diff --git a/QA/tests/nwxc_nwdft_1ar/nwxc_nwdft_1ar.nw b/QA/tests/nwxc_nwdft_1ar/nwxc_nwdft_1ar.nw index 14a0357744..f3a3f00344 100644 --- a/QA/tests/nwxc_nwdft_1ar/nwxc_nwdft_1ar.nw +++ b/QA/tests/nwxc_nwdft_1ar/nwxc_nwdft_1ar.nw @@ -43,6 +43,7 @@ end # LDA exchange set "dft:weight derivatives" T +set "dft:pstat" T dft vectors input atomic xc slater @@ -138,7 +139,7 @@ task dft energy dft direct vectors input atomic - xc xbnl07 hfexch 1.00 + xc xbnl07 hfexch cam 0.5 cam_alpha 0.0 cam_beta 1.0 end task dft energy @@ -146,7 +147,7 @@ task dft energy dft direct vectors input atomic - xc xcamb88 hfexch 1.00 + xc xcamb88 hfexch cam 0.33 cam_alpha 0.19 cam_beta 0.46 end task dft energy @@ -154,14 +155,14 @@ task dft energy dft direct vectors input atomic - xc xcamlsd hfexch 1.00 + xc xcamlsd hfexch cam 0.3 cam_alpha 0.5 cam_beta 0.5 end task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs dft vectors input atomic @@ -295,7 +296,7 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs # meta-GGA exchange @@ -431,6 +432,7 @@ dft xc hfexch optc end task dft energy +set dft:scftype RHF dft vectors input atomic @@ -861,7 +863,7 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs dft vectors input atomic @@ -922,4 +924,4 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs diff --git a/QA/tests/nwxc_nwdft_1ar/nwxc_nwdft_1ar.out b/QA/tests/nwxc_nwdft_1ar/nwxc_nwdft_1ar.out index 70879b6396..59fa16d74d 100644 --- a/QA/tests/nwxc_nwdft_1ar/nwxc_nwdft_1ar.out +++ b/QA/tests/nwxc_nwdft_1ar/nwxc_nwdft_1ar.out @@ -1,6 +1,6 @@ -All connections between all procs tested: SUCCESS argument 1 = nwxc_nwdft_1ar.nw - +All connections between all procs tested: SUCCESS + ============================== echo of input deck ============================== @@ -49,6 +49,7 @@ end # LDA exchange set "dft:weight derivatives" T +set "dft:pstat" T dft vectors input atomic xc slater @@ -57,6 +58,12 @@ task dft energy # GGA exchange +dft + vectors input atomic + xc becke86b +end +task dft energy + dft vectors input atomic xc becke88 @@ -138,28 +145,28 @@ task dft energy dft direct vectors input atomic - xc xbnl07 -# cam 0.5 cam_alpha 0.0 cam_beta 1.0 + xc xbnl07 hfexch + cam 0.5 cam_alpha 0.0 cam_beta 1.0 end task dft energy dft direct vectors input atomic - xc xcamb88 -# cam 0.33 cam_alpha 0.19 cam_beta 0.46 + xc xcamb88 hfexch + cam 0.33 cam_alpha 0.19 cam_beta 0.46 end task dft energy dft direct vectors input atomic - xc xcamlsd -# cam 0.3 cam_alpha 0.5 cam_beta 0.5 + xc xcamlsd hfexch + cam 0.3 cam_alpha 0.5 cam_beta 0.5 end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F #unset int:cando_txs @@ -201,13 +208,13 @@ task dft energy dft vectors input atomic - xc xrevpbe + xc revpbe end task dft energy dft vectors input atomic - xc xrpbe + xc rpbe end task dft energy @@ -280,7 +287,8 @@ task dft energy dft direct vectors input atomic - xc xm11 + xc xm11 hfexch + cam 0.25 cam_alpha 0.428 cam_beta 0.572 end task dft energy @@ -288,11 +296,11 @@ dft direct vectors input atomic xc xwpbe 1.00 hfexch 1.00 -# cam 0.3 cam_alpha 0.00 cam_beta 1.00 + cam 0.3 cam_alpha 0.00 cam_beta 1.00 end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F #unset int:cando_txs @@ -425,10 +433,12 @@ end task dft energy dft + odft vectors input atomic xc hfexch optc end task dft energy +set dft:scftype RHF dft vectors input atomic @@ -690,13 +700,13 @@ task dft energy dft vectors input atomic - xc revpbe + xc revpbe cpbe96 end task dft energy dft vectors input atomic - xc rpbe + xc rpbe cpbe96 end task dft energy @@ -768,13 +778,13 @@ task dft energy dft vectors input atomic - xc pkzb99 + xc xpkzb99 cpkzb99 end task dft energy dft vectors input atomic - xc tpss03 + xc xtpss03 ctpss03 end task dft energy @@ -926,26 +936,26 @@ set dft:direct F - - + + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + Copyright (c) 1994-2013 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -962,19 +972,19 @@ set dft:direct F --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-trunk/QA/../bin/LINUX64/nwchem - date = Thu Mar 13 19:18:41 2014 + program = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../bin/LINUX64/nwchem + date = Thu May 14 18:47:40 2015 - compiled = Thu_Mar_13_19:02:23_2014 - source = /home/d3y133/nwchem-dev/nwchem-trunk + compiled = Thu_May_14_18:45:55_2015 + source = /home/d3y133/nwchem-dev/nwchem-trunk-multivar nwchem branch = Development nwchem revision = 23985 ga revision = 10292 input = nwxc_nwdft_1ar.nw prefix = nwxc_dat. - data base = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.db + data base = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -992,37 +1002,37 @@ set dft:direct F Directory information --------------------- - - 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir - - - - + + 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Ar 18.0000 0.00000000 0.00000000 0.00000000 - + Atomic Mass ----------- - + Ar 39.962400 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -1031,16 +1041,17 @@ set dft:direct F X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 1 geometry Ar 0.00000000 0.00000000 0.00000000 - + library name resolved from: environment - library file name is: + library file name is: < + /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../src/basis/libraries/> Basis "ao basis" -> "" (cartesian) ----- @@ -1048,35 +1059,35 @@ set dft:direct F ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 2.95057740E+04 -0.001738 + 1 S 2.95057740E+04 -0.001737 1 S 4.41921620E+03 -0.013338 1 S 1.00057700E+03 -0.066725 1 S 2.80037980E+02 -0.229889 1 S 8.97120820E+01 -0.473574 1 S 3.02798780E+01 -0.359916 - + 2 S 5.95144060E+01 0.097026 2 S 6.39977790E+00 -0.593399 - 2 S 2.43147090E+00 -0.481081 - + 2 S 2.43147090E+00 -0.481080 + 3 S 4.18753570E+00 -0.186400 3 S 5.83256200E-01 0.689569 - + 4 S 2.07108100E-01 1.000000 - + 5 P 3.13021760E+02 0.010675 5 P 7.34872310E+01 0.076310 5 P 2.28979880E+01 0.275127 5 P 7.93221480E+00 0.504072 5 P 2.77026960E+00 0.334627 - + 6 P 1.33189530E+00 0.287700 6 P 4.61861500E-01 0.544753 - + 7 P 1.50219400E-01 1.000000 - + 8 D 8.50000000E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -1086,13 +1097,86 @@ set dft:direct F Ar user specified 8 19 4s3p1d - + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1110,12 +1194,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1127,7 +1210,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1142,7 +1225,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1151,17 +1234,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Slater Exchange (JC Slater, Phys.Rev. 81, 385 (1951) doi:10.1103/PhysRev.81.385) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -1170,209 +1248,319 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 - + Time after variat. SCF: 0.1 Time prior to 1st pass: 0.1 #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12727943 + Heap Space remaining (MW): 12.90 12899989 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -524.4337491123 -5.24D+02 1.17D-02 4.90D-01 0.3 - d= 0,ls=0.0,diis 2 -524.4402281679 -6.48D-03 6.14D-03 6.52D-03 0.3 - d= 0,ls=0.0,diis 3 -524.4403897420 -1.62D-04 2.93D-03 2.97D-03 0.4 - d= 0,ls=0.0,diis 4 -524.4407604956 -3.71D-04 1.67D-04 1.03D-05 0.4 - d= 0,ls=0.0,diis 5 -524.4407618963 -1.40D-06 2.31D-07 1.37D-11 0.4 - d= 0,ls=0.0,diis 6 -524.4407618963 -1.71D-12 1.29D-08 6.84D-14 0.5 + d= 0,ls=0.0,diis 1 -524.4337491099 -5.24D+02 1.17D-02 4.90D-01 0.1 + d= 0,ls=0.0,diis 2 -524.4402281655 -6.48D-03 6.14D-03 6.52D-03 0.1 + d= 0,ls=0.0,diis 3 -524.4403897415 -1.62D-04 2.93D-03 2.97D-03 0.1 + d= 0,ls=0.0,diis 4 -524.4407604950 -3.71D-04 1.67D-04 1.03D-05 0.1 + d= 0,ls=0.0,diis 5 -524.4407618957 -1.40D-06 2.31D-07 1.37D-11 0.1 + d= 0,ls=0.0,diis 6 -524.4407618958 -2.50D-12 1.29D-08 6.84D-14 0.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -524.440761896278 - One electron energy = -727.546115612148 - Coulomb energy = 230.865368079804 - Exchange-Corr. energy = -27.760014363934 + Total DFT energy = -524.440761895750 + One electron energy = -727.546115611780 + Coulomb energy = 230.865368079936 + Exchange-Corr. energy = -27.760014363907 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000122826 - Total iterative time = 0.4s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.137218D+02 - MO Center= -1.3D-18, 7.4D-19, 2.3D-20, r^2= 2.8D-03 + MO Center= 1.1D-18, -2.2D-18, -2.5D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.995723 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.072808D+01 - MO Center= -7.6D-17, -5.8D-17, -1.3D-17, r^2= 5.8D-02 + MO Center= 5.7D-17, -3.4D-17, 4.4D-17, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.041348 1 Ar s 1 -0.310930 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.381417D+00 - MO Center= -2.8D-17, -5.6D-20, -8.5D-18, r^2= 5.0D-02 + MO Center= -4.8D-18, 5.7D-17, -7.2D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.797371 1 Ar py 5 -0.494941 1 Ar px - 7 0.328318 1 Ar pz - + 7 -0.732267 1 Ar pz 6 0.669638 1 Ar py + Vector 4 Occ=2.000000D+00 E=-8.381417D+00 - MO Center= 5.8D-17, 1.9D-17, -2.2D-17, r^2= 5.0D-02 + MO Center= 1.4D-17, -1.8D-17, 1.5D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.709535 1 Ar pz 6 -0.554100 1 Ar py - 5 -0.422011 1 Ar px - + 6 0.728116 1 Ar py 7 0.672532 1 Ar pz + Vector 5 Occ=2.000000D+00 E=-8.381417D+00 - MO Center= 2.3D-17, -1.1D-17, -1.6D-17, r^2= 5.0D-02 + MO Center= -5.7D-17, 1.4D-17, -4.1D-19, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.751997 1 Ar px 7 0.614270 1 Ar pz - 6 0.213851 1 Ar py - + 5 0.989203 1 Ar px + Vector 6 Occ=2.000000D+00 E=-8.289619D-01 - MO Center= 1.5D-16, -5.2D-16, 6.9D-18, r^2= 6.6D-01 + MO Center= 4.8D-16, 6.6D-17, 2.7D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.650454 1 Ar s 4 0.462747 1 Ar s 2 0.404366 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-3.304175D-01 - MO Center= -5.9D-17, -8.4D-17, 1.5D-16, r^2= 9.5D-01 + MO Center= -2.6D-16, -1.9D-16, -2.6D-16, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.711745 1 Ar px 10 -0.371516 1 Ar pz - 11 0.306112 1 Ar px 5 -0.281695 1 Ar px - 13 -0.159784 1 Ar pz - + 8 0.531949 1 Ar px 10 0.454012 1 Ar pz + 9 0.397421 1 Ar py 11 0.228784 1 Ar px + 5 -0.210535 1 Ar px 13 0.195265 1 Ar pz + 7 -0.179689 1 Ar pz 12 0.170926 1 Ar py + 6 -0.157291 1 Ar py + Vector 8 Occ=2.000000D+00 E=-3.304175D-01 - MO Center= 2.5D-16, 6.5D-17, 2.0D-16, r^2= 9.5D-01 + MO Center= 9.3D-17, 3.5D-16, -2.7D-16, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.688701 1 Ar pz 8 0.343243 1 Ar px - 13 0.296201 1 Ar pz 7 -0.272574 1 Ar pz - 9 0.234339 1 Ar py - + 9 0.663001 1 Ar py 10 -0.439286 1 Ar pz + 12 0.285148 1 Ar py 6 -0.262403 1 Ar py + 13 -0.188931 1 Ar pz 7 0.173861 1 Ar pz + Vector 9 Occ=2.000000D+00 E=-3.304175D-01 - MO Center= -1.7D-16, 6.7D-16, -1.2D-16, r^2= 9.5D-01 + MO Center= -5.4D-17, 5.4D-17, 7.0D-17, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.767913 1 Ar py 12 0.330269 1 Ar py - 6 -0.303925 1 Ar py 10 -0.186297 1 Ar pz - 8 -0.150474 1 Ar px - + 8 0.591247 1 Ar px 10 -0.497937 1 Ar pz + 11 0.254287 1 Ar px 5 -0.234004 1 Ar px + 9 -0.222544 1 Ar py 13 -0.214156 1 Ar pz + 7 0.197074 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 4.250899D-01 - MO Center= 1.9D-16, -3.4D-16, -2.6D-15, r^2= 2.5D+00 + MO Center= 1.7D-15, 2.1D-15, 3.6D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.198014 1 Ar pz 10 -1.062065 1 Ar pz - 7 0.300783 1 Ar pz - + 12 0.910725 1 Ar py 9 -0.807377 1 Ar py + 11 0.777970 1 Ar px 8 -0.689687 1 Ar px + 6 0.228654 1 Ar py 5 0.195323 1 Ar px + 13 0.157531 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 4.250899D-01 - MO Center= 1.2D-15, -6.3D-15, 7.9D-16, r^2= 2.5D+00 + MO Center= 2.5D-15, -2.2D-15, 8.4D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.176829 1 Ar py 9 -1.043285 1 Ar py - 6 0.295464 1 Ar py 11 -0.227293 1 Ar px - 8 0.201500 1 Ar px 13 -0.151269 1 Ar pz - + 11 0.916711 1 Ar px 8 -0.812685 1 Ar px + 12 -0.786578 1 Ar py 9 0.697318 1 Ar py + 5 0.230157 1 Ar px 6 -0.197485 1 Ar py + Vector 12 Occ=0.000000D+00 E= 4.250899D-01 - MO Center= -2.0D-16, -1.3D-16, -9.4D-17, r^2= 2.5D+00 + MO Center= -3.8D-16, -3.9D-16, 3.8D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.184726 1 Ar px 8 -1.050285 1 Ar px - 5 0.297447 1 Ar px 12 0.233546 1 Ar py - 9 -0.207044 1 Ar py - + 13 1.197601 1 Ar pz 10 -1.061699 1 Ar pz + 7 0.300679 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 5.279256D-01 - MO Center= -1.0D-15, 6.5D-15, 1.9D-15, r^2= 1.7D+00 + MO Center= -4.0D-15, 5.6D-16, -4.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.954913 1 Ar s 3 -1.336068 1 Ar s 14 -0.255494 1 Ar dxx 17 -0.255494 1 Ar dyy 19 -0.255494 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.055725D-01 - MO Center= -1.5D-16, 1.5D-16, 5.9D-17, r^2= 5.8D-01 + MO Center= 4.3D-17, -7.6D-17, 1.5D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.475395 1 Ar dxy 18 -0.824732 1 Ar dyz - 19 0.199876 1 Ar dzz 14 -0.171425 1 Ar dxx - + 14 0.984417 1 Ar dxx 19 -0.632098 1 Ar dzz + 17 -0.352319 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 9.055725D-01 - MO Center= -3.2D-16, -5.6D-17, 3.8D-16, r^2= 5.8D-01 + MO Center= -1.4D-18, -1.5D-17, -8.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.691168 1 Ar dxz 18 0.337895 1 Ar dyz - + 17 0.935692 1 Ar dyy 19 -0.773010 1 Ar dzz + 14 -0.162682 1 Ar dxx + Vector 16 Occ=0.000000D+00 E= 9.055725D-01 - MO Center= -3.0D-17, 2.1D-16, -6.5D-17, r^2= 5.8D-01 + MO Center= 1.7D-16, 2.4D-16, 1.4D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.468733 1 Ar dyz 15 0.843786 1 Ar dxy - 16 -0.357962 1 Ar dxz - + 18 1.376418 1 Ar dyz 16 0.841691 1 Ar dxz + 15 0.628574 1 Ar dxy + Vector 17 Occ=0.000000D+00 E= 9.055725D-01 - MO Center= 1.1D-16, 1.8D-18, -1.4D-16, r^2= 5.8D-01 + MO Center= -2.7D-17, 3.1D-17, 1.6D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.845941 1 Ar dxx 19 -0.845277 1 Ar dzz - 15 0.304681 1 Ar dxy 18 -0.216616 1 Ar dyz - + 16 1.123382 1 Ar dxz 18 -1.050910 1 Ar dyz + 15 0.793466 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 9.055725D-01 - MO Center= -7.0D-17, 4.3D-16, -5.4D-17, r^2= 5.8D-01 + MO Center= -3.1D-16, 2.0D-16, -1.6D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.998067 1 Ar dyy 14 -0.503526 1 Ar dxx - 19 -0.494542 1 Ar dzz - + 15 1.404984 1 Ar dxy 16 -1.007978 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.180570D+00 - MO Center= 2.8D-17, -9.3D-17, -6.7D-17, r^2= 6.5D-01 + MO Center= -7.9D-19, 1.4D-17, 5.2D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.825531 1 Ar s 14 -2.025082 1 Ar dxx 17 -2.025082 1 Ar dyy 19 -2.025082 1 Ar dzz 4 0.915113 1 Ar s 2 0.682715 1 Ar s 1 -0.198954 1 Ar s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.81E-4 2.83E-4 2.85E-4 4.75E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.90E-2 2.20E-2 2.40E-2 3.52E-2 3.53E-2 3.53E-2 3.53E-2 0.0 0.0 0.0 +dft: xc 6 6 6 4.70E-2 5.00E-2 5.20E-2 5.35E-2 5.35E-2 5.35E-2 8.92E-3 0.0 0.0 0.0 +dft:xcrho 48 57 72 7.00E-3 8.00E-3 1.00E-2 7.13E-3 7.88E-3 8.57E-3 1.19E-4 0.0 0.0 0.0 +dft:tabcd 48 57 72 4.00E-3 4.50E-3 5.00E-3 4.94E-3 5.43E-3 5.75E-3 7.99E-5 0.0 0.0 0.0 +dft:ebf 48 57 72 5.00E-3 8.50E-3 1.20E-2 6.65E-3 7.29E-3 7.82E-3 1.09E-4 0.0 0.0 0.0 +dft:excf 48 57 72 0.0 2.50E-4 1.00E-3 7.39E-4 7.56E-4 7.86E-4 1.09E-5 0.0 0.0 0.0 +dft:diag 7 7 7 0.0 0.0 0.0 4.91E-4 4.92E-4 4.93E-4 7.04E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 2.50E-4 1.00E-3 4.48E-5 4.79E-5 5.10E-5 8.50E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 9.99E-4 1.00E-3 1.00E-3 6.41E-4 6.43E-4 6.46E-4 1.08E-4 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.50E-3 3.00E-3 2.37E-3 2.37E-3 2.37E-3 3.95E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 4.70E-2 5.05E-2 5.30E-2 5.41E-2 5.41E-2 5.41E-2 9.01E-3 0.0 0.0 0.0 +dft:dgemm 49 49 49 9.99E-4 1.00E-3 1.00E-3 1.44E-3 1.48E-3 1.50E-3 3.06E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.75E-3 6.00E-3 5.23E-3 5.27E-3 5.28E-3 5.28E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.00E-2 8.17E-2 8.30E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 +dft:total 1 1 1 9.20E-2 9.37E-2 9.50E-2 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.24D+02 + with a timing overhead of 1.30D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.5s wall: 0.5s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F T T F 0.000000 1.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1390,12 +1578,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1986 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -1407,7 +1594,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1422,7 +1609,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1431,17 +1618,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Becke88 Exchange (AD Becke, Phys.Rev.A 38, 3098 (1988) doi:10.1103/PhysRevA.38.3098) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -1450,204 +1632,706 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 - - Time after variat. SCF: 0.6 - Time prior to 1st pass: 0.6 + + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12727943 + Heap Space remaining (MW): 12.90 12899989 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.7152634765 -5.27D+02 6.85D-03 2.00D-01 0.8 - d= 0,ls=0.0,diis 2 -526.7187343681 -3.47D-03 1.75D-03 1.05D-03 0.9 - d= 0,ls=0.0,diis 3 -526.7187548189 -2.05D-05 8.61D-04 2.09D-04 1.0 - d= 0,ls=0.0,diis 4 -526.7187800583 -2.52D-05 1.26D-04 5.83D-06 1.1 - d= 0,ls=0.0,diis 5 -526.7187808474 -7.89D-07 6.31D-08 1.25D-12 1.2 + d= 0,ls=0.0,diis 1 -526.7400634647 -5.27D+02 7.16D-03 1.94D-01 0.2 + d= 0,ls=0.0,diis 2 -526.7435010183 -3.44D-03 2.51D-03 1.50D-03 0.2 + d= 0,ls=0.0,diis 3 -526.7435311028 -3.01D-05 1.22D-03 4.72D-04 0.2 + d= 0,ls=0.0,diis 4 -526.7435900893 -5.90D-05 1.17D-04 5.02D-06 0.2 + d= 0,ls=0.0,diis 5 -526.7435907774 -6.88D-07 7.14D-08 1.61D-12 0.3 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -526.718780847401 - One electron energy = -727.862046631605 - Coulomb energy = 231.212492895422 - Exchange-Corr. energy = -30.069227111218 + Total DFT energy = -526.743590777405 + One electron energy = -727.818679070864 + Coulomb energy = 231.166106262141 + Exchange-Corr. energy = -30.091017968682 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 18.000000119350 - - Total iterative time = 0.6s + Numeric. integr. density = 18.000000120409 + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.142387D+02 + MO Center= 2.4D-19, -3.1D-19, 1.4D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996295 1 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.079687D+01 + MO Center= 4.6D-17, -3.5D-17, -1.8D-16, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044682 1 Ar s 1 -0.310784 1 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.419369D+00 + MO Center= 6.2D-17, 4.3D-17, 8.5D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.831048 1 Ar pz 5 0.506490 1 Ar px + 6 0.207695 1 Ar py + + Vector 4 Occ=2.000000D+00 E=-8.419369D+00 + MO Center= -4.0D-17, -1.7D-17, 1.8D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.904185 1 Ar py 7 -0.356359 1 Ar pz + 5 0.213936 1 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.419369D+00 + MO Center= -9.4D-17, 1.1D-17, 5.7D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.829463 1 Ar px 7 -0.415545 1 Ar pz + 6 -0.360032 1 Ar py + + Vector 6 Occ=2.000000D+00 E=-8.428731D-01 + MO Center= -4.8D-18, -5.6D-17, -4.4D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.653758 1 Ar s 4 0.452630 1 Ar s + 2 0.401039 1 Ar s + + Vector 7 Occ=2.000000D+00 E=-3.391296D-01 + MO Center= -2.0D-16, -2.4D-16, 5.9D-17, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.663340 1 Ar py 8 0.379851 1 Ar px + 12 0.281418 1 Ar py 6 -0.261001 1 Ar py + 10 -0.260062 1 Ar pz 11 0.161150 1 Ar px + + Vector 8 Occ=2.000000D+00 E=-3.391296D-01 + MO Center= -1.2D-16, 2.7D-16, 4.7D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.738379 1 Ar pz 9 0.321792 1 Ar py + 13 0.313253 1 Ar pz 7 -0.290526 1 Ar pz + + Vector 9 Occ=2.000000D+00 E=-3.391296D-01 + MO Center= 4.6D-17, -3.8D-18, -7.6D-17, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.710259 1 Ar px 9 -0.329193 1 Ar py + 11 0.301323 1 Ar px 5 -0.279462 1 Ar px + 10 0.197743 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 4.156701D-01 + MO Center= -3.8D-16, -8.1D-16, -8.1D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.822078 1 Ar pz 12 0.809371 1 Ar py + 10 -0.726672 1 Ar pz 9 -0.715440 1 Ar py + 11 0.361844 1 Ar px 8 -0.319851 1 Ar px + 7 0.204740 1 Ar pz 6 0.201575 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 4.156701D-01 + MO Center= 5.5D-16, 2.7D-16, -4.6D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.907129 1 Ar px 8 -0.801852 1 Ar px + 13 -0.726819 1 Ar pz 10 0.642468 1 Ar pz + 12 0.332681 1 Ar py 9 -0.294072 1 Ar py + 5 0.225922 1 Ar px 7 -0.181015 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 4.156701D-01 + MO Center= -9.7D-16, 9.4D-16, -8.9D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.834306 1 Ar py 9 -0.737481 1 Ar py + 11 -0.712749 1 Ar px 8 0.630031 1 Ar px + 13 -0.507688 1 Ar pz 10 0.448768 1 Ar pz + 6 0.207785 1 Ar py 5 -0.177511 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 5.235925D-01 + MO Center= 7.7D-16, -5.8D-16, 2.0D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.957684 1 Ar s 3 -1.330547 1 Ar s + 14 -0.256770 1 Ar dxx 17 -0.256770 1 Ar dyy + 19 -0.256770 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.941191D-01 + MO Center= 5.9D-17, 1.8D-17, 1.2D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.937712 1 Ar dyy 14 -0.707304 1 Ar dxx + 18 -0.333411 1 Ar dyz 19 -0.230408 1 Ar dzz + + Vector 15 Occ=0.000000D+00 E= 8.941191D-01 + MO Center= -1.6D-16, -7.5D-17, 2.0D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.124809 1 Ar dyz 16 1.058513 1 Ar dxz + 15 -0.693895 1 Ar dxy 14 -0.196741 1 Ar dxx + 17 0.163072 1 Ar dyy + + Vector 16 Occ=0.000000D+00 E= 8.941191D-01 + MO Center= -9.1D-18, -4.1D-17, 1.3D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.957164 1 Ar dzz 14 -0.673208 1 Ar dxx + 16 -0.304349 1 Ar dxz 17 -0.283956 1 Ar dyy + + Vector 17 Occ=0.000000D+00 E= 8.941191D-01 + MO Center= 3.8D-17, 3.6D-17, 3.9D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.282357 1 Ar dxz 15 0.920406 1 Ar dxy + 18 -0.649110 1 Ar dyz 19 0.170107 1 Ar dzz + + Vector 18 Occ=0.000000D+00 E= 8.941191D-01 + MO Center= 2.0D-16, 6.6D-18, 1.3D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.286920 1 Ar dxy 18 1.096200 1 Ar dyz + 16 -0.357023 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.172974D+00 + MO Center= 5.9D-17, 1.5D-17, -8.1D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.826885 1 Ar s 14 -2.024900 1 Ar dxx + 17 -2.024900 1 Ar dyy 19 -2.024900 1 Ar dzz + 4 0.914245 1 Ar s 2 0.679646 1 Ar s + 1 -0.197430 1 Ar s + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.34E-4 2.36E-4 2.38E-4 4.77E-5 0.0 0.0 0.0 +dft: gues 1 1 1 3.20E-2 3.22E-2 3.30E-2 3.37E-2 3.37E-2 3.37E-2 3.37E-2 0.0 0.0 0.0 +dft: xc 5 5 5 8.50E-2 8.70E-2 8.80E-2 8.98E-2 8.98E-2 8.98E-2 1.80E-2 0.0 0.0 0.0 +dft:xcrho 30 47 60 1.20E-2 1.42E-2 1.70E-2 1.44E-2 1.49E-2 1.59E-2 2.65E-4 0.0 0.0 0.0 +dft:tabcd 30 47 60 1.90E-2 2.22E-2 2.40E-2 1.95E-2 2.04E-2 2.16E-2 3.60E-4 0.0 0.0 0.0 +dft:ebf 30 47 60 1.80E-2 1.97E-2 2.10E-2 1.73E-2 1.81E-2 1.90E-2 3.17E-4 0.0 0.0 0.0 +dft:excf 30 47 60 1.00E-3 2.75E-3 4.00E-3 3.14E-3 3.42E-3 3.57E-3 5.95E-5 0.0 0.0 0.0 +dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 4.10E-4 4.11E-4 4.13E-4 6.88E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.91E-5 4.05E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 5.13E-4 5.16E-4 5.18E-4 1.04E-4 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 0.0 0.0 1.82E-3 1.83E-3 1.83E-3 3.65E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 8.50E-2 8.70E-2 8.80E-2 9.03E-2 9.03E-2 9.03E-2 1.81E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.13E-3 1.17E-3 1.19E-3 2.90E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.25E-3 5.00E-3 4.90E-3 4.94E-3 4.95E-3 4.95E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.14 0.14 0.15 0.15 0.15 0.15 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 1.08D-04s + + + Task times cpu: 0.1s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 1.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592639 + LUMO = 0.610043 + + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 + + #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.90 12899989 + Stack Space remaining (MW): 13.11 13107002 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -526.7152632767 -5.27D+02 6.85D-03 2.00D-01 0.3 + d= 0,ls=0.0,diis 2 -526.7187341672 -3.47D-03 1.75D-03 1.05D-03 0.4 + d= 0,ls=0.0,diis 3 -526.7187548180 -2.07D-05 8.61D-04 2.09D-04 0.4 + d= 0,ls=0.0,diis 4 -526.7187800578 -2.52D-05 1.26D-04 5.83D-06 0.4 + d= 0,ls=0.0,diis 5 -526.7187808469 -7.89D-07 6.21D-08 1.20D-12 0.4 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -526.718780846873 + One electron energy = -727.862046498568 + Coulomb energy = 231.212492752626 + Exchange-Corr. energy = -30.069227100932 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000119351 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-1.142304D+02 - MO Center= -2.6D-18, -1.0D-18, 1.8D-18, r^2= 2.8D-03 + MO Center= 3.0D-18, -3.0D-18, -2.0D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996273 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.079399D+01 - MO Center= -1.6D-17, -1.4D-17, -1.3D-16, r^2= 5.8D-02 + MO Center= 2.1D-17, -2.4D-17, 1.1D-16, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.044556 1 Ar s 1 -0.310789 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.419803D+00 - MO Center= 2.8D-17, -4.3D-19, 3.6D-17, r^2= 5.0D-02 + MO Center= 1.8D-17, -8.2D-18, -2.6D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.898652 1 Ar px 7 0.404176 1 Ar pz - + 5 0.704238 1 Ar px 7 -0.609769 1 Ar pz + 6 -0.350095 1 Ar py + Vector 4 Occ=2.000000D+00 E=-8.419803D+00 - MO Center= -1.8D-17, 8.1D-18, 9.0D-17, r^2= 5.0D-02 + MO Center= -2.1D-17, -5.7D-18, -8.5D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.902449 1 Ar pz 5 -0.415149 1 Ar px - + 5 0.694644 1 Ar px 7 0.526639 1 Ar pz + 6 0.480059 1 Ar py + Vector 5 Occ=2.000000D+00 E=-8.419803D+00 - MO Center= -1.2D-17, 4.2D-17, -5.0D-18, r^2= 5.0D-02 + MO Center= -2.0D-17, 4.0D-17, -6.3D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.983545 1 Ar py - + 6 0.798319 1 Ar py 7 -0.584096 1 Ar pz + Vector 6 Occ=2.000000D+00 E=-8.418257D-01 - MO Center= 1.3D-16, -9.6D-17, 2.1D-16, r^2= 6.5D-01 + MO Center= 1.3D-18, 5.4D-17, 1.0D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.653019 1 Ar s 4 0.454230 1 Ar s 2 0.401193 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-3.384596D-01 - MO Center= -8.5D-17, -4.9D-17, -3.9D-18, r^2= 9.4D-01 + MO Center= -9.1D-17, -6.1D-17, 9.7D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.784975 1 Ar px 11 0.330998 1 Ar px - 5 -0.308693 1 Ar px 10 0.181005 1 Ar pz - + 10 0.717606 1 Ar pz 9 -0.362877 1 Ar py + 13 0.302590 1 Ar pz 7 -0.282199 1 Ar pz + 12 -0.153013 1 Ar py + Vector 8 Occ=2.000000D+00 E=-3.384596D-01 - MO Center= -6.1D-18, -6.6D-17, 5.1D-17, r^2= 9.4D-01 + MO Center= 1.9D-17, 4.8D-17, 1.2D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.783693 1 Ar pz 13 0.330457 1 Ar pz - 7 -0.308188 1 Ar pz 8 -0.171299 1 Ar px - + 9 0.664243 1 Ar py 10 0.369212 1 Ar pz + 12 0.280089 1 Ar py 8 0.276709 1 Ar px + 6 -0.261214 1 Ar py 13 0.155684 1 Ar pz + Vector 9 Occ=2.000000D+00 E=-3.384596D-01 - MO Center= 3.4D-17, 3.3D-16, 8.2D-17, r^2= 9.4D-01 + MO Center= 8.9D-17, -4.4D-17, 1.8D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.798977 1 Ar py 12 0.336902 1 Ar py - 6 -0.314199 1 Ar py - + 8 0.755030 1 Ar px 11 0.318370 1 Ar px + 5 -0.296916 1 Ar px 9 -0.284966 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.213824D-01 - MO Center= 1.1D-16, -3.2D-15, 8.8D-17, r^2= 2.5D+00 + MO Center= -1.9D-15, -2.0D-15, -5.1D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.205985 1 Ar py 9 -1.064637 1 Ar py - 6 0.299829 1 Ar py - + 13 1.063074 1 Ar pz 10 -0.938476 1 Ar pz + 12 0.424766 1 Ar py 11 0.390268 1 Ar px + 9 -0.374981 1 Ar py 8 -0.344526 1 Ar px + 7 0.264299 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 4.213824D-01 - MO Center= 2.4D-15, 2.3D-16, 1.2D-15, r^2= 2.5D+00 + MO Center= -3.6D-16, -1.1D-17, 1.2D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.068113 1 Ar px 8 -0.942924 1 Ar px - 13 0.560124 1 Ar pz 10 -0.494474 1 Ar pz - 5 0.265552 1 Ar px - + 11 1.143315 1 Ar px 8 -1.009312 1 Ar px + 13 -0.339136 1 Ar pz 10 0.299388 1 Ar pz + 5 0.284248 1 Ar px 12 -0.201692 1 Ar py + 9 0.178053 1 Ar py + Vector 12 Occ=0.000000D+00 E= 4.213824D-01 - MO Center= 2.1D-15, 1.0D-16, -4.0D-15, r^2= 2.5D+00 + MO Center= 4.6D-17, 3.5D-15, -1.6D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.071565 1 Ar pz 10 -0.945972 1 Ar pz - 11 -0.560720 1 Ar px 8 0.495000 1 Ar px - 7 0.266410 1 Ar pz - + 12 1.114341 1 Ar py 9 -0.983734 1 Ar py + 13 -0.466607 1 Ar pz 10 0.411918 1 Ar pz + 6 0.277045 1 Ar py + Vector 13 Occ=0.000000D+00 E= 5.248622D-01 - MO Center= -4.5D-15, 3.0D-15, 2.5D-15, r^2= 1.7D+00 + MO Center= 2.0D-15, -1.6D-15, 6.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.956895 1 Ar s 3 -1.332878 1 Ar s 14 -0.255807 1 Ar dxx 17 -0.255807 1 Ar dyy 19 -0.255807 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.954631D-01 - MO Center= 4.4D-17, -2.8D-17, -1.6D-16, r^2= 5.8D-01 + MO Center= -5.7D-17, 1.5D-17, -9.5D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.580552 1 Ar dyz 15 -0.460760 1 Ar dxy - 19 0.289015 1 Ar dzz 14 -0.222363 1 Ar dxx - + 14 0.990960 1 Ar dxx 19 -0.569208 1 Ar dzz + 17 -0.421752 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 8.954631D-01 - MO Center= 3.3D-17, -9.7D-17, 2.7D-17, r^2= 5.8D-01 + MO Center= -1.5D-17, -8.9D-17, 4.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.622579 1 Ar dxy 18 0.409298 1 Ar dyz - 16 -0.343453 1 Ar dxz 14 -0.150215 1 Ar dxx - + 17 0.894766 1 Ar dyy 19 -0.821057 1 Ar dzz + 18 -0.159739 1 Ar dyz + Vector 16 Occ=0.000000D+00 E= 8.954631D-01 - MO Center= -1.6D-16, -4.4D-19, -7.9D-17, r^2= 5.8D-01 + MO Center= 3.2D-17, 1.2D-16, 1.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.670548 1 Ar dxz 15 0.338453 1 Ar dxy - 19 0.158219 1 Ar dzz - + 18 1.568916 1 Ar dyz 16 0.577458 1 Ar dxz + 15 -0.380635 1 Ar dxy + Vector 17 Occ=0.000000D+00 E= 8.954631D-01 - MO Center= 6.1D-17, 4.6D-17, -1.0D-16, r^2= 5.8D-01 + MO Center= 1.0D-16, 1.6D-16, 1.6D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.849210 1 Ar dxx 19 -0.754485 1 Ar dzz - 18 0.545764 1 Ar dyz 16 0.251974 1 Ar dxz - 15 0.199730 1 Ar dxy - + 15 1.640024 1 Ar dxy 18 0.497739 1 Ar dyz + 16 -0.229176 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 8.954631D-01 - MO Center= 1.9D-17, -1.7D-16, -7.2D-17, r^2= 5.8D-01 + MO Center= 2.1D-16, -4.7D-17, 1.5D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.992097 1 Ar dyy 19 -0.551479 1 Ar dzz - 14 -0.440619 1 Ar dxx - + 16 1.613629 1 Ar dxz 18 -0.501693 1 Ar dyz + 15 0.377915 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.174045D+00 - MO Center= -4.3D-17, -4.7D-17, -3.2D-17, r^2= 6.5D-01 + MO Center= 2.0D-17, 4.6D-17, 4.0D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.826202 1 Ar s 14 -2.025024 1 Ar dxx 17 -2.025024 1 Ar dyy 19 -2.025024 1 Ar dzz 4 0.915142 1 Ar s 2 0.679745 1 Ar s 1 -0.197445 1 Ar s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.48E-4 2.50E-4 2.51E-4 5.02E-5 0.0 0.0 0.0 +dft: gues 1 1 1 3.20E-2 3.25E-2 3.30E-2 3.33E-2 3.33E-2 3.33E-2 3.33E-2 0.0 0.0 0.0 +dft: xc 5 5 5 8.80E-2 8.82E-2 8.90E-2 9.01E-2 9.01E-2 9.01E-2 1.80E-2 0.0 0.0 0.0 +dft:xcrho 35 47 55 1.20E-2 1.62E-2 1.90E-2 1.47E-2 1.51E-2 1.59E-2 2.89E-4 0.0 0.0 0.0 +dft:tabcd 35 47 55 1.80E-2 1.97E-2 2.10E-2 1.96E-2 2.04E-2 2.20E-2 4.00E-4 0.0 0.0 0.0 +dft:ebf 35 47 55 1.40E-2 1.70E-2 2.00E-2 1.73E-2 1.79E-2 1.89E-2 3.44E-4 0.0 0.0 0.0 +dft:excf 35 47 55 0.0 2.00E-3 6.00E-3 3.27E-3 3.45E-3 3.61E-3 6.57E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 4.01E-4 4.03E-4 4.04E-4 6.74E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.86E-5 4.06E-5 4.36E-5 8.73E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 5.07E-4 5.08E-4 5.10E-4 1.02E-4 0.0 0.0 0.0 +dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 1.80E-3 1.80E-3 1.80E-3 3.61E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 9.00E-2 9.02E-2 9.10E-2 9.06E-2 9.06E-2 9.06E-2 1.81E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 0.0 0.0 1.12E-3 1.16E-3 1.17E-3 2.86E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 4.00E-3 5.00E-3 4.81E-3 4.85E-3 4.87E-3 4.87E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.14 0.14 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 1.61D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.7s wall: 0.7s - - + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.194300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F T T F 0.000000 1.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1665,12 +2349,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -1682,7 +2366,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1697,7 +2381,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1706,18 +2390,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.19430000 Hartree-Fock Exchange - 1.00000000 B97 Exchange (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -1726,201 +2404,316 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 - - Time after variat. SCF: 1.3 - Time prior to 1st pass: 1.3 + + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12727943 + Heap Space remaining (MW): 12.90 12899989 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.4168346706 -5.26D+02 5.27D-03 1.15D-01 1.5 - d= 0,ls=0.0,diis 2 -526.4186667344 -1.83D-03 1.45D-03 5.66D-04 1.7 - d= 0,ls=0.0,diis 3 -526.4186877077 -2.10D-05 6.02D-04 1.16D-04 1.8 - d= 0,ls=0.0,diis 4 -526.4187019602 -1.43D-05 5.51D-05 1.15D-06 1.9 - d= 0,ls=0.0,diis 5 -526.4187021094 -1.49D-07 4.10D-07 6.51D-11 2.0 + d= 0,ls=0.0,diis 1 -526.4168346661 -5.26D+02 5.27D-03 1.15D-01 0.5 + d= 0,ls=0.0,diis 2 -526.4186667298 -1.83D-03 1.45D-03 5.66D-04 0.5 + d= 0,ls=0.0,diis 3 -526.4186877072 -2.10D-05 6.02D-04 1.16D-04 0.6 + d= 0,ls=0.0,diis 4 -526.4187019598 -1.43D-05 5.51D-05 1.15D-06 0.6 + d= 0,ls=0.0,diis 5 -526.4187021089 -1.49D-07 4.10D-07 6.51D-11 0.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -526.418702109438 - One electron energy = -727.882520316347 - Coulomb energy = 231.239677558841 - Exchange-Corr. energy = -29.775859351932 + Total DFT energy = -526.418702108945 + One electron energy = -727.882520313790 + Coulomb energy = 231.239677556617 + Exchange-Corr. energy = -29.775859351772 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000119069 - Total iterative time = 0.7s - + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.149877D+02 - MO Center= 2.2D-18, -1.9D-19, -2.9D-18, r^2= 2.8D-03 + MO Center= 2.0D-18, 9.0D-19, -2.9D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996241 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.107996D+01 - MO Center= 2.9D-17, 7.6D-18, 2.1D-17, r^2= 5.7D-02 + MO Center= 1.2D-17, -7.2D-18, 3.5D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.046784 1 Ar s 1 -0.311678 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.627305D+00 - MO Center= -5.8D-18, 5.1D-18, 3.7D-18, r^2= 5.0D-02 + MO Center= -9.8D-18, -1.7D-17, 1.7D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.979657 1 Ar px 6 -0.175607 1 Ar py - + 5 0.994135 1 Ar px + Vector 4 Occ=2.000000D+00 E=-8.627305D+00 - MO Center= -5.1D-17, -2.2D-17, 2.3D-17, r^2= 5.0D-02 + MO Center= -3.6D-18, 2.2D-17, -5.0D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.930329 1 Ar py 7 -0.307873 1 Ar pz - 5 0.177007 1 Ar px - + 7 0.985610 1 Ar pz + Vector 5 Occ=2.000000D+00 E=-8.627305D+00 - MO Center= -1.3D-18, -2.3D-17, -3.1D-17, r^2= 5.0D-02 + MO Center= 1.0D-17, 1.7D-17, -1.7D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.946457 1 Ar pz 6 0.308674 1 Ar py - + 6 0.986926 1 Ar py + Vector 6 Occ=2.000000D+00 E=-9.237280D-01 - MO Center= 1.5D-16, 1.1D-16, -2.0D-17, r^2= 6.5D-01 + MO Center= 1.1D-16, 3.6D-17, 1.2D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.638732 1 Ar s 4 0.454334 1 Ar s 2 0.396848 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-3.840048D-01 - MO Center= 2.0D-17, 8.1D-17, -4.3D-17, r^2= 9.4D-01 + MO Center= 1.1D-17, -8.3D-17, -2.8D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.773262 1 Ar py 12 0.325525 1 Ar py - 6 -0.302939 1 Ar py 8 -0.237796 1 Ar px - + 9 0.590277 1 Ar py 8 0.458415 1 Ar px + 10 0.310046 1 Ar pz 12 0.248493 1 Ar py + 6 -0.231252 1 Ar py 11 0.192982 1 Ar px + 5 -0.179592 1 Ar px + Vector 8 Occ=2.000000D+00 E=-3.840048D-01 - MO Center= -7.2D-17, -7.2D-17, 5.1D-17, r^2= 9.4D-01 + MO Center= -1.3D-16, 4.4D-17, -1.4D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.766555 1 Ar px 11 0.322702 1 Ar px - 5 -0.300312 1 Ar px 9 0.233592 1 Ar py - + 8 0.652332 1 Ar px 9 -0.474887 1 Ar py + 11 0.274616 1 Ar px 5 -0.255562 1 Ar px + 12 -0.199916 1 Ar py 6 0.186045 1 Ar py + Vector 9 Occ=2.000000D+00 E=-3.840048D-01 - MO Center= 4.9D-17, -7.7D-17, 7.7D-17, r^2= 9.4D-01 + MO Center= 6.6D-17, 2.2D-17, -1.2D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.801220 1 Ar pz 13 0.337295 1 Ar pz - 7 -0.313892 1 Ar pz - + 10 0.744933 1 Ar pz 13 0.313599 1 Ar pz + 7 -0.291841 1 Ar pz 9 -0.284176 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.660629D-01 - MO Center= -1.1D-17, 8.7D-16, -7.8D-17, r^2= 2.5D+00 + MO Center= 1.1D-15, -9.0D-17, -1.7D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.209354 1 Ar py 9 -1.067254 1 Ar py - 6 0.299602 1 Ar py - + 11 1.191902 1 Ar px 8 -1.051853 1 Ar px + 5 0.295278 1 Ar px 13 -0.203104 1 Ar pz + 10 0.179239 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 4.660629D-01 - MO Center= 1.2D-15, -5.0D-17, -4.4D-16, r^2= 2.5D+00 + MO Center= -1.0D-16, 3.7D-16, -7.6D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.144931 1 Ar px 8 -1.010401 1 Ar px - 13 -0.390156 1 Ar pz 10 0.344313 1 Ar pz - 5 0.283642 1 Ar px - + 13 1.070948 1 Ar pz 10 -0.945111 1 Ar pz + 12 -0.537101 1 Ar py 9 0.473991 1 Ar py + 7 0.265313 1 Ar pz 11 0.166523 1 Ar px + Vector 12 Occ=0.000000D+00 E= 4.660629D-01 - MO Center= -2.1D-16, 4.1D-17, -6.4D-16, r^2= 2.5D+00 + MO Center= -9.4D-17, -7.1D-16, -3.8D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.144778 1 Ar pz 10 -1.010266 1 Ar pz - 11 0.389961 1 Ar px 8 -0.344140 1 Ar px - 7 0.283604 1 Ar pz - + 12 1.083238 1 Ar py 9 -0.955957 1 Ar py + 13 0.524362 1 Ar pz 10 -0.462749 1 Ar pz + 6 0.268358 1 Ar py + Vector 13 Occ=0.000000D+00 E= 5.751032D-01 - MO Center= -6.8D-16, -8.0D-16, 1.1D-15, r^2= 1.7D+00 + MO Center= -1.0D-15, 4.9D-16, 1.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.959715 1 Ar s 3 -1.319091 1 Ar s 14 -0.263633 1 Ar dxx 17 -0.263633 1 Ar dyy 19 -0.263633 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.577580D-01 - MO Center= -1.1D-16, 2.1D-16, 2.6D-17, r^2= 5.8D-01 + MO Center= -7.2D-17, 1.3D-17, -4.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.724321 1 Ar dxy - + 17 0.966012 1 Ar dyy 14 -0.616586 1 Ar dxx + 19 -0.349426 1 Ar dzz 16 -0.331269 1 Ar dxz + Vector 15 Occ=0.000000D+00 E= 9.577580D-01 - MO Center= -2.1D-16, 8.4D-18, 2.0D-16, r^2= 5.8D-01 + MO Center= 1.3D-16, -3.9D-17, -4.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.722339 1 Ar dxz - + 19 0.935795 1 Ar dzz 14 -0.754785 1 Ar dxx + 16 -0.186915 1 Ar dxz 17 -0.181011 1 Ar dyy + Vector 16 Occ=0.000000D+00 E= 9.577580D-01 - MO Center= -3.2D-18, 2.8D-17, -8.2D-17, r^2= 5.8D-01 + MO Center= 9.9D-18, 1.0D-17, -3.9D-19, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.724704 1 Ar dyz - + 16 1.545509 1 Ar dxz 15 0.572807 1 Ar dxy + 18 0.450276 1 Ar dyz 14 -0.153916 1 Ar dxx + Vector 17 Occ=0.000000D+00 E= 9.577580D-01 - MO Center= -1.3D-17, 4.4D-18, 2.1D-16, r^2= 5.8D-01 + MO Center= -6.0D-17, 7.0D-17, 1.9D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.960557 1 Ar dzz 17 -0.708023 1 Ar dyy - 14 -0.252534 1 Ar dxx - + 18 1.655620 1 Ar dyz 15 -0.378448 1 Ar dxy + 16 -0.326085 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 9.577580D-01 - MO Center= 1.6D-16, 6.1D-17, -1.9D-17, r^2= 5.8D-01 + MO Center= 3.8D-17, 1.3D-16, -5.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.964776 1 Ar dxx 17 -0.705511 1 Ar dyy - 19 -0.259265 1 Ar dzz - + 15 1.582571 1 Ar dxy 16 -0.600329 1 Ar dxz + 18 0.228605 1 Ar dyz 14 0.157844 1 Ar dxx + Vector 19 Occ=0.000000D+00 E= 4.289814D+00 - MO Center= -4.8D-17, 4.1D-17, 7.9D-19, r^2= 6.5D-01 + MO Center= -1.7D-17, -1.9D-17, 1.2D-19, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.833335 1 Ar s 14 -2.023983 1 Ar dxx 17 -2.023983 1 Ar dyy 19 -2.023983 1 Ar dzz 4 0.909035 1 Ar s 2 0.678877 1 Ar s 1 -0.197414 1 Ar s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.26E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 +dft: gues 1 1 1 3.10E-2 3.22E-2 3.30E-2 3.36E-2 3.36E-2 3.36E-2 3.36E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.15 0.15 0.15 0.15 0.15 0.15 3.08E-2 0.0 0.0 0.0 +dft:xcrho 30 47 65 1.30E-2 1.42E-2 1.50E-2 1.40E-2 1.46E-2 1.51E-2 2.32E-4 0.0 0.0 0.0 +dft:tabcd 30 47 65 1.60E-2 1.97E-2 2.20E-2 1.86E-2 1.96E-2 2.13E-2 3.27E-4 0.0 0.0 0.0 +dft:ebf 30 47 65 1.80E-2 1.92E-2 2.20E-2 1.76E-2 1.78E-2 1.85E-2 2.85E-4 0.0 0.0 0.0 +dft:excf 30 47 65 6.00E-2 6.70E-2 7.10E-2 6.51E-2 6.71E-2 6.90E-2 1.06E-3 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 4.01E-4 4.03E-4 4.05E-4 6.75E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.89E-5 4.10E-5 4.41E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 5.05E-4 5.06E-4 5.07E-4 1.01E-4 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 1.80E-3 1.81E-3 1.81E-3 3.61E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.15 0.15 0.15 0.15 0.15 0.15 3.09E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.13E-3 1.17E-3 1.18E-3 2.89E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.50E-3 5.00E-3 4.74E-3 4.78E-3 4.79E-3 4.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.19 0.19 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 +dft:total 1 1 1 0.20 0.21 0.21 0.21 0.21 0.21 0.21 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 8.07D-05s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.8s wall: 0.8s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F T T F 0.000000 1.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1938,12 +2731,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -1955,7 +2748,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1970,7 +2763,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1979,18 +2772,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-1 Exchange (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -1999,205 +2786,325 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 - - Time after variat. SCF: 2.1 - Time prior to 1st pass: 2.1 + + Time after variat. SCF: 0.7 + Time prior to 1st pass: 0.7 #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12727943 + Heap Space remaining (MW): 12.90 12899989 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.4691496744 -5.26D+02 5.33D-03 1.08D-01 2.3 - d= 0,ls=0.0,diis 2 -526.4709100995 -1.76D-03 1.68D-03 6.78D-04 2.5 - d= 0,ls=0.0,diis 3 -526.4709387838 -2.87D-05 6.84D-04 1.55D-04 2.6 - d= 0,ls=0.0,diis 4 -526.4709580495 -1.93D-05 5.03D-05 9.65D-07 2.7 - d= 0,ls=0.0,diis 5 -526.4709581740 -1.25D-07 4.33D-07 7.14D-11 2.8 + d= 0,ls=0.0,diis 1 -526.4691496700 -5.26D+02 5.33D-03 1.08D-01 0.7 + d= 0,ls=0.0,diis 2 -526.4709100950 -1.76D-03 1.68D-03 6.78D-04 0.7 + d= 0,ls=0.0,diis 3 -526.4709387833 -2.87D-05 6.84D-04 1.55D-04 0.8 + d= 0,ls=0.0,diis 4 -526.4709580490 -1.93D-05 5.03D-05 9.65D-07 0.8 + d= 0,ls=0.0,diis 5 -526.4709581735 -1.25D-07 4.33D-07 7.14D-11 0.8 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -526.470958173980 - One electron energy = -727.861052878933 - Coulomb energy = 231.216997670171 - Exchange-Corr. energy = -29.826902965218 + Total DFT energy = -526.470958173491 + One electron energy = -727.861052876473 + Coulomb energy = 231.216997668050 + Exchange-Corr. energy = -29.826902965068 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000119536 - Total iterative time = 0.7s - + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.150725D+02 - MO Center= -2.9D-18, -1.3D-18, -2.1D-18, r^2= 2.8D-03 + MO Center= -3.9D-18, 1.7D-18, -5.4D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996267 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.110300D+01 - MO Center= -9.0D-17, -9.3D-17, -1.0D-16, r^2= 5.7D-02 + MO Center= -9.7D-17, 2.3D-17, 9.3D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.046939 1 Ar s 1 -0.311681 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.642746D+00 - MO Center= 8.1D-17, 1.8D-17, 7.1D-18, r^2= 5.0D-02 + MO Center= -1.2D-17, 4.4D-17, -2.6D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.982528 1 Ar px - + 6 0.883772 1 Ar py 7 -0.446357 1 Ar pz + Vector 4 Occ=2.000000D+00 E=-8.642746D+00 - MO Center= -6.6D-18, 5.2D-17, 8.9D-17, r^2= 5.0D-02 + MO Center= 1.0D-16, -7.1D-18, -8.0D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.757080 1 Ar pz 6 0.629063 1 Ar py - 5 -0.150933 1 Ar px - + 5 0.797511 1 Ar px 7 -0.565507 1 Ar pz + 6 -0.189336 1 Ar py + Vector 5 Occ=2.000000D+00 E=-8.642746D+00 - MO Center= 6.0D-18, 2.4D-17, 1.4D-17, r^2= 5.0D-02 + MO Center= 7.7D-18, -2.5D-17, 1.5D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.758712 1 Ar py 7 -0.642260 1 Ar pz - + 7 0.687486 1 Ar pz 5 0.586740 1 Ar px + 6 0.418054 1 Ar py + Vector 6 Occ=2.000000D+00 E=-9.302293D-01 - MO Center= 2.3D-16, 5.1D-17, -3.0D-16, r^2= 6.5D-01 + MO Center= -5.8D-17, -1.7D-17, -1.1D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.638430 1 Ar s 4 0.454375 1 Ar s 2 0.396658 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-3.875436D-01 - MO Center= -2.0D-16, 4.1D-17, -5.8D-17, r^2= 9.4D-01 + MO Center= 1.3D-18, -2.0D-18, -2.3D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.804578 1 Ar px 11 0.339623 1 Ar px - 5 -0.315235 1 Ar px - + 8 0.595725 1 Ar px 9 -0.495921 1 Ar py + 11 0.251463 1 Ar px 5 -0.233406 1 Ar px + 10 -0.230043 1 Ar pz 12 -0.209335 1 Ar py + 6 0.194303 1 Ar py + Vector 8 Occ=2.000000D+00 E=-3.875436D-01 - MO Center= -3.0D-17, -1.6D-16, 4.3D-17, r^2= 9.4D-01 + MO Center= 1.2D-17, -1.4D-16, 2.5D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.802341 1 Ar py 12 0.338678 1 Ar py - 6 -0.314359 1 Ar py - + 10 0.671790 1 Ar pz 9 -0.437554 1 Ar py + 13 0.283571 1 Ar pz 7 -0.263209 1 Ar pz + 12 -0.184697 1 Ar py 6 0.171435 1 Ar py + Vector 9 Occ=2.000000D+00 E=-3.875436D-01 - MO Center= -5.1D-17, 3.6D-18, 1.9D-16, r^2= 9.4D-01 + MO Center= 2.2D-16, 2.6D-16, 1.3D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.806191 1 Ar pz 13 0.340304 1 Ar pz - 7 -0.315868 1 Ar pz - + 8 0.536532 1 Ar px 9 0.465138 1 Ar py + 10 0.386683 1 Ar pz 11 0.226477 1 Ar px + 5 -0.210215 1 Ar px 12 0.196341 1 Ar py + 6 -0.182242 1 Ar py 13 0.163224 1 Ar pz + 7 -0.151503 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 4.681928D-01 - MO Center= -1.1D-16, -2.5D-17, 7.5D-16, r^2= 2.5D+00 + MO Center= -3.0D-16, -9.2D-16, -2.1D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.187678 1 Ar pz 10 -1.048729 1 Ar pz - 7 0.294421 1 Ar pz 11 -0.213703 1 Ar px - 8 0.188702 1 Ar px - + 12 1.125759 1 Ar py 9 -0.994054 1 Ar py + 11 0.361215 1 Ar px 8 -0.318956 1 Ar px + 6 0.279072 1 Ar py 13 0.254697 1 Ar pz + 10 -0.224900 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 4.681928D-01 - MO Center= 6.0D-16, 2.4D-16, 3.9D-17, r^2= 2.5D+00 + MO Center= -4.2D-16, 7.9D-16, -3.0D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.110724 1 Ar px 8 -0.980778 1 Ar px - 12 0.420561 1 Ar py 9 -0.371358 1 Ar py - 5 0.275345 1 Ar px 13 0.228259 1 Ar pz - 10 -0.201555 1 Ar pz - + 13 1.154399 1 Ar pz 10 -1.019343 1 Ar pz + 12 -0.316584 1 Ar py 7 0.286172 1 Ar pz + 9 0.279546 1 Ar py 11 0.172681 1 Ar px + 8 -0.152478 1 Ar px + Vector 12 Occ=0.000000D+00 E= 4.681928D-01 - MO Center= -5.1D-16, 1.4D-15, -8.2D-17, r^2= 2.5D+00 + MO Center= -3.6D-16, 1.1D-16, 6.7D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.131095 1 Ar py 9 -0.998766 1 Ar py - 11 -0.428141 1 Ar px 8 0.378052 1 Ar px - 6 0.280395 1 Ar py - + 11 1.141221 1 Ar px 8 -1.007707 1 Ar px + 12 -0.308418 1 Ar py 5 0.282905 1 Ar px + 9 0.272336 1 Ar py 13 -0.255291 1 Ar pz + 10 0.225424 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 5.780835D-01 - MO Center= 2.3D-17, -1.6D-15, -7.5D-16, r^2= 1.7D+00 + MO Center= 1.1D-15, -4.0D-17, 3.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.960077 1 Ar s 3 -1.317501 1 Ar s 14 -0.264490 1 Ar dxx 17 -0.264490 1 Ar dyy 19 -0.264490 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.630708D-01 - MO Center= -1.4D-18, -1.1D-16, 9.9D-17, r^2= 5.8D-01 + MO Center= 1.1D-16, -2.7D-18, 1.0D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.658128 1 Ar dyz 14 -0.232073 1 Ar dxx - 15 -0.226691 1 Ar dxy 19 0.204445 1 Ar dzz - + 14 0.897528 1 Ar dxx 19 -0.818739 1 Ar dzz + 16 -0.166027 1 Ar dxz + Vector 15 Occ=0.000000D+00 E= 9.630708D-01 - MO Center= -2.4D-16, -5.7D-18, 3.3D-18, r^2= 5.8D-01 + MO Center= -2.9D-17, -5.0D-17, 3.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.272891 1 Ar dxy 16 -1.168274 1 Ar dxz - + 16 1.331874 1 Ar dxz 15 -0.586831 1 Ar dxy + 18 0.515604 1 Ar dyz 17 -0.448961 1 Ar dyy + 14 0.277386 1 Ar dxx 19 0.171575 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 9.630708D-01 - MO Center= 7.1D-17, 1.2D-16, 1.7D-16, r^2= 5.8D-01 + MO Center= -3.3D-17, 2.3D-17, 5.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.276173 1 Ar dxz 15 1.151507 1 Ar dxy - 18 0.210988 1 Ar dyz - + 17 0.877280 1 Ar dyy 16 0.541972 1 Ar dxz + 19 -0.541031 1 Ar dzz 18 0.522198 1 Ar dyz + 14 -0.336249 1 Ar dxx 15 -0.287713 1 Ar dxy + Vector 17 Occ=0.000000D+00 E= 9.630708D-01 - MO Center= -2.4D-17, 1.0D-16, 8.3D-17, r^2= 5.8D-01 + MO Center= 3.8D-17, -8.5D-17, -1.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.994018 1 Ar dyy 19 -0.591567 1 Ar dzz - 14 -0.402451 1 Ar dxx - + 15 1.597709 1 Ar dxy 16 0.524121 1 Ar dxz + 18 0.413498 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 9.630708D-01 - MO Center= -2.5D-17, -2.2D-17, 6.9D-17, r^2= 5.8D-01 + MO Center= 2.7D-17, -2.3D-17, -7.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.885378 1 Ar dxx 19 -0.779738 1 Ar dzz - 18 0.437497 1 Ar dyz - + 18 1.511334 1 Ar dyz 16 -0.793794 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.298142D+00 - MO Center= 7.1D-17, -1.2D-17, -5.9D-17, r^2= 6.5D-01 + MO Center= 2.1D-17, -3.4D-17, -2.0D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.833928 1 Ar s 14 -2.023869 1 Ar dxx 17 -2.023869 1 Ar dyy 19 -2.023869 1 Ar dzz 4 0.908235 1 Ar s 2 0.678751 1 Ar s 1 -0.197376 1 Ar s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.28E-4 2.30E-4 2.31E-4 4.62E-5 0.0 0.0 0.0 +dft: gues 1 1 1 3.10E-2 3.25E-2 3.40E-2 3.37E-2 3.37E-2 3.38E-2 3.38E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.15 0.15 0.15 0.16 0.16 0.16 3.12E-2 0.0 0.0 0.0 +dft:xcrho 30 47 65 1.10E-2 1.35E-2 1.50E-2 1.39E-2 1.47E-2 1.56E-2 2.39E-4 0.0 0.0 0.0 +dft:tabcd 30 47 65 1.90E-2 2.10E-2 2.30E-2 1.80E-2 1.95E-2 2.10E-2 3.23E-4 0.0 0.0 0.0 +dft:ebf 30 47 65 1.40E-2 1.72E-2 2.10E-2 1.68E-2 1.79E-2 1.90E-2 2.93E-4 0.0 0.0 0.0 +dft:excf 30 47 65 6.50E-2 6.77E-2 7.30E-2 6.42E-2 6.71E-2 7.06E-2 1.09E-3 0.0 0.0 0.0 +dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 4.10E-4 4.11E-4 4.12E-4 6.86E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.78E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 5.07E-4 5.09E-4 5.11E-4 1.02E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.79E-3 1.79E-3 1.79E-3 3.59E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.15 0.15 0.15 0.16 0.16 0.16 3.13E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.12E-3 1.16E-3 1.18E-3 2.87E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 3.75E-3 5.00E-3 4.97E-3 5.00E-3 5.02E-3 5.02E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.19 0.19 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 +dft:total 1 1 1 0.20 0.21 0.21 0.21 0.21 0.21 0.21 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 1.08D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.8s wall: 0.8s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 1.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2215,12 +3122,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + mPW91 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -2232,7 +3138,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2247,7 +3153,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2256,17 +3162,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 MPW91 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem.A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -2275,202 +3176,318 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 - - Time after variat. SCF: 2.9 - Time prior to 1st pass: 2.9 + + Time after variat. SCF: 0.9 + Time prior to 1st pass: 0.9 #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12727943 + Heap Space remaining (MW): 12.90 12899989 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.7229895575 -5.27D+02 6.95D-03 2.02D-01 3.1 - d= 0,ls=0.0,diis 2 -526.7265215860 -3.53D-03 1.84D-03 1.09D-03 3.3 - d= 0,ls=0.0,diis 3 -526.7265424143 -2.08D-05 9.07D-04 2.37D-04 3.4 - d= 0,ls=0.0,diis 4 -526.7265710662 -2.87D-05 1.28D-04 5.97D-06 3.5 - d= 0,ls=0.0,diis 5 -526.7265718754 -8.09D-07 8.65D-08 2.51D-12 3.6 + d= 0,ls=0.0,diis 1 -526.7229895570 -5.27D+02 6.95D-03 2.02D-01 0.9 + d= 0,ls=0.0,diis 2 -526.7265215855 -3.53D-03 1.84D-03 1.09D-03 0.9 + d= 0,ls=0.0,diis 3 -526.7265424138 -2.08D-05 9.07D-04 2.37D-04 0.9 + d= 0,ls=0.0,diis 4 -526.7265710657 -2.87D-05 1.28D-04 5.97D-06 1.0 + d= 0,ls=0.0,diis 5 -526.7265718749 -8.09D-07 8.65D-08 2.51D-12 1.0 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -526.726571875381 - One electron energy = -727.857822999848 - Coulomb energy = 231.207860194442 - Exchange-Corr. energy = -30.076609069976 + Total DFT energy = -526.726571874853 + One electron energy = -727.857822999590 + Coulomb energy = 231.207860194696 + Exchange-Corr. energy = -30.076609069958 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000119517 - Total iterative time = 0.7s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.142349D+02 - MO Center= 2.0D-18, -1.1D-18, -1.1D-18, r^2= 2.8D-03 + MO Center= -2.1D-18, 2.0D-18, -1.7D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996274 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.079488D+01 - MO Center= -6.8D-17, -2.8D-17, 2.5D-17, r^2= 5.8D-02 + MO Center= -6.3D-17, -4.6D-17, 4.9D-17, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.044502 1 Ar s 1 -0.310770 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.421273D+00 - MO Center= -1.3D-17, -1.2D-17, -1.2D-17, r^2= 5.0D-02 + MO Center= 6.9D-17, 3.2D-18, -3.7D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.857558 1 Ar pz 6 0.472437 1 Ar py - 5 -0.178095 1 Ar px - + 5 0.849504 1 Ar px 7 -0.509248 1 Ar pz + Vector 4 Occ=2.000000D+00 E=-8.421273D+00 - MO Center= 1.0D-16, 2.1D-17, 1.8D-17, r^2= 5.0D-02 + MO Center= 1.6D-17, 2.0D-17, 2.1D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.969217 1 Ar px 7 0.222416 1 Ar pz - + 7 0.842140 1 Ar pz 5 0.478980 1 Ar px + 6 0.227373 1 Ar py + Vector 5 Occ=2.000000D+00 E=-8.421273D+00 - MO Center= 2.7D-17, 4.4D-17, -1.1D-17, r^2= 5.0D-02 + MO Center= 5.6D-18, 4.5D-17, -1.2D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.875016 1 Ar py 7 -0.453262 1 Ar pz - + 6 0.963998 1 Ar py 5 -0.198097 1 Ar px + Vector 6 Occ=2.000000D+00 E=-8.421281D-01 - MO Center= -2.4D-16, 3.4D-18, 1.1D-16, r^2= 6.5D-01 + MO Center= -7.4D-17, 2.8D-17, -2.2D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.654037 1 Ar s 4 0.453847 1 Ar s 2 0.401350 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-3.388177D-01 - MO Center= 5.6D-17, 3.1D-16, 7.6D-18, r^2= 9.4D-01 + MO Center= 2.3D-17, -3.9D-17, 2.4D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.804575 1 Ar py 12 0.339588 1 Ar py - 6 -0.316435 1 Ar py - + 9 0.589908 1 Ar py 8 0.552486 1 Ar px + 12 0.248983 1 Ar py 11 0.233189 1 Ar px + 6 -0.232008 1 Ar py 5 -0.217290 1 Ar px + Vector 8 Occ=2.000000D+00 E=-3.388177D-01 - MO Center= 3.1D-16, -1.1D-16, -2.3D-17, r^2= 9.4D-01 + MO Center= 1.7D-17, -6.6D-17, -6.5D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.805326 1 Ar px 11 0.339905 1 Ar px - 5 -0.316731 1 Ar px - + 10 -0.505415 1 Ar pz 8 0.470371 1 Ar px + 9 -0.420796 1 Ar py 13 -0.213321 1 Ar pz + 7 0.198777 1 Ar pz 11 0.198530 1 Ar px + 5 -0.184995 1 Ar px 12 -0.177606 1 Ar py + 6 0.165497 1 Ar py + Vector 9 Occ=2.000000D+00 E=-3.388177D-01 - MO Center= -1.0D-17, -1.6D-16, -3.0D-16, r^2= 9.4D-01 + MO Center= 4.6D-17, 2.2D-16, 2.6D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.806373 1 Ar pz 13 0.340347 1 Ar pz - 7 -0.317143 1 Ar pz - + 10 0.630705 1 Ar pz 9 -0.358750 1 Ar py + 8 0.356753 1 Ar px 13 0.266202 1 Ar pz + 7 -0.248053 1 Ar pz 12 -0.151418 1 Ar py + 11 0.150575 1 Ar px + Vector 10 Occ=0.000000D+00 E= 4.192131D-01 - MO Center= -8.3D-17, -1.0D-15, -1.3D-16, r^2= 2.5D+00 + MO Center= 1.5D-15, 1.7D-15, 3.1D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.208838 1 Ar py 9 -1.067374 1 Ar py - 6 0.300631 1 Ar py - + 12 0.891060 1 Ar py 11 0.800856 1 Ar px + 9 -0.786784 1 Ar py 8 -0.707136 1 Ar px + 6 0.221601 1 Ar py 5 0.199168 1 Ar px + 13 0.165350 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 4.192131D-01 - MO Center= -3.7D-15, 6.4D-17, -2.7D-16, r^2= 2.5D+00 + MO Center= -5.2D-16, 5.2D-16, -7.0D-18, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.205354 1 Ar px 8 -1.064298 1 Ar px - 5 0.299764 1 Ar px - + 11 0.901975 1 Ar px 12 -0.805141 1 Ar py + 8 -0.796422 1 Ar px 9 0.710920 1 Ar py + 5 0.224316 1 Ar px 6 -0.200234 1 Ar py + Vector 12 Occ=0.000000D+00 E= 4.192131D-01 - MO Center= -6.5D-17, -1.1D-17, 9.1D-16, r^2= 2.5D+00 + MO Center= -7.3D-17, -2.0D-16, 1.2D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.205302 1 Ar pz 10 -1.064252 1 Ar pz - 7 0.299751 1 Ar pz - + 13 1.197694 1 Ar pz 10 -1.057534 1 Ar pz + 7 0.297859 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 5.246005D-01 - MO Center= 3.8D-15, 1.0D-15, -6.3D-16, r^2= 1.7D+00 + MO Center= -8.0D-16, -2.0D-15, -1.6D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.956904 1 Ar s 3 -1.333182 1 Ar s 14 -0.255551 1 Ar dxx 17 -0.255551 1 Ar dyy 19 -0.255551 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.952353D-01 - MO Center= 6.1D-17, 4.3D-17, -3.1D-16, r^2= 5.8D-01 + MO Center= 1.1D-16, -3.5D-17, 6.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.887268 1 Ar dzz 14 -0.722266 1 Ar dxx - 18 -0.522653 1 Ar dyz 16 0.209340 1 Ar dxz - 17 -0.165001 1 Ar dyy - + 14 0.959202 1 Ar dxx 19 -0.717602 1 Ar dzz + 17 -0.241600 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 8.952353D-01 - MO Center= 9.6D-17, 6.1D-17, 1.7D-18, r^2= 5.8D-01 + MO Center= 3.7D-17, -2.0D-16, -1.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.696058 1 Ar dxy 16 0.221169 1 Ar dxz - 18 -0.187506 1 Ar dyz - + 17 0.965877 1 Ar dyy 19 -0.691066 1 Ar dzz + 14 -0.274811 1 Ar dxx + Vector 16 Occ=0.000000D+00 E= 8.952353D-01 - MO Center= 5.2D-17, -5.8D-18, 3.6D-17, r^2= 5.8D-01 + MO Center= 5.2D-17, -1.5D-17, -3.2D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.702380 1 Ar dxz 15 -0.245561 1 Ar dxy - + 15 1.718442 1 Ar dxy 16 -0.184124 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 8.952353D-01 - MO Center= -8.4D-17, 4.6D-17, -1.6D-16, r^2= 5.8D-01 + MO Center= 2.6D-16, -3.8D-17, 4.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.640621 1 Ar dyz 19 0.272542 1 Ar dzz - 15 0.227126 1 Ar dxy 14 -0.216844 1 Ar dxx - + 16 1.695585 1 Ar dxz 18 -0.269486 1 Ar dyz + 15 0.196407 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 8.952353D-01 - MO Center= 1.0D-16, 1.8D-17, -2.0D-17, r^2= 5.8D-01 + MO Center= 1.5D-17, 1.0D-16, 1.5D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.984713 1 Ar dyy 14 -0.641545 1 Ar dxx - 19 -0.343168 1 Ar dzz - + 18 1.702928 1 Ar dyz 16 0.278120 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.172566D+00 - MO Center= -1.7D-16, -2.2D-17, 6.3D-17, r^2= 6.5D-01 + MO Center= 2.8D-17, -2.1D-17, -4.2D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.825923 1 Ar s 14 -2.025057 1 Ar dxx 17 -2.025057 1 Ar dyy 19 -2.025057 1 Ar dzz 4 0.915312 1 Ar s 2 0.679733 1 Ar s 1 -0.197434 1 Ar s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.27E-4 2.30E-4 2.31E-4 4.62E-5 0.0 0.0 0.0 +dft: gues 1 1 1 3.20E-2 3.20E-2 3.20E-2 3.36E-2 3.36E-2 3.36E-2 3.36E-2 0.0 0.0 0.0 +dft: xc 5 5 5 9.10E-2 9.20E-2 9.30E-2 9.31E-2 9.31E-2 9.31E-2 1.86E-2 0.0 0.0 0.0 +dft:xcrho 30 47 65 1.20E-2 1.57E-2 1.80E-2 1.36E-2 1.47E-2 1.58E-2 2.43E-4 0.0 0.0 0.0 +dft:tabcd 30 47 65 1.80E-2 2.07E-2 2.40E-2 1.87E-2 2.04E-2 2.22E-2 3.41E-4 0.0 0.0 0.0 +dft:ebf 30 47 65 1.20E-2 1.65E-2 2.00E-2 1.62E-2 1.79E-2 1.99E-2 3.06E-4 0.0 0.0 0.0 +dft:excf 30 47 65 3.00E-3 5.00E-3 6.00E-3 4.81E-3 5.38E-3 5.94E-3 9.15E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 4.06E-4 4.07E-4 4.07E-4 6.79E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.84E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 1.00E-3 1.75E-3 2.00E-3 5.35E-4 5.36E-4 5.38E-4 1.08E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 1.82E-3 1.82E-3 1.82E-3 3.64E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 9.10E-2 9.20E-2 9.30E-2 9.36E-2 9.36E-2 9.36E-2 1.87E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 1.00E-3 1.75E-3 2.00E-3 1.14E-3 1.18E-3 1.20E-3 2.92E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.25E-3 5.00E-3 4.78E-3 4.82E-3 4.83E-3 4.83E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.13 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +dft:total 1 1 1 0.14 0.15 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 1.08D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.8s wall: 0.8s - - + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.051510 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F T F 0.000000 1.431690 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2488,12 +3505,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Slater Exchange Functional 1.052 local + OPTX Exchange Functional 1.432 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -2505,7 +3522,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2520,7 +3537,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2529,17 +3546,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -2548,204 +3560,315 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 - - Time after variat. SCF: 3.7 - Time prior to 1st pass: 3.7 + + Time after variat. SCF: 1.0 + Time prior to 1st pass: 1.0 #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12727943 + Heap Space remaining (MW): 12.90 12899989 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.7466014993 -5.27D+02 5.60D-03 1.14D-01 3.9 - d= 0,ls=0.0,diis 2 -526.7483649418 -1.76D-03 2.52D-03 6.87D-04 4.0 - d= 0,ls=0.0,diis 3 -526.7483973440 -3.24D-05 1.15D-03 5.07D-04 4.1 - d= 0,ls=0.0,diis 4 -526.7484629657 -6.56D-05 1.74D-05 1.08D-07 4.2 - d= 0,ls=0.0,diis 5 -526.7484629814 -1.56D-08 7.07D-09 1.48D-14 4.3 + d= 0,ls=0.0,diis 1 -526.7466014937 -5.27D+02 5.60D-03 1.14D-01 1.1 + d= 0,ls=0.0,diis 2 -526.7483649363 -1.76D-03 2.52D-03 6.87D-04 1.1 + d= 0,ls=0.0,diis 3 -526.7483973435 -3.24D-05 1.15D-03 5.07D-04 1.1 + d= 0,ls=0.0,diis 4 -526.7484629652 -6.56D-05 1.74D-05 1.08D-07 1.1 + d= 0,ls=0.0,diis 5 -526.7484629808 -1.56D-08 7.04D-09 1.47D-14 1.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -526.748462981355 - One electron energy = -728.166824947825 - Coulomb energy = 231.546644092873 - Exchange-Corr. energy = -30.128282126402 + Total DFT energy = -526.748462980832 + One electron energy = -728.166824943581 + Coulomb energy = 231.546644088823 + Exchange-Corr. energy = -30.128282126074 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 18.000000114225 - - Total iterative time = 0.6s + Numeric. integr. density = 18.000000114226 + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.141489D+02 - MO Center= 6.6D-18, 4.1D-18, 9.5D-19, r^2= 2.8D-03 + MO Center= 3.0D-18, -2.6D-18, -2.3D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996222 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.082532D+01 - MO Center= 1.9D-17, -4.5D-17, 3.7D-17, r^2= 5.7D-02 + MO Center= 1.0D-17, -2.5D-17, -3.9D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.047097 1 Ar s 1 -0.311732 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.440056D+00 - MO Center= -4.8D-17, 3.4D-17, -1.2D-17, r^2= 5.0D-02 + MO Center= -4.2D-18, 7.1D-18, 2.8D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.917146 1 Ar px 7 0.314679 1 Ar pz - 6 -0.227655 1 Ar py - + 5 0.938326 1 Ar px 7 0.331170 1 Ar pz + Vector 4 Occ=2.000000D+00 E=-8.440056D+00 - MO Center= 2.7D-18, -1.2D-17, 1.3D-17, r^2= 5.0D-02 + MO Center= 2.0D-17, 3.4D-17, 4.7D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.918401 1 Ar pz 6 0.301321 1 Ar py - 5 -0.240315 1 Ar px - + 7 0.937516 1 Ar pz 5 -0.327331 1 Ar px + Vector 5 Occ=2.000000D+00 E=-8.440056D+00 - MO Center= -5.7D-18, 8.6D-18, -3.7D-18, r^2= 5.0D-02 + MO Center= 5.4D-18, -1.2D-17, -2.6D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.921620 1 Ar py 5 0.305120 1 Ar px - 7 -0.222538 1 Ar pz - + 6 0.992071 1 Ar py + Vector 6 Occ=2.000000D+00 E=-8.485055D-01 - MO Center= 4.8D-16, 2.2D-16, 1.1D-16, r^2= 6.5D-01 + MO Center= 1.1D-16, -1.6D-16, -4.4D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.637313 1 Ar s 4 0.446394 1 Ar s 2 0.395820 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-3.417450D-01 - MO Center= -2.8D-16, -3.2D-17, -5.2D-17, r^2= 9.3D-01 + MO Center= -6.0D-18, 4.0D-16, 4.2D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.798580 1 Ar px 11 0.326784 1 Ar px - 5 -0.311889 1 Ar px 9 0.157770 1 Ar py - + 9 0.773671 1 Ar py 12 0.316592 1 Ar py + 6 -0.302160 1 Ar py 10 0.244577 1 Ar pz + Vector 8 Occ=2.000000D+00 E=-3.417450D-01 - MO Center= 2.7D-17, -2.4D-16, 6.0D-17, r^2= 9.3D-01 + MO Center= -1.0D-17, -3.4D-18, 3.3D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.798120 1 Ar py 12 0.326596 1 Ar py - 6 -0.311709 1 Ar py 8 -0.160262 1 Ar px - + 8 0.658803 1 Ar px 10 -0.434337 1 Ar pz + 11 0.269587 1 Ar px 5 -0.257298 1 Ar px + 9 0.205042 1 Ar py 13 -0.177734 1 Ar pz + 7 0.169632 1 Ar pz + Vector 9 Occ=2.000000D+00 E=-3.417450D-01 - MO Center= 2.9D-17, -8.9D-17, 9.3D-17, r^2= 9.3D-01 + MO Center= -7.0D-17, 9.4D-18, -4.7D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.812765 1 Ar pz 13 0.332589 1 Ar pz - 7 -0.317429 1 Ar pz - + 10 0.645171 1 Ar pz 8 0.473670 1 Ar px + 13 0.264009 1 Ar pz 7 -0.251974 1 Ar pz + 11 0.193829 1 Ar px 5 -0.184994 1 Ar px + 9 -0.155253 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.337016D-01 - MO Center= 5.5D-16, -5.1D-17, -5.8D-17, r^2= 2.5D+00 + MO Center= -9.1D-17, -5.4D-17, 1.1D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.208339 1 Ar px 8 -1.059961 1 Ar px - 5 0.296727 1 Ar px - + 13 1.205499 1 Ar pz 10 -1.057470 1 Ar pz + 7 0.296030 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 4.337016D-01 - MO Center= 3.7D-17, -2.3D-16, 3.9D-16, r^2= 2.5D+00 + MO Center= 3.0D-16, -1.3D-15, -8.1D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.968956 1 Ar pz 10 -0.849973 1 Ar pz - 12 -0.726622 1 Ar py 9 0.637397 1 Ar py - 7 0.237943 1 Ar pz 6 -0.178434 1 Ar py - + 12 1.185086 1 Ar py 9 -1.039563 1 Ar py + 6 0.291017 1 Ar py 11 -0.228298 1 Ar px + 8 0.200265 1 Ar px + Vector 12 Occ=0.000000D+00 E= 4.337016D-01 - MO Center= -5.9D-17, 2.0D-17, 9.5D-17, r^2= 2.5D+00 + MO Center= 1.7D-15, 2.9D-16, 1.5D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.965757 1 Ar py 9 -0.847167 1 Ar py - 13 0.726911 1 Ar pz 10 -0.637650 1 Ar pz - 6 0.237157 1 Ar py 7 0.178505 1 Ar pz - + 11 1.189282 1 Ar px 8 -1.043244 1 Ar px + 5 0.292047 1 Ar px 12 0.223936 1 Ar py + 9 -0.196437 1 Ar py + Vector 13 Occ=0.000000D+00 E= 5.414705D-01 - MO Center= -6.3D-16, 1.6D-16, -3.0D-16, r^2= 1.7D+00 + MO Center= -1.9D-15, 1.3D-15, -9.7D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.957937 1 Ar s 3 -1.330736 1 Ar s 14 -0.256321 1 Ar dxx 17 -0.256321 1 Ar dyy 19 -0.256321 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.856641D-01 - MO Center= -2.4D-16, 5.7D-17, -8.1D-17, r^2= 5.8D-01 + MO Center= -3.4D-17, 9.5D-17, 9.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.460033 1 Ar dxz 15 -0.930101 1 Ar dxy - + 17 0.991105 1 Ar dyy 19 -0.592918 1 Ar dzz + 14 -0.398187 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 8.856641D-01 - MO Center= 4.1D-17, 3.6D-17, 7.0D-18, r^2= 5.8D-01 + MO Center= -2.7D-16, 1.9D-18, 1.6D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.444320 1 Ar dxy 16 0.928334 1 Ar dxz - 18 -0.226938 1 Ar dyz - + 14 0.914668 1 Ar dxx 19 -0.797864 1 Ar dzz + 16 0.155560 1 Ar dxz + Vector 16 Occ=0.000000D+00 E= 8.856641D-01 - MO Center= -3.1D-17, -2.0D-16, -1.1D-16, r^2= 5.8D-01 + MO Center= -1.6D-18, 1.1D-17, 3.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.697532 1 Ar dyz 15 0.220449 1 Ar dxy - + 16 1.274932 1 Ar dxz 18 1.107332 1 Ar dyz + 15 -0.343161 1 Ar dxy + Vector 17 Occ=0.000000D+00 E= 8.856641D-01 - MO Center= 1.8D-17, 7.7D-17, -9.9D-17, r^2= 5.8D-01 + MO Center= 2.8D-17, 9.1D-18, -1.4D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.941800 1 Ar dzz 17 -0.756122 1 Ar dyy - 14 -0.185678 1 Ar dxx - + 18 1.327892 1 Ar dyz 16 -1.077016 1 Ar dxz + 15 0.266972 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 8.856641D-01 - MO Center= -1.9D-16, -2.7D-16, 4.6D-17, r^2= 5.8D-01 + MO Center= -2.4D-16, 1.6D-16, 4.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.972452 1 Ar dxx 17 -0.653377 1 Ar dyy - 19 -0.319075 1 Ar dzz 18 0.225709 1 Ar dyz - + 15 1.676142 1 Ar dxy 16 0.429961 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.194728D+00 - MO Center= -5.0D-18, 8.1D-17, 3.9D-17, r^2= 6.5D-01 + MO Center= -3.8D-17, -1.1D-16, -3.8D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.829533 1 Ar s 14 -2.024896 1 Ar dxx 17 -2.024896 1 Ar dyy 19 -2.024896 1 Ar dzz 4 0.916762 1 Ar s 2 0.678991 1 Ar s 1 -0.197212 1 Ar s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.30E-4 2.33E-4 2.35E-4 4.70E-5 0.0 0.0 0.0 +dft: gues 1 1 1 3.20E-2 3.25E-2 3.40E-2 3.36E-2 3.36E-2 3.36E-2 3.36E-2 0.0 0.0 0.0 +dft: xc 5 5 5 8.60E-2 8.70E-2 8.80E-2 8.80E-2 8.80E-2 8.80E-2 1.76E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 1.20E-2 1.52E-2 2.00E-2 1.46E-2 1.50E-2 1.52E-2 2.54E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 1.60E-2 1.97E-2 2.30E-2 1.97E-2 2.04E-2 2.09E-2 3.48E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.70E-2 1.80E-2 2.00E-2 1.74E-2 1.80E-2 1.83E-2 3.05E-4 0.0 0.0 0.0 +dft:excf 35 47 60 3.00E-3 4.75E-3 7.00E-3 3.54E-3 3.68E-3 3.82E-3 6.37E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 4.24E-4 4.24E-4 4.25E-4 7.09E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.65E-5 3.86E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 5.14E-4 5.15E-4 5.17E-4 1.03E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.82E-3 1.83E-3 1.84E-3 3.68E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 8.60E-2 8.70E-2 8.80E-2 8.85E-2 8.85E-2 8.85E-2 1.77E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 3.00E-3 3.00E-3 3.00E-3 1.14E-3 1.18E-3 1.19E-3 2.91E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 3.50E-3 5.00E-3 4.73E-3 4.77E-3 4.79E-3 4.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.14 0.14 0.15 0.15 0.15 0.15 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 1.08D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.7s wall: 0.7s - - + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F T T F 0.000000 1.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2763,12 +3886,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Perdew 1991 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -2780,7 +3902,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2795,7 +3917,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2804,17 +3926,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PW91 Exchange (JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, C. Fiolhais, Phys.Rev. B 46, 6671 (1992) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -2823,203 +3940,315 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 - - Time after variat. SCF: 4.4 - Time prior to 1st pass: 4.4 + + Time after variat. SCF: 1.2 + Time prior to 1st pass: 1.2 #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12727943 + Heap Space remaining (MW): 12.90 12899989 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.6863288062 -5.27D+02 7.16D-03 2.07D-01 4.6 - d= 0,ls=0.0,diis 2 -526.6899485716 -3.62D-03 2.16D-03 1.28D-03 4.8 - d= 0,ls=0.0,diis 3 -526.6899724778 -2.39D-05 1.07D-03 3.44D-04 4.9 - d= 0,ls=0.0,diis 4 -526.6900147853 -4.23D-05 1.27D-04 5.93D-06 5.0 - d= 0,ls=0.0,diis 5 -526.6900155927 -8.07D-07 1.06D-07 3.92D-12 5.1 + d= 0,ls=0.0,diis 1 -526.6863288056 -5.27D+02 7.16D-03 2.07D-01 1.2 + d= 0,ls=0.0,diis 2 -526.6899485711 -3.62D-03 2.16D-03 1.28D-03 1.2 + d= 0,ls=0.0,diis 3 -526.6899724773 -2.39D-05 1.07D-03 3.44D-04 1.2 + d= 0,ls=0.0,diis 4 -526.6900147848 -4.23D-05 1.27D-04 5.93D-06 1.2 + d= 0,ls=0.0,diis 5 -526.6900155922 -8.07D-07 1.06D-07 3.92D-12 1.3 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -526.690015592681 - One electron energy = -727.839441432197 - Coulomb energy = 231.187913316406 - Exchange-Corr. energy = -30.038487476890 + Total DFT energy = -526.690015592153 + One electron energy = -727.839441431943 + Coulomb energy = 231.187913316663 + Exchange-Corr. energy = -30.038487476873 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000119932 - Total iterative time = 0.7s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.142295D+02 - MO Center= 8.5D-19, -2.1D-18, -3.2D-18, r^2= 2.8D-03 + MO Center= 5.6D-19, 2.2D-18, -4.3D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996265 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.079496D+01 - MO Center= -1.1D-16, -3.7D-17, -5.1D-17, r^2= 5.8D-02 + MO Center= 2.0D-18, -2.5D-17, 2.0D-16, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.044420 1 Ar s 1 -0.310762 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.422048D+00 - MO Center= 1.2D-16, 2.5D-17, 2.3D-17, r^2= 5.0D-02 + MO Center= 3.4D-17, 5.9D-17, -1.4D-16, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.987789 1 Ar px - + 7 0.918685 1 Ar pz 6 -0.337928 1 Ar py + 5 -0.179176 1 Ar px + Vector 4 Occ=2.000000D+00 E=-8.422048D+00 - MO Center= -7.9D-18, 5.3D-17, 5.5D-17, r^2= 5.0D-02 + MO Center= -5.7D-17, -2.5D-17, -6.9D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.769941 1 Ar py 7 0.618804 1 Ar pz - + 5 0.798275 1 Ar px 6 0.490070 1 Ar py + 7 0.335959 1 Ar pz + Vector 5 Occ=2.000000D+00 E=-8.422048D+00 - MO Center= 5.8D-18, -1.2D-17, 1.3D-17, r^2= 5.0D-02 + MO Center= 2.4D-17, -1.4D-17, -3.2D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.775638 1 Ar pz 6 -0.623431 1 Ar py - + 6 0.797444 1 Ar py 5 -0.566510 1 Ar px + 7 0.182842 1 Ar pz + Vector 6 Occ=2.000000D+00 E=-8.423878D-01 - MO Center= -3.5D-16, -2.5D-16, -2.4D-16, r^2= 6.5D-01 + MO Center= 2.6D-17, -7.6D-17, 7.1D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.654899 1 Ar s 4 0.453394 1 Ar s 2 0.401502 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-3.391854D-01 - MO Center= 5.3D-18, 3.9D-16, -5.7D-17, r^2= 9.4D-01 + MO Center= 9.6D-17, -1.5D-16, 3.5D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.804783 1 Ar py 12 0.340489 1 Ar py - 6 -0.316609 1 Ar py - + 9 0.786977 1 Ar py 12 0.332956 1 Ar py + 6 -0.309604 1 Ar py 10 -0.175918 1 Ar pz + Vector 8 Occ=2.000000D+00 E=-3.391854D-01 - MO Center= 3.8D-16, 2.1D-16, 1.8D-17, r^2= 9.4D-01 + MO Center= 3.3D-17, -5.1D-18, 6.6D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.802305 1 Ar px 11 0.339441 1 Ar px - 5 -0.315634 1 Ar px - + 10 0.784556 1 Ar pz 13 0.331931 1 Ar pz + 7 -0.308651 1 Ar pz 9 0.179983 1 Ar py + Vector 9 Occ=2.000000D+00 E=-3.391854D-01 - MO Center= -1.5D-17, 2.1D-17, 2.6D-16, r^2= 9.4D-01 + MO Center= -3.7D-17, 3.8D-17, 8.0D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.804741 1 Ar pz 13 0.340471 1 Ar pz - 7 -0.316592 1 Ar pz - + 8 0.803299 1 Ar px 11 0.339861 1 Ar px + 5 -0.316025 1 Ar px + Vector 10 Occ=0.000000D+00 E= 4.161429D-01 - MO Center= -1.9D-16, -4.6D-15, 3.4D-16, r^2= 2.5D+00 + MO Center= -2.8D-16, 2.2D-15, -8.9D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.203413 1 Ar py 9 -1.063127 1 Ar py - 6 0.299510 1 Ar py - + 12 1.199345 1 Ar py 9 -1.059533 1 Ar py + 6 0.298497 1 Ar py + Vector 11 Occ=0.000000D+00 E= 4.161429D-01 - MO Center= -1.1D-15, -2.0D-16, -2.3D-15, r^2= 2.5D+00 + MO Center= 1.8D-16, -2.2D-16, -2.6D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.097717 1 Ar pz 10 -0.969752 1 Ar pz - 11 0.500658 1 Ar px 8 -0.442294 1 Ar px - 7 0.273204 1 Ar pz - + 11 1.116091 1 Ar px 8 -0.985984 1 Ar px + 13 -0.451099 1 Ar pz 10 0.398512 1 Ar pz + 5 0.277777 1 Ar px + Vector 12 Occ=0.000000D+00 E= 4.161429D-01 - MO Center= 6.6D-16, -1.2D-16, -3.0D-16, r^2= 2.5D+00 + MO Center= 3.3D-16, 1.0D-16, 7.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.099827 1 Ar px 8 -0.971616 1 Ar px - 13 -0.495212 1 Ar pz 10 0.437484 1 Ar pz - 5 0.273729 1 Ar px - + 13 1.120681 1 Ar pz 10 -0.990039 1 Ar pz + 11 0.442318 1 Ar px 8 -0.390756 1 Ar px + 7 0.278919 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 5.243970D-01 - MO Center= 6.0D-16, 4.9D-15, 2.2D-15, r^2= 1.7D+00 + MO Center= -2.1D-16, -2.3D-15, -5.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.956955 1 Ar s 3 -1.333327 1 Ar s 14 -0.255373 1 Ar dxx 17 -0.255373 1 Ar dyy 19 -0.255373 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.949250D-01 - MO Center= 1.7D-17, -3.5D-17, 4.3D-17, r^2= 5.8D-01 + MO Center= -1.9D-16, -1.1D-16, -1.3D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.402778 1 Ar dxz 15 -0.872680 1 Ar dxy - 18 -0.449708 1 Ar dyz - + 17 0.993360 1 Ar dyy 14 -0.590151 1 Ar dxx + 19 -0.403209 1 Ar dzz + Vector 15 Occ=0.000000D+00 E= 8.949250D-01 - MO Center= -4.0D-17, -1.6D-16, -4.5D-18, r^2= 5.8D-01 + MO Center= 5.2D-17, -1.8D-16, -6.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.189300 1 Ar dxy 18 -1.193538 1 Ar dyz - 16 0.309656 1 Ar dxz - + 18 1.621066 1 Ar dyz 16 -0.413510 1 Ar dxz + 15 0.395781 1 Ar dxy + Vector 16 Occ=0.000000D+00 E= 8.949250D-01 - MO Center= 1.5D-16, 3.9D-17, 1.6D-16, r^2= 5.8D-01 + MO Center= 1.1D-16, -1.6D-18, 8.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.156572 1 Ar dyz 16 0.915380 1 Ar dxz - 15 0.902755 1 Ar dxy - + 19 0.908080 1 Ar dzz 14 -0.797926 1 Ar dxx + 18 0.166594 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 8.949250D-01 - MO Center= 2.2D-16, -9.2D-18, -6.5D-17, r^2= 5.8D-01 + MO Center= 1.0D-16, 3.1D-17, 8.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.865188 1 Ar dxx 19 -0.824973 1 Ar dzz - 16 -0.307963 1 Ar dxz 18 0.188574 1 Ar dyz - + 16 1.641667 1 Ar dxz 18 0.488175 1 Ar dyz + 15 -0.241554 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 8.949250D-01 - MO Center= 4.7D-17, -1.8D-17, 4.3D-17, r^2= 5.8D-01 + MO Center= 8.5D-17, 2.8D-16, 4.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.998068 1 Ar dyy 19 -0.541096 1 Ar dzz - 14 -0.456972 1 Ar dxx - + 15 1.664162 1 Ar dxy 16 0.345598 1 Ar dxz + 18 -0.325581 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.171357D+00 - MO Center= 9.5D-18, -5.7D-17, -4.4D-17, r^2= 6.5D-01 + MO Center= 1.7D-17, 4.7D-17, 3.7D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.825726 1 Ar s 14 -2.025080 1 Ar dxx 17 -2.025080 1 Ar dyy 19 -2.025080 1 Ar dzz 4 0.915427 1 Ar s 2 0.679770 1 Ar s 1 -0.197449 1 Ar s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.26E-4 2.29E-4 2.31E-4 4.63E-5 0.0 0.0 0.0 +dft: gues 1 1 1 3.20E-2 3.20E-2 3.20E-2 3.38E-2 3.38E-2 3.39E-2 3.39E-2 0.0 0.0 0.0 +dft: xc 5 5 5 8.80E-2 8.95E-2 9.10E-2 9.19E-2 9.19E-2 9.19E-2 1.84E-2 0.0 0.0 0.0 +dft:xcrho 45 47 50 1.20E-2 1.55E-2 1.70E-2 1.41E-2 1.47E-2 1.53E-2 3.05E-4 0.0 0.0 0.0 +dft:tabcd 45 47 50 1.60E-2 2.12E-2 2.50E-2 1.93E-2 2.06E-2 2.20E-2 4.40E-4 0.0 0.0 0.0 +dft:ebf 45 47 50 1.60E-2 1.82E-2 2.10E-2 1.71E-2 1.79E-2 1.92E-2 3.84E-4 0.0 0.0 0.0 +dft:excf 45 47 50 3.00E-3 4.50E-3 7.00E-3 5.25E-3 5.49E-3 5.82E-3 1.16E-4 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 4.04E-4 4.05E-4 4.06E-4 6.76E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.89E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 5.08E-4 5.09E-4 5.11E-4 1.02E-4 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 0.0 0.0 1.80E-3 1.80E-3 1.80E-3 3.60E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 8.90E-2 9.02E-2 9.20E-2 9.24E-2 9.24E-2 9.24E-2 1.85E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 0.0 0.0 1.13E-3 1.17E-3 1.18E-3 2.88E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.00E-3 5.00E-3 4.70E-3 4.74E-3 4.75E-3 4.75E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.13 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +dft:total 1 1 1 0.14 0.14 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 1.34D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.8s wall: 0.8s - - + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F T T F 0.000000 1.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3037,12 +4266,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PW6B95 GGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -3054,7 +4282,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3069,7 +4297,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3078,17 +4306,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PW6B95 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -3097,198 +4320,313 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 - - Time after variat. SCF: 5.2 - Time prior to 1st pass: 5.2 + + Time after variat. SCF: 1.3 + Time prior to 1st pass: 1.3 #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12727943 + Heap Space remaining (MW): 12.90 12899989 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.1396922188 -5.27D+02 6.57D-03 1.80D-01 5.4 - d= 0,ls=0.0,diis 2 -527.1430657158 -3.37D-03 1.08D-03 6.82D-04 5.5 - d= 0,ls=0.0,diis 3 -527.1430782583 -1.25D-05 5.46D-04 6.82D-05 5.6 - d= 0,ls=0.0,diis 4 -527.1430856865 -7.43D-06 1.32D-04 6.45D-06 5.8 - d= 0,ls=0.0,diis 5 -527.1430865491 -8.63D-07 1.37D-07 6.71D-12 5.9 + d= 0,ls=0.0,diis 1 -527.1396922182 -5.27D+02 6.57D-03 1.80D-01 1.3 + d= 0,ls=0.0,diis 2 -527.1430657152 -3.37D-03 1.08D-03 6.82D-04 1.4 + d= 0,ls=0.0,diis 3 -527.1430782578 -1.25D-05 5.46D-04 6.82D-05 1.4 + d= 0,ls=0.0,diis 4 -527.1430856859 -7.43D-06 1.32D-04 6.45D-06 1.4 + d= 0,ls=0.0,diis 5 -527.1430865486 -8.63D-07 1.37D-07 6.71D-12 1.4 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.143086549123 - One electron energy = -727.913105854369 - Coulomb energy = 231.268253328531 - Exchange-Corr. energy = -30.498234023285 + Total DFT energy = -527.143086548595 + One electron energy = -727.913105854112 + Coulomb energy = 231.268253328784 + Exchange-Corr. energy = -30.498234023267 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000119022 - Total iterative time = 0.7s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.143359D+02 - MO Center= -1.1D-19, -6.6D-20, 2.4D-18, r^2= 2.8D-03 + MO Center= 3.6D-19, -9.5D-19, -2.0D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996360 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.080838D+01 - MO Center= 1.8D-17, 8.0D-18, -2.0D-16, r^2= 5.8D-02 + MO Center= 8.6D-17, 3.3D-18, 7.0D-17, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.044775 1 Ar s 1 -0.310672 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.433773D+00 - MO Center= -5.1D-17, 6.5D-18, -2.5D-17, r^2= 5.0D-02 + MO Center= -5.5D-17, -6.3D-17, 2.2D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.986166 1 Ar px - + 5 0.772850 1 Ar px 6 0.600935 1 Ar py + 7 0.179298 1 Ar pz + Vector 4 Occ=2.000000D+00 E=-8.433773D+00 - MO Center= -3.7D-18, -7.9D-17, 4.2D-17, r^2= 5.0D-02 + MO Center= 3.2D-17, -1.5D-18, -6.4D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.813380 1 Ar py 7 -0.572598 1 Ar pz - + 7 0.942736 1 Ar pz 5 -0.301018 1 Ar px + Vector 5 Occ=2.000000D+00 E=-8.433773D+00 - MO Center= 1.9D-18, 4.4D-17, 8.9D-17, r^2= 5.0D-02 + MO Center= -3.0D-17, 4.0D-17, 1.6D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.809355 1 Ar pz 6 0.564429 1 Ar py - + 6 0.786282 1 Ar py 5 -0.550145 1 Ar px + 7 -0.263950 1 Ar pz + Vector 6 Occ=2.000000D+00 E=-8.453413D-01 - MO Center= 3.8D-16, 4.1D-16, 4.5D-16, r^2= 6.5D-01 + MO Center= -1.1D-16, 1.6D-16, -6.7D-18, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.657749 1 Ar s 4 0.452582 1 Ar s 2 0.401541 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-3.416081D-01 - MO Center= -3.2D-16, -2.1D-17, 1.6D-16, r^2= 9.4D-01 + MO Center= -5.7D-18, -8.9D-17, 1.6D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.776812 1 Ar px 11 0.326940 1 Ar px - 5 -0.305237 1 Ar px 9 0.226267 1 Ar py - + 9 0.791599 1 Ar py 12 0.333164 1 Ar py + 6 -0.311047 1 Ar py 8 0.159601 1 Ar px + Vector 8 Occ=2.000000D+00 E=-3.416081D-01 - MO Center= -1.1D-16, -1.0D-16, 4.1D-17, r^2= 9.4D-01 + MO Center= 1.2D-16, -1.1D-16, 2.4D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.772658 1 Ar py 12 0.325192 1 Ar py - 6 -0.303604 1 Ar py 8 -0.223718 1 Ar px - + 8 0.780783 1 Ar px 11 0.328611 1 Ar px + 5 -0.306797 1 Ar px 10 0.153026 1 Ar pz + Vector 9 Occ=2.000000D+00 E=-3.416081D-01 - MO Center= -2.9D-16, 2.2D-16, -3.7D-16, r^2= 9.4D-01 + MO Center= -2.1D-16, 3.0D-16, -2.8D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.804307 1 Ar pz 13 0.338512 1 Ar pz - 7 -0.316040 1 Ar pz - + 10 0.792897 1 Ar pz 13 0.333710 1 Ar pz + 7 -0.311557 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 4.142951D-01 - MO Center= -1.8D-15, -2.4D-17, -1.0D-16, r^2= 2.5D+00 + MO Center= -2.8D-16, 1.5D-15, 3.5D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.208260 1 Ar px 8 -1.066220 1 Ar px - 5 0.300075 1 Ar px - + 12 1.174330 1 Ar py 9 -1.036278 1 Ar py + 6 0.291649 1 Ar py 11 -0.287937 1 Ar px + 8 0.254088 1 Ar px + Vector 11 Occ=0.000000D+00 E= 4.142951D-01 - MO Center= 1.6D-16, 7.3D-16, 1.6D-17, r^2= 2.5D+00 + MO Center= -1.6D-15, -4.4D-16, 9.4D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.204825 1 Ar py 9 -1.063189 1 Ar py - 6 0.299222 1 Ar py - + 11 1.174336 1 Ar px 8 -1.036284 1 Ar px + 5 0.291650 1 Ar px 12 0.288749 1 Ar py + 9 -0.254804 1 Ar py + Vector 12 Occ=0.000000D+00 E= 4.142951D-01 - MO Center= -6.1D-17, -3.0D-16, 3.8D-15, r^2= 2.5D+00 + MO Center= 7.1D-17, 3.2D-17, 3.2D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.203846 1 Ar pz 10 -1.062325 1 Ar pz - 7 0.298979 1 Ar pz - + 13 1.208809 1 Ar pz 10 -1.066704 1 Ar pz + 7 0.300211 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 5.213287D-01 - MO Center= 1.9D-15, -2.8D-16, -3.5D-15, r^2= 1.7D+00 + MO Center= 1.8D-15, -1.0D-15, -2.8D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.956987 1 Ar s 3 -1.334005 1 Ar s 14 -0.254787 1 Ar dxx 17 -0.254787 1 Ar dyy 19 -0.254787 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.930966D-01 - MO Center= 3.3D-17, -4.2D-16, -2.2D-16, r^2= 5.8D-01 + MO Center= 3.0D-18, -1.2D-16, -2.8D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.668513 1 Ar dyz 15 -0.450081 1 Ar dxy - + 19 -0.884190 1 Ar dzz 17 0.846181 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 8.930966D-01 - MO Center= -2.0D-16, 4.5D-17, -2.7D-17, r^2= 5.8D-01 + MO Center= 1.3D-16, -5.8D-17, -1.6D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.671173 1 Ar dxy 18 0.450431 1 Ar dyz - + 14 0.997946 1 Ar dxx 17 -0.532812 1 Ar dyy + 19 -0.465134 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 8.930966D-01 - MO Center= 1.6D-16, 1.0D-17, -2.5D-17, r^2= 5.8D-01 + MO Center= -9.5D-17, -1.3D-16, -8.7D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.731060 1 Ar dxz - + 18 1.254376 1 Ar dyz 16 0.848467 1 Ar dxz + 15 0.840420 1 Ar dxy + Vector 17 Occ=0.000000D+00 E= 8.930966D-01 - MO Center= -3.2D-16, -7.3D-17, -1.3D-16, r^2= 5.8D-01 + MO Center= 5.3D-17, -1.8D-16, 1.8D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.964046 1 Ar dxx 17 -0.705517 1 Ar dyy - 19 -0.258528 1 Ar dzz - + 18 -1.173731 1 Ar dyz 15 1.085123 1 Ar dxy + 16 0.662069 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 8.930966D-01 - MO Center= -4.0D-17, -8.2D-17, -3.4D-16, r^2= 5.8D-01 + MO Center= 5.5D-17, 9.7D-17, -1.5D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.964899 1 Ar dzz 17 -0.707595 1 Ar dyy - 14 -0.257304 1 Ar dxx - + 16 1.355767 1 Ar dxz 15 -1.056427 1 Ar dxy + 18 -0.208602 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.165712D+00 - MO Center= -6.7D-17, 5.8D-17, -2.1D-17, r^2= 6.5D-01 + MO Center= 1.6D-17, 2.0D-17, -5.9D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.824997 1 Ar s 14 -2.025151 1 Ar dxx 17 -2.025151 1 Ar dyy 19 -2.025151 1 Ar dzz 4 0.915759 1 Ar s 2 0.679209 1 Ar s 1 -0.197160 1 Ar s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.27E-4 2.29E-4 2.31E-4 4.62E-5 0.0 0.0 0.0 +dft: gues 1 1 1 3.20E-2 3.30E-2 3.40E-2 3.37E-2 3.37E-2 3.38E-2 3.38E-2 0.0 0.0 0.0 +dft: xc 5 5 5 8.50E-2 8.80E-2 9.00E-2 8.94E-2 8.94E-2 8.94E-2 1.79E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 1.30E-2 1.45E-2 1.70E-2 1.42E-2 1.47E-2 1.51E-2 2.52E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 1.80E-2 2.02E-2 2.20E-2 2.00E-2 2.06E-2 2.12E-2 3.54E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.70E-2 1.85E-2 2.00E-2 1.70E-2 1.78E-2 1.87E-2 3.12E-4 0.0 0.0 0.0 +dft:excf 35 47 60 2.00E-3 4.00E-3 5.00E-3 4.54E-3 4.79E-3 4.99E-3 8.32E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 4.08E-4 4.09E-4 4.09E-4 6.82E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.77E-5 3.86E-5 7.72E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 5.09E-4 5.10E-4 5.11E-4 1.02E-4 0.0 0.0 0.0 +dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 1.80E-3 1.81E-3 1.81E-3 3.62E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 8.50E-2 8.80E-2 9.00E-2 8.99E-2 8.99E-2 8.99E-2 1.80E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.13E-3 1.17E-3 1.19E-3 2.89E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 4.00E-3 4.67E-3 4.71E-3 4.72E-3 4.72E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.14 0.14 0.15 0.15 0.15 0.15 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 1.08D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.8s wall: 0.8s - - + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F T T F 0.000000 1.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3306,12 +4644,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PWB6K GGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -3323,7 +4660,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3338,7 +4675,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3347,17 +4684,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PWB6K Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -3366,205 +4698,318 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 - - Time after variat. SCF: 6.0 - Time prior to 1st pass: 6.0 + + Time after variat. SCF: 1.4 + Time prior to 1st pass: 1.4 #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12727943 + Heap Space remaining (MW): 12.90 12899989 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.1328011332 -5.27D+02 6.73D-03 1.82D-01 6.2 - d= 0,ls=0.0,diis 2 -527.1362405655 -3.44D-03 1.30D-03 7.69D-04 6.3 - d= 0,ls=0.0,diis 3 -527.1362541488 -1.36D-05 6.66D-04 1.12D-04 6.4 - d= 0,ls=0.0,diis 4 -527.1362670591 -1.29D-05 1.34D-04 6.61D-06 6.5 - d= 0,ls=0.0,diis 5 -527.1362679489 -8.90D-07 1.58D-07 9.02D-12 6.6 + d= 0,ls=0.0,diis 1 -527.1328011327 -5.27D+02 6.73D-03 1.82D-01 1.5 + d= 0,ls=0.0,diis 2 -527.1362405650 -3.44D-03 1.30D-03 7.69D-04 1.5 + d= 0,ls=0.0,diis 3 -527.1362541483 -1.36D-05 6.66D-04 1.12D-04 1.5 + d= 0,ls=0.0,diis 4 -527.1362670586 -1.29D-05 1.34D-04 6.61D-06 1.5 + d= 0,ls=0.0,diis 5 -527.1362679484 -8.90D-07 1.58D-07 9.02D-12 1.5 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.136267948947 - One electron energy = -727.899815257857 - Coulomb energy = 231.253863449856 - Exchange-Corr. energy = -30.490316140946 + Total DFT energy = -527.136267948418 + One electron energy = -727.899815257598 + Coulomb energy = 231.253863450109 + Exchange-Corr. energy = -30.490316140928 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000119363 - Total iterative time = 0.7s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.143372D+02 - MO Center= -2.1D-19, -2.6D-18, 1.1D-18, r^2= 2.8D-03 + MO Center= -1.1D-18, 2.6D-18, -3.6D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996358 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.080928D+01 - MO Center= -6.8D-17, 4.5D-17, -4.9D-17, r^2= 5.8D-02 + MO Center= -6.1D-17, -9.4D-18, 4.6D-17, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.044723 1 Ar s 1 -0.310659 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.435172D+00 - MO Center= 3.8D-17, -1.8D-17, 3.9D-17, r^2= 5.0D-02 + MO Center= 2.6D-17, -2.3D-17, -2.8D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.921253 1 Ar px 7 0.315440 1 Ar pz - 6 0.205767 1 Ar py - + 7 0.713869 1 Ar pz 6 0.528748 1 Ar py + 5 -0.448737 1 Ar px + Vector 4 Occ=2.000000D+00 E=-8.435172D+00 - MO Center= -1.3D-17, -3.2D-17, -3.5D-17, r^2= 5.0D-02 + MO Center= 6.3D-18, -1.1D-17, 3.9D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.767560 1 Ar py 7 0.526883 1 Ar pz - 5 -0.351845 1 Ar px - + 5 0.888161 1 Ar px 7 0.373045 1 Ar pz + 6 0.250111 1 Ar py + Vector 5 Occ=2.000000D+00 E=-8.435172D+00 - MO Center= -9.5D-18, -1.1D-17, 1.9D-17, r^2= 5.0D-02 + MO Center= 2.0D-17, 3.0D-17, -4.3D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.783225 1 Ar pz 6 -0.599217 1 Ar py - + 6 0.805245 1 Ar py 7 -0.584617 1 Ar pz + Vector 6 Occ=2.000000D+00 E=-8.457763D-01 - MO Center= 1.8D-16, 2.3D-16, 2.3D-16, r^2= 6.5D-01 + MO Center= 7.6D-18, -5.0D-16, -4.8D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.658685 1 Ar s 4 0.452133 1 Ar s 2 0.401678 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-3.421053D-01 - MO Center= -9.5D-17, -8.9D-17, -6.2D-17, r^2= 9.4D-01 + MO Center= -2.4D-17, -4.9D-17, 3.7D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.802676 1 Ar py 12 0.338491 1 Ar py - 6 -0.315462 1 Ar py - + 8 0.774576 1 Ar px 11 0.326641 1 Ar px + 5 -0.304418 1 Ar px 10 0.226895 1 Ar pz + Vector 8 Occ=2.000000D+00 E=-3.421053D-01 - MO Center= 1.6D-17, -2.5D-16, 3.6D-16, r^2= 9.4D-01 + MO Center= -6.4D-17, 3.9D-17, 4.1D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.796035 1 Ar px 11 0.335690 1 Ar px - 5 -0.312852 1 Ar px - + 10 0.556066 1 Ar pz 9 0.552350 1 Ar py + 13 0.234495 1 Ar pz 12 0.232927 1 Ar py + 7 -0.218541 1 Ar pz 6 -0.217081 1 Ar py + 8 -0.199439 1 Ar px + Vector 9 Occ=2.000000D+00 E=-3.421053D-01 - MO Center= 4.1D-18, -2.3D-17, -2.8D-16, r^2= 9.4D-01 + MO Center= 1.7D-17, 8.5D-17, -1.7D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.802060 1 Ar pz 13 0.338231 1 Ar pz - 7 -0.315220 1 Ar pz - + 9 0.588522 1 Ar py 10 -0.541650 1 Ar pz + 12 0.248182 1 Ar py 6 -0.231297 1 Ar py + 13 -0.228415 1 Ar pz 7 0.212876 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 4.113466D-01 - MO Center= -8.9D-17, 5.6D-16, -4.0D-17, r^2= 2.5D+00 + MO Center= -1.7D-17, 9.4D-16, -3.1D-18, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.206395 1 Ar py 9 -1.065021 1 Ar py - 6 0.299790 1 Ar py - + 12 1.204014 1 Ar py 9 -1.062919 1 Ar py + 6 0.299198 1 Ar py + Vector 11 Occ=0.000000D+00 E= 4.113466D-01 - MO Center= -1.7D-15, 1.7D-16, -5.7D-16, r^2= 2.5D+00 + MO Center= 4.1D-16, 1.8D-17, 7.8D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.151106 1 Ar px 8 -1.016212 1 Ar px - 13 0.361621 1 Ar pz 10 -0.319244 1 Ar pz - 5 0.286051 1 Ar px - + 11 1.200299 1 Ar px 8 -1.059639 1 Ar px + 5 0.298275 1 Ar px + Vector 12 Occ=0.000000D+00 E= 4.113466D-01 - MO Center= -4.4D-16, -7.2D-17, 1.5D-15, r^2= 2.5D+00 + MO Center= -1.9D-16, -8.3D-17, 1.5D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.154144 1 Ar pz 10 -1.018893 1 Ar pz - 11 -0.361072 1 Ar px 8 0.318759 1 Ar px - 7 0.286805 1 Ar pz - + 13 1.203645 1 Ar pz 10 -1.062594 1 Ar pz + 7 0.299107 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 5.208864D-01 - MO Center= 1.9D-15, -7.6D-16, -9.2D-16, r^2= 1.7D+00 + MO Center= -3.7D-16, -6.0D-16, -1.4D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.957044 1 Ar s 3 -1.334131 1 Ar s 14 -0.254616 1 Ar dxx 17 -0.254616 1 Ar dyy 19 -0.254616 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.926832D-01 - MO Center= 4.7D-16, 1.4D-16, 3.9D-17, r^2= 5.8D-01 + MO Center= -6.3D-17, -1.3D-16, -9.6D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.723234 1 Ar dxy - + 17 0.996214 1 Ar dyy 14 -0.571673 1 Ar dxx + 19 -0.424541 1 Ar dzz + Vector 15 Occ=0.000000D+00 E= 8.926832D-01 - MO Center= -2.5D-16, 2.8D-17, -8.9D-17, r^2= 5.8D-01 + MO Center= 3.1D-18, 6.4D-18, -2.4D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.713777 1 Ar dxz - + 16 1.204518 1 Ar dxz 19 -0.653895 1 Ar dzz + 14 0.580854 1 Ar dxx + Vector 16 Occ=0.000000D+00 E= 8.926832D-01 - MO Center= -1.8D-17, -9.7D-17, 2.0D-17, r^2= 5.8D-01 + MO Center= 1.5D-16, 1.5D-16, 1.3D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.228549 1 Ar dyz 17 -0.702487 1 Ar dyy - 19 0.363053 1 Ar dzz 14 0.339433 1 Ar dxx - + 18 1.229548 1 Ar dyz 15 1.072656 1 Ar dxy + 16 0.441690 1 Ar dxz 19 0.198047 1 Ar dzz + 14 -0.177864 1 Ar dxx + Vector 17 Occ=0.000000D+00 E= 8.926832D-01 - MO Center= 1.1D-17, 2.9D-17, -1.3D-17, r^2= 5.8D-01 + MO Center= 2.6D-19, 7.3D-17, -5.6D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.932851 1 Ar dxx 19 -0.641181 1 Ar dzz - 18 -0.471741 1 Ar dyz 17 -0.291670 1 Ar dyy - 16 -0.211349 1 Ar dxz - + 15 1.293842 1 Ar dxy 18 -1.147543 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 8.926832D-01 - MO Center= 2.1D-19, -1.2D-16, 2.8D-17, r^2= 5.8D-01 + MO Center= 9.2D-17, -2.2D-17, 7.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.120649 1 Ar dyz 19 -0.671175 1 Ar dzz - 17 0.647873 1 Ar dyy - + 16 1.162957 1 Ar dxz 19 0.592200 1 Ar dzz + 14 -0.549747 1 Ar dxx 15 -0.417058 1 Ar dxy + 18 -0.405146 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.164264D+00 - MO Center= -2.2D-17, 2.7D-17, 1.4D-17, r^2= 6.5D-01 + MO Center= -5.5D-18, -4.4D-17, 2.9D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.824792 1 Ar s 14 -2.025173 1 Ar dxx 17 -2.025173 1 Ar dyy 19 -2.025173 1 Ar dzz 4 0.915860 1 Ar s 2 0.679208 1 Ar s 1 -0.197157 1 Ar s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 7.50E-4 1.00E-3 2.44E-4 2.45E-4 2.45E-4 4.91E-5 0.0 0.0 0.0 +dft: gues 1 1 1 3.10E-2 3.20E-2 3.30E-2 3.36E-2 3.37E-2 3.37E-2 3.37E-2 0.0 0.0 0.0 +dft: xc 5 5 5 8.70E-2 8.82E-2 9.00E-2 9.13E-2 9.13E-2 9.13E-2 1.83E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 1.30E-2 1.55E-2 1.80E-2 1.42E-2 1.48E-2 1.54E-2 2.80E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 1.90E-2 2.12E-2 2.20E-2 1.93E-2 2.07E-2 2.24E-2 4.07E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.60E-2 1.77E-2 2.10E-2 1.70E-2 1.79E-2 1.85E-2 3.36E-4 0.0 0.0 0.0 +dft:excf 40 47 55 3.00E-3 3.75E-3 4.00E-3 4.69E-3 4.81E-3 4.94E-3 8.97E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 4.02E-4 4.03E-4 4.03E-4 6.72E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.93E-5 4.04E-5 4.15E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 5.08E-4 5.10E-4 5.11E-4 1.02E-4 0.0 0.0 0.0 +dft:diis 5 5 5 9.99E-4 1.50E-3 2.00E-3 1.81E-3 1.81E-3 1.81E-3 3.62E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 8.80E-2 8.90E-2 9.10E-2 9.18E-2 9.18E-2 9.18E-2 1.84E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 0.0 0.0 1.12E-3 1.16E-3 1.18E-3 2.87E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 5.00E-3 4.74E-3 4.78E-3 4.79E-3 4.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.13 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +dft:total 1 1 1 0.14 0.14 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 1.34D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.8s wall: 0.8s - - + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F T F F 0.000000 1.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3583,19 +5028,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + LC-BNL 2007 Exchange Functional 1.000 local + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.50 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -3607,7 +5052,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3622,7 +5067,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3631,25 +5076,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 BNL Exchange (R Baer, D Neuhauser, E Livshits, Phys.Chem.Chem.Phys. 9, 2932 (2007) doi:10.1039/B617919C) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.50 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -3658,193 +5090,304 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 1.6 + Time prior to 1st pass: 1.6 - Time after variat. SCF: 6.7 - Time prior to 1st pass: 6.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12860867 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -524.7514932334 -5.25D+02 1.10D-02 4.88D-01 6.9 - d= 0,ls=0.0,diis 2 -524.7583749794 -6.88D-03 1.93D-03 1.25D-03 7.0 - d= 0,ls=0.0,diis 3 -524.7584544080 -7.94D-05 5.23D-04 1.08D-04 7.2 - d= 0,ls=0.0,diis 4 -524.7584648533 -1.04D-05 6.45D-05 1.08D-06 7.3 - d= 0,ls=0.0,diis 5 -524.7584650116 -1.58D-07 6.89D-06 1.34D-08 7.5 + d= 0,ls=0.0,diis 1 -524.7514932244 -5.25D+02 1.10D-02 4.88D-01 1.6 + d= 0,ls=0.0,diis 2 -524.7583749144 -6.88D-03 1.93D-03 1.25D-03 1.6 + d= 0,ls=0.0,diis 3 -524.7584544192 -7.95D-05 5.23D-04 1.08D-04 1.6 + d= 0,ls=0.0,diis 4 -524.7584648523 -1.04D-05 6.45D-05 1.08D-06 1.6 + d= 0,ls=0.0,diis 5 -524.7584650117 -1.59D-07 6.89D-06 1.34D-08 1.7 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -524.758465011627 - One electron energy = -727.677471024852 - Coulomb energy = 231.007156386646 - Exchange-Corr. energy = -28.088150373420 + Total DFT energy = -524.758465011675 + One electron energy = -727.677435289504 + Coulomb energy = 231.007117029612 + Exchange-Corr. energy = -28.088146751783 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 18.000000116588 - - Total iterative time = 0.8s + Numeric. integr. density = 18.000000116583 + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.139962D+02 - MO Center= 5.1D-18, 1.5D-18, 3.1D-19, r^2= 2.8D-03 + MO Center= 3.5D-18, -6.1D-18, 1.3D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.995717 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.101101D+01 - MO Center= 1.8D-16, 1.5D-16, -9.9D-17, r^2= 5.8D-02 + + Vector 2 Occ=2.000000D+00 E=-1.101099D+01 + MO Center= 5.9D-17, -8.2D-17, -2.0D-16, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.041005 1 Ar s 1 -0.310877 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.656322D+00 - MO Center= 1.3D-17, -4.0D-17, -1.5D-17, r^2= 5.0D-02 + 2 1.041004 1 Ar s 1 -0.310877 1 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.656302D+00 + MO Center= 5.0D-17, 6.0D-17, 1.1D-16, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.962803 1 Ar pz 5 0.223796 1 Ar px - - Vector 4 Occ=2.000000D+00 E=-8.656322D+00 - MO Center= -2.0D-16, -6.0D-17, 4.8D-17, r^2= 5.0D-02 + 7 0.904559 1 Ar pz 6 0.356617 1 Ar py + 5 0.207849 1 Ar px + + Vector 4 Occ=2.000000D+00 E=-8.656302D+00 + MO Center= -1.8D-17, -5.8D-17, 3.3D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.900561 1 Ar px 6 0.341170 1 Ar py - 7 -0.247379 1 Ar pz - - Vector 5 Occ=2.000000D+00 E=-8.656322D+00 - MO Center= 3.4D-17, -5.5D-17, -2.6D-17, r^2= 5.0D-02 + 6 0.678404 1 Ar py 5 0.602940 1 Ar px + 7 -0.405999 1 Ar pz + + Vector 5 Occ=2.000000D+00 E=-8.656302D+00 + MO Center= -3.4D-17, 6.5D-17, -1.1D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.927726 1 Ar py 5 -0.357084 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-1.105393D+00 - MO Center= -3.4D-17, -1.1D-16, 1.2D-16, r^2= 6.7D-01 + 5 0.762801 1 Ar px 6 -0.633401 1 Ar py + + Vector 6 Occ=2.000000D+00 E=-1.105392D+00 + MO Center= -4.3D-17, -3.0D-19, 8.6D-17, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.627336 1 Ar s 4 0.488119 1 Ar s + 3 0.627335 1 Ar s 4 0.488119 1 Ar s 2 0.404023 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-5.351094D-01 - MO Center= 3.9D-17, 4.0D-16, -4.0D-17, r^2= 9.4D-01 + MO Center= -1.6D-17, -8.0D-17, -2.9D-18, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.793563 1 Ar py 12 0.329192 1 Ar py - 6 -0.313208 1 Ar py 8 0.173502 1 Ar px - + 9 0.796857 1 Ar py 12 0.330559 1 Ar py + 6 -0.314508 1 Ar py + Vector 8 Occ=2.000000D+00 E=-5.351094D-01 - MO Center= 6.5D-17, -2.0D-17, 1.2D-17, r^2= 9.4D-01 + MO Center= -1.5D-16, -4.8D-17, -2.3D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.792345 1 Ar px 11 0.328687 1 Ar px - 5 -0.312727 1 Ar px 9 -0.172973 1 Ar py - + 10 -0.577240 1 Ar pz 8 0.568725 1 Ar px + 13 -0.239456 1 Ar pz 11 0.235923 1 Ar px + 7 0.227829 1 Ar pz 5 -0.224468 1 Ar px + Vector 9 Occ=2.000000D+00 E=-5.351094D-01 - MO Center= 1.3D-16, -2.8D-18, 1.6D-17, r^2= 9.4D-01 + MO Center= -4.3D-17, -7.4D-17, 3.6D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.810993 1 Ar pz 13 0.336423 1 Ar pz - 7 -0.320088 1 Ar pz - - Vector 10 Occ=0.000000D+00 E= 5.690214D-01 - MO Center= 4.0D-16, -3.0D-15, -3.5D-16, r^2= 2.5D+00 + 10 0.567959 1 Ar pz 8 0.561795 1 Ar px + 13 0.235606 1 Ar pz 11 0.233049 1 Ar px + 7 -0.224166 1 Ar pz 5 -0.221733 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 5.690216D-01 + MO Center= -5.4D-16, -4.5D-16, 4.7D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.196374 1 Ar py 9 -1.052457 1 Ar py - 6 0.297317 1 Ar py - - Vector 11 Occ=0.000000D+00 E= 5.690214D-01 - MO Center= -1.4D-15, -1.2D-16, -4.8D-16, r^2= 2.5D+00 + 12 0.735182 1 Ar py 11 0.730239 1 Ar px + 9 -0.646744 1 Ar py 8 -0.642396 1 Ar px + 13 -0.625992 1 Ar pz 10 0.550688 1 Ar pz + 6 0.182704 1 Ar py 5 0.181476 1 Ar px + 7 -0.155569 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 5.690216D-01 + MO Center= 7.4D-17, 1.3D-16, 8.4D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.154535 1 Ar px 8 -1.015651 1 Ar px - 13 0.346420 1 Ar pz 10 -0.304747 1 Ar pz - 5 0.286920 1 Ar px - - Vector 12 Occ=0.000000D+00 E= 5.690214D-01 - MO Center= 4.2D-16, 1.8D-16, -1.3D-15, r^2= 2.5D+00 + 11 0.868498 1 Ar px 12 -0.843083 1 Ar py + 8 -0.764023 1 Ar px 9 0.741665 1 Ar py + 5 0.215835 1 Ar px 6 -0.209519 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 5.690216D-01 + MO Center= -4.5D-16, -3.5D-16, -7.5D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.154824 1 Ar pz 10 -1.015905 1 Ar pz - 11 -0.332174 1 Ar px 8 0.292215 1 Ar px - 7 0.286992 1 Ar pz - - Vector 13 Occ=0.000000D+00 E= 6.930740D-01 - MO Center= 7.8D-16, 3.2D-15, 2.0D-15, r^2= 1.7D+00 + 13 1.035960 1 Ar pz 10 -0.911340 1 Ar pz + 12 0.462953 1 Ar py 11 0.421982 1 Ar px + 9 -0.407262 1 Ar py 8 -0.371220 1 Ar px + 7 0.257452 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 6.930743D-01 + MO Center= 8.4D-16, 7.4D-16, 3.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.953533 1 Ar s 3 -1.323365 1 Ar s - 14 -0.266782 1 Ar dxx 17 -0.266782 1 Ar dyy - 19 -0.266782 1 Ar dzz - + 14 -0.266783 1 Ar dxx 17 -0.266783 1 Ar dyy + 19 -0.266783 1 Ar dzz + Vector 14 Occ=0.000000D+00 E= 1.110096D+00 - MO Center= 9.6D-17, 1.9D-17, -5.2D-19, r^2= 5.8D-01 + MO Center= -3.7D-18, -4.5D-17, -7.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.935508 1 Ar dyy 14 -0.773725 1 Ar dxx - 19 -0.161783 1 Ar dzz - + 19 -0.890503 1 Ar dzz 17 0.839274 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 1.110096D+00 - MO Center= -9.4D-17, 2.0D-17, -1.1D-17, r^2= 5.8D-01 + MO Center= 9.9D-17, -2.4D-17, -9.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.986826 1 Ar dzz 14 -0.633521 1 Ar dxx - 17 -0.353305 1 Ar dyy - + 14 0.998687 1 Ar dxx 17 -0.543709 1 Ar dyy + 19 -0.454978 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 1.110096D+00 - MO Center= -4.1D-17, -8.4D-17, 3.6D-17, r^2= 5.8D-01 + MO Center= 2.7D-16, -3.2D-17, -4.6D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.615279 1 Ar dxy 16 -0.581124 1 Ar dxz - 18 -0.230582 1 Ar dyz - + 16 1.705247 1 Ar dxz 18 -0.215212 1 Ar dyz + 15 -0.214051 1 Ar dxy + Vector 17 Occ=0.000000D+00 E= 1.110096D+00 - MO Center= 4.3D-17, -1.9D-18, 9.6D-17, r^2= 5.8D-01 + MO Center= -9.9D-17, 1.3D-17, 1.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.521817 1 Ar dxz 18 -0.695068 1 Ar dyz - 15 0.448278 1 Ar dxy - + 15 1.715916 1 Ar dxy 16 0.199512 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 1.110096D+00 - MO Center= -9.2D-17, -2.0D-16, 1.9D-16, r^2= 5.8D-01 + MO Center= -2.0D-18, -3.1D-17, 6.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.569622 1 Ar dyz 16 0.588531 1 Ar dxz - 15 0.435798 1 Ar dxy - - Vector 19 Occ=0.000000D+00 E= 4.417981D+00 - MO Center= -6.0D-17, -4.3D-17, -7.0D-18, r^2= 6.4D-01 + 18 1.714018 1 Ar dyz 16 0.228754 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.417982D+00 + MO Center= -6.9D-18, 4.5D-18, -1.3D-17, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.833798 1 Ar s 14 -2.023626 1 Ar dxx 17 -2.023626 1 Ar dyy 19 -2.023626 1 Ar dzz - 4 0.904824 1 Ar s 2 0.683422 1 Ar s + 4 0.904824 1 Ar s 2 0.683423 1 Ar s 1 -0.199628 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.28E-4 2.29E-4 2.31E-4 4.62E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.45E-2 2.50E-2 2.52E-2 2.52E-2 2.52E-2 2.52E-2 0.0 0.0 0.0 +dft: xc 5 5 5 6.50E-2 6.70E-2 6.80E-2 7.11E-2 7.11E-2 7.11E-2 1.42E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 7.00E-3 8.00E-3 9.00E-3 6.02E-3 6.28E-3 6.68E-3 1.11E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 2.00E-3 3.25E-3 5.00E-3 4.25E-3 4.62E-3 5.31E-3 8.85E-5 0.0 0.0 0.0 +dft:ebf 35 47 60 3.00E-3 4.25E-3 6.00E-3 5.68E-3 5.89E-3 6.16E-3 1.03E-4 0.0 0.0 0.0 +dft:excf 35 47 60 5.00E-3 7.75E-3 1.00E-2 8.12E-3 8.45E-3 8.94E-3 1.49E-4 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 4.04E-4 4.05E-4 4.05E-4 6.75E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.96E-5 4.14E-5 4.36E-5 8.73E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 5.06E-4 5.08E-4 5.09E-4 1.02E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.80E-3 1.80E-3 1.80E-3 3.60E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 6.60E-2 6.80E-2 6.90E-2 7.16E-2 7.16E-2 7.16E-2 1.43E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.12E-3 1.16E-3 1.18E-3 2.87E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 3.00E-3 5.00E-3 4.71E-3 4.75E-3 4.76E-3 4.76E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.70E-2 0.10 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.10 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 8.07D-05s - Task times cpu: 0.8s wall: 0.8s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F T T F 0.000000 1.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3863,19 +5406,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + Range-Separation Parameters --------------------------- Alpha : 0.19 Beta : 0.46 Gamma : 0.33 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -3887,7 +5430,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3902,7 +5445,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3911,25 +5454,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-B88 Exchange (T Yanai, DP Tew, NC Handy, Chem.Phys.Lett. 393, 51 (2004) doi:10.1016/j.cplett.2004.06.011) - - Range-Separation Parameters - --------------------------- - Alpha : 0.19 - Beta : 0.46 - Gamma : 0.33 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -3938,194 +5468,305 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 1.7 + Time prior to 1st pass: 1.7 - Time after variat. SCF: 7.5 - Time prior to 1st pass: 7.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12860867 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.6078638956 -5.27D+02 5.56D-03 1.38D-01 7.7 - d= 0,ls=0.0,diis 2 -526.6102034172 -2.34D-03 1.19D-03 4.30D-04 7.8 - d= 0,ls=0.0,diis 3 -526.6102231488 -1.97D-05 4.02D-04 5.20D-05 8.0 - d= 0,ls=0.0,diis 4 -526.6102290704 -5.92D-06 4.71D-05 8.83D-07 8.1 - d= 0,ls=0.0,diis 5 -526.6102291721 -1.02D-07 4.22D-07 5.24D-11 8.3 + d= 0,ls=0.0,diis 1 -526.6078638259 -5.27D+02 5.56D-03 1.38D-01 1.7 + d= 0,ls=0.0,diis 2 -526.6102033471 -2.34D-03 1.19D-03 4.30D-04 1.7 + d= 0,ls=0.0,diis 3 -526.6102231485 -1.98D-05 4.02D-04 5.20D-05 1.8 + d= 0,ls=0.0,diis 4 -526.6102290704 -5.92D-06 4.71D-05 8.83D-07 1.8 + d= 0,ls=0.0,diis 5 -526.6102291721 -1.02D-07 4.22D-07 5.25D-11 1.8 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -526.610229172144 - One electron energy = -727.871758962152 - Coulomb energy = 231.226463940814 - Exchange-Corr. energy = -29.964934150806 + Total DFT energy = -526.610229172142 + One electron energy = -727.871758924040 + Coulomb energy = 231.226463899821 + Exchange-Corr. energy = -29.964934147924 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000118523 - Total iterative time = 0.7s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.151373D+02 - MO Center= 1.9D-18, -7.8D-19, -2.7D-19, r^2= 2.8D-03 + MO Center= 1.2D-19, -2.0D-18, -2.3D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996274 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.116604D+01 - MO Center= -3.8D-17, 1.3D-16, -5.8D-17, r^2= 5.7D-02 + MO Center= 3.0D-17, 4.9D-17, 6.8D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.045903 1 Ar s 1 -0.311324 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.721630D+00 - MO Center= -7.5D-18, -4.0D-17, 9.8D-18, r^2= 5.0D-02 + MO Center= 1.1D-17, 1.8D-17, -1.7D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.939179 1 Ar px 6 0.289737 1 Ar py - 7 -0.159148 1 Ar pz - + 5 0.855735 1 Ar px 7 -0.468637 1 Ar pz + 6 -0.198569 1 Ar py + Vector 4 Occ=2.000000D+00 E=-8.721630D+00 - MO Center= 2.2D-17, -7.6D-17, 4.6D-17, r^2= 5.0D-02 + MO Center= -6.5D-17, -7.8D-17, -1.4D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.830515 1 Ar py 7 -0.438552 1 Ar pz - 5 -0.330529 1 Ar px - + 7 0.627121 1 Ar pz 6 0.603563 1 Ar py + 5 0.483491 1 Ar px + Vector 5 Occ=2.000000D+00 E=-8.721630D+00 - MO Center= -1.8D-17, -7.7D-18, -1.4D-17, r^2= 5.0D-02 + MO Center= 2.6D-17, 5.5D-18, 1.3D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.879589 1 Ar pz 6 0.466508 1 Ar py - + 6 0.766560 1 Ar py 7 -0.615168 1 Ar pz + 5 -0.159016 1 Ar px + Vector 6 Occ=2.000000D+00 E=-1.011335D+00 - MO Center= 1.7D-16, -8.7D-18, -1.0D-16, r^2= 6.6D-01 + MO Center= -1.8D-16, 5.6D-17, 3.5D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.643832 1 Ar s 4 0.465075 1 Ar s 2 0.399497 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-4.580644D-01 - MO Center= -1.2D-16, 1.5D-17, 3.3D-17, r^2= 9.4D-01 + MO Center= 1.9D-17, 1.1D-16, 2.5D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.783978 1 Ar px 11 0.328967 1 Ar px - 5 -0.307304 1 Ar px - + 9 0.645368 1 Ar py 8 0.351812 1 Ar px + 10 -0.339965 1 Ar pz 12 0.270805 1 Ar py + 6 -0.252971 1 Ar py + Vector 8 Occ=2.000000D+00 E=-4.580644D-01 - MO Center= 1.6D-16, -2.3D-16, 1.3D-16, r^2= 9.4D-01 + MO Center= -2.2D-18, 1.2D-16, -2.2D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.794419 1 Ar pz 13 0.333348 1 Ar pz - 7 -0.311396 1 Ar pz 8 -0.151505 1 Ar px - + 10 0.596559 1 Ar pz 8 0.547463 1 Ar px + 13 0.250324 1 Ar pz 7 -0.233839 1 Ar pz + 11 0.229722 1 Ar px 5 -0.214595 1 Ar px + Vector 9 Occ=2.000000D+00 E=-4.580644D-01 - MO Center= -3.8D-17, 1.0D-16, -1.3D-16, r^2= 9.4D-01 + MO Center= 7.7D-17, 4.3D-17, -4.3D-18, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.795566 1 Ar py 12 0.333830 1 Ar py - 6 -0.311846 1 Ar py - + 9 -0.488976 1 Ar py 8 0.482038 1 Ar px + 10 -0.429406 1 Ar pz 12 -0.205181 1 Ar py + 11 0.202269 1 Ar px 6 0.191669 1 Ar py + 5 -0.188949 1 Ar px 13 -0.180184 1 Ar pz + 7 0.168319 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 5.137492D-01 - MO Center= 3.4D-15, -1.7D-16, -2.2D-17, r^2= 2.5D+00 + MO Center= -2.6D-16, -3.4D-17, 5.3D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.208527 1 Ar px 8 -1.065783 1 Ar px - 5 0.299360 1 Ar px - + 11 1.201603 1 Ar px 8 -1.059676 1 Ar px + 5 0.297645 1 Ar px + Vector 11 Occ=0.000000D+00 E= 5.137492D-01 - MO Center= -4.7D-17, 1.7D-16, 1.8D-16, r^2= 2.5D+00 + MO Center= 3.9D-17, 7.1D-16, -1.5D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.073065 1 Ar pz 10 -0.946321 1 Ar pz - 12 0.558379 1 Ar py 9 -0.492426 1 Ar py - 7 0.265805 1 Ar pz - + 12 1.207615 1 Ar py 9 -1.064978 1 Ar py + 6 0.299134 1 Ar py + Vector 12 Occ=0.000000D+00 E= 5.137492D-01 - MO Center= -4.5D-17, -1.4D-15, 6.3D-16, r^2= 2.5D+00 + MO Center= 3.1D-16, -1.0D-16, 3.4D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.071813 1 Ar py 9 -0.945217 1 Ar py - 13 -0.558734 1 Ar pz 10 0.492740 1 Ar pz - 6 0.265495 1 Ar py - + 13 1.203812 1 Ar pz 10 -1.061625 1 Ar pz + 7 0.298192 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 6.251529D-01 - MO Center= -3.3D-15, 1.4D-15, -9.7D-16, r^2= 1.7D+00 + MO Center= -1.7D-16, -5.0D-16, -3.4D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.957894 1 Ar s 3 -1.321327 1 Ar s 14 -0.263891 1 Ar dxx 17 -0.263891 1 Ar dyy 19 -0.263891 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.030207D+00 - MO Center= -7.6D-18, -6.1D-17, 4.2D-17, r^2= 5.8D-01 + MO Center= 8.3D-17, 1.0D-17, 9.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.937241 1 Ar dyy 19 -0.736787 1 Ar dzz - 16 0.270501 1 Ar dxz 14 -0.200455 1 Ar dxx - + 19 0.983952 1 Ar dzz 14 -0.643466 1 Ar dxx + 17 -0.340487 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 1.030207D+00 - MO Center= -3.6D-17, 1.5D-17, 5.2D-17, r^2= 5.8D-01 + MO Center= -9.1D-17, -3.9D-17, 1.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.155557 1 Ar dyz 16 -0.882104 1 Ar dxz - 15 -0.705430 1 Ar dxy 14 0.331858 1 Ar dxx - 19 -0.286924 1 Ar dzz - + 17 0.936666 1 Ar dyy 14 -0.763932 1 Ar dxx + 19 -0.172734 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 1.030207D+00 - MO Center= -3.3D-17, -3.8D-17, -6.2D-17, r^2= 5.8D-01 + MO Center= 6.4D-17, 5.3D-17, -1.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.894623 1 Ar dxx 18 -0.698037 1 Ar dyz - 19 -0.599154 1 Ar dzz 17 -0.295469 1 Ar dyy - + 16 1.603320 1 Ar dxz 15 -0.525291 1 Ar dxy + 18 0.384575 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 1.030207D+00 - MO Center= -1.1D-16, -2.6D-17, -1.5D-18, r^2= 5.8D-01 + MO Center= 9.0D-17, -3.6D-16, 1.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.445614 1 Ar dxy 16 -0.922202 1 Ar dxz - + 18 1.587905 1 Ar dyz 16 -0.527967 1 Ar dxz + 15 -0.444235 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 1.030207D+00 - MO Center= 3.6D-18, 3.9D-17, 1.6D-16, r^2= 5.8D-01 + MO Center= 4.7D-17, 1.3D-16, 3.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.134427 1 Ar dxz 18 1.076541 1 Ar dyz - 15 0.632940 1 Ar dxy 14 0.222120 1 Ar dxx - + 15 1.583558 1 Ar dxy 18 0.573301 1 Ar dyz + 16 0.386651 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.346570D+00 - MO Center= 2.3D-17, -1.8D-17, -4.3D-17, r^2= 6.5D-01 + MO Center= -3.6D-17, -3.2D-17, 3.4D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.831735 1 Ar s 14 -2.023975 1 Ar dxx 17 -2.023975 1 Ar dyy 19 -2.023975 1 Ar dzz 4 0.907527 1 Ar s 2 0.678678 1 Ar s 1 -0.197383 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.29E-4 2.31E-4 2.32E-4 4.64E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.40E-2 2.50E-2 2.56E-2 2.56E-2 2.56E-2 2.56E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.10 0.10 0.10 0.11 0.11 0.11 2.14E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 9.00E-3 1.27E-2 1.60E-2 1.39E-2 1.46E-2 1.53E-2 2.54E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 2.10E-2 2.17E-2 2.30E-2 1.91E-2 2.01E-2 2.12E-2 3.53E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.30E-2 1.55E-2 1.90E-2 1.70E-2 1.76E-2 1.81E-2 3.01E-4 0.0 0.0 0.0 +dft:excf 35 47 60 4.00E-3 7.00E-3 9.00E-3 7.11E-3 7.27E-3 7.52E-3 1.25E-4 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 2.50E-4 1.00E-3 4.05E-4 4.07E-4 4.08E-4 6.80E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.81E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 5.06E-4 5.08E-4 5.08E-4 1.02E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 1.81E-3 1.81E-3 1.81E-3 3.62E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.10 0.10 0.10 0.11 0.11 0.11 2.15E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 0.0 0.0 1.12E-3 1.16E-3 1.17E-3 2.86E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.50E-3 5.00E-3 4.71E-3 4.74E-3 4.76E-3 4.76E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.13 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +dft:total 1 1 1 0.14 0.14 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 8.07D-05s - Task times cpu: 0.8s wall: 0.8s - - + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F T F F 0.000000 1.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4144,19 +5785,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + CAM-LSD Exchange Functional 1.000 local + Range-Separation Parameters --------------------------- Alpha : 0.50 Beta : 0.50 Gamma : 0.30 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -4168,7 +5809,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4183,7 +5824,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4192,25 +5833,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-LSD Exchange (T Yanai, DP Tew, NC Handy, Chem.Phys.Lett. 393, 51 (2004) doi:10.1016/j.cplett.2004.06.011) - - Range-Separation Parameters - --------------------------- - Alpha : 0.50 - Beta : 0.50 - Gamma : 0.30 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -4219,190 +5847,301 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 1.8 + Time prior to 1st pass: 1.8 - Time after variat. SCF: 8.3 - Time prior to 1st pass: 8.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12860867 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -525.6633137180 -5.26D+02 5.14D-03 1.20D-01 8.5 - d= 0,ls=0.0,diis 2 -525.6649297583 -1.62D-03 1.11D-03 3.39D-04 8.6 - d= 0,ls=0.0,diis 3 -525.6649556018 -2.58D-05 2.87D-04 3.22D-05 8.7 - d= 0,ls=0.0,diis 4 -525.6649590148 -3.41D-06 1.68D-05 1.10D-07 8.9 - d= 0,ls=0.0,diis 5 -525.6649590264 -1.16D-08 7.27D-07 1.19D-10 9.0 + d= 0,ls=0.0,diis 1 -525.6633137135 -5.26D+02 5.14D-03 1.20D-01 1.8 + d= 0,ls=0.0,diis 2 -525.6649297537 -1.62D-03 1.11D-03 3.39D-04 1.9 + d= 0,ls=0.0,diis 3 -525.6649556018 -2.58D-05 2.87D-04 3.22D-05 1.9 + d= 0,ls=0.0,diis 4 -525.6649590148 -3.41D-06 1.68D-05 1.10D-07 1.9 + d= 0,ls=0.0,diis 5 -525.6649590264 -1.16D-08 7.27D-07 1.19D-10 1.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -525.664959026428 - One electron energy = -727.815823017191 - Coulomb energy = 231.169313746473 - Exchange-Corr. energy = -29.018449755710 + Total DFT energy = -525.664959026400 + One electron energy = -727.815823017282 + Coulomb energy = 231.169313746572 + Exchange-Corr. energy = -29.018449755689 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 18.000000119282 - - Total iterative time = 0.7s + Numeric. integr. density = 18.000000119277 + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.162460D+02 - MO Center= -2.3D-18, 3.8D-20, -2.2D-18, r^2= 2.8D-03 + MO Center= 1.7D-18, -1.5D-18, -2.5D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996030 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.160561D+01 - MO Center= 1.4D-17, 1.4D-17, 3.6D-17, r^2= 5.7D-02 + MO Center= -3.1D-17, -6.1D-17, -4.5D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.047113 1 Ar s 1 -0.312389 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-9.060385D+00 - MO Center= -4.3D-17, -7.4D-18, -3.3D-18, r^2= 5.0D-02 + MO Center= -4.0D-18, 1.3D-17, 2.9D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.991742 1 Ar px - + 7 0.846797 1 Ar pz 5 -0.470138 1 Ar px + 6 0.232999 1 Ar py + Vector 4 Occ=2.000000D+00 E=-9.060385D+00 - MO Center= -1.4D-18, -3.8D-17, -3.3D-17, r^2= 5.0D-02 + MO Center= 3.1D-17, -2.1D-18, 1.5D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.884759 1 Ar py 7 0.457187 1 Ar pz - + 5 0.773219 1 Ar px 7 0.524409 1 Ar pz + 6 -0.345704 1 Ar py + Vector 5 Occ=2.000000D+00 E=-9.060385D+00 - MO Center= 1.1D-17, 1.6D-17, -1.1D-17, r^2= 5.0D-02 + MO Center= 2.6D-17, 5.0D-17, 8.6D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.880319 1 Ar pz 6 -0.457335 1 Ar py - + 6 0.904756 1 Ar py 5 0.416517 1 Ar px + Vector 6 Occ=2.000000D+00 E=-1.142794D+00 - MO Center= -4.7D-17, 2.8D-17, -1.9D-17, r^2= 6.6D-01 + MO Center= 6.1D-17, -1.3D-17, 2.7D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.633575 1 Ar s 4 0.469243 1 Ar s 2 0.396831 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-5.371543D-01 - MO Center= -2.0D-17, 3.0D-17, -1.0D-17, r^2= 9.4D-01 + MO Center= -4.2D-17, 3.0D-17, 3.3D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.701315 1 Ar py 8 0.391663 1 Ar px - 12 0.295562 1 Ar py 6 -0.274143 1 Ar py - 11 0.165062 1 Ar px 5 -0.153100 1 Ar px - + 9 0.697949 1 Ar py 8 0.381385 1 Ar px + 12 0.294143 1 Ar py 6 -0.272827 1 Ar py + 11 0.160730 1 Ar px + Vector 8 Occ=2.000000D+00 E=-5.371543D-01 - MO Center= 1.2D-16, -1.5D-16, -1.8D-16, r^2= 9.4D-01 + MO Center= 1.6D-16, 7.9D-17, 1.4D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.705010 1 Ar px 9 -0.377005 1 Ar py - 11 0.297119 1 Ar px 5 -0.275587 1 Ar px - 12 -0.158885 1 Ar py - + 10 0.728606 1 Ar pz 8 -0.349403 1 Ar px + 13 0.307063 1 Ar pz 7 -0.284811 1 Ar pz + Vector 9 Occ=2.000000D+00 E=-5.371543D-01 - MO Center= 7.4D-17, -6.3D-17, -4.3D-17, r^2= 9.4D-01 + MO Center= 5.7D-18, 5.7D-17, 2.8D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.793784 1 Ar pz 13 0.334532 1 Ar pz - 7 -0.310289 1 Ar pz - + 8 0.621919 1 Ar px 9 -0.407205 1 Ar py + 10 0.318937 1 Ar pz 11 0.262101 1 Ar px + 5 -0.243107 1 Ar px 12 -0.171612 1 Ar py + 6 0.159176 1 Ar py + Vector 10 Occ=0.000000D+00 E= 5.743027D-01 - MO Center= -6.5D-17, 1.1D-15, -1.4D-16, r^2= 2.5D+00 + MO Center= 5.4D-17, -1.3D-16, 7.8D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.203998 1 Ar py 9 -1.062784 1 Ar py - 6 0.297876 1 Ar py - + 12 1.199148 1 Ar py 9 -1.058503 1 Ar py + 6 0.296676 1 Ar py 13 -0.157786 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 5.743027D-01 - MO Center= 1.2D-17, 4.3D-17, 3.0D-16, r^2= 2.5D+00 + MO Center= 1.4D-17, -9.3D-17, -1.7D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.198424 1 Ar pz 10 -1.057864 1 Ar pz - 7 0.296497 1 Ar pz - + 13 1.197431 1 Ar pz 10 -1.056988 1 Ar pz + 7 0.296251 1 Ar pz 12 0.157008 1 Ar py + Vector 12 Occ=0.000000D+00 E= 5.743027D-01 - MO Center= 3.4D-16, -1.2D-17, -1.3D-17, r^2= 2.5D+00 + MO Center= -5.1D-16, -8.1D-17, 1.8D-18, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.201497 1 Ar px 8 -1.060576 1 Ar px - 5 0.297257 1 Ar px - + 11 1.207640 1 Ar px 8 -1.065999 1 Ar px + 5 0.298777 1 Ar px + Vector 13 Occ=0.000000D+00 E= 6.911007D-01 - MO Center= -2.8D-16, -1.1D-15, -2.8D-16, r^2= 1.7D+00 + MO Center= 5.4D-16, 2.7D-16, -4.5D-18, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.960980 1 Ar s 3 -1.304308 1 Ar s 14 -0.273855 1 Ar dxx 17 -0.273855 1 Ar dyy 19 -0.273855 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.129804D+00 - MO Center= -2.5D-16, 2.2D-16, -6.0D-17, r^2= 5.8D-01 + MO Center= 3.5D-17, 2.7D-18, 1.4D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.650599 1 Ar dxy 16 -0.520080 1 Ar dxz - + 16 1.309642 1 Ar dxz 18 1.096014 1 Ar dyz + 14 0.162175 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 1.129804D+00 - MO Center= 1.3D-16, 1.1D-16, 3.4D-16, r^2= 5.8D-01 + MO Center= 4.7D-17, -1.3D-16, 4.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.579458 1 Ar dxz 15 0.500886 1 Ar dxy - 14 0.266633 1 Ar dxx 19 -0.225157 1 Ar dzz - + 19 0.994782 1 Ar dzz 17 -0.575015 1 Ar dyy + 14 -0.419767 1 Ar dxx + Vector 16 Occ=0.000000D+00 E= 1.129804D+00 - MO Center= -1.7D-16, 2.5D-17, 2.3D-17, r^2= 5.8D-01 + MO Center= 1.2D-16, -7.4D-18, 4.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.795756 1 Ar dxx 19 -0.758886 1 Ar dzz - 18 0.578349 1 Ar dyz 16 -0.476025 1 Ar dxz - + 14 0.892571 1 Ar dxx 17 -0.810758 1 Ar dyy + 16 -0.251444 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 1.129804D+00 - MO Center= -1.5D-16, -9.8D-17, 2.7D-17, r^2= 5.8D-01 + MO Center= -1.2D-16, 1.2D-16, -2.6D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.356974 1 Ar dyz 17 0.565752 1 Ar dyy - 14 -0.499338 1 Ar dxx - + 15 1.708267 1 Ar dxy 16 -0.220280 1 Ar dxz + 18 0.181647 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 1.129804D+00 - MO Center= -4.1D-18, -1.1D-16, 3.1D-17, r^2= 5.8D-01 + MO Center= 1.0D-16, -1.2D-16, 3.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.903720 1 Ar dyz 17 0.821781 1 Ar dyy - 19 -0.606690 1 Ar dzz 14 -0.215090 1 Ar dxx - + 18 1.321201 1 Ar dyz 16 -1.082117 1 Ar dxz + 15 -0.280642 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.507730D+00 - MO Center= 2.9D-17, -2.7D-18, -8.8D-18, r^2= 6.4D-01 + MO Center= 3.4D-19, 1.1D-18, -1.0D-17, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.839232 1 Ar s 14 -2.022637 1 Ar dxx 17 -2.022637 1 Ar dyy 19 -2.022637 1 Ar dzz 4 0.898678 1 Ar s 2 0.678367 1 Ar s 1 -0.197831 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.29E-4 2.31E-4 2.33E-4 4.66E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.45E-2 2.50E-2 2.53E-2 2.53E-2 2.53E-2 2.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 6.20E-2 6.35E-2 6.60E-2 6.64E-2 6.64E-2 6.64E-2 1.33E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 5.00E-3 7.00E-3 1.00E-2 6.05E-3 6.28E-3 6.49E-3 1.18E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 3.00E-3 4.25E-3 5.00E-3 4.53E-3 4.97E-3 5.31E-3 9.66E-5 0.0 0.0 0.0 +dft:ebf 40 47 55 3.00E-3 5.50E-3 8.00E-3 5.63E-3 5.93E-3 6.20E-3 1.13E-4 0.0 0.0 0.0 +dft:excf 40 47 55 2.00E-3 3.00E-3 5.00E-3 4.06E-3 4.25E-3 4.48E-3 8.15E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 3.95E-4 3.96E-4 3.97E-4 6.61E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.92E-5 4.17E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 5.07E-4 5.08E-4 5.11E-4 1.02E-4 0.0 0.0 0.0 +dft:diis 5 5 5 9.99E-4 2.00E-3 3.00E-3 1.81E-3 1.81E-3 1.81E-3 3.62E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 6.20E-2 6.35E-2 6.60E-2 6.69E-2 6.69E-2 6.69E-2 1.34E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 9.99E-4 1.50E-3 2.00E-3 1.13E-3 1.17E-3 1.18E-3 2.88E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.00E-3 5.00E-3 4.65E-3 4.69E-3 4.70E-3 4.70E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.40E-2 9.60E-2 9.80E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 +dft:total 1 1 1 0.10 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 1.08D-04s - Task times cpu: 0.7s wall: 0.7s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F T F 0.000000 1.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4420,12 +6159,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Filatov Thiel 1997 Method X Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -4437,7 +6176,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4452,7 +6191,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4461,17 +6200,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 FT97 B Exchange (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -4480,191 +6214,298 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 1.9 + Time prior to 1st pass: 1.9 - Time after variat. SCF: 9.1 - Time prior to 1st pass: 9.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.7274661821 -5.27D+02 6.39D-03 1.41D-01 9.3 - d= 0,ls=0.0,diis 2 -526.7301294798 -2.66D-03 2.33D-03 1.34D-03 9.5 - d= 0,ls=0.0,diis 3 -526.7301639025 -3.44D-05 1.07D-03 3.69D-04 9.6 - d= 0,ls=0.0,diis 4 -526.7302104008 -4.65D-05 8.29D-05 2.48D-06 9.8 - d= 0,ls=0.0,diis 5 -526.7302107407 -3.40D-07 2.67D-08 2.26D-13 10.0 + d= 0,ls=0.0,diis 1 -526.7274659745 -5.27D+02 6.39D-03 1.41D-01 2.0 + d= 0,ls=0.0,diis 2 -526.7301292713 -2.66D-03 2.33D-03 1.34D-03 2.0 + d= 0,ls=0.0,diis 3 -526.7301639012 -3.46D-05 1.07D-03 3.69D-04 2.0 + d= 0,ls=0.0,diis 4 -526.7302104004 -4.65D-05 8.29D-05 2.48D-06 2.0 + d= 0,ls=0.0,diis 5 -526.7302107403 -3.40D-07 2.58D-08 2.11D-13 2.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -526.730210740750 - One electron energy = -727.830219295800 - Coulomb energy = 231.180658017222 - Exchange-Corr. energy = -30.080649462172 + Total DFT energy = -526.730210740325 + One electron energy = -727.830219168361 + Coulomb energy = 231.180657880438 + Exchange-Corr. energy = -30.080649452401 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000119874 - Total iterative time = 0.9s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.142729D+02 - MO Center= -2.3D-18, -3.7D-19, -2.3D-18, r^2= 2.8D-03 + MO Center= 5.9D-19, -2.4D-18, 1.0D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996432 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.079472D+01 - MO Center= -9.2D-17, -8.4D-17, 3.8D-17, r^2= 5.8D-02 + MO Center= 7.5D-17, 2.6D-18, -7.3D-17, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.045771 1 Ar s 1 -0.310848 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.396369D+00 - MO Center= -2.0D-17, 1.4D-17, -4.5D-17, r^2= 5.0D-02 + MO Center= -7.0D-17, -1.8D-17, -7.0D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.954306 1 Ar pz 6 -0.270840 1 Ar py - + 5 0.968812 1 Ar px 6 0.221147 1 Ar py + Vector 4 Occ=2.000000D+00 E=-8.396369D+00 - MO Center= 6.3D-17, -4.2D-18, 5.2D-18, r^2= 5.0D-02 + MO Center= 3.0D-17, 1.5D-17, 5.2D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.870596 1 Ar px 6 -0.439895 1 Ar py - 7 -0.197249 1 Ar pz - + 7 0.993113 1 Ar pz + Vector 5 Occ=2.000000D+00 E=-8.396369D+00 - MO Center= 4.2D-17, 5.9D-17, -6.1D-18, r^2= 5.0D-02 + MO Center= -5.8D-18, 3.7D-17, 5.0D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.850583 1 Ar py 5 0.475517 1 Ar px - 7 0.201856 1 Ar pz - + 6 0.969185 1 Ar py 5 -0.223166 1 Ar px + Vector 6 Occ=2.000000D+00 E=-8.395394D-01 - MO Center= -2.3D-16, -1.3D-16, -2.6D-17, r^2= 6.5D-01 + MO Center= 1.9D-17, 5.4D-17, 2.0D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.644092 1 Ar s 4 0.451990 1 Ar s 2 0.398636 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-3.337026D-01 - MO Center= 3.7D-17, 4.6D-16, -5.4D-17, r^2= 9.4D-01 + MO Center= 4.1D-17, 3.3D-17, -1.8D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.796325 1 Ar py 12 0.336802 1 Ar py - 6 -0.313231 1 Ar py - + 10 0.633217 1 Ar pz 9 0.465278 1 Ar py + 13 0.267816 1 Ar pz 7 -0.249073 1 Ar pz + 12 0.196787 1 Ar py 8 0.188630 1 Ar px + 6 -0.183015 1 Ar py + Vector 8 Occ=2.000000D+00 E=-3.337026D-01 - MO Center= 2.7D-16, 8.4D-18, -4.4D-17, r^2= 9.4D-01 + MO Center= 1.1D-16, 1.0D-16, -1.0D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.801517 1 Ar px 11 0.338998 1 Ar px - 5 -0.315273 1 Ar px - + 9 0.596825 1 Ar py 10 -0.501769 1 Ar pz + 12 0.252424 1 Ar py 6 -0.234759 1 Ar py + 8 0.212264 1 Ar px 13 -0.212221 1 Ar pz + 7 0.197369 1 Ar pz + Vector 9 Occ=2.000000D+00 E=-3.337026D-01 - MO Center= -1.2D-16, -3.1D-17, 1.6D-16, r^2= 9.4D-01 + MO Center= -1.2D-16, -2.8D-18, 1.3D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.802905 1 Ar pz 13 0.339586 1 Ar pz - 7 -0.315820 1 Ar pz - + 8 0.756565 1 Ar px 11 0.319986 1 Ar px + 5 -0.297592 1 Ar px 9 -0.283452 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.320395D-01 - MO Center= 8.7D-16, -3.0D-16, 1.0D-16, r^2= 2.5D+00 + MO Center= -3.5D-16, -1.1D-15, -1.4D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.144355 1 Ar px 8 -1.010885 1 Ar px - 12 -0.389993 1 Ar py 9 0.344507 1 Ar py - 5 0.284716 1 Ar px - + 13 0.925171 1 Ar pz 10 -0.817265 1 Ar pz + 12 0.769076 1 Ar py 9 -0.679376 1 Ar py + 7 0.230183 1 Ar pz 6 0.191346 1 Ar py + Vector 11 Occ=0.000000D+00 E= 4.320395D-01 - MO Center= -6.4D-16, -1.9D-15, -1.1D-16, r^2= 2.5D+00 + MO Center= 3.3D-16, -2.3D-15, 1.8D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.142933 1 Ar py 9 -1.009629 1 Ar py - 11 0.390839 1 Ar px 8 -0.345254 1 Ar px - 6 0.284362 1 Ar py - + 12 0.933201 1 Ar py 9 -0.824359 1 Ar py + 13 -0.762114 1 Ar pz 10 0.673226 1 Ar pz + 6 0.232181 1 Ar py 7 -0.189614 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 4.320395D-01 - MO Center= 9.5D-17, -1.4D-16, 2.2D-15, r^2= 2.5D+00 + MO Center= 6.4D-16, -9.1D-17, -4.7D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.207621 1 Ar pz 10 -1.066772 1 Ar pz - 7 0.300456 1 Ar pz - + 11 1.198647 1 Ar px 8 -1.058845 1 Ar px + 5 0.298223 1 Ar px 13 -0.159965 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 5.351823D-01 - MO Center= -2.4D-16, 2.3D-15, -2.0D-15, r^2= 1.7D+00 + MO Center= -6.1D-16, 3.4D-15, -4.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.957609 1 Ar s 3 -1.329952 1 Ar s 14 -0.257342 1 Ar dxx 17 -0.257342 1 Ar dyy 19 -0.257342 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.963091D-01 - MO Center= -4.4D-17, 5.9D-17, 1.2D-17, r^2= 5.8D-01 + MO Center= -6.6D-17, 2.6D-17, 1.2D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.661873 1 Ar dxy 16 0.467951 1 Ar dxz - + 19 0.995361 1 Ar dzz 17 -0.577974 1 Ar dyy + 14 -0.417387 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 8.963091D-01 - MO Center= -8.1D-17, 1.5D-17, -1.5D-16, r^2= 5.8D-01 + MO Center= -5.7D-17, -1.9D-16, -8.6D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.520871 1 Ar dxz 18 -0.706080 1 Ar dyz - 15 -0.428237 1 Ar dxy - + 14 0.906742 1 Ar dxx 17 -0.814161 1 Ar dyy + Vector 16 Occ=0.000000D+00 E= 8.963091D-01 - MO Center= 3.0D-17, 2.8D-17, -3.0D-17, r^2= 5.8D-01 + MO Center= 1.4D-16, 1.7D-16, -5.3D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.580212 1 Ar dyz 16 0.674472 1 Ar dxz - 15 -0.205051 1 Ar dxy - + 15 1.728118 1 Ar dxy + Vector 17 Occ=0.000000D+00 E= 8.963091D-01 - MO Center= 2.2D-17, -4.2D-18, 2.7D-17, r^2= 5.8D-01 + MO Center= 8.1D-17, 2.7D-17, -9.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.913371 1 Ar dzz 14 -0.807419 1 Ar dxx - + 16 1.641145 1 Ar dxz 18 0.551953 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 8.963091D-01 - MO Center= -7.5D-19, 3.5D-18, -4.9D-17, r^2= 5.8D-01 + MO Center= 1.4D-17, -4.4D-17, -3.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.990216 1 Ar dyy 14 -0.586796 1 Ar dxx - 19 -0.403420 1 Ar dzz - + 18 1.641081 1 Ar dyz 16 -0.552335 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.190450D+00 - MO Center= -9.4D-17, -1.3D-16, -5.1D-17, r^2= 6.5D-01 + MO Center= -2.2D-17, -4.7D-17, 2.6D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.828711 1 Ar s 14 -2.024807 1 Ar dxx 17 -2.024807 1 Ar dyy 19 -2.024807 1 Ar dzz 4 0.914722 1 Ar s 2 0.679395 1 Ar s 1 -0.197177 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.36E-4 2.37E-4 2.37E-4 4.74E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.37E-2 2.50E-2 2.53E-2 2.53E-2 2.53E-2 2.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.10 0.11 0.11 0.11 0.11 0.11 2.17E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 1.30E-2 1.57E-2 1.90E-2 1.42E-2 1.45E-2 1.51E-2 2.51E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 1.60E-2 1.77E-2 2.20E-2 1.91E-2 1.96E-2 2.07E-2 3.45E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.40E-2 1.57E-2 1.80E-2 1.67E-2 1.75E-2 1.85E-2 3.08E-4 0.0 0.0 0.0 +dft:excf 35 47 60 2.60E-2 2.80E-2 3.10E-2 2.63E-2 2.74E-2 2.89E-2 4.82E-4 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 3.97E-4 3.99E-4 4.00E-4 6.67E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.86E-5 4.05E-5 8.11E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 5.08E-4 5.09E-4 5.10E-4 1.02E-4 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 1.79E-3 1.80E-3 1.80E-3 3.59E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.10 0.11 0.11 0.11 0.11 0.11 2.18E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 5.00E-4 1.00E-3 1.13E-3 1.16E-3 1.17E-3 2.87E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.50E-3 5.00E-3 4.58E-3 4.62E-3 4.63E-3 4.63E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.13 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +dft:total 1 1 1 0.14 0.15 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 1.08D-04s - Task times cpu: 1.0s wall: 1.0s - - + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F T T F 0.000000 1.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4682,12 +6523,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Gill 1996 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -4699,7 +6539,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4714,7 +6554,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4723,17 +6563,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 GILL Exchange (PMW Gill, Mol.Phys. 89, 433 (1996) doi:10.1080/002689796173813) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -4742,194 +6577,306 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 2.1 + Time prior to 1st pass: 2.1 - Time after variat. SCF: 10.1 - Time prior to 1st pass: 10.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.7479458282 -5.27D+02 6.50D-03 2.02D-01 10.3 - d= 0,ls=0.0,diis 2 -526.7513832902 -3.44D-03 6.83D-04 5.77D-04 10.4 - d= 0,ls=0.0,diis 3 -526.7513949422 -1.17D-05 2.63D-04 1.16D-05 10.6 - d= 0,ls=0.0,diis 4 -526.7513957292 -7.87D-07 9.88D-05 3.60D-06 10.8 - d= 0,ls=0.0,diis 5 -526.7513961992 -4.70D-07 6.77D-08 1.61D-12 10.9 + d= 0,ls=0.0,diis 1 -526.7479400327 -5.27D+02 6.49D-03 2.02D-01 2.1 + d= 0,ls=0.0,diis 2 -526.7513774854 -3.44D-03 6.82D-04 5.76D-04 2.1 + d= 0,ls=0.0,diis 3 -526.7513949396 -1.75D-05 2.63D-04 1.16D-05 2.1 + d= 0,ls=0.0,diis 4 -526.7513957273 -7.88D-07 9.89D-05 3.61D-06 2.2 + d= 0,ls=0.0,diis 5 -526.7513961988 -4.71D-07 4.10D-08 4.76D-13 2.2 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -526.751396199225 - One electron energy = -727.939321372761 - Coulomb energy = 231.295667543831 - Exchange-Corr. energy = -30.107742370294 + Total DFT energy = -526.751396198796 + One electron energy = -727.939318136646 + Coulomb energy = 231.295664055616 + Exchange-Corr. energy = -30.107742117767 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000117781 - Total iterative time = 0.8s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.142314D+02 - MO Center= 6.6D-19, 9.6D-19, -8.7D-19, r^2= 2.8D-03 + MO Center= 1.3D-18, -6.3D-19, -3.6D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996249 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.079650D+01 - MO Center= 1.0D-16, -1.4D-17, 3.7D-17, r^2= 5.8D-02 + MO Center= -4.3D-17, 2.0D-18, 1.1D-17, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.044518 1 Ar s 1 -0.310827 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.426753D+00 - MO Center= -8.2D-17, 7.7D-17, -4.7D-17, r^2= 5.0D-02 + MO Center= 2.7D-17, 3.2D-17, -1.4D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.784438 1 Ar px 7 0.554391 1 Ar pz - 6 -0.260398 1 Ar py - + 7 0.710796 1 Ar pz 6 -0.553255 1 Ar py + 5 -0.423293 1 Ar px + Vector 4 Occ=2.000000D+00 E=-8.426753D+00 - MO Center= 1.5D-17, -5.5D-18, 2.8D-18, r^2= 5.0D-02 + MO Center= 5.1D-17, -1.8D-17, -1.9D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.802920 1 Ar pz 5 -0.585535 1 Ar px - + 5 0.818632 1 Ar px 7 0.558574 1 Ar pz + Vector 5 Occ=2.000000D+00 E=-8.426753D+00 - MO Center= -2.5D-18, -3.4D-17, -7.2D-18, r^2= 5.0D-02 + MO Center= 1.3D-17, -3.5D-17, 2.3D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.959023 1 Ar py 7 0.196134 1 Ar pz - 5 0.179737 1 Ar px - + 6 0.822236 1 Ar py 7 0.416249 1 Ar pz + 5 -0.375718 1 Ar px + Vector 6 Occ=2.000000D+00 E=-8.422593D-01 - MO Center= -2.9D-16, 1.5D-16, -4.9D-17, r^2= 6.5D-01 + MO Center= 2.6D-17, 1.3D-16, -4.4D-18, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.653014 1 Ar s 4 0.455713 1 Ar s 2 0.401356 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-3.391827D-01 - MO Center= -4.2D-17, -1.8D-16, -1.1D-16, r^2= 9.4D-01 + MO Center= -9.6D-17, -1.9D-16, -6.3D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.805486 1 Ar py 12 0.336568 1 Ar py - 6 -0.316393 1 Ar py - + 9 0.660255 1 Ar py 10 0.334874 1 Ar pz + 8 0.330537 1 Ar px 12 0.275884 1 Ar py + 6 -0.259346 1 Ar py + Vector 8 Occ=2.000000D+00 E=-3.391827D-01 - MO Center= 2.3D-16, 3.5D-17, 1.1D-16, r^2= 9.4D-01 + MO Center= -2.1D-16, -5.4D-17, 2.5D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.757724 1 Ar px 11 0.316611 1 Ar px - 5 -0.297632 1 Ar px 10 0.279242 1 Ar pz - + 10 0.694176 1 Ar pz 8 -0.387993 1 Ar px + 13 0.290058 1 Ar pz 7 -0.272670 1 Ar pz + 11 -0.162121 1 Ar px 9 -0.157842 1 Ar py + 5 0.152402 1 Ar px + Vector 9 Occ=2.000000D+00 E=-3.391827D-01 - MO Center= -8.8D-18, 1.8D-17, -1.1D-16, r^2= 9.4D-01 + MO Center= -3.4D-17, -1.0D-16, 3.6D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.760589 1 Ar pz 13 0.317808 1 Ar pz - 7 -0.298757 1 Ar pz 8 -0.274814 1 Ar px - + 8 0.630507 1 Ar px 9 -0.443262 1 Ar py + 11 0.263454 1 Ar px 10 0.251618 1 Ar pz + 5 -0.247661 1 Ar px 12 -0.185215 1 Ar py + 6 0.174112 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.264873D-01 - MO Center= -2.4D-15, -1.2D-15, 1.0D-16, r^2= 2.5D+00 + MO Center= -4.6D-17, -4.8D-17, 1.7D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.054275 1 Ar px 8 -0.928905 1 Ar px - 12 0.592102 1 Ar py 9 -0.521692 1 Ar py - 5 0.261355 1 Ar px - + 13 1.194278 1 Ar pz 10 -1.052259 1 Ar pz + 7 0.296061 1 Ar pz 12 -0.189993 1 Ar py + 9 0.167400 1 Ar py + Vector 11 Occ=0.000000D+00 E= 4.264873D-01 - MO Center= 1.8D-17, -5.9D-17, 1.2D-16, r^2= 2.5D+00 + MO Center= -2.3D-15, 6.3D-16, 3.3D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.803224 1 Ar pz 12 0.773028 1 Ar py - 10 0.707708 1 Ar pz 9 -0.681103 1 Ar py - 11 -0.470803 1 Ar px 8 0.414817 1 Ar px - 7 -0.199119 1 Ar pz 6 0.191634 1 Ar py - + 11 1.162990 1 Ar px 8 -1.024692 1 Ar px + 12 -0.334304 1 Ar py 9 0.294550 1 Ar py + 5 0.288305 1 Ar px + Vector 12 Occ=0.000000D+00 E= 4.264873D-01 - MO Center= 7.2D-16, -1.4D-15, -1.8D-15, r^2= 2.5D+00 + MO Center= 1.4D-16, 7.5D-16, 7.6D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.903832 1 Ar pz 10 -0.796352 1 Ar pz - 12 0.718498 1 Ar py 9 -0.633057 1 Ar py - 11 -0.362276 1 Ar px 8 0.319196 1 Ar px - 7 0.224060 1 Ar pz 6 0.178116 1 Ar py - + 12 1.147406 1 Ar py 9 -1.010961 1 Ar py + 11 0.331439 1 Ar px 8 -0.292025 1 Ar px + 6 0.284442 1 Ar py 13 0.194948 1 Ar pz + 10 -0.171766 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 5.247760D-01 - MO Center= 1.4D-15, 2.7D-15, 1.4D-15, r^2= 1.7D+00 + MO Center= 1.9D-15, -1.3D-15, -2.9D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.955995 1 Ar s 3 -1.335823 1 Ar s 14 -0.254474 1 Ar dxx 17 -0.254474 1 Ar dyy 19 -0.254474 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.956333D-01 - MO Center= 3.6D-17, 2.2D-17, 1.4D-17, r^2= 5.8D-01 + MO Center= -2.4D-16, 4.5D-18, -5.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.713921 1 Ar dxz 15 -0.197255 1 Ar dxy - + 19 -0.877913 1 Ar dzz 14 0.853187 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 8.956333D-01 - MO Center= 1.1D-16, 6.2D-17, -5.7D-17, r^2= 5.8D-01 + MO Center= -2.6D-17, -1.5D-16, 9.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.438655 1 Ar dxy 18 -0.946271 1 Ar dyz - 16 0.179675 1 Ar dxz - + 17 0.999395 1 Ar dyy 14 -0.521389 1 Ar dxx + 19 -0.478006 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 8.956333D-01 - MO Center= -6.0D-17, -5.5D-17, -8.0D-17, r^2= 5.8D-01 + MO Center= 1.3D-16, 2.4D-16, 5.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.447371 1 Ar dyz 15 0.937730 1 Ar dxy - + 18 1.402866 1 Ar dyz 15 0.824894 1 Ar dxy + 16 0.591755 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 8.956333D-01 - MO Center= 7.4D-18, 1.2D-17, 1.5D-17, r^2= 5.8D-01 + MO Center= 1.5D-17, 4.5D-17, 4.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.965360 1 Ar dyy 19 -0.690228 1 Ar dzz - 14 -0.275132 1 Ar dxx - + 15 1.307038 1 Ar dxy 18 -0.997156 1 Ar dyz + 16 0.544022 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 8.956333D-01 - MO Center= 2.2D-16, -6.7D-17, 8.6D-17, r^2= 5.8D-01 + MO Center= -1.1D-16, -1.9D-17, 3.6D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.958075 1 Ar dxx 19 -0.720341 1 Ar dzz - 17 -0.237735 1 Ar dyy - + 16 1.534166 1 Ar dxz 15 -0.781474 1 Ar dxy + 18 -0.187461 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.172154D+00 - MO Center= -3.9D-17, 4.6D-17, 4.6D-18, r^2= 6.5D-01 + MO Center= 5.5D-17, 3.3D-17, -8.7D-18, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.825175 1 Ar s 14 -2.025192 1 Ar dxx 17 -2.025192 1 Ar dyy 19 -2.025192 1 Ar dzz 4 0.916328 1 Ar s 2 0.679700 1 Ar s 1 -0.197407 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.30E-4 2.31E-4 2.32E-4 4.64E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.40E-2 2.50E-2 2.59E-2 2.59E-2 2.59E-2 2.59E-2 0.0 0.0 0.0 +dft: xc 5 5 5 8.00E-2 8.10E-2 8.20E-2 8.27E-2 8.27E-2 8.27E-2 1.65E-2 0.0 0.0 0.0 +dft:xcrho 40 47 65 1.10E-2 1.47E-2 1.80E-2 1.38E-2 1.51E-2 1.59E-2 2.44E-4 0.0 0.0 0.0 +dft:tabcd 40 47 65 1.70E-2 2.00E-2 2.10E-2 1.97E-2 2.03E-2 2.11E-2 3.25E-4 0.0 0.0 0.0 +dft:ebf 40 47 65 1.60E-2 1.70E-2 1.80E-2 1.60E-2 1.75E-2 1.85E-2 2.84E-4 0.0 0.0 0.0 +dft:excf 40 47 65 1.00E-3 2.50E-3 4.00E-3 2.12E-3 2.36E-3 2.54E-3 3.91E-5 0.0 0.0 0.0 +dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 4.02E-4 4.02E-4 4.04E-4 6.73E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 3.95E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 5.05E-4 5.05E-4 5.07E-4 1.01E-4 0.0 0.0 0.0 +dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 1.79E-3 1.79E-3 1.79E-3 3.58E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 8.00E-2 8.10E-2 8.20E-2 8.32E-2 8.32E-2 8.32E-2 1.66E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.12E-3 1.16E-3 1.18E-3 2.88E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.25E-3 5.00E-3 4.80E-3 4.84E-3 4.85E-3 4.85E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 1.34D-04s - Task times cpu: 1.0s wall: 1.0s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4947,12 +6894,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PerdewBurkeErnzerhof Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -4964,7 +6910,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4979,7 +6925,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4988,17 +6934,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBE Exchange (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -5007,198 +6948,310 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 2.2 + Time prior to 1st pass: 2.2 - Time after variat. SCF: 11.1 - Time prior to 1st pass: 11.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.5576858712 -5.27D+02 7.48D-03 2.04D-01 11.2 - d= 0,ls=0.0,diis 2 -526.5611887089 -3.50D-03 2.99D-03 1.89D-03 11.4 - d= 0,ls=0.0,diis 3 -526.5612287035 -4.00D-05 1.44D-03 6.83D-04 11.6 - d= 0,ls=0.0,diis 4 -526.5613147080 -8.60D-05 1.15D-04 4.84D-06 11.7 - d= 0,ls=0.0,diis 5 -526.5613153737 -6.66D-07 6.02D-08 1.12D-12 11.9 + d= 0,ls=0.0,diis 1 -526.5576858672 -5.27D+02 7.48D-03 2.04D-01 2.2 + d= 0,ls=0.0,diis 2 -526.5611887049 -3.50D-03 2.99D-03 1.89D-03 2.3 + d= 0,ls=0.0,diis 3 -526.5612287030 -4.00D-05 1.44D-03 6.83D-04 2.3 + d= 0,ls=0.0,diis 4 -526.5613147076 -8.60D-05 1.15D-04 4.84D-06 2.3 + d= 0,ls=0.0,diis 5 -526.5613153733 -6.66D-07 6.02D-08 1.12D-12 2.3 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -526.561315373713 - One electron energy = -727.787743019362 - Coulomb energy = 231.132497567685 - Exchange-Corr. energy = -29.906069922036 + Total DFT energy = -526.561315373287 + One electron energy = -727.787743016189 + Coulomb energy = 231.132497564698 + Exchange-Corr. energy = -29.906069921796 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000120818 - Total iterative time = 0.9s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.141954D+02 - MO Center= -4.6D-19, -6.7D-19, 2.0D-18, r^2= 2.8D-03 + MO Center= -1.9D-18, 2.8D-18, -4.0D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996257 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.079185D+01 - MO Center= -1.1D-16, -6.8D-18, -1.8D-16, r^2= 5.8D-02 + MO Center= -3.3D-17, 7.6D-18, 1.9D-16, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.044580 1 Ar s 1 -0.310834 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.414858D+00 - MO Center= -5.0D-17, -3.5D-17, 7.0D-17, r^2= 5.0D-02 + MO Center= 7.8D-17, 4.2D-17, -7.5D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.728390 1 Ar pz 5 -0.505547 1 Ar px - 6 -0.451765 1 Ar py - + 5 0.764464 1 Ar px 7 -0.489847 1 Ar pz + 6 0.407265 1 Ar py + Vector 4 Occ=2.000000D+00 E=-8.414858D+00 - MO Center= -2.4D-18, -7.1D-18, 2.1D-18, r^2= 5.0D-02 + MO Center= -8.9D-18, -1.7D-17, -1.1D-16, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.855002 1 Ar py 5 -0.464827 1 Ar px - 7 0.207675 1 Ar pz - + 7 0.772399 1 Ar pz 6 0.602848 1 Ar py + 5 0.173767 1 Ar px + Vector 5 Occ=2.000000D+00 E=-8.414858D+00 - MO Center= 1.1D-16, 5.9D-17, 1.2D-16, r^2= 5.0D-02 + MO Center= -9.8D-18, 5.1D-17, -2.8D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.720124 1 Ar px 7 0.645400 1 Ar pz - 6 0.234736 1 Ar py - + 6 0.678918 1 Ar py 5 -0.612879 1 Ar px + 7 -0.392008 1 Ar pz + Vector 6 Occ=2.000000D+00 E=-8.417387D-01 - MO Center= -9.3D-17, 1.7D-16, 8.6D-17, r^2= 6.5D-01 + MO Center= 1.1D-16, -2.4D-16, -8.8D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.652356 1 Ar s 4 0.452785 1 Ar s 2 0.400932 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-3.381750D-01 - MO Center= -1.0D-16, 1.1D-16, 7.3D-17, r^2= 9.4D-01 + MO Center= 8.5D-18, 1.6D-16, 1.0D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.789973 1 Ar py 12 0.335925 1 Ar py - 6 -0.310960 1 Ar py - + 9 0.687930 1 Ar py 10 0.300191 1 Ar pz + 8 0.296216 1 Ar px 12 0.292533 1 Ar py + 6 -0.270793 1 Ar py + Vector 8 Occ=2.000000D+00 E=-3.381750D-01 - MO Center= -5.7D-18, 7.5D-17, 2.5D-16, r^2= 9.4D-01 + MO Center= -3.6D-17, -5.7D-17, 1.7D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.602996 1 Ar pz 8 0.534932 1 Ar px - 13 0.256415 1 Ar pz 7 -0.237360 1 Ar pz - 11 0.227472 1 Ar px 5 -0.210568 1 Ar px - + 10 0.675595 1 Ar pz 8 -0.427053 1 Ar px + 13 0.287287 1 Ar pz 7 -0.265937 1 Ar pz + 11 -0.181598 1 Ar px 5 0.168103 1 Ar px + Vector 9 Occ=2.000000D+00 E=-3.381750D-01 - MO Center= 5.0D-17, -1.1D-16, 8.2D-17, r^2= 9.4D-01 + MO Center= 3.5D-19, 6.2D-17, -1.2D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.596415 1 Ar px 10 -0.519324 1 Ar pz - 11 0.253617 1 Ar px 5 -0.234769 1 Ar px - 13 -0.220835 1 Ar pz 7 0.204424 1 Ar pz - 9 -0.160308 1 Ar py - + 8 0.617243 1 Ar px 9 -0.406884 1 Ar py + 10 0.323363 1 Ar pz 11 0.262474 1 Ar px + 5 -0.242968 1 Ar px 12 -0.173022 1 Ar py + 6 0.160164 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.161583D-01 - MO Center= 1.2D-18, 2.2D-15, -7.0D-16, r^2= 2.5D+00 + MO Center= -1.8D-15, -3.5D-16, -5.3D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.167200 1 Ar py 9 -1.032256 1 Ar py - 13 -0.314149 1 Ar pz 6 0.290942 1 Ar py - 10 0.277829 1 Ar pz - + 11 1.137546 1 Ar px 8 -1.006030 1 Ar px + 13 0.356172 1 Ar pz 10 -0.314994 1 Ar pz + 5 0.283550 1 Ar px 12 0.201384 1 Ar py + 9 -0.178101 1 Ar py + Vector 11 Occ=0.000000D+00 E= 4.161583D-01 - MO Center= 8.2D-17, 5.4D-16, 1.4D-15, r^2= 2.5D+00 + MO Center= 3.1D-16, -7.2D-16, -6.9D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.139648 1 Ar pz 10 -1.007889 1 Ar pz - 12 0.311021 1 Ar py 7 0.284074 1 Ar pz - 9 -0.275063 1 Ar py 11 0.256699 1 Ar px - 8 -0.227021 1 Ar px - + 12 0.817043 1 Ar py 13 0.798776 1 Ar pz + 9 -0.722581 1 Ar py 10 -0.706427 1 Ar pz + 11 -0.394745 1 Ar px 8 0.349107 1 Ar px + 6 0.203660 1 Ar py 7 0.199107 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 4.161583D-01 - MO Center= -1.5D-16, 5.2D-17, -3.3D-18, r^2= 2.5D+00 + MO Center= -1.7D-17, 1.9D-16, -1.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.181165 1 Ar px 8 -1.044606 1 Ar px - 5 0.294423 1 Ar px 13 -0.252862 1 Ar pz - 10 0.223627 1 Ar pz - + 12 0.867935 1 Ar py 13 -0.834580 1 Ar pz + 9 -0.767590 1 Ar py 10 0.738091 1 Ar pz + 6 0.216346 1 Ar py 7 -0.208032 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 5.251926D-01 - MO Center= -1.6D-16, -2.7D-15, -1.2D-15, r^2= 1.7D+00 + MO Center= 1.5D-15, 8.2D-16, 1.4D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.957683 1 Ar s 3 -1.330284 1 Ar s 14 -0.256984 1 Ar dxx 17 -0.256984 1 Ar dyy 19 -0.256984 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.947318D-01 - MO Center= 3.9D-16, 1.9D-16, 2.2D-16, r^2= 5.8D-01 + MO Center= -3.5D-17, -5.2D-17, -6.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.519733 1 Ar dxz 18 0.821908 1 Ar dyz - + 16 1.083292 1 Ar dxz 15 -0.763142 1 Ar dxy + 17 -0.597199 1 Ar dyy 14 0.479294 1 Ar dxx + 18 -0.208690 1 Ar dyz + Vector 15 Occ=0.000000D+00 E= 8.947318D-01 - MO Center= 2.5D-16, -4.5D-16, 4.7D-17, r^2= 5.8D-01 + MO Center= 2.6D-16, 3.3D-17, -8.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.488711 1 Ar dyz 16 -0.803503 1 Ar dxz - 15 -0.370915 1 Ar dxy - + 15 0.783508 1 Ar dxy 14 0.737727 1 Ar dxx + 16 -0.729614 1 Ar dxz 17 -0.603231 1 Ar dyy + Vector 16 Occ=0.000000D+00 E= 8.947318D-01 - MO Center= 8.2D-17, -1.2D-16, 3.2D-17, r^2= 5.8D-01 + MO Center= 1.4D-18, -1.0D-17, -3.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.680273 1 Ar dxy 18 0.308705 1 Ar dyz - 16 -0.198363 1 Ar dxz - + 19 0.982425 1 Ar dzz 17 -0.520473 1 Ar dyy + 14 -0.461952 1 Ar dxx 16 -0.213705 1 Ar dxz + 15 0.201038 1 Ar dxy + Vector 17 Occ=0.000000D+00 E= 8.947318D-01 - MO Center= -6.0D-17, -3.8D-17, 9.3D-17, r^2= 5.8D-01 + MO Center= 1.1D-17, 8.4D-17, -1.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.963483 1 Ar dzz 17 -0.685400 1 Ar dyy - 14 -0.278083 1 Ar dxx 15 0.181038 1 Ar dxy - + 15 1.084235 1 Ar dxy 16 1.039368 1 Ar dxz + 18 0.854898 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 8.947318D-01 - MO Center= 1.0D-16, 1.0D-16, -2.5D-17, r^2= 5.8D-01 + MO Center= -5.2D-17, -1.1D-16, 1.7D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.956709 1 Ar dxx 17 -0.726368 1 Ar dyy - 19 -0.230341 1 Ar dzz - + 18 1.486353 1 Ar dyz 15 -0.766648 1 Ar dxy + 16 -0.410107 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.175587D+00 - MO Center= -6.4D-17, 4.5D-17, 6.1D-19, r^2= 6.5D-01 + MO Center= -3.1D-17, -8.6D-17, -1.0D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.827217 1 Ar s 14 -2.024873 1 Ar dxx 17 -2.024873 1 Ar dyy 19 -2.024873 1 Ar dzz 4 0.914171 1 Ar s 2 0.679863 1 Ar s 1 -0.197541 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.26E-4 2.27E-4 2.29E-4 4.58E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.40E-2 2.50E-2 2.55E-2 2.55E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.90E-2 8.07E-2 8.20E-2 8.39E-2 8.39E-2 8.39E-2 1.68E-2 0.0 0.0 0.0 +dft:xcrho 30 47 60 1.30E-2 1.47E-2 1.80E-2 1.45E-2 1.51E-2 1.63E-2 2.71E-4 0.0 0.0 0.0 +dft:tabcd 30 47 60 2.00E-2 2.02E-2 2.10E-2 1.95E-2 2.01E-2 2.06E-2 3.44E-4 0.0 0.0 0.0 +dft:ebf 30 47 60 1.70E-2 1.95E-2 2.20E-2 1.69E-2 1.75E-2 1.85E-2 3.09E-4 0.0 0.0 0.0 +dft:excf 30 47 60 9.99E-4 1.25E-3 2.00E-3 2.87E-3 2.98E-3 3.12E-3 5.21E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 4.02E-4 4.04E-4 4.05E-4 6.75E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.93E-5 4.17E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 5.16E-4 5.17E-4 5.18E-4 1.04E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 1.81E-3 1.81E-3 1.81E-3 3.62E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.90E-2 8.07E-2 8.20E-2 8.43E-2 8.43E-2 8.43E-2 1.69E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 2.00E-3 2.75E-3 3.00E-3 1.13E-3 1.17E-3 1.18E-3 2.89E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 5.00E-3 4.90E-3 4.94E-3 4.95E-3 4.95E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 1.08D-04s - Task times cpu: 1.0s wall: 1.0s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F T T F 0.000000 1.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5216,12 +7269,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -5233,7 +7285,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5248,7 +7300,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5257,17 +7309,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -5276,190 +7323,305 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 2.3 + Time prior to 1st pass: 2.3 - Time after variat. SCF: 12.0 - Time prior to 1st pass: 12.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -525.6961107005 -5.26D+02 8.92D-03 2.88D-01 12.2 - d= 0,ls=0.0,diis 2 -525.7004196570 -4.31D-03 4.15D-03 3.25D-03 12.4 - d= 0,ls=0.0,diis 3 -525.7004976950 -7.80D-05 1.98D-03 1.32D-03 12.6 - d= 0,ls=0.0,diis 4 -525.7006633628 -1.66D-04 1.30D-04 6.14D-06 12.8 - d= 0,ls=0.0,diis 5 -525.7006642077 -8.45D-07 5.42D-08 8.33D-13 12.9 + d= 0,ls=0.0,diis 1 -525.6961106970 -5.26D+02 8.92D-03 2.88D-01 2.4 + d= 0,ls=0.0,diis 2 -525.7004196535 -4.31D-03 4.15D-03 3.25D-03 2.4 + d= 0,ls=0.0,diis 3 -525.7004976945 -7.80D-05 1.98D-03 1.32D-03 2.4 + d= 0,ls=0.0,diis 4 -525.7006633623 -1.66D-04 1.30D-04 6.14D-06 2.4 + d= 0,ls=0.0,diis 5 -525.7006642073 -8.45D-07 5.42D-08 8.33D-13 2.4 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -525.700664207693 - One electron energy = -727.697638916462 - Coulomb energy = 231.032930371132 - Exchange-Corr. energy = -29.035955662364 + Total DFT energy = -525.700664207265 + One electron energy = -727.697638913407 + Coulomb energy = 231.032930368277 + Exchange-Corr. energy = -29.035955662135 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000121426 - Total iterative time = 0.9s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.139969D+02 - MO Center= 5.7D-19, 2.8D-18, 7.7D-19, r^2= 2.8D-03 + MO Center= -4.3D-18, 1.2D-18, -3.1D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996049 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.076491D+01 - MO Center= -5.0D-17, 1.9D-17, 9.1D-17, r^2= 5.8D-02 + MO Center= 8.9D-19, 1.1D-16, 1.8D-16, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.043529 1 Ar s 1 -0.310942 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.397693D+00 - MO Center= 5.2D-17, 7.7D-18, 1.3D-17, r^2= 5.0D-02 + MO Center= -4.9D-17, -2.5D-17, -1.2D-16, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.987139 1 Ar px - + 7 0.852128 1 Ar pz 5 0.428153 1 Ar px + 6 0.283202 1 Ar py + Vector 4 Occ=2.000000D+00 E=-8.397693D+00 - MO Center= 2.2D-17, -5.1D-17, -7.1D-17, r^2= 5.0D-02 + MO Center= 2.1D-17, 2.6D-17, -3.4D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.960684 1 Ar pz 6 0.257761 1 Ar py - + 5 0.646777 1 Ar px 6 0.557604 1 Ar py + 7 -0.510292 1 Ar pz + Vector 5 Occ=2.000000D+00 E=-8.397693D+00 - MO Center= 6.9D-18, 5.0D-17, -1.4D-17, r^2= 5.0D-02 + MO Center= 3.1D-17, -7.5D-17, 1.5D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.954092 1 Ar py 7 -0.253845 1 Ar pz - + 6 0.773638 1 Ar py 5 -0.622901 1 Ar px + Vector 6 Occ=2.000000D+00 E=-8.358046D-01 - MO Center= -1.3D-16, -2.7D-16, -5.7D-17, r^2= 6.5D-01 + MO Center= 1.2D-16, -3.1D-17, -1.2D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.648929 1 Ar s 4 0.456458 1 Ar s 2 0.401678 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-3.339714D-01 - MO Center= 4.1D-16, -2.0D-17, -3.0D-17, r^2= 9.5D-01 + MO Center= 1.5D-16, -2.2D-17, -7.0D-17, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.803395 1 Ar px 11 0.342809 1 Ar px - 5 -0.316837 1 Ar px - + 10 0.718324 1 Ar pz 9 0.361002 1 Ar py + 13 0.306509 1 Ar pz 7 -0.283287 1 Ar pz + 12 0.154040 1 Ar py + Vector 8 Occ=2.000000D+00 E=-3.339714D-01 - MO Center= -4.2D-17, 3.3D-16, -1.7D-16, r^2= 9.5D-01 + MO Center= -1.1D-16, 1.3D-16, -1.0D-16, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.766794 1 Ar py 12 0.327192 1 Ar py - 6 -0.302403 1 Ar py 10 -0.244625 1 Ar pz - + 9 -0.561675 1 Ar py 8 0.526796 1 Ar px + 10 0.238499 1 Ar pz 12 -0.239667 1 Ar py + 11 0.224784 1 Ar px 6 0.221509 1 Ar py + 5 -0.207754 1 Ar px + Vector 9 Occ=2.000000D+00 E=-3.339714D-01 - MO Center= 1.2D-17, -4.6D-18, -2.8D-17, r^2= 9.5D-01 + MO Center= -6.2D-17, -7.1D-17, 6.9D-18, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.765771 1 Ar pz 13 0.326755 1 Ar pz - 7 -0.301999 1 Ar pz 9 0.247180 1 Ar py - + 8 0.607287 1 Ar px 9 0.451745 1 Ar py + 10 -0.277496 1 Ar pz 11 0.259130 1 Ar px + 5 -0.239497 1 Ar px 12 0.192760 1 Ar py + 6 -0.178156 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.229872D-01 - MO Center= -1.2D-16, 1.9D-15, -1.5D-15, r^2= 2.5D+00 + MO Center= -1.1D-16, -1.5D-17, 3.2D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.920598 1 Ar py 9 -0.814759 1 Ar py - 13 -0.777337 1 Ar pz 10 0.687968 1 Ar pz - 6 0.230016 1 Ar py 7 -0.194221 1 Ar pz - + 11 1.127932 1 Ar px 8 -0.998255 1 Ar px + 13 -0.413735 1 Ar pz 10 0.366168 1 Ar pz + 5 0.281819 1 Ar px + Vector 11 Occ=0.000000D+00 E= 4.229872D-01 - MO Center= 4.4D-17, -3.7D-16, -4.8D-16, r^2= 2.5D+00 + MO Center= -1.3D-15, -1.4D-15, -3.1D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.924438 1 Ar pz 10 -0.818157 1 Ar pz - 12 0.766291 1 Ar py 9 -0.678191 1 Ar py - 7 0.230975 1 Ar pz 6 0.191461 1 Ar py - + 13 1.007410 1 Ar pz 10 -0.891590 1 Ar pz + 12 0.511454 1 Ar py 9 -0.452653 1 Ar py + 11 0.429391 1 Ar px 8 -0.380025 1 Ar px + 7 0.251706 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 4.229872D-01 - MO Center= -6.7D-15, 8.4D-16, 1.7D-16, r^2= 2.5D+00 + MO Center= -2.4D-17, 1.4D-17, 1.5D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.196956 1 Ar px 8 -1.059344 1 Ar px - 5 0.299065 1 Ar px 12 -0.161661 1 Ar py - + 12 1.087116 1 Ar py 9 -0.962132 1 Ar py + 13 -0.524200 1 Ar pz 10 0.463933 1 Ar pz + 6 0.271621 1 Ar py + Vector 13 Occ=0.000000D+00 E= 5.294846D-01 - MO Center= 6.5D-15, -2.2D-15, 1.6D-15, r^2= 1.7D+00 + MO Center= 1.3D-15, 1.6D-15, 2.8D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.956600 1 Ar s 3 -1.332338 1 Ar s 14 -0.256578 1 Ar dxx 17 -0.256578 1 Ar dyy 19 -0.256578 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.994218D-01 - MO Center= 1.2D-16, -1.5D-16, -1.2D-17, r^2= 5.8D-01 + MO Center= 1.1D-18, -3.3D-16, 2.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.723811 1 Ar dxy 18 -0.165620 1 Ar dyz - + 17 0.911089 1 Ar dyy 19 -0.810573 1 Ar dzz + Vector 15 Occ=0.000000D+00 E= 8.994218D-01 - MO Center= -2.6D-17, 5.8D-17, 3.3D-16, r^2= 5.8D-01 + MO Center= -2.6D-17, -2.3D-17, 1.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.691272 1 Ar dxz 18 -0.260588 1 Ar dyz - + 14 0.994569 1 Ar dxx 19 -0.583322 1 Ar dzz + 17 -0.411247 1 Ar dyy + Vector 16 Occ=0.000000D+00 E= 8.994218D-01 - MO Center= 4.1D-17, 6.2D-17, 7.2D-17, r^2= 5.8D-01 + MO Center= -6.6D-17, 5.7D-17, 3.2D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.356321 1 Ar dyz 14 -0.520483 1 Ar dxx - 19 0.512102 1 Ar dzz 16 0.275939 1 Ar dxz - + 16 1.331203 1 Ar dxz 18 -1.098588 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 8.994218D-01 - MO Center= -3.9D-17, -1.8D-17, -5.6D-17, r^2= 5.8D-01 + MO Center= 1.1D-16, 1.8D-16, -1.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.899139 1 Ar dyz 19 -0.846634 1 Ar dzz - 17 0.442312 1 Ar dyy 14 0.404322 1 Ar dxx - 16 0.177022 1 Ar dxz - + 18 1.246811 1 Ar dyz 16 0.964357 1 Ar dxz + 15 -0.716054 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 8.994218D-01 - MO Center= -1.7D-17, -6.7D-17, 3.6D-17, r^2= 5.8D-01 + MO Center= 3.2D-17, 4.8D-17, -2.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.885497 1 Ar dyy 14 -0.742187 1 Ar dxx - 18 -0.506563 1 Ar dyz 16 0.178747 1 Ar dxz - + 15 1.571841 1 Ar dxy 16 0.544883 1 Ar dxz + 18 0.481659 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.182465D+00 - MO Center= -3.3D-17, -5.1D-17, -9.7D-18, r^2= 6.5D-01 + MO Center= -1.0D-17, -5.1D-17, -2.1D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.827094 1 Ar s 14 -2.024933 1 Ar dxx 17 -2.024933 1 Ar dyy 19 -2.024933 1 Ar dzz 4 0.914663 1 Ar s 2 0.681015 1 Ar s 1 -0.198099 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.27E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.40E-2 2.50E-2 2.55E-2 2.55E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.70E-2 8.10E-2 8.50E-2 8.55E-2 8.55E-2 8.55E-2 1.71E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 1.40E-2 1.50E-2 1.60E-2 1.44E-2 1.51E-2 1.57E-2 2.61E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 1.80E-2 2.05E-2 2.30E-2 1.94E-2 2.08E-2 2.23E-2 3.71E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.10E-2 1.50E-2 1.70E-2 1.68E-2 1.75E-2 1.80E-2 3.00E-4 0.0 0.0 0.0 +dft:excf 35 47 60 0.0 2.25E-3 4.00E-3 3.25E-3 3.28E-3 3.37E-3 5.61E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 4.00E-4 4.01E-4 4.02E-4 6.70E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.89E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 5.08E-4 5.09E-4 5.10E-4 1.02E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.80E-3 1.80E-3 1.80E-3 3.60E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.70E-2 8.10E-2 8.50E-2 8.59E-2 8.59E-2 8.59E-2 1.72E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 5.00E-4 1.00E-3 1.12E-3 1.16E-3 1.18E-3 2.88E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 5.00E-3 4.74E-3 4.78E-3 4.79E-3 4.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 5.38D-05s - Task times cpu: 1.0s wall: 1.0s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F T T F 0.000000 1.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5477,12 +7639,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA11 gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -5494,7 +7655,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5509,7 +7670,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5518,17 +7679,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA11 Exchange (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -5537,191 +7693,301 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 2.5 + Time prior to 1st pass: 2.5 - Time after variat. SCF: 13.0 - Time prior to 1st pass: 13.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -525.6279995589 -5.26D+02 1.28D-02 4.74D-01 13.2 - d= 0,ls=0.0,diis 2 -525.6356156783 -7.62D-03 8.01D-03 8.43D-03 13.4 - d= 0,ls=0.0,diis 3 -525.6354593496 1.56D-04 4.40D-03 7.53D-03 13.6 - d= 0,ls=0.0,diis 4 -525.6363888529 -9.30D-04 2.31D-04 2.23D-05 13.8 - d= 0,ls=0.0,diis 5 -525.6363918801 -3.03D-06 2.23D-06 1.64D-09 14.0 - d= 0,ls=0.0,diis 6 -525.6363918803 -2.35D-10 9.57D-08 3.79D-12 14.1 + d= 0,ls=0.0,diis 1 -525.6279995292 -5.26D+02 1.28D-02 4.74D-01 2.5 + d= 0,ls=0.0,diis 2 -525.6356156494 -7.62D-03 8.01D-03 8.43D-03 2.5 + d= 0,ls=0.0,diis 3 -525.6354593501 1.56D-04 4.40D-03 7.53D-03 2.5 + d= 0,ls=0.0,diis 4 -525.6363888525 -9.30D-04 2.31D-04 2.23D-05 2.5 + d= 0,ls=0.0,diis 5 -525.6363918796 -3.03D-06 2.23D-06 1.64D-09 2.6 + d= 0,ls=0.0,diis 6 -525.6363918799 -2.35D-10 9.57D-08 3.79D-12 2.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -525.636391880304 - One electron energy = -727.596571455952 - Coulomb energy = 230.919636969925 - Exchange-Corr. energy = -28.959457394276 + Total DFT energy = -525.636391879870 + One electron energy = -727.596571455904 + Coulomb energy = 230.919636970302 + Exchange-Corr. energy = -28.959457394268 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000124311 - Total iterative time = 1.1s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.140471D+02 - MO Center= -2.0D-18, -1.8D-18, 4.6D-18, r^2= 2.8D-03 + MO Center= 1.4D-18, 1.7D-18, -3.3D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.995955 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.076922D+01 - MO Center= -6.7D-17, -3.3D-17, -8.1D-17, r^2= 5.8D-02 + MO Center= -4.0D-17, 4.6D-18, 1.3D-16, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.040629 1 Ar s 1 -0.310191 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.429692D+00 - MO Center= 2.8D-17, 3.0D-17, 2.3D-17, r^2= 5.0D-02 + MO Center= -5.2D-17, -1.4D-17, 2.3D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.957870 1 Ar px 6 0.258127 1 Ar py - + 5 0.678412 1 Ar px 6 0.592148 1 Ar py + 7 0.421456 1 Ar pz + Vector 4 Occ=2.000000D+00 E=-8.429692D+00 - MO Center= -5.8D-18, 1.9D-17, 8.0D-17, r^2= 5.0D-02 + MO Center= 7.7D-18, 2.4D-17, -6.5D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.991528 1 Ar pz - + 6 0.798666 1 Ar py 5 -0.503890 1 Ar px + 7 -0.311025 1 Ar pz + Vector 5 Occ=2.000000D+00 E=-8.429692D+00 - MO Center= 1.3D-17, -2.2D-17, -4.5D-18, r^2= 5.0D-02 + MO Center= 8.5D-17, -8.7D-18, -1.0D-16, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.960048 1 Ar py 5 -0.256516 1 Ar px - + 7 0.845072 1 Ar pz 5 -0.523794 1 Ar px + Vector 6 Occ=2.000000D+00 E=-8.434213D-01 - MO Center= 1.7D-16, -1.5D-16, -1.2D-16, r^2= 6.5D-01 + MO Center= 2.9D-16, 6.5D-17, 1.8D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.676089 1 Ar s 4 0.453616 1 Ar s 2 0.407884 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-3.452326D-01 - MO Center= 1.0D-17, 3.3D-16, -7.5D-17, r^2= 9.5D-01 + MO Center= -6.9D-17, -1.5D-18, -1.2D-16, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.796820 1 Ar py 12 0.345585 1 Ar py - 6 -0.315578 1 Ar py - + 10 0.612737 1 Ar pz 9 0.514050 1 Ar py + 13 0.265747 1 Ar pz 7 -0.242672 1 Ar pz + 12 0.222946 1 Ar py 6 -0.203588 1 Ar py + Vector 8 Occ=2.000000D+00 E=-3.452326D-01 - MO Center= -8.5D-17, 6.5D-17, -1.4D-16, r^2= 9.5D-01 + MO Center= -5.1D-17, 7.8D-17, 1.2D-16, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.673308 1 Ar pz 8 0.431934 1 Ar px - 13 0.292017 1 Ar pz 7 -0.266661 1 Ar pz - 11 0.187332 1 Ar px 5 -0.171066 1 Ar px - + 9 0.615489 1 Ar py 10 -0.506109 1 Ar pz + 12 0.266940 1 Ar py 6 -0.243762 1 Ar py + 13 -0.219502 1 Ar pz 7 0.200443 1 Ar pz + Vector 9 Occ=2.000000D+00 E=-3.452326D-01 - MO Center= -1.8D-16, 2.0D-17, 1.7D-16, r^2= 9.5D-01 + MO Center= -6.8D-17, -3.9D-18, -8.0D-18, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.669776 1 Ar px 10 -0.436411 1 Ar pz - 11 0.290485 1 Ar px 5 -0.265262 1 Ar px - 13 -0.189273 1 Ar pz 7 0.172839 1 Ar pz - + 8 0.794118 1 Ar px 11 0.344413 1 Ar px + 5 -0.314508 1 Ar px + Vector 10 Occ=0.000000D+00 E= 3.686649D-01 - MO Center= 2.5D-17, -2.1D-15, -7.5D-17, r^2= 2.5D+00 + MO Center= -9.3D-17, 6.5D-17, 3.6D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.206947 1 Ar py 9 -1.071916 1 Ar py - 6 0.303812 1 Ar py - + 13 1.170002 1 Ar pz 10 -1.039104 1 Ar pz + 7 0.294512 1 Ar pz 12 0.233425 1 Ar py + 9 -0.207310 1 Ar py 11 -0.186071 1 Ar px + 8 0.165254 1 Ar px + Vector 11 Occ=0.000000D+00 E= 3.686649D-01 - MO Center= -9.7D-17, -6.9D-17, 1.7D-15, r^2= 2.5D+00 + MO Center= -9.7D-18, 2.7D-17, 2.6D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.205701 1 Ar pz 10 -1.070810 1 Ar pz - 7 0.303499 1 Ar pz - + 12 1.178981 1 Ar py 9 -1.047079 1 Ar py + 6 0.296773 1 Ar py 13 -0.248034 1 Ar pz + 10 0.220285 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 3.686649D-01 - MO Center= 3.0D-15, 4.4D-17, 8.3D-17, r^2= 2.5D+00 + MO Center= -1.5D-15, -1.7D-16, -1.7D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.205626 1 Ar px 8 -1.070743 1 Ar px - 5 0.303480 1 Ar px - + 11 1.190334 1 Ar px 8 -1.057161 1 Ar px + 5 0.299630 1 Ar px 13 0.166099 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 5.241750D-01 - MO Center= -2.8D-15, 2.0D-15, -1.6D-15, r^2= 1.7D+00 + MO Center= 1.4D-15, 2.3D-16, -1.8D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.952018 1 Ar s 3 -1.356400 1 Ar s 14 -0.242374 1 Ar dxx 17 -0.242374 1 Ar dyy 19 -0.242374 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.954598D-01 - MO Center= 5.9D-17, 1.6D-16, 1.1D-16, r^2= 5.8D-01 + MO Center= 1.7D-18, -3.0D-17, -5.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.392132 1 Ar dxy 16 0.985083 1 Ar dxz - 18 -0.283916 1 Ar dyz - + 17 0.866596 1 Ar dyy 19 -0.864378 1 Ar dzz + Vector 15 Occ=0.000000D+00 E= 8.954598D-01 - MO Center= -4.4D-17, 4.2D-17, -4.9D-17, r^2= 5.8D-01 + MO Center= 2.8D-16, 6.7D-17, 2.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.379294 1 Ar dxz 15 -1.019810 1 Ar dxy - 18 -0.231905 1 Ar dyz - + 14 0.998590 1 Ar dxx 19 -0.500750 1 Ar dzz + 17 -0.497840 1 Ar dyy + Vector 16 Occ=0.000000D+00 E= 8.954598D-01 - MO Center= 2.7D-17, 1.7D-16, 6.2D-17, r^2= 5.8D-01 + MO Center= 4.5D-17, -4.9D-16, 5.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.691958 1 Ar dyz 16 0.355297 1 Ar dxz - + 18 1.641379 1 Ar dyz 15 0.520690 1 Ar dxy + 16 -0.161441 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 8.954598D-01 - MO Center= -3.5D-16, -3.2D-17, 1.3D-17, r^2= 5.8D-01 + MO Center= 4.6D-16, 4.6D-17, -7.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.969217 1 Ar dzz 14 -0.695218 1 Ar dxx - 17 -0.273999 1 Ar dyy - + 16 1.722400 1 Ar dxz 18 0.172700 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 8.954598D-01 - MO Center= -5.2D-17, -5.6D-17, 3.1D-19, r^2= 5.8D-01 + MO Center= -1.6D-16, 1.2D-16, 6.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.959985 1 Ar dyy 14 -0.716074 1 Ar dxx - 19 -0.243911 1 Ar dzz - + 15 1.651487 1 Ar dxy 18 -0.518142 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.148319D+00 - MO Center= 7.6D-17, -7.3D-17, -2.1D-17, r^2= 6.6D-01 + MO Center= 7.9D-17, -5.9D-18, -1.3D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.813912 1 Ar s 14 -2.026683 1 Ar dxx 17 -2.026683 1 Ar dyy 19 -2.026683 1 Ar dzz 4 0.925805 1 Ar s 2 0.681707 1 Ar s 1 -0.197907 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.75E-4 2.78E-4 2.79E-4 4.65E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.42E-2 2.50E-2 2.52E-2 2.52E-2 2.52E-2 2.52E-2 0.0 0.0 0.0 +dft: xc 6 6 6 9.50E-2 9.70E-2 9.90E-2 0.10 0.10 0.10 1.69E-2 0.0 0.0 0.0 +dft:xcrho 48 57 66 1.90E-2 2.07E-2 2.20E-2 1.75E-2 1.81E-2 1.94E-2 2.93E-4 0.0 0.0 0.0 +dft:tabcd 48 57 66 2.20E-2 2.37E-2 2.50E-2 2.40E-2 2.44E-2 2.48E-2 3.76E-4 0.0 0.0 0.0 +dft:ebf 48 57 66 1.70E-2 2.02E-2 2.50E-2 1.99E-2 2.09E-2 2.24E-2 3.39E-4 0.0 0.0 0.0 +dft:excf 48 57 66 9.99E-4 1.75E-3 3.00E-3 3.74E-3 3.92E-3 4.14E-3 6.27E-5 0.0 0.0 0.0 +dft:diag 7 7 7 0.0 0.0 0.0 4.68E-4 4.69E-4 4.71E-4 6.73E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.55E-5 4.68E-5 4.89E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 0.0 1.25E-3 2.00E-3 6.20E-4 6.21E-4 6.22E-4 1.04E-4 0.0 0.0 0.0 +dft:diis 6 6 6 1.00E-3 2.25E-3 3.00E-3 2.18E-3 2.18E-3 2.18E-3 3.64E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 9.50E-2 9.70E-2 9.90E-2 0.10 0.10 0.10 1.70E-2 0.0 0.0 0.0 +dft:dgemm 49 49 49 1.00E-3 1.75E-3 2.00E-3 1.35E-3 1.39E-3 1.41E-3 2.88E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 4.00E-3 5.00E-3 4.63E-3 4.67E-3 4.68E-3 4.68E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.13 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.14 0.14 0.15 0.15 0.15 0.15 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.24D+02 + with a timing overhead of 1.30D-04s - Task times cpu: 1.2s wall: 1.2s - - + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.401500 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F T T F 0.000000 1.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5739,12 +8005,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.402 + SOGGA11-X gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -5756,7 +8022,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5771,7 +8037,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5780,18 +8046,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.40150000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X Exchange (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -5800,193 +8060,297 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 2.6 + Time prior to 1st pass: 2.6 - Time after variat. SCF: 14.2 - Time prior to 1st pass: 14.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -525.8039006363 -5.26D+02 7.31D-03 1.50D-01 14.5 - d= 0,ls=0.0,diis 2 -525.8063336777 -2.43D-03 3.23D-03 1.98D-03 14.7 - d= 0,ls=0.0,diis 3 -525.8064665837 -1.33D-04 1.21D-03 5.26D-04 14.9 - d= 0,ls=0.0,diis 4 -525.8065322854 -6.57D-05 5.54D-05 1.22D-06 15.1 - d= 0,ls=0.0,diis 5 -525.8065324312 -1.46D-07 1.31D-06 3.70D-10 15.3 + d= 0,ls=0.0,diis 1 -525.8039006360 -5.26D+02 7.31D-03 1.50D-01 2.6 + d= 0,ls=0.0,diis 2 -525.8063336773 -2.43D-03 3.23D-03 1.98D-03 2.6 + d= 0,ls=0.0,diis 3 -525.8064665833 -1.33D-04 1.21D-03 5.26D-04 2.7 + d= 0,ls=0.0,diis 4 -525.8065322850 -6.57D-05 5.54D-05 1.22D-06 2.7 + d= 0,ls=0.0,diis 5 -525.8065324309 -1.46D-07 1.31D-06 3.70D-10 2.7 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -525.806532431227 - One electron energy = -727.674364171154 - Coulomb energy = 231.015335204841 - Exchange-Corr. energy = -29.147503464914 + Total DFT energy = -525.806532430858 + One electron energy = -727.674364170962 + Coulomb energy = 231.015335205065 + Exchange-Corr. energy = -29.147503464962 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000123735 - Total iterative time = 1.0s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.158092D+02 - MO Center= 6.1D-18, -6.0D-19, -2.1D-19, r^2= 2.8D-03 + MO Center= -9.5D-19, -2.6D-19, -1.4D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996072 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.138917D+01 - MO Center= -1.5D-16, 8.7D-17, -1.9D-16, r^2= 5.7D-02 + MO Center= -1.5D-17, 1.2D-17, -1.1D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.046325 1 Ar s 1 -0.311988 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.882710D+00 - MO Center= 1.2D-17, 1.2D-17, -1.1D-17, r^2= 5.0D-02 + MO Center= 4.4D-17, 6.4D-18, -3.0D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.821257 1 Ar px 7 -0.525217 1 Ar pz - 6 0.203948 1 Ar py - + 7 0.730135 1 Ar pz 5 -0.641169 1 Ar px + 6 -0.218438 1 Ar py + Vector 4 Occ=2.000000D+00 E=-8.882710D+00 - MO Center= 9.6D-17, -1.4D-16, 9.5D-17, r^2= 5.0D-02 + MO Center= 2.5D-17, 2.0D-17, 3.1D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.661974 1 Ar py 7 -0.541308 1 Ar pz - 5 -0.510574 1 Ar px - + 5 0.761624 1 Ar px 7 0.624069 1 Ar pz + Vector 5 Occ=2.000000D+00 E=-8.882710D+00 - MO Center= 2.1D-17, 4.4D-17, 3.7D-17, r^2= 5.0D-02 + MO Center= -1.7D-17, -3.6D-18, 2.1D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.715615 1 Ar py 7 0.650417 1 Ar pz - 5 0.238247 1 Ar px - + 6 0.960114 1 Ar py 7 0.263346 1 Ar pz + Vector 6 Occ=2.000000D+00 E=-1.017759D+00 - MO Center= 4.1D-17, -1.5D-16, 1.8D-16, r^2= 6.5D-01 + MO Center= -1.3D-16, -4.9D-17, -9.4D-18, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.650405 1 Ar s 4 0.458288 1 Ar s 2 0.399000 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-4.429393D-01 - MO Center= -1.3D-17, 2.5D-16, 5.4D-18, r^2= 9.5D-01 + MO Center= 4.3D-16, 9.9D-17, 1.9D-16, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.800224 1 Ar py 12 0.345928 1 Ar py - 6 -0.313840 1 Ar py - + 9 0.699114 1 Ar py 8 0.348788 1 Ar px + 12 0.302219 1 Ar py 6 -0.274186 1 Ar py + 10 -0.186665 1 Ar pz 11 0.150777 1 Ar px + Vector 8 Occ=2.000000D+00 E=-4.429393D-01 - MO Center= 5.7D-17, -1.0D-16, 9.1D-18, r^2= 9.5D-01 + MO Center= 2.7D-17, 4.5D-17, 4.8D-18, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.785188 1 Ar px 11 0.339428 1 Ar px - 5 -0.307943 1 Ar px 10 0.154643 1 Ar pz - + 10 0.763387 1 Ar pz 13 0.330003 1 Ar pz + 7 -0.299393 1 Ar pz 9 0.239533 1 Ar py + Vector 9 Occ=2.000000D+00 E=-4.429393D-01 - MO Center= -6.5D-17, 5.6D-17, -1.2D-16, r^2= 9.5D-01 + MO Center= 1.3D-16, -2.8D-17, -1.6D-17, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.788239 1 Ar pz 13 0.340747 1 Ar pz - 7 -0.309140 1 Ar pz 8 -0.154472 1 Ar px - + 8 0.720057 1 Ar px 9 -0.314835 1 Ar py + 11 0.311273 1 Ar px 5 -0.282400 1 Ar px + 10 0.166296 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 4.711576D-01 - MO Center= -3.9D-16, 7.3D-16, -9.2D-17, r^2= 2.5D+00 + MO Center= 1.3D-17, 1.5D-15, 1.6D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.070123 1 Ar py 9 -0.949771 1 Ar py - 11 -0.558996 1 Ar px 8 0.496128 1 Ar px - 6 0.266930 1 Ar py - + 12 1.198668 1 Ar py 9 -1.063860 1 Ar py + 6 0.298995 1 Ar py + Vector 11 Occ=0.000000D+00 E= 4.711576D-01 - MO Center= -1.6D-15, -9.0D-16, 8.7D-17, r^2= 2.5D+00 + MO Center= -4.8D-16, 2.5D-17, -6.6D-18, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.069435 1 Ar px 8 -0.949160 1 Ar px - 12 0.556585 1 Ar py 9 -0.493988 1 Ar py - 5 0.266759 1 Ar px - + 11 1.202856 1 Ar px 8 -1.067576 1 Ar px + 5 0.300039 1 Ar px + Vector 12 Occ=0.000000D+00 E= 4.711576D-01 - MO Center= -8.3D-18, -2.2D-17, 2.2D-17, r^2= 2.5D+00 + MO Center= 1.1D-16, 2.9D-16, -2.2D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.205211 1 Ar pz 10 -1.069666 1 Ar pz - 7 0.300626 1 Ar pz - + 13 1.195999 1 Ar pz 10 -1.061491 1 Ar pz + 7 0.298329 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 5.940319D-01 - MO Center= 2.0D-15, 1.8D-16, -7.6D-17, r^2= 1.7D+00 + MO Center= 3.3D-16, -1.9D-15, 2.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.962353 1 Ar s 3 -1.307236 1 Ar s 14 -0.270072 1 Ar dxx 17 -0.270072 1 Ar dyy 19 -0.270072 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.021393D+00 - MO Center= 1.0D-16, -1.3D-16, 9.5D-17, r^2= 5.8D-01 + MO Center= -1.9D-17, 7.5D-18, -1.5D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.433669 1 Ar dxy 16 -0.795253 1 Ar dxz - 18 0.538643 1 Ar dyz - + 17 0.899494 1 Ar dyy 19 -0.827149 1 Ar dzz + Vector 15 Occ=0.000000D+00 E= 1.021393D+00 - MO Center= -3.7D-17, 3.1D-16, 2.6D-16, r^2= 5.8D-01 + MO Center= 6.1D-17, -1.2D-16, -1.6D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.248198 1 Ar dxz 15 0.961992 1 Ar dxy - 18 -0.718073 1 Ar dyz - + 14 0.993395 1 Ar dxx 19 -0.556773 1 Ar dzz + 17 -0.436622 1 Ar dyy + Vector 16 Occ=0.000000D+00 E= 1.021393D+00 - MO Center= 3.2D-17, 9.9D-17, -2.1D-16, r^2= 5.8D-01 + MO Center= -1.5D-16, -2.3D-17, -3.3D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.478935 1 Ar dyz 16 0.888719 1 Ar dxz - + 16 1.108482 1 Ar dxz 15 1.076038 1 Ar dxy + 18 0.767411 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 1.021393D+00 - MO Center= -2.0D-17, -1.6D-17, 4.4D-17, r^2= 5.8D-01 + MO Center= -3.6D-16, 2.3D-17, 1.7D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.981015 1 Ar dyy 14 -0.635929 1 Ar dxx - 19 -0.345086 1 Ar dzz - + 15 1.349858 1 Ar dxy 16 -0.885609 1 Ar dxz + 18 -0.624869 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 1.021393D+00 - MO Center= -2.5D-17, 1.0D-17, -1.7D-16, r^2= 5.8D-01 + MO Center= 2.4D-17, -3.3D-17, -1.7D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.937142 1 Ar dzz 14 -0.764526 1 Ar dxx - 17 -0.172615 1 Ar dyy - + 18 1.420185 1 Ar dyz 16 -0.991250 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.361613D+00 - MO Center= 1.3D-18, 1.9D-18, -6.9D-17, r^2= 6.4D-01 + MO Center= -1.3D-17, 7.6D-18, -8.8D-18, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.835445 1 Ar s 14 -2.023157 1 Ar dxx 17 -2.023157 1 Ar dyy 19 -2.023157 1 Ar dzz 4 0.901331 1 Ar s 2 0.678311 1 Ar s 1 -0.197688 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.28E-4 2.30E-4 4.59E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.60E-2 2.53E-2 2.53E-2 2.54E-2 2.54E-2 0.0 0.0 0.0 +dft: xc 5 5 5 8.10E-2 8.27E-2 8.40E-2 8.64E-2 8.64E-2 8.64E-2 1.73E-2 0.0 0.0 0.0 +dft:xcrho 30 47 70 1.30E-2 1.40E-2 1.60E-2 1.43E-2 1.51E-2 1.55E-2 2.21E-4 0.0 0.0 0.0 +dft:tabcd 30 47 70 1.70E-2 2.02E-2 2.60E-2 1.92E-2 2.01E-2 2.13E-2 3.04E-4 0.0 0.0 0.0 +dft:ebf 30 47 70 1.60E-2 1.82E-2 1.90E-2 1.69E-2 1.75E-2 1.80E-2 2.58E-4 0.0 0.0 0.0 +dft:excf 30 47 70 2.00E-3 3.50E-3 5.00E-3 3.21E-3 3.27E-3 3.35E-3 4.78E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 3.98E-4 4.00E-4 4.00E-4 6.67E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.74E-5 3.90E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 5.08E-4 5.09E-4 5.10E-4 1.02E-4 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 1.25E-3 2.00E-3 1.82E-3 1.82E-3 1.82E-3 3.64E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 8.10E-2 8.27E-2 8.40E-2 8.69E-2 8.69E-2 8.69E-2 1.74E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 5.00E-4 1.00E-3 1.15E-3 1.18E-3 1.20E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.00E-3 3.00E-3 4.56E-3 4.60E-3 4.61E-3 4.61E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 8.07D-05s - Task times cpu: 1.1s wall: 1.1s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F T T F 0.000000 1.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6004,12 +8368,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + RevPBE Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -6021,7 +8384,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6036,7 +8399,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6045,17 +8408,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 revPBE Exchange (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -6064,191 +8422,299 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 2.7 + Time prior to 1st pass: 2.7 - Time after variat. SCF: 15.4 - Time prior to 1st pass: 15.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.6685526082 -5.27D+02 6.89D-03 1.75D-01 15.5 - d= 0,ls=0.0,diis 2 -526.6715783643 -3.03D-03 2.57D-03 1.52D-03 15.7 - d= 0,ls=0.0,diis 3 -526.6716123914 -3.40D-05 1.23D-03 4.86D-04 15.9 - d= 0,ls=0.0,diis 4 -526.6716735471 -6.12D-05 1.04D-04 3.91D-06 16.0 - d= 0,ls=0.0,diis 5 -526.6716740851 -5.38D-07 2.51D-08 2.03D-13 16.2 + d= 0,ls=0.0,diis 1 -526.6685526034 -5.27D+02 6.89D-03 1.75D-01 2.7 + d= 0,ls=0.0,diis 2 -526.6715783594 -3.03D-03 2.57D-03 1.52D-03 2.8 + d= 0,ls=0.0,diis 3 -526.6716123910 -3.40D-05 1.23D-03 4.86D-04 2.8 + d= 0,ls=0.0,diis 4 -526.6716735467 -6.12D-05 1.04D-04 3.91D-06 2.8 + d= 0,ls=0.0,diis 5 -526.6716740847 -5.38D-07 2.51D-08 2.03D-13 2.8 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -526.671674085133 - One electron energy = -727.816463331950 - Coulomb energy = 231.164612351251 - Exchange-Corr. energy = -30.019823104434 + Total DFT energy = -526.671674084708 + One electron energy = -727.816463328140 + Coulomb energy = 231.164612347578 + Exchange-Corr. energy = -30.019823104146 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 18.000000120259 - - Total iterative time = 0.9s + Numeric. integr. density = 18.000000120260 + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.142093D+02 - MO Center= -9.3D-19, -3.1D-18, -2.0D-19, r^2= 2.8D-03 + MO Center= -1.4D-18, 3.3D-19, -1.3D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996296 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.079319D+01 - MO Center= -6.2D-17, 6.0D-17, -1.7D-16, r^2= 5.8D-02 + MO Center= -4.4D-18, 1.0D-17, -6.8D-18, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.045151 1 Ar s 1 -0.310935 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.410499D+00 - MO Center= 1.9D-17, 9.7D-18, 2.9D-17, r^2= 5.0D-02 + MO Center= -1.5D-17, 8.3D-18, 1.1D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.729936 1 Ar px 6 0.494593 1 Ar py - 7 0.461548 1 Ar pz - + 5 0.814513 1 Ar px 7 0.571859 1 Ar pz + Vector 4 Occ=2.000000D+00 E=-8.410499D+00 - MO Center= 2.4D-17, -3.9D-17, -4.5D-18, r^2= 5.0D-02 + MO Center= -2.4D-18, 1.4D-17, -3.6D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.771446 1 Ar py 5 -0.612505 1 Ar px - + 6 0.838608 1 Ar py 7 -0.438455 1 Ar pz + 5 0.308138 1 Ar px + Vector 5 Occ=2.000000D+00 E=-8.410499D+00 - MO Center= -2.0D-17, -2.8D-17, 8.0D-17, r^2= 5.0D-02 + MO Center= -2.9D-17, 3.6D-17, -1.6D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.870210 1 Ar pz 6 -0.388205 1 Ar py - 5 -0.287204 1 Ar px - + 7 0.686432 1 Ar pz 6 0.535902 1 Ar py + 5 -0.481741 1 Ar px + Vector 6 Occ=2.000000D+00 E=-8.410858D-01 - MO Center= 1.6D-16, -1.9D-16, 2.5D-16, r^2= 6.5D-01 + MO Center= -5.2D-17, -9.6D-17, -5.1D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.647930 1 Ar s 4 0.451909 1 Ar s 2 0.399705 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-3.367705D-01 - MO Center= 1.3D-17, 1.7D-16, 4.6D-18, r^2= 9.4D-01 + MO Center= 4.7D-17, 4.7D-18, 1.1D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.721232 1 Ar py 8 0.342639 1 Ar px - 12 0.305718 1 Ar py 6 -0.283655 1 Ar py - + 10 0.806784 1 Ar pz 13 0.341982 1 Ar pz + 7 -0.317301 1 Ar pz + Vector 8 Occ=2.000000D+00 E=-3.367705D-01 - MO Center= -1.1D-16, 8.1D-17, -3.3D-17, r^2= 9.4D-01 + MO Center= 6.5D-17, 9.5D-17, 3.3D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.729045 1 Ar px 9 -0.326292 1 Ar py - 11 0.309030 1 Ar px 5 -0.286727 1 Ar px - + 9 0.738329 1 Ar py 8 0.325842 1 Ar px + 12 0.312965 1 Ar py 6 -0.290379 1 Ar py + Vector 9 Occ=2.000000D+00 E=-3.367705D-01 - MO Center= -1.6D-18, -5.0D-17, -9.8D-17, r^2= 9.4D-01 + MO Center= 8.8D-17, -4.8D-17, -9.6D-18, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.789498 1 Ar pz 13 0.334655 1 Ar pz - 7 -0.310503 1 Ar pz 9 0.160002 1 Ar py - + 8 0.738325 1 Ar px 9 -0.326674 1 Ar py + 11 0.312963 1 Ar px 5 -0.290377 1 Ar px + Vector 10 Occ=0.000000D+00 E= 4.217963D-01 - MO Center= -1.4D-15, 2.2D-15, -1.3D-17, r^2= 2.5D+00 + MO Center= 7.3D-18, 7.7D-18, 5.4D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.007442 1 Ar py 9 -0.890363 1 Ar py - 11 -0.668540 1 Ar px 8 0.590846 1 Ar px - 6 0.250749 1 Ar py 5 -0.166398 1 Ar px - + 13 1.192300 1 Ar pz 10 -1.053738 1 Ar pz + 7 0.296760 1 Ar pz 12 -0.193107 1 Ar py + 9 0.170665 1 Ar py + Vector 11 Occ=0.000000D+00 E= 4.217963D-01 - MO Center= 1.9D-15, 1.3D-15, 2.3D-17, r^2= 2.5D+00 + MO Center= -8.5D-17, 9.5D-16, 1.3D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.007426 1 Ar px 8 -0.890349 1 Ar px - 12 0.668355 1 Ar py 9 -0.590682 1 Ar py - 5 0.250745 1 Ar px 6 0.166351 1 Ar py - + 12 1.190070 1 Ar py 9 -1.051767 1 Ar py + 6 0.296205 1 Ar py 13 0.187992 1 Ar pz + 10 -0.166145 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 4.217963D-01 - MO Center= 2.3D-17, 2.2D-17, 1.3D-15, r^2= 2.5D+00 + MO Center= -2.2D-15, -2.4D-16, -1.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.208933 1 Ar pz 10 -1.068438 1 Ar pz - 7 0.300900 1 Ar pz - + 11 1.203540 1 Ar px 8 -1.063672 1 Ar px + 5 0.299557 1 Ar px + Vector 13 Occ=0.000000D+00 E= 5.300392D-01 - MO Center= -5.3D-16, -3.4D-15, -1.2D-15, r^2= 1.7D+00 + MO Center= 2.2D-15, -6.0D-16, -8.7D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.957882 1 Ar s 3 -1.329352 1 Ar s 14 -0.257506 1 Ar dxx 17 -0.257506 1 Ar dyy 19 -0.257506 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.947469D-01 - MO Center= -1.6D-17, -8.9D-17, -5.0D-17, r^2= 5.8D-01 + MO Center= 6.5D-17, -9.2D-17, -2.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.698670 1 Ar dyz 15 0.257970 1 Ar dxy - 16 0.200615 1 Ar dxz - + 19 0.962263 1 Ar dzz 17 -0.710326 1 Ar dyy + 14 -0.251937 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 8.947469D-01 - MO Center= 2.6D-17, 6.3D-17, 5.8D-17, r^2= 5.8D-01 + MO Center= 9.4D-17, -9.3D-17, 7.6D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.301592 1 Ar dxy 16 1.092250 1 Ar dxz - 18 -0.323831 1 Ar dyz - + 14 0.963460 1 Ar dxx 17 -0.698679 1 Ar dyy + 19 -0.264781 1 Ar dzz 16 -0.153454 1 Ar dxz + Vector 16 Occ=0.000000D+00 E= 8.947469D-01 - MO Center= -2.0D-17, -1.8D-16, 2.2D-16, r^2= 5.8D-01 + MO Center= 9.2D-18, 5.0D-17, -1.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.327503 1 Ar dxz 15 -1.111756 1 Ar dxy - + 15 1.643732 1 Ar dxy 16 -0.526211 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 8.947469D-01 - MO Center= 8.0D-17, -3.5D-18, -1.3D-16, r^2= 5.8D-01 + MO Center= -3.0D-17, -4.4D-17, 1.4D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.901823 1 Ar dzz 14 0.821519 1 Ar dxx - + 18 1.242208 1 Ar dyz 16 1.125071 1 Ar dxz + 15 0.431738 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 8.947469D-01 - MO Center= -6.7D-17, -1.1D-16, 7.8D-17, r^2= 5.8D-01 + MO Center= 1.6D-17, 1.3D-17, -3.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.995801 1 Ar dyy 14 -0.566162 1 Ar dxx - 19 -0.429639 1 Ar dzz - + 16 1.197268 1 Ar dxz 18 -1.201726 1 Ar dyz + 15 0.316624 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.183462D+00 - MO Center= 4.2D-17, -6.6D-17, -1.5D-17, r^2= 6.5D-01 + MO Center= -7.2D-17, -4.9D-17, -1.1D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.828283 1 Ar s 14 -2.024797 1 Ar dxx 17 -2.024797 1 Ar dyy 19 -2.024797 1 Ar dzz 4 0.914177 1 Ar s 2 0.679713 1 Ar s 1 -0.197453 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.28E-4 2.31E-4 2.32E-4 4.64E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.45E-2 2.50E-2 2.52E-2 2.52E-2 2.52E-2 2.52E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.80E-2 7.90E-2 8.00E-2 8.32E-2 8.32E-2 8.32E-2 1.66E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 1.50E-2 1.62E-2 1.90E-2 1.44E-2 1.52E-2 1.57E-2 2.61E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 2.10E-2 2.15E-2 2.20E-2 1.90E-2 2.02E-2 2.13E-2 3.54E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.40E-2 1.62E-2 1.90E-2 1.71E-2 1.75E-2 1.81E-2 3.02E-4 0.0 0.0 0.0 +dft:excf 35 47 60 1.00E-3 2.00E-3 3.00E-3 2.61E-3 2.64E-3 2.68E-3 4.46E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 4.01E-4 4.02E-4 4.03E-4 6.72E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 3.93E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 5.10E-4 5.10E-4 5.12E-4 1.02E-4 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 2.50E-3 3.00E-3 1.81E-3 1.81E-3 1.81E-3 3.62E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.80E-2 7.90E-2 8.00E-2 8.37E-2 8.37E-2 8.37E-2 1.67E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 0.0 0.0 1.12E-3 1.16E-3 1.17E-3 2.86E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 3.00E-3 5.00E-3 4.64E-3 4.68E-3 4.69E-3 4.69E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 1.08D-04s - Task times cpu: 1.0s wall: 1.0s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F T T F 0.000000 1.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6266,12 +8732,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + RPBE Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -6283,7 +8748,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6298,7 +8763,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6307,17 +8772,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 RPBE Exchange (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -6326,196 +8786,300 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 2.9 + Time prior to 1st pass: 2.9 - Time after variat. SCF: 16.3 - Time prior to 1st pass: 16.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.7083968717 -5.27D+02 6.91D-03 1.65D-01 16.5 - d= 0,ls=0.0,diis 2 -526.7112783916 -2.88D-03 2.81D-03 1.66D-03 16.7 - d= 0,ls=0.0,diis 3 -526.7113164673 -3.81D-05 1.34D-03 5.92D-04 16.8 - d= 0,ls=0.0,diis 4 -526.7113914986 -7.50D-05 9.78D-05 3.49D-06 17.0 - d= 0,ls=0.0,diis 5 -526.7113919806 -4.82D-07 2.42D-08 2.13D-13 17.2 + d= 0,ls=0.0,diis 1 -526.7083968677 -5.27D+02 6.91D-03 1.65D-01 2.9 + d= 0,ls=0.0,diis 2 -526.7112783876 -2.88D-03 2.81D-03 1.66D-03 2.9 + d= 0,ls=0.0,diis 3 -526.7113164668 -3.81D-05 1.34D-03 5.92D-04 2.9 + d= 0,ls=0.0,diis 4 -526.7113914982 -7.50D-05 9.78D-05 3.49D-06 2.9 + d= 0,ls=0.0,diis 5 -526.7113919802 -4.82D-07 2.42D-08 2.12D-13 2.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -526.711391980603 - One electron energy = -727.806818924856 - Coulomb energy = 231.154742616397 - Exchange-Corr. energy = -30.059315672144 + Total DFT energy = -526.711391980177 + One electron energy = -727.806818921847 + Coulomb energy = 231.154742613588 + Exchange-Corr. energy = -30.059315671918 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000120564 - Total iterative time = 0.9s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.142169D+02 - MO Center= 1.3D-18, -3.7D-18, -6.5D-19, r^2= 2.8D-03 + MO Center= -1.9D-19, -1.2D-19, -3.0D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996312 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.079528D+01 - MO Center= -1.0D-16, 8.3D-18, -2.5D-19, r^2= 5.8D-02 + MO Center= 3.0D-17, 6.1D-18, 4.8D-17, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.045365 1 Ar s 1 -0.310971 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.410429D+00 - MO Center= 3.1D-17, 9.1D-18, -5.1D-18, r^2= 5.0D-02 + MO Center= 2.4D-17, -1.2D-17, -3.6D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.951080 1 Ar pz 6 -0.273262 1 Ar py - + 7 0.915727 1 Ar pz 5 -0.389681 1 Ar px + Vector 4 Occ=2.000000D+00 E=-8.410429D+00 - MO Center= 2.1D-17, 3.2D-17, -6.2D-18, r^2= 5.0D-02 + MO Center= -1.4D-18, 2.2D-17, -2.1D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.802644 1 Ar py 5 0.513177 1 Ar px - 7 0.288024 1 Ar pz - + 5 0.696627 1 Ar px 6 0.642199 1 Ar py + 7 0.304691 1 Ar pz + Vector 5 Occ=2.000000D+00 E=-8.410429D+00 - MO Center= 6.3D-17, -4.8D-17, -3.0D-17, r^2= 5.0D-02 + MO Center= -1.1D-17, 5.0D-17, -1.0D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.846094 1 Ar px 6 -0.521187 1 Ar py - + 6 0.760255 1 Ar py 5 -0.594479 1 Ar px + 7 -0.243214 1 Ar pz + Vector 6 Occ=2.000000D+00 E=-8.414813D-01 - MO Center= 3.0D-17, 7.4D-17, -4.9D-17, r^2= 6.5D-01 + MO Center= -1.1D-16, -8.6D-17, 6.6D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.647019 1 Ar s 4 0.450841 1 Ar s 2 0.399281 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-3.368784D-01 - MO Center= 4.4D-17, -2.6D-17, 3.4D-17, r^2= 9.4D-01 + MO Center= -9.0D-17, -6.4D-17, -2.1D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.726827 1 Ar py 10 -0.336945 1 Ar pz - 12 0.308629 1 Ar py 6 -0.285824 1 Ar py - + 10 0.791270 1 Ar pz 13 0.335993 1 Ar pz + 7 -0.311165 1 Ar pz + Vector 8 Occ=2.000000D+00 E=-3.368784D-01 - MO Center= 3.3D-18, -5.1D-17, -3.1D-17, r^2= 9.4D-01 + MO Center= 9.4D-18, -6.2D-17, -1.2D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.682653 1 Ar pz 9 0.350590 1 Ar py - 13 0.289871 1 Ar pz 7 -0.268452 1 Ar pz - 8 0.250388 1 Ar px - + 9 0.785592 1 Ar py 12 0.333582 1 Ar py + 6 -0.308932 1 Ar py + Vector 9 Occ=2.000000D+00 E=-3.368784D-01 - MO Center= -5.7D-17, -1.6D-16, 3.1D-17, r^2= 9.4D-01 + MO Center= 3.5D-17, 4.4D-18, -7.4D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.760997 1 Ar px 11 0.323138 1 Ar px - 5 -0.299261 1 Ar px 10 -0.268468 1 Ar pz - + 8 0.794571 1 Ar px 11 0.337395 1 Ar px + 5 -0.312464 1 Ar px + Vector 10 Occ=0.000000D+00 E= 4.200291D-01 - MO Center= 4.7D-16, -5.9D-17, -2.3D-15, r^2= 2.5D+00 + MO Center= 3.3D-16, 3.3D-16, 3.9D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.168609 1 Ar pz 10 -1.033188 1 Ar pz - 11 -0.305784 1 Ar px 7 0.290938 1 Ar pz - 8 0.270349 1 Ar px - + 11 0.923966 1 Ar px 8 -0.816895 1 Ar px + 12 0.770810 1 Ar py 9 -0.681487 1 Ar py + 5 0.230031 1 Ar px 6 0.191901 1 Ar py + Vector 11 Occ=0.000000D+00 E= 4.200291D-01 - MO Center= 2.1D-15, -4.5D-16, 5.7D-16, r^2= 2.5D+00 + MO Center= -1.1D-15, 1.7D-15, -6.9D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.147347 1 Ar px 8 -1.014390 1 Ar px - 13 0.309760 1 Ar pz 5 0.285644 1 Ar px - 10 -0.273865 1 Ar pz 12 -0.222069 1 Ar py - 9 0.196335 1 Ar py - + 12 0.917580 1 Ar py 9 -0.811249 1 Ar py + 11 -0.727108 1 Ar px 8 0.642849 1 Ar px + 13 -0.301717 1 Ar pz 10 0.266754 1 Ar pz + 6 0.228441 1 Ar py 5 -0.181021 1 Ar px + Vector 12 Occ=0.000000D+00 E= 4.200291D-01 - MO Center= 1.8D-16, 8.6D-16, 4.5D-18, r^2= 2.5D+00 + MO Center= -4.2D-16, 1.9D-16, 1.7D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.187365 1 Ar py 9 -1.049771 1 Ar py - 6 0.295607 1 Ar py 11 0.227513 1 Ar px - 8 -0.201148 1 Ar px - + 13 1.164829 1 Ar pz 10 -1.029847 1 Ar pz + 7 0.289997 1 Ar pz 11 -0.281555 1 Ar px + 8 0.248928 1 Ar px 12 0.159908 1 Ar py + Vector 13 Occ=0.000000D+00 E= 5.314801D-01 - MO Center= -3.1D-15, -3.4D-16, 1.7D-15, r^2= 1.7D+00 + MO Center= 1.5D-15, -2.3D-15, -1.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.958109 1 Ar s 3 -1.328866 1 Ar s 14 -0.257633 1 Ar dxx 17 -0.257633 1 Ar dyy 19 -0.257633 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.940428D-01 - MO Center= 5.2D-17, -4.4D-17, -8.0D-17, r^2= 5.8D-01 + MO Center= 2.2D-16, -4.4D-17, 9.4D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -1.076704 1 Ar dyz 16 1.041349 1 Ar dxz - 19 -0.448939 1 Ar dzz 15 -0.389411 1 Ar dxy - 17 0.226754 1 Ar dyy 14 0.222185 1 Ar dxx - + 14 0.981819 1 Ar dxx 19 -0.619209 1 Ar dzz + 17 -0.362610 1 Ar dyy 18 0.187421 1 Ar dyz + Vector 15 Occ=0.000000D+00 E= 8.940428D-01 - MO Center= 9.7D-18, -4.5D-18, 1.7D-16, r^2= 5.8D-01 + MO Center= -1.8D-17, 2.7D-17, 1.8D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.212572 1 Ar dxz 18 0.732780 1 Ar dyz - 15 -0.492353 1 Ar dxy 19 0.494529 1 Ar dzz - 14 -0.311717 1 Ar dxx 17 -0.182812 1 Ar dyy - + 17 0.892344 1 Ar dyy 19 -0.775976 1 Ar dzz + 18 -0.391699 1 Ar dyz + Vector 16 Occ=0.000000D+00 E= 8.940428D-01 - MO Center= 9.8D-17, -1.1D-16, -4.2D-17, r^2= 5.8D-01 + MO Center= 7.8D-17, -8.9D-18, 1.8D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.608586 1 Ar dxy 16 0.637194 1 Ar dxz - + 18 1.474901 1 Ar dyz 16 -0.612213 1 Ar dxz + 15 0.486087 1 Ar dxy 17 0.266144 1 Ar dyy + Vector 17 Occ=0.000000D+00 E= 8.940428D-01 - MO Center= 2.1D-16, -3.4D-17, -1.2D-17, r^2= 5.8D-01 + MO Center= -2.7D-17, 1.5D-16, 3.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.003679 1 Ar dyz 14 0.753836 1 Ar dxx - 19 -0.618935 1 Ar dzz 16 0.194019 1 Ar dxz - + 15 1.657896 1 Ar dxy 18 -0.487636 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 8.940428D-01 - MO Center= -6.3D-17, -3.2D-16, -4.6D-17, r^2= 5.8D-01 + MO Center= 2.3D-16, 8.9D-17, 3.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.946191 1 Ar dyy 18 0.543809 1 Ar dyz - 14 -0.532954 1 Ar dxx 19 -0.413237 1 Ar dzz - + 16 1.610163 1 Ar dxz 18 0.631130 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.185191D+00 - MO Center= 7.9D-17, 1.8D-17, 8.0D-18, r^2= 6.5D-01 + MO Center= -5.8D-17, -9.2D-18, 4.4D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.828602 1 Ar s 14 -2.024777 1 Ar dxx 17 -2.024777 1 Ar dyy 19 -2.024777 1 Ar dzz 4 0.914219 1 Ar s 2 0.679636 1 Ar s 1 -0.197410 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.33E-4 2.34E-4 2.36E-4 4.72E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.50E-2 2.52E-2 2.52E-2 2.52E-2 2.52E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.90E-2 8.05E-2 8.30E-2 8.42E-2 8.42E-2 8.42E-2 1.68E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 1.40E-2 1.55E-2 1.80E-2 1.49E-2 1.51E-2 1.56E-2 2.84E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 1.70E-2 2.05E-2 2.20E-2 1.94E-2 2.03E-2 2.15E-2 3.90E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.40E-2 1.60E-2 1.80E-2 1.71E-2 1.75E-2 1.80E-2 3.28E-4 0.0 0.0 0.0 +dft:excf 40 47 55 2.00E-3 3.50E-3 5.00E-3 3.31E-3 3.46E-3 3.59E-3 6.53E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 4.01E-4 4.01E-4 4.01E-4 6.68E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 3.95E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 5.13E-4 5.14E-4 5.15E-4 1.03E-4 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 1.80E-3 1.80E-3 1.80E-3 3.60E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 8.00E-2 8.15E-2 8.40E-2 8.47E-2 8.47E-2 8.47E-2 1.69E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 0.0 0.0 1.12E-3 1.16E-3 1.18E-3 2.87E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 3.75E-3 5.00E-3 4.64E-3 4.67E-3 4.69E-3 4.69E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 1.08D-04s - Task times cpu: 1.0s wall: 1.0s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F T T F 0.000000 1.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6533,12 +9097,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PKZB metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -6550,7 +9113,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6565,7 +9128,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6574,17 +9137,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PKZB Exchange (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -6593,189 +9151,304 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 3.0 + Time prior to 1st pass: 3.0 - Time after variat. SCF: 17.3 - Time prior to 1st pass: 17.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.2002639385 -5.26D+02 6.90D-03 1.43D-01 17.5 - d= 0,ls=0.0,diis 2 -526.2025142786 -2.25D-03 2.80D-03 1.66D-03 17.7 - d= 0,ls=0.0,diis 3 -526.2025675087 -5.32D-05 1.25D-03 5.28D-04 17.9 - d= 0,ls=0.0,diis 4 -526.2026348918 -6.74D-05 7.08D-05 1.82D-06 18.1 - d= 0,ls=0.0,diis 5 -526.2026351435 -2.52D-07 1.23D-07 5.53D-12 18.3 + d= 0,ls=0.0,diis 1 -526.2002639345 -5.26D+02 6.90D-03 1.43D-01 3.0 + d= 0,ls=0.0,diis 2 -526.2025142746 -2.25D-03 2.80D-03 1.66D-03 3.0 + d= 0,ls=0.0,diis 3 -526.2025675083 -5.32D-05 1.25D-03 5.28D-04 3.0 + d= 0,ls=0.0,diis 4 -526.2026348914 -6.74D-05 7.08D-05 1.82D-06 3.1 + d= 0,ls=0.0,diis 5 -526.2026351431 -2.52D-07 1.23D-07 5.53D-12 3.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -526.202635143504 - One electron energy = -727.793922584772 - Coulomb energy = 231.142596614139 - Exchange-Corr. energy = -29.551309172871 + Total DFT energy = -526.202635143081 + One electron energy = -727.793922581679 + Coulomb energy = 231.142596611241 + Exchange-Corr. energy = -29.551309172643 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000119787 - Total iterative time = 1.0s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.141441D+02 - MO Center= -1.1D-18, 1.9D-18, 2.1D-18, r^2= 2.8D-03 + MO Center= 9.4D-19, -4.9D-19, -1.4D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996255 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.080001D+01 - MO Center= 1.8D-17, 3.5D-18, -5.8D-17, r^2= 5.7D-02 + MO Center= 2.5D-17, 3.4D-17, 6.0D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.046345 1 Ar s 1 -0.311433 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.392244D+00 - MO Center= 1.0D-17, 6.3D-18, 9.9D-18, r^2= 5.0D-02 + MO Center= -1.3D-17, -2.4D-17, -3.9D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.891869 1 Ar px 7 0.370618 1 Ar pz - 6 0.240520 1 Ar py - + 7 0.704840 1 Ar pz 5 0.576820 1 Ar px + 6 0.401393 1 Ar py + Vector 4 Occ=2.000000D+00 E=-8.392244D+00 - MO Center= 1.4D-17, -4.2D-17, -6.1D-18, r^2= 5.0D-02 + MO Center= 3.8D-18, -1.3D-17, -2.9D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.896802 1 Ar py 7 -0.426884 1 Ar pz - + 5 0.717679 1 Ar px 7 -0.673007 1 Ar pz + 6 0.150452 1 Ar py + Vector 5 Occ=2.000000D+00 E=-8.392244D+00 - MO Center= 9.0D-18, -7.3D-18, 8.3D-18, r^2= 5.0D-02 + MO Center= -8.6D-18, -1.7D-17, 1.9D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.819176 1 Ar pz 5 -0.437096 1 Ar px - 6 0.358517 1 Ar py - + 6 0.898268 1 Ar py 5 -0.377958 1 Ar px + 7 -0.202236 1 Ar pz + Vector 6 Occ=2.000000D+00 E=-8.442300D-01 - MO Center= 2.4D-16, -9.8D-17, 2.0D-16, r^2= 6.5D-01 + MO Center= -7.8D-17, -9.6D-17, 8.6D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.632181 1 Ar s 4 0.453981 1 Ar s 2 0.396409 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-3.348404D-01 - MO Center= 1.2D-16, 3.6D-16, -5.1D-17, r^2= 9.4D-01 + MO Center= 1.1D-17, 3.1D-17, -2.3D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.786552 1 Ar py 12 0.332497 1 Ar py - 6 -0.309159 1 Ar py 8 0.185754 1 Ar px - + 10 0.761482 1 Ar pz 13 0.321900 1 Ar pz + 7 -0.299305 1 Ar pz 9 -0.251981 1 Ar py + Vector 8 Occ=2.000000D+00 E=-3.348404D-01 - MO Center= -2.6D-16, 1.1D-16, 1.1D-16, r^2= 9.4D-01 + MO Center= 1.0D-17, -1.1D-16, 3.8D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.784603 1 Ar px 11 0.331673 1 Ar px - 5 -0.308393 1 Ar px 9 -0.184786 1 Ar py - + 9 0.730879 1 Ar py 12 0.308963 1 Ar py + 6 -0.287276 1 Ar py 10 0.269887 1 Ar pz + 8 0.214924 1 Ar px + Vector 9 Occ=2.000000D+00 E=-3.348404D-01 - MO Center= -7.9D-17, -1.0D-16, -1.2D-16, r^2= 9.4D-01 + MO Center= -2.6D-17, -6.3D-17, -2.1D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.806040 1 Ar pz 13 0.340735 1 Ar pz - 7 -0.316819 1 Ar pz - + 8 0.772760 1 Ar px 11 0.326667 1 Ar px + 5 -0.303738 1 Ar px 9 -0.235662 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.471009D-01 - MO Center= -1.0D-15, -5.7D-15, 1.7D-16, r^2= 2.5D+00 + MO Center= -7.2D-16, 1.1D-16, -2.5D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.189617 1 Ar py 9 -1.050756 1 Ar py - 6 0.295699 1 Ar py 11 0.213845 1 Ar px - 8 -0.188884 1 Ar px - + 13 1.171807 1 Ar pz 10 -1.035025 1 Ar pz + 11 0.296257 1 Ar px 7 0.291272 1 Ar pz + 8 -0.261676 1 Ar px + Vector 11 Occ=0.000000D+00 E= 4.471009D-01 - MO Center= -1.8D-16, 4.7D-17, 3.1D-18, r^2= 2.5D+00 + MO Center= 3.1D-16, 1.0D-16, -5.3D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.188941 1 Ar px 8 -1.050159 1 Ar px - 5 0.295531 1 Ar px 12 -0.215353 1 Ar py - 9 0.190215 1 Ar py - + 11 1.129522 1 Ar px 8 -0.997675 1 Ar px + 12 0.333636 1 Ar py 9 -0.294692 1 Ar py + 5 0.280761 1 Ar px 13 -0.274413 1 Ar pz + 10 0.242381 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 4.471009D-01 - MO Center= -1.4D-16, -9.4D-17, -3.8D-15, r^2= 2.5D+00 + MO Center= 3.1D-16, -1.1D-15, -5.1D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.207660 1 Ar pz 10 -1.066693 1 Ar pz - 7 0.300184 1 Ar pz - + 12 1.161717 1 Ar py 9 -1.026113 1 Ar py + 11 -0.314399 1 Ar px 6 0.288764 1 Ar py + 8 0.277700 1 Ar px + Vector 13 Occ=0.000000D+00 E= 5.540438D-01 - MO Center= 1.2D-15, 5.6D-15, 3.6D-15, r^2= 1.7D+00 + MO Center= 6.8D-18, 1.0D-15, 2.6D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.955850 1 Ar s 3 -1.334630 1 Ar s 14 -0.255605 1 Ar dxx 17 -0.255605 1 Ar dyy 19 -0.255605 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.032926D-01 - MO Center= -2.9D-18, -4.4D-17, -6.8D-17, r^2= 5.8D-01 + MO Center= 1.5D-16, 1.0D-16, -1.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.716437 1 Ar dyz 16 0.167637 1 Ar dxz - + 15 1.051015 1 Ar dxy 16 1.022444 1 Ar dxz + 18 0.917141 1 Ar dyz + Vector 15 Occ=0.000000D+00 E= 9.032926D-01 - MO Center= -3.4D-16, 2.5D-17, 1.0D-16, r^2= 5.8D-01 + MO Center= -7.5D-18, -7.9D-17, 3.0D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.719250 1 Ar dxz 18 -0.169012 1 Ar dyz - + 17 0.947817 1 Ar dyy 19 -0.742656 1 Ar dzz + 14 -0.205162 1 Ar dxx + Vector 16 Occ=0.000000D+00 E= 9.032926D-01 - MO Center= -4.7D-17, 7.8D-17, 8.8D-18, r^2= 5.8D-01 + MO Center= 9.1D-17, -7.8D-18, 1.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.726007 1 Ar dxy - + 14 0.974446 1 Ar dxx 19 -0.668243 1 Ar dzz + 17 -0.306203 1 Ar dyy + Vector 17 Occ=0.000000D+00 E= 9.032926D-01 - MO Center= -5.6D-17, -4.8D-17, -8.2D-17, r^2= 5.8D-01 + MO Center= 1.1D-17, 4.6D-18, -2.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.996726 1 Ar dzz 14 -0.517996 1 Ar dxx - 17 -0.478730 1 Ar dyy - + 15 1.356977 1 Ar dxy 16 -0.934209 1 Ar dxz + 18 -0.520762 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 9.032926D-01 - MO Center= 5.8D-17, -9.7D-17, -6.5D-18, r^2= 5.8D-01 + MO Center= 7.5D-17, -7.0D-17, -1.7D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.873706 1 Ar dyy 14 0.854206 1 Ar dxx - + 18 1.371738 1 Ar dyz 16 -1.036039 1 Ar dxz + 15 -0.179277 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.243357D+00 - MO Center= 3.3D-17, -1.6D-16, -6.6D-18, r^2= 6.5D-01 + MO Center= 1.8D-17, -2.4D-17, 6.2D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.829052 1 Ar s 14 -2.025003 1 Ar dxx 17 -2.025003 1 Ar dyy 19 -2.025003 1 Ar dzz 4 0.917494 1 Ar s 2 0.679799 1 Ar s 1 -0.197368 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 1.00E-3 2.00E-3 2.41E-4 2.43E-4 2.44E-4 4.88E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.42E-2 2.50E-2 2.54E-2 2.54E-2 2.54E-2 2.54E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.10 0.11 0.11 0.11 0.11 0.11 2.19E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 3.60E-2 3.77E-2 3.90E-2 3.43E-2 3.51E-2 3.68E-2 6.69E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 1.80E-2 2.12E-2 2.40E-2 2.18E-2 2.26E-2 2.37E-2 4.31E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.30E-2 1.40E-2 1.70E-2 1.69E-2 1.75E-2 1.83E-2 3.34E-4 0.0 0.0 0.0 +dft:excf 40 47 55 1.00E-3 4.25E-3 7.00E-3 4.54E-3 4.81E-3 5.08E-3 9.24E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 4.03E-4 4.03E-4 4.04E-4 6.73E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.89E-5 3.97E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 5.10E-4 5.12E-4 5.14E-4 1.03E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 1.82E-3 1.82E-3 1.82E-3 3.63E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.10 0.11 0.11 0.11 0.11 0.11 2.20E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 7.49E-4 1.00E-3 1.13E-3 1.17E-3 1.18E-3 2.88E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.25E-3 5.00E-3 4.72E-3 4.76E-3 4.77E-3 4.77E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.14 0.14 0.14 0.15 0.15 0.15 0.15 0.0 0.0 0.0 +dft:total 1 1 1 0.14 0.15 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 1.34D-04s - Task times cpu: 1.1s wall: 1.1s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 1.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6793,12 +9466,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + TPSS metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -6810,7 +9482,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6825,7 +9497,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6834,17 +9506,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 TPSS Exchange (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -6853,189 +9520,303 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 3.1 + Time prior to 1st pass: 3.1 - Time after variat. SCF: 18.4 - Time prior to 1st pass: 18.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.7752133909 -5.27D+02 5.76D-03 1.25D-01 18.7 - d= 0,ls=0.0,diis 2 -526.7776331975 -2.42D-03 2.12D-03 1.12D-03 18.9 - d= 0,ls=0.0,diis 3 -526.7776635364 -3.03D-05 9.65D-04 3.01D-04 19.1 - d= 0,ls=0.0,diis 4 -526.7777014023 -3.79D-05 7.93D-05 2.30D-06 19.3 - d= 0,ls=0.0,diis 5 -526.7777017139 -3.12D-07 1.76D-08 1.64D-13 19.5 + d= 0,ls=0.0,diis 1 -526.7752133869 -5.27D+02 5.76D-03 1.25D-01 3.2 + d= 0,ls=0.0,diis 2 -526.7776331935 -2.42D-03 2.12D-03 1.12D-03 3.2 + d= 0,ls=0.0,diis 3 -526.7776635359 -3.03D-05 9.65D-04 3.01D-04 3.2 + d= 0,ls=0.0,diis 4 -526.7777014019 -3.79D-05 7.93D-05 2.30D-06 3.2 + d= 0,ls=0.0,diis 5 -526.7777017135 -3.12D-07 1.76D-08 1.64D-13 3.2 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -526.777701713912 - One electron energy = -727.847386319785 - Coulomb energy = 231.200149075956 - Exchange-Corr. energy = -30.130464470083 + Total DFT energy = -526.777701713487 + One electron energy = -727.847386316909 + Coulomb energy = 231.200149073289 + Exchange-Corr. energy = -30.130464469867 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000119718 - Total iterative time = 1.1s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.145417D+02 - MO Center= -2.9D-18, -3.1D-18, -2.3D-18, r^2= 2.8D-03 + MO Center= 9.1D-19, -9.3D-19, -1.3D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996452 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.086204D+01 - MO Center= -1.4D-16, -1.8D-16, 9.0D-17, r^2= 5.7D-02 + MO Center= -5.1D-17, -2.3D-17, 1.9D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.046255 1 Ar s 1 -0.310981 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.438005D+00 - MO Center= 4.3D-17, 9.1D-17, -1.2D-16, r^2= 5.0D-02 + MO Center= 1.3D-17, 3.2D-17, -8.5D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.730829 1 Ar pz 6 -0.604118 1 Ar py - 5 -0.302042 1 Ar px - + 7 0.978894 1 Ar pz + Vector 4 Occ=2.000000D+00 E=-8.438005D+00 - MO Center= 1.1D-16, -1.9D-17, 6.5D-17, r^2= 5.0D-02 + MO Center= 1.9D-17, 8.4D-18, -2.0D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.908734 1 Ar px 7 0.404116 1 Ar pz - + 5 0.923275 1 Ar px 6 0.328416 1 Ar py + 7 -0.173224 1 Ar pz + Vector 5 Occ=2.000000D+00 E=-8.438005D+00 - MO Center= -1.3D-17, 5.3D-17, 4.0D-17, r^2= 5.0D-02 + MO Center= -1.1D-17, 9.0D-19, -4.9D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.790030 1 Ar py 7 0.541182 1 Ar pz - 5 -0.270691 1 Ar px - + 6 0.933893 1 Ar py 5 -0.340709 1 Ar px + Vector 6 Occ=2.000000D+00 E=-8.601854D-01 - MO Center= -3.0D-16, -3.7D-16, -2.5D-16, r^2= 6.5D-01 + MO Center= -4.9D-16, -3.2D-16, -2.3D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.646007 1 Ar s 4 0.454617 1 Ar s 2 0.398818 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-3.445095D-01 - MO Center= 8.6D-17, -5.0D-17, 2.3D-17, r^2= 9.4D-01 + MO Center= -1.2D-17, 5.4D-16, 4.9D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.781710 1 Ar px 11 0.330319 1 Ar px - 5 -0.307581 1 Ar px 9 -0.202560 1 Ar py - + 9 0.796275 1 Ar py 12 0.336474 1 Ar py + 6 -0.313312 1 Ar py + Vector 8 Occ=2.000000D+00 E=-3.445095D-01 - MO Center= 4.0D-17, 3.5D-16, -2.9D-16, r^2= 9.4D-01 + MO Center= 4.9D-17, -2.4D-16, -2.1D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.773325 1 Ar py 12 0.326776 1 Ar py - 6 -0.304282 1 Ar py 8 0.194400 1 Ar px - + 10 0.636637 1 Ar pz 8 -0.497944 1 Ar px + 13 0.269017 1 Ar pz 7 -0.250499 1 Ar pz + 11 -0.210411 1 Ar px 5 0.195927 1 Ar px + Vector 9 Occ=2.000000D+00 E=-3.445095D-01 - MO Center= 5.0D-17, 3.7D-17, 3.2D-16, r^2= 9.4D-01 + MO Center= 1.6D-16, -1.1D-16, 2.3D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.796601 1 Ar pz 13 0.336612 1 Ar pz - 7 -0.313440 1 Ar pz - + 8 0.626225 1 Ar px 10 0.491926 1 Ar pz + 11 0.264617 1 Ar px 5 -0.246402 1 Ar px + 13 0.207868 1 Ar pz 7 -0.193559 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 4.332581D-01 - MO Center= 3.3D-15, -7.6D-16, -3.7D-16, r^2= 2.5D+00 + MO Center= 4.1D-16, 1.5D-16, -8.1D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.171091 1 Ar px 8 -1.034301 1 Ar px - 12 -0.295568 1 Ar py 5 0.291253 1 Ar px - 9 0.261044 1 Ar py - + 11 1.090439 1 Ar px 8 -0.963069 1 Ar px + 12 0.482358 1 Ar py 9 -0.426015 1 Ar py + 5 0.271194 1 Ar px 13 -0.201935 1 Ar pz + 10 0.178348 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 4.332581D-01 - MO Center= 5.8D-16, 2.2D-15, 2.2D-17, r^2= 2.5D+00 + MO Center= -9.7D-17, 3.0D-16, 2.8D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.169789 1 Ar py 9 -1.033151 1 Ar py - 11 0.298831 1 Ar px 6 0.290929 1 Ar py - 8 -0.263926 1 Ar px - + 12 0.950316 1 Ar py 9 -0.839314 1 Ar py + 13 0.688181 1 Ar pz 10 -0.607797 1 Ar pz + 11 -0.292932 1 Ar px 8 0.258716 1 Ar px + 6 0.236346 1 Ar py 7 0.171152 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 4.332581D-01 - MO Center= -1.8D-16, -9.0D-17, 1.9D-15, r^2= 2.5D+00 + MO Center= 5.1D-16, -7.2D-16, 1.3D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.205827 1 Ar pz 10 -1.064979 1 Ar pz - 7 0.299892 1 Ar pz - + 13 0.973721 1 Ar pz 10 -0.859984 1 Ar pz + 12 -0.571606 1 Ar py 9 0.504839 1 Ar py + 11 0.433171 1 Ar px 8 -0.382574 1 Ar px + 7 0.242166 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 5.434577D-01 - MO Center= -3.9D-15, -9.3D-16, -1.9D-15, r^2= 1.7D+00 + MO Center= -1.1D-15, 2.1D-17, -1.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.958289 1 Ar s 3 -1.325903 1 Ar s 14 -0.259814 1 Ar dxx 17 -0.259814 1 Ar dyy 19 -0.259814 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.152227D-01 - MO Center= 9.9D-17, -2.1D-16, 7.2D-17, r^2= 5.8D-01 + MO Center= 4.6D-17, 5.0D-17, -1.7D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.637792 1 Ar dxy 16 -0.557624 1 Ar dxz - + 19 0.927353 1 Ar dzz 14 -0.786856 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 9.152227D-01 - MO Center= 7.5D-17, 7.6D-17, 2.3D-16, r^2= 5.8D-01 + MO Center= -2.1D-16, -1.4D-16, -6.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.639117 1 Ar dxz 15 0.557728 1 Ar dxy - + 17 0.989154 1 Ar dyy 14 -0.616137 1 Ar dxx + 19 -0.373017 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 9.152227D-01 - MO Center= 3.4D-17, -7.3D-17, 4.0D-16, r^2= 5.8D-01 + MO Center= 1.9D-16, 4.0D-16, -4.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.710289 1 Ar dyz - + 15 1.679644 1 Ar dxy 18 -0.415128 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 9.152227D-01 - MO Center= -1.3D-16, 7.5D-17, 1.6D-17, r^2= 5.8D-01 + MO Center= -7.5D-17, 2.4D-17, 5.5D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.877401 1 Ar dyy 14 0.851528 1 Ar dxx - + 16 1.409219 1 Ar dxz 18 -0.965393 1 Ar dyz + 15 -0.279972 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 9.152227D-01 - MO Center= -1.1D-16, -1.6D-16, 4.3D-17, r^2= 5.8D-01 + MO Center= 2.0D-16, 2.6D-16, -3.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.989316 1 Ar dzz 14 -0.510261 1 Ar dxx - 17 -0.479055 1 Ar dyy 18 0.246215 1 Ar dyz - + 18 1.376116 1 Ar dyz 16 1.004645 1 Ar dxz + 15 0.311426 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.246202D+00 - MO Center= -7.5D-19, -1.5D-16, -8.5D-17, r^2= 6.5D-01 + MO Center= -4.6D-17, -9.7D-17, -1.5D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.829780 1 Ar s 14 -2.024491 1 Ar dxx 17 -2.024491 1 Ar dyy 19 -2.024491 1 Ar dzz 4 0.911961 1 Ar s 2 0.678547 1 Ar s 1 -0.197002 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.42E-4 2.44E-4 2.47E-4 4.94E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.40E-2 2.50E-2 2.52E-2 2.52E-2 2.52E-2 2.52E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.11 0.11 0.11 0.11 0.11 0.11 2.24E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 3.10E-2 3.27E-2 3.50E-2 3.43E-2 3.49E-2 3.61E-2 6.56E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 2.00E-2 2.20E-2 2.40E-2 2.19E-2 2.27E-2 2.38E-2 4.33E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.70E-2 1.92E-2 2.00E-2 1.70E-2 1.76E-2 1.85E-2 3.37E-4 0.0 0.0 0.0 +dft:excf 40 47 55 8.00E-3 9.75E-3 1.40E-2 7.34E-3 7.59E-3 7.93E-3 1.44E-4 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 4.16E-4 4.18E-4 4.18E-4 6.97E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.86E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 1.19E-3 1.19E-3 1.19E-3 2.38E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.50E-3 2.50E-3 2.50E-3 5.00E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.11 0.11 0.11 0.11 0.11 0.11 2.25E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.82E-3 1.86E-3 1.88E-3 4.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.50E-3 4.00E-3 4.70E-3 4.73E-3 4.75E-3 4.75E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.14 0.14 0.14 0.15 0.15 0.15 0.15 0.0 0.0 0.0 +dft:total 1 1 1 0.15 0.15 0.15 0.16 0.16 0.16 0.16 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 1.61D-04s - Task times cpu: 1.2s wall: 1.2s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F T T F 0.000000 1.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7053,12 +9834,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05 metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -7070,7 +9850,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7085,7 +9865,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7094,17 +9874,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M05 Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -7113,198 +9888,304 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 3.3 + Time prior to 1st pass: 3.3 - Time after variat. SCF: 19.6 - Time prior to 1st pass: 19.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.6889913379 -5.27D+02 7.78D-03 2.28D-01 19.8 - d= 0,ls=0.0,diis 2 -526.6937757978 -4.78D-03 8.41D-04 1.20D-03 20.0 - d= 0,ls=0.0,diis 3 -526.6937978215 -2.20D-05 3.98D-04 3.89D-05 20.2 - d= 0,ls=0.0,diis 4 -526.6938022470 -4.43D-06 8.52D-05 2.56D-06 20.4 - d= 0,ls=0.0,diis 5 -526.6938025959 -3.49D-07 1.58D-06 8.70D-10 20.6 + d= 0,ls=0.0,diis 1 -526.6889913372 -5.27D+02 7.78D-03 2.28D-01 3.3 + d= 0,ls=0.0,diis 2 -526.6937757971 -4.78D-03 8.41D-04 1.20D-03 3.3 + d= 0,ls=0.0,diis 3 -526.6937978211 -2.20D-05 3.98D-04 3.89D-05 3.4 + d= 0,ls=0.0,diis 4 -526.6938022466 -4.43D-06 8.52D-05 2.56D-06 3.4 + d= 0,ls=0.0,diis 5 -526.6938025955 -3.49D-07 1.58D-06 8.70D-10 3.4 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -526.693802595938 - One electron energy = -727.910610808006 - Coulomb energy = 231.262688851905 - Exchange-Corr. energy = -30.045880639838 + Total DFT energy = -526.693802595509 + One electron energy = -727.910610807479 + Coulomb energy = 231.262688851768 + Exchange-Corr. energy = -30.045880639798 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000118936 - Total iterative time = 1.0s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.138377D+02 - MO Center= -2.2D-18, -4.0D-18, 2.7D-18, r^2= 2.8D-03 + MO Center= 7.9D-19, -2.6D-18, -9.8D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996479 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.074971D+01 - MO Center= 6.2D-17, 1.1D-16, -1.7D-16, r^2= 5.8D-02 + MO Center= 1.0D-16, 6.0D-17, 1.4D-17, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.044177 1 Ar s 1 -0.310227 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.350268D+00 - MO Center= -6.1D-17, 3.7D-17, 3.2D-17, r^2= 5.0D-02 + MO Center= -3.6D-17, 3.2D-17, -5.1D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.883803 1 Ar px 6 -0.334832 1 Ar py - 7 -0.309189 1 Ar pz - + 5 0.760936 1 Ar px 6 -0.562181 1 Ar py + 7 0.306182 1 Ar pz + Vector 4 Occ=2.000000D+00 E=-8.350268D+00 - MO Center= 1.0D-17, -7.3D-17, 1.0D-16, r^2= 5.0D-02 + MO Center= -2.2D-17, 8.4D-19, 2.6D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.740497 1 Ar pz 6 -0.663645 1 Ar py - + 7 0.794826 1 Ar pz 5 -0.527386 1 Ar px + 6 -0.280952 1 Ar py + Vector 5 Occ=2.000000D+00 E=-8.350268D+00 - MO Center= -2.5D-17, -5.2D-18, -1.8D-17, r^2= 5.0D-02 + MO Center= -3.2D-17, -6.1D-17, -2.3D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.660516 1 Ar py 7 0.587268 1 Ar pz - 5 0.455689 1 Ar px - + 6 0.770608 1 Ar py 7 0.513150 1 Ar pz + 5 0.362848 1 Ar px + Vector 6 Occ=2.000000D+00 E=-8.231033D-01 - MO Center= 1.1D-16, -2.7D-16, 2.8D-17, r^2= 6.5D-01 + MO Center= 1.1D-16, 2.6D-16, -6.5D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.664594 1 Ar s 4 0.447665 1 Ar s 2 0.402124 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-3.255754D-01 - MO Center= 2.3D-16, 9.1D-16, -1.1D-16, r^2= 9.4D-01 + MO Center= -6.0D-16, -1.1D-15, -2.3D-15, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.611487 1 Ar pz 9 -0.510803 1 Ar py - 13 0.257242 1 Ar pz 7 -0.241325 1 Ar pz - 12 -0.214887 1 Ar py 6 0.201590 1 Ar py - + 10 0.667180 1 Ar pz 9 0.356575 1 Ar py + 8 0.287469 1 Ar px 13 0.280672 1 Ar pz + 7 -0.263305 1 Ar pz 12 0.150005 1 Ar py + Vector 8 Occ=2.000000D+00 E=-3.255754D-01 - MO Center= 7.6D-16, -1.6D-15, -1.2D-15, r^2= 9.4D-01 + MO Center= 6.8D-16, -4.8D-16, 8.0D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.608429 1 Ar py 10 0.527256 1 Ar pz - 12 0.255956 1 Ar py 6 -0.240118 1 Ar py - 13 0.221808 1 Ar pz 7 -0.208083 1 Ar pz - + 9 0.720490 1 Ar py 10 -0.365796 1 Ar pz + 12 0.303098 1 Ar py 6 -0.284344 1 Ar py + 13 -0.153884 1 Ar pz + Vector 9 Occ=2.000000D+00 E=-3.255754D-01 - MO Center= -1.9D-15, 2.1D-17, 6.0D-16, r^2= 9.4D-01 + MO Center= -3.4D-16, 5.7D-16, 7.6D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.792532 1 Ar px 11 0.333405 1 Ar px - 5 -0.312775 1 Ar px 9 0.154297 1 Ar py - + 8 0.755165 1 Ar px 11 0.317686 1 Ar px + 5 -0.298028 1 Ar px 10 -0.275639 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 4.076722D-01 - MO Center= 5.8D-16, 4.6D-16, 3.5D-16, r^2= 2.5D+00 + MO Center= -1.3D-16, 4.5D-16, -1.7D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.117803 1 Ar px 8 -0.986278 1 Ar px - 13 -0.445699 1 Ar pz 10 0.393256 1 Ar pz - 5 0.278895 1 Ar px - + 13 1.168097 1 Ar pz 10 -1.030653 1 Ar pz + 11 0.313634 1 Ar px 7 0.291443 1 Ar pz + 8 -0.276731 1 Ar px + Vector 11 Occ=0.000000D+00 E= 4.076722D-01 - MO Center= 1.8D-15, 3.8D-15, 4.7D-15, r^2= 2.5D+00 + MO Center= -4.7D-16, -5.7D-16, 6.5D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.926640 1 Ar pz 10 -0.817607 1 Ar pz - 12 0.721407 1 Ar py 9 -0.636523 1 Ar py - 11 0.290112 1 Ar px 8 -0.255976 1 Ar px - 7 0.231199 1 Ar pz 6 0.179993 1 Ar py - + 12 0.866399 1 Ar py 11 0.819042 1 Ar px + 9 -0.764455 1 Ar py 8 -0.722670 1 Ar px + 6 0.216169 1 Ar py 5 0.204353 1 Ar px + 13 -0.204394 1 Ar pz 10 0.180344 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 4.076722D-01 - MO Center= 4.9D-16, 7.3D-16, 7.7D-17, r^2= 2.5D+00 + MO Center= 2.9D-16, 7.7D-16, 4.6D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.963174 1 Ar py 9 -0.849843 1 Ar py - 13 -0.637138 1 Ar pz 10 0.562170 1 Ar pz - 11 -0.360007 1 Ar px 8 0.317647 1 Ar px - 6 0.240314 1 Ar py 7 -0.158968 1 Ar pz - + 12 -0.843901 1 Ar py 11 0.833102 1 Ar px + 9 0.744604 1 Ar py 8 -0.735075 1 Ar px + 13 -0.238804 1 Ar pz 6 -0.210556 1 Ar py + 10 0.210706 1 Ar pz 5 0.207861 1 Ar px + Vector 13 Occ=0.000000D+00 E= 5.241917D-01 - MO Center= 7.2D-16, -1.2D-15, -2.2D-15, r^2= 1.7D+00 + MO Center= 3.5D-15, 2.6D-15, 3.8D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.955993 1 Ar s 3 -1.341641 1 Ar s 14 -0.249732 1 Ar dxx 17 -0.249732 1 Ar dyy 19 -0.249732 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.766907D-01 - MO Center= -8.0D-16, -1.0D-15, -4.8D-16, r^2= 5.8D-01 + MO Center= -2.1D-16, -3.8D-16, -1.5D-15, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.597636 1 Ar dxy 16 0.638234 1 Ar dxz - 18 0.196343 1 Ar dyz - + 19 0.998892 1 Ar dzz 17 -0.535843 1 Ar dyy + 14 -0.463050 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 8.766907D-01 - MO Center= 2.3D-16, -6.8D-16, -4.6D-16, r^2= 5.8D-01 + MO Center= -1.0D-15, -9.8D-16, -6.6D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.546168 1 Ar dyz 16 -0.721400 1 Ar dxz - 14 -0.156806 1 Ar dxx - + 14 0.884582 1 Ar dxx 17 -0.843053 1 Ar dyy + Vector 16 Occ=0.000000D+00 E= 8.766907D-01 - MO Center= -1.1D-15, -3.7D-16, -1.2D-16, r^2= 5.8D-01 + MO Center= -4.4D-16, -9.0D-16, -1.1D-15, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.382164 1 Ar dxz 18 0.747661 1 Ar dyz - 15 -0.650701 1 Ar dxy 14 0.187106 1 Ar dxx - + 18 1.614639 1 Ar dyz 16 0.608877 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 8.766907D-01 - MO Center= -9.1D-16, -3.8D-16, 3.6D-17, r^2= 5.8D-01 + MO Center= -3.7D-16, -8.8D-16, -3.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.947203 1 Ar dxx 17 -0.648596 1 Ar dyy - 16 -0.402277 1 Ar dxz 19 -0.298608 1 Ar dzz - + 15 1.511377 1 Ar dxy 16 0.746837 1 Ar dxz + 18 -0.396980 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 8.766907D-01 - MO Center= -1.1D-16, -8.4D-16, -9.5D-16, r^2= 5.8D-01 + MO Center= -7.0D-16, 3.3D-16, -5.4D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.950682 1 Ar dzz 17 -0.743472 1 Ar dyy - 14 -0.207209 1 Ar dxx - + 16 1.438634 1 Ar dxz 15 -0.836599 1 Ar dxy + 18 -0.475661 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.057636D+00 - MO Center= 3.4D-16, 3.3D-16, 3.8D-16, r^2= 6.5D-01 + MO Center= 3.7D-16, 4.3D-16, 2.9D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.821153 1 Ar s 14 -2.025789 1 Ar dxx 17 -2.025789 1 Ar dyy 19 -2.025789 1 Ar dzz 4 0.920291 1 Ar s 2 0.679785 1 Ar s 1 -0.196982 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.29E-4 2.31E-4 2.32E-4 4.65E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.37E-2 2.40E-2 2.55E-2 2.55E-2 2.56E-2 2.56E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.10 0.10 0.11 0.11 0.11 0.11 2.19E-2 0.0 0.0 0.0 +dft:xcrho 40 47 60 3.40E-2 3.60E-2 3.70E-2 3.43E-2 3.51E-2 3.68E-2 6.13E-4 0.0 0.0 0.0 +dft:tabcd 40 47 60 1.90E-2 2.10E-2 2.30E-2 2.19E-2 2.26E-2 2.38E-2 3.97E-4 0.0 0.0 0.0 +dft:ebf 40 47 60 1.40E-2 1.47E-2 1.60E-2 1.70E-2 1.75E-2 1.85E-2 3.08E-4 0.0 0.0 0.0 +dft:excf 40 47 60 2.00E-3 4.75E-3 7.00E-3 4.13E-3 4.33E-3 4.53E-3 7.55E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 3.98E-4 3.99E-4 3.99E-4 6.65E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.89E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 5.12E-4 5.13E-4 5.14E-4 1.03E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 1.81E-3 1.81E-3 1.81E-3 3.62E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.10 0.10 0.11 0.11 0.11 0.11 2.19E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.12E-3 1.16E-3 1.17E-3 2.86E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.75E-3 5.00E-3 4.74E-3 4.78E-3 4.79E-3 4.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.14 0.14 0.14 0.15 0.15 0.15 0.15 0.0 0.0 0.0 +dft:total 1 1 1 0.14 0.15 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 5.38D-05s - Task times cpu: 1.1s wall: 1.1s - - + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F T T F 0.000000 1.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7322,12 +10203,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05-2X metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -7339,7 +10219,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7354,7 +10234,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7363,17 +10243,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M05-2X Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -7382,190 +10257,301 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 3.4 + Time prior to 1st pass: 3.4 - Time after variat. SCF: 20.7 - Time prior to 1st pass: 20.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.3212539961 -5.26D+02 1.72D-02 6.08D-01 21.0 - d= 0,ls=0.0,diis 2 -526.3307927689 -9.54D-03 1.18D-02 1.80D-02 21.1 - d= 0,ls=0.0,diis 3 -526.3307146024 7.82D-05 6.27D-03 1.36D-02 21.3 - d= 0,ls=0.0,diis 4 -526.3324010312 -1.69D-03 3.47D-04 4.69D-05 21.5 - d= 0,ls=0.0,diis 5 -526.3324071045 -6.07D-06 2.74D-06 2.86D-09 21.7 - d= 0,ls=0.0,diis 6 -526.3324071048 -2.25D-10 1.29D-07 5.35D-12 21.9 + d= 0,ls=0.0,diis 1 -526.3212539824 -5.26D+02 1.72D-02 6.08D-01 3.5 + d= 0,ls=0.0,diis 2 -526.3307927560 -9.54D-03 1.18D-02 1.80D-02 3.5 + d= 0,ls=0.0,diis 3 -526.3307146024 7.82D-05 6.27D-03 1.36D-02 3.5 + d= 0,ls=0.0,diis 4 -526.3324010308 -1.69D-03 3.47D-04 4.69D-05 3.5 + d= 0,ls=0.0,diis 5 -526.3324071041 -6.07D-06 2.74D-06 2.86D-09 3.5 + d= 0,ls=0.0,diis 6 -526.3324071043 -2.25D-10 1.29D-07 5.35D-12 3.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -526.332407104760 - One electron energy = -727.372326860209 - Coulomb energy = 230.678293944225 - Exchange-Corr. energy = -29.638374188775 + Total DFT energy = -526.332407104324 + One electron energy = -727.372326862109 + Coulomb energy = 230.678293946690 + Exchange-Corr. energy = -29.638374188905 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000125349 - Total iterative time = 1.2s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.135240D+02 - MO Center= 1.2D-18, 1.9D-18, 1.1D-19, r^2= 2.8D-03 + MO Center= 7.5D-19, -3.8D-19, -1.4D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996208 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.040190D+01 - MO Center= 1.9D-17, 8.9D-17, -1.4D-16, r^2= 5.9D-02 + MO Center= 3.7D-17, -3.1D-17, 5.5D-17, r^2= 5.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.037617 1 Ar s 1 -0.308532 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.238807D+00 - MO Center= -4.7D-17, -4.0D-17, -7.7D-18, r^2= 5.0D-02 + MO Center= -3.8D-17, -1.3D-17, -3.3D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.759905 1 Ar px 6 0.608035 1 Ar py - 7 0.210979 1 Ar pz - + 5 0.736930 1 Ar px 7 0.623941 1 Ar pz + 6 0.243533 1 Ar py + Vector 4 Occ=2.000000D+00 E=-8.238807D+00 - MO Center= 4.1D-17, -3.5D-17, 1.1D-16, r^2= 5.0D-02 + MO Center= -1.2D-17, 4.5D-17, -2.2D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.971184 1 Ar pz 6 -0.181840 1 Ar py - + 6 0.965486 1 Ar py 5 -0.176307 1 Ar px + 7 -0.168608 1 Ar pz + Vector 5 Occ=2.000000D+00 E=-8.238807D+00 - MO Center= -1.0D-17, -2.2D-17, 4.7D-17, r^2= 5.0D-02 + MO Center= 5.5D-18, 2.7D-17, -2.7D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.767400 1 Ar py 5 -0.631513 1 Ar px - + 7 0.757591 1 Ar pz 5 -0.646162 1 Ar px + Vector 6 Occ=2.000000D+00 E=-7.368581D-01 - MO Center= 2.1D-16, -9.6D-17, 3.6D-17, r^2= 6.6D-01 + MO Center= -9.4D-17, -3.9D-16, -7.9D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.663847 1 Ar s 4 0.482719 1 Ar s 2 0.409734 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-2.990873D-01 - MO Center= -2.1D-17, -8.1D-17, -6.3D-17, r^2= 9.5D-01 + MO Center= -1.0D-16, 8.4D-17, -1.2D-16, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.796984 1 Ar px 11 0.347568 1 Ar px - 5 -0.312574 1 Ar px - + 10 0.769049 1 Ar pz 13 0.335386 1 Ar pz + 7 -0.301618 1 Ar pz 9 -0.195996 1 Ar py + Vector 8 Occ=2.000000D+00 E=-2.990873D-01 - MO Center= -3.3D-17, 1.1D-16, 6.3D-17, r^2= 9.5D-01 + MO Center= -2.4D-17, 3.1D-16, 9.4D-17, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.784862 1 Ar pz 13 0.342282 1 Ar pz - 7 -0.307820 1 Ar pz - + 9 0.766447 1 Ar py 12 0.334251 1 Ar py + 6 -0.300598 1 Ar py 10 0.210105 1 Ar pz + Vector 9 Occ=2.000000D+00 E=-2.990873D-01 - MO Center= 4.2D-17, 4.2D-17, -3.0D-16, r^2= 9.5D-01 + MO Center= 1.2D-16, -5.8D-17, -4.1D-17, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.788792 1 Ar py 12 0.343996 1 Ar py - 6 -0.309361 1 Ar py - + 8 0.786971 1 Ar px 11 0.343202 1 Ar px + 5 -0.308647 1 Ar px + Vector 10 Occ=0.000000D+00 E= 3.736232D-01 - MO Center= 1.4D-15, -1.7D-16, -2.9D-16, r^2= 2.5D+00 + MO Center= -1.8D-15, 9.9D-18, 1.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.196920 1 Ar px 8 -1.064319 1 Ar px - 5 0.299892 1 Ar px 13 -0.151339 1 Ar pz - + 11 1.201508 1 Ar px 8 -1.068399 1 Ar px + 5 0.301041 1 Ar px + Vector 11 Occ=0.000000D+00 E= 3.736232D-01 - MO Center= -1.6D-16, 2.4D-16, -1.7D-15, r^2= 2.5D+00 + MO Center= -1.3D-16, -2.0D-15, -3.9D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.184660 1 Ar pz 10 -1.053417 1 Ar pz - 7 0.296820 1 Ar pz 12 -0.181444 1 Ar py - 9 0.161343 1 Ar py - + 12 1.176443 1 Ar py 9 -1.046111 1 Ar py + 6 0.294761 1 Ar py 13 0.247665 1 Ar pz + 10 -0.220228 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 3.736232D-01 - MO Center= 2.5D-16, -1.0D-15, -1.4D-16, r^2= 2.5D+00 + MO Center= 3.3D-17, -1.7D-16, -3.7D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.192727 1 Ar py 9 -1.060591 1 Ar py - 6 0.298841 1 Ar py 13 0.175269 1 Ar pz - 10 -0.155852 1 Ar pz - + 13 1.179708 1 Ar pz 10 -1.049014 1 Ar pz + 7 0.295579 1 Ar pz 12 -0.252180 1 Ar py + 9 0.224242 1 Ar py + Vector 13 Occ=0.000000D+00 E= 4.822050D-01 - MO Center= -9.8D-16, 6.8D-16, 2.0D-15, r^2= 1.7D+00 + MO Center= 2.1D-15, 1.6D-15, 6.5D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.933432 1 Ar s 3 -1.414484 1 Ar s 14 -0.216258 1 Ar dxx 17 -0.216258 1 Ar dyy 19 -0.216258 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.355423D-01 - MO Center= -2.1D-16, -2.2D-17, 3.1D-16, r^2= 5.8D-01 + MO Center= 1.4D-16, -6.2D-17, 1.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.716186 1 Ar dxz - + 19 0.983610 1 Ar dzz 14 -0.646765 1 Ar dxx + 17 -0.336845 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 8.355423D-01 - MO Center= -3.4D-16, 2.6D-16, -9.0D-17, r^2= 5.8D-01 + MO Center= 1.0D-16, 1.5D-16, 4.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.653285 1 Ar dxy 18 0.495947 1 Ar dyz - + 17 0.938566 1 Ar dyy 14 -0.760267 1 Ar dxx + 19 -0.178299 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 8.355423D-01 - MO Center= -5.0D-17, -7.0D-17, 1.6D-16, r^2= 5.8D-01 + MO Center= 2.5D-17, 9.3D-17, 1.4D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.654040 1 Ar dyz 15 -0.503828 1 Ar dxy - + 15 1.352618 1 Ar dxy 16 1.026309 1 Ar dxz + 18 -0.319372 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 8.355423D-01 - MO Center= -3.6D-17, 2.6D-17, 8.3D-17, r^2= 5.8D-01 + MO Center= 1.7D-16, 1.2D-16, 9.8D-19, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.970092 1 Ar dzz 17 -0.694270 1 Ar dyy - 14 -0.275821 1 Ar dxx - + 16 1.377672 1 Ar dxz 15 -0.937801 1 Ar dxy + 18 0.468761 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 8.355423D-01 - MO Center= -4.4D-16, 1.7D-16, -4.8D-17, r^2= 5.8D-01 + MO Center= -8.2D-17, 4.8D-16, -8.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.956620 1 Ar dxx 17 -0.716010 1 Ar dyy - 19 -0.240610 1 Ar dzz 16 -0.162621 1 Ar dxz - + 18 1.636201 1 Ar dyz 15 0.531154 1 Ar dxy + 16 -0.196410 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 3.949003D+00 - MO Center= 1.2D-18, 3.0D-17, 2.4D-17, r^2= 6.7D-01 + MO Center= -4.5D-17, -1.5D-17, 9.7D-18, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.794843 1 Ar s 14 -2.029592 1 Ar dxx 17 -2.029592 1 Ar dyy 19 -2.029592 1 Ar dzz 4 0.949781 1 Ar s 2 0.684795 1 Ar s 1 -0.197655 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.78E-4 2.79E-4 2.81E-4 4.68E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.42E-2 2.60E-2 2.55E-2 2.55E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.12 0.13 0.13 0.13 0.13 0.13 2.17E-2 0.0 0.0 0.0 +dft:xcrho 36 57 78 4.20E-2 4.37E-2 4.70E-2 3.99E-2 4.22E-2 4.37E-2 5.61E-4 0.0 0.0 0.0 +dft:tabcd 36 57 78 2.70E-2 2.82E-2 3.00E-2 2.64E-2 2.72E-2 2.82E-2 3.62E-4 0.0 0.0 0.0 +dft:ebf 36 57 78 1.70E-2 1.97E-2 2.20E-2 2.01E-2 2.11E-2 2.23E-2 2.86E-4 0.0 0.0 0.0 +dft:excf 36 57 78 3.00E-3 3.50E-3 4.00E-3 5.06E-3 5.18E-3 5.39E-3 6.91E-5 0.0 0.0 0.0 +dft:diag 7 7 7 0.0 0.0 0.0 4.66E-4 4.67E-4 4.68E-4 6.69E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.63E-5 4.77E-5 7.95E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 1.00E-3 1.00E-3 1.00E-3 6.14E-4 6.15E-4 6.17E-4 1.03E-4 0.0 0.0 0.0 +dft:diis 6 6 6 1.00E-3 1.25E-3 2.00E-3 2.16E-3 2.16E-3 2.16E-3 3.61E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.12 0.13 0.13 0.13 0.13 0.13 2.18E-2 0.0 0.0 0.0 +dft:dgemm 49 49 49 1.00E-3 1.25E-3 2.00E-3 1.35E-3 1.39E-3 1.41E-3 2.87E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 3.50E-3 5.00E-3 4.62E-3 4.66E-3 4.67E-3 4.67E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.16 0.16 0.16 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft:total 1 1 1 0.16 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.24D+02 + with a timing overhead of 9.72D-05s - Task times cpu: 1.3s wall: 1.3s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F T T F 0.000000 1.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7583,12 +10569,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -7600,7 +10585,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7615,7 +10600,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7624,17 +10609,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06 Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -7643,202 +10623,302 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 3.6 + Time prior to 1st pass: 3.6 - Time after variat. SCF: 22.0 - Time prior to 1st pass: 22.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -518.3810767605 -5.18D+02 5.31D-02 1.82D+00 22.3 - d= 0,ls=0.0,diis 2 -518.3958540390 -1.48D-02 3.78D-02 3.20D-01 22.5 - d= 0,ls=0.0,diis 3 -518.4200414789 -2.42D-02 1.36D-02 7.22D-02 22.7 - d= 0,ls=0.0,diis 4 -518.4293517437 -9.31D-03 2.23D-04 2.38D-05 22.9 - d= 0,ls=0.0,diis 5 -518.4293544369 -2.69D-06 1.31D-05 7.20D-08 23.1 - d= 0,ls=0.0,diis 6 -518.4293544459 -9.05D-09 1.68D-07 1.02D-11 23.3 + d= 0,ls=0.0,diis 1 -518.3810767511 -5.18D+02 5.31D-02 1.82D+00 3.6 + d= 0,ls=0.0,diis 2 -518.3958540315 -1.48D-02 3.78D-02 3.20D-01 3.7 + d= 0,ls=0.0,diis 3 -518.4200414764 -2.42D-02 1.36D-02 7.22D-02 3.7 + d= 0,ls=0.0,diis 4 -518.4293517433 -9.31D-03 2.23D-04 2.38D-05 3.7 + d= 0,ls=0.0,diis 5 -518.4293544364 -2.69D-06 1.31D-05 7.20D-08 3.7 + d= 0,ls=0.0,diis 6 -518.4293544455 -9.05D-09 1.68D-07 1.02D-11 3.7 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -518.429354445914 - One electron energy = -724.957290824460 - Coulomb energy = 228.092179927518 - Exchange-Corr. energy = -21.564243548972 + Total DFT energy = -518.429354445490 + One electron energy = -724.957290824792 + Coulomb energy = 228.092179928294 + Exchange-Corr. energy = -21.564243548992 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000160805 - Total iterative time = 1.2s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.124376D+02 - MO Center= 6.7D-18, 1.5D-19, -1.8D-18, r^2= 2.8D-03 + MO Center= -2.6D-18, 4.7D-18, -2.6D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.995007 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.042827D+01 - MO Center= 2.9D-17, -1.4D-17, 3.3D-17, r^2= 5.9D-02 + MO Center= -2.8D-17, 4.4D-17, 4.0D-17, r^2= 5.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.033515 1 Ar s 1 -0.309942 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.011054D+00 - MO Center= 1.1D-17, 3.9D-18, 6.0D-18, r^2= 5.1D-02 + MO Center= 2.5D-17, 4.7D-17, -5.3D-17, r^2= 5.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.673621 1 Ar py 5 0.637711 1 Ar px - 7 0.342629 1 Ar pz - + 7 0.820555 1 Ar pz 5 -0.531508 1 Ar px + Vector 4 Occ=2.000000D+00 E=-8.011054D+00 - MO Center= -1.9D-17, -1.8D-17, 3.0D-18, r^2= 5.1D-02 + MO Center= 8.9D-18, 1.2D-18, -2.6D-17, r^2= 5.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.711989 1 Ar py 5 0.668255 1 Ar px - 7 0.156022 1 Ar pz - + 5 0.816454 1 Ar px 7 0.547878 1 Ar pz + Vector 5 Occ=2.000000D+00 E=-8.011054D+00 - MO Center= -3.1D-18, -1.6D-17, -1.4D-17, r^2= 5.1D-02 + MO Center= 2.1D-17, -9.4D-18, -2.0D-17, r^2= 5.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.914384 1 Ar pz 5 -0.352981 1 Ar px - + 6 0.971979 1 Ar py 5 -0.169523 1 Ar px + Vector 6 Occ=2.000000D+00 E=-7.451979D-01 - MO Center= 1.3D-16, 8.9D-17, 4.6D-17, r^2= 6.8D-01 + MO Center= 1.7D-16, 1.2D-16, 6.9D-17, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.589751 1 Ar s 4 0.492141 1 Ar s 2 0.405764 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-2.487204D-01 - MO Center= 7.4D-17, -1.8D-16, 8.4D-17, r^2= 1.0D+00 + MO Center= 1.3D-16, -1.6D-16, -2.2D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.707848 1 Ar py 12 0.369137 1 Ar py - 6 -0.293386 1 Ar py 8 0.249328 1 Ar px - + 10 0.545043 1 Ar pz 9 0.527023 1 Ar py + 13 0.284236 1 Ar pz 12 0.274838 1 Ar py + 7 -0.225907 1 Ar pz 6 -0.218438 1 Ar py + Vector 8 Occ=2.000000D+00 E=-2.487204D-01 - MO Center= -5.0D-17, -3.3D-18, -1.6D-16, r^2= 1.0D+00 + MO Center= 1.7D-17, 1.4D-16, -4.8D-18, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.732557 1 Ar pz 13 0.382022 1 Ar pz - 7 -0.303627 1 Ar pz 9 -0.159444 1 Ar py - + 9 0.506203 1 Ar py 10 -0.506230 1 Ar pz + 12 0.263981 1 Ar py 13 -0.263995 1 Ar pz + 8 -0.252244 1 Ar px 6 -0.209809 1 Ar py + 7 0.209820 1 Ar pz + Vector 9 Occ=2.000000D+00 E=-2.487204D-01 - MO Center= -4.6D-17, -9.2D-18, 7.3D-17, r^2= 1.0D+00 + MO Center= -7.1D-17, 5.7D-17, 1.5D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.707034 1 Ar px 11 0.368712 1 Ar px - 5 -0.293049 1 Ar px 9 -0.222861 1 Ar py - 10 -0.163013 1 Ar pz - + 8 0.714982 1 Ar px 11 0.372857 1 Ar px + 5 -0.296343 1 Ar px 9 0.205287 1 Ar py + 10 -0.150984 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 5.033900D-01 - MO Center= 2.0D-16, -2.1D-15, 3.3D-16, r^2= 2.4D+00 + MO Center= 1.3D-16, 1.3D-15, -3.6D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.175983 1 Ar py 9 1.087834 1 Ar py - 6 -0.319663 1 Ar py 13 0.170374 1 Ar pz - 10 -0.157603 1 Ar pz - + 12 -1.152638 1 Ar py 9 1.066239 1 Ar py + 6 -0.313317 1 Ar py 13 0.289891 1 Ar pz + 10 -0.268162 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 5.033900D-01 - MO Center= -5.3D-16, -1.7D-16, -7.6D-16, r^2= 2.4D+00 + MO Center= -1.2D-16, -1.8D-16, -1.1D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -1.001641 1 Ar pz 10 0.926560 1 Ar pz - 11 -0.616162 1 Ar px 8 0.569976 1 Ar px - 7 -0.272272 1 Ar pz 12 -0.198669 1 Ar py - 9 0.183777 1 Ar py 5 -0.167489 1 Ar px - + 13 -1.156229 1 Ar pz 10 1.069561 1 Ar pz + 7 -0.314293 1 Ar pz 12 -0.285242 1 Ar py + 9 0.263861 1 Ar py + Vector 12 Occ=0.000000D+00 E= 5.033900D-01 - MO Center= -8.6D-16, -2.2D-17, 4.4D-16, r^2= 2.4D+00 + MO Center= -3.3D-16, 3.3D-17, 1.1D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -1.016025 1 Ar px 8 0.939866 1 Ar px - 13 0.624578 1 Ar pz 10 -0.577761 1 Ar pz - 5 -0.276182 1 Ar px 7 0.169777 1 Ar pz - + 11 -1.186773 1 Ar px 8 1.097815 1 Ar px + 5 -0.322596 1 Ar px + Vector 13 Occ=0.000000D+00 E= 5.959371D-01 - MO Center= 1.3D-15, 2.5D-15, 2.7D-17, r^2= 1.7D+00 + MO Center= 4.0D-16, -9.4D-16, 1.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.956707 1 Ar s 3 -1.301289 1 Ar s 14 -0.280200 1 Ar dxx 17 -0.280200 1 Ar dyy 19 -0.280200 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.854456D-01 - MO Center= 1.6D-16, -1.9D-16, 1.5D-17, r^2= 5.8D-01 + MO Center= -8.8D-17, 2.2D-16, 3.0D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.931442 1 Ar dzz 14 -0.543086 1 Ar dxx - 18 0.448258 1 Ar dyz 15 0.397059 1 Ar dxy - 17 -0.388357 1 Ar dyy - + 19 0.979663 1 Ar dzz 17 -0.663153 1 Ar dyy + 14 -0.316510 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 9.854456D-01 - MO Center= -1.2D-16, 4.0D-17, -1.1D-16, r^2= 5.8D-01 + MO Center= 3.0D-16, -1.4D-16, -2.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.205485 1 Ar dxy 18 0.943245 1 Ar dyz - 17 0.423780 1 Ar dyy 19 -0.357658 1 Ar dzz - 16 -0.182569 1 Ar dxz - + 14 0.942742 1 Ar dxx 17 -0.744260 1 Ar dyy + 19 -0.198482 1 Ar dzz 15 -0.169718 1 Ar dxy + Vector 16 Occ=0.000000D+00 E= 9.854456D-01 - MO Center= 9.4D-17, -1.9D-16, -8.7D-17, r^2= 5.8D-01 + MO Center= -3.7D-17, -6.6D-17, 1.4D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.103821 1 Ar dxy 18 -0.850249 1 Ar dyz - 16 0.763951 1 Ar dxz 17 -0.367103 1 Ar dyy - 14 0.316538 1 Ar dxx - + 18 1.527048 1 Ar dyz 16 0.807235 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 9.854456D-01 - MO Center= -2.8D-17, -7.8D-17, 9.1D-17, r^2= 5.8D-01 + MO Center= 2.9D-16, -2.4D-16, -1.5D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.062680 1 Ar dyz 14 0.639484 1 Ar dxx - 17 -0.600081 1 Ar dyy 16 0.496818 1 Ar dxz - 15 -0.287584 1 Ar dxy - + 15 1.292653 1 Ar dxy 16 0.958334 1 Ar dxz + 18 -0.615132 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 9.854456D-01 - MO Center= -9.3D-17, -8.4D-17, 2.2D-16, r^2= 5.8D-01 + MO Center= -1.9D-16, 2.4D-16, -3.0D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.456539 1 Ar dxz 14 -0.437665 1 Ar dxx - 17 0.418005 1 Ar dyy 15 -0.296689 1 Ar dxy - 18 0.239040 1 Ar dyz - + 16 -1.192745 1 Ar dxz 15 1.133603 1 Ar dxy + 18 0.537979 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.328243D+00 - MO Center= 2.5D-17, -1.7D-18, 9.5D-18, r^2= 6.4D-01 + MO Center= -4.3D-17, 9.7D-18, 3.3D-17, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.847065 1 Ar s 14 -2.021758 1 Ar dxx 17 -2.021758 1 Ar dyy 19 -2.021758 1 Ar dzz 4 0.895741 1 Ar s 2 0.693589 1 Ar s 1 -0.203849 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.74E-4 2.76E-4 2.78E-4 4.63E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.42E-2 2.50E-2 2.56E-2 2.56E-2 2.56E-2 2.56E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.13 0.13 0.13 0.13 0.13 0.13 2.25E-2 0.0 0.0 0.0 +dft:xcrho 48 57 66 3.80E-2 3.92E-2 4.20E-2 4.14E-2 4.18E-2 4.29E-2 6.50E-4 0.0 0.0 0.0 +dft:tabcd 48 57 66 2.50E-2 2.72E-2 3.00E-2 2.60E-2 2.72E-2 2.84E-2 4.30E-4 0.0 0.0 0.0 +dft:ebf 48 57 66 2.10E-2 2.22E-2 2.40E-2 2.04E-2 2.11E-2 2.23E-2 3.39E-4 0.0 0.0 0.0 +dft:excf 48 57 66 9.00E-3 1.10E-2 1.30E-2 9.36E-3 9.88E-3 1.03E-2 1.57E-4 0.0 0.0 0.0 +dft:diag 7 7 7 0.0 0.0 0.0 4.70E-4 4.71E-4 4.72E-4 6.75E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.39E-5 4.57E-5 4.67E-5 7.79E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 1.00E-3 1.00E-3 1.00E-3 6.21E-4 6.22E-4 6.22E-4 1.04E-4 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.00E-3 2.00E-3 2.16E-3 2.16E-3 2.17E-3 3.61E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.13 0.13 0.13 0.14 0.14 0.14 2.26E-2 0.0 0.0 0.0 +dft:dgemm 49 49 49 2.00E-3 2.00E-3 2.00E-3 1.35E-3 1.40E-3 1.41E-3 2.88E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 4.66E-3 4.70E-3 4.71E-3 4.71E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft:total 1 1 1 0.17 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.24D+02 + with a timing overhead of 1.30D-04s - Task times cpu: 1.3s wall: 1.4s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F T T F 0.000000 1.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7856,12 +10936,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-L Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -7873,7 +10952,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7888,7 +10967,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7897,17 +10976,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-L Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -7916,189 +10990,307 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 3.8 + Time prior to 1st pass: 3.8 - Time after variat. SCF: 23.4 - Time prior to 1st pass: 23.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.5466212331 -5.27D+02 4.13D-03 9.13D-02 23.6 - d= 0,ls=0.0,diis 2 -526.5476127290 -9.91D-04 9.20D-04 2.76D-04 23.8 - d= 0,ls=0.0,diis 3 -526.5476222231 -9.49D-06 3.91D-04 4.22D-05 24.0 - d= 0,ls=0.0,diis 4 -526.5476271361 -4.91D-06 5.78D-05 1.16D-06 24.2 - d= 0,ls=0.0,diis 5 -526.5476272922 -1.56D-07 9.49D-08 3.45D-12 24.4 + d= 0,ls=0.0,diis 1 -526.5466212170 -5.27D+02 4.13D-03 9.13D-02 3.8 + d= 0,ls=0.0,diis 2 -526.5476127130 -9.91D-04 9.20D-04 2.76D-04 3.8 + d= 0,ls=0.0,diis 3 -526.5476222226 -9.51D-06 3.91D-04 4.22D-05 3.8 + d= 0,ls=0.0,diis 4 -526.5476271356 -4.91D-06 5.78D-05 1.16D-06 3.9 + d= 0,ls=0.0,diis 5 -526.5476272918 -1.56D-07 9.50D-08 3.45D-12 3.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -526.547627292177 - One electron energy = -727.967196703312 - Coulomb energy = 231.340128566304 - Exchange-Corr. energy = -29.920559155169 + Total DFT energy = -526.547627291758 + One electron energy = -727.967196694193 + Coulomb energy = 231.340128556904 + Exchange-Corr. energy = -29.920559154469 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000117524 - Total iterative time = 1.0s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.147181D+02 - MO Center= 4.0D-18, 6.3D-19, 3.5D-19, r^2= 2.8D-03 + MO Center= -2.8D-18, 2.5D-18, -1.9D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996000 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.104850D+01 - MO Center= 1.2D-17, 2.3D-16, -7.9D-17, r^2= 5.7D-02 + MO Center= 2.0D-17, 1.4D-16, 7.2D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.050791 1 Ar s 1 -0.313502 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.547097D+00 - MO Center= 2.6D-17, 1.7D-17, -9.5D-18, r^2= 5.0D-02 + MO Center= 6.7D-18, 4.2D-18, 1.4D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.955163 1 Ar px 6 -0.251567 1 Ar py - + 5 0.898148 1 Ar px 7 0.419615 1 Ar pz + Vector 4 Occ=2.000000D+00 E=-8.547097D+00 - MO Center= -4.0D-17, -1.5D-16, 6.3D-17, r^2= 5.0D-02 + MO Center= 2.9D-17, -7.7D-17, -2.2D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.862973 1 Ar py 7 -0.468405 1 Ar pz - 5 0.165476 1 Ar px - + 6 0.766724 1 Ar py 7 0.541213 1 Ar pz + 5 -0.332764 1 Ar px + Vector 5 Occ=2.000000D+00 E=-8.547097D+00 - MO Center= -3.3D-17, -1.4D-17, -5.0D-17, r^2= 5.0D-02 + MO Center= 2.1D-17, 5.3D-18, 2.0D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.869609 1 Ar pz 6 0.428369 1 Ar py - 5 0.227575 1 Ar px - + 7 0.722855 1 Ar pz 6 -0.628396 1 Ar py + 5 -0.272227 1 Ar px + Vector 6 Occ=2.000000D+00 E=-9.070788D-01 - MO Center= 4.3D-15, 4.3D-15, 4.3D-15, r^2= 6.6D-01 + MO Center= 4.5D-15, 4.1D-15, 4.1D-15, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.617491 1 Ar s 4 0.452677 1 Ar s 2 0.391736 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-3.603618D-01 - MO Center= -6.5D-15, 9.6D-16, 9.6D-16, r^2= 9.4D-01 + MO Center= 1.3D-15, 1.4D-15, 1.7D-15, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.808576 1 Ar px 11 0.337362 1 Ar px - 5 -0.317060 1 Ar px - + 10 0.655825 1 Ar pz 8 -0.409446 1 Ar px + 13 0.273630 1 Ar pz 7 -0.257163 1 Ar pz + 9 -0.245166 1 Ar py 11 -0.170833 1 Ar px + 5 0.160553 1 Ar px + Vector 8 Occ=2.000000D+00 E=-3.603618D-01 - MO Center= 1.7D-15, -5.7D-15, 9.8D-16, r^2= 9.4D-01 + MO Center= 7.6D-16, 2.4D-15, 1.2D-15, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.809170 1 Ar py 12 0.337611 1 Ar py - 6 -0.317293 1 Ar py - + 9 -0.575319 1 Ar py 8 0.556230 1 Ar px + 12 -0.240041 1 Ar py 11 0.232076 1 Ar px + 6 0.225595 1 Ar py 5 -0.218110 1 Ar px + Vector 9 Occ=2.000000D+00 E=-3.603618D-01 - MO Center= 1.8D-15, 1.7D-15, -4.9D-15, r^2= 9.4D-01 + MO Center= -5.1D-15, -6.5D-15, -5.7D-15, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.808767 1 Ar pz 13 0.337442 1 Ar pz - 7 -0.317135 1 Ar pz - + 9 0.516490 1 Ar py 10 0.458559 1 Ar pz + 8 0.425231 1 Ar px 12 0.215495 1 Ar py + 6 -0.202527 1 Ar py 13 0.191325 1 Ar pz + 7 -0.179811 1 Ar pz 11 0.177419 1 Ar px + 5 -0.166742 1 Ar px + Vector 10 Occ=0.000000D+00 E= 4.786724D-01 - MO Center= -2.7D-15, 1.3D-15, 9.8D-16, r^2= 2.5D+00 + MO Center= -2.7D-15, -3.5D-16, -8.8D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.203802 1 Ar px 8 -1.060335 1 Ar px - 5 0.297163 1 Ar px - + 11 1.044598 1 Ar px 8 -0.920105 1 Ar px + 13 0.494674 1 Ar pz 10 -0.435719 1 Ar pz + 12 0.358827 1 Ar py 9 -0.316062 1 Ar py + 5 0.257863 1 Ar px + Vector 11 Occ=0.000000D+00 E= 4.786724D-01 - MO Center= 5.4D-16, -2.4D-15, 1.3D-15, r^2= 2.5D+00 + MO Center= 3.6D-15, -9.7D-16, -3.4D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.197618 1 Ar py 9 -1.054887 1 Ar py - 6 0.295636 1 Ar py - + 13 0.966544 1 Ar pz 10 -0.851353 1 Ar pz + 11 -0.599682 1 Ar px 8 0.528213 1 Ar px + 12 0.413301 1 Ar py 9 -0.364045 1 Ar py + 7 0.238595 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 4.786724D-01 - MO Center= 7.7D-16, 4.3D-16, -3.4D-15, r^2= 2.5D+00 + MO Center= 1.1D-15, -9.1D-16, 1.9D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.203531 1 Ar pz 10 -1.060096 1 Ar pz - 7 0.297096 1 Ar pz - + 12 1.079384 1 Ar py 9 -0.950745 1 Ar py + 13 -0.534542 1 Ar pz 10 0.470836 1 Ar pz + 6 0.266450 1 Ar py + Vector 13 Occ=0.000000D+00 E= 5.766864D-01 - MO Center= 7.8D-15, 7.0D-15, 7.3D-15, r^2= 1.7D+00 + MO Center= 4.1D-15, 8.5D-15, 8.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.963097 1 Ar s 3 -1.302835 1 Ar s 14 -0.272712 1 Ar dxx 17 -0.272712 1 Ar dyy 19 -0.272712 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.536802D-01 - MO Center= -9.8D-16, -3.3D-15, -3.0D-16, r^2= 5.8D-01 + MO Center= 7.7D-16, -1.6D-15, -1.7D-15, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.986076 1 Ar dyy 14 -0.601700 1 Ar dxx - 19 -0.384376 1 Ar dzz 16 0.157923 1 Ar dxz - + 18 1.637953 1 Ar dyz 15 -0.424811 1 Ar dxy + 16 -0.356307 1 Ar dxz + Vector 15 Occ=0.000000D+00 E= 9.536802D-01 - MO Center= -5.3D-16, -2.8D-15, -2.0D-15, r^2= 5.8D-01 + MO Center= -1.1D-15, -9.7D-16, -3.2D-15, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.655713 1 Ar dyz 16 0.419592 1 Ar dxz - 15 -0.229423 1 Ar dxy - + 19 0.996849 1 Ar dzz 14 -0.543498 1 Ar dxx + 17 -0.453351 1 Ar dyy + Vector 16 Occ=0.000000D+00 E= 9.536802D-01 - MO Center= -1.9D-15, 6.6D-16, -2.0D-15, r^2= 5.8D-01 + MO Center= -2.2D-15, -2.5D-15, -1.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.629392 1 Ar dxz 18 -0.465240 1 Ar dyz - 15 -0.332240 1 Ar dxy - + 17 -0.890477 1 Ar dyy 14 0.837875 1 Ar dxx + Vector 17 Occ=0.000000D+00 E= 9.536802D-01 - MO Center= -2.3D-15, -2.6D-15, -7.7D-16, r^2= 5.8D-01 + MO Center= -2.6D-15, -1.8D-15, -3.9D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.684219 1 Ar dxy 16 0.378649 1 Ar dxz - + 15 1.673435 1 Ar dxy 18 0.387741 1 Ar dyz + 16 -0.219622 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 9.536802D-01 - MO Center= -2.2D-15, 7.6D-17, -2.6D-15, r^2= 5.8D-01 + MO Center= -2.6D-15, -8.1D-16, -2.2D-15, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.918854 1 Ar dzz 14 -0.795633 1 Ar dxx - + 16 1.679701 1 Ar dxz 18 0.397103 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.429193D+00 - MO Center= 2.7D-16, 2.9D-16, 3.0D-16, r^2= 6.4D-01 + MO Center= 3.3D-16, 3.4D-16, 2.6D-16, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.842167 1 Ar s 14 -2.022628 1 Ar dxx 17 -2.022628 1 Ar dyy 19 -2.022628 1 Ar dzz 4 0.902527 1 Ar s 2 0.675625 1 Ar s 1 -0.196974 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.28E-4 2.30E-4 2.32E-4 4.64E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.47E-2 2.60E-2 2.53E-2 2.53E-2 2.53E-2 2.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.11 0.11 0.11 0.11 0.11 0.11 2.25E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 2.90E-2 3.22E-2 3.70E-2 3.34E-2 3.48E-2 3.57E-2 5.95E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 2.00E-2 2.12E-2 2.30E-2 2.18E-2 2.25E-2 2.36E-2 3.94E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.10E-2 1.65E-2 2.20E-2 1.68E-2 1.75E-2 1.86E-2 3.09E-4 0.0 0.0 0.0 +dft:excf 35 47 60 7.00E-3 9.50E-3 1.40E-2 7.86E-3 8.22E-3 8.61E-3 1.44E-4 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 4.05E-4 4.06E-4 4.07E-4 6.79E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.84E-5 4.05E-5 8.11E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 5.07E-4 5.08E-4 5.10E-4 1.02E-4 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 0.0 0.0 1.79E-3 1.79E-3 1.80E-3 3.59E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.11 0.11 0.11 0.11 0.11 0.11 2.26E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.13E-3 1.16E-3 1.18E-3 2.87E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.75E-3 5.00E-3 4.81E-3 4.84E-3 4.86E-3 4.86E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.14 0.14 0.14 0.15 0.15 0.15 0.15 0.0 0.0 0.0 +dft:total 1 1 1 0.15 0.15 0.15 0.16 0.16 0.16 0.16 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 1.08D-04s - Task times cpu: 1.1s wall: 1.1s - - + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.540000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F T T F 0.000000 1.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8116,12 +11308,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -8133,7 +11325,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8148,7 +11340,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8157,18 +11349,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.54000002 Hartree-Fock Exchange - 1.00000000 M06-2X Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -8177,195 +11363,299 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 3.9 + Time prior to 1st pass: 3.9 - Time after variat. SCF: 24.5 - Time prior to 1st pass: 24.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.5756162505 -5.27D+02 5.07D-03 9.69D-02 24.8 - d= 0,ls=0.0,diis 2 -526.5767414577 -1.13D-03 1.64D-03 5.41D-04 25.0 - d= 0,ls=0.0,diis 3 -526.5767808763 -3.94D-05 5.78D-04 1.22D-04 25.2 - d= 0,ls=0.0,diis 4 -526.5767953582 -1.45D-05 2.59D-05 2.65D-07 25.4 - d= 0,ls=0.0,diis 5 -526.5767953892 -3.09D-08 2.35D-07 1.92D-11 25.6 + d= 0,ls=0.0,diis 1 -526.5756155981 -5.27D+02 5.07D-03 9.69D-02 4.0 + d= 0,ls=0.0,diis 2 -526.5767408058 -1.13D-03 1.64D-03 5.41D-04 4.0 + d= 0,ls=0.0,diis 3 -526.5767802304 -3.94D-05 5.78D-04 1.22D-04 4.0 + d= 0,ls=0.0,diis 4 -526.5767947125 -1.45D-05 2.59D-05 2.65D-07 4.0 + d= 0,ls=0.0,diis 5 -526.5767947434 -3.09D-08 2.35D-07 1.92D-11 4.0 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -526.576795389168 - One electron energy = -727.833512223986 - Coulomb energy = 231.192030476964 - Exchange-Corr. energy = -29.935313642146 + Total DFT energy = -526.576794743379 + One electron energy = -727.833511991321 + Coulomb energy = 231.192030224351 + Exchange-Corr. energy = -29.935312976408 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000120343 - Total iterative time = 1.1s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.162724D+02 - MO Center= 5.4D-19, -5.1D-19, -3.5D-18, r^2= 2.8D-03 + MO Center= -4.8D-18, 2.0D-18, 1.1D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996082 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.147025D+01 - MO Center= -1.2D-16, -8.3D-17, 1.9D-17, r^2= 5.7D-02 + MO Center= -1.7D-17, -3.5D-17, -2.1D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.047526 1 Ar s 1 -0.312382 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.992145D+00 - MO Center= 9.6D-17, 1.7D-17, 2.8D-17, r^2= 4.9D-02 + MO Center= 3.0D-17, -1.7D-17, 1.4D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.975896 1 Ar px 7 0.191762 1 Ar pz - + 5 0.672679 1 Ar px 6 -0.653859 1 Ar py + 7 0.339256 1 Ar pz + Vector 4 Occ=2.000000D+00 E=-8.992145D+00 - MO Center= 5.6D-18, 2.5D-17, -3.6D-17, r^2= 4.9D-02 + MO Center= 3.2D-17, 2.6D-17, -2.6D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.758614 1 Ar pz 6 -0.640278 1 Ar py - + 7 0.854943 1 Ar pz 5 -0.507903 1 Ar px + Vector 5 Occ=2.000000D+00 E=-8.992145D+00 - MO Center= -6.6D-18, -7.8D-18, 2.1D-17, r^2= 4.9D-02 + MO Center= 2.6D-17, 4.5D-17, 4.7D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.761046 1 Ar py 7 0.618753 1 Ar pz - 5 -0.181871 1 Ar px - + 6 0.749240 1 Ar py 5 0.533536 1 Ar px + 7 0.386136 1 Ar pz + Vector 6 Occ=2.000000D+00 E=-1.041209D+00 - MO Center= 5.4D-16, 6.6D-16, 7.8D-16, r^2= 6.6D-01 + MO Center= 6.3D-16, 6.4D-16, 7.4D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.634981 1 Ar s 4 0.466044 1 Ar s 2 0.395648 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.630773D-01 - MO Center= -1.1D-15, -2.0D-16, 9.0D-17, r^2= 9.4D-01 + + Vector 7 Occ=2.000000D+00 E=-4.630772D-01 + MO Center= -1.1D-15, 2.5D-17, 1.1D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.796513 1 Ar px 11 0.337735 1 Ar px - 5 -0.308964 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-4.630773D-01 - MO Center= 2.5D-16, -1.3D-15, -9.2D-16, r^2= 9.4D-01 + 8 0.799547 1 Ar px 11 0.339022 1 Ar px + 5 -0.310141 1 Ar px + + Vector 8 Occ=2.000000D+00 E=-4.630772D-01 + MO Center= -1.7D-16, -1.4D-15, -1.7D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.653461 1 Ar py 10 0.467541 1 Ar pz - 12 0.277079 1 Ar py 6 -0.253475 1 Ar py - 13 0.198246 1 Ar pz 7 -0.181357 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-4.630773D-01 - MO Center= -3.0D-16, 3.0D-16, -4.4D-16, r^2= 9.4D-01 + 9 0.801602 1 Ar py 12 0.339894 1 Ar py + 6 -0.310938 1 Ar py + + Vector 9 Occ=2.000000D+00 E=-4.630772D-01 + MO Center= -1.7D-16, 4.3D-17, -1.4D-15, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.657279 1 Ar pz 9 -0.457156 1 Ar py - 13 0.278698 1 Ar pz 7 -0.254956 1 Ar pz - 12 -0.193842 1 Ar py 6 0.177329 1 Ar py - + 10 0.797312 1 Ar pz 13 0.338074 1 Ar pz + 7 -0.309274 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 5.051355D-01 - MO Center= 6.4D-15, 2.6D-16, 9.3D-16, r^2= 2.5D+00 + MO Center= 8.5D-15, 8.7D-16, 2.1D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.194986 1 Ar px 8 -1.056229 1 Ar px - 5 0.294284 1 Ar px 13 0.168766 1 Ar pz - + 11 1.167166 1 Ar px 8 -1.031639 1 Ar px + 5 0.287433 1 Ar px 13 0.287570 1 Ar pz + 10 -0.254179 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 5.051355D-01 - MO Center= -2.3D-17, 5.4D-15, -3.5D-16, r^2= 2.5D+00 + MO Center= -1.1D-15, -4.2D-16, 4.6D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.204604 1 Ar py 9 -1.064730 1 Ar py - 6 0.296652 1 Ar py - + 13 1.171292 1 Ar pz 10 -1.035285 1 Ar pz + 7 0.288449 1 Ar pz 11 -0.275304 1 Ar px + 8 0.243337 1 Ar px + Vector 12 Occ=0.000000D+00 E= 5.051355D-01 - MO Center= -8.2D-16, 3.3D-16, 5.8D-15, r^2= 2.5D+00 + MO Center= -7.4D-16, 6.2D-15, 5.1D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.194363 1 Ar pz 10 -1.055678 1 Ar pz - 7 0.294130 1 Ar pz 11 -0.173212 1 Ar px - 8 0.153100 1 Ar px - + 12 1.196153 1 Ar py 9 -1.057260 1 Ar py + 6 0.294571 1 Ar py 11 -0.154400 1 Ar px + Vector 13 Occ=0.000000D+00 E= 6.231765D-01 - MO Center= -4.7D-15, -5.4D-15, -5.7D-15, r^2= 1.7D+00 + MO Center= -6.1D-15, -5.8D-15, -6.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.957847 1 Ar s 3 -1.319724 1 Ar s 14 -0.265198 1 Ar dxx 17 -0.265198 1 Ar dyy 19 -0.265198 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.046514D+00 - MO Center= 1.1D-16, -1.2D-16, 1.6D-17, r^2= 5.8D-01 + MO Center= 1.1D-17, -1.5D-16, 2.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.902233 1 Ar dyy 18 -0.631113 1 Ar dyz - 19 -0.600583 1 Ar dzz 14 -0.301650 1 Ar dxx - 15 -0.238456 1 Ar dxy - + 19 -0.895049 1 Ar dzz 17 0.833291 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 1.046514D+00 - MO Center= -1.7D-17, 2.5D-17, -2.4D-17, r^2= 5.8D-01 + MO Center= 5.2D-17, 4.1D-17, -1.0D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.179055 1 Ar dxy 18 1.097640 1 Ar dyz - 17 0.361675 1 Ar dyy 19 -0.193538 1 Ar dzz - 14 -0.168137 1 Ar dxx - + 14 0.997351 1 Ar dxx 17 -0.552408 1 Ar dyy + 19 -0.444943 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 1.046514D+00 - MO Center= 3.7D-16, -9.5D-17, -3.7D-16, r^2= 5.8D-01 + MO Center= -1.5D-16, 3.0D-16, -5.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.242312 1 Ar dxy 18 -1.138546 1 Ar dyz - 16 0.211825 1 Ar dxz 17 -0.180019 1 Ar dyy - 14 0.157617 1 Ar dxx - + 15 1.528570 1 Ar dxy 18 0.674716 1 Ar dyz + 16 0.455412 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 1.046514D+00 - MO Center= 5.2D-17, 3.6D-18, 6.3D-17, r^2= 5.8D-01 + MO Center= 3.7D-17, 2.3D-17, -2.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.710692 1 Ar dxz 18 0.259928 1 Ar dyz - + 16 1.609224 1 Ar dxz 15 -0.589249 1 Ar dxy + 18 0.248943 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 1.046514D+00 - MO Center= 1.4D-16, 5.8D-17, -4.1D-17, r^2= 5.8D-01 + MO Center= 1.2D-16, -2.1D-16, -3.3D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.924900 1 Ar dxx 19 -0.775462 1 Ar dzz - 18 0.181748 1 Ar dyz - + 18 1.574342 1 Ar dyz 15 -0.562263 1 Ar dxy + 16 -0.449029 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.396145D+00 - MO Center= -5.7D-17, -6.1D-17, -4.9D-17, r^2= 6.5D-01 + MO Center= -4.8D-17, -4.4D-17, -2.3D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.833719 1 Ar s 14 -2.023789 1 Ar dxx 17 -2.023789 1 Ar dyy 19 -2.023789 1 Ar dzz 4 0.907137 1 Ar s 2 0.678423 1 Ar s 1 -0.197469 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.28E-4 2.30E-4 2.31E-4 4.62E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.20E-2 2.42E-2 2.60E-2 2.58E-2 2.58E-2 2.58E-2 2.58E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.11 0.11 0.11 0.11 0.11 0.11 2.25E-2 0.0 0.0 0.0 +dft:xcrho 35 47 65 3.10E-2 3.30E-2 3.50E-2 3.35E-2 3.51E-2 3.71E-2 5.71E-4 0.0 0.0 0.0 +dft:tabcd 35 47 65 2.00E-2 2.17E-2 2.40E-2 2.21E-2 2.27E-2 2.38E-2 3.67E-4 0.0 0.0 0.0 +dft:ebf 35 47 65 1.60E-2 1.95E-2 2.10E-2 1.70E-2 1.76E-2 1.84E-2 2.83E-4 0.0 0.0 0.0 +dft:excf 35 47 65 5.00E-3 5.75E-3 6.00E-3 4.54E-3 4.71E-3 4.83E-3 7.43E-5 0.0 0.0 0.0 +dft:diag 6 6 6 2.00E-3 2.25E-3 3.00E-3 4.10E-4 4.12E-4 4.13E-4 6.89E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.87E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 5.08E-4 5.09E-4 5.10E-4 1.02E-4 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 0.0 0.0 1.79E-3 1.79E-3 1.79E-3 3.59E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.11 0.11 0.11 0.11 0.11 0.11 2.26E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 0.0 0.0 1.13E-3 1.16E-3 1.18E-3 2.87E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.00E-3 4.00E-3 4.59E-3 4.63E-3 4.64E-3 4.64E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.14 0.14 0.14 0.15 0.15 0.15 0.15 0.0 0.0 0.0 +dft:total 1 1 1 0.14 0.15 0.15 0.16 0.16 0.16 0.16 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 1.34D-04s - Task times cpu: 1.2s wall: 1.2s - - + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F T T F 0.000000 1.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8383,12 +11673,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-HF Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -8400,7 +11689,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8415,7 +11704,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8424,17 +11713,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-HF Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -8443,209 +11727,311 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 4.1 + Time prior to 1st pass: 4.1 - Time after variat. SCF: 25.7 - Time prior to 1st pass: 25.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -496.4137046206 -4.96D+02 2.25D-01 1.61D+01 26.0 - d= 0,ls=0.0,diis 2 -495.5298602463 8.84D-01 2.12D-01 1.30D+01 26.2 - d= 0,ls=0.0,diis 3 -496.5500304308 -1.02D+00 8.69D-02 3.23D+00 26.4 - d= 0,ls=0.0,diis 4 -496.9652780502 -4.15D-01 6.92D-03 4.83D-02 26.6 - d= 0,ls=0.0,diis 5 -496.9683928526 -3.11D-03 2.83D-03 5.56D-03 26.8 + d= 0,ls=0.0,diis 1 -496.4137046265 -4.96D+02 2.25D-01 1.61D+01 4.1 + d= 0,ls=0.0,diis 2 -495.5298602399 8.84D-01 2.12D-01 1.30D+01 4.1 + d= 0,ls=0.0,diis 3 -496.5500304374 -1.02D+00 8.69D-02 3.23D+00 4.1 + d= 0,ls=0.0,diis 4 -496.9652780719 -4.15D-01 6.92D-03 4.83D-02 4.2 + d= 0,ls=0.0,diis 5 -496.9683928739 -3.11D-03 2.83D-03 5.56D-03 4.2 Resetting Diis - d= 0,ls=0.0,diis 6 -496.9689391607 -5.46D-04 2.87D-04 3.24D-05 27.0 - d= 0,ls=0.0,diis 7 -496.9689422106 -3.05D-06 4.17D-05 1.37D-07 27.2 - d= 0,ls=0.0,diis 8 -496.9689421770 3.36D-08 2.88D-05 4.66D-07 27.4 - d= 0,ls=0.0,diis 9 -496.9689422262 -4.92D-08 2.95D-06 3.98D-09 27.6 + d= 0,ls=0.0,diis 6 -496.9689391602 -5.46D-04 2.87D-04 3.24D-05 4.2 + d= 0,ls=0.0,diis 7 -496.9689422102 -3.05D-06 4.17D-05 1.37D-07 4.2 + d= 0,ls=0.0,diis 8 -496.9689421766 3.36D-08 2.88D-05 4.66D-07 4.3 + d= 0,ls=0.0,diis 9 -496.9689422258 -4.92D-08 2.95D-06 3.98D-09 4.3 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -496.968942226244 - One electron energy = -716.388529891152 - Coulomb energy = 219.283299278478 - Exchange-Corr. energy = 0.136288386430 + Total DFT energy = -496.968942225813 + One electron energy = -716.388529877633 + Coulomb energy = 219.283299265382 + Exchange-Corr. energy = 0.136288386438 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000298452 - Total iterative time = 1.9s - + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.071968D+02 - MO Center= 2.1D-18, 3.4D-18, 2.6D-18, r^2= 2.9D-03 + MO Center= 2.4D-18, -2.1D-18, -1.5D-18, r^2= 2.9D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.991863 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-8.821341D+00 - MO Center= -3.2D-17, 9.7D-18, -5.7D-17, r^2= 6.5D-02 + MO Center= 4.4D-17, -2.2D-17, -3.3D-17, r^2= 6.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.991009 1 Ar s 1 -0.302211 1 Ar s 3 -0.239590 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-6.688506D+00 - MO Center= 2.0D-17, 6.1D-17, 1.7D-17, r^2= 5.5D-02 + MO Center= -4.8D-18, 1.7D-17, 3.5D-17, r^2= 5.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.650704 1 Ar px 7 0.648131 1 Ar pz - 6 0.321120 1 Ar py - + 5 0.732169 1 Ar px 6 -0.454547 1 Ar py + 7 -0.451579 1 Ar pz + Vector 4 Occ=2.000000D+00 E=-6.688506D+00 - MO Center= 1.8D-17, -5.4D-17, 1.3D-17, r^2= 5.5D-02 + MO Center= 2.7D-17, -2.2D-17, 6.0D-17, r^2= 5.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.720998 1 Ar pz 5 -0.626058 1 Ar px - 6 -0.186605 1 Ar py - + 5 0.634458 1 Ar px 7 0.607321 1 Ar pz + 6 0.418608 1 Ar py + Vector 5 Occ=2.000000D+00 E=-6.688506D+00 - MO Center= 1.2D-17, 1.0D-17, -6.8D-18, r^2= 5.5D-02 + MO Center= 2.0D-17, 1.3D-17, -3.3D-18, r^2= 5.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.899260 1 Ar py 5 -0.362275 1 Ar px - + 6 0.751507 1 Ar py 7 -0.611429 1 Ar pz + Vector 6 Occ=2.000000D+00 E=-3.421435D-01 - MO Center= 3.9D-16, 3.5D-16, 5.3D-16, r^2= 7.3D-01 + MO Center= 4.2D-16, 4.4D-16, 3.7D-16, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.567057 1 Ar s 3 0.471658 1 Ar s 2 0.426853 1 Ar s - + Vector 7 Occ=2.000000D+00 E= 2.440206D-02 - MO Center= 5.0D-16, 1.6D-17, 4.1D-16, r^2= 1.3D+00 + MO Center= -1.8D-17, 4.5D-16, -2.0D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.483940 1 Ar py 12 0.422383 1 Ar py - 8 -0.383222 1 Ar px 11 -0.334477 1 Ar px - 6 -0.230250 1 Ar py 5 0.182330 1 Ar px - + 10 -0.454334 1 Ar pz 9 0.416639 1 Ar py + 13 -0.396544 1 Ar pz 12 0.363643 1 Ar py + 7 0.216164 1 Ar pz 6 -0.198229 1 Ar py + Vector 8 Occ=2.000000D+00 E= 2.440206D-02 - MO Center= -3.1D-16, -2.3D-16, 6.8D-16, r^2= 1.3D+00 + MO Center= 6.2D-16, -2.9D-16, -3.5D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.414659 1 Ar px 11 0.361915 1 Ar px - 9 0.336913 1 Ar py 10 -0.309489 1 Ar pz - 12 0.294058 1 Ar py 13 -0.270122 1 Ar pz - 5 -0.197287 1 Ar px 6 -0.160297 1 Ar py - + 9 0.393473 1 Ar py 10 0.382645 1 Ar pz + 12 0.343424 1 Ar py 13 0.333973 1 Ar pz + 8 -0.282837 1 Ar px 11 -0.246861 1 Ar px + 6 -0.187208 1 Ar py 7 -0.182056 1 Ar pz + Vector 9 Occ=2.000000D+00 E= 2.440206D-02 - MO Center= -5.0D-16, -2.7D-16, -1.4D-15, r^2= 1.3D+00 + MO Center= -1.3D-15, -4.9D-16, -2.4D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.534110 1 Ar pz 13 0.466172 1 Ar pz - 7 -0.254120 1 Ar pz 8 0.249870 1 Ar px - 11 0.218087 1 Ar px 9 0.183105 1 Ar py - 12 0.159814 1 Ar py - + 8 0.547732 1 Ar px 11 0.478061 1 Ar px + 5 -0.260601 1 Ar px 9 0.229841 1 Ar py + 12 0.200605 1 Ar py 10 0.168519 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 5.924070D-01 - MO Center= 1.6D-14, 1.4D-15, -6.1D-15, r^2= 2.1D+00 + MO Center= 2.5D-14, -3.0D-15, 2.3D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.087006 1 Ar px 11 -1.039960 1 Ar px - 10 -0.470337 1 Ar pz 13 0.449980 1 Ar pz - 5 -0.353715 1 Ar px 7 0.153049 1 Ar pz - + 8 1.172677 1 Ar px 11 -1.121923 1 Ar px + 5 -0.381592 1 Ar px 9 -0.161645 1 Ar py + 12 0.154649 1 Ar py + Vector 11 Occ=0.000000D+00 E= 5.924070D-01 - MO Center= 7.5D-15, -9.5D-15, 1.6D-14, r^2= 2.1D+00 + MO Center= -1.4D-15, -2.3D-15, 2.1D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.917276 1 Ar pz 13 -0.877576 1 Ar pz - 9 -0.614105 1 Ar py 12 0.587526 1 Ar py - 8 0.434371 1 Ar px 11 -0.415571 1 Ar px - 7 -0.298484 1 Ar pz 6 0.199831 1 Ar py - + 10 1.171089 1 Ar pz 13 -1.120404 1 Ar pz + 7 -0.381076 1 Ar pz 9 -0.161143 1 Ar py + 12 0.154168 1 Ar py + Vector 12 Occ=0.000000D+00 E= 5.924070D-01 - MO Center= 7.6D-15, 3.8D-14, 2.2D-14, r^2= 2.1D+00 + MO Center= 4.9D-15, 3.5D-14, 5.5D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.012755 1 Ar py 12 -0.968923 1 Ar py - 10 0.587015 1 Ar pz 13 -0.561609 1 Ar pz - 6 -0.329553 1 Ar py 8 0.192194 1 Ar px - 7 -0.191016 1 Ar pz 11 -0.183876 1 Ar px - + 9 1.164088 1 Ar py 12 -1.113706 1 Ar py + 6 -0.378798 1 Ar py 10 0.172775 1 Ar pz + 13 -0.165297 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 6.628195D-01 - MO Center= -2.8D-14, -2.7D-14, -2.9D-14, r^2= 1.7D+00 + MO Center= -2.6D-14, -2.7D-14, -2.6D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.953791 1 Ar s 3 -1.230128 1 Ar s 14 -0.330101 1 Ar dxx 17 -0.330101 1 Ar dyy 19 -0.330101 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.055139D+00 - MO Center= -3.0D-16, -2.4D-16, -4.2D-16, r^2= 5.8D-01 + MO Center= -1.2D-16, -1.2D-16, -1.4D-15, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.153637 1 Ar dxy 16 -0.908181 1 Ar dxz - 18 0.878451 1 Ar dyz 19 0.154211 1 Ar dzz - + 19 0.979275 1 Ar dzz 17 -0.634726 1 Ar dyy + 14 -0.344549 1 Ar dxx 18 0.168515 1 Ar dyz + Vector 15 Occ=0.000000D+00 E= 1.055139D+00 - MO Center= 4.1D-17, -4.7D-16, -3.5D-16, r^2= 5.8D-01 + MO Center= -1.1D-15, -6.2D-16, -1.6D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.266233 1 Ar dxy 18 -0.969147 1 Ar dyz - 16 0.673331 1 Ar dxz - + 14 0.925621 1 Ar dxx 17 -0.768862 1 Ar dyy + 16 0.169807 1 Ar dxz 19 -0.156759 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 1.055139D+00 - MO Center= -4.6D-16, -5.2D-16, -1.6D-16, r^2= 5.8D-01 + MO Center= 5.5D-16, 8.8D-17, -9.7D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.779833 1 Ar dxx 16 -0.751055 1 Ar dxz - 17 -0.666977 1 Ar dyy 18 -0.545100 1 Ar dyz - + 16 1.624561 1 Ar dxz 18 -0.444842 1 Ar dyz + 15 -0.336234 1 Ar dxy + Vector 17 Occ=0.000000D+00 E= 1.055139D+00 - MO Center= -1.0D-15, -9.3D-16, -9.5D-16, r^2= 5.8D-01 + MO Center= -1.1D-16, -7.0D-16, 3.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.007322 1 Ar dxz 18 0.822508 1 Ar dyz - 17 -0.656561 1 Ar dyy 19 0.387299 1 Ar dzz - 14 0.269262 1 Ar dxx - + 18 1.389162 1 Ar dyz 15 -1.017122 1 Ar dxy + 16 0.173250 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 1.055139D+00 - MO Center= -4.2D-16, -2.4D-16, -1.0D-15, r^2= 5.8D-01 + MO Center= -9.3D-16, -1.1D-15, -7.3D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.901884 1 Ar dzz 18 -0.561626 1 Ar dyz - 14 -0.556431 1 Ar dxx 16 -0.378220 1 Ar dxz - 17 -0.345454 1 Ar dyy 15 -0.238384 1 Ar dxy - + 15 1.351986 1 Ar dxy 18 0.912064 1 Ar dyz + 16 0.549494 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.450638D+00 - MO Center= -1.2D-16, -1.7D-16, -1.4D-16, r^2= 6.1D-01 + MO Center= -1.5D-16, -1.3D-16, -1.3D-16, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.879271 1 Ar s 14 -2.012398 1 Ar dxx 17 -2.012398 1 Ar dyy 19 -2.012398 1 Ar dzz 4 0.856954 1 Ar s 2 0.740250 1 Ar s 1 -0.223743 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 9 9 9 0.0 0.0 0.0 4.12E-4 4.14E-4 4.17E-4 4.64E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.45E-2 2.50E-2 2.51E-2 2.51E-2 2.52E-2 2.52E-2 0.0 0.0 0.0 +dft: xc 9 9 9 0.19 0.19 0.20 0.20 0.20 0.20 2.23E-2 0.0 0.0 0.0 +dft:xcrho 72 85 99 5.80E-2 6.00E-2 6.30E-2 6.07E-2 6.29E-2 6.53E-2 6.59E-4 0.0 0.0 0.0 +dft:tabcd 72 85 99 3.40E-2 3.92E-2 4.70E-2 3.96E-2 4.08E-2 4.23E-2 4.27E-4 0.0 0.0 0.0 +dft:ebf 72 85 99 2.80E-2 3.20E-2 3.90E-2 3.08E-2 3.14E-2 3.26E-2 3.29E-4 0.0 0.0 0.0 +dft:excf 72 85 99 1.10E-2 1.57E-2 2.10E-2 1.42E-2 1.47E-2 1.53E-2 1.55E-4 0.0 0.0 0.0 +dft:diag 10 10 10 0.0 0.0 0.0 6.69E-4 6.71E-4 6.73E-4 6.73E-5 0.0 0.0 0.0 +dft:vcoul 9 9 9 0.0 0.0 0.0 6.68E-5 6.97E-5 7.39E-5 8.21E-6 0.0 0.0 0.0 +dft:bld12 9 9 9 0.0 7.50E-4 1.00E-3 9.20E-4 9.21E-4 9.22E-4 1.02E-4 0.0 0.0 0.0 +dft:diis 9 9 9 1.00E-3 1.75E-3 2.00E-3 3.27E-3 3.27E-3 3.27E-3 3.64E-4 0.0 0.0 0.0 +dft:fockb 9 9 9 0.19 0.19 0.20 0.20 0.20 0.20 2.24E-2 0.0 0.0 0.0 +dft:dgemm 73 73 73 2.00E-3 2.50E-3 3.00E-3 2.01E-3 2.07E-3 2.09E-3 2.86E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.50E-3 5.00E-3 4.77E-3 4.81E-3 4.82E-3 4.82E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.23 0.23 0.23 0.24 0.24 0.24 0.24 0.0 0.0 0.0 +dft:total 1 1 1 0.23 0.24 0.24 0.25 0.25 0.25 0.25 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.81D+02 + with a timing overhead of 2.40D-04s - Task times cpu: 2.0s wall: 2.0s - - + Task times cpu: 0.2s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.522300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F T T F 0.000000 1.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8663,12 +12049,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -8680,7 +12066,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8695,7 +12081,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8704,18 +12090,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.52230000 Hartree-Fock Exchange - 1.00000000 M08-HX Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -8724,196 +12104,306 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 4.3 + Time prior to 1st pass: 4.3 - Time after variat. SCF: 27.7 - Time prior to 1st pass: 27.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.9815381568 -5.27D+02 1.07D-02 3.92D-01 27.9 - d= 0,ls=0.0,diis 2 -526.9877043099 -6.17D-03 3.30D-03 2.15D-03 28.2 - d= 0,ls=0.0,diis 3 -526.9878201867 -1.16D-04 1.28D-03 5.62D-04 28.4 - d= 0,ls=0.0,diis 4 -526.9878861830 -6.60D-05 1.20D-04 5.81D-06 28.6 - d= 0,ls=0.0,diis 5 -526.9878868369 -6.54D-07 1.40D-06 5.71D-10 28.9 + d= 0,ls=0.0,diis 1 -526.9815381580 -5.27D+02 1.07D-02 3.92D-01 4.4 + d= 0,ls=0.0,diis 2 -526.9877043111 -6.17D-03 3.30D-03 2.15D-03 4.4 + d= 0,ls=0.0,diis 3 -526.9878201864 -1.16D-04 1.28D-03 5.62D-04 4.4 + d= 0,ls=0.0,diis 4 -526.9878861826 -6.60D-05 1.20D-04 5.81D-06 4.4 + d= 0,ls=0.0,diis 5 -526.9878868366 -6.54D-07 1.40D-06 5.71D-10 4.4 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -526.987886836915 - One electron energy = -727.641269206965 - Coulomb energy = 230.972759562334 - Exchange-Corr. energy = -30.319377192283 + Total DFT energy = -526.987886836559 + One electron energy = -727.641269208516 + Coulomb energy = 230.972759564429 + Exchange-Corr. energy = -30.319377192473 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000122170 - Total iterative time = 1.1s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.162703D+02 - MO Center= -2.1D-18, -1.8D-18, -4.1D-19, r^2= 2.8D-03 + MO Center= -1.6D-18, 2.9D-18, -3.3D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.995906 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.140276D+01 - MO Center= 1.3D-16, 5.2D-17, 4.4D-18, r^2= 5.8D-02 + MO Center= -2.3D-17, 4.5D-17, 1.3D-16, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.041179 1 Ar s 1 -0.310622 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-9.002039D+00 - MO Center= -1.3D-16, -1.3D-17, -3.3D-17, r^2= 5.0D-02 + MO Center= 1.2D-17, 3.4D-17, -1.9D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.959155 1 Ar px 7 0.244258 1 Ar pz - + 7 0.696348 1 Ar pz 5 0.523512 1 Ar px + 6 -0.483548 1 Ar py + Vector 4 Occ=2.000000D+00 E=-9.002039D+00 - MO Center= -1.6D-17, -3.8D-17, 2.7D-17, r^2= 5.0D-02 + MO Center= 8.2D-17, 3.2D-17, -4.4D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.862432 1 Ar pz 6 -0.471529 1 Ar py - 5 -0.163267 1 Ar px - + 5 0.836847 1 Ar px 7 -0.515410 1 Ar pz + 6 0.163778 1 Ar py + Vector 5 Occ=2.000000D+00 E=-9.002039D+00 - MO Center= -1.4D-17, -3.9D-17, -3.2D-17, r^2= 5.0D-02 + MO Center= -1.1D-17, -6.0D-17, -2.2D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.870231 1 Ar py 7 0.435125 1 Ar pz - 5 -0.214823 1 Ar px - + 6 0.855653 1 Ar py 7 0.492175 1 Ar pz + Vector 6 Occ=2.000000D+00 E=-1.021680D+00 - MO Center= -2.0D-18, 6.1D-17, -1.3D-16, r^2= 6.6D-01 + MO Center= -5.0D-17, 1.5D-16, 2.3D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.660297 1 Ar s 4 0.477161 1 Ar s 2 0.406500 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-4.618813D-01 - MO Center= 1.2D-16, 1.1D-16, 7.3D-17, r^2= 9.5D-01 + MO Center= 2.7D-16, -1.2D-16, -2.7D-17, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.766748 1 Ar px 11 0.328491 1 Ar px - 5 -0.299571 1 Ar px 9 0.196886 1 Ar py - + 9 0.764530 1 Ar py 12 0.327541 1 Ar py + 6 -0.298705 1 Ar py 10 -0.195352 1 Ar pz + 8 -0.160658 1 Ar px + Vector 8 Occ=2.000000D+00 E=-4.618813D-01 - MO Center= 1.5D-16, -1.8D-16, 1.2D-16, r^2= 9.5D-01 + MO Center= 1.1D-16, -1.3D-16, -1.4D-16, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.735596 1 Ar py 12 0.315145 1 Ar py - 6 -0.287400 1 Ar py 8 -0.233226 1 Ar px - 10 -0.230183 1 Ar pz - + 10 0.767191 1 Ar pz 13 0.328681 1 Ar pz + 7 -0.299744 1 Ar pz 8 -0.188174 1 Ar px + 9 0.156489 1 Ar py + Vector 9 Occ=2.000000D+00 E=-4.618813D-01 - MO Center= -8.3D-17, 1.9D-19, -8.4D-17, r^2= 9.5D-01 + MO Center= -1.2D-16, -1.9D-18, -1.6D-16, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.757418 1 Ar pz 13 0.324494 1 Ar pz - 7 -0.295926 1 Ar pz 9 0.261944 1 Ar py - + 8 0.766329 1 Ar px 11 0.328312 1 Ar px + 5 -0.299407 1 Ar px 9 0.198707 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.842936D-01 - MO Center= 4.4D-16, 1.5D-16, -2.5D-18, r^2= 2.5D+00 + MO Center= 2.6D-16, 3.3D-17, 2.5D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.097294 1 Ar px 8 -0.972013 1 Ar px - 12 0.505313 1 Ar py 9 -0.447620 1 Ar py - 5 0.272633 1 Ar px - + 11 0.928977 1 Ar px 8 -0.822913 1 Ar px + 13 0.763926 1 Ar pz 10 -0.676707 1 Ar pz + 5 0.230813 1 Ar px 7 0.189805 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 4.842936D-01 - MO Center= -2.4D-16, 4.2D-16, 5.5D-16, r^2= 2.5D+00 + MO Center= -8.1D-16, 1.7D-15, 7.0D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.889602 1 Ar pz 10 -0.788034 1 Ar pz - 12 0.734166 1 Ar py 9 -0.650345 1 Ar py - 11 -0.360204 1 Ar px 8 0.319079 1 Ar px - 7 0.221030 1 Ar pz 6 0.182411 1 Ar py - + 12 1.023526 1 Ar py 9 -0.906667 1 Ar py + 11 -0.479602 1 Ar px 13 0.427218 1 Ar pz + 8 0.424844 1 Ar px 10 -0.378442 1 Ar pz + 6 0.254305 1 Ar py + Vector 12 Occ=0.000000D+00 E= 4.842936D-01 - MO Center= 6.2D-17, 2.4D-16, -8.1D-17, r^2= 2.5D+00 + MO Center= -7.1D-17, 4.8D-17, 2.0D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.815964 1 Ar py 13 -0.817315 1 Ar pz - 9 -0.722803 1 Ar py 10 0.724000 1 Ar pz - 11 -0.355442 1 Ar px 8 0.314860 1 Ar px - 6 0.202734 1 Ar py 7 -0.203070 1 Ar pz - + 13 0.833091 1 Ar pz 10 -0.737975 1 Ar pz + 12 -0.631645 1 Ar py 11 -0.605907 1 Ar px + 9 0.559529 1 Ar py 8 0.536729 1 Ar px + 7 0.206989 1 Ar pz 6 -0.156938 1 Ar py + 5 -0.150543 1 Ar px + Vector 13 Occ=0.000000D+00 E= 5.891525D-01 - MO Center= -8.5D-17, -6.8D-16, -5.2D-16, r^2= 1.7D+00 + MO Center= 5.7D-16, -1.6D-15, -9.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.948988 1 Ar s 3 -1.353857 1 Ar s 14 -0.247877 1 Ar dxx 17 -0.247877 1 Ar dyy 19 -0.247877 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.026508D+00 - MO Center= -1.8D-16, 5.2D-18, 3.4D-18, r^2= 5.8D-01 + MO Center= -5.1D-17, -1.7D-16, -2.6D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.666607 1 Ar dxz 15 -0.450085 1 Ar dxy - + 19 0.979909 1 Ar dzz 17 -0.662647 1 Ar dyy + 14 -0.317263 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 1.026508D+00 - MO Center= 1.6D-16, -2.4D-16, 2.4D-16, r^2= 5.8D-01 + MO Center= 3.6D-17, -4.1D-17, -7.7D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.376889 1 Ar dyz 15 0.980569 1 Ar dxy - 16 0.354577 1 Ar dxz - + 14 0.935117 1 Ar dxx 17 -0.738830 1 Ar dyy + 16 0.235267 1 Ar dxz 19 -0.196287 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 1.026508D+00 - MO Center= 2.9D-17, 1.7D-16, -2.4D-17, r^2= 5.8D-01 + MO Center= 3.7D-16, 4.1D-17, -7.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.343356 1 Ar dxy 18 -1.036666 1 Ar dyz - 16 0.287795 1 Ar dxz - + 16 1.131835 1 Ar dxz 18 0.996331 1 Ar dyz + 15 0.806457 1 Ar dxy 14 -0.151273 1 Ar dxx + Vector 17 Occ=0.000000D+00 E= 1.026508D+00 - MO Center= 1.9D-16, 7.5D-17, 1.3D-16, r^2= 5.8D-01 + MO Center= -3.5D-16, 2.0D-16, -3.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.948442 1 Ar dzz 14 -0.731315 1 Ar dxx - 17 -0.217127 1 Ar dyy 15 -0.153352 1 Ar dxy - + 15 1.520402 1 Ar dxy 16 -0.737793 1 Ar dxz + 18 -0.372540 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 1.026508D+00 - MO Center= -1.1D-16, 8.9D-17, -8.8D-17, r^2= 5.8D-01 + MO Center= 1.6D-16, -2.3D-16, -1.0D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.971168 1 Ar dyy 14 -0.676835 1 Ar dxx - 19 -0.294333 1 Ar dzz - + 18 1.358821 1 Ar dyz 16 -1.057942 1 Ar dxz + 15 -0.182082 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.350239D+00 - MO Center= -5.2D-17, 1.1D-17, -1.7D-18, r^2= 6.6D-01 + MO Center= 8.5D-18, -1.7D-17, -7.9D-18, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.817586 1 Ar s 14 -2.026002 1 Ar dxx 17 -2.026002 1 Ar dyy 19 -2.026002 1 Ar dzz 4 0.920339 1 Ar s 2 0.681660 1 Ar s 1 -0.198079 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.34E-4 2.34E-4 2.35E-4 4.70E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.50E-2 2.53E-2 2.54E-2 2.54E-2 2.54E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.11 0.11 0.11 0.11 0.11 0.11 2.30E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 3.20E-2 3.45E-2 3.90E-2 3.32E-2 3.50E-2 3.72E-2 6.76E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 2.00E-2 2.17E-2 2.30E-2 2.20E-2 2.26E-2 2.34E-2 4.26E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.70E-2 1.75E-2 1.80E-2 1.66E-2 1.76E-2 1.84E-2 3.34E-4 0.0 0.0 0.0 +dft:excf 40 47 55 7.00E-3 8.00E-3 9.00E-3 7.18E-3 7.36E-3 7.61E-3 1.38E-4 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 3.98E-4 4.00E-4 4.02E-4 6.70E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.93E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 5.25E-4 5.27E-4 5.28E-4 1.06E-4 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 1.81E-3 1.81E-3 1.81E-3 3.61E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.11 0.11 0.12 0.12 0.12 0.12 2.30E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 9.99E-4 9.99E-4 1.00E-3 1.13E-3 1.17E-3 1.18E-3 2.88E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.75E-3 5.00E-3 4.78E-3 4.81E-3 4.82E-3 4.82E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.14 0.15 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 +dft:total 1 1 1 0.15 0.15 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 1.08D-04s - Task times cpu: 1.3s wall: 1.3s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.567900 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F T T F 0.000000 1.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8931,12 +12421,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.568 + M08-SO gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -8948,7 +12438,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8963,7 +12453,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8972,18 +12462,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.56790000 Hartree-Fock Exchange - 1.00000000 M08-SO Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -8992,196 +12476,301 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 4.5 + Time prior to 1st pass: 4.5 - Time after variat. SCF: 29.0 - Time prior to 1st pass: 29.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.9364589827 -5.27D+02 1.15D-02 4.11D-01 29.2 - d= 0,ls=0.0,diis 2 -526.9434923212 -7.03D-03 3.78D-03 2.62D-03 29.4 - d= 0,ls=0.0,diis 3 -526.9436455050 -1.53D-04 1.52D-03 8.28D-04 29.7 - d= 0,ls=0.0,diis 4 -526.9437459694 -1.00D-04 9.69D-05 3.85D-06 29.9 - d= 0,ls=0.0,diis 5 -526.9437464202 -4.51D-07 3.94D-06 3.31D-09 30.1 + d= 0,ls=0.0,diis 1 -526.9364589800 -5.27D+02 1.15D-02 4.11D-01 4.5 + d= 0,ls=0.0,diis 2 -526.9434923184 -7.03D-03 3.78D-03 2.62D-03 4.5 + d= 0,ls=0.0,diis 3 -526.9436455046 -1.53D-04 1.52D-03 8.28D-04 4.6 + d= 0,ls=0.0,diis 4 -526.9437459690 -1.00D-04 9.69D-05 3.85D-06 4.6 + d= 0,ls=0.0,diis 5 -526.9437464199 -4.51D-07 3.94D-06 3.31D-09 4.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -526.943746420241 - One electron energy = -727.594102671263 - Coulomb energy = 230.920690006789 - Exchange-Corr. energy = -30.270333755767 + Total DFT energy = -526.943746419892 + One electron energy = -727.594102669160 + Coulomb energy = 230.920690004958 + Exchange-Corr. energy = -30.270333755690 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000123946 - Total iterative time = 1.2s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.162551D+02 - MO Center= 5.9D-18, 2.3D-18, -2.9D-19, r^2= 2.8D-03 + MO Center= -2.6D-18, 2.6D-18, 6.4D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996075 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.138025D+01 - MO Center= 9.4D-17, 9.5D-17, -6.0D-18, r^2= 5.8D-02 + MO Center= 7.6D-17, 1.3D-16, 1.0D-16, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.040461 1 Ar s 1 -0.310026 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.984820D+00 - MO Center= -5.1D-17, -1.3D-17, 4.3D-17, r^2= 5.0D-02 + MO Center= -3.0D-17, -5.1D-18, 3.6D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.717944 1 Ar px 7 -0.637655 1 Ar pz - 6 0.265412 1 Ar py - + 5 0.737399 1 Ar px 7 -0.641115 1 Ar pz + 6 0.194180 1 Ar py + Vector 4 Occ=2.000000D+00 E=-8.984820D+00 - MO Center= -6.7D-17, 5.0D-17, -5.9D-17, r^2= 5.0D-02 + MO Center= -7.6D-17, -2.2D-17, -9.8D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.690489 1 Ar px 7 0.671768 1 Ar pz - 6 -0.253856 1 Ar py - + 7 0.757090 1 Ar pz 5 0.645819 1 Ar px + Vector 5 Occ=2.000000D+00 E=-8.984820D+00 - MO Center= -7.1D-18, -8.1D-17, -3.5D-17, r^2= 5.0D-02 + MO Center= -1.4D-17, -6.6D-17, -9.7D-19, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.926069 1 Ar py 7 0.366899 1 Ar pz - + 6 0.975993 1 Ar py 5 -0.177910 1 Ar px + Vector 6 Occ=2.000000D+00 E=-1.016192D+00 - MO Center= 6.8D-17, 1.7D-16, 3.3D-16, r^2= 6.6D-01 + MO Center= 1.9D-16, 1.7D-16, 5.9D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.666745 1 Ar s 4 0.466396 1 Ar s 2 0.406561 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-4.582791D-01 - MO Center= -5.0D-17, 1.9D-16, -4.1D-17, r^2= 9.5D-01 + MO Center= -7.5D-17, 5.1D-17, -6.4D-17, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.556555 1 Ar px 9 -0.470016 1 Ar py - 10 0.337938 1 Ar pz 11 0.240859 1 Ar px - 5 -0.217722 1 Ar px 12 -0.203408 1 Ar py - 6 0.183868 1 Ar py - + 10 0.777170 1 Ar pz 13 0.336334 1 Ar pz + 7 -0.304026 1 Ar pz + Vector 8 Occ=2.000000D+00 E=-4.582791D-01 - MO Center= 1.3D-16, 9.9D-17, -3.3D-17, r^2= 9.5D-01 + MO Center= 3.8D-17, -1.6D-16, 1.5D-16, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.635735 1 Ar py 10 0.386510 1 Ar pz - 8 0.302196 1 Ar px 12 0.275125 1 Ar py - 6 -0.248697 1 Ar py 13 0.167269 1 Ar pz - 7 -0.151201 1 Ar pz - + 9 0.742647 1 Ar py 12 0.321394 1 Ar py + 6 -0.290521 1 Ar py 8 0.247171 1 Ar px + 10 -0.179590 1 Ar pz + Vector 9 Occ=2.000000D+00 E=-4.582791D-01 - MO Center= -6.1D-17, 7.8D-17, 8.9D-17, r^2= 9.5D-01 + MO Center= 1.8D-17, 4.4D-17, 2.4D-16, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.617478 1 Ar pz 8 -0.493756 1 Ar px - 13 0.267224 1 Ar pz 7 -0.241555 1 Ar pz - 11 -0.213682 1 Ar px 5 0.193155 1 Ar px - + 8 0.749833 1 Ar px 11 0.324503 1 Ar px + 5 -0.293332 1 Ar px 9 -0.272022 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.727923D-01 - MO Center= 3.2D-17, 4.4D-16, -5.4D-18, r^2= 2.5D+00 + MO Center= 4.1D-16, 1.2D-16, 2.5D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.200588 1 Ar py 9 -1.065822 1 Ar py - 6 0.299461 1 Ar py - + 11 1.084211 1 Ar px 8 -0.962508 1 Ar px + 13 0.477904 1 Ar pz 10 -0.424259 1 Ar pz + 5 0.270433 1 Ar px 12 0.233416 1 Ar py + 9 -0.207215 1 Ar py + Vector 11 Occ=0.000000D+00 E= 4.727923D-01 - MO Center= 1.2D-15, 6.3D-17, 3.2D-16, r^2= 2.5D+00 + MO Center= -6.2D-16, 2.8D-16, 1.4D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.191029 1 Ar px 8 -1.057336 1 Ar px - 5 0.297077 1 Ar px 13 0.191674 1 Ar pz - 10 -0.170159 1 Ar pz - + 13 1.070579 1 Ar pz 10 -0.950406 1 Ar pz + 11 -0.517356 1 Ar px 8 0.459283 1 Ar px + 7 0.267033 1 Ar pz 12 0.211167 1 Ar py + 9 -0.187463 1 Ar py + Vector 12 Occ=0.000000D+00 E= 4.727923D-01 - MO Center= -1.5D-16, 1.5D-16, 6.9D-16, r^2= 2.5D+00 + MO Center= 3.4D-17, 1.8D-16, 4.3D-18, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.185734 1 Ar pz 10 -1.052636 1 Ar pz - 7 0.295756 1 Ar pz 11 -0.196327 1 Ar px - 8 0.174290 1 Ar px - + 12 1.165896 1 Ar py 9 -1.035024 1 Ar py + 6 0.290808 1 Ar py 13 -0.289581 1 Ar pz + 10 0.257076 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 5.690982D-01 - MO Center= -1.2D-15, -6.3D-16, -8.5D-16, r^2= 1.7D+00 + MO Center= 2.6D-16, -4.6D-16, -1.4D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.959525 1 Ar s 3 -1.316785 1 Ar s 14 -0.265663 1 Ar dxx 17 -0.265663 1 Ar dyy 19 -0.265663 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.015870D+00 - MO Center= -2.4D-16, 8.3D-17, -6.5D-17, r^2= 5.8D-01 + MO Center= -4.5D-21, -4.0D-16, -1.6D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.558054 1 Ar dxy 16 -0.699960 1 Ar dxz - 18 0.280639 1 Ar dyz - + 17 0.909052 1 Ar dyy 19 -0.813337 1 Ar dzz + Vector 15 Occ=0.000000D+00 E= 1.015870D+00 - MO Center= 1.7D-16, -1.8D-16, -4.8D-16, r^2= 5.8D-01 + MO Center= 5.9D-17, -1.8D-16, 8.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.328200 1 Ar dxz 18 -0.820932 1 Ar dyz - 15 0.743209 1 Ar dxy - + 14 0.985675 1 Ar dxx 19 -0.579965 1 Ar dzz + 17 -0.405710 1 Ar dyy 16 -0.157171 1 Ar dxz + Vector 16 Occ=0.000000D+00 E= 1.015870D+00 - MO Center= -9.6D-17, -1.5D-16, -2.4D-16, r^2= 5.8D-01 + MO Center= 5.5D-17, 2.2D-17, -1.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.494621 1 Ar dyz 16 0.862171 1 Ar dxz - + 15 1.643982 1 Ar dxy 18 -0.454776 1 Ar dyz + 16 -0.280068 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 1.015870D+00 - MO Center= 1.0D-17, 3.1D-16, -5.2D-17, r^2= 5.8D-01 + MO Center= -7.8D-17, 2.8D-17, -2.0D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.922268 1 Ar dyy 19 -0.791883 1 Ar dzz - + 18 -1.223515 1 Ar dyz 16 1.198171 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 1.015870D+00 - MO Center= -7.7D-18, -1.1D-16, -1.9D-16, r^2= 5.8D-01 + MO Center= -2.1D-16, -2.9D-16, -6.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.989524 1 Ar dxx 19 -0.607017 1 Ar dzz - 17 -0.382508 1 Ar dyy - + 16 1.207032 1 Ar dxz 18 1.129143 1 Ar dyz + 15 0.514441 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.251374D+00 - MO Center= -1.2D-17, -3.9D-17, -4.3D-17, r^2= 6.5D-01 + MO Center= -6.8D-18, -3.3D-17, -4.3D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.829409 1 Ar s 14 -2.023759 1 Ar dxx 17 -2.023759 1 Ar dyy 19 -2.023759 1 Ar dzz 4 0.903325 1 Ar s 2 0.682818 1 Ar s 1 -0.199005 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.28E-4 2.28E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.37E-2 2.50E-2 2.56E-2 2.56E-2 2.56E-2 2.56E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.11 0.11 0.11 0.11 0.11 0.11 2.29E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 3.50E-2 3.82E-2 4.20E-2 3.41E-2 3.51E-2 3.66E-2 6.66E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 1.90E-2 2.15E-2 2.40E-2 2.17E-2 2.25E-2 2.34E-2 4.25E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.30E-2 1.40E-2 1.50E-2 1.72E-2 1.76E-2 1.84E-2 3.34E-4 0.0 0.0 0.0 +dft:excf 40 47 55 4.00E-3 6.00E-3 1.00E-2 7.00E-3 7.33E-3 7.63E-3 1.39E-4 0.0 0.0 0.0 +dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 4.06E-4 4.07E-4 4.08E-4 6.80E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.80E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 9.99E-4 1.75E-3 2.00E-3 5.39E-4 5.40E-4 5.41E-4 1.08E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 1.83E-3 1.83E-3 1.83E-3 3.67E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.11 0.11 0.11 0.12 0.12 0.12 2.30E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 9.99E-4 1.75E-3 2.00E-3 1.15E-3 1.19E-3 1.21E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.00E-3 5.00E-3 4.66E-3 4.70E-3 4.71E-3 4.71E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.14 0.14 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 +dft:total 1 1 1 0.15 0.15 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 1.34D-04s - Task times cpu: 1.3s wall: 1.3s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F T T F 0.000000 1.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -9199,12 +12788,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M11-L gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -9216,7 +12804,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9231,7 +12819,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -9240,17 +12828,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M11-L Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -9259,191 +12842,303 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 4.6 + Time prior to 1st pass: 4.6 - Time after variat. SCF: 30.2 - Time prior to 1st pass: 30.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.3362343584 -5.27D+02 2.65D-02 6.09D-01 30.5 - d= 0,ls=0.0,diis 2 -527.3490919553 -1.29D-02 4.32D-04 1.13D-04 30.7 - d= 0,ls=0.0,diis 3 -527.3490940767 -2.12D-06 2.70D-04 1.17D-05 30.9 - d= 0,ls=0.0,diis 4 -527.3490949964 -9.20D-07 9.99D-05 3.60D-06 31.1 - d= 0,ls=0.0,diis 5 -527.3490954821 -4.86D-07 9.49D-07 3.46D-10 31.3 + d= 0,ls=0.0,diis 1 -527.3362343437 -5.27D+02 2.65D-02 6.09D-01 4.7 + d= 0,ls=0.0,diis 2 -527.3490919385 -1.29D-02 4.32D-04 1.13D-04 4.7 + d= 0,ls=0.0,diis 3 -527.3490940762 -2.14D-06 2.70D-04 1.17D-05 4.7 + d= 0,ls=0.0,diis 4 -527.3490949959 -9.20D-07 9.99D-05 3.60D-06 4.7 + d= 0,ls=0.0,diis 5 -527.3490954817 -4.86D-07 9.50D-07 3.46D-10 4.7 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.349095482113 - One electron energy = -728.149890853131 - Coulomb energy = 231.566666447672 - Exchange-Corr. energy = -30.765871076653 + Total DFT energy = -527.349095481679 + One electron energy = -728.149890834662 + Coulomb energy = 231.566666428180 + Exchange-Corr. energy = -30.765871075197 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000129354 - Total iterative time = 1.1s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.155280D+02 - MO Center= 2.6D-18, 1.5D-18, 2.0D-18, r^2= 2.8D-03 + MO Center= 3.9D-19, 6.1D-19, -5.9D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997700 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.149064D+01 - MO Center= 8.1D-17, 1.5D-16, -4.9D-19, r^2= 5.6D-02 + MO Center= 5.3D-17, 8.9D-17, 2.2D-17, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.061404 1 Ar s 1 -0.313341 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.610557D+00 - MO Center= -1.1D-16, -1.4D-16, -8.8D-17, r^2= 5.0D-02 + MO Center= -6.3D-17, -5.2D-17, -2.9D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.647872 1 Ar py 5 0.576123 1 Ar px - 7 0.487056 1 Ar pz - + 5 0.619081 1 Ar px 7 0.589602 1 Ar pz + 6 0.507925 1 Ar py + Vector 4 Occ=2.000000D+00 E=-8.610557D+00 - MO Center= 5.4D-19, -1.3D-17, -7.0D-18, r^2= 5.0D-02 + MO Center= 2.9D-18, 1.2D-17, 1.6D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.739184 1 Ar px 6 -0.665116 1 Ar py - + 7 0.798165 1 Ar pz 5 -0.505269 1 Ar px + 6 -0.310670 1 Ar py + Vector 5 Occ=2.000000D+00 E=-8.610557D+00 - MO Center= 3.0D-18, -1.4D-17, 3.9D-17, r^2= 5.0D-02 + MO Center= 2.6D-17, -1.5D-17, 1.5D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.866919 1 Ar pz 6 -0.356036 1 Ar py - 5 -0.332520 1 Ar px - + 6 0.796477 1 Ar py 5 -0.591880 1 Ar px + Vector 6 Occ=2.000000D+00 E=-9.229694D-01 - MO Center= 2.8D-15, 2.6D-15, 2.9D-15, r^2= 6.2D-01 + MO Center= 2.6D-15, 3.0D-15, 2.7D-15, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.740968 1 Ar s 4 0.401607 1 Ar s 2 0.393227 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-3.590581D-01 - MO Center= -2.9D-15, 5.8D-16, 9.3D-17, r^2= 9.6D-01 + MO Center= -6.8D-16, -2.1D-15, 1.5D-15, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.790502 1 Ar px 11 0.352615 1 Ar px - 5 -0.313285 1 Ar px - + 9 0.665929 1 Ar py 8 0.337455 1 Ar px + 12 0.297047 1 Ar py 10 -0.276775 1 Ar pz + 6 -0.263915 1 Ar py 11 0.150527 1 Ar px + Vector 8 Occ=2.000000D+00 E=-3.590581D-01 - MO Center= 1.8D-16, -3.1D-15, -2.1D-16, r^2= 9.6D-01 + MO Center= 1.7D-15, -1.5D-15, -2.7D-15, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.788328 1 Ar py 12 0.351645 1 Ar py - 6 -0.312423 1 Ar py - + 10 0.672105 1 Ar pz 9 0.378934 1 Ar py + 13 0.299802 1 Ar pz 7 -0.266363 1 Ar pz + 8 -0.196534 1 Ar px 12 0.169029 1 Ar py + 6 -0.150176 1 Ar py + Vector 9 Occ=2.000000D+00 E=-3.590581D-01 - MO Center= 7.2D-16, 8.0D-16, -1.9D-15, r^2= 9.6D-01 + MO Center= -2.0D-15, 1.4D-15, -7.6D-16, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.785066 1 Ar pz 13 0.350190 1 Ar pz - 7 -0.311131 1 Ar pz - + 8 0.693859 1 Ar px 10 0.324981 1 Ar pz + 11 0.309506 1 Ar px 5 -0.274984 1 Ar px + 9 -0.216539 1 Ar py + Vector 10 Occ=0.000000D+00 E= 3.768229D-01 - MO Center= 3.9D-15, 7.1D-16, 4.2D-16, r^2= 2.4D+00 + MO Center= 4.2D-17, 4.2D-15, 3.1D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.185264 1 Ar px 8 -1.059095 1 Ar px - 5 0.300608 1 Ar px 12 0.183298 1 Ar py - 9 -0.163786 1 Ar py - + 12 1.203759 1 Ar py 9 -1.075621 1 Ar py + 6 0.305298 1 Ar py + Vector 11 Occ=0.000000D+00 E= 3.768229D-01 - MO Center= 2.5D-17, -1.6D-16, 2.4D-15, r^2= 2.4D+00 + MO Center= 1.4D-16, 7.9D-17, 3.6D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.191396 1 Ar pz 10 -1.064574 1 Ar pz - 7 0.302163 1 Ar pz 12 -0.155326 1 Ar py - + 13 1.204157 1 Ar pz 10 -1.075976 1 Ar pz + 7 0.305399 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 3.768229D-01 - MO Center= -5.8D-16, 4.5D-15, 6.5D-16, r^2= 2.4D+00 + MO Center= 2.9D-15, 2.1D-16, 1.8D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.181226 1 Ar py 9 -1.055486 1 Ar py - 6 0.299584 1 Ar py 11 -0.196721 1 Ar px - 8 0.175780 1 Ar px - + 11 1.204365 1 Ar px 8 -1.076162 1 Ar px + 5 0.305452 1 Ar px + Vector 13 Occ=0.000000D+00 E= 4.698222D-01 - MO Center= -2.1D-15, -4.0D-15, -2.6D-15, r^2= 1.8D+00 + MO Center= -2.0D-15, -3.4D-15, -3.0D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.962865 1 Ar s 3 -1.342781 1 Ar s 14 -0.238746 1 Ar dxx 17 -0.238746 1 Ar dyy 19 -0.238746 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.586085D-01 - MO Center= -7.0D-16, -4.8D-16, 5.6D-17, r^2= 5.8D-01 + MO Center= -4.1D-16, -9.1D-17, -6.9D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.716555 1 Ar dxy 16 -0.205009 1 Ar dxz - + 19 0.955497 1 Ar dzz 14 -0.732529 1 Ar dxx + 17 -0.222968 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 8.586085D-01 - MO Center= 9.2D-17, -2.1D-16, -8.5D-16, r^2= 5.8D-01 + MO Center= -4.2D-16, -1.0D-15, -1.5D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.544304 1 Ar dyz 16 -0.755884 1 Ar dxz - + 17 0.973909 1 Ar dyy 14 -0.679041 1 Ar dxx + 19 -0.294868 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 8.586085D-01 - MO Center= -8.9D-16, -4.7D-16, -4.2D-16, r^2= 5.8D-01 + MO Center= -6.1D-16, -3.9D-16, 2.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.517733 1 Ar dxz 18 0.780066 1 Ar dyz - + 15 1.457650 1 Ar dxy 16 -0.825877 1 Ar dxz + 18 -0.438158 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 8.586085D-01 - MO Center= -9.3D-16, -3.4D-17, -5.9D-16, r^2= 5.8D-01 + MO Center= -7.5D-18, -5.0D-17, -2.9D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.949386 1 Ar dxx 19 -0.745311 1 Ar dzz - 17 -0.204075 1 Ar dyy - + 16 1.342027 1 Ar dxz 18 -0.991291 1 Ar dyz + 15 0.463321 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 8.586085D-01 - MO Center= -5.1D-17, -1.0D-15, -2.8D-16, r^2= 5.8D-01 + MO Center= -6.2D-16, -6.1D-16, -1.0D-15, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.962664 1 Ar dyy 19 -0.656406 1 Ar dzz - 14 -0.306258 1 Ar dxx 16 0.287770 1 Ar dxz - + 18 1.350301 1 Ar dyz 15 0.812609 1 Ar dxy + 16 0.714741 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.170103D+00 - MO Center= 1.0D-16, 1.5D-17, 5.8D-17, r^2= 6.6D-01 + MO Center= 1.2D-17, 6.5D-17, -3.2D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.805506 1 Ar s 14 -2.026666 1 Ar dxx 17 -2.026666 1 Ar dyy 19 -2.026666 1 Ar dzz 4 0.926850 1 Ar s 2 0.657931 1 Ar s 1 -0.188454 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.27E-4 2.29E-4 2.32E-4 4.64E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.60E-2 2.55E-2 2.55E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.11 0.11 0.11 0.11 0.11 0.11 2.27E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 3.20E-2 3.30E-2 3.40E-2 3.31E-2 3.45E-2 3.55E-2 6.45E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 1.80E-2 2.25E-2 2.60E-2 2.19E-2 2.25E-2 2.31E-2 4.20E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.70E-2 1.85E-2 2.00E-2 1.72E-2 1.76E-2 1.80E-2 3.28E-4 0.0 0.0 0.0 +dft:excf 40 47 55 8.00E-3 1.05E-2 1.20E-2 9.81E-3 1.02E-2 1.09E-2 1.98E-4 0.0 0.0 0.0 +dft:diag 6 6 6 2.00E-3 2.00E-3 2.00E-3 4.19E-4 4.20E-4 4.21E-4 7.02E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.80E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 5.10E-4 5.11E-4 5.13E-4 1.03E-4 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.50E-3 2.00E-3 1.80E-3 1.80E-3 1.80E-3 3.61E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.11 0.11 0.11 0.11 0.11 0.11 2.28E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 2.00E-3 2.50E-3 3.00E-3 1.13E-3 1.17E-3 1.19E-3 2.89E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.75E-3 5.00E-3 4.67E-3 4.71E-3 4.72E-3 4.72E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.14 0.14 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 +dft:total 1 1 1 0.15 0.15 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 1.08D-04s - Task times cpu: 1.2s wall: 1.2s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F T T F 0.000000 1.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -9462,19 +13157,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M11 gradient correction 1.000 + Range-Separation Parameters --------------------------- Alpha : 0.43 Beta : 0.57 Gamma : 0.25 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -9486,7 +13181,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9501,7 +13196,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -9510,25 +13205,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -9537,202 +13219,307 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 4.8 + Time prior to 1st pass: 4.8 - Time after variat. SCF: 31.4 - Time prior to 1st pass: 31.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12860867 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.6655917534 -5.27D+02 1.07D-02 3.79D-01 31.6 - d= 0,ls=0.0,diis 2 -526.6727086879 -7.12D-03 2.37D-03 1.49D-03 31.8 - d= 0,ls=0.0,diis 3 -526.6727889753 -8.03D-05 7.65D-04 1.88D-04 32.0 - d= 0,ls=0.0,diis 4 -526.6728103811 -2.14D-05 9.83D-05 3.93D-06 32.2 - d= 0,ls=0.0,diis 5 -526.6728108085 -4.27D-07 2.62D-06 1.59D-09 32.4 + d= 0,ls=0.0,diis 1 -526.6655917534 -5.27D+02 1.07D-02 3.79D-01 4.8 + d= 0,ls=0.0,diis 2 -526.6727086879 -7.12D-03 2.37D-03 1.49D-03 4.8 + d= 0,ls=0.0,diis 3 -526.6727889753 -8.03D-05 7.65D-04 1.88D-04 4.9 + d= 0,ls=0.0,diis 4 -526.6728103811 -2.14D-05 9.83D-05 3.93D-06 4.9 + d= 0,ls=0.0,diis 5 -526.6728108085 -4.27D-07 2.62D-06 1.59D-09 4.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -526.672810808522 - One electron energy = -727.642649575097 + Total DFT energy = -526.672810808521 + One electron energy = -727.642649575095 Coulomb energy = 230.971294186416 Exchange-Corr. energy = -30.001455419842 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000121243 - Total iterative time = 1.0s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.156012D+02 - MO Center= 1.4D-19, -1.5D-19, -2.9D-18, r^2= 2.8D-03 + MO Center= -1.3D-18, 3.7D-20, -5.3D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996372 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.124721D+01 - MO Center= 3.3D-17, 4.2D-17, 5.7D-17, r^2= 5.8D-02 + MO Center= -2.7D-17, 7.7D-17, 2.5D-16, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.040548 1 Ar s 1 -0.309377 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.846799D+00 - MO Center= -9.7D-18, 1.2D-17, 7.0D-18, r^2= 5.0D-02 + MO Center= -9.7D-17, -9.4D-17, -6.1D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.710354 1 Ar py 5 -0.539648 1 Ar px - 7 -0.441169 1 Ar pz - + 7 0.655416 1 Ar pz 5 0.563070 1 Ar px + 6 0.493796 1 Ar py + Vector 4 Occ=2.000000D+00 E=-8.846799D+00 - MO Center= -5.6D-17, -6.5D-17, -5.0D-17, r^2= 5.0D-02 + MO Center= 9.2D-17, 3.9D-17, -1.1D-16, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.696376 1 Ar py 5 0.522175 1 Ar px - 7 0.482542 1 Ar pz - + 7 0.744800 1 Ar pz 5 -0.558796 1 Ar px + 6 -0.351385 1 Ar py + Vector 5 Occ=2.000000D+00 E=-8.846799D+00 - MO Center= 2.0D-17, -8.8D-18, -1.7D-17, r^2= 5.0D-02 + MO Center= 2.2D-17, -3.3D-17, -2.2D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.750317 1 Ar pz 5 -0.653120 1 Ar px - + 6 0.789396 1 Ar py 5 -0.600958 1 Ar px + Vector 6 Occ=2.000000D+00 E=-1.049122D+00 - MO Center= 1.6D-16, 3.3D-16, 2.9D-16, r^2= 6.6D-01 + MO Center= 2.6D-16, 9.3D-17, 6.0D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.659557 1 Ar s 4 0.473011 1 Ar s 2 0.406452 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-4.959276D-01 - MO Center= 1.3D-16, -1.4D-16, -7.4D-17, r^2= 9.5D-01 + MO Center= 2.2D-17, -7.9D-17, -1.7D-16, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.599595 1 Ar py 8 -0.537016 1 Ar px - 12 0.255542 1 Ar py 6 -0.235674 1 Ar py - 11 -0.228871 1 Ar px 5 0.211077 1 Ar px - + 10 0.738215 1 Ar pz 13 0.314620 1 Ar pz + 7 -0.290159 1 Ar pz 9 -0.258399 1 Ar py + 8 -0.196431 1 Ar px + Vector 8 Occ=2.000000D+00 E=-4.959276D-01 - MO Center= -3.3D-16, -3.1D-16, -1.0D-16, r^2= 9.5D-01 + MO Center= -1.3D-17, -1.3D-16, -8.0D-17, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.561907 1 Ar px 9 0.523438 1 Ar py - 10 0.246150 1 Ar pz 11 0.239479 1 Ar px - 12 0.223084 1 Ar py 5 -0.220861 1 Ar px - 6 -0.205740 1 Ar py - + 9 0.763901 1 Ar py 12 0.325567 1 Ar py + 6 -0.300256 1 Ar py 10 0.249367 1 Ar pz + Vector 9 Occ=2.000000D+00 E=-4.959276D-01 - MO Center= 7.4D-17, 1.8D-17, -6.8D-17, r^2= 9.5D-01 + MO Center= -1.9D-16, -4.0D-17, -2.9D-18, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.766362 1 Ar pz 13 0.326616 1 Ar pz - 7 -0.301223 1 Ar pz 8 -0.214921 1 Ar px - + 8 0.779194 1 Ar px 11 0.332085 1 Ar px + 5 -0.306267 1 Ar px 10 0.207777 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 5.316522D-01 - MO Center= 4.6D-15, 2.8D-15, -1.1D-15, r^2= 2.5D+00 + MO Center= 1.6D-15, 1.4D-15, -9.6D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.012202 1 Ar px 8 -0.895609 1 Ar px - 12 0.621350 1 Ar py 9 -0.549778 1 Ar py - 5 0.252600 1 Ar px 13 -0.224520 1 Ar pz - 10 0.198658 1 Ar pz 6 0.155061 1 Ar py - + 11 0.860772 1 Ar px 8 -0.761622 1 Ar px + 12 0.609817 1 Ar py 13 -0.590113 1 Ar pz + 9 -0.539574 1 Ar py 10 0.522139 1 Ar pz + 5 0.214810 1 Ar px 6 0.152183 1 Ar py + Vector 11 Occ=0.000000D+00 E= 5.316522D-01 - MO Center= -1.8D-15, 2.7D-15, 4.2D-16, r^2= 2.5D+00 + MO Center= 3.2D-15, -1.5D-15, 3.1D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.036250 1 Ar py 9 -0.916886 1 Ar py - 11 -0.614842 1 Ar px 8 0.544020 1 Ar px - 6 0.258601 1 Ar py 5 -0.153437 1 Ar px - + 11 0.823126 1 Ar px 13 0.791822 1 Ar pz + 8 -0.728312 1 Ar px 10 -0.700613 1 Ar pz + 12 -0.395627 1 Ar py 9 0.350056 1 Ar py + 5 0.205415 1 Ar px 7 0.197603 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 5.316522D-01 - MO Center= 7.8D-16, 1.5D-16, 3.7D-15, r^2= 2.5D+00 + MO Center= -1.1D-15, 5.0D-15, 3.5D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.183822 1 Ar pz 10 -1.047460 1 Ar pz - 7 0.295429 1 Ar pz 11 0.241774 1 Ar px - 8 -0.213924 1 Ar px - + 12 0.965733 1 Ar py 9 -0.854492 1 Ar py + 13 0.697011 1 Ar pz 10 -0.616724 1 Ar pz + 6 0.241004 1 Ar py 11 -0.206333 1 Ar px + 8 0.182566 1 Ar px 7 0.173943 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 6.304208D-01 - MO Center= -3.6D-15, -5.4D-15, -2.8D-15, r^2= 1.7D+00 + MO Center= -3.7D-15, -4.7D-15, -5.6D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.954394 1 Ar s 3 -1.333601 1 Ar s 14 -0.258018 1 Ar dxx 17 -0.258018 1 Ar dyy 19 -0.258018 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.057358D+00 - MO Center= 3.3D-16, -1.9D-16, -3.3D-17, r^2= 5.8D-01 + MO Center= -2.3D-16, -5.9D-17, -2.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.647007 1 Ar dxy 18 -0.369212 1 Ar dyz - 17 0.223453 1 Ar dyy - + 19 0.996733 1 Ar dzz 14 -0.540843 1 Ar dxx + 17 -0.455891 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 1.057358D+00 - MO Center= -1.2D-16, 2.8D-16, -9.4D-17, r^2= 5.8D-01 + MO Center= 7.0D-17, -1.8D-16, -5.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.294044 1 Ar dxz 18 -0.579128 1 Ar dyz - 17 0.526434 1 Ar dyy 19 -0.383324 1 Ar dzz - 15 -0.317742 1 Ar dxy - + 17 -0.871501 1 Ar dyy 14 0.819351 1 Ar dxx + 15 -0.267686 1 Ar dxy 18 -0.185246 1 Ar dyz + 16 -0.163980 1 Ar dxz + Vector 16 Occ=0.000000D+00 E= 1.057358D+00 - MO Center= -4.9D-18, -1.3D-16, -9.3D-18, r^2= 5.8D-01 + MO Center= 8.4D-17, 3.9D-17, 1.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.044985 1 Ar dxz 17 -0.763963 1 Ar dyy - 14 0.448441 1 Ar dxx 15 0.356450 1 Ar dxy - 19 0.315522 1 Ar dzz - + 15 1.426470 1 Ar dxy 18 0.757298 1 Ar dyz + 16 0.511077 1 Ar dxz 14 0.188666 1 Ar dxx + 17 -0.171304 1 Ar dyy + Vector 17 Occ=0.000000D+00 E= 1.057358D+00 - MO Center= -5.3D-17, 2.8D-17, 9.5D-18, r^2= 5.8D-01 + MO Center= 6.2D-18, 6.4D-18, 2.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.585752 1 Ar dyz 16 0.385692 1 Ar dxz - 17 0.297128 1 Ar dyy 15 0.242873 1 Ar dxy - 19 -0.205112 1 Ar dzz - + 18 1.473903 1 Ar dyz 15 -0.873160 1 Ar dxy + 16 0.230767 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 1.057358D+00 - MO Center= 2.6D-17, -3.8D-18, 4.8D-17, r^2= 5.8D-01 + MO Center= 6.6D-17, -2.7D-17, 1.4D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.869064 1 Ar dxx 19 -0.837243 1 Ar dzz - 16 -0.289476 1 Ar dxz - + 16 1.630517 1 Ar dxz 18 -0.464918 1 Ar dyz + 15 -0.349977 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.289545D+00 - MO Center= 6.7D-18, 4.2D-17, 7.7D-18, r^2= 6.5D-01 + MO Center= 2.4D-18, 1.9D-17, 3.3D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.824837 1 Ar s 14 -2.024749 1 Ar dxx 17 -2.024749 1 Ar dyy 19 -2.024749 1 Ar dzz 4 0.910968 1 Ar s 2 0.682733 1 Ar s 1 -0.198335 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.27E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.50E-2 2.60E-2 2.52E-2 2.52E-2 2.52E-2 2.52E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.13 0.13 0.13 0.14 0.14 0.14 2.71E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 3.30E-2 3.55E-2 3.90E-2 3.39E-2 3.47E-2 3.57E-2 6.49E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 2.20E-2 2.32E-2 2.40E-2 2.18E-2 2.24E-2 2.36E-2 4.29E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.30E-2 1.62E-2 1.90E-2 1.73E-2 1.77E-2 1.86E-2 3.39E-4 0.0 0.0 0.0 +dft:excf 40 47 55 7.00E-3 9.50E-3 1.10E-2 9.78E-3 1.02E-2 1.07E-2 1.95E-4 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 7.50E-4 1.00E-3 4.05E-4 4.06E-4 4.06E-4 6.77E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.74E-5 3.91E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 5.12E-4 5.13E-4 5.15E-4 1.03E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.82E-3 1.82E-3 1.82E-3 3.65E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.13 0.13 0.13 0.14 0.14 0.14 2.72E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.13E-3 1.17E-3 1.18E-3 2.88E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.75E-3 5.00E-3 4.81E-3 4.85E-3 4.86E-3 4.86E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft:total 1 1 1 0.17 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 1.08D-04s - Task times cpu: 1.0s wall: 1.0s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F T T F 0.000000 1.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -9751,19 +13538,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + LC-wPBE(h)Exchange Functional 1.000 + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.30 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -9775,7 +13562,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9790,7 +13577,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -9799,25 +13586,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 WPBE Exchange (E Weintraub, TM Henderson, GE Scuseria, J.Chem.Theory.Comput. 5, 754 (2009) doi:10.1021/ct800530u) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.30 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -9826,193 +13600,306 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 5.0 + Time prior to 1st pass: 5.0 - Time after variat. SCF: 32.4 - Time prior to 1st pass: 32.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12860867 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.5913055456 -5.27D+02 6.81D-03 1.96D-01 32.7 - d= 0,ls=0.0,diis 2 -526.5945526403 -3.25D-03 1.23D-03 5.81D-04 32.9 - d= 0,ls=0.0,diis 3 -526.5945771561 -2.45D-05 3.65D-04 4.51D-05 33.1 - d= 0,ls=0.0,diis 4 -526.5945819522 -4.80D-06 4.44D-05 7.58D-07 33.3 - d= 0,ls=0.0,diis 5 -526.5945820380 -8.58D-08 1.25D-06 3.85D-10 33.5 + d= 0,ls=0.0,diis 1 -526.5913055456 -5.27D+02 6.81D-03 1.96D-01 5.0 + d= 0,ls=0.0,diis 2 -526.5945526403 -3.25D-03 1.23D-03 5.81D-04 5.0 + d= 0,ls=0.0,diis 3 -526.5945771561 -2.45D-05 3.65D-04 4.51D-05 5.0 + d= 0,ls=0.0,diis 4 -526.5945819522 -4.80D-06 4.44D-05 7.58D-07 5.1 + d= 0,ls=0.0,diis 5 -526.5945820380 -8.58D-08 1.25D-06 3.85D-10 5.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F Total DFT energy = -526.594582037970 - One electron energy = -727.847869155548 - Coulomb energy = 231.197535945903 + One electron energy = -727.847869155547 + Coulomb energy = 231.197535945902 Exchange-Corr. energy = -29.944248828325 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000117372 - Total iterative time = 1.1s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.143584D+02 - MO Center= 1.9D-18, -5.4D-19, -3.9D-18, r^2= 2.8D-03 + MO Center= -8.6D-19, 1.5D-18, 1.7D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996257 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.095745D+01 - MO Center= -8.9D-17, -3.6D-17, 1.0D-16, r^2= 5.8D-02 + MO Center= 5.3D-17, 3.3D-18, -1.1D-16, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.044599 1 Ar s 1 -0.310856 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.578200D+00 - MO Center= 4.0D-17, 3.3D-17, 3.1D-17, r^2= 5.0D-02 + MO Center= -3.9D-17, 3.3D-17, 4.7D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.908155 1 Ar px 6 0.345158 1 Ar py - 7 0.215481 1 Ar pz - + 5 0.711917 1 Ar px 7 -0.631973 1 Ar pz + 6 -0.289992 1 Ar py + Vector 4 Occ=2.000000D+00 E=-8.578200D+00 - MO Center= 1.7D-17, 7.4D-17, -9.5D-17, r^2= 5.0D-02 + MO Center= -3.8D-18, 1.1D-17, 5.2D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.893135 1 Ar pz 6 -0.436466 1 Ar py - + 7 0.746812 1 Ar pz 5 0.657578 1 Ar px + Vector 5 Occ=2.000000D+00 E=-8.578200D+00 - MO Center= 3.5D-17, -2.4D-17, -4.4D-17, r^2= 5.0D-02 + MO Center= -5.0D-19, -2.7D-17, 7.2D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.825030 1 Ar py 5 -0.404286 1 Ar px - 7 0.382347 1 Ar pz - + 6 0.951863 1 Ar py 5 0.225999 1 Ar px + 7 -0.182190 1 Ar pz + Vector 6 Occ=2.000000D+00 E=-1.012749D+00 - MO Center= -1.6D-16, -5.1D-17, -2.5D-16, r^2= 6.6D-01 + MO Center= 1.2D-17, -1.1D-16, 1.4D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.637699 1 Ar s 4 0.469291 1 Ar s 2 0.400470 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-4.818123D-01 - MO Center= 2.8D-16, 3.8D-16, 8.8D-17, r^2= 9.4D-01 + MO Center= -3.3D-18, 1.3D-17, 8.4D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.568791 1 Ar py 8 0.548956 1 Ar px - 12 0.237072 1 Ar py 11 0.228805 1 Ar px - 6 -0.223500 1 Ar py 5 -0.215706 1 Ar px - 10 0.182588 1 Ar pz - + 8 0.581348 1 Ar px 9 0.413226 1 Ar py + 10 0.386643 1 Ar pz 11 0.242306 1 Ar px + 5 -0.228434 1 Ar px 12 0.172233 1 Ar py + 6 -0.162373 1 Ar py 13 0.161153 1 Ar pz + 7 -0.151927 1 Ar pz + Vector 8 Occ=2.000000D+00 E=-4.818123D-01 - MO Center= -3.4D-17, -5.8D-18, 4.1D-17, r^2= 9.4D-01 + MO Center= 4.6D-17, -5.1D-17, 2.7D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.597192 1 Ar px 9 -0.528724 1 Ar py - 11 0.248910 1 Ar px 5 -0.234660 1 Ar px - 12 -0.220372 1 Ar py 6 0.207756 1 Ar py - + 10 0.704662 1 Ar pz 8 -0.384059 1 Ar px + 13 0.293703 1 Ar pz 7 -0.276889 1 Ar pz + 11 -0.160076 1 Ar px 5 0.150912 1 Ar px + Vector 9 Occ=2.000000D+00 E=-4.818123D-01 - MO Center= -1.0D-16, -1.6D-16, 2.4D-16, r^2= 9.4D-01 + MO Center= -9.7D-18, 1.2D-16, 3.1D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.776434 1 Ar pz 13 0.323618 1 Ar pz - 7 -0.305091 1 Ar pz 9 -0.234823 1 Ar py - + 9 0.687963 1 Ar py 8 -0.415629 1 Ar px + 12 0.286743 1 Ar py 6 -0.270328 1 Ar py + 11 -0.173234 1 Ar px 5 0.163317 1 Ar px + Vector 10 Occ=0.000000D+00 E= 5.451374D-01 - MO Center= -7.4D-17, 5.7D-17, -2.3D-17, r^2= 2.5D+00 + MO Center= -8.5D-16, 1.7D-16, -9.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.178082 1 Ar py 9 -1.037435 1 Ar py - 6 0.291968 1 Ar py 11 -0.272934 1 Ar px - 8 0.240350 1 Ar px - + 13 0.907528 1 Ar pz 10 -0.799181 1 Ar pz + 11 0.787224 1 Ar px 8 -0.693240 1 Ar px + 7 0.224916 1 Ar pz 5 0.195100 1 Ar px + Vector 11 Occ=0.000000D+00 E= 5.451374D-01 - MO Center= 1.2D-15, 3.6D-16, -1.7D-17, r^2= 2.5D+00 + MO Center= -5.3D-16, -8.5D-16, 2.7D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.177484 1 Ar px 8 -1.036907 1 Ar px - 5 0.291820 1 Ar px 12 0.274989 1 Ar py - 9 -0.242159 1 Ar py - + 12 1.040629 1 Ar py 9 -0.916391 1 Ar py + 11 0.540067 1 Ar px 8 -0.475590 1 Ar px + 13 -0.300391 1 Ar pz 10 0.264528 1 Ar pz + 6 0.257903 1 Ar py + Vector 12 Occ=0.000000D+00 E= 5.451374D-01 - MO Center= -3.6D-19, 5.6D-17, -7.5D-18, r^2= 2.5D+00 + MO Center= -4.5D-16, 2.5D-16, 4.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.208156 1 Ar pz 10 -1.063918 1 Ar pz - 7 0.299421 1 Ar pz - + 11 0.743923 1 Ar px 13 -0.742277 1 Ar pz + 8 -0.655108 1 Ar px 10 0.653658 1 Ar pz + 12 -0.600350 1 Ar py 9 0.528676 1 Ar py + 5 0.184369 1 Ar px 7 -0.183961 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 6.590581D-01 - MO Center= -1.2D-15, -1.3D-16, -5.4D-17, r^2= 1.7D+00 + MO Center= 1.6D-15, 4.0D-16, 2.5D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.955372 1 Ar s 3 -1.328636 1 Ar s 14 -0.260875 1 Ar dxx 17 -0.260875 1 Ar dyy 19 -0.260875 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.044337D+00 - MO Center= 1.7D-16, -1.5D-16, 5.7D-17, r^2= 5.8D-01 + MO Center= 3.2D-17, 6.2D-17, 4.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.998109 1 Ar dxx 17 -0.552294 1 Ar dyy - 19 -0.445815 1 Ar dzz - + 17 0.996335 1 Ar dyy 19 -0.572246 1 Ar dzz + 14 -0.424089 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 1.044337D+00 - MO Center= -6.2D-18, -3.6D-17, 3.0D-17, r^2= 5.8D-01 + MO Center= 8.0D-17, -3.2D-18, 1.8D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.895125 1 Ar dzz 17 0.833649 1 Ar dyy - + 14 0.905621 1 Ar dxx 19 -0.820082 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 1.044337D+00 - MO Center= -3.2D-17, -7.7D-17, -4.5D-17, r^2= 5.8D-01 + MO Center= -1.0D-16, 7.7D-17, 2.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.688380 1 Ar dyz 15 0.288246 1 Ar dxy - 16 0.257465 1 Ar dxz - + 15 1.588266 1 Ar dxy 18 -0.493797 1 Ar dyz + 16 -0.483298 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 1.044337D+00 - MO Center= -9.8D-17, 5.4D-18, 1.5D-16, r^2= 5.8D-01 + MO Center= 2.0D-16, -1.7D-16, -4.0D-19, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.712429 1 Ar dxz 18 -0.247602 1 Ar dyz - + 16 1.309146 1 Ar dxz 18 -1.133144 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 1.044337D+00 - MO Center= 1.9D-17, -4.0D-16, -9.8D-18, r^2= 5.8D-01 + MO Center= 9.4D-17, 1.0D-16, -6.6D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.706058 1 Ar dxy 18 -0.296761 1 Ar dyz - + 18 1.213322 1 Ar dyz 16 1.025944 1 Ar dxz + 15 0.689413 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.337331D+00 - MO Center= 5.1D-17, -9.4D-17, -4.9D-17, r^2= 6.5D-01 + MO Center= 3.4D-18, -6.8D-17, -1.3D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.830257 1 Ar s 14 -2.024376 1 Ar dxx 17 -2.024376 1 Ar dyy 19 -2.024376 1 Ar dzz 4 0.910787 1 Ar s 2 0.680093 1 Ar s 1 -0.197761 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.27E-4 2.29E-4 4.58E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.40E-2 2.50E-2 2.55E-2 2.55E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.12 0.12 0.12 0.13 0.13 0.13 2.51E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 1.50E-2 1.57E-2 1.70E-2 1.43E-2 1.45E-2 1.48E-2 2.47E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 1.70E-2 2.05E-2 2.20E-2 1.83E-2 1.98E-2 2.06E-2 3.44E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.10E-2 1.57E-2 1.90E-2 1.70E-2 1.76E-2 1.88E-2 3.13E-4 0.0 0.0 0.0 +dft:excf 35 47 60 2.30E-2 2.52E-2 2.70E-2 2.36E-2 2.49E-2 2.64E-2 4.40E-4 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 4.06E-4 4.07E-4 4.07E-4 6.79E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.77E-5 3.84E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 2.00E-3 2.00E-3 2.00E-3 5.20E-4 5.22E-4 5.24E-4 1.05E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.83E-3 1.83E-3 1.83E-3 3.65E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.12 0.12 0.12 0.13 0.13 0.13 2.52E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 3.00E-3 3.00E-3 3.00E-3 1.14E-3 1.17E-3 1.19E-3 2.90E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 4.00E-3 5.00E-3 4.78E-3 4.82E-3 4.83E-3 4.83E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.15 0.16 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 +dft:total 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 1.34D-04s - Task times cpu: 1.1s wall: 1.1s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F T T F 0.000000 1.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -10030,12 +13917,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + VS98 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -10047,7 +13933,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10062,7 +13948,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10071,17 +13957,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 VS98 Exchange (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -10090,190 +13971,310 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 5.1 + Time prior to 1st pass: 5.1 - Time after variat. SCF: 33.6 - Time prior to 1st pass: 33.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.7491336590 -5.27D+02 7.83D-03 3.16D-01 33.8 - d= 0,ls=0.0,diis 2 -526.7533106853 -4.18D-03 1.39D-03 6.15D-04 34.0 - d= 0,ls=0.0,diis 3 -526.7533380984 -2.74D-05 6.52D-04 1.29D-04 34.2 - d= 0,ls=0.0,diis 4 -526.7533541376 -1.60D-05 6.87D-05 2.14D-06 34.4 - d= 0,ls=0.0,diis 5 -526.7533543522 -2.15D-07 1.13D-07 4.64D-12 34.6 + d= 0,ls=0.0,diis 1 -526.7491336585 -5.27D+02 7.83D-03 3.16D-01 5.2 + d= 0,ls=0.0,diis 2 -526.7533106849 -4.18D-03 1.39D-03 6.15D-04 5.2 + d= 0,ls=0.0,diis 3 -526.7533380980 -2.74D-05 6.52D-04 1.29D-04 5.2 + d= 0,ls=0.0,diis 4 -526.7533541372 -1.60D-05 6.87D-05 2.14D-06 5.2 + d= 0,ls=0.0,diis 5 -526.7533543518 -2.15D-07 1.13D-07 4.64D-12 5.2 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -526.753354352227 - One electron energy = -728.071740369999 - Coulomb energy = 231.436231946335 - Exchange-Corr. energy = -30.117845928563 + Total DFT energy = -526.753354351802 + One electron energy = -728.071740369823 + Coulomb energy = 231.436231946575 + Exchange-Corr. energy = -30.117845928555 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000112806 - Total iterative time = 1.0s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.144782D+02 - MO Center= 3.8D-18, 3.9D-18, -4.3D-19, r^2= 2.8D-03 + MO Center= 1.3D-18, 5.9D-19, -2.1D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.995833 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.092253D+01 - MO Center= 4.3D-17, -6.3D-19, 8.9D-17, r^2= 5.8D-02 + MO Center= -8.1D-18, -9.7D-17, -5.9D-17, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.043486 1 Ar s 1 -0.311376 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-8.541020D+00 - MO Center= -5.7D-17, 7.9D-18, -1.6D-17, r^2= 5.0D-02 + MO Center= 1.7D-17, 3.9D-18, 2.2D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.981719 1 Ar px 7 -0.160939 1 Ar pz - + 7 0.701605 1 Ar pz 5 0.690090 1 Ar px + Vector 4 Occ=2.000000D+00 E=-8.541020D+00 - MO Center= -2.9D-17, -6.9D-17, -1.1D-16, r^2= 5.0D-02 + MO Center= 6.3D-18, 5.7D-18, -3.1D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.944852 1 Ar pz 6 0.272777 1 Ar py - 5 0.150795 1 Ar px - + 6 0.906327 1 Ar py 5 0.370903 1 Ar px + 7 -0.175767 1 Ar pz + Vector 5 Occ=2.000000D+00 E=-8.541020D+00 - MO Center= 1.2D-17, -1.7D-17, -1.7D-17, r^2= 5.0D-02 + MO Center= -3.1D-17, -2.8D-18, 4.2D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.956696 1 Ar py 7 -0.266918 1 Ar pz - + 7 0.683190 1 Ar pz 5 -0.613268 1 Ar px + 6 0.383466 1 Ar py + Vector 6 Occ=2.000000D+00 E=-8.673534D-01 - MO Center= 2.2D-16, -2.2D-16, -7.8D-17, r^2= 6.6D-01 + MO Center= 1.9D-16, -1.2D-16, 7.2D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.634133 1 Ar s 4 0.462509 1 Ar s 2 0.401372 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-3.523529D-01 - MO Center= 2.4D-16, 2.0D-17, 3.2D-17, r^2= 9.3D-01 + MO Center= -2.0D-16, 3.6D-17, 5.8D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.729403 1 Ar py 8 0.328923 1 Ar px - 12 0.295912 1 Ar py 6 -0.286508 1 Ar py - 10 0.165803 1 Ar pz - + 8 0.785542 1 Ar px 11 0.318686 1 Ar px + 5 -0.308560 1 Ar px 9 0.180653 1 Ar py + Vector 8 Occ=2.000000D+00 E=-3.523529D-01 - MO Center= -3.6D-16, 1.9D-16, -1.0D-16, r^2= 9.3D-01 + MO Center= -5.4D-17, 2.5D-16, -4.9D-18, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.733458 1 Ar px 9 -0.350054 1 Ar py - 11 0.297557 1 Ar px 5 -0.288101 1 Ar px - + 9 0.668075 1 Ar py 10 0.464614 1 Ar pz + 12 0.271031 1 Ar py 6 -0.262419 1 Ar py + 13 0.188489 1 Ar pz 7 -0.182500 1 Ar pz + Vector 9 Occ=2.000000D+00 E=-3.523529D-01 - MO Center= 3.5D-17, 7.4D-17, -3.0D-17, r^2= 9.3D-01 + MO Center= -1.0D-16, 2.2D-16, -1.5D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.795618 1 Ar pz 13 0.322774 1 Ar pz - 7 -0.312518 1 Ar pz - + 10 0.658669 1 Ar pz 9 -0.434453 1 Ar py + 13 0.267216 1 Ar pz 7 -0.258724 1 Ar pz + 8 0.212403 1 Ar px 12 -0.176253 1 Ar py + 6 0.170653 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.732144D-01 - MO Center= -1.2D-17, 2.9D-16, -9.6D-17, r^2= 2.5D+00 + MO Center= 3.6D-16, 7.3D-18, -4.4D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.205680 1 Ar py 9 -1.055680 1 Ar py - 6 0.296739 1 Ar py - + 11 1.172719 1 Ar px 8 -1.026820 1 Ar px + 5 0.288626 1 Ar px 13 -0.238686 1 Ar pz + 10 0.208991 1 Ar pz 12 0.192422 1 Ar py + 9 -0.168483 1 Ar py + Vector 11 Occ=0.000000D+00 E= 4.732144D-01 - MO Center= 5.9D-18, -1.8D-16, -2.2D-15, r^2= 2.5D+00 + MO Center= 5.4D-17, 1.4D-16, 7.9D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.205259 1 Ar pz 10 -1.055311 1 Ar pz - 7 0.296635 1 Ar pz - + 13 1.172641 1 Ar pz 10 -1.026752 1 Ar pz + 7 0.288607 1 Ar pz 12 0.232287 1 Ar py + 9 -0.203388 1 Ar py 11 0.200556 1 Ar px + 8 -0.175605 1 Ar px + Vector 12 Occ=0.000000D+00 E= 4.732144D-01 - MO Center= 4.2D-15, 1.4D-16, -2.0D-16, r^2= 2.5D+00 + MO Center= 3.2D-16, -1.6D-15, 2.5D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.210867 1 Ar px 8 -1.060221 1 Ar px - 5 0.298015 1 Ar px - + 12 1.174004 1 Ar py 9 -1.027945 1 Ar py + 6 0.288942 1 Ar py 11 -0.231894 1 Ar px + 8 0.203044 1 Ar px 13 -0.192896 1 Ar pz + 10 0.168898 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 5.658606D-01 - MO Center= -4.2D-15, -2.5D-16, 2.4D-15, r^2= 1.7D+00 + MO Center= -9.2D-16, 1.5D-15, -9.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.948250 1 Ar s 3 -1.361618 1 Ar s 14 -0.242513 1 Ar dxx 17 -0.242513 1 Ar dyy 19 -0.242513 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.152768D-01 - MO Center= -2.4D-16, -2.6D-18, 2.1D-17, r^2= 5.8D-01 + MO Center= -2.8D-17, -1.3D-16, -3.2D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.729128 1 Ar dxz - + 19 0.949030 1 Ar dzz 17 -0.746200 1 Ar dyy + 14 -0.202830 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 9.152768D-01 - MO Center= -2.5D-17, 7.3D-17, 3.9D-18, r^2= 5.8D-01 + MO Center= -7.0D-18, -5.4D-17, -4.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.630464 1 Ar dxy 18 -0.504509 1 Ar dyz - 17 -0.162717 1 Ar dyy - + 14 0.895933 1 Ar dxx 17 -0.614963 1 Ar dyy + 16 0.505405 1 Ar dxz 18 0.441011 1 Ar dyz + 19 -0.280970 1 Ar dzz 15 0.174460 1 Ar dxy + Vector 16 Occ=0.000000D+00 E= 9.152768D-01 - MO Center= 3.0D-16, -6.9D-17, -2.6D-16, r^2= 5.8D-01 + MO Center= 1.2D-16, 7.1D-17, -1.0D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.894741 1 Ar dxx 19 -0.797692 1 Ar dzz - 18 -0.324904 1 Ar dyz - + 16 1.310272 1 Ar dxz 18 0.911452 1 Ar dyz + 14 -0.370721 1 Ar dxx 17 0.244590 1 Ar dyy + 15 -0.161584 1 Ar dxy + Vector 17 Occ=0.000000D+00 E= 9.152768D-01 - MO Center= 9.2D-17, 1.7D-16, -1.7D-16, r^2= 5.8D-01 + MO Center= 4.7D-17, 7.2D-18, -7.0D-19, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.127007 1 Ar dyz 17 -0.753867 1 Ar dyy - 14 0.421884 1 Ar dxx 19 0.331983 1 Ar dzz - + 15 1.576625 1 Ar dxy 18 -0.516157 1 Ar dyz + 16 0.464642 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 9.152768D-01 - MO Center= 4.8D-17, -8.9D-17, 1.8D-16, r^2= 5.8D-01 + MO Center= 4.4D-19, -2.3D-17, -4.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.167706 1 Ar dyz 17 0.628652 1 Ar dyy - 15 0.567095 1 Ar dxy 19 -0.487624 1 Ar dzz - + 18 1.306406 1 Ar dyz 16 -0.901018 1 Ar dxz + 15 0.675730 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.286703D+00 - MO Center= 1.3D-16, -6.4D-17, -6.2D-17, r^2= 6.6D-01 + MO Center= -1.4D-17, -7.8D-17, -1.5D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.819255 1 Ar s 14 -2.026649 1 Ar dxx 17 -2.026649 1 Ar dyy 19 -2.026649 1 Ar dzz 4 0.929323 1 Ar s 2 0.681157 1 Ar s 1 -0.197710 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.29E-4 2.31E-4 2.32E-4 4.64E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.45E-2 2.50E-2 2.54E-2 2.54E-2 2.54E-2 2.54E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.10 0.10 0.11 0.11 0.11 0.11 2.17E-2 0.0 0.0 0.0 +dft:xcrho 30 47 65 3.30E-2 3.60E-2 4.00E-2 3.37E-2 3.53E-2 3.69E-2 5.67E-4 0.0 0.0 0.0 +dft:tabcd 30 47 65 1.90E-2 2.12E-2 2.50E-2 2.19E-2 2.27E-2 2.38E-2 3.66E-4 0.0 0.0 0.0 +dft:ebf 30 47 65 1.30E-2 1.62E-2 2.00E-2 1.70E-2 1.76E-2 1.84E-2 2.83E-4 0.0 0.0 0.0 +dft:excf 30 47 65 3.00E-3 5.00E-3 9.00E-3 3.83E-3 3.98E-3 4.16E-3 6.39E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 4.02E-4 4.02E-4 4.03E-4 6.72E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.74E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 2.00E-3 2.25E-3 3.00E-3 5.47E-4 5.47E-4 5.48E-4 1.10E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 4.00E-3 5.00E-3 1.84E-3 1.85E-3 1.85E-3 3.69E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.10 0.10 0.11 0.11 0.11 0.11 2.18E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 9.99E-4 1.25E-3 2.00E-3 1.15E-3 1.19E-3 1.21E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 3.25E-3 5.00E-3 4.85E-3 4.88E-3 4.90E-3 4.90E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.13 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +dft:total 1 1 1 0.14 0.15 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 1.34D-04s - Task times cpu: 1.1s wall: 1.1s - - + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 T F F F F 1.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -10291,12 +14292,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN I Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -10308,7 +14309,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10323,7 +14324,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10332,18 +14333,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN1 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -10352,190 +14347,298 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 5.3 + Time prior to 1st pass: 5.3 - Time after variat. SCF: 34.7 - Time prior to 1st pass: 34.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -528.1524558898 -5.28D+02 4.67D-03 6.72D-03 34.9 - d= 0,ls=0.0,diis 2 -528.1531324862 -6.77D-04 9.62D-04 4.02D-04 35.2 - d= 0,ls=0.0,diis 3 -528.1531688255 -3.63D-05 4.36D-05 7.52D-07 35.4 - d= 0,ls=0.0,diis 4 -528.1531688840 -5.85D-08 4.72D-06 5.84D-09 35.6 + d= 0,ls=0.0,diis 1 -528.1524558878 -5.28D+02 4.67D-03 6.72D-03 5.3 + d= 0,ls=0.0,diis 2 -528.1531324843 -6.77D-04 9.62D-04 4.02D-04 5.3 + d= 0,ls=0.0,diis 3 -528.1531688252 -3.63D-05 4.36D-05 7.52D-07 5.3 + d= 0,ls=0.0,diis 4 -528.1531688837 -5.85D-08 4.72D-06 5.84D-09 5.3 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -528.153168883986 - One electron energy = -728.511635072315 - Coulomb energy = 231.936496714290 - Exchange-Corr. energy = -31.578030525961 + Total DFT energy = -528.153168883711 + One electron energy = -728.511635067045 + Coulomb energy = 231.936496709021 + Exchange-Corr. energy = -31.578030525687 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 18.000000110367 - - Total iterative time = 0.9s + Numeric. integr. density = 18.000000110362 + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.186931D+02 - MO Center= 5.4D-18, 2.1D-19, 5.1D-18, r^2= 2.8D-03 + MO Center= -3.2D-18, 2.9D-18, -4.1D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996345 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.238221D+01 - MO Center= -3.9D-17, 6.3D-17, -1.4D-16, r^2= 5.6D-02 + MO Center= -2.5D-17, 1.0D-16, 2.0D-16, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.052995 1 Ar s 1 -0.313827 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-9.638359D+00 - MO Center= 7.7D-17, -3.3D-17, 6.9D-17, r^2= 4.9D-02 + MO Center= -3.4D-17, -3.2D-17, -1.4D-16, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.798971 1 Ar px 7 0.558573 1 Ar pz - 6 -0.214543 1 Ar py - + 7 0.889378 1 Ar pz 6 0.387442 1 Ar py + 5 0.235120 1 Ar px + Vector 4 Occ=2.000000D+00 E=-9.638359D+00 - MO Center= -2.9D-17, -2.0D-17, -2.2D-17, r^2= 4.9D-02 + MO Center= 3.5D-17, 1.5D-17, -4.4D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.922288 1 Ar py 7 0.381329 1 Ar pz - + 5 0.936375 1 Ar px 7 -0.312270 1 Ar pz + Vector 5 Occ=2.000000D+00 E=-9.638359D+00 - MO Center= -2.4D-17, -1.5D-17, 5.0D-17, r^2= 4.9D-02 + MO Center= 2.3D-17, 3.3D-17, 8.9D-18, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.734146 1 Ar pz 5 -0.598058 1 Ar px - 6 -0.315819 1 Ar py - + 6 0.907854 1 Ar py 7 -0.328451 1 Ar pz + 5 -0.253588 1 Ar px + Vector 6 Occ=2.000000D+00 E=-1.332664D+00 - MO Center= 6.6D-18, -1.1D-16, 1.3D-16, r^2= 6.5D-01 + MO Center= 1.6D-16, -2.0D-16, -2.5D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.633561 1 Ar s 4 0.454032 1 Ar s 2 0.389451 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-6.447902D-01 - MO Center= 3.3D-17, 1.1D-16, -5.8D-17, r^2= 9.2D-01 + MO Center= 2.8D-17, 1.3D-16, 7.5D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.809400 1 Ar py 12 0.323530 1 Ar py - 6 -0.311519 1 Ar py - + 9 0.740614 1 Ar py 10 0.340805 1 Ar pz + 12 0.296035 1 Ar py 6 -0.285045 1 Ar py + Vector 8 Occ=2.000000D+00 E=-6.447902D-01 - MO Center= -6.2D-18, -2.7D-17, 2.6D-17, r^2= 9.2D-01 + MO Center= 1.3D-17, -1.2D-16, 1.8D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.810638 1 Ar px 11 0.324025 1 Ar px - 5 -0.311996 1 Ar px - + 10 0.745942 1 Ar pz 9 -0.335511 1 Ar py + 13 0.298165 1 Ar pz 7 -0.287096 1 Ar pz + Vector 9 Occ=2.000000D+00 E=-6.447902D-01 - MO Center= -6.2D-18, -6.5D-17, -1.7D-16, r^2= 9.2D-01 + MO Center= 1.6D-17, 9.8D-17, 1.8D-18, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.813504 1 Ar pz 13 0.325171 1 Ar pz - 7 -0.313099 1 Ar pz - + 8 0.812831 1 Ar px 11 0.324902 1 Ar px + 5 -0.312840 1 Ar px + Vector 10 Occ=0.000000D+00 E= 5.696250D-01 - MO Center= -1.7D-16, 7.0D-16, -2.4D-17, r^2= 2.5D+00 + MO Center= -5.0D-17, 3.1D-16, 2.0D-18, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.191131 1 Ar py 9 -1.039754 1 Ar py - 6 0.287675 1 Ar py 11 -0.229880 1 Ar px - 8 0.200666 1 Ar px - + 12 1.200069 1 Ar py 9 -1.047557 1 Ar py + 6 0.289834 1 Ar py 13 0.155359 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 5.696250D-01 - MO Center= -5.3D-17, -9.3D-18, -5.7D-17, r^2= 2.5D+00 + MO Center= 3.0D-16, 5.1D-17, -3.9D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.188952 1 Ar px 8 -1.037853 1 Ar px - 5 0.287149 1 Ar px 12 0.229340 1 Ar py - 9 -0.200194 1 Ar py - + 13 0.971749 1 Ar pz 10 -0.848253 1 Ar pz + 11 -0.704511 1 Ar px 8 0.614978 1 Ar px + 7 0.234691 1 Ar pz 12 -0.176093 1 Ar py + 5 -0.170149 1 Ar px 9 0.153714 1 Ar py + Vector 12 Occ=0.000000D+00 E= 5.696250D-01 - MO Center= 1.1D-17, -3.3D-17, 5.9D-16, r^2= 2.5D+00 + MO Center= -1.6D-16, 8.9D-17, -2.1D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.210868 1 Ar pz 10 -1.056983 1 Ar pz - 7 0.292442 1 Ar pz - + 11 0.983853 1 Ar px 8 -0.858819 1 Ar px + 13 0.709372 1 Ar pz 10 -0.619221 1 Ar pz + 5 0.237614 1 Ar px 7 0.171323 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 6.873076D-01 - MO Center= 1.9D-16, -6.4D-16, -6.5D-16, r^2= 1.7D+00 + MO Center= -1.0D-16, -4.2D-16, 4.7D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.968763 1 Ar s 3 -1.279843 1 Ar s 14 -0.284432 1 Ar dxx 17 -0.284432 1 Ar dyy 19 -0.284432 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.159221D+00 - MO Center= 4.9D-18, -8.8D-17, 3.1D-17, r^2= 5.8D-01 + MO Center= -2.9D-17, 3.7D-17, 3.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.963312 1 Ar dzz 17 -0.706160 1 Ar dyy - 14 -0.257152 1 Ar dxx - + 15 1.370190 1 Ar dxy 18 -1.032045 1 Ar dyz + 16 0.192032 1 Ar dxz + Vector 15 Occ=0.000000D+00 E= 1.159221D+00 - MO Center= 6.0D-17, -1.7D-16, 3.0D-18, r^2= 5.8D-01 + MO Center= 5.8D-17, -9.2D-17, -5.6D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.727760 1 Ar dxy - + 17 0.987958 1 Ar dyy 19 -0.610232 1 Ar dzz + 14 -0.377726 1 Ar dxx + Vector 16 Occ=0.000000D+00 E= 1.159221D+00 - MO Center= 7.5D-18, -8.1D-17, -9.9D-18, r^2= 5.8D-01 + MO Center= -1.5D-16, 5.2D-18, 8.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.955627 1 Ar dxx 17 -0.698436 1 Ar dyy - 19 -0.257191 1 Ar dzz 16 0.187235 1 Ar dxz - 18 -0.170456 1 Ar dyz - + 14 0.925679 1 Ar dxx 19 -0.787283 1 Ar dzz + Vector 17 Occ=0.000000D+00 E= 1.159221D+00 - MO Center= -1.6D-16, 4.7D-17, 2.8D-17, r^2= 5.8D-01 + MO Center= -1.3D-16, -1.7D-16, -1.4D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.679501 1 Ar dxz 18 -0.359542 1 Ar dyz - + 18 1.367429 1 Ar dyz 15 1.054044 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 1.159221D+00 - MO Center= -4.6D-18, -1.9D-17, 4.8D-17, r^2= 5.8D-01 + MO Center= 1.6D-16, 1.3D-17, 1.4D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.684581 1 Ar dyz 16 0.375556 1 Ar dxz - + 16 1.717211 1 Ar dxz 18 0.210418 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.630432D+00 - MO Center= -2.2D-19, -9.2D-18, 7.3D-18, r^2= 6.3D-01 + MO Center= -5.5D-18, 2.0D-18, -3.0D-18, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.847165 1 Ar s 14 -2.021063 1 Ar dxx 17 -2.021063 1 Ar dyy 19 -2.021063 1 Ar dzz 4 0.889427 1 Ar s 2 0.673452 1 Ar s 1 -0.196217 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.80E-4 1.81E-4 1.82E-4 4.55E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.42E-2 2.50E-2 2.55E-2 2.55E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 4 4 4 4.10E-2 4.12E-2 4.20E-2 4.10E-2 4.10E-2 4.10E-2 1.03E-2 0.0 0.0 0.0 +dft:xcrho 32 38 44 2.00E-3 4.75E-3 7.00E-3 4.78E-3 4.97E-3 5.19E-3 1.18E-4 0.0 0.0 0.0 +dft:tabcd 32 38 44 1.00E-3 2.25E-3 3.00E-3 3.38E-3 3.50E-3 3.65E-3 8.30E-5 0.0 0.0 0.0 +dft:ebf 32 38 44 6.00E-3 7.50E-3 9.00E-3 4.41E-3 4.62E-3 4.82E-3 1.10E-4 0.0 0.0 0.0 +dft:excf 32 38 44 3.00E-3 4.75E-3 7.00E-3 5.42E-3 5.58E-3 5.75E-3 1.31E-4 0.0 0.0 0.0 +dft:diag 5 5 5 1.00E-3 1.00E-3 1.00E-3 3.37E-4 3.38E-4 3.40E-4 6.80E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.00E-5 3.11E-5 3.22E-5 8.05E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 0.0 0.0 0.0 4.02E-4 4.03E-4 4.04E-4 1.01E-4 0.0 0.0 0.0 +dft:diis 4 4 4 9.99E-4 1.00E-3 1.00E-3 1.43E-3 1.43E-3 1.43E-3 3.58E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 4.20E-2 4.20E-2 4.20E-2 4.14E-2 4.14E-2 4.14E-2 1.04E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 9.99E-4 1.00E-3 1.00E-3 8.97E-4 9.30E-4 9.43E-4 2.86E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 4.00E-3 4.58E-3 4.62E-3 4.63E-3 4.63E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.00E-2 7.32E-2 7.50E-2 7.58E-2 7.58E-2 7.58E-2 7.58E-2 0.0 0.0 0.0 +dft:total 1 1 1 7.60E-2 8.02E-2 8.20E-2 8.50E-2 8.50E-2 8.50E-2 8.50E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.18D+02 + with a timing overhead of 6.54D-05s - Task times cpu: 1.0s wall: 1.0s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 1.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -10553,12 +14656,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN I RPA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -10570,7 +14673,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10585,7 +14688,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10594,18 +14697,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN1RPA Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -10614,196 +14711,303 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 5.4 + Time prior to 1st pass: 5.4 - Time after variat. SCF: 35.7 - Time prior to 1st pass: 35.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -528.5185388708 -5.29D+02 5.12D-03 7.76D-03 36.0 - d= 0,ls=0.0,diis 2 -528.5193546305 -8.16D-04 1.04D-03 4.81D-04 36.2 - d= 0,ls=0.0,diis 3 -528.5193977486 -4.31D-05 5.06D-05 9.43D-07 36.4 - d= 0,ls=0.0,diis 4 -528.5193978186 -7.00D-08 5.46D-06 7.61D-09 36.6 + d= 0,ls=0.0,diis 1 -528.5185388658 -5.29D+02 5.12D-03 7.76D-03 5.4 + d= 0,ls=0.0,diis 2 -528.5193546258 -8.16D-04 1.04D-03 4.81D-04 5.4 + d= 0,ls=0.0,diis 3 -528.5193977483 -4.31D-05 5.05D-05 9.43D-07 5.4 + d= 0,ls=0.0,diis 4 -528.5193978183 -7.00D-08 5.46D-06 7.61D-09 5.4 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -528.519397818579 - One electron energy = -728.552157617124 - Coulomb energy = 231.980286581533 - Exchange-Corr. energy = -31.947526782988 + Total DFT energy = -528.519397818304 + One electron energy = -728.552157602099 + Coulomb energy = 231.980286565713 + Exchange-Corr. energy = -31.947526781917 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 18.000000109658 - - Total iterative time = 0.9s + Numeric. integr. density = 18.000000109653 + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.187122D+02 - MO Center= 2.7D-18, 6.3D-19, 1.3D-18, r^2= 2.8D-03 + MO Center= -3.6D-20, 6.7D-19, 1.6D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996345 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.240093D+01 - MO Center= -6.8D-17, 7.6D-17, -8.5D-17, r^2= 5.6D-02 + MO Center= -3.1D-17, -1.6D-17, -1.2D-16, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.053006 1 Ar s 1 -0.313830 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-9.657123D+00 - MO Center= 6.8D-17, 1.7D-17, -5.2D-18, r^2= 4.9D-02 + MO Center= 1.5D-17, 7.1D-17, 2.0D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.953931 1 Ar px 6 0.251959 1 Ar py - 7 0.151434 1 Ar pz - + 7 0.739700 1 Ar pz 6 0.661682 1 Ar py + Vector 4 Occ=2.000000D+00 E=-9.657123D+00 - MO Center= -8.6D-18, 1.4D-18, 5.7D-17, r^2= 4.9D-02 + MO Center= -6.7D-18, -2.1D-17, 3.2D-18, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.983217 1 Ar pz - + 5 0.830124 1 Ar px 6 0.467346 1 Ar py + 7 -0.298129 1 Ar pz + Vector 5 Occ=2.000000D+00 E=-9.657123D+00 - MO Center= 3.9D-17, -7.8D-17, -4.2D-17, r^2= 4.9D-02 + MO Center= 3.6D-17, -1.7D-17, 2.4D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.958528 1 Ar py 5 -0.266217 1 Ar px - + 7 0.600301 1 Ar pz 6 -0.583236 1 Ar py + 5 0.543943 1 Ar px + Vector 6 Occ=2.000000D+00 E=-1.351250D+00 - MO Center= -4.2D-17, 1.5D-16, 1.8D-16, r^2= 6.5D-01 + MO Center= -5.4D-18, 3.8D-17, 1.7D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.633825 1 Ar s 4 0.453458 1 Ar s 2 0.389423 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-6.631811D-01 - MO Center= 1.2D-16, -8.5D-17, 7.6D-18, r^2= 9.2D-01 + MO Center= -2.4D-17, 9.2D-17, -1.7D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.747898 1 Ar px 9 -0.337569 1 Ar py - 11 0.297646 1 Ar px 5 -0.287747 1 Ar px - + 10 -0.493576 1 Ar pz 9 0.490305 1 Ar py + 8 0.436419 1 Ar px 13 -0.196432 1 Ar pz + 12 0.195130 1 Ar py 7 0.189899 1 Ar pz + 6 -0.188640 1 Ar py 11 0.173685 1 Ar px + 5 -0.167908 1 Ar px + Vector 8 Occ=2.000000D+00 E=-6.631811D-01 - MO Center= -2.2D-16, -1.4D-16, 2.3D-17, r^2= 9.2D-01 + MO Center= -2.0D-17, 5.6D-17, 2.7D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.748182 1 Ar py 8 0.335616 1 Ar px - 12 0.297759 1 Ar py 6 -0.287856 1 Ar py - + 8 0.629238 1 Ar px 10 0.526933 1 Ar pz + 11 0.250422 1 Ar px 5 -0.242093 1 Ar px + 13 0.209707 1 Ar pz 7 -0.202732 1 Ar pz + Vector 9 Occ=2.000000D+00 E=-6.631811D-01 - MO Center= 8.3D-17, -2.9D-17, -8.9D-17, r^2= 9.2D-01 + MO Center= 2.3D-18, -6.8D-17, -5.3D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.819293 1 Ar pz 13 0.326060 1 Ar pz - 7 -0.315215 1 Ar pz - + 9 0.658180 1 Ar py 10 0.391411 1 Ar pz + 8 -0.296774 1 Ar px 12 0.261940 1 Ar py + 6 -0.253228 1 Ar py 13 0.155772 1 Ar pz + 7 -0.150592 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 5.528495D-01 - MO Center= 6.8D-16, 6.9D-16, -1.4D-16, r^2= 2.5D+00 + MO Center= -1.5D-17, 1.2D-16, -2.9D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.892538 1 Ar px 12 0.817327 1 Ar py - 8 -0.778398 1 Ar px 9 -0.712805 1 Ar py - 5 0.215300 1 Ar px 6 0.197158 1 Ar py - + 12 1.204831 1 Ar py 9 -1.050755 1 Ar py + 6 0.290632 1 Ar py + Vector 11 Occ=0.000000D+00 E= 5.528495D-01 - MO Center= -1.6D-15, 1.7D-15, 8.4D-17, r^2= 2.5D+00 + MO Center= -3.3D-16, -8.9D-17, 5.4D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.896599 1 Ar py 11 0.815915 1 Ar px - 9 0.781940 1 Ar py 8 -0.711574 1 Ar px - 6 -0.216280 1 Ar py 5 0.196817 1 Ar px - + 11 1.204094 1 Ar px 8 -1.050112 1 Ar px + 5 0.290455 1 Ar px + Vector 12 Occ=0.000000D+00 E= 5.528495D-01 - MO Center= 1.3D-16, 9.6D-17, 1.8D-15, r^2= 2.5D+00 + MO Center= -6.1D-17, 5.8D-18, -3.2D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.209099 1 Ar pz 10 -1.054476 1 Ar pz - 7 0.291662 1 Ar pz - + 13 1.202874 1 Ar pz 10 -1.049048 1 Ar pz + 7 0.290160 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 6.697943D-01 - MO Center= 5.3D-16, -2.5D-15, -1.8D-15, r^2= 1.7D+00 + MO Center= 3.6D-16, -1.9D-16, 2.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.968804 1 Ar s 3 -1.280038 1 Ar s 14 -0.284233 1 Ar dxx 17 -0.284233 1 Ar dyy 19 -0.284233 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.140699D+00 - MO Center= 7.2D-17, 4.4D-17, -6.5D-17, r^2= 5.8D-01 + MO Center= -1.3D-17, 3.4D-17, 2.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.153019 1 Ar dyz 15 -0.954720 1 Ar dxy - 16 0.751054 1 Ar dxz 19 -0.252065 1 Ar dzz - 14 0.159065 1 Ar dxx - + 19 0.976378 1 Ar dzz 14 -0.665646 1 Ar dxx + 17 -0.310732 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 1.140699D+00 - MO Center= 1.1D-16, -2.2D-16, 1.1D-16, r^2= 5.8D-01 + MO Center= -4.0D-17, 2.2D-17, 2.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.104537 1 Ar dyz 15 0.959463 1 Ar dxy - 16 -0.774529 1 Ar dxz 19 -0.293458 1 Ar dzz - 14 0.163893 1 Ar dxx - + 17 0.946460 1 Ar dyy 14 -0.745668 1 Ar dxx + 19 -0.200792 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 1.140699D+00 - MO Center= 6.5D-17, 1.2D-17, 5.9D-17, r^2= 5.8D-01 + MO Center= 4.8D-17, 2.1D-16, 3.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.940864 1 Ar dxz 15 0.691330 1 Ar dxy - 19 -0.680432 1 Ar dzz 18 -0.478879 1 Ar dyz - 17 0.408313 1 Ar dyy 14 0.272120 1 Ar dxx - + 15 1.465806 1 Ar dxy 18 0.918827 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 1.140699D+00 - MO Center= -4.4D-17, -1.4D-17, 2.5D-18, r^2= 5.8D-01 + MO Center= 1.4D-16, -4.6D-17, -3.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.962736 1 Ar dxz 15 0.823103 1 Ar dxy - 19 0.597566 1 Ar dzz 17 -0.488590 1 Ar dyy - 18 0.424594 1 Ar dyz - + 16 1.538925 1 Ar dxz 18 -0.643644 1 Ar dyz + 15 0.457662 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 1.140699D+00 - MO Center= 2.0D-17, -9.4D-17, -3.5D-17, r^2= 5.8D-01 + MO Center= 1.2D-17, 6.1D-17, 3.9D-19, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.928393 1 Ar dxx 17 -0.754403 1 Ar dyy - 18 -0.202336 1 Ar dyz 19 -0.173989 1 Ar dzz - 16 -0.154718 1 Ar dxz - + 18 1.309487 1 Ar dyz 15 -0.800766 1 Ar dxy + 16 0.791811 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.612147D+00 - MO Center= 6.5D-18, -6.5D-18, -7.6D-18, r^2= 6.3D-01 + MO Center= -9.4D-18, -2.8D-19, 5.9D-19, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.847057 1 Ar s 14 -2.021090 1 Ar dxx 17 -2.021090 1 Ar dyy 19 -2.021090 1 Ar dzz 4 0.889629 1 Ar s 2 0.673450 1 Ar s 1 -0.196207 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.81E-4 1.83E-4 1.85E-4 4.63E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.60E-2 2.52E-2 2.52E-2 2.53E-2 2.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 3.60E-2 3.80E-2 4.00E-2 4.17E-2 4.17E-2 4.17E-2 1.04E-2 0.0 0.0 0.0 +dft:xcrho 28 38 44 4.00E-3 4.50E-3 5.00E-3 4.75E-3 4.97E-3 5.23E-3 1.19E-4 0.0 0.0 0.0 +dft:tabcd 28 38 44 3.00E-3 3.25E-3 4.00E-3 3.36E-3 3.72E-3 4.26E-3 9.68E-5 0.0 0.0 0.0 +dft:ebf 28 38 44 3.00E-3 4.50E-3 6.00E-3 4.41E-3 4.62E-3 4.83E-3 1.10E-4 0.0 0.0 0.0 +dft:excf 28 38 44 5.00E-3 5.75E-3 7.00E-3 5.19E-3 5.48E-3 5.75E-3 1.31E-4 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 0.0 0.0 3.29E-4 3.30E-4 3.31E-4 6.61E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.10E-5 3.19E-5 3.29E-5 8.23E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 9.99E-4 1.00E-3 1.00E-3 4.09E-4 4.10E-4 4.11E-4 1.03E-4 0.0 0.0 0.0 +dft:diis 4 4 4 9.99E-4 1.75E-3 2.00E-3 1.44E-3 1.45E-3 1.45E-3 3.62E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 3.70E-2 3.90E-2 4.10E-2 4.20E-2 4.20E-2 4.20E-2 1.05E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 0.0 0.0 0.0 9.12E-4 9.44E-4 9.57E-4 2.90E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.50E-3 4.00E-3 4.70E-3 4.74E-3 4.75E-3 4.75E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.70E-2 7.05E-2 7.40E-2 7.62E-2 7.62E-2 7.62E-2 7.62E-2 0.0 0.0 0.0 +dft:total 1 1 1 7.30E-2 7.80E-2 8.20E-2 8.53E-2 8.53E-2 8.53E-2 8.53E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.18D+02 + with a timing overhead of 1.31D-04s - Task times cpu: 1.0s wall: 1.0s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 T F F F F 1.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -10821,12 +15025,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN II Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -10838,7 +15042,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10853,7 +15057,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10862,18 +15066,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN2 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -10882,190 +15080,301 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 5.4 + Time prior to 1st pass: 5.4 - Time after variat. SCF: 36.7 - Time prior to 1st pass: 36.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -528.1524558898 -5.28D+02 4.67D-03 6.72D-03 37.0 - d= 0,ls=0.0,diis 2 -528.1531324862 -6.77D-04 9.62D-04 4.02D-04 37.2 - d= 0,ls=0.0,diis 3 -528.1531688255 -3.63D-05 4.36D-05 7.52D-07 37.4 - d= 0,ls=0.0,diis 4 -528.1531688840 -5.85D-08 4.72D-06 5.84D-09 37.7 + d= 0,ls=0.0,diis 1 -528.1524558878 -5.28D+02 4.67D-03 6.72D-03 5.5 + d= 0,ls=0.0,diis 2 -528.1531324843 -6.77D-04 9.62D-04 4.02D-04 5.5 + d= 0,ls=0.0,diis 3 -528.1531688252 -3.63D-05 4.36D-05 7.52D-07 5.5 + d= 0,ls=0.0,diis 4 -528.1531688837 -5.85D-08 4.72D-06 5.84D-09 5.5 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -528.153168883986 - One electron energy = -728.511635072315 - Coulomb energy = 231.936496714290 - Exchange-Corr. energy = -31.578030525961 + Total DFT energy = -528.153168883710 + One electron energy = -728.511635067044 + Coulomb energy = 231.936496709021 + Exchange-Corr. energy = -31.578030525687 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 18.000000110367 - - Total iterative time = 0.9s + Numeric. integr. density = 18.000000110362 + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.186931D+02 - MO Center= 5.4D-18, 2.1D-19, 5.1D-18, r^2= 2.8D-03 + MO Center= -2.1D-18, 1.8D-18, -2.1D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996345 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.238221D+01 - MO Center= -3.9D-17, 6.3D-17, -1.4D-16, r^2= 5.6D-02 + MO Center= -1.5D-17, 6.5D-18, 4.1D-17, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.052995 1 Ar s 1 -0.313827 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-9.638359D+00 - MO Center= 7.7D-17, -3.3D-17, 6.9D-17, r^2= 4.9D-02 + MO Center= -1.5D-17, -2.9D-18, 1.8D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.798971 1 Ar px 7 0.558573 1 Ar pz - 6 -0.214543 1 Ar py - + 5 0.953803 1 Ar px 7 0.288366 1 Ar pz + Vector 4 Occ=2.000000D+00 E=-9.638359D+00 - MO Center= -2.9D-17, -2.0D-17, -2.2D-17, r^2= 4.9D-02 + MO Center= 2.7D-17, 1.2D-17, -5.0D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.922288 1 Ar py 7 0.381329 1 Ar pz - + 7 0.954889 1 Ar pz 5 -0.290023 1 Ar px + Vector 5 Occ=2.000000D+00 E=-9.638359D+00 - MO Center= -2.4D-17, -1.5D-17, 5.0D-17, r^2= 4.9D-02 + MO Center= -2.0D-18, 1.4D-17, -1.1D-18, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.734146 1 Ar pz 5 -0.598058 1 Ar px - 6 -0.315819 1 Ar py - + 6 0.996211 1 Ar py + Vector 6 Occ=2.000000D+00 E=-1.332664D+00 - MO Center= 6.6D-18, -1.1D-16, 1.3D-16, r^2= 6.5D-01 + MO Center= 3.3D-17, -6.6D-18, -4.5D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.633561 1 Ar s 4 0.454032 1 Ar s 2 0.389451 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-6.447902D-01 - MO Center= 3.3D-17, 1.1D-16, -5.8D-17, r^2= 9.2D-01 + MO Center= 3.2D-17, -1.1D-16, 8.6D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.809400 1 Ar py 12 0.323530 1 Ar py - 6 -0.311519 1 Ar py - + 9 0.630082 1 Ar py 10 -0.487118 1 Ar pz + 12 0.251854 1 Ar py 6 -0.242504 1 Ar py + 8 -0.196656 1 Ar px 13 -0.194709 1 Ar pz + 7 0.187480 1 Ar pz + Vector 8 Occ=2.000000D+00 E=-6.447902D-01 - MO Center= -6.2D-18, -2.7D-17, 2.6D-17, r^2= 9.2D-01 + MO Center= 4.6D-17, -1.8D-17, 2.9D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.810638 1 Ar px 11 0.324025 1 Ar px - 5 -0.311996 1 Ar px - + 9 0.513678 1 Ar py 10 0.507035 1 Ar pz + 8 0.389886 1 Ar px 12 0.205325 1 Ar py + 13 0.202670 1 Ar pz 6 -0.197703 1 Ar py + 7 -0.195146 1 Ar pz 11 0.155844 1 Ar px + 5 -0.150058 1 Ar px + Vector 9 Occ=2.000000D+00 E=-6.447902D-01 - MO Center= -6.2D-18, -6.5D-17, -1.7D-16, r^2= 9.2D-01 + MO Center= 1.9D-16, -1.9D-18, -3.7D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.813504 1 Ar pz 13 0.325171 1 Ar pz - 7 -0.313099 1 Ar pz - + 8 0.694461 1 Ar px 10 -0.422602 1 Ar pz + 11 0.277587 1 Ar px 5 -0.267282 1 Ar px + 13 -0.168921 1 Ar pz 7 0.162649 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 5.696250D-01 - MO Center= -1.7D-16, 7.0D-16, -2.4D-17, r^2= 2.5D+00 + MO Center= -2.7D-17, 9.1D-16, -1.2D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.191131 1 Ar py 9 -1.039754 1 Ar py - 6 0.287675 1 Ar py 11 -0.229880 1 Ar px - 8 0.200666 1 Ar px - + 12 1.201529 1 Ar py 9 -1.048831 1 Ar py + 6 0.290186 1 Ar py 13 -0.166864 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 5.696250D-01 - MO Center= -5.3D-17, -9.3D-18, -5.7D-17, r^2= 2.5D+00 + MO Center= -4.0D-17, 5.6D-17, -4.4D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.188952 1 Ar px 8 -1.037853 1 Ar px - 5 0.287149 1 Ar px 12 0.229340 1 Ar py - 9 -0.200194 1 Ar py - + 13 1.201340 1 Ar pz 10 -1.048666 1 Ar pz + 7 0.290141 1 Ar pz 12 0.166595 1 Ar py + Vector 12 Occ=0.000000D+00 E= 5.696250D-01 - MO Center= 1.1D-17, -3.3D-17, 5.9D-16, r^2= 2.5D+00 + MO Center= -1.4D-16, -1.9D-17, 4.4D-18, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.210868 1 Ar pz 10 -1.056983 1 Ar pz - 7 0.292442 1 Ar pz - + 11 1.212784 1 Ar px 8 -1.058656 1 Ar px + 5 0.292904 1 Ar px + Vector 13 Occ=0.000000D+00 E= 6.873076D-01 - MO Center= 1.9D-16, -6.4D-16, -6.5D-16, r^2= 1.7D+00 + MO Center= 3.5D-16, -1.1D-15, -2.2D-18, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.968763 1 Ar s 3 -1.279843 1 Ar s 14 -0.284432 1 Ar dxx 17 -0.284432 1 Ar dyy 19 -0.284432 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.159221D+00 - MO Center= 4.9D-18, -8.8D-17, 3.1D-17, r^2= 5.8D-01 + MO Center= -4.6D-18, -6.8D-17, 8.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.963312 1 Ar dzz 17 -0.706160 1 Ar dyy - 14 -0.257152 1 Ar dxx - + 19 -0.883796 1 Ar dzz 17 0.846113 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 1.159221D+00 - MO Center= 6.0D-17, -1.7D-16, 3.0D-18, r^2= 5.8D-01 + MO Center= -1.1D-17, 2.1D-17, 4.6D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.727760 1 Ar dxy - + 18 1.460467 1 Ar dyz 16 0.792877 1 Ar dxz + 14 -0.270954 1 Ar dxx + Vector 16 Occ=0.000000D+00 E= 1.159221D+00 - MO Center= 7.5D-18, -8.1D-17, -9.9D-18, r^2= 5.8D-01 + MO Center= -5.3D-17, -1.1D-16, 3.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.955627 1 Ar dxx 17 -0.698436 1 Ar dyy - 19 -0.257191 1 Ar dzz 16 0.187235 1 Ar dxz - 18 -0.170456 1 Ar dyz - + 14 0.960265 1 Ar dxx 17 -0.511487 1 Ar dyy + 19 -0.448778 1 Ar dzz 18 0.426671 1 Ar dyz + 16 0.178741 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 1.159221D+00 - MO Center= -1.6D-16, 4.7D-17, 2.8D-17, r^2= 5.8D-01 + MO Center= 1.7D-16, -9.5D-17, -3.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.679501 1 Ar dxz 18 -0.359542 1 Ar dyz - + 16 1.506567 1 Ar dxz 18 -0.826075 1 Ar dyz + 15 0.209220 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 1.159221D+00 - MO Center= -4.6D-18, -1.9D-17, 4.8D-17, r^2= 5.8D-01 + MO Center= -9.2D-18, -1.6D-16, 3.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.684581 1 Ar dyz 16 0.375556 1 Ar dxz - + 15 1.709431 1 Ar dxy 16 -0.260053 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.630432D+00 - MO Center= -2.2D-19, -9.2D-18, 7.3D-18, r^2= 6.3D-01 + MO Center= -1.0D-17, -2.0D-18, 4.0D-18, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.847165 1 Ar s 14 -2.021063 1 Ar dxx 17 -2.021063 1 Ar dyy 19 -2.021063 1 Ar dzz 4 0.889427 1 Ar s 2 0.673452 1 Ar s 1 -0.196217 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.84E-4 1.86E-4 1.87E-4 4.67E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.40E-2 2.50E-2 2.52E-2 2.53E-2 2.53E-2 2.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 4.10E-2 4.27E-2 4.40E-2 4.50E-2 4.50E-2 4.50E-2 1.13E-2 0.0 0.0 0.0 +dft:xcrho 32 38 44 4.00E-3 4.50E-3 5.00E-3 4.76E-3 4.95E-3 5.18E-3 1.18E-4 0.0 0.0 0.0 +dft:tabcd 32 38 44 1.00E-3 3.50E-3 5.00E-3 3.41E-3 3.50E-3 3.66E-3 8.33E-5 0.0 0.0 0.0 +dft:ebf 32 38 44 5.00E-3 5.75E-3 7.00E-3 4.48E-3 4.62E-3 4.82E-3 1.10E-4 0.0 0.0 0.0 +dft:excf 32 38 44 7.00E-3 8.75E-3 1.10E-2 8.84E-3 9.23E-3 9.62E-3 2.19E-4 0.0 0.0 0.0 +dft:diag 5 5 5 1.00E-3 1.00E-3 1.00E-3 3.33E-4 3.34E-4 3.35E-4 6.69E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.98E-5 3.10E-5 3.22E-5 8.05E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 0.0 7.50E-4 1.00E-3 4.07E-4 4.08E-4 4.09E-4 1.02E-4 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.50E-3 2.00E-3 1.45E-3 1.45E-3 1.45E-3 3.62E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 4.10E-2 4.27E-2 4.40E-2 4.54E-2 4.54E-2 4.54E-2 1.13E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 0.0 7.50E-4 1.00E-3 9.01E-4 9.34E-4 9.49E-4 2.88E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 3.75E-3 5.00E-3 4.69E-3 4.73E-3 4.74E-3 4.74E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.20E-2 7.57E-2 8.00E-2 7.96E-2 7.96E-2 7.96E-2 7.96E-2 0.0 0.0 0.0 +dft:total 1 1 1 7.80E-2 8.35E-2 8.80E-2 8.87E-2 8.87E-2 8.87E-2 8.87E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.18D+02 + with a timing overhead of 6.54D-05s - Task times cpu: 1.1s wall: 1.1s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 T F F F F 1.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -11083,12 +15392,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN III Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -11100,7 +15409,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11115,7 +15424,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11124,18 +15433,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN3 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -11144,190 +15447,303 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 5.5 + Time prior to 1st pass: 5.5 - Time after variat. SCF: 37.8 - Time prior to 1st pass: 37.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -528.1524558898 -5.28D+02 4.67D-03 6.72D-03 38.0 - d= 0,ls=0.0,diis 2 -528.1531324862 -6.77D-04 9.62D-04 4.02D-04 38.3 - d= 0,ls=0.0,diis 3 -528.1531688255 -3.63D-05 4.36D-05 7.52D-07 38.5 - d= 0,ls=0.0,diis 4 -528.1531688840 -5.85D-08 4.72D-06 5.84D-09 38.7 + d= 0,ls=0.0,diis 1 -528.1524558878 -5.28D+02 4.67D-03 6.72D-03 5.5 + d= 0,ls=0.0,diis 2 -528.1531324843 -6.77D-04 9.62D-04 4.02D-04 5.5 + d= 0,ls=0.0,diis 3 -528.1531688252 -3.63D-05 4.36D-05 7.52D-07 5.6 + d= 0,ls=0.0,diis 4 -528.1531688837 -5.85D-08 4.72D-06 5.84D-09 5.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -528.153168883986 - One electron energy = -728.511635072315 - Coulomb energy = 231.936496714290 - Exchange-Corr. energy = -31.578030525961 + Total DFT energy = -528.153168883710 + One electron energy = -728.511635067043 + Coulomb energy = 231.936496709020 + Exchange-Corr. energy = -31.578030525687 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 18.000000110367 - - Total iterative time = 1.0s + Numeric. integr. density = 18.000000110362 + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.186931D+02 - MO Center= 5.4D-18, 2.1D-19, 5.1D-18, r^2= 2.8D-03 + MO Center= 1.2D-18, -9.6D-19, -2.9D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996345 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.238221D+01 - MO Center= -3.9D-17, 6.3D-17, -1.4D-16, r^2= 5.6D-02 + MO Center= -4.2D-17, 1.2D-17, 3.2D-17, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.052995 1 Ar s 1 -0.313827 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-9.638359D+00 - MO Center= 7.7D-17, -3.3D-17, 6.9D-17, r^2= 4.9D-02 + MO Center= 1.4D-17, 3.4D-17, -1.9D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.798971 1 Ar px 7 0.558573 1 Ar pz - 6 -0.214543 1 Ar py - + 7 -0.644991 1 Ar pz 6 0.619204 1 Ar py + 5 0.443801 1 Ar px + Vector 4 Occ=2.000000D+00 E=-9.638359D+00 - MO Center= -2.9D-17, -2.0D-17, -2.2D-17, r^2= 4.9D-02 + MO Center= 8.9D-18, 1.2D-17, 8.5D-18, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.922288 1 Ar py 7 0.381329 1 Ar pz - + 5 0.850605 1 Ar px 7 0.517576 1 Ar pz + Vector 5 Occ=2.000000D+00 E=-9.638359D+00 - MO Center= -2.4D-17, -1.5D-17, 5.0D-17, r^2= 4.9D-02 + MO Center= 9.1D-18, -7.3D-18, -8.0D-18, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.734146 1 Ar pz 5 -0.598058 1 Ar px - 6 -0.315819 1 Ar py - + 6 0.779743 1 Ar py 7 0.559006 1 Ar pz + 5 -0.275497 1 Ar px + Vector 6 Occ=2.000000D+00 E=-1.332664D+00 - MO Center= 6.6D-18, -1.1D-16, 1.3D-16, r^2= 6.5D-01 + MO Center= -4.0D-17, -1.6D-17, -1.8D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.633561 1 Ar s 4 0.454032 1 Ar s 2 0.389451 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-6.447902D-01 - MO Center= 3.3D-17, 1.1D-16, -5.8D-17, r^2= 9.2D-01 + MO Center= -1.2D-17, -1.2D-17, 7.9D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.809400 1 Ar py 12 0.323530 1 Ar py - 6 -0.311519 1 Ar py - + 10 0.684902 1 Ar pz 8 -0.442441 1 Ar px + 13 0.273766 1 Ar pz 7 -0.263603 1 Ar pz + 11 -0.176851 1 Ar px 5 0.170285 1 Ar px + Vector 8 Occ=2.000000D+00 E=-6.447902D-01 - MO Center= -6.2D-18, -2.7D-17, 2.6D-17, r^2= 9.2D-01 + MO Center= 2.2D-17, 9.1D-18, 2.5D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.810638 1 Ar px 11 0.324025 1 Ar px - 5 -0.311996 1 Ar px - + 8 0.588552 1 Ar px 9 0.474993 1 Ar py + 10 0.317724 1 Ar pz 11 0.235254 1 Ar px + 5 -0.226520 1 Ar px 12 0.189862 1 Ar py + 6 -0.182814 1 Ar py + Vector 9 Occ=2.000000D+00 E=-6.447902D-01 - MO Center= -6.2D-18, -6.5D-17, -1.7D-16, r^2= 9.2D-01 + MO Center= -6.1D-17, -1.1D-17, -1.2D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.813504 1 Ar pz 13 0.325171 1 Ar pz - 7 -0.313099 1 Ar pz - + 9 0.662742 1 Ar py 8 -0.361680 1 Ar px + 10 -0.320814 1 Ar pz 12 0.264909 1 Ar py + 6 -0.255074 1 Ar py + Vector 10 Occ=0.000000D+00 E= 5.696250D-01 - MO Center= -1.7D-16, 7.0D-16, -2.4D-17, r^2= 2.5D+00 + MO Center= -1.1D-17, 4.3D-16, -8.3D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.191131 1 Ar py 9 -1.039754 1 Ar py - 6 0.287675 1 Ar py 11 -0.229880 1 Ar px - 8 0.200666 1 Ar px - + 12 1.194294 1 Ar py 9 -1.042516 1 Ar py + 6 0.288439 1 Ar py 13 -0.210555 1 Ar pz + 10 0.183797 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 5.696250D-01 - MO Center= -5.3D-17, -9.3D-18, -5.7D-17, r^2= 2.5D+00 + MO Center= -1.6D-16, -1.7D-16, -5.0D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.188952 1 Ar px 8 -1.037853 1 Ar px - 5 0.287149 1 Ar px 12 0.229340 1 Ar py - 9 -0.200194 1 Ar py - + 13 1.168811 1 Ar pz 10 -1.020272 1 Ar pz + 7 0.282285 1 Ar pz 11 0.256457 1 Ar px + 8 -0.223865 1 Ar px 12 0.199376 1 Ar py + 9 -0.174038 1 Ar py + Vector 12 Occ=0.000000D+00 E= 5.696250D-01 - MO Center= 1.1D-17, -3.3D-17, 5.9D-16, r^2= 2.5D+00 + MO Center= 2.9D-16, 1.1D-17, -2.9D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.210868 1 Ar pz 10 -1.056983 1 Ar pz - 7 0.292442 1 Ar pz - + 11 1.185285 1 Ar px 8 -1.034652 1 Ar px + 5 0.286263 1 Ar px 13 -0.247361 1 Ar pz + 10 0.215925 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 6.873076D-01 - MO Center= 1.9D-16, -6.4D-16, -6.5D-16, r^2= 1.7D+00 + MO Center= -2.4D-16, -3.2D-16, 5.7D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.968763 1 Ar s 3 -1.279843 1 Ar s 14 -0.284432 1 Ar dxx 17 -0.284432 1 Ar dyy 19 -0.284432 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.159221D+00 - MO Center= 4.9D-18, -8.8D-17, 3.1D-17, r^2= 5.8D-01 + MO Center= 6.4D-18, -6.7D-18, 1.7D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.963312 1 Ar dzz 17 -0.706160 1 Ar dyy - 14 -0.257152 1 Ar dxx - + 19 0.981283 1 Ar dzz 17 -0.645361 1 Ar dyy + 14 -0.335923 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 1.159221D+00 - MO Center= 6.0D-17, -1.7D-16, 3.0D-18, r^2= 5.8D-01 + MO Center= -1.4D-17, -1.4D-16, -3.1D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.727760 1 Ar dxy - + 14 0.940216 1 Ar dxx 17 -0.760770 1 Ar dyy + 19 -0.179446 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 1.159221D+00 - MO Center= 7.5D-18, -8.1D-17, -9.9D-18, r^2= 5.8D-01 + MO Center= -6.2D-17, -2.5D-17, -1.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.955627 1 Ar dxx 17 -0.698436 1 Ar dyy - 19 -0.257191 1 Ar dzz 16 0.187235 1 Ar dxz - 18 -0.170456 1 Ar dyz - + 15 1.723616 1 Ar dxy + Vector 17 Occ=0.000000D+00 E= 1.159221D+00 - MO Center= -1.6D-16, 4.7D-17, 2.8D-17, r^2= 5.8D-01 + MO Center= 1.3D-17, 7.2D-17, -6.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.679501 1 Ar dxz 18 -0.359542 1 Ar dyz - + 18 1.696684 1 Ar dyz 16 0.329839 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 1.159221D+00 - MO Center= -4.6D-18, -1.9D-17, 4.8D-17, r^2= 5.8D-01 + MO Center= 1.0D-16, -1.1D-17, -1.6D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.684581 1 Ar dyz 16 0.375556 1 Ar dxz - + 16 1.695314 1 Ar dxz 18 -0.336813 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.630432D+00 - MO Center= -2.2D-19, -9.2D-18, 7.3D-18, r^2= 6.3D-01 + MO Center= -9.2D-18, -1.1D-17, -5.6D-18, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.847165 1 Ar s 14 -2.021063 1 Ar dxx 17 -2.021063 1 Ar dyy 19 -2.021063 1 Ar dzz 4 0.889427 1 Ar s 2 0.673452 1 Ar s 1 -0.196217 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.81E-4 1.82E-4 1.83E-4 4.57E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.42E-2 2.50E-2 2.52E-2 2.52E-2 2.52E-2 2.52E-2 0.0 0.0 0.0 +dft: xc 4 4 4 4.10E-2 4.17E-2 4.20E-2 4.48E-2 4.48E-2 4.48E-2 1.12E-2 0.0 0.0 0.0 +dft:xcrho 24 38 44 2.00E-3 4.25E-3 6.00E-3 4.62E-3 4.92E-3 5.21E-3 1.19E-4 0.0 0.0 0.0 +dft:tabcd 24 38 44 2.00E-3 3.00E-3 4.00E-3 3.32E-3 3.58E-3 3.91E-3 8.90E-5 0.0 0.0 0.0 +dft:ebf 24 38 44 2.00E-3 3.25E-3 4.00E-3 4.22E-3 4.57E-3 4.81E-3 1.09E-4 0.0 0.0 0.0 +dft:excf 24 38 44 9.00E-3 1.02E-2 1.10E-2 8.90E-3 9.39E-3 9.69E-3 2.20E-4 0.0 0.0 0.0 +dft:diag 5 5 5 1.00E-3 1.00E-3 1.00E-3 3.39E-4 3.40E-4 3.40E-4 6.80E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.88E-5 3.06E-5 3.17E-5 7.93E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 1.00E-3 1.00E-3 1.00E-3 4.10E-4 4.10E-4 4.11E-4 1.03E-4 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 1.44E-3 1.44E-3 1.45E-3 3.62E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 4.10E-2 4.17E-2 4.20E-2 4.52E-2 4.52E-2 4.52E-2 1.13E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 0.0 0.0 0.0 8.93E-4 9.27E-4 9.39E-4 2.85E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.50E-3 4.00E-3 4.68E-3 4.72E-3 4.73E-3 4.73E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.40E-2 7.47E-2 7.50E-2 7.93E-2 7.93E-2 7.93E-2 7.93E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.00E-2 8.20E-2 8.40E-2 8.85E-2 8.85E-2 8.85E-2 8.85E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.18D+02 + with a timing overhead of 1.31D-04s - Task times cpu: 1.1s wall: 1.1s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 T F F F F 1.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -11345,12 +15761,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN IV Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -11362,7 +15778,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11377,7 +15793,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11386,18 +15802,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN4 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -11406,190 +15816,304 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 5.6 + Time prior to 1st pass: 5.6 - Time after variat. SCF: 38.8 - Time prior to 1st pass: 38.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -528.1524558898 -5.28D+02 4.67D-03 6.72D-03 39.1 - d= 0,ls=0.0,diis 2 -528.1531324862 -6.77D-04 9.62D-04 4.02D-04 39.3 - d= 0,ls=0.0,diis 3 -528.1531688255 -3.63D-05 4.36D-05 7.52D-07 39.5 - d= 0,ls=0.0,diis 4 -528.1531688840 -5.85D-08 4.72D-06 5.84D-09 39.8 + d= 0,ls=0.0,diis 1 -528.1524558878 -5.28D+02 4.67D-03 6.72D-03 5.6 + d= 0,ls=0.0,diis 2 -528.1531324843 -6.77D-04 9.62D-04 4.02D-04 5.6 + d= 0,ls=0.0,diis 3 -528.1531688252 -3.63D-05 4.36D-05 7.52D-07 5.6 + d= 0,ls=0.0,diis 4 -528.1531688837 -5.85D-08 4.72D-06 5.84D-09 5.7 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -528.153168883986 - One electron energy = -728.511635072315 - Coulomb energy = 231.936496714290 - Exchange-Corr. energy = -31.578030525961 + Total DFT energy = -528.153168883710 + One electron energy = -728.511635067043 + Coulomb energy = 231.936496709020 + Exchange-Corr. energy = -31.578030525687 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 18.000000110367 - - Total iterative time = 0.9s + Numeric. integr. density = 18.000000110362 + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.186931D+02 - MO Center= 5.4D-18, 2.1D-19, 5.1D-18, r^2= 2.8D-03 + MO Center= -4.7D-20, 2.5D-18, -2.9D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996345 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.238221D+01 - MO Center= -3.9D-17, 6.3D-17, -1.4D-16, r^2= 5.6D-02 + MO Center= -1.8D-17, 7.4D-17, 1.3D-16, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.052995 1 Ar s 1 -0.313827 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-9.638359D+00 - MO Center= 7.7D-17, -3.3D-17, 6.9D-17, r^2= 4.9D-02 + MO Center= 5.9D-17, 9.9D-18, -5.9D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.798971 1 Ar px 7 0.558573 1 Ar pz - 6 -0.214543 1 Ar py - + 7 0.962692 1 Ar pz 5 -0.262455 1 Ar px + Vector 4 Occ=2.000000D+00 E=-9.638359D+00 - MO Center= -2.9D-17, -2.0D-17, -2.2D-17, r^2= 4.9D-02 + MO Center= 3.9D-17, -4.8D-17, -1.0D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.922288 1 Ar py 7 0.381329 1 Ar pz - + 6 0.797371 1 Ar py 5 -0.584638 1 Ar px + Vector 5 Occ=2.000000D+00 E=-9.638359D+00 - MO Center= -2.4D-17, -1.5D-17, 5.0D-17, r^2= 4.9D-02 + MO Center= -4.0D-17, -2.8D-17, -1.6D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.734146 1 Ar pz 5 -0.598058 1 Ar px - 6 -0.315819 1 Ar py - + 5 0.765311 1 Ar px 6 0.599883 1 Ar py + 7 0.225444 1 Ar pz + Vector 6 Occ=2.000000D+00 E=-1.332664D+00 - MO Center= 6.6D-18, -1.1D-16, 1.3D-16, r^2= 6.5D-01 + MO Center= -2.4D-16, -9.9D-17, -8.4D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.633561 1 Ar s 4 0.454032 1 Ar s 2 0.389451 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-6.447902D-01 - MO Center= 3.3D-17, 1.1D-16, -5.8D-17, r^2= 9.2D-01 + MO Center= 1.1D-16, 2.0D-16, 2.6D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.809400 1 Ar py 12 0.323530 1 Ar py - 6 -0.311519 1 Ar py - + 10 0.708032 1 Ar pz 9 0.367753 1 Ar py + 13 0.283012 1 Ar pz 7 -0.272505 1 Ar pz + 8 0.190810 1 Ar px + Vector 8 Occ=2.000000D+00 E=-6.447902D-01 - MO Center= -6.2D-18, -2.7D-17, 2.6D-17, r^2= 9.2D-01 + MO Center= -2.9D-17, -1.7D-16, 6.2D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.810638 1 Ar px 11 0.324025 1 Ar px - 5 -0.311996 1 Ar px - + 9 -0.578521 1 Ar py 8 0.562210 1 Ar px + 12 -0.231244 1 Ar py 11 0.224725 1 Ar px + 6 0.222659 1 Ar py 5 -0.216382 1 Ar px + Vector 9 Occ=2.000000D+00 E=-6.447902D-01 - MO Center= -6.2D-18, -6.5D-17, -1.7D-16, r^2= 9.2D-01 + MO Center= 7.3D-17, 2.1D-16, -1.1D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.813504 1 Ar pz 13 0.325171 1 Ar pz - 7 -0.313099 1 Ar pz - + 8 0.566102 1 Ar px 9 0.450590 1 Ar py + 10 -0.386598 1 Ar pz 11 0.226280 1 Ar px + 5 -0.217880 1 Ar px 12 0.180108 1 Ar py + 6 -0.173421 1 Ar py 13 -0.154529 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 5.696250D-01 - MO Center= -1.7D-16, 7.0D-16, -2.4D-17, r^2= 2.5D+00 + MO Center= -4.5D-16, -3.8D-16, -5.1D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.191131 1 Ar py 9 -1.039754 1 Ar py - 6 0.287675 1 Ar py 11 -0.229880 1 Ar px - 8 0.200666 1 Ar px - + 13 0.903051 1 Ar pz 10 -0.788286 1 Ar pz + 11 0.625675 1 Ar px 8 -0.546160 1 Ar px + 12 0.514461 1 Ar py 9 -0.449080 1 Ar py + 7 0.218100 1 Ar pz 5 0.151109 1 Ar px + Vector 11 Occ=0.000000D+00 E= 5.696250D-01 - MO Center= -5.3D-17, -9.3D-18, -5.7D-17, r^2= 2.5D+00 + MO Center= -5.2D-16, -1.5D-16, 3.3D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.188952 1 Ar px 8 -1.037853 1 Ar px - 5 0.287149 1 Ar px 12 0.229340 1 Ar py - 9 -0.200194 1 Ar py - + 11 0.950769 1 Ar px 8 -0.829939 1 Ar px + 13 -0.739865 1 Ar pz 10 0.645838 1 Ar pz + 5 0.229624 1 Ar px 7 -0.178688 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 5.696250D-01 - MO Center= 1.1D-17, -3.3D-17, 5.9D-16, r^2= 2.5D+00 + MO Center= 4.3D-18, 1.3D-16, -2.0D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.210868 1 Ar pz 10 -1.056983 1 Ar pz - 7 0.292442 1 Ar pz - + 12 1.089354 1 Ar py 9 -0.950912 1 Ar py + 11 -0.419774 1 Ar px 8 0.366426 1 Ar px + 13 -0.329757 1 Ar pz 10 0.287850 1 Ar pz + 6 0.263094 1 Ar py + Vector 13 Occ=0.000000D+00 E= 6.873076D-01 - MO Center= 1.9D-16, -6.4D-16, -6.5D-16, r^2= 1.7D+00 + MO Center= 8.7D-16, 3.6D-16, 2.7D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.968763 1 Ar s 3 -1.279843 1 Ar s 14 -0.284432 1 Ar dxx 17 -0.284432 1 Ar dyy 19 -0.284432 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.159221D+00 - MO Center= 4.9D-18, -8.8D-17, 3.1D-17, r^2= 5.8D-01 + MO Center= 4.1D-17, -3.0D-17, -3.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.963312 1 Ar dzz 17 -0.706160 1 Ar dyy - 14 -0.257152 1 Ar dxx - + 14 0.973085 1 Ar dxx 19 -0.685413 1 Ar dzz + 17 -0.287672 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 1.159221D+00 - MO Center= 6.0D-17, -1.7D-16, 3.0D-18, r^2= 5.8D-01 + MO Center= -5.4D-17, 9.2D-17, -7.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.727760 1 Ar dxy - + 17 0.957324 1 Ar dyy 19 -0.727144 1 Ar dzz + 14 -0.230179 1 Ar dxx + Vector 16 Occ=0.000000D+00 E= 1.159221D+00 - MO Center= 7.5D-18, -8.1D-17, -9.9D-18, r^2= 5.8D-01 + MO Center= 9.6D-17, 1.3D-17, -2.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.955627 1 Ar dxx 17 -0.698436 1 Ar dyy - 19 -0.257191 1 Ar dzz 16 0.187235 1 Ar dxz - 18 -0.170456 1 Ar dyz - + 16 1.717050 1 Ar dxz 18 0.226821 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 1.159221D+00 - MO Center= -1.6D-16, 4.7D-17, 2.8D-17, r^2= 5.8D-01 + MO Center= 1.7D-17, 8.8D-17, 6.8D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.679501 1 Ar dxz 18 -0.359542 1 Ar dyz - + 15 1.413475 1 Ar dxy 18 0.993908 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 1.159221D+00 - MO Center= -4.6D-18, -1.9D-17, 4.8D-17, r^2= 5.8D-01 + MO Center= 1.9D-16, -9.7D-17, -2.5D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.684581 1 Ar dyz 16 0.375556 1 Ar dxz - + 18 1.399507 1 Ar dyz 15 -0.999666 1 Ar dxy + 16 -0.193806 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.630432D+00 - MO Center= -2.2D-19, -9.2D-18, 7.3D-18, r^2= 6.3D-01 + MO Center= -2.0D-17, -1.8D-17, 1.8D-18, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.847165 1 Ar s 14 -2.021063 1 Ar dxx 17 -2.021063 1 Ar dyy 19 -2.021063 1 Ar dzz 4 0.889427 1 Ar s 2 0.673452 1 Ar s 1 -0.196217 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.81E-4 1.83E-4 1.84E-4 4.60E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.42E-2 2.50E-2 2.56E-2 2.56E-2 2.56E-2 2.56E-2 0.0 0.0 0.0 +dft: xc 4 4 4 3.90E-2 4.02E-2 4.10E-2 4.34E-2 4.34E-2 4.34E-2 1.08E-2 0.0 0.0 0.0 +dft:xcrho 32 38 44 4.00E-3 7.00E-3 9.00E-3 4.77E-3 4.99E-3 5.18E-3 1.18E-4 0.0 0.0 0.0 +dft:tabcd 32 38 44 3.00E-3 3.75E-3 5.00E-3 3.38E-3 3.75E-3 4.05E-3 9.19E-5 0.0 0.0 0.0 +dft:ebf 32 38 44 3.00E-3 4.00E-3 5.00E-3 4.50E-3 4.62E-3 4.78E-3 1.09E-4 0.0 0.0 0.0 +dft:excf 32 38 44 3.00E-3 4.75E-3 8.00E-3 7.00E-3 7.33E-3 7.69E-3 1.75E-4 0.0 0.0 0.0 +dft:diag 5 5 5 1.00E-3 1.75E-3 2.00E-3 3.55E-4 3.56E-4 3.57E-4 7.14E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.12E-5 3.15E-5 3.24E-5 8.11E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 0.0 0.0 0.0 4.01E-4 4.02E-4 4.03E-4 1.01E-4 0.0 0.0 0.0 +dft:diis 4 4 4 0.0 7.50E-4 1.00E-3 1.44E-3 1.44E-3 1.44E-3 3.60E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 3.90E-2 4.02E-2 4.10E-2 4.38E-2 4.38E-2 4.38E-2 1.09E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 0.0 0.0 0.0 8.98E-4 9.31E-4 9.46E-4 2.87E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.00E-3 5.00E-3 4.74E-3 4.78E-3 4.79E-3 4.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.10E-2 7.32E-2 7.60E-2 7.83E-2 7.83E-2 7.83E-2 7.83E-2 0.0 0.0 0.0 +dft:total 1 1 1 7.70E-2 8.15E-2 8.40E-2 8.84E-2 8.84E-2 8.84E-2 8.84E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.18D+02 + with a timing overhead of 6.54D-05s - Task times cpu: 1.0s wall: 1.0s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 T F T T F 1.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -11607,12 +16131,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local + Hartree-Fock (Exact) Exchange 1.000 VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -11624,7 +16148,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11639,7 +16163,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11648,18 +16172,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN5 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -11668,190 +16186,302 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 5.7 + Time prior to 1st pass: 5.7 - Time after variat. SCF: 39.9 - Time prior to 1st pass: 39.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -528.1524558898 -5.28D+02 4.67D-03 6.72D-03 40.1 - d= 0,ls=0.0,diis 2 -528.1531324862 -6.77D-04 9.62D-04 4.02D-04 40.3 - d= 0,ls=0.0,diis 3 -528.1531688255 -3.63D-05 4.36D-05 7.52D-07 40.6 - d= 0,ls=0.0,diis 4 -528.1531688840 -5.85D-08 4.72D-06 5.84D-09 40.8 + d= 0,ls=0.0,diis 1 -528.1524558878 -5.28D+02 4.67D-03 6.72D-03 5.7 + d= 0,ls=0.0,diis 2 -528.1531324843 -6.77D-04 9.62D-04 4.02D-04 5.7 + d= 0,ls=0.0,diis 3 -528.1531688252 -3.63D-05 4.36D-05 7.52D-07 5.7 + d= 0,ls=0.0,diis 4 -528.1531688837 -5.85D-08 4.72D-06 5.84D-09 5.7 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -528.153168883986 - One electron energy = -728.511635072315 - Coulomb energy = 231.936496714290 - Exchange-Corr. energy = -31.578030525961 + Total DFT energy = -528.153168883711 + One electron energy = -728.511635067046 + Coulomb energy = 231.936496709022 + Exchange-Corr. energy = -31.578030525688 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 18.000000110367 - - Total iterative time = 0.9s + Numeric. integr. density = 18.000000110363 + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.186931D+02 - MO Center= 5.4D-18, 2.1D-19, 5.1D-18, r^2= 2.8D-03 + MO Center= -5.0D-19, 6.5D-19, -2.3D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996345 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.238221D+01 - MO Center= -3.9D-17, 6.3D-17, -1.4D-16, r^2= 5.6D-02 + MO Center= -1.0D-17, -3.0D-17, 1.4D-17, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.052995 1 Ar s 1 -0.313827 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-9.638359D+00 - MO Center= 7.7D-17, -3.3D-17, 6.9D-17, r^2= 4.9D-02 + MO Center= 6.0D-18, 5.4D-17, 2.5D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.798971 1 Ar px 7 0.558573 1 Ar pz - 6 -0.214543 1 Ar py - + 7 0.895850 1 Ar pz 5 -0.318232 1 Ar px + 6 0.304248 1 Ar py + Vector 4 Occ=2.000000D+00 E=-9.638359D+00 - MO Center= -2.9D-17, -2.0D-17, -2.2D-17, r^2= 4.9D-02 + MO Center= 6.7D-17, -2.6D-17, 3.0D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.922288 1 Ar py 7 0.381329 1 Ar pz - + 5 0.935548 1 Ar px 7 0.345786 1 Ar pz + Vector 5 Occ=2.000000D+00 E=-9.638359D+00 - MO Center= -2.4D-17, -1.5D-17, 5.0D-17, r^2= 4.9D-02 + MO Center= -1.2D-17, 5.3D-17, -5.0D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.734146 1 Ar pz 5 -0.598058 1 Ar px - 6 -0.315819 1 Ar py - + 6 0.949869 1 Ar py 7 -0.272526 1 Ar pz + Vector 6 Occ=2.000000D+00 E=-1.332664D+00 - MO Center= 6.6D-18, -1.1D-16, 1.3D-16, r^2= 6.5D-01 + MO Center= 1.1D-16, 5.7D-17, -1.1D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.633561 1 Ar s 4 0.454032 1 Ar s 2 0.389451 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-6.447902D-01 - MO Center= 3.3D-17, 1.1D-16, -5.8D-17, r^2= 9.2D-01 + MO Center= -7.1D-17, -1.7D-16, -1.6D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.809400 1 Ar py 12 0.323530 1 Ar py - 6 -0.311519 1 Ar py - + 9 0.624249 1 Ar py 8 0.519242 1 Ar px + 12 0.249522 1 Ar py 6 -0.240259 1 Ar py + 11 0.207549 1 Ar px 5 -0.199844 1 Ar px + Vector 8 Occ=2.000000D+00 E=-6.447902D-01 - MO Center= -6.2D-18, -2.7D-17, 2.6D-17, r^2= 9.2D-01 + MO Center= 4.4D-17, 9.3D-17, -8.2D-18, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.810638 1 Ar px 11 0.324025 1 Ar px - 5 -0.311996 1 Ar px - + 8 0.631376 1 Ar px 9 -0.523701 1 Ar py + 11 0.252371 1 Ar px 5 -0.243002 1 Ar px + 12 -0.209332 1 Ar py 6 0.201560 1 Ar py + Vector 9 Occ=2.000000D+00 E=-6.447902D-01 - MO Center= -6.2D-18, -6.5D-17, -1.7D-16, r^2= 9.2D-01 + MO Center= 1.3D-16, 1.1D-16, 1.7D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.813504 1 Ar pz 13 0.325171 1 Ar pz - 7 -0.313099 1 Ar pz - + 10 0.811934 1 Ar pz 13 0.324543 1 Ar pz + 7 -0.312494 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 5.696250D-01 - MO Center= -1.7D-16, 7.0D-16, -2.4D-17, r^2= 2.5D+00 + MO Center= 2.2D-16, -1.0D-16, 2.0D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.191131 1 Ar py 9 -1.039754 1 Ar py - 6 0.287675 1 Ar py 11 -0.229880 1 Ar px - 8 0.200666 1 Ar px - + 11 1.046205 1 Ar px 8 -0.913246 1 Ar px + 12 -0.609039 1 Ar py 9 0.531639 1 Ar py + 5 0.252673 1 Ar px + Vector 11 Occ=0.000000D+00 E= 5.696250D-01 - MO Center= -5.3D-17, -9.3D-18, -5.7D-17, r^2= 2.5D+00 + MO Center= -3.5D-16, -3.9D-16, -3.0D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.188952 1 Ar px 8 -1.037853 1 Ar px - 5 0.287149 1 Ar px 12 0.229340 1 Ar py - 9 -0.200194 1 Ar py - + 12 1.049146 1 Ar py 9 -0.915814 1 Ar py + 11 0.607141 1 Ar px 8 -0.529982 1 Ar px + 6 0.253384 1 Ar py + Vector 12 Occ=0.000000D+00 E= 5.696250D-01 - MO Center= 1.1D-17, -3.3D-17, 5.9D-16, r^2= 2.5D+00 + MO Center= -6.7D-17, -3.8D-17, -2.6D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.210868 1 Ar pz 10 -1.056983 1 Ar pz - 7 0.292442 1 Ar pz - + 13 1.209611 1 Ar pz 10 -1.055886 1 Ar pz + 7 0.292138 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 6.873076D-01 - MO Center= 1.9D-16, -6.4D-16, -6.5D-16, r^2= 1.7D+00 + MO Center= 7.6D-17, 6.3D-16, 2.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.968763 1 Ar s 3 -1.279843 1 Ar s 14 -0.284432 1 Ar dxx 17 -0.284432 1 Ar dyy 19 -0.284432 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.159221D+00 - MO Center= 4.9D-18, -8.8D-17, 3.1D-17, r^2= 5.8D-01 + MO Center= -4.3D-17, -1.2D-17, 1.4D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.963312 1 Ar dzz 17 -0.706160 1 Ar dyy - 14 -0.257152 1 Ar dxx - + 19 0.995432 1 Ar dzz 17 -0.570578 1 Ar dyy + 14 -0.424854 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 1.159221D+00 - MO Center= 6.0D-17, -1.7D-16, 3.0D-18, r^2= 5.8D-01 + MO Center= 1.3D-16, -2.6D-16, 1.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.727760 1 Ar dxy - + 14 0.888084 1 Ar dxx 17 -0.804388 1 Ar dyy + 15 -0.290117 1 Ar dxy 16 0.173615 1 Ar dxz + Vector 16 Occ=0.000000D+00 E= 1.159221D+00 - MO Center= 7.5D-18, -8.1D-17, -9.9D-18, r^2= 5.8D-01 + MO Center= 2.6D-17, 1.3D-16, -3.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.955627 1 Ar dxx 17 -0.698436 1 Ar dyy - 19 -0.257191 1 Ar dzz 16 0.187235 1 Ar dxz - 18 -0.170456 1 Ar dyz - + 15 1.598071 1 Ar dxy 16 -0.525816 1 Ar dxz + 18 0.252759 1 Ar dyz 14 0.164213 1 Ar dxx + 17 -0.161008 1 Ar dyy + Vector 17 Occ=0.000000D+00 E= 1.159221D+00 - MO Center= -1.6D-16, 4.7D-17, 2.8D-17, r^2= 5.8D-01 + MO Center= 1.7D-16, 9.4D-18, -3.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.679501 1 Ar dxz 18 -0.359542 1 Ar dyz - + 16 1.632571 1 Ar dxz 15 0.513552 1 Ar dxy + 18 0.253697 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 1.159221D+00 - MO Center= -4.6D-18, -1.9D-17, 4.8D-17, r^2= 5.8D-01 + MO Center= -2.5D-17, 1.8D-16, 1.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.684581 1 Ar dyz 16 0.375556 1 Ar dxz - + 18 1.692828 1 Ar dyz 15 -0.313394 1 Ar dxy + 16 -0.167030 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.630432D+00 - MO Center= -2.2D-19, -9.2D-18, 7.3D-18, r^2= 6.3D-01 + MO Center= -1.7D-18, -1.2D-18, -2.8D-18, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.847165 1 Ar s 14 -2.021063 1 Ar dxx 17 -2.021063 1 Ar dyy 19 -2.021063 1 Ar dzz 4 0.889427 1 Ar s 2 0.673452 1 Ar s 1 -0.196217 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 9.99E-4 1.00E-3 1.00E-3 1.87E-4 1.88E-4 1.90E-4 4.74E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.42E-2 2.50E-2 2.53E-2 2.53E-2 2.54E-2 2.54E-2 0.0 0.0 0.0 +dft: xc 4 4 4 4.10E-2 4.17E-2 4.30E-2 4.34E-2 4.34E-2 4.34E-2 1.09E-2 0.0 0.0 0.0 +dft:xcrho 32 38 44 4.00E-3 5.25E-3 6.00E-3 4.79E-3 4.96E-3 5.10E-3 1.16E-4 0.0 0.0 0.0 +dft:tabcd 32 38 44 1.00E-3 2.25E-3 3.00E-3 3.38E-3 3.51E-3 3.64E-3 8.28E-5 0.0 0.0 0.0 +dft:ebf 32 38 44 6.00E-3 6.25E-3 7.00E-3 4.46E-3 4.66E-3 4.93E-3 1.12E-4 0.0 0.0 0.0 +dft:excf 32 38 44 5.00E-3 6.25E-3 8.00E-3 7.15E-3 7.49E-3 7.91E-3 1.80E-4 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 0.0 0.0 3.30E-4 3.33E-4 3.34E-4 6.68E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.88E-5 3.06E-5 3.19E-5 7.99E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 0.0 0.0 0.0 4.03E-4 4.03E-4 4.03E-4 1.01E-4 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.44E-3 1.44E-3 1.44E-3 3.60E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 4.20E-2 4.27E-2 4.40E-2 4.38E-2 4.38E-2 4.38E-2 1.10E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 0.0 0.0 0.0 8.92E-4 9.26E-4 9.40E-4 2.85E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 5.00E-3 4.68E-3 4.71E-3 4.73E-3 4.73E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.10E-2 7.52E-2 7.70E-2 7.81E-2 7.81E-2 7.81E-2 7.81E-2 0.0 0.0 0.0 +dft:total 1 1 1 7.80E-2 8.25E-2 8.40E-2 8.78E-2 8.78E-2 8.78E-2 8.78E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.18D+02 + with a timing overhead of 1.09D-04s - Task times cpu: 1.0s wall: 1.0s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -11869,12 +16499,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -11886,7 +16516,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11901,7 +16531,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11910,18 +16540,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PW91 LDA Correlation (JP Perdew, Y Wang, Phys.Rev.B 45, 13244 (1992) doi:10.1103/PhysRevB.45.13244) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -11930,190 +16554,302 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 5.8 + Time prior to 1st pass: 5.8 - Time after variat. SCF: 40.9 - Time prior to 1st pass: 40.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -528.1460528741 -5.28D+02 4.62D-03 6.61D-03 41.1 - d= 0,ls=0.0,diis 2 -528.1467135779 -6.61D-04 9.51D-04 3.92D-04 41.4 - d= 0,ls=0.0,diis 3 -528.1467491037 -3.55D-05 4.31D-05 7.38D-07 41.6 - d= 0,ls=0.0,diis 4 -528.1467491619 -5.81D-08 4.68D-06 5.74D-09 41.8 + d= 0,ls=0.0,diis 1 -528.1460528721 -5.28D+02 4.62D-03 6.61D-03 5.8 + d= 0,ls=0.0,diis 2 -528.1467135760 -6.61D-04 9.51D-04 3.92D-04 5.8 + d= 0,ls=0.0,diis 3 -528.1467491035 -3.55D-05 4.31D-05 7.38D-07 5.8 + d= 0,ls=0.0,diis 4 -528.1467491616 -5.81D-08 4.68D-06 5.74D-09 5.8 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -528.146749161878 - One electron energy = -728.506739436898 - Coulomb energy = 231.931215531004 - Exchange-Corr. energy = -31.571225255983 + Total DFT energy = -528.146749161603 + One electron energy = -728.506739431559 + Coulomb energy = 231.931215525660 + Exchange-Corr. energy = -31.571225255704 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 18.000000110452 - - Total iterative time = 0.9s + Numeric. integr. density = 18.000000110447 + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.186932D+02 - MO Center= 6.1D-18, 4.0D-18, -1.9D-19, r^2= 2.8D-03 + MO Center= 1.9D-18, -1.8D-18, -2.3D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996345 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.238205D+01 - MO Center= 2.1D-17, 6.4D-17, -1.1D-16, r^2= 5.6D-02 + MO Center= 6.8D-17, 3.8D-18, 4.4D-17, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.052996 1 Ar s 1 -0.313827 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-9.638209D+00 - MO Center= 4.3D-17, -2.4D-17, 6.8D-17, r^2= 4.9D-02 + MO Center= -1.6D-17, -3.3D-17, -2.6D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.914268 1 Ar pz 5 0.378762 1 Ar px - + 6 0.734071 1 Ar py 5 0.490016 1 Ar px + 7 -0.466274 1 Ar pz + Vector 4 Occ=2.000000D+00 E=-9.638209D+00 - MO Center= -3.0D-17, 8.7D-18, 1.7D-17, r^2= 4.9D-02 + MO Center= -4.7D-17, -2.2D-18, -2.5D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.855903 1 Ar px 6 0.420816 1 Ar py - 7 -0.294500 1 Ar pz - + 7 0.754744 1 Ar pz 5 0.651754 1 Ar px + Vector 5 Occ=2.000000D+00 E=-9.638209D+00 - MO Center= 2.9D-17, 3.9D-18, -2.1D-17, r^2= 4.9D-02 + MO Center= -1.6D-17, 1.4D-17, 8.2D-18, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.895690 1 Ar py 5 -0.346923 1 Ar px - 7 0.271608 1 Ar pz - + 6 0.674952 1 Ar py 5 -0.575750 1 Ar px + 7 0.457535 1 Ar pz + Vector 6 Occ=2.000000D+00 E=-1.332490D+00 - MO Center= -2.3D-16, 5.4D-17, 5.8D-17, r^2= 6.5D-01 + MO Center= -2.3D-17, 4.6D-17, 1.9D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.633512 1 Ar s 4 0.454124 1 Ar s 2 0.389452 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-6.446445D-01 - MO Center= 2.4D-16, 2.1D-16, 3.5D-17, r^2= 9.2D-01 + MO Center= -2.5D-17, -4.6D-17, 1.4D-18, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.790413 1 Ar px 11 0.316104 1 Ar px - 5 -0.304222 1 Ar px 9 0.218265 1 Ar py - + 9 0.719705 1 Ar py 8 0.379699 1 Ar px + 12 0.287826 1 Ar py 6 -0.277007 1 Ar py + 11 0.151850 1 Ar px + Vector 8 Occ=2.000000D+00 E=-6.446445D-01 - MO Center= 1.6D-17, -1.4D-16, -4.7D-17, r^2= 9.2D-01 + MO Center= -7.6D-17, -2.6D-19, -1.6D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.790279 1 Ar py 12 0.316051 1 Ar py - 6 -0.304171 1 Ar py 8 -0.218726 1 Ar px - + 8 0.656295 1 Ar px 9 -0.389343 1 Ar py + 10 -0.300782 1 Ar pz 11 0.262467 1 Ar px + 5 -0.252602 1 Ar px 12 -0.155707 1 Ar py + Vector 9 Occ=2.000000D+00 E=-6.446445D-01 - MO Center= 9.0D-18, -6.5D-17, -1.2D-16, r^2= 9.2D-01 + MO Center= -1.1D-16, 1.2D-16, -9.3D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.819752 1 Ar pz 13 0.327838 1 Ar pz - 7 -0.315515 1 Ar pz - + 10 0.756093 1 Ar pz 8 0.312868 1 Ar px + 13 0.302379 1 Ar pz 7 -0.291013 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 5.696354D-01 - MO Center= 4.2D-17, 5.9D-17, 1.7D-16, r^2= 2.5D+00 + MO Center= 1.1D-16, 8.7D-16, -1.6D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.105837 1 Ar pz 10 -0.965405 1 Ar pz - 11 0.498504 1 Ar px 8 -0.435198 1 Ar px - 7 0.267112 1 Ar pz - + 12 1.199933 1 Ar py 9 -1.047551 1 Ar py + 6 0.289841 1 Ar py 11 0.172990 1 Ar px + 8 -0.151021 1 Ar px + Vector 11 Occ=0.000000D+00 E= 5.696354D-01 - MO Center= -8.4D-16, -1.2D-16, 3.2D-16, r^2= 2.5D+00 + MO Center= -1.5D-16, -2.0D-16, -1.3D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.103775 1 Ar px 8 -0.963604 1 Ar px - 13 -0.498409 1 Ar pz 10 0.435115 1 Ar pz - 5 0.266614 1 Ar px - + 11 1.065177 1 Ar px 8 -0.929908 1 Ar px + 13 0.554063 1 Ar pz 10 -0.483702 1 Ar pz + 5 0.257291 1 Ar px 12 -0.173121 1 Ar py + 9 0.151136 1 Ar py + Vector 12 Occ=0.000000D+00 E= 5.696354D-01 - MO Center= -1.1D-16, 1.3D-15, 1.1D-16, r^2= 2.5D+00 + MO Center= -1.9D-16, 1.3D-16, 2.9D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.211013 1 Ar py 9 -1.057225 1 Ar py - 6 0.292517 1 Ar py - + 13 1.078322 1 Ar pz 10 -0.941384 1 Ar pz + 11 -0.554104 1 Ar px 8 0.483737 1 Ar px + 7 0.260466 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 6.873336D-01 - MO Center= 9.1D-16, -1.1D-15, -5.8D-16, r^2= 1.7D+00 + MO Center= 2.0D-16, -8.8D-16, -1.7D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.968754 1 Ar s 3 -1.279823 1 Ar s 14 -0.284458 1 Ar dxx 17 -0.284458 1 Ar dyy 19 -0.284458 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.159393D+00 - MO Center= -1.8D-16, 1.2D-16, -1.3D-17, r^2= 5.8D-01 + MO Center= -1.8D-17, 3.8D-17, -1.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.722917 1 Ar dxy 16 -0.172942 1 Ar dxz - + 19 0.998718 1 Ar dzz 14 -0.511062 1 Ar dxx + 17 -0.487656 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 1.159393D+00 - MO Center= 1.1D-17, -2.6D-16, -2.7D-16, r^2= 5.8D-01 + MO Center= -1.1D-16, -2.7D-16, -1.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.729562 1 Ar dyz - + 17 -0.868652 1 Ar dyy 14 0.850787 1 Ar dxx + Vector 16 Occ=0.000000D+00 E= 1.159393D+00 - MO Center= -1.7D-17, 1.8D-17, 1.4D-16, r^2= 5.8D-01 + MO Center= 3.2D-16, 9.2D-18, 7.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.693122 1 Ar dxz 19 -0.179166 1 Ar dzz - 15 0.174522 1 Ar dxy - + 16 1.387033 1 Ar dxz 15 1.016685 1 Ar dxy + 18 -0.202368 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 1.159393D+00 - MO Center= 7.9D-19, -1.7D-16, 8.7D-18, r^2= 5.8D-01 + MO Center= -6.4D-17, 6.3D-18, 1.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.996128 1 Ar dyy 14 -0.558415 1 Ar dxx - 19 -0.437714 1 Ar dzz - + 15 1.393175 1 Ar dxy 16 -0.985136 1 Ar dxz + 18 0.254456 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 1.159393D+00 - MO Center= -1.7D-17, -6.9D-19, -5.8D-17, r^2= 5.8D-01 + MO Center= -1.3D-17, -1.1D-17, 1.3D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.879834 1 Ar dzz 14 0.820278 1 Ar dxx - 16 -0.306825 1 Ar dxz - + 18 1.695855 1 Ar dyz 16 0.306281 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.630567D+00 - MO Center= -2.3D-17, 1.7D-17, 2.4D-18, r^2= 6.3D-01 + MO Center= -6.0D-18, -1.1D-17, -1.5D-19, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.847180 1 Ar s 14 -2.021059 1 Ar dxx 17 -2.021059 1 Ar dyy 19 -2.021059 1 Ar dzz 4 0.889401 1 Ar s 2 0.673450 1 Ar s 1 -0.196217 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.79E-4 1.80E-4 1.82E-4 4.55E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.42E-2 2.50E-2 2.53E-2 2.53E-2 2.53E-2 2.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 3.80E-2 3.92E-2 4.00E-2 4.21E-2 4.21E-2 4.21E-2 1.05E-2 0.0 0.0 0.0 +dft:xcrho 32 38 40 4.00E-3 4.50E-3 6.00E-3 4.80E-3 4.97E-3 5.19E-3 1.30E-4 0.0 0.0 0.0 +dft:tabcd 32 38 40 2.00E-3 2.75E-3 4.00E-3 3.44E-3 3.95E-3 4.91E-3 1.23E-4 0.0 0.0 0.0 +dft:ebf 32 38 40 6.00E-3 7.00E-3 8.00E-3 4.53E-3 4.64E-3 4.73E-3 1.18E-4 0.0 0.0 0.0 +dft:excf 32 38 40 4.00E-3 5.00E-3 6.00E-3 5.24E-3 5.46E-3 5.64E-3 1.41E-4 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 7.50E-4 1.00E-3 3.33E-4 3.34E-4 3.36E-4 6.72E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.03E-5 3.12E-5 3.22E-5 8.05E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 9.99E-4 1.00E-3 1.00E-3 4.09E-4 4.10E-4 4.11E-4 1.03E-4 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 1.47E-3 1.47E-3 1.47E-3 3.68E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 3.90E-2 4.02E-2 4.10E-2 4.25E-2 4.25E-2 4.25E-2 1.06E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 2.00E-3 2.00E-3 2.00E-3 9.07E-4 9.41E-4 9.55E-4 2.89E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.75E-3 4.00E-3 4.67E-3 4.71E-3 4.72E-3 4.72E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.80E-2 7.07E-2 7.40E-2 7.67E-2 7.68E-2 7.68E-2 7.68E-2 0.0 0.0 0.0 +dft:total 1 1 1 7.70E-2 7.90E-2 8.20E-2 8.58E-2 8.58E-2 8.58E-2 8.58E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.18D+02 + with a timing overhead of 1.09D-04s - Task times cpu: 1.0s wall: 1.0s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 T T F F F 1.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -12131,12 +16867,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -12148,7 +16884,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12163,7 +16899,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12172,18 +16908,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B97 Correlation (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -12192,198 +16922,304 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 5.9 + Time prior to 1st pass: 5.9 - Time after variat. SCF: 41.9 - Time prior to 1st pass: 41.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.7059142432 -5.28D+02 3.68D-03 3.67D-03 42.2 - d= 0,ls=0.0,diis 2 -527.7063095774 -3.95D-04 7.26D-04 2.36D-04 42.5 - d= 0,ls=0.0,diis 3 -527.7063317220 -2.21D-05 2.14D-05 1.88D-07 42.8 - d= 0,ls=0.0,diis 4 -527.7063317396 -1.75D-08 4.03D-06 3.87D-09 43.1 + d= 0,ls=0.0,diis 1 -527.7059142449 -5.28D+02 3.68D-03 3.67D-03 5.9 + d= 0,ls=0.0,diis 2 -527.7063095790 -3.95D-04 7.26D-04 2.36D-04 5.9 + d= 0,ls=0.0,diis 3 -527.7063317217 -2.21D-05 2.14D-05 1.88D-07 6.0 + d= 0,ls=0.0,diis 4 -527.7063317393 -1.75D-08 4.03D-06 3.88D-09 6.0 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.706331739553 - One electron energy = -728.416219597176 - Coulomb energy = 231.832303238767 - Exchange-Corr. energy = -31.122415381143 + Total DFT energy = -527.706331739277 + One electron energy = -728.416219601868 + Coulomb energy = 231.832303244268 + Exchange-Corr. energy = -31.122415381678 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000111931 - Total iterative time = 1.2s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.186597D+02 - MO Center= 5.9D-18, 5.5D-18, 4.2D-19, r^2= 2.8D-03 + MO Center= 3.7D-18, -9.7D-19, -8.3D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996325 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.236834D+01 - MO Center= 2.3D-17, 1.6D-17, -1.2D-17, r^2= 5.6D-02 + MO Center= 5.7D-17, -8.6D-17, 2.7D-17, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.052654 1 Ar s 1 -0.313761 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-9.625314D+00 - MO Center= 1.5D-19, 7.4D-18, -2.5D-17, r^2= 4.9D-02 + MO Center= -4.2D-17, -7.8D-18, -2.5D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.780565 1 Ar px 7 -0.566206 1 Ar pz - 6 0.257374 1 Ar py - + 5 0.720396 1 Ar px 7 0.634632 1 Ar pz + 6 0.272735 1 Ar py + Vector 4 Occ=2.000000D+00 E=-9.625314D+00 - MO Center= -2.5D-17, -1.1D-17, 3.4D-18, r^2= 4.9D-02 + MO Center= -2.5D-17, 8.1D-17, -1.7D-18, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.809230 1 Ar pz 5 0.584109 1 Ar px - + 6 0.943236 1 Ar py 5 -0.324055 1 Ar px + Vector 5 Occ=2.000000D+00 E=-9.625314D+00 - MO Center= 1.1D-19, -2.8D-17, 6.8D-18, r^2= 4.9D-02 + MO Center= 1.9D-17, 2.0D-17, -3.4D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.964259 1 Ar py 5 -0.213652 1 Ar px - + 7 0.769381 1 Ar pz 5 -0.610025 1 Ar px + 6 -0.178982 1 Ar py + Vector 6 Occ=2.000000D+00 E=-1.320845D+00 - MO Center= 4.2D-17, -1.7D-16, 5.0D-17, r^2= 6.6D-01 + MO Center= -1.2D-16, 2.2D-16, 2.7D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.635445 1 Ar s 4 0.456957 1 Ar s 2 0.390324 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-6.335750D-01 - MO Center= -8.1D-17, 2.3D-16, -1.1D-16, r^2= 9.3D-01 + MO Center= -3.3D-17, -2.0D-16, -8.8D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.718591 1 Ar py 10 -0.379957 1 Ar pz - 12 0.289976 1 Ar py 6 -0.276973 1 Ar py - 13 -0.153326 1 Ar pz - + 9 0.763228 1 Ar py 12 0.307989 1 Ar py + 6 -0.294178 1 Ar py 8 0.260675 1 Ar px + Vector 8 Occ=2.000000D+00 E=-6.335750D-01 - MO Center= -7.4D-17, 2.3D-17, 1.8D-16, r^2= 9.3D-01 + MO Center= 1.7D-17, 7.0D-17, -1.0D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.676716 1 Ar px 10 -0.364059 1 Ar pz - 9 -0.281352 1 Ar py 11 0.273078 1 Ar px - 5 -0.260833 1 Ar px - + 10 0.780201 1 Ar pz 13 0.314838 1 Ar pz + 7 -0.300720 1 Ar pz 8 -0.239497 1 Ar px + Vector 9 Occ=2.000000D+00 E=-6.335750D-01 - MO Center= -3.6D-17, -2.0D-17, -1.8D-17, r^2= 9.3D-01 + MO Center= 2.1D-16, -9.0D-17, 9.8D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.626687 1 Ar pz 8 0.450328 1 Ar px - 9 0.272233 1 Ar py 13 0.252890 1 Ar pz - 7 -0.241550 1 Ar pz 11 0.181723 1 Ar px - 5 -0.173574 1 Ar px - + 8 0.737789 1 Ar px 11 0.297723 1 Ar px + 9 -0.289060 1 Ar py 5 -0.284373 1 Ar px + 10 0.204339 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 5.787483D-01 - MO Center= 3.6D-17, -5.0D-16, 7.5D-16, r^2= 2.5D+00 + MO Center= 3.1D-18, 1.3D-16, 6.7D-18, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.982388 1 Ar pz 10 -0.859251 1 Ar pz - 12 -0.710437 1 Ar py 9 0.621387 1 Ar py - 7 0.238039 1 Ar pz 6 -0.172144 1 Ar py - + 13 -0.865806 1 Ar pz 12 0.833428 1 Ar py + 10 0.757282 1 Ar pz 9 -0.728962 1 Ar py + 7 -0.209791 1 Ar pz 6 0.201945 1 Ar py + 11 -0.160922 1 Ar px + Vector 11 Occ=0.000000D+00 E= 5.787483D-01 - MO Center= 3.3D-17, -1.8D-16, -1.7D-16, r^2= 2.5D+00 + MO Center= -1.4D-17, 2.3D-17, 7.0D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.967914 1 Ar py 9 -0.846591 1 Ar py - 13 0.703485 1 Ar pz 10 -0.615307 1 Ar pz - 6 0.234532 1 Ar py 11 -0.195881 1 Ar px - 8 0.171329 1 Ar px 7 0.170459 1 Ar pz - + 12 0.880598 1 Ar py 13 0.817374 1 Ar pz + 9 -0.770220 1 Ar py 10 -0.714920 1 Ar pz + 6 0.213375 1 Ar py 7 0.198055 1 Ar pz + 11 0.162986 1 Ar px + Vector 12 Occ=0.000000D+00 E= 5.787483D-01 - MO Center= 3.8D-16, 3.5D-16, -1.2D-17, r^2= 2.5D+00 + MO Center= -2.7D-16, -5.9D-17, 6.7D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.196427 1 Ar px 8 -1.046461 1 Ar px - 5 0.289902 1 Ar px 12 0.168937 1 Ar py - + 11 1.190654 1 Ar px 8 -1.041412 1 Ar px + 5 0.288503 1 Ar px 13 -0.228906 1 Ar pz + 10 0.200214 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 6.945167D-01 - MO Center= -3.0D-16, 7.2D-16, -7.2D-16, r^2= 1.7D+00 + MO Center= 2.9D-16, -1.4D-16, -8.1D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.967818 1 Ar s 3 -1.282466 1 Ar s 14 -0.283431 1 Ar dxx 17 -0.283431 1 Ar dyy 19 -0.283431 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.171666D+00 - MO Center= 1.5D-17, -7.1D-17, 4.3D-17, r^2= 5.8D-01 + MO Center= -1.1D-17, -1.9D-17, -7.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.663319 1 Ar dyz 15 0.413646 1 Ar dxy - 16 -0.195949 1 Ar dxz - + 19 0.941848 1 Ar dzz 17 -0.756935 1 Ar dyy + 14 -0.184913 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 1.171666D+00 - MO Center= 3.8D-17, -1.1D-16, -1.1D-16, r^2= 5.8D-01 + MO Center= 4.1D-17, -7.0D-17, 1.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.972402 1 Ar dxz 15 0.936141 1 Ar dxy - 19 0.600158 1 Ar dzz 17 -0.422570 1 Ar dyy - 18 -0.193623 1 Ar dyz 14 -0.177588 1 Ar dxx - + 14 0.943348 1 Ar dxx 17 -0.638199 1 Ar dyy + 18 0.425868 1 Ar dyz 19 -0.305149 1 Ar dzz + 15 0.187535 1 Ar dxy + Vector 16 Occ=0.000000D+00 E= 1.171666D+00 - MO Center= -3.2D-17, -7.9D-17, 8.9D-17, r^2= 5.8D-01 + MO Center= -6.0D-17, 3.4D-17, -9.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -1.220728 1 Ar dxz 15 1.150437 1 Ar dxy - 18 -0.429878 1 Ar dyz - + 18 1.418926 1 Ar dyz 15 0.864924 1 Ar dxy + 14 -0.272354 1 Ar dxx + Vector 17 Occ=0.000000D+00 E= 1.171666D+00 - MO Center= -7.8D-17, -1.2D-16, -1.2D-16, r^2= 5.8D-01 + MO Center= 1.5D-16, 1.7D-16, -8.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.791782 1 Ar dxy 19 -0.776018 1 Ar dzz - 16 0.724262 1 Ar dxz 17 0.490267 1 Ar dyy - 14 0.285750 1 Ar dxx - + 15 1.442891 1 Ar dxy 18 -0.890474 1 Ar dyz + 16 -0.347482 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 1.171666D+00 - MO Center= 6.0D-17, 7.4D-17, -1.5D-17, r^2= 5.8D-01 + MO Center= -1.4D-17, -2.6D-18, -2.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.938629 1 Ar dxx 17 -0.761937 1 Ar dyy - 19 -0.176691 1 Ar dzz - + 16 1.690434 1 Ar dxz 15 0.367155 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.631530D+00 - MO Center= 3.1D-18, -5.2D-18, -1.3D-17, r^2= 6.4D-01 + MO Center= -1.7D-17, -6.6D-19, -6.8D-18, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.846005 1 Ar s 14 -2.021220 1 Ar dxx 17 -2.021220 1 Ar dyy 19 -2.021220 1 Ar dzz 4 0.890020 1 Ar s 2 0.673494 1 Ar s 1 -0.196223 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.86E-4 1.87E-4 1.88E-4 4.70E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.20E-2 2.35E-2 2.40E-2 2.54E-2 2.54E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.11 0.12 0.12 0.12 0.12 0.12 3.07E-2 0.0 0.0 0.0 +dft:xcrho 28 38 48 8.00E-3 1.05E-2 1.20E-2 1.09E-2 1.17E-2 1.21E-2 2.52E-4 0.0 0.0 0.0 +dft:tabcd 28 38 48 1.40E-2 1.52E-2 1.80E-2 1.44E-2 1.57E-2 1.72E-2 3.57E-4 0.0 0.0 0.0 +dft:ebf 28 38 48 1.30E-2 1.42E-2 1.60E-2 1.35E-2 1.40E-2 1.45E-2 3.03E-4 0.0 0.0 0.0 +dft:excf 28 38 48 5.00E-2 5.42E-2 5.80E-2 5.19E-2 5.35E-2 5.56E-2 1.16E-3 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 7.50E-4 1.00E-3 3.35E-4 3.36E-4 3.37E-4 6.74E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 5.00E-4 1.00E-3 3.46E-5 3.58E-5 3.70E-5 9.24E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 0.0 7.50E-4 1.00E-3 4.11E-4 4.12E-4 4.13E-4 1.03E-4 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.75E-3 3.00E-3 1.47E-3 1.47E-3 1.47E-3 3.68E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.12 0.12 0.12 0.12 0.12 0.12 3.08E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 1.00E-3 1.75E-3 2.00E-3 9.14E-4 9.46E-4 9.62E-4 2.91E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.50E-3 5.00E-3 4.73E-3 4.77E-3 4.78E-3 4.78E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.15 0.15 0.15 0.16 0.16 0.16 0.16 0.0 0.0 0.0 +dft:total 1 1 1 0.15 0.16 0.16 0.17 0.17 0.17 0.17 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.18D+02 + with a timing overhead of 1.09D-04s - Task times cpu: 1.3s wall: 1.3s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 T T F F F 1.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -12401,12 +17237,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997-1 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -12418,7 +17254,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12433,7 +17269,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12442,18 +17278,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B97-1 Correlation (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -12462,188 +17292,303 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 6.0 + Time prior to 1st pass: 6.0 - Time after variat. SCF: 43.2 - Time prior to 1st pass: 43.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.6680752012 -5.28D+02 3.66D-03 3.55D-03 43.5 - d= 0,ls=0.0,diis 2 -527.6684618861 -3.87D-04 7.15D-04 2.30D-04 43.8 - d= 0,ls=0.0,diis 3 -527.6684835267 -2.16D-05 1.95D-05 1.52D-07 44.1 - d= 0,ls=0.0,diis 4 -527.6684835427 -1.60D-08 4.13D-06 3.95D-09 44.4 + d= 0,ls=0.0,diis 1 -527.6680752035 -5.28D+02 3.66D-03 3.55D-03 6.1 + d= 0,ls=0.0,diis 2 -527.6684618883 -3.87D-04 7.15D-04 2.30D-04 6.1 + d= 0,ls=0.0,diis 3 -527.6684835264 -2.16D-05 1.95D-05 1.52D-07 6.1 + d= 0,ls=0.0,diis 4 -527.6684835424 -1.60D-08 4.13D-06 3.95D-09 6.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.668483542660 - One electron energy = -728.412232719504 - Coulomb energy = 231.827770556111 - Exchange-Corr. energy = -31.084021379266 + Total DFT energy = -527.668483542385 + One electron energy = -728.412232725201 + Coulomb energy = 231.827770562698 + Exchange-Corr. energy = -31.084021379882 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000111995 - Total iterative time = 1.2s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.186565D+02 - MO Center= 9.0D-19, 5.2D-20, -3.0D-18, r^2= 2.8D-03 + MO Center= -6.8D-19, -1.4D-18, -3.8D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996321 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.236795D+01 - MO Center= 5.2D-18, 6.3D-18, 7.5D-17, r^2= 5.6D-02 + MO Center= 2.2D-17, -2.0D-17, 7.3D-17, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.052587 1 Ar s 1 -0.313747 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-9.625231D+00 - MO Center= -2.0D-17, 3.8D-17, -5.2D-17, r^2= 4.9D-02 + MO Center= 3.9D-17, 1.5D-17, -6.2D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.914845 1 Ar pz 6 -0.322830 1 Ar py - 5 0.234321 1 Ar px - + 7 0.915778 1 Ar pz 5 -0.361065 1 Ar px + 6 -0.164468 1 Ar py + Vector 4 Occ=2.000000D+00 E=-9.625231D+00 - MO Center= 1.1D-17, 6.8D-18, -1.0D-19, r^2= 4.9D-02 + MO Center= -2.1D-17, 3.3D-17, -1.2D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.964226 1 Ar px 7 -0.183022 1 Ar pz - 6 0.181216 1 Ar py - + 5 0.871000 1 Ar px 6 -0.405191 1 Ar py + 7 0.270640 1 Ar pz + Vector 5 Occ=2.000000D+00 E=-9.625231D+00 - MO Center= -2.5D-17, 8.8D-18, -8.5D-18, r^2= 4.9D-02 + MO Center= -9.1D-18, 2.3D-17, 1.7D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.926827 1 Ar py 7 0.354441 1 Ar pz - + 6 0.897127 1 Ar py 5 0.327198 1 Ar px + 7 0.290123 1 Ar pz + Vector 6 Occ=2.000000D+00 E=-1.320461D+00 - MO Center= -1.8D-16, -4.6D-17, -8.0D-17, r^2= 6.6D-01 + MO Center= -1.3D-16, -3.0D-17, -1.5D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.636134 1 Ar s 4 0.457338 1 Ar s 2 0.390522 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-6.332443D-01 - MO Center= 9.0D-17, 2.4D-16, -5.2D-17, r^2= 9.3D-01 + MO Center= 3.7D-17, -2.9D-17, 8.0D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.779149 1 Ar py 12 0.314535 1 Ar py - 6 -0.300361 1 Ar py 8 0.187772 1 Ar px - 10 0.164851 1 Ar pz - + 10 0.793529 1 Ar pz 13 0.320340 1 Ar pz + 7 -0.305904 1 Ar pz 8 -0.190674 1 Ar px + Vector 8 Occ=2.000000D+00 E=-6.332443D-01 - MO Center= 2.3D-16, -1.7D-16, -2.9D-17, r^2= 9.3D-01 + MO Center= -1.5D-16, -5.9D-17, -5.6D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.796394 1 Ar px 11 0.321497 1 Ar px - 5 -0.307009 1 Ar px 9 -0.184232 1 Ar py - + 9 0.800281 1 Ar py 12 0.323066 1 Ar py + 6 -0.308507 1 Ar py + Vector 9 Occ=2.000000D+00 E=-6.332443D-01 - MO Center= -6.5D-17, -2.0D-17, 8.6D-17, r^2= 9.3D-01 + MO Center= -4.3D-17, 1.2D-16, 1.0D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.800630 1 Ar pz 13 0.323207 1 Ar pz - 7 -0.308642 1 Ar pz 9 -0.168799 1 Ar py - + 8 0.782848 1 Ar px 11 0.316028 1 Ar px + 5 -0.301787 1 Ar px 10 0.176242 1 Ar pz + 9 0.159985 1 Ar py + Vector 10 Occ=0.000000D+00 E= 5.790679D-01 - MO Center= -3.5D-17, -2.1D-16, 1.9D-17, r^2= 2.5D+00 + MO Center= -1.2D-16, 7.0D-17, -4.1D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.211685 1 Ar py 9 -1.059893 1 Ar py - 6 0.293665 1 Ar py - + 13 1.176701 1 Ar pz 10 -1.029291 1 Ar pz + 7 0.285186 1 Ar pz 11 0.245711 1 Ar px + 8 -0.214930 1 Ar px 12 -0.158294 1 Ar py + Vector 11 Occ=0.000000D+00 E= 5.790679D-01 - MO Center= -7.1D-16, -4.3D-18, -7.8D-17, r^2= 2.5D+00 + MO Center= -5.4D-17, 4.7D-17, -5.1D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.211857 1 Ar px 8 -1.060043 1 Ar px - 5 0.293707 1 Ar px - + 12 1.047028 1 Ar py 9 -0.915863 1 Ar py + 11 0.611239 1 Ar px 8 -0.534666 1 Ar px + 6 0.253759 1 Ar py + Vector 12 Occ=0.000000D+00 E= 5.790679D-01 - MO Center= 3.3D-17, 5.4D-18, 5.3D-16, r^2= 2.5D+00 + MO Center= 6.2D-16, -3.8D-16, -2.3D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.212076 1 Ar pz 10 -1.060234 1 Ar pz - 7 0.293760 1 Ar pz - + 11 1.017875 1 Ar px 8 -0.890362 1 Ar px + 12 -0.590534 1 Ar py 9 0.516556 1 Ar py + 13 -0.291987 1 Ar pz 10 0.255408 1 Ar pz + 5 0.246693 1 Ar px + Vector 13 Occ=0.000000D+00 E= 6.941897D-01 - MO Center= 8.1D-16, 3.5D-16, -5.7D-16, r^2= 1.7D+00 + MO Center= -6.3D-16, 2.1D-16, 5.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.967648 1 Ar s 3 -1.283072 1 Ar s 14 -0.283146 1 Ar dxx 17 -0.283146 1 Ar dyy 19 -0.283146 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.172277D+00 - MO Center= 7.6D-17, -5.5D-17, 3.0D-17, r^2= 5.8D-01 + MO Center= 1.5D-17, 1.5D-16, -1.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.618869 1 Ar dxy 16 -0.467604 1 Ar dxz - 18 0.400499 1 Ar dyz - + 15 1.424370 1 Ar dxy 18 -0.977508 1 Ar dyz + Vector 15 Occ=0.000000D+00 E= 1.172277D+00 - MO Center= -2.0D-16, 8.2D-17, 2.4D-16, r^2= 5.8D-01 + MO Center= -3.1D-17, -2.0D-16, -2.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.659477 1 Ar dxz 15 0.490002 1 Ar dxy - + 17 0.987746 1 Ar dyy 19 -0.615147 1 Ar dzz + 14 -0.372599 1 Ar dxx + Vector 16 Occ=0.000000D+00 E= 1.172277D+00 - MO Center= -7.3D-18, -6.9D-17, -1.9D-18, r^2= 5.8D-01 + MO Center= -1.1D-16, -2.9D-17, 5.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.672706 1 Ar dyz 15 -0.371002 1 Ar dxy - + 14 0.919071 1 Ar dxx 19 -0.786459 1 Ar dzz + 18 0.158926 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 1.172277D+00 - MO Center= -6.4D-19, -1.8D-16, -4.9D-17, r^2= 5.8D-01 + MO Center= 8.0D-17, 9.1D-17, 1.8D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.991206 1 Ar dyy 19 -0.578607 1 Ar dzz - 14 -0.412600 1 Ar dxx 18 0.154750 1 Ar dyz - + 18 1.109988 1 Ar dyz 16 1.023906 1 Ar dxz + 15 0.845681 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 1.172277D+00 - MO Center= -5.0D-17, -5.1D-18, -1.3D-17, r^2= 5.8D-01 + MO Center= -1.0D-16, 4.1D-18, 3.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.909476 1 Ar dxx 19 -0.806933 1 Ar dzz - + 16 1.385795 1 Ar dxz 18 -0.885459 1 Ar dyz + 15 -0.499801 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.629855D+00 - MO Center= 2.2D-17, -1.2D-17, -5.8D-19, r^2= 6.4D-01 + MO Center= -1.5D-17, -8.8D-18, -3.3D-18, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.845694 1 Ar s 14 -2.021263 1 Ar dxx 17 -2.021263 1 Ar dyy 19 -2.021263 1 Ar dzz 4 0.890201 1 Ar s 2 0.673485 1 Ar s 1 -0.196216 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.93E-4 1.94E-4 1.96E-4 4.89E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.40E-2 2.40E-2 2.54E-2 2.54E-2 2.54E-2 2.54E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.12 0.12 0.12 0.12 0.12 0.12 3.07E-2 0.0 0.0 0.0 +dft:xcrho 28 38 48 1.00E-2 1.12E-2 1.30E-2 1.14E-2 1.17E-2 1.18E-2 2.47E-4 0.0 0.0 0.0 +dft:tabcd 28 38 48 1.40E-2 1.60E-2 2.00E-2 1.44E-2 1.55E-2 1.63E-2 3.40E-4 0.0 0.0 0.0 +dft:ebf 28 38 48 1.00E-2 1.25E-2 1.50E-2 1.34E-2 1.39E-2 1.47E-2 3.07E-4 0.0 0.0 0.0 +dft:excf 28 38 48 5.20E-2 5.45E-2 5.70E-2 5.17E-2 5.36E-2 5.66E-2 1.18E-3 0.0 0.0 0.0 +dft:diag 5 5 5 9.99E-4 1.00E-3 1.00E-3 3.36E-4 3.37E-4 3.38E-4 6.77E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 7.50E-4 1.00E-3 3.81E-5 3.89E-5 4.01E-5 1.00E-5 0.0 0.0 0.0 +dft:bld12 4 4 4 1.00E-3 1.00E-3 1.00E-3 4.15E-4 4.16E-4 4.19E-4 1.05E-4 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.46E-3 1.46E-3 1.46E-3 3.66E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.12 0.12 0.12 0.12 0.12 0.12 3.08E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 1.00E-3 1.00E-3 1.00E-3 9.09E-4 9.46E-4 9.59E-4 2.91E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 2.50E-3 4.00E-3 4.69E-3 4.73E-3 4.74E-3 4.74E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.15 0.15 0.15 0.16 0.16 0.16 0.16 0.0 0.0 0.0 +dft:total 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.18D+02 + with a timing overhead of 1.09D-04s - Task times cpu: 1.3s wall: 1.3s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 T T F F F 1.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -12661,12 +17606,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -12678,7 +17623,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12693,7 +17638,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12702,18 +17647,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 LYP Correlation (C Lee, W Yang, RG Parr, Phys.Rev.B 37, 785 (1988) doi:10.1103/PhysRevB.37.785) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -12722,195 +17661,299 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 6.2 + Time prior to 1st pass: 6.2 - Time after variat. SCF: 44.5 - Time prior to 1st pass: 44.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4740720266 -5.27D+02 2.51D-03 1.86D-03 44.8 - d= 0,ls=0.0,diis 2 -527.4742568778 -1.85D-04 5.31D-04 1.15D-04 45.0 - d= 0,ls=0.0,diis 3 -527.4742684765 -1.16D-05 2.00D-05 2.41D-07 45.2 - d= 0,ls=0.0,diis 4 -527.4742684962 -1.97D-08 1.73D-06 1.06D-09 45.4 + d= 0,ls=0.0,diis 1 -527.4740720259 -5.27D+02 2.51D-03 1.86D-03 6.2 + d= 0,ls=0.0,diis 2 -527.4742568772 -1.85D-04 5.31D-04 1.15D-04 6.2 + d= 0,ls=0.0,diis 3 -527.4742684762 -1.16D-05 2.00D-05 2.41D-07 6.2 + d= 0,ls=0.0,diis 4 -527.4742684959 -1.97D-08 1.73D-06 1.06D-09 6.3 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.474268496207 - One electron energy = -728.310120678029 - Coulomb energy = 231.717441189827 - Exchange-Corr. energy = -30.881589008006 + Total DFT energy = -527.474268495931 + One electron energy = -728.310120677226 + Coulomb energy = 231.717441189391 + Exchange-Corr. energy = -30.881589008096 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000113828 - Total iterative time = 0.9s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.186404D+02 - MO Center= -5.2D-19, -3.0D-18, 4.4D-18, r^2= 2.8D-03 + MO Center= 2.2D-18, -2.3D-18, -5.6D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996326 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.235331D+01 - MO Center= -1.2D-17, 3.5D-17, -4.5D-17, r^2= 5.6D-02 + MO Center= 8.8D-17, 6.4D-18, 3.2D-16, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.052533 1 Ar s 1 -0.313719 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-9.609121D+00 - MO Center= -9.4D-18, 1.5D-17, 7.7D-18, r^2= 4.9D-02 + MO Center= -7.5D-17, -2.2D-17, -2.5D-16, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.975592 1 Ar px 7 -0.189664 1 Ar pz - + 7 0.945699 1 Ar pz 5 0.310282 1 Ar px + Vector 4 Occ=2.000000D+00 E=-9.609121D+00 - MO Center= -2.0D-19, -1.5D-17, -7.0D-18, r^2= 4.9D-02 + MO Center= -2.7D-18, 1.4D-17, -4.1D-18, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.783767 1 Ar py 7 0.615981 1 Ar pz - + 6 0.927736 1 Ar py 5 -0.364598 1 Ar px + Vector 5 Occ=2.000000D+00 E=-9.609121D+00 - MO Center= 8.7D-18, -1.4D-17, 3.2D-17, r^2= 4.9D-02 + MO Center= 6.5D-17, 7.2D-18, -3.4D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.761927 1 Ar pz 6 -0.611116 1 Ar py - 5 0.204800 1 Ar px - + 5 0.875632 1 Ar px 6 0.360457 1 Ar py + 7 -0.315083 1 Ar pz + Vector 6 Occ=2.000000D+00 E=-1.312521D+00 - MO Center= 1.2D-16, -1.9D-16, 1.0D-16, r^2= 6.6D-01 + MO Center= -7.1D-17, -1.8D-17, -3.4D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.634504 1 Ar s 4 0.456620 1 Ar s 2 0.390268 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-6.254391D-01 - MO Center= -8.2D-18, 2.2D-16, -6.3D-18, r^2= 9.3D-01 + MO Center= 1.8D-16, -1.1D-16, -1.0D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.717500 1 Ar py 8 -0.315827 1 Ar px - 12 0.292869 1 Ar py 6 -0.276929 1 Ar py - 10 0.226013 1 Ar pz - + 9 0.787675 1 Ar py 12 0.321513 1 Ar py + 6 -0.304014 1 Ar py 10 -0.207134 1 Ar pz + Vector 8 Occ=2.000000D+00 E=-6.254391D-01 - MO Center= -1.6D-16, 1.3D-16, -3.9D-17, r^2= 9.3D-01 + MO Center= 4.5D-17, 5.0D-17, 1.3D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.734231 1 Ar px 11 0.299698 1 Ar px - 5 -0.283387 1 Ar px 10 0.261939 1 Ar pz - 9 0.240680 1 Ar py - + 10 0.786430 1 Ar pz 13 0.321005 1 Ar pz + 7 -0.303534 1 Ar pz 9 0.210142 1 Ar py + Vector 9 Occ=2.000000D+00 E=-6.254391D-01 - MO Center= 5.2D-17, -2.0D-17, -1.8D-16, r^2= 9.3D-01 + MO Center= 3.8D-17, -1.7D-17, 1.8D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.738878 1 Ar pz 9 -0.304797 1 Ar py - 13 0.301595 1 Ar pz 7 -0.285181 1 Ar pz - 8 -0.163684 1 Ar px - + 8 0.812609 1 Ar px 11 0.331690 1 Ar px + 5 -0.313638 1 Ar px + Vector 10 Occ=0.000000D+00 E= 5.796818D-01 - MO Center= -1.6D-16, -4.7D-16, -5.4D-17, r^2= 2.5D+00 + MO Center= 1.5D-16, 4.3D-16, 1.6D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.204303 1 Ar py 9 -1.055891 1 Ar py - 6 0.292840 1 Ar py - + 12 1.194758 1 Ar py 9 -1.047522 1 Ar py + 6 0.290519 1 Ar py 11 -0.186363 1 Ar px + 8 0.163397 1 Ar px + Vector 11 Occ=0.000000D+00 E= 5.796818D-01 - MO Center= 2.4D-17, 2.3D-17, 5.9D-16, r^2= 2.5D+00 + MO Center= 1.5D-16, -9.7D-17, 5.2D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.211580 1 Ar pz 10 -1.062271 1 Ar pz - 7 0.294610 1 Ar pz - + 13 1.112456 1 Ar pz 10 -0.975363 1 Ar pz + 11 0.480310 1 Ar px 8 -0.421119 1 Ar px + 7 0.270506 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 5.796818D-01 - MO Center= -2.4D-17, -1.1D-16, -9.8D-17, r^2= 2.5D+00 + MO Center= -1.8D-16, -1.5D-16, 2.9D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.204184 1 Ar px 8 -1.055787 1 Ar px - 5 0.292811 1 Ar px - + 11 1.096737 1 Ar px 8 -0.961581 1 Ar px + 13 -0.473940 1 Ar pz 10 0.415534 1 Ar pz + 5 0.266684 1 Ar px 12 0.202014 1 Ar py + 9 -0.177119 1 Ar py + Vector 13 Occ=0.000000D+00 E= 7.010789D-01 - MO Center= 1.4D-17, 3.4D-16, -6.6D-16, r^2= 1.7D+00 + MO Center= 3.4D-16, -4.1D-16, -3.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.968491 1 Ar s 3 -1.279629 1 Ar s 14 -0.284904 1 Ar dxx 17 -0.284904 1 Ar dyy 19 -0.284904 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.179085D+00 - MO Center= 8.4D-18, 1.2D-16, 1.3D-16, r^2= 5.8D-01 + MO Center= -1.4D-16, -1.3D-16, -1.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.965785 1 Ar dxx 17 -0.578171 1 Ar dyy - 19 -0.387614 1 Ar dzz 18 -0.294757 1 Ar dyz - 15 -0.215871 1 Ar dxy 16 -0.178845 1 Ar dxz - + 17 -0.889890 1 Ar dyy 14 0.839359 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 1.179085D+00 - MO Center= -4.8D-17, 1.7D-16, -1.0D-16, r^2= 5.8D-01 + MO Center= -2.9D-16, 1.2D-16, 2.3D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.844529 1 Ar dzz 17 0.805752 1 Ar dyy - 15 -0.380568 1 Ar dxy 18 -0.338164 1 Ar dyz - + 19 0.994697 1 Ar dzz 14 -0.541254 1 Ar dxx + 17 -0.453442 1 Ar dyy + Vector 16 Occ=0.000000D+00 E= 1.179085D+00 - MO Center= 1.2D-16, 1.9D-16, 3.4D-17, r^2= 5.8D-01 + MO Center= -1.5D-17, 7.6D-17, -9.8D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.626769 1 Ar dxy 19 -0.299093 1 Ar dzz - 16 0.206289 1 Ar dxz 18 0.196596 1 Ar dyz - 14 0.181353 1 Ar dxx - + 18 1.430287 1 Ar dyz 15 0.892527 1 Ar dxy + 16 0.391753 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 1.179085D+00 - MO Center= 4.3D-18, -8.6D-17, 7.3D-17, r^2= 5.8D-01 + MO Center= -2.1D-16, 1.8D-16, 9.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.636562 1 Ar dyz 15 -0.348273 1 Ar dxy - 16 0.215388 1 Ar dxz 19 -0.214302 1 Ar dzz - 14 0.170795 1 Ar dxx - + 15 1.472854 1 Ar dxy 18 -0.898391 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 1.179085D+00 - MO Center= -5.8D-17, -1.7D-17, 1.2D-16, r^2= 5.8D-01 + MO Center= 8.6D-18, -9.6D-18, -2.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.692983 1 Ar dxz 18 -0.285968 1 Ar dyz - 15 -0.202224 1 Ar dxy - + 16 1.685364 1 Ar dxz 18 -0.366480 1 Ar dyz + 15 -0.153714 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.646301D+00 - MO Center= 9.1D-18, -1.1D-17, -1.0D-17, r^2= 6.3D-01 + MO Center= -1.6D-17, -2.3D-18, 2.3D-17, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.847113 1 Ar s 14 -2.021013 1 Ar dxx 17 -2.021013 1 Ar dyy 19 -2.021013 1 Ar dzz 4 0.888704 1 Ar s 2 0.673708 1 Ar s 1 -0.196344 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.80E-4 1.81E-4 1.83E-4 4.58E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.40E-2 2.50E-2 2.55E-2 2.55E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 4 4 4 6.40E-2 6.72E-2 6.90E-2 7.07E-2 7.07E-2 7.07E-2 1.77E-2 0.0 0.0 0.0 +dft:xcrho 32 38 40 6.00E-3 8.25E-3 1.20E-2 1.14E-2 1.19E-2 1.24E-2 3.09E-4 0.0 0.0 0.0 +dft:tabcd 32 38 40 1.40E-2 1.70E-2 1.90E-2 1.57E-2 1.62E-2 1.70E-2 4.24E-4 0.0 0.0 0.0 +dft:ebf 32 38 40 1.20E-2 1.65E-2 1.90E-2 1.36E-2 1.40E-2 1.45E-2 3.62E-4 0.0 0.0 0.0 +dft:excf 32 38 40 3.00E-3 3.25E-3 4.00E-3 3.18E-3 3.35E-3 3.48E-3 8.69E-5 0.0 0.0 0.0 +dft:diag 5 5 5 9.99E-4 1.00E-3 1.00E-3 3.39E-4 3.40E-4 3.41E-4 6.81E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.93E-5 3.11E-5 3.24E-5 8.11E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 0.0 0.0 0.0 4.08E-4 4.10E-4 4.11E-4 1.03E-4 0.0 0.0 0.0 +dft:diis 4 4 4 0.0 7.50E-4 1.00E-3 1.50E-3 1.51E-3 1.51E-3 3.77E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 6.40E-2 6.72E-2 6.90E-2 7.11E-2 7.11E-2 7.11E-2 1.78E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 0.0 0.0 0.0 9.01E-4 9.35E-4 9.49E-4 2.87E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 4.60E-3 4.64E-3 4.65E-3 4.65E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.30E-2 9.90E-2 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.18D+02 + with a timing overhead of 8.72D-05s - Task times cpu: 1.0s wall: 1.0s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 T F F F F 1.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -12928,12 +17971,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -12945,7 +17988,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12960,7 +18003,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12969,18 +18012,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew81 Correlation (JP Perdew, A Zunger, Phys.Rev. B 23, 5048 (1981) doi:10.1103/PhysRevB.23.5048) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -12989,198 +18026,303 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 6.3 + Time prior to 1st pass: 6.3 - Time after variat. SCF: 45.6 - Time prior to 1st pass: 45.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -528.1440853516 -5.28D+02 4.50D-03 6.44D-03 45.8 - d= 0,ls=0.0,diis 2 -528.1447131364 -6.28D-04 9.30D-04 3.73D-04 46.0 - d= 0,ls=0.0,diis 3 -528.1447469275 -3.38D-05 4.24D-05 7.23D-07 46.2 - d= 0,ls=0.0,diis 4 -528.1447469875 -6.00D-08 4.72D-06 5.87D-09 46.4 + d= 0,ls=0.0,diis 1 -528.1440853496 -5.28D+02 4.50D-03 6.44D-03 6.3 + d= 0,ls=0.0,diis 2 -528.1447131345 -6.28D-04 9.30D-04 3.73D-04 6.3 + d= 0,ls=0.0,diis 3 -528.1447469273 -3.38D-05 4.24D-05 7.23D-07 6.3 + d= 0,ls=0.0,diis 4 -528.1447469872 -6.00D-08 4.72D-06 5.87D-09 6.3 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -528.144746987510 - One electron energy = -728.496523357517 - Coulomb energy = 231.920246561443 - Exchange-Corr. energy = -31.568470191436 + Total DFT energy = -528.144746987236 + One electron energy = -728.496523352249 + Coulomb energy = 231.920246556176 + Exchange-Corr. energy = -31.568470191163 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 18.000000110630 - - Total iterative time = 0.8s + Numeric. integr. density = 18.000000110625 + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.186946D+02 - MO Center= -6.6D-19, -2.1D-18, 1.4D-18, r^2= 2.8D-03 + MO Center= -5.4D-18, 6.5D-18, -2.4D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996346 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.238263D+01 - MO Center= -6.1D-17, -2.1D-17, 8.0D-17, r^2= 5.6D-02 + MO Center= -7.7D-17, 7.7D-17, 9.0D-17, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.053010 1 Ar s 1 -0.313830 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-9.638850D+00 - MO Center= 3.8D-17, 6.9D-17, -6.6D-17, r^2= 4.9D-02 + MO Center= -6.7D-18, 1.1D-17, -2.6D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.874509 1 Ar pz 6 -0.349656 1 Ar py - 5 -0.330724 1 Ar px - + 7 0.915957 1 Ar pz 5 0.393245 1 Ar px + Vector 4 Occ=2.000000D+00 E=-9.638850D+00 - MO Center= -1.2D-17, -2.7D-17, 3.4D-17, r^2= 4.9D-02 + MO Center= 1.1D-16, 1.4D-17, -2.9D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.795033 1 Ar px 7 0.457904 1 Ar pz - 6 0.393257 1 Ar py - + 5 0.913270 1 Ar px 7 -0.396286 1 Ar pz + Vector 5 Occ=2.000000D+00 E=-9.638850D+00 - MO Center= 5.2D-18, 5.0D-19, 1.2D-17, r^2= 4.9D-02 + MO Center= -8.2D-19, -6.3D-17, 1.7D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.848230 1 Ar py 5 -0.504924 1 Ar px - + 6 0.994143 1 Ar py + Vector 6 Occ=2.000000D+00 E=-1.332435D+00 - MO Center= -4.6D-17, -1.0D-16, -3.8D-17, r^2= 6.6D-01 + MO Center= 1.7D-16, -3.0D-16, -1.2D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.633376 1 Ar s 4 0.454404 1 Ar s 2 0.389445 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-6.446745D-01 - MO Center= 4.5D-17, 4.1D-17, 9.7D-18, r^2= 9.2D-01 + MO Center= -1.5D-17, 3.7D-17, 9.8D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.666321 1 Ar py 8 0.450767 1 Ar px - 12 0.266766 1 Ar py 6 -0.256468 1 Ar py - 11 0.180468 1 Ar px 5 -0.173501 1 Ar px - 10 -0.158832 1 Ar pz - + 10 0.810108 1 Ar pz 13 0.324332 1 Ar pz + 7 -0.311812 1 Ar pz + Vector 8 Occ=2.000000D+00 E=-6.446745D-01 - MO Center= 4.7D-17, -5.6D-18, -2.9D-17, r^2= 9.2D-01 + MO Center= -9.1D-17, 1.9D-16, -1.3D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.682666 1 Ar px 9 -0.421346 1 Ar py - 11 0.273310 1 Ar px 5 -0.262759 1 Ar px - 10 0.169816 1 Ar pz 12 -0.168689 1 Ar py - 6 0.162177 1 Ar py - + 9 0.779925 1 Ar py 12 0.312248 1 Ar py + 6 -0.300194 1 Ar py 8 0.224263 1 Ar px + Vector 9 Occ=2.000000D+00 E=-6.446745D-01 - MO Center= -4.5D-17, 3.7D-17, 1.4D-16, r^2= 9.2D-01 + MO Center= -9.1D-17, 9.6D-17, 3.5D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.786344 1 Ar pz 13 0.314819 1 Ar pz - 7 -0.302665 1 Ar pz 9 0.225581 1 Ar py - + 8 0.788612 1 Ar px 11 0.315726 1 Ar px + 5 -0.303538 1 Ar px 9 -0.219528 1 Ar py + Vector 10 Occ=0.000000D+00 E= 5.694747D-01 - MO Center= 2.8D-17, 7.7D-17, 1.3D-16, r^2= 2.5D+00 + MO Center= 2.6D-16, -3.4D-16, -6.6D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.085099 1 Ar pz 10 -0.947516 1 Ar pz - 12 0.542166 1 Ar py 9 -0.473423 1 Ar py - 7 0.262169 1 Ar pz - + 13 1.007917 1 Ar pz 10 -0.880120 1 Ar pz + 12 0.496602 1 Ar py 11 -0.457028 1 Ar px + 9 -0.433636 1 Ar py 8 0.399080 1 Ar px + 7 0.243521 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 5.694747D-01 - MO Center= -7.9D-17, -4.6D-16, 1.2D-16, r^2= 2.5D+00 + MO Center= 9.0D-17, -3.5D-17, 1.5D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.082804 1 Ar py 9 -0.945512 1 Ar py - 13 -0.541105 1 Ar pz 10 0.472497 1 Ar pz - 6 0.261614 1 Ar py - + 11 1.054784 1 Ar px 8 -0.921044 1 Ar px + 13 0.569610 1 Ar pz 10 -0.497387 1 Ar pz + 5 0.254844 1 Ar px 12 -0.185368 1 Ar py + 9 0.161864 1 Ar py + Vector 12 Occ=0.000000D+00 E= 5.694747D-01 - MO Center= 2.6D-16, 6.5D-18, -4.2D-17, r^2= 2.5D+00 + MO Center= -1.7D-16, -3.1D-16, 9.4D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.210479 1 Ar px 8 -1.056998 1 Ar px - 5 0.292462 1 Ar px - + 12 1.091059 1 Ar py 9 -0.952721 1 Ar py + 11 0.387224 1 Ar px 13 -0.361985 1 Ar pz + 8 -0.338126 1 Ar px 10 0.316087 1 Ar pz + 6 0.263609 1 Ar py + Vector 13 Occ=0.000000D+00 E= 6.870612D-01 - MO Center= -2.3D-16, 3.2D-16, -2.7D-16, r^2= 1.7D+00 + MO Center= -3.3D-16, 6.8D-16, 4.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.968700 1 Ar s 3 -1.279873 1 Ar s 14 -0.284479 1 Ar dxx 17 -0.284479 1 Ar dyy 19 -0.284479 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.159483D+00 - MO Center= 4.5D-17, -4.0D-17, -3.0D-17, r^2= 5.8D-01 + MO Center= 3.4D-18, -6.2D-17, -5.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.589806 1 Ar dxy 16 -0.498986 1 Ar dxz - 17 -0.236522 1 Ar dyy 19 0.218174 1 Ar dzz - + 17 0.965893 1 Ar dyy 19 -0.698517 1 Ar dzz + 14 -0.267377 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 1.159483D+00 - MO Center= -7.5D-18, 3.8D-17, 2.2D-16, r^2= 5.8D-01 + MO Center= 7.1D-17, 3.0D-17, 4.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.938920 1 Ar dzz 17 -0.564643 1 Ar dyy - 15 -0.438085 1 Ar dxy 14 -0.374277 1 Ar dxx - 18 -0.324145 1 Ar dyz - + 14 0.958749 1 Ar dxx 19 -0.715104 1 Ar dzz + 17 -0.243645 1 Ar dyy + Vector 16 Occ=0.000000D+00 E= 1.159483D+00 - MO Center= -1.6D-17, 5.5D-17, -8.7D-18, r^2= 5.8D-01 + MO Center= 1.0D-16, 2.9D-17, 1.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.243373 1 Ar dyz 17 -0.590643 1 Ar dyy - 14 0.575527 1 Ar dxx 15 -0.303245 1 Ar dxy - + 15 1.118550 1 Ar dxy 18 -1.079581 1 Ar dyz + 16 -0.742633 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 1.159483D+00 - MO Center= -4.6D-17, 1.6D-17, 9.3D-17, r^2= 5.8D-01 + MO Center= 4.8D-17, 1.0D-17, -4.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.621252 1 Ar dxz 15 0.422875 1 Ar dxy - 17 -0.230054 1 Ar dyy 18 -0.183396 1 Ar dyz - + 16 1.552407 1 Ar dxz 18 -0.646976 1 Ar dyz + 15 0.411121 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 1.159483D+00 - MO Center= 9.1D-18, 2.2D-17, 4.7D-17, r^2= 5.8D-01 + MO Center= -1.8D-17, 2.5D-16, -5.1D-20, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.139978 1 Ar dyz 14 -0.716252 1 Ar dxx - 17 0.472706 1 Ar dyy 16 0.314749 1 Ar dxz - 19 0.243546 1 Ar dzz - + 15 1.253771 1 Ar dxy 18 1.183623 1 Ar dyz + 16 0.161185 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.630438D+00 - MO Center= 1.3D-17, -1.3D-17, -2.1D-18, r^2= 6.3D-01 + MO Center= 7.6D-18, 2.6D-18, -7.3D-18, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.847185 1 Ar s 14 -2.021056 1 Ar dxx 17 -2.021056 1 Ar dyy 19 -2.021056 1 Ar dzz 4 0.889377 1 Ar s 2 0.673432 1 Ar s 1 -0.196212 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.80E-4 1.81E-4 1.82E-4 4.55E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.37E-2 2.50E-2 2.54E-2 2.54E-2 2.54E-2 2.54E-2 0.0 0.0 0.0 +dft: xc 4 4 4 3.60E-2 3.72E-2 3.90E-2 3.82E-2 3.82E-2 3.82E-2 9.54E-3 0.0 0.0 0.0 +dft:xcrho 28 38 48 3.00E-3 5.00E-3 7.00E-3 4.59E-3 4.95E-3 5.18E-3 1.08E-4 0.0 0.0 0.0 +dft:tabcd 28 38 48 2.00E-3 3.25E-3 4.00E-3 3.50E-3 4.03E-3 4.80E-3 1.00E-4 0.0 0.0 0.0 +dft:ebf 28 38 48 3.00E-3 4.75E-3 6.00E-3 4.30E-3 4.63E-3 4.84E-3 1.01E-4 0.0 0.0 0.0 +dft:excf 28 38 48 0.0 1.75E-3 3.00E-3 1.48E-3 1.60E-3 1.69E-3 3.52E-5 0.0 0.0 0.0 +dft:diag 5 5 5 1.00E-3 1.00E-3 1.00E-3 3.34E-4 3.35E-4 3.36E-4 6.72E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.15E-5 3.22E-5 3.34E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 0.0 0.0 0.0 4.02E-4 4.02E-4 4.03E-4 1.01E-4 0.0 0.0 0.0 +dft:diis 4 4 4 0.0 0.0 0.0 1.43E-3 1.43E-3 1.43E-3 3.57E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 3.60E-2 3.72E-2 3.90E-2 3.85E-2 3.85E-2 3.85E-2 9.63E-3 0.0 0.0 0.0 +dft:dgemm 33 33 33 1.00E-3 1.00E-3 1.00E-3 9.03E-4 9.34E-4 9.44E-4 2.86E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 3.50E-3 5.00E-3 4.66E-3 4.71E-3 4.72E-3 4.72E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.40E-2 6.75E-2 6.90E-2 7.28E-2 7.28E-2 7.28E-2 7.28E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.90E-2 7.50E-2 7.70E-2 8.20E-2 8.20E-2 8.20E-2 8.20E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.18D+02 + with a timing overhead of 8.72D-05s - Task times cpu: 1.0s wall: 1.0s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + perdew86 is a nonlocal functional; adding perdew81 local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 T F F F F 1.000000 0.000000 + 4 F T F F F 1.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -13198,12 +18340,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -13215,7 +18358,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13230,7 +18373,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13239,18 +18382,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew86 Correlation (JP Perdew, Phys.Rev. B 33, 8822 (1986) doi:10.1103/PhysRevB.33.8822) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -13259,193 +18396,308 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 6.4 + Time prior to 1st pass: 6.4 - Time after variat. SCF: 46.5 - Time prior to 1st pass: 46.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.5220310088 -5.28D+02 2.85D-03 4.27D-03 46.7 - d= 0,ls=0.0,diis 2 -527.5223197925 -2.89D-04 6.17D-04 1.49D-04 47.0 - d= 0,ls=0.0,diis 3 -527.5223316582 -1.19D-05 6.32D-05 1.60D-06 47.2 - d= 0,ls=0.0,diis 4 -527.5223318456 -1.87D-07 7.19D-06 1.32D-08 47.4 + d= 0,ls=0.0,diis 1 -527.5220310069 -5.28D+02 2.85D-03 4.27D-03 6.4 + d= 0,ls=0.0,diis 2 -527.5223197907 -2.89D-04 6.17D-04 1.49D-04 6.4 + d= 0,ls=0.0,diis 3 -527.5223316579 -1.19D-05 6.32D-05 1.60D-06 6.4 + d= 0,ls=0.0,diis 4 -527.5223318453 -1.87D-07 7.19D-06 1.32D-08 6.4 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.522331845620 - One electron energy = -728.346161985354 - Coulomb energy = 231.758036210103 - Exchange-Corr. energy = -30.934206070369 + Total DFT energy = -527.522331845347 + One electron energy = -728.346161982721 + Coulomb energy = 231.758036207681 + Exchange-Corr. energy = -30.934206070307 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000112822 - Total iterative time = 0.9s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.186320D+02 - MO Center= 4.9D-18, 2.9D-18, -2.5D-19, r^2= 2.8D-03 + MO Center= 8.9D-20, 3.7D-18, -1.0D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996351 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.236431D+01 - MO Center= -5.1D-17, 3.0D-17, -1.8D-16, r^2= 5.6D-02 + MO Center= -1.2D-16, -7.9D-17, -1.1D-16, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.053116 1 Ar s 1 -0.313857 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-9.611092D+00 - MO Center= 1.1D-16, -8.7D-18, 7.5D-17, r^2= 4.9D-02 + MO Center= 2.3D-17, 2.8D-17, -9.2D-19, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.715302 1 Ar px 7 0.633606 1 Ar pz - 6 -0.288045 1 Ar py - + 7 0.818142 1 Ar pz 5 -0.479603 1 Ar px + 6 -0.310980 1 Ar py + Vector 4 Occ=2.000000D+00 E=-9.611092D+00 - MO Center= -1.5D-17, 2.7D-17, 1.9D-17, r^2= 4.9D-02 + MO Center= 6.5D-17, -1.4D-17, 4.3D-18, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.938548 1 Ar py 7 0.327976 1 Ar pz - + 5 0.800661 1 Ar px 6 -0.532740 1 Ar py + 7 0.266859 1 Ar pz + Vector 5 Occ=2.000000D+00 E=-9.611092D+00 - MO Center= -2.5D-17, -1.5D-17, 7.7D-17, r^2= 4.9D-02 + MO Center= 5.7D-17, 9.4D-17, 8.9D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.697895 1 Ar pz 5 0.690495 1 Ar px - 6 0.179560 1 Ar py - + 6 0.784578 1 Ar py 7 0.505484 1 Ar pz + 5 0.353562 1 Ar px + Vector 6 Occ=2.000000D+00 E=-1.323549D+00 - MO Center= 2.2D-16, -1.0D-16, 1.6D-16, r^2= 6.6D-01 + MO Center= -4.8D-17, 3.1D-17, 7.8D-18, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.628100 1 Ar s 4 0.457632 1 Ar s 2 0.388944 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-6.358827D-01 - MO Center= -2.6D-16, 3.9D-17, 8.3D-17, r^2= 9.3D-01 + MO Center= 2.9D-17, -2.2D-17, 2.2D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.817021 1 Ar px 11 0.331475 1 Ar px - 5 -0.315076 1 Ar px - + 9 0.536316 1 Ar py 10 0.470728 1 Ar pz + 8 0.398172 1 Ar px 12 0.217590 1 Ar py + 6 -0.206825 1 Ar py 13 0.190980 1 Ar pz + 7 -0.181532 1 Ar pz 11 0.161543 1 Ar px + 5 -0.153551 1 Ar px + Vector 8 Occ=2.000000D+00 E=-6.358827D-01 - MO Center= -1.8D-16, 2.5D-16, -1.2D-16, r^2= 9.3D-01 + MO Center= 5.0D-17, 5.3D-17, -2.0D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.607696 1 Ar py 10 -0.546151 1 Ar pz - 12 0.246549 1 Ar py 6 -0.234352 1 Ar py - 13 -0.221580 1 Ar pz 7 0.210618 1 Ar pz - + 10 0.614059 1 Ar pz 8 -0.516174 1 Ar px + 13 0.249131 1 Ar pz 7 -0.236806 1 Ar pz + 11 -0.209418 1 Ar px 5 0.199058 1 Ar px + 9 -0.155746 1 Ar py + Vector 9 Occ=2.000000D+00 E=-6.358827D-01 - MO Center= 5.9D-17, -2.1D-17, -2.0D-16, r^2= 9.3D-01 + MO Center= -9.6D-17, -8.5D-17, 8.1D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.607837 1 Ar pz 9 0.546116 1 Ar py - 13 0.246606 1 Ar pz 7 -0.234407 1 Ar pz - 12 0.221565 1 Ar py 6 -0.210604 1 Ar py - + 9 0.596548 1 Ar py 8 -0.492732 1 Ar px + 10 -0.262882 1 Ar pz 12 0.242026 1 Ar py + 6 -0.230053 1 Ar py 11 -0.199907 1 Ar px + 5 0.190017 1 Ar px + Vector 10 Occ=0.000000D+00 E= 5.816164D-01 - MO Center= -5.9D-17, 7.3D-16, -8.4D-17, r^2= 2.5D+00 + MO Center= -1.6D-16, 2.0D-17, -1.9D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.209666 1 Ar py 9 -1.059239 1 Ar py - 6 0.293545 1 Ar py - + 11 1.196437 1 Ar px 8 -1.047655 1 Ar px + 5 0.290335 1 Ar px 12 -0.194324 1 Ar py + 9 0.170159 1 Ar py + Vector 11 Occ=0.000000D+00 E= 5.816164D-01 - MO Center= 6.6D-16, 3.9D-17, 6.1D-17, r^2= 2.5D+00 + MO Center= -2.6D-16, -7.4D-16, -4.0D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.211563 1 Ar px 8 -1.060900 1 Ar px - 5 0.294005 1 Ar px - + 12 1.196034 1 Ar py 9 -1.047302 1 Ar py + 6 0.290237 1 Ar py 11 0.194122 1 Ar px + 8 -0.169982 1 Ar px + Vector 12 Occ=0.000000D+00 E= 5.816164D-01 - MO Center= -2.0D-16, 5.7D-17, 5.1D-16, r^2= 2.5D+00 + MO Center= -1.1D-16, -2.9D-17, -1.0D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.210214 1 Ar pz 10 -1.059719 1 Ar pz - 7 0.293678 1 Ar pz - + 13 1.211675 1 Ar pz 10 -1.060998 1 Ar pz + 7 0.294032 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 6.940040D-01 - MO Center= -7.3D-16, -6.9D-16, -4.1D-16, r^2= 1.7D+00 + MO Center= 2.1D-16, 8.7D-16, 1.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.968184 1 Ar s 3 -1.279469 1 Ar s 14 -0.285362 1 Ar dxx 17 -0.285362 1 Ar dyy 19 -0.285362 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.167552D+00 - MO Center= 1.0D-16, -1.4D-16, -1.9D-16, r^2= 5.8D-01 + MO Center= 3.3D-17, -1.2D-16, 5.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.943498 1 Ar dxy 19 0.725671 1 Ar dzz - 18 0.633465 1 Ar dyz 14 -0.524477 1 Ar dxx - 17 -0.201194 1 Ar dyy 16 -0.155645 1 Ar dxz - + 14 0.992841 1 Ar dxx 17 -0.579740 1 Ar dyy + 19 -0.413102 1 Ar dzz + Vector 15 Occ=0.000000D+00 E= 1.167552D+00 - MO Center= 1.8D-16, 1.8D-17, 4.2D-17, r^2= 5.8D-01 + MO Center= -3.9D-18, -8.2D-17, 1.6D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.430406 1 Ar dxy 19 -0.486335 1 Ar dzz - 18 -0.430366 1 Ar dyz 14 0.317620 1 Ar dxx - 16 -0.192319 1 Ar dxz 17 0.168715 1 Ar dyy - + 19 0.909647 1 Ar dzz 17 -0.812046 1 Ar dyy + Vector 16 Occ=0.000000D+00 E= 1.167552D+00 - MO Center= 3.8D-17, -1.7D-17, -6.3D-17, r^2= 5.8D-01 + MO Center= 9.9D-17, 5.6D-17, -3.6D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.710874 1 Ar dxz 15 0.248391 1 Ar dxy - + 15 1.654157 1 Ar dxy 18 -0.379017 1 Ar dyz + 16 -0.339092 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 1.167552D+00 - MO Center= -3.8D-17, -4.3D-17, 9.6D-17, r^2= 5.8D-01 + MO Center= 6.3D-17, -1.0D-16, 9.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.549454 1 Ar dyz 19 -0.441679 1 Ar dzz - 14 0.264782 1 Ar dxx 17 0.176897 1 Ar dyy - + 18 1.496911 1 Ar dyz 16 -0.853365 1 Ar dxz + 15 0.166308 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 1.167552D+00 - MO Center= -3.7D-17, -1.5D-17, 3.3D-17, r^2= 5.8D-01 + MO Center= 2.7D-16, 8.2D-17, 1.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.948012 1 Ar dyy 14 -0.743561 1 Ar dxx - 19 -0.204450 1 Ar dzz - + 16 1.464189 1 Ar dxz 18 0.780803 1 Ar dyz + 15 0.482460 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.644536D+00 - MO Center= 4.7D-18, -6.2D-18, -9.7D-18, r^2= 6.3D-01 + MO Center= -2.1D-18, -1.1D-18, -7.6D-18, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.848176 1 Ar s 14 -2.020924 1 Ar dxx 17 -2.020924 1 Ar dyy 19 -2.020924 1 Ar dzz 4 0.888864 1 Ar s 2 0.673564 1 Ar s 1 -0.196265 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.85E-4 1.87E-4 1.88E-4 4.70E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.45E-2 2.50E-2 2.55E-2 2.55E-2 2.56E-2 2.56E-2 0.0 0.0 0.0 +dft: xc 4 4 4 6.80E-2 6.90E-2 7.00E-2 7.16E-2 7.16E-2 7.16E-2 1.79E-2 0.0 0.0 0.0 +dft:xcrho 28 38 48 8.00E-3 1.22E-2 1.60E-2 1.12E-2 1.17E-2 1.22E-2 2.55E-4 0.0 0.0 0.0 +dft:tabcd 28 38 48 1.30E-2 1.37E-2 1.40E-2 1.53E-2 1.61E-2 1.69E-2 3.51E-4 0.0 0.0 0.0 +dft:ebf 28 38 48 7.00E-3 1.17E-2 1.60E-2 1.35E-2 1.40E-2 1.44E-2 3.01E-4 0.0 0.0 0.0 +dft:excf 28 38 48 5.00E-3 6.25E-3 7.00E-3 4.76E-3 4.84E-3 4.97E-3 1.04E-4 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 0.0 0.0 3.33E-4 3.33E-4 3.34E-4 6.68E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.08E-5 3.17E-5 3.27E-5 8.17E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 1.00E-3 1.50E-3 2.00E-3 4.19E-4 4.20E-4 4.21E-4 1.05E-4 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.50E-3 3.00E-3 1.47E-3 1.47E-3 1.47E-3 3.68E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 6.80E-2 6.90E-2 7.00E-2 7.20E-2 7.20E-2 7.20E-2 1.80E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 1.00E-3 1.50E-3 2.00E-3 9.08E-4 9.43E-4 9.57E-4 2.90E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 5.00E-3 4.81E-3 4.84E-3 4.86E-3 4.86E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.70E-2 1.00E-1 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.10 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.18D+02 + with a timing overhead of 6.54D-05s - Task times cpu: 1.0s wall: 1.0s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + perdew91 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 1.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -13463,12 +18715,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -13480,7 +18733,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13495,7 +18748,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13504,18 +18757,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew91 Correlation (JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, C. Fiolhais, Phys.Rev. B 46, 6671 (1992) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -13524,193 +18771,306 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 6.5 + Time prior to 1st pass: 6.5 - Time after variat. SCF: 47.5 - Time prior to 1st pass: 47.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4909140994 -5.27D+02 3.75D-03 5.60D-03 47.8 - d= 0,ls=0.0,diis 2 -527.4914184841 -5.04D-04 8.06D-04 2.68D-04 48.1 - d= 0,ls=0.0,diis 3 -527.4914385664 -2.01D-05 8.25D-05 2.24D-06 48.3 - d= 0,ls=0.0,diis 4 -527.4914388528 -2.86D-07 1.02D-05 2.64D-08 48.6 - d= 0,ls=0.0,diis 5 -527.4914388559 -3.08D-09 6.46D-07 1.00D-10 48.9 + d= 0,ls=0.0,diis 1 -527.4909140991 -5.27D+02 3.75D-03 5.60D-03 6.5 + d= 0,ls=0.0,diis 2 -527.4914184838 -5.04D-04 8.06D-04 2.68D-04 6.5 + d= 0,ls=0.0,diis 3 -527.4914385661 -2.01D-05 8.25D-05 2.24D-06 6.5 + d= 0,ls=0.0,diis 4 -527.4914388525 -2.86D-07 1.02D-05 2.64D-08 6.6 + d= 0,ls=0.0,diis 5 -527.4914388556 -3.08D-09 6.46D-07 1.00D-10 6.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.491438855872 - One electron energy = -728.423293075057 - Coulomb energy = 231.841205862780 - Exchange-Corr. energy = -30.909351643595 + Total DFT energy = -527.491438855599 + One electron energy = -728.423293074906 + Coulomb energy = 231.841205863047 + Exchange-Corr. energy = -30.909351643739 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000111201 - Total iterative time = 1.4s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.186136D+02 - MO Center= 3.2D-18, 3.2D-19, 1.5D-18, r^2= 2.8D-03 + MO Center= 2.4D-18, 1.9D-19, -7.9D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996319 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.235631D+01 - MO Center= -1.3D-16, 4.0D-17, -1.5D-16, r^2= 5.6D-02 + MO Center= -2.9D-17, -6.2D-17, -1.8D-17, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.053042 1 Ar s 1 -0.313901 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-9.607727D+00 - MO Center= 1.1D-16, -7.0D-18, 8.2D-17, r^2= 4.9D-02 + MO Center= 7.6D-17, 1.1D-17, -1.5D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.815493 1 Ar px 7 0.575409 1 Ar pz - + 5 0.895456 1 Ar px 6 0.394319 1 Ar py + 7 -0.197130 1 Ar pz + Vector 4 Occ=2.000000D+00 E=-9.607727D+00 - MO Center= -3.3D-17, -4.9D-17, 2.9D-17, r^2= 4.9D-02 + MO Center= 5.3D-18, 1.4D-17, 1.6D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.997254 1 Ar py - + 7 0.941388 1 Ar pz 5 0.283215 1 Ar px + 6 -0.172529 1 Ar py + Vector 5 Occ=2.000000D+00 E=-9.607727D+00 - MO Center= -2.5D-17, 4.1D-18, 4.2D-17, r^2= 4.9D-02 + MO Center= 1.7D-19, 4.5D-17, 2.7D-18, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.814676 1 Ar pz 5 -0.575223 1 Ar px - + 6 0.900519 1 Ar py 5 -0.337841 1 Ar px + 7 0.266678 1 Ar pz + Vector 6 Occ=2.000000D+00 E=-1.320294D+00 - MO Center= -1.2D-16, 7.5D-18, 3.3D-17, r^2= 6.6D-01 + MO Center= 1.1D-16, -7.8D-17, 4.5D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.625390 1 Ar s 4 0.456548 1 Ar s 2 0.388489 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-6.329619D-01 - MO Center= 1.9D-16, 5.3D-17, 2.1D-17, r^2= 9.2D-01 + MO Center= -1.3D-16, 3.5D-17, 7.8D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.747469 1 Ar px 11 0.300299 1 Ar px - 10 0.292500 1 Ar pz 5 -0.287963 1 Ar px - 9 0.164072 1 Ar py - + 10 0.648557 1 Ar pz 8 -0.407535 1 Ar px + 9 0.290645 1 Ar py 13 0.260561 1 Ar pz + 7 -0.249857 1 Ar pz 11 -0.163729 1 Ar px + 5 0.157003 1 Ar px + Vector 8 Occ=2.000000D+00 E=-6.329619D-01 - MO Center= 2.1D-17, -7.9D-17, 2.5D-18, r^2= 9.2D-01 + MO Center= -1.6D-16, 2.0D-16, 9.9D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.713465 1 Ar pz 8 -0.329884 1 Ar px - 13 0.286638 1 Ar pz 7 -0.274863 1 Ar pz - 9 0.230934 1 Ar py - + 8 0.702454 1 Ar px 10 0.418484 1 Ar pz + 11 0.282214 1 Ar px 5 -0.270621 1 Ar px + 13 0.168128 1 Ar pz 7 -0.161221 1 Ar pz + Vector 9 Occ=2.000000D+00 E=-6.329619D-01 - MO Center= 5.7D-17, 7.6D-17, -7.9D-17, r^2= 9.2D-01 + MO Center= 1.2D-17, 2.5D-18, -2.9D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.768723 1 Ar py 12 0.308838 1 Ar py - 6 -0.296151 1 Ar py 10 -0.276764 1 Ar pz - + 9 0.764262 1 Ar py 12 0.307046 1 Ar py + 6 -0.294432 1 Ar py 10 -0.274646 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 5.889238D-01 - MO Center= -2.0D-16, -2.3D-17, -2.4D-16, r^2= 2.5D+00 + MO Center= -7.1D-17, -1.1D-15, -2.7D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.027911 1 Ar pz 10 -0.898235 1 Ar pz - 11 0.542933 1 Ar px 8 -0.474439 1 Ar px - 12 0.345616 1 Ar py 9 -0.302015 1 Ar py - 7 0.248711 1 Ar pz - + 12 1.179381 1 Ar py 9 -1.030596 1 Ar py + 6 0.285360 1 Ar py 13 0.277575 1 Ar pz + 10 -0.242557 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 5.889238D-01 - MO Center= -6.9D-16, 3.4D-17, 3.3D-16, r^2= 2.5D+00 + MO Center= 1.1D-16, -1.4D-16, 4.9D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.081509 1 Ar px 8 -0.945071 1 Ar px - 13 -0.541713 1 Ar pz 10 0.473373 1 Ar pz - 5 0.261679 1 Ar px - + 13 1.123217 1 Ar pz 10 -0.981517 1 Ar pz + 11 0.361156 1 Ar px 8 -0.315594 1 Ar px + 12 -0.280676 1 Ar py 7 0.271771 1 Ar pz + 9 0.245267 1 Ar py + Vector 12 Occ=0.000000D+00 E= 5.889238D-01 - MO Center= -5.8D-17, 5.4D-17, -1.9D-17, r^2= 2.5D+00 + MO Center= 6.8D-16, -2.3D-17, -2.0D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.159165 1 Ar py 9 -1.012930 1 Ar py - 13 -0.347525 1 Ar pz 10 0.303682 1 Ar pz - 6 0.280469 1 Ar py - + 11 1.156527 1 Ar px 8 -1.010624 1 Ar px + 13 -0.363544 1 Ar pz 10 0.317681 1 Ar pz + 5 0.279831 1 Ar px + Vector 13 Occ=0.000000D+00 E= 7.016048D-01 - MO Center= 8.7D-16, 3.4D-17, -1.6D-16, r^2= 1.7D+00 + MO Center= -8.2D-16, 1.4D-15, -3.9D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.968312 1 Ar s 3 -1.279188 1 Ar s 14 -0.285441 1 Ar dxx 17 -0.285441 1 Ar dyy 19 -0.285441 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.169647D+00 - MO Center= -4.0D-17, -1.2D-16, 1.7D-17, r^2= 5.8D-01 + MO Center= 2.5D-17, -7.0D-17, 2.2D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.980491 1 Ar dyy 14 -0.532591 1 Ar dxx - 19 -0.447900 1 Ar dzz 18 0.322637 1 Ar dyz - + 17 0.970472 1 Ar dyy 19 -0.660063 1 Ar dzz + 14 -0.310409 1 Ar dxx 16 -0.159732 1 Ar dxz + Vector 15 Occ=0.000000D+00 E= 1.169647D+00 - MO Center= 5.3D-18, -3.8D-17, -6.8D-17, r^2= 5.8D-01 + MO Center= -9.1D-17, -2.0D-17, 7.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.663461 1 Ar dyz 16 -0.288571 1 Ar dxz - 15 0.195535 1 Ar dxy 17 -0.186978 1 Ar dyy - + 14 0.947453 1 Ar dxx 19 -0.745991 1 Ar dzz + 17 -0.201461 1 Ar dyy + Vector 16 Occ=0.000000D+00 E= 1.169647D+00 - MO Center= -5.3D-18, -5.4D-17, 1.4D-16, r^2= 5.8D-01 + MO Center= -7.5D-17, 4.4D-17, 4.7D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.622505 1 Ar dxz 15 -0.503754 1 Ar dxy - 18 0.336419 1 Ar dyz - + 15 1.698948 1 Ar dxy 16 -0.225499 1 Ar dxz + 18 -0.223372 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 1.169647D+00 - MO Center= 1.4D-16, 1.0D-16, 2.9D-17, r^2= 5.8D-01 + MO Center= -6.5D-17, -4.1D-17, -1.3D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.644253 1 Ar dxy 16 0.532347 1 Ar dxz - + 16 1.532600 1 Ar dxz 18 0.742857 1 Ar dyz + 15 0.293471 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 1.169647D+00 - MO Center= 1.4D-16, 5.1D-18, -1.4D-18, r^2= 5.8D-01 + MO Center= -2.7D-17, 6.0D-17, 5.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.892210 1 Ar dzz 14 0.835628 1 Ar dxx - + 18 1.541556 1 Ar dyz 16 -0.758071 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.650939D+00 - MO Center= 1.5D-17, -9.5D-18, -1.7D-17, r^2= 6.3D-01 + MO Center= -6.5D-18, 9.2D-18, -6.7D-19, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.848715 1 Ar s 14 -2.020905 1 Ar dxx 17 -2.020905 1 Ar dyy 19 -2.020905 1 Ar dzz 4 0.889138 1 Ar s 2 0.673939 1 Ar s 1 -0.196404 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.30E-4 2.31E-4 2.32E-4 4.64E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.50E-2 2.52E-2 2.52E-2 2.52E-2 2.52E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.10 0.11 0.11 0.11 0.11 0.11 2.20E-2 0.0 0.0 0.0 +dft:xcrho 35 47 65 1.30E-2 1.72E-2 2.20E-2 1.40E-2 1.45E-2 1.49E-2 2.29E-4 0.0 0.0 0.0 +dft:tabcd 35 47 65 1.60E-2 2.05E-2 2.30E-2 1.85E-2 1.98E-2 2.08E-2 3.19E-4 0.0 0.0 0.0 +dft:ebf 35 47 65 1.20E-2 1.27E-2 1.40E-2 1.63E-2 1.74E-2 1.87E-2 2.88E-4 0.0 0.0 0.0 +dft:excf 35 47 65 2.00E-2 2.35E-2 2.60E-2 2.27E-2 2.49E-2 2.70E-2 4.15E-4 0.0 0.0 0.0 +dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 4.02E-4 4.03E-4 4.04E-4 6.74E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.80E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 2.00E-3 2.00E-3 2.00E-3 5.16E-4 5.17E-4 5.17E-4 1.03E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 1.82E-3 1.82E-3 1.83E-3 3.65E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.10 0.11 0.11 0.11 0.11 0.11 2.21E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 3.00E-3 3.00E-3 3.00E-3 1.13E-3 1.18E-3 1.20E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.75E-3 5.00E-3 4.83E-3 4.87E-3 4.88E-3 4.88E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.14 0.14 0.14 0.15 0.15 0.15 0.15 0.0 0.0 0.0 +dft:total 1 1 1 0.14 0.15 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.69D+02 + with a timing overhead of 1.08D-04s - Task times cpu: 1.5s wall: 1.5s - - + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 T T F F F 1.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -13728,12 +19088,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + OP_Becke88 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -13745,7 +19105,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13760,7 +19120,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13769,18 +19129,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 OP Correlation (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -13789,192 +19143,840 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 6.6 + Time prior to 1st pass: 6.6 - Time after variat. SCF: 49.0 - Time prior to 1st pass: 49.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 + Heap Space remaining (MW): 13.03 13032913 Stack Space remaining (MW): 13.11 13107002 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4483200421 -5.27D+02 3.21D-03 3.05D-03 49.2 - d= 0,ls=0.0,diis 2 -527.4486618336 -3.42D-04 6.80D-04 2.02D-04 49.4 - d= 0,ls=0.0,diis 3 -527.4486790095 -1.72D-05 4.52D-05 6.79D-07 49.7 - d= 0,ls=0.0,diis 4 -527.4486790819 -7.24D-08 5.91D-06 8.95D-09 49.9 + d= 0,ls=0.0,diis 1 -527.4483200418 -5.27D+02 3.21D-03 3.05D-03 6.6 + d= 0,ls=0.0,diis 2 -527.4486618334 -3.42D-04 6.80D-04 2.02D-04 6.7 + d= 0,ls=0.0,diis 3 -527.4486790093 -1.72D-05 4.52D-05 6.79D-07 6.7 + d= 0,ls=0.0,diis 4 -527.4486790817 -7.24D-08 5.91D-06 8.95D-09 6.7 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.448679081942 - One electron energy = -728.379869729749 - Coulomb energy = 231.793115497205 - Exchange-Corr. energy = -30.861924849398 + Total DFT energy = -527.448679081669 + One electron energy = -728.379869729596 + Coulomb energy = 231.793115497468 + Exchange-Corr. energy = -30.861924849541 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000112207 - Total iterative time = 0.9s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.186257D+02 - MO Center= 2.5D-18, 1.3D-18, 1.9D-18, r^2= 2.8D-03 + MO Center= -1.6D-19, 1.3D-18, -1.5D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996321 1 Ar s - + Vector 2 Occ=2.000000D+00 E=-1.234711D+01 - MO Center= -6.0D-17, 4.2D-17, -1.6D-16, r^2= 5.6D-02 + MO Center= -2.3D-17, 1.2D-17, 7.6D-17, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.052658 1 Ar s 1 -0.313770 1 Ar s - + Vector 3 Occ=2.000000D+00 E=-9.602271D+00 - MO Center= 2.3D-17, -5.2D-17, 5.8D-18, r^2= 4.9D-02 + MO Center= 6.7D-17, 4.0D-18, -4.8D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.930557 1 Ar py 5 -0.353564 1 Ar px - + 7 0.797100 1 Ar pz 5 -0.579554 1 Ar px + 6 -0.157348 1 Ar py + Vector 4 Occ=2.000000D+00 E=-9.602271D+00 - MO Center= 2.2D-17, 3.6D-17, 6.1D-18, r^2= 4.9D-02 + MO Center= -4.4D-17, 8.5D-18, 2.1D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.925586 1 Ar px 6 0.359379 1 Ar py - + 5 0.662402 1 Ar px 7 0.575474 1 Ar pz + 6 0.475461 1 Ar py + Vector 5 Occ=2.000000D+00 E=-9.602271D+00 - MO Center= -2.2D-17, -1.8D-17, 1.3D-16, r^2= 4.9D-02 + MO Center= 4.1D-18, 8.3D-18, -1.7D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.990352 1 Ar pz - + 6 0.863242 1 Ar py 5 -0.470479 1 Ar px + 7 -0.171671 1 Ar pz + Vector 6 Occ=2.000000D+00 E=-1.311074D+00 - MO Center= -3.7D-16, -9.5D-17, 3.4D-16, r^2= 6.6D-01 + MO Center= 4.7D-17, 2.9D-17, -1.4D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.630101 1 Ar s 4 0.456637 1 Ar s 2 0.389519 1 Ar s - + Vector 7 Occ=2.000000D+00 E=-6.240516D-01 - MO Center= 7.7D-17, -2.5D-16, 1.1D-16, r^2= 9.3D-01 + MO Center= -1.3D-16, -1.0D-18, -5.4D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.699556 1 Ar px 9 -0.391577 1 Ar py - 11 0.282768 1 Ar px 5 -0.269759 1 Ar px - 10 0.162314 1 Ar pz 12 -0.158279 1 Ar py - 6 0.150997 1 Ar py - + 10 0.791452 1 Ar pz 13 0.319913 1 Ar pz + 7 -0.305195 1 Ar pz 9 0.198838 1 Ar py + Vector 8 Occ=2.000000D+00 E=-6.240516D-01 - MO Center= 3.5D-16, 3.7D-16, -3.8D-17, r^2= 9.3D-01 + MO Center= -9.2D-18, 5.8D-17, 2.1D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.718098 1 Ar py 8 0.383415 1 Ar px - 12 0.290263 1 Ar py 6 -0.276908 1 Ar py - 11 0.154980 1 Ar px - + 9 0.771563 1 Ar py 12 0.311874 1 Ar py + 6 -0.297525 1 Ar py 10 -0.206314 1 Ar pz + 8 -0.176585 1 Ar px + Vector 9 Occ=2.000000D+00 E=-6.240516D-01 - MO Center= -6.2D-17, 1.8D-16, -5.0D-16, r^2= 9.3D-01 + MO Center= 7.8D-18, -5.9D-17, 4.1D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.797701 1 Ar pz 13 0.322439 1 Ar pz - 7 -0.307604 1 Ar pz 8 -0.180751 1 Ar px - + 8 0.796712 1 Ar px 11 0.322039 1 Ar px + 5 -0.307223 1 Ar px 9 0.184962 1 Ar py + Vector 10 Occ=0.000000D+00 E= 5.900943D-01 - MO Center= -9.3D-17, -1.1D-15, -1.5D-16, r^2= 2.5D+00 + MO Center= 6.4D-18, 9.7D-17, -1.6D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.196253 1 Ar py 9 -1.046677 1 Ar py - 6 0.290056 1 Ar py 13 0.178838 1 Ar pz - 10 -0.156477 1 Ar pz - + 12 0.982561 1 Ar py 9 -0.859704 1 Ar py + 13 0.708401 1 Ar pz 10 -0.619824 1 Ar pz + 6 0.238242 1 Ar py 7 0.171766 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 5.900943D-01 - MO Center= -3.2D-15, 2.7D-16, -4.9D-16, r^2= 2.5D+00 + MO Center= 6.1D-17, -1.4D-16, 1.6D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.191565 1 Ar px 8 -1.042574 1 Ar px - 5 0.288919 1 Ar px 13 0.193943 1 Ar pz - 10 -0.169693 1 Ar pz - + 13 0.973814 1 Ar pz 10 -0.852051 1 Ar pz + 12 -0.709162 1 Ar py 9 0.620491 1 Ar py + 7 0.236121 1 Ar pz 6 -0.171951 1 Ar py + Vector 12 Occ=0.000000D+00 E= 5.900943D-01 - MO Center= -4.5D-16, -3.8D-16, 2.6D-15, r^2= 2.5D+00 + MO Center= -5.6D-16, -3.4D-17, 2.2D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.183322 1 Ar pz 10 -1.035363 1 Ar pz - 7 0.286920 1 Ar pz 11 -0.207796 1 Ar px - 8 0.181814 1 Ar px 12 -0.162536 1 Ar py - + 11 1.203593 1 Ar px 8 -1.053099 1 Ar px + 5 0.291835 1 Ar px + Vector 13 Occ=0.000000D+00 E= 7.067429D-01 - MO Center= 3.8D-15, 1.2D-15, -1.9D-15, r^2= 1.7D+00 + MO Center= 5.0D-16, 1.5D-16, -3.8D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.968326 1 Ar s 3 -1.279729 1 Ar s 14 -0.285007 1 Ar dxx 17 -0.285007 1 Ar dyy 19 -0.285007 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.179603D+00 - MO Center= -1.8D-18, -1.1D-17, -1.7D-16, r^2= 5.8D-01 + MO Center= 1.8D-17, -7.4D-17, 1.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.630772 1 Ar dxz 18 -0.534603 1 Ar dyz - 15 0.175709 1 Ar dxy - + 19 0.985839 1 Ar dzz 17 -0.632538 1 Ar dyy + 14 -0.353301 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 1.179603D+00 - MO Center= 6.0D-17, -3.6D-18, -1.9D-16, r^2= 5.8D-01 + MO Center= 3.5D-17, -4.1D-17, 2.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.589174 1 Ar dyz 16 0.569017 1 Ar dxz - 15 -0.377138 1 Ar dxy - + 14 0.935092 1 Ar dxx 17 -0.773881 1 Ar dyy + 19 -0.161210 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 1.179603D+00 - MO Center= -5.2D-17, 6.8D-17, -6.6D-19, r^2= 5.8D-01 + MO Center= -6.7D-17, 5.2D-17, -1.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.678586 1 Ar dxy 18 0.407574 1 Ar dyz - + 15 1.665944 1 Ar dxy 18 0.473451 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 1.179603D+00 - MO Center= -3.1D-18, -8.5D-17, -6.1D-17, r^2= 5.8D-01 + MO Center= 5.3D-17, 1.2D-16, -5.6D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.997735 1 Ar dyy 19 -0.542707 1 Ar dzz - 14 -0.455028 1 Ar dxx - + 18 1.226332 1 Ar dyz 16 1.174590 1 Ar dxz + 15 -0.335556 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 1.179603D+00 - MO Center= 1.4D-16, 1.1D-17, -1.0D-16, r^2= 5.8D-01 + MO Center= 2.9D-16, -2.8D-16, -3.2D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.885024 1 Ar dxx 19 -0.832635 1 Ar dzz - + 16 1.270290 1 Ar dxz 18 -1.127359 1 Ar dyz + 15 0.334052 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.653407D+00 - MO Center= -2.0D-17, 1.5D-18, 4.2D-18, r^2= 6.3D-01 + MO Center= 1.0D-18, -6.8D-18, -2.8D-18, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.847795 1 Ar s 14 -2.020987 1 Ar dxx 17 -2.020987 1 Ar dyy 19 -2.020987 1 Ar dzz 4 0.889061 1 Ar s 2 0.673947 1 Ar s 1 -0.196407 1 Ar s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.82E-4 1.83E-4 1.84E-4 4.60E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.37E-2 2.50E-2 2.52E-2 2.52E-2 2.53E-2 2.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 6.70E-2 6.82E-2 7.10E-2 7.08E-2 7.08E-2 7.08E-2 1.77E-2 0.0 0.0 0.0 +dft:xcrho 32 38 44 7.00E-3 1.05E-2 1.40E-2 1.16E-2 1.19E-2 1.25E-2 2.84E-4 0.0 0.0 0.0 +dft:tabcd 32 38 44 1.30E-2 1.57E-2 1.90E-2 1.61E-2 1.65E-2 1.70E-2 3.87E-4 0.0 0.0 0.0 +dft:ebf 32 38 44 1.20E-2 1.42E-2 1.60E-2 1.33E-2 1.40E-2 1.44E-2 3.27E-4 0.0 0.0 0.0 +dft:excf 32 38 44 2.00E-3 4.50E-3 7.00E-3 3.29E-3 3.43E-3 3.53E-3 8.01E-5 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 0.0 0.0 3.28E-4 3.29E-4 3.30E-4 6.60E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.03E-5 3.12E-5 3.22E-5 8.05E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 0.0 0.0 0.0 4.08E-4 4.10E-4 4.11E-4 1.03E-4 0.0 0.0 0.0 +dft:diis 4 4 4 0.0 0.0 0.0 1.45E-3 1.45E-3 1.45E-3 3.64E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 6.70E-2 6.82E-2 7.10E-2 7.12E-2 7.12E-2 7.12E-2 1.78E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 9.99E-4 1.00E-3 1.00E-3 9.16E-4 9.45E-4 9.59E-4 2.91E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 4.00E-3 4.66E-3 4.69E-3 4.70E-3 4.70E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.60E-2 0.10 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.18D+02 + with a timing overhead of 1.31D-04s - Task times cpu: 1.0s wall: 1.0s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 T T F F F 1.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + OPTC Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592639 + LUMO = 0.610043 + + Time after variat. SCF: 6.7 + Time prior to 1st pass: 6.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.2221527621 -5.27D+02 9.71D-04 4.03D-04 6.8 + 9.71D-04 4.03D-04 + d= 0,ls=0.0,diis 2 -527.2222775461 -1.25D-04 2.11D-04 1.78D-05 6.8 + 2.11D-04 1.78D-05 + d= 0,ls=0.0,diis 3 -527.2222836957 -6.15D-06 1.82D-05 1.32D-07 6.8 + 1.82D-05 1.32D-07 + d= 0,ls=0.0,diis 4 -527.2222837591 -6.34D-08 2.12D-06 1.15D-09 6.9 + 2.12D-06 1.15D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -527.222283759097 + One electron energy = -728.265727922949 + Coulomb energy = 231.670104081501 + Exchange-Corr. energy = -30.626659917649 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000114252 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.186167D+02 + MO Center= -1.1D-18, -1.3D-18, 2.9D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996323 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.234212D+01 + MO Center= 3.0D-17, -1.2D-16, 2.2D-16, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.052682 1 Ar s 1 -0.313774 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.596137D+00 + MO Center= -3.1D-18, -1.2D-17, -9.8D-18, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.904000 1 Ar px 6 0.341556 1 Ar py + 7 0.249211 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-9.596137D+00 + MO Center= -2.4D-17, 1.9D-16, -2.1D-16, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.768490 1 Ar pz 6 -0.636078 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-9.596137D+00 + MO Center= 3.7D-18, -1.1D-17, -3.6D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.689005 1 Ar py 7 0.585918 1 Ar pz + 5 -0.421848 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.303688D+00 + MO Center= -1.5D-15, 3.7D-17, 3.0D-15, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.630363 1 Ar s 4 0.459279 1 Ar s + 2 0.389804 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-6.171949D-01 + MO Center= -6.9D-16, 1.5D-16, 5.1D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.608555 1 Ar px 9 0.541832 1 Ar py + 11 0.249022 1 Ar px 5 -0.234897 1 Ar px + 12 0.221718 1 Ar py 6 -0.209142 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-6.171949D-01 + MO Center= -1.1D-15, 4.8D-16, -1.3D-15, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.797377 1 Ar pz 13 0.326287 1 Ar pz + 7 -0.307780 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-6.171949D-01 + MO Center= 1.6D-15, -7.2D-16, -1.8D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.591951 1 Ar py 8 -0.535014 1 Ar px + 12 0.242227 1 Ar py 6 -0.228488 1 Ar py + 11 -0.218928 1 Ar px 5 0.206511 1 Ar px + 10 0.167665 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 5.942800D-01 + MO Center= -2.1D-14, -7.3D-15, 5.9D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.107642 1 Ar px 8 -0.971655 1 Ar px + 12 0.379396 1 Ar py 9 -0.332817 1 Ar py + 13 -0.311514 1 Ar pz 10 0.273269 1 Ar pz + 5 0.269485 1 Ar px + + Vector 11 Occ=0.000000D+00 E= 5.942800D-01 + MO Center= 1.6D-14, -2.7D-14, 2.6D-14, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.805757 1 Ar py 13 -0.760650 1 Ar pz + 9 -0.706833 1 Ar py 10 0.667264 1 Ar pz + 11 -0.489918 1 Ar px 8 0.429770 1 Ar px + 6 0.196038 1 Ar py 7 -0.185063 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 5.942800D-01 + MO Center= -6.6D-16, 9.3D-15, 9.5D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.890069 1 Ar pz 12 0.821381 1 Ar py + 10 -0.780794 1 Ar pz 9 -0.720539 1 Ar py + 7 0.216551 1 Ar pz 6 0.199839 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 7.097625D-01 + MO Center= 4.6D-15, 2.6D-14, -4.1D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.967806 1 Ar s 3 -1.280438 1 Ar s + 14 -0.285023 1 Ar dxx 17 -0.285023 1 Ar dyy + 19 -0.285023 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.187687D+00 + MO Center= -2.3D-16, 4.8D-17, -8.6D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.981827 1 Ar dzz 14 -0.625192 1 Ar dxx + 17 -0.356636 1 Ar dyy 18 -0.152667 1 Ar dyz + + Vector 15 Occ=0.000000D+00 E= 1.187687D+00 + MO Center= -8.2D-17, -2.0D-15, 2.6D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.921780 1 Ar dyy 14 -0.761638 1 Ar dxx + 16 0.271495 1 Ar dxz 19 -0.160142 1 Ar dzz + + Vector 16 Occ=0.000000D+00 E= 1.187687D+00 + MO Center= -1.3D-16, 2.5D-16, -1.3D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.396290 1 Ar dyz 15 0.865714 1 Ar dxy + 16 0.532380 1 Ar dxz + + Vector 17 Occ=0.000000D+00 E= 1.187687D+00 + MO Center= 1.2D-15, -4.6D-16, -8.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.310048 1 Ar dxz 18 -0.902240 1 Ar dyz + 15 0.652438 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.187687D+00 + MO Center= 1.1D-15, 5.9D-16, -3.4D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.347210 1 Ar dxy 16 -0.956061 1 Ar dxz + 18 -0.455445 1 Ar dyz + + Vector 19 Occ=0.000000D+00 E= 4.658749D+00 + MO Center= 6.0D-17, 8.1D-17, -2.9D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.847514 1 Ar s 14 -2.020990 1 Ar dxx + 17 -2.020990 1 Ar dyy 19 -2.020990 1 Ar dzz + 4 0.888852 1 Ar s 2 0.673751 1 Ar s + 1 -0.196354 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.186167D+02 + MO Center= 2.2D-18, -6.2D-18, 4.3D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996323 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.234212D+01 + MO Center= -3.2D-16, 5.8D-16, 6.2D-16, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.052682 1 Ar s 1 -0.313774 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.596137D+00 + MO Center= 1.6D-17, 9.0D-17, -6.2D-16, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.987470 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-9.596137D+00 + MO Center= 3.1D-16, -5.9D-16, -6.6D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.872931 1 Ar py 5 -0.473809 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-9.596137D+00 + MO Center= -4.2D-17, -2.3D-18, 1.8D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.877024 1 Ar px 6 0.464119 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-1.303688D+00 + MO Center= 2.1D-15, 2.7D-15, 2.6D-15, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.630363 1 Ar s 4 0.459279 1 Ar s + 2 0.389804 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-6.171949D-01 + MO Center= -1.2D-15, -3.8D-16, 1.1D-15, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.642214 1 Ar px 9 0.502307 1 Ar py + 11 0.262795 1 Ar px 5 -0.247889 1 Ar px + 12 0.205545 1 Ar py 6 -0.193886 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-6.171949D-01 + MO Center= 2.0D-15, -1.1D-15, -3.0D-15, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.676628 1 Ar pz 9 0.356998 1 Ar py + 8 -0.281927 1 Ar px 13 0.276877 1 Ar pz + 7 -0.261173 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-6.171949D-01 + MO Center= -1.4D-16, -5.8D-16, 7.9D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.533851 1 Ar py 10 -0.454889 1 Ar pz + 8 -0.415735 1 Ar px 12 0.218453 1 Ar py + 6 -0.206062 1 Ar py 13 -0.186141 1 Ar pz + 7 0.175583 1 Ar pz 11 -0.170119 1 Ar px + 5 0.160470 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 5.942800D-01 + MO Center= -2.8D-15, 5.4D-15, 1.9D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.022973 1 Ar py 9 -0.897381 1 Ar py + 11 -0.526114 1 Ar px 8 0.461522 1 Ar px + 13 0.380240 1 Ar pz 10 -0.333557 1 Ar pz + 6 0.248886 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 5.942800D-01 + MO Center= 3.4D-14, 1.6D-14, 5.9D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.091346 1 Ar px 8 -0.957360 1 Ar px + 12 0.494915 1 Ar py 9 -0.434153 1 Ar py + 5 0.265520 1 Ar px 13 0.178540 1 Ar pz + 10 -0.156620 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 5.942800D-01 + MO Center= -7.1D-17, -1.7D-15, 4.1D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.136395 1 Ar pz 10 -0.996878 1 Ar pz + 12 -0.420045 1 Ar py 9 0.368475 1 Ar py + 7 0.276481 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 7.097625D-01 + MO Center= -3.3D-14, -1.9D-14, -1.2D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.967806 1 Ar s 3 -1.280438 1 Ar s + 14 -0.285023 1 Ar dxx 17 -0.285023 1 Ar dyy + 19 -0.285023 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.187687D+00 + MO Center= 4.3D-17, -9.1D-16, 2.9D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.906425 1 Ar dyy 19 -0.813560 1 Ar dzz + + Vector 15 Occ=0.000000D+00 E= 1.187687D+00 + MO Center= 7.7D-16, 7.7D-17, -1.7D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.994851 1 Ar dxx 19 -0.579140 1 Ar dzz + 17 -0.415710 1 Ar dyy + + Vector 16 Occ=0.000000D+00 E= 1.187687D+00 + MO Center= -2.7D-16, -8.1D-16, -7.7D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.571723 1 Ar dyz 15 0.618921 1 Ar dxy + 16 -0.370915 1 Ar dxz + + Vector 17 Occ=0.000000D+00 E= 1.187687D+00 + MO Center= -5.9D-17, -7.6D-17, -3.9D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.637171 1 Ar dxz 18 0.494835 1 Ar dyz + 15 -0.272428 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.187687D+00 + MO Center= -5.7D-16, -4.8D-16, -4.1D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.593042 1 Ar dxy 18 -0.523482 1 Ar dyz + 16 0.421823 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.658749D+00 + MO Center= -3.9D-16, 4.2D-16, 2.0D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.847514 1 Ar s 14 -2.020990 1 Ar dxx + 17 -2.020990 1 Ar dyy 19 -2.020990 1 Ar dzz + 4 0.888852 1 Ar s 2 0.673751 1 Ar s + 1 -0.196354 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 9 8 11 + overlap 1.000 1.000 0.982 0.848 0.862 1.000 0.997 0.718 0.715 0.914 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 10 13 14 15 16 18 17 19 + overlap 0.821 0.814 1.000 0.717 0.699 0.848 0.684 0.717 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 7.50E-4 1.00E-3 2.27E-4 2.28E-4 2.30E-4 5.75E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.42E-2 2.50E-2 2.60E-2 2.60E-2 2.61E-2 2.61E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.13 0.14 0.14 0.14 0.14 0.14 3.52E-2 0.0 0.0 0.0 +dft:xcrho 28 38 48 2.00E-2 2.22E-2 2.50E-2 2.21E-2 2.24E-2 2.28E-2 4.75E-4 0.0 0.0 0.0 +dft:tabcd 28 38 48 2.50E-2 2.87E-2 3.20E-2 2.89E-2 3.10E-2 3.26E-2 6.78E-4 0.0 0.0 0.0 +dft:ebf 28 38 48 1.20E-2 1.35E-2 1.50E-2 1.37E-2 1.42E-2 1.49E-2 3.10E-4 0.0 0.0 0.0 +dft:excf 28 38 48 4.10E-2 4.62E-2 5.00E-2 4.15E-2 4.33E-2 4.59E-2 9.56E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 5.90E-4 5.91E-4 5.92E-4 6.57E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.03E-5 3.15E-5 3.34E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 9.99E-4 1.00E-3 1.00E-3 8.02E-4 8.03E-4 8.04E-4 1.01E-4 0.0 0.0 0.0 +dft:diis 4 4 4 4.00E-3 4.00E-3 4.00E-3 2.89E-3 2.89E-3 2.89E-3 7.23E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.13 0.14 0.14 0.14 0.14 0.14 3.53E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 2.00E-3 2.00E-3 2.00E-3 1.73E-3 1.79E-3 1.81E-3 2.96E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 8.00E-3 1.00E-2 9.76E-3 9.80E-3 9.81E-3 9.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.17 0.18 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft:total 1 1 1 0.18 0.19 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.54D+02 + with a timing overhead of 1.02D-04s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 T T F F F 1.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + General Information ------------------- SCF calculation type: DFT @@ -13992,12 +19994,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Filatov Thiel 1997 Method C Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -14009,7 +20011,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14024,7 +20026,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14033,18 +20035,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -14053,459 +20049,484 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 6.9 + Time prior to 1st pass: 6.9 - Time after variat. SCF: 50.0 - Time prior to 1st pass: 50.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.2221527624 -5.27D+02 2.31D-02 1.36D-01 50.3 - d= 0,ls=0.0,diis 2 -527.1911515858 3.10D-02 6.51D-03 1.92D-02 50.7 - d= 0,ls=0.0,diis 3 -527.2044535269 -1.33D-02 3.82D-04 3.81D-05 51.0 - d= 0,ls=0.0,diis 4 -527.2040111514 4.42D-04 4.88D-05 6.88D-07 51.3 - d= 0,ls=0.0,diis 5 -527.2040504474 -3.93D-05 3.12D-06 1.88D-09 51.6 - Resetting Diis - d= 0,ls=0.0,diis 6 -527.2040473308 3.12D-06 7.04D-08 1.58D-12 52.0 - d= 0,ls=0.0,diis 7 -527.2040473733 -4.24D-08 1.27D-09 4.01D-16 52.3 + d= 0,ls=0.0,diis 1 -527.4652000714 -5.27D+02 2.09D-03 1.28D-03 6.9 + 2.09D-03 1.28D-03 + d= 0,ls=0.0,diis 2 -527.4658073377 -6.07D-04 4.29D-04 8.52D-05 7.0 + 4.29D-04 8.52D-05 + d= 0,ls=0.0,diis 3 -527.4658340251 -2.67D-05 3.90D-05 4.27D-07 7.0 + 3.90D-05 4.27D-07 + d= 0,ls=0.0,diis 4 -527.4658342312 -2.06D-07 5.81D-06 7.87D-09 7.0 + 5.81D-06 7.87D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.204047373252 - One electron energy = -726.152070930734 - Coulomb energy = 229.403337031537 - Exchange-Corr. energy = -30.455313474055 + Total DFT energy = -527.465834231227 + One electron energy = -728.466927035346 + Coulomb energy = 231.887139543769 + Exchange-Corr. energy = -30.886046739650 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 18.000000152235 + Numeric. integr. density = 18.000000110412 - Total iterative time = 2.3s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.184078D+02 - MO Center= 1.8D-18, -6.4D-20, -2.2D-19, r^2= 2.8D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996266 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.219603D+01 - MO Center= -7.9D-18, 3.1D-17, -2.6D-16, r^2= 5.7D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.049689 1 Ar s 1 -0.312937 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.450312D+00 - MO Center= -8.5D-17, -5.5D-18, 9.5D-17, r^2= 4.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.779759 1 Ar pz 5 -0.609795 1 Ar px - - Vector 4 Occ=2.000000D+00 E=-9.450312D+00 - MO Center= 6.8D-17, -4.2D-17, 5.6D-17, r^2= 4.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.788206 1 Ar px 7 0.606101 1 Ar pz - - Vector 5 Occ=2.000000D+00 E=-9.450312D+00 - MO Center= -2.0D-17, 2.4D-17, -5.1D-18, r^2= 4.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.987474 1 Ar py - - Vector 6 Occ=2.000000D+00 E=-1.185460D+00 - MO Center= 1.4D-16, -1.1D-16, 1.7D-16, r^2= 6.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.628246 1 Ar s 4 0.494111 1 Ar s - 2 0.395434 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-5.105153D-01 - MO Center= 3.6D-17, -2.0D-16, 1.2D-16, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.763333 1 Ar px 11 0.382332 1 Ar px - 5 -0.301742 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-5.105153D-01 - MO Center= 3.9D-17, 1.2D-16, -1.6D-16, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.753721 1 Ar py 12 0.377517 1 Ar py - 6 -0.297942 1 Ar py - - Vector 9 Occ=2.000000D+00 E=-5.105153D-01 - MO Center= -3.6D-17, -1.1D-16, 6.1D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.749974 1 Ar pz 13 0.375640 1 Ar pz - 7 -0.296461 1 Ar pz - - Vector 10 Occ=0.000000D+00 E= 6.383374D-01 - MO Center= 3.7D-17, -3.8D-17, -1.4D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 -1.189313 1 Ar pz 10 1.090452 1 Ar pz - 7 -0.308220 1 Ar pz - - Vector 11 Occ=0.000000D+00 E= 6.383374D-01 - MO Center= -5.7D-16, 1.1D-15, 2.0D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -1.030739 1 Ar py 9 0.945060 1 Ar py - 11 0.603522 1 Ar px 8 -0.553355 1 Ar px - 6 -0.267124 1 Ar py 5 0.156408 1 Ar px - - Vector 12 Occ=0.000000D+00 E= 6.383374D-01 - MO Center= -3.3D-16, -2.8D-16, -1.3D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 -1.030807 1 Ar px 8 0.945121 1 Ar px - 12 -0.596680 1 Ar py 9 0.547081 1 Ar py - 5 -0.267142 1 Ar px 6 -0.154634 1 Ar py - - Vector 13 Occ=0.000000D+00 E= 7.635135D-01 - MO Center= 8.0D-16, -9.0D-16, 5.5D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.962910 1 Ar s 3 -1.279202 1 Ar s - 14 -0.290879 1 Ar dxx 17 -0.290879 1 Ar dyy - 19 -0.290879 1 Ar dzz - - Vector 14 Occ=0.000000D+00 E= 1.304604D+00 - MO Center= 3.2D-16, 1.6D-16, 2.5D-17, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.727728 1 Ar dxy - - Vector 15 Occ=0.000000D+00 E= 1.304604D+00 - MO Center= -1.9D-16, 5.5D-18, 5.5D-17, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.729426 1 Ar dxz - - Vector 16 Occ=0.000000D+00 E= 1.304604D+00 - MO Center= -1.6D-17, 1.0D-16, -2.7D-16, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.710786 1 Ar dyz - - Vector 17 Occ=0.000000D+00 E= 1.304604D+00 - MO Center= -4.4D-17, -1.0D-16, 2.5D-16, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.994794 1 Ar dzz 17 -0.537122 1 Ar dyy - 14 -0.457671 1 Ar dxx - - Vector 18 Occ=0.000000D+00 E= 1.304604D+00 - MO Center= -7.0D-17, -4.2D-17, -7.6D-18, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.878307 1 Ar dxx 17 -0.841175 1 Ar dyy - 18 0.193950 1 Ar dyz - - Vector 19 Occ=0.000000D+00 E= 4.742537D+00 - MO Center= -7.9D-18, 1.9D-17, -2.5D-17, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 3.848449 1 Ar s 14 -2.020230 1 Ar dxx - 17 -2.020230 1 Ar dyy 19 -2.020230 1 Ar dzz - 4 0.880964 1 Ar s 2 0.675195 1 Ar s - 1 -0.197186 1 Ar s - - - Task times cpu: 2.4s wall: 2.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 1 - No. of electrons : 18 - Alpha electrons : 9 - Beta electrons : 9 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Ar 1.00 88 4.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 FT97 Correlation (M Filatov, W Thiel, Int.J.Quant.Chem. 62, 603 (1997) doi:10.1002/(SICI)1097-461X(1997)62:6<603::AID-QUA4>3.0.CO;2-#) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -526.71772032 - - Non-variational initial energy - ------------------------------ - - Total energy = -526.717720 - 1-e energy = -727.986939 - 2-e energy = 201.269218 - HOMO = -0.592639 - LUMO = 0.610043 - - Time after variat. SCF: 52.4 - Time prior to 1st pass: 52.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4652000717 -5.27D+02 4.18D-03 5.12D-03 52.7 - d= 0,ls=0.0,diis 2 -527.4658073381 -6.07D-04 8.57D-04 3.41D-04 52.9 - d= 0,ls=0.0,diis 3 -527.4658340253 -2.67D-05 7.79D-05 1.71D-06 53.1 - d= 0,ls=0.0,diis 4 -527.4658342315 -2.06D-07 1.16D-05 3.15D-08 53.4 - d= 0,ls=0.0,diis 5 -527.4658342354 -3.85D-09 6.54D-07 1.17D-10 53.6 - - - Total DFT energy = -527.465834235353 - One electron energy = -728.466844602992 - Coulomb energy = 231.887051319809 - Exchange-Corr. energy = -30.886040952171 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 18.000000110406 - - Total iterative time = 1.2s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.185989D+02 - MO Center= 1.7D-17, -8.8D-18, -5.0D-17, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.185989D+02 + MO Center= 2.1D-17, 1.9D-18, 2.0D-17, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996338 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.235443D+01 - MO Center= 3.4D-15, -3.2D-16, -2.3D-14, r^2= 5.6D-02 + + Vector 2 Occ=1.000000D+00 E=-1.235443D+01 + MO Center= -1.0D-14, -6.1D-15, -2.3D-15, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.052790 1 Ar s 1 -0.313781 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.600127D+00 - MO Center= -3.7D-15, 9.2D-16, 8.7D-16, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-9.600135D+00 + MO Center= 1.3D-14, 6.2D-15, 4.9D-15, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.991395 1 Ar px - - Vector 4 Occ=2.000000D+00 E=-9.600127D+00 - MO Center= -2.1D-15, 6.7D-15, 1.0D-15, r^2= 4.9D-02 + 5 0.865776 1 Ar px 6 0.454458 1 Ar py + 7 0.199220 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-9.600135D+00 + MO Center= -9.1D-16, -1.5D-16, -3.7D-15, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.988479 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-9.600127D+00 - MO Center= -3.4D-15, -8.7D-16, 2.0D-14, r^2= 4.9D-02 + 7 0.970587 1 Ar pz 5 -0.231335 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-9.600135D+00 + MO Center= -2.9D-15, -5.7D-16, -1.7D-15, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.987780 1 Ar pz - - Vector 6 Occ=2.000000D+00 E=-1.323330D+00 - MO Center= 4.2D-13, -5.8D-13, 2.5D-13, r^2= 6.6D-01 + 6 0.888270 1 Ar py 5 -0.438981 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.323335D+00 + MO Center= -6.5D-13, -5.7D-14, -6.9D-13, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.628816 1 Ar s 4 0.456500 1 Ar s + 3 0.628819 1 Ar s 4 0.456496 1 Ar s 2 0.389212 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-6.356189D-01 - MO Center= 3.0D-13, -3.7D-13, -2.1D-13, r^2= 9.2D-01 + + Vector 7 Occ=1.000000D+00 E=-6.356219D-01 + MO Center= 2.8D-13, -6.2D-14, 6.3D-13, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.804438 1 Ar pz 13 0.321623 1 Ar pz - 7 -0.310160 1 Ar pz 9 0.160436 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-6.356189D-01 - MO Center= 1.7D-13, 2.6D-14, -1.2D-13, r^2= 9.2D-01 + 10 0.611335 1 Ar pz 9 -0.513089 1 Ar py + 13 0.244418 1 Ar pz 7 -0.235707 1 Ar pz + 12 -0.205139 1 Ar py 6 0.197827 1 Ar py + 8 -0.189426 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-6.356219D-01 + MO Center= 4.6D-13, 3.0D-13, 2.2D-13, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.804253 1 Ar py 12 0.321549 1 Ar py - 6 -0.310088 1 Ar py 10 -0.160315 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-6.356189D-01 - MO Center= 2.8D-13, -2.7D-13, -3.4D-13, r^2= 9.2D-01 + 9 0.596515 1 Ar py 8 -0.425458 1 Ar px + 10 0.368820 1 Ar pz 12 0.238493 1 Ar py + 6 -0.229993 1 Ar py 11 -0.170103 1 Ar px + 5 0.164040 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-6.356219D-01 + MO Center= 7.3D-13, 2.5D-13, 2.9D-13, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.820067 1 Ar px 11 0.327872 1 Ar px - 5 -0.316186 1 Ar px - - Vector 10 Occ=0.000000D+00 E= 5.903015D-01 - MO Center= -1.2D-11, 5.9D-13, 7.0D-15, r^2= 2.5D+00 + 8 0.675260 1 Ar px 10 0.403874 1 Ar pz + 11 0.269977 1 Ar px 5 -0.260354 1 Ar px + 9 0.231910 1 Ar py 13 0.161473 1 Ar pz + 7 -0.155718 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 5.902995D-01 + MO Center= -1.0D-11, -3.7D-12, -5.9D-12, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.211985 1 Ar px 8 -1.058008 1 Ar px - 5 0.293152 1 Ar px - - Vector 11 Occ=0.000000D+00 E= 5.903015D-01 - MO Center= 3.6D-13, 9.5D-12, -2.1D-12, r^2= 2.5D+00 + 11 1.001045 1 Ar px 8 -0.873867 1 Ar px + 13 0.581296 1 Ar pz 10 -0.507445 1 Ar pz + 12 0.362779 1 Ar py 9 -0.316689 1 Ar py + 5 0.242131 1 Ar px + + Vector 11 Occ=0.000000D+00 E= 5.902995D-01 + MO Center= 7.9D-13, -1.5D-12, -9.3D-13, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.183093 1 Ar py 9 -1.032787 1 Ar py - 6 0.286164 1 Ar py 13 -0.263054 1 Ar pz - 10 0.229634 1 Ar pz - - Vector 12 Occ=0.000000D+00 E= 5.903015D-01 - MO Center= -2.0D-13, 1.4D-12, 5.6D-12, r^2= 2.5D+00 + 12 0.892425 1 Ar py 9 -0.779047 1 Ar py + 11 -0.629848 1 Ar px 8 0.549829 1 Ar px + 13 0.527706 1 Ar pz 10 -0.460664 1 Ar pz + 6 0.215858 1 Ar py 5 -0.152346 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 5.902995D-01 + MO Center= 6.4D-13, 2.0D-12, -2.7D-12, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.184176 1 Ar pz 10 -1.033732 1 Ar pz - 7 0.286426 1 Ar pz 12 0.263308 1 Ar py - 9 -0.229856 1 Ar py - - Vector 13 Occ=0.000000D+00 E= 6.914382D-01 - MO Center= 1.1D-11, -1.1D-11, -3.2D-12, r^2= 1.7D+00 + 13 0.924785 1 Ar pz 10 -0.807295 1 Ar pz + 12 -0.737274 1 Ar py 9 0.643607 1 Ar py + 11 -0.269824 1 Ar px 8 0.235544 1 Ar px + 7 0.223685 1 Ar pz 6 -0.178330 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 6.914347D-01 + MO Center= 8.2D-12, 3.0D-12, 9.0D-12, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.970087 1 Ar s 3 -1.271991 1 Ar s - 14 -0.289093 1 Ar dxx 17 -0.289093 1 Ar dyy - 19 -0.289093 1 Ar dzz - - Vector 14 Occ=0.000000D+00 E= 1.168116D+00 - MO Center= -2.2D-13, 3.0D-13, 5.3D-14, r^2= 5.8D-01 + 4 1.970087 1 Ar s 3 -1.271992 1 Ar s + 14 -0.289092 1 Ar dxx 17 -0.289092 1 Ar dyy + 19 -0.289092 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.168112D+00 + MO Center= 3.7D-14, -9.7D-15, -3.3D-14, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.063348 1 Ar dyz 16 -0.710386 1 Ar dxz - 19 -0.641774 1 Ar dzz 17 0.387621 1 Ar dyy - 15 -0.333479 1 Ar dxy 14 0.254153 1 Ar dxx - - Vector 15 Occ=0.000000D+00 E= 1.168116D+00 - MO Center= -3.7D-14, -8.2D-14, -1.1D-14, r^2= 5.8D-01 + 19 0.746468 1 Ar dzz 15 0.627805 1 Ar dxy + 16 -0.629030 1 Ar dxz 18 -0.621124 1 Ar dyz + 17 -0.568646 1 Ar dyy 14 -0.177822 1 Ar dxx + + Vector 15 Occ=0.000000D+00 E= 1.168112D+00 + MO Center= -3.4D-14, -3.8D-14, 9.9D-14, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.263038 1 Ar dyz 19 0.604697 1 Ar dzz - 16 0.429189 1 Ar dxz 14 -0.376316 1 Ar dxx - 15 -0.318860 1 Ar dxy 17 -0.228381 1 Ar dyy - - Vector 16 Occ=0.000000D+00 E= 1.168116D+00 - MO Center= 5.9D-14, 8.7D-14, 5.5D-14, r^2= 5.8D-01 + 18 1.332958 1 Ar dyz 17 -0.528264 1 Ar dyy + 16 -0.497941 1 Ar dxz 14 0.369035 1 Ar dxx + 15 -0.306706 1 Ar dxy 19 0.159229 1 Ar dzz + + Vector 16 Occ=0.000000D+00 E= 1.168112D+00 + MO Center= 2.1D-13, 2.2D-13, 8.4D-15, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.205361 1 Ar dxz 15 0.820518 1 Ar dxy - 14 0.441381 1 Ar dxx 18 0.416586 1 Ar dyz - 19 -0.390881 1 Ar dzz - - Vector 17 Occ=0.000000D+00 E= 1.168116D+00 - MO Center= -8.8D-14, 2.1D-14, 3.6D-14, r^2= 5.8D-01 + 15 1.375658 1 Ar dxy 16 0.633858 1 Ar dxz + 14 0.469549 1 Ar dxx 19 -0.269320 1 Ar dzz + 17 -0.200230 1 Ar dyy 18 0.198960 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.168112D+00 + MO Center= -2.5D-13, -1.4D-13, -1.7D-13, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.874084 1 Ar dyy 14 -0.684966 1 Ar dxx - 16 0.633084 1 Ar dxz 19 -0.189119 1 Ar dzz - 15 -0.178750 1 Ar dxy 18 -0.171227 1 Ar dyz - - Vector 18 Occ=0.000000D+00 E= 1.168116D+00 - MO Center= -2.9D-14, 2.5D-14, -6.2D-14, r^2= 5.8D-01 + 18 0.893201 1 Ar dyz 14 -0.778482 1 Ar dxx + 15 0.591237 1 Ar dxy 17 0.440155 1 Ar dyy + 19 0.338327 1 Ar dzz 16 0.155430 1 Ar dxz + + Vector 18 Occ=0.000000D+00 E= 1.168112D+00 + MO Center= -1.7D-13, -2.2D-13, 2.1D-13, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.442886 1 Ar dxy 16 -0.676356 1 Ar dxz - 14 -0.360275 1 Ar dxx 18 0.266766 1 Ar dyz - 19 0.184156 1 Ar dzz 17 0.176119 1 Ar dyy - - Vector 19 Occ=0.000000D+00 E= 4.667771D+00 - MO Center= -8.1D-14, 8.5D-14, 1.7D-14, r^2= 6.3D-01 + 16 1.389403 1 Ar dxz 15 -0.519419 1 Ar dxy + 19 0.480035 1 Ar dzz 17 -0.404660 1 Ar dyy + + Vector 19 Occ=0.000000D+00 E= 4.667765D+00 + MO Center= -4.4D-14, -2.4D-14, -3.3D-14, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.850561 1 Ar s 14 -2.020400 1 Ar dxx + 3 3.850560 1 Ar s 14 -2.020400 1 Ar dxx 17 -2.020400 1 Ar dyy 19 -2.020400 1 Ar dzz - 4 0.885223 1 Ar s 2 0.673897 1 Ar s + 4 0.885223 1 Ar s 2 0.673896 1 Ar s 1 -0.196538 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.185989D+02 + MO Center= 2.3D-17, 3.5D-18, 2.8D-17, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996338 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.235443D+01 + MO Center= 4.4D-15, 3.1D-15, -4.9D-15, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.052790 1 Ar s 1 -0.313781 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.600135D+00 + MO Center= -3.4D-15, 8.6D-16, -6.0D-15, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.832898 1 Ar pz 5 0.549510 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-9.600135D+00 + MO Center= -3.5D-16, -4.7D-16, -2.9D-15, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.967887 1 Ar py 5 -0.196998 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-9.600135D+00 + MO Center= -5.4D-15, -1.5D-15, 5.3D-16, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.809332 1 Ar px 7 -0.530938 1 Ar pz + 6 0.242641 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-1.323335D+00 + MO Center= -5.4D-13, -4.8D-13, 3.9D-13, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.628819 1 Ar s 4 0.456496 1 Ar s + 2 0.389212 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-6.356219D-01 + MO Center= -3.3D-13, -1.5D-13, 8.4D-13, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.794835 1 Ar pz 13 0.317784 1 Ar pz + 7 -0.306457 1 Ar pz 8 -0.173158 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-6.356219D-01 + MO Center= 2.1D-13, -5.0D-13, 4.4D-13, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.630721 1 Ar py 8 -0.523586 1 Ar px + 12 0.252169 1 Ar py 6 -0.243181 1 Ar py + 11 -0.209336 1 Ar px 5 0.201874 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-6.356219D-01 + MO Center= 6.0D-13, 3.0D-13, 5.3D-13, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.607246 1 Ar px 9 0.513748 1 Ar py + 11 0.242783 1 Ar px 5 -0.234130 1 Ar px + 12 0.205402 1 Ar py 10 0.200473 1 Ar pz + 6 -0.198081 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 5.902995D-01 + MO Center= -5.3D-12, -5.8D-12, -2.0D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.880304 1 Ar py 11 0.787023 1 Ar px + 9 -0.768465 1 Ar py 8 -0.687036 1 Ar px + 13 0.277965 1 Ar pz 10 -0.242651 1 Ar pz + 6 0.212926 1 Ar py 5 0.190364 1 Ar px + + Vector 11 Occ=0.000000D+00 E= 5.902995D-01 + MO Center= -7.3D-12, 6.6D-12, -4.6D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.899769 1 Ar px 12 -0.813175 1 Ar py + 8 -0.785457 1 Ar px 9 0.709865 1 Ar py + 5 0.217634 1 Ar px 6 -0.196689 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 5.902995D-01 + MO Center= 4.1D-12, 3.8D-12, -2.4D-11, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.180497 1 Ar pz 10 -1.030520 1 Ar pz + 7 0.285536 1 Ar pz 11 -0.206436 1 Ar px + 12 -0.188193 1 Ar py 8 0.180209 1 Ar px + 9 0.164284 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 6.914347D-01 + MO Center= 8.1D-12, -4.2D-12, 2.5D-11, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.970087 1 Ar s 3 -1.271992 1 Ar s + 14 -0.289092 1 Ar dxx 17 -0.289092 1 Ar dyy + 19 -0.289092 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.168112D+00 + MO Center= 5.9D-14, -6.6D-15, 3.7D-14, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.844200 1 Ar dzz 18 -0.693609 1 Ar dyz + 16 0.600042 1 Ar dxz 14 -0.488636 1 Ar dxx + 17 -0.355564 1 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.168112D+00 + MO Center= 1.6D-13, 6.1D-14, -3.2D-13, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.378991 1 Ar dxz 17 0.497934 1 Ar dyy + 19 -0.460431 1 Ar dzz 18 -0.396465 1 Ar dyz + + Vector 16 Occ=0.000000D+00 E= 1.168112D+00 + MO Center= 2.1D-13, 1.9D-13, -1.4D-13, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.398270 1 Ar dxy 18 -0.869569 1 Ar dyz + 16 -0.377757 1 Ar dxz 17 0.192307 1 Ar dyy + 19 -0.189754 1 Ar dzz + + Vector 17 Occ=0.000000D+00 E= 1.168112D+00 + MO Center= 1.3D-14, 6.8D-14, -4.3D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.266718 1 Ar dyz 15 0.938483 1 Ar dxy + 16 0.485888 1 Ar dxz 14 -0.301453 1 Ar dxx + 19 0.189353 1 Ar dzz + + Vector 18 Occ=0.000000D+00 E= 1.168112D+00 + MO Center= 1.7D-14, 1.0D-13, 1.1D-15, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.817892 1 Ar dxx 17 -0.759005 1 Ar dyy + 16 0.599621 1 Ar dxz 15 0.377424 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.667765D+00 + MO Center= -1.4D-14, 5.0D-14, -1.6D-13, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.850560 1 Ar s 14 -2.020400 1 Ar dxx + 17 -2.020400 1 Ar dyy 19 -2.020400 1 Ar dzz + 4 0.885223 1 Ar s 2 0.673896 1 Ar s + 1 -0.196538 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.3s wall: 1.3s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 5 4 6 7 8 9 10 + overlap 1.000 1.000 0.708 0.702 0.933 1.000 0.851 0.874 0.907 0.862 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 15 18 17 14 19 + overlap 0.868 0.874 1.000 0.649 0.625 0.670 0.819 0.658 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.78E-4 1.81E-4 1.82E-4 4.56E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.60E-2 2.57E-2 2.57E-2 2.58E-2 2.58E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.11 0.11 0.11 0.11 0.11 0.11 2.82E-2 0.0 0.0 0.0 +dft:xcrho 24 38 48 1.80E-2 2.17E-2 2.60E-2 2.12E-2 2.24E-2 2.38E-2 4.96E-4 0.0 0.0 0.0 +dft:tabcd 24 38 48 2.30E-2 2.50E-2 2.60E-2 2.36E-2 2.48E-2 2.55E-2 5.32E-4 0.0 0.0 0.0 +dft:ebf 24 38 48 1.20E-2 1.45E-2 1.70E-2 1.36E-2 1.40E-2 1.48E-2 3.09E-4 0.0 0.0 0.0 +dft:excf 24 38 48 2.40E-2 2.62E-2 3.10E-2 2.46E-2 2.56E-2 2.66E-2 5.54E-4 0.0 0.0 0.0 +dft:diag 9 9 9 1.00E-3 1.00E-3 1.00E-3 6.10E-4 6.10E-4 6.11E-4 6.79E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.00E-5 3.10E-5 3.19E-5 7.99E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 9.99E-4 2.00E-3 3.00E-3 7.87E-4 7.87E-4 7.90E-4 9.87E-5 0.0 0.0 0.0 +dft:diis 4 4 4 9.99E-4 2.00E-3 3.00E-3 2.75E-3 2.75E-3 2.75E-3 6.88E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.11 0.11 0.11 0.11 0.11 0.11 2.83E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 2.25E-3 3.00E-3 1.73E-3 1.78E-3 1.81E-3 2.97E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 8.00E-3 1.00E-2 9.96E-3 9.99E-3 1.00E-2 1.00E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.14 0.15 0.15 0.16 0.16 0.16 0.16 0.0 0.0 0.0 +dft:total 1 1 1 0.15 0.16 0.16 0.17 0.17 0.17 0.17 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.54D+02 + with a timing overhead of 7.62D-05s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -14523,12 +20544,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -14540,7 +20562,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14555,7 +20577,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14564,18 +20586,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PBE Correlation (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -14584,197 +20600,468 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 7.1 + Time prior to 1st pass: 7.1 - Time after variat. SCF: 53.7 - Time prior to 1st pass: 53.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4266037219 -5.27D+02 3.66D-03 5.71D-03 54.0 - d= 0,ls=0.0,diis 2 -527.4270915435 -4.88D-04 7.92D-04 2.54D-04 54.2 - d= 0,ls=0.0,diis 3 -527.4271101224 -1.86D-05 8.66D-05 2.54D-06 54.5 - d= 0,ls=0.0,diis 4 -527.4271104507 -3.28D-07 1.07D-05 2.92D-08 54.7 - d= 0,ls=0.0,diis 5 -527.4271104540 -3.37D-09 6.62D-07 1.04D-10 55.0 + d= 0,ls=0.0,diis 1 -527.4266037216 -5.27D+02 1.83D-03 1.43D-03 7.1 + 1.83D-03 1.43D-03 + d= 0,ls=0.0,diis 2 -527.4270915432 -4.88D-04 3.96D-04 6.35D-05 7.1 + 3.96D-04 6.35D-05 + d= 0,ls=0.0,diis 3 -527.4271101221 -1.86D-05 4.33D-05 6.35D-07 7.2 + 4.33D-05 6.35D-07 + d= 0,ls=0.0,diis 4 -527.4271104504 -3.28D-07 5.35D-06 7.31D-09 7.2 + 5.35D-06 7.31D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.427110454048 - One electron energy = -728.411241132797 - Coulomb energy = 231.828264668755 - Exchange-Corr. energy = -30.844133990006 + Total DFT energy = -527.427110450406 + One electron energy = -728.411439358274 + Coulomb energy = 231.828478308293 + Exchange-Corr. energy = -30.844149400425 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 18.000000111343 + Numeric. integr. density = 18.000000111347 - Total iterative time = 1.3s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.186014D+02 - MO Center= 6.5D-19, -2.4D-18, -7.8D-19, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.186014D+02 + MO Center= 6.2D-19, -1.0D-18, -1.5D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996315 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.235448D+01 - MO Center= -1.2D-16, -2.7D-17, -9.0D-17, r^2= 5.6D-02 + + Vector 2 Occ=1.000000D+00 E=-1.235449D+01 + MO Center= 3.9D-18, -1.1D-16, -7.4D-17, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.053073 1 Ar s 1 -0.313920 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.604784D+00 - MO Center= 1.0D-16, 2.1D-19, 4.9D-17, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-9.604789D+00 + MO Center= 3.3D-17, 3.1D-17, 7.0D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.758340 1 Ar px 7 0.597214 1 Ar pz - 6 -0.253808 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-9.604784D+00 - MO Center= -2.6D-17, -1.8D-17, -1.8D-17, r^2= 4.9D-02 + 7 0.948675 1 Ar pz 6 0.251831 1 Ar py + 5 0.180997 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-9.604789D+00 + MO Center= 1.2D-17, -4.7D-18, -2.8D-18, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.784598 1 Ar pz 5 -0.616896 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-9.604784D+00 - MO Center= 3.3D-17, 5.3D-18, -2.3D-17, r^2= 4.9D-02 + 5 0.976858 1 Ar px 7 -0.199063 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-9.604789D+00 + MO Center= 4.2D-18, 9.7D-17, -3.5D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.965265 1 Ar py 5 0.201304 1 Ar px - 7 0.154609 1 Ar pz - - Vector 6 Occ=2.000000D+00 E=-1.319775D+00 - MO Center= 1.8D-16, 6.4D-17, 1.3D-16, r^2= 6.6D-01 + 6 0.964603 1 Ar py 7 -0.237808 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.319779D+00 + MO Center= -1.5D-16, 3.1D-16, -3.0D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.624419 1 Ar s 4 0.456778 1 Ar s + 3 0.624422 1 Ar s 4 0.456774 1 Ar s 2 0.388347 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-6.324266D-01 - MO Center= -1.7D-17, 1.7D-16, -8.3D-17, r^2= 9.2D-01 + + Vector 7 Occ=1.000000D+00 E=-6.324283D-01 + MO Center= 3.4D-17, 5.6D-17, 9.1D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.663445 1 Ar pz 8 0.463303 1 Ar px - 13 0.266772 1 Ar pz 7 -0.255628 1 Ar pz - 11 0.186295 1 Ar px 5 -0.178513 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-6.324266D-01 - MO Center= 5.2D-17, -6.4D-17, -2.6D-16, r^2= 9.2D-01 + 8 0.636120 1 Ar px 10 0.449117 1 Ar pz + 11 0.255785 1 Ar px 9 0.254029 1 Ar py + 5 -0.245099 1 Ar px 13 0.180591 1 Ar pz + 7 -0.173046 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-6.324283D-01 + MO Center= 4.7D-17, -2.8D-16, -9.2D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.737188 1 Ar py 8 -0.343072 1 Ar px - 12 0.296424 1 Ar py 6 -0.284041 1 Ar py - - Vector 9 Occ=2.000000D+00 E=-6.324266D-01 - MO Center= -1.2D-16, -1.2D-16, 1.2D-17, r^2= 9.2D-01 + 9 0.706991 1 Ar py 8 -0.386414 1 Ar px + 12 0.284282 1 Ar py 6 -0.272406 1 Ar py + 11 -0.155378 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-6.324283D-01 + MO Center= 1.3D-16, -1.3D-16, 1.4D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.581839 1 Ar px 10 -0.470092 1 Ar pz - 9 0.333710 1 Ar py 11 0.233958 1 Ar px - 5 -0.224185 1 Ar px 13 -0.189025 1 Ar pz - 7 0.181128 1 Ar pz - - Vector 10 Occ=0.000000D+00 E= 5.901703D-01 - MO Center= -5.4D-17, 8.4D-16, -3.9D-17, r^2= 2.5D+00 + 10 0.668914 1 Ar pz 8 -0.341937 1 Ar px + 9 -0.326371 1 Ar py 13 0.268972 1 Ar pz + 7 -0.257735 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 5.901689D-01 + MO Center= -2.7D-17, -1.3D-18, -2.5D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.211378 1 Ar py 9 -1.058747 1 Ar py - 6 0.293188 1 Ar py - - Vector 11 Occ=0.000000D+00 E= 5.901703D-01 - MO Center= 5.4D-17, 3.7D-17, -2.0D-16, r^2= 2.5D+00 + 13 1.196108 1 Ar pz 10 -1.045401 1 Ar pz + 7 0.289492 1 Ar pz 11 -0.198078 1 Ar px + 8 0.173121 1 Ar px + + Vector 11 Occ=0.000000D+00 E= 5.901689D-01 + MO Center= -1.3D-15, 1.1D-16, -1.8D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.196771 1 Ar pz 10 -1.045980 1 Ar pz - 7 0.289652 1 Ar pz 11 -0.194916 1 Ar px - 8 0.170357 1 Ar px - - Vector 12 Occ=0.000000D+00 E= 5.901703D-01 - MO Center= 7.6D-16, 1.4D-16, 1.6D-16, r^2= 2.5D+00 + 11 1.192330 1 Ar px 8 -1.042099 1 Ar px + 5 0.288577 1 Ar px 13 0.199689 1 Ar pz + 10 -0.174529 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 5.901689D-01 + MO Center= 1.9D-16, 1.4D-15, 3.6D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.195949 1 Ar px 8 -1.045263 1 Ar px - 5 0.289453 1 Ar px 13 0.193855 1 Ar pz - 10 -0.169430 1 Ar pz - - Vector 13 Occ=0.000000D+00 E= 7.026561D-01 - MO Center= -7.4D-16, -9.0D-16, 1.3D-16, r^2= 1.7D+00 + 12 1.208613 1 Ar py 9 -1.056331 1 Ar py + 6 0.292518 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 7.026535D-01 + MO Center= 1.2D-15, -1.4D-15, 5.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.968207 1 Ar s 3 -1.279368 1 Ar s + 4 1.968208 1 Ar s 3 -1.279368 1 Ar s 14 -0.285414 1 Ar dxx 17 -0.285414 1 Ar dyy 19 -0.285414 1 Ar dzz - - Vector 14 Occ=0.000000D+00 E= 1.169970D+00 - MO Center= 1.0D-16, -2.1D-16, 3.3D-17, r^2= 5.8D-01 + + Vector 14 Occ=0.000000D+00 E= 1.169968D+00 + MO Center= 8.7D-17, -1.6D-17, 1.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.706998 1 Ar dxy 16 -0.264721 1 Ar dxz - - Vector 15 Occ=0.000000D+00 E= 1.169970D+00 - MO Center= -4.9D-17, -7.0D-17, 9.7D-17, r^2= 5.8D-01 + 19 0.901945 1 Ar dzz 14 -0.816470 1 Ar dxx + + Vector 15 Occ=0.000000D+00 E= 1.169968D+00 + MO Center= 5.3D-17, 5.1D-17, 1.2D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.323921 1 Ar dxz 17 -0.543223 1 Ar dyy - 18 0.522724 1 Ar dyz 19 0.403871 1 Ar dzz - - Vector 16 Occ=0.000000D+00 E= 1.169970D+00 - MO Center= 3.6D-17, 1.1D-17, -2.4D-16, r^2= 5.8D-01 + 18 1.161846 1 Ar dyz 16 0.833732 1 Ar dxz + 17 -0.529362 1 Ar dyy 15 -0.337962 1 Ar dxy + 14 0.270061 1 Ar dxx 19 0.259300 1 Ar dzz + + Vector 16 Occ=0.000000D+00 E= 1.169968D+00 + MO Center= -1.6D-17, -2.5D-16, -5.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.244761 1 Ar dyz 16 -0.963608 1 Ar dxz - 17 -0.345586 1 Ar dyy 19 0.344860 1 Ar dzz - 15 -0.212870 1 Ar dxy - - Vector 17 Occ=0.000000D+00 E= 1.169970D+00 - MO Center= -7.9D-18, -1.2D-16, -1.1D-16, r^2= 5.8D-01 + 17 0.843983 1 Ar dyy 18 0.734395 1 Ar dyz + 16 0.514118 1 Ar dxz 14 -0.505174 1 Ar dxx + 19 -0.338809 1 Ar dzz 15 -0.178177 1 Ar dxy + + Vector 17 Occ=0.000000D+00 E= 1.169968D+00 + MO Center= -3.1D-17, -1.4D-17, -2.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.080291 1 Ar dyz 17 0.690852 1 Ar dyy - 19 -0.538263 1 Ar dzz 16 0.489012 1 Ar dxz - 14 -0.152589 1 Ar dxx - - Vector 18 Occ=0.000000D+00 E= 1.169970D+00 - MO Center= -1.3D-16, 8.7D-18, 3.1D-19, r^2= 5.8D-01 + 16 1.119900 1 Ar dxz 18 -1.028505 1 Ar dyz + 15 -0.829133 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.169968D+00 + MO Center= 9.8D-17, -1.1D-16, -6.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.976980 1 Ar dxx 19 -0.654304 1 Ar dzz - 17 -0.322676 1 Ar dyy - - Vector 19 Occ=0.000000D+00 E= 4.652571D+00 - MO Center= 1.9D-17, -1.3D-17, -9.6D-18, r^2= 6.3D-01 + 15 1.465411 1 Ar dxy 16 0.886571 1 Ar dxz + 18 -0.217619 1 Ar dyz + + Vector 19 Occ=0.000000D+00 E= 4.652567D+00 + MO Center= -1.9D-19, 3.4D-18, -5.3D-18, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.848811 1 Ar s 14 -2.020906 1 Ar dxx + 3 3.848810 1 Ar s 14 -2.020906 1 Ar dxx 17 -2.020906 1 Ar dyy 19 -2.020906 1 Ar dzz 4 0.889251 1 Ar s 2 0.673974 1 Ar s 1 -0.196414 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.186014D+02 + MO Center= -1.1D-18, 3.5D-18, -1.0D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996315 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.235449D+01 + MO Center= -4.2D-17, 4.5D-17, 1.7D-16, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.053073 1 Ar s 1 -0.313920 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.604789D+00 + MO Center= -2.1D-17, -6.6D-17, -1.6D-16, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.846848 1 Ar pz 6 0.494179 1 Ar py + 5 0.186543 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-9.604789D+00 + MO Center= 3.6D-17, -1.7D-17, 1.2D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.974009 1 Ar px 7 -0.217804 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-9.604789D+00 + MO Center= 3.2D-17, 1.9D-17, -3.0D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.867133 1 Ar py 7 -0.481219 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.319779D+00 + MO Center= -1.1D-16, 2.1D-16, -1.8D-16, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.624422 1 Ar s 4 0.456774 1 Ar s + 2 0.388347 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-6.324283D-01 + MO Center= -1.1D-16, 7.8D-17, 3.0D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.813767 1 Ar pz 13 0.327217 1 Ar pz + 7 -0.313548 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-6.324283D-01 + MO Center= 4.1D-16, -2.6D-16, -1.8D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.628102 1 Ar px 9 -0.525330 1 Ar py + 11 0.252561 1 Ar px 5 -0.242010 1 Ar px + 12 -0.211236 1 Ar py 6 0.202412 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-6.324283D-01 + MO Center= 6.6D-18, -8.0D-17, -4.9D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.625830 1 Ar py 8 0.520533 1 Ar px + 12 0.251647 1 Ar py 6 -0.241135 1 Ar py + 11 0.209307 1 Ar px 5 -0.200563 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 5.901689D-01 + MO Center= -6.7D-18, 1.1D-16, -6.7D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.191471 1 Ar pz 10 -1.041349 1 Ar pz + 7 0.288370 1 Ar pz 12 -0.213561 1 Ar py + 9 0.186653 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 5.901689D-01 + MO Center= -1.6D-15, 1.3D-15, 2.7D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.913349 1 Ar px 8 -0.798269 1 Ar px + 12 -0.793211 1 Ar py 9 0.693268 1 Ar py + 5 0.221056 1 Ar px 6 -0.191979 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 5.901689D-01 + MO Center= 2.2D-16, 1.2D-16, 1.8D-18, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.892131 1 Ar py 11 0.794359 1 Ar px + 9 -0.779725 1 Ar py 8 -0.694272 1 Ar px + 6 0.215921 1 Ar py 13 0.209250 1 Ar pz + 5 0.192257 1 Ar px 10 -0.182885 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 7.026535D-01 + MO Center= 1.4D-15, -1.8D-15, 4.7D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.968208 1 Ar s 3 -1.279368 1 Ar s + 14 -0.285414 1 Ar dxx 17 -0.285414 1 Ar dyy + 19 -0.285414 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.169968D+00 + MO Center= 2.3D-16, 1.7D-16, 2.3D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.961486 1 Ar dxx 17 -0.718408 1 Ar dyy + 19 -0.243078 1 Ar dzz + + Vector 15 Occ=0.000000D+00 E= 1.169968D+00 + MO Center= -1.1D-17, 1.1D-17, 1.9D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.967789 1 Ar dzz 17 -0.694428 1 Ar dyy + 14 -0.273361 1 Ar dxx + + Vector 16 Occ=0.000000D+00 E= 1.169968D+00 + MO Center= 4.7D-17, 4.2D-17, 7.9D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.441722 1 Ar dxz 18 0.951638 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.169968D+00 + MO Center= 2.2D-17, 4.9D-17, 5.1D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.289000 1 Ar dyz 15 -0.837275 1 Ar dxy + 16 -0.797828 1 Ar dxz + + Vector 18 Occ=0.000000D+00 E= 1.169968D+00 + MO Center= 1.0D-16, 1.6D-16, -4.3D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.512298 1 Ar dxy 18 0.650990 1 Ar dyz + 16 -0.532448 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.652567D+00 + MO Center= -1.6D-17, 5.9D-18, -2.4D-18, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.848810 1 Ar s 14 -2.020906 1 Ar dxx + 17 -2.020906 1 Ar dyy 19 -2.020906 1 Ar dzz + 4 0.889251 1 Ar s 2 0.673974 1 Ar s + 1 -0.196414 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.4s wall: 1.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 8 7 10 + overlap 1.000 1.000 0.965 0.999 0.965 1.000 0.791 0.911 0.877 0.975 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 16 14 18 17 19 + overlap 0.781 0.785 1.000 0.770 0.777 0.674 0.840 0.739 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.78E-4 1.79E-4 1.81E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.40E-2 2.50E-2 2.52E-2 2.52E-2 2.52E-2 2.52E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.11 0.11 0.11 0.11 0.11 0.11 2.85E-2 0.0 0.0 0.0 +dft:xcrho 24 38 44 2.10E-2 2.22E-2 2.40E-2 2.20E-2 2.25E-2 2.30E-2 5.24E-4 0.0 0.0 0.0 +dft:tabcd 24 38 44 2.90E-2 2.95E-2 3.00E-2 2.93E-2 3.09E-2 3.23E-2 7.35E-4 0.0 0.0 0.0 +dft:ebf 24 38 44 1.20E-2 1.32E-2 1.50E-2 1.35E-2 1.41E-2 1.50E-2 3.41E-4 0.0 0.0 0.0 +dft:excf 24 38 44 1.60E-2 1.97E-2 2.50E-2 1.72E-2 1.79E-2 1.90E-2 4.32E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 7.50E-4 1.00E-3 5.82E-4 5.83E-4 5.84E-4 6.49E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.96E-5 3.09E-5 3.29E-5 8.23E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 2.00E-3 2.00E-3 2.00E-3 7.85E-4 7.88E-4 7.89E-4 9.87E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 2.73E-3 2.73E-3 2.73E-3 6.83E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.11 0.11 0.11 0.11 0.11 0.11 2.87E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 2.00E-3 2.00E-3 2.00E-3 1.73E-3 1.78E-3 1.80E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 7.75E-3 1.00E-2 9.58E-3 9.61E-3 9.63E-3 9.63E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.14 0.15 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 +dft:total 1 1 1 0.15 0.16 0.16 0.17 0.17 0.17 0.17 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.54D+02 + with a timing overhead of 1.02D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 T T F F F 1.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -14792,12 +21079,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + PKZB99 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -14809,7 +21096,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14824,7 +21111,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14833,18 +21120,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PKZB Correlation (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -14853,202 +21134,472 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 7.2 + Time prior to 1st pass: 7.2 - Time after variat. SCF: 55.1 - Time prior to 1st pass: 55.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4427984467 -5.27D+02 3.63D-03 5.73D-03 55.4 - d= 0,ls=0.0,diis 2 -527.4432810827 -4.83D-04 7.89D-04 2.50D-04 55.7 - d= 0,ls=0.0,diis 3 -527.4432994143 -1.83D-05 8.82D-05 2.62D-06 56.0 - d= 0,ls=0.0,diis 4 -527.4432997560 -3.42D-07 1.10D-05 3.11D-08 56.3 - d= 0,ls=0.0,diis 5 -527.4432997596 -3.58D-09 6.32D-07 9.51D-11 56.5 + d= 0,ls=0.0,diis 1 -527.4427984463 -5.27D+02 1.82D-03 1.43D-03 7.3 + 1.82D-03 1.43D-03 + d= 0,ls=0.0,diis 2 -527.4432810824 -4.83D-04 3.94D-04 6.26D-05 7.3 + 3.94D-04 6.26D-05 + d= 0,ls=0.0,diis 3 -527.4432994140 -1.83D-05 4.41D-05 6.55D-07 7.4 + 4.41D-05 6.55D-07 + d= 0,ls=0.0,diis 4 -527.4432997557 -3.42D-07 5.52D-06 7.77D-09 7.4 + 5.52D-06 7.77D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.443299759564 - One electron energy = -728.407811937243 - Coulomb energy = 231.824627950263 - Exchange-Corr. energy = -30.860115772584 + Total DFT energy = -527.443299755712 + One electron energy = -728.408023424841 + Coulomb energy = 231.824855931085 + Exchange-Corr. energy = -30.860132261956 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 18.000000111376 + Numeric. integr. density = 18.000000111380 - Total iterative time = 1.4s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.186047D+02 - MO Center= 1.4D-18, -3.9D-19, -3.2D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.186047D+02 + MO Center= -3.3D-18, 2.4D-18, -4.6D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996317 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.235584D+01 - MO Center= 3.0D-17, 6.0D-18, 1.0D-16, r^2= 5.6D-02 + + Vector 2 Occ=1.000000D+00 E=-1.235585D+01 + MO Center= 8.8D-18, 1.8D-16, 3.6D-16, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.053091 1 Ar s 1 -0.313921 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.605329D+00 - MO Center= -4.0D-17, 1.9D-17, 9.2D-18, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-9.605334D+00 + MO Center= 1.7D-16, -5.7D-17, -2.6D-16, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.717821 1 Ar px 6 -0.683995 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-9.605329D+00 - MO Center= -6.5D-18, 4.4D-18, -1.9D-17, r^2= 4.9D-02 + 7 0.840102 1 Ar pz 5 -0.479897 1 Ar px + 6 0.245145 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-9.605334D+00 + MO Center= -1.5D-16, 2.7D-17, -9.3D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.643002 1 Ar px 6 0.594903 1 Ar py - 7 -0.478337 1 Ar pz - - Vector 5 Occ=2.000000D+00 E=-9.605329D+00 - MO Center= -1.6D-17, -4.6D-17, -6.5D-17, r^2= 4.9D-02 + 5 0.849060 1 Ar px 7 0.514700 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-9.605334D+00 + MO Center= -2.6D-17, -1.0D-16, 1.0D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.868510 1 Ar pz 6 0.417623 1 Ar py - 5 0.259712 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-1.320328D+00 - MO Center= 1.2D-16, 8.6D-17, -1.6D-16, r^2= 6.6D-01 + 6 0.962145 1 Ar py 5 0.212046 1 Ar px + 7 -0.159629 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.320331D+00 + MO Center= -4.6D-16, -2.3D-15, 4.5D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.624138 1 Ar s 4 0.457053 1 Ar s + 3 0.624141 1 Ar s 4 0.457050 1 Ar s 2 0.388312 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-6.326900D-01 - MO Center= 5.3D-17, 1.4D-16, -2.2D-17, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-6.326916D-01 + MO Center= -7.8D-16, 2.0D-15, -3.9D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.601607 1 Ar pz 8 0.481471 1 Ar px - 9 0.277614 1 Ar py 13 0.241956 1 Ar pz - 7 -0.231802 1 Ar pz 11 0.193639 1 Ar px - 5 -0.185512 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-6.326900D-01 - MO Center= -8.4D-17, -6.5D-17, 6.5D-17, r^2= 9.3D-01 + 9 0.793988 1 Ar py 12 0.319328 1 Ar py + 6 -0.305927 1 Ar py 10 -0.177601 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-6.326916D-01 + MO Center= 3.7D-16, 6.1D-16, -7.3D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.630625 1 Ar px 9 -0.420143 1 Ar py - 10 -0.310817 1 Ar pz 11 0.253626 1 Ar px - 5 -0.242982 1 Ar px 12 -0.168974 1 Ar py - 6 0.161883 1 Ar py - - Vector 9 Occ=2.000000D+00 E=-6.326900D-01 - MO Center= -1.7D-16, -1.9D-16, 3.7D-17, r^2= 9.3D-01 + 8 0.813078 1 Ar px 11 0.327006 1 Ar px + 5 -0.313282 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-6.326916D-01 + MO Center= 4.2D-16, -8.5D-16, -1.4D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.645930 1 Ar py 10 -0.460735 1 Ar pz - 12 0.259782 1 Ar py 6 -0.248879 1 Ar py - 8 0.203257 1 Ar px 13 -0.185299 1 Ar pz - 7 0.177523 1 Ar pz - - Vector 10 Occ=0.000000D+00 E= 5.908546D-01 - MO Center= -2.2D-16, 7.5D-16, 5.8D-16, r^2= 2.5D+00 + 10 0.798018 1 Ar pz 13 0.320949 1 Ar pz + 7 -0.307479 1 Ar pz 9 0.181985 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 5.908534D-01 + MO Center= 8.4D-16, 2.3D-14, -8.5D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.903610 1 Ar py 9 -0.789791 1 Ar py - 13 0.723403 1 Ar pz 10 -0.632283 1 Ar pz - 11 -0.361711 1 Ar px 8 0.316150 1 Ar px - 6 0.218708 1 Ar py 7 0.175091 1 Ar pz - - Vector 11 Occ=0.000000D+00 E= 5.908546D-01 - MO Center= 7.4D-17, -1.3D-16, 1.3D-16, r^2= 2.5D+00 + 12 1.126777 1 Ar py 9 -0.984848 1 Ar py + 13 -0.444395 1 Ar pz 10 0.388419 1 Ar pz + 6 0.272722 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 5.908534D-01 + MO Center= 4.3D-15, -6.8D-15, -1.6D-14, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.972970 1 Ar pz 10 -0.850414 1 Ar pz - 12 -0.659326 1 Ar py 9 0.576277 1 Ar py - 11 0.298790 1 Ar px 8 -0.261154 1 Ar px - 7 0.235495 1 Ar pz 6 -0.159582 1 Ar py - - Vector 12 Occ=0.000000D+00 E= 5.908546D-01 - MO Center= 4.0D-16, 1.5D-16, -8.6D-17, r^2= 2.5D+00 + 13 1.095009 1 Ar pz 10 -0.957081 1 Ar pz + 12 0.446101 1 Ar py 9 -0.389910 1 Ar py + 11 -0.269458 1 Ar px 7 0.265033 1 Ar pz + 8 0.235517 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 5.908534D-01 + MO Center= 3.1D-14, 1.3D-15, 7.6D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.118279 1 Ar px 8 -0.977419 1 Ar px - 12 0.468440 1 Ar py 9 -0.409435 1 Ar py - 5 0.270665 1 Ar px - - Vector 13 Occ=0.000000D+00 E= 7.043173D-01 - MO Center= -1.4D-16, -7.3D-16, -7.5D-16, r^2= 1.7D+00 + 11 1.180892 1 Ar px 8 -1.032146 1 Ar px + 5 0.285820 1 Ar px 13 0.272262 1 Ar pz + 10 -0.237968 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 7.043149D-01 + MO Center= -3.7D-14, -1.7D-14, 1.8D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.967884 1 Ar s 3 -1.280565 1 Ar s - 14 -0.284837 1 Ar dxx 17 -0.284837 1 Ar dyy - 19 -0.284837 1 Ar dzz - - Vector 14 Occ=0.000000D+00 E= 1.170439D+00 - MO Center= -7.2D-17, 1.1D-16, -5.3D-17, r^2= 5.8D-01 + 14 -0.284836 1 Ar dxx 17 -0.284836 1 Ar dyy + 19 -0.284836 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.170436D+00 + MO Center= -7.4D-17, -2.9D-16, -3.7D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.611136 1 Ar dxy 18 0.474692 1 Ar dyz - 16 -0.408158 1 Ar dxz - - Vector 15 Occ=0.000000D+00 E= 1.170439D+00 - MO Center= 8.9D-17, -5.1D-17, -1.1D-16, r^2= 5.8D-01 + 19 0.893031 1 Ar dzz 17 -0.776690 1 Ar dyy + 15 -0.382638 1 Ar dxy + + Vector 15 Occ=0.000000D+00 E= 1.170436D+00 + MO Center= 2.3D-16, -6.4D-16, 1.9D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.241486 1 Ar dxz 18 -0.955270 1 Ar dyz - 15 0.622555 1 Ar dxy 19 0.223019 1 Ar dzz - 14 -0.159945 1 Ar dxx - - Vector 16 Occ=0.000000D+00 E= 1.170439D+00 - MO Center= -6.2D-17, -7.3D-17, 6.6D-17, r^2= 5.8D-01 + 15 1.519978 1 Ar dxy 17 -0.385407 1 Ar dyy + 16 -0.365337 1 Ar dxz 14 0.316490 1 Ar dxx + 18 0.222011 1 Ar dyz + + Vector 16 Occ=0.000000D+00 E= 1.170436D+00 + MO Center= 1.3D-15, 1.9D-16, -2.6D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.282362 1 Ar dyz 16 1.127677 1 Ar dxz - 19 -0.151643 1 Ar dzz - - Vector 17 Occ=0.000000D+00 E= 1.170439D+00 - MO Center= -7.0D-17, -3.2D-18, -2.5D-17, r^2= 5.8D-01 + 14 0.933219 1 Ar dxx 15 -0.616829 1 Ar dxy + 17 -0.496134 1 Ar dyy 19 -0.437085 1 Ar dzz + + Vector 17 Occ=0.000000D+00 E= 1.170436D+00 + MO Center= -7.4D-17, -3.9D-18, -3.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.953009 1 Ar dzz 14 -0.572804 1 Ar dxx - 18 0.463141 1 Ar dyz 17 -0.380206 1 Ar dyy - - Vector 18 Occ=0.000000D+00 E= 1.170439D+00 - MO Center= -2.6D-17, -1.3D-16, 4.6D-18, r^2= 5.8D-01 + 16 1.472930 1 Ar dxz 18 0.886265 1 Ar dyz + 15 0.185961 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.170436D+00 + MO Center= -6.1D-16, 1.4D-15, 6.2D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.921437 1 Ar dyy 14 -0.795509 1 Ar dxx - - Vector 19 Occ=0.000000D+00 E= 4.654958D+00 - MO Center= 9.2D-18, -1.0D-17, 1.1D-17, r^2= 6.3D-01 + 18 1.467473 1 Ar dyz 16 -0.824875 1 Ar dxz + 15 -0.358045 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.654955D+00 + MO Center= 1.6D-16, -2.7D-16, -1.5D-16, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.848457 1 Ar s 14 -2.020987 1 Ar dxx 17 -2.020987 1 Ar dyy 19 -2.020987 1 Ar dzz - 4 0.889825 1 Ar s 2 0.673969 1 Ar s + 4 0.889826 1 Ar s 2 0.673969 1 Ar s 1 -0.196384 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.186047D+02 + MO Center= 2.7D-18, 7.5D-20, -3.4D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996317 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.235585D+01 + MO Center= 1.3D-16, 7.5D-16, 5.8D-16, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.053091 1 Ar s 1 -0.313921 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.605334D+00 + MO Center= -1.8D-16, 8.3D-17, -1.6D-16, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.775027 1 Ar px 7 0.575283 1 Ar pz + 6 -0.254068 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-9.605334D+00 + MO Center= 2.9D-16, -1.1D-16, -4.8D-16, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.815320 1 Ar pz 5 -0.538195 1 Ar px + 6 0.204373 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-9.605334D+00 + MO Center= -2.9D-16, -7.8D-16, 1.1D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.943318 1 Ar py 5 0.325343 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.320331D+00 + MO Center= 1.0D-15, -3.9D-16, 5.8D-16, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.624141 1 Ar s 4 0.457050 1 Ar s + 2 0.388312 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-6.326916D-01 + MO Center= 2.4D-16, -1.0D-17, 5.7D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.735451 1 Ar py 12 0.295786 1 Ar py + 6 -0.283372 1 Ar py 10 0.275725 1 Ar pz + 8 0.232169 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-6.326916D-01 + MO Center= -1.5D-15, 3.1D-16, -7.4D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.683746 1 Ar px 9 -0.330740 1 Ar py + 10 0.306459 1 Ar pz 11 0.274991 1 Ar px + 5 -0.263450 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-6.326916D-01 + MO Center= 7.1D-16, -5.0D-16, 1.8D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.707724 1 Ar pz 8 -0.386528 1 Ar px + 13 0.284634 1 Ar pz 7 -0.272689 1 Ar pz + 11 -0.155455 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 5.908534D-01 + MO Center= 2.0D-15, 2.6D-15, -4.3D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.947670 1 Ar py 9 -0.828301 1 Ar py + 11 0.749371 1 Ar px 8 -0.654980 1 Ar px + 6 0.229372 1 Ar py 5 0.181376 1 Ar px + + Vector 11 Occ=0.000000D+00 E= 5.908534D-01 + MO Center= -3.6D-15, 2.7D-15, 8.7D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.945796 1 Ar px 8 -0.826663 1 Ar px + 12 -0.755727 1 Ar py 9 0.660535 1 Ar py + 5 0.228918 1 Ar px 6 -0.182914 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 5.908534D-01 + MO Center= -2.6D-15, -5.0D-16, -2.2D-14, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.206080 1 Ar pz 10 -1.054162 1 Ar pz + 7 0.291917 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 7.043149D-01 + MO Center= 3.1D-15, -3.4D-15, 2.2D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.967884 1 Ar s 3 -1.280565 1 Ar s + 14 -0.284836 1 Ar dxx 17 -0.284836 1 Ar dyy + 19 -0.284836 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.170436D+00 + MO Center= -2.1D-16, -1.1D-16, 1.1D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.857402 1 Ar dzz 18 0.625782 1 Ar dyz + 17 -0.560041 1 Ar dyy 15 -0.551171 1 Ar dxy + 14 -0.297362 1 Ar dxx 16 -0.173753 1 Ar dxz + + Vector 15 Occ=0.000000D+00 E= 1.170436D+00 + MO Center= 1.0D-16, 3.7D-16, 8.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.799820 1 Ar dyy 14 0.770791 1 Ar dxx + 15 0.521188 1 Ar dxy 16 0.472834 1 Ar dxz + 18 -0.188265 1 Ar dyz + + Vector 16 Occ=0.000000D+00 E= 1.170436D+00 + MO Center= 3.5D-16, 3.9D-16, -8.4D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.983016 1 Ar dxy 18 -0.954432 1 Ar dyz + 14 -0.523862 1 Ar dxx 19 0.512390 1 Ar dzz + 16 0.220283 1 Ar dxz + + Vector 17 Occ=0.000000D+00 E= 1.170436D+00 + MO Center= 1.6D-16, -1.8D-16, 8.8D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.641794 1 Ar dxz 15 -0.373326 1 Ar dxy + 18 0.211966 1 Ar dyz 14 -0.180218 1 Ar dxx + 17 0.165567 1 Ar dyy + + Vector 18 Occ=0.000000D+00 E= 1.170436D+00 + MO Center= -4.9D-16, -5.2D-16, -6.3D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.271646 1 Ar dyz 15 1.148425 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.654955D+00 + MO Center= 1.8D-16, -2.9D-16, 1.9D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.848457 1 Ar s 14 -2.020987 1 Ar dxx + 17 -2.020987 1 Ar dyy 19 -2.020987 1 Ar dzz + 4 0.889826 1 Ar s 2 0.673969 1 Ar s + 1 -0.196384 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.5s wall: 1.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 10 + overlap 1.000 1.000 0.997 0.984 0.984 1.000 0.765 0.764 0.786 0.788 + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 14 18 16 17 16 19 + overlap 0.887 0.723 1.000 0.865 0.611 0.694 0.835 0.580 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.77E-4 1.78E-4 1.80E-4 4.49E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.45E-2 2.50E-2 2.54E-2 2.54E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.16 0.17 0.17 0.17 0.17 0.17 4.30E-2 0.0 0.0 0.0 +dft:xcrho 24 38 56 4.90E-2 5.37E-2 5.60E-2 5.36E-2 5.45E-2 5.56E-2 9.93E-4 0.0 0.0 0.0 +dft:tabcd 24 38 56 3.30E-2 3.50E-2 3.80E-2 3.26E-2 3.50E-2 3.73E-2 6.66E-4 0.0 0.0 0.0 +dft:ebf 24 38 56 1.30E-2 1.50E-2 1.60E-2 1.35E-2 1.41E-2 1.48E-2 2.64E-4 0.0 0.0 0.0 +dft:excf 24 38 56 3.50E-2 3.82E-2 4.00E-2 3.74E-2 3.86E-2 4.05E-2 7.24E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 5.83E-4 5.83E-4 5.84E-4 6.49E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.08E-5 3.17E-5 3.36E-5 8.40E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 7.73E-4 7.74E-4 7.76E-4 9.70E-5 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.75E-3 4.00E-3 2.76E-3 2.76E-3 2.77E-3 6.92E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.16 0.17 0.17 0.17 0.17 0.17 4.31E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.00E-3 1.00E-3 1.71E-3 1.77E-3 1.79E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 7.25E-3 9.00E-3 9.61E-3 9.65E-3 9.66E-3 9.66E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.20 0.21 0.21 0.21 0.21 0.21 0.21 0.0 0.0 0.0 +dft:total 1 1 1 0.21 0.22 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.54D+02 + with a timing overhead of 1.02D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + csogga11 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F T F F F 1.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -15066,12 +21617,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + SOGGA11 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -15083,7 +21634,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15098,7 +21649,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15107,18 +21658,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 SOGGA11 Correlation (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -15127,194 +21672,471 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 7.4 + Time prior to 1st pass: 7.4 - Time after variat. SCF: 56.6 - Time prior to 1st pass: 56.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -528.5479666206 -5.29D+02 7.23D-03 5.20D-02 56.9 - d= 0,ls=0.0,diis 2 -528.5500574064 -2.09D-03 1.48D-03 8.01D-04 57.2 - d= 0,ls=0.0,diis 3 -528.5501108996 -5.35D-05 1.99D-04 1.46D-05 57.4 - d= 0,ls=0.0,diis 4 -528.5501126375 -1.74D-06 1.55D-05 9.55D-08 57.7 - d= 0,ls=0.0,diis 5 -528.5501126447 -7.19D-09 1.33D-06 4.03D-10 57.9 + d= 0,ls=0.0,diis 1 -528.5479666029 -5.29D+02 3.62D-03 1.30D-02 7.5 + 3.62D-03 1.30D-02 + d= 0,ls=0.0,diis 2 -528.5500573905 -2.09D-03 7.39D-04 2.00D-04 7.5 + 7.39D-04 2.00D-04 + d= 0,ls=0.0,diis 3 -528.5501108994 -5.35D-05 9.95D-05 3.65D-06 7.5 + 9.95D-05 3.65D-06 + d= 0,ls=0.0,diis 4 -528.5501126373 -1.74D-06 7.76D-06 2.39D-08 7.6 + 7.76D-06 2.39D-08 + d= 0,ls=0.0,diis 5 -528.5501126444 -7.19D-09 6.67D-07 1.01D-10 7.6 + 6.67D-07 1.01D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -528.550112644720 - One electron energy = -728.661849259727 - Coulomb energy = 232.106684319522 - Exchange-Corr. energy = -31.994947704515 + Total DFT energy = -528.550112644450 + One electron energy = -728.661849254432 + Coulomb energy = 232.106684314236 + Exchange-Corr. energy = -31.994947704254 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000107381 - Total iterative time = 1.3s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.188111D+02 - MO Center= 2.1D-18, 1.9D-18, 2.2D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.188111D+02 + MO Center= 8.9D-19, -1.1D-18, -2.2D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996563 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.238394D+01 - MO Center= 5.7D-18, 8.0D-17, -1.4D-16, r^2= 5.6D-02 + + Vector 2 Occ=1.000000D+00 E=-1.238394D+01 + MO Center= 1.8D-16, 7.6D-17, 1.8D-16, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.055167 1 Ar s 1 -0.314050 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.615867D+00 - MO Center= 4.0D-17, -3.2D-17, 1.2D-16, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-9.615867D+00 + MO Center= -7.3D-18, 4.7D-17, -1.1D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.986642 1 Ar pz 5 0.151313 1 Ar px - - Vector 4 Occ=2.000000D+00 E=-9.615867D+00 - MO Center= -5.0D-17, -1.1D-17, 1.0D-17, r^2= 4.9D-02 + 7 -0.712525 1 Ar pz 5 0.688812 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-9.615867D+00 + MO Center= -1.8D-16, -7.5D-17, -1.4D-16, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.981625 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-9.615867D+00 - MO Center= -2.9D-17, -9.0D-17, 6.1D-18, r^2= 4.9D-02 + 5 0.692488 1 Ar px 7 0.600957 1 Ar pz + 6 0.395808 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-9.615867D+00 + MO Center= 3.9D-18, 1.2D-17, -1.0D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.992074 1 Ar py - - Vector 6 Occ=2.000000D+00 E=-1.323537D+00 - MO Center= 1.4D-16, -1.4D-16, 1.0D-16, r^2= 6.5D-01 + 6 0.908564 1 Ar py 7 -0.358485 1 Ar pz + 5 -0.208210 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.323537D+00 + MO Center= 6.4D-17, 2.7D-16, -7.3D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.611842 1 Ar s 4 0.446938 1 Ar s 2 0.383713 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-6.318936D-01 - MO Center= -7.8D-17, -2.4D-17, 1.7D-17, r^2= 9.2D-01 + + Vector 7 Occ=1.000000D+00 E=-6.318936D-01 + MO Center= -3.1D-16, -9.6D-17, -7.1D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.797893 1 Ar pz 13 0.313098 1 Ar pz - 7 -0.305849 1 Ar pz 9 -0.201975 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-6.318936D-01 - MO Center= 5.9D-17, 1.7D-16, 8.7D-17, r^2= 9.2D-01 + 10 -0.546111 1 Ar pz 9 0.528426 1 Ar py + 8 0.319216 1 Ar px 13 -0.214297 1 Ar pz + 7 0.209336 1 Ar pz 12 0.207357 1 Ar py + 6 -0.202557 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-6.318936D-01 + MO Center= -6.5D-17, -2.6D-16, -3.3D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.798257 1 Ar py 12 0.313241 1 Ar py - 6 -0.305989 1 Ar py 10 0.203552 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-6.318936D-01 - MO Center= -1.7D-16, 5.8D-17, -1.0D-18, r^2= 9.2D-01 + 8 0.699236 1 Ar px 10 0.435513 1 Ar pz + 11 0.274385 1 Ar px 5 -0.268032 1 Ar px + 13 0.170898 1 Ar pz 7 -0.166941 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-6.318936D-01 + MO Center= 2.0D-16, -1.4D-16, -5.1D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.822621 1 Ar px 11 0.322801 1 Ar px - 5 -0.315328 1 Ar px - + 9 0.631957 1 Ar py 10 0.437562 1 Ar pz + 8 -0.297556 1 Ar px 12 0.247984 1 Ar py + 6 -0.242243 1 Ar py 13 0.171702 1 Ar pz + 7 -0.167727 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 5.938255D-01 - MO Center= 1.7D-16, -1.9D-17, 2.3D-17, r^2= 2.5D+00 + MO Center= 1.4D-17, 1.5D-16, -5.1D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.064287 1 Ar px 8 -0.925464 1 Ar px - 12 0.573350 1 Ar py 9 -0.498563 1 Ar py - 5 0.255131 1 Ar px - + 13 1.188998 1 Ar pz 10 -1.033907 1 Ar pz + 7 0.285027 1 Ar pz 12 -0.245676 1 Ar py + 9 0.213630 1 Ar py + Vector 11 Occ=0.000000D+00 E= 5.938255D-01 - MO Center= -7.8D-17, 6.4D-17, -1.1D-17, r^2= 2.5D+00 + MO Center= -1.1D-16, 7.1D-16, 7.8D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.059682 1 Ar py 9 -0.921459 1 Ar py - 11 -0.582697 1 Ar px 8 0.506691 1 Ar px - 6 0.254027 1 Ar py - + 12 1.178212 1 Ar py 9 -1.024528 1 Ar py + 6 0.282441 1 Ar py 13 0.246388 1 Ar pz + 10 -0.214249 1 Ar pz 11 -0.160182 1 Ar px + Vector 12 Occ=0.000000D+00 E= 5.938255D-01 - MO Center= 4.1D-18, 8.2D-17, -4.5D-16, r^2= 2.5D+00 + MO Center= 2.5D-16, 5.3D-18, 4.4D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.203890 1 Ar pz 10 -1.046856 1 Ar pz - 7 0.288597 1 Ar pz 12 -0.151303 1 Ar py - + 11 1.203501 1 Ar px 8 -1.046518 1 Ar px + 5 0.288503 1 Ar px 12 0.161272 1 Ar py + Vector 13 Occ=0.000000D+00 E= 7.328163D-01 - MO Center= -1.5D-16, -2.6D-16, 4.5D-16, r^2= 1.7D+00 + MO Center= -1.0D-16, -8.0D-16, 6.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.967762 1 Ar s 3 -1.285324 1 Ar s 14 -0.281233 1 Ar dxx 17 -0.281233 1 Ar dyy 19 -0.281233 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.161262D+00 - MO Center= -4.0D-18, 8.3D-17, 4.1D-17, r^2= 5.8D-01 + MO Center= 4.4D-17, -1.6D-16, -1.9D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.141711 1 Ar dxy 16 0.888073 1 Ar dxz - 17 -0.543538 1 Ar dyy 14 0.309134 1 Ar dxx - 19 0.234404 1 Ar dzz - + 19 0.999128 1 Ar dzz 14 -0.500672 1 Ar dxx + 17 -0.498455 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 1.161262D+00 - MO Center= -2.9D-17, 2.5D-17, -3.8D-17, r^2= 5.8D-01 + MO Center= -1.0D-16, -2.3D-16, -5.6D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.239442 1 Ar dxy 16 -1.104228 1 Ar dxz - 17 0.264429 1 Ar dyy 19 -0.206112 1 Ar dzz - + 14 0.864958 1 Ar dxx 17 -0.864976 1 Ar dyy + Vector 16 Occ=0.000000D+00 E= 1.161262D+00 - MO Center= -1.3D-16, 1.3D-17, 1.3D-16, r^2= 5.8D-01 + MO Center= -6.4D-17, -6.0D-17, 2.7D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.978132 1 Ar dxz 17 0.739923 1 Ar dyy - 18 -0.519595 1 Ar dyz 14 -0.398557 1 Ar dxx - 15 0.357139 1 Ar dxy 19 -0.341366 1 Ar dzz - + 16 1.319967 1 Ar dxz 18 1.115486 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 1.161262D+00 - MO Center= 1.9D-17, -5.9D-17, 1.7D-16, r^2= 5.8D-01 + MO Center= 3.3D-19, 4.6D-16, 6.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.446236 1 Ar dyz 19 -0.539212 1 Ar dzz - 17 0.271825 1 Ar dyy 14 0.267388 1 Ar dxx - 16 0.187793 1 Ar dxz - + 15 1.715965 1 Ar dxy 16 0.208441 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 1.161262D+00 - MO Center= -5.5D-17, 2.1D-17, 5.6D-17, r^2= 5.8D-01 + MO Center= -7.3D-17, 5.6D-17, 1.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.818958 1 Ar dxx 18 -0.780789 1 Ar dyz - 19 -0.703769 1 Ar dzz 15 -0.178509 1 Ar dxy - + 18 1.321641 1 Ar dyz 16 -1.098979 1 Ar dxz + 15 0.200118 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.622689D+00 - MO Center= 1.5D-17, -3.0D-17, -3.5D-17, r^2= 6.4D-01 + MO Center= -1.3D-17, -9.7D-18, 3.3D-18, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.848684 1 Ar s 14 -2.021357 1 Ar dxx 17 -2.021357 1 Ar dyy 19 -2.021357 1 Ar dzz 4 0.895213 1 Ar s 2 0.673353 1 Ar s 1 -0.195693 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.188111D+02 + MO Center= 4.2D-18, -6.1D-18, -6.2D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996563 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.238394D+01 + MO Center= 2.7D-17, -1.3D-16, 1.2D-16, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.055167 1 Ar s 1 -0.314050 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.615867D+00 + MO Center= -3.3D-17, -2.6D-17, -2.8D-18, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.784170 1 Ar px 7 0.519420 1 Ar pz + 6 0.335608 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-9.615867D+00 + MO Center= -2.3D-17, 3.3D-17, 1.3D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.747184 1 Ar py 5 -0.557255 1 Ar px + 7 0.358519 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-9.615867D+00 + MO Center= 2.7D-17, 1.1D-16, -1.1D-16, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.773963 1 Ar pz 6 -0.571346 1 Ar py + 5 -0.268136 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.323537D+00 + MO Center= -5.3D-17, 1.8D-16, -5.6D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.611842 1 Ar s 4 0.446938 1 Ar s + 2 0.383713 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-6.318936D-01 + MO Center= 5.4D-17, -1.5D-16, -1.1D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.714749 1 Ar py 10 0.388664 1 Ar pz + 12 0.280472 1 Ar py 6 -0.273978 1 Ar py + 13 0.152514 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-6.318936D-01 + MO Center= 2.7D-17, -1.8D-16, 1.0D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.723873 1 Ar pz 9 -0.367087 1 Ar py + 13 0.284052 1 Ar pz 7 -0.277476 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-6.318936D-01 + MO Center= 7.4D-17, -2.8D-17, 3.3D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.800813 1 Ar px 11 0.314244 1 Ar px + 5 -0.306969 1 Ar px 9 -0.183714 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 5.938255D-01 + MO Center= -1.5D-18, 9.4D-17, -4.0D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.180106 1 Ar pz 10 -1.026175 1 Ar pz + 7 0.282895 1 Ar pz 12 -0.281706 1 Ar py + 9 0.244961 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 5.938255D-01 + MO Center= -2.9D-16, 6.6D-16, 1.8D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.054810 1 Ar py 9 -0.917223 1 Ar py + 11 -0.535247 1 Ar px 8 0.465430 1 Ar px + 13 0.274652 1 Ar pz 6 0.252859 1 Ar py + 10 -0.238827 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 5.938255D-01 + MO Center= 3.4D-16, 1.7D-16, 5.1D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.088816 1 Ar px 8 -0.946792 1 Ar px + 12 0.531568 1 Ar py 9 -0.462231 1 Ar py + 5 0.261011 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 7.328163D-01 + MO Center= 1.3D-17, -9.2D-16, 2.3D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.967762 1 Ar s 3 -1.285324 1 Ar s + 14 -0.281233 1 Ar dxx 17 -0.281233 1 Ar dyy + 19 -0.281233 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.161262D+00 + MO Center= -7.6D-18, -6.2D-17, -1.8D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.999800 1 Ar dzz 14 -0.510797 1 Ar dxx + 17 -0.489003 1 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.161262D+00 + MO Center= -3.2D-17, -2.3D-17, -2.9D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.371613 1 Ar dxz 15 -0.903349 1 Ar dxy + 18 -0.529200 1 Ar dyz + + Vector 16 Occ=0.000000D+00 E= 1.161262D+00 + MO Center= -7.7D-17, -1.3D-16, 3.2D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.865428 1 Ar dyy 14 0.854644 1 Ar dxx + 15 0.193331 1 Ar dxy + + Vector 17 Occ=0.000000D+00 E= 1.161262D+00 + MO Center= -2.4D-17, -2.3D-17, -4.1D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.518356 1 Ar dyz 16 0.779885 1 Ar dxz + 15 0.293703 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.161262D+00 + MO Center= 1.2D-16, -6.0D-17, -5.6D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.435153 1 Ar dxy 16 0.711916 1 Ar dxz + 18 -0.643804 1 Ar dyz + + Vector 19 Occ=0.000000D+00 E= 4.622689D+00 + MO Center= -3.2D-18, -2.4D-18, 1.1D-18, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.848684 1 Ar s 14 -2.021357 1 Ar dxx + 17 -2.021357 1 Ar dyy 19 -2.021357 1 Ar dzz + 4 0.895213 1 Ar s 2 0.673353 1 Ar s + 1 -0.195693 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.4s wall: 1.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 8 9 7 10 + overlap 1.000 1.000 0.733 0.991 0.743 1.000 0.935 0.859 0.857 0.999 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 16 17 18 15 19 + overlap 0.947 0.947 1.000 0.998 0.988 0.898 0.888 0.793 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.36E-4 2.38E-4 2.38E-4 4.76E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.42E-2 2.50E-2 2.54E-2 2.54E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.12 0.13 0.13 0.13 0.13 0.13 2.64E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 2.50E-2 2.82E-2 3.30E-2 2.76E-2 2.82E-2 2.90E-2 4.83E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 3.60E-2 3.92E-2 4.20E-2 3.67E-2 3.88E-2 4.06E-2 6.77E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.30E-2 1.45E-2 1.60E-2 1.69E-2 1.76E-2 1.86E-2 3.10E-4 0.0 0.0 0.0 +dft:excf 35 47 60 9.00E-3 1.30E-2 2.00E-2 1.26E-2 1.32E-2 1.40E-2 2.33E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 2.50E-4 9.99E-4 7.08E-4 7.10E-4 7.11E-4 6.47E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.89E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.69E-4 9.70E-4 9.71E-4 9.71E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 3.37E-3 3.37E-3 3.37E-3 6.74E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.13 0.13 0.13 0.13 0.13 0.13 2.65E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 2.12E-3 2.19E-3 2.22E-3 2.92E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 7.50E-3 1.00E-2 9.59E-3 9.63E-3 9.64E-3 9.64E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.16 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft:total 1 1 1 0.17 0.18 0.18 0.19 0.19 0.19 0.19 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + csogga11-x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F T F F F 1.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -15332,12 +22154,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + SOGGA11-X Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -15349,7 +22171,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15364,7 +22186,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15373,18 +22195,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X Correlation (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -15393,194 +22209,476 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 7.6 + Time prior to 1st pass: 7.6 - Time after variat. SCF: 58.1 - Time prior to 1st pass: 58.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -528.3878156499 -5.28D+02 5.94D-03 5.66D-02 58.3 - d= 0,ls=0.0,diis 2 -528.3894008711 -1.59D-03 1.13D-03 5.32D-04 58.6 - d= 0,ls=0.0,diis 3 -528.3894324595 -3.16D-05 1.40D-04 8.59D-06 58.8 - d= 0,ls=0.0,diis 4 -528.3894333368 -8.77D-07 2.10D-05 1.47D-07 59.1 - d= 0,ls=0.0,diis 5 -528.3894333492 -1.24D-08 1.84D-06 7.33D-10 59.4 + d= 0,ls=0.0,diis 1 -528.3878156437 -5.28D+02 2.97D-03 1.42D-02 7.7 + 2.97D-03 1.42D-02 + d= 0,ls=0.0,diis 2 -528.3894008654 -1.59D-03 5.66D-04 1.33D-04 7.7 + 5.66D-04 1.33D-04 + d= 0,ls=0.0,diis 3 -528.3894324592 -3.16D-05 7.00D-05 2.15D-06 7.7 + 7.00D-05 2.15D-06 + d= 0,ls=0.0,diis 4 -528.3894333365 -8.77D-07 1.05D-05 3.67D-08 7.7 + 1.05D-05 3.67D-08 + d= 0,ls=0.0,diis 5 -528.3894333490 -1.24D-08 9.19D-07 1.83D-10 7.8 + 9.19D-07 1.83D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -528.389433349229 - One electron energy = -728.576740210551 - Coulomb energy = 232.014721118979 - Exchange-Corr. energy = -31.827414257657 + Total DFT energy = -528.389433348959 + One electron energy = -728.576740208446 + Coulomb energy = 232.014721117136 + Exchange-Corr. energy = -31.827414257649 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000108748 - Total iterative time = 1.3s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.187974D+02 - MO Center= -1.4D-18, -2.5D-18, -2.6D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.187974D+02 + MO Center= 1.6D-18, -8.2D-19, 2.8D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996647 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.237708D+01 - MO Center= -1.9D-18, -2.6D-17, 1.4D-16, r^2= 5.6D-02 + + Vector 2 Occ=1.000000D+00 E=-1.237708D+01 + MO Center= 1.1D-16, -1.3D-17, -2.3D-16, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.055390 1 Ar s 1 -0.313956 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.589578D+00 - MO Center= -3.2D-17, -6.6D-18, -1.3D-17, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-9.589578D+00 + MO Center= 3.9D-17, 2.3D-18, 3.7D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.833059 1 Ar px 7 0.533058 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-9.589578D+00 - MO Center= 5.9D-17, 4.0D-17, -9.5D-17, r^2= 4.9D-02 + 5 0.769140 1 Ar px 7 0.473664 1 Ar pz + 6 0.425353 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-9.589578D+00 + MO Center= 3.4D-18, 1.7D-17, 8.3D-19, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.835459 1 Ar pz 5 -0.497298 1 Ar px - 6 -0.227070 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-9.589578D+00 - MO Center= -3.0D-18, 1.7D-17, 1.3D-17, r^2= 4.9D-02 + 6 0.899859 1 Ar py 5 -0.315214 1 Ar px + 7 -0.296230 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-9.589578D+00 + MO Center= -1.0D-16, 3.6D-17, 1.7D-16, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.962589 1 Ar py 5 -0.235724 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-1.321107D+00 - MO Center= -2.0D-17, -2.8D-16, -6.3D-17, r^2= 6.6D-01 + 7 0.827495 1 Ar pz 5 -0.553103 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.321107D+00 + MO Center= 1.0D-16, 6.6D-17, 2.0D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.614197 1 Ar s 4 0.452433 1 Ar s 2 0.384455 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-6.295372D-01 - MO Center= -1.8D-17, 7.9D-17, -9.5D-18, r^2= 9.2D-01 + + Vector 7 Occ=1.000000D+00 E=-6.295372D-01 + MO Center= -9.3D-17, 7.2D-18, -1.5D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.742202 1 Ar py 8 0.346884 1 Ar px - 12 0.293726 1 Ar py 6 -0.285094 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-6.295372D-01 - MO Center= -1.0D-16, 2.6D-16, -1.1D-16, r^2= 9.2D-01 + 9 0.554195 1 Ar py 10 0.479689 1 Ar pz + 8 0.373089 1 Ar px 12 0.219322 1 Ar py + 6 -0.212877 1 Ar py 13 0.189837 1 Ar pz + 7 -0.184258 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-6.295372D-01 + MO Center= -8.3D-17, -5.7D-20, 4.2D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.745506 1 Ar px 9 -0.347066 1 Ar py - 11 0.295033 1 Ar px 5 -0.286363 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-6.295372D-01 - MO Center= -1.3D-16, -4.5D-17, 1.2D-16, r^2= 9.2D-01 + 10 0.668051 1 Ar pz 9 -0.401949 1 Ar py + 13 0.264381 1 Ar pz 8 -0.261865 1 Ar px + 7 -0.256611 1 Ar pz 12 -0.159071 1 Ar py + 6 0.154396 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-6.295372D-01 + MO Center= 1.6D-16, 8.6D-17, 1.5D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.819144 1 Ar pz 13 0.324176 1 Ar pz - 7 -0.314649 1 Ar pz - + 8 0.684588 1 Ar px 9 -0.455778 1 Ar py + 11 0.270925 1 Ar px 5 -0.262963 1 Ar px + 12 -0.180374 1 Ar py 6 0.175073 1 Ar py + Vector 10 Occ=0.000000D+00 E= 6.152148D-01 - MO Center= 2.6D-16, -8.7D-16, -4.7D-16, r^2= 2.5D+00 + MO Center= -6.8D-17, 7.5D-17, -2.3D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.050458 1 Ar py 9 -0.915052 1 Ar py - 13 0.559641 1 Ar pz 10 -0.487502 1 Ar pz - 6 0.252689 1 Ar py 11 -0.237824 1 Ar px - 8 0.207168 1 Ar px - + 12 1.173035 1 Ar py 9 -1.021829 1 Ar py + 11 -0.294817 1 Ar px 6 0.282175 1 Ar py + 8 0.256814 1 Ar px + Vector 11 Occ=0.000000D+00 E= 6.152148D-01 - MO Center= 7.7D-16, -9.3D-17, 6.3D-16, r^2= 2.5D+00 + MO Center= -2.0D-16, -5.7D-18, 2.9D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.948401 1 Ar px 8 -0.826150 1 Ar px - 13 0.736356 1 Ar pz 10 -0.641439 1 Ar pz - 5 0.228139 1 Ar px 7 0.177131 1 Ar pz - 12 -0.177582 1 Ar py 9 0.154692 1 Ar py - + 13 1.132121 1 Ar pz 10 -0.986188 1 Ar pz + 11 -0.437468 1 Ar px 8 0.381077 1 Ar px + 7 0.272333 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 6.152148D-01 - MO Center= -2.8D-16, -2.4D-16, 3.1D-16, r^2= 2.5D+00 + MO Center= 5.5D-16, 1.2D-16, 2.1D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.786003 1 Ar pz 11 0.719163 1 Ar px - 10 0.684686 1 Ar pz 8 -0.626462 1 Ar px - 12 0.581569 1 Ar py 9 -0.506604 1 Ar py - 7 -0.189074 1 Ar pz 5 0.172995 1 Ar px - + 11 1.093126 1 Ar px 8 -0.952220 1 Ar px + 13 0.425713 1 Ar pz 10 -0.370838 1 Ar pz + 12 0.311550 1 Ar py 9 -0.271390 1 Ar py + 5 0.262953 1 Ar px + Vector 13 Occ=0.000000D+00 E= 7.103039D-01 - MO Center= -8.2D-16, 1.1D-15, -5.8D-16, r^2= 1.8D+00 + MO Center= -4.1D-16, -4.7D-16, -4.8D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.970971 1 Ar s 3 -1.268524 1 Ar s 14 -0.290795 1 Ar dxx 17 -0.290795 1 Ar dyy 19 -0.290795 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.168254D+00 - MO Center= -1.5D-16, 2.2D-17, 8.7D-17, r^2= 5.8D-01 + MO Center= -1.9D-17, 1.3D-16, 1.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.622471 1 Ar dxz 15 0.589240 1 Ar dxy - + 19 0.997889 1 Ar dzz 17 -0.534972 1 Ar dyy + 14 -0.462917 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 1.168254D+00 - MO Center= -2.2D-16, 2.2D-16, -2.9D-17, r^2= 5.8D-01 + MO Center= 7.4D-17, 1.6D-16, 2.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.607134 1 Ar dxy 16 -0.562202 1 Ar dxz - 18 -0.308167 1 Ar dyz - + 14 0.855606 1 Ar dxx 17 -0.826179 1 Ar dyy + 18 -0.324798 1 Ar dyz 16 -0.182508 1 Ar dxz + 15 0.173768 1 Ar dxy + Vector 16 Occ=0.000000D+00 E= 1.168254D+00 - MO Center= 1.9D-17, 2.7D-18, 1.5D-16, r^2= 5.8D-01 + MO Center= 5.9D-17, 3.7D-17, -8.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.679961 1 Ar dyz 15 0.263545 1 Ar dxy - 16 -0.199520 1 Ar dxz - + 18 1.203986 1 Ar dyz 15 -0.888390 1 Ar dxy + 16 0.767360 1 Ar dxz 14 0.228979 1 Ar dxx + 17 -0.175818 1 Ar dyy + Vector 17 Occ=0.000000D+00 E= 1.168254D+00 - MO Center= 2.1D-18, 1.9D-16, 5.4D-17, r^2= 5.8D-01 + MO Center= 7.9D-17, -3.9D-17, 1.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.870368 1 Ar dzz 17 0.854287 1 Ar dyy - + 16 1.516351 1 Ar dxz 18 -0.811081 1 Ar dyz + 15 0.205885 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 1.168254D+00 - MO Center= 1.3D-16, 5.4D-17, -4.1D-17, r^2= 5.8D-01 + MO Center= -1.4D-16, 2.0D-16, -7.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.989588 1 Ar dxx 17 -0.515958 1 Ar dyy - 19 -0.473629 1 Ar dzz 18 0.238695 1 Ar dyz - + 15 1.462221 1 Ar dxy 18 0.884726 1 Ar dyz + 16 0.274760 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.679563D+00 - MO Center= 7.5D-18, -1.8D-17, -1.1D-17, r^2= 6.3D-01 + MO Center= -3.1D-18, -3.1D-18, 5.7D-18, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.853859 1 Ar s 14 -2.020032 1 Ar dxx 17 -2.020032 1 Ar dyy 19 -2.020032 1 Ar dzz 4 0.885340 1 Ar s 2 0.672538 1 Ar s 1 -0.195783 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.187974D+02 + MO Center= 6.3D-19, 9.7D-19, -1.5D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996647 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.237708D+01 + MO Center= 4.0D-17, -3.2D-17, 8.9D-17, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.055390 1 Ar s 1 -0.313956 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.589578D+00 + MO Center= -3.4D-17, -2.1D-17, 1.3D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.768490 1 Ar px 7 0.604399 1 Ar pz + 6 0.202443 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-9.589578D+00 + MO Center= -1.1D-17, 4.0D-17, 2.5D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.952472 1 Ar py 7 -0.299012 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-9.589578D+00 + MO Center= 2.5D-17, -2.9D-17, -6.4D-19, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.736310 1 Ar pz 5 -0.637208 1 Ar px + 6 0.220619 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-1.321107D+00 + MO Center= -1.1D-16, 8.0D-17, -3.0D-17, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.614197 1 Ar s 4 0.452433 1 Ar s + 2 0.384455 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-6.295372D-01 + MO Center= 1.2D-17, -7.1D-17, -3.3D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.713538 1 Ar py 10 -0.383974 1 Ar pz + 12 0.282382 1 Ar py 6 -0.274084 1 Ar py + 13 -0.151958 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-6.295372D-01 + MO Center= -1.1D-17, -6.1D-17, -1.1D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.712652 1 Ar pz 9 0.400941 1 Ar py + 13 0.282032 1 Ar pz 7 -0.273743 1 Ar pz + 12 0.158672 1 Ar py 6 -0.154009 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-6.295372D-01 + MO Center= -3.3D-17, 2.0D-16, -6.1D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.805463 1 Ar px 11 0.318761 1 Ar px + 5 -0.309394 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 6.152148D-01 + MO Center= -9.1D-17, -3.2D-16, -6.5D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.169396 1 Ar py 9 -1.018659 1 Ar py + 11 -0.282963 1 Ar px 6 0.281299 1 Ar py + 8 0.246489 1 Ar px 13 -0.160203 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 6.152148D-01 + MO Center= -2.1D-16, -2.7D-17, 2.7D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.979322 1 Ar pz 10 -0.853086 1 Ar pz + 11 -0.715975 1 Ar px 8 0.623685 1 Ar px + 7 0.235577 1 Ar pz 5 -0.172229 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 6.152148D-01 + MO Center= 3.2D-16, 1.2D-16, 2.4D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.938366 1 Ar px 8 -0.817409 1 Ar px + 13 0.698916 1 Ar pz 10 -0.608824 1 Ar pz + 12 0.322809 1 Ar py 9 -0.281198 1 Ar py + 5 0.225725 1 Ar px 7 0.168125 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 7.103039D-01 + MO Center= -1.4D-16, -2.8D-17, -6.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.970971 1 Ar s 3 -1.268524 1 Ar s + 14 -0.290795 1 Ar dxx 17 -0.290795 1 Ar dyy + 19 -0.290795 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.168254D+00 + MO Center= 5.0D-18, 7.0D-17, 8.8D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.960272 1 Ar dyy 19 -0.719481 1 Ar dzz + 14 -0.240791 1 Ar dxx + + Vector 15 Occ=0.000000D+00 E= 1.168254D+00 + MO Center= -2.7D-17, 1.3D-17, -6.0D-19, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.964075 1 Ar dxx 19 -0.691101 1 Ar dzz + 17 -0.272973 1 Ar dyy 16 0.159888 1 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 1.168254D+00 + MO Center= -1.8D-17, 1.2D-18, 4.2D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.222123 1 Ar dxy 16 -0.971598 1 Ar dxz + 18 -0.748289 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.168254D+00 + MO Center= -5.8D-18, 4.2D-17, 3.1D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.378561 1 Ar dxz 15 1.030448 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.168254D+00 + MO Center= 1.9D-17, -1.3D-17, 7.0D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.554839 1 Ar dyz 15 0.663085 1 Ar dxy + 16 -0.360250 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.679563D+00 + MO Center= -1.8D-17, -1.9D-17, 1.7D-17, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.853859 1 Ar s 14 -2.020032 1 Ar dxx + 17 -2.020032 1 Ar dyy 19 -2.020032 1 Ar dzz + 4 0.885340 1 Ar s 2 0.672538 1 Ar s + 1 -0.195783 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.4s wall: 1.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 7 9 10 + overlap 1.000 1.000 0.967 0.954 0.982 1.000 0.883 0.749 0.762 0.999 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.966 0.966 1.000 0.747 0.717 0.911 0.797 0.751 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.25E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.60E-2 2.53E-2 2.53E-2 2.53E-2 2.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.12 0.13 0.13 0.13 0.13 0.13 2.62E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 2.40E-2 2.80E-2 3.10E-2 2.70E-2 2.84E-2 2.97E-2 4.95E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 3.90E-2 4.07E-2 4.30E-2 3.73E-2 3.89E-2 4.07E-2 6.79E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.50E-2 1.62E-2 1.80E-2 1.69E-2 1.75E-2 1.80E-2 3.00E-4 0.0 0.0 0.0 +dft:excf 35 47 60 1.10E-2 1.22E-2 1.30E-2 1.29E-2 1.32E-2 1.36E-2 2.26E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 7.08E-4 7.09E-4 7.12E-4 6.47E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 3.94E-5 4.22E-5 8.44E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.66E-4 9.67E-4 9.69E-4 9.69E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 3.39E-3 3.40E-3 3.40E-3 6.80E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.13 0.13 0.13 0.13 0.13 0.13 2.64E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 0.0 0.0 2.14E-3 2.21E-3 2.23E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 8.25E-3 1.00E-2 9.72E-3 9.76E-3 9.77E-3 9.77E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.17 0.18 0.18 0.19 0.19 0.19 0.19 0.0 0.0 0.0 +dft:total 1 1 1 0.17 0.19 0.19 0.20 0.20 0.20 0.20 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -15598,12 +22696,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + TPSS03 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -15615,7 +22713,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15630,7 +22728,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15639,18 +22737,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 TPSS Correlation (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -15659,196 +22751,475 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 7.8 + Time prior to 1st pass: 7.8 - Time after variat. SCF: 59.5 - Time prior to 1st pass: 59.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4310051488 -5.27D+02 3.62D-03 5.57D-03 59.8 - d= 0,ls=0.0,diis 2 -527.4314817557 -4.77D-04 7.86D-04 2.49D-04 60.1 - d= 0,ls=0.0,diis 3 -527.4315001374 -1.84D-05 8.57D-05 2.49D-06 60.3 - d= 0,ls=0.0,diis 4 -527.4315004593 -3.22D-07 1.06D-05 2.86D-08 60.6 - d= 0,ls=0.0,diis 5 -527.4315004626 -3.30D-09 6.59D-07 1.03D-10 60.9 + d= 0,ls=0.0,diis 1 -527.4310051484 -5.27D+02 1.81D-03 1.39D-03 7.8 + 1.81D-03 1.39D-03 + d= 0,ls=0.0,diis 2 -527.4314817553 -4.77D-04 3.93D-04 6.23D-05 7.9 + 3.93D-04 6.23D-05 + d= 0,ls=0.0,diis 3 -527.4315001371 -1.84D-05 4.29D-05 6.22D-07 7.9 + 4.29D-05 6.22D-07 + d= 0,ls=0.0,diis 4 -527.4315004590 -3.22D-07 5.29D-06 7.14D-09 8.0 + 5.29D-06 7.14D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.431500462596 - One electron energy = -728.407787864098 - Coulomb energy = 231.824500798108 - Exchange-Corr. energy = -30.848213396606 + Total DFT energy = -527.431500459025 + One electron energy = -728.407982542190 + Coulomb energy = 231.824710600933 + Exchange-Corr. energy = -30.848228517768 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 18.000000111411 + Numeric. integr. density = 18.000000111416 - Total iterative time = 1.4s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.186001D+02 - MO Center= 4.6D-18, 4.3D-18, 1.2D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.186001D+02 + MO Center= 2.2D-18, 2.0D-18, -2.4D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996314 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.235426D+01 - MO Center= 3.7D-17, -7.4D-17, 5.4D-17, r^2= 5.6D-02 + + Vector 2 Occ=1.000000D+00 E=-1.235426D+01 + MO Center= -4.5D-17, 6.1D-16, 1.7D-16, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.053061 1 Ar s 1 -0.313918 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.604810D+00 - MO Center= -3.1D-17, -1.7D-17, -1.8D-17, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-9.604815D+00 + MO Center= -7.9D-17, -3.2D-17, -1.1D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.705858 1 Ar py 5 0.702311 1 Ar px - - Vector 4 Occ=2.000000D+00 E=-9.604810D+00 - MO Center= 2.2D-18, 2.3D-18, -7.5D-17, r^2= 4.9D-02 + 5 0.969330 1 Ar px 6 0.227970 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-9.604815D+00 + MO Center= 7.1D-17, -1.4D-16, -3.6D-16, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.878389 1 Ar pz 6 -0.374391 1 Ar py - 5 0.290578 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-9.604810D+00 - MO Center= -2.7D-17, 2.1D-17, 5.7D-17, r^2= 4.9D-02 + 7 0.936573 1 Ar pz 6 0.315408 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-9.604815D+00 + MO Center= 8.7D-17, -4.1D-16, 1.9D-16, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.646912 1 Ar px 6 -0.598137 1 Ar py - 7 -0.468944 1 Ar pz - - Vector 6 Occ=2.000000D+00 E=-1.319256D+00 - MO Center= -1.5D-18, 4.6D-17, -3.5D-17, r^2= 6.6D-01 + 6 0.919086 1 Ar py 7 -0.338233 1 Ar pz + 5 -0.192485 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.319260D+00 + MO Center= -1.8D-15, -1.9D-16, 1.1D-15, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.624518 1 Ar s 4 0.456793 1 Ar s + 3 0.624522 1 Ar s 4 0.456789 1 Ar s 2 0.388362 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-6.321891D-01 - MO Center= -1.7D-17, -4.4D-17, 4.3D-17, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-6.321908D-01 + MO Center= 3.3D-16, 1.2D-15, -1.3D-15, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.631755 1 Ar py 8 0.508309 1 Ar px - 12 0.254136 1 Ar py 6 -0.243416 1 Ar py - 11 0.204477 1 Ar px 5 -0.195852 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-6.321891D-01 - MO Center= 1.8D-16, 1.3D-16, -9.8D-17, r^2= 9.3D-01 + 9 0.718120 1 Ar py 10 -0.388698 1 Ar pz + 12 0.288878 1 Ar py 6 -0.276692 1 Ar py + 13 -0.156362 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-6.321908D-01 + MO Center= 1.1D-15, 1.3D-16, 1.2D-15, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.807043 1 Ar pz 13 0.324649 1 Ar pz - 7 -0.310954 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-6.321891D-01 - MO Center= 1.4D-16, -1.1D-16, -9.5D-17, r^2= 9.3D-01 + 10 0.571687 1 Ar pz 8 0.523882 1 Ar px + 9 0.263554 1 Ar py 13 0.229973 1 Ar pz + 7 -0.220272 1 Ar pz 11 0.210742 1 Ar px + 5 -0.201852 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-6.321908D-01 + MO Center= 1.5D-15, -4.3D-16, -1.0D-15, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.642076 1 Ar px 9 -0.502299 1 Ar py - 11 0.258288 1 Ar px 5 -0.247392 1 Ar px - 12 -0.202060 1 Ar py 6 0.193536 1 Ar py - - Vector 10 Occ=0.000000D+00 E= 5.901028D-01 - MO Center= -7.3D-17, 4.9D-17, -7.4D-18, r^2= 2.5D+00 + 8 0.626363 1 Ar px 10 -0.439120 1 Ar pz + 9 -0.292543 1 Ar py 11 0.251967 1 Ar px + 5 -0.241338 1 Ar px 13 -0.176645 1 Ar pz + 7 0.169193 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 5.901014D-01 + MO Center= -1.2D-15, 1.3D-15, 9.6D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.092846 1 Ar px 8 -0.955234 1 Ar px - 12 -0.496659 1 Ar py 9 0.434119 1 Ar py - 5 0.264528 1 Ar px 13 0.172164 1 Ar pz - 10 -0.150485 1 Ar pz - - Vector 11 Occ=0.000000D+00 E= 5.901028D-01 - MO Center= 3.2D-17, 2.8D-16, 5.0D-16, r^2= 2.5D+00 + 13 1.189473 1 Ar pz 10 -1.039694 1 Ar pz + 7 0.287917 1 Ar pz 12 0.175481 1 Ar py + 11 -0.158058 1 Ar px 9 -0.153384 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 5.901014D-01 + MO Center= 9.3D-15, 7.7D-15, 1.7D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.071959 1 Ar pz 10 -0.936977 1 Ar pz - 12 0.560496 1 Ar py 9 -0.489918 1 Ar py - 7 0.259472 1 Ar pz - - Vector 12 Occ=0.000000D+00 E= 5.901028D-01 - MO Center= -6.3D-17, -1.1D-16, -1.4D-17, r^2= 2.5D+00 + 11 0.933465 1 Ar px 8 -0.815922 1 Ar px + 12 0.774060 1 Ar py 9 -0.676590 1 Ar py + 5 0.225949 1 Ar px 6 0.187364 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 5.901014D-01 + MO Center= -4.8D-15, 5.3D-15, -1.4D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.953833 1 Ar py 9 -0.833726 1 Ar py - 13 -0.540264 1 Ar pz 11 0.518594 1 Ar px - 10 0.472234 1 Ar pz 8 -0.453292 1 Ar px - 6 0.230879 1 Ar py - - Vector 13 Occ=0.000000D+00 E= 7.027185D-01 - MO Center= 1.0D-16, -2.1D-16, -5.6D-16, r^2= 1.7D+00 + 12 0.916875 1 Ar py 9 -0.801422 1 Ar py + 11 -0.757815 1 Ar px 8 0.662391 1 Ar px + 13 -0.235964 1 Ar pz 6 0.221933 1 Ar py + 10 0.206251 1 Ar pz 5 -0.183432 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 7.027159D-01 + MO Center= -5.6D-15, -1.6D-14, -9.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.967989 1 Ar s 3 -1.280320 1 Ar s 14 -0.284913 1 Ar dxx 17 -0.284913 1 Ar dyy 19 -0.284913 1 Ar dzz - - Vector 14 Occ=0.000000D+00 E= 1.169205D+00 - MO Center= 3.0D-17, -4.3D-17, -7.4D-17, r^2= 5.8D-01 + + Vector 14 Occ=0.000000D+00 E= 1.169202D+00 + MO Center= 4.5D-16, 3.3D-16, 4.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.997008 1 Ar dzz 14 -0.549877 1 Ar dxx - 17 -0.447131 1 Ar dyy - - Vector 15 Occ=0.000000D+00 E= 1.169205D+00 - MO Center= 1.3D-16, -1.0D-16, 5.3D-18, r^2= 5.8D-01 + 14 0.957734 1 Ar dxx 17 -0.700036 1 Ar dyy + 19 -0.257698 1 Ar dzz 16 0.150114 1 Ar dxz + + Vector 15 Occ=0.000000D+00 E= 1.169202D+00 + MO Center= 1.1D-16, 5.2D-16, 2.2D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.687286 1 Ar dxy 16 -0.335641 1 Ar dxz - - Vector 16 Occ=0.000000D+00 E= 1.169205D+00 - MO Center= -1.2D-16, 3.0D-17, 8.4D-17, r^2= 5.8D-01 + 19 0.964663 1 Ar dzz 17 -0.706770 1 Ar dyy + 14 -0.257893 1 Ar dxx + + Vector 16 Occ=0.000000D+00 E= 1.169202D+00 + MO Center= 4.9D-17, 4.9D-17, -2.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.690461 1 Ar dxz 15 0.346853 1 Ar dxy - - Vector 17 Occ=0.000000D+00 E= 1.169205D+00 - MO Center= 2.7D-17, -5.4D-17, 8.4D-18, r^2= 5.8D-01 + 16 1.213920 1 Ar dxz 18 -1.163100 1 Ar dyz + 15 -0.412913 1 Ar dxy + + Vector 17 Occ=0.000000D+00 E= 1.169202D+00 + MO Center= -2.3D-16, -2.3D-16, 2.0D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.807277 1 Ar dyy 14 0.756612 1 Ar dxx - 18 0.719109 1 Ar dyz 16 0.150948 1 Ar dxz - - Vector 18 Occ=0.000000D+00 E= 1.169205D+00 - MO Center= -5.6D-17, -1.9D-16, -5.0D-18, r^2= 5.8D-01 + 18 1.251403 1 Ar dyz 16 0.964992 1 Ar dxz + 15 -0.696279 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.169202D+00 + MO Center= 6.3D-16, 1.1D-16, 8.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.571517 1 Ar dyz 17 0.363667 1 Ar dyy - 14 -0.346053 1 Ar dxx 15 0.157303 1 Ar dxy - - Vector 19 Occ=0.000000D+00 E= 4.652149D+00 - MO Center= -7.5D-18, 5.0D-18, 4.3D-18, r^2= 6.3D-01 + 15 1.525923 1 Ar dxy 16 0.756100 1 Ar dxz + 18 0.248174 1 Ar dyz + + Vector 19 Occ=0.000000D+00 E= 4.652145D+00 + MO Center= 4.1D-17, 4.2D-17, 5.9D-17, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.848479 1 Ar s 14 -2.020977 1 Ar dxx 17 -2.020977 1 Ar dyy 19 -2.020977 1 Ar dzz - 4 0.889727 1 Ar s 2 0.673986 1 Ar s + 4 0.889728 1 Ar s 2 0.673985 1 Ar s 1 -0.196397 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.186001D+02 + MO Center= -4.4D-19, 1.3D-19, 2.0D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996314 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.235426D+01 + MO Center= -3.2D-16, 3.5D-16, -3.2D-16, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.053061 1 Ar s 1 -0.313918 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.604815D+00 + MO Center= -3.5D-17, 1.9D-17, 6.3D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.750817 1 Ar pz 5 -0.645814 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-9.604815D+00 + MO Center= -1.7D-17, -3.6D-18, -1.4D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.755290 1 Ar py 7 0.492663 1 Ar pz + 5 0.427776 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-9.604815D+00 + MO Center= 3.4D-16, -3.4D-16, 2.4D-16, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.640578 1 Ar py 5 0.629368 1 Ar px + 7 0.435578 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.319260D+00 + MO Center= -1.3D-15, -1.0D-15, 5.9D-16, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.624522 1 Ar s 4 0.456789 1 Ar s + 2 0.388362 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-6.321908D-01 + MO Center= 2.0D-16, 8.9D-16, -8.0D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.734497 1 Ar py 10 -0.329236 1 Ar pz + 12 0.295466 1 Ar py 6 -0.283002 1 Ar py + 8 0.151182 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-6.321908D-01 + MO Center= 1.8D-15, -6.0D-16, -1.5D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.763415 1 Ar px 11 0.307099 1 Ar px + 5 -0.294145 1 Ar px 9 -0.237017 1 Ar py + 10 -0.178211 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-6.321908D-01 + MO Center= -5.3D-16, -2.7D-16, 2.9D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.728411 1 Ar pz 13 0.293018 1 Ar pz + 7 -0.280658 1 Ar pz 9 0.273999 1 Ar py + 8 0.255108 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 5.901014D-01 + MO Center= 4.5D-15, 4.6D-16, -1.4D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.153609 1 Ar px 8 -1.008346 1 Ar px + 13 -0.350045 1 Ar pz 10 0.305967 1 Ar pz + 5 0.279236 1 Ar px + + Vector 11 Occ=0.000000D+00 E= 5.901014D-01 + MO Center= 3.2D-15, -3.3D-15, 9.2D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.075004 1 Ar pz 10 -0.939639 1 Ar pz + 12 -0.418567 1 Ar py 11 0.373885 1 Ar px + 9 0.365861 1 Ar py 8 -0.326805 1 Ar px + 7 0.260209 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 5.901014D-01 + MO Center= -1.1D-16, -1.0D-14, -3.8D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.130552 1 Ar py 9 -0.988192 1 Ar py + 13 0.438699 1 Ar pz 10 -0.383458 1 Ar pz + 6 0.273654 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 7.027159D-01 + MO Center= -7.9D-15, 1.4D-14, -3.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.967989 1 Ar s 3 -1.280320 1 Ar s + 14 -0.284913 1 Ar dxx 17 -0.284913 1 Ar dyy + 19 -0.284913 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.169202D+00 + MO Center= 1.4D-16, -3.9D-17, -8.2D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.918510 1 Ar dxx 17 -0.775968 1 Ar dyy + 18 -0.224322 1 Ar dyz + + Vector 15 Occ=0.000000D+00 E= 1.169202D+00 + MO Center= -1.1D-16, 1.2D-16, -6.0D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.963190 1 Ar dzz 17 -0.613642 1 Ar dyy + 14 -0.349548 1 Ar dxx 16 -0.254398 1 Ar dxz + 15 0.217137 1 Ar dxy 18 0.187575 1 Ar dyz + + Vector 16 Occ=0.000000D+00 E= 1.169202D+00 + MO Center= 1.7D-16, -3.2D-18, 7.3D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.612777 1 Ar dxz 15 -0.547128 1 Ar dxy + 19 0.175683 1 Ar dzz + + Vector 17 Occ=0.000000D+00 E= 1.169202D+00 + MO Center= 3.2D-16, -1.1D-16, 5.2D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.339017 1 Ar dyz 15 1.019263 1 Ar dxy + 16 0.324288 1 Ar dxz + + Vector 18 Occ=0.000000D+00 E= 1.169202D+00 + MO Center= -1.5D-16, -8.3D-17, 3.0D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.265726 1 Ar dxy 18 -1.055989 1 Ar dyz + 16 0.473436 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.652145D+00 + MO Center= 6.6D-17, 1.9D-17, 3.3D-17, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.848479 1 Ar s 14 -2.020977 1 Ar dxx + 17 -2.020977 1 Ar dyy 19 -2.020977 1 Ar dzz + 4 0.889728 1 Ar s 2 0.673985 1 Ar s + 1 -0.196397 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.5s wall: 1.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 9 8 11 + overlap 1.000 1.000 0.623 0.757 0.861 1.000 0.991 0.928 0.933 0.779 + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 14 15 16 16 17 19 + overlap 0.799 0.632 1.000 0.972 0.965 0.691 0.686 0.706 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.81E-4 1.83E-4 1.84E-4 4.60E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.20E-2 2.42E-2 2.60E-2 2.57E-2 2.58E-2 2.58E-2 2.58E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.17 0.17 0.17 0.18 0.18 0.18 4.43E-2 0.0 0.0 0.0 +dft:xcrho 32 38 44 5.50E-2 5.75E-2 6.00E-2 5.19E-2 5.46E-2 5.68E-2 1.29E-3 0.0 0.0 0.0 +dft:tabcd 32 38 44 3.10E-2 3.40E-2 3.70E-2 3.41E-2 3.51E-2 3.67E-2 8.33E-4 0.0 0.0 0.0 +dft:ebf 32 38 44 1.10E-2 1.42E-2 1.60E-2 1.38E-2 1.41E-2 1.48E-2 3.36E-4 0.0 0.0 0.0 +dft:excf 32 38 44 3.80E-2 4.15E-2 4.40E-2 4.14E-2 4.30E-2 4.49E-2 1.02E-3 0.0 0.0 0.0 +dft:diag 9 9 9 1.00E-3 1.75E-3 2.00E-3 6.61E-4 6.62E-4 6.63E-4 7.36E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.88E-5 3.09E-5 3.41E-5 8.52E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 7.76E-4 7.78E-4 7.79E-4 9.74E-5 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.00E-3 3.00E-3 2.75E-3 2.75E-3 2.75E-3 6.88E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.17 0.17 0.17 0.18 0.18 0.18 4.44E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 2.00E-3 2.00E-3 2.00E-3 1.72E-3 1.77E-3 1.79E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 6.50E-3 1.00E-2 9.72E-3 9.76E-3 9.77E-3 9.77E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.20 0.21 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 +dft:total 1 1 1 0.21 0.22 0.22 0.23 0.23 0.23 0.23 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.54D+02 + with a timing overhead of 1.27D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm05 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F T F F F 1.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -15866,12 +23237,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M05 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -15883,7 +23254,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15898,7 +23269,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15907,18 +23278,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M05 Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -15927,198 +23292,473 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 8.0 + Time prior to 1st pass: 8.0 - Time after variat. SCF: 61.0 - Time prior to 1st pass: 61.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.5087911508 -5.28D+02 5.07D-03 1.65D-02 61.3 - d= 0,ls=0.0,diis 2 -527.5097667605 -9.76D-04 1.02D-03 3.90D-04 61.5 - d= 0,ls=0.0,diis 3 -527.5097943662 -2.76D-05 1.25D-04 5.89D-06 61.8 - d= 0,ls=0.0,diis 4 -527.5097950875 -7.21D-07 1.45D-05 5.69D-08 62.1 - d= 0,ls=0.0,diis 5 -527.5097950935 -6.04D-09 6.03D-07 7.65D-11 62.3 + d= 0,ls=0.0,diis 1 -527.5087911496 -5.28D+02 2.54D-03 4.11D-03 8.1 + 2.54D-03 4.11D-03 + d= 0,ls=0.0,diis 2 -527.5097667595 -9.76D-04 5.08D-04 9.76D-05 8.1 + 5.08D-04 9.76D-05 + d= 0,ls=0.0,diis 3 -527.5097943660 -2.76D-05 6.27D-05 1.47D-06 8.1 + 6.27D-05 1.47D-06 + d= 0,ls=0.0,diis 4 -527.5097950872 -7.21D-07 7.27D-06 1.42D-08 8.2 + 7.27D-06 1.42D-08 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.509795093507 - One electron energy = -728.500025705327 - Coulomb energy = 231.927002092302 - Exchange-Corr. energy = -30.936771480482 + Total DFT energy = -527.509795087198 + One electron energy = -728.500446585172 + Coulomb energy = 231.927457382691 + Exchange-Corr. energy = -30.936805884717 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 18.000000109900 + Numeric. integr. density = 18.000000109903 - Total iterative time = 1.3s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.186143D+02 - MO Center= 3.3D-18, 3.3D-18, 6.5D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.186143D+02 + MO Center= -1.9D-18, 1.2D-18, -5.5D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996347 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.236657D+01 - MO Center= -1.9D-16, -1.7D-16, -2.3D-16, r^2= 5.6D-02 + + Vector 2 Occ=1.000000D+00 E=-1.236657D+01 + MO Center= 2.7D-17, 1.6D-17, 3.1D-16, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.053904 1 Ar s 1 -0.314124 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.606888D+00 - MO Center= 2.1D-16, 1.0D-16, 3.1D-17, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-9.606885D+00 + MO Center= -3.9D-17, -3.3D-17, -2.4D-16, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.920099 1 Ar px 6 0.327789 1 Ar py - 7 0.206459 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-9.606888D+00 - MO Center= -5.3D-17, 4.2D-17, 1.2D-16, r^2= 4.9D-02 + 7 0.913850 1 Ar pz 6 0.309855 1 Ar py + 5 0.255969 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-9.606885D+00 + MO Center= 8.9D-17, 5.2D-17, -2.8D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.920471 1 Ar pz 5 -0.295356 1 Ar px - 6 0.249299 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-9.606888D+00 - MO Center= 2.9D-17, 2.9D-19, -1.7D-17, r^2= 4.9D-02 + 5 0.786389 1 Ar px 6 0.480935 1 Ar py + 7 -0.383336 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-9.606885D+00 + MO Center= -1.2D-17, 5.1D-17, -2.1D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.909426 1 Ar py 7 -0.326742 1 Ar pz - 5 -0.250670 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-1.322258D+00 - MO Center= 3.4D-16, 2.2D-16, 1.3D-16, r^2= 6.6D-01 + 6 0.818134 1 Ar py 5 -0.559217 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.322258D+00 + MO Center= 9.4D-17, -1.1D-16, -3.1D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.617873 1 Ar s 4 0.452212 1 Ar s + 3 0.617875 1 Ar s 4 0.452209 1 Ar s 2 0.386138 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-6.315925D-01 - MO Center= -2.2D-16, -5.5D-17, 2.2D-17, r^2= 9.2D-01 + + Vector 7 Occ=1.000000D+00 E=-6.315907D-01 + MO Center= 2.0D-17, -4.2D-17, 1.1D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.746795 1 Ar pz 13 0.297657 1 Ar pz - 7 -0.287168 1 Ar pz 9 -0.263505 1 Ar py - 8 -0.216370 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-6.315925D-01 - MO Center= 1.2D-16, -4.7D-17, 2.2D-16, r^2= 9.2D-01 + 9 0.671145 1 Ar py 10 -0.441679 1 Ar pz + 12 0.267505 1 Ar py 6 -0.258078 1 Ar py + 13 -0.176044 1 Ar pz 7 0.169840 1 Ar pz + 8 -0.168632 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-6.315907D-01 + MO Center= -9.1D-17, -8.6D-18, 2.5D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.619908 1 Ar px 9 -0.538110 1 Ar py - 11 0.247082 1 Ar px 5 -0.238376 1 Ar px - 12 -0.214479 1 Ar py 6 0.206921 1 Ar py - - Vector 9 Occ=2.000000D+00 E=-6.315925D-01 - MO Center= -2.5D-16, -2.0D-16, -5.0D-17, r^2= 9.2D-01 + 8 0.739533 1 Ar px 9 0.306048 1 Ar py + 11 0.294763 1 Ar px 5 -0.284375 1 Ar px + 10 0.182698 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-6.315907D-01 + MO Center= -1.3D-16, 9.8D-17, 1.2D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.561210 1 Ar py 8 0.492800 1 Ar px - 10 0.340801 1 Ar pz 12 0.223686 1 Ar py - 6 -0.215804 1 Ar py 11 0.196419 1 Ar px - 5 -0.189498 1 Ar px - - Vector 10 Occ=0.000000D+00 E= 5.971307D-01 - MO Center= -1.1D-17, 3.4D-17, -3.3D-18, r^2= 2.5D+00 + 10 0.667453 1 Ar pz 9 0.360349 1 Ar py + 8 -0.314018 1 Ar px 13 0.266033 1 Ar pz + 7 -0.256658 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 5.971311D-01 + MO Center= 1.0D-16, -6.1D-16, 9.7D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.189738 1 Ar py 9 -1.037921 1 Ar py - 6 0.286901 1 Ar py 13 -0.234551 1 Ar pz - 10 0.204621 1 Ar pz - - Vector 11 Occ=0.000000D+00 E= 5.971307D-01 - MO Center= -2.1D-16, 4.6D-17, 7.6D-17, r^2= 2.5D+00 + 12 1.140367 1 Ar py 9 -0.994851 1 Ar py + 13 -0.344771 1 Ar pz 10 0.300777 1 Ar pz + 6 0.274995 1 Ar py 11 -0.229758 1 Ar px + 8 0.200440 1 Ar px + + Vector 11 Occ=0.000000D+00 E= 5.971311D-01 + MO Center= 4.9D-16, 1.4D-16, 9.1D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.201968 1 Ar px 8 -1.048591 1 Ar px - 5 0.289850 1 Ar px - - Vector 12 Occ=0.000000D+00 E= 5.971307D-01 - MO Center= -1.8D-17, 8.6D-18, -2.5D-17, r^2= 2.5D+00 + 11 1.137222 1 Ar px 8 -0.992107 1 Ar px + 12 0.314566 1 Ar py 13 0.282608 1 Ar pz + 5 0.274237 1 Ar px 9 -0.274426 1 Ar py + 10 -0.246546 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 5.971311D-01 + MO Center= -1.0D-16, -1.4D-18, 2.3D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.180938 1 Ar pz 10 -1.030244 1 Ar pz - 7 0.284779 1 Ar pz 12 0.227414 1 Ar py - 9 -0.198395 1 Ar py 11 0.160507 1 Ar px - - Vector 13 Occ=0.000000D+00 E= 7.101120D-01 - MO Center= 1.8D-16, -4.2D-17, 8.9D-17, r^2= 1.8D+00 + 13 1.128432 1 Ar pz 10 -0.984438 1 Ar pz + 11 -0.355008 1 Ar px 8 0.309707 1 Ar px + 7 0.272117 1 Ar pz 12 0.269637 1 Ar py + 9 -0.235230 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 7.101117D-01 + MO Center= -5.3D-16, 4.6D-16, -4.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.971927 1 Ar s 3 -1.265020 1 Ar s + 4 1.971928 1 Ar s 3 -1.265018 1 Ar s 14 -0.292477 1 Ar dxx 17 -0.292477 1 Ar dyy 19 -0.292477 1 Ar dzz - - Vector 14 Occ=0.000000D+00 E= 1.170450D+00 - MO Center= 4.3D-17, -1.7D-17, 1.8D-17, r^2= 5.8D-01 + + Vector 14 Occ=0.000000D+00 E= 1.170452D+00 + MO Center= 3.4D-17, -9.2D-17, -8.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.549113 1 Ar dxy 18 0.755935 1 Ar dyz - - Vector 15 Occ=0.000000D+00 E= 1.170450D+00 - MO Center= 2.2D-17, 1.5D-16, -1.1D-16, r^2= 5.8D-01 + 17 0.972074 1 Ar dyy 19 -0.687358 1 Ar dzz + 14 -0.284715 1 Ar dxx + + Vector 15 Occ=0.000000D+00 E= 1.170452D+00 + MO Center= -1.7D-16, -3.0D-17, 2.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.544476 1 Ar dyz 15 -0.724291 1 Ar dxy - 16 -0.234271 1 Ar dxz - - Vector 16 Occ=0.000000D+00 E= 1.170450D+00 - MO Center= -1.0D-16, 6.0D-18, -5.9D-17, r^2= 5.8D-01 + 14 0.950504 1 Ar dxx 19 -0.716268 1 Ar dzz + 17 -0.234237 1 Ar dyy 16 -0.217090 1 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 1.170452D+00 + MO Center= 1.1D-16, -6.6D-18, 4.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.701756 1 Ar dxz 15 -0.211668 1 Ar dxy - 18 0.178537 1 Ar dyz - - Vector 17 Occ=0.000000D+00 E= 1.170450D+00 - MO Center= 2.4D-17, -1.1D-18, 3.2D-17, r^2= 5.8D-01 + 16 1.699911 1 Ar dxz 18 -0.186723 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.170452D+00 + MO Center= -1.7D-17, 9.8D-17, 2.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.944559 1 Ar dxx 19 -0.720824 1 Ar dzz - 17 -0.223735 1 Ar dyy 16 0.195717 1 Ar dxz - 15 0.168256 1 Ar dxy - - Vector 18 Occ=0.000000D+00 E= 1.170450D+00 - MO Center= 2.5D-17, 3.4D-17, -3.9D-17, r^2= 5.8D-01 + 18 1.390516 1 Ar dyz 15 -1.001336 1 Ar dxy + 16 0.245976 1 Ar dxz + + Vector 18 Occ=0.000000D+00 E= 1.170452D+00 + MO Center= 1.2D-16, 2.8D-17, 9.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.973935 1 Ar dyy 19 -0.680354 1 Ar dzz - 14 -0.293581 1 Ar dxx - - Vector 19 Occ=0.000000D+00 E= 4.672750D+00 - MO Center= -1.9D-18, -3.5D-18, -9.8D-18, r^2= 6.3D-01 + 15 1.405543 1 Ar dxy 18 1.010686 1 Ar dyz + + Vector 19 Occ=0.000000D+00 E= 4.672751D+00 + MO Center= 1.5D-17, 8.5D-18, 4.0D-18, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.854545 1 Ar s 14 -2.019841 1 Ar dxx 17 -2.019841 1 Ar dyy 19 -2.019841 1 Ar dzz 4 0.883323 1 Ar s 2 0.673885 1 Ar s 1 -0.196614 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.186143D+02 + MO Center= 2.2D-18, -4.0D-18, 9.4D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996347 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.236657D+01 + MO Center= 1.3D-17, -1.1D-16, -1.5D-17, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.053904 1 Ar s 1 -0.314124 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.606885D+00 + MO Center= -2.9D-17, 1.5D-17, -2.0D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.626431 1 Ar pz 5 0.549425 1 Ar px + 6 -0.549880 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-9.606885D+00 + MO Center= -6.6D-18, -1.2D-18, 1.8D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.724770 1 Ar px 7 -0.684317 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-9.606885D+00 + MO Center= 2.3D-17, 9.4D-17, 4.8D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.831392 1 Ar py 5 0.411694 1 Ar px + 7 0.368710 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.322258D+00 + MO Center= -2.8D-17, 4.6D-17, 7.1D-17, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.617875 1 Ar s 4 0.452209 1 Ar s + 2 0.386138 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-6.315907D-01 + MO Center= 3.0D-17, 2.8D-18, -5.0D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.688089 1 Ar py 10 -0.400835 1 Ar pz + 12 0.274259 1 Ar py 6 -0.264594 1 Ar py + 8 0.199542 1 Ar px 13 -0.159765 1 Ar pz + 7 0.154135 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-6.315907D-01 + MO Center= -4.0D-17, 5.6D-17, -1.2D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.682591 1 Ar pz 8 0.345849 1 Ar px + 9 0.297338 1 Ar py 13 0.272067 1 Ar pz + 7 -0.262479 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-6.315907D-01 + MO Center= 6.8D-17, -5.8D-17, -9.4D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.717303 1 Ar px 9 -0.334778 1 Ar py + 11 0.285903 1 Ar px 5 -0.275827 1 Ar px + 10 -0.217607 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 5.971311D-01 + MO Center= -1.9D-16, -5.8D-17, -6.1D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.939915 1 Ar py 9 -0.819978 1 Ar py + 13 -0.763013 1 Ar pz 10 0.665649 1 Ar pz + 6 0.226657 1 Ar py 7 -0.183998 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 5.971311D-01 + MO Center= -1.8D-17, -2.5D-17, -1.8D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.938872 1 Ar pz 10 -0.819067 1 Ar pz + 12 0.746572 1 Ar py 9 -0.651305 1 Ar py + 7 0.226406 1 Ar pz 11 0.182328 1 Ar px + 6 0.180033 1 Ar py 8 -0.159062 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 5.971311D-01 + MO Center= 4.7D-16, -1.2D-16, 2.4D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.196824 1 Ar px 8 -1.044103 1 Ar px + 5 0.288610 1 Ar px 12 -0.176870 1 Ar py + 9 0.154301 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 7.101117D-01 + MO Center= -4.4D-16, 1.2D-16, 8.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.971928 1 Ar s 3 -1.265018 1 Ar s + 14 -0.292477 1 Ar dxx 17 -0.292477 1 Ar dyy + 19 -0.292477 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.170452D+00 + MO Center= -7.9D-17, -2.4D-17, 3.2D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.989291 1 Ar dxx 17 -0.613280 1 Ar dyy + 19 -0.376011 1 Ar dzz + + Vector 15 Occ=0.000000D+00 E= 1.170452D+00 + MO Center= 2.8D-17, 2.1D-16, -4.6D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.925919 1 Ar dzz 17 -0.787025 1 Ar dyy + + Vector 16 Occ=0.000000D+00 E= 1.170452D+00 + MO Center= -1.2D-17, 6.1D-17, -2.7D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.591365 1 Ar dyz 15 0.683106 1 Ar dxy + + Vector 17 Occ=0.000000D+00 E= 1.170452D+00 + MO Center= -5.8D-17, -1.7D-17, 1.1D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.481516 1 Ar dxy 16 0.633700 1 Ar dxz + 18 -0.632866 1 Ar dyz + + Vector 18 Occ=0.000000D+00 E= 1.170452D+00 + MO Center= 1.4D-16, -7.7D-18, -1.9D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.609382 1 Ar dxz 15 -0.575479 1 Ar dxy + 18 0.258819 1 Ar dyz + + Vector 19 Occ=0.000000D+00 E= 4.672751D+00 + MO Center= -8.3D-18, -1.1D-17, -7.6D-18, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.854545 1 Ar s 14 -2.019841 1 Ar dxx + 17 -2.019841 1 Ar dyy 19 -2.019841 1 Ar dzz + 4 0.883323 1 Ar s 2 0.673885 1 Ar s + 1 -0.196614 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.4s wall: 1.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 0.702 0.808 0.836 1.000 0.898 0.700 0.729 0.894 + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 15 14 18 17 16 19 + overlap 0.869 0.812 1.000 0.909 0.897 0.865 0.736 0.856 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.81E-4 1.83E-4 1.84E-4 4.61E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.52E-2 2.60E-2 2.59E-2 2.59E-2 2.59E-2 2.59E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.15 0.15 0.15 0.15 0.15 0.15 3.85E-2 0.0 0.0 0.0 +dft:xcrho 32 38 44 5.20E-2 5.37E-2 5.60E-2 5.32E-2 5.43E-2 5.55E-2 1.26E-3 0.0 0.0 0.0 +dft:tabcd 32 38 44 3.20E-2 3.40E-2 3.60E-2 3.44E-2 3.51E-2 3.71E-2 8.44E-4 0.0 0.0 0.0 +dft:ebf 32 38 44 1.30E-2 1.55E-2 1.90E-2 1.37E-2 1.41E-2 1.49E-2 3.38E-4 0.0 0.0 0.0 +dft:excf 32 38 44 2.00E-2 2.17E-2 2.30E-2 2.03E-2 2.11E-2 2.21E-2 5.03E-4 0.0 0.0 0.0 +dft:diag 9 9 9 9.99E-4 1.00E-3 1.00E-3 5.81E-4 5.82E-4 5.84E-4 6.49E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.91E-5 3.08E-5 3.41E-5 8.52E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 5.00E-4 1.00E-3 7.76E-4 7.77E-4 7.79E-4 9.73E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.50E-3 2.00E-3 2.74E-3 2.74E-3 2.74E-3 6.85E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.15 0.15 0.15 0.15 0.15 0.15 3.86E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 4.00E-3 4.50E-3 5.00E-3 1.72E-3 1.78E-3 1.81E-3 2.96E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 7.75E-3 1.00E-2 9.69E-3 9.73E-3 9.74E-3 9.74E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.19 0.19 0.19 0.20 0.20 0.20 0.20 0.0 0.0 0.0 +dft:total 1 1 1 0.19 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.54D+02 + with a timing overhead of 1.02D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm05-2x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F T F F F 1.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -16136,12 +23776,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M05-2X Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -16153,7 +23793,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16168,7 +23808,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16177,18 +23817,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M05-2X Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -16197,188 +23831,466 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 8.2 + Time prior to 1st pass: 8.2 - Time after variat. SCF: 62.4 - Time prior to 1st pass: 62.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.6412475658 -5.28D+02 4.02D-03 5.34D-03 62.7 - d= 0,ls=0.0,diis 2 -527.6417105038 -4.63D-04 7.83D-04 2.48D-04 63.0 - d= 0,ls=0.0,diis 3 -527.6417334499 -2.29D-05 7.07D-05 1.86D-06 63.2 - d= 0,ls=0.0,diis 4 -527.6417336598 -2.10D-07 7.39D-06 1.21D-08 63.5 + d= 0,ls=0.0,diis 1 -527.6412475742 -5.28D+02 2.01D-03 1.33D-03 8.3 + 2.01D-03 1.33D-03 + d= 0,ls=0.0,diis 2 -527.6417105118 -4.63D-04 3.92D-04 6.20D-05 8.3 + 3.92D-04 6.20D-05 + d= 0,ls=0.0,diis 3 -527.6417334518 -2.29D-05 3.53D-05 4.66D-07 8.3 + 3.53D-05 4.66D-07 + d= 0,ls=0.0,diis 4 -527.6417336617 -2.10D-07 3.70D-06 3.02D-09 8.4 + 3.70D-06 3.02D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.641733659819 - One electron energy = -728.405962242480 - Coulomb energy = 231.818659379159 - Exchange-Corr. energy = -31.054430796497 + Total DFT energy = -527.641733661726 + One electron energy = -728.405962243366 + Coulomb energy = 231.818659380580 + Exchange-Corr. energy = -31.054430798941 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000111804 - Total iterative time = 1.0s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.186505D+02 - MO Center= 3.7D-18, 2.4D-18, -3.0D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.186505D+02 + MO Center= -5.6D-19, 5.0D-19, -2.3D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996305 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.235624D+01 - MO Center= -3.8D-18, -3.7D-17, 1.5D-16, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.235624D+01 + MO Center= -8.0D-17, -2.7D-17, 7.2D-18, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.051775 1 Ar s 1 -0.313512 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.623893D+00 - MO Center= 4.2D-17, 1.1D-17, -2.7D-18, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-9.623893D+00 + MO Center= 2.5D-17, 1.6D-17, -9.4D-18, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.964210 1 Ar px 7 -0.227901 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-9.623893D+00 - MO Center= -2.1D-17, -4.2D-17, -9.5D-17, r^2= 4.9D-02 + 7 0.983329 1 Ar pz 5 -0.169235 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-9.623893D+00 + MO Center= 7.3D-17, 1.5D-17, 1.5D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.900037 1 Ar pz 6 0.347012 1 Ar py - 5 0.255509 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-9.623893D+00 - MO Center= 5.2D-20, 5.8D-17, -3.7D-17, r^2= 4.9D-02 + 5 0.938156 1 Ar px 6 0.301514 1 Ar py + 7 0.157227 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-9.623893D+00 + MO Center= 1.3D-18, 2.5D-17, -4.6D-18, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.928021 1 Ar py 7 -0.365736 1 Ar pz - - Vector 6 Occ=2.000000D+00 E=-1.316437D+00 - MO Center= 5.2D-17, -2.5D-17, -9.8D-17, r^2= 6.6D-01 + 6 0.951139 1 Ar py 5 -0.294942 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.316437D+00 + MO Center= 1.5D-16, 3.9D-17, -3.1D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.640996 1 Ar s 4 0.461407 1 Ar s 2 0.392302 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-6.327433D-01 - MO Center= -2.6D-16, 8.4D-17, -1.8D-17, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-6.327433D-01 + MO Center= -1.6D-16, -2.1D-16, -7.3D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.813769 1 Ar px 11 0.328115 1 Ar px - 5 -0.313917 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-6.327433D-01 - MO Center= 1.7D-17, -6.9D-17, -1.1D-16, r^2= 9.3D-01 + 9 0.616482 1 Ar py 8 0.516569 1 Ar px + 12 0.248568 1 Ar py 6 -0.237812 1 Ar py + 11 0.208283 1 Ar px 5 -0.199270 1 Ar px + 10 -0.151768 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-6.327433D-01 + MO Center= 9.6D-17, -8.0D-17, -7.3D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.772953 1 Ar py 12 0.311658 1 Ar py - 6 -0.298172 1 Ar py 10 0.269197 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-6.327433D-01 - MO Center= -8.0D-18, -4.5D-17, -7.9D-17, r^2= 9.3D-01 + 10 0.770271 1 Ar pz 13 0.310576 1 Ar pz + 7 -0.297137 1 Ar pz 9 0.262691 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-6.327433D-01 + MO Center= 1.6D-17, 1.7D-16, -1.2D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.768571 1 Ar pz 13 0.309891 1 Ar pz - 7 -0.296481 1 Ar pz 9 -0.267438 1 Ar py - + 8 0.628872 1 Ar px 9 -0.469968 1 Ar py + 11 0.253564 1 Ar px 5 -0.242592 1 Ar px + 10 0.231465 1 Ar pz 12 -0.189493 1 Ar py + 6 0.181293 1 Ar py + Vector 10 Occ=0.000000D+00 E= 5.880559D-01 - MO Center= 5.5D-16, -9.5D-17, -4.9D-17, r^2= 2.5D+00 + MO Center= 1.5D-17, 3.5D-18, 9.5D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.201278 1 Ar px 8 -1.050521 1 Ar px - 5 0.291299 1 Ar px 12 -0.160787 1 Ar py - + 13 1.198451 1 Ar pz 10 -1.048049 1 Ar pz + 7 0.290613 1 Ar pz 11 0.157436 1 Ar px + Vector 11 Occ=0.000000D+00 E= 5.880559D-01 - MO Center= 9.3D-17, 8.9D-16, -1.5D-16, r^2= 2.5D+00 + MO Center= 2.5D-16, -1.9D-17, -5.8D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.192621 1 Ar py 9 -1.042951 1 Ar py - 6 0.289200 1 Ar py 11 0.154934 1 Ar px - 13 -0.154598 1 Ar pz - + 11 1.169613 1 Ar px 8 -1.022830 1 Ar px + 5 0.283620 1 Ar px 12 0.267614 1 Ar py + 9 -0.234029 1 Ar py 13 -0.175042 1 Ar pz + 10 0.153075 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 5.880559D-01 - MO Center= 1.3D-16, 2.6D-16, 1.8D-15, r^2= 2.5D+00 + MO Center= 7.3D-17, -1.2D-16, -2.1D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.202090 1 Ar pz 10 -1.051231 1 Ar pz - 7 0.291496 1 Ar pz - + 12 1.178751 1 Ar py 9 -1.030821 1 Ar py + 6 0.285836 1 Ar py 11 -0.278336 1 Ar px + 8 0.243406 1 Ar px + Vector 13 Occ=0.000000D+00 E= 6.920572D-01 - MO Center= -5.8D-16, -8.0D-16, -1.6D-15, r^2= 1.7D+00 + MO Center= -2.9D-16, 2.5D-16, -9.9D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.963212 1 Ar s 3 -1.300418 1 Ar s 14 -0.274464 1 Ar dxx 17 -0.274464 1 Ar dyy 19 -0.274464 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.168999D+00 - MO Center= -7.2D-17, -2.5D-18, 7.8D-17, r^2= 5.8D-01 + MO Center= -4.4D-17, -1.7D-17, 1.0D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.891891 1 Ar dzz 14 0.835516 1 Ar dxx - + 17 0.997401 1 Ar dyy 19 -0.530966 1 Ar dzz + 14 -0.466435 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 1.168999D+00 - MO Center= 5.3D-18, 2.1D-17, -1.6D-17, r^2= 5.8D-01 + MO Center= 8.9D-17, -1.0D-18, -5.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.528710 1 Ar dxy 16 -0.764599 1 Ar dxz - 18 0.278910 1 Ar dyz - + 14 0.883684 1 Ar dxx 19 -0.846962 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 1.168999D+00 - MO Center= -1.6D-17, 6.3D-17, 5.3D-17, r^2= 5.8D-01 + MO Center= 8.9D-18, -9.8D-17, 1.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.482213 1 Ar dxz 15 0.808539 1 Ar dxy - 18 -0.372410 1 Ar dyz - + 18 1.614678 1 Ar dyz 16 -0.511686 1 Ar dxz + 15 -0.360341 1 Ar dxy + Vector 17 Occ=0.000000D+00 E= 1.168999D+00 - MO Center= -6.1D-17, -1.4D-16, 6.9D-17, r^2= 5.8D-01 + MO Center= -8.6D-17, 1.0D-16, -1.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.654281 1 Ar dyz 16 0.466019 1 Ar dxz - + 15 1.689519 1 Ar dxy 18 0.380991 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 1.168999D+00 - MO Center= 2.2D-17, -1.2D-16, -3.3D-17, r^2= 5.8D-01 + MO Center= 1.0D-16, 2.3D-17, 1.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.990938 1 Ar dyy 14 -0.539255 1 Ar dxx - 19 -0.451683 1 Ar dzz 18 -0.204170 1 Ar dyz - + 16 1.652142 1 Ar dxz 18 0.494689 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.625785D+00 - MO Center= 3.1D-17, -4.3D-17, -2.3D-17, r^2= 6.4D-01 + MO Center= 1.1D-17, -3.9D-18, -3.4D-18, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.839109 1 Ar s 14 -2.022489 1 Ar dxx 17 -2.022489 1 Ar dyy 19 -2.022489 1 Ar dzz 4 0.897862 1 Ar s 2 0.673764 1 Ar s 1 -0.195980 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.186505D+02 + MO Center= 2.2D-18, -3.5D-18, -2.8D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996305 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.235624D+01 + MO Center= -4.9D-18, 2.5D-18, 1.4D-16, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051775 1 Ar s 1 -0.313512 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.623893D+00 + MO Center= 4.3D-17, 2.1D-17, -6.0D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.706637 1 Ar pz 5 -0.626295 1 Ar px + 6 -0.322777 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-9.623893D+00 + MO Center= -6.4D-17, -1.4D-17, -5.3D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.698360 1 Ar pz 5 0.561980 1 Ar px + 6 0.438450 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-9.623893D+00 + MO Center= 2.7D-17, 1.4D-17, 5.2D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.836268 1 Ar py 5 -0.536376 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.316437D+00 + MO Center= -1.4D-16, 2.2D-16, -6.4D-17, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.640996 1 Ar s 4 0.461407 1 Ar s + 2 0.392302 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-6.327433D-01 + MO Center= 2.6D-16, -2.2D-16, -7.3D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.609489 1 Ar py 8 -0.543805 1 Ar px + 12 0.245748 1 Ar py 6 -0.235114 1 Ar py + 11 -0.219264 1 Ar px 5 0.209776 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-6.327433D-01 + MO Center= -1.1D-16, -3.0D-18, -8.1D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.807805 1 Ar pz 13 0.325710 1 Ar pz + 7 -0.311616 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-6.327433D-01 + MO Center= -4.3D-17, -3.5D-17, 7.2D-19, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.609141 1 Ar px 9 0.533125 1 Ar py + 11 0.245608 1 Ar px 5 -0.234980 1 Ar px + 12 0.214958 1 Ar py 6 -0.205657 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 5.880559D-01 + MO Center= 3.1D-17, 3.2D-18, 3.0D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.211159 1 Ar pz 10 -1.059162 1 Ar pz + 7 0.293695 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 5.880559D-01 + MO Center= 2.1D-16, 6.8D-17, 2.6D-19, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.033042 1 Ar px 8 -0.903399 1 Ar px + 12 0.633821 1 Ar py 9 -0.554279 1 Ar py + 5 0.250503 1 Ar px 6 0.153696 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 5.880559D-01 + MO Center= -1.4D-16, 1.3D-16, -5.1D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.033519 1 Ar py 9 -0.903816 1 Ar py + 11 -0.632526 1 Ar px 8 0.553146 1 Ar px + 6 0.250619 1 Ar py 5 -0.153382 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 6.920572D-01 + MO Center= 7.4D-19, -3.1D-16, -2.8D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.963212 1 Ar s 3 -1.300418 1 Ar s + 14 -0.274464 1 Ar dxx 17 -0.274464 1 Ar dyy + 19 -0.274464 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.168999D+00 + MO Center= -1.0D-16, 6.2D-17, -1.2D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.608186 1 Ar dxz 15 -0.539260 1 Ar dxy + 18 -0.321631 1 Ar dyz + + Vector 15 Occ=0.000000D+00 E= 1.168999D+00 + MO Center= 5.1D-18, -1.2D-18, -7.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.947633 1 Ar dzz 17 -0.741331 1 Ar dyy + 14 -0.206302 1 Ar dxx + + Vector 16 Occ=0.000000D+00 E= 1.168999D+00 + MO Center= 1.9D-17, 9.4D-17, -1.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.976404 1 Ar dxx 17 -0.666903 1 Ar dyy + 19 -0.309501 1 Ar dzz + + Vector 17 Occ=0.000000D+00 E= 1.168999D+00 + MO Center= -1.5D-16, 1.5D-17, 4.2D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.625988 1 Ar dxy 16 0.475678 1 Ar dxz + 18 -0.343176 1 Ar dyz + + Vector 18 Occ=0.000000D+00 E= 1.168999D+00 + MO Center= -4.4D-19, -1.3D-16, 2.2D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.666651 1 Ar dyz 16 0.410952 1 Ar dxz + 15 0.230479 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.625785D+00 + MO Center= -8.4D-18, -7.9D-18, -2.9D-18, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.839109 1 Ar s 14 -2.022489 1 Ar dxx + 17 -2.022489 1 Ar dyy 19 -2.022489 1 Ar dzz + 4 0.897862 1 Ar s 2 0.673764 1 Ar s + 1 -0.195980 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.1s wall: 1.2s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 8 7 10 + overlap 1.000 1.000 0.800 0.772 0.964 1.000 0.933 0.889 0.920 0.992 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 16 18 17 14 19 + overlap 0.942 0.947 1.000 0.768 0.767 0.799 0.874 0.859 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 9.99E-4 1.00E-3 1.00E-3 1.85E-4 1.86E-4 1.88E-4 4.70E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.42E-2 2.50E-2 2.53E-2 2.53E-2 2.54E-2 2.54E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.15 0.15 0.15 0.15 0.15 0.15 3.87E-2 0.0 0.0 0.0 +dft:xcrho 24 38 48 4.90E-2 5.32E-2 6.10E-2 5.19E-2 5.44E-2 5.69E-2 1.19E-3 0.0 0.0 0.0 +dft:tabcd 24 38 48 3.50E-2 3.55E-2 3.60E-2 3.46E-2 3.53E-2 3.65E-2 7.60E-4 0.0 0.0 0.0 +dft:ebf 24 38 48 1.10E-2 1.37E-2 1.60E-2 1.37E-2 1.41E-2 1.47E-2 3.07E-4 0.0 0.0 0.0 +dft:excf 24 38 48 1.70E-2 2.05E-2 2.30E-2 2.04E-2 2.11E-2 2.22E-2 4.63E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 5.76E-4 5.77E-4 5.78E-4 6.42E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.22E-5 3.33E-5 3.53E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 5.00E-4 1.00E-3 7.78E-4 7.80E-4 7.81E-4 9.76E-5 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.50E-3 4.00E-3 2.75E-3 2.75E-3 2.75E-3 6.88E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.15 0.15 0.15 0.16 0.16 0.16 3.88E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.50E-3 2.00E-3 1.71E-3 1.76E-3 1.78E-3 2.92E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 6.50E-3 9.00E-3 9.47E-3 9.51E-3 9.53E-3 9.53E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.18 0.19 0.19 0.20 0.20 0.20 0.20 0.0 0.0 0.0 +dft:total 1 1 1 0.19 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.54D+02 + with a timing overhead of 7.62D-05s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm06 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F T F F F 1.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -16396,12 +24308,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M06 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -16413,7 +24325,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16428,7 +24340,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16437,18 +24349,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06 Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -16457,196 +24363,473 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 8.4 + Time prior to 1st pass: 8.4 - Time after variat. SCF: 63.6 - Time prior to 1st pass: 63.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.6547418008 -5.28D+02 3.88D-03 1.20D-02 63.9 - d= 0,ls=0.0,diis 2 -527.6552598467 -5.18D-04 8.85D-04 2.35D-04 64.2 - d= 0,ls=0.0,diis 3 -527.6552845176 -2.47D-05 1.32D-04 7.68D-06 64.5 - d= 0,ls=0.0,diis 4 -527.6552852913 -7.74D-07 1.10D-05 2.48D-08 64.8 - d= 0,ls=0.0,diis 5 -527.6552852956 -4.29D-09 1.19D-06 4.11D-10 65.1 + d= 0,ls=0.0,diis 1 -527.6547418004 -5.28D+02 1.94D-03 3.00D-03 8.5 + 1.94D-03 3.00D-03 + d= 0,ls=0.0,diis 2 -527.6552598463 -5.18D-04 4.43D-04 5.87D-05 8.5 + 4.43D-04 5.87D-05 + d= 0,ls=0.0,diis 3 -527.6552845173 -2.47D-05 6.58D-05 1.92D-06 8.5 + 6.58D-05 1.92D-06 + d= 0,ls=0.0,diis 4 -527.6552852910 -7.74D-07 5.50D-06 6.19D-09 8.6 + 5.50D-06 6.19D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.655285295600 - One electron energy = -728.412837048702 - Coulomb energy = 231.832712556124 - Exchange-Corr. energy = -31.075160803022 + Total DFT energy = -527.655285291034 + One electron energy = -728.413069005145 + Coulomb energy = 231.832963599339 + Exchange-Corr. energy = -31.075179885228 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 18.000000113092 + Numeric. integr. density = 18.000000113081 - Total iterative time = 1.5s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.186304D+02 - MO Center= -1.4D-18, 9.0D-19, -7.1D-19, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.186303D+02 + MO Center= -5.0D-18, 3.3D-18, -5.8D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996427 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.234852D+01 - MO Center= 7.6D-17, 2.4D-17, 7.6D-17, r^2= 5.6D-02 + + Vector 2 Occ=1.000000D+00 E=-1.234850D+01 + MO Center= 4.0D-17, 1.2D-16, -5.8D-17, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.053952 1 Ar s 1 -0.313972 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.600079D+00 - MO Center= -6.1D-17, -8.6D-18, -1.2D-17, r^2= 4.9D-02 + 2 1.053951 1 Ar s 1 -0.313972 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.600063D+00 + MO Center= -2.0D-18, -6.3D-18, -4.8D-19, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.976102 1 Ar px 7 -0.181364 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-9.600079D+00 - MO Center= 1.3D-18, -8.0D-18, -1.2D-17, r^2= 4.9D-02 + 7 0.764940 1 Ar pz 5 0.580543 1 Ar px + 6 0.273613 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-9.600063D+00 + MO Center= -4.2D-17, -9.9D-17, 6.1D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.979819 1 Ar pz 5 0.186967 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-9.600079D+00 - MO Center= 1.1D-17, -4.5D-17, 2.5D-17, r^2= 4.9D-02 + 6 0.671792 1 Ar py 7 -0.583818 1 Ar pz + 5 0.452636 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-9.600063D+00 + MO Center= 3.5D-17, -1.2D-17, -3.2D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.991788 1 Ar py - - Vector 6 Occ=2.000000D+00 E=-1.311128D+00 - MO Center= -3.5D-16, 6.4D-17, -4.0D-16, r^2= 6.5D-01 + 6 -0.686191 1 Ar py 5 0.674624 1 Ar px + 7 -0.266554 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.311118D+00 + MO Center= -9.8D-17, -7.6D-18, -5.6D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.632544 1 Ar s 4 0.447911 1 Ar s - 2 0.387239 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-6.264644D-01 - MO Center= 2.9D-16, 1.6D-16, 1.4D-16, r^2= 9.3D-01 + 3 0.632537 1 Ar s 4 0.447916 1 Ar s + 2 0.387238 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-6.264580D-01 + MO Center= 5.4D-17, 1.4D-16, 1.8D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.730197 1 Ar px 10 0.322409 1 Ar pz - 11 0.296755 1 Ar px 5 -0.280803 1 Ar px - 9 0.173306 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-6.264644D-01 - MO Center= -1.4D-17, -1.7D-16, -5.6D-17, r^2= 9.3D-01 + 10 0.801134 1 Ar pz 13 0.325585 1 Ar pz + 7 -0.308082 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-6.264580D-01 + MO Center= -1.7D-17, 4.1D-17, -1.1D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.601516 1 Ar py 10 0.438429 1 Ar pz - 8 -0.336347 1 Ar px 12 0.244459 1 Ar py - 6 -0.231317 1 Ar py 13 0.178179 1 Ar pz - 7 -0.168601 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-6.264644D-01 - MO Center= -8.3D-17, -7.8D-18, 1.3D-16, r^2= 9.3D-01 + 9 0.761206 1 Ar py 12 0.309358 1 Ar py + 6 -0.292728 1 Ar py 8 0.269152 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-6.264580D-01 + MO Center= -3.7D-17, -1.7D-17, -2.3D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.609100 1 Ar pz 9 -0.524704 1 Ar py - 13 0.247541 1 Ar pz 7 -0.234234 1 Ar pz - 12 -0.213242 1 Ar py 6 0.201779 1 Ar py - - Vector 10 Occ=0.000000D+00 E= 5.573491D-01 - MO Center= -1.2D-16, -1.8D-16, -8.1D-17, r^2= 2.5D+00 + 8 0.769238 1 Ar px 11 0.312622 1 Ar px + 5 -0.295816 1 Ar px 9 -0.255696 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 5.573532D-01 + MO Center= 1.4D-16, -4.4D-16, 1.5D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.089011 1 Ar py 9 -0.953934 1 Ar py - 11 0.507881 1 Ar px 8 -0.444885 1 Ar px - 6 0.263834 1 Ar py 13 0.158365 1 Ar pz - - Vector 11 Occ=0.000000D+00 E= 5.573491D-01 - MO Center= -1.0D-15, 5.2D-16, -2.4D-16, r^2= 2.5D+00 + 12 1.172863 1 Ar py 9 -1.027385 1 Ar py + 11 -0.304707 1 Ar px 6 0.284149 1 Ar py + 8 0.266912 1 Ar px + + Vector 11 Occ=0.000000D+00 E= 5.573532D-01 + MO Center= -7.3D-16, -3.0D-16, -7.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.094917 1 Ar px 8 -0.959108 1 Ar px - 12 -0.517553 1 Ar py 9 0.453358 1 Ar py - 5 0.265265 1 Ar px - - Vector 12 Occ=0.000000D+00 E= 5.573491D-01 - MO Center= 1.1D-16, 8.0D-17, -4.6D-16, r^2= 2.5D+00 + 13 0.877812 1 Ar pz 11 0.804572 1 Ar px + 10 -0.768931 1 Ar pz 8 -0.704776 1 Ar px + 12 0.226006 1 Ar py 7 0.212667 1 Ar pz + 9 -0.197973 1 Ar py 5 0.194923 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 5.573532D-01 + MO Center= 3.6D-16, -7.6D-17, -2.5D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.200677 1 Ar pz 10 -1.051750 1 Ar pz - 7 0.290888 1 Ar pz - - Vector 13 Occ=0.000000D+00 E= 6.837260D-01 - MO Center= 1.0D-15, -4.6D-16, 3.9D-16, r^2= 1.8D+00 + 11 0.853689 1 Ar px 13 -0.835404 1 Ar pz + 8 -0.747801 1 Ar px 10 0.731784 1 Ar pz + 5 0.206823 1 Ar px 12 0.205627 1 Ar py + 7 -0.202393 1 Ar pz 9 -0.180122 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 6.837316D-01 + MO Center= 1.7D-16, 6.2D-16, 9.8D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.975707 1 Ar s 3 -1.253006 1 Ar s - 14 -0.297607 1 Ar dxx 17 -0.297607 1 Ar dyy - 19 -0.297607 1 Ar dzz - - Vector 14 Occ=0.000000D+00 E= 1.160481D+00 - MO Center= 7.9D-17, -1.5D-18, 8.3D-18, r^2= 5.8D-01 + 4 1.975707 1 Ar s 3 -1.253004 1 Ar s + 14 -0.297609 1 Ar dxx 17 -0.297609 1 Ar dyy + 19 -0.297609 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.160490D+00 + MO Center= 5.4D-17, 1.1D-16, -3.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.695501 1 Ar dxy 16 0.306793 1 Ar dxz - 18 0.162195 1 Ar dyz - - Vector 15 Occ=0.000000D+00 E= 1.160481D+00 - MO Center= -4.1D-17, 1.6D-17, 2.1D-16, r^2= 5.8D-01 + 15 1.056039 1 Ar dxy 16 -0.979329 1 Ar dxz + 18 -0.952132 1 Ar dyz + + Vector 15 Occ=0.000000D+00 E= 1.160490D+00 + MO Center= 4.6D-17, -2.2D-16, -2.4D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.420668 1 Ar dxz 18 -0.966691 1 Ar dyz - 15 -0.158672 1 Ar dxy - - Vector 16 Occ=0.000000D+00 E= 1.160481D+00 - MO Center= -5.1D-17, -1.0D-16, 6.3D-17, r^2= 5.8D-01 + 19 0.974392 1 Ar dzz 17 -0.648247 1 Ar dyy + 14 -0.326145 1 Ar dxx 18 -0.198829 1 Ar dyz + + Vector 16 Occ=0.000000D+00 E= 1.160490D+00 + MO Center= 4.2D-17, 5.0D-17, -2.5D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.369533 1 Ar dyz 16 0.930395 1 Ar dxz - 15 -0.314539 1 Ar dxy 19 0.214426 1 Ar dzz - 17 -0.181162 1 Ar dyy - - Vector 17 Occ=0.000000D+00 E= 1.160481D+00 - MO Center= -1.3D-18, 2.2D-17, 3.4D-17, r^2= 5.8D-01 + 14 0.943756 1 Ar dxx 17 -0.757354 1 Ar dyy + 19 -0.186402 1 Ar dzz + + Vector 17 Occ=0.000000D+00 E= 1.160490D+00 + MO Center= 1.6D-16, -6.8D-18, -2.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.880954 1 Ar dzz 17 -0.792313 1 Ar dyy - 18 -0.397931 1 Ar dyz - - Vector 18 Occ=0.000000D+00 E= 1.160481D+00 - MO Center= -1.3D-16, -9.1D-17, -2.1D-17, r^2= 5.8D-01 + 16 1.272436 1 Ar dxz 15 1.171259 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.160490D+00 + MO Center= 7.5D-17, -6.6D-17, 9.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.993472 1 Ar dxx 17 -0.581825 1 Ar dyy - 19 -0.411647 1 Ar dzz - - Vector 19 Occ=0.000000D+00 E= 4.589530D+00 - MO Center= 2.6D-18, 2.7D-18, -2.1D-17, r^2= 6.3D-01 + 18 1.433145 1 Ar dyz 15 0.711295 1 Ar dxy + 16 -0.646863 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.589542D+00 + MO Center= -5.4D-18, 7.2D-18, 1.9D-17, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.856095 1 Ar s 14 -2.019135 1 Ar dxx - 17 -2.019135 1 Ar dyy 19 -2.019135 1 Ar dzz - 4 0.877047 1 Ar s 2 0.673107 1 Ar s - 1 -0.196575 1 Ar s + 3 3.856096 1 Ar s 14 -2.019134 1 Ar dxx + 17 -2.019134 1 Ar dyy 19 -2.019134 1 Ar dzz + 4 0.877046 1 Ar s 2 0.673107 1 Ar s + 1 -0.196576 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.186303D+02 + MO Center= -9.7D-19, 9.1D-19, -2.5D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996427 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.234850D+01 + MO Center= 4.5D-17, -6.1D-17, 1.4D-16, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.053951 1 Ar s 1 -0.313972 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.600063D+00 + MO Center= -2.5D-17, -3.1D-18, -6.9D-19, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.903113 1 Ar px 7 -0.401726 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-9.600063D+00 + MO Center= -1.4D-18, 6.7D-17, -4.7D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.738175 1 Ar py 7 -0.649682 1 Ar pz + 5 -0.173313 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-9.600063D+00 + MO Center= -3.1D-17, -4.1D-17, -5.0D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.657339 1 Ar py 7 0.643084 1 Ar pz + 5 0.389071 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.311118D+00 + MO Center= -6.4D-17, -8.0D-17, -1.5D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.632537 1 Ar s 4 0.447916 1 Ar s + 2 0.387238 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-6.264580D-01 + MO Center= -5.2D-17, 4.0D-17, 2.4D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.679801 1 Ar pz 8 -0.362708 1 Ar px + 13 0.276275 1 Ar pz 9 0.271077 1 Ar py + 7 -0.261423 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-6.264580D-01 + MO Center= 8.3D-17, 3.1D-16, -5.8D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.770432 1 Ar py 12 0.313107 1 Ar py + 6 -0.296275 1 Ar py 10 -0.233635 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-6.264580D-01 + MO Center= 1.3D-16, 8.4D-17, 2.0D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.718744 1 Ar px 10 0.387885 1 Ar pz + 11 0.292101 1 Ar px 5 -0.276398 1 Ar px + 13 0.157638 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 5.573532D-01 + MO Center= -5.3D-18, 4.6D-17, -4.2D-18, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.002955 1 Ar py 9 -0.878552 1 Ar py + 13 -0.679095 1 Ar pz 10 0.594862 1 Ar pz + 6 0.242986 1 Ar py 7 -0.164524 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 5.573532D-01 + MO Center= -2.6D-16, -6.4D-16, -9.4D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.985360 1 Ar pz 10 -0.863140 1 Ar pz + 12 0.655926 1 Ar py 9 -0.574567 1 Ar py + 11 0.260374 1 Ar px 7 0.238723 1 Ar pz + 8 -0.228079 1 Ar px 6 0.158911 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 5.573532D-01 + MO Center= -7.2D-16, 1.3D-16, 8.4D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.182917 1 Ar px 8 -1.036193 1 Ar px + 5 0.286585 1 Ar px 13 -0.192000 1 Ar pz + 12 -0.181137 1 Ar py 10 0.168185 1 Ar pz + 9 0.158670 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 6.837316D-01 + MO Center= 9.0D-16, 4.2D-16, 8.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.975707 1 Ar s 3 -1.253004 1 Ar s + 14 -0.297609 1 Ar dxx 17 -0.297609 1 Ar dyy + 19 -0.297609 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.160490D+00 + MO Center= 4.8D-19, 1.6D-16, 2.0D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.943966 1 Ar dzz 17 -0.756445 1 Ar dyy + 14 -0.187521 1 Ar dxx + + Vector 15 Occ=0.000000D+00 E= 1.160490D+00 + MO Center= -3.4D-17, 1.2D-17, -5.0D-19, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.979703 1 Ar dxy 16 -0.762433 1 Ar dxz + 14 0.651200 1 Ar dxx 17 -0.422860 1 Ar dyy + 18 0.385819 1 Ar dyz 19 -0.228340 1 Ar dzz + + Vector 16 Occ=0.000000D+00 E= 1.160490D+00 + MO Center= 6.4D-17, 8.1D-18, 1.0D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.379915 1 Ar dxz 14 0.586619 1 Ar dxx + 17 -0.395269 1 Ar dyy 19 -0.191350 1 Ar dzz + + Vector 17 Occ=0.000000D+00 E= 1.160490D+00 + MO Center= -2.3D-17, -3.5D-17, 2.8D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.416732 1 Ar dxy 16 0.568341 1 Ar dxz + 18 -0.447989 1 Ar dyz 14 -0.383646 1 Ar dxx + 17 0.274906 1 Ar dyy + + Vector 18 Occ=0.000000D+00 E= 1.160490D+00 + MO Center= 3.2D-17, 5.0D-17, 7.0D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.623392 1 Ar dyz 16 0.437449 1 Ar dxz + 14 -0.222416 1 Ar dxx 15 0.152510 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.589542D+00 + MO Center= 1.3D-17, 1.3D-17, 6.2D-18, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.856096 1 Ar s 14 -2.019134 1 Ar dxx + 17 -2.019134 1 Ar dyy 19 -2.019134 1 Ar dzz + 4 0.877046 1 Ar s 2 0.673107 1 Ar s + 1 -0.196576 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.6s wall: 1.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 0.900 0.799 0.816 1.000 0.907 0.978 0.891 0.802 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 18 14 15 17 18 19 + overlap 0.832 0.771 1.000 0.607 0.984 0.657 0.783 0.723 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.79E-4 1.81E-4 1.81E-4 4.53E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.40E-2 2.50E-2 2.55E-2 2.55E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.17 0.18 0.18 0.18 0.18 0.18 4.49E-2 0.0 0.0 0.0 +dft:xcrho 24 38 52 5.30E-2 5.32E-2 5.40E-2 5.41E-2 5.46E-2 5.52E-2 1.06E-3 0.0 0.0 0.0 +dft:tabcd 24 38 52 3.40E-2 3.52E-2 3.60E-2 3.38E-2 3.52E-2 3.76E-2 7.22E-4 0.0 0.0 0.0 +dft:ebf 24 38 52 1.40E-2 1.50E-2 1.60E-2 1.37E-2 1.40E-2 1.45E-2 2.79E-4 0.0 0.0 0.0 +dft:excf 24 38 52 4.30E-2 4.67E-2 5.10E-2 4.53E-2 4.71E-2 4.91E-2 9.45E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 7.50E-4 1.00E-3 5.83E-4 5.84E-4 5.85E-4 6.50E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.88E-5 3.15E-5 3.31E-5 8.29E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 7.50E-4 1.00E-3 7.82E-4 7.83E-4 7.84E-4 9.80E-5 0.0 0.0 0.0 +dft:diis 4 4 4 9.99E-4 1.75E-3 2.00E-3 2.74E-3 2.74E-3 2.75E-3 6.86E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.17 0.18 0.18 0.18 0.18 0.18 4.51E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 2.00E-3 2.75E-3 3.00E-3 1.71E-3 1.77E-3 1.79E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 6.50E-3 1.00E-2 9.68E-3 9.72E-3 9.73E-3 9.73E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.21 0.21 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 +dft:total 1 1 1 0.22 0.22 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.54D+02 + with a timing overhead of 1.02D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm06-L uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F T F F F 1.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -16664,12 +24847,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M06-L Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -16681,7 +24864,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16696,7 +24879,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16705,18 +24888,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-L Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -16725,194 +24902,471 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 8.6 + Time prior to 1st pass: 8.6 - Time after variat. SCF: 65.2 - Time prior to 1st pass: 65.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.6217309301 -5.28D+02 3.55D-03 6.97D-03 65.5 - d= 0,ls=0.0,diis 2 -527.6221418109 -4.11D-04 8.02D-04 2.12D-04 65.8 - d= 0,ls=0.0,diis 3 -527.6221638314 -2.20D-05 8.42D-05 3.23D-06 66.2 - d= 0,ls=0.0,diis 4 -527.6221641659 -3.35D-07 3.22D-06 2.52D-09 66.5 + d= 0,ls=0.0,diis 1 -527.6217309363 -5.28D+02 1.77D-03 1.74D-03 8.7 + 1.77D-03 1.74D-03 + d= 0,ls=0.0,diis 2 -527.6221418168 -4.11D-04 4.01D-04 5.30D-05 8.7 + 4.01D-04 5.30D-05 + d= 0,ls=0.0,diis 3 -527.6221638311 -2.20D-05 4.21D-05 8.08D-07 8.8 + 4.21D-05 8.08D-07 + d= 0,ls=0.0,diis 4 -527.6221641656 -3.35D-07 1.61D-06 6.29D-10 8.8 + 1.61D-06 6.29D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.622164165886 - One electron energy = -728.392635926398 - Coulomb energy = 231.809234073605 - Exchange-Corr. energy = -31.038762313093 + Total DFT energy = -527.622164165613 + One electron energy = -728.392635931510 + Coulomb energy = 231.809234079582 + Exchange-Corr. energy = -31.038762313685 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000112860 - Total iterative time = 1.2s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.186194D+02 - MO Center= -4.7D-18, 7.9D-19, 3.2D-19, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.186194D+02 + MO Center= -1.2D-19, 2.1D-18, -3.8D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996424 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.234349D+01 - MO Center= 1.2D-16, -5.8D-17, 9.9D-17, r^2= 5.6D-02 + + Vector 2 Occ=1.000000D+00 E=-1.234349D+01 + MO Center= -1.1D-17, -1.6D-17, 5.4D-17, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.053394 1 Ar s 1 -0.313793 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.597814D+00 - MO Center= -7.2D-17, 5.6D-17, 4.3D-17, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-9.597814D+00 + MO Center= 7.0D-18, 4.5D-17, -1.7D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.727365 1 Ar px 6 -0.638981 1 Ar py - 7 -0.243957 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-9.597814D+00 - MO Center= -2.0D-17, 3.5D-17, -5.4D-17, r^2= 4.9D-02 + 6 0.915584 1 Ar py 7 -0.284366 1 Ar pz + 5 0.278768 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-9.597814D+00 + MO Center= -8.4D-18, 1.0D-17, -2.2D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.776107 1 Ar pz 6 -0.577502 1 Ar py - 5 -0.247024 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-9.597814D+00 - MO Center= -9.8D-17, -4.2D-17, -5.6D-17, r^2= 4.9D-02 + 5 0.927312 1 Ar px 7 0.322065 1 Ar pz + 6 -0.182310 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-9.597814D+00 + MO Center= 2.2D-17, -3.5D-19, -7.9D-18, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.637801 1 Ar px 7 0.578804 1 Ar pz - 6 0.505040 1 Ar py - - Vector 6 Occ=2.000000D+00 E=-1.309567D+00 - MO Center= 1.1D-16, 1.0D-17, -3.3D-16, r^2= 6.5D-01 + 7 0.901266 1 Ar pz 6 0.354032 1 Ar py + 5 -0.243416 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.309567D+00 + MO Center= 1.2D-16, 3.4D-17, -1.2D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.630691 1 Ar s 4 0.450682 1 Ar s 2 0.387595 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-6.288759D-01 - MO Center= 1.5D-16, -6.2D-17, 1.0D-16, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-6.288759D-01 + MO Center= 8.1D-17, -8.2D-17, 3.6D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.658977 1 Ar px 9 -0.418319 1 Ar py - 11 0.267440 1 Ar px 5 -0.253475 1 Ar px - 10 0.241691 1 Ar pz 12 -0.169771 1 Ar py - 6 0.160906 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-6.288759D-01 - MO Center= 1.6D-16, 1.4D-16, 4.1D-17, r^2= 9.3D-01 + 10 0.786189 1 Ar pz 13 0.319068 1 Ar pz + 7 -0.302407 1 Ar pz 8 0.201712 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-6.288759D-01 + MO Center= 8.5D-17, -5.5D-17, 2.4D-18, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.656336 1 Ar py 8 0.466963 1 Ar px - 12 0.266368 1 Ar py 6 -0.252460 1 Ar py - 11 0.189513 1 Ar px 5 -0.179617 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-6.288759D-01 - MO Center= -4.6D-17, 9.1D-17, 4.1D-16, r^2= 9.3D-01 + 8 0.701784 1 Ar px 9 0.396992 1 Ar py + 11 0.284813 1 Ar px 5 -0.269941 1 Ar px + 12 0.161115 1 Ar py 6 -0.152703 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-6.288759D-01 + MO Center= 9.5D-18, -4.3D-18, 8.2D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.768386 1 Ar pz 13 0.311843 1 Ar pz - 7 -0.295560 1 Ar pz 9 0.248771 1 Ar py - + 9 0.707939 1 Ar py 8 -0.366698 1 Ar px + 12 0.287311 1 Ar py 6 -0.272309 1 Ar py + 10 0.178913 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 5.732439D-01 - MO Center= -2.2D-16, -4.2D-17, -1.4D-15, r^2= 2.5D+00 + MO Center= -1.4D-16, 8.8D-16, -2.3D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.194056 1 Ar pz 10 -1.045643 1 Ar pz - 7 0.289323 1 Ar pz 11 0.200085 1 Ar px - 8 -0.175216 1 Ar px - + 12 1.122924 1 Ar py 9 -0.983353 1 Ar py + 13 -0.376120 1 Ar pz 10 0.329371 1 Ar pz + 6 0.272088 1 Ar py 11 -0.258397 1 Ar px + 8 0.226280 1 Ar px + Vector 11 Occ=0.000000D+00 E= 5.732439D-01 - MO Center= -6.2D-16, 1.4D-16, -6.2D-17, r^2= 2.5D+00 + MO Center= 2.7D-16, -2.5D-16, -8.6D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.168953 1 Ar px 8 -1.023661 1 Ar px - 5 0.283241 1 Ar px 12 -0.263127 1 Ar py - 9 0.230422 1 Ar py 13 -0.183047 1 Ar pz - 10 0.160296 1 Ar pz - + 13 1.130480 1 Ar pz 10 -0.989969 1 Ar pz + 11 -0.311389 1 Ar px 12 0.306996 1 Ar py + 7 0.273918 1 Ar pz 8 0.272686 1 Ar px + 9 -0.268839 1 Ar py + Vector 12 Occ=0.000000D+00 E= 5.732439D-01 - MO Center= -1.5D-16, -3.3D-16, -7.9D-18, r^2= 2.5D+00 + MO Center= -8.8D-16, -3.3D-16, -2.0D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.181765 1 Ar py 9 -1.034880 1 Ar py - 6 0.286345 1 Ar py 11 0.250416 1 Ar px - 8 -0.219291 1 Ar px - + 11 1.142568 1 Ar px 8 -1.000555 1 Ar px + 12 0.337621 1 Ar py 9 -0.295658 1 Ar py + 5 0.276848 1 Ar px 13 0.223034 1 Ar pz + 10 -0.195312 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 6.794654D-01 - MO Center= 7.9D-16, 1.5D-16, 1.1D-15, r^2= 1.8D+00 + MO Center= 8.9D-16, -4.7D-16, 1.3D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.973295 1 Ar s 3 -1.261705 1 Ar s 14 -0.293538 1 Ar dxx 17 -0.293538 1 Ar dyy 19 -0.293538 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.149393D+00 - MO Center= 3.2D-16, -1.5D-16, 7.2D-17, r^2= 5.8D-01 + MO Center= 7.8D-17, -1.9D-16, 7.0D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.623064 1 Ar dxy 16 -0.586130 1 Ar dxz - + 17 0.905511 1 Ar dyy 14 -0.817399 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 1.149393D+00 - MO Center= -5.3D-17, 9.8D-17, 2.6D-16, r^2= 5.8D-01 + MO Center= -3.8D-17, 8.3D-19, 3.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.621613 1 Ar dxz 15 0.593358 1 Ar dxy - + 19 0.995652 1 Ar dzz 14 -0.574013 1 Ar dxx + 17 -0.421640 1 Ar dyy + Vector 16 Occ=0.000000D+00 E= 1.149393D+00 - MO Center= -1.8D-17, -1.8D-16, 8.5D-18, r^2= 5.8D-01 + MO Center= 3.7D-17, 2.3D-17, 1.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.721708 1 Ar dyz 16 0.156144 1 Ar dxz - + 15 1.585081 1 Ar dxy 18 0.678186 1 Ar dyz + 16 -0.150113 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 1.149393D+00 - MO Center= 6.4D-17, 1.6D-18, 2.4D-17, r^2= 5.8D-01 + MO Center= 8.4D-17, -7.7D-18, 2.0D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.910638 1 Ar dzz 14 -0.811451 1 Ar dxx - + 16 1.550083 1 Ar dxz 18 -0.642033 1 Ar dyz + 15 0.423223 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 1.149393D+00 - MO Center= 2.9D-17, -2.1D-16, -2.9D-17, r^2= 5.8D-01 + MO Center= -1.9D-17, 3.0D-17, 5.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.994223 1 Ar dyy 14 -0.582307 1 Ar dxx - 19 -0.411917 1 Ar dzz - + 18 1.457574 1 Ar dyz 16 0.755115 1 Ar dxz + 15 -0.552399 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.609166D+00 - MO Center= 2.9D-18, -1.3D-17, -4.8D-18, r^2= 6.3D-01 + MO Center= 3.0D-18, 1.5D-17, -1.3D-17, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.853606 1 Ar s 14 -2.019747 1 Ar dxx 17 -2.019747 1 Ar dyy 19 -2.019747 1 Ar dzz 4 0.881050 1 Ar s 2 0.673827 1 Ar s 1 -0.196621 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.186194D+02 + MO Center= -9.5D-19, 1.5D-18, -3.8D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996424 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.234349D+01 + MO Center= 5.2D-18, 2.7D-18, 1.8D-17, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.053394 1 Ar s 1 -0.313793 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.597814D+00 + MO Center= -2.2D-18, 1.1D-17, -1.6D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.948167 1 Ar px 7 -0.306472 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-9.597814D+00 + MO Center= -1.8D-17, 3.4D-17, -1.9D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.929164 1 Ar py 7 -0.361193 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-9.597814D+00 + MO Center= -1.6D-18, -1.6D-17, -7.3D-18, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.878911 1 Ar pz 6 0.359999 1 Ar py + 5 0.307874 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.309567D+00 + MO Center= 4.3D-16, -1.1D-17, 1.1D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.630691 1 Ar s 4 0.450682 1 Ar s + 2 0.387595 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-6.288759D-01 + MO Center= -7.0D-17, 3.2D-17, -8.2D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.730044 1 Ar pz 9 0.344021 1 Ar py + 13 0.296282 1 Ar pz 7 -0.280811 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-6.288759D-01 + MO Center= -1.4D-16, -1.1D-16, 7.0D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.594794 1 Ar px 9 0.459417 1 Ar py + 10 -0.320642 1 Ar pz 11 0.241392 1 Ar px + 5 -0.228787 1 Ar px 12 0.186450 1 Ar py + 6 -0.176715 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-6.288759D-01 + MO Center= -1.8D-16, 1.4D-16, -1.6D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.581585 1 Ar py 8 0.545467 1 Ar px + 12 -0.236031 1 Ar py 6 0.223707 1 Ar py + 11 0.221373 1 Ar px 5 -0.209814 1 Ar px + 10 0.178550 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 5.732439D-01 + MO Center= -3.1D-17, -4.6D-16, 3.6D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.202311 1 Ar py 9 -1.052872 1 Ar py + 6 0.291323 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 5.732439D-01 + MO Center= 4.0D-16, -4.7D-17, -7.1D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.111646 1 Ar pz 10 -0.973477 1 Ar pz + 11 -0.472639 1 Ar px 8 0.413893 1 Ar px + 7 0.269355 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 5.732439D-01 + MO Center= -2.7D-16, 5.5D-17, -1.4D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.106474 1 Ar px 8 -0.968947 1 Ar px + 13 0.480953 1 Ar pz 10 -0.421174 1 Ar pz + 5 0.268102 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 6.794654D-01 + MO Center= -6.7D-17, 5.4D-16, 7.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.973295 1 Ar s 3 -1.261705 1 Ar s + 14 -0.293538 1 Ar dxx 17 -0.293538 1 Ar dyy + 19 -0.293538 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.149393D+00 + MO Center= 4.9D-17, -3.1D-17, 1.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.997941 1 Ar dxx 17 -0.543330 1 Ar dyy + 19 -0.454611 1 Ar dzz + + Vector 15 Occ=0.000000D+00 E= 1.149393D+00 + MO Center= -3.2D-18, -9.3D-17, -1.9D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.889180 1 Ar dzz 17 0.838843 1 Ar dyy + + Vector 16 Occ=0.000000D+00 E= 1.149393D+00 + MO Center= 1.3D-17, -3.9D-17, 3.3D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.275776 1 Ar dxy 16 -1.011917 1 Ar dxz + 18 0.588023 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.149393D+00 + MO Center= -1.2D-16, -1.6D-16, 5.8D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.350600 1 Ar dyz 16 1.061712 1 Ar dxz + 15 0.219486 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.149393D+00 + MO Center= -1.4D-16, 1.0D-16, 5.3D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.148739 1 Ar dxy 16 0.918754 1 Ar dxz + 18 -0.910278 1 Ar dyz + + Vector 19 Occ=0.000000D+00 E= 4.609166D+00 + MO Center= 8.1D-18, -2.7D-18, 6.2D-19, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.853606 1 Ar s 14 -2.019747 1 Ar dxx + 17 -2.019747 1 Ar dyy 19 -2.019747 1 Ar dzz + 4 0.881050 1 Ar s 2 0.673827 1 Ar s + 1 -0.196621 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.3s wall: 1.3s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 10 + overlap 1.000 1.000 0.941 0.794 0.847 1.000 0.850 0.962 0.868 0.905 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 18 17 19 + overlap 0.976 0.907 1.000 0.847 0.844 0.859 0.831 0.883 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.77E-4 1.78E-4 1.80E-4 4.49E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.20E-2 2.32E-2 2.40E-2 2.52E-2 2.52E-2 2.53E-2 2.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.18 0.18 0.18 0.18 0.18 0.18 4.54E-2 0.0 0.0 0.0 +dft:xcrho 28 38 44 5.30E-2 5.47E-2 5.60E-2 5.19E-2 5.45E-2 5.71E-2 1.30E-3 0.0 0.0 0.0 +dft:tabcd 28 38 44 3.50E-2 3.52E-2 3.60E-2 3.42E-2 3.50E-2 3.57E-2 8.11E-4 0.0 0.0 0.0 +dft:ebf 28 38 44 1.20E-2 1.47E-2 1.70E-2 1.36E-2 1.41E-2 1.44E-2 3.28E-4 0.0 0.0 0.0 +dft:excf 28 38 44 4.40E-2 4.65E-2 4.90E-2 4.53E-2 4.71E-2 4.95E-2 1.12E-3 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 5.75E-4 5.75E-4 5.75E-4 6.39E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.84E-5 2.98E-5 3.22E-5 8.05E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 1.00E-3 1.00E-3 1.00E-3 7.75E-4 7.76E-4 7.77E-4 9.71E-5 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.00E-3 3.00E-3 2.73E-3 2.73E-3 2.74E-3 6.84E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.18 0.18 0.18 0.18 0.18 0.18 4.55E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 3.00E-3 3.75E-3 4.00E-3 1.72E-3 1.77E-3 1.79E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 7.25E-3 9.00E-3 9.70E-3 9.73E-3 9.74E-3 9.74E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.21 0.22 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 +dft:total 1 1 1 0.22 0.23 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.54D+02 + with a timing overhead of 7.62D-05s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm06-2x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F T F F F 1.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -16930,12 +25384,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M06-2X Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -16947,7 +25401,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16962,7 +25416,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16971,18 +25425,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-2X Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -16991,193 +25439,475 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 8.9 + Time prior to 1st pass: 8.9 - Time after variat. SCF: 66.6 - Time prior to 1st pass: 66.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.6057742878 -5.28D+02 4.14D-03 4.62D-03 66.9 - d= 0,ls=0.0,diis 2 -527.6062997814 -5.25D-04 8.34D-04 3.10D-04 67.2 - d= 0,ls=0.0,diis 3 -527.6063284190 -2.86D-05 3.76D-05 5.27D-07 67.5 - d= 0,ls=0.0,diis 4 -527.6063284525 -3.35D-08 3.95D-06 3.79D-09 67.8 + d= 0,ls=0.0,diis 1 -527.6057742907 -5.28D+02 2.07D-03 1.15D-03 8.9 + 2.07D-03 1.15D-03 + d= 0,ls=0.0,diis 2 -527.6062997841 -5.25D-04 4.17D-04 7.75D-05 8.9 + 4.17D-04 7.75D-05 + d= 0,ls=0.0,diis 3 -527.6063284187 -2.86D-05 1.88D-05 1.32D-07 9.0 + 1.88D-05 1.32D-07 + d= 0,ls=0.0,diis 4 -527.6063284523 -3.35D-08 1.98D-06 9.47D-10 9.0 + 1.98D-06 9.47D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.606328452531 - One electron energy = -728.464147987501 - Coulomb energy = 231.884522469763 - Exchange-Corr. energy = -31.026702934793 + Total DFT energy = -527.606328452257 + One electron energy = -728.464147998038 + Coulomb energy = 231.884522481577 + Exchange-Corr. energy = -31.026702935797 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000111154 - Total iterative time = 1.2s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.186367D+02 - MO Center= 2.2D-18, 5.4D-20, -4.8D-19, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.186367D+02 + MO Center= -3.6D-19, 1.2D-18, -4.8D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996357 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.235000D+01 - MO Center= -5.9D-17, 7.6D-17, -1.1D-16, r^2= 5.6D-02 + + Vector 2 Occ=1.000000D+00 E=-1.235000D+01 + MO Center= 2.8D-17, 1.8D-17, 1.5D-16, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.052817 1 Ar s 1 -0.313746 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.608597D+00 - MO Center= 2.9D-17, -5.9D-18, 1.4D-17, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-9.608597D+00 + MO Center= -4.1D-17, 2.6D-17, -3.4D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.990791 1 Ar px - - Vector 4 Occ=2.000000D+00 E=-9.608597D+00 - MO Center= -8.1D-18, 6.6D-18, -1.1D-17, r^2= 4.9D-02 + 5 0.689412 1 Ar px 7 0.548335 1 Ar pz + 6 -0.469414 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-9.608597D+00 + MO Center= 3.6D-17, 3.9D-17, -9.0D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.839368 1 Ar py 7 0.528778 1 Ar pz - - Vector 5 Occ=2.000000D+00 E=-9.608597D+00 - MO Center= 1.1D-17, -4.9D-17, 8.1D-17, r^2= 4.9D-02 + 7 -0.729955 1 Ar pz 5 0.668448 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-9.608597D+00 + MO Center= -2.4D-17, -2.5D-17, -2.4D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.846426 1 Ar pz 6 -0.526682 1 Ar py - - Vector 6 Occ=2.000000D+00 E=-1.313373D+00 - MO Center= -7.9D-17, -2.0D-16, 3.0D-17, r^2= 6.6D-01 + 6 0.871382 1 Ar py 7 0.403490 1 Ar pz + 5 0.272394 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.313373D+00 + MO Center= -7.6D-17, 8.4D-17, -2.3D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.634114 1 Ar s 4 0.454637 1 Ar s 2 0.389500 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-6.288039D-01 - MO Center= 3.2D-16, 1.6D-16, 5.2D-17, r^2= 9.2D-01 + + Vector 7 Occ=1.000000D+00 E=-6.288039D-01 + MO Center= -1.4D-18, -2.5D-16, -1.1D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.774397 1 Ar px 11 0.311029 1 Ar px - 5 -0.298184 1 Ar px 9 0.265837 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-6.288039D-01 - MO Center= -3.3D-17, 1.0D-16, -3.3D-16, r^2= 9.2D-01 + 9 0.744052 1 Ar py 10 -0.342909 1 Ar pz + 12 0.298841 1 Ar py 6 -0.286499 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-6.288039D-01 + MO Center= 2.2D-16, 6.6D-17, 5.3D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.726648 1 Ar py 10 -0.294425 1 Ar pz - 12 0.291851 1 Ar py 6 -0.279798 1 Ar py - 8 -0.237874 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-6.288039D-01 - MO Center= -1.2D-16, 4.9D-17, 1.0D-16, r^2= 9.2D-01 + 8 0.648362 1 Ar px 10 0.457967 1 Ar pz + 11 0.260408 1 Ar px 5 -0.249653 1 Ar px + 9 0.202929 1 Ar py 13 0.183938 1 Ar pz + 7 -0.176341 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-6.288039D-01 + MO Center= 5.1D-18, 7.3D-17, 1.7D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.763986 1 Ar pz 13 0.306848 1 Ar pz - 7 -0.294175 1 Ar pz 9 0.269445 1 Ar py - + 10 0.586487 1 Ar pz 8 -0.500826 1 Ar px + 9 0.276574 1 Ar py 13 0.235557 1 Ar pz + 7 -0.225828 1 Ar pz 11 -0.201152 1 Ar px + 5 0.192844 1 Ar px + Vector 10 Occ=0.000000D+00 E= 5.853044D-01 - MO Center= -1.0D-15, -2.5D-16, 1.4D-17, r^2= 2.5D+00 + MO Center= -2.8D-16, -2.1D-16, -3.0D-18, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.179892 1 Ar px 8 -1.030981 1 Ar px - 5 0.285423 1 Ar px 12 0.269042 1 Ar py - 9 -0.235086 1 Ar py - + 12 0.954603 1 Ar py 9 -0.834125 1 Ar py + 11 0.696208 1 Ar px 8 -0.608341 1 Ar px + 13 -0.273681 1 Ar pz 10 0.239140 1 Ar pz + 6 0.230924 1 Ar py 5 0.168417 1 Ar px + Vector 11 Occ=0.000000D+00 E= 5.853044D-01 - MO Center= -5.4D-17, 1.1D-16, 1.0D-16, r^2= 2.5D+00 + MO Center= -9.2D-16, 6.1D-16, -7.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.075474 1 Ar py 9 -0.939741 1 Ar py - 13 0.519680 1 Ar pz 10 -0.454093 1 Ar pz - 6 0.260163 1 Ar py 11 -0.210147 1 Ar px - 8 0.183625 1 Ar px - + 11 0.879926 1 Ar px 8 -0.768873 1 Ar px + 13 0.710422 1 Ar pz 10 -0.620761 1 Ar pz + 12 -0.438070 1 Ar py 9 0.382782 1 Ar py + 5 0.212859 1 Ar px 7 0.171855 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 5.853044D-01 - MO Center= 8.9D-18, 4.7D-17, -2.9D-16, r^2= 2.5D+00 + MO Center= 1.2D-16, -1.9D-16, -3.5D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.092914 1 Ar pz 10 -0.954980 1 Ar pz - 12 -0.491778 1 Ar py 9 0.429712 1 Ar py - 7 0.264382 1 Ar pz 11 0.185921 1 Ar px - 8 -0.162457 1 Ar px - + 13 0.944073 1 Ar pz 10 -0.824924 1 Ar pz + 12 0.606384 1 Ar py 9 -0.529854 1 Ar py + 11 -0.460324 1 Ar px 8 0.402228 1 Ar px + 7 0.228377 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 6.897142D-01 - MO Center= 1.1D-15, -9.8D-18, 2.4D-16, r^2= 1.7D+00 + MO Center= 7.5D-16, -1.0D-16, 9.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.970166 1 Ar s 3 -1.273481 1 Ar s 14 -0.287845 1 Ar dxx 17 -0.287845 1 Ar dyy 19 -0.287845 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.166726D+00 - MO Center= -5.4D-17, 7.3D-17, -6.1D-18, r^2= 5.8D-01 + MO Center= 7.3D-17, -8.0D-17, 5.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.692703 1 Ar dxy 16 -0.327782 1 Ar dxz - 18 -0.162987 1 Ar dyz - + 19 0.998259 1 Ar dzz 17 -0.539428 1 Ar dyy + 14 -0.458831 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 1.166726D+00 - MO Center= -1.0D-17, 2.7D-17, -9.0D-17, r^2= 5.8D-01 + MO Center= 4.7D-17, 3.6D-17, -1.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.691861 1 Ar dyz 16 -0.354845 1 Ar dxz - + 18 1.165324 1 Ar dyz 16 1.134324 1 Ar dxz + 15 -0.287500 1 Ar dxy 17 0.270690 1 Ar dyy + 14 -0.250293 1 Ar dxx + Vector 16 Occ=0.000000D+00 E= 1.166726D+00 - MO Center= -1.1D-16, -2.0D-17, 5.5D-17, r^2= 5.8D-01 + MO Center= -1.5D-16, -1.6D-16, 8.2D-19, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.662936 1 Ar dxz 15 0.352822 1 Ar dxy - 18 0.327579 1 Ar dyz - + 14 0.851838 1 Ar dxx 17 -0.796672 1 Ar dyy + 16 0.386622 1 Ar dxz 18 0.323787 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 1.166726D+00 - MO Center= -1.2D-18, -2.1D-16, -1.4D-17, r^2= 5.8D-01 + MO Center= 4.7D-16, -8.0D-17, 1.3D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.982303 1 Ar dyy 14 -0.651891 1 Ar dxx - 19 -0.330412 1 Ar dzz - + 15 1.669568 1 Ar dxy 18 0.457258 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 1.166726D+00 - MO Center= -6.1D-17, 8.0D-18, -1.7D-17, r^2= 5.8D-01 + MO Center= 1.0D-16, -8.8D-17, 4.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.942758 1 Ar dzz 14 -0.758149 1 Ar dxx - 17 -0.184609 1 Ar dyy - + 16 1.249739 1 Ar dxz 18 -1.151491 1 Ar dyz + 15 0.332663 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.621288D+00 - MO Center= 7.1D-18, -3.0D-17, -1.4D-17, r^2= 6.3D-01 + MO Center= 1.0D-18, -2.7D-18, 1.3D-17, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.849201 1 Ar s 14 -2.020589 1 Ar dxx 17 -2.020589 1 Ar dyy 19 -2.020589 1 Ar dzz 4 0.886006 1 Ar s 2 0.673684 1 Ar s 1 -0.196426 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.186367D+02 + MO Center= 7.0D-19, -8.4D-19, -1.4D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996357 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.235000D+01 + MO Center= -1.2D-17, 6.6D-17, 4.0D-17, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.052817 1 Ar s 1 -0.313746 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.608597D+00 + MO Center= 1.6D-17, -1.0D-17, -1.5D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.818076 1 Ar pz 6 -0.468667 1 Ar py + 5 0.327739 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-9.608597D+00 + MO Center= -4.0D-17, -6.7D-17, -1.3D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.835714 1 Ar py 5 0.459369 1 Ar px + 7 0.294739 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-9.608597D+00 + MO Center= 2.1D-17, 1.3D-17, -3.0D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.823333 1 Ar px 7 -0.490092 1 Ar pz + 6 -0.279718 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-1.313373D+00 + MO Center= 4.8D-17, -2.7D-17, -7.2D-17, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.634114 1 Ar s 4 0.454637 1 Ar s + 2 0.389500 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-6.288039D-01 + MO Center= -4.0D-17, -3.3D-17, 1.4D-18, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.733932 1 Ar py 8 -0.298394 1 Ar px + 12 0.294777 1 Ar py 6 -0.282603 1 Ar py + 10 -0.208785 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-6.288039D-01 + MO Center= -7.0D-17, -4.4D-17, 1.4D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.771891 1 Ar pz 13 0.310023 1 Ar pz + 7 -0.297219 1 Ar pz 8 -0.247658 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-6.288039D-01 + MO Center= 2.0D-16, 5.5D-17, 7.9D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.721743 1 Ar px 9 0.344230 1 Ar py + 11 0.289881 1 Ar px 5 -0.277909 1 Ar px + 10 0.178547 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 5.853044D-01 + MO Center= 1.3D-17, 2.9D-16, -7.2D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.210593 1 Ar py 9 -1.057807 1 Ar py + 6 0.292849 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 5.853044D-01 + MO Center= -7.5D-16, 1.6D-17, -2.6D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.152030 1 Ar px 8 -1.006635 1 Ar px + 13 0.372111 1 Ar pz 10 -0.325148 1 Ar pz + 5 0.278683 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 5.853044D-01 + MO Center= 3.1D-16, 8.4D-17, -8.5D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.154232 1 Ar pz 10 -1.008559 1 Ar pz + 11 -0.372178 1 Ar px 8 0.325207 1 Ar px + 7 0.279215 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 6.897142D-01 + MO Center= 4.0D-16, -2.6D-16, 1.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.970166 1 Ar s 3 -1.273481 1 Ar s + 14 -0.287845 1 Ar dxx 17 -0.287845 1 Ar dyy + 19 -0.287845 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.166726D+00 + MO Center= 8.1D-17, -1.5D-17, -7.9D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.954593 1 Ar dzz 14 -0.724111 1 Ar dxx + 17 -0.230481 1 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.166726D+00 + MO Center= 4.9D-17, -1.9D-16, 2.3D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.956225 1 Ar dyy 14 -0.662233 1 Ar dxx + 19 -0.293992 1 Ar dzz 15 0.258769 1 Ar dxy + 18 -0.230429 1 Ar dyz + + Vector 16 Occ=0.000000D+00 E= 1.166726D+00 + MO Center= 2.8D-17, 6.0D-17, 2.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.325344 1 Ar dxy 18 1.112968 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.166726D+00 + MO Center= -8.8D-18, 4.5D-17, 1.5D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.568770 1 Ar dxz 18 -0.571544 1 Ar dyz + 15 0.433306 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.166726D+00 + MO Center= -1.3D-16, -6.4D-17, 8.0D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.168888 1 Ar dyz 15 -0.992295 1 Ar dxy + 16 0.730096 1 Ar dxz 14 -0.169971 1 Ar dxx + 17 0.170633 1 Ar dyy + + Vector 19 Occ=0.000000D+00 E= 4.621288D+00 + MO Center= 5.7D-18, -9.9D-18, -5.4D-19, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.849201 1 Ar s 14 -2.020589 1 Ar dxx + 17 -2.020589 1 Ar dyy 19 -2.020589 1 Ar dzz + 4 0.886006 1 Ar s 2 0.673684 1 Ar s + 1 -0.196426 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.3s wall: 1.3s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 9 8 10 + overlap 1.000 1.000 0.898 0.875 0.976 1.000 0.916 0.923 0.908 0.817 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 18 15 16 17 19 + overlap 0.890 0.862 1.000 0.938 0.884 0.914 0.908 0.919 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.76E-4 1.78E-4 1.81E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.20E-2 2.37E-2 2.50E-2 2.54E-2 2.55E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.17 0.18 0.18 0.18 0.18 0.18 4.51E-2 0.0 0.0 0.0 +dft:xcrho 24 38 52 5.20E-2 5.47E-2 5.90E-2 5.35E-2 5.45E-2 5.56E-2 1.07E-3 0.0 0.0 0.0 +dft:tabcd 24 38 52 3.20E-2 3.47E-2 3.70E-2 3.34E-2 3.53E-2 3.75E-2 7.21E-4 0.0 0.0 0.0 +dft:ebf 24 38 52 1.30E-2 1.40E-2 1.50E-2 1.36E-2 1.40E-2 1.47E-2 2.82E-4 0.0 0.0 0.0 +dft:excf 24 38 52 4.40E-2 4.65E-2 4.80E-2 4.54E-2 4.71E-2 4.90E-2 9.43E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 5.75E-4 5.76E-4 5.78E-4 6.42E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.93E-5 3.10E-5 3.22E-5 8.05E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 7.72E-4 7.73E-4 7.74E-4 9.68E-5 0.0 0.0 0.0 +dft:diis 4 4 4 9.99E-4 9.99E-4 1.00E-3 2.73E-3 2.73E-3 2.73E-3 6.82E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.17 0.18 0.18 0.18 0.18 0.18 4.52E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 3.00E-3 3.00E-3 3.00E-3 1.73E-3 1.78E-3 1.80E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 7.00E-3 1.00E-2 9.76E-3 9.80E-3 9.81E-3 9.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.21 0.21 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 +dft:total 1 1 1 0.22 0.22 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.54D+02 + with a timing overhead of 1.02D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm06-hf uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F T F F F 1.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17195,12 +25925,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M06-HF Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -17212,7 +25942,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17227,7 +25957,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17236,18 +25966,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-HF Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -17256,194 +25980,473 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 9.1 + Time prior to 1st pass: 9.1 - Time after variat. SCF: 67.9 - Time prior to 1st pass: 67.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.6749468639 -5.28D+02 6.32D-03 1.28D-02 68.2 - d= 0,ls=0.0,diis 2 -527.6761622996 -1.22D-03 1.05D-03 5.04D-04 68.5 - d= 0,ls=0.0,diis 3 -527.6762009039 -3.86D-05 1.32D-04 4.65D-06 68.8 - d= 0,ls=0.0,diis 4 -527.6762016714 -7.67D-07 2.55D-05 1.30D-07 69.1 - d= 0,ls=0.0,diis 5 -527.6762016898 -1.84D-08 1.19D-06 4.61D-10 69.4 + d= 0,ls=0.0,diis 1 -527.6749468545 -5.28D+02 3.16D-03 3.21D-03 9.1 + 3.16D-03 3.21D-03 + d= 0,ls=0.0,diis 2 -527.6761622911 -1.22D-03 5.26D-04 1.26D-04 9.2 + 5.26D-04 1.26D-04 + d= 0,ls=0.0,diis 3 -527.6762009037 -3.86D-05 6.61D-05 1.16D-06 9.2 + 6.61D-05 1.16D-06 + d= 0,ls=0.0,diis 4 -527.6762016711 -7.67D-07 1.27D-05 3.25D-08 9.3 + 1.27D-05 3.25D-08 + d= 0,ls=0.0,diis 5 -527.6762016895 -1.84D-08 5.96D-07 1.15D-10 9.3 + 5.96D-07 1.15D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.676201689785 - One electron energy = -728.573485711746 - Coulomb energy = 231.999285199036 - Exchange-Corr. energy = -31.102001177076 + Total DFT energy = -527.676201689506 + One electron energy = -728.573485710588 + Coulomb energy = 231.999285198219 + Exchange-Corr. energy = -31.102001177138 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000108131 - Total iterative time = 1.5s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.186711D+02 - MO Center= -3.5D-19, 1.1D-18, 1.6D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.186711D+02 + MO Center= 7.9D-19, 1.1D-18, -1.6D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996285 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.235614D+01 - MO Center= 7.8D-17, 7.1D-19, 2.8D-17, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.235614D+01 + MO Center= 3.3D-17, -3.8D-17, -5.7D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.051609 1 Ar s 1 -0.313512 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.623610D+00 - MO Center= -9.0D-17, 2.4D-17, -4.8D-17, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-9.623610D+00 + MO Center= 5.4D-17, 1.6D-17, 2.9D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.919070 1 Ar px 6 -0.376967 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-9.623610D+00 - MO Center= -4.8D-17, 8.6D-18, -5.5D-17, r^2= 4.9D-02 + 5 0.882097 1 Ar px 7 0.465994 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-9.623610D+00 + MO Center= -1.6D-17, 1.8D-17, 4.8D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.772248 1 Ar py 7 0.576864 1 Ar pz - 5 0.257818 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-9.623610D+00 - MO Center= 1.2D-17, 1.9D-18, -2.7D-18, r^2= 4.9D-02 + 7 0.878114 1 Ar pz 5 -0.461576 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-9.623610D+00 + MO Center= -1.3D-17, 2.6D-17, 7.5D-18, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.808716 1 Ar pz 6 -0.507087 1 Ar py - 5 -0.290600 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-1.321169D+00 - MO Center= 2.4D-17, -3.9D-17, 2.6D-16, r^2= 6.6D-01 + 6 0.991854 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-1.321169D+00 + MO Center= -1.2D-16, -8.5D-18, 4.7D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.643068 1 Ar s 4 0.469122 1 Ar s 2 0.393582 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-6.348235D-01 - MO Center= -7.3D-17, -2.1D-16, -7.0D-17, r^2= 9.2D-01 + + Vector 7 Occ=1.000000D+00 E=-6.348235D-01 + MO Center= 6.7D-17, 1.2D-16, -4.8D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.562106 1 Ar py 10 0.465144 1 Ar pz - 8 0.381402 1 Ar px 12 0.221575 1 Ar py - 6 -0.216604 1 Ar py 13 0.183354 1 Ar pz - 7 -0.179240 1 Ar pz 11 0.150344 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-6.348235D-01 - MO Center= -5.5D-18, 1.0D-16, -1.1D-16, r^2= 9.2D-01 + 9 0.789923 1 Ar py 12 0.311378 1 Ar py + 6 -0.304392 1 Ar py 8 0.223929 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-6.348235D-01 + MO Center= -6.8D-18, 1.9D-16, -6.1D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.624545 1 Ar px 9 -0.522869 1 Ar py - 11 0.246188 1 Ar px 5 -0.240664 1 Ar px - 12 -0.206108 1 Ar py 6 0.201484 1 Ar py - - Vector 9 Occ=2.000000D+00 E=-6.348235D-01 - MO Center= 2.0D-18, -4.8D-17, -1.9D-16, r^2= 9.2D-01 + 8 0.696906 1 Ar px 10 0.405464 1 Ar pz + 11 0.274712 1 Ar px 5 -0.268548 1 Ar px + 9 -0.166469 1 Ar py 13 0.159829 1 Ar pz + 7 -0.156243 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-6.348235D-01 + MO Center= 1.2D-16, -1.9D-16, -2.4D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.668647 1 Ar pz 8 -0.377182 1 Ar px - 9 -0.297380 1 Ar py 13 0.263572 1 Ar pz - 7 -0.257659 1 Ar pz - + 10 0.713947 1 Ar pz 8 -0.376787 1 Ar px + 13 0.281429 1 Ar pz 7 -0.275115 1 Ar pz + 9 0.161558 1 Ar py + Vector 10 Occ=0.000000D+00 E= 6.060011D-01 - MO Center= 3.7D-17, -2.9D-16, -1.7D-16, r^2= 2.5D+00 + MO Center= -3.4D-16, 2.3D-16, -2.8D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.182997 1 Ar py 9 -1.029652 1 Ar py - 6 0.285196 1 Ar py 13 0.213075 1 Ar pz - 10 -0.185455 1 Ar pz 11 0.170182 1 Ar px - + 11 0.913340 1 Ar px 8 -0.794949 1 Ar px + 12 -0.581560 1 Ar py 13 0.549038 1 Ar pz + 9 0.506176 1 Ar py 10 -0.477869 1 Ar pz + 5 0.220187 1 Ar px + Vector 11 Occ=0.000000D+00 E= 6.060011D-01 - MO Center= 9.4D-17, -1.7D-16, 1.1D-15, r^2= 2.5D+00 + MO Center= -3.1D-16, -7.3D-16, -3.7D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.194167 1 Ar pz 10 -1.039374 1 Ar pz - 7 0.287888 1 Ar pz 12 -0.217825 1 Ar py - 9 0.189589 1 Ar py - + 12 1.051397 1 Ar py 9 -0.915110 1 Ar py + 13 0.465286 1 Ar pz 10 -0.404973 1 Ar pz + 11 0.389769 1 Ar px 8 -0.339245 1 Ar px + 6 0.253469 1 Ar py + Vector 12 Occ=0.000000D+00 E= 6.060011D-01 - MO Center= -1.6D-16, 1.2D-16, -1.8D-16, r^2= 2.5D+00 + MO Center= -3.6D-16, -1.0D-16, 4.3D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.201883 1 Ar px 8 -1.046089 1 Ar px - 5 0.289748 1 Ar px 12 -0.164058 1 Ar py - + 13 0.977708 1 Ar pz 10 -0.850972 1 Ar pz + 11 -0.698381 1 Ar px 8 0.607853 1 Ar px + 7 0.235704 1 Ar pz 12 -0.173775 1 Ar py + 5 -0.168365 1 Ar px 9 0.151249 1 Ar py + Vector 13 Occ=0.000000D+00 E= 6.961177D-01 - MO Center= 2.4D-16, 4.9D-16, -1.0D-15, r^2= 1.7D+00 + MO Center= 8.7D-16, 5.7D-16, 1.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.961364 1 Ar s 3 -1.304023 1 Ar s 14 -0.273649 1 Ar dxx 17 -0.273649 1 Ar dyy 19 -0.273649 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.187295D+00 - MO Center= -3.3D-16, -3.0D-16, 2.2D-16, r^2= 5.8D-01 + MO Center= 7.4D-17, 5.0D-17, 3.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.367837 1 Ar dxy 16 -1.046577 1 Ar dxz - + 15 1.246666 1 Ar dxy 18 -0.851659 1 Ar dyz + 16 0.846264 1 Ar dxz + Vector 15 Occ=0.000000D+00 E= 1.187295D+00 - MO Center= -3.0D-16, 2.4D-16, 2.8D-16, r^2= 5.8D-01 + MO Center= -2.8D-18, 5.4D-17, -1.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.377891 1 Ar dxz 15 1.028718 1 Ar dxy - + 19 -0.882688 1 Ar dzz 17 0.847579 1 Ar dyy + Vector 16 Occ=0.000000D+00 E= 1.187295D+00 - MO Center= 1.6D-18, 6.8D-17, 7.1D-18, r^2= 5.8D-01 + MO Center= 3.8D-17, -8.2D-17, -2.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.716192 1 Ar dyz 15 0.208940 1 Ar dxy - + 14 0.998268 1 Ar dxx 17 -0.528768 1 Ar dyy + 19 -0.469500 1 Ar dzz + Vector 17 Occ=0.000000D+00 E= 1.187295D+00 - MO Center= -5.9D-18, 4.2D-17, -1.4D-17, r^2= 5.8D-01 + MO Center= 5.9D-17, 3.4D-17, 6.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.971730 1 Ar dxx 17 -0.670242 1 Ar dyy - 19 -0.301488 1 Ar dzz - + 16 1.367256 1 Ar dxz 18 1.037976 1 Ar dyz + 15 -0.221475 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 1.187295D+00 - MO Center= -6.2D-17, -6.0D-17, -1.6D-16, r^2= 5.8D-01 + MO Center= -9.3D-17, -2.8D-17, 1.6D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.952148 1 Ar dzz 17 -0.732957 1 Ar dyy - 14 -0.219191 1 Ar dxx - + 15 1.180463 1 Ar dxy 18 1.093478 1 Ar dyz + 16 -0.640285 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.645734D+00 - MO Center= -1.0D-17, 2.6D-17, 3.4D-18, r^2= 6.4D-01 + MO Center= 1.1D-17, 1.3D-18, -5.0D-19, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.837548 1 Ar s 14 -2.022606 1 Ar dxx 17 -2.022606 1 Ar dyy 19 -2.022606 1 Ar dzz 4 0.897905 1 Ar s 2 0.673286 1 Ar s 1 -0.195850 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.186711D+02 + MO Center= 1.8D-19, -3.6D-20, 2.5D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996285 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.235614D+01 + MO Center= -1.5D-17, 5.6D-17, 1.7D-17, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051609 1 Ar s 1 -0.313512 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.623610D+00 + MO Center= 2.2D-17, -3.3D-17, 2.9D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.768553 1 Ar py 7 -0.535610 1 Ar pz + 5 -0.343593 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-9.623610D+00 + MO Center= 3.5D-17, 1.2D-17, -3.4D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.803266 1 Ar px 7 -0.589650 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-9.623610D+00 + MO Center= -1.0D-17, -2.0D-17, -2.1D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.634231 1 Ar py 7 0.600869 1 Ar pz + 5 0.481992 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.321169D+00 + MO Center= -1.5D-17, 7.7D-17, 1.4D-18, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.643068 1 Ar s 4 0.469122 1 Ar s + 2 0.393582 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-6.348235D-01 + MO Center= -1.6D-17, -3.5D-17, 7.2D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.542163 1 Ar pz 8 0.518205 1 Ar px + 9 0.339578 1 Ar py 13 0.213714 1 Ar pz + 7 -0.208919 1 Ar pz 11 0.204270 1 Ar px + 5 -0.199687 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-6.348235D-01 + MO Center= 1.1D-16, 1.5D-16, 6.1D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.698832 1 Ar py 10 -0.435221 1 Ar pz + 12 0.275471 1 Ar py 6 -0.269290 1 Ar py + 13 -0.171559 1 Ar pz 7 0.167710 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-6.348235D-01 + MO Center= -1.4D-16, -1.3D-16, 1.2D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.639724 1 Ar px 10 -0.440945 1 Ar pz + 9 -0.272233 1 Ar py 11 0.252171 1 Ar px + 5 -0.246514 1 Ar px 13 -0.173815 1 Ar pz + 7 0.169915 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 6.060011D-01 + MO Center= 3.5D-17, -5.4D-16, 3.4D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.212708 1 Ar py 9 -1.055510 1 Ar py + 6 0.292358 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 6.060011D-01 + MO Center= -9.4D-16, -2.3D-17, -2.3D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.182330 1 Ar px 8 -1.029070 1 Ar px + 5 0.285035 1 Ar px 13 0.274651 1 Ar pz + 10 -0.239049 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 6.060011D-01 + MO Center= 2.3D-16, -3.6D-17, -9.8D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.181242 1 Ar pz 10 -1.028123 1 Ar pz + 7 0.284772 1 Ar pz 11 -0.275385 1 Ar px + 8 0.239689 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 6.961177D-01 + MO Center= 6.2D-16, 5.8D-16, 1.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.961364 1 Ar s 3 -1.304023 1 Ar s + 14 -0.273649 1 Ar dxx 17 -0.273649 1 Ar dyy + 19 -0.273649 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.187295D+00 + MO Center= 1.5D-17, -3.5D-17, -2.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.396441 1 Ar dxz 18 0.874628 1 Ar dyz + 15 0.531677 1 Ar dxy + + Vector 15 Occ=0.000000D+00 E= 1.187295D+00 + MO Center= 6.5D-19, 1.5D-16, 3.0D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.883058 1 Ar dyy 19 -0.846170 1 Ar dzz + + Vector 16 Occ=0.000000D+00 E= 1.187295D+00 + MO Center= -4.0D-17, 4.4D-17, -1.3D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.991968 1 Ar dxx 19 -0.531438 1 Ar dzz + 17 -0.460530 1 Ar dyy + + Vector 17 Occ=0.000000D+00 E= 1.187295D+00 + MO Center= -8.1D-17, 7.0D-17, -8.6D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.177475 1 Ar dxy 16 -0.952418 1 Ar dxz + 18 0.812754 1 Ar dyz + + Vector 18 Occ=0.000000D+00 E= 1.187295D+00 + MO Center= -6.1D-17, 8.2D-17, 6.8D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.251239 1 Ar dyz 15 1.145822 1 Ar dxy + 16 0.347875 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.645734D+00 + MO Center= 6.4D-18, 4.3D-18, 2.9D-18, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.837548 1 Ar s 14 -2.022606 1 Ar dxx + 17 -2.022606 1 Ar dyy 19 -2.022606 1 Ar dzz + 4 0.897905 1 Ar s 2 0.673286 1 Ar s + 1 -0.195850 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.6s wall: 1.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 7 9 11 + overlap 1.000 1.000 0.720 0.887 0.743 1.000 0.852 0.774 0.885 0.826 + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 18 15 16 14 17 19 + overlap 0.845 0.908 1.000 0.929 0.995 0.989 0.900 0.961 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.25E-4 2.25E-4 4.51E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.42E-2 2.50E-2 2.54E-2 2.54E-2 2.54E-2 2.54E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.22 0.23 0.23 0.23 0.23 0.23 4.55E-2 0.0 0.0 0.0 +dft:xcrho 40 47 60 6.20E-2 6.57E-2 7.20E-2 6.45E-2 6.82E-2 7.19E-2 1.20E-3 0.0 0.0 0.0 +dft:tabcd 40 47 60 4.10E-2 4.30E-2 4.70E-2 4.27E-2 4.37E-2 4.60E-2 7.66E-4 0.0 0.0 0.0 +dft:ebf 40 47 60 1.80E-2 1.82E-2 1.90E-2 1.72E-2 1.76E-2 1.85E-2 3.08E-4 0.0 0.0 0.0 +dft:excf 40 47 60 5.60E-2 5.97E-2 6.30E-2 5.69E-2 5.90E-2 6.13E-2 1.02E-3 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.75E-3 3.00E-3 7.11E-4 7.13E-4 7.15E-4 6.50E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.84E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.65E-4 9.66E-4 9.66E-4 9.66E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 3.37E-3 3.37E-3 3.37E-3 6.75E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.22 0.23 0.23 0.23 0.23 0.23 4.56E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 2.50E-4 1.00E-3 2.13E-3 2.19E-3 2.22E-3 2.91E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 8.25E-3 1.00E-2 9.62E-3 9.66E-3 9.67E-3 9.67E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.26 0.26 0.27 0.27 0.27 0.27 0.27 0.0 0.0 0.0 +dft:total 1 1 1 0.27 0.27 0.28 0.28 0.28 0.28 0.28 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm08-hx uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F T F F F 1.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17461,12 +26464,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M08-HX Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -17478,7 +26481,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17493,7 +26496,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17502,18 +26505,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M08-HX Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -17522,197 +26519,478 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 9.4 + Time prior to 1st pass: 9.4 - Time after variat. SCF: 69.6 - Time prior to 1st pass: 69.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.1940084378 -5.27D+02 6.67D-03 6.12D-02 69.8 - d= 0,ls=0.0,diis 2 -527.1961041388 -2.10D-03 1.28D-03 7.20D-04 70.1 - d= 0,ls=0.0,diis 3 -527.1961396438 -3.55D-05 1.57D-04 9.10D-06 70.3 - d= 0,ls=0.0,diis 4 -527.1961407037 -1.06D-06 2.07D-05 1.58D-07 70.6 - d= 0,ls=0.0,diis 5 -527.1961407143 -1.07D-08 1.28D-06 4.11D-10 70.8 + d= 0,ls=0.0,diis 1 -527.1940084259 -5.27D+02 3.33D-03 1.53D-02 9.4 + 3.33D-03 1.53D-02 + d= 0,ls=0.0,diis 2 -527.1961041279 -2.10D-03 6.39D-04 1.80D-04 9.4 + 6.39D-04 1.80D-04 + d= 0,ls=0.0,diis 3 -527.1961396436 -3.55D-05 7.87D-05 2.27D-06 9.5 + 7.87D-05 2.27D-06 + d= 0,ls=0.0,diis 4 -527.1961407034 -1.06D-06 1.04D-05 3.95D-08 9.5 + 1.04D-05 3.95D-08 + d= 0,ls=0.0,diis 5 -527.1961407141 -1.07D-08 6.39D-07 1.03D-10 9.5 + 6.39D-07 1.03D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.196140714330 - One electron energy = -728.566040684571 - Coulomb energy = 232.005923627404 - Exchange-Corr. energy = -30.636023657163 + Total DFT energy = -527.196140714061 + One electron energy = -728.566040680224 + Coulomb energy = 232.005923623146 + Exchange-Corr. energy = -30.636023656984 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000108852 - Total iterative time = 1.3s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.186090D+02 - MO Center= 5.3D-18, 6.4D-18, 1.7D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.186090D+02 + MO Center= 2.6D-18, 2.9D-19, 1.7D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996367 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.237257D+01 - MO Center= -8.6D-17, -9.4D-17, -1.3D-16, r^2= 5.6D-02 + + Vector 2 Occ=1.000000D+00 E=-1.237257D+01 + MO Center= -5.7D-17, -1.3D-16, -9.1D-17, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.056178 1 Ar s 1 -0.314858 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.584025D+00 - MO Center= -7.4D-18, -5.0D-18, 1.5D-17, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-9.584025D+00 + MO Center= 8.4D-17, 2.3D-17, 1.6D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.716919 1 Ar pz 6 0.695095 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-9.584025D+00 - MO Center= 6.0D-17, -2.8D-17, -1.6D-17, r^2= 4.9D-02 + 5 0.957575 1 Ar px 6 0.231243 1 Ar py + 7 0.164646 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-9.584025D+00 + MO Center= -1.7D-17, 9.6D-17, 7.5D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.959779 1 Ar px 7 -0.205736 1 Ar pz - 6 -0.184472 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-9.584025D+00 - MO Center= 2.8D-17, 1.3D-16, 1.5D-16, r^2= 4.9D-02 + 7 0.806272 1 Ar pz 6 0.526178 1 Ar py + 5 -0.265696 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-9.584025D+00 + MO Center= 4.6D-18, 5.2D-17, -3.2D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.693070 1 Ar py 7 0.664253 1 Ar pz - 5 0.275598 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-1.324662D+00 - MO Center= -6.5D-16, -6.8D-16, -7.5D-16, r^2= 6.6D-01 + 6 0.816820 1 Ar py 7 -0.565995 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.324662D+00 + MO Center= -3.0D-16, -2.4D-16, 2.4D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.604377 1 Ar s 4 0.449885 1 Ar s 2 0.381668 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-6.281310D-01 - MO Center= -3.5D-16, 4.6D-16, 5.1D-17, r^2= 9.2D-01 + + Vector 7 Occ=1.000000D+00 E=-6.281310D-01 + MO Center= 1.6D-16, 8.0D-17, 1.1D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.704067 1 Ar py 8 -0.424726 1 Ar px - 12 0.278814 1 Ar py 6 -0.269967 1 Ar py - 11 -0.168194 1 Ar px 5 0.162856 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-6.281310D-01 - MO Center= 1.9D-15, 1.2D-15, 4.8D-16, r^2= 9.2D-01 + 10 0.667525 1 Ar pz 8 -0.354984 1 Ar px + 9 -0.323428 1 Ar py 13 0.264343 1 Ar pz + 7 -0.255955 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-6.281310D-01 + MO Center= 5.6D-16, 1.9D-16, 4.2D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.687684 1 Ar px 9 0.417340 1 Ar py - 11 0.272327 1 Ar px 5 -0.263685 1 Ar px - 10 0.170666 1 Ar pz 12 0.165269 1 Ar py - 6 -0.160024 1 Ar py - - Vector 9 Occ=2.000000D+00 E=-6.281310D-01 - MO Center= -2.8D-16, -1.5D-16, 9.3D-16, r^2= 9.2D-01 + 8 0.566422 1 Ar px 10 0.475455 1 Ar pz + 9 0.359607 1 Ar py 11 0.224306 1 Ar px + 5 -0.217188 1 Ar px 13 0.188283 1 Ar pz + 7 -0.182308 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-6.281310D-01 + MO Center= -1.5D-16, 2.7D-16, -3.7D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.804348 1 Ar pz 13 0.318526 1 Ar pz - 7 -0.308418 1 Ar pz 8 -0.151351 1 Ar px - + 9 0.665046 1 Ar py 8 -0.478916 1 Ar px + 12 0.263362 1 Ar py 6 -0.255004 1 Ar py + 11 -0.189654 1 Ar px 5 0.183635 1 Ar px + Vector 10 Occ=0.000000D+00 E= 6.010793D-01 - MO Center= -5.3D-15, -7.5D-16, -3.3D-16, r^2= 2.5D+00 + MO Center= -3.2D-16, 3.9D-16, -9.2D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.200712 1 Ar px 8 -1.046082 1 Ar px - 5 0.288354 1 Ar px 12 0.170245 1 Ar py - + 13 1.016200 1 Ar pz 10 -0.885331 1 Ar pz + 12 -0.510380 1 Ar py 9 0.444652 1 Ar py + 11 0.424223 1 Ar px 8 -0.369591 1 Ar px + 7 0.244043 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 6.010793D-01 - MO Center= 5.7D-16, -4.7D-15, 3.3D-16, r^2= 2.5D+00 + MO Center= -4.9D-16, -2.7D-15, -1.2D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.198145 1 Ar py 9 -1.043845 1 Ar py - 6 0.287738 1 Ar py 11 -0.165765 1 Ar px - + 12 1.101128 1 Ar py 9 -0.959322 1 Ar py + 13 0.476088 1 Ar pz 10 -0.414776 1 Ar pz + 6 0.264439 1 Ar py 11 0.184319 1 Ar px + 8 -0.160582 1 Ar px + Vector 12 Occ=0.000000D+00 E= 6.010793D-01 - MO Center= 2.8D-16, -4.6D-16, -5.6D-15, r^2= 2.5D+00 + MO Center= -8.7D-16, -6.6D-17, 3.6D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.208556 1 Ar pz 10 -1.052916 1 Ar pz - 7 0.290238 1 Ar pz - + 11 1.122130 1 Ar px 8 -0.977620 1 Ar px + 13 -0.462377 1 Ar pz 10 0.402831 1 Ar pz + 5 0.269483 1 Ar px + Vector 13 Occ=0.000000D+00 E= 7.305595D-01 - MO Center= 3.5D-15, 5.0D-15, 4.6D-15, r^2= 1.8D+00 + MO Center= 1.3D-15, 2.1D-15, 1.3D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.974843 1 Ar s 3 -1.251736 1 Ar s 14 -0.299531 1 Ar dxx 17 -0.299531 1 Ar dyy 19 -0.299531 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.187318D+00 - MO Center= -2.0D-16, -4.4D-18, -3.0D-17, r^2= 5.8D-01 + MO Center= -2.9D-17, 1.4D-16, 4.2D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.637140 1 Ar dxy 16 -0.380121 1 Ar dxz - 18 0.355270 1 Ar dyz - + 19 0.995344 1 Ar dzz 17 -0.573432 1 Ar dyy + 14 -0.421912 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 1.187318D+00 - MO Center= 1.0D-16, 1.8D-17, -1.3D-16, r^2= 5.8D-01 + MO Center= -4.0D-17, -3.3D-17, 8.0D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.020214 1 Ar dyz 19 0.739400 1 Ar dzz - 14 -0.593933 1 Ar dxx 15 -0.268539 1 Ar dxy - 16 0.213993 1 Ar dxz - + 14 0.903797 1 Ar dxx 17 -0.818077 1 Ar dyy + Vector 16 Occ=0.000000D+00 E= 1.187318D+00 - MO Center= -7.6D-17, 4.5D-17, 2.2D-16, r^2= 5.8D-01 + MO Center= -7.9D-17, 1.6D-16, -3.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.645609 1 Ar dxz 15 0.347565 1 Ar dxy - 19 -0.210645 1 Ar dzz 18 0.193539 1 Ar dyz - + 15 1.477333 1 Ar dxy 18 -0.717345 1 Ar dyz + 16 -0.547814 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 1.187318D+00 - MO Center= -8.9D-17, 2.6D-17, -1.7D-16, r^2= 5.8D-01 + MO Center= 1.7D-17, -1.1D-16, -3.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.936150 1 Ar dyy 19 -0.511159 1 Ar dzz - 18 0.476299 1 Ar dyz 14 -0.424991 1 Ar dxx - 15 -0.305446 1 Ar dxy 16 -0.208058 1 Ar dxz - + 18 1.575496 1 Ar dyz 15 0.687515 1 Ar dxy + 16 -0.207123 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 1.187318D+00 - MO Center= -1.9D-16, 1.9D-16, -4.3D-17, r^2= 5.8D-01 + MO Center= 2.0D-16, -1.2D-17, -2.6D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.252449 1 Ar dyz 14 0.665645 1 Ar dxx - 19 -0.383227 1 Ar dzz 17 -0.282417 1 Ar dyy - 16 -0.241659 1 Ar dxz 15 -0.183196 1 Ar dxy - + 16 1.625362 1 Ar dxz 15 0.586044 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.708896D+00 - MO Center= 2.0D-17, -1.2D-17, 9.7D-19, r^2= 6.3D-01 + MO Center= -5.1D-19, -1.2D-18, 7.7D-18, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.860822 1 Ar s 14 -2.018683 1 Ar dxx 17 -2.018683 1 Ar dyy 19 -2.018683 1 Ar dzz 4 0.877982 1 Ar s 2 0.672786 1 Ar s 1 -0.196483 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.186090D+02 + MO Center= 1.1D-19, 7.6D-19, 2.5D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996367 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.237257D+01 + MO Center= -2.8D-17, -1.3D-17, -7.8D-17, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.056178 1 Ar s 1 -0.314858 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.584025D+00 + MO Center= -1.7D-18, -3.7D-17, 1.1D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.784758 1 Ar px 6 -0.588731 1 Ar py + 7 -0.187307 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-9.584025D+00 + MO Center= -9.2D-18, -1.6D-17, 3.5D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.829504 1 Ar pz 6 -0.521612 1 Ar py + 5 -0.193330 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-9.584025D+00 + MO Center= 7.6D-17, 1.2D-17, 6.7D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.615507 1 Ar py 5 0.586780 1 Ar px + 7 0.523805 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.324662D+00 + MO Center= -5.2D-16, -1.6D-16, -3.5D-16, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.604377 1 Ar s 4 0.449885 1 Ar s + 2 0.381668 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-6.281310D-01 + MO Center= 1.1D-16, 1.8D-17, 5.0D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.583157 1 Ar px 9 -0.522297 1 Ar py + 10 -0.251679 1 Ar pz 11 0.230933 1 Ar px + 5 -0.223605 1 Ar px 12 -0.206832 1 Ar py + 6 0.200269 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-6.281310D-01 + MO Center= 1.3D-16, 4.6D-16, -3.0D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.624132 1 Ar py 8 0.410797 1 Ar px + 10 -0.343386 1 Ar pz 12 0.247160 1 Ar py + 6 -0.239316 1 Ar py 11 0.162678 1 Ar px + 5 -0.157515 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-6.281310D-01 + MO Center= 4.3D-16, 2.3D-16, 8.7D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.703528 1 Ar pz 8 0.409124 1 Ar px + 13 0.278601 1 Ar pz 7 -0.269760 1 Ar pz + 11 0.162015 1 Ar px 5 -0.156874 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 6.010793D-01 + MO Center= -1.6D-16, 2.5D-17, 1.7D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.925291 1 Ar pz 10 -0.806130 1 Ar pz + 11 -0.774242 1 Ar px 8 0.674534 1 Ar px + 7 0.222211 1 Ar pz 5 -0.185936 1 Ar px + + Vector 11 Occ=0.000000D+00 E= 6.010793D-01 + MO Center= -1.5D-16, 1.3D-16, -1.7D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.970035 1 Ar py 9 -0.845112 1 Ar py + 13 -0.544704 1 Ar pz 11 -0.485227 1 Ar px + 10 0.474555 1 Ar pz 8 0.422738 1 Ar px + 6 0.232957 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 6.010793D-01 + MO Center= -2.0D-15, -1.9D-15, -1.5D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.798886 1 Ar px 12 0.717389 1 Ar py + 8 -0.696004 1 Ar px 9 -0.625002 1 Ar py + 13 0.565906 1 Ar pz 10 -0.493027 1 Ar pz + 5 0.191855 1 Ar px 6 0.172283 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 7.305595D-01 + MO Center= 2.1D-15, 1.2D-15, 1.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.974843 1 Ar s 3 -1.251736 1 Ar s + 14 -0.299531 1 Ar dxx 17 -0.299531 1 Ar dyy + 19 -0.299531 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.187318D+00 + MO Center= -3.6D-17, 1.1D-16, 1.5D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.962928 1 Ar dzz 17 -0.712011 1 Ar dyy + 14 -0.250917 1 Ar dxx + + Vector 15 Occ=0.000000D+00 E= 1.187318D+00 + MO Center= -1.5D-16, 3.7D-16, -2.3D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.963573 1 Ar dxx 17 -0.701321 1 Ar dyy + 19 -0.262252 1 Ar dzz + + Vector 16 Occ=0.000000D+00 E= 1.187318D+00 + MO Center= -6.3D-17, 5.5D-17, 3.2D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.568177 1 Ar dxy 18 -0.684939 1 Ar dyz + 16 0.217948 1 Ar dxz + + Vector 17 Occ=0.000000D+00 E= 1.187318D+00 + MO Center= 2.7D-17, 1.5D-17, -1.2D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.714933 1 Ar dxz 18 0.181550 1 Ar dyz + 15 -0.160324 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.187318D+00 + MO Center= 8.4D-17, -1.0D-17, 1.9D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.576846 1 Ar dyz 15 0.707425 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.708896D+00 + MO Center= -1.8D-17, -3.5D-18, -1.4D-18, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.860822 1 Ar s 14 -2.018683 1 Ar dxx + 17 -2.018683 1 Ar dyy 19 -2.018683 1 Ar dzz + 4 0.877982 1 Ar s 2 0.672786 1 Ar s + 1 -0.196483 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.4s wall: 1.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 9 7 11 + overlap 1.000 1.000 0.792 0.671 0.878 1.000 0.853 0.900 0.952 0.852 + alpha 11 12 13 14 15 16 17 18 19 + beta 12 10 13 14 15 16 18 17 19 + overlap 0.819 0.879 1.000 0.982 0.978 0.893 0.997 0.896 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.26E-4 2.28E-4 2.30E-4 4.60E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.20E-2 2.37E-2 2.50E-2 2.56E-2 2.56E-2 2.56E-2 2.56E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.18 0.18 0.18 0.19 0.19 0.19 3.71E-2 0.0 0.0 0.0 +dft:xcrho 30 47 65 6.30E-2 6.70E-2 7.00E-2 6.63E-2 6.82E-2 7.03E-2 1.08E-3 0.0 0.0 0.0 +dft:tabcd 30 47 65 3.80E-2 4.32E-2 4.70E-2 4.19E-2 4.41E-2 4.66E-2 7.17E-4 0.0 0.0 0.0 +dft:ebf 30 47 65 1.70E-2 1.80E-2 1.90E-2 1.71E-2 1.77E-2 1.86E-2 2.87E-4 0.0 0.0 0.0 +dft:excf 30 47 65 1.90E-2 2.00E-2 2.10E-2 1.85E-2 1.91E-2 2.00E-2 3.08E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.06E-4 7.07E-4 7.09E-4 6.45E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.81E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 9.96E-4 9.98E-4 9.99E-4 9.99E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 3.41E-3 3.41E-3 3.41E-3 6.82E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.18 0.18 0.18 0.19 0.19 0.19 3.72E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 2.14E-3 2.21E-3 2.23E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 7.50E-3 1.00E-2 9.76E-3 9.79E-3 9.81E-3 9.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.22 0.22 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 +dft:total 1 1 1 0.23 0.23 0.23 0.24 0.24 0.24 0.24 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 9.42D-05s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm08-so uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F T F F F 1.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17730,12 +27008,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M08-SO Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -17747,7 +27025,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17762,7 +27040,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17771,18 +27049,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M08-SO Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -17791,193 +27063,474 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 9.6 + Time prior to 1st pass: 9.6 - Time after variat. SCF: 70.9 - Time prior to 1st pass: 70.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.2355571229 -5.27D+02 6.54D-03 3.85D-02 71.2 - d= 0,ls=0.0,diis 2 -527.2373842816 -1.83D-03 1.32D-03 7.20D-04 71.5 - d= 0,ls=0.0,diis 3 -527.2374224704 -3.82D-05 1.62D-04 1.04D-05 71.7 - d= 0,ls=0.0,diis 4 -527.2374236489 -1.18D-06 2.00D-05 1.28D-07 72.0 - d= 0,ls=0.0,diis 5 -527.2374236599 -1.10D-08 1.25D-06 3.60D-10 72.2 + d= 0,ls=0.0,diis 1 -527.2355571123 -5.27D+02 3.27D-03 9.63D-03 9.6 + 3.27D-03 9.63D-03 + d= 0,ls=0.0,diis 2 -527.2373842720 -1.83D-03 6.59D-04 1.80D-04 9.7 + 6.59D-04 1.80D-04 + d= 0,ls=0.0,diis 3 -527.2374224702 -3.82D-05 8.12D-05 2.59D-06 9.7 + 8.12D-05 2.59D-06 + d= 0,ls=0.0,diis 4 -527.2374236486 -1.18D-06 1.00D-05 3.21D-08 9.7 + 1.00D-05 3.21D-08 + d= 0,ls=0.0,diis 5 -527.2374236596 -1.10D-08 6.23D-07 8.99D-11 9.8 + 6.23D-07 8.99D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.237423659908 - One electron energy = -728.595553385981 - Coulomb energy = 232.034008923345 - Exchange-Corr. energy = -30.675879197272 + Total DFT energy = -527.237423659638 + One electron energy = -728.595553383144 + Coulomb energy = 232.034008920717 + Exchange-Corr. energy = -30.675879197211 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000107762 - Total iterative time = 1.3s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.185462D+02 - MO Center= -1.8D-18, -4.6D-19, -5.7D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.185462D+02 + MO Center= -3.4D-18, 2.0D-18, -4.1D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996267 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.237766D+01 - MO Center= 1.9D-16, 6.3D-17, 2.5D-16, r^2= 5.6D-02 + + Vector 2 Occ=1.000000D+00 E=-1.237766D+01 + MO Center= 4.7D-17, 9.2D-17, 1.2D-16, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.055073 1 Ar s 1 -0.314716 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.597687D+00 - MO Center= -1.9D-16, 5.6D-17, -1.9D-17, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-9.597687D+00 + MO Center= 4.3D-17, 2.2D-17, -3.9D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.937638 1 Ar px 6 -0.300348 1 Ar py - 7 0.166028 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-9.597687D+00 - MO Center= 4.3D-17, 5.6D-17, -8.0D-17, r^2= 4.9D-02 + 7 0.910832 1 Ar pz 5 -0.291272 1 Ar px + 6 -0.287203 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-9.597687D+00 + MO Center= -8.7D-17, -2.8D-17, -4.3D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.805320 1 Ar pz 6 -0.505612 1 Ar py - 5 -0.304558 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-9.597687D+00 - MO Center= -4.7D-17, -2.0D-16, -1.6D-16, r^2= 4.9D-02 + 5 0.878633 1 Ar px 7 0.373246 1 Ar pz + 6 0.292627 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-9.597687D+00 + MO Center= 2.6D-17, -4.0D-17, -1.6D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.806899 1 Ar py 7 0.566422 1 Ar pz - 5 0.158173 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-1.333662D+00 - MO Center= 7.2D-16, 1.2D-15, 8.6D-16, r^2= 6.6D-01 + 6 0.910397 1 Ar py 5 -0.374305 1 Ar px + 7 0.167368 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.333662D+00 + MO Center= 3.8D-16, 6.6D-16, 1.5D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.607172 1 Ar s 4 0.452557 1 Ar s 2 0.383495 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-6.352934D-01 - MO Center= -1.4D-15, 2.3D-16, -3.6D-16, r^2= 9.2D-01 + + Vector 7 Occ=1.000000D+00 E=-6.352934D-01 + MO Center= -3.9D-16, -5.7D-16, 3.0D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.799225 1 Ar px 11 0.314355 1 Ar px - 5 -0.306852 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-6.352934D-01 - MO Center= -4.6D-16, -1.9D-15, 3.0D-16, r^2= 9.2D-01 + 9 0.562237 1 Ar py 10 -0.432425 1 Ar pz + 8 0.418874 1 Ar px 12 0.221142 1 Ar py + 6 -0.215863 1 Ar py 13 -0.170084 1 Ar pz + 7 0.166024 1 Ar pz 11 0.164754 1 Ar px + 5 -0.160821 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-6.352934D-01 + MO Center= -1.1D-16, -4.8D-16, -7.6D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.796750 1 Ar py 12 0.313382 1 Ar py - 6 -0.305901 1 Ar py 8 0.164504 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-6.352934D-01 - MO Center= 2.1D-16, -4.6D-16, -1.8D-15, r^2= 9.2D-01 + 10 0.697943 1 Ar pz 9 0.391977 1 Ar py + 13 0.274519 1 Ar pz 7 -0.267966 1 Ar pz + 8 0.194389 1 Ar px 12 0.154174 1 Ar py + 6 -0.150494 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-6.352934D-01 + MO Center= 1.6D-16, -1.9D-16, -2.0D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.801461 1 Ar pz 13 0.315235 1 Ar pz - 7 -0.307710 1 Ar pz 9 0.153238 1 Ar py - + 8 0.682140 1 Ar px 9 -0.456948 1 Ar py + 11 0.268303 1 Ar px 5 -0.261898 1 Ar px + 12 -0.179729 1 Ar py 6 0.175439 1 Ar py + Vector 10 Occ=0.000000D+00 E= 6.046346D-01 - MO Center= 7.5D-15, -6.9D-16, -3.9D-16, r^2= 2.5D+00 + MO Center= -3.1D-16, 4.1D-15, 1.1D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.206072 1 Ar px 8 -1.049264 1 Ar px - 5 0.289517 1 Ar px - + 12 1.166000 1 Ar py 9 -1.014402 1 Ar py + 13 0.328756 1 Ar pz 10 -0.286012 1 Ar pz + 6 0.279898 1 Ar py + Vector 11 Occ=0.000000D+00 E= 6.046346D-01 - MO Center= 1.1D-15, 1.0D-14, 3.6D-16, r^2= 2.5D+00 + MO Center= 3.1D-15, 2.3D-16, -1.2D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.207189 1 Ar py 9 -1.050236 1 Ar py - 6 0.289785 1 Ar py - + 11 1.209386 1 Ar px 8 -1.052147 1 Ar px + 5 0.290312 1 Ar px + Vector 12 Occ=0.000000D+00 E= 6.046346D-01 - MO Center= 4.5D-16, -2.4D-16, 7.8D-15, r^2= 2.5D+00 + MO Center= 7.8D-17, -3.1D-16, 1.1D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.211961 1 Ar pz 10 -1.054387 1 Ar pz - 7 0.290930 1 Ar pz - + 13 1.167882 1 Ar pz 10 -1.016039 1 Ar pz + 12 -0.324369 1 Ar py 9 0.282196 1 Ar py + 7 0.280349 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 7.339776D-01 - MO Center= -8.0D-15, -8.3D-15, -6.7D-15, r^2= 1.8D+00 + MO Center= -2.5D-15, -3.6D-15, -1.9D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.972779 1 Ar s 3 -1.259575 1 Ar s 14 -0.295742 1 Ar dxx 17 -0.295742 1 Ar dyy 19 -0.295742 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.190970D+00 - MO Center= -7.6D-17, 6.2D-17, 1.3D-16, r^2= 5.8D-01 + MO Center= 2.4D-17, -1.3D-16, -1.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.611064 1 Ar dxz 15 0.520889 1 Ar dxy - 18 -0.338900 1 Ar dyz - + 18 1.695924 1 Ar dyz 16 -0.313688 1 Ar dxz + Vector 15 Occ=0.000000D+00 E= 1.190970D+00 - MO Center= -8.3D-17, -1.6D-16, 5.8D-17, r^2= 5.8D-01 + MO Center= 1.7D-17, -1.7D-16, 2.0D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.636416 1 Ar dxy 16 -0.552563 1 Ar dxz - + 19 0.987126 1 Ar dzz 17 -0.624932 1 Ar dyy + 14 -0.362194 1 Ar dxx + Vector 16 Occ=0.000000D+00 E= 1.190970D+00 - MO Center= -1.7D-17, 1.4D-17, -1.7D-16, r^2= 5.8D-01 + MO Center= 4.7D-18, -1.8D-16, 9.3D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.859838 1 Ar dzz 17 -0.703915 1 Ar dyy - 18 0.644554 1 Ar dyz 16 0.231616 1 Ar dxz - 14 -0.155923 1 Ar dxx - + 14 0.926698 1 Ar dxx 17 -0.778796 1 Ar dyy + Vector 17 Occ=0.000000D+00 E= 1.190970D+00 - MO Center= 1.4D-17, -1.8D-17, 2.9D-17, r^2= 5.8D-01 + MO Center= -9.9D-18, -8.8D-17, 3.6D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.563112 1 Ar dyz 19 -0.392163 1 Ar dzz - 17 0.256257 1 Ar dyy 16 0.208551 1 Ar dxz - 15 0.193202 1 Ar dxy - + 15 1.580221 1 Ar dxy 16 -0.650910 1 Ar dxz + 18 -0.239529 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 1.190970D+00 - MO Center= -3.6D-17, -5.1D-17, 2.6D-17, r^2= 5.8D-01 + MO Center= 1.4D-16, -6.1D-18, -6.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.977681 1 Ar dxx 17 -0.660122 1 Ar dyy - 19 -0.317560 1 Ar dzz - + 16 1.571392 1 Ar dxz 15 0.686275 1 Ar dxy + 18 0.243325 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.717164D+00 - MO Center= 6.0D-19, 3.9D-18, -5.2D-19, r^2= 6.3D-01 + MO Center= 4.8D-20, 4.5D-18, 1.1D-18, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.857927 1 Ar s 14 -2.019294 1 Ar dxx 17 -2.019294 1 Ar dyy 19 -2.019294 1 Ar dzz 4 0.881241 1 Ar s 2 0.673529 1 Ar s 1 -0.196669 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.185462D+02 + MO Center= 1.7D-19, -3.4D-18, 1.0D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996267 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.237766D+01 + MO Center= 1.0D-16, -5.3D-17, 8.1D-17, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.055073 1 Ar s 1 -0.314716 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.597687D+00 + MO Center= -4.2D-17, 9.5D-17, -5.3D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.734155 1 Ar py 7 -0.618634 1 Ar pz + 5 -0.274313 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-9.597687D+00 + MO Center= -3.3D-17, -7.0D-17, -5.2D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.660071 1 Ar py 7 0.565383 1 Ar pz + 5 0.491516 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-9.597687D+00 + MO Center= -1.6D-17, 1.1D-17, 2.4D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.824684 1 Ar px 7 -0.542746 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.333662D+00 + MO Center= 7.2D-17, 4.8D-16, 3.0D-16, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.607172 1 Ar s 4 0.452557 1 Ar s + 2 0.383495 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-6.352934D-01 + MO Center= 2.3D-16, -9.5D-16, 5.3D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.799981 1 Ar py 12 0.314653 1 Ar py + 6 -0.307142 1 Ar py 8 -0.196416 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-6.352934D-01 + MO Center= 4.3D-17, 1.6D-16, -4.1D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.823587 1 Ar pz 13 0.323938 1 Ar pz + 7 -0.316205 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-6.352934D-01 + MO Center= -7.6D-16, -1.7D-16, -3.8D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.799824 1 Ar px 11 0.314591 1 Ar px + 5 -0.307081 1 Ar px 9 0.196437 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 6.046346D-01 + MO Center= 1.4D-16, 8.0D-16, -6.0D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.988975 1 Ar py 9 -0.860393 1 Ar py + 13 -0.702325 1 Ar pz 10 0.611012 1 Ar pz + 6 0.237403 1 Ar py 7 -0.168593 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 6.046346D-01 + MO Center= -1.2D-15, 1.5D-15, 2.1D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.881483 1 Ar pz 10 -0.766877 1 Ar pz + 12 0.654014 1 Ar py 9 -0.568982 1 Ar py + 11 -0.519073 1 Ar px 8 0.451586 1 Ar px + 7 0.211600 1 Ar pz 6 0.156996 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 6.046346D-01 + MO Center= 3.4D-15, 8.2D-16, 1.5D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.096310 1 Ar px 8 -0.953773 1 Ar px + 13 0.451564 1 Ar pz 10 -0.392854 1 Ar pz + 5 0.263169 1 Ar px 12 0.261492 1 Ar py + 9 -0.227494 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 7.339776D-01 + MO Center= -2.0D-15, -2.8D-15, -2.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.972779 1 Ar s 3 -1.259575 1 Ar s + 14 -0.295742 1 Ar dxx 17 -0.295742 1 Ar dyy + 19 -0.295742 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.190970D+00 + MO Center= 4.4D-17, -3.3D-17, 1.6D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.958429 1 Ar dzz 17 -0.721544 1 Ar dyy + 14 -0.236885 1 Ar dxx + + Vector 15 Occ=0.000000D+00 E= 1.190970D+00 + MO Center= 1.2D-16, -1.2D-16, -4.8D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.956751 1 Ar dxx 17 -0.672111 1 Ar dyy + 19 -0.284640 1 Ar dzz 18 -0.237990 1 Ar dyz + 15 0.208421 1 Ar dxy + + Vector 16 Occ=0.000000D+00 E= 1.190970D+00 + MO Center= -2.0D-17, 5.2D-17, 1.8D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.263436 1 Ar dxy 18 -1.138551 1 Ar dyz + 14 -0.166331 1 Ar dxx 17 0.159312 1 Ar dyy + + Vector 17 Occ=0.000000D+00 E= 1.190970D+00 + MO Center= 2.8D-17, -3.4D-17, -7.7D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.045786 1 Ar dyz 16 1.036100 1 Ar dxz + 15 0.912572 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.190970D+00 + MO Center= -2.3D-16, 1.7D-17, 1.8D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.385407 1 Ar dxz 18 -0.740273 1 Ar dyz + 15 -0.725108 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.717164D+00 + MO Center= 8.0D-18, 2.3D-18, 1.4D-18, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.857927 1 Ar s 14 -2.019294 1 Ar dxx + 17 -2.019294 1 Ar dyy 19 -2.019294 1 Ar dzz + 4 0.881241 1 Ar s 2 0.673529 1 Ar s + 1 -0.196669 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.4s wall: 1.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 3 6 9 8 7 11 + overlap 1.000 1.000 0.697 0.839 0.670 1.000 0.646 0.842 0.736 0.742 + alpha 11 12 13 14 15 16 17 18 19 + beta 12 10 13 18 14 15 16 17 19 + overlap 0.902 0.771 1.000 0.592 0.991 0.972 0.764 0.836 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.26E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.50E-2 2.60E-2 2.59E-2 2.59E-2 2.59E-2 2.59E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.18 0.18 0.18 0.19 0.19 0.19 3.72E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 6.70E-2 6.92E-2 7.40E-2 6.58E-2 6.85E-2 7.15E-2 1.30E-3 0.0 0.0 0.0 +dft:tabcd 40 47 55 4.20E-2 4.32E-2 4.60E-2 4.31E-2 4.40E-2 4.63E-2 8.43E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.80E-2 1.92E-2 2.10E-2 1.73E-2 1.77E-2 1.86E-2 3.38E-4 0.0 0.0 0.0 +dft:excf 40 47 55 1.40E-2 1.80E-2 2.20E-2 1.85E-2 1.91E-2 2.00E-2 3.63E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 7.50E-4 1.00E-3 7.13E-4 7.17E-4 7.19E-4 6.54E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 3.98E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 9.69E-4 9.71E-4 9.74E-4 9.74E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 3.38E-3 3.38E-3 3.38E-3 6.77E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.18 0.18 0.18 0.19 0.19 0.19 3.73E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.00E-3 1.00E-3 2.12E-3 2.19E-3 2.22E-3 2.92E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 7.25E-3 1.00E-2 9.64E-3 9.68E-3 9.69E-3 9.69E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.22 0.22 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 +dft:total 1 1 1 0.23 0.23 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm11 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F T F F F 1.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17995,12 +27548,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M11 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -18012,7 +27565,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18027,7 +27580,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18036,18 +27589,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -18056,197 +27603,473 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 9.8 + Time prior to 1st pass: 9.8 - Time after variat. SCF: 72.3 - Time prior to 1st pass: 72.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.5058704510 -5.28D+02 4.78D-03 1.64D-02 72.6 - d= 0,ls=0.0,diis 2 -527.5067870672 -9.17D-04 1.00D-03 4.12D-04 72.8 - d= 0,ls=0.0,diis 3 -527.5068161331 -2.91D-05 1.44D-04 6.21D-06 73.1 - d= 0,ls=0.0,diis 4 -527.5068169983 -8.65D-07 2.26D-05 1.37D-07 73.3 - d= 0,ls=0.0,diis 5 -527.5068170116 -1.33D-08 4.45D-07 5.70D-11 73.6 + d= 0,ls=0.0,diis 1 -527.5058704370 -5.28D+02 2.39D-03 4.10D-03 9.9 + 2.39D-03 4.10D-03 + d= 0,ls=0.0,diis 2 -527.5067870544 -9.17D-04 5.01D-04 1.03D-04 9.9 + 5.01D-04 1.03D-04 + d= 0,ls=0.0,diis 3 -527.5068161329 -2.91D-05 7.20D-05 1.55D-06 9.9 + 7.20D-05 1.55D-06 + d= 0,ls=0.0,diis 4 -527.5068169980 -8.65D-07 1.13D-05 3.42D-08 10.0 + 1.13D-05 3.42D-08 + d= 0,ls=0.0,diis 5 -527.5068170113 -1.33D-08 2.23D-07 1.43D-11 10.0 + 2.23D-07 1.43D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.506817011580 - One electron energy = -728.507361692577 - Coulomb energy = 231.935546656592 - Exchange-Corr. energy = -30.935001975595 + Total DFT energy = -527.506817011306 + One electron energy = -728.507361691347 + Coulomb energy = 231.935546655712 + Exchange-Corr. energy = -30.935001975671 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000109304 - Total iterative time = 1.3s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.187203D+02 - MO Center= -1.7D-18, -1.4D-18, -1.2D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.187203D+02 + MO Center= 1.0D-18, -9.8D-19, -1.5D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996267 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.237230D+01 - MO Center= -8.3D-17, -4.8D-17, 1.2D-16, r^2= 5.6D-02 + + Vector 2 Occ=1.000000D+00 E=-1.237230D+01 + MO Center= 6.3D-17, -4.6D-17, 9.3D-17, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.053986 1 Ar s 1 -0.314331 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.621935D+00 - MO Center= -6.5D-18, 2.8D-17, -1.1D-17, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-9.621935D+00 + MO Center= 1.8D-17, 1.2D-17, -4.5D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.820145 1 Ar px 7 0.554518 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-9.621935D+00 - MO Center= 8.0D-18, 4.0D-17, -7.8D-18, r^2= 4.9D-02 + 7 0.801986 1 Ar pz 6 -0.422785 1 Ar py + 5 -0.418419 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-9.621935D+00 + MO Center= -3.8D-17, -2.6D-17, -1.7D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.988868 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-9.621935D+00 - MO Center= 6.3D-17, -3.3D-18, -9.9D-17, r^2= 4.9D-02 + 7 0.594792 1 Ar pz 6 0.577853 1 Ar py + 5 0.556158 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-9.621935D+00 + MO Center= -5.2D-17, 7.5D-17, 1.4D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.829718 1 Ar pz 5 -0.553446 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-1.325649D+00 - MO Center= -2.5D-16, -2.8D-16, -5.8D-16, r^2= 6.6D-01 + 5 0.715973 1 Ar px 6 -0.695947 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-1.325649D+00 + MO Center= -2.8D-16, -5.8D-17, -2.4D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.621162 1 Ar s 4 0.465289 1 Ar s 2 0.387970 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-6.354010D-01 - MO Center= 9.5D-16, 5.0D-16, 2.1D-16, r^2= 9.2D-01 + + Vector 7 Occ=1.000000D+00 E=-6.354010D-01 + MO Center= -2.2D-16, -6.2D-17, -2.2D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.639562 1 Ar px 9 0.460683 1 Ar py - 11 0.253950 1 Ar px 5 -0.245641 1 Ar px - 10 0.232394 1 Ar pz 12 0.182923 1 Ar py - 6 -0.176938 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-6.354010D-01 - MO Center= -9.7D-17, 1.6D-16, 1.3D-16, r^2= 9.2D-01 + 9 0.597336 1 Ar py 10 -0.431766 1 Ar pz + 8 -0.363377 1 Ar px 12 0.237183 1 Ar py + 6 -0.229423 1 Ar py 13 -0.171441 1 Ar pz + 7 0.165832 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-6.354010D-01 + MO Center= 2.2D-16, 3.8D-16, 1.3D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.668116 1 Ar py 8 -0.478365 1 Ar px - 12 0.265288 1 Ar py 6 -0.256608 1 Ar py - 11 -0.189944 1 Ar px 5 0.183729 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-6.354010D-01 - MO Center= -1.4D-16, 1.4D-17, 6.5D-16, r^2= 9.2D-01 + 9 0.555001 1 Ar py 8 0.492103 1 Ar px + 10 0.353671 1 Ar pz 12 0.220373 1 Ar py + 6 -0.213163 1 Ar py 11 0.195399 1 Ar px + 5 -0.189006 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-6.354010D-01 + MO Center= 6.5D-17, -1.1D-16, 2.4D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.788166 1 Ar pz 13 0.312955 1 Ar pz - 7 -0.302716 1 Ar pz 8 -0.193397 1 Ar px - + 10 -0.603133 1 Ar pz 8 0.548696 1 Ar px + 13 -0.239485 1 Ar pz 7 0.231650 1 Ar pz + 11 0.217870 1 Ar px 5 -0.210741 1 Ar px + Vector 10 Occ=0.000000D+00 E= 6.078932D-01 - MO Center= -1.1D-15, 4.8D-19, 1.2D-17, r^2= 2.5D+00 + MO Center= -2.6D-16, -2.2D-16, 3.5D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.210454 1 Ar px 8 -1.055158 1 Ar px - 5 0.291308 1 Ar px - + 13 0.837178 1 Ar pz 10 -0.729771 1 Ar pz + 11 -0.697175 1 Ar px 8 0.607730 1 Ar px + 12 -0.534579 1 Ar py 9 0.465995 1 Ar py + 7 0.201476 1 Ar pz 5 -0.167782 1 Ar px + Vector 11 Occ=0.000000D+00 E= 6.078932D-01 - MO Center= -1.8D-17, -6.2D-16, 2.8D-16, r^2= 2.5D+00 + MO Center= -2.2D-16, 3.9D-17, -1.9D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.037394 1 Ar py 9 -0.904300 1 Ar py - 13 -0.625136 1 Ar pz 10 0.544933 1 Ar pz - 6 0.249660 1 Ar py 7 -0.150445 1 Ar pz - + 11 0.991289 1 Ar px 8 -0.864110 1 Ar px + 13 0.627929 1 Ar pz 10 -0.547368 1 Ar pz + 12 -0.309426 1 Ar py 9 0.269728 1 Ar py + 5 0.238564 1 Ar px 7 0.151118 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 6.078932D-01 - MO Center= -1.7D-16, -1.9D-15, -3.1D-15, r^2= 2.5D+00 + MO Center= -6.5D-18, -1.4D-15, -8.7D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.037421 1 Ar pz 10 -0.904324 1 Ar pz - 12 0.628227 1 Ar py 9 -0.547628 1 Ar py - 7 0.249666 1 Ar pz 6 0.151189 1 Ar py - + 12 1.044593 1 Ar py 9 -0.910576 1 Ar py + 13 0.614436 1 Ar pz 10 -0.535606 1 Ar pz + 6 0.251392 1 Ar py + Vector 13 Occ=0.000000D+00 E= 7.218191D-01 - MO Center= 6.4D-16, 2.0D-15, 2.3D-15, r^2= 1.7D+00 + MO Center= 2.3D-16, 1.4D-15, 5.8D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.962212 1 Ar s 3 -1.299579 1 Ar s 14 -0.276174 1 Ar dxx 17 -0.276174 1 Ar dyy 19 -0.276174 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.189759D+00 - MO Center= -5.2D-17, 1.8D-17, 8.4D-17, r^2= 5.8D-01 + MO Center= 2.0D-17, -2.6D-17, -7.3D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.988809 1 Ar dyy 14 -0.617559 1 Ar dxx - 19 -0.371250 1 Ar dzz - + 19 0.980346 1 Ar dzz 17 -0.631871 1 Ar dyy + 14 -0.348475 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 1.189759D+00 - MO Center= 9.4D-17, 2.3D-17, 1.4D-16, r^2= 5.8D-01 + MO Center= 7.6D-17, -2.1D-17, 4.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.977343 1 Ar dxz 18 0.914629 1 Ar dyz - 19 -0.581889 1 Ar dzz 14 0.488694 1 Ar dxx - 15 0.189870 1 Ar dxy - + 14 0.934380 1 Ar dxx 17 -0.760907 1 Ar dyy + 15 -0.174683 1 Ar dxy 19 -0.173472 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 1.189759D+00 - MO Center= 6.1D-17, 1.1D-17, -1.2D-16, r^2= 5.8D-01 + MO Center= 2.5D-16, 5.1D-17, 1.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.364312 1 Ar dxz 19 0.521420 1 Ar dzz - 14 -0.450764 1 Ar dxx 15 -0.358320 1 Ar dxy - 18 -0.223926 1 Ar dyz - + 15 1.436617 1 Ar dxy 18 0.859066 1 Ar dyz + 16 -0.371830 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 1.189759D+00 - MO Center= -3.7D-17, 9.1D-17, 5.9D-17, r^2= 5.8D-01 + MO Center= 1.9D-16, 2.3D-17, 6.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.117423 1 Ar dyz 15 0.937037 1 Ar dxy - 19 0.484860 1 Ar dzz 14 -0.414631 1 Ar dxx - 16 -0.222367 1 Ar dxz - + 16 1.689717 1 Ar dxz 15 0.340419 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 1.189759D+00 - MO Center= -1.1D-17, -9.7D-17, -2.2D-17, r^2= 5.8D-01 + MO Center= -1.7D-18, 1.4D-16, 9.0D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.397725 1 Ar dxy 18 -0.929261 1 Ar dyz - 16 0.364607 1 Ar dxz - + 18 1.490289 1 Ar dyz 15 -0.879372 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.731306D+00 - MO Center= 2.5D-17, 1.4D-17, -7.4D-18, r^2= 6.4D-01 + MO Center= 3.6D-18, -1.3D-17, -1.0D-17, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.842490 1 Ar s 14 -2.022180 1 Ar dxx 17 -2.022180 1 Ar dyy 19 -2.022180 1 Ar dzz 4 0.898044 1 Ar s 2 0.672810 1 Ar s 1 -0.195723 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.187203D+02 + MO Center= -1.5D-18, 1.9D-18, -2.1D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996267 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.237230D+01 + MO Center= 3.1D-17, 2.5D-17, -4.7D-17, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.053986 1 Ar s 1 -0.314331 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.621935D+00 + MO Center= -2.4D-17, -5.8D-18, 2.7D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.896921 1 Ar px 7 0.362166 1 Ar pz + 6 0.247733 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-9.621935D+00 + MO Center= 2.3D-18, 6.4D-18, 3.4D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.772152 1 Ar py 7 0.483606 1 Ar pz + 5 -0.408546 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-9.621935D+00 + MO Center= -5.2D-18, -5.1D-17, 3.0D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.794962 1 Ar pz 6 -0.582591 1 Ar py + 5 -0.160082 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.325649D+00 + MO Center= -3.9D-18, -1.8D-16, -8.2D-17, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.621162 1 Ar s 4 0.465289 1 Ar s + 2 0.387970 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-6.354010D-01 + MO Center= -6.0D-17, 1.4D-16, -3.8D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.631051 1 Ar pz 9 -0.525786 1 Ar py + 13 0.250570 1 Ar pz 7 -0.242372 1 Ar pz + 12 -0.208773 1 Ar py 6 0.201943 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-6.354010D-01 + MO Center= -7.3D-17, 2.9D-16, 1.5D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.615585 1 Ar py 10 0.505025 1 Ar pz + 12 0.244429 1 Ar py 6 -0.236432 1 Ar py + 8 -0.203175 1 Ar px 13 0.200529 1 Ar pz + 7 -0.193968 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-6.354010D-01 + MO Center= 5.1D-16, 1.4D-16, 1.4D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.795862 1 Ar px 11 0.316012 1 Ar px + 5 -0.305673 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 6.078932D-01 + MO Center= -1.0D-15, -7.6D-16, -1.3D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.992229 1 Ar px 8 -0.864930 1 Ar px + 12 0.698181 1 Ar py 9 -0.608607 1 Ar py + 5 0.238790 1 Ar px 6 0.168025 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 6.078932D-01 + MO Center= 3.9D-16, -5.3D-16, 3.7D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.991144 1 Ar py 9 -0.863984 1 Ar py + 11 -0.695140 1 Ar px 8 0.605956 1 Ar px + 6 0.238529 1 Ar py 5 -0.167293 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 6.078932D-01 + MO Center= 4.6D-17, -6.0D-17, -9.9D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.210317 1 Ar pz 10 -1.055038 1 Ar pz + 7 0.291276 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 7.218191D-01 + MO Center= 5.3D-16, 1.2D-15, 8.4D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.962212 1 Ar s 3 -1.299579 1 Ar s + 14 -0.276174 1 Ar dxx 17 -0.276174 1 Ar dyy + 19 -0.276174 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.189759D+00 + MO Center= 1.4D-17, 6.6D-17, -7.9D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.926087 1 Ar dyy 19 -0.789362 1 Ar dzz + + Vector 15 Occ=0.000000D+00 E= 1.189759D+00 + MO Center= 1.0D-16, -1.3D-17, 8.3D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.978834 1 Ar dxx 19 -0.604860 1 Ar dzz + 17 -0.373974 1 Ar dyy 16 0.253322 1 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 1.189759D+00 + MO Center= -8.3D-17, 4.7D-17, -1.0D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.467174 1 Ar dxz 15 -0.803308 1 Ar dxy + 18 -0.403746 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.189759D+00 + MO Center= 1.3D-16, 4.7D-17, 3.6D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.497960 1 Ar dxy 16 0.836883 1 Ar dxz + + Vector 18 Occ=0.000000D+00 E= 1.189759D+00 + MO Center= 4.8D-17, 2.2D-16, -1.0D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.676660 1 Ar dyz 15 -0.324632 1 Ar dxy + 16 0.287201 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.731306D+00 + MO Center= -5.8D-18, -2.6D-18, -4.2D-18, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.842490 1 Ar s 14 -2.022180 1 Ar dxx + 17 -2.022180 1 Ar dyy 19 -2.022180 1 Ar dzz + 4 0.898044 1 Ar s 2 0.672810 1 Ar s + 1 -0.195723 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.4s wall: 1.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 9 8 10 + overlap 1.000 1.000 0.954 0.860 0.829 1.000 0.855 0.774 0.709 0.708 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 11 13 14 15 16 16 18 19 + overlap 0.712 0.698 1.000 0.873 0.868 0.686 0.719 0.932 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.27E-4 2.30E-4 4.61E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.40E-2 2.50E-2 2.55E-2 2.56E-2 2.56E-2 2.56E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.18 0.18 0.18 0.18 0.18 0.18 3.69E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 6.40E-2 6.62E-2 6.90E-2 6.54E-2 6.81E-2 7.09E-2 1.29E-3 0.0 0.0 0.0 +dft:tabcd 40 47 55 4.30E-2 4.40E-2 4.60E-2 4.32E-2 4.40E-2 4.63E-2 8.41E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.30E-2 1.70E-2 1.90E-2 1.72E-2 1.77E-2 1.85E-2 3.37E-4 0.0 0.0 0.0 +dft:excf 40 47 55 1.90E-2 2.02E-2 2.10E-2 1.85E-2 1.91E-2 2.00E-2 3.64E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 7.07E-4 7.09E-4 7.10E-4 6.45E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.80E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 9.77E-4 9.79E-4 9.81E-4 9.81E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.38E-3 3.38E-3 3.38E-3 6.77E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.18 0.18 0.18 0.19 0.19 0.19 3.71E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 2.14E-3 2.21E-3 2.24E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 7.75E-3 1.00E-2 9.80E-3 9.83E-3 9.85E-3 9.85E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.21 0.22 0.22 0.23 0.23 0.23 0.23 0.0 0.0 0.0 +dft:total 1 1 1 0.22 0.23 0.23 0.24 0.24 0.24 0.24 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm11-l uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F T F F F 1.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -18264,12 +28087,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M11-L Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -18281,7 +28104,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18296,7 +28119,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18305,18 +28128,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11-L Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -18325,197 +28142,470 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 10.0 + Time prior to 1st pass: 10.0 - Time after variat. SCF: 73.7 - Time prior to 1st pass: 73.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.7559650114 -5.27D+02 7.85D-03 9.25D-02 74.0 - d= 0,ls=0.0,diis 2 -526.7593026865 -3.34D-03 1.42D-03 9.59D-04 74.2 - d= 0,ls=0.0,diis 3 -526.7593553436 -5.27D-05 1.72D-04 9.54D-06 74.5 - d= 0,ls=0.0,diis 4 -526.7593566381 -1.29D-06 3.27D-05 3.08D-07 74.7 - d= 0,ls=0.0,diis 5 -526.7593566681 -3.00D-08 1.21D-06 5.81D-10 75.0 + d= 0,ls=0.0,diis 1 -526.7559650036 -5.27D+02 3.93D-03 2.31D-02 10.1 + 3.93D-03 2.31D-02 + d= 0,ls=0.0,diis 2 -526.7593026797 -3.34D-03 7.10D-04 2.40D-04 10.1 + 7.10D-04 2.40D-04 + d= 0,ls=0.0,diis 3 -526.7593553434 -5.27D-05 8.62D-05 2.38D-06 10.2 + 8.62D-05 2.38D-06 + d= 0,ls=0.0,diis 4 -526.7593566379 -1.29D-06 1.64D-05 7.69D-08 10.2 + 1.64D-05 7.69D-08 + d= 0,ls=0.0,diis 5 -526.7593566678 -3.00D-08 6.04D-07 1.45D-10 10.2 + 6.04D-07 1.45D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -526.759356668114 - One electron energy = -728.684164269782 - Coulomb energy = 232.136916606257 - Exchange-Corr. energy = -30.212109004589 + Total DFT energy = -526.759356667847 + One electron energy = -728.684164268073 + Coulomb energy = 232.136916604847 + Exchange-Corr. energy = -30.212109004621 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000105276 - Total iterative time = 1.3s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.186327D+02 - MO Center= 9.1D-19, -5.0D-19, -5.0D-19, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.186327D+02 + MO Center= 1.7D-18, -2.4D-18, -1.1D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996224 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.242653D+01 - MO Center= -5.8D-17, -9.8D-18, -7.9D-17, r^2= 5.6D-02 + + Vector 2 Occ=1.000000D+00 E=-1.242653D+01 + MO Center= 4.6D-17, -4.9D-17, 7.4D-17, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.057090 1 Ar s 1 -0.315508 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.608648D+00 - MO Center= -8.8D-18, 8.1D-18, 3.9D-17, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-9.608648D+00 + MO Center= -1.6D-17, 1.2D-17, -7.1D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.811417 1 Ar px 7 0.439847 1 Ar pz - 6 0.381921 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-9.608648D+00 - MO Center= -2.3D-17, 1.8D-18, 5.0D-17, r^2= 4.9D-02 + 7 0.796506 1 Ar pz 5 0.511795 1 Ar px + 6 0.318386 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-9.608648D+00 + MO Center= -1.5D-17, 2.8D-17, -2.2D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.895657 1 Ar pz 5 -0.375939 1 Ar px - 6 -0.232794 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-9.608648D+00 - MO Center= 7.1D-18, -8.8D-18, -2.1D-18, r^2= 4.9D-02 + 5 0.848994 1 Ar px 7 -0.417428 1 Ar pz + 6 -0.320452 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-9.608648D+00 + MO Center= 5.6D-18, 9.8D-17, -3.3D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.893123 1 Ar py 5 -0.444970 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-1.350345D+00 - MO Center= 9.8D-17, -6.8D-17, -3.9D-16, r^2= 6.7D-01 + 6 0.890880 1 Ar py 7 -0.434808 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.350345D+00 + MO Center= 1.1D-16, 9.8D-17, 1.7D-17, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.594628 1 Ar s 4 0.464803 1 Ar s 2 0.380966 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-6.413157D-01 - MO Center= 1.6D-16, 4.9D-17, 1.5D-16, r^2= 9.1D-01 + + Vector 7 Occ=1.000000D+00 E=-6.413157D-01 + MO Center= 1.2D-17, 1.0D-17, -4.6D-17, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.703080 1 Ar px 9 0.433068 1 Ar py - 11 0.272202 1 Ar px 5 -0.269087 1 Ar px - 12 0.167666 1 Ar py 6 -0.165746 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-6.413157D-01 - MO Center= -2.5D-16, 2.2D-16, 3.7D-16, r^2= 9.1D-01 + 10 0.765498 1 Ar pz 13 0.296368 1 Ar pz + 7 -0.292976 1 Ar pz 9 -0.248972 1 Ar py + 8 -0.189842 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-6.413157D-01 + MO Center= -8.1D-17, -7.6D-17, 7.4D-17, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.668658 1 Ar pz 9 0.432859 1 Ar py - 13 0.258876 1 Ar pz 7 -0.255912 1 Ar pz - 8 -0.222583 1 Ar px 12 0.167585 1 Ar py - 6 -0.165666 1 Ar py - - Vector 9 Occ=2.000000D+00 E=-6.413157D-01 - MO Center= 9.9D-17, -2.0D-16, -3.0D-17, r^2= 9.1D-01 + 9 0.647768 1 Ar py 8 0.408708 1 Ar px + 10 0.312040 1 Ar pz 12 0.250788 1 Ar py + 6 -0.247917 1 Ar py 11 0.158234 1 Ar px + 5 -0.156423 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-6.413157D-01 + MO Center= 9.6D-17, -1.1D-17, -1.1D-16, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.555966 1 Ar py 10 -0.484527 1 Ar pz - 8 -0.374365 1 Ar px 12 0.215246 1 Ar py - 6 -0.212782 1 Ar py 13 -0.187588 1 Ar pz - 7 0.185441 1 Ar pz - + 8 0.693492 1 Ar px 9 -0.449916 1 Ar py + 11 0.268491 1 Ar px 5 -0.265417 1 Ar px + 12 -0.174188 1 Ar py 6 0.172194 1 Ar py + Vector 10 Occ=0.000000D+00 E= 6.459401D-01 - MO Center= -2.2D-16, 3.8D-17, -1.3D-15, r^2= 2.5D+00 + MO Center= -1.1D-16, -9.6D-18, -6.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.201545 1 Ar pz 10 -1.041906 1 Ar pz - 7 0.286566 1 Ar pz 11 0.157627 1 Ar px - + 13 1.205106 1 Ar pz 10 -1.044994 1 Ar pz + 7 0.287415 1 Ar pz 11 0.155975 1 Ar px + Vector 11 Occ=0.000000D+00 E= 6.459401D-01 - MO Center= 5.9D-16, 1.9D-16, -1.0D-16, r^2= 2.5D+00 + MO Center= -4.8D-16, -2.5D-16, 6.5D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.104063 1 Ar px 8 -0.957376 1 Ar px - 12 0.496051 1 Ar py 9 -0.430145 1 Ar py - 5 0.263317 1 Ar px - + 11 1.130382 1 Ar px 8 -0.980198 1 Ar px + 12 0.421819 1 Ar py 9 -0.365776 1 Ar py + 5 0.269594 1 Ar px + Vector 12 Occ=0.000000D+00 E= 6.459401D-01 - MO Center= 2.0D-16, -2.0D-16, -1.2D-16, r^2= 2.5D+00 + MO Center= 3.6D-16, -7.5D-16, -4.5D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.105663 1 Ar py 9 -0.958763 1 Ar py - 11 -0.482523 1 Ar px 8 0.418414 1 Ar px - 6 0.263698 1 Ar py - + 12 1.139595 1 Ar py 9 -0.988187 1 Ar py + 11 -0.417777 1 Ar px 8 0.362271 1 Ar px + 6 0.271791 1 Ar py + Vector 13 Occ=0.000000D+00 E= 7.766984D-01 - MO Center= -7.4D-16, -2.8D-16, 1.2D-15, r^2= 1.7D+00 + MO Center= 1.7D-16, 8.9D-16, 5.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.965988 1 Ar s 3 -1.279743 1 Ar s 14 -0.287417 1 Ar dxx 17 -0.287417 1 Ar dyy 19 -0.287417 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.227175D+00 - MO Center= -3.2D-17, 1.6D-16, 2.7D-17, r^2= 5.8D-01 + MO Center= 3.6D-17, 2.0D-17, -1.7D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.627733 1 Ar dyz 16 -0.490269 1 Ar dxz - 15 -0.319291 1 Ar dxy - + 17 -0.871379 1 Ar dyy 14 0.856822 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 1.227175D+00 - MO Center= 1.9D-17, -1.6D-16, 1.5D-16, r^2= 5.8D-01 + MO Center= -1.0D-16, 4.2D-17, 2.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -1.259229 1 Ar dxz 15 1.165541 1 Ar dxy - + 19 0.994192 1 Ar dzz 14 -0.506912 1 Ar dxx + 17 -0.487280 1 Ar dyy 15 0.183716 1 Ar dxy + Vector 16 Occ=0.000000D+00 E= 1.227175D+00 - MO Center= 9.6D-18, 7.0D-17, 6.0D-17, r^2= 5.8D-01 + MO Center= 1.2D-16, 5.1D-17, 8.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.235711 1 Ar dxy 16 1.032216 1 Ar dxz - 18 0.533852 1 Ar dyz 14 -0.201451 1 Ar dxx - + 16 1.365071 1 Ar dxz 18 0.939315 1 Ar dyz + 15 0.486465 1 Ar dxy + Vector 17 Occ=0.000000D+00 E= 1.227175D+00 - MO Center= 8.5D-17, 1.6D-17, -6.9D-17, r^2= 5.8D-01 + MO Center= 7.2D-17, 1.3D-16, -4.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.853812 1 Ar dzz 14 0.837199 1 Ar dxx - 16 0.306254 1 Ar dxz 18 0.194542 1 Ar dyz - + 15 1.651645 1 Ar dxy 16 -0.403856 1 Ar dxz + 18 -0.282411 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 1.227175D+00 - MO Center= -6.3D-17, -2.1D-16, 8.0D-17, r^2= 5.8D-01 + MO Center= 4.8D-18, -7.3D-18, -1.4D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.995439 1 Ar dyy 19 -0.500963 1 Ar dzz - 14 -0.494476 1 Ar dxx - + 18 1.426311 1 Ar dyz 16 -0.982544 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.816048D+00 - MO Center= 1.7D-17, -2.7D-17, 1.1D-17, r^2= 6.3D-01 + MO Center= 1.0D-17, -3.4D-18, 5.3D-18, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.853050 1 Ar s 14 -2.020441 1 Ar dxx 17 -2.020441 1 Ar dyy 19 -2.020441 1 Ar dzz 4 0.890001 1 Ar s 2 0.671875 1 Ar s 1 -0.195804 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.186327D+02 + MO Center= 2.1D-18, -2.5D-18, -2.1D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996224 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.242653D+01 + MO Center= 1.3D-17, -1.0D-16, -1.2D-18, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.057090 1 Ar s 1 -0.315508 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.608648D+00 + MO Center= -1.2D-17, 6.9D-18, 7.1D-18, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.866091 1 Ar px 7 -0.431903 1 Ar pz + 6 -0.247126 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-9.608648D+00 + MO Center= 3.3D-17, 4.8D-17, 1.3D-18, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.750641 1 Ar pz 5 0.497604 1 Ar px + 6 0.432034 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-9.608648D+00 + MO Center= 3.0D-18, 5.8D-17, -2.1D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.866026 1 Ar py 7 -0.497718 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.350345D+00 + MO Center= -2.6D-16, -1.3D-16, 1.6D-16, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.594628 1 Ar s 4 0.464803 1 Ar s + 2 0.380966 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-6.413157D-01 + MO Center= 9.2D-17, -5.9D-17, 9.1D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.667406 1 Ar pz 8 0.412076 1 Ar px + 9 0.262252 1 Ar py 13 0.258391 1 Ar pz + 7 -0.255433 1 Ar pz 11 0.159538 1 Ar px + 5 -0.157712 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-6.413157D-01 + MO Center= -6.9D-17, 2.2D-16, 1.7D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.782064 1 Ar py 12 0.302782 1 Ar py + 6 -0.299316 1 Ar py 8 -0.191304 1 Ar px + 10 -0.189189 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-6.413157D-01 + MO Center= 1.9D-16, 1.3D-16, -1.6D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.691093 1 Ar px 10 -0.450322 1 Ar pz + 11 0.267562 1 Ar px 5 -0.264499 1 Ar px + 13 -0.174346 1 Ar pz 7 0.172350 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 6.459401D-01 + MO Center= -3.1D-16, -1.3D-15, 1.7D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.180977 1 Ar py 9 -1.024071 1 Ar py + 6 0.281661 1 Ar py 11 0.260870 1 Ar px + 8 -0.226211 1 Ar px + + Vector 11 Occ=0.000000D+00 E= 6.459401D-01 + MO Center= -4.3D-17, -1.1D-16, -7.2D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.209103 1 Ar pz 10 -1.048460 1 Ar pz + 7 0.288369 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 6.459401D-01 + MO Center= -2.5D-16, -4.9D-17, 7.3D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.185622 1 Ar px 8 -1.028098 1 Ar px + 5 0.282768 1 Ar px 12 -0.264768 1 Ar py + 9 0.229591 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 7.766984D-01 + MO Center= 5.2D-16, 1.4D-15, 5.6D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.965988 1 Ar s 3 -1.279743 1 Ar s + 14 -0.287417 1 Ar dxx 17 -0.287417 1 Ar dyy + 19 -0.287417 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.227175D+00 + MO Center= 2.6D-17, 8.3D-17, -3.3D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.160045 1 Ar dxz 18 -0.936761 1 Ar dyz + 15 0.859169 1 Ar dxy + + Vector 15 Occ=0.000000D+00 E= 1.227175D+00 + MO Center= -1.1D-16, 2.6D-17, 4.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.977116 1 Ar dxx 19 -0.668654 1 Ar dzz + 17 -0.308462 1 Ar dyy + + Vector 16 Occ=0.000000D+00 E= 1.227175D+00 + MO Center= 1.1D-17, 1.7D-16, -9.9D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.945686 1 Ar dyy 19 -0.735649 1 Ar dzz + 14 -0.210037 1 Ar dxx + + Vector 17 Occ=0.000000D+00 E= 1.227175D+00 + MO Center= -1.3D-16, 1.4D-16, -9.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.494855 1 Ar dxy 16 -0.714050 1 Ar dxz + 18 0.500853 1 Ar dyz + + Vector 18 Occ=0.000000D+00 E= 1.227175D+00 + MO Center= 6.5D-17, 7.5D-17, 5.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.363353 1 Ar dyz 16 1.065385 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.816048D+00 + MO Center= 2.4D-17, 7.3D-19, 8.4D-18, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.853050 1 Ar s 14 -2.020441 1 Ar dxx + 17 -2.020441 1 Ar dyy 19 -2.020441 1 Ar dzz + 4 0.890001 1 Ar s 2 0.671875 1 Ar s + 1 -0.195804 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.4s wall: 1.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 9 7 8 11 + overlap 1.000 1.000 0.992 0.997 0.990 1.000 0.718 0.799 0.715 0.992 + alpha 11 12 13 14 15 16 17 18 19 + beta 12 10 13 15 16 18 17 14 19 + overlap 0.835 0.833 1.000 0.733 0.734 0.923 0.876 0.825 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.24E-4 2.24E-4 4.48E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.40E-2 2.50E-2 2.55E-2 2.55E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.18 0.19 0.19 0.19 0.19 0.19 3.74E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 6.60E-2 7.00E-2 7.40E-2 6.55E-2 6.85E-2 7.17E-2 1.30E-3 0.0 0.0 0.0 +dft:tabcd 40 47 55 4.00E-2 4.22E-2 4.60E-2 4.32E-2 4.42E-2 4.69E-2 8.52E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.50E-2 1.80E-2 2.00E-2 1.73E-2 1.77E-2 1.86E-2 3.38E-4 0.0 0.0 0.0 +dft:excf 40 47 55 1.50E-2 1.90E-2 2.30E-2 1.84E-2 1.91E-2 2.00E-2 3.64E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.25E-3 2.00E-3 7.14E-4 7.15E-4 7.16E-4 6.51E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.82E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 5.00E-4 1.00E-3 9.73E-4 9.77E-4 9.81E-4 9.81E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 2.00E-3 3.00E-3 3.38E-3 3.38E-3 3.38E-3 6.76E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.18 0.19 0.19 0.19 0.19 0.19 3.75E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 5.00E-4 1.00E-3 2.14E-3 2.20E-3 2.23E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 7.75E-3 1.00E-2 9.54E-3 9.59E-3 9.60E-3 9.60E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.22 0.22 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 +dft:total 1 1 1 0.22 0.23 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + Bc95 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -18533,12 +28623,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + B95 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -18550,7 +28640,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18565,7 +28655,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18574,18 +28664,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B95 Correlation (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.4708298) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -18594,191 +28678,467 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 10.3 + Time prior to 1st pass: 10.3 - Time after variat. SCF: 75.1 - Time prior to 1st pass: 75.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.5383102936 -5.28D+02 4.48D-03 6.55D-03 75.4 - d= 0,ls=0.0,diis 2 -527.5389732256 -6.63D-04 9.59D-04 3.85D-04 75.6 - d= 0,ls=0.0,diis 3 -527.5390056925 -3.25D-05 7.59D-05 1.85D-06 75.9 - d= 0,ls=0.0,diis 4 -527.5390058825 -1.90D-07 7.43D-06 1.35D-08 76.1 + d= 0,ls=0.0,diis 1 -527.5383102925 -5.28D+02 2.24D-03 1.64D-03 10.3 + 2.24D-03 1.64D-03 + d= 0,ls=0.0,diis 2 -527.5389732247 -6.63D-04 4.80D-04 9.63D-05 10.4 + 4.80D-04 9.63D-05 + d= 0,ls=0.0,diis 3 -527.5390056916 -3.25D-05 3.79D-05 4.63D-07 10.4 + 3.79D-05 4.63D-07 + d= 0,ls=0.0,diis 4 -527.5390058816 -1.90D-07 3.71D-06 3.37D-09 10.4 + 3.71D-06 3.37D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.539005882495 - One electron energy = -728.488654290311 - Coulomb energy = 231.912047895403 - Exchange-Corr. energy = -30.962399487587 + Total DFT energy = -527.539005881569 + One electron energy = -728.488654312867 + Coulomb energy = 231.912047920163 + Exchange-Corr. energy = -30.962399488865 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000110419 - Total iterative time = 1.1s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.186112D+02 - MO Center= -2.0D-18, -3.6D-18, -4.8D-19, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.186112D+02 + MO Center= -2.0D-18, 2.6D-18, -5.5D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996356 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.234024D+01 - MO Center= -1.1D-16, -8.7D-17, -1.3D-16, r^2= 5.6D-02 + + Vector 2 Occ=1.000000D+00 E=-1.234024D+01 + MO Center= -3.0D-17, 4.0D-17, -3.0D-17, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.053093 1 Ar s 1 -0.313836 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.599172D+00 - MO Center= 8.1D-17, 1.3D-17, -2.3D-17, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-9.599172D+00 + MO Center= 1.4D-17, 1.7D-18, 2.2D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.931973 1 Ar px 6 0.331380 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-9.599172D+00 - MO Center= 3.3D-17, -2.9D-17, 7.8D-17, r^2= 4.9D-02 + 7 0.966892 1 Ar pz 6 -0.248470 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-9.599172D+00 + MO Center= -1.5D-17, -1.3D-17, -6.8D-18, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.934059 1 Ar pz 6 -0.266770 1 Ar py - 5 0.230197 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-9.599172D+00 - MO Center= -2.5D-17, 8.9D-17, 2.0D-17, r^2= 4.9D-02 + 5 0.736359 1 Ar px 6 0.653309 1 Ar py + 7 0.166088 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-9.599172D+00 + MO Center= 1.7D-17, -3.6D-17, -5.6D-18, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.903130 1 Ar py 7 0.325456 1 Ar pz - 5 -0.273967 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-1.307244D+00 - MO Center= 3.2D-16, -1.8D-18, 7.2D-17, r^2= 6.6D-01 + 6 -0.712792 1 Ar py 5 0.674086 1 Ar px + 7 -0.184817 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.307244D+00 + MO Center= 6.5D-18, -5.6D-17, 1.5D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.627645 1 Ar s 4 0.453790 1 Ar s 2 0.388093 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-6.248807D-01 - MO Center= 3.7D-17, 2.8D-17, -7.9D-18, r^2= 9.2D-01 + + Vector 7 Occ=1.000000D+00 E=-6.248807D-01 + MO Center= 9.0D-17, -3.5D-17, -3.5D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.816195 1 Ar py 12 0.326346 1 Ar py - 6 -0.313873 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-6.248807D-01 - MO Center= -2.8D-16, 6.0D-17, 4.5D-17, r^2= 9.2D-01 + 8 0.648816 1 Ar px 9 0.489316 1 Ar py + 11 0.259421 1 Ar px 5 -0.249506 1 Ar px + 12 0.195647 1 Ar py 6 -0.188169 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-6.248807D-01 + MO Center= -1.7D-16, 1.5D-16, -1.2D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.815925 1 Ar px 11 0.326238 1 Ar px - 5 -0.313769 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-6.248807D-01 - MO Center= 8.1D-17, -5.7D-16, 1.2D-17, r^2= 9.2D-01 + 10 0.663241 1 Ar pz 8 0.358152 1 Ar px + 9 -0.323567 1 Ar py 13 0.265189 1 Ar pz + 7 -0.255053 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-6.248807D-01 + MO Center= -6.0D-18, -4.8D-17, 2.9D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.818977 1 Ar pz 13 0.327458 1 Ar pz - 7 -0.314943 1 Ar pz - + 9 0.573351 1 Ar py 10 0.469578 1 Ar pz + 8 -0.351599 1 Ar px 12 0.229248 1 Ar py + 6 -0.220486 1 Ar py 13 0.187755 1 Ar pz + 7 -0.180579 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 5.860311D-01 - MO Center= 6.5D-17, 1.0D-16, 1.8D-16, r^2= 2.5D+00 + MO Center= 2.7D-16, -5.3D-17, 2.9D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.211619 1 Ar py 9 -1.057708 1 Ar py - 6 0.292535 1 Ar py - + 11 1.212395 1 Ar px 8 -1.058384 1 Ar px + 5 0.292722 1 Ar px + Vector 11 Occ=0.000000D+00 E= 5.860311D-01 - MO Center= 1.2D-15, 2.6D-17, -1.4D-16, r^2= 2.5D+00 + MO Center= -6.5D-17, -2.5D-16, 7.6D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.205635 1 Ar px 8 -1.052484 1 Ar px - 5 0.291090 1 Ar px - + 13 1.135610 1 Ar pz 10 -0.991353 1 Ar pz + 12 -0.424625 1 Ar py 9 0.370685 1 Ar py + 7 0.274183 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 5.860311D-01 - MO Center= 1.1D-16, -1.0D-16, 6.7D-16, r^2= 2.5D+00 + MO Center= -8.3D-18, -2.6D-17, -4.3D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.206439 1 Ar pz 10 -1.053185 1 Ar pz - 7 0.291284 1 Ar pz - + 12 1.136297 1 Ar py 9 -0.991954 1 Ar py + 13 0.424742 1 Ar pz 10 -0.370787 1 Ar pz + 6 0.274349 1 Ar py + Vector 13 Occ=0.000000D+00 E= 7.016197D-01 - MO Center= -1.3D-15, -3.9D-18, -5.4D-16, r^2= 1.7D+00 + MO Center= -2.4D-16, 4.1D-16, -7.3D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.969016 1 Ar s 3 -1.278082 1 Ar s 14 -0.285525 1 Ar dxx 17 -0.285525 1 Ar dyy 19 -0.285525 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.163598D+00 - MO Center= -1.3D-16, -3.2D-17, -3.8D-16, r^2= 5.8D-01 + MO Center= -3.1D-17, -5.5D-17, -4.5D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.927576 1 Ar dzz 16 0.556215 1 Ar dxz - 17 -0.483688 1 Ar dyy 14 -0.443888 1 Ar dxx - 15 0.266650 1 Ar dxy 18 0.191698 1 Ar dyz - + 19 0.985778 1 Ar dzz 17 -0.637516 1 Ar dyy + 14 -0.348261 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 1.163598D+00 - MO Center= -2.7D-16, -5.4D-17, 1.4D-16, r^2= 5.8D-01 + MO Center= 7.1D-17, -1.1D-16, 6.3D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.164999 1 Ar dxz 15 1.054762 1 Ar dxy - 19 -0.353862 1 Ar dzz 14 0.339225 1 Ar dxx - 18 0.221909 1 Ar dyz - + 14 0.937223 1 Ar dxx 17 -0.770210 1 Ar dyy + 19 -0.167013 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 1.163598D+00 - MO Center= 1.5D-16, -6.9D-17, -5.6D-18, r^2= 5.8D-01 + MO Center= 6.6D-17, 3.3D-17, 5.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.849534 1 Ar dyy 14 0.822894 1 Ar dxx - 15 -0.446660 1 Ar dxy - + 16 1.371291 1 Ar dxz 15 0.937907 1 Ar dxy + 18 -0.489092 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 1.163598D+00 - MO Center= -9.8D-17, -1.1D-16, 6.0D-17, r^2= 5.8D-01 + MO Center= 2.7D-18, -7.6D-17, 6.0D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.186224 1 Ar dxy 16 -1.152856 1 Ar dxz - 18 0.396850 1 Ar dyz 17 -0.187974 1 Ar dyy - + 18 1.596624 1 Ar dyz 15 0.660841 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 1.163598D+00 - MO Center= 6.8D-17, 5.3D-16, -2.3D-16, r^2= 5.8D-01 + MO Center= 3.3D-17, 1.3D-16, -1.2D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.660247 1 Ar dyz 15 -0.457977 1 Ar dxy - + 15 1.297169 1 Ar dxy 16 -1.051140 1 Ar dxz + 18 -0.459832 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.624589D+00 - MO Center= 6.7D-18, -6.8D-18, 1.3D-17, r^2= 6.3D-01 + MO Center= -5.9D-18, -6.7D-18, 1.9D-18, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.848719 1 Ar s 14 -2.020897 1 Ar dxx 17 -2.020897 1 Ar dyy 19 -2.020897 1 Ar dzz 4 0.888992 1 Ar s 2 0.674078 1 Ar s 1 -0.196419 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.186112D+02 + MO Center= 1.1D-18, 1.4D-18, -3.7D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996356 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.234024D+01 + MO Center= 5.4D-18, 2.0D-17, -3.0D-17, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.053093 1 Ar s 1 -0.313836 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.599172D+00 + MO Center= -1.9D-17, -1.2D-17, -1.8D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.738884 1 Ar py 5 0.669932 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-9.599172D+00 + MO Center= -1.7D-17, -8.1D-18, -1.9D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.956096 1 Ar pz 5 -0.238371 1 Ar px + 6 0.160255 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-9.599172D+00 + MO Center= 2.8D-18, -2.0D-17, -1.1D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.700709 1 Ar px 6 -0.651914 1 Ar py + 7 0.283969 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.307244D+00 + MO Center= 1.5D-16, 7.0D-17, 1.0D-16, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.627645 1 Ar s 4 0.453790 1 Ar s + 2 0.388093 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-6.248807D-01 + MO Center= -1.5D-16, -6.0D-18, -7.2D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.756140 1 Ar px 10 0.314429 1 Ar pz + 11 0.302333 1 Ar px 5 -0.290778 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-6.248807D-01 + MO Center= 9.5D-19, -3.0D-18, 4.4D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.701457 1 Ar pz 8 -0.309926 1 Ar px + 9 0.291136 1 Ar py 13 0.280469 1 Ar pz + 7 -0.269750 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-6.248807D-01 + MO Center= 1.7D-17, -2.8D-17, -7.1D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.765410 1 Ar py 12 0.306040 1 Ar py + 6 -0.294343 1 Ar py 10 -0.286267 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 5.860311D-01 + MO Center= 9.2D-17, 7.4D-17, 2.7D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.958037 1 Ar px 8 -0.836338 1 Ar px + 12 0.720952 1 Ar py 9 -0.629369 1 Ar py + 5 0.231310 1 Ar px 13 0.184353 1 Ar pz + 6 0.174067 1 Ar py 10 -0.160934 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 5.860311D-01 + MO Center= -3.3D-17, -8.4D-17, 4.7D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.192492 1 Ar pz 10 -1.041010 1 Ar pz + 7 0.287917 1 Ar pz 12 -0.211121 1 Ar py + 9 0.184303 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 5.860311D-01 + MO Center= 2.8D-16, -3.7D-16, -1.7D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.952496 1 Ar py 9 -0.831500 1 Ar py + 11 -0.740793 1 Ar px 8 0.646690 1 Ar px + 6 0.229972 1 Ar py 5 -0.178858 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 7.016197D-01 + MO Center= -4.3D-16, 4.8D-16, -4.7D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.969016 1 Ar s 3 -1.278082 1 Ar s + 14 -0.285525 1 Ar dxx 17 -0.285525 1 Ar dyy + 19 -0.285525 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.163598D+00 + MO Center= 1.5D-17, -3.9D-18, 2.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.994266 1 Ar dzz 14 -0.585026 1 Ar dxx + 17 -0.409240 1 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.163598D+00 + MO Center= -1.6D-17, -5.6D-17, -6.8D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.911962 1 Ar dyy 14 -0.810594 1 Ar dxx + + Vector 16 Occ=0.000000D+00 E= 1.163598D+00 + MO Center= 2.1D-17, -6.3D-17, -7.1D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.239033 1 Ar dxz 18 -0.916760 1 Ar dyz + 15 0.788907 1 Ar dxy + + Vector 17 Occ=0.000000D+00 E= 1.163598D+00 + MO Center= -1.8D-17, -2.5D-17, -5.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.411054 1 Ar dyz 16 1.001610 1 Ar dxz + + Vector 18 Occ=0.000000D+00 E= 1.163598D+00 + MO Center= -3.4D-17, 1.4D-16, -7.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.539797 1 Ar dxy 16 -0.679063 1 Ar dxz + 18 0.406863 1 Ar dyz + + Vector 19 Occ=0.000000D+00 E= 4.624589D+00 + MO Center= -4.6D-18, -6.7D-18, 4.4D-19, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.848719 1 Ar s 14 -2.020897 1 Ar dxx + 17 -2.020897 1 Ar dyy 19 -2.020897 1 Ar dzz + 4 0.888992 1 Ar s 2 0.674078 1 Ar s + 1 -0.196419 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.2s wall: 1.2s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 7 8 10 + overlap 1.000 1.000 0.887 0.987 0.888 1.000 0.711 0.690 0.900 0.789 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.983 0.773 1.000 0.963 0.964 0.963 0.805 0.842 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.81E-4 1.82E-4 1.83E-4 4.57E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.50E-2 2.60E-2 2.59E-2 2.59E-2 2.59E-2 2.59E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.15 0.15 0.16 0.16 0.16 0.16 3.93E-2 0.0 0.0 0.0 +dft:xcrho 28 38 48 5.40E-2 5.57E-2 5.80E-2 5.33E-2 5.45E-2 5.55E-2 1.16E-3 0.0 0.0 0.0 +dft:tabcd 28 38 48 2.90E-2 3.37E-2 3.70E-2 3.28E-2 3.52E-2 3.72E-2 7.75E-4 0.0 0.0 0.0 +dft:ebf 28 38 48 1.10E-2 1.17E-2 1.30E-2 1.36E-2 1.41E-2 1.49E-2 3.11E-4 0.0 0.0 0.0 +dft:excf 28 38 48 2.30E-2 2.40E-2 2.50E-2 2.25E-2 2.35E-2 2.50E-2 5.21E-4 0.0 0.0 0.0 +dft:diag 9 9 9 9.99E-4 1.00E-3 1.00E-3 5.79E-4 5.81E-4 5.82E-4 6.47E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.10E-5 3.13E-5 3.19E-5 7.99E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 7.71E-4 7.73E-4 7.74E-4 9.67E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.75E-3 2.00E-3 2.74E-3 2.74E-3 2.74E-3 6.85E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.15 0.15 0.16 0.16 0.16 0.16 3.94E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 5.00E-4 1.00E-3 1.70E-3 1.76E-3 1.78E-3 2.92E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 7.00E-3 1.00E-2 9.55E-3 9.59E-3 9.60E-3 9.60E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.18 0.19 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 +dft:total 1 1 1 0.19 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.54D+02 + with a timing overhead of 1.02D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cpw6b95 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F T F F F 1.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -18796,12 +29156,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + PW6B95 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -18813,7 +29173,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18828,7 +29188,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18837,18 +29197,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PW6B95 Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -18857,195 +29211,478 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 10.5 + Time prior to 1st pass: 10.5 - Time after variat. SCF: 76.3 - Time prior to 1st pass: 76.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.5550400597 -5.28D+02 4.47D-03 6.45D-03 76.5 - d= 0,ls=0.0,diis 2 -527.5556982682 -6.58D-04 9.57D-04 3.85D-04 76.8 - d= 0,ls=0.0,diis 3 -527.5557309752 -3.27D-05 7.35D-05 1.74D-06 77.1 - d= 0,ls=0.0,diis 4 -527.5557311494 -1.74D-07 7.14D-06 1.24D-08 77.3 + d= 0,ls=0.0,diis 1 -527.5550400585 -5.28D+02 2.24D-03 1.61D-03 10.5 + 2.24D-03 1.61D-03 + d= 0,ls=0.0,diis 2 -527.5556982671 -6.58D-04 4.79D-04 9.62D-05 10.6 + 4.79D-04 9.62D-05 + d= 0,ls=0.0,diis 3 -527.5557309742 -3.27D-05 3.67D-05 4.35D-07 10.6 + 3.67D-05 4.35D-07 + d= 0,ls=0.0,diis 4 -527.5557311483 -1.74D-07 3.57D-06 3.10D-09 10.6 + 3.57D-06 3.10D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.555731149372 - One electron energy = -728.488903771153 - Coulomb energy = 231.912272231187 - Exchange-Corr. energy = -30.979099609406 + Total DFT energy = -527.555731148326 + One electron energy = -728.488903797790 + Coulomb energy = 231.912272260348 + Exchange-Corr. energy = -30.979099610885 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000110441 - Total iterative time = 1.1s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.186127D+02 - MO Center= -1.9D-18, -6.2D-19, 1.7D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.186127D+02 + MO Center= 1.1D-18, -1.0D-19, -3.3D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996357 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.234069D+01 - MO Center= -4.2D-17, -3.4D-17, -8.5D-17, r^2= 5.6D-02 + + Vector 2 Occ=1.000000D+00 E=-1.234069D+01 + MO Center= 2.6D-17, 7.4D-17, 1.1D-16, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.053081 1 Ar s 1 -0.313830 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.599848D+00 - MO Center= -5.4D-18, -2.0D-17, 2.6D-17, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-9.599848D+00 + MO Center= 4.1D-17, 4.1D-17, -5.1D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.705834 1 Ar pz 5 -0.617829 1 Ar px - 6 -0.341624 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-9.599848D+00 - MO Center= 3.9D-17, 3.2D-17, 5.0D-17, r^2= 4.9D-02 + 7 0.802048 1 Ar pz 5 -0.561231 1 Ar px + 6 -0.195857 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-9.599848D+00 + MO Center= -2.7D-17, -1.7D-19, -5.2D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.704417 1 Ar pz 5 0.584107 1 Ar px - 6 0.399045 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-9.599848D+00 - MO Center= -3.8D-17, -9.7D-19, 1.8D-17, r^2= 4.9D-02 + 5 0.823685 1 Ar px 7 0.560123 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-9.599848D+00 + MO Center= 1.7D-18, -7.3D-17, -1.7D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.848927 1 Ar py 5 -0.523190 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-1.307546D+00 - MO Center= 7.9D-17, 3.1D-18, 1.7D-16, r^2= 6.6D-01 + 6 0.976644 1 Ar py 7 0.199004 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.307546D+00 + MO Center= -2.1D-16, -1.4D-18, -2.3D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.628031 1 Ar s 4 0.453754 1 Ar s 2 0.388150 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-6.252713D-01 - MO Center= 7.8D-19, -3.2D-17, 2.0D-16, r^2= 9.2D-01 + + Vector 7 Occ=1.000000D+00 E=-6.252713D-01 + MO Center= 1.3D-16, 1.6D-17, 9.7D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.770558 1 Ar px 11 0.308140 1 Ar px - 5 -0.296325 1 Ar px 10 -0.280728 1 Ar pz - - Vector 8 Occ=2.000000D+00 E=-6.252713D-01 - MO Center= -1.4D-16, -8.5D-17, -3.1D-16, r^2= 9.2D-01 + 8 0.583208 1 Ar px 9 -0.414321 1 Ar py + 10 0.401268 1 Ar pz 11 0.233220 1 Ar px + 5 -0.224278 1 Ar px 12 -0.165684 1 Ar py + 13 0.160464 1 Ar pz 6 0.159331 1 Ar py + 7 -0.154311 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-6.252713D-01 + MO Center= 2.2D-16, -7.1D-17, 2.6D-18, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.660865 1 Ar pz 9 0.417114 1 Ar py - 13 0.264275 1 Ar pz 7 -0.254142 1 Ar pz - 8 0.249163 1 Ar px 12 0.166801 1 Ar py - 6 -0.160405 1 Ar py - - Vector 9 Occ=2.000000D+00 E=-6.252713D-01 - MO Center= -3.2D-18, 1.4D-16, -1.3D-16, r^2= 9.2D-01 + 10 0.652793 1 Ar pz 8 -0.492836 1 Ar px + 13 0.261047 1 Ar pz 7 -0.251038 1 Ar pz + 11 -0.197081 1 Ar px 5 0.189525 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-6.252713D-01 + MO Center= 1.9D-16, 1.9D-16, 1.3D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.706105 1 Ar py 10 -0.396558 1 Ar pz - 12 0.282366 1 Ar py 6 -0.271539 1 Ar py - 13 -0.158580 1 Ar pz 7 0.152500 1 Ar pz - + 9 0.705241 1 Ar py 8 0.299650 1 Ar px + 10 0.292667 1 Ar pz 12 0.282021 1 Ar py + 6 -0.271207 1 Ar py + Vector 10 Occ=0.000000D+00 E= 5.851153D-01 - MO Center= -3.5D-17, -6.0D-18, 8.2D-16, r^2= 2.5D+00 + MO Center= -1.2D-16, -3.4D-17, 8.6D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.212331 1 Ar pz 10 -1.058358 1 Ar pz - 7 0.292720 1 Ar pz - + 11 0.982938 1 Ar px 8 -0.858100 1 Ar px + 12 -0.710023 1 Ar py 9 0.619847 1 Ar py + 5 0.237332 1 Ar px 6 -0.171437 1 Ar py + Vector 11 Occ=0.000000D+00 E= 5.851153D-01 - MO Center= -4.5D-16, -3.9D-16, -8.6D-17, r^2= 2.5D+00 + MO Center= -3.9D-16, -3.5D-16, -2.8D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.870503 1 Ar px 12 0.844696 1 Ar py - 8 -0.759945 1 Ar px 9 -0.737415 1 Ar py - 5 0.210185 1 Ar px 6 0.203954 1 Ar py - + 12 0.907274 1 Ar py 9 -0.792045 1 Ar py + 11 0.637532 1 Ar px 8 -0.556562 1 Ar px + 13 0.491913 1 Ar pz 10 -0.429437 1 Ar pz + 6 0.219063 1 Ar py 5 0.153933 1 Ar px + Vector 12 Occ=0.000000D+00 E= 5.851153D-01 - MO Center= 2.5D-16, -2.3D-16, -5.0D-18, r^2= 2.5D+00 + MO Center= -9.1D-17, -3.0D-16, 4.3D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.869751 1 Ar py 11 0.844726 1 Ar px - 9 0.759288 1 Ar py 8 -0.737441 1 Ar px - 6 -0.210003 1 Ar py 5 0.203961 1 Ar px - + 13 1.108297 1 Ar pz 10 -0.967538 1 Ar pz + 12 -0.379857 1 Ar py 9 0.331613 1 Ar py + 11 -0.314574 1 Ar px 8 0.274622 1 Ar px + 7 0.267600 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 7.007682D-01 - MO Center= 1.7D-16, 6.8D-16, -7.7D-16, r^2= 1.7D+00 + MO Center= 4.3D-16, 5.3D-16, -3.3D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.969014 1 Ar s 3 -1.278163 1 Ar s 14 -0.285464 1 Ar dxx 17 -0.285464 1 Ar dyy 19 -0.285464 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.163001D+00 - MO Center= 1.2D-17, 2.8D-17, -9.1D-17, r^2= 5.8D-01 + MO Center= 1.9D-16, -5.5D-18, 9.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.963756 1 Ar dzz 17 -0.701324 1 Ar dyy - 14 -0.262432 1 Ar dxx - + 14 0.913758 1 Ar dxx 19 -0.792504 1 Ar dzz + Vector 15 Occ=0.000000D+00 E= 1.163001D+00 - MO Center= 3.5D-17, -4.9D-18, 1.2D-17, r^2= 5.8D-01 + MO Center= 1.6D-16, -4.2D-17, 3.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.962453 1 Ar dxx 17 -0.702542 1 Ar dyy - 19 -0.259912 1 Ar dzz - + 17 0.868964 1 Ar dyy 18 -0.704600 1 Ar dyz + 19 -0.573923 1 Ar dzz 16 -0.332891 1 Ar dxz + 14 -0.295041 1 Ar dxx 15 -0.222827 1 Ar dxy + Vector 16 Occ=0.000000D+00 E= 1.163001D+00 - MO Center= -9.5D-17, -8.7D-18, 1.4D-16, r^2= 5.8D-01 + MO Center= 6.6D-17, 9.3D-17, -4.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.613825 1 Ar dxz 15 -0.570657 1 Ar dxy - 18 0.179077 1 Ar dyz - + 18 1.232590 1 Ar dyz 16 0.865770 1 Ar dxz + 17 0.472400 1 Ar dyy 14 -0.276458 1 Ar dxx + 15 0.234941 1 Ar dxy 19 -0.195942 1 Ar dzz + Vector 17 Occ=0.000000D+00 E= 1.163001D+00 - MO Center= 4.8D-17, 1.1D-16, 4.5D-17, r^2= 5.8D-01 + MO Center= -3.1D-17, 1.7D-16, 4.1D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.616335 1 Ar dxy 16 0.527243 1 Ar dxz - 18 0.318526 1 Ar dyz - + 15 1.688965 1 Ar dxy 18 -0.374108 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 1.163001D+00 - MO Center= 8.3D-18, -3.9D-17, -2.9D-17, r^2= 5.8D-01 + MO Center= 3.7D-17, -1.7D-17, -2.4D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.692431 1 Ar dyz 16 -0.275574 1 Ar dxz - 15 -0.244082 1 Ar dxy - + 16 1.455558 1 Ar dxz 18 -0.908841 1 Ar dyz + 15 -0.193017 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.622888D+00 - MO Center= 3.0D-18, 1.1D-17, -9.6D-18, r^2= 6.3D-01 + MO Center= 3.8D-18, 1.5D-19, 9.3D-19, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.848630 1 Ar s 14 -2.020907 1 Ar dxx 17 -2.020907 1 Ar dyy 19 -2.020907 1 Ar dzz 4 0.889013 1 Ar s 2 0.674063 1 Ar s 1 -0.196412 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.186127D+02 + MO Center= 9.6D-19, -1.5D-18, -1.5D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996357 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.234069D+01 + MO Center= 1.4D-17, -1.1D-16, 9.9D-17, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.053081 1 Ar s 1 -0.313830 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.599848D+00 + MO Center= -4.0D-18, -1.6D-17, -7.8D-18, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.815858 1 Ar px 7 0.453213 1 Ar pz + 6 0.354394 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-9.599848D+00 + MO Center= 3.8D-17, -2.0D-17, -3.6D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.860367 1 Ar pz 5 -0.503041 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-9.599848D+00 + MO Center= -2.1D-17, 5.9D-17, -4.7D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.931497 1 Ar py 5 -0.279189 1 Ar px + 7 -0.225807 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.307546D+00 + MO Center= -2.4D-16, 2.5D-16, -6.2D-18, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.628031 1 Ar s 4 0.453754 1 Ar s + 2 0.388150 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-6.252713D-01 + MO Center= 2.3D-16, 1.4D-16, -2.5D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.577332 1 Ar px 10 -0.516096 1 Ar pz + 9 -0.270448 1 Ar py 11 0.230870 1 Ar px + 5 -0.222018 1 Ar px 13 -0.206383 1 Ar pz + 7 0.198469 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-6.252713D-01 + MO Center= -1.4D-16, 1.5D-16, 7.0D-18, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.626695 1 Ar py 8 0.484296 1 Ar px + 12 0.250610 1 Ar py 6 -0.241001 1 Ar py + 10 0.213355 1 Ar pz 11 0.193666 1 Ar px + 5 -0.186240 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-6.252713D-01 + MO Center= 1.2D-16, -9.4D-17, 1.9D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.600777 1 Ar pz 9 -0.454886 1 Ar py + 8 0.323967 1 Ar px 13 0.240246 1 Ar pz + 7 -0.231034 1 Ar pz 12 -0.181905 1 Ar py + 6 0.174930 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 5.851153D-01 + MO Center= -7.9D-16, -2.3D-17, 1.9D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.188106 1 Ar px 8 -1.037211 1 Ar px + 5 0.286871 1 Ar px 13 -0.244745 1 Ar pz + 10 0.213661 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 5.851153D-01 + MO Center= 2.1D-17, 3.3D-16, 9.8D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.136814 1 Ar py 9 -0.992433 1 Ar py + 13 0.412941 1 Ar pz 10 -0.360496 1 Ar pz + 6 0.274486 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 5.851153D-01 + MO Center= -5.2D-17, 5.7D-17, -1.5D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.114069 1 Ar pz 10 -0.972576 1 Ar pz + 12 -0.423261 1 Ar py 9 0.369505 1 Ar py + 7 0.268994 1 Ar pz 11 0.226431 1 Ar px + 8 -0.197673 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 7.007682D-01 + MO Center= 8.1D-16, -4.6D-16, -7.0D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.969014 1 Ar s 3 -1.278163 1 Ar s + 14 -0.285464 1 Ar dxx 17 -0.285464 1 Ar dyy + 19 -0.285464 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.163001D+00 + MO Center= 4.4D-18, -2.4D-17, -8.0D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.961032 1 Ar dzz 14 -0.716963 1 Ar dxx + 17 -0.244069 1 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.163001D+00 + MO Center= -2.5D-17, 1.7D-16, -8.0D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.969494 1 Ar dyy 14 -0.696475 1 Ar dxx + 19 -0.273019 1 Ar dzz + + Vector 16 Occ=0.000000D+00 E= 1.163001D+00 + MO Center= -2.9D-17, 7.9D-17, 5.3D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.422572 1 Ar dxy 18 -0.704778 1 Ar dyz + 16 0.690319 1 Ar dxz + + Vector 17 Occ=0.000000D+00 E= 1.163001D+00 + MO Center= 8.1D-17, 3.2D-17, -8.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.490375 1 Ar dxz 15 -0.844991 1 Ar dxy + 18 -0.248811 1 Ar dyz + + Vector 18 Occ=0.000000D+00 E= 1.163001D+00 + MO Center= 2.8D-17, 5.9D-18, 5.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.561999 1 Ar dyz 16 0.548394 1 Ar dxz + 15 0.508699 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.622888D+00 + MO Center= 1.1D-17, 1.3D-18, -1.9D-18, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.848630 1 Ar s 14 -2.020907 1 Ar dxx + 17 -2.020907 1 Ar dyy 19 -2.020907 1 Ar dzz + 4 0.889013 1 Ar s 2 0.674063 1 Ar s + 1 -0.196412 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.2s wall: 1.2s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 9 7 8 10 + overlap 1.000 1.000 0.964 0.905 0.884 1.000 0.919 0.899 0.965 0.792 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 18 16 17 19 + overlap 0.879 0.900 1.000 0.926 0.802 0.839 0.887 0.855 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.83E-4 1.83E-4 1.84E-4 4.60E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.50E-2 2.60E-2 2.54E-2 2.54E-2 2.54E-2 2.54E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.15 0.16 0.16 0.16 0.16 0.16 3.95E-2 0.0 0.0 0.0 +dft:xcrho 24 38 52 4.60E-2 5.50E-2 6.40E-2 5.33E-2 5.45E-2 5.57E-2 1.07E-3 0.0 0.0 0.0 +dft:tabcd 24 38 52 3.40E-2 3.67E-2 3.80E-2 3.31E-2 3.52E-2 3.79E-2 7.29E-4 0.0 0.0 0.0 +dft:ebf 24 38 52 1.20E-2 1.47E-2 1.80E-2 1.37E-2 1.42E-2 1.49E-2 2.87E-4 0.0 0.0 0.0 +dft:excf 24 38 52 1.90E-2 2.12E-2 2.50E-2 2.23E-2 2.35E-2 2.49E-2 4.79E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 5.74E-4 5.75E-4 5.76E-4 6.40E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.79E-5 3.00E-5 3.22E-5 8.05E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 9.99E-4 1.00E-3 1.00E-3 8.19E-4 8.19E-4 8.20E-4 1.02E-4 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.00E-3 3.00E-3 2.79E-3 2.79E-3 2.79E-3 6.97E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.15 0.16 0.16 0.16 0.16 0.16 3.96E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 2.00E-3 2.00E-3 2.00E-3 1.71E-3 1.77E-3 1.79E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 8.00E-3 1.00E-2 9.78E-3 9.82E-3 9.83E-3 9.83E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.19 0.20 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 +dft:total 1 1 1 0.20 0.20 0.21 0.21 0.21 0.21 0.21 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.54D+02 + with a timing overhead of 1.27D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cpwb6k uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F T F F F 1.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -19063,12 +29700,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + PWB6K Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -19080,7 +29717,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19095,7 +29732,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19104,18 +29741,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PWB6K Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -19124,191 +29755,481 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 10.7 + Time prior to 1st pass: 10.7 - Time after variat. SCF: 77.4 - Time prior to 1st pass: 77.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.5183482582 -5.28D+02 4.47D-03 6.76D-03 77.7 - d= 0,ls=0.0,diis 2 -527.5190138864 -6.66D-04 9.61D-04 3.82D-04 78.0 - d= 0,ls=0.0,diis 3 -527.5190456900 -3.18D-05 7.95D-05 2.07D-06 78.2 - d= 0,ls=0.0,diis 4 -527.5190459112 -2.21D-07 7.81D-06 1.50D-08 78.5 + d= 0,ls=0.0,diis 1 -527.5183482572 -5.28D+02 2.23D-03 1.69D-03 10.7 + 2.23D-03 1.69D-03 + d= 0,ls=0.0,diis 2 -527.5190138855 -6.66D-04 4.80D-04 9.55D-05 10.8 + 4.80D-04 9.55D-05 + d= 0,ls=0.0,diis 3 -527.5190456892 -3.18D-05 3.98D-05 5.17D-07 10.8 + 3.98D-05 5.17D-07 + d= 0,ls=0.0,diis 4 -527.5190459104 -2.21D-07 3.90D-06 3.76D-09 10.8 + 3.90D-06 3.76D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.519045911246 - One electron energy = -728.486068559288 - Coulomb energy = 231.909373107439 - Exchange-Corr. energy = -30.942350459398 + Total DFT energy = -527.519045910399 + One electron energy = -728.486068579073 + Coulomb energy = 231.909373129211 + Exchange-Corr. energy = -30.942350460537 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000110432 - Total iterative time = 1.1s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.186101D+02 - MO Center= 1.0D-18, 3.4D-19, 1.9D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.186101D+02 + MO Center= -7.8D-19, 5.0D-19, -3.4D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996355 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.234003D+01 - MO Center= -3.5D-17, 3.1D-17, -9.8D-17, r^2= 5.6D-02 + + Vector 2 Occ=1.000000D+00 E=-1.234003D+01 + MO Center= 7.0D-17, -6.7D-17, -8.1D-17, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.053124 1 Ar s 1 -0.313850 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.598428D+00 - MO Center= 3.7D-18, 1.5D-17, -1.2D-18, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-9.598428D+00 + MO Center= -5.7D-18, 4.8D-18, 3.5D-18, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.780405 1 Ar px 6 0.556572 1 Ar py - 7 0.278971 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-9.598428D+00 - MO Center= 3.3D-17, -1.9D-17, 4.2D-17, r^2= 4.9D-02 + 5 0.874512 1 Ar px 6 0.415155 1 Ar py + 7 0.243935 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-9.598428D+00 + MO Center= -2.6D-17, 5.0D-17, -2.3D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.732071 1 Ar py 7 -0.606150 1 Ar pz - 5 -0.305421 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-9.598428D+00 - MO Center= -4.1D-17, -8.8D-18, 1.5D-17, r^2= 4.9D-02 + 6 0.873070 1 Ar py 7 -0.371045 1 Ar pz + 5 -0.310972 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-9.598428D+00 + MO Center= -1.0D-17, 2.8D-17, 6.0D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.742554 1 Ar pz 5 -0.542508 1 Ar px - 6 0.388494 1 Ar py - - Vector 6 Occ=2.000000D+00 E=-1.307024D+00 - MO Center= 1.5D-17, -3.0D-17, 1.0D-18, r^2= 6.6D-01 + 7 0.894120 1 Ar pz 5 -0.367634 1 Ar px + 6 0.249046 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-1.307024D+00 + MO Center= -8.9D-17, 6.5D-17, -6.1D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.626956 1 Ar s 4 0.453776 1 Ar s 2 0.387976 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-6.244291D-01 - MO Center= -5.8D-17, 3.0D-17, 4.0D-17, r^2= 9.2D-01 + + Vector 7 Occ=1.000000D+00 E=-6.244291D-01 + MO Center= -2.2D-16, 8.5D-17, -6.6D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.802685 1 Ar px 11 0.320970 1 Ar px - 5 -0.308677 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-6.244291D-01 - MO Center= 9.8D-17, 4.4D-17, -4.5D-17, r^2= 9.2D-01 + 10 0.626509 1 Ar pz 9 0.520324 1 Ar py + 13 0.250522 1 Ar pz 7 -0.240927 1 Ar pz + 12 0.208062 1 Ar py 6 -0.200093 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-6.244291D-01 + MO Center= -2.4D-17, -1.8D-17, -2.2D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.806926 1 Ar py 12 0.322666 1 Ar py - 6 -0.310308 1 Ar py - - Vector 9 Occ=2.000000D+00 E=-6.244291D-01 - MO Center= -4.9D-17, -1.4D-18, -5.3D-17, r^2= 9.2D-01 + 9 0.602279 1 Ar py 10 -0.448681 1 Ar pz + 8 0.329808 1 Ar px 12 0.240834 1 Ar py + 6 -0.231610 1 Ar py 13 -0.179414 1 Ar pz + 7 0.172543 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-6.244291D-01 + MO Center= 2.0D-16, 1.0D-17, 1.7D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.811260 1 Ar pz 13 0.324399 1 Ar pz - 7 -0.311975 1 Ar pz - + 8 0.744632 1 Ar px 11 0.297756 1 Ar px + 5 -0.286352 1 Ar px 10 0.281071 1 Ar pz + 9 -0.198371 1 Ar py + Vector 10 Occ=0.000000D+00 E= 5.871669D-01 - MO Center= 1.8D-16, -3.3D-16, 3.4D-17, r^2= 2.5D+00 + MO Center= -1.4D-17, 2.6D-16, 4.7D-18, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.210758 1 Ar px 8 -1.056973 1 Ar px - 5 0.292325 1 Ar px - + 12 1.147290 1 Ar py 9 -1.001567 1 Ar py + 13 0.316203 1 Ar pz 6 0.277001 1 Ar py + 10 -0.276040 1 Ar pz 11 0.235204 1 Ar px + 8 -0.205330 1 Ar px + Vector 11 Occ=0.000000D+00 E= 5.871669D-01 - MO Center= 7.5D-17, 1.9D-16, -1.5D-17, r^2= 2.5D+00 + MO Center= -9.5D-17, 2.5D-16, -1.1D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.205346 1 Ar py 9 -1.052249 1 Ar py - 6 0.291018 1 Ar py - + 13 1.163944 1 Ar pz 10 -1.016106 1 Ar pz + 12 -0.334840 1 Ar py 9 0.292310 1 Ar py + 7 0.281022 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 5.871669D-01 - MO Center= -2.4D-17, 4.9D-17, -3.6D-17, r^2= 2.5D+00 + MO Center= -5.5D-16, 1.1D-16, 2.4D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.203867 1 Ar pz 10 -1.050958 1 Ar pz - 7 0.290661 1 Ar pz - + 11 1.188092 1 Ar px 8 -1.037187 1 Ar px + 5 0.286853 1 Ar px 12 -0.207816 1 Ar py + 9 0.181421 1 Ar py + Vector 13 Occ=0.000000D+00 E= 7.028823D-01 - MO Center= -1.9D-16, -2.2D-16, 4.8D-17, r^2= 1.7D+00 + MO Center= 5.9D-16, -6.5D-16, 9.5D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.969085 1 Ar s 3 -1.277696 1 Ar s 14 -0.285750 1 Ar dxx 17 -0.285750 1 Ar dyy 19 -0.285750 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.164505D+00 - MO Center= -1.3D-16, 2.6D-16, -5.7D-17, r^2= 5.8D-01 + MO Center= 1.0D-16, -8.8D-17, 1.9D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.703106 1 Ar dxy 18 0.225943 1 Ar dyz - 16 -0.202507 1 Ar dxz - + 19 0.962236 1 Ar dzz 17 -0.713957 1 Ar dyy + 14 -0.248279 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 1.164505D+00 - MO Center= 2.8D-17, -2.0D-16, -2.9D-19, r^2= 5.8D-01 + MO Center= 7.6D-17, -6.4D-17, 4.5D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.700215 1 Ar dyz 15 -0.245789 1 Ar dxy - 16 -0.184493 1 Ar dxz - + 14 0.929879 1 Ar dxx 17 -0.671157 1 Ar dyy + 16 -0.323730 1 Ar dxz 18 -0.269810 1 Ar dyz + 19 -0.258721 1 Ar dzz 15 -0.241400 1 Ar dxy + Vector 16 Occ=0.000000D+00 E= 1.164505D+00 - MO Center= 4.0D-17, 4.2D-19, 1.2D-16, r^2= 5.8D-01 + MO Center= 3.5D-17, -7.5D-18, -6.4D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.651597 1 Ar dxz 14 0.248945 1 Ar dxx - 18 0.230749 1 Ar dyz 15 0.171345 1 Ar dxy - 19 -0.154893 1 Ar dzz - + 15 1.160188 1 Ar dxy 16 0.951221 1 Ar dxz + 18 0.725847 1 Ar dyz 14 0.263363 1 Ar dxx + 17 -0.191280 1 Ar dyy + Vector 17 Occ=0.000000D+00 E= 1.164505D+00 - MO Center= -1.2D-16, -1.4D-17, 1.7D-17, r^2= 5.8D-01 + MO Center= -1.3D-16, 1.8D-16, 8.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.961259 1 Ar dxx 19 -0.562582 1 Ar dzz - 16 -0.443546 1 Ar dxz 17 -0.398677 1 Ar dyy - + 15 1.180911 1 Ar dxy 18 -1.158630 1 Ar dyz + 16 -0.499740 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 1.164505D+00 - MO Center= 1.6D-17, 8.5D-17, -1.1D-16, r^2= 5.8D-01 + MO Center= 4.0D-17, -5.0D-17, 1.6D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.909667 1 Ar dyy 19 -0.810778 1 Ar dzz - + 16 1.318455 1 Ar dxz 18 -1.027060 1 Ar dyz + 15 -0.448415 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.627856D+00 - MO Center= -3.2D-18, 2.0D-17, 5.8D-18, r^2= 6.3D-01 + MO Center= -7.8D-18, -1.5D-18, -1.1D-17, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.848957 1 Ar s 14 -2.020862 1 Ar dxx 17 -2.020862 1 Ar dyy 19 -2.020862 1 Ar dzz 4 0.888845 1 Ar s 2 0.674094 1 Ar s 1 -0.196432 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.186101D+02 + MO Center= -6.6D-20, -8.4D-19, -6.6D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996355 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.234003D+01 + MO Center= -4.5D-17, -5.0D-19, 1.7D-16, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.053124 1 Ar s 1 -0.313850 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.598428D+00 + MO Center= 9.0D-17, -3.7D-17, -1.0D-16, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.785007 1 Ar pz 5 -0.575283 1 Ar px + 6 0.222354 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-9.598428D+00 + MO Center= -3.2D-17, 3.5D-17, -7.7D-18, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.616034 1 Ar px 7 0.596312 1 Ar pz + 6 -0.511412 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-9.598428D+00 + MO Center= -4.5D-18, 2.5D-17, -1.4D-18, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.828037 1 Ar py 5 0.534958 1 Ar px + 7 0.157495 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.307024D+00 + MO Center= 2.6D-18, -4.3D-17, -1.6D-16, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.626956 1 Ar s 4 0.453776 1 Ar s + 2 0.387976 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-6.244291D-01 + MO Center= 6.0D-17, -7.6D-17, 1.2D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.568177 1 Ar pz 9 0.528329 1 Ar py + 8 -0.266218 1 Ar px 13 -0.227197 1 Ar pz + 7 0.218496 1 Ar pz 12 0.211263 1 Ar py + 6 -0.203172 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-6.244291D-01 + MO Center= -2.8D-17, 2.4D-17, 6.3D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.759296 1 Ar px 10 -0.305592 1 Ar pz + 11 0.303620 1 Ar px 5 -0.291992 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-6.244291D-01 + MO Center= 6.3D-17, -3.7D-17, 4.0D-18, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.625128 1 Ar py 10 0.506574 1 Ar pz + 12 0.249970 1 Ar py 6 -0.240397 1 Ar py + 13 0.202564 1 Ar pz 7 -0.194806 1 Ar pz + 8 0.159456 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 5.871669D-01 + MO Center= -2.0D-16, 1.1D-16, 3.0D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.007246 1 Ar px 8 -0.879311 1 Ar px + 12 -0.671771 1 Ar py 9 0.586446 1 Ar py + 5 0.243189 1 Ar px 6 -0.162192 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 5.871669D-01 + MO Center= -6.3D-17, -6.9D-17, 2.2D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.971815 1 Ar py 9 -0.848380 1 Ar py + 11 0.619632 1 Ar px 8 -0.540929 1 Ar px + 13 0.378432 1 Ar pz 10 -0.330366 1 Ar pz + 6 0.234635 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 5.871669D-01 + MO Center= 7.3D-17, 7.6D-17, -4.6D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.150048 1 Ar pz 10 -1.003975 1 Ar pz + 7 0.277667 1 Ar pz 12 -0.275460 1 Ar py + 11 -0.270353 1 Ar px 9 0.240472 1 Ar py + 8 0.236015 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 7.028823D-01 + MO Center= 2.2D-16, -2.0D-16, 4.7D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.969085 1 Ar s 3 -1.277696 1 Ar s + 14 -0.285750 1 Ar dxx 17 -0.285750 1 Ar dyy + 19 -0.285750 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.164505D+00 + MO Center= 5.0D-18, 1.2D-16, 6.2D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.896856 1 Ar dzz 17 0.815548 1 Ar dyy + 16 -0.186218 1 Ar dxz + + Vector 15 Occ=0.000000D+00 E= 1.164505D+00 + MO Center= 4.8D-17, -7.6D-17, 5.0D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.952179 1 Ar dxx 17 -0.559082 1 Ar dyy + 16 -0.406744 1 Ar dxz 19 -0.393097 1 Ar dzz + 18 0.215604 1 Ar dyz 15 -0.201463 1 Ar dxy + + Vector 16 Occ=0.000000D+00 E= 1.164505D+00 + MO Center= -2.3D-17, 8.4D-17, 2.1D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.321640 1 Ar dxy 18 1.047952 1 Ar dyz + 16 0.359543 1 Ar dxz + + Vector 17 Occ=0.000000D+00 E= 1.164505D+00 + MO Center= -5.9D-17, 3.6D-17, 3.0D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.158603 1 Ar dxz 18 -1.082449 1 Ar dyz + 15 0.496254 1 Ar dxy 14 0.282525 1 Ar dxx + + Vector 18 Occ=0.000000D+00 E= 1.164505D+00 + MO Center= 4.1D-19, -1.0D-17, 9.7D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.152498 1 Ar dxz 15 -0.983052 1 Ar dxy + 18 0.818825 1 Ar dyz + + Vector 19 Occ=0.000000D+00 E= 4.627856D+00 + MO Center= 8.7D-18, 8.0D-18, 3.9D-18, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.848957 1 Ar s 14 -2.020862 1 Ar dxx + 17 -2.020862 1 Ar dyy 19 -2.020862 1 Ar dzz + 4 0.888845 1 Ar s 2 0.674094 1 Ar s + 1 -0.196432 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.2s wall: 1.2s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 9 7 8 11 + overlap 1.000 1.000 0.853 0.862 0.972 1.000 0.932 0.721 0.697 0.938 + alpha 11 12 13 14 15 16 17 18 19 + beta 12 10 13 14 15 16 18 17 19 + overlap 0.960 0.901 1.000 0.978 0.949 0.893 0.895 0.813 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.79E-4 1.82E-4 1.83E-4 4.58E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.42E-2 2.50E-2 2.57E-2 2.57E-2 2.57E-2 2.57E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.15 0.16 0.16 0.16 0.16 0.16 3.92E-2 0.0 0.0 0.0 +dft:xcrho 28 38 48 5.20E-2 5.35E-2 5.60E-2 5.32E-2 5.44E-2 5.56E-2 1.16E-3 0.0 0.0 0.0 +dft:tabcd 28 38 48 3.40E-2 3.57E-2 3.70E-2 3.29E-2 3.50E-2 3.72E-2 7.74E-4 0.0 0.0 0.0 +dft:ebf 28 38 48 1.30E-2 1.40E-2 1.50E-2 1.37E-2 1.41E-2 1.49E-2 3.10E-4 0.0 0.0 0.0 +dft:excf 28 38 48 2.00E-2 2.30E-2 2.60E-2 2.25E-2 2.35E-2 2.50E-2 5.21E-4 0.0 0.0 0.0 +dft:diag 9 9 9 9.99E-4 1.00E-3 1.00E-3 5.83E-4 5.84E-4 5.85E-4 6.50E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.12E-5 3.20E-5 3.34E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 1.00E-3 1.00E-3 1.00E-3 7.81E-4 7.82E-4 7.84E-4 9.80E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.75E-3 2.00E-3 2.74E-3 2.74E-3 2.74E-3 6.86E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.15 0.16 0.16 0.16 0.16 0.16 3.94E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.00E-3 1.00E-3 1.72E-3 1.77E-3 1.79E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 8.50E-3 1.00E-2 9.85E-3 9.89E-3 9.90E-3 9.90E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.19 0.19 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 +dft:total 1 1 1 0.20 0.20 0.21 0.21 0.21 0.21 0.21 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.54D+02 + with a timing overhead of 1.02D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cvs98 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F T F F F 1.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -19326,12 +30247,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VS98 Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -19343,7 +30264,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19358,7 +30279,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19367,18 +30288,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VS98 Correlation (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -19387,196 +30302,473 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 10.9 + Time prior to 1st pass: 10.9 - Time after variat. SCF: 78.6 - Time prior to 1st pass: 78.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.6297620896 -5.28D+02 4.55D-03 4.87D-02 78.9 - d= 0,ls=0.0,diis 2 -527.6309157212 -1.15D-03 8.83D-04 2.85D-04 79.1 - d= 0,ls=0.0,diis 3 -527.6309362765 -2.06D-05 1.71D-04 1.14D-05 79.4 - d= 0,ls=0.0,diis 4 -527.6309375334 -1.26D-06 1.30D-05 5.18D-08 79.7 - d= 0,ls=0.0,diis 5 -527.6309375403 -6.92D-09 1.51D-06 6.08D-10 79.9 + d= 0,ls=0.0,diis 1 -527.6297620892 -5.28D+02 2.27D-03 1.22D-02 10.9 + 2.27D-03 1.22D-02 + d= 0,ls=0.0,diis 2 -527.6309157208 -1.15D-03 4.42D-04 7.13D-05 11.0 + 4.42D-04 7.13D-05 + d= 0,ls=0.0,diis 3 -527.6309362762 -2.06D-05 8.56D-05 2.86D-06 11.0 + 8.56D-05 2.86D-06 + d= 0,ls=0.0,diis 4 -527.6309375331 -1.26D-06 6.51D-06 1.30D-08 11.1 + 6.51D-06 1.30D-08 + d= 0,ls=0.0,diis 5 -527.6309375400 -6.92D-09 7.55D-07 1.52D-10 11.1 + 7.55D-07 1.52D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.630937540317 - One electron energy = -728.385153486782 - Coulomb energy = 231.810699526449 - Exchange-Corr. energy = -31.056483579985 + Total DFT energy = -527.630937540046 + One electron energy = -728.385153486612 + Coulomb energy = 231.810699526696 + Exchange-Corr. energy = -31.056483580130 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000114288 - Total iterative time = 1.3s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.186152D+02 - MO Center= -2.1D-18, -2.4D-18, 2.3D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.186152D+02 + MO Center= -2.7D-18, 3.9D-18, 8.5D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996445 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.234110D+01 - MO Center= -6.6D-17, 1.5D-17, -1.6D-16, r^2= 5.6D-02 + + Vector 2 Occ=1.000000D+00 E=-1.234110D+01 + MO Center= -8.0D-17, 8.8D-17, -1.3D-16, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.056093 1 Ar s 1 -0.314659 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.584354D+00 - MO Center= -2.7D-17, -6.3D-17, 7.3D-17, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-9.584354D+00 + MO Center= -3.4D-17, 1.5D-17, 5.0D-18, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.785154 1 Ar pz 6 -0.530816 1 Ar py - 5 -0.316793 1 Ar px - - Vector 4 Occ=2.000000D+00 E=-9.584354D+00 - MO Center= 6.3D-17, -3.2D-17, 9.7D-18, r^2= 4.9D-02 + 5 0.767173 1 Ar px 7 -0.638553 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-9.584354D+00 + MO Center= 2.3D-17, -6.5D-17, 2.2D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.797059 1 Ar px 6 -0.597117 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-9.584354D+00 - MO Center= 6.8D-17, 6.2D-17, 7.3D-17, r^2= 4.9D-02 + 6 0.906621 1 Ar py 7 -0.349074 1 Ar pz + 5 -0.234046 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-9.584354D+00 + MO Center= 1.5D-17, 4.3D-17, 7.8D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.612686 1 Ar pz 6 0.600231 1 Ar py - 5 0.512766 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-1.312644D+00 - MO Center= 3.1D-17, -1.3D-16, 4.5D-16, r^2= 6.5D-01 + 7 0.684827 1 Ar pz 5 0.596036 1 Ar px + 6 0.417545 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-1.312644D+00 + MO Center= 1.7D-16, -1.2D-16, 8.0D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.622429 1 Ar s 4 0.445709 1 Ar s 2 0.383173 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-6.259375D-01 - MO Center= -1.5D-16, 1.7D-16, 6.1D-18, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-6.259375D-01 + MO Center= -1.1D-16, -6.6D-17, -1.5D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.706767 1 Ar py 8 0.367146 1 Ar px - 12 0.289292 1 Ar py 6 -0.270731 1 Ar py - 10 -0.174231 1 Ar pz 11 0.150280 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-6.259375D-01 - MO Center= -1.1D-16, 4.9D-18, -6.9D-16, r^2= 9.3D-01 + 8 0.689190 1 Ar px 10 -0.435108 1 Ar pz + 11 0.282098 1 Ar px 5 -0.263998 1 Ar px + 13 -0.178098 1 Ar pz 7 0.166671 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-6.259375D-01 + MO Center= -6.0D-17, 1.7D-18, 5.0D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.793546 1 Ar pz 13 0.324813 1 Ar pz - 7 -0.303972 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-6.259375D-01 - MO Center= 3.6D-17, -1.2D-16, 4.5D-17, r^2= 9.3D-01 + 10 0.587703 1 Ar pz 9 0.415776 1 Ar py + 8 0.382633 1 Ar px 13 0.240557 1 Ar pz + 7 -0.225123 1 Ar pz 12 0.170185 1 Ar py + 6 -0.159265 1 Ar py 11 0.156619 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-6.259375D-01 + MO Center= -1.2D-16, -3.3D-16, 2.6D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.714012 1 Ar px 9 -0.387631 1 Ar py - 11 0.292258 1 Ar px 5 -0.273506 1 Ar px - 12 -0.158664 1 Ar py - + 9 0.701023 1 Ar py 10 -0.360498 1 Ar pz + 12 0.286941 1 Ar py 6 -0.268531 1 Ar py + 8 -0.208040 1 Ar px + Vector 10 Occ=0.000000D+00 E= 5.578746D-01 - MO Center= -3.4D-16, 1.4D-16, 1.7D-16, r^2= 2.5D+00 + MO Center= -1.6D-16, 5.7D-16, -7.8D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.151100 1 Ar px 8 -1.009847 1 Ar px - 13 -0.337481 1 Ar pz 10 0.296068 1 Ar pz - 5 0.278294 1 Ar px 12 -0.169919 1 Ar py - + 12 1.142682 1 Ar py 9 -1.002462 1 Ar py + 11 -0.401745 1 Ar px 8 0.352447 1 Ar px + 6 0.276259 1 Ar py + Vector 11 Occ=0.000000D+00 E= 5.578746D-01 - MO Center= 6.1D-16, 6.4D-16, 1.9D-15, r^2= 2.5D+00 + MO Center= 3.8D-16, 1.4D-16, 3.3D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.094033 1 Ar pz 10 -0.959782 1 Ar pz - 11 0.374156 1 Ar px 12 0.361795 1 Ar py - 8 -0.328243 1 Ar px 9 -0.317399 1 Ar py - 7 0.264498 1 Ar pz - + 11 0.927323 1 Ar px 8 -0.813530 1 Ar px + 13 0.700664 1 Ar pz 10 -0.614684 1 Ar pz + 12 0.341961 1 Ar py 9 -0.299999 1 Ar py + 5 0.224193 1 Ar px 7 0.169395 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 5.578746D-01 - MO Center= -3.1D-17, 3.2D-16, -8.9D-17, r^2= 2.5D+00 + MO Center= 1.5D-16, -1.7D-17, -3.0D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.143690 1 Ar py 9 -1.003347 1 Ar py - 13 -0.396226 1 Ar pz 10 0.347605 1 Ar pz - 6 0.276503 1 Ar py - + 13 0.988024 1 Ar pz 10 -0.866782 1 Ar pz + 11 -0.668183 1 Ar px 8 0.586189 1 Ar px + 7 0.238869 1 Ar pz 12 -0.212455 1 Ar py + 9 0.186384 1 Ar py 5 -0.161543 1 Ar px + Vector 13 Occ=0.000000D+00 E= 6.884316D-01 - MO Center= -1.9D-16, -8.2D-16, -1.8D-15, r^2= 1.8D+00 + MO Center= -3.2D-16, -8.5D-16, -2.3D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.978735 1 Ar s 3 -1.239526 1 Ar s 14 -0.304659 1 Ar dxx 17 -0.304659 1 Ar dyy 19 -0.304659 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.167271D+00 - MO Center= 1.6D-16, -1.5D-16, -3.7D-17, r^2= 5.8D-01 + MO Center= 3.8D-18, -6.9D-18, 4.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.675017 1 Ar dxy 16 0.439111 1 Ar dxz - + 19 0.961900 1 Ar dzz 17 -0.717334 1 Ar dyy + 14 -0.244566 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 1.167271D+00 - MO Center= 1.9D-17, 1.7D-17, -3.2D-17, r^2= 5.8D-01 + MO Center= -1.8D-16, -1.1D-16, 2.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.327883 1 Ar dyz 16 1.071513 1 Ar dxz - 15 -0.294843 1 Ar dxy - + 14 0.968824 1 Ar dxx 17 -0.696479 1 Ar dyy + 19 -0.272345 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 1.167271D+00 - MO Center= -1.2D-16, 5.6D-17, 1.4D-16, r^2= 5.8D-01 + MO Center= -4.8D-17, 1.0D-16, -3.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.285039 1 Ar dxz 18 -1.105744 1 Ar dyz - 15 -0.325636 1 Ar dxy - + 18 1.398878 1 Ar dyz 16 -0.894237 1 Ar dxz + 15 -0.490587 1 Ar dxy + Vector 17 Occ=0.000000D+00 E= 1.167271D+00 - MO Center= -5.8D-17, 2.7D-18, -1.6D-17, r^2= 5.8D-01 + MO Center= 7.5D-17, -7.2D-18, 7.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.952926 1 Ar dyy 14 -0.730559 1 Ar dxx - 19 -0.222367 1 Ar dzz - + 15 1.297276 1 Ar dxy 18 0.905183 1 Ar dyz + 16 0.705286 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 1.167271D+00 - MO Center= -9.1D-18, -2.2D-17, -3.6D-16, r^2= 5.8D-01 + MO Center= -7.3D-17, 5.8D-17, -3.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.973391 1 Ar dzz 14 -0.681778 1 Ar dxx - 17 -0.291614 1 Ar dyy - + 16 1.304867 1 Ar dxz 15 -1.037072 1 Ar dxy + 18 0.468942 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.667309D+00 - MO Center= 2.1D-17, -1.0D-17, -3.3D-18, r^2= 6.2D-01 + MO Center= 3.4D-18, 7.5D-18, -5.0D-18, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.861915 1 Ar s 14 -2.017996 1 Ar dxx 17 -2.017996 1 Ar dyy 19 -2.017996 1 Ar dzz 4 0.871324 1 Ar s 2 0.671968 1 Ar s 1 -0.196466 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.186152D+02 + MO Center= 4.2D-18, -6.3D-18, -3.0D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996445 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.234110D+01 + MO Center= 7.8D-17, -1.1D-16, 1.7D-16, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.056093 1 Ar s 1 -0.314659 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.584354D+00 + MO Center= 1.7D-17, 3.7D-19, -2.2D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.754100 1 Ar px 7 -0.645504 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-9.584354D+00 + MO Center= -3.6D-17, 1.3D-16, -6.4D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.828149 1 Ar py 7 -0.480992 1 Ar pz + 5 -0.285319 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-9.584354D+00 + MO Center= -5.3D-17, -2.3D-17, -6.1D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.590353 1 Ar px 7 0.592083 1 Ar pz + 6 0.547276 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-1.312644D+00 + MO Center= -6.8D-17, 2.2D-16, 1.5D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.622429 1 Ar s 4 0.445709 1 Ar s + 2 0.383173 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-6.259375D-01 + MO Center= -5.3D-18, -9.6D-17, 5.8D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.675542 1 Ar px 10 -0.454790 1 Ar pz + 11 0.276512 1 Ar px 5 -0.258770 1 Ar px + 13 -0.186154 1 Ar pz 7 0.174210 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-6.259375D-01 + MO Center= 7.4D-17, -1.3D-16, 2.3D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.527991 1 Ar py 10 -0.500960 1 Ar pz + 8 -0.367337 1 Ar px 12 0.216116 1 Ar py + 13 -0.205052 1 Ar pz 6 -0.202250 1 Ar py + 7 0.191895 1 Ar pz 11 -0.150358 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-6.259375D-01 + MO Center= -6.5D-17, -2.3D-16, -2.0D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.620013 1 Ar py 10 0.454838 1 Ar pz + 8 0.270885 1 Ar px 12 0.253783 1 Ar py + 6 -0.237499 1 Ar py 13 0.186173 1 Ar pz + 7 -0.174228 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 5.578746D-01 + MO Center= 8.1D-17, 9.7D-18, 2.5D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.177242 1 Ar px 8 -1.032781 1 Ar px + 5 0.284615 1 Ar px 12 -0.270021 1 Ar py + 9 0.236887 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 5.578746D-01 + MO Center= 7.4D-17, 4.7D-17, 4.8D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.196188 1 Ar pz 10 -1.049402 1 Ar pz + 7 0.289195 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 5.578746D-01 + MO Center= 2.3D-16, 8.9D-16, -8.3D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.172431 1 Ar py 9 -1.028560 1 Ar py + 6 0.283452 1 Ar py 11 0.255457 1 Ar px + 8 -0.224109 1 Ar px 13 -0.167164 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 6.884316D-01 + MO Center= -2.6D-16, -1.0D-15, -2.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.978735 1 Ar s 3 -1.239526 1 Ar s + 14 -0.304659 1 Ar dxx 17 -0.304659 1 Ar dyy + 19 -0.304659 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.167271D+00 + MO Center= -4.2D-17, -4.4D-17, 8.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.976606 1 Ar dzz 14 -0.669556 1 Ar dxx + 17 -0.307049 1 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.167271D+00 + MO Center= -1.8D-16, 2.4D-17, -3.7D-19, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.949696 1 Ar dyy 14 -0.739733 1 Ar dxx + 19 -0.209963 1 Ar dzz + + Vector 16 Occ=0.000000D+00 E= 1.167271D+00 + MO Center= 8.5D-18, -7.6D-17, -7.7D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.722702 1 Ar dyz 16 -0.173834 1 Ar dxz + + Vector 17 Occ=0.000000D+00 E= 1.167271D+00 + MO Center= -9.6D-17, -6.3D-18, 9.8D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.571025 1 Ar dxz 15 0.701526 1 Ar dxy + 18 0.164333 1 Ar dyz + + Vector 18 Occ=0.000000D+00 E= 1.167271D+00 + MO Center= 6.8D-17, -5.4D-17, 2.0D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.582060 1 Ar dxy 16 -0.698404 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.667309D+00 + MO Center= -6.8D-18, -6.2D-18, -3.4D-18, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.861915 1 Ar s 14 -2.017996 1 Ar dxx + 17 -2.017996 1 Ar dyy 19 -2.017996 1 Ar dzz + 4 0.871324 1 Ar s 2 0.671968 1 Ar s + 1 -0.196466 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.4s wall: 1.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 9 8 12 + overlap 1.000 1.000 0.998 0.987 0.987 1.000 0.997 0.946 0.944 0.846 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 11 13 14 15 16 17 18 19 + overlap 0.686 0.726 1.000 0.883 0.879 0.858 0.722 0.859 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.25E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.37E-2 2.50E-2 2.54E-2 2.54E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.19 0.19 0.19 0.20 0.20 0.20 3.91E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 6.50E-2 7.02E-2 7.80E-2 6.64E-2 6.80E-2 6.93E-2 1.26E-3 0.0 0.0 0.0 +dft:tabcd 40 47 55 3.90E-2 4.17E-2 4.40E-2 4.28E-2 4.39E-2 4.66E-2 8.47E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.30E-2 1.75E-2 2.40E-2 1.72E-2 1.77E-2 1.86E-2 3.38E-4 0.0 0.0 0.0 +dft:excf 40 47 55 2.50E-2 2.97E-2 3.20E-2 2.94E-2 3.06E-2 3.22E-2 5.86E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.75E-3 2.00E-3 7.13E-4 7.13E-4 7.13E-4 6.48E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 3.98E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 3.00E-3 3.00E-3 3.00E-3 9.81E-4 9.83E-4 9.86E-4 9.86E-5 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 3.39E-3 3.39E-3 3.39E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.19 0.19 0.19 0.20 0.20 0.20 3.92E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 2.13E-3 2.20E-3 2.23E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 7.75E-3 1.00E-2 9.67E-3 9.71E-3 9.72E-3 9.72E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.23 0.23 0.23 0.24 0.24 0.24 0.24 0.0 0.0 0.0 +dft:total 1 1 1 0.24 0.24 0.24 0.25 0.25 0.25 0.25 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 T F T T T 1.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 0.810000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -19594,12 +30786,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local VWN V Correlation Functional 1.000 local - + Perdew 1991 Correlation Functional 0.810 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -19611,7 +30807,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19626,7 +30822,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19635,18 +30831,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 ACM (AD Becke, J.Chem.Phys. 98, 5648 (1993) doi:10.1063/1.464913) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -19655,190 +30845,473 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 11.1 + Time prior to 1st pass: 11.1 - Time after variat. SCF: 80.0 - Time prior to 1st pass: 80.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4330820633 -5.27D+02 5.89D-03 1.24D-01 80.3 - d= 0,ls=0.0,diis 2 -527.4352832915 -2.20D-03 2.64D-03 8.42D-04 80.6 - d= 0,ls=0.0,diis 3 -527.4353538177 -7.05D-05 1.05D-03 4.38D-04 80.9 - d= 0,ls=0.0,diis 4 -527.4354077606 -5.39D-05 1.90D-05 1.36D-07 81.2 - d= 0,ls=0.0,diis 5 -527.4354077783 -1.77D-08 3.31D-07 4.28D-11 81.5 + d= 0,ls=0.0,diis 1 -527.4330819123 -5.27D+02 2.94D-03 3.09D-02 11.2 + 2.94D-03 3.09D-02 + d= 0,ls=0.0,diis 2 -527.4352831440 -2.20D-03 1.32D-03 2.11D-04 11.2 + 1.32D-03 2.11D-04 + d= 0,ls=0.0,diis 3 -527.4353538186 -7.07D-05 5.27D-04 1.09D-04 11.2 + 5.27D-04 1.09D-04 + d= 0,ls=0.0,diis 4 -527.4354077602 -5.39D-05 9.50D-06 3.40D-08 11.3 + 9.50D-06 3.40D-08 + d= 0,ls=0.0,diis 5 -527.4354077779 -1.77D-08 1.66D-07 1.08D-11 11.3 + 1.66D-07 1.08D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.435407778294 - One electron energy = -728.241147558755 - Coulomb energy = 231.625181868004 - Exchange-Corr. energy = -30.819442087543 + Total DFT energy = -527.435407777898 + One electron energy = -728.241147473374 + Coulomb energy = 231.625181776223 + Exchange-Corr. energy = -30.819442080747 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000112609 - Total iterative time = 1.4s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.150896D+02 - MO Center= 1.4D-18, 1.6D-18, 1.7D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.150896D+02 + MO Center= -2.4D-18, 5.7D-19, -3.3D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996235 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.113797D+01 - MO Center= -3.9D-17, -5.4D-17, 2.7D-17, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.113797D+01 + MO Center= 3.1D-17, 4.4D-17, 1.5D-16, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.046427 1 Ar s 1 -0.311576 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.689884D+00 - MO Center= 5.0D-18, 2.9D-17, 1.8D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.689884D+00 + MO Center= -5.6D-17, 2.5D-17, -1.9D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.889042 1 Ar px 6 -0.448584 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-8.689884D+00 - MO Center= 5.7D-17, 3.2D-17, -2.8D-17, r^2= 5.0D-02 + 5 0.815635 1 Ar px 7 0.411911 1 Ar pz + 6 -0.395857 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.689884D+00 + MO Center= 3.1D-17, 2.5D-17, -4.0D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.690879 1 Ar py 7 -0.625410 1 Ar pz - 5 0.350974 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-8.689884D+00 - MO Center= -2.4D-18, -9.8D-18, 6.4D-18, r^2= 5.0D-02 + 7 0.664572 1 Ar pz 5 -0.567390 1 Ar px + 6 -0.477543 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.689884D+00 + MO Center= -1.2D-17, -4.4D-17, -4.7D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.774910 1 Ar pz 6 0.559547 1 Ar py - 5 0.279386 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-9.716725D-01 - MO Center= 1.9D-16, -2.5D-17, -2.9D-16, r^2= 6.5D-01 + 6 0.779028 1 Ar py 7 0.616691 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-9.716725D-01 + MO Center= 2.3D-16, -1.1D-16, -9.2D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.645159 1 Ar s 4 0.452596 1 Ar s 2 0.397912 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.300921D-01 - MO Center= -1.6D-17, -4.6D-17, -1.8D-16, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-4.300921D-01 + MO Center= 5.2D-17, -1.5D-16, 1.0D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.814495 1 Ar py 12 0.330064 1 Ar py - 6 -0.318161 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-4.300921D-01 - MO Center= -3.0D-17, -1.2D-16, 2.7D-16, r^2= 9.3D-01 + 10 0.698763 1 Ar pz 9 -0.365301 1 Ar py + 13 0.283164 1 Ar pz 7 -0.272953 1 Ar pz + 8 -0.215436 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-4.300921D-01 + MO Center= -3.7D-17, 1.8D-16, 4.3D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.809529 1 Ar pz 13 0.328051 1 Ar pz - 7 -0.316221 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-4.300921D-01 - MO Center= -2.3D-16, -8.1D-17, 4.2D-17, r^2= 9.3D-01 + 9 0.643165 1 Ar py 10 0.421621 1 Ar pz + 8 0.276949 1 Ar px 12 0.260634 1 Ar py + 6 -0.251235 1 Ar py 13 0.170857 1 Ar pz + 7 -0.164695 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-4.300921D-01 + MO Center= -8.1D-17, 1.0D-16, 4.0D-18, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.807099 1 Ar px 11 0.327066 1 Ar px - 5 -0.315272 1 Ar px - + 8 0.738250 1 Ar px 9 -0.347881 1 Ar py + 11 0.299166 1 Ar px 5 -0.288378 1 Ar px + Vector 10 Occ=0.000000D+00 E= 4.354979D-01 - MO Center= 1.1D-17, 3.3D-15, -2.9D-16, r^2= 2.5D+00 + MO Center= 8.6D-17, -8.1D-17, -8.9D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.206886 1 Ar py 9 -1.056508 1 Ar py - 6 0.295898 1 Ar py - + 13 1.186867 1 Ar pz 10 -1.038984 1 Ar pz + 7 0.290990 1 Ar pz 11 -0.239971 1 Ar px + 8 0.210071 1 Ar px + Vector 11 Occ=0.000000D+00 E= 4.354979D-01 - MO Center= 1.2D-15, -2.9D-16, -3.2D-15, r^2= 2.5D+00 + MO Center= 7.8D-16, 1.8D-16, 1.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.148644 1 Ar pz 10 -1.005523 1 Ar pz - 11 -0.374781 1 Ar px 8 0.328083 1 Ar px - 7 0.281619 1 Ar pz - + 11 1.131007 1 Ar px 8 -0.990083 1 Ar px + 12 0.382076 1 Ar py 9 -0.334469 1 Ar py + 5 0.277294 1 Ar px 13 0.210448 1 Ar pz + 10 -0.184226 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 4.354979D-01 - MO Center= -1.2D-15, -7.1D-17, -4.7D-16, r^2= 2.5D+00 + MO Center= 8.2D-16, -2.5D-15, 2.3D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.152563 1 Ar px 8 -1.008954 1 Ar px - 13 0.371182 1 Ar pz 10 -0.324933 1 Ar pz - 5 0.282580 1 Ar px - + 12 1.149025 1 Ar py 9 -1.005856 1 Ar py + 11 -0.364259 1 Ar px 8 0.318872 1 Ar px + 6 0.281712 1 Ar py + Vector 13 Occ=0.000000D+00 E= 5.338481D-01 - MO Center= 4.1D-16, -2.8D-15, 3.8D-15, r^2= 1.7D+00 + MO Center= -1.8D-15, 2.3D-15, 6.7D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.958964 1 Ar s 3 -1.324070 1 Ar s 14 -0.260507 1 Ar dxx 17 -0.260507 1 Ar dyy 19 -0.260507 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.152030D-01 - MO Center= -2.4D-16, -4.4D-17, 2.5D-17, r^2= 5.8D-01 + MO Center= -9.2D-17, 2.2D-16, -1.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.395753 1 Ar dxy 16 -1.023199 1 Ar dxz - + 17 -0.879346 1 Ar dyy 14 0.848046 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 9.152030D-01 - MO Center= -9.7D-17, 1.6D-16, 2.4D-16, r^2= 5.8D-01 + MO Center= 8.9D-17, -3.1D-17, -1.0D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.394477 1 Ar dxz 15 1.019911 1 Ar dxy - + 19 0.999360 1 Ar dzz 14 -0.527196 1 Ar dxx + 17 -0.472164 1 Ar dyy + Vector 16 Occ=0.000000D+00 E= 9.152030D-01 - MO Center= -8.9D-18, 2.4D-16, -1.6D-16, r^2= 5.8D-01 + MO Center= 2.1D-16, 1.3D-16, -1.0D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.673176 1 Ar dyz 19 0.250484 1 Ar dzz - + 16 1.293719 1 Ar dxz 15 -1.013268 1 Ar dxy + 18 0.544504 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 9.152030D-01 - MO Center= -2.0D-16, 1.8D-16, 1.2D-17, r^2= 5.8D-01 + MO Center= 1.2D-16, 3.2D-16, -6.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.953900 1 Ar dxx 17 -0.729714 1 Ar dyy - 19 -0.224186 1 Ar dzz - + 15 1.215842 1 Ar dxy 18 1.135893 1 Ar dyz + 16 0.470195 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 9.152030D-01 - MO Center= -5.2D-19, 2.8D-17, 3.2D-16, r^2= 5.8D-01 + MO Center= -5.0D-17, 6.2D-17, 1.9D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.941610 1 Ar dzz 17 -0.671698 1 Ar dyy - 18 -0.418019 1 Ar dyz 14 -0.269911 1 Ar dxx - + 18 1.185067 1 Ar dyz 16 -1.049473 1 Ar dxz + 15 -0.702651 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.239096D+00 - MO Center= 6.5D-17, 1.1D-16, -6.0D-18, r^2= 6.5D-01 + MO Center= 5.6D-17, 4.3D-17, -2.9D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.830551 1 Ar s 14 -2.024399 1 Ar dxx 17 -2.024399 1 Ar dyy 19 -2.024399 1 Ar dzz 4 0.911517 1 Ar s 2 0.678804 1 Ar s 1 -0.197286 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.150896D+02 + MO Center= 1.5D-18, -2.2D-18, -1.1D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996235 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.113797D+01 + MO Center= 1.8D-17, -2.9D-17, 4.6D-17, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046427 1 Ar s 1 -0.311576 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.689884D+00 + MO Center= -2.2D-17, -3.9D-17, -2.7D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.886931 1 Ar pz 6 0.358726 1 Ar py + 5 0.276233 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.689884D+00 + MO Center= -2.8D-17, -4.7D-17, 9.4D-18, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.713623 1 Ar px 6 0.537623 1 Ar py + 7 -0.439702 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.689884D+00 + MO Center= -6.5D-18, 1.7D-17, -2.6D-18, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.757570 1 Ar py 5 -0.637238 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-9.716725D-01 + MO Center= 1.8D-16, -3.9D-17, 9.4D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.645159 1 Ar s 4 0.452596 1 Ar s + 2 0.397912 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.300921D-01 + MO Center= 2.2D-17, -3.7D-17, -2.4D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.660094 1 Ar pz 9 0.472516 1 Ar py + 13 0.267494 1 Ar pz 7 -0.257848 1 Ar pz + 12 0.191481 1 Ar py 6 -0.184576 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-4.300921D-01 + MO Center= 8.4D-17, -1.1D-16, 8.2D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.569384 1 Ar py 8 0.479092 1 Ar px + 10 -0.338229 1 Ar pz 12 0.230735 1 Ar py + 6 -0.222415 1 Ar py 11 0.194146 1 Ar px + 5 -0.187145 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-4.300921D-01 + MO Center= -2.7D-16, 3.6D-16, -1.3D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.655337 1 Ar px 9 -0.347357 1 Ar py + 10 0.343516 1 Ar pz 11 0.265567 1 Ar px + 5 -0.255990 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 4.354979D-01 + MO Center= -3.2D-16, -2.3D-16, 1.4D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.179771 1 Ar pz 10 -1.032771 1 Ar pz + 7 0.289250 1 Ar pz 11 -0.241306 1 Ar px + 8 0.211239 1 Ar px + + Vector 11 Occ=0.000000D+00 E= 4.354979D-01 + MO Center= 3.4D-15, -7.4D-16, 5.5D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.164857 1 Ar px 8 -1.019716 1 Ar px + 5 0.285594 1 Ar px 12 -0.263917 1 Ar py + 9 0.231033 1 Ar py 13 0.207130 1 Ar pz + 10 -0.181322 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 4.354979D-01 + MO Center= -1.0D-16, -5.0D-16, -3.9D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.174920 1 Ar py 9 -1.028525 1 Ar py + 6 0.288061 1 Ar py 11 0.233081 1 Ar px + 8 -0.204039 1 Ar px 13 0.186237 1 Ar pz + 10 -0.163031 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 5.338481D-01 + MO Center= -3.0D-15, 1.5D-15, -1.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.958964 1 Ar s 3 -1.324070 1 Ar s + 14 -0.260507 1 Ar dxx 17 -0.260507 1 Ar dyy + 19 -0.260507 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.152030D-01 + MO Center= 2.6D-17, 1.0D-17, 1.4D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.905178 1 Ar dyy 19 -0.820168 1 Ar dzz + + Vector 15 Occ=0.000000D+00 E= 9.152030D-01 + MO Center= 1.8D-16, -4.0D-17, -6.0D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.994632 1 Ar dxx 19 -0.571061 1 Ar dzz + 17 -0.423571 1 Ar dyy + + Vector 16 Occ=0.000000D+00 E= 9.152030D-01 + MO Center= -1.3D-16, 7.0D-17, 8.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.237555 1 Ar dyz 16 1.126386 1 Ar dxz + 15 -0.442541 1 Ar dxy + + Vector 17 Occ=0.000000D+00 E= 9.152030D-01 + MO Center= 9.2D-17, 1.1D-16, 1.6D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.273794 1 Ar dxz 18 0.880527 1 Ar dyz + 15 0.773383 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 9.152030D-01 + MO Center= 5.1D-17, 7.9D-17, -3.0D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.485047 1 Ar dxy 18 -0.826448 1 Ar dyz + 16 -0.328053 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.239096D+00 + MO Center= 5.4D-17, 3.5D-17, 1.8D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.830551 1 Ar s 14 -2.024399 1 Ar dxx + 17 -2.024399 1 Ar dyy 19 -2.024399 1 Ar dzz + 4 0.911517 1 Ar s 2 0.678804 1 Ar s + 1 -0.197286 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.6s wall: 1.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 7 9 10 + overlap 1.000 1.000 0.871 0.962 0.852 1.000 0.820 0.832 0.928 0.987 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 14 18 17 16 19 + overlap 0.858 0.845 1.000 0.795 0.802 0.792 0.846 0.779 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.38E-4 2.41E-4 2.42E-4 4.84E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.50E-2 2.54E-2 2.54E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.15 0.15 0.15 0.16 0.16 0.16 3.10E-2 0.0 0.0 0.0 +dft:xcrho 30 47 60 2.70E-2 3.22E-2 3.50E-2 2.67E-2 2.81E-2 2.93E-2 4.88E-4 0.0 0.0 0.0 +dft:tabcd 30 47 60 3.10E-2 3.37E-2 3.90E-2 3.67E-2 3.86E-2 4.06E-2 6.76E-4 0.0 0.0 0.0 +dft:ebf 30 47 60 1.80E-2 1.85E-2 1.90E-2 1.71E-2 1.75E-2 1.82E-2 3.03E-4 0.0 0.0 0.0 +dft:excf 30 47 60 3.40E-2 3.60E-2 3.70E-2 3.55E-2 3.65E-2 3.78E-2 6.30E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.12E-4 7.14E-4 7.17E-4 6.52E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.90E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.75E-3 2.00E-3 9.76E-4 9.77E-4 9.78E-4 9.78E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.50E-3 5.00E-3 3.38E-3 3.38E-3 3.38E-3 6.75E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.15 0.15 0.15 0.16 0.16 0.16 3.11E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 2.13E-3 2.19E-3 2.21E-3 2.91E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 8.00E-3 1.00E-2 9.77E-3 9.81E-3 9.82E-3 9.82E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.19 0.19 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 +dft:total 1 1 1 0.20 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F T 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -19856,12 +31329,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B1B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + Becke 1988 Exchange Functional 0.720 + B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -19873,7 +31348,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19888,7 +31363,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19897,18 +31372,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 B1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -19917,196 +31386,476 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 11.3 + Time prior to 1st pass: 11.3 - Time after variat. SCF: 81.6 - Time prior to 1st pass: 81.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.5328982609 -5.28D+02 6.09D-03 8.44D-02 81.9 - d= 0,ls=0.0,diis 2 -527.5346177438 -1.72D-03 3.12D-03 1.26D-03 82.1 - d= 0,ls=0.0,diis 3 -527.5347306893 -1.13D-04 1.19D-03 5.53D-04 82.4 - d= 0,ls=0.0,diis 4 -527.5347985848 -6.79D-05 1.71D-05 1.12D-07 82.7 - d= 0,ls=0.0,diis 5 -527.5347985987 -1.39D-08 4.32D-07 6.64D-11 82.9 + d= 0,ls=0.0,diis 1 -527.5328981103 -5.28D+02 3.05D-03 2.11D-02 11.4 + 3.05D-03 2.11D-02 + d= 0,ls=0.0,diis 2 -527.5346175977 -1.72D-03 1.56D-03 3.14D-04 11.4 + 1.56D-03 3.14D-04 + d= 0,ls=0.0,diis 3 -527.5347306900 -1.13D-04 5.94D-04 1.38D-04 11.5 + 5.94D-04 1.38D-04 + d= 0,ls=0.0,diis 4 -527.5347985837 -6.79D-05 8.55D-06 2.81D-08 11.5 + 8.55D-06 2.81D-08 + d= 0,ls=0.0,diis 5 -527.5347985976 -1.39D-08 2.16D-07 1.67D-11 11.5 + 2.16D-07 1.67D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.534798598657 - One electron energy = -728.329898905756 - Coulomb energy = 231.723604951420 - Exchange-Corr. energy = -30.928504644322 + Total DFT energy = -527.534798597604 + One electron energy = -728.329898845504 + Coulomb energy = 231.723604886716 + Exchange-Corr. energy = -30.928504638816 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000111648 - Total iterative time = 1.4s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.154623D+02 - MO Center= -3.8D-18, 4.2D-18, -2.6D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.154623D+02 + MO Center= -2.6D-18, -4.8D-19, -3.9D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996316 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.124349D+01 - MO Center= -3.1D-17, -8.5D-17, 4.9D-17, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.124349D+01 + MO Center= 4.5D-17, 4.2D-17, 4.5D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.047400 1 Ar s 1 -0.311755 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.770199D+00 - MO Center= -3.9D-17, 2.1D-17, -3.4D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.770199D+00 + MO Center= -5.2D-17, 5.6D-18, -1.9D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.687521 1 Ar py 7 -0.617397 1 Ar pz - 5 -0.372556 1 Ar px - - Vector 4 Occ=2.000000D+00 E=-8.770199D+00 - MO Center= 2.9D-18, -4.0D-18, 3.6D-18, r^2= 5.0D-02 + 5 0.840446 1 Ar px 7 -0.402926 1 Ar pz + 6 0.352083 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.770199D+00 + MO Center= 2.4D-17, 2.5D-18, -1.3D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.690337 1 Ar pz 5 0.671144 1 Ar px - 6 -0.256245 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-8.770199D+00 - MO Center= 3.2D-17, 4.3D-17, -1.2D-17, r^2= 5.0D-02 + 6 0.824483 1 Ar py 5 -0.481710 1 Ar px + 7 -0.284333 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.770199D+00 + MO Center= 5.3D-19, -9.3D-18, -4.1D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.674029 1 Ar py 5 0.635161 1 Ar px - 7 0.367310 1 Ar pz - - Vector 6 Occ=2.000000D+00 E=-9.921080D-01 - MO Center= 3.2D-16, 1.9D-16, 1.7D-16, r^2= 6.5D-01 + 7 0.865718 1 Ar pz 6 0.434658 1 Ar py + 5 0.232953 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-9.921080D-01 + MO Center= 6.2D-17, -1.1D-16, -9.1D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.644223 1 Ar s 4 0.449964 1 Ar s 2 0.396119 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.406293D-01 - MO Center= -2.1D-16, 6.4D-17, 6.4D-17, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-4.406293D-01 + MO Center= -3.6D-17, 2.9D-17, -1.2D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.807314 1 Ar px 11 0.325260 1 Ar px - 5 -0.314235 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-4.406293D-01 - MO Center= -4.3D-17, -1.8D-16, -3.6D-18, r^2= 9.3D-01 + 10 0.603425 1 Ar pz 8 0.454819 1 Ar px + 9 0.314936 1 Ar py 13 0.243115 1 Ar pz + 7 -0.234875 1 Ar pz 11 0.183243 1 Ar px + 5 -0.177032 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-4.406293D-01 + MO Center= 6.8D-17, -2.2D-17, 1.0D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.817663 1 Ar pz 13 0.329430 1 Ar pz - 7 -0.318264 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-4.406293D-01 - MO Center= -1.8D-17, -3.4D-16, 3.5D-17, r^2= 9.3D-01 + 10 0.551324 1 Ar pz 8 -0.455915 1 Ar px + 9 -0.397934 1 Ar py 13 0.222124 1 Ar pz + 7 -0.214595 1 Ar pz 11 -0.183685 1 Ar px + 5 0.177458 1 Ar px 12 -0.160324 1 Ar py + 6 0.154890 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-4.406293D-01 + MO Center= -1.0D-16, 9.5D-17, 2.9D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.807916 1 Ar py 12 0.325503 1 Ar py - 6 -0.314470 1 Ar py - + 9 0.642364 1 Ar py 8 -0.505419 1 Ar px + 12 0.258803 1 Ar py 6 -0.250031 1 Ar py + 11 -0.203629 1 Ar px 5 0.196727 1 Ar px + Vector 10 Occ=0.000000D+00 E= 4.511421D-01 - MO Center= 9.9D-16, 2.2D-15, 6.5D-16, r^2= 2.5D+00 + MO Center= 1.5D-15, -1.1D-15, 7.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.071778 1 Ar py 9 -0.937100 1 Ar py - 11 0.465802 1 Ar px 8 -0.407270 1 Ar px - 13 0.323577 1 Ar pz 10 -0.282917 1 Ar pz - 6 0.261777 1 Ar py - + 12 -0.792627 1 Ar py 11 0.778106 1 Ar px + 9 0.693026 1 Ar py 8 -0.680331 1 Ar px + 13 0.486492 1 Ar pz 10 -0.425360 1 Ar pz + 6 -0.193595 1 Ar py 5 0.190049 1 Ar px + Vector 11 Occ=0.000000D+00 E= 4.511421D-01 - MO Center= -3.6D-16, 5.6D-16, -1.5D-15, r^2= 2.5D+00 + MO Center= -7.9D-16, -7.6D-16, 3.1D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.109031 1 Ar pz 10 -0.969671 1 Ar pz - 12 -0.434001 1 Ar py 9 0.379465 1 Ar py - 7 0.270875 1 Ar pz 11 0.228200 1 Ar px - 8 -0.199525 1 Ar px - + 11 0.874884 1 Ar px 12 0.838996 1 Ar py + 8 -0.764947 1 Ar px 9 -0.733568 1 Ar py + 5 0.213686 1 Ar px 6 0.204921 1 Ar py + Vector 12 Occ=0.000000D+00 E= 4.511421D-01 - MO Center= 4.1D-15, -1.3D-15, -1.3D-15, r^2= 2.5D+00 + MO Center= -3.8D-16, 3.1D-16, 1.1D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.096054 1 Ar px 8 -0.958325 1 Ar px - 13 -0.368416 1 Ar pz 12 -0.365125 1 Ar py - 10 0.322121 1 Ar pz 9 0.319244 1 Ar py - 5 0.267706 1 Ar px - + 13 1.110252 1 Ar pz 10 -0.970739 1 Ar pz + 12 0.371767 1 Ar py 9 -0.325051 1 Ar py + 11 -0.315454 1 Ar px 8 0.275814 1 Ar px + 7 0.271174 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 5.530292D-01 - MO Center= -4.4D-15, -1.5D-15, 2.1D-15, r^2= 1.7D+00 + MO Center= -1.1D-16, 1.7D-15, -2.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.960712 1 Ar s 3 -1.318042 1 Ar s 14 -0.263324 1 Ar dxx 17 -0.263324 1 Ar dyy 19 -0.263324 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.358807D-01 - MO Center= -1.1D-16, 3.2D-18, 1.3D-16, r^2= 5.8D-01 + MO Center= -5.6D-17, 8.7D-17, 1.2D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.718518 1 Ar dxz 18 -0.155514 1 Ar dyz - + 19 0.966683 1 Ar dzz 14 -0.702207 1 Ar dxx + 17 -0.264476 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 9.358807D-01 - MO Center= -2.1D-17, -6.2D-17, 3.3D-19, r^2= 5.8D-01 + MO Center= -1.8D-16, -2.2D-16, -8.6D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.727924 1 Ar dxy - + 17 0.948163 1 Ar dyy 14 -0.702312 1 Ar dxx + 19 -0.245850 1 Ar dzz 18 -0.226732 1 Ar dyz + 15 0.207754 1 Ar dxy + Vector 16 Occ=0.000000D+00 E= 9.358807D-01 - MO Center= -2.7D-17, -2.1D-17, -1.0D-16, r^2= 5.8D-01 + MO Center= 2.4D-16, 1.1D-16, -1.2D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.521199 1 Ar dyz 19 0.472566 1 Ar dzz - 17 -0.264051 1 Ar dyy 14 -0.208515 1 Ar dxx - + 15 1.141802 1 Ar dxy 16 -0.960928 1 Ar dxz + 18 -0.840882 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 9.358807D-01 - MO Center= -1.0D-16, 8.8D-17, -3.1D-16, r^2= 5.8D-01 + MO Center= -8.8D-17, -3.3D-18, 8.4D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.873788 1 Ar dzz 18 0.794509 1 Ar dyz - 14 0.552046 1 Ar dxx 17 0.321742 1 Ar dyy - + 16 1.243466 1 Ar dxz 15 1.179799 1 Ar dxy + 18 0.216518 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 9.358807D-01 - MO Center= -1.4D-16, 1.4D-16, 3.1D-17, r^2= 5.8D-01 + MO Center= 3.4D-18, -5.9D-18, 2.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.908083 1 Ar dyy 14 -0.802215 1 Ar dxx - 18 0.168728 1 Ar dyz - + 18 1.481296 1 Ar dyz 16 -0.728247 1 Ar dxz + 15 0.506612 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.257332D+00 - MO Center= -1.3D-17, 9.2D-17, -1.1D-17, r^2= 6.5D-01 + MO Center= -4.5D-17, -6.2D-17, 2.9D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.832762 1 Ar s 14 -2.024023 1 Ar dxx 17 -2.024023 1 Ar dyy 19 -2.024023 1 Ar dzz 4 0.909062 1 Ar s 2 0.678356 1 Ar s 1 -0.197147 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.154623D+02 + MO Center= -1.4D-18, 1.9D-18, -3.2D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996316 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.124349D+01 + MO Center= -1.5D-17, 5.6D-18, 1.4D-16, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047400 1 Ar s 1 -0.311755 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.770199D+00 + MO Center= 6.0D-18, -3.5D-17, -5.4D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.796997 1 Ar py 7 0.597789 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.770199D+00 + MO Center= 5.1D-18, -1.3D-19, -1.2D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.994000 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.770199D+00 + MO Center= 4.3D-18, 5.3D-17, -2.5D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.795638 1 Ar pz 6 -0.595904 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-9.921080D-01 + MO Center= 1.1D-16, -1.3D-16, 6.1D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.644223 1 Ar s 4 0.449964 1 Ar s + 2 0.396119 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.406293D-01 + MO Center= 1.2D-17, 2.3D-16, -1.4D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.792197 1 Ar py 12 0.319170 1 Ar py + 6 -0.308351 1 Ar py 8 0.168099 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-4.406293D-01 + MO Center= -2.7D-17, 5.8D-17, -8.3D-18, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.809831 1 Ar pz 13 0.326274 1 Ar pz + 7 -0.315215 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-4.406293D-01 + MO Center= -1.4D-16, -2.9D-17, -5.6D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.800723 1 Ar px 11 0.322605 1 Ar px + 5 -0.311670 1 Ar px 9 -0.170304 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.511421D-01 + MO Center= 2.8D-16, -1.7D-15, -2.7D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.181260 1 Ar py 9 -1.032824 1 Ar py + 6 0.288517 1 Ar py 13 0.229698 1 Ar pz + 10 -0.200834 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.511421D-01 + MO Center= 5.6D-16, -5.6D-16, 2.9D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.174467 1 Ar pz 10 -1.026885 1 Ar pz + 7 0.286858 1 Ar pz 11 0.225990 1 Ar px + 12 -0.199842 1 Ar py 8 -0.197592 1 Ar px + 9 0.174730 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 4.511421D-01 + MO Center= -1.7D-16, -1.0D-17, -6.8D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.181975 1 Ar px 8 -1.033449 1 Ar px + 5 0.288692 1 Ar px 13 -0.195569 1 Ar pz + 12 0.187270 1 Ar py 10 0.170994 1 Ar pz + 9 -0.163738 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.530292D-01 + MO Center= -8.2D-16, 2.2D-15, -2.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.960712 1 Ar s 3 -1.318042 1 Ar s + 14 -0.263324 1 Ar dxx 17 -0.263324 1 Ar dyy + 19 -0.263324 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.358807D-01 + MO Center= 2.6D-16, 2.8D-17, -4.0D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.949198 1 Ar dzz 14 -0.731474 1 Ar dxx + 17 -0.217725 1 Ar dyy 18 -0.181960 1 Ar dyz + + Vector 15 Occ=0.000000D+00 E= 9.358807D-01 + MO Center= -1.1D-16, 2.9D-16, -2.3D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.958574 1 Ar dyy 14 -0.658595 1 Ar dxx + 19 -0.299979 1 Ar dzz 15 -0.266444 1 Ar dxy + 16 -0.160972 1 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 9.358807D-01 + MO Center= -1.1D-17, 8.0D-18, -4.4D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.212687 1 Ar dxy 16 -0.952031 1 Ar dxz + 18 -0.784245 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 9.358807D-01 + MO Center= 2.9D-17, 7.0D-17, 7.0D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.430246 1 Ar dxz 18 -0.678790 1 Ar dyz + 15 0.672998 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 9.358807D-01 + MO Center= -1.4D-16, 5.5D-19, -2.0D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.368647 1 Ar dyz 15 1.002732 1 Ar dxy + 14 -0.170666 1 Ar dxx + + Vector 19 Occ=0.000000D+00 E= 4.257332D+00 + MO Center= -1.2D-17, -4.2D-17, -4.3D-18, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.832762 1 Ar s 14 -2.024023 1 Ar dxx + 17 -2.024023 1 Ar dyy 19 -2.024023 1 Ar dzz + 4 0.909062 1 Ar s 2 0.678356 1 Ar s + 1 -0.197147 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.5s wall: 1.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 8 7 9 10 + overlap 1.000 1.000 0.805 0.690 0.873 1.000 0.803 0.683 0.767 0.640 + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 14 15 16 17 18 19 + overlap 0.814 0.788 1.000 0.994 0.955 0.983 0.800 0.823 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 9.99E-4 1.00E-3 2.34E-4 2.35E-4 2.37E-4 4.74E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.40E-2 2.50E-2 2.55E-2 2.55E-2 2.56E-2 2.56E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.20 0.20 0.20 0.20 0.20 0.20 4.04E-2 0.0 0.0 0.0 +dft:xcrho 40 47 60 6.40E-2 6.65E-2 7.10E-2 6.51E-2 6.81E-2 7.17E-2 1.20E-3 0.0 0.0 0.0 +dft:tabcd 40 47 60 4.10E-2 4.27E-2 4.70E-2 4.27E-2 4.38E-2 4.62E-2 7.69E-4 0.0 0.0 0.0 +dft:ebf 40 47 60 1.80E-2 2.02E-2 2.10E-2 1.70E-2 1.76E-2 1.84E-2 3.07E-4 0.0 0.0 0.0 +dft:excf 40 47 60 3.40E-2 3.50E-2 3.70E-2 3.32E-2 3.50E-2 3.64E-2 6.07E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.09E-4 7.10E-4 7.11E-4 6.47E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.98E-5 4.14E-5 4.51E-5 9.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.63E-4 9.65E-4 9.68E-4 9.68E-5 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 1.00E-3 2.00E-3 3.37E-3 3.37E-3 3.37E-3 6.74E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.20 0.20 0.20 0.20 0.20 0.20 4.05E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 2.50E-4 1.00E-3 2.14E-3 2.20E-3 2.22E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 7.50E-3 9.00E-3 9.76E-3 9.80E-3 9.81E-3 9.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.24 0.24 0.24 0.25 0.25 0.25 0.25 0.0 0.0 0.0 +dft:total 1 1 1 0.24 0.25 0.25 0.26 0.26 0.26 0.26 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.88D-04s + + + Task times cpu: 0.2s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.530000 + 2 T T F F T 0.730000 0.000000 + 3 F F T T F 0.000000 0.470000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -20124,12 +31873,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.530 + Becke 1988 Exchange Functional 0.470 + Lee-Yang-Parr Correlation Functional 0.730 + Grid Information ---------------- Grid used for XC integration: medium @@ -20141,7 +31892,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20156,7 +31907,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20165,19 +31916,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.53000000 Hartree-Fock Exchange - 0.27000000 Moller-Plesset 2nd Order Correlation - 1.00000000 B2PLYP (S Grimme, J.Chem.Phys. 124, 034108 (2006) doi:10.1063/1.2148954) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -20186,190 +31930,472 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 11.6 + Time prior to 1st pass: 11.6 - Time after variat. SCF: 83.0 - Time prior to 1st pass: 83.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.2676903756 -5.27D+02 3.01D-03 4.32D-02 83.3 - d= 0,ls=0.0,diis 2 -527.2685015662 -8.11D-04 7.47D-04 8.47D-05 83.5 - d= 0,ls=0.0,diis 3 -527.2685114078 -9.84D-06 2.54D-04 2.65D-05 83.7 - d= 0,ls=0.0,diis 4 -527.2685144639 -3.06D-06 9.38D-06 2.42D-08 84.0 - d= 0,ls=0.0,diis 5 -527.2685144665 -2.57D-09 8.12D-07 1.65D-10 84.2 + d= 0,ls=0.0,diis 1 -527.2676902775 -5.27D+02 1.50D-03 1.08D-02 11.6 + 1.50D-03 1.08D-02 + d= 0,ls=0.0,diis 2 -527.2685014690 -8.11D-04 3.74D-04 2.12D-05 11.6 + 3.74D-04 2.12D-05 + d= 0,ls=0.0,diis 3 -527.2685114077 -9.94D-06 1.27D-04 6.62D-06 11.7 + 1.27D-04 6.62D-06 + d= 0,ls=0.0,diis 4 -527.2685144636 -3.06D-06 4.69D-06 6.05D-09 11.7 + 4.69D-06 6.05D-09 + d= 0,ls=0.0,diis 5 -527.2685144661 -2.57D-09 4.06D-07 4.12D-11 11.7 + 4.06D-07 4.12D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.268514466473 - One electron energy = -728.148823618197 - Coulomb energy = 231.532425772873 - Exchange-Corr. energy = -30.652116621149 + Total DFT energy = -527.268514466125 + One electron energy = -728.148823562252 + Coulomb energy = 231.532425713017 + Exchange-Corr. energy = -30.652116616890 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000115611 - Total iterative time = 1.1s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.165740D+02 - MO Center= -2.8D-18, -6.1D-19, -2.1D-19, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.165740D+02 + MO Center= -8.9D-19, 1.6D-18, -1.6D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996300 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.162620D+01 - MO Center= -1.1D-16, 1.4D-18, 1.1D-16, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.162620D+01 + MO Center= -1.2D-17, 1.1D-17, 8.2D-18, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.048884 1 Ar s 1 -0.312384 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.057000D+00 - MO Center= -1.6D-17, -2.5D-17, -6.3D-17, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-9.057000D+00 + MO Center= -9.7D-18, 1.2D-17, 2.5D-19, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.982735 1 Ar pz 5 0.164588 1 Ar px - - Vector 4 Occ=2.000000D+00 E=-9.057000D+00 - MO Center= 7.3D-17, 3.3D-17, -9.3D-18, r^2= 4.9D-02 + 5 0.924065 1 Ar px 6 0.334834 1 Ar py + 7 0.165468 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-9.057000D+00 + MO Center= -2.3D-18, 3.0D-17, 1.9D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.979842 1 Ar px 7 -0.162137 1 Ar pz - - Vector 5 Occ=2.000000D+00 E=-9.057000D+00 - MO Center= 2.0D-17, -5.5D-17, -2.9D-17, r^2= 4.9D-02 + 7 0.935487 1 Ar pz 6 -0.341062 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-9.057000D+00 + MO Center= -2.4D-17, 1.4D-17, 6.5D-18, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.992897 1 Ar py - - Vector 6 Occ=2.000000D+00 E=-1.097956D+00 - MO Center= 1.9D-16, -1.1D-17, -2.3D-16, r^2= 6.5D-01 + 6 0.874616 1 Ar py 5 -0.370896 1 Ar px + 7 0.301452 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.097956D+00 + MO Center= -6.5D-17, -1.0D-16, -1.0D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.643804 1 Ar s 4 0.455089 1 Ar s 2 0.395331 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.966760D-01 - MO Center= -6.6D-17, -4.2D-18, -2.2D-17, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-4.966760D-01 + MO Center= 2.1D-17, -3.4D-17, 2.0D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.806811 1 Ar py 12 0.332851 1 Ar py - 6 -0.313976 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-4.966760D-01 - MO Center= 4.5D-17, 3.8D-17, 1.2D-17, r^2= 9.3D-01 + 10 0.802061 1 Ar pz 13 0.330891 1 Ar pz + 7 -0.312127 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-4.966760D-01 + MO Center= 1.7D-16, -6.4D-18, 7.2D-18, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.619202 1 Ar px 10 0.523543 1 Ar pz - 11 0.255452 1 Ar px 5 -0.240966 1 Ar px - 13 0.215988 1 Ar pz 7 -0.203740 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-4.966760D-01 - MO Center= -3.3D-16, 8.7D-17, 1.7D-16, r^2= 9.3D-01 + 8 0.593123 1 Ar px 9 0.556696 1 Ar py + 11 0.244694 1 Ar px 5 -0.230817 1 Ar px + 12 0.229666 1 Ar py 6 -0.216641 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-4.966760D-01 + MO Center= 4.2D-17, -8.0D-17, -2.1D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.622401 1 Ar pz 8 -0.517610 1 Ar px - 13 0.256772 1 Ar pz 7 -0.242211 1 Ar pz - 11 -0.213541 1 Ar px 5 0.201431 1 Ar px - + 9 -0.583437 1 Ar py 8 0.550513 1 Ar px + 12 -0.240698 1 Ar py 6 0.227048 1 Ar py + 11 0.227115 1 Ar px 5 -0.214235 1 Ar px + Vector 10 Occ=0.000000D+00 E= 4.995514D-01 - MO Center= -2.6D-16, 2.0D-15, 1.6D-17, r^2= 2.5D+00 + MO Center= -9.2D-17, 5.7D-17, 5.5D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.209773 1 Ar py 9 -1.063062 1 Ar py - 6 0.296831 1 Ar py - + 13 1.091337 1 Ar pz 10 -0.958989 1 Ar pz + 12 0.509636 1 Ar py 9 -0.447832 1 Ar py + 7 0.267771 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 4.995514D-01 - MO Center= 1.1D-15, -1.4D-16, -4.1D-17, r^2= 2.5D+00 + MO Center= 5.0D-17, 1.8D-16, -4.0D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.205040 1 Ar px 8 -1.058902 1 Ar px - 5 0.295669 1 Ar px - + 12 0.959440 1 Ar py 9 -0.843087 1 Ar py + 11 0.636823 1 Ar px 8 -0.559594 1 Ar px + 13 -0.374763 1 Ar pz 10 0.329315 1 Ar pz + 6 0.235409 1 Ar py 5 0.156251 1 Ar px + Vector 12 Occ=0.000000D+00 E= 4.995514D-01 - MO Center= 2.8D-16, 1.6D-18, -7.1D-16, r^2= 2.5D+00 + MO Center= -2.0D-15, 1.1D-15, -7.7D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.205164 1 Ar pz 10 -1.059011 1 Ar pz - 7 0.295700 1 Ar pz - + 11 1.022351 1 Ar px 8 -0.898369 1 Ar px + 12 -0.535035 1 Ar py 9 0.470150 1 Ar py + 13 0.367494 1 Ar pz 10 -0.322927 1 Ar pz + 5 0.250845 1 Ar px + Vector 13 Occ=0.000000D+00 E= 6.123212D-01 - MO Center= -1.1D-15, -1.8D-15, 6.6D-16, r^2= 1.7D+00 + MO Center= 2.1D-15, -1.3D-15, 7.7D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.963242 1 Ar s 3 -1.304375 1 Ar s 14 -0.271331 1 Ar dxx 17 -0.271331 1 Ar dyy 19 -0.271331 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.039256D+00 - MO Center= 1.5D-17, -1.6D-17, 2.4D-17, r^2= 5.8D-01 + MO Center= 1.7D-16, 1.1D-16, -4.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -1.180597 1 Ar dyz 16 1.129664 1 Ar dxz - 15 -0.401616 1 Ar dxy 14 0.236918 1 Ar dxx - + 14 0.947143 1 Ar dxx 17 -0.745309 1 Ar dyy + 19 -0.201834 1 Ar dzz + Vector 15 Occ=0.000000D+00 E= 1.039256D+00 - MO Center= 2.4D-16, 3.1D-16, -4.2D-17, r^2= 5.8D-01 + MO Center= 2.9D-17, -1.2D-16, 5.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.648289 1 Ar dxy 18 -0.515170 1 Ar dyz - + 19 0.977935 1 Ar dzz 17 -0.663422 1 Ar dyy + 14 -0.314513 1 Ar dxx + Vector 16 Occ=0.000000D+00 E= 1.039256D+00 - MO Center= -1.5D-16, -1.2D-16, 3.8D-16, r^2= 5.8D-01 + MO Center= 1.4D-16, 1.1D-16, 1.6D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.278435 1 Ar dxz 18 1.112311 1 Ar dyz - 15 0.341196 1 Ar dxy - + 16 1.264728 1 Ar dxz 18 1.169366 1 Ar dyz + 15 -0.178252 1 Ar dxy + Vector 17 Occ=0.000000D+00 E= 1.039256D+00 - MO Center= -2.8D-16, 2.9D-17, -1.5D-16, r^2= 5.8D-01 + MO Center= -8.4D-17, 9.8D-17, 2.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.966387 1 Ar dxx 17 -0.551181 1 Ar dyy - 19 -0.415206 1 Ar dzz 18 0.321437 1 Ar dyz - 16 -0.275994 1 Ar dxz - + 15 1.679897 1 Ar dxy 16 0.381510 1 Ar dxz + 18 -0.154646 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 1.039256D+00 - MO Center= -8.7D-18, -9.1D-17, -2.3D-17, r^2= 5.8D-01 + MO Center= 1.4D-16, -1.3D-16, 2.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.896666 1 Ar dzz 17 0.825601 1 Ar dyy - + 18 1.266528 1 Ar dyz 16 -1.116424 1 Ar dxz + 15 0.369694 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.416785D+00 - MO Center= 8.3D-17, -3.5D-17, 1.1D-17, r^2= 6.4D-01 + MO Center= -1.3D-17, -2.1D-17, -4.4D-17, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.837446 1 Ar s 14 -2.022950 1 Ar dxx 17 -2.022950 1 Ar dyy 19 -2.022950 1 Ar dzz 4 0.901013 1 Ar s 2 0.676510 1 Ar s 1 -0.196856 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.165740D+02 + MO Center= 2.5D-18, -2.0D-18, -1.6D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996300 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.162620D+01 + MO Center= 7.2D-17, -1.1D-17, 4.6D-17, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.048884 1 Ar s 1 -0.312384 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.057000D+00 + MO Center= -2.3D-17, 1.0D-17, 2.7D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.731422 1 Ar px 6 -0.571071 1 Ar py + 7 -0.363717 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-9.057000D+00 + MO Center= -8.8D-18, -1.1D-17, -9.6D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.913708 1 Ar pz 5 0.389351 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-9.057000D+00 + MO Center= -2.8D-17, -3.4D-17, 1.8D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.812609 1 Ar py 5 0.553912 1 Ar px + 7 -0.161981 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.097956D+00 + MO Center= -1.4D-16, 1.6D-16, -2.1D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.643804 1 Ar s 4 0.455089 1 Ar s + 2 0.395331 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.966760D-01 + MO Center= 3.8D-17, -3.0D-19, -1.3D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.645732 1 Ar pz 9 0.378399 1 Ar py + 8 -0.318922 1 Ar px 13 0.266398 1 Ar pz + 7 -0.251290 1 Ar pz 12 0.156109 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-4.966760D-01 + MO Center= 1.8D-16, -8.5D-17, 2.0D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.555625 1 Ar px 10 0.479848 1 Ar pz + 9 -0.350561 1 Ar py 11 0.229224 1 Ar px + 5 -0.216225 1 Ar px 13 0.197962 1 Ar pz + 7 -0.186736 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-4.966760D-01 + MO Center= -3.3D-17, 1.0D-16, 8.1D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.629116 1 Ar py 8 0.501434 1 Ar px + 12 0.259543 1 Ar py 6 -0.244824 1 Ar py + 11 0.206867 1 Ar px 5 -0.195136 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 4.995514D-01 + MO Center= -1.7D-16, 2.1D-16, -2.0D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.193772 1 Ar pz 10 -1.049001 1 Ar pz + 7 0.292905 1 Ar pz 12 -0.152168 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 4.995514D-01 + MO Center= -2.4D-15, -4.8D-16, 2.1D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.188392 1 Ar px 8 -1.044273 1 Ar px + 5 0.291584 1 Ar px 12 0.206199 1 Ar py + 9 -0.181193 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 4.995514D-01 + MO Center= 3.1D-17, 2.6D-16, 3.5D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.183572 1 Ar py 9 -1.040038 1 Ar py + 6 0.290402 1 Ar py 11 -0.189661 1 Ar px + 13 0.172343 1 Ar pz 8 0.166661 1 Ar px + 10 -0.151442 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 6.123212D-01 + MO Center= 2.5D-15, -1.1D-16, 1.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.963242 1 Ar s 3 -1.304375 1 Ar s + 14 -0.271331 1 Ar dxx 17 -0.271331 1 Ar dyy + 19 -0.271331 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.039256D+00 + MO Center= 8.4D-17, 1.3D-16, -5.6D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.993191 1 Ar dyy 14 -0.595166 1 Ar dxx + 19 -0.398025 1 Ar dzz + + Vector 15 Occ=0.000000D+00 E= 1.039256D+00 + MO Center= -3.3D-17, 3.0D-17, 4.8D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.915428 1 Ar dzz 14 -0.800471 1 Ar dxx + + Vector 16 Occ=0.000000D+00 E= 1.039256D+00 + MO Center= -3.3D-17, 1.6D-17, 4.7D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.218097 1 Ar dyz 15 1.206368 1 Ar dxy + 16 0.216006 1 Ar dxz + + Vector 17 Occ=0.000000D+00 E= 1.039256D+00 + MO Center= -1.8D-16, 1.9D-17, 1.1D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.576947 1 Ar dxz 15 -0.626394 1 Ar dxy + 18 -0.344896 1 Ar dyz + + Vector 18 Occ=0.000000D+00 E= 1.039256D+00 + MO Center= -8.8D-17, 1.3D-16, 4.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.180693 1 Ar dyz 15 1.066670 1 Ar dxy + 16 0.682974 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.416785D+00 + MO Center= -2.1D-18, -1.4D-18, -2.8D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.837446 1 Ar s 14 -2.022950 1 Ar dxx + 17 -2.022950 1 Ar dyy 19 -2.022950 1 Ar dzz + 4 0.901013 1 Ar s 2 0.676510 1 Ar s + 1 -0.196856 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.3s wall: 1.3s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 9 8 10 + overlap 1.000 1.000 0.762 0.872 0.886 1.000 0.884 0.981 0.870 0.824 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 11 13 14 15 18 16 17 19 + overlap 0.679 0.726 1.000 0.815 0.812 0.685 0.764 0.811 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.24E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.50E-2 2.60E-2 2.55E-2 2.55E-2 2.56E-2 2.56E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.13 0.13 0.13 0.13 0.13 0.13 2.60E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 2.40E-2 2.80E-2 3.20E-2 2.74E-2 2.81E-2 2.91E-2 4.85E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 3.60E-2 3.97E-2 4.70E-2 3.67E-2 3.89E-2 4.07E-2 6.79E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.70E-2 1.95E-2 2.50E-2 1.68E-2 1.75E-2 1.85E-2 3.09E-4 0.0 0.0 0.0 +dft:excf 35 47 60 6.00E-3 1.05E-2 1.60E-2 1.12E-2 1.16E-2 1.22E-2 2.03E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 7.10E-4 7.13E-4 7.16E-4 6.51E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.91E-5 4.08E-5 4.22E-5 8.44E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 9.85E-4 9.85E-4 9.86E-4 9.86E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 4.50E-3 5.00E-3 3.41E-3 3.41E-3 3.42E-3 6.83E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.13 0.13 0.13 0.13 0.13 0.13 2.62E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 2.13E-3 2.20E-3 2.23E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 7.25E-3 9.00E-3 9.67E-3 9.71E-3 9.73E-3 9.73E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.16 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft:total 1 1 1 0.17 0.18 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 T T T F T 0.810000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 0.190000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -20387,12 +32413,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + Grid Information ---------------- Grid used for XC integration: medium @@ -20404,7 +32434,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20419,7 +32449,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20428,18 +32458,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3LYP (PJ Stephens, FJ Devlin, CF Chabalowski, MJ Frisch, J.Phys.Chem. 98, 11623 (1994) doi:10.1021/j100096a001) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -20448,191 +32472,469 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 11.8 + Time prior to 1st pass: 11.8 - Time after variat. SCF: 84.3 - Time prior to 1st pass: 84.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4839862089 -5.27D+02 5.63D-03 1.39D-01 84.6 - d= 0,ls=0.0,diis 2 -527.4864604892 -2.47D-03 1.93D-03 4.64D-04 84.8 - d= 0,ls=0.0,diis 3 -527.4864951566 -3.47D-05 8.08D-04 2.60D-04 85.0 - d= 0,ls=0.0,diis 4 -527.4865276633 -3.25D-05 1.66D-05 1.14D-07 85.3 - d= 0,ls=0.0,diis 5 -527.4865276775 -1.42D-08 4.42D-07 7.51D-11 85.5 + d= 0,ls=0.0,diis 1 -527.4839860570 -5.27D+02 2.81D-03 3.48D-02 11.8 + 2.81D-03 3.48D-02 + d= 0,ls=0.0,diis 2 -527.4864603387 -2.47D-03 9.67D-04 1.16D-04 11.8 + 9.67D-04 1.16D-04 + d= 0,ls=0.0,diis 3 -527.4864951571 -3.48D-05 4.04D-04 6.49D-05 11.8 + 4.04D-04 6.49D-05 + d= 0,ls=0.0,diis 4 -527.4865276629 -3.25D-05 8.30D-06 2.85D-08 11.9 + 8.30D-06 2.85D-08 + d= 0,ls=0.0,diis 5 -527.4865276771 -1.42D-08 2.21D-07 1.88D-11 11.9 + 2.21D-07 1.88D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.486527677508 - One electron energy = -728.151677291818 - Coulomb energy = 231.527743987195 - Exchange-Corr. energy = -30.862594372884 + Total DFT energy = -527.486527677111 + One electron energy = -728.151677221656 + Coulomb energy = 231.527743911869 + Exchange-Corr. energy = -30.862594367323 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000114768 - Total iterative time = 1.2s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.151152D+02 - MO Center= -4.6D-18, -6.6D-18, -2.9D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.151152D+02 + MO Center= -8.6D-19, -3.9D-19, -1.5D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996241 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.113932D+01 - MO Center= -1.1D-16, 9.8D-17, -8.2D-17, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.113932D+01 + MO Center= -2.6D-17, -1.1D-17, -3.6D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.045984 1 Ar s 1 -0.311419 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.694753D+00 - MO Center= 2.2D-18, -2.2D-17, -1.4D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.694753D+00 + MO Center= 3.8D-17, 1.2D-17, 2.6D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.826924 1 Ar py 5 0.454592 1 Ar px - 7 -0.317776 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-8.694753D+00 - MO Center= 7.4D-19, 2.5D-17, 1.3D-17, r^2= 5.0D-02 + 7 0.864053 1 Ar pz 5 0.493650 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.694753D+00 + MO Center= 3.0D-17, 3.3D-17, -1.1D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.939933 1 Ar pz 6 0.234902 1 Ar py - 5 0.229750 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-8.694753D+00 - MO Center= 6.2D-17, -2.3D-17, -6.1D-18, r^2= 5.0D-02 + 5 0.685793 1 Ar px 6 0.590613 1 Ar py + 7 -0.415093 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.694753D+00 + MO Center= -1.9D-17, 1.1D-17, -1.7D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.855570 1 Ar px 6 -0.502451 1 Ar py - - Vector 6 Occ=2.000000D+00 E=-9.689335D-01 - MO Center= 2.8D-16, -1.5D-16, 1.6D-16, r^2= 6.5D-01 + 6 0.800908 1 Ar py 5 -0.526721 1 Ar px + 7 0.269349 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-9.689335D-01 + MO Center= 2.3D-17, 7.2D-17, 9.6D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.653168 1 Ar s 4 0.452190 1 Ar s 2 0.399438 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.278343D-01 - MO Center= 1.9D-17, -4.6D-17, -2.6D-17, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-4.278343D-01 + MO Center= 6.4D-17, -4.6D-17, 3.1D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.772143 1 Ar py 12 0.316972 1 Ar py - 6 -0.302063 1 Ar py 8 0.220580 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-4.278343D-01 - MO Center= -3.9D-16, 2.0D-17, 1.2D-16, r^2= 9.3D-01 + 9 0.650927 1 Ar py 8 -0.447781 1 Ar px + 12 0.267212 1 Ar py 6 -0.254643 1 Ar py + 10 0.198433 1 Ar pz 11 -0.183819 1 Ar px + 5 0.175172 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-4.278343D-01 + MO Center= -1.0D-16, -6.9D-17, 1.1D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.778648 1 Ar px 11 0.319643 1 Ar px - 5 -0.304608 1 Ar px 9 -0.198809 1 Ar py - - Vector 9 Occ=2.000000D+00 E=-4.278343D-01 - MO Center= -1.5D-16, -1.2D-16, -2.3D-16, r^2= 9.3D-01 + 8 0.674598 1 Ar px 9 0.393385 1 Ar py + 11 0.276929 1 Ar px 5 -0.263903 1 Ar px + 10 0.231853 1 Ar pz 12 0.161488 1 Ar py + 6 -0.153893 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-4.278343D-01 + MO Center= 3.0D-17, 4.2D-18, -3.7D-19, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.791889 1 Ar pz 13 0.325078 1 Ar pz - 7 -0.309788 1 Ar pz 9 -0.166913 1 Ar py - + 10 0.755287 1 Ar pz 13 0.310053 1 Ar pz + 7 -0.295469 1 Ar pz 9 -0.291774 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.245789D-01 - MO Center= 2.4D-15, -1.3D-16, 3.6D-16, r^2= 2.5D+00 + MO Center= -7.5D-17, -6.9D-17, -5.4D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.192157 1 Ar px 8 -1.046463 1 Ar px - 5 0.293471 1 Ar px 13 0.205911 1 Ar pz - 10 -0.180746 1 Ar pz - + 13 1.209599 1 Ar pz 10 -1.061773 1 Ar pz + 7 0.297764 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 4.245789D-01 - MO Center= -3.6D-16, -2.3D-15, 1.1D-15, r^2= 2.5D+00 + MO Center= 7.9D-18, 6.9D-18, -1.3D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.070417 1 Ar py 9 -0.939600 1 Ar py - 13 -0.547095 1 Ar pz 10 0.480234 1 Ar pz - 6 0.263502 1 Ar py - + 12 1.204277 1 Ar py 9 -1.057101 1 Ar py + 6 0.296454 1 Ar py + Vector 12 Occ=0.000000D+00 E= 4.245789D-01 - MO Center= 5.5D-16, -2.0D-15, -3.7D-15, r^2= 2.5D+00 + MO Center= 2.4D-15, 1.6D-16, -2.3D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.060955 1 Ar pz 10 -0.931294 1 Ar pz - 12 0.563778 1 Ar py 9 -0.494879 1 Ar py - 7 0.261173 1 Ar pz 11 -0.154487 1 Ar px - + 11 1.205446 1 Ar px 8 -1.058127 1 Ar px + 5 0.296742 1 Ar px + Vector 13 Occ=0.000000D+00 E= 5.302914D-01 - MO Center= -2.5D-15, 4.2D-15, 2.1D-15, r^2= 1.7D+00 + MO Center= -2.3D-15, -1.6D-16, 1.8D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.959275 1 Ar s 3 -1.324040 1 Ar s 14 -0.260169 1 Ar dxx 17 -0.260169 1 Ar dyy 19 -0.260169 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.193428D-01 - MO Center= -3.8D-16, 2.1D-17, 3.6D-16, r^2= 5.8D-01 + MO Center= 1.1D-18, -3.5D-17, -6.1D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.722356 1 Ar dxz 15 0.169155 1 Ar dxy - + 19 0.939321 1 Ar dzz 17 -0.766347 1 Ar dyy + 14 -0.172975 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 9.193428D-01 - MO Center= -7.6D-18, 5.0D-17, -1.7D-18, r^2= 5.8D-01 + MO Center= 4.8D-17, 5.8D-17, -5.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.682656 1 Ar dxy 18 0.358119 1 Ar dyz - 16 -0.178618 1 Ar dxz - + 14 0.964892 1 Ar dxx 17 -0.631765 1 Ar dyy + 19 -0.333128 1 Ar dzz 15 -0.247854 1 Ar dxy + 18 0.224189 1 Ar dyz + Vector 16 Occ=0.000000D+00 E= 9.193428D-01 - MO Center= -1.2D-17, 2.5D-16, 3.2D-17, r^2= 5.8D-01 + MO Center= -1.0D-16, 6.3D-17, -3.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.692457 1 Ar dyz 15 -0.365327 1 Ar dxy - + 15 1.593158 1 Ar dxy 18 0.615292 1 Ar dyz + 16 0.237775 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 9.193428D-01 - MO Center= 7.0D-17, -7.6D-19, -1.3D-16, r^2= 5.8D-01 + MO Center= -2.7D-18, 9.5D-17, 6.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.886680 1 Ar dxx 19 -0.842562 1 Ar dzz - + 18 1.599257 1 Ar dyz 15 -0.556261 1 Ar dxy + 16 -0.203768 1 Ar dxz 14 -0.173470 1 Ar dxx + Vector 18 Occ=0.000000D+00 E= 9.193428D-01 - MO Center= -3.3D-17, -1.5D-17, -5.2D-17, r^2= 5.8D-01 + MO Center= 3.6D-16, 1.7D-17, 4.6D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.997939 1 Ar dyy 19 -0.538539 1 Ar dzz - 14 -0.459399 1 Ar dxx - + 16 1.701705 1 Ar dxz 15 -0.300434 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.232297D+00 - MO Center= 1.1D-16, 1.3D-17, -8.5D-18, r^2= 6.5D-01 + MO Center= 1.3D-17, 3.5D-17, -9.3D-18, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.829216 1 Ar s 14 -2.024455 1 Ar dxx 17 -2.024455 1 Ar dyy 19 -2.024455 1 Ar dzz 4 0.911052 1 Ar s 2 0.678590 1 Ar s 1 -0.197234 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.151152D+02 + MO Center= 1.3D-18, -1.2D-18, 6.4D-20, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996241 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.113932D+01 + MO Center= 1.9D-17, -7.3D-17, -2.1D-17, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045984 1 Ar s 1 -0.311419 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.694753D+00 + MO Center= -1.8D-17, 7.6D-17, 1.5D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.901622 1 Ar py 5 -0.418033 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.694753D+00 + MO Center= -1.1D-17, -9.4D-18, 1.3D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.894810 1 Ar px 6 0.422425 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.694753D+00 + MO Center= 1.6D-18, 1.3D-18, 3.4D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.987605 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-9.689335D-01 + MO Center= -1.0D-16, 7.9D-17, -1.0D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.653168 1 Ar s 4 0.452190 1 Ar s + 2 0.399438 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.278343D-01 + MO Center= 4.2D-17, -1.4D-16, 3.7D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.781929 1 Ar py 12 0.320990 1 Ar py + 6 -0.305892 1 Ar py 10 0.195846 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-4.278343D-01 + MO Center= 1.7D-16, 5.1D-17, -5.4D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.655567 1 Ar px 10 -0.483031 1 Ar pz + 11 0.269117 1 Ar px 5 -0.256459 1 Ar px + 13 -0.198289 1 Ar pz 7 0.188962 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-4.278343D-01 + MO Center= 2.3D-17, 6.7D-17, -3.7D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.626031 1 Ar pz 8 0.469042 1 Ar px + 13 0.256992 1 Ar pz 7 -0.244904 1 Ar pz + 9 -0.227319 1 Ar py 11 0.192547 1 Ar px + 5 -0.183490 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 4.245789D-01 + MO Center= 3.8D-16, 9.1D-16, 3.9D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.000117 1 Ar py 9 -0.877892 1 Ar py + 13 0.496937 1 Ar pz 11 0.469208 1 Ar px + 10 -0.436206 1 Ar pz 8 -0.411866 1 Ar px + 6 0.246196 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 4.245789D-01 + MO Center= 7.3D-16, -9.7D-16, 1.3D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.876865 1 Ar pz 10 -0.769702 1 Ar pz + 12 -0.670036 1 Ar py 9 0.588150 1 Ar py + 11 0.499497 1 Ar px 8 -0.438453 1 Ar px + 7 0.215856 1 Ar pz 6 -0.164941 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 4.245789D-01 + MO Center= 1.5D-15, -1.3D-16, -1.2D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.998841 1 Ar px 8 -0.876772 1 Ar px + 13 -0.671937 1 Ar pz 10 0.589819 1 Ar pz + 5 0.245882 1 Ar px 7 -0.165409 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 5.302914D-01 + MO Center= -2.7D-15, 3.1D-16, -7.3D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.959275 1 Ar s 3 -1.324040 1 Ar s + 14 -0.260169 1 Ar dxx 17 -0.260169 1 Ar dyy + 19 -0.260169 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.193428D-01 + MO Center= 1.2D-16, 4.7D-17, -2.6D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.993524 1 Ar dzz 14 -0.594009 1 Ar dxx + 17 -0.399514 1 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 9.193428D-01 + MO Center= 1.2D-16, -1.1D-16, -1.4D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.908616 1 Ar dyy 14 -0.795657 1 Ar dxx + 16 -0.162980 1 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 9.193428D-01 + MO Center= 8.9D-17, -4.9D-17, -9.7D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.313569 1 Ar dxy 18 -0.934502 1 Ar dyz + 16 0.622251 1 Ar dxz + + Vector 17 Occ=0.000000D+00 E= 9.193428D-01 + MO Center= -1.1D-17, 2.8D-16, -1.3D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.413723 1 Ar dyz 16 0.746875 1 Ar dxz + 15 0.633533 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 9.193428D-01 + MO Center= 9.6D-17, 3.5D-17, -6.6D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.423942 1 Ar dxz 15 -0.923075 1 Ar dxy + 18 -0.344227 1 Ar dyz + + Vector 19 Occ=0.000000D+00 E= 4.232297D+00 + MO Center= 4.7D-18, 4.4D-17, -1.9D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.829216 1 Ar s 14 -2.024455 1 Ar dxx + 17 -2.024455 1 Ar dyy 19 -2.024455 1 Ar dzz + 4 0.911052 1 Ar s 2 0.678590 1 Ar s + 1 -0.197234 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.3s wall: 1.3s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 7 9 11 + overlap 1.000 1.000 0.923 0.917 0.967 1.000 0.746 0.651 0.749 0.759 + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 14 15 17 16 18 19 + overlap 0.804 0.821 1.000 0.895 0.861 0.676 0.773 0.887 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.28E-4 2.30E-4 4.60E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.37E-2 2.40E-2 2.56E-2 2.56E-2 2.56E-2 2.56E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.13 0.13 0.14 0.14 0.14 0.14 2.74E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 2.60E-2 2.85E-2 3.20E-2 2.76E-2 2.81E-2 2.88E-2 4.80E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 3.70E-2 3.85E-2 4.00E-2 3.65E-2 3.87E-2 4.05E-2 6.75E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.50E-2 1.92E-2 2.20E-2 1.69E-2 1.75E-2 1.86E-2 3.10E-4 0.0 0.0 0.0 +dft:excf 35 47 60 1.70E-2 1.77E-2 1.80E-2 1.82E-2 1.89E-2 2.00E-2 3.34E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.05E-4 7.07E-4 7.08E-4 6.44E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.94E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.66E-4 9.68E-4 9.69E-4 9.69E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.38E-3 3.38E-3 3.38E-3 6.76E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.13 0.13 0.14 0.14 0.14 0.14 2.75E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 2.14E-3 2.20E-3 2.23E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 6.75E-3 1.00E-2 9.59E-3 9.63E-3 9.64E-3 9.64E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.17 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft:total 1 1 1 0.17 0.18 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F T F F F 0.810000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 1.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F T 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -20650,12 +32952,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1986 Correlation Functional 0.810 non-local + VWN I RPA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -20667,7 +32973,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20682,7 +32988,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20691,18 +32997,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3P86 (unpublished analog of B3LYP) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -20711,187 +33011,463 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 11.9 + Time prior to 1st pass: 11.9 - Time after variat. SCF: 85.6 - Time prior to 1st pass: 85.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.8261403350 -5.28D+02 5.70D-03 1.20D-01 85.9 - d= 0,ls=0.0,diis 2 -527.8283419193 -2.20D-03 2.51D-03 7.58D-04 86.1 - d= 0,ls=0.0,diis 3 -527.8284052513 -6.33D-05 1.01D-03 4.00D-04 86.4 - d= 0,ls=0.0,diis 4 -527.8284545459 -4.93D-05 2.02D-05 1.54D-07 86.6 - d= 0,ls=0.0,diis 5 -527.8284545658 -1.98D-08 3.63D-07 5.09D-11 86.9 + d= 0,ls=0.0,diis 1 -527.8261401797 -5.28D+02 2.85D-03 3.01D-02 12.0 + 2.85D-03 3.01D-02 + d= 0,ls=0.0,diis 2 -527.8283417671 -2.20D-03 1.26D-03 1.89D-04 12.0 + 1.26D-03 1.89D-04 + d= 0,ls=0.0,diis 3 -527.8284052522 -6.35D-05 5.03D-04 1.00D-04 12.0 + 5.03D-04 1.00D-04 + d= 0,ls=0.0,diis 4 -527.8284545456 -4.93D-05 1.01D-05 3.84D-08 12.1 + 1.01D-05 3.84D-08 + d= 0,ls=0.0,diis 5 -527.8284545654 -1.98D-08 1.82D-07 1.28D-11 12.1 + 1.82D-07 1.28D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.828454565755 - One electron energy = -728.227700743746 - Coulomb energy = 231.610722111775 - Exchange-Corr. energy = -31.211475933785 + Total DFT energy = -527.828454565360 + One electron energy = -728.227700659950 + Coulomb energy = 231.610722021704 + Exchange-Corr. energy = -31.211475927115 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000113076 - Total iterative time = 1.2s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.151223D+02 - MO Center= -7.3D-19, 8.2D-19, 4.7D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.151223D+02 + MO Center= -2.8D-19, 5.0D-19, -2.7D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996260 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.116258D+01 - MO Center= -3.6D-17, 4.4D-17, -9.7D-17, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.116258D+01 + MO Center= 5.3D-19, 5.4D-17, 1.3D-16, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.046485 1 Ar s 1 -0.311541 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.710860D+00 - MO Center= -1.8D-17, -4.0D-18, 2.1D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.710860D+00 + MO Center= -3.0D-17, 3.2D-18, -9.4D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.974765 1 Ar px 6 0.154169 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-8.710860D+00 - MO Center= -3.0D-17, 5.6D-18, 9.4D-17, r^2= 5.0D-02 + 7 0.907501 1 Ar pz 5 0.407229 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.710860D+00 + MO Center= 6.9D-18, -1.2D-17, -1.9D-19, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.983694 1 Ar pz - - Vector 5 Occ=2.000000D+00 E=-8.710860D+00 - MO Center= 4.7D-17, -6.0D-17, -1.9D-17, r^2= 5.0D-02 + 6 0.945693 1 Ar py 5 0.263549 1 Ar px + 7 -0.166586 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.710860D+00 + MO Center= 2.7D-17, 1.3D-18, -1.5D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.982025 1 Ar py - - Vector 6 Occ=2.000000D+00 E=-9.929535D-01 - MO Center= 1.2D-16, 2.0D-16, -2.6D-16, r^2= 6.5D-01 + 5 0.869626 1 Ar px 7 -0.374479 1 Ar pz + 6 -0.308315 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-9.929535D-01 + MO Center= -1.4D-17, -3.1D-17, 5.4D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.647913 1 Ar s 4 0.452565 1 Ar s 2 0.398282 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.509079D-01 - MO Center= 8.1D-17, 7.1D-17, -1.1D-16, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-4.509079D-01 + MO Center= -7.2D-19, -3.7D-17, -6.8D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.816333 1 Ar px 11 0.331740 1 Ar px - 5 -0.319025 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-4.509079D-01 - MO Center= 2.7D-17, -9.6D-17, -1.1D-16, r^2= 9.3D-01 + 10 0.810580 1 Ar pz 13 0.329402 1 Ar pz + 7 -0.316777 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-4.509079D-01 + MO Center= -2.7D-16, 1.6D-16, 4.5D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.814999 1 Ar py 12 0.331198 1 Ar py - 6 -0.318504 1 Ar py - - Vector 9 Occ=2.000000D+00 E=-4.509079D-01 - MO Center= -1.1D-16, -4.0D-17, 2.4D-16, r^2= 9.3D-01 + 9 0.746738 1 Ar py 8 0.328954 1 Ar px + 12 0.303458 1 Ar py 6 -0.291827 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-4.509079D-01 + MO Center= 7.2D-18, 1.2D-17, 1.1D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.814597 1 Ar pz 13 0.331035 1 Ar pz - 7 -0.318347 1 Ar pz - + 8 0.740846 1 Ar px 9 -0.330905 1 Ar py + 11 0.301064 1 Ar px 5 -0.289525 1 Ar px + Vector 10 Occ=0.000000D+00 E= 4.128956D-01 - MO Center= -8.1D-16, -5.1D-17, -7.1D-17, r^2= 2.5D+00 + MO Center= -1.4D-16, -2.2D-16, -1.5D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.211236 1 Ar px 8 -1.060943 1 Ar px - 5 0.297261 1 Ar px - + 13 1.197155 1 Ar pz 10 -1.048609 1 Ar pz + 7 0.293805 1 Ar pz 12 0.163536 1 Ar py + Vector 11 Occ=0.000000D+00 E= 4.128956D-01 - MO Center= -1.2D-16, 2.4D-15, -1.1D-16, r^2= 2.5D+00 + MO Center= -3.4D-16, -1.2D-15, 1.7D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.210649 1 Ar py 9 -1.060429 1 Ar py - 6 0.297117 1 Ar py - + 12 1.171253 1 Ar py 9 -1.025921 1 Ar py + 6 0.287448 1 Ar py 11 0.254315 1 Ar px + 8 -0.222759 1 Ar px 13 -0.180226 1 Ar pz + 10 0.157863 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 4.128956D-01 - MO Center= 9.2D-17, 3.7D-17, 2.8D-16, r^2= 2.5D+00 + MO Center= 9.5D-16, -2.5D-16, 5.0D-18, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.211432 1 Ar pz 10 -1.061115 1 Ar pz - 7 0.297309 1 Ar pz - + 11 1.181206 1 Ar px 8 -1.034639 1 Ar px + 5 0.289891 1 Ar px 12 -0.265355 1 Ar py + 9 0.232430 1 Ar py + Vector 13 Occ=0.000000D+00 E= 5.104826D-01 - MO Center= 7.3D-16, -2.4D-15, -2.7D-16, r^2= 1.7D+00 + MO Center= -5.1D-16, 1.5D-15, 1.4D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.958989 1 Ar s 3 -1.324345 1 Ar s 14 -0.260257 1 Ar dxx 17 -0.260257 1 Ar dyy 19 -0.260257 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.948837D-01 - MO Center= 4.5D-17, -3.7D-17, 3.5D-19, r^2= 5.8D-01 + MO Center= 6.9D-18, 5.2D-17, -2.6D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.720045 1 Ar dxy - + 19 -0.884469 1 Ar dzz 17 0.845841 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 8.948837D-01 - MO Center= -7.0D-17, -1.3D-16, -3.1D-17, r^2= 5.8D-01 + MO Center= 7.8D-17, -7.9D-17, -1.4D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.184758 1 Ar dyz 19 0.629821 1 Ar dzz - 14 -0.616185 1 Ar dxx 15 -0.152652 1 Ar dxy - + 14 0.998142 1 Ar dxx 17 -0.532300 1 Ar dyy + 19 -0.465842 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 8.948837D-01 - MO Center= -2.5D-16, 3.7D-17, 3.5D-16, r^2= 5.8D-01 + MO Center= -5.0D-19, -3.1D-18, -1.5D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.717588 1 Ar dxz 18 -0.166884 1 Ar dyz - + 16 1.636054 1 Ar dxz 18 -0.566842 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 8.948837D-01 - MO Center= 1.4D-16, -2.8D-16, 1.5D-16, r^2= 5.8D-01 + MO Center= -4.8D-17, 9.9D-17, -3.9D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.936027 1 Ar dyz 14 0.785661 1 Ar dxx - 17 -0.649813 1 Ar dyy - + 15 1.729919 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 8.948837D-01 - MO Center= -1.8D-17, -4.3D-17, 2.7D-16, r^2= 5.8D-01 + MO Center= 2.3D-17, 6.7D-17, -2.9D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.822835 1 Ar dyz 19 -0.760090 1 Ar dzz - 17 0.753524 1 Ar dyy 16 0.161364 1 Ar dxz - + 18 1.636139 1 Ar dyz 16 0.567005 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.215836D+00 - MO Center= 8.1D-17, -1.3D-17, -7.4D-18, r^2= 6.5D-01 + MO Center= 7.9D-18, 4.0D-18, 2.8D-18, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.829990 1 Ar s 14 -2.024434 1 Ar dxx 17 -2.024434 1 Ar dyy 19 -2.024434 1 Ar dzz 4 0.911479 1 Ar s 2 0.678499 1 Ar s 1 -0.197165 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.151223D+02 + MO Center= -3.3D-19, -3.7D-19, -3.7D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996260 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.116258D+01 + MO Center= -1.3D-17, -3.7D-17, 3.7D-17, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046485 1 Ar s 1 -0.311541 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.710860D+00 + MO Center= 2.6D-17, -9.6D-18, -9.7D-18, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.795994 1 Ar px 7 -0.536492 1 Ar pz + 6 -0.264789 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.710860D+00 + MO Center= 2.4D-17, 2.4D-17, -1.2D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.620444 1 Ar py 5 0.566574 1 Ar px + 7 0.534403 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.710860D+00 + MO Center= -2.8D-17, 7.3D-17, -2.8D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.732447 1 Ar py 7 -0.646632 1 Ar pz + 5 -0.192174 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-9.929535D-01 + MO Center= -2.2D-16, -1.2D-16, 7.0D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.647913 1 Ar s 4 0.452565 1 Ar s + 2 0.398282 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.509079D-01 + MO Center= -6.8D-17, 4.7D-17, -1.6D-18, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.639514 1 Ar pz 9 0.491212 1 Ar py + 13 0.259885 1 Ar pz 7 -0.249924 1 Ar pz + 12 0.199618 1 Ar py 6 -0.191967 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-4.509079D-01 + MO Center= -9.7D-17, 1.5D-16, -8.3D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.633865 1 Ar py 10 -0.506232 1 Ar pz + 12 0.257589 1 Ar py 6 -0.247716 1 Ar py + 13 -0.205722 1 Ar pz 7 0.197837 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-4.509079D-01 + MO Center= 3.3D-16, -1.6D-16, 4.7D-18, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.800739 1 Ar px 11 0.325403 1 Ar px + 5 -0.312931 1 Ar px 9 0.155136 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.128956D-01 + MO Center= 5.2D-17, 8.3D-17, -6.3D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.190778 1 Ar pz 10 -1.043024 1 Ar pz + 7 0.292240 1 Ar pz 12 -0.211863 1 Ar py + 9 0.185574 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 4.128956D-01 + MO Center= 4.4D-16, -1.2D-15, -1.2D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.111533 1 Ar py 9 -0.973611 1 Ar py + 11 -0.453087 1 Ar px 8 0.396867 1 Ar px + 6 0.272792 1 Ar py 13 0.167920 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 4.128956D-01 + MO Center= -1.1D-15, -5.7D-16, -2.4D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.121406 1 Ar px 8 -0.982259 1 Ar px + 12 0.434280 1 Ar py 9 -0.380394 1 Ar py + 5 0.275215 1 Ar px 13 0.151130 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 5.104826D-01 + MO Center= 7.5D-16, 1.3D-15, 8.6D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.958989 1 Ar s 3 -1.324345 1 Ar s + 14 -0.260257 1 Ar dxx 17 -0.260257 1 Ar dyy + 19 -0.260257 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.948837D-01 + MO Center= 1.9D-18, 2.4D-16, 5.8D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.980484 1 Ar dzz 17 -0.660204 1 Ar dyy + 14 -0.320280 1 Ar dxx + + Vector 15 Occ=0.000000D+00 E= 8.948837D-01 + MO Center= 1.5D-16, 8.7D-17, 1.5D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.945627 1 Ar dxx 17 -0.749395 1 Ar dyy + 19 -0.196231 1 Ar dzz + + Vector 16 Occ=0.000000D+00 E= 8.948837D-01 + MO Center= 2.9D-19, 1.2D-16, -2.9D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.215618 1 Ar dyz 16 -1.043768 1 Ar dxz + 15 0.657694 1 Ar dxy + + Vector 17 Occ=0.000000D+00 E= 8.948837D-01 + MO Center= -8.3D-17, 1.7D-17, 2.0D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.380728 1 Ar dxz 18 0.916466 1 Ar dyz + 15 0.495572 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.948837D-01 + MO Center= 1.3D-16, -5.4D-17, -6.8D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.521612 1 Ar dxy 18 -0.825383 1 Ar dyz + + Vector 19 Occ=0.000000D+00 E= 4.215836D+00 + MO Center= -1.7D-17, -9.7D-18, -9.2D-19, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.829990 1 Ar s 14 -2.024434 1 Ar dxx + 17 -2.024434 1 Ar dyy 19 -2.024434 1 Ar dzz + 4 0.911479 1 Ar s 2 0.678499 1 Ar s + 1 -0.197165 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.3s wall: 1.3s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 8 9 10 + overlap 1.000 1.000 0.751 0.756 0.983 1.000 0.754 0.690 0.806 0.942 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 18 17 19 + overlap 0.787 0.817 1.000 0.959 0.955 0.791 0.871 0.759 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.25E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.20E-2 2.50E-2 2.60E-2 2.52E-2 2.52E-2 2.53E-2 2.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.13 0.14 0.14 0.14 0.14 0.14 2.80E-2 0.0 0.0 0.0 +dft:xcrho 35 47 55 2.60E-2 3.17E-2 3.50E-2 2.73E-2 2.82E-2 2.90E-2 5.27E-4 0.0 0.0 0.0 +dft:tabcd 35 47 55 3.70E-2 3.92E-2 4.20E-2 3.65E-2 3.89E-2 4.09E-2 7.43E-4 0.0 0.0 0.0 +dft:ebf 35 47 55 1.60E-2 1.82E-2 2.00E-2 1.67E-2 1.77E-2 1.89E-2 3.43E-4 0.0 0.0 0.0 +dft:excf 35 47 55 1.70E-2 1.80E-2 1.90E-2 2.03E-2 2.12E-2 2.25E-2 4.10E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.12E-4 7.13E-4 7.15E-4 6.50E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.91E-5 4.17E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.73E-4 9.74E-4 9.75E-4 9.75E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 3.40E-3 3.40E-3 3.40E-3 6.80E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.13 0.14 0.14 0.14 0.14 0.14 2.81E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 2.13E-3 2.20E-3 2.23E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 7.75E-3 9.00E-3 9.45E-3 9.49E-3 9.50E-3 9.50E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.17 0.18 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft:total 1 1 1 0.18 0.18 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.88D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 0.810000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F T 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -20909,12 +33485,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1991 Correlation Functional 0.810 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -20926,7 +33506,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20941,7 +33521,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20950,18 +33530,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3PW91 (unpublished analog of B3LYP) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -20970,193 +33544,461 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 12.1 + Time prior to 1st pass: 12.1 - Time after variat. SCF: 87.0 - Time prior to 1st pass: 87.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4268559485 -5.27D+02 5.84D-03 1.24D-01 87.3 - d= 0,ls=0.0,diis 2 -527.4290485199 -2.19D-03 2.59D-03 8.10D-04 87.5 - d= 0,ls=0.0,diis 3 -527.4291163507 -6.78D-05 1.03D-03 4.21D-04 87.8 - d= 0,ls=0.0,diis 4 -527.4291682748 -5.19D-05 1.87D-05 1.32D-07 88.1 - d= 0,ls=0.0,diis 5 -527.4291682920 -1.72D-08 3.32D-07 4.30D-11 88.4 + d= 0,ls=0.0,diis 1 -527.4268557975 -5.27D+02 2.92D-03 3.09D-02 12.2 + 2.92D-03 3.09D-02 + d= 0,ls=0.0,diis 2 -527.4290483724 -2.19D-03 1.29D-03 2.03D-04 12.2 + 1.29D-03 2.03D-04 + d= 0,ls=0.0,diis 3 -527.4291163516 -6.80D-05 5.17D-04 1.05D-04 12.2 + 5.17D-04 1.05D-04 + d= 0,ls=0.0,diis 4 -527.4291682744 -5.19D-05 9.36D-06 3.31D-08 12.3 + 9.36D-06 3.31D-08 + d= 0,ls=0.0,diis 5 -527.4291682916 -1.72D-08 1.66D-07 1.08D-11 12.3 + 1.66D-07 1.08D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.429168291995 - One electron energy = -728.236280265387 - Coulomb energy = 231.619939972762 - Exchange-Corr. energy = -30.812827999369 + Total DFT energy = -527.429168291599 + One electron energy = -728.236280180098 + Coulomb energy = 231.619939881084 + Exchange-Corr. energy = -30.812827992585 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000112695 - Total iterative time = 1.4s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.150896D+02 - MO Center= 5.7D-19, -1.9D-18, 6.7D-19, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.150896D+02 + MO Center= 2.5D-18, -1.9D-18, -1.8D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996235 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.113782D+01 - MO Center= -7.0D-17, 3.8D-17, -6.7D-17, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.113782D+01 + MO Center= 2.3D-17, -5.8D-17, -3.4D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.046429 1 Ar s 1 -0.311577 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.689738D+00 - MO Center= 2.3D-17, -2.6D-17, 9.3D-18, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.689738D+00 + MO Center= 4.0D-17, 2.5D-17, 3.2D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.904292 1 Ar py 5 -0.406551 1 Ar px - - Vector 4 Occ=2.000000D+00 E=-8.689738D+00 - MO Center= 1.6D-17, -7.6D-18, -2.8D-17, r^2= 5.0D-02 + 7 0.863261 1 Ar pz 5 0.493949 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.689738D+00 + MO Center= 1.7D-18, 4.4D-18, 7.1D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.703757 1 Ar px 7 -0.594899 1 Ar pz - 6 0.377436 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-8.689738D+00 - MO Center= 4.2D-17, 4.7D-18, 2.8D-17, r^2= 5.0D-02 + 5 0.849292 1 Ar px 7 -0.495037 1 Ar pz + 6 0.158992 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.689738D+00 + MO Center= 6.5D-18, 7.5D-17, -1.3D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.793173 1 Ar pz 5 0.575395 1 Ar px - 6 0.177299 1 Ar py - - Vector 6 Occ=2.000000D+00 E=-9.715140D-01 - MO Center= -3.6D-17, -9.5D-17, 1.3D-16, r^2= 6.5D-01 + 6 0.981798 1 Ar py 5 -0.162341 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-9.715140D-01 + MO Center= -3.5D-17, -2.5D-17, -1.5D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.645103 1 Ar s 4 0.452677 1 Ar s 2 0.397909 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.299598D-01 - MO Center= 1.0D-18, 3.2D-16, 1.8D-17, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-4.299598D-01 + MO Center= 8.9D-17, 4.1D-17, 8.3D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.811211 1 Ar py 12 0.328902 1 Ar py - 6 -0.316888 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-4.299598D-01 - MO Center= 1.1D-16, 3.3D-17, 2.8D-17, r^2= 9.3D-01 + 10 0.785010 1 Ar pz 13 0.318279 1 Ar pz + 7 -0.306653 1 Ar pz 8 0.173927 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-4.299598D-01 + MO Center= -6.8D-17, -1.3D-17, -2.4D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.761493 1 Ar px 11 0.308744 1 Ar px - 5 -0.297467 1 Ar px 10 0.287330 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-4.299598D-01 - MO Center= -1.2D-16, -7.5D-17, 1.4D-16, r^2= 9.3D-01 + 9 0.559170 1 Ar py 8 0.551342 1 Ar px + 10 -0.226490 1 Ar pz 12 0.226713 1 Ar py + 11 0.223539 1 Ar px 6 -0.218432 1 Ar py + 5 -0.215374 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-4.299598D-01 + MO Center= 1.2D-16, 7.7D-18, -9.3D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.760003 1 Ar pz 13 0.308140 1 Ar pz - 7 -0.296885 1 Ar pz 8 -0.293213 1 Ar px - + 8 0.577683 1 Ar px 9 -0.577772 1 Ar py + 11 0.234219 1 Ar px 12 -0.234255 1 Ar py + 5 -0.225664 1 Ar px 6 0.225699 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.355033D-01 - MO Center= -1.9D-16, -1.4D-15, 5.2D-16, r^2= 2.5D+00 + MO Center= 7.8D-17, -5.1D-17, 1.3D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.118593 1 Ar py 9 -0.979322 1 Ar py - 13 -0.453215 1 Ar pz 10 0.396788 1 Ar pz - 6 0.274288 1 Ar py - + 13 1.174660 1 Ar pz 10 -1.028409 1 Ar pz + 7 0.288036 1 Ar pz 11 0.279941 1 Ar px + 8 -0.245087 1 Ar px + Vector 11 Occ=0.000000D+00 E= 4.355033D-01 - MO Center= 2.8D-16, -1.0D-15, -2.4D-15, r^2= 2.5D+00 + MO Center= -3.9D-16, -6.6D-17, 3.7D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.113614 1 Ar pz 10 -0.974964 1 Ar pz - 12 0.463348 1 Ar py 9 -0.405659 1 Ar py - 7 0.273067 1 Ar pz - + 11 1.176906 1 Ar px 8 -1.030375 1 Ar px + 5 0.288586 1 Ar px 13 -0.285292 1 Ar pz + 10 0.249772 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 4.355033D-01 - MO Center= 1.6D-15, -1.1D-16, 1.1D-16, r^2= 2.5D+00 + MO Center= 1.1D-16, 2.4D-15, 1.6D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.200883 1 Ar px 8 -1.051367 1 Ar px - 5 0.294466 1 Ar px 13 0.154343 1 Ar pz - + 12 1.206370 1 Ar py 9 -1.056171 1 Ar py + 6 0.295811 1 Ar py + Vector 13 Occ=0.000000D+00 E= 5.338785D-01 - MO Center= -1.6D-15, 2.6D-15, 1.7D-15, r^2= 1.7D+00 + MO Center= 2.6D-16, -2.2D-15, -5.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.958962 1 Ar s 3 -1.324027 1 Ar s 14 -0.260544 1 Ar dxx 17 -0.260544 1 Ar dyy 19 -0.260544 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.153719D-01 - MO Center= -1.8D-16, 1.4D-16, 4.8D-17, r^2= 5.8D-01 + MO Center= 1.4D-17, 8.9D-17, 1.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.534811 1 Ar dxz 18 -0.776909 1 Ar dyz - 15 0.155819 1 Ar dxy - + 17 0.936605 1 Ar dyy 19 -0.769372 1 Ar dzz + 14 -0.167234 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 9.153719D-01 - MO Center= -1.5D-16, -2.9D-16, 3.5D-16, r^2= 5.8D-01 + MO Center= -3.3D-17, -4.9D-17, 7.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.531533 1 Ar dyz 16 0.758737 1 Ar dxz - 15 0.237442 1 Ar dxy - + 14 0.983127 1 Ar dxx 19 -0.636127 1 Ar dzz + 17 -0.347000 1 Ar dyy + Vector 16 Occ=0.000000D+00 E= 9.153719D-01 - MO Center= 1.9D-16, 2.4D-17, -7.2D-18, r^2= 5.8D-01 + MO Center= -6.9D-17, -9.4D-18, 4.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.615578 1 Ar dxy 17 0.309280 1 Ar dyy - 16 -0.261588 1 Ar dxz 14 -0.229512 1 Ar dxx - + 16 1.221816 1 Ar dxz 18 1.127143 1 Ar dyz + 15 -0.481870 1 Ar dxy + Vector 17 Occ=0.000000D+00 E= 9.153719D-01 - MO Center= -2.6D-17, 1.8D-17, -1.1D-16, r^2= 5.8D-01 + MO Center= 1.9D-16, 1.5D-16, 7.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.982982 1 Ar dzz 14 -0.625031 1 Ar dxx - 17 -0.357951 1 Ar dyy 18 -0.166938 1 Ar dyz - + 15 1.656069 1 Ar dxy 18 0.415912 1 Ar dyz + 16 0.268601 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 9.153719D-01 - MO Center= 2.4D-16, 8.9D-18, 6.4D-18, r^2= 5.8D-01 + MO Center= 1.2D-16, -1.2D-16, 2.9D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.877117 1 Ar dyy 14 -0.744206 1 Ar dxx - 15 -0.554444 1 Ar dxy - + 18 -1.245072 1 Ar dyz 16 1.195385 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.239257D+00 - MO Center= -4.7D-17, 9.7D-20, -5.9D-17, r^2= 6.5D-01 + MO Center= -3.3D-17, -1.6D-17, -6.8D-18, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.830576 1 Ar s 14 -2.024395 1 Ar dxx 17 -2.024395 1 Ar dyy 19 -2.024395 1 Ar dzz 4 0.911481 1 Ar s 2 0.678801 1 Ar s 1 -0.197287 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.150896D+02 + MO Center= 2.8D-18, -4.4D-18, 2.7D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996235 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.113782D+01 + MO Center= 2.9D-17, -1.1D-16, 1.4D-16, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046429 1 Ar s 1 -0.311577 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.689738D+00 + MO Center= -1.7D-17, 9.3D-18, 4.8D-18, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.704449 1 Ar px 6 0.700922 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.689738D+00 + MO Center= 3.0D-17, -2.7D-17, -5.8D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.937821 1 Ar pz 5 -0.275127 1 Ar px + 6 0.190876 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.689738D+00 + MO Center= -6.6D-17, 5.8D-17, -5.5D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.681110 1 Ar py 5 0.647838 1 Ar px + 7 0.328682 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-9.715140D-01 + MO Center= -1.4D-16, -2.3D-16, -2.6D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.645103 1 Ar s 4 0.452677 1 Ar s + 2 0.397909 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.299598D-01 + MO Center= 4.3D-17, 9.9D-17, 2.7D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.785360 1 Ar pz 13 0.318421 1 Ar pz + 7 -0.306790 1 Ar pz 9 0.193768 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-4.299598D-01 + MO Center= 5.1D-17, 2.2D-17, -1.7D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.711647 1 Ar px 9 0.352652 1 Ar py + 11 0.288534 1 Ar px 5 -0.277995 1 Ar px + 10 -0.192719 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-4.299598D-01 + MO Center= -1.5D-17, -4.9D-17, -1.6D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.711362 1 Ar py 8 -0.384570 1 Ar px + 12 0.288419 1 Ar py 6 -0.277884 1 Ar py + 11 -0.155922 1 Ar px 5 0.150227 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 4.355033D-01 + MO Center= 1.7D-17, -8.0D-17, 5.3D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.205292 1 Ar pz 10 -1.055227 1 Ar pz + 7 0.295547 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.355033D-01 + MO Center= -1.5D-16, -4.8D-17, -3.9D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.206290 1 Ar px 8 -1.056101 1 Ar px + 5 0.295792 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.355033D-01 + MO Center= 1.8D-16, 1.7D-15, -1.8D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.199419 1 Ar py 9 -1.050085 1 Ar py + 6 0.294107 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.338785D-01 + MO Center= 1.1D-16, -1.7D-15, 2.2D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.958962 1 Ar s 3 -1.324027 1 Ar s + 14 -0.260544 1 Ar dxx 17 -0.260544 1 Ar dyy + 19 -0.260544 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.153719D-01 + MO Center= 8.3D-18, 1.2D-16, -6.0D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.902144 1 Ar dzz 17 -0.817479 1 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 9.153719D-01 + MO Center= -2.1D-16, -2.8D-17, 7.3D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.993142 1 Ar dxx 17 -0.571804 1 Ar dyy + 19 -0.421337 1 Ar dzz + + Vector 16 Occ=0.000000D+00 E= 9.153719D-01 + MO Center= 9.2D-17, 6.2D-18, -4.3D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.714737 1 Ar dxz 15 -0.176961 1 Ar dxy + + Vector 17 Occ=0.000000D+00 E= 9.153719D-01 + MO Center= -2.4D-17, 1.1D-16, -2.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.268073 1 Ar dyz 15 1.177633 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 9.153719D-01 + MO Center= -8.2D-17, 2.2D-16, 2.3D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.255498 1 Ar dxy 18 -1.172290 1 Ar dyz + 16 0.181795 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.239257D+00 + MO Center= -6.4D-17, -6.2D-17, -2.1D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.830576 1 Ar s 14 -2.024395 1 Ar dxx + 17 -2.024395 1 Ar dyy 19 -2.024395 1 Ar dzz + 4 0.911481 1 Ar s 2 0.678801 1 Ar s + 1 -0.197287 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.5s wall: 1.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 10 + overlap 1.000 1.000 0.689 0.684 0.768 1.000 0.996 0.948 0.944 0.955 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 16 19 + overlap 0.969 0.983 1.000 0.963 0.962 0.757 0.833 0.638 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.30E-4 2.33E-4 2.35E-4 4.70E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.45E-2 2.60E-2 2.58E-2 2.58E-2 2.58E-2 2.58E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.15 0.15 0.15 0.15 0.15 0.15 3.00E-2 0.0 0.0 0.0 +dft:xcrho 30 47 60 2.60E-2 2.87E-2 3.30E-2 2.68E-2 2.80E-2 2.92E-2 4.86E-4 0.0 0.0 0.0 +dft:tabcd 30 47 60 3.40E-2 3.67E-2 3.90E-2 3.63E-2 3.87E-2 4.08E-2 6.80E-4 0.0 0.0 0.0 +dft:ebf 30 47 60 1.50E-2 1.80E-2 2.10E-2 1.70E-2 1.75E-2 1.82E-2 3.04E-4 0.0 0.0 0.0 +dft:excf 30 47 60 3.00E-2 3.27E-2 3.80E-2 3.05E-2 3.17E-2 3.27E-2 5.46E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.09E-4 7.10E-4 7.13E-4 6.48E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.92E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 9.70E-4 9.71E-4 9.71E-4 9.71E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 4.25E-3 5.00E-3 3.40E-3 3.40E-3 3.40E-3 6.80E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.15 0.15 0.15 0.15 0.15 0.15 3.01E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 2.25E-3 3.00E-3 2.14E-3 2.20E-3 2.23E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 7.25E-3 9.00E-3 9.38E-3 9.41E-3 9.43E-3 9.43E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.18 0.19 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 +dft:total 1 1 1 0.19 0.20 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.194300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F T 0.000000 0.000000 + 5 F F T T F 0.000000 1.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 T T F F F 1.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -21174,12 +34016,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Becke 1997 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -21191,7 +34035,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21206,7 +34050,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -21215,18 +34059,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.19430000 Hartree-Fock Exchange - 1.00000000 B97 (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -21235,195 +34073,467 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 12.3 + Time prior to 1st pass: 12.3 - Time after variat. SCF: 88.5 - Time prior to 1st pass: 88.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.3999687251 -5.27D+02 5.36D-03 1.13D-01 88.8 - d= 0,ls=0.0,diis 2 -527.4019368116 -1.97D-03 2.31D-03 6.41D-04 89.1 - d= 0,ls=0.0,diis 3 -527.4019883002 -5.15D-05 9.39D-04 3.48D-04 89.5 - d= 0,ls=0.0,diis 4 -527.4020315820 -4.33D-05 1.70D-05 1.08D-07 89.8 - d= 0,ls=0.0,diis 5 -527.4020315964 -1.45D-08 2.97D-07 3.28D-11 90.1 + d= 0,ls=0.0,diis 1 -527.3999687160 -5.27D+02 2.68D-03 2.83D-02 12.4 + 2.68D-03 2.83D-02 + d= 0,ls=0.0,diis 2 -527.4019368025 -1.97D-03 1.16D-03 1.60D-04 12.4 + 1.16D-03 1.60D-04 + d= 0,ls=0.0,diis 3 -527.4019882998 -5.15D-05 4.70D-04 8.71D-05 12.4 + 4.70D-04 8.71D-05 + d= 0,ls=0.0,diis 4 -527.4020315816 -4.33D-05 8.50D-06 2.69D-08 12.5 + 8.50D-06 2.69D-08 + d= 0,ls=0.0,diis 5 -527.4020315961 -1.45D-08 1.49D-07 8.20D-12 12.5 + 1.49D-07 8.20D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.402031596448 - One electron energy = -728.209218305939 - Coulomb energy = 231.591534107792 - Exchange-Corr. energy = -30.784347398301 + Total DFT energy = -527.402031596053 + One electron energy = -728.209218304184 + Coulomb energy = 231.591534106326 + Exchange-Corr. energy = -30.784347398195 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000113505 - Total iterative time = 1.6s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.150453D+02 - MO Center= 4.4D-19, -9.4D-20, 4.8D-19, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.150453D+02 + MO Center= -2.7D-18, 2.2D-18, -4.8D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996236 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.113366D+01 - MO Center= -4.2D-17, -3.9D-17, -6.5D-17, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.113366D+01 + MO Center= -1.9D-18, 7.2D-17, 1.6D-16, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.046802 1 Ar s 1 -0.311696 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.683029D+00 - MO Center= -2.5D-17, -1.1D-17, 2.3D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.683029D+00 + MO Center= -4.4D-17, -1.2D-17, -9.6D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.789602 1 Ar px 6 -0.601847 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-8.683029D+00 - MO Center= 3.1D-17, 3.9D-17, 4.2D-17, r^2= 5.0D-02 + 7 0.735745 1 Ar pz 5 0.610489 1 Ar px + 6 0.278858 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.683029D+00 + MO Center= 6.5D-17, 5.0D-17, -7.8D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.793006 1 Ar pz 6 0.514330 1 Ar py - 5 0.313665 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-8.683029D+00 - MO Center= 1.3D-19, 8.3D-18, -2.7D-17, r^2= 5.0D-02 + 7 -0.667990 1 Ar pz 5 0.625884 1 Ar px + 6 0.392223 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.683029D+00 + MO Center= 3.6D-17, -7.4D-17, -8.4D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.604172 1 Ar py 7 -0.597355 1 Ar pz - 5 0.519541 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-9.654551D-01 - MO Center= 7.1D-17, -3.8D-16, 1.6D-16, r^2= 6.5D-01 + 6 0.871882 1 Ar py 5 -0.476814 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-9.654551D-01 + MO Center= -2.8D-17, 2.3D-16, -2.7D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.645218 1 Ar s 4 0.451218 1 Ar s 2 0.397458 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.242078D-01 - MO Center= 1.7D-16, 4.6D-16, -1.4D-16, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-4.242078D-01 + MO Center= -8.5D-17, -1.4D-16, 1.4D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.721610 1 Ar py 8 0.293636 1 Ar px - 12 0.294005 1 Ar py 6 -0.281875 1 Ar py - 10 -0.243507 1 Ar pz - - Vector 8 Occ=2.000000D+00 E=-4.242078D-01 - MO Center= -2.8D-16, 2.3D-17, -1.7D-16, r^2= 9.3D-01 + 9 0.628039 1 Ar py 10 -0.511828 1 Ar pz + 12 0.255881 1 Ar py 6 -0.245324 1 Ar py + 13 -0.208534 1 Ar pz 7 0.199930 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-4.242078D-01 + MO Center= 1.2D-16, -6.8D-17, -2.9D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.737952 1 Ar px 9 -0.334101 1 Ar py - 11 0.300663 1 Ar px 5 -0.288258 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-4.242078D-01 - MO Center= 4.6D-17, -6.9D-17, 2.7D-17, r^2= 9.3D-01 + 10 0.635282 1 Ar pz 9 0.510381 1 Ar py + 13 0.258833 1 Ar pz 7 -0.248153 1 Ar pz + 12 0.207944 1 Ar py 6 -0.199365 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-4.242078D-01 + MO Center= 1.2D-16, 4.5D-17, -7.6D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.772594 1 Ar pz 13 0.314777 1 Ar pz - 7 -0.301790 1 Ar pz 8 0.188263 1 Ar px - 9 0.184104 1 Ar py - + 8 0.808848 1 Ar px 11 0.329548 1 Ar px + 5 -0.315952 1 Ar px + Vector 10 Occ=0.000000D+00 E= 4.350486D-01 - MO Center= 2.6D-15, -7.2D-15, 1.2D-16, r^2= 2.5D+00 + MO Center= 5.0D-16, 2.7D-15, -2.8D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.133046 1 Ar py 9 -0.992998 1 Ar py - 11 -0.429448 1 Ar px 8 0.376367 1 Ar px - 6 0.278106 1 Ar py - + 13 -0.857120 1 Ar pz 12 0.842861 1 Ar py + 10 0.751178 1 Ar pz 9 -0.738681 1 Ar py + 7 -0.210380 1 Ar pz 6 0.206880 1 Ar py + 11 0.153299 1 Ar px + Vector 11 Occ=0.000000D+00 E= 4.350486D-01 - MO Center= 1.8D-15, 6.7D-16, 1.4D-16, r^2= 2.5D+00 + MO Center= -4.8D-16, 1.1D-15, 9.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.131422 1 Ar px 8 -0.991575 1 Ar px - 12 0.429838 1 Ar py 9 -0.376709 1 Ar py - 5 0.277708 1 Ar px - + 12 0.859315 1 Ar py 13 0.784405 1 Ar pz + 9 -0.753101 1 Ar py 10 -0.687450 1 Ar pz + 11 -0.338904 1 Ar px 8 0.297015 1 Ar px + 6 0.210919 1 Ar py 7 0.192532 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 4.350486D-01 - MO Center= 2.3D-17, -1.9D-17, -6.2D-17, r^2= 2.5D+00 + MO Center= -9.1D-16, -1.8D-16, -2.9D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.210176 1 Ar pz 10 -1.060594 1 Ar pz - 7 0.297038 1 Ar pz - + 11 1.153349 1 Ar px 8 -1.010791 1 Ar px + 13 0.344417 1 Ar pz 10 -0.301846 1 Ar pz + 5 0.283090 1 Ar px + Vector 13 Occ=0.000000D+00 E= 5.383140D-01 - MO Center= -4.5D-15, 6.4D-15, -2.7D-16, r^2= 1.7D+00 + MO Center= 7.2D-16, -3.6D-15, 2.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.959050 1 Ar s 3 -1.324478 1 Ar s 14 -0.260079 1 Ar dxx 17 -0.260079 1 Ar dyy 19 -0.260079 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.171326D-01 - MO Center= 2.3D-16, -3.9D-18, 2.1D-16, r^2= 5.8D-01 + MO Center= 2.6D-17, 1.1D-17, 5.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.755842 1 Ar dxx 18 -0.729297 1 Ar dyz - 19 -0.708172 1 Ar dzz 15 -0.441910 1 Ar dxy - 16 0.350268 1 Ar dxz - + 16 1.584753 1 Ar dxz 18 0.577011 1 Ar dyz + 15 -0.346614 1 Ar dxy + Vector 15 Occ=0.000000D+00 E= 9.171326D-01 - MO Center= 1.3D-16, -2.9D-17, -6.1D-17, r^2= 5.8D-01 + MO Center= 2.4D-17, -7.1D-17, 2.3D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.587523 1 Ar dxy 18 -0.675648 1 Ar dyz - + 19 0.990867 1 Ar dzz 17 -0.605428 1 Ar dyy + 14 -0.385439 1 Ar dxx + Vector 16 Occ=0.000000D+00 E= 9.171326D-01 - MO Center= -2.1D-16, -9.5D-18, 2.2D-16, r^2= 5.8D-01 + MO Center= 3.0D-18, 3.9D-17, 1.3D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.689048 1 Ar dxz 18 0.282686 1 Ar dyz - + 14 0.916728 1 Ar dxx 17 -0.790767 1 Ar dyy + 16 -0.166747 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 9.171326D-01 - MO Center= 2.9D-17, 2.4D-16, -1.3D-16, r^2= 5.8D-01 + MO Center= -2.1D-17, 2.0D-16, 3.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.389316 1 Ar dyz 15 0.515549 1 Ar dxy - 14 0.448899 1 Ar dxx 19 -0.434129 1 Ar dzz - 16 -0.153677 1 Ar dxz - + 15 1.693403 1 Ar dxy 16 0.303013 1 Ar dxz + 18 0.197306 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 9.171326D-01 - MO Center= 8.4D-17, 2.0D-16, -2.4D-18, r^2= 5.8D-01 + MO Center= 8.0D-17, -1.8D-16, -2.0D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.997961 1 Ar dyy 19 -0.542399 1 Ar dzz - 14 -0.455562 1 Ar dxx - + 18 1.618456 1 Ar dyz 16 -0.606787 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.237645D+00 - MO Center= 6.6D-17, -4.8D-17, 4.2D-17, r^2= 6.5D-01 + MO Center= -1.8D-17, -3.4D-18, 3.6D-19, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.830390 1 Ar s 14 -2.024448 1 Ar dxx 17 -2.024448 1 Ar dyy 19 -2.024448 1 Ar dzz 4 0.912016 1 Ar s 2 0.678490 1 Ar s 1 -0.197170 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.150453D+02 + MO Center= -3.7D-19, 2.3D-18, -1.0D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996236 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.113366D+01 + MO Center= 7.6D-17, 2.4D-17, 1.0D-16, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046802 1 Ar s 1 -0.311696 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.683029D+00 + MO Center= -3.6D-17, 1.4D-17, -6.4D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.840091 1 Ar pz 6 -0.474706 1 Ar py + 5 0.246333 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.683029D+00 + MO Center= -4.9D-17, -7.9D-18, 1.8D-18, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.931967 1 Ar px 7 -0.334107 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.683029D+00 + MO Center= 7.0D-18, -8.3D-17, -2.1D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.868817 1 Ar py 7 0.417611 1 Ar pz + 5 0.250074 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-9.654551D-01 + MO Center= -2.1D-17, 1.9D-16, -1.8D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.645218 1 Ar s 4 0.451218 1 Ar s + 2 0.397458 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.242078D-01 + MO Center= -7.0D-17, -1.4D-17, -6.2D-18, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.701963 1 Ar py 10 0.383132 1 Ar pz + 12 0.286000 1 Ar py 6 -0.274200 1 Ar py + 8 -0.163389 1 Ar px 13 0.156099 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-4.242078D-01 + MO Center= -3.8D-17, -5.6D-17, 7.4D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.696565 1 Ar pz 9 -0.408158 1 Ar py + 13 0.283801 1 Ar pz 7 -0.272092 1 Ar pz + 12 -0.166296 1 Ar py 6 0.159434 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-4.242078D-01 + MO Center= 8.8D-17, 1.9D-17, -9.3D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.790633 1 Ar px 11 0.322127 1 Ar px + 5 -0.308837 1 Ar px 10 0.185054 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 4.350486D-01 + MO Center= 2.6D-16, 1.1D-15, 1.5D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.176838 1 Ar py 9 -1.031378 1 Ar py + 6 0.288855 1 Ar py 11 0.288897 1 Ar px + 8 -0.253189 1 Ar px + + Vector 11 Occ=0.000000D+00 E= 4.350486D-01 + MO Center= -1.4D-15, 3.7D-16, 1.6D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.172623 1 Ar px 8 -1.027683 1 Ar px + 5 0.287820 1 Ar px 12 -0.286720 1 Ar py + 9 0.251280 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 4.350486D-01 + MO Center= -1.7D-16, 9.6D-17, -1.7D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.207101 1 Ar pz 10 -1.057900 1 Ar pz + 7 0.296283 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 5.383140D-01 + MO Center= 1.2D-15, -1.4D-15, 1.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.959050 1 Ar s 3 -1.324478 1 Ar s + 14 -0.260079 1 Ar dxx 17 -0.260079 1 Ar dyy + 19 -0.260079 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.171326D-01 + MO Center= 9.4D-18, 3.9D-17, -9.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.998477 1 Ar dzz 17 -0.504543 1 Ar dyy + 14 -0.493934 1 Ar dxx + + Vector 15 Occ=0.000000D+00 E= 9.171326D-01 + MO Center= -4.2D-17, -1.1D-16, -9.1D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.865176 1 Ar dxx 17 -0.860332 1 Ar dyy + + Vector 16 Occ=0.000000D+00 E= 9.171326D-01 + MO Center= -5.4D-17, 3.6D-18, 7.1D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.499655 1 Ar dxy 16 -0.768434 1 Ar dxz + 18 0.376311 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 9.171326D-01 + MO Center= 6.1D-17, -9.7D-17, -6.7D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.365792 1 Ar dxz 15 0.860845 1 Ar dxy + 18 -0.625462 1 Ar dyz + + Vector 18 Occ=0.000000D+00 E= 9.171326D-01 + MO Center= -2.9D-17, -5.6D-17, 1.7D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.565973 1 Ar dyz 16 0.732814 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.237645D+00 + MO Center= -2.5D-17, 2.0D-17, -6.4D-18, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.830390 1 Ar s 14 -2.024448 1 Ar dxx + 17 -2.024448 1 Ar dyy 19 -2.024448 1 Ar dzz + 4 0.912016 1 Ar s 2 0.678490 1 Ar s + 1 -0.197170 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.7s wall: 1.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 5 6 8 7 9 12 + overlap 1.000 1.000 0.708 0.771 0.671 1.000 0.938 0.892 0.954 0.716 + alpha 11 12 13 14 15 16 17 18 19 + beta 10 11 13 18 14 15 16 18 19 + overlap 0.629 0.869 1.000 0.695 0.990 0.980 0.792 0.699 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.27E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 3.15E-2 3.60E-2 3.66E-2 3.66E-2 3.66E-2 3.66E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.19 0.19 0.19 0.19 0.19 0.19 3.84E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 2.30E-2 2.60E-2 2.70E-2 2.73E-2 2.81E-2 2.89E-2 5.26E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 3.60E-2 3.82E-2 4.10E-2 3.73E-2 3.89E-2 4.20E-2 7.63E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.50E-2 1.70E-2 2.00E-2 1.66E-2 1.76E-2 1.86E-2 3.39E-4 0.0 0.0 0.0 +dft:excf 40 47 55 6.20E-2 6.90E-2 7.50E-2 6.47E-2 6.85E-2 7.30E-2 1.33E-3 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 7.20E-4 7.22E-4 7.24E-4 6.58E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.89E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 9.78E-4 9.79E-4 9.80E-4 9.80E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.50E-3 2.00E-3 3.39E-3 3.39E-3 3.39E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.19 0.19 0.19 0.19 0.19 0.19 3.85E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.75E-3 2.00E-3 2.13E-3 2.19E-3 2.22E-3 2.92E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 7.50E-3 1.00E-2 9.50E-3 9.54E-3 9.55E-3 9.55E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.22 0.23 0.24 0.25 0.25 0.25 0.25 0.0 0.0 0.0 +dft:total 1 1 1 0.23 0.24 0.25 0.26 0.26 0.26 0.26 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F T 0.000000 0.000000 + 6 F F T T F 0.000000 1.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 T T F F F 1.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -21441,12 +34551,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Becke 1997-1 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -21458,7 +34570,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21473,7 +34585,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -21482,18 +34594,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-1 (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -21502,191 +34608,464 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 12.6 + Time prior to 1st pass: 12.6 - Time after variat. SCF: 90.2 - Time prior to 1st pass: 90.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4144446870 -5.27D+02 5.05D-03 1.08D-01 90.5 - d= 0,ls=0.0,diis 2 -527.4163524794 -1.91D-03 1.97D-03 4.79D-04 90.9 - d= 0,ls=0.0,diis 3 -527.4163917964 -3.93D-05 7.95D-04 2.50D-04 91.2 - d= 0,ls=0.0,diis 4 -527.4164228345 -3.10D-05 1.45D-05 8.01D-08 91.5 - d= 0,ls=0.0,diis 5 -527.4164228451 -1.06D-08 3.25D-07 3.79D-11 91.8 + d= 0,ls=0.0,diis 1 -527.4144446787 -5.27D+02 2.53D-03 2.70D-02 12.6 + 2.53D-03 2.70D-02 + d= 0,ls=0.0,diis 2 -527.4163524712 -1.91D-03 9.84D-04 1.20D-04 12.6 + 9.84D-04 1.20D-04 + d= 0,ls=0.0,diis 3 -527.4163917960 -3.93D-05 3.97D-04 6.25D-05 12.7 + 3.97D-04 6.25D-05 + d= 0,ls=0.0,diis 4 -527.4164228341 -3.10D-05 7.27D-06 2.00D-08 12.7 + 7.27D-06 2.00D-08 + d= 0,ls=0.0,diis 5 -527.4164228447 -1.06D-08 1.63D-07 9.48D-12 12.8 + 1.63D-07 9.48D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.416422845066 - One electron energy = -728.183368633679 - Coulomb energy = 231.563866966137 - Exchange-Corr. energy = -30.796921177524 + Total DFT energy = -527.416422844671 + One electron energy = -728.183368632458 + Coulomb energy = 231.563866965250 + Exchange-Corr. energy = -30.796921177463 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 18.000000114035 + Numeric. integr. density = 18.000000114036 - Total iterative time = 1.6s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.151269D+02 - MO Center= 3.3D-18, 2.2D-18, 3.0D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.151269D+02 + MO Center= 1.9D-18, -3.2D-18, -4.4D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996257 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.115638D+01 - MO Center= -5.9D-17, 3.6D-17, -1.8D-16, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.115638D+01 + MO Center= 9.1D-17, 1.2D-17, 2.2D-16, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.046889 1 Ar s 1 -0.311685 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.698433D+00 - MO Center= 3.4D-17, 5.4D-18, 1.8D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.698433D+00 + MO Center= -1.6D-16, 1.1D-17, -8.0D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.878886 1 Ar px 6 -0.412384 1 Ar py - 7 -0.221975 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-8.698433D+00 - MO Center= 8.0D-18, 1.1D-17, -1.2D-17, r^2= 5.0D-02 + 5 0.826976 1 Ar px 7 0.545903 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.698433D+00 + MO Center= 6.6D-17, 3.7D-17, -8.4D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.905427 1 Ar py 5 0.411141 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-8.698433D+00 - MO Center= 2.2D-17, -1.8D-17, 1.3D-16, r^2= 5.0D-02 + 7 0.771963 1 Ar pz 5 -0.546954 1 Ar px + 6 -0.310949 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.698433D+00 + MO Center= 2.0D-17, -6.1D-17, 4.2D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.969310 1 Ar pz 5 0.224268 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-9.716277D-01 - MO Center= 6.1D-17, -9.7D-17, 3.6D-17, r^2= 6.5D-01 + 6 0.940856 1 Ar py 7 0.312791 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-9.716277D-01 + MO Center= 6.6D-17, 1.2D-16, -1.6D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.645617 1 Ar s 4 0.451654 1 Ar s 2 0.397471 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.274742D-01 - MO Center= -1.9D-16, 8.4D-18, -1.2D-17, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-4.274742D-01 + MO Center= -9.4D-17, -2.0D-16, -7.2D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.797657 1 Ar px 11 0.326022 1 Ar px - 5 -0.311656 1 Ar px 9 0.165659 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-4.274742D-01 - MO Center= 2.2D-17, 1.5D-16, -1.0D-16, r^2= 9.3D-01 + 9 0.730552 1 Ar py 8 0.351508 1 Ar px + 12 0.298594 1 Ar py 6 -0.285437 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-4.274742D-01 + MO Center= 3.4D-16, 1.3D-16, 2.9D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.797262 1 Ar py 12 0.325860 1 Ar py - 6 -0.311501 1 Ar py 8 -0.167396 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-4.274742D-01 - MO Center= -5.9D-17, 4.1D-17, -4.6D-17, r^2= 9.3D-01 + 10 0.561195 1 Ar pz 8 0.556984 1 Ar px + 13 0.229374 1 Ar pz 11 0.227653 1 Ar px + 7 -0.219267 1 Ar pz 5 -0.217621 1 Ar px + 9 -0.199885 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-4.274742D-01 + MO Center= -2.5D-17, 2.0D-16, -2.0D-18, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.813770 1 Ar pz 13 0.332608 1 Ar pz - 7 -0.317951 1 Ar pz - + 10 0.585084 1 Ar pz 8 -0.480974 1 Ar px + 9 0.302432 1 Ar py 13 0.239138 1 Ar pz + 7 -0.228600 1 Ar pz 11 -0.196586 1 Ar px + 5 0.187923 1 Ar px + Vector 10 Occ=0.000000D+00 E= 4.373824D-01 - MO Center= 5.0D-15, -6.0D-16, 1.2D-16, r^2= 2.5D+00 + MO Center= 3.0D-15, 1.8D-16, 5.1D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.202353 1 Ar px 8 -1.054444 1 Ar px - 5 0.295379 1 Ar px - + 11 1.192394 1 Ar px 8 -1.045711 1 Ar px + 5 0.292932 1 Ar px 13 0.187447 1 Ar pz + 10 -0.164388 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 4.373824D-01 - MO Center= -1.1D-16, -9.2D-16, -2.4D-16, r^2= 2.5D+00 + MO Center= 6.8D-17, -1.6D-16, -8.1D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.170112 1 Ar py 9 -1.026170 1 Ar py - 6 0.287458 1 Ar py 13 0.283523 1 Ar pz - 10 -0.248645 1 Ar pz - + 13 1.186037 1 Ar pz 10 -1.040135 1 Ar pz + 7 0.291371 1 Ar pz 11 -0.199437 1 Ar px + 8 0.174903 1 Ar px + Vector 12 Occ=0.000000D+00 E= 4.373824D-01 - MO Center= -2.3D-16, -3.6D-16, 1.7D-15, r^2= 2.5D+00 + MO Center= 2.0D-17, -1.1D-16, -8.9D-18, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.177634 1 Ar pz 10 -1.032766 1 Ar pz - 7 0.289306 1 Ar pz 12 -0.278090 1 Ar py - 9 0.243880 1 Ar py - + 12 1.198060 1 Ar py 9 -1.050679 1 Ar py + 6 0.294324 1 Ar py 13 -0.161964 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 5.409006D-01 - MO Center= -4.7D-15, 1.9D-15, -1.7D-15, r^2= 1.7D+00 + MO Center= -3.2D-15, 5.7D-17, 2.5D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.959252 1 Ar s 3 -1.323442 1 Ar s 14 -0.260679 1 Ar dxx 17 -0.260679 1 Ar dyy 19 -0.260679 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.230228D-01 - MO Center= 1.6D-17, -3.9D-17, 1.1D-16, r^2= 5.8D-01 + MO Center= 1.2D-17, -9.9D-17, -1.0D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.630480 1 Ar dxz 15 -0.517463 1 Ar dxy - 18 0.250324 1 Ar dyz - + 17 0.987259 1 Ar dyy 14 -0.597823 1 Ar dxx + 19 -0.389437 1 Ar dzz + Vector 15 Occ=0.000000D+00 E= 9.230228D-01 - MO Center= 7.1D-17, -6.2D-17, -7.9D-18, r^2= 5.8D-01 + MO Center= 8.8D-17, 2.6D-17, -2.2D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.623661 1 Ar dxy 16 0.469808 1 Ar dxz - 17 -0.183093 1 Ar dyy 18 0.173632 1 Ar dyz - + 19 0.909649 1 Ar dzz 14 -0.799275 1 Ar dxx + 18 -0.154246 1 Ar dyz + Vector 16 Occ=0.000000D+00 E= 9.230228D-01 - MO Center= 4.6D-17, -2.5D-16, -7.6D-17, r^2= 5.8D-01 + MO Center= -2.0D-16, 3.2D-16, -1.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.703244 1 Ar dyz 16 -0.294675 1 Ar dxz - + 15 1.720329 1 Ar dxy 18 0.155130 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 9.230228D-01 - MO Center= 1.6D-17, 7.8D-17, -7.3D-17, r^2= 5.8D-01 + MO Center= -2.1D-16, 2.5D-17, -3.5D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.997396 1 Ar dzz 14 -0.551358 1 Ar dxx - 17 -0.446038 1 Ar dyy - + 16 1.718675 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 9.230228D-01 - MO Center= -4.1D-17, 1.7D-16, 3.6D-17, r^2= 5.8D-01 + MO Center= -2.5D-17, -3.7D-16, -7.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.874938 1 Ar dyy 14 0.819044 1 Ar dxx - 15 -0.287799 1 Ar dxy 16 -0.181644 1 Ar dxz - + 18 1.709267 1 Ar dyz 16 0.150066 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.244394D+00 - MO Center= 2.4D-17, -6.3D-17, 4.1D-17, r^2= 6.5D-01 + MO Center= 1.9D-17, 5.8D-17, 4.6D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.830678 1 Ar s 14 -2.024371 1 Ar dxx 17 -2.024371 1 Ar dyy 19 -2.024371 1 Ar dzz 4 0.911367 1 Ar s 2 0.678351 1 Ar s 1 -0.197126 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.151269D+02 + MO Center= -6.8D-19, -1.3D-18, -2.3D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996257 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.115638D+01 + MO Center= -1.0D-16, -5.6D-17, 5.7D-17, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046889 1 Ar s 1 -0.311685 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.698433D+00 + MO Center= 5.6D-17, 1.3D-17, -9.1D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.656620 1 Ar pz 5 -0.593564 1 Ar px + 6 -0.456406 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.698433D+00 + MO Center= -3.6D-18, -1.7D-17, 4.9D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.843044 1 Ar py 7 0.525969 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.698433D+00 + MO Center= 2.8D-17, -1.4D-17, 4.1D-18, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.796899 1 Ar px 7 0.532899 1 Ar pz + 6 -0.269713 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-9.716277D-01 + MO Center= -6.1D-17, 2.2D-16, 9.6D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.645617 1 Ar s 4 0.451654 1 Ar s + 2 0.397471 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.274742D-01 + MO Center= 5.4D-17, -1.3D-16, 2.5D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.807705 1 Ar py 12 0.330129 1 Ar py + 6 -0.315581 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-4.274742D-01 + MO Center= 1.2D-16, 2.1D-16, 1.5D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.798294 1 Ar px 11 0.326282 1 Ar px + 5 -0.311905 1 Ar px 10 -0.166303 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-4.274742D-01 + MO Center= -4.4D-17, 1.2D-17, -4.0D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.790454 1 Ar pz 13 0.323078 1 Ar pz + 7 -0.308841 1 Ar pz 8 0.166625 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 4.373824D-01 + MO Center= 1.2D-15, -8.6D-16, 6.9D-18, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.981850 1 Ar px 8 -0.861067 1 Ar px + 12 -0.709214 1 Ar py 9 0.621970 1 Ar py + 5 0.241209 1 Ar px 6 -0.174231 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 4.373824D-01 + MO Center= 1.0D-15, 1.4D-15, 6.7D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.913861 1 Ar py 9 -0.801442 1 Ar py + 11 0.673965 1 Ar px 8 -0.591057 1 Ar px + 13 0.422707 1 Ar pz 10 -0.370707 1 Ar pz + 6 0.224506 1 Ar py 5 0.165571 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.373824D-01 + MO Center= 1.2D-17, 1.0D-18, -6.3D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.135048 1 Ar pz 10 -0.995419 1 Ar pz + 12 -0.360451 1 Ar py 9 0.316110 1 Ar py + 7 0.278844 1 Ar pz 11 -0.223143 1 Ar px + 8 0.195693 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 5.409006D-01 + MO Center= -2.2D-15, -6.0D-16, -5.0D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.959252 1 Ar s 3 -1.323442 1 Ar s + 14 -0.260679 1 Ar dxx 17 -0.260679 1 Ar dyy + 19 -0.260679 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.230228D-01 + MO Center= -1.0D-16, -6.1D-18, 2.7D-19, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.994166 1 Ar dzz 14 -0.581803 1 Ar dxx + 17 -0.412363 1 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 9.230228D-01 + MO Center= -4.9D-17, 2.6D-16, -2.7D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.909022 1 Ar dyy 14 -0.813117 1 Ar dxx + + Vector 16 Occ=0.000000D+00 E= 9.230228D-01 + MO Center= 8.0D-17, -2.0D-16, -3.5D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.497674 1 Ar dxz 15 0.867628 1 Ar dxy + + Vector 17 Occ=0.000000D+00 E= 9.230228D-01 + MO Center= 8.0D-17, 1.2D-16, -9.8D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.363786 1 Ar dxy 16 -0.759995 1 Ar dxz + 18 -0.747759 1 Ar dyz + + Vector 18 Occ=0.000000D+00 E= 9.230228D-01 + MO Center= -3.5D-17, 7.3D-17, -6.9D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.559983 1 Ar dyz 15 0.617158 1 Ar dxy + 16 -0.420318 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.244394D+00 + MO Center= 1.1D-17, 4.9D-17, 7.6D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.830678 1 Ar s 14 -2.024371 1 Ar dxx + 17 -2.024371 1 Ar dyy 19 -2.024371 1 Ar dzz + 4 0.911367 1 Ar s 2 0.678351 1 Ar s + 1 -0.197126 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.7s wall: 1.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 9 8 10 + overlap 1.000 1.000 0.985 0.982 0.972 1.000 0.897 0.773 0.730 0.742 + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 15 14 17 16 18 19 + overlap 0.911 0.662 1.000 0.948 0.940 0.736 0.845 0.832 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 5.00E-4 1.00E-3 2.26E-4 2.30E-4 2.36E-4 4.72E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.40E-2 2.50E-2 2.54E-2 2.54E-2 2.54E-2 2.54E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.18 0.19 0.19 0.19 0.19 0.19 3.78E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 2.10E-2 2.57E-2 2.80E-2 2.74E-2 2.80E-2 2.85E-2 4.75E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 3.60E-2 3.92E-2 4.10E-2 3.59E-2 3.86E-2 4.05E-2 6.74E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 2.00E-2 2.10E-2 2.20E-2 1.69E-2 1.77E-2 1.85E-2 3.08E-4 0.0 0.0 0.0 +dft:excf 35 47 60 6.20E-2 6.80E-2 7.20E-2 6.53E-2 6.85E-2 7.22E-2 1.20E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 7.50E-4 1.00E-3 7.14E-4 7.18E-4 7.24E-4 6.58E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.91E-5 3.98E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.69E-4 9.70E-4 9.72E-4 9.72E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.42E-3 3.42E-3 3.43E-3 6.85E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.18 0.19 0.19 0.19 0.19 0.19 3.79E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 0.0 0.0 2.12E-3 2.18E-3 2.20E-3 2.90E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.75E-3 8.00E-3 9.46E-3 9.50E-3 9.51E-3 9.51E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.22 0.22 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 +dft:total 1 1 1 0.23 0.23 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F T 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F T T F 0.000000 1.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 T T F F F 1.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -21704,12 +35083,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-2 Exchange Functional 1.000 + Becke 1997-2 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -21721,7 +35102,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21736,7 +35117,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -21745,18 +35126,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-2 (PJ Wilson, TJ Bradley, DJ Tozer, J.Chem.Phys. 115, 9233 (2001) doi:10.1063/1.1412605) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -21765,193 +35140,460 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 12.8 + Time prior to 1st pass: 12.8 - Time after variat. SCF: 91.9 - Time prior to 1st pass: 91.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.5135630988 -5.28D+02 6.73D-03 8.79D-02 92.3 - d= 0,ls=0.0,diis 2 -527.5152110484 -1.65D-03 3.92D-03 1.97D-03 92.6 - d= 0,ls=0.0,diis 3 -527.5153824031 -1.71D-04 1.49D-03 8.67D-04 92.9 - d= 0,ls=0.0,diis 4 -527.5154882600 -1.06D-04 2.05D-05 1.55D-07 93.2 - d= 0,ls=0.0,diis 5 -527.5154882800 -2.01D-08 3.45D-07 4.54D-11 93.5 + d= 0,ls=0.0,diis 1 -527.5135630896 -5.28D+02 3.36D-03 2.20D-02 12.8 + 3.36D-03 2.20D-02 + d= 0,ls=0.0,diis 2 -527.5152110393 -1.65D-03 1.96D-03 4.92D-04 12.9 + 1.96D-03 4.92D-04 + d= 0,ls=0.0,diis 3 -527.5153824027 -1.71D-04 7.46D-04 2.17D-04 12.9 + 7.46D-04 2.17D-04 + d= 0,ls=0.0,diis 4 -527.5154882596 -1.06D-04 1.02D-05 3.87D-08 12.9 + 1.02D-05 3.87D-08 + d= 0,ls=0.0,diis 5 -527.5154882796 -2.01D-08 1.73D-07 1.14D-11 13.0 + 1.73D-07 1.14D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.515488280024 - One electron energy = -728.406247739338 - Coulomb energy = 231.806896948141 - Exchange-Corr. energy = -30.916137488827 + Total DFT energy = -527.515488279629 + One electron energy = -728.406247737787 + Coulomb energy = 231.806896946896 + Exchange-Corr. energy = -30.916137488739 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000110475 - Total iterative time = 1.6s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.151189D+02 - MO Center= -1.2D-18, -4.4D-19, 7.8D-19, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.151189D+02 + MO Center= 1.3D-18, -2.8D-18, -3.7D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996206 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.117681D+01 - MO Center= -5.3D-17, 2.4D-17, -4.2D-17, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.117681D+01 + MO Center= 9.8D-17, 7.8D-17, 1.8D-16, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.047785 1 Ar s 1 -0.312086 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.723699D+00 - MO Center= 2.8D-17, 2.4D-18, 9.1D-18, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.723699D+00 + MO Center= -1.1D-16, -7.8D-17, -5.2D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.705332 1 Ar py 5 -0.622637 1 Ar px - 7 -0.328016 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-8.723699D+00 - MO Center= 6.8D-18, 2.4D-17, -1.8D-17, r^2= 5.0D-02 + 5 0.743467 1 Ar px 6 0.504133 1 Ar py + 7 0.431127 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.723699D+00 + MO Center= 4.5D-17, 3.3D-17, -1.0D-16, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.702682 1 Ar py 5 0.597442 1 Ar px - 7 0.376916 1 Ar pz - - Vector 5 Occ=2.000000D+00 E=-8.723699D+00 - MO Center= 1.1D-17, -2.3D-17, -7.3D-18, r^2= 5.0D-02 + 7 0.874774 1 Ar pz 5 -0.474560 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.723699D+00 + MO Center= -1.2D-18, 4.1D-17, -3.7D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.862035 1 Ar pz 5 -0.498147 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-9.748317D-01 - MO Center= 1.2D-16, -3.0D-16, 4.2D-16, r^2= 6.5D-01 + 6 0.858072 1 Ar py 5 -0.463479 1 Ar px + 7 -0.204118 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-9.748317D-01 + MO Center= 1.8D-17, 6.7D-17, -1.8D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.643789 1 Ar s 4 0.448643 1 Ar s 2 0.396069 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.299902D-01 - MO Center= -2.5D-17, 2.3D-16, -4.0D-17, r^2= 9.2D-01 + + Vector 7 Occ=1.000000D+00 E=-4.299902D-01 + MO Center= -7.2D-17, -4.6D-17, 2.5D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.816522 1 Ar py 12 0.326629 1 Ar py - 6 -0.317638 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-4.299902D-01 - MO Center= -1.9D-16, 1.2D-16, 3.4D-16, r^2= 9.2D-01 + 9 0.706739 1 Ar py 8 0.362683 1 Ar px + 12 0.282713 1 Ar py 6 -0.274931 1 Ar py + 10 -0.204058 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-4.299902D-01 + MO Center= -7.9D-17, 5.7D-17, 1.7D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.816877 1 Ar px 11 0.326771 1 Ar px - 5 -0.317776 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-4.299902D-01 - MO Center= -2.1D-16, -2.1D-17, -3.0D-16, r^2= 9.2D-01 + 10 0.780149 1 Ar pz 13 0.312079 1 Ar pz + 7 -0.303488 1 Ar pz 8 0.228938 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-4.299902D-01 + MO Center= 6.8D-17, -1.8D-16, 3.3D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.819288 1 Ar pz 13 0.327735 1 Ar pz - 7 -0.318714 1 Ar pz - + 8 0.699076 1 Ar px 9 -0.401951 1 Ar py + 11 0.279647 1 Ar px 5 -0.271950 1 Ar px + 12 -0.160790 1 Ar py 6 0.156364 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.429408D-01 - MO Center= -1.2D-16, 1.6D-15, 3.9D-17, r^2= 2.5D+00 + MO Center= -1.8D-17, 1.1D-16, -2.8D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.206137 1 Ar py 9 -1.052998 1 Ar py - 6 0.293867 1 Ar py - + 12 1.208593 1 Ar py 9 -1.055143 1 Ar py + 6 0.294466 1 Ar py + Vector 11 Occ=0.000000D+00 E= 4.429408D-01 - MO Center= -1.0D-17, -9.3D-18, 6.3D-16, r^2= 2.5D+00 + MO Center= -9.7D-17, 1.7D-18, -6.0D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.204897 1 Ar pz 10 -1.051915 1 Ar pz - 7 0.293565 1 Ar pz - + 13 1.200530 1 Ar pz 10 -1.048103 1 Ar pz + 7 0.292501 1 Ar pz 11 -0.170480 1 Ar px + Vector 12 Occ=0.000000D+00 E= 4.429408D-01 - MO Center= 4.3D-15, 4.6D-16, 4.6D-16, r^2= 2.5D+00 + MO Center= -2.7D-15, -3.1D-16, -3.8D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.198023 1 Ar px 8 -1.045914 1 Ar px - 5 0.291890 1 Ar px - + 11 1.196681 1 Ar px 8 -1.044742 1 Ar px + 5 0.291563 1 Ar px 13 0.172756 1 Ar pz + 10 -0.150822 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 5.431493D-01 - MO Center= -4.0D-15, -1.9D-15, -1.3D-15, r^2= 1.7D+00 + MO Center= 2.6D-15, -6.6D-17, 8.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.960070 1 Ar s 3 -1.321412 1 Ar s 14 -0.261358 1 Ar dxx 17 -0.261358 1 Ar dyy 19 -0.261358 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.201204D-01 - MO Center= -6.9D-17, 2.0D-16, -2.0D-16, r^2= 5.8D-01 + MO Center= 9.7D-19, -5.5D-17, 1.8D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -1.209167 1 Ar dxz 15 1.197503 1 Ar dxy - 18 -0.316033 1 Ar dyz - + 19 -0.897190 1 Ar dzz 17 0.829658 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 9.201204D-01 - MO Center= -7.1D-17, -1.8D-16, -2.6D-16, r^2= 5.8D-01 + MO Center= 7.2D-18, -4.2D-17, 7.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.247505 1 Ar dxy 16 1.167660 1 Ar dxz - 18 0.270735 1 Ar dyz - + 14 0.995636 1 Ar dxx 17 -0.555486 1 Ar dyy + 19 -0.440150 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 9.201204D-01 - MO Center= 1.3D-17, 8.1D-17, -1.4D-17, r^2= 5.8D-01 + MO Center= 3.4D-16, 7.8D-18, -1.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.947300 1 Ar dyy 14 -0.687572 1 Ar dxx - 18 -0.328757 1 Ar dyz 19 -0.259728 1 Ar dzz - + 16 1.712666 1 Ar dxz 15 0.214251 1 Ar dxy + Vector 17 Occ=0.000000D+00 E= 9.201204D-01 - MO Center= 4.4D-17, -6.8D-18, -8.3D-17, r^2= 5.8D-01 + MO Center= -4.6D-18, -2.3D-17, -4.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.862965 1 Ar dzz 14 -0.707701 1 Ar dxx - 18 0.648866 1 Ar dyz 16 -0.198662 1 Ar dxz - 17 -0.155265 1 Ar dyy - + 18 1.722253 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 9.201204D-01 - MO Center= -2.1D-17, 2.5D-17, -3.0D-16, r^2= 5.8D-01 + MO Center= -5.7D-17, 4.3D-16, -4.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.515822 1 Ar dyz 19 -0.432354 1 Ar dzz - 16 -0.355231 1 Ar dxz 17 0.274670 1 Ar dyy - 14 0.157685 1 Ar dxx - + 15 1.717567 1 Ar dxy 16 -0.209276 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.255175D+00 - MO Center= 8.6D-18, -8.2D-17, 2.1D-17, r^2= 6.5D-01 + MO Center= 6.2D-17, 2.8D-17, 3.4D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.831656 1 Ar s 14 -2.024264 1 Ar dxx 17 -2.024264 1 Ar dyy 19 -2.024264 1 Ar dzz 4 0.911093 1 Ar s 2 0.677785 1 Ar s 1 -0.197030 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.151189D+02 + MO Center= -1.2D-18, 3.1D-18, -1.1D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996206 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.117681D+01 + MO Center= -1.1D-17, 7.9D-17, 1.7D-16, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047785 1 Ar s 1 -0.312086 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.723699D+00 + MO Center= -2.8D-17, 6.7D-17, 1.2D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.947570 1 Ar py 5 0.242037 1 Ar px + 7 -0.190511 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.723699D+00 + MO Center= -2.4D-17, 1.5D-17, -3.7D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.841769 1 Ar px 7 0.521591 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.723699D+00 + MO Center= 7.1D-17, -3.8D-17, -1.2D-16, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.827293 1 Ar pz 5 -0.474981 1 Ar px + 6 0.287653 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-9.748317D-01 + MO Center= 1.2D-16, 2.5D-16, -1.5D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.643789 1 Ar s 4 0.448643 1 Ar s + 2 0.396069 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.299902D-01 + MO Center= 5.9D-17, -5.9D-18, -2.5D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.733640 1 Ar py 10 0.300455 1 Ar pz + 12 0.293474 1 Ar py 6 -0.285396 1 Ar py + 8 -0.210135 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-4.299902D-01 + MO Center= 9.6D-17, 5.0D-17, -7.5D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.782206 1 Ar px 11 0.312902 1 Ar px + 5 -0.304288 1 Ar px 9 0.242466 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-4.299902D-01 + MO Center= 1.1D-16, -1.7D-16, 3.6D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.761815 1 Ar pz 13 0.304745 1 Ar pz + 7 -0.296356 1 Ar pz 9 -0.275028 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.429408D-01 + MO Center= 1.1D-16, -6.7D-16, 7.1D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.192641 1 Ar py 9 -1.041216 1 Ar py + 6 0.290579 1 Ar py 13 -0.184367 1 Ar pz + 10 0.160958 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.429408D-01 + MO Center= -1.8D-15, -1.8D-16, -2.2D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.202355 1 Ar px 8 -1.049696 1 Ar px + 5 0.292946 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.429408D-01 + MO Center= 4.0D-16, -4.8D-16, -2.8D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.196015 1 Ar pz 10 -1.044161 1 Ar pz + 7 0.291401 1 Ar pz 12 0.174202 1 Ar py + 9 -0.152084 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.431493D-01 + MO Center= 1.6D-15, 1.1D-15, 2.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.960070 1 Ar s 3 -1.321412 1 Ar s + 14 -0.261358 1 Ar dxx 17 -0.261358 1 Ar dyy + 19 -0.261358 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.201204D-01 + MO Center= 6.9D-17, 3.7D-17, 2.6D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.969979 1 Ar dyy 14 -0.693559 1 Ar dxx + 19 -0.276420 1 Ar dzz + + Vector 15 Occ=0.000000D+00 E= 9.201204D-01 + MO Center= -8.5D-18, -1.5D-18, 5.3D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.641692 1 Ar dyz 16 0.500066 1 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 9.201204D-01 + MO Center= 1.5D-16, 2.2D-17, 1.5D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.950019 1 Ar dzz 14 -0.709298 1 Ar dxx + 17 -0.240721 1 Ar dyy 16 0.227828 1 Ar dxz + + Vector 17 Occ=0.000000D+00 E= 9.201204D-01 + MO Center= -6.9D-17, 1.3D-16, 5.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.607590 1 Ar dxy 16 0.570963 1 Ar dxz + 18 -0.289605 1 Ar dyz + + Vector 18 Occ=0.000000D+00 E= 9.201204D-01 + MO Center= -1.7D-16, -4.0D-17, 4.0D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.539767 1 Ar dxz 15 -0.633335 1 Ar dxy + 18 -0.447262 1 Ar dyz + + Vector 19 Occ=0.000000D+00 E= 4.255175D+00 + MO Center= 4.0D-17, 9.9D-18, 7.6D-18, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.831656 1 Ar s 14 -2.024264 1 Ar dxx + 17 -2.024264 1 Ar dyy 19 -2.024264 1 Ar dzz + 4 0.911093 1 Ar s 2 0.677785 1 Ar s + 1 -0.197030 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.7s wall: 1.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 8 9 7 10 + overlap 1.000 1.000 0.801 0.942 0.745 1.000 0.690 0.883 0.724 0.986 + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 16 14 18 15 17 19 + overlap 0.984 0.997 1.000 0.730 0.738 0.812 0.915 0.885 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.24E-4 2.25E-4 4.50E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.47E-2 2.60E-2 2.53E-2 2.53E-2 2.54E-2 2.54E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.18 0.19 0.19 0.19 0.19 0.19 3.81E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 2.50E-2 2.97E-2 3.20E-2 2.68E-2 2.81E-2 2.97E-2 5.39E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 3.30E-2 3.85E-2 4.20E-2 3.50E-2 3.88E-2 4.21E-2 7.66E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.30E-2 1.60E-2 1.80E-2 1.70E-2 1.77E-2 1.84E-2 3.34E-4 0.0 0.0 0.0 +dft:excf 40 47 55 6.40E-2 6.80E-2 7.00E-2 6.55E-2 6.85E-2 7.14E-2 1.30E-3 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 7.21E-4 7.23E-4 7.24E-4 6.58E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.97E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.66E-4 9.68E-4 9.69E-4 9.69E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 3.38E-3 3.38E-3 3.38E-3 6.77E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.18 0.19 0.19 0.19 0.19 0.19 3.83E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 2.50E-4 1.00E-3 2.12E-3 2.19E-3 2.21E-3 2.91E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 7.25E-3 9.00E-3 9.33E-3 9.37E-3 9.38E-3 9.38E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.22 0.23 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 +dft:total 1 1 1 0.23 0.23 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.2s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.269288 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F T 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F T T F 0.000000 1.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 T T F F F 1.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -21969,12 +35611,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.269 + Becke 1997-3 Exchange Functional 1.000 + Becke 1997-3 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -21986,7 +35630,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -22001,7 +35645,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -22010,18 +35654,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.26928800 Hartree-Fock Exchange - 1.00000000 B97-3 (TW Keal, DJ Tozer, J.Chem.Phys. 123, 121103 (2005) doi:10.1063/1.2061227) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -22030,198 +35668,470 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 13.0 + Time prior to 1st pass: 13.0 - Time after variat. SCF: 93.6 - Time prior to 1st pass: 93.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4029779312 -5.27D+02 4.55D-03 8.65D-02 94.0 - d= 0,ls=0.0,diis 2 -527.4045229658 -1.55D-03 1.67D-03 3.62D-04 94.3 - d= 0,ls=0.0,diis 3 -527.4045567130 -3.37D-05 6.44D-04 1.63D-04 94.6 - d= 0,ls=0.0,diis 4 -527.4045768414 -2.01D-05 1.13D-05 4.89D-08 94.9 - d= 0,ls=0.0,diis 5 -527.4045768475 -6.08D-09 4.76D-07 7.31D-11 95.3 + d= 0,ls=0.0,diis 1 -527.4029779215 -5.27D+02 2.27D-03 2.16D-02 13.1 + 2.27D-03 2.16D-02 + d= 0,ls=0.0,diis 2 -527.4045229562 -1.55D-03 8.37D-04 9.05D-05 13.1 + 8.37D-04 9.05D-05 + d= 0,ls=0.0,diis 3 -527.4045567126 -3.38D-05 3.22D-04 4.08D-05 13.2 + 3.22D-04 4.08D-05 + d= 0,ls=0.0,diis 4 -527.4045768410 -2.01D-05 5.63D-06 1.22D-08 13.2 + 5.63D-06 1.22D-08 + d= 0,ls=0.0,diis 5 -527.4045768471 -6.08D-09 2.38D-07 1.83D-11 13.3 + 2.38D-07 1.83D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.404576847467 - One electron energy = -728.184440295067 - Coulomb energy = 231.566672962547 - Exchange-Corr. energy = -30.786809514947 + Total DFT energy = -527.404576847083 + One electron energy = -728.184440292657 + Coulomb energy = 231.566672960375 + Exchange-Corr. energy = -30.786809514801 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000114163 - Total iterative time = 1.6s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.153710D+02 - MO Center= 3.8D-19, -1.9D-18, 1.1D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.153710D+02 + MO Center= 1.6D-18, -2.5D-18, -1.6D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996264 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.124878D+01 - MO Center= -5.1D-17, 1.9D-17, -8.1D-17, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.124878D+01 + MO Center= 2.2D-17, -7.3D-17, -1.0D-16, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.047570 1 Ar s 1 -0.311920 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.764987D+00 - MO Center= 2.8D-17, 4.3D-18, 1.0D-19, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.764987D+00 + MO Center= 1.4D-17, 1.7D-17, 5.5D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.902322 1 Ar px 6 -0.303738 1 Ar py - 7 -0.292710 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-8.764987D+00 - MO Center= 1.8D-17, -3.4D-17, 5.8D-17, r^2= 5.0D-02 + 7 0.965873 1 Ar pz 6 -0.219027 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.764987D+00 + MO Center= 9.6D-18, 4.5D-17, -4.7D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.811534 1 Ar pz 6 -0.573228 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-8.764987D+00 - MO Center= 1.2D-17, 6.6D-17, 2.6D-17, r^2= 5.0D-02 + 6 0.749165 1 Ar py 5 0.648951 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.764987D+00 + MO Center= -4.8D-17, 5.7D-17, 1.7D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.755826 1 Ar py 7 0.497849 1 Ar pz - 5 0.415925 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-9.990310D-01 - MO Center= 1.3D-17, 2.0D-17, -8.3D-17, r^2= 6.5D-01 + 5 0.748162 1 Ar px 6 -0.618788 1 Ar py + 7 -0.222429 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-9.990310D-01 + MO Center= -2.5D-16, 8.8D-17, 1.1D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.642443 1 Ar s 4 0.451107 1 Ar s 2 0.396262 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.433714D-01 - MO Center= -7.7D-17, -3.1D-17, 1.1D-16, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-4.433714D-01 + MO Center= 2.1D-16, -3.1D-16, 1.3D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.806879 1 Ar px 11 0.330042 1 Ar px - 5 -0.314964 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-4.433714D-01 - MO Center= 2.5D-17, 4.7D-18, -3.8D-17, r^2= 9.3D-01 + 10 0.533801 1 Ar pz 8 -0.437693 1 Ar px + 9 -0.433985 1 Ar py 13 0.218344 1 Ar pz + 7 -0.208369 1 Ar pz 11 -0.179032 1 Ar px + 12 -0.177515 1 Ar py 5 0.170853 1 Ar px + 6 0.169406 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-4.433714D-01 + MO Center= 5.3D-17, 1.2D-16, 1.8D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.688707 1 Ar pz 9 0.428896 1 Ar py - 13 0.281706 1 Ar pz 7 -0.268836 1 Ar pz - 12 0.175434 1 Ar py 6 -0.167419 1 Ar py - - Vector 9 Occ=2.000000D+00 E=-4.433714D-01 - MO Center= 3.2D-17, -1.3D-16, 1.5D-17, r^2= 9.3D-01 + 10 0.595828 1 Ar pz 8 0.513419 1 Ar px + 13 0.243715 1 Ar pz 7 -0.232581 1 Ar pz + 9 0.215063 1 Ar py 11 0.210007 1 Ar px + 5 -0.200413 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-4.433714D-01 + MO Center= 3.5D-17, -6.7D-17, -2.4D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.692837 1 Ar py 10 -0.421455 1 Ar pz - 12 0.283395 1 Ar py 6 -0.270448 1 Ar py - 13 -0.172390 1 Ar pz 7 0.164514 1 Ar pz - + 9 0.655947 1 Ar py 8 -0.457917 1 Ar px + 12 0.268306 1 Ar py 6 -0.256048 1 Ar py + 11 -0.187304 1 Ar px 5 0.178747 1 Ar px + 10 0.157820 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 4.478264D-01 - MO Center= 3.9D-15, 3.2D-15, -1.9D-15, r^2= 2.5D+00 + MO Center= -3.2D-16, 3.5D-17, 5.8D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.884772 1 Ar px 8 -0.776059 1 Ar px - 12 0.726965 1 Ar py 9 -0.637641 1 Ar py - 13 -0.395762 1 Ar pz 10 0.347134 1 Ar pz - 5 0.217227 1 Ar px 6 0.178483 1 Ar py - + 13 1.172158 1 Ar pz 10 -1.028133 1 Ar pz + 11 -0.290103 1 Ar px 7 0.287785 1 Ar pz + 8 0.254458 1 Ar px + Vector 11 Occ=0.000000D+00 E= 4.478264D-01 - MO Center= 1.2D-16, -1.9D-16, 1.0D-16, r^2= 2.5D+00 + MO Center= -4.1D-16, -1.3D-19, 1.3D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.837379 1 Ar pz 11 0.748249 1 Ar px - 10 -0.734488 1 Ar pz 8 -0.656310 1 Ar px - 12 -0.454805 1 Ar py 9 0.398923 1 Ar py - 7 0.205591 1 Ar pz 5 0.183708 1 Ar px - + 11 1.169655 1 Ar px 8 -1.025937 1 Ar px + 13 0.298289 1 Ar pz 5 0.287171 1 Ar px + 10 -0.261638 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 4.478264D-01 - MO Center= -2.1D-16, 4.7D-16, 4.0D-16, r^2= 2.5D+00 + MO Center= -2.4D-16, 2.1D-15, 1.0D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.855921 1 Ar py 13 0.781087 1 Ar pz - 9 -0.750753 1 Ar py 10 -0.685113 1 Ar pz - 11 -0.353877 1 Ar px 8 0.310395 1 Ar px - 6 0.210144 1 Ar py 7 0.191771 1 Ar pz - + 12 1.203020 1 Ar py 9 -1.055203 1 Ar py + 6 0.295363 1 Ar py + Vector 13 Occ=0.000000D+00 E= 5.510306D-01 - MO Center= -3.8D-15, -3.5D-15, 1.2D-15, r^2= 1.7D+00 + MO Center= 4.6D-16, -2.0D-15, -6.8D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.960923 1 Ar s 3 -1.316283 1 Ar s 14 -0.264492 1 Ar dxx 17 -0.264492 1 Ar dyy 19 -0.264492 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.393690D-01 - MO Center= 8.0D-17, 1.1D-16, 2.2D-16, r^2= 5.8D-01 + MO Center= 1.6D-17, 3.3D-17, 4.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.543444 1 Ar dxz 15 0.750273 1 Ar dxy - + 19 0.986849 1 Ar dzz 17 -0.630962 1 Ar dyy + 14 -0.355888 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 9.393690D-01 - MO Center= 3.7D-17, -1.3D-16, 4.3D-17, r^2= 5.8D-01 + MO Center= 5.2D-16, -3.6D-16, 3.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.558421 1 Ar dxy 16 -0.738314 1 Ar dxz - + 14 0.933845 1 Ar dxx 17 -0.775228 1 Ar dyy + 19 -0.158617 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 9.393690D-01 - MO Center= -1.4D-16, -9.8D-17, 5.0D-17, r^2= 5.8D-01 + MO Center= -9.3D-17, 6.1D-17, -5.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.225227 1 Ar dyz 17 0.697099 1 Ar dyy - 14 -0.444339 1 Ar dxx 19 -0.252760 1 Ar dzz - + 15 1.545939 1 Ar dxy 18 0.750173 1 Ar dyz + 16 0.212158 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 9.393690D-01 - MO Center= 1.5D-16, -7.0D-17, 7.6D-17, r^2= 5.8D-01 + MO Center= 7.7D-17, 3.1D-17, 2.6D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.069773 1 Ar dyz 14 0.762568 1 Ar dxx - 17 -0.531869 1 Ar dyy 19 -0.230699 1 Ar dzz - + 16 1.419586 1 Ar dxz 18 0.801818 1 Ar dyz + 15 -0.584427 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 9.393690D-01 - MO Center= 2.4D-18, -4.8D-17, 1.7D-17, r^2= 5.8D-01 + MO Center= -9.9D-17, 7.2D-17, -2.3D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.929034 1 Ar dzz 18 0.594543 1 Ar dyz - 17 -0.478152 1 Ar dyy 14 -0.450882 1 Ar dxx - 16 -0.228064 1 Ar dxz - + 18 1.338564 1 Ar dyz 16 -0.968404 1 Ar dxz + 15 -0.516467 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.270877D+00 - MO Center= -1.8D-17, 5.0D-17, -1.5D-17, r^2= 6.5D-01 + MO Center= -3.5D-17, -2.8D-17, -5.0D-18, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.833656 1 Ar s 14 -2.023863 1 Ar dxx 17 -2.023863 1 Ar dyy 19 -2.023863 1 Ar dzz 4 0.908036 1 Ar s 2 0.678008 1 Ar s 1 -0.197138 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.153710D+02 + MO Center= -1.4D-18, 1.1D-18, 9.1D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996264 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.124878D+01 + MO Center= -6.3D-17, -3.2D-17, -3.5D-17, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047570 1 Ar s 1 -0.311920 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.764987D+00 + MO Center= 5.1D-17, -7.8D-18, 3.3D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.872913 1 Ar px 6 0.368387 1 Ar py + 7 0.307300 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.764987D+00 + MO Center= -2.1D-18, -1.3D-17, 2.4D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.617947 1 Ar py 7 0.617696 1 Ar pz + 5 -0.478240 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.764987D+00 + MO Center= -8.8D-18, -2.1D-17, -1.3D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.718428 1 Ar pz 6 0.688877 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-9.990310D-01 + MO Center= -1.9D-16, 3.5D-17, 2.1D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.642443 1 Ar s 4 0.451107 1 Ar s + 2 0.396262 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.433714D-01 + MO Center= 1.0D-16, 6.2D-17, 1.4D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.708866 1 Ar px 10 0.396020 1 Ar pz + 11 0.289951 1 Ar px 5 -0.276705 1 Ar px + 13 0.161986 1 Ar pz 7 -0.154586 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-4.433714D-01 + MO Center= 9.8D-17, 2.2D-16, -1.5D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.690419 1 Ar pz 8 -0.360357 1 Ar px + 13 0.282406 1 Ar pz 7 -0.269504 1 Ar pz + 9 -0.241507 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-4.433714D-01 + MO Center= -1.7D-17, -2.1D-16, -6.1D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.775240 1 Ar py 12 0.317101 1 Ar py + 6 -0.302614 1 Ar py 8 -0.180314 1 Ar px + 10 0.177063 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 4.478264D-01 + MO Center= -2.0D-16, 5.6D-16, 1.6D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.127014 1 Ar pz 10 -0.988536 1 Ar pz + 12 0.413932 1 Ar py 9 -0.363071 1 Ar py + 7 0.276702 1 Ar pz 11 -0.162561 1 Ar px + + Vector 11 Occ=0.000000D+00 E= 4.478264D-01 + MO Center= -2.3D-16, 2.8D-15, -1.1D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.127555 1 Ar py 9 -0.989010 1 Ar py + 13 -0.429808 1 Ar pz 10 0.376996 1 Ar pz + 6 0.276834 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 4.478264D-01 + MO Center= -7.2D-16, -2.6D-16, -8.5D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.195696 1 Ar px 8 -1.048778 1 Ar px + 5 0.293564 1 Ar px 12 0.158770 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.510306D-01 + MO Center= 1.4D-15, -3.2D-15, -6.0D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.960923 1 Ar s 3 -1.316283 1 Ar s + 14 -0.264492 1 Ar dxx 17 -0.264492 1 Ar dyy + 19 -0.264492 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.393690D-01 + MO Center= 1.3D-17, -1.9D-18, 2.8D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.913340 1 Ar dzz 17 -0.808518 1 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 9.393690D-01 + MO Center= -1.0D-16, -9.4D-17, 1.4D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.987552 1 Ar dxx 17 -0.581200 1 Ar dyy + 19 -0.406352 1 Ar dzz 15 0.154189 1 Ar dxy + + Vector 16 Occ=0.000000D+00 E= 9.393690D-01 + MO Center= -5.3D-17, 1.6D-16, -5.7D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.700184 1 Ar dxy 18 -0.254745 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 9.393690D-01 + MO Center= 2.0D-17, -2.9D-17, 1.1D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.676922 1 Ar dyz 16 -0.369075 1 Ar dxz + 15 0.227085 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 9.393690D-01 + MO Center= 8.8D-17, 4.9D-18, -2.1D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.683351 1 Ar dxz 18 0.345353 1 Ar dyz + 15 0.179554 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.270877D+00 + MO Center= -3.9D-17, -3.8D-18, 5.4D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.833656 1 Ar s 14 -2.023863 1 Ar dxx + 17 -2.023863 1 Ar dyy 19 -2.023863 1 Ar dzz + 4 0.908036 1 Ar s 2 0.678008 1 Ar s + 1 -0.197138 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.7s wall: 1.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 7 9 10 + overlap 1.000 1.000 0.856 0.880 0.885 1.000 0.949 0.926 0.931 0.904 + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 14 15 16 18 17 19 + overlap 0.987 0.913 1.000 0.966 0.958 0.802 0.854 0.828 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.26E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.50E-2 2.50E-2 2.54E-2 2.54E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.21 0.22 0.22 0.22 0.22 0.22 4.41E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 2.50E-2 2.75E-2 3.00E-2 2.78E-2 2.82E-2 2.85E-2 4.75E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 3.70E-2 3.87E-2 4.20E-2 3.60E-2 3.80E-2 3.94E-2 6.57E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.70E-2 1.77E-2 1.90E-2 1.68E-2 1.74E-2 1.84E-2 3.07E-4 0.0 0.0 0.0 +dft:excf 35 47 60 9.60E-2 9.90E-2 0.10 9.63E-2 0.10 0.11 1.76E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.13E-4 7.18E-4 7.21E-4 6.55E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.89E-5 4.10E-5 4.51E-5 9.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.75E-3 2.00E-3 9.76E-4 9.77E-4 9.78E-4 9.78E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 3.38E-3 3.38E-3 3.38E-3 6.76E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.21 0.22 0.22 0.22 0.22 0.22 4.42E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 2.14E-3 2.20E-3 2.23E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 7.75E-3 1.00E-2 9.58E-3 9.61E-3 9.63E-3 9.63E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.25 0.26 0.26 0.26 0.26 0.26 0.26 0.0 0.0 0.0 +dft:total 1 1 1 0.26 0.27 0.27 0.27 0.27 0.27 0.27 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F T 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F T T F 0.000000 1.000000 + 40 F F F F F 0.000000 0.000000 + 41 T T F F F 1.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -22239,12 +36149,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.000 + Becke 1997-D Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -22256,7 +36167,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -22271,7 +36182,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -22280,17 +36191,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 B97-D (S Grimme, J.Comp.Chem. 27, 1787 (2006) doi:10.1002/jcc.20495) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -22299,189 +36205,467 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 13.3 + Time prior to 1st pass: 13.3 - Time after variat. SCF: 95.4 - Time prior to 1st pass: 95.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.5164873452 -5.28D+02 9.27D-03 1.56D-01 95.7 - d= 0,ls=0.0,diis 2 -527.5188249511 -2.34D-03 6.87D-03 4.99D-03 96.0 - d= 0,ls=0.0,diis 3 -527.5191171068 -2.92D-04 2.95D-03 3.36D-03 96.3 - d= 0,ls=0.0,diis 4 -527.5195371461 -4.20D-04 5.18D-05 9.22D-07 96.6 - d= 0,ls=0.0,diis 5 -527.5195372757 -1.30D-07 3.53D-07 4.50D-11 96.9 + d= 0,ls=0.0,diis 1 -527.5164873333 -5.28D+02 4.63D-03 3.89D-02 13.3 + 4.63D-03 3.89D-02 + d= 0,ls=0.0,diis 2 -527.5188249392 -2.34D-03 3.43D-03 1.25D-03 13.4 + 3.43D-03 1.25D-03 + d= 0,ls=0.0,diis 3 -527.5191171064 -2.92D-04 1.48D-03 8.39D-04 13.4 + 1.48D-03 8.39D-04 + d= 0,ls=0.0,diis 4 -527.5195371456 -4.20D-04 2.59D-05 2.31D-07 13.4 + 2.59D-05 2.31D-07 + d= 0,ls=0.0,diis 5 -527.5195372753 -1.30D-07 1.76D-07 1.12D-11 13.5 + 1.76D-07 1.12D-11 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -527.519537275692 - One electron energy = -728.485119052227 - Coulomb energy = 231.888851019068 - Exchange-Corr. energy = -30.923269242534 + Total DFT energy = -527.519537275265 + One electron energy = -728.485119049744 + Coulomb energy = 231.888851016812 + Exchange-Corr. energy = -30.923269242334 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000109380 - Total iterative time = 1.5s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.141732D+02 - MO Center= -2.2D-19, 5.3D-19, 1.3D-19, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.141732D+02 + MO Center= -3.2D-18, 9.9D-19, -3.1D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996091 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.088466D+01 - MO Center= -3.1D-17, -6.2D-17, -1.9D-17, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.088466D+01 + MO Center= -1.1D-17, 5.8D-17, 1.2D-16, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.046430 1 Ar s 1 -0.311793 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.519455D+00 - MO Center= 1.6D-17, 2.5D-17, 2.1D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.519455D+00 + MO Center= 6.1D-17, 1.5D-17, 1.2D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.669543 1 Ar py 5 0.657757 1 Ar px - 7 0.333821 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-8.519455D+00 - MO Center= 1.3D-17, 4.4D-18, -2.7D-17, r^2= 5.0D-02 + 5 0.791491 1 Ar px 6 -0.597303 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.519455D+00 + MO Center= -4.2D-17, 9.8D-18, -6.8D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.933741 1 Ar pz 5 -0.304801 1 Ar px - 6 -0.166109 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-8.519455D+00 - MO Center= -1.8D-17, -6.2D-20, 4.4D-18, r^2= 5.0D-02 + 7 0.768489 1 Ar pz 6 0.457869 1 Ar py + 5 0.438347 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.519455D+00 + MO Center= 5.8D-18, 2.1D-17, -4.0D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.718671 1 Ar py 5 0.683242 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-8.841161D-01 - MO Center= -5.7D-17, -9.8D-17, -7.8D-17, r^2= 6.5D-01 + 6 0.652650 1 Ar py 7 -0.626622 1 Ar pz + 5 0.416846 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-8.841161D-01 + MO Center= -9.6D-17, -9.7D-17, 5.4D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.655796 1 Ar s 4 0.447224 1 Ar s 2 0.399142 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-3.780004D-01 - MO Center= -1.3D-16, -8.6D-17, -7.4D-17, r^2= 9.2D-01 + + Vector 7 Occ=1.000000D+00 E=-3.780004D-01 + MO Center= 4.1D-17, -5.4D-17, 3.4D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.816497 1 Ar py 12 0.324432 1 Ar py - 6 -0.317840 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-3.780004D-01 - MO Center= -1.3D-17, 3.0D-17, 5.3D-17, r^2= 9.2D-01 + 8 0.665038 1 Ar px 9 0.413409 1 Ar py + 11 0.264250 1 Ar px 5 -0.258881 1 Ar px + 10 0.248611 1 Ar pz 12 0.164267 1 Ar py + 6 -0.160929 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.780004D-01 + MO Center= -1.7D-16, -1.0D-16, 2.5D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.733331 1 Ar px 10 -0.367455 1 Ar pz - 11 0.291386 1 Ar px 5 -0.285466 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-3.780004D-01 - MO Center= -1.7D-16, -1.4D-16, -1.3D-16, r^2= 9.2D-01 + 9 0.615373 1 Ar py 8 -0.479119 1 Ar px + 10 0.258361 1 Ar pz 12 0.244516 1 Ar py + 6 -0.239548 1 Ar py 11 -0.190376 1 Ar px + 5 0.186508 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-3.780004D-01 + MO Center= -8.2D-17, -7.5D-18, -1.8D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.733173 1 Ar pz 8 0.362378 1 Ar px - 13 0.291324 1 Ar pz 7 -0.285404 1 Ar pz - + 10 0.739210 1 Ar pz 9 -0.354117 1 Ar py + 13 0.293723 1 Ar pz 7 -0.287755 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 4.012647D-01 - MO Center= 9.1D-16, 9.7D-17, -1.2D-16, r^2= 2.5D+00 + MO Center= 1.7D-16, -2.1D-15, -1.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.202490 1 Ar px 8 -1.048336 1 Ar px - 5 0.292717 1 Ar px 12 0.151181 1 Ar py - + 12 1.208423 1 Ar py 9 -1.053509 1 Ar py + 6 0.294162 1 Ar py + Vector 11 Occ=0.000000D+00 E= 4.012647D-01 - MO Center= -5.3D-16, 3.8D-15, -8.2D-17, r^2= 2.5D+00 + MO Center= -6.8D-16, -1.5D-16, -4.8D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.203962 1 Ar py 9 -1.049619 1 Ar py - 6 0.293076 1 Ar py 11 -0.151726 1 Ar px - + 11 1.201301 1 Ar px 8 -1.047300 1 Ar px + 5 0.292428 1 Ar px 13 0.160575 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 4.012647D-01 - MO Center= 2.3D-16, 1.6D-16, 4.9D-15, r^2= 2.5D+00 + MO Center= -7.2D-17, -7.6D-17, 5.9D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.211936 1 Ar pz 10 -1.056571 1 Ar pz - 7 0.295017 1 Ar pz - + 13 1.199888 1 Ar pz 10 -1.046068 1 Ar pz + 7 0.292084 1 Ar pz 11 -0.155693 1 Ar px + Vector 13 Occ=0.000000D+00 E= 4.970214D-01 - MO Center= -7.9D-16, -3.8D-15, -4.6D-15, r^2= 1.7D+00 + MO Center= 6.2D-16, 2.2D-15, -2.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.956669 1 Ar s 3 -1.337950 1 Ar s 14 -0.251950 1 Ar dxx 17 -0.251950 1 Ar dyy 19 -0.251950 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.551967D-01 - MO Center= 6.5D-17, -4.7D-17, 1.5D-16, r^2= 5.8D-01 + MO Center= -2.8D-17, -2.4D-17, -6.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.659948 1 Ar dxz 15 -0.490752 1 Ar dxy - + 19 0.996659 1 Ar dzz 17 -0.511570 1 Ar dyy + 14 -0.485089 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 8.551967D-01 - MO Center= 2.2D-16, 7.3D-17, -1.1D-17, r^2= 5.8D-01 + MO Center= -7.3D-17, -1.4D-17, 2.2D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.638760 1 Ar dxy 16 0.482326 1 Ar dxz - 18 -0.279898 1 Ar dyz - + 14 0.866291 1 Ar dxx 17 -0.856689 1 Ar dyy + 16 -0.173228 1 Ar dxz + Vector 16 Occ=0.000000D+00 E= 8.551967D-01 - MO Center= 2.0D-18, -2.1D-16, 6.7D-17, r^2= 5.8D-01 + MO Center= 9.8D-17, -8.0D-19, 3.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.704092 1 Ar dyz 15 0.262346 1 Ar dxy - + 16 1.446539 1 Ar dxz 18 -0.827055 1 Ar dyz + 15 0.444365 1 Ar dxy + Vector 17 Occ=0.000000D+00 E= 8.551967D-01 - MO Center= -2.7D-17, -1.2D-16, -7.9D-17, r^2= 5.8D-01 + MO Center= -6.6D-18, 2.9D-17, -5.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.942330 1 Ar dzz 17 -0.752747 1 Ar dyy - 14 -0.189583 1 Ar dxx - + 18 1.446465 1 Ar dyz 16 0.903917 1 Ar dxz + 15 -0.281449 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 8.551967D-01 - MO Center= -1.3D-16, 1.4D-16, -6.3D-18, r^2= 5.8D-01 + MO Center= -1.3D-16, 2.7D-16, -5.6D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.980903 1 Ar dxx 17 -0.653189 1 Ar dyy - 19 -0.327714 1 Ar dzz - + 15 1.648336 1 Ar dxy 18 0.466832 1 Ar dyz + 16 -0.228448 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.143543D+00 - MO Center= 2.5D-17, -4.1D-17, -7.7D-17, r^2= 6.5D-01 + MO Center= -2.8D-17, -4.7D-18, -1.6D-18, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.823914 1 Ar s 14 -2.025484 1 Ar dxx 17 -2.025484 1 Ar dyy 19 -2.025484 1 Ar dzz 4 0.919065 1 Ar s 2 0.678062 1 Ar s 1 -0.196974 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.141732D+02 + MO Center= 2.9D-18, 7.6D-20, 1.5D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996091 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.088466D+01 + MO Center= -8.7D-18, -6.8D-17, 1.1D-16, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046430 1 Ar s 1 -0.311793 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.519455D+00 + MO Center= -1.9D-17, -7.9D-18, 3.0D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.784947 1 Ar px 7 0.456984 1 Ar pz + 6 0.409134 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.519455D+00 + MO Center= 3.2D-17, 7.5D-17, -1.2D-16, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.754820 1 Ar pz 6 -0.641543 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.519455D+00 + MO Center= -1.4D-18, -3.8D-19, 2.9D-18, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.642961 1 Ar py 5 0.604308 1 Ar px + 7 -0.462364 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-8.841161D-01 + MO Center= -1.0D-16, -1.2D-16, 3.3D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.655796 1 Ar s 4 0.447224 1 Ar s + 2 0.399142 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-3.780004D-01 + MO Center= -1.1D-16, 9.1D-17, -6.3D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.703908 1 Ar py 8 -0.356855 1 Ar px + 12 0.279695 1 Ar py 6 -0.274012 1 Ar py + 10 -0.228382 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-3.780004D-01 + MO Center= 4.0D-17, 9.2D-17, -5.1D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.603515 1 Ar pz 8 0.551153 1 Ar px + 13 -0.239805 1 Ar pz 7 0.234932 1 Ar pz + 11 0.218999 1 Ar px 5 -0.214549 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-3.780004D-01 + MO Center= -1.0D-16, -3.4D-17, -7.2D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.508528 1 Ar pz 8 0.493837 1 Ar px + 9 0.415348 1 Ar py 13 0.202062 1 Ar pz + 7 -0.197956 1 Ar pz 11 0.196225 1 Ar px + 5 -0.192237 1 Ar px 12 0.165037 1 Ar py + 6 -0.161684 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.012647D-01 + MO Center= -1.4D-17, 2.5D-16, 1.1D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.184799 1 Ar pz 10 -1.032913 1 Ar pz + 7 0.288411 1 Ar pz 12 0.258225 1 Ar py + 9 -0.225122 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 4.012647D-01 + MO Center= 1.2D-15, -5.9D-18, 2.2D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.212430 1 Ar px 8 -1.057002 1 Ar px + 5 0.295137 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.012647D-01 + MO Center= -3.2D-17, -2.0D-15, 4.3D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.185665 1 Ar py 9 -1.033668 1 Ar py + 6 0.288622 1 Ar py 13 -0.257588 1 Ar pz + 10 0.224566 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 4.970214D-01 + MO Center= -1.3D-15, 1.9D-15, -1.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.956669 1 Ar s 3 -1.337950 1 Ar s + 14 -0.251950 1 Ar dxx 17 -0.251950 1 Ar dyy + 19 -0.251950 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.551967D-01 + MO Center= -7.7D-18, 4.7D-17, -3.2D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.911735 1 Ar dyy 19 -0.809727 1 Ar dzz + + Vector 15 Occ=0.000000D+00 E= 8.551967D-01 + MO Center= 1.2D-16, 4.3D-17, -6.0D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.989118 1 Ar dxx 19 -0.582432 1 Ar dzz + 17 -0.406687 1 Ar dyy 16 0.170310 1 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.551967D-01 + MO Center= -2.2D-16, 7.8D-17, 1.6D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.635037 1 Ar dxz 18 -0.545617 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.551967D-01 + MO Center= -1.4D-16, -6.1D-17, 2.1D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.713951 1 Ar dxy 18 -0.209059 1 Ar dyz + + Vector 18 Occ=0.000000D+00 E= 8.551967D-01 + MO Center= 4.2D-17, 1.4D-16, 9.9D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.630412 1 Ar dyz 16 0.536600 1 Ar dxz + 15 0.228647 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.143543D+00 + MO Center= 4.1D-17, -1.9D-17, 1.4D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.823914 1 Ar s 14 -2.025484 1 Ar dxx + 17 -2.025484 1 Ar dyy 19 -2.025484 1 Ar dzz + 4 0.919065 1 Ar s 2 0.678062 1 Ar s + 1 -0.196974 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.6s wall: 1.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 7 8 12 + overlap 1.000 1.000 0.914 0.889 0.943 1.000 0.928 0.808 0.751 0.957 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 10 13 14 15 16 18 17 19 + overlap 0.994 0.954 1.000 0.817 0.797 0.934 0.926 0.915 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.35E-4 2.37E-4 2.38E-4 4.75E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.42E-2 2.60E-2 2.54E-2 2.54E-2 2.54E-2 2.54E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.18 0.19 0.19 0.19 0.19 0.19 3.78E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 2.40E-2 2.85E-2 3.20E-2 2.65E-2 2.81E-2 2.95E-2 5.36E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 3.50E-2 3.92E-2 4.30E-2 3.75E-2 3.88E-2 4.10E-2 7.46E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.60E-2 1.87E-2 2.20E-2 1.71E-2 1.77E-2 1.82E-2 3.30E-4 0.0 0.0 0.0 +dft:excf 40 47 55 6.20E-2 6.77E-2 7.10E-2 6.60E-2 6.85E-2 7.08E-2 1.29E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.05E-4 7.08E-4 7.10E-4 6.46E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.77E-5 3.84E-5 3.96E-5 7.92E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 9.75E-4 9.78E-4 9.79E-4 9.79E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 4.25E-3 5.00E-3 3.39E-3 3.40E-3 3.40E-3 6.79E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.18 0.19 0.19 0.19 0.19 0.19 3.79E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 5.00E-4 1.00E-3 2.13E-3 2.20E-3 2.22E-3 2.92E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 7.00E-3 9.00E-3 9.52E-3 9.52E-3 9.52E-3 9.52E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.22 0.22 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 +dft:total 1 1 1 0.22 0.23 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.88D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F T 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F T T F 0.000000 1.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 T T F F F 1.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -22499,12 +36683,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.000 + Becke 1997GGA-1 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -22516,7 +36701,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -22531,7 +36716,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -22540,17 +36725,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 B97-GGA1 (AJ Cohen, NC Handy, Chem.Phys.Lett. 316, 160 (2000) doi:10.1016/S0009-2614(99)01273-7) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -22559,188 +36739,471 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 13.5 + Time prior to 1st pass: 13.5 - Time after variat. SCF: 97.0 - Time prior to 1st pass: 97.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.5986693222 -5.28D+02 1.19D-02 1.39D-01 97.3 - d= 0,ls=0.0,diis 2 -527.6009289728 -2.26D-03 8.57D-03 9.08D-03 97.6 - d= 0,ls=0.0,diis 3 -527.6016701959 -7.41D-04 3.30D-03 4.14D-03 97.9 - d= 0,ls=0.0,diis 4 -527.6021782421 -5.08D-04 4.63D-05 7.24D-07 98.2 - d= 0,ls=0.0,diis 5 -527.6021783428 -1.01D-07 3.91D-07 5.30D-11 98.5 + d= 0,ls=0.0,diis 1 -527.5986693091 -5.28D+02 5.97D-03 3.47D-02 13.6 + 5.97D-03 3.47D-02 + d= 0,ls=0.0,diis 2 -527.6009289598 -2.26D-03 4.28D-03 2.27D-03 13.6 + 4.28D-03 2.27D-03 + d= 0,ls=0.0,diis 3 -527.6016701956 -7.41D-04 1.65D-03 1.03D-03 13.6 + 1.65D-03 1.03D-03 + d= 0,ls=0.0,diis 4 -527.6021782417 -5.08D-04 2.32D-05 1.81D-07 13.7 + 2.32D-05 1.81D-07 + d= 0,ls=0.0,diis 5 -527.6021783424 -1.01D-07 1.96D-07 1.32D-11 13.7 + 1.96D-07 1.32D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.602178342781 - One electron energy = -728.712259064397 - Coulomb energy = 232.136934139461 - Exchange-Corr. energy = -31.026853417845 + Total DFT energy = -527.602178342356 + One electron energy = -728.712259061463 + Coulomb energy = 232.136934136713 + Exchange-Corr. energy = -31.026853417606 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000105212 - Total iterative time = 1.5s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.141387D+02 - MO Center= 3.0D-18, 1.6D-18, 3.8D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.141387D+02 + MO Center= -1.6D-18, 1.1D-18, 7.1D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996054 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.089676D+01 - MO Center= -1.2D-16, -4.9D-17, -2.9D-16, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.089676D+01 + MO Center= -1.7D-17, 3.8D-17, -7.5D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.047376 1 Ar s 1 -0.312182 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.530030D+00 - MO Center= 8.4D-17, -4.6D-17, 5.2D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.530030D+00 + MO Center= 1.6D-17, 3.7D-17, 5.6D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.656956 1 Ar px 6 -0.615892 1 Ar py - 7 0.426810 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-8.530030D+00 - MO Center= 4.3D-17, 3.5D-17, -1.8D-17, r^2= 5.0D-02 + 7 0.856406 1 Ar pz 5 -0.489961 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.530030D+00 + MO Center= 4.3D-17, -3.8D-18, 4.4D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.714470 1 Ar px 6 0.685960 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-8.530030D+00 - MO Center= -3.2D-17, 8.8D-17, 2.1D-16, r^2= 5.0D-02 + 6 0.694881 1 Ar py 5 -0.565121 1 Ar px + 7 -0.436876 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.530030D+00 + MO Center= -2.2D-17, 4.8D-18, 1.5D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.893779 1 Ar pz 6 0.378441 1 Ar py - 5 -0.225883 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-8.891601D-01 - MO Center= -5.9D-17, 4.0D-17, -1.9D-16, r^2= 6.5D-01 + 6 0.700452 1 Ar py 5 0.658527 1 Ar px + 7 0.262278 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-8.891601D-01 + MO Center= -1.9D-16, -2.0D-16, 1.4D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.647988 1 Ar s 4 0.444589 1 Ar s 2 0.396873 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-3.817615D-01 - MO Center= 1.1D-16, 6.6D-17, -1.8D-17, r^2= 9.1D-01 + + Vector 7 Occ=1.000000D+00 E=-3.817615D-01 + MO Center= 9.5D-18, 1.8D-16, -7.8D-17, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.826584 1 Ar px 5 -0.320528 1 Ar px - 11 0.319975 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-3.817615D-01 - MO Center= 3.1D-17, -6.7D-17, 4.2D-17, r^2= 9.1D-01 + 9 0.757522 1 Ar py 10 -0.329652 1 Ar pz + 6 -0.293748 1 Ar py 12 0.293241 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.817615D-01 + MO Center= 1.1D-16, 1.1D-16, 2.1D-16, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.826747 1 Ar pz 7 -0.320592 1 Ar pz - 13 0.320038 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-3.817615D-01 - MO Center= -2.3D-17, 3.4D-17, -1.5D-17, r^2= 9.1D-01 + 10 0.711668 1 Ar pz 9 0.323549 1 Ar py + 7 -0.275967 1 Ar pz 13 0.275490 1 Ar pz + 8 0.269938 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-3.817615D-01 + MO Center= 7.5D-17, -9.0D-19, 8.8D-17, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.826880 1 Ar py 6 -0.320643 1 Ar py - 12 0.320090 1 Ar py - + 8 0.780797 1 Ar px 5 -0.302773 1 Ar px + 11 0.302251 1 Ar px 10 -0.262450 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 4.126331D-01 - MO Center= 9.4D-17, -3.0D-17, -6.6D-17, r^2= 2.5D+00 + MO Center= -2.7D-15, 7.5D-16, -2.6D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.206555 1 Ar px 8 -1.046193 1 Ar px - 5 0.291132 1 Ar px - + 11 0.857576 1 Ar px 13 0.827041 1 Ar pz + 8 -0.743597 1 Ar px 10 -0.717120 1 Ar pz + 12 -0.239230 1 Ar py 5 0.206926 1 Ar px + 9 0.207434 1 Ar py 7 0.199558 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 4.126331D-01 - MO Center= 4.2D-16, 7.9D-17, 4.2D-15, r^2= 2.5D+00 + MO Center= 1.4D-15, -1.4D-16, -1.5D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.209047 1 Ar pz 10 -1.048354 1 Ar pz - 7 0.291733 1 Ar pz - + 13 -0.885962 1 Ar pz 11 0.824991 1 Ar px + 10 0.768210 1 Ar pz 8 -0.715343 1 Ar px + 7 -0.213775 1 Ar pz 5 0.199064 1 Ar px + Vector 12 Occ=0.000000D+00 E= 4.126331D-01 - MO Center= 2.4D-16, -4.4D-15, -5.7D-17, r^2= 2.5D+00 + MO Center= -5.3D-16, -2.6D-15, -1.6D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.212687 1 Ar py 9 -1.051510 1 Ar py - 6 0.292611 1 Ar py - + 12 1.186721 1 Ar py 9 -1.028996 1 Ar py + 6 0.286346 1 Ar py 11 0.246206 1 Ar px + 8 -0.213483 1 Ar px + Vector 13 Occ=0.000000D+00 E= 5.040752D-01 - MO Center= -5.6D-16, 4.3D-15, -4.1D-15, r^2= 1.7D+00 + MO Center= 2.0D-15, 2.0D-15, 4.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.956439 1 Ar s 3 -1.339301 1 Ar s 14 -0.251118 1 Ar dxx 17 -0.251118 1 Ar dyy 19 -0.251118 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.487140D-01 - MO Center= 5.9D-17, 9.0D-17, -1.1D-17, r^2= 5.8D-01 + MO Center= -4.7D-19, -2.0D-17, -1.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.718448 1 Ar dxy 16 -0.168705 1 Ar dxz - + 17 0.875012 1 Ar dyy 19 -0.856337 1 Ar dzz + Vector 15 Occ=0.000000D+00 E= 8.487140D-01 - MO Center= 3.4D-17, -4.3D-18, 6.0D-17, r^2= 5.8D-01 + MO Center= 5.0D-17, 4.1D-17, -4.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.605549 1 Ar dxz 18 -0.632943 1 Ar dyz - + 14 0.998300 1 Ar dxx 19 -0.515645 1 Ar dzz + 17 -0.482656 1 Ar dyy + Vector 16 Occ=0.000000D+00 E= 8.487140D-01 - MO Center= -1.7D-17, -1.6D-17, 8.9D-17, r^2= 5.8D-01 + MO Center= -1.5D-16, 1.8D-16, -1.5D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.604088 1 Ar dyz 16 0.622729 1 Ar dxz - 15 0.187952 1 Ar dxy - + 18 1.236520 1 Ar dyz 15 1.175520 1 Ar dxy + 16 -0.287578 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 8.487140D-01 - MO Center= -9.5D-17, -1.4D-17, -3.1D-16, r^2= 5.8D-01 + MO Center= -1.2D-17, -6.6D-17, 1.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.923661 1 Ar dzz 14 -0.789107 1 Ar dxx - + 18 1.082154 1 Ar dyz 16 1.018695 1 Ar dxz + 15 -0.889340 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 8.487140D-01 - MO Center= 9.7D-17, 1.2D-16, -7.7D-18, r^2= 5.8D-01 + MO Center= 8.4D-17, 9.8D-17, 1.7D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.990479 1 Ar dyy 14 -0.612619 1 Ar dxx - 19 -0.377861 1 Ar dzz - + 16 1.370556 1 Ar dxz 15 0.905708 1 Ar dxy + 18 -0.545467 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.152585D+00 - MO Center= -6.0D-17, 3.7D-17, 3.3D-17, r^2= 6.5D-01 + MO Center= -5.5D-17, -1.9D-17, -5.3D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.824742 1 Ar s 14 -2.025562 1 Ar dxx 17 -2.025562 1 Ar dyy 19 -2.025562 1 Ar dzz 4 0.920829 1 Ar s 2 0.677933 1 Ar s 1 -0.196903 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.141387D+02 + MO Center= 2.4D-18, -3.7D-18, -1.1D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996054 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.089676D+01 + MO Center= -2.7D-17, -6.5D-17, 2.9D-18, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047376 1 Ar s 1 -0.312182 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.530030D+00 + MO Center= 3.6D-18, -4.4D-17, -1.5D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.722155 1 Ar py 7 -0.666909 1 Ar pz + 5 -0.163727 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.530030D+00 + MO Center= 5.4D-17, 8.5D-17, 4.4D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.678136 1 Ar py 7 0.655137 1 Ar pz + 5 0.322505 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.530030D+00 + MO Center= 8.4D-17, 1.1D-17, -2.4D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.928583 1 Ar px 7 -0.345124 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-8.891601D-01 + MO Center= -1.1D-16, 8.1D-17, -1.0D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.647988 1 Ar s 4 0.444589 1 Ar s + 2 0.396873 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-3.817615D-01 + MO Center= 3.2D-17, -8.0D-17, 1.7D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.669097 1 Ar pz 9 -0.442443 1 Ar py + 7 -0.259459 1 Ar pz 13 0.259011 1 Ar pz + 8 0.201432 1 Ar px 6 0.171568 1 Ar py + 12 -0.171272 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.817615D-01 + MO Center= 3.9D-17, 1.0D-16, -1.2D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.673632 1 Ar py 10 0.471787 1 Ar pz + 6 -0.261217 1 Ar py 12 0.260767 1 Ar py + 7 -0.182947 1 Ar pz 13 0.182631 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-3.817615D-01 + MO Center= -1.6D-17, -6.1D-17, 1.4D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.797363 1 Ar px 5 -0.309197 1 Ar px + 11 0.308664 1 Ar px 9 0.185702 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.126331D-01 + MO Center= -6.0D-16, 2.0D-15, -7.4D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.079531 1 Ar py 9 -0.936052 1 Ar py + 13 -0.420041 1 Ar pz 11 -0.367209 1 Ar px + 10 0.364214 1 Ar pz 8 0.318404 1 Ar px + 6 0.260482 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 4.126331D-01 + MO Center= -7.7D-16, -3.2D-16, -3.8D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.040983 1 Ar px 8 -0.902627 1 Ar px + 12 0.500821 1 Ar py 9 -0.434258 1 Ar py + 13 0.377091 1 Ar pz 10 -0.326973 1 Ar pz + 5 0.251181 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.126331D-01 + MO Center= 1.4D-15, -6.7D-16, -2.8D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.076119 1 Ar pz 10 -0.933093 1 Ar pz + 11 -0.508111 1 Ar px 8 0.440579 1 Ar px + 7 0.259659 1 Ar pz 12 0.245876 1 Ar py + 9 -0.213197 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.040752D-01 + MO Center= 1.6D-16, -1.0D-15, 3.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.956439 1 Ar s 3 -1.339301 1 Ar s + 14 -0.251118 1 Ar dxx 17 -0.251118 1 Ar dyy + 19 -0.251118 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.487140D-01 + MO Center= -5.6D-17, 2.3D-16, -1.4D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.901971 1 Ar dzz 17 -0.814124 1 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.487140D-01 + MO Center= -2.3D-18, 9.7D-17, 9.7D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.433919 1 Ar dxz 15 0.760862 1 Ar dxy + 18 -0.578143 1 Ar dyz + + Vector 16 Occ=0.000000D+00 E= 8.487140D-01 + MO Center= 2.1D-16, 8.4D-18, -3.3D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.995364 1 Ar dxx 17 -0.575905 1 Ar dyy + 19 -0.419459 1 Ar dzz + + Vector 17 Occ=0.000000D+00 E= 8.487140D-01 + MO Center= -5.6D-17, 2.0D-16, -1.1D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.516434 1 Ar dxy 18 0.633386 1 Ar dyz + 16 -0.545399 1 Ar dxz + + Vector 18 Occ=0.000000D+00 E= 8.487140D-01 + MO Center= -6.2D-17, -1.2D-16, -4.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.501173 1 Ar dyz 16 0.791561 1 Ar dxz + 15 -0.342457 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.152585D+00 + MO Center= -1.3D-17, 6.4D-17, -3.1D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.824742 1 Ar s 14 -2.025562 1 Ar dxx + 17 -2.025562 1 Ar dyy 19 -2.025562 1 Ar dzz + 4 0.920829 1 Ar s 2 0.677933 1 Ar s + 1 -0.196903 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.6s wall: 1.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 8 9 11 + overlap 1.000 1.000 0.771 0.892 0.865 1.000 0.824 0.775 0.935 0.735 + alpha 11 12 13 14 15 16 17 18 19 + beta 12 10 13 14 16 17 18 15 19 + overlap 0.947 0.781 1.000 0.987 0.992 0.908 0.912 0.988 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.25E-4 2.26E-4 4.53E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.20E-2 2.37E-2 2.50E-2 2.55E-2 2.55E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.18 0.18 0.19 0.19 0.19 0.19 3.78E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 1.90E-2 2.65E-2 3.20E-2 2.74E-2 2.80E-2 2.85E-2 4.74E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 3.80E-2 4.02E-2 4.30E-2 3.59E-2 3.85E-2 4.05E-2 6.74E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.90E-2 2.17E-2 2.50E-2 1.68E-2 1.76E-2 1.84E-2 3.07E-4 0.0 0.0 0.0 +dft:excf 35 47 60 5.90E-2 6.67E-2 7.10E-2 6.53E-2 6.84E-2 7.22E-2 1.20E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 7.50E-4 1.00E-3 7.15E-4 7.15E-4 7.16E-4 6.51E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.77E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.64E-4 9.64E-4 9.65E-4 9.65E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 4.00E-3 5.00E-3 3.39E-3 3.39E-3 3.39E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.18 0.19 0.19 0.19 0.19 0.19 3.79E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 5.00E-4 1.00E-3 2.12E-3 2.19E-3 2.22E-3 2.91E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 7.75E-3 9.00E-3 9.61E-3 9.64E-3 9.66E-3 9.66E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.22 0.22 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 +dft:total 1 1 1 0.23 0.23 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.219847 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F T 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F T T F 0.000000 1.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 T T F F F 1.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -22758,12 +37221,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.220 + Becke 1998 Exchange Functional 1.000 + Becke 1998 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -22775,7 +37240,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -22790,7 +37255,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -22799,18 +37264,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.21984700 Hartree-Fock Exchange - 1.00000000 B98 (HL Schmider, AD Becke, J.Chem.Phys. 108, 9624 (1998) doi:10.1063/1.476438) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -22819,193 +37278,475 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 13.8 + Time prior to 1st pass: 13.8 - Time after variat. SCF: 98.6 - Time prior to 1st pass: 98.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4226599104 -5.27D+02 5.40D-03 1.15D-01 99.0 - d= 0,ls=0.0,diis 2 -527.4246510944 -1.99D-03 2.35D-03 6.69D-04 99.3 - d= 0,ls=0.0,diis 3 -527.4247062297 -5.51D-05 9.44D-04 3.54D-04 99.6 - d= 0,ls=0.0,diis 4 -527.4247498524 -4.36D-05 1.84D-05 1.26D-07 99.9 - d= 0,ls=0.0,diis 5 -527.4247498691 -1.67D-08 3.09D-07 3.41D-11 100.3 + d= 0,ls=0.0,diis 1 -527.4226599016 -5.27D+02 2.70D-03 2.87D-02 13.8 + 2.70D-03 2.87D-02 + d= 0,ls=0.0,diis 2 -527.4246510857 -1.99D-03 1.18D-03 1.67D-04 13.8 + 1.18D-03 1.67D-04 + d= 0,ls=0.0,diis 3 -527.4247062293 -5.51D-05 4.72D-04 8.85D-05 13.9 + 4.72D-04 8.85D-05 + d= 0,ls=0.0,diis 4 -527.4247498520 -4.36D-05 9.20D-06 3.14D-08 13.9 + 9.20D-06 3.14D-08 + d= 0,ls=0.0,diis 5 -527.4247498687 -1.67D-08 1.54D-07 8.52D-12 13.9 + 1.54D-07 8.52D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.424749869117 - One electron energy = -728.223441769332 - Coulomb energy = 231.606942815269 - Exchange-Corr. energy = -30.808250915053 + Total DFT energy = -527.424749868723 + One electron energy = -728.223441767825 + Coulomb energy = 231.606942814071 + Exchange-Corr. energy = -30.808250914970 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000113452 - Total iterative time = 1.6s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.151624D+02 - MO Center= 1.5D-18, -3.3D-19, 4.0D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.151624D+02 + MO Center= 3.6D-18, -1.3D-18, -1.5D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996219 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.117711D+01 - MO Center= 8.5D-18, 4.6D-17, -7.3D-17, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.117711D+01 + MO Center= 8.1D-17, -7.6D-17, -1.2D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.046791 1 Ar s 1 -0.311739 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.720938D+00 - MO Center= -9.8D-18, -1.8D-17, 5.5D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.720938D+00 + MO Center= -5.6D-17, -1.3D-17, 2.5D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.968326 1 Ar px 7 -0.186075 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-8.720938D+00 - MO Center= 4.2D-17, -1.4D-17, 4.6D-17, r^2= 5.0D-02 + 5 0.901788 1 Ar px 7 -0.402485 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.720938D+00 + MO Center= -3.3D-17, -1.2D-17, -1.4D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.949379 1 Ar pz 5 0.213186 1 Ar px - 6 -0.212486 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-8.720938D+00 - MO Center= -1.5D-17, -3.2D-17, -4.7D-17, r^2= 5.0D-02 + 7 0.910964 1 Ar pz 5 0.399684 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.720938D+00 + MO Center= -4.2D-17, 8.8D-17, 2.9D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.962875 1 Ar py 7 0.236589 1 Ar pz - - Vector 6 Occ=2.000000D+00 E=-9.770690D-01 - MO Center= 7.0D-17, 4.0D-17, -1.6D-16, r^2= 6.5D-01 + 6 0.986357 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-9.770690D-01 + MO Center= -3.0D-17, 4.8D-17, -7.8D-18, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.648742 1 Ar s 4 0.452635 1 Ar s 2 0.398082 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.315659D-01 - MO Center= -2.3D-16, -6.9D-17, 4.8D-17, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-4.315659D-01 + MO Center= 1.3D-16, -7.8D-18, -3.1D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.744712 1 Ar px 9 0.317181 1 Ar py - 11 0.303317 1 Ar px 5 -0.290768 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-4.315659D-01 - MO Center= -7.8D-17, -1.8D-17, 1.6D-17, r^2= 9.3D-01 + 10 0.720636 1 Ar pz 8 -0.365669 1 Ar px + 13 0.293512 1 Ar pz 7 -0.281368 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-4.315659D-01 + MO Center= 1.0D-16, 1.5D-17, -3.6D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.732648 1 Ar py 8 -0.331833 1 Ar px - 12 0.298404 1 Ar py 6 -0.286058 1 Ar py - - Vector 9 Occ=2.000000D+00 E=-4.315659D-01 - MO Center= -2.2D-17, 1.3D-16, 3.4D-16, r^2= 9.3D-01 + 8 0.569388 1 Ar px 9 0.459102 1 Ar py + 10 0.362462 1 Ar pz 11 0.231909 1 Ar px + 5 -0.222314 1 Ar px 12 0.186990 1 Ar py + 6 -0.179253 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-4.315659D-01 + MO Center= 6.4D-17, -1.8D-16, 5.1D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.797327 1 Ar pz 13 0.324747 1 Ar pz - 7 -0.311311 1 Ar pz 9 0.170230 1 Ar py - + 9 0.665023 1 Ar py 8 -0.456551 1 Ar px + 12 0.270861 1 Ar py 6 -0.259654 1 Ar py + 11 -0.185951 1 Ar px 5 0.178257 1 Ar px + Vector 10 Occ=0.000000D+00 E= 4.377110D-01 - MO Center= 1.5D-15, -8.1D-16, 3.0D-16, r^2= 2.5D+00 + MO Center= -4.4D-16, 4.4D-16, 2.9D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.073478 1 Ar px 8 -0.940729 1 Ar px - 12 -0.494396 1 Ar py 9 0.433257 1 Ar py - 13 0.268033 1 Ar pz 5 0.263383 1 Ar px - 10 -0.234887 1 Ar pz - + 13 1.187793 1 Ar pz 10 -1.040907 1 Ar pz + 7 0.291431 1 Ar pz 12 0.194620 1 Ar py + 9 -0.170553 1 Ar py + Vector 11 Occ=0.000000D+00 E= 4.377110D-01 - MO Center= 6.2D-16, 1.4D-15, 7.7D-17, r^2= 2.5D+00 + MO Center= -3.4D-15, -6.9D-16, -3.1D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.105376 1 Ar py 9 -0.968682 1 Ar py - 11 0.492045 1 Ar px 8 -0.431197 1 Ar px - 6 0.271210 1 Ar py - + 11 1.186078 1 Ar px 8 -1.039404 1 Ar px + 5 0.291010 1 Ar px 12 0.225976 1 Ar py + 9 -0.198031 1 Ar py + Vector 12 Occ=0.000000D+00 E= 4.377110D-01 - MO Center= 6.3D-16, -1.1D-16, -2.7D-15, r^2= 2.5D+00 + MO Center= -4.3D-16, 2.3D-15, -3.2D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.179883 1 Ar pz 10 -1.033975 1 Ar pz - 7 0.289490 1 Ar pz 11 -0.272324 1 Ar px - 8 0.238648 1 Ar px - + 12 1.174598 1 Ar py 9 -1.029344 1 Ar py + 6 0.288194 1 Ar py 13 -0.216780 1 Ar pz + 11 -0.204813 1 Ar px 10 0.189972 1 Ar pz + 8 0.179486 1 Ar px + Vector 13 Occ=0.000000D+00 E= 5.408016D-01 - MO Center= -2.7D-15, -7.5D-16, 2.3D-15, r^2= 1.7D+00 + MO Center= 4.0D-15, -2.1D-15, -2.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.958491 1 Ar s 3 -1.326504 1 Ar s 14 -0.259096 1 Ar dxx 17 -0.259096 1 Ar dyy 19 -0.259096 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.262386D-01 - MO Center= -1.0D-16, 5.4D-18, 1.7D-16, r^2= 5.8D-01 + MO Center= 2.3D-18, -4.6D-17, -2.0D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.727360 1 Ar dxz - + 19 0.970757 1 Ar dzz 17 -0.686785 1 Ar dyy + 14 -0.283972 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 9.262386D-01 - MO Center= -2.5D-16, 4.4D-16, 1.1D-17, r^2= 5.8D-01 + MO Center= 2.5D-16, 1.4D-16, -6.6D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.712918 1 Ar dxy - + 16 1.485753 1 Ar dxz 18 0.869336 1 Ar dyz + Vector 16 Occ=0.000000D+00 E= 9.262386D-01 - MO Center= 4.5D-18, -2.5D-17, 1.5D-16, r^2= 5.8D-01 + MO Center= 3.2D-16, -6.0D-17, 3.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.928005 1 Ar dzz 17 -0.610091 1 Ar dyy - 18 -0.536524 1 Ar dyz 14 -0.317914 1 Ar dxx - 15 -0.203960 1 Ar dxy - + 14 0.918157 1 Ar dxx 17 -0.709268 1 Ar dyy + 15 0.404803 1 Ar dxy 16 0.230331 1 Ar dxz + 19 -0.208888 1 Ar dzz + Vector 17 Occ=0.000000D+00 E= 9.262386D-01 - MO Center= 6.0D-17, -3.7D-17, -3.2D-17, r^2= 5.8D-01 + MO Center= 1.2D-16, -6.3D-17, 2.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.148751 1 Ar dyz 14 -0.742494 1 Ar dxx - 17 0.393525 1 Ar dyy 19 0.348969 1 Ar dzz - + 15 1.659529 1 Ar dxy 16 -0.232227 1 Ar dxz + 18 0.228900 1 Ar dyz 14 -0.215355 1 Ar dxx + Vector 18 Occ=0.000000D+00 E= 9.262386D-01 - MO Center= 1.8D-17, 1.3D-16, -9.0D-17, r^2= 5.8D-01 + MO Center= 9.4D-17, -1.4D-16, -5.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.170744 1 Ar dyz 17 -0.678185 1 Ar dyy - 14 0.587966 1 Ar dxx - + 18 1.479071 1 Ar dyz 16 -0.827411 1 Ar dxz + 15 -0.266070 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.243368D+00 - MO Center= 2.7D-17, 9.2D-17, -5.7D-17, r^2= 6.5D-01 + MO Center= -1.5D-17, -3.2D-18, 5.4D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.829094 1 Ar s 14 -2.024580 1 Ar dxx 17 -2.024580 1 Ar dyy 19 -2.024580 1 Ar dzz 4 0.912513 1 Ar s 2 0.678140 1 Ar s 1 -0.197050 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.151624D+02 + MO Center= 3.2D-18, -4.8D-18, 1.9D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996219 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.117711D+01 + MO Center= 4.9D-17, -7.5D-17, -1.3D-16, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046791 1 Ar s 1 -0.311739 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.720938D+00 + MO Center= -1.2D-17, 2.2D-17, 1.0D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.962584 1 Ar px 7 0.235644 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.720938D+00 + MO Center= -1.4D-17, -2.3D-17, 6.2D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.855564 1 Ar pz 6 -0.484211 1 Ar py + 5 -0.159589 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.720938D+00 + MO Center= -1.1D-17, 9.8D-17, 3.9D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.864659 1 Ar py 7 0.452107 1 Ar pz + 5 -0.199706 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-9.770690D-01 + MO Center= -2.1D-16, 2.7D-17, 9.4D-18, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.648742 1 Ar s 4 0.452635 1 Ar s + 2 0.398082 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.315659D-01 + MO Center= 1.8D-16, 2.5D-16, -2.7D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.708410 1 Ar py 10 -0.405474 1 Ar pz + 12 0.288532 1 Ar py 6 -0.276594 1 Ar py + 13 -0.165148 1 Ar pz 7 0.158315 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-4.315659D-01 + MO Center= 6.1D-17, -1.3D-16, -1.5D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.651148 1 Ar px 10 -0.431201 1 Ar pz + 11 0.265209 1 Ar px 5 -0.254236 1 Ar px + 9 -0.237547 1 Ar py 13 -0.175626 1 Ar pz + 7 0.168359 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-4.315659D-01 + MO Center= 2.9D-17, -7.8D-17, 8.3D-18, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.562150 1 Ar pz 8 0.492200 1 Ar px + 9 0.328759 1 Ar py 13 0.228961 1 Ar pz + 7 -0.219488 1 Ar pz 11 0.200471 1 Ar px + 5 -0.192176 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 4.377110D-01 + MO Center= -2.0D-16, 3.2D-16, 7.3D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.129957 1 Ar pz 10 -0.990223 1 Ar pz + 12 0.356226 1 Ar py 9 -0.312174 1 Ar py + 7 0.277241 1 Ar pz 11 -0.254801 1 Ar px + 8 0.223292 1 Ar px + + Vector 11 Occ=0.000000D+00 E= 4.377110D-01 + MO Center= -1.6D-17, 5.2D-17, -1.9D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.881651 1 Ar px 12 0.829096 1 Ar py + 8 -0.772624 1 Ar px 9 -0.726567 1 Ar py + 5 0.216318 1 Ar px 6 0.203423 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 4.377110D-01 + MO Center= -2.6D-15, 2.5D-15, -1.5D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.808904 1 Ar py 11 0.791449 1 Ar px + 9 0.708873 1 Ar py 8 -0.693576 1 Ar px + 13 0.433481 1 Ar pz 10 -0.379876 1 Ar pz + 6 -0.198469 1 Ar py 5 0.194186 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 5.408016D-01 + MO Center= 2.7D-15, -2.8D-15, 6.0D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.958491 1 Ar s 3 -1.326504 1 Ar s + 14 -0.259096 1 Ar dxx 17 -0.259096 1 Ar dyy + 19 -0.259096 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.262386D-01 + MO Center= -3.0D-17, 8.7D-18, 5.8D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.998293 1 Ar dzz 14 -0.532367 1 Ar dxx + 17 -0.465926 1 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 9.262386D-01 + MO Center= 2.9D-17, -1.2D-16, -1.1D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.914854 1 Ar dyz 15 0.862385 1 Ar dxy + 16 -0.764462 1 Ar dxz 17 0.477932 1 Ar dyy + 14 -0.432406 1 Ar dxx + + Vector 16 Occ=0.000000D+00 E= 9.262386D-01 + MO Center= 8.4D-17, 1.1D-16, -4.6D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.744141 1 Ar dyy 14 0.727670 1 Ar dxx + 18 0.587664 1 Ar dyz 15 0.510413 1 Ar dxy + 16 -0.476539 1 Ar dxz + + Vector 17 Occ=0.000000D+00 E= 9.262386D-01 + MO Center= -4.0D-17, -1.5D-16, 9.9D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.407727 1 Ar dxy 18 -0.860937 1 Ar dyz + 16 0.524654 1 Ar dxz + + Vector 18 Occ=0.000000D+00 E= 9.262386D-01 + MO Center= -3.5D-17, -2.9D-17, -1.0D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.383200 1 Ar dxz 18 1.034744 1 Ar dyz + + Vector 19 Occ=0.000000D+00 E= 4.243368D+00 + MO Center= -4.9D-17, -4.6D-18, 2.3D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.829094 1 Ar s 14 -2.024580 1 Ar dxx + 17 -2.024580 1 Ar dyy 19 -2.024580 1 Ar dzz + 4 0.912513 1 Ar s 2 0.678140 1 Ar s + 1 -0.197050 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.7s wall: 1.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 9 7 10 + overlap 1.000 1.000 0.792 0.698 0.891 1.000 0.782 0.953 0.790 0.986 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 18 16 15 17 19 + overlap 0.835 0.821 1.000 0.961 0.986 0.815 0.703 0.693 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.26E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.35E-2 2.40E-2 2.57E-2 2.57E-2 2.57E-2 2.57E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.17 0.18 0.19 0.19 0.19 0.19 3.77E-2 0.0 0.0 0.0 +dft:xcrho 35 47 55 2.10E-2 2.65E-2 3.00E-2 2.67E-2 2.80E-2 2.96E-2 5.38E-4 0.0 0.0 0.0 +dft:tabcd 35 47 55 3.60E-2 3.82E-2 4.20E-2 3.79E-2 3.85E-2 3.99E-2 7.25E-4 0.0 0.0 0.0 +dft:ebf 35 47 55 1.40E-2 1.72E-2 1.90E-2 1.67E-2 1.75E-2 1.86E-2 3.37E-4 0.0 0.0 0.0 +dft:excf 35 47 55 6.80E-2 6.95E-2 7.10E-2 6.57E-2 6.85E-2 7.22E-2 1.31E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.13E-4 7.14E-4 7.15E-4 6.50E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.81E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.75E-3 2.00E-3 9.77E-4 9.78E-4 9.78E-4 9.78E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.50E-3 5.00E-3 3.38E-3 3.38E-3 3.38E-3 6.77E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.17 0.18 0.19 0.19 0.19 0.19 3.78E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.25E-3 3.00E-3 2.13E-3 2.19E-3 2.22E-3 2.91E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 8.00E-3 1.00E-2 9.83E-3 9.87E-3 9.88E-3 9.88E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.22 0.22 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 +dft:total 1 1 1 0.22 0.23 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.420000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 0.580000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F T 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -23023,12 +37764,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + BB1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.420 + Becke 1988 Exchange Functional 0.580 + B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -23040,7 +37783,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23055,7 +37798,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -23064,18 +37807,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.42000000 Hartree-Fock Exchange - 1.00000000 BB1K (Y Zhao, BJ Lynch, DG Truhlar, J.Phys.Chem. A 108, 2715 (2004) doi:10.1021/jp049908s) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -23084,193 +37821,468 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 14.0 + Time prior to 1st pass: 14.0 - Time after variat. SCF: 100.4 - Time prior to 1st pass: 100.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.5339506006 -5.28D+02 5.45D-03 5.22D-02 100.6 - d= 0,ls=0.0,diis 2 -527.5351801172 -1.23D-03 2.55D-03 9.92D-04 100.9 - d= 0,ls=0.0,diis 3 -527.5352789272 -9.88D-05 8.66D-04 2.96D-04 101.2 - d= 0,ls=0.0,diis 4 -527.5353143099 -3.54D-05 9.23D-06 3.42D-08 101.5 - d= 0,ls=0.0,diis 5 -527.5353143137 -3.80D-09 4.43D-07 6.11D-11 101.7 + d= 0,ls=0.0,diis 1 -527.5339504790 -5.28D+02 2.73D-03 1.30D-02 14.0 + 2.73D-03 1.30D-02 + d= 0,ls=0.0,diis 2 -527.5351800002 -1.23D-03 1.28D-03 2.48D-04 14.1 + 1.28D-03 2.48D-04 + d= 0,ls=0.0,diis 3 -527.5352789274 -9.89D-05 4.33D-04 7.40D-05 14.1 + 4.33D-04 7.40D-05 + d= 0,ls=0.0,diis 4 -527.5353143089 -3.54D-05 4.61D-06 8.55D-09 14.2 + 4.61D-06 8.55D-09 + d= 0,ls=0.0,diis 5 -527.5353143126 -3.79D-09 2.22D-07 1.53D-11 14.2 + 2.22D-07 1.53D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.535314313671 - One electron energy = -728.362421397228 - Coulomb energy = 231.761819260074 - Exchange-Corr. energy = -30.934712176517 + Total DFT energy = -527.535314312644 + One electron energy = -728.362421348677 + Coulomb energy = 231.761819208034 + Exchange-Corr. energy = -30.934712172002 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000111386 - Total iterative time = 1.4s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.160742D+02 - MO Center= -1.5D-18, -1.6D-20, -4.8D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.160742D+02 + MO Center= -2.1D-18, -4.8D-19, -3.1D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996324 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.145610D+01 - MO Center= 1.3D-16, 4.4D-17, 1.6D-16, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.145610D+01 + MO Center= 6.4D-17, 3.4D-17, 9.9D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.048547 1 Ar s 1 -0.312175 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.931053D+00 - MO Center= -8.5D-17, 7.7D-18, -3.3D-17, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-8.931053D+00 + MO Center= 4.3D-18, 2.3D-17, -4.7D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.956735 1 Ar px 7 0.233519 1 Ar pz - 6 -0.153588 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-8.931053D+00 - MO Center= -3.6D-18, -9.2D-17, -5.4D-17, r^2= 4.9D-02 + 7 0.833238 1 Ar pz 5 -0.543611 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.931053D+00 + MO Center= -6.3D-17, -2.2D-17, -5.4D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.872658 1 Ar py 7 0.481058 1 Ar pz - - Vector 5 Occ=2.000000D+00 E=-8.931053D+00 - MO Center= -5.1D-18, -2.7D-18, -7.4D-17, r^2= 4.9D-02 + 5 0.809278 1 Ar px 7 0.507282 1 Ar pz + 6 0.284949 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.931053D+00 + MO Center= 1.7D-17, 1.0D-17, 7.8D-18, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.841139 1 Ar pz 6 -0.456445 1 Ar py - 5 -0.278579 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-1.053432D+00 - MO Center= 3.2D-17, 2.4D-18, 5.9D-17, r^2= 6.5D-01 + 6 0.953207 1 Ar py 5 -0.207408 1 Ar px + 7 -0.204551 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.053432D+00 + MO Center= -1.5D-16, -3.7D-17, 1.1D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.640836 1 Ar s 4 0.450785 1 Ar s 2 0.394497 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.764029D-01 - MO Center= 2.7D-17, -6.0D-17, 3.4D-17, r^2= 9.2D-01 + + Vector 7 Occ=1.000000D+00 E=-4.764029D-01 + MO Center= 1.2D-17, -7.2D-17, -1.4D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.760511 1 Ar py 12 0.305911 1 Ar py - 8 -0.302051 1 Ar px 6 -0.295299 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-4.764029D-01 - MO Center= -9.3D-17, 2.2D-17, 5.2D-17, r^2= 9.2D-01 + 10 0.817247 1 Ar pz 13 0.328733 1 Ar pz + 7 -0.317329 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-4.764029D-01 + MO Center= -5.8D-17, 2.1D-16, -6.8D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.758738 1 Ar px 11 0.305198 1 Ar px - 9 0.297829 1 Ar py 5 -0.294611 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-4.764029D-01 - MO Center= -1.0D-16, -1.5D-17, -1.3D-16, r^2= 9.2D-01 + 9 0.816523 1 Ar py 12 0.328442 1 Ar py + 6 -0.317048 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-4.764029D-01 + MO Center= 1.4D-16, 9.2D-19, 7.6D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.814407 1 Ar pz 13 0.327590 1 Ar pz - 7 -0.316226 1 Ar pz - + 8 0.815953 1 Ar px 11 0.328212 1 Ar px + 5 -0.316827 1 Ar px + Vector 10 Occ=0.000000D+00 E= 4.773960D-01 - MO Center= 1.2D-16, 1.6D-15, -4.5D-17, r^2= 2.5D+00 + MO Center= -2.2D-16, -1.8D-16, -2.9D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.206630 1 Ar py 9 -1.054657 1 Ar py - 6 0.294025 1 Ar py - + 11 0.940358 1 Ar px 8 -0.821922 1 Ar px + 12 0.749914 1 Ar py 9 -0.655464 1 Ar py + 5 0.229141 1 Ar px 6 0.182735 1 Ar py + 13 0.154903 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 4.773960D-01 - MO Center= 1.4D-15, -1.3D-16, -2.7D-16, r^2= 2.5D+00 + MO Center= -9.6D-16, 1.1D-15, 7.0D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.198211 1 Ar px 8 -1.047298 1 Ar px - 5 0.291973 1 Ar px - + 12 0.943093 1 Ar py 9 -0.824312 1 Ar py + 11 -0.760617 1 Ar px 8 0.664819 1 Ar px + 6 0.229808 1 Ar py 5 -0.185343 1 Ar px + Vector 12 Occ=0.000000D+00 E= 4.773960D-01 - MO Center= 3.4D-16, 9.5D-17, 2.6D-15, r^2= 2.5D+00 + MO Center= -1.2D-16, -9.2D-17, 8.2D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.204278 1 Ar pz 10 -1.052601 1 Ar pz - 7 0.293452 1 Ar pz - + 13 1.201652 1 Ar pz 10 -1.050306 1 Ar pz + 7 0.292812 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 5.819388D-01 - MO Center= -1.9D-15, -1.4D-15, -2.5D-15, r^2= 1.7D+00 + MO Center= 1.0D-15, -8.0D-16, -8.7D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.962399 1 Ar s 3 -1.309998 1 Ar s 14 -0.267817 1 Ar dxx 17 -0.267817 1 Ar dyy 19 -0.267817 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.801735D-01 - MO Center= 2.8D-17, -8.2D-18, -1.4D-16, r^2= 5.8D-01 + MO Center= -4.7D-17, 1.6D-16, -1.8D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.899007 1 Ar dzz 15 -0.630419 1 Ar dxy - 14 -0.554802 1 Ar dxx 18 0.350503 1 Ar dyz - 17 -0.344205 1 Ar dyy - + 19 0.978434 1 Ar dzz 17 -0.663692 1 Ar dyy + 14 -0.314742 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 9.801735D-01 - MO Center= 2.3D-16, -4.9D-17, 8.7D-17, r^2= 5.8D-01 + MO Center= 1.8D-16, -7.2D-17, 1.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.989035 1 Ar dxy 17 -0.738141 1 Ar dyy - 16 0.533587 1 Ar dxz 14 0.397809 1 Ar dxx - 19 0.340332 1 Ar dzz 18 -0.315012 1 Ar dyz - + 14 0.946488 1 Ar dxx 17 -0.741676 1 Ar dyy + 19 -0.204812 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 9.801735D-01 - MO Center= -2.0D-16, 8.1D-17, -3.9D-17, r^2= 5.8D-01 + MO Center= 2.2D-16, 9.0D-17, 5.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.087342 1 Ar dxy 16 -1.057100 1 Ar dxz - 14 -0.479291 1 Ar dxx 19 0.252886 1 Ar dzz - 17 0.226405 1 Ar dyy - + 15 1.288214 1 Ar dxy 16 1.060182 1 Ar dxz + 18 0.431967 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 9.801735D-01 - MO Center= -6.6D-17, 4.7D-17, 1.1D-17, r^2= 5.8D-01 + MO Center= 3.9D-18, -3.7D-17, 1.2D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.253338 1 Ar dxz 14 -0.539451 1 Ar dxx - 17 0.534210 1 Ar dyy 15 0.504033 1 Ar dxy - + 18 1.643343 1 Ar dyz 16 -0.536146 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 9.801735D-01 - MO Center= 3.9D-17, -3.1D-17, 7.6D-17, r^2= 5.8D-01 + MO Center= 1.4D-16, 7.0D-17, -8.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.656889 1 Ar dyz 15 0.433611 1 Ar dxy - + 16 -1.256725 1 Ar dxz 15 1.143906 1 Ar dxy + 18 -0.334249 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.328707D+00 - MO Center= 1.2D-17, 5.6D-17, -8.0D-18, r^2= 6.4D-01 + MO Center= -2.3D-17, -7.9D-18, 3.8D-17, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.836045 1 Ar s 14 -2.023415 1 Ar dxx 17 -2.023415 1 Ar dyy 19 -2.023415 1 Ar dzz 4 0.905005 1 Ar s 2 0.677523 1 Ar s 1 -0.197011 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.160742D+02 + MO Center= 2.4D-18, -4.5D-18, -3.6D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996324 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.145610D+01 + MO Center= 4.1D-17, -9.1D-17, 1.7D-16, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.048547 1 Ar s 1 -0.312175 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.931053D+00 + MO Center= 5.0D-17, -1.8D-17, -1.8D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.753433 1 Ar px 7 -0.640855 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.931053D+00 + MO Center= -6.5D-17, 1.1D-16, -1.1D-16, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.685125 1 Ar py 7 -0.602761 1 Ar pz + 5 -0.400932 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.931053D+00 + MO Center= 4.8D-18, -5.0D-18, -1.2D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.713414 1 Ar py 5 0.514835 1 Ar px + 7 0.468452 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.053432D+00 + MO Center= -2.5D-16, 5.3D-18, -4.1D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.640836 1 Ar s 4 0.450785 1 Ar s + 2 0.394497 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.764029D-01 + MO Center= 2.3D-16, -1.1D-18, -3.7D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.654853 1 Ar px 10 -0.491537 1 Ar pz + 11 0.263411 1 Ar px 5 -0.254273 1 Ar px + 13 -0.197718 1 Ar pz 7 0.190859 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-4.764029D-01 + MO Center= 3.3D-17, 1.9D-16, -6.7D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.607494 1 Ar pz 8 0.447622 1 Ar px + 9 0.318313 1 Ar py 13 0.244361 1 Ar pz + 7 -0.235884 1 Ar pz 11 0.180053 1 Ar px + 5 -0.173807 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-4.764029D-01 + MO Center= -6.0D-17, -5.9D-17, 8.7D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.754399 1 Ar py 12 0.303453 1 Ar py + 6 -0.292926 1 Ar py 10 -0.245112 1 Ar pz + 8 -0.203813 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 4.773960D-01 + MO Center= -6.9D-16, -1.0D-16, 1.8D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.177449 1 Ar px 8 -1.029151 1 Ar px + 5 0.286914 1 Ar px 13 -0.241267 1 Ar pz + 10 0.210880 1 Ar pz 12 0.161381 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 4.773960D-01 + MO Center= -4.3D-16, 2.0D-15, -5.1D-18, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.198406 1 Ar py 9 -1.047469 1 Ar py + 6 0.292021 1 Ar py 11 -0.176217 1 Ar px + 8 0.154023 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.773960D-01 + MO Center= 1.8D-16, 7.6D-17, 9.8D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.187022 1 Ar pz 10 -1.037519 1 Ar pz + 7 0.289247 1 Ar pz 11 0.230653 1 Ar px + 8 -0.201603 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 5.819388D-01 + MO Center= 8.8D-16, -2.1D-15, -1.1D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.962399 1 Ar s 3 -1.309998 1 Ar s + 14 -0.267817 1 Ar dxx 17 -0.267817 1 Ar dyy + 19 -0.267817 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.801735D-01 + MO Center= 5.9D-17, 2.0D-16, -8.2D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.937625 1 Ar dzz 17 -0.769816 1 Ar dyy + 14 -0.167809 1 Ar dxx + + Vector 15 Occ=0.000000D+00 E= 9.801735D-01 + MO Center= 9.2D-17, 9.2D-17, 1.7D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.984502 1 Ar dxx 17 -0.637127 1 Ar dyy + 19 -0.347375 1 Ar dzz + + Vector 16 Occ=0.000000D+00 E= 9.801735D-01 + MO Center= 1.8D-16, 1.1D-16, 9.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.245383 1 Ar dxy 18 0.871687 1 Ar dyz + 16 0.828419 1 Ar dxz + + Vector 17 Occ=0.000000D+00 E= 9.801735D-01 + MO Center= 3.2D-16, 8.2D-17, -2.2D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.186724 1 Ar dxy 18 -1.072749 1 Ar dyz + 16 -0.659961 1 Ar dxz + + Vector 18 Occ=0.000000D+00 E= 9.801735D-01 + MO Center= 6.0D-17, -3.6D-17, -8.2D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.370436 1 Ar dxz 18 -1.043359 1 Ar dyz + 15 -0.181896 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.328707D+00 + MO Center= -4.0D-17, -7.6D-18, 1.9D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.836045 1 Ar s 14 -2.023415 1 Ar dxx + 17 -2.023415 1 Ar dyy 19 -2.023415 1 Ar dzz + 4 0.905005 1 Ar s 2 0.677523 1 Ar s + 1 -0.197011 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.5s wall: 1.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 8 9 7 10 + overlap 1.000 1.000 0.957 0.863 0.865 1.000 0.727 0.912 0.763 0.810 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 18 17 19 + overlap 0.858 0.947 1.000 0.988 0.987 0.956 0.810 0.849 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.23E-4 2.25E-4 4.51E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.42E-2 2.50E-2 2.55E-2 2.55E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.20 0.20 0.20 0.20 0.20 0.20 4.03E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 6.50E-2 6.80E-2 7.20E-2 6.47E-2 6.82E-2 7.13E-2 1.30E-3 0.0 0.0 0.0 +dft:tabcd 40 47 55 4.00E-2 4.20E-2 4.50E-2 4.27E-2 4.38E-2 4.62E-2 8.40E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.70E-2 1.85E-2 2.00E-2 1.72E-2 1.77E-2 1.86E-2 3.37E-4 0.0 0.0 0.0 +dft:excf 40 47 55 3.40E-2 3.65E-2 3.90E-2 3.35E-2 3.50E-2 3.63E-2 6.61E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.75E-3 3.00E-3 7.20E-4 7.20E-4 7.21E-4 6.55E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 2.50E-4 1.00E-3 4.12E-5 4.26E-5 4.41E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.61E-4 9.63E-4 9.66E-4 9.66E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 3.37E-3 3.37E-3 3.37E-3 6.74E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.20 0.20 0.20 0.20 0.20 0.20 4.04E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.75E-3 2.00E-3 2.14E-3 2.20E-3 2.23E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 7.00E-3 9.00E-3 9.56E-3 9.60E-3 9.61E-3 9.61E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.23 0.24 0.24 0.25 0.25 0.25 0.25 0.0 0.0 0.0 +dft:total 1 1 1 0.24 0.25 0.25 0.26 0.26 0.26 0.26 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 6.28D-05s + + + Task times cpu: 0.2s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.500000 + 2 F F T F F 0.000000 0.500000 + 3 F F F F T 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 0.500000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -23288,12 +38300,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Perdew 1991 LDA Correlation Functional 0.500 local + Grid Information ---------------- Grid used for XC integration: medium @@ -23305,7 +38319,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23320,7 +38334,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -23329,18 +38343,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.50000000 Hartree-Fock Exchange - 1.00000000 BECKEHANDH (AD Becke, J.Chem.Phys. 98, 1372 (1993) doi:10.1063/1.464304) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -23349,197 +38357,477 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 14.2 + Time prior to 1st pass: 14.2 - Time after variat. SCF: 101.8 - Time prior to 1st pass: 101.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.2899009978 -5.26D+02 3.98D-03 1.10D-01 102.1 - d= 0,ls=0.0,diis 2 -526.2913354234 -1.43D-03 2.20D-04 3.45D-05 102.3 - d= 0,ls=0.0,diis 3 -526.2913369476 -1.52D-06 5.37D-05 5.21D-07 102.5 - d= 0,ls=0.0,diis 4 -526.2913369869 -3.93D-08 1.85D-05 1.26D-07 102.7 - d= 0,ls=0.0,diis 5 -526.2913370021 -1.52D-08 7.62D-07 2.07D-10 103.0 + d= 0,ls=0.0,diis 1 -526.2899009096 -5.26D+02 1.99D-03 2.74D-02 14.2 + 1.99D-03 2.74D-02 + d= 0,ls=0.0,diis 2 -526.2913353353 -1.43D-03 1.10D-04 8.63D-06 14.3 + 1.10D-04 8.63D-06 + d= 0,ls=0.0,diis 3 -526.2913369473 -1.61D-06 2.68D-05 1.30D-07 14.3 + 2.68D-05 1.30D-07 + d= 0,ls=0.0,diis 4 -526.2913369865 -3.93D-08 9.26D-06 3.15D-08 14.3 + 9.26D-06 3.15D-08 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -526.291337002146 - One electron energy = -728.035399028843 - Coulomb energy = 231.405920300294 - Exchange-Corr. energy = -29.661858273597 + Total DFT energy = -526.291336986546 + One electron energy = -728.037427721473 + Coulomb energy = 231.408108066097 + Exchange-Corr. energy = -29.662017331170 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 18.000000116493 + Numeric. integr. density = 18.000000116456 - Total iterative time = 1.1s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.162050D+02 - MO Center= 4.3D-18, 7.0D-18, 1.0D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.162050D+02 + MO Center= 4.3D-18, 8.2D-18, 2.7D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996038 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.155173D+01 - MO Center= 2.6D-17, 5.0D-17, -1.9D-16, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.155172D+01 + MO Center= -1.3D-15, -1.2D-15, -1.2D-15, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.047364 1 Ar s 1 -0.312445 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.008016D+00 - MO Center= -8.0D-17, 3.5D-17, 8.3D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-9.008007D+00 + MO Center= 1.6D-15, 3.6D-16, 7.3D-16, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.897734 1 Ar px 7 -0.365260 1 Ar pz - 6 -0.230781 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-9.008016D+00 - MO Center= 2.4D-17, -1.5D-17, 1.2D-16, r^2= 5.0D-02 + 5 0.889009 1 Ar px 7 0.404220 1 Ar pz + 6 0.197159 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-9.008007D+00 + MO Center= -1.1D-16, -2.5D-17, 2.4D-16, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.926143 1 Ar pz 5 0.363635 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-9.008016D+00 - MO Center= -6.2D-18, -2.4D-18, -9.7D-18, r^2= 5.0D-02 + 7 0.899156 1 Ar pz 5 -0.355564 1 Ar px + 6 -0.240199 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-9.008007D+00 + MO Center= -2.8D-16, 9.3D-16, 1.3D-16, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.967839 1 Ar py 5 0.233334 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-1.079997D+00 - MO Center= -1.2D-16, 1.5D-16, 2.4D-16, r^2= 6.6D-01 + 6 0.946591 1 Ar py 5 -0.275391 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.079992D+00 + MO Center= 1.9D-15, 1.8D-15, 1.8D-15, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.641284 1 Ar s 4 0.458899 1 Ar s + 3 0.641280 1 Ar s 4 0.458902 1 Ar s 2 0.396664 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.865813D-01 - MO Center= -3.4D-17, -1.7D-16, -9.2D-17, r^2= 9.4D-01 + + Vector 7 Occ=1.000000D+00 E=-4.865780D-01 + MO Center= -2.1D-15, -2.9D-15, 1.5D-15, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.786442 1 Ar py 12 0.326129 1 Ar py - 6 -0.306848 1 Ar py 10 0.161629 1 Ar pz - - Vector 8 Occ=2.000000D+00 E=-4.865813D-01 - MO Center= 2.6D-16, 9.6D-17, 1.1D-16, r^2= 9.4D-01 + 9 0.606062 1 Ar py 8 0.415994 1 Ar px + 10 -0.345936 1 Ar pz 12 0.251329 1 Ar py + 6 -0.236469 1 Ar py 11 0.172509 1 Ar px + 5 -0.162310 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-4.865780D-01 + MO Center= -3.1D-15, -1.3D-15, -5.8D-15, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.775199 1 Ar px 11 0.321467 1 Ar px - 5 -0.302461 1 Ar px 10 0.231294 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-4.865813D-01 - MO Center= -1.1D-16, 6.1D-17, 4.2D-17, r^2= 9.4D-01 + 10 0.703224 1 Ar pz 8 0.382368 1 Ar px + 13 0.291621 1 Ar pz 7 -0.274379 1 Ar pz + 11 0.158564 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-4.865780D-01 + MO Center= 4.4D-16, -7.0D-16, -5.4D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.761850 1 Ar pz 13 0.315931 1 Ar pz - 7 -0.297253 1 Ar pz 8 -0.209001 1 Ar px - 9 -0.189577 1 Ar py - - Vector 10 Occ=0.000000D+00 E= 4.980422D-01 - MO Center= -4.7D-16, 2.0D-15, 2.9D-17, r^2= 2.5D+00 + 8 0.583762 1 Ar px 9 -0.522894 1 Ar py + 11 0.242081 1 Ar px 5 -0.227768 1 Ar px + 12 -0.216839 1 Ar py 10 -0.214099 1 Ar pz + 6 0.204019 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.980444D-01 + MO Center= 4.3D-15, 3.3D-14, 1.5D-14, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.186035 1 Ar py 9 -1.043338 1 Ar py - 6 0.291984 1 Ar py 11 -0.232929 1 Ar px - 8 0.204904 1 Ar px - - Vector 11 Occ=0.000000D+00 E= 4.980422D-01 - MO Center= -9.3D-17, 4.6D-18, -2.0D-16, r^2= 2.5D+00 + 12 1.091340 1 Ar py 9 -0.960037 1 Ar py + 13 0.503641 1 Ar pz 10 -0.443046 1 Ar pz + 6 0.268672 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 4.980444D-01 + MO Center= 2.2D-14, -5.5D-15, 5.5D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.095369 1 Ar pz 10 -0.963580 1 Ar pz - 11 0.514219 1 Ar px 8 -0.452351 1 Ar px - 7 0.269664 1 Ar pz - - Vector 12 Occ=0.000000D+00 E= 4.980422D-01 - MO Center= 4.4D-17, -4.4D-17, -1.4D-17, r^2= 2.5D+00 + 11 1.139693 1 Ar px 8 -1.002572 1 Ar px + 13 0.291628 1 Ar pz 12 -0.285854 1 Ar py + 5 0.280576 1 Ar px 10 -0.256541 1 Ar pz + 9 0.251462 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 4.980444D-01 + MO Center= -1.7D-15, -1.8D-15, 4.3D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.070973 1 Ar px 8 -0.942120 1 Ar px - 13 -0.510982 1 Ar pz 10 0.449503 1 Ar pz - 5 0.263658 1 Ar px 12 0.239947 1 Ar py - 9 -0.211078 1 Ar py - - Vector 13 Occ=0.000000D+00 E= 6.078314D-01 - MO Center= 6.3D-16, -1.9D-15, 1.6D-16, r^2= 1.7D+00 + 13 1.061583 1 Ar pz 10 -0.933860 1 Ar pz + 12 -0.439232 1 Ar py 9 0.386386 1 Ar py + 11 -0.381807 1 Ar px 8 0.335871 1 Ar px + 7 0.261346 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 6.078345D-01 + MO Center= -2.2D-14, -2.3D-14, -2.3D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.961939 1 Ar s 3 -1.307406 1 Ar s + 4 1.961938 1 Ar s 3 -1.307406 1 Ar s 14 -0.270400 1 Ar dxx 17 -0.270400 1 Ar dyy 19 -0.270400 1 Ar dzz - - Vector 14 Occ=0.000000D+00 E= 1.032798D+00 - MO Center= -1.8D-18, -6.0D-17, 4.6D-18, r^2= 5.8D-01 + + Vector 14 Occ=0.000000D+00 E= 1.032802D+00 + MO Center= 3.3D-17, 1.1D-16, 2.9D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.614117 1 Ar dyz 15 -0.438526 1 Ar dxy - 14 0.256527 1 Ar dxx - - Vector 15 Occ=0.000000D+00 E= 1.032798D+00 - MO Center= 7.9D-17, 6.6D-18, 1.4D-16, r^2= 5.8D-01 + 19 0.987749 1 Ar dzz 17 -0.548555 1 Ar dyy + 14 -0.439194 1 Ar dxx 16 -0.171121 1 Ar dxz + 18 -0.160753 1 Ar dyz + + Vector 15 Occ=0.000000D+00 E= 1.032802D+00 + MO Center= 2.9D-16, 1.4D-16, -7.2D-19, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.409588 1 Ar dxz 15 0.942618 1 Ar dxy - 18 0.247063 1 Ar dyz - - Vector 16 Occ=0.000000D+00 E= 1.032798D+00 - MO Center= 4.3D-17, 1.6D-17, -3.0D-17, r^2= 5.8D-01 + 14 0.801142 1 Ar dxx 16 -0.716940 1 Ar dxz + 17 -0.678330 1 Ar dyy 15 -0.401480 1 Ar dxy + 18 -0.301207 1 Ar dyz + + Vector 16 Occ=0.000000D+00 E= 1.032802D+00 + MO Center= 6.0D-16, 1.6D-16, 4.0D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.158964 1 Ar dxy 16 -0.935889 1 Ar dxz - 14 0.507318 1 Ar dxx 19 -0.297662 1 Ar dzz - 17 -0.209656 1 Ar dyy - - Vector 17 Occ=0.000000D+00 E= 1.032798D+00 - MO Center= -3.1D-17, 3.8D-17, 5.4D-17, r^2= 5.8D-01 + 16 1.220861 1 Ar dxz 15 0.659317 1 Ar dxy + 18 0.505480 1 Ar dyz 17 -0.488013 1 Ar dyy + 14 0.405887 1 Ar dxx + + Vector 17 Occ=0.000000D+00 E= 1.032802D+00 + MO Center= 3.3D-16, 1.2D-16, -2.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.788544 1 Ar dxx 15 -0.751526 1 Ar dxy - 18 -0.567626 1 Ar dyz 19 -0.563959 1 Ar dzz - 16 0.363912 1 Ar dxz 17 -0.224585 1 Ar dyy - - Vector 18 Occ=0.000000D+00 E= 1.032798D+00 - MO Center= -3.5D-18, 8.2D-18, -1.1D-17, r^2= 5.8D-01 + 15 1.436274 1 Ar dxy 16 -0.914916 1 Ar dxz + 18 0.316095 1 Ar dyz + + Vector 18 Occ=0.000000D+00 E= 1.032802D+00 + MO Center= -1.6D-16, 1.4D-16, 4.7D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.940209 1 Ar dyy 19 -0.755795 1 Ar dzz - 14 -0.184414 1 Ar dxx - - Vector 19 Occ=0.000000D+00 E= 4.405503D+00 - MO Center= -6.3D-17, 3.7D-17, -4.6D-17, r^2= 6.4D-01 + 18 1.589971 1 Ar dyz 15 -0.579017 1 Ar dxy + 16 -0.359362 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.405509D+00 + MO Center= -2.0D-16, -1.8D-16, -2.0D-16, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.836891 1 Ar s 14 -2.023097 1 Ar dxx 17 -2.023097 1 Ar dyy 19 -2.023097 1 Ar dzz - 4 0.901921 1 Ar s 2 0.678074 1 Ar s + 4 0.901920 1 Ar s 2 0.678074 1 Ar s 1 -0.197590 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.162050D+02 + MO Center= 7.5D-18, 2.4D-18, 2.8D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996038 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.155172D+01 + MO Center= -1.2D-15, -1.3D-15, -1.1D-15, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047364 1 Ar s 1 -0.312445 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.008007D+00 + MO Center= -2.8D-16, 5.7D-17, 5.9D-16, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.908215 1 Ar pz 5 -0.399324 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-9.008007D+00 + MO Center= -1.2D-16, 2.4D-16, -1.0D-16, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.857709 1 Ar py 5 -0.426714 1 Ar px + 7 -0.273592 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-9.008007D+00 + MO Center= 1.7D-15, 1.0D-15, 5.6D-16, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.806881 1 Ar px 6 0.498648 1 Ar py + 7 0.304787 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.079992D+00 + MO Center= 1.8D-15, 2.1D-15, 1.8D-15, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.641280 1 Ar s 4 0.458902 1 Ar s + 2 0.396664 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.865780D-01 + MO Center= -3.2D-15, -4.4D-15, -5.1D-15, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.580535 1 Ar pz 9 0.451432 1 Ar py + 8 0.345286 1 Ar px 13 0.240743 1 Ar pz + 7 -0.226509 1 Ar pz 12 0.187205 1 Ar py + 6 -0.176136 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-4.865780D-01 + MO Center= -6.5D-16, -9.6D-16, 8.6D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.556698 1 Ar pz 9 0.551068 1 Ar py + 13 -0.230858 1 Ar pz 12 0.228523 1 Ar py + 7 0.217208 1 Ar pz 6 -0.215012 1 Ar py + 8 0.215512 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-4.865780D-01 + MO Center= -1.1D-15, 2.9D-16, -2.5D-17, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.703112 1 Ar px 9 -0.390599 1 Ar py + 11 0.291574 1 Ar px 5 -0.274335 1 Ar px + 12 -0.161978 1 Ar py 6 0.152401 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.980444D-01 + MO Center= -3.3D-15, 1.2D-14, -2.5D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.146718 1 Ar py 9 -1.008752 1 Ar py + 11 -0.310724 1 Ar px 6 0.282305 1 Ar py + 8 0.273340 1 Ar px 13 -0.232696 1 Ar pz + 10 0.204700 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.980444D-01 + MO Center= 3.3D-15, 7.1D-15, 3.1D-14, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.172884 1 Ar pz 10 -1.031770 1 Ar pz + 7 0.288747 1 Ar pz 12 0.272191 1 Ar py + 9 -0.239442 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 4.980444D-01 + MO Center= 2.4D-14, 5.7D-15, -4.1D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.163269 1 Ar px 8 -1.023312 1 Ar px + 5 0.286380 1 Ar px 12 0.276784 1 Ar py + 9 -0.243483 1 Ar py 13 -0.189356 1 Ar pz + 10 0.166574 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 6.078345D-01 + MO Center= -2.2D-14, -2.2D-14, -2.2D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.961938 1 Ar s 3 -1.307406 1 Ar s + 14 -0.270400 1 Ar dxx 17 -0.270400 1 Ar dyy + 19 -0.270400 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.032802D+00 + MO Center= 2.0D-17, 1.8D-16, 5.5D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.995966 1 Ar dzz 17 -0.573552 1 Ar dyy + 14 -0.422413 1 Ar dxx + + Vector 15 Occ=0.000000D+00 E= 1.032802D+00 + MO Center= 2.2D-16, 2.9D-16, -5.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.905417 1 Ar dxx 17 -0.818179 1 Ar dyy + + Vector 16 Occ=0.000000D+00 E= 1.032802D+00 + MO Center= 1.7D-16, -1.7D-17, 1.8D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.562735 1 Ar dxy 16 -0.705286 1 Ar dxz + 18 0.241535 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.032802D+00 + MO Center= -3.7D-17, 3.7D-16, 2.0D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.708958 1 Ar dyz 15 -0.278481 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.032802D+00 + MO Center= 8.7D-17, 1.6D-16, 3.7D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.579790 1 Ar dxz 15 0.692092 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.405509D+00 + MO Center= -1.9D-16, -1.8D-16, -1.9D-16, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.836891 1 Ar s 14 -2.023097 1 Ar dxx + 17 -2.023097 1 Ar dyy 19 -2.023097 1 Ar dzz + 4 0.901920 1 Ar s 2 0.678074 1 Ar s + 1 -0.197590 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.2s wall: 1.2s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 7 9 10 + overlap 1.000 1.000 0.946 0.944 0.897 1.000 0.934 0.914 0.968 0.743 + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 14 15 18 16 17 19 + overlap 0.813 0.735 1.000 0.988 0.842 0.798 0.989 0.964 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.81E-4 1.82E-4 1.82E-4 4.55E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.37E-2 2.40E-2 2.54E-2 2.54E-2 2.54E-2 2.54E-2 0.0 0.0 0.0 +dft: xc 4 4 4 4.80E-2 4.87E-2 4.90E-2 5.07E-2 5.07E-2 5.07E-2 1.27E-2 0.0 0.0 0.0 +dft:xcrho 28 38 52 7.00E-3 7.25E-3 8.00E-3 9.29E-3 9.58E-3 9.83E-3 1.89E-4 0.0 0.0 0.0 +dft:tabcd 28 38 52 5.00E-3 6.50E-3 8.00E-3 6.89E-3 7.09E-3 7.57E-3 1.46E-4 0.0 0.0 0.0 +dft:ebf 28 38 52 4.00E-3 5.50E-3 7.00E-3 4.59E-3 4.65E-3 4.75E-3 9.14E-5 0.0 0.0 0.0 +dft:excf 28 38 52 7.00E-3 8.50E-3 9.00E-3 6.26E-3 6.39E-3 6.54E-3 1.26E-4 0.0 0.0 0.0 +dft:diag 9 9 9 1.00E-3 1.75E-3 2.00E-3 5.88E-4 6.20E-4 6.32E-4 7.02E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.88E-5 3.09E-5 3.29E-5 8.23E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 7.66E-4 7.68E-4 7.69E-4 9.62E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 2.72E-3 2.72E-3 2.72E-3 6.80E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 4.80E-2 4.87E-2 4.90E-2 5.12E-2 5.12E-2 5.12E-2 1.28E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 2.00E-3 2.00E-3 2.00E-3 1.70E-3 1.76E-3 1.79E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 8.00E-3 1.00E-2 9.82E-3 9.86E-3 9.88E-3 9.88E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.00E-2 8.65E-2 9.00E-2 9.35E-2 9.35E-2 9.35E-2 9.35E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.80E-2 9.42E-2 9.70E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.54D+02 + with a timing overhead of 1.02D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.500000 + 2 T T T F F 1.000000 0.500000 + 3 F F F T F 0.000000 0.500000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F T 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -23557,12 +38845,15 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Becke 1988 Exchange Functional 0.500 non-local + Lee-Yang-Parr Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -23574,7 +38865,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23589,7 +38880,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -23598,18 +38889,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.50000000 Hartree-Fock Exchange - 1.00000000 BHLYP (BHANDHLYP, Gaussian inc.) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -23618,192 +38903,473 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 14.3 + Time prior to 1st pass: 14.3 - Time after variat. SCF: 103.1 - Time prior to 1st pass: 103.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4703136705 -5.27D+02 3.62D-03 5.01D-02 103.3 - d= 0,ls=0.0,diis 2 -527.4713052162 -9.92D-04 1.20D-03 2.13D-04 103.5 - d= 0,ls=0.0,diis 3 -527.4713282828 -2.31D-05 4.14D-04 7.13D-05 103.8 - d= 0,ls=0.0,diis 4 -527.4713366299 -8.35D-06 1.29D-05 5.84D-08 104.0 - d= 0,ls=0.0,diis 5 -527.4713366358 -5.91D-09 7.93D-07 1.58D-10 104.3 + d= 0,ls=0.0,diis 1 -527.4703135660 -5.27D+02 1.81D-03 1.25D-02 14.4 + 1.81D-03 1.25D-02 + d= 0,ls=0.0,diis 2 -527.4713051133 -9.92D-04 6.01D-04 5.32D-05 14.4 + 6.01D-04 5.32D-05 + d= 0,ls=0.0,diis 3 -527.4713282830 -2.32D-05 2.07D-04 1.78D-05 14.4 + 2.07D-04 1.78D-05 + d= 0,ls=0.0,diis 4 -527.4713366295 -8.35D-06 6.47D-06 1.46D-08 14.4 + 6.47D-06 1.46D-08 + d= 0,ls=0.0,diis 5 -527.4713366354 -5.91D-09 3.97D-07 3.96D-11 14.5 + 3.97D-07 3.96D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.471336635785 - One electron energy = -728.200955547854 - Coulomb energy = 231.587814318683 - Exchange-Corr. energy = -30.858195406615 + Total DFT energy = -527.471336635435 + One electron energy = -728.200955492757 + Coulomb energy = 231.587814259706 + Exchange-Corr. energy = -30.858195402384 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000114708 - Total iterative time = 1.2s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.164534D+02 - MO Center= 5.5D-18, 1.6D-18, 1.2D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.164534D+02 + MO Center= -1.3D-19, 1.3D-18, -2.4D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996298 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.159114D+01 - MO Center= 8.7D-20, -2.2D-17, -2.4D-17, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.159114D+01 + MO Center= -6.6D-17, -5.9D-17, -3.6D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.048613 1 Ar s 1 -0.312288 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.033322D+00 - MO Center= 1.9D-17, 3.6D-18, -1.6D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-9.033322D+00 + MO Center= 2.9D-17, 8.6D-19, -1.6D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.978055 1 Ar px 7 0.150225 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-9.033322D+00 - MO Center= -2.8D-19, 6.3D-19, -9.7D-18, r^2= 5.0D-02 + 5 0.954429 1 Ar px 6 0.220262 1 Ar py + 7 -0.183746 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-9.033322D+00 + MO Center= 1.5D-17, 4.0D-17, 5.5D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.879832 1 Ar py 7 0.434781 1 Ar pz - 5 -0.173420 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-9.033322D+00 - MO Center= 4.8D-18, -6.6D-18, -9.0D-18, r^2= 5.0D-02 + 7 0.925946 1 Ar pz 6 0.355798 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-9.033322D+00 + MO Center= -2.2D-17, 5.7D-18, -7.4D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.884087 1 Ar pz 6 -0.452831 1 Ar py - - Vector 6 Occ=2.000000D+00 E=-1.094038D+00 - MO Center= -2.0D-16, -2.5D-16, -2.2D-17, r^2= 6.5D-01 + 6 0.904492 1 Ar py 7 -0.319491 1 Ar pz + 5 -0.270246 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.094038D+00 + MO Center= -1.6D-16, -5.3D-17, 2.4D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.646135 1 Ar s 4 0.453881 1 Ar s 2 0.395834 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.978790D-01 - MO Center= 1.1D-16, 1.2D-16, -6.1D-17, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-4.978790D-01 + MO Center= 1.6D-17, 7.4D-17, -1.1D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.809283 1 Ar py 12 0.332091 1 Ar py - 6 -0.314971 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-4.978790D-01 - MO Center= 1.8D-16, 1.1D-16, 6.3D-17, r^2= 9.3D-01 + 9 0.580905 1 Ar py 8 0.478810 1 Ar px + 10 -0.311504 1 Ar pz 12 0.238376 1 Ar py + 6 -0.226087 1 Ar py 11 0.196481 1 Ar px + 5 -0.186352 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-4.978790D-01 + MO Center= -6.2D-17, 7.6D-18, 9.7D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.795770 1 Ar px 11 0.326546 1 Ar px - 5 -0.309711 1 Ar px 10 0.164914 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-4.978790D-01 - MO Center= -9.8D-17, -6.5D-17, 3.2D-17, r^2= 9.3D-01 + 9 0.535863 1 Ar py 10 0.533710 1 Ar pz + 8 -0.302901 1 Ar px 12 0.219893 1 Ar py + 13 0.219009 1 Ar pz 6 -0.208556 1 Ar py + 7 -0.207718 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-4.978790D-01 + MO Center= -4.8D-17, 5.4D-17, 3.7D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.795486 1 Ar pz 13 0.326430 1 Ar pz - 7 -0.309601 1 Ar pz 8 -0.159499 1 Ar px - + 8 0.585437 1 Ar px 10 0.530908 1 Ar pz + 11 0.240235 1 Ar px 5 -0.227850 1 Ar px + 13 0.217859 1 Ar pz 7 -0.206628 1 Ar pz + 9 -0.197852 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.857122D-01 - MO Center= 7.1D-18, 2.9D-16, -4.0D-17, r^2= 2.5D+00 + MO Center= -2.4D-17, 9.1D-17, 4.8D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.205903 1 Ar py 9 -1.058461 1 Ar py - 6 0.295577 1 Ar py - + 11 0.879418 1 Ar px 12 -0.827561 1 Ar py + 8 -0.771894 1 Ar px 9 0.726378 1 Ar py + 5 0.215553 1 Ar px 6 -0.202842 1 Ar py + Vector 11 Occ=0.000000D+00 E= 4.857122D-01 - MO Center= -5.5D-16, -1.5D-16, -1.4D-16, r^2= 2.5D+00 + MO Center= -1.5D-15, -1.5D-15, -5.3D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.158996 1 Ar px 8 -1.017289 1 Ar px - 13 0.334811 1 Ar pz 10 -0.293875 1 Ar pz - 5 0.284079 1 Ar px - + 12 0.840455 1 Ar py 11 0.822534 1 Ar px + 9 -0.737695 1 Ar py 8 -0.721965 1 Ar px + 13 0.290640 1 Ar pz 10 -0.255105 1 Ar pz + 6 0.206002 1 Ar py 5 0.201610 1 Ar px + Vector 12 Occ=0.000000D+00 E= 4.857122D-01 - MO Center= 1.4D-16, -3.7D-18, -3.0D-16, r^2= 2.5D+00 + MO Center= 6.0D-17, 2.6D-16, -1.1D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.162446 1 Ar pz 10 -1.020317 1 Ar pz - 11 -0.339042 1 Ar px 8 0.297588 1 Ar px - 7 0.284925 1 Ar pz - + 13 1.172076 1 Ar pz 10 -1.028770 1 Ar pz + 7 0.287285 1 Ar pz 12 -0.276001 1 Ar py + 9 0.242255 1 Ar py + Vector 13 Occ=0.000000D+00 E= 5.979193D-01 - MO Center= 5.1D-16, -1.6D-16, 4.5D-16, r^2= 1.7D+00 + MO Center= 1.4D-15, 1.1D-15, 1.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.962947 1 Ar s 3 -1.306632 1 Ar s 14 -0.269874 1 Ar dxx 17 -0.269874 1 Ar dyy 19 -0.269874 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.020787D+00 - MO Center= -4.3D-17, -6.7D-17, -7.1D-17, r^2= 5.8D-01 + MO Center= 5.5D-18, -3.5D-17, 4.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.909619 1 Ar dzz 18 0.585290 1 Ar dyz - 14 -0.534990 1 Ar dxx 17 -0.374628 1 Ar dyy - 16 0.348240 1 Ar dxz 15 -0.168017 1 Ar dxy - + 19 0.909897 1 Ar dzz 17 -0.811560 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 1.020787D+00 - MO Center= -4.4D-17, 2.7D-16, -4.7D-17, r^2= 5.8D-01 + MO Center= -1.5D-16, -1.1D-16, 8.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.620732 1 Ar dxy 16 -0.438543 1 Ar dxz - 18 0.408463 1 Ar dyz - + 14 0.994904 1 Ar dxx 17 -0.582944 1 Ar dyy + 19 -0.411960 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 1.020787D+00 - MO Center= 4.6D-17, 5.2D-17, -1.1D-16, r^2= 5.8D-01 + MO Center= -2.6D-18, 9.1D-17, -1.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.264932 1 Ar dxz 18 -1.015139 1 Ar dyz - 15 0.586581 1 Ar dxy - + 15 1.711931 1 Ar dxy 16 -0.239546 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 1.020787D+00 - MO Center= -7.4D-17, -1.1D-16, 1.9D-16, r^2= 5.8D-01 + MO Center= 1.0D-16, 1.1D-16, 1.5D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.207159 1 Ar dyz 16 1.041624 1 Ar dxz - 19 -0.382167 1 Ar dzz 14 0.259959 1 Ar dxx - + 16 1.259035 1 Ar dxz 18 1.162820 1 Ar dyz + 15 0.248220 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 1.020787D+00 - MO Center= 9.2D-17, -1.1D-16, -7.8D-18, r^2= 5.8D-01 + MO Center= 4.6D-17, -5.1D-17, -1.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.917609 1 Ar dyy 14 -0.801399 1 Ar dxx - + 18 -1.277285 1 Ar dyz 16 1.163899 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.391222D+00 - MO Center= -5.1D-17, 7.5D-18, -5.2D-17, r^2= 6.4D-01 + MO Center= -3.0D-17, -2.6D-17, -1.1D-17, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.836298 1 Ar s 14 -2.023150 1 Ar dxx 17 -2.023150 1 Ar dyy 19 -2.023150 1 Ar dzz 4 0.902265 1 Ar s 2 0.676637 1 Ar s 1 -0.196853 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.164534D+02 + MO Center= 1.4D-19, -1.2D-18, 6.4D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996298 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.159114D+01 + MO Center= 5.0D-17, 4.7D-17, 5.0D-17, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.048613 1 Ar s 1 -0.312288 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.033322D+00 + MO Center= 1.1D-17, 1.2D-17, 3.5D-18, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.814266 1 Ar px 6 -0.558651 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-9.033322D+00 + MO Center= -3.5D-17, -1.3D-17, 2.5D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.752135 1 Ar py 7 -0.487736 1 Ar pz + 5 0.435453 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-9.033322D+00 + MO Center= -2.8D-17, -1.6D-17, -8.5D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.858623 1 Ar pz 5 0.374920 1 Ar px + 6 0.339728 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-1.094038D+00 + MO Center= 6.4D-17, -2.3D-17, -2.1D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.646135 1 Ar s 4 0.453881 1 Ar s + 2 0.395834 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.978790D-01 + MO Center= 5.9D-18, 1.0D-16, 1.6D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.645416 1 Ar py 10 -0.438658 1 Ar pz + 12 0.264848 1 Ar py 6 -0.251194 1 Ar py + 8 -0.234014 1 Ar px 13 -0.180005 1 Ar pz + 7 0.170725 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-4.978790D-01 + MO Center= -2.4D-17, 1.6D-16, 6.7D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.686464 1 Ar pz 9 0.416219 1 Ar py + 13 0.281692 1 Ar pz 7 -0.267170 1 Ar pz + 12 0.170797 1 Ar py 6 -0.161991 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-4.978790D-01 + MO Center= -7.1D-17, -9.9D-17, 3.2D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.767925 1 Ar px 11 0.315120 1 Ar px + 5 -0.298874 1 Ar px 9 0.271929 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.857122D-01 + MO Center= -1.2D-16, 1.7D-16, -6.6D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.163064 1 Ar pz 10 -1.020860 1 Ar pz + 7 0.285077 1 Ar pz 12 -0.273214 1 Ar py + 9 0.239809 1 Ar py 11 0.200082 1 Ar px + 8 -0.175619 1 Ar px + + Vector 11 Occ=0.000000D+00 E= 4.857122D-01 + MO Center= 1.1D-15, -1.1D-15, -5.0D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.843643 1 Ar px 12 -0.802691 1 Ar py + 8 -0.740494 1 Ar px 9 0.704549 1 Ar py + 13 -0.333692 1 Ar pz 10 0.292892 1 Ar pz + 5 0.206784 1 Ar px 6 -0.196746 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 4.857122D-01 + MO Center= -7.1D-16, -7.9D-16, -7.3D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.865123 1 Ar py 11 0.845950 1 Ar px + 9 -0.759347 1 Ar py 8 -0.742518 1 Ar px + 6 0.212049 1 Ar py 5 0.207349 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 5.979193D-01 + MO Center= -3.1D-16, 1.7D-15, 1.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.962947 1 Ar s 3 -1.306632 1 Ar s + 14 -0.269874 1 Ar dxx 17 -0.269874 1 Ar dyy + 19 -0.269874 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.020787D+00 + MO Center= 2.5D-18, 8.5D-17, -1.7D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.911319 1 Ar dzz 17 -0.807276 1 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.020787D+00 + MO Center= -6.9D-18, 8.6D-17, 3.2D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.979916 1 Ar dxx 17 -0.586899 1 Ar dyy + 19 -0.393016 1 Ar dzz 16 0.248294 1 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 1.020787D+00 + MO Center= 2.4D-17, -4.8D-18, -4.2D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.639943 1 Ar dxz 18 -0.433492 1 Ar dyz + 15 0.202800 1 Ar dxy 14 -0.162827 1 Ar dxx + + Vector 17 Occ=0.000000D+00 E= 1.020787D+00 + MO Center= 3.2D-17, -9.3D-17, 4.8D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.592798 1 Ar dxy 18 -0.581013 1 Ar dyz + 16 -0.352666 1 Ar dxz + + Vector 18 Occ=0.000000D+00 E= 1.020787D+00 + MO Center= 7.5D-17, 2.3D-17, 2.1D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.562999 1 Ar dyz 15 0.649439 1 Ar dxy + 16 0.349554 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.391222D+00 + MO Center= -2.8D-17, 1.2D-17, -2.0D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.836298 1 Ar s 14 -2.023150 1 Ar dxx + 17 -2.023150 1 Ar dyy 19 -2.023150 1 Ar dzz + 4 0.902265 1 Ar s 2 0.676637 1 Ar s + 1 -0.196853 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.3s wall: 1.3s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 8 7 11 + overlap 1.000 1.000 0.683 0.958 0.723 1.000 0.796 0.951 0.750 0.980 + alpha 11 12 13 14 15 16 17 18 19 + beta 12 10 13 14 15 17 18 16 19 + overlap 0.981 0.962 1.000 1.000 0.985 0.958 0.807 0.829 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.28E-4 2.30E-4 2.31E-4 4.62E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.40E-2 2.40E-2 2.54E-2 2.54E-2 2.54E-2 2.54E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.13 0.13 0.13 0.13 0.13 0.13 2.61E-2 0.0 0.0 0.0 +dft:xcrho 30 47 60 2.60E-2 2.80E-2 2.90E-2 2.72E-2 2.82E-2 2.90E-2 4.84E-4 0.0 0.0 0.0 +dft:tabcd 30 47 60 3.50E-2 4.00E-2 4.40E-2 3.80E-2 3.91E-2 4.06E-2 6.77E-4 0.0 0.0 0.0 +dft:ebf 30 47 60 1.30E-2 1.62E-2 2.00E-2 1.68E-2 1.75E-2 1.85E-2 3.08E-4 0.0 0.0 0.0 +dft:excf 30 47 60 9.00E-3 1.20E-2 1.50E-2 1.15E-2 1.20E-2 1.27E-2 2.12E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 7.08E-4 7.09E-4 7.09E-4 6.45E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.89E-5 4.04E-5 4.39E-5 8.77E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 9.77E-4 9.78E-4 9.79E-4 9.79E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.42E-3 3.42E-3 3.42E-3 6.84E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.13 0.13 0.13 0.13 0.13 0.13 2.62E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 2.13E-3 2.20E-3 2.22E-3 2.92E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 7.25E-3 1.00E-2 9.68E-3 9.71E-3 9.73E-3 9.73E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.16 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft:total 1 1 1 0.17 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 1.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F T 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 T T F F F 1.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -23821,12 +39387,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + BOP Method XC Functional + Becke 1988 Exchange Functional 1.000 + OP_Becke88 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -23838,7 +39405,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23853,7 +39420,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -23862,17 +39429,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 BOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -23881,193 +39443,468 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 14.5 + Time prior to 1st pass: 14.5 - Time after variat. SCF: 104.4 - Time prior to 1st pass: 104.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4408033300 -5.27D+02 6.97D-03 1.97D-01 104.6 - d= 0,ls=0.0,diis 2 -527.4442981579 -3.49D-03 3.02D-03 1.08D-03 104.8 - d= 0,ls=0.0,diis 3 -527.4443449010 -4.67D-05 1.38D-03 7.46D-04 105.0 - d= 0,ls=0.0,diis 4 -527.4444403959 -9.55D-05 2.67D-05 2.60D-07 105.2 - d= 0,ls=0.0,diis 5 -527.4444404329 -3.70D-08 1.45D-08 6.39D-14 105.4 + d= 0,ls=0.0,diis 1 -527.4408031220 -5.27D+02 3.48D-03 4.92D-02 14.5 + 3.48D-03 4.92D-02 + d= 0,ls=0.0,diis 2 -527.4442979510 -3.49D-03 1.51D-03 2.71D-04 14.6 + 1.51D-03 2.71D-04 + d= 0,ls=0.0,diis 3 -527.4443449017 -4.70D-05 6.92D-04 1.87D-04 14.6 + 6.92D-04 1.87D-04 + d= 0,ls=0.0,diis 4 -527.4444403956 -9.55D-05 1.34D-05 6.49D-08 14.6 + 1.34D-05 6.49D-08 + d= 0,ls=0.0,diis 5 -527.4444404325 -3.69D-08 6.82D-09 1.43D-14 14.6 + 6.82D-09 1.43D-14 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.444440432905 - One electron energy = -728.151510647724 - Coulomb energy = 231.524170584630 - Exchange-Corr. energy = -30.817100369811 + Total DFT energy = -527.444440432478 + One electron energy = -728.151510514029 + Coulomb energy = 231.524170440689 + Exchange-Corr. energy = -30.817100359139 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000114026 - Total iterative time = 1.1s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.142542D+02 - MO Center= 4.3D-20, 1.9D-18, -2.3D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.142542D+02 + MO Center= -9.9D-19, 1.6D-18, -2.5D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996264 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.082667D+01 - MO Center= -1.1D-16, -1.2D-16, 1.4D-16, r^2= 5.8D-02 + + Vector 2 Occ=1.000000D+00 E=-1.082667D+01 + MO Center= -5.9D-17, -4.8D-18, 1.5D-18, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.044580 1 Ar s 1 -0.310816 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.452603D+00 - MO Center= 4.9D-17, 3.1D-17, -1.7D-18, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.452603D+00 + MO Center= 7.3D-17, -1.2D-17, -1.3D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.868514 1 Ar px 7 0.421234 1 Ar pz - 6 0.242087 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-8.452603D+00 - MO Center= 7.3D-17, -1.9D-17, -9.4D-17, r^2= 5.0D-02 + 5 0.941550 1 Ar px 6 0.319574 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.452603D+00 + MO Center= 1.3D-17, 2.0D-17, 1.4D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.840384 1 Ar pz 5 -0.475002 1 Ar px - 6 0.241843 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-8.452603D+00 - MO Center= -4.7D-17, 1.3D-16, -7.5D-17, r^2= 5.0D-02 + 7 0.906959 1 Ar pz 6 -0.398373 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.452603D+00 + MO Center= -7.3D-18, 8.9D-18, 1.6D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.934487 1 Ar py 7 -0.326614 1 Ar pz - - Vector 6 Occ=2.000000D+00 E=-8.735777D-01 - MO Center= -3.4D-16, 3.6D-17, -1.8D-16, r^2= 6.5D-01 + 6 0.854126 1 Ar py 7 0.407516 1 Ar pz + 5 -0.307830 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-8.735777D-01 + MO Center= 2.8D-17, 2.6D-16, -1.4D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.653856 1 Ar s 4 0.451097 1 Ar s 2 0.400977 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-3.688230D-01 - MO Center= 3.7D-16, 3.2D-17, 4.5D-17, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-3.688230D-01 + MO Center= -3.3D-17, -5.9D-17, -1.1D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.814204 1 Ar px 11 0.332771 1 Ar px - 5 -0.319407 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-3.688230D-01 - MO Center= 6.1D-17, -3.1D-17, 1.0D-16, r^2= 9.3D-01 + 9 0.805921 1 Ar py 12 0.329385 1 Ar py + 6 -0.316158 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.688230D-01 + MO Center= -6.1D-17, 1.2D-16, 4.2D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.681937 1 Ar py 10 -0.447283 1 Ar pz - 12 0.278713 1 Ar py 6 -0.267520 1 Ar py - 13 -0.182808 1 Ar pz 7 0.175466 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-3.688230D-01 - MO Center= 3.1D-17, 1.4D-16, -2.7D-17, r^2= 9.3D-01 + 10 0.676849 1 Ar pz 8 -0.438197 1 Ar px + 13 0.276633 1 Ar pz 7 -0.265524 1 Ar pz + 11 -0.179094 1 Ar px 5 0.171902 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-3.688230D-01 + MO Center= 1.1D-16, 3.9D-16, 1.1D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.680976 1 Ar pz 9 0.446341 1 Ar py - 13 0.278320 1 Ar pz 7 -0.267142 1 Ar pz - 12 0.182423 1 Ar py 6 -0.175097 1 Ar py - + 8 0.682194 1 Ar px 10 0.446207 1 Ar pz + 11 0.278817 1 Ar px 5 -0.267620 1 Ar px + 13 0.182368 1 Ar pz 7 -0.175044 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 4.022315D-01 - MO Center= -2.5D-15, -1.0D-16, 2.2D-17, r^2= 2.5D+00 + MO Center= 5.5D-17, -8.0D-17, -2.5D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.210679 1 Ar px 8 -1.061720 1 Ar px - 5 0.298415 1 Ar px - + 13 1.210028 1 Ar pz 10 -1.061148 1 Ar pz + 7 0.298255 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 4.022315D-01 - MO Center= 1.7D-17, -1.1D-15, -1.0D-15, r^2= 2.5D+00 + MO Center= -8.8D-17, -1.3D-15, 8.1D-18, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.906697 1 Ar py 13 0.803656 1 Ar pz - 9 -0.795138 1 Ar py 10 -0.704776 1 Ar pz - 6 0.223488 1 Ar py 7 0.198090 1 Ar pz - + 12 1.208191 1 Ar py 9 -1.059537 1 Ar py + 6 0.297802 1 Ar py + Vector 12 Occ=0.000000D+00 E= 4.022315D-01 - MO Center= -1.1D-16, 2.6D-15, -2.9D-15, r^2= 2.5D+00 + MO Center= -3.0D-15, 2.3D-16, -1.5D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.906297 1 Ar pz 12 -0.802788 1 Ar py - 10 -0.794788 1 Ar pz 9 0.704014 1 Ar py - 7 0.223389 1 Ar pz 6 -0.197876 1 Ar py - + 11 1.207002 1 Ar px 8 -1.058495 1 Ar px + 5 0.297509 1 Ar px + Vector 13 Occ=0.000000D+00 E= 5.002031D-01 - MO Center= 2.6D-15, -1.3D-15, 3.9D-15, r^2= 1.7D+00 + MO Center= 2.8D-15, 1.2D-15, 2.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.956637 1 Ar s 3 -1.335766 1 Ar s 14 -0.253769 1 Ar dxx 17 -0.253769 1 Ar dyy 19 -0.253769 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.630383D-01 - MO Center= -5.3D-17, -1.0D-17, 1.2D-17, r^2= 5.8D-01 + MO Center= -7.8D-17, -6.4D-18, 3.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.283035 1 Ar dxz 15 -1.148908 1 Ar dxy - + 19 0.999065 1 Ar dzz 14 -0.505102 1 Ar dxx + 17 -0.493964 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 8.630383D-01 - MO Center= 1.0D-17, 1.4D-16, 4.9D-17, r^2= 5.8D-01 + MO Center= 7.7D-17, -1.2D-16, -2.3D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.267991 1 Ar dxy 16 1.094445 1 Ar dxz - 18 -0.422780 1 Ar dyz - + 17 -0.867291 1 Ar dyy 14 0.861921 1 Ar dxx + Vector 16 Occ=0.000000D+00 E= 8.630383D-01 - MO Center= 4.8D-17, 8.3D-17, 1.6D-16, r^2= 5.8D-01 + MO Center= -6.0D-17, -2.4D-16, -1.3D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.669124 1 Ar dyz 16 0.387437 1 Ar dxz - 15 0.216603 1 Ar dxy - + 15 1.118794 1 Ar dxy 18 1.029366 1 Ar dyz + 16 0.823531 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 8.630383D-01 - MO Center= -2.5D-17, -3.7D-18, -1.7D-16, r^2= 5.8D-01 + MO Center= 1.7D-16, -1.1D-16, 1.0D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.911213 1 Ar dzz 14 -0.801854 1 Ar dxx - + 16 1.511236 1 Ar dxz 18 -0.709177 1 Ar dyz + 15 -0.460080 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 8.630383D-01 - MO Center= 1.6D-16, 1.0D-16, -9.1D-17, r^2= 5.8D-01 + MO Center= -8.2D-17, 1.0D-17, 3.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.991421 1 Ar dyy 14 -0.587515 1 Ar dxx - 19 -0.403906 1 Ar dzz - + 15 1.236482 1 Ar dxy 18 -1.197126 1 Ar dyz + 16 -0.186674 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.143238D+00 - MO Center= -2.0D-16, -1.7D-17, 6.8D-18, r^2= 6.5D-01 + MO Center= 4.7D-17, 3.8D-18, -2.7D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.825051 1 Ar s 14 -2.025279 1 Ar dxx 17 -2.025279 1 Ar dyy 19 -2.025279 1 Ar dzz 4 0.917241 1 Ar s 2 0.679834 1 Ar s 1 -0.197389 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.142542D+02 + MO Center= 1.2D-18, -1.0D-18, 1.4D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996264 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.082667D+01 + MO Center= 3.4D-17, -4.4D-17, -2.5D-17, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044580 1 Ar s 1 -0.310816 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.452603D+00 + MO Center= -3.1D-17, 6.8D-18, 3.5D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.742543 1 Ar px 7 -0.615209 1 Ar pz + 6 -0.245987 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.452603D+00 + MO Center= 1.5D-18, 2.1D-17, 1.2D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.949647 1 Ar py 5 0.296761 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.452603D+00 + MO Center= -3.3D-17, 3.1D-18, -1.3D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.781931 1 Ar pz 5 0.592388 1 Ar px + 6 -0.167396 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-8.735777D-01 + MO Center= -4.0D-17, 4.8D-16, -2.1D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.653856 1 Ar s 4 0.451097 1 Ar s + 2 0.400977 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-3.688230D-01 + MO Center= 6.1D-17, 1.2D-16, 6.2D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.788884 1 Ar pz 13 0.322422 1 Ar pz + 7 -0.309474 1 Ar pz 8 0.184711 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-3.688230D-01 + MO Center= 1.8D-16, -1.3D-16, -7.1D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.599819 1 Ar px 9 -0.547344 1 Ar py + 11 0.245150 1 Ar px 5 -0.235305 1 Ar px + 12 -0.223703 1 Ar py 6 0.214720 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-3.688230D-01 + MO Center= -1.2D-16, -1.7D-16, -9.4D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.597386 1 Ar py 8 0.520789 1 Ar px + 12 0.244156 1 Ar py 6 -0.234351 1 Ar py + 11 0.212850 1 Ar px 5 -0.204302 1 Ar px + 10 -0.192434 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 4.022315D-01 + MO Center= 1.8D-16, -9.2D-17, 3.2D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.181670 1 Ar pz 10 -1.036280 1 Ar pz + 7 0.291265 1 Ar pz 12 -0.190128 1 Ar py + 11 0.188590 1 Ar px 9 0.166735 1 Ar py + 8 -0.165386 1 Ar px + + Vector 11 Occ=0.000000D+00 E= 4.022315D-01 + MO Center= -5.2D-16, 3.4D-16, 6.0D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.962116 1 Ar px 8 -0.843739 1 Ar px + 12 -0.687467 1 Ar py 9 0.602882 1 Ar py + 13 -0.264162 1 Ar pz 5 0.237148 1 Ar px + 10 0.231660 1 Ar pz 6 -0.169451 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 4.022315D-01 + MO Center= -2.9D-16, -3.5D-16, -1.2D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.979439 1 Ar py 9 -0.858931 1 Ar py + 11 0.711917 1 Ar px 8 -0.624324 1 Ar px + 6 0.241418 1 Ar py 5 0.175477 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 5.002031D-01 + MO Center= 5.6D-16, 1.2D-16, -4.6D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.956637 1 Ar s 3 -1.335766 1 Ar s + 14 -0.253769 1 Ar dxx 17 -0.253769 1 Ar dyy + 19 -0.253769 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.630383D-01 + MO Center= 2.1D-17, -6.7D-18, -2.3D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.988675 1 Ar dzz 17 -0.595316 1 Ar dyy + 14 -0.393359 1 Ar dxx + + Vector 15 Occ=0.000000D+00 E= 8.630383D-01 + MO Center= 1.8D-16, -2.8D-16, -1.2D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.792142 1 Ar dxx 17 -0.730904 1 Ar dyy + 15 -0.595219 1 Ar dxy 16 -0.424342 1 Ar dxz + 18 0.367054 1 Ar dyz + + Vector 16 Occ=0.000000D+00 E= 8.630383D-01 + MO Center= 7.7D-17, 2.5D-17, 5.8D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.620007 1 Ar dxz 14 0.305984 1 Ar dxx + 15 0.264625 1 Ar dxy 17 -0.213502 1 Ar dyy + + Vector 17 Occ=0.000000D+00 E= 8.630383D-01 + MO Center= -2.8D-17, -5.3D-17, 7.8D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.556384 1 Ar dxy 18 0.504397 1 Ar dyz + 16 -0.415312 1 Ar dxz 14 0.221774 1 Ar dxx + + Vector 18 Occ=0.000000D+00 E= 8.630383D-01 + MO Center= 1.4D-16, 1.2D-16, -2.1D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.612571 1 Ar dyz 15 -0.365953 1 Ar dxy + 14 -0.273806 1 Ar dxx 17 0.215418 1 Ar dyy + + Vector 19 Occ=0.000000D+00 E= 4.143238D+00 + MO Center= 3.8D-17, 6.9D-17, -2.4D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.825051 1 Ar s 14 -2.025279 1 Ar dxx + 17 -2.025279 1 Ar dyy 19 -2.025279 1 Ar dzz + 4 0.917241 1 Ar s 2 0.679834 1 Ar s + 1 -0.197389 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.2s wall: 1.2s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 7 7 10 + overlap 1.000 1.000 0.601 0.840 0.718 1.000 0.818 0.698 0.715 0.963 + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 14 15 17 16 18 19 + overlap 0.849 0.822 1.000 0.986 0.901 0.646 0.758 0.811 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.27E-4 2.29E-4 4.58E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.40E-2 2.50E-2 2.55E-2 2.55E-2 2.56E-2 2.56E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.13 0.13 0.13 0.13 0.13 0.13 2.66E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 2.30E-2 2.82E-2 3.20E-2 2.72E-2 2.82E-2 2.89E-2 5.26E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 3.70E-2 3.82E-2 4.00E-2 3.79E-2 3.88E-2 4.05E-2 7.36E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.40E-2 1.62E-2 1.80E-2 1.68E-2 1.75E-2 1.85E-2 3.37E-4 0.0 0.0 0.0 +dft:excf 40 47 55 1.00E-2 1.45E-2 2.40E-2 1.35E-2 1.42E-2 1.51E-2 2.74E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 7.18E-4 7.18E-4 7.19E-4 6.54E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 4.01E-5 4.17E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 9.72E-4 9.74E-4 9.77E-4 9.77E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 3.38E-3 3.38E-3 3.38E-3 6.76E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.13 0.13 0.13 0.13 0.13 0.13 2.67E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 2.12E-3 2.19E-3 2.22E-3 2.92E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 8.00E-3 1.00E-2 9.55E-3 9.59E-3 9.60E-3 9.60E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft:total 1 1 1 0.17 0.18 0.18 0.19 0.19 0.19 0.19 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.428000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 1.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F T 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.572000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -24085,12 +39922,15 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.428 + mPW91 Exchange Functional 0.572 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -24102,7 +39942,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -24117,7 +39957,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -24126,18 +39966,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.42800000 Hartree-Fock Exchange - 1.00000000 MPW1K (BJ Lynch, PL Fast, M Harris, DG Truhlar, J.Phys.Chem. A 104, 4811 (2000) doi:10.1021/jp000497z) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -24146,195 +39980,472 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 14.7 + Time prior to 1st pass: 14.7 - Time after variat. SCF: 105.5 - Time prior to 1st pass: 105.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4910338584 -5.27D+02 4.59D-03 5.39D-02 105.8 - d= 0,ls=0.0,diis 2 -527.4921725244 -1.14D-03 1.91D-03 5.58D-04 106.1 - d= 0,ls=0.0,diis 3 -527.4922286851 -5.62D-05 6.49D-04 1.68D-04 106.4 - d= 0,ls=0.0,diis 4 -527.4922483817 -1.97D-05 6.80D-06 1.91D-08 106.7 - d= 0,ls=0.0,diis 5 -527.4922483838 -2.04D-09 2.82D-07 2.70D-11 107.0 + d= 0,ls=0.0,diis 1 -527.4910338532 -5.27D+02 2.29D-03 1.35D-02 14.7 + 2.29D-03 1.35D-02 + d= 0,ls=0.0,diis 2 -527.4921725193 -1.14D-03 9.57D-04 1.40D-04 14.7 + 9.57D-04 1.40D-04 + d= 0,ls=0.0,diis 3 -527.4922286848 -5.62D-05 3.25D-04 4.19D-05 14.8 + 3.25D-04 4.19D-05 + d= 0,ls=0.0,diis 4 -527.4922483814 -1.97D-05 3.40D-06 4.77D-09 14.8 + 3.40D-06 4.77D-09 + d= 0,ls=0.0,diis 5 -527.4922483834 -2.04D-09 1.41D-07 6.74D-12 14.8 + 1.41D-07 6.74D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.492248383756 - One electron energy = -728.295625094683 - Coulomb energy = 231.689580259479 - Exchange-Corr. energy = -30.886203548552 + Total DFT energy = -527.492248383395 + One electron energy = -728.295625094572 + Coulomb energy = 231.689580259791 + Exchange-Corr. energy = -30.886203548614 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000112240 - Total iterative time = 1.4s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.161142D+02 - MO Center= 1.8D-18, -5.7D-18, 1.8D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.161142D+02 + MO Center= -1.2D-18, -2.1D-18, -4.9D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996287 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.148497D+01 - MO Center= -6.2D-17, 8.6D-17, -1.9D-16, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.148497D+01 + MO Center= -2.5D-18, -2.4D-17, 1.3D-16, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.048538 1 Ar s 1 -0.312256 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.949821D+00 - MO Center= -7.8D-17, -7.1D-17, 7.0D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.949821D+00 + MO Center= 5.7D-17, -5.9D-18, -9.4D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.643395 1 Ar px 7 -0.580520 1 Ar pz - 6 0.492021 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-8.949821D+00 - MO Center= 5.9D-17, 1.8D-18, 8.9D-17, r^2= 5.0D-02 + 5 0.775567 1 Ar px 7 -0.605504 1 Ar pz + 6 -0.157815 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.949821D+00 + MO Center= -3.0D-17, 1.2D-16, -5.2D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.717826 1 Ar pz 5 0.689085 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-8.949821D+00 - MO Center= 4.8D-18, -4.5D-18, -9.2D-18, r^2= 5.0D-02 + 6 0.697737 1 Ar py 7 -0.622696 1 Ar pz + 5 -0.344176 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.949821D+00 + MO Center= 3.6D-18, -2.0D-17, -7.1D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.864887 1 Ar py 7 0.375189 1 Ar pz - 5 -0.322877 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-1.070357D+00 - MO Center= 1.8D-16, -1.8D-16, 2.9D-16, r^2= 6.5D-01 + 6 0.693760 1 Ar py 5 0.522574 1 Ar px + 7 0.488527 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.070357D+00 + MO Center= 7.9D-17, 1.1D-17, 1.2D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.638793 1 Ar s 4 0.453554 1 Ar s 2 0.394895 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.868639D-01 - MO Center= 3.9D-17, 4.7D-17, -7.9D-19, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-4.868639D-01 + MO Center= 1.5D-17, 1.3D-16, -7.2D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.809251 1 Ar py 12 0.327202 1 Ar py - 6 -0.314782 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-4.868639D-01 - MO Center= -1.3D-16, -4.8D-17, 3.1D-17, r^2= 9.3D-01 + 9 -0.548749 1 Ar py 8 0.521666 1 Ar px + 10 -0.309302 1 Ar pz 12 -0.221874 1 Ar py + 6 0.213452 1 Ar py 11 0.210924 1 Ar px + 5 -0.202918 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-4.868639D-01 + MO Center= -1.2D-16, -1.3D-16, -6.2D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.816757 1 Ar px 11 0.330237 1 Ar px - 5 -0.317702 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-4.868639D-01 - MO Center= -1.1D-16, 6.9D-17, -2.6D-16, r^2= 9.3D-01 + 10 0.609456 1 Ar pz 8 0.523261 1 Ar px + 13 0.246419 1 Ar pz 7 -0.237066 1 Ar pz + 11 0.211569 1 Ar px 5 -0.203538 1 Ar px + 9 0.153918 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-4.868639D-01 + MO Center= 8.9D-17, -6.3D-17, 7.5D-18, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.808338 1 Ar pz 13 0.326833 1 Ar pz - 7 -0.314427 1 Ar pz - + 9 0.586611 1 Ar py 10 -0.449250 1 Ar pz + 8 0.350700 1 Ar px 12 0.237183 1 Ar py + 6 -0.228180 1 Ar py 13 -0.181644 1 Ar pz + 7 0.174749 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 4.802586D-01 - MO Center= -1.7D-16, 1.3D-15, 4.7D-17, r^2= 2.5D+00 + MO Center= 8.0D-16, 1.8D-16, 4.2D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.205328 1 Ar py 9 -1.054660 1 Ar py - 6 0.294348 1 Ar py - + 11 1.025075 1 Ar px 8 -0.896938 1 Ar px + 13 0.560296 1 Ar pz 10 -0.490258 1 Ar pz + 12 0.324188 1 Ar py 9 -0.283664 1 Ar py + 5 0.250329 1 Ar px + Vector 11 Occ=0.000000D+00 E= 4.802586D-01 - MO Center= 9.6D-16, 5.6D-17, 1.2D-15, r^2= 2.5D+00 + MO Center= -5.5D-16, -1.4D-16, 9.8D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.922536 1 Ar pz 10 -0.807217 1 Ar pz - 11 0.784191 1 Ar px 8 -0.686166 1 Ar px - 7 0.225288 1 Ar pz 5 0.191504 1 Ar px - + 13 1.074811 1 Ar pz 10 -0.940458 1 Ar pz + 11 -0.542786 1 Ar px 8 0.474936 1 Ar px + 7 0.262475 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 4.802586D-01 - MO Center= -1.1D-15, -1.6D-16, 9.0D-16, r^2= 2.5D+00 + MO Center= -1.3D-16, 8.8D-16, -5.6D-18, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.915772 1 Ar px 8 -0.801299 1 Ar px - 13 -0.786103 1 Ar pz 10 0.687838 1 Ar pz - 5 0.223636 1 Ar px 7 -0.191971 1 Ar pz - + 12 1.159628 1 Ar py 9 -1.014672 1 Ar py + 11 -0.352723 1 Ar px 8 0.308632 1 Ar px + 6 0.283187 1 Ar py + Vector 13 Occ=0.000000D+00 E= 5.832335D-01 - MO Center= 2.7D-17, -1.3D-15, -2.2D-15, r^2= 1.7D+00 + MO Center= -1.4D-18, -1.0D-15, -1.4D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.961799 1 Ar s 3 -1.310717 1 Ar s 14 -0.267933 1 Ar dxx 17 -0.267933 1 Ar dyy 19 -0.267933 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.885102D-01 - MO Center= -1.7D-17, -9.5D-17, 6.3D-17, r^2= 5.8D-01 + MO Center= -2.3D-16, 1.3D-16, -1.3D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.490672 1 Ar dxy 16 -0.691079 1 Ar dxz - 18 -0.273750 1 Ar dyz 19 0.261796 1 Ar dzz - 14 -0.201179 1 Ar dxx - + 15 1.551417 1 Ar dxy 18 0.666177 1 Ar dyz + 16 -0.384769 1 Ar dxz + Vector 15 Occ=0.000000D+00 E= 9.885102D-01 - MO Center= -5.4D-17, 6.5D-17, 1.3D-16, r^2= 5.8D-01 + MO Center= -1.2D-18, 1.2D-17, -4.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.548267 1 Ar dxz 15 0.760042 1 Ar dxy - + 19 0.994581 1 Ar dzz 17 -0.576565 1 Ar dyy + 14 -0.418016 1 Ar dxx + Vector 16 Occ=0.000000D+00 E= 9.885102D-01 - MO Center= -7.8D-17, 1.1D-16, -1.7D-16, r^2= 5.8D-01 + MO Center= 1.4D-16, -4.7D-18, 2.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.007524 1 Ar dyz 19 -0.746032 1 Ar dzz - 17 0.487749 1 Ar dyy 15 0.421120 1 Ar dxy - 16 -0.291903 1 Ar dxz 14 0.258283 1 Ar dxx - + 14 0.906097 1 Ar dxx 17 -0.811865 1 Ar dyy + Vector 17 Occ=0.000000D+00 E= 9.885102D-01 - MO Center= 2.8D-18, 1.6D-16, -8.1D-18, r^2= 5.8D-01 + MO Center= -6.6D-17, -4.1D-19, 1.5D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.342668 1 Ar dyz 19 0.547641 1 Ar dzz - 17 -0.543087 1 Ar dyy - + 18 1.567295 1 Ar dyz 15 -0.706500 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 9.885102D-01 - MO Center= -5.2D-18, -7.6D-17, -4.8D-17, r^2= 5.8D-01 + MO Center= 2.9D-16, 6.0D-17, 5.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.942124 1 Ar dxx 17 -0.680730 1 Ar dyy - 18 -0.325411 1 Ar dyz 19 -0.261394 1 Ar dzz - 16 -0.185669 1 Ar dxz - + 16 1.682135 1 Ar dxz 15 0.297826 1 Ar dxy + 18 0.280751 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.357992D+00 - MO Center= 1.5D-17, 3.1D-17, -1.2D-17, r^2= 6.4D-01 + MO Center= -8.7D-18, 1.3D-17, 1.6D-17, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.836136 1 Ar s 14 -2.023397 1 Ar dxx 17 -2.023397 1 Ar dyy 19 -2.023397 1 Ar dzz 4 0.904922 1 Ar s 2 0.677305 1 Ar s 1 -0.196979 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.161142D+02 + MO Center= -8.6D-19, 1.5D-18, -2.1D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996287 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.148497D+01 + MO Center= 1.2D-17, 4.7D-18, -1.7D-18, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.048538 1 Ar s 1 -0.312256 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.949821D+00 + MO Center= -3.2D-17, -1.0D-17, -8.7D-18, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.773560 1 Ar px 6 0.576358 1 Ar py + 7 -0.249922 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.949821D+00 + MO Center= 6.8D-18, 1.1D-17, 2.7D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.790653 1 Ar py 5 -0.462185 1 Ar px + 7 0.392809 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.949821D+00 + MO Center= -3.8D-17, 4.1D-17, -2.1D-18, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.881071 1 Ar pz 5 0.425482 1 Ar px + 6 -0.189009 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-1.070357D+00 + MO Center= 1.2D-16, 2.4D-18, -6.4D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.638793 1 Ar s 4 0.453554 1 Ar s + 2 0.394895 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.868639D-01 + MO Center= -1.1D-17, -6.1D-17, -1.3D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.723235 1 Ar pz 8 0.355939 1 Ar px + 13 0.292423 1 Ar pz 7 -0.281324 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-4.868639D-01 + MO Center= -3.0D-18, 1.1D-16, -1.4D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.805262 1 Ar py 12 0.325589 1 Ar py + 6 -0.313231 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-4.868639D-01 + MO Center= -7.7D-17, -4.9D-17, 1.2D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.730335 1 Ar px 10 -0.366370 1 Ar pz + 11 0.295294 1 Ar px 5 -0.284085 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 4.802586D-01 + MO Center= -1.8D-16, -1.8D-16, 6.3D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.148086 1 Ar pz 10 -1.004573 1 Ar pz + 12 -0.317936 1 Ar py 7 0.280369 1 Ar pz + 9 0.278193 1 Ar py 11 -0.224999 1 Ar px + 8 0.196874 1 Ar px + + Vector 11 Occ=0.000000D+00 E= 4.802586D-01 + MO Center= 3.1D-16, 5.9D-17, 9.1D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.172478 1 Ar px 8 -1.025916 1 Ar px + 5 0.286325 1 Ar px 13 0.270694 1 Ar pz + 10 -0.236857 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 4.802586D-01 + MO Center= -9.6D-18, 1.3D-16, 3.7D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.160559 1 Ar py 9 -1.015486 1 Ar py + 6 0.283415 1 Ar py 13 0.280058 1 Ar pz + 10 -0.245050 1 Ar pz 11 -0.210902 1 Ar px + 8 0.184539 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 5.832335D-01 + MO Center= -2.5D-16, 1.4D-16, -8.3D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.961799 1 Ar s 3 -1.310717 1 Ar s + 14 -0.267933 1 Ar dxx 17 -0.267933 1 Ar dyy + 19 -0.267933 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.885102D-01 + MO Center= -2.9D-18, -8.7D-18, -2.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.985251 1 Ar dzz 17 -0.637950 1 Ar dyy + 14 -0.347302 1 Ar dxx + + Vector 15 Occ=0.000000D+00 E= 9.885102D-01 + MO Center= 3.7D-17, -6.8D-17, -3.3D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.936521 1 Ar dxx 17 -0.768186 1 Ar dyy + 19 -0.168336 1 Ar dzz + + Vector 16 Occ=0.000000D+00 E= 9.885102D-01 + MO Center= 5.6D-17, -1.9D-17, 1.2D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.597145 1 Ar dyz 15 0.609102 1 Ar dxy + 16 0.265450 1 Ar dxz + + Vector 17 Occ=0.000000D+00 E= 9.885102D-01 + MO Center= -2.1D-17, 2.1D-17, 8.4D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.614745 1 Ar dxy 18 -0.623126 1 Ar dyz + + Vector 18 Occ=0.000000D+00 E= 9.885102D-01 + MO Center= 1.3D-16, -1.4D-17, -5.1D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.710651 1 Ar dxz 18 -0.236476 1 Ar dyz + + Vector 19 Occ=0.000000D+00 E= 4.357992D+00 + MO Center= 2.3D-17, -3.1D-17, -2.9D-18, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.836136 1 Ar s 14 -2.023397 1 Ar dxx + 17 -2.023397 1 Ar dyy 19 -2.023397 1 Ar dzz + 4 0.904922 1 Ar s 2 0.677305 1 Ar s + 1 -0.196979 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.5s wall: 1.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 9 7 8 11 + overlap 1.000 1.000 0.726 0.833 0.687 1.000 0.709 0.969 0.729 0.953 + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 17 14 15 17 18 19 + overlap 0.953 0.961 1.000 0.692 0.996 0.990 0.710 0.924 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.27E-4 2.27E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.47E-2 2.60E-2 2.52E-2 2.52E-2 2.53E-2 2.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.15 0.15 0.15 0.15 0.15 0.15 3.07E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 2.30E-2 2.70E-2 3.20E-2 2.68E-2 2.80E-2 2.95E-2 4.92E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 3.70E-2 3.92E-2 4.20E-2 3.65E-2 3.87E-2 4.07E-2 6.79E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.60E-2 1.72E-2 1.80E-2 1.70E-2 1.76E-2 1.81E-2 3.02E-4 0.0 0.0 0.0 +dft:excf 35 47 60 3.40E-2 3.55E-2 3.70E-2 3.42E-2 3.53E-2 3.64E-2 6.06E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.09E-4 7.11E-4 7.13E-4 6.48E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.84E-5 3.97E-5 4.24E-5 8.49E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.75E-3 3.00E-3 9.84E-4 9.86E-4 9.87E-4 9.87E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 3.50E-3 4.00E-3 3.38E-3 3.38E-3 3.38E-3 6.76E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.15 0.15 0.15 0.15 0.15 0.15 3.09E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 2.13E-3 2.20E-3 2.23E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 7.75E-3 1.00E-2 9.64E-3 9.69E-3 9.70E-3 9.70E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.18 0.19 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 +dft:total 1 1 1 0.19 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.310000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.690000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F T 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -24352,12 +40463,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + MPW1B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.310 + mPW91 Exchange Functional 0.690 + B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -24369,7 +40482,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -24384,7 +40497,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -24393,18 +40506,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.31000000 Hartree-Fock Exchange - 1.00000000 MPW1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -24413,192 +40520,472 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 14.9 + Time prior to 1st pass: 14.9 - Time after variat. SCF: 107.1 - Time prior to 1st pass: 107.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.5384547581 -5.28D+02 5.93D-03 7.77D-02 107.4 - d= 0,ls=0.0,diis 2 -527.5400684522 -1.61D-03 3.00D-03 1.19D-03 107.6 - d= 0,ls=0.0,diis 3 -527.5401779096 -1.09D-04 1.12D-03 4.97D-04 107.9 - d= 0,ls=0.0,diis 4 -527.5402387018 -6.08D-05 1.62D-05 1.02D-07 108.2 - d= 0,ls=0.0,diis 5 -527.5402387142 -1.24D-08 4.60D-07 7.26D-11 108.5 + d= 0,ls=0.0,diis 1 -527.5384547513 -5.28D+02 2.96D-03 1.94D-02 14.9 + 2.96D-03 1.94D-02 + d= 0,ls=0.0,diis 2 -527.5400684454 -1.61D-03 1.50D-03 2.98D-04 15.0 + 1.50D-03 2.98D-04 + d= 0,ls=0.0,diis 3 -527.5401779085 -1.09D-04 5.62D-04 1.24D-04 15.0 + 5.62D-04 1.24D-04 + d= 0,ls=0.0,diis 4 -527.5402387007 -6.08D-05 8.12D-06 2.55D-08 15.0 + 8.12D-06 2.55D-08 + d= 0,ls=0.0,diis 5 -527.5402387131 -1.24D-08 2.30D-07 1.82D-11 15.1 + 2.30D-07 1.82D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.540238714183 - One electron energy = -728.333038265581 - Coulomb energy = 231.727567278585 - Exchange-Corr. energy = -30.934767727187 + Total DFT energy = -527.540238713135 + One electron energy = -728.333038288227 + Coulomb energy = 231.727567303433 + Exchange-Corr. energy = -30.934767728342 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000111722 - Total iterative time = 1.4s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.155966D+02 - MO Center= -9.5D-19, -2.7D-18, 2.9D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.155966D+02 + MO Center= -3.0D-19, -3.5D-19, -4.7D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996318 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.128971D+01 - MO Center= -3.0D-17, -3.2D-17, -1.6D-16, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.128971D+01 + MO Center= -9.5D-19, 8.6D-17, -3.5D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.047612 1 Ar s 1 -0.311833 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.805741D+00 - MO Center= 8.3D-17, 2.6D-17, 2.6D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.805741D+00 + MO Center= -3.2D-17, -2.5D-17, 6.1D-19, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.859499 1 Ar px 7 0.429312 1 Ar pz - 6 0.264153 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-8.805741D+00 - MO Center= -2.1D-17, -2.7D-17, 7.3D-17, r^2= 5.0D-02 + 7 0.808462 1 Ar pz 5 -0.566701 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.805741D+00 + MO Center= 2.4D-17, 2.1D-18, -2.7D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.886297 1 Ar pz 5 -0.355130 1 Ar px - 6 -0.284927 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-8.805741D+00 - MO Center= -1.7D-17, 6.5D-17, -9.9D-18, r^2= 5.0D-02 + 5 0.803332 1 Ar px 7 0.515608 1 Ar pz + 6 -0.285711 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.805741D+00 + MO Center= -1.1D-17, -3.8D-17, -3.7D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.917531 1 Ar py 5 -0.357727 1 Ar px - 7 0.151631 1 Ar pz - - Vector 6 Occ=2.000000D+00 E=-1.005496D+00 - MO Center= 2.0D-17, 1.1D-16, -4.0D-17, r^2= 6.5D-01 + 6 0.945055 1 Ar py 7 0.270854 1 Ar pz + 5 0.162272 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.005496D+00 + MO Center= -1.7D-17, -2.0D-16, 1.1D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.644194 1 Ar s 4 0.449897 1 Ar s 2 0.395878 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.485655D-01 - MO Center= -8.5D-19, 9.9D-17, 1.0D-16, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-4.485655D-01 + MO Center= 8.0D-17, -3.0D-17, -5.5D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.631289 1 Ar py 8 0.499045 1 Ar px - 12 0.254455 1 Ar py 6 -0.245612 1 Ar py - 11 0.201151 1 Ar px 5 -0.194161 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-4.485655D-01 - MO Center= 1.2D-16, 3.0D-17, 1.2D-17, r^2= 9.3D-01 + 10 0.678687 1 Ar pz 8 -0.415148 1 Ar px + 13 0.273559 1 Ar pz 7 -0.264053 1 Ar pz + 9 -0.192484 1 Ar py 11 -0.167335 1 Ar px + 5 0.161519 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-4.485655D-01 + MO Center= 4.7D-17, 1.2D-16, 1.7D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.630536 1 Ar px 9 -0.516428 1 Ar py - 11 0.254151 1 Ar px 5 -0.245319 1 Ar px - 12 -0.208158 1 Ar py 6 0.200924 1 Ar py - - Vector 9 Occ=2.000000D+00 E=-4.485655D-01 - MO Center= -1.6D-16, -7.0D-17, 1.2D-16, r^2= 9.3D-01 + 9 0.795138 1 Ar py 12 0.320498 1 Ar py + 6 -0.309360 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-4.485655D-01 + MO Center= -1.2D-17, -4.9D-17, 8.4D-18, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.801144 1 Ar pz 13 0.322919 1 Ar pz - 7 -0.311697 1 Ar pz 8 -0.152944 1 Ar px - + 8 0.694484 1 Ar px 10 0.432419 1 Ar pz + 11 0.279927 1 Ar px 5 -0.270199 1 Ar px + 13 0.174296 1 Ar pz 7 -0.168239 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 4.550967D-01 - MO Center= -6.4D-17, -2.1D-15, 1.3D-16, r^2= 2.5D+00 + MO Center= -3.0D-17, 2.8D-16, -1.5D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.211183 1 Ar py 9 -1.059088 1 Ar py - 6 0.295749 1 Ar py - + 12 0.996358 1 Ar py 9 -0.871240 1 Ar py + 13 -0.615923 1 Ar pz 10 0.538578 1 Ar pz + 11 -0.313400 1 Ar px 8 0.274044 1 Ar px + 6 0.243292 1 Ar py 7 -0.150397 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 4.550967D-01 - MO Center= 1.0D-15, -1.1D-17, -9.8D-17, r^2= 2.5D+00 + MO Center= -4.3D-16, -9.4D-16, -1.2D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.212306 1 Ar px 8 -1.060070 1 Ar px - 5 0.296023 1 Ar px - + 13 0.970829 1 Ar pz 10 -0.848917 1 Ar pz + 12 0.680317 1 Ar py 9 -0.594885 1 Ar py + 11 0.254893 1 Ar px 7 0.237059 1 Ar pz + 8 -0.222884 1 Ar px 6 0.166121 1 Ar py + Vector 12 Occ=0.000000D+00 E= 4.550967D-01 - MO Center= 6.2D-17, 6.9D-17, 1.5D-15, r^2= 2.5D+00 + MO Center= 5.6D-16, 1.4D-17, -2.2D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.210926 1 Ar pz 10 -1.058863 1 Ar pz - 7 0.295686 1 Ar pz - + 11 1.143294 1 Ar px 8 -0.999724 1 Ar px + 13 -0.385279 1 Ar pz 10 0.336898 1 Ar pz + 5 0.279171 1 Ar px + Vector 13 Occ=0.000000D+00 E= 5.589750D-01 - MO Center= -1.1D-15, 1.9D-15, -1.6D-15, r^2= 1.7D+00 + MO Center= -1.8D-16, 5.8D-16, 1.6D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.961082 1 Ar s 3 -1.316510 1 Ar s 14 -0.264124 1 Ar dxx 17 -0.264124 1 Ar dyy 19 -0.264124 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.451911D-01 - MO Center= 9.9D-17, -3.5D-17, 6.6D-18, r^2= 5.8D-01 + MO Center= -7.3D-17, -8.1D-17, -6.2D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.725523 1 Ar dxy - + 17 0.986919 1 Ar dyy 14 -0.613497 1 Ar dxx + 19 -0.373422 1 Ar dzz + Vector 15 Occ=0.000000D+00 E= 9.451911D-01 - MO Center= -1.8D-17, 7.7D-18, 1.4D-16, r^2= 5.8D-01 + MO Center= 1.3D-16, -2.9D-17, 1.6D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.664417 1 Ar dxz 18 -0.477057 1 Ar dyz - + 19 0.923849 1 Ar dzz 14 -0.789109 1 Ar dxx + Vector 16 Occ=0.000000D+00 E= 9.451911D-01 - MO Center= -2.5D-17, -6.7D-17, -2.4D-17, r^2= 5.8D-01 + MO Center= 6.7D-17, 2.0D-16, 8.2D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.631567 1 Ar dyz 16 0.476641 1 Ar dxz - 19 0.171851 1 Ar dzz - + 18 1.561446 1 Ar dyz 16 0.665932 1 Ar dxz + 15 0.309493 1 Ar dxy + Vector 17 Occ=0.000000D+00 E= 9.451911D-01 - MO Center= 2.4D-17, 6.2D-17, 1.2D-18, r^2= 5.8D-01 + MO Center= 3.1D-17, 1.6D-16, 6.8D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.973568 1 Ar dxx 17 -0.676719 1 Ar dyy - 19 -0.296849 1 Ar dzz - + 15 1.681219 1 Ar dxy 18 -0.392996 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 9.451911D-01 - MO Center= -4.7D-19, -1.0D-16, 4.5D-17, r^2= 5.8D-01 + MO Center= 6.8D-17, -2.3D-17, -5.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.938540 1 Ar dzz 17 -0.732032 1 Ar dyy - 18 -0.281808 1 Ar dyz 14 -0.206508 1 Ar dxx - + 16 1.587209 1 Ar dxz 18 -0.629020 1 Ar dyz + 15 -0.276805 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.271535D+00 - MO Center= -4.9D-17, 1.3D-17, -1.3D-17, r^2= 6.5D-01 + MO Center= -1.4D-17, -6.2D-18, -2.2D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.833286 1 Ar s 14 -2.023916 1 Ar dxx 17 -2.023916 1 Ar dyy 19 -2.023916 1 Ar dzz 4 0.908295 1 Ar s 2 0.678168 1 Ar s 1 -0.197110 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.155966D+02 + MO Center= 2.3D-18, -1.9D-18, 6.6D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996318 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.128971D+01 + MO Center= 3.8D-17, -5.7D-17, -5.8D-17, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047612 1 Ar s 1 -0.311833 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.805741D+00 + MO Center= -1.2D-17, 2.4D-17, -1.7D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.967706 1 Ar px 6 0.213826 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.805741D+00 + MO Center= -6.4D-18, -2.0D-17, -1.3D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.872156 1 Ar py 7 -0.459920 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.805741D+00 + MO Center= -1.3D-17, 5.7D-18, 5.5D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.877866 1 Ar pz 6 0.431794 1 Ar py + 5 -0.189020 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.005496D+00 + MO Center= -1.9D-17, -5.0D-17, 2.1D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.644194 1 Ar s 4 0.449897 1 Ar s + 2 0.395878 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.485655D-01 + MO Center= 5.6D-17, -1.1D-16, -9.6D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.540147 1 Ar pz 9 0.508323 1 Ar py + 8 0.346212 1 Ar px 13 0.217718 1 Ar pz + 7 -0.210152 1 Ar pz 12 0.204891 1 Ar py + 6 -0.197770 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-4.485655D-01 + MO Center= -3.2D-16, 1.1D-16, 4.5D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.622440 1 Ar py 8 -0.433182 1 Ar px + 10 -0.308116 1 Ar pz 12 0.250888 1 Ar py + 6 -0.242169 1 Ar py 11 -0.174603 1 Ar px + 5 0.168536 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-4.485655D-01 + MO Center= 9.1D-17, 2.0D-17, -1.5D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.602084 1 Ar px 10 -0.532277 1 Ar pz + 11 0.242683 1 Ar px 5 -0.234249 1 Ar px + 13 -0.214546 1 Ar pz 7 0.207090 1 Ar pz + 9 0.155531 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.550967D-01 + MO Center= -5.0D-17, 1.1D-16, 1.1D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.203423 1 Ar pz 10 -1.052302 1 Ar pz + 7 0.293854 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.550967D-01 + MO Center= 3.7D-16, -6.7D-16, 1.3D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.045409 1 Ar py 9 -0.914131 1 Ar py + 11 -0.596245 1 Ar px 8 0.521371 1 Ar px + 6 0.255270 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 4.550967D-01 + MO Center= -3.5D-16, -2.1D-16, -4.6D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.054006 1 Ar px 8 -0.921648 1 Ar px + 12 0.599350 1 Ar py 9 -0.524086 1 Ar py + 5 0.257369 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 5.589750D-01 + MO Center= -4.5D-17, 8.0D-16, -1.1D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.961082 1 Ar s 3 -1.316510 1 Ar s + 14 -0.264124 1 Ar dxx 17 -0.264124 1 Ar dyy + 19 -0.264124 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.451911D-01 + MO Center= -5.4D-17, 7.2D-17, -2.2D-19, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.966624 1 Ar dyy 14 -0.697128 1 Ar dxx + 19 -0.269495 1 Ar dzz + + Vector 15 Occ=0.000000D+00 E= 9.451911D-01 + MO Center= -4.8D-17, -2.0D-17, -6.9D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.961110 1 Ar dzz 14 -0.712993 1 Ar dxx + 17 -0.248116 1 Ar dyy + + Vector 16 Occ=0.000000D+00 E= 9.451911D-01 + MO Center= 3.1D-18, -1.1D-17, -1.4D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.228258 1 Ar dxz 18 1.197140 1 Ar dyz + 15 -0.225987 1 Ar dxy + + Vector 17 Occ=0.000000D+00 E= 9.451911D-01 + MO Center= 1.5D-16, 1.5D-16, 9.3D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.444543 1 Ar dxy 18 0.798097 1 Ar dyz + 16 -0.515656 1 Ar dxz + + Vector 18 Occ=0.000000D+00 E= 9.451911D-01 + MO Center= -6.5D-17, -9.5D-18, 2.1D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.102066 1 Ar dxz 18 -0.957471 1 Ar dyz + 15 0.927126 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.271535D+00 + MO Center= 1.6D-17, -2.7D-17, -3.1D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.833286 1 Ar s 14 -2.023916 1 Ar dxx + 17 -2.023916 1 Ar dyy 19 -2.023916 1 Ar dzz + 4 0.908295 1 Ar s 2 0.678168 1 Ar s + 1 -0.197110 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.5s wall: 1.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 8 7 11 + overlap 1.000 1.000 0.764 0.775 0.681 1.000 0.957 0.750 0.728 0.898 + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 14 15 16 18 18 19 + overlap 0.846 0.872 1.000 0.984 0.986 0.868 0.694 0.696 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.27E-4 2.29E-4 4.58E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.20E-2 2.35E-2 2.50E-2 2.56E-2 2.56E-2 2.57E-2 2.57E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.20 0.20 0.20 0.21 0.21 0.21 4.12E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 6.30E-2 6.75E-2 7.10E-2 6.45E-2 6.85E-2 7.15E-2 1.30E-3 0.0 0.0 0.0 +dft:tabcd 40 47 55 4.10E-2 4.42E-2 5.00E-2 4.33E-2 4.41E-2 4.63E-2 8.41E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.00E-2 1.45E-2 1.70E-2 1.73E-2 1.76E-2 1.84E-2 3.35E-4 0.0 0.0 0.0 +dft:excf 40 47 55 3.80E-2 3.92E-2 4.20E-2 3.76E-2 3.92E-2 4.07E-2 7.39E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 7.13E-4 7.14E-4 7.16E-4 6.51E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.86E-5 4.07E-5 4.43E-5 8.87E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 1.02E-3 1.02E-3 1.02E-3 1.02E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.44E-3 3.44E-3 3.44E-3 6.88E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.20 0.20 0.20 0.21 0.21 0.21 4.13E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.75E-3 5.00E-3 2.20E-3 2.26E-3 2.29E-3 3.01E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.75E-3 9.00E-3 9.63E-3 9.67E-3 9.68E-3 9.68E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.24 0.24 0.25 0.25 0.25 0.25 0.25 0.0 0.0 0.0 +dft:total 1 1 1 0.25 0.25 0.26 0.26 0.26 0.26 0.26 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 9.42D-05s + + + Task times cpu: 0.2s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.440000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.560000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F T 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -24616,12 +41003,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + MPWB1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.440 + mPW91 Exchange Functional 0.560 + B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -24633,7 +41022,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -24648,7 +41037,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -24657,18 +41046,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.44000000 Hartree-Fock Exchange - 1.00000000 MPWB1K (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -24677,194 +41060,467 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 15.1 + Time prior to 1st pass: 15.1 - Time after variat. SCF: 108.6 - Time prior to 1st pass: 108.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.5384275402 -5.28D+02 5.35D-03 4.88D-02 108.9 - d= 0,ls=0.0,diis 2 -527.5396021515 -1.17D-03 2.48D-03 9.61D-04 109.1 - d= 0,ls=0.0,diis 3 -527.5396983975 -9.62D-05 8.33D-04 2.75D-04 109.4 - d= 0,ls=0.0,diis 4 -527.5397311809 -3.28D-05 9.08D-06 3.31D-08 109.7 - d= 0,ls=0.0,diis 5 -527.5397311845 -3.63D-09 4.77D-07 6.82D-11 110.0 + d= 0,ls=0.0,diis 1 -527.5384275344 -5.28D+02 2.68D-03 1.22D-02 15.2 + 2.68D-03 1.22D-02 + d= 0,ls=0.0,diis 2 -527.5396021458 -1.17D-03 1.24D-03 2.40D-04 15.2 + 1.24D-03 2.40D-04 + d= 0,ls=0.0,diis 3 -527.5396983965 -9.63D-05 4.17D-04 6.87D-05 15.2 + 4.17D-04 6.87D-05 + d= 0,ls=0.0,diis 4 -527.5397311799 -3.28D-05 4.54D-06 8.27D-09 15.3 + 4.54D-06 8.27D-09 + d= 0,ls=0.0,diis 5 -527.5397311835 -3.63D-09 2.38D-07 1.71D-11 15.3 + 2.38D-07 1.71D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.539731184541 - One electron energy = -728.363832281480 - Coulomb energy = 231.763723087056 - Exchange-Corr. energy = -30.939621990117 + Total DFT energy = -527.539731183516 + One electron energy = -728.363832304119 + Coulomb energy = 231.763723111900 + Exchange-Corr. energy = -30.939621991297 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000111455 - Total iterative time = 1.4s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.161642D+02 - MO Center= -9.1D-21, 7.5D-19, -1.6D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.161642D+02 + MO Center= -3.5D-19, -2.0D-18, -3.1D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996325 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.148706D+01 - MO Center= 3.1D-17, 7.4D-17, -1.5D-17, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.148706D+01 + MO Center= 1.4D-17, -3.8D-17, 2.9D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.048681 1 Ar s 1 -0.312225 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.954928D+00 - MO Center= 3.2D-17, -2.8D-17, 3.3D-17, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-8.954928D+00 + MO Center= -2.0D-17, 9.0D-18, 4.2D-18, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.797056 1 Ar pz 6 -0.425033 1 Ar py - 5 -0.421444 1 Ar px - - Vector 4 Occ=2.000000D+00 E=-8.954928D+00 - MO Center= -9.4D-18, -3.5D-17, 1.8D-17, r^2= 4.9D-02 + 7 0.952318 1 Ar pz 5 0.253659 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.954928D+00 + MO Center= 7.2D-18, -1.1D-17, 1.4D-19, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.825571 1 Ar py 5 -0.536120 1 Ar px - 7 0.156764 1 Ar pz - - Vector 5 Occ=2.000000D+00 E=-8.954928D+00 - MO Center= -1.6D-18, -2.6D-17, -1.9D-17, r^2= 4.9D-02 + 5 0.812646 1 Ar px 6 0.496524 1 Ar py + 7 -0.294341 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.954928D+00 + MO Center= -6.8D-18, 4.2D-17, 3.0D-18, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.726999 1 Ar px 7 0.577661 1 Ar pz - 6 0.362418 1 Ar py - - Vector 6 Occ=2.000000D+00 E=-1.062391D+00 - MO Center= -6.0D-17, -1.3D-16, -3.2D-17, r^2= 6.5D-01 + 6 0.851302 1 Ar py 5 -0.518488 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.062391D+00 + MO Center= -6.6D-17, 8.7D-17, 3.9D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.640924 1 Ar s 4 0.450706 1 Ar s 2 0.394356 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.817337D-01 - MO Center= -5.5D-17, 3.8D-17, 1.1D-16, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-4.817337D-01 + MO Center= 3.3D-17, 3.6D-17, -9.1D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.773111 1 Ar pz 13 0.311109 1 Ar pz - 7 -0.300109 1 Ar pz 8 0.258618 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-4.817337D-01 - MO Center= -6.3D-17, -5.8D-17, -3.2D-17, r^2= 9.3D-01 + 10 0.768241 1 Ar pz 13 0.309150 1 Ar pz + 7 -0.298218 1 Ar pz 8 -0.233529 1 Ar px + 9 -0.160820 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-4.817337D-01 + MO Center= 4.2D-17, 4.7D-17, -2.9D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.775291 1 Ar px 11 0.311987 1 Ar px - 5 -0.300955 1 Ar px 10 -0.251370 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-4.817337D-01 - MO Center= -6.7D-18, 7.2D-17, 5.1D-18, r^2= 9.3D-01 + 9 0.684067 1 Ar py 8 0.370422 1 Ar px + 12 0.275277 1 Ar py 6 -0.265543 1 Ar py + 10 0.255800 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-4.817337D-01 + MO Center= 3.2D-16, 6.5D-17, 3.3D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.811329 1 Ar py 12 0.326488 1 Ar py - 6 -0.314944 1 Ar py - + 8 0.691986 1 Ar px 9 -0.420456 1 Ar py + 11 0.278464 1 Ar px 5 -0.268618 1 Ar px + 12 -0.169197 1 Ar py 6 0.163214 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.797853D-01 - MO Center= 4.0D-17, -3.2D-17, -2.9D-16, r^2= 2.5D+00 + MO Center= 3.5D-17, 5.1D-17, 7.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.210250 1 Ar pz 10 -1.057915 1 Ar pz - 7 0.294868 1 Ar pz - + 13 1.203618 1 Ar pz 10 -1.052118 1 Ar pz + 7 0.293252 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 4.797853D-01 - MO Center= -1.8D-15, 2.4D-16, -2.3D-16, r^2= 2.5D+00 + MO Center= -2.2D-16, -1.4D-16, 3.9D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.202187 1 Ar px 8 -1.050867 1 Ar px - 5 0.292904 1 Ar px - + 12 0.863628 1 Ar py 11 0.838581 1 Ar px + 9 -0.754922 1 Ar py 8 -0.733028 1 Ar px + 6 0.210416 1 Ar py 5 0.204314 1 Ar px + Vector 12 Occ=0.000000D+00 E= 4.797853D-01 - MO Center= -4.2D-17, -5.3D-16, -5.0D-17, r^2= 2.5D+00 + MO Center= -2.9D-16, 1.7D-16, -8.4D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.204407 1 Ar py 9 -1.052808 1 Ar py - 6 0.293445 1 Ar py - + 11 0.868257 1 Ar px 12 -0.846362 1 Ar py + 8 -0.758969 1 Ar px 9 0.739829 1 Ar py + 5 0.211544 1 Ar px 6 -0.206209 1 Ar py + Vector 13 Occ=0.000000D+00 E= 5.858623D-01 - MO Center= 1.7D-15, 2.9D-16, 4.1D-16, r^2= 1.7D+00 + MO Center= 3.6D-16, -2.4D-16, -6.7D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.962641 1 Ar s 3 -1.309028 1 Ar s 14 -0.268314 1 Ar dxx 17 -0.268314 1 Ar dyy 19 -0.268314 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.863539D-01 - MO Center= -1.1D-17, 9.7D-17, 2.5D-17, r^2= 5.8D-01 + MO Center= 1.5D-17, -1.2D-16, -1.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.424481 1 Ar dxy 17 0.472065 1 Ar dyy - 18 -0.424718 1 Ar dyz 19 -0.409629 1 Ar dzz - + 19 0.977656 1 Ar dzz 17 -0.665906 1 Ar dyy + 14 -0.311750 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 9.863539D-01 - MO Center= -9.5D-17, 5.0D-17, 1.9D-16, r^2= 5.8D-01 + MO Center= -8.4D-17, -3.2D-16, 5.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.827433 1 Ar dxx 19 -0.747621 1 Ar dzz - 16 0.440844 1 Ar dxz 15 -0.405192 1 Ar dxy - 18 -0.376258 1 Ar dyz - + 14 0.942922 1 Ar dxx 17 -0.741066 1 Ar dyy + 19 -0.201856 1 Ar dzz 16 -0.194831 1 Ar dxz + Vector 16 Occ=0.000000D+00 E= 9.863539D-01 - MO Center= -5.6D-17, 1.7D-17, 3.1D-16, r^2= 5.8D-01 + MO Center= 1.5D-16, 3.4D-17, 2.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.664256 1 Ar dxz 14 -0.244013 1 Ar dxx - 18 0.208871 1 Ar dyz - + 16 1.625632 1 Ar dxz 15 0.450098 1 Ar dxy + 18 -0.339349 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 9.863539D-01 - MO Center= 5.7D-17, -2.3D-17, 6.4D-17, r^2= 5.8D-01 + MO Center= 3.3D-17, 2.2D-16, -3.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.446918 1 Ar dyz 15 0.625053 1 Ar dxy - 14 0.391621 1 Ar dxx 17 -0.311590 1 Ar dyy - + 15 1.553715 1 Ar dxy 18 0.712037 1 Ar dyz + 16 -0.275111 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 9.863539D-01 - MO Center= -1.7D-17, 6.9D-17, -7.4D-17, r^2= 5.8D-01 + MO Center= 1.4D-17, 9.9D-17, -3.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.813196 1 Ar dyy 18 0.735422 1 Ar dyz - 15 -0.639088 1 Ar dxy 19 -0.499275 1 Ar dzz - 14 -0.313922 1 Ar dxx 16 -0.180280 1 Ar dxz - + 18 1.539195 1 Ar dyz 15 -0.617230 1 Ar dxy + 16 0.493637 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.338013D+00 - MO Center= -2.9D-18, 1.6D-18, -2.9D-17, r^2= 6.4D-01 + MO Center= -3.1D-17, 2.7D-20, -3.2D-17, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.836355 1 Ar s 14 -2.023348 1 Ar dxx 17 -2.023348 1 Ar dyy 19 -2.023348 1 Ar dzz 4 0.904521 1 Ar s 2 0.677396 1 Ar s 1 -0.196985 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.161642D+02 + MO Center= -6.5D-19, 5.5D-19, 1.7D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996325 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.148706D+01 + MO Center= -1.2D-19, 4.1D-18, 2.8D-18, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.048681 1 Ar s 1 -0.312225 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.954928D+00 + MO Center= 7.3D-18, 2.7D-17, 2.5D-18, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.670394 1 Ar pz 6 0.618540 1 Ar py + 5 0.401929 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.954928D+00 + MO Center= -7.7D-18, -2.4D-17, 6.4D-19, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.697559 1 Ar px 7 -0.661431 1 Ar pz + 6 0.263604 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.954928D+00 + MO Center= -1.1D-17, 2.2D-17, 4.6D-18, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.735858 1 Ar py 5 -0.587734 1 Ar px + 7 -0.326570 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.062391D+00 + MO Center= -5.8D-17, 1.1D-16, -5.8D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.640924 1 Ar s 4 0.450706 1 Ar s + 2 0.394356 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.817337D-01 + MO Center= 9.5D-17, -2.1D-18, 7.5D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.704851 1 Ar pz 9 0.413523 1 Ar py + 13 0.283641 1 Ar pz 7 -0.273611 1 Ar pz + 12 0.166407 1 Ar py 6 -0.160523 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-4.817337D-01 + MO Center= -2.6D-17, -5.0D-17, -4.9D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.705589 1 Ar py 10 -0.408056 1 Ar pz + 12 0.283938 1 Ar py 6 -0.273898 1 Ar py + 13 -0.164207 1 Ar pz 7 0.158401 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-4.817337D-01 + MO Center= 2.8D-17, -4.8D-17, -1.1D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.813381 1 Ar px 11 0.327314 1 Ar px + 5 -0.315741 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 4.797853D-01 + MO Center= -6.1D-16, 7.8D-17, -5.2D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.004210 1 Ar px 8 -0.877809 1 Ar px + 13 0.679752 1 Ar pz 10 -0.594191 1 Ar pz + 5 0.244668 1 Ar px 7 0.165616 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.797853D-01 + MO Center= -7.2D-16, 2.0D-16, 1.2D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.998382 1 Ar pz 10 -0.872715 1 Ar pz + 11 -0.674650 1 Ar px 8 0.589731 1 Ar px + 7 0.243248 1 Ar pz 5 -0.164373 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.797853D-01 + MO Center= 3.6D-17, -2.2D-16, -4.2D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.204926 1 Ar py 9 -1.053261 1 Ar py + 6 0.293571 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.858623D-01 + MO Center= 1.4D-15, 1.5D-16, -6.9D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.962641 1 Ar s 3 -1.309028 1 Ar s + 14 -0.268314 1 Ar dxx 17 -0.268314 1 Ar dyy + 19 -0.268314 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.863539D-01 + MO Center= -1.4D-16, -2.5D-17, 4.0D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.932663 1 Ar dzz 14 -0.732495 1 Ar dxx + 16 0.325334 1 Ar dxz 17 -0.200167 1 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 9.863539D-01 + MO Center= 6.3D-17, -2.6D-17, -3.2D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.973105 1 Ar dyy 14 -0.674006 1 Ar dxx + 19 -0.299099 1 Ar dzz + + Vector 16 Occ=0.000000D+00 E= 9.863539D-01 + MO Center= -9.9D-17, -6.8D-17, 2.7D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.485206 1 Ar dxz 18 0.599762 1 Ar dyz + 15 -0.570032 1 Ar dxy 19 -0.189852 1 Ar dzz + + Vector 17 Occ=0.000000D+00 E= 9.863539D-01 + MO Center= -6.8D-17, -8.2D-17, 1.2D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.110958 1 Ar dxy 18 -1.037535 1 Ar dyz + 16 0.820453 1 Ar dxz + + Vector 18 Occ=0.000000D+00 E= 9.863539D-01 + MO Center= 7.5D-17, -9.4D-17, 8.1D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.249227 1 Ar dyz 15 1.198954 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.338013D+00 + MO Center= 8.1D-18, -3.3D-18, -2.6D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.836355 1 Ar s 14 -2.023348 1 Ar dxx + 17 -2.023348 1 Ar dyy 19 -2.023348 1 Ar dzz + 4 0.904521 1 Ar s 2 0.677396 1 Ar s + 1 -0.196985 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.5s wall: 1.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 7 9 11 + overlap 1.000 1.000 0.838 0.898 0.936 1.000 0.690 0.720 0.798 0.772 + alpha 11 12 13 14 15 16 17 18 19 + beta 12 12 13 14 15 17 18 16 19 + overlap 0.766 0.643 1.000 0.848 0.858 0.734 0.921 0.661 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.75E-3 2.00E-3 2.50E-4 2.51E-4 2.51E-4 5.02E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.42E-2 2.50E-2 2.56E-2 2.56E-2 2.56E-2 2.56E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.20 0.20 0.20 0.21 0.21 0.21 4.11E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 6.80E-2 6.97E-2 7.30E-2 6.49E-2 6.81E-2 7.07E-2 1.28E-3 0.0 0.0 0.0 +dft:tabcd 40 47 55 4.00E-2 4.55E-2 5.00E-2 4.29E-2 4.39E-2 4.58E-2 8.33E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.50E-2 1.82E-2 2.10E-2 1.71E-2 1.76E-2 1.83E-2 3.33E-4 0.0 0.0 0.0 +dft:excf 40 47 55 3.40E-2 3.67E-2 3.90E-2 3.74E-2 3.92E-2 4.06E-2 7.38E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.13E-4 7.14E-4 7.15E-4 6.50E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 3.99E-5 4.22E-5 8.44E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 9.71E-4 9.72E-4 9.73E-4 9.73E-5 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 3.38E-3 3.38E-3 3.38E-3 6.77E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.20 0.20 0.20 0.21 0.21 0.21 4.12E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.00E-3 1.00E-3 2.12E-3 2.18E-3 2.21E-3 2.91E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 7.25E-3 9.00E-3 9.52E-3 9.55E-3 9.57E-3 9.57E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.24 0.24 0.24 0.25 0.25 0.25 0.25 0.0 0.0 0.0 +dft:total 1 1 1 0.25 0.25 0.25 0.26 0.26 0.26 0.26 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.051510 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F T F 0.000000 1.431690 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 T T F F F 1.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -24882,12 +41538,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Slater Exchange Functional 1.052 local + OPTX Exchange Functional 1.432 non-local + OPTC Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -24899,7 +41556,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -24914,7 +41571,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -24923,18 +41580,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) - 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -24943,193 +41594,477 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 15.4 + Time prior to 1st pass: 15.4 - Time after variat. SCF: 110.1 - Time prior to 1st pass: 110.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.2459740731 -5.27D+02 3.39D-02 3.54D-01 110.4 - d= 0,ls=0.0,diis 2 -527.1801289172 6.58D-02 2.39D-02 1.39D-01 110.7 - d= 0,ls=0.0,diis 3 -527.2397742080 -5.96D-02 6.66D-03 1.72D-02 111.0 - d= 0,ls=0.0,diis 4 -527.2294174952 1.04D-02 1.39D-04 8.05D-06 111.3 - d= 0,ls=0.0,diis 5 -527.2296800312 -2.63D-04 8.56D-07 3.06D-10 111.7 - Resetting Diis - d= 0,ls=0.0,diis 6 -527.2296815932 -1.56D-06 3.44D-09 4.47D-15 112.0 - d= 0,ls=0.0,diis 7 -527.2296815965 -3.37D-09 4.33D-10 1.91D-17 112.3 + d= 0,ls=0.0,diis 1 -527.2459740589 -5.27D+02 3.64D-03 2.86D-02 15.4 + 3.64D-03 2.86D-02 + d= 0,ls=0.0,diis 2 -527.2478618683 -1.89D-03 2.43D-03 6.10D-04 15.4 + 2.43D-03 6.10D-04 + d= 0,ls=0.0,diis 3 -527.2479997422 -1.38D-04 1.07D-03 4.39D-04 15.5 + 1.07D-03 4.39D-04 + d= 0,ls=0.0,diis 4 -527.2482224227 -2.23D-04 1.64D-05 8.94D-08 15.5 + 1.64D-05 8.94D-08 + d= 0,ls=0.0,diis 5 -527.2482224756 -5.29D-08 9.69D-09 3.03D-14 15.6 + 9.69D-09 3.03D-14 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.229681596533 - One electron energy = -726.216437275307 - Coulomb energy = 229.453337281538 - Exchange-Corr. energy = -30.466581602764 + Total DFT energy = -527.248222475628 + One electron energy = -728.343561616269 + Coulomb energy = 231.737318801695 + Exchange-Corr. energy = -30.641979661054 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 18.000000149266 + Numeric. integr. density = 18.000000111023 - Total iterative time = 2.2s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.139593D+02 - MO Center= 1.3D-19, 4.5D-18, -2.7D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.141636D+02 + MO Center= 5.0D-18, -7.3D-19, 1.8D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.996152 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.071221D+01 - MO Center= -1.5D-18, 7.1D-17, 1.6D-16, r^2= 5.8D-02 + 1 0.996214 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.085291D+01 + MO Center= 5.3D-16, -5.6D-17, -5.5D-16, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.044036 1 Ar s 1 -0.310893 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.325932D+00 - MO Center= -9.9D-18, 2.8D-17, -2.3D-17, r^2= 5.0D-02 + 2 1.047140 1 Ar s 1 -0.311762 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.466770D+00 + MO Center= 8.9D-17, -1.1D-16, 1.1D-16, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.781664 1 Ar pz 6 -0.511313 1 Ar py - 5 0.342067 1 Ar px - - Vector 4 Occ=2.000000D+00 E=-8.325932D+00 - MO Center= 2.7D-17, 5.1D-17, 2.1D-17, r^2= 5.0D-02 + 7 0.730969 1 Ar pz 6 -0.641606 1 Ar py + 5 0.214548 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.466770D+00 + MO Center= -9.5D-17, 4.5D-16, 4.1D-16, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.933729 1 Ar px 7 -0.272021 1 Ar pz - 6 0.208813 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-8.325932D+00 - MO Center= 2.9D-17, -8.0D-17, -8.4D-17, r^2= 5.0D-02 + 6 0.717610 1 Ar py 7 0.674071 1 Ar pz + 5 -0.150560 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.466770D+00 + MO Center= -5.4D-16, -1.3D-16, 2.4D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.827287 1 Ar py 7 0.551775 1 Ar pz - - Vector 6 Occ=2.000000D+00 E=-7.643530D-01 - MO Center= -2.9D-16, 4.4D-17, 8.9D-18, r^2= 6.6D-01 + 5 0.960888 1 Ar px 6 0.255700 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-8.735099D-01 + MO Center= 2.0D-15, -2.8D-15, -2.2D-15, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.640332 1 Ar s 4 0.478443 1 Ar s - 2 0.402039 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-2.687912D-01 - MO Center= 7.0D-18, 4.3D-17, -3.2D-17, r^2= 1.0D+00 + 3 0.638921 1 Ar s 4 0.445482 1 Ar s + 2 0.395931 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-3.658388D-01 + MO Center= 1.1D-15, 1.4D-15, 2.2D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.637563 1 Ar pz 8 0.433974 1 Ar px - 13 0.314827 1 Ar pz 7 -0.254636 1 Ar pz - 11 0.214295 1 Ar px 5 -0.173325 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-2.687912D-01 - MO Center= 9.4D-17, -8.7D-18, -1.2D-16, r^2= 1.0D+00 + 9 0.553945 1 Ar py 8 0.491017 1 Ar px + 10 0.351448 1 Ar pz 12 0.222344 1 Ar py + 6 -0.216035 1 Ar py 11 0.197085 1 Ar px + 5 -0.191493 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-3.658388D-01 + MO Center= 5.8D-16, -9.7D-16, -6.8D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.637960 1 Ar px 10 -0.429227 1 Ar pz - 11 0.315023 1 Ar px 5 -0.254795 1 Ar px - 13 -0.211951 1 Ar pz 7 0.171429 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-2.687912D-01 - MO Center= -4.2D-17, -9.8D-17, 4.2D-17, r^2= 1.0D+00 + 9 0.595905 1 Ar py 10 -0.425794 1 Ar pz + 8 -0.367512 1 Ar px 12 0.239186 1 Ar py + 6 -0.232399 1 Ar py 13 -0.170906 1 Ar pz + 7 0.166057 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-3.658388D-01 + MO Center= -1.8D-15, 2.4D-16, 7.0D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.767695 1 Ar py 12 0.379086 1 Ar py - 6 -0.306609 1 Ar py - - Vector 10 Occ=0.000000D+00 E= 4.558605D-01 - MO Center= 1.1D-19, -1.1D-17, 4.2D-17, r^2= 2.4D+00 + 10 0.605518 1 Ar pz 8 -0.543421 1 Ar px + 13 0.243044 1 Ar pz 7 -0.236148 1 Ar pz + 11 -0.218120 1 Ar px 5 0.211931 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 4.181824D-01 + MO Center= -2.6D-15, -5.7D-15, -4.8D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -1.196076 1 Ar pz 10 1.093095 1 Ar pz - 7 -0.311569 1 Ar pz - - Vector 11 Occ=0.000000D+00 E= 4.558605D-01 - MO Center= -2.0D-15, -2.2D-16, 7.9D-18, r^2= 2.4D+00 + 12 0.860151 1 Ar py 13 0.784913 1 Ar pz + 9 -0.751469 1 Ar py 10 -0.685738 1 Ar pz + 11 0.339172 1 Ar px 8 -0.296317 1 Ar px + 6 0.210120 1 Ar py 7 0.191741 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.181824D-01 + MO Center= -1.5D-15, -1.8D-14, 2.0D-14, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -1.189004 1 Ar px 8 1.086631 1 Ar px - 5 -0.309726 1 Ar px - - Vector 12 Occ=0.000000D+00 E= 4.558605D-01 - MO Center= 1.3D-16, -1.1D-15, -1.5D-17, r^2= 2.4D+00 + 13 0.911467 1 Ar pz 10 -0.796301 1 Ar pz + 12 -0.794558 1 Ar py 9 0.694164 1 Ar py + 7 0.222656 1 Ar pz 6 -0.194097 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 4.181824D-01 + MO Center= 2.1D-14, -5.8D-15, -2.6D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.189454 1 Ar py 9 1.087043 1 Ar py - 6 -0.309844 1 Ar py - - Vector 13 Occ=0.000000D+00 E= 5.691548D-01 - MO Center= 1.8D-15, 1.3D-15, -5.8D-17, r^2= 1.7D+00 + 11 1.160628 1 Ar px 8 -1.013979 1 Ar px + 12 -0.315918 1 Ar py 5 0.283522 1 Ar px + 9 0.276001 1 Ar py 13 -0.155323 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 5.199762D-01 + MO Center= -1.8D-14, 3.0D-14, -1.2D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.954297 1 Ar s 3 -1.328066 1 Ar s - 14 -0.262440 1 Ar dxx 17 -0.262440 1 Ar dyy - 19 -0.262440 1 Ar dzz - - Vector 14 Occ=0.000000D+00 E= 9.769214D-01 - MO Center= -3.5D-18, 9.5D-17, -3.0D-17, r^2= 5.8D-01 + 4 1.957261 1 Ar s 3 -1.334255 1 Ar s + 14 -0.254261 1 Ar dxx 17 -0.254261 1 Ar dyy + 19 -0.254261 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.610861D-01 + MO Center= 1.8D-17, 7.7D-16, 7.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.673277 1 Ar dyz 17 -0.251780 1 Ar dyy - - Vector 15 Occ=0.000000D+00 E= 9.769214D-01 - MO Center= -2.5D-16, -5.9D-18, 5.8D-17, r^2= 5.8D-01 + 17 0.865837 1 Ar dyy 19 -0.843383 1 Ar dzz + 16 -0.265672 1 Ar dxz + + Vector 15 Occ=0.000000D+00 E= 8.610861D-01 + MO Center= 1.9D-15, 2.7D-16, -7.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.731697 1 Ar dxz - - Vector 16 Occ=0.000000D+00 E= 9.769214D-01 - MO Center= -3.4D-17, 1.9D-16, 1.3D-17, r^2= 5.8D-01 + 14 0.969806 1 Ar dxx 19 -0.493194 1 Ar dzz + 17 -0.476612 1 Ar dyy 18 -0.342607 1 Ar dyz + 16 -0.242424 1 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.610861D-01 + MO Center= -1.3D-15, 1.6D-15, -1.0D-15, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.722950 1 Ar dxy - - Vector 17 Occ=0.000000D+00 E= 9.769214D-01 - MO Center= -2.5D-17, -1.7D-16, 1.6D-16, r^2= 5.8D-01 + 15 1.347681 1 Ar dxy 18 0.895836 1 Ar dyz + 16 -0.584230 1 Ar dxz + + Vector 17 Occ=0.000000D+00 E= 8.610861D-01 + MO Center= -4.3D-17, -1.0D-16, 1.2D-15, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.925066 1 Ar dyy 19 -0.711002 1 Ar dzz - 18 0.407164 1 Ar dyz 14 -0.214064 1 Ar dxx - - Vector 18 Occ=0.000000D+00 E= 9.769214D-01 - MO Center= 1.0D-16, 6.9D-17, -1.0D-17, r^2= 5.8D-01 + 16 1.496903 1 Ar dxz 18 0.749234 1 Ar dyz + 14 0.213876 1 Ar dxx 19 -0.209687 1 Ar dzz + + Vector 18 Occ=0.000000D+00 E= 8.610861D-01 + MO Center= -4.7D-16, -6.0D-16, 6.4D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.967298 1 Ar dxx 19 -0.691892 1 Ar dzz - 17 -0.275406 1 Ar dyy - - Vector 19 Occ=0.000000D+00 E= 4.253768D+00 - MO Center= -6.6D-17, 4.3D-17, 5.5D-18, r^2= 6.5D-01 + 18 1.229969 1 Ar dyz 15 -1.078300 1 Ar dxy + 16 -0.537220 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.169011D+00 + MO Center= 3.3D-17, 3.1D-16, -9.6D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.830023 1 Ar s 14 -2.024177 1 Ar dxx - 17 -2.024177 1 Ar dyy 19 -2.024177 1 Ar dzz - 4 0.908329 1 Ar s 2 0.680012 1 Ar s - 1 -0.197955 1 Ar s + 3 3.828039 1 Ar s 14 -2.025157 1 Ar dxx + 17 -2.025157 1 Ar dyy 19 -2.025157 1 Ar dzz + 4 0.918649 1 Ar s 2 0.678857 1 Ar s + 1 -0.197094 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.141636D+02 + MO Center= -2.7D-18, -1.7D-18, 1.1D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996214 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.085291D+01 + MO Center= 7.7D-16, -1.5D-16, -6.0D-16, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047140 1 Ar s 1 -0.311762 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.466770D+00 + MO Center= -2.4D-16, -2.2D-16, -7.2D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.779690 1 Ar px 6 0.546735 1 Ar py + 7 0.291836 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.466770D+00 + MO Center= -1.5D-16, -1.9D-16, 6.5D-16, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.950225 1 Ar pz 6 -0.220731 1 Ar py + 5 -0.200885 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.466770D+00 + MO Center= -2.8D-16, 4.1D-16, 1.2D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.802722 1 Ar py 5 -0.586287 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-8.735099D-01 + MO Center= 3.0D-15, -1.3D-15, 4.3D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.638921 1 Ar s 4 0.445482 1 Ar s + 2 0.395931 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-3.658388D-01 + MO Center= 2.6D-16, 2.6D-15, -1.1D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.786649 1 Ar py 12 0.315747 1 Ar py + 6 -0.306788 1 Ar py 8 -0.222609 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-3.658388D-01 + MO Center= -5.2D-16, -4.0D-16, -2.9D-15, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.675490 1 Ar pz 8 0.456672 1 Ar px + 13 0.271130 1 Ar pz 7 -0.263437 1 Ar pz + 11 0.183300 1 Ar px 5 -0.178099 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-3.658388D-01 + MO Center= 1.2D-15, -1.1D-15, 3.6D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.642935 1 Ar px 10 -0.460526 1 Ar pz + 11 0.258062 1 Ar px 5 -0.250740 1 Ar px + 9 0.214521 1 Ar py 13 -0.184847 1 Ar pz + 7 0.179602 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 4.181824D-01 + MO Center= -5.1D-15, 2.3D-14, -4.5D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.161462 1 Ar py 9 -1.014708 1 Ar py + 6 0.283725 1 Ar py 11 -0.255779 1 Ar px + 13 -0.237844 1 Ar pz 8 0.223460 1 Ar px + 10 0.207792 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.181824D-01 + MO Center= 6.6D-15, -3.1D-16, -4.8D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.912489 1 Ar px 8 -0.797194 1 Ar px + 13 -0.798087 1 Ar pz 10 0.697247 1 Ar pz + 5 0.222906 1 Ar px 7 -0.194959 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 4.181824D-01 + MO Center= 4.6D-15, 1.8D-15, 5.7D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.881745 1 Ar pz 10 -0.770334 1 Ar pz + 11 0.756920 1 Ar px 8 -0.661281 1 Ar px + 12 0.347254 1 Ar py 9 -0.303377 1 Ar py + 7 0.215395 1 Ar pz 5 0.184903 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 5.199762D-01 + MO Center= -6.5D-15, -2.7D-14, 8.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.957261 1 Ar s 3 -1.334255 1 Ar s + 14 -0.254261 1 Ar dxx 17 -0.254261 1 Ar dyy + 19 -0.254261 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.610861D-01 + MO Center= -1.5D-15, 1.2D-16, -8.2D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.938910 1 Ar dzz 14 -0.757886 1 Ar dxx + 17 -0.181024 1 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.610861D-01 + MO Center= -7.7D-16, 4.2D-16, -7.7D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965777 1 Ar dyy 14 -0.646202 1 Ar dxx + 19 -0.319575 1 Ar dzz 16 0.229894 1 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.610861D-01 + MO Center= -1.1D-15, -4.5D-16, -8.6D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.084693 1 Ar dxz 15 0.957001 1 Ar dxy + 18 0.899047 1 Ar dyz 17 -0.181558 1 Ar dyy + + Vector 17 Occ=0.000000D+00 E= 8.610861D-01 + MO Center= 4.8D-16, 1.7D-15, -1.3D-15, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.378556 1 Ar dxy 16 -1.019875 1 Ar dxz + 18 -0.215569 1 Ar dyz + + Vector 18 Occ=0.000000D+00 E= 8.610861D-01 + MO Center= -5.2D-16, 9.3D-16, 3.1D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.457841 1 Ar dyz 16 -0.841767 1 Ar dxz + 15 -0.400858 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.169011D+00 + MO Center= -9.6D-17, -4.3D-16, 2.9D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.828039 1 Ar s 14 -2.025157 1 Ar dxx + 17 -2.025157 1 Ar dyy 19 -2.025157 1 Ar dzz + 4 0.918649 1 Ar s 2 0.678857 1 Ar s + 1 -0.197094 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 2.3s wall: 2.3s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 8 7 9 12 + overlap 1.000 1.000 0.799 0.712 0.879 1.000 0.755 0.785 0.904 0.848 + alpha 11 12 13 14 15 16 17 18 19 + beta 10 11 13 15 14 17 16 18 19 + overlap 0.758 0.796 1.000 0.731 0.730 0.751 0.807 0.891 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.26E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.60E-2 2.60E-2 2.60E-2 2.61E-2 2.61E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.18 0.18 0.18 0.18 0.18 0.18 3.62E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 2.30E-2 2.75E-2 3.00E-2 2.66E-2 2.81E-2 2.95E-2 4.92E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 3.80E-2 3.95E-2 4.10E-2 3.63E-2 3.91E-2 4.16E-2 6.94E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.80E-2 1.95E-2 2.10E-2 1.73E-2 1.76E-2 1.81E-2 3.02E-4 0.0 0.0 0.0 +dft:excf 35 47 60 5.60E-2 5.92E-2 6.30E-2 5.82E-2 5.96E-2 6.14E-2 1.02E-3 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 7.22E-4 7.23E-4 7.24E-4 6.58E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.89E-5 4.22E-5 8.44E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.50E-3 2.00E-3 9.82E-4 9.84E-4 9.86E-4 9.86E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.50E-3 3.00E-3 3.38E-3 3.38E-3 3.39E-3 6.77E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.18 0.18 0.18 0.18 0.18 0.18 3.64E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.50E-3 3.00E-3 2.13E-3 2.20E-3 2.22E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 8.00E-3 1.00E-2 9.79E-3 9.83E-3 9.84E-3 9.84E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.21 0.22 0.22 0.23 0.23 0.23 0.23 0.0 0.0 0.0 +dft:total 1 1 1 0.22 0.23 0.23 0.24 0.24 0.24 0.24 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F T 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -25147,12 +42082,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -25164,7 +42101,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25179,7 +42116,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -25188,17 +42125,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBE (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -25207,186 +42139,469 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 15.6 + Time prior to 1st pass: 15.6 - Time after variat. SCF: 112.4 - Time prior to 1st pass: 112.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.2615094045 -5.27D+02 6.43D-03 1.82D-01 112.6 - d= 0,ls=0.0,diis 2 -527.2646312929 -3.12D-03 2.24D-03 7.42D-04 112.9 - d= 0,ls=0.0,diis 3 -527.2646636125 -3.23D-05 1.03D-03 4.03D-04 113.1 - d= 0,ls=0.0,diis 4 -527.2647156122 -5.20D-05 9.72D-06 6.53D-08 113.3 - d= 0,ls=0.0,diis 5 -527.2647156173 -5.15D-09 2.98D-08 2.90D-13 113.6 + d= 0,ls=0.0,diis 1 -527.2615093922 -5.27D+02 3.22D-03 4.55D-02 15.6 + 3.22D-03 4.55D-02 + d= 0,ls=0.0,diis 2 -527.2646312807 -3.12D-03 1.12D-03 1.85D-04 15.7 + 1.12D-03 1.85D-04 + d= 0,ls=0.0,diis 3 -527.2646636120 -3.23D-05 5.16D-04 1.01D-04 15.7 + 5.16D-04 1.01D-04 + d= 0,ls=0.0,diis 4 -527.2647156117 -5.20D-05 4.86D-06 1.63D-08 15.7 + 4.86D-06 1.63D-08 + d= 0,ls=0.0,diis 5 -527.2647156169 -5.15D-09 1.49D-08 7.24D-14 15.7 + 1.49D-08 7.24D-14 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.264715617318 - One electron energy = -728.107513442623 - Coulomb energy = 231.477513436316 - Exchange-Corr. energy = -30.634715611012 + Total DFT energy = -527.264715616891 + One electron energy = -728.107513438811 + Coulomb energy = 231.477513432634 + Exchange-Corr. energy = -30.634715610714 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000114589 - Total iterative time = 1.2s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.141949D+02 - MO Center= 1.6D-19, 2.9D-18, 9.2D-19, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.141949D+02 + MO Center= -1.0D-18, 4.2D-18, -3.0D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996242 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.083167D+01 - MO Center= -4.7D-17, -8.8D-17, -7.2D-17, r^2= 5.8D-02 + + Vector 2 Occ=1.000000D+00 E=-1.083167D+01 + MO Center= -4.8D-17, 8.1D-17, 2.2D-16, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.045064 1 Ar s 1 -0.311026 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.450127D+00 - MO Center= -1.8D-17, 5.9D-18, 1.7D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.450127D+00 + MO Center= 4.3D-18, 3.0D-19, 2.4D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.881312 1 Ar px 6 -0.439829 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-8.450127D+00 - MO Center= 1.9D-17, 5.8D-17, 7.1D-18, r^2= 5.0D-02 + 5 0.908094 1 Ar px 7 0.320053 1 Ar pz + 6 -0.251664 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.450127D+00 + MO Center= 5.8D-17, 3.0D-17, -1.4D-16, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.892689 1 Ar py 5 0.435567 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-8.450127D+00 - MO Center= -4.1D-18, -2.4D-17, 3.9D-17, r^2= 5.0D-02 + 7 0.926019 1 Ar pz 5 -0.352317 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.450127D+00 + MO Center= -4.8D-17, -1.1D-16, -3.5D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.983041 1 Ar pz 5 -0.154833 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-8.823119D-01 - MO Center= 4.7D-17, 7.0D-17, -1.5D-17, r^2= 6.5D-01 + 6 0.958281 1 Ar py 5 0.204063 1 Ar px + 7 0.174523 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-8.823119D-01 + MO Center= -3.7D-17, 1.8D-16, 4.6D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.647053 1 Ar s 4 0.450099 1 Ar s 2 0.399459 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-3.767710D-01 - MO Center= 1.8D-16, -1.9D-16, -1.2D-16, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-3.767710D-01 + MO Center= 1.1D-16, 1.1D-17, -2.9D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.785351 1 Ar py 12 0.322060 1 Ar py - 6 -0.308139 1 Ar py 8 -0.206455 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-3.767710D-01 - MO Center= 7.7D-18, -1.7D-17, -1.3D-17, r^2= 9.3D-01 + 10 0.621205 1 Ar pz 9 0.469501 1 Ar py + 13 0.254747 1 Ar pz 7 -0.243735 1 Ar pz + 8 -0.240029 1 Ar px 12 0.192535 1 Ar py + 6 -0.184213 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.767710D-01 + MO Center= 9.1D-17, -2.0D-16, -1.4D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.787473 1 Ar px 11 0.322931 1 Ar px - 5 -0.308972 1 Ar px 9 0.202435 1 Ar py - - Vector 9 Occ=2.000000D+00 E=-3.767710D-01 - MO Center= 3.3D-17, -6.8D-17, 5.6D-17, r^2= 9.3D-01 + 9 0.661754 1 Ar py 10 -0.468149 1 Ar pz + 12 0.271375 1 Ar py 6 -0.259645 1 Ar py + 13 -0.191981 1 Ar pz 7 0.183682 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-3.767710D-01 + MO Center= -1.2D-16, -3.1D-17, -2.6D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.810280 1 Ar pz 13 0.332283 1 Ar pz - 7 -0.317920 1 Ar pz - + 8 0.774253 1 Ar px 11 0.317510 1 Ar px + 5 -0.303785 1 Ar px 10 0.242654 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 3.966596D-01 - MO Center= 1.3D-16, 5.4D-15, 2.2D-16, r^2= 2.5D+00 + MO Center= 5.0D-17, -3.1D-16, 5.2D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.209604 1 Ar py 9 -1.061531 1 Ar py - 6 0.298383 1 Ar py - + 13 1.178547 1 Ar pz 10 -1.034276 1 Ar pz + 7 0.290722 1 Ar pz 11 0.278235 1 Ar px + 8 -0.244176 1 Ar px + Vector 11 Occ=0.000000D+00 E= 3.966596D-01 - MO Center= -5.8D-15, 6.3D-17, -6.1D-16, r^2= 2.5D+00 + MO Center= -1.5D-15, -5.2D-17, 4.8D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.208279 1 Ar px 8 -1.060369 1 Ar px - 5 0.298056 1 Ar px - + 11 1.178586 1 Ar px 8 -1.034310 1 Ar px + 5 0.290731 1 Ar px 13 -0.277084 1 Ar pz + 10 0.243165 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 3.966596D-01 - MO Center= 1.4D-17, -3.6D-17, 7.4D-16, r^2= 2.5D+00 + MO Center= -6.5D-17, 7.8D-16, -8.5D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.207189 1 Ar pz 10 -1.059412 1 Ar pz - 7 0.297787 1 Ar pz - + 12 1.210255 1 Ar py 9 -1.062103 1 Ar py + 6 0.298544 1 Ar py + Vector 13 Occ=0.000000D+00 E= 4.958857D-01 - MO Center= 5.5D-15, -5.3D-15, -5.9D-16, r^2= 1.7D+00 + MO Center= 1.3D-15, -5.0D-16, -1.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.957238 1 Ar s 3 -1.332917 1 Ar s 14 -0.255375 1 Ar dxx 17 -0.255375 1 Ar dyy 19 -0.255375 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.526631D-01 - MO Center= 1.4D-16, -8.0D-18, -1.3D-17, r^2= 5.8D-01 + MO Center= 1.2D-16, -1.9D-16, 2.6D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.895629 1 Ar dzz 14 0.823214 1 Ar dxx - 18 0.162513 1 Ar dyz - + 19 0.965157 1 Ar dzz 17 -0.707952 1 Ar dyy + 14 -0.257205 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 8.526631D-01 - MO Center= -2.5D-16, -2.3D-17, 2.1D-16, r^2= 5.8D-01 + MO Center= -1.3D-17, 1.5D-16, 5.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.725867 1 Ar dxz - + 14 0.965780 1 Ar dxx 17 -0.706083 1 Ar dyy + 19 -0.259697 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 8.526631D-01 - MO Center= -2.5D-17, 5.5D-17, -9.1D-17, r^2= 5.8D-01 + MO Center= 1.6D-16, 7.7D-17, 2.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.666469 1 Ar dyz 15 0.441496 1 Ar dxy - + 15 1.698524 1 Ar dxy 18 0.289127 1 Ar dyz + 16 0.165927 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 8.526631D-01 - MO Center= -4.8D-17, 1.3D-16, 2.6D-17, r^2= 5.8D-01 + MO Center= 1.7D-16, 2.0D-16, -1.5D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.666737 1 Ar dxy 18 -0.433213 1 Ar dyz - + 16 1.362611 1 Ar dxz 18 1.023802 1 Ar dyz + 15 -0.307137 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 8.526631D-01 - MO Center= 1.4D-16, -1.9D-16, 1.6D-17, r^2= 5.8D-01 + MO Center= -1.6D-16, 2.1D-16, 1.6D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.995275 1 Ar dyy 14 -0.561433 1 Ar dxx - 19 -0.433842 1 Ar dzz - + 18 1.366687 1 Ar dyz 16 -1.056115 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.143527D+00 - MO Center= -6.5D-18, 3.1D-17, -8.7D-18, r^2= 6.5D-01 + MO Center= 4.7D-18, 6.0D-17, -5.8D-18, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.827192 1 Ar s 14 -2.025065 1 Ar dxx 17 -2.025065 1 Ar dyy 19 -2.025065 1 Ar dzz 4 0.916447 1 Ar s 2 0.679985 1 Ar s 1 -0.197495 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.141949D+02 + MO Center= 2.1D-18, -3.4D-18, -1.8D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996242 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.083167D+01 + MO Center= 2.2D-17, 2.3D-17, 8.6D-17, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045064 1 Ar s 1 -0.311026 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.450127D+00 + MO Center= -4.2D-17, -2.6D-17, -7.3D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.750668 1 Ar pz 5 0.589475 1 Ar px + 6 0.281815 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.450127D+00 + MO Center= 4.3D-17, 2.4D-17, -8.5D-18, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.704991 1 Ar py 5 0.656188 1 Ar px + 7 -0.250616 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.450127D+00 + MO Center= 1.4D-17, -1.4D-17, 7.1D-18, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.643406 1 Ar py 7 -0.603400 1 Ar pz + 5 0.460803 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-8.823119D-01 + MO Center= -1.2D-16, 3.6D-17, 3.8D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.647053 1 Ar s 4 0.450099 1 Ar s + 2 0.399459 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-3.767710D-01 + MO Center= -4.4D-17, 1.0D-16, 1.6D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.572566 1 Ar pz 9 0.564237 1 Ar py + 13 -0.234800 1 Ar pz 12 0.231385 1 Ar py + 7 0.224651 1 Ar pz 6 -0.221383 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.767710D-01 + MO Center= -8.9D-17, -7.1D-17, -1.5D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.579383 1 Ar pz 9 0.563546 1 Ar py + 13 0.237596 1 Ar pz 12 0.231102 1 Ar py + 7 -0.227326 1 Ar pz 6 -0.221112 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-3.767710D-01 + MO Center= 2.2D-16, -1.5D-16, -5.5D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.797197 1 Ar px 11 0.326918 1 Ar px + 5 -0.312787 1 Ar px 9 -0.167310 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 3.966596D-01 + MO Center= -7.0D-18, -2.1D-17, -1.4D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.194272 1 Ar pz 10 -1.048077 1 Ar pz + 7 0.294601 1 Ar pz 12 0.191265 1 Ar py + 9 -0.167852 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 3.966596D-01 + MO Center= 3.0D-16, 5.6D-18, 3.9D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.209054 1 Ar px 8 -1.061049 1 Ar px + 5 0.298247 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 3.966596D-01 + MO Center= -4.1D-17, 9.5D-16, -2.8D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.196022 1 Ar py 9 -1.049613 1 Ar py + 6 0.295033 1 Ar py 13 -0.189692 1 Ar pz + 10 0.166471 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 4.958857D-01 + MO Center= -6.6D-17, -1.2D-15, 2.3D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.957238 1 Ar s 3 -1.332917 1 Ar s + 14 -0.255375 1 Ar dxx 17 -0.255375 1 Ar dyy + 19 -0.255375 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.526631D-01 + MO Center= -4.6D-17, 1.0D-16, 5.3D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.919585 1 Ar dzz 17 -0.791259 1 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.526631D-01 + MO Center= 4.2D-17, -3.8D-17, -1.4D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.345560 1 Ar dxz 15 0.784842 1 Ar dxy + 18 -0.433261 1 Ar dyz 14 -0.336041 1 Ar dxx + 17 0.276423 1 Ar dyy + + Vector 16 Occ=0.000000D+00 E= 8.526631D-01 + MO Center= -6.1D-17, 5.3D-17, 3.2D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.931442 1 Ar dxx 17 -0.544760 1 Ar dyy + 16 0.473914 1 Ar dxz 19 -0.386682 1 Ar dzz + 15 0.285798 1 Ar dxy 18 -0.256877 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.526631D-01 + MO Center= 1.0D-16, -1.2D-16, 8.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.513358 1 Ar dxy 16 -0.777804 1 Ar dxz + 18 0.321808 1 Ar dyz + + Vector 18 Occ=0.000000D+00 E= 8.526631D-01 + MO Center= -1.4D-17, -2.5D-17, 1.7D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.625523 1 Ar dyz 16 0.588942 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.143527D+00 + MO Center= -3.9D-17, 3.1D-17, 2.3D-18, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.827192 1 Ar s 14 -2.025065 1 Ar dxx + 17 -2.025065 1 Ar dyy 19 -2.025065 1 Ar dzz + 4 0.916447 1 Ar s 2 0.679985 1 Ar s + 1 -0.197495 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.3s wall: 1.3s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 5 6 8 7 9 10 + overlap 1.000 1.000 0.711 0.789 0.611 1.000 0.903 0.983 0.918 0.968 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 16 17 18 15 19 + overlap 0.985 0.982 1.000 0.989 0.919 0.845 0.826 0.703 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.26E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.55E-2 2.60E-2 2.53E-2 2.53E-2 2.53E-2 2.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.14 0.14 0.14 0.15 0.15 0.15 2.93E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 2.50E-2 2.90E-2 3.30E-2 2.69E-2 2.81E-2 2.95E-2 4.91E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 3.40E-2 3.85E-2 4.20E-2 3.63E-2 3.87E-2 4.07E-2 6.78E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.80E-2 1.90E-2 2.00E-2 1.70E-2 1.75E-2 1.80E-2 3.00E-4 0.0 0.0 0.0 +dft:excf 35 47 60 2.40E-2 2.62E-2 3.00E-2 2.67E-2 2.75E-2 2.83E-2 4.71E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 7.20E-4 7.25E-4 7.27E-4 6.61E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.89E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 9.68E-4 9.70E-4 9.73E-4 9.73E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 3.37E-3 3.37E-3 3.38E-3 6.75E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.14 0.14 0.14 0.15 0.15 0.15 2.94E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 7.50E-4 1.00E-3 2.13E-3 2.19E-3 2.21E-3 2.91E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 7.50E-3 1.00E-2 9.58E-3 9.62E-3 9.63E-3 9.63E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.18 0.18 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 +dft:total 1 1 1 0.18 0.19 0.19 0.20 0.20 0.20 0.20 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F T T F 0.000000 1.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -25404,12 +42619,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + RevPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -25421,7 +42637,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25436,7 +42652,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -25445,17 +42661,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 revPBE (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -25464,192 +42675,469 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 15.8 + Time prior to 1st pass: 15.8 - Time after variat. SCF: 113.7 - Time prior to 1st pass: 113.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.3723761416 -5.27D+02 6.29D-03 1.56D-01 113.9 - d= 0,ls=0.0,diis 2 -527.3751057999 -2.73D-03 2.49D-03 8.00D-04 114.2 - d= 0,ls=0.0,diis 3 -527.3751447202 -3.89D-05 1.13D-03 4.88D-04 114.4 - d= 0,ls=0.0,diis 4 -527.3752075155 -6.28D-05 1.58D-05 9.68D-08 114.6 - d= 0,ls=0.0,diis 5 -527.3752075286 -1.31D-08 7.34D-09 2.48D-14 114.9 + d= 0,ls=0.0,diis 1 -527.3723761284 -5.27D+02 3.14D-03 3.89D-02 15.8 + 3.14D-03 3.89D-02 + d= 0,ls=0.0,diis 2 -527.3751057868 -2.73D-03 1.25D-03 2.00D-04 15.8 + 1.25D-03 2.00D-04 + d= 0,ls=0.0,diis 3 -527.3751447198 -3.89D-05 5.65D-04 1.22D-04 15.9 + 5.65D-04 1.22D-04 + d= 0,ls=0.0,diis 4 -527.3752075151 -6.28D-05 7.89D-06 2.42D-08 15.9 + 7.89D-06 2.42D-08 + d= 0,ls=0.0,diis 5 -527.3752075282 -1.31D-08 3.68D-09 6.26D-15 15.9 + 3.68D-09 6.26D-15 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.375207528617 - One electron energy = -728.137134956733 - Coulomb energy = 231.510739773531 - Exchange-Corr. energy = -30.748812345415 + Total DFT energy = -527.375207528193 + One electron energy = -728.137134952236 + Coulomb energy = 231.510739769107 + Exchange-Corr. energy = -30.748812345064 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000114030 - Total iterative time = 1.2s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.142087D+02 - MO Center= 5.9D-19, 1.9D-18, -1.2D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.142087D+02 + MO Center= 1.6D-18, 2.6D-19, -1.1D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996281 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.083294D+01 - MO Center= -3.2D-17, 4.2D-17, 4.9D-17, r^2= 5.8D-02 + + Vector 2 Occ=1.000000D+00 E=-1.083294D+01 + MO Center= 1.1D-17, -4.6D-17, 2.2D-17, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.045632 1 Ar s 1 -0.311126 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.445689D+00 - MO Center= -1.8D-17, -1.8D-18, -4.4D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.445689D+00 + MO Center= -3.7D-17, 5.8D-18, -1.6D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.671610 1 Ar pz 6 -0.520901 1 Ar py - 5 -0.517917 1 Ar px - - Vector 4 Occ=2.000000D+00 E=-8.445689D+00 - MO Center= 8.3D-18, -5.5D-18, 3.0D-17, r^2= 5.0D-02 + 5 0.916077 1 Ar px 7 -0.386719 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.445689D+00 + MO Center= -2.6D-17, 3.9D-17, -7.4D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.734332 1 Ar px 7 0.660730 1 Ar pz - - Vector 5 Occ=2.000000D+00 E=-8.445689D+00 - MO Center= 3.0D-17, -6.4D-17, -2.5D-17, r^2= 5.0D-02 + 7 0.806609 1 Ar pz 6 -0.456993 1 Ar py + 5 0.362181 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.445689D+00 + MO Center= 1.9D-18, -1.1D-17, 2.7D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.839327 1 Ar py 5 -0.427965 1 Ar px - 7 0.320954 1 Ar pz - - Vector 6 Occ=2.000000D+00 E=-8.816620D-01 - MO Center= 6.0D-17, -4.7D-17, -1.9D-16, r^2= 6.5D-01 + 6 0.883123 1 Ar py 7 0.436424 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-8.816620D-01 + MO Center= -2.0D-16, 1.6D-16, 6.4D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.642679 1 Ar s 4 0.449122 1 Ar s 2 0.398233 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-3.753362D-01 - MO Center= -5.0D-17, 2.1D-16, -2.0D-17, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-3.753362D-01 + MO Center= -5.8D-17, 9.9D-17, 6.5D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.800189 1 Ar py 12 0.327057 1 Ar py - 6 -0.313688 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-3.753362D-01 - MO Center= 1.9D-16, 1.1D-16, 6.0D-17, r^2= 9.3D-01 + 10 0.665607 1 Ar pz 9 -0.457832 1 Ar py + 13 0.272049 1 Ar pz 7 -0.260929 1 Ar pz + 12 -0.187127 1 Ar py 6 0.179478 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.753362D-01 + MO Center= -4.5D-17, -1.5D-17, 1.4D-18, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.692347 1 Ar px 10 0.430915 1 Ar pz - 11 0.282979 1 Ar px 5 -0.271412 1 Ar px - 13 0.176125 1 Ar pz 7 -0.168926 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-3.753362D-01 - MO Center= 5.7D-17, -1.5D-16, 2.5D-16, r^2= 9.3D-01 + 9 0.620772 1 Ar py 10 0.468253 1 Ar pz + 12 0.253724 1 Ar py 8 0.245950 1 Ar px + 6 -0.243353 1 Ar py 13 0.191386 1 Ar pz + 7 -0.183563 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-3.753362D-01 + MO Center= 1.8D-16, -1.0D-17, -8.4D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.680295 1 Ar pz 8 -0.421402 1 Ar px - 13 0.278053 1 Ar pz 7 -0.266688 1 Ar pz - 11 -0.172237 1 Ar px 5 0.165197 1 Ar px - 9 -0.157255 1 Ar py - + 8 0.769513 1 Ar px 11 0.314519 1 Ar px + 5 -0.301663 1 Ar px 9 -0.264845 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.023200D-01 - MO Center= 2.7D-16, -2.5D-15, 1.4D-16, r^2= 2.5D+00 + MO Center= 1.4D-16, -6.3D-16, -1.5D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.201936 1 Ar py 9 -1.054065 1 Ar py - 6 0.296046 1 Ar py - + 13 1.139547 1 Ar pz 10 -0.999352 1 Ar pz + 12 0.411489 1 Ar py 9 -0.360865 1 Ar py + 7 0.280680 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 4.023200D-01 - MO Center= -2.3D-15, -1.9D-16, 1.3D-16, r^2= 2.5D+00 + MO Center= -5.8D-17, 1.5D-16, -4.0D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.204893 1 Ar px 8 -1.056658 1 Ar px - 5 0.296775 1 Ar px - + 12 1.122418 1 Ar py 9 -0.984330 1 Ar py + 13 -0.407592 1 Ar pz 10 0.357447 1 Ar pz + 6 0.276461 1 Ar py 11 0.205185 1 Ar px + 8 -0.179941 1 Ar px + Vector 12 Occ=0.000000D+00 E= 4.023200D-01 - MO Center= 7.8D-17, -2.5D-17, -5.2D-16, r^2= 2.5D+00 + MO Center= -2.8D-15, 4.0D-16, -1.5D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.204430 1 Ar pz 10 -1.056252 1 Ar pz - 7 0.296661 1 Ar pz - + 11 1.194065 1 Ar px 8 -1.047162 1 Ar px + 5 0.294108 1 Ar px 12 -0.197251 1 Ar py + 9 0.172984 1 Ar py + Vector 13 Occ=0.000000D+00 E= 5.009267D-01 - MO Center= 2.3D-15, 2.7D-15, 2.2D-16, r^2= 1.7D+00 + MO Center= 3.0D-15, -8.0D-17, 1.6D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.957437 1 Ar s 3 -1.332047 1 Ar s 14 -0.255847 1 Ar dxx 17 -0.255847 1 Ar dyy 19 -0.255847 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.526652D-01 - MO Center= -2.3D-17, -9.3D-17, -2.6D-18, r^2= 5.8D-01 + MO Center= 1.3D-17, -1.3D-16, -3.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.706466 1 Ar dyz 16 -0.153823 1 Ar dxz - + 19 0.961400 1 Ar dzz 17 -0.718366 1 Ar dyy + 14 -0.243034 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 8.526652D-01 - MO Center= -9.7D-17, -1.7D-17, 2.0D-16, r^2= 5.8D-01 + MO Center= 1.6D-16, 1.1D-16, 4.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.712165 1 Ar dxz - + 14 0.932598 1 Ar dxx 17 -0.664232 1 Ar dyy + 18 -0.409203 1 Ar dyz 19 -0.268366 1 Ar dzz + 15 0.256049 1 Ar dxy + Vector 16 Occ=0.000000D+00 E= 8.526652D-01 - MO Center= -1.6D-16, 1.7D-16, 4.9D-18, r^2= 5.8D-01 + MO Center= 6.8D-18, 2.4D-17, -4.0D-19, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.724309 1 Ar dxy - + 15 1.693848 1 Ar dxy 18 0.305223 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 8.526652D-01 - MO Center= -5.6D-17, -1.7D-16, -6.2D-17, r^2= 5.8D-01 + MO Center= -8.4D-17, 3.5D-17, 3.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.982879 1 Ar dyy 19 -0.529689 1 Ar dzz - 14 -0.453190 1 Ar dxx 18 -0.206537 1 Ar dyz - 16 -0.170093 1 Ar dxz 15 0.156221 1 Ar dxy - + 16 1.476006 1 Ar dxz 18 -0.865933 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 8.526652D-01 - MO Center= 1.9D-16, -2.0D-17, 1.2D-16, r^2= 5.8D-01 + MO Center= -5.3D-17, 3.7D-17, -5.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.879252 1 Ar dxx 19 -0.840018 1 Ar dzz - 18 0.156317 1 Ar dyz - + 18 1.410198 1 Ar dyz 16 0.904103 1 Ar dxz + 15 -0.241795 1 Ar dxy 14 0.200794 1 Ar dxx + 17 -0.160646 1 Ar dyy + Vector 19 Occ=0.000000D+00 E= 4.151421D+00 - MO Center= -5.3D-17, 1.7D-17, -3.4D-17, r^2= 6.5D-01 + MO Center= -6.7D-17, 5.1D-18, -2.9D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.828221 1 Ar s 14 -2.024991 1 Ar dxx 17 -2.024991 1 Ar dyy 19 -2.024991 1 Ar dzz 4 0.916500 1 Ar s 2 0.679836 1 Ar s 1 -0.197404 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.142087D+02 + MO Center= 2.0D-18, -2.3D-18, 6.5D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996281 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.083294D+01 + MO Center= 4.7D-17, -7.8D-17, 7.5D-17, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045632 1 Ar s 1 -0.311126 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.445689D+00 + MO Center= -3.7D-17, -1.9D-17, -3.9D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.658262 1 Ar px 7 0.658186 1 Ar pz + 6 0.352305 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.445689D+00 + MO Center= -1.6D-17, 7.1D-17, -2.6D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.911850 1 Ar py 7 -0.385559 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.445689D+00 + MO Center= 1.5D-17, -1.8D-17, -1.2D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.739472 1 Ar px 7 -0.639353 1 Ar pz + 6 -0.187204 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-8.816620D-01 + MO Center= -2.7D-16, 3.4D-16, 1.4D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.642679 1 Ar s 4 0.449122 1 Ar s + 2 0.398233 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-3.753362D-01 + MO Center= -5.5D-17, -2.5D-16, -5.0D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.813658 1 Ar py 12 0.332562 1 Ar py + 6 -0.318968 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.753362D-01 + MO Center= 9.6D-17, -2.1D-18, -2.7D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.759588 1 Ar pz 13 0.310462 1 Ar pz + 7 -0.297772 1 Ar pz 8 -0.292495 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-3.753362D-01 + MO Center= 1.8D-16, 1.3D-16, 7.0D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.760291 1 Ar px 11 0.310749 1 Ar px + 5 -0.298047 1 Ar px 10 0.294244 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 4.023200D-01 + MO Center= -1.3D-16, 2.1D-16, -4.5D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.047222 1 Ar pz 10 -0.918385 1 Ar pz + 12 -0.601572 1 Ar py 9 0.527562 1 Ar py + 7 0.257939 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.023200D-01 + MO Center= -1.2D-16, -1.1D-15, -6.8D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.051159 1 Ar py 9 -0.921838 1 Ar py + 13 0.594913 1 Ar pz 10 -0.521722 1 Ar pz + 6 0.258909 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 4.023200D-01 + MO Center= -2.8D-15, 7.2D-17, 3.1D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.203896 1 Ar px 8 -1.055784 1 Ar px + 5 0.296529 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 5.009267D-01 + MO Center= 3.0D-15, 8.6D-16, 7.0D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.957437 1 Ar s 3 -1.332047 1 Ar s + 14 -0.255847 1 Ar dxx 17 -0.255847 1 Ar dyy + 19 -0.255847 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.526652D-01 + MO Center= -1.2D-16, -2.3D-16, 4.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.944030 1 Ar dyy 14 -0.699146 1 Ar dxx + 15 0.258421 1 Ar dxy 19 -0.244884 1 Ar dzz + 18 -0.175366 1 Ar dyz 16 0.150117 1 Ar dxz + + Vector 15 Occ=0.000000D+00 E= 8.526652D-01 + MO Center= 2.5D-17, -2.3D-17, -3.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965536 1 Ar dzz 14 -0.699332 1 Ar dxx + 17 -0.266205 1 Ar dyy + + Vector 16 Occ=0.000000D+00 E= 8.526652D-01 + MO Center= -1.5D-16, 4.8D-17, 4.8D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.645861 1 Ar dxy 18 -0.431652 1 Ar dyz + 17 -0.168069 1 Ar dyy + + Vector 17 Occ=0.000000D+00 E= 8.526652D-01 + MO Center= 7.3D-17, 6.4D-18, -1.2D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.573255 1 Ar dxz 18 0.655001 1 Ar dyz + 15 0.287323 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.526652D-01 + MO Center= 7.0D-17, -1.6D-16, -9.0D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.532491 1 Ar dyz 16 -0.692690 1 Ar dxz + 15 0.366145 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.151421D+00 + MO Center= -9.3D-17, 1.9D-17, 1.5D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.828221 1 Ar s 14 -2.024991 1 Ar dxx + 17 -2.024991 1 Ar dyy 19 -2.024991 1 Ar dzz + 4 0.916500 1 Ar s 2 0.679836 1 Ar s + 1 -0.197404 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.3s wall: 1.3s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 7 9 11 + overlap 1.000 1.000 0.925 0.772 0.699 1.000 0.774 0.746 0.865 0.757 + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 15 14 16 18 17 19 + overlap 0.737 0.979 1.000 0.860 0.761 0.869 0.757 0.772 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.26E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.42E-2 2.60E-2 2.57E-2 2.57E-2 2.57E-2 2.57E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.14 0.14 0.14 0.15 0.15 0.15 2.91E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 2.70E-2 2.95E-2 3.30E-2 2.69E-2 2.81E-2 2.95E-2 4.91E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 3.60E-2 3.85E-2 4.20E-2 3.63E-2 3.87E-2 4.06E-2 6.77E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.70E-2 1.95E-2 2.30E-2 1.69E-2 1.75E-2 1.81E-2 3.01E-4 0.0 0.0 0.0 +dft:excf 35 47 60 2.40E-2 2.50E-2 2.70E-2 2.61E-2 2.68E-2 2.76E-2 4.61E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.10E-4 7.12E-4 7.13E-4 6.48E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.75E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.75E-3 2.00E-3 9.78E-4 9.79E-4 9.79E-4 9.79E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.37E-3 3.38E-3 3.38E-3 6.76E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.14 0.14 0.14 0.15 0.15 0.15 2.92E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 2.13E-3 2.20E-3 2.22E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 7.75E-3 1.00E-2 9.54E-3 9.58E-3 9.59E-3 9.59E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.17 0.18 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 +dft:total 1 1 1 0.18 0.19 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F T T F 0.000000 1.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -25667,12 +43155,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + RPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -25684,7 +43173,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25699,7 +43188,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -25708,17 +43197,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 RPBE (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -25727,191 +43211,466 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 16.0 + Time prior to 1st pass: 16.0 - Time after variat. SCF: 115.0 - Time prior to 1st pass: 115.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4122204050 -5.27D+02 6.14D-03 1.46D-01 115.2 - d= 0,ls=0.0,diis 2 -527.4148151162 -2.59D-03 2.33D-03 7.20D-04 115.5 - d= 0,ls=0.0,diis 3 -527.4148484818 -3.34D-05 1.06D-03 4.32D-04 115.7 - d= 0,ls=0.0,diis 4 -527.4149042995 -5.58D-05 1.37D-05 7.62D-08 116.0 - d= 0,ls=0.0,diis 5 -527.4149043094 -9.90D-09 2.03D-08 1.32D-13 116.2 + d= 0,ls=0.0,diis 1 -527.4122203927 -5.27D+02 3.07D-03 3.66D-02 16.0 + 3.07D-03 3.66D-02 + d= 0,ls=0.0,diis 2 -527.4148151040 -2.59D-03 1.16D-03 1.80D-04 16.0 + 1.16D-03 1.80D-04 + d= 0,ls=0.0,diis 3 -527.4148484814 -3.34D-05 5.31D-04 1.08D-04 16.1 + 5.31D-04 1.08D-04 + d= 0,ls=0.0,diis 4 -527.4149042991 -5.58D-05 6.83D-06 1.91D-08 16.1 + 6.83D-06 1.91D-08 + d= 0,ls=0.0,diis 5 -527.4149043090 -9.90D-09 1.01D-08 3.29D-14 16.1 + 1.01D-08 3.29D-14 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.414904309445 - One electron energy = -728.125928363775 - Coulomb energy = 231.499164830126 - Exchange-Corr. energy = -30.788140775796 + Total DFT energy = -527.414904309020 + One electron energy = -728.125928360096 + Coulomb energy = 231.499164826587 + Exchange-Corr. energy = -30.788140775511 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000114363 - Total iterative time = 1.2s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.142164D+02 - MO Center= -1.7D-18, -4.9D-19, -2.1D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.142164D+02 + MO Center= -5.1D-19, -6.3D-19, -2.1D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996297 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.083515D+01 - MO Center= 4.3D-17, 7.2D-18, 1.7D-17, r^2= 5.8D-02 + + Vector 2 Occ=1.000000D+00 E=-1.083515D+01 + MO Center= -1.2D-17, 1.9D-17, 8.8D-18, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.045846 1 Ar s 1 -0.311162 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.445737D+00 - MO Center= -2.3D-17, 2.4D-17, 6.7D-18, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.445737D+00 + MO Center= 1.8D-18, 9.7D-18, -1.9D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.650868 1 Ar pz 6 0.599003 1 Ar py - 5 -0.456391 1 Ar px - - Vector 4 Occ=2.000000D+00 E=-8.445737D+00 - MO Center= 2.7D-17, -1.1D-17, 5.8D-18, r^2= 5.0D-02 + 7 0.726002 1 Ar pz 6 -0.561078 1 Ar py + 5 -0.385797 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.445737D+00 + MO Center= 4.5D-17, 1.7D-18, 1.8D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.706863 1 Ar pz 5 0.643293 1 Ar px - 6 -0.277932 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-8.445737D+00 - MO Center= -2.0D-17, -1.5D-17, 1.3D-17, r^2= 5.0D-02 + 5 0.917396 1 Ar px 7 0.294250 1 Ar pz + 6 -0.250059 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.445737D+00 + MO Center= 3.4D-18, -5.2D-18, -2.3D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.744766 1 Ar py 5 0.607132 1 Ar px - 7 0.259695 1 Ar pz - - Vector 6 Occ=2.000000D+00 E=-8.821211D-01 - MO Center= 5.4D-17, -1.3D-16, 2.9D-16, r^2= 6.5D-01 + 6 0.783191 1 Ar py 7 0.614056 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-8.821211D-01 + MO Center= -2.6D-16, -1.1D-16, 3.7D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.641809 1 Ar s 4 0.448038 1 Ar s 2 0.397813 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-3.755021D-01 - MO Center= 2.4D-16, 5.6D-17, -1.3D-16, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-3.755021D-01 + MO Center= 1.8D-17, 6.6D-17, -6.7D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.770250 1 Ar py 12 0.315449 1 Ar py - 6 -0.301921 1 Ar py 10 -0.236977 1 Ar pz - - Vector 8 Occ=2.000000D+00 E=-3.755021D-01 - MO Center= -4.3D-17, 2.4D-17, 9.4D-17, r^2= 9.3D-01 + 10 0.659562 1 Ar pz 9 -0.473322 1 Ar py + 13 0.270117 1 Ar pz 7 -0.258534 1 Ar pz + 12 -0.193845 1 Ar py 6 0.185532 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.755021D-01 + MO Center= -4.7D-17, 3.9D-17, 1.1D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.797646 1 Ar px 11 0.326668 1 Ar px - 5 -0.312660 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-3.755021D-01 - MO Center= -3.2D-17, -1.5D-16, -1.8D-16, r^2= 9.3D-01 + 9 0.614697 1 Ar py 10 0.469631 1 Ar pz + 8 0.256914 1 Ar px 12 0.251744 1 Ar py + 6 -0.240948 1 Ar py 13 0.192333 1 Ar pz + 7 -0.184085 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-3.755021D-01 + MO Center= 1.3D-16, -7.3D-17, 6.8D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.765985 1 Ar pz 13 0.313702 1 Ar pz - 7 -0.300250 1 Ar pz 9 0.253916 1 Ar py - + 8 0.770098 1 Ar px 11 0.315386 1 Ar px + 5 -0.301862 1 Ar px 9 -0.250049 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.002294D-01 - MO Center= 1.2D-16, -1.3D-15, 4.2D-17, r^2= 2.5D+00 + MO Center= -2.3D-17, -1.1D-16, -2.2D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.208909 1 Ar py 9 -1.060628 1 Ar py - 6 0.297858 1 Ar py - + 13 1.139278 1 Ar pz 10 -0.999538 1 Ar pz + 12 0.411185 1 Ar py 9 -0.360751 1 Ar py + 7 0.280702 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 4.002294D-01 - MO Center= -6.4D-17, 3.0D-17, -3.4D-16, r^2= 2.5D+00 + MO Center= -6.5D-17, 8.8D-16, -2.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.201653 1 Ar pz 10 -1.054263 1 Ar pz - 7 0.296070 1 Ar pz 11 -0.153947 1 Ar px - + 12 1.139374 1 Ar py 9 -0.999623 1 Ar py + 13 -0.410460 1 Ar pz 10 0.360114 1 Ar pz + 6 0.280726 1 Ar py + Vector 12 Occ=0.000000D+00 E= 4.002294D-01 - MO Center= 8.5D-16, 3.3D-17, -1.9D-16, r^2= 2.5D+00 + MO Center= -6.9D-16, -4.8D-17, -3.0D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.199193 1 Ar px 8 -1.052104 1 Ar px - 5 0.295464 1 Ar px 13 0.153143 1 Ar pz - + 11 1.210765 1 Ar px 8 -1.062257 1 Ar px + 5 0.298315 1 Ar px + Vector 13 Occ=0.000000D+00 E= 5.022470D-01 - MO Center= -1.0D-15, 1.4D-15, 1.3D-16, r^2= 1.7D+00 + MO Center= 7.8D-16, -1.0D-15, 3.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.957679 1 Ar s 3 -1.331512 1 Ar s 14 -0.255996 1 Ar dxx 17 -0.255996 1 Ar dyy 19 -0.255996 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.519025D-01 - MO Center= 9.8D-17, -2.0D-16, 7.1D-17, r^2= 5.8D-01 + MO Center= 1.6D-17, -5.7D-18, 8.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.998500 1 Ar dyy 14 -0.535329 1 Ar dxx - 19 -0.463171 1 Ar dzz - + 19 0.950452 1 Ar dzz 17 -0.743765 1 Ar dyy + 14 -0.206687 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 8.519025D-01 - MO Center= 9.1D-17, -3.3D-18, 1.7D-17, r^2= 5.8D-01 + MO Center= 6.7D-17, 1.6D-17, 2.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.875159 1 Ar dzz 14 0.836290 1 Ar dxx - 16 0.190837 1 Ar dxz 18 -0.167403 1 Ar dyz - + 14 0.978402 1 Ar dxx 17 -0.668143 1 Ar dyy + 19 -0.310259 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 8.519025D-01 - MO Center= 5.8D-17, -2.2D-17, 6.5D-18, r^2= 5.8D-01 + MO Center= 6.7D-17, 6.9D-17, -1.4D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.710847 1 Ar dxy 16 -0.229476 1 Ar dxz - + 18 1.583162 1 Ar dyz 15 -0.595118 1 Ar dxy + 16 0.372784 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 8.519025D-01 - MO Center= 2.6D-17, 6.4D-17, 5.2D-16, r^2= 5.8D-01 + MO Center= 1.5D-16, 4.6D-17, 1.4D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.698256 1 Ar dxz 15 0.211391 1 Ar dxy - 18 0.191797 1 Ar dyz - + 16 1.583049 1 Ar dxz 15 0.693683 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 8.519025D-01 - MO Center= 4.0D-17, -1.8D-16, -1.1D-16, r^2= 5.8D-01 + MO Center= 6.2D-17, 1.1D-16, -2.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.707140 1 Ar dyz 15 -0.162284 1 Ar dxy - 16 -0.153707 1 Ar dxz - + 15 1.471224 1 Ar dxy 18 0.692861 1 Ar dyz + 16 -0.595478 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.153040D+00 - MO Center= -2.1D-19, -3.8D-17, 1.0D-16, r^2= 6.5D-01 + MO Center= 1.4D-19, 6.6D-17, -5.5D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.828548 1 Ar s 14 -2.024966 1 Ar dxx 17 -2.024966 1 Ar dyy 19 -2.024966 1 Ar dzz 4 0.916515 1 Ar s 2 0.679755 1 Ar s 1 -0.197362 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.142164D+02 + MO Center= 1.9D-18, -4.1D-18, -2.1D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996297 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.083515D+01 + MO Center= 3.5D-17, -8.4D-17, 1.0D-16, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045846 1 Ar s 1 -0.311162 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.445737D+00 + MO Center= 2.8D-17, 2.1D-17, -1.2D-16, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.908417 1 Ar pz 5 -0.320622 1 Ar px + 6 -0.250413 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.445737D+00 + MO Center= -5.0D-17, 2.8D-18, -4.2D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.934891 1 Ar px 7 0.273560 1 Ar pz + 6 -0.204621 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.445737D+00 + MO Center= 1.5D-17, 4.8D-17, -1.6D-18, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.941356 1 Ar py 7 0.301114 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-8.821211D-01 + MO Center= -2.8D-16, -6.0D-18, -1.1D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.641809 1 Ar s 4 0.448038 1 Ar s + 2 0.397813 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-3.755021D-01 + MO Center= -9.0D-17, -1.5D-16, -9.5D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.770197 1 Ar py 12 0.315427 1 Ar py + 6 -0.301900 1 Ar py 10 -0.254303 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-3.755021D-01 + MO Center= 1.6D-16, -9.1D-17, -1.2D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.736867 1 Ar px 10 -0.346503 1 Ar pz + 11 0.301777 1 Ar px 5 -0.288836 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-3.755021D-01 + MO Center= 7.3D-18, -1.1D-17, 1.5D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.692587 1 Ar pz 8 0.338970 1 Ar px + 13 0.283642 1 Ar pz 7 -0.271479 1 Ar pz + 9 0.264262 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.002294D-01 + MO Center= 3.0D-17, 1.1D-15, 2.1D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.197226 1 Ar py 9 -1.050379 1 Ar py + 6 0.294980 1 Ar py 13 0.179313 1 Ar pz + 10 -0.157319 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.002294D-01 + MO Center= -2.7D-16, 3.3D-17, -7.3D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.159902 1 Ar pz 10 -1.017633 1 Ar pz + 11 0.310272 1 Ar px 7 0.285784 1 Ar pz + 8 -0.272215 1 Ar px 12 -0.161505 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 4.002294D-01 + MO Center= -1.2D-15, -7.8D-17, 1.5D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.170143 1 Ar px 8 -1.026618 1 Ar px + 13 -0.300332 1 Ar pz 5 0.288307 1 Ar px + 10 0.263494 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 5.022470D-01 + MO Center= 1.6D-15, -1.2D-15, 3.0D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.957679 1 Ar s 3 -1.331512 1 Ar s + 14 -0.255996 1 Ar dxx 17 -0.255996 1 Ar dyy + 19 -0.255996 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.519025D-01 + MO Center= 2.5D-17, 5.0D-17, 4.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.997498 1 Ar dzz 17 -0.503119 1 Ar dyy + 14 -0.494379 1 Ar dxx + + Vector 15 Occ=0.000000D+00 E= 8.519025D-01 + MO Center= 2.7D-17, -1.4D-17, 8.2D-19, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.866143 1 Ar dxx 17 -0.862391 1 Ar dyy + + Vector 16 Occ=0.000000D+00 E= 8.519025D-01 + MO Center= 3.4D-17, 1.2D-16, -6.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.495873 1 Ar dxy 16 -0.708262 1 Ar dxz + 18 0.496363 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.519025D-01 + MO Center= -2.1D-17, 3.6D-17, 1.7D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.230778 1 Ar dxz 18 1.204516 1 Ar dyz + 15 0.183272 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.519025D-01 + MO Center= -2.0D-18, 1.8D-17, 3.8D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.140276 1 Ar dyz 16 -0.988153 1 Ar dxz + 15 -0.843424 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.153040D+00 + MO Center= -1.3D-18, 3.5D-17, -6.5D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.828548 1 Ar s 14 -2.024966 1 Ar dxx + 17 -2.024966 1 Ar dyy 19 -2.024966 1 Ar dzz + 4 0.916515 1 Ar s 2 0.679755 1 Ar s + 1 -0.197362 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.3s wall: 1.3s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 9 8 11 + overlap 1.000 1.000 0.932 0.999 0.933 1.000 0.792 0.865 0.917 0.850 + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 14 15 17 18 16 19 + overlap 0.878 0.957 1.000 0.949 0.950 0.752 0.759 0.988 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.25E-4 2.26E-4 4.53E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.37E-2 2.50E-2 2.56E-2 2.56E-2 2.56E-2 2.56E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.14 0.14 0.15 0.15 0.15 0.15 2.96E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 2.50E-2 2.80E-2 3.10E-2 2.68E-2 2.83E-2 2.95E-2 4.92E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 3.60E-2 3.90E-2 4.20E-2 3.64E-2 3.90E-2 4.09E-2 6.82E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.70E-2 1.85E-2 2.00E-2 1.71E-2 1.78E-2 1.85E-2 3.09E-4 0.0 0.0 0.0 +dft:excf 35 47 60 2.40E-2 2.72E-2 2.90E-2 2.77E-2 2.84E-2 2.93E-2 4.89E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 7.16E-4 7.17E-4 7.19E-4 6.54E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.77E-5 3.96E-5 7.92E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.68E-4 9.69E-4 9.69E-4 9.69E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 3.36E-3 3.36E-3 3.36E-3 6.73E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.14 0.14 0.15 0.15 0.15 0.15 2.98E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.75E-3 2.00E-3 2.12E-3 2.19E-3 2.22E-3 2.92E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 7.00E-3 9.00E-3 9.58E-3 9.62E-3 9.63E-3 9.63E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.18 0.18 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 +dft:total 1 1 1 0.19 0.19 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F T 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 T T F F F 1.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -25929,12 +43688,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PBEOP Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + OP_PBE96 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -25946,7 +43706,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25961,7 +43721,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -25970,17 +43730,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBEOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 111, 5656 (1999) doi:10.1063/1.479954) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -25989,192 +43744,475 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 16.2 + Time prior to 1st pass: 16.2 - Time after variat. SCF: 116.3 - Time prior to 1st pass: 116.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.2833028647 -5.27D+02 6.62D-03 2.01D-01 116.5 - d= 0,ls=0.0,diis 2 -527.2868229518 -3.52D-03 1.97D-03 6.83D-04 116.7 - d= 0,ls=0.0,diis 3 -527.2868476349 -2.47D-05 9.34D-04 3.24D-04 116.9 - d= 0,ls=0.0,diis 4 -527.2868897986 -4.22D-05 8.01D-06 9.90D-08 117.2 - d= 0,ls=0.0,diis 5 -527.2868898009 -2.32D-09 7.87D-08 2.15D-12 117.4 + d= 0,ls=0.0,diis 1 -527.2833028523 -5.27D+02 3.31D-03 5.02D-02 16.2 + 3.31D-03 5.02D-02 + d= 0,ls=0.0,diis 2 -527.2868229395 -3.52D-03 9.87D-04 1.71D-04 16.2 + 9.87D-04 1.71D-04 + d= 0,ls=0.0,diis 3 -527.2868476345 -2.47D-05 4.67D-04 8.11D-05 16.3 + 4.67D-04 8.11D-05 + d= 0,ls=0.0,diis 4 -527.2868897981 -4.22D-05 4.00D-06 2.47D-08 16.3 + 4.00D-06 2.47D-08 + d= 0,ls=0.0,diis 5 -527.2868898005 -2.32D-09 3.94D-08 5.36D-13 16.3 + 3.94D-08 5.36D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.286889800899 - One electron energy = -728.075652671414 - Coulomb energy = 231.442258823005 - Exchange-Corr. energy = -30.653495952489 + Total DFT energy = -527.286889800471 + One electron energy = -728.075652667613 + Coulomb energy = 231.442258819333 + Exchange-Corr. energy = -30.653495952192 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000115491 - Total iterative time = 1.1s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.142196D+02 - MO Center= -3.5D-18, 3.8D-18, -4.9D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.142196D+02 + MO Center= -2.0D-18, 2.4D-18, -3.9D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996248 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.082441D+01 - MO Center= -1.6D-17, -9.0D-17, 1.2D-16, r^2= 5.8D-02 + + Vector 2 Occ=1.000000D+00 E=-1.082441D+01 + MO Center= -6.8D-17, -4.1D-18, 4.2D-19, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.044584 1 Ar s 1 -0.310855 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.447717D+00 - MO Center= -5.1D-17, -3.7D-18, 8.2D-18, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.447717D+00 + MO Center= 2.9D-17, -1.5D-17, -8.6D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.941267 1 Ar px 6 -0.314364 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-8.447717D+00 - MO Center= 2.0D-17, 5.5D-17, -9.8D-17, r^2= 5.0D-02 + 7 0.740694 1 Ar pz 5 0.626329 1 Ar px + 6 -0.222085 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.447717D+00 + MO Center= 4.4D-17, -1.4D-17, -1.4D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.828135 1 Ar pz 6 -0.500598 1 Ar py - 5 -0.232013 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-8.447717D+00 - MO Center= 7.9D-18, 3.0D-17, -1.0D-17, r^2= 5.0D-02 + 5 0.750836 1 Ar px 7 -0.650879 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.447717D+00 + MO Center= -1.3D-18, 1.7D-18, 1.4D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.800508 1 Ar py 7 0.546809 1 Ar pz - 5 0.224552 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-8.733639D-01 - MO Center= 7.5D-17, -9.9D-17, -3.3D-16, r^2= 6.5D-01 + 6 0.968543 1 Ar py 5 0.184915 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-8.733639D-01 + MO Center= 1.2D-16, 7.7D-17, 2.5D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.653391 1 Ar s 4 0.449898 1 Ar s 2 0.400789 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-3.684525D-01 - MO Center= -7.2D-17, 1.1D-16, -1.3D-16, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-3.684525D-01 + MO Center= -2.5D-16, -1.6D-16, 5.3D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 -0.518471 1 Ar pz 9 0.487517 1 Ar py - 8 -0.394425 1 Ar px 13 -0.213758 1 Ar pz - 7 0.203597 1 Ar pz 12 0.200996 1 Ar py - 6 -0.191441 1 Ar py 11 -0.162615 1 Ar px - 5 0.154885 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-3.684525D-01 - MO Center= 1.3D-17, -5.5D-17, -7.0D-17, r^2= 9.3D-01 + 9 0.580265 1 Ar py 8 0.564907 1 Ar px + 12 0.239235 1 Ar py 11 0.232903 1 Ar px + 6 -0.227862 1 Ar py 5 -0.221831 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-3.684525D-01 + MO Center= 2.2D-16, -7.4D-17, -2.5D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.708399 1 Ar px 10 -0.339464 1 Ar pz - 11 0.292062 1 Ar px 5 -0.278179 1 Ar px - 9 0.212111 1 Ar py - - Vector 9 Occ=2.000000D+00 E=-3.684525D-01 - MO Center= 6.0D-19, 3.2D-16, 2.7D-16, r^2= 9.3D-01 + 10 0.584140 1 Ar pz 8 -0.443513 1 Ar px + 9 0.352325 1 Ar py 13 0.240832 1 Ar pz + 7 -0.229384 1 Ar pz 11 -0.182854 1 Ar px + 5 0.174162 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-3.684525D-01 + MO Center= -7.7D-18, 1.4D-16, 3.4D-18, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.615948 1 Ar py 10 0.527264 1 Ar pz - 12 0.253946 1 Ar py 6 -0.241875 1 Ar py - 13 0.217383 1 Ar pz 7 -0.207050 1 Ar pz - + 10 0.560899 1 Ar pz 9 -0.448570 1 Ar py + 8 0.382404 1 Ar px 13 0.231250 1 Ar pz + 7 -0.220258 1 Ar pz 12 -0.184939 1 Ar py + 6 0.176148 1 Ar py 11 0.157659 1 Ar px + 5 -0.150165 1 Ar px + Vector 10 Occ=0.000000D+00 E= 3.969890D-01 - MO Center= -1.2D-15, -1.3D-16, 7.6D-17, r^2= 2.5D+00 + MO Center= 1.7D-15, 6.6D-17, 3.8D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.207699 1 Ar px 8 -1.061058 1 Ar px - 5 0.298480 1 Ar px - + 11 1.179268 1 Ar px 8 -1.036079 1 Ar px + 5 0.291453 1 Ar px 13 0.265673 1 Ar pz + 10 -0.233415 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 3.969890D-01 - MO Center= 9.9D-17, 3.3D-17, 1.3D-15, r^2= 2.5D+00 + MO Center= 3.0D-16, 2.3D-15, -2.1D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.208211 1 Ar pz 10 -1.061508 1 Ar pz - 7 0.298606 1 Ar pz - + 12 0.888751 1 Ar py 13 -0.812653 1 Ar pz + 9 -0.780838 1 Ar py 10 0.713980 1 Ar pz + 6 0.219653 1 Ar py 7 -0.200845 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 3.969890D-01 - MO Center= 1.4D-16, -3.7D-15, -4.1D-17, r^2= 2.5D+00 + MO Center= -5.4D-16, 1.9D-15, 2.0D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.210104 1 Ar py 9 -1.063172 1 Ar py - 6 0.299074 1 Ar py - + 13 0.857695 1 Ar pz 12 0.819375 1 Ar py + 10 -0.753552 1 Ar pz 9 -0.719885 1 Ar py + 11 -0.244155 1 Ar px 8 0.214509 1 Ar px + 7 0.211977 1 Ar pz 6 0.202507 1 Ar py + Vector 13 Occ=0.000000D+00 E= 5.003988D-01 - MO Center= 1.1D-15, 3.7D-15, -1.2D-15, r^2= 1.7D+00 + MO Center= -1.4D-15, -4.1D-15, -3.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.957321 1 Ar s 3 -1.333497 1 Ar s 14 -0.254803 1 Ar dxx 17 -0.254803 1 Ar dyy 19 -0.254803 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.625677D-01 - MO Center= -5.8D-17, 1.1D-16, -6.0D-18, r^2= 5.8D-01 + MO Center= -1.0D-16, -2.0D-18, -1.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.726682 1 Ar dxy - + 14 0.876335 1 Ar dxx 19 -0.854530 1 Ar dzz + Vector 15 Occ=0.000000D+00 E= 8.625677D-01 - MO Center= -1.4D-16, -2.0D-17, 2.9D-16, r^2= 5.8D-01 + MO Center= -8.2D-17, -9.3D-17, 2.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.703964 1 Ar dxz 18 0.303682 1 Ar dyz - + 17 0.999039 1 Ar dyy 19 -0.517558 1 Ar dzz + 14 -0.481480 1 Ar dxx + Vector 16 Occ=0.000000D+00 E= 8.625677D-01 - MO Center= 2.4D-17, -1.3D-16, -2.5D-16, r^2= 5.8D-01 + MO Center= 1.0D-16, -2.1D-16, -6.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.702399 1 Ar dyz 16 -0.300791 1 Ar dxz - + 15 1.649012 1 Ar dxy 18 -0.416974 1 Ar dyz + 16 0.323919 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 8.625677D-01 - MO Center= -9.4D-17, -2.4D-16, 3.1D-17, r^2= 5.8D-01 + MO Center= 1.2D-16, 1.1D-17, 5.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.989176 1 Ar dyy 14 -0.602766 1 Ar dxx - 19 -0.386410 1 Ar dzz - + 16 1.688500 1 Ar dxz 18 0.277220 1 Ar dyz + 15 -0.260019 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 8.625677D-01 - MO Center= -2.3D-16, -1.3D-17, -1.4D-16, r^2= 5.8D-01 + MO Center= -1.8D-17, -2.5D-17, -9.6D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.922183 1 Ar dzz 14 -0.793939 1 Ar dxx - + 18 1.658063 1 Ar dyz 15 0.458038 1 Ar dxy + 16 -0.200896 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.144564D+00 - MO Center= 1.8D-17, -1.0D-16, -6.8D-17, r^2= 6.5D-01 + MO Center= 4.1D-17, -4.8D-18, 8.0D-19, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.825921 1 Ar s 14 -2.025148 1 Ar dxx 17 -2.025148 1 Ar dyy 19 -2.025148 1 Ar dzz 4 0.916370 1 Ar s 2 0.679940 1 Ar s 1 -0.197477 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.142196D+02 + MO Center= -7.7D-19, 1.3D-18, -4.7D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996248 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.082441D+01 + MO Center= 4.2D-17, 3.1D-18, 5.3D-17, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044584 1 Ar s 1 -0.310855 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.447717D+00 + MO Center= -2.2D-17, 1.2D-17, -3.4D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.850764 1 Ar py 5 0.409196 1 Ar px + 7 -0.314636 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.447717D+00 + MO Center= -4.9D-17, 5.7D-17, -1.1D-19, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.839739 1 Ar px 6 -0.485811 1 Ar py + 7 -0.221503 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.447717D+00 + MO Center= -2.8D-17, 4.1D-18, -3.7D-18, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.917702 1 Ar pz 5 0.342978 1 Ar px + 6 0.174427 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-8.733639D-01 + MO Center= 2.1D-16, 1.3D-16, 2.8D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.653391 1 Ar s 4 0.449898 1 Ar s + 2 0.400789 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-3.684525D-01 + MO Center= 1.5D-16, -5.2D-17, -2.0D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.783134 1 Ar pz 13 0.322875 1 Ar pz + 7 -0.307526 1 Ar pz 9 0.171857 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.684525D-01 + MO Center= 1.5D-16, -2.8D-17, 5.2D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.667307 1 Ar py 8 -0.461038 1 Ar px + 12 0.275121 1 Ar py 6 -0.262042 1 Ar py + 11 -0.190079 1 Ar px 5 0.181044 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-3.684525D-01 + MO Center= -2.9D-16, -9.2D-17, -1.6D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.655956 1 Ar px 9 0.432693 1 Ar py + 11 0.270441 1 Ar px 5 -0.257585 1 Ar px + 10 -0.211080 1 Ar pz 12 0.178393 1 Ar py + 6 -0.169913 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 3.969890D-01 + MO Center= -1.7D-15, 2.0D-15, -3.2D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.906932 1 Ar py 9 -0.796811 1 Ar py + 11 -0.791796 1 Ar px 8 0.695655 1 Ar px + 6 0.224146 1 Ar py 5 -0.195691 1 Ar px + + Vector 11 Occ=0.000000D+00 E= 3.969890D-01 + MO Center= 1.4D-15, 1.3D-15, 7.2D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.825988 1 Ar px 12 0.781353 1 Ar py + 8 -0.725695 1 Ar px 9 -0.686480 1 Ar py + 13 0.416963 1 Ar pz 10 -0.366334 1 Ar pz + 5 0.204141 1 Ar px 6 0.193110 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 3.969890D-01 + MO Center= 6.3D-16, 3.5D-16, -1.9D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.129429 1 Ar pz 10 -0.992292 1 Ar pz + 11 -0.396773 1 Ar px 8 0.348596 1 Ar px + 7 0.279136 1 Ar pz 12 -0.183271 1 Ar py + 9 0.161018 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.003988D-01 + MO Center= -3.2D-16, -3.3D-15, 1.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.957321 1 Ar s 3 -1.333497 1 Ar s + 14 -0.254803 1 Ar dxx 17 -0.254803 1 Ar dyy + 19 -0.254803 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.625677D-01 + MO Center= -3.1D-17, -3.1D-16, -4.7D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.898686 1 Ar dzz 17 0.820662 1 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.625677D-01 + MO Center= 1.3D-16, 1.9D-18, -6.0D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.994780 1 Ar dxx 17 -0.567033 1 Ar dyy + 19 -0.427747 1 Ar dzz + + Vector 16 Occ=0.000000D+00 E= 8.625677D-01 + MO Center= -2.1D-17, -6.1D-17, 4.1D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.306701 1 Ar dxy 16 -0.815524 1 Ar dxz + 18 -0.786467 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.625677D-01 + MO Center= -9.9D-17, -5.6D-17, 9.1D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.238167 1 Ar dxz 15 1.087329 1 Ar dxy + 18 0.523334 1 Ar dyz + + Vector 18 Occ=0.000000D+00 E= 8.625677D-01 + MO Center= 1.7D-16, -2.0D-16, 2.8D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.446150 1 Ar dyz 16 -0.886725 1 Ar dxz + 15 0.323500 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.144564D+00 + MO Center= 5.5D-18, -3.5D-18, 3.5D-18, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.825921 1 Ar s 14 -2.025148 1 Ar dxx + 17 -2.025148 1 Ar dyy 19 -2.025148 1 Ar dzz + 4 0.916370 1 Ar s 2 0.679940 1 Ar s + 1 -0.197477 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.2s wall: 1.2s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 9 7 8 11 + overlap 1.000 1.000 0.864 0.808 0.866 1.000 0.914 0.690 0.773 0.779 + alpha 11 12 13 14 15 16 17 18 19 + beta 12 12 13 15 14 16 17 18 19 + overlap 0.771 0.624 1.000 0.833 0.833 0.739 0.653 0.909 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.24E-4 2.27E-4 4.53E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.45E-2 2.50E-2 2.52E-2 2.52E-2 2.52E-2 2.52E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.12 0.13 0.13 0.13 0.13 0.13 2.63E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 2.70E-2 2.92E-2 3.10E-2 2.74E-2 2.82E-2 2.90E-2 4.84E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 3.70E-2 3.90E-2 4.20E-2 3.72E-2 3.90E-2 4.06E-2 6.77E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.60E-2 1.67E-2 1.80E-2 1.66E-2 1.75E-2 1.86E-2 3.10E-4 0.0 0.0 0.0 +dft:excf 35 47 60 8.00E-3 1.12E-2 1.40E-2 1.15E-2 1.21E-2 1.29E-2 2.15E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.10E-4 7.11E-4 7.13E-4 6.48E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.81E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 9.69E-4 9.70E-4 9.73E-4 9.73E-5 0.0 0.0 0.0 +dft:diis 5 5 5 9.99E-4 1.75E-3 2.00E-3 3.36E-3 3.36E-3 3.36E-3 6.73E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.12 0.13 0.13 0.13 0.13 0.13 2.64E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.00E-3 1.00E-3 2.13E-3 2.19E-3 2.21E-3 2.91E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 7.00E-3 1.00E-2 9.73E-3 9.76E-3 9.78E-3 9.78E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.16 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft:total 1 1 1 0.17 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F T 0.000000 0.000000 + 26 F F T T F 0.000000 0.720000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 T T F F F 1.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -26192,12 +44230,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PW6B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + PW6B95 GGA Exchange Functional 0.720 + PW6B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -26209,7 +44249,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -26224,7 +44264,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -26233,18 +44273,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 PW6B95 (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -26253,191 +44287,466 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 16.3 + Time prior to 1st pass: 16.3 - Time after variat. SCF: 117.5 - Time prior to 1st pass: 117.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.8552167214 -5.28D+02 6.38D-03 7.59D-02 117.8 - d= 0,ls=0.0,diis 2 -527.8569089520 -1.69D-03 3.51D-03 1.61D-03 118.0 - d= 0,ls=0.0,diis 3 -527.8570523896 -1.43D-04 1.33D-03 6.97D-04 118.3 - d= 0,ls=0.0,diis 4 -527.8571380930 -8.57D-05 2.08D-05 1.65D-07 118.6 - d= 0,ls=0.0,diis 5 -527.8571381133 -2.04D-08 4.77D-07 7.84D-11 118.9 + d= 0,ls=0.0,diis 1 -527.8552167142 -5.28D+02 3.19D-03 1.90D-02 16.4 + 3.19D-03 1.90D-02 + d= 0,ls=0.0,diis 2 -527.8569089448 -1.69D-03 1.75D-03 4.02D-04 16.4 + 1.75D-03 4.02D-04 + d= 0,ls=0.0,diis 3 -527.8570523884 -1.43D-04 6.65D-04 1.74D-04 16.5 + 6.65D-04 1.74D-04 + d= 0,ls=0.0,diis 4 -527.8571380918 -8.57D-05 1.04D-05 4.12D-08 16.5 + 1.04D-05 4.12D-08 + d= 0,ls=0.0,diis 5 -527.8571381122 -2.04D-08 2.38D-07 1.96D-11 16.5 + 2.38D-07 1.96D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.857138113348 - One electron energy = -728.364647809808 - Coulomb energy = 231.761646839313 - Exchange-Corr. energy = -31.254137142853 + Total DFT energy = -527.857138112175 + One electron energy = -728.364647836460 + Coulomb energy = 231.761646868486 + Exchange-Corr. energy = -31.254137144201 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000111475 - Total iterative time = 1.4s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.155400D+02 - MO Center= -4.0D-18, -5.3D-18, -1.1D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.155400D+02 + MO Center= 3.3D-19, -9.7D-19, -5.3D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996379 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.125455D+01 - MO Center= -8.7D-17, -2.7D-17, 2.3D-18, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.125455D+01 + MO Center= 5.3D-17, -4.4D-17, 2.5D-16, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.047545 1 Ar s 1 -0.311664 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.781134D+00 - MO Center= 2.2D-17, 6.8D-19, 2.1D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.781134D+00 + MO Center= -9.5D-17, -4.2D-17, -3.5D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.954697 1 Ar px 6 0.213826 1 Ar py - 7 0.188826 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-8.781134D+00 - MO Center= 1.4D-17, -6.8D-18, -1.4D-17, r^2= 5.0D-02 + 5 0.773993 1 Ar px 7 0.557042 1 Ar pz + 6 0.288898 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.781134D+00 + MO Center= 6.5D-17, 8.8D-17, -1.6D-16, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.906001 1 Ar pz 6 -0.405171 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-8.781134D+00 - MO Center= -3.1D-17, 2.1D-17, 3.7D-17, r^2= 5.0D-02 + 7 0.792673 1 Ar pz 6 -0.449951 1 Ar py + 5 -0.402539 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.781134D+00 + MO Center= -1.5D-17, 1.5D-17, 1.8D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.884838 1 Ar py 7 0.369230 1 Ar pz - 5 -0.271208 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-9.950629D-01 - MO Center= -5.1D-17, 4.0D-17, -5.4D-17, r^2= 6.5D-01 + 6 0.840777 1 Ar py 5 -0.481374 1 Ar px + 7 0.232803 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-9.950629D-01 + MO Center= 2.2D-17, -3.0D-18, -7.6D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.648021 1 Ar s 4 0.448770 1 Ar s 2 0.396430 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.433859D-01 - MO Center= -1.3D-16, 9.5D-17, -1.3D-16, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-4.433859D-01 + MO Center= 5.7D-17, 9.3D-17, -8.1D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.786161 1 Ar px 11 0.316407 1 Ar px - 5 -0.305834 1 Ar px 10 0.184490 1 Ar pz - - Vector 8 Occ=2.000000D+00 E=-4.433859D-01 - MO Center= 3.9D-17, -6.5D-17, -4.1D-19, r^2= 9.3D-01 + 9 0.783545 1 Ar py 12 0.315354 1 Ar py + 6 -0.304816 1 Ar py 10 -0.233253 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-4.433859D-01 + MO Center= -8.3D-17, 3.7D-20, 5.5D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.790324 1 Ar pz 13 0.318082 1 Ar pz - 7 -0.307453 1 Ar pz 8 -0.199143 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-4.433859D-01 - MO Center= -1.7D-16, 9.3D-17, -1.5D-16, r^2= 9.3D-01 + 10 0.701454 1 Ar pz 8 0.379252 1 Ar px + 13 0.282315 1 Ar pz 7 -0.272881 1 Ar pz + 9 0.186187 1 Ar py 11 0.152638 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-4.433859D-01 + MO Center= 2.9D-16, -9.5D-17, -2.6D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.803629 1 Ar py 12 0.323437 1 Ar py - 6 -0.312630 1 Ar py - + 8 0.724235 1 Ar px 10 -0.352265 1 Ar pz + 11 0.291484 1 Ar px 5 -0.281744 1 Ar px + Vector 10 Occ=0.000000D+00 E= 4.448116D-01 - MO Center= 1.7D-15, -1.4D-16, 1.5D-16, r^2= 2.5D+00 + MO Center= -4.2D-17, -1.1D-15, 1.8D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.196622 1 Ar px 8 -1.046027 1 Ar px - 5 0.292075 1 Ar px 13 0.165817 1 Ar pz - + 13 1.079474 1 Ar pz 10 -0.943622 1 Ar pz + 12 -0.552013 1 Ar py 9 0.482543 1 Ar py + 7 0.263481 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 4.448116D-01 - MO Center= -2.3D-16, -1.6D-16, 1.7D-15, r^2= 2.5D+00 + MO Center= -9.5D-16, -9.5D-16, -4.9D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.195159 1 Ar pz 10 -1.044748 1 Ar pz - 7 0.291718 1 Ar pz 11 -0.175076 1 Ar px - 8 0.153042 1 Ar px - + 11 0.804573 1 Ar px 12 0.800492 1 Ar py + 8 -0.703317 1 Ar px 9 -0.699750 1 Ar py + 13 0.427113 1 Ar pz 10 -0.373361 1 Ar pz + 5 0.196382 1 Ar px 6 0.195386 1 Ar py + Vector 12 Occ=0.000000D+00 E= 4.448116D-01 - MO Center= -7.0D-17, -9.7D-16, -2.3D-16, r^2= 2.5D+00 + MO Center= -1.8D-15, 1.3D-15, 8.0D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.203289 1 Ar py 9 -1.051855 1 Ar py - 6 0.293702 1 Ar py - + 11 0.906998 1 Ar px 8 -0.792852 1 Ar px + 12 -0.724599 1 Ar py 9 0.633409 1 Ar py + 13 -0.350515 1 Ar pz 10 0.306403 1 Ar pz + 5 0.221382 1 Ar px 6 -0.176862 1 Ar py + Vector 13 Occ=0.000000D+00 E= 5.494836D-01 - MO Center= -1.5D-15, 1.2D-15, -1.8D-15, r^2= 1.7D+00 + MO Center= 2.6D-15, 5.1D-16, -2.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.960778 1 Ar s 3 -1.318909 1 Ar s 14 -0.262546 1 Ar dxx 17 -0.262546 1 Ar dyy 19 -0.262546 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.335310D-01 - MO Center= -3.6D-17, 9.2D-17, -1.5D-17, r^2= 5.8D-01 + MO Center= -2.8D-18, -1.2D-17, 1.9D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.701293 1 Ar dxy 19 -0.156849 1 Ar dzz - + 19 0.975515 1 Ar dzz 14 -0.668403 1 Ar dxx + 17 -0.307113 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 9.335310D-01 - MO Center= -5.6D-17, 1.2D-16, -3.5D-18, r^2= 5.8D-01 + MO Center= 1.5D-16, 1.5D-16, -4.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.935854 1 Ar dzz 18 0.493806 1 Ar dyz - 17 -0.489260 1 Ar dyy 14 -0.446594 1 Ar dxx - 15 0.276702 1 Ar dxy 16 -0.224283 1 Ar dxz - + 17 0.947786 1 Ar dyy 14 -0.732904 1 Ar dxx + 19 -0.214883 1 Ar dzz 16 0.163811 1 Ar dxz + Vector 16 Occ=0.000000D+00 E= 9.335310D-01 - MO Center= -5.2D-18, -1.4D-17, 3.1D-17, r^2= 5.8D-01 + MO Center= 2.1D-16, 4.7D-17, -4.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.706175 1 Ar dxz 15 0.161450 1 Ar dxy - + 16 1.446141 1 Ar dxz 18 0.732027 1 Ar dyz + 15 0.572326 1 Ar dxy + Vector 17 Occ=0.000000D+00 E= 9.335310D-01 - MO Center= 2.1D-17, 2.2D-16, 1.5D-16, r^2= 5.8D-01 + MO Center= 8.6D-17, 1.4D-16, -5.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.641173 1 Ar dyz 19 -0.278719 1 Ar dzz - 17 0.249991 1 Ar dyy - + 15 1.525899 1 Ar dxy 18 -0.792956 1 Ar dyz + 16 -0.192665 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 9.335310D-01 - MO Center= 5.3D-17, 5.9D-17, -9.8D-18, r^2= 5.8D-01 + MO Center= -1.2D-16, 1.2D-16, -2.2D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.888715 1 Ar dxx 17 -0.828358 1 Ar dyy - 18 0.201364 1 Ar dyz - + 18 1.350058 1 Ar dyz 16 -0.913397 1 Ar dxz + 15 0.585408 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.249521D+00 - MO Center= 1.7D-17, 3.3D-17, 3.8D-17, r^2= 6.5D-01 + MO Center= -2.4D-18, 9.1D-18, -3.2D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.831820 1 Ar s 14 -2.024126 1 Ar dxx 17 -2.024126 1 Ar dyy 19 -2.024126 1 Ar dzz 4 0.909508 1 Ar s 2 0.677955 1 Ar s 1 -0.196936 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.155400D+02 + MO Center= 9.2D-20, 5.4D-19, -2.5D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996379 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.125455D+01 + MO Center= -3.7D-17, 3.7D-17, 7.6D-17, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047545 1 Ar s 1 -0.311664 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.781134D+00 + MO Center= 4.9D-17, 3.7D-18, -4.1D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.760202 1 Ar px 7 -0.589327 1 Ar pz + 6 0.260019 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.781134D+00 + MO Center= -2.5D-17, 5.6D-18, 1.2D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.623028 1 Ar px 7 0.570587 1 Ar pz + 6 -0.528290 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.781134D+00 + MO Center= -1.5D-17, -8.4D-17, -1.6D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.803818 1 Ar py 7 0.565639 1 Ar pz + 5 0.163560 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-9.950629D-01 + MO Center= -3.9D-17, -9.4D-17, 7.9D-18, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.648021 1 Ar s 4 0.448770 1 Ar s + 2 0.396430 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.433859D-01 + MO Center= -9.1D-18, -1.5D-16, -3.7D-18, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.815957 1 Ar py 12 0.328399 1 Ar py + 6 -0.317425 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-4.433859D-01 + MO Center= -6.2D-17, -4.0D-17, -3.1D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.794058 1 Ar pz 13 0.319585 1 Ar pz + 7 -0.308906 1 Ar pz 8 -0.196376 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-4.433859D-01 + MO Center= 4.9D-17, 2.7D-17, 1.6D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.793588 1 Ar px 11 0.319396 1 Ar px + 5 -0.308723 1 Ar px 10 0.193510 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 4.448116D-01 + MO Center= 5.8D-18, -3.6D-18, 5.1D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.198907 1 Ar pz 10 -1.048025 1 Ar pz + 7 0.292632 1 Ar pz 12 0.168550 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 4.448116D-01 + MO Center= -7.1D-17, -4.8D-16, 1.4D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.188797 1 Ar py 9 -1.039187 1 Ar py + 6 0.290165 1 Ar py 13 -0.176442 1 Ar pz + 11 0.161804 1 Ar px 10 0.154237 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 4.448116D-01 + MO Center= -2.5D-15, 3.0D-16, 7.8D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.199836 1 Ar px 8 -1.048837 1 Ar px + 5 0.292859 1 Ar px 12 -0.170010 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.494836D-01 + MO Center= 2.6D-15, -7.6D-17, -8.6D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.960778 1 Ar s 3 -1.318909 1 Ar s + 14 -0.262546 1 Ar dxx 17 -0.262546 1 Ar dyy + 19 -0.262546 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.335310D-01 + MO Center= 1.0D-18, -6.9D-17, -2.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.871337 1 Ar dzz 17 0.857641 1 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 9.335310D-01 + MO Center= -9.0D-17, 4.6D-18, 6.0D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.995801 1 Ar dxx 17 -0.508736 1 Ar dyy + 19 -0.487065 1 Ar dzz + + Vector 16 Occ=0.000000D+00 E= 9.335310D-01 + MO Center= 5.4D-17, 9.2D-17, 2.3D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.615610 1 Ar dxz 15 0.529018 1 Ar dxy + 18 0.319802 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 9.335310D-01 + MO Center= -1.1D-16, 1.4D-16, -1.5D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.160531 1 Ar dxy 18 1.132087 1 Ar dyz + 16 -0.606900 1 Ar dxz + + Vector 18 Occ=0.000000D+00 E= 9.335310D-01 + MO Center= 1.3D-16, 1.5D-16, -1.6D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.265591 1 Ar dyz 15 1.164667 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.249521D+00 + MO Center= -5.4D-18, 6.9D-18, -2.8D-18, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.831820 1 Ar s 14 -2.024126 1 Ar dxx + 17 -2.024126 1 Ar dyy 19 -2.024126 1 Ar dzz + 4 0.909508 1 Ar s 2 0.677955 1 Ar s + 1 -0.196936 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.5s wall: 1.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 5 6 7 8 9 10 + overlap 1.000 1.000 0.679 0.897 0.734 1.000 0.968 0.730 0.743 0.816 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 18 17 19 + overlap 0.684 0.835 1.000 0.745 0.738 0.954 0.939 0.921 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.23E-4 2.25E-4 4.50E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.50E-2 2.60E-2 2.53E-2 2.53E-2 2.53E-2 2.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.20 0.20 0.20 0.20 0.20 0.20 4.08E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 6.60E-2 6.87E-2 7.20E-2 6.68E-2 6.81E-2 6.92E-2 1.15E-3 0.0 0.0 0.0 +dft:tabcd 35 47 60 4.00E-2 4.37E-2 4.60E-2 4.11E-2 4.41E-2 4.67E-2 7.79E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.10E-2 1.55E-2 1.80E-2 1.69E-2 1.76E-2 1.87E-2 3.11E-4 0.0 0.0 0.0 +dft:excf 35 47 60 3.50E-2 3.82E-2 4.20E-2 3.59E-2 3.75E-2 3.97E-2 6.62E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 7.12E-4 7.14E-4 7.17E-4 6.52E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.80E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 2.50E-4 1.00E-3 9.93E-4 9.94E-4 9.95E-4 9.95E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 3.00E-3 4.00E-3 3.41E-3 3.41E-3 3.41E-3 6.83E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.20 0.20 0.20 0.20 0.20 0.20 4.09E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.25E-3 2.00E-3 2.16E-3 2.22E-3 2.25E-3 2.96E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.75E-3 9.00E-3 9.50E-3 9.54E-3 9.55E-3 9.55E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.23 0.24 0.24 0.25 0.25 0.25 0.25 0.0 0.0 0.0 +dft:total 1 1 1 0.24 0.25 0.25 0.26 0.26 0.26 0.26 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.460000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F T 0.000000 0.000000 + 27 F F T T F 0.000000 0.540000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 T T F F F 1.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -26455,12 +44764,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PWB6K Method XC Functional + Hartree-Fock (Exact) Exchange 0.460 + PWB6K GGA Exchange Functional 0.540 + PWB6K Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -26472,7 +44783,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -26487,7 +44798,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -26496,18 +44807,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.46000000 Hartree-Fock Exchange - 1.00000000 PWB6K (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -26516,196 +44821,470 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 16.6 + Time prior to 1st pass: 16.6 - Time after variat. SCF: 119.0 - Time prior to 1st pass: 119.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.7397595683 -5.28D+02 5.39D-03 3.95D-02 119.3 - d= 0,ls=0.0,diis 2 -527.7408450781 -1.09D-03 2.55D-03 1.06D-03 119.6 - d= 0,ls=0.0,diis 3 -527.7409532490 -1.08D-04 8.28D-04 2.73D-04 119.8 - d= 0,ls=0.0,diis 4 -527.7409857197 -3.25D-05 1.01D-05 4.01D-08 120.1 - d= 0,ls=0.0,diis 5 -527.7409857241 -4.37D-09 5.74D-07 9.41D-11 120.4 + d= 0,ls=0.0,diis 1 -527.7397595628 -5.28D+02 2.70D-03 9.88D-03 16.6 + 2.70D-03 9.88D-03 + d= 0,ls=0.0,diis 2 -527.7408450726 -1.09D-03 1.28D-03 2.64D-04 16.7 + 1.28D-03 2.64D-04 + d= 0,ls=0.0,diis 3 -527.7409532481 -1.08D-04 4.14D-04 6.82D-05 16.7 + 4.14D-04 6.82D-05 + d= 0,ls=0.0,diis 4 -527.7409857188 -3.25D-05 5.05D-06 1.00D-08 16.8 + 5.05D-06 1.00D-08 + d= 0,ls=0.0,diis 5 -527.7409857231 -4.37D-09 2.87D-07 2.35D-11 16.8 + 2.87D-07 2.35D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.740985724085 - One electron energy = -728.386842845692 - Coulomb energy = 231.789538785560 - Exchange-Corr. energy = -31.143681663954 + Total DFT energy = -527.740985723145 + One electron energy = -728.386842865451 + Coulomb energy = 231.789538807300 + Exchange-Corr. energy = -31.143681664994 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 18.000000111364 + Numeric. integr. density = 18.000000111365 - Total iterative time = 1.4s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.163058D+02 - MO Center= 3.4D-18, -2.4D-19, -4.2D-19, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.163058D+02 + MO Center= 4.2D-19, -3.1D-19, 1.0D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996370 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.152523D+01 - MO Center= 1.9D-18, 4.2D-17, -6.1D-17, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.152523D+01 + MO Center= -2.0D-17, 3.8D-17, 1.2D-16, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.048996 1 Ar s 1 -0.312239 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.984821D+00 - MO Center= -8.8D-18, 2.8D-17, -6.5D-18, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-8.984821D+00 + MO Center= 1.8D-17, 1.1D-17, -1.1D-16, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.876743 1 Ar px 7 -0.370661 1 Ar pz - 6 -0.296202 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-8.984821D+00 - MO Center= 3.0D-17, -5.2D-17, 3.4D-17, r^2= 4.9D-02 + 7 0.879082 1 Ar pz 5 -0.469556 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.984821D+00 + MO Center= -3.6D-18, -4.3D-18, -3.8D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.809479 1 Ar pz 6 -0.561501 1 Ar py - 5 0.152525 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-8.984821D+00 - MO Center= -5.0D-17, -1.0D-17, -5.5D-17, r^2= 4.9D-02 + 5 0.852617 1 Ar px 7 0.461526 1 Ar pz + 6 0.232039 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.984821D+00 + MO Center= 1.1D-17, -2.4D-17, -6.1D-19, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.768626 1 Ar py 5 0.449290 1 Ar px - 7 0.448505 1 Ar pz - - Vector 6 Occ=2.000000D+00 E=-1.073020D+00 - MO Center= 8.8D-17, 3.0D-16, 3.5D-16, r^2= 6.5D-01 + 6 0.969240 1 Ar py 5 -0.215324 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.073020D+00 + MO Center= -1.5D-16, 6.6D-17, -2.8D-18, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.642179 1 Ar s 4 0.449946 1 Ar s 2 0.394177 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.882310D-01 - MO Center= -2.7D-16, -2.1D-16, 2.0D-17, r^2= 9.2D-01 + + Vector 7 Occ=1.000000D+00 E=-4.882310D-01 + MO Center= -3.6D-17, -1.1D-16, -1.5D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.609834 1 Ar py 8 0.542312 1 Ar px - 12 0.245271 1 Ar py 6 -0.236559 1 Ar py - 11 0.218114 1 Ar px 5 -0.210366 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-4.882310D-01 - MO Center= -3.4D-17, -1.3D-16, -4.6D-17, r^2= 9.2D-01 + 9 0.752835 1 Ar py 8 0.322084 1 Ar px + 12 0.302785 1 Ar py 6 -0.292030 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-4.882310D-01 + MO Center= 7.5D-17, 5.1D-17, 3.5D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.612869 1 Ar px 9 -0.533152 1 Ar py - 11 0.246492 1 Ar px 5 -0.237736 1 Ar px - 12 -0.214430 1 Ar py 6 0.206813 1 Ar py - - Vector 9 Occ=2.000000D+00 E=-4.882310D-01 - MO Center= -8.1D-17, 9.7D-17, -2.8D-16, r^2= 9.2D-01 + 10 0.580953 1 Ar pz 8 0.535382 1 Ar px + 13 0.233656 1 Ar pz 7 -0.225356 1 Ar pz + 9 -0.215974 1 Ar py 11 0.215327 1 Ar px + 5 -0.207678 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-4.882310D-01 + MO Center= 6.2D-17, -5.6D-17, -1.8D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.809366 1 Ar pz 13 0.325522 1 Ar pz - 7 -0.313959 1 Ar pz - + 10 -0.577054 1 Ar pz 8 0.529541 1 Ar px + 9 -0.239542 1 Ar py 13 -0.232087 1 Ar pz + 7 0.223843 1 Ar pz 11 0.212978 1 Ar px + 5 -0.205413 1 Ar px + Vector 10 Occ=0.000000D+00 E= 4.801963D-01 - MO Center= -2.9D-17, -1.7D-16, -1.8D-17, r^2= 2.5D+00 + MO Center= 1.0D-16, 1.4D-16, 1.4D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.212511 1 Ar py 9 -1.059772 1 Ar py - 6 0.295204 1 Ar py - + 13 1.194354 1 Ar pz 10 -1.043902 1 Ar pz + 7 0.290783 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 4.801963D-01 - MO Center= 3.0D-16, -5.9D-18, 3.3D-15, r^2= 2.5D+00 + MO Center= -1.6D-16, 1.1D-15, -6.5D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.209093 1 Ar pz 10 -1.056785 1 Ar pz - 7 0.294371 1 Ar pz - + 12 1.185378 1 Ar py 9 -1.036057 1 Ar py + 6 0.288598 1 Ar py 11 -0.226852 1 Ar px + 8 0.198276 1 Ar px + Vector 12 Occ=0.000000D+00 E= 4.801963D-01 - MO Center= 1.5D-16, 1.7D-16, -2.1D-16, r^2= 2.5D+00 + MO Center= 1.9D-15, 3.0D-16, -2.7D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.209121 1 Ar px 8 -1.056810 1 Ar px - 5 0.294378 1 Ar px - + 11 1.181926 1 Ar px 8 -1.033040 1 Ar px + 5 0.287757 1 Ar px 12 0.208826 1 Ar py + 9 -0.182521 1 Ar py 13 -0.173500 1 Ar pz + 10 0.151645 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 5.890932D-01 - MO Center= -4.2D-16, 1.5D-16, -3.2D-15, r^2= 1.7D+00 + MO Center= -1.9D-15, -1.4D-15, -9.9D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.963024 1 Ar s 3 -1.307989 1 Ar s 14 -0.268700 1 Ar dxx 17 -0.268700 1 Ar dyy 19 -0.268700 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.921822D-01 - MO Center= -8.0D-17, -2.9D-17, -3.4D-17, r^2= 5.8D-01 + MO Center= -1.8D-17, -1.8D-16, -4.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.634508 1 Ar dxy 19 0.256713 1 Ar dzz - 14 -0.251391 1 Ar dxx 18 0.212178 1 Ar dyz - 16 -0.158464 1 Ar dxz - + 19 0.935873 1 Ar dzz 17 -0.767621 1 Ar dyy + 14 -0.168252 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 9.921822D-01 - MO Center= -8.6D-17, -1.1D-16, -1.0D-16, r^2= 5.8D-01 + MO Center= 1.4D-16, -1.1D-16, -6.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.890773 1 Ar dyz 14 -0.679605 1 Ar dxx - 19 0.633116 1 Ar dzz 15 -0.562129 1 Ar dxy - 16 -0.401017 1 Ar dxz - + 14 0.973158 1 Ar dxx 17 -0.624316 1 Ar dyy + 19 -0.348842 1 Ar dzz 16 -0.233081 1 Ar dxz + 18 -0.168413 1 Ar dyz + Vector 16 Occ=0.000000D+00 E= 9.921822D-01 - MO Center= -1.1D-17, -7.3D-17, -1.4D-16, r^2= 5.8D-01 + MO Center= 3.2D-16, 3.1D-17, 1.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.466022 1 Ar dyz 14 0.443290 1 Ar dxx - 19 -0.385462 1 Ar dzz 16 0.378440 1 Ar dxz - + 16 1.344025 1 Ar dxz 15 1.024734 1 Ar dxy + 18 -0.334238 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 9.921822D-01 - MO Center= -2.9D-16, 9.5D-19, 1.9D-16, r^2= 5.8D-01 + MO Center= 2.4D-17, 3.9D-17, -8.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.622126 1 Ar dxz 14 -0.344950 1 Ar dxx - 19 0.199511 1 Ar dzz - + 18 1.648464 1 Ar dyz 16 0.467731 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 9.921822D-01 - MO Center= -4.2D-17, -3.1D-16, -8.1D-17, r^2= 5.8D-01 + MO Center= 1.4D-16, 3.3D-17, -1.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.986567 1 Ar dyy 19 -0.587263 1 Ar dzz - 14 -0.399304 1 Ar dxx 16 -0.198907 1 Ar dxz - + 15 1.391444 1 Ar dxy 16 -0.953511 1 Ar dxz + 18 0.377266 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.346859D+00 - MO Center= 1.7D-18, -2.7D-18, -2.2D-17, r^2= 6.4D-01 + MO Center= -1.7D-17, -7.9D-18, 3.9D-17, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.836487 1 Ar s 14 -2.023293 1 Ar dxx 17 -2.023293 1 Ar dyy 19 -2.023293 1 Ar dzz 4 0.904067 1 Ar s 2 0.677013 1 Ar s 1 -0.196832 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.163058D+02 + MO Center= -1.7D-18, 4.3D-20, 2.7D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996370 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.152523D+01 + MO Center= -1.6D-17, 2.2D-17, -1.2D-16, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.048996 1 Ar s 1 -0.312239 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.984821D+00 + MO Center= 9.0D-18, -4.3D-18, 3.7D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.956052 1 Ar px 7 0.235337 1 Ar pz + 6 0.156154 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.984821D+00 + MO Center= -1.8D-17, 3.5D-17, 5.8D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.785509 1 Ar py 7 0.553849 1 Ar pz + 5 -0.264631 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.984821D+00 + MO Center= 1.9D-17, -1.3D-17, 1.1D-16, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.794778 1 Ar pz 6 -0.593628 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-1.073020D+00 + MO Center= -1.3D-16, -3.2D-17, 2.3D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.642179 1 Ar s 4 0.449946 1 Ar s + 2 0.394177 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.882310D-01 + MO Center= -1.6D-16, -5.6D-17, -1.7D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.641454 1 Ar pz 8 0.456907 1 Ar px + 13 0.257988 1 Ar pz 7 -0.248824 1 Ar pz + 9 0.224852 1 Ar py 11 0.183765 1 Ar px + 5 -0.177237 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-4.882310D-01 + MO Center= 4.7D-17, -6.4D-17, -3.3D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.779168 1 Ar py 12 0.313376 1 Ar py + 6 -0.302244 1 Ar py 8 -0.226104 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-4.882310D-01 + MO Center= 8.6D-17, 1.1D-16, -7.8D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.641013 1 Ar px 10 -0.496752 1 Ar pz + 11 0.257811 1 Ar px 5 -0.248654 1 Ar px + 13 -0.199790 1 Ar pz 7 0.192693 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 4.801963D-01 + MO Center= -2.2D-16, 1.9D-17, 1.4D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.198742 1 Ar pz 10 -1.047738 1 Ar pz + 7 0.291851 1 Ar pz 11 -0.180106 1 Ar px + 8 0.157418 1 Ar px + + Vector 11 Occ=0.000000D+00 E= 4.801963D-01 + MO Center= -1.5D-16, 1.8D-15, -2.6D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.200099 1 Ar py 9 -1.048924 1 Ar py + 6 0.292182 1 Ar py 11 -0.163823 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.801963D-01 + MO Center= 1.4D-15, 1.9D-16, 2.5D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.188016 1 Ar px 8 -1.038363 1 Ar px + 5 0.289240 1 Ar px 13 0.173477 1 Ar pz + 12 0.170827 1 Ar py 10 -0.151624 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 5.890932D-01 + MO Center= -9.1D-16, -2.0D-15, -1.5D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.963024 1 Ar s 3 -1.307989 1 Ar s + 14 -0.268700 1 Ar dxx 17 -0.268700 1 Ar dyy + 19 -0.268700 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.921822D-01 + MO Center= -7.1D-17, 1.1D-16, -4.0D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.947720 1 Ar dyy 14 -0.721988 1 Ar dxx + 19 -0.225732 1 Ar dzz 16 0.192445 1 Ar dxz + + Vector 15 Occ=0.000000D+00 E= 9.921822D-01 + MO Center= -5.8D-17, -1.9D-16, -2.7D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.967915 1 Ar dzz 14 -0.688876 1 Ar dxx + 17 -0.279038 1 Ar dyy + + Vector 16 Occ=0.000000D+00 E= 9.921822D-01 + MO Center= 1.1D-16, 2.9D-17, -3.1D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.437091 1 Ar dxy 18 0.749927 1 Ar dyz + 16 -0.606121 1 Ar dxz + + Vector 17 Occ=0.000000D+00 E= 9.921822D-01 + MO Center= 5.8D-18, 2.5D-17, 3.7D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.384886 1 Ar dyz 16 0.985999 1 Ar dxz + 15 -0.311851 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 9.921822D-01 + MO Center= 1.1D-16, -4.7D-17, -7.6D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.270935 1 Ar dxz 15 0.898620 1 Ar dxy + 18 -0.717064 1 Ar dyz + + Vector 19 Occ=0.000000D+00 E= 4.346859D+00 + MO Center= -1.7D-17, -1.1D-17, 5.6D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.836487 1 Ar s 14 -2.023293 1 Ar dxx + 17 -2.023293 1 Ar dyy 19 -2.023293 1 Ar dzz + 4 0.904067 1 Ar s 2 0.677013 1 Ar s + 1 -0.196832 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.5s wall: 1.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 7 9 10 + overlap 1.000 1.000 0.763 0.966 0.774 1.000 0.769 0.848 0.892 0.959 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 14 18 17 16 19 + overlap 0.997 0.959 1.000 0.829 0.826 0.969 0.934 0.951 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.32E-4 2.34E-4 2.35E-4 4.70E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.50E-2 2.60E-2 2.60E-2 2.60E-2 2.60E-2 2.60E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.20 0.20 0.20 0.20 0.20 0.20 4.07E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 6.80E-2 6.87E-2 7.10E-2 6.51E-2 6.82E-2 7.12E-2 1.29E-3 0.0 0.0 0.0 +dft:tabcd 40 47 55 4.10E-2 4.27E-2 4.50E-2 4.27E-2 4.40E-2 4.58E-2 8.32E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.80E-2 1.97E-2 2.30E-2 1.73E-2 1.76E-2 1.83E-2 3.33E-4 0.0 0.0 0.0 +dft:excf 40 47 55 3.40E-2 3.67E-2 3.90E-2 3.60E-2 3.76E-2 3.89E-2 7.08E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.09E-4 7.10E-4 7.11E-4 6.47E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.80E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 2.50E-4 1.00E-3 9.68E-4 9.69E-4 9.71E-4 9.71E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.25E-3 3.00E-3 3.37E-3 3.37E-3 3.37E-3 6.74E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.20 0.20 0.20 0.20 0.20 0.20 4.08E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.25E-3 3.00E-3 2.14E-3 2.21E-3 2.23E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 7.00E-3 1.00E-2 9.69E-3 9.73E-3 9.74E-3 9.74E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.23 0.24 0.24 0.25 0.25 0.25 0.25 0.0 0.0 0.0 +dft:total 1 1 1 0.24 0.25 0.25 0.26 0.26 0.26 0.26 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.2s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.614413 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F T 0.000000 0.000000 + 32 F F T T F 0.000000 0.385587 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 T T F F F 1.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -26723,12 +45302,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + dlDF Method XC Functional + Hartree-Fock (Exact) Exchange 0.614 + dlDF Exchange Functional 0.386 + dlDF Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -26740,7 +45321,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -26755,7 +45336,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -26764,18 +45345,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.61441290 Hartree-Fock Exchange - 1.00000000 DLDF (K Pernal, R Podeszwa, K Patkowski, K Szalewicz, Phys.Rev.Lett. 103, 263201 (2009) doi:10.1103/PhysRevLett.103.263201) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -26784,199 +45359,475 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 16.8 + Time prior to 1st pass: 16.8 - Time after variat. SCF: 120.5 - Time prior to 1st pass: 120.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -528.5920642122 -5.29D+02 3.99D-03 1.07D-02 120.8 - d= 0,ls=0.0,diis 2 -528.5925695717 -5.05D-04 1.63D-03 5.33D-04 121.1 - d= 0,ls=0.0,diis 3 -528.5926302137 -6.06D-05 4.22D-04 7.38D-05 121.3 - d= 0,ls=0.0,diis 4 -528.5926386947 -8.48D-06 1.51D-05 6.34D-08 121.6 - d= 0,ls=0.0,diis 5 -528.5926387022 -7.52D-09 6.79D-07 1.10D-10 121.8 + d= 0,ls=0.0,diis 1 -528.5920642077 -5.29D+02 2.00D-03 2.67D-03 16.9 + 2.00D-03 2.67D-03 + d= 0,ls=0.0,diis 2 -528.5925695674 -5.05D-04 8.17D-04 1.33D-04 16.9 + 8.17D-04 1.33D-04 + d= 0,ls=0.0,diis 3 -528.5926302134 -6.06D-05 2.11D-04 1.84D-05 17.0 + 2.11D-04 1.84D-05 + d= 0,ls=0.0,diis 4 -528.5926386943 -8.48D-06 7.53D-06 1.59D-08 17.0 + 7.53D-06 1.59D-08 + d= 0,ls=0.0,diis 5 -528.5926387018 -7.52D-09 3.40D-07 2.75D-11 17.0 + 3.40D-07 2.75D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -528.592638702179 - One electron energy = -728.347429337665 - Coulomb energy = 231.752272976108 - Exchange-Corr. energy = -31.997482340623 + Total DFT energy = -528.592638701848 + One electron energy = -728.347429334843 + Coulomb energy = 231.752272973497 + Exchange-Corr. energy = -31.997482340502 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000113275 - Total iterative time = 1.3s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.168988D+02 - MO Center= 2.8D-19, 7.6D-19, -2.2D-19, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.168988D+02 + MO Center= -4.3D-18, 5.1D-18, 1.7D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996449 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.173936D+01 - MO Center= -1.0D-16, -6.0D-17, -6.0D-17, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.173936D+01 + MO Center= -7.9D-17, 6.0D-17, -2.7D-16, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.050625 1 Ar s 1 -0.312649 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.157183D+00 - MO Center= 7.9D-17, 6.4D-18, 3.9D-17, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-9.157183D+00 + MO Center= 1.4D-16, -4.8D-17, 1.1D-16, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.949560 1 Ar px 7 0.272185 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-9.157183D+00 - MO Center= 2.0D-17, 2.2D-18, -3.1D-18, r^2= 4.9D-02 + 5 0.703886 1 Ar px 7 0.635047 1 Ar pz + 6 -0.310616 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-9.157183D+00 + MO Center= -1.5D-17, 6.8D-17, 1.4D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.971666 1 Ar py 5 0.181437 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-9.157183D+00 - MO Center= -6.1D-18, -6.9D-18, 4.9D-17, r^2= 4.9D-02 + 6 0.874993 1 Ar py 7 0.477122 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-9.157183D+00 + MO Center= -5.5D-17, -3.4D-17, 3.0D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.950247 1 Ar pz 5 -0.246252 1 Ar px - 6 0.177803 1 Ar py - - Vector 6 Occ=2.000000D+00 E=-1.140850D+00 - MO Center= 1.8D-16, 2.1D-16, 4.6D-17, r^2= 6.5D-01 + 5 0.705550 1 Ar px 7 -0.603567 1 Ar pz + 6 0.364868 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-1.140850D+00 + MO Center= 1.2D-16, -1.7D-16, 4.0D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.640543 1 Ar s 4 0.447009 1 Ar s 2 0.392063 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-5.325749D-01 - MO Center= -6.3D-17, 2.2D-18, 1.4D-17, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-5.325749D-01 + MO Center= -9.0D-17, -1.2D-16, -1.2D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.639576 1 Ar pz 8 0.484149 1 Ar px - 13 0.260223 1 Ar pz 7 -0.247280 1 Ar pz - 11 0.196985 1 Ar px 5 -0.187187 1 Ar px - 9 -0.152644 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-5.325749D-01 - MO Center= -3.5D-17, -2.1D-16, 1.1D-16, r^2= 9.3D-01 + 10 0.565294 1 Ar pz 9 0.497803 1 Ar py + 8 0.315265 1 Ar px 13 0.230000 1 Ar pz + 7 -0.218560 1 Ar pz 12 0.202541 1 Ar py + 6 -0.192467 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-5.325749D-01 + MO Center= 1.1D-17, 2.0D-16, 1.2D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.654171 1 Ar py 8 0.451921 1 Ar px - 12 0.266162 1 Ar py 6 -0.252923 1 Ar py - 10 -0.185970 1 Ar pz 11 0.183873 1 Ar px - 5 -0.174727 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-5.325749D-01 - MO Center= 1.1D-17, 7.0D-17, -6.8D-17, r^2= 9.3D-01 + 8 0.634582 1 Ar px 10 -0.490059 1 Ar pz + 11 0.258192 1 Ar px 5 -0.245350 1 Ar px + 13 -0.199390 1 Ar pz 7 0.189472 1 Ar pz + 9 0.154611 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-5.325749D-01 + MO Center= -1.7D-16, 3.1D-16, -6.6D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.477623 1 Ar px 10 -0.472351 1 Ar pz - 9 -0.464239 1 Ar py 11 0.194330 1 Ar px - 13 -0.192185 1 Ar pz 12 -0.188884 1 Ar py - 5 -0.184664 1 Ar px 7 0.182626 1 Ar pz - 6 0.179489 1 Ar py - + 9 0.628525 1 Ar py 8 -0.405797 1 Ar px + 10 -0.327173 1 Ar pz 12 0.255727 1 Ar py + 6 -0.243008 1 Ar py 11 -0.165106 1 Ar px + 5 0.156894 1 Ar px + Vector 10 Occ=0.000000D+00 E= 4.823723D-01 - MO Center= -6.0D-16, -2.3D-16, 1.6D-17, r^2= 2.5D+00 + MO Center= 1.6D-16, -2.4D-16, 1.0D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.147462 1 Ar px 8 -1.005368 1 Ar px - 12 0.368741 1 Ar py 9 -0.323079 1 Ar py - 5 0.279297 1 Ar px - + 13 1.171764 1 Ar pz 10 -1.026661 1 Ar pz + 7 0.285212 1 Ar pz 12 -0.245327 1 Ar py + 9 0.214947 1 Ar py 11 0.188601 1 Ar px + 8 -0.165246 1 Ar px + Vector 11 Occ=0.000000D+00 E= 4.823723D-01 - MO Center= 4.9D-16, -1.1D-15, -9.5D-16, r^2= 2.5D+00 + MO Center= 3.6D-16, 1.3D-16, -3.2D-18, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.881293 1 Ar py 9 -0.772160 1 Ar py - 13 0.747123 1 Ar pz 10 -0.654604 1 Ar pz - 11 -0.365948 1 Ar px 8 0.320632 1 Ar px - 6 0.214510 1 Ar py 7 0.181853 1 Ar pz - + 11 1.087998 1 Ar px 8 -0.953268 1 Ar px + 12 0.530031 1 Ar py 9 -0.464396 1 Ar py + 5 0.264823 1 Ar px + Vector 12 Occ=0.000000D+00 E= 4.823723D-01 - MO Center= -1.2D-16, 5.5D-16, -7.1D-16, r^2= 2.5D+00 + MO Center= 3.8D-16, -6.6D-16, -1.6D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.945752 1 Ar pz 10 -0.828637 1 Ar pz - 12 -0.745749 1 Ar py 9 0.653400 1 Ar py - 7 0.230200 1 Ar pz 6 -0.181518 1 Ar py - + 12 1.061918 1 Ar py 9 -0.930417 1 Ar py + 11 -0.499477 1 Ar px 8 0.437626 1 Ar px + 13 0.302722 1 Ar pz 10 -0.265235 1 Ar pz + 6 0.258475 1 Ar py + Vector 13 Occ=0.000000D+00 E= 5.966591D-01 - MO Center= 1.9D-16, 8.6D-16, 1.8D-15, r^2= 1.7D+00 + MO Center= -9.9D-16, 8.2D-16, -9.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.968042 1 Ar s 3 -1.287979 1 Ar s 14 -0.278847 1 Ar dxx 17 -0.278847 1 Ar dyy 19 -0.278847 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.022505D+00 - MO Center= -3.2D-17, -2.7D-16, 2.0D-16, r^2= 5.8D-01 + MO Center= 2.5D-18, 6.3D-17, 1.2D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.378192 1 Ar dxy 16 -1.046456 1 Ar dxz - + 19 0.938208 1 Ar dzz 17 -0.768683 1 Ar dyy + 14 -0.169525 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 1.022505D+00 - MO Center= -1.5D-17, 4.8D-17, 1.2D-16, r^2= 5.8D-01 + MO Center= 4.1D-17, -7.3D-17, 3.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.358175 1 Ar dxz 15 1.040450 1 Ar dxy - 18 0.230517 1 Ar dyz - + 14 0.985326 1 Ar dxx 17 -0.639442 1 Ar dyy + 19 -0.345884 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 1.022505D+00 - MO Center= 4.9D-17, -2.1D-16, -1.9D-16, r^2= 5.8D-01 + MO Center= -2.2D-17, 2.2D-16, -1.7D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.711571 1 Ar dyz 16 -0.215151 1 Ar dxz - + 15 1.364717 1 Ar dxy 16 -1.065844 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 1.022505D+00 - MO Center= 1.2D-16, -1.4D-16, -4.6D-17, r^2= 5.8D-01 + MO Center= 1.0D-16, -3.1D-16, -1.8D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.940701 1 Ar dyy 14 -0.750517 1 Ar dxx - 19 -0.190184 1 Ar dzz - + 18 1.634442 1 Ar dyz 16 -0.471623 1 Ar dxz + 15 -0.324471 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 1.022505D+00 - MO Center= 7.9D-17, -2.7D-17, 1.8D-16, r^2= 5.8D-01 + MO Center= 1.1D-16, 2.5D-17, -2.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.981071 1 Ar dzz 14 -0.652831 1 Ar dxx - 17 -0.328239 1 Ar dyy - + 16 1.281110 1 Ar dxz 15 1.015945 1 Ar dxy + 18 0.571087 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.392636D+00 - MO Center= -1.1D-17, 5.3D-17, -1.6D-17, r^2= 6.4D-01 + MO Center= -1.7D-17, -3.5D-17, 4.6D-17, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.843446 1 Ar s 14 -2.021885 1 Ar dxx 17 -2.021885 1 Ar dyy 19 -2.021885 1 Ar dzz 4 0.894565 1 Ar s 2 0.675672 1 Ar s 1 -0.196717 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.168988D+02 + MO Center= 6.9D-19, 2.1D-18, 8.5D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996449 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.173936D+01 + MO Center= 1.9D-17, 1.0D-17, -8.7D-17, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050625 1 Ar s 1 -0.312649 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.157183D+00 + MO Center= -5.3D-17, 1.2D-17, 4.6D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.770796 1 Ar pz 5 -0.585377 1 Ar px + 6 0.241721 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-9.157183D+00 + MO Center= 4.4D-17, -4.7D-17, 2.4D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.639403 1 Ar px 7 0.624545 1 Ar pz + 6 -0.443092 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-9.157183D+00 + MO Center= -2.9D-17, 4.5D-18, -1.3D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.860502 1 Ar py 5 0.493680 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.140850D+00 + MO Center= 6.2D-17, -1.6D-17, 2.8D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.640543 1 Ar s 4 0.447009 1 Ar s + 2 0.392063 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-5.325749D-01 + MO Center= -5.0D-17, -8.8D-18, -1.6D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.646577 1 Ar pz 9 0.429266 1 Ar py + 13 0.263072 1 Ar pz 8 -0.253822 1 Ar px + 7 -0.249987 1 Ar pz 12 0.174655 1 Ar py + 6 -0.165968 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-5.325749D-01 + MO Center= -1.2D-16, 1.1D-16, -2.3D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.555199 1 Ar py 10 -0.498690 1 Ar pz + 8 -0.331389 1 Ar px 12 0.225893 1 Ar py + 6 -0.214658 1 Ar py 13 -0.202901 1 Ar pz + 7 0.192809 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-5.325749D-01 + MO Center= 1.2D-16, 6.4D-17, 7.0D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.701792 1 Ar px 9 0.417423 1 Ar py + 11 0.285537 1 Ar px 5 -0.271335 1 Ar px + 12 0.169836 1 Ar py 6 -0.161389 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.823723D-01 + MO Center= 2.3D-16, 3.9D-17, -3.9D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.054071 1 Ar pz 10 -0.923542 1 Ar pz + 11 -0.593913 1 Ar px 8 0.520367 1 Ar px + 7 0.256565 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.823723D-01 + MO Center= 4.6D-17, -9.8D-17, 5.0D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.894560 1 Ar py 9 -0.783784 1 Ar py + 11 -0.736539 1 Ar px 8 0.645331 1 Ar px + 13 -0.355050 1 Ar pz 10 0.311083 1 Ar pz + 6 0.217740 1 Ar py 5 -0.179277 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.823723D-01 + MO Center= -3.3D-16, -3.5D-16, -2.2D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.814592 1 Ar py 11 0.757341 1 Ar px + 9 -0.713719 1 Ar py 8 -0.663557 1 Ar px + 13 0.481313 1 Ar pz 10 -0.421710 1 Ar pz + 6 0.198275 1 Ar py 5 0.184340 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 5.966591D-01 + MO Center= 9.8D-17, 5.4D-16, 4.9D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.968042 1 Ar s 3 -1.287979 1 Ar s + 14 -0.278847 1 Ar dxx 17 -0.278847 1 Ar dyy + 19 -0.278847 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.022505D+00 + MO Center= -1.3D-17, -3.0D-18, -1.2D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.602510 1 Ar dyz 16 0.631787 1 Ar dxz + + Vector 15 Occ=0.000000D+00 E= 1.022505D+00 + MO Center= 3.6D-17, -1.6D-16, 8.8D-19, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.888486 1 Ar dyy 14 0.837384 1 Ar dxx + + Vector 16 Occ=0.000000D+00 E= 1.022505D+00 + MO Center= 2.5D-18, -8.6D-17, -8.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.992305 1 Ar dzz 14 -0.541459 1 Ar dxx + 17 -0.450846 1 Ar dyy 18 -0.192864 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.022505D+00 + MO Center= -2.5D-18, -5.6D-19, 1.1D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.611906 1 Ar dxz 18 -0.626243 1 Ar dyz + + Vector 18 Occ=0.000000D+00 E= 1.022505D+00 + MO Center= 9.1D-17, 4.6D-17, -2.8D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.727556 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.392636D+00 + MO Center= 1.4D-17, -4.3D-17, 3.3D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.843446 1 Ar s 14 -2.021885 1 Ar dxx + 17 -2.021885 1 Ar dyy 19 -2.021885 1 Ar dzz + 4 0.894565 1 Ar s 2 0.675672 1 Ar s + 1 -0.196717 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.4s wall: 1.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 9 8 10 + overlap 1.000 1.000 0.989 0.785 0.794 1.000 0.749 0.766 0.970 0.776 + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 16 15 18 14 18 19 + overlap 0.834 0.824 1.000 0.913 0.918 0.776 0.770 0.589 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.29E-4 2.32E-4 4.64E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.50E-2 2.60E-2 2.55E-2 2.55E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.20 0.20 0.20 0.20 0.20 0.20 3.97E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 6.60E-2 6.82E-2 7.10E-2 6.65E-2 6.81E-2 6.95E-2 1.26E-3 0.0 0.0 0.0 +dft:tabcd 40 47 55 4.00E-2 4.30E-2 4.80E-2 4.28E-2 4.40E-2 4.66E-2 8.48E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.70E-2 1.90E-2 2.10E-2 1.72E-2 1.77E-2 1.86E-2 3.39E-4 0.0 0.0 0.0 +dft:excf 40 47 55 3.10E-2 3.27E-2 3.40E-2 3.16E-2 3.28E-2 3.46E-2 6.28E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.07E-4 7.08E-4 7.10E-4 6.45E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 3.99E-5 4.32E-5 8.63E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.68E-4 9.69E-4 9.70E-4 9.70E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.37E-3 3.37E-3 3.37E-3 6.75E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.20 0.20 0.20 0.20 0.20 0.20 3.98E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.00E-3 1.00E-3 2.12E-3 2.19E-3 2.22E-3 2.92E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 7.50E-3 1.00E-2 9.76E-3 9.79E-3 9.81E-3 9.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.23 0.24 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 +dft:total 1 1 1 0.24 0.24 0.25 0.25 0.25 0.25 0.25 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 9.42D-05s + + + Task times cpu: 0.2s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F T 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 T T F F F 1.000000 0.000000 + 25 F F F T F 0.000000 1.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -26994,12 +45845,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- + Filatov Thiel 1997 Method XC Functional Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Filatov Thiel 1997 Method X Functional 1.000 non-local + Filatov Thiel 1997 Method C Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -27011,7 +45864,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -27026,7 +45879,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -27035,17 +45888,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 FT97 (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -27054,207 +45902,481 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 17.1 + Time prior to 1st pass: 17.1 - Time after variat. SCF: 121.9 - Time prior to 1st pass: 121.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4698860652 -5.27D+02 6.54D-03 1.34D-01 122.2 - d= 0,ls=0.0,diis 2 -527.4726452223 -2.76D-03 3.33D-03 1.29D-03 122.5 - d= 0,ls=0.0,diis 3 -527.4727200606 -7.48D-05 1.47D-03 8.39D-04 122.7 - d= 0,ls=0.0,diis 4 -527.4728251141 -1.05D-04 2.13D-05 1.60D-07 123.0 - d= 0,ls=0.0,diis 5 -527.4728251364 -2.23D-08 1.04D-07 4.08D-12 123.2 + d= 0,ls=0.0,diis 1 -527.4698858493 -5.27D+02 3.27D-03 3.35D-02 17.1 + 3.27D-03 3.35D-02 + d= 0,ls=0.0,diis 2 -527.4726450098 -2.76D-03 1.67D-03 3.22D-04 17.1 + 1.67D-03 3.22D-04 + d= 0,ls=0.0,diis 3 -527.4727200620 -7.51D-05 7.33D-04 2.10D-04 17.2 + 7.33D-04 2.10D-04 + d= 0,ls=0.0,diis 4 -527.4728251137 -1.05D-04 1.06D-05 3.99D-08 17.2 + 1.06D-05 3.99D-08 + d= 0,ls=0.0,diis 5 -527.4728251359 -2.22D-08 5.27D-08 1.05D-12 17.2 + 5.27D-08 1.05D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.472825136354 - One electron energy = -728.209429352408 - Coulomb energy = 231.589154393919 - Exchange-Corr. energy = -30.852550177864 + Total DFT energy = -527.472825135929 + One electron energy = -728.209429182409 + Coulomb energy = 231.589154210774 + Exchange-Corr. energy = -30.852550164294 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000112644 - Total iterative time = 1.3s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.142694D+02 - MO Center= -3.8D-18, -7.5D-20, -9.3D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.142694D+02 + MO Center= -1.2D-16, 6.3D-18, 4.9D-17, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996440 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.083413D+01 - MO Center= -5.9D-15, 8.9D-15, -6.0D-15, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.083413D+01 + MO Center= -1.2D-13, 3.4D-14, 7.2D-14, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.045973 1 Ar s 1 -0.310901 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.426586D+00 - MO Center= 1.0D-15, 5.6D-15, 4.6D-15, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.426586D+00 + MO Center= 3.9D-14, 4.2D-14, 1.0D-14, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.827314 1 Ar pz 6 0.495596 1 Ar py - 5 0.245091 1 Ar px - - Vector 4 Occ=2.000000D+00 E=-8.426586D+00 - MO Center= -2.2D-15, 1.7D-15, 2.6D-15, r^2= 5.0D-02 + 5 0.741475 1 Ar px 6 0.644347 1 Ar py + 7 0.158636 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.426586D+00 + MO Center= -8.4D-15, 1.4D-14, -1.6D-14, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.687886 1 Ar px 6 0.508441 1 Ar py - 7 -0.508363 1 Ar pz - - Vector 5 Occ=2.000000D+00 E=-8.426586D+00 - MO Center= 3.2D-15, -2.7D-15, 3.0D-15, r^2= 5.0D-02 + 7 0.853209 1 Ar pz 6 -0.462604 1 Ar py + 5 0.219465 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.426586D+00 + MO Center= 7.3D-14, -6.9D-14, -5.7D-14, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.697141 1 Ar py 5 0.675926 1 Ar px - 7 0.217374 1 Ar pz - - Vector 6 Occ=2.000000D+00 E=-8.833719D-01 - MO Center= 1.3D-13, -9.8D-13, -1.6D-12, r^2= 6.5D-01 + 5 0.626245 1 Ar px 6 -0.600789 1 Ar py + 7 -0.486828 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-8.833719D-01 + MO Center= -5.4D-13, -6.7D-13, 8.2D-13, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.643095 1 Ar s 4 0.448855 1 Ar s 2 0.398010 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-3.752022D-01 - MO Center= -2.1D-13, -1.1D-12, 1.2D-13, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-3.752022D-01 + MO Center= -2.7D-13, -1.0D-12, -7.7D-13, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.760387 1 Ar py 12 0.308215 1 Ar py - 6 -0.298329 1 Ar py 10 0.230197 1 Ar pz - 8 0.191936 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-3.752022D-01 - MO Center= 9.1D-13, -3.6D-13, -7.9D-13, r^2= 9.3D-01 + 10 0.611301 1 Ar pz 9 0.475365 1 Ar py + 8 0.261451 1 Ar px 13 0.247784 1 Ar pz + 7 -0.239837 1 Ar pz 12 0.192684 1 Ar py + 6 -0.186504 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.752022D-01 + MO Center= -6.7D-14, -3.0D-13, -1.4D-13, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.629625 1 Ar pz 8 -0.517685 1 Ar px - 13 0.255212 1 Ar pz 7 -0.247026 1 Ar pz - 11 -0.209838 1 Ar px 5 0.203108 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-3.752022D-01 - MO Center= -4.1D-13, 2.8D-13, -6.4D-13, r^2= 9.3D-01 + 9 0.648185 1 Ar py 10 -0.497644 1 Ar pz + 12 0.262735 1 Ar py 6 -0.254308 1 Ar py + 13 -0.201715 1 Ar pz 7 0.195245 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-3.752022D-01 + MO Center= 1.9D-12, -6.8D-13, -1.7D-13, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.602645 1 Ar px 10 0.467546 1 Ar pz - 9 -0.293662 1 Ar py 11 0.244276 1 Ar px - 5 -0.236441 1 Ar px 13 0.189515 1 Ar pz - 7 -0.183436 1 Ar pz - + 8 0.774233 1 Ar px 11 0.313827 1 Ar px + 5 -0.303761 1 Ar px 10 -0.216053 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 4.131851D-01 - MO Center= 7.0D-11, 3.7D-11, -5.6D-11, r^2= 2.5D+00 + MO Center= -2.8D-11, 2.6D-11, -5.7D-11, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.879491 1 Ar px 8 -0.769934 1 Ar px - 13 -0.698350 1 Ar pz 10 0.611357 1 Ar pz - 12 0.456300 1 Ar py 9 -0.399459 1 Ar py - 5 0.216389 1 Ar px 7 -0.171821 1 Ar pz - + 13 1.012946 1 Ar pz 10 -0.886765 1 Ar pz + 11 0.488431 1 Ar px 12 -0.452529 1 Ar py + 8 -0.427587 1 Ar px 9 0.396158 1 Ar py + 7 0.249224 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 4.131851D-01 - MO Center= -2.1D-11, -4.8D-11, -5.8D-11, r^2= 2.5D+00 + MO Center= 4.8D-12, 1.3D-12, -1.9D-12, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.896141 1 Ar pz 10 -0.784510 1 Ar pz - 12 0.749881 1 Ar py 9 -0.656469 1 Ar py - 11 0.322515 1 Ar px 8 -0.282340 1 Ar px - 7 0.220486 1 Ar pz 6 0.184500 1 Ar py - + 11 1.108887 1 Ar px 8 -0.970754 1 Ar px + 13 -0.430215 1 Ar pz 10 0.376624 1 Ar pz + 5 0.272829 1 Ar px 12 0.233862 1 Ar py + 9 -0.204730 1 Ar py + Vector 12 Occ=0.000000D+00 E= 4.131851D-01 - MO Center= -6.0D-11, 6.5D-11, -3.3D-11, r^2= 2.5D+00 + MO Center= -6.2D-13, 1.1D-11, 4.8D-12, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.835988 1 Ar py 11 0.769341 1 Ar px - 9 0.731850 1 Ar py 8 -0.673506 1 Ar px - 13 0.422665 1 Ar pz 10 -0.370014 1 Ar pz - 6 -0.205686 1 Ar py 5 0.189288 1 Ar px - + 12 1.099969 1 Ar py 9 -0.962948 1 Ar py + 13 0.508195 1 Ar pz 10 -0.444890 1 Ar pz + 6 0.270635 1 Ar py + Vector 13 Occ=0.000000D+00 E= 4.953037D-01 - MO Center= 1.0D-11, -5.2D-11, 1.5D-10, r^2= 1.7D+00 + MO Center= 2.2D-11, -3.6D-11, 5.6D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.959468 1 Ar s 3 -1.323742 1 Ar s 14 -0.260182 1 Ar dxx 17 -0.260182 1 Ar dyy 19 -0.260182 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.523077D-01 - MO Center= 1.7D-13, 3.6D-13, -5.0D-14, r^2= 5.8D-01 + MO Center= 8.6D-14, -2.4D-13, -3.6D-13, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.469554 1 Ar dxy 16 -0.453360 1 Ar dxz - 14 -0.426445 1 Ar dxx 17 0.303853 1 Ar dyy - 18 0.237603 1 Ar dyz - + 18 1.261910 1 Ar dyz 16 0.659624 1 Ar dxz + 15 0.566106 1 Ar dxy 17 0.440984 1 Ar dyy + 14 -0.351452 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 8.523077D-01 - MO Center= -1.4D-13, 4.0D-13, -6.0D-14, r^2= 5.8D-01 + MO Center= -5.1D-14, 3.1D-13, -3.0D-13, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.923744 1 Ar dyy 19 -0.651608 1 Ar dzz - 15 -0.476901 1 Ar dxy 14 -0.272136 1 Ar dxx - 18 0.261797 1 Ar dyz - + 17 0.796079 1 Ar dyy 19 -0.798027 1 Ar dzz + 16 -0.548460 1 Ar dxz 18 -0.396212 1 Ar dyz + Vector 16 Occ=0.000000D+00 E= 8.523077D-01 - MO Center= 9.3D-14, 9.5D-14, -3.8D-14, r^2= 5.8D-01 + MO Center= 2.3D-13, -1.7D-13, -1.7D-13, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.407732 1 Ar dyz 15 -0.539018 1 Ar dxy - 16 -0.481621 1 Ar dxz 19 0.399939 1 Ar dzz - 14 -0.263094 1 Ar dxx - + 15 1.301648 1 Ar dxy 16 0.653214 1 Ar dxz + 18 -0.598288 1 Ar dyz 14 0.415826 1 Ar dxx + 19 -0.232105 1 Ar dzz 17 -0.183721 1 Ar dyy + Vector 17 Occ=0.000000D+00 E= 8.523077D-01 - MO Center= -3.8D-14, -2.4D-14, -2.9D-14, r^2= 5.8D-01 + MO Center= 2.2D-13, 1.0D-13, -3.3D-13, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.220530 1 Ar dxz 18 0.897502 1 Ar dyz - 15 0.520845 1 Ar dxy 14 0.361390 1 Ar dxx - 19 -0.282809 1 Ar dzz - + 16 1.315787 1 Ar dxz 15 -0.969148 1 Ar dxy + 19 -0.288175 1 Ar dzz 18 -0.277147 1 Ar dyz + 14 0.173714 1 Ar dxx + Vector 18 Occ=0.000000D+00 E= 8.523077D-01 - MO Center= -1.5D-13, -2.3D-14, 2.0D-14, r^2= 5.8D-01 + MO Center= 3.6D-13, 2.0D-13, -3.5D-13, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.035709 1 Ar dxz 14 -0.737744 1 Ar dxx - 19 0.566079 1 Ar dzz 18 -0.296290 1 Ar dyz - 15 -0.226178 1 Ar dxy 17 0.171665 1 Ar dyy - + 18 0.903239 1 Ar dyz 14 0.820603 1 Ar dxx + 19 -0.467139 1 Ar dzz 17 -0.353464 1 Ar dyy + 16 -0.325734 1 Ar dxz 15 -0.212049 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.175125D+00 - MO Center= -7.3D-15, -4.1D-15, 7.3D-13, r^2= 6.5D-01 + MO Center= -1.3D-13, 1.6D-13, 3.2D-13, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.831025 1 Ar s 14 -2.024435 1 Ar dxx 17 -2.024435 1 Ar dyy 19 -2.024435 1 Ar dzz 4 0.912281 1 Ar s 2 0.679456 1 Ar s 1 -0.197290 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.142694D+02 + MO Center= -8.7D-17, 6.2D-18, 5.6D-17, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996440 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.083413D+01 + MO Center= -8.9D-14, 2.6D-14, 6.8D-14, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045973 1 Ar s 1 -0.310901 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.426586D+00 + MO Center= -9.7D-15, -1.6D-14, -1.3D-14, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.693195 1 Ar py 7 0.614549 1 Ar pz + 5 0.363240 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.426586D+00 + MO Center= 2.9D-15, 2.3D-14, -2.5D-14, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.751952 1 Ar pz 6 -0.651009 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.426586D+00 + MO Center= 1.0D-13, -3.4D-14, -2.2D-14, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.925905 1 Ar px 6 -0.292920 1 Ar py + 7 -0.216867 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-8.833719D-01 + MO Center= -1.2D-12, 2.4D-12, 3.0D-13, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.643095 1 Ar s 4 0.448855 1 Ar s + 2 0.398010 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-3.752022D-01 + MO Center= -6.1D-13, -9.5D-13, -1.7D-13, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.787713 1 Ar py 12 0.319291 1 Ar py + 6 -0.309050 1 Ar py 10 0.193818 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-3.752022D-01 + MO Center= -5.8D-13, 7.5D-13, -1.3D-12, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.793840 1 Ar pz 13 0.321775 1 Ar pz + 7 -0.311454 1 Ar pz 9 -0.190111 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-3.752022D-01 + MO Center= 5.7D-13, 8.4D-13, 2.5D-13, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.810162 1 Ar px 11 0.328391 1 Ar px + 5 -0.317858 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 4.131851D-01 + MO Center= 3.5D-11, -8.4D-12, 3.5D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.174784 1 Ar px 8 -1.028443 1 Ar px + 5 0.289043 1 Ar px 12 -0.276084 1 Ar py + 9 0.241692 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 4.131851D-01 + MO Center= 8.0D-12, 4.0D-11, 1.5D-11, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.118398 1 Ar py 9 -0.979081 1 Ar py + 13 0.411017 1 Ar pz 10 -0.359817 1 Ar pz + 6 0.275170 1 Ar py 11 0.222839 1 Ar px + 8 -0.195080 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.131851D-01 + MO Center= 1.6D-11, 3.1D-11, -9.2D-11, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.134639 1 Ar pz 10 -0.993298 1 Ar pz + 12 -0.377320 1 Ar py 9 0.330317 1 Ar py + 7 0.279165 1 Ar pz 11 -0.199078 1 Ar px + 8 0.174279 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 4.953037D-01 + MO Center= -5.9D-11, -6.4D-11, 7.5D-11, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.959468 1 Ar s 3 -1.323742 1 Ar s + 14 -0.260182 1 Ar dxx 17 -0.260182 1 Ar dyy + 19 -0.260182 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.523077D-01 + MO Center= 4.9D-14, -1.6D-13, -5.4D-13, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.965671 1 Ar dyz 19 -0.743777 1 Ar dzz + 17 0.647658 1 Ar dyy 16 0.321824 1 Ar dxz + + Vector 15 Occ=0.000000D+00 E= 8.523077D-01 + MO Center= -5.7D-14, -4.9D-13, -2.4D-13, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.341928 1 Ar dyz 19 0.507358 1 Ar dzz + 17 -0.494462 1 Ar dyy 15 0.317991 1 Ar dxy + 16 0.306545 1 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.523077D-01 + MO Center= 1.9D-13, -3.3D-13, 4.4D-14, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.336480 1 Ar dxy 14 0.576697 1 Ar dxx + 16 -0.435188 1 Ar dxz 19 -0.324847 1 Ar dzz + 17 -0.251850 1 Ar dyy + + Vector 17 Occ=0.000000D+00 E= 8.523077D-01 + MO Center= 6.2D-13, -3.5D-13, -5.3D-13, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.304577 1 Ar dxz 15 0.837674 1 Ar dxy + 18 -0.448531 1 Ar dyz 14 -0.360134 1 Ar dxx + 17 0.219156 1 Ar dyy + + Vector 18 Occ=0.000000D+00 E= 8.523077D-01 + MO Center= 5.2D-13, -3.8D-14, 4.8D-14, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.954542 1 Ar dxz 14 0.726855 1 Ar dxx + 15 -0.641018 1 Ar dxy 17 -0.473908 1 Ar dyy + 19 -0.252947 1 Ar dzz 18 -0.210155 1 Ar dyz + + Vector 19 Occ=0.000000D+00 E= 4.175125D+00 + MO Center= -6.3D-14, -3.6D-13, 4.2D-13, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.831025 1 Ar s 14 -2.024435 1 Ar dxx + 17 -2.024435 1 Ar dyy 19 -2.024435 1 Ar dzz + 4 0.912281 1 Ar s 2 0.679456 1 Ar s + 1 -0.197290 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.4s wall: 1.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 12 + overlap 1.000 1.000 0.822 0.946 0.870 1.000 0.777 0.775 0.957 0.832 + alpha 11 12 13 14 15 16 17 18 19 + beta 10 11 13 14 15 16 18 17 19 + overlap 0.809 0.974 1.000 0.691 0.762 0.755 0.742 0.628 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.25E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.20E-2 2.45E-2 2.60E-2 2.58E-2 2.58E-2 2.59E-2 2.59E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.15 0.15 0.15 0.15 0.15 0.15 3.01E-2 0.0 0.0 0.0 +dft:xcrho 30 47 60 2.40E-2 2.92E-2 3.30E-2 2.68E-2 2.80E-2 2.92E-2 4.86E-4 0.0 0.0 0.0 +dft:tabcd 30 47 60 3.70E-2 3.95E-2 4.30E-2 3.65E-2 3.86E-2 4.03E-2 6.72E-4 0.0 0.0 0.0 +dft:ebf 30 47 60 1.40E-2 1.70E-2 1.90E-2 1.70E-2 1.75E-2 1.81E-2 3.02E-4 0.0 0.0 0.0 +dft:excf 30 47 60 3.00E-2 3.15E-2 3.30E-2 3.22E-2 3.31E-2 3.37E-2 5.61E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.75E-3 2.00E-3 7.60E-4 7.65E-4 7.69E-4 6.99E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.84E-5 3.93E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 9.74E-4 9.75E-4 9.77E-4 9.77E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 3.36E-3 3.36E-3 3.36E-3 6.73E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.15 0.15 0.15 0.15 0.15 0.15 3.02E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 2.13E-3 2.20E-3 2.22E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 7.00E-3 1.00E-2 9.85E-3 9.89E-3 9.90E-3 9.90E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.18 0.19 0.19 0.20 0.20 0.20 0.20 0.0 0.0 0.0 +dft:total 1 1 1 0.19 0.20 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F T T F 0.000000 1.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F T 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 T T F F F 1.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -27272,12 +46394,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH Method XC Functional + HCTH Exchange Functional 1.000 + HCTH Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -27289,7 +46412,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -27304,7 +46427,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -27313,17 +46436,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -27332,194 +46450,474 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 17.3 + Time prior to 1st pass: 17.3 - Time after variat. SCF: 123.3 - Time prior to 1st pass: 123.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.5827460340 -5.28D+02 1.01D-02 1.23D-01 123.6 - d= 0,ls=0.0,diis 2 -527.5846674906 -1.92D-03 7.55D-03 6.50D-03 123.9 - d= 0,ls=0.0,diis 3 -527.5851309355 -4.63D-04 3.09D-03 3.64D-03 124.3 - d= 0,ls=0.0,diis 4 -527.5855883351 -4.57D-04 4.36D-05 6.44D-07 124.6 - d= 0,ls=0.0,diis 5 -527.5855884270 -9.19D-08 2.64D-07 2.54D-11 124.9 + d= 0,ls=0.0,diis 1 -527.5827460192 -5.28D+02 5.03D-03 3.08D-02 17.3 + 5.03D-03 3.08D-02 + d= 0,ls=0.0,diis 2 -527.5846674760 -1.92D-03 3.77D-03 1.62D-03 17.4 + 3.77D-03 1.62D-03 + d= 0,ls=0.0,diis 3 -527.5851309353 -4.63D-04 1.54D-03 9.10D-04 17.4 + 1.54D-03 9.10D-04 + d= 0,ls=0.0,diis 4 -527.5855883347 -4.57D-04 2.18D-05 1.61D-07 17.5 + 2.18D-05 1.61D-07 + d= 0,ls=0.0,diis 5 -527.5855884266 -9.19D-08 1.32D-07 6.36D-12 17.5 + 1.32D-07 6.36D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.585588426994 - One electron energy = -728.572708475106 - Coulomb energy = 231.985920911561 - Exchange-Corr. energy = -30.998800863448 + Total DFT energy = -527.585588426570 + One electron energy = -728.572708470714 + Coulomb energy = 231.985920907235 + Exchange-Corr. energy = -30.998800863092 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000107886 - Total iterative time = 1.5s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.141578D+02 - MO Center= 1.8D-18, 1.8D-18, 1.4D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.141578D+02 + MO Center= 1.8D-18, -3.7D-18, -3.5D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996118 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.089304D+01 - MO Center= 6.7D-17, 1.3D-17, -9.1D-17, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.089304D+01 + MO Center= 4.5D-17, -4.5D-17, -1.1D-16, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.047455 1 Ar s 1 -0.312070 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.517717D+00 - MO Center= -2.0D-17, 8.9D-18, -7.9D-18, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.517717D+00 + MO Center= 6.7D-18, -3.3D-18, 6.8D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.864948 1 Ar px 6 0.446458 1 Ar py - 7 0.212934 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-8.517717D+00 - MO Center= -2.7D-17, 4.2D-17, 3.6D-17, r^2= 5.0D-02 + 7 0.929164 1 Ar pz 6 -0.332309 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.517717D+00 + MO Center= -1.5D-17, 2.6D-17, 1.5D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.632346 1 Ar pz 6 0.609670 1 Ar py - 5 -0.470364 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-8.517717D+00 - MO Center= -8.0D-19, -2.9D-17, 4.0D-17, r^2= 5.0D-02 + 5 0.973607 1 Ar px 7 0.182824 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.517717D+00 + MO Center= 1.4D-17, 6.3D-17, 3.0D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.739999 1 Ar pz 6 -0.649445 1 Ar py - 5 0.153049 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-8.884459D-01 - MO Center= -1.1D-16, 3.0D-17, -2.0D-17, r^2= 6.5D-01 + 6 0.933223 1 Ar py 7 0.309887 1 Ar pz + 5 -0.160825 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-8.884459D-01 + MO Center= 1.6D-16, -1.5D-16, 2.1D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.647280 1 Ar s 4 0.442341 1 Ar s 2 0.396495 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-3.803687D-01 - MO Center= -4.2D-17, -1.9D-16, -6.4D-17, r^2= 9.2D-01 + + Vector 7 Occ=1.000000D+00 E=-3.803687D-01 + MO Center= -1.9D-16, -4.7D-17, -6.8D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.821912 1 Ar py 12 0.323582 1 Ar py - 6 -0.319358 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-3.803687D-01 - MO Center= -2.5D-18, 1.5D-16, -1.1D-17, r^2= 9.2D-01 + 8 0.652923 1 Ar px 10 0.444118 1 Ar pz + 11 0.257052 1 Ar px 5 -0.253696 1 Ar px + 9 0.233769 1 Ar py 13 0.174846 1 Ar pz + 7 -0.172564 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-3.803687D-01 + MO Center= -1.8D-16, 4.1D-17, 2.3D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.823384 1 Ar px 11 0.324161 1 Ar px - 5 -0.319929 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-3.803687D-01 - MO Center= 8.4D-19, -9.0D-17, -4.6D-17, r^2= 9.2D-01 + 10 0.612968 1 Ar pz 8 -0.499410 1 Ar px + 13 0.241322 1 Ar pz 7 -0.238171 1 Ar pz + 9 0.230340 1 Ar py 11 -0.196614 1 Ar px + 5 0.194048 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-3.803687D-01 + MO Center= 1.1D-16, 6.6D-17, -4.4D-18, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.822050 1 Ar pz 13 0.323636 1 Ar pz - 7 -0.319411 1 Ar pz - + 9 0.755310 1 Ar py 10 -0.324386 1 Ar pz + 12 0.297360 1 Ar py 6 -0.293479 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.036865D-01 - MO Center= -5.3D-19, -5.7D-17, -3.3D-17, r^2= 2.5D+00 + MO Center= 1.6D-17, 1.9D-16, -9.3D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.115153 1 Ar py 9 -0.970329 1 Ar py - 11 -0.473737 1 Ar px 8 0.412213 1 Ar px - 6 0.270483 1 Ar py - + 12 1.018328 1 Ar py 9 -0.886078 1 Ar py + 11 0.522743 1 Ar px 8 -0.454855 1 Ar px + 13 -0.404717 1 Ar pz 10 0.352157 1 Ar pz + 6 0.246997 1 Ar py + Vector 11 Occ=0.000000D+00 E= 4.036865D-01 - MO Center= 2.0D-16, 1.9D-16, -1.7D-16, r^2= 2.5D+00 + MO Center= -3.4D-15, 1.6D-15, -3.9D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.116183 1 Ar px 8 -0.971225 1 Ar px - 12 0.467243 1 Ar py 9 -0.406562 1 Ar py - 5 0.270732 1 Ar px - + 11 1.093506 1 Ar px 8 -0.951493 1 Ar px + 12 -0.513792 1 Ar py 9 0.447067 1 Ar py + 5 0.265232 1 Ar px + Vector 12 Occ=0.000000D+00 E= 4.036865D-01 - MO Center= -4.6D-17, 2.8D-16, -1.3D-15, r^2= 2.5D+00 + MO Center= -2.7D-16, -1.5D-15, -4.1D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.207529 1 Ar pz 10 -1.050708 1 Ar pz - 7 0.292888 1 Ar pz - + 13 1.138395 1 Ar pz 10 -0.990552 1 Ar pz + 12 0.416022 1 Ar py 9 -0.361993 1 Ar py + 7 0.276120 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 5.022950D-01 - MO Center= -2.2D-16, 9.4D-17, 1.5D-15, r^2= 1.7D+00 + MO Center= 3.4D-15, -1.6D-16, 4.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.958430 1 Ar s 3 -1.332109 1 Ar s 14 -0.254605 1 Ar dxx 17 -0.254605 1 Ar dyy 19 -0.254605 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.479364D-01 - MO Center= 1.8D-16, -3.9D-16, -1.9D-16, r^2= 5.8D-01 + MO Center= -1.4D-16, -1.3D-16, 3.6D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.559852 1 Ar dyz 16 -0.719773 1 Ar dxz - 15 0.155110 1 Ar dxy - + 14 0.992053 1 Ar dxx 17 -0.591147 1 Ar dyy + 19 -0.400905 1 Ar dzz + Vector 15 Occ=0.000000D+00 E= 8.479364D-01 - MO Center= -1.5D-16, -2.0D-17, 3.1D-17, r^2= 5.8D-01 + MO Center= 1.8D-17, 1.8D-16, -1.2D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.704584 1 Ar dxy 18 -0.241288 1 Ar dyz - 16 -0.172490 1 Ar dxz - + 19 0.914797 1 Ar dzz 17 -0.804143 1 Ar dyy + Vector 16 Occ=0.000000D+00 E= 8.479364D-01 - MO Center= -3.1D-16, -7.2D-17, 3.9D-16, r^2= 5.8D-01 + MO Center= 1.0D-16, -9.4D-17, 1.9D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.553153 1 Ar dxz 18 0.707467 1 Ar dyz - 15 0.249951 1 Ar dxy - + 18 1.325834 1 Ar dyz 16 -0.972206 1 Ar dxz + 15 0.533521 1 Ar dxy + Vector 17 Occ=0.000000D+00 E= 8.479364D-01 - MO Center= 4.4D-18, -7.2D-18, -1.5D-16, r^2= 5.8D-01 + MO Center= 3.8D-17, 9.4D-17, 3.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.952536 1 Ar dzz 14 -0.713125 1 Ar dxx - 17 -0.239411 1 Ar dyy 16 -0.196376 1 Ar dxz - + 16 1.282403 1 Ar dxz 15 1.039200 1 Ar dxy + 18 0.523478 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 8.479364D-01 - MO Center= 1.6D-16, 9.3D-17, 1.7D-17, r^2= 5.8D-01 + MO Center= 2.1D-17, 4.1D-17, -3.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.969227 1 Ar dyy 14 -0.696473 1 Ar dxx - 19 -0.272754 1 Ar dzz - + 15 1.276119 1 Ar dxy 18 -0.980315 1 Ar dyz + 16 -0.636001 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.150410D+00 - MO Center= 5.4D-17, 4.4D-17, 3.1D-17, r^2= 6.5D-01 + MO Center= 7.5D-17, -1.6D-17, -7.0D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.827371 1 Ar s 14 -2.025121 1 Ar dxx 17 -2.025121 1 Ar dyy 19 -2.025121 1 Ar dzz 4 0.917674 1 Ar s 2 0.678039 1 Ar s 1 -0.197001 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.141578D+02 + MO Center= 1.1D-18, -3.4D-18, -2.1D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996118 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.089304D+01 + MO Center= 3.0D-17, -8.9D-18, 1.5D-16, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047455 1 Ar s 1 -0.312070 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.517717D+00 + MO Center= -6.3D-17, -3.9D-17, -3.7D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.651657 1 Ar px 6 0.567609 1 Ar py + 7 0.495948 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.517717D+00 + MO Center= 8.4D-18, -1.3D-17, -5.9D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.859255 1 Ar pz 5 -0.441725 1 Ar px + 6 -0.243641 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.517717D+00 + MO Center= 8.4D-18, 4.1D-17, 5.5D-18, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.781831 1 Ar py 5 -0.610756 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-8.884459D-01 + MO Center= 1.2D-16, -1.9D-16, -4.7D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.647280 1 Ar s 4 0.442341 1 Ar s + 2 0.396495 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-3.803687D-01 + MO Center= 3.7D-17, 9.0D-18, 7.9D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.716998 1 Ar pz 8 -0.351988 1 Ar px + 13 0.282277 1 Ar pz 7 -0.278593 1 Ar pz + 9 -0.200537 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.803687D-01 + MO Center= -8.1D-17, 1.6D-18, 5.3D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.717229 1 Ar py 10 0.321359 1 Ar pz + 12 0.282369 1 Ar py 6 -0.278683 1 Ar py + 8 0.245982 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-3.803687D-01 + MO Center= -6.6D-17, 1.3D-17, 2.8D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.702705 1 Ar px 9 -0.351516 1 Ar py + 11 0.276650 1 Ar px 5 -0.273039 1 Ar px + 10 0.246656 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 4.036865D-01 + MO Center= 2.1D-17, 5.7D-17, 6.6D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.015505 1 Ar py 9 -0.883622 1 Ar py + 11 0.513386 1 Ar px 8 -0.446713 1 Ar px + 13 0.423359 1 Ar pz 10 -0.368378 1 Ar pz + 6 0.246313 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 4.036865D-01 + MO Center= -7.5D-16, 3.8D-17, 9.8D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.941408 1 Ar pz 10 -0.819148 1 Ar pz + 11 -0.766665 1 Ar px 8 0.667099 1 Ar px + 7 0.228340 1 Ar pz 5 -0.185956 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.036865D-01 + MO Center= -8.9D-16, 6.8D-16, -7.5D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.789118 1 Ar px 8 -0.686636 1 Ar px + 12 -0.665413 1 Ar py 13 0.639192 1 Ar pz + 9 0.578996 1 Ar py 10 -0.556181 1 Ar pz + 5 0.191402 1 Ar px 6 -0.161397 1 Ar py + 7 0.155037 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 5.022950D-01 + MO Center= 1.7D-15, -8.6D-16, -6.3D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.958430 1 Ar s 3 -1.332109 1 Ar s + 14 -0.254605 1 Ar dxx 17 -0.254605 1 Ar dyy + 19 -0.254605 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.479364D-01 + MO Center= 6.0D-17, 1.2D-16, 1.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.990519 1 Ar dyy 14 -0.612189 1 Ar dxx + 19 -0.378330 1 Ar dzz + + Vector 15 Occ=0.000000D+00 E= 8.479364D-01 + MO Center= 2.8D-17, -2.6D-18, -8.3D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.575055 1 Ar dxz 15 -0.645917 1 Ar dxy + 19 0.157345 1 Ar dzz 18 -0.150358 1 Ar dyz + + Vector 16 Occ=0.000000D+00 E= 8.479364D-01 + MO Center= -6.3D-17, -1.5D-17, 3.9D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.909914 1 Ar dzz 14 -0.780688 1 Ar dxx + 16 -0.296616 1 Ar dxz + + Vector 17 Occ=0.000000D+00 E= 8.479364D-01 + MO Center= -2.1D-16, 5.9D-18, 6.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.585724 1 Ar dxy 16 0.605235 1 Ar dxz + 18 -0.337429 1 Ar dyz + + Vector 18 Occ=0.000000D+00 E= 8.479364D-01 + MO Center= -4.8D-17, 2.4D-17, -2.6D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.691232 1 Ar dyz 15 0.259870 1 Ar dxy + 16 0.251397 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.150410D+00 + MO Center= 3.0D-17, -3.0D-17, -5.2D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.827371 1 Ar s 14 -2.025121 1 Ar dxx + 17 -2.025121 1 Ar dyy 19 -2.025121 1 Ar dzz + 4 0.917674 1 Ar s 2 0.678039 1 Ar s + 1 -0.197001 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.6s wall: 1.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 9 7 8 10 + overlap 1.000 1.000 0.947 0.792 0.805 1.000 0.717 0.839 0.627 0.767 + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 16 14 18 17 17 19 + overlap 0.869 0.689 1.000 0.713 0.716 0.711 0.750 0.658 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.25E-4 2.27E-4 4.53E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.40E-2 2.40E-2 2.54E-2 2.54E-2 2.54E-2 2.54E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.21 0.22 0.22 0.22 0.22 0.22 4.40E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 2.50E-2 2.87E-2 3.20E-2 2.66E-2 2.82E-2 2.96E-2 4.93E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 3.60E-2 3.70E-2 3.90E-2 3.53E-2 3.75E-2 3.97E-2 6.62E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.70E-2 1.80E-2 1.90E-2 1.68E-2 1.75E-2 1.82E-2 3.03E-4 0.0 0.0 0.0 +dft:excf 35 47 60 9.50E-2 9.82E-2 0.10 9.69E-2 0.10 0.10 1.73E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 5.00E-4 1.00E-3 7.12E-4 7.15E-4 7.17E-4 6.52E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.82E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.67E-4 9.68E-4 9.70E-4 9.70E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.39E-3 3.39E-3 3.39E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.21 0.22 0.22 0.22 0.22 0.22 4.41E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 9.99E-4 1.00E-3 2.13E-3 2.20E-3 2.22E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 7.75E-3 1.00E-2 9.71E-3 9.75E-3 9.76E-3 9.76E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.25 0.26 0.26 0.26 0.26 0.26 0.26 0.0 0.0 0.0 +dft:total 1 1 1 0.26 0.26 0.27 0.27 0.27 0.27 0.27 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F T 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F T T F 0.000000 1.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 T T F F F 1.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -27537,12 +46935,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.000 + HCTH120 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -27554,7 +46953,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -27569,7 +46968,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -27578,17 +46977,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH120 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -27597,195 +46991,470 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 17.5 + Time prior to 1st pass: 17.5 - Time after variat. SCF: 125.0 - Time prior to 1st pass: 125.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.5735260822 -5.28D+02 9.29D-03 1.33D-01 125.3 - d= 0,ls=0.0,diis 2 -527.5754647744 -1.94D-03 7.19D-03 5.57D-03 125.6 - d= 0,ls=0.0,diis 3 -527.5757951082 -3.30D-04 3.08D-03 3.66D-03 125.9 - d= 0,ls=0.0,diis 4 -527.5762589148 -4.64D-04 4.94D-05 8.32D-07 126.2 - d= 0,ls=0.0,diis 5 -527.5762590345 -1.20D-07 2.31D-07 1.94D-11 126.6 + d= 0,ls=0.0,diis 1 -527.5735260706 -5.28D+02 4.65D-03 3.33D-02 17.6 + 4.65D-03 3.33D-02 + d= 0,ls=0.0,diis 2 -527.5754647629 -1.94D-03 3.60D-03 1.39D-03 17.6 + 3.60D-03 1.39D-03 + d= 0,ls=0.0,diis 3 -527.5757951078 -3.30D-04 1.54D-03 9.15D-04 17.7 + 1.54D-03 9.15D-04 + d= 0,ls=0.0,diis 4 -527.5762589144 -4.64D-04 2.47D-05 2.08D-07 17.7 + 2.47D-05 2.08D-07 + d= 0,ls=0.0,diis 5 -527.5762590341 -1.20D-07 1.15D-07 4.85D-12 17.8 + 1.15D-07 4.85D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.576259034544 - One electron energy = -728.506653781049 - Coulomb energy = 231.913788611389 - Exchange-Corr. energy = -30.983393864884 + Total DFT energy = -527.576259034118 + One electron energy = -728.506653778948 + Coulomb energy = 231.913788609547 + Exchange-Corr. energy = -30.983393864717 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000109310 - Total iterative time = 1.6s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.141516D+02 - MO Center= -1.8D-18, 2.2D-19, 2.1D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.141516D+02 + MO Center= -1.5D-18, 1.9D-19, -2.2D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996099 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.089665D+01 - MO Center= -3.7D-18, -1.3D-17, -1.1D-16, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.089665D+01 + MO Center= -5.8D-17, 5.7D-17, 2.2D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.047183 1 Ar s 1 -0.312023 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.523438D+00 - MO Center= 3.7D-17, 5.4D-18, 4.5D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.523438D+00 + MO Center= 1.3D-17, 2.6D-17, -2.9D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.786053 1 Ar px 7 0.504058 1 Ar pz - 6 -0.347431 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-8.523438D+00 - MO Center= -3.4D-17, 2.8D-17, 4.5D-17, r^2= 5.0D-02 + 5 0.781859 1 Ar px 6 0.497989 1 Ar py + 7 0.365192 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.523438D+00 + MO Center= 4.5D-17, -6.8D-17, 1.1D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.832862 1 Ar pz 5 -0.546131 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-8.523438D+00 - MO Center= -1.7D-17, 3.1D-17, -1.5D-17, r^2= 5.0D-02 + 6 0.861539 1 Ar py 5 -0.426427 1 Ar px + 7 -0.261866 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.523438D+00 + MO Center= 2.9D-17, 3.0D-17, -4.4D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.933387 1 Ar py 5 0.276630 1 Ar px - 7 0.211962 1 Ar pz - - Vector 6 Occ=2.000000D+00 E=-8.916976D-01 - MO Center= -2.3D-17, -7.5D-17, 1.4D-17, r^2= 6.5D-01 + 7 0.889226 1 Ar pz 5 -0.446675 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-8.916976D-01 + MO Center= -3.7D-17, -8.6D-17, 1.4D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.651147 1 Ar s 4 0.442191 1 Ar s 2 0.397288 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-3.840500D-01 - MO Center= 1.1D-16, -3.9D-17, 1.9D-17, r^2= 9.2D-01 + + Vector 7 Occ=1.000000D+00 E=-3.840500D-01 + MO Center= -2.7D-17, -3.6D-17, 4.9D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.711393 1 Ar pz 8 -0.374290 1 Ar px - 13 0.282559 1 Ar pz 7 -0.276695 1 Ar pz - 9 -0.170165 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-3.840500D-01 - MO Center= 3.9D-17, -1.5D-17, -4.6D-17, r^2= 9.2D-01 + 9 0.730491 1 Ar py 8 0.367215 1 Ar px + 12 0.290145 1 Ar py 6 -0.284123 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.840500D-01 + MO Center= -1.3D-16, 1.9D-17, -2.1D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.694796 1 Ar px 10 0.405534 1 Ar pz - 11 0.275967 1 Ar px 5 -0.270240 1 Ar px - 9 0.167123 1 Ar py 13 0.161074 1 Ar pz - 7 -0.157732 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-3.840500D-01 - MO Center= 1.2D-17, 1.0D-16, -4.0D-17, r^2= 9.2D-01 + 10 0.767442 1 Ar pz 13 0.304821 1 Ar pz + 7 -0.298495 1 Ar pz 8 0.287584 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-3.840500D-01 + MO Center= 4.1D-17, -1.8D-16, -8.5D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.786284 1 Ar py 12 0.312305 1 Ar py - 6 -0.305824 1 Ar py 8 -0.228680 1 Ar px - + 8 0.676445 1 Ar px 9 -0.371556 1 Ar py + 10 -0.281953 1 Ar pz 11 0.268678 1 Ar px + 5 -0.263102 1 Ar px + Vector 10 Occ=0.000000D+00 E= 3.921427D-01 - MO Center= 1.5D-16, -5.6D-16, 1.8D-15, r^2= 2.5D+00 + MO Center= 1.1D-15, 2.7D-16, 6.8D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.167518 1 Ar pz 10 -1.017767 1 Ar pz - 12 -0.330955 1 Ar py 9 0.288505 1 Ar py - 7 0.283961 1 Ar pz - + 11 1.169893 1 Ar px 8 -1.019837 1 Ar px + 12 0.309374 1 Ar py 5 0.284539 1 Ar px + 9 -0.269692 1 Ar py + Vector 11 Occ=0.000000D+00 E= 3.921427D-01 - MO Center= -8.5D-17, -1.4D-15, -3.7D-16, r^2= 2.5D+00 + MO Center= -1.3D-16, 7.0D-16, -2.1D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.162105 1 Ar py 9 -1.013049 1 Ar py - 13 0.329939 1 Ar pz 10 -0.287619 1 Ar pz - 6 0.282645 1 Ar py - + 12 1.134790 1 Ar py 9 -0.989237 1 Ar py + 13 -0.331152 1 Ar pz 10 0.288677 1 Ar pz + 6 0.276001 1 Ar py 11 -0.274310 1 Ar px + 8 0.239126 1 Ar px + Vector 12 Occ=0.000000D+00 E= 3.921427D-01 - MO Center= 3.7D-15, -3.8D-16, -3.8D-17, r^2= 2.5D+00 + MO Center= 1.1D-16, -3.3D-16, -1.2D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.208023 1 Ar px 8 -1.053077 1 Ar px - 5 0.293813 1 Ar px - + 13 1.163915 1 Ar pz 10 -1.014627 1 Ar pz + 12 0.298656 1 Ar py 7 0.283085 1 Ar pz + 9 -0.260349 1 Ar py 11 -0.169593 1 Ar px + Vector 13 Occ=0.000000D+00 E= 4.955921D-01 - MO Center= -3.3D-15, 2.2D-15, -1.1D-15, r^2= 1.7D+00 + MO Center= -1.1D-15, -6.5D-16, 1.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.958650 1 Ar s 3 -1.331754 1 Ar s 14 -0.254626 1 Ar dxx 17 -0.254626 1 Ar dyy 19 -0.254626 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.453913D-01 - MO Center= -3.1D-17, 4.7D-17, 5.5D-18, r^2= 5.8D-01 + MO Center= -8.8D-18, -1.1D-16, -1.7D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.236386 1 Ar dxz 15 1.142360 1 Ar dxy - 18 -0.405613 1 Ar dyz - + 19 0.949463 1 Ar dzz 17 -0.738562 1 Ar dyy + 14 -0.210901 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 8.453913D-01 - MO Center= -3.6D-16, 1.2D-16, -6.6D-17, r^2= 5.8D-01 + MO Center= -1.3D-16, -1.4D-16, -3.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.294782 1 Ar dxy 16 -1.034388 1 Ar dxz - 18 0.499630 1 Ar dyz - + 14 0.975826 1 Ar dxx 17 -0.667731 1 Ar dyy + 19 -0.308095 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 8.453913D-01 - MO Center= -9.8D-18, -3.6D-17, -1.0D-16, r^2= 5.8D-01 + MO Center= 5.8D-17, 3.1D-17, 6.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.598464 1 Ar dyz 16 0.628861 1 Ar dxz - + 16 1.290198 1 Ar dxz 15 -0.896892 1 Ar dxy + 18 0.727919 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 8.453913D-01 - MO Center= 1.0D-17, -8.4D-17, 1.7D-16, r^2= 5.8D-01 + MO Center= 1.2D-16, 3.4D-17, 1.7D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.967641 1 Ar dzz 17 -0.699526 1 Ar dyy - 14 -0.268115 1 Ar dxx - + 16 1.150360 1 Ar dxz 15 0.915640 1 Ar dxy + 18 -0.912315 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 8.453913D-01 - MO Center= -1.4D-16, 1.4D-16, -3.5D-17, r^2= 5.8D-01 + MO Center= 1.5D-16, -4.1D-17, 1.7D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.956907 1 Ar dxx 17 -0.711218 1 Ar dyy - 19 -0.245690 1 Ar dzz 18 0.172637 1 Ar dyz - + 18 1.271617 1 Ar dyz 15 1.162395 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.145224D+00 - MO Center= -6.3D-17, 4.9D-17, -4.6D-18, r^2= 6.5D-01 + MO Center= -2.3D-17, 3.6D-18, 1.6D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.826847 1 Ar s 14 -2.025129 1 Ar dxx 17 -2.025129 1 Ar dyy 19 -2.025129 1 Ar dzz 4 0.917276 1 Ar s 2 0.677995 1 Ar s 1 -0.197025 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.141516D+02 + MO Center= 1.6D-18, -3.0D-18, -2.0D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996099 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.089665D+01 + MO Center= 2.8D-17, -4.4D-17, 1.5D-17, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047183 1 Ar s 1 -0.312023 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.523438D+00 + MO Center= -3.0D-18, 2.4D-17, -2.0D-18, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.663746 1 Ar py 7 0.649712 1 Ar pz + 5 -0.360526 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.523438D+00 + MO Center= -7.3D-18, 1.3D-18, -4.9D-19, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.928733 1 Ar px 7 0.261186 1 Ar pz + 6 0.248796 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.523438D+00 + MO Center= 5.0D-18, 4.5D-17, -1.1D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.708745 1 Ar pz 6 0.700146 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-8.916976D-01 + MO Center= -2.0D-16, 2.5D-16, 1.9D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.651147 1 Ar s 4 0.442191 1 Ar s + 2 0.397288 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-3.840500D-01 + MO Center= -4.4D-17, -1.3D-17, -1.0D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.807886 1 Ar py 12 0.320885 1 Ar py + 6 -0.314226 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.840500D-01 + MO Center= 1.9D-16, 8.3D-17, -3.9D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.628641 1 Ar pz 8 -0.525451 1 Ar px + 13 0.249691 1 Ar pz 7 -0.244509 1 Ar pz + 11 -0.208705 1 Ar px 5 0.204373 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-3.840500D-01 + MO Center= -4.8D-17, -1.3D-17, 1.2D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.615020 1 Ar px 10 0.527514 1 Ar pz + 11 0.244281 1 Ar px 5 -0.239211 1 Ar px + 13 0.209524 1 Ar pz 7 -0.205176 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 3.921427D-01 + MO Center= -5.8D-16, 4.5D-16, -1.2D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.895800 1 Ar pz 10 -0.780901 1 Ar pz + 11 0.595352 1 Ar px 12 -0.561920 1 Ar py + 8 -0.518990 1 Ar px 9 0.489846 1 Ar py + 7 0.217874 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 3.921427D-01 + MO Center= -1.2D-15, -7.7D-16, 2.7D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.996147 1 Ar px 8 -0.868377 1 Ar px + 12 0.642972 1 Ar py 9 -0.560502 1 Ar py + 13 -0.258718 1 Ar pz 5 0.242281 1 Ar px + 10 0.225533 1 Ar pz 6 0.156382 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 3.921427D-01 + MO Center= -1.3D-15, 3.5D-15, 3.0D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.862258 1 Ar py 13 0.776700 1 Ar pz + 9 -0.751661 1 Ar py 10 -0.677078 1 Ar pz + 11 -0.354829 1 Ar px 8 0.309317 1 Ar px + 6 0.209716 1 Ar py 7 0.188907 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 4.955921D-01 + MO Center= 3.2D-15, -3.2D-15, -2.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.958650 1 Ar s 3 -1.331754 1 Ar s + 14 -0.254626 1 Ar dxx 17 -0.254626 1 Ar dyy + 19 -0.254626 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.453913D-01 + MO Center= 1.8D-16, 2.1D-16, 1.5D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.997833 1 Ar dyy 19 -0.549463 1 Ar dzz + 14 -0.448370 1 Ar dxx + + Vector 15 Occ=0.000000D+00 E= 8.453913D-01 + MO Center= -8.6D-17, 1.1D-17, 8.1D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.879678 1 Ar dxx 19 -0.819059 1 Ar dzz + 18 -0.316237 1 Ar dyz + + Vector 16 Occ=0.000000D+00 E= 8.453913D-01 + MO Center= 2.1D-17, 7.2D-17, -6.5D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.683105 1 Ar dxy 18 -0.404363 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.453913D-01 + MO Center= 3.8D-17, 4.1D-17, 1.4D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.613568 1 Ar dyz 15 0.404852 1 Ar dxy + 16 0.361645 1 Ar dxz 19 -0.161377 1 Ar dzz + 14 0.157467 1 Ar dxx + + Vector 18 Occ=0.000000D+00 E= 8.453913D-01 + MO Center= -2.1D-16, 4.2D-17, 8.0D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.692308 1 Ar dxz 18 -0.362718 1 Ar dyz + + Vector 19 Occ=0.000000D+00 E= 4.145224D+00 + MO Center= -4.1D-17, 3.1D-17, 2.6D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.826847 1 Ar s 14 -2.025129 1 Ar dxx + 17 -2.025129 1 Ar dyy 19 -2.025129 1 Ar dzz + 4 0.917276 1 Ar s 2 0.677995 1 Ar s + 1 -0.197025 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.7s wall: 1.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 9 8 11 + overlap 1.000 1.000 0.952 0.790 0.777 1.000 0.948 0.874 0.823 0.910 + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 14 15 18 18 17 19 + overlap 0.745 0.830 1.000 0.774 0.778 0.653 0.745 0.852 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.25E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.50E-2 2.54E-2 2.54E-2 2.54E-2 2.54E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.21 0.21 0.22 0.22 0.22 0.22 4.42E-2 0.0 0.0 0.0 +dft:xcrho 30 47 65 2.70E-2 2.80E-2 2.90E-2 2.76E-2 2.82E-2 2.85E-2 4.39E-4 0.0 0.0 0.0 +dft:tabcd 30 47 65 3.30E-2 3.82E-2 4.10E-2 3.55E-2 3.74E-2 3.92E-2 6.03E-4 0.0 0.0 0.0 +dft:ebf 30 47 65 1.60E-2 1.85E-2 2.10E-2 1.69E-2 1.75E-2 1.86E-2 2.86E-4 0.0 0.0 0.0 +dft:excf 30 47 65 9.40E-2 9.80E-2 0.10 9.60E-2 0.10 0.10 1.61E-3 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 7.15E-4 7.16E-4 7.18E-4 6.53E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.82E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 9.90E-4 9.91E-4 9.93E-4 9.93E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 3.39E-3 3.39E-3 3.39E-3 6.79E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.21 0.22 0.22 0.22 0.22 0.22 4.43E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 0.0 0.0 2.12E-3 2.19E-3 2.21E-3 2.91E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 7.50E-3 9.00E-3 9.63E-3 9.67E-3 9.68E-3 9.68E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.25 0.26 0.26 0.27 0.27 0.27 0.27 0.0 0.0 0.0 +dft:total 1 1 1 0.26 0.26 0.27 0.27 0.27 0.27 0.27 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F T 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F T T F 0.000000 1.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 T T F F F 1.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -27803,12 +47472,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.000 + HCTH147 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -27820,7 +47490,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -27835,7 +47505,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -27844,17 +47514,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH147 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -27863,189 +47528,467 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 17.8 + Time prior to 1st pass: 17.8 - Time after variat. SCF: 126.7 - Time prior to 1st pass: 126.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.5335183271 -5.28D+02 9.44D-03 1.37D-01 127.0 - d= 0,ls=0.0,diis 2 -527.5355203031 -2.00D-03 7.23D-03 5.66D-03 127.3 - d= 0,ls=0.0,diis 3 -527.5358686083 -3.48D-04 3.08D-03 3.64D-03 127.6 - d= 0,ls=0.0,diis 4 -527.5363282255 -4.60D-04 4.87D-05 8.10D-07 127.9 - d= 0,ls=0.0,diis 5 -527.5363283416 -1.16D-07 2.71D-07 2.64D-11 128.2 + d= 0,ls=0.0,diis 1 -527.5335183149 -5.28D+02 4.72D-03 3.42D-02 17.8 + 4.72D-03 3.42D-02 + d= 0,ls=0.0,diis 2 -527.5355202910 -2.00D-03 3.62D-03 1.42D-03 17.9 + 3.62D-03 1.42D-03 + d= 0,ls=0.0,diis 3 -527.5358686079 -3.48D-04 1.54D-03 9.10D-04 17.9 + 1.54D-03 9.10D-04 + d= 0,ls=0.0,diis 4 -527.5363282251 -4.60D-04 2.44D-05 2.02D-07 18.0 + 2.44D-05 2.02D-07 + d= 0,ls=0.0,diis 5 -527.5363283412 -1.16D-07 1.35D-07 6.61D-12 18.0 + 1.35D-07 6.61D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.536328341621 - One electron energy = -728.516505155950 - Coulomb energy = 231.924235559086 - Exchange-Corr. energy = -30.944058744758 + Total DFT energy = -527.536328341196 + One electron energy = -728.516505153438 + Coulomb energy = 231.924235556800 + Exchange-Corr. energy = -30.944058744558 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000108934 - Total iterative time = 1.6s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.141332D+02 - MO Center= 1.0D-18, -1.1D-18, 1.5D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.141332D+02 + MO Center= 4.6D-19, -6.3D-19, -3.4D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996087 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.089368D+01 - MO Center= -1.0D-16, 3.1D-17, -2.4D-16, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.089368D+01 + MO Center= -1.6D-17, -5.3D-17, 1.6D-16, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.047126 1 Ar s 1 -0.312030 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.519923D+00 - MO Center= 9.7D-17, -4.5D-17, -1.1D-18, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.519923D+00 + MO Center= -6.7D-18, -9.5D-18, 2.4D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.928866 1 Ar px 6 -0.356431 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-8.519923D+00 - MO Center= 3.0D-17, 1.1D-16, 1.1D-16, r^2= 5.0D-02 + 5 0.993112 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.519923D+00 + MO Center= 2.6D-17, 6.1D-17, -1.0D-16, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.705376 1 Ar py 7 0.663789 1 Ar pz - 5 0.233251 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-8.519923D+00 - MO Center= -2.5D-17, -8.5D-17, 8.6D-17, r^2= 5.0D-02 + 7 0.884934 1 Ar pz 6 -0.450772 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.519923D+00 + MO Center= 1.8D-17, 4.0D-17, -4.1D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.741093 1 Ar pz 6 -0.606612 1 Ar py - 5 -0.274553 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-8.920597D-01 - MO Center= -1.1D-16, -2.3D-16, 1.3D-16, r^2= 6.5D-01 + 6 0.887524 1 Ar py 7 0.452599 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-8.920597D-01 + MO Center= 4.6D-17, 2.2D-16, -4.9D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.649836 1 Ar s 4 0.442707 1 Ar s 2 0.397199 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-3.844041D-01 - MO Center= 1.4D-17, 2.8D-16, -6.9D-18, r^2= 9.2D-01 + + Vector 7 Occ=1.000000D+00 E=-3.844041D-01 + MO Center= -8.1D-20, 2.2D-17, 2.9D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.812804 1 Ar py 12 0.322088 1 Ar py - 6 -0.316164 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-3.844041D-01 - MO Center= 2.1D-16, 9.6D-17, 4.7D-17, r^2= 9.2D-01 + 10 0.820118 1 Ar pz 13 0.324986 1 Ar pz + 7 -0.319009 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-3.844041D-01 + MO Center= 1.7D-16, -2.2D-16, -9.4D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.816213 1 Ar px 11 0.323439 1 Ar px - 5 -0.317490 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-3.844041D-01 - MO Center= -2.1D-16, 3.2D-17, 4.9D-17, r^2= 9.2D-01 + 9 0.715490 1 Ar py 8 -0.403813 1 Ar px + 12 0.283525 1 Ar py 6 -0.278311 1 Ar py + 11 -0.160018 1 Ar px 5 0.157075 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-3.844041D-01 + MO Center= -2.6D-16, -2.1D-16, -4.7D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.818286 1 Ar pz 13 0.324260 1 Ar pz - 7 -0.318296 1 Ar pz - + 8 0.713818 1 Ar px 9 0.404973 1 Ar py + 11 0.282863 1 Ar px 5 -0.277660 1 Ar px + 12 0.160478 1 Ar py 6 -0.157526 1 Ar py + Vector 10 Occ=0.000000D+00 E= 3.947088D-01 - MO Center= 7.3D-17, -8.9D-16, 7.0D-17, r^2= 2.5D+00 + MO Center= 4.2D-15, -3.2D-16, 2.8D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.211935 1 Ar py 9 -1.055973 1 Ar py - 6 0.294639 1 Ar py - + 11 1.208806 1 Ar px 8 -1.053246 1 Ar px + 5 0.293878 1 Ar px + Vector 11 Occ=0.000000D+00 E= 3.947088D-01 - MO Center= -2.2D-15, -7.4D-17, -1.7D-16, r^2= 2.5D+00 + MO Center= 2.7D-17, 1.0D-15, 2.0D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.209872 1 Ar px 8 -1.054176 1 Ar px - 5 0.294138 1 Ar px - + 13 1.069832 1 Ar pz 10 -0.932157 1 Ar pz + 12 0.572228 1 Ar py 9 -0.498589 1 Ar py + 7 0.260092 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 3.947088D-01 - MO Center= 4.8D-16, -2.6D-16, -5.5D-15, r^2= 2.5D+00 + MO Center= 2.1D-16, 2.0D-15, -1.0D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.208395 1 Ar pz 10 -1.052888 1 Ar pz - 7 0.293779 1 Ar pz - + 12 1.064985 1 Ar py 9 -0.927934 1 Ar py + 13 -0.572764 1 Ar pz 10 0.499056 1 Ar pz + 6 0.258913 1 Ar py + Vector 13 Occ=0.000000D+00 E= 4.959846D-01 - MO Center= 1.8D-15, 1.3D-15, 5.5D-15, r^2= 1.7D+00 + MO Center= -4.2D-15, -2.5D-15, -7.9D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.958416 1 Ar s 3 -1.332298 1 Ar s 14 -0.254467 1 Ar dxx 17 -0.254467 1 Ar dyy 19 -0.254467 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.448187D-01 - MO Center= -2.0D-16, 8.7D-17, -2.2D-17, r^2= 5.8D-01 + MO Center= -1.5D-17, -8.4D-17, 4.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.670871 1 Ar dxy 16 -0.456008 1 Ar dxz - + 19 0.914135 1 Ar dzz 17 -0.804003 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 8.448187D-01 - MO Center= -1.6D-16, 1.5D-16, -8.8D-17, r^2= 5.8D-01 + MO Center= -7.5D-17, -1.3D-16, -1.9D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.497233 1 Ar dxz 18 -0.769603 1 Ar dyz - 15 0.402710 1 Ar dxy - + 14 0.992486 1 Ar dxx 17 -0.590183 1 Ar dyy + 19 -0.402303 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 8.448187D-01 - MO Center= -1.1D-16, -2.1D-16, 1.8D-17, r^2= 5.8D-01 + MO Center= 8.7D-17, -2.1D-17, 7.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.546843 1 Ar dyz 16 0.740616 1 Ar dxz - 15 0.214126 1 Ar dxy - + 18 1.246823 1 Ar dyz 15 1.088059 1 Ar dxy + 16 0.503201 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 8.448187D-01 - MO Center= -1.3D-16, -5.4D-17, -3.3D-17, r^2= 5.8D-01 + MO Center= 1.1D-16, -1.3D-16, -1.4D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.997925 1 Ar dxx 17 -0.539115 1 Ar dyy - 19 -0.458810 1 Ar dzz - + 18 1.162918 1 Ar dyz 15 -0.916373 1 Ar dxy + 16 -0.898587 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 8.448187D-01 - MO Center= -7.5D-19, 1.8D-17, 8.8D-17, r^2= 5.8D-01 + MO Center= -2.1D-17, -5.9D-17, 8.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.887620 1 Ar dzz 17 0.839275 1 Ar dyy - + 16 1.388921 1 Ar dxz 15 -0.985468 1 Ar dxy + 18 0.295448 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.146866D+00 - MO Center= -1.5D-17, -9.3D-17, -9.9D-17, r^2= 6.5D-01 + MO Center= 7.4D-18, 3.2D-17, -6.3D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.826882 1 Ar s 14 -2.025148 1 Ar dxx 17 -2.025148 1 Ar dyy 19 -2.025148 1 Ar dzz 4 0.917528 1 Ar s 2 0.678133 1 Ar s 1 -0.197068 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.141332D+02 + MO Center= -2.0D-18, 4.0D-20, 2.5D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996087 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.089368D+01 + MO Center= -1.4D-17, -5.0D-17, -1.1D-16, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047126 1 Ar s 1 -0.312030 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.519923D+00 + MO Center= 3.0D-17, -1.7D-17, 1.3D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.859560 1 Ar py 5 0.497769 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.519923D+00 + MO Center= 3.5D-17, -2.6D-18, 2.8D-18, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646969 1 Ar px 7 0.623345 1 Ar pz + 6 -0.430637 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.519923D+00 + MO Center= -4.8D-17, 3.3D-17, 2.4D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.773342 1 Ar pz 5 -0.571168 1 Ar px + 6 0.261314 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-8.920597D-01 + MO Center= 6.4D-17, 2.1D-16, -1.2D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.649836 1 Ar s 4 0.442707 1 Ar s + 2 0.397199 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-3.844041D-01 + MO Center= -3.0D-17, -1.7D-16, 2.3D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.717195 1 Ar pz 9 -0.385978 1 Ar py + 13 0.284201 1 Ar pz 7 -0.278974 1 Ar pz + 12 -0.152951 1 Ar py 6 0.150138 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.844041D-01 + MO Center= -1.7D-16, -2.0D-16, -2.0D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.648069 1 Ar py 10 0.397694 1 Ar pz + 8 0.312702 1 Ar px 12 0.256809 1 Ar py + 6 -0.252085 1 Ar py 13 0.157593 1 Ar pz + 7 -0.154694 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-3.844041D-01 + MO Center= 1.2D-16, 1.5D-16, 7.2D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.752041 1 Ar px 9 -0.327053 1 Ar py + 11 0.298009 1 Ar px 5 -0.292528 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 3.947088D-01 + MO Center= -2.0D-15, 1.2D-15, -1.2D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.930625 1 Ar px 8 -0.810864 1 Ar px + 13 0.552819 1 Ar pz 12 -0.548956 1 Ar py + 10 -0.481677 1 Ar pz 9 0.478311 1 Ar py + 5 0.226249 1 Ar px + + Vector 11 Occ=0.000000D+00 E= 3.947088D-01 + MO Center= 7.9D-17, 8.3D-18, -4.8D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.079450 1 Ar pz 10 -0.940537 1 Ar pz + 11 -0.448909 1 Ar px 8 0.391140 1 Ar px + 12 0.326026 1 Ar py 9 -0.284070 1 Ar py + 7 0.262430 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 3.947088D-01 + MO Center= 2.5D-15, 4.0D-15, -1.1D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.032172 1 Ar py 9 -0.899343 1 Ar py + 11 0.636743 1 Ar px 8 -0.554801 1 Ar px + 6 0.250936 1 Ar py 5 0.154802 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 4.959846D-01 + MO Center= -5.5D-16, -5.1D-15, 1.5D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.958416 1 Ar s 3 -1.332298 1 Ar s + 14 -0.254467 1 Ar dxx 17 -0.254467 1 Ar dyy + 19 -0.254467 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.448187D-01 + MO Center= -1.5D-16, -9.1D-18, -3.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.989964 1 Ar dyy 19 -0.611682 1 Ar dzz + 14 -0.378281 1 Ar dxx + + Vector 15 Occ=0.000000D+00 E= 8.448187D-01 + MO Center= 3.4D-17, 1.4D-17, 5.1D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.923650 1 Ar dxx 19 -0.790645 1 Ar dzz + + Vector 16 Occ=0.000000D+00 E= 8.448187D-01 + MO Center= 5.2D-17, -1.9D-16, 6.6D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.181723 1 Ar dxy 18 0.898831 1 Ar dyz + 16 -0.887573 1 Ar dxz + + Vector 17 Occ=0.000000D+00 E= 8.448187D-01 + MO Center= -6.6D-17, 1.2D-16, 3.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.463897 1 Ar dyz 15 -0.852609 1 Ar dxy + 16 0.353313 1 Ar dxz + + Vector 18 Occ=0.000000D+00 E= 8.448187D-01 + MO Center= -2.1D-16, 1.3D-16, 2.2D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.444366 1 Ar dxz 15 0.935222 1 Ar dxy + 18 0.196685 1 Ar dyz + + Vector 19 Occ=0.000000D+00 E= 4.146866D+00 + MO Center= 1.8D-17, 5.1D-17, -5.9D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.826882 1 Ar s 14 -2.025148 1 Ar dxx + 17 -2.025148 1 Ar dyy 19 -2.025148 1 Ar dzz + 4 0.917528 1 Ar s 2 0.678133 1 Ar s + 1 -0.197068 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.7s wall: 1.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 4 3 6 7 9 8 10 + overlap 1.000 1.000 0.708 0.700 0.807 1.000 0.862 0.798 0.690 0.811 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 18 17 16 19 + overlap 0.901 0.809 1.000 0.877 0.876 0.664 0.723 0.707 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.31E-4 2.33E-4 2.35E-4 4.70E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.20E-2 2.42E-2 2.50E-2 2.60E-2 2.60E-2 2.61E-2 2.61E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.21 0.22 0.22 0.22 0.22 0.22 4.42E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 2.80E-2 2.85E-2 2.90E-2 2.66E-2 2.83E-2 2.96E-2 5.38E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 3.60E-2 3.67E-2 3.80E-2 3.66E-2 3.76E-2 3.97E-2 7.23E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.80E-2 2.05E-2 2.20E-2 1.71E-2 1.76E-2 1.84E-2 3.34E-4 0.0 0.0 0.0 +dft:excf 40 47 55 9.50E-2 0.10 0.10 9.62E-2 0.10 0.10 1.89E-3 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 7.25E-4 7.27E-4 7.29E-4 6.63E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.91E-5 4.22E-5 8.44E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 1.25E-3 2.00E-3 9.74E-4 9.76E-4 9.77E-4 9.77E-5 0.0 0.0 0.0 +dft:diis 5 5 5 9.99E-4 2.75E-3 4.00E-3 3.37E-3 3.38E-3 3.38E-3 6.75E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.22 0.22 0.22 0.22 0.22 0.22 4.43E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.50E-3 2.00E-3 2.13E-3 2.20E-3 2.23E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 7.00E-3 9.00E-3 9.56E-3 9.59E-3 9.61E-3 9.61E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.25 0.26 0.26 0.27 0.27 0.27 0.27 0.0 0.0 0.0 +dft:total 1 1 1 0.26 0.27 0.27 0.28 0.28 0.28 0.28 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 9.42D-05s + + + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F T 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F T T F 0.000000 1.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 T T F F F 1.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -28063,12 +48006,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.000 + HCTH407 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -28080,7 +48024,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -28095,7 +48039,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -28104,17 +48048,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH407 (AD Boese, NC Handy, J.Chem.Phys. 114, 5497 (2001) doi:10.1063/1.1347371) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -28123,188 +48062,475 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 18.1 + Time prior to 1st pass: 18.1 - Time after variat. SCF: 128.3 - Time prior to 1st pass: 128.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.5549033179 -5.28D+02 1.04D-02 1.45D-01 128.7 - d= 0,ls=0.0,diis 2 -527.5570048784 -2.10D-03 8.03D-03 7.00D-03 129.0 - d= 0,ls=0.0,diis 3 -527.5574317719 -4.27D-04 3.42D-03 4.51D-03 129.3 - d= 0,ls=0.0,diis 4 -527.5580056980 -5.74D-04 5.23D-05 9.32D-07 129.6 - d= 0,ls=0.0,diis 5 -527.5580058334 -1.35D-07 2.37D-07 2.09D-11 129.9 + d= 0,ls=0.0,diis 1 -527.5549033095 -5.28D+02 5.19D-03 3.63D-02 18.1 + 5.19D-03 3.63D-02 + d= 0,ls=0.0,diis 2 -527.5570048699 -2.10D-03 4.01D-03 1.75D-03 18.2 + 4.01D-03 1.75D-03 + d= 0,ls=0.0,diis 3 -527.5574317715 -4.27D-04 1.71D-03 1.13D-03 18.2 + 1.71D-03 1.13D-03 + d= 0,ls=0.0,diis 4 -527.5580056976 -5.74D-04 2.62D-05 2.33D-07 18.2 + 2.62D-05 2.33D-07 + d= 0,ls=0.0,diis 5 -527.5580058329 -1.35D-07 1.19D-07 5.23D-12 18.3 + 1.19D-07 5.23D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.558005833361 - One electron energy = -728.557552727180 - Coulomb energy = 231.968536584442 - Exchange-Corr. energy = -30.968989690624 + Total DFT energy = -527.558005832939 + One electron energy = -728.557552727073 + Coulomb energy = 231.968536584758 + Exchange-Corr. energy = -30.968989690623 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000108079 - Total iterative time = 1.5s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.141370D+02 - MO Center= 1.5D-18, 4.7D-19, -1.1D-19, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.141370D+02 + MO Center= -7.8D-19, 8.1D-19, 1.3D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996065 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.088920D+01 - MO Center= 1.5D-16, 1.2D-16, -7.1D-17, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.088920D+01 + MO Center= -1.7D-17, -2.6D-17, -1.2D-16, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.046980 1 Ar s 1 -0.312031 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.521418D+00 - MO Center= -1.2D-16, -3.9D-18, -4.5D-18, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.521418D+00 + MO Center= 6.1D-18, 6.6D-17, 4.7D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.985737 1 Ar px - - Vector 4 Occ=2.000000D+00 E=-8.521418D+00 - MO Center= -2.5D-17, 1.1D-17, 5.7D-17, r^2= 5.0D-02 + 6 0.717881 1 Ar py 7 0.682284 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.521418D+00 + MO Center= -1.7D-17, -4.1D-18, 1.9D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.978710 1 Ar pz 6 0.176418 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-8.521418D+00 - MO Center= 5.3D-17, -1.0D-16, 2.3D-17, r^2= 5.0D-02 + 5 0.782453 1 Ar px 7 -0.501920 1 Ar pz + 6 0.358514 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.521418D+00 + MO Center= 4.2D-17, 9.2D-19, 1.8D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.973337 1 Ar py 7 -0.167280 1 Ar pz - - Vector 6 Occ=2.000000D+00 E=-8.944770D-01 - MO Center= 5.2D-17, -1.5D-16, 2.9D-17, r^2= 6.5D-01 + 5 0.607151 1 Ar px 6 -0.590596 1 Ar py + 7 0.524645 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-8.944770D-01 + MO Center= 3.4D-17, 7.8D-17, -5.8D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.646284 1 Ar s 4 0.439499 1 Ar s 2 0.396454 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-3.871285D-01 - MO Center= -1.1D-16, -7.5D-17, -3.9D-18, r^2= 9.2D-01 + + Vector 7 Occ=1.000000D+00 E=-3.871285D-01 + MO Center= -2.0D-16, -1.0D-16, 1.1D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.823210 1 Ar px 11 0.324493 1 Ar px - 5 -0.319993 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-3.871285D-01 - MO Center= 1.6D-16, 1.6D-16, -3.6D-17, r^2= 9.2D-01 + 9 0.562735 1 Ar py 10 0.440120 1 Ar pz + 8 0.409135 1 Ar px 12 0.221819 1 Ar py + 6 -0.218743 1 Ar py 13 0.173486 1 Ar pz + 7 -0.171081 1 Ar pz 11 0.161273 1 Ar px + 5 -0.159036 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-3.871285D-01 + MO Center= -4.3D-17, 8.5D-17, 1.0D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.819609 1 Ar py 12 0.323073 1 Ar py - 6 -0.318594 1 Ar py - - Vector 9 Occ=2.000000D+00 E=-3.871285D-01 - MO Center= -7.4D-17, 1.1D-16, 2.1D-16, r^2= 9.2D-01 + 8 0.619110 1 Ar px 9 -0.532366 1 Ar py + 11 0.244041 1 Ar px 5 -0.240657 1 Ar px + 12 -0.209848 1 Ar py 6 0.206938 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-3.871285D-01 + MO Center= 5.6D-17, -3.1D-17, 1.4D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.819591 1 Ar pz 13 0.323066 1 Ar pz - 7 -0.318587 1 Ar pz - + 10 0.687753 1 Ar pz 8 -0.356483 1 Ar px + 9 -0.278718 1 Ar py 13 0.271098 1 Ar pz + 7 -0.267339 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 3.888070D-01 - MO Center= 1.5D-15, -1.0D-16, -7.7D-17, r^2= 2.5D+00 + MO Center= -7.5D-16, -5.9D-16, -5.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.213741 1 Ar px 8 -1.056383 1 Ar px - 5 0.294572 1 Ar px - + 11 0.798422 1 Ar px 8 -0.694909 1 Ar px + 12 0.650163 1 Ar py 13 0.643168 1 Ar pz + 9 -0.565872 1 Ar py 10 -0.559784 1 Ar pz + 5 0.193775 1 Ar px 6 0.157793 1 Ar py + 7 0.156096 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 3.888070D-01 - MO Center= -1.2D-17, -1.5D-15, -1.7D-16, r^2= 2.5D+00 + MO Center= 1.3D-17, -4.7D-16, 4.9D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.209823 1 Ar py 9 -1.052974 1 Ar py - 6 0.293622 1 Ar py - + 12 0.856357 1 Ar py 13 -0.860517 1 Ar pz + 9 -0.745333 1 Ar py 10 0.748954 1 Ar pz + 6 0.207836 1 Ar py 7 -0.208846 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 3.888070D-01 - MO Center= 4.0D-17, 2.0D-16, -1.6D-15, r^2= 2.5D+00 + MO Center= 3.6D-15, -2.2D-15, -2.2D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.209591 1 Ar pz 10 -1.052771 1 Ar pz - 7 0.293565 1 Ar pz - + 11 0.914527 1 Ar px 8 -0.795962 1 Ar px + 12 -0.563733 1 Ar py 13 -0.565420 1 Ar pz + 9 0.490647 1 Ar py 10 0.492115 1 Ar pz + 5 0.221954 1 Ar px + Vector 13 Occ=0.000000D+00 E= 4.988548D-01 - MO Center= -1.6D-15, 1.4D-15, 1.7D-15, r^2= 1.7D+00 + MO Center= -2.9D-15, 3.2D-15, 2.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.959351 1 Ar s 3 -1.329631 1 Ar s 14 -0.255513 1 Ar dxx 17 -0.255513 1 Ar dyy 19 -0.255513 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.397434D-01 - MO Center= 2.4D-16, -2.6D-16, 2.5D-16, r^2= 5.8D-01 + MO Center= 6.8D-17, 6.7D-17, -1.2D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -1.214550 1 Ar dxz 15 1.192397 1 Ar dxy - 18 0.314391 1 Ar dyz - + 19 0.985338 1 Ar dzz 14 -0.638133 1 Ar dxx + 17 -0.347205 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 8.397434D-01 - MO Center= 6.4D-17, 1.5D-16, 1.4D-16, r^2= 5.8D-01 + MO Center= -2.5D-18, 6.2D-18, -3.8D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.255032 1 Ar dxy 16 1.170618 1 Ar dxz - 18 -0.225122 1 Ar dyz - + 17 0.933116 1 Ar dyy 14 -0.766267 1 Ar dxx + 19 -0.166848 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 8.397434D-01 - MO Center= -3.4D-17, -1.7D-16, 1.3D-16, r^2= 5.8D-01 + MO Center= 1.1D-16, 1.7D-16, 1.6D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.683552 1 Ar dyz 16 0.375451 1 Ar dxz - + 15 1.211336 1 Ar dxy 18 0.875749 1 Ar dyz + 16 0.870642 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 8.397434D-01 - MO Center= -1.1D-16, -1.2D-17, -5.3D-17, r^2= 5.8D-01 + MO Center= 9.3D-17, -8.5D-17, 1.2D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.976866 1 Ar dzz 14 -0.654194 1 Ar dxx - 17 -0.322672 1 Ar dyy - + 16 1.337321 1 Ar dxz 18 -1.077303 1 Ar dyz + 15 -0.172471 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 8.397434D-01 - MO Center= -3.4D-17, 3.9D-17, 4.0D-17, r^2= 5.8D-01 + MO Center= 7.8D-17, 3.0D-16, -1.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.945062 1 Ar dyy 14 -0.754498 1 Ar dxx - 19 -0.190563 1 Ar dzz - + 15 1.224364 1 Ar dxy 18 -1.024924 1 Ar dyz + 16 -0.669437 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.148136D+00 - MO Center= 1.2D-17, -4.4D-17, 1.5D-17, r^2= 6.5D-01 + MO Center= 5.7D-18, 1.0D-17, -7.5D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.828415 1 Ar s 14 -2.025005 1 Ar dxx 17 -2.025005 1 Ar dyy 19 -2.025005 1 Ar dzz 4 0.917075 1 Ar s 2 0.678793 1 Ar s 1 -0.197318 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.141370D+02 + MO Center= -1.4D-18, 7.6D-19, 2.3D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996065 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.088920D+01 + MO Center= -6.3D-17, 4.5D-17, -2.0D-17, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046980 1 Ar s 1 -0.312031 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.521418D+00 + MO Center= -2.8D-18, -1.2D-17, -2.8D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.756731 1 Ar py 5 0.572953 1 Ar px + 7 0.302937 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.521418D+00 + MO Center= 5.2D-18, -9.9D-18, -4.6D-18, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.726145 1 Ar pz 5 -0.651443 1 Ar px + 6 0.202543 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.521418D+00 + MO Center= 5.2D-17, -4.6D-17, 5.8D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.615649 1 Ar py 7 -0.611253 1 Ar pz + 5 -0.489933 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-8.944770D-01 + MO Center= 5.4D-19, -8.6D-17, -9.3D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.646284 1 Ar s 4 0.439499 1 Ar s + 2 0.396454 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-3.871285D-01 + MO Center= -1.6D-16, 1.5D-17, 7.7D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.755812 1 Ar py 8 -0.298990 1 Ar px + 12 0.297926 1 Ar py 6 -0.293795 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.871285D-01 + MO Center= -6.6D-18, -8.7D-17, 8.1D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.753817 1 Ar pz 8 0.330950 1 Ar px + 13 0.297139 1 Ar pz 7 -0.293019 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-3.871285D-01 + MO Center= -3.1D-17, -5.7D-17, -3.9D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.691987 1 Ar px 9 0.326367 1 Ar py + 10 -0.303985 1 Ar pz 11 0.272767 1 Ar px + 5 -0.268985 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 3.888070D-01 + MO Center= -1.9D-15, -8.8D-16, -5.8D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.060409 1 Ar px 8 -0.922931 1 Ar px + 12 0.501680 1 Ar py 9 -0.436639 1 Ar py + 13 0.312577 1 Ar pz 10 -0.272052 1 Ar pz + 5 0.257359 1 Ar px + + Vector 11 Occ=0.000000D+00 E= 3.888070D-01 + MO Center= 1.5D-16, 7.0D-16, -1.6D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.117554 1 Ar pz 10 -0.972667 1 Ar pz + 12 -0.461017 1 Ar py 9 0.401248 1 Ar py + 7 0.271228 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 3.888070D-01 + MO Center= 2.0D-15, -3.6D-15, -1.3D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.004806 1 Ar py 9 -0.874537 1 Ar py + 11 -0.580514 1 Ar px 8 0.505252 1 Ar px + 13 0.356683 1 Ar pz 10 -0.310441 1 Ar pz + 6 0.243864 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 4.988548D-01 + MO Center= -3.5D-16, 3.8D-15, 3.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.959351 1 Ar s 3 -1.329631 1 Ar s + 14 -0.255513 1 Ar dxx 17 -0.255513 1 Ar dyy + 19 -0.255513 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.397434D-01 + MO Center= -3.5D-17, -2.2D-17, -2.0D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.897223 1 Ar dxx 19 -0.823832 1 Ar dzz + + Vector 15 Occ=0.000000D+00 E= 8.397434D-01 + MO Center= -6.7D-17, -1.6D-16, -4.6D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.997137 1 Ar dyy 19 -0.562989 1 Ar dzz + 14 -0.434148 1 Ar dxx + + Vector 16 Occ=0.000000D+00 E= 8.397434D-01 + MO Center= 1.5D-16, -2.5D-17, 3.2D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.424515 1 Ar dxz 15 0.882089 1 Ar dxy + 18 0.438647 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.397434D-01 + MO Center= -8.6D-17, -2.5D-17, 1.7D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.563061 1 Ar dyz 15 -0.737850 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.397434D-01 + MO Center= 1.6D-16, -1.2D-17, 1.1D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.294963 1 Ar dxy 16 -0.982441 1 Ar dxz + 18 0.589612 1 Ar dyz + + Vector 19 Occ=0.000000D+00 E= 4.148136D+00 + MO Center= 4.3D-18, -1.6D-17, -2.5D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.828415 1 Ar s 14 -2.025005 1 Ar dxx + 17 -2.025005 1 Ar dyy 19 -2.025005 1 Ar dzz + 4 0.917075 1 Ar s 2 0.678793 1 Ar s + 1 -0.197318 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.6s wall: 1.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 7 9 10 + overlap 1.000 1.000 0.818 0.807 0.989 1.000 0.690 0.846 0.807 0.932 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 18 17 19 + overlap 0.920 0.881 1.000 0.906 0.906 0.897 0.726 0.832 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.26E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.45E-2 2.50E-2 2.54E-2 2.54E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.22 0.22 0.22 0.22 0.22 0.22 4.40E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 2.70E-2 2.95E-2 3.30E-2 2.77E-2 2.82E-2 2.86E-2 4.76E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 3.30E-2 3.62E-2 3.90E-2 3.53E-2 3.76E-2 3.92E-2 6.54E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.50E-2 1.65E-2 1.80E-2 1.68E-2 1.75E-2 1.85E-2 3.08E-4 0.0 0.0 0.0 +dft:excf 35 47 60 9.60E-2 0.10 0.11 9.63E-2 0.10 0.11 1.75E-3 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.50E-3 3.00E-3 7.31E-4 7.33E-4 7.35E-4 6.68E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.84E-5 4.17E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.68E-4 9.70E-4 9.73E-4 9.73E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 3.38E-3 3.38E-3 3.38E-3 6.76E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.22 0.22 0.22 0.22 0.22 0.22 4.41E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 2.14E-3 2.20E-3 2.23E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 7.75E-3 9.00E-3 9.70E-3 9.73E-3 9.74E-3 9.74E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.25 0.26 0.26 0.26 0.26 0.26 0.26 0.0 0.0 0.0 +dft:total 1 1 1 0.26 0.27 0.27 0.27 0.27 0.27 0.27 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F T 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F T T F 0.000000 1.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 T T F F F 1.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -28322,12 +48548,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.000 + HCTH407+ Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -28339,7 +48566,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -28354,7 +48581,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -28363,17 +48590,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH407P (AD Boese, A Chandra, JML Martin, D Marx, J.Chem.Phys. 119, 5965 (2003) doi:10.1063/1.1599338) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -28382,193 +48604,470 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 18.3 + Time prior to 1st pass: 18.3 - Time after variat. SCF: 130.0 - Time prior to 1st pass: 130.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.5629801413 -5.28D+02 1.04D-02 1.28D-01 130.3 - d= 0,ls=0.0,diis 2 -527.5648633382 -1.88D-03 7.97D-03 6.96D-03 130.6 - d= 0,ls=0.0,diis 3 -527.5652961455 -4.33D-04 3.38D-03 4.42D-03 130.9 - d= 0,ls=0.0,diis 4 -527.5658619009 -5.66D-04 5.06D-05 8.62D-07 131.3 - d= 0,ls=0.0,diis 5 -527.5658620278 -1.27D-07 1.01D-07 4.20D-12 131.6 + d= 0,ls=0.0,diis 1 -527.5629801349 -5.28D+02 5.20D-03 3.19D-02 18.4 + 5.20D-03 3.19D-02 + d= 0,ls=0.0,diis 2 -527.5648633318 -1.88D-03 3.99D-03 1.74D-03 18.4 + 3.99D-03 1.74D-03 + d= 0,ls=0.0,diis 3 -527.5652961450 -4.33D-04 1.69D-03 1.10D-03 18.5 + 1.69D-03 1.10D-03 + d= 0,ls=0.0,diis 4 -527.5658619005 -5.66D-04 2.53D-05 2.15D-07 18.5 + 2.53D-05 2.15D-07 + d= 0,ls=0.0,diis 5 -527.5658620274 -1.27D-07 5.04D-08 1.05D-12 18.6 + 5.04D-08 1.05D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.565862027814 - One electron energy = -728.556995282865 - Coulomb energy = 231.969428119515 - Exchange-Corr. energy = -30.978294864464 + Total DFT energy = -527.565862027391 + One electron energy = -728.556995283956 + Coulomb energy = 231.969428121129 + Exchange-Corr. energy = -30.978294864564 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000108224 - Total iterative time = 1.6s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.141420D+02 - MO Center= -2.5D-18, 4.1D-19, 4.2D-19, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.141420D+02 + MO Center= -1.7D-18, 8.8D-19, -1.5D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996085 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.088981D+01 - MO Center= -2.5D-17, -6.3D-17, 8.8D-17, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.088981D+01 + MO Center= -5.7D-17, 4.0D-18, -4.0D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.047523 1 Ar s 1 -0.312164 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.518535D+00 - MO Center= -3.3D-17, 1.4D-17, -3.1D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.518535D+00 + MO Center= 3.6D-17, -1.8D-17, -1.1D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.881142 1 Ar px 7 0.448765 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-8.518535D+00 - MO Center= 3.5D-18, -2.8D-18, -4.7D-17, r^2= 5.0D-02 + 6 0.633685 1 Ar py 7 -0.545901 1 Ar pz + 5 -0.541693 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.518535D+00 + MO Center= 2.7D-17, -2.0D-17, 3.9D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.684219 1 Ar py 7 0.602359 1 Ar pz - 5 -0.402496 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-8.518535D+00 - MO Center= 3.8D-17, 6.6D-17, -7.0D-17, r^2= 5.0D-02 + 7 0.821461 1 Ar pz 5 -0.478623 1 Ar px + 6 0.298524 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.518535D+00 + MO Center= 4.7D-18, 1.8D-17, 2.9D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.713894 1 Ar py 7 -0.654805 1 Ar pz - 5 0.233625 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-8.939884D-01 - MO Center= 2.7D-17, -1.8D-16, -1.3D-16, r^2= 6.5D-01 + 6 0.708747 1 Ar py 5 0.685919 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-8.939884D-01 + MO Center= -6.0D-17, 2.9D-16, 6.8D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.641540 1 Ar s 4 0.436440 1 Ar s 2 0.394970 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-3.859161D-01 - MO Center= 3.3D-17, 3.2D-17, 5.6D-17, r^2= 9.2D-01 + + Vector 7 Occ=1.000000D+00 E=-3.859161D-01 + MO Center= -2.8D-16, -2.2D-16, 1.9D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.794439 1 Ar px 11 0.313442 1 Ar px - 5 -0.308572 1 Ar px 10 0.214081 1 Ar pz - - Vector 8 Occ=2.000000D+00 E=-3.859161D-01 - MO Center= 4.7D-18, 9.9D-17, 4.5D-17, r^2= 9.2D-01 + 9 0.682927 1 Ar py 8 0.452214 1 Ar px + 12 0.269445 1 Ar py 6 -0.265259 1 Ar py + 11 0.178419 1 Ar px 5 -0.175647 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-3.859161D-01 + MO Center= 1.9D-16, 6.8D-17, 1.1D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.792842 1 Ar pz 13 0.312812 1 Ar pz - 7 -0.307952 1 Ar pz 8 -0.211907 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-3.859161D-01 - MO Center= 2.9D-17, 1.5D-16, -5.2D-17, r^2= 9.2D-01 + 8 0.675938 1 Ar px 9 -0.423503 1 Ar py + 11 0.266688 1 Ar px 5 -0.262544 1 Ar px + 10 0.202988 1 Ar pz 12 -0.167091 1 Ar py + 6 0.164495 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-3.859161D-01 + MO Center= -8.5D-17, 1.1D-16, -6.9D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.820376 1 Ar py 12 0.323675 1 Ar py - 6 -0.318646 1 Ar py - + 10 0.793525 1 Ar pz 13 0.313081 1 Ar pz + 7 -0.308217 1 Ar pz 9 0.178064 1 Ar py + Vector 10 Occ=0.000000D+00 E= 3.882950D-01 - MO Center= 2.1D-15, 8.0D-17, -9.1D-17, r^2= 2.5D+00 + MO Center= 5.6D-16, 4.0D-15, -4.9D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.211139 1 Ar px 8 -1.054325 1 Ar px - 5 0.293783 1 Ar px - + 12 1.188091 1 Ar py 9 -1.034261 1 Ar py + 6 0.288192 1 Ar py 11 0.194678 1 Ar px + 8 -0.169472 1 Ar px 13 -0.155726 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 3.882950D-01 - MO Center= 1.7D-17, 1.5D-16, -5.5D-16, r^2= 2.5D+00 + MO Center= -8.2D-16, 2.2D-16, -1.9D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.174127 1 Ar pz 10 -1.022106 1 Ar pz - 12 -0.299710 1 Ar py 7 0.284805 1 Ar pz - 9 0.260905 1 Ar py - + 11 1.172160 1 Ar px 8 -1.020393 1 Ar px + 5 0.284328 1 Ar px 13 0.274572 1 Ar pz + 10 -0.239021 1 Ar pz 12 -0.156079 1 Ar py + Vector 12 Occ=0.000000D+00 E= 3.882950D-01 - MO Center= 1.2D-16, -4.0D-15, -9.9D-16, r^2= 2.5D+00 + MO Center= -1.0D-16, -1.5D-16, 3.8D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.175045 1 Ar py 9 -1.022905 1 Ar py - 13 0.302382 1 Ar pz 6 0.285028 1 Ar py - 10 -0.263231 1 Ar pz - + 13 1.172207 1 Ar pz 10 -1.020434 1 Ar pz + 7 0.284340 1 Ar pz 11 -0.248698 1 Ar px + 8 0.216498 1 Ar px 12 0.194395 1 Ar py + 9 -0.169225 1 Ar py + Vector 13 Occ=0.000000D+00 E= 5.032972D-01 - MO Center= -2.2D-15, 3.6D-15, 1.7D-15, r^2= 1.7D+00 + MO Center= 3.6D-16, -3.8D-15, 2.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.960879 1 Ar s 3 -1.324244 1 Ar s 14 -0.258064 1 Ar dxx 17 -0.258064 1 Ar dyy 19 -0.258064 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.384252D-01 - MO Center= 3.6D-17, -1.4D-16, -7.2D-17, r^2= 5.8D-01 + MO Center= -1.1D-16, -4.4D-16, -3.3D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.576292 1 Ar dyz 16 -0.532877 1 Ar dxz - 15 0.464577 1 Ar dxy - + 17 0.968498 1 Ar dyy 19 -0.687296 1 Ar dzz + 14 -0.281202 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 8.384252D-01 - MO Center= -8.1D-17, 1.1D-17, 2.2D-18, r^2= 5.8D-01 + MO Center= 5.1D-17, 4.9D-17, 7.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.520211 1 Ar dxy 18 -0.630198 1 Ar dyz - 16 -0.539957 1 Ar dxz - + 16 1.231075 1 Ar dxz 15 0.739802 1 Ar dxy + 18 0.637176 1 Ar dyz 14 0.418072 1 Ar dxx + 19 -0.250271 1 Ar dzz 17 -0.167802 1 Ar dyy + Vector 16 Occ=0.000000D+00 E= 8.384252D-01 - MO Center= -3.8D-17, 2.4D-17, 1.3D-16, r^2= 5.8D-01 + MO Center= 2.2D-17, -1.1D-17, 7.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.552458 1 Ar dxz 15 0.686810 1 Ar dxy - 18 0.328719 1 Ar dyz - + 14 0.863723 1 Ar dxx 19 -0.681625 1 Ar dzz + 16 -0.553318 1 Ar dxz 15 -0.337484 1 Ar dxy + 18 -0.303911 1 Ar dyz 17 -0.182098 1 Ar dyy + Vector 17 Occ=0.000000D+00 E= 8.384252D-01 - MO Center= -2.3D-17, 9.6D-18, 2.9D-17, r^2= 5.8D-01 + MO Center= 7.3D-17, -2.9D-17, -8.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.969231 1 Ar dyy 14 -0.692523 1 Ar dxx - 19 -0.276708 1 Ar dzz - + 16 -1.081011 1 Ar dxz 15 1.068302 1 Ar dxy + 18 0.830049 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 8.384252D-01 - MO Center= -7.0D-18, 2.5D-17, 9.7D-17, r^2= 5.8D-01 + MO Center= 6.8D-18, 9.7D-17, -2.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.958976 1 Ar dzz 14 -0.716178 1 Ar dxx - 17 -0.242798 1 Ar dyy - + 18 1.345576 1 Ar dyz 15 -1.089156 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.156514D+00 - MO Center= 5.6D-17, -5.7D-17, -8.1D-17, r^2= 6.5D-01 + MO Center= 6.0D-17, 3.9D-17, -9.8D-19, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.831062 1 Ar s 14 -2.024653 1 Ar dxx 17 -2.024653 1 Ar dyy 19 -2.024653 1 Ar dzz 4 0.915267 1 Ar s 2 0.678821 1 Ar s 1 -0.197387 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.141420D+02 + MO Center= -2.4D-19, -1.9D-19, -3.4D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996085 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.088981D+01 + MO Center= -5.1D-17, 5.0D-17, 7.2D-17, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047523 1 Ar s 1 -0.312164 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.518535D+00 + MO Center= 9.3D-18, 7.1D-18, -6.1D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.918720 1 Ar pz 6 -0.385883 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.518535D+00 + MO Center= 7.1D-17, 5.1D-18, 1.4D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995154 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.518535D+00 + MO Center= 1.3D-19, -4.6D-17, -3.6D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.917658 1 Ar py 7 0.385069 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-8.939884D-01 + MO Center= -9.2D-17, 4.1D-16, 4.1D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.641540 1 Ar s 4 0.436440 1 Ar s + 2 0.394970 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-3.859161D-01 + MO Center= 6.6D-17, 6.6D-17, -1.3D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.696559 1 Ar px 9 -0.427500 1 Ar py + 11 0.274824 1 Ar px 5 -0.270554 1 Ar px + 12 -0.168668 1 Ar py 6 0.166047 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.859161D-01 + MO Center= 3.6D-17, -2.7D-16, -3.4D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.687456 1 Ar py 8 0.437918 1 Ar px + 12 0.271232 1 Ar py 6 -0.267018 1 Ar py + 11 0.172778 1 Ar px 5 -0.170094 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-3.859161D-01 + MO Center= -4.9D-17, 9.6D-17, -9.5D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.809239 1 Ar pz 13 0.319281 1 Ar pz + 7 -0.314321 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 3.882950D-01 + MO Center= 1.4D-15, 2.9D-15, -1.8D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.095379 1 Ar py 9 -0.953554 1 Ar py + 11 0.521781 1 Ar px 8 -0.454223 1 Ar px + 6 0.265704 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 3.882950D-01 + MO Center= 1.2D-15, -5.2D-16, 3.3D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.058608 1 Ar px 8 -0.921544 1 Ar px + 12 -0.492110 1 Ar py 9 0.428393 1 Ar py + 13 0.332995 1 Ar pz 10 -0.289880 1 Ar pz + 5 0.256784 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 3.882950D-01 + MO Center= -4.1D-16, 2.6D-16, 1.7D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.166716 1 Ar pz 10 -1.015654 1 Ar pz + 7 0.283007 1 Ar pz 11 -0.284258 1 Ar px + 8 0.247453 1 Ar px 12 0.177994 1 Ar py + 9 -0.154948 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.032972D-01 + MO Center= -2.2D-15, -2.1D-15, -1.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.960879 1 Ar s 3 -1.324244 1 Ar s + 14 -0.258064 1 Ar dxx 17 -0.258064 1 Ar dyy + 19 -0.258064 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.384252D-01 + MO Center= 4.7D-17, 3.2D-17, -3.0D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.998496 1 Ar dzz 17 -0.526843 1 Ar dyy + 14 -0.471653 1 Ar dxx + + Vector 15 Occ=0.000000D+00 E= 8.384252D-01 + MO Center= -3.0D-17, -3.6D-16, 2.3D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.878521 1 Ar dxx 17 -0.844244 1 Ar dyy + + Vector 16 Occ=0.000000D+00 E= 8.384252D-01 + MO Center= 1.1D-16, 9.7D-17, 9.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.285759 1 Ar dxz 18 1.157173 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.384252D-01 + MO Center= 9.7D-17, -7.7D-17, -8.6D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.223138 1 Ar dyz 16 1.127252 1 Ar dxz + 15 -0.475245 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.384252D-01 + MO Center= 7.4D-17, -6.7D-17, -1.2D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.659342 1 Ar dxy 18 -0.385111 1 Ar dyz + 16 0.274033 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.156514D+00 + MO Center= 2.3D-17, 1.5D-17, 1.1D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.831062 1 Ar s 14 -2.024653 1 Ar dxx + 17 -2.024653 1 Ar dyy 19 -2.024653 1 Ar dzz + 4 0.915267 1 Ar s 2 0.678821 1 Ar s + 1 -0.197387 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.7s wall: 1.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 3 4 6 8 7 9 10 + overlap 1.000 1.000 0.748 0.647 0.723 1.000 0.972 0.933 0.905 0.956 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 16 14 17 18 19 + overlap 0.956 0.999 1.000 0.709 0.781 0.664 0.913 0.780 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.25E-4 2.27E-4 4.53E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.40E-2 2.50E-2 2.55E-2 2.55E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.21 0.22 0.22 0.22 0.22 0.22 4.40E-2 0.0 0.0 0.0 +dft:xcrho 30 47 60 2.00E-2 2.85E-2 3.30E-2 2.76E-2 2.82E-2 2.87E-2 4.78E-4 0.0 0.0 0.0 +dft:tabcd 30 47 60 3.50E-2 3.67E-2 3.90E-2 3.54E-2 3.77E-2 3.92E-2 6.54E-4 0.0 0.0 0.0 +dft:ebf 30 47 60 1.10E-2 1.62E-2 2.20E-2 1.68E-2 1.74E-2 1.85E-2 3.08E-4 0.0 0.0 0.0 +dft:excf 30 47 60 9.30E-2 9.80E-2 0.11 9.62E-2 0.10 0.10 1.75E-3 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 7.15E-4 7.16E-4 7.18E-4 6.53E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.86E-5 4.17E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.75E-3 3.00E-3 9.88E-4 9.88E-4 9.90E-4 9.90E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 3.37E-3 3.37E-3 3.37E-3 6.74E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.21 0.22 0.22 0.22 0.22 0.22 4.41E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 2.14E-3 2.21E-3 2.24E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 7.25E-3 1.00E-2 9.62E-3 9.66E-3 9.67E-3 9.67E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.25 0.26 0.26 0.26 0.26 0.26 0.26 0.0 0.0 0.0 +dft:total 1 1 1 0.25 0.26 0.27 0.27 0.27 0.27 0.27 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F T 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F T T F 0.000000 1.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 T T F F F 1.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -28586,12 +49085,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.000 + HCTHP1/4 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -28603,7 +49103,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -28618,7 +49118,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -28627,17 +49127,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTHP14 (G Menconi, PJ Wilson, DJ Tozer, J.Chem.Phys. 114, 3958 (2001) doi:10.1063/1.1342776) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -28646,190 +49141,472 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 18.6 + Time prior to 1st pass: 18.6 - Time after variat. SCF: 131.7 - Time prior to 1st pass: 131.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.3701831344 -5.27D+02 9.17D-03 2.40D-01 132.0 - d= 0,ls=0.0,diis 2 -527.3735687759 -3.39D-03 6.21D-03 3.86D-03 132.3 - d= 0,ls=0.0,diis 3 -527.3737538525 -1.85D-04 2.78D-03 3.01D-03 132.6 - d= 0,ls=0.0,diis 4 -527.3741363559 -3.83D-04 4.99D-05 8.56D-07 132.9 - d= 0,ls=0.0,diis 5 -527.3741364804 -1.24D-07 2.03D-07 1.55D-11 133.2 + d= 0,ls=0.0,diis 1 -527.3701831189 -5.27D+02 4.59D-03 5.99D-02 18.6 + 4.59D-03 5.99D-02 + d= 0,ls=0.0,diis 2 -527.3735687605 -3.39D-03 3.10D-03 9.65D-04 18.7 + 3.10D-03 9.65D-04 + d= 0,ls=0.0,diis 3 -527.3737538522 -1.85D-04 1.39D-03 7.53D-04 18.7 + 1.39D-03 7.53D-04 + d= 0,ls=0.0,diis 4 -527.3741363555 -3.83D-04 2.49D-05 2.14D-07 18.8 + 2.49D-05 2.14D-07 + d= 0,ls=0.0,diis 5 -527.3741364800 -1.24D-07 1.01D-07 3.88D-12 18.8 + 1.01D-07 3.88D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.374136480376 - One electron energy = -728.375911050173 - Coulomb energy = 231.766710698285 - Exchange-Corr. energy = -30.764936128487 + Total DFT energy = -527.374136479951 + One electron energy = -728.375911044275 + Coulomb energy = 231.766710692335 + Exchange-Corr. energy = -30.764936128012 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000109935 - Total iterative time = 1.5s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.139913D+02 - MO Center= -1.2D-18, -1.4D-18, -2.9D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.139913D+02 + MO Center= 1.8D-19, 1.9D-18, -4.3D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.995946 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.087063D+01 - MO Center= -3.2D-17, 5.7D-17, -4.4D-17, r^2= 5.8D-02 + + Vector 2 Occ=1.000000D+00 E=-1.087063D+01 + MO Center= -1.5D-17, -4.0D-17, 1.6D-16, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.044951 1 Ar s 1 -0.311628 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.503167D+00 - MO Center= -1.7D-17, -3.1D-17, -2.7D-18, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.503167D+00 + MO Center= 6.2D-17, 5.0D-17, -5.2D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.727486 1 Ar px 6 0.665155 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-8.503167D+00 - MO Center= 5.5D-18, -4.3D-18, 3.3D-17, r^2= 5.0D-02 + 5 0.624736 1 Ar px 7 -0.610795 1 Ar pz + 6 0.476971 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.503167D+00 + MO Center= -5.1D-17, 6.2D-18, -3.0D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.969281 1 Ar pz 6 -0.225594 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-8.503167D+00 - MO Center= -1.3D-18, -1.5D-17, -2.2D-17, r^2= 5.0D-02 + 5 0.738194 1 Ar px 7 0.655508 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.503167D+00 + MO Center= 3.3D-18, -3.9D-17, 1.4D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.705368 1 Ar py 5 0.679090 1 Ar px - 7 -0.179335 1 Ar pz - - Vector 6 Occ=2.000000D+00 E=-9.137785D-01 - MO Center= 4.5D-16, 6.0D-17, 8.1D-17, r^2= 6.5D-01 + 6 0.864361 1 Ar py 7 0.433712 1 Ar pz + 5 -0.235885 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-9.137785D-01 + MO Center= 3.3D-17, 2.8D-16, -3.5D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.648302 1 Ar s 4 0.445430 1 Ar s 2 0.399164 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.078455D-01 - MO Center= -4.1D-18, 9.1D-17, 5.8D-17, r^2= 9.2D-01 + + Vector 7 Occ=1.000000D+00 E=-4.078455D-01 + MO Center= -8.7D-17, -3.0D-17, -1.3D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.818184 1 Ar py 12 0.326224 1 Ar py - 6 -0.319926 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-4.078455D-01 - MO Center= 6.4D-18, 7.0D-17, -5.5D-17, r^2= 9.2D-01 + 8 0.772270 1 Ar px 11 0.307917 1 Ar px + 5 -0.301973 1 Ar px 9 0.271230 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-4.078455D-01 + MO Center= -2.6D-18, 6.2D-17, 1.4D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.665956 1 Ar px 10 0.479458 1 Ar pz - 11 0.265528 1 Ar px 5 -0.260402 1 Ar px - 13 0.191168 1 Ar pz 7 -0.187477 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-4.078455D-01 - MO Center= -1.4D-16, -2.6D-17, 1.3D-16, r^2= 9.2D-01 + 10 0.753345 1 Ar pz 13 0.300372 1 Ar pz + 7 -0.294573 1 Ar pz 9 0.284014 1 Ar py + 8 -0.159943 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-4.078455D-01 + MO Center= 9.5D-17, -3.1D-16, -1.8D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.663303 1 Ar pz 8 -0.479430 1 Ar px - 13 0.264470 1 Ar pz 7 -0.259364 1 Ar pz - 11 -0.191157 1 Ar px 5 0.187466 1 Ar px - + 9 0.720795 1 Ar py 10 -0.320059 1 Ar pz + 12 0.287393 1 Ar py 6 -0.281845 1 Ar py + 8 -0.227578 1 Ar px + Vector 10 Occ=0.000000D+00 E= 3.702062D-01 - MO Center= 4.8D-17, -4.4D-15, -2.5D-16, r^2= 2.5D+00 + MO Center= -2.5D-16, 8.8D-18, -1.0D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.211601 1 Ar py 9 -1.057023 1 Ar py - 6 0.296282 1 Ar py - + 11 1.138780 1 Ar px 8 -0.993492 1 Ar px + 13 0.401527 1 Ar pz 10 -0.350299 1 Ar pz + 5 0.278474 1 Ar px + Vector 11 Occ=0.000000D+00 E= 3.702062D-01 - MO Center= 9.3D-17, 9.3D-17, -1.2D-15, r^2= 2.5D+00 + MO Center= -3.3D-18, 6.8D-17, -9.6D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.208749 1 Ar pz 10 -1.054535 1 Ar pz - 7 0.295584 1 Ar pz - + 12 1.073066 1 Ar py 9 -0.936163 1 Ar py + 13 -0.489709 1 Ar pz 10 0.427231 1 Ar pz + 11 0.284190 1 Ar px 6 0.262405 1 Ar py + 8 -0.247933 1 Ar px + Vector 12 Occ=0.000000D+00 E= 3.702062D-01 - MO Center= 9.2D-16, 7.2D-17, 4.9D-17, r^2= 2.5D+00 + MO Center= -2.1D-16, 3.6D-16, 7.2D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.210267 1 Ar px 8 -1.055859 1 Ar px - 5 0.295955 1 Ar px - + 13 1.034897 1 Ar pz 10 -0.902863 1 Ar pz + 12 0.553689 1 Ar py 9 -0.483048 1 Ar py + 11 -0.307354 1 Ar px 8 0.268141 1 Ar px + 7 0.253071 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 4.696909D-01 - MO Center= -1.1D-15, 4.3D-15, 1.4D-15, r^2= 1.7D+00 + MO Center= 4.0D-16, -5.7D-16, -4.8D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.958229 1 Ar s 3 -1.331442 1 Ar s 14 -0.255392 1 Ar dxx 17 -0.255392 1 Ar dyy 19 -0.255392 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.198046D-01 - MO Center= 1.2D-18, -1.1D-16, 7.8D-17, r^2= 5.8D-01 + MO Center= 6.8D-18, 1.5D-16, 1.2D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.880125 1 Ar dyy 19 -0.823011 1 Ar dzz - 18 -0.249430 1 Ar dyz - + 17 0.894890 1 Ar dyy 19 -0.833726 1 Ar dzz + Vector 15 Occ=0.000000D+00 E= 8.198046D-01 - MO Center= -4.7D-17, 9.9D-17, -1.7D-16, r^2= 5.8D-01 + MO Center= -1.2D-16, -8.7D-17, 2.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.502649 1 Ar dxz 15 -0.836738 1 Ar dxy - + 14 0.978160 1 Ar dxx 19 -0.540661 1 Ar dzz + 17 -0.437499 1 Ar dyy 15 -0.313936 1 Ar dxy + Vector 16 Occ=0.000000D+00 E= 8.198046D-01 - MO Center= 1.6D-16, 4.1D-17, 1.0D-17, r^2= 5.8D-01 + MO Center= 1.2D-16, -1.7D-16, 4.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.502746 1 Ar dxy 16 0.843718 1 Ar dxz - 18 -0.153088 1 Ar dyz - + 15 1.661281 1 Ar dxy 18 0.314094 1 Ar dyz + 14 0.192533 1 Ar dxx 16 -0.173158 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 8.198046D-01 - MO Center= -2.7D-17, -1.5D-16, -1.2D-16, r^2= 5.8D-01 + MO Center= 8.3D-18, -1.0D-17, -4.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.700534 1 Ar dyz 17 0.164900 1 Ar dyy - + 18 1.699339 1 Ar dyz 15 -0.330621 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 8.198046D-01 - MO Center= -4.2D-16, -9.0D-17, 9.5D-18, r^2= 5.8D-01 + MO Center= 6.8D-17, 2.4D-18, -6.1D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.991283 1 Ar dxx 19 -0.549804 1 Ar dzz - 17 -0.441479 1 Ar dyy - + 16 1.718301 1 Ar dxz 15 0.179554 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.117715D+00 - MO Center= 1.1D-16, -8.0D-17, -3.6D-17, r^2= 6.5D-01 + MO Center= -1.1D-17, -1.6D-17, -6.5D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.827491 1 Ar s 14 -2.025058 1 Ar dxx 17 -2.025058 1 Ar dyy 19 -2.025058 1 Ar dzz 4 0.916611 1 Ar s 2 0.680318 1 Ar s 1 -0.197921 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.139913D+02 + MO Center= 1.5D-18, -1.3D-18, -3.4D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995946 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.087063D+01 + MO Center= 7.6D-17, 1.8D-17, 9.4D-17, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044951 1 Ar s 1 -0.311628 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.503167D+00 + MO Center= -1.4D-17, 2.0D-18, -4.7D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.764521 1 Ar py 7 -0.629904 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.503167D+00 + MO Center= -6.7D-18, -3.0D-17, -4.8D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.650407 1 Ar pz 6 0.595116 1 Ar py + 5 0.462250 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.503167D+00 + MO Center= -4.0D-17, -1.1D-17, 3.6D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.876125 1 Ar px 7 -0.413594 1 Ar pz + 6 -0.228502 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-9.137785D-01 + MO Center= -5.8D-17, 2.7D-16, -3.4D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.648302 1 Ar s 4 0.445430 1 Ar s + 2 0.399164 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.078455D-01 + MO Center= 1.1D-16, -8.6D-18, 5.0D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.610765 1 Ar px 9 -0.545560 1 Ar py + 11 0.243523 1 Ar px 5 -0.238821 1 Ar px + 12 -0.217524 1 Ar py 6 0.213325 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-4.078455D-01 + MO Center= -5.1D-17, 8.9D-17, -1.4D-18, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.605211 1 Ar py 8 0.524066 1 Ar px + 12 0.241308 1 Ar py 6 -0.236649 1 Ar py + 11 0.208954 1 Ar px 5 -0.204920 1 Ar px + 10 0.181242 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-4.078455D-01 + MO Center= -8.3D-17, 8.9D-18, 3.9D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.798638 1 Ar pz 13 0.318431 1 Ar pz + 7 -0.312283 1 Ar pz 8 -0.161539 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 3.702062D-01 + MO Center= -5.4D-18, -7.9D-17, 1.9D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.819871 1 Ar py 9 -0.715270 1 Ar py + 11 -0.710211 1 Ar px 8 0.619601 1 Ar px + 13 -0.543564 1 Ar pz 10 0.474215 1 Ar pz + 6 0.200489 1 Ar py 5 -0.173673 1 Ar px + + Vector 11 Occ=0.000000D+00 E= 3.702062D-01 + MO Center= -8.4D-16, -2.8D-16, 6.7D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.938856 1 Ar px 8 -0.819075 1 Ar px + 13 -0.676375 1 Ar pz 10 0.590081 1 Ar pz + 12 0.364853 1 Ar py 9 -0.318304 1 Ar py + 5 0.229585 1 Ar px 7 -0.165399 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 3.702062D-01 + MO Center= 2.9D-16, 8.1D-16, 8.3D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.848001 1 Ar pz 12 0.816544 1 Ar py + 10 -0.739811 1 Ar pz 9 -0.712368 1 Ar py + 11 0.293600 1 Ar px 8 -0.256142 1 Ar px + 7 0.207368 1 Ar pz 6 0.199675 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 4.696909D-01 + MO Center= 3.9D-16, -2.2D-16, -1.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.958229 1 Ar s 3 -1.331442 1 Ar s + 14 -0.255392 1 Ar dxx 17 -0.255392 1 Ar dyy + 19 -0.255392 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.198046D-01 + MO Center= 2.0D-17, -1.3D-16, 7.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.938916 1 Ar dyy 19 -0.760645 1 Ar dzz + 14 -0.178271 1 Ar dxx + + Vector 15 Occ=0.000000D+00 E= 8.198046D-01 + MO Center= 9.2D-18, 1.3D-17, -5.6D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.452377 1 Ar dxz 14 0.481170 1 Ar dxx + 19 -0.369841 1 Ar dzz 15 0.342423 1 Ar dxy + + Vector 16 Occ=0.000000D+00 E= 8.198046D-01 + MO Center= -1.7D-16, 6.5D-17, 1.6D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.859763 1 Ar dxz 14 0.849505 1 Ar dxx + 19 -0.529020 1 Ar dzz 17 -0.320485 1 Ar dyy + 18 0.174733 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.198046D-01 + MO Center= 3.9D-17, -6.5D-17, 1.9D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.675533 1 Ar dyz 15 0.373183 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.198046D-01 + MO Center= 1.9D-16, -5.6D-17, -3.6D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.649747 1 Ar dxy 18 -0.386061 1 Ar dyz + 16 -0.358091 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.117715D+00 + MO Center= -6.5D-17, 5.1D-18, -8.2D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.827491 1 Ar s 14 -2.025058 1 Ar dxx + 17 -2.025058 1 Ar dyy 19 -2.025058 1 Ar dzz + 4 0.916611 1 Ar s 2 0.680318 1 Ar s + 1 -0.197921 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.6s wall: 1.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 4 6 8 9 7 10 + overlap 1.000 1.000 0.697 0.698 0.694 1.000 0.861 0.889 0.816 0.764 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 16 18 17 15 19 + overlap 0.672 0.842 1.000 0.989 0.815 0.894 0.908 0.830 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.32E-4 2.34E-4 2.36E-4 4.72E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.52E-2 2.60E-2 2.54E-2 2.54E-2 2.54E-2 2.54E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.21 0.22 0.22 0.22 0.22 0.22 4.41E-2 0.0 0.0 0.0 +dft:xcrho 35 47 55 2.60E-2 2.85E-2 3.10E-2 2.66E-2 2.83E-2 3.03E-2 5.52E-4 0.0 0.0 0.0 +dft:tabcd 35 47 55 3.60E-2 3.85E-2 4.20E-2 3.65E-2 3.80E-2 3.97E-2 7.21E-4 0.0 0.0 0.0 +dft:ebf 35 47 55 1.90E-2 2.05E-2 2.20E-2 1.70E-2 1.75E-2 1.81E-2 3.30E-4 0.0 0.0 0.0 +dft:excf 35 47 55 9.40E-2 9.77E-2 0.10 9.60E-2 0.10 0.10 1.90E-3 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 7.24E-4 7.24E-4 7.25E-4 6.59E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.84E-5 4.07E-5 4.43E-5 8.87E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 9.90E-4 9.92E-4 9.92E-4 9.92E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 3.40E-3 3.40E-3 3.40E-3 6.80E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.22 0.22 0.22 0.22 0.22 0.22 4.42E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 2.13E-3 2.20E-3 2.22E-3 2.92E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 7.75E-3 1.00E-2 9.66E-3 9.69E-3 9.70E-3 9.70E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.25 0.26 0.26 0.26 0.26 0.26 0.26 0.0 0.0 0.0 +dft:total 1 1 1 0.26 0.27 0.27 0.27 0.27 0.27 0.27 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F T T F 0.000000 1.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 T T F F F 1.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -28847,12 +49624,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PKZB metaGGA Exchange Functional 1.000 + PKZB99 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -28864,7 +49641,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -28879,7 +49656,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -28888,17 +49665,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PKZB (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -28907,194 +49679,482 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 18.9 + Time prior to 1st pass: 18.9 - Time after variat. SCF: 133.3 - Time prior to 1st pass: 133.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.9202821966 -5.27D+02 6.41D-03 1.27D-01 133.6 - d= 0,ls=0.0,diis 2 -526.9224286076 -2.15D-03 1.76D-03 4.94D-04 133.9 - d= 0,ls=0.0,diis 3 -526.9224561115 -2.75D-05 7.80D-04 2.24D-04 134.2 - d= 0,ls=0.0,diis 4 -526.9224850026 -2.89D-05 4.99D-06 3.30D-08 134.4 - d= 0,ls=0.0,diis 5 -526.9224850036 -1.04D-09 7.71D-08 2.16D-12 134.7 + d= 0,ls=0.0,diis 1 -526.9202821842 -5.27D+02 3.20D-03 3.17D-02 18.9 + 3.20D-03 3.17D-02 + d= 0,ls=0.0,diis 2 -526.9224285953 -2.15D-03 8.80D-04 1.23D-04 18.9 + 8.80D-04 1.23D-04 + d= 0,ls=0.0,diis 3 -526.9224561111 -2.75D-05 3.90D-04 5.60D-05 19.0 + 3.90D-04 5.60D-05 + d= 0,ls=0.0,diis 4 -526.9224850022 -2.89D-05 2.50D-06 8.24D-09 19.0 + 2.50D-06 8.24D-09 + d= 0,ls=0.0,diis 5 -526.9224850032 -1.04D-09 3.86D-08 5.40D-13 19.1 + 3.86D-08 5.40D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -526.922485003612 - One electron energy = -728.110935796578 - Coulomb energy = 231.484981661363 - Exchange-Corr. energy = -30.296530868397 + Total DFT energy = -526.922485003191 + One electron energy = -728.110935792941 + Coulomb energy = 231.484981657871 + Exchange-Corr. energy = -30.296530868120 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000113635 - Total iterative time = 1.4s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.141469D+02 - MO Center= -3.6D-18, -1.4D-18, 2.7D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.141469D+02 + MO Center= -8.5D-19, 4.6D-18, -1.2D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996243 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.084108D+01 - MO Center= -3.2D-17, -2.1D-17, -6.6D-17, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.084108D+01 + MO Center= 2.8D-16, -2.6D-16, -3.5D-16, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.046845 1 Ar s 1 -0.311626 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.427977D+00 - MO Center= -2.6D-17, 2.0D-17, 2.6D-18, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.427977D+00 + MO Center= -4.3D-17, -1.1D-16, 2.2D-16, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.922878 1 Ar px 7 -0.372901 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-8.427977D+00 - MO Center= 3.3D-17, -8.1D-18, -1.6D-17, r^2= 5.0D-02 + 7 0.857641 1 Ar pz 6 -0.468104 1 Ar py + 5 -0.190148 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.427977D+00 + MO Center= -9.2D-17, 1.4D-17, -3.0D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.994875 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-8.427977D+00 - MO Center= -1.6D-18, 2.5D-17, 6.3D-17, r^2= 5.0D-02 + 5 0.944825 1 Ar px 7 0.282902 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.427977D+00 + MO Center= -1.4D-16, 4.6D-16, 1.8D-16, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.922548 1 Ar pz 5 0.372490 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-8.855162D-01 - MO Center= 1.5D-16, 1.1D-16, 1.4D-17, r^2= 6.5D-01 + 6 0.868105 1 Ar py 7 0.418621 1 Ar pz + 5 -0.248947 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-8.855162D-01 + MO Center= -1.4D-15, 1.8D-15, -2.8D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.626876 1 Ar s 4 0.451283 1 Ar s 2 0.394918 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-3.736810D-01 - MO Center= -6.1D-17, 7.9D-17, 3.1D-18, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-3.736810D-01 + MO Center= -2.6D-16, 1.6D-16, -1.4D-15, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.791895 1 Ar px 11 0.322897 1 Ar px - 5 -0.310254 1 Ar px 10 0.167543 1 Ar pz - - Vector 8 Occ=2.000000D+00 E=-3.736810D-01 - MO Center= -2.7D-17, -8.7D-17, -9.1D-17, r^2= 9.3D-01 + 10 0.714015 1 Ar pz 9 0.393641 1 Ar py + 13 0.291141 1 Ar pz 7 -0.279742 1 Ar pz + 12 0.160508 1 Ar py 6 -0.154224 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.736810D-01 + MO Center= 1.7D-16, -1.9D-16, 1.0D-15, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.783814 1 Ar py 12 0.319602 1 Ar py - 6 -0.307088 1 Ar py 10 0.178435 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-3.736810D-01 - MO Center= 5.2D-18, 1.2D-16, -1.4D-16, r^2= 9.3D-01 + 9 0.584365 1 Ar py 8 0.454033 1 Ar px + 10 -0.343976 1 Ar pz 12 0.238276 1 Ar py + 6 -0.228947 1 Ar py 11 0.185133 1 Ar px + 5 -0.177884 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-3.736810D-01 + MO Center= 1.1D-15, 4.2D-16, -5.4D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.778484 1 Ar pz 13 0.317429 1 Ar pz - 7 -0.305000 1 Ar pz 9 -0.202000 1 Ar py - + 8 0.677218 1 Ar px 9 -0.411718 1 Ar py + 11 0.276137 1 Ar px 5 -0.265326 1 Ar px + 10 0.194449 1 Ar pz 12 -0.167879 1 Ar py + 6 0.161306 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.281800D-01 - MO Center= -6.1D-16, 1.1D-15, 2.4D-15, r^2= 2.5D+00 + MO Center= -5.5D-15, -5.8D-15, 2.7D-14, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.083364 1 Ar pz 10 -0.949606 1 Ar pz - 12 0.491024 1 Ar py 9 -0.430400 1 Ar py - 7 0.266509 1 Ar pz 11 -0.231645 1 Ar px - 8 0.203045 1 Ar px - + 13 1.167364 1 Ar pz 10 -1.023235 1 Ar pz + 7 0.287173 1 Ar pz 11 -0.229408 1 Ar px + 12 -0.230380 1 Ar py 8 0.201084 1 Ar px + 9 0.201936 1 Ar py + Vector 11 Occ=0.000000D+00 E= 4.281800D-01 - MO Center= 9.6D-16, -6.5D-16, 6.1D-16, r^2= 2.5D+00 + MO Center= 8.2D-15, 9.3D-16, 2.1D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.907262 1 Ar px 8 -0.795247 1 Ar px - 12 -0.640813 1 Ar py 9 0.561695 1 Ar py - 13 0.484433 1 Ar pz 10 -0.424622 1 Ar pz - 5 0.223188 1 Ar px 6 -0.157641 1 Ar py - + 11 1.180243 1 Ar px 8 -1.034524 1 Ar px + 5 0.290341 1 Ar px 13 0.253044 1 Ar pz + 10 -0.221801 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 4.281800D-01 - MO Center= 4.6D-16, 5.7D-16, -2.8D-16, r^2= 2.5D+00 + MO Center= 2.9D-15, -2.3D-14, -4.0D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.903712 1 Ar py 9 -0.792135 1 Ar py - 11 0.769193 1 Ar px 8 -0.674224 1 Ar px - 13 -0.245130 1 Ar pz 6 0.222314 1 Ar py - 10 0.214865 1 Ar pz 5 0.189222 1 Ar px - + 12 1.184876 1 Ar py 9 -1.038585 1 Ar py + 6 0.291481 1 Ar py 13 0.204137 1 Ar pz + 10 -0.178933 1 Ar pz 11 -0.151128 1 Ar px + Vector 13 Occ=0.000000D+00 E= 5.269273D-01 - MO Center= -1.2D-15, -9.5D-16, -2.7D-15, r^2= 1.7D+00 + MO Center= -5.7D-15, 2.5D-14, -2.4D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.955039 1 Ar s 3 -1.338796 1 Ar s 14 -0.253186 1 Ar dxx 17 -0.253186 1 Ar dyy 19 -0.253186 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.616267D-01 - MO Center= -8.3D-17, 3.8D-17, -7.1D-18, r^2= 5.8D-01 + MO Center= -5.5D-17, -2.9D-16, 1.8D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.574487 1 Ar dxz 18 -0.713315 1 Ar dyz - + 19 -0.850170 1 Ar dzz 17 0.811245 1 Ar dyy + 18 0.458374 1 Ar dyz 16 0.157971 1 Ar dxz + Vector 15 Occ=0.000000D+00 E= 8.616267D-01 - MO Center= 2.1D-16, -1.2D-16, -4.4D-17, r^2= 5.8D-01 + MO Center= -5.9D-16, 7.5D-16, 2.2D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.703594 1 Ar dxy 16 -0.158317 1 Ar dxz - 18 -0.150220 1 Ar dyz - + 14 0.996463 1 Ar dxx 17 -0.541365 1 Ar dyy + 19 -0.455098 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 8.616267D-01 - MO Center= -1.8D-18, 1.8D-16, -7.9D-18, r^2= 5.8D-01 + MO Center= 1.1D-15, 1.3D-15, -9.7D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.897059 1 Ar dyy 19 -0.827474 1 Ar dzz - + 18 1.184846 1 Ar dyz 16 1.171459 1 Ar dxz + 19 0.235897 1 Ar dzz 17 -0.198764 1 Ar dyy + 15 -0.175379 1 Ar dxy + Vector 17 Occ=0.000000D+00 E= 8.616267D-01 - MO Center= 9.5D-17, -4.4D-17, -7.3D-17, r^2= 5.8D-01 + MO Center= -2.6D-16, -9.5D-16, -3.8D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.983250 1 Ar dxx 19 -0.544703 1 Ar dzz - 17 -0.438547 1 Ar dyy 15 -0.233780 1 Ar dxy - 18 -0.166611 1 Ar dyz - + 15 1.584564 1 Ar dxy 16 0.599314 1 Ar dxz + 18 -0.343256 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 8.616267D-01 - MO Center= -1.6D-17, -7.7D-17, 1.2D-16, r^2= 5.8D-01 + MO Center= 6.2D-16, -7.9D-16, 7.9D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.561303 1 Ar dyz 16 0.697829 1 Ar dxz - 15 0.175054 1 Ar dxy - + 18 -1.124121 1 Ar dyz 16 1.114975 1 Ar dxz + 15 -0.670458 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.213698D+00 - MO Center= 6.0D-17, 4.8D-17, 5.5D-17, r^2= 6.5D-01 + MO Center= -9.5D-17, 1.7D-16, -1.4D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.828455 1 Ar s 14 -2.025279 1 Ar dxx 17 -2.025279 1 Ar dyy 19 -2.025279 1 Ar dzz 4 0.920549 1 Ar s 2 0.679894 1 Ar s 1 -0.197275 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.141469D+02 + MO Center= 3.2D-18, -2.0D-18, -3.2D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996243 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.084108D+01 + MO Center= 8.4D-17, -3.2D-16, 4.3D-16, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046845 1 Ar s 1 -0.311626 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.427977D+00 + MO Center= 1.1D-16, 3.0D-16, -7.1D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.921929 1 Ar py 5 0.302700 1 Ar px + 7 -0.221913 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.427977D+00 + MO Center= 9.3D-17, -4.9D-17, -7.3D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.653990 1 Ar px 7 -0.651921 1 Ar pz + 6 -0.371647 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.427977D+00 + MO Center= -2.7D-16, 3.2D-18, -2.7D-16, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.718734 1 Ar pz 5 0.686655 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-8.855162D-01 + MO Center= 1.1D-15, -2.1D-15, 8.7D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.626876 1 Ar s 4 0.451283 1 Ar s + 2 0.394918 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-3.736810D-01 + MO Center= -9.2D-16, 2.0D-16, -1.2D-15, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.571489 1 Ar pz 8 0.557432 1 Ar px + 13 0.233026 1 Ar pz 11 0.227294 1 Ar px + 7 -0.223902 1 Ar pz 5 -0.218395 1 Ar px + 9 0.169167 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.736810D-01 + MO Center= -4.7D-16, -6.0D-16, 1.2D-15, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.584262 1 Ar px 10 -0.478233 1 Ar pz + 9 -0.309642 1 Ar py 11 0.238234 1 Ar px + 5 -0.228906 1 Ar px 13 -0.195001 1 Ar pz + 7 0.187366 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-3.736810D-01 + MO Center= -3.5D-16, 3.2D-15, -1.2D-15, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.735834 1 Ar py 10 -0.332627 1 Ar pz + 12 0.300038 1 Ar py 6 -0.288290 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.281800D-01 + MO Center= -5.5D-15, 3.5D-15, -1.1D-14, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.033778 1 Ar pz 10 -0.906142 1 Ar pz + 11 0.538634 1 Ar px 8 -0.472131 1 Ar px + 12 -0.331088 1 Ar py 9 0.290210 1 Ar py + 7 0.254311 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.281800D-01 + MO Center= 8.8D-15, -5.0D-15, -5.6D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.916331 1 Ar px 8 -0.803196 1 Ar px + 13 -0.631170 1 Ar pz 10 0.553243 1 Ar pz + 12 -0.480004 1 Ar py 9 0.420740 1 Ar py + 5 0.225419 1 Ar px 7 -0.155269 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 4.281800D-01 + MO Center= 9.3D-15, 1.7D-14, 1.1D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.062271 1 Ar py 9 -0.931117 1 Ar py + 11 0.581940 1 Ar px 8 -0.510090 1 Ar px + 6 0.261320 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.269273D-01 + MO Center= -1.2D-14, -1.7D-14, 1.6D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.955039 1 Ar s 3 -1.338796 1 Ar s + 14 -0.253186 1 Ar dxx 17 -0.253186 1 Ar dyy + 19 -0.253186 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.616267D-01 + MO Center= -7.9D-16, -2.6D-17, -7.9D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.930605 1 Ar dxx 17 -0.736778 1 Ar dyy + 18 -0.251931 1 Ar dyz 19 -0.193827 1 Ar dzz + 16 0.169210 1 Ar dxz + + Vector 15 Occ=0.000000D+00 E= 8.616267D-01 + MO Center= -4.0D-16, 7.0D-16, -5.1D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.870637 1 Ar dzz 17 -0.648867 1 Ar dyy + 18 0.640952 1 Ar dyz 15 0.364333 1 Ar dxy + 14 -0.221770 1 Ar dxx + + Vector 16 Occ=0.000000D+00 E= 8.616267D-01 + MO Center= -1.8D-16, 5.2D-16, -9.4D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.478738 1 Ar dyz 16 0.654960 1 Ar dxz + 19 -0.351218 1 Ar dzz 14 0.188557 1 Ar dxx + 17 0.162662 1 Ar dyy + + Vector 17 Occ=0.000000D+00 E= 8.616267D-01 + MO Center= 2.0D-15, -9.9D-17, 5.5D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -1.142223 1 Ar dxz 15 1.131378 1 Ar dxy + 18 0.392990 1 Ar dyz 19 -0.279875 1 Ar dzz + 14 0.220374 1 Ar dxx + + Vector 18 Occ=0.000000D+00 E= 8.616267D-01 + MO Center= -3.6D-16, 5.3D-16, 6.3D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.248435 1 Ar dxy 16 1.112529 1 Ar dxz + 18 -0.429657 1 Ar dyz + + Vector 19 Occ=0.000000D+00 E= 4.213698D+00 + MO Center= 2.9D-19, -3.2D-17, -3.2D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.828455 1 Ar s 14 -2.025279 1 Ar dxx + 17 -2.025279 1 Ar dyy 19 -2.025279 1 Ar dzz + 4 0.920549 1 Ar s 2 0.679894 1 Ar s + 1 -0.197275 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.5s wall: 1.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 9 8 10 + overlap 1.000 1.000 0.686 0.853 0.765 1.000 0.741 0.898 0.646 0.790 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 14 16 18 17 19 + overlap 0.593 0.802 1.000 0.751 0.940 0.765 0.930 0.797 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.26E-4 2.28E-4 2.29E-4 4.59E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.50E-2 2.55E-2 2.55E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.22 0.22 0.22 0.22 0.22 0.22 4.48E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 6.30E-2 6.67E-2 7.00E-2 6.44E-2 6.82E-2 7.12E-2 1.19E-3 0.0 0.0 0.0 +dft:tabcd 35 47 60 4.10E-2 4.50E-2 5.00E-2 4.12E-2 4.38E-2 4.61E-2 7.68E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.60E-2 1.82E-2 2.00E-2 1.67E-2 1.76E-2 1.84E-2 3.07E-4 0.0 0.0 0.0 +dft:excf 35 47 60 5.20E-2 5.50E-2 5.70E-2 5.51E-2 5.68E-2 5.93E-2 9.88E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 7.18E-4 7.20E-4 7.22E-4 6.57E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.74E-5 3.92E-5 4.15E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.70E-4 9.71E-4 9.72E-4 9.72E-5 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 3.47E-3 3.47E-3 3.47E-3 6.94E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.22 0.22 0.22 0.22 0.22 0.22 4.49E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 7.50E-4 1.00E-3 2.14E-3 2.20E-3 2.23E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 7.50E-3 9.00E-3 9.90E-3 9.94E-3 9.95E-3 9.95E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.25 0.26 0.26 0.27 0.27 0.27 0.27 0.0 0.0 0.0 +dft:total 1 1 1 0.26 0.27 0.27 0.28 0.28 0.28 0.28 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 1.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -29112,12 +50172,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + TPSS metaGGA Exchange Functional 1.000 + TPSS03 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -29129,7 +50189,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -29144,7 +50204,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -29153,17 +50213,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 TPSS (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -29172,193 +50227,474 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 19.1 + Time prior to 1st pass: 19.1 - Time after variat. SCF: 134.8 - Time prior to 1st pass: 134.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4834383511 -5.27D+02 5.43D-03 1.08D-01 135.1 - d= 0,ls=0.0,diis 2 -527.4856354175 -2.20D-03 2.47D-03 7.51D-04 135.4 - d= 0,ls=0.0,diis 3 -527.4856808728 -4.55D-05 1.08D-03 4.49D-04 135.7 - d= 0,ls=0.0,diis 4 -527.4857379536 -5.71D-05 1.82D-05 1.16D-07 136.0 - d= 0,ls=0.0,diis 5 -527.4857379703 -1.67D-08 4.24D-08 7.11D-13 136.3 + d= 0,ls=0.0,diis 1 -527.4834383387 -5.27D+02 2.71D-03 2.71D-02 19.2 + 2.71D-03 2.71D-02 + d= 0,ls=0.0,diis 2 -527.4856354051 -2.20D-03 1.24D-03 1.88D-04 19.2 + 1.24D-03 1.88D-04 + d= 0,ls=0.0,diis 3 -527.4856808724 -4.55D-05 5.39D-04 1.12D-04 19.3 + 5.39D-04 1.12D-04 + d= 0,ls=0.0,diis 4 -527.4857379532 -5.71D-05 9.12D-06 2.90D-08 19.3 + 9.12D-06 2.90D-08 + d= 0,ls=0.0,diis 5 -527.4857379699 -1.67D-08 2.13D-08 1.80D-13 19.4 + 2.13D-08 1.80D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.485737970289 - One electron energy = -728.165752645412 - Coulomb energy = 231.543866619177 - Exchange-Corr. energy = -30.863851944054 + Total DFT energy = -527.485737969864 + One electron energy = -728.165752632413 + Coulomb energy = 231.543866607879 + Exchange-Corr. energy = -30.863851945330 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000113577 - Total iterative time = 1.5s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.145398D+02 - MO Center= 3.3D-18, 5.0D-18, -3.2D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.145398D+02 + MO Center= 1.9D-18, -2.2D-18, 1.0D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996437 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.090150D+01 - MO Center= 3.4D-17, -3.7D-17, 5.4D-17, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.090150D+01 + MO Center= 4.5D-17, 2.4D-16, -7.2D-16, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.046721 1 Ar s 1 -0.311168 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.473132D+00 - MO Center= -2.1D-18, -1.7D-17, 1.1D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.473132D+00 + MO Center= 1.5D-16, 8.3D-17, 1.3D-16, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.982372 1 Ar px - - Vector 4 Occ=2.000000D+00 E=-8.473132D+00 - MO Center= 2.1D-17, 6.3D-19, -3.9D-17, r^2= 5.0D-02 + 5 0.689962 1 Ar px 7 0.550393 1 Ar pz + 6 0.459903 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.473132D+00 + MO Center= -2.6D-16, -2.4D-16, 5.3D-16, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.983185 1 Ar pz - - Vector 5 Occ=2.000000D+00 E=-8.473132D+00 - MO Center= -4.4D-17, 3.4D-17, -1.1D-17, r^2= 5.0D-02 + 7 0.826955 1 Ar pz 5 -0.416228 1 Ar px + 6 -0.365227 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.473132D+00 + MO Center= 4.9D-17, -8.3D-17, -7.8D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.992478 1 Ar py - - Vector 6 Occ=2.000000D+00 E=-9.002508D-01 - MO Center= -4.0D-16, -2.1D-16, -3.0D-16, r^2= 6.5D-01 + 6 0.803486 1 Ar py 5 -0.584121 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-9.002508D-01 + MO Center= -5.4D-16, 1.9D-15, 2.1D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.641039 1 Ar s 4 0.451589 1 Ar s 2 0.397366 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-3.828330D-01 - MO Center= -5.2D-17, 1.3D-16, -1.9D-16, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-3.828330D-01 + MO Center= -1.3D-15, -3.0D-16, -6.6D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.804219 1 Ar py 12 0.327808 1 Ar py - 6 -0.315410 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-3.828330D-01 - MO Center= 5.2D-16, 2.7D-17, 1.7D-17, r^2= 9.3D-01 + 9 0.657898 1 Ar py 8 0.387543 1 Ar px + 10 0.288175 1 Ar pz 12 0.268166 1 Ar py + 6 -0.258024 1 Ar py 11 0.157967 1 Ar px + 5 -0.151992 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-3.828330D-01 + MO Center= -1.9D-16, 2.8D-16, 1.7D-15, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.780468 1 Ar px 11 0.318127 1 Ar px - 5 -0.306095 1 Ar px 10 0.199711 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-3.828330D-01 - MO Center= -8.9D-17, -1.1D-16, -5.7D-18, r^2= 9.3D-01 + 10 0.736095 1 Ar pz 9 -0.349460 1 Ar py + 13 0.300040 1 Ar pz 7 -0.288692 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-3.828330D-01 + MO Center= 1.8D-15, -4.5D-16, -7.3D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.791188 1 Ar pz 13 0.322496 1 Ar pz - 7 -0.310299 1 Ar pz 8 -0.194525 1 Ar px - + 8 0.716777 1 Ar px 9 -0.333334 1 Ar py + 11 0.292166 1 Ar px 5 -0.281115 1 Ar px + 10 -0.202938 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 4.137751D-01 - MO Center= -1.1D-15, 3.1D-15, 3.9D-16, r^2= 2.5D+00 + MO Center= 5.8D-17, 5.1D-15, 3.7D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.139037 1 Ar py 9 -0.998328 1 Ar py - 11 -0.379757 1 Ar px 8 0.332845 1 Ar px - 6 0.280364 1 Ar py 13 0.163946 1 Ar pz - + 12 1.204557 1 Ar py 9 -1.055755 1 Ar py + 6 0.296491 1 Ar py + Vector 11 Occ=0.000000D+00 E= 4.137751D-01 - MO Center= 1.0D-15, 4.3D-16, -7.8D-16, r^2= 2.5D+00 + MO Center= 2.8D-14, -8.1D-16, 4.3D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.975404 1 Ar px 8 -0.854909 1 Ar px - 13 -0.590605 1 Ar pz 10 0.517646 1 Ar pz - 12 0.410210 1 Ar py 9 -0.359535 1 Ar py - 5 0.240087 1 Ar px - + 11 1.195474 1 Ar px 8 -1.047793 1 Ar px + 5 0.294255 1 Ar px 13 0.196602 1 Ar pz + 10 -0.172316 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 4.137751D-01 - MO Center= -4.6D-17, -1.0D-17, -8.1D-17, r^2= 2.5D+00 + MO Center= -2.7D-15, -1.9D-15, 1.7D-14, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.045374 1 Ar pz 10 -0.916236 1 Ar pz - 11 0.610632 1 Ar px 8 -0.535199 1 Ar px - 7 0.257310 1 Ar pz 5 0.150302 1 Ar px - + 13 1.188414 1 Ar pz 10 -1.041606 1 Ar pz + 7 0.292518 1 Ar pz 11 -0.198292 1 Ar px + 8 0.173796 1 Ar px + Vector 13 Occ=0.000000D+00 E= 5.144739D-01 - MO Center= -3.9D-16, -3.8D-15, 9.6D-17, r^2= 1.7D+00 + MO Center= -2.6D-14, -3.0D-15, -2.2D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.957698 1 Ar s 3 -1.329395 1 Ar s 14 -0.257688 1 Ar dxx 17 -0.257688 1 Ar dyy 19 -0.257688 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.722259D-01 - MO Center= 3.7D-17, -1.6D-16, 1.1D-16, r^2= 5.8D-01 + MO Center= -2.3D-16, -7.3D-16, -2.5D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.574961 1 Ar dyz 16 -0.587283 1 Ar dxz - 17 0.212807 1 Ar dyy 14 -0.165788 1 Ar dxx - 15 -0.156943 1 Ar dxy - + 14 0.952407 1 Ar dxx 17 -0.594221 1 Ar dyy + 15 0.415084 1 Ar dxy 19 -0.358186 1 Ar dzz + 16 -0.197014 1 Ar dxz + Vector 15 Occ=0.000000D+00 E= 8.722259D-01 - MO Center= 1.4D-16, -1.1D-17, -5.4D-18, r^2= 5.8D-01 + MO Center= 7.1D-17, -6.9D-16, -1.3D-15, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.676717 1 Ar dxy 16 -0.420862 1 Ar dxz - + 19 0.924218 1 Ar dzz 17 -0.786322 1 Ar dyy + Vector 16 Occ=0.000000D+00 E= 8.722259D-01 - MO Center= -5.0D-17, 4.3D-17, 3.0D-16, r^2= 5.8D-01 + MO Center= 2.8D-16, -3.3D-17, 1.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.564210 1 Ar dxz 18 0.632060 1 Ar dyz - 15 0.390021 1 Ar dxy - + 15 1.576670 1 Ar dxy 16 -0.449454 1 Ar dxz + 18 0.306157 1 Ar dyz 14 -0.269213 1 Ar dxx + Vector 17 Occ=0.000000D+00 E= 8.722259D-01 - MO Center= 3.3D-17, 9.2D-17, 2.4D-17, r^2= 5.8D-01 + MO Center= 1.2D-16, -5.7D-17, 5.0D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.971929 1 Ar dzz 17 -0.665764 1 Ar dyy - 14 -0.306165 1 Ar dxx - + 18 1.354534 1 Ar dyz 16 -0.928958 1 Ar dxz + 15 -0.546009 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 8.722259D-01 - MO Center= 2.7D-16, 1.1D-16, -1.4D-17, r^2= 5.8D-01 + MO Center= 3.6D-16, 2.6D-16, 1.1D-15, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.936557 1 Ar dxx 17 -0.714396 1 Ar dyy - 18 0.314081 1 Ar dyz 19 -0.222161 1 Ar dzz - + 16 1.373543 1 Ar dxz 18 1.027058 1 Ar dyz + 15 0.202481 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.213715D+00 - MO Center= -4.9D-17, 8.5D-17, 7.7D-17, r^2= 6.5D-01 + MO Center= 3.2D-17, -3.0D-17, 2.0D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.829391 1 Ar s 14 -2.024746 1 Ar dxx 17 -2.024746 1 Ar dyy 19 -2.024746 1 Ar dzz 4 0.914727 1 Ar s 2 0.678679 1 Ar s 1 -0.196937 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.145398D+02 + MO Center= -4.8D-19, 5.8D-19, -2.1D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996437 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.090150D+01 + MO Center= -2.3D-16, 2.4D-16, -4.9D-16, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046721 1 Ar s 1 -0.311168 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.473132D+00 + MO Center= -9.8D-17, -1.4D-16, 4.3D-16, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.927911 1 Ar pz 6 -0.305207 1 Ar py + 5 -0.190579 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.473132D+00 + MO Center= 3.2D-16, 3.1D-17, 8.2D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.951855 1 Ar px 7 0.246260 1 Ar pz + 6 0.154334 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.473132D+00 + MO Center= 5.3D-18, -9.9D-17, -5.3D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.934623 1 Ar py 7 0.262350 1 Ar pz + 5 -0.219415 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-9.002508D-01 + MO Center= 6.8D-16, -1.4D-15, -1.5D-15, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.641039 1 Ar s 4 0.451589 1 Ar s + 2 0.397366 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-3.828330D-01 + MO Center= 3.2D-16, 3.0D-16, -3.4D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.598059 1 Ar py 10 -0.555240 1 Ar pz + 12 0.243775 1 Ar py 6 -0.234555 1 Ar py + 13 -0.226322 1 Ar pz 7 0.217762 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-3.828330D-01 + MO Center= 7.1D-16, 5.5D-16, 1.4D-15, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.558002 1 Ar pz 9 0.513024 1 Ar py + 8 0.302497 1 Ar px 13 0.227448 1 Ar pz + 7 -0.218845 1 Ar pz 12 0.209114 1 Ar py + 6 -0.201205 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-3.828330D-01 + MO Center= -3.6D-16, -4.4D-16, -4.1D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.757932 1 Ar px 11 0.308941 1 Ar px + 5 -0.297256 1 Ar px 10 -0.215422 1 Ar pz + 9 -0.212595 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.137751D-01 + MO Center= -1.4D-15, -3.8D-15, 7.0D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.139919 1 Ar py 9 -0.999101 1 Ar py + 11 0.354592 1 Ar px 8 -0.310789 1 Ar px + 6 0.280581 1 Ar py 13 -0.208202 1 Ar pz + 10 0.182483 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.137751D-01 + MO Center= -2.4D-16, -2.7D-16, 3.9D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.981711 1 Ar pz 10 -0.860437 1 Ar pz + 11 -0.607539 1 Ar px 8 0.532488 1 Ar px + 12 0.368292 1 Ar py 9 -0.322796 1 Ar py + 7 0.241639 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 4.137751D-01 + MO Center= 1.5D-14, -2.8D-15, 1.0D-14, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.986742 1 Ar px 8 -0.864847 1 Ar px + 13 0.679260 1 Ar pz 10 -0.595349 1 Ar pz + 5 0.242878 1 Ar px 12 -0.182879 1 Ar py + 7 0.167194 1 Ar pz 9 0.160288 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.144739D-01 + MO Center= -1.4D-14, 6.3D-15, -1.1D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.957698 1 Ar s 3 -1.329395 1 Ar s + 14 -0.257688 1 Ar dxx 17 -0.257688 1 Ar dyy + 19 -0.257688 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.722259D-01 + MO Center= 2.7D-16, 3.2D-16, 1.9D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.518612 1 Ar dxy 14 0.460751 1 Ar dxx + 19 -0.299153 1 Ar dzz 16 0.174378 1 Ar dxz + 17 -0.161598 1 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.722259D-01 + MO Center= 1.0D-17, 2.5D-16, -6.8D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.901920 1 Ar dzz 17 -0.789149 1 Ar dyy + 15 0.276223 1 Ar dxy 16 -0.152963 1 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.722259D-01 + MO Center= -5.0D-16, 4.6D-16, -1.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.878833 1 Ar dxx 15 -0.769891 1 Ar dxy + 17 -0.589168 1 Ar dyy 19 -0.289666 1 Ar dzz + + Vector 17 Occ=0.000000D+00 E= 8.722259D-01 + MO Center= -1.1D-16, 5.4D-17, 6.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.674109 1 Ar dxz 18 -0.394307 1 Ar dyz + + Vector 18 Occ=0.000000D+00 E= 8.722259D-01 + MO Center= 6.5D-17, 4.7D-16, 8.3D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.683535 1 Ar dyz 16 0.378426 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.213715D+00 + MO Center= 1.7D-17, -4.3D-17, 1.1D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.829391 1 Ar s 14 -2.024746 1 Ar dxx + 17 -2.024746 1 Ar dyy 19 -2.024746 1 Ar dzz + 4 0.914727 1 Ar s 2 0.678679 1 Ar s + 1 -0.196937 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.6s wall: 1.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 8 7 9 10 + overlap 1.000 1.000 0.872 0.967 0.904 1.000 0.924 0.927 0.988 0.917 + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 16 15 14 17 18 19 + overlap 0.897 0.844 1.000 0.755 0.981 0.658 0.675 0.746 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.25E-4 2.28E-4 4.55E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.20E-2 2.40E-2 2.50E-2 2.56E-2 2.56E-2 2.56E-2 2.56E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.23 0.23 0.23 0.23 0.23 0.23 4.68E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 6.40E-2 7.00E-2 7.40E-2 6.43E-2 6.81E-2 7.14E-2 1.30E-3 0.0 0.0 0.0 +dft:tabcd 40 47 55 4.00E-2 4.30E-2 4.50E-2 4.27E-2 4.36E-2 4.44E-2 8.08E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.50E-2 1.70E-2 2.20E-2 1.71E-2 1.75E-2 1.80E-2 3.27E-4 0.0 0.0 0.0 +dft:excf 40 47 55 6.30E-2 6.72E-2 7.50E-2 6.50E-2 6.75E-2 7.10E-2 1.29E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 7.50E-4 1.00E-3 7.15E-4 7.18E-4 7.20E-4 6.54E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.90E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 9.72E-4 9.74E-4 9.76E-4 9.76E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.38E-3 3.38E-3 3.38E-3 6.76E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.23 0.23 0.23 0.23 0.23 0.23 4.70E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 0.0 0.0 2.11E-3 2.18E-3 2.21E-3 2.91E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 7.00E-3 9.00E-3 9.72E-3 9.76E-3 9.77E-3 9.77E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.27 0.27 0.28 0.28 0.28 0.28 0.28 0.0 0.0 0.0 +dft:total 1 1 1 0.27 0.28 0.28 0.29 0.29 0.29 0.29 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.88D-04s + + + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.100000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F T 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 0.900000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -29376,12 +50712,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + TPSS hybrid Method XC Functional + Hartree-Fock (Exact) Exchange 0.100 + TPSS metaGGA Exchange Functional 0.900 + TPSS03 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -29393,7 +50731,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -29408,7 +50746,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -29417,18 +50755,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.10000000 Hartree-Fock Exchange - 1.00000000 TPSSH (VN Staveroverov, GE Scuseria, J Tao, JP Perdew, J.Chem.Phys. 119, 12129 (2003) doi:10.1063/1.1626543) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -29437,196 +50769,474 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 19.4 + Time prior to 1st pass: 19.4 - Time after variat. SCF: 136.4 - Time prior to 1st pass: 136.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4781950309 -5.27D+02 4.99D-03 8.60D-02 136.7 - d= 0,ls=0.0,diis 2 -527.4799819355 -1.79D-03 2.23D-03 6.10D-04 137.0 - d= 0,ls=0.0,diis 3 -527.4800292585 -4.73D-05 9.18D-04 3.28D-04 137.3 - d= 0,ls=0.0,diis 4 -527.4800703166 -4.11D-05 1.44D-05 7.60D-08 137.6 - d= 0,ls=0.0,diis 5 -527.4800703268 -1.02D-08 1.76D-07 1.19D-11 138.0 + d= 0,ls=0.0,diis 1 -527.4781950197 -5.27D+02 2.49D-03 2.15D-02 19.5 + 2.49D-03 2.15D-02 + d= 0,ls=0.0,diis 2 -527.4799819244 -1.79D-03 1.12D-03 1.52D-04 19.5 + 1.12D-03 1.52D-04 + d= 0,ls=0.0,diis 3 -527.4800292582 -4.73D-05 4.59D-04 8.20D-05 19.5 + 4.59D-04 8.20D-05 + d= 0,ls=0.0,diis 4 -527.4800703162 -4.11D-05 7.18D-06 1.90D-08 19.6 + 7.18D-06 1.90D-08 + d= 0,ls=0.0,diis 5 -527.4800703264 -1.02D-08 8.78D-08 2.97D-12 19.6 + 8.78D-08 2.97D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.480070326794 - One electron energy = -728.191490665521 - Coulomb energy = 231.573420055678 - Exchange-Corr. energy = -30.861999716951 + Total DFT energy = -527.480070326385 + One electron energy = -728.191490662638 + Coulomb energy = 231.573420052997 + Exchange-Corr. energy = -30.861999716744 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000113341 - Total iterative time = 1.6s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.149455D+02 - MO Center= -1.2D-18, -1.1D-18, -2.5D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.149455D+02 + MO Center= 1.6D-19, -2.6D-18, -3.3D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996424 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.104622D+01 - MO Center= 9.2D-17, 1.1D-16, 1.2D-19, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.104622D+01 + MO Center= 3.4D-16, 1.9D-18, 4.8D-16, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.047387 1 Ar s 1 -0.311456 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.585949D+00 - MO Center= -6.5D-17, 2.5D-17, 2.9D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.585949D+00 + MO Center= -3.1D-16, -7.5D-17, -4.4D-16, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.977120 1 Ar px 7 0.150207 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-8.585949D+00 - MO Center= -6.4D-17, -7.1D-17, 6.8D-17, r^2= 5.0D-02 + 7 0.765793 1 Ar pz 5 0.613363 1 Ar px + 6 0.168652 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.585949D+00 + MO Center= 4.3D-17, 7.1D-17, -4.7D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.705173 1 Ar py 7 -0.676907 1 Ar pz - 5 0.188742 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-8.585949D+00 - MO Center= -1.5D-17, -4.8D-17, -4.2D-17, r^2= 5.0D-02 + 6 0.760934 1 Ar py 7 -0.494973 1 Ar pz + 5 0.408751 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.585949D+00 + MO Center= -5.2D-17, 7.6D-17, 6.0D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.714374 1 Ar pz 6 0.692862 1 Ar py - - Vector 6 Occ=2.000000D+00 E=-9.421827D-01 - MO Center= 9.5D-17, -5.3D-17, -1.1D-16, r^2= 6.5D-01 + 5 0.669182 1 Ar px 6 -0.619380 1 Ar py + 7 -0.399575 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-9.421827D-01 + MO Center= -2.9D-16, -2.0D-15, -5.4D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.639248 1 Ar s 4 0.452190 1 Ar s 2 0.396413 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.077056D-01 - MO Center= -2.5D-16, -6.3D-17, 1.3D-16, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-4.077056D-01 + MO Center= 5.6D-16, 5.8D-16, 3.6D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.687790 1 Ar px 9 0.387108 1 Ar py - 11 0.279950 1 Ar px 5 -0.269242 1 Ar px - 10 -0.208965 1 Ar pz 12 0.157564 1 Ar py - 6 -0.151537 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-4.077056D-01 - MO Center= -8.2D-18, 4.6D-16, -9.0D-17, r^2= 9.3D-01 + 9 0.726850 1 Ar py 8 0.368180 1 Ar px + 12 0.295849 1 Ar py 6 -0.284533 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-4.077056D-01 + MO Center= -3.9D-16, 4.0D-16, -9.6D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.665492 1 Ar py 8 -0.432626 1 Ar px - 12 0.270874 1 Ar py 6 -0.260514 1 Ar py - 10 -0.191126 1 Ar pz 11 -0.176091 1 Ar px - 5 0.169356 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-4.077056D-01 - MO Center= -3.5D-17, -1.4D-16, 1.5D-16, r^2= 9.3D-01 + 8 0.697487 1 Ar px 9 -0.334626 1 Ar py + 11 0.283897 1 Ar px 5 -0.273039 1 Ar px + 10 0.260980 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-4.077056D-01 + MO Center= 8.3D-16, -9.3D-16, -1.0D-15, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.765753 1 Ar pz 13 0.311683 1 Ar pz - 7 -0.299762 1 Ar pz 9 0.271739 1 Ar py - + 10 0.771853 1 Ar pz 13 0.314166 1 Ar pz + 7 -0.302150 1 Ar pz 8 -0.211018 1 Ar px + 9 0.162138 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.314363D-01 - MO Center= 2.8D-16, -3.2D-15, -6.6D-16, r^2= 2.5D+00 + MO Center= 2.6D-17, 6.7D-15, 2.7D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.179587 1 Ar py 9 -1.033565 1 Ar py - 6 0.289831 1 Ar py 13 0.242515 1 Ar pz - 10 -0.212494 1 Ar pz - + 12 1.145125 1 Ar py 9 -1.003369 1 Ar py + 13 0.396174 1 Ar pz 10 -0.347131 1 Ar pz + 6 0.281363 1 Ar py + Vector 11 Occ=0.000000D+00 E= 4.314363D-01 - MO Center= -4.4D-18, 3.1D-16, -1.5D-15, r^2= 2.5D+00 + MO Center= -3.3D-15, 3.6D-15, -8.1D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.187376 1 Ar pz 10 -1.040389 1 Ar pz - 7 0.291744 1 Ar pz 12 -0.240033 1 Ar py - 9 0.210319 1 Ar py - + 13 1.086585 1 Ar pz 10 -0.952075 1 Ar pz + 12 -0.383015 1 Ar py 11 0.375984 1 Ar px + 9 0.335602 1 Ar py 8 -0.329441 1 Ar px + 7 0.266980 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 4.314363D-01 - MO Center= 3.5D-15, 3.8D-16, -4.7D-17, r^2= 2.5D+00 + MO Center= -3.0D-15, 1.4D-16, 1.0D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.203738 1 Ar px 8 -1.054726 1 Ar px - 5 0.295765 1 Ar px - + 11 1.151912 1 Ar px 8 -1.009315 1 Ar px + 13 -0.362093 1 Ar pz 10 0.317269 1 Ar pz + 5 0.283031 1 Ar px + Vector 13 Occ=0.000000D+00 E= 5.333198D-01 - MO Center= -3.7D-15, 2.4D-15, 2.3D-15, r^2= 1.7D+00 + MO Center= 5.0D-15, -8.3D-15, 7.6D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.958790 1 Ar s 3 -1.324247 1 Ar s 14 -0.260566 1 Ar dxx 17 -0.260566 1 Ar dyy 19 -0.260566 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.019400D-01 - MO Center= -1.5D-16, -1.8D-17, 5.8D-17, r^2= 5.8D-01 + MO Center= 3.2D-16, 2.0D-16, -6.6D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.702775 1 Ar dxz 18 0.283174 1 Ar dyz - + 14 0.981209 1 Ar dxx 19 -0.651001 1 Ar dzz + 17 -0.330208 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 9.019400D-01 - MO Center= 1.1D-17, -1.7D-17, 1.1D-17, r^2= 5.8D-01 + MO Center= -1.3D-16, 1.5D-16, -2.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.510397 1 Ar dyz 15 0.743109 1 Ar dxy - 16 -0.192060 1 Ar dxz 19 -0.182091 1 Ar dzz - 17 0.177837 1 Ar dyy - + 17 0.942964 1 Ar dyy 19 -0.756579 1 Ar dzz + 14 -0.186385 1 Ar dxx + Vector 16 Occ=0.000000D+00 E= 9.019400D-01 - MO Center= -5.0D-17, 1.1D-16, 5.8D-17, r^2= 5.8D-01 + MO Center= -1.0D-16, -2.0D-16, -4.8D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.557436 1 Ar dxy 18 -0.699008 1 Ar dyz - 16 0.247201 1 Ar dxz - + 18 1.391599 1 Ar dyz 16 1.021318 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 9.019400D-01 - MO Center= -8.7D-17, -2.4D-16, 1.9D-16, r^2= 5.8D-01 + MO Center= -2.2D-16, 2.4D-16, -1.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.968981 1 Ar dyy 19 -0.604652 1 Ar dzz - 14 -0.364329 1 Ar dxx 18 -0.349249 1 Ar dyz - + 16 1.184453 1 Ar dxz 15 0.992098 1 Ar dxy + 18 -0.781091 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 9.019400D-01 - MO Center= 4.8D-17, -1.7D-17, -3.1D-16, r^2= 5.8D-01 + MO Center= 6.4D-16, -6.6D-16, 5.3D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.930802 1 Ar dxx 19 -0.770236 1 Ar dzz - 18 -0.167111 1 Ar dyz 17 -0.160566 1 Ar dyy - + 15 1.413510 1 Ar dxy 16 -0.738538 1 Ar dxz + 18 0.669406 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.257558D+00 - MO Center= 8.9D-17, -1.3D-17, -1.2D-16, r^2= 6.5D-01 + MO Center= 1.4D-16, -3.0D-16, -1.9D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.831453 1 Ar s 14 -2.024368 1 Ar dxx 17 -2.024368 1 Ar dyy 19 -2.024368 1 Ar dzz 4 0.912090 1 Ar s 2 0.678212 1 Ar s 1 -0.196890 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.149455D+02 + MO Center= 5.0D-19, 5.9D-20, -3.2D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996424 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.104622D+01 + MO Center= 3.9D-16, 3.7D-16, -1.8D-16, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047387 1 Ar s 1 -0.311456 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.585949D+00 + MO Center= -5.2D-16, -3.0D-16, 9.3D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.841883 1 Ar px 6 0.495164 1 Ar py + 7 -0.192723 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.585949D+00 + MO Center= 1.0D-17, 1.5D-17, 2.0D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.963347 1 Ar pz 6 0.237808 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.585949D+00 + MO Center= 6.6D-17, -1.0D-16, 1.9D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.830275 1 Ar py 5 -0.525189 1 Ar px + 7 -0.160986 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-9.421827D-01 + MO Center= -5.4D-16, -3.8D-16, 3.7D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.639248 1 Ar s 4 0.452190 1 Ar s + 2 0.396413 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.077056D-01 + MO Center= 2.9D-16, 6.8D-16, -5.9D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.651809 1 Ar py 10 0.355425 1 Ar pz + 8 -0.339694 1 Ar px 12 0.265305 1 Ar py + 6 -0.255157 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-4.077056D-01 + MO Center= 9.3D-18, -2.6D-16, 3.3D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.723565 1 Ar pz 13 0.294511 1 Ar pz + 8 0.289002 1 Ar px 7 -0.283247 1 Ar pz + 9 -0.243938 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-4.077056D-01 + MO Center= 1.1D-15, 3.3D-16, 1.0D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.683856 1 Ar px 9 0.426865 1 Ar py + 11 0.278349 1 Ar px 5 -0.267703 1 Ar px + 12 0.173746 1 Ar py 6 -0.167101 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.314363D-01 + MO Center= -3.1D-15, 8.9D-15, 3.4D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.159966 1 Ar py 9 -1.016373 1 Ar py + 11 -0.344238 1 Ar px 8 0.301624 1 Ar px + 6 0.285010 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 4.314363D-01 + MO Center= -2.0D-15, -1.0D-15, 6.6D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.146991 1 Ar pz 10 -1.005004 1 Ar pz + 11 -0.351434 1 Ar px 8 0.307930 1 Ar px + 7 0.281822 1 Ar pz 12 -0.172155 1 Ar py + 9 0.150843 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 4.314363D-01 + MO Center= -4.3D-15, -1.1D-15, -1.3D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.107577 1 Ar px 8 -0.970469 1 Ar px + 13 0.385270 1 Ar pz 10 -0.337577 1 Ar pz + 12 0.305896 1 Ar py 5 0.272137 1 Ar px + 9 -0.268029 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.333198D-01 + MO Center= 7.2D-15, -6.5D-15, -5.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.958790 1 Ar s 3 -1.324247 1 Ar s + 14 -0.260566 1 Ar dxx 17 -0.260566 1 Ar dyy + 19 -0.260566 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.019400D-01 + MO Center= -1.7D-16, -6.4D-16, 3.9D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.995168 1 Ar dyy 19 -0.564438 1 Ar dzz + 14 -0.430730 1 Ar dxx + + Vector 15 Occ=0.000000D+00 E= 9.019400D-01 + MO Center= 7.3D-16, 1.7D-16, -2.0D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.757410 1 Ar dxy 14 0.743404 1 Ar dxx + 19 -0.702659 1 Ar dzz 16 -0.539661 1 Ar dxz + 18 0.197529 1 Ar dyz + + Vector 16 Occ=0.000000D+00 E= 9.019400D-01 + MO Center= 8.6D-16, -1.4D-16, 1.6D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.099979 1 Ar dxy 16 -0.952876 1 Ar dxz + 14 -0.506210 1 Ar dxx 19 0.421120 1 Ar dzz + + Vector 17 Occ=0.000000D+00 E= 9.019400D-01 + MO Center= -2.6D-16, 1.1D-15, 2.4D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.085967 1 Ar dxz 15 0.975259 1 Ar dxy + 18 -0.932155 1 Ar dyz + + Vector 18 Occ=0.000000D+00 E= 9.019400D-01 + MO Center= -7.5D-17, -8.3D-17, -5.3D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.445360 1 Ar dyz 16 0.784951 1 Ar dxz + 15 0.511970 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.257558D+00 + MO Center= 9.6D-17, -2.0D-16, -9.5D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.831453 1 Ar s 14 -2.024368 1 Ar dxx + 17 -2.024368 1 Ar dyy 19 -2.024368 1 Ar dzz + 4 0.912090 1 Ar s 2 0.678212 1 Ar s + 1 -0.196890 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.7s wall: 1.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 9 8 8 10 + overlap 1.000 1.000 0.835 0.824 0.809 1.000 0.853 0.708 0.687 0.918 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 14 18 17 16 19 + overlap 0.803 0.795 1.000 0.823 0.961 0.915 0.994 0.784 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.25E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.42E-2 2.50E-2 2.55E-2 2.55E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.23 0.23 0.24 0.24 0.24 0.24 4.72E-2 0.0 0.0 0.0 +dft:xcrho 30 47 55 6.30E-2 6.65E-2 6.90E-2 6.50E-2 6.83E-2 7.17E-2 1.30E-3 0.0 0.0 0.0 +dft:tabcd 30 47 55 3.70E-2 4.35E-2 4.90E-2 4.08E-2 4.36E-2 4.59E-2 8.34E-4 0.0 0.0 0.0 +dft:ebf 30 47 55 1.50E-2 1.85E-2 2.10E-2 1.66E-2 1.76E-2 1.86E-2 3.38E-4 0.0 0.0 0.0 +dft:excf 30 47 55 6.50E-2 6.87E-2 7.60E-2 6.57E-2 6.76E-2 7.05E-2 1.28E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.13E-4 7.16E-4 7.18E-4 6.53E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.77E-5 3.87E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.65E-4 9.65E-4 9.67E-4 9.67E-5 0.0 0.0 0.0 +dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 3.36E-3 3.36E-3 3.36E-3 6.72E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.23 0.23 0.24 0.24 0.24 0.24 4.73E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.00E-3 1.00E-3 2.12E-3 2.19E-3 2.22E-3 2.92E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 7.25E-3 1.00E-2 9.69E-3 9.73E-3 9.74E-3 9.74E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.27 0.27 0.28 0.28 0.28 0.28 0.28 0.0 0.0 0.0 +dft:total 1 1 1 0.27 0.28 0.29 0.29 0.29 0.29 0.29 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F T F 0.000000 1.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -29644,12 +51254,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -29661,7 +51272,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -29676,7 +51287,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -29685,17 +51296,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 KT1 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -29704,193 +51310,471 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 19.7 + Time prior to 1st pass: 19.7 - Time after variat. SCF: 138.1 - Time prior to 1st pass: 138.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -529.7089451308 -5.30D+02 3.52D-03 2.41D-02 138.3 - d= 0,ls=0.0,diis 2 -529.7095553707 -6.10D-04 1.97D-04 2.49D-05 138.5 - d= 0,ls=0.0,diis 3 -529.7095558783 -5.08D-07 9.58D-05 1.65D-06 138.7 - d= 0,ls=0.0,diis 4 -529.7095560028 -1.25D-07 3.36D-05 4.10D-07 138.9 - d= 0,ls=0.0,diis 5 -529.7095560575 -5.47D-08 3.17D-08 3.55D-13 139.2 + d= 0,ls=0.0,diis 1 -529.7089451184 -5.30D+02 1.76D-03 6.02D-03 19.7 + 1.76D-03 6.02D-03 + d= 0,ls=0.0,diis 2 -529.7095553583 -6.10D-04 9.84D-05 6.23D-06 19.7 + 9.84D-05 6.23D-06 + d= 0,ls=0.0,diis 3 -529.7095558778 -5.20D-07 4.79D-05 4.12D-07 19.8 + 4.79D-05 4.12D-07 + d= 0,ls=0.0,diis 4 -529.7095560024 -1.25D-07 1.68D-05 1.03D-07 19.8 + 1.68D-05 1.03D-07 + d= 0,ls=0.0,diis 5 -529.7095560571 -5.47D-08 1.59D-08 8.89D-14 19.8 + 1.59D-08 8.89D-14 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -529.709556057485 - One electron energy = -728.056616587776 - Coulomb energy = 231.439000114940 - Exchange-Corr. energy = -33.091939584648 + Total DFT energy = -529.709556057058 + One electron energy = -728.056616586037 + Coulomb energy = 231.439000113492 + Exchange-Corr. energy = -33.091939584512 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000119370 - Total iterative time = 1.1s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.147747D+02 - MO Center= 3.7D-18, 2.4D-18, -2.7D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.147747D+02 + MO Center= 5.2D-19, -8.1D-19, -4.0D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996917 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.094774D+01 - MO Center= -1.5D-17, 8.4D-17, -4.1D-17, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.094774D+01 + MO Center= 7.5D-17, 8.0D-17, 9.4D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.050896 1 Ar s 1 -0.311458 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.515378D+00 - MO Center= 2.7D-17, -7.9D-18, 1.4D-17, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-8.515378D+00 + MO Center= 4.1D-18, -1.5D-17, -1.7D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.859568 1 Ar pz 5 -0.472784 1 Ar px - 6 0.176800 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-8.515378D+00 - MO Center= 2.9D-17, 2.3D-17, 2.5D-17, r^2= 4.9D-02 + 7 0.956434 1 Ar pz 5 0.279897 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.515378D+00 + MO Center= -8.0D-17, -2.8D-17, 1.9D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.877354 1 Ar px 7 0.467348 1 Ar pz - - Vector 5 Occ=2.000000D+00 E=-8.515378D+00 - MO Center= 1.0D-18, -8.4D-17, 4.2D-17, r^2= 4.9D-02 + 5 0.931193 1 Ar px 7 -0.266846 1 Ar pz + 6 0.235186 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.515378D+00 + MO Center= -1.9D-18, -5.3D-17, 1.6D-18, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.978216 1 Ar py 7 -0.190705 1 Ar pz - - Vector 6 Occ=2.000000D+00 E=-8.901985D-01 - MO Center= 1.7D-16, -1.9D-16, -2.5D-16, r^2= 6.5D-01 + 6 0.968399 1 Ar py 5 -0.219493 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-8.901985D-01 + MO Center= -8.0D-17, 2.4D-16, -1.7D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.650901 1 Ar s 4 0.447912 1 Ar s 2 0.394790 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-3.788550D-01 - MO Center= 1.4D-16, 4.2D-16, -6.6D-17, r^2= 9.4D-01 + + Vector 7 Occ=1.000000D+00 E=-3.788550D-01 + MO Center= -3.4D-17, -2.1D-17, 2.4D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.795684 1 Ar py 12 0.335560 1 Ar py - 6 -0.310042 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-3.788550D-01 - MO Center= 6.5D-17, -4.4D-17, 3.3D-17, r^2= 9.4D-01 + 10 0.781225 1 Ar pz 13 0.329462 1 Ar pz + 7 -0.304408 1 Ar pz 9 -0.191755 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.788550D-01 + MO Center= 6.4D-17, 5.1D-17, 9.4D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.761000 1 Ar px 11 0.320933 1 Ar px - 5 -0.296527 1 Ar px 10 0.232863 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-3.788550D-01 - MO Center= 5.8D-17, 7.1D-17, 1.9D-17, r^2= 9.4D-01 + 8 0.802201 1 Ar px 11 0.338308 1 Ar px + 5 -0.312581 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-3.788550D-01 + MO Center= -8.4D-17, -1.4D-16, -2.3D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.772413 1 Ar pz 13 0.325746 1 Ar pz - 7 -0.300974 1 Ar pz 8 -0.239243 1 Ar px - + 9 0.784764 1 Ar py 12 0.330954 1 Ar py + 6 -0.305786 1 Ar py 10 0.186233 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 3.921114D-01 - MO Center= 1.9D-16, -9.6D-16, 1.5D-15, r^2= 2.5D+00 + MO Center= -2.1D-15, 3.2D-16, 9.9D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.995101 1 Ar pz 10 -0.878526 1 Ar pz - 12 -0.672296 1 Ar py 9 0.593537 1 Ar py - 7 0.245397 1 Ar pz 6 -0.165792 1 Ar py - + 11 1.064566 1 Ar px 8 -0.939853 1 Ar px + 13 -0.552939 1 Ar pz 10 0.488163 1 Ar pz + 5 0.262527 1 Ar px 12 -0.154246 1 Ar py + Vector 11 Occ=0.000000D+00 E= 3.921114D-01 - MO Center= -3.4D-16, -1.0D-15, -7.2D-16, r^2= 2.5D+00 + MO Center= -4.2D-16, 9.0D-16, -1.1D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.990171 1 Ar py 9 -0.874174 1 Ar py - 13 0.625349 1 Ar pz 10 -0.552090 1 Ar pz - 11 0.302214 1 Ar px 8 -0.266810 1 Ar px - 6 0.244181 1 Ar py 7 0.154214 1 Ar pz - + 13 0.974887 1 Ar pz 10 -0.860681 1 Ar pz + 12 -0.577751 1 Ar py 9 0.510068 1 Ar py + 11 0.422649 1 Ar px 8 -0.373136 1 Ar px + 7 0.240412 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 3.921114D-01 - MO Center= -5.7D-15, 8.8D-16, 1.3D-15, r^2= 2.5D+00 + MO Center= -1.0D-15, -2.4D-15, -1.2D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.162272 1 Ar px 8 -1.026113 1 Ar px - 5 0.286622 1 Ar px 13 -0.285563 1 Ar pz - 10 0.252109 1 Ar pz 12 -0.174392 1 Ar py - 9 0.153962 1 Ar py - + 12 1.051307 1 Ar py 9 -0.928148 1 Ar py + 13 0.454628 1 Ar pz 10 -0.401369 1 Ar pz + 11 0.388460 1 Ar px 8 -0.342952 1 Ar px + 6 0.259258 1 Ar py + Vector 13 Occ=0.000000D+00 E= 4.841922D-01 - MO Center= 5.8D-15, 1.2D-15, -2.3D-15, r^2= 1.7D+00 + MO Center= 3.3D-15, 1.6D-15, 1.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.959113 1 Ar s 3 -1.326734 1 Ar s 14 -0.258173 1 Ar dxx 17 -0.258173 1 Ar dyy 19 -0.258173 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.549981D-01 - MO Center= -3.4D-17, 1.5D-17, 2.0D-16, r^2= 5.8D-01 + MO Center= 5.0D-18, -3.2D-16, -8.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.716147 1 Ar dxz 18 -0.210884 1 Ar dyz - + 17 0.911997 1 Ar dyy 14 -0.784228 1 Ar dxx + 18 0.232393 1 Ar dyz + Vector 15 Occ=0.000000D+00 E= 8.549981D-01 - MO Center= 8.1D-17, 3.4D-17, 2.8D-17, r^2= 5.8D-01 + MO Center= 2.2D-16, 1.5D-17, 2.0D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.669192 1 Ar dxy 18 0.418142 1 Ar dyz - + 19 0.972078 1 Ar dzz 14 -0.612383 1 Ar dxx + 17 -0.359695 1 Ar dyy 15 -0.234056 1 Ar dxy + 18 -0.161542 1 Ar dyz + Vector 16 Occ=0.000000D+00 E= 8.549981D-01 - MO Center= 9.4D-18, -1.1D-17, -5.0D-17, r^2= 5.8D-01 + MO Center= 2.6D-17, -1.5D-17, 1.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.613779 1 Ar dyz 15 -0.442071 1 Ar dxy - 16 0.226437 1 Ar dxz 19 0.219859 1 Ar dzz - + 15 1.359993 1 Ar dxy 16 -0.927374 1 Ar dxz + 18 0.426729 1 Ar dyz 19 0.184866 1 Ar dzz + Vector 17 Occ=0.000000D+00 E= 8.549981D-01 - MO Center= -5.4D-17, -1.8D-16, -2.4D-17, r^2= 5.8D-01 + MO Center= 8.5D-17, 6.6D-17, 2.0D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.931534 1 Ar dxx 17 -0.778577 1 Ar dyy - 19 -0.152957 1 Ar dzz - + 16 1.415737 1 Ar dxz 15 0.736330 1 Ar dxy + 18 0.641943 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 8.549981D-01 - MO Center= 5.4D-17, -1.5D-18, -2.2D-16, r^2= 5.8D-01 + MO Center= 3.4D-17, -3.5D-16, 6.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.957043 1 Ar dzz 17 -0.609456 1 Ar dyy - 18 -0.419955 1 Ar dyz 14 -0.347587 1 Ar dxx - + 18 1.525027 1 Ar dyz 15 -0.733879 1 Ar dxy + 16 -0.332024 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.153334D+00 - MO Center= -2.9D-17, -9.8D-17, 5.0D-17, r^2= 6.5D-01 + MO Center= -1.6D-17, 2.4D-17, 3.3D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.828478 1 Ar s 14 -2.024625 1 Ar dxx 17 -2.024625 1 Ar dyy 19 -2.024625 1 Ar dzz 4 0.913499 1 Ar s 2 0.673742 1 Ar s 1 -0.194994 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.147747D+02 + MO Center= 7.6D-19, -1.3D-18, -1.2D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996917 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.094774D+01 + MO Center= 1.1D-17, -3.2D-17, 2.4D-17, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050896 1 Ar s 1 -0.311458 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.515378D+00 + MO Center= -2.2D-17, -2.4D-17, 3.5D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.760765 1 Ar px 6 0.529903 1 Ar py + 7 0.366169 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.515378D+00 + MO Center= -7.2D-19, -2.0D-17, -9.0D-18, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.877926 1 Ar pz 6 -0.461092 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.515378D+00 + MO Center= 7.2D-18, 7.4D-18, 8.8D-18, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.707274 1 Ar py 5 -0.636079 1 Ar px + 7 0.298004 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-8.901985D-01 + MO Center= -1.1D-16, 3.6D-16, -2.2D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.650901 1 Ar s 4 0.447912 1 Ar s + 2 0.394790 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-3.788550D-01 + MO Center= 1.6D-16, -2.8D-16, 3.6D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.711710 1 Ar pz 8 0.309230 1 Ar px + 13 0.300146 1 Ar pz 7 -0.277321 1 Ar pz + 9 -0.227899 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.788550D-01 + MO Center= -4.0D-17, -1.6D-16, -3.1D-17, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.773273 1 Ar py 12 0.326108 1 Ar py + 6 -0.301309 1 Ar py 10 0.181367 1 Ar pz + 8 0.152468 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-3.788550D-01 + MO Center= 4.7D-17, 5.8D-17, -1.8D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.731589 1 Ar px 10 -0.338625 1 Ar pz + 11 0.308529 1 Ar px 5 -0.285067 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 3.921114D-01 + MO Center= -3.3D-15, 5.9D-16, 1.1D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.129327 1 Ar px 8 -0.997028 1 Ar px + 13 -0.379061 1 Ar pz 10 0.334654 1 Ar pz + 5 0.278498 1 Ar px 12 -0.209208 1 Ar py + 9 0.184699 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 3.921114D-01 + MO Center= -3.4D-16, 1.5D-15, -1.9D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.944141 1 Ar pz 10 -0.833536 1 Ar pz + 12 -0.733957 1 Ar py 9 0.647974 1 Ar py + 7 0.232830 1 Ar pz 6 -0.180997 1 Ar py + 11 0.180937 1 Ar px 8 -0.159741 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 3.921114D-01 + MO Center= -9.0D-16, -2.2D-15, -1.5D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.938282 1 Ar py 9 -0.828364 1 Ar py + 13 0.654021 1 Ar pz 10 -0.577403 1 Ar pz + 11 0.393340 1 Ar px 8 -0.347261 1 Ar px + 6 0.231385 1 Ar py 7 0.161285 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 4.841922D-01 + MO Center= 4.4D-15, 4.2D-17, 2.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.959113 1 Ar s 3 -1.326734 1 Ar s + 14 -0.258173 1 Ar dxx 17 -0.258173 1 Ar dyy + 19 -0.258173 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.549981D-01 + MO Center= 2.1D-18, 1.8D-16, -8.9D-19, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.878792 1 Ar dyy 19 -0.851458 1 Ar dzz + + Vector 15 Occ=0.000000D+00 E= 8.549981D-01 + MO Center= 1.9D-16, 1.3D-16, 2.0D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.982105 1 Ar dxx 19 -0.509636 1 Ar dzz + 17 -0.472469 1 Ar dyy 15 -0.239716 1 Ar dxy + 16 0.216186 1 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.549981D-01 + MO Center= 2.2D-16, 1.0D-16, -3.9D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.573936 1 Ar dxy 16 -0.581197 1 Ar dxz + 18 0.314465 1 Ar dyz 14 0.167024 1 Ar dxx + + Vector 17 Occ=0.000000D+00 E= 8.549981D-01 + MO Center= 2.0D-16, -2.8D-17, -6.3D-19, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.602289 1 Ar dxz 15 0.636631 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.549981D-01 + MO Center= 1.7D-17, 4.3D-17, -7.2D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.698195 1 Ar dyz 15 -0.240640 1 Ar dxy + 16 0.218546 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.153334D+00 + MO Center= 2.3D-18, 4.5D-17, -5.1D-18, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.828478 1 Ar s 14 -2.024625 1 Ar dxx + 17 -2.024625 1 Ar dyy 19 -2.024625 1 Ar dzz + 4 0.913499 1 Ar s 2 0.673742 1 Ar s + 1 -0.194994 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.2s wall: 1.2s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 9 8 10 + overlap 1.000 1.000 0.827 0.740 0.856 1.000 0.877 0.844 0.965 0.987 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 14 16 17 18 19 + overlap 0.971 0.982 1.000 0.760 0.749 0.924 0.882 0.898 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.26E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.52E-2 2.60E-2 2.54E-2 2.54E-2 2.54E-2 2.54E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.12 0.12 0.13 0.13 0.13 0.13 2.57E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 2.60E-2 2.90E-2 3.20E-2 2.73E-2 2.82E-2 2.90E-2 5.27E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 3.70E-2 3.87E-2 4.00E-2 3.84E-2 3.91E-2 4.07E-2 7.41E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.20E-2 1.70E-2 2.10E-2 1.69E-2 1.75E-2 1.87E-2 3.39E-4 0.0 0.0 0.0 +dft:excf 40 47 55 7.00E-3 9.25E-3 1.10E-2 9.61E-3 1.01E-2 1.07E-2 1.95E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.09E-4 7.11E-4 7.13E-4 6.48E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.86E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.66E-4 9.68E-4 9.70E-4 9.70E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.38E-3 3.38E-3 3.38E-3 6.75E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.12 0.12 0.13 0.13 0.13 0.13 2.59E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 2.13E-3 2.20E-3 2.22E-3 2.92E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 8.00E-3 1.00E-2 9.64E-3 9.67E-3 9.69E-3 9.69E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft:total 1 1 1 0.17 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.071730 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 0.576727 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F T T 0.000000 1.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -29908,12 +51792,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + KT2 Method XC Functional + Slater Exchange Functional 1.072 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 0.577 local + Grid Information ---------------- Grid used for XC integration: medium @@ -29925,7 +51811,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -29940,7 +51826,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -29949,17 +51835,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 KT2 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -29968,191 +51849,466 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 19.9 + Time prior to 1st pass: 19.9 - Time after variat. SCF: 139.3 - Time prior to 1st pass: 139.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -531.1023505924 -5.31D+02 1.04D-02 5.82D-02 139.5 - d= 0,ls=0.0,diis 2 -531.1031446845 -7.94D-04 6.09D-03 5.75D-03 139.7 - d= 0,ls=0.0,diis 3 -531.1036632902 -5.19D-04 2.12D-03 1.60D-03 139.9 - d= 0,ls=0.0,diis 4 -531.1038713683 -2.08D-04 1.74D-05 9.45D-08 140.2 - d= 0,ls=0.0,diis 5 -531.1038713827 -1.44D-08 3.19D-07 3.78D-11 140.4 + d= 0,ls=0.0,diis 1 -531.1023505801 -5.31D+02 5.21D-03 1.46D-02 19.9 + 5.21D-03 1.46D-02 + d= 0,ls=0.0,diis 2 -531.1031446721 -7.94D-04 3.04D-03 1.44D-03 19.9 + 3.04D-03 1.44D-03 + d= 0,ls=0.0,diis 3 -531.1036632899 -5.19D-04 1.06D-03 4.01D-04 19.9 + 1.06D-03 4.01D-04 + d= 0,ls=0.0,diis 4 -531.1038713679 -2.08D-04 8.71D-06 2.36D-08 20.0 + 8.71D-06 2.36D-08 + d= 0,ls=0.0,diis 5 -531.1038713822 -1.44D-08 1.60D-07 9.44D-12 20.0 + 1.60D-07 9.44D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -531.103871382675 - One electron energy = -728.601856304012 - Coulomb energy = 232.034971261122 - Exchange-Corr. energy = -34.536986339784 + Total DFT energy = -531.103871382248 + One electron energy = -728.601856302671 + Coulomb energy = 232.034971260097 + Exchange-Corr. energy = -34.536986339674 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 18.000000112004 + Numeric. integr. density = 18.000000112005 - Total iterative time = 1.1s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.151430D+02 - MO Center= 1.8D-18, -1.5D-18, -1.1D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.151430D+02 + MO Center= -2.7D-18, 1.2D-18, -3.0D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997157 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.102597D+01 - MO Center= -2.3D-17, -4.4D-17, -2.3D-16, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.102597D+01 + MO Center= -2.1D-17, -7.6D-17, -5.1D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.053076 1 Ar s 1 -0.311633 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.598352D+00 - MO Center= 6.9D-17, -2.0D-17, 6.0D-17, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-8.598352D+00 + MO Center= -9.4D-18, -2.7D-17, -4.1D-18, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.731072 1 Ar px 6 -0.556083 1 Ar py - 7 0.390259 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-8.598352D+00 - MO Center= -9.6D-18, 7.9D-17, 1.6D-16, r^2= 4.9D-02 + 7 0.757094 1 Ar pz 5 -0.629272 1 Ar px + 6 -0.163774 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.598352D+00 + MO Center= 6.5D-17, -2.3D-17, 1.1D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.851038 1 Ar pz 6 0.517758 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-8.598352D+00 - MO Center= -3.1D-17, -3.6D-17, 1.2D-17, r^2= 4.9D-02 + 5 0.772754 1 Ar px 7 0.598998 1 Ar pz + 6 -0.200121 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.598352D+00 + MO Center= 8.8D-19, 1.0D-16, 1.6D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.676663 1 Ar px 6 0.647066 1 Ar py - 7 -0.345584 1 Ar pz - - Vector 6 Occ=2.000000D+00 E=-8.952758D-01 - MO Center= 2.0D-16, 2.8D-16, 1.1D-16, r^2= 6.4D-01 + 6 0.963912 1 Ar py 7 0.252994 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-8.952758D-01 + MO Center= -3.2D-17, 6.0D-18, -3.4D-16, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.665086 1 Ar s 4 0.440713 1 Ar s 2 0.394135 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-3.813754D-01 - MO Center= -2.6D-17, -4.1D-16, -1.2D-16, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-3.813754D-01 + MO Center= 4.6D-17, -3.4D-17, -1.9D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.815257 1 Ar py 12 0.329181 1 Ar py - 6 -0.314497 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-3.813754D-01 - MO Center= -2.3D-16, 4.2D-17, -1.6D-16, r^2= 9.3D-01 + 8 0.783389 1 Ar px 11 0.316313 1 Ar px + 5 -0.302203 1 Ar px 9 0.234297 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.813754D-01 + MO Center= 2.0D-17, 8.4D-17, -4.1D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.593426 1 Ar pz 8 0.559007 1 Ar px - 13 0.239611 1 Ar pz 7 -0.228922 1 Ar pz - 11 0.225713 1 Ar px 5 -0.215645 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-3.813754D-01 - MO Center= 2.4D-16, -2.9D-17, -2.4D-16, r^2= 9.3D-01 + 9 0.742281 1 Ar py 12 0.299715 1 Ar py + 6 -0.286345 1 Ar py 10 0.254747 1 Ar pz + 8 -0.231419 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-3.813754D-01 + MO Center= -3.4D-17, -2.4D-16, 1.8D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.595552 1 Ar px 10 -0.561026 1 Ar pz - 11 0.240469 1 Ar px 5 -0.229743 1 Ar px - 13 -0.226528 1 Ar pz 7 0.216424 1 Ar pz - + 10 0.776980 1 Ar pz 13 0.313725 1 Ar pz + 7 -0.299731 1 Ar pz 9 -0.252103 1 Ar py + Vector 10 Occ=0.000000D+00 E= 3.935588D-01 - MO Center= -1.2D-17, -6.2D-16, 2.7D-15, r^2= 2.5D+00 + MO Center= 1.2D-16, -1.3D-16, 9.9D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.183277 1 Ar pz 10 -1.035089 1 Ar pz - 7 0.286693 1 Ar pz 12 -0.263694 1 Ar py - 9 0.230670 1 Ar py - + 11 1.156492 1 Ar px 8 -1.011659 1 Ar px + 12 -0.310392 1 Ar py 5 0.280203 1 Ar px + 9 0.271520 1 Ar py 13 -0.190274 1 Ar pz + 10 0.166445 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 3.935588D-01 - MO Center= 3.4D-16, 4.1D-15, 8.3D-16, r^2= 2.5D+00 + MO Center= -1.3D-15, -2.9D-15, -2.4D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.179670 1 Ar py 9 -1.031934 1 Ar py - 6 0.285819 1 Ar py 13 0.261315 1 Ar pz - 10 -0.228590 1 Ar pz - + 12 0.920456 1 Ar py 9 -0.805183 1 Ar py + 13 0.701042 1 Ar pz 10 -0.613248 1 Ar pz + 11 0.362383 1 Ar px 8 -0.317000 1 Ar px + 6 0.223015 1 Ar py 7 0.169854 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 3.935588D-01 - MO Center= 7.0D-16, -2.7D-17, -1.7D-16, r^2= 2.5D+00 + MO Center= -4.5D-17, -6.3D-16, 8.9D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.208124 1 Ar px 8 -1.056825 1 Ar px - 5 0.292713 1 Ar px - + 13 0.970751 1 Ar pz 10 -0.849179 1 Ar pz + 12 -0.725561 1 Ar py 9 0.634695 1 Ar py + 7 0.235200 1 Ar pz 6 -0.175794 1 Ar py + Vector 13 Occ=0.000000D+00 E= 4.863121D-01 - MO Center= -1.3D-15, -3.4D-15, -3.5D-15, r^2= 1.7D+00 + MO Center= 1.2D-15, 3.6D-15, 1.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.958980 1 Ar s 3 -1.332846 1 Ar s 14 -0.253298 1 Ar dxx 17 -0.253298 1 Ar dyy 19 -0.253298 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.551777D-01 - MO Center= -1.2D-16, 2.1D-18, 3.2D-16, r^2= 5.8D-01 + MO Center= 2.7D-16, 2.6D-16, 1.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.696190 1 Ar dxz 18 -0.329877 1 Ar dyz - + 15 1.630374 1 Ar dxy 16 0.518356 1 Ar dxz + 18 0.267485 1 Ar dyz + Vector 15 Occ=0.000000D+00 E= 8.551777D-01 - MO Center= 5.5D-17, -7.4D-17, -4.1D-18, r^2= 5.8D-01 + MO Center= 1.1D-16, -4.9D-17, 3.2D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.725781 1 Ar dxy - + 19 0.990405 1 Ar dzz 14 -0.607566 1 Ar dxx + 17 -0.382839 1 Ar dyy + Vector 16 Occ=0.000000D+00 E= 8.551777D-01 - MO Center= -5.2D-17, -2.5D-16, -2.5D-17, r^2= 5.8D-01 + MO Center= -1.5D-17, -8.4D-17, 1.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.689066 1 Ar dyz 16 0.323898 1 Ar dxz - + 17 0.916683 1 Ar dyy 14 -0.792199 1 Ar dxx + 18 -0.169866 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 8.551777D-01 - MO Center= -5.5D-17, 2.1D-17, 6.8D-17, r^2= 5.8D-01 + MO Center= 2.0D-16, 5.9D-17, 1.0D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.989914 1 Ar dyy 14 -0.572163 1 Ar dxx - 19 -0.417750 1 Ar dzz 18 0.183538 1 Ar dyz - + 16 1.613894 1 Ar dxz 15 -0.559407 1 Ar dxy + 18 0.285524 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 8.551777D-01 - MO Center= -1.1D-16, 1.5D-17, -1.7D-16, r^2= 5.8D-01 + MO Center= -9.5D-17, 2.2D-16, 4.6D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.905734 1 Ar dzz 14 -0.818982 1 Ar dxx - + 18 1.676690 1 Ar dyz 16 -0.355120 1 Ar dxz + 15 -0.158437 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.136227D+00 - MO Center= 3.6D-17, 1.0D-16, 3.2D-17, r^2= 6.5D-01 + MO Center= -1.5D-17, 3.1D-18, 2.2D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.823778 1 Ar s 14 -2.025200 1 Ar dxx 17 -2.025200 1 Ar dyy 19 -2.025200 1 Ar dzz 4 0.917274 1 Ar s 2 0.670722 1 Ar s 1 -0.193665 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.151430D+02 + MO Center= -3.6D-19, 1.2D-18, -2.0D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997157 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.102597D+01 + MO Center= -2.0D-17, -4.8D-17, 4.0D-17, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.053076 1 Ar s 1 -0.311633 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.598352D+00 + MO Center= 4.9D-18, -4.6D-20, 1.1D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.752153 1 Ar px 7 0.611348 1 Ar pz + 6 0.237728 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.598352D+00 + MO Center= -1.3D-17, 9.7D-17, 1.3D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.968743 1 Ar py 7 -0.175361 1 Ar pz + 5 -0.163651 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.598352D+00 + MO Center= 4.7D-17, -1.9D-18, -4.9D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.769089 1 Ar pz 5 -0.635200 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-8.952758D-01 + MO Center= -1.6D-16, -7.0D-17, -6.3D-16, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.665086 1 Ar s 4 0.440713 1 Ar s + 2 0.394135 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-3.813754D-01 + MO Center= -1.1D-16, 8.6D-17, 1.0D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.798741 1 Ar py 12 0.322512 1 Ar py + 6 -0.308126 1 Ar py 10 -0.175887 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-3.813754D-01 + MO Center= 3.2D-16, -2.8D-17, 6.3D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.744707 1 Ar px 10 0.334763 1 Ar pz + 11 0.300694 1 Ar px 5 -0.287281 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-3.813754D-01 + MO Center= -1.7D-16, -8.0D-17, 3.1D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.725555 1 Ar pz 8 -0.338134 1 Ar px + 13 0.292961 1 Ar pz 7 -0.279893 1 Ar pz + 9 0.169316 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 3.935588D-01 + MO Center= -2.9D-15, -1.2D-16, -4.5D-18, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.211742 1 Ar px 8 -1.059990 1 Ar px + 5 0.293589 1 Ar px + + Vector 11 Occ=0.000000D+00 E= 3.935588D-01 + MO Center= 3.1D-17, -1.8D-15, 5.8D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.168402 1 Ar py 9 -1.022077 1 Ar py + 13 -0.321187 1 Ar pz 6 0.283089 1 Ar py + 10 0.280963 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 3.935588D-01 + MO Center= 6.2D-17, -7.3D-16, -2.0D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.169097 1 Ar pz 10 -1.022685 1 Ar pz + 12 0.321291 1 Ar py 7 0.283257 1 Ar pz + 9 -0.281055 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 4.863121D-01 + MO Center= 2.9D-15, 2.7D-15, 1.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.958980 1 Ar s 3 -1.332846 1 Ar s + 14 -0.253298 1 Ar dxx 17 -0.253298 1 Ar dyy + 19 -0.253298 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.551777D-01 + MO Center= -3.3D-17, -2.8D-16, -8.6D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.869238 1 Ar dyy 19 -0.840117 1 Ar dzz + 15 0.263341 1 Ar dxy + + Vector 15 Occ=0.000000D+00 E= 8.551777D-01 + MO Center= 2.4D-16, -2.7D-17, 1.3D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.642931 1 Ar dxy 16 -0.406470 1 Ar dxz + 18 0.246902 1 Ar dyz + + Vector 16 Occ=0.000000D+00 E= 8.551777D-01 + MO Center= -1.4D-17, 2.1D-17, 1.2D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.996785 1 Ar dxx 19 -0.524023 1 Ar dzz + 17 -0.472762 1 Ar dyy + + Vector 17 Occ=0.000000D+00 E= 8.551777D-01 + MO Center= 6.0D-17, 2.9D-17, 1.5D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.675909 1 Ar dxz 15 0.396301 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.551777D-01 + MO Center= -5.0D-18, 1.9D-16, -2.1D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.708984 1 Ar dyz 15 -0.270175 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.136227D+00 + MO Center= -6.9D-17, -2.0D-17, -2.1D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.823778 1 Ar s 14 -2.025200 1 Ar dxx + 17 -2.025200 1 Ar dyy 19 -2.025200 1 Ar dzz + 4 0.917274 1 Ar s 2 0.670722 1 Ar s + 1 -0.193665 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.2s wall: 1.2s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 7 9 10 + overlap 1.000 1.000 0.981 0.903 0.884 1.000 0.904 0.811 0.755 0.946 + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 15 14 16 17 18 19 + overlap 0.758 0.788 1.000 0.846 0.765 0.772 0.840 0.979 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.25E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.50E-2 2.53E-2 2.53E-2 2.53E-2 2.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.12 0.13 0.13 0.13 0.13 0.13 2.58E-2 0.0 0.0 0.0 +dft:xcrho 30 47 60 2.60E-2 2.92E-2 3.20E-2 2.75E-2 2.83E-2 2.90E-2 4.84E-4 0.0 0.0 0.0 +dft:tabcd 30 47 60 3.70E-2 3.95E-2 4.20E-2 3.69E-2 3.90E-2 4.07E-2 6.79E-4 0.0 0.0 0.0 +dft:ebf 30 47 60 1.40E-2 1.65E-2 1.80E-2 1.70E-2 1.76E-2 1.87E-2 3.11E-4 0.0 0.0 0.0 +dft:excf 30 47 60 8.00E-3 9.25E-3 1.00E-2 9.73E-3 1.01E-2 1.07E-2 1.79E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 7.11E-4 7.13E-4 7.16E-4 6.51E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.81E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 9.72E-4 9.73E-4 9.74E-4 9.74E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 3.50E-3 4.00E-3 3.38E-3 3.38E-3 3.38E-3 6.76E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.12 0.13 0.13 0.13 0.13 0.13 2.59E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.00E-3 1.00E-3 2.12E-3 2.19E-3 2.21E-3 2.91E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 8.00E-3 9.00E-3 9.51E-3 9.54E-3 9.56E-3 9.56E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.16 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft:total 1 1 1 0.17 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F T T F 0.000000 0.720000 + 29 F F F F T 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 T T F F F 1.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -30170,12 +52326,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + M05 metaGGA Exchange Functional 0.720 + M05 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -30187,7 +52345,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -30202,7 +52360,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -30211,18 +52369,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 M05 (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -30231,196 +52383,469 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 20.0 + Time prior to 1st pass: 20.0 - Time after variat. SCF: 140.5 - Time prior to 1st pass: 140.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4844631783 -5.27D+02 6.64D-03 7.26D-02 140.8 - d= 0,ls=0.0,diis 2 -527.4863953730 -1.93D-03 3.53D-03 1.64D-03 141.0 - d= 0,ls=0.0,diis 3 -527.4865535527 -1.58D-04 1.30D-03 6.53D-04 141.3 - d= 0,ls=0.0,diis 4 -527.4866344880 -8.09D-05 1.24D-05 5.53D-08 141.5 - d= 0,ls=0.0,diis 5 -527.4866344949 -6.90D-09 3.37D-07 2.89D-11 141.8 + d= 0,ls=0.0,diis 1 -527.4844631644 -5.27D+02 3.32D-03 1.82D-02 20.1 + 3.32D-03 1.82D-02 + d= 0,ls=0.0,diis 2 -527.4863953591 -1.93D-03 1.76D-03 4.11D-04 20.1 + 1.76D-03 4.11D-04 + d= 0,ls=0.0,diis 3 -527.4865535524 -1.58D-04 6.51D-04 1.63D-04 20.2 + 6.51D-04 1.63D-04 + d= 0,ls=0.0,diis 4 -527.4866344876 -8.09D-05 6.20D-06 1.38D-08 20.2 + 6.20D-06 1.38D-08 + d= 0,ls=0.0,diis 5 -527.4866344946 -6.91D-09 1.68D-07 7.23D-12 20.2 + 1.68D-07 7.23D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.486634494936 - One electron energy = -728.375499752578 - Coulomb energy = 231.773118600405 - Exchange-Corr. energy = -30.884253342763 + Total DFT energy = -527.486634494553 + One electron energy = -728.375499751789 + Coulomb energy = 231.773118599982 + Exchange-Corr. energy = -30.884253342747 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000110857 - Total iterative time = 1.3s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.151825D+02 - MO Center= -3.0D-18, 2.8D-19, 1.8D-19, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.151825D+02 + MO Center= -5.4D-19, 3.2D-18, -3.9D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996454 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.123715D+01 - MO Center= 2.1D-16, 9.7D-17, 3.2D-16, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.123715D+01 + MO Center= 1.3D-16, 6.5D-17, 1.0D-16, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.048014 1 Ar s 1 -0.311665 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.727550D+00 - MO Center= -1.5D-16, 7.6D-17, 1.2D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.727550D+00 + MO Center= -1.6D-16, -1.0D-16, -5.1D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.904162 1 Ar px 6 -0.417280 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-8.727550D+00 - MO Center= -9.3D-17, -1.6D-16, -3.5D-16, r^2= 5.0D-02 + 5 0.838522 1 Ar px 6 0.415628 1 Ar py + 7 0.340245 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.727550D+00 + MO Center= -2.5D-18, 3.0D-17, -1.5D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.894933 1 Ar pz 6 0.396959 1 Ar py - 5 0.182076 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-8.727550D+00 - MO Center= -1.8D-17, -3.9D-17, -6.9D-18, r^2= 5.0D-02 + 7 0.822607 1 Ar pz 6 -0.558296 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.727550D+00 + MO Center= 1.9D-17, -6.1D-18, -7.1D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.812363 1 Ar py 7 -0.436723 1 Ar pz - 5 0.375462 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-9.927978D-01 - MO Center= 8.5D-16, 4.9D-16, 6.0D-16, r^2= 6.5D-01 + 6 0.712173 1 Ar py 5 -0.534096 1 Ar px + 7 0.446300 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-9.927978D-01 + MO Center= 2.9D-17, 7.7D-17, 2.2D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.642456 1 Ar s 4 0.444063 1 Ar s 2 0.394769 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.376351D-01 - MO Center= -3.4D-16, 2.1D-16, 8.2D-17, r^2= 9.2D-01 + + Vector 7 Occ=1.000000D+00 E=-4.376351D-01 + MO Center= -1.5D-17, 6.5D-17, 1.3D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.750949 1 Ar px 9 -0.328452 1 Ar py - 11 0.301114 1 Ar px 5 -0.293022 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-4.376351D-01 - MO Center= -1.8D-16, -2.0D-16, 2.4D-16, r^2= 9.2D-01 + 9 0.773022 1 Ar py 12 0.309965 1 Ar py + 6 -0.301635 1 Ar py 8 -0.208264 1 Ar px + 10 -0.175726 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-4.376351D-01 + MO Center= -2.4D-17, -5.2D-17, -2.2D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.700353 1 Ar py 8 0.307700 1 Ar px - 10 -0.294352 1 Ar pz 12 0.280827 1 Ar py - 6 -0.273279 1 Ar py - - Vector 9 Occ=2.000000D+00 E=-4.376351D-01 - MO Center= -5.7D-17, -2.2D-16, -7.5D-16, r^2= 9.2D-01 + 10 0.701879 1 Ar pz 8 0.340618 1 Ar px + 13 0.281438 1 Ar pz 7 -0.273875 1 Ar pz + 9 0.251321 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-4.376351D-01 + MO Center= -1.7D-16, 3.4D-17, 5.6D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.764958 1 Ar pz 13 0.306732 1 Ar pz - 7 -0.298488 1 Ar pz 9 0.271002 1 Ar py - + 8 0.715837 1 Ar px 10 -0.385102 1 Ar pz + 11 0.287035 1 Ar px 5 -0.279321 1 Ar px + 13 -0.154418 1 Ar pz 7 0.150267 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 4.504696D-01 - MO Center= 8.2D-16, -6.2D-17, 2.2D-15, r^2= 2.5D+00 + MO Center= -2.0D-16, -1.2D-16, -1.1D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.137785 1 Ar pz 10 -0.993808 1 Ar pz - 11 0.419816 1 Ar px 8 -0.366692 1 Ar px - 7 0.278259 1 Ar pz - + 13 1.201836 1 Ar pz 10 -1.049754 1 Ar pz + 7 0.293923 1 Ar pz 11 0.161109 1 Ar px + Vector 11 Occ=0.000000D+00 E= 4.504696D-01 - MO Center= -1.3D-15, -7.3D-18, 5.4D-16, r^2= 2.5D+00 + MO Center= 7.0D-16, 4.6D-18, -7.0D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.135139 1 Ar px 8 -0.991497 1 Ar px - 13 -0.417338 1 Ar pz 10 0.364527 1 Ar pz - 5 0.277611 1 Ar px - + 11 1.199146 1 Ar px 8 -1.047405 1 Ar px + 5 0.293265 1 Ar px 13 -0.162658 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 4.504696D-01 - MO Center= -1.8D-16, 2.2D-15, 6.9D-17, r^2= 2.5D+00 + MO Center= -1.7D-17, 1.1D-16, 9.7D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.209283 1 Ar py 9 -1.056259 1 Ar py - 6 0.295744 1 Ar py - + 12 1.209805 1 Ar py 9 -1.056715 1 Ar py + 6 0.295872 1 Ar py + Vector 13 Occ=0.000000D+00 E= 5.606623D-01 - MO Center= 7.1D-16, -1.7D-15, -2.7D-15, r^2= 1.7D+00 + MO Center= -7.2D-16, -8.9D-17, 1.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.962886 1 Ar s 3 -1.311860 1 Ar s 14 -0.265748 1 Ar dxx 17 -0.265748 1 Ar dyy 19 -0.265748 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.283911D-01 - MO Center= -4.8D-16, -2.0D-16, -6.8D-17, r^2= 5.8D-01 + MO Center= -4.3D-17, 8.1D-17, -2.7D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.916264 1 Ar dxx 17 -0.588821 1 Ar dyy - 16 -0.511958 1 Ar dxz 19 -0.327443 1 Ar dzz - 15 -0.313491 1 Ar dxy 18 -0.229535 1 Ar dyz - + 19 0.980833 1 Ar dzz 17 -0.655934 1 Ar dyy + 14 -0.324899 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 9.283911D-01 - MO Center= -2.8D-16, -1.7D-17, -1.4D-17, r^2= 5.8D-01 + MO Center= 8.8D-17, -7.1D-17, -3.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.418214 1 Ar dxy 16 -0.814578 1 Ar dxz - 18 0.560838 1 Ar dyz - + 16 0.987865 1 Ar dxz 14 0.709493 1 Ar dxx + 17 -0.575241 1 Ar dyy 18 -0.561246 1 Ar dyz + Vector 16 Occ=0.000000D+00 E= 9.283911D-01 - MO Center= 1.1D-16, -7.4D-17, -2.0D-16, r^2= 5.8D-01 + MO Center= -1.2D-16, 8.4D-17, 6.9D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.210251 1 Ar dyz 15 -0.915239 1 Ar dxy - 16 -0.785617 1 Ar dxz 14 -0.157192 1 Ar dxx - + 16 1.224087 1 Ar dxz 14 -0.616443 1 Ar dxx + 17 0.475721 1 Ar dyy 18 -0.467497 1 Ar dyz + 15 -0.175575 1 Ar dxy + Vector 17 Occ=0.000000D+00 E= 9.283911D-01 - MO Center= -1.0D-16, -6.2D-17, -1.2D-16, r^2= 5.8D-01 + MO Center= -2.1D-17, 1.8D-16, -2.3D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.206699 1 Ar dxz 18 1.072675 1 Ar dyz - 14 0.326004 1 Ar dxx 17 -0.238108 1 Ar dyy - 15 0.227699 1 Ar dxy - + 18 1.448062 1 Ar dyz 16 0.699795 1 Ar dxz + 15 0.640150 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 9.283911D-01 - MO Center= 3.5D-17, -8.9D-17, -1.8D-16, r^2= 5.8D-01 + MO Center= 8.9D-17, 2.4D-16, -4.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.933304 1 Ar dzz 17 -0.769748 1 Ar dyy - 14 -0.163556 1 Ar dxx - + 15 1.597474 1 Ar dxy 18 -0.607904 1 Ar dyz + 16 -0.186188 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.217586D+00 - MO Center= -4.6D-17, -5.8D-17, -7.9D-17, r^2= 6.4D-01 + MO Center= 1.6D-17, -3.3D-17, 2.2D-17, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.835160 1 Ar s 14 -2.023683 1 Ar dxx 17 -2.023683 1 Ar dyy 19 -2.023683 1 Ar dzz 4 0.907267 1 Ar s 2 0.678198 1 Ar s 1 -0.197006 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.151825D+02 + MO Center= -2.4D-19, 1.6D-19, 1.4D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996454 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.123715D+01 + MO Center= 9.3D-17, 9.8D-17, 2.0D-17, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.048014 1 Ar s 1 -0.311665 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.727550D+00 + MO Center= -9.6D-17, -9.1D-17, -8.8D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.754335 1 Ar pz 5 0.482590 1 Ar px + 6 0.435565 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.727550D+00 + MO Center= -5.3D-17, 4.3D-18, 3.2D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.866444 1 Ar px 7 -0.364538 1 Ar pz + 6 -0.328662 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.727550D+00 + MO Center= -1.5D-17, -6.6D-17, 3.6D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.833004 1 Ar py 7 -0.538259 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-9.927978D-01 + MO Center= 6.1D-17, 3.1D-16, 1.7D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.642456 1 Ar s 4 0.444063 1 Ar s + 2 0.394769 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.376351D-01 + MO Center= -6.5D-18, -2.6D-16, -2.6D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.765307 1 Ar py 12 0.306871 1 Ar py + 6 -0.298624 1 Ar py 10 0.275546 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-4.376351D-01 + MO Center= -5.7D-17, 1.1D-16, -2.1D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.642351 1 Ar px 10 0.500119 1 Ar pz + 11 0.257569 1 Ar px 5 -0.250647 1 Ar px + 13 0.200537 1 Ar pz 7 -0.195147 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-4.376351D-01 + MO Center= -1.6D-17, 1.1D-16, 1.1D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.588025 1 Ar pz 8 -0.499004 1 Ar px + 9 -0.277559 1 Ar py 13 0.235785 1 Ar pz + 7 -0.229448 1 Ar pz 11 -0.200090 1 Ar px + 5 0.194712 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 4.504696D-01 + MO Center= -2.2D-16, -6.3D-17, 3.7D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.122438 1 Ar pz 10 -0.980403 1 Ar pz + 11 -0.382664 1 Ar px 8 0.334241 1 Ar px + 7 0.274505 1 Ar pz 12 -0.254655 1 Ar py + 9 0.222430 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 4.504696D-01 + MO Center= -6.3D-16, -2.5D-17, -1.5D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.142130 1 Ar px 8 -0.997603 1 Ar px + 13 0.403500 1 Ar pz 10 -0.352441 1 Ar pz + 5 0.279321 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.504696D-01 + MO Center= -1.3D-16, 1.1D-15, 2.3D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.184239 1 Ar py 9 -1.034384 1 Ar py + 6 0.289620 1 Ar py 13 0.220156 1 Ar pz + 10 -0.192297 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 5.606623D-01 + MO Center= 1.0D-15, -1.0D-15, -1.7D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.962886 1 Ar s 3 -1.311860 1 Ar s + 14 -0.265748 1 Ar dxx 17 -0.265748 1 Ar dyy + 19 -0.265748 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.283911D-01 + MO Center= 1.1D-16, -1.8D-16, 1.5D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.948393 1 Ar dxx 17 -0.745797 1 Ar dyy + 19 -0.202597 1 Ar dzz + + Vector 15 Occ=0.000000D+00 E= 9.283911D-01 + MO Center= 4.9D-17, 2.1D-16, -1.8D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.978795 1 Ar dzz 17 -0.664070 1 Ar dyy + 14 -0.314726 1 Ar dxx + + Vector 16 Occ=0.000000D+00 E= 9.283911D-01 + MO Center= 5.1D-17, 1.0D-16, -6.7D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.465486 1 Ar dyz 15 -0.915957 1 Ar dxy + + Vector 17 Occ=0.000000D+00 E= 9.283911D-01 + MO Center= -4.9D-18, -7.1D-18, -1.7D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.649045 1 Ar dxz 15 0.402122 1 Ar dxy + 18 0.341892 1 Ar dyz + + Vector 18 Occ=0.000000D+00 E= 9.283911D-01 + MO Center= 8.7D-17, -9.1D-17, 5.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.412261 1 Ar dxy 18 0.855720 1 Ar dyz + 16 -0.521587 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.217586D+00 + MO Center= -1.5D-17, 4.0D-18, -1.0D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.835160 1 Ar s 14 -2.023683 1 Ar dxx + 17 -2.023683 1 Ar dyy 19 -2.023683 1 Ar dzz + 4 0.907267 1 Ar s 2 0.678198 1 Ar s + 1 -0.197006 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.4s wall: 1.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 8 9 10 + overlap 1.000 1.000 0.849 0.921 0.867 1.000 0.840 0.813 0.912 0.870 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 14 14 17 16 19 + overlap 0.890 0.980 1.000 0.999 0.741 0.651 0.636 0.774 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.25E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.40E-2 2.50E-2 2.56E-2 2.56E-2 2.57E-2 2.57E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.19 0.20 0.20 0.20 0.20 0.20 4.01E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 6.30E-2 6.70E-2 7.00E-2 6.65E-2 6.81E-2 6.92E-2 1.26E-3 0.0 0.0 0.0 +dft:tabcd 40 47 55 4.20E-2 4.45E-2 4.80E-2 4.27E-2 4.38E-2 4.66E-2 8.47E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.30E-2 1.40E-2 1.50E-2 1.72E-2 1.77E-2 1.87E-2 3.40E-4 0.0 0.0 0.0 +dft:excf 40 47 55 3.10E-2 3.37E-2 3.60E-2 3.31E-2 3.44E-2 3.61E-2 6.56E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 7.16E-4 7.18E-4 7.21E-4 6.56E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.92E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 9.72E-4 9.73E-4 9.74E-4 9.74E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 3.38E-3 3.38E-3 3.39E-3 6.77E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.19 0.20 0.20 0.20 0.20 0.20 4.02E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.00E-3 4.00E-3 2.14E-3 2.21E-3 2.23E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 7.75E-3 1.00E-2 9.57E-3 9.61E-3 9.62E-3 9.62E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.23 0.24 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 +dft:total 1 1 1 0.24 0.25 0.25 0.25 0.25 0.25 0.25 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 9.42D-05s + + + Task times cpu: 0.2s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.560000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F T T F 0.000000 0.440000 + 30 F F F F T 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 T T F F F 1.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -30438,12 +52863,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.560 + M05-2X metaGGA Exchange Functional 0.440 + M05-2X Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -30455,7 +52882,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -30470,7 +52897,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -30479,18 +52906,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.56000000 Hartree-Fock Exchange - 1.00000000 M05-2X (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -30499,198 +52920,479 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 20.3 + Time prior to 1st pass: 20.3 - Time after variat. SCF: 141.9 - Time prior to 1st pass: 141.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4645760411 -5.27D+02 6.49D-03 1.48D-01 142.2 - d= 0,ls=0.0,diis 2 -527.4672390526 -2.66D-03 8.23D-04 1.65D-04 142.5 - d= 0,ls=0.0,diis 3 -527.4672524868 -1.34D-05 3.17D-04 3.03D-05 142.7 - d= 0,ls=0.0,diis 4 -527.4672558101 -3.32D-06 3.98D-05 6.65D-07 143.0 - d= 0,ls=0.0,diis 5 -527.4672558846 -7.45D-08 5.56D-07 8.72D-11 143.2 + d= 0,ls=0.0,diis 1 -527.4645760435 -5.27D+02 3.24D-03 3.70D-02 20.3 + 3.24D-03 3.70D-02 + d= 0,ls=0.0,diis 2 -527.4672390550 -2.66D-03 4.12D-04 4.13D-05 20.4 + 4.12D-04 4.13D-05 + d= 0,ls=0.0,diis 3 -527.4672524886 -1.34D-05 1.59D-04 7.58D-06 20.4 + 1.59D-04 7.58D-06 + d= 0,ls=0.0,diis 4 -527.4672558119 -3.32D-06 1.99D-05 1.66D-07 20.4 + 1.99D-05 1.66D-07 + d= 0,ls=0.0,diis 5 -527.4672558864 -7.45D-08 2.78D-07 2.18D-11 20.5 + 2.78D-07 2.18D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.467255884556 - One electron energy = -728.096454778414 - Coulomb energy = 231.469825309071 - Exchange-Corr. energy = -30.840626415214 + Total DFT energy = -527.467255886397 + One electron energy = -728.096454776197 + Coulomb energy = 231.469825307124 + Exchange-Corr. energy = -30.840626417324 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000115131 - Total iterative time = 1.3s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.164141D+02 - MO Center= -2.0D-18, -1.9D-18, -1.4D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.164141D+02 + MO Center= 2.3D-18, 1.1D-18, -1.4D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996251 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.151096D+01 - MO Center= -7.5D-18, 9.5D-17, -1.6D-16, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.151096D+01 + MO Center= -3.6D-17, -5.8D-17, -3.5D-18, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.045439 1 Ar s 1 -0.311321 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.036927D+00 - MO Center= 6.1D-17, -3.7D-17, 3.9D-17, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-9.036927D+00 + MO Center= 4.3D-17, 1.8D-17, 3.6D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.869721 1 Ar px 6 -0.344621 1 Ar py - 7 0.344550 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-9.036927D+00 - MO Center= -4.4D-17, -3.7D-17, 1.1D-16, r^2= 4.9D-02 + 5 0.641120 1 Ar px 7 0.598087 1 Ar pz + 6 0.474500 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-9.036927D+00 + MO Center= 1.8D-17, 1.3D-17, -4.2D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.845560 1 Ar pz 5 -0.446649 1 Ar px - 6 -0.281824 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-9.036927D+00 - MO Center= -2.0D-17, -3.9D-17, -1.4D-17, r^2= 4.9D-02 + 5 0.738971 1 Ar px 7 -0.641797 1 Ar pz + 6 -0.189502 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-9.036927D+00 + MO Center= 4.0D-18, -3.9D-18, -2.4D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.892023 1 Ar py 7 0.400257 1 Ar pz - 5 0.194891 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-1.076718D+00 - MO Center= -4.8D-16, -4.4D-16, -4.3D-16, r^2= 6.6D-01 + 6 0.856056 1 Ar py 7 -0.473584 1 Ar pz + 5 -0.191780 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.076718D+00 + MO Center= -1.7D-16, -2.9D-16, -9.1D-18, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.655072 1 Ar s 4 0.471423 1 Ar s 2 0.400729 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-5.021322D-01 - MO Center= 6.4D-16, 1.1D-15, 2.3D-16, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-5.021322D-01 + MO Center= 2.4D-16, 2.9D-16, 5.3D-18, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.689413 1 Ar py 8 0.401737 1 Ar px - 12 0.283568 1 Ar py 6 -0.267639 1 Ar py - 11 0.165241 1 Ar px 10 0.162003 1 Ar pz - 5 -0.155960 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-5.021322D-01 - MO Center= 4.3D-16, -2.0D-16, 1.5D-16, r^2= 9.3D-01 + 8 0.540291 1 Ar px 10 0.463279 1 Ar pz + 9 0.395457 1 Ar py 11 0.222231 1 Ar px + 5 -0.209748 1 Ar px 13 0.190555 1 Ar pz + 7 -0.179851 1 Ar pz 12 0.162658 1 Ar py + 6 -0.153522 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-5.021322D-01 + MO Center= 2.0D-17, 6.3D-17, 1.4D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.608610 1 Ar px 9 -0.431329 1 Ar py - 10 0.326309 1 Ar pz 11 0.250332 1 Ar px - 5 -0.236270 1 Ar px 12 -0.177413 1 Ar py - 6 0.167448 1 Ar py - - Vector 9 Occ=2.000000D+00 E=-5.021322D-01 - MO Center= -1.1D-16, -3.0D-17, 3.7D-16, r^2= 9.3D-01 + 8 0.606384 1 Ar px 10 -0.459049 1 Ar pz + 9 -0.290690 1 Ar py 11 0.249416 1 Ar px + 5 -0.235406 1 Ar px 13 -0.188815 1 Ar pz + 7 0.178209 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-5.021322D-01 + MO Center= -6.7D-17, 1.7D-16, -2.2D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.728153 1 Ar pz 8 -0.362118 1 Ar px - 13 0.299502 1 Ar pz 7 -0.282678 1 Ar pz - + 9 0.649647 1 Ar py 10 -0.487416 1 Ar pz + 12 0.267211 1 Ar py 6 -0.252201 1 Ar py + 13 -0.200483 1 Ar pz 7 0.189221 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 4.842591D-01 - MO Center= -4.7D-16, 5.4D-16, -2.3D-16, r^2= 2.5D+00 + MO Center= 3.1D-16, -2.2D-17, -2.9D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.836957 1 Ar py 9 -0.734993 1 Ar py - 11 -0.726072 1 Ar px 8 0.637617 1 Ar px - 13 -0.489215 1 Ar pz 10 0.429615 1 Ar pz - 6 0.205115 1 Ar py 5 -0.177940 1 Ar px - + 11 0.862068 1 Ar px 13 -0.841589 1 Ar pz + 8 -0.757045 1 Ar px 10 0.739061 1 Ar pz + 5 0.211269 1 Ar px 7 -0.206250 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 4.842591D-01 - MO Center= -3.3D-15, -3.0D-15, -4.2D-16, r^2= 2.5D+00 + MO Center= 3.7D-16, -5.5D-16, 2.7D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.885464 1 Ar px 12 0.821383 1 Ar py - 8 -0.777591 1 Ar px 9 -0.721316 1 Ar py - 5 0.217003 1 Ar px 6 0.201298 1 Ar py - + 12 0.981311 1 Ar py 9 -0.861760 1 Ar py + 11 -0.563576 1 Ar px 8 0.494917 1 Ar px + 13 -0.431765 1 Ar pz 10 0.379165 1 Ar pz + 6 0.240492 1 Ar py + Vector 12 Occ=0.000000D+00 E= 4.842591D-01 - MO Center= 8.8D-16, -6.3D-16, -2.1D-15, r^2= 2.5D+00 + MO Center= -2.2D-15, -2.4D-15, -2.5D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.104258 1 Ar pz 10 -0.969729 1 Ar pz - 11 -0.394692 1 Ar px 8 0.346608 1 Ar px - 12 0.303055 1 Ar py 7 0.270623 1 Ar pz - 9 -0.266135 1 Ar py - + 13 0.756516 1 Ar pz 12 0.698902 1 Ar py + 10 -0.664351 1 Ar pz 11 0.637362 1 Ar px + 9 -0.613756 1 Ar py 8 -0.559714 1 Ar px + 7 0.185401 1 Ar pz 6 0.171281 1 Ar py + 5 0.156200 1 Ar px + Vector 13 Occ=0.000000D+00 E= 5.830384D-01 - MO Center= 2.5D-15, 2.7D-15, 2.2D-15, r^2= 1.7D+00 + MO Center= 1.3D-15, 2.8D-15, 2.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.948812 1 Ar s 3 -1.357161 1 Ar s 14 -0.245466 1 Ar dxx 17 -0.245466 1 Ar dyy 19 -0.245466 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.003879D+00 - MO Center= -1.5D-16, 1.0D-16, -1.8D-17, r^2= 5.8D-01 + MO Center= 1.7D-16, 1.4D-17, -1.6D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.716575 1 Ar dxy 16 -0.226085 1 Ar dxz - + 14 0.879206 1 Ar dxx 19 -0.848397 1 Ar dzz + Vector 15 Occ=0.000000D+00 E= 1.003879D+00 - MO Center= -1.7D-16, 1.7D-16, 6.7D-17, r^2= 5.8D-01 + MO Center= 8.1D-18, -2.2D-17, -4.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.349410 1 Ar dxz 18 -1.066175 1 Ar dyz - 15 0.193507 1 Ar dxy - + 17 0.998435 1 Ar dyy 19 -0.527688 1 Ar dzz + 14 -0.470747 1 Ar dxx + Vector 16 Occ=0.000000D+00 E= 1.003879D+00 - MO Center= -6.2D-18, -1.2D-17, 1.3D-16, r^2= 5.8D-01 + MO Center= 1.1D-16, -1.6D-16, 1.3D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.359174 1 Ar dyz 16 1.062046 1 Ar dxz - + 16 1.475660 1 Ar dxz 18 -0.858979 1 Ar dyz + 15 -0.289826 1 Ar dxy + Vector 17 Occ=0.000000D+00 E= 1.003879D+00 - MO Center= 1.3D-16, -5.6D-17, -1.8D-16, r^2= 5.8D-01 + MO Center= -1.3D-16, 2.4D-17, 5.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.997068 1 Ar dzz 14 -0.529794 1 Ar dxx - 17 -0.467273 1 Ar dyy - + 15 1.584431 1 Ar dxy 18 -0.685233 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 1.003879D+00 - MO Center= 1.1D-16, -1.1D-16, 2.4D-18, r^2= 5.8D-01 + MO Center= 1.3D-16, 1.5D-16, -1.2D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.883872 1 Ar dyy 14 0.845953 1 Ar dxx - + 18 1.338171 1 Ar dyz 16 0.900838 1 Ar dxz + 15 0.625879 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.297601D+00 - MO Center= 2.8D-17, 2.2D-17, 5.8D-18, r^2= 6.6D-01 + MO Center= -1.7D-17, -2.5D-17, 1.0D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.817294 1 Ar s 14 -2.026297 1 Ar dxx 17 -2.026297 1 Ar dyy 19 -2.026297 1 Ar dzz 4 0.923662 1 Ar s 2 0.678613 1 Ar s 1 -0.196598 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.164141D+02 + MO Center= 2.6D-18, -2.9D-18, -1.1D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996251 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.151096D+01 + MO Center= 5.5D-17, -5.7D-17, -6.1D-17, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045439 1 Ar s 1 -0.311321 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.036927D+00 + MO Center= -3.2D-18, 1.7D-17, 7.3D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.910141 1 Ar pz 5 0.405246 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-9.036927D+00 + MO Center= -4.0D-18, 1.1D-18, -1.2D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.708702 1 Ar py 5 0.629628 1 Ar px + 7 -0.308549 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-9.036927D+00 + MO Center= -6.2D-17, 5.8D-17, 3.7D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.700230 1 Ar py 5 0.658208 1 Ar px + 7 -0.265204 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.076718D+00 + MO Center= -4.3D-16, -6.5D-17, 2.2D-16, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.655072 1 Ar s 4 0.471423 1 Ar s + 2 0.400729 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-5.021322D-01 + MO Center= 1.5D-16, 4.8D-16, -2.5D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.555823 1 Ar py 10 -0.449558 1 Ar pz + 8 0.389726 1 Ar px 12 0.228619 1 Ar py + 6 -0.215778 1 Ar py 13 -0.184911 1 Ar pz + 7 0.174525 1 Ar pz 11 0.160301 1 Ar px + 5 -0.151297 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-5.021322D-01 + MO Center= 3.2D-16, -7.3D-17, 1.4D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.647372 1 Ar px 10 0.490474 1 Ar pz + 11 0.266275 1 Ar px 5 -0.251318 1 Ar px + 13 0.201740 1 Ar pz 7 -0.190408 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-5.021322D-01 + MO Center= -2.9D-17, -1.9D-17, 6.6D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.592213 1 Ar py 10 0.469320 1 Ar pz + 8 -0.303235 1 Ar px 12 0.243587 1 Ar py + 6 -0.229905 1 Ar py 13 0.193039 1 Ar pz + 7 -0.182196 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 4.842591D-01 + MO Center= 3.8D-16, -9.6D-16, 7.5D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.118272 1 Ar py 9 -0.982036 1 Ar py + 11 -0.464858 1 Ar px 8 0.408225 1 Ar px + 6 0.274057 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 4.842591D-01 + MO Center= -1.3D-15, -5.9D-16, 3.0D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085860 1 Ar px 8 -0.953573 1 Ar px + 12 0.456338 1 Ar py 9 -0.400743 1 Ar py + 13 -0.282266 1 Ar pz 5 0.266114 1 Ar px + 10 0.247878 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 4.842591D-01 + MO Center= -2.3D-16, -1.6D-17, -1.1D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.177689 1 Ar pz 10 -1.034214 1 Ar pz + 7 0.288619 1 Ar pz 11 0.268003 1 Ar px + 8 -0.235353 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 5.830384D-01 + MO Center= 1.1D-15, 1.4D-15, 6.8D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.948812 1 Ar s 3 -1.357161 1 Ar s + 14 -0.245466 1 Ar dxx 17 -0.245466 1 Ar dyy + 19 -0.245466 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.003879D+00 + MO Center= 1.7D-17, 1.6D-18, 6.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.887671 1 Ar dzz 14 0.841607 1 Ar dxx + + Vector 15 Occ=0.000000D+00 E= 1.003879D+00 + MO Center= -3.2D-17, 6.7D-17, 6.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.998560 1 Ar dyy 14 -0.539027 1 Ar dxx + 19 -0.459533 1 Ar dzz + + Vector 16 Occ=0.000000D+00 E= 1.003879D+00 + MO Center= 8.9D-17, 7.4D-17, -1.0D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -1.229232 1 Ar dxz 15 1.139535 1 Ar dxy + 18 0.434227 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.003879D+00 + MO Center= 6.9D-17, 1.0D-16, -9.2D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.278652 1 Ar dyz 15 -1.045773 1 Ar dxy + 16 -0.518057 1 Ar dxz + + Vector 18 Occ=0.000000D+00 E= 1.003879D+00 + MO Center= -1.0D-16, -1.0D-16, 1.2D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.103909 1 Ar dxz 18 1.083650 1 Ar dyz + 15 0.778758 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.297601D+00 + MO Center= 7.8D-18, -1.2D-17, 3.3D-17, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.817294 1 Ar s 14 -2.026297 1 Ar dxx + 17 -2.026297 1 Ar dyy 19 -2.026297 1 Ar dzz + 4 0.923662 1 Ar s 2 0.678613 1 Ar s + 1 -0.196598 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.4s wall: 1.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 8 9 7 11 + overlap 1.000 1.000 0.826 0.794 0.636 1.000 0.836 0.862 0.841 0.839 + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 14 15 16 17 18 19 + overlap 0.921 0.767 1.000 0.994 0.995 0.839 0.827 0.978 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.32E-4 2.38E-4 2.41E-4 4.82E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.40E-2 2.60E-2 2.59E-2 2.59E-2 2.59E-2 2.59E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.19 0.20 0.20 0.20 0.20 0.20 4.01E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 6.20E-2 6.67E-2 7.10E-2 6.64E-2 6.81E-2 6.93E-2 1.26E-3 0.0 0.0 0.0 +dft:tabcd 40 47 55 4.30E-2 4.55E-2 4.80E-2 4.28E-2 4.40E-2 4.72E-2 8.58E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.50E-2 1.77E-2 2.10E-2 1.72E-2 1.77E-2 1.86E-2 3.38E-4 0.0 0.0 0.0 +dft:excf 40 47 55 3.40E-2 3.55E-2 3.60E-2 3.31E-2 3.44E-2 3.62E-2 6.57E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.12E-4 7.13E-4 7.14E-4 6.49E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.89E-5 4.02E-5 4.22E-5 8.44E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 9.68E-4 9.70E-4 9.71E-4 9.71E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.39E-3 3.39E-3 3.39E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.20 0.20 0.20 0.20 0.20 0.20 4.02E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.00E-3 1.00E-3 2.13E-3 2.20E-3 2.22E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 8.50E-3 1.00E-2 9.87E-3 9.91E-3 9.92E-3 9.92E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.23 0.24 0.24 0.25 0.25 0.25 0.25 0.0 0.0 0.0 +dft:total 1 1 1 0.24 0.25 0.25 0.25 0.25 0.25 0.25 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.270000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F T 0.000000 0.000000 + 36 F F T T F 0.000000 1.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 T T F F F 1.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -30708,12 +53410,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06 Method XC Functional + Hartree-Fock (Exact) Exchange 0.270 + M06 Exchange Functional 1.000 + M06 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -30725,7 +53429,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -30740,7 +53444,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -30749,18 +53453,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.27000000 Hartree-Fock Exchange - 1.00000000 M06 (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -30769,191 +53467,471 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 20.5 + Time prior to 1st pass: 20.5 - Time after variat. SCF: 143.4 - Time prior to 1st pass: 143.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4436427372 -5.27D+02 6.12D-03 1.09D-01 143.7 - d= 0,ls=0.0,diis 2 -527.4458546399 -2.21D-03 2.81D-03 1.04D-03 144.0 - d= 0,ls=0.0,diis 3 -527.4459580081 -1.03D-04 1.03D-03 4.01D-04 144.3 - d= 0,ls=0.0,diis 4 -527.4460078881 -4.99D-05 1.48D-05 7.74D-08 144.6 - d= 0,ls=0.0,diis 5 -527.4460078978 -9.67D-09 7.09D-07 1.43D-10 145.0 + d= 0,ls=0.0,diis 1 -527.4436427146 -5.27D+02 3.06D-03 2.71D-02 20.6 + 3.06D-03 2.71D-02 + d= 0,ls=0.0,diis 2 -527.4458546176 -2.21D-03 1.41D-03 2.60D-04 20.6 + 1.41D-03 2.60D-04 + d= 0,ls=0.0,diis 3 -527.4459580078 -1.03D-04 5.15D-04 1.00D-04 20.7 + 5.15D-04 1.00D-04 + d= 0,ls=0.0,diis 4 -527.4460078877 -4.99D-05 7.41D-06 1.93D-08 20.7 + 7.41D-06 1.93D-08 + d= 0,ls=0.0,diis 5 -527.4460078974 -9.67D-09 3.55D-07 3.57D-11 20.8 + 3.55D-07 3.57D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.446007897802 - One electron energy = -728.301633702178 - Coulomb energy = 231.691324541223 - Exchange-Corr. energy = -30.835698736848 + Total DFT energy = -527.446007897417 + One electron energy = -728.301633694149 + Coulomb energy = 231.691324532979 + Exchange-Corr. energy = -30.835698736247 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000112242 - Total iterative time = 1.6s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.152926D+02 - MO Center= -1.8D-20, 2.2D-18, 4.9D-19, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.152926D+02 + MO Center= -3.4D-18, 4.4D-18, -1.3D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996233 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.127414D+01 - MO Center= 1.8D-16, 1.3D-16, 2.1D-16, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.127414D+01 + MO Center= -3.4D-17, 1.3D-16, 6.6D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.047229 1 Ar s 1 -0.311897 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.768643D+00 - MO Center= -2.6D-16, -7.6D-18, -6.7D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.768643D+00 + MO Center= -3.5D-17, 6.1D-18, -4.6D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.930743 1 Ar px 7 0.342605 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-8.768643D+00 - MO Center= 2.9D-17, 1.6D-17, -1.0D-16, r^2= 5.0D-02 + 5 0.949337 1 Ar px 7 0.293970 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.768643D+00 + MO Center= 2.5D-17, -6.0D-17, -7.4D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.929010 1 Ar pz 5 -0.328557 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-8.768643D+00 - MO Center= 2.3D-17, -1.5D-16, -2.3D-17, r^2= 5.0D-02 + 6 0.687707 1 Ar py 7 0.674209 1 Ar pz + 5 -0.252645 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.768643D+00 + MO Center= 1.8D-17, -2.4D-17, 1.3D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.981500 1 Ar py - - Vector 6 Occ=2.000000D+00 E=-9.948451D-01 - MO Center= 2.2D-16, 8.9D-16, 4.2D-16, r^2= 6.5D-01 + 6 0.717439 1 Ar py 7 -0.671082 1 Ar pz + 5 0.162039 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-9.948451D-01 + MO Center= 4.5D-16, -4.0D-17, 2.7D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.647615 1 Ar s 4 0.445317 1 Ar s 2 0.396579 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.374713D-01 - MO Center= -5.6D-18, -5.0D-16, 6.9D-17, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-4.374713D-01 + MO Center= 1.1D-16, -3.9D-17, -9.8D-18, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.809333 1 Ar py 12 0.327266 1 Ar py - 6 -0.316311 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-4.374713D-01 - MO Center= -1.2D-16, 1.7D-16, 3.8D-16, r^2= 9.3D-01 + 10 0.727576 1 Ar pz 9 -0.313958 1 Ar py + 13 0.294207 1 Ar pz 7 -0.284358 1 Ar pz + 8 -0.202335 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-4.374713D-01 + MO Center= 4.0D-17, -5.2D-17, -7.4D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.808586 1 Ar px 11 0.326964 1 Ar px - 5 -0.316019 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-4.374713D-01 - MO Center= 2.3D-17, 1.5D-16, -7.9D-17, r^2= 9.3D-01 + 9 0.562896 1 Ar py 8 0.462584 1 Ar px + 10 0.371538 1 Ar pz 12 0.227616 1 Ar py + 6 -0.219996 1 Ar py 11 0.187053 1 Ar px + 5 -0.180791 1 Ar px 13 0.150237 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-4.374713D-01 + MO Center= -4.1D-16, 1.3D-16, 7.0D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.817055 1 Ar pz 13 0.330389 1 Ar pz - 7 -0.319329 1 Ar pz - + 8 0.643392 1 Ar px 9 -0.503443 1 Ar py + 11 0.260166 1 Ar px 5 -0.251456 1 Ar px + 12 -0.203575 1 Ar py 6 0.196760 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.472803D-01 - MO Center= 9.0D-16, 4.3D-15, -1.5D-16, r^2= 2.5D+00 + MO Center= -1.9D-17, -2.4D-17, 3.5D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.186575 1 Ar py 9 -1.038253 1 Ar py - 6 0.291025 1 Ar py 11 0.247973 1 Ar px - 8 -0.216976 1 Ar px - + 13 1.197646 1 Ar pz 10 -1.047940 1 Ar pz + 7 0.293740 1 Ar pz 12 0.166133 1 Ar py + Vector 11 Occ=0.000000D+00 E= 4.472803D-01 - MO Center= -8.2D-16, 1.9D-16, -2.0D-16, r^2= 2.5D+00 + MO Center= -1.1D-15, -1.9D-16, 1.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.184750 1 Ar px 8 -1.036656 1 Ar px - 5 0.290577 1 Ar px 12 -0.246437 1 Ar py - 9 0.215632 1 Ar py - + 11 1.202576 1 Ar px 8 -1.052254 1 Ar px + 5 0.294949 1 Ar px + Vector 12 Occ=0.000000D+00 E= 4.472803D-01 - MO Center= 2.2D-16, 8.6D-17, -1.7D-15, r^2= 2.5D+00 + MO Center= 2.8D-16, -2.2D-15, 3.0D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.209966 1 Ar pz 10 -1.058720 1 Ar pz - 7 0.296762 1 Ar pz - + 12 1.195623 1 Ar py 9 -1.046171 1 Ar py + 6 0.293244 1 Ar py 13 -0.156570 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 5.431552D-01 - MO Center= -3.5D-16, -4.3D-15, 1.8D-15, r^2= 1.7D+00 + MO Center= 1.1D-15, 2.2D-15, -6.5D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.967373 1 Ar s 3 -1.292749 1 Ar s 14 -0.275827 1 Ar dxx 17 -0.275827 1 Ar dyy 19 -0.275827 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.370037D-01 - MO Center= 8.7D-18, -4.4D-17, 2.8D-18, r^2= 5.8D-01 + MO Center= -4.5D-17, 1.4D-16, -6.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.713516 1 Ar dxy - + 17 0.943233 1 Ar dyy 14 -0.533245 1 Ar dxx + 16 -0.523290 1 Ar dxz 19 -0.409988 1 Ar dzz + 15 -0.203855 1 Ar dxy + Vector 15 Occ=0.000000D+00 E= 9.370037D-01 - MO Center= 1.8D-16, -3.0D-16, -3.0D-16, r^2= 5.8D-01 + MO Center= -2.3D-16, 4.3D-17, -2.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.414690 1 Ar dyz 16 -0.712651 1 Ar dxz - 17 -0.349222 1 Ar dyy 19 0.329285 1 Ar dzz - 15 -0.170930 1 Ar dxy - + 19 0.909146 1 Ar dzz 14 -0.808445 1 Ar dxx + Vector 16 Occ=0.000000D+00 E= 9.370037D-01 - MO Center= -1.2D-16, -1.1D-16, 5.8D-17, r^2= 5.8D-01 + MO Center= 3.5D-16, 7.4D-17, -3.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.545654 1 Ar dxz 18 0.479105 1 Ar dyz - 17 -0.333604 1 Ar dyy 19 0.272882 1 Ar dzz - + 16 1.428563 1 Ar dxz 15 0.789797 1 Ar dxy + 17 0.314020 1 Ar dyy 14 -0.245069 1 Ar dxx + Vector 17 Occ=0.000000D+00 E= 9.370037D-01 - MO Center= -5.6D-17, -2.3D-16, 1.9D-16, r^2= 5.8D-01 + MO Center= -6.0D-17, 1.0D-16, -1.3D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.864754 1 Ar dyz 17 0.749894 1 Ar dyy - 19 -0.716736 1 Ar dzz 16 0.312073 1 Ar dxz - + 15 1.354252 1 Ar dxy 16 -0.769180 1 Ar dxz + 18 0.754518 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 9.370037D-01 - MO Center= 1.5D-16, -8.4D-17, 4.7D-17, r^2= 5.8D-01 + MO Center= -6.9D-17, 3.8D-17, 1.5D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.991638 1 Ar dxx 19 -0.550771 1 Ar dzz - 17 -0.440867 1 Ar dyy 15 -0.177794 1 Ar dxy - + 18 1.555470 1 Ar dyz 15 -0.707157 1 Ar dxy + 16 0.277767 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.219822D+00 - MO Center= -3.2D-17, -6.6D-17, -5.8D-17, r^2= 6.4D-01 + MO Center= -4.4D-17, -1.0D-17, -6.1D-17, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.840800 1 Ar s 14 -2.022355 1 Ar dxx 17 -2.022355 1 Ar dyy 19 -2.022355 1 Ar dzz 4 0.896874 1 Ar s 2 0.678322 1 Ar s 1 -0.197738 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.152926D+02 + MO Center= 1.7D-18, -2.7D-18, 6.4D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996233 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.127414D+01 + MO Center= 8.8D-17, 4.3D-17, 2.2D-16, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047229 1 Ar s 1 -0.311897 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.768643D+00 + MO Center= 3.3D-17, 2.2D-17, -1.1D-16, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.870927 1 Ar pz 5 -0.380700 1 Ar px + 6 -0.296447 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.768643D+00 + MO Center= -7.5D-17, -1.2D-16, -7.0D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.687901 1 Ar py 5 0.543637 1 Ar px + 7 0.471782 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.768643D+00 + MO Center= -3.4D-17, 1.9D-17, -6.7D-18, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.742196 1 Ar px 6 -0.655926 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-9.948451D-01 + MO Center= 2.3D-16, 2.1D-17, -8.4D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.647615 1 Ar s 4 0.445317 1 Ar s + 2 0.396579 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.374713D-01 + MO Center= -2.2D-16, -4.8D-17, -2.4D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.707398 1 Ar px 10 -0.401676 1 Ar pz + 11 0.286047 1 Ar px 5 -0.276472 1 Ar px + 13 -0.162424 1 Ar pz 7 0.156987 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-4.374713D-01 + MO Center= 4.5D-17, -4.1D-18, -2.6D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.556770 1 Ar pz 9 0.543822 1 Ar py + 8 0.251278 1 Ar px 13 0.225139 1 Ar pz + 12 0.219903 1 Ar py 7 -0.217602 1 Ar pz + 6 -0.212541 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-4.374713D-01 + MO Center= -1.6D-16, 1.2D-16, -2.8D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.604991 1 Ar py 10 -0.444454 1 Ar pz + 8 -0.324535 1 Ar px 12 0.244637 1 Ar py + 6 -0.236448 1 Ar py 13 -0.179722 1 Ar pz + 7 0.173706 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 4.472803D-01 + MO Center= -2.0D-17, -1.0D-16, 2.6D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.122602 1 Ar pz 10 -0.982277 1 Ar pz + 11 0.361344 1 Ar px 8 -0.316176 1 Ar px + 12 -0.281050 1 Ar py 7 0.275334 1 Ar pz + 9 0.245919 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 4.472803D-01 + MO Center= 5.0D-17, 1.3D-17, 2.1D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.147853 1 Ar px 8 -1.004372 1 Ar px + 13 -0.385123 1 Ar pz 10 0.336982 1 Ar pz + 5 0.281528 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.472803D-01 + MO Center= -4.7D-16, -3.7D-15, -6.7D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.177666 1 Ar py 9 -1.030458 1 Ar py + 6 0.288840 1 Ar py 13 0.247466 1 Ar pz + 10 -0.216533 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 5.431552D-01 + MO Center= 4.8D-16, 3.5D-15, 5.4D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.967373 1 Ar s 3 -1.292749 1 Ar s + 14 -0.275827 1 Ar dxx 17 -0.275827 1 Ar dyy + 19 -0.275827 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.370037D-01 + MO Center= -4.2D-16, -8.9D-18, -4.5D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.924887 1 Ar dxx 19 -0.790504 1 Ar dzz + + Vector 15 Occ=0.000000D+00 E= 9.370037D-01 + MO Center= -4.2D-17, 3.6D-16, -1.3D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.989775 1 Ar dyy 19 -0.611837 1 Ar dzz + 14 -0.377938 1 Ar dxx + + Vector 16 Occ=0.000000D+00 E= 9.370037D-01 + MO Center= -1.1D-16, -8.1D-17, -1.2D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.276552 1 Ar dxz 18 1.155643 1 Ar dyz + 15 -0.175017 1 Ar dxy + + Vector 17 Occ=0.000000D+00 E= 9.370037D-01 + MO Center= -1.0D-16, 1.3D-16, 6.2D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.054664 1 Ar dxy 16 0.998214 1 Ar dxz + 18 -0.943099 1 Ar dyz + + Vector 18 Occ=0.000000D+00 E= 9.370037D-01 + MO Center= -1.7D-16, 4.6D-18, -6.6D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.361183 1 Ar dxy 18 0.880182 1 Ar dyz + 16 -0.607423 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.219822D+00 + MO Center= -4.6D-17, 2.8D-18, -1.3D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.840800 1 Ar s 14 -2.022355 1 Ar dxx + 17 -2.022355 1 Ar dyy 19 -2.022355 1 Ar dzz + 4 0.896874 1 Ar s 2 0.678322 1 Ar s + 1 -0.197738 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.7s wall: 1.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 4 3 6 7 8 9 10 + overlap 1.000 1.000 0.703 0.660 0.866 1.000 0.691 0.941 0.742 0.905 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 14 17 18 16 19 + overlap 0.962 0.919 1.000 0.921 0.966 0.725 0.990 0.758 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.27E-4 2.28E-4 4.57E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.40E-2 2.50E-2 2.55E-2 2.55E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.24 0.24 0.24 0.24 0.24 0.24 4.83E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 6.30E-2 6.87E-2 7.50E-2 6.46E-2 6.82E-2 7.14E-2 1.30E-3 0.0 0.0 0.0 +dft:tabcd 40 47 55 3.70E-2 4.27E-2 5.00E-2 4.26E-2 4.35E-2 4.46E-2 8.11E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.50E-2 1.70E-2 1.80E-2 1.72E-2 1.76E-2 1.82E-2 3.31E-4 0.0 0.0 0.0 +dft:excf 40 47 55 7.10E-2 7.37E-2 7.80E-2 7.14E-2 7.42E-2 7.78E-2 1.42E-3 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 2.25E-3 3.00E-3 7.27E-4 7.28E-4 7.28E-4 6.62E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.65E-5 3.82E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.59E-4 9.60E-4 9.62E-4 9.62E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 3.36E-3 3.36E-3 3.36E-3 6.72E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.24 0.24 0.24 0.24 0.24 0.24 4.84E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.00E-3 1.00E-3 2.12E-3 2.18E-3 2.21E-3 2.91E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 7.75E-3 9.00E-3 9.64E-3 9.68E-3 9.69E-3 9.69E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.27 0.28 0.28 0.29 0.29 0.29 0.29 0.0 0.0 0.0 +dft:total 1 1 1 0.28 0.29 0.29 0.30 0.30 0.30 0.30 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 T T F F F 1.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F T 0.000000 0.000000 + 34 F F T T F 0.000000 1.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -30971,12 +53949,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-L Method XC Functional + M06-L Exchange Functional 1.000 + M06-L Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -30988,7 +53967,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -31003,7 +53982,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -31012,17 +53991,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-L (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -31031,193 +54005,473 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 20.8 + Time prior to 1st pass: 20.8 - Time after variat. SCF: 145.1 - Time prior to 1st pass: 145.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4455719746 -5.27D+02 5.69D-03 6.75D-02 145.4 - d= 0,ls=0.0,diis 2 -527.4466710384 -1.10D-03 2.51D-03 7.19D-04 145.7 - d= 0,ls=0.0,diis 3 -527.4467360781 -6.50D-05 9.84D-04 3.52D-04 146.0 - d= 0,ls=0.0,diis 4 -527.4467822250 -4.61D-05 1.45D-05 7.35D-08 146.3 - d= 0,ls=0.0,diis 5 -527.4467822356 -1.07D-08 2.27D-07 2.02D-11 146.6 + d= 0,ls=0.0,diis 1 -527.4455719507 -5.27D+02 2.85D-03 1.69D-02 20.9 + 2.85D-03 1.69D-02 + d= 0,ls=0.0,diis 2 -527.4466710148 -1.10D-03 1.26D-03 1.80D-04 20.9 + 1.26D-03 1.80D-04 + d= 0,ls=0.0,diis 3 -527.4467360778 -6.51D-05 4.92D-04 8.81D-05 21.0 + 4.92D-04 8.81D-05 + d= 0,ls=0.0,diis 4 -527.4467822246 -4.61D-05 7.23D-06 1.84D-08 21.0 + 7.23D-06 1.84D-08 + d= 0,ls=0.0,diis 5 -527.4467822352 -1.07D-08 1.13D-07 5.05D-12 21.0 + 1.13D-07 5.05D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.446782235641 - One electron energy = -728.279882877017 - Coulomb energy = 231.679216617997 - Exchange-Corr. energy = -30.846115976621 + Total DFT energy = -527.446782235224 + One electron energy = -728.279882872456 + Coulomb energy = 231.679216613493 + Exchange-Corr. energy = -30.846115976260 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000112824 - Total iterative time = 1.5s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.147344D+02 - MO Center= 3.4D-18, 2.8D-18, 2.1D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.147344D+02 + MO Center= -9.3D-19, 2.4D-18, -3.4D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996095 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.107619D+01 - MO Center= -6.7D-17, -2.9D-17, -7.5D-18, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.107619D+01 + MO Center= -1.2D-17, -4.6D-18, 2.9D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.051578 1 Ar s 1 -0.313558 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.574470D+00 - MO Center= 5.5D-17, -1.1D-17, -1.1D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.574470D+00 + MO Center= 1.7D-17, 1.4D-17, 2.5D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.953849 1 Ar px 7 -0.263514 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-8.574470D+00 - MO Center= 9.9D-18, 4.8D-17, -1.3D-17, r^2= 5.0D-02 + 5 0.717517 1 Ar px 7 0.568806 1 Ar pz + 6 0.392523 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.574470D+00 + MO Center= 2.2D-17, 3.1D-17, 5.4D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.732642 1 Ar pz 6 -0.663831 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-8.574470D+00 - MO Center= -1.6D-18, 1.9D-17, 9.0D-18, r^2= 5.0D-02 + 5 0.690912 1 Ar px 7 -0.577293 1 Ar pz + 6 -0.426403 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.574470D+00 + MO Center= 1.6D-17, 1.3D-17, -4.2D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.733891 1 Ar py 7 0.621483 1 Ar pz - 5 0.260016 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-9.369095D-01 - MO Center= 2.9D-15, 2.7D-15, 2.9D-15, r^2= 6.5D-01 + 6 0.810279 1 Ar py 7 -0.579342 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-9.369095D-01 + MO Center= -2.0D-16, -1.7D-16, -6.9D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.619619 1 Ar s 4 0.442342 1 Ar s 2 0.389515 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-3.955082D-01 - MO Center= -3.1D-15, -5.1D-15, -9.0D-16, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-3.955082D-01 + MO Center= 2.0D-16, -1.5D-17, 4.0D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.664552 1 Ar py 8 0.439530 1 Ar px - 12 0.269674 1 Ar py 6 -0.259262 1 Ar py - 10 0.181195 1 Ar pz 11 0.178360 1 Ar px - 5 -0.171474 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-3.955082D-01 - MO Center= -1.3D-15, 2.2D-15, 7.7D-17, r^2= 9.3D-01 + 10 0.751154 1 Ar pz 8 0.308166 1 Ar px + 13 0.304817 1 Ar pz 7 -0.293048 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-3.955082D-01 + MO Center= 2.2D-16, 1.6D-16, -1.6D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.623528 1 Ar px 9 -0.475197 1 Ar py - 11 0.253026 1 Ar px 5 -0.243257 1 Ar px - 10 0.230323 1 Ar pz 12 -0.192834 1 Ar py - 6 0.185389 1 Ar py - - Vector 9 Occ=2.000000D+00 E=-3.955082D-01 - MO Center= 1.7D-15, 8.3D-16, -1.9D-15, r^2= 9.3D-01 + 8 0.606953 1 Ar px 9 0.454388 1 Ar py + 10 -0.304611 1 Ar pz 11 0.246300 1 Ar px + 5 -0.236791 1 Ar px 12 0.184389 1 Ar py + 6 -0.177271 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-3.955082D-01 + MO Center= -2.7D-16, 2.4D-16, -1.0D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.762737 1 Ar pz 13 0.309517 1 Ar pz - 7 -0.297567 1 Ar pz 8 -0.292701 1 Ar px - + 9 0.672853 1 Ar py 8 -0.451984 1 Ar px + 12 0.273042 1 Ar py 6 -0.262500 1 Ar py + 11 -0.183414 1 Ar px 5 0.176333 1 Ar px + Vector 10 Occ=0.000000D+00 E= 4.432678D-01 - MO Center= 1.1D-15, -1.0D-14, 2.4D-15, r^2= 2.5D+00 + MO Center= 2.2D-15, -6.1D-16, -1.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.190451 1 Ar py 9 -1.042435 1 Ar py - 6 0.291096 1 Ar py 13 -0.218441 1 Ar pz - 10 0.191281 1 Ar pz - + 11 1.171811 1 Ar px 8 -1.026113 1 Ar px + 12 -0.303218 1 Ar py 5 0.286538 1 Ar px + 9 0.265517 1 Ar py + Vector 11 Occ=0.000000D+00 E= 4.432678D-01 - MO Center= 3.2D-16, -8.5D-17, -2.6D-15, r^2= 2.5D+00 + MO Center= -1.0D-15, -3.6D-15, -2.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.189213 1 Ar pz 10 -1.041352 1 Ar pz - 7 0.290793 1 Ar pz 12 0.222337 1 Ar py - 9 -0.194692 1 Ar py - + 12 1.170597 1 Ar py 9 -1.025050 1 Ar py + 11 0.306725 1 Ar px 6 0.286241 1 Ar py + 8 -0.268588 1 Ar px + Vector 12 Occ=0.000000D+00 E= 4.432678D-01 - MO Center= -3.5D-15, 3.0D-16, 7.7D-16, r^2= 2.5D+00 + MO Center= -2.4D-16, 1.7D-16, -3.0D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.208027 1 Ar px 8 -1.057826 1 Ar px - 5 0.295393 1 Ar px - + 13 1.208403 1 Ar pz 10 -1.058155 1 Ar pz + 7 0.295485 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 5.254590D-01 - MO Center= 5.6D-15, 1.3D-14, 3.0D-15, r^2= 1.7D+00 + MO Center= -1.3D-15, 3.9D-15, 3.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.968189 1 Ar s 3 -1.287241 1 Ar s 14 -0.279268 1 Ar dxx 17 -0.279268 1 Ar dyy 19 -0.279268 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.904515D-01 - MO Center= -1.2D-15, 3.5D-16, -1.2D-15, r^2= 5.8D-01 + MO Center= 2.7D-17, 3.6D-17, 1.0D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.679289 1 Ar dxz 18 -0.375866 1 Ar dyz - 15 -0.163471 1 Ar dxy - + 19 0.999718 1 Ar dzz 14 -0.510033 1 Ar dxx + 17 -0.489684 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 8.904515D-01 - MO Center= -1.1D-15, -1.6D-15, -1.5D-16, r^2= 5.8D-01 + MO Center= 1.0D-16, 6.1D-17, 8.9D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.723127 1 Ar dxy 16 0.170346 1 Ar dxz - + 17 -0.866540 1 Ar dyy 14 0.855518 1 Ar dxx + 18 -0.171158 1 Ar dyz + Vector 16 Occ=0.000000D+00 E= 8.904515D-01 - MO Center= -2.8D-16, -1.5D-15, -1.4D-15, r^2= 5.8D-01 + MO Center= 1.2D-16, 1.0D-16, 4.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.687869 1 Ar dyz 16 0.378617 1 Ar dxz - + 15 1.626846 1 Ar dxy 18 0.586530 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 8.904515D-01 - MO Center= -1.2D-15, -9.7D-16, 1.8D-17, r^2= 5.8D-01 + MO Center= -2.9D-17, -2.9D-17, 2.5D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.913473 1 Ar dxx 17 -0.806799 1 Ar dyy - + 18 1.355826 1 Ar dyz 16 -0.933487 1 Ar dxz + 15 -0.514109 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 8.904515D-01 - MO Center= -3.2D-16, -6.7D-16, -2.0D-15, r^2= 5.8D-01 + MO Center= 2.7D-16, 1.8D-16, -8.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.991742 1 Ar dzz 17 -0.590590 1 Ar dyy - 14 -0.401152 1 Ar dxx - + 16 1.457239 1 Ar dxz 18 0.887878 1 Ar dyz + 15 -0.295312 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.353233D+00 - MO Center= 4.1D-16, 3.5D-16, 4.3D-16, r^2= 6.4D-01 + MO Center= -1.1D-17, -5.0D-17, -7.1D-17, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.847042 1 Ar s 14 -2.021695 1 Ar dxx 17 -2.021695 1 Ar dyy 19 -2.021695 1 Ar dzz 4 0.896544 1 Ar s 2 0.675650 1 Ar s 1 -0.197152 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.147344D+02 + MO Center= 1.8D-18, -1.8D-18, -7.5D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996095 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.107619D+01 + MO Center= -2.3D-17, -1.1D-16, 4.7D-17, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051578 1 Ar s 1 -0.313558 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.574470D+00 + MO Center= 1.3D-17, 7.0D-17, -6.7D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.731026 1 Ar pz 6 0.676671 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.574470D+00 + MO Center= 3.6D-17, 2.5D-17, 2.0D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.637256 1 Ar px 6 0.556383 1 Ar py + 7 0.526107 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.574470D+00 + MO Center= -1.3D-17, 1.4D-17, -1.3D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.765629 1 Ar px 6 -0.474341 1 Ar py + 7 -0.425744 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-9.369095D-01 + MO Center= -1.4D-16, -1.8D-16, 4.7D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.619619 1 Ar s 4 0.442342 1 Ar s + 2 0.389515 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-3.955082D-01 + MO Center= -9.1D-17, 1.2D-16, -8.1D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.661977 1 Ar pz 9 -0.469331 1 Ar py + 13 0.268629 1 Ar pz 7 -0.258257 1 Ar pz + 12 -0.190453 1 Ar py 6 0.183100 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.955082D-01 + MO Center= 5.7D-17, -1.2D-16, 1.4D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.642508 1 Ar px 9 -0.450978 1 Ar py + 11 0.260728 1 Ar px 5 -0.250662 1 Ar px + 10 -0.226827 1 Ar pz 12 -0.183006 1 Ar py + 6 0.175940 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-3.955082D-01 + MO Center= 4.5D-17, 1.6D-16, 2.0D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.495649 1 Ar px 9 0.493959 1 Ar py + 10 0.421882 1 Ar pz 11 0.201133 1 Ar px + 12 0.200447 1 Ar py 5 -0.193368 1 Ar px + 6 -0.192709 1 Ar py 13 0.171199 1 Ar pz + 7 -0.164589 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 4.432678D-01 + MO Center= 5.3D-17, 1.5D-16, -2.4D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.085066 1 Ar pz 10 -0.950154 1 Ar pz + 12 -0.390477 1 Ar py 11 -0.373337 1 Ar px + 9 0.341927 1 Ar py 8 0.326918 1 Ar px + 7 0.265326 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.432678D-01 + MO Center= 4.4D-15, -2.0D-15, 8.3D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.091451 1 Ar px 8 -0.955744 1 Ar px + 12 -0.487814 1 Ar py 9 0.427161 1 Ar py + 5 0.266888 1 Ar px 13 0.199987 1 Ar pz + 10 -0.175122 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 4.432678D-01 + MO Center= 1.4D-18, 6.4D-17, -4.3D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.038647 1 Ar py 9 -0.909506 1 Ar py + 13 0.501855 1 Ar pz 10 -0.439456 1 Ar pz + 11 0.372259 1 Ar px 8 -0.325974 1 Ar px + 6 0.253976 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.254590D-01 + MO Center= -4.4D-15, 1.8D-15, -6.3D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.968189 1 Ar s 3 -1.287241 1 Ar s + 14 -0.279268 1 Ar dxx 17 -0.279268 1 Ar dyy + 19 -0.279268 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.904515D-01 + MO Center= -6.0D-17, -4.1D-16, 8.7D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.907651 1 Ar dyy 19 -0.816243 1 Ar dzz + + Vector 15 Occ=0.000000D+00 E= 8.904515D-01 + MO Center= 2.7D-16, 1.8D-16, 3.1D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.991169 1 Ar dxx 19 -0.576124 1 Ar dzz + 17 -0.415045 1 Ar dyy + + Vector 16 Occ=0.000000D+00 E= 8.904515D-01 + MO Center= 1.4D-17, 1.7D-16, 8.2D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.573653 1 Ar dxy 16 0.712725 1 Ar dxz + + Vector 17 Occ=0.000000D+00 E= 8.904515D-01 + MO Center= -2.3D-17, 6.9D-17, 3.2D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.227507 1 Ar dxz 18 1.040549 1 Ar dyz + 15 -0.620644 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.904515D-01 + MO Center= -1.0D-16, 1.5D-16, -9.5D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.377030 1 Ar dyz 16 -0.988664 1 Ar dxz + 15 0.355160 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.353233D+00 + MO Center= 4.5D-17, -2.2D-17, -3.3D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.847042 1 Ar s 14 -2.021695 1 Ar dxx + 17 -2.021695 1 Ar dyy 19 -2.021695 1 Ar dzz + 4 0.896544 1 Ar s 2 0.675650 1 Ar s + 1 -0.197152 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.6s wall: 1.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 9 7 8 11 + overlap 1.000 1.000 0.982 0.984 0.979 1.000 0.771 0.708 0.924 0.962 + alpha 11 12 13 14 15 16 17 18 19 + beta 12 10 13 14 15 16 18 17 19 + overlap 0.929 0.903 1.000 0.809 0.798 0.867 0.869 0.964 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.26E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.42E-2 2.60E-2 2.61E-2 2.61E-2 2.61E-2 2.61E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.23 0.24 0.24 0.24 0.24 0.24 4.81E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 5.90E-2 6.80E-2 7.40E-2 6.45E-2 6.82E-2 7.13E-2 1.19E-3 0.0 0.0 0.0 +dft:tabcd 35 47 60 4.30E-2 4.47E-2 4.60E-2 4.27E-2 4.35E-2 4.44E-2 7.40E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.50E-2 1.85E-2 2.20E-2 1.71E-2 1.75E-2 1.80E-2 3.00E-4 0.0 0.0 0.0 +dft:excf 35 47 60 6.90E-2 7.32E-2 7.60E-2 7.16E-2 7.41E-2 7.78E-2 1.30E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.14E-4 7.16E-4 7.16E-4 6.51E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.80E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.02E-3 1.02E-3 1.02E-3 1.02E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.41E-3 3.41E-3 3.41E-3 6.82E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.23 0.24 0.24 0.24 0.24 0.24 4.83E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.00E-3 1.00E-3 2.12E-3 2.19E-3 2.22E-3 2.91E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 7.50E-3 1.00E-2 9.67E-3 9.71E-3 9.72E-3 9.72E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.27 0.28 0.28 0.29 0.29 0.29 0.29 0.0 0.0 0.0 +dft:total 1 1 1 0.27 0.28 0.29 0.29 0.29 0.29 0.29 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.540000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F T 0.000000 0.000000 + 37 F F T T F 0.000000 1.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 T T F F F 1.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -31235,12 +54489,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -31252,7 +54508,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -31267,7 +54523,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -31276,18 +54532,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.54000000 Hartree-Fock Exchange - 1.00000000 M06-2X (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -31296,201 +54546,469 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 21.1 + Time prior to 1st pass: 21.1 - Time after variat. SCF: 146.7 - Time prior to 1st pass: 146.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4586097035 -5.27D+02 4.41D-03 8.80D-02 147.0 - d= 0,ls=0.0,diis 2 -527.4597001590 -1.09D-03 1.24D-03 2.56D-04 147.3 - d= 0,ls=0.0,diis 3 -527.4597229526 -2.28D-05 4.41D-04 7.56D-05 147.6 - d= 0,ls=0.0,diis 4 -527.4597319753 -9.02D-06 2.52D-06 8.00D-09 148.0 - d= 0,ls=0.0,diis 5 -527.4597319756 -2.62D-10 2.03D-07 1.17D-11 148.3 + d= 0,ls=0.0,diis 1 -527.4586096938 -5.27D+02 2.21D-03 2.20D-02 21.1 + 2.21D-03 2.20D-02 + d= 0,ls=0.0,diis 2 -527.4597001494 -1.09D-03 6.22D-04 6.40D-05 21.2 + 6.22D-04 6.40D-05 + d= 0,ls=0.0,diis 3 -527.4597229523 -2.28D-05 2.20D-04 1.89D-05 21.2 + 2.20D-04 1.89D-05 + d= 0,ls=0.0,diis 4 -527.4597319750 -9.02D-06 1.26D-06 2.00D-09 21.3 + 1.26D-06 2.00D-09 + d= 0,ls=0.0,diis 5 -527.4597319752 -2.62D-10 1.01D-07 2.92D-12 21.3 + 1.01D-07 2.92D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.459731975586 - One electron energy = -728.205727374863 - Coulomb energy = 231.592984790462 - Exchange-Corr. energy = -30.846989391186 + Total DFT energy = -527.459731975239 + One electron energy = -728.205727372019 + Coulomb energy = 231.592984787828 + Exchange-Corr. energy = -30.846989391049 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000114028 - Total iterative time = 1.6s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.163076D+02 - MO Center= 3.1D-18, -2.1D-18, -3.8D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.163076D+02 + MO Center= 2.3D-18, -2.4D-18, -1.0D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996109 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.150582D+01 - MO Center= -2.3D-17, -9.6D-17, -9.5D-17, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.150582D+01 + MO Center= 5.0D-18, -4.0D-17, -1.1D-16, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.047713 1 Ar s 1 -0.312388 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.031513D+00 - MO Center= 4.2D-17, 8.2D-17, 1.0D-16, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-9.031513D+00 + MO Center= -3.3D-17, 2.4D-17, 4.4D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.642661 1 Ar pz 6 0.555500 1 Ar py - 5 0.523341 1 Ar px - - Vector 4 Occ=2.000000D+00 E=-9.031513D+00 - MO Center= -5.0D-17, 6.1D-17, -3.5D-18, r^2= 4.9D-02 + 7 0.747516 1 Ar pz 5 -0.646867 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-9.031513D+00 + MO Center= 6.6D-17, 3.7D-17, 3.2D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.800470 1 Ar px 6 -0.575145 1 Ar py - 7 -0.154709 1 Ar pz - - Vector 5 Occ=2.000000D+00 E=-9.031513D+00 - MO Center= -4.7D-18, -4.0D-18, -4.2D-18, r^2= 4.9D-02 + 5 0.708267 1 Ar px 7 0.657666 1 Ar pz + 6 0.247611 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-9.031513D+00 + MO Center= -1.8D-17, 3.2D-17, -1.5D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.747349 1 Ar pz 6 -0.596747 1 Ar py - 5 -0.284326 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-1.075668D+00 - MO Center= 6.5D-16, 8.0D-16, 6.0D-16, r^2= 6.6D-01 + 6 0.957030 1 Ar py 5 -0.274589 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.075668D+00 + MO Center= -2.0D-16, 2.6D-16, 4.5D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.640185 1 Ar s 4 0.460433 1 Ar s 2 0.395411 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.987576D-01 - MO Center= -1.4D-15, -8.4D-18, -4.9D-16, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-4.987576D-01 + MO Center= 9.5D-17, -1.2D-16, 2.3D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.780842 1 Ar px 11 0.319099 1 Ar px - 5 -0.301693 1 Ar px 10 0.231711 1 Ar pz - - Vector 8 Occ=2.000000D+00 E=-4.987576D-01 - MO Center= 4.0D-16, -1.2D-15, -9.7D-16, r^2= 9.3D-01 + 10 0.593811 1 Ar pz 8 -0.449604 1 Ar px + 9 -0.332361 1 Ar py 13 0.242667 1 Ar pz + 7 -0.229430 1 Ar pz 11 -0.183735 1 Ar px + 5 0.173713 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-4.987576D-01 + MO Center= 1.5D-16, -2.7D-16, 8.9D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.615106 1 Ar py 10 0.503388 1 Ar pz - 12 0.251369 1 Ar py 6 -0.237658 1 Ar py - 13 0.205714 1 Ar pz 7 -0.194494 1 Ar pz - 8 -0.182933 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-4.987576D-01 - MO Center= -4.1D-16, -2.4D-16, 1.7D-16, r^2= 9.3D-01 + 9 0.618983 1 Ar py 8 -0.528398 1 Ar px + 12 0.252953 1 Ar py 6 -0.239156 1 Ar py + 11 -0.215935 1 Ar px 5 0.204157 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-4.987576D-01 + MO Center= -3.6D-16, -2.2D-16, -4.7D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.598439 1 Ar pz 9 -0.533900 1 Ar py - 13 0.244558 1 Ar pz 7 -0.231219 1 Ar pz - 12 -0.218183 1 Ar py 6 0.206283 1 Ar py - + 10 0.556535 1 Ar pz 8 0.428803 1 Ar px + 9 0.414265 1 Ar py 13 0.227433 1 Ar pz + 7 -0.215028 1 Ar pz 11 0.175234 1 Ar px + 12 0.169293 1 Ar py 5 -0.165676 1 Ar px + 6 -0.160059 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.801808D-01 - MO Center= -1.4D-15, 7.8D-16, 4.7D-15, r^2= 2.5D+00 + MO Center= 1.5D-16, 2.3D-15, -2.7D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.143985 1 Ar pz 10 -1.003252 1 Ar pz - 11 -0.343434 1 Ar px 8 0.301185 1 Ar px - 7 0.278692 1 Ar pz 12 0.203526 1 Ar py - 9 -0.178489 1 Ar py - + 12 1.206158 1 Ar py 9 -1.057776 1 Ar py + 6 0.293838 1 Ar py + Vector 11 Occ=0.000000D+00 E= 4.801808D-01 - MO Center= 6.7D-15, 3.7D-15, 1.3D-15, r^2= 2.5D+00 + MO Center= 1.2D-16, 9.8D-18, 9.7D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.049508 1 Ar px 8 -0.920398 1 Ar px - 12 0.566276 1 Ar py 9 -0.496613 1 Ar py - 5 0.255676 1 Ar px 13 0.214325 1 Ar pz - 10 -0.187959 1 Ar pz - + 13 1.183948 1 Ar pz 10 -1.038298 1 Ar pz + 7 0.288427 1 Ar pz 11 0.256707 1 Ar px + 8 -0.225127 1 Ar px + Vector 12 Occ=0.000000D+00 E= 4.801808D-01 - MO Center= -1.5D-16, 2.7D-16, -2.1D-16, r^2= 2.5D+00 + MO Center= -1.2D-15, 5.7D-17, 2.7D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.051656 1 Ar py 9 -0.922281 1 Ar py - 11 -0.498655 1 Ar px 8 0.437310 1 Ar px - 13 -0.336801 1 Ar pz 10 0.295367 1 Ar pz - 6 0.256199 1 Ar py - + 11 1.178529 1 Ar px 8 -1.033547 1 Ar px + 5 0.287107 1 Ar px 13 -0.257539 1 Ar pz + 10 0.225857 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 5.814225D-01 - MO Center= -4.7D-15, -4.3D-15, -5.5D-15, r^2= 1.7D+00 + MO Center= 9.2D-16, -2.1D-15, -9.5D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.959860 1 Ar s 3 -1.315187 1 Ar s 14 -0.266566 1 Ar dxx 17 -0.266566 1 Ar dyy 19 -0.266566 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.001184D+00 - MO Center= 1.8D-16, 2.2D-16, 9.5D-19, r^2= 5.8D-01 + MO Center= 1.8D-16, 9.1D-17, -6.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.721742 1 Ar dxy - + 16 1.530712 1 Ar dxz 18 0.612257 1 Ar dyz + 15 -0.530751 1 Ar dxy + Vector 15 Occ=0.000000D+00 E= 1.001184D+00 - MO Center= 3.1D-17, 1.4D-16, 6.4D-17, r^2= 5.8D-01 + MO Center= 9.1D-18, -1.3D-16, -3.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.683035 1 Ar dyz 16 0.256614 1 Ar dxz - 17 -0.164771 1 Ar dyy - + 19 -0.896736 1 Ar dzz 17 0.831133 1 Ar dyy + Vector 16 Occ=0.000000D+00 E= 1.001184D+00 - MO Center= 2.2D-16, 8.2D-17, 2.0D-16, r^2= 5.8D-01 + MO Center= 5.1D-16, -2.2D-16, 4.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.279306 1 Ar dxz 17 -0.636497 1 Ar dyy - 18 -0.374781 1 Ar dyz 14 0.336028 1 Ar dxx - 19 0.300470 1 Ar dzz - + 14 0.995854 1 Ar dxx 17 -0.555058 1 Ar dyy + 19 -0.440796 1 Ar dzz + Vector 17 Occ=0.000000D+00 E= 1.001184D+00 - MO Center= 6.3D-17, -2.5D-17, 1.8D-16, r^2= 5.8D-01 + MO Center= 2.2D-17, -1.1D-16, 1.3D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.947643 1 Ar dzz 14 -0.611976 1 Ar dxx - 16 -0.475248 1 Ar dxz 17 -0.335667 1 Ar dyy - + 18 1.237696 1 Ar dyz 15 -0.897600 1 Ar dxy + 16 -0.807549 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 1.001184D+00 - MO Center= 2.3D-17, 2.7D-16, -3.2D-17, r^2= 5.8D-01 + MO Center= 1.2D-16, -5.0D-17, 8.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.030264 1 Ar dxz 14 -0.712419 1 Ar dxx - 17 0.674114 1 Ar dyy - + 15 1.382272 1 Ar dxy 18 1.040542 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.331142D+00 - MO Center= -4.6D-17, -3.0D-17, -2.2D-17, r^2= 6.4D-01 + MO Center= -2.0D-17, 9.0D-19, -4.9D-17, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.834409 1 Ar s 14 -2.023610 1 Ar dxx 17 -2.023610 1 Ar dyy 19 -2.023610 1 Ar dzz 4 0.905653 1 Ar s 2 0.678273 1 Ar s 1 -0.197464 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.163076D+02 + MO Center= 4.7D-20, 9.1D-19, -2.3D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996109 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.150582D+01 + MO Center= -8.2D-17, -2.6D-17, 6.7D-17, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047713 1 Ar s 1 -0.312388 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.031513D+00 + MO Center= 2.8D-17, 2.2D-17, -3.4D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.790287 1 Ar pz 6 -0.605317 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-9.031513D+00 + MO Center= 6.6D-17, -2.3D-17, -1.1D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.951036 1 Ar px 6 -0.273057 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-9.031513D+00 + MO Center= 4.3D-17, 2.6D-17, 2.3D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.744655 1 Ar py 7 0.595379 1 Ar pz + 5 0.294095 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.075668D+00 + MO Center= -1.1D-16, 1.7D-16, 9.6D-17, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.640185 1 Ar s 4 0.460433 1 Ar s + 2 0.395411 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.987576D-01 + MO Center= -3.2D-16, -5.3D-16, -3.5D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.639476 1 Ar py 10 0.385898 1 Ar pz + 8 0.327678 1 Ar px 12 0.261328 1 Ar py + 6 -0.247074 1 Ar py 13 0.157701 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-4.987576D-01 + MO Center= 5.8D-17, 4.5D-17, 2.0D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.506185 1 Ar py 10 -0.478875 1 Ar pz + 8 -0.423880 1 Ar px 12 0.206857 1 Ar py + 6 -0.195574 1 Ar py 13 -0.195697 1 Ar pz + 7 0.185023 1 Ar pz 11 -0.173223 1 Ar px + 5 0.163774 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-4.987576D-01 + MO Center= 1.7D-16, 2.6D-16, -1.3D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.614957 1 Ar px 10 -0.535705 1 Ar pz + 11 0.251308 1 Ar px 5 -0.237601 1 Ar px + 13 -0.218921 1 Ar pz 7 0.206980 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 4.801808D-01 + MO Center= -3.1D-16, 2.1D-15, -3.9D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.190341 1 Ar py 9 -1.043905 1 Ar py + 6 0.289985 1 Ar py 13 -0.205382 1 Ar pz + 10 0.180116 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.801808D-01 + MO Center= -2.8D-17, 6.6D-16, 3.0D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.194089 1 Ar pz 10 -1.047192 1 Ar pz + 7 0.290898 1 Ar pz 12 0.204218 1 Ar py + 9 -0.179095 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 4.801808D-01 + MO Center= 3.3D-16, 2.7D-17, 1.6D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.207715 1 Ar px 8 -1.059142 1 Ar px + 5 0.294218 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 5.814225D-01 + MO Center= 1.0D-16, -2.6D-15, -2.5D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.959860 1 Ar s 3 -1.315187 1 Ar s + 14 -0.266566 1 Ar dxx 17 -0.266566 1 Ar dyy + 19 -0.266566 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.001184D+00 + MO Center= 1.8D-18, 1.9D-16, -3.5D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.871112 1 Ar dzz 17 0.827387 1 Ar dyy + 16 0.221055 1 Ar dxz 18 0.195855 1 Ar dyz + + Vector 15 Occ=0.000000D+00 E= 1.001184D+00 + MO Center= 5.4D-17, -4.7D-17, 6.6D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.403730 1 Ar dxz 15 -0.868204 1 Ar dxy + 18 0.422158 1 Ar dyz 19 0.172459 1 Ar dzz + + Vector 16 Occ=0.000000D+00 E= 1.001184D+00 + MO Center= 1.7D-17, 1.7D-16, 1.1D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.997560 1 Ar dxx 17 -0.540206 1 Ar dyy + 19 -0.457354 1 Ar dzz + + Vector 17 Occ=0.000000D+00 E= 1.001184D+00 + MO Center= -6.1D-17, 1.1D-17, 1.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.482007 1 Ar dxy 16 0.892300 1 Ar dxz + + Vector 18 Occ=0.000000D+00 E= 1.001184D+00 + MO Center= 1.3D-16, -4.5D-16, 2.7D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.665934 1 Ar dyz 16 -0.422476 1 Ar dxz + 15 0.166422 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.331142D+00 + MO Center= -1.5D-17, -5.6D-18, -7.0D-18, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.834409 1 Ar s 14 -2.023610 1 Ar dxx + 17 -2.023610 1 Ar dyy 19 -2.023610 1 Ar dzz + 4 0.905653 1 Ar s 2 0.678273 1 Ar s + 1 -0.197464 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.7s wall: 1.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 3 6 9 8 7 10 + overlap 1.000 1.000 0.719 0.788 0.615 1.000 0.898 0.846 0.932 0.971 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 14 16 18 17 19 + overlap 0.956 0.961 1.000 0.956 0.981 0.999 0.753 0.729 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.24E-4 2.26E-4 4.51E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.50E-2 2.60E-2 2.55E-2 2.55E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.23 0.23 0.23 0.23 0.23 0.23 4.70E-2 0.0 0.0 0.0 +dft:xcrho 40 47 60 6.90E-2 7.00E-2 7.10E-2 6.70E-2 6.82E-2 6.96E-2 1.16E-3 0.0 0.0 0.0 +dft:tabcd 40 47 60 4.00E-2 4.37E-2 4.60E-2 4.27E-2 4.38E-2 4.63E-2 7.72E-4 0.0 0.0 0.0 +dft:ebf 40 47 60 1.70E-2 1.75E-2 1.90E-2 1.70E-2 1.75E-2 1.87E-2 3.11E-4 0.0 0.0 0.0 +dft:excf 40 47 60 6.30E-2 6.75E-2 7.20E-2 6.46E-2 6.74E-2 7.10E-2 1.18E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.08E-4 7.09E-4 7.10E-4 6.46E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 1.00E-3 1.00E-3 1.00E-3 3.70E-5 4.39E-5 4.86E-5 9.73E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.63E-4 9.65E-4 9.66E-4 9.66E-5 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 3.42E-3 3.42E-3 3.42E-3 6.84E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.23 0.23 0.23 0.24 0.24 0.24 4.71E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 2.16E-3 2.23E-3 2.25E-3 2.97E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 7.50E-3 1.00E-2 9.61E-3 9.65E-3 9.67E-3 9.67E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.27 0.27 0.27 0.28 0.28 0.28 0.28 0.0 0.0 0.0 +dft:total 1 1 1 0.27 0.28 0.28 0.29 0.29 0.29 0.29 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F T 0.000000 0.000000 + 35 F F T T F 0.000000 1.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 T T F F F 1.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -31508,12 +55026,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-HF Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + M06-HF Exchange Functional 1.000 + M06-HF Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -31525,7 +55045,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -31540,7 +55060,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -31549,18 +55069,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-HF (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -31569,190 +55083,478 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 21.4 + Time prior to 1st pass: 21.4 - Time after variat. SCF: 148.4 - Time prior to 1st pass: 148.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4792207940 -5.27D+02 1.00D-02 3.06D-01 148.7 - d= 0,ls=0.0,diis 2 -527.4850879327 -5.87D-03 1.66D-03 1.96D-03 149.0 - d= 0,ls=0.0,diis 3 -527.4851683577 -8.04D-05 4.78D-04 7.31D-05 149.3 - d= 0,ls=0.0,diis 4 -527.4851745818 -6.22D-06 6.88D-05 1.78D-06 149.7 - d= 0,ls=0.0,diis 5 -527.4851747870 -2.05D-07 3.15D-06 2.75D-09 150.0 + d= 0,ls=0.0,diis 1 -527.4792207979 -5.27D+02 5.01D-03 7.65D-02 21.4 + 5.01D-03 7.65D-02 + d= 0,ls=0.0,diis 2 -527.4850879367 -5.87D-03 8.28D-04 4.90D-04 21.5 + 8.28D-04 4.90D-04 + d= 0,ls=0.0,diis 3 -527.4851683575 -8.04D-05 2.39D-04 1.83D-05 21.5 + 2.39D-04 1.83D-05 + d= 0,ls=0.0,diis 4 -527.4851745815 -6.22D-06 3.44D-05 4.46D-07 21.6 + 3.44D-05 4.46D-07 + d= 0,ls=0.0,diis 5 -527.4851747867 -2.05D-07 1.58D-06 6.87D-10 21.6 + 1.58D-06 6.87D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.485174786951 - One electron energy = -728.152731085312 - Coulomb energy = 231.529293024321 - Exchange-Corr. energy = -30.861736725960 + Total DFT energy = -527.485174786663 + One electron energy = -728.152731081211 + Coulomb energy = 231.529293020334 + Exchange-Corr. energy = -30.861736725786 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000113649 - Total iterative time = 1.6s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.176779D+02 - MO Center= 4.7D-18, 1.6D-18, 6.7D-19, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.176779D+02 + MO Center= 1.3D-18, 2.6D-18, 5.2D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996157 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.184031D+01 - MO Center= -1.1D-16, -2.5D-17, -3.6D-17, r^2= 5.8D-02 + + Vector 2 Occ=1.000000D+00 E=-1.184031D+01 + MO Center= -1.1D-16, -2.5D-17, -4.0D-17, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.042107 1 Ar s 1 -0.310532 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.410572D+00 - MO Center= -4.2D-17, 2.7D-17, 2.7D-18, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-9.410572D+00 + MO Center= 4.3D-17, 2.0D-17, -4.6D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.991995 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-9.410572D+00 - MO Center= 1.0D-16, 7.5D-19, 8.8D-18, r^2= 4.9D-02 + 5 0.725000 1 Ar px 7 -0.684894 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-9.410572D+00 + MO Center= -5.9D-18, -2.8D-18, -4.5D-18, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.959185 1 Ar px 7 0.275055 1 Ar pz - - Vector 5 Occ=2.000000D+00 E=-9.410572D+00 - MO Center= -7.5D-18, 6.3D-18, 3.6D-17, r^2= 4.9D-02 + 6 0.817778 1 Ar py 7 -0.441786 1 Ar pz + 5 -0.364629 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-9.410572D+00 + MO Center= 4.9D-17, 5.1D-17, 1.1D-16, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.953106 1 Ar pz 5 -0.277204 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-1.187016D+00 - MO Center= -1.9D-15, -2.4D-15, -2.5D-15, r^2= 6.6D-01 + 5 0.581644 1 Ar px 7 0.576745 1 Ar pz + 6 0.570915 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-1.187016D+00 + MO Center= -8.4D-16, -9.0D-16, -6.5D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.667041 1 Ar s 4 0.484764 1 Ar s 2 0.404831 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-5.857492D-01 - MO Center= 2.0D-15, 4.1D-15, -1.0D-15, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-5.857492D-01 + MO Center= 1.5D-15, 1.5D-15, 1.5D-15, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.712869 1 Ar py 8 0.353532 1 Ar px - 12 0.290589 1 Ar py 6 -0.273893 1 Ar py - 10 -0.181514 1 Ar pz - - Vector 8 Occ=2.000000D+00 E=-5.857492D-01 - MO Center= 2.8D-15, -1.2D-15, 1.1D-15, r^2= 9.3D-01 + 9 0.491608 1 Ar py 8 0.473252 1 Ar px + 10 0.447737 1 Ar pz 12 0.200396 1 Ar py + 11 0.192913 1 Ar px 6 -0.188882 1 Ar py + 5 -0.181829 1 Ar px 13 0.182513 1 Ar pz + 7 -0.172027 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-5.857492D-01 + MO Center= -3.3D-17, -7.5D-17, 4.4D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.726029 1 Ar px 9 -0.305731 1 Ar py - 11 0.295954 1 Ar px 5 -0.278950 1 Ar px - 10 0.213363 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-5.857492D-01 - MO Center= -6.8D-16, 1.7D-15, 4.7D-15, r^2= 9.3D-01 + 10 0.681186 1 Ar pz 8 -0.344768 1 Ar px + 9 -0.288504 1 Ar py 13 0.277674 1 Ar pz + 7 -0.261721 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-5.857492D-01 + MO Center= 8.1D-17, 1.1D-16, -2.3D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.766579 1 Ar pz 13 0.312483 1 Ar pz - 7 -0.294530 1 Ar pz 9 0.253891 1 Ar py - + 9 -0.584124 1 Ar py 8 0.568579 1 Ar px + 12 -0.238108 1 Ar py 11 0.231772 1 Ar px + 6 0.224428 1 Ar py 5 -0.218456 1 Ar px + Vector 10 Occ=0.000000D+00 E= 5.179343D-01 - MO Center= -9.0D-15, -7.1D-16, 9.3D-16, r^2= 2.5D+00 + MO Center= -7.8D-16, 7.9D-16, -2.8D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.203351 1 Ar px 8 -1.054759 1 Ar px - 5 0.292378 1 Ar px - + 13 1.126931 1 Ar pz 10 -0.987776 1 Ar pz + 12 -0.316525 1 Ar py 11 0.313555 1 Ar px + 9 0.277440 1 Ar py 7 0.273810 1 Ar pz + 8 -0.274837 1 Ar px + Vector 11 Occ=0.000000D+00 E= 5.179343D-01 - MO Center= -6.4D-16, -4.6D-15, -1.0D-14, r^2= 2.5D+00 + MO Center= -2.9D-15, -2.8D-15, -1.8D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.100217 1 Ar pz 10 -0.964361 1 Ar pz - 12 0.504157 1 Ar py 9 -0.441903 1 Ar py - 7 0.267320 1 Ar pz - + 11 0.856441 1 Ar px 12 0.857311 1 Ar py + 8 -0.750686 1 Ar px 9 -0.751449 1 Ar py + 5 0.208089 1 Ar px 6 0.208301 1 Ar py + Vector 12 Occ=0.000000D+00 E= 5.179343D-01 - MO Center= 5.4D-16, -2.9D-15, 1.3D-15, r^2= 2.5D+00 + MO Center= 6.3D-16, -5.6D-16, -4.1D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.098137 1 Ar py 9 -0.962537 1 Ar py - 13 -0.495959 1 Ar pz 10 0.434718 1 Ar pz - 6 0.266814 1 Ar py - + 11 0.797917 1 Ar px 12 -0.795807 1 Ar py + 8 -0.699389 1 Ar px 9 0.697540 1 Ar py + 13 -0.445532 1 Ar pz 10 0.390517 1 Ar pz + 5 0.193870 1 Ar px 6 -0.193357 1 Ar py + Vector 13 Occ=0.000000D+00 E= 6.208526D-01 - MO Center= 6.6D-15, 5.9D-15, 5.6D-15, r^2= 1.7D+00 + MO Center= 2.2D-15, 2.0D-15, 2.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.947493 1 Ar s 3 -1.356567 1 Ar s 14 -0.247337 1 Ar dxx 17 -0.247337 1 Ar dyy 19 -0.247337 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.094504D+00 - MO Center= -7.2D-17, 7.2D-17, -2.8D-16, r^2= 5.8D-01 + MO Center= -7.5D-18, -2.4D-16, 2.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.680309 1 Ar dxz 15 -0.398260 1 Ar dxy - + 19 -0.886524 1 Ar dzz 17 0.842937 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 1.094504D+00 - MO Center= -1.2D-16, -3.2D-16, -8.8D-17, r^2= 5.8D-01 + MO Center= -5.9D-17, -6.9D-17, 4.2D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.682758 1 Ar dxy 16 0.401880 1 Ar dxz - + 14 0.998179 1 Ar dxx 17 -0.536412 1 Ar dyy + 19 -0.461766 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 1.094504D+00 - MO Center= 1.0D-17, -1.2D-16, -3.1D-16, r^2= 5.8D-01 + MO Center= 7.3D-17, -7.6D-17, 5.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.721144 1 Ar dyz - + 15 1.215221 1 Ar dxy 18 1.181628 1 Ar dyz + 16 0.353618 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 1.094504D+00 - MO Center= -1.2D-17, -1.4D-16, -2.6D-16, r^2= 5.8D-01 + MO Center= -9.6D-17, 5.7D-17, 2.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.955790 1 Ar dzz 17 -0.729957 1 Ar dyy - 14 -0.225833 1 Ar dxx - + 15 1.161013 1 Ar dxy 18 -0.929779 1 Ar dyz + 16 -0.886767 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 1.094504D+00 - MO Center= -4.2D-18, -2.1D-16, 7.1D-17, r^2= 5.8D-01 + MO Center= 4.0D-17, -2.6D-17, -8.0D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.971340 1 Ar dxx 17 -0.678202 1 Ar dyy - 19 -0.293139 1 Ar dzz - + 16 1.444235 1 Ar dxz 18 -0.858553 1 Ar dyz + 15 0.414258 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.305126D+00 - MO Center= 1.8D-16, 1.8D-16, 1.9D-16, r^2= 6.6D-01 + MO Center= 7.8D-17, 7.1D-17, 5.5D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.815459 1 Ar s 14 -2.026028 1 Ar dxx 17 -2.026028 1 Ar dyy 19 -2.026028 1 Ar dzz 4 0.919530 1 Ar s 2 0.681266 1 Ar s 1 -0.197646 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.176779D+02 + MO Center= -1.0D-18, 2.0D-18, 1.3D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996157 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.184031D+01 + MO Center= -7.7D-17, 4.5D-17, 9.7D-19, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042107 1 Ar s 1 -0.310532 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.410572D+00 + MO Center= 6.9D-17, -4.0D-17, -2.5D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.793595 1 Ar px 6 -0.504265 1 Ar py + 7 -0.335876 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-9.410572D+00 + MO Center= -1.1D-17, -2.7D-17, 4.7D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.793697 1 Ar pz 6 -0.603863 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-9.410572D+00 + MO Center= -1.9D-17, 5.9D-17, 4.3D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.614781 1 Ar py 5 0.603997 1 Ar px + 7 0.504104 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.187016D+00 + MO Center= -7.4D-16, -6.9D-16, -9.1D-16, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.667041 1 Ar s 4 0.484764 1 Ar s + 2 0.404831 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-5.857492D-01 + MO Center= -4.9D-17, -3.6D-19, 2.2D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.583470 1 Ar px 10 -0.534095 1 Ar pz + 11 0.237842 1 Ar px 5 -0.224177 1 Ar px + 13 -0.217715 1 Ar pz 7 0.205206 1 Ar pz + 9 -0.201047 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-5.857492D-01 + MO Center= 1.7D-17, -1.5D-16, 4.9D-18, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.599260 1 Ar py 10 -0.495799 1 Ar pz + 8 -0.247356 1 Ar px 12 0.244278 1 Ar py + 6 -0.230243 1 Ar py 13 -0.202104 1 Ar pz + 7 0.190493 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-5.857492D-01 + MO Center= 1.6D-15, 1.7D-15, 1.1D-15, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.514288 1 Ar px 9 0.516316 1 Ar py + 10 0.367477 1 Ar pz 11 0.209641 1 Ar px + 12 0.210467 1 Ar py 5 -0.197596 1 Ar px + 6 -0.198375 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 5.179343D-01 + MO Center= 3.1D-16, -8.0D-17, -3.1D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.205316 1 Ar pz 10 -1.056482 1 Ar pz + 7 0.292855 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 5.179343D-01 + MO Center= -8.7D-16, 7.1D-16, -1.2D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.955794 1 Ar px 8 -0.837771 1 Ar px + 12 -0.737130 1 Ar py 9 0.646108 1 Ar py + 5 0.232229 1 Ar px 6 -0.179100 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 5.179343D-01 + MO Center= -2.2D-15, -2.9D-15, -1.8D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.961720 1 Ar py 9 -0.842966 1 Ar py + 11 0.734478 1 Ar px 8 -0.643783 1 Ar px + 6 0.233669 1 Ar py 5 0.178456 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 6.208526D-01 + MO Center= 2.0D-15, 1.5D-15, 2.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.947493 1 Ar s 3 -1.356567 1 Ar s + 14 -0.247337 1 Ar dxx 17 -0.247337 1 Ar dyy + 19 -0.247337 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.094504D+00 + MO Center= -2.0D-17, 1.0D-16, 1.5D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.973540 1 Ar dzz 14 -0.508558 1 Ar dxx + 17 -0.464982 1 Ar dyy 18 -0.311970 1 Ar dyz + 15 -0.236007 1 Ar dxy + + Vector 15 Occ=0.000000D+00 E= 1.094504D+00 + MO Center= -1.2D-16, 1.7D-17, -1.1D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.920528 1 Ar dyz 15 0.868512 1 Ar dxy + 17 -0.587099 1 Ar dyy 16 0.567819 1 Ar dxz + 14 0.395824 1 Ar dxx 19 0.191274 1 Ar dzz + + Vector 16 Occ=0.000000D+00 E= 1.094504D+00 + MO Center= -1.1D-16, 4.6D-17, 2.7D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.797341 1 Ar dxy 14 0.749855 1 Ar dxx + 17 -0.654964 1 Ar dyy 16 -0.428756 1 Ar dxz + 18 -0.424129 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.094504D+00 + MO Center= -5.2D-18, 1.1D-17, 1.1D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.454356 1 Ar dxz 18 -0.921126 1 Ar dyz + + Vector 18 Occ=0.000000D+00 E= 1.094504D+00 + MO Center= 1.9D-17, -1.1D-16, 2.8D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.245467 1 Ar dxy 18 -1.013382 1 Ar dyz + 16 -0.613892 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.305126D+00 + MO Center= 7.2D-17, 7.5D-17, 8.9D-17, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.815459 1 Ar s 14 -2.026028 1 Ar dxx + 17 -2.026028 1 Ar dyy 19 -2.026028 1 Ar dzz + 4 0.919530 1 Ar s 2 0.681266 1 Ar s + 1 -0.197646 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.7s wall: 1.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 7 8 10 + overlap 1.000 1.000 0.832 0.830 0.996 1.000 0.993 0.761 0.767 0.895 + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 14 16 15 18 17 19 + overlap 0.990 0.886 1.000 0.856 0.769 0.791 0.979 0.960 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.29E-4 2.32E-4 2.33E-4 4.66E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.42E-2 2.50E-2 2.54E-2 2.54E-2 2.54E-2 2.54E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.24 0.24 0.25 0.25 0.25 0.25 5.01E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 6.20E-2 6.55E-2 6.90E-2 6.49E-2 6.89E-2 7.22E-2 1.20E-3 0.0 0.0 0.0 +dft:tabcd 35 47 60 4.20E-2 4.50E-2 4.80E-2 4.29E-2 4.38E-2 4.50E-2 7.50E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.70E-2 1.80E-2 1.90E-2 1.71E-2 1.81E-2 1.93E-2 3.21E-4 0.0 0.0 0.0 +dft:excf 35 47 60 7.20E-2 7.52E-2 7.90E-2 7.20E-2 7.58E-2 8.19E-2 1.37E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.12E-4 7.13E-4 7.14E-4 6.49E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.77E-5 4.05E-5 8.11E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 9.85E-4 9.85E-4 9.87E-4 9.87E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.38E-3 3.38E-3 3.39E-3 6.77E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.24 0.24 0.25 0.25 0.25 0.25 5.03E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.00E-3 4.00E-3 2.15E-3 2.21E-3 2.23E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 6.75E-3 1.00E-2 9.80E-3 9.84E-3 9.86E-3 9.86E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.27 0.28 0.29 0.30 0.30 0.30 0.30 0.0 0.0 0.0 +dft:total 1 1 1 0.28 0.29 0.30 0.30 0.30 0.30 0.30 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.522300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 T T T T T 1.000000 1.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -31770,12 +55572,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M08-HX Method XC Functional + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + M08-HX Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -31787,7 +55591,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -31802,7 +55606,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -31811,18 +55615,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.52230000 Hartree-Fock Exchange - 1.00000000 M08-HX (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -31831,199 +55629,476 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 21.7 + Time prior to 1st pass: 21.7 - Time after variat. SCF: 150.1 - Time prior to 1st pass: 150.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4527664060 -5.27D+02 6.54D-03 1.90D-01 150.4 - d= 0,ls=0.0,diis 2 -527.4551366201 -2.37D-03 7.36D-04 1.58D-04 150.6 - d= 0,ls=0.0,diis 3 -527.4551475297 -1.09D-05 2.87D-04 2.31D-05 150.9 - d= 0,ls=0.0,diis 4 -527.4551502020 -2.67D-06 4.14D-05 7.25D-07 151.2 - d= 0,ls=0.0,diis 5 -527.4551502810 -7.89D-08 9.73D-07 2.09D-10 151.5 + d= 0,ls=0.0,diis 1 -527.4527663935 -5.27D+02 3.27D-03 4.74D-02 21.7 + 3.27D-03 4.74D-02 + d= 0,ls=0.0,diis 2 -527.4551366080 -2.37D-03 3.68D-04 3.94D-05 21.7 + 3.68D-04 3.94D-05 + d= 0,ls=0.0,diis 3 -527.4551475294 -1.09D-05 1.44D-04 5.78D-06 21.8 + 1.44D-04 5.78D-06 + d= 0,ls=0.0,diis 4 -527.4551502017 -2.67D-06 2.07D-05 1.81D-07 21.8 + 2.07D-05 1.81D-07 + d= 0,ls=0.0,diis 5 -527.4551502806 -7.89D-08 4.87D-07 5.23D-11 21.9 + 4.87D-07 5.23D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.455150280972 - One electron energy = -728.102494273652 - Coulomb energy = 231.476000245478 - Exchange-Corr. energy = -30.828656252797 + Total DFT energy = -527.455150280624 + One electron energy = -728.102494261410 + Coulomb energy = 231.476000232727 + Exchange-Corr. energy = -30.828656251941 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000113603 - Total iterative time = 1.4s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.162789D+02 - MO Center= -3.8D-19, -1.4D-19, 3.1D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.162789D+02 + MO Center= 2.1D-18, 7.4D-19, -9.0D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.995944 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.145894D+01 - MO Center= -1.4D-16, -1.0D-16, -7.5D-17, r^2= 5.8D-02 + + Vector 2 Occ=1.000000D+00 E=-1.145894D+01 + MO Center= 1.1D-17, -5.9D-17, -9.4D-17, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.045063 1 Ar s 1 -0.311854 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.017378D+00 - MO Center= 1.0D-16, 1.1D-17, 4.5D-17, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-9.017378D+00 + MO Center= 2.2D-17, 2.7D-17, 3.0D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.865452 1 Ar px 7 0.445280 1 Ar pz - 6 0.217079 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-9.017378D+00 - MO Center= -2.6D-18, 1.7D-17, 1.1D-18, r^2= 4.9D-02 + 5 0.783970 1 Ar px 7 0.539248 1 Ar pz + 6 0.298340 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-9.017378D+00 + MO Center= -3.1D-17, -1.9D-18, 2.3D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.832347 1 Ar py 5 -0.401540 1 Ar px - 7 0.374658 1 Ar pz - - Vector 5 Occ=2.000000D+00 E=-9.017378D+00 - MO Center= 1.2D-17, 2.9D-17, -3.1D-17, r^2= 4.9D-02 + 7 -0.713678 1 Ar pz 6 0.652912 1 Ar py + 5 0.242433 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-9.017378D+00 + MO Center= -4.7D-17, 4.7D-17, 2.9D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.809791 1 Ar pz 6 -0.504459 1 Ar py - 5 -0.290110 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-1.067840D+00 - MO Center= 2.5D-16, -2.7D-18, 1.9D-16, r^2= 6.6D-01 + 6 0.692173 1 Ar py 5 -0.566588 1 Ar px + 7 0.440771 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.067840D+00 + MO Center= -1.1D-16, -1.2D-16, -8.6D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.632943 1 Ar s 4 0.468557 1 Ar s 2 0.397893 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.975459D-01 - MO Center= -7.8D-18, 2.5D-16, 5.0D-17, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-4.975459D-01 + MO Center= -1.2D-16, -2.1D-16, 1.7D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.547872 1 Ar px 9 0.545697 1 Ar py - 10 0.261097 1 Ar pz 11 0.223312 1 Ar px - 12 0.222426 1 Ar py 5 -0.212321 1 Ar px - 6 -0.211478 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-4.975459D-01 - MO Center= 1.3D-17, 8.6D-17, -2.8D-16, r^2= 9.3D-01 + 10 0.771010 1 Ar pz 13 0.314263 1 Ar pz + 7 -0.298796 1 Ar pz 9 -0.257077 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-4.975459D-01 + MO Center= 2.7D-16, 3.9D-17, 3.9D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.606888 1 Ar py 8 -0.495341 1 Ar px - 12 0.247367 1 Ar py 6 -0.235192 1 Ar py - 10 -0.229008 1 Ar pz 11 -0.201901 1 Ar px - 5 0.191964 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-4.975459D-01 - MO Center= -1.1D-16, -7.4D-17, 8.1D-17, r^2= 9.3D-01 + 9 0.669975 1 Ar py 8 0.429182 1 Ar px + 12 0.273081 1 Ar py 6 -0.259641 1 Ar py + 10 0.181819 1 Ar pz 11 0.174934 1 Ar px + 5 -0.166324 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-4.975459D-01 + MO Center= -1.7D-16, 7.7D-17, -3.5D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.738583 1 Ar pz 8 -0.347267 1 Ar px - 13 0.301046 1 Ar pz 7 -0.286229 1 Ar pz - + 8 0.690179 1 Ar px 9 -0.388802 1 Ar py + 11 0.281316 1 Ar px 5 -0.267471 1 Ar px + 10 -0.196487 1 Ar pz 12 -0.158475 1 Ar py + 6 0.150676 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.756496D-01 - MO Center= -8.5D-18, 3.6D-16, -4.6D-17, r^2= 2.5D+00 + MO Center= -3.7D-16, -7.2D-16, -5.9D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.210383 1 Ar py 9 -1.060893 1 Ar py - 6 0.295395 1 Ar py - + 12 0.889127 1 Ar py 9 -0.779314 1 Ar py + 13 0.704080 1 Ar pz 10 -0.617121 1 Ar pz + 11 0.426875 1 Ar px 8 -0.374153 1 Ar px + 6 0.216992 1 Ar py 7 0.171831 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 4.756496D-01 - MO Center= -1.8D-15, -1.1D-16, 4.5D-16, r^2= 2.5D+00 + MO Center= -6.4D-17, 3.0D-17, -6.2D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.170031 1 Ar px 8 -1.025524 1 Ar px - 13 -0.310132 1 Ar pz 5 0.285547 1 Ar px - 10 0.271828 1 Ar pz - + 13 0.914524 1 Ar pz 10 -0.801574 1 Ar pz + 12 -0.784941 1 Ar py 9 0.687996 1 Ar py + 7 0.223190 1 Ar pz 6 -0.191566 1 Ar py + Vector 12 Occ=0.000000D+00 E= 4.756496D-01 - MO Center= -1.7D-16, 5.1D-17, -6.5D-16, r^2= 2.5D+00 + MO Center= 2.3D-16, -1.0D-16, -1.1D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.171178 1 Ar pz 10 -1.026530 1 Ar pz - 11 0.310989 1 Ar px 7 0.285827 1 Ar pz - 8 -0.272580 1 Ar px - + 11 1.127060 1 Ar px 8 -0.987861 1 Ar px + 13 -0.369345 1 Ar pz 10 0.323728 1 Ar pz + 5 0.275060 1 Ar px 12 -0.248632 1 Ar py + 9 0.217924 1 Ar py + Vector 13 Occ=0.000000D+00 E= 5.878948D-01 - MO Center= 2.0D-15, -4.3D-16, 9.9D-17, r^2= 1.7D+00 + MO Center= -6.8D-17, 7.9D-16, 8.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.955180 1 Ar s 3 -1.329212 1 Ar s 14 -0.260633 1 Ar dxx 17 -0.260633 1 Ar dyy 19 -0.260633 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.001404D+00 - MO Center= -1.7D-17, -1.9D-16, -8.7D-17, r^2= 5.8D-01 + MO Center= -7.1D-18, -1.8D-16, 2.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.633781 1 Ar dyz 19 -0.282507 1 Ar dzz - 14 0.260788 1 Ar dxx 16 0.150892 1 Ar dxz - + 17 0.902262 1 Ar dyy 19 -0.823241 1 Ar dzz + Vector 15 Occ=0.000000D+00 E= 1.001404D+00 - MO Center= -2.2D-17, -2.4D-17, 1.0D-17, r^2= 5.8D-01 + MO Center= -2.1D-16, 1.5D-17, -2.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.598213 1 Ar dxy 16 -0.652004 1 Ar dxz - + 14 0.989884 1 Ar dxx 19 -0.561106 1 Ar dzz + 17 -0.428779 1 Ar dyy 15 0.155161 1 Ar dxy + Vector 16 Occ=0.000000D+00 E= 1.001404D+00 - MO Center= 4.6D-19, 5.6D-17, 6.5D-17, r^2= 5.8D-01 + MO Center= -5.4D-17, -1.3D-17, -4.6D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.913368 1 Ar dxx 19 -0.655032 1 Ar dzz - 18 -0.535711 1 Ar dyz 17 -0.258337 1 Ar dyy - 15 0.189115 1 Ar dxy - + 15 1.382409 1 Ar dxy 16 0.982733 1 Ar dxz + 18 0.285038 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 1.001404D+00 - MO Center= -7.1D-17, -2.2D-17, 1.3D-17, r^2= 5.8D-01 + MO Center= 5.9D-17, 1.9D-16, -2.6D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.937245 1 Ar dyy 19 -0.640531 1 Ar dzz - 16 0.438502 1 Ar dxz 14 -0.296714 1 Ar dxx - 18 -0.200004 1 Ar dyz - + 18 1.683200 1 Ar dyz 15 -0.396618 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 1.001404D+00 - MO Center= -1.8D-16, 2.8D-17, 2.2D-17, r^2= 5.8D-01 + MO Center= 1.8D-16, 7.8D-17, -1.3D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.530582 1 Ar dxz 15 0.619940 1 Ar dxy - 19 0.282202 1 Ar dzz 17 -0.228221 1 Ar dyy - + 16 1.417616 1 Ar dxz 15 -0.951948 1 Ar dxy + 18 -0.287942 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.371836D+00 - MO Center= 6.3D-17, 3.0D-17, -3.0D-17, r^2= 6.5D-01 + MO Center= -1.8D-17, -2.0D-17, -2.5D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.830837 1 Ar s 14 -2.024407 1 Ar dxx 17 -2.024407 1 Ar dyy 19 -2.024407 1 Ar dzz 4 0.911584 1 Ar s 2 0.680880 1 Ar s 1 -0.198186 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.162789D+02 + MO Center= 1.1D-19, -1.4D-18, -6.8D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995944 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.145894D+01 + MO Center= -3.4D-17, -1.2D-17, 1.7D-16, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045063 1 Ar s 1 -0.311854 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.017378D+00 + MO Center= 2.1D-17, -2.5D-17, -9.0D-18, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.728480 1 Ar px 6 -0.621621 1 Ar py + 7 -0.278043 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-9.017378D+00 + MO Center= 4.4D-17, 1.1D-16, -8.1D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.700902 1 Ar py 7 -0.607464 1 Ar pz + 5 0.366234 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-9.017378D+00 + MO Center= -1.6D-17, -4.8D-17, -5.2D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.740327 1 Ar pz 5 0.574102 1 Ar px + 6 0.341654 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-1.067840D+00 + MO Center= 1.1D-16, 6.3D-17, -3.9D-17, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.632943 1 Ar s 4 0.468557 1 Ar s + 2 0.397893 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.975459D-01 + MO Center= 8.6D-17, -2.4D-16, 3.1D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.707828 1 Ar py 8 -0.353233 1 Ar px + 12 0.288510 1 Ar py 6 -0.274310 1 Ar py + 10 -0.200818 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-4.975459D-01 + MO Center= -1.5D-16, -2.7D-17, -3.6D-18, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.728449 1 Ar pz 8 -0.367340 1 Ar px + 13 0.296915 1 Ar pz 7 -0.282302 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-4.975459D-01 + MO Center= 5.4D-17, -3.9D-18, 8.9D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.637503 1 Ar px 9 0.405655 1 Ar py + 10 0.308474 1 Ar pz 11 0.259846 1 Ar px + 5 -0.247057 1 Ar px 12 0.165345 1 Ar py + 6 -0.157207 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.756496D-01 + MO Center= 1.5D-17, 3.6D-17, 3.2D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.924222 1 Ar pz 10 -0.810075 1 Ar pz + 12 0.747778 1 Ar py 9 -0.655422 1 Ar py + 11 -0.234819 1 Ar px 7 0.225557 1 Ar pz + 8 0.205818 1 Ar px 6 0.182496 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 4.756496D-01 + MO Center= -7.2D-17, 2.7D-17, -2.4D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.182195 1 Ar px 8 -1.036186 1 Ar px + 5 0.288516 1 Ar px 13 0.262050 1 Ar pz + 10 -0.229685 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 4.756496D-01 + MO Center= 3.0D-16, 2.2D-15, -1.7D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.952409 1 Ar py 9 -0.834781 1 Ar py + 13 -0.738675 1 Ar pz 10 0.647444 1 Ar pz + 6 0.232436 1 Ar py 7 -0.180274 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 5.878948D-01 + MO Center= -2.2D-16, -2.2D-15, 1.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.955180 1 Ar s 3 -1.329212 1 Ar s + 14 -0.260633 1 Ar dxx 17 -0.260633 1 Ar dyy + 19 -0.260633 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.001404D+00 + MO Center= 9.2D-18, -1.6D-16, 1.0D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.925054 1 Ar dyy 19 -0.769570 1 Ar dzz + 18 -0.177266 1 Ar dyz 14 -0.155484 1 Ar dxx + + Vector 15 Occ=0.000000D+00 E= 1.001404D+00 + MO Center= -1.0D-16, -2.3D-17, 4.1D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.586508 1 Ar dxy 18 -0.580231 1 Ar dyz + 19 0.174702 1 Ar dzz 14 -0.172733 1 Ar dxx + 16 0.160006 1 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 1.001404D+00 + MO Center= -5.0D-17, -4.5D-17, -1.7D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.966997 1 Ar dxx 19 -0.603523 1 Ar dzz + 17 -0.363474 1 Ar dyy 15 0.354145 1 Ar dxy + + Vector 17 Occ=0.000000D+00 E= 1.001404D+00 + MO Center= -4.2D-17, -1.0D-16, 8.2D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.588173 1 Ar dyz 15 0.537058 1 Ar dxy + 16 0.392402 1 Ar dxz + + Vector 18 Occ=0.000000D+00 E= 1.001404D+00 + MO Center= -8.7D-17, 1.6D-17, -2.6D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.670880 1 Ar dxz 18 -0.331080 1 Ar dyz + 15 -0.248419 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.371836D+00 + MO Center= 2.8D-17, 3.2D-17, -7.0D-18, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.830837 1 Ar s 14 -2.024407 1 Ar dxx + 17 -2.024407 1 Ar dyy 19 -2.024407 1 Ar dzz + 4 0.911584 1 Ar s 2 0.680880 1 Ar s + 1 -0.198186 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.5s wall: 1.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 9 7 10 + overlap 1.000 1.000 0.957 0.985 0.971 1.000 0.793 0.903 0.720 0.828 + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 14 16 15 17 18 19 + overlap 0.958 0.833 1.000 0.985 0.981 0.751 0.827 0.899 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.25E-4 2.27E-4 4.53E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.20E-2 2.37E-2 2.50E-2 2.54E-2 2.54E-2 2.54E-2 2.54E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.20 0.20 0.20 0.20 0.20 0.20 4.07E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 6.40E-2 6.80E-2 7.20E-2 6.53E-2 6.92E-2 7.29E-2 1.32E-3 0.0 0.0 0.0 +dft:tabcd 40 47 55 4.20E-2 4.45E-2 4.80E-2 4.27E-2 4.47E-2 4.69E-2 8.54E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.60E-2 1.80E-2 2.10E-2 1.71E-2 1.78E-2 1.89E-2 3.44E-4 0.0 0.0 0.0 +dft:excf 40 47 55 3.10E-2 3.35E-2 3.60E-2 3.15E-2 3.28E-2 3.43E-2 6.24E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 7.12E-4 7.13E-4 7.16E-4 6.51E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.89E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 9.75E-4 9.76E-4 9.77E-4 9.77E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 3.39E-3 3.39E-3 3.39E-3 6.79E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.20 0.20 0.20 0.20 0.20 0.20 4.08E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 2.14E-3 2.20E-3 2.23E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 8.25E-3 1.00E-2 9.75E-3 9.80E-3 9.81E-3 9.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.23 0.24 0.24 0.25 0.25 0.25 0.25 0.0 0.0 0.0 +dft:total 1 1 1 0.24 0.25 0.25 0.26 0.26 0.26 0.26 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.2s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.567900 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 T T T T T 1.000000 1.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -32041,12 +56116,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M08-SO Method XC Functional + Hartree-Fock (Exact) Exchange 0.568 + M08-SO gradient correction 1.000 + M08-SO Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -32058,7 +56135,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -32073,7 +56150,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -32082,18 +56159,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.56790000 Hartree-Fock Exchange - 1.00000000 M08-SO (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -32102,190 +56173,472 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 21.9 + Time prior to 1st pass: 21.9 - Time after variat. SCF: 151.6 - Time prior to 1st pass: 151.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4492359169 -5.27D+02 7.83D-03 2.59D-01 151.8 - d= 0,ls=0.0,diis 2 -527.4530073997 -3.77D-03 7.23D-04 1.74D-04 152.1 - d= 0,ls=0.0,diis 3 -527.4530177586 -1.04D-05 3.05D-04 2.46D-05 152.4 - d= 0,ls=0.0,diis 4 -527.4530206427 -2.88D-06 5.12D-05 1.09D-06 152.6 - d= 0,ls=0.0,diis 5 -527.4530207652 -1.22D-07 3.59D-07 4.50D-11 152.9 + d= 0,ls=0.0,diis 1 -527.4492359015 -5.27D+02 3.91D-03 6.47D-02 21.9 + 3.91D-03 6.47D-02 + d= 0,ls=0.0,diis 2 -527.4530073847 -3.77D-03 3.62D-04 4.35D-05 22.0 + 3.62D-04 4.35D-05 + d= 0,ls=0.0,diis 3 -527.4530177583 -1.04D-05 1.53D-04 6.14D-06 22.0 + 1.53D-04 6.14D-06 + d= 0,ls=0.0,diis 4 -527.4530206423 -2.88D-06 2.56D-05 2.74D-07 22.1 + 2.56D-05 2.74D-07 + d= 0,ls=0.0,diis 5 -527.4530207648 -1.22D-07 1.79D-07 1.13D-11 22.1 + 1.79D-07 1.13D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.453020765165 - One electron energy = -728.081620785292 - Coulomb energy = 231.449052550300 - Exchange-Corr. energy = -30.820452530173 + Total DFT energy = -527.453020764822 + One electron energy = -728.081620773534 + Coulomb energy = 231.449052538061 + Exchange-Corr. energy = -30.820452529348 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000114089 - Total iterative time = 1.4s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.162011D+02 - MO Center= -1.5D-19, 1.7D-18, -7.5D-19, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.162011D+02 + MO Center= -2.5D-18, 4.9D-19, -1.5D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996012 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.144360D+01 - MO Center= -1.3D-16, -1.1D-16, -1.2D-16, r^2= 5.8D-02 + + Vector 2 Occ=1.000000D+00 E=-1.144360D+01 + MO Center= 1.1D-17, 2.5D-17, 1.4D-17, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.043117 1 Ar s 1 -0.311073 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-9.014595D+00 - MO Center= 1.2D-16, -1.1D-17, 5.5D-17, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-9.014595D+00 + MO Center= -2.8D-19, -1.8D-18, 1.5D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.849615 1 Ar px 7 0.479410 1 Ar pz - 6 -0.204366 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-9.014595D+00 - MO Center= 3.4D-17, 9.5D-18, -4.0D-17, r^2= 4.9D-02 + 5 0.890344 1 Ar px 7 0.434662 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-9.014595D+00 + MO Center= -7.3D-18, -1.7D-17, 1.7D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.723989 1 Ar pz 5 -0.516711 1 Ar px - 6 -0.449773 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-9.014595D+00 - MO Center= 7.9D-18, 1.0D-16, 4.5D-17, r^2= 4.9D-02 + 6 0.911343 1 Ar py 7 0.307561 1 Ar pz + 5 -0.261353 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-9.014595D+00 + MO Center= 2.3D-17, 2.2D-17, -2.4D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.865670 1 Ar py 7 0.489338 1 Ar pz - - Vector 6 Occ=2.000000D+00 E=-1.070459D+00 - MO Center= 1.2D-15, 1.5D-15, 1.6D-15, r^2= 6.6D-01 + 7 0.842568 1 Ar pz 6 -0.388711 1 Ar py + 5 -0.363907 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.070459D+00 + MO Center= 3.5D-16, 4.9D-16, 2.7D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.642491 1 Ar s 4 0.462391 1 Ar s 2 0.400101 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-5.005259D-01 - MO Center= -5.1D-16, -2.4D-15, -3.9D-17, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-5.005259D-01 + MO Center= -3.8D-16, -1.0D-15, 2.3D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.804187 1 Ar py 12 0.328761 1 Ar py - 6 -0.312484 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-5.005259D-01 - MO Center= -6.0D-16, -2.6D-17, -2.2D-15, r^2= 9.3D-01 + 9 0.685326 1 Ar py 8 0.420533 1 Ar px + 12 0.280169 1 Ar py 6 -0.266298 1 Ar py + 11 0.171919 1 Ar px 5 -0.163407 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-5.005259D-01 + MO Center= -1.2D-16, -1.3D-16, -1.0D-15, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.807129 1 Ar pz 13 0.329963 1 Ar pz - 7 -0.313627 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-5.005259D-01 - MO Center= -1.1D-15, 8.8D-17, 3.6D-16, r^2= 9.3D-01 + 10 0.803659 1 Ar pz 13 0.328545 1 Ar pz + 7 -0.312279 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-5.005259D-01 + MO Center= -8.7D-17, 1.4D-16, 6.6D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.795879 1 Ar px 11 0.325364 1 Ar px - 5 -0.309256 1 Ar px - + 8 0.692475 1 Ar px 9 -0.429997 1 Ar py + 11 0.283091 1 Ar px 5 -0.269076 1 Ar px + 12 -0.175788 1 Ar py 6 0.167085 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.681257D-01 - MO Center= 5.4D-16, 8.5D-15, -4.2D-16, r^2= 2.5D+00 + MO Center= 4.8D-16, 9.6D-18, 3.6D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.209201 1 Ar py 9 -1.060513 1 Ar py - 6 0.296138 1 Ar py - + 13 1.199473 1 Ar pz 10 -1.051981 1 Ar pz + 7 0.293755 1 Ar pz 11 0.170125 1 Ar px + Vector 11 Occ=0.000000D+00 E= 4.681257D-01 - MO Center= -9.5D-17, 2.2D-16, 6.6D-15, r^2= 2.5D+00 + MO Center= 2.7D-15, 7.8D-16, -3.9D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.210855 1 Ar pz 10 -1.061963 1 Ar pz - 7 0.296542 1 Ar pz - + 11 1.146526 1 Ar px 8 -1.005545 1 Ar px + 12 0.353924 1 Ar py 9 -0.310404 1 Ar py + 5 0.280788 1 Ar px 13 -0.168016 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 4.681257D-01 - MO Center= 6.3D-15, -3.8D-16, 4.1D-18, r^2= 2.5D+00 + MO Center= -9.2D-16, 3.1D-15, -3.8D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.209572 1 Ar px 8 -1.060838 1 Ar px - 5 0.296228 1 Ar px - + 12 1.158627 1 Ar py 9 -1.016158 1 Ar py + 11 -0.352915 1 Ar px 8 0.309519 1 Ar px + 6 0.283752 1 Ar py + Vector 13 Occ=0.000000D+00 E= 5.707265D-01 - MO Center= -5.8D-15, -7.5D-15, -5.7D-15, r^2= 1.7D+00 + MO Center= -2.0D-15, -3.8D-15, -3.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.962495 1 Ar s 3 -1.303176 1 Ar s 14 -0.273109 1 Ar dxx 17 -0.273109 1 Ar dyy 19 -0.273109 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.959925D-01 - MO Center= -3.7D-18, -8.8D-17, 8.9D-17, r^2= 5.8D-01 + MO Center= 4.7D-17, 1.3D-16, 1.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.273710 1 Ar dxy 16 -1.170580 1 Ar dxz - + 15 1.721967 1 Ar dxy 16 0.155386 1 Ar dxz + Vector 15 Occ=0.000000D+00 E= 9.959925D-01 - MO Center= 2.3D-18, 3.4D-17, 1.4D-16, r^2= 5.8D-01 + MO Center= -2.7D-17, -4.9D-17, -1.8D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.299934 1 Ar dyz 15 0.814786 1 Ar dxy - 16 0.795847 1 Ar dxz - + 19 0.988428 1 Ar dzz 14 -0.620606 1 Ar dxx + 17 -0.367822 1 Ar dyy + Vector 16 Occ=0.000000D+00 E= 9.959925D-01 - MO Center= 7.9D-17, -8.7D-17, 2.3D-16, r^2= 5.8D-01 + MO Center= 5.5D-17, -3.7D-16, -8.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.137559 1 Ar dyz 16 -0.995779 1 Ar dxz - 15 -0.842795 1 Ar dxy - + 17 0.911640 1 Ar dyy 14 -0.771287 1 Ar dxx + 16 0.256824 1 Ar dxz 18 0.204048 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 9.959925D-01 - MO Center= 9.3D-17, -8.5D-18, 5.0D-16, r^2= 5.8D-01 + MO Center= -6.3D-17, -4.7D-17, -1.7D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.962854 1 Ar dzz 14 -0.712078 1 Ar dxx - 17 -0.250776 1 Ar dyy - + 16 1.628828 1 Ar dxz 18 0.485787 1 Ar dyz + 17 -0.166081 1 Ar dyy + Vector 18 Occ=0.000000D+00 E= 9.959925D-01 - MO Center= -8.6D-17, -1.2D-16, 7.8D-17, r^2= 5.8D-01 + MO Center= 6.1D-17, -1.5D-16, -3.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.965836 1 Ar dyy 14 -0.700747 1 Ar dxx - 19 -0.265089 1 Ar dzz - + 18 1.648900 1 Ar dyz 16 -0.506113 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.278750D+00 - MO Center= -3.2D-17, -2.6D-17, -8.4D-18, r^2= 6.4D-01 + MO Center= 1.8D-17, 1.9D-17, -2.7D-17, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.838210 1 Ar s 14 -2.022780 1 Ar dxx 17 -2.022780 1 Ar dyy 19 -2.022780 1 Ar dzz 4 0.898927 1 Ar s 2 0.682588 1 Ar s 1 -0.199189 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.162011D+02 + MO Center= -1.6D-18, 2.9D-18, -1.5D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996012 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.144360D+01 + MO Center= -1.7D-17, -1.6D-17, -4.1D-17, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043117 1 Ar s 1 -0.311073 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-9.014595D+00 + MO Center= 8.7D-18, 6.3D-17, 9.4D-18, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.655413 1 Ar px 6 0.650801 1 Ar py + 7 0.374617 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-9.014595D+00 + MO Center= 1.0D-17, -3.5D-17, 3.7D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.699428 1 Ar py 7 -0.624849 1 Ar pz + 5 -0.337359 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-9.014595D+00 + MO Center= -2.5D-17, 5.1D-18, 3.8D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.680200 1 Ar pz 5 0.670871 1 Ar px + 6 -0.284087 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-1.070459D+00 + MO Center= 3.9D-16, 5.3D-16, 4.1D-16, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.642491 1 Ar s 4 0.462391 1 Ar s + 2 0.400101 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-5.005259D-01 + MO Center= -6.3D-16, -8.5D-16, -4.8D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.531676 1 Ar py 8 0.516406 1 Ar px + 10 0.340171 1 Ar pz 12 0.217355 1 Ar py + 11 0.211113 1 Ar px 6 -0.206594 1 Ar py + 5 -0.200661 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-5.005259D-01 + MO Center= 9.9D-18, 1.3D-16, -2.8D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.704258 1 Ar pz 9 -0.408970 1 Ar py + 13 0.287908 1 Ar pz 7 -0.273654 1 Ar pz + 12 -0.167192 1 Ar py 6 0.158914 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-5.005259D-01 + MO Center= -4.0D-17, -3.6D-17, 3.6D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.629730 1 Ar px 9 -0.463827 1 Ar py + 11 0.257441 1 Ar px 5 -0.244695 1 Ar px + 10 -0.231033 1 Ar pz 12 -0.189618 1 Ar py + 6 0.180230 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.681257D-01 + MO Center= 3.3D-16, -5.8D-16, 2.9D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.981661 1 Ar py 9 -0.860952 1 Ar py + 11 -0.563026 1 Ar px 8 0.493794 1 Ar px + 13 -0.432848 1 Ar pz 10 0.379623 1 Ar pz + 6 0.240412 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 4.681257D-01 + MO Center= 3.0D-15, 1.5D-15, -4.9D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.072781 1 Ar px 8 -0.940867 1 Ar px + 12 0.520851 1 Ar py 9 -0.456805 1 Ar py + 5 0.262728 1 Ar px 13 -0.214173 1 Ar pz + 10 0.187838 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 4.681257D-01 + MO Center= -9.3D-17, 1.6D-15, 3.9D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.111209 1 Ar pz 10 -0.974570 1 Ar pz + 12 0.482774 1 Ar py 9 -0.423410 1 Ar py + 7 0.272139 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 5.707265D-01 + MO Center= -3.0D-15, -2.1D-15, -3.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.962495 1 Ar s 3 -1.303176 1 Ar s + 14 -0.273109 1 Ar dxx 17 -0.273109 1 Ar dyy + 19 -0.273109 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.959925D-01 + MO Center= 1.3D-16, 1.9D-17, -2.3D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.983184 1 Ar dzz 14 -0.642509 1 Ar dxx + 17 -0.340676 1 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 9.959925D-01 + MO Center= -1.7D-17, -3.6D-16, 6.5D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.937894 1 Ar dyy 14 -0.764597 1 Ar dxx + 19 -0.173297 1 Ar dzz + + Vector 16 Occ=0.000000D+00 E= 9.959925D-01 + MO Center= 2.6D-16, 3.6D-17, -2.8D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.313874 1 Ar dxz 15 0.986609 1 Ar dxy + 18 0.537569 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 9.959925D-01 + MO Center= 1.6D-17, 6.6D-17, 5.4D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.366841 1 Ar dxy 18 -0.804495 1 Ar dyz + 16 -0.694041 1 Ar dxz + + Vector 18 Occ=0.000000D+00 E= 9.959925D-01 + MO Center= -9.8D-17, -6.5D-18, 2.1D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.433402 1 Ar dyz 16 -0.884197 1 Ar dxz + 15 0.396713 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.278750D+00 + MO Center= -2.2D-17, -3.5D-17, 2.1D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.838210 1 Ar s 14 -2.022780 1 Ar dxx + 17 -2.022780 1 Ar dyy 19 -2.022780 1 Ar dzz + 4 0.898927 1 Ar s 2 0.682588 1 Ar s + 1 -0.199189 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.5s wall: 1.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 5 6 7 8 9 12 + overlap 1.000 1.000 0.822 0.648 0.711 1.000 0.805 0.782 0.964 0.913 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 10 13 17 14 15 16 18 19 + overlap 0.988 0.901 1.000 0.764 0.999 0.990 0.762 0.952 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.28E-4 2.30E-4 4.60E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.50E-2 2.60E-2 2.60E-2 2.60E-2 2.60E-2 2.60E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.19 0.21 0.22 0.22 0.22 0.22 4.46E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 6.10E-2 6.72E-2 7.30E-2 6.46E-2 6.97E-2 7.51E-2 1.37E-3 0.0 0.0 0.0 +dft:tabcd 40 47 55 4.40E-2 4.45E-2 4.60E-2 4.30E-2 5.04E-2 6.94E-2 1.26E-3 0.0 0.0 0.0 +dft:ebf 40 47 55 1.50E-2 1.62E-2 1.70E-2 1.71E-2 1.77E-2 1.84E-2 3.35E-4 0.0 0.0 0.0 +dft:excf 40 47 55 3.10E-2 3.27E-2 3.60E-2 3.14E-2 3.26E-2 3.39E-2 6.17E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.09E-4 7.09E-4 7.10E-4 6.45E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.84E-5 3.98E-5 4.24E-5 8.49E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 9.67E-4 9.68E-4 9.68E-4 9.68E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.37E-3 3.37E-3 3.38E-3 6.75E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.19 0.21 0.22 0.22 0.22 0.22 4.47E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.75E-3 2.00E-3 2.12E-3 2.19E-3 2.22E-3 2.92E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 8.25E-3 1.00E-2 9.65E-3 9.69E-3 9.70E-3 9.70E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.24 0.25 0.26 0.27 0.27 0.27 0.27 0.0 0.0 0.0 +dft:total 1 1 1 0.25 0.26 0.27 0.28 0.28 0.28 0.28 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 9.42D-05s + + + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 T T T T T 1.000000 1.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -32303,12 +56656,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M11-L Method XC Functional + M11-L gradient correction 1.000 + M11-L Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -32320,7 +56674,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -32335,7 +56689,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -32344,17 +56698,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M11-L (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -32363,196 +56712,468 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 22.2 + Time prior to 1st pass: 22.2 - Time after variat. SCF: 153.0 - Time prior to 1st pass: 153.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.3694191812 -5.27D+02 2.33D-02 7.84D-01 153.3 - d= 0,ls=0.0,diis 2 -527.3808669429 -1.14D-02 6.22D-03 5.44D-03 153.6 - d= 0,ls=0.0,diis 3 -527.3812425189 -3.76D-04 2.44D-03 1.96D-03 153.8 - d= 0,ls=0.0,diis 4 -527.3814885962 -2.46D-04 5.29D-05 8.21D-07 154.1 - d= 0,ls=0.0,diis 5 -527.3814887176 -1.21D-07 1.11D-06 4.53D-10 154.4 + d= 0,ls=0.0,diis 1 -527.3694191526 -5.27D+02 1.17D-02 1.96D-01 22.2 + 1.17D-02 1.96D-01 + d= 0,ls=0.0,diis 2 -527.3808669133 -1.14D-02 3.11D-03 1.36D-03 22.3 + 3.11D-03 1.36D-03 + d= 0,ls=0.0,diis 3 -527.3812425191 -3.76D-04 1.22D-03 4.90D-04 22.3 + 1.22D-03 4.90D-04 + d= 0,ls=0.0,diis 4 -527.3814885958 -2.46D-04 2.64D-05 2.05D-07 22.3 + 2.64D-05 2.05D-07 + d= 0,ls=0.0,diis 5 -527.3814887171 -1.21D-07 5.57D-07 1.13D-10 22.4 + 5.57D-07 1.13D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.381488717561 - One electron energy = -728.773707409647 - Coulomb energy = 232.250675966690 - Exchange-Corr. energy = -30.858457274604 + Total DFT energy = -527.381488717133 + One electron energy = -728.773707384747 + Coulomb energy = 232.250675940137 + Exchange-Corr. energy = -30.858457272523 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000114925 - Total iterative time = 1.3s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.155549D+02 - MO Center= 7.8D-19, -1.7D-18, -3.3D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.155549D+02 + MO Center= 3.7D-19, -1.8D-18, -9.4D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997595 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.160081D+01 - MO Center= -5.6D-18, 2.7D-17, 3.9D-19, r^2= 5.5D-02 + + Vector 2 Occ=1.000000D+00 E=-1.160081D+01 + MO Center= -3.6D-17, -3.1D-17, -9.2D-18, r^2= 5.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.065829 1 Ar s 1 -0.315089 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.646279D+00 - MO Center= 2.0D-17, 5.9D-18, 3.8D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.646279D+00 + MO Center= 6.6D-17, 4.1D-17, 2.1D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.689578 1 Ar px 6 0.561073 1 Ar py - 7 0.447600 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-8.646279D+00 - MO Center= -3.7D-18, 2.5D-18, -5.5D-18, r^2= 5.0D-02 + 5 0.819586 1 Ar px 6 0.430609 1 Ar py + 7 0.365405 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.646279D+00 + MO Center= 1.2D-17, 6.9D-18, 2.0D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.704219 1 Ar px 6 -0.648814 1 Ar py - 7 -0.271631 1 Ar pz - - Vector 5 Occ=2.000000D+00 E=-8.646279D+00 - MO Center= 1.3D-17, 1.0D-17, -7.0D-18, r^2= 5.0D-02 + 7 0.918417 1 Ar pz 5 -0.379323 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.646279D+00 + MO Center= -2.1D-17, -7.2D-18, -1.6D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.846485 1 Ar pz 6 -0.504880 1 Ar py - - Vector 6 Occ=2.000000D+00 E=-9.932318D-01 - MO Center= 2.5D-15, 2.6D-15, 2.9D-15, r^2= 6.3D-01 + 6 0.895517 1 Ar py 5 -0.418400 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-9.932318D-01 + MO Center= 6.1D-17, -9.5D-17, -1.1D-16, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.696027 1 Ar s 4 0.414595 1 Ar s 2 0.383776 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.053839D-01 - MO Center= -3.0D-15, 5.6D-16, 8.7D-16, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-4.053839D-01 + MO Center= -3.9D-17, -1.7D-16, 6.6D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.812326 1 Ar px 11 0.333879 1 Ar px - 5 -0.318531 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-4.053839D-01 - MO Center= 6.3D-16, -3.7D-15, 1.0D-16, r^2= 9.3D-01 + 9 0.802322 1 Ar py 12 0.329767 1 Ar py + 6 -0.314608 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-4.053839D-01 + MO Center= -1.9D-17, -8.5D-17, -3.9D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.810018 1 Ar py 12 0.332931 1 Ar py - 6 -0.317626 1 Ar py - - Vector 9 Occ=2.000000D+00 E=-4.053839D-01 - MO Center= 2.6D-16, 1.0D-15, -3.5D-15, r^2= 9.3D-01 + 10 0.813820 1 Ar pz 13 0.334493 1 Ar pz + 7 -0.319117 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-4.053839D-01 + MO Center= 3.7D-17, -2.6D-17, 9.8D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.808099 1 Ar pz 13 0.332142 1 Ar pz - 7 -0.316874 1 Ar pz - + 8 0.802726 1 Ar px 11 0.329933 1 Ar px + 5 -0.314767 1 Ar px + Vector 10 Occ=0.000000D+00 E= 4.124949D-01 - MO Center= 6.7D-16, 3.3D-16, 3.9D-16, r^2= 2.5D+00 + MO Center= -5.2D-16, 4.4D-15, 7.2D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.205941 1 Ar px 8 -1.058828 1 Ar px - 5 0.297486 1 Ar px - + 12 1.185400 1 Ar py 9 -1.040793 1 Ar py + 6 0.292419 1 Ar py 13 0.219987 1 Ar pz + 10 -0.193151 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 4.124949D-01 - MO Center= 2.0D-18, -3.4D-15, 2.4D-15, r^2= 2.5D+00 + MO Center= 8.5D-17, 1.2D-16, -3.6D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.070288 1 Ar py 9 -0.939723 1 Ar py - 13 -0.557676 1 Ar pz 10 0.489645 1 Ar pz - 6 0.264023 1 Ar py - + 13 1.190864 1 Ar pz 10 -1.045590 1 Ar pz + 7 0.293767 1 Ar pz 12 -0.216483 1 Ar py + 9 0.190074 1 Ar py + Vector 12 Occ=0.000000D+00 E= 4.124949D-01 - MO Center= 3.5D-16, 1.3D-15, 2.1D-15, r^2= 2.5D+00 + MO Center= 3.9D-16, -2.6D-18, -1.5D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.071499 1 Ar pz 10 -0.940787 1 Ar pz - 12 0.562849 1 Ar py 9 -0.494187 1 Ar py - 7 0.264322 1 Ar pz - + 11 1.204763 1 Ar px 8 -1.057794 1 Ar px + 5 0.297196 1 Ar px + Vector 13 Occ=0.000000D+00 E= 5.071937D-01 - MO Center= 1.7D-15, 4.5D-15, -2.1D-15, r^2= 1.7D+00 + MO Center= 2.5D-17, -4.4D-15, -4.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.960430 1 Ar s 3 -1.342599 1 Ar s 14 -0.242720 1 Ar dxx 17 -0.242720 1 Ar dyy 19 -0.242720 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.747529D-01 - MO Center= -4.3D-16, -1.0D-15, -1.7D-17, r^2= 5.8D-01 + MO Center= 5.1D-17, 2.7D-16, 2.8D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.535410 1 Ar dxy 18 -0.728061 1 Ar dyz - 16 0.327063 1 Ar dxz - + 19 0.947679 1 Ar dzz 17 -0.745975 1 Ar dyy + 14 -0.201704 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 8.747529D-01 - MO Center= -1.2D-15, -8.6D-17, -7.8D-16, r^2= 5.8D-01 + MO Center= 2.3D-16, 2.3D-16, 7.1D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.664432 1 Ar dxz 18 0.339569 1 Ar dyz - 15 -0.205011 1 Ar dxy - + 14 0.974771 1 Ar dxx 17 -0.656521 1 Ar dyy + 19 -0.318250 1 Ar dzz 16 -0.165489 1 Ar dxz + Vector 16 Occ=0.000000D+00 E= 8.747529D-01 - MO Center= -4.8D-16, -8.1D-16, -1.7D-15, r^2= 5.8D-01 + MO Center= 2.2D-16, -4.3D-17, 1.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.284517 1 Ar dyz 15 0.653660 1 Ar dxy - 19 0.522408 1 Ar dzz 14 -0.421890 1 Ar dxx - + 15 1.281463 1 Ar dxy 16 0.956254 1 Ar dxz + 18 0.638207 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 8.747529D-01 - MO Center= -3.8D-16, -1.5D-15, -1.1D-15, r^2= 5.8D-01 + MO Center= -2.4D-16, -6.2D-17, 7.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.876399 1 Ar dyy 19 -0.731351 1 Ar dzz - 18 0.493106 1 Ar dyz 15 0.274719 1 Ar dxy - 16 -0.182756 1 Ar dxz - + 16 1.315017 1 Ar dxz 15 -1.102560 1 Ar dxy + 18 0.221070 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 8.747529D-01 - MO Center= -1.1D-15, 2.3D-17, -9.2D-17, r^2= 5.8D-01 + MO Center= 3.8D-17, -8.6D-17, -2.4D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.884885 1 Ar dxx 18 0.679324 1 Ar dyz - 17 -0.470495 1 Ar dyy 19 -0.414391 1 Ar dzz - 15 0.312640 1 Ar dxy 16 -0.297594 1 Ar dxz - + 18 1.594181 1 Ar dyz 16 -0.569730 1 Ar dxz + 15 -0.363068 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.304602D+00 - MO Center= -2.3D-17, -1.1D-16, 1.6D-17, r^2= 6.6D-01 + MO Center= -3.1D-18, -4.3D-17, -3.3D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.813388 1 Ar s 14 -2.026058 1 Ar dxx 17 -2.026058 1 Ar dyy 19 -2.026058 1 Ar dzz 4 0.926283 1 Ar s 2 0.656348 1 Ar s 1 -0.188082 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.155549D+02 + MO Center= -4.5D-19, 1.2D-18, 2.4D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997595 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.160081D+01 + MO Center= -6.0D-17, -3.1D-17, -1.5D-16, r^2= 5.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.065829 1 Ar s 1 -0.315089 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.646279D+00 + MO Center= 4.6D-17, -3.9D-17, 2.8D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.758400 1 Ar px 7 0.499252 1 Ar pz + 6 -0.407730 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.646279D+00 + MO Center= -7.8D-18, 2.0D-17, -1.5D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.644577 1 Ar px 7 -0.591432 1 Ar pz + 6 0.474758 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.646279D+00 + MO Center= 1.1D-17, 1.5D-16, 2.1D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.773969 1 Ar py 7 0.625797 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-9.932318D-01 + MO Center= -2.3D-16, -2.1D-16, 2.0D-17, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.696027 1 Ar s 4 0.414595 1 Ar s + 2 0.383776 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.053839D-01 + MO Center= 3.0D-17, 2.5D-17, -8.6D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.719029 1 Ar pz 8 -0.332132 1 Ar px + 13 0.295533 1 Ar pz 7 -0.281947 1 Ar pz + 9 -0.189291 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-4.053839D-01 + MO Center= -2.8D-17, 1.1D-16, 7.5D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.773488 1 Ar py 12 0.317916 1 Ar py + 6 -0.303302 1 Ar py 10 0.241283 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-4.053839D-01 + MO Center= 7.9D-17, 9.8D-17, -3.5D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.739046 1 Ar px 11 0.303760 1 Ar px + 10 0.296522 1 Ar pz 5 -0.289796 1 Ar px + 9 -0.170388 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.124949D-01 + MO Center= -6.7D-16, -9.8D-16, 2.5D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.082183 1 Ar pz 10 -0.950168 1 Ar pz + 12 -0.448879 1 Ar py 9 0.394120 1 Ar py + 11 -0.307445 1 Ar px 8 0.269940 1 Ar px + 7 0.266957 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.124949D-01 + MO Center= -3.0D-16, -9.7D-17, -2.0D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.052997 1 Ar px 8 -0.924542 1 Ar px + 13 0.458691 1 Ar pz 10 -0.402736 1 Ar pz + 12 0.384624 1 Ar py 9 -0.337703 1 Ar py + 5 0.259758 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.124949D-01 + MO Center= -1.2D-15, 2.6D-15, 6.8D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.057217 1 Ar py 9 -0.928247 1 Ar py + 11 -0.513625 1 Ar px 8 0.450968 1 Ar px + 13 0.292604 1 Ar pz 6 0.260799 1 Ar py + 10 -0.256909 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 5.071937D-01 + MO Center= 2.4D-15, -1.3D-15, -2.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.960430 1 Ar s 3 -1.342599 1 Ar s + 14 -0.242720 1 Ar dxx 17 -0.242720 1 Ar dyy + 19 -0.242720 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.747529D-01 + MO Center= -5.8D-17, -1.2D-16, 1.1D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.972067 1 Ar dyy 14 -0.682353 1 Ar dxx + 19 -0.289715 1 Ar dzz + + Vector 15 Occ=0.000000D+00 E= 8.747529D-01 + MO Center= -2.5D-16, 1.1D-17, -8.8D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.954572 1 Ar dzz 14 -0.723191 1 Ar dxx + 17 -0.231381 1 Ar dyy + + Vector 16 Occ=0.000000D+00 E= 8.747529D-01 + MO Center= 9.3D-17, -1.1D-17, -2.8D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.474876 1 Ar dxz 18 0.830788 1 Ar dyz + 15 0.346878 1 Ar dxy + + Vector 17 Occ=0.000000D+00 E= 8.747529D-01 + MO Center= -8.9D-17, 1.5D-16, 1.2D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.319514 1 Ar dyz 15 -0.990276 1 Ar dxy + 16 -0.518292 1 Ar dxz + + Vector 18 Occ=0.000000D+00 E= 8.747529D-01 + MO Center= -1.7D-16, 3.1D-17, 6.2D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.376923 1 Ar dxy 16 -0.745158 1 Ar dxz + 18 0.732834 1 Ar dyz + + Vector 19 Occ=0.000000D+00 E= 4.304602D+00 + MO Center= -4.1D-17, -1.1D-16, -7.2D-17, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.813388 1 Ar s 14 -2.026058 1 Ar dxx + 17 -2.026058 1 Ar dyy 19 -2.026058 1 Ar dzz + 4 0.926283 1 Ar s 2 0.656348 1 Ar s + 1 -0.188082 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.4s wall: 1.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 3 6 8 7 9 12 + overlap 1.000 1.000 0.634 0.823 0.748 1.000 0.909 0.871 0.854 0.939 + alpha 11 12 13 14 15 16 17 18 19 + beta 10 11 13 15 14 16 18 17 19 + overlap 0.935 0.889 1.000 0.819 0.805 0.790 0.781 0.921 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.25E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.35E-2 2.40E-2 2.56E-2 2.56E-2 2.57E-2 2.57E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.20 0.20 0.20 0.21 0.21 0.21 4.11E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 6.40E-2 6.77E-2 7.30E-2 6.44E-2 6.80E-2 7.10E-2 1.29E-3 0.0 0.0 0.0 +dft:tabcd 40 47 55 4.20E-2 4.47E-2 4.80E-2 4.28E-2 4.38E-2 4.62E-2 8.41E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.50E-2 1.67E-2 1.80E-2 1.73E-2 1.77E-2 1.85E-2 3.37E-4 0.0 0.0 0.0 +dft:excf 40 47 55 3.80E-2 3.92E-2 4.00E-2 3.69E-2 3.84E-2 4.00E-2 7.28E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.12E-4 7.13E-4 7.15E-4 6.50E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.92E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.75E-3 3.00E-3 9.90E-4 9.93E-4 9.95E-4 9.95E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 3.25E-3 4.00E-3 3.38E-3 3.38E-3 3.38E-3 6.76E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.20 0.20 0.20 0.21 0.21 0.21 4.12E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 2.25E-3 3.00E-3 2.22E-3 2.29E-3 2.31E-3 3.04E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 7.00E-3 9.00E-3 9.52E-3 9.56E-3 9.57E-3 9.57E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.23 0.24 0.25 0.25 0.25 0.25 0.25 0.0 0.0 0.0 +dft:total 1 1 1 0.24 0.25 0.25 0.26 0.26 0.26 0.26 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.88D-04s + + + Task times cpu: 0.2s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 T T T T T 1.000000 1.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -32571,19 +57192,21 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M11 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + M11 gradient correction 1.000 + M11 Correlation Potential 1.000 + Range-Separation Parameters --------------------------- Alpha : 0.43 Beta : 0.57 Gamma : 0.25 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -32595,7 +57218,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -32610,7 +57233,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -32619,25 +57242,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -32646,188 +57256,473 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 22.4 + Time prior to 1st pass: 22.4 - Time after variat. SCF: 154.4 - Time prior to 1st pass: 154.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12860867 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4486820158 -5.27D+02 8.95D-03 2.87D-01 154.6 - d= 0,ls=0.0,diis 2 -527.4541925797 -5.51D-03 8.06D-04 2.91D-04 154.9 - d= 0,ls=0.0,diis 3 -527.4542115697 -1.90D-05 2.01D-04 8.03D-06 155.1 - d= 0,ls=0.0,diis 4 -527.4542123134 -7.44D-07 5.66D-05 1.37D-06 155.4 - d= 0,ls=0.0,diis 5 -527.4542124528 -1.39D-07 3.30D-06 1.83D-09 155.6 + d= 0,ls=0.0,diis 1 -527.4486821571 -5.27D+02 4.48D-03 7.18D-02 22.5 + 4.48D-03 7.18D-02 + d= 0,ls=0.0,diis 2 -527.4541927216 -5.51D-03 4.03D-04 7.28D-05 22.5 + 4.03D-04 7.28D-05 + d= 0,ls=0.0,diis 3 -527.4542117286 -1.90D-05 1.01D-04 2.01D-06 22.6 + 1.01D-04 2.01D-06 + d= 0,ls=0.0,diis 4 -527.4542124723 -7.44D-07 2.83D-05 3.42D-07 22.6 + 2.83D-05 3.42D-07 + d= 0,ls=0.0,diis 5 -527.4542126116 -1.39D-07 1.65D-06 4.57D-10 22.6 + 1.65D-06 4.57D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.454212452756 - One electron energy = -728.058423393274 - Coulomb energy = 231.421672303901 - Exchange-Corr. energy = -30.817461363383 + Total DFT energy = -527.454212611592 + One electron energy = -728.058423424783 + Coulomb energy = 231.421672338244 + Exchange-Corr. energy = -30.817461525054 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000112837 - Total iterative time = 1.2s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.157195D+02 - MO Center= 7.8D-19, 1.2D-19, -2.0D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.157195D+02 + MO Center= 3.7D-18, 5.7D-19, -6.8D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996308 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.130399D+01 - MO Center= 9.7D-17, 1.2D-16, -1.3D-16, r^2= 5.8D-02 + + Vector 2 Occ=1.000000D+00 E=-1.130399D+01 + MO Center= 5.6D-17, -6.6D-17, 4.0D-17, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.041960 1 Ar s 1 -0.309984 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.899113D+00 - MO Center= -1.1D-16, -4.8D-18, -5.0D-18, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.899113D+00 + MO Center= 1.8D-17, 5.0D-17, -3.9D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.990254 1 Ar px - - Vector 4 Occ=2.000000D+00 E=-8.899113D+00 - MO Center= -4.7D-17, 4.2D-18, 1.7D-17, r^2= 5.0D-02 + 6 0.781444 1 Ar py 7 -0.613407 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.899113D+00 + MO Center= -8.0D-18, 3.5D-17, 8.8D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.867311 1 Ar pz 6 0.481170 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-8.899113D+00 - MO Center= -2.4D-17, -9.5D-17, 5.3D-17, r^2= 5.0D-02 + 5 0.723576 1 Ar px 7 -0.506347 1 Ar pz + 6 -0.459916 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.899113D+00 + MO Center= -1.0D-17, -6.7D-18, -1.2D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.866901 1 Ar py 7 -0.486628 1 Ar pz - - Vector 6 Occ=2.000000D+00 E=-1.095996D+00 - MO Center= -2.4D-18, 4.9D-17, 3.9D-17, r^2= 6.6D-01 + 5 0.680706 1 Ar px 7 0.599013 1 Ar pz + 6 0.411455 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-1.095996D+00 + MO Center= -2.3D-18, 1.6D-16, -4.4D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.650563 1 Ar s 4 0.480413 1 Ar s 2 0.404705 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-5.382240D-01 - MO Center= -1.1D-16, -2.8D-17, -4.2D-18, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-5.382240D-01 + MO Center= 1.6D-16, -7.8D-17, 9.0D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.815419 1 Ar px 11 0.330804 1 Ar px - 5 -0.318464 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-5.382240D-01 - MO Center= 2.4D-17, -1.4D-16, -1.8D-16, r^2= 9.3D-01 + 10 0.760921 1 Ar pz 13 0.308695 1 Ar pz + 7 -0.297180 1 Ar pz 8 0.280585 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-5.382240D-01 + MO Center= -1.2D-16, 1.1D-16, 1.5D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.731615 1 Ar py 10 0.360215 1 Ar pz - 12 0.296806 1 Ar py 6 -0.285734 1 Ar py - - Vector 9 Occ=2.000000D+00 E=-5.382240D-01 - MO Center= 8.5D-18, 6.9D-17, 5.3D-17, r^2= 9.3D-01 + 9 0.781800 1 Ar py 12 0.317165 1 Ar py + 6 -0.305334 1 Ar py 8 -0.170528 1 Ar px + 10 0.165677 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-5.382240D-01 + MO Center= -1.2D-16, 2.0D-17, -1.9D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.733346 1 Ar pz 9 -0.360327 1 Ar py - 13 0.297508 1 Ar pz 7 -0.286410 1 Ar pz - + 8 0.748286 1 Ar px 11 0.303569 1 Ar px + 5 -0.292245 1 Ar px 10 -0.247567 1 Ar pz + 9 0.215682 1 Ar py + Vector 10 Occ=0.000000D+00 E= 5.294663D-01 - MO Center= 5.3D-15, 2.7D-15, -4.9D-17, r^2= 2.5D+00 + MO Center= 1.3D-15, -4.0D-17, -7.3D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.075795 1 Ar px 8 -0.941968 1 Ar px - 12 0.558488 1 Ar py 9 -0.489013 1 Ar py - 5 0.264159 1 Ar px - + 11 1.034744 1 Ar px 8 -0.906022 1 Ar px + 13 -0.629891 1 Ar pz 10 0.551533 1 Ar pz + 5 0.254079 1 Ar px 7 -0.154668 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 5.294663D-01 - MO Center= -6.5D-16, 1.3D-15, -3.9D-17, r^2= 2.5D+00 + MO Center= 7.0D-16, -1.7D-16, 1.3D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.075673 1 Ar py 9 -0.941861 1 Ar py - 11 -0.558496 1 Ar px 8 0.489020 1 Ar px - 6 0.264129 1 Ar py - + 13 1.031526 1 Ar pz 10 -0.903205 1 Ar pz + 11 0.631294 1 Ar px 8 -0.552762 1 Ar px + 7 0.253289 1 Ar pz 5 0.155013 1 Ar px + Vector 12 Occ=0.000000D+00 E= 5.294663D-01 - MO Center= 3.3D-17, -1.0D-16, 5.1D-15, r^2= 2.5D+00 + MO Center= -1.4D-17, 1.8D-15, 3.0D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.212011 1 Ar pz 10 -1.061238 1 Ar pz - 7 0.297607 1 Ar pz - + 12 1.208623 1 Ar py 9 -1.058271 1 Ar py + 6 0.296775 1 Ar py + Vector 13 Occ=0.000000D+00 E= 6.184390D-01 - MO Center= -4.6D-15, -3.8D-15, -5.1D-15, r^2= 1.7D+00 + MO Center= -2.1D-15, -1.5D-15, -5.8D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.947024 1 Ar s 3 -1.358727 1 Ar s 14 -0.246128 1 Ar dxx 17 -0.246128 1 Ar dyy 19 -0.246128 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 1.035184D+00 - MO Center= 4.4D-17, -2.5D-17, 8.1D-18, r^2= 5.8D-01 + MO Center= 5.4D-17, -2.3D-17, -2.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.708066 1 Ar dxy 16 -0.275418 1 Ar dxz - + 19 0.998694 1 Ar dzz 14 -0.539091 1 Ar dxx + 17 -0.459603 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 1.035184D+00 - MO Center= -3.0D-17, 3.8D-17, 2.9D-17, r^2= 5.8D-01 + MO Center= -2.1D-17, 8.2D-17, 7.0D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.619928 1 Ar dxz 18 -0.541995 1 Ar dyz - 15 0.266088 1 Ar dxy - + 17 -0.886047 1 Ar dyy 14 0.839928 1 Ar dxx + Vector 16 Occ=0.000000D+00 E= 1.035184D+00 - MO Center= -2.0D-18, 4.6D-18, -8.2D-17, r^2= 5.8D-01 + MO Center= -4.0D-17, 4.2D-17, -9.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.644480 1 Ar dyz 16 0.539190 1 Ar dxz - + 18 1.452199 1 Ar dyz 15 0.794032 1 Ar dxy + 16 -0.499269 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 1.035184D+00 - MO Center= -5.2D-18, -5.3D-17, 1.5D-16, r^2= 5.8D-01 + MO Center= 1.5D-16, 1.3D-17, 4.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.928049 1 Ar dzz 17 -0.780581 1 Ar dyy - + 16 1.258741 1 Ar dxz 15 1.169716 1 Ar dxy + 18 -0.210371 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 1.035184D+00 - MO Center= 1.4D-17, 6.1D-17, -2.3D-17, r^2= 5.8D-01 + MO Center= 2.0D-16, 1.4D-16, -7.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.988548 1 Ar dxx 17 -0.621847 1 Ar dyy - 19 -0.366701 1 Ar dzz - + 16 -1.079023 1 Ar dxz 15 0.998387 1 Ar dxy + 18 -0.915006 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.336937D+00 - MO Center= 1.0D-17, 6.8D-17, 1.7D-17, r^2= 6.6D-01 + MO Center= 1.9D-17, -2.1D-17, -5.9D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.817537 1 Ar s 14 -2.026228 1 Ar dxx 17 -2.026228 1 Ar dyy 19 -2.026228 1 Ar dzz 4 0.922800 1 Ar s 2 0.681539 1 Ar s 1 -0.197518 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.157195D+02 + MO Center= -3.9D-20, -7.6D-19, 1.0D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996308 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.130399D+01 + MO Center= 6.9D-17, -5.2D-17, -1.2D-16, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041960 1 Ar s 1 -0.309984 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.899113D+00 + MO Center= -5.4D-17, 3.3D-17, 8.7D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.750861 1 Ar pz 6 0.605479 1 Ar py + 5 -0.247133 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.899113D+00 + MO Center= -2.6D-17, -4.5D-17, -1.6D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.931426 1 Ar px 6 0.351246 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.899113D+00 + MO Center= 7.8D-18, 1.1D-17, 3.8D-19, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.708162 1 Ar py 7 -0.653556 1 Ar pz + 5 -0.250686 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.095996D+00 + MO Center= -3.9D-17, 1.0D-16, -6.7D-18, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.650563 1 Ar s 4 0.480413 1 Ar s + 2 0.404705 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-5.382240D-01 + MO Center= -4.7D-17, 1.7D-17, -1.2D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.622765 1 Ar px 10 0.391822 1 Ar pz + 9 0.355499 1 Ar py 11 0.252647 1 Ar px + 5 -0.243223 1 Ar px 13 0.158957 1 Ar pz + 7 -0.153027 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-5.382240D-01 + MO Center= 1.0D-16, -1.4D-16, -9.4D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.645895 1 Ar py 8 -0.472558 1 Ar px + 12 0.262031 1 Ar py 6 -0.252256 1 Ar py + 11 -0.191710 1 Ar px 5 0.184559 1 Ar px + 10 0.165071 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-5.382240D-01 + MO Center= -1.3D-16, -7.1D-17, 1.1D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.697830 1 Ar pz 9 -0.352393 1 Ar py + 13 0.283100 1 Ar pz 7 -0.272540 1 Ar pz + 8 -0.237891 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 5.294663D-01 + MO Center= -5.1D-16, 1.0D-15, 2.5D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.057908 1 Ar py 9 -0.926305 1 Ar py + 11 -0.539627 1 Ar px 8 0.472498 1 Ar px + 6 0.259767 1 Ar py 13 0.242693 1 Ar pz + 10 -0.212502 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 5.294663D-01 + MO Center= -2.5D-16, -2.9D-16, 8.4D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.120663 1 Ar pz 10 -0.981254 1 Ar pz + 12 -0.386292 1 Ar py 9 0.338238 1 Ar py + 7 0.275177 1 Ar pz 11 -0.253294 1 Ar px + 8 0.221785 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 5.294663D-01 + MO Center= 1.9D-15, 7.9D-16, 6.5D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.055420 1 Ar px 8 -0.924127 1 Ar px + 12 0.448191 1 Ar py 9 -0.392437 1 Ar py + 13 0.393039 1 Ar pz 10 -0.344145 1 Ar pz + 5 0.259156 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 6.184390D-01 + MO Center= -1.1D-15, -1.4D-15, -1.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.947024 1 Ar s 3 -1.358727 1 Ar s + 14 -0.246128 1 Ar dxx 17 -0.246128 1 Ar dyy + 19 -0.246128 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.035184D+00 + MO Center= 4.3D-17, 6.7D-17, -2.1D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.998169 1 Ar dzz 14 -0.508942 1 Ar dxx + 17 -0.489227 1 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.035184D+00 + MO Center= -4.6D-17, -1.1D-17, -6.2D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.188566 1 Ar dxy 18 1.029316 1 Ar dyz + 17 -0.386619 1 Ar dyy 14 0.333110 1 Ar dxx + + Vector 16 Occ=0.000000D+00 E= 1.035184D+00 + MO Center= -1.8D-16, 1.7D-16, 5.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.793555 1 Ar dxx 17 -0.781436 1 Ar dyy + 15 -0.544920 1 Ar dxy 18 -0.468438 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.035184D+00 + MO Center= 2.1D-16, 1.2D-16, -7.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.537978 1 Ar dxz 18 0.568501 1 Ar dyz + 15 -0.556372 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.035184D+00 + MO Center= -6.1D-17, 1.1D-16, 1.1D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.178804 1 Ar dyz 15 -0.989415 1 Ar dxy + 16 -0.793985 1 Ar dxz + + Vector 19 Occ=0.000000D+00 E= 4.336937D+00 + MO Center= 1.7D-17, -2.8D-17, -3.7D-17, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.817537 1 Ar s 14 -2.026228 1 Ar dxx + 17 -2.026228 1 Ar dyy 19 -2.026228 1 Ar dzz + 4 0.922800 1 Ar s 2 0.681539 1 Ar s + 1 -0.197518 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.2s wall: 1.2s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 8 7 11 + overlap 1.000 1.000 0.945 0.845 0.799 1.000 0.748 0.918 0.667 0.670 + alpha 11 12 13 14 15 16 17 18 19 + beta 12 10 13 14 16 15 18 17 19 + overlap 0.704 0.883 1.000 0.998 0.878 0.783 0.801 0.911 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.24E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.20E-2 2.37E-2 2.50E-2 2.53E-2 2.53E-2 2.54E-2 2.54E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.21 0.22 0.22 0.22 0.22 0.22 4.46E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 6.60E-2 6.97E-2 7.30E-2 6.47E-2 6.84E-2 7.14E-2 1.30E-3 0.0 0.0 0.0 +dft:tabcd 40 47 55 4.00E-2 4.20E-2 4.50E-2 4.28E-2 4.41E-2 4.62E-2 8.40E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.40E-2 1.62E-2 1.90E-2 1.73E-2 1.78E-2 1.87E-2 3.41E-4 0.0 0.0 0.0 +dft:excf 40 47 55 3.60E-2 3.92E-2 4.40E-2 3.70E-2 3.84E-2 4.02E-2 7.31E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 7.02E-4 7.07E-4 7.10E-4 6.46E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.91E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.67E-4 9.68E-4 9.69E-4 9.69E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.38E-3 3.38E-3 3.38E-3 6.76E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.22 0.22 0.22 0.22 0.22 0.22 4.47E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.75E-3 2.00E-3 2.13E-3 2.20E-3 2.22E-3 2.92E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 8.50E-3 1.00E-2 9.67E-3 9.71E-3 9.72E-3 9.72E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.25 0.26 0.26 0.27 0.27 0.27 0.27 0.0 0.0 0.0 +dft:total 1 1 1 0.26 0.27 0.27 0.28 0.28 0.28 0.28 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.038420 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F T T 0.000000 1.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -32845,12 +57740,15 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + S12g Method XC Functional + Slater Exchange Functional 1.038 local + S12g(GGA-part) Exchange Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -32862,7 +57760,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -32877,7 +57775,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -32886,23 +57784,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 S12g (M Swart, Chem.Phys.Lett. (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.84432515 C8 coefficient - 1.17755954 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -32911,195 +57798,475 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 22.7 + Time prior to 1st pass: 22.7 - Time after variat. SCF: 155.7 - Time prior to 1st pass: 155.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4417139074 -5.27D+02 6.42D-03 9.58D-02 156.0 - d= 0,ls=0.0,diis 2 -527.4435866852 -1.87D-03 3.64D-03 1.40D-03 156.2 - d= 0,ls=0.0,diis 3 -527.4436612976 -7.46D-05 1.63D-03 1.01D-03 156.4 - d= 0,ls=0.0,diis 4 -527.4437921940 -1.31D-04 1.89D-05 1.21D-07 156.7 - d= 0,ls=0.0,diis 5 -527.4437922120 -1.80D-08 2.39D-08 2.16D-13 156.9 + d= 0,ls=0.0,diis 1 -527.4417138949 -5.27D+02 3.21D-03 2.40D-02 22.7 + 3.21D-03 2.40D-02 + d= 0,ls=0.0,diis 2 -527.4435866727 -1.87D-03 1.82D-03 3.50D-04 22.7 + 1.82D-03 3.50D-04 + d= 0,ls=0.0,diis 3 -527.4436612972 -7.46D-05 8.14D-04 2.52D-04 22.8 + 8.14D-04 2.52D-04 + d= 0,ls=0.0,diis 4 -527.4437921935 -1.31D-04 9.43D-06 3.03D-08 22.8 + 9.43D-06 3.03D-08 + d= 0,ls=0.0,diis 5 -527.4437922116 -1.80D-08 1.19D-08 5.39D-14 22.8 + 1.19D-08 5.39D-14 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -527.443792212013 - One electron energy = -728.234933777338 - Coulomb energy = 231.620711091681 - Exchange-Corr. energy = -30.829569526357 + Total DFT energy = -527.443792211592 + One electron energy = -728.234933773585 + Coulomb energy = 231.620711088059 + Exchange-Corr. energy = -30.829569526066 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000113311 - Total iterative time = 1.2s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.141580D+02 - MO Center= 2.1D-18, 1.1D-19, -5.2D-19, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.141580D+02 + MO Center= -1.6D-18, 4.8D-18, -1.4D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996319 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.086769D+01 - MO Center= -5.3D-17, -5.9D-17, 1.8D-17, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.086769D+01 + MO Center= -7.2D-17, 6.5D-17, -8.3D-18, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.047633 1 Ar s 1 -0.311703 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.457064D+00 - MO Center= 9.6D-18, 2.3D-17, -4.6D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.457064D+00 + MO Center= 2.3D-17, 4.0D-17, -5.2D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.891916 1 Ar pz 6 -0.331425 1 Ar py - 5 -0.293326 1 Ar px - - Vector 4 Occ=2.000000D+00 E=-8.457064D+00 - MO Center= -5.4D-17, 1.2D-17, 1.3D-17, r^2= 5.0D-02 + 7 0.789794 1 Ar pz 5 -0.601634 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.457064D+00 + MO Center= 2.4D-17, -3.8D-17, 4.2D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.750843 1 Ar px 6 -0.653924 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-8.457064D+00 - MO Center= 2.8D-17, -6.1D-18, 1.8D-17, r^2= 5.0D-02 + 6 0.850349 1 Ar py 5 -0.369802 1 Ar px + 7 -0.362699 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.457064D+00 + MO Center= 7.2D-17, 1.8D-17, 5.7D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.673750 1 Ar py 5 0.584458 1 Ar px - 7 0.442569 1 Ar pz - - Vector 6 Occ=2.000000D+00 E=-8.913453D-01 - MO Center= 3.7D-17, 9.6D-18, -1.5D-16, r^2= 6.5D-01 + 5 0.701912 1 Ar px 6 0.512489 1 Ar py + 7 0.485873 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-8.913453D-01 + MO Center= 3.3D-16, -1.3D-16, 1.5D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.637249 1 Ar s 4 0.439972 1 Ar s 2 0.394755 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-3.806924D-01 - MO Center= 9.2D-18, -8.3D-17, 2.7D-17, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-3.806924D-01 + MO Center= 4.3D-17, -5.9D-17, 9.7D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.801938 1 Ar px 11 0.326386 1 Ar px - 5 -0.313613 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-3.806924D-01 - MO Center= 9.1D-17, -1.2D-16, -4.4D-17, r^2= 9.3D-01 + 10 0.712454 1 Ar pz 9 -0.398685 1 Ar py + 13 0.289967 1 Ar pz 7 -0.278618 1 Ar pz + 12 -0.162263 1 Ar py 6 0.155913 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.806924D-01 + MO Center= -1.5D-16, 2.3D-16, 3.9D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.811194 1 Ar py 12 0.330153 1 Ar py - 6 -0.317232 1 Ar py - - Vector 9 Occ=2.000000D+00 E=-3.806924D-01 - MO Center= 7.2D-18, -1.0D-17, 1.7D-16, r^2= 9.3D-01 + 9 0.696274 1 Ar py 10 0.391540 1 Ar pz + 12 0.283382 1 Ar py 6 -0.272291 1 Ar py + 8 0.168831 1 Ar px 13 0.159356 1 Ar pz + 7 -0.153119 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-3.806924D-01 + MO Center= -1.6D-16, 1.5D-16, 1.4D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.802365 1 Ar pz 13 0.326560 1 Ar pz - 7 -0.313779 1 Ar pz - + 8 0.798772 1 Ar px 11 0.325098 1 Ar px + 5 -0.312374 1 Ar px 9 -0.151188 1 Ar py + Vector 10 Occ=0.000000D+00 E= 3.962929D-01 - MO Center= -1.0D-15, 4.6D-16, 6.1D-17, r^2= 2.5D+00 + MO Center= -1.7D-15, -1.3D-15, 1.6D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.113681 1 Ar px 8 -0.975804 1 Ar px - 12 -0.469751 1 Ar py 9 0.411595 1 Ar py - 5 0.273479 1 Ar px - + 11 0.778020 1 Ar px 13 -0.722824 1 Ar pz + 8 -0.681699 1 Ar px 10 0.633336 1 Ar pz + 12 0.583913 1 Ar py 9 -0.511623 1 Ar py + 5 0.191053 1 Ar px 7 -0.177499 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 3.962929D-01 - MO Center= 6.7D-16, 1.9D-15, -7.3D-16, r^2= 2.5D+00 + MO Center= 2.3D-17, 6.3D-17, -3.4D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.075175 1 Ar py 9 -0.942065 1 Ar py - 11 0.424667 1 Ar px 8 -0.372092 1 Ar px - 13 -0.363870 1 Ar pz 10 0.318822 1 Ar pz - 6 0.264023 1 Ar py - + 12 1.017001 1 Ar py 9 -0.891093 1 Ar py + 13 0.636251 1 Ar pz 10 -0.557481 1 Ar pz + 6 0.249738 1 Ar py 11 -0.172158 1 Ar px + 7 0.156240 1 Ar pz 8 0.150845 1 Ar px + Vector 12 Occ=0.000000D+00 E= 3.962929D-01 - MO Center= -1.6D-16, -6.8D-17, -3.7D-16, r^2= 2.5D+00 + MO Center= 1.4D-15, -4.5D-16, 1.0D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.152627 1 Ar pz 10 -1.009929 1 Ar pz - 12 0.303442 1 Ar py 7 0.283043 1 Ar pz - 9 -0.265875 1 Ar py 11 0.219356 1 Ar px - 8 -0.192199 1 Ar px - + 11 0.913121 1 Ar px 8 -0.800074 1 Ar px + 13 0.735836 1 Ar pz 10 -0.644738 1 Ar pz + 12 -0.305776 1 Ar py 9 0.267921 1 Ar py + 5 0.224229 1 Ar px 7 0.180694 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 4.993208D-01 - MO Center= 5.2D-16, -2.1D-15, 8.3D-16, r^2= 1.7D+00 + MO Center= 4.8D-16, 1.9D-15, -2.7D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.961643 1 Ar s 3 -1.318639 1 Ar s 14 -0.261729 1 Ar dxx 17 -0.261729 1 Ar dyy 19 -0.261729 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.406836D-01 - MO Center= 4.2D-17, -1.8D-17, 4.3D-17, r^2= 5.8D-01 + MO Center= -1.2D-17, -3.7D-16, -1.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.452805 1 Ar dyz 15 0.753078 1 Ar dxy - 14 0.319241 1 Ar dxx 17 -0.200154 1 Ar dyy - + 17 0.894956 1 Ar dyy 19 -0.827510 1 Ar dzz + Vector 15 Occ=0.000000D+00 E= 8.406836D-01 - MO Center= 4.4D-17, -4.8D-17, -1.4D-17, r^2= 5.8D-01 + MO Center= 5.0D-17, -1.9D-17, -9.8D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.543988 1 Ar dxy 18 -0.686460 1 Ar dyz - 16 -0.189348 1 Ar dxz 14 -0.187048 1 Ar dxx - + 14 0.978769 1 Ar dxx 19 -0.559195 1 Ar dzz + 17 -0.419573 1 Ar dyy 15 -0.229025 1 Ar dxy + 18 0.187082 1 Ar dyz + Vector 16 Occ=0.000000D+00 E= 8.406836D-01 - MO Center= 5.1D-17, 3.3D-17, 1.9D-16, r^2= 5.8D-01 + MO Center= -1.8D-16, -5.8D-18, -3.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.711565 1 Ar dxz 15 0.208265 1 Ar dxy - + 15 1.168704 1 Ar dxy 18 1.070805 1 Ar dyz + 16 0.691567 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 8.406836D-01 - MO Center= 4.9D-17, -1.3D-16, -5.2D-17, r^2= 5.8D-01 + MO Center= -1.0D-16, -6.7D-17, 1.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.815867 1 Ar dxx 17 -0.797883 1 Ar dyy - 18 -0.610418 1 Ar dyz - + 16 1.464691 1 Ar dxz 15 -0.922334 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 8.406836D-01 - MO Center= 6.1D-17, 2.3D-17, 5.6D-17, r^2= 5.8D-01 + MO Center= 9.0D-17, 6.1D-17, -7.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.989402 1 Ar dzz 17 -0.553575 1 Ar dyy - 14 -0.435828 1 Ar dxx 18 0.203069 1 Ar dyz - + 18 1.342125 1 Ar dyz 15 -0.852728 1 Ar dxy + 16 -0.595780 1 Ar dxz 14 -0.185544 1 Ar dxx + 17 0.150481 1 Ar dyy + Vector 19 Occ=0.000000D+00 E= 4.152994D+00 - MO Center= -8.0D-17, -6.1D-18, -6.7D-17, r^2= 6.5D-01 + MO Center= -3.1D-17, -2.8D-17, -3.9D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.833710 1 Ar s 14 -2.024178 1 Ar dxx 17 -2.024178 1 Ar dyy 19 -2.024178 1 Ar dzz 4 0.911930 1 Ar s 2 0.678791 1 Ar s 1 -0.197247 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.141580D+02 + MO Center= 5.4D-19, -1.8D-18, -1.8D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996319 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.086769D+01 + MO Center= 1.2D-17, -1.0D-16, 1.1D-16, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047633 1 Ar s 1 -0.311703 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.457064D+00 + MO Center= 3.3D-17, 4.9D-17, -1.2D-16, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.826343 1 Ar pz 6 -0.455645 1 Ar py + 5 -0.317714 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.457064D+00 + MO Center= 5.2D-18, 2.5D-17, -3.4D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.712017 1 Ar py 5 0.683820 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.457064D+00 + MO Center= -3.8D-18, -3.9D-17, -1.6D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.650266 1 Ar px 7 0.540125 1 Ar pz + 6 0.526134 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-8.913453D-01 + MO Center= 1.3D-16, -2.1D-17, -7.6D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.637249 1 Ar s 4 0.439972 1 Ar s + 2 0.394755 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-3.806924D-01 + MO Center= 6.6D-17, 7.8D-17, 5.2D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.763558 1 Ar pz 13 0.310766 1 Ar pz + 7 -0.298603 1 Ar pz 9 0.248898 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.806924D-01 + MO Center= -1.3D-17, 1.5D-16, -1.5D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.770378 1 Ar py 12 0.313541 1 Ar py + 6 -0.301270 1 Ar py 10 -0.263129 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-3.806924D-01 + MO Center= -1.0D-16, 9.2D-17, -7.0D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.800678 1 Ar px 11 0.325874 1 Ar px + 5 -0.313120 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 3.962929D-01 + MO Center= -4.8D-16, -2.2D-17, 2.9D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.070990 1 Ar px 8 -0.938399 1 Ar px + 13 -0.565143 1 Ar pz 10 0.495177 1 Ar pz + 5 0.262996 1 Ar px + + Vector 11 Occ=0.000000D+00 E= 3.962929D-01 + MO Center= 5.5D-16, 9.1D-16, 1.0D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.877385 1 Ar pz 10 -0.768763 1 Ar pz + 12 0.716579 1 Ar py 9 -0.627865 1 Ar py + 11 0.430643 1 Ar px 8 -0.377328 1 Ar px + 7 0.215453 1 Ar pz 6 0.175965 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 3.962929D-01 + MO Center= 3.8D-16, -1.2D-15, 9.1D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.976177 1 Ar py 9 -0.855324 1 Ar py + 13 -0.616077 1 Ar pz 10 0.539805 1 Ar pz + 11 -0.369148 1 Ar px 8 0.323446 1 Ar px + 6 0.239713 1 Ar py 7 -0.151286 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 4.993208D-01 + MO Center= -3.9D-16, 2.9D-16, -2.0D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.961643 1 Ar s 3 -1.318639 1 Ar s + 14 -0.261729 1 Ar dxx 17 -0.261729 1 Ar dyy + 19 -0.261729 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.406836D-01 + MO Center= -4.4D-19, -2.4D-17, 3.8D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.752431 1 Ar dyy 19 -0.750495 1 Ar dzz + 18 -0.666694 1 Ar dyz 16 0.456356 1 Ar dxz + 15 -0.297424 1 Ar dxy + + Vector 15 Occ=0.000000D+00 E= 8.406836D-01 + MO Center= -1.6D-16, -4.0D-17, -5.9D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.990935 1 Ar dyz 19 -0.628752 1 Ar dzz + 16 -0.617711 1 Ar dxz 14 0.524891 1 Ar dxx + 15 0.522713 1 Ar dxy + + Vector 16 Occ=0.000000D+00 E= 8.406836D-01 + MO Center= -1.7D-16, 1.5D-16, 1.3D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.839004 1 Ar dxx 17 -0.644802 1 Ar dyy + 16 0.619936 1 Ar dxz 18 -0.516968 1 Ar dyz + 19 -0.194202 1 Ar dzz 15 -0.183311 1 Ar dxy + + Vector 17 Occ=0.000000D+00 E= 8.406836D-01 + MO Center= -5.1D-17, -7.7D-18, 2.3D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.421416 1 Ar dxz 18 0.829388 1 Ar dyz + 15 0.482430 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.406836D-01 + MO Center= -1.4D-17, 2.2D-16, -6.8D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.540119 1 Ar dxy 18 -0.786402 1 Ar dyz + + Vector 19 Occ=0.000000D+00 E= 4.152994D+00 + MO Center= -3.8D-17, -5.9D-17, -1.9D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.833710 1 Ar s 14 -2.024178 1 Ar dxx + 17 -2.024178 1 Ar dyy 19 -2.024178 1 Ar dzz + 4 0.911930 1 Ar s 2 0.678791 1 Ar s + 1 -0.197247 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.3s wall: 1.3s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 7 9 10 + overlap 1.000 1.000 0.817 0.818 0.997 1.000 0.743 0.746 0.997 0.865 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 16 17 17 18 19 + overlap 0.826 0.741 1.000 0.890 0.753 0.804 0.564 0.769 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.25E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.42E-2 2.50E-2 2.55E-2 2.55E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.14 0.14 0.14 0.15 0.15 0.15 2.92E-2 0.0 0.0 0.0 +dft:xcrho 35 47 65 2.30E-2 2.75E-2 3.30E-2 2.71E-2 2.82E-2 2.90E-2 4.46E-4 0.0 0.0 0.0 +dft:tabcd 35 47 65 3.50E-2 3.62E-2 3.90E-2 3.68E-2 3.92E-2 4.19E-2 6.45E-4 0.0 0.0 0.0 +dft:ebf 35 47 65 1.80E-2 1.90E-2 2.00E-2 1.69E-2 1.76E-2 1.80E-2 2.77E-4 0.0 0.0 0.0 +dft:excf 35 47 65 2.40E-2 2.85E-2 3.00E-2 2.67E-2 2.76E-2 2.82E-2 4.34E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.14E-4 7.15E-4 7.15E-4 6.50E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.77E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 1.01E-3 1.01E-3 1.01E-3 1.01E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 3.41E-3 3.41E-3 3.41E-3 6.83E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.14 0.14 0.14 0.15 0.15 0.15 2.93E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 2.18E-3 2.25E-3 2.28E-3 3.00E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 8.50E-3 1.00E-2 9.90E-3 9.90E-3 9.90E-3 9.90E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.18 0.19 0.19 0.20 0.20 0.20 0.20 0.0 0.0 0.0 +dft:total 1 1 1 0.19 0.19 0.19 0.21 0.21 0.21 0.21 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.250000 + 2 F F T F F 0.000000 0.769080 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F T T 0.000000 0.750000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -33117,12 +58284,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + Slater Exchange Functional 0.769 local + S12h(GGA-part) Exchange Functional 0.750 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -33134,7 +58305,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -33149,7 +58320,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -33158,24 +58329,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.25000000 Hartree-Fock Exchange - 1.00000000 S12h (M Swart, Chem.Phys.Lett. (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.37705816 C8 coefficient - 1.07735222 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -33184,197 +58343,465 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 22.9 + Time prior to 1st pass: 22.9 - Time after variat. SCF: 157.0 - Time prior to 1st pass: 157.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4396410280 -5.27D+02 4.72D-03 5.95D-02 157.3 - d= 0,ls=0.0,diis 2 -527.4409043004 -1.26D-03 1.99D-03 5.04D-04 157.5 - d= 0,ls=0.0,diis 3 -527.4409506541 -4.64D-05 7.70D-04 2.31D-04 157.8 - d= 0,ls=0.0,diis 4 -527.4409794218 -2.88D-05 1.03D-05 4.01D-08 158.0 - d= 0,ls=0.0,diis 5 -527.4409794268 -4.95D-09 4.60D-07 7.24D-11 158.3 + d= 0,ls=0.0,diis 1 -527.4396410186 -5.27D+02 2.36D-03 1.49D-02 22.9 + 2.36D-03 1.49D-02 + d= 0,ls=0.0,diis 2 -527.4409042911 -1.26D-03 9.96D-04 1.26D-04 22.9 + 9.96D-04 1.26D-04 + d= 0,ls=0.0,diis 3 -527.4409506537 -4.64D-05 3.85D-04 5.77D-05 23.0 + 3.85D-04 5.77D-05 + d= 0,ls=0.0,diis 4 -527.4409794214 -2.88D-05 5.13D-06 1.00D-08 23.0 + 5.13D-06 1.00D-08 + d= 0,ls=0.0,diis 5 -527.4409794264 -4.95D-09 2.30D-07 1.81D-11 23.0 + 2.30D-07 1.81D-11 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -527.440979426759 - One electron energy = -728.217803025554 - Coulomb energy = 231.604976153665 - Exchange-Corr. energy = -30.828152554869 + Total DFT energy = -527.440979426374 + One electron energy = -728.217803023367 + Coulomb energy = 231.604976151734 + Exchange-Corr. energy = -30.828152554741 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000113765 - Total iterative time = 1.3s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.152855D+02 - MO Center= 4.1D-18, 1.7D-18, 7.9D-19, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.152855D+02 + MO Center= 7.6D-19, 3.3D-19, -3.9D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996341 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.122883D+01 - MO Center= 1.3D-17, 6.3D-18, 1.2D-16, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.122883D+01 + MO Center= 1.9D-17, -2.5D-17, -9.8D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.048569 1 Ar s 1 -0.312073 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.734277D+00 - MO Center= -5.4D-17, -6.5D-18, -2.6D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.734277D+00 + MO Center= 2.3D-18, -3.8D-18, -3.4D-19, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.804869 1 Ar pz 5 0.586507 1 Ar px - - Vector 4 Occ=2.000000D+00 E=-8.734277D+00 - MO Center= 5.6D-17, 2.5D-17, -2.3D-17, r^2= 5.0D-02 + 5 0.920786 1 Ar px 6 0.274516 1 Ar py + 7 0.262773 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.734277D+00 + MO Center= -8.8D-18, 7.2D-17, 4.5D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.771408 1 Ar px 7 -0.554220 1 Ar pz - 6 0.300039 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-8.734277D+00 - MO Center= 1.9D-17, -5.3D-17, -1.0D-17, r^2= 5.0D-02 + 7 0.856707 1 Ar pz 6 0.365274 1 Ar py + 5 -0.353386 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.734277D+00 + MO Center= -3.6D-18, 3.6D-17, -3.0D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.949622 1 Ar py 5 -0.230637 1 Ar px - 7 0.193080 1 Ar pz - - Vector 6 Occ=2.000000D+00 E=-9.965667D-01 - MO Center= -2.9D-16, 5.6D-17, -5.4D-17, r^2= 6.5D-01 + 6 0.885139 1 Ar py 7 -0.435037 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-9.965667D-01 + MO Center= -4.6D-17, 2.4D-16, -1.0D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.635898 1 Ar s 4 0.445951 1 Ar s 2 0.393968 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.420079D-01 - MO Center= 1.7D-16, -1.1D-16, -4.1D-17, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-4.420079D-01 + MO Center= -9.4D-17, -1.1D-16, 1.1D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.720990 1 Ar py 10 -0.314213 1 Ar pz - 12 0.294223 1 Ar py 6 -0.281301 1 Ar py - 8 -0.217085 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-4.420079D-01 - MO Center= -1.3D-17, -5.4D-17, -4.3D-17, r^2= 9.3D-01 + 8 0.574765 1 Ar px 10 -0.558632 1 Ar pz + 11 0.234551 1 Ar px 13 -0.227968 1 Ar pz + 5 -0.224250 1 Ar px 7 0.217956 1 Ar pz + 9 -0.152504 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-4.420079D-01 + MO Center= 1.3D-16, -3.6D-19, 2.0D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.739569 1 Ar pz 13 0.301805 1 Ar pz - 7 -0.288550 1 Ar pz 9 0.251350 1 Ar py - 8 -0.235675 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-4.420079D-01 - MO Center= 7.5D-17, 2.0D-17, 1.6D-17, r^2= 9.3D-01 + 10 0.589603 1 Ar pz 8 0.562576 1 Ar px + 13 0.240606 1 Ar pz 7 -0.230039 1 Ar pz + 11 0.229577 1 Ar px 5 -0.219494 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-4.420079D-01 + MO Center= -3.3D-18, -1.3D-16, -2.2D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.750342 1 Ar px 11 0.306201 1 Ar px - 5 -0.292753 1 Ar px 9 0.287539 1 Ar py - + 9 0.800541 1 Ar py 12 0.326686 1 Ar py + 6 -0.312339 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.434600D-01 - MO Center= -1.5D-17, 2.3D-16, -4.8D-17, r^2= 2.5D+00 + MO Center= 2.0D-15, -2.0D-16, -4.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.137084 1 Ar py 9 -0.996879 1 Ar py - 13 -0.367957 1 Ar pz 10 0.322587 1 Ar pz - 6 0.278884 1 Ar py 11 0.199887 1 Ar px - 8 -0.175241 1 Ar px - + 11 1.129970 1 Ar px 8 -0.990642 1 Ar px + 13 -0.420063 1 Ar pz 10 0.368268 1 Ar pz + 5 0.277139 1 Ar px + Vector 11 Occ=0.000000D+00 E= 4.434600D-01 - MO Center= 6.6D-17, 7.9D-17, 3.5D-16, r^2= 2.5D+00 + MO Center= -1.4D-15, -1.6D-15, -3.4D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.151977 1 Ar pz 10 -1.009935 1 Ar pz - 12 0.347686 1 Ar py 9 -0.304815 1 Ar py - 7 0.282536 1 Ar pz - + 13 1.028417 1 Ar pz 10 -0.901611 1 Ar pz + 12 0.471953 1 Ar py 11 0.433504 1 Ar px + 9 -0.413760 1 Ar py 8 -0.380052 1 Ar px + 7 0.252232 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 4.434600D-01 - MO Center= 4.7D-15, -9.5D-16, -4.0D-16, r^2= 2.5D+00 + MO Center= -1.4D-16, 3.5D-15, -1.5D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.186584 1 Ar px 8 -1.040275 1 Ar px - 5 0.291024 1 Ar px 12 -0.233371 1 Ar py - 9 0.204595 1 Ar py - + 12 1.109299 1 Ar py 9 -0.972520 1 Ar py + 13 -0.483955 1 Ar pz 10 0.424283 1 Ar pz + 6 0.272069 1 Ar py + Vector 13 Occ=0.000000D+00 E= 5.478091D-01 - MO Center= -4.6D-15, 7.3D-16, 1.1D-16, r^2= 1.7D+00 + MO Center= -1.7D-16, -1.6D-15, 5.4D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.963413 1 Ar s 3 -1.307744 1 Ar s 14 -0.268446 1 Ar dxx 17 -0.268446 1 Ar dyy 19 -0.268446 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.254021D-01 - MO Center= 1.2D-16, -2.0D-16, 9.5D-17, r^2= 5.8D-01 + MO Center= -8.4D-17, 4.1D-17, 1.6D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.479191 1 Ar dxy 16 -0.855137 1 Ar dxz - 18 -0.263637 1 Ar dyz - + 19 0.967577 1 Ar dzz 17 -0.702100 1 Ar dyy + 14 -0.265476 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 9.254021D-01 - MO Center= -5.7D-17, 2.3D-17, 4.1D-17, r^2= 5.8D-01 + MO Center= -2.0D-16, -2.1D-16, 1.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.494712 1 Ar dxz 15 0.813431 1 Ar dxy - 18 -0.179343 1 Ar dyz - + 14 0.962158 1 Ar dxx 17 -0.710888 1 Ar dyy + 19 -0.251269 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 9.254021D-01 - MO Center= -1.3D-16, -4.6D-17, -2.9D-16, r^2= 5.8D-01 + MO Center= -4.4D-17, 1.5D-16, 4.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.443791 1 Ar dyz 17 0.463046 1 Ar dyy - 14 -0.396444 1 Ar dxx 15 0.386874 1 Ar dxy - + 15 1.639534 1 Ar dxy 16 0.533176 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 9.254021D-01 - MO Center= 1.4D-17, -2.4D-16, -1.3D-16, r^2= 5.8D-01 + MO Center= 1.2D-18, 2.6D-17, -8.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.948408 1 Ar dzz 17 -0.674693 1 Ar dyy - 18 0.374058 1 Ar dyz 14 -0.273716 1 Ar dxx - + 18 1.484346 1 Ar dyz 16 -0.876719 1 Ar dxz + 15 0.166962 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 9.254021D-01 - MO Center= -1.6D-16, -1.5D-16, 1.3D-16, r^2= 5.8D-01 + MO Center= -9.2D-18, -9.8D-17, 1.7D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.865075 1 Ar dxx 18 0.820902 1 Ar dyz - 17 -0.555475 1 Ar dyy 19 -0.309600 1 Ar dzz - + 16 1.394555 1 Ar dxz 18 0.882397 1 Ar dyz + 15 -0.524783 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.278308D+00 - MO Center= -8.1D-17, -7.3D-17, -3.8D-17, r^2= 6.4D-01 + MO Center= 3.5D-17, 2.4D-17, -2.7D-18, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.837630 1 Ar s 14 -2.023302 1 Ar dxx 17 -2.023302 1 Ar dyy 19 -2.023302 1 Ar dzz 4 0.905197 1 Ar s 2 0.677797 1 Ar s 1 -0.197120 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.152855D+02 + MO Center= 2.1D-18, -2.8D-18, 1.9D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996341 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.122883D+01 + MO Center= 2.9D-17, -6.0D-17, -1.3D-17, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.048569 1 Ar s 1 -0.312073 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.734277D+00 + MO Center= -3.9D-18, 1.5D-17, 2.3D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.702166 1 Ar pz 6 0.502708 1 Ar py + 5 0.496489 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.734277D+00 + MO Center= 6.8D-18, 2.6D-18, -3.8D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.814719 1 Ar py 7 -0.572952 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.734277D+00 + MO Center= -5.0D-17, -2.4D-19, 1.6D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.863446 1 Ar px 7 -0.413453 1 Ar pz + 6 -0.275267 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-9.965667D-01 + MO Center= -1.8D-16, 2.4D-16, -3.2D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.635898 1 Ar s 4 0.445951 1 Ar s + 2 0.393968 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.420079D-01 + MO Center= -1.9D-16, 1.2D-16, 3.5D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.814779 1 Ar pz 13 0.332497 1 Ar pz + 7 -0.317894 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-4.420079D-01 + MO Center= 6.8D-17, -1.3D-16, 1.3D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.741925 1 Ar py 8 -0.336816 1 Ar px + 12 0.302767 1 Ar py 6 -0.289469 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-4.420079D-01 + MO Center= -7.6D-18, 5.2D-17, 7.4D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.743026 1 Ar px 9 0.336990 1 Ar py + 11 0.303216 1 Ar px 5 -0.289899 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 4.434600D-01 + MO Center= -1.2D-16, -8.7D-16, 1.8D-18, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.204178 1 Ar py 9 -1.055700 1 Ar py + 6 0.295339 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 4.434600D-01 + MO Center= 2.3D-16, -1.1D-16, -3.0D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.210063 1 Ar pz 10 -1.060859 1 Ar pz + 7 0.296783 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 4.434600D-01 + MO Center= 2.5D-18, 1.1D-16, -1.5D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.202984 1 Ar px 8 -1.054653 1 Ar px + 5 0.295046 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 5.478091D-01 + MO Center= -3.9D-17, 8.8D-16, 2.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.963413 1 Ar s 3 -1.307744 1 Ar s + 14 -0.268446 1 Ar dxx 17 -0.268446 1 Ar dyy + 19 -0.268446 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.254021D-01 + MO Center= 7.8D-19, -4.8D-17, 1.0D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.374283 1 Ar dyz 16 1.010490 1 Ar dxz + 15 -0.289463 1 Ar dxy + + Vector 15 Occ=0.000000D+00 E= 9.254021D-01 + MO Center= -5.1D-17, -1.7D-17, 2.1D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.990876 1 Ar dzz 17 -0.606644 1 Ar dyy + 14 -0.384231 1 Ar dxx + + Vector 16 Occ=0.000000D+00 E= 9.254021D-01 + MO Center= -1.1D-16, -4.1D-17, 4.9D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.904737 1 Ar dxx 17 -0.785217 1 Ar dyy + 15 -0.274734 1 Ar dxy 16 -0.157228 1 Ar dxz + + Vector 17 Occ=0.000000D+00 E= 9.254021D-01 + MO Center= -5.3D-17, 5.1D-17, 2.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.532593 1 Ar dxy 16 0.710513 1 Ar dxz + 18 -0.217398 1 Ar dyz 14 0.177790 1 Ar dxx + + Vector 18 Occ=0.000000D+00 E= 9.254021D-01 + MO Center= -5.2D-17, 1.3D-17, -7.3D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.202563 1 Ar dxz 18 -1.030999 1 Ar dyz + 15 -0.700136 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.278308D+00 + MO Center= 1.9D-17, -1.6D-17, 2.3D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.837630 1 Ar s 14 -2.023302 1 Ar dxx + 17 -2.023302 1 Ar dyy 19 -2.023302 1 Ar dzz + 4 0.905197 1 Ar s 2 0.677797 1 Ar s + 1 -0.197120 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.4s wall: 1.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 7 8 12 + overlap 1.000 1.000 0.786 0.766 0.980 1.000 0.704 0.709 0.828 0.920 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 10 13 15 16 17 18 14 19 + overlap 0.839 0.911 1.000 0.991 0.961 0.944 0.900 0.924 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 9.99E-4 1.00E-3 2.30E-4 2.32E-4 2.33E-4 4.66E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.45E-2 2.50E-2 2.55E-2 2.55E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.14 0.14 0.14 0.15 0.15 0.15 2.92E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 2.60E-2 2.87E-2 3.00E-2 2.69E-2 2.81E-2 2.95E-2 5.36E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 3.10E-2 3.80E-2 4.10E-2 3.78E-2 3.86E-2 4.05E-2 7.37E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.50E-2 1.67E-2 1.80E-2 1.69E-2 1.75E-2 1.81E-2 3.29E-4 0.0 0.0 0.0 +dft:excf 40 47 55 2.70E-2 2.75E-2 2.80E-2 2.66E-2 2.78E-2 2.88E-2 5.23E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.12E-4 7.15E-4 7.18E-4 6.53E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.83E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 1.18E-3 1.18E-3 1.18E-3 1.18E-4 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 3.25E-3 4.00E-3 3.61E-3 3.61E-3 3.61E-3 7.22E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.14 0.14 0.14 0.15 0.15 0.15 2.93E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 3.50E-3 4.00E-3 2.36E-3 2.42E-3 2.45E-3 3.22E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 8.00E-3 1.00E-2 9.65E-3 9.65E-3 9.65E-3 9.65E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.19 0.19 0.19 0.20 0.20 0.20 0.20 0.0 0.0 0.0 +dft:total 1 1 1 0.19 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F T T T 0.000000 1.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -33392,12 +58819,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA Method XC Functional + SOGGA gradient correction 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -33409,7 +58838,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -33424,7 +58853,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -33433,17 +58862,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -33452,194 +58876,464 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 23.1 + Time prior to 1st pass: 23.1 - Time after variat. SCF: 158.4 - Time prior to 1st pass: 158.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -526.3999342338 -5.26D+02 7.21D-03 2.63D-01 158.7 - d= 0,ls=0.0,diis 2 -526.4038556180 -3.92D-03 1.17D-03 6.20D-04 158.9 - d= 0,ls=0.0,diis 3 -526.4038760410 -2.04D-05 5.95D-04 9.31D-05 159.2 - d= 0,ls=0.0,diis 4 -526.4038879363 -1.19D-05 9.13D-05 3.44D-06 159.4 - d= 0,ls=0.0,diis 5 -526.4038883245 -3.88D-07 4.25D-08 5.99D-13 159.6 + d= 0,ls=0.0,diis 1 -526.3999342220 -5.26D+02 3.61D-03 6.57D-02 23.1 + 3.61D-03 6.57D-02 + d= 0,ls=0.0,diis 2 -526.4038556063 -3.92D-03 5.85D-04 1.55D-04 23.1 + 5.85D-04 1.55D-04 + d= 0,ls=0.0,diis 3 -526.4038760405 -2.04D-05 2.98D-04 2.33D-05 23.2 + 2.98D-04 2.33D-05 + d= 0,ls=0.0,diis 4 -526.4038879359 -1.19D-05 4.56D-05 8.59D-07 23.2 + 4.56D-05 8.59D-07 + d= 0,ls=0.0,diis 5 -526.4038883241 -3.88D-07 2.12D-08 1.49D-13 23.2 + 2.12D-08 1.49D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -526.403888324528 - One electron energy = -728.018574401171 - Coulomb energy = 231.379007015505 - Exchange-Corr. energy = -29.764320938862 + Total DFT energy = -526.403888324101 + One electron energy = -728.018574397606 + Coulomb energy = 231.379007012092 + Exchange-Corr. energy = -29.764320938586 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000115171 - Total iterative time = 1.3s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.139963D+02 - MO Center= -2.3D-19, -4.9D-19, 3.4D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.139963D+02 + MO Center= 1.1D-18, -2.2D-18, -1.8D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996033 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.080465D+01 - MO Center= 7.9D-17, 2.1D-16, -1.3D-16, r^2= 5.8D-02 + + Vector 2 Occ=1.000000D+00 E=-1.080465D+01 + MO Center= -3.7D-17, -7.7D-18, -4.3D-17, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.044011 1 Ar s 1 -0.311134 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.432893D+00 - MO Center= -2.4D-17, -6.9D-18, 1.1D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.432893D+00 + MO Center= -1.8D-18, 1.9D-17, 1.1D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.989576 1 Ar px - - Vector 4 Occ=2.000000D+00 E=-8.432893D+00 - MO Center= -2.9D-17, -6.4D-17, -6.0D-17, r^2= 5.0D-02 + 5 0.697943 1 Ar px 7 0.513098 1 Ar pz + 6 -0.489312 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.432893D+00 + MO Center= 3.7D-17, 2.9D-17, -7.8D-19, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.889134 1 Ar py 7 0.446291 1 Ar pz - - Vector 5 Occ=2.000000D+00 E=-8.432893D+00 - MO Center= 1.2D-17, -6.1D-17, 1.5D-16, r^2= 5.0D-02 + 7 0.846092 1 Ar pz 5 -0.486275 1 Ar px + 6 0.193611 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.432893D+00 + MO Center= 8.0D-18, 4.4D-17, 1.1D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.884881 1 Ar pz 6 -0.443094 1 Ar py - - Vector 6 Occ=2.000000D+00 E=-8.763310D-01 - MO Center= 2.1D-16, 7.5D-17, -6.4D-19, r^2= 6.5D-01 + 6 0.844340 1 Ar py 5 0.515977 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-8.763310D-01 + MO Center= -3.2D-17, 9.9D-17, 1.5D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.643622 1 Ar s 4 0.453752 1 Ar s 2 0.400202 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-3.725111D-01 - MO Center= -1.4D-17, -2.5D-16, -5.9D-17, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-3.725111D-01 + MO Center= 2.7D-16, -2.8D-16, -3.2D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.809725 1 Ar py 12 0.333195 1 Ar py - 6 -0.318297 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-3.725111D-01 - MO Center= -3.6D-16, 2.0D-16, -1.3D-16, r^2= 9.3D-01 + 8 0.729628 1 Ar px 9 -0.360302 1 Ar py + 11 0.300236 1 Ar px 5 -0.286812 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-3.725111D-01 + MO Center= -1.7D-17, -8.2D-17, -7.1D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.581530 1 Ar pz 8 0.569160 1 Ar px - 13 0.239295 1 Ar pz 11 0.234205 1 Ar px - 7 -0.228595 1 Ar pz 5 -0.223733 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-3.725111D-01 - MO Center= -4.1D-17, 1.9D-17, 3.6D-16, r^2= 9.3D-01 + 9 0.724389 1 Ar py 8 0.354096 1 Ar px + 12 0.298080 1 Ar py 6 -0.284752 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-3.725111D-01 + MO Center= 1.1D-17, -2.9D-17, -1.2D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.577245 1 Ar px 10 -0.568375 1 Ar pz - 11 0.237532 1 Ar px 13 -0.233882 1 Ar pz - 5 -0.226911 1 Ar px 7 0.223424 1 Ar pz - + 10 0.805960 1 Ar pz 13 0.331646 1 Ar pz + 7 -0.316817 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 4.035937D-01 - MO Center= -2.8D-16, 4.8D-15, -9.6D-17, r^2= 2.5D+00 + MO Center= -5.2D-17, -1.2D-17, -1.2D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.207773 1 Ar py 9 -1.060685 1 Ar py - 6 0.298633 1 Ar py - + 13 1.205584 1 Ar pz 10 -1.058763 1 Ar pz + 7 0.298092 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 4.035937D-01 - MO Center= 6.4D-16, -1.8D-18, -1.0D-15, r^2= 2.5D+00 + MO Center= 1.7D-15, -1.6D-15, -2.0D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.047663 1 Ar pz 10 -0.920074 1 Ar pz - 11 -0.606925 1 Ar px 8 0.533011 1 Ar px - 7 0.259044 1 Ar pz 5 -0.150068 1 Ar px - + 12 -0.854976 1 Ar py 11 0.850385 1 Ar px + 9 0.750853 1 Ar py 8 -0.746821 1 Ar px + 6 -0.211401 1 Ar py 5 0.210266 1 Ar px + Vector 12 Occ=0.000000D+00 E= 4.035937D-01 - MO Center= 3.3D-15, 2.3D-16, 2.0D-15, r^2= 2.5D+00 + MO Center= -3.2D-16, -2.5D-16, -3.7D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.044317 1 Ar px 8 -0.917136 1 Ar px - 13 0.607542 1 Ar pz 10 -0.533553 1 Ar pz - 5 0.258217 1 Ar px 7 0.150220 1 Ar pz - + 11 0.860282 1 Ar px 12 0.852146 1 Ar py + 8 -0.755514 1 Ar px 9 -0.748368 1 Ar py + 5 0.212713 1 Ar px 6 0.210701 1 Ar py + Vector 13 Occ=0.000000D+00 E= 5.003153D-01 - MO Center= -3.4D-15, -4.9D-15, -8.7D-16, r^2= 1.7D+00 + MO Center= -1.0D-15, 1.6D-15, 1.4D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.956142 1 Ar s 3 -1.335048 1 Ar s 14 -0.254927 1 Ar dxx 17 -0.254927 1 Ar dyy 19 -0.254927 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.573963D-01 - MO Center= -2.5D-17, -9.3D-17, 6.8D-17, r^2= 5.8D-01 + MO Center= -7.1D-18, 2.7D-16, 7.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.686176 1 Ar dxy 16 -0.336367 1 Ar dxz - + 19 -0.898053 1 Ar dzz 17 0.828436 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 8.573963D-01 - MO Center= 4.8D-17, -3.3D-17, -1.2D-18, r^2= 5.8D-01 + MO Center= -5.6D-17, -1.2D-16, 5.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.893408 1 Ar dzz 17 -0.686757 1 Ar dyy - 16 0.546323 1 Ar dxz 18 -0.265414 1 Ar dyz - 14 -0.206651 1 Ar dxx - + 14 0.986279 1 Ar dxx 17 -0.555506 1 Ar dyy + 19 -0.430774 1 Ar dzz 15 -0.231211 1 Ar dxy + Vector 16 Occ=0.000000D+00 E= 8.573963D-01 - MO Center= 1.1D-16, 3.9D-17, 3.2D-17, r^2= 5.8D-01 + MO Center= 1.4D-16, 6.5D-17, 2.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.262838 1 Ar dxz 18 -0.980327 1 Ar dyz - 15 0.345675 1 Ar dxy 19 -0.314859 1 Ar dzz - 17 0.240043 1 Ar dyy - + 16 1.573041 1 Ar dxz 18 0.711810 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 8.573963D-01 - MO Center= -7.8D-17, -9.1D-17, 1.7D-16, r^2= 5.8D-01 + MO Center= -1.9D-18, 4.8D-17, -1.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.401526 1 Ar dyz 16 0.996136 1 Ar dxz - 15 0.174797 1 Ar dxy - + 18 1.555392 1 Ar dyz 16 -0.684611 1 Ar dxz + 15 0.333850 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 8.573963D-01 - MO Center= -8.4D-17, 1.6D-17, -7.3D-17, r^2= 5.8D-01 + MO Center= -2.2D-16, 3.1D-16, 7.0D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.975320 1 Ar dxx 17 -0.676014 1 Ar dyy - 19 -0.299306 1 Ar dzz - + 15 1.681651 1 Ar dxy 18 -0.272043 1 Ar dyz + 16 0.198843 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.150407D+00 - MO Center= -8.5D-17, 1.0D-16, 7.3D-17, r^2= 6.5D-01 + MO Center= 3.7D-17, 5.8D-17, -4.4D-18, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.827040 1 Ar s 14 -2.025130 1 Ar dxx 17 -2.025130 1 Ar dyy 19 -2.025130 1 Ar dzz 4 0.916986 1 Ar s 2 0.681142 1 Ar s 1 -0.198052 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.139963D+02 + MO Center= -2.0D-19, -1.1D-20, 1.5D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996033 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.080465D+01 + MO Center= -2.4D-17, 4.0D-17, 6.1D-18, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044011 1 Ar s 1 -0.311134 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.432893D+00 + MO Center= 3.6D-17, 2.4D-17, -1.5D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.753556 1 Ar px 7 0.630187 1 Ar pz + 6 0.157602 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.432893D+00 + MO Center= 5.2D-18, -6.9D-17, -2.5D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.890569 1 Ar py 5 -0.378960 1 Ar px + 7 0.230426 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.432893D+00 + MO Center= 1.3D-17, 7.6D-18, -1.0D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.734567 1 Ar pz 5 -0.527602 1 Ar px + 6 -0.414570 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-8.763310D-01 + MO Center= -2.4D-16, -9.1D-17, 9.0D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.643622 1 Ar s 4 0.453752 1 Ar s + 2 0.400202 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-3.725111D-01 + MO Center= -3.8D-17, 4.3D-17, -5.7D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.639801 1 Ar pz 8 -0.373817 1 Ar px + 9 0.337110 1 Ar py 13 0.263273 1 Ar pz + 7 -0.251501 1 Ar pz 11 -0.153823 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-3.725111D-01 + MO Center= 5.8D-17, -2.4D-17, 6.0D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.723121 1 Ar px 10 0.335517 1 Ar pz + 11 0.297558 1 Ar px 5 -0.284254 1 Ar px + 9 0.165083 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-3.725111D-01 + MO Center= 3.9D-17, 3.6D-17, 2.9D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.722379 1 Ar py 10 -0.375248 1 Ar pz + 12 0.297253 1 Ar py 6 -0.283962 1 Ar py + 13 -0.154412 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 4.035937D-01 + MO Center= -1.7D-16, 5.9D-17, -1.4D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.204023 1 Ar pz 10 -1.057392 1 Ar pz + 7 0.297706 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.035937D-01 + MO Center= 4.9D-16, 1.9D-16, -5.9D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.132361 1 Ar px 8 -0.994458 1 Ar px + 12 0.414207 1 Ar py 9 -0.363763 1 Ar py + 5 0.279987 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.035937D-01 + MO Center= 1.3D-15, -3.9D-15, -2.4D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.137946 1 Ar py 9 -0.999362 1 Ar py + 11 -0.409738 1 Ar px 8 0.359838 1 Ar px + 6 0.281368 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.003153D-01 + MO Center= -1.6D-15, 3.3D-15, 1.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.956142 1 Ar s 3 -1.335048 1 Ar s + 14 -0.254927 1 Ar dxx 17 -0.254927 1 Ar dyy + 19 -0.254927 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.573963D-01 + MO Center= -4.6D-17, -2.4D-18, -2.7D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.967867 1 Ar dzz 17 -0.701006 1 Ar dyy + 14 -0.266861 1 Ar dxx + + Vector 15 Occ=0.000000D+00 E= 8.573963D-01 + MO Center= 1.7D-16, 7.5D-17, -1.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.963074 1 Ar dxx 17 -0.712188 1 Ar dyy + 19 -0.250886 1 Ar dzz + + Vector 16 Occ=0.000000D+00 E= 8.573963D-01 + MO Center= 7.4D-17, 2.6D-17, 3.0D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.566508 1 Ar dyz 16 -0.530144 1 Ar dxz + 15 0.514423 1 Ar dxy + + Vector 17 Occ=0.000000D+00 E= 8.573963D-01 + MO Center= 1.8D-16, 4.4D-17, -2.3D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.648279 1 Ar dxz 18 0.507537 1 Ar dyz + 15 0.154546 1 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.573963D-01 + MO Center= -6.1D-17, 3.8D-18, 2.0D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.645514 1 Ar dxy 18 -0.536956 1 Ar dyz + + Vector 19 Occ=0.000000D+00 E= 4.150407D+00 + MO Center= 2.5D-17, 3.2D-18, -2.4D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.827040 1 Ar s 14 -2.025130 1 Ar dxx + 17 -2.025130 1 Ar dyy 19 -2.025130 1 Ar dzz + 4 0.916986 1 Ar s 2 0.681142 1 Ar s + 1 -0.198052 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.4s wall: 1.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 3 6 8 9 7 10 + overlap 1.000 1.000 0.780 0.806 0.593 1.000 0.718 0.731 0.772 0.996 + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 14 15 17 16 18 19 + overlap 0.906 0.903 1.000 0.980 0.973 0.981 0.990 0.977 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.27E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.10E-2 2.30E-2 2.50E-2 2.56E-2 2.57E-2 2.57E-2 2.57E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.14 0.14 0.14 0.15 0.15 0.15 2.92E-2 0.0 0.0 0.0 +dft:xcrho 30 47 60 2.50E-2 2.60E-2 2.70E-2 2.66E-2 2.79E-2 2.90E-2 4.83E-4 0.0 0.0 0.0 +dft:tabcd 30 47 60 3.60E-2 3.90E-2 4.00E-2 3.65E-2 3.84E-2 4.04E-2 6.73E-4 0.0 0.0 0.0 +dft:ebf 30 47 60 1.40E-2 1.62E-2 2.00E-2 1.70E-2 1.75E-2 1.80E-2 3.00E-4 0.0 0.0 0.0 +dft:excf 30 47 60 2.70E-2 2.85E-2 3.20E-2 2.71E-2 2.79E-2 2.91E-2 4.85E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 7.50E-4 1.00E-3 7.11E-4 7.14E-4 7.15E-4 6.50E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 1.00E-3 1.00E-3 1.00E-3 4.43E-5 4.60E-5 4.91E-5 9.82E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.64E-4 9.65E-4 9.66E-4 9.66E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.37E-3 3.37E-3 3.38E-3 6.75E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.14 0.14 0.15 0.15 0.15 0.15 2.93E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 2.13E-3 2.19E-3 2.21E-3 2.90E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 7.75E-3 1.00E-2 9.43E-3 9.47E-3 9.48E-3 9.48E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.18 0.18 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 +dft:total 1 1 1 0.18 0.19 0.19 0.20 0.20 0.20 0.20 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 T T T T T 1.000000 1.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -33657,12 +59351,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA11 Method XC Functional + SOGGA11 gradient correction 1.000 + SOGGA11 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -33674,7 +59369,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -33689,7 +59384,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -33698,17 +59393,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA11 (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -33717,190 +59407,463 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 23.3 + Time prior to 1st pass: 23.3 - Time after variat. SCF: 159.8 - Time prior to 1st pass: 159.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4531859908 -5.27D+02 8.26D-03 2.55D-01 160.0 - d= 0,ls=0.0,diis 2 -527.4575563314 -4.37D-03 4.49D-03 2.30D-03 160.3 - d= 0,ls=0.0,diis 3 -527.4575068214 4.95D-05 2.38D-03 2.46D-03 160.5 - d= 0,ls=0.0,diis 4 -527.4578201485 -3.13D-04 3.77D-05 4.87D-07 160.8 - d= 0,ls=0.0,diis 5 -527.4578202138 -6.53D-08 2.59D-06 2.56D-09 161.1 + d= 0,ls=0.0,diis 1 -527.4531859355 -5.27D+02 4.13D-03 6.37D-02 23.3 + 4.13D-03 6.37D-02 + d= 0,ls=0.0,diis 2 -527.4575562748 -4.37D-03 2.25D-03 5.75D-04 23.3 + 2.25D-03 5.75D-04 + d= 0,ls=0.0,diis 3 -527.4575068203 4.95D-05 1.19D-03 6.16D-04 23.4 + 1.19D-03 6.16D-04 + d= 0,ls=0.0,diis 4 -527.4578201481 -3.13D-04 1.88D-05 1.22D-07 23.4 + 1.88D-05 1.22D-07 + d= 0,ls=0.0,diis 5 -527.4578202134 -6.53D-08 1.30D-06 6.39D-10 23.4 + 1.30D-06 6.39D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.457820213833 - One electron energy = -728.129151463428 - Coulomb energy = 231.498001359776 - Exchange-Corr. energy = -30.826670110180 + Total DFT energy = -527.457820213406 + One electron energy = -728.129151415055 + Coulomb energy = 231.498001308022 + Exchange-Corr. energy = -30.826670106373 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000114818 - Total iterative time = 1.3s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.142589D+02 - MO Center= 3.3D-18, 3.6D-18, -1.4D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.142589D+02 + MO Center= 1.7D-18, -2.3D-18, -5.5D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996196 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.083872D+01 - MO Center= -2.0D-16, -1.1D-16, -4.3D-17, r^2= 5.8D-02 + + Vector 2 Occ=1.000000D+00 E=-1.083872D+01 + MO Center= -4.8D-18, -4.2D-17, -1.3D-17, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.043552 1 Ar s 1 -0.310619 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.477905D+00 - MO Center= 1.6D-16, -1.4D-17, 1.1D-18, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.477905D+00 + MO Center= 6.4D-17, 3.2D-17, 6.6D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.982113 1 Ar px - - Vector 4 Occ=2.000000D+00 E=-8.477905D+00 - MO Center= -7.2D-18, 1.2D-16, 9.9D-18, r^2= 5.0D-02 + 5 0.721527 1 Ar px 7 0.571151 1 Ar pz + 6 0.378491 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.477905D+00 + MO Center= 1.2D-17, 1.6D-17, -5.6D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.958272 1 Ar py 7 0.233615 1 Ar pz - - Vector 5 Occ=2.000000D+00 E=-8.477905D+00 - MO Center= 5.6D-18, -4.6D-19, 3.9D-17, r^2= 5.0D-02 + 6 0.765427 1 Ar py 7 -0.628476 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.477905D+00 + MO Center= -2.0D-17, 4.3D-17, 6.0D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.959698 1 Ar pz 6 -0.246446 1 Ar py - - Vector 6 Occ=2.000000D+00 E=-8.880781D-01 - MO Center= -1.5D-16, -4.7D-17, -8.3D-17, r^2= 6.5D-01 + 5 0.678424 1 Ar px 7 -0.518532 1 Ar pz + 6 -0.510820 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-8.880781D-01 + MO Center= 7.9D-17, 1.3D-16, -3.6D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.656040 1 Ar s 4 0.440911 1 Ar s 2 0.401086 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-3.838839D-01 - MO Center= 7.3D-21, 1.2D-16, -4.3D-18, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-3.838839D-01 + MO Center= -3.8D-18, 3.7D-17, 6.7D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.632855 1 Ar py 8 0.512531 1 Ar px - 12 0.259905 1 Ar py 6 -0.248528 1 Ar py - 11 0.210490 1 Ar px 5 -0.201276 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-3.838839D-01 - MO Center= 2.1D-16, 4.3D-17, -7.4D-17, r^2= 9.3D-01 + 10 0.703935 1 Ar pz 9 0.297178 1 Ar py + 13 0.289097 1 Ar pz 8 -0.282101 1 Ar px + 7 -0.276442 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-3.838839D-01 + MO Center= -6.4D-17, -1.1D-16, -3.6D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.626236 1 Ar px 9 -0.504052 1 Ar py - 11 0.257187 1 Ar px 5 -0.245928 1 Ar px - 12 -0.207007 1 Ar py 6 0.197946 1 Ar py - - Vector 9 Occ=2.000000D+00 E=-3.838839D-01 - MO Center= -4.0D-17, 8.1D-18, 6.7D-17, r^2= 9.3D-01 + 9 0.732399 1 Ar py 8 0.302885 1 Ar px + 12 0.300786 1 Ar py 6 -0.287619 1 Ar py + 10 -0.187814 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-3.838839D-01 + MO Center= 5.7D-17, -1.3D-16, -2.5D-18, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.803750 1 Ar pz 13 0.330089 1 Ar pz - 7 -0.315640 1 Ar pz - + 8 0.701499 1 Ar px 10 0.364173 1 Ar pz + 11 0.288096 1 Ar px 5 -0.275485 1 Ar px + 9 -0.196719 1 Ar py + Vector 10 Occ=0.000000D+00 E= 3.455125D-01 - MO Center= -5.1D-16, 2.4D-15, 7.4D-17, r^2= 2.5D+00 + MO Center= 1.8D-17, -1.0D-16, -9.3D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.171472 1 Ar py 9 -1.028382 1 Ar py - 11 -0.307905 1 Ar px 6 0.289372 1 Ar py - 8 0.270295 1 Ar px - + 13 1.201619 1 Ar pz 10 -1.054846 1 Ar pz + 7 0.296819 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 3.455125D-01 - MO Center= 5.0D-16, 6.1D-17, 2.6D-17, r^2= 2.5D+00 + MO Center= 2.2D-15, -2.7D-16, 1.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.169440 1 Ar px 8 -1.026598 1 Ar px - 12 0.308006 1 Ar py 5 0.288870 1 Ar px - 9 -0.270384 1 Ar py - + 11 1.200623 1 Ar px 8 -1.053972 1 Ar px + 5 0.296573 1 Ar px + Vector 12 Occ=0.000000D+00 E= 3.455125D-01 - MO Center= 7.2D-17, 2.8D-17, 2.4D-15, r^2= 2.5D+00 + MO Center= -1.2D-17, 5.6D-16, -5.3D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.209274 1 Ar pz 10 -1.061566 1 Ar pz - 7 0.298709 1 Ar pz - + 12 1.195591 1 Ar py 9 -1.049554 1 Ar py + 6 0.295329 1 Ar py + Vector 13 Occ=0.000000D+00 E= 5.240338D-01 - MO Center= 6.4D-17, -2.3D-15, -2.2D-15, r^2= 1.7D+00 + MO Center= -2.1D-15, -2.8D-16, 6.7D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.949840 1 Ar s 3 -1.369324 1 Ar s 14 -0.234307 1 Ar dxx 17 -0.234307 1 Ar dyy 19 -0.234307 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.432434D-01 - MO Center= 3.8D-18, 1.4D-16, 1.4D-17, r^2= 5.8D-01 + MO Center= -1.4D-18, -5.2D-17, 7.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.718958 1 Ar dxy 16 0.194626 1 Ar dxz - + 19 0.936359 1 Ar dzz 17 -0.765190 1 Ar dyy + 14 -0.171169 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 8.432434D-01 - MO Center= 2.6D-17, 1.2D-17, -2.8D-16, r^2= 5.8D-01 + MO Center= -1.5D-17, -2.9D-17, 4.0D-19, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.668170 1 Ar dxz 18 -0.426568 1 Ar dyz - 15 -0.183463 1 Ar dxy - + 14 0.984442 1 Ar dxx 17 -0.637426 1 Ar dyy + 19 -0.347016 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 8.432434D-01 - MO Center= -1.4D-18, -1.5D-17, 7.9D-17, r^2= 5.8D-01 + MO Center= -3.2D-17, 1.5D-16, -3.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.670025 1 Ar dyz 16 0.423364 1 Ar dxz - + 18 1.247868 1 Ar dyz 15 1.166415 1 Ar dxy + 16 0.285327 1 Ar dxz + Vector 17 Occ=0.000000D+00 E= 8.432434D-01 - MO Center= -1.7D-19, 5.1D-17, 6.1D-17, r^2= 5.8D-01 + MO Center= -7.8D-17, 1.2D-16, 5.3D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.906378 1 Ar dzz 17 -0.818099 1 Ar dyy - + 15 1.274689 1 Ar dxy 18 -1.149830 1 Ar dyz + 16 -0.170097 1 Ar dxz + Vector 18 Occ=0.000000D+00 E= 8.432434D-01 - MO Center= 4.5D-17, 2.0D-16, -9.0D-17, r^2= 5.8D-01 + MO Center= 1.0D-16, -1.9D-17, -4.9D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.990430 1 Ar dxx 17 -0.573997 1 Ar dyy - 19 -0.416433 1 Ar dzz 18 -0.161426 1 Ar dyz - + 16 1.699867 1 Ar dxz 18 -0.325230 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.086669D+00 - MO Center= -1.3D-16, 4.2D-18, -6.4D-17, r^2= 6.6D-01 + MO Center= 1.7D-17, -3.9D-17, 4.1D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.812803 1 Ar s 14 -2.027624 1 Ar dxx 17 -2.027624 1 Ar dyy 19 -2.027624 1 Ar dzz 4 0.936467 1 Ar s 2 0.681289 1 Ar s 1 -0.197045 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.142589D+02 + MO Center= -2.8D-19, -1.9D-19, 1.6D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996196 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.083872D+01 + MO Center= 1.4D-17, 5.1D-17, -2.2D-17, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043552 1 Ar s 1 -0.310619 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.477905D+00 + MO Center= -2.1D-17, 1.6D-17, -1.4D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.721220 1 Ar px 7 -0.616718 1 Ar pz + 6 -0.299284 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.477905D+00 + MO Center= 2.0D-17, -3.0D-17, -2.2D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.678654 1 Ar px 7 0.581122 1 Ar pz + 6 0.437946 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.477905D+00 + MO Center= 5.2D-18, -7.2D-17, -2.5D-18, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.841845 1 Ar py 7 -0.521562 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-8.880781D-01 + MO Center= 1.0D-16, 9.3D-17, -4.7D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.656040 1 Ar s 4 0.440911 1 Ar s + 2 0.401086 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-3.838839D-01 + MO Center= -2.3D-16, 5.5D-16, -1.2D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.797659 1 Ar px 11 0.327588 1 Ar px + 5 -0.313248 1 Ar px 9 -0.163353 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.838839D-01 + MO Center= -7.7D-17, -1.1D-16, 9.1D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.618796 1 Ar py 10 -0.510603 1 Ar pz + 12 0.254131 1 Ar py 6 -0.243007 1 Ar py + 13 -0.209698 1 Ar pz 7 0.200518 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-3.838839D-01 + MO Center= -5.2D-17, 6.7D-17, -2.1D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.634215 1 Ar pz 9 0.503814 1 Ar py + 13 0.260464 1 Ar pz 7 -0.249062 1 Ar pz + 12 0.206910 1 Ar py 6 -0.197852 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 3.455125D-01 + MO Center= 7.8D-17, -6.3D-18, -1.3D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.208400 1 Ar pz 10 -1.060799 1 Ar pz + 7 0.298493 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 3.455125D-01 + MO Center= 1.1D-15, -1.8D-16, 5.2D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.193837 1 Ar px 8 -1.048015 1 Ar px + 5 0.294896 1 Ar px 12 -0.200415 1 Ar py + 9 0.175935 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 3.455125D-01 + MO Center= -1.5D-17, -3.2D-17, -1.3D-18, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.192902 1 Ar py 9 -1.047194 1 Ar py + 6 0.294665 1 Ar py 11 0.197661 1 Ar px + 8 -0.173518 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 5.240338D-01 + MO Center= -9.6D-16, 4.6D-17, 1.1D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.949840 1 Ar s 3 -1.369324 1 Ar s + 14 -0.234307 1 Ar dxx 17 -0.234307 1 Ar dyy + 19 -0.234307 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.432434D-01 + MO Center= -1.4D-16, 3.3D-17, 5.2D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.986605 1 Ar dzz 17 -0.634354 1 Ar dyy + 14 -0.352251 1 Ar dxx + + Vector 15 Occ=0.000000D+00 E= 8.432434D-01 + MO Center= -4.3D-19, -7.4D-17, 8.3D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.935306 1 Ar dxx 17 -0.772664 1 Ar dyy + 19 -0.162643 1 Ar dzz + + Vector 16 Occ=0.000000D+00 E= 8.432434D-01 + MO Center= -1.6D-17, 1.5D-18, 4.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.699594 1 Ar dxz 15 0.318547 1 Ar dxy + + Vector 17 Occ=0.000000D+00 E= 8.432434D-01 + MO Center= 1.8D-16, -4.1D-16, -3.8D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.311419 1 Ar dxy 18 -1.091768 1 Ar dyz + 16 -0.297000 1 Ar dxz + + Vector 18 Occ=0.000000D+00 E= 8.432434D-01 + MO Center= -2.5D-17, -3.5D-17, -3.6D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.342208 1 Ar dyz 15 1.085623 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.086669D+00 + MO Center= 2.5D-17, -4.6D-17, -2.7D-17, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.812803 1 Ar s 14 -2.027624 1 Ar dxx + 17 -2.027624 1 Ar dyy 19 -2.027624 1 Ar dzz + 4 0.936467 1 Ar s 2 0.681289 1 Ar s + 1 -0.197045 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.4s wall: 1.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 9 8 7 10 + overlap 1.000 1.000 0.997 0.973 0.972 1.000 0.862 0.892 0.904 0.986 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 18 17 16 19 + overlap 0.998 0.985 1.000 0.980 0.980 0.967 0.992 0.965 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.27E-4 2.30E-4 2.32E-4 4.64E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.37E-2 2.50E-2 2.56E-2 2.57E-2 2.57E-2 2.57E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.13 0.14 0.14 0.14 0.14 0.14 2.74E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 2.40E-2 2.60E-2 2.80E-2 2.69E-2 2.81E-2 2.95E-2 5.37E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 3.70E-2 3.97E-2 4.20E-2 3.77E-2 3.87E-2 4.06E-2 7.38E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.40E-2 1.70E-2 2.00E-2 1.70E-2 1.76E-2 1.83E-2 3.32E-4 0.0 0.0 0.0 +dft:excf 40 47 55 1.60E-2 1.87E-2 2.20E-2 1.78E-2 1.86E-2 1.92E-2 3.50E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 7.14E-4 7.15E-4 7.16E-4 6.51E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.96E-5 4.01E-5 4.17E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 9.67E-4 9.67E-4 9.68E-4 9.68E-5 0.0 0.0 0.0 +dft:diis 5 5 5 9.99E-4 1.25E-3 2.00E-3 3.36E-3 3.36E-3 3.36E-3 6.72E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.13 0.14 0.14 0.14 0.14 0.14 2.75E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.75E-3 3.00E-3 2.12E-3 2.19E-3 2.22E-3 2.92E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 7.50E-3 1.00E-2 9.39E-3 9.43E-3 9.44E-3 9.44E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.17 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft:total 1 1 1 0.17 0.18 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.401500 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 T T T T T 1.000000 1.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -33918,12 +59881,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA11-X Method XC Functional + Hartree-Fock (Exact) Exchange 0.402 + SOGGA11-X gradient correction 1.000 + SOGGA11-X Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -33935,7 +59900,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -33950,7 +59915,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -33959,18 +59924,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.40150000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -33979,194 +59938,477 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 23.4 + Time prior to 1st pass: 23.4 - Time after variat. SCF: 161.2 - Time prior to 1st pass: 161.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4689360976 -5.27D+02 3.20D-03 3.74D-02 161.4 - d= 0,ls=0.0,diis 2 -527.4697580444 -8.22D-04 8.22D-04 9.47D-05 161.7 - d= 0,ls=0.0,diis 3 -527.4697688963 -1.09D-05 2.84D-04 3.20D-05 162.0 - d= 0,ls=0.0,diis 4 -527.4697726716 -3.78D-06 6.15D-06 1.11D-08 162.3 - d= 0,ls=0.0,diis 5 -527.4697726728 -1.21D-09 5.11D-07 7.68D-11 162.6 + d= 0,ls=0.0,diis 1 -527.4689360864 -5.27D+02 1.60D-03 9.34D-03 23.5 + 1.60D-03 9.34D-03 + d= 0,ls=0.0,diis 2 -527.4697580333 -8.22D-04 4.11D-04 2.37D-05 23.5 + 4.11D-04 2.37D-05 + d= 0,ls=0.0,diis 3 -527.4697688960 -1.09D-05 1.42D-04 8.01D-06 23.5 + 1.42D-04 8.01D-06 + d= 0,ls=0.0,diis 4 -527.4697726712 -3.78D-06 3.07D-06 2.77D-09 23.6 + 3.07D-06 2.77D-09 + d= 0,ls=0.0,diis 5 -527.4697726724 -1.21D-09 2.56D-07 1.92D-11 23.6 + 2.56D-07 1.92D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.469772672792 - One electron energy = -728.155172970241 - Coulomb energy = 231.539485743256 - Exchange-Corr. energy = -30.854085445807 + Total DFT energy = -527.469772672429 + One electron energy = -728.155172965497 + Coulomb energy = 231.539485738570 + Exchange-Corr. energy = -30.854085445503 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000114956 - Total iterative time = 1.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.160049D+02 - MO Center= -6.4D-18, -5.2D-18, -2.3D-18, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.160049D+02 + MO Center= 1.5D-18, 1.7D-18, -4.1D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996394 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.145086D+01 - MO Center= -7.6D-17, 7.3D-17, -1.0D-16, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.145086D+01 + MO Center= 2.8D-17, -2.9D-17, -8.4D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.049210 1 Ar s 1 -0.312238 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.903211D+00 - MO Center= 1.1D-16, -1.3D-17, 2.5D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.903211D+00 + MO Center= 2.9D-17, -3.4D-18, 5.6D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.747990 1 Ar px 7 0.654914 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-8.903211D+00 - MO Center= 4.3D-17, -2.5D-17, 1.2D-17, r^2= 5.0D-02 + 7 0.765610 1 Ar pz 5 0.474689 1 Ar px + 6 -0.425783 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.903211D+00 + MO Center= -1.0D-17, 4.0D-19, 1.1D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.631679 1 Ar py 7 -0.551184 1 Ar pz - 5 0.538477 1 Ar px - - Vector 5 Occ=2.000000D+00 E=-8.903211D+00 - MO Center= 2.7D-17, -6.1D-17, -4.6D-17, r^2= 5.0D-02 + 5 0.868779 1 Ar px 7 -0.473640 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.903211D+00 + MO Center= 3.6D-18, 8.1D-17, 3.4D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.767713 1 Ar py 7 0.509965 1 Ar pz - 5 -0.378593 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-1.060061D+00 - MO Center= 3.1D-17, -1.3D-16, -3.5D-17, r^2= 6.5D-01 + 6 0.893209 1 Ar py 7 0.426949 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.060061D+00 + MO Center= -1.6D-16, -1.3D-17, 6.7D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.635168 1 Ar s 4 0.451563 1 Ar s 2 0.393640 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.791468D-01 - MO Center= -5.6D-18, 2.2D-18, -7.7D-18, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-4.791468D-01 + MO Center= -6.0D-17, 8.5D-17, -1.0D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.638590 1 Ar pz 8 0.498750 1 Ar px - 13 0.262441 1 Ar pz 7 -0.248897 1 Ar pz - 11 0.204971 1 Ar px 5 -0.194393 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-4.791468D-01 - MO Center= -9.0D-18, -4.9D-17, 1.1D-16, r^2= 9.3D-01 + 10 0.712317 1 Ar pz 9 -0.384397 1 Ar py + 13 0.292740 1 Ar pz 7 -0.277633 1 Ar pz + 12 -0.157975 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-4.791468D-01 + MO Center= 2.2D-16, 1.0D-17, -2.7D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.625225 1 Ar px 10 -0.505077 1 Ar pz - 11 0.256948 1 Ar px 5 -0.243688 1 Ar px - 13 -0.207571 1 Ar pz 7 0.196859 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-4.791468D-01 - MO Center= 2.7D-17, 4.3D-17, -9.7D-17, r^2= 9.3D-01 + 9 0.635118 1 Ar py 8 -0.419276 1 Ar px + 10 0.289906 1 Ar pz 12 0.261014 1 Ar py + 6 -0.247544 1 Ar py 11 -0.172309 1 Ar px + 5 0.163417 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-4.791468D-01 + MO Center= 1.0D-16, 2.6D-17, 3.8D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.799591 1 Ar py 12 0.328607 1 Ar py - 6 -0.311649 1 Ar py 8 0.153474 1 Ar px - + 8 0.692361 1 Ar px 9 0.334778 1 Ar py + 11 0.284539 1 Ar px 5 -0.269855 1 Ar px + 10 0.267903 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 4.757032D-01 - MO Center= -4.7D-16, 2.0D-16, -2.5D-15, r^2= 2.5D+00 + MO Center= -7.7D-17, 8.9D-17, 5.7D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.183902 1 Ar pz 10 -1.039476 1 Ar pz - 7 0.290575 1 Ar pz 11 0.246358 1 Ar px - 8 -0.216304 1 Ar px - + 11 1.051526 1 Ar px 8 -0.923249 1 Ar px + 12 -0.489205 1 Ar py 9 0.429526 1 Ar py + 13 0.349462 1 Ar pz 10 -0.306830 1 Ar pz + 5 0.258085 1 Ar px + Vector 11 Occ=0.000000D+00 E= 4.757032D-01 - MO Center= 5.0D-16, -7.6D-17, -1.4D-16, r^2= 2.5D+00 + MO Center= -4.8D-17, -5.1D-16, -6.8D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.173424 1 Ar px 8 -1.030276 1 Ar px - 5 0.288004 1 Ar px 13 -0.253631 1 Ar pz - 10 0.222690 1 Ar pz 12 -0.160934 1 Ar py - + 13 0.953937 1 Ar pz 10 -0.837565 1 Ar pz + 12 0.745828 1 Ar py 9 -0.654843 1 Ar py + 7 0.234133 1 Ar pz 6 0.183055 1 Ar py + Vector 12 Occ=0.000000D+00 E= 4.757032D-01 - MO Center= 4.8D-17, -2.2D-16, 3.2D-17, r^2= 2.5D+00 + MO Center= -1.8D-15, -2.4D-15, 2.0D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.198506 1 Ar py 9 -1.052298 1 Ar py - 6 0.294160 1 Ar py 11 0.171861 1 Ar px - 8 -0.150895 1 Ar px - + 12 0.819495 1 Ar py 9 -0.719523 1 Ar py + 13 -0.659570 1 Ar pz 11 0.600456 1 Ar px + 10 0.579108 1 Ar pz 8 -0.527206 1 Ar px + 6 0.201136 1 Ar py 7 -0.161884 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 5.693464D-01 - MO Center= -4.0D-18, 2.2D-17, 2.7D-15, r^2= 1.7D+00 + MO Center= 2.0D-15, 2.7D-15, -1.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.965188 1 Ar s 3 -1.296931 1 Ar s 14 -0.275025 1 Ar dxx 17 -0.275025 1 Ar dyy 19 -0.275025 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.775095D-01 - MO Center= -5.8D-17, -1.6D-19, 2.2D-18, r^2= 5.8D-01 + MO Center= -8.6D-17, 9.1D-17, -6.9D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.709072 1 Ar dxy 16 -0.251667 1 Ar dxz - + 18 1.145632 1 Ar dyz 15 -1.023014 1 Ar dxy + 16 0.721301 1 Ar dxz 14 0.197584 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 9.775095D-01 - MO Center= -1.0D-16, 3.3D-17, 3.6D-17, r^2= 5.8D-01 + MO Center= -1.5D-16, -3.0D-16, -3.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.696302 1 Ar dxz 15 0.241979 1 Ar dxy - 18 -0.230880 1 Ar dyz - + 17 0.953545 1 Ar dyy 14 -0.705906 1 Ar dxx + 19 -0.247639 1 Ar dzz 18 0.174402 1 Ar dyz + 15 -0.173316 1 Ar dxy + Vector 16 Occ=0.000000D+00 E= 9.775095D-01 - MO Center= -3.4D-18, 1.7D-17, -1.3D-16, r^2= 5.8D-01 + MO Center= 5.2D-17, -1.3D-17, -9.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.706783 1 Ar dyz 16 0.223523 1 Ar dxz - + 19 0.959675 1 Ar dzz 14 -0.676000 1 Ar dxx + 17 -0.283675 1 Ar dyy 15 -0.223832 1 Ar dxy + 18 0.155442 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 9.775095D-01 - MO Center= -4.7D-17, -7.3D-17, -1.3D-16, r^2= 5.8D-01 + MO Center= 1.0D-16, -5.4D-17, -1.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.950242 1 Ar dyy 19 -0.733397 1 Ar dzz - 14 -0.216845 1 Ar dxx - + 15 1.249753 1 Ar dxy 16 1.101732 1 Ar dxz + 18 0.456928 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 9.775095D-01 - MO Center= 1.1D-16, -2.4D-17, 2.1D-17, r^2= 5.8D-01 + MO Center= 3.5D-18, 3.5D-17, -1.8D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.971006 1 Ar dxx 19 -0.669878 1 Ar dzz - 17 -0.301128 1 Ar dyy 18 0.173241 1 Ar dyz - + 18 -1.193384 1 Ar dyz 16 1.120371 1 Ar dxz + 15 -0.558051 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.353467D+00 - MO Center= 3.0D-18, -2.5D-17, -4.6D-17, r^2= 6.4D-01 + MO Center= -2.2D-17, 9.2D-18, 3.4D-18, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.841392 1 Ar s 14 -2.022423 1 Ar dxx 17 -2.022423 1 Ar dyy 19 -2.022423 1 Ar dzz 4 0.898540 1 Ar s 2 0.676985 1 Ar s 1 -0.197052 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.160049D+02 + MO Center= -9.8D-19, 3.4D-18, -1.1D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996394 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.145086D+01 + MO Center= -3.0D-17, 3.1D-17, 1.6D-16, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.049210 1 Ar s 1 -0.312238 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.903211D+00 + MO Center= -5.0D-17, -4.5D-17, -1.3D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.727232 1 Ar py 7 0.487470 1 Ar pz + 5 0.475696 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.903211D+00 + MO Center= -1.4D-17, 3.6D-17, -8.6D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.866968 1 Ar pz 6 -0.444227 1 Ar py + 5 -0.209304 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.903211D+00 + MO Center= 7.1D-17, -6.4D-18, -9.3D-18, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.850109 1 Ar px 6 -0.516310 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-1.060061D+00 + MO Center= -8.0D-17, -4.0D-17, -7.3D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.635168 1 Ar s 4 0.451563 1 Ar s + 2 0.393640 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.791468D-01 + MO Center= 3.4D-17, -1.8D-16, 8.3D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.774224 1 Ar pz 13 0.318182 1 Ar pz + 7 -0.301762 1 Ar pz 9 0.180688 1 Ar py + 8 -0.176468 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-4.791468D-01 + MO Center= 3.0D-17, 9.0D-17, -1.0D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.776888 1 Ar py 12 0.319277 1 Ar py + 6 -0.302800 1 Ar py 8 0.203618 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-4.791468D-01 + MO Center= 3.1D-16, -2.7D-17, 8.8D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.768512 1 Ar px 11 0.315835 1 Ar px + 5 -0.299536 1 Ar px 10 0.213521 1 Ar pz + 9 -0.164347 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.757032D-01 + MO Center= -1.3D-17, 2.1D-17, 7.7D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.156325 1 Ar pz 10 -1.015263 1 Ar pz + 11 -0.299366 1 Ar px 7 0.283807 1 Ar pz + 8 0.262846 1 Ar px 12 0.201106 1 Ar py + 9 -0.176573 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 4.757032D-01 + MO Center= 2.4D-16, -5.5D-16, 1.7D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.091154 1 Ar py 9 -0.958042 1 Ar py + 11 -0.430960 1 Ar px 8 0.378387 1 Ar px + 13 -0.301345 1 Ar pz 6 0.267811 1 Ar py + 10 0.264583 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 4.757032D-01 + MO Center= -8.8D-16, -5.6D-16, -6.9D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.091698 1 Ar px 8 -0.958520 1 Ar px + 12 0.485893 1 Ar py 9 -0.426618 1 Ar py + 5 0.267945 1 Ar px 13 0.198129 1 Ar pz + 10 -0.173959 1 Ar pz + + Vector 13 Occ=0.000000D+00 E= 5.693464D-01 + MO Center= 7.6D-16, 8.5D-16, -9.1D-18, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.965188 1 Ar s 3 -1.296931 1 Ar s + 14 -0.275025 1 Ar dxx 17 -0.275025 1 Ar dyy + 19 -0.275025 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.775095D-01 + MO Center= 4.1D-17, 1.0D-16, -3.0D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.968603 1 Ar dyy 14 -0.698259 1 Ar dxx + 19 -0.270344 1 Ar dzz + + Vector 15 Occ=0.000000D+00 E= 9.775095D-01 + MO Center= 1.2D-16, 2.7D-17, 6.8D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.958419 1 Ar dzz 14 -0.709874 1 Ar dxx + 17 -0.248545 1 Ar dyy + + Vector 16 Occ=0.000000D+00 E= 9.775095D-01 + MO Center= 1.2D-16, 4.4D-17, 9.0D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.245299 1 Ar dxz 15 1.118215 1 Ar dxy + 18 0.444414 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 9.775095D-01 + MO Center= 9.6D-17, 4.2D-17, -2.2D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.166580 1 Ar dxy 18 -1.085487 1 Ar dyz + 16 -0.655166 1 Ar dxz + + Vector 18 Occ=0.000000D+00 E= 9.775095D-01 + MO Center= 2.4D-16, -1.6D-16, 8.9D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.266392 1 Ar dyz 16 -1.007106 1 Ar dxz + 15 0.617324 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.353467D+00 + MO Center= -2.6D-17, -1.7D-18, -1.1D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.841392 1 Ar s 14 -2.022423 1 Ar dxx + 17 -2.022423 1 Ar dyy 19 -2.022423 1 Ar dzz + 4 0.898540 1 Ar s 2 0.676985 1 Ar s + 1 -0.197052 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.5s wall: 1.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 7 9 11 + overlap 1.000 1.000 0.759 0.711 0.918 1.000 0.751 0.623 0.806 0.744 + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 17 14 15 16 18 19 + overlap 0.848 0.629 1.000 0.989 0.992 0.996 0.990 0.995 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.26E-4 2.27E-4 4.53E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.52E-2 2.60E-2 2.53E-2 2.53E-2 2.54E-2 2.54E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.13 0.14 0.14 0.14 0.14 0.14 2.74E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 2.60E-2 2.85E-2 3.00E-2 2.72E-2 2.81E-2 2.91E-2 5.29E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 3.70E-2 4.00E-2 4.20E-2 3.80E-2 3.89E-2 4.07E-2 7.40E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.40E-2 1.77E-2 2.00E-2 1.72E-2 1.77E-2 1.85E-2 3.37E-4 0.0 0.0 0.0 +dft:excf 40 47 55 1.40E-2 1.75E-2 2.10E-2 1.78E-2 1.87E-2 1.97E-2 3.58E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.08E-4 7.09E-4 7.11E-4 6.46E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.86E-5 3.93E-5 4.15E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 9.79E-4 9.80E-4 9.82E-4 9.82E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 3.36E-3 3.36E-3 3.36E-3 6.73E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.13 0.14 0.14 0.14 0.14 0.14 2.75E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 2.12E-3 2.20E-3 2.22E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 8.25E-3 1.00E-2 9.75E-3 9.79E-3 9.80E-3 9.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.17 0.18 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft:total 1 1 1 0.18 0.18 0.18 0.19 0.19 0.19 0.19 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.079966 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F T F T T 1.000000 1.000000 + 47 F F F T F 0.000000 0.358830 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -34184,12 +60426,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SSB-D Method XC Functional + Slater Exchange Functional 1.080 local + SSB-1 Exchange Functional 1.000 non-local + KT1 gradient correction 0.359 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + simplified PBE Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -34201,7 +60447,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -34216,7 +60462,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -34225,17 +60471,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SSB-D (M Swart, M Sola, FM Bickelhaupt, J.Chem.Phys. 131, 094103 (2009) doi:10.1063/1.3213193) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -34244,193 +60485,472 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 23.6 + Time prior to 1st pass: 23.6 - Time after variat. SCF: 162.7 - Time prior to 1st pass: 162.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859027 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -529.1299078011 -5.29D+02 8.52D-03 2.00D-02 162.9 - d= 0,ls=0.0,diis 2 -529.1308840444 -9.76D-04 5.01D-03 4.53D-03 163.1 - d= 0,ls=0.0,diis 3 -529.1314325150 -5.48D-04 1.33D-03 6.87D-04 163.4 - d= 0,ls=0.0,diis 4 -529.1315195045 -8.70D-05 2.86D-05 2.73D-07 163.6 - d= 0,ls=0.0,diis 5 -529.1315195448 -4.04D-08 7.44D-08 2.47D-12 163.8 + d= 0,ls=0.0,diis 1 -529.1299077882 -5.29D+02 4.26D-03 5.00D-03 23.7 + 4.26D-03 5.00D-03 + d= 0,ls=0.0,diis 2 -529.1308840315 -9.76D-04 2.50D-03 1.13D-03 23.7 + 2.50D-03 1.13D-03 + d= 0,ls=0.0,diis 3 -529.1314325147 -5.48D-04 6.64D-04 1.72D-04 23.7 + 6.64D-04 1.72D-04 + d= 0,ls=0.0,diis 4 -529.1315195040 -8.70D-05 1.43D-05 6.82D-08 23.8 + 1.43D-05 6.82D-08 + d= 0,ls=0.0,diis 5 -529.1315195444 -4.04D-08 3.72D-08 6.17D-13 23.8 + 3.72D-08 6.17D-13 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -529.131519544808 - One electron energy = -728.524456230218 - Coulomb energy = 231.946521483755 - Exchange-Corr. energy = -32.553584798344 + Total DFT energy = -529.131519544389 + One electron energy = -728.524456228610 + Coulomb energy = 231.946521482445 + Exchange-Corr. energy = -32.553584798224 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000110787 - Total iterative time = 1.2s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.145092D+02 - MO Center= -5.7D-19, -3.1D-18, 7.3D-19, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.145092D+02 + MO Center= 1.7D-18, -1.3D-18, 1.3D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996741 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.096033D+01 - MO Center= -1.1D-17, 6.3D-17, -5.7D-17, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.096033D+01 + MO Center= 1.6D-17, -4.1D-18, -1.5D-16, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.052182 1 Ar s 1 -0.312269 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.512206D+00 - MO Center= 1.8D-17, -1.2D-17, 3.8D-17, r^2= 4.9D-02 + + Vector 3 Occ=1.000000D+00 E=-8.512206D+00 + MO Center= -3.9D-17, 1.2D-18, -1.9D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.971958 1 Ar px 7 0.203097 1 Ar pz - - Vector 4 Occ=2.000000D+00 E=-8.512206D+00 - MO Center= -3.7D-17, -2.3D-17, -3.8D-17, r^2= 4.9D-02 + 5 0.866031 1 Ar px 6 0.479380 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.512206D+00 + MO Center= 2.4D-17, -2.6D-17, 1.7D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.833107 1 Ar py 7 0.546418 1 Ar pz - - Vector 5 Occ=2.000000D+00 E=-8.512206D+00 - MO Center= -6.3D-19, -4.1D-17, 3.3D-17, r^2= 4.9D-02 + 6 0.856336 1 Ar py 5 -0.437866 1 Ar px + 7 -0.262648 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.512206D+00 + MO Center= -7.0D-18, 3.0D-17, 1.0D-16, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.808827 1 Ar pz 6 -0.540263 1 Ar py - 5 -0.218946 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-9.054167D-01 - MO Center= -8.8D-17, 3.2D-16, 1.9D-16, r^2= 6.4D-01 + 7 0.954375 1 Ar pz 5 -0.228659 1 Ar px + 6 0.175799 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-9.054167D-01 + MO Center= -1.8D-17, 1.4D-16, 1.1D-16, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.635131 1 Ar s 4 0.430256 1 Ar s 2 0.389501 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-3.883386D-01 - MO Center= -9.5D-18, -2.4D-17, 1.0D-18, r^2= 9.2D-01 + + Vector 7 Occ=1.000000D+00 E=-3.883386D-01 + MO Center= -3.3D-17, -2.4D-16, -5.7D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.816175 1 Ar px 11 0.327159 1 Ar px - 5 -0.316489 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-3.883386D-01 - MO Center= -1.4D-16, -2.0D-18, -1.6D-17, r^2= 9.2D-01 + 9 0.712283 1 Ar py 8 0.356304 1 Ar px + 12 0.285514 1 Ar py 6 -0.276203 1 Ar py + 10 0.194058 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-3.883386D-01 + MO Center= -4.4D-17, 1.1D-16, 1.7D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.682990 1 Ar py 10 -0.450004 1 Ar pz - 12 0.273773 1 Ar py 6 -0.264844 1 Ar py - 13 -0.180381 1 Ar pz 7 0.174498 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-3.883386D-01 - MO Center= -4.7D-17, -3.2D-16, -5.3D-16, r^2= 9.2D-01 + 10 0.727359 1 Ar pz 9 -0.307888 1 Ar py + 13 0.291557 1 Ar pz 7 -0.282049 1 Ar pz + 8 0.219345 1 Ar px + + Vector 9 Occ=1.000000D+00 E=-3.883386D-01 + MO Center= 1.6D-16, -8.1D-17, -2.7D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.685011 1 Ar pz 9 0.447078 1 Ar py - 13 0.274583 1 Ar pz 7 -0.265627 1 Ar pz - 12 0.179209 1 Ar py 6 -0.173364 1 Ar py - + 8 0.704907 1 Ar px 10 -0.324420 1 Ar pz + 11 0.282558 1 Ar px 5 -0.273342 1 Ar px + 9 -0.264227 1 Ar py + Vector 10 Occ=0.000000D+00 E= 3.954416D-01 - MO Center= 1.1D-15, 1.5D-17, -2.5D-17, r^2= 2.5D+00 + MO Center= 1.5D-15, 1.2D-16, 1.8D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.210313 1 Ar px 8 -1.057109 1 Ar px - 5 0.294068 1 Ar px - + 11 1.194684 1 Ar px 8 -1.043458 1 Ar px + 5 0.290271 1 Ar px 13 0.183114 1 Ar pz + 10 -0.159935 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 3.954416D-01 - MO Center= -2.5D-16, -2.8D-16, 2.5D-15, r^2= 2.5D+00 + MO Center= -1.9D-16, 2.0D-15, 2.3D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.204887 1 Ar pz 10 -1.052370 1 Ar pz - 7 0.292750 1 Ar pz - + 12 1.197306 1 Ar py 9 -1.045748 1 Ar py + 6 0.290908 1 Ar py + Vector 12 Occ=0.000000D+00 E= 3.954416D-01 - MO Center= -1.4D-16, 5.6D-15, 4.8D-16, r^2= 2.5D+00 + MO Center= -1.1D-15, -1.1D-15, 7.5D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.207104 1 Ar py 9 -1.054306 1 Ar py - 6 0.293288 1 Ar py - + 13 1.189799 1 Ar pz 10 -1.039192 1 Ar pz + 7 0.289084 1 Ar pz 11 -0.168274 1 Ar px + 12 -0.165102 1 Ar py + Vector 13 Occ=0.000000D+00 E= 4.968099D-01 - MO Center= -7.3D-16, -5.3D-15, -3.1D-15, r^2= 1.7D+00 + MO Center= -1.3D-16, -1.0D-15, -8.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.964807 1 Ar s 3 -1.310136 1 Ar s 14 -0.264787 1 Ar dxx 17 -0.264787 1 Ar dyy 19 -0.264787 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.299125D-01 - MO Center= 5.1D-17, 3.6D-17, -2.1D-17, r^2= 5.8D-01 + MO Center= -2.2D-16, -2.2D-18, -1.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.601584 1 Ar dxy 16 -0.594222 1 Ar dxz - 18 0.235945 1 Ar dyz - + 15 1.669594 1 Ar dxy 16 0.422473 1 Ar dxz + 18 0.168058 1 Ar dyz + Vector 15 Occ=0.000000D+00 E= 8.299125D-01 - MO Center= -1.1D-17, 1.2D-16, 2.5D-16, r^2= 5.8D-01 + MO Center= -1.5D-16, 1.7D-16, -1.3D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.601644 1 Ar dxz 15 0.628786 1 Ar dxy - 18 -0.163952 1 Ar dyz - + 19 0.995626 1 Ar dzz 17 -0.573690 1 Ar dyy + 14 -0.421936 1 Ar dxx + Vector 16 Occ=0.000000D+00 E= 8.299125D-01 - MO Center= 8.3D-18, 6.2D-17, 6.4D-18, r^2= 5.8D-01 + MO Center= -7.2D-17, -2.2D-16, -8.7D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.693820 1 Ar dyz 16 0.213187 1 Ar dxz - + 14 0.901187 1 Ar dxx 17 -0.814074 1 Ar dyy + Vector 17 Occ=0.000000D+00 E= 8.299125D-01 - MO Center= 5.8D-17, 1.0D-17, 1.7D-16, r^2= 5.8D-01 + MO Center= -3.4D-18, -2.2D-17, 5.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.957068 1 Ar dzz 14 -0.676076 1 Ar dxx - 17 -0.280993 1 Ar dyy 18 0.209036 1 Ar dyz - 16 0.185237 1 Ar dxz - + 16 1.672673 1 Ar dxz 15 -0.433059 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 8.299125D-01 - MO Center= -5.3D-17, 1.1D-16, -3.4D-17, r^2= 5.8D-01 + MO Center= 3.2D-17, -7.3D-17, -1.7D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.955257 1 Ar dyy 14 -0.730438 1 Ar dxx - 19 -0.224819 1 Ar dzz - + 18 1.716382 1 Ar dyz + Vector 19 Occ=0.000000D+00 E= 4.157485D+00 - MO Center= -4.2D-17, 1.1D-16, 1.1D-16, r^2= 6.5D-01 + MO Center= 1.9D-17, 6.9D-17, 2.5D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.836752 1 Ar s 14 -2.023655 1 Ar dxx 17 -2.023655 1 Ar dyy 19 -2.023655 1 Ar dzz 4 0.909746 1 Ar s 2 0.674773 1 Ar s 1 -0.195667 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.145092D+02 + MO Center= -3.9D-19, 6.9D-19, 2.2D-18, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996741 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.096033D+01 + MO Center= -2.4D-18, 4.8D-17, -1.3D-16, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.052182 1 Ar s 1 -0.312269 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.512206D+00 + MO Center= -6.8D-17, 4.3D-17, 5.4D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.751202 1 Ar px 7 -0.653851 1 Ar pz + + Vector 4 Occ=1.000000D+00 E=-8.512206D+00 + MO Center= 1.6D-17, -9.5D-17, 1.7D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.953755 1 Ar py 7 -0.245927 1 Ar pz + 5 -0.154572 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.512206D+00 + MO Center= 2.6D-17, 1.8D-17, 4.5D-17, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.711351 1 Ar pz 5 0.637043 1 Ar px + 6 0.286667 1 Ar py + + Vector 6 Occ=1.000000D+00 E=-9.054167D-01 + MO Center= 1.1D-16, 7.3D-18, 1.0D-16, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.635131 1 Ar s 4 0.430256 1 Ar s + 2 0.389501 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-3.883386D-01 + MO Center= -9.6D-17, 1.6D-16, 2.1D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.689229 1 Ar pz 8 -0.414801 1 Ar px + 13 0.276274 1 Ar pz 7 -0.267263 1 Ar pz + 11 -0.166271 1 Ar px 5 0.160848 1 Ar px + 9 0.157672 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-3.883386D-01 + MO Center= 2.6D-16, -7.6D-17, 1.7D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.588606 1 Ar py 8 0.538219 1 Ar px + 12 0.235939 1 Ar py 6 -0.228244 1 Ar py + 11 0.215742 1 Ar px 5 -0.208706 1 Ar px + 10 0.189265 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-3.883386D-01 + MO Center= -1.1D-16, 6.6D-17, -1.9D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.548307 1 Ar py 8 -0.458495 1 Ar px + 10 -0.401371 1 Ar pz 12 0.219786 1 Ar py + 6 -0.212618 1 Ar py 11 -0.183785 1 Ar px + 5 0.177791 1 Ar px 13 -0.160887 1 Ar pz + 7 0.155640 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 3.954416D-01 + MO Center= 3.9D-16, -5.8D-17, 1.5D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.199136 1 Ar px 8 -1.047347 1 Ar px + 5 0.291352 1 Ar px 13 0.181515 1 Ar pz + 10 -0.158539 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 3.954416D-01 + MO Center= -5.9D-17, 2.3D-15, 7.1D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.155545 1 Ar py 9 -1.009273 1 Ar py + 13 0.366678 1 Ar pz 10 -0.320263 1 Ar pz + 6 0.280761 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 3.954416D-01 + MO Center= -5.9D-16, -1.2D-15, 3.5D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.141839 1 Ar pz 10 -0.997303 1 Ar pz + 12 -0.368228 1 Ar py 9 0.321617 1 Ar py + 7 0.277431 1 Ar pz 11 -0.178350 1 Ar px + 8 0.155774 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 4.968099D-01 + MO Center= 4.0D-17, -1.2D-15, -4.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.964807 1 Ar s 3 -1.310136 1 Ar s + 14 -0.264787 1 Ar dxx 17 -0.264787 1 Ar dyy + 19 -0.264787 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.299125D-01 + MO Center= 1.8D-17, -1.3D-16, 9.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.955228 1 Ar dzz 17 -0.731815 1 Ar dyy + 14 -0.223413 1 Ar dxx + + Vector 15 Occ=0.000000D+00 E= 8.299125D-01 + MO Center= 1.8D-16, -3.1D-17, -1.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.967109 1 Ar dxx 17 -0.677942 1 Ar dyy + 19 -0.289167 1 Ar dzz 16 -0.205837 1 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.299125D-01 + MO Center= 3.5D-17, 1.7D-17, 3.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.621351 1 Ar dxz 18 0.462777 1 Ar dyz + 15 0.342879 1 Ar dxy + + Vector 17 Occ=0.000000D+00 E= 8.299125D-01 + MO Center= -1.2D-16, -1.1D-16, 4.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.681620 1 Ar dxy 18 -0.314293 1 Ar dyz + 16 -0.266021 1 Ar dxz + + Vector 18 Occ=0.000000D+00 E= 8.299125D-01 + MO Center= 2.3D-17, -1.4D-17, 5.7D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.639169 1 Ar dyz 16 -0.507039 1 Ar dxz + 15 0.225911 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.157485D+00 + MO Center= 2.9D-17, 4.0D-17, 5.1D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.836752 1 Ar s 14 -2.023655 1 Ar dxx + 17 -2.023655 1 Ar dyy 19 -2.023655 1 Ar dzz + 4 0.909746 1 Ar s 2 0.674773 1 Ar s + 1 -0.195667 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.3s wall: 1.3s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 9 7 10 + overlap 1.000 1.000 0.779 0.955 0.809 1.000 0.964 0.835 0.830 0.995 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 17 14 15 16 18 19 + overlap 0.981 0.985 1.000 0.882 0.977 0.957 0.860 0.941 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.26E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.10E-2 2.40E-2 2.60E-2 2.57E-2 2.57E-2 2.57E-2 2.57E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.14 0.15 0.15 0.15 0.15 0.15 3.00E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 2.90E-2 3.10E-2 3.30E-2 2.69E-2 2.83E-2 2.96E-2 5.38E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 3.10E-2 3.87E-2 4.20E-2 3.81E-2 3.89E-2 4.10E-2 7.46E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.60E-2 1.85E-2 2.10E-2 1.69E-2 1.76E-2 1.83E-2 3.33E-4 0.0 0.0 0.0 +dft:excf 40 47 55 2.40E-2 2.67E-2 2.90E-2 2.86E-2 3.01E-2 3.13E-2 5.69E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.10E-4 7.11E-4 7.13E-4 6.48E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.91E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 5.00E-4 1.00E-3 9.70E-4 9.71E-4 9.72E-4 9.72E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 2.50E-3 4.00E-3 3.37E-3 3.37E-3 3.37E-3 6.75E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.14 0.15 0.15 0.15 0.15 0.15 3.01E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 3.75E-3 5.00E-3 2.15E-3 2.21E-3 2.24E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 7.25E-3 9.00E-3 1.02E-2 1.02E-2 1.02E-2 1.02E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.19 0.19 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 +dft:total 1 1 1 0.20 0.20 0.21 0.21 0.21 0.21 0.21 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 9.42D-05s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.250000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F T T F 0.000000 -0.250000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F T 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -34449,19 +60969,23 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 1.000 + CAM-PBE96 Exchange Functional -0.250 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.33 Short-Range HF : T - + Grid Information ---------------- Grid used for XC integration: medium @@ -34473,7 +60997,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -34488,7 +61012,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -34497,25 +61021,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.25000000 Hartree-Fock Exchange - 1.00000000 HSE (J Heyd, GE Scuseria, M Ernzerhof, J.Chem.Phys. 118, 8207 (2003) doi:10.1063/1.2204597) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.33 - Short-Range HF : T - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -34524,192 +61035,464 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 23.8 + Time prior to 1st pass: 23.8 - Time after variat. SCF: 163.9 - Time prior to 1st pass: 163.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12860867 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.3540152570 -5.27D+02 5.24D-03 9.40D-02 164.1 - d= 0,ls=0.0,diis 2 -527.3557215209 -1.71D-03 2.54D-03 7.10D-04 164.3 - d= 0,ls=0.0,diis 3 -527.3557695977 -4.81D-05 1.09D-03 4.58D-04 164.5 - d= 0,ls=0.0,diis 4 -527.3558282552 -5.87D-05 1.88D-05 1.28D-07 164.8 - d= 0,ls=0.0,diis 5 -527.3558282731 -1.79D-08 2.36D-07 2.12D-11 165.0 + d= 0,ls=0.0,diis 1 -527.3540152476 -5.27D+02 2.62D-03 2.35D-02 23.9 + 2.62D-03 2.35D-02 + d= 0,ls=0.0,diis 2 -527.3557215116 -1.71D-03 1.27D-03 1.77D-04 23.9 + 1.27D-03 1.77D-04 + d= 0,ls=0.0,diis 3 -527.3557695983 -4.81D-05 5.45D-04 1.14D-04 23.9 + 5.45D-04 1.14D-04 + d= 0,ls=0.0,diis 4 -527.3558282557 -5.87D-05 9.39D-06 3.20D-08 24.0 + 9.39D-06 3.20D-08 + d= 0,ls=0.0,diis 5 -527.3558282736 -1.79D-08 1.18D-07 5.31D-12 24.0 + 1.18D-07 5.31D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -527.355828273095 - One electron energy = -728.198469497774 - Coulomb energy = 231.581191770801 - Exchange-Corr. energy = -30.738550546122 + Total DFT energy = -527.355828273589 + One electron energy = -728.198469493539 + Coulomb energy = 231.581191766243 + Exchange-Corr. energy = -30.738550546292 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000114137 - Total iterative time = 1.1s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.152538D+02 - MO Center= 2.1D-19, 1.2D-18, -1.6D-19, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.152538D+02 + MO Center= 4.6D-19, -8.1D-20, -1.6D-18, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996266 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.116535D+01 - MO Center= -5.2D-17, -2.4D-18, 3.4D-17, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.116535D+01 + MO Center= -1.1D-16, -5.6D-17, 2.9D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.047317 1 Ar s 1 -0.311820 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.692571D+00 - MO Center= 4.0D-17, 2.9D-17, -4.3D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.692571D+00 + MO Center= 7.8D-17, 4.3D-17, 6.4D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.895835 1 Ar pz 6 -0.375159 1 Ar py - 5 -0.220757 1 Ar px - - Vector 4 Occ=2.000000D+00 E=-8.692571D+00 - MO Center= 3.0D-17, -1.5D-17, 1.8D-17, r^2= 5.0D-02 + 5 0.680729 1 Ar px 7 0.592473 1 Ar pz + 6 0.421404 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.692571D+00 + MO Center= 1.6D-17, 5.2D-17, -1.0D-16, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.952879 1 Ar px 7 0.274189 1 Ar pz - - Vector 5 Occ=2.000000D+00 E=-8.692571D+00 - MO Center= -1.9D-17, -5.6D-17, -2.8D-17, r^2= 5.0D-02 + 6 0.735832 1 Ar py 7 -0.660529 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.692571D+00 + MO Center= 3.5D-17, -5.5D-18, -4.7D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.917831 1 Ar py 7 0.338080 1 Ar pz - 5 -0.187845 1 Ar px - - Vector 6 Occ=2.000000D+00 E=-9.447512D-01 - MO Center= 1.2D-17, -2.7D-17, -1.4D-16, r^2= 6.5D-01 + 5 0.717185 1 Ar px 6 -0.522463 1 Ar py + 7 -0.452411 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-9.447512D-01 + MO Center= -1.7D-17, -5.7D-18, 3.5D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.643340 1 Ar s 4 0.446604 1 Ar s 2 0.396176 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.015927D-01 - MO Center= 1.3D-16, -1.0D-16, 8.5D-18, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-4.015927D-01 + MO Center= -4.9D-18, 7.6D-17, -7.7D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.720290 1 Ar px 9 -0.364524 1 Ar py - 11 0.294590 1 Ar px 5 -0.281268 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-4.015927D-01 - MO Center= 1.1D-17, -1.2D-17, -1.3D-16, r^2= 9.3D-01 + 10 0.752301 1 Ar pz 13 0.307683 1 Ar pz + 9 0.296192 1 Ar py 7 -0.293768 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-4.015927D-01 + MO Center= -6.0D-17, -5.8D-18, -2.0D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.721639 1 Ar py 8 0.374832 1 Ar px - 12 0.295142 1 Ar py 6 -0.281795 1 Ar py - 11 0.153302 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-4.015927D-01 - MO Center= -6.5D-17, 1.2D-18, 2.2D-16, r^2= 9.3D-01 + 9 0.690822 1 Ar py 10 -0.313997 1 Ar pz + 8 -0.298449 1 Ar px 12 0.282538 1 Ar py + 6 -0.269761 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-4.015927D-01 + MO Center= 1.3D-16, 6.7D-18, 8.6D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.805019 1 Ar pz 13 0.329243 1 Ar pz - 7 -0.314354 1 Ar pz - + 8 0.751409 1 Ar px 9 0.316127 1 Ar py + 11 0.307317 1 Ar px 5 -0.293420 1 Ar px + Vector 10 Occ=0.000000D+00 E= 4.131423D-01 - MO Center= 4.8D-17, 5.1D-16, -5.3D-18, r^2= 2.5D+00 + MO Center= -2.1D-16, 6.0D-17, 2.5D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.198609 1 Ar py 9 -1.051307 1 Ar py - 6 0.294347 1 Ar py - + 13 1.210009 1 Ar pz 10 -1.061306 1 Ar pz + 7 0.297146 1 Ar pz + Vector 11 Occ=0.000000D+00 E= 4.131423D-01 - MO Center= 4.2D-16, -1.4D-16, -2.6D-17, r^2= 2.5D+00 + MO Center= 9.4D-16, -6.4D-16, -4.3D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.191838 1 Ar px 8 -1.045368 1 Ar px - 5 0.292684 1 Ar px 13 0.168482 1 Ar pz - + 11 1.017276 1 Ar px 8 -0.892258 1 Ar px + 12 -0.657996 1 Ar py 9 0.577132 1 Ar py + 5 0.249816 1 Ar px 6 -0.161586 1 Ar py + Vector 12 Occ=0.000000D+00 E= 4.131423D-01 - MO Center= 4.3D-16, 2.5D-16, -2.6D-15, r^2= 2.5D+00 + MO Center= 3.7D-16, 5.8D-16, 3.5D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.192825 1 Ar pz 10 -1.046233 1 Ar pz - 7 0.292926 1 Ar pz 11 -0.181423 1 Ar px - 8 0.159127 1 Ar px - + 12 1.016364 1 Ar py 9 -0.891459 1 Ar py + 11 0.656707 1 Ar px 8 -0.576001 1 Ar px + 6 0.249592 1 Ar py 5 0.161270 1 Ar px + Vector 13 Occ=0.000000D+00 E= 5.145020D-01 - MO Center= -1.0D-15, -6.9D-16, 2.4D-15, r^2= 1.7D+00 + MO Center= -1.0D-15, 9.4D-17, -2.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.960905 1 Ar s 3 -1.318952 1 Ar s 14 -0.262361 1 Ar dxx 17 -0.262361 1 Ar dyy 19 -0.262361 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 8.914216D-01 - MO Center= -8.8D-17, 1.0D-17, 3.3D-16, r^2= 5.8D-01 + MO Center= -1.5D-18, 5.2D-17, -1.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.719716 1 Ar dxz 18 -0.197601 1 Ar dyz - + 19 -0.877154 1 Ar dzz 17 0.853283 1 Ar dyy + Vector 15 Occ=0.000000D+00 E= 8.914216D-01 - MO Center= -1.7D-16, 2.9D-16, 2.9D-17, r^2= 5.8D-01 + MO Center= 4.9D-17, -9.7D-17, 4.6D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.697723 1 Ar dxy 18 -0.341503 1 Ar dyz - + 14 0.999407 1 Ar dxx 17 -0.519691 1 Ar dyy + 19 -0.479716 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 8.914216D-01 - MO Center= -4.5D-17, -5.2D-17, -1.2D-16, r^2= 5.8D-01 + MO Center= -4.7D-17, 4.6D-17, 1.2D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.680944 1 Ar dyz 15 0.342189 1 Ar dxy - 16 0.195597 1 Ar dxz - + 18 1.271669 1 Ar dyz 16 0.878911 1 Ar dxz + 15 -0.780651 1 Ar dxy + Vector 17 Occ=0.000000D+00 E= 8.914216D-01 - MO Center= 1.1D-16, -3.9D-17, -5.7D-17, r^2= 5.8D-01 + MO Center= 2.2D-17, 1.1D-16, 6.8D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.942907 1 Ar dzz 14 -0.755560 1 Ar dxx - 17 -0.187347 1 Ar dyy - + 15 1.393438 1 Ar dxy 16 1.015434 1 Ar dxz + 18 0.152138 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 8.914216D-01 - MO Center= 1.0D-16, -2.2D-17, 9.8D-18, r^2= 5.8D-01 + MO Center= 2.7D-16, -2.2D-16, 1.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.979644 1 Ar dyy 14 -0.654167 1 Ar dxx - 19 -0.325477 1 Ar dzz - + 18 -1.165147 1 Ar dyz 16 1.093123 1 Ar dxz + 15 -0.668363 1 Ar dxy + Vector 19 Occ=0.000000D+00 E= 4.229519D+00 - MO Center= 5.3D-17, -1.2D-17, -6.9D-17, r^2= 6.5D-01 + MO Center= -5.7D-17, 1.3D-17, -6.7D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.832596 1 Ar s 14 -2.024137 1 Ar dxx 17 -2.024137 1 Ar dyy 19 -2.024137 1 Ar dzz 4 0.910298 1 Ar s 2 0.678448 1 Ar s 1 -0.197180 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.152538D+02 + MO Center= -1.7D-18, 1.9D-18, 8.3D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996266 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.116535D+01 + MO Center= -3.3D-17, -1.4D-17, 6.0D-17, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047317 1 Ar s 1 -0.311820 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.692571D+00 + MO Center= 7.5D-17, 3.1D-18, -3.9D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.805538 1 Ar px 7 -0.429743 1 Ar pz + 6 0.398028 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.692571D+00 + MO Center= 9.9D-18, 4.7D-17, 1.1D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.773523 1 Ar pz 6 0.618197 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.692571D+00 + MO Center= -3.3D-17, -1.8D-18, -1.3D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.671866 1 Ar py 5 -0.575859 1 Ar px + 7 -0.457144 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-9.447512D-01 + MO Center= -1.1D-16, -8.8D-17, 6.1D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.643340 1 Ar s 4 0.446604 1 Ar s + 2 0.396176 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.015927D-01 + MO Center= -2.2D-17, 5.9D-17, -1.2D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.743915 1 Ar pz 9 -0.331746 1 Ar py + 13 0.304253 1 Ar pz 7 -0.290494 1 Ar pz + + Vector 8 Occ=1.000000D+00 E=-4.015927D-01 + MO Center= -9.5D-17, 4.4D-17, 1.8D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.738680 1 Ar py 10 0.323219 1 Ar pz + 12 0.302112 1 Ar py 6 -0.288450 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-4.015927D-01 + MO Center= 1.6D-16, 5.2D-17, 5.8D-18, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.805409 1 Ar px 11 0.329403 1 Ar px + 5 -0.314507 1 Ar px + + Vector 10 Occ=0.000000D+00 E= 4.131423D-01 + MO Center= 3.8D-16, -7.0D-16, 1.3D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.040300 1 Ar pz 10 -0.912453 1 Ar pz + 12 -0.541019 1 Ar py 9 0.474531 1 Ar py + 11 0.304991 1 Ar px 8 -0.267510 1 Ar px + 7 0.255470 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.131423D-01 + MO Center= -4.3D-16, 9.7D-16, 6.8D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.991102 1 Ar py 9 -0.869301 1 Ar py + 13 0.612754 1 Ar pz 10 -0.537450 1 Ar pz + 11 -0.331957 1 Ar px 8 0.291162 1 Ar px + 6 0.243388 1 Ar py 7 0.150476 1 Ar pz + + Vector 12 Occ=0.000000D+00 E= 4.131423D-01 + MO Center= 1.0D-15, 4.3D-16, -6.3D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.124602 1 Ar px 8 -0.986395 1 Ar px + 12 0.439275 1 Ar py 9 -0.385290 1 Ar py + 5 0.276172 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 5.145020D-01 + MO Center= -1.0D-15, -7.0D-16, -2.0D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.960905 1 Ar s 3 -1.318952 1 Ar s + 14 -0.262361 1 Ar dxx 17 -0.262361 1 Ar dyy + 19 -0.262361 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.914216D-01 + MO Center= -2.0D-17, -1.7D-17, -6.9D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.993284 1 Ar dzz 14 -0.590038 1 Ar dxx + 17 -0.403245 1 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.914216D-01 + MO Center= 8.1D-17, 2.0D-16, 4.4D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.914016 1 Ar dyy 14 -0.807188 1 Ar dxx + + Vector 16 Occ=0.000000D+00 E= 8.914216D-01 + MO Center= -7.0D-17, -4.6D-18, -7.1D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.254447 1 Ar dxz 18 0.995696 1 Ar dyz + 15 -0.658498 1 Ar dxy + + Vector 17 Occ=0.000000D+00 E= 8.914216D-01 + MO Center= 8.7D-17, 1.1D-17, 6.1D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.379803 1 Ar dxy 18 1.038661 1 Ar dyz + + Vector 18 Occ=0.000000D+00 E= 8.914216D-01 + MO Center= 5.3D-17, -1.1D-16, -2.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.189662 1 Ar dxz 18 -0.961815 1 Ar dyz + 15 0.812080 1 Ar dxy + + Vector 19 Occ=0.000000D+00 E= 4.229519D+00 + MO Center= -4.9D-17, -4.4D-17, -5.3D-18, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.832596 1 Ar s 14 -2.024137 1 Ar dxx + 17 -2.024137 1 Ar dyy 19 -2.024137 1 Ar dzz + 4 0.910298 1 Ar s 2 0.678448 1 Ar s + 1 -0.197180 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.1s wall: 1.1s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 4 6 8 7 9 10 + overlap 1.000 1.000 0.798 0.733 0.601 1.000 0.714 0.679 0.953 0.865 + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 18 17 19 + overlap 0.669 0.803 1.000 0.821 0.821 0.961 0.731 0.749 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.27E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.40E-2 2.50E-2 2.57E-2 2.57E-2 2.58E-2 2.58E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.17 0.17 0.17 0.18 0.18 0.18 3.52E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 2.60E-2 2.72E-2 2.80E-2 2.68E-2 2.81E-2 2.95E-2 4.92E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 3.60E-2 3.80E-2 4.00E-2 3.65E-2 3.88E-2 4.08E-2 6.80E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.60E-2 1.75E-2 1.90E-2 1.70E-2 1.77E-2 1.83E-2 3.05E-4 0.0 0.0 0.0 +dft:excf 35 47 60 3.80E-2 4.05E-2 4.30E-2 3.90E-2 4.01E-2 4.14E-2 6.90E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 7.50E-4 1.00E-3 7.16E-4 7.18E-4 7.19E-4 6.53E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 3.96E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 9.72E-4 9.73E-4 9.76E-4 9.76E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.50E-3 3.00E-3 3.38E-3 3.38E-3 3.38E-3 6.77E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.17 0.17 0.17 0.18 0.18 0.18 3.53E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.50E-3 2.00E-3 2.13E-3 2.19E-3 2.22E-3 2.92E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 8.25E-3 1.00E-2 9.47E-3 9.51E-3 9.53E-3 9.53E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.21 0.21 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 +dft:total 1 1 1 0.21 0.22 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F T T T 0.000000 1.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -34728,19 +61511,22 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12g(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 0.34 Gamma : 1.52 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -34752,7 +61538,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -34767,7 +61553,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -34776,31 +61562,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-S12g (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.86124355 C8 coefficient - 1.20250451 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 0.34 - Gamma : 1.52 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -34809,192 +61576,467 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 24.1 + Time prior to 1st pass: 24.1 - Time after variat. SCF: 165.0 - Time prior to 1st pass: 165.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12860867 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4108384592 -5.27D+02 6.19D-03 1.02D-01 165.2 - d= 0,ls=0.0,diis 2 -527.4128876774 -2.05D-03 2.07D-03 6.03D-04 165.5 - d= 0,ls=0.0,diis 3 -527.4129478288 -6.02D-05 7.57D-04 2.24D-04 165.7 - d= 0,ls=0.0,diis 4 -527.4129750682 -2.72D-05 5.14D-06 1.16D-08 165.9 - d= 0,ls=0.0,diis 5 -527.4129750696 -1.32D-09 4.03D-07 5.30D-11 166.1 + d= 0,ls=0.0,diis 1 -527.4108384485 -5.27D+02 3.10D-03 2.55D-02 24.1 + 3.10D-03 2.55D-02 + d= 0,ls=0.0,diis 2 -527.4128876676 -2.05D-03 1.04D-03 1.51D-04 24.1 + 1.04D-03 1.51D-04 + d= 0,ls=0.0,diis 3 -527.4129478277 -6.02D-05 3.79D-04 5.60D-05 24.2 + 3.79D-04 5.60D-05 + d= 0,ls=0.0,diis 4 -527.4129750682 -2.72D-05 2.57D-06 2.89D-09 24.2 + 2.57D-06 2.89D-09 + d= 0,ls=0.0,diis 5 -527.4129750696 -1.31D-09 2.01D-07 1.32D-11 24.2 + 2.01D-07 1.32D-11 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -527.412975069557 - One electron energy = -728.244237853145 - Coulomb energy = 231.629963811599 - Exchange-Corr. energy = -30.798701028011 + Total DFT energy = -527.412975069558 + One electron energy = -728.244237925463 + Coulomb energy = 231.629963889584 + Exchange-Corr. energy = -30.798701033679 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000111951 - Total iterative time = 1.1s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.144416D+02 - MO Center= -4.6D-19, 1.1D-18, 6.1D-19, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.144416D+02 + MO Center= -2.3D-18, 3.3D-18, 1.7D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996302 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.113715D+01 - MO Center= 7.9D-17, -3.6D-17, -1.6D-16, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.113715D+01 + MO Center= -8.3D-17, 4.6D-17, -5.9D-17, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.046927 1 Ar s 1 -0.311580 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.689202D+00 - MO Center= -5.5D-17, -1.3D-17, -1.8D-18, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.689202D+00 + MO Center= 4.4D-17, 3.3D-17, 1.1D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.935443 1 Ar px 6 0.335651 1 Ar py - - Vector 4 Occ=2.000000D+00 E=-8.689202D+00 - MO Center= -2.5D-17, 6.1D-17, 1.1D-17, r^2= 5.0D-02 + 7 0.704109 1 Ar pz 5 0.634010 1 Ar px + 6 0.305975 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.689202D+00 + MO Center= 6.7D-17, 5.2D-19, -6.6D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.917715 1 Ar py 5 -0.314856 1 Ar px - 7 0.223663 1 Ar pz - - Vector 5 Occ=2.000000D+00 E=-8.689202D+00 - MO Center= 1.9D-17, -3.0D-17, 1.1D-16, r^2= 5.0D-02 + 5 0.767648 1 Ar px 7 -0.576071 1 Ar pz + 6 -0.264988 1 Ar py + + Vector 5 Occ=1.000000D+00 E=-8.689202D+00 + MO Center= -3.8D-18, -8.0D-17, 7.1D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.968344 1 Ar pz 6 -0.191045 1 Ar py - - Vector 6 Occ=2.000000D+00 E=-1.031628D+00 - MO Center= -3.4D-17, -1.1D-16, 9.2D-17, r^2= 6.5D-01 + 6 0.909681 1 Ar py 7 -0.404638 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.031628D+00 + MO Center= 1.1D-16, 5.1D-17, 1.7D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.631726 1 Ar s 4 0.448695 1 Ar s 2 0.395639 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.655587D-01 - MO Center= 1.8D-16, 7.5D-17, 1.2D-16, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-4.655587D-01 + MO Center= -1.0D-16, -4.6D-17, -3.2D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.801398 1 Ar px 11 0.323478 1 Ar px - 5 -0.313284 1 Ar px - - Vector 8 Occ=2.000000D+00 E=-4.655587D-01 - MO Center= 2.3D-16, 1.8D-16, 1.2D-17, r^2= 9.3D-01 + 9 0.690654 1 Ar py 8 0.396070 1 Ar px + 12 0.278777 1 Ar py 6 -0.269992 1 Ar py + 10 0.188750 1 Ar pz 11 0.159870 1 Ar px + 5 -0.154833 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-4.655587D-01 + MO Center= -3.0D-18, -1.1D-16, -6.8D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.808964 1 Ar pz 13 0.326532 1 Ar pz - 7 -0.316242 1 Ar pz - - Vector 9 Occ=2.000000D+00 E=-4.655587D-01 - MO Center= -3.1D-17, 1.4D-16, -5.8D-17, r^2= 9.3D-01 + 10 0.759345 1 Ar pz 13 0.306503 1 Ar pz + 7 -0.296845 1 Ar pz 9 -0.278515 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-4.655587D-01 + MO Center= -2.5D-17, -3.9D-17, -3.6D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.804822 1 Ar py 12 0.324860 1 Ar py - 6 -0.314623 1 Ar py - + 8 0.705198 1 Ar px 9 -0.339009 1 Ar py + 11 0.284647 1 Ar px 5 -0.275678 1 Ar px + 10 -0.239310 1 Ar pz + Vector 10 Occ=0.000000D+00 E= 4.596055D-01 - MO Center= -8.9D-16, -2.5D-17, -1.9D-17, r^2= 2.5D+00 + MO Center= 1.1D-16, 5.0D-16, -1.2D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.193625 1 Ar px 8 -1.044031 1 Ar px - 5 0.292433 1 Ar px 13 -0.208268 1 Ar pz - 10 0.182166 1 Ar pz - + 12 1.123534 1 Ar py 9 -0.982724 1 Ar py + 11 0.446920 1 Ar px 8 -0.390908 1 Ar px + 6 0.275261 1 Ar py + Vector 11 Occ=0.000000D+00 E= 4.596055D-01 - MO Center= 2.7D-16, 2.9D-17, 1.3D-15, r^2= 2.5D+00 + MO Center= 1.6D-16, 8.1D-17, 2.0D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.194351 1 Ar pz 10 -1.044665 1 Ar pz - 7 0.292611 1 Ar pz 11 0.208686 1 Ar px - 8 -0.182532 1 Ar px - + 13 1.204986 1 Ar pz 10 -1.053967 1 Ar pz + 7 0.295216 1 Ar pz + Vector 12 Occ=0.000000D+00 E= 4.596055D-01 - MO Center= 2.1D-17, -1.0D-15, -5.9D-17, r^2= 2.5D+00 + MO Center= -7.8D-17, 7.3D-17, -2.1D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.211634 1 Ar py 9 -1.059782 1 Ar py - 6 0.296845 1 Ar py - + 11 1.119975 1 Ar px 8 -0.979611 1 Ar px + 12 -0.453504 1 Ar py 9 0.396667 1 Ar py + 5 0.274389 1 Ar px + Vector 13 Occ=0.000000D+00 E= 5.693251D-01 - MO Center= 7.3D-16, 1.1D-15, -1.4D-15, r^2= 1.7D+00 + MO Center= -3.6D-16, -4.2D-16, -2.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.963506 1 Ar s 3 -1.305282 1 Ar s 14 -0.270312 1 Ar dxx 17 -0.270312 1 Ar dyy 19 -0.270312 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.512874D-01 - MO Center= -1.0D-16, 6.7D-17, -2.9D-17, r^2= 5.8D-01 + MO Center= -4.2D-17, -4.9D-19, -5.7D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.994491 1 Ar dxx 19 -0.587855 1 Ar dzz - 17 -0.406635 1 Ar dyy - + 19 0.921721 1 Ar dzz 14 -0.796752 1 Ar dxx + Vector 15 Occ=0.000000D+00 E= 9.512874D-01 - MO Center= 1.2D-17, -1.3D-16, -1.3D-16, r^2= 5.8D-01 + MO Center= 1.5D-17, -6.3D-17, 5.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.913586 1 Ar dyy 19 -0.808958 1 Ar dzz - + 17 0.992161 1 Ar dyy 14 -0.604306 1 Ar dxx + 19 -0.387854 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 9.512874D-01 - MO Center= -3.1D-16, -1.3D-16, 2.5D-16, r^2= 5.8D-01 + MO Center= 1.2D-16, 4.9D-17, -1.1D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.265891 1 Ar dxz 18 0.876999 1 Ar dyz - 15 0.792645 1 Ar dxy - + 16 1.479289 1 Ar dxz 15 -0.755129 1 Ar dxy + 18 0.491409 1 Ar dyz + Vector 17 Occ=0.000000D+00 E= 9.512874D-01 - MO Center= -1.4D-16, -7.1D-17, 1.3D-16, r^2= 5.8D-01 + MO Center= 7.2D-17, -2.6D-16, 7.1D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.217108 1 Ar dxy 16 -1.119299 1 Ar dxz - 18 0.515572 1 Ar dyz - + 18 1.461875 1 Ar dyz 16 -0.759010 1 Ar dxz + 15 -0.535560 1 Ar dxy + Vector 18 Occ=0.000000D+00 E= 9.512874D-01 - MO Center= 6.6D-17, -1.3D-16, 1.4D-17, r^2= 5.8D-01 + MO Center= 1.9D-16, -1.1D-16, 4.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.401802 1 Ar dyz 15 -0.943556 1 Ar dxy - 16 -0.380314 1 Ar dxz - + 15 1.463884 1 Ar dxy 18 0.788313 1 Ar dyz + 16 0.485393 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.304545D+00 - MO Center= -8.9D-17, -7.8D-17, -2.6D-17, r^2= 6.4D-01 + MO Center= -3.3D-17, 5.9D-19, 2.6D-17, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.839210 1 Ar s 14 -2.023068 1 Ar dxx 17 -2.023068 1 Ar dyy 19 -2.023068 1 Ar dzz 4 0.903639 1 Ar s 2 0.679361 1 Ar s 1 -0.197756 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.144416D+02 + MO Center= -1.9D-18, 2.3D-18, 2.4D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996302 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.113715D+01 + MO Center= -1.4D-17, 4.3D-17, 5.6D-17, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046927 1 Ar s 1 -0.311580 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.689202D+00 + MO Center= -4.8D-18, -4.4D-17, -1.4D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.737948 1 Ar px 6 0.663758 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.689202D+00 + MO Center= 2.5D-17, 2.9D-17, -9.5D-18, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.739567 1 Ar py 5 -0.648888 1 Ar px + 7 0.152789 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.689202D+00 + MO Center= -2.4D-17, 1.2D-17, -8.3D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.980713 1 Ar pz 5 0.160425 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.031628D+00 + MO Center= -7.5D-17, 1.6D-16, -1.2D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.631726 1 Ar s 4 0.448695 1 Ar s + 2 0.395639 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.655587D-01 + MO Center= -1.8D-16, -7.9D-18, -3.5D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.817104 1 Ar px 11 0.329817 1 Ar px + 5 -0.319424 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-4.655587D-01 + MO Center= 1.7D-17, -2.2D-16, 4.7D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.805628 1 Ar py 12 0.325185 1 Ar py + 6 -0.314938 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-4.655587D-01 + MO Center= 6.0D-17, 5.5D-18, -1.2D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.805266 1 Ar pz 13 0.325039 1 Ar pz + 7 -0.314796 1 Ar pz + + Vector 10 Occ=0.000000D+00 E= 4.596055D-01 + MO Center= 8.7D-16, -1.2D-17, -9.5D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.862829 1 Ar px 13 -0.851364 1 Ar pz + 8 -0.754693 1 Ar px 10 0.744664 1 Ar pz + 5 0.211389 1 Ar px 7 -0.208580 1 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.596055D-01 + MO Center= 5.3D-16, 6.8D-16, 6.3D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.800475 1 Ar py 9 -0.700153 1 Ar py + 13 0.661138 1 Ar pz 11 0.626277 1 Ar px + 10 -0.578279 1 Ar pz 8 -0.547787 1 Ar px + 6 0.196113 1 Ar py 7 0.161976 1 Ar pz + 5 0.153435 1 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.596055D-01 + MO Center= -8.0D-16, 1.2D-15, -7.9D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.910239 1 Ar py 9 -0.796161 1 Ar py + 11 -0.577398 1 Ar px 13 -0.555123 1 Ar pz + 8 0.505033 1 Ar px 10 0.485551 1 Ar pz + 6 0.223005 1 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.693251D-01 + MO Center= -6.9D-16, -1.7D-15, 1.0D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.963506 1 Ar s 3 -1.305282 1 Ar s + 14 -0.270312 1 Ar dxx 17 -0.270312 1 Ar dyy + 19 -0.270312 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.512874D-01 + MO Center= 2.2D-17, 5.4D-18, -3.4D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.963870 1 Ar dzz 14 -0.712621 1 Ar dxx + 17 -0.251248 1 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 9.512874D-01 + MO Center= -2.0D-16, 1.3D-16, 8.9D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.967923 1 Ar dyy 14 -0.701549 1 Ar dxx + 19 -0.266374 1 Ar dzz + + Vector 16 Occ=0.000000D+00 E= 9.512874D-01 + MO Center= -2.4D-17, -1.4D-16, -1.4D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.328457 1 Ar dxz 15 1.018208 1 Ar dxy + 18 0.445482 1 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 9.512874D-01 + MO Center= 1.1D-19, -1.2D-17, 1.7D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.648827 1 Ar dyz 16 -0.529568 1 Ar dxz + + Vector 18 Occ=0.000000D+00 E= 9.512874D-01 + MO Center= -1.5D-16, 3.5D-17, -7.3D-19, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.400830 1 Ar dxy 16 -0.977118 1 Ar dxz + 18 -0.287951 1 Ar dyz + + Vector 19 Occ=0.000000D+00 E= 4.304545D+00 + MO Center= 3.6D-17, 3.5D-17, 2.3D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.839210 1 Ar s 14 -2.023068 1 Ar dxx + 17 -2.023068 1 Ar dyy 19 -2.023068 1 Ar dzz + 4 0.903639 1 Ar s 2 0.679361 1 Ar s + 1 -0.197756 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.1s wall: 1.1s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 9 7 11 + overlap 1.000 1.000 0.780 0.789 0.649 1.000 0.808 0.848 0.859 0.762 + alpha 11 12 13 14 15 16 17 18 19 + beta 10 10 13 14 15 18 17 16 19 + overlap 0.623 0.707 1.000 0.992 0.992 0.882 0.943 0.829 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.26E-4 2.27E-4 4.53E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.52E-2 2.60E-2 2.53E-2 2.53E-2 2.53E-2 2.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.16 0.17 0.17 0.17 0.17 0.17 3.41E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 2.60E-2 2.87E-2 3.00E-2 2.76E-2 2.81E-2 2.87E-2 4.79E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 3.90E-2 4.20E-2 4.40E-2 3.65E-2 3.87E-2 4.05E-2 6.75E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.50E-2 1.65E-2 1.80E-2 1.71E-2 1.77E-2 1.87E-2 3.12E-4 0.0 0.0 0.0 +dft:excf 35 47 60 3.10E-2 3.30E-2 3.50E-2 3.37E-2 3.51E-2 3.70E-2 6.17E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.27E-4 7.30E-4 7.32E-4 6.66E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.79E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.75E-3 2.00E-3 9.79E-4 9.80E-4 9.81E-4 9.81E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.39E-3 3.39E-3 3.39E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.16 0.17 0.17 0.17 0.17 0.17 3.42E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 7.50E-4 1.00E-3 2.11E-3 2.19E-3 2.21E-3 2.91E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 7.75E-3 9.00E-3 9.69E-3 9.69E-3 9.69E-3 9.69E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.21 0.21 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 +dft:total 1 1 1 0.21 0.22 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F T T T 0.000000 1.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -35013,19 +62055,22 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12h(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Range-Separation Parameters --------------------------- Alpha : 0.25 Beta : 0.11 Gamma : 0.49 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -35037,7 +62082,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -35052,7 +62097,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -35061,31 +62106,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-S12h (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.37999939 C8 coefficient - 1.08034183 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - - Range-Separation Parameters - --------------------------- - Alpha : 0.25 - Beta : 0.11 - Gamma : 0.49 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -526.71772032 - + Non-variational initial energy ------------------------------ @@ -35094,182 +62120,390 @@ set dft:direct F 2-e energy = 201.269218 HOMO = -0.592639 LUMO = 0.610043 + + Time after variat. SCF: 24.3 + Time prior to 1st pass: 24.3 - Time after variat. SCF: 166.1 - Time prior to 1st pass: 166.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12860867 - Stack Space remaining (MW): 13.11 13107002 + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -527.4485759052 -5.27D+02 4.41D-03 6.12D-02 166.4 - d= 0,ls=0.0,diis 2 -527.4498530370 -1.28D-03 1.56D-03 3.37D-04 166.6 - d= 0,ls=0.0,diis 3 -527.4498866866 -3.36D-05 5.75D-04 1.31D-04 166.8 - d= 0,ls=0.0,diis 4 -527.4499026157 -1.59D-05 7.61D-06 2.18D-08 167.0 - d= 0,ls=0.0,diis 5 -527.4499026183 -2.53D-09 5.09D-07 8.14D-11 167.2 + d= 0,ls=0.0,diis 1 -527.4485758966 -5.27D+02 2.21D-03 1.53D-02 24.3 + 2.21D-03 1.53D-02 + d= 0,ls=0.0,diis 2 -527.4498530285 -1.28D-03 7.81D-04 8.42D-05 24.3 + 7.81D-04 8.42D-05 + d= 0,ls=0.0,diis 3 -527.4498866866 -3.37D-05 2.88D-04 3.26D-05 24.4 + 2.88D-04 3.26D-05 + d= 0,ls=0.0,diis 4 -527.4499026157 -1.59D-05 3.80D-06 5.45D-09 24.4 + 3.80D-06 5.45D-09 + d= 0,ls=0.0,diis 5 -527.4499026183 -2.53D-09 2.54D-07 2.03D-11 24.4 + 2.54D-07 2.03D-11 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T Total DFT energy = -527.449902618276 - One electron energy = -728.197473716728 - Coulomb energy = 231.582641733084 - Exchange-Corr. energy = -30.835070634632 + One electron energy = -728.197473714960 + Coulomb energy = 231.582641731177 + Exchange-Corr. energy = -30.835070634493 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000113710 - Total iterative time = 1.1s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.153244D+02 - MO Center= -1.2D-18, -1.7D-19, 7.1D-19, r^2= 2.8D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.153244D+02 + MO Center= 2.4D-18, -1.3D-19, -4.7D-19, r^2= 2.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996359 1 Ar s - - Vector 2 Occ=2.000000D+00 E=-1.125599D+01 - MO Center= -3.7D-17, 2.6D-17, -1.1D-16, r^2= 5.7D-02 + + Vector 2 Occ=1.000000D+00 E=-1.125599D+01 + MO Center= -2.6D-17, -4.4D-17, -1.1D-16, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.048396 1 Ar s 1 -0.311984 1 Ar s - - Vector 3 Occ=2.000000D+00 E=-8.759453D+00 - MO Center= -3.3D-17, -8.2D-18, 3.4D-17, r^2= 5.0D-02 + + Vector 3 Occ=1.000000D+00 E=-8.759453D+00 + MO Center= 1.5D-17, -3.5D-18, 8.9D-18, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.907885 1 Ar pz 5 -0.404450 1 Ar px - - Vector 4 Occ=2.000000D+00 E=-8.759453D+00 - MO Center= 1.5D-17, -9.1D-18, 3.0D-17, r^2= 5.0D-02 + 7 0.794003 1 Ar pz 6 -0.600219 1 Ar py + + Vector 4 Occ=1.000000D+00 E=-8.759453D+00 + MO Center= -1.5D-18, -4.8D-19, 1.6D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.900144 1 Ar px 7 0.388341 1 Ar pz - 6 -0.176140 1 Ar py - - Vector 5 Occ=2.000000D+00 E=-8.759453D+00 - MO Center= -2.7D-17, -2.0D-17, -5.7D-18, r^2= 5.0D-02 + 5 0.934562 1 Ar px 6 -0.294507 1 Ar py + 7 -0.178755 1 Ar pz + + Vector 5 Occ=1.000000D+00 E=-8.759453D+00 + MO Center= 1.8D-17, -1.3D-17, 1.1D-16, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.978166 1 Ar py - - Vector 6 Occ=2.000000D+00 E=-1.024549D+00 - MO Center= -1.6D-16, 4.0D-17, 3.4D-17, r^2= 6.5D-01 + 6 0.738306 1 Ar py 7 0.574194 1 Ar pz + 5 0.342488 1 Ar px + + Vector 6 Occ=1.000000D+00 E=-1.024549D+00 + MO Center= 6.0D-17, 1.2D-16, 1.9D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.634842 1 Ar s 4 0.449721 1 Ar s 2 0.394384 1 Ar s - - Vector 7 Occ=2.000000D+00 E=-4.626576D-01 - MO Center= 1.8D-16, -1.0D-16, 1.6D-17, r^2= 9.3D-01 + + Vector 7 Occ=1.000000D+00 E=-4.626576D-01 + MO Center= -1.3D-16, -3.7D-17, 1.9D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.737705 1 Ar px 11 0.300937 1 Ar px - 5 -0.287948 1 Ar px 10 -0.285105 1 Ar pz - 9 0.200781 1 Ar py - - Vector 8 Occ=2.000000D+00 E=-4.626576D-01 - MO Center= -7.8D-18, 5.2D-17, -1.2D-16, r^2= 9.3D-01 + 10 0.722359 1 Ar pz 8 0.367779 1 Ar px + 13 0.294677 1 Ar pz 7 -0.281958 1 Ar pz + 11 0.150030 1 Ar px + + Vector 8 Occ=1.000000D+00 E=-4.626576D-01 + MO Center= -1.0D-17, 5.8D-18, -5.7D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.769292 1 Ar py 12 0.313822 1 Ar py - 6 -0.300277 1 Ar py 8 -0.250428 1 Ar px - - Vector 9 Occ=2.000000D+00 E=-4.626576D-01 - MO Center= 1.8D-19, 1.6D-17, -2.9D-18, r^2= 9.3D-01 + 9 0.763596 1 Ar py 12 0.311499 1 Ar py + 6 -0.298054 1 Ar py 8 0.204039 1 Ar px + 10 -0.202718 1 Ar pz + + Vector 9 Occ=1.000000D+00 E=-4.626576D-01 + MO Center= -1.7D-18, -4.4D-17, -1.2D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.757125 1 Ar pz 13 0.308859 1 Ar pz - 7 -0.295528 1 Ar pz 8 0.242659 1 Ar px - 9 0.183530 1 Ar py - + 8 0.699223 1 Ar px 10 -0.320793 1 Ar pz + 11 0.285238 1 Ar px 5 -0.272927 1 Ar px + 9 -0.272001 1 Ar py + Vector 10 Occ=0.000000D+00 E= 4.595409D-01 - MO Center= 2.0D-17, -1.3D-15, 4.1D-16, r^2= 2.5D+00 + MO Center= -3.0D-16, -1.1D-15, -1.8D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.155985 1 Ar py 9 -1.013371 1 Ar py - 13 -0.360586 1 Ar pz 10 0.316101 1 Ar pz - 6 0.283601 1 Ar py - + 12 1.179227 1 Ar py 9 -1.033746 1 Ar py + 6 0.289303 1 Ar py 11 0.263723 1 Ar px + 8 -0.231188 1 Ar px + Vector 11 Occ=0.000000D+00 E= 4.595409D-01 - MO Center= -3.5D-16, 2.6D-16, 1.1D-15, r^2= 2.5D+00 + MO Center= 1.7D-17, -5.1D-17, 1.3D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.063221 1 Ar pz 10 -0.932051 1 Ar pz - 11 -0.464290 1 Ar px 8 0.407010 1 Ar px - 12 0.349805 1 Ar py 9 -0.306649 1 Ar py - 7 0.260843 1 Ar pz - + 11 1.182628 1 Ar px 8 -1.036727 1 Ar px + 5 0.290137 1 Ar px 12 -0.261791 1 Ar py + 9 0.229494 1 Ar py + Vector 12 Occ=0.000000D+00 E= 4.595409D-01 - MO Center= 2.6D-15, 1.4D-16, 1.2D-15, r^2= 2.5D+00 + MO Center= -8.6D-17, 1.1D-16, -1.6D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.118373 1 Ar px 8 -0.980399 1 Ar px - 13 0.455967 1 Ar pz 10 -0.399714 1 Ar pz - 5 0.274374 1 Ar px - + 13 1.207850 1 Ar pz 10 -1.058838 1 Ar pz + 7 0.296325 1 Ar pz + Vector 13 Occ=0.000000D+00 E= 5.650238D-01 - MO Center= -1.9D-15, 8.1D-16, -2.5D-15, r^2= 1.7D+00 + MO Center= 2.2D-16, 9.4D-16, 1.7D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.962986 1 Ar s 3 -1.307319 1 Ar s 14 -0.269284 1 Ar dxx 17 -0.269284 1 Ar dyy 19 -0.269284 1 Ar dzz - + Vector 14 Occ=0.000000D+00 E= 9.493563D-01 - MO Center= -4.9D-17, 1.8D-16, -2.5D-17, r^2= 5.8D-01 + MO Center= 6.6D-18, 6.0D-17, -8.9D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.676340 1 Ar dxy 16 -0.401206 1 Ar dxz - + 19 0.960001 1 Ar dzz 17 -0.703989 1 Ar dyy + 14 -0.256012 1 Ar dxx 18 -0.173546 1 Ar dyz + Vector 15 Occ=0.000000D+00 E= 9.493563D-01 - MO Center= -1.8D-16, -3.5D-17, 3.2D-17, r^2= 5.8D-01 + MO Center= -8.8D-17, -1.6D-16, 6.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.653537 1 Ar dxz 15 0.383202 1 Ar dxy - 18 0.333967 1 Ar dyz - + 14 0.965534 1 Ar dxx 17 -0.707403 1 Ar dyy + 19 -0.258130 1 Ar dzz + Vector 16 Occ=0.000000D+00 E= 9.493563D-01 - MO Center= -1.6D-16, 1.1D-16, -5.6D-17, r^2= 5.8D-01 + MO Center= 1.2D-16, -1.5D-16, 1.3D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.420717 1 Ar dyz 14 -0.501224 1 Ar dxx - 17 0.430747 1 Ar dyy 16 -0.276114 1 Ar dxz - + 16 1.183432 1 Ar dxz 18 -1.171538 1 Ar dyz + 15 0.458356 1 Ar dxy + Vector 17 Occ=0.000000D+00 E= 9.493563D-01 - MO Center= 2.6D-16, -9.2D-17, 8.9D-17, r^2= 5.8D-01 + MO Center= 2.6D-16, 2.0D-16, -1.3D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.878087 1 Ar dyz 14 0.856222 1 Ar dxx - 19 -0.450136 1 Ar dzz 17 -0.406086 1 Ar dyy - + 15 1.416506 1 Ar dxy 16 -0.921892 1 Ar dxz + 18 -0.366307 1 Ar dyz + Vector 18 Occ=0.000000D+00 E= 9.493563D-01 - MO Center= 1.5D-17, -4.2D-18, -3.4D-16, r^2= 5.8D-01 + MO Center= -3.5D-17, 6.7D-17, -9.3D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.885392 1 Ar dzz 17 0.805861 1 Ar dyy - 18 -0.313948 1 Ar dyz - + 18 1.209167 1 Ar dyz 15 0.882670 1 Ar dxy + 16 0.865595 1 Ar dxz + Vector 19 Occ=0.000000D+00 E= 4.303186D+00 - MO Center= 4.0D-18, -9.1D-18, 8.2D-18, r^2= 6.4D-01 + MO Center= 5.1D-17, 1.9D-17, 3.6D-17, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.837956 1 Ar s 14 -2.023200 1 Ar dxx 17 -2.023200 1 Ar dyy 19 -2.023200 1 Ar dzz 4 0.904257 1 Ar s 2 0.677826 1 Ar s 1 -0.197149 1 Ar s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.153244D+02 + MO Center= -2.1D-18, 2.3D-18, 9.5D-19, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996359 1 Ar s + + Vector 2 Occ=1.000000D+00 E=-1.125599D+01 + MO Center= -4.8D-17, 6.3D-17, -9.3D-17, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.048396 1 Ar s 1 -0.311984 1 Ar s + + Vector 3 Occ=1.000000D+00 E=-8.759453D+00 + MO Center= -5.0D-17, -4.0D-17, 1.8D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.722328 1 Ar py 5 0.673125 1 Ar px + + Vector 4 Occ=1.000000D+00 E=-8.759453D+00 + MO Center= -9.1D-18, 1.6D-17, 5.0D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.972156 1 Ar pz 5 -0.215464 1 Ar px + + Vector 5 Occ=1.000000D+00 E=-8.759453D+00 + MO Center= 8.7D-17, -1.1D-16, 5.5D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.701834 1 Ar px 6 -0.685387 1 Ar py + 7 0.172530 1 Ar pz + + Vector 6 Occ=1.000000D+00 E=-1.024549D+00 + MO Center= 5.4D-17, 8.4D-17, 4.4D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.634842 1 Ar s 4 0.449721 1 Ar s + 2 0.394384 1 Ar s + + Vector 7 Occ=1.000000D+00 E=-4.626576D-01 + MO Center= 2.2D-17, -1.6D-16, -1.0D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.584748 1 Ar pz 9 0.457290 1 Ar py + 8 0.338764 1 Ar px 13 0.238540 1 Ar pz + 7 -0.228244 1 Ar pz 12 0.186545 1 Ar py + 6 -0.178494 1 Ar py + + Vector 8 Occ=1.000000D+00 E=-4.626576D-01 + MO Center= -1.1D-16, -3.9D-17, 5.7D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.568160 1 Ar pz 9 -0.497000 1 Ar py + 8 -0.309824 1 Ar px 13 0.231773 1 Ar pz + 7 -0.221770 1 Ar pz 12 -0.202744 1 Ar py + 6 0.193994 1 Ar py + + Vector 9 Occ=1.000000D+00 E=-4.626576D-01 + MO Center= 6.9D-17, 1.8D-17, -1.2D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.674577 1 Ar px 9 -0.457911 1 Ar py + 11 0.275184 1 Ar px 5 -0.263307 1 Ar px + 12 -0.186799 1 Ar py 6 0.178736 1 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.595409D-01 + MO Center= -2.1D-16, -8.1D-17, -1.6D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.830219 1 Ar px 8 -0.727795 1 Ar px + 12 0.659106 1 Ar py 13 0.587096 1 Ar pz + 9 -0.577792 1 Ar py 10 -0.514666 1 Ar pz + 5 0.203680 1 Ar px 6 0.161700 1 Ar py + + Vector 11 Occ=0.000000D+00 E= 4.595409D-01 + MO Center= 5.0D-16, -8.8D-16, 4.3D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.016633 1 Ar py 9 -0.891211 1 Ar py + 11 -0.524210 1 Ar px 8 0.459538 1 Ar px + 13 -0.400035 1 Ar pz 10 0.350683 1 Ar pz + 6 0.249413 1 Ar py + + Vector 12 Occ=0.000000D+00 E= 4.595409D-01 + MO Center= -1.2D-16, 3.7D-17, 1.9D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.981660 1 Ar pz 10 -0.860553 1 Ar pz + 11 -0.710145 1 Ar px 8 0.622535 1 Ar px + 7 0.240833 1 Ar pz 5 -0.174222 1 Ar px + + Vector 13 Occ=0.000000D+00 E= 5.650238D-01 + MO Center= -7.2D-19, 9.1D-16, -4.4D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.962986 1 Ar s 3 -1.307319 1 Ar s + 14 -0.269284 1 Ar dxx 17 -0.269284 1 Ar dyy + 19 -0.269284 1 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.493563D-01 + MO Center= -8.7D-17, -8.9D-18, -4.7D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.973088 1 Ar dxx 19 -0.607641 1 Ar dzz + 17 -0.365447 1 Ar dyy 15 -0.277709 1 Ar dxy + + Vector 15 Occ=0.000000D+00 E= 9.493563D-01 + MO Center= 1.4D-18, -1.8D-16, 2.7D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.920105 1 Ar dyy 19 -0.790498 1 Ar dzz + + Vector 16 Occ=0.000000D+00 E= 9.493563D-01 + MO Center= -1.7D-17, 9.6D-17, 5.9D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.403234 1 Ar dxy 16 0.951049 1 Ar dxz + 14 0.181514 1 Ar dxx + + Vector 17 Occ=0.000000D+00 E= 9.493563D-01 + MO Center= 2.2D-17, -1.4D-16, -4.7D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.696135 1 Ar dyz 16 -0.328709 1 Ar dxz + + Vector 18 Occ=0.000000D+00 E= 9.493563D-01 + MO Center= 1.0D-16, 2.2D-17, -2.4D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.402577 1 Ar dxz 15 -0.969090 1 Ar dxy + 18 0.301756 1 Ar dyz + + Vector 19 Occ=0.000000D+00 E= 4.303186D+00 + MO Center= 2.6D-17, 5.4D-17, 3.9D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.837956 1 Ar s 14 -2.023200 1 Ar dxx + 17 -2.023200 1 Ar dyy 19 -2.023200 1 Ar dzz + 4 0.904257 1 Ar s 2 0.677826 1 Ar s + 1 -0.197149 1 Ar s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 1.1s wall: 1.1s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 8 9 10 + overlap 1.000 1.000 0.772 0.834 0.846 1.000 0.886 0.838 0.911 0.715 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 12 13 15 14 17 18 16 19 + overlap 0.599 0.799 1.000 0.911 0.902 0.781 0.926 0.738 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.24E-4 2.27E-4 4.53E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.37E-2 2.50E-2 2.54E-2 2.54E-2 2.54E-2 2.54E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.17 0.17 0.17 0.17 0.17 0.17 3.42E-2 0.0 0.0 0.0 +dft:xcrho 30 47 65 2.40E-2 2.75E-2 2.90E-2 2.69E-2 2.83E-2 2.96E-2 4.56E-4 0.0 0.0 0.0 +dft:tabcd 30 47 65 3.80E-2 3.95E-2 4.20E-2 3.71E-2 3.91E-2 4.11E-2 6.32E-4 0.0 0.0 0.0 +dft:ebf 30 47 65 1.50E-2 1.62E-2 1.80E-2 1.70E-2 1.77E-2 1.84E-2 2.84E-4 0.0 0.0 0.0 +dft:excf 30 47 65 3.00E-2 3.32E-2 3.70E-2 3.36E-2 3.47E-2 3.61E-2 5.56E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.06E-4 7.07E-4 7.09E-4 6.45E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.84E-5 4.17E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.49E-4 1.00E-3 9.71E-4 9.73E-4 9.74E-4 9.74E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 3.00E-3 4.00E-3 3.37E-3 3.38E-3 3.38E-3 6.75E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.17 0.17 0.17 0.17 0.17 0.17 3.43E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 2.00E-3 3.00E-3 2.14E-3 2.21E-3 2.26E-3 2.97E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 7.75E-3 1.00E-2 9.77E-3 9.86E-3 1.01E-2 1.01E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.20 0.21 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 +dft:total 1 1 1 0.21 0.22 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -35280,11 +62514,12 @@ set dft:direct F ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1.34e+04 1.34e+04 1.06e+05 6.50e+04 3.28e+04 0 0 2.92e+04 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 1.50e+08 3.60e+07 9.46e+07 0.00e+00 0.00e+00 2.34e+05 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 112632 bytes +calls: 1.95e+04 1.95e+04 9.67e+04 4.76e+04 2.12e+04 0 0 8473 +number of processes/call 1.08e+00 1.11e+00 1.27e+00 0.00e+00 0.00e+00 +bytes total: 1.34e+08 4.48e+07 6.11e+07 0.00e+00 0.00e+00 6.78e+04 +bytes remote: 5.57e+06 3.32e+06 4.03e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 181944 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -35293,25 +62528,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 23 49 + maximum number of blocks 23 54 current total bytes 0 0 - maximum total bytes 3033696 22510152 - maximum total K-bytes 3034 22511 - maximum total M-bytes 4 23 - - - NWChem Input Module - ------------------- - - - - - + maximum total bytes 1657328 22510616 + maximum total K-bytes 1658 22511 + maximum total M-bytes 2 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong @@ -35319,23 +62547,25 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- + + AUTHORS + ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, - J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, + S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. Wong, Z. Zhang. + A. T. Wong, Z. Zhang. - Total times cpu: 167.2s wall: 168.0s + Total times cpu: 24.5s wall: 27.7s diff --git a/QA/tests/nwxc_nwdft_1he/nwxc_nwdft_1he.out b/QA/tests/nwxc_nwdft_1he/nwxc_nwdft_1he.out index 20c4b63e11..8149ce12b7 100644 --- a/QA/tests/nwxc_nwdft_1he/nwxc_nwdft_1he.out +++ b/QA/tests/nwxc_nwdft_1he/nwxc_nwdft_1he.out @@ -1,6 +1,6 @@ -All connections between all procs tested: SUCCESS argument 1 = nwxc_nwdft_1he.nw - +All connections between all procs tested: SUCCESS + ============================== echo of input deck ============================== @@ -39,6 +39,12 @@ task dft energy # GGA exchange +dft + vectors input atomic + xc becke86b +end +task dft energy + dft vectors input atomic xc becke88 @@ -120,30 +126,30 @@ task dft energy dft direct vectors input atomic - xc xbnl07 -# cam 0.5 cam_alpha 0.0 cam_beta 1.0 + xc xbnl07 hfexch 1.00 + cam 0.5 cam_alpha 0.0 cam_beta 1.0 end task dft energy dft direct vectors input atomic - xc xcamb88 -# cam 0.33 cam_alpha 0.19 cam_beta 0.46 + xc xcamb88 hfexch 1.00 + cam 0.33 cam_alpha 0.19 cam_beta 0.46 end task dft energy dft direct vectors input atomic - xc xcamlsd -# cam 0.3 cam_alpha 0.5 cam_beta 0.5 + xc xcamlsd hfexch 1.00 + cam 0.3 cam_alpha 0.5 cam_beta 0.5 end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F -#unset int:cando_txs +unset int:cando_txs dft vectors input atomic @@ -183,13 +189,13 @@ task dft energy dft vectors input atomic - xc xrevpbe + xc revpbe end task dft energy dft vectors input atomic - xc xrpbe + xc rpbe end task dft energy @@ -262,7 +268,8 @@ task dft energy dft direct vectors input atomic - xc xm11 + xc xm11 hfexch + cam 0.25 cam_alpha 0.428 cam_beta 0.572 end task dft energy @@ -270,13 +277,13 @@ dft direct vectors input atomic xc xwpbe 1.00 hfexch 1.00 -# cam 0.3 cam_alpha 0.00 cam_beta 1.00 + cam 0.3 cam_alpha 0.00 cam_beta 1.00 end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F -#unset int:cando_txs +unset int:cando_txs # meta-GGA exchange @@ -407,6 +414,7 @@ end task dft energy dft + odft vectors input atomic xc hfexch optc end @@ -672,13 +680,13 @@ task dft energy dft vectors input atomic - xc revpbe + xc revpbe cpbe96 end task dft energy dft vectors input atomic - xc rpbe + xc rpbe cpbe96 end task dft energy @@ -750,13 +758,13 @@ task dft energy dft vectors input atomic - xc pkzb99 + xc xpkzb99 cpkzb99 end task dft energy dft vectors input atomic - xc tpss03 + xc xtpss03 ctpss03 end task dft energy @@ -839,9 +847,9 @@ dft end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F -#unset int:cando_txs +unset int:cando_txs dft vectors input atomic @@ -900,34 +908,34 @@ dft end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F -#unset int:cando_txs +unset int:cando_txs ================================================================================ - - + + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + Copyright (c) 1994-2013 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -944,19 +952,19 @@ set dft:direct F --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-trunk/QA/../bin/LINUX64/nwchem - date = Thu Mar 13 19:09:06 2014 + program = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../bin/LINUX64/nwchem + date = Thu May 14 18:46:08 2015 - compiled = Thu_Mar_13_19:02:23_2014 - source = /home/d3y133/nwchem-dev/nwchem-trunk + compiled = Thu_May_14_18:45:55_2015 + source = /home/d3y133/nwchem-dev/nwchem-trunk-multivar nwchem branch = Development nwchem revision = 23985 ga revision = 10292 input = nwxc_nwdft_1he.nw prefix = nwxc_dat. - data base = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.db + data base = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -974,37 +982,37 @@ set dft:direct F Directory information --------------------- - - 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir - - - - + + 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 He 2.0000 0.00000000 0.00000000 0.00000000 - + Atomic Mass ----------- - + He 4.002600 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -1013,16 +1021,17 @@ set dft:direct F X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 1 geometry He 0.00000000 0.00000000 0.00000000 - + library name resolved from: environment - library file name is: + library file name is: < + /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../src/basis/libraries/> Basis "ao basis" -> "" (cartesian) ----- @@ -1033,13 +1042,13 @@ set dft:direct F 1 S 2.21388030E+02 0.002749 1 S 3.32619660E+01 0.020866 1 S 7.56165490E+00 0.097059 - + 2 S 2.08559900E+00 0.280729 - + 3 S 6.14339200E-01 0.474222 - + 4 S 1.82921200E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -1049,13 +1058,86 @@ set dft:direct F He user specified 4 4 4s - + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1073,12 +1155,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1090,7 +1171,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1105,7 +1186,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1114,17 +1195,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Slater Exchange (JC Slater, Phys.Rev. 81, 385 (1951) doi:10.1103/PhysRev.81.385) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -1133,40 +1209,47 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 - + Time after variat. SCF: 0.0 Time prior to 1st pass: 0.0 #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864892 + Heap Space remaining (MW): 12.94 12938626 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.7194896921 -2.72D+00 3.88D-02 2.26D-02 0.1 - d= 0,ls=0.0,diis 2 -2.7224728688 -2.98D-03 8.35D-03 5.07D-03 0.1 - d= 0,ls=0.0,diis 3 -2.7230106074 -5.38D-04 3.02D-04 5.93D-06 0.1 - d= 0,ls=0.0,diis 4 -2.7230112363 -6.29D-07 4.35D-06 2.01D-09 0.1 + d= 0,ls=0.0,diis 1 -2.7194896920 -2.72D+00 3.88D-02 2.26D-02 0.0 + d= 0,ls=0.0,diis 2 -2.7224728686 -2.98D-03 8.35D-03 5.07D-03 0.0 + d= 0,ls=0.0,diis 3 -2.7230106074 -5.38D-04 3.02D-04 5.93D-06 0.0 + d= 0,ls=0.0,diis 4 -2.7230112362 -6.29D-07 4.35D-06 2.01D-09 0.0 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.723011236269 - One electron energy = -3.845231846132 - Coulomb energy = 1.975508976113 - Exchange-Corr. energy = -0.853288366250 + Total DFT energy = -2.723011236246 + One electron energy = -3.845231846107 + Coulomb energy = 1.975508976091 + Exchange-Corr. energy = -0.853288366231 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999927473 @@ -1174,55 +1257,128 @@ set dft:direct F Total iterative time = 0.0s - + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-5.159580D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.464964 1 He s 4 0.319343 1 He s 2 0.278742 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.089146D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.494587 1 He s 3 -1.136627 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.945903D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.209884 1 He s 2 -1.608878 1 He s 4 -0.910120 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.688976D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.950086 1 He s 1 -1.565401 1 He s 3 -1.178073 1 He s 4 0.384529 1 He s + + + Parallel integral file used 4 records with 0 large values - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F T T F 0.000000 1.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1240,12 +1396,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1986 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -1257,7 +1412,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1272,7 +1427,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1281,17 +1436,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Becke88 Exchange (AD Becke, Phys.Rev.A 38, 3098 (1988) doi:10.1103/PhysRevA.38.3098) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -1300,97 +1450,177 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 - + Time after variat. SCF: 0.1 Time prior to 1st pass: 0.1 #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864892 + Heap Space remaining (MW): 12.94 12938672 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8608658822 -2.86D+00 2.54D-02 4.70D-02 0.1 - d= 0,ls=0.0,diis 2 -2.8627015547 -1.84D-03 3.00D-03 3.30D-04 0.1 - d= 0,ls=0.0,diis 3 -2.8627276908 -2.61D-05 9.55D-04 7.85D-05 0.1 - d= 0,ls=0.0,diis 4 -2.8627356804 -7.99D-06 3.23D-06 7.89D-10 0.2 - d= 0,ls=0.0,diis 5 -2.8627356805 -8.84D-11 4.31D-09 1.11D-15 0.2 + d= 0,ls=0.0,diis 1 -2.8589338206 -2.86D+00 2.96D-02 5.29D-02 0.1 + d= 0,ls=0.0,diis 2 -2.8611948333 -2.26D-03 4.04D-03 4.83D-04 0.1 + d= 0,ls=0.0,diis 3 -2.8612353014 -4.05D-05 1.27D-03 1.30D-04 0.1 + d= 0,ls=0.0,diis 4 -2.8612489376 -1.36D-05 1.04D-05 6.34D-09 0.1 + d= 0,ls=0.0,diis 5 -2.8612489384 -7.73D-10 1.11D-08 1.66D-15 0.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.862735680537 - One electron energy = -3.871772526545 - Coulomb energy = 2.025398040141 - Exchange-Corr. energy = -1.016361194132 + Total DFT energy = -2.861248938391 + One electron energy = -3.869687620647 + Coulomb energy = 2.022147873857 + Exchange-Corr. energy = -1.013709191601 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 1.999999935811 - - Total iterative time = 0.1s + Numeric. integr. density = 1.999999933639 + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.533134D-01 + + Vector 1 Occ=2.000000D+00 E=-5.551270D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.468273 1 He s 4 0.300458 1 He s - 2 0.289080 1 He s - - Vector 2 Occ=0.000000D+00 E= 3.866221D-01 + 3 0.462721 1 He s 4 0.305490 1 He s + 2 0.290573 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.757273D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.494867 1 He s 3 -1.116725 1 He s - - Vector 3 Occ=0.000000D+00 E= 2.901371D+00 + 4 1.494881 1 He s 3 -1.119968 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.898165D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.216107 1 He s 2 -1.597949 1 He s - 4 -0.915263 1 He s - - Vector 4 Occ=0.000000D+00 E= 1.671719D+01 + 3 2.215542 1 He s 2 -1.597236 1 He s + 4 -0.913587 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.670844D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.957483 1 He s 1 -1.564629 1 He s - 3 -1.184091 1 He s 4 0.386446 1 He s - - - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.1s wall: 0.1s + 2 1.957878 1 He s 1 -1.564574 1 He s + 3 -1.184268 1 He s 4 0.386411 1 He s + + + Parallel integral file used 4 records with 0 large values + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 1.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1408,12 +1638,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1988 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -1425,7 +1654,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1440,7 +1669,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1449,18 +1678,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.19430000 Hartree-Fock Exchange - 1.00000000 B97 Exchange (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -1469,41 +1692,291 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.94 12938626 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.8608658680 -2.86D+00 2.54D-02 4.70D-02 0.1 + d= 0,ls=0.0,diis 2 -2.8627015365 -1.84D-03 3.00D-03 3.30D-04 0.1 + d= 0,ls=0.0,diis 3 -2.8627276906 -2.62D-05 9.55D-04 7.85D-05 0.1 + d= 0,ls=0.0,diis 4 -2.8627356804 -7.99D-06 3.24D-06 7.89D-10 0.1 + d= 0,ls=0.0,diis 5 -2.8627356805 -8.86D-11 4.50D-09 1.09D-15 0.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2.862735680514 + One electron energy = -3.871772526308 + Coulomb energy = 2.025398039726 + Exchange-Corr. energy = -1.016361193932 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999935811 + + Total iterative time = 0.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-5.533134D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.468273 1 He s 4 0.300458 1 He s + 2 0.289080 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.866221D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.494867 1 He s 3 -1.116725 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.901371D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.216107 1 He s 2 -1.597949 1 He s + 4 -0.915263 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.671719D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.957483 1 He s 1 -1.564629 1 He s + 3 -1.184091 1 He s 4 0.386446 1 He s + + + Parallel integral file used 4 records with 0 large values + + + Task times cpu: 0.0s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.194300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F T T F 0.000000 1.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + Time after variat. SCF: 0.2 Time prior to 1st pass: 0.2 #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864892 + Heap Space remaining (MW): 12.94 12938672 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8546039778 -2.85D+00 2.17D-02 2.21D-02 0.2 - d= 0,ls=0.0,diis 2 -2.8558135459 -1.21D-03 1.54D-03 1.95D-04 0.2 - d= 0,ls=0.0,diis 3 -2.8558263441 -1.28D-05 4.87D-04 2.04D-05 0.3 - d= 0,ls=0.0,diis 4 -2.8558283649 -2.02D-06 9.01D-07 1.22D-10 0.3 - d= 0,ls=0.0,diis 5 -2.8558283649 -1.09D-11 5.66D-09 4.68D-15 0.3 + d= 0,ls=0.0,diis 1 -2.8546032854 -2.85D+00 2.17D-02 2.21D-02 0.2 + d= 0,ls=0.0,diis 2 -2.8558135680 -1.21D-03 1.54D-03 1.95D-04 0.2 + d= 0,ls=0.0,diis 3 -2.8558263472 -1.28D-05 4.86D-04 2.03D-05 0.2 + d= 0,ls=0.0,diis 4 -2.8558283647 -2.02D-06 9.25D-07 1.27D-10 0.2 + d= 0,ls=0.0,diis 5 -2.8558283647 -1.14D-11 6.02D-09 4.70D-15 0.2 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.855828364923 - One electron energy = -3.874244315834 - Coulomb energy = 2.028927195472 - Exchange-Corr. energy = -1.010511244560 + Total DFT energy = -2.855828364732 + One electron energy = -3.874244316647 + Coulomb energy = 2.028927196925 + Exchange-Corr. energy = -1.010511245010 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999937818 @@ -1511,55 +1984,128 @@ set dft:direct F Total iterative time = 0.1s - + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-6.172327D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.472022 1 He s 4 0.295734 1 He s 2 0.290603 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.101579D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.505356 1 He s 3 -1.138635 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.992554D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.207520 1 He s 2 -1.605774 1 He s 4 -0.900643 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.694334D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.951437 1 He s 1 -1.565145 1 He s 3 -1.177760 1 He s 4 0.383713 1 He s + - - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values Task times cpu: 0.1s wall: 0.1s - - + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F T T F 0.000000 1.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1577,12 +2123,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -1594,7 +2140,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1609,7 +2155,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1618,18 +2164,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-1 Exchange (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -1638,41 +2178,48 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 - - Time after variat. SCF: 0.3 - Time prior to 1st pass: 0.3 + + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864892 + Heap Space remaining (MW): 12.94 12938672 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8595656652 -2.86D+00 2.15D-02 2.43D-02 0.4 - d= 0,ls=0.0,diis 2 -2.8608086171 -1.24D-03 1.25D-03 1.61D-04 0.4 - d= 0,ls=0.0,diis 3 -2.8608183713 -9.75D-06 4.06D-04 1.47D-05 0.4 - d= 0,ls=0.0,diis 4 -2.8608198096 -1.44D-06 1.08D-06 1.81D-10 0.4 - d= 0,ls=0.0,diis 5 -2.8608198097 -1.60D-11 6.18D-09 4.39D-15 0.5 + d= 0,ls=0.0,diis 1 -2.8595649863 -2.86D+00 2.15D-02 2.43D-02 0.3 + d= 0,ls=0.0,diis 2 -2.8608086342 -1.24D-03 1.25D-03 1.61D-04 0.3 + d= 0,ls=0.0,diis 3 -2.8608183738 -9.74D-06 4.06D-04 1.47D-05 0.3 + d= 0,ls=0.0,diis 4 -2.8608198094 -1.44D-06 1.11D-06 1.88D-10 0.3 + d= 0,ls=0.0,diis 5 -2.8608198095 -1.67D-11 6.60D-09 4.42D-15 0.3 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.860819809653 - One electron energy = -3.874946399545 - Coulomb energy = 2.030394652894 - Exchange-Corr. energy = -1.016268063002 + Total DFT energy = -2.860819809466 + One electron energy = -3.874946400375 + Coulomb energy = 2.030394654379 + Exchange-Corr. energy = -1.016268063470 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999937951 @@ -1680,55 +2227,128 @@ set dft:direct F Total iterative time = 0.1s - + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-6.242360D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.471827 1 He s 4 0.295416 1 He s 2 0.290944 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.106096D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.505690 1 He s 3 -1.139002 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.997233D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.207407 1 He s 2 -1.605593 1 He s 4 -0.900209 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.694841D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.951554 1 He s 1 -1.565118 1 He s 3 -1.177695 1 He s 4 0.383665 1 He s + - - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values Task times cpu: 0.1s wall: 0.1s - - + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 1.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1746,12 +2366,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + mPW91 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -1763,7 +2382,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1778,7 +2397,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1787,17 +2406,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 MPW91 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem.A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -1806,97 +2420,177 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 - - Time after variat. SCF: 0.5 - Time prior to 1st pass: 0.5 + + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864892 + Heap Space remaining (MW): 12.94 12938626 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8577667668 -2.86D+00 2.80D-02 4.82D-02 0.5 - d= 0,ls=0.0,diis 2 -2.8597789825 -2.01D-03 4.22D-03 4.58D-04 0.5 - d= 0,ls=0.0,diis 3 -2.8598203653 -4.14D-05 1.26D-03 1.23D-04 0.5 - d= 0,ls=0.0,diis 4 -2.8598334251 -1.31D-05 1.29D-05 9.51D-09 0.5 - d= 0,ls=0.0,diis 5 -2.8598334262 -1.18D-09 1.22D-08 3.84D-15 0.6 + d= 0,ls=0.0,diis 1 -2.8577667668 -2.86D+00 2.80D-02 4.82D-02 0.3 + d= 0,ls=0.0,diis 2 -2.8597789825 -2.01D-03 4.22D-03 4.58D-04 0.3 + d= 0,ls=0.0,diis 3 -2.8598203652 -4.14D-05 1.26D-03 1.23D-04 0.3 + d= 0,ls=0.0,diis 4 -2.8598334251 -1.31D-05 1.29D-05 9.51D-09 0.4 + d= 0,ls=0.0,diis 5 -2.8598334262 -1.18D-09 1.22D-08 3.84D-15 0.4 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.859833426249 - One electron energy = -3.870625952803 - Coulomb energy = 2.023469898614 - Exchange-Corr. energy = -1.012677372061 + Total DFT energy = -2.859833426226 + One electron energy = -3.870625952798 + Coulomb energy = 2.023469898627 + Exchange-Corr. energy = -1.012677372056 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999934759 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-5.540431D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.465687 1 He s 4 0.302905 1 He s 2 0.289770 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.789839D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.496009 1 He s 3 -1.121124 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.898587D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.214527 1 He s 2 -1.597963 1 He s 4 -0.912677 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.671492D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.957465 1 He s 1 -1.564619 1 He s 3 -1.183909 1 He s 4 0.386235 1 He s + + + Parallel integral file used 4 records with 0 large values - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.051510 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F T F 0.000000 1.431690 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1914,12 +2608,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Slater Exchange Functional 1.052 local + OPTX Exchange Functional 1.432 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -1931,7 +2625,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1946,7 +2640,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1955,17 +2649,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -1974,97 +2663,177 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 - - Time after variat. SCF: 0.6 - Time prior to 1st pass: 0.6 + + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864892 + Heap Space remaining (MW): 12.94 12938626 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8615790272 -2.86D+00 2.75D-02 2.02D-02 0.6 - d= 0,ls=0.0,diis 2 -2.8630455456 -1.47D-03 3.81D-03 3.38D-04 0.6 - d= 0,ls=0.0,diis 3 -2.8630765638 -3.10D-05 1.22D-03 8.77D-05 0.6 - d= 0,ls=0.0,diis 4 -2.8630866627 -1.01D-05 5.78D-07 4.27D-11 0.6 - d= 0,ls=0.0,diis 5 -2.8630866627 -1.14D-12 2.74D-08 2.29D-14 0.7 + d= 0,ls=0.0,diis 1 -2.8615790271 -2.86D+00 2.75D-02 2.02D-02 0.4 + d= 0,ls=0.0,diis 2 -2.8630455454 -1.47D-03 3.81D-03 3.38D-04 0.4 + d= 0,ls=0.0,diis 3 -2.8630765638 -3.10D-05 1.22D-03 8.77D-05 0.4 + d= 0,ls=0.0,diis 4 -2.8630866626 -1.01D-05 5.78D-07 4.27D-11 0.4 + d= 0,ls=0.0,diis 5 -2.8630866626 -1.14D-12 2.74D-08 2.29D-14 0.4 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.863086662665 - One electron energy = -3.875124192715 - Coulomb energy = 2.031321877348 - Exchange-Corr. energy = -1.019284347297 + Total DFT energy = -2.863086662642 + One electron energy = -3.875124192698 + Coulomb energy = 2.031321877339 + Exchange-Corr. energy = -1.019284347282 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999936039 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-5.489128D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.464073 1 He s 4 0.299922 1 He s 2 0.296154 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.767006D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.501152 1 He s 3 -1.129463 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.915606D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.211826 1 He s 2 -1.601594 1 He s 4 -0.905645 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.679626D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.953797 1 He s 1 -1.565093 1 He s 3 -1.181665 1 He s 4 0.385160 1 He s + + + Parallel integral file used 4 records with 0 large values - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F T T F 0.000000 1.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2082,12 +2851,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Perdew 1991 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -2099,7 +2867,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2114,7 +2882,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2123,17 +2891,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PW91 Exchange (JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, C. Fiolhais, Phys.Rev. B 46, 6671 (1992) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -2142,97 +2905,177 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 - - Time after variat. SCF: 0.7 - Time prior to 1st pass: 0.7 + + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864892 + Heap Space remaining (MW): 12.94 12938672 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8522333032 -2.85D+00 3.14D-02 4.87D-02 0.7 - d= 0,ls=0.0,diis 2 -2.8544835156 -2.25D-03 5.75D-03 7.02D-04 0.7 - d= 0,ls=0.0,diis 3 -2.8545519061 -6.84D-05 1.69D-03 1.99D-04 0.7 - d= 0,ls=0.0,diis 4 -2.8545739392 -2.20D-05 1.94D-05 1.39D-08 0.8 - d= 0,ls=0.0,diis 5 -2.8545739412 -2.02D-09 1.07D-08 3.36D-15 0.8 + d= 0,ls=0.0,diis 1 -2.8522333032 -2.85D+00 3.14D-02 4.87D-02 0.4 + d= 0,ls=0.0,diis 2 -2.8544835155 -2.25D-03 5.75D-03 7.02D-04 0.4 + d= 0,ls=0.0,diis 3 -2.8545519061 -6.84D-05 1.69D-03 1.99D-04 0.4 + d= 0,ls=0.0,diis 4 -2.8545739391 -2.20D-05 1.94D-05 1.39D-08 0.4 + d= 0,ls=0.0,diis 5 -2.8545739412 -2.02D-09 1.07D-08 3.36D-15 0.4 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.854573941190 - One electron energy = -3.868657493392 - Coulomb energy = 2.020056515032 - Exchange-Corr. energy = -1.005972962830 + Total DFT energy = -2.854573941167 + One electron energy = -3.868657493387 + Coulomb energy = 2.020056515044 + Exchange-Corr. energy = -1.005972962825 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999933191 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-5.543039D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.462114 1 He s 4 0.306517 1 He s 2 0.290579 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.701534D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.497140 1 He s 3 -1.126399 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.896827D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.212730 1 He s 2 -1.598080 1 He s 4 -0.909714 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.671561D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.957347 1 He s 1 -1.564621 1 He s 3 -1.183663 1 He s 4 0.385992 1 He s + + + Parallel integral file used 4 records with 0 large values - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F T T F 0.000000 1.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2250,12 +3093,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PW6B95 GGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -2267,7 +3109,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2282,7 +3124,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2291,17 +3133,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PW6B95 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -2310,97 +3147,177 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 - - Time after variat. SCF: 0.8 - Time prior to 1st pass: 0.8 + + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864892 + Heap Space remaining (MW): 12.94 12938626 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8767057196 -2.88D+00 2.79D-02 6.03D-02 0.8 - d= 0,ls=0.0,diis 2 -2.8789400960 -2.23D-03 3.50D-03 2.36D-04 0.8 - d= 0,ls=0.0,diis 3 -2.8789644545 -2.44D-05 9.68D-04 6.93D-05 0.9 - d= 0,ls=0.0,diis 4 -2.8789719837 -7.53D-06 1.46D-05 8.37D-09 0.9 - d= 0,ls=0.0,diis 5 -2.8789719849 -1.19D-09 8.76D-09 2.73D-15 0.9 + d= 0,ls=0.0,diis 1 -2.8767057195 -2.88D+00 2.79D-02 6.03D-02 0.5 + d= 0,ls=0.0,diis 2 -2.8789400959 -2.23D-03 3.50D-03 2.36D-04 0.5 + d= 0,ls=0.0,diis 3 -2.8789644545 -2.44D-05 9.68D-04 6.93D-05 0.5 + d= 0,ls=0.0,diis 4 -2.8789719837 -7.53D-06 1.46D-05 8.37D-09 0.5 + d= 0,ls=0.0,diis 5 -2.8789719849 -1.19D-09 8.76D-09 2.73D-15 0.5 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.878971984884 - One electron energy = -3.873258854314 - Coulomb energy = 2.029142870819 - Exchange-Corr. energy = -1.034856001389 + Total DFT energy = -2.878971984861 + One electron energy = -3.873258854309 + Coulomb energy = 2.029142870832 + Exchange-Corr. energy = -1.034856001384 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999935182 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-5.617710D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.464525 1 He s 4 0.301923 1 He s 2 0.291387 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.699950D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.496279 1 He s 3 -1.120123 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.888676D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.214776 1 He s 2 -1.596128 1 He s 4 -0.912455 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.668298D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.958744 1 He s 1 -1.564472 1 He s 3 -1.184848 1 He s 4 0.386478 1 He s + + + Parallel integral file used 4 records with 0 large values - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F T T F 0.000000 1.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2418,12 +3335,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PWB6K GGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -2435,7 +3351,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2450,7 +3366,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2459,17 +3375,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PWB6K Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -2478,98 +3389,178 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 - - Time after variat. SCF: 0.9 - Time prior to 1st pass: 0.9 + + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864892 + Heap Space remaining (MW): 12.94 12938672 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8732760692 -2.87D+00 3.05D-02 6.14D-02 1.0 - d= 0,ls=0.0,diis 2 -2.8757155838 -2.44D-03 4.58D-03 3.62D-04 1.0 - d= 0,ls=0.0,diis 3 -2.8757542640 -3.87D-05 1.28D-03 1.12D-04 1.0 - d= 0,ls=0.0,diis 4 -2.8757668017 -1.25D-05 1.90D-05 9.32D-09 1.0 - d= 0,ls=0.0,diis 5 -2.8757668032 -1.55D-09 3.75D-09 2.21D-15 1.0 + d= 0,ls=0.0,diis 1 -2.8732760692 -2.87D+00 3.05D-02 6.14D-02 0.5 + d= 0,ls=0.0,diis 2 -2.8757155838 -2.44D-03 4.58D-03 3.62D-04 0.5 + d= 0,ls=0.0,diis 3 -2.8757542639 -3.87D-05 1.28D-03 1.12D-04 0.5 + d= 0,ls=0.0,diis 4 -2.8757668017 -1.25D-05 1.90D-05 9.32D-09 0.5 + d= 0,ls=0.0,diis 5 -2.8757668032 -1.55D-09 3.75D-09 2.21D-15 0.5 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.875766803244 - One electron energy = -3.871798131768 - Coulomb energy = 2.026657794145 - Exchange-Corr. energy = -1.030626465620 + Total DFT energy = -2.875766803221 + One electron energy = -3.871798131763 + Coulomb energy = 2.026657794158 + Exchange-Corr. energy = -1.030626465616 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999933935 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-5.624144D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.461570 1 He s 4 0.304808 1 He s 2 0.292117 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.626397D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.497080 1 He s 3 -1.124029 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.887000D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.213475 1 He s 2 -1.596091 1 He s 4 -0.910247 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.668181D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.958736 1 He s 1 -1.564466 1 He s 3 -1.184734 1 He s 4 0.386321 1 He s + + + Parallel integral file used 4 records with 0 large values - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F T F F 0.000000 1.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2588,19 +3579,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + LC-BNL 2007 Exchange Functional 1.000 local + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.50 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -2612,7 +3603,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2627,7 +3618,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2636,25 +3627,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 BNL Exchange (R Baer, D Neuhauser, E Livshits, Phys.Chem.Chem.Phys. 9, 2932 (2007) doi:10.1039/B617919C) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.50 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -2663,86 +3641,163 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 0.6 + Time prior to 1st pass: 0.6 - Time after variat. SCF: 1.0 - Time prior to 1st pass: 1.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996193 + Heap Space remaining (MW): 13.07 13069973 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.7963392600 -2.80D+00 2.76D-02 2.29D-02 1.1 - d= 0,ls=0.0,diis 2 -2.7998037143 -3.46D-03 3.23D-03 1.01D-03 1.1 - d= 0,ls=0.0,diis 3 -2.7998578760 -5.42D-05 7.43D-04 7.90D-06 1.1 - d= 0,ls=0.0,diis 4 -2.7998591725 -1.30D-06 5.43D-05 7.76D-08 1.2 - d= 0,ls=0.0,diis 5 -2.7998591790 -6.57D-09 1.77D-07 5.99D-13 1.2 + d= 0,ls=0.0,diis 1 -2.7963392594 -2.80D+00 2.76D-02 2.29D-02 0.6 + d= 0,ls=0.0,diis 2 -2.7998037137 -3.46D-03 3.23D-03 1.01D-03 0.6 + d= 0,ls=0.0,diis 3 -2.7998578760 -5.42D-05 7.43D-04 7.90D-06 0.6 + d= 0,ls=0.0,diis 4 -2.7998591725 -1.30D-06 5.43D-05 7.76D-08 0.6 + d= 0,ls=0.0,diis 5 -2.7998591790 -6.57D-09 1.77D-07 5.99D-13 0.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F Total DFT energy = -2.799859179035 - One electron energy = -3.845757643979 - Coulomb energy = 1.976372166604 - Exchange-Corr. energy = -0.930473701661 + One electron energy = -3.845757643981 + Coulomb energy = 1.976372166608 + Exchange-Corr. energy = -0.930473701663 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999927859 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-7.705504D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.465739 1 He s 4 0.318502 1 He s 2 0.278668 1 He s - + Vector 2 Occ=0.000000D+00 E= 5.267246D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.508916 1 He s 3 -1.171241 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.150934D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.193742 1 He s 2 -1.612850 1 He s 4 -0.887449 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.713552D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.947642 1 He s 1 -1.565474 1 He s 3 -1.174023 1 He s 4 0.382247 1 He s + - - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F T T F 0.000000 1.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2761,19 +3816,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + Range-Separation Parameters --------------------------- Alpha : 0.19 Beta : 0.46 Gamma : 0.33 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -2785,7 +3840,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2800,7 +3855,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2809,25 +3864,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-B88 Exchange (T Yanai, DP Tew, NC Handy, Chem.Phys.Lett. 393, 51 (2004) doi:10.1016/j.cplett.2004.06.011) - - Range-Separation Parameters - --------------------------- - Alpha : 0.19 - Beta : 0.46 - Gamma : 0.33 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -2836,86 +3878,163 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 0.6 + Time prior to 1st pass: 0.6 - Time after variat. SCF: 1.2 - Time prior to 1st pass: 1.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996193 + Heap Space remaining (MW): 13.07 13069973 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8426867453 -2.84D+00 2.05D-02 2.74D-02 1.2 - d= 0,ls=0.0,diis 2 -2.8441529443 -1.47D-03 1.73D-03 2.75D-04 1.2 - d= 0,ls=0.0,diis 3 -2.8441669079 -1.40D-05 2.08D-04 4.37D-06 1.3 - d= 0,ls=0.0,diis 4 -2.8441672854 -3.78D-07 2.10D-05 4.77D-08 1.3 - d= 0,ls=0.0,diis 5 -2.8441672884 -2.92D-09 4.49D-08 7.34D-14 1.3 + d= 0,ls=0.0,diis 1 -2.8426867403 -2.84D+00 2.05D-02 2.74D-02 0.6 + d= 0,ls=0.0,diis 2 -2.8441529379 -1.47D-03 1.73D-03 2.75D-04 0.6 + d= 0,ls=0.0,diis 3 -2.8441669079 -1.40D-05 2.08D-04 4.37D-06 0.6 + d= 0,ls=0.0,diis 4 -2.8441672854 -3.78D-07 2.10D-05 4.77D-08 0.6 + d= 0,ls=0.0,diis 5 -2.8441672884 -2.92D-09 4.46D-08 7.32D-14 0.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F Total DFT energy = -2.844167288362 - One electron energy = -3.869205568943 - Coulomb energy = 2.019383773843 - Exchange-Corr. energy = -0.994345493262 + One electron energy = -3.869205568736 + Coulomb energy = 2.019383773482 + Exchange-Corr. energy = -0.994345493107 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999936273 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-6.974761D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.472168 1 He s 4 0.299381 1 He s 2 0.286853 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.690441D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.505256 1 He s 3 -1.142653 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.060913D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.205690 1 He s 2 -1.606423 1 He s 4 -0.899662 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.700961D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.951483 1 He s 1 -1.565082 1 He s 3 -1.177238 1 He s 4 0.383580 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F T F F 0.000000 1.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2934,19 +4053,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + CAM-LSD Exchange Functional 1.000 local + Range-Separation Parameters --------------------------- Alpha : 0.50 Beta : 0.50 Gamma : 0.30 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -2958,7 +4077,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2973,7 +4092,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2982,25 +4101,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-LSD Exchange (T Yanai, DP Tew, NC Handy, Chem.Phys.Lett. 393, 51 (2004) doi:10.1016/j.cplett.2004.06.011) - - Range-Separation Parameters - --------------------------- - Alpha : 0.50 - Beta : 0.50 - Gamma : 0.30 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -3009,85 +4115,162 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 0.6 + Time prior to 1st pass: 0.6 - Time after variat. SCF: 1.3 - Time prior to 1st pass: 1.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996193 + Heap Space remaining (MW): 13.07 13069973 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8108221761 -2.81D+00 1.52D-02 6.71D-03 1.3 - d= 0,ls=0.0,diis 2 -2.8119081653 -1.09D-03 2.09D-03 1.92D-04 1.4 - d= 0,ls=0.0,diis 3 -2.8119218151 -1.36D-05 3.27D-04 1.65D-06 1.4 - d= 0,ls=0.0,diis 4 -2.8119220535 -2.38D-07 1.90D-05 7.04D-09 1.4 - d= 0,ls=0.0,diis 5 -2.8119220542 -7.19D-10 2.53D-08 1.50D-14 1.4 + d= 0,ls=0.0,diis 1 -2.8108221758 -2.81D+00 1.52D-02 6.71D-03 0.7 + d= 0,ls=0.0,diis 2 -2.8119081649 -1.09D-03 2.09D-03 1.92D-04 0.7 + d= 0,ls=0.0,diis 3 -2.8119218151 -1.37D-05 3.27D-04 1.65D-06 0.7 + d= 0,ls=0.0,diis 4 -2.8119220535 -2.38D-07 1.90D-05 7.04D-09 0.7 + d= 0,ls=0.0,diis 5 -2.8119220542 -7.19D-10 2.53D-08 1.50D-14 0.7 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F Total DFT energy = -2.811922054227 One electron energy = -3.864266801937 - Coulomb energy = 2.008642718013 + Coulomb energy = 2.008642718014 Exchange-Corr. energy = -0.956297970303 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999938184 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-7.993714D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.482641 1 He s 4 0.294871 1 He s 2 0.281674 1 He s - + Vector 2 Occ=0.000000D+00 E= 5.207168D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.516048 1 He s 3 -1.168900 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.207588D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.195220 1 He s 2 -1.620351 1 He s 4 -0.884583 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.738364D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.941149 1 He s 1 -1.565919 1 He s 3 -1.166745 1 He s 4 0.379621 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F T F 0.000000 1.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3105,12 +4288,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Filatov Thiel 1997 Method X Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -3122,7 +4305,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3137,7 +4320,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3146,17 +4329,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 FT97 B Exchange (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -3165,85 +4343,162 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 0.7 + Time prior to 1st pass: 0.7 - Time after variat. SCF: 1.4 - Time prior to 1st pass: 1.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8678856960 -2.87D+00 2.59D-02 4.07D-02 1.4 - d= 0,ls=0.0,diis 2 -2.8696492987 -1.76D-03 2.95D-03 2.69D-04 1.5 - d= 0,ls=0.0,diis 3 -2.8696707540 -2.15D-05 9.40D-04 6.72D-05 1.5 - d= 0,ls=0.0,diis 4 -2.8696778578 -7.10D-06 5.71D-06 2.40D-09 1.5 - d= 0,ls=0.0,diis 5 -2.8696778581 -2.76D-10 2.39D-09 1.37D-15 1.5 + d= 0,ls=0.0,diis 1 -2.8678856813 -2.87D+00 2.59D-02 4.07D-02 0.7 + d= 0,ls=0.0,diis 2 -2.8696492798 -1.76D-03 2.95D-03 2.69D-04 0.7 + d= 0,ls=0.0,diis 3 -2.8696707538 -2.15D-05 9.40D-04 6.72D-05 0.7 + d= 0,ls=0.0,diis 4 -2.8696778578 -7.10D-06 5.72D-06 2.40D-09 0.7 + d= 0,ls=0.0,diis 5 -2.8696778580 -2.76D-10 2.07D-09 1.33D-15 0.7 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.869677858064 - One electron energy = -3.873724989934 - Coulomb energy = 2.029146419518 - Exchange-Corr. energy = -1.025099287648 + Total DFT energy = -2.869677858041 + One electron energy = -3.873724989569 + Coulomb energy = 2.029146418893 + Exchange-Corr. energy = -1.025099287365 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999936015 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-5.488153D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.466616 1 He s 4 0.299979 1 He s 2 0.291689 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.856258D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.497154 1 He s 3 -1.120968 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.907329D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.214499 1 He s 2 -1.598311 1 He s 4 -0.911809 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.673281D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.956942 1 He s 1 -1.564703 1 He s 3 -1.183743 1 He s 4 0.386131 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F T T F 0.000000 1.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3261,12 +4516,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Gill 1996 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -3278,7 +4532,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3293,7 +4547,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3302,17 +4556,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 GILL Exchange (PMW Gill, Mol.Phys. 89, 433 (1996) doi:10.1080/002689796173813) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -3321,85 +4570,162 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 0.7 + Time prior to 1st pass: 0.7 - Time after variat. SCF: 1.5 - Time prior to 1st pass: 1.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8642374646 -2.86D+00 1.98D-02 3.94D-02 1.5 - d= 0,ls=0.0,diis 2 -2.8655794818 -1.34D-03 1.53D-03 1.82D-04 1.6 - d= 0,ls=0.0,diis 3 -2.8655911250 -1.16D-05 5.64D-04 3.02D-05 1.6 - d= 0,ls=0.0,diis 4 -2.8655940224 -2.90D-06 1.10D-05 1.82D-08 1.6 - d= 0,ls=0.0,diis 5 -2.8655940240 -1.61D-09 8.95D-09 6.26D-15 1.6 + d= 0,ls=0.0,diis 1 -2.8642367439 -2.86D+00 1.98D-02 3.94D-02 0.7 + d= 0,ls=0.0,diis 2 -2.8655786261 -1.34D-03 1.53D-03 1.82D-04 0.7 + d= 0,ls=0.0,diis 3 -2.8655911210 -1.25D-05 5.65D-04 3.02D-05 0.7 + d= 0,ls=0.0,diis 4 -2.8655940224 -2.90D-06 1.09D-05 1.84D-08 0.7 + d= 0,ls=0.0,diis 5 -2.8655940240 -1.60D-09 2.11D-08 1.13D-14 0.7 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.865594024028 - One electron energy = -3.874413573340 - Coulomb energy = 2.029633972099 - Exchange-Corr. energy = -1.020814422787 + Total DFT energy = -2.865594024005 + One electron energy = -3.874413552210 + Coulomb energy = 2.029633934645 + Exchange-Corr. energy = -1.020814406440 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999938591 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-5.520131D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.475456 1 He s 4 0.293894 1 He s 2 0.287208 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.028968D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.493569 1 He s 3 -1.109391 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.906587D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.218337 1 He s 2 -1.598819 1 He s 4 -0.919420 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.673109D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.956907 1 He s 1 -1.564716 1 He s 3 -1.183947 1 He s 4 0.386642 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3417,12 +4743,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PerdewBurkeErnzerhof Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -3434,7 +4759,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3449,7 +4774,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3458,17 +4783,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBE Exchange (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -3477,85 +4797,162 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 0.8 + Time prior to 1st pass: 0.8 - Time after variat. SCF: 1.6 - Time prior to 1st pass: 1.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8489860168 -2.85D+00 3.14D-02 4.81D-02 1.6 - d= 0,ls=0.0,diis 2 -2.8512981567 -2.31D-03 5.02D-03 7.16D-04 1.6 - d= 0,ls=0.0,diis 3 -2.8513593473 -6.12D-05 1.58D-03 1.93D-04 1.7 - d= 0,ls=0.0,diis 4 -2.8513798573 -2.05D-05 1.20D-05 7.26D-09 1.7 - d= 0,ls=0.0,diis 5 -2.8513798582 -9.34D-10 1.40D-08 2.55D-15 1.7 + d= 0,ls=0.0,diis 1 -2.8489860167 -2.85D+00 3.14D-02 4.81D-02 0.8 + d= 0,ls=0.0,diis 2 -2.8512981565 -2.31D-03 5.02D-03 7.16D-04 0.8 + d= 0,ls=0.0,diis 3 -2.8513593473 -6.12D-05 1.58D-03 1.93D-04 0.8 + d= 0,ls=0.0,diis 4 -2.8513798573 -2.05D-05 1.20D-05 7.26D-09 0.8 + d= 0,ls=0.0,diis 5 -2.8513798582 -9.34D-10 1.40D-08 2.55D-15 0.8 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.851379858245 - One electron energy = -3.867736044061 - Coulomb energy = 2.018393358914 - Exchange-Corr. energy = -1.002037173098 + Total DFT energy = -2.851379858222 + One electron energy = -3.867736044055 + Coulomb energy = 2.018393358925 + Exchange-Corr. energy = -1.002037173092 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999932629 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-5.521610D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.461080 1 He s 4 0.307802 1 He s 2 0.290610 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.745772D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.495373 1 He s 3 -1.123073 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.901837D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.214569 1 He s 2 -1.598010 1 He s 4 -0.912097 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.672231D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.957285 1 He s 1 -1.564641 1 He s 3 -1.183787 1 He s 4 0.386196 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F T T F 0.000000 1.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3573,12 +4970,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -3590,7 +4986,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3605,7 +5001,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3614,17 +5010,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -3633,85 +5024,162 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 0.8 + Time prior to 1st pass: 0.8 - Time after variat. SCF: 1.7 - Time prior to 1st pass: 1.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069710 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8010908377 -2.80D+00 3.39D-02 2.85D-02 1.7 - d= 0,ls=0.0,diis 2 -2.8032589657 -2.17D-03 7.30D-03 1.91D-03 1.7 - d= 0,ls=0.0,diis 3 -2.8034435789 -1.85D-04 1.90D-03 2.73D-04 1.8 - d= 0,ls=0.0,diis 4 -2.8034727175 -2.91D-05 6.87D-06 2.05D-09 1.8 - d= 0,ls=0.0,diis 5 -2.8034727178 -2.80D-10 1.11D-08 1.67D-15 1.8 + d= 0,ls=0.0,diis 1 -2.8010908376 -2.80D+00 3.39D-02 2.85D-02 0.8 + d= 0,ls=0.0,diis 2 -2.8032589694 -2.17D-03 7.30D-03 1.91D-03 0.8 + d= 0,ls=0.0,diis 3 -2.8034435780 -1.85D-04 1.90D-03 2.73D-04 0.8 + d= 0,ls=0.0,diis 4 -2.8034727175 -2.91D-05 6.89D-06 2.05D-09 0.8 + d= 0,ls=0.0,diis 5 -2.8034727178 -2.81D-10 1.11D-08 1.61D-15 0.8 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.803472717812 - One electron energy = -3.860198126011 - Coulomb energy = 2.003218678027 - Exchange-Corr. energy = -0.946493269828 + Total DFT energy = -2.803472717790 + One electron energy = -3.860198125593 + Coulomb energy = 2.003218677256 + Exchange-Corr. energy = -0.946493269452 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999930982 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-5.368964D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.462725 1 He s 4 0.311538 1 He s 2 0.286698 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.873784D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.496182 1 He s 3 -1.130187 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.920118D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.211866 1 He s 2 -1.602441 1 He s 4 -0.909830 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.679155D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.954299 1 He s 1 -1.564965 1 He s 3 -1.181425 1 He s 4 0.385412 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F T T F 0.000000 1.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3729,12 +5197,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA11 gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -3746,7 +5213,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3761,7 +5228,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3770,17 +5237,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA11 Exchange (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -3789,86 +5251,163 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 0.8 + Time prior to 1st pass: 0.8 - Time after variat. SCF: 1.8 - Time prior to 1st pass: 1.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.7588320073 -2.76D+00 3.75D-02 3.39D-02 1.8 - d= 0,ls=0.0,diis 2 -2.7628763134 -4.04D-03 7.22D-03 3.71D-03 1.9 - d= 0,ls=0.0,diis 3 -2.7631238797 -2.48D-04 2.02D-03 9.05D-05 1.9 - d= 0,ls=0.0,diis 4 -2.7631307481 -6.87D-06 3.72D-04 1.30D-05 1.9 - d= 0,ls=0.0,diis 5 -2.7631319743 -1.23D-06 7.01D-05 5.79D-08 1.9 - d= 0,ls=0.0,diis 6 -2.7631319834 -9.10D-09 1.59D-06 2.77D-11 2.0 + d= 0,ls=0.0,diis 1 -2.7588320063 -2.76D+00 3.75D-02 3.39D-02 0.8 + d= 0,ls=0.0,diis 2 -2.7628763117 -4.04D-03 7.22D-03 3.71D-03 0.9 + d= 0,ls=0.0,diis 3 -2.7631238796 -2.48D-04 2.02D-03 9.05D-05 0.9 + d= 0,ls=0.0,diis 4 -2.7631307480 -6.87D-06 3.72D-04 1.30D-05 0.9 + d= 0,ls=0.0,diis 5 -2.7631319742 -1.23D-06 7.01D-05 5.79D-08 0.9 + d= 0,ls=0.0,diis 6 -2.7631319833 -9.10D-09 1.59D-06 2.77D-11 0.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.763131983358 - One electron energy = -3.843733984701 - Coulomb energy = 1.975957566376 - Exchange-Corr. energy = -0.895355565033 + Total DFT energy = -2.763131983336 + One electron energy = -3.843733984667 + Coulomb energy = 1.975957566344 + Exchange-Corr. energy = -0.895355565013 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999919384 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-5.427699D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.439602 1 He s 4 0.336646 1 He s 2 0.289995 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.215414D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.506390 1 He s 3 -1.174546 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.927089D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.191512 1 He s 2 -1.598290 1 He s 4 -0.883689 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.678570D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.957963 1 He s 1 -1.564665 1 He s 3 -1.184914 1 He s 4 0.385359 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.401500 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F T T F 0.000000 1.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3886,12 +5425,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.402 + SOGGA11-X gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -3903,7 +5442,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3918,7 +5457,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3927,18 +5466,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.40150000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X Exchange (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -3947,85 +5480,162 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 0.9 + Time prior to 1st pass: 0.9 - Time after variat. SCF: 2.0 - Time prior to 1st pass: 2.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.7806917461 -2.78D+00 2.35D-02 1.43D-02 2.0 - d= 0,ls=0.0,diis 2 -2.7824884249 -1.80D-03 2.58D-03 7.33D-04 2.0 - d= 0,ls=0.0,diis 3 -2.7825331289 -4.47D-05 6.08D-04 6.05D-06 2.0 - d= 0,ls=0.0,diis 4 -2.7825343015 -1.17D-06 4.31D-05 1.37D-07 2.1 - d= 0,ls=0.0,diis 5 -2.7825343102 -8.76D-09 1.86D-07 6.16D-13 2.1 + d= 0,ls=0.0,diis 1 -2.7806917461 -2.78D+00 2.35D-02 1.43D-02 0.9 + d= 0,ls=0.0,diis 2 -2.7824884249 -1.80D-03 2.58D-03 7.33D-04 0.9 + d= 0,ls=0.0,diis 3 -2.7825331289 -4.47D-05 6.08D-04 6.05D-06 0.9 + d= 0,ls=0.0,diis 4 -2.7825343014 -1.17D-06 4.31D-05 1.37D-07 0.9 + d= 0,ls=0.0,diis 5 -2.7825343102 -8.76D-09 1.86D-07 6.16D-13 0.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.782534310217 - One electron energy = -3.859504204438 - Coulomb energy = 2.000814810446 - Exchange-Corr. energy = -0.923844916225 + Total DFT energy = -2.782534310198 + One electron energy = -3.859504204433 + Coulomb energy = 2.000814810461 + Exchange-Corr. energy = -0.923844916226 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999932845 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-6.842386D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.469212 1 He s 4 0.307314 1 He s 2 0.284602 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.522824D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.500804 1 He s 3 -1.139386 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.104816D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.210645 1 He s 2 -1.613744 1 He s 4 -0.904822 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.718383D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.945495 1 He s 1 -1.565657 1 He s 3 -1.172282 1 He s 4 0.382611 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F T T F 0.000000 1.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4043,12 +5653,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + RevPBE Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -4060,7 +5669,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4075,7 +5684,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4084,17 +5693,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 revPBE Exchange (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -4103,85 +5707,162 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 0.9 + Time prior to 1st pass: 0.9 - Time after variat. SCF: 2.1 - Time prior to 1st pass: 2.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8640850304 -2.86D+00 2.99D-02 4.85D-02 2.1 - d= 0,ls=0.0,diis 2 -2.8662793676 -2.19D-03 4.21D-03 4.33D-04 2.1 - d= 0,ls=0.0,diis 3 -2.8663175245 -3.82D-05 1.30D-03 1.23D-04 2.1 - d= 0,ls=0.0,diis 4 -2.8663308292 -1.33D-05 1.22D-05 7.23D-09 2.1 - d= 0,ls=0.0,diis 5 -2.8663308301 -9.55D-10 5.31D-09 5.01D-16 2.2 + d= 0,ls=0.0,diis 1 -2.8640850302 -2.86D+00 2.99D-02 4.85D-02 0.9 + d= 0,ls=0.0,diis 2 -2.8662793673 -2.19D-03 4.21D-03 4.33D-04 0.9 + d= 0,ls=0.0,diis 3 -2.8663175245 -3.82D-05 1.30D-03 1.23D-04 0.9 + d= 0,ls=0.0,diis 4 -2.8663308291 -1.33D-05 1.22D-05 7.23D-09 0.9 + d= 0,ls=0.0,diis 5 -2.8663308301 -9.55D-10 5.32D-09 5.01D-16 0.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.866330830120 - One electron energy = -3.871179932546 - Coulomb energy = 2.024974315123 - Exchange-Corr. energy = -1.020125212696 + Total DFT energy = -2.866330830097 + One electron energy = -3.871179932538 + Coulomb energy = 2.024974315132 + Exchange-Corr. energy = -1.020125212690 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999933913 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-5.530840D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.461908 1 He s 4 0.304857 1 He s 2 0.292268 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.737487D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.496773 1 He s 3 -1.123469 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.900802D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.214062 1 He s 2 -1.597479 1 He s 4 -0.910799 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.671659D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.957545 1 He s 1 -1.564620 1 He s 3 -1.184036 1 He s 4 0.386169 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F T T F 0.000000 1.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4199,12 +5880,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + RPBE Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -4216,7 +5896,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4231,7 +5911,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4240,17 +5920,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 RPBE Exchange (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -4259,85 +5934,162 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.0 + Time prior to 1st pass: 1.0 - Time after variat. SCF: 2.2 - Time prior to 1st pass: 2.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8666329896 -2.87D+00 3.22D-02 5.03D-02 2.2 - d= 0,ls=0.0,diis 2 -2.8690508526 -2.42D-03 4.73D-03 4.79D-04 2.2 - d= 0,ls=0.0,diis 3 -2.8690947362 -4.39D-05 1.47D-03 1.44D-04 2.2 - d= 0,ls=0.0,diis 4 -2.8691108631 -1.61D-05 1.32D-05 6.03D-09 2.2 - d= 0,ls=0.0,diis 5 -2.8691108640 -9.02D-10 2.70D-08 1.00D-14 2.3 + d= 0,ls=0.0,diis 1 -2.8666329894 -2.87D+00 3.22D-02 5.03D-02 1.0 + d= 0,ls=0.0,diis 2 -2.8690508524 -2.42D-03 4.73D-03 4.79D-04 1.0 + d= 0,ls=0.0,diis 3 -2.8690947362 -4.39D-05 1.47D-03 1.44D-04 1.0 + d= 0,ls=0.0,diis 4 -2.8691108631 -1.61D-05 1.32D-05 6.03D-09 1.0 + d= 0,ls=0.0,diis 5 -2.8691108640 -9.02D-10 2.70D-08 1.00D-14 1.0 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.869110863990 - One electron energy = -3.870912311934 - Coulomb energy = 2.024914266699 - Exchange-Corr. energy = -1.023112818755 + Total DFT energy = -2.869110863967 + One electron energy = -3.870912311927 + Coulomb energy = 2.024914266710 + Exchange-Corr. energy = -1.023112818749 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999932908 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-5.542143D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.458498 1 He s 4 0.307161 1 He s 2 0.293999 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.658273D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.497730 1 He s 3 -1.126881 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.900038D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.212959 1 He s 2 -1.597030 1 He s 4 -0.908483 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.671303D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.957727 1 He s 1 -1.564604 1 He s 3 -1.184181 1 He s 4 0.386089 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F T T F 0.000000 1.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4355,12 +6107,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PKZB metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -4372,7 +6123,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4387,7 +6138,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4396,17 +6147,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PKZB Exchange (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -4415,85 +6161,162 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.0 + Time prior to 1st pass: 1.0 - Time after variat. SCF: 2.3 - Time prior to 1st pass: 2.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8555706361 -2.86D+00 3.13D-02 3.75D-02 2.3 - d= 0,ls=0.0,diis 2 -2.8577240633 -2.15D-03 4.34D-03 5.86D-04 2.3 - d= 0,ls=0.0,diis 3 -2.8577707105 -4.66D-05 1.43D-03 1.41D-04 2.3 - d= 0,ls=0.0,diis 4 -2.8577861341 -1.54D-05 2.99D-06 6.61D-10 2.3 - d= 0,ls=0.0,diis 5 -2.8577861342 -7.40D-11 1.40D-08 3.70D-14 2.4 + d= 0,ls=0.0,diis 1 -2.8555706360 -2.86D+00 3.13D-02 3.75D-02 1.0 + d= 0,ls=0.0,diis 2 -2.8577240631 -2.15D-03 4.34D-03 5.86D-04 1.0 + d= 0,ls=0.0,diis 3 -2.8577707105 -4.66D-05 1.43D-03 1.41D-04 1.0 + d= 0,ls=0.0,diis 4 -2.8577861341 -1.54D-05 2.99D-06 6.61D-10 1.0 + d= 0,ls=0.0,diis 5 -2.8577861342 -7.40D-11 1.40D-08 3.70D-14 1.0 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.857786134223 - One electron energy = -3.870199356365 - Coulomb energy = 2.022945001096 - Exchange-Corr. energy = -1.010531778954 + Total DFT energy = -2.857786134200 + One electron energy = -3.870199356353 + Coulomb energy = 2.022945001098 + Exchange-Corr. energy = -1.010531778944 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999933007 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-5.512300D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.459293 1 He s 4 0.306937 1 He s 2 0.294011 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.898524D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.498747 1 He s 3 -1.129553 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.968017D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.210710 1 He s 2 -1.596428 1 He s 4 -0.906783 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.691744D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.958281 1 He s 1 -1.564642 1 He s 3 -1.185528 1 He s 4 0.386320 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 1.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4511,12 +6334,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + TPSS metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -4528,7 +6350,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4543,7 +6365,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4552,17 +6374,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 TPSS Exchange (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -4571,85 +6388,162 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.0 + Time prior to 1st pass: 1.0 - Time after variat. SCF: 2.4 - Time prior to 1st pass: 2.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8656899064 -2.87D+00 1.75D-02 1.03D-02 5.7 - d= 0,ls=0.0,diis 2 -2.8663593703 -6.69D-04 1.47D-03 1.02D-04 10.0 - d= 0,ls=0.0,diis 3 -2.8663664143 -7.04D-06 5.08D-04 1.62D-05 12.5 - d= 0,ls=0.0,diis 4 -2.8663682744 -1.86D-06 9.02D-07 2.09D-10 16.3 - d= 0,ls=0.0,diis 5 -2.8663682744 -7.13D-12 9.90D-09 7.33D-15 20.4 + d= 0,ls=0.0,diis 1 -2.8656899062 -2.87D+00 1.75D-02 1.03D-02 1.0 + d= 0,ls=0.0,diis 2 -2.8663593701 -6.69D-04 1.47D-03 1.02D-04 1.0 + d= 0,ls=0.0,diis 3 -2.8663664143 -7.04D-06 5.08D-04 1.62D-05 1.0 + d= 0,ls=0.0,diis 4 -2.8663682744 -1.86D-06 9.02D-07 2.09D-10 1.0 + d= 0,ls=0.0,diis 5 -2.8663682744 -7.12D-12 9.90D-09 7.33D-15 1.0 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.866368274445 - One electron energy = -3.879796589616 - Coulomb energy = 2.038930290147 - Exchange-Corr. energy = -1.025501974976 + Total DFT energy = -2.866368274422 + One electron energy = -3.879796589605 + Coulomb energy = 2.038930290148 + Exchange-Corr. energy = -1.025501974965 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999941195 - Total iterative time = 18.0s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-5.716206D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.477625 1 He s 2 0.292613 1 He s 4 0.287605 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.821301D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.501596 1 He s 3 -1.122609 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.943002D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.215279 1 He s 2 -1.608507 1 He s 4 -0.909432 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.745133D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.948571 1 He s 1 -1.565504 1 He s 3 -1.176315 1 He s 4 0.383896 1 He s + - - Task times cpu: 18.1s wall: 18.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F T T F 0.000000 1.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4667,12 +6561,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05 metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -4684,7 +6577,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4699,7 +6592,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4708,17 +6601,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M05 Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -4727,86 +6615,163 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.1 + Time prior to 1st pass: 1.1 - Time after variat. SCF: 20.4 - Time prior to 1st pass: 20.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8622821789 -2.86D+00 3.69D-02 2.00D-01 20.5 - d= 0,ls=0.0,diis 2 -2.8665444867 -4.26D-03 1.42D-02 5.28D-03 20.5 - d= 0,ls=0.0,diis 3 -2.8669539977 -4.10D-04 3.08D-03 4.61D-04 20.5 - d= 0,ls=0.0,diis 4 -2.8670152837 -6.13D-05 1.33D-04 5.69D-06 20.5 - d= 0,ls=0.0,diis 5 -2.8670154214 -1.38D-07 3.79D-05 2.69D-07 20.5 - d= 0,ls=0.0,diis 6 -2.8670154268 -5.36D-09 6.17D-08 1.06D-12 20.5 + d= 0,ls=0.0,diis 1 -2.8622821789 -2.86D+00 3.69D-02 2.00D-01 1.1 + d= 0,ls=0.0,diis 2 -2.8665444867 -4.26D-03 1.42D-02 5.28D-03 1.1 + d= 0,ls=0.0,diis 3 -2.8669539977 -4.10D-04 3.08D-03 4.61D-04 1.1 + d= 0,ls=0.0,diis 4 -2.8670152837 -6.13D-05 1.33D-04 5.69D-06 1.1 + d= 0,ls=0.0,diis 5 -2.8670154214 -1.38D-07 3.79D-05 2.69D-07 1.1 + d= 0,ls=0.0,diis 6 -2.8670154268 -5.36D-09 6.17D-08 1.06D-12 1.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.867015426804 - One electron energy = -3.861476277709 - Coulomb energy = 2.009678532682 - Exchange-Corr. energy = -1.015217681776 + Total DFT energy = -2.867015426781 + One electron energy = -3.861476277704 + Coulomb energy = 2.009678532695 + Exchange-Corr. energy = -1.015217681772 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999932924 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-5.374716D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.470596 1 He s 4 0.307134 1 He s 2 0.276450 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.247501D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.510368 1 He s 3 -1.164093 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.850471D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.185190 1 He s 2 -1.583569 1 He s 4 -0.886298 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.541694D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.971991 1 He s 1 -1.562926 1 He s 3 -1.194959 1 He s 4 0.388436 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F T T F 0.000000 1.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4824,12 +6789,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05-2X metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -4841,7 +6805,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4856,7 +6820,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4865,17 +6829,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M05-2X Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -4884,86 +6843,163 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.1 + Time prior to 1st pass: 1.1 - Time after variat. SCF: 20.5 - Time prior to 1st pass: 20.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8744797793 -2.87D+00 3.92D-02 3.02D-01 20.6 - d= 0,ls=0.0,diis 2 -2.8811287056 -6.65D-03 2.11D-02 5.84D-03 20.6 - d= 0,ls=0.0,diis 3 -2.8814937363 -3.65D-04 7.12D-03 7.51D-04 20.6 - d= 0,ls=0.0,diis 4 -2.8816200715 -1.26D-04 1.14D-03 1.82D-04 20.6 - d= 0,ls=0.0,diis 5 -2.8816298899 -9.82D-06 3.28D-05 1.80D-07 20.6 - d= 0,ls=0.0,diis 6 -2.8816298967 -6.79D-09 4.72D-07 1.39D-11 20.7 + d= 0,ls=0.0,diis 1 -2.8744797789 -2.87D+00 3.92D-02 3.02D-01 1.1 + d= 0,ls=0.0,diis 2 -2.8811287050 -6.65D-03 2.11D-02 5.84D-03 1.1 + d= 0,ls=0.0,diis 3 -2.8814937362 -3.65D-04 7.12D-03 7.51D-04 1.1 + d= 0,ls=0.0,diis 4 -2.8816200715 -1.26D-04 1.14D-03 1.82D-04 1.1 + d= 0,ls=0.0,diis 5 -2.8816298899 -9.82D-06 3.28D-05 1.80D-07 1.1 + d= 0,ls=0.0,diis 6 -2.8816298967 -6.79D-09 4.72D-07 1.39D-11 1.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.881629896718 - One electron energy = -3.858125790507 - Coulomb energy = 2.010229532783 - Exchange-Corr. energy = -1.033733638994 + Total DFT energy = -2.881629896695 + One electron energy = -3.858125790497 + Coulomb energy = 2.010229532788 + Exchange-Corr. energy = -1.033733638986 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999933001 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-5.077232D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.474655 1 He s 4 0.306962 1 He s 2 0.267493 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.173124D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.512628 1 He s 3 -1.171536 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.713715D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.165493 1 He s 2 -1.554322 1 He s 4 -0.877898 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.557030D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.996493 1 He s 1 -1.560419 1 He s 3 -1.221640 1 He s 4 0.398716 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F T T F 0.000000 1.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4981,12 +7017,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -4998,7 +7033,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5013,7 +7048,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5022,17 +7057,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06 Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -5041,85 +7071,162 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.2 + Time prior to 1st pass: 1.2 - Time after variat. SCF: 20.7 - Time prior to 1st pass: 20.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.5914247922 -2.59D+00 6.87D-02 1.26D-01 20.7 - d= 0,ls=0.0,diis 2 -2.6003860417 -8.96D-03 2.18D-02 2.75D-02 20.7 - d= 0,ls=0.0,diis 3 -2.6034414061 -3.06D-03 1.72D-03 3.57D-04 20.7 - d= 0,ls=0.0,diis 4 -2.6034706548 -2.92D-05 3.78D-05 7.30D-07 20.8 - d= 0,ls=0.0,diis 5 -2.6034706660 -1.12D-08 7.23D-06 1.78D-08 20.8 + d= 0,ls=0.0,diis 1 -2.5914247921 -2.59D+00 6.87D-02 1.26D-01 1.2 + d= 0,ls=0.0,diis 2 -2.6003860407 -8.96D-03 2.18D-02 2.75D-02 1.2 + d= 0,ls=0.0,diis 3 -2.6034414061 -3.06D-03 1.72D-03 3.57D-04 1.2 + d= 0,ls=0.0,diis 4 -2.6034706548 -2.92D-05 3.78D-05 7.30D-07 1.2 + d= 0,ls=0.0,diis 5 -2.6034706659 -1.12D-08 7.23D-06 1.78D-08 1.2 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.603470665959 - One electron energy = -3.805451714809 - Coulomb energy = 1.912252084437 - Exchange-Corr. energy = -0.710271035587 + Total DFT energy = -2.603470665937 + One electron energy = -3.805451714791 + Coulomb energy = 1.912252084432 + Exchange-Corr. energy = -0.710271035578 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999910791 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-4.273655D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.449350 1 He s 4 0.354126 1 He s 2 0.261888 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.651036D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.489770 1 He s 3 -1.160623 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.040691D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.197722 1 He s 2 -1.602272 1 He s 4 -0.904584 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.610782D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.957976 1 He s 1 -1.564485 1 He s 3 -1.183476 1 He s 4 0.385821 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F T T F 0.000000 1.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5137,12 +7244,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-L Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -5154,7 +7260,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5169,7 +7275,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5178,17 +7284,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-L Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -5197,85 +7298,162 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.2 + Time prior to 1st pass: 1.2 - Time after variat. SCF: 20.8 - Time prior to 1st pass: 20.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8736662154 -2.87D+00 9.11D-03 1.19D-02 20.8 - d= 0,ls=0.0,diis 2 -2.8739270769 -2.61D-04 6.74D-04 4.50D-05 20.8 - d= 0,ls=0.0,diis 3 -2.8739300311 -2.95D-06 1.93D-04 1.31D-06 20.9 - d= 0,ls=0.0,diis 4 -2.8739301682 -1.37D-07 1.21D-05 1.94D-08 20.9 - d= 0,ls=0.0,diis 5 -2.8739301699 -1.74D-09 2.97D-08 5.71D-14 20.9 + d= 0,ls=0.0,diis 1 -2.8736662145 -2.87D+00 9.11D-03 1.19D-02 1.2 + d= 0,ls=0.0,diis 2 -2.8739270761 -2.61D-04 6.74D-04 4.50D-05 1.2 + d= 0,ls=0.0,diis 3 -2.8739300311 -2.96D-06 1.93D-04 1.31D-06 1.2 + d= 0,ls=0.0,diis 4 -2.8739301681 -1.37D-07 1.21D-05 1.94D-08 1.2 + d= 0,ls=0.0,diis 5 -2.8739301699 -1.74D-09 2.97D-08 5.71D-14 1.2 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.873930169908 - One electron energy = -3.888545036005 - Coulomb energy = 2.055556046536 - Exchange-Corr. energy = -1.040941180439 + Total DFT energy = -2.873930169885 + One electron energy = -3.888545035972 + Coulomb energy = 2.055556046490 + Exchange-Corr. energy = -1.040941180404 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999954480 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-5.781086D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.519147 1 He s 2 0.276416 1 He s 4 0.253121 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.127095D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.520459 1 He s 3 -1.149748 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.012778D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.193248 1 He s 2 -1.612289 1 He s 4 -0.889198 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.725518D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.948691 1 He s 1 -1.565286 1 He s 3 -1.173790 1 He s 4 0.381327 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.540000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F T T F 0.000000 1.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5293,12 +7471,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -5310,7 +7488,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5325,7 +7503,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5334,18 +7512,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.54000002 Hartree-Fock Exchange - 1.00000000 M06-2X Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -5354,84 +7526,161 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.2 + Time prior to 1st pass: 1.2 - Time after variat. SCF: 20.9 - Time prior to 1st pass: 20.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8642531538 -2.86D+00 1.27D-02 9.94D-02 20.9 - d= 0,ls=0.0,diis 2 -2.8661025875 -1.85D-03 3.50D-04 1.13D-04 20.9 - d= 0,ls=0.0,diis 3 -2.8661041971 -1.61D-06 2.11D-05 6.96D-08 21.0 - d= 0,ls=0.0,diis 4 -2.8661042017 -4.67D-09 3.18D-06 2.31D-09 21.0 + d= 0,ls=0.0,diis 1 -2.8642531316 -2.86D+00 1.27D-02 9.94D-02 1.2 + d= 0,ls=0.0,diis 2 -2.8661025655 -1.85D-03 3.50D-04 1.13D-04 1.2 + d= 0,ls=0.0,diis 3 -2.8661041753 -1.61D-06 2.11D-05 6.96D-08 1.2 + d= 0,ls=0.0,diis 4 -2.8661041799 -4.67D-09 3.18D-06 2.31D-09 1.3 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.866104201738 - One electron energy = -3.874141942201 - Coulomb energy = 2.029837462203 - Exchange-Corr. energy = -1.021799721739 + Total DFT energy = -2.866104179943 + One electron energy = -3.874141937180 + Coulomb energy = 2.029837452615 + Exchange-Corr. energy = -1.021799695378 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999942338 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-7.281307D-01 + + Vector 1 Occ=2.000000D+00 E=-7.281306D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.490724 1 He s 4 0.284817 1 He s 2 0.276128 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.412387D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.520489 1 He s 3 -1.172429 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.063999D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.182533 1 He s 2 -1.598142 1 He s 4 -0.877988 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.646493D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.960466 1 He s 1 -1.564038 1 He s 3 -1.183514 1 He s 4 0.384812 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F T T F 0.000000 1.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5449,12 +7698,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-HF Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -5466,7 +7714,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5481,7 +7729,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5490,17 +7738,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-HF Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -5509,92 +7752,169 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.3 + Time prior to 1st pass: 1.3 - Time after variat. SCF: 21.0 - Time prior to 1st pass: 21.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.8353642565 -1.84D+00 4.55D-01 8.52D-01 21.0 - d= 0,ls=0.0,diis 2 -1.6900330830 1.45D-01 3.33D-01 1.95D+00 21.0 - d= 0,ls=0.0,diis 3 -1.9561165842 -2.66D-01 3.05D-02 4.57D-02 21.1 - d= 0,ls=0.0,diis 4 -1.9567185766 -6.02D-04 2.43D-02 1.40D-02 21.1 - d= 0,ls=0.0,diis 5 -1.9586786183 -1.96D-03 1.00D-02 6.11D-04 21.1 + d= 0,ls=0.0,diis 1 -1.8353642571 -1.84D+00 4.55D-01 8.52D-01 1.3 + d= 0,ls=0.0,diis 2 -1.6900330617 1.45D-01 3.33D-01 1.95D+00 1.3 + d= 0,ls=0.0,diis 3 -1.9561165862 -2.66D-01 3.05D-02 4.57D-02 1.3 + d= 0,ls=0.0,diis 4 -1.9567185786 -6.02D-04 2.43D-02 1.40D-02 1.3 + d= 0,ls=0.0,diis 5 -1.9586786184 -1.96D-03 1.00D-02 6.11D-04 1.3 Resetting Diis - d= 0,ls=0.0,diis 6 -1.9586704179 8.20D-06 4.45D-03 1.23D-03 21.1 - d= 0,ls=0.0,diis 7 -1.9587750703 -1.05D-04 6.15D-04 1.40D-05 21.1 - d= 0,ls=0.0,diis 8 -1.9587748161 2.54D-07 3.32D-04 1.97D-05 21.2 - d= 0,ls=0.0,diis 9 -1.9587759664 -1.15D-06 2.64D-05 6.83D-08 21.2 - d= 0,ls=0.0,diis 10 -1.9587759675 -1.10D-09 1.49D-05 4.69D-09 21.2 - d= 0,ls=0.0,diis 11 -1.9587759681 -5.37D-10 4.74D-08 3.30D-13 21.2 + d= 0,ls=0.0,diis 6 -1.9586704181 8.20D-06 4.45D-03 1.23D-03 1.3 + d= 0,ls=0.0,diis 7 -1.9587750703 -1.05D-04 6.15D-04 1.40D-05 1.3 + d= 0,ls=0.0,diis 8 -1.9587748161 2.54D-07 3.32D-04 1.97D-05 1.3 + d= 0,ls=0.0,diis 9 -1.9587759664 -1.15D-06 2.64D-05 6.83D-08 1.3 + d= 0,ls=0.0,diis 10 -1.9587759675 -1.10D-09 1.49D-05 4.69D-09 1.3 + d= 0,ls=0.0,diis 11 -1.9587759680 -5.37D-10 4.74D-08 3.30D-13 1.3 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.958775968059 - One electron energy = -3.555873908285 - Coulomb energy = 1.615141060184 + Total DFT energy = -1.958775968040 + One electron energy = -3.555873908276 + Coulomb energy = 1.615141060194 Exchange-Corr. energy = -0.018043119958 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999786099 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.079185D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.548042 1 He s 3 0.309120 1 He s 2 0.225917 1 He s - + Vector 2 Occ=0.000000D+00 E= 5.473925D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.466492 1 He s 3 -1.313385 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.771124D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.137663 1 He s 2 -1.604768 1 He s 4 -0.845673 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.583831D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.961527 1 He s 1 -1.563351 1 He s 3 -1.178735 1 He s 4 0.381889 1 He s + - - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.522300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F T T F 0.000000 1.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5612,12 +7932,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -5629,7 +7949,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5644,7 +7964,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5653,18 +7973,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.52230000 Hartree-Fock Exchange - 1.00000000 M08-HX Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -5673,85 +7987,162 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.3 + Time prior to 1st pass: 1.3 - Time after variat. SCF: 21.2 - Time prior to 1st pass: 21.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8680844481 -2.87D+00 3.32D-02 2.39D-01 21.3 - d= 0,ls=0.0,diis 2 -2.8750115891 -6.93D-03 2.63D-03 3.43D-03 21.3 - d= 0,ls=0.0,diis 3 -2.8750896173 -7.80D-05 3.05D-04 2.64D-05 21.3 - d= 0,ls=0.0,diis 4 -2.8750910802 -1.46D-06 4.65D-05 1.05D-06 21.3 - d= 0,ls=0.0,diis 5 -2.8750911197 -3.95D-08 9.70D-07 1.56D-10 21.3 + d= 0,ls=0.0,diis 1 -2.8680844481 -2.87D+00 3.32D-02 2.39D-01 1.3 + d= 0,ls=0.0,diis 2 -2.8750115891 -6.93D-03 2.63D-03 3.43D-03 1.3 + d= 0,ls=0.0,diis 3 -2.8750896172 -7.80D-05 3.05D-04 2.64D-05 1.4 + d= 0,ls=0.0,diis 4 -2.8750910802 -1.46D-06 4.65D-05 1.05D-06 1.4 + d= 0,ls=0.0,diis 5 -2.8750911197 -3.95D-08 9.70D-07 1.56D-10 1.4 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.875091119674 - One electron energy = -3.855675017988 - Coulomb energy = 2.004507469696 - Exchange-Corr. energy = -1.023923571382 + Total DFT energy = -2.875091119657 + One electron energy = -3.855675017985 + Coulomb energy = 2.004507469712 + Exchange-Corr. energy = -1.023923571384 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999927093 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-7.258776D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.456259 1 He s 4 0.320180 1 He s 2 0.277961 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.574293D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.496412 1 He s 3 -1.138466 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.964118D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.195976 1 He s 2 -1.569919 1 He s 4 -0.903260 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.608143D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.982103 1 He s 1 -1.561872 1 He s 3 -1.205390 1 He s 4 0.392819 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.567900 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F T T F 0.000000 1.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5769,12 +8160,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.568 + M08-SO gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -5786,7 +8177,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5801,7 +8192,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5810,18 +8201,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.56790000 Hartree-Fock Exchange - 1.00000000 M08-SO Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -5830,85 +8215,162 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.4 + Time prior to 1st pass: 1.4 - Time after variat. SCF: 21.4 - Time prior to 1st pass: 21.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8737703282 -2.87D+00 3.89D-02 1.40D-01 21.4 - d= 0,ls=0.0,diis 2 -2.8798538804 -6.08D-03 5.47D-03 6.39D-04 21.4 - d= 0,ls=0.0,diis 3 -2.8799242997 -7.04D-05 1.95D-04 1.81D-05 21.4 - d= 0,ls=0.0,diis 4 -2.8799246725 -3.73D-07 2.16D-05 1.30D-07 21.5 - d= 0,ls=0.0,diis 5 -2.8799246797 -7.22D-09 2.84D-06 2.22D-09 21.5 + d= 0,ls=0.0,diis 1 -2.8737703281 -2.87D+00 3.89D-02 1.40D-01 1.4 + d= 0,ls=0.0,diis 2 -2.8798538803 -6.08D-03 5.47D-03 6.39D-04 1.4 + d= 0,ls=0.0,diis 3 -2.8799242997 -7.04D-05 1.95D-04 1.81D-05 1.4 + d= 0,ls=0.0,diis 4 -2.8799246725 -3.73D-07 2.16D-05 1.30D-07 1.4 + d= 0,ls=0.0,diis 5 -2.8799246797 -7.22D-09 2.84D-06 2.22D-09 1.4 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.879924679721 - One electron energy = -3.858188767193 - Coulomb energy = 2.007513874697 - Exchange-Corr. energy = -1.029249787225 + Total DFT energy = -2.879924679705 + One electron energy = -3.858188767195 + Coulomb energy = 2.007513874722 + Exchange-Corr. energy = -1.029249787232 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999921994 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-7.305045D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.434603 1 He s 4 0.331153 1 He s 2 0.295963 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.493232D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.487654 1 He s 3 -1.119128 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.888758D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.228294 1 He s 2 -1.603401 1 He s 4 -0.918621 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.637217D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.951725 1 He s 1 -1.564479 1 He s 3 -1.171723 1 He s 4 0.381194 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F T T F 0.000000 1.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5926,12 +8388,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M11-L gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -5943,7 +8404,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5958,7 +8419,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5967,17 +8428,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M11-L Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -5986,86 +8442,164 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.4 + Time prior to 1st pass: 1.4 - Time after variat. SCF: 21.5 - Time prior to 1st pass: 21.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9393935210 -2.94D+00 3.65D-02 4.01D-02 21.5 - d= 0,ls=0.0,diis 2 -2.9425000069 -3.11D-03 4.76D-03 9.53D-04 21.6 - d= 0,ls=0.0,diis 3 -2.9426121195 -1.12D-04 8.78D-04 1.57D-04 21.6 - d= 0,ls=0.0,diis 4 -2.9426216561 -9.54D-06 4.06D-05 1.42D-07 21.6 - d= 0,ls=0.0,diis 5 -2.9426216627 -6.60D-09 2.21D-06 2.05D-10 21.6 + d= 0,ls=0.0,diis 1 -2.9393935205 -2.94D+00 3.65D-02 4.01D-02 1.4 + d= 0,ls=0.0,diis 2 -2.9425000062 -3.11D-03 4.76D-03 9.53D-04 1.4 + d= 0,ls=0.0,diis 3 -2.9426121195 -1.12D-04 8.78D-04 1.57D-04 1.4 + d= 0,ls=0.0,diis 4 -2.9426216561 -9.54D-06 4.06D-05 1.42D-07 1.4 + d= 0,ls=0.0,diis 5 -2.9426216627 -6.60D-09 2.21D-06 2.05D-10 1.4 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.942621662687 - One electron energy = -3.876109799576 - Coulomb energy = 2.037184485204 - Exchange-Corr. energy = -1.103696348315 + Total DFT energy = -2.942621662664 + One electron energy = -3.876109799533 + Coulomb energy = 2.037184485149 + Exchange-Corr. energy = -1.103696348280 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999929882 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-6.127950D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.438234 1 He s 2 0.314033 1 He s 4 0.313986 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.469876D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.481901 1 He s 3 -1.086158 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.870880D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.244172 1 He s 2 -1.610724 1 He s 4 -0.932981 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.830477D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.941841 1 He s 1 -1.566151 1 He s 3 -1.171093 1 He s 4 0.383247 1 He s + - - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F T T F 0.000000 1.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6084,19 +8618,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M11 gradient correction 1.000 + Range-Separation Parameters --------------------------- Alpha : 0.43 Beta : 0.57 Gamma : 0.25 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -6108,7 +8642,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6123,7 +8657,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6132,25 +8666,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -6159,26 +8680,30 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.5 + Time prior to 1st pass: 1.5 - Time after variat. SCF: 21.7 - Time prior to 1st pass: 21.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996193 + Heap Space remaining (MW): 13.07 13069973 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8379579261 -2.84D+00 3.79D-02 7.47D-02 21.7 - d= 0,ls=0.0,diis 2 -2.8429482039 -4.99D-03 5.69D-03 3.77D-03 21.7 - d= 0,ls=0.0,diis 3 -2.8430870413 -1.39D-04 3.29D-04 7.87D-06 21.8 - d= 0,ls=0.0,diis 4 -2.8430877970 -7.56D-07 8.21D-05 9.18D-07 21.8 - d= 0,ls=0.0,diis 5 -2.8430878441 -4.71D-08 1.12D-06 2.53D-10 21.8 + d= 0,ls=0.0,diis 1 -2.8379579261 -2.84D+00 3.79D-02 7.47D-02 1.5 + d= 0,ls=0.0,diis 2 -2.8429482039 -4.99D-03 5.69D-03 3.77D-03 1.5 + d= 0,ls=0.0,diis 3 -2.8430870413 -1.39D-04 3.29D-04 7.87D-06 1.5 + d= 0,ls=0.0,diis 4 -2.8430877970 -7.56D-07 8.21D-05 9.18D-07 1.5 + d= 0,ls=0.0,diis 5 -2.8430878441 -4.71D-08 1.12D-06 2.53D-10 1.5 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F Total DFT energy = -2.843087844107 @@ -6189,56 +8714,129 @@ set dft:direct F Numeric. integr. density = 1.999999922307 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-7.474439D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.438049 1 He s 4 0.330497 1 He s 2 0.294023 1 He s - + Vector 2 Occ=0.000000D+00 E= 5.035877D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.491042 1 He s 3 -1.128339 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.929611D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.217509 1 He s 2 -1.596232 1 He s 4 -0.911676 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.653819D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.958119 1 He s 1 -1.564312 1 He s 3 -1.182020 1 He s 4 0.385180 1 He s + - - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F T T F 0.000000 1.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6257,19 +8855,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + LC-wPBE(h)Exchange Functional 1.000 + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.30 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -6281,7 +8879,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6296,7 +8894,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6305,25 +8903,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 WPBE Exchange (E Weintraub, TM Henderson, GE Scuseria, J.Chem.Theory.Comput. 5, 754 (2009) doi:10.1021/ct800530u) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.30 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -6332,26 +8917,30 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.5 + Time prior to 1st pass: 1.5 - Time after variat. SCF: 21.8 - Time prior to 1st pass: 21.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996193 + Heap Space remaining (MW): 13.07 13069973 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8557265706 -2.86D+00 2.57D-02 4.36D-02 21.9 - d= 0,ls=0.0,diis 2 -2.8580601415 -2.33D-03 2.93D-03 4.30D-04 21.9 - d= 0,ls=0.0,diis 3 -2.8580867552 -2.66D-05 2.20D-04 3.25D-06 22.0 - d= 0,ls=0.0,diis 4 -2.8580870408 -2.86D-07 3.26D-05 1.27D-07 22.0 - d= 0,ls=0.0,diis 5 -2.8580870484 -7.58D-09 1.02D-07 3.35D-13 22.0 + d= 0,ls=0.0,diis 1 -2.8557265706 -2.86D+00 2.57D-02 4.36D-02 1.5 + d= 0,ls=0.0,diis 2 -2.8580601415 -2.33D-03 2.93D-03 4.30D-04 1.5 + d= 0,ls=0.0,diis 3 -2.8580867552 -2.66D-05 2.20D-04 3.25D-06 1.5 + d= 0,ls=0.0,diis 4 -2.8580870408 -2.86D-07 3.26D-05 1.27D-07 1.5 + d= 0,ls=0.0,diis 5 -2.8580870484 -7.58D-09 1.02D-07 3.35D-13 1.5 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F Total DFT energy = -2.858087048374 @@ -6362,55 +8951,128 @@ set dft:direct F Numeric. integr. density = 1.999999932408 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-7.101730D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.460850 1 He s 4 0.308304 1 He s 2 0.290658 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.955179D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.501755 1 He s 3 -1.139183 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.054020D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.207286 1 He s 2 -1.599971 1 He s 4 -0.901811 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.689454D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.956082 1 He s 1 -1.564711 1 He s 3 -1.182084 1 He s 4 0.385184 1 He s + - - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F T T F 0.000000 1.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6428,12 +9090,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + VS98 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -6445,7 +9106,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6460,7 +9121,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6469,17 +9130,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 VS98 Exchange (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -6488,85 +9144,163 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.6 + Time prior to 1st pass: 1.6 - Time after variat. SCF: 22.1 - Time prior to 1st pass: 22.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8752826698 -2.88D+00 2.57D-02 2.12D-02 22.1 - d= 0,ls=0.0,diis 2 -2.8768184440 -1.54D-03 1.40D-03 1.33D-04 22.1 - d= 0,ls=0.0,diis 3 -2.8768279248 -9.48D-06 5.58D-04 2.13D-05 22.1 - d= 0,ls=0.0,diis 4 -2.8768301817 -2.26D-06 1.04D-05 1.26D-08 22.1 - d= 0,ls=0.0,diis 5 -2.8768301830 -1.24D-09 5.30D-08 6.88D-14 22.1 + d= 0,ls=0.0,diis 1 -2.8752826681 -2.88D+00 2.57D-02 2.12D-02 1.6 + d= 0,ls=0.0,diis 2 -2.8768184441 -1.54D-03 1.40D-03 1.33D-04 1.6 + d= 0,ls=0.0,diis 3 -2.8768279248 -9.48D-06 5.58D-04 2.13D-05 1.6 + d= 0,ls=0.0,diis 4 -2.8768301817 -2.26D-06 1.04D-05 1.26D-08 1.6 + d= 0,ls=0.0,diis 5 -2.8768301830 -1.24D-09 5.30D-08 6.89D-14 1.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.876830182974 - One electron energy = -3.877873911067 - Coulomb energy = 2.036872243126 - Exchange-Corr. energy = -1.035828515033 + Total DFT energy = -2.876830182951 + One electron energy = -3.877873911065 + Coulomb energy = 2.036872243145 + Exchange-Corr. energy = -1.035828515031 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999936649 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-5.675368D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.463050 1 He s 2 0.298676 1 He s 4 0.298488 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.201250D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.491376 1 He s 3 -1.103612 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.002744D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.221112 1 He s 2 -1.594011 1 He s 4 -0.920852 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.694739D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.958927 1 He s 1 -1.564849 1 He s 3 -1.189052 1 He s 4 0.388180 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 T F F F F 1.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6584,12 +9318,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN I Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -6601,7 +9335,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6616,7 +9350,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6625,18 +9359,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN1 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -6645,84 +9373,162 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.6 + Time prior to 1st pass: 1.6 - Time after variat. SCF: 22.2 - Time prior to 1st pass: 22.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9738579960 -2.97D+00 5.73D-03 1.54D-03 22.2 - d= 0,ls=0.0,diis 2 -2.9740952139 -2.37D-04 1.22D-03 2.98D-05 22.2 - d= 0,ls=0.0,diis 3 -2.9741004963 -5.28D-06 1.85D-04 5.54D-07 22.2 - d= 0,ls=0.0,diis 4 -2.9741005733 -7.70D-08 5.05D-06 4.65D-10 22.3 + d= 0,ls=0.0,diis 1 -2.9738579959 -2.97D+00 5.73D-03 1.54D-03 1.6 + d= 0,ls=0.0,diis 2 -2.9740952138 -2.37D-04 1.22D-03 2.98D-05 1.6 + d= 0,ls=0.0,diis 3 -2.9741004963 -5.28D-06 1.85D-04 5.54D-07 1.6 + d= 0,ls=0.0,diis 4 -2.9741005733 -7.70D-08 5.05D-06 4.65D-10 1.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.974100573304 - One electron energy = -3.896354770960 - Coulomb energy = 2.071093124222 - Exchange-Corr. energy = -1.148838926565 + Total DFT energy = -2.974100573292 + One electron energy = -3.896354770943 + Coulomb energy = 2.071093124208 + Exchange-Corr. energy = -1.148838926557 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999955191 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-9.767621D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.511832 1 He s 2 0.288027 1 He s 4 0.251126 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.990640D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.528677 1 He s 3 -1.164547 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.280290D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.195424 1 He s 2 -1.628174 1 He s 4 -0.877697 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.767183D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.933927 1 He s 1 -1.566345 1 He s 3 -1.158243 1 He s 4 0.376405 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 1.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6740,12 +9546,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN I RPA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -6757,7 +9563,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6772,7 +9578,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6781,18 +9587,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN1RPA Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -6801,84 +9601,162 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.6 + Time prior to 1st pass: 1.6 - Time after variat. SCF: 22.3 - Time prior to 1st pass: 22.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -3.0113406495 -3.01D+00 6.41D-03 1.86D-03 22.3 - d= 0,ls=0.0,diis 2 -3.0116310059 -2.90D-04 1.39D-03 3.79D-05 22.3 - d= 0,ls=0.0,diis 3 -3.0116377216 -6.72D-06 2.07D-04 6.90D-07 22.4 - d= 0,ls=0.0,diis 4 -3.0116378174 -9.57D-08 5.43D-06 5.52D-10 22.4 + d= 0,ls=0.0,diis 1 -3.0113406493 -3.01D+00 6.41D-03 1.86D-03 1.6 + d= 0,ls=0.0,diis 2 -3.0116310057 -2.90D-04 1.39D-03 3.79D-05 1.6 + d= 0,ls=0.0,diis 3 -3.0116377216 -6.72D-06 2.07D-04 6.90D-07 1.6 + d= 0,ls=0.0,diis 4 -3.0116378173 -9.57D-08 5.43D-06 5.52D-10 1.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -3.011637817356 - One electron energy = -3.897373282314 - Coulomb energy = 2.073238044125 - Exchange-Corr. energy = -1.187502579167 + Total DFT energy = -3.011637817344 + One electron energy = -3.897373282264 + Coulomb energy = 2.073238044044 + Exchange-Corr. energy = -1.187502579123 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999955739 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-9.957371D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.512874 1 He s 2 0.288187 1 He s 4 0.249590 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.834781D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.528490 1 He s 3 -1.162876 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.262199D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.196013 1 He s 2 -1.628071 1 He s 4 -0.878432 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.765307D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.933982 1 He s 1 -1.566345 1 He s 3 -1.158345 1 He s 4 0.376472 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 T F F F F 1.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6896,12 +9774,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN II Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -6913,7 +9791,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6928,7 +9806,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6937,18 +9815,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN2 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -6957,84 +9829,162 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.7 + Time prior to 1st pass: 1.7 - Time after variat. SCF: 22.4 - Time prior to 1st pass: 22.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9738579960 -2.97D+00 5.73D-03 1.54D-03 22.4 - d= 0,ls=0.0,diis 2 -2.9740952139 -2.37D-04 1.22D-03 2.98D-05 22.5 - d= 0,ls=0.0,diis 3 -2.9741004963 -5.28D-06 1.85D-04 5.54D-07 22.5 - d= 0,ls=0.0,diis 4 -2.9741005733 -7.70D-08 5.05D-06 4.65D-10 22.5 + d= 0,ls=0.0,diis 1 -2.9738579959 -2.97D+00 5.73D-03 1.54D-03 1.7 + d= 0,ls=0.0,diis 2 -2.9740952138 -2.37D-04 1.22D-03 2.98D-05 1.7 + d= 0,ls=0.0,diis 3 -2.9741004963 -5.28D-06 1.85D-04 5.54D-07 1.7 + d= 0,ls=0.0,diis 4 -2.9741005733 -7.70D-08 5.05D-06 4.65D-10 1.7 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.974100573304 - One electron energy = -3.896354770960 - Coulomb energy = 2.071093124222 - Exchange-Corr. energy = -1.148838926565 + Total DFT energy = -2.974100573292 + One electron energy = -3.896354770943 + Coulomb energy = 2.071093124208 + Exchange-Corr. energy = -1.148838926557 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999955191 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-9.767621D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.511832 1 He s 2 0.288027 1 He s 4 0.251126 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.990640D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.528677 1 He s 3 -1.164547 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.280290D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.195424 1 He s 2 -1.628174 1 He s 4 -0.877697 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.767183D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.933927 1 He s 1 -1.566345 1 He s 3 -1.158243 1 He s 4 0.376405 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 T F F F F 1.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7052,12 +10002,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN III Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -7069,7 +10019,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7084,7 +10034,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7093,18 +10043,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN3 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -7113,84 +10057,162 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.7 + Time prior to 1st pass: 1.7 - Time after variat. SCF: 22.5 - Time prior to 1st pass: 22.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9738579960 -2.97D+00 5.73D-03 1.54D-03 22.6 - d= 0,ls=0.0,diis 2 -2.9740952139 -2.37D-04 1.22D-03 2.98D-05 22.6 - d= 0,ls=0.0,diis 3 -2.9741004963 -5.28D-06 1.85D-04 5.54D-07 22.6 - d= 0,ls=0.0,diis 4 -2.9741005733 -7.70D-08 5.05D-06 4.65D-10 22.7 + d= 0,ls=0.0,diis 1 -2.9738579959 -2.97D+00 5.73D-03 1.54D-03 1.7 + d= 0,ls=0.0,diis 2 -2.9740952138 -2.37D-04 1.22D-03 2.98D-05 1.7 + d= 0,ls=0.0,diis 3 -2.9741004963 -5.28D-06 1.85D-04 5.54D-07 1.7 + d= 0,ls=0.0,diis 4 -2.9741005733 -7.70D-08 5.05D-06 4.65D-10 1.7 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.974100573304 - One electron energy = -3.896354770960 - Coulomb energy = 2.071093124222 - Exchange-Corr. energy = -1.148838926565 + Total DFT energy = -2.974100573292 + One electron energy = -3.896354770943 + Coulomb energy = 2.071093124208 + Exchange-Corr. energy = -1.148838926557 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999955191 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-9.767621D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.511832 1 He s 2 0.288027 1 He s 4 0.251126 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.990640D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.528677 1 He s 3 -1.164547 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.280290D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.195424 1 He s 2 -1.628174 1 He s 4 -0.877697 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.767183D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.933927 1 He s 1 -1.566345 1 He s 3 -1.158243 1 He s 4 0.376405 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 T F F F F 1.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7208,12 +10230,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN IV Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -7225,7 +10247,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7240,7 +10262,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7249,18 +10271,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN4 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -7269,84 +10285,162 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.7 + Time prior to 1st pass: 1.7 - Time after variat. SCF: 22.7 - Time prior to 1st pass: 22.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9738579960 -2.97D+00 5.73D-03 1.54D-03 22.7 - d= 0,ls=0.0,diis 2 -2.9740952139 -2.37D-04 1.22D-03 2.98D-05 22.7 - d= 0,ls=0.0,diis 3 -2.9741004963 -5.28D-06 1.85D-04 5.54D-07 22.8 - d= 0,ls=0.0,diis 4 -2.9741005733 -7.70D-08 5.05D-06 4.65D-10 22.8 + d= 0,ls=0.0,diis 1 -2.9738579959 -2.97D+00 5.73D-03 1.54D-03 1.7 + d= 0,ls=0.0,diis 2 -2.9740952138 -2.37D-04 1.22D-03 2.98D-05 1.7 + d= 0,ls=0.0,diis 3 -2.9741004963 -5.28D-06 1.85D-04 5.54D-07 1.8 + d= 0,ls=0.0,diis 4 -2.9741005733 -7.70D-08 5.05D-06 4.65D-10 1.8 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.974100573304 - One electron energy = -3.896354770960 - Coulomb energy = 2.071093124222 - Exchange-Corr. energy = -1.148838926565 + Total DFT energy = -2.974100573292 + One electron energy = -3.896354770943 + Coulomb energy = 2.071093124208 + Exchange-Corr. energy = -1.148838926557 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999955191 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-9.767621D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.511832 1 He s 2 0.288027 1 He s 4 0.251126 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.990640D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.528677 1 He s 3 -1.164547 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.280290D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.195424 1 He s 2 -1.628174 1 He s 4 -0.877697 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.767183D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.933927 1 He s 1 -1.566345 1 He s 3 -1.158243 1 He s 4 0.376405 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 T F T T F 1.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7364,12 +10458,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local + Hartree-Fock (Exact) Exchange 1.000 VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -7381,7 +10475,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7396,7 +10490,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7405,18 +10499,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN5 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -7425,84 +10513,162 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.8 + Time prior to 1st pass: 1.8 - Time after variat. SCF: 22.8 - Time prior to 1st pass: 22.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9738579960 -2.97D+00 5.73D-03 1.54D-03 22.8 - d= 0,ls=0.0,diis 2 -2.9740952139 -2.37D-04 1.22D-03 2.98D-05 22.8 - d= 0,ls=0.0,diis 3 -2.9741004963 -5.28D-06 1.85D-04 5.54D-07 22.9 - d= 0,ls=0.0,diis 4 -2.9741005733 -7.70D-08 5.05D-06 4.65D-10 22.9 + d= 0,ls=0.0,diis 1 -2.9738579959 -2.97D+00 5.73D-03 1.54D-03 1.8 + d= 0,ls=0.0,diis 2 -2.9740952138 -2.37D-04 1.22D-03 2.98D-05 1.8 + d= 0,ls=0.0,diis 3 -2.9741004963 -5.28D-06 1.85D-04 5.54D-07 1.8 + d= 0,ls=0.0,diis 4 -2.9741005733 -7.70D-08 5.05D-06 4.65D-10 1.8 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.974100573304 - One electron energy = -3.896354770960 - Coulomb energy = 2.071093124222 - Exchange-Corr. energy = -1.148838926565 + Total DFT energy = -2.974100573292 + One electron energy = -3.896354770943 + Coulomb energy = 2.071093124208 + Exchange-Corr. energy = -1.148838926557 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999955191 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-9.767621D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.511832 1 He s 2 0.288027 1 He s 4 0.251126 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.990640D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.528677 1 He s 3 -1.164547 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.280290D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.195424 1 He s 2 -1.628174 1 He s 4 -0.877697 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.767183D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.933927 1 He s 1 -1.566345 1 He s 3 -1.158243 1 He s 4 0.376405 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7520,12 +10686,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -7537,7 +10703,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7552,7 +10718,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7561,18 +10727,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PW91 LDA Correlation (JP Perdew, Y Wang, Phys.Rev.B 45, 13244 (1992) doi:10.1103/PhysRevB.45.13244) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -7581,84 +10741,162 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.8 + Time prior to 1st pass: 1.8 - Time after variat. SCF: 22.9 - Time prior to 1st pass: 22.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9734612510 -2.97D+00 5.66D-03 1.50D-03 22.9 - d= 0,ls=0.0,diis 2 -2.9736928148 -2.32D-04 1.21D-03 2.91D-05 23.0 - d= 0,ls=0.0,diis 3 -2.9736979745 -5.16D-06 1.83D-04 5.42D-07 23.0 - d= 0,ls=0.0,diis 4 -2.9736980499 -7.53D-08 4.97D-06 4.52D-10 23.0 + d= 0,ls=0.0,diis 1 -2.9734612509 -2.97D+00 5.66D-03 1.50D-03 1.8 + d= 0,ls=0.0,diis 2 -2.9736928146 -2.32D-04 1.21D-03 2.91D-05 1.8 + d= 0,ls=0.0,diis 3 -2.9736979745 -5.16D-06 1.83D-04 5.42D-07 1.8 + d= 0,ls=0.0,diis 4 -2.9736980499 -7.53D-08 4.97D-06 4.52D-10 1.8 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.973698049874 - One electron energy = -3.896236090184 - Coulomb energy = 2.070844332159 - Exchange-Corr. energy = -1.148306291849 + Total DFT energy = -2.973698049862 + One electron energy = -3.896236090166 + Coulomb energy = 2.070844332143 + Exchange-Corr. energy = -1.148306291840 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999955139 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-9.765319D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.511756 1 He s 2 0.287986 1 He s 4 0.251272 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.990557D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.528674 1 He s 3 -1.164664 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.280451D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.195385 1 He s 2 -1.628189 1 He s 4 -0.877662 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.767206D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.933921 1 He s 1 -1.566346 1 He s 3 -1.158234 1 He s 4 0.376401 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 T T F F F 1.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7676,12 +10914,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -7693,7 +10931,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7708,7 +10946,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7717,18 +10955,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B97 Correlation (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -7737,84 +10969,162 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.8 + Time prior to 1st pass: 1.8 - Time after variat. SCF: 23.0 - Time prior to 1st pass: 23.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9151469134 -2.92D+00 5.00D-03 7.07D-04 23.1 - d= 0,ls=0.0,diis 2 -2.9152561660 -1.09D-04 1.38D-03 2.87D-05 23.1 - d= 0,ls=0.0,diis 3 -2.9152608645 -4.70D-06 6.43D-05 7.60D-08 23.2 - d= 0,ls=0.0,diis 4 -2.9152608725 -7.98D-09 5.18D-07 3.24D-12 23.3 + d= 0,ls=0.0,diis 1 -2.9151472237 -2.92D+00 5.00D-03 7.06D-04 1.9 + d= 0,ls=0.0,diis 2 -2.9152564458 -1.09D-04 1.38D-03 2.87D-05 1.9 + d= 0,ls=0.0,diis 3 -2.9152608643 -4.42D-06 6.54D-05 7.78D-08 1.9 + d= 0,ls=0.0,diis 4 -2.9152608726 -8.23D-09 4.30D-07 2.23D-12 1.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.915260872529 - One electron energy = -3.892125055191 - Coulomb energy = 2.062381858510 - Exchange-Corr. energy = -1.085517675847 + Total DFT energy = -2.915260872574 + One electron energy = -3.892125104895 + Coulomb energy = 2.062381962800 + Exchange-Corr. energy = -1.085517730479 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999954383 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-9.551058D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.512968 1 He s 2 0.285267 1 He s 4 0.253383 1 He s - - Vector 2 Occ=0.000000D+00 E= 5.249016D-01 + + Vector 2 Occ=0.000000D+00 E= 5.249015D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.526857 1 He s 3 -1.162861 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.302808D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.196555 1 He s 2 -1.630162 1 He s 4 -0.880257 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.771713D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.932614 1 He s 1 -1.566468 1 He s 3 -1.157289 1 He s 4 0.376301 1 He s + - - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 T T F F F 1.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7832,12 +11142,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997-1 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -7849,7 +11159,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7864,7 +11174,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7873,18 +11183,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B97-1 Correlation (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -7893,84 +11197,162 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.9 + Time prior to 1st pass: 1.9 - Time after variat. SCF: 23.3 - Time prior to 1st pass: 23.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9072385774 -2.91D+00 5.16D-03 8.05D-04 23.4 - d= 0,ls=0.0,diis 2 -2.9073463686 -1.08D-04 1.45D-03 3.17D-05 23.4 - d= 0,ls=0.0,diis 3 -2.9073514292 -5.06D-06 7.27D-05 7.90D-08 23.5 - d= 0,ls=0.0,diis 4 -2.9073514391 -9.87D-09 2.50D-07 1.07D-12 23.6 + d= 0,ls=0.0,diis 1 -2.9072389916 -2.91D+00 5.16D-03 8.04D-04 1.9 + d= 0,ls=0.0,diis 2 -2.9073467418 -1.08D-04 1.45D-03 3.17D-05 1.9 + d= 0,ls=0.0,diis 3 -2.9073514289 -4.69D-06 7.42D-05 8.17D-08 1.9 + d= 0,ls=0.0,diis 4 -2.9073514391 -1.03D-08 4.29D-07 1.81D-12 1.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.907351439077 - One electron energy = -3.891626272084 - Coulomb energy = 2.061382986173 - Exchange-Corr. energy = -1.077108153166 + Total DFT energy = -2.907351439142 + One electron energy = -3.891626348844 + Coulomb energy = 2.061383147438 + Exchange-Corr. energy = -1.077108237735 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999954420 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-9.528966D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.513596 1 He s 2 0.284730 1 He s 4 0.253284 1 He s - - Vector 2 Occ=0.000000D+00 E= 5.291108D-01 + + Vector 2 Occ=0.000000D+00 E= 5.291105D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.526439 1 He s 3 -1.161972 1 He s - + 4 1.526440 1 He s 3 -1.161973 1 He s + Vector 3 Occ=0.000000D+00 E= 3.305391D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.196953 1 He s 2 -1.630500 1 He s 4 -0.881006 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.772356D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.932396 1 He s 1 -1.566489 1 He s 3 -1.157147 1 He s 4 0.376306 1 He s + - - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 T T F F F 1.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7988,12 +11370,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -8005,7 +11387,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8020,7 +11402,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8029,18 +11411,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 LYP Correlation (C Lee, W Yang, RG Parr, Phys.Rev.B 37, 785 (1988) doi:10.1103/PhysRevB.37.785) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -8049,83 +11425,161 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.0 + Time prior to 1st pass: 2.0 - Time after variat. SCF: 23.6 - Time prior to 1st pass: 23.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9048008698 -2.90D+00 9.29D-04 1.56D-04 23.6 - d= 0,ls=0.0,diis 2 -2.9048125441 -1.17D-05 7.69D-05 8.80D-07 23.6 - d= 0,ls=0.0,diis 3 -2.9048126096 -6.55D-08 7.47D-06 1.44D-09 23.6 + d= 0,ls=0.0,diis 1 -2.9048008698 -2.90D+00 9.29D-04 1.56D-04 2.0 + d= 0,ls=0.0,diis 2 -2.9048125441 -1.17D-05 7.69D-05 8.80D-07 2.0 + d= 0,ls=0.0,diis 3 -2.9048126096 -6.55D-08 7.47D-06 1.44D-09 2.0 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.904812609615 - One electron energy = -3.888243390649 - Coulomb energy = 2.054411865427 - Exchange-Corr. energy = -1.070981084393 + Total DFT energy = -2.904812609603 + One electron energy = -3.888243390668 + Coulomb energy = 2.054411865488 + Exchange-Corr. energy = -1.070981084423 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999950815 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-9.499507D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.503520 1 He s 2 0.287094 1 He s 4 0.263074 1 He s - + Vector 2 Occ=0.000000D+00 E= 5.019021D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.529501 1 He s 3 -1.176002 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.302682D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.191657 1 He s 2 -1.629130 1 He s 4 -0.872943 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.770315D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.933299 1 He s 1 -1.566381 1 He s 3 -1.157446 1 He s 4 0.375950 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 T F F F F 1.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8143,12 +11597,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -8160,7 +11614,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8175,7 +11629,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8184,18 +11638,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew81 Correlation (JP Perdew, A Zunger, Phys.Rev. B 23, 5048 (1981) doi:10.1103/PhysRevB.23.5048) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -8204,84 +11652,163 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.0 + Time prior to 1st pass: 2.0 - Time after variat. SCF: 23.7 - Time prior to 1st pass: 23.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9732676152 -2.97D+00 5.57D-03 1.43D-03 23.7 - d= 0,ls=0.0,diis 2 -2.9734885821 -2.21D-04 1.19D-03 2.80D-05 23.7 - d= 0,ls=0.0,diis 3 -2.9734935569 -4.97D-06 1.80D-04 5.24D-07 23.7 - d= 0,ls=0.0,diis 4 -2.9734936297 -7.28D-08 4.71D-06 4.17D-10 23.7 + d= 0,ls=0.0,diis 1 -2.9732676151 -2.97D+00 5.57D-03 1.43D-03 2.0 + d= 0,ls=0.0,diis 2 -2.9734885820 -2.21D-04 1.19D-03 2.80D-05 2.0 + d= 0,ls=0.0,diis 3 -2.9734935568 -4.97D-06 1.80D-04 5.24D-07 2.0 + d= 0,ls=0.0,diis 4 -2.9734936296 -7.28D-08 4.71D-06 4.17D-10 2.0 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.973493629655 - One electron energy = -3.896001835266 - Coulomb energy = 2.070354458637 - Exchange-Corr. energy = -1.147846253026 + Total DFT energy = -2.973493629644 + One electron energy = -3.896001835247 + Coulomb energy = 2.070354458622 + Exchange-Corr. energy = -1.147846253018 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999955060 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-9.763723D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.511709 1 He s 2 0.287843 1 He s 4 0.251494 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.989795D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.528643 1 He s 3 -1.164804 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.280420D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.195328 1 He s 2 -1.628218 1 He s 4 -0.877653 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.767214D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.933917 1 He s 1 -1.566345 1 He s 3 -1.158221 1 He s 4 0.376398 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + perdew86 is a nonlocal functional; adding perdew81 local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 T F F F F 1.000000 0.000000 + 4 F T F F F 1.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8299,12 +11826,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -8316,7 +11844,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8331,7 +11859,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8340,18 +11868,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew86 Correlation (JP Perdew, Phys.Rev. B 33, 8822 (1986) doi:10.1103/PhysRevB.33.8822) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -8360,84 +11882,163 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.0 + Time prior to 1st pass: 2.0 - Time after variat. SCF: 23.7 - Time prior to 1st pass: 23.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9049082053 -2.90D+00 5.50D-03 2.71D-03 23.8 - d= 0,ls=0.0,diis 2 -2.9050399931 -1.32D-04 1.39D-03 4.27D-05 23.8 - d= 0,ls=0.0,diis 3 -2.9050452325 -5.24D-06 2.00D-04 4.89D-07 23.8 - d= 0,ls=0.0,diis 4 -2.9050453146 -8.21D-08 4.79D-07 6.15D-12 23.8 + d= 0,ls=0.0,diis 1 -2.9049082053 -2.90D+00 5.50D-03 2.71D-03 2.0 + d= 0,ls=0.0,diis 2 -2.9050399930 -1.32D-04 1.39D-03 4.27D-05 2.0 + d= 0,ls=0.0,diis 3 -2.9050452325 -5.24D-06 2.00D-04 4.89D-07 2.0 + d= 0,ls=0.0,diis 4 -2.9050453146 -8.21D-08 4.79D-07 6.15D-12 2.0 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.905045314633 - One electron energy = -3.889163051542 - Coulomb energy = 2.056505562728 - Exchange-Corr. energy = -1.072387825818 + Total DFT energy = -2.905045314621 + One electron energy = -3.889163051518 + Coulomb energy = 2.056505562700 + Exchange-Corr. energy = -1.072387825803 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999954236 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-9.497090D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.515035 1 He s 2 0.283269 1 He s 4 0.253793 1 He s - + Vector 2 Occ=0.000000D+00 E= 5.279921D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.528224 1 He s 3 -1.167613 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.309597D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.194069 1 He s 2 -1.632141 1 He s 4 -0.877932 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.774619D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.931271 1 He s 1 -1.566601 1 He s 3 -1.156302 1 He s 4 0.375906 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + perdew91 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 1.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8455,12 +12056,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -8472,7 +12074,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8487,7 +12089,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8496,18 +12098,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew91 Correlation (JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, C. Fiolhais, Phys.Rev. B 46, 6671 (1992) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -8516,84 +12112,162 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.1 + Time prior to 1st pass: 2.1 - Time after variat. SCF: 23.8 - Time prior to 1st pass: 23.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9069360769 -2.91D+00 5.61D-03 2.57D-03 23.9 - d= 0,ls=0.0,diis 2 -2.9070795254 -1.43D-04 1.37D-03 4.29D-05 23.9 - d= 0,ls=0.0,diis 3 -2.9070847759 -5.25D-06 1.59D-04 3.21D-07 24.0 - d= 0,ls=0.0,diis 4 -2.9070848271 -5.12D-08 6.49D-07 1.52D-11 24.0 + d= 0,ls=0.0,diis 1 -2.9069360768 -2.91D+00 5.61D-03 2.57D-03 2.1 + d= 0,ls=0.0,diis 2 -2.9070795254 -1.43D-04 1.37D-03 4.29D-05 2.1 + d= 0,ls=0.0,diis 3 -2.9070847759 -5.25D-06 1.59D-04 3.21D-07 2.1 + d= 0,ls=0.0,diis 4 -2.9070848271 -5.12D-08 6.49D-07 1.52D-11 2.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.907084827082 - One electron energy = -3.890912387381 - Coulomb energy = 2.060024076778 - Exchange-Corr. energy = -1.076196516479 + Total DFT energy = -2.907084827070 + One electron energy = -3.890912387378 + Coulomb energy = 2.060024076796 + Exchange-Corr. energy = -1.076196516488 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999954577 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-9.487576D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.514473 1 He s 2 0.284693 1 He s 4 0.252847 1 He s - + Vector 2 Occ=0.000000D+00 E= 5.258341D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.529465 1 He s 3 -1.169481 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.310413D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.193152 1 He s 2 -1.631726 1 He s 4 -0.876082 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.774463D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.931441 1 He s 1 -1.566586 1 He s 3 -1.156404 1 He s 4 0.375810 1 He s + - - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 T T F F F 1.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8611,12 +12285,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + OP_Becke88 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -8628,7 +12302,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8643,7 +12317,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8652,18 +12326,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 OP Correlation (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -8672,88 +12340,166 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.1 + Time prior to 1st pass: 2.1 - Time after variat. SCF: 24.0 - Time prior to 1st pass: 24.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 + Heap Space remaining (MW): 13.07 13069756 Stack Space remaining (MW): 13.11 13107074 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9128102369 -2.91D+00 4.43D-03 6.56D-04 24.1 - d= 0,ls=0.0,diis 2 -2.9129035488 -9.33D-05 1.09D-03 2.05D-05 24.1 - d= 0,ls=0.0,diis 3 -2.9129067210 -3.17D-06 6.19D-05 7.14D-08 24.1 - d= 0,ls=0.0,diis 4 -2.9129067286 -7.61D-09 7.69D-07 7.11D-12 24.1 + d= 0,ls=0.0,diis 1 -2.9128102369 -2.91D+00 4.43D-03 6.56D-04 2.1 + d= 0,ls=0.0,diis 2 -2.9129035488 -9.33D-05 1.09D-03 2.05D-05 2.1 + d= 0,ls=0.0,diis 3 -2.9129067210 -3.17D-06 6.19D-05 7.14D-08 2.1 + d= 0,ls=0.0,diis 4 -2.9129067286 -7.61D-09 7.69D-07 7.11D-12 2.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.912906728568 - One electron energy = -3.891854705707 - Coulomb energy = 2.061803348092 - Exchange-Corr. energy = -1.082855370953 + Total DFT energy = -2.912906728556 + One electron energy = -3.891854705705 + Coulomb energy = 2.061803348110 + Exchange-Corr. energy = -1.082855370962 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999953946 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-9.485849D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.511529 1 He s 2 0.285825 1 He s 4 0.254592 1 He s - + Vector 2 Occ=0.000000D+00 E= 5.219111D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.529054 1 He s 3 -1.169086 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.307965D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.193558 1 He s 2 -1.629883 1 He s 4 -0.876177 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.771655D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.932826 1 He s 1 -1.566445 1 He s 3 -1.157339 1 He s 4 0.376085 1 He s + - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 T T F F F 1.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -8767,12 +12513,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + OPTC Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -8784,7 +12530,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8799,7 +12545,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8808,18 +12554,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -8828,92 +12568,215 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.1 + Time prior to 1st pass: 2.1 - Time after variat. SCF: 24.1 - Time prior to 1st pass: 24.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8938211807 -2.89D+00 2.04D-02 2.97D-02 24.2 - d= 0,ls=0.0,diis 2 -2.8901915481 3.63D-03 4.05D-03 3.87D-04 24.3 - d= 0,ls=0.0,diis 3 -2.8895947554 5.97D-04 7.48D-04 9.41D-06 24.4 - d= 0,ls=0.0,diis 4 -2.8895122286 8.25D-05 3.20D-05 1.42D-08 24.4 - d= 0,ls=0.0,diis 5 -2.8895083716 3.86D-06 2.38D-08 2.78D-14 24.5 - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 6 -2.8895083794 -7.83D-09 7.48D-11 1.51D-19 24.6 + d= 0,ls=0.0,diis 1 -2.8938211807 -2.89D+00 1.80D-03 1.38D-04 2.2 + 1.80D-03 1.38D-04 + d= 0,ls=0.0,diis 2 -2.8938697913 -4.86D-05 4.34D-04 3.39D-06 2.2 + 4.34D-04 3.39D-06 + d= 0,ls=0.0,diis 3 -2.8938716716 -1.88D-06 3.10D-05 1.24D-08 2.2 + 3.10D-05 1.24D-08 + d= 0,ls=0.0,diis 4 -2.8938716793 -7.70D-09 1.22D-07 4.11D-13 2.2 + 1.22D-07 4.11D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.889508379386 - One electron energy = -3.841722531117 - Coulomb energy = 1.968841900256 - Exchange-Corr. energy = -1.016627748524 + Total DFT energy = -2.893871679327 + One electron energy = -3.889152186872 + Coulomb energy = 2.056307029417 + Exchange-Corr. energy = -1.061026521872 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 1.999999931758 + Numeric. integr. density = 1.999999953037 - Total iterative time = 0.5s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-8.425845D-01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.7D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.390873D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.482413 1 He s 4 0.309799 1 He s - 2 0.268658 1 He s - - Vector 2 Occ=0.000000D+00 E= 5.497982D-01 + 3 0.510880 1 He s 2 0.284456 1 He s + 4 0.257089 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.275808D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.525717 1 He s 3 -1.210650 1 He s - - Vector 3 Occ=0.000000D+00 E= 3.383520D+00 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.8D-01 + 4 1.529125 1 He s 3 -1.171690 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.315580D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.178425 1 He s 2 -1.632542 1 He s - 4 -0.864493 1 He s - - Vector 4 Occ=0.000000D+00 E= 1.776587D+01 + 3 2.192499 1 He s 2 -1.630473 1 He s + 4 -0.875380 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.772923D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.933100 1 He s 1 -1.566244 1 He s - 3 -1.155692 1 He s 4 0.375252 1 He s + 2 1.932537 1 He s 1 -1.566461 1 He s + 3 -1.157000 1 He s 4 0.375954 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.390873D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.510880 1 He s 2 0.284456 1 He s + 4 0.257089 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.275808D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.529125 1 He s 3 -1.171690 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.315580D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.192499 1 He s 2 -1.630473 1 He s + 4 -0.875380 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.772923D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.932537 1 He s 1 -1.566461 1 He s + 3 -1.157000 1 He s 4 0.375954 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 T T F F F 1.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -8927,12 +12790,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Filatov Thiel 1997 Method C Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -8944,7 +12807,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8959,7 +12822,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8968,18 +12831,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 FT97 Correlation (M Filatov, W Thiel, Int.J.Quant.Chem. 62, 603 (1997) doi:10.1002/(SICI)1097-461X(1997)62:6<603::AID-QUA4>3.0.CO;2-#) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -8988,88 +12845,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.2 + Time prior to 1st pass: 2.2 - Time after variat. SCF: 24.6 - Time prior to 1st pass: 24.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9072743086 -2.91D+00 1.14D-02 4.22D-03 24.7 - d= 0,ls=0.0,diis 2 -2.9076223858 -3.48D-04 2.16D-03 8.20D-05 24.7 - d= 0,ls=0.0,diis 3 -2.9076322859 -9.90D-06 1.16D-04 2.52D-07 24.7 - d= 0,ls=0.0,diis 4 -2.9076323235 -3.75D-08 3.00D-06 1.76D-10 24.8 + d= 0,ls=0.0,diis 1 -2.9072743086 -2.91D+00 5.69D-03 1.05D-03 2.2 + 5.69D-03 1.05D-03 + d= 0,ls=0.0,diis 2 -2.9076223858 -3.48D-04 1.08D-03 2.05D-05 2.2 + 1.08D-03 2.05D-05 + d= 0,ls=0.0,diis 3 -2.9076322859 -9.90D-06 5.82D-05 6.30D-08 2.2 + 5.82D-05 6.30D-08 + d= 0,ls=0.0,diis 4 -2.9076323234 -3.75D-08 1.50D-06 4.39D-11 2.2 + 1.50D-06 4.39D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.907632323455 - One electron energy = -3.889938702250 - Coulomb energy = 2.058481293153 - Exchange-Corr. energy = -1.076174914358 + Total DFT energy = -2.907632323443 + One electron energy = -3.889938702248 + Coulomb energy = 2.058481293172 + Exchange-Corr. energy = -1.076174914367 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999956809 - Total iterative time = 0.1s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-9.501555D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.501555D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.525582 1 He s 2 0.276485 1 He s 4 0.246571 1 He s - + Vector 2 Occ=0.000000D+00 E= 5.307316D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.532302 1 He s 3 -1.174672 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.297838D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.186522 1 He s 2 -1.628980 1 He s 4 -0.872669 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.770362D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.935013 1 He s 1 -1.566210 1 He s 3 -1.158699 1 He s 4 0.376367 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.501555D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.525582 1 He s 2 0.276485 1 He s + 4 0.246571 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.307316D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.532302 1 He s 3 -1.174672 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.297838D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.186522 1 He s 2 -1.628980 1 He s + 4 -0.872669 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.770362D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.935013 1 He s 1 -1.566210 1 He s + 3 -1.158699 1 He s 4 0.376367 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -9083,12 +13068,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -9100,7 +13086,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9115,7 +13101,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -9124,18 +13110,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PBE Correlation (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -9144,88 +13124,215 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.3 + Time prior to 1st pass: 2.3 - Time after variat. SCF: 24.8 - Time prior to 1st pass: 24.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9030627567 -2.90D+00 5.51D-03 3.32D-03 24.8 - d= 0,ls=0.0,diis 2 -2.9032114005 -1.49D-04 1.33D-03 4.55D-05 24.8 - d= 0,ls=0.0,diis 3 -2.9032165141 -5.11D-06 1.74D-04 3.85D-07 24.9 - d= 0,ls=0.0,diis 4 -2.9032165757 -6.16D-08 5.52D-07 1.20D-11 24.9 + d= 0,ls=0.0,diis 1 -2.9030627567 -2.90D+00 2.75D-03 8.29D-04 2.3 + 2.75D-03 8.29D-04 + d= 0,ls=0.0,diis 2 -2.9032114005 -1.49D-04 6.66D-04 1.14D-05 2.3 + 6.66D-04 1.14D-05 + d= 0,ls=0.0,diis 3 -2.9032165141 -5.11D-06 8.68D-05 9.62D-08 2.3 + 8.68D-05 9.62D-08 + d= 0,ls=0.0,diis 4 -2.9032165757 -6.16D-08 2.76D-07 2.99D-12 2.3 + 2.76D-07 2.99D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.903216575671 - One electron energy = -3.890360427796 - Coulomb energy = 2.058930672848 - Exchange-Corr. energy = -1.071786820723 + Total DFT energy = -2.903216575659 + One electron energy = -3.890360427793 + Coulomb energy = 2.058930672866 + Exchange-Corr. energy = -1.071786820732 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999954446 - Total iterative time = 0.1s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-9.469294D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.469294D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.514406 1 He s 2 0.284611 1 He s 4 0.253212 1 He s - + Vector 2 Occ=0.000000D+00 E= 5.266763D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.529683 1 He s 3 -1.170390 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.312960D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.192800 1 He s 2 -1.632137 1 He s 4 -0.875633 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.775264D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.931110 1 He s 1 -1.566620 1 He s 3 -1.156181 1 He s 4 0.375725 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.469294D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.514406 1 He s 2 0.284611 1 He s + 4 0.253212 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.266763D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.529683 1 He s 3 -1.170390 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.312960D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.192800 1 He s 2 -1.632137 1 He s + 4 -0.875633 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.775264D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.931110 1 He s 1 -1.566620 1 He s + 3 -1.156181 1 He s 4 0.375725 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 T T F F F 1.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -9239,12 +13346,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + PKZB99 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -9256,7 +13363,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9271,7 +13378,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -9280,18 +13387,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PKZB Correlation (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -9300,88 +13401,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.3 + Time prior to 1st pass: 2.3 - Time after variat. SCF: 24.9 - Time prior to 1st pass: 24.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9083029700 -2.91D+00 5.67D-03 1.84D-03 25.0 - d= 0,ls=0.0,diis 2 -2.9084289053 -1.26D-04 1.38D-03 3.75D-05 25.0 - d= 0,ls=0.0,diis 3 -2.9084338302 -4.92D-06 1.35D-04 2.28D-07 25.1 - d= 0,ls=0.0,diis 4 -2.9084338675 -3.73D-08 1.30D-07 6.63D-13 25.1 + d= 0,ls=0.0,diis 1 -2.9083029700 -2.91D+00 2.84D-03 4.60D-04 2.3 + 2.84D-03 4.60D-04 + d= 0,ls=0.0,diis 2 -2.9084289053 -1.26D-04 6.89D-04 9.39D-06 2.3 + 6.89D-04 9.39D-06 + d= 0,ls=0.0,diis 3 -2.9084338302 -4.92D-06 6.74D-05 5.70D-08 2.3 + 6.74D-05 5.70D-08 + d= 0,ls=0.0,diis 4 -2.9084338675 -3.73D-08 6.49D-08 1.66D-13 2.4 + 6.49D-08 1.66D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.908433867513 - One electron energy = -3.890258413493 - Coulomb energy = 2.058680065731 - Exchange-Corr. energy = -1.076855519750 + Total DFT energy = -2.908433867502 + One electron energy = -3.890258413491 + Coulomb energy = 2.058680065749 + Exchange-Corr. energy = -1.076855519760 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 1.999999954452 + Numeric. integr. density = 1.999999954453 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-9.493389D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.493389D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.514891 1 He s 2 0.283737 1 He s 4 0.253194 1 He s - + Vector 2 Occ=0.000000D+00 E= 5.271975D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.529903 1 He s 3 -1.171149 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.323460D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.191952 1 He s 2 -1.631198 1 He s 4 -0.875189 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.777735D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.932042 1 He s 1 -1.566526 1 He s 3 -1.156805 1 He s 4 0.375877 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.493389D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.514891 1 He s 2 0.283737 1 He s + 4 0.253194 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.271975D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.529903 1 He s 3 -1.171149 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.323460D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.191952 1 He s 2 -1.631198 1 He s + 4 -0.875189 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.777735D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.932042 1 He s 1 -1.566526 1 He s + 3 -1.156805 1 He s 4 0.375877 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + csogga11 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F T F F F 1.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -9395,12 +13624,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + SOGGA11 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -9412,7 +13641,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9427,7 +13656,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -9436,18 +13665,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 SOGGA11 Correlation (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -9456,88 +13679,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.4 + Time prior to 1st pass: 2.4 - Time after variat. SCF: 25.1 - Time prior to 1st pass: 25.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9982321075 -3.00D+00 1.17D-02 2.30D-02 25.2 - d= 0,ls=0.0,diis 2 -2.9998143259 -1.58D-03 3.43D-04 1.66D-05 25.2 - d= 0,ls=0.0,diis 3 -2.9998153534 -1.03D-06 3.85D-05 1.51D-07 25.3 - d= 0,ls=0.0,diis 4 -2.9998153596 -6.16D-09 3.91D-06 2.55D-10 25.3 + d= 0,ls=0.0,diis 1 -2.9982321069 -3.00D+00 5.86D-03 5.75D-03 2.4 + 5.86D-03 5.75D-03 + d= 0,ls=0.0,diis 2 -2.9998143253 -1.58D-03 1.71D-04 4.14D-06 2.4 + 1.71D-04 4.14D-06 + d= 0,ls=0.0,diis 3 -2.9998153534 -1.03D-06 1.93D-05 3.77D-08 2.4 + 1.93D-05 3.77D-08 + d= 0,ls=0.0,diis 4 -2.9998153596 -6.16D-09 1.96D-06 6.38D-11 2.4 + 1.96D-06 6.38D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.999815359578 - One electron energy = -3.906076211891 - Coulomb energy = 2.093083698961 - Exchange-Corr. energy = -1.186822846648 + Total DFT energy = -2.999815359566 + One electron energy = -3.906076211863 + Coulomb energy = 2.093083698913 + Exchange-Corr. energy = -1.186822846616 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999952889 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-9.647854D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.647854D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.490356 1 He s 2 0.306504 1 He s 4 0.257479 1 He s - + Vector 2 Occ=0.000000D+00 E= 5.146162D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.519645 1 He s 3 -1.139469 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.292790D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.215044 1 He s 2 -1.628777 1 He s 4 -0.891658 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.776149D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.930257 1 He s 1 -1.566643 1 He s 3 -1.155119 1 He s 4 0.375870 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.647854D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.490356 1 He s 2 0.306504 1 He s + 4 0.257479 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.146162D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.519645 1 He s 3 -1.139469 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.292790D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.215044 1 He s 2 -1.628777 1 He s + 4 -0.891658 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.776149D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.930257 1 He s 1 -1.566643 1 He s + 3 -1.155119 1 He s 4 0.375870 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + csogga11-x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F T F F F 1.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -9551,12 +13902,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + SOGGA11-X Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -9568,7 +13919,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9583,7 +13934,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -9592,18 +13943,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X Correlation (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -9612,88 +13957,215 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.4 + Time prior to 1st pass: 2.4 - Time after variat. SCF: 25.3 - Time prior to 1st pass: 25.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9871346581 -2.99D+00 1.29D-02 6.07D-03 25.4 - d= 0,ls=0.0,diis 2 -2.9879275709 -7.93D-04 1.38D-03 9.84D-05 25.4 - d= 0,ls=0.0,diis 3 -2.9879383541 -1.08D-05 1.64D-04 2.69D-06 25.5 - d= 0,ls=0.0,diis 4 -2.9879385168 -1.63D-07 1.50D-06 9.18D-11 25.5 + d= 0,ls=0.0,diis 1 -2.9871346579 -2.99D+00 6.43D-03 1.52D-03 2.4 + 6.43D-03 1.52D-03 + d= 0,ls=0.0,diis 2 -2.9879275707 -7.93D-04 6.91D-04 2.46D-05 2.4 + 6.91D-04 2.46D-05 + d= 0,ls=0.0,diis 3 -2.9879383539 -1.08D-05 8.22D-05 6.71D-07 2.4 + 8.22D-05 6.71D-07 + d= 0,ls=0.0,diis 4 -2.9879385166 -1.63D-07 7.51D-07 2.29D-11 2.4 + 7.51D-07 2.29D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.987938516762 - One electron energy = -3.903214255756 - Coulomb energy = 2.085851984467 - Exchange-Corr. energy = -1.170576245474 + Total DFT energy = -2.987938516605 + One electron energy = -3.903214256082 + Coulomb energy = 2.085851985218 + Exchange-Corr. energy = -1.170576245741 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999959453 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-9.689540D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.689540D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.521824 1 He s 2 0.286834 1 He s 4 0.238921 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.919064D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.540607 1 He s 3 -1.186077 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.265099D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.181808 1 He s 2 -1.627164 1 He s 4 -0.860682 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.766617D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.935110 1 He s 1 -1.566124 1 He s 3 -1.157666 1 He s 4 0.374995 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.689540D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.521824 1 He s 2 0.286834 1 He s + 4 0.238921 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.919064D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.540607 1 He s 3 -1.186077 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.265099D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.181808 1 He s 2 -1.627164 1 He s + 4 -0.860682 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.766617D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.935110 1 He s 1 -1.566124 1 He s + 3 -1.157666 1 He s 4 0.374995 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -9707,12 +14179,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + TPSS03 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -9724,7 +14196,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9739,7 +14211,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -9748,18 +14220,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 TPSS Correlation (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -9768,88 +14234,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.5 + Time prior to 1st pass: 2.5 - Time after variat. SCF: 25.5 - Time prior to 1st pass: 25.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9040897068 -2.90D+00 4.95D-03 1.12D-03 25.6 - d= 0,ls=0.0,diis 2 -2.9041785735 -8.89D-05 1.19D-03 2.52D-05 25.6 - d= 0,ls=0.0,diis 3 -2.9041820765 -3.50D-06 1.02D-04 1.30D-07 25.7 - d= 0,ls=0.0,diis 4 -2.9041820981 -2.16D-08 1.47D-07 6.91D-13 25.7 + d= 0,ls=0.0,diis 1 -2.9040897068 -2.90D+00 2.48D-03 2.81D-04 2.5 + 2.48D-03 2.81D-04 + d= 0,ls=0.0,diis 2 -2.9041785735 -8.89D-05 5.93D-04 6.31D-06 2.5 + 5.93D-04 6.31D-06 + d= 0,ls=0.0,diis 3 -2.9041820765 -3.50D-06 5.09D-05 3.24D-08 2.5 + 5.09D-05 3.24D-08 + d= 0,ls=0.0,diis 4 -2.9041820981 -2.16D-08 7.34D-08 1.73D-13 2.5 + 7.34D-08 1.73D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.904182098062 - One electron energy = -3.889527766471 - Coulomb energy = 2.057141880183 - Exchange-Corr. energy = -1.071796211774 + Total DFT energy = -2.904182098050 + One electron energy = -3.889527766468 + Coulomb energy = 2.057141880201 + Exchange-Corr. energy = -1.071796211783 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999953876 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-9.460832D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.460832D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.513615 1 He s 2 0.283576 1 He s 4 0.254786 1 He s - + Vector 2 Occ=0.000000D+00 E= 5.271562D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.529244 1 He s 3 -1.170698 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.310191D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.191812 1 He s 2 -1.629706 1 He s 4 -0.875710 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.761469D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.933314 1 He s 1 -1.566438 1 He s 3 -1.158094 1 He s 4 0.376268 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.460832D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.513615 1 He s 2 0.283576 1 He s + 4 0.254786 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.271562D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.529244 1 He s 3 -1.170698 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.310191D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.191812 1 He s 2 -1.629706 1 He s + 4 -0.875710 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.761469D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.933314 1 He s 1 -1.566438 1 He s + 3 -1.158094 1 He s 4 0.376268 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm05 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F T F F F 1.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -9863,12 +14457,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M05 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -9880,7 +14474,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9895,7 +14489,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -9904,18 +14498,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M05 Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -9924,244 +14512,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.5 + Time prior to 1st pass: 2.5 - Time after variat. SCF: 25.7 - Time prior to 1st pass: 25.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9027405868 -2.90D+00 8.68D-03 3.67D-03 25.8 - d= 0,ls=0.0,diis 2 -2.9029571948 -2.17D-04 1.81D-03 5.73D-05 25.8 - d= 0,ls=0.0,diis 3 -2.9029656816 -8.49D-06 2.93D-04 1.17D-06 25.9 - d= 0,ls=0.0,diis 4 -2.9029658721 -1.90D-07 2.92D-06 1.25D-10 25.9 + d= 0,ls=0.0,diis 1 -2.9027404667 -2.90D+00 4.34D-03 9.18D-04 2.5 + 4.34D-03 9.18D-04 + d= 0,ls=0.0,diis 2 -2.9029570900 -2.17D-04 9.04D-04 1.43D-05 2.5 + 9.04D-04 1.43D-05 + d= 0,ls=0.0,diis 3 -2.9029656821 -8.59D-06 1.46D-04 2.93D-07 2.5 + 1.46D-04 2.93D-07 + d= 0,ls=0.0,diis 4 -2.9029658721 -1.90D-07 1.50D-06 3.22D-11 2.6 + 1.50D-06 3.22D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.902965872100 - One electron energy = -3.890588027583 - Coulomb energy = 2.059527323894 - Exchange-Corr. energy = -1.071905168412 + Total DFT energy = -2.902965872066 + One electron energy = -3.890587982793 + Coulomb energy = 2.059527228427 + Exchange-Corr. energy = -1.071905117700 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999955697 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-9.496678D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.496678D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.520777 1 He s 2 0.278758 1 He s 4 0.249715 1 He s - - Vector 2 Occ=0.000000D+00 E= 5.491535D-01 + + Vector 2 Occ=0.000000D+00 E= 5.491536D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.526842 1 He s 3 -1.162250 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.340141D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.195130 1 He s 2 -1.629982 1 He s 4 -0.881366 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.786115D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.933723 1 He s 1 -1.566263 1 He s 3 -1.157120 1 He s 4 0.376218 1 He s - - - Task times cpu: 0.2s wall: 0.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 1 - No. of electrons : 2 - Alpha electrons : 1 - Beta electrons : 1 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 4 - number of shells: 4 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - He 0.35 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M05-2X Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2.86104912 - - Non-variational initial energy - ------------------------------ - - Total energy = -2.861049 - 1-e energy = -3.886256 - 2-e energy = 1.025207 - HOMO = -0.917921 - LUMO = 0.533533 - - Time after variat. SCF: 25.9 - Time prior to 1st pass: 25.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9011439377 -2.90D+00 6.90D-04 4.72D-04 26.0 - d= 0,ls=0.0,diis 2 -2.9011596717 -1.57D-05 6.22D-05 3.83D-07 26.0 - d= 0,ls=0.0,diis 3 -2.9011597140 -4.23D-08 1.57D-05 4.70D-09 26.0 - d= 0,ls=0.0,diis 4 -2.9011597148 -8.32D-10 3.40D-06 1.44D-10 26.1 - - - Total DFT energy = -2.901159714810 - One electron energy = -3.888269220680 - Coulomb energy = 2.054471602297 - Exchange-Corr. energy = -1.067362096427 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 1.999999950819 - - Total iterative time = 0.2s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-9.483714D-01 + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.496678D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.503889 1 He s 2 0.286261 1 He s - 4 0.263067 1 He s - - Vector 2 Occ=0.000000D+00 E= 5.652461D-01 + 3 0.520777 1 He s 2 0.278758 1 He s + 4 0.249715 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.491536D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.517261 1 He s 3 -1.145659 1 He s - - Vector 3 Occ=0.000000D+00 E= 3.347813D+00 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + 4 1.526842 1 He s 3 -1.162250 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.340141D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.202833 1 He s 2 -1.620473 1 He s - 4 -0.892454 1 He s - - Vector 4 Occ=0.000000D+00 E= 1.748845D+01 + 3 2.195130 1 He s 2 -1.629982 1 He s + 4 -0.881366 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.786115D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.940304 1 He s 1 -1.566033 1 He s - 3 -1.166465 1 He s 4 0.379722 1 He s + 2 1.933723 1 He s 1 -1.566263 1 He s + 3 -1.157120 1 He s 4 0.376218 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm05-2x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F T F F F 1.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -10175,12 +14735,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M05-2X Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -10192,7 +14752,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10207,7 +14767,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10216,18 +14776,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06 Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -10236,88 +14790,492 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.6 + Time prior to 1st pass: 2.6 - Time after variat. SCF: 26.1 - Time prior to 1st pass: 26.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9017933307 -2.90D+00 6.10D-03 2.36D-03 26.2 - d= 0,ls=0.0,diis 2 -2.9019592337 -1.66D-04 1.46D-03 5.26D-05 26.2 - d= 0,ls=0.0,diis 3 -2.9019649917 -5.76D-06 1.02D-04 1.42D-07 26.3 - d= 0,ls=0.0,diis 4 -2.9019650125 -2.08D-08 5.36D-07 3.37D-12 26.4 + d= 0,ls=0.0,diis 1 -2.9011449633 -2.90D+00 3.45D-04 1.18D-04 2.6 + 3.45D-04 1.18D-04 + d= 0,ls=0.0,diis 2 -2.9011606872 -1.57D-05 3.08D-05 9.56D-08 2.6 + 3.08D-05 9.56D-08 + d= 0,ls=0.0,diis 3 -2.9011597139 9.73D-07 9.34D-06 1.56D-09 2.6 + 9.34D-06 1.56D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.901965012514 - One electron energy = -3.892226508836 - Coulomb energy = 2.062702808148 - Exchange-Corr. energy = -1.072441311826 + Total DFT energy = -2.901159713909 + One electron energy = -3.888253493460 + Coulomb energy = 2.054440017620 + Exchange-Corr. energy = -1.067346238069 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999950808 + + Total iterative time = 0.0s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.483764D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.503883 1 He s 2 0.286263 1 He s + 4 0.263073 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.652422D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.517260 1 He s 3 -1.145659 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.347809D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.202834 1 He s 2 -1.620472 1 He s + 4 -0.892455 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.748844D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.940305 1 He s 1 -1.566033 1 He s + 3 -1.166466 1 He s 4 0.379722 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.483764D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.503883 1 He s 2 0.286263 1 He s + 4 0.263073 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.652422D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.517260 1 He s 3 -1.145659 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.347809D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.202834 1 He s 2 -1.620472 1 He s + 4 -0.892455 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.748844D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.940305 1 He s 1 -1.566033 1 He s + 3 -1.166466 1 He s 4 0.379722 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + + Task times cpu: 0.0s wall: 0.0s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm06 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F T F F F 1.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M06 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 2.6 + Time prior to 1st pass: 2.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9017933202 -2.90D+00 3.05D-03 5.90D-04 2.6 + 3.05D-03 5.90D-04 + d= 0,ls=0.0,diis 2 -2.9019592244 -1.66D-04 7.32D-04 1.31D-05 2.6 + 7.32D-04 1.31D-05 + d= 0,ls=0.0,diis 3 -2.9019649917 -5.77D-06 5.12D-05 3.54D-08 2.7 + 5.12D-05 3.54D-08 + d= 0,ls=0.0,diis 4 -2.9019650125 -2.08D-08 2.70D-07 8.52D-13 2.7 + 2.70D-07 8.52D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2.901965012501 + One electron energy = -3.892226506975 + Coulomb energy = 2.062702804231 + Exchange-Corr. energy = -1.072441309756 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999955019 - Total iterative time = 0.3s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-9.494133D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.494133D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.514830 1 He s 2 0.285299 1 He s 4 0.251615 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.886460D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.532712 1 He s 3 -1.176283 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.271414D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.194674 1 He s 2 -1.641253 1 He s 4 -0.872087 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.808638D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.923316 1 He s 1 -1.566949 1 He s 3 -1.146416 1 He s 4 0.372688 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.494133D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.514830 1 He s 2 0.285299 1 He s + 4 0.251615 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.886460D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.532712 1 He s 3 -1.176283 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.271414D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.194674 1 He s 2 -1.641253 1 He s + 4 -0.872087 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.808638D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.923316 1 He s 1 -1.566949 1 He s + 3 -1.146416 1 He s 4 0.372688 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.3s wall: 0.3s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm06-L uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F T F F F 1.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -10331,12 +15289,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M06-L Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -10348,7 +15306,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10363,7 +15321,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10372,18 +15330,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-L Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -10392,88 +15344,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.7 + Time prior to 1st pass: 2.7 - Time after variat. SCF: 26.4 - Time prior to 1st pass: 26.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9006101120 -2.90D+00 1.80D-03 2.11D-03 26.5 - d= 0,ls=0.0,diis 2 -2.9006571422 -4.70D-05 4.63D-04 8.19D-06 26.5 - d= 0,ls=0.0,diis 3 -2.9006578952 -7.53D-07 1.37D-04 2.18D-07 26.6 - d= 0,ls=0.0,diis 4 -2.9006579321 -3.69D-08 1.11D-06 1.71D-11 26.7 + d= 0,ls=0.0,diis 1 -2.9006111148 -2.90D+00 9.02D-04 5.28D-04 2.7 + 9.02D-04 5.28D-04 + d= 0,ls=0.0,diis 2 -2.9006581700 -4.71D-05 2.32D-04 2.05D-06 2.7 + 2.32D-04 2.05D-06 + d= 0,ls=0.0,diis 3 -2.9006578973 2.73D-07 6.59D-05 5.19D-08 2.7 + 6.59D-05 5.19D-08 + d= 0,ls=0.0,diis 4 -2.9006579323 -3.50D-08 1.29D-07 2.09D-12 2.7 + 1.29D-07 2.09D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.900657932057 - One electron energy = -3.886809849157 - Coulomb energy = 2.051617328642 - Exchange-Corr. energy = -1.065465411542 + Total DFT energy = -2.900657932259 + One electron energy = -3.886810761273 + Coulomb energy = 2.051619133406 + Exchange-Corr. energy = -1.065466304392 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999949389 - Total iterative time = 0.3s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-9.467752D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.467752D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.500386 1 He s 2 0.286346 1 He s 4 0.266862 1 He s - - Vector 2 Occ=0.000000D+00 E= 5.609254D-01 + + Vector 2 Occ=0.000000D+00 E= 5.609252D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.507966 1 He s 3 -1.125095 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.293353D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.217032 1 He s 2 -1.625517 1 He s 4 -0.907248 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.762812D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.935580 1 He s 1 -1.566284 1 He s 3 -1.161077 1 He s 4 0.379043 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.467752D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.500386 1 He s 2 0.286346 1 He s + 4 0.266862 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.609252D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.507966 1 He s 3 -1.125095 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.293353D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.217032 1 He s 2 -1.625517 1 He s + 4 -0.907248 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.762812D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.935580 1 He s 1 -1.566284 1 He s + 3 -1.161077 1 He s 4 0.379043 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.3s wall: 0.3s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm06-2x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F T F F F 1.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -10487,12 +15567,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M06-2X Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -10504,7 +15584,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10519,7 +15599,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10528,18 +15608,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-2X Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -10548,88 +15622,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.8 + Time prior to 1st pass: 2.8 - Time after variat. SCF: 26.7 - Time prior to 1st pass: 26.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9003279146 -2.90D+00 3.66D-03 7.21D-03 26.7 - d= 0,ls=0.0,diis 2 -2.9005124955 -1.85D-04 8.39D-04 5.55D-05 26.8 - d= 0,ls=0.0,diis 3 -2.9005159271 -3.43D-06 1.74D-04 3.91D-07 26.9 - d= 0,ls=0.0,diis 4 -2.9005159873 -6.02D-08 1.56D-06 6.40D-11 26.9 + d= 0,ls=0.0,diis 1 -2.9003284260 -2.90D+00 1.83D-03 1.80D-03 2.8 + 1.83D-03 1.80D-03 + d= 0,ls=0.0,diis 2 -2.9005129712 -1.85D-04 4.20D-04 1.39D-05 2.8 + 4.20D-04 1.39D-05 + d= 0,ls=0.0,diis 3 -2.9005159259 -2.95D-06 8.80D-05 9.95D-08 2.8 + 8.80D-05 9.95D-08 + d= 0,ls=0.0,diis 4 -2.9005159874 -6.14D-08 1.04D-06 1.99D-11 2.8 + 1.04D-06 1.99D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.900515987309 - One electron energy = -3.892044092945 - Coulomb energy = 2.062370129874 - Exchange-Corr. energy = -1.070842024237 + Total DFT energy = -2.900515987389 + One electron energy = -3.892044410974 + Coulomb energy = 2.062370786097 + Exchange-Corr. energy = -1.070842362512 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 1.999999953240 + Numeric. integr. density = 1.999999953241 - Total iterative time = 0.3s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-9.473267D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.473267D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.507230 1 He s 2 0.290200 1 He s 4 0.256532 1 He s - - Vector 2 Occ=0.000000D+00 E= 5.412059D-01 + + Vector 2 Occ=0.000000D+00 E= 5.412056D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.522500 1 He s 3 -1.152835 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.299288D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.204081 1 He s 2 -1.632808 1 He s 4 -0.886980 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.782612D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.929490 1 He s 1 -1.566811 1 He s 3 -1.155539 1 He s 4 0.376032 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.473267D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.507230 1 He s 2 0.290200 1 He s + 4 0.256532 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.412056D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.522500 1 He s 3 -1.152835 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.299288D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.204081 1 He s 2 -1.632808 1 He s + 4 -0.886980 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.782612D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.929490 1 He s 1 -1.566811 1 He s + 3 -1.155539 1 He s 4 0.376032 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.3s wall: 0.3s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm06-hf uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F T F F F 1.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -10643,12 +15845,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M06-HF Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -10660,7 +15862,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10675,7 +15877,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10684,18 +15886,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-HF Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -10704,88 +15900,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.8 + Time prior to 1st pass: 2.8 - Time after variat. SCF: 26.9 - Time prior to 1st pass: 26.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9018620155 -2.90D+00 1.99D-02 1.29D-02 27.0 - d= 0,ls=0.0,diis 2 -2.9031069842 -1.24D-03 4.33D-03 3.18D-04 27.1 - d= 0,ls=0.0,diis 3 -2.9031492243 -4.22D-05 1.06D-04 5.18D-07 27.2 - d= 0,ls=0.0,diis 4 -2.9031492870 -6.28D-08 4.40D-06 1.85D-09 27.2 + d= 0,ls=0.0,diis 1 -2.9018606106 -2.90D+00 9.98D-03 3.22D-03 2.8 + 9.98D-03 3.22D-03 + d= 0,ls=0.0,diis 2 -2.9031060024 -1.25D-03 2.17D-03 7.94D-05 2.8 + 2.17D-03 7.94D-05 + d= 0,ls=0.0,diis 3 -2.9031492263 -4.32D-05 5.11D-05 1.28D-07 2.9 + 5.11D-05 1.28D-07 + d= 0,ls=0.0,diis 4 -2.9031492868 -6.05D-08 2.31D-06 4.77D-10 2.9 + 2.31D-06 4.77D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.903149287031 - One electron energy = -3.895780320491 - Coulomb energy = 2.071952407074 - Exchange-Corr. energy = -1.079321373613 + Total DFT energy = -2.903149286811 + One electron energy = -3.895780067731 + Coulomb energy = 2.071951847633 + Exchange-Corr. energy = -1.079321066713 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 1.999999962617 + Numeric. integr. density = 1.999999962616 - Total iterative time = 0.3s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-9.559081D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.559081D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.540996 1 He s 2 0.275940 1 He s 4 0.229434 1 He s - + Vector 2 Occ=0.000000D+00 E= 5.347078D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.542960 1 He s 3 -1.189970 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.294273D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.177195 1 He s 2 -1.635285 1 He s + 3 2.177196 1 He s 2 -1.635285 1 He s 4 -0.859633 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.786963D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.929843 1 He s 1 -1.566614 1 He s 3 -1.153546 1 He s 4 0.373652 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.559081D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.540996 1 He s 2 0.275940 1 He s + 4 0.229434 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.347078D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.542960 1 He s 3 -1.189970 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.294273D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.177196 1 He s 2 -1.635285 1 He s + 4 -0.859633 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.786963D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.929843 1 He s 1 -1.566614 1 He s + 3 -1.153546 1 He s 4 0.373652 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.3s wall: 0.3s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm08-hx uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F T F F F 1.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -10799,12 +16123,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M08-HX Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -10816,7 +16140,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10831,7 +16155,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10840,18 +16164,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M08-HX Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -10860,89 +16178,218 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.9 + Time prior to 1st pass: 2.9 - Time after variat. SCF: 27.2 - Time prior to 1st pass: 27.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9056428952 -2.91D+00 2.19D-02 1.26D-01 27.3 - d= 0,ls=0.0,diis 2 -2.9088504093 -3.21D-03 4.47D-03 5.97D-04 27.3 - d= 0,ls=0.0,diis 3 -2.9088990777 -4.87D-05 5.74D-04 4.26D-05 27.4 - d= 0,ls=0.0,diis 4 -2.9089003375 -1.26D-06 3.26D-05 2.24D-07 27.4 - d= 0,ls=0.0,diis 5 -2.9089003470 -9.50D-09 2.11D-06 9.90D-09 27.4 + d= 0,ls=0.0,diis 1 -2.9056428948 -2.91D+00 1.10D-02 3.15D-02 2.9 + 1.10D-02 3.15D-02 + d= 0,ls=0.0,diis 2 -2.9088504091 -3.21D-03 2.24D-03 1.49D-04 2.9 + 2.24D-03 1.49D-04 + d= 0,ls=0.0,diis 3 -2.9088990774 -4.87D-05 2.87D-04 1.07D-05 2.9 + 2.87D-04 1.07D-05 + d= 0,ls=0.0,diis 4 -2.9089003373 -1.26D-06 1.63D-05 5.61D-08 2.9 + 1.63D-05 5.61D-08 + d= 0,ls=0.0,diis 5 -2.9089003468 -9.50D-09 1.06D-06 2.47D-09 2.9 + 1.06D-06 2.47D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.908900347015 - One electron energy = -3.898596912878 - Coulomb energy = 2.081025895644 - Exchange-Corr. energy = -1.091329329781 + Total DFT energy = -2.908900346769 + One electron energy = -3.898596913372 + Coulomb energy = 2.081025896873 + Exchange-Corr. energy = -1.091329330270 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999964721 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-9.599120D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.599120D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.540986 1 He s 2 0.286152 1 He s 4 0.222901 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.667425D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.555934 1 He s 3 -1.216240 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.380554D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.176706 1 He s 2 -1.663666 1 He s 4 -0.841925 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.849813D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.903798 1 He s 1 -1.568155 1 He s 3 -1.126765 1 He s 4 0.363998 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.599120D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.540986 1 He s 2 0.286152 1 He s + 4 0.222901 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.667425D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.555934 1 He s 3 -1.216240 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.380554D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.176706 1 He s 2 -1.663666 1 He s + 4 -0.841925 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.849813D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.903798 1 He s 1 -1.568155 1 He s + 3 -1.126765 1 He s 4 0.363998 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm08-so uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F T F F F 1.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -10956,12 +16403,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M08-SO Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -10973,7 +16420,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10988,7 +16435,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10997,18 +16444,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M08-SO Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -11017,88 +16458,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.9 + Time prior to 1st pass: 2.9 - Time after variat. SCF: 27.4 - Time prior to 1st pass: 27.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8929496120 -2.89D+00 2.33D-02 2.12D-02 27.5 - d= 0,ls=0.0,diis 2 -2.8946045897 -1.65D-03 4.35D-03 4.26D-04 27.5 - d= 0,ls=0.0,diis 3 -2.8946441633 -3.96D-05 2.75D-04 2.34D-06 27.6 - d= 0,ls=0.0,diis 4 -2.8946443229 -1.60D-07 9.07D-06 4.05D-09 27.6 + d= 0,ls=0.0,diis 1 -2.8929496117 -2.89D+00 1.17D-02 5.30D-03 3.0 + 1.17D-02 5.30D-03 + d= 0,ls=0.0,diis 2 -2.8946045895 -1.65D-03 2.17D-03 1.06D-04 3.0 + 2.17D-03 1.06D-04 + d= 0,ls=0.0,diis 3 -2.8946441631 -3.96D-05 1.37D-04 5.86D-07 3.0 + 1.37D-04 5.86D-07 + d= 0,ls=0.0,diis 4 -2.8946443227 -1.60D-07 4.53D-06 1.01D-09 3.0 + 4.53D-06 1.01D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.894644322937 - One electron energy = -3.890464678791 - Coulomb energy = 2.062152001440 - Exchange-Corr. energy = -1.066331645587 + Total DFT energy = -2.894644322716 + One electron energy = -3.890464679256 + Coulomb energy = 2.062152002560 + Exchange-Corr. energy = -1.066331646020 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999962985 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-9.514094D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.514094D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.547882 1 He s 2 0.269406 1 He s 4 0.228334 1 He s - + Vector 2 Occ=0.000000D+00 E= 5.005192D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.551143 1 He s 3 -1.212548 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.391410D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.162511 1 He s 2 -1.635185 1 He s 4 -0.845072 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.756547D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.930773 1 He s 1 -1.566551 1 He s 3 -1.154406 1 He s 4 0.373659 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.514094D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.547882 1 He s 2 0.269406 1 He s + 4 0.228334 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.005192D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.551143 1 He s 3 -1.212548 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.391410D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.162511 1 He s 2 -1.635185 1 He s + 4 -0.845072 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.756547D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.930773 1 He s 1 -1.566551 1 He s + 3 -1.154406 1 He s 4 0.373659 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm11 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F T F F F 1.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -11112,12 +16681,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M11 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -11129,7 +16698,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11144,7 +16713,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11153,18 +16722,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -11173,88 +16736,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.0 + Time prior to 1st pass: 3.0 - Time after variat. SCF: 27.6 - Time prior to 1st pass: 27.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9234515748 -2.92D+00 2.00D-02 4.18D-02 27.7 - d= 0,ls=0.0,diis 2 -2.9253854440 -1.93D-03 4.70D-03 9.07D-04 27.7 - d= 0,ls=0.0,diis 3 -2.9254492679 -6.38D-05 1.59D-04 3.53D-07 27.7 - d= 0,ls=0.0,diis 4 -2.9254493361 -6.82D-08 7.61D-06 5.93D-09 27.8 + d= 0,ls=0.0,diis 1 -2.9234515743 -2.92D+00 1.00D-02 1.04D-02 3.0 + 1.00D-02 1.04D-02 + d= 0,ls=0.0,diis 2 -2.9253854437 -1.93D-03 2.35D-03 2.27D-04 3.0 + 2.35D-03 2.27D-04 + d= 0,ls=0.0,diis 3 -2.9254492676 -6.38D-05 7.94D-05 8.82D-08 3.0 + 7.94D-05 8.82D-08 + d= 0,ls=0.0,diis 4 -2.9254493358 -6.82D-08 3.80D-06 1.48D-09 3.0 + 3.80D-06 1.48D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.925449336110 - One electron energy = -3.900586488697 - Coulomb energy = 2.082969999132 - Exchange-Corr. energy = -1.107832846546 + Total DFT energy = -2.925449335805 + One electron energy = -3.900586489370 + Coulomb energy = 2.082970000763 + Exchange-Corr. energy = -1.107832847197 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999964061 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-9.695171D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.695171D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.539078 1 He s 2 0.284234 1 He s 4 0.224958 1 He s - + Vector 2 Occ=0.000000D+00 E= 5.144157D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.547754 1 He s 3 -1.196601 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.326015D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.182122 1 He s 2 -1.651175 1 He s 4 -0.854497 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.880904D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.915038 1 He s 1 -1.567525 1 He s 3 -1.138174 1 He s 4 0.368289 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.695171D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.539078 1 He s 2 0.284234 1 He s + 4 0.224958 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.144157D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.547754 1 He s 3 -1.196601 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.326015D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.182122 1 He s 2 -1.651175 1 He s + 4 -0.854497 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.880904D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.915038 1 He s 1 -1.567525 1 He s + 3 -1.138174 1 He s 4 0.368289 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm11-l uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F T F F F 1.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -11268,12 +16959,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M11-L Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -11285,7 +16976,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11300,7 +16991,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11309,18 +17000,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11-L Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -11329,89 +17014,218 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.0 + Time prior to 1st pass: 3.0 - Time after variat. SCF: 27.8 - Time prior to 1st pass: 27.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8381754560 -2.84D+00 4.94D-02 1.22D-01 27.8 - d= 0,ls=0.0,diis 2 -2.8458518669 -7.68D-03 7.95D-03 1.93D-03 27.9 - d= 0,ls=0.0,diis 3 -2.8459996351 -1.48D-04 7.14D-04 4.64D-05 27.9 - d= 0,ls=0.0,diis 4 -2.8460025371 -2.90D-06 6.61D-05 3.89D-07 27.9 - d= 0,ls=0.0,diis 5 -2.8460025758 -3.87D-08 1.69D-06 6.31D-11 28.0 + d= 0,ls=0.0,diis 1 -2.8381754558 -2.84D+00 2.47D-02 3.05D-02 3.0 + 2.47D-02 3.05D-02 + d= 0,ls=0.0,diis 2 -2.8458518668 -7.68D-03 3.97D-03 4.81D-04 3.1 + 3.97D-03 4.81D-04 + d= 0,ls=0.0,diis 3 -2.8459996349 -1.48D-04 3.57D-04 1.16D-05 3.1 + 3.57D-04 1.16D-05 + d= 0,ls=0.0,diis 4 -2.8460025370 -2.90D-06 3.30D-05 9.73D-08 3.1 + 3.30D-05 9.73D-08 + d= 0,ls=0.0,diis 5 -2.8460025757 -3.87D-08 8.44D-07 1.58D-11 3.1 + 8.44D-07 1.58D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.846002575776 - One electron energy = -3.887259658469 - Coulomb energy = 2.067107007811 - Exchange-Corr. energy = -1.025849925117 + Total DFT energy = -2.846002575663 + One electron energy = -3.887259658673 + Coulomb energy = 2.067107008418 + Exchange-Corr. energy = -1.025849925408 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999973683 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-9.652905D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.652905D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.592795 1 He s 2 0.252697 1 He s 4 0.192623 1 He s - + Vector 2 Occ=0.000000D+00 E= 5.242829D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.569069 1 He s 3 -1.240002 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.573584D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.136921 1 He s 2 -1.643526 1 He s 4 -0.821131 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.905589D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.925405 1 He s 1 -1.567082 1 He s 3 -1.150701 1 He s 4 0.372305 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.652905D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.592795 1 He s 2 0.252697 1 He s + 4 0.192623 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.242829D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.569069 1 He s 3 -1.240002 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.573584D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.136921 1 He s 2 -1.643526 1 He s + 4 -0.821131 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.905589D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.925405 1 He s 1 -1.567082 1 He s + 3 -1.150701 1 He s 4 0.372305 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + Bc95 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -11425,12 +17239,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + B95 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -11442,7 +17256,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11457,7 +17271,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11466,18 +17280,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B95 Correlation (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.4708298) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -11486,88 +17294,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.1 + Time prior to 1st pass: 3.1 - Time after variat. SCF: 28.0 - Time prior to 1st pass: 28.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9031180262 -2.90D+00 3.34D-03 2.79D-04 28.0 - d= 0,ls=0.0,diis 2 -2.9031694926 -5.15D-05 8.17D-04 1.04D-05 28.1 - d= 0,ls=0.0,diis 3 -2.9031711987 -1.71D-06 3.76D-05 3.20D-08 28.1 - d= 0,ls=0.0,diis 4 -2.9031712017 -3.04D-09 1.23D-06 2.39D-11 28.2 + d= 0,ls=0.0,diis 1 -2.9031180261 -2.90D+00 1.67D-03 6.98D-05 3.1 + 1.67D-03 6.98D-05 + d= 0,ls=0.0,diis 2 -2.9031694926 -5.15D-05 4.08D-04 2.59D-06 3.1 + 4.08D-04 2.59D-06 + d= 0,ls=0.0,diis 3 -2.9031711987 -1.71D-06 1.88D-05 8.00D-09 3.1 + 1.88D-05 8.00D-09 + d= 0,ls=0.0,diis 4 -2.9031712017 -3.04D-09 6.15D-07 5.97D-12 3.1 + 6.15D-07 5.97D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.903171201742 - One electron energy = -3.890574008314 - Coulomb energy = 2.059155888821 - Exchange-Corr. energy = -1.071753082249 + Total DFT energy = -2.903171201709 + One electron energy = -3.890574008395 + Coulomb energy = 2.059155889011 + Exchange-Corr. energy = -1.071753082325 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999953081 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-9.426792D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.426792D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.509729 1 He s 2 0.285574 1 He s 4 0.256964 1 He s - + Vector 2 Occ=0.000000D+00 E= 5.226520D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.528545 1 He s 3 -1.169609 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.302041D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.193499 1 He s 2 -1.629314 1 He s 4 -0.876318 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.765459D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.933337 1 He s 1 -1.566395 1 He s 3 -1.157715 1 He s 4 0.376210 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.426792D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.509729 1 He s 2 0.285574 1 He s + 4 0.256964 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.226520D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.528545 1 He s 3 -1.169609 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.302041D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.193499 1 He s 2 -1.629314 1 He s + 4 -0.876318 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.765459D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.933337 1 He s 1 -1.566395 1 He s + 3 -1.157715 1 He s 4 0.376210 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cpw6b95 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F T F F F 1.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -11581,12 +17517,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + PW6B95 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -11598,7 +17534,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11613,7 +17549,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11622,18 +17558,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PW6B95 Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -11642,88 +17572,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.1 + Time prior to 1st pass: 3.1 - Time after variat. SCF: 28.2 - Time prior to 1st pass: 28.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9047002813 -2.90D+00 3.29D-03 2.71D-04 28.2 - d= 0,ls=0.0,diis 2 -2.9047515337 -5.13D-05 7.94D-04 9.89D-06 28.3 - d= 0,ls=0.0,diis 3 -2.9047531864 -1.65D-06 4.44D-05 4.06D-08 28.3 - d= 0,ls=0.0,diis 4 -2.9047531906 -4.18D-09 1.31D-06 3.04D-11 28.3 + d= 0,ls=0.0,diis 1 -2.9047002812 -2.90D+00 1.64D-03 6.76D-05 3.2 + 1.64D-03 6.76D-05 + d= 0,ls=0.0,diis 2 -2.9047515336 -5.13D-05 3.97D-04 2.47D-06 3.2 + 3.97D-04 2.47D-06 + d= 0,ls=0.0,diis 3 -2.9047531864 -1.65D-06 2.22D-05 1.02D-08 3.2 + 2.22D-05 1.02D-08 + d= 0,ls=0.0,diis 4 -2.9047531905 -4.18D-09 6.55D-07 7.61D-12 3.2 + 6.55D-07 7.61D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.904753190586 - One electron energy = -3.890636679504 - Coulomb energy = 2.059280715227 - Exchange-Corr. energy = -1.073397226308 + Total DFT energy = -2.904753190548 + One electron energy = -3.890636679601 + Coulomb energy = 2.059280715449 + Exchange-Corr. energy = -1.073397226397 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999953054 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-9.433350D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.433350D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.509579 1 He s 2 0.285647 1 He s 4 0.257039 1 He s - + Vector 2 Occ=0.000000D+00 E= 5.218705D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.528470 1 He s 3 -1.169437 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.300856D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.193603 1 He s 2 -1.629229 1 He s 4 -0.876420 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.765093D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.933396 1 He s 1 -1.566389 1 He s 3 -1.157759 1 He s 4 0.376228 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.433350D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.509579 1 He s 2 0.285647 1 He s + 4 0.257039 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.218705D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.528470 1 He s 3 -1.169437 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.300856D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.193603 1 He s 2 -1.629229 1 He s + 4 -0.876420 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.765093D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.933396 1 He s 1 -1.566389 1 He s + 3 -1.157759 1 He s 4 0.376228 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cpwb6k uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F T F F F 1.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -11737,12 +17795,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + PWB6K Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -11754,7 +17812,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11769,7 +17827,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11778,18 +17836,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PWB6K Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -11798,88 +17850,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.2 + Time prior to 1st pass: 3.2 - Time after variat. SCF: 28.4 - Time prior to 1st pass: 28.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9018252194 -2.90D+00 3.37D-03 2.91D-04 28.4 - d= 0,ls=0.0,diis 2 -2.9018768503 -5.16D-05 8.30D-04 1.07D-05 28.5 - d= 0,ls=0.0,diis 3 -2.9018785930 -1.74D-06 3.42D-05 2.80D-08 28.5 - d= 0,ls=0.0,diis 4 -2.9018785955 -2.54D-09 1.14D-06 1.84D-11 28.5 + d= 0,ls=0.0,diis 1 -2.9018252193 -2.90D+00 1.69D-03 7.27D-05 3.2 + 1.69D-03 7.27D-05 + d= 0,ls=0.0,diis 2 -2.9018768502 -5.16D-05 4.15D-04 2.68D-06 3.2 + 4.15D-04 2.68D-06 + d= 0,ls=0.0,diis 3 -2.9018785930 -1.74D-06 1.71D-05 7.00D-09 3.2 + 1.71D-05 7.00D-09 + d= 0,ls=0.0,diis 4 -2.9018785955 -2.54D-09 5.68D-07 4.60D-12 3.2 + 5.68D-07 4.60D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.901878595535 - One electron energy = -3.890522030988 - Coulomb energy = 2.059052321637 - Exchange-Corr. energy = -1.070408886184 + Total DFT energy = -2.901878595504 + One electron energy = -3.890522031058 + Coulomb energy = 2.059052321805 + Exchange-Corr. energy = -1.070408886251 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999953098 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-9.421283D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.421283D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.509829 1 He s 2 0.285528 1 He s 4 0.256919 1 He s - + Vector 2 Occ=0.000000D+00 E= 5.233341D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.528633 1 He s 3 -1.169823 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.303648D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.193383 1 He s 2 -1.629385 1 He s 4 -0.876187 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.766035D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.933286 1 He s 1 -1.566400 1 He s 3 -1.157677 1 He s 4 0.376191 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.421283D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.509829 1 He s 2 0.285528 1 He s + 4 0.256919 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.233341D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.528633 1 He s 3 -1.169823 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.303648D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.193383 1 He s 2 -1.629385 1 He s + 4 -0.876187 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.766035D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.933286 1 He s 1 -1.566400 1 He s + 3 -1.157677 1 He s 4 0.376191 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cvs98 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F T F F F 1.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -11893,12 +18073,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VS98 Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -11910,7 +18090,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11925,7 +18105,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11934,18 +18114,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VS98 Correlation (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -11954,88 +18128,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.3 + Time prior to 1st pass: 3.3 - Time after variat. SCF: 28.5 - Time prior to 1st pass: 28.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9009170756 -2.90D+00 7.25D-03 4.97D-03 28.6 - d= 0,ls=0.0,diis 2 -2.9010762346 -1.59D-04 9.65D-04 1.72D-05 28.6 - d= 0,ls=0.0,diis 3 -2.9010787215 -2.49D-06 1.65D-04 3.75D-07 28.7 - d= 0,ls=0.0,diis 4 -2.9010787817 -6.02D-08 2.40D-06 9.42D-11 28.7 + d= 0,ls=0.0,diis 1 -2.9009170757 -2.90D+00 3.63D-03 1.24D-03 3.3 + 3.63D-03 1.24D-03 + d= 0,ls=0.0,diis 2 -2.9010762347 -1.59D-04 4.82D-04 4.30D-06 3.3 + 4.82D-04 4.30D-06 + d= 0,ls=0.0,diis 3 -2.9010787215 -2.49D-06 8.26D-05 9.37D-08 3.3 + 8.26D-05 9.37D-08 + d= 0,ls=0.0,diis 4 -2.9010787817 -6.02D-08 1.20D-06 2.35D-11 3.3 + 1.20D-06 2.35D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.901078781742 - One electron energy = -3.889291950578 - Coulomb energy = 2.056805822883 - Exchange-Corr. energy = -1.068592654047 + Total DFT energy = -2.901078781731 + One electron energy = -3.889291951517 + Coulomb energy = 2.056805824875 + Exchange-Corr. energy = -1.068592655089 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999954323 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-9.446075D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.446075D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.517086 1 He s 2 0.279153 1 He s 4 0.253549 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.822602D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.532674 1 He s 3 -1.179415 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.212486D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.188104 1 He s 2 -1.631626 1 He s 4 -0.870540 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.732595D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.932409 1 He s 1 -1.566257 1 He s 3 -1.154711 1 He s 4 0.375144 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.446075D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.517086 1 He s 2 0.279153 1 He s + 4 0.253549 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.822602D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.532674 1 He s 3 -1.179415 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.212486D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.188104 1 He s 2 -1.631626 1 He s + 4 -0.870540 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.732595D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.932409 1 He s 1 -1.566257 1 He s + 3 -1.154711 1 He s 4 0.375144 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 T F T T T 1.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 0.810000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -12049,12 +18349,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local VWN V Correlation Functional 1.000 local - + Perdew 1991 Correlation Functional 0.810 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -12066,7 +18370,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12081,7 +18385,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12090,18 +18394,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 ACM (AD Becke, J.Chem.Phys. 98, 5648 (1993) doi:10.1063/1.464913) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -12110,88 +18408,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.3 + Time prior to 1st pass: 3.3 - Time after variat. SCF: 28.7 - Time prior to 1st pass: 28.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9084995526 -2.91D+00 1.17D-02 1.50D-02 28.8 - d= 0,ls=0.0,diis 2 -2.9090202104 -5.21D-04 4.69D-04 4.61D-05 28.8 - d= 0,ls=0.0,diis 3 -2.9090222170 -2.01D-06 1.20D-04 1.43D-06 28.9 - d= 0,ls=0.0,diis 4 -2.9090223458 -1.29D-07 4.83D-06 4.68D-09 29.0 + d= 0,ls=0.0,diis 1 -2.9084943619 -2.91D+00 5.83D-03 3.75D-03 3.3 + 5.83D-03 3.75D-03 + d= 0,ls=0.0,diis 2 -2.9090202020 -5.26D-04 2.38D-04 1.15D-05 3.3 + 2.38D-04 1.15D-05 + d= 0,ls=0.0,diis 3 -2.9090222091 -2.01D-06 5.93D-05 3.46D-07 3.3 + 5.93D-05 3.46D-07 + d= 0,ls=0.0,diis 4 -2.9090223340 -1.25D-07 2.51D-06 1.27D-09 3.3 + 2.51D-06 1.27D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.909022345776 - One electron energy = -3.879864855215 - Coulomb energy = 2.038727521283 - Exchange-Corr. energy = -1.067885011844 + Total DFT energy = -2.909022334020 + One electron energy = -3.879864345433 + Coulomb energy = 2.038726508209 + Exchange-Corr. energy = -1.067884496796 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999943347 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-6.560707D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-6.560706D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.486215 1 He s 2 0.287019 1 He s 4 0.282302 1 He s - - Vector 2 Occ=0.000000D+00 E= 4.062992D-01 + + Vector 2 Occ=0.000000D+00 E= 4.062994D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.502429 1 He s 3 -1.122695 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.963924D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.212730 1 He s 2 -1.607195 1 He s 4 -0.909617 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.693183D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.950551 1 He s 1 -1.565267 1 He s 3 -1.177511 1 He s 4 0.384131 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-6.560706D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.486215 1 He s 2 0.287019 1 He s + 4 0.282302 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.062994D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.502429 1 He s 3 -1.122695 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.963924D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.212730 1 He s 2 -1.607195 1 He s + 4 -0.909617 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.693183D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.950551 1 He s 1 -1.565267 1 He s + 3 -1.177511 1 He s 4 0.384131 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F T 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -12205,12 +18629,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B1B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + Becke 1988 Exchange Functional 0.720 + B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -12222,7 +18648,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12237,7 +18663,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12246,18 +18672,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 B1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -12266,88 +18686,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.4 + Time prior to 1st pass: 3.4 - Time after variat. SCF: 29.0 - Time prior to 1st pass: 29.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9029860706 -2.90D+00 1.19D-02 2.19D-02 29.0 - d= 0,ls=0.0,diis 2 -2.9036469906 -6.61D-04 7.35D-04 2.48D-05 29.1 - d= 0,ls=0.0,diis 3 -2.9036485109 -1.52D-06 3.77D-05 2.59D-08 29.1 - d= 0,ls=0.0,diis 4 -2.9036485141 -3.25D-09 2.93D-06 1.78D-09 29.2 + d= 0,ls=0.0,diis 1 -2.9029809068 -2.90D+00 5.96D-03 5.47D-03 3.4 + 5.96D-03 5.47D-03 + d= 0,ls=0.0,diis 2 -2.9036469389 -6.66D-04 3.75D-04 6.24D-06 3.4 + 3.75D-04 6.24D-06 + d= 0,ls=0.0,diis 3 -2.9036484994 -1.56D-06 1.85D-05 5.93D-09 3.4 + 1.85D-05 5.93D-09 + d= 0,ls=0.0,diis 4 -2.9036485024 -2.98D-09 1.35D-06 3.76D-10 3.4 + 1.35D-06 3.76D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.903648514136 - One electron energy = -3.881060295729 - Coulomb energy = 2.041402374398 - Exchange-Corr. energy = -1.063990592804 + Total DFT energy = -2.903648502378 + One electron energy = -3.881060889331 + Coulomb energy = 2.041403570860 + Exchange-Corr. energy = -1.063991183907 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999943213 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-6.775668D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-6.775668D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.484706 1 He s 2 0.287901 1 He s - 4 0.282636 1 He s - - Vector 2 Occ=0.000000D+00 E= 4.179696D-01 + 4 0.282635 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.179698D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.504515 1 He s 3 -1.127482 1 He s - + 4 1.504515 1 He s 3 -1.127481 1 He s + Vector 3 Occ=0.000000D+00 E= 2.992259D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.210996 1 He s 2 -1.607112 1 He s 4 -0.906233 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.692598D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.950624 1 He s 1 -1.565190 1 He s 3 -1.176816 1 He s 4 0.383722 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-6.775668D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.484706 1 He s 2 0.287901 1 He s + 4 0.282635 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.179698D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.504515 1 He s 3 -1.127481 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.992259D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.210996 1 He s 2 -1.607112 1 He s + 4 -0.906233 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.692598D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.950624 1 He s 1 -1.565190 1 He s + 3 -1.176816 1 He s 4 0.383722 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.530000 + 2 T T F F T 0.730000 0.000000 + 3 F F T T F 0.000000 0.470000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -12361,12 +18907,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.530 + Becke 1988 Exchange Functional 0.470 + Lee-Yang-Parr Correlation Functional 0.730 + Grid Information ---------------- Grid used for XC integration: medium @@ -12378,7 +18926,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12393,7 +18941,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12402,19 +18950,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.53000000 Hartree-Fock Exchange - 0.27000000 Moller-Plesset 2nd Order Correlation - 1.00000000 B2PLYP (S Grimme, J.Chem.Phys. 124, 034108 (2006) doi:10.1063/1.2148954) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -12423,88 +18964,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.4 + Time prior to 1st pass: 3.4 - Time after variat. SCF: 29.2 - Time prior to 1st pass: 29.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8929017688 -2.89D+00 9.70D-03 1.02D-02 29.2 - d= 0,ls=0.0,diis 2 -2.8932873424 -3.86D-04 9.76D-04 3.53D-05 29.2 - d= 0,ls=0.0,diis 3 -2.8932898292 -2.49D-06 4.31D-05 3.60D-08 29.2 - d= 0,ls=0.0,diis 4 -2.8932898329 -3.69D-09 2.29D-07 1.16D-11 29.3 + d= 0,ls=0.0,diis 1 -2.8928983980 -2.89D+00 4.85D-03 2.56D-03 3.4 + 4.85D-03 2.56D-03 + d= 0,ls=0.0,diis 2 -2.8932872987 -3.89D-04 4.92D-04 8.88D-06 3.4 + 4.92D-04 8.88D-06 + d= 0,ls=0.0,diis 3 -2.8932898217 -2.52D-06 2.16D-05 9.28D-09 3.4 + 2.16D-05 9.28D-09 + d= 0,ls=0.0,diis 4 -2.8932898254 -3.73D-09 8.64D-08 1.26D-12 3.4 + 8.64D-08 1.26D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.893289832917 - One electron energy = -3.881633079562 - Coulomb energy = 2.041958597317 - Exchange-Corr. energy = -1.053615350673 + Total DFT energy = -2.893289825404 + One electron energy = -3.881633254966 + Coulomb energy = 2.041958951620 + Exchange-Corr. energy = -1.053615522058 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999944360 - Total iterative time = 0.1s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-7.680872D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.680871D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.487711 1 He s 2 0.288079 1 He s 4 0.279778 1 He s - - Vector 2 Occ=0.000000D+00 E= 4.436469D-01 + + Vector 2 Occ=0.000000D+00 E= 4.436471D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.514379 1 He s 3 -1.149871 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.108268D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.202548 1 He s 2 -1.615082 1 He s 4 -0.891817 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.723403D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.944477 1 He s 1 -1.565618 1 He s 3 -1.169732 1 He s 4 0.380778 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.680871D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.487711 1 He s 2 0.288079 1 He s + 4 0.279778 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.436471D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.514379 1 He s 3 -1.149871 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.108268D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.202548 1 He s 2 -1.615082 1 He s + 4 -0.891817 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.723403D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.944477 1 He s 1 -1.565618 1 He s + 3 -1.169732 1 He s 4 0.380778 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.1s wall: 0.1s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 T T T F T 0.810000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 0.190000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -12518,12 +19185,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + Grid Information ---------------- Grid used for XC integration: medium @@ -12535,7 +19206,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12550,7 +19221,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12559,18 +19230,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3LYP (PJ Stephens, FJ Devlin, CF Chabalowski, MJ Frisch, J.Phys.Chem. 98, 11623 (1994) doi:10.1021/j100096a001) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -12579,88 +19244,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.5 + Time prior to 1st pass: 3.5 - Time after variat. SCF: 29.3 - Time prior to 1st pass: 29.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9135867155 -2.91D+00 1.75D-02 2.62D-02 29.3 - d= 0,ls=0.0,diis 2 -2.9146068259 -1.02D-03 6.49D-04 7.31D-05 29.4 - d= 0,ls=0.0,diis 3 -2.9146107335 -3.91D-06 2.17D-04 4.76D-06 29.4 - d= 0,ls=0.0,diis 4 -2.9146111821 -4.49D-07 2.99D-06 1.51D-09 29.4 + d= 0,ls=0.0,diis 1 -2.9135815248 -2.91D+00 8.76D-03 6.56D-03 3.5 + 8.76D-03 6.56D-03 + d= 0,ls=0.0,diis 2 -2.9146068567 -1.03D-03 3.21D-04 1.82D-05 3.5 + 3.21D-04 1.82D-05 + d= 0,ls=0.0,diis 3 -2.9146107293 -3.87D-06 1.08D-04 1.17D-06 3.5 + 1.08D-04 1.17D-06 + d= 0,ls=0.0,diis 4 -2.9146111696 -4.40D-07 1.61D-06 4.28D-10 3.5 + 1.61D-06 4.28D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.914611182083 - One electron energy = -3.877197477821 - Coulomb energy = 2.034419491750 - Exchange-Corr. energy = -1.071833196011 + Total DFT energy = -2.914611169643 + One electron energy = -3.877196988029 + Coulomb energy = 2.034418524795 + Exchange-Corr. energy = -1.071832706409 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999940083 - Total iterative time = 0.1s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-6.613900D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-6.613899D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.477397 1 He s 2 0.289057 1 He s 4 0.290302 1 He s - - Vector 2 Occ=0.000000D+00 E= 3.849937D-01 + + Vector 2 Occ=0.000000D+00 E= 3.849939D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.502537 1 He s 3 -1.127976 1 He s - + 4 1.502536 1 He s 3 -1.127976 1 He s + Vector 3 Occ=0.000000D+00 E= 2.954201D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.211492 1 He s 2 -1.605056 1 He s 4 -0.906867 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.689547D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.952071 1 He s 1 -1.565081 1 He s 3 -1.178398 1 He s 4 0.384253 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-6.613899D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.477397 1 He s 2 0.289057 1 He s + 4 0.290302 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.849939D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.502536 1 He s 3 -1.127976 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.954201D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.211492 1 He s 2 -1.605056 1 He s + 4 -0.906867 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.689547D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.952071 1 He s 1 -1.565081 1 He s + 3 -1.178398 1 He s 4 0.384253 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F T F F F 0.810000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 1.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F T 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -12674,12 +19465,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1986 Correlation Functional 0.810 non-local + VWN I RPA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -12691,7 +19486,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12706,7 +19501,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12715,18 +19510,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3P86 (unpublished analog of B3LYP) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -12735,88 +19524,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.5 + Time prior to 1st pass: 3.5 - Time after variat. SCF: 29.4 - Time prior to 1st pass: 29.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9445128150 -2.94D+00 1.09D-02 1.47D-02 29.5 - d= 0,ls=0.0,diis 2 -2.9449994473 -4.87D-04 5.64D-04 4.93D-05 29.5 - d= 0,ls=0.0,diis 3 -2.9450016894 -2.24D-06 1.18D-04 1.28D-06 29.5 - d= 0,ls=0.0,diis 4 -2.9450018059 -1.17D-07 7.21D-06 1.04D-08 29.6 + d= 0,ls=0.0,diis 1 -2.9445076243 -2.94D+00 5.44D-03 3.67D-03 3.5 + 5.44D-03 3.67D-03 + d= 0,ls=0.0,diis 2 -2.9449994299 -4.92D-04 2.87D-04 1.23D-05 3.5 + 2.87D-04 1.23D-05 + d= 0,ls=0.0,diis 3 -2.9450016810 -2.25D-06 5.84D-05 3.11D-07 3.5 + 5.84D-05 3.11D-07 + d= 0,ls=0.0,diis 4 -2.9450017942 -1.13D-07 3.68D-06 2.73D-09 3.5 + 3.68D-06 2.73D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.945001805882 - One electron energy = -3.879638432133 - Coulomb energy = 2.038209120207 - Exchange-Corr. energy = -1.103572493956 + Total DFT energy = -2.945001794173 + One electron energy = -3.879637962343 + Coulomb energy = 2.038208186230 + Exchange-Corr. energy = -1.103572018060 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999943617 - Total iterative time = 0.1s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-6.760740D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-6.760740D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.487474 1 He s 2 0.286226 1 He s 4 0.281630 1 He s - - Vector 2 Occ=0.000000D+00 E= 3.909116D-01 + + Vector 2 Occ=0.000000D+00 E= 3.909118D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.501229 1 He s 3 -1.119573 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.945172D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.214022 1 He s 2 -1.607339 1 He s 4 -0.911748 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.691429D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.950468 1 He s 1 -1.565280 1 He s 3 -1.177534 1 He s 4 0.384269 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-6.760740D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.487474 1 He s 2 0.286226 1 He s + 4 0.281630 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.909118D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.501229 1 He s 3 -1.119573 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.945172D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.214022 1 He s 2 -1.607339 1 He s + 4 -0.911748 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.691429D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.950468 1 He s 1 -1.565280 1 He s + 3 -1.177534 1 He s 4 0.384269 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.1s wall: 0.1s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 0.810000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F T 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -12830,12 +19745,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1991 Correlation Functional 0.810 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -12847,7 +19766,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12862,7 +19781,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12871,18 +19790,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3PW91 (unpublished analog of B3LYP) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -12891,88 +19804,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.6 + Time prior to 1st pass: 3.6 - Time after variat. SCF: 29.6 - Time prior to 1st pass: 29.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9081191475 -2.91D+00 1.17D-02 1.50D-02 29.6 - d= 0,ls=0.0,diis 2 -2.9086435645 -5.24D-04 4.74D-04 4.79D-05 29.7 - d= 0,ls=0.0,diis 3 -2.9086456609 -2.10D-06 1.24D-04 1.54D-06 29.7 - d= 0,ls=0.0,diis 4 -2.9086458001 -1.39D-07 4.84D-06 4.68D-09 29.8 + d= 0,ls=0.0,diis 1 -2.9081139568 -2.91D+00 5.87D-03 3.75D-03 3.6 + 5.87D-03 3.75D-03 + d= 0,ls=0.0,diis 2 -2.9086435573 -5.30D-04 2.41D-04 1.20D-05 3.6 + 2.41D-04 1.20D-05 + d= 0,ls=0.0,diis 3 -2.9086456531 -2.10D-06 6.14D-05 3.75D-07 3.6 + 6.14D-05 3.75D-07 + d= 0,ls=0.0,diis 4 -2.9086457883 -1.35D-07 2.51D-06 1.27D-09 3.6 + 2.51D-06 1.27D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.908645800064 - One electron energy = -3.879750837873 - Coulomb energy = 2.038507537450 - Exchange-Corr. energy = -1.067402499640 + Total DFT energy = -2.908645788296 + One electron energy = -3.879750328646 + Coulomb energy = 2.038506525793 + Exchange-Corr. energy = -1.067401985443 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999943291 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-6.558791D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-6.558791D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.486130 1 He s 2 0.286991 1 He s 4 0.282442 1 He s - - Vector 2 Occ=0.000000D+00 E= 4.063012D-01 + + Vector 2 Occ=0.000000D+00 E= 4.063015D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.502421 1 He s 3 -1.122793 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.964077D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.212703 1 He s 2 -1.607206 1 He s 4 -0.909589 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.693205D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.950547 1 He s 1 -1.565267 1 He s 3 -1.177504 1 He s 4 0.384128 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-6.558791D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.486130 1 He s 2 0.286991 1 He s + 4 0.282442 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.063015D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.502421 1 He s 3 -1.122793 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.964077D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.212703 1 He s 2 -1.607206 1 He s + 4 -0.909589 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.693205D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.950547 1 He s 1 -1.565267 1 He s + 3 -1.177504 1 He s 4 0.384128 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.194300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F T 0.000000 0.000000 + 5 F F T T F 0.000000 1.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 T T F F F 1.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -12986,12 +20025,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Becke 1997 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -13003,7 +20044,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13018,7 +20059,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13027,18 +20068,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.19430000 Hartree-Fock Exchange - 1.00000000 B97 (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -13047,88 +20082,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.6 + Time prior to 1st pass: 3.6 - Time after variat. SCF: 29.8 - Time prior to 1st pass: 29.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9087017373 -2.91D+00 1.45D-02 1.66D-02 29.9 - d= 0,ls=0.0,diis 2 -2.9093943109 -6.93D-04 5.03D-04 3.70D-05 30.0 - d= 0,ls=0.0,diis 3 -2.9093959100 -1.60D-06 8.75D-05 7.11D-07 30.0 - d= 0,ls=0.0,diis 4 -2.9093959749 -6.49D-08 4.18D-06 3.14D-09 30.1 + d= 0,ls=0.0,diis 1 -2.9087013553 -2.91D+00 7.24D-03 4.16D-03 3.6 + 7.24D-03 4.16D-03 + d= 0,ls=0.0,diis 2 -2.9093943099 -6.93D-04 2.52D-04 9.25D-06 3.6 + 2.52D-04 9.25D-06 + d= 0,ls=0.0,diis 3 -2.9093959102 -1.60D-06 4.37D-05 1.77D-07 3.7 + 4.37D-05 1.77D-07 + d= 0,ls=0.0,diis 4 -2.9093959748 -6.46D-08 2.10D-06 7.93D-10 3.7 + 2.10D-06 7.93D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.909395974914 - One electron energy = -3.880574418135 - Coulomb energy = 2.040511353182 - Exchange-Corr. energy = -1.069332909962 + Total DFT energy = -2.909395974813 + One electron energy = -3.880574361881 + Coulomb energy = 2.040511241577 + Exchange-Corr. energy = -1.069332854510 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999942099 - Total iterative time = 0.3s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-6.524995D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-6.524995D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.480719 1 He s 2 0.290367 1 He s 4 0.285386 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.983646D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.502946 1 He s 3 -1.124917 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.963495D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.212681 1 He s 2 -1.606371 1 He s 4 -0.907819 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.692778D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.950776 1 He s 1 -1.565252 1 He s 3 -1.177739 1 He s 4 0.384087 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-6.524995D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.480719 1 He s 2 0.290367 1 He s + 4 0.285386 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.983646D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.502946 1 He s 3 -1.124917 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.963495D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.212681 1 He s 2 -1.606371 1 He s + 4 -0.907819 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.692778D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.950776 1 He s 1 -1.565252 1 He s + 3 -1.177739 1 He s 4 0.384087 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.3s wall: 0.3s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F T 0.000000 0.000000 + 6 F F T T F 0.000000 1.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 T T F F F 1.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -13142,12 +20303,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Becke 1997-1 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -13159,7 +20322,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13174,7 +20337,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13183,18 +20346,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-1 (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -13203,88 +20360,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.7 + Time prior to 1st pass: 3.7 - Time after variat. SCF: 30.1 - Time prior to 1st pass: 30.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9057550887 -2.91D+00 1.41D-02 1.75D-02 30.2 - d= 0,ls=0.0,diis 2 -2.9064503986 -6.95D-04 6.18D-04 3.62D-05 30.3 - d= 0,ls=0.0,diis 3 -2.9064520489 -1.65D-06 6.33D-05 3.22D-07 30.3 - d= 0,ls=0.0,diis 4 -2.9064520781 -2.92D-08 5.13D-06 4.92D-09 30.4 + d= 0,ls=0.0,diis 1 -2.9057548241 -2.91D+00 7.05D-03 4.38D-03 3.7 + 7.05D-03 4.38D-03 + d= 0,ls=0.0,diis 2 -2.9064503970 -6.96D-04 3.09D-04 9.05D-06 3.7 + 3.09D-04 9.05D-06 + d= 0,ls=0.0,diis 3 -2.9064520489 -1.65D-06 3.16D-05 8.01D-08 3.7 + 3.16D-05 8.01D-08 + d= 0,ls=0.0,diis 4 -2.9064520780 -2.91D-08 2.57D-06 1.24D-09 3.7 + 2.57D-06 1.24D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.906452078093 - One electron energy = -3.880769165198 - Coulomb energy = 2.040908090030 - Exchange-Corr. energy = -1.066591002925 + Total DFT energy = -2.906452078023 + One electron energy = -3.880769134540 + Coulomb energy = 2.040908029335 + Exchange-Corr. energy = -1.066590972818 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999942233 - Total iterative time = 0.3s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-6.575016D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-6.575016D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.481063 1 He s 2 0.290192 1 He s 4 0.285054 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.024948D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.502833 1 He s 3 -1.124417 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.970654D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.212974 1 He s 2 -1.606517 1 He s 4 -0.908129 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.693926D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.950674 1 He s 1 -1.565249 1 He s 3 -1.177525 1 He s 4 0.384041 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-6.575016D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.481063 1 He s 2 0.290192 1 He s + 4 0.285054 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.024948D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.502833 1 He s 3 -1.124417 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.970654D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.212974 1 He s 2 -1.606517 1 He s + 4 -0.908129 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.693926D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.950674 1 He s 1 -1.565249 1 He s + 3 -1.177525 1 He s 4 0.384041 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.3s wall: 0.3s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F T 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F T T F 0.000000 1.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 T T F F F 1.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -13298,12 +20581,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-2 Exchange Functional 1.000 + Becke 1997-2 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -13315,7 +20600,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13330,7 +20615,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13339,18 +20624,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-2 (PJ Wilson, TJ Bradley, DJ Tozer, J.Chem.Phys. 115, 9233 (2001) doi:10.1063/1.1412605) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -13359,88 +20638,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.8 + Time prior to 1st pass: 3.8 - Time after variat. SCF: 30.4 - Time prior to 1st pass: 30.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9090841563 -2.91D+00 1.08D-02 1.05D-02 30.5 - d= 0,ls=0.0,diis 2 -2.9094961219 -4.12D-04 5.13D-04 1.38D-05 30.6 - d= 0,ls=0.0,diis 3 -2.9094969036 -7.82D-07 2.29D-05 1.93D-08 30.7 - d= 0,ls=0.0,diis 4 -2.9094969053 -1.66D-09 2.84D-06 1.28D-09 30.7 + d= 0,ls=0.0,diis 1 -2.9090837814 -2.91D+00 5.38D-03 2.62D-03 3.8 + 5.38D-03 2.62D-03 + d= 0,ls=0.0,diis 2 -2.9094961194 -4.12D-04 2.57D-04 3.46D-06 3.8 + 2.57D-04 3.46D-06 + d= 0,ls=0.0,diis 3 -2.9094969036 -7.84D-07 1.14D-05 4.73D-09 3.8 + 1.14D-05 4.73D-09 + d= 0,ls=0.0,diis 4 -2.9094969052 -1.62D-09 1.41D-06 3.16D-10 3.8 + 1.41D-06 3.16D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.909496905257 - One electron energy = -3.882998940429 - Coulomb energy = 2.044766458340 - Exchange-Corr. energy = -1.071264423168 + Total DFT energy = -2.909496905170 + One electron energy = -3.882998990823 + Coulomb energy = 2.044766560120 + Exchange-Corr. energy = -1.071264474467 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999944392 - Total iterative time = 0.3s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-6.576247D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-6.576247D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.486309 1 He s 2 0.289684 1 He s 4 0.279691 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.076983D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.504837 1 He s 3 -1.125695 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.972645D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.211576 1 He s 2 -1.608092 1 He s 4 -0.906616 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.696205D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.949537 1 He s 1 -1.565385 1 He s 3 -1.176775 1 He s 4 0.383714 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-6.576247D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.486309 1 He s 2 0.289684 1 He s + 4 0.279691 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.076983D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.504837 1 He s 3 -1.125695 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.972645D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.211576 1 He s 2 -1.608092 1 He s + 4 -0.906616 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.696205D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.949537 1 He s 1 -1.565385 1 He s + 3 -1.176775 1 He s 4 0.383714 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.3s wall: 0.3s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.269288 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F T 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F T T F 0.000000 1.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 T T F F F 1.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -13454,12 +20859,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.269 + Becke 1997-3 Exchange Functional 1.000 + Becke 1997-3 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -13471,7 +20878,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13486,7 +20893,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13495,18 +20902,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.26928800 Hartree-Fock Exchange - 1.00000000 B97-3 (TW Keal, DJ Tozer, J.Chem.Phys. 123, 121103 (2005) doi:10.1063/1.2061227) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -13515,88 +20916,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.8 + Time prior to 1st pass: 3.8 - Time after variat. SCF: 30.8 - Time prior to 1st pass: 30.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9108434409 -2.91D+00 1.06D-02 1.40D-02 30.8 - d= 0,ls=0.0,diis 2 -2.9113343992 -4.91D-04 1.25D-03 4.32D-05 30.9 - d= 0,ls=0.0,diis 3 -2.9113381226 -3.72D-06 6.70D-05 2.49D-07 31.0 - d= 0,ls=0.0,diis 4 -2.9113381381 -1.55D-08 7.05D-06 9.61D-09 31.1 + d= 0,ls=0.0,diis 1 -2.9108428138 -2.91D+00 5.32D-03 3.50D-03 3.8 + 5.32D-03 3.50D-03 + d= 0,ls=0.0,diis 2 -2.9113343870 -4.92D-04 6.27D-04 1.08D-05 3.9 + 6.27D-04 1.08D-05 + d= 0,ls=0.0,diis 3 -2.9113381223 -3.74D-06 3.36D-05 6.27D-08 3.9 + 3.36D-05 6.27D-08 + d= 0,ls=0.0,diis 4 -2.9113381380 -1.56D-08 3.55D-06 2.43D-09 3.9 + 3.55D-06 2.43D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.911338138092 - One electron energy = -3.882297892909 - Coulomb energy = 2.043559202383 - Exchange-Corr. energy = -1.072599447566 + Total DFT energy = -2.911338137951 + One electron energy = -3.882298003965 + Coulomb energy = 2.043559424061 + Exchange-Corr. energy = -1.072599558047 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999943880 - Total iterative time = 0.3s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-6.790302D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-6.790302D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.485434 1 He s 2 0.289134 1 He s 4 0.280989 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.281174D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.499644 1 He s 3 -1.113983 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.999248D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.218279 1 He s 2 -1.608862 1 He s 4 -0.914734 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.700780D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.948653 1 He s 1 -1.565419 1 He s 3 -1.175664 1 He s 4 0.383830 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-6.790302D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.485434 1 He s 2 0.289134 1 He s + 4 0.280989 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.281174D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.499644 1 He s 3 -1.113983 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.999248D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.218279 1 He s 2 -1.608862 1 He s + 4 -0.914734 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.700780D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.948653 1 He s 1 -1.565419 1 He s + 3 -1.175664 1 He s 4 0.383830 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.3s wall: 0.3s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F T 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F T T F 0.000000 1.000000 + 40 F F F F F 0.000000 0.000000 + 41 T T F F F 1.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -13610,12 +21137,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.000 + Becke 1997-D Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -13627,7 +21155,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13642,7 +21170,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13651,17 +21179,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 B97-D (S Grimme, J.Comp.Chem. 27, 1787 (2006) doi:10.1002/jcc.20495) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -13670,88 +21193,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.9 + Time prior to 1st pass: 3.9 - Time after variat. SCF: 31.1 - Time prior to 1st pass: 31.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9153346583 -2.92D+00 1.53D-02 1.47D-02 31.2 - d= 0,ls=0.0,diis 2 -2.9159829742 -6.48D-04 9.46D-04 4.15D-05 31.2 - d= 0,ls=0.0,diis 3 -2.9159862212 -3.25D-06 3.03D-04 7.26D-06 31.3 - d= 0,ls=0.0,diis 4 -2.9159869566 -7.35D-07 1.52D-06 2.34D-10 31.4 + d= 0,ls=0.0,diis 1 -2.9153341657 -2.92D+00 7.66D-03 3.68D-03 3.9 + 7.66D-03 3.68D-03 + d= 0,ls=0.0,diis 2 -2.9159829840 -6.49D-04 4.72D-04 1.04D-05 3.9 + 4.72D-04 1.04D-05 + d= 0,ls=0.0,diis 3 -2.9159862229 -3.24D-06 1.51D-04 1.81D-06 3.9 + 1.51D-04 1.81D-06 + d= 0,ls=0.0,diis 4 -2.9159869565 -7.34D-07 7.73D-07 6.06D-11 4.0 + 7.73D-07 6.06D-11 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -2.915986956615 - One electron energy = -3.880204636057 - Coulomb energy = 2.039694948791 - Exchange-Corr. energy = -1.075477269349 + Total DFT energy = -2.915986956499 + One electron energy = -3.880204578468 + Coulomb energy = 2.039694834970 + Exchange-Corr. energy = -1.075477213002 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999942078 - Total iterative time = 0.3s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.840174D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-5.840174D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.480952 1 He s 2 0.290217 1 He s 4 0.285440 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.752072D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.498093 1 He s 3 -1.113307 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.881602D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.216366 1 He s 2 -1.602633 1 He s 4 -0.915118 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.676861D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.953564 1 He s 1 -1.565128 1 He s 3 -1.181739 1 He s 4 0.385682 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-5.840174D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.480952 1 He s 2 0.290217 1 He s + 4 0.285440 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.752072D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.498093 1 He s 3 -1.113307 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.881602D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.216366 1 He s 2 -1.602633 1 He s + 4 -0.915118 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.676861D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.953564 1 He s 1 -1.565128 1 He s + 3 -1.181739 1 He s 4 0.385682 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.3s wall: 0.3s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F T 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F T T F 0.000000 1.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 T T F F F 1.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -13765,12 +21414,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.000 + Becke 1997GGA-1 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -13782,7 +21432,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13797,7 +21447,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13806,17 +21456,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 B97-GGA1 (AJ Cohen, NC Handy, Chem.Phys.Lett. 316, 160 (2000) doi:10.1016/S0009-2614(99)01273-7) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -13825,88 +21470,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.0 + Time prior to 1st pass: 4.0 - Time after variat. SCF: 31.4 - Time prior to 1st pass: 31.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9208718564 -2.92D+00 1.08D-02 5.79D-03 31.5 - d= 0,ls=0.0,diis 2 -2.9211825396 -3.11D-04 2.34D-04 3.67D-06 31.6 - d= 0,ls=0.0,diis 3 -2.9211828354 -2.96D-07 8.76D-05 4.79D-07 31.7 - d= 0,ls=0.0,diis 4 -2.9211828833 -4.80D-08 4.93D-06 1.96D-09 31.7 + d= 0,ls=0.0,diis 1 -2.9208711806 -2.92D+00 5.41D-03 1.45D-03 4.0 + 5.41D-03 1.45D-03 + d= 0,ls=0.0,diis 2 -2.9211825425 -3.11D-04 1.16D-04 9.15D-07 4.0 + 1.16D-04 9.15D-07 + d= 0,ls=0.0,diis 3 -2.9211828358 -2.93D-07 4.36D-05 1.18D-07 4.0 + 4.36D-05 1.18D-07 + d= 0,ls=0.0,diis 4 -2.9211828832 -4.74D-08 2.50D-06 5.06D-10 4.0 + 2.50D-06 5.06D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.921182883324 - One electron energy = -3.884185222302 - Coulomb energy = 2.046935171255 - Exchange-Corr. energy = -1.083932832277 + Total DFT energy = -2.921182883171 + One electron energy = -3.884185074433 + Coulomb energy = 2.046934876175 + Exchange-Corr. energy = -1.083932684913 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999944996 - Total iterative time = 0.3s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.830095D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-5.830095D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.486769 1 He s 2 0.291155 1 He s 4 0.278167 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.811888D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.501487 1 He s 3 -1.116083 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.886950D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.214338 1 He s 2 -1.604949 1 He s 4 -0.912027 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.680689D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.951688 1 He s 1 -1.565359 1 He s 3 -1.180541 1 He s 4 0.385121 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-5.830095D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.486769 1 He s 2 0.291155 1 He s + 4 0.278167 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.811888D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.501487 1 He s 3 -1.116083 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.886950D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.214338 1 He s 2 -1.604949 1 He s + 4 -0.912027 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.680689D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.951688 1 He s 1 -1.565359 1 He s + 3 -1.180541 1 He s 4 0.385121 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.3s wall: 0.3s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.219847 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F T 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F T T F 0.000000 1.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 T T F F F 1.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -13920,12 +21691,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.220 + Becke 1998 Exchange Functional 1.000 + Becke 1998 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -13937,7 +21710,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13952,7 +21725,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13961,18 +21734,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.21984700 Hartree-Fock Exchange - 1.00000000 B98 (HL Schmider, AD Becke, J.Chem.Phys. 108, 9624 (1998) doi:10.1063/1.476438) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -13981,88 +21748,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.0 + Time prior to 1st pass: 4.0 - Time after variat. SCF: 31.8 - Time prior to 1st pass: 31.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9088470650 -2.91D+00 1.32D-02 1.46D-02 31.8 - d= 0,ls=0.0,diis 2 -2.9094406646 -5.94D-04 5.59D-04 3.42D-05 31.9 - d= 0,ls=0.0,diis 3 -2.9094422382 -1.57D-06 7.37D-05 4.67D-07 32.0 - d= 0,ls=0.0,diis 4 -2.9094422804 -4.22D-08 4.96D-06 4.77D-09 32.1 + d= 0,ls=0.0,diis 1 -2.9088467260 -2.91D+00 6.61D-03 3.64D-03 4.1 + 6.61D-03 3.64D-03 + d= 0,ls=0.0,diis 2 -2.9094406631 -5.94D-04 2.80D-04 8.56D-06 4.1 + 2.80D-04 8.56D-06 + d= 0,ls=0.0,diis 3 -2.9094422383 -1.58D-06 3.68D-05 1.16D-07 4.1 + 3.68D-05 1.16D-07 + d= 0,ls=0.0,diis 4 -2.9094422803 -4.20D-08 2.49D-06 1.20D-09 4.1 + 2.49D-06 1.20D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.909442280409 - One electron energy = -3.880798782977 - Coulomb energy = 2.040749366016 - Exchange-Corr. energy = -1.069392863448 + Total DFT energy = -2.909442280320 + One electron energy = -3.880798741947 + Coulomb energy = 2.040749284674 + Exchange-Corr. energy = -1.069392823047 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999942718 - Total iterative time = 0.3s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-6.630508D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-6.630508D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.482701 1 He s 2 0.289663 1 He s 4 0.283859 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.028690D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.503676 1 He s 3 -1.125879 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.973539D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.212163 1 He s 2 -1.607426 1 He s 4 -0.907199 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.695393D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.950045 1 He s 1 -1.565311 1 He s 3 -1.176981 1 He s 4 0.383827 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-6.630508D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.482701 1 He s 2 0.289663 1 He s + 4 0.283859 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.028690D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.503676 1 He s 3 -1.125879 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.973539D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.212163 1 He s 2 -1.607426 1 He s + 4 -0.907199 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.695393D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.950045 1 He s 1 -1.565311 1 He s + 3 -1.176981 1 He s 4 0.383827 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.3s wall: 0.4s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.420000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 0.580000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F T 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -14076,12 +21969,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + BB1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.420 + Becke 1988 Exchange Functional 0.580 + B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -14093,7 +21988,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14108,7 +22003,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14117,18 +22012,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.42000000 Hartree-Fock Exchange - 1.00000000 BB1K (Y Zhao, BJ Lynch, DG Truhlar, J.Phys.Chem. A 108, 2715 (2004) doi:10.1021/jp049908s) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -14137,88 +22026,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.1 + Time prior to 1st pass: 4.1 - Time after variat. SCF: 32.1 - Time prior to 1st pass: 32.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9030117286 -2.90D+00 8.41D-03 1.39D-02 32.2 - d= 0,ls=0.0,diis 2 -2.9034012924 -3.90D-04 8.93D-04 2.11D-05 32.2 - d= 0,ls=0.0,diis 3 -2.9034032397 -1.95D-06 4.80D-05 1.36D-07 32.3 - d= 0,ls=0.0,diis 4 -2.9034032482 -8.45D-09 3.39D-06 2.46D-09 32.3 + d= 0,ls=0.0,diis 1 -2.9030075689 -2.90D+00 4.20D-03 3.47D-03 4.1 + 4.20D-03 3.47D-03 + d= 0,ls=0.0,diis 2 -2.9034012382 -3.94D-04 4.52D-04 5.32D-06 4.1 + 4.52D-04 5.32D-06 + d= 0,ls=0.0,diis 3 -2.9034032302 -1.99D-06 2.42D-05 3.54D-08 4.1 + 2.42D-05 3.54D-08 + d= 0,ls=0.0,diis 4 -2.9034032390 -8.80D-09 1.75D-06 6.46D-10 4.1 + 1.75D-06 6.46D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.903403248176 - One electron energy = -3.883127317386 - Coulomb energy = 2.044965462074 - Exchange-Corr. energy = -1.065241392863 + Total DFT energy = -2.903403239023 + One electron energy = -3.883127569966 + Coulomb energy = 2.044965965855 + Exchange-Corr. energy = -1.065241634913 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999945270 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-7.286311D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.286311D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.489790 1 He s 2 0.287376 1 He s 4 0.277492 1 He s - - Vector 2 Occ=0.000000D+00 E= 4.388523D-01 + + Vector 2 Occ=0.000000D+00 E= 4.388525D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.509541 1 He s 3 -1.136322 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.052505D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.207366 1 He s 2 -1.611640 1 He s 4 -0.900077 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.706764D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.947203 1 He s 1 -1.565443 1 He s 3 -1.173017 1 He s 4 0.382225 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.286311D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.489790 1 He s 2 0.287376 1 He s + 4 0.277492 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.388525D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.509541 1 He s 3 -1.136322 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.052505D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.207366 1 He s 2 -1.611640 1 He s + 4 -0.900077 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.706764D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.947203 1 He s 1 -1.565443 1 He s + 3 -1.173017 1 He s 4 0.382225 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.500000 + 2 F F T F F 0.000000 0.500000 + 3 F F F F T 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 0.500000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -14232,12 +22247,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Perdew 1991 LDA Correlation Functional 0.500 local + Grid Information ---------------- Grid used for XC integration: medium @@ -14249,7 +22266,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14264,7 +22281,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14273,18 +22290,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.50000000 Hartree-Fock Exchange - 1.00000000 BECKEHANDH (AD Becke, J.Chem.Phys. 98, 1372 (1993) doi:10.1063/1.464304) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -14293,88 +22304,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.2 + Time prior to 1st pass: 4.2 - Time after variat. SCF: 32.3 - Time prior to 1st pass: 32.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8464754720 -2.85D+00 1.11D-02 3.68D-03 32.4 - d= 0,ls=0.0,diis 2 -2.8469575253 -4.82D-04 7.57D-04 1.05D-04 32.4 - d= 0,ls=0.0,diis 3 -2.8469627952 -5.27D-06 1.34D-04 3.17D-07 32.4 - d= 0,ls=0.0,diis 4 -2.8469628536 -5.84D-08 7.70D-06 2.42D-09 32.4 + d= 0,ls=0.0,diis 1 -2.8464753009 -2.85D+00 5.56D-03 9.20D-04 4.2 + 5.56D-03 9.20D-04 + d= 0,ls=0.0,diis 2 -2.8469575217 -4.82D-04 3.79D-04 2.63D-05 4.2 + 3.79D-04 2.63D-05 + d= 0,ls=0.0,diis 3 -2.8469627951 -5.27D-06 6.68D-05 7.91D-08 4.2 + 6.68D-05 7.91D-08 + d= 0,ls=0.0,diis 4 -2.8469628536 -5.85D-08 3.85D-06 6.06D-10 4.2 + 3.85D-06 6.06D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.846962853628 - One electron energy = -3.872235918879 - Coulomb energy = 2.023355425063 - Exchange-Corr. energy = -0.998082359813 + Total DFT energy = -2.846962853574 + One electron energy = -3.872235914176 + Coulomb energy = 2.023355416116 + Exchange-Corr. energy = -0.998082355513 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999942456 - Total iterative time = 0.1s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-7.411288D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.411288D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.489897 1 He s 4 0.284528 1 He s 2 0.282678 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.566965D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.512916 1 He s 3 -1.152569 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.114720D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.201546 1 He s 2 -1.619052 1 He s 4 -0.892950 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.727902D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.941908 1 He s 1 -1.565902 1 He s 3 -1.168049 1 He s 4 0.380417 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.411288D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.489897 1 He s 4 0.284528 1 He s + 2 0.282678 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.566965D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.512916 1 He s 3 -1.152569 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.114720D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.201546 1 He s 2 -1.619052 1 He s + 4 -0.892950 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.727902D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.941908 1 He s 1 -1.565902 1 He s + 3 -1.168049 1 He s 4 0.380417 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.1s wall: 0.1s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.500000 + 2 T T T F F 1.000000 0.500000 + 3 F F F T F 0.000000 0.500000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F T 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -14388,12 +22525,15 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Becke 1988 Exchange Functional 0.500 non-local + Lee-Yang-Parr Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -14405,7 +22545,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14420,7 +22560,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14429,18 +22569,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.50000000 Hartree-Fock Exchange - 1.00000000 BHLYP (BHANDHLYP, Gaussian inc.) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -14449,88 +22583,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.2 + Time prior to 1st pass: 4.2 - Time after variat. SCF: 32.4 - Time prior to 1st pass: 32.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9047092340 -2.90D+00 1.04D-02 1.16D-02 32.5 - d= 0,ls=0.0,diis 2 -2.9051450995 -4.36D-04 9.33D-04 3.33D-05 32.5 - d= 0,ls=0.0,diis 3 -2.9051473788 -2.28D-06 3.46D-05 2.52D-08 32.5 - d= 0,ls=0.0,diis 4 -2.9051473812 -2.41D-09 4.70D-08 5.51D-13 32.5 + d= 0,ls=0.0,diis 1 -2.9047056480 -2.90D+00 5.20D-03 2.89D-03 4.2 + 5.20D-03 2.89D-03 + d= 0,ls=0.0,diis 2 -2.9051450544 -4.39D-04 4.71D-04 8.36D-06 4.2 + 4.71D-04 8.36D-06 + d= 0,ls=0.0,diis 3 -2.9051473707 -2.32D-06 1.73D-05 6.58D-09 4.2 + 1.73D-05 6.58D-09 + d= 0,ls=0.0,diis 4 -2.9051473731 -2.45D-09 2.88D-08 1.15D-13 4.2 + 2.88D-08 1.15D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.905147381163 - One electron energy = -3.881778978407 - Coulomb energy = 2.042351538206 - Exchange-Corr. energy = -1.065719940962 + Total DFT energy = -2.905147373129 + One electron energy = -3.881779203369 + Coulomb energy = 2.042351991676 + Exchange-Corr. energy = -1.065720161436 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999944073 - Total iterative time = 0.1s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-7.656362D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.656361D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.486543 1 He s 2 0.288629 1 He s 4 0.280496 1 He s - - Vector 2 Occ=0.000000D+00 E= 4.309892D-01 + + Vector 2 Occ=0.000000D+00 E= 4.309894D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.513405 1 He s 3 -1.147743 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.087289D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.203472 1 He s 2 -1.614060 1 He s 4 -0.893107 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.719587D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.945204 1 He s 1 -1.565569 1 He s 3 -1.170567 1 He s 4 0.381101 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.656361D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.486543 1 He s 2 0.288629 1 He s + 4 0.280496 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.309894D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.513405 1 He s 3 -1.147743 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.087289D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.203472 1 He s 2 -1.614060 1 He s + 4 -0.893107 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.719587D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.945204 1 He s 1 -1.565569 1 He s + 3 -1.170567 1 He s 4 0.381101 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.1s wall: 0.1s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 1.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F T 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 T T F F F 1.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -14544,12 +22804,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + BOP Method XC Functional + Becke 1988 Exchange Functional 1.000 + OP_Becke88 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -14561,7 +22822,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14576,7 +22837,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14585,17 +22846,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 BOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -14604,88 +22860,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.3 + Time prior to 1st pass: 4.3 - Time after variat. SCF: 32.6 - Time prior to 1st pass: 32.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9126269652 -2.91D+00 1.85D-02 3.93D-02 32.6 - d= 0,ls=0.0,diis 2 -2.9138878390 -1.26D-03 9.30D-04 4.72D-05 32.6 - d= 0,ls=0.0,diis 3 -2.9138911231 -3.28D-06 3.04D-04 8.41D-06 32.6 - d= 0,ls=0.0,diis 4 -2.9138919594 -8.36D-07 1.11D-07 1.10D-12 32.7 + d= 0,ls=0.0,diis 1 -2.9126197933 -2.91D+00 9.26D-03 9.83D-03 4.3 + 9.26D-03 9.83D-03 + d= 0,ls=0.0,diis 2 -2.9138879309 -1.27D-03 4.53D-04 1.17D-05 4.3 + 4.53D-04 1.17D-05 + d= 0,ls=0.0,diis 3 -2.9138911293 -3.20D-06 1.50D-04 2.05D-06 4.3 + 1.50D-04 2.05D-06 + d= 0,ls=0.0,diis 4 -2.9138919421 -8.13D-07 1.65D-07 2.70D-12 4.3 + 1.65D-07 2.70D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.913891959366 - One electron energy = -3.878217740803 - Coulomb energy = 2.037016314712 - Exchange-Corr. energy = -1.072690533274 + Total DFT energy = -2.913891942086 + One electron energy = -3.878216845910 + Coulomb energy = 2.037014547175 + Exchange-Corr. energy = -1.072689643351 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999939950 - Total iterative time = 0.1s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.813919D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-5.813919D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.476238 1 He s 2 0.289229 1 He s + 3 0.476239 1 He s 2 0.289229 1 He s 4 0.290629 1 He s - - Vector 2 Occ=0.000000D+00 E= 3.750902D-01 + + Vector 2 Occ=0.000000D+00 E= 3.750905D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.494558 1 He s 3 -1.108440 1 He s - + 4 1.494558 1 He s 3 -1.108439 1 He s + Vector 3 Occ=0.000000D+00 E= 2.877673D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.218557 1 He s 2 -1.598389 1 He s - 4 -0.918859 1 He s - + 4 -0.918860 1 He s + Vector 4 Occ=0.000000D+00 E= 1.670143D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.957008 1 He s 1 -1.564716 1 He s - 3 -1.184111 1 He s 4 0.386625 1 He s + 3 -1.184112 1 He s 4 0.386625 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-5.813919D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.476239 1 He s 2 0.289229 1 He s + 4 0.290629 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.750905D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.494558 1 He s 3 -1.108439 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.877673D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.218557 1 He s 2 -1.598389 1 He s + 4 -0.918860 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.670143D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.957008 1 He s 1 -1.564716 1 He s + 3 -1.184112 1 He s 4 0.386625 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.1s wall: 0.1s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.428000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 1.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F T 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.572000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -14699,12 +23081,15 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.428 + mPW91 Exchange Functional 0.572 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -14716,7 +23101,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14731,7 +23116,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14740,18 +23125,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.42800000 Hartree-Fock Exchange - 1.00000000 MPW1K (BJ Lynch, PL Fast, M Harris, DG Truhlar, J.Phys.Chem. A 104, 4811 (2000) doi:10.1021/jp000497z) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -14760,88 +23139,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.3 + Time prior to 1st pass: 4.3 - Time after variat. SCF: 32.7 - Time prior to 1st pass: 32.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9050585514 -2.91D+00 6.54D-03 5.72D-03 32.7 - d= 0,ls=0.0,diis 2 -2.9052489330 -1.90D-04 5.96D-04 1.76D-05 32.8 - d= 0,ls=0.0,diis 3 -2.9052499401 -1.01D-06 2.59D-05 1.17D-08 32.9 - d= 0,ls=0.0,diis 4 -2.9052499414 -1.29D-09 6.17D-07 9.80D-11 32.9 + d= 0,ls=0.0,diis 1 -2.9050585436 -2.91D+00 3.27D-03 1.43D-03 4.3 + 3.27D-03 1.43D-03 + d= 0,ls=0.0,diis 2 -2.9052489329 -1.90D-04 2.98D-04 4.41D-06 4.3 + 2.98D-04 4.41D-06 + d= 0,ls=0.0,diis 3 -2.9052499401 -1.01D-06 1.30D-05 2.93D-09 4.3 + 1.30D-05 2.93D-09 + d= 0,ls=0.0,diis 4 -2.9052499414 -1.29D-09 3.08D-07 2.45D-11 4.3 + 3.08D-07 2.45D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.905249941430 - One electron energy = -3.883305424154 - Coulomb energy = 2.044907324154 - Exchange-Corr. energy = -1.066851841430 + Total DFT energy = -2.905249941411 + One electron energy = -3.883305425046 + Coulomb energy = 2.044907325982 + Exchange-Corr. energy = -1.066851842347 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999946405 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-7.376583D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.376583D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493298 1 He s 2 0.286861 1 He s 4 0.274599 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.378622D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.511566 1 He s 3 -1.139648 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.062339D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.205777 1 He s 2 -1.614402 1 He s 4 -0.897836 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.716226D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.945067 1 He s 1 -1.565660 1 He s 3 -1.171308 1 He s 4 0.381580 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.376583D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.493298 1 He s 2 0.286861 1 He s + 4 0.274599 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.378622D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.511566 1 He s 3 -1.139648 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.062339D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.205777 1 He s 2 -1.614402 1 He s + 4 -0.897836 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.716226D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.945067 1 He s 1 -1.565660 1 He s + 3 -1.171308 1 He s 4 0.381580 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.3s wall: 0.3s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.310000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.690000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F T 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -14855,12 +23360,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + MPW1B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.310 + mPW91 Exchange Functional 0.690 + B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -14872,7 +23379,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14887,7 +23394,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14896,18 +23403,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.31000000 Hartree-Fock Exchange - 1.00000000 MPW1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -14916,88 +23417,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.4 + Time prior to 1st pass: 4.4 - Time after variat. SCF: 32.9 - Time prior to 1st pass: 32.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9008531791 -2.90D+00 1.26D-02 2.05D-02 33.0 - d= 0,ls=0.0,diis 2 -2.9015223662 -6.69D-04 6.17D-04 2.76D-05 33.0 - d= 0,ls=0.0,diis 3 -2.9015237313 -1.37D-06 4.28D-05 9.39D-08 33.1 - d= 0,ls=0.0,diis 4 -2.9015237405 -9.17D-09 4.11D-06 3.60D-09 33.2 + d= 0,ls=0.0,diis 1 -2.9008531696 -2.90D+00 6.30D-03 5.12D-03 4.4 + 6.30D-03 5.12D-03 + d= 0,ls=0.0,diis 2 -2.9015223661 -6.69D-04 3.09D-04 6.89D-06 4.4 + 3.09D-04 6.89D-06 + d= 0,ls=0.0,diis 3 -2.9015237313 -1.37D-06 2.14D-05 2.35D-08 4.4 + 2.14D-05 2.35D-08 + d= 0,ls=0.0,diis 4 -2.9015237405 -9.17D-09 2.05D-06 8.99D-10 4.4 + 2.05D-06 8.99D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.901523740510 - One electron energy = -3.880688938740 - Coulomb energy = 2.040665463059 - Exchange-Corr. energy = -1.061500264829 + Total DFT energy = -2.901523740458 + One electron energy = -3.880688938850 + Coulomb energy = 2.040665463314 + Exchange-Corr. energy = -1.061500264922 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999942891 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-6.889662D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-6.889662D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.483821 1 He s 2 0.288306 1 He s 4 0.283433 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.161898D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.506502 1 He s 3 -1.132849 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.003066D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.208956 1 He s 2 -1.608091 1 He s 4 -0.902883 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.695462D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.949872 1 He s 1 -1.565237 1 He s 3 -1.175857 1 He s 4 0.383236 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-6.889662D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.483821 1 He s 2 0.288306 1 He s + 4 0.283433 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.161898D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.506502 1 He s 3 -1.132849 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.003066D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.208956 1 He s 2 -1.608091 1 He s + 4 -0.902883 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.695462D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.949872 1 He s 1 -1.565237 1 He s + 3 -1.175857 1 He s 4 0.383236 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.440000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.560000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F T 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -15011,12 +23638,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + MPWB1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.440 + mPW91 Exchange Functional 0.560 + B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -15028,7 +23657,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15043,7 +23672,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15052,18 +23681,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.44000000 Hartree-Fock Exchange - 1.00000000 MPWB1K (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -15072,246 +23695,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.4 + Time prior to 1st pass: 4.4 - Time after variat. SCF: 33.2 - Time prior to 1st pass: 33.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9012798894 -2.90D+00 9.04D-03 1.32D-02 33.2 - d= 0,ls=0.0,diis 2 -2.9016814064 -4.02D-04 8.43D-04 2.25D-05 33.3 - d= 0,ls=0.0,diis 3 -2.9016831849 -1.78D-06 3.75D-05 6.54D-08 33.3 - d= 0,ls=0.0,diis 4 -2.9016831892 -4.31D-09 1.90D-06 9.11D-10 33.4 + d= 0,ls=0.0,diis 1 -2.9012798817 -2.90D+00 4.52D-03 3.29D-03 4.4 + 4.52D-03 3.29D-03 + d= 0,ls=0.0,diis 2 -2.9016814062 -4.02D-04 4.22D-04 5.63D-06 4.4 + 4.22D-04 5.63D-06 + d= 0,ls=0.0,diis 3 -2.9016831848 -1.78D-06 1.88D-05 1.63D-08 4.4 + 1.88D-05 1.63D-08 + d= 0,ls=0.0,diis 4 -2.9016831891 -4.31D-09 9.52D-07 2.28D-10 4.4 + 9.52D-07 2.28D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.901683189180 - One electron energy = -3.882742530713 - Coulomb energy = 2.044215513052 - Exchange-Corr. energy = -1.063156171519 + Total DFT energy = -2.901683189132 + One electron energy = -3.882742531749 + Coulomb energy = 2.044215515142 + Exchange-Corr. energy = -1.063156172526 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999944927 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-7.363130D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.363130D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.488860 1 He s 2 0.287734 1 He s 4 0.278353 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.364911D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.510981 1 He s 3 -1.140417 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.059376D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.205808 1 He s 2 -1.612271 1 He s 4 -0.897538 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.708645D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.946703 1 He s 1 -1.565472 1 He s 3 -1.172361 1 He s 4 0.381876 1 He s - - - Task times cpu: 0.2s wall: 0.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 1 - No. of electrons : 2 - Alpha electrons : 1 - Beta electrons : 1 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 4 - number of shells: 4 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - He 0.35 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) - 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2.86104912 - - Non-variational initial energy - ------------------------------ - - Total energy = -2.861049 - 1-e energy = -3.886256 - 2-e energy = 1.025207 - HOMO = -0.917921 - LUMO = 0.533533 - - Time after variat. SCF: 33.4 - Time prior to 1st pass: 33.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8943510540 -2.89D+00 6.14D-02 5.13D-02 33.5 - d= 0,ls=0.0,diis 2 -2.8842781819 1.01D-02 1.76D-02 1.44D-02 33.6 - d= 0,ls=0.0,diis 3 -2.8916397678 -7.36D-03 1.22D-03 1.57D-04 33.7 - d= 0,ls=0.0,diis 4 -2.8911972939 4.42D-04 2.17D-05 2.69D-08 33.8 - d= 0,ls=0.0,diis 5 -2.8911899727 7.32D-06 3.00D-07 1.21D-12 33.8 - d= 0,ls=0.0,diis 6 -2.8911899165 5.62D-08 9.09D-10 7.30D-17 33.9 - - - Total DFT energy = -2.891189916494 - One electron energy = -3.830174819071 - Coulomb energy = 1.952064211319 - Exchange-Corr. energy = -1.013079308742 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 1.999999916227 - - Total iterative time = 0.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-4.893152D-01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.8D-01 + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.363130D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.443006 1 He s 4 0.343172 1 He s - 2 0.280129 1 He s - - Vector 2 Occ=0.000000D+00 E= 3.921800D-01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + 3 0.488860 1 He s 2 0.287734 1 He s + 4 0.278353 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.364911D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.496457 1 He s 3 -1.159638 1 He s - - Vector 3 Occ=0.000000D+00 E= 2.958446D+00 + 4 1.510981 1 He s 3 -1.140417 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.059376D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.201530 1 He s 2 -1.604779 1 He s - 4 -0.898348 1 He s - - Vector 4 Occ=0.000000D+00 E= 1.683721D+01 + 3 2.205808 1 He s 2 -1.612271 1 He s + 4 -0.897538 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.708645D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.953609 1 He s 1 -1.564940 1 He s - 3 -1.179749 1 He s 4 0.384410 1 He s + 2 1.946703 1 He s 1 -1.565472 1 He s + 3 -1.172361 1 He s 4 0.381876 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.051510 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F T F 0.000000 1.431690 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 T T F F F 1.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -15325,12 +23916,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Slater Exchange Functional 1.052 local + OPTX Exchange Functional 1.432 non-local + OPTC Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -15342,7 +23934,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15357,7 +23949,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15366,17 +23958,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBE (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -15385,89 +23972,497 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.5 + Time prior to 1st pass: 4.5 - Time after variat. SCF: 33.9 - Time prior to 1st pass: 33.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8909996197 -2.89D+00 2.30D-02 2.62D-02 34.0 - d= 0,ls=0.0,diis 2 -2.8922862294 -1.29D-03 2.94D-03 3.32D-04 34.0 - d= 0,ls=0.0,diis 3 -2.8923117451 -2.55D-05 9.49D-04 7.19D-05 34.1 - d= 0,ls=0.0,diis 4 -2.8923192725 -7.53D-06 3.36D-06 8.77D-10 34.1 - d= 0,ls=0.0,diis 5 -2.8923192726 -9.89D-11 4.16D-09 3.57D-15 34.1 + d= 0,ls=0.0,diis 1 -2.8943501854 -2.89D+00 1.10D-02 3.57D-03 4.5 + 1.10D-02 3.57D-03 + d= 0,ls=0.0,diis 2 -2.8953578200 -1.01D-03 1.12D-03 3.47D-05 4.5 + 1.12D-03 3.47D-05 + d= 0,ls=0.0,diis 3 -2.8953700281 -1.22D-05 3.64D-04 8.09D-06 4.5 + 3.64D-04 8.09D-06 + d= 0,ls=0.0,diis 4 -2.8953736813 -3.65D-06 2.23D-07 7.06D-12 4.5 + 2.23D-07 7.06D-12 + d= 0,ls=0.0,diis 5 -2.8953736813 -1.84D-12 6.25D-09 1.38D-15 4.5 + 6.25D-09 1.38D-15 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.892319272623 - One electron energy = -3.873309856310 - Coulomb energy = 2.027306006817 - Exchange-Corr. energy = -1.046315423130 + Total DFT energy = -2.895373681322 + One electron energy = -3.878583688397 + Coulomb energy = 2.037233482934 + Exchange-Corr. energy = -1.054023475860 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999939013 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-5.687910D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.470950 1 He s 2 0.295132 1 He s + 4 0.292881 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.696812D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.500957 1 He s 3 -1.124112 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.899053D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.213274 1 He s 2 -1.602649 1 He s + 4 -0.908251 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.679356D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.953028 1 He s 1 -1.565198 1 He s + 3 -1.181334 1 He s 4 0.385197 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-5.687910D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.470950 1 He s 2 0.295132 1 He s + 4 0.292881 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.696812D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.500957 1 He s 3 -1.124112 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.899053D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.213274 1 He s 2 -1.602649 1 He s + 4 -0.908251 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.679356D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.953028 1 He s 1 -1.565198 1 He s + 3 -1.181334 1 He s 4 0.385197 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F T 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 4.5 + Time prior to 1st pass: 4.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.8909990146 -2.89D+00 1.15D-02 6.55D-03 4.6 + 1.15D-02 6.55D-03 + d= 0,ls=0.0,diis 2 -2.8922862675 -1.29D-03 1.47D-03 8.29D-05 4.6 + 1.47D-03 8.29D-05 + d= 0,ls=0.0,diis 3 -2.8923117526 -2.55D-05 4.74D-04 1.79D-05 4.6 + 4.74D-04 1.79D-05 + d= 0,ls=0.0,diis 4 -2.8923192724 -7.52D-06 1.66D-06 2.15D-10 4.6 + 1.66D-06 2.15D-10 + d= 0,ls=0.0,diis 5 -2.8923192724 -9.68D-11 2.07D-09 9.02D-16 4.6 + 2.07D-09 9.02D-16 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2.892319272450 + One electron energy = -3.873309856801 + Coulomb energy = 2.027306007719 + Exchange-Corr. energy = -1.046315423368 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999937434 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.787263D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-5.787263D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.471882 1 He s 4 0.296644 1 He s 2 0.289594 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.673014D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.495699 1 He s 3 -1.116016 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.882836D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.216508 1 He s 2 -1.600822 1 He s 4 -0.915337 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.674246D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.955060 1 He s 1 -1.564932 1 He s 3 -1.182574 1 He s 4 0.385999 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-5.787263D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.471882 1 He s 4 0.296644 1 He s + 2 0.289594 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.673014D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.495699 1 He s 3 -1.116016 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.882836D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.216508 1 He s 2 -1.600822 1 He s + 4 -0.915337 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.674246D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.955060 1 He s 1 -1.564932 1 He s + 3 -1.182574 1 He s 4 0.385999 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F T T F 0.000000 1.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -15481,12 +24476,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + RevPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -15498,7 +24494,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15513,7 +24509,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15522,17 +24518,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 revPBE (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -15541,89 +24532,217 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.6 + Time prior to 1st pass: 4.6 - Time after variat. SCF: 34.2 - Time prior to 1st pass: 34.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9060986333 -2.91D+00 2.15D-02 2.66D-02 34.2 - d= 0,ls=0.0,diis 2 -2.9073057214 -1.21D-03 2.13D-03 1.60D-04 34.2 - d= 0,ls=0.0,diis 3 -2.9073178686 -1.21D-05 6.77D-04 3.44D-05 34.3 - d= 0,ls=0.0,diis 4 -2.9073215337 -3.67D-06 3.87D-06 1.20D-09 34.3 - d= 0,ls=0.0,diis 5 -2.9073215338 -1.35D-10 2.54D-09 1.06D-15 34.4 + d= 0,ls=0.0,diis 1 -2.9060978804 -2.91D+00 1.08D-02 6.65D-03 4.6 + 1.08D-02 6.65D-03 + d= 0,ls=0.0,diis 2 -2.9073057551 -1.21D-03 1.06D-03 3.99D-05 4.6 + 1.06D-03 3.99D-05 + d= 0,ls=0.0,diis 3 -2.9073178757 -1.21D-05 3.38D-04 8.58D-06 4.6 + 3.38D-04 8.58D-06 + d= 0,ls=0.0,diis 4 -2.9073215335 -3.66D-06 1.92D-06 2.97D-10 4.6 + 1.92D-06 2.97D-10 + d= 0,ls=0.0,diis 5 -2.9073215336 -1.33D-10 1.27D-09 2.68D-16 4.6 + 1.27D-09 2.68D-16 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.907321533845 - One electron energy = -3.876669270097 - Coulomb energy = 2.033826490439 - Exchange-Corr. energy = -1.064478754186 + Total DFT energy = -2.907321533640 + One electron energy = -3.876669270597 + Coulomb energy = 2.033826491361 + Exchange-Corr. energy = -1.064478754404 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999938634 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.797213D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-5.797213D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.472567 1 He s 4 0.293790 1 He s 2 0.291326 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.661738D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.497157 1 He s 3 -1.116634 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.881776D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.215918 1 He s 2 -1.600293 1 He s 4 -0.913887 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.673672D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.955318 1 He s 1 -1.564912 1 He s 3 -1.182824 1 He s 4 0.385964 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-5.797213D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.472567 1 He s 4 0.293790 1 He s + 2 0.291326 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.661738D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.497157 1 He s 3 -1.116634 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.881776D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.215918 1 He s 2 -1.600293 1 He s + 4 -0.913887 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.673672D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.955318 1 He s 1 -1.564912 1 He s + 3 -1.182824 1 He s 4 0.385964 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F T T F 0.000000 1.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -15637,12 +24756,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + RPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -15654,7 +24774,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15669,7 +24789,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15678,17 +24798,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 RPBE (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -15697,89 +24812,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.7 + Time prior to 1st pass: 4.7 - Time after variat. SCF: 34.4 - Time prior to 1st pass: 34.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9086465924 -2.91D+00 2.37D-02 2.80D-02 34.4 - d= 0,ls=0.0,diis 2 -2.9100319966 -1.39D-03 2.43D-03 1.75D-04 34.5 - d= 0,ls=0.0,diis 3 -2.9100461464 -1.41D-05 7.70D-04 4.11D-05 34.5 - d= 0,ls=0.0,diis 4 -2.9100506512 -4.50D-06 3.63D-06 9.00D-10 34.5 - d= 0,ls=0.0,diis 5 -2.9100506513 -1.04D-10 5.37D-09 1.32D-15 34.6 + d= 0,ls=0.0,diis 1 -2.9086459873 -2.91D+00 1.19D-02 7.01D-03 4.7 + 1.19D-02 7.01D-03 + d= 0,ls=0.0,diis 2 -2.9100320276 -1.39D-03 1.21D-03 4.37D-05 4.7 + 1.21D-03 4.37D-05 + d= 0,ls=0.0,diis 3 -2.9100461530 -1.41D-05 3.85D-04 1.03D-05 4.7 + 3.85D-04 1.03D-05 + d= 0,ls=0.0,diis 4 -2.9100506510 -4.50D-06 1.81D-06 2.23D-10 4.7 + 1.81D-06 2.23D-10 + d= 0,ls=0.0,diis 5 -2.9100506511 -1.03D-10 2.71D-09 3.34D-16 4.7 + 2.71D-09 3.34D-16 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.910050651298 - One electron energy = -3.876434636571 - Coulomb energy = 2.033736782997 - Exchange-Corr. energy = -1.067352797725 + Total DFT energy = -2.910050651126 + One electron energy = -3.876434636930 + Coulomb energy = 2.033736783660 + Exchange-Corr. energy = -1.067352797856 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999937623 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.808532D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-5.808532D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.469049 1 He s 4 0.296193 1 He s 2 0.293100 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.580676D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.498088 1 He s 3 -1.120017 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.881228D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.214870 1 He s 2 -1.599828 1 He s 4 -0.911611 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.673321D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.955508 1 He s 1 -1.564897 1 He s 3 -1.182989 1 He s 4 0.385897 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-5.808532D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.469049 1 He s 4 0.296193 1 He s + 2 0.293100 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.580676D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.498088 1 He s 3 -1.120017 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.881228D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.214870 1 He s 2 -1.599828 1 He s + 4 -0.911611 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.673321D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.955508 1 He s 1 -1.564897 1 He s + 3 -1.182989 1 He s 4 0.385897 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F T 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 T T F F F 1.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -15793,12 +25035,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PBEOP Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + OP_PBE96 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -15810,7 +25053,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15825,7 +25068,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15834,17 +25077,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBEOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 111, 5656 (1999) doi:10.1063/1.479954) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -15853,89 +25091,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.7 + Time prior to 1st pass: 4.7 - Time after variat. SCF: 34.6 - Time prior to 1st pass: 34.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9012103278 -2.90D+00 2.41D-02 3.99D-02 34.6 - d= 0,ls=0.0,diis 2 -2.9028289643 -1.62D-03 2.49D-03 2.00D-04 34.7 - d= 0,ls=0.0,diis 3 -2.9028455008 -1.65D-05 7.70D-04 4.85D-05 34.7 - d= 0,ls=0.0,diis 4 -2.9028505612 -5.06D-06 5.63D-06 2.15D-09 34.7 - d= 0,ls=0.0,diis 5 -2.9028505614 -2.50D-10 5.62D-09 4.51D-16 34.7 + d= 0,ls=0.0,diis 1 -2.9012097227 -2.90D+00 1.20D-02 9.97D-03 4.7 + 1.20D-02 9.97D-03 + d= 0,ls=0.0,diis 2 -2.9028289967 -1.62D-03 1.24D-03 4.99D-05 4.7 + 1.24D-03 4.99D-05 + d= 0,ls=0.0,diis 3 -2.9028455076 -1.65D-05 3.85D-04 1.21D-05 4.7 + 3.85D-04 1.21D-05 + d= 0,ls=0.0,diis 4 -2.9028505610 -5.05D-06 2.80D-06 5.30D-10 4.7 + 2.80D-06 5.30D-10 + d= 0,ls=0.0,diis 5 -2.9028505613 -2.47D-10 2.85D-09 1.15D-16 4.8 + 2.85D-09 1.15D-16 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.902850561429 - One electron energy = -3.874431532403 - Coulomb energy = 2.030218679032 - Exchange-Corr. energy = -1.058637708058 + Total DFT energy = -2.902850561254 + One electron energy = -3.874431532744 + Coulomb energy = 2.030218679657 + Exchange-Corr. energy = -1.058637708167 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999936947 - Total iterative time = 0.1s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.801928D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-5.801928D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.469267 1 He s 4 0.297792 1 He s 2 0.290706 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.627986D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.495244 1 He s 3 -1.115027 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.878171D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.216900 1 He s 2 -1.598467 1 He s 4 -0.915549 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.670630D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.956814 1 He s 1 -1.564727 1 He s 3 -1.183813 1 He s 4 0.386372 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-5.801928D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.469267 1 He s 4 0.297792 1 He s + 2 0.290706 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.627986D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.495244 1 He s 3 -1.115027 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.878171D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.216900 1 He s 2 -1.598467 1 He s + 4 -0.915549 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.670630D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.956814 1 He s 1 -1.564727 1 He s + 3 -1.183813 1 He s 4 0.386372 1 He s + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + Task times cpu: 0.1s wall: 0.1s - - + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F T 0.000000 0.000000 + 26 F F T T F 0.000000 0.720000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 T T F F F 1.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -15949,12 +25314,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PW6B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + PW6B95 GGA Exchange Functional 0.720 + PW6B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -15966,7 +25333,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15981,7 +25348,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15990,18 +25357,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 PW6B95 (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -16010,88 +25371,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.8 + Time prior to 1st pass: 4.8 - Time after variat. SCF: 34.7 - Time prior to 1st pass: 34.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9159730085 -2.92D+00 1.37D-02 2.92D-02 34.8 - d= 0,ls=0.0,diis 2 -2.9168530536 -8.80D-04 6.66D-04 1.31D-05 34.9 - d= 0,ls=0.0,diis 3 -2.9168540976 -1.04D-06 2.60D-05 9.51D-08 34.9 - d= 0,ls=0.0,diis 4 -2.9168541046 -7.03D-09 5.40D-06 2.95D-09 35.0 + d= 0,ls=0.0,diis 1 -2.9159730045 -2.92D+00 6.84D-03 7.30D-03 4.8 + 6.84D-03 7.30D-03 + d= 0,ls=0.0,diis 2 -2.9168530535 -8.80D-04 3.33D-04 3.27D-06 4.8 + 3.33D-04 3.27D-06 + d= 0,ls=0.0,diis 3 -2.9168540975 -1.04D-06 1.30D-05 2.38D-08 4.8 + 1.30D-05 2.38D-08 + d= 0,ls=0.0,diis 4 -2.9168541046 -7.03D-09 2.70D-06 7.38D-10 4.8 + 2.70D-06 7.38D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.916854104620 - One electron energy = -3.882167240378 - Coulomb energy = 2.044055600798 - Exchange-Corr. energy = -1.078742465040 + Total DFT energy = -2.916854104562 + One electron energy = -3.882167241044 + Coulomb energy = 2.044055602132 + Exchange-Corr. energy = -1.078742465650 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999942638 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-6.845069D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-6.845069D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.481531 1 He s 2 0.289733 1 He s 4 0.284074 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.038533D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.505559 1 He s 3 -1.130237 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.981704D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.209984 1 He s 2 -1.605708 1 He s 4 -0.904039 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.689792D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.951583 1 He s 1 -1.565074 1 He s 3 -1.177378 1 He s 4 0.383739 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-6.845069D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.481531 1 He s 2 0.289733 1 He s + 4 0.284074 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.038533D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.505559 1 He s 3 -1.130237 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.981704D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.209984 1 He s 2 -1.605708 1 He s + 4 -0.904039 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.689792D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.951583 1 He s 1 -1.565074 1 He s + 3 -1.177378 1 He s 4 0.383739 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.460000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F T 0.000000 0.000000 + 27 F F T T F 0.000000 0.540000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 T T F F F 1.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -16105,12 +25592,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PWB6K Method XC Functional + Hartree-Fock (Exact) Exchange 0.460 + PWB6K GGA Exchange Functional 0.540 + PWB6K Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -16122,7 +25611,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16137,7 +25626,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16146,18 +25635,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.46000000 Hartree-Fock Exchange - 1.00000000 PWB6K (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -16166,88 +25649,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.8 + Time prior to 1st pass: 4.8 - Time after variat. SCF: 35.0 - Time prior to 1st pass: 35.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9084277536 -2.91D+00 9.72D-03 1.56D-02 35.0 - d= 0,ls=0.0,diis 2 -2.9089049263 -4.77D-04 9.28D-04 2.10D-05 35.1 - d= 0,ls=0.0,diis 3 -2.9089070155 -2.09D-06 3.54D-05 1.70D-07 35.2 - d= 0,ls=0.0,diis 4 -2.9089070255 -9.97D-09 3.82D-06 1.68D-09 35.2 + d= 0,ls=0.0,diis 1 -2.9084277528 -2.91D+00 4.86D-03 3.90D-03 4.8 + 4.86D-03 3.90D-03 + d= 0,ls=0.0,diis 2 -2.9089049263 -4.77D-04 4.64D-04 5.25D-06 4.9 + 4.64D-04 5.25D-06 + d= 0,ls=0.0,diis 3 -2.9089070155 -2.09D-06 1.77D-05 4.25D-08 4.9 + 1.77D-05 4.25D-08 + d= 0,ls=0.0,diis 4 -2.9089070254 -9.97D-09 1.91D-06 4.19D-10 4.9 + 1.91D-06 4.19D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.908907025461 - One electron energy = -3.883699809183 - Coulomb energy = 2.046281625680 - Exchange-Corr. energy = -1.071488841957 + Total DFT energy = -2.908907025417 + One electron energy = -3.883699809315 + Coulomb energy = 2.046281625956 + Exchange-Corr. energy = -1.071488842058 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999944771 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-7.477362D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.477362D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.487301 1 He s 2 0.288939 1 He s 4 0.278750 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.306951D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.512287 1 He s 3 -1.143393 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.063432D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.204683 1 He s 2 -1.611955 1 He s 4 -0.895289 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.709479D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.946852 1 He s 1 -1.565436 1 He s 3 -1.172228 1 He s 4 0.381696 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.477362D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.487301 1 He s 2 0.288939 1 He s + 4 0.278750 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.306951D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.512287 1 He s 3 -1.143393 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.063432D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.204683 1 He s 2 -1.611955 1 He s + 4 -0.895289 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.709479D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.946852 1 He s 1 -1.565436 1 He s + 3 -1.172228 1 He s 4 0.381696 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.614413 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F T 0.000000 0.000000 + 32 F F T T F 0.000000 0.385587 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 T T F F F 1.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -16261,12 +25870,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + dlDF Method XC Functional + Hartree-Fock (Exact) Exchange 0.614 + dlDF Exchange Functional 0.386 + dlDF Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -16278,7 +25889,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16293,7 +25904,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16302,18 +25913,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.61441290 Hartree-Fock Exchange - 1.00000000 DLDF (K Pernal, R Podeszwa, K Patkowski, K Szalewicz, Phys.Rev.Lett. 103, 263201 (2009) doi:10.1103/PhysRevLett.103.263201) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -16322,89 +25927,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.9 + Time prior to 1st pass: 4.9 - Time after variat. SCF: 35.2 - Time prior to 1st pass: 35.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -3.0049880007 -3.00D+00 5.77D-03 9.85D-02 35.3 - d= 0,ls=0.0,diis 2 -3.0065953026 -1.61D-03 1.26D-03 6.96D-04 35.3 - d= 0,ls=0.0,diis 3 -3.0066126433 -1.73D-05 1.11D-04 8.61D-07 35.4 - d= 0,ls=0.0,diis 4 -3.0066126973 -5.40D-08 1.26D-05 2.51D-09 35.4 - d= 0,ls=0.0,diis 5 -3.0066126977 -4.51D-10 3.16D-08 3.53D-12 35.5 + d= 0,ls=0.0,diis 1 -3.0049873802 -3.00D+00 2.88D-03 2.46D-02 4.9 + 2.88D-03 2.46D-02 + d= 0,ls=0.0,diis 2 -3.0065946602 -1.61D-03 6.30D-04 1.74D-04 4.9 + 6.30D-04 1.74D-04 + d= 0,ls=0.0,diis 3 -3.0066126425 -1.80D-05 5.64D-05 2.17D-07 4.9 + 5.64D-05 2.17D-07 + d= 0,ls=0.0,diis 4 -3.0066126972 -5.47D-08 6.36D-06 6.33D-10 4.9 + 6.36D-06 6.33D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -3.006612697748 - One electron energy = -3.892300323131 - Coulomb energy = 2.065680879515 - Exchange-Corr. energy = -1.179993254133 + Total DFT energy = -3.006612697169 + One electron energy = -3.892312929862 + Coulomb energy = 2.065706450379 + Exchange-Corr. energy = -1.180006217686 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 1.999999949153 + Numeric. integr. density = 1.999999949161 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-8.232934D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.232934D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496485 1 He s 2 0.284964 1 He s 4 0.267481 1 He s - - Vector 2 Occ=0.000000D+00 E= 4.208422D-01 + + Vector 2 Occ=0.000000D+00 E= 4.208421D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.516866 1 He s 3 -1.146479 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.045391D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.198739 1 He s 2 -1.603873 1 He s 4 -0.890551 1 He s - - Vector 4 Occ=0.000000D+00 E= 1.644789D+01 + + Vector 4 Occ=0.000000D+00 E= 1.644790D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.954321 1 He s 1 -1.564493 1 He s 3 -1.176516 1 He s 4 0.382675 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.232934D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.496485 1 He s 2 0.284964 1 He s + 4 0.267481 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.208421D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.516866 1 He s 3 -1.146479 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.045391D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.198739 1 He s 2 -1.603873 1 He s + 4 -0.890551 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.644790D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.954321 1 He s 1 -1.564493 1 He s + 3 -1.176516 1 He s 4 0.382675 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.3s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F T 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 T T F F F 1.000000 0.000000 + 25 F F F T F 0.000000 1.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -16418,12 +26148,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- + Filatov Thiel 1997 Method XC Functional Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Filatov Thiel 1997 Method X Functional 1.000 non-local + Filatov Thiel 1997 Method C Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -16435,7 +26167,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16450,7 +26182,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16459,17 +26191,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 FT97 (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -16478,88 +26205,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.9 + Time prior to 1st pass: 4.9 - Time after variat. SCF: 35.5 - Time prior to 1st pass: 35.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9141108507 -2.91D+00 1.15D-02 4.38D-02 35.5 - d= 0,ls=0.0,diis 2 -2.9150185805 -9.08D-04 1.51D-03 4.23D-05 35.6 - d= 0,ls=0.0,diis 3 -2.9150226782 -4.10D-06 3.16D-04 6.80D-06 35.6 - d= 0,ls=0.0,diis 4 -2.9150233950 -7.17D-07 2.08D-06 5.97D-09 35.7 + d= 0,ls=0.0,diis 1 -2.9141069005 -2.91D+00 5.77D-03 1.10D-02 5.0 + 5.77D-03 1.10D-02 + d= 0,ls=0.0,diis 2 -2.9150185734 -9.12D-04 7.53D-04 1.06D-05 5.0 + 7.53D-04 1.06D-05 + d= 0,ls=0.0,diis 3 -2.9150226710 -4.10D-06 1.58D-04 1.70D-06 5.0 + 1.58D-04 1.70D-06 + d= 0,ls=0.0,diis 4 -2.9150233866 -7.16D-07 1.03D-06 1.49D-09 5.0 + 1.03D-06 1.49D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.915023394981 - One electron energy = -3.879352915051 - Coulomb energy = 2.038490082990 - Exchange-Corr. energy = -1.074160562920 + Total DFT energy = -2.915023386616 + One electron energy = -3.879352950592 + Coulomb energy = 2.038490153500 + Exchange-Corr. energy = -1.074160589524 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999944043 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.787592D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-5.787592D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.490574 1 He s 2 0.281856 1 He s 4 0.280571 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.834285D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.500694 1 He s 3 -1.118715 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.872266D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.209690 1 He s 2 -1.598130 1 He s 4 -0.911966 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.670554D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.958697 1 He s 1 -1.564514 1 He s 3 -1.185175 1 He s 4 0.386607 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-5.787592D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.490574 1 He s 2 0.281856 1 He s + 4 0.280571 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.834285D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.500694 1 He s 3 -1.118715 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.872266D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.209690 1 He s 2 -1.598130 1 He s + 4 -0.911966 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.670554D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.958697 1 He s 1 -1.564514 1 He s + 3 -1.185175 1 He s 4 0.386607 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F T T F 0.000000 1.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F T 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 T T F F F 1.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -16573,12 +26426,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH Method XC Functional + HCTH Exchange Functional 1.000 + HCTH Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -16590,7 +26444,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16605,7 +26459,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16614,17 +26468,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -16633,88 +26482,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.0 + Time prior to 1st pass: 5.0 - Time after variat. SCF: 35.7 - Time prior to 1st pass: 35.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9170284939 -2.92D+00 1.76D-02 1.21D-02 35.8 - d= 0,ls=0.0,diis 2 -2.9177598132 -7.31D-04 9.71D-04 5.33D-05 35.8 - d= 0,ls=0.0,diis 3 -2.9177635676 -3.75D-06 3.47D-04 9.25D-06 35.9 - d= 0,ls=0.0,diis 4 -2.9177645270 -9.59D-07 1.85D-06 4.20D-10 36.0 + d= 0,ls=0.0,diis 1 -2.9170275677 -2.92D+00 8.79D-03 3.03D-03 5.0 + 8.79D-03 3.03D-03 + d= 0,ls=0.0,diis 2 -2.9177598313 -7.32D-04 4.84D-04 1.33D-05 5.0 + 4.84D-04 1.33D-05 + d= 0,ls=0.0,diis 3 -2.9177635715 -3.74D-06 1.73D-04 2.30D-06 5.0 + 1.73D-04 2.30D-06 + d= 0,ls=0.0,diis 4 -2.9177645268 -9.55D-07 9.44D-07 1.09D-10 5.1 + 9.44D-07 1.09D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.917764527037 - One electron energy = -3.880181862873 - Coulomb energy = 2.039840880872 - Exchange-Corr. energy = -1.077423545036 + Total DFT energy = -2.917764526803 + One electron energy = -3.880181775044 + Coulomb energy = 2.039840707591 + Exchange-Corr. energy = -1.077423459350 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999941047 - Total iterative time = 0.3s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.834851D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-5.834851D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.476781 1 He s 2 0.293023 1 He s 4 0.287963 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.718627D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.497669 1 He s 3 -1.113171 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.885861D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.217642 1 He s 2 -1.603245 1 He s 4 -0.915093 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.679039D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.952608 1 He s 1 -1.565247 1 He s 3 -1.181164 1 He s 4 0.385511 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-5.834851D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.476781 1 He s 2 0.293023 1 He s + 4 0.287963 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.718627D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.497669 1 He s 3 -1.113171 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.885861D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.217642 1 He s 2 -1.603245 1 He s + 4 -0.915093 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.679039D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.952608 1 He s 1 -1.565247 1 He s + 3 -1.181164 1 He s 4 0.385511 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.3s wall: 0.3s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F T 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F T T F 0.000000 1.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 T T F F F 1.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -16728,12 +26703,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.000 + HCTH120 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -16745,7 +26721,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16760,7 +26736,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16769,17 +26745,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH120 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -16788,89 +26759,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.1 + Time prior to 1st pass: 5.1 - Time after variat. SCF: 36.0 - Time prior to 1st pass: 36.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9159965315 -2.92D+00 2.12D-02 1.50D-02 36.1 - d= 0,ls=0.0,diis 2 -2.9169792353 -9.83D-04 1.82D-03 1.27D-04 36.2 - d= 0,ls=0.0,diis 3 -2.9169895516 -1.03D-05 6.13D-04 2.70D-05 36.3 - d= 0,ls=0.0,diis 4 -2.9169924258 -2.87D-06 2.77D-06 7.87D-10 36.3 - d= 0,ls=0.0,diis 5 -2.9169924259 -8.11D-11 3.77D-09 2.48D-15 36.4 + d= 0,ls=0.0,diis 1 -2.9159961439 -2.92D+00 1.06D-02 3.75D-03 5.1 + 1.06D-02 3.75D-03 + d= 0,ls=0.0,diis 2 -2.9169792503 -9.83D-04 9.11D-04 3.18D-05 5.1 + 9.11D-04 3.18D-05 + d= 0,ls=0.0,diis 3 -2.9169895546 -1.03D-05 3.06D-04 6.74D-06 5.1 + 3.06D-04 6.74D-06 + d= 0,ls=0.0,diis 4 -2.9169924257 -2.87D-06 1.39D-06 1.99D-10 5.1 + 1.39D-06 1.99D-10 + d= 0,ls=0.0,diis 5 -2.9169924258 -8.20D-11 1.92D-09 6.25D-16 5.2 + 1.92D-09 6.25D-16 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.916992425877 - One electron energy = -3.877607817668 - Coulomb energy = 2.035235443908 - Exchange-Corr. energy = -1.074620052117 + Total DFT energy = -2.916992425767 + One electron energy = -3.877607818011 + Coulomb energy = 2.035235444548 + Exchange-Corr. energy = -1.074620052305 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999938993 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.878645D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-5.878645D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.472122 1 He s 2 0.293630 1 He s 4 0.292930 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.578647D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.498177 1 He s 3 -1.117895 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.881307D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.216021 1 He s 2 -1.602452 1 He s 4 -0.912663 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.677707D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.953236 1 He s 1 -1.565179 1 He s 3 -1.181616 1 He s 4 0.385557 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-5.878645D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.472122 1 He s 2 0.293630 1 He s + 4 0.292930 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.578647D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.498177 1 He s 3 -1.117895 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.881307D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.216021 1 He s 2 -1.602452 1 He s + 4 -0.912663 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.677707D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.953236 1 He s 1 -1.565179 1 He s + 3 -1.181616 1 He s 4 0.385557 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.4s wall: 0.4s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F T 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F T T F 0.000000 1.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 T T F F F 1.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -16884,12 +26982,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.000 + HCTH147 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -16901,7 +27000,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16916,7 +27015,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16925,17 +27024,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH147 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -16944,89 +27038,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.2 + Time prior to 1st pass: 5.2 - Time after variat. SCF: 36.4 - Time prior to 1st pass: 36.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9175101701 -2.92D+00 1.96D-02 1.33D-02 36.5 - d= 0,ls=0.0,diis 2 -2.9183636795 -8.54D-04 1.63D-03 1.09D-04 36.6 - d= 0,ls=0.0,diis 3 -2.9183723766 -8.70D-06 5.52D-04 2.21D-05 36.7 - d= 0,ls=0.0,diis 4 -2.9183747135 -2.34D-06 3.07D-06 1.00D-09 36.8 - d= 0,ls=0.0,diis 5 -2.9183747136 -1.02D-10 4.02D-09 2.28D-15 36.9 + d= 0,ls=0.0,diis 1 -2.9175096741 -2.92D+00 9.82D-03 3.32D-03 5.2 + 9.82D-03 3.32D-03 + d= 0,ls=0.0,diis 2 -2.9183636965 -8.54D-04 8.14D-04 2.72D-05 5.2 + 8.14D-04 2.72D-05 + d= 0,ls=0.0,diis 3 -2.9183723799 -8.68D-06 2.76D-04 5.53D-06 5.2 + 2.76D-04 5.53D-06 + d= 0,ls=0.0,diis 4 -2.9183747133 -2.33D-06 1.55D-06 2.54D-10 5.2 + 1.55D-06 2.54D-10 + d= 0,ls=0.0,diis 5 -2.9183747134 -1.04D-10 2.07D-09 5.77D-16 5.3 + 2.07D-09 5.77D-16 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.918374713571 - One electron energy = -3.878239497591 - Coulomb energy = 2.036221162757 - Exchange-Corr. energy = -1.076356378737 + Total DFT energy = -2.918374713439 + One electron energy = -3.878239498034 + Coulomb energy = 2.036221163583 + Exchange-Corr. energy = -1.076356378989 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999939824 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.875198D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-5.875198D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.474448 1 He s 2 0.292918 1 He s 4 0.290932 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.617381D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.498274 1 He s 3 -1.116937 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.882005D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.216085 1 He s 2 -1.602854 1 He s 4 -0.913151 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.678087D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.953007 1 He s 1 -1.565206 1 He s 3 -1.181471 1 He s 4 0.385536 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-5.875198D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.474448 1 He s 2 0.292918 1 He s + 4 0.290932 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.617381D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.498274 1 He s 3 -1.116937 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.882005D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.216085 1 He s 2 -1.602854 1 He s + 4 -0.913151 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.678087D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.953007 1 He s 1 -1.565206 1 He s + 3 -1.181471 1 He s 4 0.385536 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.4s wall: 0.4s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F T 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F T T F 0.000000 1.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 T T F F F 1.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -17040,12 +27261,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.000 + HCTH407 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -17057,7 +27279,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17072,7 +27294,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17081,17 +27303,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH407 (AD Boese, NC Handy, J.Chem.Phys. 114, 5497 (2001) doi:10.1063/1.1347371) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -17100,89 +27317,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.3 + Time prior to 1st pass: 5.3 - Time after variat. SCF: 36.9 - Time prior to 1st pass: 36.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9204130593 -2.92D+00 2.28D-02 1.37D-02 37.0 - d= 0,ls=0.0,diis 2 -2.9214676139 -1.05D-03 2.09D-03 1.67D-04 37.0 - d= 0,ls=0.0,diis 3 -2.9214812831 -1.37D-05 7.32D-04 3.64D-05 37.1 - d= 0,ls=0.0,diis 4 -2.9214852242 -3.94D-06 5.84D-06 3.78D-09 37.2 - d= 0,ls=0.0,diis 5 -2.9214852246 -3.75D-10 7.67D-09 9.61D-15 37.3 + d= 0,ls=0.0,diis 1 -2.9204131270 -2.92D+00 1.14D-02 3.41D-03 5.3 + 1.14D-02 3.41D-03 + d= 0,ls=0.0,diis 2 -2.9214676121 -1.05D-03 1.04D-03 4.18D-05 5.3 + 1.04D-03 4.18D-05 + d= 0,ls=0.0,diis 3 -2.9214812827 -1.37D-05 3.66D-04 9.10D-06 5.3 + 3.66D-04 9.10D-06 + d= 0,ls=0.0,diis 4 -2.9214852242 -3.94D-06 2.92D-06 9.45D-10 5.3 + 2.92D-06 9.45D-10 + d= 0,ls=0.0,diis 5 -2.9214852246 -3.75D-10 3.83D-09 2.40D-15 5.4 + 3.83D-09 2.40D-15 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.921485224587 - One electron energy = -3.876933275156 - Coulomb energy = 2.034059804604 - Exchange-Corr. energy = -1.078611754035 + Total DFT energy = -2.921485224610 + One electron energy = -3.876933275009 + Coulomb energy = 2.034059804364 + Exchange-Corr. energy = -1.078611753966 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999938177 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.896196D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-5.896196D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.469640 1 He s 2 0.294927 1 He s 4 0.294877 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.494603D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.499618 1 He s 3 -1.122486 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.882347D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.214235 1 He s 2 -1.602585 1 He s 4 -0.909718 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.678150D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.953031 1 He s 1 -1.565219 1 He s 3 -1.181601 1 He s 4 0.385428 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-5.896196D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.469640 1 He s 2 0.294927 1 He s + 4 0.294877 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.494603D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.499618 1 He s 3 -1.122486 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.882347D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.214235 1 He s 2 -1.602585 1 He s + 4 -0.909718 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.678150D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.953031 1 He s 1 -1.565219 1 He s + 3 -1.181601 1 He s 4 0.385428 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.4s wall: 0.4s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F T 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F T T F 0.000000 1.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 T T F F F 1.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -17196,12 +27540,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.000 + HCTH407+ Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -17213,7 +27558,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17228,7 +27573,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17237,17 +27582,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH407P (AD Boese, A Chandra, JML Martin, D Marx, J.Chem.Phys. 119, 5965 (2003) doi:10.1063/1.1599338) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -17256,89 +27596,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.4 + Time prior to 1st pass: 5.4 - Time after variat. SCF: 37.3 - Time prior to 1st pass: 37.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9190503194 -2.92D+00 2.55D-02 1.60D-02 37.4 - d= 0,ls=0.0,diis 2 -2.9203489356 -1.30D-03 2.32D-03 1.82D-04 37.5 - d= 0,ls=0.0,diis 3 -2.9203642010 -1.53D-05 8.20D-04 4.29D-05 37.6 - d= 0,ls=0.0,diis 4 -2.9203689533 -4.75D-06 5.21D-06 3.36D-09 37.6 - d= 0,ls=0.0,diis 5 -2.9203689535 -2.99D-10 1.00D-08 1.70D-14 37.7 + d= 0,ls=0.0,diis 1 -2.9190507146 -2.92D+00 1.28D-02 4.00D-03 5.4 + 1.28D-02 4.00D-03 + d= 0,ls=0.0,diis 2 -2.9203489174 -1.30D-03 1.16D-03 4.54D-05 5.4 + 1.16D-03 4.54D-05 + d= 0,ls=0.0,diis 3 -2.9203641972 -1.53D-05 4.10D-04 1.07D-05 5.4 + 4.10D-04 1.07D-05 + d= 0,ls=0.0,diis 4 -2.9203689534 -4.76D-06 2.60D-06 8.37D-10 5.4 + 2.60D-06 8.37D-10 + d= 0,ls=0.0,diis 5 -2.9203689537 -2.98D-10 5.01D-09 4.25D-15 5.5 + 5.01D-09 4.25D-15 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.920368953550 - One electron energy = -3.876725049720 - Coulomb energy = 2.034170386787 - Exchange-Corr. energy = -1.077814290617 + Total DFT energy = -2.920368953661 + One electron energy = -3.876725049086 + Coulomb energy = 2.034170385692 + Exchange-Corr. energy = -1.077814290268 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999936912 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.881088D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-5.881088D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.465133 1 He s 2 0.297266 1 He s 4 0.297872 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.427491D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.500523 1 He s 3 -1.126037 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.884206D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.213315 1 He s 2 -1.602041 1 He s 4 -0.907287 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.678323D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.953195 1 He s 1 -1.565206 1 He s 3 -1.181729 1 He s 4 0.385334 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-5.881088D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.465133 1 He s 2 0.297266 1 He s + 4 0.297872 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.427491D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.500523 1 He s 3 -1.126037 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.884206D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.213315 1 He s 2 -1.602041 1 He s + 4 -0.907287 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.678323D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.953195 1 He s 1 -1.565206 1 He s + 3 -1.181729 1 He s 4 0.385334 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.4s wall: 0.4s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F T 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F T T F 0.000000 1.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 T T F F F 1.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -17352,12 +27819,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.000 + HCTHP1/4 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -17369,7 +27837,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17384,7 +27852,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17393,17 +27861,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTHP14 (G Menconi, PJ Wilson, DJ Tozer, J.Chem.Phys. 114, 3958 (2001) doi:10.1063/1.1342776) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -17412,89 +27875,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.5 + Time prior to 1st pass: 5.5 - Time after variat. SCF: 37.7 - Time prior to 1st pass: 37.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9442077837 -2.94D+00 2.12D-02 1.31D-02 37.8 - d= 0,ls=0.0,diis 2 -2.9451415268 -9.34D-04 2.92D-03 3.57D-04 37.9 - d= 0,ls=0.0,diis 3 -2.9451703003 -2.88D-05 9.20D-04 6.81D-05 38.0 - d= 0,ls=0.0,diis 4 -2.9451773763 -7.08D-06 1.02D-06 1.45D-10 38.1 - d= 0,ls=0.0,diis 5 -2.9451773763 -1.34D-11 7.71D-09 6.37D-15 38.1 + d= 0,ls=0.0,diis 1 -2.9442067608 -2.94D+00 1.06D-02 3.27D-03 5.5 + 1.06D-02 3.27D-03 + d= 0,ls=0.0,diis 2 -2.9451415898 -9.35D-04 1.46D-03 8.91D-05 5.5 + 1.46D-03 8.91D-05 + d= 0,ls=0.0,diis 3 -2.9451703090 -2.87D-05 4.60D-04 1.70D-05 5.5 + 4.60D-04 1.70D-05 + d= 0,ls=0.0,diis 4 -2.9451773760 -7.07D-06 5.35D-07 3.91D-11 5.5 + 5.35D-07 3.91D-11 + d= 0,ls=0.0,diis 5 -2.9451773760 -1.45D-11 3.71D-09 1.58D-15 5.6 + 3.71D-09 1.58D-15 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.945177376346 - One electron energy = -3.873488585426 - Coulomb energy = 2.026916763674 - Exchange-Corr. energy = -1.098605554594 + Total DFT energy = -2.945177376046 + One electron energy = -3.873488586493 + Coulomb energy = 2.026916765604 + Exchange-Corr. energy = -1.098605555156 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999938427 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-6.082312D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-6.082312D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.474637 1 He s 4 0.294286 1 He s 2 0.289702 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.439697D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.495585 1 He s 3 -1.114279 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.860013D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.217627 1 He s 2 -1.603709 1 He s 4 -0.916452 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.676363D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.952622 1 He s 1 -1.565224 1 He s 3 -1.181012 1 He s 4 0.385601 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-6.082312D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.474637 1 He s 4 0.294286 1 He s + 2 0.289702 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.439697D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.495585 1 He s 3 -1.114279 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.860013D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.217627 1 He s 2 -1.603709 1 He s + 4 -0.916452 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.676363D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.952622 1 He s 1 -1.565224 1 He s + 3 -1.181012 1 He s 4 0.385601 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.4s wall: 0.4s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F T T F 0.000000 1.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 T T F F F 1.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -17508,12 +28098,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PKZB metaGGA Exchange Functional 1.000 + PKZB99 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -17525,7 +28115,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17540,7 +28130,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17549,17 +28139,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PKZB (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -17568,89 +28153,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.6 + Time prior to 1st pass: 5.6 - Time after variat. SCF: 38.2 - Time prior to 1st pass: 38.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9028244522 -2.90D+00 2.28D-02 2.28D-02 38.2 - d= 0,ls=0.0,diis 2 -2.9040652340 -1.24D-03 2.23D-03 2.39D-04 38.3 - d= 0,ls=0.0,diis 3 -2.9040819315 -1.67D-05 7.72D-04 4.33D-05 38.4 - d= 0,ls=0.0,diis 4 -2.9040865053 -4.57D-06 1.01D-06 1.18D-10 38.4 - d= 0,ls=0.0,diis 5 -2.9040865053 -1.17D-11 1.34D-08 2.35D-14 38.5 + d= 0,ls=0.0,diis 1 -2.9028238471 -2.90D+00 1.14D-02 5.71D-03 5.6 + 1.14D-02 5.71D-03 + d= 0,ls=0.0,diis 2 -2.9040652624 -1.24D-03 1.12D-03 5.96D-05 5.6 + 1.12D-03 5.96D-05 + d= 0,ls=0.0,diis 3 -2.9040819373 -1.67D-05 3.86D-04 1.08D-05 5.6 + 3.86D-04 1.08D-05 + d= 0,ls=0.0,diis 4 -2.9040865051 -4.57D-06 5.19D-07 3.09D-11 5.6 + 5.19D-07 3.09D-11 + d= 0,ls=0.0,diis 5 -2.9040865052 -1.23D-11 6.90D-09 5.89D-15 5.6 + 6.90D-09 5.89D-15 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.904086505333 - One electron energy = -3.875440304122 - Coulomb energy = 2.031443886927 - Exchange-Corr. energy = -1.060090088138 + Total DFT energy = -2.904086505161 + One electron energy = -3.875440304949 + Coulomb energy = 2.031443888414 + Exchange-Corr. energy = -1.060090088625 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999937754 - Total iterative time = 0.3s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.805365D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-5.805365D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.470455 1 He s 4 0.295883 1 He s 2 0.292166 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.823313D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.499589 1 He s 3 -1.124076 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.958865D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.211512 1 He s 2 -1.598419 1 He s 4 -0.909098 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.696435D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.956910 1 He s 1 -1.564830 1 He s 3 -1.184862 1 He s 4 0.386235 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-5.805365D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.470455 1 He s 4 0.295883 1 He s + 2 0.292166 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.823313D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.499589 1 He s 3 -1.124076 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.958865D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.211512 1 He s 2 -1.598419 1 He s + 4 -0.909098 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.696435D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.956910 1 He s 1 -1.564830 1 He s + 3 -1.184862 1 He s 4 0.386235 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.3s wall: 0.3s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 1.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -17664,12 +28376,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + TPSS metaGGA Exchange Functional 1.000 + TPSS03 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -17681,7 +28393,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17696,7 +28408,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17705,17 +28417,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 TPSS (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -17724,88 +28431,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.7 + Time prior to 1st pass: 5.7 - Time after variat. SCF: 38.5 - Time prior to 1st pass: 38.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9087304593 -2.91D+00 1.04D-02 4.70D-03 41.9 - d= 0,ls=0.0,diis 2 -2.9090036614 -2.73D-04 3.37D-04 1.48D-05 46.4 - d= 0,ls=0.0,diis 3 -2.9090044779 -8.17D-07 1.34D-04 1.24D-06 49.7 - d= 0,ls=0.0,diis 4 -2.9090046125 -1.35D-07 4.04D-07 2.46D-11 53.4 + d= 0,ls=0.0,diis 1 -2.9087298542 -2.91D+00 5.21D-03 1.17D-03 5.7 + 5.21D-03 1.17D-03 + d= 0,ls=0.0,diis 2 -2.9090036647 -2.74D-04 1.68D-04 3.70D-06 5.7 + 1.68D-04 3.70D-06 + d= 0,ls=0.0,diis 3 -2.9090044787 -8.14D-07 6.67D-05 3.09D-07 5.7 + 6.67D-05 3.09D-07 + d= 0,ls=0.0,diis 4 -2.9090046124 -1.34D-07 2.10D-07 6.52D-12 5.7 + 2.10D-07 6.52D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.909004612525 - One electron energy = -3.883649487356 - Coulomb energy = 2.045784487268 - Exchange-Corr. energy = -1.071139612437 + Total DFT energy = -2.909004612376 + One electron energy = -3.883649446550 + Coulomb energy = 2.045784406699 + Exchange-Corr. energy = -1.071139572525 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999945058 - Total iterative time = 14.9s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.983443D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-5.983442D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.487497 1 He s 2 0.290626 1 He s 4 0.278018 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.754716D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.501375 1 He s 3 -1.115848 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.922180D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.216151 1 He s 2 -1.608819 1 He s 4 -0.912619 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.734743D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.948545 1 He s 1 -1.565578 1 He s 3 -1.177055 1 He s 4 0.384257 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-5.983442D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.487497 1 He s 2 0.290626 1 He s + 4 0.278018 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.754716D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.501375 1 He s 3 -1.115848 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.922180D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.216151 1 He s 2 -1.608819 1 He s + 4 -0.912619 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.734743D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.948545 1 He s 1 -1.565578 1 He s + 3 -1.177055 1 He s 4 0.384257 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.9s wall: 14.9s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.100000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F T 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 0.900000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -17819,12 +28652,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + TPSS hybrid Method XC Functional + Hartree-Fock (Exact) Exchange 0.100 + TPSS metaGGA Exchange Functional 0.900 + TPSS03 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -17836,7 +28671,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17851,7 +28686,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17860,18 +28695,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.10000000 Hartree-Fock Exchange - 1.00000000 TPSSH (VN Staveroverov, GE Scuseria, J Tao, JP Perdew, J.Chem.Phys. 119, 12129 (2003) doi:10.1063/1.1626543) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -17880,88 +28709,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.7 + Time prior to 1st pass: 5.7 - Time after variat. SCF: 53.4 - Time prior to 1st pass: 53.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9082663841 -2.91D+00 8.44D-03 3.41D-03 56.7 - d= 0,ls=0.0,diis 2 -2.9084599575 -1.94D-04 2.71D-04 9.01D-06 60.5 - d= 0,ls=0.0,diis 3 -2.9084604057 -4.48D-07 4.89D-05 1.84D-07 64.3 - d= 0,ls=0.0,diis 4 -2.9084604238 -1.80D-08 1.55D-06 3.36D-10 68.9 + d= 0,ls=0.0,diis 1 -2.9082658395 -2.91D+00 4.22D-03 8.54D-04 5.7 + 4.22D-03 8.54D-04 + d= 0,ls=0.0,diis 2 -2.9084599569 -1.94D-04 1.36D-04 2.25D-06 5.8 + 1.36D-04 2.25D-06 + d= 0,ls=0.0,diis 3 -2.9084604058 -4.49D-07 2.43D-05 4.55D-08 5.8 + 2.43D-05 4.55D-08 + d= 0,ls=0.0,diis 4 -2.9084604237 -1.78D-08 7.93D-07 8.69D-11 5.8 + 7.93D-07 8.69D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.908460423788 - One electron energy = -3.884308709533 - Coulomb energy = 2.046929888701 - Exchange-Corr. energy = -1.071081602956 + Total DFT energy = -2.908460423654 + One electron energy = -3.884308635668 + Coulomb energy = 2.046929741766 + Exchange-Corr. energy = -1.071081529752 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999946012 - Total iterative time = 15.6s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-6.329073D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-6.329073D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.490261 1 He s 2 0.289854 1 He s 4 0.275598 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.909140D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.504447 1 He s 3 -1.121893 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.961071D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.213500 1 He s 2 -1.611023 1 He s 4 -0.908624 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.737614D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.947018 1 He s 1 -1.565670 1 He s 3 -1.175149 1 He s 4 0.383453 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-6.329073D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.490261 1 He s 2 0.289854 1 He s + 4 0.275598 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.909140D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.504447 1 He s 3 -1.121893 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.961071D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.213500 1 He s 2 -1.611023 1 He s + 4 -0.908624 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.737614D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.947018 1 He s 1 -1.565670 1 He s + 3 -1.175149 1 He s 4 0.383453 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 15.6s wall: 15.6s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F T F 0.000000 1.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -17975,12 +28930,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -17992,7 +28948,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18007,7 +28963,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18016,17 +28972,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 KT1 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -18035,89 +28986,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.8 + Time prior to 1st pass: 5.8 - Time after variat. SCF: 69.0 - Time prior to 1st pass: 69.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9192174999 -2.92D+00 1.91D-02 1.58D-01 69.0 - d= 0,ls=0.0,diis 2 -2.9233069492 -4.09D-03 5.33D-03 9.84D-04 69.0 - d= 0,ls=0.0,diis 3 -2.9234133031 -1.06D-04 1.31D-03 1.65D-04 69.0 - d= 0,ls=0.0,diis 4 -2.9234288989 -1.56D-05 1.34D-05 2.26D-08 69.1 - d= 0,ls=0.0,diis 5 -2.9234289010 -2.13D-09 3.47D-08 7.32D-14 69.1 + d= 0,ls=0.0,diis 1 -2.9192171644 -2.92D+00 9.57D-03 3.94D-02 5.8 + 9.57D-03 3.94D-02 + d= 0,ls=0.0,diis 2 -2.9233069120 -4.09D-03 2.67D-03 2.46D-04 5.8 + 2.67D-03 2.46D-04 + d= 0,ls=0.0,diis 3 -2.9234132989 -1.06D-04 6.53D-04 4.11D-05 5.8 + 6.53D-04 4.11D-05 + d= 0,ls=0.0,diis 4 -2.9234288988 -1.56D-05 6.69D-06 5.62D-09 5.8 + 6.69D-06 5.62D-09 + d= 0,ls=0.0,diis 5 -2.9234289009 -2.12D-09 1.72D-08 1.83D-14 5.8 + 1.72D-08 1.83D-14 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.923428901006 - One electron energy = -3.894551141169 - Coulomb energy = 2.076018771324 - Exchange-Corr. energy = -1.104896531161 + Total DFT energy = -2.923428900908 + One electron energy = -3.894551141589 + Coulomb energy = 2.076018772098 + Exchange-Corr. energy = -1.104896531417 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999942554 - Total iterative time = 0.1s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.915828D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-5.915828D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.468257 1 He s 2 0.299404 1 He s 4 0.284259 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.672200D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.491537 1 He s 3 -1.090428 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.851308D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.225741 1 He s 2 -1.585453 1 He s 4 -0.924872 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.654443D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.965804 1 He s 1 -1.563661 1 He s 3 -1.190518 1 He s 4 0.388682 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-5.915828D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.468257 1 He s 2 0.299404 1 He s + 4 0.284259 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.672200D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.491537 1 He s 3 -1.090428 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.851308D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.225741 1 He s 2 -1.585453 1 He s + 4 -0.924872 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.654443D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.965804 1 He s 1 -1.563661 1 He s + 3 -1.190518 1 He s 4 0.388682 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.1s wall: 0.1s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.071730 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 0.576727 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F T T 0.000000 1.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -18131,12 +29209,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + KT2 Method XC Functional + Slater Exchange Functional 1.072 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 0.577 local + Grid Information ---------------- Grid used for XC integration: medium @@ -18148,7 +29228,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18163,7 +29243,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18172,17 +29252,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 KT2 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -18191,89 +29266,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.8 + Time prior to 1st pass: 5.8 - Time after variat. SCF: 69.1 - Time prior to 1st pass: 69.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9350205352 -2.94D+00 1.84D-02 1.82D-01 69.1 - d= 0,ls=0.0,diis 2 -2.9399941070 -4.97D-03 7.23D-03 2.11D-03 69.2 - d= 0,ls=0.0,diis 3 -2.9402234962 -2.29D-04 1.58D-03 2.53D-04 69.2 - d= 0,ls=0.0,diis 4 -2.9402470216 -2.35D-05 1.39D-05 2.42D-08 69.2 - d= 0,ls=0.0,diis 5 -2.9402470239 -2.29D-09 6.56D-08 1.47D-13 69.2 + d= 0,ls=0.0,diis 1 -2.9350201757 -2.94D+00 9.18D-03 4.54D-02 5.8 + 9.18D-03 4.54D-02 + d= 0,ls=0.0,diis 2 -2.9399936927 -4.97D-03 3.62D-03 5.29D-04 5.9 + 3.62D-03 5.29D-04 + d= 0,ls=0.0,diis 3 -2.9402235074 -2.30D-04 7.88D-04 6.33D-05 5.9 + 7.88D-04 6.33D-05 + d= 0,ls=0.0,diis 4 -2.9402470215 -2.35D-05 7.00D-06 6.02D-09 5.9 + 7.00D-06 6.02D-09 + d= 0,ls=0.0,diis 5 -2.9402470238 -2.29D-09 3.58D-08 3.71D-14 5.9 + 3.58D-08 3.71D-14 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.940247023882 - One electron energy = -3.903191598878 - Coulomb energy = 2.095389079172 - Exchange-Corr. energy = -1.132444504177 + Total DFT energy = -2.940247023785 + One electron energy = -3.903191595721 + Coulomb energy = 2.095389074258 + Exchange-Corr. energy = -1.132444502322 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999946019 - Total iterative time = 0.1s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.994181D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-5.994181D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.471025 1 He s 2 0.303383 1 He s 4 0.275568 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.701936D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.491518 1 He s 3 -1.082111 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.845035D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.228589 1 He s 2 -1.583208 1 He s 4 -0.927356 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.652197D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.966956 1 He s 1 -1.563551 1 He s 3 -1.191688 1 He s 4 0.389098 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-5.994181D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.471025 1 He s 2 0.303383 1 He s + 4 0.275568 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.701936D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.491518 1 He s 3 -1.082111 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.845035D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.228589 1 He s 2 -1.583208 1 He s + 4 -0.927356 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.652197D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.966956 1 He s 1 -1.563551 1 He s + 3 -1.191688 1 He s 4 0.389098 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.1s wall: 0.1s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F T T F 0.000000 0.720000 + 29 F F F F T 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 T T F F F 1.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -18287,12 +29489,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + M05 metaGGA Exchange Functional 0.720 + M05 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -18304,7 +29508,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18319,7 +29523,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18328,18 +29532,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 M05 (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -18348,89 +29546,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.9 + Time prior to 1st pass: 5.9 - Time after variat. SCF: 69.2 - Time prior to 1st pass: 69.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9036283648 -2.90D+00 1.33D-02 1.30D-01 69.3 - d= 0,ls=0.0,diis 2 -2.9058729336 -2.24D-03 1.86D-03 3.87D-04 69.3 - d= 0,ls=0.0,diis 3 -2.9058859480 -1.30D-05 1.03D-04 2.13D-06 69.4 - d= 0,ls=0.0,diis 4 -2.9058860270 -7.89D-08 2.36D-05 4.42D-08 69.4 - d= 0,ls=0.0,diis 5 -2.9058860320 -4.97D-09 1.05D-06 7.00D-10 69.5 + d= 0,ls=0.0,diis 1 -2.9036282074 -2.90D+00 6.65D-03 3.25D-02 5.9 + 6.65D-03 3.25D-02 + d= 0,ls=0.0,diis 2 -2.9058729389 -2.24D-03 9.29D-04 9.68D-05 5.9 + 9.29D-04 9.68D-05 + d= 0,ls=0.0,diis 3 -2.9058859481 -1.30D-05 5.17D-05 5.32D-07 5.9 + 5.17D-05 5.32D-07 + d= 0,ls=0.0,diis 4 -2.9058860269 -7.89D-08 1.18D-05 1.10D-08 5.9 + 1.18D-05 1.10D-08 + d= 0,ls=0.0,diis 5 -2.9058860319 -4.97D-09 5.25D-07 1.75D-10 5.9 + 5.25D-07 1.75D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.905886031955 - One electron energy = -3.873080930518 - Coulomb energy = 2.028411253766 - Exchange-Corr. energy = -1.061216355203 + Total DFT energy = -2.905886031898 + One electron energy = -3.873080930036 + Coulomb energy = 2.028411252832 + Exchange-Corr. energy = -1.061216354694 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999943486 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-6.729723D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-6.729723D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496413 1 He s 4 0.281971 1 He s 2 0.271521 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.933285D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.513489 1 He s 3 -1.154462 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.998117D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.189656 1 He s 2 -1.595780 1 He s 4 -0.890454 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.618669D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.962806 1 He s 1 -1.563787 1 He s 3 -1.185645 1 He s 4 0.385856 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-6.729723D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.496413 1 He s 4 0.281971 1 He s + 2 0.271521 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.933285D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.513489 1 He s 3 -1.154462 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.998117D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.189656 1 He s 2 -1.595780 1 He s + 4 -0.890454 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.618669D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.962806 1 He s 1 -1.563787 1 He s + 3 -1.185645 1 He s 4 0.385856 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.560000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F T T F 0.000000 0.440000 + 30 F F F F T 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 T T F F F 1.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -18444,12 +29769,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.560 + M05-2X metaGGA Exchange Functional 0.440 + M05-2X Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -18461,7 +29788,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18476,7 +29803,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18485,18 +29812,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.56000000 Hartree-Fock Exchange - 1.00000000 M05-2X (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -18505,88 +29826,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.0 + Time prior to 1st pass: 6.0 - Time after variat. SCF: 69.5 - Time prior to 1st pass: 69.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9070534129 -2.91D+00 1.15D-02 6.78D-02 69.5 - d= 0,ls=0.0,diis 2 -2.9084664859 -1.41D-03 1.15D-03 1.59D-04 69.6 - d= 0,ls=0.0,diis 3 -2.9084744009 -7.92D-06 5.30D-05 2.45D-06 69.6 - d= 0,ls=0.0,diis 4 -2.9084744845 -8.36D-08 4.93D-07 2.19D-11 69.6 + d= 0,ls=0.0,diis 1 -2.9070534372 -2.91D+00 5.76D-03 1.70D-02 6.0 + 5.76D-03 1.70D-02 + d= 0,ls=0.0,diis 2 -2.9084664860 -1.41D-03 5.77D-04 3.98D-05 6.0 + 5.77D-04 3.98D-05 + d= 0,ls=0.0,diis 3 -2.9084744010 -7.92D-06 2.65D-05 6.12D-07 6.0 + 2.65D-05 6.12D-07 + d= 0,ls=0.0,diis 4 -2.9084744846 -8.36D-08 2.46D-07 5.49D-12 6.0 + 2.46D-07 5.49D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.908474484526 - One electron energy = -3.878121023825 - Coulomb energy = 2.037115754654 - Exchange-Corr. energy = -1.067469215354 + Total DFT energy = -2.908474484605 + One electron energy = -3.878121023674 + Coulomb energy = 2.037115754414 + Exchange-Corr. energy = -1.067469215346 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999942754 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-7.645300D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.645300D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.487675 1 He s 4 0.283780 1 He s 2 0.281064 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.644537D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.509381 1 He s 3 -1.142296 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.072786D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.194770 1 He s 2 -1.591113 1 He s 4 -0.895614 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.660998D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.965033 1 He s 1 -1.563939 1 He s 3 -1.191584 1 He s 4 0.388671 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.645300D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.487675 1 He s 4 0.283780 1 He s + 2 0.281064 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.644537D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.509381 1 He s 3 -1.142296 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.072786D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.194770 1 He s 2 -1.591113 1 He s + 4 -0.895614 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.660998D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.965033 1 He s 1 -1.563939 1 He s + 3 -1.191584 1 He s 4 0.388671 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.270000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F T 0.000000 0.000000 + 36 F F T T F 0.000000 1.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 T T F F F 1.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -18600,12 +30047,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06 Method XC Functional + Hartree-Fock (Exact) Exchange 0.270 + M06 Exchange Functional 1.000 + M06 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -18617,7 +30066,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18632,7 +30081,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18641,18 +30090,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.27000000 Hartree-Fock Exchange - 1.00000000 M06 (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -18661,88 +30104,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.0 + Time prior to 1st pass: 6.0 - Time after variat. SCF: 69.7 - Time prior to 1st pass: 69.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9089748699 -2.91D+00 6.08D-03 5.52D-02 69.7 - d= 0,ls=0.0,diis 2 -2.9097974468 -8.23D-04 3.21D-04 1.28D-04 69.8 - d= 0,ls=0.0,diis 3 -2.9097994092 -1.96D-06 1.23D-05 8.45D-08 69.9 - d= 0,ls=0.0,diis 4 -2.9097994117 -2.49D-09 5.35D-06 6.66D-09 70.0 + d= 0,ls=0.0,diis 1 -2.9089733153 -2.91D+00 3.04D-03 1.38D-02 6.0 + 3.04D-03 1.38D-02 + d= 0,ls=0.0,diis 2 -2.9097957961 -8.22D-04 1.60D-04 3.21D-05 6.0 + 1.60D-04 3.21D-05 + d= 0,ls=0.0,diis 3 -2.9097994087 -3.61D-06 6.37D-06 2.05D-08 6.1 + 6.37D-06 2.05D-08 + d= 0,ls=0.0,diis 4 -2.9097994114 -2.71D-09 1.90D-06 1.61D-09 6.1 + 1.90D-06 1.61D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.909799411690 - One electron energy = -3.881981925504 - Coulomb energy = 2.043463217195 - Exchange-Corr. energy = -1.071280703381 + Total DFT energy = -2.909799411379 + One electron energy = -3.881982784881 + Coulomb energy = 2.043464872196 + Exchange-Corr. energy = -1.071281498694 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 1.999999948133 + Numeric. integr. density = 1.999999948134 - Total iterative time = 0.3s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-6.715240D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-6.715242D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.503339 1 He s 2 0.276610 1 He s + 3 0.503338 1 He s 2 0.276610 1 He s 4 0.270148 1 He s - - Vector 2 Occ=0.000000D+00 E= 3.978987D-01 + + Vector 2 Occ=0.000000D+00 E= 3.978974D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.512878 1 He s 3 -1.142533 1 He s - - Vector 3 Occ=0.000000D+00 E= 2.952613D+00 + 4 1.512878 1 He s 3 -1.142534 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.952612D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.202627 1 He s 2 -1.613017 1 He s - 4 -0.897307 1 He s - - Vector 4 Occ=0.000000D+00 E= 1.649394D+01 + 4 -0.897306 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.649396D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.947813 1 He s 1 -1.565053 1 He s 3 -1.170153 1 He s 4 0.380802 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-6.715242D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.503338 1 He s 2 0.276610 1 He s + 4 0.270148 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.978974D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.512878 1 He s 3 -1.142534 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.952612D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.202627 1 He s 2 -1.613017 1 He s + 4 -0.897306 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.649396D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.947813 1 He s 1 -1.565053 1 He s + 3 -1.170153 1 He s 4 0.380802 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.3s wall: 0.3s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 T T F F F 1.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F T 0.000000 0.000000 + 34 F F T T F 0.000000 1.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -18756,12 +30325,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-L Method XC Functional + M06-L Exchange Functional 1.000 + M06-L Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -18773,7 +30343,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18788,7 +30358,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18797,17 +30367,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-L (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -18816,90 +30381,217 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.1 + Time prior to 1st pass: 6.1 - Time after variat. SCF: 70.0 - Time prior to 1st pass: 70.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9132271735 -2.91D+00 6.76D-03 2.19D-02 70.1 - d= 0,ls=0.0,diis 2 -2.9135700611 -3.43D-04 7.56D-04 4.79D-05 70.1 - d= 0,ls=0.0,diis 3 -2.9135731349 -3.07D-06 1.97D-04 1.13D-06 70.2 - d= 0,ls=0.0,diis 4 -2.9135732825 -1.48D-07 2.56D-05 6.09D-08 70.3 + d= 0,ls=0.0,diis 1 -2.9132254882 -2.91D+00 3.38D-03 5.48D-03 6.1 + 3.38D-03 5.48D-03 + d= 0,ls=0.0,diis 2 -2.9135685089 -3.43D-04 3.78D-04 1.20D-05 6.1 + 3.78D-04 1.20D-05 + d= 0,ls=0.0,diis 3 -2.9135731402 -4.63D-06 9.57D-05 2.77D-07 6.1 + 9.57D-05 2.77D-07 + d= 0,ls=0.0,diis 4 -2.9135732825 -1.42D-07 1.22D-05 1.44D-08 6.1 + 1.22D-05 1.44D-08 Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 5 -2.9135732866 -4.11D-09 1.05D-08 1.35D-14 70.4 + d= 0,ls=0.0,diis 5 -2.9135732864 -3.90D-09 1.01D-07 1.02D-13 6.2 + 1.01D-07 1.02D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.913573286646 - One electron energy = -3.889372232698 - Coulomb energy = 2.057351741980 - Exchange-Corr. energy = -1.081552795929 + Total DFT energy = -2.913573286362 + One electron energy = -3.889372098625 + Coulomb energy = 2.057351463888 + Exchange-Corr. energy = -1.081552651624 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999953497 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-6.064806D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-6.064806D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.515022 1 He s 2 0.277776 1 He s 4 0.255832 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.426631D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.495719 1 He s 3 -1.090332 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.974557D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.222454 1 He s 2 -1.607978 1 He s 4 -0.928154 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.714214D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.950689 1 He s 1 -1.565212 1 He s 3 -1.177362 1 He s 4 0.384518 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-6.064806D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.515022 1 He s 2 0.277776 1 He s + 4 0.255832 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.426631D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.495719 1 He s 3 -1.090332 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.974557D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.222454 1 He s 2 -1.607978 1 He s + 4 -0.928154 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.714214D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.950689 1 He s 1 -1.565212 1 He s + 3 -1.177362 1 He s 4 0.384518 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.4s wall: 0.4s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.540000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F T 0.000000 0.000000 + 37 F F T T F 0.000000 1.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 T T F F F 1.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -18913,12 +30605,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -18930,7 +30624,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18945,7 +30639,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18954,18 +30648,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.54000000 Hartree-Fock Exchange - 1.00000000 M06-2X (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -18974,88 +30662,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.2 + Time prior to 1st pass: 6.2 - Time after variat. SCF: 70.4 - Time prior to 1st pass: 70.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9035318925 -2.90D+00 8.28D-03 5.42D-02 70.4 - d= 0,ls=0.0,diis 2 -2.9044947391 -9.63D-04 6.82D-04 4.30D-05 70.5 - d= 0,ls=0.0,diis 3 -2.9044964552 -1.72D-06 4.95D-05 3.87D-07 70.6 - d= 0,ls=0.0,diis 4 -2.9044964767 -2.15D-08 7.15D-06 3.16D-09 70.6 + d= 0,ls=0.0,diis 1 -2.9035313911 -2.90D+00 4.14D-03 1.36D-02 6.2 + 4.14D-03 1.36D-02 + d= 0,ls=0.0,diis 2 -2.9044947328 -9.63D-04 3.42D-04 1.08D-05 6.2 + 3.42D-04 1.08D-05 + d= 0,ls=0.0,diis 3 -2.9044964550 -1.72D-06 2.48D-05 9.70D-08 6.2 + 2.48D-05 9.70D-08 + d= 0,ls=0.0,diis 4 -2.9044964765 -2.15D-08 3.58D-06 7.93D-10 6.2 + 3.58D-06 7.93D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.904496476658 - One electron energy = -3.880796589239 - Coulomb energy = 2.041423701866 - Exchange-Corr. energy = -1.065123589285 + Total DFT energy = -2.904496476549 + One electron energy = -3.880796612155 + Coulomb energy = 2.041423748088 + Exchange-Corr. energy = -1.065123612482 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999945208 - Total iterative time = 0.3s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-7.555349D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.555349D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493556 1 He s 2 0.280779 1 He s 4 0.277657 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.473621D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.512719 1 He s 3 -1.146208 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.031824D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.196428 1 He s 2 -1.600990 1 He s 4 -0.893384 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.649675D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.957143 1 He s 1 -1.564533 1 He s 3 -1.182315 1 He s 4 0.385229 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.555349D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.493556 1 He s 2 0.280779 1 He s + 4 0.277657 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.473621D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.512719 1 He s 3 -1.146208 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.031824D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.196428 1 He s 2 -1.600990 1 He s + 4 -0.893384 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.649675D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.957143 1 He s 1 -1.564533 1 He s + 3 -1.182315 1 He s 4 0.385229 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.3s wall: 0.3s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F T 0.000000 0.000000 + 35 F F T T F 0.000000 1.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 T T F F F 1.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -19069,12 +30883,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-HF Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + M06-HF Exchange Functional 1.000 + M06-HF Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -19086,7 +30902,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19101,7 +30917,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19110,18 +30926,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-HF (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -19130,88 +30940,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.3 + Time prior to 1st pass: 6.3 - Time after variat. SCF: 70.7 - Time prior to 1st pass: 70.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9013841586 -2.90D+00 1.15D-02 5.04D-02 70.7 - d= 0,ls=0.0,diis 2 -2.9025049540 -1.12D-03 4.64D-04 4.75D-05 70.8 - d= 0,ls=0.0,diis 3 -2.9025072928 -2.34D-06 2.99D-05 5.52D-07 70.9 - d= 0,ls=0.0,diis 4 -2.9025073060 -1.32D-08 2.09D-06 1.07D-09 71.0 + d= 0,ls=0.0,diis 1 -2.9013838295 -2.90D+00 5.77D-03 1.26D-02 6.3 + 5.77D-03 1.26D-02 + d= 0,ls=0.0,diis 2 -2.9025049517 -1.12D-03 2.32D-04 1.19D-05 6.3 + 2.32D-04 1.19D-05 + d= 0,ls=0.0,diis 3 -2.9025072927 -2.34D-06 1.49D-05 1.38D-07 6.3 + 1.49D-05 1.38D-07 + d= 0,ls=0.0,diis 4 -2.9025073059 -1.32D-08 1.04D-06 2.66D-10 6.3 + 1.04D-06 2.66D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.902507306028 - One electron energy = -3.879412028276 - Coulomb energy = 2.038975371913 - Exchange-Corr. energy = -1.062070649664 + Total DFT energy = -2.902507305907 + One electron energy = -3.879412026104 + Coulomb energy = 2.038975368010 + Exchange-Corr. energy = -1.062070647814 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999943314 - Total iterative time = 0.3s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-8.851947D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.851947D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.487946 1 He s 2 0.282826 1 He s 4 0.282390 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.520700D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.531758 1 He s 3 -1.196614 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.013205D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.174850 1 He s 2 -1.607495 1 He s 4 -0.860499 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.639312D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.952038 1 He s 1 -1.564747 1 He s 3 -1.174566 1 He s 4 0.381400 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.851947D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.487946 1 He s 2 0.282826 1 He s + 4 0.282390 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.520700D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.531758 1 He s 3 -1.196614 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.013205D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.174850 1 He s 2 -1.607495 1 He s + 4 -0.860499 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.639312D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.952038 1 He s 1 -1.564747 1 He s + 3 -1.174566 1 He s 4 0.381400 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.3s wall: 0.3s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.522300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 T T T T T 1.000000 1.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -19225,12 +31161,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M08-HX Method XC Functional + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + M08-HX Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -19242,7 +31180,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19257,7 +31195,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19266,18 +31204,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.52230000 Hartree-Fock Exchange - 1.00000000 M08-HX (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -19286,88 +31218,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.3 + Time prior to 1st pass: 6.3 - Time after variat. SCF: 71.0 - Time prior to 1st pass: 71.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9126781894 -2.91D+00 8.89D-03 1.82D-02 71.0 - d= 0,ls=0.0,diis 2 -2.9131538884 -4.76D-04 4.97D-04 2.93D-04 71.1 - d= 0,ls=0.0,diis 3 -2.9131585098 -4.62D-06 8.58D-05 5.48D-07 71.1 - d= 0,ls=0.0,diis 4 -2.9131585358 -2.60D-08 2.44D-06 1.04D-09 71.2 + d= 0,ls=0.0,diis 1 -2.9126784499 -2.91D+00 4.45D-03 4.56D-03 6.3 + 4.45D-03 4.56D-03 + d= 0,ls=0.0,diis 2 -2.9131538886 -4.75D-04 2.48D-04 7.32D-05 6.3 + 2.48D-04 7.32D-05 + d= 0,ls=0.0,diis 3 -2.9131585098 -4.62D-06 4.30D-05 1.37D-07 6.4 + 4.30D-05 1.37D-07 + d= 0,ls=0.0,diis 4 -2.9131585358 -2.60D-08 1.22D-06 2.60D-10 6.4 + 1.22D-06 2.60D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.913158535798 - One electron energy = -3.883138281376 - Coulomb energy = 2.045197426881 - Exchange-Corr. energy = -1.075217681303 + Total DFT energy = -2.913158535835 + One electron energy = -3.883138277511 + Coulomb energy = 2.045197418094 + Exchange-Corr. energy = -1.075217676419 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999945407 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-7.583514D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.583514D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.490719 1 He s 2 0.286048 1 He s 4 0.277143 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.140808D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.524194 1 He s 3 -1.172864 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.974107D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.189414 1 He s 2 -1.613087 1 He s 4 -0.876104 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.733405D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.946794 1 He s 1 -1.565286 1 He s 3 -1.170302 1 He s 4 0.380022 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.583514D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.490719 1 He s 2 0.286048 1 He s + 4 0.277143 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.140808D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.524194 1 He s 3 -1.172864 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.974107D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.189414 1 He s 2 -1.613087 1 He s + 4 -0.876104 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.733405D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.946794 1 He s 1 -1.565286 1 He s + 3 -1.170302 1 He s 4 0.380022 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.567900 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 T T T T T 1.000000 1.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -19381,12 +31439,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M08-SO Method XC Functional + Hartree-Fock (Exact) Exchange 0.568 + M08-SO gradient correction 1.000 + M08-SO Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -19398,7 +31458,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19413,7 +31473,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19422,18 +31482,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.56790000 Hartree-Fock Exchange - 1.00000000 M08-SO (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -19442,89 +31496,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.4 + Time prior to 1st pass: 6.4 - Time after variat. SCF: 71.2 - Time prior to 1st pass: 71.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9056707863 -2.91D+00 1.47D-02 7.08D-02 71.2 - d= 0,ls=0.0,diis 2 -2.9072264624 -1.56D-03 2.88D-03 1.33D-03 71.3 - d= 0,ls=0.0,diis 3 -2.9072570571 -3.06D-05 2.50D-04 1.99D-05 71.3 - d= 0,ls=0.0,diis 4 -2.9072576340 -5.77D-07 2.12D-05 7.05D-08 71.4 - d= 0,ls=0.0,diis 5 -2.9072576383 -4.22D-09 5.17D-07 1.14D-10 71.4 + d= 0,ls=0.0,diis 1 -2.9056703879 -2.91D+00 7.35D-03 1.77D-02 6.4 + 7.35D-03 1.77D-02 + d= 0,ls=0.0,diis 2 -2.9072264512 -1.56D-03 1.44D-03 3.33D-04 6.4 + 1.44D-03 3.33D-04 + d= 0,ls=0.0,diis 3 -2.9072570568 -3.06D-05 1.25D-04 4.97D-06 6.4 + 1.25D-04 4.97D-06 + d= 0,ls=0.0,diis 4 -2.9072576339 -5.77D-07 1.06D-05 1.76D-08 6.4 + 1.06D-05 1.76D-08 + d= 0,ls=0.0,diis 5 -2.9072576382 -4.23D-09 2.57D-07 2.86D-11 6.4 + 2.57D-07 2.86D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.907257638265 - One electron energy = -3.874100464515 - Coulomb energy = 2.029253276365 - Exchange-Corr. energy = -1.062410450116 + Total DFT energy = -2.907257638155 + One electron energy = -3.874100462127 + Coulomb energy = 2.029253271923 + Exchange-Corr. energy = -1.062410447951 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999939854 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-7.564847D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.564847D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.480988 1 He s 4 0.290866 1 He s 2 0.282820 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.298805D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.513455 1 He s 3 -1.157314 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.926477D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.205077 1 He s 2 -1.619471 1 He s 4 -0.891874 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.624819D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.941667 1 He s 1 -1.565224 1 He s 3 -1.160373 1 He s 4 0.375978 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.564847D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.480988 1 He s 4 0.290866 1 He s + 2 0.282820 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.298805D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.513455 1 He s 3 -1.157314 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.926477D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.205077 1 He s 2 -1.619471 1 He s + 4 -0.891874 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.624819D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.941667 1 He s 1 -1.565224 1 He s + 3 -1.160373 1 He s 4 0.375978 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.3s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 T T T T T 1.000000 1.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -19538,12 +31719,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M11-L Method XC Functional + M11-L gradient correction 1.000 + M11-L Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -19555,7 +31737,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19570,7 +31752,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19579,17 +31761,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M11-L (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -19598,90 +31775,217 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.5 + Time prior to 1st pass: 6.5 - Time after variat. SCF: 71.4 - Time prior to 1st pass: 71.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9165198231 -2.92D+00 2.70D-02 5.57D-02 71.5 - d= 0,ls=0.0,diis 2 -2.9187405081 -2.22D-03 2.26D-03 1.61D-03 71.5 - d= 0,ls=0.0,diis 3 -2.9187657052 -2.52D-05 5.29D-04 6.11D-06 71.6 - d= 0,ls=0.0,diis 4 -2.9187666309 -9.26D-07 3.87D-05 1.22D-07 71.6 - d= 0,ls=0.0,diis 5 -2.9187666372 -6.38D-09 1.10D-07 3.01D-13 71.7 + d= 0,ls=0.0,diis 1 -2.9165173601 -2.92D+00 1.35D-02 1.39D-02 6.5 + 1.35D-02 1.39D-02 + d= 0,ls=0.0,diis 2 -2.9187389207 -2.22D-03 1.13D-03 4.01D-04 6.5 + 1.13D-03 4.01D-04 + d= 0,ls=0.0,diis 3 -2.9187657194 -2.68D-05 2.62D-04 1.51D-06 6.5 + 2.62D-04 1.51D-06 + d= 0,ls=0.0,diis 4 -2.9187666303 -9.11D-07 1.95D-05 3.07D-08 6.5 + 1.95D-05 3.07D-08 + d= 0,ls=0.0,diis 5 -2.9187666368 -6.45D-09 2.53D-08 3.83D-14 6.5 + 2.53D-08 3.83D-14 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.918766637247 - One electron energy = -3.901471335649 - Coulomb energy = 2.085563297357 - Exchange-Corr. energy = -1.102858598955 + Total DFT energy = -2.918766636787 + One electron energy = -3.901471302172 + Coulomb energy = 2.085563217804 + Exchange-Corr. energy = -1.102858552420 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999964588 - Total iterative time = 0.3s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-6.377996D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-6.377996D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.539161 1 He s 2 0.286412 1 He s 4 0.223321 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.717702D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.533516 1 He s 3 -1.158731 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.043675D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.192744 1 He s 2 -1.636683 1 He s 4 -0.876567 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.973017D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.927008 1 He s 1 -1.567313 1 He s 3 -1.156753 1 He s 4 0.376877 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-6.377996D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.539161 1 He s 2 0.286412 1 He s + 4 0.223321 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.717702D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.533516 1 He s 3 -1.158731 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.043675D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.192744 1 He s 2 -1.636683 1 He s + 4 -0.876567 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.973017D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.927008 1 He s 1 -1.567313 1 He s + 3 -1.156753 1 He s 4 0.376877 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.3s wall: 0.3s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 T T T T T 1.000000 1.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -19696,19 +32000,21 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M11 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + M11 gradient correction 1.000 + M11 Correlation Potential 1.000 + Range-Separation Parameters --------------------------- Alpha : 0.43 Beta : 0.57 Gamma : 0.25 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -19720,7 +32026,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19735,7 +32041,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19744,25 +32050,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -19771,89 +32064,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.5 + Time prior to 1st pass: 6.5 - Time after variat. SCF: 71.7 - Time prior to 1st pass: 71.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996193 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069953 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9003603470 -2.90D+00 1.60D-02 7.82D-03 71.8 - d= 0,ls=0.0,diis 2 -2.9010066352 -6.46D-04 1.35D-03 9.53D-04 71.8 - d= 0,ls=0.0,diis 3 -2.9010316821 -2.50D-05 5.88D-04 4.73D-05 71.9 - d= 0,ls=0.0,diis 4 -2.9010331912 -1.51D-06 6.53D-05 2.38D-07 71.9 - d= 0,ls=0.0,diis 5 -2.9010332053 -1.41D-08 1.07D-07 1.68D-11 72.0 + d= 0,ls=0.0,diis 1 -2.9003603563 -2.90D+00 8.00D-03 1.95D-03 6.5 + 8.00D-03 1.95D-03 + d= 0,ls=0.0,diis 2 -2.9010066449 -6.46D-04 6.77D-04 2.38D-04 6.5 + 6.77D-04 2.38D-04 + d= 0,ls=0.0,diis 3 -2.9010316925 -2.50D-05 2.94D-04 1.18D-05 6.5 + 2.94D-04 1.18D-05 + d= 0,ls=0.0,diis 4 -2.9010332016 -1.51D-06 3.26D-05 5.94D-08 6.6 + 3.26D-05 5.94D-08 + d= 0,ls=0.0,diis 5 -2.9010332157 -1.41D-08 5.34D-08 4.20D-12 6.6 + 5.34D-08 4.20D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.901033205330 - One electron energy = -3.880257571027 - Coulomb energy = 2.039802760903 - Exchange-Corr. energy = -1.060578395206 + Total DFT energy = -2.901033215675 + One electron energy = -3.880257571944 + Coulomb energy = 2.039802762678 + Exchange-Corr. energy = -1.060578406409 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999941318 - Total iterative time = 0.3s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-7.907608D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.907608D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.477395 1 He s 2 0.293347 1 He s 4 0.287304 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.989525D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.512587 1 He s 3 -1.149277 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.907382D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.210016 1 He s 2 -1.622674 1 He s 4 -0.894158 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.775312D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.937293 1 He s 1 -1.565993 1 He s 3 -1.160448 1 He s 4 0.376785 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.907608D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.477395 1 He s 2 0.293347 1 He s + 4 0.287304 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.989525D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.512587 1 He s 3 -1.149277 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.907382D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.210016 1 He s 2 -1.622674 1 He s + 4 -0.894158 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.775312D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.937293 1 He s 1 -1.565993 1 He s + 3 -1.160448 1 He s 4 0.376785 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.3s wall: 0.3s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.038420 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F T T 0.000000 1.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -19867,12 +32287,15 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + S12g Method XC Functional + Slater Exchange Functional 1.038 local + S12g(GGA-part) Exchange Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -19884,7 +32307,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19899,7 +32322,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19908,23 +32331,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 S12g (M Swart, Chem.Phys.Lett. (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.84432515 C8 coefficient - 1.17755954 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -19933,89 +32345,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.6 + Time prior to 1st pass: 6.6 - Time after variat. SCF: 72.0 - Time prior to 1st pass: 72.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8994585888 -2.90D+00 2.64D-02 2.58D-02 72.0 - d= 0,ls=0.0,diis 2 -2.9010426039 -1.58D-03 2.52D-03 3.19D-04 72.1 - d= 0,ls=0.0,diis 3 -2.9010607180 -1.81D-05 9.00D-04 6.69D-05 72.1 - d= 0,ls=0.0,diis 4 -2.9010676925 -6.97D-06 3.92D-06 2.61D-09 72.1 - d= 0,ls=0.0,diis 5 -2.9010676927 -1.73D-10 7.08D-09 1.36D-14 72.2 + d= 0,ls=0.0,diis 1 -2.8994579994 -2.90D+00 1.32D-02 6.44D-03 6.6 + 1.32D-02 6.44D-03 + d= 0,ls=0.0,diis 2 -2.9010426353 -1.58D-03 1.26D-03 7.98D-05 6.6 + 1.26D-03 7.98D-05 + d= 0,ls=0.0,diis 3 -2.9010607259 -1.81D-05 4.49D-04 1.67D-05 6.6 + 4.49D-04 1.67D-05 + d= 0,ls=0.0,diis 4 -2.9010676924 -6.97D-06 1.96D-06 6.52D-10 6.6 + 1.96D-06 6.52D-10 + d= 0,ls=0.0,diis 5 -2.9010676925 -1.73D-10 3.62D-09 3.45D-15 6.6 + 3.62D-09 3.45D-15 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -2.901067692721 - One electron energy = -3.873857256688 - Coulomb energy = 2.029063786050 - Exchange-Corr. energy = -1.056274222083 + Total DFT energy = -2.901067692547 + One electron energy = -3.873857257526 + Coulomb energy = 2.029063787558 + Exchange-Corr. energy = -1.056274222579 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999935694 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.800529D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-5.800529D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.464685 1 He s 4 0.300730 1 He s 2 0.294120 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.611507D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.494021 1 He s 3 -1.113209 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.879765D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.220029 1 He s 2 -1.601304 1 He s 4 -0.916886 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.677747D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.953870 1 He s 1 -1.565042 1 He s 3 -1.181465 1 He s 4 0.385657 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-5.800529D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.464685 1 He s 4 0.300730 1 He s + 2 0.294120 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.611507D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.494021 1 He s 3 -1.113209 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.879765D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.220029 1 He s 2 -1.601304 1 He s + 4 -0.916886 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.677747D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.953870 1 He s 1 -1.565042 1 He s + 3 -1.181465 1 He s 4 0.385657 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.250000 + 2 F F T F F 0.000000 0.769080 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F T T 0.000000 0.750000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -20029,12 +32568,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + Slater Exchange Functional 0.769 local + S12h(GGA-part) Exchange Functional 0.750 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -20046,7 +32589,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20061,7 +32604,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20070,24 +32613,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.25000000 Hartree-Fock Exchange - 1.00000000 S12h (M Swart, Chem.Phys.Lett. (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.37705816 C8 coefficient - 1.07735222 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -20096,88 +32627,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.7 + Time prior to 1st pass: 6.7 - Time after variat. SCF: 72.2 - Time prior to 1st pass: 72.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9037588590 -2.90D+00 1.57D-02 1.72D-02 72.2 - d= 0,ls=0.0,diis 2 -2.9045428950 -7.84D-04 6.22D-04 8.68D-05 72.3 - d= 0,ls=0.0,diis 3 -2.9045460819 -3.19D-06 1.22D-04 1.93D-06 72.3 - d= 0,ls=0.0,diis 4 -2.9045462471 -1.65D-07 1.39D-06 3.50D-10 72.3 + d= 0,ls=0.0,diis 1 -2.9037584170 -2.90D+00 7.85D-03 4.31D-03 6.7 + 7.85D-03 4.31D-03 + d= 0,ls=0.0,diis 2 -2.9045428941 -7.84D-04 3.12D-04 2.17D-05 6.7 + 3.12D-04 2.17D-05 + d= 0,ls=0.0,diis 3 -2.9045460823 -3.19D-06 6.10D-05 4.82D-07 6.7 + 6.10D-05 4.82D-07 + d= 0,ls=0.0,diis 4 -2.9045462470 -1.65D-07 7.01D-07 8.92D-11 6.7 + 7.01D-07 8.92D-11 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -2.904546247094 - One electron energy = -3.878528770108 - Coulomb energy = 2.036613279170 - Exchange-Corr. energy = -1.062630756156 + Total DFT energy = -2.904546246972 + One electron energy = -3.878528727264 + Coulomb energy = 2.036613195060 + Exchange-Corr. energy = -1.062630714768 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999941041 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-6.715160D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-6.715160D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.479089 1 He s 2 0.289828 1 He s 4 0.287981 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.033862D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.503625 1 He s 3 -1.128740 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.984050D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.211968 1 He s 2 -1.607956 1 He s 4 -0.906130 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.699101D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.949602 1 He s 1 -1.565304 1 He s 3 -1.176083 1 He s 4 0.383479 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-6.715160D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.479089 1 He s 2 0.289828 1 He s + 4 0.287981 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.033862D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.503625 1 He s 3 -1.128740 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.984050D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.211968 1 He s 2 -1.607956 1 He s + 4 -0.906130 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.699101D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.949602 1 He s 1 -1.565304 1 He s + 3 -1.176083 1 He s 4 0.383479 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F T T T 0.000000 1.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -20191,12 +32848,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA Method XC Functional + SOGGA gradient correction 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -20208,7 +32867,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20223,7 +32882,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20232,17 +32891,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -20251,89 +32905,216 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.7 + Time prior to 1st pass: 6.7 - Time after variat. SCF: 72.4 - Time prior to 1st pass: 72.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8431044406 -2.84D+00 2.52D-02 1.30D-02 72.4 - d= 0,ls=0.0,diis 2 -2.8443360491 -1.23D-03 4.91D-03 1.13D-03 72.5 - d= 0,ls=0.0,diis 3 -2.8444442684 -1.08D-04 1.10D-03 9.00D-05 72.5 - d= 0,ls=0.0,diis 4 -2.8444538915 -9.62D-06 5.80D-07 1.87D-11 72.5 - d= 0,ls=0.0,diis 5 -2.8444538915 -1.94D-12 8.30D-09 1.64D-14 72.6 + d= 0,ls=0.0,diis 1 -2.8431039199 -2.84D+00 1.26D-02 3.24D-03 6.7 + 1.26D-02 3.24D-03 + d= 0,ls=0.0,diis 2 -2.8443361133 -1.23D-03 2.45D-03 2.81D-04 6.7 + 2.45D-03 2.81D-04 + d= 0,ls=0.0,diis 3 -2.8444442693 -1.08D-04 5.50D-04 2.25D-05 6.7 + 5.50D-04 2.25D-05 + d= 0,ls=0.0,diis 4 -2.8444538913 -9.62D-06 2.75D-07 4.27D-12 6.7 + 2.75D-07 4.27D-12 + d= 0,ls=0.0,diis 5 -2.8444538913 -1.71D-12 4.16D-09 4.04D-15 6.7 + 4.16D-09 4.04D-15 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.844453891460 - One electron energy = -3.865713657102 - Coulomb energy = 2.012108603620 - Exchange-Corr. energy = -0.990848837977 + Total DFT energy = -2.844453891304 + One electron energy = -3.865713657461 + Coulomb energy = 2.012108604252 + Exchange-Corr. energy = -0.990848838095 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999935894 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.634855D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-5.634855D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.473751 1 He s 4 0.300270 1 He s 2 0.285548 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.799944D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.496606 1 He s 3 -1.123254 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.901051D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.213720 1 He s 2 -1.605288 1 He s 4 -0.913003 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.681218D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.952059 1 He s 1 -1.565251 1 He s 3 -1.180193 1 He s 4 0.385206 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-5.634855D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.473751 1 He s 4 0.300270 1 He s + 2 0.285548 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.799944D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.496606 1 He s 3 -1.123254 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.901051D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.213720 1 He s 2 -1.605288 1 He s + 4 -0.913003 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.681218D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.952059 1 He s 1 -1.565251 1 He s + 3 -1.180193 1 He s 4 0.385206 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 T T T T T 1.000000 1.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -20347,12 +33128,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA11 Method XC Functional + SOGGA11 gradient correction 1.000 + SOGGA11 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -20364,7 +33146,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20379,7 +33161,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20388,17 +33170,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA11 (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -20407,94 +33184,223 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.8 + Time prior to 1st pass: 6.8 - Time after variat. SCF: 72.6 - Time prior to 1st pass: 72.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.8960149608 -2.90D+00 3.54D-02 4.22D-02 72.6 - d= 0,ls=0.0,diis 2 -2.9001172997 -4.10D-03 1.85D-02 2.79D-03 72.7 - d= 0,ls=0.0,diis 3 -2.9005354890 -4.18D-04 2.63D-03 2.46D-04 72.7 - d= 0,ls=0.0,diis 4 -2.9005691240 -3.36D-05 4.39D-04 2.08D-05 72.8 - d= 0,ls=0.0,diis 5 -2.9005703859 -1.26D-06 2.28D-04 4.55D-07 72.8 - d= 0,ls=0.0,diis 6 -2.9005704675 -8.16D-08 2.39D-05 6.49D-09 72.9 + d= 0,ls=0.0,diis 1 -2.8960099464 -2.90D+00 1.77D-02 1.06D-02 6.8 + 1.77D-02 1.06D-02 + d= 0,ls=0.0,diis 2 -2.9001161048 -4.11D-03 9.27D-03 6.98D-04 6.8 + 9.27D-03 6.98D-04 + d= 0,ls=0.0,diis 3 -2.9005353051 -4.19D-04 1.31D-03 6.19D-05 6.8 + 1.31D-03 6.19D-05 + d= 0,ls=0.0,diis 4 -2.9005691234 -3.38D-05 2.21D-04 5.20D-06 6.8 + 2.21D-04 5.20D-06 + d= 0,ls=0.0,diis 5 -2.9005703836 -1.26D-06 1.14D-04 1.15D-07 6.8 + 1.14D-04 1.15D-07 + d= 0,ls=0.0,diis 6 -2.9005704658 -8.21D-08 1.20D-05 1.64D-09 6.8 + 1.20D-05 1.64D-09 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 7 -2.9005704686 -1.06D-09 2.45D-07 6.89D-13 72.9 + d= 0,ls=0.0,diis 7 -2.9005704668 -1.08D-09 1.24D-07 1.76D-13 6.8 + 1.24D-07 1.76D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.900570468568 - One electron energy = -3.863437865546 - Coulomb energy = 2.016998259527 - Exchange-Corr. energy = -1.054130862550 + Total DFT energy = -2.900570466827 + One electron energy = -3.863437872509 + Coulomb energy = 2.016998270262 + Exchange-Corr. energy = -1.054130864580 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999920348 - Total iterative time = 0.4s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.805193D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-5.805193D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.420120 1 He s 4 0.334616 1 He s 2 0.313406 1 He s - - Vector 2 Occ=0.000000D+00 E= 2.903908D-01 + + Vector 2 Occ=0.000000D+00 E= 2.903909D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.498913 1 He s 3 -1.143875 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.904392D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.211273 1 He s 2 -1.594307 1 He s 4 -0.896802 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.680258D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.957099 1 He s 1 -1.564848 1 He s 3 -1.185274 1 He s 4 0.385987 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-5.805193D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.420120 1 He s 4 0.334616 1 He s + 2 0.313406 1 He s + + Vector 2 Occ=0.000000D+00 E= 2.903909D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.498913 1 He s 3 -1.143875 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.904392D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.211273 1 He s 2 -1.594307 1 He s + 4 -0.896802 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.680258D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.957099 1 He s 1 -1.564848 1 He s + 3 -1.185274 1 He s 4 0.385987 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.4s wall: 0.4s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.401500 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 T T T T T 1.000000 1.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -20508,12 +33414,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA11-X Method XC Functional + Hartree-Fock (Exact) Exchange 0.402 + SOGGA11-X gradient correction 1.000 + SOGGA11-X Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -20525,7 +33433,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20540,7 +33448,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20549,18 +33457,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.40150000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -20569,88 +33471,214 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.8 + Time prior to 1st pass: 6.8 - Time after variat. SCF: 73.0 - Time prior to 1st pass: 73.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9067772503 -2.91D+00 7.40D-03 1.58D-02 73.0 - d= 0,ls=0.0,diis 2 -2.9071561676 -3.79D-04 1.89D-04 4.70D-05 73.1 - d= 0,ls=0.0,diis 3 -2.9071570532 -8.86D-07 2.93D-05 2.00D-07 73.1 - d= 0,ls=0.0,diis 4 -2.9071570657 -1.25D-08 1.05D-07 8.13D-12 73.2 + d= 0,ls=0.0,diis 1 -2.9067772501 -2.91D+00 3.70D-03 3.95D-03 6.8 + 3.70D-03 3.95D-03 + d= 0,ls=0.0,diis 2 -2.9071561673 -3.79D-04 9.46D-05 1.17D-05 6.8 + 9.46D-05 1.17D-05 + d= 0,ls=0.0,diis 3 -2.9071570531 -8.86D-07 1.46D-05 4.99D-08 6.8 + 1.46D-05 4.99D-08 + d= 0,ls=0.0,diis 4 -2.9071570657 -1.25D-08 5.27D-08 2.03D-12 6.8 + 5.27D-08 2.03D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.907157065691 - One electron energy = -3.880414465695 - Coulomb energy = 2.039503929067 - Exchange-Corr. energy = -1.066246529063 + Total DFT energy = -2.907157065672 + One electron energy = -3.880414465752 + Coulomb energy = 2.039503929197 + Exchange-Corr. energy = -1.066246529117 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999945672 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-7.293075D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.293075D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.494480 1 He s 2 0.282861 1 He s 4 0.276470 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.331748D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.510093 1 He s 3 -1.138677 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.035466D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.205555 1 He s 2 -1.612795 1 He s 4 -0.899618 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.711337D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.946946 1 He s 1 -1.565407 1 He s 3 -1.172171 1 He s 4 0.381863 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.293075D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.494480 1 He s 2 0.282861 1 He s + 4 0.276470 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.331748D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.510093 1 He s 3 -1.138677 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.035466D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.205555 1 He s 2 -1.612795 1 He s + 4 -0.899618 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.711337D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.946946 1 He s 1 -1.565407 1 He s + 3 -1.172171 1 He s 4 0.381863 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.079966 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F T F T T 1.000000 1.000000 + 47 F F F T F 0.000000 0.358830 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -20664,12 +33692,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SSB-D Method XC Functional + Slater Exchange Functional 1.080 local + SSB-1 Exchange Functional 1.000 non-local + KT1 gradient correction 0.359 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + simplified PBE Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -20681,7 +33713,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20696,7 +33728,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20705,17 +33737,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SSB-D (M Swart, M Sola, FM Bickelhaupt, J.Chem.Phys. 131, 094103 (2009) doi:10.1063/1.3213193) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -20724,90 +33751,217 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.9 + Time prior to 1st pass: 6.9 - Time after variat. SCF: 73.2 - Time prior to 1st pass: 73.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995976 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069736 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9387508222 -2.94D+00 2.32D-02 6.78D-02 73.2 - d= 0,ls=0.0,diis 2 -2.9413276927 -2.58D-03 3.00D-03 3.18D-04 73.3 - d= 0,ls=0.0,diis 3 -2.9413562830 -2.86D-05 8.82D-04 6.21D-05 73.3 - d= 0,ls=0.0,diis 4 -2.9413621663 -5.88D-06 5.54D-05 2.85D-07 73.3 - d= 0,ls=0.0,diis 5 -2.9413621958 -2.96D-08 2.16D-08 1.50D-13 73.4 + d= 0,ls=0.0,diis 1 -2.9387502171 -2.94D+00 1.16D-02 1.69D-02 6.9 + 1.16D-02 1.69D-02 + d= 0,ls=0.0,diis 2 -2.9413276546 -2.58D-03 1.50D-03 7.95D-05 6.9 + 1.50D-03 7.95D-05 + d= 0,ls=0.0,diis 3 -2.9413562764 -2.86D-05 4.41D-04 1.55D-05 6.9 + 4.41D-04 1.55D-05 + d= 0,ls=0.0,diis 4 -2.9413621662 -5.89D-06 2.77D-05 7.09D-08 6.9 + 2.77D-05 7.09D-08 + d= 0,ls=0.0,diis 5 -2.9413621957 -2.95D-08 1.12D-08 3.79D-14 6.9 + 1.12D-08 3.79D-14 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -2.941362195847 - One electron energy = -3.888146529214 - Coulomb energy = 2.059802548670 - Exchange-Corr. energy = -1.113018215303 + Total DFT energy = -2.941362195680 + One electron energy = -3.888146530242 + Coulomb energy = 2.059802550482 + Exchange-Corr. energy = -1.113018215920 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999939423 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.930594D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-5.930594D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.462888 1 He s 2 0.301819 1 He s 4 0.291889 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.554211D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.493028 1 He s 3 -1.099962 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.859101D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.225220 1 He s 2 -1.594355 1 He s 4 -0.920901 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.670128D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.958276 1 He s 1 -1.564549 1 He s 3 -1.184808 1 He s 4 0.386728 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-5.930594D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.462888 1 He s 2 0.301819 1 He s + 4 0.291889 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.554211D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.493028 1 He s 3 -1.099962 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.859101D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.225220 1 He s 2 -1.594355 1 He s + 4 -0.920901 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.670128D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.958276 1 He s 1 -1.564549 1 He s + 3 -1.184808 1 He s 4 0.386728 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.250000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F T T F 0.000000 -0.250000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F T 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -20822,19 +33976,23 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 1.000 + CAM-PBE96 Exchange Functional -0.250 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.33 Short-Range HF : T - + Grid Information ---------------- Grid used for XC integration: medium @@ -20846,7 +34004,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20861,7 +34019,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20870,25 +34028,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.25000000 Hartree-Fock Exchange - 1.00000000 HSE (J Heyd, GE Scuseria, M Ernzerhof, J.Chem.Phys. 118, 8207 (2003) doi:10.1063/1.2204597) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.33 - Short-Range HF : T - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -20897,89 +34042,215 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.9 + Time prior to 1st pass: 6.9 - Time after variat. SCF: 73.4 - Time prior to 1st pass: 73.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996193 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069953 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9016841106 -2.90D+00 1.37D-02 1.31D-02 73.4 - d= 0,ls=0.0,diis 2 -2.9022429833 -5.59D-04 6.12D-04 4.16D-05 73.5 - d= 0,ls=0.0,diis 3 -2.9022453369 -2.35D-06 2.05D-04 3.50D-06 73.5 - d= 0,ls=0.0,diis 4 -2.9022456943 -3.57D-07 7.65D-08 1.44D-13 73.6 + d= 0,ls=0.0,diis 1 -2.9016835054 -2.90D+00 6.86D-03 3.29D-03 6.9 + 6.86D-03 3.29D-03 + d= 0,ls=0.0,diis 2 -2.9022429901 -5.59D-04 3.05D-04 1.04D-05 7.0 + 3.05D-04 1.04D-05 + d= 0,ls=0.0,diis 3 -2.9022453378 -2.35D-06 1.02D-04 8.73D-07 7.0 + 1.02D-04 8.73D-07 + d= 0,ls=0.0,diis 4 -2.9022456940 -3.56D-07 5.04D-08 8.44D-14 7.0 + 5.04D-08 8.44D-14 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.902245694342 - One electron energy = -3.880519891272 - Coulomb energy = 2.040116672524 - Exchange-Corr. energy = -1.061842475594 + Total DFT energy = -2.902245694017 + One electron energy = -3.880519840816 + Coulomb energy = 2.040116573417 + Exchange-Corr. energy = -1.061842426618 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999942784 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-6.280792D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-6.280792D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.483185 1 He s 2 0.289385 1 He s 4 0.283702 1 He s - + Vector 2 Occ=0.000000D+00 E= 3.762199D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.503398 1 He s 3 -1.125236 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.948449D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.212564 1 He s 2 -1.607945 1 He s 4 -0.907742 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.694081D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.949638 1 He s 1 -1.565351 1 He s 3 -1.176644 1 He s 4 0.383747 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-6.280792D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.483185 1 He s 2 0.289385 1 He s + 4 0.283702 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.762199D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.503398 1 He s 3 -1.125236 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.948449D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.212564 1 He s 2 -1.607945 1 He s + 4 -0.907742 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.694081D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.949638 1 He s 1 -1.565351 1 He s + 3 -1.176644 1 He s 4 0.383747 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F T T T 0.000000 1.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -20994,19 +34265,22 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12g(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 0.34 Gamma : 1.52 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -21018,7 +34292,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21033,7 +34307,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -21042,31 +34316,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-S12g (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.86124355 C8 coefficient - 1.20250451 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 0.34 - Gamma : 1.52 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -21075,89 +34330,215 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 7.0 + Time prior to 1st pass: 7.0 - Time after variat. SCF: 73.6 - Time prior to 1st pass: 73.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996193 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069953 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9076858558 -2.91D+00 1.50D-02 1.64D-02 73.6 - d= 0,ls=0.0,diis 2 -2.9084420332 -7.56D-04 1.02D-03 1.03D-04 73.7 - d= 0,ls=0.0,diis 3 -2.9084461921 -4.16D-06 5.74D-05 5.16D-07 73.7 - d= 0,ls=0.0,diis 4 -2.9084462320 -3.99D-08 2.19D-06 8.18D-10 73.7 + d= 0,ls=0.0,diis 1 -2.9076854697 -2.91D+00 7.51D-03 4.09D-03 7.0 + 7.51D-03 4.09D-03 + d= 0,ls=0.0,diis 2 -2.9084420287 -7.57D-04 5.12D-04 2.58D-05 7.0 + 5.12D-04 2.58D-05 + d= 0,ls=0.0,diis 3 -2.9084461922 -4.16D-06 2.87D-05 1.29D-07 7.0 + 2.87D-05 1.29D-07 + d= 0,ls=0.0,diis 4 -2.9084462319 -3.97D-08 1.10D-06 2.07D-10 7.0 + 1.10D-06 2.07D-10 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -2.908446232016 - One electron energy = -3.879166241647 - Coulomb energy = 2.037836666129 - Exchange-Corr. energy = -1.067116656498 + Total DFT energy = -2.908446231928 + One electron energy = -3.879166204531 + Coulomb energy = 2.037836592926 + Exchange-Corr. energy = -1.067116620323 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999941282 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-7.015545D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.015545D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.479233 1 He s 2 0.290243 1 He s 4 0.287394 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.170935D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.505726 1 He s 3 -1.133288 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.014488D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.210007 1 He s 2 -1.608708 1 He s 4 -0.902976 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.700981D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.949037 1 He s 1 -1.565337 1 He s 3 -1.175338 1 He s 4 0.383115 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.015545D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.479233 1 He s 2 0.290243 1 He s + 4 0.287394 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.170935D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.505726 1 He s 3 -1.133288 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.014488D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.210007 1 He s 2 -1.608708 1 He s + 4 -0.902976 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.700981D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.949037 1 He s 1 -1.565337 1 He s + 3 -1.175338 1 He s 4 0.383115 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F T T T 0.000000 1.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 2 Alpha electrons : 1 @@ -21172,19 +34553,22 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12h(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Range-Separation Parameters --------------------------- Alpha : 0.25 Beta : 0.11 Gamma : 0.49 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -21196,7 +34580,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21211,7 +34595,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -21220,31 +34604,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-S12h (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.37999939 C8 coefficient - 1.08034183 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - - Range-Separation Parameters - --------------------------- - Alpha : 0.25 - Beta : 0.11 - Gamma : 0.49 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -21253,71 +34618,130 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 7.1 + Time prior to 1st pass: 7.1 - Time after variat. SCF: 73.7 - Time prior to 1st pass: 73.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996193 - Stack Space remaining (MW): 13.11 13107074 + Heap Space remaining (MW): 13.07 13069953 + Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.9041188011 -2.90D+00 1.52D-02 1.84D-02 73.8 - d= 0,ls=0.0,diis 2 -2.9049175394 -7.99D-04 8.99D-04 1.05D-04 73.8 - d= 0,ls=0.0,diis 3 -2.9049216662 -4.13D-06 9.42D-05 1.19D-06 73.9 - d= 0,ls=0.0,diis 4 -2.9049217622 -9.60D-08 4.32D-06 3.23D-09 73.9 + d= 0,ls=0.0,diis 1 -2.9041184233 -2.90D+00 7.60D-03 4.60D-03 7.1 + 7.60D-03 4.60D-03 + d= 0,ls=0.0,diis 2 -2.9049175364 -7.99D-04 4.50D-04 2.62D-05 7.1 + 4.50D-04 2.62D-05 + d= 0,ls=0.0,diis 3 -2.9049216664 -4.13D-06 4.71D-05 2.98D-07 7.1 + 4.71D-05 2.98D-07 + d= 0,ls=0.0,diis 4 -2.9049217621 -9.58D-08 2.16D-06 8.12D-10 7.1 + 2.16D-06 8.12D-10 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -2.904921762209 - One electron energy = -3.877808247217 - Coulomb energy = 2.035200175766 - Exchange-Corr. energy = -1.062313690758 + Total DFT energy = -2.904921762121 + One electron energy = -3.877808210070 + Coulomb energy = 2.035200102497 + Exchange-Corr. energy = -1.062313654548 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999940961 - Total iterative time = 0.2s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-6.967328D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-6.967328D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.479676 1 He s 2 0.288890 1 He s 4 0.288177 1 He s - + Vector 2 Occ=0.000000D+00 E= 4.186888D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.504936 1 He s 3 -1.132451 1 He s - + Vector 3 Occ=0.000000D+00 E= 3.007197D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.210077 1 He s 2 -1.608206 1 He s 4 -0.903959 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.701319D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.949618 1 He s 1 -1.565279 1 He s 3 -1.175832 1 He s 4 0.383313 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-6.967328D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.479676 1 He s 2 0.288890 1 He s + 4 0.288177 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.186888D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.504936 1 He s 3 -1.132451 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.007197D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.210077 1 He s 2 -1.608206 1 He s + 4 -0.903959 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.701319D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.949618 1 He s 1 -1.565279 1 He s + 3 -1.175832 1 He s 4 0.383313 1 He s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.2s wall: 0.2s + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -21328,11 +34752,12 @@ set dft:direct F ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1.28e+04 1.28e+04 5.56e+04 2.19e+04 2.74e+04 0 0 1.26e+04 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 5.88e+06 1.54e+06 3.51e+06 0.00e+00 0.00e+00 1.01e+05 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 4992 bytes +calls: 1.87e+04 1.87e+04 5.20e+04 2.16e+04 1.89e+04 0 0 4628 +number of processes/call 1.12e+00 1.15e+00 1.27e+00 0.00e+00 0.00e+00 +bytes total: 5.45e+06 1.89e+06 2.41e+06 0.00e+00 0.00e+00 3.70e+04 +bytes remote: 2.03e+05 1.01e+05 1.66e+05 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 8320 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -21341,25 +34766,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 23 49 + maximum number of blocks 23 54 current total bytes 0 0 - maximum total bytes 1938104 22509576 - maximum total K-bytes 1939 22510 + maximum total bytes 1348232 22509680 + maximum total K-bytes 1349 22510 maximum total M-bytes 2 23 - - - NWChem Input Module - ------------------- - - - - - + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong @@ -21367,23 +34785,25 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- + + AUTHORS + ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, - J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, + S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. Wong, Z. Zhang. + A. T. Wong, Z. Zhang. - Total times cpu: 73.9s wall: 74.5s + Total times cpu: 7.1s wall: 8.7s diff --git a/QA/tests/nwxc_nwdft_1kr/nwxc_nwdft_1kr.nw b/QA/tests/nwxc_nwdft_1kr/nwxc_nwdft_1kr.nw index 5101d2ebcf..be6c2fa550 100644 --- a/QA/tests/nwxc_nwdft_1kr/nwxc_nwdft_1kr.nw +++ b/QA/tests/nwxc_nwdft_1kr/nwxc_nwdft_1kr.nw @@ -56,6 +56,7 @@ end # LDA exchange set "dft:weight derivatives" T +set "dft:pstat" T dft vectors input atomic xc slater @@ -151,7 +152,7 @@ task dft energy dft direct vectors input atomic - xc xbnl07 hfexch 1.00 + xc xbnl07 hfexch cam 0.5 cam_alpha 0.0 cam_beta 1.0 end task dft energy @@ -159,7 +160,7 @@ task dft energy dft direct vectors input atomic - xc xcamb88 hfexch 1.00 + xc xcamb88 hfexch cam 0.33 cam_alpha 0.19 cam_beta 0.46 end task dft energy @@ -167,14 +168,14 @@ task dft energy dft direct vectors input atomic - xc xcamlsd hfexch 1.00 + xc xcamlsd hfexch cam 0.3 cam_alpha 0.5 cam_beta 0.5 end task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs dft vectors input atomic @@ -308,7 +309,7 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs # meta-GGA exchange @@ -444,6 +445,7 @@ dft xc hfexch optc end task dft energy +set dft:scftype RHF dft vectors input atomic @@ -874,7 +876,7 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs dft vectors input atomic @@ -935,4 +937,4 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs diff --git a/QA/tests/nwxc_nwdft_1kr/nwxc_nwdft_1kr.out b/QA/tests/nwxc_nwdft_1kr/nwxc_nwdft_1kr.out index 8419feb2fa..3e4dfecd6b 100644 --- a/QA/tests/nwxc_nwdft_1kr/nwxc_nwdft_1kr.out +++ b/QA/tests/nwxc_nwdft_1kr/nwxc_nwdft_1kr.out @@ -1,6 +1,6 @@ -All connections between all procs tested: SUCCESS argument 1 = nwxc_nwdft_1kr.nw - +All connections between all procs tested: SUCCESS + ============================== echo of input deck ============================== @@ -62,6 +62,7 @@ end # LDA exchange set "dft:weight derivatives" T +set "dft:pstat" T dft vectors input atomic xc slater @@ -70,6 +71,12 @@ task dft energy # GGA exchange +dft + vectors input atomic + xc becke86b +end +task dft energy + dft vectors input atomic xc becke88 @@ -151,28 +158,28 @@ task dft energy dft direct vectors input atomic - xc xbnl07 -# cam 0.5 cam_alpha 0.0 cam_beta 1.0 + xc xbnl07 hfexch + cam 0.5 cam_alpha 0.0 cam_beta 1.0 end task dft energy dft direct vectors input atomic - xc xcamb88 -# cam 0.33 cam_alpha 0.19 cam_beta 0.46 + xc xcamb88 hfexch + cam 0.33 cam_alpha 0.19 cam_beta 0.46 end task dft energy dft direct vectors input atomic - xc xcamlsd -# cam 0.3 cam_alpha 0.5 cam_beta 0.5 + xc xcamlsd hfexch + cam 0.3 cam_alpha 0.5 cam_beta 0.5 end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F #unset int:cando_txs @@ -214,13 +221,13 @@ task dft energy dft vectors input atomic - xc xrevpbe + xc revpbe end task dft energy dft vectors input atomic - xc xrpbe + xc rpbe end task dft energy @@ -293,7 +300,8 @@ task dft energy dft direct vectors input atomic - xc xm11 + xc xm11 hfexch + cam 0.25 cam_alpha 0.428 cam_beta 0.572 end task dft energy @@ -301,11 +309,11 @@ dft direct vectors input atomic xc xwpbe 1.00 hfexch 1.00 -# cam 0.3 cam_alpha 0.00 cam_beta 1.00 + cam 0.3 cam_alpha 0.00 cam_beta 1.00 end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F #unset int:cando_txs @@ -438,10 +446,12 @@ end task dft energy dft + odft vectors input atomic xc hfexch optc end task dft energy +set dft:scftype RHF dft vectors input atomic @@ -703,13 +713,13 @@ task dft energy dft vectors input atomic - xc revpbe + xc revpbe cpbe96 end task dft energy dft vectors input atomic - xc rpbe + xc rpbe cpbe96 end task dft energy @@ -781,13 +791,13 @@ task dft energy dft vectors input atomic - xc pkzb99 + xc xpkzb99 cpkzb99 end task dft energy dft vectors input atomic - xc tpss03 + xc xtpss03 ctpss03 end task dft energy @@ -870,7 +880,7 @@ dft end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F #unset int:cando_txs @@ -931,7 +941,7 @@ dft end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F #unset int:cando_txs ================================================================================ @@ -939,26 +949,26 @@ set dft:direct F - - + + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + Copyright (c) 1994-2013 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -975,19 +985,19 @@ set dft:direct F --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-trunk/QA/../bin/LINUX64/nwchem - date = Thu Mar 13 19:38:51 2014 + program = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../bin/LINUX64/nwchem + date = Thu May 14 18:49:47 2015 - compiled = Thu_Mar_13_19:02:23_2014 - source = /home/d3y133/nwchem-dev/nwchem-trunk + compiled = Thu_May_14_18:45:55_2015 + source = /home/d3y133/nwchem-dev/nwchem-trunk-multivar nwchem branch = Development nwchem revision = 23985 ga revision = 10292 input = nwxc_nwdft_1kr.nw prefix = nwxc_dat. - data base = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.db + data base = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -1005,37 +1015,37 @@ set dft:direct F Directory information --------------------- - - 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir - - - - + + 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Kr 36.0000 0.00000000 0.00000000 0.00000000 - + Atomic Mass ----------- - + Kr 83.912000 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -1044,16 +1054,17 @@ set dft:direct F X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 1 geometry Kr 0.00000000 0.00000000 0.00000000 - + library name resolved from: environment - library file name is: + library file name is: < + /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../src/basis/libraries/> Basis "ao basis" -> "" (cartesian) ----- @@ -1063,46 +1074,46 @@ set dft:direct F -------------- --------------------------------------------------------- 1 S 1.21095870E+05 -0.001706 1 S 1.81794990E+04 -0.013037 - 1 S 4.13502440E+03 -0.064992 + 1 S 4.13502440E+03 -0.064991 1 S 1.16656060E+03 -0.223668 1 S 3.79525840E+02 -0.466584 1 S 1.30876050E+02 -0.371501 - - 2 S 2.53481930E+02 0.109727 + + 2 S 2.53481930E+02 0.109726 2 S 3.00462320E+01 -0.630180 2 S 1.25257890E+01 -0.444245 - + 3 S 2.32690980E+01 -0.234361 3 S 3.86788750E+00 0.735189 3 S 1.64368020E+00 0.398380 - + 4 S 2.79045650E+00 0.230577 - 4 S 4.67648500E-01 -0.724947 - + 4 S 4.67648500E-01 -0.724946 + 5 S 1.75089900E-01 1.000000 - - 6 P 1.65988440E+03 -0.008320 + + 6 P 1.65988440E+03 -0.008319 6 P 3.92520060E+02 -0.063394 6 P 1.24894960E+02 -0.250020 6 P 4.54285890E+01 -0.504927 6 P 1.70162090E+01 -0.349796 - + 7 P 9.39873930E+00 -0.329014 7 P 3.81506190E+00 -0.543818 7 P 1.57176670E+00 -0.232457 - + 8 P 8.10174500E-01 0.337334 8 P 3.06474700E-01 0.535293 - + 9 P 1.09354000E-01 1.000000 - + 10 D 6.78193990E+01 0.058072 10 D 1.90035410E+01 0.281278 10 D 6.18903150E+00 0.530105 10 D 1.91929950E+00 0.400853 - + 11 D 4.02000000E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -1112,13 +1123,86 @@ set dft:direct F Kr user specified 11 29 5s4p2d - + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1136,12 +1220,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1153,7 +1236,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1168,7 +1251,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1177,17 +1260,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Slater Exchange (JC Slater, Phys.Rev. 81, 385 (1951) doi:10.1103/PhysRev.81.385) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -1196,234 +1274,344 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 - Time after variat. SCF: 0.7 - Time prior to 1st pass: 0.7 - - #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% + #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.47 12467906 + Heap Space remaining (MW): 12.89 12885716 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2746.2923918927 -2.75D+03 1.24D-02 3.04D+00 1.3 - d= 0,ls=0.0,diis 2 -2746.3020629220 -9.67D-03 4.52D-03 7.42D-03 1.4 - d= 0,ls=0.0,diis 3 -2746.3022507787 -1.88D-04 2.53D-03 2.46D-03 1.5 - d= 0,ls=0.0,diis 4 -2746.3025567686 -3.06D-04 4.01D-04 6.00D-05 1.6 - d= 0,ls=0.0,diis 5 -2746.3025669426 -1.02D-05 3.06D-06 2.67D-09 1.7 - d= 0,ls=0.0,diis 6 -2746.3025669431 -5.39D-10 3.72D-08 6.16D-13 1.8 + d= 0,ls=0.0,diis 1 -2746.2923917557 -2.75D+03 1.24D-02 3.04D+00 0.3 + d= 0,ls=0.0,diis 2 -2746.3020627810 -9.67D-03 4.52D-03 7.42D-03 0.3 + d= 0,ls=0.0,diis 3 -2746.3022507757 -1.88D-04 2.53D-03 2.46D-03 0.3 + d= 0,ls=0.0,diis 4 -2746.3025567675 -3.06D-04 4.01D-04 6.00D-05 0.3 + d= 0,ls=0.0,diis 5 -2746.3025669413 -1.02D-05 3.06D-06 2.67D-09 0.3 + d= 0,ls=0.0,diis 6 -2746.3025669418 -5.34D-10 3.75D-08 6.25D-13 0.3 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2746.302566943147 - One electron energy = -3826.298668354077 - Coulomb energy = 1168.358346331798 - Exchange-Corr. energy = -88.362244920869 + Total DFT energy = -2746.302566941823 + One electron energy = -3826.298668273777 + Coulomb energy = 1168.358346249600 + Exchange-Corr. energy = -88.362244917646 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999985681 - Total iterative time = 1.1s - + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.061680D+00 - MO Center= -2.9D-16, -3.0D-17, -1.5D-16, r^2= 9.8D-02 + MO Center= -2.4D-17, -1.4D-16, -4.8D-18, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.786841 1 Kr pz 10 -0.682380 1 Kr py - 8 -0.324986 1 Kr pz 9 -0.317328 1 Kr px - 7 0.281841 1 Kr py - + 11 0.808491 1 Kr pz 10 -0.598772 1 Kr py + 9 0.416259 1 Kr px 8 -0.333928 1 Kr pz + 7 0.247309 1 Kr py 6 -0.171926 1 Kr px + Vector 9 Occ=2.000000D+00 E=-7.061680D+00 - MO Center= -2.3D-17, -1.6D-16, -2.2D-16, r^2= 9.8D-02 + MO Center= -1.0D-16, -1.0D-16, -5.2D-17, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.876789 1 Kr px 10 -0.618980 1 Kr py - 6 -0.362137 1 Kr px 7 0.255655 1 Kr py - 11 -0.183201 1 Kr pz - + 9 0.777427 1 Kr px 11 -0.669792 1 Kr pz + 10 -0.363927 1 Kr py 6 -0.321098 1 Kr px + 8 0.276641 1 Kr pz 7 0.150311 1 Kr py + Vector 10 Occ=2.000000D+00 E=-3.035320D+00 - MO Center= 3.0D-16, 1.4D-16, 1.9D-16, r^2= 1.1D-01 + MO Center= 9.9D-17, -7.8D-18, 1.4D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.446306 1 Kr dxy 22 0.931076 1 Kr dyz - + 20 1.369695 1 Kr dxz 22 0.759856 1 Kr dyz + 19 -0.705765 1 Kr dxy + Vector 11 Occ=2.000000D+00 E=-3.035320D+00 - MO Center= -1.7D-17, 7.4D-17, 7.1D-17, r^2= 1.1D-01 + MO Center= 1.4D-18, 1.7D-17, 1.0D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.347425 1 Kr dyz 19 -0.876544 1 Kr dxy - 20 -0.612085 1 Kr dxz - + 22 1.522419 1 Kr dyz 20 -0.789785 1 Kr dxz + Vector 12 Occ=2.000000D+00 E=-3.035320D+00 - MO Center= 3.6D-16, 7.7D-17, 1.4D-16, r^2= 1.1D-01 + MO Center= 1.9D-16, 2.3D-16, 1.4D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.607422 1 Kr dxz 22 0.525674 1 Kr dyz - 19 -0.314351 1 Kr dxy - + 19 1.538147 1 Kr dxy 20 0.671497 1 Kr dxz + 22 0.229500 1 Kr dyz 21 -0.167650 1 Kr dyy + Vector 13 Occ=2.000000D+00 E=-3.035320D+00 - MO Center= 2.2D-17, 1.2D-16, 2.9D-16, r^2= 1.1D-01 + MO Center= 1.9D-16, 2.4D-17, 2.3D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.914457 1 Kr dzz 21 -0.792686 1 Kr dyy - + 23 -0.883549 1 Kr dzz 18 0.828441 1 Kr dxx + Vector 14 Occ=2.000000D+00 E=-3.035320D+00 - MO Center= 2.0D-16, 9.1D-17, 5.3D-17, r^2= 1.1D-01 + MO Center= 1.1D-16, 3.5D-16, 1.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.985571 1 Kr dxx 21 -0.598258 1 Kr dyy - 23 -0.387313 1 Kr dzz - + 21 0.977130 1 Kr dyy 18 -0.542717 1 Kr dxx + 23 -0.434413 1 Kr dzz 19 0.262923 1 Kr dxy + Vector 15 Occ=2.000000D+00 E=-7.710008D-01 - MO Center= 1.5D-14, 2.0D-14, 2.1D-14, r^2= 8.2D-01 + MO Center= 1.9D-14, 1.9D-14, 2.0D-14, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.672655 1 Kr s 3 0.494579 1 Kr s 5 -0.464148 1 Kr s 2 0.175261 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-2.984218D-01 - MO Center= -6.2D-15, 8.4D-15, -3.2D-16, r^2= 1.3D+00 + MO Center= 9.2D-15, 7.9D-15, 1.3D-14, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.707736 1 Kr px 14 0.505035 1 Kr pz - 9 0.333772 1 Kr px 11 0.238178 1 Kr pz - 15 0.231027 1 Kr px 17 0.164859 1 Kr pz - + 12 0.695837 1 Kr px 13 -0.522123 1 Kr py + 9 0.328161 1 Kr px 10 -0.246236 1 Kr py + 15 0.227143 1 Kr px 16 -0.170437 1 Kr py + Vector 17 Occ=2.000000D+00 E=-2.984218D-01 - MO Center= 7.1D-15, -4.1D-15, 7.9D-15, r^2= 1.3D+00 + MO Center= -1.9D-15, -4.8D-15, -6.5D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.869420 1 Kr py 10 0.410024 1 Kr py - 16 0.283806 1 Kr py - + 14 0.589252 1 Kr pz 13 0.511788 1 Kr py + 12 0.384262 1 Kr px 11 0.277895 1 Kr pz + 10 0.241362 1 Kr py 17 0.192350 1 Kr pz + 9 0.181220 1 Kr px 16 0.167063 1 Kr py + Vector 18 Occ=2.000000D+00 E=-2.984218D-01 - MO Center= 1.0D-14, 7.3D-15, 3.5D-15, r^2= 1.3D+00 + MO Center= 8.0D-15, 5.8D-15, 8.3D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.707957 1 Kr pz 12 -0.505510 1 Kr px - 11 0.333876 1 Kr pz 9 -0.238401 1 Kr px - 17 0.231099 1 Kr pz 15 -0.165014 1 Kr px - + 14 0.639987 1 Kr pz 13 -0.471448 1 Kr py + 12 -0.353491 1 Kr px 11 0.301822 1 Kr pz + 10 -0.222337 1 Kr py 17 0.208912 1 Kr pz + 9 -0.166708 1 Kr px 16 -0.153895 1 Kr py + Vector 19 Occ=0.000000D+00 E= 2.932282D-01 - MO Center= 1.8D-12, 9.0D-13, 4.3D-12, r^2= 3.6D+00 + MO Center= 4.0D-13, 2.5D-13, 4.0D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.151083 1 Kr pz 14 -1.013002 1 Kr pz - 15 0.476665 1 Kr px 12 -0.419485 1 Kr px - 11 -0.336419 1 Kr pz 16 0.237798 1 Kr py - 13 -0.209272 1 Kr py - + 17 1.259706 1 Kr pz 14 -1.108595 1 Kr pz + 11 -0.368166 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 2.932282D-01 - MO Center= 1.4D-12, 1.5D-13, -6.2D-13, r^2= 3.6D+00 + MO Center= 3.2D-12, 2.0D-13, -3.3D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.157047 1 Kr px 12 -1.018251 1 Kr px - 17 -0.504680 1 Kr pz 14 0.444140 1 Kr pz - 9 -0.338162 1 Kr px - + 15 1.259246 1 Kr px 12 -1.108190 1 Kr px + 9 -0.368031 1 Kr px + Vector 21 Occ=0.000000D+00 E= 2.932282D-01 - MO Center= -3.9D-13, 2.3D-12, -3.2D-13, r^2= 3.6D+00 + MO Center= -1.9D-13, 2.8D-12, -1.6D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.239722 1 Kr py 13 -1.091009 1 Kr py - 10 -0.362325 1 Kr py 15 -0.206838 1 Kr px - 12 0.182027 1 Kr px 17 -0.170458 1 Kr pz - 14 0.150010 1 Kr pz - + 16 1.263578 1 Kr py 13 -1.112002 1 Kr py + 10 -0.369297 1 Kr py + Vector 22 Occ=0.000000D+00 E= 2.967141D-01 - MO Center= -2.8D-12, -3.4D-12, -3.4D-12, r^2= 2.7D+00 + MO Center= -3.4D-12, -3.3D-12, -3.5D-12, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.513831 1 Kr s 4 1.906173 1 Kr s 24 -0.692155 1 Kr dxx 27 -0.692155 1 Kr dyy 29 -0.692155 1 Kr dzz 3 -0.299436 1 Kr s 2 0.195116 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.038657D-01 - MO Center= 1.2D-15, -3.9D-15, -8.9D-15, r^2= 1.2D+00 + MO Center= -5.3D-15, -4.3D-15, -9.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.471522 1 Kr dyz 26 -0.934956 1 Kr dxz - 22 -0.332650 1 Kr dyz 20 0.211355 1 Kr dxz - 27 0.158045 1 Kr dyy - + 29 0.972521 1 Kr dzz 24 -0.497794 1 Kr dxx + 27 -0.474727 1 Kr dyy 25 -0.450567 1 Kr dxy + 23 -0.219847 1 Kr dzz 26 -0.199648 1 Kr dxz + 28 0.185879 1 Kr dyz + Vector 24 Occ=0.000000D+00 E= 5.038657D-01 - MO Center= -5.5D-15, -3.4D-15, -4.4D-15, r^2= 1.2D+00 + MO Center= -9.9D-15, -5.9D-15, -6.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.414343 1 Kr dxz 28 0.836549 1 Kr dyz - 25 -0.574241 1 Kr dxy 20 -0.319725 1 Kr dxz - 22 -0.189109 1 Kr dyz 27 0.160644 1 Kr dyy - + 26 1.430773 1 Kr dxz 28 1.006847 1 Kr dyz + 20 -0.323439 1 Kr dxz 22 -0.227607 1 Kr dyz + 25 -0.189848 1 Kr dxy + Vector 25 Occ=0.000000D+00 E= 5.038657D-01 - MO Center= -1.1D-14, -1.1D-14, -4.5D-15, r^2= 1.2D+00 + MO Center= -3.7D-15, -1.5D-15, 1.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.603162 1 Kr dxy 26 0.483230 1 Kr dxz - 19 -0.362409 1 Kr dxy 28 0.348818 1 Kr dyz - 24 0.232681 1 Kr dxx 29 -0.199422 1 Kr dzz - + 24 0.779678 1 Kr dxx 27 -0.744169 1 Kr dyy + 28 0.646901 1 Kr dyz 26 -0.571008 1 Kr dxz + 25 0.211944 1 Kr dxy 18 -0.176253 1 Kr dxx + 21 0.168226 1 Kr dyy + Vector 26 Occ=0.000000D+00 E= 5.038657D-01 - MO Center= -5.3D-15, 1.0D-15, -7.3D-15, r^2= 1.2D+00 + MO Center= -8.5D-15, -7.1D-15, -1.4D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.870936 1 Kr dxx 29 -0.835426 1 Kr dzz - 25 -0.443631 1 Kr dxy 18 -0.196883 1 Kr dxx - 23 0.188855 1 Kr dzz - + 28 1.224632 1 Kr dyz 26 -0.698525 1 Kr dxz + 25 0.606941 1 Kr dxy 27 0.453862 1 Kr dyy + 24 -0.414903 1 Kr dxx 22 -0.276839 1 Kr dyz + 20 0.157908 1 Kr dxz + Vector 27 Occ=0.000000D+00 E= 5.038657D-01 - MO Center= -2.7D-15, -1.1D-14, -3.2D-15, r^2= 1.2D+00 + MO Center= -3.6D-15, -5.5D-15, -2.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.992621 1 Kr dyy 29 -0.542764 1 Kr dzz - 24 -0.449857 1 Kr dxx 28 -0.358322 1 Kr dyz - 21 -0.224391 1 Kr dyy - + 25 1.569393 1 Kr dxy 26 0.463020 1 Kr dxz + 28 -0.385809 1 Kr dyz 19 -0.354775 1 Kr dxy + 29 0.299737 1 Kr dzz 27 -0.219848 1 Kr dyy + Vector 28 Occ=0.000000D+00 E= 1.766298D+00 - MO Center= -1.3D-15, -1.2D-15, -1.1D-15, r^2= 1.7D+00 + MO Center= -1.3D-15, -1.2D-15, -1.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.056773 1 Kr s 24 -1.976710 1 Kr dxx 27 -1.976710 1 Kr dyy 29 -1.976710 1 Kr dzz 3 -0.957189 1 Kr s 4 -0.499109 1 Kr s 2 -0.160235 1 Kr s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.99E-4 3.00E-4 3.03E-4 5.05E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.11 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft: xc 6 6 6 0.16 0.16 0.16 0.16 0.16 0.16 2.69E-2 0.0 0.0 0.0 +dft:xcrho 42 60 66 1.60E-2 1.85E-2 2.50E-2 1.90E-2 2.00E-2 2.08E-2 3.15E-4 0.0 0.0 0.0 +dft:tabcd 42 60 66 1.30E-2 1.35E-2 1.40E-2 1.32E-2 1.37E-2 1.43E-2 2.17E-4 0.0 0.0 0.0 +dft:ebf 42 60 66 1.20E-2 1.40E-2 1.60E-2 1.27E-2 1.34E-2 1.39E-2 2.11E-4 0.0 0.0 0.0 +dft:excf 42 60 66 0.0 2.50E-4 1.00E-3 9.20E-4 9.43E-4 9.66E-4 1.46E-5 0.0 0.0 0.0 +dft:diag 7 7 7 9.99E-4 1.00E-3 1.00E-3 9.81E-4 9.82E-4 9.84E-4 1.41E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 5.03E-5 5.29E-5 5.51E-5 9.18E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 1.00E-3 1.00E-3 1.00E-3 8.01E-4 8.03E-4 8.05E-4 1.34E-4 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.00E-3 2.00E-3 2.93E-3 2.94E-3 2.94E-3 4.90E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.16 0.16 0.16 0.16 0.16 0.16 2.70E-2 0.0 0.0 0.0 +dft:dgemm 49 49 49 2.00E-3 2.00E-3 2.00E-3 2.03E-3 2.08E-3 2.11E-3 4.30E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.75E-3 4.00E-3 3.91E-3 3.95E-3 3.98E-3 3.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.28 0.28 0.29 0.30 0.30 0.30 0.30 0.0 0.0 0.0 +dft:total 1 1 1 0.30 0.30 0.31 0.33 0.33 0.33 0.33 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.36D+02 + with a timing overhead of 1.34D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 1.8s wall: 1.8s - - + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F T T F 0.000000 1.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1441,12 +1629,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1986 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -1458,7 +1645,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1473,7 +1660,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1482,17 +1669,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Becke88 Exchange (AD Becke, Phys.Rev.A 38, 3098 (1988) doi:10.1103/PhysRevA.38.3098) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -1501,227 +1683,755 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 - Time after variat. SCF: 2.4 - Time prior to 1st pass: 2.4 - - #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% + #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.47 12467906 + Heap Space remaining (MW): 12.89 12885716 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2751.5247929085 -2.75D+03 9.66D-03 7.20D-01 3.3 - d= 0,ls=0.0,diis 2 -2751.5307558591 -5.96D-03 2.88D-03 3.63D-03 3.6 - d= 0,ls=0.0,diis 3 -2751.5308639605 -1.08D-04 1.62D-03 9.53D-04 3.8 - d= 0,ls=0.0,diis 4 -2751.5309796434 -1.16D-04 3.00D-04 3.37D-05 4.1 - d= 0,ls=0.0,diis 5 -2751.5309853589 -5.72D-06 1.38D-06 5.64D-10 4.4 - d= 0,ls=0.0,diis 6 -2751.5309853591 -1.11D-10 5.04D-09 1.61D-14 4.6 + d= 0,ls=0.0,diis 1 -2751.5233767006 -2.75D+03 1.02D-02 6.51D-01 0.6 + d= 0,ls=0.0,diis 2 -2751.5293017199 -5.93D-03 3.96D-03 4.90D-03 0.6 + d= 0,ls=0.0,diis 3 -2751.5294438858 -1.42D-04 2.16D-03 1.75D-03 0.7 + d= 0,ls=0.0,diis 4 -2751.5296750223 -2.31D-04 3.06D-04 3.40D-05 0.7 + d= 0,ls=0.0,diis 5 -2751.5296809512 -5.93D-06 1.47D-06 6.31D-10 0.7 + d= 0,ls=0.0,diis 6 -2751.5296809513 -1.27D-10 9.41D-09 4.91D-14 0.8 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2751.530985359056 - One electron energy = -3826.743318812138 - Coulomb energy = 1168.834526051814 - Exchange-Corr. energy = -93.622192598732 + Total DFT energy = -2751.529680951280 + One electron energy = -3826.597276621288 + Coulomb energy = 1168.683567762979 + Exchange-Corr. energy = -93.615972092971 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 35.999999985646 + + Total iterative time = 0.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.098314D+00 + MO Center= -5.8D-16, 4.5D-17, -1.5D-16, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.052991 1 Kr px 6 -0.434169 1 Kr px + 11 0.224797 1 Kr pz 10 0.168811 1 Kr py + + Vector 9 Occ=2.000000D+00 E=-7.098314D+00 + MO Center= 2.9D-16, -3.3D-16, 9.2D-17, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.010849 1 Kr py 7 -0.416793 1 Kr py + 11 -0.400166 1 Kr pz 8 0.164996 1 Kr pz + + Vector 10 Occ=2.000000D+00 E=-3.051324D+00 + MO Center= 3.3D-17, 8.7D-18, 1.0D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.634524 1 Kr dxz 22 0.534268 1 Kr dyz + + Vector 11 Occ=2.000000D+00 E=-3.051324D+00 + MO Center= -6.8D-17, 2.1D-16, 1.1D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.629539 1 Kr dyz 20 -0.531128 1 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.051324D+00 + MO Center= -1.1D-16, -1.6D-17, 1.2D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.666560 1 Kr dxy 21 -0.227224 1 Kr dyy + 18 0.166133 1 Kr dxx + + Vector 13 Occ=2.000000D+00 E=-3.051324D+00 + MO Center= 1.8D-16, 5.5D-17, 2.3D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.877573 1 Kr dyy 18 -0.784046 1 Kr dxx + 19 0.408599 1 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.051324D+00 + MO Center= -1.8D-18, 4.3D-17, -8.4D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.986566 1 Kr dzz 18 -0.584976 1 Kr dxx + 21 -0.401590 1 Kr dyy + + Vector 15 Occ=2.000000D+00 E=-7.780123D-01 + MO Center= 5.3D-15, 3.8D-16, -3.0D-15, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.676609 1 Kr s 3 0.484472 1 Kr s + 5 -0.460338 1 Kr s 2 0.174910 1 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.042985D-01 + MO Center= 4.5D-15, -1.7D-15, -3.6D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.633541 1 Kr pz 13 0.561235 1 Kr py + 11 0.297604 1 Kr pz 10 0.263638 1 Kr py + 17 0.207175 1 Kr pz 12 -0.199618 1 Kr px + 16 0.183530 1 Kr py + + Vector 17 Occ=2.000000D+00 E=-3.042985D-01 + MO Center= 1.4D-15, 3.7D-15, -4.7D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.565590 1 Kr px 14 0.528830 1 Kr pz + 13 -0.395794 1 Kr py 9 0.265684 1 Kr px + 11 0.248416 1 Kr pz 10 -0.185923 1 Kr py + 15 0.184954 1 Kr px 17 0.172933 1 Kr pz + + Vector 18 Occ=2.000000D+00 E=-3.042985D-01 + MO Center= -3.5D-16, -2.5D-15, 4.7D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.629656 1 Kr px 13 0.533450 1 Kr py + 9 0.295779 1 Kr px 14 -0.274173 1 Kr pz + 10 0.250586 1 Kr py 15 0.205905 1 Kr px + 16 0.174444 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.826720D-01 + MO Center= 9.3D-15, -2.1D-14, -1.1D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.242004 1 Kr pz 14 -1.093358 1 Kr pz + 11 -0.361860 1 Kr pz 16 0.233713 1 Kr py + 13 -0.205742 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 2.826720D-01 + MO Center= 2.6D-14, -5.7D-14, 1.4D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.132717 1 Kr py 13 -0.997151 1 Kr py + 15 -0.509438 1 Kr px 12 0.448467 1 Kr px + 10 -0.330019 1 Kr py 17 -0.256804 1 Kr pz + 14 0.226069 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 2.826720D-01 + MO Center= 2.3D-13, 1.0D-13, 5.3D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.156576 1 Kr px 12 -1.018154 1 Kr px + 16 0.520436 1 Kr py 13 -0.458149 1 Kr py + 9 -0.336971 1 Kr px 10 -0.151630 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.922384D-01 + MO Center= -2.6D-13, -2.4D-14, 9.9D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.527810 1 Kr s 4 1.903981 1 Kr s + 24 -0.698668 1 Kr dxx 27 -0.698668 1 Kr dyy + 29 -0.698668 1 Kr dzz 3 -0.305470 1 Kr s + 2 0.193890 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.980564D-01 + MO Center= -2.8D-15, -1.1D-15, -2.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.658806 1 Kr dxy 26 0.586145 1 Kr dxz + 19 -0.373263 1 Kr dxy + + Vector 24 Occ=0.000000D+00 E= 4.980564D-01 + MO Center= -2.9D-15, -3.5D-15, 4.7D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.855505 1 Kr dxz 27 0.810303 1 Kr dyy + 28 -0.521072 1 Kr dyz 24 -0.439909 1 Kr dxx + 25 -0.370861 1 Kr dxy 29 -0.370394 1 Kr dzz + 20 -0.192505 1 Kr dxz 21 -0.182334 1 Kr dyy + + Vector 25 Occ=0.000000D+00 E= 4.980564D-01 + MO Center= -2.0D-15, -9.6D-16, 1.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.350863 1 Kr dxz 24 0.496359 1 Kr dxx + 28 0.494100 1 Kr dyz 25 -0.435818 1 Kr dxy + 27 -0.419594 1 Kr dyy 20 -0.303970 1 Kr dxz + + Vector 26 Occ=0.000000D+00 E= 4.980564D-01 + MO Center= -2.5D-15, 9.2D-16, 2.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.973322 1 Kr dyz 24 -0.747629 1 Kr dxx + 29 0.688592 1 Kr dzz 26 0.308234 1 Kr dxz + 22 -0.219016 1 Kr dyz 18 0.168231 1 Kr dxx + 23 -0.154946 1 Kr dzz + + Vector 27 Occ=0.000000D+00 E= 4.980564D-01 + MO Center= -4.9D-16, 3.9D-15, 2.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.278551 1 Kr dyz 29 -0.648441 1 Kr dzz + 27 0.449457 1 Kr dyy 26 -0.346781 1 Kr dxz + 22 -0.287698 1 Kr dyz 24 0.198984 1 Kr dxx + 25 0.190882 1 Kr dxy + + Vector 28 Occ=0.000000D+00 E= 1.758822D+00 + MO Center= 1.1D-16, 1.3D-16, -8.9D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.046313 1 Kr s 24 -1.975273 1 Kr dxx + 27 -1.975273 1 Kr dyy 29 -1.975273 1 Kr dzz + 3 -0.946285 1 Kr s 4 -0.507590 1 Kr s + 2 -0.160404 1 Kr s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.92E-4 2.92E-4 2.93E-4 4.88E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft: xc 6 6 6 0.29 0.29 0.29 0.29 0.29 0.29 4.89E-2 0.0 0.0 0.0 +dft:xcrho 48 60 66 4.50E-2 5.10E-2 5.60E-2 4.91E-2 5.16E-2 5.45E-2 8.26E-4 0.0 0.0 0.0 +dft:tabcd 48 60 66 6.70E-2 6.97E-2 7.40E-2 6.69E-2 7.02E-2 7.35E-2 1.11E-3 0.0 0.0 0.0 +dft:ebf 48 60 66 4.10E-2 4.37E-2 4.70E-2 4.10E-2 4.24E-2 4.39E-2 6.65E-4 0.0 0.0 0.0 +dft:excf 48 60 66 4.00E-3 5.25E-3 6.00E-3 4.82E-3 5.27E-3 5.58E-3 8.46E-5 0.0 0.0 0.0 +dft:diag 7 7 7 2.00E-3 2.75E-3 3.00E-3 9.83E-4 9.83E-4 9.85E-4 1.41E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.36E-5 4.74E-5 4.98E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 0.0 0.0 0.0 7.52E-4 7.55E-4 7.57E-4 1.26E-4 0.0 0.0 0.0 +dft:diis 6 6 6 0.0 0.0 0.0 2.54E-3 2.54E-3 2.54E-3 4.24E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.29 0.29 0.29 0.29 0.29 0.29 4.90E-2 0.0 0.0 0.0 +dft:dgemm 49 49 49 0.0 0.0 0.0 1.89E-3 1.95E-3 1.97E-3 4.02E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.75E-3 4.00E-3 3.89E-3 3.91E-3 3.91E-3 3.91E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.42 0.42 0.43 0.43 0.43 0.43 0.43 0.0 0.0 0.0 +dft:total 1 1 1 0.44 0.44 0.45 0.45 0.45 0.45 0.45 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.36D+02 + with a timing overhead of 1.34D-04s + + + Task times cpu: 0.4s wall: 0.5s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 1.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525439 + LUMO = 0.441898 + + Time after variat. SCF: 0.9 + Time prior to 1st pass: 0.9 + + #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.89 12885716 + Stack Space remaining (MW): 13.11 13106953 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2751.5247891445 -2.75D+03 9.66D-03 7.20D-01 1.1 + d= 0,ls=0.0,diis 2 -2751.5307519965 -5.96D-03 2.88D-03 3.62D-03 1.1 + d= 0,ls=0.0,diis 3 -2751.5308639240 -1.12D-04 1.62D-03 9.53D-04 1.1 + d= 0,ls=0.0,diis 4 -2751.5309796326 -1.16D-04 3.00D-04 3.37D-05 1.2 + d= 0,ls=0.0,diis 5 -2751.5309853474 -5.71D-06 1.37D-06 5.49D-10 1.2 + d= 0,ls=0.0,diis 6 -2751.5309853475 -1.09D-10 1.05D-08 5.54D-14 1.2 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2751.530985347490 + One electron energy = -3826.743317834057 + Coulomb energy = 1168.834525035124 + Exchange-Corr. energy = -93.622192548557 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999985930 - Total iterative time = 2.2s - + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.095674D+00 - MO Center= 6.9D-17, -1.1D-16, 1.7D-16, r^2= 9.8D-02 + MO Center= -4.6D-17, 9.0D-17, -9.6D-17, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.047513 1 Kr pz 8 -0.431908 1 Kr pz - 9 -0.238034 1 Kr px 10 0.183782 1 Kr py - + 9 0.921473 1 Kr px 10 -0.474013 1 Kr py + 6 -0.379940 1 Kr px 11 -0.337517 1 Kr pz + 7 0.195444 1 Kr py + Vector 9 Occ=2.000000D+00 E=-7.095674D+00 - MO Center= -2.2D-16, 2.0D-16, 2.5D-17, r^2= 9.8D-02 + MO Center= 1.5D-16, -9.9D-17, -1.6D-16, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.063454 1 Kr px 6 -0.438481 1 Kr px - 11 0.236425 1 Kr pz - + 10 0.848392 1 Kr py 11 -0.655266 1 Kr pz + 7 -0.349807 1 Kr py 8 0.270178 1 Kr pz + 9 0.196409 1 Kr px + Vector 10 Occ=2.000000D+00 E=-3.050587D+00 - MO Center= -2.7D-17, -8.5D-17, -1.5D-17, r^2= 1.1D-01 + MO Center= -3.1D-17, -1.2D-16, 8.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.261563 1 Kr dxy 22 1.156283 1 Kr dyz - 20 -0.178704 1 Kr dxz - + 22 1.334970 1 Kr dyz 19 -0.832252 1 Kr dxy + 20 0.637303 1 Kr dxz 18 0.161624 1 Kr dxx + Vector 11 Occ=2.000000D+00 E=-3.050587D+00 - MO Center= -3.1D-17, -1.6D-16, 3.1D-17, r^2= 1.1D-01 + MO Center= -7.9D-17, 4.5D-17, -1.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.271164 1 Kr dyz 19 1.158759 1 Kr dxy - + 22 1.043601 1 Kr dyz 20 -0.950395 1 Kr dxz + 19 0.928509 1 Kr dxy 23 0.165494 1 Kr dzz + 21 -0.160319 1 Kr dyy + Vector 12 Occ=2.000000D+00 E=-3.050587D+00 - MO Center= -2.2D-17, -1.1D-17, -1.1D-16, r^2= 1.1D-01 + MO Center= -1.5D-16, 7.1D-17, 1.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.710760 1 Kr dxz 19 0.162554 1 Kr dxy - + 20 1.255951 1 Kr dxz 19 1.120214 1 Kr dxy + 21 -0.202067 1 Kr dyy + Vector 13 Occ=2.000000D+00 E=-3.050587D+00 - MO Center= -3.4D-17, 3.9D-17, 1.3D-17, r^2= 1.1D-01 + MO Center= 8.3D-19, 2.2D-17, -1.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.989057 1 Kr dzz 18 -0.575101 1 Kr dxx - 21 -0.413956 1 Kr dyy - + 23 0.948119 1 Kr dzz 18 -0.669780 1 Kr dxx + 19 -0.281888 1 Kr dxy 21 -0.278338 1 Kr dyy + 20 0.175830 1 Kr dxz + Vector 14 Occ=2.000000D+00 E=-3.050587D+00 - MO Center= 1.6D-16, 2.7D-17, -3.3D-18, r^2= 1.1D-01 + MO Center= -7.8D-17, 3.4D-18, 2.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.903044 1 Kr dyy 18 -0.809976 1 Kr dxx - + 21 0.915997 1 Kr dyy 18 -0.704791 1 Kr dxx + 22 0.292156 1 Kr dyz 19 0.267590 1 Kr dxy + 23 -0.211206 1 Kr dzz 20 0.207323 1 Kr dxz + Vector 15 Occ=2.000000D+00 E=-7.772779D-01 - MO Center= 2.7D-15, 1.8D-15, 5.0D-15, r^2= 8.2D-01 + MO Center= 2.6D-15, 1.7D-16, 1.7D-15, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.675772 1 Kr s 3 0.484839 1 Kr s 5 -0.459732 1 Kr s 2 0.174834 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-3.036807D-01 - MO Center= 9.8D-16, -1.2D-15, 1.6D-15, r^2= 1.3D+00 + MO Center= 1.1D-15, -2.4D-16, 6.8D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.869662 1 Kr py 10 0.408249 1 Kr py - 16 0.280757 1 Kr py - + 13 0.857162 1 Kr py 10 0.402381 1 Kr py + 16 0.276721 1 Kr py + Vector 17 Occ=2.000000D+00 E=-3.036807D-01 - MO Center= -1.3D-15, 8.2D-16, 2.2D-15, r^2= 1.3D+00 + MO Center= 1.6D-15, 1.4D-16, 8.6D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.871261 1 Kr px 9 0.408999 1 Kr px - 15 0.281272 1 Kr px - + 14 0.766242 1 Kr pz 12 -0.384543 1 Kr px + 11 0.359700 1 Kr pz 17 0.247369 1 Kr pz + 9 -0.180518 1 Kr px 13 0.159814 1 Kr py + Vector 18 Occ=2.000000D+00 E=-3.036807D-01 - MO Center= 3.4D-16, 1.9D-15, -9.9D-15, r^2= 1.3D+00 + MO Center= -1.3D-15, 4.7D-16, 3.1D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.869002 1 Kr pz 11 0.407939 1 Kr pz - 17 0.280543 1 Kr pz - + 12 0.777912 1 Kr px 14 0.393852 1 Kr pz + 9 0.365178 1 Kr px 15 0.251136 1 Kr px + 11 0.184888 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 2.892952D-01 - MO Center= -5.4D-15, -7.8D-14, 7.1D-14, r^2= 3.6D+00 + MO Center= 2.3D-13, 6.1D-16, 1.4D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.942018 1 Kr py 17 -0.848270 1 Kr pz - 13 -0.827420 1 Kr py 14 0.745077 1 Kr pz - 10 -0.273687 1 Kr py 11 0.246450 1 Kr pz - + 15 1.266358 1 Kr px 12 -1.112304 1 Kr px + 9 -0.367918 1 Kr px + Vector 20 Occ=0.000000D+00 E= 2.892952D-01 - MO Center= -4.8D-15, 3.9D-13, 4.3D-13, r^2= 3.6D+00 + MO Center= -3.8D-15, 1.3D-13, 5.0D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.942575 1 Kr pz 16 0.849442 1 Kr py - 14 -0.827909 1 Kr pz 13 -0.746107 1 Kr py - 11 -0.273848 1 Kr pz 10 -0.246790 1 Kr py - + 16 1.185710 1 Kr py 13 -1.041468 1 Kr py + 17 0.450692 1 Kr pz 14 -0.395865 1 Kr pz + 10 -0.344487 1 Kr py + Vector 21 Occ=0.000000D+00 E= 2.892952D-01 - MO Center= 3.8D-13, -1.0D-14, 1.4D-14, r^2= 3.6D+00 + MO Center= -1.1D-14, -7.0D-14, 1.8D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.267609 1 Kr px 12 -1.113403 1 Kr px - 9 -0.368281 1 Kr px - + 17 1.183453 1 Kr pz 14 -1.039485 1 Kr pz + 16 -0.451877 1 Kr py 13 0.396906 1 Kr py + 11 -0.343831 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 2.954214D-01 - MO Center= -3.7D-13, -3.0D-13, -5.2D-13, r^2= 2.7D+00 + MO Center= -2.1D-13, -6.1D-14, -2.5D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.516568 1 Kr s 4 1.905804 1 Kr s 24 -0.693208 1 Kr dxx 27 -0.693208 1 Kr dyy 29 -0.693208 1 Kr dzz 3 -0.303769 1 Kr s 2 0.194561 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.976879D-01 - MO Center= 3.5D-16, -1.5D-15, -1.2D-15, r^2= 1.2D+00 + MO Center= -2.6D-16, -6.7D-16, -4.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.686550 1 Kr dyz 26 -0.489436 1 Kr dxz - 22 -0.379524 1 Kr dyz - + 28 1.530896 1 Kr dyz 26 0.559340 1 Kr dxz + 27 0.349470 1 Kr dyy 22 -0.344497 1 Kr dyz + 24 -0.324920 1 Kr dxx + Vector 24 Occ=0.000000D+00 E= 4.976879D-01 - MO Center= -1.2D-15, -1.1D-15, -1.2D-15, r^2= 1.2D+00 + MO Center= -2.5D-16, 8.2D-17, 4.3D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.451505 1 Kr dxy 26 0.938408 1 Kr dxz - 19 -0.326632 1 Kr dxy 28 0.238953 1 Kr dyz - 20 -0.211170 1 Kr dxz - + 27 0.911657 1 Kr dyy 24 -0.666448 1 Kr dxx + 28 -0.640166 1 Kr dyz 29 -0.245209 1 Kr dzz + 21 -0.205150 1 Kr dyy 26 -0.185143 1 Kr dxz + Vector 25 Occ=0.000000D+00 E= 4.976879D-01 - MO Center= -1.3D-16, -2.1D-16, 1.6D-16, r^2= 1.2D+00 + MO Center= -1.5D-15, 4.4D-16, -1.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.955811 1 Kr dxz 27 -0.738718 1 Kr dyy - 25 -0.639053 1 Kr dxy 29 0.419566 1 Kr dzz - 28 0.382605 1 Kr dyz 24 0.319153 1 Kr dxx - 20 -0.215086 1 Kr dxz 21 0.166233 1 Kr dyy - + 26 1.659526 1 Kr dxz 28 -0.582390 1 Kr dyz + 20 -0.373442 1 Kr dxz + Vector 26 Occ=0.000000D+00 E= 4.976879D-01 - MO Center= -1.5D-15, -3.5D-16, 1.9D-15, r^2= 1.2D+00 + MO Center= -2.2D-16, -1.5D-16, -5.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.903432 1 Kr dxz 25 -0.770904 1 Kr dxy - 29 -0.652747 1 Kr dzz 27 0.626048 1 Kr dyy - 28 0.260021 1 Kr dyz 20 -0.203299 1 Kr dxz - 19 0.173476 1 Kr dxy - + 25 1.426166 1 Kr dxy 29 0.585336 1 Kr dzz + 24 -0.396204 1 Kr dxx 19 -0.320929 1 Kr dxy + 27 -0.189132 1 Kr dyy + Vector 27 Occ=0.000000D+00 E= 4.976879D-01 - MO Center= -6.1D-16, -9.7D-17, 1.3D-15, r^2= 1.2D+00 + MO Center= -1.1D-15, -7.3D-16, -1.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.954786 1 Kr dxx 29 -0.645070 1 Kr dzz - 26 -0.515389 1 Kr dxz 27 -0.309715 1 Kr dyy - 18 -0.214855 1 Kr dxx - + 25 1.033776 1 Kr dxy 29 -0.795298 1 Kr dzz + 24 0.572954 1 Kr dxx 19 -0.232630 1 Kr dxy + 27 0.222343 1 Kr dyy 23 0.178965 1 Kr dzz + Vector 28 Occ=0.000000D+00 E= 1.761061D+00 - MO Center= -4.2D-16, -4.5D-16, -2.4D-16, r^2= 1.7D+00 + MO Center= 1.7D-17, -1.5D-16, 7.4D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.055943 1 Kr s 24 -1.977120 1 Kr dxx 27 -1.977120 1 Kr dyy 29 -1.977120 1 Kr dzz 3 -0.947715 1 Kr s 4 -0.502635 1 Kr s 2 -0.160005 1 Kr s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.92E-4 2.95E-4 2.97E-4 4.95E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft: xc 6 6 6 0.29 0.29 0.29 0.29 0.29 0.29 4.90E-2 0.0 0.0 0.0 +dft:xcrho 42 61 84 4.60E-2 5.02E-2 5.50E-2 4.88E-2 5.16E-2 5.40E-2 6.43E-4 0.0 0.0 0.0 +dft:tabcd 42 61 84 6.70E-2 6.92E-2 7.40E-2 6.79E-2 7.06E-2 7.37E-2 8.77E-4 0.0 0.0 0.0 +dft:ebf 42 61 84 4.10E-2 4.35E-2 4.50E-2 4.09E-2 4.22E-2 4.37E-2 5.20E-4 0.0 0.0 0.0 +dft:excf 42 61 84 6.00E-3 7.25E-3 8.00E-3 5.13E-3 5.27E-3 5.43E-3 6.46E-5 0.0 0.0 0.0 +dft:diag 7 7 7 0.0 0.0 0.0 9.62E-4 9.63E-4 9.64E-4 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.74E-5 4.98E-5 5.25E-5 8.74E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 0.0 7.50E-4 1.00E-3 7.58E-4 7.59E-4 7.61E-4 1.27E-4 0.0 0.0 0.0 +dft:diis 6 6 6 1.00E-3 1.75E-3 2.00E-3 2.55E-3 2.55E-3 2.55E-3 4.25E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.29 0.29 0.29 0.29 0.29 0.29 4.91E-2 0.0 0.0 0.0 +dft:dgemm 49 49 49 0.0 1.00E-3 2.00E-3 1.90E-3 1.95E-3 1.97E-3 4.02E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 3.79E-3 3.80E-3 3.81E-3 3.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.42 0.43 0.43 0.43 0.43 0.43 0.43 0.0 0.0 0.0 +dft:total 1 1 1 0.44 0.45 0.45 0.46 0.46 0.46 0.46 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.40D+02 + with a timing overhead of 1.70D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 2.8s wall: 2.9s - - + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.194300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F T T F 0.000000 1.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1739,12 +2449,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -1756,7 +2466,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1771,7 +2481,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1780,18 +2490,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.19430000 Hartree-Fock Exchange - 1.00000000 B97 Exchange (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -1800,229 +2504,346 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 1.4 + Time prior to 1st pass: 1.4 - Time after variat. SCF: 5.3 - Time prior to 1st pass: 5.3 - - #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% + #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.47 12467906 + Heap Space remaining (MW): 12.89 12885716 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2750.6842867216 -2.75D+03 7.15D-03 5.39D-01 6.2 - d= 0,ls=0.0,diis 2 -2750.6877027707 -3.42D-03 1.93D-03 1.76D-03 6.4 - d= 0,ls=0.0,diis 3 -2750.6877790432 -7.63D-05 9.09D-04 3.45D-04 6.7 - d= 0,ls=0.0,diis 4 -2750.6878210772 -4.20D-05 1.25D-04 6.62D-06 7.0 - d= 0,ls=0.0,diis 5 -2750.6878221261 -1.05D-06 8.09D-07 3.51D-10 7.3 - d= 0,ls=0.0,diis 6 -2750.6878221261 -3.55D-11 2.86D-08 2.79D-13 7.6 + d= 0,ls=0.0,diis 1 -2750.6842864400 -2.75D+03 7.14D-03 5.39D-01 1.5 + d= 0,ls=0.0,diis 2 -2750.6877024801 -3.42D-03 1.93D-03 1.76D-03 1.6 + d= 0,ls=0.0,diis 3 -2750.6877790376 -7.66D-05 9.09D-04 3.45D-04 1.6 + d= 0,ls=0.0,diis 4 -2750.6878210760 -4.20D-05 1.25D-04 6.62D-06 1.7 + d= 0,ls=0.0,diis 5 -2750.6878221248 -1.05D-06 8.12D-07 3.52D-10 1.7 + d= 0,ls=0.0,diis 6 -2750.6878221248 -3.91D-11 2.88D-08 2.83D-13 1.8 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2750.687822126100 - One electron energy = -3826.952613931195 - Coulomb energy = 1169.058010688821 - Exchange-Corr. energy = -92.793218883726 + Total DFT energy = -2750.687822124791 + One electron energy = -3826.952613879262 + Coulomb energy = 1169.058010636166 + Exchange-Corr. energy = -92.793218881695 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999986159 - Total iterative time = 2.3s - + Total iterative time = 0.4s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.338845D+00 - MO Center= -2.5D-16, 4.6D-17, 1.2D-16, r^2= 9.7D-02 + MO Center= 1.6D-16, -2.5D-16, -5.6D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.048461 1 Kr px 6 -0.432590 1 Kr px - 10 -0.300269 1 Kr py - + 10 1.033963 1 Kr py 7 -0.426609 1 Kr py + 9 0.260230 1 Kr px 11 -0.229706 1 Kr pz + Vector 9 Occ=2.000000D+00 E=-7.338845D+00 - MO Center= -1.9D-17, -4.1D-16, -4.6D-17, r^2= 9.7D-02 + MO Center= -8.9D-17, -3.3D-17, -2.1D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.033207 1 Kr py 7 -0.426297 1 Kr py - 9 0.297913 1 Kr px 11 0.182469 1 Kr pz - + 11 1.039267 1 Kr pz 8 -0.428797 1 Kr pz + 9 0.290914 1 Kr px 10 0.157667 1 Kr py + Vector 10 Occ=2.000000D+00 E=-3.200547D+00 - MO Center= 4.0D-17, -2.7D-17, -1.9D-18, r^2= 1.1D-01 + MO Center= 4.3D-18, 5.5D-18, 3.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.713817 1 Kr dxy - + 20 1.676921 1 Kr dxz 22 0.348507 1 Kr dyz + Vector 11 Occ=2.000000D+00 E=-3.200547D+00 - MO Center= -3.2D-17, 1.0D-17, -1.3D-16, r^2= 1.1D-01 + MO Center= -1.4D-16, 2.4D-16, 2.7D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.576967 1 Kr dxz 22 -0.685234 1 Kr dyz - + 22 1.569361 1 Kr dyz 19 -0.558445 1 Kr dxy + 20 -0.275901 1 Kr dxz 23 -0.189129 1 Kr dzz + Vector 12 Occ=2.000000D+00 E=-3.200547D+00 - MO Center= 1.1D-16, 2.4D-16, 1.3D-17, r^2= 1.1D-01 + MO Center= 3.0D-17, 8.8D-18, 1.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.574729 1 Kr dyz 20 0.678779 1 Kr dxz - + 19 1.299234 1 Kr dxy 23 -0.594014 1 Kr dzz + 21 0.498273 1 Kr dyy 22 0.232680 1 Kr dyz + Vector 13 Occ=2.000000D+00 E=-3.200547D+00 - MO Center= 1.7D-16, -2.3D-17, 1.0D-16, r^2= 1.1D-01 + MO Center= -4.1D-17, 8.7D-17, 9.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.944885 1 Kr dzz 18 -0.739038 1 Kr dxx - 21 -0.205846 1 Kr dyy - + 19 0.975003 1 Kr dxy 21 -0.642416 1 Kr dyy + 23 0.634345 1 Kr dzz 22 0.558594 1 Kr dyz + 20 -0.264669 1 Kr dxz + Vector 14 Occ=2.000000D+00 E=-3.200547D+00 - MO Center= -3.8D-17, 8.1D-17, 4.2D-17, r^2= 1.1D-01 + MO Center= -4.4D-17, 9.2D-17, -4.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.971490 1 Kr dyy 18 -0.664135 1 Kr dxx - 23 -0.307355 1 Kr dzz - + 18 0.986918 1 Kr dxx 21 -0.553176 1 Kr dyy + 23 -0.433742 1 Kr dzz + Vector 15 Occ=2.000000D+00 E=-8.467034D-01 - MO Center= -2.1D-15, 1.7D-15, 1.1D-15, r^2= 8.3D-01 + MO Center= -1.8D-15, -2.6D-16, -2.8D-15, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.666573 1 Kr s 3 0.478825 1 Kr s 5 -0.448331 1 Kr s 2 0.172191 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-3.432952D-01 - MO Center= 4.3D-16, -6.9D-16, -3.7D-15, r^2= 1.3D+00 + MO Center= 2.5D-15, 1.9D-15, 1.5D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.736286 1 Kr px 14 0.456732 1 Kr pz - 9 0.344277 1 Kr px 15 0.235206 1 Kr px - 11 0.213561 1 Kr pz - + 14 0.769544 1 Kr pz 12 0.410708 1 Kr px + 11 0.359828 1 Kr pz 17 0.245830 1 Kr pz + 9 0.192041 1 Kr px + Vector 17 Occ=2.000000D+00 E=-3.432952D-01 - MO Center= -3.0D-15, 3.6D-15, 1.5D-17, r^2= 1.3D+00 + MO Center= -3.6D-16, -1.3D-15, -8.2D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.710054 1 Kr pz 12 -0.471056 1 Kr px - 11 0.332011 1 Kr pz 17 0.226826 1 Kr pz - 9 -0.220259 1 Kr px 13 -0.194948 1 Kr py - 15 -0.150478 1 Kr px - + 12 0.716655 1 Kr px 14 -0.356692 1 Kr pz + 13 -0.351072 1 Kr py 9 0.335098 1 Kr px + 15 0.228934 1 Kr px 11 -0.166784 1 Kr pz + 10 -0.164156 1 Kr py + Vector 18 Occ=2.000000D+00 E=-3.432952D-01 - MO Center= -1.7D-15, -1.4D-15, 1.4D-16, r^2= 1.3D+00 + MO Center= -3.8D-16, 4.1D-16, -2.4D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.844225 1 Kr py 10 0.394748 1 Kr py - 16 0.269686 1 Kr py 14 0.226485 1 Kr pz - + 13 0.798516 1 Kr py 10 0.373375 1 Kr py + 12 0.286007 1 Kr px 16 0.255085 1 Kr py + 14 -0.211300 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 3.228343D-01 - MO Center= -1.4D-16, -3.2D-16, 8.2D-14, r^2= 3.6D+00 + MO Center= 2.4D-14, -7.2D-15, -1.7D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.269388 1 Kr pz 14 -1.112930 1 Kr pz - 11 -0.366860 1 Kr pz - + 15 1.002396 1 Kr px 12 -0.878846 1 Kr px + 17 -0.711842 1 Kr pz 14 0.624104 1 Kr pz + 16 -0.316068 1 Kr py 9 -0.289698 1 Kr px + 13 0.277111 1 Kr py 11 0.205726 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 3.228343D-01 - MO Center= -4.4D-14, 3.9D-16, -1.5D-16, r^2= 3.6D+00 + MO Center= -1.1D-13, -4.3D-14, -1.4D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.269296 1 Kr px 12 -1.112850 1 Kr px - 9 -0.366834 1 Kr px - + 17 0.957670 1 Kr pz 14 -0.839633 1 Kr pz + 15 0.775875 1 Kr px 12 -0.680245 1 Kr px + 16 0.303810 1 Kr py 11 -0.276772 1 Kr pz + 13 -0.266365 1 Kr py 9 -0.224232 1 Kr px + Vector 21 Occ=0.000000D+00 E= 3.228343D-01 - MO Center= 9.0D-16, 5.8D-14, 5.6D-17, r^2= 3.6D+00 + MO Center= 9.7D-16, 1.3D-14, -4.2D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.269269 1 Kr py 13 -1.112826 1 Kr py - 10 -0.366826 1 Kr py - + 16 1.191308 1 Kr py 13 -1.044474 1 Kr py + 17 -0.433087 1 Kr pz 14 0.379707 1 Kr pz + 10 -0.344295 1 Kr py + Vector 22 Occ=0.000000D+00 E= 3.357377D-01 - MO Center= 4.3D-14, -5.9D-14, -8.2D-14, r^2= 2.8D+00 + MO Center= 8.7D-14, 3.8D-14, 1.6D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.547932 1 Kr s 4 1.903506 1 Kr s 24 -0.709302 1 Kr dxx 27 -0.709302 1 Kr dyy 29 -0.709302 1 Kr dzz 3 -0.309489 1 Kr s 2 0.193071 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.387868D-01 - MO Center= -3.0D-17, -1.4D-16, 7.8D-16, r^2= 1.2D+00 + MO Center= -1.5D-16, -3.9D-18, 1.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.007285 1 Kr dzz 27 -0.514130 1 Kr dyy - 24 -0.493155 1 Kr dxx 23 -0.224995 1 Kr dzz - 25 0.216720 1 Kr dxy - + 26 1.354043 1 Kr dxz 28 -1.080174 1 Kr dyz + 20 -0.302450 1 Kr dxz 22 0.241276 1 Kr dyz + 25 0.219336 1 Kr dxy + Vector 24 Occ=0.000000D+00 E= 5.387868D-01 - MO Center= 4.4D-17, -1.7D-15, -4.4D-16, r^2= 1.2D+00 + MO Center= 1.7D-16, -6.5D-16, 2.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.619266 1 Kr dyz 22 -0.361692 1 Kr dyz - 24 -0.346361 1 Kr dxx 26 0.322141 1 Kr dxz - 27 0.259564 1 Kr dyy - + 29 0.848087 1 Kr dzz 27 -0.664496 1 Kr dyy + 26 0.603378 1 Kr dxz 28 0.578262 1 Kr dyz + 23 -0.189435 1 Kr dzz 24 -0.183590 1 Kr dxx + 25 0.168488 1 Kr dxy + Vector 25 Occ=0.000000D+00 E= 5.387868D-01 - MO Center= -8.0D-19, -6.6D-16, 2.2D-16, r^2= 1.2D+00 + MO Center= -2.1D-16, -6.0D-16, 7.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 -0.780920 1 Kr dyy 24 0.755555 1 Kr dxx - 26 0.758556 1 Kr dxz 28 0.420322 1 Kr dyz - 21 0.174433 1 Kr dyy 18 -0.168767 1 Kr dxx - 20 -0.169437 1 Kr dxz - + 24 0.982172 1 Kr dxx 27 -0.575477 1 Kr dyy + 29 -0.406695 1 Kr dzz 26 0.384809 1 Kr dxz + 18 -0.219386 1 Kr dxx 25 -0.160919 1 Kr dxy + Vector 26 Occ=0.000000D+00 E= 5.387868D-01 - MO Center= 3.6D-15, -2.3D-15, 1.9D-15, r^2= 1.2D+00 + MO Center= -7.5D-16, -1.5D-15, 1.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.406500 1 Kr dxz 25 -0.757137 1 Kr dxy - 28 -0.503182 1 Kr dyz 20 -0.314167 1 Kr dxz - 24 -0.307682 1 Kr dxx 27 0.236254 1 Kr dyy - 19 0.169120 1 Kr dxy - + 28 1.244370 1 Kr dyz 26 0.782914 1 Kr dxz + 27 0.477811 1 Kr dyy 25 0.422897 1 Kr dxy + 29 -0.389489 1 Kr dzz 22 -0.277953 1 Kr dyz + 20 -0.174878 1 Kr dxz + Vector 27 Occ=0.000000D+00 E= 5.387868D-01 - MO Center= 2.2D-15, 1.2D-15, 7.1D-17, r^2= 1.2D+00 + MO Center= -3.4D-16, 9.3D-16, -1.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.579311 1 Kr dxy 26 0.672636 1 Kr dxz - 19 -0.352768 1 Kr dxy 28 -0.213049 1 Kr dyz - 27 0.203139 1 Kr dyy 20 -0.150245 1 Kr dxz - + 25 1.683636 1 Kr dxy 26 -0.396654 1 Kr dxz + 19 -0.376071 1 Kr dxy 28 -0.216392 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 1.832464D+00 - MO Center= -1.8D-16, 1.0D-16, 6.5D-17, r^2= 1.7D+00 + MO Center= 2.2D-16, 1.7D-16, 3.9D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.030404 1 Kr s 24 -1.971722 1 Kr dxx 27 -1.971722 1 Kr dyy 29 -1.971722 1 Kr dzz 3 -0.944196 1 Kr s 4 -0.522355 1 Kr s 2 -0.161929 1 Kr s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 9.99E-4 1.00E-3 2.98E-4 3.01E-4 3.01E-4 5.02E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft: xc 6 6 6 0.38 0.39 0.39 0.39 0.39 0.39 6.54E-2 0.0 0.0 0.0 +dft:xcrho 48 60 66 4.90E-2 5.02E-2 5.20E-2 4.76E-2 4.95E-2 5.08E-2 7.69E-4 0.0 0.0 0.0 +dft:tabcd 48 60 66 5.70E-2 6.67E-2 7.20E-2 6.09E-2 6.79E-2 7.09E-2 1.07E-3 0.0 0.0 0.0 +dft:ebf 48 60 66 3.90E-2 4.25E-2 4.80E-2 3.96E-2 4.27E-2 4.62E-2 7.00E-4 0.0 0.0 0.0 +dft:excf 48 60 66 9.60E-2 0.10 0.11 9.79E-2 0.10 0.11 1.64E-3 0.0 0.0 0.0 +dft:diag 7 7 7 1.00E-3 1.00E-3 1.00E-3 9.63E-4 9.64E-4 9.65E-4 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.84E-5 5.08E-5 8.46E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 1.00E-3 1.00E-3 1.00E-3 7.81E-4 7.83E-4 7.85E-4 1.31E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.00E-3 5.00E-3 2.68E-3 2.68E-3 2.68E-3 4.47E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.39 0.39 0.39 0.39 0.39 0.39 6.55E-2 0.0 0.0 0.0 +dft:dgemm 49 49 49 2.00E-3 2.00E-3 2.00E-3 1.90E-3 1.97E-3 1.99E-3 4.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 3.87E-3 3.88E-3 3.89E-3 3.89E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.52 0.53 0.53 0.53 0.53 0.53 0.53 0.0 0.0 0.0 +dft:total 1 1 1 0.54 0.54 0.55 0.55 0.55 0.55 0.55 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.36D+02 + with a timing overhead of 2.02D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 3.0s wall: 3.0s - - + Task times cpu: 0.5s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F T T F 0.000000 1.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2040,12 +2861,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -2057,7 +2878,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2072,7 +2893,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2081,18 +2902,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-1 Exchange (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -2101,222 +2916,337 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 1.9 + Time prior to 1st pass: 1.9 - Time after variat. SCF: 8.2 - Time prior to 1st pass: 8.2 - - #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% + #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.47 12467906 + Heap Space remaining (MW): 12.89 12885716 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2750.7107665414 -2.75D+03 7.21D-03 4.69D-01 9.1 - d= 0,ls=0.0,diis 2 -2750.7141133611 -3.35D-03 2.24D-03 2.08D-03 9.4 - d= 0,ls=0.0,diis 3 -2750.7142123723 -9.90D-05 1.02D-03 4.44D-04 9.7 - d= 0,ls=0.0,diis 4 -2750.7142678564 -5.55D-05 1.20D-04 6.09D-06 10.0 - d= 0,ls=0.0,diis 5 -2750.7142688202 -9.64D-07 9.23D-07 4.31D-10 10.3 + d= 0,ls=0.0,diis 1 -2750.7107662654 -2.75D+03 7.21D-03 4.69D-01 2.1 + d= 0,ls=0.0,diis 2 -2750.7141130743 -3.35D-03 2.24D-03 2.08D-03 2.1 + d= 0,ls=0.0,diis 3 -2750.7142123660 -9.93D-05 1.02D-03 4.44D-04 2.2 + d= 0,ls=0.0,diis 4 -2750.7142678552 -5.55D-05 1.20D-04 6.09D-06 2.2 + d= 0,ls=0.0,diis 5 -2750.7142688189 -9.64D-07 9.26D-07 4.32D-10 2.3 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2750.714268820204 - One electron energy = -3826.868529874556 - Coulomb energy = 1168.971223463699 - Exchange-Corr. energy = -92.816962409348 + Total DFT energy = -2750.714268818902 + One electron energy = -3826.868529883081 + Coulomb energy = 1168.971223473024 + Exchange-Corr. energy = -92.816962408846 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999986045 - Total iterative time = 2.0s - + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.355836D+00 - MO Center= -4.1D-17, 9.5D-17, 1.2D-16, r^2= 9.7D-02 + MO Center= 2.2D-17, -7.3D-17, 9.2D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.831725 1 Kr pz 9 -0.661255 1 Kr px - 8 -0.343185 1 Kr pz 6 0.272846 1 Kr px - 10 -0.246088 1 Kr py - + 9 1.012866 1 Kr px 6 -0.417927 1 Kr px + 11 0.357307 1 Kr pz 10 -0.189788 1 Kr py + Vector 9 Occ=2.000000D+00 E=-7.355836D+00 - MO Center= 2.0D-16, -1.5D-16, 1.2D-16, r^2= 9.7D-02 + MO Center= 1.6D-16, -7.8D-17, 1.3D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.988633 1 Kr py 9 -0.455363 1 Kr px - 7 -0.407928 1 Kr py 6 0.187891 1 Kr px - + 10 1.073134 1 Kr py 7 -0.442795 1 Kr py + 9 0.193741 1 Kr px + Vector 10 Occ=2.000000D+00 E=-3.209225D+00 - MO Center= -2.6D-17, 1.2D-17, -7.1D-17, r^2= 1.1D-01 + MO Center= -9.9D-17, 2.9D-17, -1.1D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.615530 1 Kr dyz 19 0.593686 1 Kr dxy - + 20 1.606919 1 Kr dxz 22 -0.599870 1 Kr dyz + Vector 11 Occ=2.000000D+00 E=-3.209225D+00 - MO Center= -1.2D-16, -2.8D-18, -1.5D-17, r^2= 1.1D-01 + MO Center= 1.7D-17, 5.2D-17, -9.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.717834 1 Kr dxz - + 22 1.601149 1 Kr dyz 20 0.582337 1 Kr dxz + 19 0.244546 1 Kr dxy + Vector 12 Occ=2.000000D+00 E=-3.209225D+00 - MO Center= -1.1D-16, -4.7D-17, 4.0D-17, r^2= 1.1D-01 + MO Center= -3.1D-17, 9.0D-17, -1.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.613203 1 Kr dxy 22 -0.591702 1 Kr dyz - + 21 -0.896091 1 Kr dyy 18 0.815366 1 Kr dxx + Vector 13 Occ=2.000000D+00 E=-3.209225D+00 - MO Center= -6.4D-17, -3.6D-19, -8.2D-17, r^2= 1.1D-01 + MO Center= -4.9D-17, 6.3D-17, -1.0D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.880132 1 Kr dzz 18 0.839342 1 Kr dxx - + 19 1.696471 1 Kr dxy 20 -0.189879 1 Kr dxz + 22 -0.188713 1 Kr dyz + Vector 14 Occ=2.000000D+00 E=-3.209225D+00 - MO Center= 7.2D-17, 1.9D-17, 4.1D-17, r^2= 1.1D-01 + MO Center= -2.2D-17, 8.1D-17, 3.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.992907 1 Kr dyy 18 -0.531669 1 Kr dxx - 23 -0.461238 1 Kr dzz - + 23 0.988804 1 Kr dzz 18 -0.567064 1 Kr dxx + 21 -0.421740 1 Kr dyy + Vector 15 Occ=2.000000D+00 E=-8.520726D-01 - MO Center= 5.4D-15, -4.0D-16, 2.7D-15, r^2= 8.3D-01 + MO Center= 2.3D-15, -3.0D-15, 8.2D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.665603 1 Kr s 3 0.478623 1 Kr s 5 -0.449158 1 Kr s 2 0.172003 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-3.462591D-01 - MO Center= 2.3D-15, 7.0D-16, -9.6D-16, r^2= 1.3D+00 + MO Center= 1.1D-15, -1.3D-15, 7.4D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.859545 1 Kr pz 11 0.402034 1 Kr pz - 17 0.276020 1 Kr pz - + 14 0.841319 1 Kr pz 11 0.393510 1 Kr pz + 17 0.270167 1 Kr pz 13 0.197068 1 Kr py + Vector 17 Occ=2.000000D+00 E=-3.462591D-01 - MO Center= 1.2D-15, 4.9D-16, -2.3D-16, r^2= 1.3D+00 + MO Center= -1.2D-15, -7.7D-16, 5.8D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.868925 1 Kr py 10 0.406422 1 Kr py - 16 0.279032 1 Kr py - + 12 0.861065 1 Kr px 9 0.402745 1 Kr px + 15 0.276508 1 Kr px + Vector 18 Occ=2.000000D+00 E=-3.462591D-01 - MO Center= -3.3D-15, -1.9D-16, -9.5D-17, r^2= 1.3D+00 + MO Center= 3.7D-16, 7.4D-16, -1.9D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.862908 1 Kr px 9 0.403607 1 Kr px - 15 0.277100 1 Kr px - + 13 0.849512 1 Kr py 10 0.397342 1 Kr py + 16 0.272798 1 Kr py 14 -0.188235 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 3.244452D-01 - MO Center= 9.0D-15, 6.3D-15, 1.2D-13, r^2= 3.6D+00 + MO Center= 5.0D-14, -1.9D-15, 1.1D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.263970 1 Kr pz 14 -1.109184 1 Kr pz - 11 -0.365720 1 Kr pz - + 17 1.151946 1 Kr pz 14 -1.010878 1 Kr pz + 15 0.532313 1 Kr px 12 -0.467125 1 Kr px + 11 -0.333307 1 Kr pz 9 -0.154021 1 Kr px + Vector 20 Occ=0.000000D+00 E= 3.244452D-01 - MO Center= 1.5D-14, -7.9D-14, 3.5D-15, r^2= 3.6D+00 + MO Center= 1.4D-13, -2.3D-14, -6.6D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.245923 1 Kr py 13 -1.093346 1 Kr py - 10 -0.360498 1 Kr py 15 -0.239004 1 Kr px - 12 0.209735 1 Kr px - + 15 1.137767 1 Kr px 12 -0.998435 1 Kr px + 17 -0.529219 1 Kr pz 14 0.464411 1 Kr pz + 9 -0.329204 1 Kr px 16 -0.190235 1 Kr py + 13 0.166939 1 Kr py 11 0.153126 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 3.244452D-01 - MO Center= 1.8D-13, 3.3D-14, -1.5D-14, r^2= 3.6D+00 + MO Center= -4.3D-15, -2.9D-14, 1.4D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.242438 1 Kr px 12 -1.090288 1 Kr px - 9 -0.359490 1 Kr px 16 0.235153 1 Kr py - 13 -0.206356 1 Kr py - + 16 1.254650 1 Kr py 13 -1.101005 1 Kr py + 10 -0.363024 1 Kr py 15 0.181399 1 Kr px + 12 -0.159184 1 Kr px + Vector 22 Occ=0.000000D+00 E= 3.374824D-01 - MO Center= -2.0D-13, 4.0D-14, -1.0D-13, r^2= 2.8D+00 + MO Center= -1.9D-13, 5.6D-14, -4.6D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.552836 1 Kr s 4 1.903087 1 Kr s 24 -0.711814 1 Kr dxx 27 -0.711814 1 Kr dyy 29 -0.711814 1 Kr dzz 3 -0.310248 1 Kr s 2 0.192874 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.427315D-01 - MO Center= -3.8D-16, 1.3D-16, -3.7D-16, r^2= 1.2D+00 + MO Center= -2.4D-16, 1.1D-15, 4.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.017787 1 Kr dzz 27 -0.547786 1 Kr dyy - 24 -0.470001 1 Kr dxx 23 -0.227398 1 Kr dzz - + 27 -0.792610 1 Kr dyy 24 0.771473 1 Kr dxx + 28 -0.614595 1 Kr dyz 26 -0.537198 1 Kr dxz + 21 0.177088 1 Kr dyy 18 -0.172366 1 Kr dxx + Vector 24 Occ=0.000000D+00 E= 5.427315D-01 - MO Center= -1.1D-15, 2.1D-16, -9.1D-16, r^2= 1.2D+00 + MO Center= -2.8D-17, 1.7D-16, -3.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.745596 1 Kr dxz 20 -0.390008 1 Kr dxz - 25 -0.211916 1 Kr dxy 28 -0.150450 1 Kr dyz - + 28 1.317406 1 Kr dyz 26 0.838158 1 Kr dxz + 24 0.412397 1 Kr dxx 27 -0.397706 1 Kr dyy + 22 -0.294340 1 Kr dyz 20 -0.187265 1 Kr dxz + Vector 25 Occ=0.000000D+00 E= 5.427315D-01 - MO Center= -1.5D-15, 3.4D-16, 2.7D-16, r^2= 1.2D+00 + MO Center= -1.2D-15, 5.8D-16, -1.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.645368 1 Kr dxy 19 -0.367615 1 Kr dxy - 28 -0.312747 1 Kr dyz 24 0.281503 1 Kr dxx - 27 -0.247689 1 Kr dyy 26 0.165317 1 Kr dxz - + 26 1.198572 1 Kr dxz 25 -1.048888 1 Kr dxy + 28 -0.717383 1 Kr dyz 20 -0.267790 1 Kr dxz + 19 0.234347 1 Kr dxy 22 0.160281 1 Kr dyz + Vector 26 Occ=0.000000D+00 E= 5.427315D-01 - MO Center= -1.4D-15, 1.0D-16, 6.3D-17, r^2= 1.2D+00 + MO Center= -7.7D-16, 4.2D-16, 4.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.852459 1 Kr dxx 27 -0.817204 1 Kr dyy - 25 -0.549732 1 Kr dxy 18 -0.190460 1 Kr dxx - 21 0.182583 1 Kr dyy - + 25 1.401327 1 Kr dxy 26 0.813859 1 Kr dxz + 28 -0.697083 1 Kr dyz 19 -0.313090 1 Kr dxy + 20 -0.181836 1 Kr dxz 22 0.155745 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 5.427315D-01 - MO Center= -2.7D-16, -2.0D-15, -1.2D-15, r^2= 1.2D+00 + MO Center= -3.6D-16, 3.1D-16, -7.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.727253 1 Kr dyz 22 -0.385910 1 Kr dyz - 25 0.244500 1 Kr dxy 26 0.175694 1 Kr dxz - + 29 1.009738 1 Kr dzz 24 -0.508885 1 Kr dxx + 27 -0.500853 1 Kr dyy 23 -0.225600 1 Kr dzz + 25 -0.171038 1 Kr dxy 26 0.160690 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.838051D+00 - MO Center= 4.1D-16, 6.7D-17, 1.1D-16, r^2= 1.7D+00 + MO Center= -3.8D-16, -2.4D-16, -2.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.026092 1 Kr s 24 -1.970870 1 Kr dxx 27 -1.970870 1 Kr dyy 29 -1.970870 1 Kr dzz 3 -0.943446 1 Kr s 4 -0.524974 1 Kr s 2 -0.162180 1 Kr s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.57E-4 2.59E-4 2.60E-4 5.21E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft: xc 5 5 5 0.34 0.34 0.34 0.34 0.34 0.34 6.82E-2 0.0 0.0 0.0 +dft:xcrho 35 50 70 3.50E-2 4.00E-2 4.30E-2 3.94E-2 4.12E-2 4.35E-2 6.22E-4 0.0 0.0 0.0 +dft:tabcd 35 50 70 5.00E-2 5.50E-2 5.80E-2 5.11E-2 5.59E-2 5.84E-2 8.34E-4 0.0 0.0 0.0 +dft:ebf 35 50 70 3.40E-2 3.55E-2 3.90E-2 3.35E-2 3.55E-2 3.85E-2 5.50E-4 0.0 0.0 0.0 +dft:excf 35 50 70 8.10E-2 8.42E-2 9.00E-2 8.07E-2 8.46E-2 8.98E-2 1.28E-3 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 8.12E-4 8.13E-4 8.15E-4 1.36E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.91E-5 4.07E-5 4.27E-5 8.54E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 6.31E-4 6.32E-4 6.35E-4 1.27E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 2.13E-3 2.13E-3 2.13E-3 4.26E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.34 0.34 0.34 0.34 0.34 0.34 6.83E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 1.00E-3 1.75E-3 2.00E-3 1.59E-3 1.63E-3 1.65E-3 4.03E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 3.71E-3 3.72E-3 3.73E-3 3.73E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.47 0.47 0.48 0.48 0.48 0.48 0.48 0.0 0.0 0.0 +dft:total 1 1 1 0.49 0.49 0.50 0.50 0.50 0.50 0.50 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.81D+02 + with a timing overhead of 8.43D-05s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 2.7s wall: 2.7s - - + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 1.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2334,12 +3264,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + mPW91 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -2351,7 +3280,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2366,7 +3295,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2375,17 +3304,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 MPW91 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem.A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -2394,233 +3318,345 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 2.4 + Time prior to 1st pass: 2.4 - Time after variat. SCF: 10.9 - Time prior to 1st pass: 10.9 - - #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% + #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.47 12467906 + Heap Space remaining (MW): 12.89 12885716 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2751.5600533253 -2.75D+03 9.86D-03 7.21D-01 11.8 - d= 0,ls=0.0,diis 2 -2751.5660960196 -6.04D-03 3.14D-03 3.88D-03 12.1 - d= 0,ls=0.0,diis 3 -2751.5662073733 -1.11D-04 1.77D-03 1.14D-03 12.3 - d= 0,ls=0.0,diis 4 -2751.5663496053 -1.42D-04 3.09D-04 3.55D-05 12.6 - d= 0,ls=0.0,diis 5 -2751.5663556914 -6.09D-06 1.53D-06 7.21D-10 12.9 - d= 0,ls=0.0,diis 6 -2751.5663556915 -1.40D-10 2.23D-09 1.35D-15 13.2 + d= 0,ls=0.0,diis 1 -2751.5600533208 -2.75D+03 9.86D-03 7.21D-01 2.6 + d= 0,ls=0.0,diis 2 -2751.5660960149 -6.04D-03 3.14D-03 3.88D-03 2.6 + d= 0,ls=0.0,diis 3 -2751.5662073720 -1.11D-04 1.77D-03 1.14D-03 2.6 + d= 0,ls=0.0,diis 4 -2751.5663496040 -1.42D-04 3.09D-04 3.55D-05 2.7 + d= 0,ls=0.0,diis 5 -2751.5663556901 -6.09D-06 1.53D-06 7.21D-10 2.7 + d= 0,ls=0.0,diis 6 -2751.5663556902 -1.42D-10 2.22D-09 1.35D-15 2.7 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2751.566355691514 - One electron energy = -3826.714946079784 - Coulomb energy = 1168.805078678512 - Exchange-Corr. energy = -93.656488290242 + Total DFT energy = -2751.566355690221 + One electron energy = -3826.714946076734 + Coulomb energy = 1168.805078676596 + Exchange-Corr. energy = -93.656488290083 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999985859 - Total iterative time = 2.3s - + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.096854D+00 - MO Center= 1.5D-17, -1.0D-17, 1.4D-16, r^2= 9.8D-02 + MO Center= -1.3D-16, -3.4D-17, 9.6D-17, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.006198 1 Kr py 7 -0.414867 1 Kr py - 11 0.300261 1 Kr pz 9 -0.291731 1 Kr px - + 11 0.947241 1 Kr pz 9 0.537712 1 Kr px + 8 -0.390558 1 Kr pz 6 -0.221705 1 Kr px + Vector 9 Occ=2.000000D+00 E=-7.096854D+00 - MO Center= -3.3D-17, -1.1D-17, -1.1D-16, r^2= 9.8D-02 + MO Center= -3.0D-16, 9.0D-19, -6.0D-17, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.882043 1 Kr pz 9 -0.494384 1 Kr px - 10 -0.406550 1 Kr py 8 -0.363676 1 Kr pz - 6 0.203840 1 Kr px 7 0.167625 1 Kr py - + 9 0.827562 1 Kr px 10 0.548940 1 Kr py + 11 -0.448894 1 Kr pz 6 -0.341213 1 Kr px + 7 -0.226334 1 Kr py 8 0.185084 1 Kr pz + Vector 10 Occ=2.000000D+00 E=-3.051977D+00 - MO Center= 6.0D-17, 5.5D-18, -2.5D-17, r^2= 1.1D-01 + MO Center= -5.4D-17, 2.3D-17, -3.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.710963 1 Kr dxz 19 -0.160624 1 Kr dxy - + 20 1.559696 1 Kr dxz 19 -0.713067 1 Kr dxy + Vector 11 Occ=2.000000D+00 E=-3.051977D+00 - MO Center= 7.6D-18, -3.1D-17, 4.8D-17, r^2= 1.1D-01 + MO Center= -1.5D-17, -1.8D-17, -4.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.704758 1 Kr dyz 19 0.224991 1 Kr dxy - + 22 1.597299 1 Kr dyz 19 0.488903 1 Kr dxy + 20 0.270900 1 Kr dxz 23 -0.172630 1 Kr dzz + Vector 12 Occ=2.000000D+00 E=-3.051977D+00 - MO Center= -3.7D-17, 9.3D-17, 1.3D-17, r^2= 1.1D-01 + MO Center= -8.1D-18, -9.3D-18, -2.1D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.698175 1 Kr dxy 22 -0.217955 1 Kr dyz - 20 0.169694 1 Kr dxz - + 19 1.454698 1 Kr dxy 20 0.632039 1 Kr dxz + 22 -0.606591 1 Kr dyz 23 -0.153320 1 Kr dzz + Vector 13 Occ=2.000000D+00 E=-3.051977D+00 - MO Center= 6.3D-17, 2.7D-17, 5.8D-18, r^2= 1.1D-01 + MO Center= 2.1D-16, -2.7D-17, -1.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.974481 1 Kr dxx 21 -0.653602 1 Kr dyy - 23 -0.320879 1 Kr dzz - + 18 0.932933 1 Kr dxx 23 -0.737922 1 Kr dzz + 19 -0.204736 1 Kr dxy 21 -0.195011 1 Kr dyy + Vector 14 Occ=2.000000D+00 E=-3.051977D+00 - MO Center= -5.6D-18, 4.2D-19, 1.8D-17, r^2= 1.1D-01 + MO Center= 2.5D-17, 7.6D-17, 6.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.940129 1 Kr dzz 21 -0.748051 1 Kr dyy - 18 -0.192078 1 Kr dxx - + 21 0.955728 1 Kr dyy 23 -0.623603 1 Kr dzz + 18 -0.332125 1 Kr dxx 19 -0.234893 1 Kr dxy + 20 -0.233468 1 Kr dxz 22 -0.160752 1 Kr dyz + Vector 15 Occ=2.000000D+00 E=-7.780265D-01 - MO Center= -1.3D-15, -1.6D-16, 5.9D-16, r^2= 8.2D-01 + MO Center= -2.7D-15, -6.2D-17, 5.1D-16, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.676599 1 Kr s 3 0.485017 1 Kr s 5 -0.459663 1 Kr s 2 0.174964 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-3.042863D-01 - MO Center= 6.5D-15, -3.9D-15, -9.6D-15, r^2= 1.3D+00 + MO Center= -2.8D-16, -1.1D-15, -4.2D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.699415 1 Kr py 12 -0.396476 1 Kr px - 14 -0.336267 1 Kr pz 10 0.328411 1 Kr py - 16 0.226528 1 Kr py 9 -0.186165 1 Kr px - 11 -0.157894 1 Kr pz - + 13 0.790612 1 Kr py 10 0.371232 1 Kr py + 12 -0.348951 1 Kr px 16 0.256065 1 Kr py + 9 -0.163850 1 Kr px + Vector 17 Occ=2.000000D+00 E=-3.042863D-01 - MO Center= -2.1D-15, 3.1D-15, -6.7D-15, r^2= 1.3D+00 + MO Center= -1.6D-16, 3.8D-16, -1.2D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.796095 1 Kr pz 11 0.373807 1 Kr pz - 13 0.349687 1 Kr py 17 0.257841 1 Kr pz - 10 0.164196 1 Kr py - + 14 0.694705 1 Kr pz 12 -0.510670 1 Kr px + 11 0.326199 1 Kr pz 9 -0.239785 1 Kr px + 17 0.225002 1 Kr pz 15 -0.165397 1 Kr px + Vector 18 Occ=2.000000D+00 E=-3.042863D-01 - MO Center= 5.4D-15, -1.0D-15, 2.2D-15, r^2= 1.3D+00 + MO Center= -1.6D-15, -3.9D-16, -4.4D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.773858 1 Kr px 13 0.384692 1 Kr py - 9 0.363365 1 Kr px 15 0.250638 1 Kr px - 10 0.180632 1 Kr py - + 12 0.613922 1 Kr px 14 0.514023 1 Kr pz + 13 0.343992 1 Kr py 9 0.288267 1 Kr px + 11 0.241359 1 Kr pz 15 0.198838 1 Kr px + 17 0.166483 1 Kr pz 10 0.161522 1 Kr py + Vector 19 Occ=0.000000D+00 E= 2.858237D-01 - MO Center= -2.8D-14, -7.7D-14, 1.3D-14, r^2= 3.6D+00 + MO Center= 2.2D-15, 5.7D-14, 4.5D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.174901 1 Kr py 13 -1.032555 1 Kr py - 15 0.433580 1 Kr px 12 -0.381049 1 Kr px - 10 -0.341613 1 Kr py 17 -0.203322 1 Kr pz - 14 0.178688 1 Kr pz - + 16 0.993958 1 Kr py 13 -0.873534 1 Kr py + 17 0.787743 1 Kr pz 14 -0.692303 1 Kr pz + 10 -0.289002 1 Kr py 11 -0.229043 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 2.858237D-01 - MO Center= -1.9D-14, 1.4D-14, 3.7D-14, r^2= 3.6D+00 + MO Center= -6.0D-15, -3.3D-14, 4.2D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.075710 1 Kr pz 14 -0.945381 1 Kr pz - 15 -0.549029 1 Kr px 12 0.482511 1 Kr px - 16 0.388768 1 Kr py 13 -0.341666 1 Kr py - 11 -0.312772 1 Kr pz 9 0.159635 1 Kr px - + 17 0.990422 1 Kr pz 14 -0.870426 1 Kr pz + 16 -0.779875 1 Kr py 13 0.685388 1 Kr py + 11 -0.287974 1 Kr pz 10 0.226756 1 Kr py + Vector 21 Occ=0.000000D+00 E= 2.858237D-01 - MO Center= -1.9D-14, 4.8D-15, -1.3D-14, r^2= 3.6D+00 + MO Center= -1.9D-13, 1.8D-14, -1.4D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.058442 1 Kr px 12 -0.930205 1 Kr px - 17 0.641275 1 Kr pz 14 -0.563580 1 Kr pz - 9 -0.307752 1 Kr px 16 -0.279627 1 Kr py - 13 0.245748 1 Kr py 11 -0.186456 1 Kr pz - + 15 1.260123 1 Kr px 12 -1.107451 1 Kr px + 9 -0.366392 1 Kr px + Vector 22 Occ=0.000000D+00 E= 2.948196D-01 - MO Center= 6.7D-14, 5.8D-14, -3.9D-14, r^2= 2.7D+00 + MO Center= 2.0D-13, -4.2D-14, -7.3D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.517527 1 Kr s 4 1.905410 1 Kr s 24 -0.693605 1 Kr dxx 27 -0.693605 1 Kr dyy 29 -0.693605 1 Kr dzz 3 -0.303866 1 Kr s 2 0.194443 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.975475D-01 - MO Center= 1.8D-15, -3.0D-15, 2.8D-15, r^2= 1.2D+00 + MO Center= 4.0D-15, 1.4D-15, 1.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.515870 1 Kr dyz 26 -0.897939 1 Kr dxz - 22 -0.341103 1 Kr dyz 20 0.202055 1 Kr dxz - + 26 1.568018 1 Kr dxz 28 0.564547 1 Kr dyz + 20 -0.352837 1 Kr dxz 24 0.331366 1 Kr dxx + 27 -0.177346 1 Kr dyy 29 -0.154020 1 Kr dzz + Vector 24 Occ=0.000000D+00 E= 4.975475D-01 - MO Center= -2.7D-16, -2.1D-16, -4.5D-16, r^2= 1.2D+00 + MO Center= -1.5D-16, -7.2D-16, 2.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.507878 1 Kr dxz 28 0.899797 1 Kr dyz - 20 -0.339304 1 Kr dxz 22 -0.202473 1 Kr dyz - 25 0.178583 1 Kr dxy - + 24 0.765900 1 Kr dxx 27 -0.697732 1 Kr dyy + 26 -0.660857 1 Kr dxz 25 -0.626776 1 Kr dxy + 28 0.360291 1 Kr dyz 18 -0.172344 1 Kr dxx + 21 0.157004 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 4.975475D-01 - MO Center= -8.6D-15, -1.4D-15, 2.1D-15, r^2= 1.2D+00 + MO Center= 7.4D-17, -2.7D-16, -1.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.999845 1 Kr dxx 27 -0.659895 1 Kr dyy - 29 -0.339949 1 Kr dzz 18 -0.224986 1 Kr dxx - + 28 1.449037 1 Kr dyz 25 0.647738 1 Kr dxy + 29 0.395943 1 Kr dzz 22 -0.326064 1 Kr dyz + 26 -0.313859 1 Kr dxz 24 -0.280824 1 Kr dxx + Vector 26 Occ=0.000000D+00 E= 4.975475D-01 - MO Center= -2.5D-15, 3.7D-15, 1.1D-14, r^2= 1.2D+00 + MO Center= 1.4D-16, -3.4D-16, 2.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.957849 1 Kr dzz 27 -0.775138 1 Kr dyy - 23 -0.215536 1 Kr dzz 24 -0.182711 1 Kr dxx - 21 0.174423 1 Kr dyy - + 29 -0.741189 1 Kr dzz 28 0.737490 1 Kr dyz + 27 0.710948 1 Kr dyy 25 -0.609294 1 Kr dxy + 26 -0.298289 1 Kr dxz 23 0.166783 1 Kr dzz + 22 -0.165951 1 Kr dyz 21 -0.159978 1 Kr dyy + Vector 27 Occ=0.000000D+00 E= 4.975475D-01 - MO Center= -8.3D-16, 2.7D-15, -4.3D-16, r^2= 1.2D+00 + MO Center= 4.8D-16, 3.6D-16, -2.8D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.750291 1 Kr dxy 19 -0.393852 1 Kr dxy - 26 -0.181136 1 Kr dxz - + 25 1.386973 1 Kr dxy 29 -0.551377 1 Kr dzz + 24 0.512185 1 Kr dxx 19 -0.312098 1 Kr dxy + 26 -0.180707 1 Kr dxz 28 -0.153063 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 1.759768D+00 - MO Center= 2.1D-16, 3.8D-16, 1.5D-16, r^2= 1.7D+00 + MO Center= 3.5D-16, -1.2D-16, -2.8D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.055180 1 Kr s 24 -1.977008 1 Kr dxx 27 -1.977008 1 Kr dyy 29 -1.977008 1 Kr dzz 3 -0.947394 1 Kr s 4 -0.502831 1 Kr s 2 -0.160021 1 Kr s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.92E-4 2.94E-4 2.95E-4 4.92E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft: xc 6 6 6 0.30 0.30 0.30 0.30 0.30 0.30 5.03E-2 0.0 0.0 0.0 +dft:xcrho 48 60 78 4.80E-2 5.02E-2 5.20E-2 5.07E-2 5.22E-2 5.35E-2 6.86E-4 0.0 0.0 0.0 +dft:tabcd 48 60 78 6.60E-2 7.27E-2 7.70E-2 7.04E-2 7.22E-2 7.55E-2 9.67E-4 0.0 0.0 0.0 +dft:ebf 48 60 78 3.90E-2 4.20E-2 4.30E-2 4.08E-2 4.26E-2 4.47E-2 5.73E-4 0.0 0.0 0.0 +dft:excf 48 60 78 6.00E-3 8.50E-3 1.00E-2 7.68E-3 8.16E-3 8.47E-3 1.09E-4 0.0 0.0 0.0 +dft:diag 7 7 7 9.99E-4 1.00E-3 1.00E-3 9.63E-4 9.64E-4 9.65E-4 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.86E-5 5.17E-5 8.62E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 9.99E-4 1.00E-3 1.00E-3 7.51E-4 7.53E-4 7.56E-4 1.26E-4 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.00E-3 2.00E-3 2.53E-3 2.53E-3 2.53E-3 4.22E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.30 0.30 0.30 0.30 0.30 0.30 5.04E-2 0.0 0.0 0.0 +dft:dgemm 49 49 49 9.99E-4 1.00E-3 1.00E-3 1.89E-3 1.94E-3 1.96E-3 4.00E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.00E-3 4.00E-3 3.84E-3 3.86E-3 3.87E-3 3.87E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.43 0.44 0.44 0.44 0.44 0.44 0.44 0.0 0.0 0.0 +dft:total 1 1 1 0.45 0.46 0.46 0.46 0.46 0.46 0.46 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.36D+02 + with a timing overhead of 1.68D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 2.9s wall: 2.9s - - + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.051510 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F T F 0.000000 1.431690 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2638,12 +3674,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Slater Exchange Functional 1.052 local + OPTX Exchange Functional 1.432 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -2655,7 +3691,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2670,7 +3706,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2679,17 +3715,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -2698,227 +3729,340 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 2.9 + Time prior to 1st pass: 2.9 - Time after variat. SCF: 13.8 - Time prior to 1st pass: 13.8 - - #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% + #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.47 12467906 + Heap Space remaining (MW): 12.89 12885716 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2752.2812225973 -2.75D+03 8.47D-03 7.91D-01 14.7 - d= 0,ls=0.0,diis 2 -2752.2845769551 -3.35D-03 2.30D-03 6.61D-04 14.9 - d= 0,ls=0.0,diis 3 -2752.2846254926 -4.85D-05 1.01D-03 3.53D-04 15.2 - d= 0,ls=0.0,diis 4 -2752.2846836382 -5.81D-05 5.51D-05 3.62D-06 15.5 - d= 0,ls=0.0,diis 5 -2752.2846838961 -2.58D-07 9.74D-07 2.98D-10 15.7 + d= 0,ls=0.0,diis 1 -2752.2812222444 -2.75D+03 8.47D-03 7.91D-01 3.0 + d= 0,ls=0.0,diis 2 -2752.2845766026 -3.35D-03 2.30D-03 6.61D-04 3.1 + d= 0,ls=0.0,diis 3 -2752.2846254952 -4.89D-05 1.01D-03 3.53D-04 3.1 + d= 0,ls=0.0,diis 4 -2752.2846836367 -5.81D-05 5.51D-05 3.62D-06 3.1 + d= 0,ls=0.0,diis 5 -2752.2846838947 -2.58D-07 9.75D-07 2.97D-10 3.2 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2752.284683896110 - One electron energy = -3827.829505706451 - Coulomb energy = 1169.971360871888 - Exchange-Corr. energy = -94.426539061548 + Total DFT energy = -2752.284683894738 + One electron energy = -3827.829505545098 + Coulomb energy = 1169.971360703720 + Exchange-Corr. energy = -94.426539053360 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987115 - Total iterative time = 1.9s - + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.140828D+00 - MO Center= 1.4D-16, -2.9D-16, 5.3D-17, r^2= 9.7D-02 + MO Center= 2.1D-16, -2.0D-16, 1.1D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.797292 1 Kr px 10 -0.625634 1 Kr py - 11 -0.404408 1 Kr pz 6 -0.328563 1 Kr px - 7 0.257823 1 Kr py 8 0.166656 1 Kr pz - + 10 1.049679 1 Kr py 7 -0.432570 1 Kr py + 9 0.243875 1 Kr px 11 0.171285 1 Kr pz + Vector 9 Occ=2.000000D+00 E=-7.140828D+00 - MO Center= 2.3D-17, 3.2D-17, 1.5D-16, r^2= 9.7D-02 + MO Center= 2.4D-18, 8.0D-17, -9.0D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.961674 1 Kr pz 9 0.514459 1 Kr px - 8 -0.396304 1 Kr pz 6 -0.212007 1 Kr px - + 11 0.957401 1 Kr pz 9 0.453432 1 Kr px + 8 -0.394543 1 Kr pz 10 -0.261575 1 Kr py + 6 -0.186858 1 Kr px + Vector 10 Occ=2.000000D+00 E=-3.093288D+00 - MO Center= -2.3D-17, 1.4D-16, 1.3D-17, r^2= 1.1D-01 + MO Center= -7.3D-17, 2.4D-17, -5.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.708838 1 Kr dxy 20 0.178119 1 Kr dxz - + 23 0.989144 1 Kr dzz 21 -0.557016 1 Kr dyy + 18 -0.432129 1 Kr dxx + Vector 11 Occ=2.000000D+00 E=-3.093288D+00 - MO Center= 2.0D-17, -9.8D-17, 1.4D-17, r^2= 1.1D-01 + MO Center= -6.1D-17, 2.3D-17, 1.3D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.684218 1 Kr dyz 20 -0.350599 1 Kr dxz - + 19 1.376171 1 Kr dxy 18 -0.481895 1 Kr dxx + 22 0.399702 1 Kr dyz 21 0.387841 1 Kr dyy + 20 0.357880 1 Kr dxz + Vector 12 Occ=2.000000D+00 E=-3.093288D+00 - MO Center= 1.2D-17, 4.2D-18, -1.9D-17, r^2= 1.1D-01 + MO Center= -1.4D-17, -2.8D-17, 8.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.676307 1 Kr dxz 22 0.340806 1 Kr dyz - 19 -0.196179 1 Kr dxy - + 20 1.635138 1 Kr dxz 19 -0.483119 1 Kr dxy + 22 0.238959 1 Kr dyz + Vector 13 Occ=2.000000D+00 E=-3.093288D+00 - MO Center= -4.2D-18, -3.8D-17, -1.1D-16, r^2= 1.1D-01 + MO Center= -2.3D-17, 9.0D-17, 6.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.947086 1 Kr dzz 18 -0.734647 1 Kr dxx - 21 -0.212439 1 Kr dyy - + 19 0.895276 1 Kr dxy 22 -0.756215 1 Kr dyz + 18 0.618825 1 Kr dxx 21 -0.588889 1 Kr dyy + 20 0.360589 1 Kr dxz + Vector 14 Occ=2.000000D+00 E=-3.093288D+00 - MO Center= -8.9D-18, 9.5D-17, 1.0D-17, r^2= 1.1D-01 + MO Center= -4.5D-17, -1.4D-17, 2.9D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.971080 1 Kr dyy 18 -0.669452 1 Kr dxx - 23 -0.301628 1 Kr dzz - + 22 1.474180 1 Kr dyz 18 0.431585 1 Kr dxx + 21 -0.424952 1 Kr dyy 20 -0.178288 1 Kr dxz + 19 0.160886 1 Kr dxy + Vector 15 Occ=2.000000D+00 E=-7.798685D-01 - MO Center= -1.0D-15, 4.9D-16, 8.0D-16, r^2= 8.2D-01 + MO Center= 3.4D-16, 8.5D-16, 4.9D-16, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.678917 1 Kr s 3 0.472524 1 Kr s 5 -0.430387 1 Kr s 2 0.174022 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-3.068443D-01 - MO Center= -3.9D-16, 1.2D-16, 4.9D-16, r^2= 1.2D+00 + MO Center= 5.1D-16, 9.4D-17, -4.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.867570 1 Kr py 10 0.403732 1 Kr py - 16 0.264798 1 Kr py 14 -0.150766 1 Kr pz - + 14 0.871551 1 Kr pz 11 0.405585 1 Kr pz + 17 0.266013 1 Kr pz + Vector 17 Occ=2.000000D+00 E=-3.068443D-01 - MO Center= 1.2D-15, -8.0D-16, 5.8D-17, r^2= 1.2D+00 + MO Center= 1.0D-16, 9.8D-17, 1.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.816967 1 Kr px 9 0.380184 1 Kr px - 14 -0.334227 1 Kr pz 15 0.249353 1 Kr px - 11 -0.155536 1 Kr pz - + 13 0.881497 1 Kr py 10 0.410214 1 Kr py + 16 0.269049 1 Kr py + Vector 18 Occ=2.000000D+00 E=-3.068443D-01 - MO Center= 1.3D-17, 4.7D-15, 1.6D-15, r^2= 1.2D+00 + MO Center= 1.1D-15, -4.3D-16, 7.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.802936 1 Kr pz 11 0.373654 1 Kr pz - 12 0.328591 1 Kr px 17 0.245070 1 Kr pz - 13 0.162682 1 Kr py 9 0.152913 1 Kr px - + 12 0.870731 1 Kr px 9 0.405204 1 Kr px + 15 0.265763 1 Kr px + Vector 19 Occ=0.000000D+00 E= 2.941991D-01 - MO Center= 1.2D-15, 2.0D-14, -1.1D-14, r^2= 3.6D+00 + MO Center= 4.8D-14, -7.4D-15, 3.3D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.126371 1 Kr py 13 -0.979877 1 Kr py - 17 -0.587799 1 Kr pz 14 0.511351 1 Kr pz - 10 -0.321672 1 Kr py 11 0.167865 1 Kr pz - + 15 1.046364 1 Kr px 12 -0.910276 1 Kr px + 17 0.704421 1 Kr pz 14 -0.612805 1 Kr pz + 9 -0.298823 1 Kr px 11 -0.201170 1 Kr pz + 16 -0.160353 1 Kr py + Vector 20 Occ=0.000000D+00 E= 2.941991D-01 - MO Center= -1.7D-15, 1.1D-14, 2.1D-14, r^2= 3.6D+00 + MO Center= -7.5D-16, -5.5D-17, 1.5D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.118247 1 Kr pz 14 -0.972810 1 Kr pz - 16 0.589707 1 Kr py 13 -0.513011 1 Kr py - 11 -0.319352 1 Kr pz 10 -0.168410 1 Kr py - + 17 1.051723 1 Kr pz 14 -0.914938 1 Kr pz + 15 -0.713669 1 Kr px 12 0.620851 1 Kr px + 11 -0.300353 1 Kr pz 9 0.203811 1 Kr px + Vector 21 Occ=0.000000D+00 E= 2.941991D-01 - MO Center= -2.4D-14, 9.2D-16, -2.6D-15, r^2= 3.6D+00 + MO Center= 4.5D-15, 4.7D-14, 4.7D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.263190 1 Kr px 12 -1.098902 1 Kr px - 9 -0.360745 1 Kr px - + 16 1.260846 1 Kr py 13 -1.096863 1 Kr py + 10 -0.360075 1 Kr py + Vector 22 Occ=0.000000D+00 E= 3.135285D-01 - MO Center= 2.5D-14, -3.1D-14, -7.4D-15, r^2= 2.7D+00 + MO Center= -5.1D-14, -4.0D-14, -3.7D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.515376 1 Kr s 4 1.904599 1 Kr s 24 -0.692059 1 Kr dxx 27 -0.692059 1 Kr dyy 29 -0.692059 1 Kr dzz 3 -0.306258 1 Kr s 2 0.193824 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.885144D-01 - MO Center= 2.3D-16, 7.7D-17, -3.7D-16, r^2= 1.2D+00 + MO Center= -4.6D-16, 2.9D-17, 2.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.970982 1 Kr dzz 24 -0.687900 1 Kr dxx - 25 -0.321752 1 Kr dxy 27 -0.283081 1 Kr dyy - 23 -0.215731 1 Kr dzz 18 0.152837 1 Kr dxx - + 25 1.577443 1 Kr dxy 28 -0.773591 1 Kr dyz + 19 -0.350474 1 Kr dxy 22 0.171875 1 Kr dyz + Vector 24 Occ=0.000000D+00 E= 4.885144D-01 - MO Center= 1.2D-15, -1.4D-15, 1.2D-15, r^2= 1.2D+00 + MO Center= -1.6D-15, -1.4D-16, 9.6D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.965723 1 Kr dyy 24 -0.742015 1 Kr dxx - 29 -0.223708 1 Kr dzz 21 -0.214563 1 Kr dyy - 25 0.175246 1 Kr dxy 18 0.164860 1 Kr dxx - + 27 0.937447 1 Kr dyy 24 -0.808947 1 Kr dxx + 21 -0.208280 1 Kr dyy 18 0.179730 1 Kr dxx + Vector 25 Occ=0.000000D+00 E= 4.885144D-01 - MO Center= -2.0D-15, -6.5D-16, -1.4D-15, r^2= 1.2D+00 + MO Center= 5.4D-17, -4.4D-16, -8.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.668278 1 Kr dxy 28 -0.465440 1 Kr dyz - 19 -0.370655 1 Kr dxy 29 0.180488 1 Kr dzz - 27 -0.157645 1 Kr dyy - + 29 0.961102 1 Kr dzz 24 -0.586749 1 Kr dxx + 28 -0.532412 1 Kr dyz 27 -0.374353 1 Kr dyy + 23 -0.213536 1 Kr dzz + Vector 26 Occ=0.000000D+00 E= 4.885144D-01 - MO Center= 5.8D-16, -3.8D-15, -1.9D-15, r^2= 1.2D+00 + MO Center= -3.1D-16, -4.3D-16, -6.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.646605 1 Kr dyz 25 0.431312 1 Kr dxy - 26 -0.410447 1 Kr dxz 22 -0.365840 1 Kr dyz - + 28 1.480327 1 Kr dyz 25 0.755089 1 Kr dxy + 22 -0.328896 1 Kr dyz 26 0.309002 1 Kr dxz + 29 0.293230 1 Kr dzz 19 -0.167764 1 Kr dxy + 24 -0.163319 1 Kr dxx + Vector 27 Occ=0.000000D+00 E= 4.885144D-01 - MO Center= -1.3D-16, -3.1D-17, -4.0D-16, r^2= 1.2D+00 + MO Center= -5.6D-16, 1.5D-16, -1.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.715869 1 Kr dxz 28 0.389900 1 Kr dyz - 20 -0.381229 1 Kr dxz - + 26 1.729873 1 Kr dxz 20 -0.384340 1 Kr dxz + 25 -0.211967 1 Kr dxy 28 -0.205980 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 1.762931D+00 - MO Center= 4.9D-17, -2.6D-16, -1.0D-16, r^2= 1.7D+00 + MO Center= -3.6D-16, -1.8D-16, -1.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.060460 1 Kr s 24 -1.977684 1 Kr dxx 27 -1.977684 1 Kr dyy 29 -1.977684 1 Kr dzz 3 -0.946790 1 Kr s 4 -0.505648 1 Kr s 2 -0.160195 1 Kr s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.46E-4 2.49E-4 2.51E-4 5.02E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.13 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +dft: xc 5 5 5 0.26 0.26 0.26 0.27 0.27 0.27 5.31E-2 0.0 0.0 0.0 +dft:xcrho 45 50 55 4.00E-2 4.32E-2 4.90E-2 4.25E-2 4.38E-2 4.74E-2 8.62E-4 0.0 0.0 0.0 +dft:tabcd 45 50 55 5.80E-2 6.00E-2 6.20E-2 5.90E-2 6.02E-2 6.14E-2 1.12E-3 0.0 0.0 0.0 +dft:ebf 45 50 55 3.40E-2 3.67E-2 3.90E-2 3.42E-2 3.54E-2 3.76E-2 6.84E-4 0.0 0.0 0.0 +dft:excf 45 50 55 1.00E-3 4.50E-3 6.00E-3 4.46E-3 4.66E-3 5.00E-3 9.09E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 8.17E-4 8.19E-4 8.22E-4 1.37E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.95E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 2.00E-3 2.00E-3 2.00E-3 6.36E-4 6.38E-4 6.41E-4 1.28E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.13E-3 2.13E-3 2.13E-3 4.26E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.26 0.26 0.27 0.27 0.27 0.27 5.32E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.59E-3 1.63E-3 1.65E-3 4.03E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 3.00E-3 4.00E-3 3.76E-3 3.78E-3 3.78E-3 3.78E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.40 0.40 0.41 0.41 0.41 0.41 0.41 0.0 0.0 0.0 +dft:total 1 1 1 0.42 0.42 0.43 0.43 0.43 0.43 0.43 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.81D+02 + with a timing overhead of 1.40D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 2.6s wall: 2.6s - - + Task times cpu: 0.4s wall: 0.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F T T F 0.000000 1.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2936,12 +4080,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Perdew 1991 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -2953,7 +4096,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2968,7 +4111,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2977,17 +4120,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PW91 Exchange (JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, C. Fiolhais, Phys.Rev. B 46, 6671 (1992) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -2996,228 +4134,344 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 3.3 + Time prior to 1st pass: 3.3 - Time after variat. SCF: 16.4 - Time prior to 1st pass: 16.4 - - #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% + #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.47 12467906 + Heap Space remaining (MW): 12.89 12885716 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2751.4852443043 -2.75D+03 1.02D-02 7.43D-01 17.3 - d= 0,ls=0.0,diis 2 -2751.4913996813 -6.16D-03 3.62D-03 4.41D-03 17.5 - d= 0,ls=0.0,diis 3 -2751.4915183844 -1.19D-04 2.02D-03 1.51D-03 17.8 - d= 0,ls=0.0,diis 4 -2751.4917135438 -1.95D-04 3.20D-04 3.75D-05 18.1 - d= 0,ls=0.0,diis 5 -2751.4917200488 -6.51D-06 1.72D-06 9.35D-10 18.4 - d= 0,ls=0.0,diis 6 -2751.4917200490 -1.80D-10 6.97D-09 1.48D-14 18.7 + d= 0,ls=0.0,diis 1 -2751.4852443026 -2.75D+03 1.02D-02 7.43D-01 3.4 + d= 0,ls=0.0,diis 2 -2751.4913996795 -6.16D-03 3.62D-03 4.41D-03 3.5 + d= 0,ls=0.0,diis 3 -2751.4915183831 -1.19D-04 2.02D-03 1.51D-03 3.5 + d= 0,ls=0.0,diis 4 -2751.4917135425 -1.95D-04 3.20D-04 3.75D-05 3.5 + d= 0,ls=0.0,diis 5 -2751.4917200476 -6.51D-06 1.72D-06 9.35D-10 3.6 + d= 0,ls=0.0,diis 6 -2751.4917200477 -1.82D-10 6.97D-09 1.48D-14 3.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2751.491720049027 - One electron energy = -3826.659612513874 - Coulomb energy = 1168.747434859135 - Exchange-Corr. energy = -93.579542394289 + Total DFT energy = -2751.491720047740 + One electron energy = -3826.659612512897 + Coulomb energy = 1168.747434859370 + Exchange-Corr. energy = -93.579542394213 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999985746 - Total iterative time = 2.3s - + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.097927D+00 - MO Center= -3.3D-16, -1.6D-18, 1.3D-16, r^2= 9.8D-02 + MO Center= 4.6D-18, 5.7D-17, 7.4D-17, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.977043 1 Kr px 6 -0.402853 1 Kr px - 10 -0.384268 1 Kr py 11 0.292213 1 Kr pz - 7 0.158441 1 Kr py - + 9 0.943434 1 Kr px 11 -0.523755 1 Kr pz + 6 -0.388996 1 Kr px 8 0.215954 1 Kr pz + 10 0.152561 1 Kr py + Vector 9 Occ=2.000000D+00 E=-7.097927D+00 - MO Center= -1.5D-17, 6.4D-17, 9.0D-17, r^2= 9.8D-02 + MO Center= 1.4D-16, -1.7D-16, 4.7D-17, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.024984 1 Kr pz 8 -0.422620 1 Kr pz - 9 -0.351855 1 Kr px - + 10 1.000199 1 Kr py 7 -0.412401 1 Kr py + 9 -0.322147 1 Kr px 11 -0.288939 1 Kr pz + Vector 10 Occ=2.000000D+00 E=-3.053322D+00 - MO Center= -7.0D-17, -1.1D-17, -4.0D-17, r^2= 1.1D-01 + MO Center= -1.9D-17, 9.2D-18, -5.5D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.223388 1 Kr dxy 20 -1.052692 1 Kr dxz - 22 0.595607 1 Kr dyz - + 20 1.691291 1 Kr dxz 22 -0.250757 1 Kr dyz + 19 -0.175475 1 Kr dxy + Vector 11 Occ=2.000000D+00 E=-3.053322D+00 - MO Center= 7.8D-17, -2.1D-16, -5.1D-17, r^2= 1.1D-01 + MO Center= 2.6D-18, 3.6D-17, 1.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.134976 1 Kr dyz 19 1.115253 1 Kr dxy - 20 0.654418 1 Kr dxz - + 22 1.695808 1 Kr dyz 20 0.237067 1 Kr dxz + Vector 12 Occ=2.000000D+00 E=-3.053322D+00 - MO Center= -9.6D-17, -1.0D-16, -5.8D-17, r^2= 1.1D-01 + MO Center= 1.8D-17, 1.3D-16, -7.7D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.193159 1 Kr dxz 22 1.147838 1 Kr dyz - 19 0.468291 1 Kr dxy - + 19 1.545322 1 Kr dxy 23 -0.426476 1 Kr dzz + 18 0.252285 1 Kr dxx 21 0.174191 1 Kr dyy + Vector 13 Occ=2.000000D+00 E=-3.053322D+00 - MO Center= 1.6D-16, -2.0D-17, -8.1D-17, r^2= 1.1D-01 + MO Center= -2.0D-16, 1.1D-16, 9.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.920286 1 Kr dxx 23 -0.783587 1 Kr dzz - + 23 0.844497 1 Kr dzz 19 0.710758 1 Kr dxy + 18 -0.685915 1 Kr dxx 21 -0.158582 1 Kr dyy + Vector 14 Occ=2.000000D+00 E=-3.053322D+00 - MO Center= 4.8D-17, -1.4D-16, 7.0D-18, r^2= 1.1D-01 + MO Center= 6.4D-18, 6.8D-17, -5.8D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.983882 1 Kr dyy 23 -0.610496 1 Kr dzz - 18 -0.373386 1 Kr dxx - + 21 0.964062 1 Kr dyy 18 -0.670241 1 Kr dxx + 23 -0.293820 1 Kr dzz 19 -0.153477 1 Kr dxy + Vector 15 Occ=2.000000D+00 E=-7.787993D-01 - MO Center= 2.5D-15, 1.8D-15, 1.9D-15, r^2= 8.2D-01 + MO Center= -8.5D-16, 2.4D-16, -5.0D-16, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.677478 1 Kr s 3 0.485277 1 Kr s 5 -0.459475 1 Kr s 2 0.175103 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-3.049368D-01 - MO Center= 8.4D-16, 3.6D-16, -8.6D-17, r^2= 1.3D+00 + MO Center= 1.2D-15, 8.5D-17, 1.1D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.773425 1 Kr py 10 0.363306 1 Kr py - 14 0.355599 1 Kr pz 16 0.251783 1 Kr py - 12 -0.181903 1 Kr px 11 0.167038 1 Kr pz - + 12 0.860963 1 Kr px 9 0.404426 1 Kr px + 15 0.280280 1 Kr px + Vector 17 Occ=2.000000D+00 E=-3.049368D-01 - MO Center= 6.4D-16, 8.2D-16, -6.9D-16, r^2= 1.3D+00 + MO Center= -8.5D-16, -4.5D-16, -1.3D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.755879 1 Kr pz 13 -0.390717 1 Kr py - 11 0.355064 1 Kr pz 17 0.246071 1 Kr pz - 10 -0.183534 1 Kr py 12 -0.183614 1 Kr px - + 14 0.853121 1 Kr pz 11 0.400742 1 Kr pz + 17 0.277727 1 Kr pz 13 0.158560 1 Kr py + Vector 18 Occ=2.000000D+00 E=-3.049368D-01 - MO Center= -1.4D-15, 6.1D-16, -1.7D-16, r^2= 1.3D+00 + MO Center= -4.3D-16, -7.7D-16, 1.3D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.831218 1 Kr px 9 0.390454 1 Kr px - 15 0.270597 1 Kr px 14 0.244791 1 Kr pz - + 13 0.847571 1 Kr py 10 0.398136 1 Kr py + 16 0.275921 1 Kr py 14 -0.166285 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 2.813465D-01 - MO Center= 2.7D-15, 6.5D-14, 4.5D-15, r^2= 3.6D+00 + MO Center= 1.3D-14, -2.5D-15, 1.4D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.264330 1 Kr py 13 -1.112138 1 Kr py - 10 -0.368070 1 Kr py - + 15 1.213582 1 Kr px 12 -1.067499 1 Kr px + 9 -0.353296 1 Kr px 17 0.317045 1 Kr pz + 14 -0.278881 1 Kr pz 16 -0.189183 1 Kr py + 13 0.166410 1 Kr py + Vector 20 Occ=0.000000D+00 E= 2.813465D-01 - MO Center= 4.0D-14, -1.6D-16, -2.5D-14, r^2= 3.6D+00 + MO Center= -1.3D-14, -4.5D-14, 2.4D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.083398 1 Kr px 12 -0.952986 1 Kr px - 17 -0.659796 1 Kr pz 14 0.580374 1 Kr pz - 9 -0.315398 1 Kr px 11 0.192079 1 Kr pz - + 16 1.086312 1 Kr py 13 -0.955549 1 Kr py + 17 -0.572162 1 Kr pz 14 0.503289 1 Kr pz + 15 0.318819 1 Kr px 10 -0.316246 1 Kr py + 12 -0.280441 1 Kr px 11 0.166567 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 2.813465D-01 - MO Center= 5.2D-14, -8.3D-15, 8.6D-14, r^2= 3.6D+00 + MO Center= -1.6D-14, 5.1D-14, 8.8D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.079939 1 Kr pz 14 -0.949943 1 Kr pz - 15 0.657471 1 Kr px 12 -0.578329 1 Kr px - 11 -0.314390 1 Kr pz 9 -0.191402 1 Kr px - + 17 1.086831 1 Kr pz 14 -0.956005 1 Kr pz + 16 0.627076 1 Kr py 13 -0.551593 1 Kr py + 11 -0.316397 1 Kr pz 15 -0.186178 1 Kr px + 10 -0.182554 1 Kr py 12 0.163767 1 Kr px + Vector 22 Occ=0.000000D+00 E= 2.939138D-01 - MO Center= -9.6D-14, -5.6D-14, -6.6D-14, r^2= 2.7D+00 + MO Center= 1.6D-14, -3.1D-15, -1.1D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.520480 1 Kr s 4 1.904674 1 Kr s 24 -0.694979 1 Kr dxx 27 -0.694979 1 Kr dyy 29 -0.694979 1 Kr dzz 3 -0.304115 1 Kr s 2 0.194205 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.974417D-01 - MO Center= -2.2D-17, -1.1D-15, -4.7D-16, r^2= 1.2D+00 + MO Center= 7.1D-16, 8.8D-17, 1.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.681956 1 Kr dyz 25 -0.469124 1 Kr dxy - 22 -0.378475 1 Kr dyz 26 0.256082 1 Kr dxz - + 26 1.373597 1 Kr dxz 25 0.844149 1 Kr dxy + 28 -0.544056 1 Kr dyz 20 -0.309088 1 Kr dxz + 27 -0.267061 1 Kr dyy 19 -0.189951 1 Kr dxy + 29 0.173001 1 Kr dzz + Vector 24 Occ=0.000000D+00 E= 4.974417D-01 - MO Center= 9.1D-16, -1.0D-16, -6.4D-16, r^2= 1.2D+00 + MO Center= 1.9D-16, -1.2D-17, 1.3D-18, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.738761 1 Kr dxz 20 -0.391258 1 Kr dxz - 28 -0.285115 1 Kr dyz - + 24 1.003130 1 Kr dxx 27 -0.576611 1 Kr dyy + 29 -0.426519 1 Kr dzz 25 -0.239958 1 Kr dxy + 18 -0.225725 1 Kr dxx + Vector 25 Occ=0.000000D+00 E= 4.974417D-01 - MO Center= -1.3D-15, -5.3D-16, -3.9D-16, r^2= 1.2D+00 + MO Center= -6.3D-17, 5.3D-16, -4.5D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.699699 1 Kr dxy 28 0.452396 1 Kr dyz - 19 -0.382468 1 Kr dxy - + 28 1.529374 1 Kr dyz 29 0.445396 1 Kr dzz + 27 -0.368199 1 Kr dyy 22 -0.344141 1 Kr dyz + 26 0.237581 1 Kr dxz 25 0.200764 1 Kr dxy + Vector 26 Occ=0.000000D+00 E= 4.974417D-01 - MO Center= -5.5D-16, -1.6D-15, 9.6D-17, r^2= 1.2D+00 + MO Center= 1.6D-16, -8.5D-16, -8.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.989193 1 Kr dyy 24 -0.704409 1 Kr dxx - 29 -0.284784 1 Kr dzz 21 -0.222589 1 Kr dyy - 18 0.158507 1 Kr dxx - + 29 -0.766291 1 Kr dzz 26 0.700435 1 Kr dxz + 27 0.701012 1 Kr dyy 28 0.676485 1 Kr dyz + 23 0.172431 1 Kr dzz 20 -0.157612 1 Kr dxz + 21 -0.157742 1 Kr dyy 22 -0.152223 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 4.974417D-01 - MO Center= -5.0D-16, -3.9D-16, 1.1D-15, r^2= 1.2D+00 + MO Center= 8.1D-16, -4.4D-16, 4.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.978089 1 Kr dzz 24 -0.735152 1 Kr dxx - 27 -0.242937 1 Kr dyy 23 -0.220091 1 Kr dzz - 18 0.165425 1 Kr dxx - + 25 1.517738 1 Kr dxy 26 -0.823346 1 Kr dxz + 19 -0.341523 1 Kr dxy 29 -0.202706 1 Kr dzz + 20 0.185270 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.757822D+00 - MO Center= 8.0D-17, 2.0D-17, -8.7D-17, r^2= 1.7D+00 + MO Center= -3.1D-16, 9.0D-17, -5.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.052747 1 Kr s 24 -1.976568 1 Kr dxx 27 -1.976568 1 Kr dyy 29 -1.976568 1 Kr dzz 3 -0.946920 1 Kr s 4 -0.503933 1 Kr s 2 -0.160145 1 Kr s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.91E-4 2.94E-4 2.96E-4 4.93E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft: xc 6 6 6 0.29 0.30 0.30 0.30 0.30 0.30 5.03E-2 0.0 0.0 0.0 +dft:xcrho 42 60 78 4.80E-2 5.22E-2 5.70E-2 5.05E-2 5.23E-2 5.58E-2 7.15E-4 0.0 0.0 0.0 +dft:tabcd 42 60 78 7.10E-2 7.22E-2 7.30E-2 7.02E-2 7.22E-2 7.45E-2 9.55E-4 0.0 0.0 0.0 +dft:ebf 42 60 78 3.90E-2 4.12E-2 4.40E-2 4.05E-2 4.26E-2 4.50E-2 5.77E-4 0.0 0.0 0.0 +dft:excf 42 60 78 7.00E-3 8.00E-3 9.00E-3 7.80E-3 8.15E-3 8.70E-3 1.12E-4 0.0 0.0 0.0 +dft:diag 7 7 7 0.0 0.0 0.0 9.65E-4 9.66E-4 9.66E-4 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.76E-5 5.01E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 0.0 0.0 0.0 7.58E-4 7.59E-4 7.60E-4 1.27E-4 0.0 0.0 0.0 +dft:diis 6 6 6 1.00E-3 1.75E-3 2.00E-3 2.55E-3 2.55E-3 2.55E-3 4.25E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.29 0.30 0.30 0.30 0.30 0.30 5.04E-2 0.0 0.0 0.0 +dft:dgemm 49 49 49 2.00E-3 2.00E-3 2.00E-3 1.90E-3 1.95E-3 1.97E-3 4.03E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 3.81E-3 3.83E-3 3.83E-3 3.83E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.43 0.43 0.44 0.44 0.44 0.44 0.44 0.0 0.0 0.0 +dft:total 1 1 1 0.45 0.45 0.46 0.46 0.46 0.46 0.46 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.36D+02 + with a timing overhead of 1.68D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 2.9s wall: 2.9s - - + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F T T F 0.000000 1.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3235,12 +4489,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PW6B95 GGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -3252,7 +4505,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3267,7 +4520,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3276,17 +4529,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PW6B95 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -3295,224 +4543,345 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 3.8 + Time prior to 1st pass: 3.8 - Time after variat. SCF: 19.3 - Time prior to 1st pass: 19.3 - - #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% + #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.47 12467906 + Heap Space remaining (MW): 12.89 12885716 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2752.5994307748 -2.75D+03 9.96D-03 5.38D-01 20.2 - d= 0,ls=0.0,diis 2 -2752.6053002904 -5.87D-03 2.90D-03 3.37D-03 20.5 - d= 0,ls=0.0,diis 3 -2752.6053964383 -9.61D-05 1.65D-03 9.69D-04 20.7 - d= 0,ls=0.0,diis 4 -2752.6055178505 -1.21D-04 3.01D-04 3.34D-05 21.0 - d= 0,ls=0.0,diis 5 -2752.6055235979 -5.75D-06 1.64D-06 8.42D-10 21.3 - d= 0,ls=0.0,diis 6 -2752.6055235980 -1.63D-10 5.07D-09 7.02D-15 21.6 + d= 0,ls=0.0,diis 1 -2752.5994307723 -2.75D+03 9.96D-03 5.38D-01 3.9 + d= 0,ls=0.0,diis 2 -2752.6053002878 -5.87D-03 2.90D-03 3.37D-03 3.9 + d= 0,ls=0.0,diis 3 -2752.6053964370 -9.61D-05 1.65D-03 9.69D-04 4.0 + d= 0,ls=0.0,diis 4 -2752.6055178492 -1.21D-04 3.01D-04 3.34D-05 4.0 + d= 0,ls=0.0,diis 5 -2752.6055235966 -5.75D-06 1.64D-06 8.42D-10 4.0 + d= 0,ls=0.0,diis 6 -2752.6055235967 -1.62D-10 5.07D-09 7.01D-15 4.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2752.605523598033 - One electron energy = -3826.792312468398 - Coulomb energy = 1168.887875136449 - Exchange-Corr. energy = -94.701086266084 + Total DFT energy = -2752.605523596741 + One electron energy = -3826.792312466897 + Coulomb energy = 1168.887875136140 + Exchange-Corr. energy = -94.701086265985 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999985856 - Total iterative time = 2.3s - + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.105384D+00 - MO Center= 9.2D-17, 5.6D-16, -3.7D-17, r^2= 9.8D-02 + MO Center= 1.3D-16, -1.7D-17, -1.9D-16, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.073627 1 Kr py 7 -0.442506 1 Kr py - 9 0.183239 1 Kr px - + 9 1.004532 1 Kr px 6 -0.414028 1 Kr px + 11 0.413484 1 Kr pz 8 -0.170421 1 Kr pz + Vector 9 Occ=2.000000D+00 E=-7.105384D+00 - MO Center= -8.0D-16, 2.8D-17, 1.8D-16, r^2= 9.8D-02 + MO Center= 2.2D-17, -1.3D-16, 2.0D-16, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.070106 1 Kr px 6 -0.441055 1 Kr px - 10 -0.178589 1 Kr py - + 11 0.833163 1 Kr pz 10 0.641854 1 Kr py + 8 -0.343396 1 Kr pz 9 -0.286074 1 Kr px + 7 -0.264547 1 Kr py + Vector 10 Occ=2.000000D+00 E=-3.058299D+00 - MO Center= -2.0D-18, 7.8D-17, 2.8D-18, r^2= 1.1D-01 + MO Center= 3.9D-17, 4.5D-17, -5.9D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.719457 1 Kr dyz - + 21 -0.869939 1 Kr dyy 18 0.817919 1 Kr dxx + 19 0.247882 1 Kr dxy 22 0.182111 1 Kr dyz + Vector 11 Occ=2.000000D+00 E=-3.058299D+00 - MO Center= 1.1D-16, 6.0D-17, 5.9D-17, r^2= 1.1D-01 + MO Center= -3.9D-17, -1.0D-17, -5.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.238475 1 Kr dxz 19 1.193065 1 Kr dxy - + 20 1.688255 1 Kr dxz 19 0.239431 1 Kr dxy + 22 0.172915 1 Kr dyz + Vector 12 Occ=2.000000D+00 E=-3.058299D+00 - MO Center= -1.1D-16, 1.7D-17, -1.2D-17, r^2= 1.1D-01 + MO Center= -4.2D-17, 6.7D-17, -6.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.238774 1 Kr dxy 20 -1.192009 1 Kr dxz - + 22 1.592091 1 Kr dyz 19 0.489483 1 Kr dxy + 20 -0.248111 1 Kr dxz 18 -0.195702 1 Kr dxx + Vector 13 Occ=2.000000D+00 E=-3.058299D+00 - MO Center= 1.3D-16, 8.0D-17, -1.9D-17, r^2= 1.1D-01 + MO Center= -3.3D-17, -2.0D-17, 1.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.970272 1 Kr dxx 21 -0.666437 1 Kr dyy - 23 -0.303835 1 Kr dzz - + 19 1.522707 1 Kr dxy 22 -0.597101 1 Kr dyz + 23 0.276603 1 Kr dzz 18 -0.226116 1 Kr dxx + 20 -0.159474 1 Kr dxz + Vector 14 Occ=2.000000D+00 E=-3.058299D+00 - MO Center= -1.1D-17, -2.2D-17, -1.1D-16, r^2= 1.1D-01 + MO Center= -6.7D-17, -4.7D-17, 1.6D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.945826 1 Kr dzz 21 -0.735409 1 Kr dyy - 18 -0.210417 1 Kr dxx - + 23 0.940910 1 Kr dzz 19 -0.532887 1 Kr dxy + 18 -0.473875 1 Kr dxx 21 -0.467035 1 Kr dyy + Vector 15 Occ=2.000000D+00 E=-7.810996D-01 - MO Center= 1.3D-15, -7.2D-15, 1.0D-15, r^2= 8.2D-01 + MO Center= 2.7D-16, -8.1D-16, -1.4D-15, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.678478 1 Kr s 3 0.484672 1 Kr s 5 -0.461327 1 Kr s 2 0.175183 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-3.067691D-01 - MO Center= 5.2D-15, 3.4D-15, 3.7D-15, r^2= 1.3D+00 + MO Center= -1.0D-15, 9.6D-15, 4.2D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.864364 1 Kr py 10 0.405673 1 Kr py - 16 0.279992 1 Kr py - + 13 0.554975 1 Kr py 14 -0.497211 1 Kr pz + 12 -0.451870 1 Kr px 10 0.260467 1 Kr py + 11 -0.233356 1 Kr pz 9 -0.212077 1 Kr px + 16 0.179772 1 Kr py 17 -0.161061 1 Kr pz + Vector 17 Occ=2.000000D+00 E=-3.067691D-01 - MO Center= -1.1D-15, -4.4D-15, 9.3D-16, r^2= 1.3D+00 + MO Center= -5.1D-16, -5.0D-16, 2.0D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.772190 1 Kr pz 12 -0.389282 1 Kr px - 11 0.362413 1 Kr pz 17 0.250134 1 Kr pz - 9 -0.182702 1 Kr px - + 12 0.664877 1 Kr px 14 -0.562061 1 Kr pz + 9 0.312047 1 Kr px 11 -0.263793 1 Kr pz + 15 0.215372 1 Kr px 17 -0.182067 1 Kr pz + Vector 18 Occ=2.000000D+00 E=-3.067691D-01 - MO Center= -2.4D-15, -1.5D-14, -1.1D-15, r^2= 1.3D+00 + MO Center= 1.4D-15, -1.1D-15, 1.1D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.779263 1 Kr px 14 0.389178 1 Kr pz - 9 0.365732 1 Kr px 15 0.252425 1 Kr px - 11 0.182653 1 Kr pz - + 13 0.670803 1 Kr py 14 0.443026 1 Kr pz + 12 0.336385 1 Kr px 10 0.314829 1 Kr py + 16 0.217292 1 Kr py 11 0.207926 1 Kr pz + 9 0.157876 1 Kr px + Vector 19 Occ=0.000000D+00 E= 2.808338D-01 - MO Center= 2.7D-15, -5.1D-15, -3.0D-14, r^2= 3.6D+00 + MO Center= -6.9D-16, -6.6D-15, 1.7D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.241118 1 Kr pz 14 -1.090776 1 Kr pz - 11 -0.360731 1 Kr pz 16 0.238632 1 Kr py - 13 -0.209725 1 Kr py - + 17 1.164941 1 Kr pz 14 -1.023827 1 Kr pz + 16 -0.501238 1 Kr py 13 0.440521 1 Kr py + 11 -0.338590 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 2.808338D-01 - MO Center= 3.9D-14, -3.2D-13, 6.7D-14, r^2= 3.6D+00 + MO Center= -1.8D-15, -1.2D-14, -4.6D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.235143 1 Kr py 13 -1.085524 1 Kr py - 10 -0.358994 1 Kr py 17 -0.250582 1 Kr pz - 14 0.220228 1 Kr pz - + 16 1.150885 1 Kr py 13 -1.011473 1 Kr py + 17 0.501076 1 Kr pz 14 -0.440379 1 Kr pz + 10 -0.334505 1 Kr py 15 0.184643 1 Kr px + 12 -0.162276 1 Kr px + Vector 21 Occ=0.000000D+00 E= 2.808338D-01 - MO Center= 5.1D-14, 4.9D-15, 2.9D-15, r^2= 3.6D+00 + MO Center= -7.1D-14, 1.0D-14, 2.1D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.255381 1 Kr px 12 -1.103311 1 Kr px - 9 -0.364876 1 Kr px 16 0.164875 1 Kr py - + 15 1.254685 1 Kr px 12 -1.102699 1 Kr px + 9 -0.364674 1 Kr px 16 -0.184204 1 Kr py + 13 0.161890 1 Kr py + Vector 22 Occ=0.000000D+00 E= 2.915674D-01 - MO Center= -9.2D-14, 3.2D-13, -3.8D-14, r^2= 2.7D+00 + MO Center= 7.3D-14, 7.8D-15, -1.3D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.518454 1 Kr s 4 1.904899 1 Kr s 24 -0.693918 1 Kr dxx 27 -0.693918 1 Kr dyy 29 -0.693918 1 Kr dzz 3 -0.304398 1 Kr s 2 0.194244 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.960527D-01 - MO Center= 1.0D-16, 5.1D-17, -8.0D-16, r^2= 1.2D+00 + MO Center= 2.0D-16, -1.4D-16, 8.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.930676 1 Kr dxx 29 -0.824699 1 Kr dzz - 18 -0.209260 1 Kr dxx 23 0.185432 1 Kr dzz - + 26 1.356564 1 Kr dxz 28 -1.120681 1 Kr dyz + 20 -0.305021 1 Kr dxz 22 0.251983 1 Kr dyz + Vector 24 Occ=0.000000D+00 E= 4.960527D-01 - MO Center= -2.3D-16, 2.5D-15, 1.5D-16, r^2= 1.2D+00 + MO Center= -6.0D-17, -7.8D-17, -2.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.011405 1 Kr dyy 29 -0.596766 1 Kr dzz - 24 -0.414640 1 Kr dxx 21 -0.227412 1 Kr dyy - + 28 1.360923 1 Kr dyz 26 1.106149 1 Kr dxz + 22 -0.306001 1 Kr dyz 20 -0.248715 1 Kr dxz + 25 -0.192336 1 Kr dxy + Vector 25 Occ=0.000000D+00 E= 4.960527D-01 - MO Center= 3.8D-16, 4.1D-15, -1.8D-15, r^2= 1.2D+00 + MO Center= -1.3D-15, -3.7D-16, 9.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.593713 1 Kr dyz 25 -0.744678 1 Kr dxy - 22 -0.358343 1 Kr dyz 19 0.167439 1 Kr dxy - + 24 1.007166 1 Kr dxx 29 -0.635916 1 Kr dzz + 27 -0.371251 1 Kr dyy 18 -0.226459 1 Kr dxx + Vector 26 Occ=0.000000D+00 E= 4.960527D-01 - MO Center= -6.2D-16, 1.3D-16, -9.9D-16, r^2= 1.2D+00 + MO Center= 1.6D-15, 7.7D-16, 4.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.744527 1 Kr dxz 20 -0.392253 1 Kr dxz - 25 -0.246522 1 Kr dxy - + 25 1.658961 1 Kr dxy 19 -0.373014 1 Kr dxy + 27 0.297798 1 Kr dyy 29 -0.254359 1 Kr dzz + 26 0.218636 1 Kr dxz + Vector 27 Occ=0.000000D+00 E= 4.960527D-01 - MO Center= -4.1D-15, 1.7D-14, -1.6D-15, r^2= 1.2D+00 + MO Center= 1.6D-16, -7.2D-15, -6.7D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.579529 1 Kr dxy 28 0.757571 1 Kr dyz - 19 -0.355154 1 Kr dxy 26 0.210461 1 Kr dxz - 22 -0.170338 1 Kr dyz - + 27 0.901056 1 Kr dyy 29 -0.753819 1 Kr dzz + 25 -0.554777 1 Kr dxy 21 -0.202600 1 Kr dyy + 23 0.169495 1 Kr dzz + Vector 28 Occ=0.000000D+00 E= 1.755332D+00 - MO Center= 3.1D-17, -1.6D-16, -1.2D-16, r^2= 1.7D+00 + MO Center= 2.5D-16, 6.9D-17, -4.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.054454 1 Kr s 24 -1.977069 1 Kr dxx 27 -1.977069 1 Kr dyy 29 -1.977069 1 Kr dzz 3 -0.945185 1 Kr s 4 -0.502872 1 Kr s 2 -0.159909 1 Kr s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.91E-4 2.95E-4 2.98E-4 4.96E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft: xc 6 6 6 0.29 0.30 0.30 0.30 0.30 0.30 5.00E-2 0.0 0.0 0.0 +dft:xcrho 48 60 78 5.20E-2 5.45E-2 5.70E-2 4.98E-2 5.24E-2 5.66E-2 7.25E-4 0.0 0.0 0.0 +dft:tabcd 48 60 78 7.00E-2 7.17E-2 7.50E-2 6.90E-2 7.13E-2 7.34E-2 9.41E-4 0.0 0.0 0.0 +dft:ebf 48 60 78 3.90E-2 4.20E-2 4.80E-2 3.99E-2 4.29E-2 4.61E-2 5.91E-4 0.0 0.0 0.0 +dft:excf 48 60 78 4.00E-3 6.25E-3 8.00E-3 6.85E-3 7.35E-3 7.93E-3 1.02E-4 0.0 0.0 0.0 +dft:diag 7 7 7 9.99E-4 1.00E-3 1.00E-3 9.65E-4 9.67E-4 9.70E-4 1.39E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.68E-5 4.89E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 0.0 0.0 0.0 7.52E-4 7.53E-4 7.54E-4 1.26E-4 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.00E-3 2.00E-3 2.55E-3 2.55E-3 2.55E-3 4.25E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.29 0.30 0.30 0.30 0.30 0.30 5.01E-2 0.0 0.0 0.0 +dft:dgemm 49 49 49 1.00E-3 1.00E-3 1.00E-3 1.89E-3 1.95E-3 1.97E-3 4.02E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 3.85E-3 3.86E-3 3.87E-3 3.87E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.43 0.43 0.44 0.44 0.44 0.44 0.44 0.0 0.0 0.0 +dft:total 1 1 1 0.45 0.45 0.46 0.46 0.46 0.46 0.46 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.36D+02 + with a timing overhead of 1.01D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 2.9s wall: 2.9s - - + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F T T F 0.000000 1.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3530,12 +4899,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PWB6K GGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -3547,7 +4915,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3562,7 +4930,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3571,17 +4939,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PWB6K Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -3590,230 +4953,335 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 4.2 + Time prior to 1st pass: 4.2 - Time after variat. SCF: 22.2 - Time prior to 1st pass: 22.2 - - #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% + #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.47 12467906 + Heap Space remaining (MW): 12.89 12885716 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2752.5953168697 -2.75D+03 1.02D-02 5.43D-01 23.1 - d= 0,ls=0.0,diis 2 -2752.6012743927 -5.96D-03 3.29D-03 3.75D-03 23.4 - d= 0,ls=0.0,diis 3 -2752.6013758236 -1.01D-04 1.86D-03 1.24D-03 23.6 - d= 0,ls=0.0,diis 4 -2752.6015364954 -1.61D-04 3.08D-04 3.46D-05 23.9 - d= 0,ls=0.0,diis 5 -2752.6015425159 -6.02D-06 1.82D-06 1.06D-09 24.2 - d= 0,ls=0.0,diis 6 -2752.6015425161 -2.06D-10 6.34D-09 1.27D-14 24.5 + d= 0,ls=0.0,diis 1 -2752.5953168681 -2.75D+03 1.02D-02 5.43D-01 4.4 + d= 0,ls=0.0,diis 2 -2752.6012743941 -5.96D-03 3.29D-03 3.75D-03 4.4 + d= 0,ls=0.0,diis 3 -2752.6013758218 -1.01D-04 1.86D-03 1.24D-03 4.4 + d= 0,ls=0.0,diis 4 -2752.6015364941 -1.61D-04 3.08D-04 3.46D-05 4.5 + d= 0,ls=0.0,diis 5 -2752.6015425146 -6.02D-06 1.82D-06 1.06D-09 4.5 + d= 0,ls=0.0,diis 6 -2752.6015425148 -2.06D-10 6.30D-09 1.25D-14 4.5 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2752.601542516100 - One electron energy = -3826.749644186405 - Coulomb energy = 1168.843554968175 - Exchange-Corr. energy = -94.695453297869 + Total DFT energy = -2752.601542514798 + One electron energy = -3826.749644173906 + Coulomb energy = 1168.843554956440 + Exchange-Corr. energy = -94.695453297332 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999985760 - Total iterative time = 2.3s - + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.106746D+00 - MO Center= 8.3D-17, -9.7D-17, -1.3D-16, r^2= 9.8D-02 + MO Center= -5.6D-17, -5.6D-17, 3.0D-17, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.923253 1 Kr py 11 0.576937 1 Kr pz - 7 -0.380526 1 Kr py 8 -0.237789 1 Kr pz - + 10 1.005306 1 Kr py 11 -0.421094 1 Kr pz + 7 -0.414345 1 Kr py 8 0.173557 1 Kr pz + Vector 9 Occ=2.000000D+00 E=-7.106746D+00 - MO Center= 8.4D-17, -2.2D-17, 8.8D-17, r^2= 9.8D-02 + MO Center= -5.3D-17, 1.6D-17, 1.5D-16, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.071986 1 Kr px 6 -0.441827 1 Kr px - 11 -0.188465 1 Kr pz - + 11 1.005306 1 Kr pz 10 0.421094 1 Kr py + 8 -0.414345 1 Kr pz 7 -0.173557 1 Kr py + Vector 10 Occ=2.000000D+00 E=-3.059769D+00 - MO Center= 3.2D-17, -7.5D-17, 1.0D-16, r^2= 1.1D-01 + MO Center= -3.3D-15, -1.3D-18, 4.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.583364 1 Kr dyz 20 -0.673568 1 Kr dxz - + 18 0.993472 1 Kr dxx 21 -0.495508 1 Kr dyy + 23 -0.497964 1 Kr dzz + Vector 11 Occ=2.000000D+00 E=-3.059769D+00 - MO Center= -9.8D-17, -4.2D-17, 1.5D-16, r^2= 1.1D-01 + MO Center= -2.6D-15, 6.0D-18, -4.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.582931 1 Kr dxz 22 0.673301 1 Kr dyz - + 20 1.706696 1 Kr dxz 19 -0.219451 1 Kr dxy + Vector 12 Occ=2.000000D+00 E=-3.059769D+00 - MO Center= -4.2D-17, -3.1D-17, -2.0D-18, r^2= 1.1D-01 + MO Center= -2.8D-15, -7.5D-18, -1.0D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.719935 1 Kr dxy - + 19 1.706700 1 Kr dxy 20 0.219454 1 Kr dxz + Vector 13 Occ=2.000000D+00 E=-3.059769D+00 - MO Center= -1.2D-16, -3.9D-17, -4.7D-17, r^2= 1.1D-01 + MO Center= -6.2D-20, -1.0D-16, 1.3D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.988467 1 Kr dxx 21 -0.576679 1 Kr dyy - 23 -0.411787 1 Kr dzz - + 22 1.708220 1 Kr dyz + Vector 14 Occ=2.000000D+00 E=-3.059769D+00 - MO Center= -3.0D-18, 3.6D-17, 8.0D-17, r^2= 1.1D-01 + MO Center= -1.4D-19, 2.3D-17, -8.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.903480 1 Kr dzz 21 -0.808915 1 Kr dyy - + 21 0.854793 1 Kr dyy 23 -0.853425 1 Kr dzz + 22 -0.207291 1 Kr dyz + Vector 15 Occ=2.000000D+00 E=-7.819202D-01 - MO Center= 2.8D-15, 6.6D-15, -5.6D-15, r^2= 8.2D-01 + MO Center= -9.3D-13, 8.1D-16, 2.0D-16, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.679291 1 Kr s 3 0.484867 1 Kr s 5 -0.461350 1 Kr s 2 0.175310 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-3.074549D-01 - MO Center= -1.5D-17, 1.8D-15, -4.7D-15, r^2= 1.3D+00 + MO Center= 2.0D-13, 1.5D-16, 9.4D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.710537 1 Kr px 14 -0.492603 1 Kr pz - 9 0.333580 1 Kr px 11 -0.231265 1 Kr pz - 15 0.231161 1 Kr px 17 -0.160260 1 Kr pz - + 12 0.870600 1 Kr px 9 0.408726 1 Kr px + 15 0.283235 1 Kr px + Vector 17 Occ=2.000000D+00 E=-3.074549D-01 - MO Center= 8.1D-16, 2.5D-16, -2.7D-15, r^2= 1.3D+00 + MO Center= -4.0D-13, 5.1D-16, -1.2D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.718104 1 Kr py 14 0.350142 1 Kr pz - 12 0.345936 1 Kr px 10 0.337133 1 Kr py - 16 0.233623 1 Kr py 11 0.164383 1 Kr pz - 9 0.162408 1 Kr px - + 14 0.764317 1 Kr pz 13 0.416850 1 Kr py + 11 0.358829 1 Kr pz 17 0.248658 1 Kr pz + 10 0.195701 1 Kr py + Vector 18 Occ=2.000000D+00 E=-3.074549D-01 - MO Center= 3.6D-15, -3.9D-16, 2.0D-15, r^2= 1.3D+00 + MO Center= -4.0D-13, -9.3D-16, 4.5D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.626648 1 Kr pz 13 -0.481504 1 Kr py - 12 0.365254 1 Kr px 11 0.294196 1 Kr pz - 10 -0.226055 1 Kr py 17 0.203869 1 Kr pz - 9 0.171478 1 Kr px 16 -0.156649 1 Kr py - + 13 0.764317 1 Kr py 14 -0.416850 1 Kr pz + 10 0.358829 1 Kr py 16 0.248658 1 Kr py + 11 -0.195701 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 2.768778D-01 - MO Center= -3.3D-16, -2.9D-14, -2.0D-13, r^2= 3.6D+00 + MO Center= -4.7D-11, 7.4D-16, -7.5D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.256279 1 Kr pz 14 -1.104932 1 Kr pz - 11 -0.365511 1 Kr pz 16 0.175801 1 Kr py - 13 -0.154622 1 Kr py - + 15 1.268530 1 Kr px 12 -1.115707 1 Kr px + 9 -0.369075 1 Kr px + Vector 20 Occ=0.000000D+00 E= 2.768778D-01 - MO Center= 8.6D-14, -1.9D-15, 1.1D-15, r^2= 3.6D+00 + MO Center= 7.5D-16, 3.0D-14, 4.6D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.268180 1 Kr px 12 -1.115400 1 Kr px - 9 -0.368974 1 Kr px - + 17 1.067430 1 Kr pz 14 -0.938835 1 Kr pz + 16 0.685391 1 Kr py 13 -0.602820 1 Kr py + 11 -0.310566 1 Kr pz 10 -0.199413 1 Kr py + Vector 21 Occ=0.000000D+00 E= 2.768778D-01 - MO Center= 5.9D-15, 2.8D-13, -4.0D-14, r^2= 3.6D+00 + MO Center= 7.0D-16, 4.8D-14, -3.1D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.255969 1 Kr py 13 -1.104660 1 Kr py - 10 -0.365421 1 Kr py 17 -0.175638 1 Kr pz - 14 0.154479 1 Kr pz - + 16 1.067430 1 Kr py 13 -0.938835 1 Kr py + 17 -0.685391 1 Kr pz 14 0.602820 1 Kr pz + 10 -0.310566 1 Kr py 11 0.199413 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 2.904941D-01 - MO Center= -9.4D-14, -2.5D-13, 2.4D-13, r^2= 2.8D+00 + MO Center= 4.7D-11, -7.7D-14, -7.9D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.521380 1 Kr s 4 1.904205 1 Kr s 24 -0.695287 1 Kr dxx 27 -0.695287 1 Kr dyy 29 -0.695287 1 Kr dzz 3 -0.304682 1 Kr s 2 0.194015 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.958835D-01 - MO Center= -8.0D-16, -1.2D-16, 3.9D-15, r^2= 1.2D+00 + MO Center= 5.4D-13, 6.5D-16, 3.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.612605 1 Kr dxz 28 -0.675262 1 Kr dyz - 20 -0.362575 1 Kr dxz 25 -0.240464 1 Kr dxy - 22 0.151825 1 Kr dyz - + 24 1.019079 1 Kr dxx 27 -0.510848 1 Kr dyy + 29 -0.508231 1 Kr dzz 18 -0.229128 1 Kr dxx + Vector 24 Occ=0.000000D+00 E= 4.958835D-01 - MO Center= -2.1D-15, -4.2D-15, 2.5D-15, r^2= 1.2D+00 + MO Center= 4.0D-13, -5.3D-16, -8.1D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.547548 1 Kr dyz 25 -0.625606 1 Kr dxy - 26 0.557625 1 Kr dxz 22 -0.347948 1 Kr dyz - + 25 1.701025 1 Kr dxy 26 0.471265 1 Kr dxz + 19 -0.382455 1 Kr dxy + Vector 25 Occ=0.000000D+00 E= 4.958835D-01 - MO Center= -1.8D-15, 8.8D-16, 2.1D-16, r^2= 1.2D+00 + MO Center= 4.0D-13, 1.6D-16, -1.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.625190 1 Kr dxy 28 0.477035 1 Kr dyz - 26 0.446669 1 Kr dxz 19 -0.365405 1 Kr dxy - + 26 1.701022 1 Kr dxz 25 -0.471268 1 Kr dxy + 20 -0.382455 1 Kr dxz + Vector 26 Occ=0.000000D+00 E= 4.958835D-01 - MO Center= -9.2D-17, -1.7D-15, 5.3D-16, r^2= 1.2D+00 + MO Center= 8.7D-20, -3.2D-16, -1.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.953260 1 Kr dxx 27 -0.761009 1 Kr dyy - 18 -0.214329 1 Kr dxx 28 0.192178 1 Kr dyz - 29 -0.192251 1 Kr dzz 21 0.171104 1 Kr dyy - 25 0.157210 1 Kr dxy - + 28 1.695756 1 Kr dyz 22 -0.381271 1 Kr dyz + 27 -0.244824 1 Kr dyy 29 0.245070 1 Kr dzz + Vector 27 Occ=0.000000D+00 E= 4.958835D-01 - MO Center= 2.7D-16, -1.1D-15, 3.5D-15, r^2= 1.2D+00 + MO Center= 4.3D-18, -8.5D-16, 1.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.999785 1 Kr dzz 27 -0.670153 1 Kr dyy - 24 -0.329632 1 Kr dxx 23 -0.224790 1 Kr dzz - 21 0.150676 1 Kr dyy - + 27 0.847124 1 Kr dyy 29 -0.848628 1 Kr dzz + 28 0.489892 1 Kr dyz 21 -0.190466 1 Kr dyy + 23 0.190804 1 Kr dzz + Vector 28 Occ=0.000000D+00 E= 1.753346D+00 - MO Center= 2.0D-16, -9.6D-17, 1.2D-16, r^2= 1.7D+00 + MO Center= 6.7D-14, 4.2D-17, -8.8D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.052029 1 Kr s 24 -1.976639 1 Kr dxx 27 -1.976639 1 Kr dyy 29 -1.976639 1 Kr dzz 3 -0.944594 1 Kr s 4 -0.503991 1 Kr s 2 -0.160029 1 Kr s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.94E-4 2.97E-4 2.98E-4 4.97E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft: xc 6 6 6 0.30 0.30 0.30 0.30 0.30 0.30 5.06E-2 0.0 0.0 0.0 +dft:xcrho 42 60 84 5.10E-2 5.50E-2 5.90E-2 5.03E-2 5.26E-2 5.51E-2 6.56E-4 0.0 0.0 0.0 +dft:tabcd 42 60 84 6.60E-2 7.10E-2 7.40E-2 7.02E-2 7.18E-2 7.61E-2 9.06E-4 0.0 0.0 0.0 +dft:ebf 42 60 84 3.90E-2 4.12E-2 4.40E-2 4.07E-2 4.27E-2 4.55E-2 5.41E-4 0.0 0.0 0.0 +dft:excf 42 60 84 4.00E-3 7.50E-3 1.10E-2 6.76E-3 7.31E-3 7.73E-3 9.20E-5 0.0 0.0 0.0 +dft:diag 7 7 7 0.0 0.0 0.0 9.99E-4 1.00E-3 1.00E-3 1.43E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.79E-5 5.06E-5 5.32E-5 8.86E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 0.0 0.0 0.0 7.51E-4 7.52E-4 7.53E-4 1.25E-4 0.0 0.0 0.0 +dft:diis 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.53E-3 2.54E-3 2.54E-3 4.23E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.30 0.30 0.30 0.30 0.30 0.30 5.07E-2 0.0 0.0 0.0 +dft:dgemm 49 49 49 0.0 0.0 0.0 1.89E-3 1.94E-3 1.96E-3 4.00E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.50E-3 3.00E-3 3.57E-3 3.59E-3 3.59E-3 3.59E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.43 0.44 0.44 0.44 0.44 0.44 0.44 0.0 0.0 0.0 +dft:total 1 1 1 0.45 0.46 0.46 0.46 0.46 0.46 0.46 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.36D+02 + with a timing overhead of 2.02D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 2.9s wall: 2.9s - - + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F T F F 0.000000 1.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3832,19 +5300,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + LC-BNL 2007 Exchange Functional 1.000 local + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.50 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -3856,7 +5324,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3871,7 +5339,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3880,25 +5348,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 BNL Exchange (R Baer, D Neuhauser, E Livshits, Phys.Chem.Chem.Phys. 9, 2932 (2007) doi:10.1039/B617919C) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.50 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -3907,215 +5362,329 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 4.6 + Time prior to 1st pass: 4.6 - Time after variat. SCF: 24.7 - Time prior to 1st pass: 24.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12799390 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2746.7703448568 -2.75D+03 1.14D-02 3.05D+00 25.3 - d= 0,ls=0.0,diis 2 -2746.7799282443 -9.58D-03 1.90D-03 2.16D-03 25.8 - d= 0,ls=0.0,diis 3 -2746.7800353777 -1.07D-04 4.16D-04 1.20D-04 26.3 - d= 0,ls=0.0,diis 4 -2746.7800465057 -1.11D-05 5.18D-05 9.44D-07 26.9 - d= 0,ls=0.0,diis 5 -2746.7800465933 -8.76D-08 3.83D-06 1.70D-09 27.4 + d= 0,ls=0.0,diis 1 -2746.7703448126 -2.75D+03 1.14D-02 3.05D+00 4.7 + d= 0,ls=0.0,diis 2 -2746.7799280497 -9.58D-03 1.90D-03 2.16D-03 4.7 + d= 0,ls=0.0,diis 3 -2746.7800354070 -1.07D-04 4.16D-04 1.20D-04 4.8 + d= 0,ls=0.0,diis 4 -2746.7800465032 -1.11D-05 5.18D-05 9.44D-07 4.9 + d= 0,ls=0.0,diis 5 -2746.7800465932 -9.00D-08 3.83D-06 1.71D-09 4.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2746.780046593282 - One electron energy = -3826.518191270271 - Coulomb energy = 1168.586243140848 - Exchange-Corr. energy = -88.848098463860 + Total DFT energy = -2746.780046593204 + One electron energy = -3826.518010853824 + Coulomb energy = 1168.586053655993 + Exchange-Corr. energy = -88.848089395373 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 35.999999987022 - - Total iterative time = 2.7s + Numeric. integr. density = 35.999999987017 + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.345568D+00 - MO Center= 8.6D-17, 3.0D-17, 5.7D-17, r^2= 9.8D-02 + + Vector 8 Occ=2.000000D+00 E=-7.345544D+00 + MO Center= -1.3D-15, 3.2D-15, -3.1D-15, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.748881 1 Kr px 10 -0.678151 1 Kr py - 11 -0.405167 1 Kr pz 6 -0.309365 1 Kr px - 7 0.280146 1 Kr py 8 0.167376 1 Kr pz - - Vector 9 Occ=2.000000D+00 E=-7.345568D+00 - MO Center= -1.0D-16, 1.3D-16, 2.1D-16, r^2= 9.8D-02 + 10 0.770846 1 Kr py 11 -0.698641 1 Kr pz + 9 -0.320263 1 Kr px 7 -0.318439 1 Kr py + 8 0.288611 1 Kr pz + + Vector 9 Occ=2.000000D+00 E=-7.345544D+00 + MO Center= -1.9D-15, 9.1D-17, 8.3D-16, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.838514 1 Kr py 9 0.677362 1 Kr px - 7 -0.346393 1 Kr py 6 -0.279820 1 Kr px - 11 -0.151484 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.304190D+00 - MO Center= -4.4D-18, -2.4D-17, -7.3D-17, r^2= 1.1D-01 + 9 0.889385 1 Kr px 11 -0.602295 1 Kr pz + 6 -0.367408 1 Kr px 8 0.248810 1 Kr pz + 10 -0.176366 1 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.304170D+00 + MO Center= 3.5D-16, -1.6D-18, 3.4D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.991631 1 Kr dzz 21 -0.541139 1 Kr dyy - 18 -0.450492 1 Kr dxx - - Vector 11 Occ=2.000000D+00 E=-3.304190D+00 - MO Center= -7.8D-17, -9.1D-17, 8.3D-18, r^2= 1.1D-01 + 18 0.926517 1 Kr dxx 23 -0.772658 1 Kr dzz + 21 -0.153858 1 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.304170D+00 + MO Center= 2.5D-17, 3.6D-16, 9.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.884945 1 Kr dxx 21 -0.832610 1 Kr dyy - - Vector 12 Occ=2.000000D+00 E=-3.304190D+00 - MO Center= -5.2D-17, 1.3D-17, -4.3D-17, r^2= 1.1D-01 + 21 0.981019 1 Kr dyy 23 -0.623755 1 Kr dzz + 18 -0.357264 1 Kr dxx + + Vector 12 Occ=2.000000D+00 E=-3.304170D+00 + MO Center= -1.4D-17, 2.0D-16, 3.2D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.328045 1 Kr dxy 22 1.081267 1 Kr dyz - 20 -0.159288 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.304190D+00 - MO Center= 4.6D-18, 6.9D-17, 1.8D-18, r^2= 1.1D-01 + 22 1.648612 1 Kr dyz 20 -0.446263 1 Kr dxz + 19 0.202829 1 Kr dxy + + Vector 13 Occ=2.000000D+00 E=-3.304170D+00 + MO Center= 3.2D-16, 8.6D-17, 8.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.337423 1 Kr dyz 19 -1.070488 1 Kr dxy - 20 0.153526 1 Kr dxz - - Vector 14 Occ=2.000000D+00 E=-3.304190D+00 - MO Center= 6.8D-17, 6.1D-19, 1.3D-17, r^2= 1.1D-01 + 20 1.544339 1 Kr dxz 19 -0.577906 1 Kr dxy + 22 0.489137 1 Kr dyz + + Vector 14 Occ=2.000000D+00 E=-3.304170D+00 + MO Center= 1.6D-16, 4.3D-16, 1.6D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.705659 1 Kr dxz 19 0.220377 1 Kr dxy - + 19 1.607202 1 Kr dxy 20 0.611620 1 Kr dxz + Vector 15 Occ=2.000000D+00 E=-1.037592D+00 - MO Center= 7.9D-17, -1.8D-16, 3.2D-16, r^2= 8.5D-01 + MO Center= 5.5D-14, 5.5D-14, 5.5D-14, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.635023 1 Kr s 5 -0.511486 1 Kr s + 4 0.635022 1 Kr s 5 -0.511486 1 Kr s 3 0.495646 1 Kr s 2 0.171283 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-4.859820D-01 - MO Center= -5.0D-16, -2.2D-16, -3.0D-16, r^2= 1.2D+00 + + Vector 16 Occ=2.000000D+00 E=-4.859819D-01 + MO Center= -3.0D-14, -1.7D-14, -9.2D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.810968 1 Kr pz 11 0.381484 1 Kr pz - 13 0.263600 1 Kr py 17 0.248668 1 Kr pz - 12 0.224652 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-4.859820D-01 - MO Center= -2.1D-16, 3.4D-16, 1.3D-16, r^2= 1.2D+00 + 14 0.821377 1 Kr pz 11 0.386381 1 Kr pz + 12 0.276081 1 Kr px 17 0.251861 1 Kr pz + 13 0.163527 1 Kr py + + Vector 17 Occ=2.000000D+00 E=-4.859819D-01 + MO Center= 1.3D-14, -3.8D-14, 5.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.784753 1 Kr py 12 -0.372435 1 Kr px - 10 0.369153 1 Kr py 16 0.240630 1 Kr py - 9 -0.175196 1 Kr px 14 -0.151908 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-4.859820D-01 - MO Center= -1.8D-17, 4.1D-17, 2.2D-16, r^2= 1.2D+00 + 13 0.843794 1 Kr py 10 0.396926 1 Kr py + 16 0.258734 1 Kr py 12 -0.240968 1 Kr px + + Vector 18 Occ=2.000000D+00 E=-4.859819D-01 + MO Center= -4.8D-14, -1.1D-14, 2.2D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.767102 1 Kr px 9 0.360849 1 Kr px - 14 -0.311251 1 Kr pz 13 0.303808 1 Kr py - 15 0.235218 1 Kr px - - Vector 19 Occ=0.000000D+00 E= 4.161825D-01 - MO Center= -7.5D-16, 1.0D-15, 3.5D-14, r^2= 3.6D+00 + 12 0.802082 1 Kr px 9 0.377305 1 Kr px + 14 -0.308858 1 Kr pz 15 0.245944 1 Kr px + 13 0.197212 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 4.161827D-01 + MO Center= -1.2D-13, -1.3D-13, 6.3D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.270757 1 Kr pz 14 -1.106350 1 Kr pz - 11 -0.366233 1 Kr pz - - Vector 20 Occ=0.000000D+00 E= 4.161825D-01 - MO Center= 2.8D-14, -5.2D-16, 6.9D-16, r^2= 3.6D+00 + 17 1.227307 1 Kr pz 14 -1.068522 1 Kr pz + 11 -0.353711 1 Kr pz 16 -0.244914 1 Kr py + 15 -0.223633 1 Kr px 13 0.213227 1 Kr py + 12 0.194700 1 Kr px + + Vector 20 Occ=0.000000D+00 E= 4.161827D-01 + MO Center= -2.6D-13, 4.5D-13, 4.2D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.270521 1 Kr px 12 -1.106144 1 Kr px - 9 -0.366165 1 Kr px - - Vector 21 Occ=0.000000D+00 E= 4.161825D-01 - MO Center= 9.3D-16, 2.8D-14, -6.5D-16, r^2= 3.6D+00 + 16 1.103886 1 Kr py 13 -0.961068 1 Kr py + 15 -0.621496 1 Kr px 12 0.541089 1 Kr px + 10 -0.318141 1 Kr py 9 0.179116 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 4.161827D-01 + MO Center= 1.5D-12, 7.9D-13, 4.3D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.270266 1 Kr py 13 -1.105923 1 Kr py - 10 -0.366092 1 Kr py - + 15 1.086282 1 Kr px 12 -0.945743 1 Kr px + 16 0.581147 1 Kr py 13 -0.505960 1 Kr py + 9 -0.313068 1 Kr px 17 0.313906 1 Kr pz + 14 -0.273294 1 Kr pz 10 -0.167487 1 Kr py + Vector 22 Occ=0.000000D+00 E= 4.334397D-01 - MO Center= -2.8D-14, -2.8D-14, -3.5D-14, r^2= 2.8D+00 + MO Center= -1.1D-12, -1.1D-12, -1.1D-12, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.583395 1 Kr s 4 1.906817 1 Kr s - 24 -0.730731 1 Kr dxx 27 -0.730731 1 Kr dyy - 29 -0.730731 1 Kr dzz 3 -0.302984 1 Kr s + 5 3.583396 1 Kr s 4 1.906818 1 Kr s + 24 -0.730732 1 Kr dxx 27 -0.730732 1 Kr dyy + 29 -0.730732 1 Kr dzz 3 -0.302985 1 Kr s 2 0.194311 1 Kr s - - Vector 23 Occ=0.000000D+00 E= 6.710472D-01 - MO Center= 2.1D-16, -2.0D-16, -1.8D-17, r^2= 1.2D+00 + + Vector 23 Occ=0.000000D+00 E= 6.710473D-01 + MO Center= -1.5D-17, -1.1D-16, -3.6D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.259976 1 Kr dxy 26 -1.020069 1 Kr dxz - 28 0.697931 1 Kr dyz 19 -0.285789 1 Kr dxy - 20 0.231373 1 Kr dxz 22 -0.158306 1 Kr dyz - - Vector 24 Occ=0.000000D+00 E= 6.710472D-01 - MO Center= -3.6D-17, -5.7D-16, 9.5D-17, r^2= 1.2D+00 + 28 1.748741 1 Kr dyz 22 -0.396653 1 Kr dyz + 26 0.232328 1 Kr dxz + + Vector 24 Occ=0.000000D+00 E= 6.710473D-01 + MO Center= -1.2D-16, -3.4D-16, -2.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.510620 1 Kr dyz 25 -0.908498 1 Kr dxy - 22 -0.342641 1 Kr dyz 19 0.206066 1 Kr dxy - - Vector 25 Occ=0.000000D+00 E= 6.710472D-01 - MO Center= 2.9D-16, 1.1D-16, -2.4D-16, r^2= 1.2D+00 + 25 1.395825 1 Kr dxy 26 1.064091 1 Kr dxz + 19 -0.316604 1 Kr dxy 20 -0.241359 1 Kr dxz + 28 -0.185934 1 Kr dyz + + Vector 25 Occ=0.000000D+00 E= 6.710473D-01 + MO Center= -7.4D-16, 4.8D-16, -7.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.437636 1 Kr dxz 25 0.838022 1 Kr dxy - 28 0.588310 1 Kr dyz 20 -0.326086 1 Kr dxz - 19 -0.190081 1 Kr dxy - - Vector 26 Occ=0.000000D+00 E= 6.710472D-01 - MO Center= -1.5D-16, -3.8D-17, -3.9D-16, r^2= 1.2D+00 + 26 1.388857 1 Kr dxz 25 -1.078769 1 Kr dxy + 20 -0.315024 1 Kr dxz 19 0.244689 1 Kr dxy + 28 -0.150074 1 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 6.710473D-01 + MO Center= -6.3D-17, -3.4D-16, 1.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.012539 1 Kr dzz 24 -0.605619 1 Kr dxx - 27 -0.406920 1 Kr dyy 23 -0.229665 1 Kr dzz - - Vector 27 Occ=0.000000D+00 E= 6.710472D-01 - MO Center= -2.5D-16, 3.6D-16, 5.6D-18, r^2= 1.2D+00 + 27 0.973380 1 Kr dyy 29 -0.747834 1 Kr dzz + 24 -0.225546 1 Kr dxx 21 -0.220784 1 Kr dyy + 23 0.169625 1 Kr dzz + + Vector 27 Occ=0.000000D+00 E= 6.710473D-01 + MO Center= -8.2D-16, 7.5D-17, -5.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.934244 1 Kr dyy 24 -0.819525 1 Kr dxx - 21 -0.211906 1 Kr dyy 18 0.185886 1 Kr dxx - - Vector 28 Occ=0.000000D+00 E= 1.962445D+00 - MO Center= -8.0D-17, -7.6D-17, -5.9D-17, r^2= 1.7D+00 + 24 0.993743 1 Kr dxx 29 -0.692200 1 Kr dzz + 27 -0.301543 1 Kr dyy 18 -0.225403 1 Kr dxx + 23 0.157006 1 Kr dzz + + Vector 28 Occ=0.000000D+00 E= 1.962446D+00 + MO Center= 1.1D-14, 1.1D-14, 1.1D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.992425 1 Kr s 24 -1.964301 1 Kr dxx 27 -1.964301 1 Kr dyy 29 -1.964301 1 Kr dzz 3 -0.942942 1 Kr s 4 -0.541657 1 Kr s 2 -0.166276 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.45E-4 2.47E-4 2.48E-4 4.96E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.90E-2 6.15E-2 6.30E-2 6.38E-2 6.38E-2 6.38E-2 6.38E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.29 0.29 0.30 0.30 0.30 0.30 5.95E-2 0.0 0.0 0.0 +dft:xcrho 40 50 60 1.50E-2 1.65E-2 1.70E-2 1.58E-2 1.62E-2 1.64E-2 2.74E-4 0.0 0.0 0.0 +dft:tabcd 40 50 60 7.00E-3 1.02E-2 1.40E-2 1.09E-2 1.13E-2 1.17E-2 1.95E-4 0.0 0.0 0.0 +dft:ebf 40 50 60 9.00E-3 1.27E-2 1.50E-2 1.11E-2 1.12E-2 1.15E-2 1.91E-4 0.0 0.0 0.0 +dft:excf 40 50 60 7.00E-3 9.75E-3 1.20E-2 9.90E-3 1.04E-2 1.10E-2 1.84E-4 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 7.50E-4 1.00E-3 8.38E-4 8.39E-4 8.41E-4 1.40E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.90E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 6.41E-4 6.42E-4 6.45E-4 1.29E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.13E-3 2.13E-3 2.14E-3 4.27E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.29 0.29 0.30 0.30 0.30 0.30 5.96E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.59E-3 1.64E-3 1.65E-3 4.04E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.50E-3 4.00E-3 3.79E-3 3.81E-3 3.82E-3 3.82E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.36 0.36 0.37 0.37 0.37 0.37 0.37 0.0 0.0 0.0 +dft:total 1 1 1 0.37 0.38 0.38 0.39 0.39 0.39 0.39 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.81D+02 + with a timing overhead of 1.12D-04s - Task times cpu: 2.9s wall: 2.9s - - + Task times cpu: 0.4s wall: 0.4s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F T T F 0.000000 1.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4134,19 +5703,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + Range-Separation Parameters --------------------------- Alpha : 0.19 Beta : 0.46 Gamma : 0.33 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -4158,7 +5727,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4173,7 +5742,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4182,25 +5751,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-B88 Exchange (T Yanai, DP Tew, NC Handy, Chem.Phys.Lett. 393, 51 (2004) doi:10.1016/j.cplett.2004.06.011) - - Range-Separation Parameters - --------------------------- - Alpha : 0.19 - Beta : 0.46 - Gamma : 0.33 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -4209,216 +5765,331 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 5.0 + Time prior to 1st pass: 5.0 - Time after variat. SCF: 27.6 - Time prior to 1st pass: 27.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12799390 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2751.3395224370 -2.75D+03 7.39D-03 4.87D-01 28.2 - d= 0,ls=0.0,diis 2 -2751.3433465043 -3.82D-03 1.41D-03 1.28D-03 28.8 - d= 0,ls=0.0,diis 3 -2751.3434140973 -6.76D-05 4.95D-04 1.22D-04 29.3 - d= 0,ls=0.0,diis 4 -2751.3434276476 -1.36D-05 6.03D-05 2.14D-06 29.9 - d= 0,ls=0.0,diis 5 -2751.3434279058 -2.58D-07 3.07D-06 1.80D-09 30.4 + d= 0,ls=0.0,diis 1 -2751.3395211200 -2.75D+03 7.39D-03 4.87D-01 5.1 + d= 0,ls=0.0,diis 2 -2751.3433451589 -3.82D-03 1.41D-03 1.28D-03 5.2 + d= 0,ls=0.0,diis 3 -2751.3434140814 -6.89D-05 4.96D-04 1.22D-04 5.2 + d= 0,ls=0.0,diis 4 -2751.3434276439 -1.36D-05 6.03D-05 2.14D-06 5.3 + d= 0,ls=0.0,diis 5 -2751.3434279023 -2.58D-07 3.08D-06 1.80D-09 5.4 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2751.343427905838 - One electron energy = -3826.927290404577 - Coulomb energy = 1169.031286783347 - Exchange-Corr. energy = -93.447424284609 + Total DFT energy = -2751.343427902334 + One electron energy = -3826.927289003756 + Coulomb energy = 1169.031285328680 + Exchange-Corr. energy = -93.447424227258 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999986337 - Total iterative time = 2.8s - + Total iterative time = 0.4s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.422808D+00 - MO Center= 1.6D-16, -3.0D-16, -1.3D-17, r^2= 9.7D-02 + MO Center= 1.1D-16, 1.8D-17, -1.9D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.967396 1 Kr py 7 -0.399046 1 Kr py - 9 -0.370883 1 Kr px 11 0.339983 1 Kr pz - 6 0.152988 1 Kr px - + 10 0.684051 1 Kr py 11 0.642235 1 Kr pz + 9 -0.555523 1 Kr px 7 -0.282168 1 Kr py + 8 -0.264919 1 Kr pz 6 0.229151 1 Kr px + Vector 9 Occ=2.000000D+00 E=-7.422808D+00 - MO Center= -5.0D-16, -4.9D-17, 1.6D-16, r^2= 9.7D-02 + MO Center= 3.8D-17, 2.4D-17, 2.5D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.968926 1 Kr px 10 0.448959 1 Kr py - 6 -0.399677 1 Kr px 11 -0.220489 1 Kr pz - 7 -0.185193 1 Kr py - + 11 0.826857 1 Kr pz 10 -0.705476 1 Kr py + 8 -0.341075 1 Kr pz 7 0.291006 1 Kr py + Vector 10 Occ=2.000000D+00 E=-3.285635D+00 - MO Center= 3.3D-18, -8.3D-17, -5.3D-18, r^2= 1.1D-01 + MO Center= -3.3D-17, -3.8D-18, 1.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.683999 1 Kr dyz 19 0.347413 1 Kr dxy - + 21 0.951533 1 Kr dyy 18 -0.702950 1 Kr dxx + 23 -0.248584 1 Kr dzz 22 -0.175424 1 Kr dyz + Vector 11 Occ=2.000000D+00 E=-3.285635D+00 - MO Center= 1.5D-17, 8.8D-17, -1.0D-17, r^2= 1.1D-01 + MO Center= -1.3D-17, -4.2D-17, 4.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.678391 1 Kr dxy 22 -0.352695 1 Kr dyz - + 23 0.945193 1 Kr dzz 18 -0.667233 1 Kr dxx + 22 -0.302492 1 Kr dyz 21 -0.277959 1 Kr dyy + 19 -0.162891 1 Kr dxy + Vector 12 Occ=2.000000D+00 E=-3.285635D+00 - MO Center= 8.7D-17, -3.1D-18, -5.8D-17, r^2= 1.1D-01 + MO Center= -1.8D-18, 5.4D-17, 1.0D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.713536 1 Kr dxz 19 0.154285 1 Kr dxy - + 22 1.653295 1 Kr dyz 19 0.303957 1 Kr dxy + 18 -0.199542 1 Kr dxx 23 0.158532 1 Kr dzz + Vector 13 Occ=2.000000D+00 E=-3.285635D+00 - MO Center= 1.6D-16, -4.9D-18, -3.1D-17, r^2= 1.1D-01 + MO Center= -2.8D-17, -1.0D-17, 2.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.932518 1 Kr dxx 23 -0.763430 1 Kr dzz - 21 -0.169088 1 Kr dyy - + 20 1.568907 1 Kr dxz 19 -0.679343 1 Kr dxy + Vector 14 Occ=2.000000D+00 E=-3.285635D+00 - MO Center= 2.1D-17, 5.3D-17, -1.1D-16, r^2= 1.1D-01 + MO Center= -8.0D-17, 6.2D-17, 2.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.978997 1 Kr dyy 23 -0.635777 1 Kr dzz - 18 -0.343220 1 Kr dxx - + 19 1.543257 1 Kr dxy 20 0.690191 1 Kr dxz + 22 -0.308523 1 Kr dyz + Vector 15 Occ=2.000000D+00 E=-9.360201D-01 - MO Center= -4.6D-16, -5.0D-16, 4.5D-16, r^2= 8.4D-01 + MO Center= 3.8D-16, -1.4D-16, 1.3D-16, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.655876 1 Kr s 3 0.484980 1 Kr s 5 -0.481300 1 Kr s 2 0.171543 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-4.135453D-01 - MO Center= -1.1D-16, 8.0D-16, 8.6D-16, r^2= 1.3D+00 + MO Center= -1.0D-15, 1.2D-15, -2.2D-18, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.873239 1 Kr pz 11 0.408535 1 Kr pz - 17 0.276668 1 Kr pz - + 12 0.764883 1 Kr px 13 -0.426254 1 Kr py + 9 0.357842 1 Kr px 15 0.242338 1 Kr px + 10 -0.199418 1 Kr py + Vector 17 Occ=2.000000D+00 E=-4.135453D-01 - MO Center= 1.4D-15, 9.1D-16, 2.8D-16, r^2= 1.3D+00 + MO Center= 9.7D-16, 1.1D-15, 6.1D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.756020 1 Kr px 13 -0.437071 1 Kr py - 9 0.353696 1 Kr px 15 0.239530 1 Kr px - 10 -0.204479 1 Kr py - + 13 0.590391 1 Kr py 14 0.560701 1 Kr pz + 12 0.322296 1 Kr px 10 0.276208 1 Kr py + 11 0.262318 1 Kr pz 16 0.187053 1 Kr py + 17 0.177647 1 Kr pz 9 0.150782 1 Kr px + Vector 18 Occ=2.000000D+00 E=-4.135453D-01 - MO Center= 3.0D-17, 2.4D-16, 4.8D-16, r^2= 1.3D+00 + MO Center= 6.6D-16, 1.5D-16, -1.8D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.758353 1 Kr py 12 0.437803 1 Kr px - 10 0.354787 1 Kr py 16 0.240269 1 Kr py - 9 0.204821 1 Kr px - + 14 0.672571 1 Kr pz 13 -0.486382 1 Kr py + 11 0.314655 1 Kr pz 12 -0.279109 1 Kr px + 10 -0.227549 1 Kr py 17 0.213091 1 Kr pz + 16 -0.154100 1 Kr py + Vector 19 Occ=0.000000D+00 E= 3.687310D-01 - MO Center= -9.7D-16, 9.2D-16, -2.0D-14, r^2= 3.6D+00 + MO Center= -1.2D-16, 1.6D-14, -6.7D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.268899 1 Kr pz 14 -1.110925 1 Kr pz - 11 -0.366322 1 Kr pz - + 16 1.174505 1 Kr py 13 -1.028282 1 Kr py + 17 -0.482259 1 Kr pz 14 0.422219 1 Kr pz + 10 -0.339071 1 Kr py + Vector 20 Occ=0.000000D+00 E= 3.687310D-01 - MO Center= 5.3D-15, 9.7D-16, -1.7D-16, r^2= 3.6D+00 + MO Center= 9.5D-15, -2.9D-14, -6.9D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.260223 1 Kr px 12 -1.103329 1 Kr px - 9 -0.363818 1 Kr px 16 0.151192 1 Kr py - + 17 1.164297 1 Kr pz 14 -1.019345 1 Kr pz + 16 0.480725 1 Kr py 13 -0.420876 1 Kr py + 11 -0.336124 1 Kr pz 15 -0.160406 1 Kr px + Vector 21 Occ=0.000000D+00 E= 3.687310D-01 - MO Center= -2.7D-15, 2.0D-14, 1.8D-16, r^2= 3.6D+00 + MO Center= 2.7D-15, -1.6D-16, 3.8D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.260515 1 Kr py 13 -1.103584 1 Kr py - 10 -0.363902 1 Kr py 15 -0.150331 1 Kr px - + 15 1.259486 1 Kr px 12 -1.102684 1 Kr px + 9 -0.363605 1 Kr px 17 0.155733 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 3.785010D-01 - MO Center= -2.3D-15, -2.1D-14, 2.0D-14, r^2= 2.8D+00 + MO Center= -1.3D-14, 1.2D-14, 7.5D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.561219 1 Kr s 4 1.905087 1 Kr s 24 -0.717296 1 Kr dxx 27 -0.717296 1 Kr dyy 29 -0.717296 1 Kr dzz 3 -0.308151 1 Kr s 2 0.193340 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.024764D-01 - MO Center= 1.8D-16, 1.4D-16, 6.8D-17, r^2= 1.2D+00 + MO Center= -1.3D-16, 8.6D-17, -1.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.830160 1 Kr dzz 28 0.664418 1 Kr dyz - 25 -0.655423 1 Kr dxy 24 -0.621590 1 Kr dxx - 27 -0.208570 1 Kr dyy 23 -0.185843 1 Kr dzz - + 24 1.005587 1 Kr dxx 29 -0.506099 1 Kr dzz + 27 -0.499488 1 Kr dyy 26 -0.267042 1 Kr dxz + 18 -0.225115 1 Kr dxx + Vector 24 Occ=0.000000D+00 E= 6.024764D-01 - MO Center= -7.6D-16, -7.1D-16, -4.0D-16, r^2= 1.2D+00 + MO Center= 1.5D-16, 1.1D-16, -2.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.347775 1 Kr dxy 28 1.024088 1 Kr dyz - 19 -0.301719 1 Kr dxy 27 0.240395 1 Kr dyy - 24 -0.237741 1 Kr dxx 22 -0.229257 1 Kr dyz - + 29 -0.800894 1 Kr dzz 26 0.793057 1 Kr dxz + 27 0.721296 1 Kr dyy 28 -0.366299 1 Kr dyz + 23 0.179292 1 Kr dzz 20 -0.177537 1 Kr dxz + 21 -0.161472 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 6.024764D-01 - MO Center= 5.3D-16, -7.8D-17, -3.7D-16, r^2= 1.2D+00 + MO Center= -1.7D-16, -3.8D-16, 3.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.745365 1 Kr dxz 20 -0.390725 1 Kr dxz - 28 -0.222805 1 Kr dyz - + 28 1.518314 1 Kr dyz 25 -0.854439 1 Kr dxy + 22 -0.339897 1 Kr dyz 26 0.195122 1 Kr dxz + 19 0.191279 1 Kr dxy + Vector 26 Occ=0.000000D+00 E= 6.024764D-01 - MO Center= 1.3D-16, -4.2D-16, 7.6D-17, r^2= 1.2D+00 + MO Center= -8.5D-16, -1.8D-15, -6.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.251821 1 Kr dyz 25 -0.787988 1 Kr dxy - 24 0.488417 1 Kr dxx 29 -0.460888 1 Kr dzz - 22 -0.280238 1 Kr dyz 19 0.176402 1 Kr dxy - 26 0.156010 1 Kr dxz - + 25 1.531935 1 Kr dxy 28 0.800571 1 Kr dyz + 19 -0.342946 1 Kr dxy 26 0.322900 1 Kr dxz + 22 -0.179220 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 6.024764D-01 - MO Center= -4.2D-16, -2.1D-15, -1.8D-15, r^2= 1.2D+00 + MO Center= 1.2D-16, -2.4D-16, 3.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.964493 1 Kr dyy 24 -0.595561 1 Kr dxx - 25 -0.498209 1 Kr dxy 29 -0.368931 1 Kr dzz - 21 -0.215916 1 Kr dyy - + 26 1.507708 1 Kr dxz 27 -0.499438 1 Kr dyy + 29 0.358556 1 Kr dzz 20 -0.337522 1 Kr dxz + 28 -0.156875 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 1.892801D+00 - MO Center= 6.1D-17, 8.5D-18, 1.2D-17, r^2= 1.7D+00 + MO Center= 7.1D-17, -7.3D-17, 3.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.015598 1 Kr s 24 -1.969248 1 Kr dxx 27 -1.969248 1 Kr dyy 29 -1.969248 1 Kr dzz 3 -0.939229 1 Kr s 4 -0.528777 1 Kr s 2 -0.162768 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.43E-4 2.46E-4 2.48E-4 4.96E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.90E-2 6.22E-2 6.40E-2 6.43E-2 6.43E-2 6.43E-2 6.43E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.40 0.41 0.41 0.41 0.41 0.41 8.13E-2 0.0 0.0 0.0 +dft:xcrho 45 50 55 3.80E-2 4.40E-2 4.80E-2 4.23E-2 4.36E-2 4.43E-2 8.05E-4 0.0 0.0 0.0 +dft:tabcd 45 50 55 5.50E-2 5.90E-2 6.30E-2 5.85E-2 5.98E-2 6.21E-2 1.13E-3 0.0 0.0 0.0 +dft:ebf 45 50 55 3.40E-2 3.50E-2 3.60E-2 3.44E-2 3.52E-2 3.67E-2 6.68E-4 0.0 0.0 0.0 +dft:excf 45 50 55 6.00E-3 8.75E-3 1.10E-2 8.96E-3 9.37E-3 9.87E-3 1.79E-4 0.0 0.0 0.0 +dft:diag 6 6 6 1.00E-3 1.75E-3 2.00E-3 8.36E-4 8.38E-4 8.38E-4 1.40E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.90E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 6.29E-4 6.30E-4 6.31E-4 1.26E-4 0.0 0.0 0.0 +dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.11E-3 2.11E-3 2.12E-3 4.23E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.40 0.41 0.41 0.41 0.41 0.41 8.14E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 0.0 0.0 1.58E-3 1.63E-3 1.65E-3 4.01E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.75E-3 4.00E-3 3.81E-3 3.83E-3 3.84E-3 3.84E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.47 0.48 0.48 0.48 0.48 0.48 0.48 0.0 0.0 0.0 +dft:total 1 1 1 0.48 0.49 0.49 0.50 0.50 0.50 0.50 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.81D+02 + with a timing overhead of 1.40D-04s - Task times cpu: 3.0s wall: 3.0s - - + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F T F F 0.000000 1.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4437,19 +6108,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + CAM-LSD Exchange Functional 1.000 local + Range-Separation Parameters --------------------------- Alpha : 0.50 Beta : 0.50 Gamma : 0.30 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -4461,7 +6132,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4476,7 +6147,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4485,25 +6156,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-LSD Exchange (T Yanai, DP Tew, NC Handy, Chem.Phys.Lett. 393, 51 (2004) doi:10.1016/j.cplett.2004.06.011) - - Range-Separation Parameters - --------------------------- - Alpha : 0.50 - Beta : 0.50 - Gamma : 0.30 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -4512,221 +6170,333 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 5.5 + Time prior to 1st pass: 5.5 - Time after variat. SCF: 30.6 - Time prior to 1st pass: 30.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12799390 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2748.9879742409 -2.75D+03 5.55D-03 7.55D-01 31.2 - d= 0,ls=0.0,diis 2 -2748.9902744363 -2.30D-03 9.01D-04 4.83D-04 31.7 - d= 0,ls=0.0,diis 3 -2748.9903062628 -3.18D-05 2.11D-04 2.76D-05 32.2 - d= 0,ls=0.0,diis 4 -2748.9903091295 -2.87D-06 1.99D-05 3.15D-07 32.7 - d= 0,ls=0.0,diis 5 -2748.9903091585 -2.90D-08 1.80D-06 5.56D-10 33.3 + d= 0,ls=0.0,diis 1 -2748.9879742187 -2.75D+03 5.55D-03 7.55D-01 5.6 + d= 0,ls=0.0,diis 2 -2748.9902744139 -2.30D-03 9.01D-04 4.83D-04 5.6 + d= 0,ls=0.0,diis 3 -2748.9903062627 -3.18D-05 2.11D-04 2.76D-05 5.7 + d= 0,ls=0.0,diis 4 -2748.9903091294 -2.87D-06 1.99D-05 3.15D-07 5.7 + d= 0,ls=0.0,diis 5 -2748.9903091584 -2.90D-08 1.80D-06 5.56D-10 5.8 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2748.990309158477 - One electron energy = -3827.082214084787 - Coulomb energy = 1169.195510017304 - Exchange-Corr. energy = -91.103605090993 + Total DFT energy = -2748.990309158421 + One electron energy = -3827.082214519909 + Coulomb energy = 1169.195510472163 + Exchange-Corr. energy = -91.103605110675 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 35.999999986490 - - Total iterative time = 2.6s + Numeric. integr. density = 35.999999986486 + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.804070D+00 - MO Center= -2.1D-17, 1.5D-16, 2.2D-16, r^2= 9.7D-02 + MO Center= 1.5D-14, -9.6D-16, 8.7D-15, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.757918 1 Kr pz 9 0.742785 1 Kr px - 8 -0.313062 1 Kr pz 6 -0.306812 1 Kr px - 10 -0.253586 1 Kr py - + 9 0.944884 1 Kr px 11 0.542905 1 Kr pz + 6 -0.390290 1 Kr px 8 -0.224250 1 Kr pz + Vector 9 Occ=2.000000D+00 E=-7.804070D+00 - MO Center= 2.5D-16, -1.5D-16, 9.5D-17, r^2= 9.7D-02 + MO Center= -7.3D-16, -3.6D-16, 1.3D-15, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.061192 1 Kr py 7 -0.438332 1 Kr py - 11 0.185715 1 Kr pz 9 0.172791 1 Kr px - + 11 0.915899 1 Kr pz 9 -0.540239 1 Kr px + 8 -0.378317 1 Kr pz 10 -0.244431 1 Kr py + 6 0.223149 1 Kr px + Vector 10 Occ=2.000000D+00 E=-3.527288D+00 - MO Center= 3.8D-19, -8.3D-17, 2.1D-18, r^2= 1.1D-01 + MO Center= 2.1D-16, 7.5D-17, 2.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.658157 1 Kr dyz 19 0.463495 1 Kr dxy - + 18 0.965841 1 Kr dxx 21 -0.503926 1 Kr dyy + 23 -0.461915 1 Kr dzz 19 0.396709 1 Kr dxy + Vector 11 Occ=2.000000D+00 E=-3.527288D+00 - MO Center= -1.8D-16, 5.5D-17, 4.4D-17, r^2= 1.1D-01 + MO Center= 3.2D-17, -7.9D-18, 2.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.647154 1 Kr dxy 22 -0.460302 1 Kr dyz - 20 0.197131 1 Kr dxz - + 20 1.626487 1 Kr dxz 22 -0.533221 1 Kr dyz + Vector 12 Occ=2.000000D+00 E=-3.527288D+00 - MO Center= 2.2D-17, 8.2D-18, -7.1D-17, r^2= 1.1D-01 + MO Center= 1.8D-17, 1.5D-16, 1.1D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.710412 1 Kr dxz 19 -0.190335 1 Kr dxy - + 22 1.575404 1 Kr dyz 20 0.457872 1 Kr dxz + 19 -0.247618 1 Kr dxy 23 -0.234108 1 Kr dzz + 21 0.226094 1 Kr dyy + Vector 13 Occ=2.000000D+00 E=-3.527288D+00 - MO Center= 7.5D-18, -1.9D-16, -1.2D-18, r^2= 1.1D-01 + MO Center= 2.8D-17, 8.0D-17, 2.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.990895 1 Kr dyy 18 -0.563185 1 Kr dxx - 23 -0.427710 1 Kr dzz - + 21 0.808939 1 Kr dyy 23 -0.759673 1 Kr dzz + 19 0.597553 1 Kr dxy 22 -0.297705 1 Kr dyz + 20 -0.226530 1 Kr dxz + Vector 14 Occ=2.000000D+00 E=-3.527288D+00 - MO Center= 1.0D-17, 1.4D-17, -4.4D-17, r^2= 1.1D-01 + MO Center= -2.9D-17, 1.7D-16, 7.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.897174 1 Kr dzz 18 0.819083 1 Kr dxx - + 19 1.543414 1 Kr dxy 23 0.371459 1 Kr dzz + 22 0.329468 1 Kr dyz 18 -0.229064 1 Kr dxx + 20 0.229576 1 Kr dxz + Vector 15 Occ=2.000000D+00 E=-1.052225D+00 - MO Center= -2.7D-17, -6.5D-16, 3.6D-16, r^2= 8.4D-01 + MO Center= -3.3D-15, -3.6D-15, -3.4D-15, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644695 1 Kr s 3 0.484871 1 Kr s 5 -0.477140 1 Kr s 2 0.168616 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-4.837771D-01 - MO Center= -2.6D-15, 1.0D-15, 3.5D-15, r^2= 1.3D+00 + + Vector 16 Occ=2.000000D+00 E=-4.837770D-01 + MO Center= -1.4D-14, -8.5D-15, -1.2D-14, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.585002 1 Kr px 14 -0.554796 1 Kr pz - 13 -0.345270 1 Kr py 9 0.272830 1 Kr px - 11 -0.258743 1 Kr pz 15 0.184004 1 Kr px - 17 -0.174504 1 Kr pz 10 -0.161025 1 Kr py - - Vector 17 Occ=2.000000D+00 E=-4.837771D-01 - MO Center= -9.1D-16, 8.4D-17, -8.0D-16, r^2= 1.3D+00 + 12 0.625070 1 Kr px 14 0.521223 1 Kr pz + 13 0.326881 1 Kr py 9 0.291517 1 Kr px + 11 0.243085 1 Kr pz 15 0.196607 1 Kr px + 17 0.163944 1 Kr pz 10 0.152449 1 Kr py + + Vector 17 Occ=2.000000D+00 E=-4.837770D-01 + MO Center= 1.4D-15, -5.5D-15, -3.3D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.643925 1 Kr pz 12 0.594879 1 Kr px - 11 0.300310 1 Kr pz 9 0.277436 1 Kr px - 17 0.202538 1 Kr pz 15 0.187111 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-4.837771D-01 - MO Center= 1.0D-15, 1.4D-15, -7.5D-16, r^2= 1.3D+00 + 13 0.797857 1 Kr py 10 0.372100 1 Kr py + 12 -0.356987 1 Kr px 16 0.250955 1 Kr py + 9 -0.166489 1 Kr px + + Vector 18 Occ=2.000000D+00 E=-4.837770D-01 + MO Center= -8.5D-16, -1.0D-15, -1.0D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.805797 1 Kr py 10 0.375803 1 Kr py - 12 0.270424 1 Kr px 16 0.253453 1 Kr py - 14 -0.216329 1 Kr pz - + 14 0.701671 1 Kr pz 12 -0.501083 1 Kr px + 11 0.327241 1 Kr pz 9 -0.233692 1 Kr px + 17 0.220701 1 Kr pz 13 -0.160655 1 Kr py + 15 -0.157609 1 Kr px + Vector 19 Occ=0.000000D+00 E= 4.181209D-01 - MO Center= 3.4D-14, 4.2D-15, -7.8D-15, r^2= 3.6D+00 + MO Center= -2.6D-14, 1.6D-14, -7.0D-17, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.229893 1 Kr px 12 -1.075429 1 Kr px - 9 -0.353667 1 Kr px 17 -0.280283 1 Kr pz - 14 0.245082 1 Kr pz - + 15 0.885712 1 Kr px 16 -0.889030 1 Kr py + 12 -0.774475 1 Kr px 13 0.777376 1 Kr py + 9 -0.254694 1 Kr px 10 0.255649 1 Kr py + 17 -0.196011 1 Kr pz 14 0.171394 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 4.181209D-01 - MO Center= 2.5D-17, 3.2D-16, 3.6D-15, r^2= 3.6D+00 + MO Center= 6.6D-14, 6.7D-14, -1.1D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.237286 1 Kr pz 14 -1.081894 1 Kr pz - 11 -0.355793 1 Kr pz 15 0.270283 1 Kr px - 12 -0.236338 1 Kr px - + 16 0.902772 1 Kr py 15 0.890753 1 Kr px + 13 -0.789392 1 Kr py 12 -0.778882 1 Kr px + 10 -0.259600 1 Kr py 9 -0.256144 1 Kr px + Vector 21 Occ=0.000000D+00 E= 4.181209D-01 - MO Center= 6.7D-18, 1.3D-15, -1.8D-16, r^2= 3.6D+00 + MO Center= 1.3D-14, -1.3D-14, 1.1D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.257714 1 Kr py 13 -1.099756 1 Kr py - 10 -0.361667 1 Kr py 15 -0.166108 1 Kr px - + 17 1.253003 1 Kr pz 14 -1.095637 1 Kr pz + 11 -0.360312 1 Kr pz 15 0.188029 1 Kr px + 12 -0.164414 1 Kr px + Vector 22 Occ=0.000000D+00 E= 4.288322D-01 - MO Center= -3.5D-14, -5.6D-15, 4.8D-15, r^2= 2.8D+00 + MO Center= -5.0D-14, -6.8D-14, -9.8D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.602813 1 Kr s 4 1.901087 1 Kr s 24 -0.738802 1 Kr dxx 27 -0.738802 1 Kr dyy 29 -0.738802 1 Kr dzz 3 -0.314057 1 Kr s 2 0.191334 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.689931D-01 - MO Center= 2.5D-15, -1.8D-15, -2.7D-15, r^2= 1.2D+00 + MO Center= 1.1D-17, 5.4D-15, 1.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.202532 1 Kr dxy 26 1.051395 1 Kr dxz - 28 -0.478020 1 Kr dyz 29 -0.333114 1 Kr dzz - 19 -0.267025 1 Kr dxy 20 -0.233465 1 Kr dxz - 24 0.194779 1 Kr dxx - + 28 1.496916 1 Kr dyz 25 -0.765046 1 Kr dxy + 26 0.447733 1 Kr dxz 22 -0.332394 1 Kr dyz + 29 -0.171114 1 Kr dzz 19 0.169880 1 Kr dxy + Vector 24 Occ=0.000000D+00 E= 6.689931D-01 - MO Center= -1.2D-15, -3.0D-16, 3.1D-16, r^2= 1.2D+00 + MO Center= 7.7D-15, 4.5D-15, 1.5D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -1.295072 1 Kr dxz 25 1.194376 1 Kr dxy - 20 0.287574 1 Kr dxz 19 -0.265214 1 Kr dxy - + 24 0.977191 1 Kr dxx 27 -0.714714 1 Kr dyy + 29 -0.262477 1 Kr dzz 18 -0.216988 1 Kr dxx + 21 0.158704 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 6.689931D-01 - MO Center= -2.6D-16, -3.5D-16, -5.2D-16, r^2= 1.2D+00 + MO Center= 3.9D-15, 5.8D-15, 7.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.921208 1 Kr dzz 27 -0.721869 1 Kr dyy - 26 0.415610 1 Kr dxz 25 0.339424 1 Kr dxy - 23 -0.204557 1 Kr dzz 24 -0.199339 1 Kr dxx - 21 0.160293 1 Kr dyy - + 29 0.921529 1 Kr dzz 27 -0.674660 1 Kr dyy + 25 -0.574596 1 Kr dxy 24 -0.246869 1 Kr dxx + 26 0.227932 1 Kr dxz 23 -0.204628 1 Kr dzz + Vector 26 Occ=0.000000D+00 E= 6.689931D-01 - MO Center= 2.4D-16, -3.1D-16, 4.2D-16, r^2= 1.2D+00 + MO Center= 2.6D-15, 2.8D-15, 2.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.551891 1 Kr dyz 24 0.433870 1 Kr dxx - 22 -0.344601 1 Kr dyz 26 0.286174 1 Kr dxz - 27 -0.283615 1 Kr dyy 25 0.208144 1 Kr dxy - 29 -0.150255 1 Kr dzz - + 25 1.311485 1 Kr dxy 28 0.915388 1 Kr dyz + 26 -0.494447 1 Kr dxz 29 0.300374 1 Kr dzz + 19 -0.291219 1 Kr dxy 27 -0.253896 1 Kr dyy + 22 -0.203264 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 6.689931D-01 - MO Center= 6.3D-16, 3.1D-16, 1.9D-16, r^2= 1.2D+00 + MO Center= 5.3D-15, 2.6D-15, 6.5D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.879080 1 Kr dxx 28 -0.681783 1 Kr dyz - 27 -0.645178 1 Kr dyy 25 -0.291461 1 Kr dxy - 26 -0.280767 1 Kr dxz 29 -0.233902 1 Kr dzz - 18 -0.195202 1 Kr dxx 22 0.151392 1 Kr dyz - + 26 1.611894 1 Kr dxz 25 0.689862 1 Kr dxy + 20 -0.357925 1 Kr dxz 19 -0.153186 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 1.998652D+00 - MO Center= -1.2D-16, -1.0D-16, 3.9D-17, r^2= 1.7D+00 + MO Center= -5.0D-15, -5.0D-15, -5.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.979258 1 Kr s 24 -1.961449 1 Kr dxx 27 -1.961449 1 Kr dyy 29 -1.961449 1 Kr dzz 3 -0.936782 1 Kr s 4 -0.552190 1 Kr s 2 -0.164961 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.46E-4 2.47E-4 2.48E-4 4.95E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.30E-2 6.40E-2 6.42E-2 6.42E-2 6.42E-2 6.42E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.29 0.29 0.29 0.29 0.29 0.29 5.82E-2 0.0 0.0 0.0 +dft:xcrho 35 48 60 1.40E-2 1.65E-2 1.80E-2 1.51E-2 1.61E-2 1.69E-2 2.81E-4 0.0 0.0 0.0 +dft:tabcd 35 48 60 1.00E-2 1.17E-2 1.30E-2 1.10E-2 1.14E-2 1.17E-2 1.96E-4 0.0 0.0 0.0 +dft:ebf 35 48 60 9.00E-3 1.10E-2 1.20E-2 1.09E-2 1.11E-2 1.15E-2 1.91E-4 0.0 0.0 0.0 +dft:excf 35 48 60 3.00E-3 3.75E-3 5.00E-3 5.29E-3 5.45E-3 5.66E-3 9.43E-5 0.0 0.0 0.0 +dft:diag 6 6 6 1.00E-3 1.25E-3 2.00E-3 8.27E-4 8.28E-4 8.29E-4 1.38E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.08E-5 4.18E-5 4.46E-5 8.92E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 6.39E-4 6.41E-4 6.44E-4 1.29E-4 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 2.15E-3 2.15E-3 2.15E-3 4.30E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.29 0.29 0.29 0.29 0.29 0.29 5.83E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 9.99E-4 1.25E-3 2.00E-3 1.63E-3 1.67E-3 1.69E-3 4.12E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 3.00E-3 4.00E-3 3.90E-3 3.91E-3 3.92E-3 3.92E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.35 0.36 0.36 0.37 0.37 0.37 0.37 0.0 0.0 0.0 +dft:total 1 1 1 0.37 0.37 0.38 0.38 0.38 0.38 0.38 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.73D+02 + with a timing overhead of 1.09D-04s - Task times cpu: 2.8s wall: 2.8s - - + Task times cpu: 0.4s wall: 0.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F T F 0.000000 1.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4744,12 +6514,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Filatov Thiel 1997 Method X Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -4761,7 +6531,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4776,7 +6546,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4785,17 +6555,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 FT97 B Exchange (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -4804,214 +6569,319 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 5.9 + Time prior to 1st pass: 5.9 - Time after variat. SCF: 33.9 - Time prior to 1st pass: 33.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2751.4963222213 -2.75D+03 9.48D-03 4.06D-01 34.7 - d= 0,ls=0.0,diis 2 -2751.5013936844 -5.07D-03 3.28D-03 4.19D-03 35.4 - d= 0,ls=0.0,diis 3 -2751.5015401995 -1.47D-04 1.74D-03 1.12D-03 36.2 - d= 0,ls=0.0,diis 4 -2751.5016830384 -1.43D-04 2.75D-04 2.79D-05 36.9 - d= 0,ls=0.0,diis 5 -2751.5016878322 -4.79D-06 7.85D-07 1.93D-10 37.6 - d= 0,ls=0.0,diis 6 -2751.5016878322 -3.59D-11 2.84D-09 3.16D-15 38.4 + d= 0,ls=0.0,diis 1 -2751.4963182714 -2.75D+03 9.48D-03 4.06D-01 5.9 + d= 0,ls=0.0,diis 2 -2751.5013896619 -5.07D-03 3.27D-03 4.19D-03 6.0 + d= 0,ls=0.0,diis 3 -2751.5015401459 -1.50D-04 1.74D-03 1.12D-03 6.1 + d= 0,ls=0.0,diis 4 -2751.5016830288 -1.43D-04 2.75D-04 2.79D-05 6.1 + d= 0,ls=0.0,diis 5 -2751.5016878208 -4.79D-06 7.79D-07 1.87D-10 6.2 + d= 0,ls=0.0,diis 6 -2751.5016878208 -3.77D-11 2.66D-09 8.37D-15 6.2 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2751.501687832234 - One electron energy = -3826.683937633893 - Coulomb energy = 1168.775865140384 - Exchange-Corr. energy = -93.593615338725 + Total DFT energy = -2751.501687820823 + One electron energy = -3826.683936848904 + Coulomb energy = 1168.775864323981 + Exchange-Corr. energy = -93.593615295899 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999985939 - Total iterative time = 4.5s - + Total iterative time = 0.4s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.087791D+00 - MO Center= -2.5D-16, 2.5D-16, 1.9D-16, r^2= 9.7D-02 + MO Center= 2.1D-16, 6.5D-17, -1.7D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.052804 1 Kr px 6 -0.434200 1 Kr px - 10 -0.233942 1 Kr py 11 0.157930 1 Kr pz - + 10 0.733213 1 Kr py 11 -0.584031 1 Kr pz + 9 -0.556214 1 Kr px 7 -0.302393 1 Kr py + 8 0.240867 1 Kr pz 6 0.229395 1 Kr px + Vector 9 Occ=2.000000D+00 E=-7.087791D+00 - MO Center= -2.3D-16, -4.2D-17, 7.0D-17, r^2= 9.7D-02 + MO Center= -1.1D-16, -3.8D-17, -5.2D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.051355 1 Kr py 7 -0.433602 1 Kr py - 9 0.253890 1 Kr px - + 9 0.856589 1 Kr px 11 -0.662948 1 Kr pz + 6 -0.353276 1 Kr px 8 0.273415 1 Kr pz + Vector 10 Occ=2.000000D+00 E=-3.038906D+00 - MO Center= 1.1D-16, -8.8D-17, 2.2D-17, r^2= 1.1D-01 + MO Center= 1.8D-16, 5.9D-18, 3.6D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.667143 1 Kr dxy 20 -0.425701 1 Kr dxz - + 23 0.935525 1 Kr dzz 18 -0.746042 1 Kr dxx + 21 -0.189483 1 Kr dyy + Vector 11 Occ=2.000000D+00 E=-3.038906D+00 - MO Center= 4.7D-17, -5.0D-17, -2.0D-16, r^2= 1.1D-01 + MO Center= -1.9D-16, -4.7D-17, 3.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.645986 1 Kr dxz 19 0.420474 1 Kr dxy - 22 -0.273011 1 Kr dyz - + 21 0.964276 1 Kr dyy 18 -0.636006 1 Kr dxx + 23 -0.328269 1 Kr dzz 22 -0.275531 1 Kr dyz + Vector 12 Occ=2.000000D+00 E=-3.038906D+00 - MO Center= 1.2D-18, -1.7D-17, 1.2D-16, r^2= 1.1D-01 + MO Center= -3.1D-17, 7.1D-17, 1.2D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.698414 1 Kr dyz 20 0.264409 1 Kr dxz - + 22 1.550579 1 Kr dyz 20 -0.622093 1 Kr dxz + 19 -0.285247 1 Kr dxy 18 -0.160434 1 Kr dxx + Vector 13 Occ=2.000000D+00 E=-3.038906D+00 - MO Center= -2.1D-17, 4.8D-17, -6.7D-18, r^2= 1.1D-01 + MO Center= -2.1D-17, 4.8D-17, -4.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.990911 1 Kr dyy 23 -0.552769 1 Kr dzz - 18 -0.438143 1 Kr dxx - + 20 1.532643 1 Kr dxz 19 -0.595625 1 Kr dxy + 22 0.500623 1 Kr dyz + Vector 14 Occ=2.000000D+00 E=-3.038906D+00 - MO Center= 1.2D-16, -1.3D-19, -1.6D-16, r^2= 1.1D-01 + MO Center= 3.1D-17, 6.1D-17, 1.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.891513 1 Kr dxx 23 -0.825314 1 Kr dzz - + 19 1.588202 1 Kr dxy 22 0.468347 1 Kr dyz + 20 0.459855 1 Kr dxz + Vector 15 Occ=2.000000D+00 E=-7.718133D-01 - MO Center= -9.9D-16, -8.8D-16, -5.3D-16, r^2= 8.3D-01 + MO Center= 3.7D-16, 1.3D-16, -2.0D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.673426 1 Kr s 3 0.478711 1 Kr s 5 -0.449485 1 Kr s 2 0.174198 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-2.991775D-01 - MO Center= -1.1D-15, 1.7D-15, 4.2D-16, r^2= 1.3D+00 + MO Center= 2.9D-16, -1.0D-15, 5.6D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.803243 1 Kr py 10 0.376830 1 Kr py - 14 0.339808 1 Kr pz 16 0.259210 1 Kr py - 11 0.159416 1 Kr pz - + 14 0.801752 1 Kr pz 11 0.376131 1 Kr pz + 17 0.258729 1 Kr pz 12 -0.255035 1 Kr px + 13 0.229840 1 Kr py + Vector 17 Occ=2.000000D+00 E=-2.991775D-01 - MO Center= -4.1D-16, 2.2D-15, -8.5D-16, r^2= 1.3D+00 + MO Center= -5.0D-16, -7.9D-16, -8.3D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.803146 1 Kr pz 11 0.376785 1 Kr pz - 13 -0.339715 1 Kr py 17 0.259178 1 Kr pz - 10 -0.159373 1 Kr py - + 12 0.811656 1 Kr px 9 0.380777 1 Kr px + 14 0.293894 1 Kr pz 15 0.261925 1 Kr px + Vector 18 Occ=2.000000D+00 E=-2.991775D-01 - MO Center= 2.9D-16, -1.2D-15, -8.7D-16, r^2= 1.3D+00 + MO Center= 7.7D-16, -1.5D-15, 1.4D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.872033 1 Kr px 9 0.409102 1 Kr px - 15 0.281409 1 Kr px - + 13 0.832066 1 Kr py 10 0.390352 1 Kr py + 16 0.268511 1 Kr py 12 0.191956 1 Kr px + 14 -0.177469 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 2.964874D-01 - MO Center= 6.2D-16, -9.0D-16, -4.9D-14, r^2= 3.6D+00 + MO Center= -3.6D-15, 1.6D-14, -2.6D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.268628 1 Kr pz 14 -1.114220 1 Kr pz - 11 -0.368340 1 Kr pz - + 16 1.220599 1 Kr py 13 -1.072036 1 Kr py + 10 -0.354394 1 Kr py 15 -0.313529 1 Kr px + 12 0.275369 1 Kr px + Vector 20 Occ=0.000000D+00 E= 2.964874D-01 - MO Center= -7.5D-15, -1.1D-13, 2.1D-15, r^2= 3.6D+00 + MO Center= 3.9D-14, 1.0D-14, 2.2D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.265919 1 Kr py 13 -1.111841 1 Kr py - 10 -0.367553 1 Kr py - + 15 1.228750 1 Kr px 12 -1.079196 1 Kr px + 9 -0.356761 1 Kr px 16 0.316661 1 Kr py + 13 -0.278119 1 Kr py + Vector 21 Occ=0.000000D+00 E= 2.964874D-01 - MO Center= 2.0D-15, -5.6D-16, -1.3D-16, r^2= 3.6D+00 + MO Center= 1.0D-15, -3.3D-15, -3.2D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.265975 1 Kr px 12 -1.111890 1 Kr px - 9 -0.367569 1 Kr px - + 17 1.260194 1 Kr pz 14 -1.106812 1 Kr pz + 11 -0.365891 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 3.062154D-01 - MO Center= 5.3D-15, 1.1D-13, 4.7D-14, r^2= 2.7D+00 + MO Center= -3.6D-14, -2.4D-14, 3.4D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.518703 1 Kr s 4 1.906214 1 Kr s 24 -0.694372 1 Kr dxx 27 -0.694372 1 Kr dyy 29 -0.694372 1 Kr dzz 3 -0.305340 1 Kr s 2 0.194561 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.987785D-01 - MO Center= 5.6D-16, -1.8D-16, 4.6D-16, r^2= 1.2D+00 + MO Center= -2.7D-15, 2.7D-16, 8.6D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.679091 1 Kr dxz 25 -0.505995 1 Kr dxy - 20 -0.377884 1 Kr dxz 28 -0.166129 1 Kr dyz - + 25 1.763731 1 Kr dxy 19 -0.396933 1 Kr dxy + Vector 24 Occ=0.000000D+00 E= 4.987785D-01 - MO Center= 9.0D-16, 3.6D-16, -6.8D-17, r^2= 1.2D+00 + MO Center= -5.3D-17, 3.7D-15, 3.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.457486 1 Kr dxy 28 -0.736798 1 Kr dyz - 26 0.393671 1 Kr dxz 19 -0.328012 1 Kr dxy - 27 -0.287891 1 Kr dyy 24 0.249761 1 Kr dxx - 22 0.165819 1 Kr dyz - + 29 0.943506 1 Kr dzz 27 -0.800970 1 Kr dyy + 23 -0.212339 1 Kr dzz 21 0.180261 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 4.987785D-01 - MO Center= -1.2D-16, -3.3D-16, -3.2D-17, r^2= 1.2D+00 + MO Center= -2.9D-16, 3.9D-16, -2.1D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.891456 1 Kr dyy 24 -0.738439 1 Kr dxx - 28 -0.506525 1 Kr dyz 25 0.362941 1 Kr dxy - 21 -0.200625 1 Kr dyy 18 0.166188 1 Kr dxx - 29 -0.153017 1 Kr dzz - + 24 1.007514 1 Kr dxx 27 -0.626086 1 Kr dyy + 29 -0.381428 1 Kr dzz 18 -0.226744 1 Kr dxx + Vector 26 Occ=0.000000D+00 E= 4.987785D-01 - MO Center= -2.9D-16, -8.9D-16, 1.4D-15, r^2= 1.2D+00 + MO Center= 2.0D-17, 1.1D-16, 3.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.512574 1 Kr dyz 25 0.776383 1 Kr dxy - 26 0.367840 1 Kr dxz 22 -0.340409 1 Kr dyz - 19 -0.174727 1 Kr dxy 27 0.155330 1 Kr dyy - + 28 1.760282 1 Kr dyz 22 -0.396157 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 4.987785D-01 - MO Center= 1.1D-16, 3.1D-16, -3.1D-16, r^2= 1.2D+00 + MO Center= 3.5D-16, -2.3D-17, 3.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.006082 1 Kr dzz 24 -0.637301 1 Kr dxx - 27 -0.368781 1 Kr dyy 23 -0.226422 1 Kr dzz - + 26 1.763357 1 Kr dxz 20 -0.396849 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.769446D+00 - MO Center= -1.6D-17, 3.5D-16, 1.4D-16, r^2= 1.7D+00 + MO Center= -1.2D-17, 8.7D-17, 4.9D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.055452 1 Kr s 24 -1.976889 1 Kr dxx 27 -1.976889 1 Kr dyy 29 -1.976889 1 Kr dzz 3 -0.946696 1 Kr s 4 -0.506534 1 Kr s 2 -0.160627 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.97E-4 2.99E-4 3.00E-4 5.01E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.60E-2 6.15E-2 6.40E-2 6.42E-2 6.42E-2 6.42E-2 6.42E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.35 0.35 0.35 0.35 0.35 0.35 5.88E-2 0.0 0.0 0.0 +dft:xcrho 54 60 66 4.10E-2 4.50E-2 4.80E-2 4.63E-2 4.87E-2 5.18E-2 7.85E-4 0.0 0.0 0.0 +dft:tabcd 54 60 66 6.60E-2 6.92E-2 7.40E-2 6.59E-2 7.04E-2 7.35E-2 1.11E-3 0.0 0.0 0.0 +dft:ebf 54 60 66 3.90E-2 4.15E-2 4.50E-2 4.10E-2 4.22E-2 4.45E-2 6.75E-4 0.0 0.0 0.0 +dft:excf 54 60 66 4.00E-2 4.12E-2 4.30E-2 3.86E-2 4.03E-2 4.26E-2 6.46E-4 0.0 0.0 0.0 +dft:diag 7 7 7 9.99E-4 9.99E-4 1.00E-3 9.61E-4 9.62E-4 9.63E-4 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.65E-5 4.94E-5 5.22E-5 8.70E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 0.0 7.50E-4 1.00E-3 7.59E-4 7.60E-4 7.60E-4 1.27E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.50E-3 4.00E-3 2.55E-3 2.55E-3 2.55E-3 4.25E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.35 0.35 0.35 0.35 0.35 0.35 5.89E-2 0.0 0.0 0.0 +dft:dgemm 49 49 49 0.0 7.50E-4 1.00E-3 1.89E-3 1.94E-3 1.97E-3 4.01E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 3.57E-3 3.59E-3 3.59E-3 3.59E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.41 0.42 0.43 0.43 0.43 0.43 0.43 0.0 0.0 0.0 +dft:total 1 1 1 0.43 0.43 0.44 0.44 0.44 0.44 0.44 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.36D+02 + with a timing overhead of 2.02D-04s - Task times cpu: 5.1s wall: 5.1s - - + Task times cpu: 0.4s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F T T F 0.000000 1.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5029,12 +6899,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Gill 1996 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -5046,7 +6915,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5061,7 +6930,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5070,17 +6939,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 GILL Exchange (PMW Gill, Mol.Phys. 89, 433 (1996) doi:10.1080/002689796173813) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -5089,222 +6953,331 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 6.3 + Time prior to 1st pass: 6.3 - Time after variat. SCF: 39.0 - Time prior to 1st pass: 39.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2751.7723659357 -2.75D+03 9.18D-03 8.11D-01 39.8 - d= 0,ls=0.0,diis 2 -2751.7781988770 -5.83D-03 1.39D-03 2.06D-03 40.5 - d= 0,ls=0.0,diis 3 -2751.7782668637 -6.80D-05 7.61D-04 2.12D-04 41.2 - d= 0,ls=0.0,diis 4 -2751.7782853164 -1.85D-05 2.25D-04 2.00D-05 42.0 - d= 0,ls=0.0,diis 5 -2751.7782885276 -3.21D-06 1.21D-06 4.59D-10 42.7 - d= 0,ls=0.0,diis 6 -2751.7782885277 -8.46D-11 1.34D-09 1.60D-15 43.4 + d= 0,ls=0.0,diis 1 -2751.7723233189 -2.75D+03 9.18D-03 8.11D-01 6.4 + d= 0,ls=0.0,diis 2 -2751.7781556694 -5.83D-03 1.38D-03 2.05D-03 6.4 + d= 0,ls=0.0,diis 3 -2751.7782662147 -1.11D-04 7.64D-04 2.11D-04 6.5 + d= 0,ls=0.0,diis 4 -2751.7782847381 -1.85D-05 2.25D-04 2.03D-05 6.5 + d= 0,ls=0.0,diis 5 -2751.7782879800 -3.24D-06 1.20D-06 3.55D-10 6.6 + d= 0,ls=0.0,diis 6 -2751.7782879800 -8.19D-11 5.47D-08 1.17D-12 6.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2751.778288527685 - One electron energy = -3827.020555260551 - Coulomb energy = 1169.122512723180 - Exchange-Corr. energy = -93.880245990314 + Total DFT energy = -2751.778287980038 + One electron energy = -3827.020564046874 + Coulomb energy = 1169.122521819179 + Exchange-Corr. energy = -93.880245752344 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999986360 - Total iterative time = 4.4s - + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.097735D+00 - MO Center= -9.9D-17, 5.9D-18, 9.7D-17, r^2= 9.8D-02 + MO Center= 4.3D-17, 6.8D-17, -3.9D-16, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.996447 1 Kr pz 8 -0.410810 1 Kr pz - 9 0.391468 1 Kr px 10 0.204090 1 Kr py - 6 -0.161392 1 Kr px - + 11 0.901290 1 Kr pz 10 0.561953 1 Kr py + 8 -0.371579 1 Kr pz 9 -0.244319 1 Kr px + 7 -0.231679 1 Kr py + Vector 9 Occ=2.000000D+00 E=-7.097735D+00 - MO Center= 8.0D-18, -2.0D-16, 3.1D-16, r^2= 9.8D-02 + MO Center= -8.7D-17, 1.7D-16, -1.5D-16, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.952507 1 Kr px 10 -0.448074 1 Kr py - 6 -0.392695 1 Kr px 11 -0.282432 1 Kr pz - 7 0.184729 1 Kr py - + 10 0.759247 1 Kr py 9 0.731941 1 Kr px + 7 -0.313019 1 Kr py 6 -0.301761 1 Kr px + 11 -0.274977 1 Kr pz + Vector 10 Occ=2.000000D+00 E=-3.055745D+00 - MO Center= -5.8D-17, -4.7D-17, -6.9D-17, r^2= 1.1D-01 + MO Center= 1.1D-16, -7.6D-17, 1.5D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.248350 1 Kr dxz 22 1.097632 1 Kr dyz - 19 0.439705 1 Kr dxy - + 18 0.981908 1 Kr dxx 23 -0.598079 1 Kr dzz + 21 -0.383829 1 Kr dyy + Vector 11 Occ=2.000000D+00 E=-3.055745D+00 - MO Center= -7.9D-17, 6.5D-17, -1.2D-16, r^2= 1.1D-01 + MO Center= -3.0D-18, 6.4D-17, 2.1D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.104321 1 Kr dxz 19 1.004244 1 Kr dxy - 22 0.854709 1 Kr dyz - + 21 0.906358 1 Kr dyy 23 -0.783341 1 Kr dzz + 19 0.198369 1 Kr dxy + Vector 12 Occ=2.000000D+00 E=-3.055745D+00 - MO Center= -8.2D-18, -1.9D-17, -1.5D-17, r^2= 1.1D-01 + MO Center= 2.5D-17, 5.8D-18, 5.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.326336 1 Kr dxy 22 -1.010605 1 Kr dyz - 20 0.422198 1 Kr dxz - + 22 1.579239 1 Kr dyz 19 0.653669 1 Kr dxy + Vector 13 Occ=2.000000D+00 E=-3.055745D+00 - MO Center= -3.4D-17, -2.2D-17, -7.3D-17, r^2= 1.1D-01 + MO Center= -8.9D-17, -3.1D-17, -1.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.950426 1 Kr dzz 21 -0.723247 1 Kr dyy - 18 -0.227178 1 Kr dxx - + 19 1.208592 1 Kr dxy 20 1.128450 1 Kr dxz + 22 -0.409411 1 Kr dyz + Vector 14 Occ=2.000000D+00 E=-3.055745D+00 - MO Center= 1.6D-17, -8.7D-17, -4.1D-17, r^2= 1.1D-01 + MO Center= -1.8D-16, -2.0D-17, 7.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.966401 1 Kr dxx 21 -0.679999 1 Kr dyy - 23 -0.286402 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-7.777270D-01 - MO Center= 1.2D-17, -3.1D-16, 5.1D-16, r^2= 8.2D-01 + 20 1.285339 1 Kr dxz 19 -1.015654 1 Kr dxy + 22 0.525752 1 Kr dyz + + Vector 15 Occ=2.000000D+00 E=-7.777266D-01 + MO Center= -2.3D-16, 2.1D-16, -2.6D-16, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.675313 1 Kr s 3 0.484519 1 Kr s - 5 -0.458878 1 Kr s 2 0.174829 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.042066D-01 - MO Center= 2.0D-16, 4.9D-17, 8.3D-17, r^2= 1.3D+00 + 5 -0.458879 1 Kr s 2 0.174829 1 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.042062D-01 + MO Center= -1.2D-16, -3.7D-16, 4.1D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.749846 1 Kr py 12 -0.392779 1 Kr px - 10 0.351499 1 Kr py 16 0.237318 1 Kr py - 14 0.225021 1 Kr pz 9 -0.184120 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-3.042066D-01 - MO Center= 6.5D-16, 1.6D-16, -4.8D-16, r^2= 1.3D+00 + 12 0.634533 1 Kr px 13 0.599837 1 Kr py + 9 0.297444 1 Kr px 10 0.281180 1 Kr py + 15 0.200822 1 Kr px 16 0.189841 1 Kr py + + Vector 17 Occ=2.000000D+00 E=-3.042062D-01 + MO Center= 7.8D-17, 9.3D-16, 8.4D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.585383 1 Kr px 14 -0.472637 1 Kr pz - 13 0.448464 1 Kr py 9 0.274405 1 Kr px - 11 -0.221554 1 Kr pz 10 0.210223 1 Kr py - 15 0.185267 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-3.042066D-01 - MO Center= -2.9D-16, -2.5D-16, -3.3D-17, r^2= 1.3D+00 + 14 0.832355 1 Kr pz 11 0.390175 1 Kr pz + 17 0.263431 1 Kr pz 12 0.229536 1 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.042062D-01 + MO Center= -3.6D-16, 6.1D-17, 1.8D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.702253 1 Kr pz 12 0.519837 1 Kr px - 11 0.329189 1 Kr pz 9 0.243679 1 Kr px - 17 0.222255 1 Kr pz 15 0.164523 1 Kr px - - Vector 19 Occ=0.000000D+00 E= 2.970066D-01 - MO Center= -4.1D-15, -6.8D-14, 8.0D-14, r^2= 3.6D+00 + 13 0.621046 1 Kr py 12 -0.558445 1 Kr px + 10 0.291122 1 Kr py 14 0.263857 1 Kr pz + 9 -0.261777 1 Kr px 16 0.196554 1 Kr py + 15 -0.176742 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 2.970084D-01 + MO Center= 1.3D-13, -5.1D-13, 1.6D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.973689 1 Kr pz 14 -0.852310 1 Kr pz - 16 -0.813761 1 Kr py 13 0.712318 1 Kr py - 11 -0.281567 1 Kr pz 10 0.235320 1 Kr py - - Vector 20 Occ=0.000000D+00 E= 2.970066D-01 - MO Center= -2.9D-15, 7.7D-14, 6.4D-14, r^2= 3.6D+00 + 16 1.179904 1 Kr py 13 -1.032819 1 Kr py + 17 -0.368929 1 Kr pz 10 -0.341199 1 Kr py + 14 0.322939 1 Kr pz 15 -0.290281 1 Kr px + 12 0.254095 1 Kr px + + Vector 20 Occ=0.000000D+00 E= 2.970084D-01 + MO Center= 7.3D-13, 2.4D-13, 1.8D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.974852 1 Kr py 13 -0.853328 1 Kr py - 17 0.812883 1 Kr pz 14 -0.711550 1 Kr pz - 10 -0.281903 1 Kr py 11 -0.235066 1 Kr pz - - Vector 21 Occ=0.000000D+00 E= 2.970066D-01 - MO Center= -3.8D-14, 1.4D-16, -1.9D-15, r^2= 3.6D+00 + 15 1.174543 1 Kr px 12 -1.028125 1 Kr px + 16 0.381449 1 Kr py 9 -0.339649 1 Kr px + 13 -0.333898 1 Kr py 17 0.295791 1 Kr pz + 14 -0.258918 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 2.970084D-01 + MO Center= 1.6D-13, -1.1D-13, -4.9D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.268403 1 Kr px 12 -1.110285 1 Kr px - 9 -0.366791 1 Kr px - - Vector 22 Occ=0.000000D+00 E= 2.976442D-01 - MO Center= 4.4D-14, -9.2D-15, -1.4D-13, r^2= 2.7D+00 + 17 1.178535 1 Kr pz 14 -1.031620 1 Kr pz + 15 -0.385658 1 Kr px 11 -0.340803 1 Kr pz + 12 0.337583 1 Kr px 16 0.273621 1 Kr py + 13 -0.239512 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.976444D-01 + MO Center= -1.0D-12, 3.9D-13, 1.5D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.505743 1 Kr s 4 1.907534 1 Kr s + 5 3.505744 1 Kr s 4 1.907534 1 Kr s 24 -0.687926 1 Kr dxx 27 -0.687926 1 Kr dyy 29 -0.687926 1 Kr dzz 3 -0.302454 1 Kr s 2 0.195205 1 Kr s - - Vector 23 Occ=0.000000D+00 E= 4.960755D-01 - MO Center= -2.2D-17, 2.0D-19, -3.8D-16, r^2= 1.2D+00 + + Vector 23 Occ=0.000000D+00 E= 4.960758D-01 + MO Center= -1.6D-16, 7.2D-17, -3.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.732050 1 Kr dyz 22 -0.389296 1 Kr dyz - 25 0.266295 1 Kr dxy - - Vector 24 Occ=0.000000D+00 E= 4.960755D-01 - MO Center= -6.9D-17, -1.5D-16, 4.2D-16, r^2= 1.2D+00 + 29 0.972145 1 Kr dzz 24 -0.695092 1 Kr dxx + 28 0.313386 1 Kr dyz 27 -0.277054 1 Kr dyy + 23 -0.218500 1 Kr dzz 18 0.156229 1 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.960758D-01 + MO Center= 4.9D-17, -1.8D-15, -2.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.624166 1 Kr dxz 25 -0.611729 1 Kr dxy - 20 -0.365048 1 Kr dxz 29 -0.185266 1 Kr dzz - - Vector 25 Occ=0.000000D+00 E= 4.960755D-01 - MO Center= -9.3D-16, 3.2D-16, 7.7D-17, r^2= 1.2D+00 + 28 1.702670 1 Kr dyz 22 -0.382693 1 Kr dyz + 27 0.241501 1 Kr dyy 29 -0.220771 1 Kr dzz + + Vector 25 Occ=0.000000D+00 E= 4.960758D-01 + MO Center= -5.6D-16, 2.9D-16, 6.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.503208 1 Kr dxy 26 0.666315 1 Kr dxz - 19 -0.337862 1 Kr dxy 24 -0.330570 1 Kr dxx - 29 0.275404 1 Kr dzz 28 -0.188827 1 Kr dyz - - Vector 26 Occ=0.000000D+00 E= 4.960755D-01 - MO Center= 2.2D-16, 1.8D-16, 1.9D-16, r^2= 1.2D+00 + 26 1.675602 1 Kr dxz 20 -0.376609 1 Kr dxz + 27 0.290089 1 Kr dyy 24 -0.185330 1 Kr dxx + 25 0.184230 1 Kr dxy + + Vector 26 Occ=0.000000D+00 E= 4.960758D-01 + MO Center= -6.3D-17, 4.7D-16, -1.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.992398 1 Kr dyy 29 -0.658633 1 Kr dzz - 24 -0.333765 1 Kr dxx 21 -0.223052 1 Kr dyy - 26 -0.177286 1 Kr dxz - - Vector 27 Occ=0.000000D+00 E= 4.960755D-01 - MO Center= 2.1D-17, 1.3D-16, -2.3D-16, r^2= 1.2D+00 + 27 0.895398 1 Kr dyy 24 -0.714509 1 Kr dxx + 26 -0.481061 1 Kr dxz 28 -0.321177 1 Kr dyz + 25 -0.301762 1 Kr dxy 21 -0.201250 1 Kr dyy + 29 -0.180889 1 Kr dzz 18 0.160593 1 Kr dxx + + Vector 27 Occ=0.000000D+00 E= 4.960758D-01 + MO Center= 5.3D-16, -3.7D-16, 6.1D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.896010 1 Kr dxx 29 -0.693179 1 Kr dzz - 25 0.635454 1 Kr dxy 28 -0.250549 1 Kr dyz - 27 -0.202831 1 Kr dyy 18 -0.201388 1 Kr dxx - 23 0.155799 1 Kr dzz - + 25 1.728896 1 Kr dxy 19 -0.388588 1 Kr dxy + 26 -0.262852 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.762211D+00 - MO Center= -6.5D-18, -1.3D-16, -4.1D-17, r^2= 1.7D+00 + MO Center= -2.0D-16, 1.6D-16, -2.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.065265 1 Kr s 24 -1.978948 1 Kr dxx 27 -1.978948 1 Kr dyy 29 -1.978948 1 Kr dzz 3 -0.948483 1 Kr s 4 -0.498005 1 Kr s 2 -0.159671 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.97E-4 2.99E-4 3.00E-4 4.99E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.22E-2 6.40E-2 6.42E-2 6.42E-2 6.42E-2 6.42E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.31 0.31 0.32 0.32 0.32 0.32 5.32E-2 0.0 0.0 0.0 +dft:xcrho 54 60 66 5.00E-2 5.35E-2 5.60E-2 5.13E-2 5.30E-2 5.56E-2 8.42E-4 0.0 0.0 0.0 +dft:tabcd 54 60 66 6.50E-2 6.90E-2 7.30E-2 6.81E-2 7.08E-2 7.35E-2 1.11E-3 0.0 0.0 0.0 +dft:ebf 54 60 66 4.10E-2 4.27E-2 4.60E-2 4.18E-2 4.23E-2 4.36E-2 6.61E-4 0.0 0.0 0.0 +dft:excf 54 60 66 2.00E-3 4.00E-3 7.00E-3 3.44E-3 3.64E-3 3.79E-3 5.75E-5 0.0 0.0 0.0 +dft:diag 7 7 7 0.0 2.50E-4 1.00E-3 9.67E-4 9.70E-4 9.72E-4 1.39E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.79E-5 4.96E-5 8.27E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 1.00E-3 1.75E-3 2.00E-3 7.68E-4 7.69E-4 7.71E-4 1.29E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.50E-3 4.00E-3 2.55E-3 2.56E-3 2.56E-3 4.26E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.31 0.31 0.32 0.32 0.32 0.32 5.33E-2 0.0 0.0 0.0 +dft:dgemm 49 49 49 9.99E-4 1.00E-3 1.00E-3 1.90E-3 1.95E-3 1.96E-3 4.01E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 2.25E-3 4.00E-3 3.77E-3 3.79E-3 3.79E-3 3.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.38 0.39 0.39 0.39 0.39 0.39 0.39 0.0 0.0 0.0 +dft:total 1 1 1 0.40 0.40 0.41 0.41 0.41 0.41 0.41 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.36D+02 + with a timing overhead of 1.34D-04s - Task times cpu: 5.1s wall: 5.1s - - + Task times cpu: 0.4s wall: 0.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5322,12 +7295,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PerdewBurkeErnzerhof Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -5339,7 +7311,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5354,7 +7326,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5363,17 +7335,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBE Exchange (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -5382,216 +7349,329 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 6.7 + Time prior to 1st pass: 6.7 - Time after variat. SCF: 44.1 - Time prior to 1st pass: 44.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2751.0772025943 -2.75D+03 1.03D-02 7.43D-01 44.8 - d= 0,ls=0.0,diis 2 -2751.0832180264 -6.02D-03 4.29D-03 5.41D-03 45.6 - d= 0,ls=0.0,diis 3 -2751.0833700083 -1.52D-04 2.33D-03 2.05D-03 46.3 - d= 0,ls=0.0,diis 4 -2751.0836436842 -2.74D-04 3.13D-04 3.53D-05 47.1 - d= 0,ls=0.0,diis 5 -2751.0836498722 -6.19D-06 1.52D-06 6.93D-10 47.8 - d= 0,ls=0.0,diis 6 -2751.0836498723 -1.43D-10 7.96D-09 3.69D-14 48.5 + d= 0,ls=0.0,diis 1 -2751.0772023486 -2.75D+03 1.03D-02 7.43D-01 6.8 + d= 0,ls=0.0,diis 2 -2751.0832177712 -6.02D-03 4.29D-03 5.41D-03 6.8 + d= 0,ls=0.0,diis 3 -2751.0833700041 -1.52D-04 2.33D-03 2.05D-03 6.9 + d= 0,ls=0.0,diis 4 -2751.0836436837 -2.74D-04 3.13D-04 3.53D-05 6.9 + d= 0,ls=0.0,diis 5 -2751.0836498713 -6.19D-06 1.52D-06 6.92D-10 7.0 + d= 0,ls=0.0,diis 6 -2751.0836498714 -1.39D-10 8.42D-09 4.05D-14 7.0 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2751.083649872310 - One electron energy = -3826.545058759277 - Coulomb energy = 1168.628348307984 - Exchange-Corr. energy = -93.166939421018 + Total DFT energy = -2751.083649871438 + One electron energy = -3826.545058638753 + Coulomb energy = 1168.628348183479 + Exchange-Corr. energy = -93.166939416163 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999985599 - Total iterative time = 4.5s - + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.095506D+00 - MO Center= 2.2D-16, -2.8D-16, -3.8D-17, r^2= 9.8D-02 + MO Center= -8.5D-17, 4.1D-17, -1.4D-16, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.968972 1 Kr py 9 -0.474189 1 Kr px - 7 -0.399589 1 Kr py 6 0.195548 1 Kr px - 11 -0.154777 1 Kr pz - + 10 0.848152 1 Kr py 9 0.602049 1 Kr px + 7 -0.349765 1 Kr py 11 -0.325412 1 Kr pz + 6 -0.248276 1 Kr px + Vector 9 Occ=2.000000D+00 E=-7.095506D+00 - MO Center= -6.3D-16, 7.7D-17, 1.3D-16, r^2= 9.8D-02 + MO Center= -1.7D-17, -4.1D-17, 4.5D-17, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.980397 1 Kr px 10 0.460653 1 Kr py - 6 -0.404301 1 Kr px 7 -0.189966 1 Kr py - + 11 1.034011 1 Kr pz 8 -0.426410 1 Kr pz + 10 0.332002 1 Kr py + Vector 10 Occ=2.000000D+00 E=-3.049689D+00 - MO Center= 2.6D-16, 1.5D-17, 9.6D-18, r^2= 1.1D-01 + MO Center= 3.0D-16, -6.3D-18, 6.8D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.713375 1 Kr dxz - + 18 0.876005 1 Kr dxx 23 -0.835589 1 Kr dzz + Vector 11 Occ=2.000000D+00 E=-3.049689D+00 - MO Center= -6.3D-17, -6.4D-18, 1.8D-18, r^2= 1.1D-01 + MO Center= -1.7D-17, 2.0D-16, -5.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.716248 1 Kr dxy - + 21 0.977389 1 Kr dyy 23 -0.510647 1 Kr dzz + 18 -0.466743 1 Kr dxx 22 0.300764 1 Kr dyz + Vector 12 Occ=2.000000D+00 E=-3.049689D+00 - MO Center= 5.3D-18, -8.0D-17, 2.5D-17, r^2= 1.1D-01 + MO Center= 3.4D-18, 5.1D-17, -1.3D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.716981 1 Kr dyz - + 22 1.643316 1 Kr dyz 20 -0.363193 1 Kr dxz + 21 -0.170200 1 Kr dyy 23 0.166471 1 Kr dzz + Vector 13 Occ=2.000000D+00 E=-3.049689D+00 - MO Center= 3.3D-17, 1.1D-17, -5.7D-17, r^2= 1.1D-01 + MO Center= -1.7D-16, -2.9D-17, -4.6D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.932334 1 Kr dyy 23 -0.762808 1 Kr dzz - 18 -0.169526 1 Kr dxx - + 20 1.410627 1 Kr dxz 19 -0.954367 1 Kr dxy + 22 0.235249 1 Kr dyz + Vector 14 Occ=2.000000D+00 E=-3.049689D+00 - MO Center= 1.6D-16, -8.8D-17, -2.7D-17, r^2= 1.1D-01 + MO Center= -2.7D-17, 1.4D-16, 7.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.978802 1 Kr dxx 23 -0.636312 1 Kr dzz - 21 -0.342490 1 Kr dyy - + 19 1.425715 1 Kr dxy 20 0.911795 1 Kr dxz + 22 0.309167 1 Kr dyz + Vector 15 Occ=2.000000D+00 E=-7.771088D-01 - MO Center= 5.2D-16, 6.4D-16, -6.0D-17, r^2= 8.2D-01 + MO Center= -1.1D-16, -1.6D-16, 9.6D-17, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.676296 1 Kr s 3 0.484430 1 Kr s 5 -0.458962 1 Kr s 2 0.174887 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-3.036255D-01 - MO Center= -1.9D-16, 8.2D-16, 4.2D-16, r^2= 1.3D+00 + MO Center= -1.8D-16, -7.5D-17, 1.1D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.864058 1 Kr pz 11 0.406015 1 Kr pz - 17 0.283147 1 Kr pz - + 13 0.633498 1 Kr py 12 -0.482384 1 Kr px + 14 -0.348550 1 Kr pz 10 0.297677 1 Kr py + 9 -0.226669 1 Kr px 16 0.207594 1 Kr py + 11 -0.163782 1 Kr pz 15 -0.158074 1 Kr px + Vector 17 Occ=2.000000D+00 E=-3.036255D-01 - MO Center= -1.7D-15, -1.0D-16, 4.3D-16, r^2= 1.3D+00 + MO Center= 1.6D-16, 3.6D-16, -4.2D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.797219 1 Kr py 10 0.374609 1 Kr py - 12 0.344666 1 Kr px 16 0.261244 1 Kr py - 9 0.161957 1 Kr px - + 12 0.694877 1 Kr px 13 0.521996 1 Kr py + 9 0.326519 1 Kr px 10 0.245283 1 Kr py + 15 0.227707 1 Kr px 16 0.171055 1 Kr py + Vector 18 Occ=2.000000D+00 E=-3.036255D-01 - MO Center= -3.2D-16, -7.7D-16, -3.2D-16, r^2= 1.3D+00 + MO Center= 9.9D-16, 1.4D-16, 9.1D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.795076 1 Kr px 9 0.373601 1 Kr px - 13 -0.339996 1 Kr py 15 0.260542 1 Kr px - 10 -0.159762 1 Kr py - + 14 0.796145 1 Kr pz 11 0.374104 1 Kr pz + 13 0.285835 1 Kr py 17 0.260892 1 Kr pz + 12 -0.199883 1 Kr px + Vector 19 Occ=0.000000D+00 E= 2.824201D-01 - MO Center= 2.4D-14, -1.0D-13, -1.6D-14, r^2= 3.6D+00 + MO Center= -3.9D-14, -4.3D-14, -1.6D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.212618 1 Kr py 13 -1.067878 1 Kr py - 10 -0.353522 1 Kr py 15 -0.307611 1 Kr px - 12 0.270894 1 Kr px 17 0.207836 1 Kr pz - 14 -0.183028 1 Kr pz - + 16 0.909856 1 Kr py 15 0.818695 1 Kr px + 13 -0.801254 1 Kr py 12 -0.720974 1 Kr px + 17 0.331907 1 Kr pz 14 -0.292290 1 Kr pz + 10 -0.265256 1 Kr py 9 -0.238680 1 Kr px + Vector 20 Occ=0.000000D+00 E= 2.824201D-01 - MO Center= -2.9D-14, -6.9D-15, -6.8D-15, r^2= 3.6D+00 + MO Center= 5.2D-15, -2.5D-15, -7.1D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.209178 1 Kr px 12 -1.064848 1 Kr px - 9 -0.352520 1 Kr px 17 0.281692 1 Kr pz - 16 0.258458 1 Kr py 14 -0.248069 1 Kr pz - 13 -0.227608 1 Kr py - + 17 0.924783 1 Kr pz 14 -0.814399 1 Kr pz + 15 -0.785293 1 Kr px 12 0.691560 1 Kr px + 16 0.369260 1 Kr py 13 -0.325185 1 Kr py + 11 -0.269608 1 Kr pz 9 0.228942 1 Kr px + Vector 21 Occ=0.000000D+00 E= 2.824201D-01 - MO Center= 7.9D-15, 8.7D-15, -4.1D-14, r^2= 3.6D+00 + MO Center= 3.3D-16, -4.2D-16, 1.9D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.218899 1 Kr pz 14 -1.073410 1 Kr pz - 11 -0.355354 1 Kr pz 16 -0.266495 1 Kr py - 13 0.234686 1 Kr py 15 -0.226994 1 Kr px - 12 0.199900 1 Kr px - + 16 0.802540 1 Kr py 17 -0.801796 1 Kr pz + 13 -0.706748 1 Kr py 14 0.706092 1 Kr pz + 15 -0.566846 1 Kr px 12 0.499186 1 Kr px + 10 -0.233970 1 Kr py 11 0.233753 1 Kr pz + 9 0.165256 1 Kr px + Vector 22 Occ=0.000000D+00 E= 2.933675D-01 - MO Center= -5.6D-15, 9.7D-14, 6.5D-14, r^2= 2.8D+00 + MO Center= 3.3D-14, 4.6D-14, 2.1D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.529784 1 Kr s 4 1.903681 1 Kr s 24 -0.699653 1 Kr dxx 27 -0.699653 1 Kr dyy 29 -0.699653 1 Kr dzz 3 -0.305535 1 Kr s 2 0.193801 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.984811D-01 - MO Center= 1.3D-15, 1.3D-15, 8.6D-16, r^2= 1.2D+00 + MO Center= -2.0D-16, -2.5D-16, 1.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.502275 1 Kr dxy 28 0.922383 1 Kr dyz - 19 -0.338100 1 Kr dxy 22 -0.207590 1 Kr dyz - + 25 1.523972 1 Kr dxy 26 -0.870442 1 Kr dxz + 19 -0.342983 1 Kr dxy 20 0.195900 1 Kr dxz + 28 -0.170867 1 Kr dyz + Vector 24 Occ=0.000000D+00 E= 4.984811D-01 - MO Center= 1.2D-15, 4.7D-17, -2.0D-15, r^2= 1.2D+00 + MO Center= 6.4D-16, 5.8D-16, -5.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.502484 1 Kr dyz 25 -0.915665 1 Kr dxy - 22 -0.338147 1 Kr dyz 19 0.206078 1 Kr dxy - + 24 1.014598 1 Kr dxx 27 -0.560794 1 Kr dyy + 29 -0.453805 1 Kr dzz 18 -0.228344 1 Kr dxx + Vector 25 Occ=0.000000D+00 E= 4.984811D-01 - MO Center= 7.1D-17, 6.4D-17, 9.4D-16, r^2= 1.2D+00 + MO Center= 5.9D-17, -7.4D-16, -6.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.749375 1 Kr dxz 20 -0.393712 1 Kr dxz - + 29 -0.906180 1 Kr dzz 27 0.848916 1 Kr dyy + 23 0.203943 1 Kr dzz 21 -0.191056 1 Kr dyy + Vector 26 Occ=0.000000D+00 E= 4.984811D-01 - MO Center= 5.9D-16, -1.0D-15, 9.5D-17, r^2= 1.2D+00 + MO Center= -4.5D-17, -1.7D-16, -3.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.895145 1 Kr dxx 27 -0.858383 1 Kr dyy - 18 -0.201460 1 Kr dxx 21 0.193186 1 Kr dyy - 26 0.184365 1 Kr dxz - + 28 1.750809 1 Kr dyz 22 -0.394034 1 Kr dyz + 25 0.205253 1 Kr dxy + Vector 27 Occ=0.000000D+00 E= 4.984811D-01 - MO Center= 9.8D-17, 4.0D-17, -7.1D-16, r^2= 1.2D+00 + MO Center= -1.1D-15, 3.3D-16, 2.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.010566 1 Kr dzz 27 -0.546018 1 Kr dyy - 24 -0.464548 1 Kr dxx 23 -0.227436 1 Kr dzz - + 26 1.527971 1 Kr dxz 25 0.859316 1 Kr dxy + 20 -0.343883 1 Kr dxz 19 -0.193396 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 1.759574D+00 - MO Center= 2.0D-16, 6.2D-16, 2.3D-17, r^2= 1.7D+00 + MO Center= 1.3D-16, 2.0D-16, 1.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.044731 1 Kr s 24 -1.974896 1 Kr dxx 27 -1.974896 1 Kr dyy 29 -1.974896 1 Kr dzz 3 -0.946789 1 Kr s 4 -0.508656 1 Kr s 2 -0.160591 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.98E-4 3.01E-4 3.02E-4 5.03E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.15E-2 6.30E-2 6.38E-2 6.38E-2 6.38E-2 6.38E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.32 0.32 0.32 0.32 0.32 0.32 5.36E-2 0.0 0.0 0.0 +dft:xcrho 54 60 66 5.10E-2 5.32E-2 5.60E-2 5.17E-2 5.31E-2 5.48E-2 8.30E-4 0.0 0.0 0.0 +dft:tabcd 54 60 66 6.80E-2 7.05E-2 7.50E-2 6.91E-2 7.15E-2 7.46E-2 1.13E-3 0.0 0.0 0.0 +dft:ebf 54 60 66 3.90E-2 4.30E-2 4.90E-2 4.14E-2 4.23E-2 4.41E-2 6.69E-4 0.0 0.0 0.0 +dft:excf 54 60 66 4.00E-3 4.75E-3 5.00E-3 4.32E-3 4.62E-3 4.86E-3 7.36E-5 0.0 0.0 0.0 +dft:diag 7 7 7 9.99E-4 1.00E-3 1.00E-3 9.58E-4 9.59E-4 9.61E-4 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.73E-5 4.89E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 0.0 0.0 0.0 7.58E-4 7.60E-4 7.63E-4 1.27E-4 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.00E-3 2.00E-3 2.54E-3 2.54E-3 2.54E-3 4.24E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.32 0.32 0.32 0.32 0.32 0.32 5.37E-2 0.0 0.0 0.0 +dft:dgemm 49 49 49 2.00E-3 2.00E-3 2.00E-3 1.90E-3 1.96E-3 1.97E-3 4.03E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.50E-3 3.00E-3 3.49E-3 3.50E-3 3.51E-3 3.51E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.39 0.39 0.39 0.40 0.40 0.40 0.40 0.0 0.0 0.0 +dft:total 1 1 1 0.40 0.40 0.41 0.41 0.41 0.41 0.41 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.36D+02 + with a timing overhead of 1.68D-04s - Task times cpu: 5.1s wall: 5.1s - - + Task times cpu: 0.4s wall: 0.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F T T F 0.000000 1.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5609,12 +7689,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -5626,7 +7705,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5641,7 +7720,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5650,17 +7729,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -5669,223 +7743,329 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 7.1 + Time prior to 1st pass: 7.1 - Time after variat. SCF: 49.2 - Time prior to 1st pass: 49.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2749.0879800078 -2.75D+03 1.07D-02 1.43D+00 50.0 - d= 0,ls=0.0,diis 2 -2749.0950108786 -7.03D-03 4.32D-03 6.04D-03 50.7 - d= 0,ls=0.0,diis 3 -2749.0951716239 -1.61D-04 2.38D-03 2.17D-03 51.5 - d= 0,ls=0.0,diis 4 -2749.0954513118 -2.80D-04 3.47D-04 4.40D-05 52.2 - d= 0,ls=0.0,diis 5 -2749.0954589304 -7.62D-06 1.91D-06 1.10D-09 53.0 - d= 0,ls=0.0,diis 6 -2749.0954589306 -2.14D-10 8.56D-09 4.22D-14 53.7 + d= 0,ls=0.0,diis 1 -2749.0879797963 -2.75D+03 1.07D-02 1.43D+00 7.2 + d= 0,ls=0.0,diis 2 -2749.0950106606 -7.03D-03 4.32D-03 6.04D-03 7.2 + d= 0,ls=0.0,diis 3 -2749.0951716204 -1.61D-04 2.38D-03 2.17D-03 7.3 + d= 0,ls=0.0,diis 4 -2749.0954513112 -2.80D-04 3.47D-04 4.40D-05 7.3 + d= 0,ls=0.0,diis 5 -2749.0954589296 -7.62D-06 1.91D-06 1.10D-09 7.4 + d= 0,ls=0.0,diis 6 -2749.0954589298 -2.18D-10 8.98D-09 4.56D-14 7.5 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2749.095458930628 - One electron energy = -3826.460930788057 - Coulomb energy = 1168.535261838967 - Exchange-Corr. energy = -91.169789981538 + Total DFT energy = -2749.095458929784 + One electron energy = -3826.460930677802 + Coulomb energy = 1168.535261725125 + Exchange-Corr. energy = -91.169789977108 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999985685 - Total iterative time = 4.6s - + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.080280D+00 - MO Center= 1.3D-17, 2.8D-17, -2.9D-16, r^2= 9.8D-02 + MO Center= 3.9D-17, 1.0D-17, 2.9D-17, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.983284 1 Kr pz 10 0.432507 1 Kr py - 8 -0.405762 1 Kr pz 9 0.181659 1 Kr px - 7 -0.178478 1 Kr py - + 9 0.934110 1 Kr px 11 0.477436 1 Kr pz + 6 -0.385469 1 Kr px 10 -0.293948 1 Kr py + 8 -0.197018 1 Kr pz + Vector 9 Occ=2.000000D+00 E=-7.080280D+00 - MO Center= -6.7D-17, 2.6D-16, 4.7D-17, r^2= 9.8D-02 + MO Center= -1.9D-16, -1.0D-16, -1.2D-16, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.983747 1 Kr py 11 -0.453887 1 Kr pz - 7 -0.405953 1 Kr py 8 0.187301 1 Kr pz - + 11 0.929386 1 Kr pz 9 -0.535262 1 Kr px + 8 -0.383520 1 Kr pz 6 0.220881 1 Kr px + 10 -0.191435 1 Kr py + Vector 10 Occ=2.000000D+00 E=-3.041914D+00 - MO Center= -3.1D-17, -8.8D-17, 1.0D-18, r^2= 1.1D-01 + MO Center= -7.7D-17, -9.7D-18, 1.3D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.701127 1 Kr dxy 22 0.218647 1 Kr dyz - + 18 0.945958 1 Kr dxx 23 -0.727080 1 Kr dzz + 21 -0.218878 1 Kr dyy + Vector 11 Occ=2.000000D+00 E=-3.041914D+00 - MO Center= 2.0D-17, 1.2D-17, 1.6D-16, r^2= 1.1D-01 + MO Center= -4.3D-17, 1.2D-16, 7.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.684154 1 Kr dxz 22 0.338934 1 Kr dyz - + 21 0.966972 1 Kr dyy 23 -0.674808 1 Kr dzz + 18 -0.292164 1 Kr dxx + Vector 12 Occ=2.000000D+00 E=-3.041914D+00 - MO Center= -2.0D-17, 1.2D-16, 3.0D-17, r^2= 1.1D-01 + MO Center= -8.3D-17, -2.3D-17, -1.3D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.672229 1 Kr dyz 20 -0.323254 1 Kr dxz - 19 -0.240449 1 Kr dxy - + 20 1.694038 1 Kr dxz 22 0.232707 1 Kr dyz + 19 0.156043 1 Kr dxy + Vector 13 Occ=2.000000D+00 E=-3.041914D+00 - MO Center= 2.3D-17, -1.5D-16, -1.5D-17, r^2= 1.1D-01 + MO Center= -7.9D-17, 1.6D-16, -1.8D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.992191 1 Kr dyy 23 -0.532807 1 Kr dzz - 18 -0.459384 1 Kr dxx - + 22 1.631579 1 Kr dyz 19 0.464480 1 Kr dxy + 20 -0.262707 1 Kr dxz + Vector 14 Occ=2.000000D+00 E=-3.041914D+00 - MO Center= -2.3D-16, 4.5D-18, 6.2D-17, r^2= 1.1D-01 + MO Center= -1.4D-16, 1.3D-16, 3.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.880434 1 Kr dxx 23 -0.838269 1 Kr dzz - + 19 1.649195 1 Kr dxy 22 -0.481974 1 Kr dyz + Vector 15 Occ=2.000000D+00 E=-7.733698D-01 - MO Center= -4.6D-16, 2.3D-17, 1.9D-16, r^2= 8.2D-01 + MO Center= 1.2D-16, 5.7D-16, 2.7D-17, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.674233 1 Kr s 3 0.487220 1 Kr s 5 -0.457764 1 Kr s 2 0.174856 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-3.005594D-01 - MO Center= -8.3D-16, 2.0D-15, 8.1D-16, r^2= 1.3D+00 + MO Center= 1.0D-15, 1.4D-15, 3.7D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.723805 1 Kr pz 12 -0.439844 1 Kr px - 11 0.340499 1 Kr pz 17 0.236282 1 Kr pz - 9 -0.206915 1 Kr px 13 -0.198584 1 Kr py - + 14 0.747472 1 Kr pz 11 0.351633 1 Kr pz + 13 -0.346169 1 Kr py 12 -0.279721 1 Kr px + 17 0.244008 1 Kr pz 10 -0.162848 1 Kr py + Vector 17 Occ=2.000000D+00 E=-3.005594D-01 - MO Center= -4.8D-16, -2.9D-16, -3.7D-17, r^2= 1.3D+00 + MO Center= -7.0D-17, 1.5D-16, -8.4D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.661991 1 Kr py 14 0.414449 1 Kr pz - 12 0.383134 1 Kr px 10 0.311420 1 Kr py - 16 0.216103 1 Kr py 11 0.194969 1 Kr pz - 9 0.180238 1 Kr px - + 13 0.660080 1 Kr py 14 0.439530 1 Kr pz + 12 0.357630 1 Kr px 10 0.310521 1 Kr py + 16 0.215479 1 Kr py 11 0.206768 1 Kr pz + 9 0.168240 1 Kr px + Vector 18 Occ=2.000000D+00 E=-3.005594D-01 - MO Center= -8.9D-16, 2.1D-15, 1.7D-15, r^2= 1.3D+00 + MO Center= -2.3D-15, 1.7D-15, 1.9D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.645397 1 Kr px 13 -0.528322 1 Kr py - 9 0.303613 1 Kr px 10 -0.248538 1 Kr py - 14 0.247245 1 Kr pz 15 0.210686 1 Kr px - 16 -0.172468 1 Kr py - + 12 0.742057 1 Kr px 13 -0.448612 1 Kr py + 9 0.349085 1 Kr px 15 0.242240 1 Kr px + 10 -0.211040 1 Kr py + Vector 19 Occ=0.000000D+00 E= 2.887106D-01 - MO Center= 6.6D-14, -2.9D-14, 3.0D-14, r^2= 3.6D+00 + MO Center= -6.5D-15, -2.6D-14, 8.9D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.070386 1 Kr px 12 -0.941994 1 Kr px - 17 0.486316 1 Kr pz 16 -0.475933 1 Kr py - 14 -0.427983 1 Kr pz 13 0.418845 1 Kr py - 9 -0.312156 1 Kr px - + 16 1.168134 1 Kr py 13 -1.028017 1 Kr py + 17 -0.401656 1 Kr pz 14 0.353477 1 Kr pz + 10 -0.340662 1 Kr py 15 0.287888 1 Kr px + 12 -0.253356 1 Kr px + Vector 20 Occ=0.000000D+00 E= 2.887106D-01 - MO Center= -2.7D-14, -1.7D-14, 4.4D-14, r^2= 3.6D+00 + MO Center= 2.5D-14, -2.2D-14, -4.5D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.025445 1 Kr pz 14 -0.902444 1 Kr pz - 15 -0.638114 1 Kr px 12 0.561573 1 Kr px - 16 -0.387318 1 Kr py 13 0.340860 1 Kr py - 11 -0.299050 1 Kr pz 9 0.186093 1 Kr px - + 17 1.025711 1 Kr pz 14 -0.902678 1 Kr pz + 15 -0.561669 1 Kr px 12 0.494297 1 Kr px + 16 0.491108 1 Kr py 13 -0.432200 1 Kr py + 11 -0.299128 1 Kr pz 9 0.163799 1 Kr px + Vector 21 Occ=0.000000D+00 E= 2.887106D-01 - MO Center= 1.7D-14, 8.6D-14, 4.5D-14, r^2= 3.6D+00 + MO Center= -1.5D-15, -1.6D-16, -1.5D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.110052 1 Kr py 13 -0.976902 1 Kr py - 17 0.566305 1 Kr pz 14 -0.498377 1 Kr pz - 10 -0.323724 1 Kr py 15 0.236276 1 Kr px - 12 -0.207935 1 Kr px 11 -0.165151 1 Kr pz - + 15 1.100178 1 Kr px 12 -0.968212 1 Kr px + 17 0.628755 1 Kr pz 14 -0.553336 1 Kr pz + 9 -0.320844 1 Kr px 11 -0.183363 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 2.981957D-01 - MO Center= -5.7D-14, -4.0D-14, -1.2D-13, r^2= 2.7D+00 + MO Center= -1.7D-14, 4.7D-14, 3.8D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.521863 1 Kr s 4 1.905011 1 Kr s 24 -0.695917 1 Kr dxx 27 -0.695917 1 Kr dyy 29 -0.695917 1 Kr dzz 3 -0.303036 1 Kr s 2 0.194414 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.005906D-01 - MO Center= -3.7D-17, -7.2D-17, -2.3D-16, r^2= 1.2D+00 + MO Center= -1.2D-16, 3.6D-16, -3.7D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.701036 1 Kr dyz 25 0.457330 1 Kr dxy - 22 -0.383450 1 Kr dyz - + 24 0.920260 1 Kr dxx 27 -0.838302 1 Kr dyy + 18 -0.207446 1 Kr dxx 21 0.188971 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 5.005906D-01 - MO Center= 9.3D-16, 3.4D-16, -2.7D-15, r^2= 1.2D+00 + MO Center= 2.2D-16, -2.3D-15, -3.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.752273 1 Kr dxz 20 -0.395000 1 Kr dxz - 25 -0.170289 1 Kr dxy - + 29 1.014167 1 Kr dzz 27 -0.578753 1 Kr dyy + 24 -0.435414 1 Kr dxx 23 -0.228615 1 Kr dzz + Vector 25 Occ=0.000000D+00 E= 5.005906D-01 - MO Center= 1.7D-15, -2.2D-15, 2.2D-16, r^2= 1.2D+00 + MO Center= 1.6D-16, -6.8D-16, 6.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.956299 1 Kr dxy 29 0.838599 1 Kr dzz - 27 -0.515807 1 Kr dyy 24 -0.322792 1 Kr dxx - 19 -0.215570 1 Kr dxy 28 -0.215988 1 Kr dyz - 23 -0.189038 1 Kr dzz - + 28 1.363739 1 Kr dyz 25 1.031725 1 Kr dxy + 26 0.435720 1 Kr dxz 22 -0.307416 1 Kr dyz + 19 -0.232573 1 Kr dxy + Vector 26 Occ=0.000000D+00 E= 5.005906D-01 - MO Center= 1.7D-15, -1.8D-15, -1.7D-15, r^2= 1.2D+00 + MO Center= 5.1D-17, -1.3D-16, -2.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.401002 1 Kr dxy 29 -0.561177 1 Kr dzz - 28 -0.393648 1 Kr dyz 27 0.353625 1 Kr dyy - 19 -0.315816 1 Kr dxy 24 0.207552 1 Kr dxx - 26 0.177790 1 Kr dxz - + 25 1.322093 1 Kr dxy 28 -1.112510 1 Kr dyz + 26 0.356144 1 Kr dxz 19 -0.298028 1 Kr dxy + 22 0.250784 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 5.005906D-01 - MO Center= -5.9D-16, -4.1D-16, 2.1D-17, r^2= 1.2D+00 + MO Center= 6.1D-16, -3.0D-16, 7.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.942597 1 Kr dxx 27 -0.803937 1 Kr dyy - 18 -0.212482 1 Kr dxx 21 0.181225 1 Kr dyy - + 26 1.670962 1 Kr dxz 25 -0.548819 1 Kr dxy + 20 -0.376671 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.764366D+00 - MO Center= -3.2D-16, 1.4D-18, -3.0D-16, r^2= 1.7D+00 + MO Center= 6.5D-18, 3.0D-16, 2.7D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.051263 1 Kr s 24 -1.975894 1 Kr dxx 27 -1.975894 1 Kr dyy 29 -1.975894 1 Kr dzz 3 -0.951277 1 Kr s 4 -0.504818 1 Kr s 2 -0.160516 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 3.00E-4 3.04E-4 3.06E-4 5.10E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.27E-2 6.30E-2 6.38E-2 6.38E-2 6.38E-2 6.38E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.31 0.32 0.32 0.32 0.32 0.32 5.38E-2 0.0 0.0 0.0 +dft:xcrho 54 60 66 5.20E-2 5.55E-2 5.80E-2 5.11E-2 5.27E-2 5.47E-2 8.28E-4 0.0 0.0 0.0 +dft:tabcd 54 60 66 6.70E-2 6.92E-2 7.20E-2 6.92E-2 7.16E-2 7.58E-2 1.15E-3 0.0 0.0 0.0 +dft:ebf 54 60 66 4.10E-2 4.42E-2 4.60E-2 4.12E-2 4.22E-2 4.41E-2 6.69E-4 0.0 0.0 0.0 +dft:excf 54 60 66 1.00E-3 3.75E-3 7.00E-3 4.77E-3 4.99E-3 5.22E-3 7.91E-5 0.0 0.0 0.0 +dft:diag 7 7 7 1.00E-3 1.00E-3 1.00E-3 9.55E-4 9.57E-4 9.58E-4 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.24E-5 4.57E-5 4.89E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 1.00E-3 1.25E-3 2.00E-3 7.68E-4 7.70E-4 7.72E-4 1.29E-4 0.0 0.0 0.0 +dft:diis 6 6 6 1.00E-3 1.25E-3 2.00E-3 2.54E-3 2.55E-3 2.55E-3 4.25E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.32 0.32 0.32 0.32 0.32 0.32 5.39E-2 0.0 0.0 0.0 +dft:dgemm 49 49 49 1.00E-3 2.00E-3 3.00E-3 1.90E-3 1.95E-3 1.98E-3 4.03E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.00E-3 4.00E-3 3.76E-3 3.78E-3 3.78E-3 3.78E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.39 0.39 0.39 0.40 0.40 0.40 0.40 0.0 0.0 0.0 +dft:total 1 1 1 0.40 0.40 0.41 0.41 0.41 0.41 0.41 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.36D+02 + with a timing overhead of 1.01D-04s - Task times cpu: 5.2s wall: 5.2s - - + Task times cpu: 0.4s wall: 0.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F T T F 0.000000 1.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5903,12 +8083,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA11 gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -5920,7 +8099,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5935,7 +8114,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5944,17 +8123,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA11 Exchange (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -5963,214 +8137,324 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 7.5 + Time prior to 1st pass: 7.5 - Time after variat. SCF: 54.4 - Time prior to 1st pass: 54.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2749.3187766643 -2.75D+03 1.53D-02 1.73D+00 55.1 - d= 0,ls=0.0,diis 2 -2749.3293362424 -1.06D-02 9.26D-03 1.40D-02 55.9 - d= 0,ls=0.0,diis 3 -2749.3292284959 1.08D-04 5.26D-03 1.03D-02 56.7 - d= 0,ls=0.0,diis 4 -2749.3307868951 -1.56D-03 4.57D-04 6.91D-05 57.4 - d= 0,ls=0.0,diis 5 -2749.3307987092 -1.18D-05 2.24D-05 3.74D-08 58.2 - d= 0,ls=0.0,diis 6 -2749.3307987164 -7.19D-09 3.76D-06 4.37D-09 58.9 + d= 0,ls=0.0,diis 1 -2749.3187746308 -2.75D+03 1.53D-02 1.73D+00 7.6 + d= 0,ls=0.0,diis 2 -2749.3293341822 -1.06D-02 9.25D-03 1.40D-02 7.6 + d= 0,ls=0.0,diis 3 -2749.3292286193 1.06D-04 5.26D-03 1.03D-02 7.7 + d= 0,ls=0.0,diis 4 -2749.3307869013 -1.56D-03 4.57D-04 6.90D-05 7.8 + d= 0,ls=0.0,diis 5 -2749.3307987077 -1.18D-05 2.24D-05 3.74D-08 7.8 + d= 0,ls=0.0,diis 6 -2749.3307987149 -7.17D-09 3.77D-06 4.39D-09 7.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2749.330798716386 - One electron energy = -3826.014569638995 - Coulomb energy = 1168.069264990403 - Exchange-Corr. energy = -91.385494067795 + Total DFT energy = -2749.330798714912 + One electron energy = -3826.014567831465 + Coulomb energy = 1168.069263121885 + Exchange-Corr. energy = -91.385494005332 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999984626 - Total iterative time = 4.6s - + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.098276D+00 - MO Center= -2.4D-17, -5.6D-17, 1.4D-16, r^2= 9.8D-02 + MO Center= 1.2D-16, 1.2D-16, -1.4D-16, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.695417 1 Kr px 10 -0.684752 1 Kr py - 11 -0.482675 1 Kr pz 6 -0.286870 1 Kr px - 7 0.282471 1 Kr py 8 0.199111 1 Kr pz - + 10 0.820889 1 Kr py 11 -0.702020 1 Kr pz + 7 -0.338629 1 Kr py 8 0.289594 1 Kr pz + Vector 9 Occ=2.000000D+00 E=-7.098276D+00 - MO Center= 4.2D-17, -2.4D-16, 1.1D-17, r^2= 9.8D-02 + MO Center= -2.5D-17, -2.4D-16, 2.5D-16, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.796270 1 Kr py 9 0.739839 1 Kr px - 7 -0.328473 1 Kr py 6 -0.305195 1 Kr px - + 11 0.781515 1 Kr pz 10 0.711860 1 Kr py + 8 -0.322387 1 Kr pz 7 -0.293653 1 Kr py + 9 -0.260683 1 Kr px + Vector 10 Occ=2.000000D+00 E=-3.061364D+00 - MO Center= 1.9D-17, 1.4D-16, -1.3D-17, r^2= 1.1D-01 + MO Center= 4.4D-17, 3.2D-17, 3.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.703309 1 Kr dyz 20 0.224897 1 Kr dxz - + 20 0.873060 1 Kr dxz 22 0.762854 1 Kr dyz + 18 -0.730400 1 Kr dxx 23 0.420644 1 Kr dzz + 21 0.309756 1 Kr dyy + Vector 11 Occ=2.000000D+00 E=-3.061364D+00 - MO Center= 1.9D-17, 3.3D-17, -1.3D-17, r^2= 1.1D-01 + MO Center= -6.1D-17, 5.8D-17, -2.0D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.488659 1 Kr dxy 20 -0.841994 1 Kr dxz - 22 0.182471 1 Kr dyz - + 21 0.936257 1 Kr dyy 23 -0.627256 1 Kr dzz + 20 -0.396477 1 Kr dxz 18 -0.309002 1 Kr dxx + 22 -0.215720 1 Kr dyz 19 0.155583 1 Kr dxy + Vector 12 Occ=2.000000D+00 E=-3.061364D+00 - MO Center= 2.3D-16, -2.3D-17, -2.5D-17, r^2= 1.1D-01 + MO Center= -4.5D-17, -3.5D-17, -2.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.483027 1 Kr dxz 19 0.857476 1 Kr dxy - 22 -0.154597 1 Kr dyz - + 22 1.292653 1 Kr dyz 23 -0.555416 1 Kr dzz + 18 0.539590 1 Kr dxx 20 0.296220 1 Kr dxz + Vector 13 Occ=2.000000D+00 E=-3.061364D+00 - MO Center= -1.6D-16, 1.9D-17, -9.4D-17, r^2= 1.1D-01 + MO Center= 1.0D-17, -1.9D-17, -1.3D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.983912 1 Kr dxx 23 -0.608028 1 Kr dzz - 21 -0.375883 1 Kr dyy - + 20 1.396673 1 Kr dxz 22 -0.811539 1 Kr dyz + 23 -0.324326 1 Kr dzz 18 0.253359 1 Kr dxx + Vector 14 Occ=2.000000D+00 E=-3.061364D+00 - MO Center= -4.9D-18, -1.4D-17, -1.2D-17, r^2= 1.1D-01 + MO Center= -1.3D-16, -4.1D-17, 2.8D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.919079 1 Kr dyy 23 -0.785177 1 Kr dzz - + 19 1.712140 1 Kr dxy + Vector 15 Occ=2.000000D+00 E=-7.907477D-01 - MO Center= 4.0D-17, 2.6D-16, 2.8D-17, r^2= 8.1D-01 + MO Center= 2.1D-16, 3.1D-16, 4.3D-16, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.688636 1 Kr s 3 0.501737 1 Kr s 5 -0.472316 1 Kr s 2 0.177262 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-3.128829D-01 - MO Center= -6.2D-15, 2.5D-15, -1.6D-15, r^2= 1.3D+00 + MO Center= 2.4D-15, -2.2D-15, -3.4D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.858228 1 Kr pz 11 0.406002 1 Kr pz - 17 0.293390 1 Kr pz - + 13 0.830487 1 Kr py 10 0.392879 1 Kr py + 16 0.283907 1 Kr py 12 -0.214308 1 Kr px + Vector 17 Occ=2.000000D+00 E=-3.128829D-01 - MO Center= -5.3D-16, 1.1D-16, 2.6D-16, r^2= 1.3D+00 + MO Center= -2.5D-16, 3.7D-16, -1.1D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.853882 1 Kr py 10 0.403946 1 Kr py - 16 0.291905 1 Kr py - + 12 0.809530 1 Kr px 9 0.382965 1 Kr px + 15 0.276742 1 Kr px 14 0.223465 1 Kr pz + 13 0.189118 1 Kr py + Vector 18 Occ=2.000000D+00 E=-3.128829D-01 - MO Center= -1.3D-16, 3.5D-16, 1.7D-16, r^2= 1.3D+00 + MO Center= 2.6D-16, 5.9D-16, -1.0D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.852738 1 Kr px 9 0.403405 1 Kr px - 15 0.291513 1 Kr px - + 14 0.828070 1 Kr pz 11 0.391735 1 Kr pz + 17 0.283080 1 Kr pz 12 -0.199434 1 Kr px + Vector 19 Occ=0.000000D+00 E= 2.322448D-01 - MO Center= 2.7D-16, -1.7D-16, -6.1D-15, r^2= 3.5D+00 + MO Center= 4.8D-16, 1.2D-14, -1.5D-15, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.262733 1 Kr pz 14 -1.120343 1 Kr pz - 11 -0.373082 1 Kr pz - + 16 1.250324 1 Kr py 13 -1.109333 1 Kr py + 10 -0.369416 1 Kr py 17 -0.190406 1 Kr pz + 14 0.168935 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 2.322448D-01 - MO Center= 2.7D-16, -2.0D-14, -6.6D-17, r^2= 3.5D+00 + MO Center= 3.1D-15, -4.6D-16, -1.4D-15, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.265982 1 Kr py 13 -1.123226 1 Kr py - 10 -0.374042 1 Kr py - + 15 1.184253 1 Kr px 12 -1.050712 1 Kr px + 17 -0.431344 1 Kr pz 14 0.382704 1 Kr pz + 9 -0.349895 1 Kr px + Vector 21 Occ=0.000000D+00 E= 2.322448D-01 - MO Center= -8.5D-15, -4.6D-16, -5.0D-16, r^2= 3.5D+00 + MO Center= -5.9D-15, -2.0D-15, -1.5D-14, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.262723 1 Kr px 12 -1.120334 1 Kr px - 9 -0.373080 1 Kr px - + 17 1.174938 1 Kr pz 14 -1.042448 1 Kr pz + 15 0.443970 1 Kr px 12 -0.393906 1 Kr px + 11 -0.347143 1 Kr pz 16 0.158755 1 Kr py + Vector 22 Occ=0.000000D+00 E= 2.778791D-01 - MO Center= 8.7D-15, 1.9D-14, 5.6D-15, r^2= 2.8D+00 + MO Center= 2.1D-15, -9.9D-15, 1.7D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.557881 1 Kr s 4 1.893574 1 Kr s 24 -0.712704 1 Kr dxx 27 -0.712704 1 Kr dyy 29 -0.712704 1 Kr dzz 3 -0.298885 1 Kr s 2 0.190598 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.964279D-01 - MO Center= 1.3D-15, -9.0D-16, -2.3D-15, r^2= 1.2D+00 + MO Center= -2.5D-15, -3.0D-17, 1.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.765666 1 Kr dxz 27 0.735008 1 Kr dyy - 29 -0.699977 1 Kr dzz 28 -0.609357 1 Kr dyz - 25 -0.308012 1 Kr dxy 20 -0.173266 1 Kr dxz - 21 -0.166328 1 Kr dyy 23 0.158401 1 Kr dzz - + 25 1.744791 1 Kr dxy 19 -0.394836 1 Kr dxy + Vector 24 Occ=0.000000D+00 E= 4.964279D-01 - MO Center= 2.3D-15, 2.2D-15, 1.2D-15, r^2= 1.2D+00 + MO Center= -3.6D-16, -8.5D-16, -2.7D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.290099 1 Kr dxz 28 1.018243 1 Kr dyz - 25 0.632097 1 Kr dxy 20 -0.291942 1 Kr dxz - 22 -0.230422 1 Kr dyz - + 24 0.998679 1 Kr dxx 27 -0.635642 1 Kr dyy + 29 -0.363037 1 Kr dzz 18 -0.225995 1 Kr dxx + 25 0.214879 1 Kr dxy + Vector 25 Occ=0.000000D+00 E= 4.964279D-01 - MO Center= 5.3D-18, -7.6D-16, 2.0D-16, r^2= 1.2D+00 + MO Center= 1.0D-16, -9.2D-16, 1.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.474798 1 Kr dxy 28 -0.962656 1 Kr dyz - 19 -0.333738 1 Kr dxy 22 0.217843 1 Kr dyz - + 28 1.357661 1 Kr dyz 29 0.611463 1 Kr dzz + 27 -0.485546 1 Kr dyy 22 -0.307231 1 Kr dyz + Vector 26 Occ=0.000000D+00 E= 4.964279D-01 - MO Center= 1.6D-15, -2.6D-15, 2.2D-15, r^2= 1.2D+00 + MO Center= 1.3D-16, 3.0D-15, 2.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.928761 1 Kr dxz 28 -0.880738 1 Kr dyz - 25 -0.667701 1 Kr dxy 29 0.519251 1 Kr dzz - 27 -0.495375 1 Kr dyy 20 -0.210173 1 Kr dxz - 22 0.199306 1 Kr dyz 19 0.151097 1 Kr dxy - + 28 1.105028 1 Kr dyz 29 -0.727733 1 Kr dzz + 27 0.627189 1 Kr dyy 22 -0.250061 1 Kr dyz + 23 0.164682 1 Kr dzz + Vector 27 Occ=0.000000D+00 E= 4.964279D-01 - MO Center= -3.0D-16, 1.3D-16, 8.9D-16, r^2= 1.2D+00 + MO Center= 1.1D-16, -9.7D-17, 1.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.017934 1 Kr dxx 29 -0.521316 1 Kr dzz - 27 -0.496618 1 Kr dyy 18 -0.230353 1 Kr dxx - + 26 1.753717 1 Kr dxz 20 -0.396856 1 Kr dxz + 28 -0.171242 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 1.692895D+00 - MO Center= 3.9D-16, 3.6D-16, 1.4D-16, r^2= 1.7D+00 + MO Center= -3.9D-17, -1.1D-16, 4.5D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.022679 1 Kr s 24 -1.972348 1 Kr dxx 27 -1.972348 1 Kr dyy 29 -1.972348 1 Kr dzz 3 -0.929450 1 Kr s 4 -0.517247 1 Kr s 2 -0.163131 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.98E-4 3.00E-4 3.01E-4 5.02E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.20E-2 6.30E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.32 0.32 0.32 0.32 0.32 0.32 5.38E-2 0.0 0.0 0.0 +dft:xcrho 54 60 66 4.70E-2 5.05E-2 5.20E-2 5.16E-2 5.29E-2 5.44E-2 8.25E-4 0.0 0.0 0.0 +dft:tabcd 54 60 66 6.70E-2 7.25E-2 7.70E-2 6.92E-2 7.16E-2 7.54E-2 1.14E-3 0.0 0.0 0.0 +dft:ebf 54 60 66 3.80E-2 4.20E-2 4.70E-2 4.14E-2 4.21E-2 4.39E-2 6.65E-4 0.0 0.0 0.0 +dft:excf 54 60 66 2.00E-3 3.50E-3 6.00E-3 4.69E-3 4.99E-3 5.21E-3 7.89E-5 0.0 0.0 0.0 +dft:diag 7 7 7 2.00E-3 2.00E-3 2.00E-3 9.72E-4 9.73E-4 9.74E-4 1.39E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.63E-5 4.83E-5 5.01E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 0.0 0.0 0.0 7.59E-4 7.60E-4 7.62E-4 1.27E-4 0.0 0.0 0.0 +dft:diis 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.53E-3 2.53E-3 2.53E-3 4.22E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.32 0.32 0.32 0.32 0.32 0.32 5.39E-2 0.0 0.0 0.0 +dft:dgemm 49 49 49 2.00E-3 2.00E-3 2.00E-3 1.93E-3 1.98E-3 2.00E-3 4.09E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.50E-3 4.00E-3 3.69E-3 3.70E-3 3.71E-3 3.71E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.39 0.40 0.41 0.42 0.42 0.42 0.42 0.0 0.0 0.0 +dft:total 1 1 1 0.40 0.42 0.42 0.43 0.43 0.43 0.43 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.36D+02 + with a timing overhead of 1.34D-04s - Task times cpu: 5.2s wall: 5.2s - - + Task times cpu: 0.4s wall: 0.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.401500 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F T T F 0.000000 1.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6188,12 +8472,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.402 + SOGGA11-X gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -6205,7 +8489,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6220,7 +8504,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6229,18 +8513,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.40150000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X Exchange (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -6249,204 +8527,330 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 7.9 + Time prior to 1st pass: 7.9 - Time after variat. SCF: 59.6 - Time prior to 1st pass: 59.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2749.5156781801 -2.75D+03 7.80D-03 7.71D-01 60.5 - d= 0,ls=0.0,diis 2 -2749.5192541219 -3.58D-03 2.29D-03 1.95D-03 61.3 - d= 0,ls=0.0,diis 3 -2749.5193808344 -1.27D-04 9.06D-04 3.81D-04 62.2 - d= 0,ls=0.0,diis 4 -2749.5194294237 -4.86D-05 7.51D-05 2.55D-06 63.0 - d= 0,ls=0.0,diis 5 -2749.5194297720 -3.48D-07 3.54D-06 2.68D-09 63.9 + d= 0,ls=0.0,diis 1 -2749.5156781794 -2.75D+03 7.80D-03 7.71D-01 8.0 + d= 0,ls=0.0,diis 2 -2749.5192541277 -3.58D-03 2.29D-03 1.95D-03 8.1 + d= 0,ls=0.0,diis 3 -2749.5193808323 -1.27D-04 9.06D-04 3.81D-04 8.1 + d= 0,ls=0.0,diis 4 -2749.5194294231 -4.86D-05 7.51D-05 2.55D-06 8.2 + d= 0,ls=0.0,diis 5 -2749.5194297713 -3.48D-07 3.54D-06 2.68D-09 8.2 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2749.519429772012 - One electron energy = -3826.756284005088 - Coulomb energy = 1168.855297099885 - Exchange-Corr. energy = -91.618442866809 + Total DFT energy = -2749.519429771344 + One electron energy = -3826.756283860603 + Coulomb energy = 1168.855296950657 + Exchange-Corr. energy = -91.618442861397 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999985555 - Total iterative time = 4.3s - + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.605551D+00 - MO Center= -3.0D-16, -3.1D-12, 1.8D-16, r^2= 9.7D-02 + MO Center= 2.0D-16, -1.2D-16, 1.2D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.088412 1 Kr px 6 -0.449372 1 Kr px - + 10 0.740355 1 Kr py 11 0.742543 1 Kr pz + 7 -0.305670 1 Kr py 8 -0.306573 1 Kr pz + 9 0.300735 1 Kr px + Vector 9 Occ=2.000000D+00 E=-7.605551D+00 - MO Center= -6.9D-17, -3.1D-12, -5.1D-16, r^2= 9.7D-02 + MO Center= 2.8D-16, -9.1D-17, -6.7D-18, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.088412 1 Kr pz 8 -0.449372 1 Kr pz - + 11 0.791767 1 Kr pz 10 -0.626133 1 Kr py + 9 -0.413522 1 Kr px 8 -0.326896 1 Kr pz + 7 0.258511 1 Kr py 6 0.170730 1 Kr px + Vector 10 Occ=2.000000D+00 E=-3.376793D+00 - MO Center= -1.3D-17, 4.2D-12, 1.9D-17, r^2= 1.1D-01 + MO Center= 2.5D-18, 6.3D-18, -8.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.994056 1 Kr dyy 18 -0.497029 1 Kr dxx - 23 -0.497028 1 Kr dzz - + 18 0.937239 1 Kr dxx 23 -0.747494 1 Kr dzz + 21 -0.189745 1 Kr dyy + Vector 11 Occ=2.000000D+00 E=-3.376793D+00 - MO Center= -4.0D-17, 3.1D-12, -2.8D-17, r^2= 1.1D-01 + MO Center= -1.5D-16, 2.9D-17, -1.1D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.538549 1 Kr dxy 22 0.772860 1 Kr dyz - + 21 0.945770 1 Kr dyy 23 -0.615622 1 Kr dzz + 22 -0.394035 1 Kr dyz 18 -0.330148 1 Kr dxx + 20 -0.161112 1 Kr dxz + Vector 12 Occ=2.000000D+00 E=-3.376793D+00 - MO Center= 3.8D-17, 3.1D-12, -6.6D-17, r^2= 1.1D-01 + MO Center= -1.6D-18, 1.6D-17, 3.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.538549 1 Kr dyz 19 -0.772860 1 Kr dxy - + 22 1.154853 1 Kr dyz 20 -1.044625 1 Kr dxz + 19 0.722411 1 Kr dxy + Vector 13 Occ=2.000000D+00 E=-3.376793D+00 - MO Center= 6.3D-17, -1.8D-22, -1.2D-16, r^2= 1.1D-01 + MO Center= 7.0D-17, 5.2D-17, -7.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.721752 1 Kr dxz - + 22 1.206748 1 Kr dyz 20 0.904318 1 Kr dxz + 19 -0.700560 1 Kr dxy 21 0.233058 1 Kr dyy + 23 -0.212290 1 Kr dzz + Vector 14 Occ=2.000000D+00 E=-3.376793D+00 - MO Center= -2.0D-17, -3.3D-22, 2.0D-16, r^2= 1.1D-01 + MO Center= -7.2D-17, 8.1D-17, 5.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.860876 1 Kr dxx 23 -0.860876 1 Kr dzz - + 19 1.390067 1 Kr dxy 20 1.014569 1 Kr dxz + Vector 15 Occ=2.000000D+00 E=-9.330564D-01 - MO Center= 3.7D-18, 6.5D-11, 1.2D-15, r^2= 8.3D-01 + MO Center= -2.0D-16, -1.9D-16, -2.5D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.662977 1 Kr s 3 0.486256 1 Kr s 5 -0.471683 1 Kr s 2 0.171611 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-3.950454D-01 - MO Center= 2.0D-16, 1.3D-11, -5.3D-16, r^2= 1.3D+00 + MO Center= -3.9D-16, 6.1D-15, -2.4D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.863602 1 Kr pz 11 0.404253 1 Kr pz - 17 0.283559 1 Kr pz - + 12 0.835350 1 Kr px 9 0.391027 1 Kr px + 15 0.274282 1 Kr px 14 -0.221327 1 Kr pz + Vector 17 Occ=2.000000D+00 E=-3.950454D-01 - MO Center= -3.3D-16, 1.3D-11, 2.3D-16, r^2= 1.3D+00 + MO Center= 1.2D-15, 1.5D-15, -7.7D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.863602 1 Kr px 9 0.404253 1 Kr px - 15 0.283559 1 Kr px - + 14 0.662408 1 Kr pz 13 -0.549982 1 Kr py + 11 0.310074 1 Kr pz 10 -0.257447 1 Kr py + 17 0.217498 1 Kr pz 16 -0.180583 1 Kr py + Vector 18 Occ=2.000000D+00 E=-3.950454D-01 - MO Center= -1.3D-16, -2.2D-11, 4.5D-16, r^2= 1.3D+00 + MO Center= -4.8D-16, -3.9D-17, 5.1D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.868811 1 Kr py 10 0.406691 1 Kr py - 16 0.285269 1 Kr py - + 13 0.666569 1 Kr py 14 0.516781 1 Kr pz + 10 0.312021 1 Kr py 11 0.241905 1 Kr pz + 16 0.218864 1 Kr py 12 0.208461 1 Kr px + 17 0.169682 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 3.328764D-01 - MO Center= 6.1D-14, 8.3D-12, 3.1D-13, r^2= 3.6D+00 + MO Center= 1.8D-13, 1.3D-13, 4.4D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.243116 1 Kr pz 14 -1.095114 1 Kr pz - 11 -0.361343 1 Kr pz 15 0.250338 1 Kr px - 12 -0.220534 1 Kr px - + 15 0.999390 1 Kr px 12 -0.880405 1 Kr px + 16 0.742607 1 Kr py 13 -0.654194 1 Kr py + 9 -0.290498 1 Kr px 17 0.240337 1 Kr pz + 10 -0.215858 1 Kr py 14 -0.211723 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 3.328764D-01 - MO Center= -5.7D-14, 8.3D-12, 1.1D-14, r^2= 3.6D+00 + MO Center= 1.9D-13, -2.4D-13, -2.9D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.243116 1 Kr px 12 -1.095114 1 Kr px - 9 -0.361343 1 Kr px 17 -0.250338 1 Kr pz - 14 0.220534 1 Kr pz - + 16 0.999766 1 Kr py 13 -0.880736 1 Kr py + 15 -0.771146 1 Kr px 12 0.679335 1 Kr px + 10 -0.290608 1 Kr py 9 0.224153 1 Kr px + Vector 21 Occ=0.000000D+00 E= 3.328764D-01 - MO Center= -1.2D-13, 3.3D-07, -1.8D-13, r^2= 3.6D+00 + MO Center= -2.0D-14, -3.9D-14, 2.1D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.268072 1 Kr py 13 -1.117098 1 Kr py - 10 -0.368597 1 Kr py - + 17 1.239531 1 Kr pz 14 -1.091955 1 Kr pz + 11 -0.360301 1 Kr pz 16 -0.238768 1 Kr py + 13 0.210341 1 Kr py + Vector 22 Occ=0.000000D+00 E= 3.350706D-01 - MO Center= 1.1D-13, -3.3D-07, -1.4D-13, r^2= 2.8D+00 + MO Center= -3.5D-13, 1.5D-13, -2.2D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.621514 1 Kr s 4 1.893267 1 Kr s 24 -0.746324 1 Kr dxx 27 -0.746324 1 Kr dyy 29 -0.746324 1 Kr dzz 3 -0.317903 1 Kr s 2 0.189252 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.849143D-01 - MO Center= -1.3D-16, -2.9D-11, -2.5D-18, r^2= 1.2D+00 + MO Center= 6.2D-17, -1.2D-16, -1.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.019158 1 Kr dyy 24 -0.509595 1 Kr dxx - 29 -0.509563 1 Kr dzz 21 -0.226598 1 Kr dyy - + 26 0.835580 1 Kr dxz 27 0.779455 1 Kr dyy + 29 -0.743039 1 Kr dzz 25 0.308659 1 Kr dxy + 20 -0.185782 1 Kr dxz 21 -0.173303 1 Kr dyy + 23 0.165206 1 Kr dzz + Vector 24 Occ=0.000000D+00 E= 5.849143D-01 - MO Center= -1.8D-16, -2.1D-11, -6.6D-16, r^2= 1.2D+00 + MO Center= 6.6D-16, -7.5D-17, 4.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.759833 1 Kr dyz 22 -0.391278 1 Kr dyz - + 24 1.014437 1 Kr dxx 29 -0.539917 1 Kr dzz + 27 -0.474520 1 Kr dyy 18 -0.225548 1 Kr dxx + Vector 25 Occ=0.000000D+00 E= 5.849143D-01 - MO Center= -1.3D-16, -2.1D-11, 7.3D-17, r^2= 1.2D+00 + MO Center= -2.0D-15, -7.0D-15, 1.2D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.759833 1 Kr dxy 19 -0.391278 1 Kr dxy - + 28 -1.167035 1 Kr dyz 25 1.150807 1 Kr dxy + 26 -0.629656 1 Kr dxz 22 0.259477 1 Kr dyz + 19 -0.255868 1 Kr dxy + Vector 26 Occ=0.000000D+00 E= 5.849143D-01 - MO Center= 5.7D-16, -3.3D-21, -8.9D-17, r^2= 1.2D+00 + MO Center= 3.0D-16, -1.3D-15, 4.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.456670 1 Kr dxz 24 -0.498534 1 Kr dxx - 29 0.498543 1 Kr dzz 20 -0.323873 1 Kr dxz - + 28 1.263772 1 Kr dyz 25 1.215258 1 Kr dxy + 22 -0.280985 1 Kr dyz 19 -0.270198 1 Kr dxy + Vector 27 Occ=0.000000D+00 E= 5.849143D-01 - MO Center= 3.8D-16, -9.8D-21, 2.7D-17, r^2= 1.2D+00 + MO Center= -2.6D-16, 9.8D-17, 6.3D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.997077 1 Kr dxz 24 0.728327 1 Kr dxx - 29 -0.728343 1 Kr dzz 20 -0.221688 1 Kr dxz - 18 -0.161935 1 Kr dxx 23 0.161939 1 Kr dzz - + 26 1.413501 1 Kr dxz 25 0.456978 1 Kr dxy + 27 -0.447465 1 Kr dyy 29 0.425598 1 Kr dzz + 28 -0.381525 1 Kr dyz 20 -0.314275 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.881193D+00 - MO Center= 1.7D-16, -1.9D-10, 1.0D-16, r^2= 1.7D+00 + MO Center= -3.5D-16, -4.1D-17, 3.6D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.963018 1 Kr s 24 -1.958469 1 Kr dxx 27 -1.958469 1 Kr dyy 29 -1.958469 1 Kr dzz 3 -0.935629 1 Kr s 4 -0.554933 1 Kr s 2 -0.164742 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.43E-4 2.46E-4 2.47E-4 4.94E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.22E-2 6.40E-2 6.39E-2 6.39E-2 6.39E-2 6.39E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.28 0.29 0.29 0.29 0.29 0.29 5.83E-2 0.0 0.0 0.0 +dft:xcrho 45 50 55 3.90E-2 4.22E-2 4.50E-2 4.30E-2 4.42E-2 4.58E-2 8.33E-4 0.0 0.0 0.0 +dft:tabcd 45 50 55 5.30E-2 5.67E-2 6.00E-2 5.80E-2 5.96E-2 6.24E-2 1.13E-3 0.0 0.0 0.0 +dft:ebf 45 50 55 3.00E-2 3.35E-2 3.90E-2 3.44E-2 3.51E-2 3.66E-2 6.65E-4 0.0 0.0 0.0 +dft:excf 45 50 55 4.00E-3 4.75E-3 6.00E-3 3.98E-3 4.14E-3 4.32E-3 7.86E-5 0.0 0.0 0.0 +dft:diag 6 6 6 1.00E-3 1.75E-3 2.00E-3 8.28E-4 8.28E-4 8.30E-4 1.38E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.91E-5 4.07E-5 4.32E-5 8.63E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 6.50E-4 6.50E-4 6.52E-4 1.30E-4 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 0.0 0.0 2.12E-3 2.12E-3 2.13E-3 4.25E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.28 0.29 0.29 0.29 0.29 0.29 5.84E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.59E-3 1.65E-3 1.67E-3 4.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 4.00E-3 3.84E-3 3.86E-3 3.87E-3 3.87E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.36 0.36 0.36 0.37 0.37 0.37 0.37 0.0 0.0 0.0 +dft:total 1 1 1 0.37 0.37 0.38 0.38 0.38 0.38 0.38 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.81D+02 + with a timing overhead of 1.40D-04s - Task times cpu: 5.0s wall: 5.0s - - + Task times cpu: 0.4s wall: 0.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F T T F 0.000000 1.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6464,12 +8868,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + RevPBE Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -6481,7 +8884,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6496,7 +8899,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6505,17 +8908,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 revPBE Exchange (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -6524,212 +8922,323 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 8.3 + Time prior to 1st pass: 8.3 - Time after variat. SCF: 64.5 - Time prior to 1st pass: 64.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2751.2478859104 -2.75D+03 9.87D-03 6.41D-01 65.3 - d= 0,ls=0.0,diis 2 -2751.2533796595 -5.49D-03 4.00D-03 4.96D-03 66.0 - d= 0,ls=0.0,diis 3 -2751.2535284456 -1.49D-04 2.16D-03 1.76D-03 66.8 - d= 0,ls=0.0,diis 4 -2751.2537608064 -2.32D-04 2.99D-04 3.24D-05 67.5 - d= 0,ls=0.0,diis 5 -2751.2537664676 -5.66D-06 1.19D-06 4.44D-10 68.3 - d= 0,ls=0.0,diis 6 -2751.2537664677 -8.50D-11 3.20D-09 3.79D-15 69.0 + d= 0,ls=0.0,diis 1 -2751.2478856049 -2.75D+03 9.87D-03 6.41D-01 8.4 + d= 0,ls=0.0,diis 2 -2751.2533793438 -5.49D-03 4.00D-03 4.96D-03 8.4 + d= 0,ls=0.0,diis 3 -2751.2535284403 -1.49D-04 2.16D-03 1.76D-03 8.5 + d= 0,ls=0.0,diis 4 -2751.2537608059 -2.32D-04 2.99D-04 3.24D-05 8.5 + d= 0,ls=0.0,diis 5 -2751.2537664667 -5.66D-06 1.19D-06 4.43D-10 8.6 + d= 0,ls=0.0,diis 6 -2751.2537664668 -8.69D-11 2.69D-09 3.18D-15 8.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2751.253766467674 - One electron energy = -3826.597468675985 - Coulomb energy = 1168.683927620440 - Exchange-Corr. energy = -93.340225412129 + Total DFT energy = -2751.253766466798 + One electron energy = -3826.597468534002 + Coulomb energy = 1168.683927473608 + Exchange-Corr. energy = -93.340225406405 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999985711 - Total iterative time = 4.5s - + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.094390D+00 - MO Center= -9.6D-17, 1.8D-16, 1.8D-16, r^2= 9.8D-02 + MO Center= 1.5D-16, 1.4D-16, 1.1D-16, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.979988 1 Kr py 9 0.433516 1 Kr px - 7 -0.404123 1 Kr py 11 -0.199226 1 Kr pz - 6 -0.178772 1 Kr px - + 9 1.018362 1 Kr px 6 -0.419948 1 Kr px + 10 0.347015 1 Kr py 11 0.174710 1 Kr pz + Vector 9 Occ=2.000000D+00 E=-7.094390D+00 - MO Center= -1.1D-16, -1.9D-17, 9.7D-17, r^2= 9.8D-02 + MO Center= 1.2D-16, -2.0D-16, 8.4D-17, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.912400 1 Kr px 10 -0.476489 1 Kr py - 6 -0.376251 1 Kr px 11 -0.358454 1 Kr pz - 7 0.196493 1 Kr py - + 10 1.032072 1 Kr py 7 -0.425601 1 Kr py + 9 -0.350393 1 Kr px + Vector 10 Occ=2.000000D+00 E=-3.046841D+00 - MO Center= -3.6D-17, 5.3D-17, 1.5D-18, r^2= 1.1D-01 + MO Center= -5.8D-17, 1.3D-17, -3.5D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.720140 1 Kr dxy - + 18 0.870176 1 Kr dxx 23 -0.795466 1 Kr dzz + 20 -0.406221 1 Kr dxz + Vector 11 Occ=2.000000D+00 E=-3.046841D+00 - MO Center= 7.3D-17, -5.3D-17, -4.7D-17, r^2= 1.1D-01 + MO Center= 4.7D-18, 4.7D-17, 2.5D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.400195 1 Kr dxz 22 -0.999208 1 Kr dyz - + 21 0.979223 1 Kr dyy 23 -0.577075 1 Kr dzz + 18 -0.402148 1 Kr dxx 22 -0.173836 1 Kr dyz + Vector 12 Occ=2.000000D+00 E=-3.046841D+00 - MO Center= -3.7D-18, -5.2D-18, -2.2D-17, r^2= 1.1D-01 + MO Center= -3.4D-17, 3.4D-17, 8.1D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.400703 1 Kr dyz 20 0.999414 1 Kr dxz - + 22 1.245458 1 Kr dyz 20 -0.969278 1 Kr dxz + 19 0.576824 1 Kr dxy 18 -0.208378 1 Kr dxx + Vector 13 Occ=2.000000D+00 E=-3.046841D+00 - MO Center= -2.5D-17, -7.5D-17, 6.7D-17, r^2= 1.1D-01 + MO Center= -4.6D-17, -2.9D-17, -7.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.993392 1 Kr dzz 21 -0.505972 1 Kr dyy - 18 -0.487421 1 Kr dxx - + 20 1.306198 1 Kr dxz 19 0.818877 1 Kr dxy + 22 0.708573 1 Kr dyz 18 0.155333 1 Kr dxx + Vector 14 Occ=2.000000D+00 E=-3.046841D+00 - MO Center= 8.7D-17, -5.6D-17, -7.3D-19, r^2= 1.1D-01 + MO Center= -8.0D-17, -2.0D-17, 4.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.865613 1 Kr dxx 21 -0.854890 1 Kr dyy - + 19 1.398474 1 Kr dxy 22 -0.934192 1 Kr dyz + 20 -0.358538 1 Kr dxz + Vector 15 Occ=2.000000D+00 E=-7.751329D-01 - MO Center= 5.2D-17, 1.5D-16, 7.6D-17, r^2= 8.2D-01 + MO Center= -7.2D-16, 1.6D-16, -1.5D-16, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.675194 1 Kr s 3 0.481805 1 Kr s 5 -0.453654 1 Kr s 2 0.174532 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-3.021400D-01 - MO Center= 2.1D-16, -1.6D-16, -2.9D-16, r^2= 1.3D+00 + MO Center= 9.6D-16, 8.6D-16, -1.0D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.859130 1 Kr px 9 0.403366 1 Kr px - 15 0.280122 1 Kr px - + 14 0.865224 1 Kr pz 11 0.406227 1 Kr pz + 17 0.282110 1 Kr pz + Vector 17 Occ=2.000000D+00 E=-3.021400D-01 - MO Center= 4.8D-16, -3.4D-16, -3.6D-16, r^2= 1.3D+00 + MO Center= -3.6D-16, 2.9D-16, -6.3D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.718826 1 Kr py 14 0.471040 1 Kr pz - 10 0.337492 1 Kr py 16 0.234376 1 Kr py - 11 0.221155 1 Kr pz 17 0.153584 1 Kr pz - + 13 0.804206 1 Kr py 10 0.377578 1 Kr py + 12 0.332143 1 Kr px 16 0.262214 1 Kr py + 9 0.155943 1 Kr px + Vector 18 Occ=2.000000D+00 E=-3.021400D-01 - MO Center= -6.0D-16, -4.5D-16, -4.0D-16, r^2= 1.3D+00 + MO Center= 3.1D-15, -1.6D-15, 1.2D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.725671 1 Kr pz 13 -0.479703 1 Kr py - 11 0.340706 1 Kr pz 17 0.236608 1 Kr pz - 10 -0.225223 1 Kr py 16 -0.156409 1 Kr py - + 12 0.800238 1 Kr px 9 0.375716 1 Kr px + 13 -0.329188 1 Kr py 15 0.260921 1 Kr px + 10 -0.154555 1 Kr py + Vector 19 Occ=0.000000D+00 E= 2.865120D-01 - MO Center= -3.7D-15, 3.4D-15, 9.3D-14, r^2= 3.6D+00 + MO Center= -4.7D-14, -3.1D-15, 1.1D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.266766 1 Kr pz 14 -1.114586 1 Kr pz - 11 -0.368716 1 Kr pz - + 15 1.226963 1 Kr px 12 -1.079564 1 Kr px + 9 -0.357131 1 Kr px 17 -0.310539 1 Kr pz + 14 0.273233 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 2.865120D-01 - MO Center= -2.0D-15, 2.7D-16, -3.1D-17, r^2= 3.6D+00 + MO Center= -1.6D-15, 3.0D-14, 1.6D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.265634 1 Kr px 12 -1.113589 1 Kr px - 9 -0.368387 1 Kr px - + 16 1.265023 1 Kr py 13 -1.113052 1 Kr py + 10 -0.368209 1 Kr py + Vector 21 Occ=0.000000D+00 E= 2.865120D-01 - MO Center= 3.6D-16, -1.5D-14, 2.5D-16, r^2= 3.6D+00 + MO Center= 5.5D-15, -2.5D-15, 1.4D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.265634 1 Kr py 13 -1.113590 1 Kr py - 10 -0.368387 1 Kr py - + 17 1.228390 1 Kr pz 14 -1.080820 1 Kr pz + 11 -0.357546 1 Kr pz 15 0.313623 1 Kr px + 12 -0.275947 1 Kr px + Vector 22 Occ=0.000000D+00 E= 2.989411D-01 - MO Center= 4.1D-15, 1.1D-14, -9.3D-14, r^2= 2.8D+00 + MO Center= 4.4D-14, -2.6D-14, -2.9D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.527029 1 Kr s 4 1.904360 1 Kr s 24 -0.698343 1 Kr dxx 27 -0.698343 1 Kr dyy 29 -0.698343 1 Kr dzz 3 -0.305675 1 Kr s 2 0.193966 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.981594D-01 - MO Center= -9.2D-18, 1.1D-16, 2.2D-16, r^2= 1.2D+00 + MO Center= -8.8D-16, -5.4D-16, 6.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.929904 1 Kr dyy 29 -0.825104 1 Kr dzz - 21 -0.209178 1 Kr dyy 23 0.185603 1 Kr dzz - + 24 0.998718 1 Kr dxx 27 -0.670640 1 Kr dyy + 29 -0.328078 1 Kr dzz 18 -0.224657 1 Kr dxx + 21 0.150858 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 4.981594D-01 - MO Center= 6.2D-16, 2.8D-16, -3.3D-16, r^2= 1.2D+00 + MO Center= -4.4D-16, 1.5D-16, 2.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.395668 1 Kr dxy 28 -1.027437 1 Kr dyz - 19 -0.313949 1 Kr dxy 26 -0.269330 1 Kr dxz - 22 0.231118 1 Kr dyz - + 29 0.904414 1 Kr dzz 27 -0.709114 1 Kr dyy + 28 -0.630027 1 Kr dyz 23 -0.203444 1 Kr dzz + 24 -0.195299 1 Kr dxx 21 0.159512 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 4.981594D-01 - MO Center= 3.1D-16, -3.1D-17, 1.3D-16, r^2= 1.2D+00 + MO Center= -1.5D-16, 2.1D-15, -2.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.003633 1 Kr dxx 29 -0.594958 1 Kr dzz - 27 -0.408674 1 Kr dyy 28 -0.233117 1 Kr dyz - 18 -0.225763 1 Kr dxx - + 28 1.638731 1 Kr dyz 22 -0.368625 1 Kr dyz + 29 0.333230 1 Kr dzz 27 -0.293017 1 Kr dyy + Vector 26 Occ=0.000000D+00 E= 4.981594D-01 - MO Center= 3.5D-17, -3.3D-16, 9.1D-17, r^2= 1.2D+00 + MO Center= 3.5D-17, -3.6D-17, -1.7D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.396851 1 Kr dyz 25 1.065548 1 Kr dxy - 22 -0.314215 1 Kr dyz 19 -0.239690 1 Kr dxy - + 25 1.687005 1 Kr dxy 26 0.490011 1 Kr dxz + 19 -0.379484 1 Kr dxy 28 -0.163504 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 4.981594D-01 - MO Center= 5.0D-16, -6.3D-17, -2.4D-17, r^2= 1.2D+00 + MO Center= -2.3D-15, 2.5D-16, -5.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.742238 1 Kr dxz 20 -0.391909 1 Kr dxz - 28 -0.229848 1 Kr dyz 25 0.163916 1 Kr dxy - + 26 1.690865 1 Kr dxz 25 -0.498972 1 Kr dxy + 20 -0.380353 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.763420D+00 - MO Center= 1.6D-16, 2.7D-16, 8.0D-17, r^2= 1.7D+00 + MO Center= 1.1D-16, -8.5D-18, -2.3D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.047723 1 Kr s 24 -1.975388 1 Kr dxx 27 -1.975388 1 Kr dyy 29 -1.975388 1 Kr dzz 3 -0.946987 1 Kr s 4 -0.508668 1 Kr s 2 -0.160654 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.92E-4 2.94E-4 2.96E-4 4.93E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.17E-2 6.30E-2 6.38E-2 6.38E-2 6.38E-2 6.38E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.32 0.32 0.32 0.32 0.32 0.32 5.36E-2 0.0 0.0 0.0 +dft:xcrho 54 60 66 5.20E-2 5.27E-2 5.30E-2 5.10E-2 5.28E-2 5.72E-2 8.67E-4 0.0 0.0 0.0 +dft:tabcd 54 60 66 6.40E-2 6.85E-2 7.10E-2 7.04E-2 7.10E-2 7.22E-2 1.09E-3 0.0 0.0 0.0 +dft:ebf 54 60 66 4.40E-2 4.67E-2 5.00E-2 4.11E-2 4.24E-2 4.51E-2 6.83E-4 0.0 0.0 0.0 +dft:excf 54 60 66 2.00E-3 4.75E-3 9.00E-3 3.76E-3 4.10E-3 4.39E-3 6.66E-5 0.0 0.0 0.0 +dft:diag 7 7 7 0.0 0.0 0.0 9.58E-4 9.60E-4 9.62E-4 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.67E-5 4.87E-5 5.08E-5 8.46E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 0.0 0.0 0.0 7.58E-4 7.59E-4 7.61E-4 1.27E-4 0.0 0.0 0.0 +dft:diis 6 6 6 0.0 7.50E-4 1.00E-3 2.53E-3 2.53E-3 2.54E-3 4.23E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.32 0.32 0.32 0.32 0.32 0.32 5.37E-2 0.0 0.0 0.0 +dft:dgemm 49 49 49 0.0 5.00E-4 1.00E-3 1.90E-3 1.95E-3 1.97E-3 4.02E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.00E-3 4.00E-3 3.67E-3 3.69E-3 3.69E-3 3.69E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.39 0.39 0.39 0.40 0.40 0.40 0.40 0.0 0.0 0.0 +dft:total 1 1 1 0.40 0.40 0.41 0.41 0.41 0.41 0.41 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.36D+02 + with a timing overhead of 1.68D-04s - Task times cpu: 5.1s wall: 5.1s - - + Task times cpu: 0.4s wall: 0.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F T T F 0.000000 1.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6747,12 +9256,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + RPBE Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -6764,7 +9272,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6779,7 +9287,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6788,17 +9296,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 RPBE Exchange (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -6807,210 +9310,329 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 8.7 + Time prior to 1st pass: 8.7 - Time after variat. SCF: 69.6 - Time prior to 1st pass: 69.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2751.3124885969 -2.75D+03 1.01D-02 6.04D-01 70.4 - d= 0,ls=0.0,diis 2 -2751.3178382062 -5.35D-03 4.41D-03 5.44D-03 71.1 - d= 0,ls=0.0,diis 3 -2751.3179991242 -1.61D-04 2.36D-03 2.11D-03 71.9 - d= 0,ls=0.0,diis 4 -2751.3182854869 -2.86D-04 2.98D-04 3.17D-05 72.6 - d= 0,ls=0.0,diis 5 -2751.3182911064 -5.62D-06 1.16D-06 4.59D-10 73.3 - d= 0,ls=0.0,diis 6 -2751.3182911065 -9.50D-11 5.88D-09 1.18D-14 74.1 + d= 0,ls=0.0,diis 1 -2751.3124883512 -2.75D+03 1.01D-02 6.04D-01 8.8 + d= 0,ls=0.0,diis 2 -2751.3178379526 -5.35D-03 4.41D-03 5.44D-03 8.8 + d= 0,ls=0.0,diis 3 -2751.3179991196 -1.61D-04 2.36D-03 2.11D-03 8.9 + d= 0,ls=0.0,diis 4 -2751.3182854865 -2.86D-04 2.98D-04 3.17D-05 9.0 + d= 0,ls=0.0,diis 5 -2751.3182911056 -5.62D-06 1.16D-06 4.58D-10 9.0 + d= 0,ls=0.0,diis 6 -2751.3182911057 -8.46D-11 5.48D-09 1.04D-14 9.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2751.318291106521 - One electron energy = -3826.560542541919 - Coulomb energy = 1168.646143101503 - Exchange-Corr. energy = -93.403891666104 + Total DFT energy = -2751.318291105663 + One electron energy = -3826.560542431503 + Coulomb energy = 1168.646142987489 + Exchange-Corr. energy = -93.403891661650 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999985628 - Total iterative time = 4.4s - + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.095721D+00 - MO Center= -3.8D-16, 1.7D-16, 9.5D-17, r^2= 9.7D-02 + MO Center= 1.9D-16, -1.2D-16, 2.9D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.768141 1 Kr pz 9 -0.671540 1 Kr px - 10 -0.383562 1 Kr py 8 -0.316759 1 Kr pz - 6 0.276923 1 Kr px 7 0.158170 1 Kr py - + 11 0.996791 1 Kr pz 8 -0.411047 1 Kr pz + 9 -0.396170 1 Kr px 10 -0.193863 1 Kr py + 6 0.163369 1 Kr px + Vector 9 Occ=2.000000D+00 E=-7.095721D+00 - MO Center= -2.8D-16, 6.3D-17, -3.3D-17, r^2= 9.7D-02 + MO Center= -1.5D-16, 8.4D-19, 1.4D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.009527 1 Kr py 7 -0.416299 1 Kr py - 11 0.389688 1 Kr pz 8 -0.160696 1 Kr pz - + 9 1.010955 1 Kr px 6 -0.416888 1 Kr px + 11 0.406752 1 Kr pz 8 -0.167733 1 Kr pz + Vector 10 Occ=2.000000D+00 E=-3.047471D+00 - MO Center= -9.9D-19, 2.6D-17, -6.7D-18, r^2= 1.1D-01 + MO Center= -3.6D-17, 6.4D-18, -8.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.687941 1 Kr dyz 19 0.284373 1 Kr dxy - 20 0.175543 1 Kr dxz - + 18 0.986405 1 Kr dxx 21 -0.502198 1 Kr dyy + 23 -0.484207 1 Kr dzz + Vector 11 Occ=2.000000D+00 E=-3.047471D+00 - MO Center= 1.3D-16, -9.3D-18, 8.5D-17, r^2= 1.1D-01 + MO Center= -7.9D-18, 2.2D-17, -2.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.707137 1 Kr dxz 22 -0.193562 1 Kr dyz - + 22 1.637923 1 Kr dyz 20 -0.502684 1 Kr dxz + Vector 12 Occ=2.000000D+00 E=-3.047471D+00 - MO Center= 2.2D-16, -1.8D-16, -2.6D-17, r^2= 1.1D-01 + MO Center= -1.0D-16, -5.2D-17, -2.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.694080 1 Kr dxy 22 -0.272143 1 Kr dyz - + 20 1.628952 1 Kr dxz 22 0.508581 1 Kr dyz + Vector 13 Occ=2.000000D+00 E=-3.047471D+00 - MO Center= 2.1D-16, -3.6D-17, 4.0D-18, r^2= 1.1D-01 + MO Center= 2.3D-17, 4.3D-17, -1.2D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.899294 1 Kr dxx 21 -0.814837 1 Kr dyy - + 23 -0.842808 1 Kr dzz 21 0.804323 1 Kr dyy + 19 0.457591 1 Kr dxy 20 0.184218 1 Kr dxz + Vector 14 Occ=2.000000D+00 E=-3.047471D+00 - MO Center= 1.7D-17, -4.7D-17, -3.6D-17, r^2= 1.1D-01 + MO Center= -1.9D-17, 2.0D-17, -2.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.989867 1 Kr dzz 21 -0.568023 1 Kr dyy - 18 -0.421844 1 Kr dxx - + 19 1.649122 1 Kr dxy 21 -0.265128 1 Kr dyy + 23 0.194603 1 Kr dzz + Vector 15 Occ=2.000000D+00 E=-7.752790D-01 - MO Center= -1.7D-15, -5.9D-16, 7.9D-16, r^2= 8.2D-01 + MO Center= 1.1D-16, -2.5D-16, 2.7D-17, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.675676 1 Kr s 3 0.480784 1 Kr s 5 -0.451449 1 Kr s 2 0.174532 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-3.023557D-01 - MO Center= -4.9D-15, 6.8D-16, -3.7D-16, r^2= 1.3D+00 + MO Center= -5.6D-17, -5.5D-16, -2.9D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.854657 1 Kr py 10 0.401279 1 Kr py - 16 0.279707 1 Kr py - + 14 0.634503 1 Kr pz 13 -0.424832 1 Kr py + 12 0.415764 1 Kr px 11 0.297912 1 Kr pz + 17 0.207656 1 Kr pz 10 -0.199467 1 Kr py + 9 0.195210 1 Kr px + Vector 17 Occ=2.000000D+00 E=-3.023557D-01 - MO Center= -9.0D-16, -3.6D-16, -4.8D-16, r^2= 1.3D+00 + MO Center= 1.2D-17, -2.8D-16, -4.8D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.848889 1 Kr pz 11 0.398571 1 Kr pz - 17 0.277819 1 Kr pz 13 -0.154018 1 Kr py - + 13 0.757840 1 Kr py 14 0.376133 1 Kr pz + 10 0.355821 1 Kr py 16 0.248021 1 Kr py + 12 0.200346 1 Kr px 11 0.176602 1 Kr pz + Vector 18 Occ=2.000000D+00 E=-3.023557D-01 - MO Center= 1.1D-15, -2.6D-16, 1.0D-15, r^2= 1.3D+00 + MO Center= 9.4D-17, -2.6D-16, -1.5D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.860529 1 Kr px 9 0.404036 1 Kr px - 15 0.281629 1 Kr px - + 12 0.736843 1 Kr px 14 -0.460288 1 Kr pz + 9 0.345963 1 Kr px 15 0.241150 1 Kr px + 11 -0.216115 1 Kr pz 17 -0.150640 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 2.833392D-01 - MO Center= -8.7D-16, 1.9D-16, -4.1D-14, r^2= 3.6D+00 + MO Center= -1.6D-14, -1.5D-14, -2.0D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.268039 1 Kr pz 14 -1.116433 1 Kr pz - 11 -0.369337 1 Kr pz - + 15 0.942743 1 Kr px 16 0.844157 1 Kr py + 12 -0.830029 1 Kr px 13 -0.743230 1 Kr py + 9 -0.274589 1 Kr px 10 -0.245874 1 Kr py + Vector 20 Occ=0.000000D+00 E= 2.833392D-01 - MO Center= 1.1D-15, 7.3D-15, 4.5D-16, r^2= 3.6D+00 + MO Center= 7.6D-15, -8.7D-15, 3.2D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.266952 1 Kr py 13 -1.115476 1 Kr py - 10 -0.369020 1 Kr py - + 16 0.946068 1 Kr py 15 -0.843776 1 Kr px + 13 -0.832957 1 Kr py 12 0.742895 1 Kr px + 10 -0.275557 1 Kr py 9 0.245763 1 Kr px + Vector 21 Occ=0.000000D+00 E= 2.833392D-01 - MO Center= -3.4D-14, 1.5D-15, 5.6D-16, r^2= 3.6D+00 + MO Center= -3.1D-15, -9.2D-16, 4.2D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.266763 1 Kr px 12 -1.115310 1 Kr px - 9 -0.368965 1 Kr px - + 17 1.264889 1 Kr pz 14 -1.113660 1 Kr pz + 11 -0.368419 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 2.994794D-01 - MO Center= 3.4D-14, -8.4D-15, 4.0D-14, r^2= 2.8D+00 + MO Center= 1.2D-14, 2.4D-14, -4.0D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.532028 1 Kr s 4 1.903426 1 Kr s 24 -0.700743 1 Kr dxx 27 -0.700743 1 Kr dyy 29 -0.700743 1 Kr dzz 3 -0.306408 1 Kr s 2 0.193618 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.978254D-01 - MO Center= 3.1D-16, -6.0D-16, -9.6D-17, r^2= 1.2D+00 + MO Center= 2.5D-16, 3.2D-16, 1.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.997173 1 Kr dzz 27 -0.644993 1 Kr dyy - 24 -0.352180 1 Kr dxx 23 -0.224238 1 Kr dzz - 25 0.195991 1 Kr dxy - + 29 -0.805988 1 Kr dzz 27 0.800113 1 Kr dyy + 28 -0.577195 1 Kr dyz 26 -0.401287 1 Kr dxz + 25 0.204283 1 Kr dxy 23 0.181246 1 Kr dzz + 21 -0.179925 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 4.978254D-01 - MO Center= 3.5D-16, -3.0D-16, -1.5D-18, r^2= 1.2D+00 + MO Center= -7.3D-16, -1.2D-16, 3.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.952329 1 Kr dxx 27 -0.786673 1 Kr dyy - 18 -0.214154 1 Kr dxx 21 0.176902 1 Kr dyy - 29 -0.165656 1 Kr dzz - + 24 0.997541 1 Kr dxx 27 -0.574515 1 Kr dyy + 29 -0.423026 1 Kr dzz 26 -0.252802 1 Kr dxz + 18 -0.224321 1 Kr dxx 28 -0.207196 1 Kr dyz + Vector 25 Occ=0.000000D+00 E= 4.978254D-01 - MO Center= 2.6D-15, 2.9D-16, -1.3D-16, r^2= 1.2D+00 + MO Center= 4.1D-16, 6.4D-16, 3.5D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.607317 1 Kr dxz 25 0.605864 1 Kr dxy - 28 0.384845 1 Kr dyz 20 -0.361444 1 Kr dxz - + 28 1.242724 1 Kr dyz 26 0.987194 1 Kr dxz + 29 -0.444824 1 Kr dzz 22 -0.279457 1 Kr dyz + 27 0.240988 1 Kr dyy 20 -0.221994 1 Kr dxz + 24 0.203836 1 Kr dxx + Vector 26 Occ=0.000000D+00 E= 4.978254D-01 - MO Center= 2.1D-17, 2.2D-16, -3.6D-17, r^2= 1.2D+00 + MO Center= -2.1D-16, -1.7D-16, -1.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.714843 1 Kr dyz 22 -0.385624 1 Kr dyz - 26 -0.308093 1 Kr dxz 25 -0.279897 1 Kr dxy - + 25 1.528812 1 Kr dxy 26 0.700272 1 Kr dxz + 28 -0.498442 1 Kr dyz 19 -0.343790 1 Kr dxy + 20 -0.157473 1 Kr dxz + Vector 27 Occ=0.000000D+00 E= 4.978254D-01 - MO Center= 2.2D-15, 4.8D-16, 3.4D-17, r^2= 1.2D+00 + MO Center= -7.5D-17, 1.5D-17, -3.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.620035 1 Kr dxy 26 -0.658085 1 Kr dxz - 19 -0.364304 1 Kr dxy - + 26 1.194030 1 Kr dxz 28 -0.972978 1 Kr dyz + 25 -0.856957 1 Kr dxy 20 -0.268506 1 Kr dxz + 22 0.218798 1 Kr dyz 19 0.192708 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 1.762021D+00 - MO Center= 1.9D-17, -1.9D-16, 1.9D-16, r^2= 1.7D+00 + MO Center= -1.1D-16, 1.4D-16, -9.9D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.043824 1 Kr s 24 -1.974646 1 Kr dxx 27 -1.974646 1 Kr dyy 29 -1.974646 1 Kr dzz 3 -0.945965 1 Kr s 4 -0.511314 1 Kr s 2 -0.160971 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.94E-4 2.97E-4 2.99E-4 4.99E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.17E-2 6.30E-2 6.38E-2 6.38E-2 6.38E-2 6.38E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.32 0.32 0.32 0.32 0.32 0.32 5.38E-2 0.0 0.0 0.0 +dft:xcrho 48 60 72 5.20E-2 5.47E-2 5.70E-2 5.01E-2 5.27E-2 5.48E-2 7.61E-4 0.0 0.0 0.0 +dft:tabcd 48 60 72 6.90E-2 7.12E-2 7.40E-2 6.97E-2 7.13E-2 7.46E-2 1.04E-3 0.0 0.0 0.0 +dft:ebf 48 60 72 4.10E-2 4.35E-2 4.60E-2 4.10E-2 4.23E-2 4.42E-2 6.13E-4 0.0 0.0 0.0 +dft:excf 48 60 72 1.00E-3 3.00E-3 7.00E-3 5.03E-3 5.30E-3 5.49E-3 7.62E-5 0.0 0.0 0.0 +dft:diag 7 7 7 2.00E-3 2.00E-3 2.00E-3 9.87E-4 9.89E-4 9.91E-4 1.42E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.46E-5 4.63E-5 4.84E-5 8.07E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 2.00E-3 2.00E-3 2.00E-3 7.73E-4 7.74E-4 7.76E-4 1.29E-4 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.00E-3 2.00E-3 2.54E-3 2.54E-3 2.55E-3 4.25E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.32 0.32 0.32 0.32 0.32 0.32 5.39E-2 0.0 0.0 0.0 +dft:dgemm 49 49 49 3.00E-3 3.00E-3 3.00E-3 1.91E-3 1.96E-3 1.98E-3 4.04E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 3.77E-3 3.78E-3 3.79E-3 3.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.39 0.39 0.39 0.40 0.40 0.40 0.40 0.0 0.0 0.0 +dft:total 1 1 1 0.40 0.40 0.41 0.41 0.41 0.41 0.41 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.36D+02 + with a timing overhead of 1.68D-04s - Task times cpu: 5.1s wall: 5.1s - - + Task times cpu: 0.4s wall: 0.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F T T F 0.000000 1.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7028,12 +9650,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PKZB metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -7045,7 +9666,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7060,7 +9681,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7069,17 +9690,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PKZB Exchange (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -7088,214 +9704,334 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 9.1 + Time prior to 1st pass: 9.1 - Time after variat. SCF: 74.7 - Time prior to 1st pass: 74.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2749.9443198090 -2.75D+03 8.91D-03 6.74D-01 75.5 - d= 0,ls=0.0,diis 2 -2749.9492646330 -4.94D-03 3.57D-03 4.85D-03 76.4 - d= 0,ls=0.0,diis 3 -2749.9494314205 -1.67D-04 1.88D-03 1.38D-03 77.2 - d= 0,ls=0.0,diis 4 -2749.9496048985 -1.73D-04 2.82D-04 2.97D-05 78.0 - d= 0,ls=0.0,diis 5 -2749.9496100069 -5.11D-06 4.64D-07 9.57D-11 78.8 - d= 0,ls=0.0,diis 6 -2749.9496100070 -1.59D-11 5.51D-09 1.11D-14 79.6 + d= 0,ls=0.0,diis 1 -2749.9443195633 -2.75D+03 8.91D-03 6.74D-01 9.2 + d= 0,ls=0.0,diis 2 -2749.9492643852 -4.94D-03 3.57D-03 4.85D-03 9.3 + d= 0,ls=0.0,diis 3 -2749.9494314154 -1.67D-04 1.88D-03 1.37D-03 9.3 + d= 0,ls=0.0,diis 4 -2749.9496048978 -1.73D-04 2.82D-04 2.97D-05 9.4 + d= 0,ls=0.0,diis 5 -2749.9496100061 -5.11D-06 4.64D-07 9.57D-11 9.5 + d= 0,ls=0.0,diis 6 -2749.9496100061 -1.55D-11 5.12D-09 9.81D-15 9.5 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2749.949610006963 - One electron energy = -3826.599400991301 - Coulomb energy = 1168.684892570859 - Exchange-Corr. energy = -92.035101586521 + Total DFT energy = -2749.949610006102 + One electron energy = -3826.599400888777 + Coulomb energy = 1168.684892465056 + Exchange-Corr. energy = -92.035101582381 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999986059 - Total iterative time = 4.9s - + Total iterative time = 0.4s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.094049D+00 - MO Center= -3.8D-17, -3.2D-17, 6.7D-17, r^2= 9.7D-02 + MO Center= -2.1D-16, -1.4D-16, 2.8D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.084891 1 Kr px 6 -0.447586 1 Kr px - + 9 0.994041 1 Kr px 6 -0.410104 1 Kr px + 10 -0.385481 1 Kr py 11 -0.226571 1 Kr pz + 7 0.159035 1 Kr py + Vector 9 Occ=2.000000D+00 E=-7.094049D+00 - MO Center= 1.2D-16, -3.2D-17, 3.7D-17, r^2= 9.7D-02 + MO Center= 6.0D-17, -5.5D-16, 2.6D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.085493 1 Kr py 7 -0.447834 1 Kr py - + 11 -0.793936 1 Kr pz 10 0.739280 1 Kr py + 8 0.327548 1 Kr pz 7 -0.305000 1 Kr py + Vector 10 Occ=2.000000D+00 E=-3.036777D+00 - MO Center= 2.0D-16, 4.3D-17, -9.1D-17, r^2= 1.1D-01 + MO Center= -7.8D-17, 7.7D-17, -9.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.659476 1 Kr dxz 22 0.357867 1 Kr dyz - 19 -0.279162 1 Kr dxy - + 20 1.438144 1 Kr dxz 22 -0.818457 1 Kr dyz + 19 -0.368674 1 Kr dxy 21 0.156505 1 Kr dyy + Vector 11 Occ=2.000000D+00 E=-3.036777D+00 - MO Center= -6.5D-17, -1.6D-17, 3.6D-18, r^2= 1.1D-01 + MO Center= 2.9D-17, -2.0D-17, -6.0D-19, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.681164 1 Kr dxy 20 0.320649 1 Kr dxz - 22 -0.176115 1 Kr dyz - + 22 1.009456 1 Kr dyz 18 -0.726783 1 Kr dxx + 20 0.473782 1 Kr dxz 23 0.444908 1 Kr dzz + 19 0.324937 1 Kr dxy 21 0.281875 1 Kr dyy + Vector 12 Occ=2.000000D+00 E=-3.036777D+00 - MO Center= -2.6D-17, 5.3D-17, -9.4D-17, r^2= 1.1D-01 + MO Center= 1.0D-16, 7.1D-17, -4.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.673551 1 Kr dyz 20 -0.321090 1 Kr dxz - 19 0.236569 1 Kr dxy - + 22 1.082023 1 Kr dyz 20 0.740570 1 Kr dxz + 18 0.630871 1 Kr dxx 23 -0.407064 1 Kr dzz + 21 -0.223807 1 Kr dyy + Vector 13 Occ=2.000000D+00 E=-3.036777D+00 - MO Center= -2.9D-17, 3.9D-17, -6.8D-17, r^2= 1.1D-01 + MO Center= 3.3D-17, 2.4D-17, 1.0D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.992802 1 Kr dzz 21 -0.522991 1 Kr dyy - 18 -0.469811 1 Kr dxx - + 21 0.904735 1 Kr dyy 23 -0.747675 1 Kr dzz + 19 -0.279490 1 Kr dxy 20 -0.245155 1 Kr dxz + 18 -0.157060 1 Kr dxx + Vector 14 Occ=2.000000D+00 E=-3.036777D+00 - MO Center= 9.9D-17, -8.3D-17, -5.3D-19, r^2= 1.1D-01 + MO Center= -6.4D-17, 7.5D-17, 3.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.875131 1 Kr dxx 21 -0.844448 1 Kr dyy - + 19 1.620857 1 Kr dxy 22 -0.288149 1 Kr dyz + 23 -0.252233 1 Kr dzz 20 0.242909 1 Kr dxz + Vector 15 Occ=2.000000D+00 E=-7.755936D-01 - MO Center= -8.9D-17, 6.8D-17, 2.2D-16, r^2= 8.3D-01 + MO Center= 1.4D-16, -2.2D-16, -5.6D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.666763 1 Kr s 3 0.478760 1 Kr s 5 -0.449161 1 Kr s 2 0.172999 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-3.012297D-01 - MO Center= -1.8D-16, 5.5D-17, 2.6D-16, r^2= 1.3D+00 + MO Center= 1.6D-16, -1.9D-16, -1.8D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.719193 1 Kr pz 12 0.457753 1 Kr px - 11 0.337305 1 Kr pz 17 0.230808 1 Kr pz - 9 0.214689 1 Kr px 13 0.189083 1 Kr py - + 13 0.687460 1 Kr py 14 -0.498408 1 Kr pz + 10 0.322423 1 Kr py 11 -0.233756 1 Kr pz + 16 0.220624 1 Kr py 12 -0.203757 1 Kr px + 17 -0.159952 1 Kr pz + Vector 17 Occ=2.000000D+00 E=-3.012297D-01 - MO Center= 5.7D-17, -2.9D-15, 1.0D-15, r^2= 1.3D+00 + MO Center= 8.9D-17, 5.2D-16, 7.1D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.665956 1 Kr px 13 -0.480028 1 Kr py - 9 0.312337 1 Kr px 14 -0.297665 1 Kr pz - 10 -0.225136 1 Kr py 15 0.213723 1 Kr px - 16 -0.154054 1 Kr py - + 14 0.660617 1 Kr pz 13 0.536741 1 Kr py + 11 0.309833 1 Kr pz 10 0.251735 1 Kr py + 17 0.212010 1 Kr pz 12 0.194994 1 Kr px + 16 0.172254 1 Kr py + Vector 18 Occ=2.000000D+00 E=-3.012297D-01 - MO Center= -1.6D-15, 2.7D-16, -8.6D-17, r^2= 1.3D+00 + MO Center= -1.1D-15, -3.1D-15, 6.6D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.704521 1 Kr py 14 -0.395836 1 Kr pz - 10 0.330424 1 Kr py 12 0.330898 1 Kr px - 16 0.226099 1 Kr py 11 -0.185649 1 Kr pz - 9 0.155193 1 Kr px - + 12 0.826432 1 Kr px 9 0.387601 1 Kr px + 14 -0.278754 1 Kr pz 15 0.265224 1 Kr px + Vector 19 Occ=0.000000D+00 E= 3.063757D-01 - MO Center= -3.3D-14, -1.7D-16, 1.4D-15, r^2= 3.6D+00 + MO Center= -3.6D-15, 1.8D-16, -2.7D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.268611 1 Kr px 12 -1.113139 1 Kr px - 9 -0.367847 1 Kr px - + 15 1.265342 1 Kr px 12 -1.110271 1 Kr px + 9 -0.366899 1 Kr px + Vector 20 Occ=0.000000D+00 E= 3.063757D-01 - MO Center= -1.2D-15, -3.3D-15, -5.0D-14, r^2= 3.6D+00 + MO Center= 1.6D-15, -2.4D-14, -1.3D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.266531 1 Kr pz 14 -1.111313 1 Kr pz - 11 -0.367244 1 Kr pz - + 16 1.119328 1 Kr py 13 -0.982151 1 Kr py + 17 0.594952 1 Kr pz 14 -0.522039 1 Kr pz + 10 -0.324561 1 Kr py 11 -0.172513 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 3.063757D-01 - MO Center= 3.7D-16, -2.7D-14, 1.4D-15, r^2= 3.6D+00 + MO Center= 4.8D-16, 3.8D-15, -7.2D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.267015 1 Kr py 13 -1.111738 1 Kr py - 10 -0.367384 1 Kr py - + 17 1.116925 1 Kr pz 14 -0.980043 1 Kr pz + 16 -0.597963 1 Kr py 13 0.524680 1 Kr py + 11 -0.323864 1 Kr pz 10 0.173386 1 Kr py + Vector 22 Occ=0.000000D+00 E= 3.232008D-01 - MO Center= 3.4D-14, 3.0D-14, 4.7D-14, r^2= 2.7D+00 + MO Center= 1.8D-15, 2.0D-14, 2.0D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.508481 1 Kr s 4 1.908148 1 Kr s 24 -0.690135 1 Kr dxx 27 -0.690135 1 Kr dyy 29 -0.690135 1 Kr dzz 3 -0.297746 1 Kr s 2 0.194765 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.065976D-01 - MO Center= -1.2D-15, 2.2D-15, 1.3D-16, r^2= 1.2D+00 + MO Center= -3.7D-16, -3.7D-16, -3.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.760550 1 Kr dxy 19 -0.396733 1 Kr dxy - + 25 1.335544 1 Kr dxy 28 1.124685 1 Kr dyz + 19 -0.300960 1 Kr dxy 22 -0.253444 1 Kr dyz + Vector 24 Occ=0.000000D+00 E= 5.065976D-01 - MO Center= 1.6D-16, 2.4D-16, -3.0D-16, r^2= 1.2D+00 + MO Center= -7.9D-16, 1.6D-16, -3.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.396173 1 Kr dxz 28 0.818797 1 Kr dyz - 27 -0.386994 1 Kr dyy 20 -0.314623 1 Kr dxz - 29 0.287893 1 Kr dzz 22 -0.184513 1 Kr dyz - + 29 -0.866133 1 Kr dzz 24 0.834665 1 Kr dxx + 28 0.421828 1 Kr dyz 23 0.195180 1 Kr dzz + 25 -0.195342 1 Kr dxy 18 -0.188089 1 Kr dxx + Vector 25 Occ=0.000000D+00 E= 5.065976D-01 - MO Center= 2.1D-19, -7.2D-17, -2.3D-17, r^2= 1.2D+00 + MO Center= 1.7D-15, 9.3D-16, -2.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.143884 1 Kr dyz 29 -0.678042 1 Kr dzz - 27 0.665090 1 Kr dyy 22 -0.257770 1 Kr dyz - 23 0.152794 1 Kr dzz - + 27 0.929504 1 Kr dyy 24 -0.565089 1 Kr dxx + 25 -0.547207 1 Kr dxy 28 0.377132 1 Kr dyz + 29 -0.364415 1 Kr dzz 21 -0.209460 1 Kr dyy + 26 -0.204014 1 Kr dxz + Vector 26 Occ=0.000000D+00 E= 5.065976D-01 - MO Center= 1.8D-15, 5.2D-16, -2.1D-16, r^2= 1.2D+00 + MO Center= -5.0D-16, 6.2D-16, 7.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.013658 1 Kr dxx 29 -0.540684 1 Kr dzz - 27 -0.472974 1 Kr dyy 18 -0.228424 1 Kr dxx - + 26 1.373243 1 Kr dxz 28 -0.800060 1 Kr dyz + 25 0.497169 1 Kr dxy 27 0.319811 1 Kr dyy + 20 -0.309455 1 Kr dxz 29 -0.254219 1 Kr dzz + 22 0.180291 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 5.065976D-01 - MO Center= 4.7D-16, -4.8D-16, -1.2D-15, r^2= 1.2D+00 + MO Center= 6.4D-16, 1.4D-15, -1.5D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.069114 1 Kr dxz 28 -1.059558 1 Kr dyz - 27 0.471476 1 Kr dyy 29 -0.449160 1 Kr dzz - 20 -0.240921 1 Kr dxz 22 0.238767 1 Kr dyz - + 26 1.082244 1 Kr dxz 28 0.943560 1 Kr dyz + 25 -0.864313 1 Kr dxy 29 0.301166 1 Kr dzz + 20 -0.243880 1 Kr dxz 27 -0.243841 1 Kr dyy + 22 -0.212628 1 Kr dyz 19 0.194770 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 1.799785D+00 - MO Center= 1.6D-16, 4.7D-18, 2.7D-16, r^2= 1.7D+00 + MO Center= -1.6D-17, 1.6D-16, -3.6D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.063880 1 Kr s 24 -1.977814 1 Kr dxx 27 -1.977814 1 Kr dyy 29 -1.977814 1 Kr dzz 3 -0.954542 1 Kr s 4 -0.501961 1 Kr s 2 -0.159693 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.92E-4 2.94E-4 2.96E-4 4.94E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.90E-2 6.20E-2 6.30E-2 6.42E-2 6.42E-2 6.42E-2 6.42E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.39 0.39 0.39 0.39 0.39 0.39 6.57E-2 0.0 0.0 0.0 +dft:xcrho 54 60 66 0.11 0.12 0.12 0.12 0.12 0.12 1.85E-3 0.0 0.0 0.0 +dft:tabcd 54 60 66 6.90E-2 7.40E-2 7.90E-2 7.00E-2 7.42E-2 7.84E-2 1.19E-3 0.0 0.0 0.0 +dft:ebf 54 60 66 4.10E-2 4.30E-2 4.50E-2 4.11E-2 4.23E-2 4.34E-2 6.58E-4 0.0 0.0 0.0 +dft:excf 54 60 66 4.00E-3 6.75E-3 1.10E-2 6.78E-3 7.29E-3 7.68E-3 1.16E-4 0.0 0.0 0.0 +dft:diag 7 7 7 0.0 0.0 0.0 9.60E-4 9.61E-4 9.63E-4 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.43E-5 4.77E-5 5.13E-5 8.54E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 0.0 0.0 0.0 7.60E-4 7.61E-4 7.63E-4 1.27E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 2.56E-3 2.56E-3 2.57E-3 4.28E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.39 0.39 0.39 0.40 0.40 0.40 6.58E-2 0.0 0.0 0.0 +dft:dgemm 49 49 49 3.00E-3 3.00E-3 3.00E-3 1.91E-3 1.96E-3 1.98E-3 4.04E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.50E-3 4.00E-3 3.88E-3 3.89E-3 3.90E-3 3.90E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.46 0.46 0.47 0.47 0.47 0.47 0.47 0.0 0.0 0.0 +dft:total 1 1 1 0.47 0.47 0.48 0.49 0.49 0.49 0.49 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.36D+02 + with a timing overhead of 1.34D-04s - Task times cpu: 5.6s wall: 5.6s - - + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 1.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7313,12 +10049,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + TPSS metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -7330,7 +10065,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7345,7 +10080,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7354,17 +10089,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 TPSS Exchange (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -7373,212 +10103,326 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 9.6 + Time prior to 1st pass: 9.6 - Time after variat. SCF: 80.3 - Time prior to 1st pass: 80.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2751.3641034344 -2.75D+03 8.99D-03 2.67D-01 81.1 - d= 0,ls=0.0,diis 2 -2751.3693946103 -5.29D-03 3.66D-03 5.49D-03 82.0 - d= 0,ls=0.0,diis 3 -2751.3696271677 -2.33D-04 1.81D-03 1.22D-03 82.8 - d= 0,ls=0.0,diis 4 -2751.3697875667 -1.60D-04 2.62D-04 2.58D-05 83.6 - d= 0,ls=0.0,diis 5 -2751.3697919882 -4.42D-06 2.11D-07 4.43D-11 84.5 - d= 0,ls=0.0,diis 6 -2751.3697919882 -1.09D-11 1.97D-09 3.45D-15 85.3 + d= 0,ls=0.0,diis 1 -2751.3641031887 -2.75D+03 8.99D-03 2.67D-01 9.7 + d= 0,ls=0.0,diis 2 -2751.3693943606 -5.29D-03 3.66D-03 5.49D-03 9.8 + d= 0,ls=0.0,diis 3 -2751.3696271612 -2.33D-04 1.81D-03 1.22D-03 9.8 + d= 0,ls=0.0,diis 4 -2751.3697875660 -1.60D-04 2.62D-04 2.58D-05 9.9 + d= 0,ls=0.0,diis 5 -2751.3697919873 -4.42D-06 2.11D-07 4.44D-11 10.0 + d= 0,ls=0.0,diis 6 -2751.3697919873 1.36D-12 1.73D-09 3.39D-15 10.0 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2751.369791988176 - One electron energy = -3826.526810659397 - Coulomb energy = 1168.612707024904 - Exchange-Corr. energy = -93.455688353683 + Total DFT energy = -2751.369791987298 + One electron energy = -3826.526810580109 + Coulomb energy = 1168.612706943243 + Exchange-Corr. energy = -93.455688350432 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999985935 - Total iterative time = 5.1s - + Total iterative time = 0.4s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.129218D+00 - MO Center= 3.6D-17, -1.1D-16, 1.2D-16, r^2= 9.8D-02 + MO Center= 4.6D-17, -2.6D-16, -6.4D-17, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.844314 1 Kr pz 10 0.625086 1 Kr py - 8 -0.348160 1 Kr pz 9 0.290203 1 Kr px - 7 -0.257759 1 Kr py - + 9 0.744652 1 Kr px 11 -0.583527 1 Kr pz + 10 -0.541115 1 Kr py 6 -0.307064 1 Kr px + 8 0.240623 1 Kr pz 7 0.223133 1 Kr py + Vector 9 Occ=2.000000D+00 E=-7.129218D+00 - MO Center= 1.4D-16, -1.8D-16, 7.9D-17, r^2= 9.8D-02 + MO Center= -1.0D-16, 8.2D-18, -6.8D-17, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.880277 1 Kr py 11 -0.523735 1 Kr pz - 9 -0.372330 1 Kr px 7 -0.362990 1 Kr py - 8 0.215967 1 Kr pz 6 0.153534 1 Kr px - + 11 0.897333 1 Kr pz 9 0.602995 1 Kr px + 8 -0.370023 1 Kr pz 6 -0.248650 1 Kr px + Vector 10 Occ=2.000000D+00 E=-3.046541D+00 - MO Center= -2.0D-17, 7.7D-17, -7.7D-17, r^2= 1.1D-01 + MO Center= 1.3D-16, -7.7D-17, 1.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.659391 1 Kr dyz 19 0.449899 1 Kr dxy - + 18 0.989884 1 Kr dxx 21 -0.559176 1 Kr dyy + 23 -0.430708 1 Kr dzz + Vector 11 Occ=2.000000D+00 E=-3.046541D+00 - MO Center= -1.4D-16, -3.1D-17, 4.2D-17, r^2= 1.1D-01 + MO Center= -3.2D-17, -1.4D-16, -1.2D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.658851 1 Kr dxy 22 -0.450288 1 Kr dyz - + 23 -0.887583 1 Kr dzz 21 0.816905 1 Kr dyy + 22 0.160847 1 Kr dyz + Vector 12 Occ=2.000000D+00 E=-3.046541D+00 - MO Center= -1.6D-17, 1.3D-18, -3.6D-17, r^2= 1.1D-01 + MO Center= -1.7D-17, 3.1D-17, 1.4D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.717157 1 Kr dxz - + 22 1.624247 1 Kr dyz 20 -0.520900 1 Kr dxz + Vector 13 Occ=2.000000D+00 E=-3.046541D+00 - MO Center= 2.8D-17, -1.7D-18, -7.9D-17, r^2= 1.1D-01 + MO Center= 5.1D-17, 2.2D-17, 1.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.875510 1 Kr dzz 18 0.842188 1 Kr dxx - + 20 1.590156 1 Kr dxz 22 0.483523 1 Kr dyz + 19 -0.439033 1 Kr dxy + Vector 14 Occ=2.000000D+00 E=-3.046541D+00 - MO Center= 7.1D-17, 1.0D-17, 7.7D-17, r^2= 1.1D-01 + MO Center= -9.3D-17, -1.3D-17, -1.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.991996 1 Kr dyy 18 -0.523590 1 Kr dxx - 23 -0.468406 1 Kr dzz - + 19 1.657636 1 Kr dxy 20 0.385584 1 Kr dxz + 22 0.243135 1 Kr dyz + Vector 15 Occ=2.000000D+00 E=-7.896673D-01 - MO Center= -2.6D-16, 1.2D-16, -1.3D-17, r^2= 8.3D-01 + MO Center= -1.4D-16, 1.5D-16, -8.6D-17, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.669558 1 Kr s 3 0.482339 1 Kr s 5 -0.452589 1 Kr s 2 0.172998 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-3.095219D-01 - MO Center= 3.6D-16, -4.2D-17, 1.1D-15, r^2= 1.3D+00 + MO Center= -5.3D-16, -5.2D-16, -1.7D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.832021 1 Kr py 10 0.390577 1 Kr py - 16 0.268546 1 Kr py 12 0.246330 1 Kr px - + 14 0.780092 1 Kr pz 11 0.366200 1 Kr pz + 12 0.361324 1 Kr px 17 0.251785 1 Kr pz + 9 0.169617 1 Kr px + Vector 17 Occ=2.000000D+00 E=-3.095219D-01 - MO Center= 4.2D-16, -9.1D-16, 2.7D-17, r^2= 1.3D+00 + MO Center= -1.8D-16, 2.1D-16, 8.4D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.817966 1 Kr px 9 0.383979 1 Kr px - 15 0.264009 1 Kr px 13 -0.258694 1 Kr py - 14 0.156920 1 Kr pz - + 12 0.790088 1 Kr px 9 0.370892 1 Kr px + 14 -0.337970 1 Kr pz 15 0.255012 1 Kr px + 11 -0.158654 1 Kr pz + Vector 18 Occ=2.000000D+00 E=-3.095219D-01 - MO Center= -1.4D-15, -3.4D-15, -2.5D-15, r^2= 1.3D+00 + MO Center= -2.0D-15, 8.2D-16, 4.5D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.853412 1 Kr pz 11 0.400619 1 Kr pz - 17 0.275450 1 Kr pz 12 -0.175693 1 Kr px - + 13 0.846728 1 Kr py 10 0.397481 1 Kr py + 16 0.273293 1 Kr py 14 -0.194544 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 2.956569D-01 - MO Center= -2.9D-16, 2.1D-15, -1.8D-14, r^2= 3.6D+00 + MO Center= 8.1D-15, 2.9D-15, -2.2D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.262999 1 Kr pz 14 -1.109312 1 Kr pz - 11 -0.366787 1 Kr pz - + 15 1.160965 1 Kr px 12 -1.019694 1 Kr px + 16 0.412378 1 Kr py 13 -0.362198 1 Kr py + 9 -0.337155 1 Kr px 17 -0.303739 1 Kr pz + 14 0.266779 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 2.956569D-01 - MO Center= -1.2D-16, 3.3D-14, 3.1D-15, r^2= 3.6D+00 + MO Center= -1.5D-15, 3.6D-15, -1.9D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.263071 1 Kr py 13 -1.109375 1 Kr py - 10 -0.366808 1 Kr py - + 16 1.075586 1 Kr py 13 -0.944704 1 Kr py + 15 -0.500005 1 Kr px 17 -0.450846 1 Kr pz + 12 0.439162 1 Kr px 14 0.395985 1 Kr pz + 10 -0.312361 1 Kr py + Vector 21 Occ=0.000000D+00 E= 2.956569D-01 - MO Center= -9.0D-15, 6.7D-17, 7.4D-17, r^2= 3.6D+00 + MO Center= -7.9D-15, -3.7D-14, -8.1D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.268832 1 Kr px 12 -1.114435 1 Kr px - 9 -0.368481 1 Kr px - + 17 1.146574 1 Kr pz 14 -1.007054 1 Kr pz + 16 0.532176 1 Kr py 13 -0.467418 1 Kr py + 11 -0.332976 1 Kr pz 10 -0.154549 1 Kr py + Vector 22 Occ=0.000000D+00 E= 3.075013D-01 - MO Center= 9.0D-15, -3.4D-14, 1.5D-14, r^2= 2.8D+00 + MO Center= 1.7D-15, 3.0D-14, 8.4D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.531491 1 Kr s 4 1.904493 1 Kr s 24 -0.701081 1 Kr dxx 27 -0.701081 1 Kr dyy 29 -0.701081 1 Kr dzz 3 -0.303567 1 Kr s 2 0.193540 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.063842D-01 - MO Center= -6.1D-16, 1.0D-16, 2.4D-16, r^2= 1.2D+00 + MO Center= -6.0D-17, -1.7D-17, 1.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.725291 1 Kr dxy 19 -0.390370 1 Kr dxy - 29 0.195900 1 Kr dzz 24 -0.160513 1 Kr dxx - + 26 1.727112 1 Kr dxz 20 -0.390782 1 Kr dxz + 28 0.362234 1 Kr dyz + Vector 24 Occ=0.000000D+00 E= 5.063842D-01 - MO Center= -6.7D-18, 1.1D-16, 1.5D-15, r^2= 1.2D+00 + MO Center= -4.2D-17, 7.7D-16, 3.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.991000 1 Kr dxx 29 -0.629086 1 Kr dzz - 27 -0.361914 1 Kr dyy 25 0.311908 1 Kr dxy - 18 -0.224227 1 Kr dxx - + 28 1.675985 1 Kr dyz 22 -0.379214 1 Kr dyz + 26 -0.355275 1 Kr dxz 25 0.334160 1 Kr dxy + Vector 25 Occ=0.000000D+00 E= 5.063842D-01 - MO Center= 7.2D-17, 8.4D-16, 1.7D-15, r^2= 1.2D+00 + MO Center= 7.1D-16, -1.0D-15, 1.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.941002 1 Kr dyy 29 -0.769589 1 Kr dzz - 28 -0.258495 1 Kr dyz 21 -0.212914 1 Kr dyy - 25 0.184315 1 Kr dxy 23 0.174130 1 Kr dzz - 24 -0.171413 1 Kr dxx - + 27 1.006848 1 Kr dyy 29 -0.532379 1 Kr dzz + 24 -0.474469 1 Kr dxx 28 0.262064 1 Kr dyz + 21 -0.227812 1 Kr dyy + Vector 26 Occ=0.000000D+00 E= 5.063842D-01 - MO Center= 3.5D-16, 3.1D-15, -1.9D-15, r^2= 1.2D+00 + MO Center= -2.7D-16, -6.1D-18, 4.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.734705 1 Kr dyz 22 -0.392500 1 Kr dyz - 26 0.196649 1 Kr dxz - + 24 0.887381 1 Kr dxx 29 -0.856499 1 Kr dzz + 25 0.263926 1 Kr dxy 18 -0.200781 1 Kr dxx + 23 0.193794 1 Kr dzz + Vector 27 Occ=0.000000D+00 E= 5.063842D-01 - MO Center= 9.4D-16, -9.7D-17, 1.7D-16, r^2= 1.2D+00 + MO Center= 1.9D-15, 6.6D-16, -3.2D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.751874 1 Kr dxz 20 -0.396384 1 Kr dxz - 28 -0.195788 1 Kr dyz - + 25 1.712829 1 Kr dxy 19 -0.387550 1 Kr dxy + 28 -0.324748 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 1.791582D+00 - MO Center= -5.0D-17, -2.9D-16, -8.4D-17, r^2= 1.7D+00 + MO Center= -3.6D-17, 5.6D-17, 2.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.045097 1 Kr s 24 -1.975089 1 Kr dxx 27 -1.975089 1 Kr dyy 29 -1.975089 1 Kr dzz 3 -0.942032 1 Kr s 4 -0.513556 1 Kr s 2 -0.161262 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.91E-4 2.94E-4 2.96E-4 4.93E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.27E-2 6.40E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.39 0.40 0.40 0.40 0.40 0.40 6.64E-2 0.0 0.0 0.0 +dft:xcrho 54 60 66 0.11 0.12 0.12 0.12 0.12 0.12 1.85E-3 0.0 0.0 0.0 +dft:tabcd 54 60 66 7.20E-2 7.45E-2 8.10E-2 7.15E-2 7.46E-2 7.71E-2 1.17E-3 0.0 0.0 0.0 +dft:ebf 54 60 66 4.00E-2 4.37E-2 4.50E-2 4.13E-2 4.25E-2 4.36E-2 6.60E-4 0.0 0.0 0.0 +dft:excf 54 60 66 1.10E-2 1.30E-2 1.50E-2 1.07E-2 1.15E-2 1.21E-2 1.83E-4 0.0 0.0 0.0 +dft:diag 7 7 7 9.99E-4 9.99E-4 1.00E-3 9.67E-4 9.68E-4 9.69E-4 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.43E-5 4.77E-5 5.01E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 9.99E-4 1.00E-3 1.00E-3 7.55E-4 7.57E-4 7.59E-4 1.26E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 2.54E-3 2.54E-3 2.55E-3 4.24E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.39 0.40 0.40 0.40 0.40 0.40 6.65E-2 0.0 0.0 0.0 +dft:dgemm 49 49 49 3.00E-3 3.50E-3 4.00E-3 1.91E-3 1.96E-3 1.98E-3 4.04E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.75E-3 3.00E-3 3.77E-3 3.79E-3 3.79E-3 3.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.0 0.0 0.0 +dft:total 1 1 1 0.48 0.48 0.48 0.49 0.49 0.49 0.49 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.36D+02 + with a timing overhead of 1.68D-04s - Task times cpu: 5.7s wall: 5.7s - - + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F T T F 0.000000 1.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7596,12 +10440,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05 metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -7613,7 +10456,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7628,7 +10471,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7637,17 +10480,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M05 Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -7656,224 +10494,333 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 10.1 + Time prior to 1st pass: 10.1 - Time after variat. SCF: 86.0 - Time prior to 1st pass: 86.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2751.0613664461 -2.75D+03 1.30D-02 2.29D-01 86.8 - d= 0,ls=0.0,diis 2 -2751.0648910531 -3.52D-03 6.57D-03 1.02D-02 87.6 - d= 0,ls=0.0,diis 3 -2751.0654024224 -5.11D-04 3.13D-03 3.71D-03 88.4 - d= 0,ls=0.0,diis 4 -2751.0659503760 -5.48D-04 2.92D-04 2.98D-05 89.2 - d= 0,ls=0.0,diis 5 -2751.0659557947 -5.42D-06 3.51D-06 6.37D-09 90.0 - d= 0,ls=0.0,diis 6 -2751.0659557957 -9.72D-10 1.90D-07 9.93D-12 90.8 + d= 0,ls=0.0,diis 1 -2751.0613664248 -2.75D+03 1.30D-02 2.29D-01 10.2 + d= 0,ls=0.0,diis 2 -2751.0648910319 -3.52D-03 6.57D-03 1.02D-02 10.2 + d= 0,ls=0.0,diis 3 -2751.0654024207 -5.11D-04 3.13D-03 3.71D-03 10.3 + d= 0,ls=0.0,diis 4 -2751.0659503753 -5.48D-04 2.92D-04 2.98D-05 10.4 + d= 0,ls=0.0,diis 5 -2751.0659557939 -5.42D-06 3.51D-06 6.37D-09 10.4 + d= 0,ls=0.0,diis 6 -2751.0659557949 -9.70D-10 1.90D-07 9.92D-12 10.5 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2751.065955795661 - One electron energy = -3826.275112583676 - Coulomb energy = 1168.358949648288 - Exchange-Corr. energy = -93.149792860273 + Total DFT energy = -2751.065955794867 + One electron energy = -3826.275112578709 + Coulomb energy = 1168.358949643883 + Exchange-Corr. energy = -93.149792860041 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999985328 - Total iterative time = 4.9s - + Total iterative time = 0.4s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.055865D+00 - MO Center= 1.5D-16, -1.6D-17, 8.4D-17, r^2= 9.7D-02 + MO Center= 1.2D-17, 1.2D-16, -1.4D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.064149 1 Kr px 6 -0.438197 1 Kr px - 10 -0.184044 1 Kr py 11 -0.152769 1 Kr pz - + 11 0.941865 1 Kr pz 9 -0.505415 1 Kr px + 8 -0.387843 1 Kr pz 10 -0.216956 1 Kr py + 6 0.208120 1 Kr px + Vector 9 Occ=2.000000D+00 E=-7.055865D+00 - MO Center= -4.8D-17, 3.2D-17, 6.7D-17, r^2= 9.7D-02 + MO Center= 1.9D-16, 8.4D-17, 3.1D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.826624 1 Kr py 11 -0.710378 1 Kr pz - 7 -0.340389 1 Kr py 8 0.292520 1 Kr pz - + 9 0.845354 1 Kr px 10 -0.614497 1 Kr py + 6 -0.348101 1 Kr px 11 0.312078 1 Kr pz + 7 0.253039 1 Kr py + Vector 10 Occ=2.000000D+00 E=-3.014447D+00 - MO Center= 5.0D-17, 1.1D-17, -5.7D-17, r^2= 1.1D-01 + MO Center= -1.5D-16, 1.5D-17, 1.1D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.694797 1 Kr dxz 22 0.255137 1 Kr dyz - 19 -0.153854 1 Kr dxy - + 18 0.945026 1 Kr dxx 23 -0.710058 1 Kr dzz + 21 -0.234969 1 Kr dyy 20 -0.160794 1 Kr dxz + Vector 11 Occ=2.000000D+00 E=-3.014447D+00 - MO Center= -1.0D-17, 1.5D-17, -1.0D-16, r^2= 1.1D-01 + MO Center= 1.4D-17, -2.5D-16, 7.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.697339 1 Kr dyz 20 -0.242236 1 Kr dxz - + 22 1.666563 1 Kr dyz 21 -0.233163 1 Kr dyy + Vector 12 Occ=2.000000D+00 E=-3.014447D+00 - MO Center= 3.7D-19, -4.6D-17, -5.2D-18, r^2= 1.1D-01 + MO Center= -2.1D-17, 1.4D-17, 4.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.707456 1 Kr dxy 20 0.173377 1 Kr dxz - + 21 0.818228 1 Kr dyy 20 0.778088 1 Kr dxz + 23 -0.640162 1 Kr dzz 22 0.338072 1 Kr dyz + 18 -0.178066 1 Kr dxx + Vector 13 Occ=2.000000D+00 E=-3.014447D+00 - MO Center= 1.3D-17, 1.0D-17, 5.1D-17, r^2= 1.1D-01 + MO Center= -1.1D-16, 4.2D-17, -3.5D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.935766 1 Kr dyy 23 -0.756667 1 Kr dzz - 18 -0.179099 1 Kr dxx - + 19 1.496977 1 Kr dxy 20 -0.794324 1 Kr dxz + 21 0.163414 1 Kr dyy + Vector 14 Occ=2.000000D+00 E=-3.014447D+00 - MO Center= -5.6D-17, -4.0D-17, -1.5D-17, r^2= 1.1D-01 + MO Center= -2.9D-17, -6.8D-17, -8.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.977199 1 Kr dxx 23 -0.643619 1 Kr dzz - 21 -0.333581 1 Kr dyy - + 20 1.302707 1 Kr dxz 19 0.822693 1 Kr dxy + 21 -0.425746 1 Kr dyy 23 0.227202 1 Kr dzz + 22 -0.206489 1 Kr dyz 18 0.198544 1 Kr dxx + Vector 15 Occ=2.000000D+00 E=-7.679915D-01 - MO Center= 4.3D-16, 5.9D-16, 2.0D-16, r^2= 8.3D-01 + MO Center= -5.8D-16, 9.9D-17, 2.3D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.674993 1 Kr s 3 0.456799 1 Kr s 5 -0.406753 1 Kr s 2 0.172892 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-3.000808D-01 - MO Center= 1.4D-16, 4.6D-17, -1.6D-16, r^2= 1.3D+00 + MO Center= 7.8D-17, 3.5D-16, -4.0D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.599456 1 Kr py 14 -0.536487 1 Kr pz - 12 -0.322876 1 Kr px 10 0.280957 1 Kr py - 11 -0.251445 1 Kr pz 16 0.198819 1 Kr py - 17 -0.177935 1 Kr pz 9 -0.151328 1 Kr px - + 12 0.767628 1 Kr px 9 0.359777 1 Kr px + 14 -0.293185 1 Kr pz 13 0.276052 1 Kr py + 15 0.254596 1 Kr px + Vector 17 Occ=2.000000D+00 E=-3.000808D-01 - MO Center= -7.5D-17, -8.5D-16, -1.4D-16, r^2= 1.3D+00 + MO Center= -1.6D-15, -7.6D-16, -7.1D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.672688 1 Kr pz 13 0.530219 1 Kr py - 11 0.315280 1 Kr pz 10 0.248507 1 Kr py - 17 0.223108 1 Kr pz 16 0.175856 1 Kr py - + 13 0.816295 1 Kr py 10 0.382587 1 Kr py + 16 0.270738 1 Kr py 12 -0.220730 1 Kr px + 14 0.190669 1 Kr pz + Vector 18 Occ=2.000000D+00 E=-3.000808D-01 - MO Center= 1.5D-16, 2.4D-17, 1.7D-16, r^2= 1.3D+00 + MO Center= -1.8D-15, -3.7D-15, -5.2D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.793342 1 Kr px 9 0.371829 1 Kr px - 13 0.333069 1 Kr py 15 0.263125 1 Kr px - 10 0.156105 1 Kr py - + 14 0.793160 1 Kr pz 11 0.371744 1 Kr pz + 12 0.336809 1 Kr px 17 0.263064 1 Kr pz + 9 0.157858 1 Kr px + Vector 19 Occ=0.000000D+00 E= 2.718315D-01 - MO Center= 3.4D-16, -5.3D-16, 3.7D-16, r^2= 3.6D+00 + MO Center= -3.3D-16, -3.4D-16, 4.2D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.251986 1 Kr pz 14 -1.104877 1 Kr pz - 11 -0.365005 1 Kr pz 16 -0.198135 1 Kr py - 13 0.174854 1 Kr py - + 16 1.222484 1 Kr py 13 -1.078842 1 Kr py + 10 -0.356404 1 Kr py 15 0.332167 1 Kr px + 12 -0.293137 1 Kr px + Vector 20 Occ=0.000000D+00 E= 2.718315D-01 - MO Center= 4.4D-15, 2.2D-15, 3.9D-16, r^2= 3.6D+00 + MO Center= -6.7D-16, -2.4D-17, -7.5D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.134631 1 Kr px 12 -1.001311 1 Kr px - 16 0.557893 1 Kr py 13 -0.492341 1 Kr py - 9 -0.330791 1 Kr px 10 -0.162649 1 Kr py - + 17 1.079286 1 Kr pz 14 -0.952469 1 Kr pz + 15 0.650266 1 Kr px 12 -0.573859 1 Kr px + 11 -0.314656 1 Kr pz 9 -0.189579 1 Kr px + Vector 21 Occ=0.000000D+00 E= 2.718315D-01 - MO Center= -1.2D-14, 2.5D-14, 3.8D-15, r^2= 3.6D+00 + MO Center= -4.9D-15, 1.2D-15, 3.3D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.120815 1 Kr py 13 -0.989119 1 Kr py - 15 -0.565100 1 Kr px 12 0.498701 1 Kr px - 10 -0.326763 1 Kr py 17 0.176534 1 Kr pz - 9 0.164750 1 Kr px 14 -0.155791 1 Kr pz - + 15 1.036122 1 Kr px 12 -0.914377 1 Kr px + 17 -0.663283 1 Kr pz 14 0.585347 1 Kr pz + 16 -0.305346 1 Kr py 9 -0.302072 1 Kr px + 13 0.269468 1 Kr py 11 0.193374 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 3.023439D-01 - MO Center= 7.6D-15, -2.6D-14, -4.2D-15, r^2= 2.8D+00 + MO Center= 5.0D-15, -1.5D-15, -2.0D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.588718 1 Kr s 4 1.897467 1 Kr s 24 -0.727931 1 Kr dxx 27 -0.727931 1 Kr dyy 29 -0.727931 1 Kr dzz 3 -0.331229 1 Kr s 2 0.191637 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.823880D-01 - MO Center= -2.7D-16, -4.9D-17, -1.1D-16, r^2= 1.2D+00 + MO Center= -1.4D-16, -1.1D-16, -6.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.565054 1 Kr dxz 25 0.794758 1 Kr dxy - 20 -0.351745 1 Kr dxz 28 0.179649 1 Kr dyz - 19 -0.178622 1 Kr dxy - + 29 1.013662 1 Kr dzz 24 -0.583878 1 Kr dxx + 27 -0.429784 1 Kr dyy 23 -0.227820 1 Kr dzz + Vector 24 Occ=0.000000D+00 E= 4.823880D-01 - MO Center= 4.7D-17, -6.4D-16, 1.5D-16, r^2= 1.2D+00 + MO Center= -3.7D-17, 3.0D-16, -3.4D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.880322 1 Kr dyy 28 -0.759454 1 Kr dyz - 24 -0.647992 1 Kr dxx 29 -0.232330 1 Kr dzz - 21 -0.197852 1 Kr dyy 25 0.195872 1 Kr dxy - 22 0.170687 1 Kr dyz - + 28 1.110018 1 Kr dyz 27 -0.674615 1 Kr dyy + 24 0.588812 1 Kr dxx 26 -0.500022 1 Kr dxz + 22 -0.249476 1 Kr dyz 21 0.151619 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 4.823880D-01 - MO Center= -8.3D-17, 2.2D-16, 9.5D-17, r^2= 1.2D+00 + MO Center= -8.8D-17, -4.3D-17, -5.1D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.225899 1 Kr dyz 29 -0.686662 1 Kr dzz - 27 0.510374 1 Kr dyy 25 -0.294175 1 Kr dxy - 22 -0.275520 1 Kr dyz 24 0.176288 1 Kr dxx - 23 0.154327 1 Kr dzz - + 26 1.111878 1 Kr dxz 28 -0.787889 1 Kr dyz + 27 -0.577298 1 Kr dyy 24 0.528766 1 Kr dxx + 20 -0.249894 1 Kr dxz 22 0.177078 1 Kr dyz + 25 0.167677 1 Kr dxy + Vector 26 Occ=0.000000D+00 E= 4.823880D-01 - MO Center= -3.7D-16, 2.2D-16, -2.4D-16, r^2= 1.2D+00 + MO Center= 3.1D-16, 6.1D-16, -2.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.101947 1 Kr dxy 28 0.849059 1 Kr dyz - 26 -0.677001 1 Kr dxz 24 -0.432279 1 Kr dxx - 29 0.417067 1 Kr dzz 19 -0.247662 1 Kr dxy - 22 -0.190826 1 Kr dyz 20 0.152156 1 Kr dxz - + 25 1.526776 1 Kr dxy 26 -0.686350 1 Kr dxz + 28 -0.553795 1 Kr dyz 19 -0.343142 1 Kr dxy + 20 0.154257 1 Kr dxz + Vector 27 Occ=0.000000D+00 E= 4.823880D-01 - MO Center= -8.5D-16, -3.4D-16, 2.4D-16, r^2= 1.2D+00 + MO Center= 3.9D-15, 4.0D-15, 1.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.069939 1 Kr dxy 24 0.632427 1 Kr dxx - 29 -0.582264 1 Kr dzz 28 -0.531817 1 Kr dyz - 26 -0.452746 1 Kr dxz 19 -0.240469 1 Kr dxy - + 26 1.076201 1 Kr dxz 28 0.976324 1 Kr dyz + 25 0.857223 1 Kr dxy 24 -0.266733 1 Kr dxx + 27 0.251600 1 Kr dyy 20 -0.241876 1 Kr dxz + 22 -0.219428 1 Kr dyz 19 -0.192660 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 1.749522D+00 - MO Center= 5.6D-17, -2.1D-16, 4.4D-17, r^2= 1.7D+00 + MO Center= 2.2D-16, -1.1D-16, -3.8D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.997494 1 Kr s 24 -1.964495 1 Kr dxx 27 -1.964495 1 Kr dyy 29 -1.964495 1 Kr dzz 3 -0.942378 1 Kr s 4 -0.546302 1 Kr s 2 -0.164437 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.97E-4 2.99E-4 3.01E-4 5.01E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.27E-2 6.30E-2 6.39E-2 6.39E-2 6.39E-2 6.39E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.39 0.39 0.39 0.40 0.40 0.40 6.60E-2 0.0 0.0 0.0 +dft:xcrho 48 60 66 0.11 0.12 0.12 0.12 0.12 0.12 1.89E-3 0.0 0.0 0.0 +dft:tabcd 48 60 66 6.80E-2 7.42E-2 8.40E-2 7.00E-2 7.44E-2 7.90E-2 1.20E-3 0.0 0.0 0.0 +dft:ebf 48 60 66 4.20E-2 4.35E-2 4.50E-2 4.10E-2 4.25E-2 4.37E-2 6.62E-4 0.0 0.0 0.0 +dft:excf 48 60 66 5.00E-3 7.25E-3 1.00E-2 6.22E-3 6.59E-3 6.90E-3 1.04E-4 0.0 0.0 0.0 +dft:diag 7 7 7 0.0 0.0 0.0 9.67E-4 9.68E-4 9.69E-4 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.53E-5 4.82E-5 5.05E-5 8.42E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 2.00E-3 2.00E-3 2.00E-3 7.65E-4 7.66E-4 7.68E-4 1.28E-4 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.00E-3 2.00E-3 2.54E-3 2.54E-3 2.55E-3 4.24E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.39 0.39 0.39 0.40 0.40 0.40 6.61E-2 0.0 0.0 0.0 +dft:dgemm 49 49 49 3.00E-3 3.50E-3 4.00E-3 1.91E-3 1.96E-3 1.98E-3 4.04E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 3.87E-3 3.88E-3 3.89E-3 3.89E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.46 0.46 0.47 0.47 0.47 0.47 0.47 0.0 0.0 0.0 +dft:total 1 1 1 0.47 0.48 0.48 0.49 0.49 0.49 0.49 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.36D+02 + with a timing overhead of 1.68D-04s - Task times cpu: 5.5s wall: 5.5s - - + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F T T F 0.000000 1.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7891,12 +10838,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05-2X metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -7908,7 +10854,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7923,7 +10869,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7932,17 +10878,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M05-2X Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -7951,212 +10892,328 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 10.6 + Time prior to 1st pass: 10.6 - Time after variat. SCF: 91.5 - Time prior to 1st pass: 91.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2749.9820439319 -2.75D+03 2.27D-02 8.44D+00 92.3 - d= 0,ls=0.0,diis 2 -2749.9988728541 -1.68D-02 1.03D-02 2.04D-02 93.1 - d= 0,ls=0.0,diis 3 -2749.9990907756 -2.18D-04 5.68D-03 1.22D-02 93.9 - d= 0,ls=0.0,diis 4 -2750.0007959607 -1.71D-03 5.63D-04 9.58D-05 94.8 - d= 0,ls=0.0,diis 5 -2750.0008137949 -1.78D-05 1.42D-05 4.74D-08 95.6 - d= 0,ls=0.0,diis 6 -2750.0008138034 -8.46D-09 1.99D-07 2.14D-11 96.4 + d= 0,ls=0.0,diis 1 -2749.9820430096 -2.75D+03 2.27D-02 8.44D+00 10.7 + d= 0,ls=0.0,diis 2 -2749.9988720010 -1.68D-02 1.03D-02 2.04D-02 10.7 + d= 0,ls=0.0,diis 3 -2749.9990907902 -2.19D-04 5.68D-03 1.22D-02 10.8 + d= 0,ls=0.0,diis 4 -2750.0007959637 -1.71D-03 5.63D-04 9.58D-05 10.9 + d= 0,ls=0.0,diis 5 -2750.0008137939 -1.78D-05 1.42D-05 4.73D-08 10.9 + d= 0,ls=0.0,diis 6 -2750.0008138024 -8.45D-09 2.00D-07 2.14D-11 11.0 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2750.000813803368 - One electron energy = -3825.637934998580 - Coulomb energy = 1167.665024879238 - Exchange-Corr. energy = -92.027903684027 + Total DFT energy = -2750.000813802355 + One electron energy = -3825.637934653828 + Coulomb energy = 1167.665024521620 + Exchange-Corr. energy = -92.027903670147 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 35.999999985393 - - Total iterative time = 4.9s + Numeric. integr. density = 35.999999985392 + Total iterative time = 0.4s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-6.791009D+00 - MO Center= -1.7D-16, -1.1D-16, 4.2D-17, r^2= 9.8D-02 + MO Center= -5.5D-18, -2.2D-17, 3.1D-16, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.943937 1 Kr py 11 0.515429 1 Kr pz - 7 -0.389461 1 Kr py 8 -0.212662 1 Kr pz - 9 0.170073 1 Kr px - + 11 1.036304 1 Kr pz 8 -0.427571 1 Kr pz + 10 0.328584 1 Kr py + Vector 9 Occ=2.000000D+00 E=-6.791009D+00 - MO Center= -1.6D-16, -5.8D-17, 1.5D-16, r^2= 9.8D-02 + MO Center= -1.6D-16, 6.9D-17, 7.0D-17, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.059466 1 Kr px 6 -0.437128 1 Kr px - 11 -0.244660 1 Kr pz - + 9 0.756452 1 Kr px 10 0.732647 1 Kr py + 6 -0.312106 1 Kr px 7 -0.302285 1 Kr py + 11 -0.276801 1 Kr pz + Vector 10 Occ=2.000000D+00 E=-2.966998D+00 - MO Center= 1.4D-17, -1.1D-16, 6.8D-17, r^2= 1.1D-01 + MO Center= 1.2D-16, -5.3D-18, -6.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.479812 1 Kr dyz 19 0.803755 1 Kr dxy - 20 0.355991 1 Kr dxz - + 18 0.875871 1 Kr dxx 23 -0.826424 1 Kr dzz + 22 -0.177169 1 Kr dyz + Vector 11 Occ=2.000000D+00 E=-2.966998D+00 - MO Center= -6.3D-17, -7.6D-17, 2.7D-17, r^2= 1.1D-01 + MO Center= -2.1D-17, -6.0D-17, -5.5D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.521714 1 Kr dxy 22 -0.767232 1 Kr dyz - 20 -0.242831 1 Kr dxz - + 21 0.974019 1 Kr dyy 23 -0.510722 1 Kr dzz + 18 -0.463297 1 Kr dxx 22 -0.335434 1 Kr dyz + Vector 12 Occ=2.000000D+00 E=-2.966998D+00 - MO Center= 2.5D-17, -3.3D-18, -1.2D-16, r^2= 1.1D-01 + MO Center= -1.3D-17, 1.3D-17, -3.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.666707 1 Kr dxz 22 -0.427153 1 Kr dyz - + 22 1.356926 1 Kr dyz 20 -1.013329 1 Kr dxz + 21 0.164866 1 Kr dyy + Vector 13 Occ=2.000000D+00 E=-2.966998D+00 - MO Center= -4.5D-17, -1.6D-17, 3.0D-17, r^2= 1.1D-01 + MO Center= 5.9D-18, 1.4D-18, -5.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.947982 1 Kr dzz 18 -0.731096 1 Kr dxx - 21 -0.216886 1 Kr dyy - + 20 1.384554 1 Kr dxz 22 0.989336 1 Kr dyz + Vector 14 Occ=2.000000D+00 E=-2.966998D+00 - MO Center= 5.2D-17, 6.7D-17, -9.5D-17, r^2= 1.1D-01 + MO Center= -6.6D-17, 9.2D-18, -5.5D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.969995 1 Kr dyy 18 -0.672989 1 Kr dxx - 23 -0.297006 1 Kr dzz - + 19 1.711792 1 Kr dxy + Vector 15 Occ=2.000000D+00 E=-7.114180D-01 - MO Center= 3.8D-16, 2.5D-16, 3.1D-16, r^2= 8.4D-01 + MO Center= -7.6D-17, 3.5D-16, 2.5D-16, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.654475 1 Kr s 3 0.476722 1 Kr s 5 -0.409423 1 Kr s 2 0.176734 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-2.831372D-01 - MO Center= 4.5D-16, 9.8D-16, 6.6D-16, r^2= 1.3D+00 + MO Center= -1.9D-16, 2.7D-16, -8.8D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.822985 1 Kr pz 11 0.388390 1 Kr pz - 17 0.272189 1 Kr pz 13 0.231316 1 Kr py - + 13 0.856751 1 Kr py 10 0.404325 1 Kr py + 16 0.283357 1 Kr py + Vector 17 Occ=2.000000D+00 E=-2.831372D-01 - MO Center= -9.5D-16, -4.4D-16, -9.8D-16, r^2= 1.3D+00 + MO Center= 3.7D-16, -6.6D-16, 1.1D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.643686 1 Kr py 12 -0.513572 1 Kr px - 10 0.303774 1 Kr py 14 -0.272538 1 Kr pz - 9 -0.242370 1 Kr px 16 0.212889 1 Kr py - 15 -0.169856 1 Kr px - + 14 0.701996 1 Kr pz 12 0.496336 1 Kr px + 11 0.331292 1 Kr pz 9 0.234235 1 Kr px + 17 0.232174 1 Kr pz 15 0.164155 1 Kr px + Vector 18 Occ=2.000000D+00 E=-2.831372D-01 - MO Center= 3.6D-16, -4.6D-16, 7.6D-17, r^2= 1.3D+00 + MO Center= 2.4D-15, 3.1D-16, 1.4D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.683414 1 Kr px 13 0.533410 1 Kr py - 9 0.322523 1 Kr px 10 0.251732 1 Kr py - 15 0.226028 1 Kr px 16 0.176417 1 Kr py - + 12 0.700257 1 Kr px 14 -0.506832 1 Kr pz + 9 0.330471 1 Kr px 11 -0.239189 1 Kr pz + 15 0.231599 1 Kr px 17 -0.167627 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 2.582275D-01 - MO Center= -2.5D-14, -1.7D-15, 1.2D-15, r^2= 3.6D+00 + MO Center= 4.6D-15, 2.6D-14, -2.7D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.265115 1 Kr px 12 -1.115910 1 Kr px - 9 -0.370774 1 Kr px - + 16 1.239255 1 Kr py 13 -1.093099 1 Kr py + 10 -0.363195 1 Kr py 15 0.225082 1 Kr px + 12 -0.198536 1 Kr px + Vector 20 Occ=0.000000D+00 E= 2.582275D-01 - MO Center= 1.9D-16, -1.2D-15, -9.3D-15, r^2= 3.6D+00 + MO Center= 1.1D-14, -2.0D-15, 2.1D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.265189 1 Kr pz 14 -1.115975 1 Kr pz - 11 -0.370796 1 Kr pz - + 15 1.233541 1 Kr px 12 -1.088059 1 Kr px + 9 -0.361521 1 Kr px 17 0.213978 1 Kr pz + 16 -0.199213 1 Kr py 14 -0.188742 1 Kr pz + 13 0.175718 1 Kr py + Vector 21 Occ=0.000000D+00 E= 2.582275D-01 - MO Center= 4.6D-16, -1.8D-14, 9.6D-16, r^2= 3.6D+00 + MO Center= -1.1D-16, 4.5D-16, -1.7D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.266295 1 Kr py 13 -1.116951 1 Kr py - 10 -0.371120 1 Kr py - + 17 1.241220 1 Kr pz 14 -1.094833 1 Kr pz + 11 -0.363771 1 Kr pz 15 -0.186576 1 Kr px + 16 0.177924 1 Kr py 12 0.164571 1 Kr px + 13 -0.156940 1 Kr py + Vector 22 Occ=0.000000D+00 E= 2.830430D-01 - MO Center= 2.4D-14, 2.0D-14, 8.8D-15, r^2= 2.8D+00 + MO Center= -1.7D-14, -2.3D-14, 4.2D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.604433 1 Kr s 4 1.898256 1 Kr s 24 -0.737649 1 Kr dxx 27 -0.737649 1 Kr dyy 29 -0.737649 1 Kr dzz 3 -0.319031 1 Kr s 2 0.194545 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.630311D-01 - MO Center= -1.2D-16, -5.2D-16, 7.6D-16, r^2= 1.2D+00 + MO Center= -9.7D-17, -1.7D-16, -1.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.736919 1 Kr dyz 22 -0.386453 1 Kr dyz - 25 -0.311128 1 Kr dxy - + 25 1.235183 1 Kr dxy 26 0.920411 1 Kr dxz + 27 -0.429378 1 Kr dyy 24 0.374804 1 Kr dxx + 28 -0.295882 1 Kr dyz 19 -0.274820 1 Kr dxy + 20 -0.204785 1 Kr dxz + Vector 24 Occ=0.000000D+00 E= 4.630311D-01 - MO Center= 3.1D-16, 2.1D-16, -2.8D-15, r^2= 1.2D+00 + MO Center= -5.8D-17, -1.3D-15, -1.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.759509 1 Kr dxz 20 -0.391479 1 Kr dxz - + 27 0.827354 1 Kr dyy 24 -0.724482 1 Kr dxx + 25 0.585703 1 Kr dxy 26 0.575809 1 Kr dxz + 21 -0.184081 1 Kr dyy 18 0.161192 1 Kr dxx + Vector 25 Occ=0.000000D+00 E= 4.630311D-01 - MO Center= 5.5D-16, 8.7D-16, 1.5D-16, r^2= 1.2D+00 + MO Center= 1.4D-16, 6.5D-16, 8.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.730834 1 Kr dxy 19 -0.385099 1 Kr dxy - 28 0.312736 1 Kr dyz - + 29 1.007723 1 Kr dzz 24 -0.596942 1 Kr dxx + 27 -0.410780 1 Kr dyy 23 -0.224212 1 Kr dzz + Vector 26 Occ=0.000000D+00 E= 4.630311D-01 - MO Center= -2.2D-16, 2.7D-16, -1.9D-16, r^2= 1.2D+00 + MO Center= -7.0D-16, -4.1D-16, 4.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.012316 1 Kr dxx 27 -0.601484 1 Kr dyy - 29 -0.410832 1 Kr dzz 18 -0.225234 1 Kr dxx - + 26 1.305746 1 Kr dxz 25 -0.875888 1 Kr dxy + 28 0.770630 1 Kr dyz 20 -0.290520 1 Kr dxz + 19 0.194879 1 Kr dxy 22 -0.171460 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 4.630311D-01 - MO Center= -5.4D-17, 1.8D-16, -3.9D-16, r^2= 1.2D+00 + MO Center= 1.9D-16, 1.7D-17, 2.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.932501 1 Kr dzz 27 -0.822347 1 Kr dyy - 23 -0.207475 1 Kr dzz 21 0.182967 1 Kr dyy - + 28 1.554638 1 Kr dyz 25 0.689421 1 Kr dxy + 26 -0.467477 1 Kr dxz 22 -0.345897 1 Kr dyz + 19 -0.153392 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 1.700423D+00 - MO Center= -1.5D-16, 7.1D-18, 4.8D-16, r^2= 1.7D+00 + MO Center= -1.2D-16, -2.0D-16, -3.0D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.989861 1 Kr s 24 -1.965197 1 Kr dxx 27 -1.965197 1 Kr dyy 29 -1.965197 1 Kr dzz 3 -0.921158 1 Kr s 4 -0.567159 1 Kr s 2 -0.179103 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.98E-4 3.01E-4 3.03E-4 5.05E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.80E-2 6.10E-2 6.30E-2 6.37E-2 6.37E-2 6.37E-2 6.37E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.39 0.39 0.39 0.39 0.39 0.39 6.56E-2 0.0 0.0 0.0 +dft:xcrho 48 60 66 0.12 0.12 0.12 0.12 0.12 0.12 1.85E-3 0.0 0.0 0.0 +dft:tabcd 48 60 66 7.10E-2 7.42E-2 7.90E-2 6.97E-2 7.42E-2 7.81E-2 1.18E-3 0.0 0.0 0.0 +dft:ebf 48 60 66 4.20E-2 4.27E-2 4.50E-2 4.16E-2 4.25E-2 4.34E-2 6.57E-4 0.0 0.0 0.0 +dft:excf 48 60 66 5.00E-3 7.00E-3 1.10E-2 6.18E-3 6.59E-3 6.92E-3 1.05E-4 0.0 0.0 0.0 +dft:diag 7 7 7 0.0 0.0 0.0 9.67E-4 9.68E-4 9.69E-4 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 2.50E-4 1.00E-3 4.48E-5 4.97E-5 5.41E-5 9.02E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 1.00E-3 1.75E-3 2.00E-3 7.69E-4 7.70E-4 7.74E-4 1.29E-4 0.0 0.0 0.0 +dft:diis 6 6 6 1.00E-3 2.00E-3 3.00E-3 2.55E-3 2.56E-3 2.56E-3 4.26E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.39 0.39 0.39 0.39 0.39 0.39 6.57E-2 0.0 0.0 0.0 +dft:dgemm 49 49 49 2.00E-3 2.75E-3 3.00E-3 1.93E-3 1.98E-3 2.00E-3 4.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.00E-3 3.00E-3 3.71E-3 3.73E-3 3.73E-3 3.73E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.46 0.46 0.46 0.47 0.47 0.47 0.47 0.0 0.0 0.0 +dft:total 1 1 1 0.47 0.47 0.48 0.48 0.48 0.48 0.48 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.36D+02 + with a timing overhead of 2.02D-04s - Task times cpu: 5.5s wall: 5.5s - - + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F T T F 0.000000 1.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8174,12 +11231,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -8191,7 +11247,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8206,7 +11262,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8215,17 +11271,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06 Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -8234,222 +11285,333 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 11.1 + Time prior to 1st pass: 11.1 - Time after variat. SCF: 97.0 - Time prior to 1st pass: 97.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2725.5827557796 -2.73D+03 5.17D-02 7.33D+00 97.9 - d= 0,ls=0.0,diis 2 -2725.6099195721 -2.72D-02 4.21D-02 4.80D-01 98.7 - d= 0,ls=0.0,diis 3 -2725.6333173558 -2.34D-02 1.98D-02 1.83D-01 99.5 - d= 0,ls=0.0,diis 4 -2725.6580404927 -2.47D-02 1.09D-03 6.53D-04 100.3 - d= 0,ls=0.0,diis 5 -2725.6581347038 -9.42D-05 6.32D-05 1.11D-06 101.1 - d= 0,ls=0.0,diis 6 -2725.6581347542 -5.05D-08 1.27D-05 3.74D-08 102.0 - d= 0,ls=0.0,diis 7 -2725.6581347579 -3.64D-09 1.06D-08 7.43D-14 102.8 + d= 0,ls=0.0,diis 1 -2725.5827551535 -2.73D+03 5.17D-02 7.33D+00 11.1 + d= 0,ls=0.0,diis 2 -2725.6099213541 -2.72D-02 4.21D-02 4.80D-01 11.2 + d= 0,ls=0.0,diis 3 -2725.6333181412 -2.34D-02 1.98D-02 1.83D-01 11.3 + d= 0,ls=0.0,diis 4 -2725.6580404845 -2.47D-02 1.09D-03 6.53D-04 11.3 + d= 0,ls=0.0,diis 5 -2725.6581347027 -9.42D-05 6.32D-05 1.11D-06 11.4 + d= 0,ls=0.0,diis 6 -2725.6581347531 -5.05D-08 1.27D-05 3.74D-08 11.5 + d= 0,ls=0.0,diis 7 -2725.6581347568 -3.65D-09 1.06D-08 7.43D-14 11.5 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2725.658134757855 - One electron energy = -3818.570272936529 - Coulomb energy = 1160.326695295606 - Exchange-Corr. energy = -67.414557116932 + Total DFT energy = -2725.658134756753 + One electron energy = -3818.570272953679 + Coulomb energy = 1160.326695313973 + Exchange-Corr. energy = -67.414557117047 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999978326 - Total iterative time = 5.8s - + Total iterative time = 0.5s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-6.731987D+00 - MO Center= 5.2D-17, 7.7D-17, -2.6D-17, r^2= 9.9D-02 + MO Center= -7.8D-17, -6.1D-18, -5.5D-18, r^2= 9.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 -0.740897 1 Kr py 9 0.729094 1 Kr px - 7 0.308977 1 Kr py 6 -0.304054 1 Kr px - 11 0.300560 1 Kr pz - + 9 1.004349 1 Kr px 6 -0.418844 1 Kr px + 11 0.396585 1 Kr pz 8 -0.165388 1 Kr pz + Vector 9 Occ=2.000000D+00 E=-6.731987D+00 - MO Center= -1.4D-16, 3.0D-17, 1.4D-16, r^2= 9.9D-02 + MO Center= 1.7D-16, -4.5D-17, -1.1D-16, r^2= 9.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.013557 1 Kr pz 8 -0.422684 1 Kr pz - 9 -0.376705 1 Kr px 6 0.157097 1 Kr px - + 10 0.750085 1 Kr py 11 0.706222 1 Kr pz + 9 -0.330857 1 Kr px 7 -0.312808 1 Kr py + 8 -0.294516 1 Kr pz + Vector 10 Occ=2.000000D+00 E=-2.695645D+00 - MO Center= -1.7D-17, -3.7D-17, -2.3D-17, r^2= 1.1D-01 + MO Center= 4.4D-17, -4.3D-17, 6.7D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.471485 1 Kr dyz 19 0.876930 1 Kr dxy - + 18 0.945069 1 Kr dxx 21 -0.715968 1 Kr dyy + 23 -0.229101 1 Kr dzz + Vector 11 Occ=2.000000D+00 E=-2.695645D+00 - MO Center= 4.1D-18, -6.8D-17, -8.4D-18, r^2= 1.1D-01 + MO Center= -2.0D-17, -1.3D-16, -5.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.328293 1 Kr dxy 22 -0.772171 1 Kr dyz - 20 -0.758019 1 Kr dxz - + 23 0.955535 1 Kr dzz 21 -0.680040 1 Kr dyy + 18 -0.275494 1 Kr dxx 19 -0.176018 1 Kr dxy + Vector 12 Occ=2.000000D+00 E=-2.695645D+00 - MO Center= 1.9D-16, -5.2D-17, -6.8D-17, r^2= 1.1D-01 + MO Center= -3.2D-17, -2.4D-17, 1.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.535929 1 Kr dxz 19 0.633900 1 Kr dxy - 22 -0.417511 1 Kr dyz - + 22 1.505636 1 Kr dyz 20 0.783766 1 Kr dxz + 19 -0.221320 1 Kr dxy + Vector 13 Occ=2.000000D+00 E=-2.695645D+00 - MO Center= 1.8D-17, -5.2D-18, -5.3D-17, r^2= 1.1D-01 + MO Center= -6.1D-17, 7.1D-17, 5.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.876024 1 Kr dxx 23 -0.835804 1 Kr dzz - + 20 1.256833 1 Kr dxz 19 1.046856 1 Kr dxy + 22 -0.501177 1 Kr dyz + Vector 14 Occ=2.000000D+00 E=-2.695645D+00 - MO Center= -4.9D-17, -2.2D-17, -9.9D-17, r^2= 1.1D-01 + MO Center= -8.3D-17, 1.2D-16, -9.5D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.988303 1 Kr dyy 23 -0.528979 1 Kr dzz - 18 -0.459324 1 Kr dxx - + 19 1.325560 1 Kr dxy 20 -0.850545 1 Kr dxz + 22 0.646291 1 Kr dyz + Vector 15 Occ=2.000000D+00 E=-6.884183D-01 - MO Center= -2.1D-17, 2.6D-16, 5.9D-17, r^2= 8.6D-01 + MO Center= 1.7D-16, -1.1D-16, -1.8D-16, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.616566 1 Kr s 3 0.500533 1 Kr s 5 -0.474748 1 Kr s 2 0.170874 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-2.247608D-01 - MO Center= 1.1D-16, 7.4D-16, 3.7D-16, r^2= 1.4D+00 + MO Center= 4.7D-17, -2.4D-16, 2.1D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.745435 1 Kr px 9 0.368134 1 Kr px - 15 0.321217 1 Kr px 14 0.306731 1 Kr pz - 11 0.151480 1 Kr pz - + 14 0.741576 1 Kr pz 11 0.366229 1 Kr pz + 12 -0.320731 1 Kr px 17 0.319554 1 Kr pz + 9 -0.158394 1 Kr px + Vector 17 Occ=2.000000D+00 E=-2.247608D-01 - MO Center= 2.7D-16, -4.6D-16, 3.4D-16, r^2= 1.4D+00 + MO Center= -4.4D-16, -4.4D-16, -9.9D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.803848 1 Kr py 10 0.396982 1 Kr py - 16 0.346388 1 Kr py - + 12 0.702322 1 Kr px 9 0.346843 1 Kr px + 14 0.325758 1 Kr pz 15 0.302639 1 Kr px + 13 0.240870 1 Kr py 11 0.160876 1 Kr pz + Vector 18 Occ=2.000000D+00 E=-2.247608D-01 - MO Center= -2.8D-16, 1.9D-16, -5.8D-17, r^2= 1.4D+00 + MO Center= 2.7D-16, 4.6D-19, -3.4D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.745261 1 Kr pz 11 0.368048 1 Kr pz - 17 0.321142 1 Kr pz 12 -0.313678 1 Kr px - 9 -0.154911 1 Kr px - + 13 0.771223 1 Kr py 10 0.380870 1 Kr py + 16 0.332329 1 Kr py 12 -0.247525 1 Kr px + Vector 19 Occ=0.000000D+00 E= 3.459742D-01 - MO Center= -2.6D-14, 4.0D-14, -2.7D-14, r^2= 2.8D+00 + MO Center= -1.3D-14, 5.7D-14, 1.9D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.585100 1 Kr s 4 1.910053 1 Kr s 24 -0.732601 1 Kr dxx 27 -0.732601 1 Kr dyy 29 -0.732601 1 Kr dzz 3 -0.302038 1 Kr s 2 0.197325 1 Kr s - + Vector 20 Occ=0.000000D+00 E= 3.629020D-01 - MO Center= 2.0D-14, -5.7D-17, -3.8D-15, r^2= 3.4D+00 + MO Center= 3.0D-14, -4.4D-14, 2.4D-15, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -1.228288 1 Kr px 12 1.137847 1 Kr px - 9 0.392230 1 Kr px 17 0.242004 1 Kr pz - 14 -0.224185 1 Kr pz - + 16 -1.030438 1 Kr py 13 0.954565 1 Kr py + 15 0.708700 1 Kr px 12 -0.656517 1 Kr px + 10 0.329050 1 Kr py 9 -0.226309 1 Kr px + Vector 21 Occ=0.000000D+00 E= 3.629020D-01 - MO Center= 7.3D-16, 2.7D-15, 4.3D-15, r^2= 3.4D+00 + MO Center= 6.2D-16, 4.0D-16, -9.2D-16, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.033299 1 Kr pz 14 0.957216 1 Kr pz - 16 -0.675936 1 Kr py 13 0.626166 1 Kr py - 11 0.329964 1 Kr pz 10 0.215847 1 Kr py - 15 -0.206620 1 Kr px 12 0.191406 1 Kr px - + 17 -0.926367 1 Kr pz 14 0.858157 1 Kr pz + 15 0.716831 1 Kr px 12 -0.664049 1 Kr px + 16 0.441912 1 Kr py 13 -0.409373 1 Kr py + 11 0.295817 1 Kr pz 9 -0.228906 1 Kr px + Vector 22 Occ=0.000000D+00 E= 3.629020D-01 - MO Center= 5.0D-15, -4.2D-14, 2.6D-14, r^2= 3.4D+00 + MO Center= -1.8D-14, -1.3D-14, -2.0D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -1.053740 1 Kr py 13 0.976151 1 Kr py - 17 0.664090 1 Kr pz 14 -0.615192 1 Kr pz - 10 0.336492 1 Kr py 11 -0.212064 1 Kr pz - + 17 -0.840179 1 Kr pz 14 0.778315 1 Kr pz + 15 -0.742420 1 Kr px 12 0.687754 1 Kr px + 16 -0.556956 1 Kr py 13 0.515947 1 Kr py + 11 0.268295 1 Kr pz 9 0.237077 1 Kr px + 10 0.177853 1 Kr py + Vector 23 Occ=0.000000D+00 E= 5.753592D-01 - MO Center= -6.6D-16, -8.0D-16, 2.0D-17, r^2= 1.2D+00 + MO Center= -8.7D-17, 1.6D-16, 4.5D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.733500 1 Kr dxy 19 -0.419998 1 Kr dxy - 26 -0.174071 1 Kr dxz - + 25 1.379879 1 Kr dxy 26 0.693169 1 Kr dxz + 28 0.477583 1 Kr dyz 29 0.391719 1 Kr dzz + 19 -0.334322 1 Kr dxy 27 -0.293664 1 Kr dyy + 20 -0.167943 1 Kr dxz + Vector 24 Occ=0.000000D+00 E= 5.753592D-01 - MO Center= -3.9D-16, -1.3D-16, -4.7D-16, r^2= 1.2D+00 + MO Center= -3.8D-16, -1.8D-16, -6.5D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.285936 1 Kr dxz 27 -0.638836 1 Kr dyy - 28 -0.375936 1 Kr dyz 24 0.362575 1 Kr dxx - 20 -0.311561 1 Kr dxz 25 0.290665 1 Kr dxy - 29 0.276262 1 Kr dzz 21 0.154779 1 Kr dyy - + 24 0.996342 1 Kr dxx 27 -0.673727 1 Kr dyy + 29 -0.322615 1 Kr dzz 18 -0.241397 1 Kr dxx + 21 0.163233 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 5.753592D-01 - MO Center= -7.6D-17, -6.5D-16, -2.8D-17, r^2= 1.2D+00 + MO Center= 2.4D-17, -1.7D-17, -1.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.152584 1 Kr dxz 27 0.713321 1 Kr dyy - 24 -0.597518 1 Kr dxx 20 -0.279252 1 Kr dxz - 21 -0.172826 1 Kr dyy - + 29 0.881625 1 Kr dzz 27 -0.704473 1 Kr dyy + 25 -0.601387 1 Kr dxy 26 -0.263957 1 Kr dxz + 28 -0.264644 1 Kr dyz 23 -0.213603 1 Kr dzz + 24 -0.177152 1 Kr dxx 21 0.170682 1 Kr dyy + Vector 26 Occ=0.000000D+00 E= 5.753592D-01 - MO Center= 6.1D-17, -9.0D-17, 1.1D-16, r^2= 1.2D+00 + MO Center= 2.3D-16, -4.5D-17, 1.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.933938 1 Kr dzz 24 -0.624379 1 Kr dxx - 28 0.596901 1 Kr dyz 27 -0.309560 1 Kr dyy - 23 -0.226278 1 Kr dzz 26 -0.154307 1 Kr dxz - 18 0.151277 1 Kr dxx - + 26 1.552358 1 Kr dxz 25 -0.817965 1 Kr dxy + 20 -0.376111 1 Kr dxz 19 0.198179 1 Kr dxy + 28 0.154666 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 5.753592D-01 - MO Center= -9.8D-18, -1.1D-16, -2.6D-16, r^2= 1.2D+00 + MO Center= -2.9D-17, 2.4D-17, 2.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.607525 1 Kr dyz 22 -0.389477 1 Kr dyz - 24 0.375265 1 Kr dxx 26 0.273931 1 Kr dxz - 29 -0.273607 1 Kr dzz - + 28 1.669765 1 Kr dyz 25 -0.415434 1 Kr dxy + 22 -0.404557 1 Kr dyz 26 -0.382507 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.898737D+00 - MO Center= 1.8D-16, -3.0D-16, 9.7D-17, r^2= 1.7D+00 + MO Center= -1.4D-16, -2.5D-16, -3.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.987349 1 Kr s 24 -1.958303 1 Kr dxx 27 -1.958303 1 Kr dyy 29 -1.958303 1 Kr dzz 3 -0.998459 1 Kr s 4 -0.541167 1 Kr s 2 -0.166796 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 0.0 0.0 0.0 3.43E-4 3.47E-4 3.50E-4 4.99E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.15E-2 6.40E-2 6.39E-2 6.39E-2 6.39E-2 6.39E-2 0.0 0.0 0.0 +dft: xc 7 7 7 0.46 0.46 0.46 0.46 0.46 0.46 6.63E-2 0.0 0.0 0.0 +dft:xcrho 56 70 84 0.14 0.14 0.15 0.14 0.14 0.14 1.68E-3 0.0 0.0 0.0 +dft:tabcd 56 70 84 8.10E-2 8.67E-2 9.20E-2 8.24E-2 8.62E-2 8.94E-2 1.06E-3 0.0 0.0 0.0 +dft:ebf 56 70 84 4.40E-2 4.82E-2 5.30E-2 4.76E-2 4.94E-2 5.09E-2 6.06E-4 0.0 0.0 0.0 +dft:excf 56 70 84 1.00E-2 1.47E-2 2.00E-2 1.37E-2 1.46E-2 1.53E-2 1.83E-4 0.0 0.0 0.0 +dft:diag 8 8 8 0.0 0.0 0.0 1.10E-3 1.10E-3 1.10E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 5.13E-5 5.45E-5 5.82E-5 8.31E-6 0.0 0.0 0.0 +dft:bld12 7 7 7 2.00E-3 2.00E-3 2.00E-3 8.94E-4 8.96E-4 8.98E-4 1.28E-4 0.0 0.0 0.0 +dft:diis 7 7 7 4.00E-3 4.00E-3 4.00E-3 3.05E-3 3.06E-3 3.06E-3 4.37E-4 0.0 0.0 0.0 +dft:fockb 7 7 7 0.46 0.46 0.46 0.46 0.46 0.46 6.64E-2 0.0 0.0 0.0 +dft:dgemm 57 57 57 2.00E-3 2.00E-3 2.00E-3 2.21E-3 2.26E-3 2.28E-3 4.01E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.50E-3 3.00E-3 3.83E-3 3.85E-3 3.85E-3 3.85E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.53 0.53 0.53 0.54 0.54 0.54 0.54 0.0 0.0 0.0 +dft:total 1 1 1 0.54 0.55 0.55 0.56 0.56 0.56 0.56 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.91D+02 + with a timing overhead of 1.17D-04s - Task times cpu: 6.4s wall: 6.4s - - + Task times cpu: 0.5s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F T T F 0.000000 1.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8467,12 +11629,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-L Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -8484,7 +11645,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8499,7 +11660,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8508,17 +11669,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-L Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -8527,210 +11683,328 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 11.6 + Time prior to 1st pass: 11.6 - Time after variat. SCF: 103.4 - Time prior to 1st pass: 103.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2750.8746231677 -2.75D+03 6.15D-03 2.83D-01 104.3 - d= 0,ls=0.0,diis 2 -2750.8771567659 -2.53D-03 1.46D-03 1.52D-03 105.1 - d= 0,ls=0.0,diis 3 -2750.8772187965 -6.20D-05 6.64D-04 2.03D-04 105.9 - d= 0,ls=0.0,diis 4 -2750.8772395952 -2.08D-05 1.10D-04 5.58D-06 106.7 - d= 0,ls=0.0,diis 5 -2750.8772404077 -8.13D-07 9.60D-07 4.83D-10 107.5 + d= 0,ls=0.0,diis 1 -2750.8746220781 -2.75D+03 6.15D-03 2.83D-01 11.7 + d= 0,ls=0.0,diis 2 -2750.8771557091 -2.53D-03 1.45D-03 1.52D-03 11.8 + d= 0,ls=0.0,diis 3 -2750.8772187835 -6.31D-05 6.64D-04 2.03D-04 11.8 + d= 0,ls=0.0,diis 4 -2750.8772395938 -2.08D-05 1.10D-04 5.58D-06 11.9 + d= 0,ls=0.0,diis 5 -2750.8772404066 -8.13D-07 9.65D-07 4.93D-10 12.0 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2750.877240407728 - One electron energy = -3827.168776766804 - Coulomb energy = 1169.291290508676 - Exchange-Corr. energy = -92.999754149599 + Total DFT energy = -2750.877240406629 + One electron energy = -3827.168775240901 + Coulomb energy = 1169.291288920339 + Exchange-Corr. energy = -92.999754086066 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 35.999999986871 - - Total iterative time = 4.1s + Numeric. integr. density = 35.999999986870 + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.304314D+00 - MO Center= 4.7D-16, 8.3D-17, -6.4D-18, r^2= 9.7D-02 + MO Center= 1.9D-17, 7.5D-18, -1.0D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.017713 1 Kr px 6 -0.420311 1 Kr px - 10 -0.320255 1 Kr py 11 0.230066 1 Kr pz - + 11 0.864177 1 Kr pz 9 -0.545473 1 Kr px + 10 0.383264 1 Kr py 8 -0.356901 1 Kr pz + 6 0.225278 1 Kr px 7 -0.158286 1 Kr py + Vector 9 Occ=2.000000D+00 E=-7.304314D+00 - MO Center= 6.7D-17, -1.8D-17, 4.4D-17, r^2= 9.7D-02 + MO Center= 6.5D-17, -6.9D-17, -3.7D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.028999 1 Kr py 7 -0.424972 1 Kr py - 9 0.347901 1 Kr px - + 10 0.939949 1 Kr py 11 -0.526725 1 Kr pz + 7 -0.388195 1 Kr py 8 0.217535 1 Kr pz + 9 -0.174042 1 Kr px + Vector 10 Occ=2.000000D+00 E=-3.114763D+00 - MO Center= -1.3D-16, 4.6D-17, -8.7D-17, r^2= 1.1D-01 + MO Center= -1.1D-16, 3.4D-17, 3.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.432691 1 Kr dxy 22 0.950628 1 Kr dyz - + 18 0.972100 1 Kr dxx 23 -0.639012 1 Kr dzz + 21 -0.333088 1 Kr dyy 20 -0.170773 1 Kr dxz + Vector 11 Occ=2.000000D+00 E=-3.114763D+00 - MO Center= -7.7D-17, -1.9D-16, 1.1D-16, r^2= 1.1D-01 + MO Center= -6.2D-18, 1.1D-17, 3.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.432205 1 Kr dyz 19 -0.952601 1 Kr dxy - + 21 0.919673 1 Kr dyy 23 -0.756687 1 Kr dzz + 20 0.207768 1 Kr dxz 18 -0.162986 1 Kr dxx + 19 0.158917 1 Kr dxy + Vector 12 Occ=2.000000D+00 E=-3.114763D+00 - MO Center= 2.6D-17, 2.1D-19, -4.1D-17, r^2= 1.1D-01 + MO Center= 8.5D-19, 2.2D-18, 1.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.718643 1 Kr dxz - + 22 1.631373 1 Kr dyz 19 0.439974 1 Kr dxy + 20 -0.321284 1 Kr dxz + Vector 13 Occ=2.000000D+00 E=-3.114763D+00 - MO Center= -3.0D-16, -4.0D-17, 5.9D-17, r^2= 1.1D-01 + MO Center= -3.3D-17, -1.6D-17, -2.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.987976 1 Kr dxx 23 -0.583764 1 Kr dzz - 21 -0.404212 1 Kr dyy - + 20 1.622141 1 Kr dxz 19 0.449449 1 Kr dxy + 22 0.202765 1 Kr dyz 21 -0.162591 1 Kr dyy + Vector 14 Occ=2.000000D+00 E=-3.114763D+00 - MO Center= 6.5D-18, -4.4D-17, -7.9D-18, r^2= 1.1D-01 + MO Center= -1.6D-16, 1.1D-16, 2.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.907295 1 Kr dyy 23 -0.803862 1 Kr dzz - + 19 1.593549 1 Kr dxy 22 -0.503253 1 Kr dyz + 20 -0.392711 1 Kr dxz + Vector 15 Occ=2.000000D+00 E=-8.116899D-01 - MO Center= 3.8D-16, -5.9D-16, 2.4D-16, r^2= 8.4D-01 + MO Center= -1.3D-17, 4.3D-16, 6.4D-17, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.656504 1 Kr s 3 0.466274 1 Kr s 5 -0.439086 1 Kr s 2 0.169593 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-3.152749D-01 - MO Center= 5.5D-16, 3.6D-16, 4.1D-16, r^2= 1.2D+00 + MO Center= 1.4D-15, -6.6D-16, 8.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.823661 1 Kr pz 11 0.383327 1 Kr pz - 12 0.311001 1 Kr px 17 0.254397 1 Kr pz - + 14 0.831999 1 Kr pz 11 0.387207 1 Kr pz + 13 -0.262164 1 Kr py 17 0.256973 1 Kr pz + Vector 17 Occ=2.000000D+00 E=-3.152749D-01 - MO Center= 5.0D-16, -1.8D-16, 6.7D-16, r^2= 1.2D+00 + MO Center= 3.6D-16, -3.1D-16, 2.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.818348 1 Kr px 9 0.380854 1 Kr px - 14 -0.307656 1 Kr pz 15 0.252756 1 Kr px - + 13 0.630523 1 Kr py 12 0.604307 1 Kr px + 10 0.293442 1 Kr py 9 0.281241 1 Kr px + 16 0.194745 1 Kr py 15 0.186647 1 Kr px + Vector 18 Occ=2.000000D+00 E=-3.152749D-01 - MO Center= -7.0D-16, 2.3D-15, 2.2D-16, r^2= 1.2D+00 + MO Center= 1.0D-16, 3.1D-16, -1.1D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.874205 1 Kr py 10 0.406850 1 Kr py - 16 0.270009 1 Kr py - + 12 0.629099 1 Kr px 13 -0.555843 1 Kr py + 9 0.292779 1 Kr px 14 -0.265565 1 Kr pz + 10 -0.258686 1 Kr py 15 0.194305 1 Kr px + 16 -0.171679 1 Kr py + Vector 19 Occ=0.000000D+00 E= 3.384806D-01 - MO Center= 2.5D-12, 3.7D-12, 8.5D-14, r^2= 2.7D+00 + MO Center= 3.9D-12, -1.7D-13, -3.9D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.532367 1 Kr s 4 1.908392 1 Kr s 24 -0.702609 1 Kr dxx 27 -0.702609 1 Kr dyy 29 -0.702609 1 Kr dzz 3 -0.307221 1 Kr s 2 0.193830 1 Kr s - + Vector 20 Occ=0.000000D+00 E= 3.387717D-01 - MO Center= -1.2D-12, 2.8D-13, 6.3D-13, r^2= 3.6D+00 + MO Center= -2.5D-12, -1.9D-13, 2.1D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.108462 1 Kr px 12 -0.966238 1 Kr px - 17 -0.567291 1 Kr pz 14 0.494503 1 Kr pz - 9 -0.316907 1 Kr px 16 -0.254788 1 Kr py - 13 0.222096 1 Kr py 11 0.162187 1 Kr pz - + 15 0.978625 1 Kr px 12 -0.853061 1 Kr px + 17 -0.807773 1 Kr pz 14 0.704130 1 Kr pz + 9 -0.279787 1 Kr px 11 0.230940 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 3.387717D-01 - MO Center= -2.4D-13, 8.8D-14, -5.1D-13, r^2= 3.6D+00 + MO Center= -2.2D-13, 9.3D-13, -1.8D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.135622 1 Kr pz 14 -0.989913 1 Kr pz - 15 0.536255 1 Kr px 12 -0.467450 1 Kr px - 11 -0.324672 1 Kr pz 16 -0.195494 1 Kr py - 13 0.170411 1 Kr py 9 -0.153314 1 Kr px - + 16 1.215261 1 Kr py 13 -1.059334 1 Kr py + 10 -0.347440 1 Kr py 15 -0.286194 1 Kr px + 12 0.249473 1 Kr px 17 -0.238031 1 Kr pz + 14 0.207490 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 3.387717D-01 - MO Center= -1.1D-12, -4.1D-12, -2.1D-13, r^2= 3.6D+00 + MO Center= -1.2D-12, -5.8D-13, -1.5D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.229752 1 Kr py 13 -1.071966 1 Kr py - 10 -0.351583 1 Kr py 15 0.314907 1 Kr px - 12 -0.274502 1 Kr px - + 17 0.951982 1 Kr pz 14 -0.829835 1 Kr pz + 15 0.758821 1 Kr px 12 -0.661459 1 Kr px + 16 0.365166 1 Kr py 13 -0.318312 1 Kr py + 11 -0.272169 1 Kr pz 9 -0.216945 1 Kr px + Vector 23 Occ=0.000000D+00 E= 5.212463D-01 - MO Center= 8.7D-16, -2.1D-16, -3.1D-17, r^2= 1.2D+00 + MO Center= 1.2D-17, 6.6D-16, 2.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.742769 1 Kr dxy 19 -0.391675 1 Kr dxy - 28 -0.199383 1 Kr dyz - + 27 0.927443 1 Kr dyy 29 -0.826536 1 Kr dzz + 21 -0.208436 1 Kr dyy 23 0.185758 1 Kr dzz + Vector 24 Occ=0.000000D+00 E= 5.212463D-01 - MO Center= -6.4D-17, -1.0D-15, 3.2D-17, r^2= 1.2D+00 + MO Center= 1.2D-16, 3.6D-16, -4.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.737302 1 Kr dyz 22 -0.390446 1 Kr dyz - 25 0.170633 1 Kr dxy - + 24 1.004493 1 Kr dxx 29 -0.587309 1 Kr dzz + 27 -0.417184 1 Kr dyy 18 -0.225753 1 Kr dxx + 28 0.212418 1 Kr dyz + Vector 25 Occ=0.000000D+00 E= 5.212463D-01 - MO Center= 6.4D-17, -5.3D-20, -9.2D-16, r^2= 1.2D+00 + MO Center= -2.3D-16, -8.2D-16, 2.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.764529 1 Kr dxz 20 -0.396566 1 Kr dxz - + 25 1.638882 1 Kr dxy 28 -0.526190 1 Kr dyz + 26 -0.376834 1 Kr dxz 19 -0.368327 1 Kr dxy + Vector 26 Occ=0.000000D+00 E= 5.212463D-01 - MO Center= -7.2D-16, 6.4D-17, 7.2D-16, r^2= 1.2D+00 + MO Center= -8.4D-16, 2.2D-17, 1.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.998658 1 Kr dxx 27 -0.570492 1 Kr dyy - 29 -0.428166 1 Kr dzz 28 -0.234065 1 Kr dyz - 18 -0.224441 1 Kr dxx 25 -0.219641 1 Kr dxy - + 26 1.716240 1 Kr dxz 25 0.394844 1 Kr dxy + 20 -0.385713 1 Kr dxz + Vector 27 Occ=0.000000D+00 E= 5.212463D-01 - MO Center= -7.9D-17, -1.2D-15, -2.2D-15, r^2= 1.2D+00 + MO Center= -2.0D-16, 6.1D-16, -5.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.920015 1 Kr dzz 27 0.838631 1 Kr dyy - 23 0.206767 1 Kr dzz 21 -0.188477 1 Kr dyy - + 28 1.671044 1 Kr dyz 25 0.516194 1 Kr dxy + 22 -0.375555 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 1.867679D+00 - MO Center= -1.2D-16, -2.0D-16, 1.9D-17, r^2= 1.7D+00 + MO Center= -5.4D-16, 3.2D-16, -1.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.047003 1 Kr s 24 -1.975442 1 Kr dxx 27 -1.975442 1 Kr dyy 29 -1.975442 1 Kr dzz 3 -0.932223 1 Kr s 4 -0.523186 1 Kr s 2 -0.162186 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.42E-4 2.46E-4 2.47E-4 4.94E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.25E-2 6.30E-2 6.39E-2 6.39E-2 6.39E-2 6.39E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.33 0.33 0.34 0.34 0.34 0.34 6.72E-2 0.0 0.0 0.0 +dft:xcrho 35 50 70 9.10E-2 9.82E-2 0.10 9.40E-2 9.86E-2 0.10 1.48E-3 0.0 0.0 0.0 +dft:tabcd 35 50 70 6.00E-2 6.15E-2 6.30E-2 6.04E-2 6.18E-2 6.34E-2 9.06E-4 0.0 0.0 0.0 +dft:ebf 35 50 70 3.10E-2 3.62E-2 4.30E-2 3.35E-2 3.53E-2 3.80E-2 5.42E-4 0.0 0.0 0.0 +dft:excf 35 50 70 1.00E-2 1.05E-2 1.20E-2 9.81E-3 1.04E-2 1.10E-2 1.56E-4 0.0 0.0 0.0 +dft:diag 6 6 6 1.00E-3 1.50E-3 2.00E-3 8.96E-4 8.99E-4 9.00E-4 1.50E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 5.00E-4 1.00E-3 4.22E-5 4.40E-5 4.63E-5 9.25E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 6.36E-4 6.37E-4 6.39E-4 1.28E-4 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 0.0 0.0 2.12E-3 2.12E-3 2.13E-3 4.25E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.33 0.33 0.34 0.34 0.34 0.34 6.73E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 0.0 0.0 1.59E-3 1.63E-3 1.65E-3 4.02E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 3.75E-3 3.76E-3 3.77E-3 3.77E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.40 0.40 0.41 0.41 0.41 0.41 0.41 0.0 0.0 0.0 +dft:total 1 1 1 0.41 0.42 0.42 0.43 0.43 0.43 0.43 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.81D+02 + with a timing overhead of 1.40D-04s - Task times cpu: 4.8s wall: 4.8s - - + Task times cpu: 0.4s wall: 0.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.540000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F T T F 0.000000 1.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8748,12 +12022,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -8765,7 +12039,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8780,7 +12054,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8789,18 +12063,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.54000002 Hartree-Fock Exchange - 1.00000000 M06-2X Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -8809,214 +12077,333 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 12.0 + Time prior to 1st pass: 12.0 - Time after variat. SCF: 108.2 - Time prior to 1st pass: 108.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2751.0586775892 -2.75D+03 8.29D-03 1.95D+00 109.1 - d= 0,ls=0.0,diis 2 -2751.0619703083 -3.29D-03 1.09D-03 5.41D-04 110.1 - d= 0,ls=0.0,diis 3 -2751.0620063664 -3.61D-05 3.82D-04 7.65D-05 111.0 - d= 0,ls=0.0,diis 4 -2751.0620151886 -8.82D-06 3.02D-05 4.46D-07 111.9 - d= 0,ls=0.0,diis 5 -2751.0620152449 -5.63D-08 1.94D-06 6.41D-10 112.8 + d= 0,ls=0.0,diis 1 -2751.0586751698 -2.75D+03 8.29D-03 1.95D+00 12.1 + d= 0,ls=0.0,diis 2 -2751.0619678771 -3.29D-03 1.09D-03 5.41D-04 12.2 + d= 0,ls=0.0,diis 3 -2751.0620043542 -3.65D-05 3.82D-04 7.65D-05 12.3 + d= 0,ls=0.0,diis 4 -2751.0620131805 -8.83D-06 3.02D-05 4.46D-07 12.3 + d= 0,ls=0.0,diis 5 -2751.0620132369 -5.63D-08 1.94D-06 6.38D-10 12.4 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2751.062015244927 - One electron energy = -3827.154852655494 - Coulomb energy = 1169.267859035703 - Exchange-Corr. energy = -93.175021625136 + Total DFT energy = -2751.062013236859 + One electron energy = -3827.154850305676 + Coulomb energy = 1169.267856587616 + Exchange-Corr. energy = -93.175019518799 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999986333 - Total iterative time = 4.6s - + Total iterative time = 0.4s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.688446D+00 - MO Center= -3.2D-16, 5.4D-18, 1.3D-16, r^2= 9.7D-02 + MO Center= 5.0D-17, -1.0D-16, 2.0D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.021526 1 Kr px 6 -0.421708 1 Kr px - 11 -0.384398 1 Kr pz 8 0.158688 1 Kr pz - + 10 0.958751 1 Kr py 7 -0.395793 1 Kr py + 11 0.370808 1 Kr pz 9 0.367169 1 Kr px + 8 -0.153078 1 Kr pz 6 -0.151576 1 Kr px + Vector 9 Occ=2.000000D+00 E=-7.688446D+00 - MO Center= -9.3D-17, 1.3D-16, -1.4D-17, r^2= 9.7D-02 + MO Center= -1.1D-16, -1.3D-16, 3.5D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.777988 1 Kr py 11 -0.720404 1 Kr pz - 7 -0.321170 1 Kr py 8 0.297399 1 Kr pz - 9 -0.259362 1 Kr px - - Vector 10 Occ=2.000000D+00 E=-3.461346D+00 - MO Center= -1.3D-17, -1.4D-17, -2.0D-18, r^2= 1.1D-01 + 11 0.783842 1 Kr pz 9 0.557076 1 Kr px + 10 -0.516501 1 Kr py 8 -0.323587 1 Kr pz + 6 -0.229973 1 Kr px 7 0.213223 1 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.461345D+00 + MO Center= 1.6D-16, -4.6D-17, -1.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.690167 1 Kr dxy 22 0.283405 1 Kr dyz - 20 -0.174545 1 Kr dxz - - Vector 11 Occ=2.000000D+00 E=-3.461346D+00 - MO Center= 4.5D-17, 1.8D-17, 2.7D-17, r^2= 1.1D-01 + 18 0.854328 1 Kr dxx 21 -0.838276 1 Kr dyy + 20 -0.246746 1 Kr dxz 22 0.198054 1 Kr dyz + + Vector 11 Occ=2.000000D+00 E=-3.461345D+00 + MO Center= -5.2D-17, 2.8D-17, -1.5D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.645540 1 Kr dxz 22 0.501882 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.461346D+00 - MO Center= -1.1D-17, 3.1D-17, 3.9D-17, r^2= 1.1D-01 + 23 0.984013 1 Kr dzz 18 -0.501329 1 Kr dxx + 21 -0.482684 1 Kr dyy 20 -0.206346 1 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.461345D+00 + MO Center= -6.0D-17, 1.7D-17, 1.3D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.623351 1 Kr dyz 20 -0.478487 1 Kr dxz - 19 -0.321497 1 Kr dxy - - Vector 13 Occ=2.000000D+00 E=-3.461346D+00 - MO Center= -7.2D-18, -5.4D-17, -2.7D-17, r^2= 1.1D-01 + 20 1.653691 1 Kr dxz 22 -0.317487 1 Kr dyz + 21 -0.207068 1 Kr dyy + + Vector 13 Occ=2.000000D+00 E=-3.461345D+00 + MO Center= -1.8D-17, -3.9D-17, 4.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.989633 1 Kr dzz 21 -0.579483 1 Kr dyy - 18 -0.410151 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.461346D+00 - MO Center= 1.8D-17, -1.0D-16, -5.4D-18, r^2= 1.1D-01 + 22 1.612209 1 Kr dyz 19 -0.459376 1 Kr dxy + 20 0.354399 1 Kr dxz + + Vector 14 Occ=2.000000D+00 E=-3.461345D+00 + MO Center= -1.2D-17, 1.4D-17, -2.8D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.906032 1 Kr dxx 21 -0.808294 1 Kr dyy - + 19 1.658568 1 Kr dxy 22 0.460429 1 Kr dyz + Vector 15 Occ=2.000000D+00 E=-9.570925D-01 - MO Center= 2.1D-15, 1.4D-15, -3.3D-15, r^2= 8.4D-01 + MO Center= 8.7D-16, -6.7D-17, -2.1D-15, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650982 1 Kr s 3 0.483153 1 Kr s 5 -0.446120 1 Kr s 2 0.169929 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-4.146851D-01 - MO Center= -4.6D-16, -3.5D-16, 2.1D-15, r^2= 1.3D+00 + MO Center= 1.2D-15, 9.1D-17, 6.5D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.854565 1 Kr pz 11 0.397974 1 Kr pz - 17 0.270785 1 Kr pz 13 -0.177925 1 Kr py - + 14 0.520777 1 Kr pz 13 -0.516864 1 Kr py + 12 0.477936 1 Kr px 11 0.242528 1 Kr pz + 10 -0.240706 1 Kr py 9 0.222577 1 Kr px + 17 0.165018 1 Kr pz 16 -0.163778 1 Kr py + 15 0.151443 1 Kr px + Vector 17 Occ=2.000000D+00 E=-4.146851D-01 - MO Center= 5.3D-16, 6.7D-17, -9.8D-16, r^2= 1.3D+00 + MO Center= 1.5D-16, 1.2D-15, 5.4D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.856892 1 Kr py 10 0.399058 1 Kr py - 16 0.271522 1 Kr py 14 0.174803 1 Kr pz - + 13 0.671809 1 Kr py 14 0.546028 1 Kr pz + 10 0.312864 1 Kr py 11 0.254288 1 Kr pz + 16 0.212875 1 Kr py 17 0.173019 1 Kr pz + Vector 18 Occ=2.000000D+00 E=-4.146851D-01 - MO Center= 3.5D-16, 6.7D-19, 1.3D-15, r^2= 1.3D+00 + MO Center= -1.3D-15, -6.7D-16, 1.4D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.871767 1 Kr px 9 0.405985 1 Kr px - 15 0.276235 1 Kr px - + 12 0.721839 1 Kr px 14 -0.444325 1 Kr pz + 9 0.336163 1 Kr px 15 0.228728 1 Kr px + 13 0.219784 1 Kr py 11 -0.206924 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 3.577988D-01 - MO Center= -1.4D-15, -8.1D-15, -9.8D-14, r^2= 3.6D+00 + MO Center= -5.0D-14, -3.2D-15, -4.5D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.265275 1 Kr pz 14 -1.107770 1 Kr pz - 11 -0.363917 1 Kr pz - + 15 0.948286 1 Kr px 17 0.841864 1 Kr pz + 12 -0.830240 1 Kr px 14 -0.737066 1 Kr pz + 9 -0.272745 1 Kr px 11 -0.242136 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 3.577988D-01 - MO Center= -4.4D-15, 6.2D-14, -4.9D-15, r^2= 3.6D+00 + MO Center= 2.0D-15, -1.5D-14, -1.1D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.262188 1 Kr py 13 -1.105068 1 Kr py - 10 -0.363029 1 Kr py - + 16 1.254650 1 Kr py 13 -1.098468 1 Kr py + 10 -0.360861 1 Kr py 15 -0.171431 1 Kr px + 12 0.150091 1 Kr px + Vector 21 Occ=0.000000D+00 E= 3.577988D-01 - MO Center= 7.2D-14, 5.1D-15, -1.1D-15, r^2= 3.6D+00 + MO Center= 6.4D-14, 1.4D-14, -7.2D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.266314 1 Kr px 12 -1.108680 1 Kr px - 9 -0.364216 1 Kr px - + 17 0.945940 1 Kr pz 14 -0.828186 1 Kr pz + 15 -0.826897 1 Kr px 12 0.723962 1 Kr px + 11 -0.272070 1 Kr pz 9 0.237831 1 Kr px + 16 -0.183936 1 Kr py 13 0.161039 1 Kr py + Vector 22 Occ=0.000000D+00 E= 3.725974D-01 - MO Center= -6.6D-14, -5.9D-14, 1.1D-13, r^2= 2.8D+00 + MO Center= -1.6D-14, 4.1D-15, 1.2D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.615877 1 Kr s 4 1.896373 1 Kr s 24 -0.744211 1 Kr dxx 27 -0.744211 1 Kr dyy 29 -0.744211 1 Kr dzz 3 -0.316944 1 Kr s 2 0.190533 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.992486D-01 - MO Center= -4.5D-16, -2.5D-16, 1.7D-15, r^2= 1.2D+00 + MO Center= 3.5D-16, 4.5D-16, 1.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.897917 1 Kr dzz 28 -0.707407 1 Kr dyz - 27 -0.635616 1 Kr dyy 24 -0.262301 1 Kr dxx - 23 -0.197487 1 Kr dzz 25 0.195490 1 Kr dxy - 22 0.155586 1 Kr dyz - + 29 0.977398 1 Kr dzz 27 -0.569417 1 Kr dyy + 24 -0.407981 1 Kr dxx 25 -0.326190 1 Kr dxy + 28 0.326738 1 Kr dyz 23 -0.214967 1 Kr dzz + Vector 24 Occ=0.000000D+00 E= 5.992486D-01 - MO Center= 8.0D-16, -8.2D-17, -1.3D-15, r^2= 1.2D+00 + MO Center= -5.6D-16, -3.1D-16, 2.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.643665 1 Kr dxz 24 -0.368113 1 Kr dxx - 20 -0.361505 1 Kr dxz 27 0.204698 1 Kr dyy - 29 0.163415 1 Kr dzz - + 28 1.063467 1 Kr dyz 24 0.698779 1 Kr dxx + 27 -0.575333 1 Kr dyy 25 0.506017 1 Kr dxy + 26 -0.245692 1 Kr dxz 22 -0.233897 1 Kr dyz + 18 -0.153688 1 Kr dxx + Vector 25 Occ=0.000000D+00 E= 5.992486D-01 - MO Center= -7.9D-16, -2.0D-16, 6.1D-16, r^2= 1.2D+00 + MO Center= -6.0D-16, 9.6D-17, 2.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.407278 1 Kr dyz 25 -0.598510 1 Kr dxy - 29 0.448252 1 Kr dzz 24 -0.396078 1 Kr dxx - 22 -0.309515 1 Kr dyz 26 -0.238228 1 Kr dxz - + 28 1.111084 1 Kr dyz 26 0.690447 1 Kr dxz + 25 0.580172 1 Kr dxy 27 0.530059 1 Kr dyy + 24 -0.502593 1 Kr dxx 22 -0.244370 1 Kr dyz + 20 -0.151856 1 Kr dxz + Vector 26 Occ=0.000000D+00 E= 5.992486D-01 - MO Center= -1.9D-15, -1.2D-15, -1.1D-16, r^2= 1.2D+00 + MO Center= 4.9D-16, -5.0D-17, -5.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.822684 1 Kr dxx 27 -0.765138 1 Kr dyy - 26 0.578245 1 Kr dxz 28 0.435844 1 Kr dyz - 25 -0.247018 1 Kr dxy 18 -0.180940 1 Kr dxx - 21 0.168283 1 Kr dyy - + 26 1.600249 1 Kr dxz 28 -0.375608 1 Kr dyz + 20 -0.351956 1 Kr dxz 24 0.345379 1 Kr dxx + 27 -0.286778 1 Kr dyy + Vector 27 Occ=0.000000D+00 E= 5.992486D-01 - MO Center= -3.8D-16, -2.6D-17, -1.8D-16, r^2= 1.2D+00 + MO Center= -2.6D-16, -3.8D-16, 2.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.628701 1 Kr dxy 28 0.667372 1 Kr dyz - 19 -0.358214 1 Kr dxy - + 25 1.553303 1 Kr dxy 28 -0.709328 1 Kr dyz + 19 -0.341631 1 Kr dxy 29 0.253151 1 Kr dzz + 22 0.156009 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 1.910078D+00 - MO Center= -2.8D-17, -3.3D-17, -2.9D-17, r^2= 1.7D+00 + MO Center= -1.1D-19, 5.0D-17, 1.9D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.973418 1 Kr s 24 -1.961003 1 Kr dxx 27 -1.961003 1 Kr dyy 29 -1.961003 1 Kr dzz 3 -0.926286 1 Kr s 4 -0.563070 1 Kr s 2 -0.169373 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.56E-4 2.59E-4 2.60E-4 5.21E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.22E-2 6.40E-2 6.38E-2 6.38E-2 6.38E-2 6.38E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.35 0.35 0.35 0.35 0.35 0.35 7.03E-2 0.0 0.0 0.0 +dft:xcrho 40 50 55 9.90E-2 0.10 0.10 9.72E-2 9.94E-2 0.10 1.85E-3 0.0 0.0 0.0 +dft:tabcd 40 50 55 5.60E-2 6.02E-2 6.30E-2 5.84E-2 6.21E-2 6.53E-2 1.19E-3 0.0 0.0 0.0 +dft:ebf 40 50 55 3.10E-2 3.57E-2 3.80E-2 3.43E-2 3.54E-2 3.63E-2 6.60E-4 0.0 0.0 0.0 +dft:excf 40 50 55 4.00E-3 5.50E-3 7.00E-3 5.60E-3 5.96E-3 6.26E-3 1.14E-4 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 8.12E-4 8.12E-4 8.13E-4 1.36E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.96E-5 4.11E-5 4.27E-5 8.54E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 6.37E-4 6.38E-4 6.39E-4 1.28E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.13E-3 2.13E-3 2.13E-3 4.27E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.35 0.35 0.35 0.35 0.35 0.35 7.04E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.59E-3 1.64E-3 1.65E-3 4.03E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 3.88E-3 3.89E-3 3.90E-3 3.90E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.42 0.42 0.42 0.43 0.43 0.43 0.43 0.0 0.0 0.0 +dft:total 1 1 1 0.43 0.43 0.44 0.44 0.44 0.44 0.44 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.81D+02 + with a timing overhead of 1.40D-04s - Task times cpu: 5.3s wall: 5.3s - - + Task times cpu: 0.4s wall: 0.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F T T F 0.000000 1.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -9034,12 +12421,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-HF Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -9051,7 +12437,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9066,7 +12452,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -9075,17 +12461,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-HF Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -9094,217 +12475,337 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 12.5 + Time prior to 1st pass: 12.5 - Time after variat. SCF: 113.5 - Time prior to 1st pass: 113.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2657.4216987755 -2.66D+03 2.37D-01 1.11D+02 114.3 - d= 0,ls=0.0,diis 2 -2656.0279298507 1.39D+00 2.65D-01 3.40D+01 115.1 - d= 0,ls=0.0,diis 3 -2656.9563049467 -9.28D-01 1.89D-01 9.07D+00 115.9 - d= 0,ls=0.0,diis 4 -2658.1077686598 -1.15D+00 4.65D-02 2.27D+00 116.8 - d= 0,ls=0.0,diis 5 -2658.3662735082 -2.59D-01 5.48D-03 1.03D-01 117.6 + d= 0,ls=0.0,diis 1 -2657.4216992108 -2.66D+03 2.37D-01 1.11D+02 12.6 + d= 0,ls=0.0,diis 2 -2656.0279193861 1.39D+00 2.65D-01 3.40D+01 12.6 + d= 0,ls=0.0,diis 3 -2656.9563025558 -9.28D-01 1.89D-01 9.07D+00 12.7 + d= 0,ls=0.0,diis 4 -2658.1077366649 -1.15D+00 4.65D-02 2.27D+00 12.8 + d= 0,ls=0.0,diis 5 -2658.3662713952 -2.59D-01 5.48D-03 1.03D-01 12.8 Resetting Diis - d= 0,ls=0.0,diis 6 -2658.3724253358 -6.15D-03 5.13D-03 1.72D-02 118.4 - d= 0,ls=0.0,diis 7 -2658.3741400744 -1.71D-03 2.23D-03 4.06D-04 119.2 - d= 0,ls=0.0,diis 8 -2658.3739731600 1.67D-04 1.43D-03 2.00D-03 120.1 - d= 0,ls=0.0,diis 9 -2658.3741939431 -2.21D-04 1.08D-04 4.32D-06 120.9 - d= 0,ls=0.0,diis 10 -2658.3741946581 -7.15D-07 1.27D-05 1.09D-07 121.7 - d= 0,ls=0.0,diis 11 -2658.3741946726 -1.45D-08 1.50D-06 1.71D-09 122.5 + d= 0,ls=0.0,diis 6 -2658.3724248539 -6.15D-03 5.13D-03 1.72D-02 12.9 + d= 0,ls=0.0,diis 7 -2658.3741400740 -1.72D-03 2.23D-03 4.06D-04 13.0 + d= 0,ls=0.0,diis 8 -2658.3739731617 1.67D-04 1.43D-03 2.00D-03 13.0 + d= 0,ls=0.0,diis 9 -2658.3741939426 -2.21D-04 1.08D-04 4.32D-06 13.1 + d= 0,ls=0.0,diis 10 -2658.3741946573 -7.15D-07 1.27D-05 1.10D-07 13.2 + d= 0,ls=0.0,diis 11 -2658.3741946718 -1.45D-08 1.50D-06 1.71D-09 13.2 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2658.374194672583 - One electron energy = -3791.504812176667 - Coulomb energy = 1132.842202627939 - Exchange-Corr. energy = 0.288414876146 + Total DFT energy = -2658.374194671810 + One electron energy = -3791.504812264855 + Coulomb energy = 1132.842202716845 + Exchange-Corr. energy = 0.288414876201 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999951889 - Total iterative time = 9.1s - + Total iterative time = 0.7s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-5.365579D+00 - MO Center= -8.5D-17, 3.1D-16, 6.6D-18, r^2= 1.1D-01 + MO Center= 5.2D-17, -7.0D-17, 1.1D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.783328 1 Kr py 9 0.611494 1 Kr px - 11 0.347211 1 Kr pz 7 -0.336935 1 Kr py - 6 -0.263023 1 Kr px - + 11 0.992624 1 Kr pz 8 -0.426959 1 Kr pz + 9 -0.290508 1 Kr px 10 -0.195921 1 Kr py + Vector 9 Occ=2.000000D+00 E=-5.365579D+00 - MO Center= -1.0D-16, -6.6D-17, -4.3D-17, r^2= 1.1D-01 + MO Center= -2.3D-16, -2.9D-17, 1.6D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.833649 1 Kr px 10 -0.642465 1 Kr py - 6 -0.358579 1 Kr px 7 0.276345 1 Kr py - + 9 0.744348 1 Kr px 10 0.658107 1 Kr py + 11 0.347741 1 Kr pz 6 -0.320168 1 Kr px + 7 -0.283073 1 Kr py + Vector 10 Occ=2.000000D+00 E=-1.761683D+00 - MO Center= -8.0D-18, 2.0D-17, 1.2D-16, r^2= 1.3D-01 + MO Center= -2.6D-17, 2.5D-17, -4.8D-18, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.681090 1 Kr dyz 28 0.185458 1 Kr dyz - + 18 0.910202 1 Kr dxx 21 -0.751883 1 Kr dyy + 23 -0.158318 1 Kr dzz + Vector 11 Occ=2.000000D+00 E=-1.761683D+00 - MO Center= -8.4D-17, -1.4D-18, -4.1D-17, r^2= 1.3D-01 + MO Center= 2.4D-17, 1.4D-16, -1.4D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.681266 1 Kr dxz 26 0.185477 1 Kr dxz - + 23 0.951871 1 Kr dzz 21 -0.609610 1 Kr dyy + 18 -0.342260 1 Kr dxx 22 0.228498 1 Kr dyz + Vector 12 Occ=2.000000D+00 E=-1.761683D+00 - MO Center= 2.8D-17, -2.0D-17, 4.0D-19, r^2= 1.3D-01 + MO Center= -1.2D-17, 1.0D-16, -1.6D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.680375 1 Kr dxy 25 0.185379 1 Kr dxy - + 22 1.656459 1 Kr dyz 20 -0.206162 1 Kr dxz + 28 0.182741 1 Kr dyz + Vector 13 Occ=2.000000D+00 E=-1.761683D+00 - MO Center= 9.8D-17, 2.3D-17, -4.9D-17, r^2= 1.3D-01 + MO Center= -5.4D-17, -3.6D-17, -1.4D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.971399 1 Kr dxx 21 -0.540784 1 Kr dyy - 23 -0.430615 1 Kr dzz - + 19 1.607998 1 Kr dxy 20 0.493974 1 Kr dxz + 25 0.177394 1 Kr dxy + Vector 14 Occ=2.000000D+00 E=-1.761683D+00 - MO Center= -9.2D-18, -3.4D-17, 4.7D-17, r^2= 1.3D-01 + MO Center= -2.6D-17, -4.6D-17, 1.3D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.873023 1 Kr dzz 21 0.809462 1 Kr dyy - + 20 1.598200 1 Kr dxz 19 -0.502181 1 Kr dxy + 22 0.184286 1 Kr dyz 26 0.176314 1 Kr dxz + Vector 15 Occ=2.000000D+00 E=-3.727596D-01 - MO Center= -7.8D-17, 9.8D-17, 7.2D-17, r^2= 9.0D-01 + MO Center= 2.8D-16, 2.5D-16, -2.9D-16, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.584671 1 Kr s 4 0.521882 1 Kr s 5 -0.444056 1 Kr s 2 0.178326 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-5.736821D-03 - MO Center= -1.8D-16, 5.5D-16, -3.5D-17, r^2= 1.8D+00 + MO Center= 6.3D-16, 4.2D-16, -1.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.607339 1 Kr py 16 0.492114 1 Kr py - 10 0.355949 1 Kr py 12 -0.205544 1 Kr px - 15 -0.166548 1 Kr px - + 14 0.494183 1 Kr pz 12 -0.403881 1 Kr px + 17 0.400426 1 Kr pz 15 -0.327256 1 Kr px + 11 0.289631 1 Kr pz 9 -0.236706 1 Kr px + Vector 17 Occ=2.000000D+00 E=-5.736821D-03 - MO Center= -8.6D-17, 4.8D-18, 2.0D-16, r^2= 1.8D+00 + MO Center= -4.3D-16, 1.5D-16, -3.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.468939 1 Kr pz 12 -0.414285 1 Kr px - 17 0.379972 1 Kr pz 15 -0.335686 1 Kr px - 11 0.274836 1 Kr pz 9 -0.242804 1 Kr px - + 12 0.450069 1 Kr px 15 0.364681 1 Kr px + 14 0.328382 1 Kr pz 13 -0.317352 1 Kr py + 17 0.266081 1 Kr pz 9 0.263776 1 Kr px + 16 -0.257144 1 Kr py 11 0.192458 1 Kr pz + 10 -0.185994 1 Kr py + Vector 18 Occ=2.000000D+00 E=-5.736821D-03 - MO Center= -4.0D-16, -3.2D-17, -2.6D-16, r^2= 1.8D+00 + MO Center= -3.5D-16, -1.2D-16, -8.4D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.444105 1 Kr px 14 0.437270 1 Kr pz - 15 0.359849 1 Kr px 17 0.354310 1 Kr pz - 9 0.260281 1 Kr px 11 0.256275 1 Kr pz - 13 0.150584 1 Kr py - + 13 0.553736 1 Kr py 16 0.448681 1 Kr py + 10 0.324534 1 Kr py 14 0.243018 1 Kr pz + 12 0.213138 1 Kr px 17 0.196912 1 Kr pz + 15 0.172701 1 Kr px + Vector 19 Occ=0.000000D+00 E= 4.275878D-01 - MO Center= 5.9D-15, 2.9D-14, 1.2D-14, r^2= 2.8D+00 + MO Center= -8.8D-15, 6.1D-15, 5.9D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.660111 1 Kr s 4 1.913989 1 Kr s 24 -0.777691 1 Kr dxx 27 -0.777691 1 Kr dyy 29 -0.777691 1 Kr dzz 3 -0.288439 1 Kr s 2 0.211980 1 Kr s - + Vector 20 Occ=0.000000D+00 E= 4.438896D-01 - MO Center= 2.5D-16, -2.8D-14, 1.8D-15, r^2= 3.1D+00 + MO Center= 8.2D-15, -3.4D-15, 1.9D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.256051 1 Kr py 16 -1.188539 1 Kr py - 10 0.489708 1 Kr py 7 -0.162652 1 Kr py - + 12 1.134405 1 Kr px 15 -1.073432 1 Kr px + 13 -0.475491 1 Kr py 16 0.449934 1 Kr py + 9 0.442281 1 Kr px 14 0.266639 1 Kr pz + 17 -0.252308 1 Kr pz 10 -0.185384 1 Kr py + Vector 21 Occ=0.000000D+00 E= 4.438896D-01 - MO Center= 2.9D-16, -8.7D-16, -1.4D-14, r^2= 3.1D+00 + MO Center= 2.1D-15, 1.6D-15, -6.2D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.255801 1 Kr pz 17 -1.188303 1 Kr pz - 11 0.489611 1 Kr pz 8 -0.162620 1 Kr pz - + 14 1.156412 1 Kr pz 17 -1.094256 1 Kr pz + 11 0.450861 1 Kr pz 12 -0.396984 1 Kr px + 15 0.375646 1 Kr px 13 -0.298628 1 Kr py + 16 0.282578 1 Kr py 9 -0.154776 1 Kr px + Vector 22 Occ=0.000000D+00 E= 4.438896D-01 - MO Center= -5.8D-15, -5.9D-17, -1.5D-16, r^2= 3.1D+00 + MO Center= -1.4D-15, -4.3D-15, -1.6D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.258238 1 Kr px 15 -1.190609 1 Kr px - 9 0.490561 1 Kr px 6 -0.162935 1 Kr px - + 13 1.126407 1 Kr py 16 -1.065864 1 Kr py + 10 0.439163 1 Kr py 14 0.419140 1 Kr pz + 17 -0.396612 1 Kr pz 12 0.373621 1 Kr px + 15 -0.353539 1 Kr px 11 0.163414 1 Kr pz + Vector 23 Occ=0.000000D+00 E= 7.060881D-01 - MO Center= 3.1D-16, 4.4D-17, 8.4D-17, r^2= 1.2D+00 + MO Center= -6.2D-17, -3.2D-16, -4.8D-18, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.604973 1 Kr dxz 25 0.705301 1 Kr dxy - 20 -0.479591 1 Kr dxz 19 -0.210755 1 Kr dxy - + 25 1.755828 1 Kr dxy 19 -0.524669 1 Kr dxy + Vector 24 Occ=0.000000D+00 E= 7.060881D-01 - MO Center= -7.6D-17, -5.1D-16, 2.3D-16, r^2= 1.2D+00 + MO Center= -1.0D-16, 2.9D-16, 2.0D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.605760 1 Kr dxy 26 -0.706213 1 Kr dxz - 19 -0.479826 1 Kr dxy 20 0.211027 1 Kr dxz - + 27 0.962012 1 Kr dyy 24 -0.757954 1 Kr dxx + 21 -0.287464 1 Kr dyy 18 0.226488 1 Kr dxx + 29 -0.204058 1 Kr dzz + Vector 25 Occ=0.000000D+00 E= 7.060881D-01 - MO Center= 1.4D-18, -4.8D-16, -2.0D-16, r^2= 1.2D+00 + MO Center= 9.4D-17, 2.1D-16, -5.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.755139 1 Kr dyz 22 -0.524463 1 Kr dyz - + 29 0.991519 1 Kr dzz 24 -0.671532 1 Kr dxx + 27 -0.319986 1 Kr dyy 23 -0.296281 1 Kr dzz + 18 0.200664 1 Kr dxx + Vector 26 Occ=0.000000D+00 E= 7.060881D-01 - MO Center= 1.2D-17, -1.7D-16, -7.9D-17, r^2= 1.2D+00 + MO Center= 4.4D-17, -1.9D-17, 8.1D-18, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.906314 1 Kr dyy 29 -0.844115 1 Kr dzz - 21 -0.270821 1 Kr dyy 23 0.252235 1 Kr dzz - + 26 1.654697 1 Kr dxz 28 -0.587144 1 Kr dyz + 20 -0.494449 1 Kr dxz 22 0.175448 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 7.060881D-01 - MO Center= -4.3D-16, 5.1D-17, 2.8D-16, r^2= 1.2D+00 + MO Center= -4.8D-16, -1.3D-15, 6.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.010087 1 Kr dxx 29 -0.558904 1 Kr dzz - 27 -0.451183 1 Kr dyy 18 -0.301830 1 Kr dxx - 23 0.167009 1 Kr dzz - + 28 1.651654 1 Kr dyz 26 0.587170 1 Kr dxz + 22 -0.493540 1 Kr dyz 20 -0.175456 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 2.046330D+00 - MO Center= -2.5D-17, -1.8D-16, -8.9D-17, r^2= 1.6D+00 + MO Center= 1.1D-17, -9.5D-17, -1.4D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.911169 1 Kr s 24 -1.933364 1 Kr dxx 27 -1.933364 1 Kr dyy 29 -1.933364 1 Kr dzz 3 -1.097839 1 Kr s 4 -0.588445 1 Kr s 2 -0.200310 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 11 11 11 9.99E-4 1.00E-3 1.00E-3 5.38E-4 5.44E-4 5.47E-4 4.97E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.20E-2 6.40E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 11 11 11 0.72 0.72 0.73 0.73 0.73 0.73 6.67E-2 0.0 0.0 0.0 +dft:xcrho 99 110 121 0.21 0.22 0.22 0.21 0.22 0.22 1.85E-3 0.0 0.0 0.0 +dft:tabcd 99 110 121 0.13 0.14 0.14 0.13 0.14 0.14 1.17E-3 0.0 0.0 0.0 +dft:ebf 99 110 121 7.50E-2 7.60E-2 7.70E-2 7.55E-2 7.82E-2 7.98E-2 6.60E-4 0.0 0.0 0.0 +dft:excf 99 110 121 1.70E-2 2.32E-2 3.20E-2 2.16E-2 2.29E-2 2.41E-2 1.99E-4 0.0 0.0 0.0 +dft:diag 12 12 12 3.00E-3 3.75E-3 4.00E-3 1.67E-3 1.67E-3 1.67E-3 1.40E-4 0.0 0.0 0.0 +dft:vcoul 11 11 11 0.0 0.0 0.0 8.46E-5 8.90E-5 9.44E-5 8.58E-6 0.0 0.0 0.0 +dft:bld12 11 11 11 2.00E-3 2.75E-3 3.00E-3 1.40E-3 1.40E-3 1.41E-3 1.28E-4 0.0 0.0 0.0 +dft:diis 11 11 11 3.00E-3 4.50E-3 5.00E-3 4.67E-3 4.67E-3 4.68E-3 4.25E-4 0.0 0.0 0.0 +dft:fockb 11 11 11 0.72 0.73 0.73 0.74 0.74 0.74 6.68E-2 0.0 0.0 0.0 +dft:dgemm 89 89 89 2.00E-3 2.75E-3 4.00E-3 3.45E-3 3.54E-3 3.57E-3 4.01E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 2.75E-3 4.00E-3 3.80E-3 3.82E-3 3.82E-3 3.82E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.80 0.81 0.82 0.83 0.83 0.83 0.83 0.0 0.0 0.0 +dft:total 1 1 1 0.81 0.82 0.83 0.84 0.84 0.84 0.84 0.0 0.0 0.0 + + The average no. of pstat calls per process was 6.11D+02 + with a timing overhead of 2.44D-04s - Task times cpu: 9.7s wall: 9.7s - - + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.522300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F T T F 0.000000 1.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -9322,12 +12823,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -9339,7 +12840,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9354,7 +12855,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -9363,18 +12864,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.52230000 Hartree-Fock Exchange - 1.00000000 M08-HX Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -9383,215 +12878,330 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 13.3 + Time prior to 1st pass: 13.3 - Time after variat. SCF: 123.2 - Time prior to 1st pass: 123.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2752.2268592191 -2.75D+03 1.34D-02 3.13D+00 124.1 - d= 0,ls=0.0,diis 2 -2752.2367515301 -9.89D-03 1.65D-03 1.26D-03 125.1 - d= 0,ls=0.0,diis 3 -2752.2368225101 -7.10D-05 6.56D-04 2.06D-04 126.0 - d= 0,ls=0.0,diis 4 -2752.2368467824 -2.43D-05 7.59D-05 2.88D-06 126.9 - d= 0,ls=0.0,diis 5 -2752.2368471558 -3.73D-07 3.17D-06 2.15D-09 127.9 + d= 0,ls=0.0,diis 1 -2752.2268593244 -2.75D+03 1.34D-02 3.13D+00 13.4 + d= 0,ls=0.0,diis 2 -2752.2367516453 -9.89D-03 1.65D-03 1.26D-03 13.4 + d= 0,ls=0.0,diis 3 -2752.2368225111 -7.09D-05 6.56D-04 2.06D-04 13.5 + d= 0,ls=0.0,diis 4 -2752.2368467818 -2.43D-05 7.59D-05 2.88D-06 13.6 + d= 0,ls=0.0,diis 5 -2752.2368471552 -3.73D-07 3.17D-06 2.15D-09 13.7 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2752.236847155753 - One electron energy = -3826.790139483742 - Coulomb energy = 1168.877144436542 - Exchange-Corr. energy = -94.323852108554 + Total DFT energy = -2752.236847155171 + One electron energy = -3826.790139938185 + Coulomb energy = 1168.877144909655 + Exchange-Corr. energy = -94.323852126641 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999985645 - Total iterative time = 4.7s - + Total iterative time = 0.4s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.662430D+00 - MO Center= 9.3D-17, -1.9D-16, -5.4D-17, r^2= 9.8D-02 + MO Center= -5.5D-17, -1.1D-16, -3.4D-16, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.740821 1 Kr pz 9 -0.570042 1 Kr px - 10 -0.559607 1 Kr py 8 -0.306027 1 Kr pz - 6 0.235480 1 Kr px 7 0.231169 1 Kr py - + 9 1.049700 1 Kr px 6 -0.433623 1 Kr px + 10 -0.291332 1 Kr py + Vector 9 Occ=2.000000D+00 E=-7.662430D+00 - MO Center= 2.3D-16, -3.0D-17, 9.8D-17, r^2= 9.8D-02 + MO Center= -9.7D-18, 3.6D-16, 1.8D-16, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.796035 1 Kr pz 10 0.581997 1 Kr py - 9 0.463177 1 Kr px 8 -0.328835 1 Kr pz - 7 -0.240418 1 Kr py 6 -0.191335 1 Kr px - + 11 0.960438 1 Kr pz 10 -0.492268 1 Kr py + 8 -0.396749 1 Kr pz 7 0.203352 1 Kr py + Vector 10 Occ=2.000000D+00 E=-3.466192D+00 - MO Center= -1.1D-16, -9.8D-17, -5.0D-17, r^2= 1.1D-01 + MO Center= 6.2D-17, -2.3D-16, 1.0D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.420074 1 Kr dxz 22 0.961305 1 Kr dyz - 19 0.155411 1 Kr dxy - + 23 0.913010 1 Kr dzz 21 -0.661599 1 Kr dyy + 20 -0.512490 1 Kr dxz 18 -0.251411 1 Kr dxx + 22 0.181616 1 Kr dyz + Vector 11 Occ=2.000000D+00 E=-3.466192D+00 - MO Center= 9.0D-17, -9.5D-17, -1.0D-16, r^2= 1.1D-01 + MO Center= -6.7D-17, 8.5D-18, 1.0D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.394147 1 Kr dyz 20 -0.891900 1 Kr dxz - 19 -0.475531 1 Kr dxy - + 20 1.570706 1 Kr dxz 22 -0.377460 1 Kr dyz + 23 0.314541 1 Kr dzz 19 -0.238662 1 Kr dxy + 21 -0.179830 1 Kr dyy + Vector 12 Occ=2.000000D+00 E=-3.466192D+00 - MO Center= 1.5D-16, -4.3D-17, 3.6D-17, r^2= 1.1D-01 + MO Center= 3.3D-17, 1.8D-16, 3.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.647631 1 Kr dxy 20 -0.391355 1 Kr dxz - 22 0.311542 1 Kr dyz - + 18 0.950662 1 Kr dxx 21 -0.718843 1 Kr dyy + 23 -0.231819 1 Kr dzz + Vector 13 Occ=2.000000D+00 E=-3.466192D+00 - MO Center= -1.1D-16, 5.9D-18, -5.1D-17, r^2= 1.1D-01 + MO Center= -8.7D-18, -8.7D-18, 2.2D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.993422 1 Kr dzz 18 -0.529317 1 Kr dxx - 21 -0.464106 1 Kr dyy - + 22 1.670058 1 Kr dyz 20 0.413579 1 Kr dxz + Vector 14 Occ=2.000000D+00 E=-3.466192D+00 - MO Center= -2.4D-16, 9.4D-17, -7.3D-19, r^2= 1.1D-01 + MO Center= 4.8D-17, 6.4D-17, 1.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.879089 1 Kr dyy 18 0.841519 1 Kr dxx - + 19 1.703273 1 Kr dxy 20 0.231125 1 Kr dxz + Vector 15 Occ=2.000000D+00 E=-9.607747D-01 - MO Center= -2.4D-15, 1.1D-15, 5.1D-16, r^2= 8.3D-01 + MO Center= -1.1D-15, 5.4D-16, -4.0D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.660587 1 Kr s 5 -0.519242 1 Kr s 3 0.512465 1 Kr s 2 0.175269 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-4.137041D-01 - MO Center= -2.5D-15, 5.4D-16, -2.4D-16, r^2= 1.3D+00 + MO Center= 8.9D-16, 9.5D-16, -6.9D-18, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.863756 1 Kr pz 11 0.406376 1 Kr pz - 17 0.282473 1 Kr pz - + 12 0.764740 1 Kr px 9 0.359792 1 Kr px + 13 0.337050 1 Kr py 15 0.250092 1 Kr px + 14 0.240326 1 Kr pz 10 0.158574 1 Kr py + Vector 17 Occ=2.000000D+00 E=-4.137041D-01 - MO Center= -6.1D-16, -1.1D-15, 3.1D-16, r^2= 1.3D+00 + MO Center= 6.0D-16, -7.5D-16, 1.5D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.856671 1 Kr py 10 0.403043 1 Kr py - 16 0.280156 1 Kr py - + 13 0.723574 1 Kr py 12 -0.402446 1 Kr px + 10 0.340424 1 Kr py 14 0.265829 1 Kr pz + 16 0.236630 1 Kr py 9 -0.189341 1 Kr px + Vector 18 Occ=2.000000D+00 E=-4.137041D-01 - MO Center= 1.1D-15, 8.5D-16, 3.2D-16, r^2= 1.3D+00 + MO Center= -5.0D-16, 9.1D-17, 2.3D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.861659 1 Kr px 9 0.405389 1 Kr px - 15 0.281787 1 Kr px - + 14 0.792317 1 Kr pz 11 0.372766 1 Kr pz + 13 -0.344999 1 Kr py 17 0.259111 1 Kr pz + 10 -0.162314 1 Kr py + Vector 19 Occ=0.000000D+00 E= 3.458497D-01 - MO Center= -3.6D-16, -5.8D-16, 6.0D-15, r^2= 3.6D+00 + MO Center= 2.2D-15, 2.3D-14, 7.2D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.254005 1 Kr pz 14 -1.103933 1 Kr pz - 11 -0.365824 1 Kr pz 16 -0.182971 1 Kr py - 13 0.161074 1 Kr py - + 16 1.193106 1 Kr py 13 -1.050322 1 Kr py + 17 0.388898 1 Kr pz 10 -0.348059 1 Kr py + 14 -0.342357 1 Kr pz 15 0.183778 1 Kr px + 12 -0.161784 1 Kr px + Vector 20 Occ=0.000000D+00 E= 3.458497D-01 - MO Center= 9.5D-16, 2.2D-14, 3.2D-15, r^2= 3.6D+00 + MO Center= -1.5D-14, 1.9D-14, -5.2D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.254046 1 Kr py 13 -1.103969 1 Kr py - 10 -0.365836 1 Kr py 17 0.184666 1 Kr pz - 14 -0.162566 1 Kr pz - + 17 1.147912 1 Kr pz 14 -1.010536 1 Kr pz + 16 -0.425249 1 Kr py 13 0.374358 1 Kr py + 11 -0.334874 1 Kr pz 15 0.331633 1 Kr px + 12 -0.291945 1 Kr px + Vector 21 Occ=0.000000D+00 E= 3.458497D-01 - MO Center= -1.6D-13, 6.1D-15, -5.4D-15, r^2= 3.6D+00 + MO Center= -6.9D-14, 3.4D-15, 2.1D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.266578 1 Kr px 12 -1.115001 1 Kr px - 9 -0.369492 1 Kr px - + 15 1.210274 1 Kr px 12 -1.065436 1 Kr px + 17 -0.373598 1 Kr pz 9 -0.353067 1 Kr px + 14 0.328888 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 3.527921D-01 - MO Center= 1.6D-13, -2.8D-14, -4.0D-15, r^2= 2.7D+00 + MO Center= 8.0D-14, -4.6D-14, 2.3D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.518103 1 Kr s 4 1.908762 1 Kr s 24 -0.696121 1 Kr dxx 27 -0.696121 1 Kr dyy 29 -0.696121 1 Kr dzz 3 -0.290637 1 Kr s 2 0.195781 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.131238D-01 - MO Center= 7.4D-17, -2.8D-16, -2.6D-17, r^2= 1.2D+00 + MO Center= 4.3D-17, 2.2D-16, 8.2D-20, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.750314 1 Kr dxy 19 -0.387951 1 Kr dxy - 26 0.173847 1 Kr dxz - + 28 1.321590 1 Kr dyz 26 1.090719 1 Kr dxz + 22 -0.292926 1 Kr dyz 20 -0.241754 1 Kr dxz + 29 -0.221663 1 Kr dzz 27 0.179645 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 6.131238D-01 - MO Center= -1.3D-16, -5.3D-16, 5.7D-18, r^2= 1.2D+00 + MO Center= 9.4D-17, -2.4D-16, 1.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.721529 1 Kr dyz 22 -0.381571 1 Kr dyz - 26 0.350112 1 Kr dxz - + 27 0.933912 1 Kr dyy 29 -0.744506 1 Kr dzz + 28 -0.375992 1 Kr dyz 21 -0.206998 1 Kr dyy + 24 -0.189407 1 Kr dxx 25 0.188984 1 Kr dxy + 23 0.165017 1 Kr dzz + Vector 25 Occ=0.000000D+00 E= 6.131238D-01 - MO Center= 2.8D-15, -5.1D-16, -6.7D-16, r^2= 1.2D+00 + MO Center= -1.0D-16, 9.7D-17, -1.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.683323 1 Kr dxz 20 -0.373103 1 Kr dxz - 28 -0.319748 1 Kr dyz 27 0.206333 1 Kr dyy - 25 -0.191529 1 Kr dxy 29 -0.166314 1 Kr dzz - + 24 0.984421 1 Kr dxx 29 -0.659064 1 Kr dzz + 27 -0.325358 1 Kr dyy 25 -0.237890 1 Kr dxy + 18 -0.218193 1 Kr dxx 26 -0.194615 1 Kr dxz + Vector 26 Occ=0.000000D+00 E= 6.131238D-01 - MO Center= 3.5D-16, -5.0D-17, 2.2D-16, r^2= 1.2D+00 + MO Center= 2.0D-16, -7.4D-17, -3.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.008209 1 Kr dxx 29 -0.584009 1 Kr dzz - 27 -0.424200 1 Kr dyy 18 -0.223466 1 Kr dxx - 28 -0.163297 1 Kr dyz - + 26 1.296908 1 Kr dxz 28 -1.090509 1 Kr dyz + 25 -0.483676 1 Kr dxy 20 -0.287455 1 Kr dxz + 22 0.241707 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 6.131238D-01 - MO Center= 1.1D-16, -3.0D-16, 4.0D-16, r^2= 1.2D+00 + MO Center= 6.4D-16, -1.3D-16, -6.8D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.898834 1 Kr dyy 29 -0.818056 1 Kr dzz - 26 -0.359763 1 Kr dxz 21 -0.199223 1 Kr dyy - 23 0.181319 1 Kr dzz - + 25 1.666242 1 Kr dxy 26 0.438500 1 Kr dxz + 19 -0.369317 1 Kr dxy 28 -0.189486 1 Kr dyz + 24 0.175300 1 Kr dxx 27 -0.157345 1 Kr dyy + Vector 28 Occ=0.000000D+00 E= 1.905128D+00 - MO Center= 8.1D-17, 1.9D-17, 3.3D-17, r^2= 1.7D+00 + MO Center= -1.3D-17, -3.2D-17, 1.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.050368 1 Kr s 24 -1.977685 1 Kr dxx 27 -1.977685 1 Kr dyy 29 -1.977685 1 Kr dzz 3 -0.935565 1 Kr s 4 -0.502205 1 Kr s 2 -0.162780 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.43E-4 2.44E-4 2.45E-4 4.90E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.25E-2 6.40E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.35 0.35 0.36 0.36 0.36 0.36 7.20E-2 0.0 0.0 0.0 +dft:xcrho 45 50 55 9.70E-2 9.82E-2 9.90E-2 9.65E-2 1.00E-1 0.11 1.97E-3 0.0 0.0 0.0 +dft:tabcd 45 50 55 5.90E-2 6.07E-2 6.20E-2 5.89E-2 6.16E-2 6.43E-2 1.17E-3 0.0 0.0 0.0 +dft:ebf 45 50 55 3.10E-2 3.47E-2 3.80E-2 3.42E-2 3.55E-2 3.62E-2 6.59E-4 0.0 0.0 0.0 +dft:excf 45 50 55 7.00E-3 9.00E-3 1.20E-2 8.77E-3 9.33E-3 9.90E-3 1.80E-4 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 8.12E-4 8.14E-4 8.17E-4 1.36E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.89E-5 4.17E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 6.27E-4 6.28E-4 6.32E-4 1.26E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.13E-3 2.13E-3 2.13E-3 4.26E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.35 0.35 0.36 0.36 0.36 0.36 7.21E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 0.0 0.0 1.58E-3 1.63E-3 1.65E-3 4.02E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 3.81E-3 3.83E-3 3.83E-3 3.83E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.42 0.43 0.43 0.43 0.43 0.43 0.43 0.0 0.0 0.0 +dft:total 1 1 1 0.43 0.44 0.44 0.45 0.45 0.45 0.45 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.81D+02 + with a timing overhead of 8.43D-05s - Task times cpu: 5.3s wall: 5.3s - - + Task times cpu: 0.4s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.567900 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F T T F 0.000000 1.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -9609,12 +13219,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.568 + M08-SO gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -9626,7 +13236,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9641,7 +13251,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -9650,18 +13260,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.56790000 Hartree-Fock Exchange - 1.00000000 M08-SO Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -9670,225 +13274,329 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 13.7 + Time prior to 1st pass: 13.7 - Time after variat. SCF: 128.5 - Time prior to 1st pass: 128.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2751.9680111582 -2.75D+03 1.66D-02 2.37D+00 129.5 - d= 0,ls=0.0,diis 2 -2751.9820092064 -1.40D-02 2.40D-03 2.66D-03 130.4 - d= 0,ls=0.0,diis 3 -2751.9821817977 -1.73D-04 1.04D-03 3.87D-04 131.3 - d= 0,ls=0.0,diis 4 -2751.9822302196 -4.84D-05 1.96D-04 2.06D-05 132.3 - d= 0,ls=0.0,diis 5 -2751.9822327964 -2.58D-06 8.48D-06 1.91D-08 133.2 - d= 0,ls=0.0,diis 6 -2751.9822328001 -3.72D-09 8.96D-07 1.73D-10 134.1 + d= 0,ls=0.0,diis 1 -2751.9680109965 -2.75D+03 1.66D-02 2.37D+00 13.8 + d= 0,ls=0.0,diis 2 -2751.9820090174 -1.40D-02 2.40D-03 2.66D-03 13.9 + d= 0,ls=0.0,diis 3 -2751.9821817933 -1.73D-04 1.04D-03 3.87D-04 14.0 + d= 0,ls=0.0,diis 4 -2751.9822302188 -4.84D-05 1.96D-04 2.06D-05 14.0 + d= 0,ls=0.0,diis 5 -2751.9822327957 -2.58D-06 8.47D-06 1.91D-08 14.1 + d= 0,ls=0.0,diis 6 -2751.9822327994 -3.73D-09 8.96D-07 1.73D-10 14.2 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2751.982232800094 - One electron energy = -3826.614534738263 - Coulomb energy = 1168.696759371121 - Exchange-Corr. energy = -94.064457432953 + Total DFT energy = -2751.982232799439 + One electron energy = -3826.614534757199 + Coulomb energy = 1168.696759391657 + Exchange-Corr. energy = -94.064457433896 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999984809 - Total iterative time = 5.6s - + Total iterative time = 0.4s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.624154D+00 - MO Center= -1.1D-16, 3.5D-16, -1.9D-16, r^2= 9.8D-02 + MO Center= 1.1D-16, -9.8D-17, 1.0D-16, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 -0.650490 1 Kr py 11 0.633892 1 Kr pz - 9 0.599953 1 Kr px 7 0.268730 1 Kr py - 8 -0.261873 1 Kr pz 6 -0.247853 1 Kr px - + 11 1.083618 1 Kr pz 8 -0.447664 1 Kr pz + Vector 9 Occ=2.000000D+00 E=-7.624154D+00 - MO Center= 3.3D-16, 5.0D-17, 2.1D-16, r^2= 9.8D-02 + MO Center= 6.3D-17, 1.4D-16, 2.3D-16, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.862531 1 Kr py 9 0.562749 1 Kr px - 7 -0.356329 1 Kr py 11 0.352497 1 Kr pz - 6 -0.232483 1 Kr px - + 10 1.082893 1 Kr py 7 -0.447365 1 Kr py + Vector 10 Occ=2.000000D+00 E=-3.467069D+00 - MO Center= 8.0D-19, -5.0D-17, -6.8D-17, r^2= 1.1D-01 + MO Center= -8.5D-17, 2.4D-17, -2.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.708415 1 Kr dyz 20 -0.181880 1 Kr dxz - + 18 0.950558 1 Kr dxx 21 -0.675437 1 Kr dyy + 22 0.275665 1 Kr dyz 23 -0.275122 1 Kr dzz + Vector 11 Occ=2.000000D+00 E=-3.467069D+00 - MO Center= -9.2D-17, -2.6D-17, 5.2D-17, r^2= 1.1D-01 + MO Center= -2.1D-17, 4.4D-17, -3.5D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.702364 1 Kr dxz 22 0.193195 1 Kr dyz - 19 -0.174111 1 Kr dxy - + 22 1.620379 1 Kr dyz 20 -0.316121 1 Kr dxz + 19 0.300661 1 Kr dxy 18 -0.197447 1 Kr dxx + 23 0.189276 1 Kr dzz + Vector 12 Occ=2.000000D+00 E=-3.467069D+00 - MO Center= -4.6D-17, -1.2D-16, -9.3D-18, r^2= 1.1D-01 + MO Center= 2.1D-17, 4.6D-17, 4.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.709234 1 Kr dxy 20 0.185947 1 Kr dxz - + 23 0.934561 1 Kr dzz 21 -0.723733 1 Kr dyy + 22 -0.236616 1 Kr dyz 18 -0.210828 1 Kr dxx + 19 -0.161229 1 Kr dxy + Vector 13 Occ=2.000000D+00 E=-3.467069D+00 - MO Center= -1.1D-16, 2.0D-17, -1.2D-16, r^2= 1.1D-01 + MO Center= 2.3D-17, -9.9D-18, -5.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.964900 1 Kr dzz 18 -0.690175 1 Kr dxx - 21 -0.274724 1 Kr dyy - + 20 1.656137 1 Kr dxz 19 0.375572 1 Kr dxy + 22 0.255595 1 Kr dyz + Vector 14 Occ=2.000000D+00 E=-3.467069D+00 - MO Center= -1.5D-16, 5.4D-17, -1.7D-17, r^2= 1.1D-01 + MO Center= -1.1D-16, 1.3D-16, 3.0D-20, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.955530 1 Kr dyy 18 -0.715676 1 Kr dxx - 23 -0.239854 1 Kr dzz - + 19 1.645680 1 Kr dxy 22 -0.377858 1 Kr dyz + 20 -0.322121 1 Kr dxz + Vector 15 Occ=2.000000D+00 E=-9.520806D-01 - MO Center= 1.3D-16, -3.7D-16, -5.5D-17, r^2= 8.2D-01 + MO Center= 7.8D-16, -8.8D-16, 5.1D-16, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.678394 1 Kr s 5 -0.538624 1 Kr s 3 0.518900 1 Kr s 2 0.178813 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-4.047003D-01 - MO Center= -4.3D-16, 3.9D-17, -4.4D-17, r^2= 1.3D+00 + MO Center= 6.7D-16, 6.6D-16, 3.1D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.636915 1 Kr px 13 -0.579276 1 Kr py - 9 0.301327 1 Kr px 10 -0.274058 1 Kr py - 15 0.216054 1 Kr px 16 -0.196502 1 Kr py - + 13 0.773713 1 Kr py 10 0.366047 1 Kr py + 14 0.357073 1 Kr pz 16 0.262458 1 Kr py + 11 0.168933 1 Kr pz + Vector 17 Occ=2.000000D+00 E=-4.047003D-01 - MO Center= 5.9D-16, 1.6D-17, 7.8D-16, r^2= 1.3D+00 + MO Center= -4.7D-16, -7.9D-16, -1.1D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.499614 1 Kr py 14 0.500476 1 Kr pz - 12 0.493575 1 Kr px 10 0.236369 1 Kr py - 11 0.236777 1 Kr pz 9 0.233512 1 Kr px - 16 0.169479 1 Kr py 17 0.169771 1 Kr pz - 15 0.167430 1 Kr px - + 12 0.800069 1 Kr px 9 0.378516 1 Kr px + 15 0.271399 1 Kr px 13 -0.237390 1 Kr py + 14 0.217351 1 Kr pz + Vector 18 Occ=2.000000D+00 E=-4.047003D-01 - MO Center= -4.1D-17, -1.7D-17, -5.0D-16, r^2= 1.3D+00 + MO Center= -6.9D-17, -5.1D-16, -5.7D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.700531 1 Kr pz 13 -0.398161 1 Kr py - 11 0.331424 1 Kr pz 12 -0.307295 1 Kr px - 17 0.237634 1 Kr pz 10 -0.188371 1 Kr py - + 14 0.754297 1 Kr pz 11 0.356861 1 Kr pz + 13 -0.297860 1 Kr py 12 -0.293295 1 Kr px + 17 0.255872 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 3.286209D-01 - MO Center= -6.7D-14, -2.5D-14, 1.1D-14, r^2= 2.7D+00 + MO Center= 6.9D-14, -5.6D-14, 1.6D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.492405 1 Kr s 4 1.910358 1 Kr s 24 -0.681780 1 Kr dxx 27 -0.681780 1 Kr dyy 29 -0.681780 1 Kr dzz 3 -0.297041 1 Kr s 2 0.197364 1 Kr s - + Vector 20 Occ=0.000000D+00 E= 3.332126D-01 - MO Center= -1.9D-16, 1.2D-16, -3.8D-16, r^2= 3.5D+00 + MO Center= -7.8D-14, 1.7D-14, -7.9D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.251617 1 Kr pz 14 -1.108951 1 Kr pz - 11 -0.369575 1 Kr pz 15 0.185485 1 Kr px - 12 -0.164343 1 Kr px - + 15 1.239305 1 Kr px 12 -1.098043 1 Kr px + 9 -0.365939 1 Kr px 16 -0.260389 1 Kr py + 13 0.230709 1 Kr py + Vector 21 Occ=0.000000D+00 E= 3.332126D-01 - MO Center= -2.3D-15, 1.1D-14, 8.6D-17, r^2= 3.5D+00 + MO Center= 8.5D-15, 4.1D-14, -1.2D-14, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.239301 1 Kr py 13 -1.098040 1 Kr py - 10 -0.365938 1 Kr py 15 -0.260266 1 Kr px - 12 0.230599 1 Kr px - + 16 1.194834 1 Kr py 13 -1.058641 1 Kr py + 10 -0.352808 1 Kr py 17 -0.334040 1 Kr pz + 14 0.295964 1 Kr pz 15 0.254173 1 Kr px + 12 -0.225201 1 Kr px + Vector 22 Occ=0.000000D+00 E= 3.332126D-01 - MO Center= 6.9D-14, 1.4D-14, -1.1D-14, r^2= 3.5D+00 + MO Center= -3.4D-16, -1.2D-15, -4.3D-15, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.225427 1 Kr px 12 -1.085747 1 Kr px - 9 -0.361841 1 Kr px 16 0.255109 1 Kr py - 13 -0.226030 1 Kr py 17 -0.192516 1 Kr pz - 14 0.170572 1 Kr pz - + 17 1.221515 1 Kr pz 14 -1.082280 1 Kr pz + 11 -0.360686 1 Kr pz 16 0.329217 1 Kr py + 13 -0.291692 1 Kr py + Vector 23 Occ=0.000000D+00 E= 6.109594D-01 - MO Center= 2.4D-16, 1.3D-16, -1.6D-16, r^2= 1.2D+00 + MO Center= -3.8D-16, 6.8D-17, 3.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -1.188647 1 Kr dxz 25 1.099383 1 Kr dxy - 28 -0.462066 1 Kr dyz 24 -0.292588 1 Kr dxx - 20 0.263186 1 Kr dxz 19 -0.243421 1 Kr dxy - 29 0.224329 1 Kr dzz - + 26 1.665957 1 Kr dxz 20 -0.368870 1 Kr dxz + 27 0.290422 1 Kr dyy 28 -0.268251 1 Kr dyz + 24 -0.198081 1 Kr dxx + Vector 24 Occ=0.000000D+00 E= 6.109594D-01 - MO Center= -2.1D-16, 4.7D-17, 7.7D-17, r^2= 1.2D+00 + MO Center= -2.7D-16, 1.8D-16, 1.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.285557 1 Kr dxy 26 1.000007 1 Kr dxz - 24 0.321448 1 Kr dxx 29 -0.318893 1 Kr dzz - 19 -0.284643 1 Kr dxy 28 -0.231271 1 Kr dyz - 20 -0.221417 1 Kr dxz - + 24 0.964712 1 Kr dxx 27 -0.670787 1 Kr dyy + 26 0.414613 1 Kr dxz 29 -0.293925 1 Kr dzz + 18 -0.213603 1 Kr dxx + Vector 25 Occ=0.000000D+00 E= 6.109594D-01 - MO Center= -1.2D-16, 2.7D-17, -5.2D-16, r^2= 1.2D+00 + MO Center= -3.7D-17, 4.3D-16, -5.1D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.675080 1 Kr dyz 25 0.459819 1 Kr dxy - 22 -0.370890 1 Kr dyz 26 -0.284965 1 Kr dxz - + 29 0.952317 1 Kr dzz 27 -0.692674 1 Kr dyy + 28 -0.398658 1 Kr dyz 24 -0.259643 1 Kr dxx + 26 0.220164 1 Kr dxz 23 -0.210858 1 Kr dzz + 21 0.153369 1 Kr dyy + Vector 26 Occ=0.000000D+00 E= 6.109594D-01 - MO Center= -1.5D-16, -1.0D-17, -8.0D-17, r^2= 1.2D+00 + MO Center= 1.7D-16, 5.8D-16, 6.6D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.834867 1 Kr dxx 26 -0.788286 1 Kr dxz - 29 -0.702979 1 Kr dzz 28 -0.203645 1 Kr dyz - 25 -0.190238 1 Kr dxy 18 -0.184853 1 Kr dxx - 20 0.174539 1 Kr dxz 23 0.155651 1 Kr dzz - + 25 1.696752 1 Kr dxy 28 0.448183 1 Kr dyz + 19 -0.375688 1 Kr dxy 26 0.156500 1 Kr dxz + Vector 27 Occ=0.000000D+00 E= 6.109594D-01 - MO Center= 8.9D-17, -1.2D-16, -2.4D-16, r^2= 1.2D+00 + MO Center= 4.2D-17, 2.7D-16, 7.5D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.008031 1 Kr dyy 29 -0.624406 1 Kr dzz - 24 -0.383625 1 Kr dxx 21 -0.223194 1 Kr dyy - + 28 1.635302 1 Kr dyz 25 -0.481686 1 Kr dxy + 22 -0.362082 1 Kr dyz 26 0.309723 1 Kr dxz + 29 0.181761 1 Kr dzz 27 -0.151992 1 Kr dyy + Vector 28 Occ=0.000000D+00 E= 1.860990D+00 - MO Center= 1.5D-16, -1.4D-16, -7.3D-17, r^2= 1.8D+00 + MO Center= 9.5D-17, -7.2D-17, 3.6D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.065548 1 Kr s 24 -1.979885 1 Kr dxx 27 -1.979885 1 Kr dyy 29 -1.979885 1 Kr dzz 3 -0.951453 1 Kr s 4 -0.477990 1 Kr s 2 -0.157667 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.99E-4 3.02E-4 3.04E-4 5.07E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.25E-2 6.40E-2 6.39E-2 6.39E-2 6.39E-2 6.39E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.42 0.42 0.42 0.43 0.43 0.43 7.11E-2 0.0 0.0 0.0 +dft:xcrho 54 60 66 0.12 0.12 0.12 0.12 0.12 0.12 1.88E-3 0.0 0.0 0.0 +dft:tabcd 54 60 66 7.20E-2 7.37E-2 7.50E-2 7.26E-2 7.46E-2 7.70E-2 1.17E-3 0.0 0.0 0.0 +dft:ebf 54 60 66 4.10E-2 4.32E-2 4.60E-2 4.12E-2 4.27E-2 4.57E-2 6.92E-4 0.0 0.0 0.0 +dft:excf 54 60 66 9.00E-3 9.75E-3 1.10E-2 1.05E-2 1.12E-2 1.20E-2 1.82E-4 0.0 0.0 0.0 +dft:diag 7 7 7 0.0 0.0 0.0 9.53E-4 9.54E-4 9.55E-4 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.82E-5 5.10E-5 8.50E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 0.0 0.0 0.0 7.57E-4 7.59E-4 7.61E-4 1.27E-4 0.0 0.0 0.0 +dft:diis 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.55E-3 2.55E-3 2.55E-3 4.25E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.42 0.42 0.42 0.43 0.43 0.43 7.12E-2 0.0 0.0 0.0 +dft:dgemm 49 49 49 1.00E-3 1.75E-3 2.00E-3 1.90E-3 1.95E-3 1.97E-3 4.02E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 3.79E-3 3.80E-3 3.81E-3 3.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.49 0.49 0.50 0.50 0.50 0.50 0.50 0.0 0.0 0.0 +dft:total 1 1 1 0.50 0.51 0.51 0.52 0.52 0.52 0.52 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.36D+02 + with a timing overhead of 1.68D-04s - Task times cpu: 6.3s wall: 6.3s - - + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F T T F 0.000000 1.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -9906,12 +13614,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M11-L gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -9923,7 +13630,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9938,7 +13645,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -9947,17 +13654,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M11-L Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -9966,223 +13668,324 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 14.3 + Time prior to 1st pass: 14.3 - Time after variat. SCF: 134.8 - Time prior to 1st pass: 134.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2752.5551944046 -2.75D+03 3.13D-02 1.66D+01 135.6 - d= 0,ls=0.0,diis 2 -2752.5883452056 -3.32D-02 4.58D-03 2.12D-03 136.5 - d= 0,ls=0.0,diis 3 -2752.5883644510 -1.92D-05 2.16D-03 2.01D-03 137.3 - d= 0,ls=0.0,diis 4 -2752.5886826436 -3.18D-04 4.02D-05 6.36D-07 138.2 - d= 0,ls=0.0,diis 5 -2752.5886826849 -4.13D-08 9.87D-06 3.38D-08 139.0 + d= 0,ls=0.0,diis 1 -2752.5551934066 -2.75D+03 3.13D-02 1.66D+01 14.3 + d= 0,ls=0.0,diis 2 -2752.5883439612 -3.32D-02 4.58D-03 2.12D-03 14.4 + d= 0,ls=0.0,diis 3 -2752.5883644480 -2.05D-05 2.16D-03 2.01D-03 14.5 + d= 0,ls=0.0,diis 4 -2752.5886826421 -3.18D-04 4.03D-05 6.37D-07 14.5 + d= 0,ls=0.0,diis 5 -2752.5886826835 -4.15D-08 9.90D-06 3.40D-08 14.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2752.588682684867 - One electron energy = -3827.384752903885 - Coulomb energy = 1169.620966119104 - Exchange-Corr. energy = -94.824895900086 + Total DFT energy = -2752.588682683539 + One electron energy = -3827.384746502847 + Coulomb energy = 1169.620959482095 + Exchange-Corr. energy = -94.824895662787 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 35.999999983599 - - Total iterative time = 4.2s + Numeric. integr. density = 35.999999983598 + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.513665D+00 - MO Center= 3.0D-16, 5.3D-17, 1.8D-16, r^2= 9.6D-02 + MO Center= 1.6D-16, -3.0D-17, -6.8D-17, r^2= 9.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.063064 1 Kr px 6 -0.436661 1 Kr px - 11 0.212168 1 Kr pz 10 -0.158969 1 Kr py - + 9 0.840247 1 Kr px 11 0.701347 1 Kr pz + 6 -0.345138 1 Kr px 8 -0.288084 1 Kr pz + Vector 9 Occ=2.000000D+00 E=-7.513665D+00 - MO Center= -8.5D-18, -2.6D-17, 9.4D-17, r^2= 9.6D-02 + MO Center= -1.1D-16, 6.7D-17, -5.6D-17, r^2= 9.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.081981 1 Kr py 7 -0.444432 1 Kr py - + 11 0.807712 1 Kr pz 9 -0.690095 1 Kr px + 8 -0.331774 1 Kr pz 6 0.283462 1 Kr px + 10 -0.267884 1 Kr py + Vector 10 Occ=2.000000D+00 E=-3.126506D+00 - MO Center= -7.6D-18, -1.3D-17, -3.6D-17, r^2= 1.1D-01 + MO Center= 2.4D-17, -4.7D-17, 4.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.662322 1 Kr dyz 20 0.411980 1 Kr dxz - 19 0.168539 1 Kr dxy - + 18 0.975276 1 Kr dxx 21 -0.637937 1 Kr dyy + 23 -0.337339 1 Kr dzz + Vector 11 Occ=2.000000D+00 E=-3.126506D+00 - MO Center= 6.6D-17, 1.4D-17, -1.1D-16, r^2= 1.1D-01 + MO Center= -7.8D-18, 2.3D-17, -4.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.585301 1 Kr dxz 19 -0.579438 1 Kr dxy - 22 -0.334181 1 Kr dyz - + 23 0.930835 1 Kr dzz 21 -0.751138 1 Kr dyy + 20 -0.180914 1 Kr dxz 18 -0.179697 1 Kr dxx + Vector 12 Occ=2.000000D+00 E=-3.126506D+00 - MO Center= 9.8D-17, -1.5D-16, -5.9D-17, r^2= 1.1D-01 + MO Center= 1.2D-17, 6.9D-17, 7.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.611640 1 Kr dxy 20 0.526754 1 Kr dxz - 22 -0.293948 1 Kr dyz - + 22 1.703272 1 Kr dyz 19 0.239353 1 Kr dxy + Vector 13 Occ=2.000000D+00 E=-3.126506D+00 - MO Center= -3.7D-17, 8.8D-18, 5.6D-17, r^2= 1.1D-01 + MO Center= -6.8D-17, -3.4D-18, 8.9D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.993335 1 Kr dxx 23 -0.507589 1 Kr dzz - 21 -0.485746 1 Kr dyy - + 20 1.645648 1 Kr dxz 19 -0.455884 1 Kr dxy + Vector 14 Occ=2.000000D+00 E=-3.126506D+00 - MO Center= -1.1D-18, 1.0D-16, 6.0D-17, r^2= 1.1D-01 + MO Center= -5.8D-17, 3.5D-17, 2.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.866717 1 Kr dyy 23 -0.853930 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-8.280668D-01 - MO Center= -2.0D-16, -4.1D-16, -1.4D-16, r^2= 8.0D-01 + 19 1.641173 1 Kr dxy 20 0.452408 1 Kr dxz + 22 -0.237686 1 Kr dyz + + Vector 15 Occ=2.000000D+00 E=-8.280667D-01 + MO Center= -5.0D-16, -3.5D-16, -7.3D-17, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.717130 1 Kr s 5 -0.480664 1 Kr s 3 0.469277 1 Kr s 2 0.166523 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-3.168384D-01 - MO Center= -4.4D-16, -4.6D-16, 6.6D-17, r^2= 1.3D+00 + MO Center= 2.6D-16, -4.4D-17, -4.5D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.623625 1 Kr py 14 -0.414442 1 Kr pz - 12 0.407085 1 Kr px 10 0.287894 1 Kr py - 16 0.222337 1 Kr py 11 -0.191326 1 Kr pz - 9 0.187929 1 Kr px - + 14 0.788675 1 Kr pz 11 0.364089 1 Kr pz + 13 0.298662 1 Kr py 17 0.281181 1 Kr pz + Vector 17 Occ=2.000000D+00 E=-3.168384D-01 - MO Center= 6.4D-16, 3.3D-16, 7.6D-16, r^2= 1.3D+00 + MO Center= 2.9D-16, 2.9D-16, -3.2D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.730577 1 Kr pz 12 0.360721 1 Kr px - 11 0.337269 1 Kr pz 17 0.260468 1 Kr pz - 13 0.250051 1 Kr py 9 0.166526 1 Kr px - + 13 0.775241 1 Kr py 10 0.357888 1 Kr py + 16 0.276392 1 Kr py 14 -0.255229 1 Kr pz + 12 0.245454 1 Kr px + Vector 18 Occ=2.000000D+00 E=-3.168384D-01 - MO Center= -9.4D-16, -1.9D-16, 4.6D-18, r^2= 1.3D+00 + MO Center= 6.4D-16, -6.3D-16, 5.8D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.656164 1 Kr px 13 -0.524361 1 Kr py - 9 0.302916 1 Kr px 10 -0.242070 1 Kr py - 15 0.233938 1 Kr px 16 -0.186947 1 Kr py - + 12 0.806821 1 Kr px 9 0.372466 1 Kr px + 15 0.287650 1 Kr px 14 0.198086 1 Kr pz + 13 -0.190238 1 Kr py + Vector 19 Occ=0.000000D+00 E= 2.483702D-01 - MO Center= 4.7D-13, -4.9D-13, -1.1D-12, r^2= 2.8D+00 + MO Center= -9.6D-13, 3.9D-13, 3.7D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.540203 1 Kr s 4 1.890796 1 Kr s 24 -0.701497 1 Kr dxx 27 -0.701497 1 Kr dyy 29 -0.701497 1 Kr dzz 3 -0.319928 1 Kr s 2 0.183981 1 Kr s - + Vector 20 Occ=0.000000D+00 E= 2.490520D-01 - MO Center= 3.5D-13, 5.3D-13, 4.9D-13, r^2= 3.5D+00 + MO Center= -8.6D-15, -6.3D-14, -1.3D-13, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.833327 1 Kr py 17 0.771495 1 Kr pz - 13 -0.744925 1 Kr py 14 -0.689653 1 Kr pz - 15 0.554414 1 Kr px 12 -0.495600 1 Kr px - 10 -0.243259 1 Kr py 11 -0.225210 1 Kr pz - 9 -0.161841 1 Kr px - + 17 1.135855 1 Kr pz 14 -1.015360 1 Kr pz + 16 0.548805 1 Kr py 13 -0.490586 1 Kr py + 11 -0.331571 1 Kr pz 10 -0.160203 1 Kr py + Vector 21 Occ=0.000000D+00 E= 2.490520D-01 - MO Center= 3.6D-14, -2.7D-13, 2.7D-13, r^2= 3.5D+00 + MO Center= 9.5D-13, 1.8D-14, -7.2D-14, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.896259 1 Kr py 17 -0.883017 1 Kr pz - 13 -0.801181 1 Kr py 14 0.789344 1 Kr pz - 10 -0.261630 1 Kr py 11 0.257764 1 Kr pz - + 15 1.259917 1 Kr px 12 -1.126262 1 Kr px + 9 -0.367786 1 Kr px + Vector 22 Occ=0.000000D+00 E= 2.490520D-01 - MO Center= -8.6D-13, 2.4D-13, 3.6D-13, r^2= 3.5D+00 + MO Center= 1.9D-14, -3.4D-13, 1.7D-13, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.129435 1 Kr px 12 -1.009622 1 Kr px - 17 -0.471263 1 Kr pz 14 0.421271 1 Kr pz - 9 -0.329697 1 Kr px 16 -0.315119 1 Kr py - 13 0.281691 1 Kr py - - Vector 23 Occ=0.000000D+00 E= 5.058929D-01 - MO Center= 2.0D-16, 2.9D-17, 2.5D-16, r^2= 1.2D+00 + 16 1.138089 1 Kr py 13 -1.017358 1 Kr py + 17 -0.545716 1 Kr pz 14 0.487825 1 Kr pz + 10 -0.332223 1 Kr py 11 0.159302 1 Kr pz + + Vector 23 Occ=0.000000D+00 E= 5.058930D-01 + MO Center= 7.7D-17, 1.2D-16, -1.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.712701 1 Kr dxz 25 0.414549 1 Kr dxy - 20 -0.384350 1 Kr dxz - - Vector 24 Occ=0.000000D+00 E= 5.058929D-01 - MO Center= -5.1D-17, 8.4D-17, -2.0D-16, r^2= 1.2D+00 + 24 1.008817 1 Kr dxx 29 -0.511980 1 Kr dzz + 27 -0.496838 1 Kr dyy 26 -0.240113 1 Kr dxz + 18 -0.226390 1 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 5.058930D-01 + MO Center= 2.2D-17, -3.9D-17, 5.6D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.570118 1 Kr dyz 24 0.435589 1 Kr dxx - 22 -0.352352 1 Kr dyz 27 -0.333879 1 Kr dyy - 25 0.152265 1 Kr dxy - - Vector 25 Occ=0.000000D+00 E= 5.058929D-01 - MO Center= -2.2D-17, 1.2D-17, 2.4D-18, r^2= 1.2D+00 + 27 0.837332 1 Kr dyy 29 -0.770295 1 Kr dzz + 26 -0.669295 1 Kr dxz 28 0.256220 1 Kr dyz + 21 -0.187907 1 Kr dyy 23 0.172863 1 Kr dzz + 20 0.150198 1 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 5.058930D-01 + MO Center= 8.5D-17, -2.0D-16, -5.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.837112 1 Kr dyy 24 -0.744936 1 Kr dxx - 28 0.740556 1 Kr dyz 25 0.192203 1 Kr dxy - 21 -0.187858 1 Kr dyy 18 0.167172 1 Kr dxx - 22 -0.166189 1 Kr dyz - - Vector 26 Occ=0.000000D+00 E= 5.058929D-01 - MO Center= -1.8D-16, 2.6D-16, -1.1D-16, r^2= 1.2D+00 + 28 1.653780 1 Kr dyz 22 -0.371127 1 Kr dyz + 26 -0.340849 1 Kr dxz 25 -0.270703 1 Kr dxy + 29 0.242880 1 Kr dzz 27 -0.181129 1 Kr dyy + + Vector 26 Occ=0.000000D+00 E= 5.058930D-01 + MO Center= -6.4D-16, -1.2D-16, 4.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.571402 1 Kr dxy 29 0.403112 1 Kr dzz - 26 -0.376562 1 Kr dxz 19 -0.352641 1 Kr dxy - 27 -0.243626 1 Kr dyy 24 -0.159486 1 Kr dxx - - Vector 27 Occ=0.000000D+00 E= 5.058929D-01 - MO Center= -8.1D-17, -1.8D-16, -2.1D-16, r^2= 1.2D+00 + 26 1.579201 1 Kr dxz 28 0.475469 1 Kr dyz + 20 -0.354391 1 Kr dxz 29 -0.351906 1 Kr dzz + 27 0.240249 1 Kr dyy + + Vector 27 Occ=0.000000D+00 E= 5.058930D-01 + MO Center= 2.0D-19, 4.4D-17, -1.1D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.925802 1 Kr dzz 25 -0.643729 1 Kr dxy - 24 -0.517926 1 Kr dxx 27 -0.407875 1 Kr dyy - 28 0.288704 1 Kr dyz 23 -0.207760 1 Kr dzz - 26 0.185727 1 Kr dxz - + 25 1.740675 1 Kr dxy 19 -0.390627 1 Kr dxy + 28 0.291486 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 1.738004D+00 - MO Center= 3.1D-18, 7.5D-17, 3.0D-16, r^2= 1.7D+00 + MO Center= 1.3D-16, -1.7D-16, 3.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.034915 1 Kr s 24 -1.974960 1 Kr dxx 27 -1.974960 1 Kr dyy 29 -1.974960 1 Kr dzz 3 -0.907142 1 Kr s 4 -0.497655 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.46E-4 2.48E-4 2.49E-4 4.98E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.20E-2 6.30E-2 6.39E-2 6.39E-2 6.39E-2 6.39E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.33 0.33 0.33 0.34 0.34 0.34 6.74E-2 0.0 0.0 0.0 +dft:xcrho 45 50 55 9.60E-2 9.70E-2 9.80E-2 9.66E-2 9.83E-2 0.10 1.86E-3 0.0 0.0 0.0 +dft:tabcd 45 50 55 6.00E-2 6.12E-2 6.30E-2 5.99E-2 6.17E-2 6.39E-2 1.16E-3 0.0 0.0 0.0 +dft:ebf 45 50 55 3.30E-2 3.60E-2 4.10E-2 3.40E-2 3.54E-2 3.82E-2 6.94E-4 0.0 0.0 0.0 +dft:excf 45 50 55 1.20E-2 1.40E-2 1.60E-2 1.22E-2 1.31E-2 1.38E-2 2.52E-4 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 7.50E-4 1.00E-3 8.25E-4 8.26E-4 8.27E-4 1.38E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.27E-5 5.39E-5 5.98E-5 1.20E-5 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 6.55E-4 6.55E-4 6.55E-4 1.31E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 2.15E-3 2.15E-3 2.15E-3 4.30E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.33 0.33 0.33 0.34 0.34 0.34 6.75E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.59E-3 1.64E-3 1.67E-3 4.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.00E-3 4.00E-3 3.69E-3 3.70E-3 3.71E-3 3.71E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.40 0.40 0.41 0.41 0.41 0.41 0.41 0.0 0.0 0.0 +dft:total 1 1 1 0.41 0.42 0.42 0.43 0.43 0.43 0.43 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.81D+02 + with a timing overhead of 1.40D-04s - Task times cpu: 4.9s wall: 4.9s - - + Task times cpu: 0.4s wall: 0.4s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F T T F 0.000000 1.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -10201,19 +14004,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M11 gradient correction 1.000 + Range-Separation Parameters --------------------------- Alpha : 0.43 Beta : 0.57 Gamma : 0.25 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -10225,7 +14028,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10240,7 +14043,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10249,25 +14052,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -10276,216 +14066,333 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 14.7 + Time prior to 1st pass: 14.7 - Time after variat. SCF: 139.2 - Time prior to 1st pass: 139.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12799390 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2750.9624869167 -2.75D+03 1.24D-02 1.16D+00 139.9 - d= 0,ls=0.0,diis 2 -2750.9701767055 -7.69D-03 2.53D-03 3.39D-03 140.5 - d= 0,ls=0.0,diis 3 -2750.9704074760 -2.31D-04 7.98D-04 3.41D-04 141.2 - d= 0,ls=0.0,diis 4 -2750.9704472230 -3.97D-05 7.08D-05 3.34D-06 141.9 - d= 0,ls=0.0,diis 5 -2750.9704475881 -3.65D-07 6.94D-06 6.36D-09 142.5 + d= 0,ls=0.0,diis 1 -2750.9624869166 -2.75D+03 1.24D-02 1.16D+00 14.8 + d= 0,ls=0.0,diis 2 -2750.9701767054 -7.69D-03 2.53D-03 3.39D-03 14.9 + d= 0,ls=0.0,diis 3 -2750.9704074759 -2.31D-04 7.98D-04 3.41D-04 15.0 + d= 0,ls=0.0,diis 4 -2750.9704472230 -3.97D-05 7.08D-05 3.34D-06 15.1 + d= 0,ls=0.0,diis 5 -2750.9704475881 -3.65D-07 6.94D-06 6.36D-09 15.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2750.970447588082 - One electron energy = -3826.123359257881 - Coulomb energy = 1168.189593258616 - Exchange-Corr. energy = -93.036681588816 + Total DFT energy = -2750.970447588071 + One electron energy = -3826.123359257458 + Coulomb energy = 1168.189593258188 + Exchange-Corr. energy = -93.036681588801 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999985036 - Total iterative time = 3.3s - + Total iterative time = 0.5s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.537246D+00 - MO Center= -3.5D-16, 9.8D-17, 1.9D-16, r^2= 9.8D-02 + MO Center= 2.1D-16, 1.0D-16, -2.5D-17, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.082487 1 Kr px 6 -0.446849 1 Kr px - + 10 1.050572 1 Kr py 7 -0.433675 1 Kr py + 11 -0.285775 1 Kr pz + Vector 9 Occ=2.000000D+00 E=-7.537246D+00 - MO Center= -1.0D-16, 1.8D-16, 1.1D-16, r^2= 9.8D-02 + MO Center= -4.3D-16, 2.4D-16, 9.1D-17, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -0.790282 1 Kr pz 10 0.749751 1 Kr py - 8 0.326227 1 Kr pz 7 -0.309496 1 Kr py - + 9 0.930365 1 Kr px 11 -0.537655 1 Kr pz + 6 -0.384054 1 Kr px 8 0.221943 1 Kr pz + 10 -0.179160 1 Kr py + Vector 10 Occ=2.000000D+00 E=-3.407788D+00 - MO Center= -6.6D-18, -7.3D-18, -2.3D-17, r^2= 1.1D-01 + MO Center= 1.5D-16, -4.7D-18, 1.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.619389 1 Kr dyz 19 0.573686 1 Kr dxy - + 18 0.907706 1 Kr dxx 23 -0.636541 1 Kr dzz + 20 -0.568950 1 Kr dxz 21 -0.271164 1 Kr dyy + 22 0.185559 1 Kr dyz + Vector 11 Occ=2.000000D+00 E=-3.407788D+00 - MO Center= 5.1D-17, 3.6D-17, -1.7D-17, r^2= 1.1D-01 + MO Center= 2.5D-18, 7.7D-17, 9.8D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.392244 1 Kr dxy 20 -0.847681 1 Kr dxz - 22 -0.550748 1 Kr dyz - + 21 0.818171 1 Kr dyy 23 -0.754952 1 Kr dzz + 20 0.600421 1 Kr dxz 22 -0.314012 1 Kr dyz + Vector 12 Occ=2.000000D+00 E=-3.407788D+00 - MO Center= 6.9D-17, -5.8D-17, -9.7D-17, r^2= 1.1D-01 + MO Center= -1.0D-16, -5.0D-17, 2.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.493917 1 Kr dxz 19 0.833041 1 Kr dxy - 22 -0.194339 1 Kr dyz - + 20 1.251750 1 Kr dxz 22 0.855954 1 Kr dyz + 19 -0.677861 1 Kr dxy 18 0.227831 1 Kr dxx + 21 -0.224703 1 Kr dyy + Vector 13 Occ=2.000000D+00 E=-3.407788D+00 - MO Center= 1.9D-17, -1.2D-16, -6.2D-17, r^2= 1.1D-01 + MO Center= -4.8D-17, 7.0D-17, -2.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.993114 1 Kr dyy 23 -0.516269 1 Kr dzz - 18 -0.476845 1 Kr dxx - + 22 1.423010 1 Kr dyz 20 -0.648930 1 Kr dxz + 21 0.390164 1 Kr dyy 18 -0.296414 1 Kr dxx + Vector 14 Occ=2.000000D+00 E=-3.407788D+00 - MO Center= 5.8D-17, 5.9D-18, -6.5D-17, r^2= 1.1D-01 + MO Center= -1.1D-16, -9.4D-17, -5.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.871691 1 Kr dxx 23 -0.849211 1 Kr dzz - + 19 1.570312 1 Kr dxy 20 0.540046 1 Kr dxz + 22 0.270545 1 Kr dyz 21 -0.205658 1 Kr dyy + Vector 15 Occ=2.000000D+00 E=-9.851973D-01 - MO Center= -1.8D-16, 2.2D-16, 1.0D-16, r^2= 8.4D-01 + MO Center= -3.7D-16, 4.1D-16, -1.9D-16, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650865 1 Kr s 5 -0.517599 1 Kr s 3 0.497226 1 Kr s 2 0.173673 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-4.484667D-01 - MO Center= -3.2D-16, -9.3D-16, -8.4D-17, r^2= 1.3D+00 + MO Center= 6.5D-16, 5.0D-16, -3.6D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.863121 1 Kr pz 11 0.406880 1 Kr pz - 17 0.289960 1 Kr pz - + 14 0.749245 1 Kr pz 13 -0.411903 1 Kr py + 11 0.353198 1 Kr pz 17 0.251704 1 Kr pz + 10 -0.194173 1 Kr py + Vector 17 Occ=2.000000D+00 E=-4.484667D-01 - MO Center= 2.5D-16, 2.0D-17, -5.5D-17, r^2= 1.3D+00 + MO Center= 5.1D-16, 1.5D-16, 2.4D-18, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.861914 1 Kr px 9 0.406311 1 Kr px - 15 0.289554 1 Kr px - + 13 0.609179 1 Kr py 12 0.454421 1 Kr px + 14 0.411632 1 Kr pz 10 0.287170 1 Kr py + 9 0.214216 1 Kr px 16 0.204650 1 Kr py + 11 0.194045 1 Kr pz 15 0.152660 1 Kr px + Vector 18 Occ=2.000000D+00 E=-4.484667D-01 - MO Center= -5.4D-16, 5.9D-17, -2.6D-16, r^2= 1.3D+00 + MO Center= 8.5D-16, -1.1D-15, -1.0D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.862921 1 Kr py 10 0.406786 1 Kr py - 16 0.289893 1 Kr py - + 12 0.724248 1 Kr px 13 -0.454175 1 Kr py + 9 0.341414 1 Kr px 15 0.243306 1 Kr px + 10 -0.214100 1 Kr py 16 -0.152577 1 Kr py + Vector 19 Occ=0.000000D+00 E= 3.929882D-01 - MO Center= 3.0D-16, -1.4D-14, -1.0D-13, r^2= 3.6D+00 + MO Center= -1.7D-14, -9.2D-15, 4.1D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.255111 1 Kr pz 14 -1.110140 1 Kr pz - 11 -0.368619 1 Kr pz 16 0.172516 1 Kr py - 13 -0.152589 1 Kr py - + 15 1.100291 1 Kr px 12 -0.973203 1 Kr px + 16 0.569309 1 Kr py 13 -0.503551 1 Kr py + 9 -0.323149 1 Kr px 17 -0.265197 1 Kr pz + 14 0.234565 1 Kr pz 10 -0.167203 1 Kr py + Vector 20 Occ=0.000000D+00 E= 3.929882D-01 - MO Center= -1.6D-13, -3.0D-14, 3.9D-15, r^2= 3.6D+00 + MO Center= -6.2D-14, 1.1D-13, -2.0D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.245171 1 Kr px 12 -1.101348 1 Kr px - 9 -0.365700 1 Kr px 16 0.232078 1 Kr py - 13 -0.205272 1 Kr py - + 16 1.091550 1 Kr py 13 -0.965471 1 Kr py + 15 -0.612240 1 Kr px 12 0.541524 1 Kr px + 10 -0.320582 1 Kr py 17 -0.196885 1 Kr pz + 9 0.179812 1 Kr px 14 0.174144 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 3.929882D-01 - MO Center= 9.7D-15, -5.1D-14, 6.6D-15, r^2= 3.6D+00 + MO Center= 4.8D-16, 3.7D-16, 2.3D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.233475 1 Kr py 13 -1.091003 1 Kr py - 10 -0.362265 1 Kr py 15 -0.233698 1 Kr px - 12 0.206705 1 Kr px 17 -0.170315 1 Kr pz - 14 0.150643 1 Kr pz - + 17 1.223106 1 Kr pz 14 -1.081832 1 Kr pz + 11 -0.359220 1 Kr pz 16 0.299147 1 Kr py + 13 -0.264594 1 Kr py + Vector 22 Occ=0.000000D+00 E= 3.952321D-01 - MO Center= 1.5D-13, 9.5D-14, 9.2D-14, r^2= 2.7D+00 + MO Center= 7.8D-14, -1.0D-13, 1.4D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.546046 1 Kr s 4 1.910803 1 Kr s 24 -0.710563 1 Kr dxx 27 -0.710563 1 Kr dyy 29 -0.710563 1 Kr dzz 3 -0.307640 1 Kr s 2 0.196358 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.496598D-01 - MO Center= 6.0D-17, 8.8D-17, -1.7D-16, r^2= 1.2D+00 + MO Center= -1.3D-16, 4.1D-17, -2.7D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.634683 1 Kr dxz 20 -0.364162 1 Kr dxz - 24 0.353251 1 Kr dxx 27 -0.237751 1 Kr dyy - 28 -0.210256 1 Kr dyz - + 26 1.515782 1 Kr dxz 28 -0.851426 1 Kr dyz + 20 -0.337675 1 Kr dxz 25 -0.304987 1 Kr dxy + 22 0.189674 1 Kr dyz + Vector 24 Occ=0.000000D+00 E= 6.496598D-01 - MO Center= -1.1D-16, 5.9D-16, -5.8D-17, r^2= 1.2D+00 + MO Center= -1.2D-16, -6.7D-17, -2.1D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.547855 1 Kr dyz 29 -0.428933 1 Kr dzz - 24 0.408325 1 Kr dxx 22 -0.344819 1 Kr dyz - + 24 0.986198 1 Kr dxx 27 -0.650001 1 Kr dyy + 29 -0.336198 1 Kr dzz 25 -0.306853 1 Kr dxy + 18 -0.219698 1 Kr dxx + Vector 25 Occ=0.000000D+00 E= 6.496598D-01 - MO Center= 2.1D-17, 1.8D-17, 2.3D-16, r^2= 1.2D+00 + MO Center= 2.7D-17, 4.1D-16, 3.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.280347 1 Kr dxy 29 0.543368 1 Kr dzz - 24 -0.533176 1 Kr dxx 28 0.484693 1 Kr dyz - 26 0.287223 1 Kr dxz 19 -0.285226 1 Kr dxy - + 29 0.961289 1 Kr dzz 27 -0.770349 1 Kr dyy + 23 -0.214149 1 Kr dzz 24 -0.190940 1 Kr dxx + 21 0.171613 1 Kr dyy + Vector 26 Occ=0.000000D+00 E= 6.496598D-01 - MO Center= 1.8D-16, 3.4D-16, 4.7D-17, r^2= 1.2D+00 + MO Center= -7.0D-16, 4.8D-16, 7.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.190265 1 Kr dxy 28 -0.662699 1 Kr dyz - 29 -0.595866 1 Kr dzz 24 0.417159 1 Kr dxx - 26 -0.371543 1 Kr dxz 19 -0.265158 1 Kr dxy - 27 0.178707 1 Kr dyy - + 25 1.212316 1 Kr dxy 28 -1.184176 1 Kr dyz + 26 -0.423386 1 Kr dxz 19 -0.270071 1 Kr dxy + 22 0.263802 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 6.496598D-01 - MO Center= 2.7D-16, -3.9D-16, -1.4D-16, r^2= 1.2D+00 + MO Center= -5.5D-16, -9.9D-17, -3.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.974509 1 Kr dyy 24 -0.537441 1 Kr dxx - 26 0.470795 1 Kr dxz 29 -0.437067 1 Kr dzz - 21 -0.217094 1 Kr dyy 25 -0.182852 1 Kr dxy - + 25 1.206132 1 Kr dxy 28 0.991498 1 Kr dyz + 26 0.797215 1 Kr dxz 19 -0.268693 1 Kr dxy + 22 -0.220878 1 Kr dyz 20 -0.177598 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.931396D+00 - MO Center= 1.3D-16, 9.3D-17, -7.0D-17, r^2= 1.7D+00 + MO Center= 1.8D-17, -5.9D-17, -1.5D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.022906 1 Kr s 24 -1.970904 1 Kr dxx 27 -1.970904 1 Kr dyy 29 -1.970904 1 Kr dzz 3 -0.945060 1 Kr s 4 -0.518383 1 Kr s 2 -0.162917 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.42E-4 2.45E-4 2.47E-4 4.94E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.27E-2 6.40E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.46 0.47 0.47 0.47 0.47 0.47 9.40E-2 0.0 0.0 0.0 +dft:xcrho 45 50 55 9.50E-2 9.77E-2 0.10 9.68E-2 9.85E-2 0.10 1.86E-3 0.0 0.0 0.0 +dft:tabcd 45 50 55 5.80E-2 6.10E-2 6.20E-2 6.00E-2 6.17E-2 6.34E-2 1.15E-3 0.0 0.0 0.0 +dft:ebf 45 50 55 3.20E-2 3.47E-2 3.70E-2 3.43E-2 3.55E-2 3.78E-2 6.87E-4 0.0 0.0 0.0 +dft:excf 45 50 55 1.10E-2 1.30E-2 1.50E-2 1.23E-2 1.31E-2 1.38E-2 2.52E-4 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 8.22E-4 8.22E-4 8.23E-4 1.37E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.77E-5 3.98E-5 4.17E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 6.27E-4 6.28E-4 6.29E-4 1.26E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.13E-3 2.13E-3 2.13E-3 4.26E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.46 0.47 0.47 0.47 0.47 0.47 9.41E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.58E-3 1.63E-3 1.65E-3 4.02E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.75E-3 4.00E-3 3.85E-3 3.86E-3 3.87E-3 3.87E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.54 0.54 0.54 0.54 0.54 0.54 0.54 0.0 0.0 0.0 +dft:total 1 1 1 0.55 0.55 0.55 0.56 0.56 0.56 0.56 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.81D+02 + with a timing overhead of 8.43D-05s - Task times cpu: 3.5s wall: 3.5s - - + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F T T F 0.000000 1.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -10504,19 +14411,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + LC-wPBE(h)Exchange Functional 1.000 + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.30 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -10528,7 +14435,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10543,7 +14450,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10552,25 +14459,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 WPBE Exchange (E Weintraub, TM Henderson, GE Scuseria, J.Chem.Theory.Comput. 5, 754 (2009) doi:10.1021/ct800530u) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.30 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -10579,215 +14473,326 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 15.2 + Time prior to 1st pass: 15.2 - Time after variat. SCF: 142.7 - Time prior to 1st pass: 142.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12799390 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2751.1206461117 -2.75D+03 8.85D-03 7.36D-01 143.4 - d= 0,ls=0.0,diis 2 -2751.1260349773 -5.39D-03 1.72D-03 1.95D-03 144.1 - d= 0,ls=0.0,diis 3 -2751.1261383595 -1.03D-04 5.00D-04 1.49D-04 144.7 - d= 0,ls=0.0,diis 4 -2751.1261534628 -1.51D-05 4.98D-05 1.74D-06 145.4 - d= 0,ls=0.0,diis 5 -2751.1261536439 -1.81D-07 2.95D-06 2.11D-09 146.1 + d= 0,ls=0.0,diis 1 -2751.1206461117 -2.75D+03 8.85D-03 7.36D-01 15.3 + d= 0,ls=0.0,diis 2 -2751.1260349773 -5.39D-03 1.72D-03 1.95D-03 15.4 + d= 0,ls=0.0,diis 3 -2751.1261383595 -1.03D-04 5.00D-04 1.49D-04 15.5 + d= 0,ls=0.0,diis 4 -2751.1261534628 -1.51D-05 4.98D-05 1.74D-06 15.6 + d= 0,ls=0.0,diis 5 -2751.1261536439 -1.81D-07 2.95D-06 2.11D-09 15.7 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2751.126153643937 - One electron energy = -3826.694250060943 - Coulomb energy = 1168.783382879624 - Exchange-Corr. energy = -93.215286462617 + Total DFT energy = -2751.126153643923 + One electron energy = -3826.694250060865 + Coulomb energy = 1168.783382879557 + Exchange-Corr. energy = -93.215286462615 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999986465 - Total iterative time = 3.4s - + Total iterative time = 0.4s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.261573D+00 - MO Center= -1.3D-16, 1.0D-16, -6.6D-17, r^2= 9.8D-02 + MO Center= 1.0D-16, 1.1D-16, 1.5D-16, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 -0.676223 1 Kr py 9 0.638264 1 Kr px - 11 -0.568359 1 Kr pz 7 0.278871 1 Kr py - 6 -0.263217 1 Kr px 8 0.234388 1 Kr pz - + 9 0.669113 1 Kr px 11 0.655920 1 Kr pz + 10 0.556550 1 Kr py 6 -0.275938 1 Kr px + 8 -0.270498 1 Kr pz 7 -0.229518 1 Kr py + Vector 9 Occ=2.000000D+00 E=-7.261573D+00 - MO Center= -1.5D-17, 1.6D-16, 7.4D-17, r^2= 9.8D-02 + MO Center= 1.2D-16, 4.8D-17, 1.7D-16, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.872580 1 Kr px 10 0.591817 1 Kr py - 6 -0.359847 1 Kr px 11 0.275770 1 Kr pz - 7 -0.244062 1 Kr py - + 11 0.828803 1 Kr pz 9 -0.692905 1 Kr px + 8 -0.341793 1 Kr pz 6 0.285750 1 Kr px + Vector 10 Occ=2.000000D+00 E=-3.211610D+00 - MO Center= 2.3D-17, -1.7D-16, 3.7D-17, r^2= 1.1D-01 + MO Center= -2.0D-16, -8.0D-18, -3.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.963501 1 Kr dyy 23 -0.691046 1 Kr dzz - 18 -0.272455 1 Kr dxx - + 18 0.965483 1 Kr dxx 21 -0.685071 1 Kr dyy + 23 -0.280412 1 Kr dzz + Vector 11 Occ=2.000000D+00 E=-3.211610D+00 - MO Center= -4.6D-17, -6.4D-18, 4.1D-18, r^2= 1.1D-01 + MO Center= -8.3D-18, 6.0D-17, -7.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.955253 1 Kr dxx 23 -0.713579 1 Kr dzz - 21 -0.241674 1 Kr dyy - + 23 0.952948 1 Kr dzz 21 -0.719318 1 Kr dyy + 18 -0.233630 1 Kr dxx + Vector 12 Occ=2.000000D+00 E=-3.211610D+00 - MO Center= -4.2D-19, -4.6D-17, 1.8D-17, r^2= 1.1D-01 + MO Center= -3.2D-17, -1.1D-17, -1.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.718495 1 Kr dyz - + 20 1.621676 1 Kr dxz 22 0.573317 1 Kr dyz + Vector 13 Occ=2.000000D+00 E=-3.211610D+00 - MO Center= 1.6D-16, -1.6D-17, 9.2D-18, r^2= 1.1D-01 + MO Center= 1.2D-18, -4.3D-17, 3.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.711080 1 Kr dxy 20 -0.161062 1 Kr dxz - + 22 1.357125 1 Kr dyz 19 -0.954416 1 Kr dxy + 20 -0.455550 1 Kr dxz + Vector 14 Occ=2.000000D+00 E=-3.211610D+00 - MO Center= 1.8D-17, -6.4D-18, -7.1D-17, r^2= 1.1D-01 + MO Center= 9.6D-18, 7.3D-18, 3.4D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.712910 1 Kr dxz 19 0.160173 1 Kr dxy - + 19 1.430950 1 Kr dxy 22 0.888675 1 Kr dyz + 20 -0.350517 1 Kr dxz + Vector 15 Occ=2.000000D+00 E=-9.463742D-01 - MO Center= -1.7D-16, -4.6D-16, 1.0D-16, r^2= 8.4D-01 + MO Center= -2.5D-16, 1.9D-16, -2.9D-16, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649940 1 Kr s 5 -0.494620 1 Kr s 3 0.485382 1 Kr s 2 0.172006 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-4.400151D-01 - MO Center= -3.8D-17, -4.8D-16, -2.2D-16, r^2= 1.3D+00 + MO Center= 8.9D-16, 1.1D-16, -9.0D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.807721 1 Kr pz 11 0.378628 1 Kr pz - 12 -0.340725 1 Kr px 17 0.254378 1 Kr pz - 9 -0.159719 1 Kr px - + 12 0.751345 1 Kr px 14 -0.400113 1 Kr pz + 9 0.352201 1 Kr px 15 0.236624 1 Kr px + 13 0.210256 1 Kr py 11 -0.187557 1 Kr pz + Vector 17 Occ=2.000000D+00 E=-4.400151D-01 - MO Center= -2.8D-15, 1.1D-15, -4.6D-17, r^2= 1.3D+00 + MO Center= 1.0D-16, 1.0D-15, -3.3D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.613897 1 Kr px 13 0.564235 1 Kr py - 9 0.287771 1 Kr px 14 0.271268 1 Kr pz - 10 0.264491 1 Kr py 15 0.193337 1 Kr px - 16 0.177697 1 Kr py - + 13 0.655542 1 Kr py 14 0.569810 1 Kr pz + 10 0.307292 1 Kr py 11 0.267104 1 Kr pz + 16 0.206452 1 Kr py 17 0.179452 1 Kr pz + Vector 18 Occ=2.000000D+00 E=-4.400151D-01 - MO Center= 5.9D-16, 1.1D-15, 5.5D-16, r^2= 1.3D+00 + MO Center= -1.2D-16, 2.6D-16, 1.8D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.670928 1 Kr py 12 -0.525218 1 Kr px - 10 0.314505 1 Kr py 9 -0.246202 1 Kr px - 16 0.211298 1 Kr py 14 -0.206924 1 Kr pz - 15 -0.165409 1 Kr px - + 13 0.543023 1 Kr py 14 -0.532957 1 Kr pz + 12 -0.435774 1 Kr px 10 0.254548 1 Kr py + 11 -0.249829 1 Kr pz 9 -0.204274 1 Kr px + 16 0.171016 1 Kr py 17 -0.167846 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 3.998930D-01 - MO Center= 2.7D-15, -1.9D-16, -2.5D-14, r^2= 3.6D+00 + MO Center= -3.3D-15, -7.8D-15, -2.9D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.263902 1 Kr pz 14 -1.105409 1 Kr pz - 11 -0.365084 1 Kr pz - + 16 1.173262 1 Kr py 13 -1.026136 1 Kr py + 15 0.484213 1 Kr px 12 -0.423493 1 Kr px + 10 -0.338903 1 Kr py + Vector 20 Occ=0.000000D+00 E= 3.998930D-01 - MO Center= 1.1D-14, -1.6D-15, 4.4D-16, r^2= 3.6D+00 + MO Center= -1.4D-14, 5.4D-15, 8.5D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.262247 1 Kr px 12 -1.103962 1 Kr px - 9 -0.364606 1 Kr px - + 15 1.173340 1 Kr px 12 -1.026204 1 Kr px + 16 -0.481620 1 Kr py 13 0.421226 1 Kr py + 9 -0.338925 1 Kr px + Vector 21 Occ=0.000000D+00 E= 3.998930D-01 - MO Center= 2.7D-15, 4.1D-14, 1.7D-16, r^2= 3.6D+00 + MO Center= 6.0D-16, -5.3D-16, 9.8D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.268433 1 Kr py 13 -1.109372 1 Kr py - 10 -0.366393 1 Kr py - + 17 1.267499 1 Kr pz 14 -1.108556 1 Kr pz + 11 -0.366123 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 4.146160D-01 - MO Center= -1.8D-14, -4.0D-14, 2.3D-14, r^2= 2.8D+00 + MO Center= 1.7D-14, 3.1D-15, -1.0D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.552294 1 Kr s 4 1.908240 1 Kr s 24 -0.713734 1 Kr dxx 27 -0.713734 1 Kr dyy 29 -0.713734 1 Kr dzz 3 -0.303886 1 Kr s 2 0.194589 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.310475D-01 - MO Center= 4.4D-15, -8.5D-16, 1.1D-15, r^2= 1.2D+00 + MO Center= 1.4D-16, -7.2D-16, 6.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.014275 1 Kr dxx 29 -0.592607 1 Kr dzz - 27 -0.421667 1 Kr dyy 18 -0.228603 1 Kr dxx - + 29 0.990879 1 Kr dzz 27 -0.701569 1 Kr dyy + 24 -0.289310 1 Kr dxx 23 -0.223330 1 Kr dzz + 21 0.158123 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 6.310475D-01 - MO Center= 2.1D-16, -1.2D-15, -6.7D-16, r^2= 1.2D+00 + MO Center= -2.1D-16, -3.2D-16, -1.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.927734 1 Kr dyy 29 -0.829042 1 Kr dzz - 21 -0.209098 1 Kr dyy 23 0.186854 1 Kr dzz - + 24 0.977135 1 Kr dxx 27 -0.739117 1 Kr dyy + 29 -0.238018 1 Kr dzz 18 -0.220232 1 Kr dxx + 21 0.166586 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 6.310475D-01 - MO Center= 1.1D-16, 6.8D-16, -2.9D-16, r^2= 1.2D+00 + MO Center= -5.2D-17, -7.2D-17, -2.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.439795 1 Kr dyz 25 -0.981597 1 Kr dxy - 22 -0.324509 1 Kr dyz 26 0.280958 1 Kr dxz - 19 0.221238 1 Kr dxy - + 28 1.712216 1 Kr dyz 25 0.396476 1 Kr dxy + 22 -0.385908 1 Kr dyz 26 -0.163104 1 Kr dxz + Vector 26 Occ=0.000000D+00 E= 6.310475D-01 - MO Center= -4.7D-16, 6.2D-16, 1.9D-15, r^2= 1.2D+00 + MO Center= -4.6D-16, -2.6D-16, 2.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.668041 1 Kr dxz 25 0.573439 1 Kr dxy - 20 -0.375952 1 Kr dxz - + 26 1.528550 1 Kr dxz 25 -0.816687 1 Kr dxy + 20 -0.344513 1 Kr dxz 28 0.334718 1 Kr dyz + 19 0.184069 1 Kr dxy + Vector 27 Occ=0.000000D+00 E= 6.310475D-01 - MO Center= -4.1D-16, 6.1D-17, -3.7D-16, r^2= 1.2D+00 + MO Center= -1.8D-16, 6.0D-17, 3.7D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.350227 1 Kr dxy 28 1.018914 1 Kr dyz - 26 -0.504162 1 Kr dxz 19 -0.304322 1 Kr dxy - 22 -0.229648 1 Kr dyz - + 25 1.513706 1 Kr dxy 26 0.867417 1 Kr dxz + 19 -0.341167 1 Kr dxy 28 -0.267881 1 Kr dyz + 20 -0.195503 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.904725D+00 - MO Center= -1.2D-16, -3.3D-16, -7.7D-17, r^2= 1.7D+00 + MO Center= 6.8D-17, 2.1D-17, -2.5D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.021858 1 Kr s 24 -1.970474 1 Kr dxx 27 -1.970474 1 Kr dyy 29 -1.970474 1 Kr dzz 3 -0.941329 1 Kr s 4 -0.525065 1 Kr s 2 -0.163023 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.41E-4 2.43E-4 2.44E-4 4.88E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.25E-2 6.40E-2 6.44E-2 6.44E-2 6.44E-2 6.44E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.42 0.42 0.42 0.43 0.43 0.43 8.53E-2 0.0 0.0 0.0 +dft:xcrho 45 50 55 3.90E-2 4.05E-2 4.20E-2 3.93E-2 4.12E-2 4.37E-2 7.95E-4 0.0 0.0 0.0 +dft:tabcd 45 50 55 5.40E-2 5.82E-2 6.10E-2 5.48E-2 5.90E-2 6.20E-2 1.13E-3 0.0 0.0 0.0 +dft:ebf 45 50 55 3.40E-2 3.47E-2 3.70E-2 3.48E-2 3.54E-2 3.69E-2 6.71E-4 0.0 0.0 0.0 +dft:excf 45 50 55 2.80E-2 3.10E-2 3.50E-2 2.94E-2 3.10E-2 3.28E-2 5.96E-4 0.0 0.0 0.0 +dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 8.36E-4 8.38E-4 8.39E-4 1.40E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.93E-5 4.08E-5 4.32E-5 8.63E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 6.27E-4 6.28E-4 6.28E-4 1.26E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.12E-3 2.12E-3 2.12E-3 4.25E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.42 0.42 0.42 0.43 0.43 0.43 8.54E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.59E-3 1.64E-3 1.66E-3 4.04E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 3.69E-3 3.71E-3 3.71E-3 3.71E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.49 0.50 0.50 0.50 0.50 0.50 0.50 0.0 0.0 0.0 +dft:total 1 1 1 0.51 0.51 0.51 0.52 0.52 0.52 0.52 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.81D+02 + with a timing overhead of 1.40D-04s - Task times cpu: 3.6s wall: 3.6s - - + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F T T F 0.000000 1.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -10805,12 +14810,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + VS98 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -10822,7 +14826,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10837,7 +14841,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10846,17 +14850,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 VS98 Exchange (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -10865,210 +14864,337 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 15.7 + Time prior to 1st pass: 15.7 - Time after variat. SCF: 146.7 - Time prior to 1st pass: 146.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2752.4701991465 -2.75D+03 1.05D-02 1.84D+00 147.6 - d= 0,ls=0.0,diis 2 -2752.4765653040 -6.37D-03 3.22D-03 1.45D-03 148.4 - d= 0,ls=0.0,diis 3 -2752.4766991549 -1.34D-04 1.28D-03 6.70D-04 149.2 - d= 0,ls=0.0,diis 4 -2752.4768007660 -1.02D-04 4.77D-05 4.04D-06 150.0 - d= 0,ls=0.0,diis 5 -2752.4768009830 -2.17D-07 9.52D-07 2.99D-10 150.8 + d= 0,ls=0.0,diis 1 -2752.4701991453 -2.75D+03 1.05D-02 1.84D+00 15.8 + d= 0,ls=0.0,diis 2 -2752.4765653029 -6.37D-03 3.22D-03 1.45D-03 15.9 + d= 0,ls=0.0,diis 3 -2752.4766991541 -1.34D-04 1.28D-03 6.70D-04 15.9 + d= 0,ls=0.0,diis 4 -2752.4768007652 -1.02D-04 4.77D-05 4.04D-06 16.0 + d= 0,ls=0.0,diis 5 -2752.4768009823 -2.17D-07 9.52D-07 2.99D-10 16.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2752.476800983045 - One electron energy = -3827.956756848834 - Coulomb energy = 1170.094912197576 - Exchange-Corr. energy = -94.614956331788 + Total DFT energy = -2752.476800982265 + One electron energy = -3827.956756848074 + Coulomb energy = 1170.094912197537 + Exchange-Corr. energy = -94.614956331728 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987696 - Total iterative time = 4.1s - + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-7.223486D+00 - MO Center= -3.0D-16, 1.9D-17, 2.9D-16, r^2= 9.8D-02 + MO Center= 5.2D-17, -6.3D-17, -1.4D-16, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.080660 1 Kr px 6 -0.446249 1 Kr px - + 10 0.919888 1 Kr py 11 0.530999 1 Kr pz + 7 -0.379860 1 Kr py 9 0.243523 1 Kr px + 8 -0.219272 1 Kr pz + Vector 9 Occ=2.000000D+00 E=-7.223486D+00 - MO Center= 4.8D-17, 8.2D-17, 3.4D-17, r^2= 9.8D-02 + MO Center= 9.3D-17, 5.1D-17, -4.2D-17, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.083574 1 Kr py 7 -0.447452 1 Kr py - + 11 0.937878 1 Kr pz 10 -0.553074 1 Kr py + 8 -0.387289 1 Kr pz 7 0.228387 1 Kr py + Vector 10 Occ=2.000000D+00 E=-3.144704D+00 - MO Center= 1.5D-17, -1.8D-17, -1.5D-16, r^2= 1.1D-01 + MO Center= -1.9D-17, -6.9D-17, -7.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.266980 1 Kr dxz 22 -1.162756 1 Kr dyz - + 21 0.911737 1 Kr dyy 23 -0.670970 1 Kr dzz + 20 -0.513462 1 Kr dxz 18 -0.240767 1 Kr dxx + Vector 11 Occ=2.000000D+00 E=-3.144704D+00 - MO Center= 8.5D-17, 1.0D-16, -2.0D-18, r^2= 1.1D-01 + MO Center= -8.0D-17, 4.6D-17, -3.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.253842 1 Kr dyz 20 1.161673 1 Kr dxz - 19 -0.202346 1 Kr dxy - + 20 1.561983 1 Kr dxz 19 -0.524586 1 Kr dxy + 21 0.244951 1 Kr dyy 23 -0.214328 1 Kr dzz + 22 -0.185746 1 Kr dyz + Vector 12 Occ=2.000000D+00 E=-3.144704D+00 - MO Center= -8.6D-17, 2.9D-17, -8.7D-18, r^2= 1.1D-01 + MO Center= 5.3D-17, -2.3D-17, 1.6D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.707817 1 Kr dxy 22 0.196595 1 Kr dyz - + 22 1.558794 1 Kr dyz 19 0.618196 1 Kr dxy + 20 0.368124 1 Kr dxz + Vector 13 Occ=2.000000D+00 E=-3.144704D+00 - MO Center= 1.7D-17, -4.0D-18, -3.7D-17, r^2= 1.1D-01 + MO Center= -6.1D-17, -1.2D-17, 4.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.892584 1 Kr dxx 23 -0.824524 1 Kr dzz - + 19 1.488230 1 Kr dxy 22 -0.702393 1 Kr dyz + 20 0.352393 1 Kr dxz 18 -0.180786 1 Kr dxx + 21 0.180968 1 Kr dyy + Vector 14 Occ=2.000000D+00 E=-3.144704D+00 - MO Center= 3.8D-17, -1.5D-17, -8.4D-17, r^2= 1.1D-01 + MO Center= -1.0D-17, 4.6D-17, 2.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.991268 1 Kr dyy 23 -0.554475 1 Kr dzz - 18 -0.436793 1 Kr dxx - + 18 0.944818 1 Kr dxx 23 -0.701113 1 Kr dzz + 19 0.274264 1 Kr dxy 21 -0.243705 1 Kr dyy + Vector 15 Occ=2.000000D+00 E=-8.052406D-01 - MO Center= -2.9D-16, -1.4D-16, 7.2D-16, r^2= 8.3D-01 + MO Center= 1.2D-16, -4.7D-16, -6.8D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.674494 1 Kr s 3 0.480228 1 Kr s 5 -0.461868 1 Kr s 2 0.176458 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-3.164554D-01 - MO Center= -6.7D-16, -2.0D-15, -3.2D-16, r^2= 1.2D+00 + MO Center= -3.7D-15, -3.3D-16, 5.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.690480 1 Kr px 14 -0.557680 1 Kr pz - 9 0.322661 1 Kr px 11 -0.260604 1 Kr pz - 15 0.204711 1 Kr px 17 -0.165339 1 Kr pz - + 13 0.807148 1 Kr py 10 0.377180 1 Kr py + 14 -0.318787 1 Kr pz 16 0.239300 1 Kr py + 12 -0.188306 1 Kr px + Vector 17 Occ=2.000000D+00 E=-3.164554D-01 - MO Center= 9.5D-16, 1.9D-16, -7.3D-16, r^2= 1.2D+00 + MO Center= 5.0D-16, 2.5D-16, 7.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.875672 1 Kr py 10 0.409201 1 Kr py - 16 0.259616 1 Kr py - + 14 0.724296 1 Kr pz 13 0.369377 1 Kr py + 12 0.357110 1 Kr px 11 0.338463 1 Kr pz + 17 0.214737 1 Kr pz 10 0.172610 1 Kr py + 9 0.166878 1 Kr px + Vector 18 Occ=2.000000D+00 E=-3.164554D-01 - MO Center= 2.2D-17, 5.7D-16, -1.1D-15, r^2= 1.2D+00 + MO Center= 2.2D-16, -2.1D-15, 5.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.678673 1 Kr pz 12 0.554081 1 Kr px - 11 0.317144 1 Kr pz 9 0.258922 1 Kr px - 17 0.201211 1 Kr pz 15 0.164272 1 Kr px - + 12 0.790939 1 Kr px 14 -0.402917 1 Kr pz + 9 0.369606 1 Kr px 15 0.234495 1 Kr px + 11 -0.188283 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 3.325276D-01 - MO Center= 2.8D-14, -3.6D-17, -1.6D-15, r^2= 3.6D+00 + MO Center= 6.1D-15, -5.2D-15, 1.9D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.271161 1 Kr px 12 -1.100458 1 Kr px - 9 -0.362210 1 Kr px - + 15 0.937641 1 Kr px 16 -0.860753 1 Kr py + 12 -0.811726 1 Kr px 13 0.745163 1 Kr py + 9 -0.267175 1 Kr px 10 0.245267 1 Kr py + Vector 20 Occ=0.000000D+00 E= 3.325276D-01 - MO Center= -1.7D-16, 8.9D-14, -1.1D-15, r^2= 3.6D+00 + MO Center= -3.6D-14, -3.9D-14, -4.8D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.272674 1 Kr py 13 -1.101767 1 Kr py - 10 -0.362641 1 Kr py - + 17 0.849115 1 Kr pz 14 -0.735088 1 Kr pz + 16 0.699805 1 Kr py 15 0.639806 1 Kr px + 13 -0.605829 1 Kr py 12 -0.553886 1 Kr px + 11 -0.241950 1 Kr pz 10 -0.199405 1 Kr py + 9 -0.182309 1 Kr px + Vector 21 Occ=0.000000D+00 E= 3.325276D-01 - MO Center= -4.8D-16, 1.4D-16, -1.1D-14, r^2= 3.6D+00 + MO Center= 5.1D-15, 5.2D-15, -7.6D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.271016 1 Kr pz 14 -1.100332 1 Kr pz - 11 -0.362169 1 Kr pz - + 17 0.948193 1 Kr pz 14 -0.820861 1 Kr pz + 16 -0.624061 1 Kr py 15 -0.575806 1 Kr px + 13 0.540256 1 Kr py 12 0.498482 1 Kr px + 11 -0.270182 1 Kr pz 10 0.177823 1 Kr py + 9 0.164073 1 Kr px + Vector 22 Occ=0.000000D+00 E= 3.411559D-01 - MO Center= -2.6D-14, -8.8D-14, 1.3D-14, r^2= 2.7D+00 + MO Center= 2.4D-14, 3.9D-14, 5.6D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.430619 1 Kr s 4 1.917312 1 Kr s 24 -0.651722 1 Kr dxx 27 -0.651722 1 Kr dyy 29 -0.651722 1 Kr dzz 3 -0.285192 1 Kr s 2 0.198903 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.123466D-01 - MO Center= 9.4D-16, 5.0D-17, -4.4D-16, r^2= 1.2D+00 + MO Center= -2.9D-16, 3.1D-15, -1.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.744283 1 Kr dxz 20 -0.389354 1 Kr dxz - 25 -0.232234 1 Kr dxy - + 24 0.925762 1 Kr dxx 27 -0.706838 1 Kr dyy + 28 0.495055 1 Kr dyz 25 -0.247192 1 Kr dxy + 29 -0.218924 1 Kr dzz 18 -0.206646 1 Kr dxx + 21 0.157778 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 5.123466D-01 - MO Center= -1.1D-15, -1.1D-15, -3.5D-16, r^2= 1.2D+00 + MO Center= 2.1D-17, -1.2D-15, -2.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.547781 1 Kr dxy 28 0.739406 1 Kr dyz - 19 -0.345491 1 Kr dxy 27 0.207401 1 Kr dyy - 24 -0.173587 1 Kr dxx 22 -0.165048 1 Kr dyz - 26 0.157996 1 Kr dxz - + 29 0.990314 1 Kr dzz 27 -0.655959 1 Kr dyy + 24 -0.334355 1 Kr dxx 28 0.262834 1 Kr dyz + 23 -0.221055 1 Kr dzz + Vector 25 Occ=0.000000D+00 E= 5.123466D-01 - MO Center= -1.4D-16, 1.7D-15, -1.3D-16, r^2= 1.2D+00 + MO Center= -8.3D-16, 2.3D-16, -6.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.598491 1 Kr dyz 25 -0.709236 1 Kr dxy - 22 -0.356810 1 Kr dyz 19 0.158314 1 Kr dxy - + 25 1.403367 1 Kr dxy 28 1.007587 1 Kr dyz + 19 -0.313256 1 Kr dxy 26 -0.300792 1 Kr dxz + 22 -0.224911 1 Kr dyz + Vector 26 Occ=0.000000D+00 E= 5.123466D-01 - MO Center= 1.5D-16, 3.1D-16, 7.4D-16, r^2= 1.2D+00 + MO Center= 2.3D-15, 1.2D-15, -3.5D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.995805 1 Kr dxx 27 -0.496803 1 Kr dyy - 29 -0.499002 1 Kr dzz 25 0.347859 1 Kr dxy - 18 -0.222281 1 Kr dxx - + 28 1.229801 1 Kr dyz 25 -1.041062 1 Kr dxy + 26 -0.453100 1 Kr dxz 27 0.300198 1 Kr dyy + 22 -0.274513 1 Kr dyz 24 -0.255000 1 Kr dxx + 19 0.232383 1 Kr dxy + Vector 27 Occ=0.000000D+00 E= 5.123466D-01 - MO Center= 9.3D-17, -2.4D-17, 1.2D-15, r^2= 1.2D+00 + MO Center= 1.6D-15, 1.9D-16, -1.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.885991 1 Kr dzz 27 0.859640 1 Kr dyy - 25 -0.205698 1 Kr dxy 23 0.197768 1 Kr dzz - 21 -0.191886 1 Kr dyy - + 26 1.678938 1 Kr dxz 28 0.523535 1 Kr dyz + 20 -0.374768 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.839547D+00 - MO Center= -2.4D-16, -2.2D-16, 3.1D-16, r^2= 1.8D+00 + MO Center= 1.1D-16, -1.6D-17, -1.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.128758 1 Kr s 24 -1.991322 1 Kr dxx 27 -1.991322 1 Kr dyy 29 -1.991322 1 Kr dzz 3 -0.952681 1 Kr s 4 -0.464011 1 Kr s 2 -0.157001 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.44E-4 2.46E-4 2.47E-4 4.94E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.30E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.33 0.33 0.33 0.33 0.33 0.33 6.59E-2 0.0 0.0 0.0 +dft:xcrho 40 50 55 9.80E-2 1.00E-1 0.10 9.73E-2 1.00E-1 0.10 1.86E-3 0.0 0.0 0.0 +dft:tabcd 40 50 55 5.70E-2 6.20E-2 6.90E-2 5.85E-2 6.23E-2 6.62E-2 1.20E-3 0.0 0.0 0.0 +dft:ebf 40 50 55 3.10E-2 3.45E-2 3.80E-2 3.46E-2 3.53E-2 3.63E-2 6.61E-4 0.0 0.0 0.0 +dft:excf 40 50 55 3.00E-3 3.50E-3 5.00E-3 4.89E-3 5.06E-3 5.29E-3 9.61E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 7.50E-4 1.00E-3 8.24E-4 8.26E-4 8.28E-4 1.38E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.92E-5 4.17E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 6.27E-4 6.27E-4 6.29E-4 1.26E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.12E-3 2.13E-3 2.13E-3 4.25E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.33 0.33 0.33 0.33 0.33 0.33 6.60E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 9.99E-4 1.75E-3 2.00E-3 1.58E-3 1.64E-3 1.65E-3 4.03E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.75E-3 4.00E-3 3.90E-3 3.92E-3 3.92E-3 3.92E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.39 0.40 0.40 0.40 0.40 0.40 0.40 0.0 0.0 0.0 +dft:total 1 1 1 0.41 0.41 0.42 0.42 0.42 0.42 0.42 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.81D+02 + with a timing overhead of 8.43D-05s - Task times cpu: 4.7s wall: 4.7s - - + Task times cpu: 0.4s wall: 0.4s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 T F F F F 1.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -11086,12 +15212,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN I Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -11103,7 +15229,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11118,7 +15244,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11127,18 +15253,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN1 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -11147,211 +15267,332 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 16.2 + Time prior to 1st pass: 16.2 - Time after variat. SCF: 151.4 - Time prior to 1st pass: 151.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2754.7211363328 -2.75D+03 4.52D-03 7.02D-03 152.4 - d= 0,ls=0.0,diis 2 -2754.7220644195 -9.28D-04 6.61D-04 4.61D-04 153.3 - d= 0,ls=0.0,diis 3 -2754.7220984803 -3.41D-05 7.52D-05 2.37D-06 154.2 - d= 0,ls=0.0,diis 4 -2754.7220986761 -1.96D-07 4.08D-06 8.54D-09 155.1 + d= 0,ls=0.0,diis 1 -2754.7211362313 -2.75D+03 4.52D-03 7.02D-03 16.2 + d= 0,ls=0.0,diis 2 -2754.7220643306 -9.28D-04 6.61D-04 4.61D-04 16.2 + d= 0,ls=0.0,diis 3 -2754.7220984798 -3.41D-05 7.52D-05 2.37D-06 16.3 + d= 0,ls=0.0,diis 4 -2754.7220986756 -1.96D-07 4.09D-06 8.53D-09 16.3 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2754.722098676085 - One electron energy = -3828.872658002538 - Coulomb energy = 1171.086148355648 - Exchange-Corr. energy = -96.935589029195 + Total DFT energy = -2754.722098675574 + One electron energy = -3828.872656870895 + Coulomb energy = 1171.086147177239 + Exchange-Corr. energy = -96.935588981918 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 35.999999988104 - - Total iterative time = 3.6s + Numeric. integr. density = 35.999999988100 + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-8.444353D+00 - MO Center= 1.1D-15, 6.2D-16, 4.3D-16, r^2= 9.7D-02 + MO Center= 1.1D-15, 7.8D-16, 9.3D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.001522 1 Kr px 6 -0.413602 1 Kr px - 10 0.408413 1 Kr py 7 -0.168664 1 Kr py - 11 0.161405 1 Kr pz - + 9 0.832253 1 Kr px 11 0.553927 1 Kr pz + 10 0.443193 1 Kr py 6 -0.343698 1 Kr px + 8 -0.228757 1 Kr pz 7 -0.183027 1 Kr py + Vector 9 Occ=2.000000D+00 E=-8.444353D+00 - MO Center= 1.5D-16, 3.6D-16, 1.7D-16, r^2= 9.7D-02 + MO Center= 1.6D-16, 2.2D-16, 1.4D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.013486 1 Kr py 7 -0.418543 1 Kr py - 9 -0.395267 1 Kr px 6 0.163235 1 Kr px - + 11 0.789903 1 Kr pz 9 -0.690279 1 Kr px + 8 -0.326209 1 Kr pz 10 0.308979 1 Kr py + 6 0.285067 1 Kr px + Vector 10 Occ=2.000000D+00 E=-3.919390D+00 - MO Center= -1.4D-16, -1.8D-17, -2.4D-16, r^2= 1.1D-01 + MO Center= -2.9D-17, 1.9D-17, -2.5D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.713025 1 Kr dxz 22 0.190126 1 Kr dyz - + 23 0.938174 1 Kr dzz 18 -0.754854 1 Kr dxx + 21 -0.183320 1 Kr dyy + Vector 11 Occ=2.000000D+00 E=-3.919390D+00 - MO Center= -2.0D-16, -1.9D-16, -1.2D-16, r^2= 1.1D-01 + MO Center= -1.1D-16, -2.0D-16, -4.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.450415 1 Kr dxy 22 0.923699 1 Kr dyz - + 21 0.971666 1 Kr dyy 18 -0.643696 1 Kr dxx + 23 -0.327970 1 Kr dzz + Vector 12 Occ=2.000000D+00 E=-3.919390D+00 - MO Center= 4.2D-17, 3.3D-18, -6.5D-17, r^2= 1.1D-01 + MO Center= 4.5D-17, -5.9D-17, -2.5D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.442349 1 Kr dyz 19 -0.931088 1 Kr dxy - + 20 1.238890 1 Kr dxz 22 -1.183862 1 Kr dyz + 19 0.174192 1 Kr dxy + Vector 13 Occ=2.000000D+00 E=-3.919390D+00 - MO Center= 8.6D-19, -1.4D-16, -1.5D-16, r^2= 1.1D-01 + MO Center= -1.2D-16, -1.7D-16, -2.5D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.888243 1 Kr dyy 23 -0.832242 1 Kr dzz - + 22 1.247436 1 Kr dyz 20 1.169785 1 Kr dxz + Vector 14 Occ=2.000000D+00 E=-3.919390D+00 - MO Center= -3.3D-16, -9.4D-17, -3.5D-17, r^2= 1.1D-01 + MO Center= -2.5D-16, -1.8D-16, 1.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.993577 1 Kr dxx 23 -0.545222 1 Kr dzz - 21 -0.448355 1 Kr dyy - + 19 1.705918 1 Kr dxy 20 -0.226301 1 Kr dxz + Vector 15 Occ=2.000000D+00 E=-1.208415D+00 - MO Center= -1.5D-15, -1.7D-15, -1.9D-15, r^2= 8.4D-01 + MO Center= -2.0D-15, -2.0D-15, -2.2D-15, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650584 1 Kr s 3 0.472531 1 Kr s 5 -0.439622 1 Kr s 2 0.165623 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-5.748783D-01 - MO Center= 2.7D-16, 8.2D-16, 8.6D-16, r^2= 1.2D+00 + MO Center= 5.3D-15, 5.9D-15, 7.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.714378 1 Kr py 12 -0.510425 1 Kr px - 10 0.328305 1 Kr py 9 -0.234575 1 Kr px - 16 0.207311 1 Kr py 14 -0.156676 1 Kr pz - + 14 0.613973 1 Kr pz 13 0.493385 1 Kr py + 12 0.418361 1 Kr px 11 0.282162 1 Kr pz + 10 0.226744 1 Kr py 9 0.192265 1 Kr px + 17 0.178174 1 Kr pz + Vector 17 Occ=2.000000D+00 E=-5.748783D-01 - MO Center= 6.1D-15, 6.0D-15, 7.0D-15, r^2= 1.2D+00 + MO Center= 1.9D-16, -2.6D-15, 6.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.577384 1 Kr pz 12 0.486780 1 Kr px - 13 0.474436 1 Kr py 11 0.265347 1 Kr pz - 9 0.223708 1 Kr px 10 0.218036 1 Kr py - 17 0.167556 1 Kr pz - + 14 0.638990 1 Kr pz 12 -0.498154 1 Kr px + 13 -0.372761 1 Kr py 11 0.293659 1 Kr pz + 9 -0.228935 1 Kr px 17 0.185434 1 Kr pz + 10 -0.171309 1 Kr py + Vector 18 Occ=2.000000D+00 E=-5.748783D-01 - MO Center= -1.2D-15, 1.2D-15, -6.0D-16, r^2= 1.2D+00 + MO Center= 1.3D-15, 4.4D-17, -7.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.661436 1 Kr pz 12 -0.545829 1 Kr px - 11 0.303974 1 Kr pz 9 -0.250845 1 Kr px - 13 -0.244930 1 Kr py 17 0.191947 1 Kr pz - 15 -0.158399 1 Kr px - + 13 -0.642680 1 Kr py 12 0.610110 1 Kr px + 10 -0.295355 1 Kr py 9 0.280387 1 Kr px + 16 -0.186505 1 Kr py 15 0.177053 1 Kr px + Vector 19 Occ=0.000000D+00 E= 4.056689D-01 - MO Center= -2.1D-13, -1.1D-14, 2.7D-14, r^2= 3.6D+00 + MO Center= -1.2D-13, -3.5D-13, -2.8D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.263593 1 Kr px 12 -1.090005 1 Kr px - 9 -0.353947 1 Kr px - + 16 0.965194 1 Kr py 13 -0.832599 1 Kr py + 17 0.766776 1 Kr pz 14 -0.661439 1 Kr pz + 15 0.320677 1 Kr px 12 -0.276624 1 Kr px + 10 -0.270362 1 Kr py 11 -0.214783 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 4.056689D-01 - MO Center= 1.1D-14, -2.5D-13, -1.6D-14, r^2= 3.6D+00 + MO Center= -2.1D-13, 9.3D-14, -2.9D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.269971 1 Kr py 13 -1.095507 1 Kr py - 10 -0.355733 1 Kr py - + 15 1.156729 1 Kr px 12 -0.997822 1 Kr px + 16 -0.509453 1 Kr py 13 0.439466 1 Kr py + 9 -0.324013 1 Kr px 17 0.157522 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 4.056689D-01 - MO Center= -3.7D-14, 1.7D-14, -3.0D-13, r^2= 3.6D+00 + MO Center= -8.4D-15, -1.3D-14, 2.1D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.262704 1 Kr pz 14 -1.089239 1 Kr pz - 11 -0.353698 1 Kr pz 15 0.150329 1 Kr px - + 17 1.004798 1 Kr pz 14 -0.866763 1 Kr pz + 16 -0.656686 1 Kr py 13 0.566473 1 Kr py + 15 -0.426053 1 Kr px 12 0.367524 1 Kr px + 11 -0.281456 1 Kr pz 10 0.183945 1 Kr py + Vector 22 Occ=0.000000D+00 E= 4.140703D-01 - MO Center= 2.3D-13, 2.4D-13, 2.8D-13, r^2= 2.8D+00 + MO Center= 3.3D-13, 2.7D-13, 2.8D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.640423 1 Kr s 4 1.893057 1 Kr s 24 -0.756296 1 Kr dxx 27 -0.756296 1 Kr dyy 29 -0.756296 1 Kr dzz 3 -0.327280 1 Kr s 2 0.187640 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.589810D-01 - MO Center= -9.0D-16, -6.7D-16, 6.8D-17, r^2= 1.2D+00 + MO Center= 6.2D-16, 2.1D-15, 4.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.756867 1 Kr dxy 19 -0.381793 1 Kr dxy - 26 -0.173335 1 Kr dxz - + 28 1.449311 1 Kr dyz 29 0.512000 1 Kr dzz + 27 -0.428130 1 Kr dyy 22 -0.314956 1 Kr dyz + 26 0.305659 1 Kr dxz + Vector 24 Occ=0.000000D+00 E= 6.589810D-01 - MO Center= -1.4D-16, -8.8D-16, -2.6D-16, r^2= 1.2D+00 + MO Center= 4.0D-16, 3.2D-16, -1.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.746240 1 Kr dyz 22 -0.379483 1 Kr dyz - 26 0.254735 1 Kr dxz - + 24 0.814720 1 Kr dxx 27 -0.744182 1 Kr dyy + 26 -0.665194 1 Kr dxz 25 0.465501 1 Kr dxy + 18 -0.177050 1 Kr dxx 21 0.161722 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 6.589810D-01 - MO Center= 1.8D-15, -6.2D-16, -3.9D-15, r^2= 1.2D+00 + MO Center= -3.0D-16, 2.2D-16, -7.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.738327 1 Kr dxz 20 -0.377764 1 Kr dxz - 28 -0.256742 1 Kr dyz 25 0.170660 1 Kr dxy - + 26 1.210263 1 Kr dxz 25 -0.840462 1 Kr dxy + 24 0.544487 1 Kr dxx 29 -0.380272 1 Kr dzz + 20 -0.263008 1 Kr dxz 19 0.182645 1 Kr dxy + 27 -0.164214 1 Kr dyy + Vector 26 Occ=0.000000D+00 E= 6.589810D-01 - MO Center= 2.7D-16, -2.4D-16, 5.3D-16, r^2= 1.2D+00 + MO Center= -6.1D-16, -1.1D-16, -1.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.994451 1 Kr dxx 27 -0.689740 1 Kr dyy - 29 -0.304711 1 Kr dzz 18 -0.216109 1 Kr dxx - + 28 0.992066 1 Kr dyz 29 -0.791750 1 Kr dzz + 27 0.524234 1 Kr dyy 25 0.309939 1 Kr dxy + 26 -0.300158 1 Kr dxz 24 0.267517 1 Kr dxx + 22 -0.215590 1 Kr dyz 23 0.172059 1 Kr dzz + Vector 27 Occ=0.000000D+00 E= 6.589810D-01 - MO Center= -1.6D-17, 1.9D-16, 4.3D-16, r^2= 1.2D+00 + MO Center= -9.6D-16, 5.8D-16, 3.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.972660 1 Kr dzz 27 -0.750246 1 Kr dyy - 24 -0.222414 1 Kr dxx 23 -0.211373 1 Kr dzz - 21 0.163039 1 Kr dyy - + 25 1.442134 1 Kr dxy 26 1.012975 1 Kr dxz + 19 -0.313396 1 Kr dxy 20 -0.220134 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 2.050117D+00 - MO Center= -2.8D-16, -2.9D-16, -2.7D-16, r^2= 1.7D+00 + MO Center= -2.3D-16, -2.7D-16, -2.7D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.950361 1 Kr s 24 -1.955484 1 Kr dxx 27 -1.955484 1 Kr dyy 29 -1.955484 1 Kr dzz 3 -0.925090 1 Kr s 4 -0.574250 1 Kr s 2 -0.165518 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 9.99E-4 1.00E-3 1.00E-3 2.02E-4 2.03E-4 2.04E-4 5.10E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.90E-2 6.22E-2 6.40E-2 6.39E-2 6.39E-2 6.39E-2 6.39E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.15 0.15 0.15 0.15 0.15 0.15 3.72E-2 0.0 0.0 0.0 +dft:xcrho 32 40 48 1.10E-2 1.30E-2 1.50E-2 1.23E-2 1.29E-2 1.34E-2 2.79E-4 0.0 0.0 0.0 +dft:tabcd 32 40 48 8.00E-3 9.00E-3 1.20E-2 8.81E-3 9.07E-3 9.41E-3 1.96E-4 0.0 0.0 0.0 +dft:ebf 32 40 48 9.00E-3 9.75E-3 1.00E-2 8.60E-3 8.90E-3 9.19E-3 1.91E-4 0.0 0.0 0.0 +dft:excf 32 40 48 4.00E-3 5.50E-3 7.00E-3 6.80E-3 6.95E-3 7.15E-3 1.49E-4 0.0 0.0 0.0 +dft:diag 5 5 5 1.00E-3 1.25E-3 2.00E-3 6.84E-4 6.86E-4 6.88E-4 1.38E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.93E-5 3.14E-5 3.34E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 0.0 5.00E-4 1.00E-3 5.21E-4 5.22E-4 5.25E-4 1.31E-4 0.0 0.0 0.0 +dft:diis 4 4 4 0.0 5.00E-4 1.00E-3 1.72E-3 1.72E-3 1.72E-3 4.31E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.15 0.15 0.15 0.15 0.15 0.15 3.73E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 0.0 5.00E-4 1.00E-3 1.28E-3 1.32E-3 1.34E-3 4.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 3.93E-3 3.95E-3 3.95E-3 3.95E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.21 0.22 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 +dft:total 1 1 1 0.22 0.23 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.26D+02 + with a timing overhead of 9.04D-05s - Task times cpu: 4.3s wall: 4.3s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 1.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -11369,12 +15610,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN I RPA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -11386,7 +15627,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11401,7 +15642,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11410,18 +15651,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN1RPA Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -11430,213 +15665,328 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 16.4 + Time prior to 1st pass: 16.4 - Time after variat. SCF: 155.7 - Time prior to 1st pass: 155.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2755.4776282093 -2.76D+03 4.97D-03 8.20D-03 156.6 - d= 0,ls=0.0,diis 2 -2755.4787571002 -1.13D-03 7.15D-04 5.52D-04 157.5 - d= 0,ls=0.0,diis 3 -2755.4787973408 -4.02D-05 8.44D-05 3.17D-06 158.4 - d= 0,ls=0.0,diis 4 -2755.4787976033 -2.63D-07 4.79D-06 1.16D-08 159.4 + d= 0,ls=0.0,diis 1 -2755.4776279527 -2.76D+03 4.97D-03 8.20D-03 16.4 + d= 0,ls=0.0,diis 2 -2755.4787568778 -1.13D-03 7.15D-04 5.52D-04 16.5 + d= 0,ls=0.0,diis 3 -2755.4787973404 -4.05D-05 8.44D-05 3.17D-06 16.5 + d= 0,ls=0.0,diis 4 -2755.4787976027 -2.62D-07 4.80D-06 1.16D-08 16.5 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2755.478797603293 - One electron energy = -3828.974553846299 - Coulomb energy = 1171.192328781621 - Exchange-Corr. energy = -97.696572538615 + Total DFT energy = -2755.478797602718 + One electron energy = -3828.974551130850 + Coulomb energy = 1171.192325952852 + Exchange-Corr. energy = -97.696572424720 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 35.999999988246 - - Total iterative time = 3.7s + Numeric. integr. density = 35.999999988242 + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-8.463047D+00 - MO Center= 1.2D-16, 3.8D-16, 2.9D-17, r^2= 9.7D-02 + MO Center= 4.1D-16, 6.9D-16, -4.2D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.837458 1 Kr py 11 -0.702390 1 Kr pz - 7 -0.345846 1 Kr py 8 0.290067 1 Kr pz - + 10 1.015045 1 Kr py 7 -0.419185 1 Kr py + 11 -0.400765 1 Kr pz 8 0.165504 1 Kr pz + Vector 9 Occ=2.000000D+00 E=-8.463047D+00 - MO Center= 5.4D-16, 3.3D-17, 2.0D-16, r^2= 9.7D-02 + MO Center= 1.1D-15, 6.3D-16, 1.4D-15, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.020983 1 Kr px 6 -0.421636 1 Kr px - 11 -0.278053 1 Kr pz 10 -0.276049 1 Kr py - + 11 0.869468 1 Kr pz 9 0.590450 1 Kr px + 8 -0.359065 1 Kr pz 10 0.302186 1 Kr py + 6 -0.243839 1 Kr px + Vector 10 Occ=2.000000D+00 E=-3.938018D+00 - MO Center= -9.9D-17, -1.8D-18, -2.3D-16, r^2= 1.1D-01 + MO Center= -2.1D-16, 8.9D-19, -3.3D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.722950 1 Kr dxz - + 20 1.116046 1 Kr dxz 23 0.708863 1 Kr dzz + 18 -0.585117 1 Kr dxx + Vector 11 Occ=2.000000D+00 E=-3.938018D+00 - MO Center= 6.7D-18, -3.3D-16, -3.3D-17, r^2= 1.1D-01 + MO Center= -1.9D-16, -4.6D-18, -9.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.722726 1 Kr dyz - + 20 1.311718 1 Kr dxz 23 -0.617385 1 Kr dzz + 18 0.470921 1 Kr dxx + Vector 12 Occ=2.000000D+00 E=-3.938018D+00 - MO Center= -2.1D-16, -2.0D-16, -3.4D-18, r^2= 1.1D-01 + MO Center= -3.3D-17, -2.4D-16, -5.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.721782 1 Kr dxy - + 22 1.374405 1 Kr dyz 21 -0.594041 1 Kr dyy + 18 0.370910 1 Kr dxx 23 0.223132 1 Kr dzz + Vector 13 Occ=2.000000D+00 E=-3.938018D+00 - MO Center= -9.5D-17, -3.1D-16, -3.0D-17, r^2= 1.1D-01 + MO Center= -5.5D-17, -2.6D-16, -1.1D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.985093 1 Kr dyy 18 -0.604595 1 Kr dxx - 23 -0.380498 1 Kr dzz - + 22 1.028710 1 Kr dyz 21 0.764087 1 Kr dyy + 18 -0.526377 1 Kr dxx 19 -0.274816 1 Kr dxy + 23 -0.237710 1 Kr dzz + Vector 14 Occ=2.000000D+00 E=-3.938018D+00 - MO Center= -1.2D-16, 9.4D-18, -2.5D-16, r^2= 1.1D-01 + MO Center= -3.8D-16, -1.7D-16, -3.5D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.919490 1 Kr dzz 18 -0.789175 1 Kr dxx - + 19 1.700452 1 Kr dxy + Vector 15 Occ=2.000000D+00 E=-1.226759D+00 - MO Center= -2.5D-15, -2.0D-15, -2.2D-15, r^2= 8.4D-01 + MO Center= -1.6D-15, -1.6D-15, -1.9D-15, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.651340 1 Kr s 3 0.472381 1 Kr s 5 -0.438135 1 Kr s 2 0.165691 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-5.929635D-01 - MO Center= 1.4D-15, 8.6D-15, 7.0D-15, r^2= 1.2D+00 + MO Center= -6.0D-16, 8.2D-16, 1.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.686236 1 Kr py 14 0.563910 1 Kr pz - 10 0.315219 1 Kr py 11 0.259030 1 Kr pz - 16 0.197648 1 Kr py 17 0.162416 1 Kr pz - + 12 0.632337 1 Kr px 14 -0.592191 1 Kr pz + 9 0.290461 1 Kr px 11 -0.272020 1 Kr pz + 13 -0.217426 1 Kr py 15 0.182124 1 Kr px + 17 -0.170561 1 Kr pz + Vector 17 Occ=2.000000D+00 E=-5.929635D-01 - MO Center= 2.6D-15, -2.1D-15, 2.3D-15, r^2= 1.2D+00 + MO Center= 3.6D-15, -1.6D-15, 5.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -0.566597 1 Kr pz 13 0.526943 1 Kr py - 12 -0.446221 1 Kr px 11 -0.260264 1 Kr pz - 10 0.242049 1 Kr py 9 -0.204969 1 Kr px - 17 -0.163190 1 Kr pz 16 0.151769 1 Kr py - + 14 0.651832 1 Kr pz 12 0.481132 1 Kr px + 13 -0.376087 1 Kr py 11 0.299416 1 Kr pz + 9 0.221006 1 Kr px 17 0.187739 1 Kr pz + 10 -0.172754 1 Kr py + Vector 18 Occ=2.000000D+00 E=-5.929635D-01 - MO Center= 3.7D-15, 1.4D-15, -1.8D-15, r^2= 1.2D+00 + MO Center= 5.0D-15, 9.1D-15, 2.2D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.767985 1 Kr px 14 -0.398481 1 Kr pz - 9 0.352770 1 Kr px 13 0.221870 1 Kr py - 15 0.221193 1 Kr px 11 -0.183040 1 Kr pz - + 13 0.780448 1 Kr py 12 0.408015 1 Kr px + 10 0.358495 1 Kr py 16 0.224783 1 Kr py + 9 0.187420 1 Kr px + Vector 19 Occ=0.000000D+00 E= 3.896551D-01 - MO Center= 3.4D-14, 3.1D-14, -1.9D-13, r^2= 3.6D+00 + MO Center= 8.2D-15, -8.7D-14, 3.3D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.239211 1 Kr pz 14 -1.067646 1 Kr pz - 11 -0.346532 1 Kr pz 15 -0.219498 1 Kr px - 16 -0.198391 1 Kr py 12 0.189109 1 Kr px - 13 0.170924 1 Kr py - + 16 1.186799 1 Kr py 13 -1.022491 1 Kr py + 17 -0.450249 1 Kr pz 14 0.387913 1 Kr pz + 10 -0.331876 1 Kr py + Vector 20 Occ=0.000000D+00 E= 3.896551D-01 - MO Center= -9.0D-14, 6.4D-14, -5.6D-15, r^2= 3.6D+00 + MO Center= -3.3D-13, -1.2D-13, -2.4D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.037652 1 Kr px 12 -0.893992 1 Kr px - 16 -0.736285 1 Kr py 13 0.634348 1 Kr py - 9 -0.290168 1 Kr px 10 0.205894 1 Kr py - + 15 0.982552 1 Kr px 12 -0.846521 1 Kr px + 17 0.724117 1 Kr pz 14 -0.623865 1 Kr pz + 16 0.365277 1 Kr py 13 -0.314705 1 Kr py + 9 -0.274761 1 Kr px 11 -0.202492 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 3.896551D-01 - MO Center= -2.8D-13, -4.1D-13, -1.1D-13, r^2= 3.6D+00 + MO Center= 7.4D-14, -2.6D-14, -8.8D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.020641 1 Kr py 13 -0.879337 1 Kr py - 15 0.705890 1 Kr px 12 -0.608162 1 Kr px - 17 0.288431 1 Kr pz 10 -0.285412 1 Kr py - 14 -0.248499 1 Kr pz 9 -0.197395 1 Kr px - + 17 0.946632 1 Kr pz 14 -0.815574 1 Kr pz + 15 -0.803621 1 Kr px 12 0.692363 1 Kr px + 16 0.285065 1 Kr py 11 -0.264716 1 Kr pz + 13 -0.245599 1 Kr py 9 0.224724 1 Kr px + Vector 22 Occ=0.000000D+00 E= 3.973716D-01 - MO Center= 3.3D-13, 3.1D-13, 3.1D-13, r^2= 2.8D+00 + MO Center= 2.4D-13, 2.3D-13, 2.9D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.638627 1 Kr s 4 1.893121 1 Kr s 24 -0.755307 1 Kr dxx 27 -0.755307 1 Kr dyy 29 -0.755307 1 Kr dzz 3 -0.327191 1 Kr s 2 0.187676 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.409663D-01 - MO Center= -8.3D-16, -6.3D-16, -2.7D-16, r^2= 1.2D+00 + MO Center= -1.3D-15, -5.2D-16, 2.7D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.655519 1 Kr dxy 28 0.604711 1 Kr dyz - 19 -0.359737 1 Kr dxy - + 24 1.011210 1 Kr dxx 27 -0.612594 1 Kr dyy + 29 -0.398616 1 Kr dzz 18 -0.219731 1 Kr dxx + Vector 24 Occ=0.000000D+00 E= 6.409663D-01 - MO Center= -1.1D-16, 2.3D-17, -8.0D-16, r^2= 1.2D+00 + MO Center= -6.6D-16, -8.6D-16, 5.6D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.691531 1 Kr dxz 28 0.490452 1 Kr dyz - 20 -0.367562 1 Kr dxz - + 25 1.707774 1 Kr dxy 19 -0.371092 1 Kr dxy + 29 0.224024 1 Kr dzz 27 -0.216511 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 6.409663D-01 - MO Center= 1.5D-16, -7.1D-16, 1.7D-16, r^2= 1.2D+00 + MO Center= -3.2D-16, -1.2D-15, -1.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.577020 1 Kr dyz 25 -0.606901 1 Kr dxy - 26 -0.491746 1 Kr dxz 22 -0.342679 1 Kr dyz - + 29 0.907747 1 Kr dzz 27 -0.783595 1 Kr dyy + 25 -0.440840 1 Kr dxy 23 -0.197249 1 Kr dzz + 21 0.170272 1 Kr dyy + Vector 26 Occ=0.000000D+00 E= 6.409663D-01 - MO Center= -1.2D-16, -1.3D-15, -3.3D-16, r^2= 1.2D+00 + MO Center= -1.4D-16, -8.7D-16, -8.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.007066 1 Kr dyy 24 -0.615756 1 Kr dxx - 29 -0.391310 1 Kr dzz 21 -0.218831 1 Kr dyy - + 28 1.744134 1 Kr dyz 22 -0.378993 1 Kr dyz + 26 0.238129 1 Kr dxz + Vector 27 Occ=0.000000D+00 E= 6.409663D-01 - MO Center= -4.7D-16, 1.5D-16, 7.3D-16, r^2= 1.2D+00 + MO Center= -7.9D-16, 9.8D-17, -2.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.940726 1 Kr dzz 24 -0.808299 1 Kr dxx - 23 -0.204416 1 Kr dzz 18 0.175640 1 Kr dxx - + 26 1.747901 1 Kr dxz 20 -0.379811 1 Kr dxz + 28 -0.237536 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 2.032580D+00 - MO Center= -4.2D-16, -3.9D-16, -4.0D-16, r^2= 1.7D+00 + MO Center= -3.4D-16, -3.1D-16, -3.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.952123 1 Kr s 24 -1.955834 1 Kr dxx 27 -1.955834 1 Kr dyy 29 -1.955834 1 Kr dzz 3 -0.925418 1 Kr s 4 -0.573278 1 Kr s 2 -0.165397 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.95E-4 1.96E-4 1.97E-4 4.93E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.22E-2 6.30E-2 6.42E-2 6.42E-2 6.43E-2 6.43E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.15 0.15 0.15 0.15 0.15 0.15 3.74E-2 0.0 0.0 0.0 +dft:xcrho 32 40 44 1.20E-2 1.40E-2 1.70E-2 1.24E-2 1.29E-2 1.35E-2 3.06E-4 0.0 0.0 0.0 +dft:tabcd 32 40 44 6.00E-3 8.25E-3 1.10E-2 8.79E-3 9.00E-3 9.43E-3 2.14E-4 0.0 0.0 0.0 +dft:ebf 32 40 44 1.00E-2 1.12E-2 1.30E-2 8.60E-3 8.91E-3 9.25E-3 2.10E-4 0.0 0.0 0.0 +dft:excf 32 40 44 3.00E-3 5.50E-3 8.00E-3 6.76E-3 6.91E-3 7.13E-3 1.62E-4 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 0.0 0.0 6.83E-4 6.84E-4 6.86E-4 1.37E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.08E-5 3.21E-5 3.41E-5 8.52E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 0.0 0.0 0.0 5.09E-4 5.09E-4 5.10E-4 1.27E-4 0.0 0.0 0.0 +dft:diis 4 4 4 0.0 0.0 0.0 1.71E-3 1.72E-3 1.72E-3 4.29E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.15 0.15 0.15 0.15 0.15 0.15 3.75E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 1.00E-3 1.50E-3 2.00E-3 1.29E-3 1.33E-3 1.35E-3 4.09E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.00E-3 3.00E-3 3.72E-3 3.74E-3 3.74E-3 3.74E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.21 0.22 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 +dft:total 1 1 1 0.23 0.23 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.26D+02 + with a timing overhead of 9.04D-05s - Task times cpu: 4.3s wall: 4.3s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 T F F F F 1.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -11654,12 +16004,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN II Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -11671,7 +16021,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11686,7 +16036,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11695,18 +16045,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN2 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -11715,211 +16059,324 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 16.6 + Time prior to 1st pass: 16.6 - Time after variat. SCF: 160.0 - Time prior to 1st pass: 160.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2754.7211363328 -2.75D+03 4.52D-03 7.02D-03 160.9 - d= 0,ls=0.0,diis 2 -2754.7220644195 -9.28D-04 6.61D-04 4.61D-04 161.9 - d= 0,ls=0.0,diis 3 -2754.7220984803 -3.41D-05 7.52D-05 2.37D-06 162.8 - d= 0,ls=0.0,diis 4 -2754.7220986761 -1.96D-07 4.08D-06 8.54D-09 163.7 + d= 0,ls=0.0,diis 1 -2754.7211362313 -2.75D+03 4.52D-03 7.02D-03 16.7 + d= 0,ls=0.0,diis 2 -2754.7220643306 -9.28D-04 6.61D-04 4.61D-04 16.7 + d= 0,ls=0.0,diis 3 -2754.7220984798 -3.41D-05 7.52D-05 2.37D-06 16.7 + d= 0,ls=0.0,diis 4 -2754.7220986756 -1.96D-07 4.09D-06 8.53D-09 16.8 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2754.722098676085 - One electron energy = -3828.872658002538 - Coulomb energy = 1171.086148355648 - Exchange-Corr. energy = -96.935589029195 + Total DFT energy = -2754.722098675576 + One electron energy = -3828.872656870896 + Coulomb energy = 1171.086147177238 + Exchange-Corr. energy = -96.935588981917 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 35.999999988104 - - Total iterative time = 3.7s + Numeric. integr. density = 35.999999988100 + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-8.444353D+00 - MO Center= 1.1D-15, 6.2D-16, 4.3D-16, r^2= 9.7D-02 + MO Center= 3.3D-16, 2.2D-16, 5.2D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.001522 1 Kr px 6 -0.413602 1 Kr px - 10 0.408413 1 Kr py 7 -0.168664 1 Kr py - 11 0.161405 1 Kr pz - + 10 0.844358 1 Kr py 11 -0.667474 1 Kr pz + 7 -0.348697 1 Kr py 8 0.275649 1 Kr pz + 9 -0.193490 1 Kr px + Vector 9 Occ=2.000000D+00 E=-8.444353D+00 - MO Center= 1.5D-16, 3.6D-16, 1.7D-16, r^2= 9.7D-02 + MO Center= 9.3D-16, 1.0D-15, 9.5D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.013486 1 Kr py 7 -0.418543 1 Kr py - 9 -0.395267 1 Kr px 6 0.163235 1 Kr px - + 10 0.645110 1 Kr py 11 0.639578 1 Kr pz + 9 0.608829 1 Kr px 7 -0.266413 1 Kr py + 8 -0.264129 1 Kr pz 6 -0.251430 1 Kr px + Vector 10 Occ=2.000000D+00 E=-3.919390D+00 - MO Center= -1.4D-16, -1.8D-17, -2.4D-16, r^2= 1.1D-01 + MO Center= -9.5D-17, -2.3D-16, -1.6D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.713025 1 Kr dxz 22 0.190126 1 Kr dyz - + 21 0.963517 1 Kr dyy 23 -0.609191 1 Kr dzz + 18 -0.354326 1 Kr dxx 20 -0.305140 1 Kr dxz + Vector 11 Occ=2.000000D+00 E=-3.919390D+00 - MO Center= -2.0D-16, -1.9D-16, -1.2D-16, r^2= 1.1D-01 + MO Center= -6.5D-17, -2.5D-17, -2.1D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.450415 1 Kr dxy 22 0.923699 1 Kr dyz - + 20 0.998300 1 Kr dxz 22 -0.649492 1 Kr dyz + 18 0.624824 1 Kr dxx 23 -0.582457 1 Kr dzz + 19 -0.299894 1 Kr dxy + Vector 12 Occ=2.000000D+00 E=-3.919390D+00 - MO Center= 4.2D-17, 3.3D-18, -6.5D-17, r^2= 1.1D-01 + MO Center= -8.6D-17, 2.8D-18, -7.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.442349 1 Kr dyz 19 -0.931088 1 Kr dxy - + 22 1.181805 1 Kr dyz 18 0.572698 1 Kr dxx + 23 -0.508257 1 Kr dzz 19 0.481951 1 Kr dxy + 20 -0.401782 1 Kr dxz + Vector 13 Occ=2.000000D+00 E=-3.919390D+00 - MO Center= 8.6D-19, -1.4D-16, -1.5D-16, r^2= 1.1D-01 + MO Center= -1.4D-16, -1.4D-16, 5.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.888243 1 Kr dyy 23 -0.832242 1 Kr dzz - + 19 1.244733 1 Kr dxy 22 -0.977194 1 Kr dyz + 20 -0.602839 1 Kr dxz 18 0.185658 1 Kr dxx + Vector 14 Occ=2.000000D+00 E=-3.919390D+00 - MO Center= -3.3D-16, -9.4D-17, -3.5D-17, r^2= 1.1D-01 + MO Center= -2.5D-16, -2.4D-16, -2.3D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.993577 1 Kr dxx 23 -0.545222 1 Kr dzz - 21 -0.448355 1 Kr dyy - + 20 1.164789 1 Kr dxz 19 1.045223 1 Kr dxy + 22 0.420683 1 Kr dyz 18 -0.334704 1 Kr dxx + 21 0.214817 1 Kr dyy + Vector 15 Occ=2.000000D+00 E=-1.208415D+00 - MO Center= -1.5D-15, -1.7D-15, -1.9D-15, r^2= 8.4D-01 + MO Center= -2.6D-15, -1.6D-15, -2.1D-15, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650584 1 Kr s 3 0.472531 1 Kr s 5 -0.439622 1 Kr s 2 0.165623 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-5.748783D-01 - MO Center= 2.7D-16, 8.2D-16, 8.6D-16, r^2= 1.2D+00 + MO Center= -2.1D-15, 1.5D-15, 5.2D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.714378 1 Kr py 12 -0.510425 1 Kr px - 10 0.328305 1 Kr py 9 -0.234575 1 Kr px - 16 0.207311 1 Kr py 14 -0.156676 1 Kr pz - + 14 0.765313 1 Kr pz 11 0.351713 1 Kr pz + 13 0.353231 1 Kr py 12 -0.291444 1 Kr px + 17 0.222093 1 Kr pz 10 0.162334 1 Kr py + Vector 17 Occ=2.000000D+00 E=-5.748783D-01 - MO Center= 6.1D-15, 6.0D-15, 7.0D-15, r^2= 1.2D+00 + MO Center= 8.6D-15, 1.1D-15, 3.2D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.577384 1 Kr pz 12 0.486780 1 Kr px - 13 0.474436 1 Kr py 11 0.265347 1 Kr pz - 9 0.223708 1 Kr px 10 0.218036 1 Kr py - 17 0.167556 1 Kr pz - + 12 0.841524 1 Kr px 9 0.386737 1 Kr px + 14 0.285515 1 Kr pz 15 0.244209 1 Kr px + Vector 18 Occ=2.000000D+00 E=-5.748783D-01 - MO Center= -1.2D-15, 1.2D-15, -6.0D-16, r^2= 1.2D+00 + MO Center= 1.5D-16, 7.2D-15, -6.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.661436 1 Kr pz 12 -0.545829 1 Kr px - 11 0.303974 1 Kr pz 9 -0.250845 1 Kr px - 13 -0.244930 1 Kr py 17 0.191947 1 Kr pz - 15 -0.158399 1 Kr px - + 13 0.815420 1 Kr py 10 0.374741 1 Kr py + 14 -0.358041 1 Kr pz 16 0.236634 1 Kr py + 11 -0.164544 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 4.056689D-01 - MO Center= -2.1D-13, -1.1D-14, 2.7D-14, r^2= 3.6D+00 + MO Center= -1.4D-14, -2.9D-13, -3.8D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.263593 1 Kr px 12 -1.090005 1 Kr px - 9 -0.353947 1 Kr px - + 16 1.261095 1 Kr py 13 -1.087851 1 Kr py + 10 -0.353247 1 Kr py 17 0.167209 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 4.056689D-01 - MO Center= 1.1D-14, -2.5D-13, -1.6D-14, r^2= 3.6D+00 + MO Center= -3.2D-13, 2.1D-14, -3.5D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.269971 1 Kr py 13 -1.095507 1 Kr py - 10 -0.355733 1 Kr py - + 15 1.263522 1 Kr px 12 -1.089945 1 Kr px + 9 -0.353927 1 Kr px + Vector 21 Occ=0.000000D+00 E= 4.056689D-01 - MO Center= -3.7D-14, 1.7D-14, -3.0D-13, r^2= 3.6D+00 + MO Center= 2.5D-14, 2.7D-14, -2.1D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.262704 1 Kr pz 14 -1.089239 1 Kr pz - 11 -0.353698 1 Kr pz 15 0.150329 1 Kr px - + 17 1.255103 1 Kr pz 14 -1.082682 1 Kr pz + 11 -0.351569 1 Kr pz 16 -0.158950 1 Kr py + Vector 22 Occ=0.000000D+00 E= 4.140703D-01 - MO Center= 2.3D-13, 2.4D-13, 2.8D-13, r^2= 2.8D+00 + MO Center= 3.0D-13, 2.3D-13, 2.8D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.640423 1 Kr s 4 1.893057 1 Kr s 24 -0.756296 1 Kr dxx 27 -0.756296 1 Kr dyy 29 -0.756296 1 Kr dzz 3 -0.327280 1 Kr s 2 0.187640 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.589810D-01 - MO Center= -9.0D-16, -6.7D-16, 6.8D-17, r^2= 1.2D+00 + MO Center= 1.7D-15, -3.5D-15, 7.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.756867 1 Kr dxy 19 -0.381793 1 Kr dxy - 26 -0.173335 1 Kr dxz - + 24 0.941221 1 Kr dxx 27 -0.808600 1 Kr dyy + 18 -0.204541 1 Kr dxx 21 0.175720 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 6.589810D-01 - MO Center= -1.4D-16, -8.8D-16, -2.6D-16, r^2= 1.2D+00 + MO Center= -2.4D-16, -4.8D-16, -2.2D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.746240 1 Kr dyz 22 -0.379483 1 Kr dyz - 26 0.254735 1 Kr dxz - + 29 1.008534 1 Kr dzz 27 -0.618595 1 Kr dyy + 24 -0.389940 1 Kr dxx 23 -0.219169 1 Kr dzz + Vector 25 Occ=0.000000D+00 E= 6.589810D-01 - MO Center= 1.8D-15, -6.2D-16, -3.9D-15, r^2= 1.2D+00 + MO Center= -4.4D-16, 1.3D-16, -3.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.738327 1 Kr dxz 20 -0.377764 1 Kr dxz - 28 -0.256742 1 Kr dyz 25 0.170660 1 Kr dxy - + 26 1.617639 1 Kr dxz 25 -0.593140 1 Kr dxy + 28 -0.382585 1 Kr dyz 20 -0.351536 1 Kr dxz + Vector 26 Occ=0.000000D+00 E= 6.589810D-01 - MO Center= 2.7D-16, -2.4D-16, 5.3D-16, r^2= 1.2D+00 + MO Center= -8.2D-16, -7.4D-16, -5.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.994451 1 Kr dxx 27 -0.689740 1 Kr dyy - 29 -0.304711 1 Kr dzz 18 -0.216109 1 Kr dxx - + 25 1.230249 1 Kr dxy 28 1.054094 1 Kr dyz + 26 0.701071 1 Kr dxz 19 -0.267351 1 Kr dxy + 22 -0.229070 1 Kr dyz 20 -0.152353 1 Kr dxz + Vector 27 Occ=0.000000D+00 E= 6.589810D-01 - MO Center= -1.6D-17, 1.9D-16, 4.3D-16, r^2= 1.2D+00 + MO Center= -9.3D-17, -4.9D-16, 8.9D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.972660 1 Kr dzz 27 -0.750246 1 Kr dyy - 24 -0.222414 1 Kr dxx 23 -0.211373 1 Kr dzz - 21 0.163039 1 Kr dyy - + 28 1.359721 1 Kr dyz 25 -1.117009 1 Kr dxy + 22 -0.295487 1 Kr dyz 19 0.242742 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 2.050117D+00 - MO Center= -2.8D-16, -2.9D-16, -2.7D-16, r^2= 1.7D+00 + MO Center= -3.3D-16, -2.7D-16, -2.9D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.950361 1 Kr s 24 -1.955484 1 Kr dxx 27 -1.955484 1 Kr dyy 29 -1.955484 1 Kr dzz 3 -0.925090 1 Kr s 4 -0.574250 1 Kr s 2 -0.165518 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.96E-4 1.98E-4 1.99E-4 4.98E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.15E-2 6.30E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.15 0.15 0.15 0.15 0.15 0.15 3.85E-2 0.0 0.0 0.0 +dft:xcrho 36 40 44 1.10E-2 1.27E-2 1.40E-2 1.26E-2 1.29E-2 1.34E-2 3.05E-4 0.0 0.0 0.0 +dft:tabcd 36 40 44 7.00E-3 9.00E-3 1.10E-2 8.70E-3 9.01E-3 9.41E-3 2.14E-4 0.0 0.0 0.0 +dft:ebf 36 40 44 7.00E-3 8.50E-3 9.00E-3 8.55E-3 8.87E-3 9.18E-3 2.09E-4 0.0 0.0 0.0 +dft:excf 36 40 44 1.00E-2 1.12E-2 1.30E-2 1.12E-2 1.16E-2 1.20E-2 2.73E-4 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 0.0 0.0 6.69E-4 6.71E-4 6.73E-4 1.35E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 4.53E-5 4.68E-5 4.84E-5 1.21E-5 0.0 0.0 0.0 +dft:bld12 4 4 4 0.0 0.0 0.0 5.07E-4 5.07E-4 5.08E-4 1.27E-4 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.75E-3 3.00E-3 1.73E-3 1.73E-3 1.73E-3 4.32E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.15 0.15 0.15 0.15 0.15 0.15 3.86E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 0.0 7.50E-4 1.00E-3 1.29E-3 1.33E-3 1.35E-3 4.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.75E-3 3.00E-3 3.71E-3 3.73E-3 3.73E-3 3.73E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.22 0.22 0.22 0.23 0.23 0.23 0.23 0.0 0.0 0.0 +dft:total 1 1 1 0.23 0.23 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.26D+02 + with a timing overhead of 1.13D-04s - Task times cpu: 4.3s wall: 4.3s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 T F F F F 1.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -11937,12 +16394,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN III Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -11954,7 +16411,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11969,7 +16426,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11978,18 +16435,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN3 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -11998,211 +16449,325 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 16.9 + Time prior to 1st pass: 16.9 - Time after variat. SCF: 164.3 - Time prior to 1st pass: 164.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2754.7211363328 -2.75D+03 4.52D-03 7.02D-03 165.3 - d= 0,ls=0.0,diis 2 -2754.7220644195 -9.28D-04 6.61D-04 4.61D-04 166.2 - d= 0,ls=0.0,diis 3 -2754.7220984803 -3.41D-05 7.52D-05 2.37D-06 167.1 - d= 0,ls=0.0,diis 4 -2754.7220986761 -1.96D-07 4.08D-06 8.54D-09 168.0 + d= 0,ls=0.0,diis 1 -2754.7211362313 -2.75D+03 4.52D-03 7.02D-03 16.9 + d= 0,ls=0.0,diis 2 -2754.7220643306 -9.28D-04 6.61D-04 4.61D-04 16.9 + d= 0,ls=0.0,diis 3 -2754.7220984798 -3.41D-05 7.52D-05 2.37D-06 17.0 + d= 0,ls=0.0,diis 4 -2754.7220986756 -1.96D-07 4.09D-06 8.53D-09 17.0 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2754.722098676085 - One electron energy = -3828.872658002538 - Coulomb energy = 1171.086148355648 - Exchange-Corr. energy = -96.935589029195 + Total DFT energy = -2754.722098675571 + One electron energy = -3828.872656870892 + Coulomb energy = 1171.086147177238 + Exchange-Corr. energy = -96.935588981917 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 35.999999988104 - - Total iterative time = 3.7s + Numeric. integr. density = 35.999999988100 + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-8.444353D+00 - MO Center= 1.1D-15, 6.2D-16, 4.3D-16, r^2= 9.7D-02 + MO Center= 1.0D-15, 1.1D-15, 7.0D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.001522 1 Kr px 6 -0.413602 1 Kr px - 10 0.408413 1 Kr py 7 -0.168664 1 Kr py - 11 0.161405 1 Kr pz - + 10 0.739060 1 Kr py 9 0.618468 1 Kr px + 11 0.516902 1 Kr pz 7 -0.305212 1 Kr py + 6 -0.255411 1 Kr px 8 -0.213467 1 Kr pz + Vector 9 Occ=2.000000D+00 E=-8.444353D+00 - MO Center= 1.5D-16, 3.6D-16, 1.7D-16, r^2= 9.7D-02 + MO Center= 3.1D-16, 1.2D-16, 3.3D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.013486 1 Kr py 7 -0.418543 1 Kr py - 9 -0.395267 1 Kr px 6 0.163235 1 Kr px - + 11 0.821472 1 Kr pz 10 -0.704863 1 Kr py + 8 -0.339246 1 Kr pz 7 0.291090 1 Kr py + 9 0.155732 1 Kr px + Vector 10 Occ=2.000000D+00 E=-3.919390D+00 - MO Center= -1.4D-16, -1.8D-17, -2.4D-16, r^2= 1.1D-01 + MO Center= -2.3D-16, -2.9D-17, -1.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.713025 1 Kr dxz 22 0.190126 1 Kr dyz - + 18 0.988918 1 Kr dxx 23 -0.505759 1 Kr dzz + 21 -0.483159 1 Kr dyy 19 0.152179 1 Kr dxy + Vector 11 Occ=2.000000D+00 E=-3.919390D+00 - MO Center= -2.0D-16, -1.9D-16, -1.2D-16, r^2= 1.1D-01 + MO Center= 2.4D-17, -2.0D-16, -1.1D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.450415 1 Kr dxy 22 0.923699 1 Kr dyz - + 21 0.841016 1 Kr dyy 23 -0.832270 1 Kr dzz + 20 0.413225 1 Kr dxz + Vector 12 Occ=2.000000D+00 E=-3.919390D+00 - MO Center= 4.2D-17, 3.3D-18, -6.5D-17, r^2= 1.1D-01 + MO Center= -3.9D-17, -1.8D-17, -2.1D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.442349 1 Kr dyz 19 -0.931088 1 Kr dxy - + 22 1.558910 1 Kr dyz 20 -0.655666 1 Kr dxz + 19 0.253879 1 Kr dxy + Vector 13 Occ=2.000000D+00 E=-3.919390D+00 - MO Center= 8.6D-19, -1.4D-16, -1.5D-16, r^2= 1.1D-01 + MO Center= -3.2D-16, -1.3D-16, -1.3D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.888243 1 Kr dyy 23 -0.832242 1 Kr dzz - + 20 1.436659 1 Kr dxz 22 0.726445 1 Kr dyz + 19 -0.509258 1 Kr dxy 21 -0.181481 1 Kr dyy + 23 0.163932 1 Kr dzz + Vector 14 Occ=2.000000D+00 E=-3.919390D+00 - MO Center= -3.3D-16, -9.4D-17, -3.5D-17, r^2= 1.1D-01 + MO Center= -1.7D-16, -3.0D-16, -1.0D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.993577 1 Kr dxx 23 -0.545222 1 Kr dzz - 21 -0.448355 1 Kr dyy - + 19 1.619868 1 Kr dxy 20 0.552734 1 Kr dxz + Vector 15 Occ=2.000000D+00 E=-1.208415D+00 - MO Center= -1.5D-15, -1.7D-15, -1.9D-15, r^2= 8.4D-01 + MO Center= -1.5D-15, -1.4D-15, -1.9D-15, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650584 1 Kr s 3 0.472531 1 Kr s 5 -0.439622 1 Kr s 2 0.165623 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-5.748783D-01 - MO Center= 2.7D-16, 8.2D-16, 8.6D-16, r^2= 1.2D+00 + MO Center= 1.0D-15, 3.4D-15, 8.2D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.714378 1 Kr py 12 -0.510425 1 Kr px - 10 0.328305 1 Kr py 9 -0.234575 1 Kr px - 16 0.207311 1 Kr py 14 -0.156676 1 Kr pz - + 14 0.828483 1 Kr pz 11 0.380744 1 Kr pz + 13 0.327395 1 Kr py 17 0.240424 1 Kr pz + 10 0.150460 1 Kr py + Vector 17 Occ=2.000000D+00 E=-5.748783D-01 - MO Center= 6.1D-15, 6.0D-15, 7.0D-15, r^2= 1.2D+00 + MO Center= 5.7D-15, 2.0D-16, 2.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.577384 1 Kr pz 12 0.486780 1 Kr px - 13 0.474436 1 Kr py 11 0.265347 1 Kr pz - 9 0.223708 1 Kr px 10 0.218036 1 Kr py - 17 0.167556 1 Kr pz - + 12 0.890373 1 Kr px 9 0.409186 1 Kr px + 15 0.258385 1 Kr px + Vector 18 Occ=2.000000D+00 E=-5.748783D-01 - MO Center= -1.2D-15, 1.2D-15, -6.0D-16, r^2= 1.2D+00 + MO Center= 8.1D-16, 3.7D-15, -2.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.661436 1 Kr pz 12 -0.545829 1 Kr px - 11 0.303974 1 Kr pz 9 -0.250845 1 Kr px - 13 -0.244930 1 Kr py 17 0.191947 1 Kr pz - 15 -0.158399 1 Kr px - + 13 0.828519 1 Kr py 10 0.380761 1 Kr py + 14 -0.328883 1 Kr pz 16 0.240435 1 Kr py + 11 -0.151144 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 4.056689D-01 - MO Center= -2.1D-13, -1.1D-14, 2.7D-14, r^2= 3.6D+00 + MO Center= -7.3D-14, 7.3D-15, -2.9D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.263593 1 Kr px 12 -1.090005 1 Kr px - 9 -0.353947 1 Kr px - + 17 1.234119 1 Kr pz 14 -1.064581 1 Kr pz + 11 -0.345691 1 Kr pz 15 0.313589 1 Kr px + 12 -0.270510 1 Kr px + Vector 20 Occ=0.000000D+00 E= 4.056689D-01 - MO Center= 1.1D-14, -2.5D-13, -1.6D-14, r^2= 3.6D+00 + MO Center= 2.7D-14, -3.4D-14, -7.7D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.269971 1 Kr py 13 -1.095507 1 Kr py - 10 -0.355733 1 Kr py - + 16 0.971970 1 Kr py 13 -0.838445 1 Kr py + 15 -0.791589 1 Kr px 12 0.682844 1 Kr px + 10 -0.272260 1 Kr py 17 0.225917 1 Kr pz + 9 0.221733 1 Kr px 14 -0.194881 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 4.056689D-01 - MO Center= -3.7D-14, 1.7D-14, -3.0D-13, r^2= 3.6D+00 + MO Center= -2.1D-13, -1.8D-13, 5.0D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.262704 1 Kr pz 14 -1.089239 1 Kr pz - 11 -0.353698 1 Kr pz 15 0.150329 1 Kr px - + 15 0.947325 1 Kr px 16 0.822595 1 Kr py + 12 -0.817186 1 Kr px 13 -0.709590 1 Kr py + 9 -0.265357 1 Kr px 10 -0.230418 1 Kr py + 17 -0.219748 1 Kr pz 14 0.189560 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 4.140703D-01 - MO Center= 2.3D-13, 2.4D-13, 2.8D-13, r^2= 2.8D+00 + MO Center= 2.5D-13, 2.1D-13, 2.4D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.640423 1 Kr s 4 1.893057 1 Kr s 24 -0.756296 1 Kr dxx 27 -0.756296 1 Kr dyy 29 -0.756296 1 Kr dzz 3 -0.327280 1 Kr s 2 0.187640 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.589810D-01 - MO Center= -9.0D-16, -6.7D-16, 6.8D-17, r^2= 1.2D+00 + MO Center= -9.0D-16, -2.0D-16, 1.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.756867 1 Kr dxy 19 -0.381793 1 Kr dxy - 26 -0.173335 1 Kr dxz - + 25 1.404917 1 Kr dxy 26 -1.064071 1 Kr dxz + 19 -0.305309 1 Kr dxy 20 0.231238 1 Kr dxz + Vector 24 Occ=0.000000D+00 E= 6.589810D-01 - MO Center= -1.4D-16, -8.8D-16, -2.6D-16, r^2= 1.2D+00 + MO Center= -7.3D-16, -5.0D-16, -6.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.746240 1 Kr dyz 22 -0.379483 1 Kr dyz - 26 0.254735 1 Kr dxz - + 26 1.407627 1 Kr dxz 25 1.064736 1 Kr dxy + 20 -0.305898 1 Kr dxz 19 -0.231383 1 Kr dxy + Vector 25 Occ=0.000000D+00 E= 6.589810D-01 - MO Center= 1.8D-15, -6.2D-16, -3.9D-15, r^2= 1.2D+00 + MO Center= -2.2D-16, -5.1D-16, 5.1D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.738327 1 Kr dxz 20 -0.377764 1 Kr dxz - 28 -0.256742 1 Kr dyz 25 0.170660 1 Kr dxy - + 27 0.965554 1 Kr dyy 24 -0.764701 1 Kr dxx + 21 -0.209829 1 Kr dyy 29 -0.200853 1 Kr dzz + 18 0.166180 1 Kr dxx + Vector 26 Occ=0.000000D+00 E= 6.589810D-01 - MO Center= 2.7D-16, -2.4D-16, 5.3D-16, r^2= 1.2D+00 + MO Center= -9.8D-16, -3.4D-16, -2.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.994451 1 Kr dxx 27 -0.689740 1 Kr dyy - 29 -0.304711 1 Kr dzz 18 -0.216109 1 Kr dxx - + 29 0.996310 1 Kr dzz 24 -0.670819 1 Kr dxx + 27 -0.325491 1 Kr dyy 23 -0.216512 1 Kr dzz + Vector 27 Occ=0.000000D+00 E= 6.589810D-01 - MO Center= -1.6D-17, 1.9D-16, 4.3D-16, r^2= 1.2D+00 + MO Center= -1.5D-17, -3.8D-16, -6.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.972660 1 Kr dzz 27 -0.750246 1 Kr dyy - 24 -0.222414 1 Kr dxx 23 -0.211373 1 Kr dzz - 21 0.163039 1 Kr dyy - + 28 1.758549 1 Kr dyz 22 -0.382158 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 2.050117D+00 - MO Center= -2.8D-16, -2.9D-16, -2.7D-16, r^2= 1.7D+00 + MO Center= -2.7D-16, -2.9D-16, -3.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.950361 1 Kr s 24 -1.955484 1 Kr dxx 27 -1.955484 1 Kr dyy 29 -1.955484 1 Kr dzz 3 -0.925090 1 Kr s 4 -0.574250 1 Kr s 2 -0.165518 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 9.99E-4 1.00E-3 1.00E-3 2.12E-4 2.13E-4 2.14E-4 5.35E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.27E-2 6.40E-2 6.39E-2 6.39E-2 6.39E-2 6.39E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.15 0.15 0.15 0.15 0.15 0.15 3.85E-2 0.0 0.0 0.0 +dft:xcrho 32 40 44 1.30E-2 1.45E-2 1.70E-2 1.26E-2 1.29E-2 1.31E-2 2.98E-4 0.0 0.0 0.0 +dft:tabcd 32 40 44 7.00E-3 8.25E-3 1.00E-2 8.87E-3 9.04E-3 9.35E-3 2.13E-4 0.0 0.0 0.0 +dft:ebf 32 40 44 7.00E-3 8.50E-3 1.10E-2 8.77E-3 8.91E-3 9.24E-3 2.10E-4 0.0 0.0 0.0 +dft:excf 32 40 44 1.00E-2 1.12E-2 1.30E-2 1.12E-2 1.16E-2 1.21E-2 2.76E-4 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 0.0 0.0 6.86E-4 6.89E-4 6.89E-4 1.38E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.15E-5 3.28E-5 3.41E-5 8.52E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 9.99E-4 1.00E-3 1.00E-3 5.10E-4 5.10E-4 5.11E-4 1.28E-4 0.0 0.0 0.0 +dft:diis 4 4 4 4.00E-3 4.00E-3 4.00E-3 1.73E-3 1.74E-3 1.74E-3 4.35E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.15 0.15 0.15 0.15 0.15 0.15 3.86E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 2.00E-3 2.00E-3 2.00E-3 1.29E-3 1.33E-3 1.34E-3 4.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 3.76E-3 3.78E-3 3.78E-3 3.78E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.22 0.22 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 +dft:total 1 1 1 0.23 0.23 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.26D+02 + with a timing overhead of 9.04D-05s - Task times cpu: 4.3s wall: 4.3s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 T F F F F 1.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -12220,12 +16785,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN IV Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -12237,7 +16802,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12252,7 +16817,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12261,18 +16826,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN4 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -12281,211 +16840,328 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 17.1 + Time prior to 1st pass: 17.1 - Time after variat. SCF: 168.7 - Time prior to 1st pass: 168.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2754.7211363328 -2.75D+03 4.52D-03 7.02D-03 169.6 - d= 0,ls=0.0,diis 2 -2754.7220644195 -9.28D-04 6.61D-04 4.61D-04 170.5 - d= 0,ls=0.0,diis 3 -2754.7220984803 -3.41D-05 7.52D-05 2.37D-06 171.4 - d= 0,ls=0.0,diis 4 -2754.7220986761 -1.96D-07 4.08D-06 8.54D-09 172.3 + d= 0,ls=0.0,diis 1 -2754.7211362313 -2.75D+03 4.52D-03 7.02D-03 17.1 + d= 0,ls=0.0,diis 2 -2754.7220643306 -9.28D-04 6.61D-04 4.61D-04 17.2 + d= 0,ls=0.0,diis 3 -2754.7220984798 -3.41D-05 7.52D-05 2.37D-06 17.2 + d= 0,ls=0.0,diis 4 -2754.7220986756 -1.96D-07 4.09D-06 8.53D-09 17.3 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2754.722098676085 - One electron energy = -3828.872658002538 - Coulomb energy = 1171.086148355648 - Exchange-Corr. energy = -96.935589029195 + Total DFT energy = -2754.722098675575 + One electron energy = -3828.872656870898 + Coulomb energy = 1171.086147177241 + Exchange-Corr. energy = -96.935588981918 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 35.999999988104 - - Total iterative time = 3.7s + Numeric. integr. density = 35.999999988100 + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-8.444353D+00 - MO Center= 1.1D-15, 6.2D-16, 4.3D-16, r^2= 9.7D-02 + MO Center= 2.4D-16, 1.4D-16, 8.2D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.001522 1 Kr px 6 -0.413602 1 Kr px - 10 0.408413 1 Kr py 7 -0.168664 1 Kr py - 11 0.161405 1 Kr pz - + 10 -0.723804 1 Kr py 9 0.672003 1 Kr px + 11 -0.469489 1 Kr pz 7 0.298912 1 Kr py + 6 -0.277520 1 Kr px 8 0.193886 1 Kr pz + Vector 9 Occ=2.000000D+00 E=-8.444353D+00 - MO Center= 1.5D-16, 3.6D-16, 1.7D-16, r^2= 9.7D-02 + MO Center= 2.5D-16, 1.7D-16, 2.1D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.013486 1 Kr py 7 -0.418543 1 Kr py - 9 -0.395267 1 Kr px 6 0.163235 1 Kr px - + 11 0.854200 1 Kr pz 10 -0.671086 1 Kr py + 8 -0.352762 1 Kr pz 7 0.277141 1 Kr py + Vector 10 Occ=2.000000D+00 E=-3.919390D+00 - MO Center= -1.4D-16, -1.8D-17, -2.4D-16, r^2= 1.1D-01 + MO Center= -1.5D-16, -3.6D-17, -2.4D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.713025 1 Kr dxz 22 0.190126 1 Kr dyz - + 23 0.938593 1 Kr dzz 18 -0.737254 1 Kr dxx + 21 -0.201338 1 Kr dyy 22 0.189605 1 Kr dyz + Vector 11 Occ=2.000000D+00 E=-3.919390D+00 - MO Center= -2.0D-16, -1.9D-16, -1.2D-16, r^2= 1.1D-01 + MO Center= -8.1D-17, -2.5D-16, -5.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.450415 1 Kr dxy 22 0.923699 1 Kr dyz - + 21 0.881357 1 Kr dyy 18 -0.576395 1 Kr dxx + 22 0.503676 1 Kr dyz 20 0.462326 1 Kr dxz + 19 0.315921 1 Kr dxy 23 -0.304962 1 Kr dzz + Vector 12 Occ=2.000000D+00 E=-3.919390D+00 - MO Center= 4.2D-17, 3.3D-18, -6.5D-17, r^2= 1.1D-01 + MO Center= -1.2D-16, -6.4D-17, -2.2D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.442349 1 Kr dyz 19 -0.931088 1 Kr dxy - + 22 1.500296 1 Kr dyz 19 0.381732 1 Kr dxy + 21 -0.357623 1 Kr dyy 18 0.326083 1 Kr dxx + 20 0.322868 1 Kr dxz + Vector 13 Occ=2.000000D+00 E=-3.919390D+00 - MO Center= 8.6D-19, -1.4D-16, -1.5D-16, r^2= 1.1D-01 + MO Center= -2.2D-16, 4.2D-17, -1.1D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.888243 1 Kr dyy 23 -0.832242 1 Kr dzz - + 20 1.563784 1 Kr dxz 19 -0.613259 1 Kr dxy + 22 -0.279539 1 Kr dyz 21 -0.151931 1 Kr dyy + Vector 14 Occ=2.000000D+00 E=-3.919390D+00 - MO Center= -3.3D-16, -9.4D-17, -3.5D-17, r^2= 1.1D-01 + MO Center= -1.5D-16, -1.9D-16, -1.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.993577 1 Kr dxx 23 -0.545222 1 Kr dzz - 21 -0.448355 1 Kr dyy - + 19 1.532454 1 Kr dxy 22 -0.593818 1 Kr dyz + 20 0.451528 1 Kr dxz + Vector 15 Occ=2.000000D+00 E=-1.208415D+00 - MO Center= -1.5D-15, -1.7D-15, -1.9D-15, r^2= 8.4D-01 + MO Center= -1.2D-15, -2.0D-15, -1.7D-15, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650584 1 Kr s 3 0.472531 1 Kr s 5 -0.439622 1 Kr s 2 0.165623 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-5.748783D-01 - MO Center= 2.7D-16, 8.2D-16, 8.6D-16, r^2= 1.2D+00 + MO Center= 6.5D-17, -3.3D-15, 9.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.714378 1 Kr py 12 -0.510425 1 Kr px - 10 0.328305 1 Kr py 9 -0.234575 1 Kr px - 16 0.207311 1 Kr py 14 -0.156676 1 Kr pz - + 14 0.740941 1 Kr pz 13 -0.496028 1 Kr py + 11 0.340512 1 Kr pz 10 -0.227959 1 Kr py + 17 0.215020 1 Kr pz + Vector 17 Occ=2.000000D+00 E=-5.748783D-01 - MO Center= 6.1D-15, 6.0D-15, 7.0D-15, r^2= 1.2D+00 + MO Center= 5.9D-16, 1.9D-17, 3.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.577384 1 Kr pz 12 0.486780 1 Kr px - 13 0.474436 1 Kr py 11 0.265347 1 Kr pz - 9 0.223708 1 Kr px 10 0.218036 1 Kr py - 17 0.167556 1 Kr pz - + 12 0.791737 1 Kr px 9 0.363857 1 Kr px + 13 -0.350494 1 Kr py 15 0.229761 1 Kr px + 14 -0.213830 1 Kr pz 10 -0.161076 1 Kr py + Vector 18 Occ=2.000000D+00 E=-5.748783D-01 - MO Center= -1.2D-15, 1.2D-15, -6.0D-16, r^2= 1.2D+00 + MO Center= 5.2D-15, 7.0D-15, 5.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.661436 1 Kr pz 12 -0.545829 1 Kr px - 11 0.303974 1 Kr pz 9 -0.250845 1 Kr px - 13 -0.244930 1 Kr py 17 0.191947 1 Kr pz - 15 -0.158399 1 Kr px - + 13 0.653090 1 Kr py 14 0.447996 1 Kr pz + 12 0.410110 1 Kr px 10 0.300139 1 Kr py + 11 0.205884 1 Kr pz 16 0.189526 1 Kr py + 9 0.188473 1 Kr px + Vector 19 Occ=0.000000D+00 E= 4.056689D-01 - MO Center= -2.1D-13, -1.1D-14, 2.7D-14, r^2= 3.6D+00 + MO Center= 1.5D-14, -1.5D-14, -2.4D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.263593 1 Kr px 12 -1.090005 1 Kr px - 9 -0.353947 1 Kr px - + 17 1.268994 1 Kr pz 14 -1.094665 1 Kr pz + 11 -0.355460 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 4.056689D-01 - MO Center= 1.1D-14, -2.5D-13, -1.6D-14, r^2= 3.6D+00 + MO Center= -1.9D-13, 5.2D-14, -1.4D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.269971 1 Kr py 13 -1.095507 1 Kr py - 10 -0.355733 1 Kr py - + 15 1.226025 1 Kr px 12 -1.057599 1 Kr px + 9 -0.343424 1 Kr px 16 -0.332499 1 Kr py + 13 0.286822 1 Kr py + Vector 21 Occ=0.000000D+00 E= 4.056689D-01 - MO Center= -3.7D-14, 1.7D-14, -3.0D-13, r^2= 3.6D+00 + MO Center= -7.8D-14, -2.9D-13, 1.3D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.262704 1 Kr pz 14 -1.089239 1 Kr pz - 11 -0.353698 1 Kr pz 15 0.150329 1 Kr px - + 16 1.226934 1 Kr py 13 -1.058382 1 Kr py + 10 -0.343678 1 Kr py 15 0.337143 1 Kr px + 12 -0.290827 1 Kr px + Vector 22 Occ=0.000000D+00 E= 4.140703D-01 - MO Center= 2.3D-13, 2.4D-13, 2.8D-13, r^2= 2.8D+00 + MO Center= 2.5D-13, 2.5D-13, 2.4D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.640423 1 Kr s 4 1.893057 1 Kr s 24 -0.756296 1 Kr dxx 27 -0.756296 1 Kr dyy 29 -0.756296 1 Kr dzz 3 -0.327280 1 Kr s 2 0.187640 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.589810D-01 - MO Center= -9.0D-16, -6.7D-16, 6.8D-17, r^2= 1.2D+00 + MO Center= -9.2D-17, 5.0D-16, 4.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.756867 1 Kr dxy 19 -0.381793 1 Kr dxy - 26 -0.173335 1 Kr dxz - + 29 -0.865735 1 Kr dzz 27 0.816265 1 Kr dyy + 28 0.511424 1 Kr dyz 23 0.188137 1 Kr dzz + 21 -0.177386 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 6.589810D-01 - MO Center= -1.4D-16, -8.8D-16, -2.6D-16, r^2= 1.2D+00 + MO Center= -2.6D-16, -4.1D-16, -1.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.746240 1 Kr dyz 22 -0.379483 1 Kr dyz - 26 0.254735 1 Kr dxz - + 28 1.625429 1 Kr dyz 29 0.377559 1 Kr dzz + 22 -0.353229 1 Kr dyz 24 -0.274193 1 Kr dxx + Vector 25 Occ=0.000000D+00 E= 6.589810D-01 - MO Center= 1.8D-15, -6.2D-16, -3.9D-15, r^2= 1.2D+00 + MO Center= -7.3D-16, -8.2D-16, -1.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.738327 1 Kr dxz 20 -0.377764 1 Kr dxz - 28 -0.256742 1 Kr dyz 25 0.170660 1 Kr dxy - + 25 1.705243 1 Kr dxy 19 -0.370574 1 Kr dxy + 26 0.280099 1 Kr dxz 28 0.236333 1 Kr dyz + 24 0.154766 1 Kr dxx + Vector 26 Occ=0.000000D+00 E= 6.589810D-01 - MO Center= 2.7D-16, -2.4D-16, 5.3D-16, r^2= 1.2D+00 + MO Center= -7.1D-16, 7.3D-17, -3.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.994451 1 Kr dxx 27 -0.689740 1 Kr dyy - 29 -0.304711 1 Kr dzz 18 -0.216109 1 Kr dxx - + 26 1.741873 1 Kr dxz 20 -0.378534 1 Kr dxz + 25 -0.273751 1 Kr dxy + Vector 27 Occ=0.000000D+00 E= 6.589810D-01 - MO Center= -1.6D-17, 1.9D-16, 4.3D-16, r^2= 1.2D+00 + MO Center= 1.0D-15, 1.7D-15, -1.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.972660 1 Kr dzz 27 -0.750246 1 Kr dyy - 24 -0.222414 1 Kr dxx 23 -0.211373 1 Kr dzz - 21 0.163039 1 Kr dyy - + 24 0.967006 1 Kr dxx 27 -0.598203 1 Kr dyy + 28 0.396768 1 Kr dyz 29 -0.368803 1 Kr dzz + 25 -0.316747 1 Kr dxy 18 -0.210144 1 Kr dxx + Vector 28 Occ=0.000000D+00 E= 2.050117D+00 - MO Center= -2.8D-16, -2.9D-16, -2.7D-16, r^2= 1.7D+00 + MO Center= -2.6D-16, -2.4D-16, -2.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.950361 1 Kr s 24 -1.955484 1 Kr dxx 27 -1.955484 1 Kr dyy 29 -1.955484 1 Kr dzz 3 -0.925090 1 Kr s 4 -0.574250 1 Kr s 2 -0.165518 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.92E-4 1.94E-4 1.96E-4 4.89E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.80E-2 6.15E-2 6.40E-2 6.39E-2 6.39E-2 6.39E-2 6.39E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.15 0.15 0.15 0.15 0.15 0.15 3.77E-2 0.0 0.0 0.0 +dft:xcrho 36 40 44 1.30E-2 1.37E-2 1.50E-2 1.25E-2 1.28E-2 1.31E-2 2.97E-4 0.0 0.0 0.0 +dft:tabcd 36 40 44 9.00E-3 9.75E-3 1.20E-2 8.70E-3 9.10E-3 9.34E-3 2.12E-4 0.0 0.0 0.0 +dft:ebf 36 40 44 5.00E-3 5.75E-3 7.00E-3 8.44E-3 8.81E-3 9.11E-3 2.07E-4 0.0 0.0 0.0 +dft:excf 36 40 44 7.00E-3 9.00E-3 1.00E-2 8.89E-3 9.26E-3 9.66E-3 2.20E-4 0.0 0.0 0.0 +dft:diag 5 5 5 1.00E-3 1.75E-3 2.00E-3 7.75E-4 7.75E-4 7.78E-4 1.56E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.08E-5 3.19E-5 3.27E-5 8.17E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 0.0 0.0 0.0 5.10E-4 5.11E-4 5.13E-4 1.28E-4 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 2.05E-3 2.06E-3 2.06E-3 5.15E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.15 0.15 0.15 0.15 0.15 0.15 3.78E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 0.0 5.00E-4 1.00E-3 1.29E-3 1.32E-3 1.34E-3 4.05E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 3.78E-3 3.79E-3 3.80E-3 3.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.21 0.22 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 +dft:total 1 1 1 0.22 0.23 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.26D+02 + with a timing overhead of 6.78D-05s - Task times cpu: 4.3s wall: 4.3s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 T F T T F 1.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -12503,12 +17179,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local + Hartree-Fock (Exact) Exchange 1.000 VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -12520,7 +17196,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12535,7 +17211,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12544,18 +17220,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN5 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -12564,211 +17234,330 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 17.3 + Time prior to 1st pass: 17.3 - Time after variat. SCF: 173.0 - Time prior to 1st pass: 173.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2754.7211363328 -2.75D+03 4.52D-03 7.02D-03 173.9 - d= 0,ls=0.0,diis 2 -2754.7220644195 -9.28D-04 6.61D-04 4.61D-04 174.8 - d= 0,ls=0.0,diis 3 -2754.7220984803 -3.41D-05 7.52D-05 2.37D-06 175.7 - d= 0,ls=0.0,diis 4 -2754.7220986761 -1.96D-07 4.08D-06 8.54D-09 176.6 + d= 0,ls=0.0,diis 1 -2754.7211362313 -2.75D+03 4.52D-03 7.02D-03 17.4 + d= 0,ls=0.0,diis 2 -2754.7220643306 -9.28D-04 6.61D-04 4.61D-04 17.4 + d= 0,ls=0.0,diis 3 -2754.7220984798 -3.41D-05 7.52D-05 2.37D-06 17.5 + d= 0,ls=0.0,diis 4 -2754.7220986756 -1.96D-07 4.09D-06 8.53D-09 17.5 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2754.722098676085 - One electron energy = -3828.872658002538 - Coulomb energy = 1171.086148355648 - Exchange-Corr. energy = -96.935589029195 + Total DFT energy = -2754.722098675582 + One electron energy = -3828.872656870906 + Coulomb energy = 1171.086147177242 + Exchange-Corr. energy = -96.935588981918 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 35.999999988104 - - Total iterative time = 3.7s + Numeric. integr. density = 35.999999988100 + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-8.444353D+00 - MO Center= 1.1D-15, 6.2D-16, 4.3D-16, r^2= 9.7D-02 + MO Center= 5.8D-16, -8.2D-17, 8.8D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.001522 1 Kr px 6 -0.413602 1 Kr px - 10 0.408413 1 Kr py 7 -0.168664 1 Kr py - 11 0.161405 1 Kr pz - + 11 0.924290 1 Kr pz 9 0.465766 1 Kr px + 8 -0.381707 1 Kr pz 10 -0.353059 1 Kr py + 6 -0.192349 1 Kr px + Vector 9 Occ=2.000000D+00 E=-8.444353D+00 - MO Center= 1.5D-16, 3.6D-16, 1.7D-16, r^2= 9.7D-02 + MO Center= 2.2D-16, 1.0D-16, 9.4D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.013486 1 Kr py 7 -0.418543 1 Kr py - 9 -0.395267 1 Kr px 6 0.163235 1 Kr px - + 9 0.905866 1 Kr px 11 -0.555309 1 Kr pz + 6 -0.374099 1 Kr px 10 -0.258723 1 Kr py + 8 0.229328 1 Kr pz + Vector 10 Occ=2.000000D+00 E=-3.919390D+00 - MO Center= -1.4D-16, -1.8D-17, -2.4D-16, r^2= 1.1D-01 + MO Center= -3.1D-17, -1.7D-16, -4.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.713025 1 Kr dxz 22 0.190126 1 Kr dyz - + 21 0.992405 1 Kr dyy 18 -0.508953 1 Kr dxx + 23 -0.483452 1 Kr dzz + Vector 11 Occ=2.000000D+00 E=-3.919390D+00 - MO Center= -2.0D-16, -1.9D-16, -1.2D-16, r^2= 1.1D-01 + MO Center= -9.8D-17, 1.6D-17, -1.9D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.450415 1 Kr dxy 22 0.923699 1 Kr dyz - + 23 -0.862949 1 Kr dzz 18 0.844633 1 Kr dxx + 20 -0.195561 1 Kr dxz + Vector 12 Occ=2.000000D+00 E=-3.919390D+00 - MO Center= 4.2D-17, 3.3D-18, -6.5D-17, r^2= 1.1D-01 + MO Center= -1.8D-16, -2.0D-16, -1.0D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.442349 1 Kr dyz 19 -0.931088 1 Kr dxy - + 22 1.269708 1 Kr dyz 20 1.139990 1 Kr dxz + 19 -0.232548 1 Kr dxy + Vector 13 Occ=2.000000D+00 E=-3.919390D+00 - MO Center= 8.6D-19, -1.4D-16, -1.5D-16, r^2= 1.1D-01 + MO Center= -2.9D-17, -3.5D-17, -1.5D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.888243 1 Kr dyy 23 -0.832242 1 Kr dzz - + 20 1.267969 1 Kr dxz 22 -1.066273 1 Kr dyz + 19 0.415901 1 Kr dxy + Vector 14 Occ=2.000000D+00 E=-3.919390D+00 - MO Center= -3.3D-16, -9.4D-17, -3.5D-17, r^2= 1.1D-01 + MO Center= -2.7D-16, -1.5D-16, -6.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.993577 1 Kr dxx 23 -0.545222 1 Kr dzz - 21 -0.448355 1 Kr dyy - + 19 1.654707 1 Kr dxy 22 0.442880 1 Kr dyz + 20 -0.160353 1 Kr dxz + Vector 15 Occ=2.000000D+00 E=-1.208415D+00 - MO Center= -1.5D-15, -1.7D-15, -1.9D-15, r^2= 8.4D-01 + MO Center= -2.2D-15, -1.8D-15, -2.4D-15, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650584 1 Kr s 3 0.472531 1 Kr s 5 -0.439622 1 Kr s 2 0.165623 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-5.748783D-01 - MO Center= 2.7D-16, 8.2D-16, 8.6D-16, r^2= 1.2D+00 + MO Center= 3.9D-15, 2.4D-15, -1.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.714378 1 Kr py 12 -0.510425 1 Kr px - 10 0.328305 1 Kr py 9 -0.234575 1 Kr px - 16 0.207311 1 Kr py 14 -0.156676 1 Kr pz - + 12 0.575254 1 Kr px 14 -0.490478 1 Kr pz + 13 0.473212 1 Kr py 9 0.264368 1 Kr px + 11 -0.225408 1 Kr pz 10 0.217473 1 Kr py + 15 0.166938 1 Kr px + Vector 17 Occ=2.000000D+00 E=-5.748783D-01 - MO Center= 6.1D-15, 6.0D-15, 7.0D-15, r^2= 1.2D+00 + MO Center= 4.3D-17, -4.7D-16, 3.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.577384 1 Kr pz 12 0.486780 1 Kr px - 13 0.474436 1 Kr py 11 0.265347 1 Kr pz - 9 0.223708 1 Kr px 10 0.218036 1 Kr py - 17 0.167556 1 Kr pz - + 13 0.668997 1 Kr py 12 -0.588128 1 Kr px + 10 0.307449 1 Kr py 9 -0.270285 1 Kr px + 16 0.194142 1 Kr py 15 -0.170674 1 Kr px + Vector 18 Occ=2.000000D+00 E=-5.748783D-01 - MO Center= -1.2D-15, 1.2D-15, -6.0D-16, r^2= 1.2D+00 + MO Center= 4.1D-15, 4.5D-15, 8.7D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.661436 1 Kr pz 12 -0.545829 1 Kr px - 11 0.303974 1 Kr pz 9 -0.250845 1 Kr px - 13 -0.244930 1 Kr py 17 0.191947 1 Kr pz - 15 -0.158399 1 Kr px - + 14 0.743560 1 Kr pz 13 0.352037 1 Kr py + 12 0.344390 1 Kr px 11 0.341716 1 Kr pz + 17 0.215780 1 Kr pz 10 0.161785 1 Kr py + 9 0.158271 1 Kr px + Vector 19 Occ=0.000000D+00 E= 4.056689D-01 - MO Center= -2.1D-13, -1.1D-14, 2.7D-14, r^2= 3.6D+00 + MO Center= 1.8D-15, -3.5D-15, 2.4D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.263593 1 Kr px 12 -1.090005 1 Kr px - 9 -0.353947 1 Kr px - + 16 0.947291 1 Kr py 15 -0.847024 1 Kr px + 13 -0.817156 1 Kr py 12 0.730663 1 Kr px + 10 -0.265347 1 Kr py 9 0.237261 1 Kr px + Vector 20 Occ=0.000000D+00 E= 4.056689D-01 - MO Center= 1.1D-14, -2.5D-13, -1.6D-14, r^2= 3.6D+00 + MO Center= -1.2D-13, -1.1D-13, 9.3D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.269971 1 Kr py 13 -1.095507 1 Kr py - 10 -0.355733 1 Kr py - + 15 0.799445 1 Kr px 16 0.771979 1 Kr py + 12 -0.689620 1 Kr px 13 -0.665928 1 Kr py + 17 -0.622345 1 Kr pz 14 0.536850 1 Kr pz + 9 -0.223934 1 Kr px 10 -0.216240 1 Kr py + 11 0.174326 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 4.056689D-01 - MO Center= -3.7D-14, 1.7D-14, -3.0D-13, r^2= 3.6D+00 + MO Center= -1.7D-13, -1.2D-13, -3.7D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.262704 1 Kr pz 14 -1.089239 1 Kr pz - 11 -0.353698 1 Kr pz 15 0.150329 1 Kr px - + 17 1.107924 1 Kr pz 14 -0.955722 1 Kr pz + 15 0.515573 1 Kr px 12 -0.444746 1 Kr px + 16 0.359257 1 Kr py 11 -0.310342 1 Kr pz + 13 -0.309904 1 Kr py + Vector 22 Occ=0.000000D+00 E= 4.140703D-01 - MO Center= 2.3D-13, 2.4D-13, 2.8D-13, r^2= 2.8D+00 + MO Center= 2.8D-13, 2.3D-13, 2.7D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.640423 1 Kr s 4 1.893057 1 Kr s 24 -0.756296 1 Kr dxx 27 -0.756296 1 Kr dyy 29 -0.756296 1 Kr dzz 3 -0.327280 1 Kr s 2 0.187640 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.589810D-01 - MO Center= -9.0D-16, -6.7D-16, 6.8D-17, r^2= 1.2D+00 + MO Center= 4.4D-16, 3.5D-16, -4.8D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.756867 1 Kr dxy 19 -0.381793 1 Kr dxy - 26 -0.173335 1 Kr dxz - + 24 0.921408 1 Kr dxx 27 -0.832163 1 Kr dyy + 18 -0.200235 1 Kr dxx 21 0.180841 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 6.589810D-01 - MO Center= -1.4D-16, -8.8D-16, -2.6D-16, r^2= 1.2D+00 + MO Center= -3.2D-16, 2.1D-16, -7.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.746240 1 Kr dyz 22 -0.379483 1 Kr dyz - 26 0.254735 1 Kr dxz - + 29 1.013351 1 Kr dzz 27 -0.585256 1 Kr dyy + 24 -0.428095 1 Kr dxx 23 -0.220216 1 Kr dzz + Vector 25 Occ=0.000000D+00 E= 6.589810D-01 - MO Center= 1.8D-15, -6.2D-16, -3.9D-15, r^2= 1.2D+00 + MO Center= -1.1D-15, -2.4D-16, -2.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.738327 1 Kr dxz 20 -0.377764 1 Kr dxz - 28 -0.256742 1 Kr dyz 25 0.170660 1 Kr dxy - + 25 1.515069 1 Kr dxy 26 0.887442 1 Kr dxz + 19 -0.329246 1 Kr dxy 20 -0.192854 1 Kr dxz + Vector 26 Occ=0.000000D+00 E= 6.589810D-01 - MO Center= 2.7D-16, -2.4D-16, 5.3D-16, r^2= 1.2D+00 + MO Center= -1.8D-15, 3.7D-16, -8.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.994451 1 Kr dxx 27 -0.689740 1 Kr dyy - 29 -0.304711 1 Kr dzz 18 -0.216109 1 Kr dxx - + 26 1.516441 1 Kr dxz 25 -0.873606 1 Kr dxy + 20 -0.329545 1 Kr dxz 28 -0.212977 1 Kr dyz + 19 0.189847 1 Kr dxy + Vector 27 Occ=0.000000D+00 E= 6.589810D-01 - MO Center= -1.6D-17, 1.9D-16, 4.3D-16, r^2= 1.2D+00 + MO Center= -2.3D-17, -6.7D-16, -2.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.972660 1 Kr dzz 27 -0.750246 1 Kr dyy - 24 -0.222414 1 Kr dxx 23 -0.211373 1 Kr dzz - 21 0.163039 1 Kr dyy - + 28 1.747826 1 Kr dyz 22 -0.379828 1 Kr dyz + 25 -0.212454 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 2.050117D+00 - MO Center= -2.8D-16, -2.9D-16, -2.7D-16, r^2= 1.7D+00 + MO Center= -3.0D-16, -3.0D-16, -3.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.950361 1 Kr s 24 -1.955484 1 Kr dxx 27 -1.955484 1 Kr dyy 29 -1.955484 1 Kr dzz 3 -0.925090 1 Kr s 4 -0.574250 1 Kr s 2 -0.165518 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 2.01E-4 2.01E-4 2.01E-4 5.02E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.15E-2 6.30E-2 6.43E-2 6.43E-2 6.43E-2 6.43E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.15 0.15 0.15 0.15 0.15 0.15 3.81E-2 0.0 0.0 0.0 +dft:xcrho 36 40 44 1.00E-2 1.22E-2 1.40E-2 1.26E-2 1.29E-2 1.35E-2 3.07E-4 0.0 0.0 0.0 +dft:tabcd 36 40 44 6.00E-3 7.75E-3 9.00E-3 9.11E-3 9.26E-3 9.45E-3 2.15E-4 0.0 0.0 0.0 +dft:ebf 36 40 44 7.00E-3 1.02E-2 1.40E-2 8.53E-3 8.88E-3 9.51E-3 2.16E-4 0.0 0.0 0.0 +dft:excf 36 40 44 9.00E-3 1.05E-2 1.30E-2 9.18E-3 9.55E-3 9.97E-3 2.27E-4 0.0 0.0 0.0 +dft:diag 5 5 5 1.00E-3 1.00E-3 1.00E-3 6.82E-4 6.84E-4 6.87E-4 1.37E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.08E-5 3.26E-5 3.50E-5 8.76E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 9.99E-4 1.00E-3 1.00E-3 5.11E-4 6.35E-4 8.27E-4 2.07E-4 0.0 0.0 0.0 +dft:diis 4 4 4 9.99E-4 1.00E-3 1.00E-3 2.04E-3 2.05E-3 2.05E-3 5.12E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.15 0.15 0.15 0.15 0.15 0.15 3.82E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 9.99E-4 1.00E-3 1.00E-3 1.62E-3 1.66E-3 1.67E-3 5.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 3.48E-3 3.50E-3 3.51E-3 3.51E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.22 0.23 0.23 0.24 0.24 0.24 0.24 0.0 0.0 0.0 +dft:total 1 1 1 0.24 0.24 0.25 0.26 0.26 0.26 0.26 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.26D+02 + with a timing overhead of 1.13D-04s - Task times cpu: 4.3s wall: 4.3s - - + Task times cpu: 0.2s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -12786,12 +17575,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -12803,7 +17592,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12818,7 +17607,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12827,18 +17616,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PW91 LDA Correlation (JP Perdew, Y Wang, Phys.Rev.B 45, 13244 (1992) doi:10.1103/PhysRevB.45.13244) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -12847,207 +17630,333 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 17.6 + Time prior to 1st pass: 17.6 - Time after variat. SCF: 177.3 - Time prior to 1st pass: 177.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2754.7064966706 -2.75D+03 4.47D-03 6.90D-03 178.2 - d= 0,ls=0.0,diis 2 -2754.7074041579 -9.07D-04 6.55D-04 4.52D-04 179.1 - d= 0,ls=0.0,diis 3 -2754.7074375455 -3.34D-05 7.43D-05 2.30D-06 180.0 - d= 0,ls=0.0,diis 4 -2754.7074377360 -1.91D-07 4.04D-06 8.35D-09 180.9 + d= 0,ls=0.0,diis 1 -2754.7064965684 -2.75D+03 4.47D-03 6.90D-03 17.6 + d= 0,ls=0.0,diis 2 -2754.7074040682 -9.07D-04 6.55D-04 4.52D-04 17.7 + d= 0,ls=0.0,diis 3 -2754.7074375451 -3.35D-05 7.42D-05 2.30D-06 17.7 + d= 0,ls=0.0,diis 4 -2754.7074377355 -1.90D-07 4.04D-06 8.35D-09 17.7 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2754.707437736030 - One electron energy = -3828.861575530397 - Coulomb energy = 1171.074614107506 - Exchange-Corr. energy = -96.920476313139 + Total DFT energy = -2754.707437735516 + One electron energy = -3828.861574387759 + Coulomb energy = 1171.074612917628 + Exchange-Corr. energy = -96.920476265385 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 35.999999988089 - - Total iterative time = 3.6s + Numeric. integr. density = 35.999999988085 + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-8.444168D+00 - MO Center= -1.2D-17, 6.8D-17, 1.6D-16, r^2= 9.7D-02 + MO Center= 3.2D-16, 5.6D-16, 1.6D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.988746 1 Kr pz 10 -0.425616 1 Kr py - 8 -0.408325 1 Kr pz 9 -0.192698 1 Kr px - 7 0.175768 1 Kr py - + 11 -0.737421 1 Kr pz 10 0.676660 1 Kr py + 9 0.440728 1 Kr px 8 0.304535 1 Kr pz + 7 -0.279442 1 Kr py 6 -0.182009 1 Kr px + Vector 9 Occ=2.000000D+00 E=-8.444168D+00 - MO Center= 7.1D-17, 4.8D-16, 2.8D-16, r^2= 9.7D-02 + MO Center= 6.1D-16, 1.1D-15, 1.0D-15, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.974120 1 Kr py 7 -0.402285 1 Kr py - 9 -0.352147 1 Kr px 11 0.350690 1 Kr pz - + 11 0.805317 1 Kr pz 10 0.660405 1 Kr py + 8 -0.332574 1 Kr pz 9 0.333512 1 Kr px + 7 -0.272729 1 Kr py + Vector 10 Occ=2.000000D+00 E=-3.919210D+00 - MO Center= -1.5D-16, -2.6D-17, -2.5D-16, r^2= 1.1D-01 + MO Center= 1.5D-18, -2.2D-16, -2.3D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.716859 1 Kr dxz - + 23 0.922115 1 Kr dzz 21 -0.761267 1 Kr dyy + 20 -0.165190 1 Kr dxz 18 -0.160849 1 Kr dxx + 22 0.158468 1 Kr dyz + Vector 11 Occ=2.000000D+00 E=-3.919210D+00 - MO Center= -1.7D-16, -1.6D-16, 1.9D-17, r^2= 1.1D-01 + MO Center= -1.7D-16, -1.3D-16, -1.2D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.716759 1 Kr dxy - + 22 1.379636 1 Kr dyz 20 0.868493 1 Kr dxz + 18 0.321497 1 Kr dxx 21 -0.183521 1 Kr dyy + Vector 12 Occ=2.000000D+00 E=-3.919210D+00 - MO Center= 4.1D-18, -2.5D-16, -1.8D-16, r^2= 1.1D-01 + MO Center= -2.2D-16, -1.7D-16, -6.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.721223 1 Kr dyz - + 18 0.926667 1 Kr dxx 21 -0.594687 1 Kr dyy + 20 -0.405211 1 Kr dxz 22 -0.401951 1 Kr dyz + 23 -0.331980 1 Kr dzz + Vector 13 Occ=2.000000D+00 E=-3.919210D+00 - MO Center= -5.5D-17, -7.9D-17, -8.9D-17, r^2= 1.1D-01 + MO Center= -5.0D-18, -8.9D-17, -3.2D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.991786 1 Kr dzz 21 -0.563214 1 Kr dyy - 18 -0.428572 1 Kr dxx - + 20 1.371717 1 Kr dxz 22 -0.914210 1 Kr dyz + 19 0.451310 1 Kr dxy + Vector 14 Occ=2.000000D+00 E=-3.919210D+00 - MO Center= -2.1D-16, -1.5D-16, -6.1D-19, r^2= 1.1D-01 + MO Center= -4.2D-16, -5.6D-17, -5.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.897370 1 Kr dxx 21 -0.820450 1 Kr dyy - + 19 1.660806 1 Kr dxy 20 -0.379364 1 Kr dxz + 22 0.213158 1 Kr dyz + Vector 15 Occ=2.000000D+00 E=-1.208259D+00 - MO Center= -1.5D-15, -2.3D-15, -1.5D-15, r^2= 8.4D-01 + MO Center= -2.1D-15, -1.7D-15, -1.5D-15, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650465 1 Kr s 3 0.472541 1 Kr s 5 -0.439809 1 Kr s 2 0.165611 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-5.747628D-01 - MO Center= 4.2D-15, -1.3D-15, 3.3D-16, r^2= 1.2D+00 + MO Center= 6.6D-15, 3.3D-15, 7.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.855192 1 Kr px 9 0.393037 1 Kr px - 15 0.248373 1 Kr px 13 -0.200763 1 Kr py - 14 -0.153313 1 Kr pz - + 14 0.631986 1 Kr pz 12 0.559750 1 Kr px + 11 0.290454 1 Kr pz 13 0.287120 1 Kr py + 9 0.257255 1 Kr px 17 0.183547 1 Kr pz + 15 0.162568 1 Kr px + Vector 17 Occ=2.000000D+00 E=-5.747628D-01 - MO Center= 3.5D-15, 9.0D-15, 3.6D-15, r^2= 1.2D+00 + MO Center= 1.4D-15, 3.0D-16, 6.3D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.811886 1 Kr py 10 0.373134 1 Kr py - 14 0.279416 1 Kr pz 12 0.240688 1 Kr px - 16 0.235795 1 Kr py - + 12 0.670885 1 Kr px 14 -0.587231 1 Kr pz + 9 0.308332 1 Kr px 11 -0.269885 1 Kr pz + 15 0.194845 1 Kr px 17 -0.170549 1 Kr pz + Vector 18 Occ=2.000000D+00 E=-5.747628D-01 - MO Center= 8.1D-16, -9.6D-16, 3.7D-15, r^2= 1.2D+00 + MO Center= 1.0D-15, 3.2D-15, 2.7D-18, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.832818 1 Kr pz 11 0.382754 1 Kr pz - 13 -0.309352 1 Kr py 17 0.241875 1 Kr pz - + 13 0.844091 1 Kr py 10 0.387935 1 Kr py + 16 0.245149 1 Kr py 14 -0.225647 1 Kr pz + 12 -0.178204 1 Kr px + Vector 19 Occ=0.000000D+00 E= 4.056584D-01 - MO Center= -2.2D-13, -3.5D-15, 8.1D-16, r^2= 3.6D+00 + MO Center= -2.6D-14, -1.1D-14, 3.5D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.273434 1 Kr px 12 -1.098639 1 Kr px - 9 -0.356766 1 Kr px - + 17 0.987251 1 Kr pz 14 -0.851738 1 Kr pz + 15 -0.743918 1 Kr px 12 0.641806 1 Kr px + 16 -0.306942 1 Kr py 11 -0.276589 1 Kr pz + 13 0.264810 1 Kr py 9 0.208416 1 Kr px + Vector 20 Occ=0.000000D+00 E= 4.056584D-01 - MO Center= -5.8D-16, -2.9D-15, -2.6D-13, r^2= 3.6D+00 + MO Center= -2.1D-13, 6.6D-14, -1.3D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.273610 1 Kr pz 14 -1.098791 1 Kr pz - 11 -0.356815 1 Kr pz - + 15 1.029383 1 Kr px 12 -0.888087 1 Kr px + 17 0.672120 1 Kr pz 14 -0.579863 1 Kr pz + 16 -0.333044 1 Kr py 9 -0.288392 1 Kr px + 13 0.287329 1 Kr py 11 -0.188301 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 4.056584D-01 - MO Center= 4.6D-15, -2.7D-13, 2.8D-15, r^2= 3.6D+00 + MO Center= -2.5D-14, -3.2D-13, -1.2D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.273362 1 Kr py 13 -1.098577 1 Kr py - 10 -0.356746 1 Kr py - + 16 1.190446 1 Kr py 13 -1.027042 1 Kr py + 17 0.442585 1 Kr pz 14 -0.381835 1 Kr pz + 10 -0.333516 1 Kr py + Vector 22 Occ=0.000000D+00 E= 4.140349D-01 - MO Center= 2.1D-13, 2.7D-13, 2.5D-13, r^2= 2.8D+00 + MO Center= 2.6D-13, 2.6D-13, 2.1D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.640555 1 Kr s 4 1.893072 1 Kr s 24 -0.756376 1 Kr dxx 27 -0.756376 1 Kr dyy 29 -0.756376 1 Kr dzz 3 -0.327285 1 Kr s 2 0.187643 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.590708D-01 - MO Center= -1.3D-17, -2.5D-16, -8.4D-16, r^2= 1.2D+00 + MO Center= -1.8D-16, -8.1D-16, 2.1D-19, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.736338 1 Kr dyz 22 -0.377332 1 Kr dyz - 26 0.307761 1 Kr dxz - + 28 1.481236 1 Kr dyz 26 0.570480 1 Kr dxz + 27 0.374512 1 Kr dyy 25 -0.324165 1 Kr dxy + 22 -0.321895 1 Kr dyz 29 -0.320944 1 Kr dzz + Vector 24 Occ=0.000000D+00 E= 6.590708D-01 - MO Center= -6.2D-16, -1.3D-16, -4.9D-17, r^2= 1.2D+00 + MO Center= -6.1D-16, 7.0D-16, -2.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.709160 1 Kr dxy 26 -0.409837 1 Kr dxz - 19 -0.371426 1 Kr dxy 28 0.155212 1 Kr dyz - + 24 0.828435 1 Kr dxx 27 -0.782392 1 Kr dyy + 28 0.523473 1 Kr dyz 25 0.489116 1 Kr dxy + 18 -0.180031 1 Kr dxx 21 0.170025 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 6.590708D-01 - MO Center= -6.3D-16, -6.6D-17, -7.0D-16, r^2= 1.2D+00 + MO Center= -2.6D-15, 1.3D-16, -4.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.689333 1 Kr dxz 25 0.430407 1 Kr dxy - 20 -0.367117 1 Kr dxz 28 -0.278757 1 Kr dyz - + 25 1.642872 1 Kr dxy 19 -0.357021 1 Kr dxy + 24 -0.305021 1 Kr dxx 27 0.271842 1 Kr dyy + 28 0.260117 1 Kr dyz + Vector 26 Occ=0.000000D+00 E= 6.590708D-01 - MO Center= -8.4D-16, -3.9D-16, -3.2D-17, r^2= 1.2D+00 + MO Center= -2.1D-16, -1.7D-16, -7.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.017644 1 Kr dxx 29 -0.548176 1 Kr dzz - 27 -0.469468 1 Kr dyy 18 -0.221149 1 Kr dxx - + 29 0.965758 1 Kr dzz 28 0.511881 1 Kr dyz + 24 -0.505903 1 Kr dxx 27 -0.459856 1 Kr dyy + 23 -0.209874 1 Kr dzz 26 0.185455 1 Kr dxz + Vector 27 Occ=0.000000D+00 E= 6.590708D-01 - MO Center= 3.0D-17, -5.4D-16, -8.7D-16, r^2= 1.2D+00 + MO Center= -3.0D-16, 1.4D-17, -7.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.904570 1 Kr dyy 29 -0.859108 1 Kr dzz - 21 -0.196576 1 Kr dyy 23 0.186697 1 Kr dzz - + 26 1.655429 1 Kr dxz 28 -0.564882 1 Kr dyz + 20 -0.359749 1 Kr dxz 25 0.230773 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 2.050196D+00 - MO Center= -2.8D-16, -2.7D-16, -2.4D-16, r^2= 1.7D+00 + MO Center= -3.0D-16, -2.9D-16, -2.9D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.950223 1 Kr s 24 -1.955456 1 Kr dxx 27 -1.955456 1 Kr dyy 29 -1.955456 1 Kr dzz 3 -0.925058 1 Kr s 4 -0.574337 1 Kr s 2 -0.165530 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 5.00E-4 1.00E-3 2.02E-4 2.05E-4 2.06E-4 5.16E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.12E-2 6.20E-2 6.37E-2 6.37E-2 6.37E-2 6.37E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.14 0.15 0.15 0.15 0.15 0.15 3.74E-2 0.0 0.0 0.0 +dft:xcrho 32 40 44 1.10E-2 1.35E-2 1.60E-2 1.27E-2 1.29E-2 1.31E-2 2.98E-4 0.0 0.0 0.0 +dft:tabcd 32 40 44 8.00E-3 9.00E-3 1.00E-2 8.70E-3 9.49E-3 1.03E-2 2.34E-4 0.0 0.0 0.0 +dft:ebf 32 40 44 8.00E-3 8.75E-3 9.00E-3 8.53E-3 8.89E-3 9.16E-3 2.08E-4 0.0 0.0 0.0 +dft:excf 32 40 44 6.00E-3 6.75E-3 8.00E-3 6.53E-3 6.86E-3 7.21E-3 1.64E-4 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 0.0 0.0 6.90E-4 6.90E-4 6.90E-4 1.38E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 1.00E-3 1.00E-3 1.00E-3 3.91E-5 4.01E-5 4.10E-5 1.03E-5 0.0 0.0 0.0 +dft:bld12 4 4 4 1.00E-3 1.00E-3 1.00E-3 5.18E-4 5.19E-4 5.20E-4 1.30E-4 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.00E-3 3.00E-3 1.73E-3 1.73E-3 1.74E-3 4.34E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.15 0.15 0.15 0.15 0.15 0.15 3.75E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 1.00E-3 1.00E-3 1.00E-3 1.29E-3 1.33E-3 1.34E-3 4.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.50E-3 4.00E-3 3.88E-3 3.89E-3 3.90E-3 3.90E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.21 0.22 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 +dft:total 1 1 1 0.22 0.23 0.23 0.24 0.24 0.24 0.24 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.26D+02 + with a timing overhead of 9.04D-05s - Task times cpu: 4.3s wall: 4.3s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 T T F F F 1.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -13065,12 +17974,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -13082,7 +17991,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13097,7 +18006,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13106,18 +18015,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B97 Correlation (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -13126,141 +18029,153 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 17.8 + Time prior to 1st pass: 17.8 - Time after variat. SCF: 181.5 - Time prior to 1st pass: 181.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.8704293997 -2.75D+03 3.99D-03 5.02D-03 182.6 - d= 0,ls=0.0,diis 2 -2753.8711488449 -7.19D-04 5.58D-04 3.46D-04 183.6 - d= 0,ls=0.0,diis 3 -2753.8711731528 -2.43D-05 6.87D-05 2.07D-06 184.6 - d= 0,ls=0.0,diis 4 -2753.8711733617 -2.09D-07 6.35D-06 2.03D-08 185.7 + d= 0,ls=0.0,diis 1 -2753.8704295296 -2.75D+03 3.99D-03 5.02D-03 17.9 + d= 0,ls=0.0,diis 2 -2753.8711489599 -7.19D-04 5.58D-04 3.46D-04 18.0 + d= 0,ls=0.0,diis 3 -2753.8711731523 -2.42D-05 6.87D-05 2.07D-06 18.0 + d= 0,ls=0.0,diis 4 -2753.8711733612 -2.09D-07 6.35D-06 2.03D-08 18.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.871173361698 - One electron energy = -3828.730031750741 - Coulomb energy = 1170.936374926540 - Exchange-Corr. energy = -96.077516537497 + Total DFT energy = -2753.871173361243 + One electron energy = -3828.730032910330 + Coulomb energy = 1170.936376135637 + Exchange-Corr. energy = -96.077516586550 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987980 - Total iterative time = 4.2s - + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-8.425846D+00 - MO Center= -4.6D-15, -3.8D-15, -4.1D-15, r^2= 9.7D-02 + MO Center= -4.9D-15, -4.7D-15, -5.1D-15, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.844870 1 Kr py 11 0.621180 1 Kr pz - 7 -0.348979 1 Kr py 9 0.309633 1 Kr px - 8 -0.256582 1 Kr pz - + 10 0.996649 1 Kr py 7 -0.411673 1 Kr py + 11 -0.350567 1 Kr pz 9 -0.281665 1 Kr px + Vector 9 Occ=2.000000D+00 E=-8.425846D+00 - MO Center= -4.3D-15, -5.2D-15, -5.0D-15, r^2= 9.7D-02 + MO Center= -5.0D-15, -5.0D-15, -5.0D-15, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.042410 1 Kr px 6 -0.430574 1 Kr px - 10 -0.318536 1 Kr py - + 11 -0.805817 1 Kr pz 9 0.735170 1 Kr px + 8 0.332848 1 Kr pz 6 -0.303667 1 Kr px + Vector 10 Occ=2.000000D+00 E=-3.906129D+00 - MO Center= 6.9D-15, 6.9D-15, 5.7D-15, r^2= 1.1D-01 + MO Center= 4.8D-15, 1.7D-15, -1.1D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.291423 1 Kr dxy 22 0.964817 1 Kr dyz - 20 0.605379 1 Kr dxz - + 18 0.914910 1 Kr dxx 21 -0.659414 1 Kr dyy + 22 0.395623 1 Kr dyz 20 -0.357282 1 Kr dxz + 23 -0.255496 1 Kr dzz + Vector 11 Occ=2.000000D+00 E=-3.906129D+00 - MO Center= 2.3D-15, 4.1D-15, -7.4D-16, r^2= 1.1D-01 + MO Center= -7.1D-16, 2.0D-15, 4.9D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.140822 1 Kr dxy 22 -1.074574 1 Kr dyz - 20 -0.716810 1 Kr dxz - + 23 0.919826 1 Kr dzz 21 -0.636777 1 Kr dyy + 20 -0.511742 1 Kr dxz 18 -0.283049 1 Kr dxx + 19 0.212415 1 Kr dxy + Vector 12 Occ=2.000000D+00 E=-3.906129D+00 - MO Center= 1.3D-15, -6.6D-16, 5.3D-15, r^2= 1.1D-01 + MO Center= 6.6D-15, 3.0D-16, 5.4D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.443623 1 Kr dxz 22 -0.940056 1 Kr dyz - + 20 1.546611 1 Kr dxz 19 -0.408461 1 Kr dxy + 21 -0.358342 1 Kr dyy 23 0.259254 1 Kr dzz + Vector 13 Occ=2.000000D+00 E=-3.906129D+00 - MO Center= 4.5D-15, 4.8D-17, 5.7D-15, r^2= 1.1D-01 + MO Center= 9.8D-16, 6.5D-15, 6.5D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.892425 1 Kr dzz 18 0.824557 1 Kr dxx - + 22 1.674151 1 Kr dyz 18 -0.210521 1 Kr dxx + Vector 14 Occ=2.000000D+00 E=-3.906129D+00 - MO Center= 2.1D-15, 6.7D-15, 1.3D-15, r^2= 1.1D-01 + MO Center= 5.2D-15, 6.5D-15, 1.4D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.992751 1 Kr dyy 18 -0.555089 1 Kr dxx - 23 -0.437662 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-1.198094D+00 - MO Center= 2.7D-14, 2.8D-14, 2.9D-14, r^2= 8.4D-01 + 19 1.653058 1 Kr dxy 20 0.414022 1 Kr dxz + + Vector 15 Occ=2.000000D+00 E=-1.198093D+00 + MO Center= 2.8D-14, 2.9D-14, 2.8D-14, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648801 1 Kr s 3 0.471393 1 Kr s 5 -0.441733 1 Kr s 2 0.165733 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-5.654229D-01 - MO Center= -1.2D-14, 4.9D-15, -1.3D-13, r^2= 1.2D+00 + MO Center= -1.8D-13, -1.7D-13, -1.1D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.879826 1 Kr pz 11 0.404754 1 Kr pz - 17 0.256982 1 Kr pz - + 12 0.595845 1 Kr px 13 0.558635 1 Kr py + 14 0.355316 1 Kr pz 9 0.274111 1 Kr px + 10 0.256994 1 Kr py 15 0.174036 1 Kr px + 11 0.163459 1 Kr pz 16 0.163168 1 Kr py + Vector 17 Occ=2.000000D+00 E=-5.654229D-01 - MO Center= -1.5D-13, -2.8D-15, -1.4D-14, r^2= 1.2D+00 + MO Center= 1.5D-14, -1.7D-14, -5.5D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.887910 1 Kr px 9 0.408473 1 Kr px - 15 0.259343 1 Kr px - + 14 0.739125 1 Kr pz 12 -0.493808 1 Kr px + 11 0.340026 1 Kr pz 9 -0.227170 1 Kr px + 17 0.215885 1 Kr pz + Vector 18 Occ=2.000000D+00 E=-5.654229D-01 - MO Center= -2.8D-14, -1.9D-13, -4.1D-14, r^2= 1.2D+00 + MO Center= -2.2D-14, -2.1D-15, -1.9D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.877166 1 Kr py 10 0.403530 1 Kr py - 16 0.256205 1 Kr py - + 13 0.691432 1 Kr py 12 -0.440995 1 Kr px + 14 -0.347561 1 Kr pz 10 0.318085 1 Kr py + 9 -0.202875 1 Kr px 16 0.201955 1 Kr py + 11 -0.159891 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 4.168947D-01 - MO Center= 8.6D-13, -2.3D-14, -7.3D-13, r^2= 3.6D+00 + MO Center= 5.8D-12, 1.2D-11, -3.8D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.972825 1 Kr px 12 -0.840081 1 Kr px - 17 -0.821387 1 Kr pz 14 0.709307 1 Kr pz - 9 -0.273035 1 Kr px 11 0.230532 1 Kr pz - + 16 1.100428 1 Kr py 13 -0.950272 1 Kr py + 15 0.535885 1 Kr px 12 -0.462763 1 Kr px + 17 -0.351524 1 Kr pz 10 -0.308848 1 Kr py + 14 0.303558 1 Kr pz 9 -0.150403 1 Kr px + Vector 20 Occ=0.000000D+00 E= 4.168947D-01 - MO Center= 1.2D-11, 2.9D-13, 1.4D-11, r^2= 3.6D+00 + MO Center= 5.7D-12, -2.8D-12, 8.7D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.972657 1 Kr pz 14 -0.839936 1 Kr pz - 15 0.821737 1 Kr px 12 -0.709610 1 Kr px - 11 -0.272988 1 Kr pz 9 -0.230630 1 Kr px - + 15 1.147010 1 Kr px 12 -0.990498 1 Kr px + 16 -0.552938 1 Kr py 13 0.477489 1 Kr py + 9 -0.321922 1 Kr px 10 0.155189 1 Kr py + Vector 21 Occ=0.000000D+00 E= 4.168947D-01 - MO Center= 6.6D-14, 1.3D-11, -3.2D-13, r^2= 3.6D+00 + MO Center= 1.9D-12, 4.5D-12, 1.7D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.273065 1 Kr py 13 -1.099353 1 Kr py - 10 -0.357301 1 Kr py - + 17 1.223848 1 Kr pz 14 -1.056852 1 Kr pz + 11 -0.343488 1 Kr pz 16 0.324039 1 Kr py + 13 -0.279823 1 Kr py + Vector 22 Occ=0.000000D+00 E= 4.205106D-01 MO Center= -1.3D-11, -1.3D-11, -1.3D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -13269,71 +18184,172 @@ set dft:direct F 24 -0.758585 1 Kr dxx 27 -0.758585 1 Kr dyy 29 -0.758585 1 Kr dzz 3 -0.328503 1 Kr s 2 0.187774 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.680660D-01 - MO Center= 7.8D-15, 1.6D-14, 2.1D-14, r^2= 1.2D+00 + MO Center= 1.6D-14, 2.4D-15, 9.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.486890 1 Kr dyz 25 0.720115 1 Kr dxy - 22 -0.323320 1 Kr dyz 29 0.317420 1 Kr dzz - 24 -0.287148 1 Kr dxx 19 -0.156587 1 Kr dxy - + 25 1.416235 1 Kr dxy 26 -0.998374 1 Kr dxz + 19 -0.307956 1 Kr dxy 20 0.217093 1 Kr dxz + 28 0.163467 1 Kr dyz 24 -0.153266 1 Kr dxx + Vector 24 Occ=0.000000D+00 E= 6.680660D-01 - MO Center= 8.4D-15, 1.2D-14, -4.9D-15, r^2= 1.2D+00 + MO Center= 1.9D-14, 2.7D-15, 3.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.567645 1 Kr dxy 28 -0.721491 1 Kr dyz - 26 -0.370881 1 Kr dxz 19 -0.340880 1 Kr dxy - 22 0.156886 1 Kr dyz - + 24 0.999131 1 Kr dxx 29 -0.553294 1 Kr dzz + 27 -0.445837 1 Kr dyy 18 -0.217258 1 Kr dxx + 28 0.213941 1 Kr dyz 26 -0.212469 1 Kr dxz + Vector 25 Occ=0.000000D+00 E= 6.680660D-01 - MO Center= 1.2D-14, 5.2D-16, 1.6D-14, r^2= 1.2D+00 + MO Center= -1.6D-15, 1.4D-14, 1.3D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.719833 1 Kr dxz 20 -0.373973 1 Kr dxz - 28 -0.289026 1 Kr dyz 25 0.274147 1 Kr dxy - + 27 0.905026 1 Kr dyy 29 -0.849466 1 Kr dzz + 21 -0.196795 1 Kr dyy 23 0.184714 1 Kr dzz + Vector 26 Occ=0.000000D+00 E= 6.680660D-01 - MO Center= 1.8D-14, -4.4D-16, 6.9D-15, r^2= 1.2D+00 + MO Center= 1.8D-15, 1.7D-14, 1.6D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.924058 1 Kr dxx 29 -0.696678 1 Kr dzz - 28 0.520301 1 Kr dyz 25 0.251181 1 Kr dxy - 27 -0.227381 1 Kr dyy 18 -0.200934 1 Kr dxx - 23 0.151490 1 Kr dzz - + 28 1.737715 1 Kr dyz 22 -0.377861 1 Kr dyz + 26 0.229411 1 Kr dxz + Vector 27 Occ=0.000000D+00 E= 6.680660D-01 - MO Center= 1.9D-15, 1.9D-14, 8.6D-15, r^2= 1.2D+00 + MO Center= 1.3D-14, 1.2D-14, 1.7D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.992905 1 Kr dyy 29 -0.672811 1 Kr dzz - 24 -0.320093 1 Kr dxx 21 -0.215904 1 Kr dyy - 28 0.176636 1 Kr dyz - + 26 1.418649 1 Kr dxz 25 1.036051 1 Kr dxy + 20 -0.308481 1 Kr dxz 19 -0.225286 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 2.062111D+00 - MO Center= 9.1D-16, 9.4D-16, 9.3D-16, r^2= 1.7D+00 + MO Center= 9.8D-16, 9.9D-16, 9.7D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.946317 1 Kr s 24 -1.954672 1 Kr dxx 27 -1.954672 1 Kr dyy 29 -1.954672 1 Kr dzz 3 -0.924345 1 Kr s 4 -0.577053 1 Kr s 2 -0.166124 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 2.00E-3 2.00E-3 2.00E-3 2.15E-4 2.17E-4 2.18E-4 5.45E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.25E-2 6.30E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.29 0.29 0.29 0.30 0.30 0.30 7.38E-2 0.0 0.0 0.0 +dft:xcrho 36 40 44 3.00E-2 3.20E-2 3.70E-2 3.17E-2 3.31E-2 3.57E-2 8.12E-4 0.0 0.0 0.0 +dft:tabcd 36 40 44 4.30E-2 4.57E-2 4.90E-2 4.24E-2 4.46E-2 4.74E-2 1.08E-3 0.0 0.0 0.0 +dft:ebf 36 40 44 2.40E-2 2.65E-2 3.00E-2 2.73E-2 2.81E-2 2.93E-2 6.66E-4 0.0 0.0 0.0 +dft:excf 36 40 44 6.40E-2 6.70E-2 7.00E-2 6.40E-2 6.77E-2 7.01E-2 1.59E-3 0.0 0.0 0.0 +dft:diag 5 5 5 1.00E-3 1.00E-3 1.00E-3 6.80E-4 6.80E-4 6.80E-4 1.36E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.86E-5 3.08E-5 3.29E-5 8.23E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 3.00E-3 3.25E-3 4.00E-3 5.24E-4 5.28E-4 5.33E-4 1.33E-4 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.25E-3 4.00E-3 1.75E-3 1.75E-3 1.75E-3 4.38E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.29 0.29 0.29 0.30 0.30 0.30 7.39E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 1.00E-3 1.75E-3 2.00E-3 1.30E-3 1.34E-3 1.36E-3 4.11E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.50E-3 3.00E-3 3.74E-3 3.75E-3 3.76E-3 3.76E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.36 0.36 0.36 0.37 0.37 0.37 0.37 0.0 0.0 0.0 +dft:total 1 1 1 0.37 0.38 0.38 0.38 0.38 0.38 0.38 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.26D+02 + with a timing overhead of 1.36D-04s - Task times cpu: 4.8s wall: 4.8s - - + Task times cpu: 0.4s wall: 0.4s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 T T F F F 1.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -13351,12 +18367,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997-1 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -13368,7 +18384,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13383,7 +18399,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13392,18 +18408,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B97-1 Correlation (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -13412,151 +18422,157 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 18.2 + Time prior to 1st pass: 18.2 - Time after variat. SCF: 186.3 - Time prior to 1st pass: 186.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.8193453431 -2.75D+03 4.04D-03 5.47D-03 187.4 - d= 0,ls=0.0,diis 2 -2753.8200837251 -7.38D-04 5.64D-04 3.51D-04 188.4 - d= 0,ls=0.0,diis 3 -2753.8201081610 -2.44D-05 6.66D-05 1.86D-06 189.4 - d= 0,ls=0.0,diis 4 -2753.8201083700 -2.09D-07 7.27D-06 2.77D-08 190.5 + d= 0,ls=0.0,diis 1 -2753.8193455169 -2.75D+03 4.04D-03 5.47D-03 18.3 + d= 0,ls=0.0,diis 2 -2753.8200838786 -7.38D-04 5.64D-04 3.51D-04 18.3 + d= 0,ls=0.0,diis 3 -2753.8201081604 -2.43D-05 6.66D-05 1.86D-06 18.4 + d= 0,ls=0.0,diis 4 -2753.8201083696 -2.09D-07 7.27D-06 2.77D-08 18.5 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.820108370029 - One electron energy = -3828.738837141831 - Coulomb energy = 1170.945342565519 - Exchange-Corr. energy = -96.026613793716 + Total DFT energy = -2753.820108369585 + One electron energy = -3828.738838506449 + Coulomb energy = 1170.945343989010 + Exchange-Corr. energy = -96.026613852146 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999988000 - Total iterative time = 4.2s - + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-8.424738D+00 - MO Center= -6.2D-15, -4.3D-15, -7.6D-15, r^2= 9.7D-02 + MO Center= -8.2D-15, -3.9D-15, -5.6D-15, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.855716 1 Kr py 11 -0.679494 1 Kr pz - 7 -0.353469 1 Kr py 8 0.280678 1 Kr pz - + 10 -0.765959 1 Kr py 9 0.760274 1 Kr px + 7 0.316394 1 Kr py 6 -0.314045 1 Kr px + 11 -0.175431 1 Kr pz + Vector 9 Occ=2.000000D+00 E=-8.424738D+00 - MO Center= -4.8D-15, -6.7D-15, -6.7D-15, r^2= 9.7D-02 + MO Center= -6.5D-15, -6.7D-15, -4.9D-15, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.919272 1 Kr px 11 -0.483307 1 Kr pz - 6 -0.379722 1 Kr px 10 -0.341819 1 Kr py - 8 0.199639 1 Kr pz - + 11 0.912031 1 Kr pz 10 -0.517023 1 Kr py + 8 -0.376732 1 Kr pz 9 -0.310440 1 Kr px + 7 0.213566 1 Kr py + Vector 10 Occ=2.000000D+00 E=-3.905930D+00 - MO Center= 6.9D-15, 4.1D-17, 5.2D-15, r^2= 1.1D-01 + MO Center= -7.4D-16, 2.3D-15, 7.1D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.690734 1 Kr dxz 19 -0.250708 1 Kr dxy - 22 0.168325 1 Kr dyz - + 23 0.936201 1 Kr dzz 21 -0.615034 1 Kr dyy + 20 -0.369981 1 Kr dxz 18 -0.321167 1 Kr dxx + 19 0.257657 1 Kr dxy 22 0.228136 1 Kr dyz + Vector 11 Occ=2.000000D+00 E=-3.905930D+00 - MO Center= 6.9D-15, 7.7D-15, 1.2D-15, r^2= 1.1D-01 + MO Center= 6.4D-15, 6.1D-15, 1.1D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.688869 1 Kr dxy 20 0.269521 1 Kr dxz - + 18 0.887844 1 Kr dxx 21 -0.741842 1 Kr dyy + 19 -0.359564 1 Kr dxy 22 -0.264884 1 Kr dyz + 20 -0.227643 1 Kr dxz + Vector 12 Occ=2.000000D+00 E=-3.905930D+00 - MO Center= -3.3D-16, 5.9D-15, 6.8D-15, r^2= 1.1D-01 + MO Center= 4.9D-15, -1.2D-15, 7.2D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.711861 1 Kr dyz 20 -0.169317 1 Kr dxz - + 20 1.557949 1 Kr dxz 22 -0.570328 1 Kr dyz + 23 0.244210 1 Kr dzz 21 -0.205287 1 Kr dyy + Vector 13 Occ=2.000000D+00 E=-3.905930D+00 - MO Center= 3.1D-15, -4.4D-16, 7.1D-15, r^2= 1.1D-01 + MO Center= 1.8D-15, 5.9D-15, 3.5D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.952405 1 Kr dzz 18 -0.690574 1 Kr dxx - 21 -0.261831 1 Kr dyy 19 0.222600 1 Kr dxy - + 22 1.572822 1 Kr dyz 20 0.546521 1 Kr dxz + 19 -0.367813 1 Kr dxy + Vector 14 Occ=2.000000D+00 E=-3.905930D+00 - MO Center= 4.2D-15, 7.6D-15, 3.1D-16, r^2= 1.1D-01 + MO Center= 8.4D-15, 7.6D-15, 1.9D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.959314 1 Kr dyy 18 -0.702720 1 Kr dxx - 23 -0.256594 1 Kr dzz - + 19 1.621145 1 Kr dxy 18 0.277682 1 Kr dxx + 20 0.237695 1 Kr dxz 22 0.223261 1 Kr dyz + 23 -0.175310 1 Kr dzz + Vector 15 Occ=2.000000D+00 E=-1.197970D+00 MO Center= 2.0D-14, 2.0D-14, 2.0D-14, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648781 1 Kr s 3 0.471346 1 Kr s 5 -0.442029 1 Kr s 2 0.165780 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-5.653143D-01 - MO Center= -2.6D-14, 3.7D-15, -2.8D-14, r^2= 1.2D+00 + + Vector 16 Occ=2.000000D+00 E=-5.653142D-01 + MO Center= 3.5D-14, -9.3D-14, -1.4D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.676136 1 Kr py 14 -0.451744 1 Kr pz - 12 -0.363944 1 Kr px 10 0.311060 1 Kr py - 11 -0.207827 1 Kr pz 16 0.197281 1 Kr py - 9 -0.167435 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-5.653143D-01 - MO Center= -5.4D-14, -1.8D-14, 1.1D-14, r^2= 1.2D+00 + 14 0.711570 1 Kr pz 13 0.447559 1 Kr py + 11 0.327361 1 Kr pz 12 -0.295039 1 Kr px + 17 0.207619 1 Kr pz 10 0.205902 1 Kr py + + Vector 17 Occ=2.000000D+00 E=-5.653142D-01 + MO Center= -2.0D-13, -9.1D-15, -9.7D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.727337 1 Kr px 14 -0.512086 1 Kr pz - 9 0.334615 1 Kr px 11 -0.235588 1 Kr pz - 15 0.212220 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-5.653143D-01 - MO Center= -1.3D-13, -1.9D-13, -1.9D-13, r^2= 1.2D+00 + 12 0.815852 1 Kr px 9 0.375337 1 Kr px + 14 0.356676 1 Kr pz 15 0.238047 1 Kr px + 11 0.164091 1 Kr pz + + Vector 18 Occ=2.000000D+00 E=-5.653142D-01 + MO Center= -3.9D-14, -1.0D-13, 3.0D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.578006 1 Kr py 14 0.572175 1 Kr pz - 12 0.363612 1 Kr px 10 0.265915 1 Kr py - 11 0.263232 1 Kr pz 16 0.168649 1 Kr py - 9 0.167281 1 Kr px 17 0.166947 1 Kr pz - + 13 0.769756 1 Kr py 14 -0.400174 1 Kr pz + 10 0.354130 1 Kr py 16 0.224597 1 Kr py + 12 0.202547 1 Kr px 11 -0.184102 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 4.178661D-01 - MO Center= 2.8D-11, 5.0D-12, 2.2D-11, r^2= 3.6D+00 + MO Center= -4.8D-12, 2.1D-11, 4.8D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.990229 1 Kr px 12 -0.854963 1 Kr px - 17 0.780137 1 Kr pz 14 -0.673569 1 Kr pz - 9 -0.277879 1 Kr px 11 -0.218923 1 Kr pz - 16 0.180635 1 Kr py 13 -0.155960 1 Kr py - + 16 1.211555 1 Kr py 13 -1.046056 1 Kr py + 10 -0.339988 1 Kr py 15 -0.278590 1 Kr px + 17 0.276257 1 Kr pz 12 0.240534 1 Kr px + 14 -0.238520 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 4.178661D-01 - MO Center= -8.0D-12, 1.3D-11, 7.1D-12, r^2= 3.6D+00 + MO Center= -2.4D-12, -2.2D-12, 7.4D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.984473 1 Kr py 13 -0.849993 1 Kr py - 15 -0.603061 1 Kr px 17 0.537519 1 Kr pz - 12 0.520682 1 Kr px 14 -0.464093 1 Kr pz - 10 -0.276264 1 Kr py 9 0.169232 1 Kr px - 11 -0.150839 1 Kr pz - + 17 1.164493 1 Kr pz 14 -1.005422 1 Kr pz + 15 -0.376528 1 Kr px 16 -0.352107 1 Kr py + 11 -0.326781 1 Kr pz 12 0.325094 1 Kr px + 13 0.304009 1 Kr py + Vector 21 Occ=0.000000D+00 E= 4.178661D-01 - MO Center= 3.5D-12, 5.2D-12, -5.6D-12, r^2= 3.6D+00 + MO Center= 3.0D-11, 4.5D-12, 1.1D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.851033 1 Kr pz 16 0.787388 1 Kr py - 14 0.734781 1 Kr pz 13 -0.679830 1 Kr py - 15 0.526840 1 Kr px 12 -0.454873 1 Kr px - 11 0.238818 1 Kr pz 10 -0.220958 1 Kr py - + 15 1.184234 1 Kr px 12 -1.022467 1 Kr px + 17 0.435241 1 Kr pz 14 -0.375787 1 Kr pz + 9 -0.332321 1 Kr px 16 0.173064 1 Kr py + Vector 22 Occ=0.000000D+00 E= 4.202989D-01 MO Center= -2.3D-11, -2.3D-11, -2.3D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -13565,47 +18581,46 @@ set dft:direct F 24 -0.758527 1 Kr dxx 27 -0.758527 1 Kr dyy 29 -0.758527 1 Kr dzz 3 -0.328607 1 Kr s 2 0.187819 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.682316D-01 - MO Center= 1.7D-14, 4.3D-15, -1.5D-15, r^2= 1.2D+00 + MO Center= 1.1D-14, 1.6D-14, 1.7D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -1.208371 1 Kr dxz 25 1.200421 1 Kr dxy - 28 -0.456809 1 Kr dyz 20 0.262769 1 Kr dxz - 19 -0.261040 1 Kr dxy - + 28 1.608754 1 Kr dyz 26 0.481028 1 Kr dxz + 25 0.356976 1 Kr dxy 22 -0.349835 1 Kr dyz + 24 0.208410 1 Kr dxx 29 -0.203737 1 Kr dzz + Vector 24 Occ=0.000000D+00 E= 6.682316D-01 - MO Center= 1.2D-14, 1.4D-14, 1.4D-14, r^2= 1.2D+00 + MO Center= 2.1D-14, 9.0D-15, 9.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.283845 1 Kr dxz 25 1.157507 1 Kr dxy - 28 -0.337674 1 Kr dyz 20 -0.279181 1 Kr dxz - 19 -0.251708 1 Kr dxy - + 24 0.996623 1 Kr dxx 29 -0.503497 1 Kr dzz + 27 -0.493126 1 Kr dyy 28 -0.318467 1 Kr dyz + 18 -0.216723 1 Kr dxx 26 -0.155486 1 Kr dxz + Vector 25 Occ=0.000000D+00 E= 6.682316D-01 - MO Center= 3.4D-15, 8.9D-15, 1.9D-14, r^2= 1.2D+00 + MO Center= 5.2D-16, 1.7D-14, 1.5D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.935852 1 Kr dzz 27 -0.638037 1 Kr dyy - 28 -0.600376 1 Kr dyz 24 -0.297815 1 Kr dxx - 23 -0.203508 1 Kr dzz - + 27 0.889318 1 Kr dyy 29 -0.861724 1 Kr dzz + 28 -0.214269 1 Kr dyz 21 -0.193389 1 Kr dyy + 23 0.187388 1 Kr dzz + Vector 26 Occ=0.000000D+00 E= 6.682316D-01 - MO Center= 4.0D-15, 1.5D-14, 2.1D-14, r^2= 1.2D+00 + MO Center= 8.6D-15, 1.7D-14, 5.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.557340 1 Kr dyz 25 0.571522 1 Kr dxy - 22 -0.338655 1 Kr dyz 29 0.328200 1 Kr dzz - 27 -0.263269 1 Kr dyy - + 25 1.552736 1 Kr dxy 26 0.637272 1 Kr dxz + 28 -0.534585 1 Kr dyz 19 -0.337654 1 Kr dxy + Vector 27 Occ=0.000000D+00 E= 6.682316D-01 - MO Center= 2.0D-14, 1.3D-14, 1.9D-15, r^2= 1.2D+00 + MO Center= 1.6D-14, -5.2D-15, 8.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.972197 1 Kr dxx 27 -0.746269 1 Kr dyy - 29 -0.225928 1 Kr dzz 18 -0.211411 1 Kr dxx - 21 0.162282 1 Kr dyy - + 26 1.566871 1 Kr dxz 25 -0.751420 1 Kr dxy + 20 -0.340727 1 Kr dxz 28 -0.309252 1 Kr dyz + 19 0.163402 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 2.062660D+00 MO Center= -5.4D-15, -5.4D-15, -5.4D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -13614,22 +18629,126 @@ set dft:direct F 27 -1.954696 1 Kr dyy 29 -1.954696 1 Kr dzz 3 -0.924323 1 Kr s 4 -0.577012 1 Kr s 2 -0.166155 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 7.50E-4 1.00E-3 2.01E-4 2.02E-4 2.03E-4 5.08E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.22E-2 6.40E-2 6.39E-2 6.39E-2 6.39E-2 6.39E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.29 0.29 0.29 0.30 0.30 0.30 7.41E-2 0.0 0.0 0.0 +dft:xcrho 36 40 44 2.90E-2 3.22E-2 3.70E-2 3.15E-2 3.32E-2 3.60E-2 8.19E-4 0.0 0.0 0.0 +dft:tabcd 36 40 44 4.40E-2 4.52E-2 4.70E-2 4.24E-2 4.45E-2 4.61E-2 1.05E-3 0.0 0.0 0.0 +dft:ebf 36 40 44 2.80E-2 2.87E-2 3.10E-2 2.74E-2 2.83E-2 2.97E-2 6.74E-4 0.0 0.0 0.0 +dft:excf 36 40 44 6.30E-2 6.70E-2 7.00E-2 6.42E-2 6.77E-2 7.16E-2 1.63E-3 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 0.0 0.0 6.75E-4 6.76E-4 6.77E-4 1.35E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.05E-5 3.14E-5 3.27E-5 8.17E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 0.0 7.50E-4 1.00E-3 5.13E-4 5.15E-4 5.18E-4 1.29E-4 0.0 0.0 0.0 +dft:diis 4 4 4 9.99E-4 1.75E-3 2.00E-3 1.72E-3 1.72E-3 1.72E-3 4.31E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.29 0.30 0.30 0.30 0.30 0.30 7.42E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 9.99E-4 1.00E-3 1.00E-3 1.29E-3 1.32E-3 1.33E-3 4.04E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 3.83E-3 3.84E-3 3.85E-3 3.85E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.36 0.36 0.37 0.37 0.37 0.37 0.37 0.0 0.0 0.0 +dft:total 1 1 1 0.37 0.38 0.38 0.38 0.38 0.38 0.38 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.26D+02 + with a timing overhead of 9.04D-05s - Task times cpu: 4.8s wall: 4.8s - - + Task times cpu: 0.4s wall: 0.4s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 T T F F F 1.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -13647,12 +18766,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -13664,7 +18783,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13679,7 +18798,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13688,18 +18807,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 LYP Correlation (C Lee, W Yang, RG Parr, Phys.Rev.B 37, 785 (1988) doi:10.1103/PhysRevB.37.785) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -13708,218 +18821,333 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 18.6 + Time prior to 1st pass: 18.6 - Time after variat. SCF: 191.1 - Time prior to 1st pass: 191.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.1886175278 -2.75D+03 2.53D-03 1.91D-03 192.1 - d= 0,ls=0.0,diis 2 -2753.1889090083 -2.91D-04 3.92D-04 1.47D-04 193.0 - d= 0,ls=0.0,diis 3 -2753.1889208791 -1.19D-05 3.54D-05 4.26D-07 193.9 - d= 0,ls=0.0,diis 4 -2753.1889209093 -3.02D-08 2.98D-06 1.43D-09 194.9 + d= 0,ls=0.0,diis 1 -2753.1886175017 -2.75D+03 2.53D-03 1.91D-03 18.6 + d= 0,ls=0.0,diis 2 -2753.1889089839 -2.91D-04 3.92D-04 1.47D-04 18.7 + d= 0,ls=0.0,diis 3 -2753.1889208786 -1.19D-05 3.54D-05 4.26D-07 18.8 + d= 0,ls=0.0,diis 4 -2753.1889209088 -3.02D-08 2.98D-06 1.43D-09 18.8 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.188920909275 - One electron energy = -3828.395998504147 - Coulomb energy = 1170.587562436522 - Exchange-Corr. energy = -95.380484841650 + Total DFT energy = -2753.188920908773 + One electron energy = -3828.395998302002 + Coulomb energy = 1170.587562227048 + Exchange-Corr. energy = -95.380484833819 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987498 - Total iterative time = 3.8s - + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-8.415249D+00 - MO Center= -3.0D-18, 9.8D-17, 2.2D-16, r^2= 9.7D-02 + MO Center= 2.9D-16, 2.7D-16, 2.1D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.036074 1 Kr px 6 -0.427972 1 Kr px - 10 0.317487 1 Kr py - + 10 0.755160 1 Kr py 9 0.709570 1 Kr px + 11 -0.348619 1 Kr pz 7 -0.311935 1 Kr py + 6 -0.293103 1 Kr px + Vector 9 Occ=2.000000D+00 E=-8.415249D+00 - MO Center= 1.9D-16, 3.5D-16, 2.1D-16, r^2= 9.7D-02 + MO Center= 1.4D-16, 4.5D-17, -1.4D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.033158 1 Kr py 7 -0.426768 1 Kr py - 9 -0.286660 1 Kr px 11 -0.213782 1 Kr pz - + 11 0.904871 1 Kr pz 10 0.586666 1 Kr py + 8 -0.373776 1 Kr pz 7 -0.242335 1 Kr py + 9 -0.179788 1 Kr px + Vector 10 Occ=2.000000D+00 E=-3.891808D+00 - MO Center= -1.0D-16, 1.8D-17, -1.7D-16, r^2= 1.1D-01 + MO Center= -2.3D-16, -5.7D-18, 4.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.456723 1 Kr dyz 20 -0.661928 1 Kr dxz - 19 0.640458 1 Kr dxy - + 18 0.937545 1 Kr dxx 23 -0.635701 1 Kr dzz + 22 0.408294 1 Kr dyz 21 -0.301843 1 Kr dyy + 19 0.173024 1 Kr dxy 20 -0.159634 1 Kr dxz + Vector 11 Occ=2.000000D+00 E=-3.891808D+00 - MO Center= -8.8D-17, -1.3D-16, -8.2D-17, r^2= 1.1D-01 + MO Center= -3.3D-17, -1.0D-16, -2.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.421255 1 Kr dxy 20 0.956165 1 Kr dxz - 22 -0.190304 1 Kr dyz - + 22 1.224318 1 Kr dyz 20 0.771939 1 Kr dxz + 21 0.536904 1 Kr dyy 23 -0.307124 1 Kr dzz + 18 -0.229780 1 Kr dxx + Vector 12 Occ=2.000000D+00 E=-3.891808D+00 - MO Center= 8.9D-18, 4.3D-17, -1.1D-16, r^2= 1.1D-01 + MO Center= 3.3D-17, -5.7D-17, -1.4D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.271869 1 Kr dxz 22 0.900811 1 Kr dyz - 19 -0.734974 1 Kr dxy - + 22 1.119245 1 Kr dyz 20 -0.621856 1 Kr dxz + 23 0.593027 1 Kr dzz 21 -0.506285 1 Kr dyy + 19 0.316359 1 Kr dxy + Vector 13 Occ=2.000000D+00 E=-3.891808D+00 - MO Center= -3.9D-17, -7.2D-18, -8.9D-17, r^2= 1.1D-01 + MO Center= -2.6D-16, -1.1D-16, 2.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.932658 1 Kr dzz 18 -0.766329 1 Kr dxx - 21 -0.166328 1 Kr dyy - + 19 1.683074 1 Kr dxy 20 0.209551 1 Kr dxz + 22 -0.204496 1 Kr dyz + Vector 14 Occ=2.000000D+00 E=-3.891808D+00 - MO Center= -3.2D-17, -3.5D-16, -1.5D-17, r^2= 1.1D-01 + MO Center= -2.4D-16, -8.9D-17, -2.8D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.981016 1 Kr dyy 18 -0.634402 1 Kr dxx - 23 -0.346614 1 Kr dzz - + 20 1.385123 1 Kr dxz 21 -0.580993 1 Kr dyy + 23 0.371271 1 Kr dzz 18 0.209722 1 Kr dxx + Vector 15 Occ=2.000000D+00 E=-1.189909D+00 - MO Center= -1.3D-15, -1.7D-15, -8.5D-16, r^2= 8.4D-01 + MO Center= -1.2D-15, -1.2D-15, -9.3D-16, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648413 1 Kr s 3 0.474621 1 Kr s 5 -0.446793 1 Kr s 2 0.165618 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-5.568298D-01 - MO Center= 8.0D-16, 3.8D-15, -8.1D-16, r^2= 1.2D+00 + MO Center= 1.3D-15, 1.8D-15, 4.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.836039 1 Kr py 10 0.385358 1 Kr py - 12 0.254203 1 Kr px 16 0.250324 1 Kr py - + 14 0.828814 1 Kr pz 11 0.382027 1 Kr pz + 13 0.267291 1 Kr py 17 0.248161 1 Kr pz + 12 0.164314 1 Kr px + Vector 17 Occ=2.000000D+00 E=-5.568298D-01 - MO Center= 4.3D-15, -4.6D-16, 3.1D-15, r^2= 1.2D+00 + MO Center= 1.2D-15, -7.5D-16, 3.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.696377 1 Kr px 14 0.535448 1 Kr pz - 9 0.320983 1 Kr px 11 0.246805 1 Kr pz - 15 0.208507 1 Kr px 17 0.160322 1 Kr pz - + 12 0.802938 1 Kr px 13 -0.373035 1 Kr py + 9 0.370100 1 Kr px 15 0.240413 1 Kr px + 10 -0.171944 1 Kr py + Vector 18 Occ=2.000000D+00 E=-5.568298D-01 - MO Center= -1.1D-15, 8.7D-16, 1.8D-15, r^2= 1.2D+00 + MO Center= 1.4D-15, 2.9D-15, -1.2D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.690562 1 Kr pz 12 -0.485610 1 Kr px - 11 0.318302 1 Kr pz 13 0.269600 1 Kr py - 9 -0.223833 1 Kr px 17 0.206766 1 Kr pz - + 13 0.758140 1 Kr py 10 0.349452 1 Kr py + 12 0.337147 1 Kr px 14 -0.311339 1 Kr pz + 16 0.227000 1 Kr py 9 0.155402 1 Kr px + Vector 19 Occ=0.000000D+00 E= 4.141313D-01 - MO Center= -1.7D-13, 2.5D-14, 5.9D-15, r^2= 3.6D+00 + MO Center= -9.3D-15, -1.9D-13, -1.8D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.257994 1 Kr px 12 -1.090835 1 Kr px - 9 -0.355150 1 Kr px 16 -0.186427 1 Kr py - 13 0.161655 1 Kr py - + 16 0.927630 1 Kr py 17 0.869673 1 Kr pz + 13 -0.804369 1 Kr py 14 -0.754113 1 Kr pz + 10 -0.261883 1 Kr py 11 -0.245521 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 4.141313D-01 - MO Center= -3.9D-15, 1.5D-14, -1.7D-13, r^2= 3.6D+00 + MO Center= -5.0D-15, 1.3D-14, -1.4D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.267514 1 Kr pz 14 -1.099090 1 Kr pz - 11 -0.357837 1 Kr pz - + 17 -0.893076 1 Kr pz 16 0.852565 1 Kr py + 14 0.774406 1 Kr pz 13 -0.739278 1 Kr py + 15 -0.307418 1 Kr px 12 0.266569 1 Kr px + 11 0.252128 1 Kr pz 10 -0.240691 1 Kr py + Vector 21 Occ=0.000000D+00 E= 4.141313D-01 - MO Center= -4.0D-14, -2.6D-13, -2.1D-14, r^2= 3.6D+00 + MO Center= -1.6D-13, -2.3D-14, 3.3D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.253977 1 Kr py 13 -1.087351 1 Kr py - 10 -0.354016 1 Kr py 15 0.189177 1 Kr px - 12 -0.164040 1 Kr px - + 15 1.233825 1 Kr px 12 -1.069877 1 Kr px + 9 -0.348326 1 Kr px 17 -0.255032 1 Kr pz + 14 0.221144 1 Kr pz 16 0.177743 1 Kr py + 13 -0.154125 1 Kr py + Vector 22 Occ=0.000000D+00 E= 4.243622D-01 - MO Center= 2.1D-13, 2.2D-13, 1.9D-13, r^2= 2.8D+00 + MO Center= 1.7D-13, 2.0D-13, 1.6D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.650160 1 Kr s 4 1.892063 1 Kr s 24 -0.761463 1 Kr dxx 27 -0.761463 1 Kr dyy 29 -0.761463 1 Kr dzz 3 -0.327476 1 Kr s 2 0.187331 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.777944D-01 - MO Center= -6.3D-16, 3.4D-18, -1.3D-16, r^2= 1.2D+00 + MO Center= -5.6D-16, -1.5D-16, 2.6D-18, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.969654 1 Kr dxx 27 -0.755338 1 Kr dyy - 29 -0.214316 1 Kr dzz 18 -0.211246 1 Kr dxx - 21 0.164556 1 Kr dyy - + 24 1.003027 1 Kr dxx 27 -0.653172 1 Kr dyy + 29 -0.349855 1 Kr dzz 18 -0.218517 1 Kr dxx + Vector 24 Occ=0.000000D+00 E= 6.777944D-01 - MO Center= -3.6D-16, 2.2D-16, -2.8D-16, r^2= 1.2D+00 + MO Center= -1.0D-16, 4.4D-16, 8.6D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.462017 1 Kr dxz 25 0.489371 1 Kr dxy - 29 -0.463700 1 Kr dzz 20 -0.318511 1 Kr dxz - 27 0.293663 1 Kr dyy 28 -0.281897 1 Kr dyz - 24 0.170037 1 Kr dxx - + 29 0.939052 1 Kr dzz 27 -0.764830 1 Kr dyy + 26 0.325984 1 Kr dxz 23 -0.204579 1 Kr dzz + 24 -0.174222 1 Kr dxx 21 0.166624 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 6.777944D-01 - MO Center= 2.5D-16, 4.9D-16, 6.1D-16, r^2= 1.2D+00 + MO Center= -4.1D-16, 5.9D-17, -3.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.866192 1 Kr dzz 26 0.803359 1 Kr dxz - 27 -0.608922 1 Kr dyy 24 -0.257270 1 Kr dxx - 25 0.254352 1 Kr dxy 23 -0.188706 1 Kr dzz - 28 0.179371 1 Kr dyz 20 -0.175018 1 Kr dxz - + 25 1.333446 1 Kr dxy 26 -0.840449 1 Kr dxz + 28 0.780742 1 Kr dyz 19 -0.290501 1 Kr dxy + 20 0.183098 1 Kr dxz 22 -0.170090 1 Kr dyz + Vector 26 Occ=0.000000D+00 E= 6.777944D-01 - MO Center= 2.0D-18, -2.6D-16, -2.2D-16, r^2= 1.2D+00 + MO Center= -8.2D-17, -2.0D-16, -3.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.639761 1 Kr dyz 25 -0.493456 1 Kr dxy - 22 -0.357234 1 Kr dyz 26 0.325828 1 Kr dxz - 29 -0.159273 1 Kr dzz - + 26 1.145009 1 Kr dxz 25 1.135082 1 Kr dxy + 28 -0.651177 1 Kr dyz 20 -0.249449 1 Kr dxz + 19 -0.247286 1 Kr dxy 29 -0.168900 1 Kr dzz + Vector 27 Occ=0.000000D+00 E= 6.777944D-01 - MO Center= 4.4D-16, 1.1D-16, -3.4D-17, r^2= 1.2D+00 + MO Center= -2.0D-16, -3.5D-16, -1.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.602657 1 Kr dxy 28 0.562336 1 Kr dyz - 26 -0.474391 1 Kr dxz 19 -0.349151 1 Kr dxy - + 28 1.439349 1 Kr dyz 26 0.995426 1 Kr dxz + 22 -0.313573 1 Kr dyz 20 -0.216861 1 Kr dxz + 25 -0.202897 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 2.064989D+00 - MO Center= -7.6D-18, -5.7D-17, -6.7D-17, r^2= 1.7D+00 + MO Center= -5.8D-17, -1.4D-17, -2.9D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.940790 1 Kr s 24 -1.953576 1 Kr dxx 27 -1.953576 1 Kr dyy 29 -1.953576 1 Kr dzz 3 -0.924201 1 Kr s 4 -0.578677 1 Kr s 2 -0.166098 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.95E-4 1.97E-4 1.99E-4 4.98E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.90E-2 6.25E-2 6.40E-2 6.43E-2 6.43E-2 6.43E-2 6.43E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.23 0.23 0.23 0.23 0.23 0.23 5.85E-2 0.0 0.0 0.0 +dft:xcrho 32 40 44 3.30E-2 3.60E-2 3.80E-2 3.38E-2 3.52E-2 3.64E-2 8.27E-4 0.0 0.0 0.0 +dft:tabcd 32 40 44 4.50E-2 4.62E-2 4.80E-2 4.55E-2 4.71E-2 4.90E-2 1.11E-3 0.0 0.0 0.0 +dft:ebf 32 40 44 2.40E-2 2.75E-2 3.20E-2 2.76E-2 2.82E-2 2.95E-2 6.71E-4 0.0 0.0 0.0 +dft:excf 32 40 44 3.00E-3 4.00E-3 5.00E-3 4.15E-3 4.28E-3 4.45E-3 1.01E-4 0.0 0.0 0.0 +dft:diag 5 5 5 2.00E-3 2.00E-3 2.00E-3 6.86E-4 6.87E-4 6.87E-4 1.37E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.12E-5 3.28E-5 3.50E-5 8.76E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 0.0 0.0 0.0 5.00E-4 5.02E-4 5.06E-4 1.26E-4 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.75E-3 2.00E-3 1.71E-3 1.71E-3 1.71E-3 4.27E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.23 0.23 0.23 0.23 0.23 0.23 5.86E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 0.0 7.50E-4 1.00E-3 1.46E-3 1.50E-3 1.51E-3 4.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.00E-3 3.00E-3 3.86E-3 3.88E-3 3.88E-3 3.88E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.30 0.30 0.30 0.31 0.31 0.31 0.31 0.0 0.0 0.0 +dft:total 1 1 1 0.31 0.32 0.32 0.32 0.32 0.32 0.32 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.26D+02 + with a timing overhead of 9.04D-05s - Task times cpu: 4.4s wall: 4.4s - - + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 T F F F F 1.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -13937,12 +19165,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -13954,7 +19182,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13969,7 +19197,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13978,18 +19206,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew81 Correlation (JP Perdew, A Zunger, Phys.Rev. B 23, 5048 (1981) doi:10.1103/PhysRevB.23.5048) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -13998,213 +19220,330 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 18.9 + Time prior to 1st pass: 18.9 - Time after variat. SCF: 195.5 - Time prior to 1st pass: 195.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2754.7046651176 -2.75D+03 4.38D-03 6.78D-03 196.4 - d= 0,ls=0.0,diis 2 -2754.7055248330 -8.60D-04 6.45D-04 4.36D-04 197.3 - d= 0,ls=0.0,diis 3 -2754.7055571276 -3.23D-05 7.27D-05 2.18D-06 198.2 - d= 0,ls=0.0,diis 4 -2754.7055573119 -1.84D-07 4.01D-06 8.20D-09 199.1 + d= 0,ls=0.0,diis 1 -2754.7046650162 -2.75D+03 4.38D-03 6.78D-03 18.9 + d= 0,ls=0.0,diis 2 -2754.7055247437 -8.60D-04 6.45D-04 4.36D-04 19.0 + d= 0,ls=0.0,diis 3 -2754.7055571272 -3.24D-05 7.27D-05 2.18D-06 19.0 + d= 0,ls=0.0,diis 4 -2754.7055573114 -1.84D-07 4.01D-06 8.19D-09 19.0 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2754.705557311893 - One electron energy = -3828.843068690119 - Coulomb energy = 1171.055447652898 - Exchange-Corr. energy = -96.917936274672 + Total DFT energy = -2754.705557311374 + One electron energy = -3828.843067528628 + Coulomb energy = 1171.055446443286 + Exchange-Corr. energy = -96.917936226032 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 35.999999988061 - - Total iterative time = 3.6s + Numeric. integr. density = 35.999999988057 + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-8.444574D+00 - MO Center= 1.6D-16, 1.5D-16, 4.4D-16, r^2= 9.7D-02 + MO Center= 7.1D-16, 1.2D-15, 9.9D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.921719 1 Kr pz 9 -0.442863 1 Kr px - 10 -0.387593 1 Kr py 8 -0.380642 1 Kr pz - 6 0.182889 1 Kr px 7 0.160064 1 Kr py - + 10 0.733392 1 Kr py 11 0.730515 1 Kr pz + 9 0.352712 1 Kr px 7 -0.302869 1 Kr py + 8 -0.301681 1 Kr pz + Vector 9 Occ=2.000000D+00 E=-8.444574D+00 - MO Center= 1.4D-16, 2.0D-16, 1.8D-16, r^2= 9.7D-02 + MO Center= 3.4D-16, -4.2D-17, 3.0D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.836106 1 Kr py 9 -0.704755 1 Kr px - 7 -0.345287 1 Kr py 6 0.291043 1 Kr px - + 10 0.803745 1 Kr py 11 -0.718712 1 Kr pz + 7 -0.331923 1 Kr py 8 0.296807 1 Kr pz + 9 -0.182669 1 Kr px + Vector 10 Occ=2.000000D+00 E=-3.919611D+00 - MO Center= -2.3D-16, -2.4D-16, -2.3D-16, r^2= 1.1D-01 + MO Center= -1.7D-16, -2.4D-17, -3.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.182183 1 Kr dxz 22 1.007110 1 Kr dyz - 19 0.747165 1 Kr dxy - + 18 0.972587 1 Kr dxx 23 -0.607673 1 Kr dzz + 21 -0.364915 1 Kr dyy 20 -0.243132 1 Kr dxz + Vector 11 Occ=2.000000D+00 E=-3.919611D+00 - MO Center= -1.4D-16, -1.2D-16, 7.6D-17, r^2= 1.1D-01 + MO Center= 3.0D-17, -2.0D-16, -8.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.534940 1 Kr dxy 22 -0.675288 1 Kr dyz - 20 -0.395993 1 Kr dxz - + 21 0.817633 1 Kr dyy 23 -0.751317 1 Kr dzz + 20 0.537618 1 Kr dxz 22 -0.438395 1 Kr dyz + Vector 12 Occ=2.000000D+00 E=-3.919611D+00 - MO Center= 3.9D-18, -1.6D-17, -2.1D-16, r^2= 1.1D-01 + MO Center= 3.2D-17, -1.7D-16, -1.5D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.224842 1 Kr dyz 20 1.190280 1 Kr dxz - 19 -0.232067 1 Kr dxy - + 22 1.613854 1 Kr dyz 19 -0.353374 1 Kr dxy + 21 0.280682 1 Kr dyy 23 -0.174736 1 Kr dzz + Vector 13 Occ=2.000000D+00 E=-3.919611D+00 - MO Center= -1.0D-16, -1.9D-16, -3.3D-17, r^2= 1.1D-01 + MO Center= -2.5D-16, -2.9D-18, -1.6D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.977479 1 Kr dyy 18 -0.650097 1 Kr dxx - 23 -0.327382 1 Kr dzz - + 20 1.455721 1 Kr dxz 19 -0.771945 1 Kr dxy + 21 -0.291120 1 Kr dyy 18 0.151214 1 Kr dxx + Vector 14 Occ=2.000000D+00 E=-3.919611D+00 - MO Center= -1.2D-16, -8.9D-18, -3.9D-16, r^2= 1.1D-01 + MO Center= -2.9D-16, -1.5D-16, -1.5D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.939273 1 Kr dzz 18 -0.753029 1 Kr dxx - 21 -0.186244 1 Kr dyy - + 19 1.494786 1 Kr dxy 20 0.709372 1 Kr dxz + 22 0.397553 1 Kr dyz 21 -0.158813 1 Kr dyy + Vector 15 Occ=2.000000D+00 E=-1.208237D+00 - MO Center= -1.5D-15, -2.6D-15, -2.1D-15, r^2= 8.4D-01 + MO Center= -1.6D-15, -2.4D-15, -2.4D-15, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650140 1 Kr s 3 0.472523 1 Kr s 5 -0.440174 1 Kr s 2 0.165566 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-5.748568D-01 - MO Center= 1.5D-15, 7.6D-15, 6.8D-15, r^2= 1.2D+00 + MO Center= 9.9D-15, 9.5D-16, 3.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.670321 1 Kr py 14 0.573593 1 Kr pz - 10 0.308086 1 Kr py 11 0.263629 1 Kr pz - 16 0.194962 1 Kr py 17 0.166829 1 Kr pz - + 12 0.826927 1 Kr px 9 0.380063 1 Kr px + 14 0.296831 1 Kr pz 15 0.240511 1 Kr px + 13 0.150952 1 Kr py + Vector 17 Occ=2.000000D+00 E=-5.748568D-01 - MO Center= 5.5D-16, -1.4D-15, 1.2D-15, r^2= 1.2D+00 + MO Center= -1.9D-15, 7.3D-15, 4.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.660884 1 Kr pz 13 -0.587294 1 Kr py - 11 0.303749 1 Kr pz 10 -0.269926 1 Kr py - 17 0.192217 1 Kr pz 16 -0.170814 1 Kr py - + 13 0.631007 1 Kr py 14 0.547204 1 Kr pz + 12 -0.311611 1 Kr px 10 0.290017 1 Kr py + 11 0.251500 1 Kr pz 16 0.183528 1 Kr py + 17 0.159154 1 Kr pz + Vector 18 Occ=2.000000D+00 E=-5.748568D-01 - MO Center= 5.4D-15, 1.1D-15, 1.9D-16, r^2= 1.2D+00 + MO Center= 2.3D-16, 2.0D-15, 4.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.874825 1 Kr px 9 0.402078 1 Kr px - 15 0.254442 1 Kr px 14 -0.170075 1 Kr pz - + 14 -0.638092 1 Kr pz 13 0.611348 1 Kr py + 11 -0.293273 1 Kr pz 10 0.280982 1 Kr py + 17 -0.185588 1 Kr pz 16 0.177810 1 Kr py + Vector 19 Occ=0.000000D+00 E= 4.055324D-01 - MO Center= -3.8D-14, -1.4D-15, -3.0D-13, r^2= 3.6D+00 + MO Center= 4.9D-14, -5.4D-14, -1.8D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.263881 1 Kr pz 14 -1.090657 1 Kr pz - 11 -0.354190 1 Kr pz 15 0.157085 1 Kr px - + 16 0.945846 1 Kr py 15 -0.852305 1 Kr px + 13 -0.816211 1 Kr py 12 0.735491 1 Kr px + 10 -0.265064 1 Kr py 9 0.238850 1 Kr px + Vector 20 Occ=0.000000D+00 E= 4.055324D-01 - MO Center= -1.4D-14, -3.9D-13, 4.5D-15, r^2= 3.6D+00 + MO Center= -3.2D-13, -2.9D-13, -7.7D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.272740 1 Kr py 13 -1.098302 1 Kr py - 10 -0.356672 1 Kr py - + 15 0.935532 1 Kr px 16 0.835272 1 Kr py + 12 -0.807310 1 Kr px 13 -0.720792 1 Kr py + 9 -0.262173 1 Kr px 10 -0.234076 1 Kr py + 17 0.221898 1 Kr pz 14 -0.191485 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 4.055324D-01 - MO Center= -2.2D-13, 8.2D-15, 2.8D-14, r^2= 3.6D+00 + MO Center= 2.9D-14, 3.5D-14, -2.5D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.263085 1 Kr px 12 -1.089970 1 Kr px - 9 -0.353967 1 Kr px 17 -0.156684 1 Kr pz - + 17 1.253719 1 Kr pz 14 -1.081887 1 Kr pz + 11 -0.351342 1 Kr pz 16 -0.172725 1 Kr py + Vector 22 Occ=0.000000D+00 E= 4.137624D-01 - MO Center= 2.7D-13, 3.8D-13, 2.6D-13, r^2= 2.8D+00 + MO Center= 2.4D-13, 3.1D-13, 3.3D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.640526 1 Kr s 4 1.893175 1 Kr s 24 -0.756397 1 Kr dxx 27 -0.756397 1 Kr dyy 29 -0.756397 1 Kr dzz 3 -0.327258 1 Kr s 2 0.187668 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.588467D-01 - MO Center= 4.8D-17, -3.9D-17, 1.1D-16, r^2= 1.2D+00 + MO Center= -2.3D-15, -1.7D-15, -4.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.902188 1 Kr dzz 27 0.828287 1 Kr dyy - 26 -0.242610 1 Kr dxz 23 0.196037 1 Kr dzz - 28 0.194432 1 Kr dyz 21 -0.179979 1 Kr dyy - + 24 0.994750 1 Kr dxx 27 -0.664753 1 Kr dyy + 29 -0.329997 1 Kr dzz 18 -0.216150 1 Kr dxx + 26 0.165378 1 Kr dxz + Vector 24 Occ=0.000000D+00 E= 6.588467D-01 - MO Center= -8.5D-16, -1.3D-15, -4.0D-18, r^2= 1.2D+00 + MO Center= 9.9D-16, -2.5D-15, -2.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.757227 1 Kr dxy 19 -0.381829 1 Kr dxy - + 29 0.948695 1 Kr dzz 27 -0.745022 1 Kr dyy + 25 0.276589 1 Kr dxy 23 -0.206143 1 Kr dzz + 26 0.206739 1 Kr dxz 24 -0.203673 1 Kr dxx + 21 0.161886 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 6.588467D-01 - MO Center= -1.8D-16, -1.3D-16, -8.5D-16, r^2= 1.2D+00 + MO Center= -7.4D-16, -3.4D-16, -3.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.344159 1 Kr dyz 26 1.137380 1 Kr dxz - 22 -0.292074 1 Kr dyz 20 -0.247142 1 Kr dxz - + 26 1.351344 1 Kr dxz 25 0.955059 1 Kr dxy + 28 0.530748 1 Kr dyz 20 -0.293635 1 Kr dxz + 19 -0.207526 1 Kr dxy 27 0.166216 1 Kr dyy + Vector 26 Occ=0.000000D+00 E= 6.588467D-01 - MO Center= 6.0D-16, -4.3D-16, -4.4D-16, r^2= 1.2D+00 + MO Center= 2.2D-16, -7.2D-16, -2.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.324332 1 Kr dxz 28 -1.102998 1 Kr dyz - 20 -0.287765 1 Kr dxz 22 0.239671 1 Kr dyz - 27 0.212564 1 Kr dyy - + 28 1.678170 1 Kr dyz 26 -0.454541 1 Kr dxz + 22 -0.364651 1 Kr dyz 25 -0.226969 1 Kr dxy + Vector 27 Occ=0.000000D+00 E= 6.588467D-01 - MO Center= -7.7D-16, -1.5D-16, -1.3D-15, r^2= 1.2D+00 + MO Center= -8.2D-16, 1.4D-16, -7.4D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.009657 1 Kr dxx 27 -0.551210 1 Kr dyy - 29 -0.458446 1 Kr dzz 18 -0.219389 1 Kr dxx - 28 -0.198841 1 Kr dyz - + 25 1.441078 1 Kr dxy 26 -1.006993 1 Kr dxz + 19 -0.313133 1 Kr dxy 20 0.218810 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 2.050022D+00 - MO Center= -2.4D-16, -2.7D-16, -3.1D-16, r^2= 1.7D+00 + MO Center= -3.1D-16, -2.9D-16, -3.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.950213 1 Kr s 24 -1.955453 1 Kr dxx 27 -1.955453 1 Kr dyy 29 -1.955453 1 Kr dzz 3 -0.925013 1 Kr s 4 -0.574406 1 Kr s 2 -0.165542 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.98E-4 1.99E-4 2.00E-4 5.00E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.22E-2 6.40E-2 6.38E-2 6.38E-2 6.38E-2 6.38E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.14 0.14 0.14 0.14 0.14 0.14 3.62E-2 0.0 0.0 0.0 +dft:xcrho 36 40 44 1.20E-2 1.35E-2 1.50E-2 1.27E-2 1.30E-2 1.35E-2 3.07E-4 0.0 0.0 0.0 +dft:tabcd 36 40 44 7.00E-3 8.75E-3 1.00E-2 8.79E-3 9.09E-3 9.35E-3 2.12E-4 0.0 0.0 0.0 +dft:ebf 36 40 44 8.00E-3 8.75E-3 9.00E-3 8.60E-3 8.88E-3 9.24E-3 2.10E-4 0.0 0.0 0.0 +dft:excf 36 40 44 1.00E-3 2.25E-3 4.00E-3 1.94E-3 2.02E-3 2.09E-3 4.76E-5 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 0.0 0.0 6.73E-4 6.74E-4 6.77E-4 1.35E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 2.50E-4 1.00E-3 2.91E-5 3.14E-5 3.41E-5 8.52E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 9.99E-4 1.00E-3 1.00E-3 5.09E-4 5.10E-4 5.11E-4 1.28E-4 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 1.71E-3 1.72E-3 1.72E-3 4.29E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.14 0.14 0.14 0.15 0.15 0.15 3.63E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 4.00E-3 4.00E-3 4.00E-3 1.29E-3 1.33E-3 1.34E-3 4.06E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.75E-3 4.00E-3 3.83E-3 3.84E-3 3.85E-3 3.85E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.21 0.21 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 +dft:total 1 1 1 0.22 0.23 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.26D+02 + with a timing overhead of 9.04D-05s - Task times cpu: 4.2s wall: 4.2s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + perdew86 is a nonlocal functional; adding perdew81 local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 T F F F F 1.000000 0.000000 + 4 F T F F F 1.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -14222,12 +19561,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -14239,7 +19579,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14254,7 +19594,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14263,18 +19603,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew86 Correlation (JP Perdew, Phys.Rev. B 33, 8822 (1986) doi:10.1103/PhysRevB.33.8822) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -14283,146 +19617,154 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 19.1 + Time prior to 1st pass: 19.1 - Time after variat. SCF: 199.7 - Time prior to 1st pass: 199.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.4448841655 -2.75D+03 3.71D-03 8.62D-03 200.6 - d= 0,ls=0.0,diis 2 -2753.4454853443 -6.01D-04 5.40D-04 2.82D-04 201.6 - d= 0,ls=0.0,diis 3 -2753.4455044068 -1.91D-05 7.70D-05 2.47D-06 202.5 - d= 0,ls=0.0,diis 4 -2753.4455047393 -3.33D-07 9.48D-06 5.71D-08 203.4 + d= 0,ls=0.0,diis 1 -2753.4448840644 -2.75D+03 3.71D-03 8.62D-03 19.2 + d= 0,ls=0.0,diis 2 -2753.4454852540 -6.01D-04 5.40D-04 2.82D-04 19.3 + d= 0,ls=0.0,diis 3 -2753.4455044065 -1.92D-05 7.70D-05 2.47D-06 19.3 + d= 0,ls=0.0,diis 4 -2753.4455047388 -3.32D-07 9.48D-06 5.70D-08 19.4 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.445504739298 - One electron energy = -3828.627075583324 - Coulomb energy = 1170.830133739387 - Exchange-Corr. energy = -95.648562895360 + Total DFT energy = -2753.445504738788 + One electron energy = -3828.627075001117 + Coulomb energy = 1170.830133131282 + Exchange-Corr. energy = -95.648562868953 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987909 - Total iterative time = 3.8s - + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-8.427957D+00 - MO Center= -2.3D-14, -4.1D-14, 5.3D-14, r^2= 9.7D-02 + MO Center= 8.7D-15, 1.1D-14, 1.2D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.754012 1 Kr py 11 -0.625546 1 Kr pz - 9 0.485660 1 Kr px 7 -0.311467 1 Kr py - 8 0.258401 1 Kr pz 6 -0.200617 1 Kr px - + 9 0.867818 1 Kr px 11 -0.626555 1 Kr pz + 6 -0.358479 1 Kr px 8 0.258818 1 Kr pz + 10 -0.223669 1 Kr py + Vector 9 Occ=2.000000D+00 E=-8.427957D+00 - MO Center= -6.7D-14, -8.6D-14, -1.7D-13, r^2= 9.7D-02 + MO Center= 1.1D-14, 8.8D-15, 1.2D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.895245 1 Kr pz 10 0.489167 1 Kr py - 9 0.393649 1 Kr px 8 -0.369808 1 Kr pz - 7 -0.202065 1 Kr py 6 -0.162609 1 Kr px - + 10 0.868066 1 Kr py 11 -0.624862 1 Kr pz + 7 -0.358581 1 Kr py 8 0.258118 1 Kr pz + 9 -0.227411 1 Kr px + Vector 10 Occ=2.000000D+00 E=-3.901111D+00 - MO Center= -1.1D-14, -1.1D-14, -1.1D-14, r^2= 1.1D-01 + MO Center= -1.2D-14, -3.8D-15, -1.0D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.230812 1 Kr dyz 20 1.204421 1 Kr dxz - + 18 0.920300 1 Kr dxx 23 -0.727425 1 Kr dzz + 22 -0.357400 1 Kr dyz 21 -0.192875 1 Kr dyy + Vector 11 Occ=2.000000D+00 E=-3.901111D+00 - MO Center= -9.4D-16, 7.5D-16, -1.0D-14, r^2= 1.1D-01 + MO Center= -9.6D-16, -5.8D-15, -6.4D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.230189 1 Kr dxz 22 -1.195763 1 Kr dyz - 19 -0.165806 1 Kr dxy - + 22 1.516684 1 Kr dyz 21 -0.406504 1 Kr dyy + 19 0.298862 1 Kr dxy 18 0.282223 1 Kr dxx + 20 -0.245871 1 Kr dxz + Vector 12 Occ=2.000000D+00 E=-3.901111D+00 - MO Center= -9.5D-15, -1.1D-14, 4.1D-16, r^2= 1.1D-01 + MO Center= -7.8D-15, -7.0D-15, -1.5D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.714439 1 Kr dxy 22 -0.159901 1 Kr dyz - + 20 1.085718 1 Kr dxz 21 -0.706830 1 Kr dyy + 23 0.489883 1 Kr dzz 22 -0.408692 1 Kr dyz + 19 0.227272 1 Kr dxy 18 0.216947 1 Kr dxx + Vector 13 Occ=2.000000D+00 E=-3.901111D+00 - MO Center= -1.2D-14, -2.5D-16, -8.2D-15, r^2= 1.1D-01 + MO Center= -3.3D-15, -5.8D-15, -4.1D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.929468 1 Kr dxx 23 -0.772126 1 Kr dzz - 21 -0.157342 1 Kr dyy - + 20 1.307527 1 Kr dxz 22 0.602717 1 Kr dyz + 21 0.475393 1 Kr dyy 23 -0.435389 1 Kr dzz + 19 -0.252120 1 Kr dxy + Vector 14 Occ=2.000000D+00 E=-3.901111D+00 - MO Center= -1.6D-15, -1.4D-14, -5.4D-15, r^2= 1.1D-01 + MO Center= -1.1D-14, -1.3D-14, 5.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.982532 1 Kr dyy 23 -0.627344 1 Kr dzz - 18 -0.355187 1 Kr dxx - + 19 1.661936 1 Kr dxy 21 0.249416 1 Kr dyy + Vector 15 Occ=2.000000D+00 E=-1.200012D+00 - MO Center= 2.1D-14, 2.3D-14, 2.3D-14, r^2= 8.4D-01 + MO Center= 2.4D-14, 2.3D-14, 2.3D-14, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646042 1 Kr s 3 0.472032 1 Kr s 5 -0.439990 1 Kr s 2 0.164952 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-5.678817D-01 - MO Center= 6.0D-14, 6.8D-14, -3.5D-14, r^2= 1.2D+00 + + Vector 16 Occ=2.000000D+00 E=-5.678818D-01 + MO Center= 3.2D-14, 1.0D-14, 1.8D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.585143 1 Kr pz 13 -0.507573 1 Kr py - 12 -0.438345 1 Kr px 11 0.269167 1 Kr pz - 10 -0.233484 1 Kr py 9 -0.201639 1 Kr px - 17 0.171544 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-5.678817D-01 - MO Center= 2.4D-13, 3.3D-16, 1.7D-13, r^2= 1.2D+00 + 12 0.719712 1 Kr px 13 -0.501421 1 Kr py + 9 0.331069 1 Kr px 10 -0.230655 1 Kr py + 15 0.210994 1 Kr px 14 -0.150869 1 Kr pz + + Vector 17 Occ=2.000000D+00 E=-5.678818D-01 + MO Center= 2.2D-13, 2.5D-13, 2.0D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.737219 1 Kr px 14 0.494155 1 Kr pz - 9 0.339122 1 Kr px 11 0.227312 1 Kr pz - 15 0.216127 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-5.678817D-01 - MO Center= -3.8D-14, 1.9D-13, 1.3D-13, r^2= 1.2D+00 + 13 0.580229 1 Kr py 12 0.499409 1 Kr px + 14 0.453976 1 Kr pz 10 0.266907 1 Kr py + 9 0.229729 1 Kr px 11 0.208830 1 Kr pz + 16 0.170103 1 Kr py + + Vector 18 Occ=2.000000D+00 E=-5.678818D-01 + MO Center= 1.4D-14, 2.9D-15, 4.7D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.728046 1 Kr py 14 0.453417 1 Kr pz - 10 0.334902 1 Kr py 12 -0.237763 1 Kr px - 16 0.213438 1 Kr py 11 0.208573 1 Kr pz - + 14 0.750542 1 Kr pz 13 -0.451752 1 Kr py + 11 0.345251 1 Kr pz 17 0.220033 1 Kr pz + 10 -0.207807 1 Kr py 12 -0.157403 1 Kr px + Vector 19 Occ=0.000000D+00 E= 4.175011D-01 - MO Center= -2.9D-11, -1.2D-13, 6.2D-13, r^2= 3.6D+00 + MO Center= -3.3D-11, -4.7D-12, -6.9D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.273005 1 Kr px 12 -1.099974 1 Kr px - 9 -0.357483 1 Kr px - + 15 1.260494 1 Kr px 12 -1.089164 1 Kr px + 9 -0.353970 1 Kr px 16 0.178178 1 Kr py + 13 -0.153959 1 Kr py + Vector 20 Occ=0.000000D+00 E= 4.175011D-01 - MO Center= -5.4D-13, 3.9D-12, -2.5D-11, r^2= 3.6D+00 + MO Center= 3.4D-12, -2.4D-11, 6.2D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.258177 1 Kr pz 14 -1.087162 1 Kr pz - 11 -0.353319 1 Kr pz 16 -0.193736 1 Kr py - 13 0.167402 1 Kr py - + 16 1.260453 1 Kr py 13 -1.089129 1 Kr py + 10 -0.353958 1 Kr py 15 -0.177504 1 Kr px + 12 0.153377 1 Kr px + Vector 21 Occ=0.000000D+00 E= 4.175011D-01 - MO Center= 3.7D-14, -3.3D-11, -5.1D-12, r^2= 3.6D+00 + MO Center= 7.1D-13, -6.4D-13, -2.9D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.258459 1 Kr py 13 -1.087405 1 Kr py - 10 -0.353398 1 Kr py 17 0.193806 1 Kr pz - 14 -0.167463 1 Kr pz - + 17 1.272621 1 Kr pz 14 -1.099642 1 Kr pz + 11 -0.357375 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 4.209636D-01 MO Center= 2.9D-11, 2.9D-11, 2.9D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -14431,44 +19773,48 @@ set dft:direct F 24 -0.755365 1 Kr dxx 27 -0.755365 1 Kr dyy 29 -0.755365 1 Kr dzz 3 -0.326853 1 Kr s 2 0.188126 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.637469D-01 - MO Center= -2.7D-15, -2.1D-14, -3.0D-14, r^2= 1.2D+00 + MO Center= -1.6D-14, -3.7D-14, -1.3D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.957020 1 Kr dzz 27 -0.743191 1 Kr dyy - 28 0.277368 1 Kr dyz 24 -0.213829 1 Kr dxx - 23 -0.208332 1 Kr dzz 21 0.161784 1 Kr dyy - + 27 0.843224 1 Kr dyy 28 0.773580 1 Kr dyz + 24 -0.680230 1 Kr dxx 25 0.251471 1 Kr dxy + 26 0.233511 1 Kr dxz 21 -0.183560 1 Kr dyy + 22 -0.168400 1 Kr dyz 29 -0.162994 1 Kr dzz + Vector 24 Occ=0.000000D+00 E= 6.637469D-01 - MO Center= 3.2D-15, -2.0D-14, -2.0D-14, r^2= 1.2D+00 + MO Center= -1.6D-14, -1.2D-14, -1.0D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.720355 1 Kr dyz 22 -0.374502 1 Kr dyz - 26 -0.251942 1 Kr dxz 29 -0.174818 1 Kr dzz - + 28 1.470522 1 Kr dyz 24 0.523454 1 Kr dxx + 27 -0.349923 1 Kr dyy 22 -0.320116 1 Kr dyz + 25 0.261023 1 Kr dxy 26 0.181963 1 Kr dxz + 29 -0.173531 1 Kr dzz + Vector 25 Occ=0.000000D+00 E= 6.637469D-01 - MO Center= -2.6D-14, -1.1D-14, -2.9D-14, r^2= 1.2D+00 + MO Center= -9.6D-15, -9.1D-15, -3.6D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.693939 1 Kr dxz 25 0.423219 1 Kr dxy - 20 -0.368751 1 Kr dxz 28 0.259071 1 Kr dyz - + 29 0.986833 1 Kr dzz 24 -0.535697 1 Kr dxx + 27 -0.451136 1 Kr dyy 28 0.350732 1 Kr dyz + 26 0.226717 1 Kr dxz 23 -0.214822 1 Kr dzz + Vector 26 Occ=0.000000D+00 E= 6.637469D-01 - MO Center= -2.2D-14, -1.4D-14, 3.6D-15, r^2= 1.2D+00 + MO Center= -2.3D-14, 6.8D-15, -9.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.696861 1 Kr dxy 26 -0.428403 1 Kr dxz - 19 -0.369387 1 Kr dxy - + 26 1.539893 1 Kr dxz 25 -0.845874 1 Kr dxy + 20 -0.335217 1 Kr dxz 19 0.184137 1 Kr dxy + Vector 27 Occ=0.000000D+00 E= 6.637469D-01 - MO Center= -3.1D-14, -1.8D-14, -4.4D-15, r^2= 1.2D+00 + MO Center= -1.7D-14, -2.6D-14, -1.0D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.982457 1 Kr dxx 27 -0.692682 1 Kr dyy - 29 -0.289775 1 Kr dzz 18 -0.213870 1 Kr dxx - 25 0.213711 1 Kr dxy 21 0.150789 1 Kr dyy - + 25 1.502068 1 Kr dxy 26 0.778779 1 Kr dxz + 28 -0.471200 1 Kr dyz 19 -0.326983 1 Kr dxy + 20 -0.169531 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 2.060915D+00 MO Center= 4.6D-14, 4.6D-14, 4.6D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -14477,22 +19823,127 @@ set dft:direct F 27 -1.955726 1 Kr dyy 29 -1.955726 1 Kr dzz 3 -0.926529 1 Kr s 4 -0.574317 1 Kr s 2 -0.165620 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.95E-4 1.97E-4 1.98E-4 4.95E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.22E-2 6.40E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.23 0.24 0.24 0.24 0.24 0.24 5.95E-2 0.0 0.0 0.0 +dft:xcrho 36 40 44 3.40E-2 3.52E-2 3.60E-2 3.34E-2 3.50E-2 3.68E-2 8.35E-4 0.0 0.0 0.0 +dft:tabcd 36 40 44 4.60E-2 4.70E-2 4.80E-2 4.72E-2 4.80E-2 4.99E-2 1.13E-3 0.0 0.0 0.0 +dft:ebf 36 40 44 2.40E-2 2.77E-2 3.20E-2 2.75E-2 2.83E-2 2.97E-2 6.74E-4 0.0 0.0 0.0 +dft:excf 36 40 44 5.00E-3 6.50E-3 8.00E-3 5.81E-3 6.15E-3 6.47E-3 1.47E-4 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 0.0 0.0 6.85E-4 6.85E-4 6.86E-4 1.37E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.31E-5 3.40E-5 3.50E-5 8.76E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 0.0 0.0 0.0 5.05E-4 5.07E-4 5.09E-4 1.27E-4 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.70E-3 1.71E-3 1.71E-3 4.27E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.23 0.24 0.24 0.24 0.24 0.24 5.96E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 2.00E-3 2.00E-3 2.00E-3 1.28E-3 1.32E-3 1.34E-3 4.06E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 3.84E-3 3.86E-3 3.87E-3 3.87E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.30 0.31 0.31 0.31 0.31 0.31 0.31 0.0 0.0 0.0 +dft:total 1 1 1 0.31 0.32 0.32 0.33 0.33 0.33 0.33 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.26D+02 + with a timing overhead of 1.13D-04s - Task times cpu: 4.4s wall: 4.4s - - + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + perdew91 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 1.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -14510,12 +19961,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -14527,7 +19979,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14542,7 +19994,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14551,18 +20003,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew91 Correlation (JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, C. Fiolhais, Phys.Rev. B 46, 6671 (1992) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -14571,203 +20017,327 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 19.5 + Time prior to 1st pass: 19.5 - Time after variat. SCF: 204.1 - Time prior to 1st pass: 204.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.3497166607 -2.75D+03 4.52D-03 6.04D-03 205.1 - d= 0,ls=0.0,diis 2 -2753.3506003728 -8.84D-04 6.16D-04 3.97D-04 206.1 - d= 0,ls=0.0,diis 3 -2753.3506269463 -2.66D-05 1.11D-04 4.40D-06 207.1 - d= 0,ls=0.0,diis 4 -2753.3506275016 -5.55D-07 8.13D-06 2.87D-08 208.1 + d= 0,ls=0.0,diis 1 -2753.3497166602 -2.75D+03 4.52D-03 6.04D-03 19.5 + d= 0,ls=0.0,diis 2 -2753.3506003724 -8.84D-04 6.16D-04 3.97D-04 19.6 + d= 0,ls=0.0,diis 3 -2753.3506269457 -2.66D-05 1.11D-04 4.40D-06 19.6 + d= 0,ls=0.0,diis 4 -2753.3506275011 -5.55D-07 8.13D-06 2.87D-08 19.7 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.350627501615 - One electron energy = -3828.758574563860 - Coulomb energy = 1170.966799289924 - Exchange-Corr. energy = -95.558852227679 + Total DFT energy = -2753.350627501128 + One electron energy = -3828.758574655842 + Coulomb energy = 1170.966799386595 + Exchange-Corr. energy = -95.558852231880 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999988137 - Total iterative time = 4.0s - + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-8.424123D+00 - MO Center= 1.7D-14, 4.5D-13, 9.7D-15, r^2= 9.7D-02 + MO Center= 1.9D-14, 1.1D-14, 1.4D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.093461 1 Kr px 6 -0.451668 1 Kr px - + 9 0.986620 1 Kr px 11 0.452890 1 Kr pz + 6 -0.407536 1 Kr px 8 -0.187072 1 Kr pz + Vector 9 Occ=2.000000D+00 E=-8.424123D+00 - MO Center= 9.9D-15, -3.1D-13, 9.9D-15, r^2= 9.7D-02 + MO Center= 9.7D-15, 9.6D-15, 1.0D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.093535 1 Kr py 7 -0.451699 1 Kr py - + 11 0.932326 1 Kr pz 10 -0.435604 1 Kr py + 8 -0.385109 1 Kr pz 9 -0.369913 1 Kr px + 7 0.179932 1 Kr py 6 0.152797 1 Kr px + Vector 10 Occ=2.000000D+00 E=-3.897059D+00 - MO Center= -1.0D-14, -4.5D-19, -1.0D-14, r^2= 1.1D-01 + MO Center= -1.2D-14, 8.8D-16, -4.8D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.723614 1 Kr dxz - + 18 0.926492 1 Kr dxx 23 -0.687738 1 Kr dzz + 22 0.418103 1 Kr dyz 21 -0.238754 1 Kr dyy + Vector 11 Occ=2.000000D+00 E=-3.897059D+00 - MO Center= -1.0D-14, 1.3D-19, -1.0D-14, r^2= 1.1D-01 + MO Center= -1.7D-15, -1.2D-14, -1.3D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.861808 1 Kr dxx 23 -0.861806 1 Kr dzz - + 22 1.650881 1 Kr dyz 18 -0.255594 1 Kr dxx + 19 0.205776 1 Kr dxy 21 0.152223 1 Kr dyy + Vector 12 Occ=2.000000D+00 E=-3.897059D+00 - MO Center= -1.5D-15, -6.3D-13, -1.1D-14, r^2= 1.1D-01 + MO Center= 3.5D-16, -1.3D-14, -4.1D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.707394 1 Kr dyz 19 0.235938 1 Kr dxy - + 21 0.923519 1 Kr dyy 23 -0.670164 1 Kr dzz + 20 0.402316 1 Kr dxz 18 -0.253355 1 Kr dxx + 19 0.214601 1 Kr dxy 22 -0.174808 1 Kr dyz + Vector 13 Occ=2.000000D+00 E=-3.897059D+00 - MO Center= -8.5D-15, -6.3D-13, 1.2D-15, r^2= 1.1D-01 + MO Center= -1.2D-14, -2.0D-15, -1.4D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.707394 1 Kr dxy 22 -0.235938 1 Kr dyz - + 20 1.649495 1 Kr dxz 23 0.232671 1 Kr dzz + 21 -0.215570 1 Kr dyy 19 0.214447 1 Kr dxy + Vector 14 Occ=2.000000D+00 E=-3.897059D+00 - MO Center= -3.4D-15, -8.3D-13, -3.4D-15, r^2= 1.1D-01 + MO Center= -8.4D-15, -7.9D-15, 2.3D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.995132 1 Kr dyy 18 -0.497564 1 Kr dxx - 23 -0.497568 1 Kr dzz - + 19 1.683793 1 Kr dxy 20 -0.255835 1 Kr dxz + 22 -0.194529 1 Kr dyz + Vector 15 Occ=2.000000D+00 E=-1.196442D+00 - MO Center= -8.5D-14, -5.5D-11, -8.5D-14, r^2= 8.4D-01 + MO Center= -8.3D-14, -8.3D-14, -8.2D-14, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646269 1 Kr s 3 0.470604 1 Kr s 5 -0.434411 1 Kr s 2 0.164905 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-5.646276D-01 - MO Center= 2.5D-14, 1.0D-10, 2.5D-14, r^2= 1.2D+00 + MO Center= 3.8D-13, 1.1D-14, 9.8D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.892174 1 Kr py 10 0.410033 1 Kr py - 16 0.258455 1 Kr py - + 12 0.874150 1 Kr px 9 0.401749 1 Kr px + 15 0.253233 1 Kr px 14 0.174576 1 Kr pz + Vector 17 Occ=2.000000D+00 E=-5.646276D-01 - MO Center= 2.9D-14, -3.6D-12, 3.5D-13, r^2= 1.2D+00 + MO Center= -2.8D-14, 2.7D-13, 3.5D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.892122 1 Kr pz 11 0.410009 1 Kr pz - 17 0.258440 1 Kr pz - + 14 0.708826 1 Kr pz 13 0.528503 1 Kr py + 11 0.325769 1 Kr pz 10 0.242894 1 Kr py + 17 0.205340 1 Kr pz 16 0.153102 1 Kr py + Vector 18 Occ=2.000000D+00 E=-5.646276D-01 - MO Center= 3.5D-13, -3.6D-12, 2.2D-14, r^2= 1.2D+00 + MO Center= 4.4D-14, 1.2D-13, -4.6D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.892122 1 Kr px 9 0.410009 1 Kr px - 15 0.258440 1 Kr px - + 13 0.717844 1 Kr py 14 -0.512896 1 Kr pz + 10 0.329913 1 Kr py 11 -0.235721 1 Kr pz + 16 0.207953 1 Kr py + Vector 19 Occ=0.000000D+00 E= 4.241169D-01 - MO Center= -2.8D-12, 3.0D-12, -2.0D-11, r^2= 3.6D+00 + MO Center= -2.0D-11, 1.1D-13, -3.0D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.261826 1 Kr pz 14 -1.088168 1 Kr pz - 11 -0.353354 1 Kr pz 15 0.174241 1 Kr px - 12 -0.150261 1 Kr px - + 15 1.259819 1 Kr px 12 -1.086437 1 Kr px + 9 -0.352792 1 Kr px 17 0.188098 1 Kr pz + 14 -0.162211 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 4.241169D-01 - MO Center= -1.5D-11, 3.0D-12, 2.1D-12, r^2= 3.6D+00 + MO Center= -9.0D-14, -1.8D-11, 5.0D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.261826 1 Kr px 12 -1.088168 1 Kr px - 9 -0.353354 1 Kr px 17 -0.174241 1 Kr pz - 14 0.150261 1 Kr pz - + 16 1.273777 1 Kr py 13 -1.098474 1 Kr py + 10 -0.356701 1 Kr py + Vector 21 Occ=0.000000D+00 E= 4.241169D-01 - MO Center= 6.5D-15, -7.2D-10, 7.2D-15, r^2= 3.6D+00 + MO Center= 2.2D-12, -4.0D-14, -1.5D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.273799 1 Kr py 13 -1.098493 1 Kr py - 10 -0.356707 1 Kr py - + 17 1.259831 1 Kr pz 14 -1.086448 1 Kr pz + 11 -0.352796 1 Kr pz 15 -0.188080 1 Kr px + 12 0.162195 1 Kr px + Vector 22 Occ=0.000000D+00 E= 4.296862D-01 - MO Center= 1.8D-11, 6.9D-10, 1.8D-11, r^2= 2.8D+00 + MO Center= 1.8D-11, 1.8D-11, 1.7D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.633720 1 Kr s 4 1.895195 1 Kr s 24 -0.753275 1 Kr dxx 27 -0.753275 1 Kr dyy 29 -0.753275 1 Kr dzz 3 -0.326613 1 Kr s 2 0.188303 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.659124D-01 - MO Center= -3.2D-14, -2.9D-19, -3.2D-14, r^2= 1.2D+00 + MO Center= -3.1D-14, 2.5D-15, -3.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.765291 1 Kr dxz 20 -0.384182 1 Kr dxz - + 26 1.416042 1 Kr dxz 25 -1.041459 1 Kr dxy + 20 -0.308175 1 Kr dxz 19 0.226654 1 Kr dxy + Vector 24 Occ=0.000000D+00 E= 6.659124D-01 - MO Center= -3.2D-14, 2.1D-19, -3.2D-14, r^2= 1.2D+00 + MO Center= -4.0D-14, -2.8D-14, -2.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.882610 1 Kr dxx 29 -0.882681 1 Kr dzz - 18 -0.192083 1 Kr dxx 23 0.192099 1 Kr dzz - + 24 0.911288 1 Kr dxx 27 -0.831552 1 Kr dyy + 26 0.200590 1 Kr dxz 18 -0.198324 1 Kr dxx + 21 0.180971 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 6.659124D-01 - MO Center= -9.3D-15, 7.0D-13, -3.8D-14, r^2= 1.2D+00 + MO Center= -1.4D-14, -2.1D-14, -3.8D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.714966 1 Kr dyz 25 0.419172 1 Kr dxy - 22 -0.373230 1 Kr dyz - + 29 0.976060 1 Kr dzz 27 -0.582743 1 Kr dyy + 24 -0.393317 1 Kr dxx 25 -0.321708 1 Kr dxy + 28 -0.291399 1 Kr dyz 23 -0.212421 1 Kr dzz + 26 -0.185578 1 Kr dxz + Vector 26 Occ=0.000000D+00 E= 6.659124D-01 - MO Center= -2.2D-14, 7.0D-13, 5.5D-15, r^2= 1.2D+00 + MO Center= 9.8D-15, -2.9D-14, -2.9D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.714966 1 Kr dxy 28 -0.419172 1 Kr dyz - 19 -0.373230 1 Kr dxy - + 28 1.669099 1 Kr dyz 26 -0.400504 1 Kr dxz + 25 -0.371182 1 Kr dxy 22 -0.363248 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 6.659124D-01 - MO Center= -1.1D-14, 2.8D-12, -1.0D-14, r^2= 1.2D+00 + MO Center= -3.5D-14, -3.4D-14, -3.8D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.019283 1 Kr dyy 24 -0.509703 1 Kr dxx - 29 -0.509580 1 Kr dzz 21 -0.221828 1 Kr dyy - + 25 1.335995 1 Kr dxy 26 0.936248 1 Kr dxz + 28 0.469748 1 Kr dyz 19 -0.290754 1 Kr dxy + 29 0.263407 1 Kr dzz 24 -0.213187 1 Kr dxx + 20 -0.203757 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 2.066016D+00 - MO Center= -5.6D-15, -1.6D-11, -5.7D-15, r^2= 1.7D+00 + MO Center= -5.7D-15, -5.6D-15, -5.7D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.956740 1 Kr s 24 -1.956446 1 Kr dxx 27 -1.956446 1 Kr dyy 29 -1.956446 1 Kr dzz 3 -0.927689 1 Kr s 4 -0.572959 1 Kr s 2 -0.165572 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.94E-4 1.95E-4 1.96E-4 4.89E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.27E-2 6.40E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.25 0.25 0.25 0.25 0.25 0.25 6.31E-2 0.0 0.0 0.0 +dft:xcrho 32 40 52 2.70E-2 3.05E-2 3.60E-2 3.16E-2 3.26E-2 3.44E-2 6.62E-4 0.0 0.0 0.0 +dft:tabcd 32 40 52 4.50E-2 4.65E-2 4.90E-2 4.36E-2 4.61E-2 4.92E-2 9.47E-4 0.0 0.0 0.0 +dft:ebf 32 40 52 2.20E-2 2.70E-2 3.10E-2 2.73E-2 2.80E-2 2.90E-2 5.57E-4 0.0 0.0 0.0 +dft:excf 32 40 52 2.40E-2 2.55E-2 2.70E-2 2.34E-2 2.46E-2 2.54E-2 4.89E-4 0.0 0.0 0.0 +dft:diag 5 5 5 1.00E-3 1.00E-3 1.00E-3 6.85E-4 6.86E-4 6.87E-4 1.37E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.05E-5 3.18E-5 3.36E-5 8.40E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 1.00E-3 1.00E-3 1.00E-3 5.07E-4 5.08E-4 5.10E-4 1.27E-4 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.75E-3 2.00E-3 1.71E-3 1.71E-3 1.71E-3 4.28E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.25 0.25 0.25 0.25 0.25 0.25 6.32E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 1.00E-3 1.00E-3 1.00E-3 1.28E-3 1.32E-3 1.33E-3 4.02E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.00E-3 3.00E-3 3.77E-3 3.78E-3 3.79E-3 3.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.32 0.32 0.32 0.33 0.33 0.33 0.33 0.0 0.0 0.0 +dft:total 1 1 1 0.33 0.33 0.34 0.34 0.34 0.34 0.34 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.26D+02 + with a timing overhead of 9.04D-05s - Task times cpu: 4.6s wall: 4.6s - - + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 T T F F F 1.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -14785,12 +20355,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + OP_Becke88 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -14802,7 +20372,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14817,7 +20387,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14826,18 +20396,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 OP Correlation (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -14846,211 +20410,920 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 19.8 + Time prior to 1st pass: 19.8 - Time after variat. SCF: 208.7 - Time prior to 1st pass: 208.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 + Heap Space remaining (MW): 13.02 13020592 Stack Space remaining (MW): 13.11 13106953 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.1283336859 -2.75D+03 3.57D-03 3.05D-03 209.6 - d= 0,ls=0.0,diis 2 -2753.1288920595 -5.58D-04 4.86D-04 2.58D-04 210.6 - d= 0,ls=0.0,diis 3 -2753.1289100995 -1.80D-05 7.15D-05 2.06D-06 211.5 - d= 0,ls=0.0,diis 4 -2753.1289102971 -1.98D-07 4.89D-06 1.23D-08 212.4 + d= 0,ls=0.0,diis 1 -2753.1283336854 -2.75D+03 3.57D-03 3.05D-03 19.9 + d= 0,ls=0.0,diis 2 -2753.1288920589 -5.58D-04 4.86D-04 2.58D-04 19.9 + d= 0,ls=0.0,diis 3 -2753.1289100990 -1.80D-05 7.15D-05 2.06D-06 20.0 + d= 0,ls=0.0,diis 4 -2753.1289102966 -1.98D-07 4.89D-06 1.23D-08 20.0 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.128910297119 - One electron energy = -3828.579299963087 - Coulomb energy = 1170.778488972300 - Exchange-Corr. energy = -95.328099306332 + Total DFT energy = -2753.128910296634 + One electron energy = -3828.579299962605 + Coulomb energy = 1170.778488972555 + Exchange-Corr. energy = -95.328099306584 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987857 - Total iterative time = 3.7s - + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 8 Occ=2.000000D+00 E=-8.410039D+00 - MO Center= 6.2D-16, 1.7D-16, 4.1D-16, r^2= 9.7D-02 + MO Center= 4.9D-16, 4.9D-16, 2.1D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.075072 1 Kr px 6 -0.444092 1 Kr px - 11 0.155586 1 Kr pz - + 10 0.901263 1 Kr py 9 0.505890 1 Kr px + 7 -0.372294 1 Kr py 11 -0.356592 1 Kr pz + 6 -0.208974 1 Kr px + Vector 9 Occ=2.000000D+00 E=-8.410039D+00 - MO Center= 2.8D-16, 8.3D-16, 2.4D-16, r^2= 9.7D-02 + MO Center= 2.9D-16, 1.1D-16, 9.7D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.086147 1 Kr py 7 -0.448666 1 Kr py - + 9 0.881372 1 Kr px 10 -0.595116 1 Kr py + 6 -0.364078 1 Kr px 11 -0.253730 1 Kr pz + 7 0.245831 1 Kr py + Vector 10 Occ=2.000000D+00 E=-3.886327D+00 - MO Center= -2.7D-16, -2.2D-16, -4.7D-17, r^2= 1.1D-01 + MO Center= -2.5D-16, 5.4D-17, -2.4D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.706405 1 Kr dxy 20 0.171770 1 Kr dxz - 22 0.170407 1 Kr dyz - + 18 0.891893 1 Kr dxx 23 -0.782197 1 Kr dzz + 22 0.287838 1 Kr dyz 20 -0.221330 1 Kr dxz + Vector 11 Occ=2.000000D+00 E=-3.886327D+00 - MO Center= -1.4D-16, -4.1D-16, -7.0D-17, r^2= 1.1D-01 + MO Center= -7.1D-17, -2.5D-16, -1.4D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.608070 1 Kr dyz 20 0.580140 1 Kr dxz - 19 -0.219050 1 Kr dxy - + 21 0.987241 1 Kr dyy 23 -0.596886 1 Kr dzz + 18 -0.390354 1 Kr dxx + Vector 12 Occ=2.000000D+00 E=-3.886327D+00 - MO Center= 6.0D-17, -3.8D-18, -3.0D-16, r^2= 1.1D-01 + MO Center= -9.4D-17, 3.8D-17, -2.1D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.613803 1 Kr dxz 22 -0.596262 1 Kr dyz - + 20 1.322323 1 Kr dxz 22 -1.037719 1 Kr dyz + 18 0.200226 1 Kr dxx + Vector 13 Occ=2.000000D+00 E=-3.886327D+00 - MO Center= -1.5D-18, -2.2D-16, -3.2D-16, r^2= 1.1D-01 + MO Center= -2.5D-16, -3.4D-16, -7.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.950105 1 Kr dzz 21 -0.731104 1 Kr dyy - 18 -0.219002 1 Kr dxx - + 22 1.325903 1 Kr dyz 20 1.024757 1 Kr dxz + 19 -0.392322 1 Kr dxy + Vector 14 Occ=2.000000D+00 E=-3.886327D+00 - MO Center= -3.6D-16, -2.3D-16, -1.0D-17, r^2= 1.1D-01 + MO Center= -3.8D-16, -2.1D-16, -8.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.970667 1 Kr dxx 21 -0.674961 1 Kr dyy - 23 -0.295706 1 Kr dzz - + 19 1.672902 1 Kr dxy 20 0.346262 1 Kr dxz + 22 0.227707 1 Kr dyz + Vector 15 Occ=2.000000D+00 E=-1.187773D+00 - MO Center= -2.0D-15, -2.5D-15, -1.9D-15, r^2= 8.4D-01 + MO Center= -1.5D-15, -3.1D-15, -1.1D-15, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647533 1 Kr s 3 0.472680 1 Kr s 5 -0.440356 1 Kr s 2 0.165381 1 Kr s - + Vector 16 Occ=2.000000D+00 E=-5.552881D-01 - MO Center= 5.8D-16, 2.2D-15, 1.1D-14, r^2= 1.2D+00 + MO Center= -1.0D-16, 7.5D-15, 7.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.858122 1 Kr pz 11 0.395054 1 Kr pz - 17 0.252254 1 Kr pz 13 0.181380 1 Kr py - + 14 0.634201 1 Kr pz 13 0.622952 1 Kr py + 11 0.291967 1 Kr pz 10 0.286789 1 Kr py + 17 0.186430 1 Kr pz 16 0.183124 1 Kr py + Vector 17 Occ=2.000000D+00 E=-5.552881D-01 - MO Center= 1.8D-15, -5.8D-16, 2.9D-16, r^2= 1.2D+00 + MO Center= 7.1D-15, 3.2D-16, 1.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.743779 1 Kr px 13 -0.487274 1 Kr py - 9 0.342414 1 Kr px 10 -0.224327 1 Kr py - 15 0.218642 1 Kr px - + 12 0.888066 1 Kr px 9 0.408839 1 Kr px + 15 0.261057 1 Kr px + Vector 18 Occ=2.000000D+00 E=-5.552881D-01 - MO Center= 4.3D-15, 7.4D-15, -1.4D-16, r^2= 1.2D+00 + MO Center= 6.3D-16, 2.5D-15, -1.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.721780 1 Kr py 12 0.464827 1 Kr px - 10 0.332286 1 Kr py 14 -0.232961 1 Kr pz - 9 0.213993 1 Kr px 16 0.212175 1 Kr py - + 13 0.634974 1 Kr py 14 -0.621684 1 Kr pz + 10 0.292323 1 Kr py 11 -0.286205 1 Kr pz + 16 0.186658 1 Kr py 17 -0.182751 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 4.250720D-01 - MO Center= 5.0D-14, 3.2D-15, -2.3D-13, r^2= 3.6D+00 + MO Center= -4.1D-13, -3.0D-13, -4.8D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.244356 1 Kr pz 14 -1.075705 1 Kr pz - 11 -0.349833 1 Kr pz 15 -0.268848 1 Kr px - 12 0.232411 1 Kr px - + 15 1.022912 1 Kr px 12 -0.884274 1 Kr px + 16 0.748858 1 Kr py 13 -0.647363 1 Kr py + 9 -0.287577 1 Kr px 10 -0.210531 1 Kr py + Vector 20 Occ=0.000000D+00 E= 4.250720D-01 - MO Center= -3.7D-13, 1.7D-14, -7.9D-14, r^2= 3.6D+00 + MO Center= 5.6D-14, -3.3D-14, -2.8D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.243350 1 Kr px 12 -1.074836 1 Kr px - 9 -0.349550 1 Kr px 17 0.267846 1 Kr pz - 14 -0.231544 1 Kr pz - + 17 1.239728 1 Kr pz 14 -1.071704 1 Kr pz + 11 -0.348532 1 Kr pz 15 -0.250055 1 Kr px + 12 0.216165 1 Kr px + Vector 21 Occ=0.000000D+00 E= 4.250720D-01 - MO Center= -1.9D-14, -4.7D-13, -1.0D-14, r^2= 3.6D+00 + MO Center= 6.3D-14, -9.0D-14, 2.3D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.271760 1 Kr py 13 -1.099395 1 Kr py - 10 -0.357537 1 Kr py - + 16 1.019149 1 Kr py 13 -0.881021 1 Kr py + 15 -0.715619 1 Kr px 12 0.618629 1 Kr px + 10 -0.286519 1 Kr py 17 -0.264976 1 Kr pz + 14 0.229063 1 Kr pz 9 0.201186 1 Kr px + Vector 22 Occ=0.000000D+00 E= 4.328625D-01 - MO Center= 3.3D-13, 4.5D-13, 3.2D-13, r^2= 2.8D+00 + MO Center= 2.9D-13, 4.2D-13, 3.0D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.640856 1 Kr s 4 1.893777 1 Kr s 24 -0.756805 1 Kr dxx 27 -0.756805 1 Kr dyy 29 -0.756805 1 Kr dzz 3 -0.326903 1 Kr s 2 0.187910 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.773472D-01 - MO Center= -1.3D-15, -4.8D-16, -2.5D-16, r^2= 1.2D+00 + MO Center= 9.3D-17, -1.0D-16, -4.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.504725 1 Kr dxy 26 0.914923 1 Kr dxz - 19 -0.327860 1 Kr dxy 20 -0.199350 1 Kr dxz - + 26 0.993323 1 Kr dxz 29 -0.777983 1 Kr dzz + 27 0.612538 1 Kr dyy 25 -0.248103 1 Kr dxy + 28 0.229928 1 Kr dyz 20 -0.216432 1 Kr dxz + 23 0.169512 1 Kr dzz 24 0.165444 1 Kr dxx + Vector 24 Occ=0.000000D+00 E= 6.773472D-01 - MO Center= 2.4D-15, 5.0D-16, -8.6D-16, r^2= 1.2D+00 + MO Center= 2.3D-16, -2.9D-16, 3.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.506803 1 Kr dxz 25 -0.919121 1 Kr dxy - 20 -0.328313 1 Kr dxz 19 0.200264 1 Kr dxy - + 24 1.000702 1 Kr dxx 27 -0.666628 1 Kr dyy + 29 -0.334074 1 Kr dzz 18 -0.218040 1 Kr dxx + Vector 25 Occ=0.000000D+00 E= 6.773472D-01 - MO Center= -1.2D-16, 1.5D-16, -1.1D-15, r^2= 1.2D+00 + MO Center= -1.2D-16, -1.2D-15, -4.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.705208 1 Kr dyz 22 -0.371543 1 Kr dyz - 24 0.242594 1 Kr dxx 29 -0.210296 1 Kr dzz - + 28 1.706686 1 Kr dyz 22 -0.371865 1 Kr dyz + 29 0.225076 1 Kr dzz 27 -0.171706 1 Kr dyy + 26 0.158796 1 Kr dxz + Vector 26 Occ=0.000000D+00 E= 6.773472D-01 - MO Center= -1.4D-15, -3.3D-16, -1.4D-15, r^2= 1.2D+00 + MO Center= 1.1D-17, -4.4D-16, -1.7D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.856574 1 Kr dxx 29 -0.845436 1 Kr dzz - 28 -0.450944 1 Kr dyz 18 -0.186636 1 Kr dxx - 23 0.184210 1 Kr dzz - + 26 1.449601 1 Kr dxz 29 0.495009 1 Kr dzz + 27 -0.412358 1 Kr dyy 28 -0.337669 1 Kr dyz + 20 -0.315849 1 Kr dxz 25 0.240010 1 Kr dxy + Vector 27 Occ=0.000000D+00 E= 6.773472D-01 - MO Center= -1.9D-16, -9.6D-16, -5.0D-16, r^2= 1.2D+00 + MO Center= -1.1D-15, -6.3D-16, -1.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.018701 1 Kr dyy 29 -0.525975 1 Kr dzz - 24 -0.492726 1 Kr dxx 21 -0.221962 1 Kr dyy - + 25 1.727573 1 Kr dxy 19 -0.376416 1 Kr dxy + 28 0.191500 1 Kr dyz 29 -0.162389 1 Kr dzz + Vector 28 Occ=0.000000D+00 E= 2.071042D+00 - MO Center= -1.7D-16, -1.5D-16, -1.8D-16, r^2= 1.7D+00 + MO Center= -2.0D-16, -1.5D-16, -1.7D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.949810 1 Kr s 24 -1.955243 1 Kr dxx 27 -1.955243 1 Kr dyy 29 -1.955243 1 Kr dzz 3 -0.926083 1 Kr s 4 -0.575315 1 Kr s 2 -0.165877 1 Kr s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.96E-4 1.97E-4 1.98E-4 4.95E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.22E-2 6.40E-2 6.38E-2 6.38E-2 6.38E-2 6.38E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.23 0.23 0.24 0.24 0.24 0.24 5.89E-2 0.0 0.0 0.0 +dft:xcrho 28 41 64 3.20E-2 3.55E-2 3.80E-2 3.36E-2 3.50E-2 3.80E-2 5.93E-4 0.0 0.0 0.0 +dft:tabcd 28 40 62 4.60E-2 4.75E-2 5.00E-2 4.57E-2 4.73E-2 4.90E-2 7.91E-4 0.0 0.0 0.0 +dft:ebf 28 41 64 2.50E-2 2.80E-2 3.60E-2 2.74E-2 2.83E-2 2.98E-2 4.65E-4 0.0 0.0 0.0 +dft:excf 28 40 62 3.00E-3 4.50E-3 7.00E-3 4.13E-3 4.37E-3 4.62E-3 7.45E-5 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 0.0 0.0 6.76E-4 6.76E-4 6.77E-4 1.35E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.10E-5 3.19E-5 3.36E-5 8.40E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 0.0 0.0 0.0 5.04E-4 5.04E-4 5.05E-4 1.26E-4 0.0 0.0 0.0 +dft:diis 4 4 4 9.99E-4 1.00E-3 1.00E-3 1.70E-3 1.71E-3 1.71E-3 4.28E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.23 0.23 0.24 0.24 0.24 0.24 5.90E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 2.00E-3 2.00E-3 2.00E-3 1.28E-3 1.32E-3 1.34E-3 4.05E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.00E-3 4.00E-3 3.74E-3 3.75E-3 3.76E-3 3.76E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.30 0.30 0.31 0.31 0.31 0.31 0.31 0.0 0.0 0.0 +dft:total 1 1 1 0.31 0.32 0.32 0.32 0.32 0.32 0.32 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.28D+02 + with a timing overhead of 9.12D-05s - Task times cpu: 4.4s wall: 4.4s - - + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 T T F F F 1.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + OPTC Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525439 + LUMO = 0.441898 + + Time after variat. SCF: 20.1 + Time prior to 1st pass: 20.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2752.6524434940 -2.75D+03 1.19D-03 4.02D-04 20.2 + 1.19D-03 4.02D-04 + d= 0,ls=0.0,diis 2 -2752.6526917764 -2.48D-04 1.66D-04 2.96D-05 20.3 + 1.66D-04 2.96D-05 + d= 0,ls=0.0,diis 3 -2752.6527001283 -8.35D-06 2.40D-05 2.26D-07 20.4 + 2.40D-05 2.26D-07 + d= 0,ls=0.0,diis 4 -2752.6527002275 -9.91D-08 1.84D-06 1.72D-09 20.5 + 1.84D-06 1.72D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2752.652700227477 + One electron energy = -3828.333909759604 + Coulomb energy = 1170.523439544216 + Exchange-Corr. energy = -94.842230012088 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 35.999999987501 + + Total iterative time = 0.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-8.404773D+00 + MO Center= 2.4D-15, 2.1D-15, 2.4D-15, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.951508 1 Kr py 11 0.412622 1 Kr pz + 7 -0.393046 1 Kr py 9 0.346085 1 Kr px + 8 -0.170444 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-8.404773D+00 + MO Center= 2.0D-15, 2.4D-15, 2.6D-15, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.016699 1 Kr px 6 -0.419974 1 Kr px + 11 -0.333073 1 Kr pz 10 -0.225359 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.880690D+00 + MO Center= -2.6D-16, 8.3D-17, -2.4D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.013062 1 Kr dxz 22 -0.801832 1 Kr dyz + 23 -0.645916 1 Kr dzz 21 0.327737 1 Kr dyy + 18 0.318179 1 Kr dxx 19 -0.222750 1 Kr dxy + + Vector 11 Occ=1.000000D+00 E=-3.880690D+00 + MO Center= -2.8D-15, 2.1D-16, -3.1D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.916132 1 Kr dxx 22 0.499212 1 Kr dyz + 21 -0.465408 1 Kr dyy 20 -0.450553 1 Kr dxz + 23 -0.450724 1 Kr dzz + + Vector 12 Occ=1.000000D+00 E=-3.880690D+00 + MO Center= -1.9D-15, -2.5D-15, -1.7D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.287280 1 Kr dyz 20 1.065203 1 Kr dxz + 19 -0.402346 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.880690D+00 + MO Center= -1.2D-15, -2.3D-15, -3.0D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.815625 1 Kr dyy 20 -0.660618 1 Kr dxz + 22 0.621825 1 Kr dyz 23 -0.601750 1 Kr dzz + 18 -0.213875 1 Kr dxx + + Vector 14 Occ=1.000000D+00 E=-3.880690D+00 + MO Center= -2.9D-15, -2.8D-15, -9.0D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.660578 1 Kr dxy 20 0.412548 1 Kr dxz + 22 0.186164 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-1.181150D+00 + MO Center= -1.5D-14, -1.7D-14, -1.3D-14, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.644653 1 Kr s 3 0.473759 1 Kr s + 5 -0.445940 1 Kr s 2 0.165006 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-5.494573D-01 + MO Center= 6.8D-14, -1.2D-14, 5.8D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.669047 1 Kr px 14 0.550480 1 Kr pz + 9 0.308322 1 Kr px 11 0.253682 1 Kr pz + 15 0.200283 1 Kr px 13 -0.186520 1 Kr py + 17 0.164789 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-5.494573D-01 + MO Center= -1.5D-14, 2.3D-14, 4.2D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.671246 1 Kr pz 12 -0.451315 1 Kr px + 13 0.362196 1 Kr py 11 0.309336 1 Kr pz + 9 -0.207983 1 Kr px 17 0.200941 1 Kr pz + 10 0.166914 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-5.494573D-01 + MO Center= 4.0D-14, 7.6D-14, -9.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.787062 1 Kr py 12 0.366242 1 Kr px + 10 0.362708 1 Kr py 16 0.235611 1 Kr py + 14 -0.178445 1 Kr pz 9 0.168778 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 4.286759D-01 + MO Center= -8.5D-13, 7.5D-13, -2.6D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.928940 1 Kr px 16 -0.820016 1 Kr py + 12 -0.805477 1 Kr px 13 0.711030 1 Kr py + 17 0.289177 1 Kr pz 9 -0.262197 1 Kr px + 14 -0.250743 1 Kr pz 10 0.231453 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 4.286759D-01 + MO Center= -3.9D-12, -4.6D-12, -6.3D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.968892 1 Kr py 13 -0.840119 1 Kr py + 15 0.814058 1 Kr px 12 -0.705863 1 Kr px + 10 -0.273473 1 Kr py 9 -0.229771 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 4.286759D-01 + MO Center= 7.1D-13, -2.0D-13, -2.8D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.231998 1 Kr pz 14 -1.068256 1 Kr pz + 11 -0.347736 1 Kr pz 15 -0.305549 1 Kr px + 12 0.264939 1 Kr px + + Vector 22 Occ=0.000000D+00 E= 4.349583D-01 + MO Center= 4.0D-12, 4.0D-12, 3.7D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.640444 1 Kr s 4 1.894719 1 Kr s + 24 -0.756942 1 Kr dxx 27 -0.756942 1 Kr dyy + 29 -0.756942 1 Kr dzz 3 -0.326418 1 Kr s + 2 0.188144 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.827351D-01 + MO Center= -8.7D-15, -3.7D-15, -9.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.983771 1 Kr dxx 27 -0.688556 1 Kr dyy + 29 -0.295215 1 Kr dzz 25 -0.240884 1 Kr dxy + 18 -0.214319 1 Kr dxx 21 0.150005 1 Kr dyy + + Vector 24 Occ=0.000000D+00 E= 6.827351D-01 + MO Center= -1.2D-16, -3.1D-15, -1.1D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.968056 1 Kr dzz 27 -0.749138 1 Kr dyy + 24 -0.218918 1 Kr dxx 23 -0.210895 1 Kr dzz + 21 0.163203 1 Kr dyy + + Vector 25 Occ=0.000000D+00 E= 6.827351D-01 + MO Center= -2.3D-15, -5.8D-15, -8.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.693802 1 Kr dyz 25 0.483852 1 Kr dxy + 22 -0.369002 1 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 6.827351D-01 + MO Center= -5.9D-15, -5.4D-15, 2.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.616252 1 Kr dxy 28 -0.488624 1 Kr dyz + 26 -0.446979 1 Kr dxz 19 -0.352107 1 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.827351D-01 + MO Center= -8.3D-15, -2.2D-15, -8.7D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.705916 1 Kr dxz 25 0.441946 1 Kr dxy + 20 -0.371641 1 Kr dxz + + Vector 28 Occ=0.000000D+00 E= 2.076268D+00 + MO Center= -5.4D-16, -1.3D-16, -1.6D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.949583 1 Kr s 24 -1.955229 1 Kr dxx + 27 -1.955229 1 Kr dyy 29 -1.955229 1 Kr dzz + 3 -0.925675 1 Kr s 4 -0.575458 1 Kr s + 2 -0.165883 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-8.404773D+00 + MO Center= 2.3D-15, 2.3D-15, 2.5D-15, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.795827 1 Kr px 11 -0.741686 1 Kr pz + 6 -0.328737 1 Kr px 8 0.306373 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-8.404773D+00 + MO Center= 2.5D-15, 2.8D-15, 2.6D-15, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.864023 1 Kr py 11 -0.545204 1 Kr pz + 9 -0.389380 1 Kr px 7 -0.356907 1 Kr py + 8 0.225211 1 Kr pz 6 0.160843 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.880690D+00 + MO Center= -2.5D-15, -2.2D-15, -2.5D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.859600 1 Kr dyz 18 -0.773333 1 Kr dxx + 21 0.582160 1 Kr dyy 20 -0.514894 1 Kr dxz + 23 0.191174 1 Kr dzz + + Vector 11 Occ=1.000000D+00 E=-3.880690D+00 + MO Center= -5.6D-16, -1.6D-15, -3.8D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.956496 1 Kr dzz 21 -0.660798 1 Kr dyy + 18 -0.295697 1 Kr dxx 20 0.272362 1 Kr dxz + + Vector 12 Occ=1.000000D+00 E=-3.880690D+00 + MO Center= -1.1D-15, 1.5D-17, -1.0D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.521580 1 Kr dxz 21 0.400985 1 Kr dyy + 18 -0.361273 1 Kr dxx 22 -0.263782 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.880690D+00 + MO Center= -3.5D-15, -2.3D-15, -2.0D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.224891 1 Kr dxy 22 0.971856 1 Kr dyz + 20 0.411926 1 Kr dxz 18 0.344421 1 Kr dxx + 23 -0.178057 1 Kr dzz 21 -0.166365 1 Kr dyy + + Vector 14 Occ=1.000000D+00 E=-3.880690D+00 + MO Center= -9.1D-16, -1.7D-15, 8.5D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.199655 1 Kr dxy 22 -1.100287 1 Kr dyz + 20 -0.382588 1 Kr dxz 18 -0.235714 1 Kr dxx + 21 0.161728 1 Kr dyy + + Vector 15 Occ=1.000000D+00 E=-1.181150D+00 + MO Center= -1.6D-14, -1.8D-14, -1.3D-14, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.644653 1 Kr s 3 0.473759 1 Kr s + 5 -0.445940 1 Kr s 2 0.165006 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-5.494573D-01 + MO Center= 2.7D-14, 3.2D-14, 9.8D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.837299 1 Kr pz 11 0.385859 1 Kr pz + 17 0.250650 1 Kr pz 13 0.230765 1 Kr py + 12 0.176408 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-5.494573D-01 + MO Center= 7.0D-14, 2.8D-14, -1.6D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.792744 1 Kr px 9 0.365326 1 Kr px + 13 0.306245 1 Kr py 14 -0.251424 1 Kr pz + 15 0.237312 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-5.494573D-01 + MO Center= -6.2D-15, 3.5D-14, 3.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.799002 1 Kr py 10 0.368210 1 Kr py + 12 -0.354796 1 Kr px 16 0.239186 1 Kr py + 9 -0.163504 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 4.286759D-01 + MO Center= -4.1D-12, -1.5D-13, -3.4D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.981089 1 Kr px 12 -0.850694 1 Kr px + 17 0.809454 1 Kr pz 14 -0.701871 1 Kr pz + 9 -0.276916 1 Kr px 11 -0.228472 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 4.286759D-01 + MO Center= 2.9D-13, -8.4D-15, -3.5D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.980755 1 Kr pz 14 -0.850405 1 Kr pz + 15 -0.810155 1 Kr px 12 0.702480 1 Kr px + 11 -0.276822 1 Kr pz 9 0.228669 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 4.286759D-01 + MO Center= 3.1D-14, -3.9D-12, 1.4D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.271615 1 Kr py 13 -1.102607 1 Kr py + 10 -0.358918 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 4.349583D-01 + MO Center= 3.8D-12, 4.1D-12, 3.6D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.640444 1 Kr s 4 1.894719 1 Kr s + 24 -0.756942 1 Kr dxx 27 -0.756942 1 Kr dyy + 29 -0.756942 1 Kr dzz 3 -0.326418 1 Kr s + 2 0.188144 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.827351D-01 + MO Center= -6.5D-15, -1.0D-14, 1.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.990842 1 Kr dyy 24 -0.696367 1 Kr dxx + 29 -0.294475 1 Kr dzz 21 -0.215859 1 Kr dyy + 18 0.151706 1 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 6.827351D-01 + MO Center= -1.9D-15, -3.1D-15, -6.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.937576 1 Kr dzz 24 -0.707728 1 Kr dxx + 28 0.483038 1 Kr dyz 27 -0.229849 1 Kr dyy + 23 -0.204255 1 Kr dzz 18 0.154181 1 Kr dxx + + Vector 25 Occ=0.000000D+00 E= 6.827351D-01 + MO Center= -6.0D-16, -5.8D-15, -6.4D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.682519 1 Kr dyz 22 -0.366544 1 Kr dyz + 29 -0.254197 1 Kr dzz 24 0.222425 1 Kr dxx + 26 0.211189 1 Kr dxz + + Vector 26 Occ=0.000000D+00 E= 6.827351D-01 + MO Center= -6.5D-15, -4.2D-15, 5.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.676961 1 Kr dxy 26 -0.516519 1 Kr dxz + 19 -0.365333 1 Kr dxy 28 0.179890 1 Kr dyz + + Vector 27 Occ=0.000000D+00 E= 6.827351D-01 + MO Center= -6.7D-15, -1.7D-15, -7.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.671403 1 Kr dxz 25 0.528625 1 Kr dxy + 20 -0.364122 1 Kr dxz + + Vector 28 Occ=0.000000D+00 E= 2.076268D+00 + MO Center= -4.1D-16, -2.3D-16, 2.6D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.949583 1 Kr s 24 -1.955229 1 Kr dxx + 27 -1.955229 1 Kr dyy 29 -1.955229 1 Kr dzz + 3 -0.925675 1 Kr s 4 -0.575458 1 Kr s + 2 -0.165883 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 9 7 8 12 + overlap 1.000 1.000 0.858 0.961 0.828 1.000 0.856 0.915 0.904 0.619 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 14 11 13 15 16 16 17 19 21 + overlap 0.612 0.765 0.750 0.812 1.000 0.682 0.721 0.734 0.690 0.753 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 23 24 25 26 27 28 29 + overlap 0.901 1.000 0.817 0.775 0.898 0.911 0.988 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.90E-4 1.92E-4 1.93E-4 4.82E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.25E-2 6.30E-2 6.42E-2 6.42E-2 6.42E-2 6.42E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.35 0.36 0.36 0.36 0.36 0.36 9.06E-2 0.0 0.0 0.0 +dft:xcrho 36 40 44 5.70E-2 6.40E-2 7.00E-2 6.13E-2 6.43E-2 6.74E-2 1.53E-3 0.0 0.0 0.0 +dft:tabcd 36 40 44 8.70E-2 8.90E-2 9.00E-2 8.82E-2 8.96E-2 9.12E-2 2.07E-3 0.0 0.0 0.0 +dft:ebf 36 40 44 2.40E-2 2.60E-2 2.90E-2 2.72E-2 2.83E-2 3.00E-2 6.81E-4 0.0 0.0 0.0 +dft:excf 36 40 44 5.20E-2 5.62E-2 6.20E-2 5.20E-2 5.50E-2 5.87E-2 1.33E-3 0.0 0.0 0.0 +dft:diag 9 9 9 2.00E-3 2.00E-3 2.00E-3 1.22E-3 1.22E-3 1.22E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.10E-5 3.23E-5 3.39E-5 8.46E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 7.50E-4 1.00E-3 1.01E-3 1.01E-3 1.01E-3 1.26E-4 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 3.00E-3 4.00E-3 3.65E-3 3.65E-3 3.66E-3 9.14E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.35 0.36 0.36 0.36 0.36 0.36 9.07E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 9.99E-4 1.00E-3 1.00E-3 2.47E-3 2.53E-3 2.56E-3 4.19E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 6.25E-3 8.00E-3 7.89E-3 7.91E-3 7.91E-3 7.91E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.43 0.44 0.44 0.44 0.44 0.44 0.44 0.0 0.0 0.0 +dft:total 1 1 1 0.45 0.45 0.45 0.46 0.46 0.46 0.46 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.62D+02 + with a timing overhead of 1.05D-04s + + + Task times cpu: 0.5s wall: 0.5s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 T T F F F 1.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + General Information ------------------- SCF calculation type: DFT @@ -15068,12 +21341,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Filatov Thiel 1997 Method C Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -15085,7 +21358,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15100,7 +21373,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15109,18 +21382,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -15129,514 +21396,543 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 20.6 + Time prior to 1st pass: 20.6 - Time after variat. SCF: 213.1 - Time prior to 1st pass: 213.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2752.6524434945 -2.75D+03 2.19D-02 1.42D-01 214.1 - d= 0,ls=0.0,diis 2 -2752.6158774649 3.66D-02 4.72D-03 1.88D-02 215.2 - d= 0,ls=0.0,diis 3 -2752.6298166441 -1.39D-02 3.27D-04 4.67D-05 216.2 - d= 0,ls=0.0,diis 4 -2752.6295784238 2.38D-04 3.72D-05 4.97D-07 217.3 - d= 0,ls=0.0,diis 5 -2752.6296019399 -2.35D-05 5.72D-06 3.53D-09 218.4 - Resetting Diis - d= 0,ls=0.0,diis 6 -2752.6295988584 3.08D-06 3.29D-07 3.95D-11 219.4 - d= 0,ls=0.0,diis 7 -2752.6295993286 -4.70D-07 1.67D-08 4.05D-14 220.5 + d= 0,ls=0.0,diis 1 -2753.2535541012 -2.75D+03 1.94D-03 4.44D-03 20.7 + 1.94D-03 4.44D-03 + d= 0,ls=0.0,diis 2 -2753.2539644828 -4.10D-04 2.31D-04 3.86D-05 20.7 + 2.31D-04 3.86D-05 + d= 0,ls=0.0,diis 3 -2753.2539769235 -1.24D-05 3.94D-05 1.20D-06 20.8 + 3.94D-05 1.20D-06 + d= 0,ls=0.0,diis 4 -2753.2539772977 -3.74D-07 2.93D-06 1.69D-09 20.9 + 2.93D-06 1.69D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2752.629599328590 - One electron energy = -3823.166553253207 - Coulomb energy = 1165.158440288292 - Exchange-Corr. energy = -94.621486363674 + Total DFT energy = -2753.253977297701 + One electron energy = -3828.411726857303 + Coulomb energy = 1170.604408911460 + Exchange-Corr. energy = -95.446659351858 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 35.999999980089 + Numeric. integr. density = 35.999999987466 - Total iterative time = 7.4s + Total iterative time = 0.3s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-8.226795D+00 - MO Center= 1.3D-16, 1.9D-17, 3.8D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-8.436583D+00 + MO Center= -8.4D-14, -1.9D-14, 7.8D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.847437 1 Kr px 11 -0.687833 1 Kr pz - 6 -0.350493 1 Kr px 8 0.284482 1 Kr pz - - Vector 9 Occ=2.000000D+00 E=-8.226795D+00 - MO Center= 1.8D-16, -9.2D-16, 2.6D-16, r^2= 9.7D-02 + 9 1.008348 1 Kr px 6 -0.416458 1 Kr px + 11 -0.409405 1 Kr pz 8 0.169088 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-8.436583D+00 + MO Center= 1.7D-14, -1.4D-13, 4.2D-15, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.091150 1 Kr py 7 -0.451291 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.716129D+00 - MO Center= -2.9D-17, 2.8D-19, -2.3D-16, r^2= 1.1D-01 + 10 1.088007 1 Kr py 7 -0.449358 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.904099D+00 + MO Center= -1.2D-14, -9.7D-15, -4.0D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.722127 1 Kr dxz - - Vector 11 Occ=2.000000D+00 E=-3.716129D+00 - MO Center= -1.5D-16, -2.0D-19, -2.7D-16, r^2= 1.1D-01 + 20 1.045778 1 Kr dxz 22 0.801768 1 Kr dyz + 23 0.604843 1 Kr dzz 18 -0.418068 1 Kr dxx + 19 0.288002 1 Kr dxy 21 -0.186775 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.904099D+00 + MO Center= 5.8D-15, -3.3D-15, -4.9D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.861671 1 Kr dxx 23 -0.860458 1 Kr dzz - - Vector 12 Occ=2.000000D+00 E=-3.716129D+00 - MO Center= -1.8D-16, 2.1D-16, -8.4D-17, r^2= 1.1D-01 + 22 1.251275 1 Kr dyz 20 -0.895723 1 Kr dxz + 19 0.679582 1 Kr dxy 21 0.199074 1 Kr dyy + 23 -0.173189 1 Kr dzz + + Vector 12 Occ=1.000000D+00 E=-3.904099D+00 + MO Center= -6.0D-14, -6.4D-16, -1.2D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.557698 1 Kr dxy 22 0.734462 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.716129D+00 - MO Center= 5.6D-17, -2.5D-17, -1.2D-16, r^2= 1.1D-01 + 20 0.916382 1 Kr dxz 23 -0.688129 1 Kr dzz + 18 0.604777 1 Kr dxx 22 0.607207 1 Kr dyz + 19 -0.263676 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.904099D+00 + MO Center= -2.9D-15, -2.3D-15, 1.5D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.557697 1 Kr dyz 19 -0.734456 1 Kr dxy - - Vector 14 Occ=2.000000D+00 E=-3.716129D+00 - MO Center= 3.4D-17, 3.9D-16, 1.3D-16, r^2= 1.1D-01 + 19 1.384760 1 Kr dxy 22 -0.619851 1 Kr dyz + 20 0.463689 1 Kr dxz 21 0.375947 1 Kr dyy + 23 -0.274052 1 Kr dzz + + Vector 14 Occ=1.000000D+00 E=-3.904099D+00 + MO Center= -3.6D-14, -7.8D-15, -5.9D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.994292 1 Kr dyy 18 -0.496095 1 Kr dxx - 23 -0.498196 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-1.071020D+00 - MO Center= 1.1D-14, 1.5D-13, 1.1D-14, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.607261 1 Kr s 5 -0.529526 1 Kr s - 3 0.489874 1 Kr s 2 0.162558 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-4.506070D-01 - MO Center= 1.8D-15, -2.4D-13, 2.4D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.824218 1 Kr py 10 0.390961 1 Kr py - 16 0.334904 1 Kr py - - Vector 17 Occ=2.000000D+00 E=-4.506070D-01 - MO Center= 3.0D-15, 4.4D-14, -9.9D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.822060 1 Kr pz 11 0.389937 1 Kr pz - 17 0.334027 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-4.506070D-01 - MO Center= -1.2D-14, 4.3D-14, 1.0D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.822060 1 Kr px 9 0.389937 1 Kr px - 15 0.334027 1 Kr px - - Vector 19 Occ=0.000000D+00 E= 4.659646D-01 - MO Center= 4.2D-15, 8.4D-11, 7.8D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -1.255875 1 Kr py 13 1.150389 1 Kr py - 10 0.383463 1 Kr py - - Vector 20 Occ=0.000000D+00 E= 4.659646D-01 - MO Center= 1.7D-13, -3.6D-15, 4.9D-12, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -1.255136 1 Kr pz 14 1.149712 1 Kr pz - 11 0.383237 1 Kr pz - - Vector 21 Occ=0.000000D+00 E= 4.659646D-01 - MO Center= 4.9D-12, -2.8D-15, -1.7D-13, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -1.255136 1 Kr px 12 1.149712 1 Kr px - 9 0.383237 1 Kr px - - Vector 22 Occ=0.000000D+00 E= 4.678745D-01 - MO Center= -5.0D-12, -8.4D-11, -4.7D-12, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.690909 1 Kr s 4 1.896923 1 Kr s - 24 -0.787190 1 Kr dxx 27 -0.787190 1 Kr dyy - 29 -0.787190 1 Kr dzz 3 -0.323679 1 Kr s - 2 0.188754 1 Kr s - - Vector 23 Occ=0.000000D+00 E= 7.819754D-01 - MO Center= -1.7D-15, -4.0D-19, -1.7D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.765156 1 Kr dxz 20 -0.390640 1 Kr dxz - - Vector 24 Occ=0.000000D+00 E= 7.819754D-01 - MO Center= 4.2D-16, -1.3D-14, -6.5D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.955878 1 Kr dyy 28 -0.602530 1 Kr dyz - 29 -0.503405 1 Kr dzz 24 -0.452472 1 Kr dxx - 21 -0.211542 1 Kr dyy - - Vector 25 Occ=0.000000D+00 E= 7.819754D-01 - MO Center= -1.0D-15, -3.8D-14, 3.7D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.622426 1 Kr dyz 22 -0.359053 1 Kr dyz - 27 0.351880 1 Kr dyy 25 -0.334702 1 Kr dxy - 29 -0.184523 1 Kr dzz 24 -0.167357 1 Kr dxx - - Vector 26 Occ=0.000000D+00 E= 7.819754D-01 - MO Center= -5.5D-15, -4.1D-14, 3.2D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.725145 1 Kr dxy 19 -0.381785 1 Kr dxy - 28 0.346683 1 Kr dyz - - Vector 27 Occ=0.000000D+00 E= 7.819754D-01 - MO Center= 3.4D-15, -3.1D-16, -1.8D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.895468 1 Kr dxx 29 -0.863452 1 Kr dzz - 18 -0.198173 1 Kr dxx 23 0.191087 1 Kr dzz - - Vector 28 Occ=0.000000D+00 E= 2.154219D+00 - MO Center= -2.4D-17, -1.1D-15, 9.7D-17, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.893563 1 Kr s 24 -1.944085 1 Kr dxx - 27 -1.944085 1 Kr dyy 29 -1.944085 1 Kr dzz - 3 -0.918078 1 Kr s 4 -0.603462 1 Kr s - 2 -0.170209 1 Kr s - - - Task times cpu: 8.1s wall: 8.1s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 1 - No. of electrons : 36 - Alpha electrons : 18 - Beta electrons : 18 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Kr 1.15 112 5.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 FT97 Correlation (M Filatov, W Thiel, Int.J.Quant.Chem. 62, 603 (1997) doi:10.1002/(SICI)1097-461X(1997)62:6<603::AID-QUA4>3.0.CO;2-#) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2751.43658543 - - Non-variational initial energy - ------------------------------ - - Total energy = -2751.436585 - 1-e energy = -3827.731820 - 2-e energy = 1076.295235 - HOMO = -0.525439 - LUMO = 0.441898 - - Time after variat. SCF: 221.1 - Time prior to 1st pass: 221.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.2535541017 -2.75D+03 3.88D-03 1.78D-02 222.1 - d= 0,ls=0.0,diis 2 -2753.2539644833 -4.10D-04 4.61D-04 1.54D-04 223.0 - d= 0,ls=0.0,diis 3 -2753.2539769240 -1.24D-05 7.88D-05 4.80D-06 223.9 - d= 0,ls=0.0,diis 4 -2753.2539772982 -3.74D-07 5.86D-06 6.74D-09 224.9 - - - Total DFT energy = -2753.253977298201 - One electron energy = -3828.411726857416 - Coulomb energy = 1170.604408910811 - Exchange-Corr. energy = -95.446659351597 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 35.999999987467 - - Total iterative time = 3.7s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-8.436583D+00 - MO Center= 1.7D-13, 8.0D-16, -7.2D-14, r^2= 9.7D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.804450 1 Kr pz 9 -0.562017 1 Kr px - 10 0.481969 1 Kr py 8 -0.332246 1 Kr pz - 6 0.232119 1 Kr px 7 -0.199058 1 Kr py - - Vector 9 Occ=2.000000D+00 E=-8.436583D+00 - MO Center= -2.1D-14, 1.5D-13, -1.8D-14, r^2= 9.7D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 -0.726641 1 Kr pz 10 0.673084 1 Kr py - 9 -0.462869 1 Kr px 8 0.300110 1 Kr pz - 7 -0.277990 1 Kr py 6 0.191169 1 Kr px - - Vector 10 Occ=2.000000D+00 E=-3.904099D+00 - MO Center= -8.7D-15, -7.6D-14, -2.1D-14, r^2= 1.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.410662 1 Kr dxy 22 -0.660814 1 Kr dyz - 20 -0.356229 1 Kr dxz 18 0.350970 1 Kr dxx - 23 -0.284285 1 Kr dzz - - Vector 11 Occ=2.000000D+00 E=-3.904099D+00 - MO Center= -3.4D-14, -8.3D-14, -7.6D-14, r^2= 1.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.118208 1 Kr dyz 19 0.745069 1 Kr dxy - 18 -0.525909 1 Kr dxx 20 -0.488105 1 Kr dxz - 21 0.418619 1 Kr dyy - - Vector 12 Occ=2.000000D+00 E=-3.904099D+00 - MO Center= -9.7D-17, -1.9D-14, -6.8D-14, r^2= 1.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.881811 1 Kr dzz 20 -0.559839 1 Kr dxz - 22 -0.555209 1 Kr dyz 21 -0.455646 1 Kr dyy - 18 -0.426165 1 Kr dxx - - Vector 13 Occ=2.000000D+00 E=-3.904099D+00 - MO Center= -6.9D-14, -1.3D-14, -6.2D-14, r^2= 1.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.513805 1 Kr dxz 19 0.619395 1 Kr dxy - 23 0.295737 1 Kr dzz 18 -0.238270 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.904099D+00 - MO Center= -4.9D-14, -6.4D-14, 7.6D-15, r^2= 1.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.987423 1 Kr dyz 21 -0.774299 1 Kr dyy - 18 0.593291 1 Kr dxx 23 0.181008 1 Kr dzz - 19 0.163010 1 Kr dxy - - Vector 15 Occ=2.000000D+00 E=-1.194122D+00 - MO Center= 1.0D-12, -4.7D-14, 6.2D-13, r^2= 8.4D-01 + 21 0.875982 1 Kr dyy 18 -0.662235 1 Kr dxx + 19 -0.662243 1 Kr dxy 23 -0.213747 1 Kr dzz + + Vector 15 Occ=1.000000D+00 E=-1.194122D+00 + MO Center= 1.4D-12, 1.8D-12, -2.0D-12, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643337 1 Kr s 3 0.488604 1 Kr s 5 -0.466843 1 Kr s 2 0.164149 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-5.596424D-01 - MO Center= 2.5D-13, 4.6D-13, 1.5D-13, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-5.596424D-01 + MO Center= 5.5D-14, 8.8D-13, -6.0D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.713897 1 Kr py 14 -0.520595 1 Kr pz - 10 0.329066 1 Kr py 11 -0.239965 1 Kr pz - 16 0.214091 1 Kr py 17 -0.156121 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-5.596424D-01 - MO Center= -1.8D-13, -2.2D-13, -6.2D-13, r^2= 1.2D+00 + 12 0.807531 1 Kr px 9 0.372227 1 Kr px + 13 -0.339667 1 Kr py 15 0.242171 1 Kr px + 10 -0.156568 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-5.596424D-01 + MO Center= -8.6D-14, -1.5D-12, 1.8D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.605945 1 Kr pz 12 0.511159 1 Kr px - 13 0.395489 1 Kr py 11 0.279307 1 Kr pz - 9 0.235616 1 Kr px 10 0.182298 1 Kr py - 17 0.181717 1 Kr pz 15 0.153292 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-5.596424D-01 - MO Center= 2.0D-14, 2.0D-13, 6.3D-13, r^2= 1.2D+00 + 13 0.670277 1 Kr py 14 -0.546302 1 Kr pz + 10 0.308960 1 Kr py 11 -0.251815 1 Kr pz + 16 0.201009 1 Kr py 12 0.192738 1 Kr px + 17 -0.163831 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-5.596424D-01 + MO Center= -1.3D-13, 3.0D-13, -7.1D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.720683 1 Kr px 14 -0.382984 1 Kr pz - 13 -0.344680 1 Kr py 9 0.332194 1 Kr px - 15 0.216126 1 Kr px 11 -0.176534 1 Kr pz - 10 -0.158878 1 Kr py - + 14 0.684861 1 Kr pz 13 0.469276 1 Kr py + 11 0.315682 1 Kr pz 12 0.309209 1 Kr px + 10 0.216310 1 Kr py 17 0.205383 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 4.233307D-01 - MO Center= 2.2D-10, -4.4D-11, 6.4D-11, r^2= 2.8D+00 + MO Center= 7.7D-11, 1.3D-10, -5.8D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.578936 1 Kr s 4 1.904460 1 Kr s 24 -0.726701 1 Kr dxx 27 -0.726701 1 Kr dyy 29 -0.726701 1 Kr dzz 3 -0.314665 1 Kr s 2 0.191101 1 Kr s - + Vector 20 Occ=0.000000D+00 E= 4.252338D-01 - MO Center= 2.3D-12, 7.5D-12, -5.0D-12, r^2= 3.6D+00 + MO Center= -8.0D-11, 3.4D-11, 1.0D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.042727 1 Kr py 13 -0.904412 1 Kr py - 17 -0.645351 1 Kr pz 14 0.559747 1 Kr pz - 15 0.339149 1 Kr px 10 -0.294507 1 Kr py - 12 -0.294162 1 Kr px 11 0.182272 1 Kr pz - + 15 1.161469 1 Kr px 12 -1.007403 1 Kr px + 16 -0.498428 1 Kr py 13 0.432313 1 Kr py + 9 -0.328044 1 Kr px + Vector 21 Occ=0.000000D+00 E= 4.252338D-01 - MO Center= -1.2D-10, -4.0D-11, -1.3D-10, r^2= 3.6D+00 + MO Center= -1.1D-10, -3.5D-10, 3.4D-10, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.897398 1 Kr pz 15 0.858605 1 Kr px - 14 -0.778360 1 Kr pz 12 -0.744713 1 Kr px - 16 0.276143 1 Kr py 11 -0.253460 1 Kr pz - 9 -0.242503 1 Kr px 13 -0.239513 1 Kr py - + 16 0.895731 1 Kr py 17 -0.860331 1 Kr pz + 13 -0.776914 1 Kr py 14 0.746210 1 Kr pz + 15 0.276184 1 Kr px 10 -0.252989 1 Kr py + 11 0.242991 1 Kr pz 12 -0.239548 1 Kr px + Vector 22 Occ=0.000000D+00 E= 4.252338D-01 - MO Center= -9.8D-11, 7.6D-11, 7.0D-11, r^2= 3.6D+00 + MO Center= 1.1D-10, 1.9D-10, 2.3D-10, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.875532 1 Kr px 12 -0.759394 1 Kr px - 16 -0.674719 1 Kr py 17 -0.630063 1 Kr pz - 13 0.585219 1 Kr py 14 0.546487 1 Kr pz - 9 -0.247284 1 Kr px 10 0.190567 1 Kr py - 11 0.177954 1 Kr pz - + 17 0.925890 1 Kr pz 14 -0.803072 1 Kr pz + 16 0.753669 1 Kr py 13 -0.653696 1 Kr py + 15 0.439878 1 Kr px 12 -0.381529 1 Kr px + 11 -0.261507 1 Kr pz 10 -0.212865 1 Kr py + Vector 23 Occ=0.000000D+00 E= 6.743145D-01 - MO Center= 4.8D-14, 5.4D-14, -1.8D-14, r^2= 1.2D+00 + MO Center= -3.0D-13, -1.3D-13, 2.6D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.133821 1 Kr dyz 26 1.124910 1 Kr dxz - 25 0.575365 1 Kr dxy 24 0.255153 1 Kr dxx - 22 -0.247117 1 Kr dyz 20 -0.245175 1 Kr dxz - 27 -0.226872 1 Kr dyy - + 24 0.981676 1 Kr dxx 27 -0.578749 1 Kr dyy + 25 0.440728 1 Kr dxy 29 -0.402927 1 Kr dzz + 18 -0.213957 1 Kr dxx + Vector 24 Occ=0.000000D+00 E= 6.743145D-01 - MO Center= -1.7D-13, 1.6D-14, 4.8D-14, r^2= 1.2D+00 + MO Center= -9.6D-14, -1.9D-15, 8.6D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.492812 1 Kr dxy 28 -0.485320 1 Kr dyz - 24 -0.442445 1 Kr dxx 27 0.344258 1 Kr dyy - 19 -0.325360 1 Kr dxy - + 25 1.544482 1 Kr dxy 29 0.443376 1 Kr dzz + 19 -0.336621 1 Kr dxy 26 -0.327273 1 Kr dxz + 24 -0.266543 1 Kr dxx 27 -0.176833 1 Kr dyy + 28 -0.162606 1 Kr dyz + Vector 25 Occ=0.000000D+00 E= 6.743145D-01 - MO Center= 3.5D-14, -1.8D-14, -9.6D-14, r^2= 1.2D+00 + MO Center= 3.5D-14, -7.5D-14, 1.0D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.867681 1 Kr dyy 29 -0.798259 1 Kr dzz - 26 0.456788 1 Kr dxz 25 -0.339091 1 Kr dxy - 21 -0.189112 1 Kr dyy 23 0.173981 1 Kr dzz - + 26 1.321395 1 Kr dxz 28 -0.997626 1 Kr dyz + 25 0.363164 1 Kr dxy 20 -0.287999 1 Kr dxz + 27 0.255460 1 Kr dyy 29 -0.236997 1 Kr dzz + 22 0.217433 1 Kr dyz + Vector 26 Occ=0.000000D+00 E= 6.743145D-01 - MO Center= -5.0D-14, 3.9D-15, -9.7D-14, r^2= 1.2D+00 + MO Center= -6.5D-15, -2.6D-13, 2.4D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.269026 1 Kr dxz 28 -1.083279 1 Kr dyz - 25 -0.401381 1 Kr dxy 20 -0.276585 1 Kr dxz - 22 0.236102 1 Kr dyz 29 0.231248 1 Kr dzz - 27 -0.168801 1 Kr dyy - + 26 0.796902 1 Kr dxz 29 0.766430 1 Kr dzz + 27 -0.739341 1 Kr dyy 25 -0.433406 1 Kr dxy + 20 -0.173685 1 Kr dxz 23 -0.167044 1 Kr dzz + 21 0.161140 1 Kr dyy 28 0.155967 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 6.743145D-01 - MO Center= -2.5D-13, -8.5D-14, -6.6D-15, r^2= 1.2D+00 + MO Center= 4.8D-14, 1.1D-13, 2.1D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.877122 1 Kr dxx 28 -0.647205 1 Kr dyz - 29 -0.581196 1 Kr dzz 25 0.530229 1 Kr dxy - 27 -0.295926 1 Kr dyy 18 -0.191169 1 Kr dxx - 26 -0.165354 1 Kr dxz - + 28 1.438821 1 Kr dyz 26 0.792788 1 Kr dxz + 25 0.466232 1 Kr dxy 22 -0.313592 1 Kr dyz + 27 0.246610 1 Kr dyy 29 -0.190807 1 Kr dzz + 20 -0.172789 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 2.058302D+00 - MO Center= 9.9D-14, 9.9D-14, 1.1D-13, r^2= 1.7D+00 + MO Center= 8.8D-14, 5.8D-14, 5.3D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.002460 1 Kr s 24 -1.966645 1 Kr dxx 27 -1.966645 1 Kr dyy 29 -1.966645 1 Kr dzz 3 -0.927688 1 Kr s 4 -0.543354 1 Kr s 2 -0.162079 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-8.436583D+00 + MO Center= -2.9D-14, -1.5D-13, -3.8D-14, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.041107 1 Kr py 7 -0.429987 1 Kr py + 11 0.294370 1 Kr pz 9 0.157288 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-8.436583D+00 + MO Center= 1.9D-14, 2.7D-15, -1.2D-13, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.042894 1 Kr pz 8 -0.430725 1 Kr pz + 10 -0.310781 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.904099D+00 + MO Center= 1.9D-14, -5.1D-15, -8.2D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.890142 1 Kr dxx 20 -0.535601 1 Kr dxz + 23 -0.461915 1 Kr dzz 19 0.441368 1 Kr dxy + 21 -0.428227 1 Kr dyy 22 -0.332507 1 Kr dyz + + Vector 11 Occ=1.000000D+00 E=-3.904099D+00 + MO Center= -3.7D-14, 1.0D-14, -4.5D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.184739 1 Kr dxz 22 -1.047532 1 Kr dyz + 19 -0.399749 1 Kr dxy 21 -0.320566 1 Kr dyy + 18 0.179087 1 Kr dxx + + Vector 12 Occ=1.000000D+00 E=-3.904099D+00 + MO Center= 7.4D-15, 2.3D-15, -4.0D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.476621 1 Kr dxy 22 -0.674594 1 Kr dyz + 18 -0.306969 1 Kr dxx 21 0.251540 1 Kr dyy + + Vector 13 Occ=1.000000D+00 E=-3.904099D+00 + MO Center= -2.9D-14, -3.4D-14, 6.3D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.053803 1 Kr dxz 22 0.766057 1 Kr dyz + 23 -0.625431 1 Kr dzz 21 0.378730 1 Kr dyy + 19 0.286643 1 Kr dxy 18 0.246700 1 Kr dxx + + Vector 14 Occ=1.000000D+00 E=-3.904099D+00 + MO Center= 8.4D-15, -6.0D-15, 2.0D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.848896 1 Kr dyz 21 -0.705190 1 Kr dyy + 23 0.602101 1 Kr dzz 19 0.594351 1 Kr dxy + 20 0.394538 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-1.194122D+00 + MO Center= 7.1D-13, -8.1D-13, -1.2D-12, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643337 1 Kr s 3 0.488604 1 Kr s + 5 -0.466843 1 Kr s 2 0.164149 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-5.596424D-01 + MO Center= -9.2D-13, 8.8D-13, 1.5D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.716299 1 Kr pz 13 0.418366 1 Kr py + 11 0.330174 1 Kr pz 12 -0.311047 1 Kr px + 17 0.214811 1 Kr pz 10 0.192843 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-5.596424D-01 + MO Center= 7.3D-13, 2.0D-13, 2.1D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.682136 1 Kr py 14 -0.506989 1 Kr pz + 10 0.314426 1 Kr py 12 -0.250037 1 Kr px + 11 -0.233693 1 Kr pz 16 0.204566 1 Kr py + 17 -0.152041 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-5.596424D-01 + MO Center= 2.0D-13, -4.5D-13, -8.8D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.790946 1 Kr px 13 0.380166 1 Kr py + 9 0.364582 1 Kr px 15 0.237197 1 Kr px + 10 0.175235 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 4.233307D-01 + MO Center= -3.6D-11, -3.3D-10, -4.6D-10, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.578936 1 Kr s 4 1.904460 1 Kr s + 24 -0.726701 1 Kr dxx 27 -0.726701 1 Kr dyy + 29 -0.726701 1 Kr dzz 3 -0.314665 1 Kr s + 2 0.191101 1 Kr s + + Vector 20 Occ=0.000000D+00 E= 4.252338D-01 + MO Center= -1.6D-10, 2.1D-10, 4.5D-10, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.091567 1 Kr pz 14 -0.946773 1 Kr pz + 16 0.523480 1 Kr py 13 -0.454042 1 Kr py + 15 -0.391447 1 Kr px 12 0.339522 1 Kr px + 11 -0.308301 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 4.252338D-01 + MO Center= -9.1D-12, 2.2D-11, -1.4D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.027887 1 Kr py 13 -0.891540 1 Kr py + 17 -0.635597 1 Kr pz 14 0.551286 1 Kr pz + 15 -0.397801 1 Kr px 12 0.345034 1 Kr px + 10 -0.290315 1 Kr py 11 0.179517 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 4.252338D-01 + MO Center= 2.0D-10, 9.6D-11, 2.8D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.143374 1 Kr px 12 -0.991708 1 Kr px + 16 0.536840 1 Kr py 13 -0.465630 1 Kr py + 9 -0.322933 1 Kr px 17 0.152574 1 Kr pz + 10 -0.151624 1 Kr py + + Vector 23 Occ=0.000000D+00 E= 6.743145D-01 + MO Center= -3.7D-14, 4.0D-14, 8.5D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.041546 1 Kr dxz 27 0.756238 1 Kr dyy + 29 -0.659186 1 Kr dzz 20 -0.227006 1 Kr dxz + 21 -0.164823 1 Kr dyy + + Vector 24 Occ=0.000000D+00 E= 6.743145D-01 + MO Center= 1.4D-13, 1.7D-13, 2.9D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.124175 1 Kr dxy 26 0.945240 1 Kr dxz + 29 0.499104 1 Kr dzz 28 0.460657 1 Kr dyz + 24 -0.249370 1 Kr dxx 27 -0.249734 1 Kr dyy + 19 -0.245015 1 Kr dxy 20 -0.206016 1 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 6.743145D-01 + MO Center= -2.7D-14, 1.9D-13, 1.0D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.555128 1 Kr dyz 26 -0.594020 1 Kr dxz + 22 -0.338941 1 Kr dyz 29 -0.301822 1 Kr dzz + 25 0.264239 1 Kr dxy 27 0.175254 1 Kr dyy + + Vector 26 Occ=0.000000D+00 E= 6.743145D-01 + MO Center= -4.9D-14, -1.1D-13, 5.2D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.846932 1 Kr dxz 25 -0.735557 1 Kr dxy + 24 0.696998 1 Kr dxx 27 -0.584170 1 Kr dyy + 28 0.422904 1 Kr dyz 20 -0.184590 1 Kr dxz + 19 0.160315 1 Kr dxy 18 -0.151911 1 Kr dxx + + Vector 27 Occ=0.000000D+00 E= 6.743145D-01 + MO Center= -3.7D-14, 4.8D-14, 4.9D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.114479 1 Kr dxy 24 0.682270 1 Kr dxx + 28 -0.554159 1 Kr dyz 29 -0.501462 1 Kr dzz + 26 -0.261374 1 Kr dxz 19 -0.242902 1 Kr dxy + 27 -0.180808 1 Kr dyy + + Vector 28 Occ=0.000000D+00 E= 2.058302D+00 + MO Center= 7.7D-14, 5.5D-14, 3.9D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.002460 1 Kr s 24 -1.966645 1 Kr dxx + 27 -1.966645 1 Kr dyy 29 -1.966645 1 Kr dzz + 3 -0.927688 1 Kr s 4 -0.543354 1 Kr s + 2 -0.162079 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 4.4s wall: 4.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 9 7 8 14 + overlap 1.000 1.000 0.835 0.985 0.822 1.000 0.914 0.947 0.938 0.731 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 12 10 15 18 17 16 19 22 + overlap 0.953 0.868 0.922 0.717 1.000 0.629 0.874 0.753 1.000 0.641 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 20 27 24 23 26 25 28 29 + overlap 0.839 0.762 0.780 0.647 0.672 0.550 0.666 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.89E-4 1.91E-4 1.92E-4 4.80E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.17E-2 6.30E-2 6.42E-2 6.42E-2 6.42E-2 6.42E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.31 0.32 0.32 0.32 0.32 0.32 7.96E-2 0.0 0.0 0.0 +dft:xcrho 28 41 60 5.90E-2 6.47E-2 7.00E-2 6.08E-2 6.39E-2 6.71E-2 1.12E-3 0.0 0.0 0.0 +dft:tabcd 28 41 60 7.40E-2 7.50E-2 7.70E-2 7.39E-2 7.49E-2 7.69E-2 1.28E-3 0.0 0.0 0.0 +dft:ebf 28 41 60 2.50E-2 2.77E-2 3.00E-2 2.76E-2 2.82E-2 2.86E-2 4.77E-4 0.0 0.0 0.0 +dft:excf 28 41 60 2.90E-2 3.17E-2 3.40E-2 3.09E-2 3.21E-2 3.28E-2 5.47E-4 0.0 0.0 0.0 +dft:diag 9 9 9 1.00E-3 1.00E-3 1.00E-3 1.25E-3 1.26E-3 1.26E-3 1.40E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.00E-5 3.10E-5 3.39E-5 8.46E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 2.00E-3 2.00E-3 2.00E-3 9.77E-4 9.78E-4 9.78E-4 1.22E-4 0.0 0.0 0.0 +dft:diis 4 4 4 4.00E-3 4.00E-3 4.00E-3 3.26E-3 3.26E-3 3.26E-3 8.16E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.31 0.32 0.32 0.32 0.32 0.32 7.97E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 5.00E-3 5.00E-3 5.00E-3 2.46E-3 2.53E-3 2.55E-3 4.19E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.00E-3 8.00E-3 8.10E-3 8.11E-3 8.12E-3 8.12E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.39 0.39 0.39 0.40 0.40 0.40 0.40 0.0 0.0 0.0 +dft:total 1 1 1 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.66D+02 + with a timing overhead of 7.98D-05s + + + Task times cpu: 0.4s wall: 0.4s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -15654,12 +21950,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -15671,7 +21968,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15686,7 +21983,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15695,18 +21992,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PBE Correlation (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -15715,203 +22006,527 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 21.0 + Time prior to 1st pass: 21.0 - Time after variat. SCF: 225.5 - Time prior to 1st pass: 225.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.2024443798 -2.75D+03 4.57D-03 6.13D-03 226.5 - d= 0,ls=0.0,diis 2 -2753.2033363585 -8.92D-04 6.24D-04 3.94D-04 227.4 - d= 0,ls=0.0,diis 3 -2753.2033626943 -2.63D-05 1.14D-04 4.58D-06 228.4 - d= 0,ls=0.0,diis 4 -2753.2033632934 -5.99D-07 8.52D-06 3.16D-08 229.4 + d= 0,ls=0.0,diis 1 -2753.2024443793 -2.75D+03 2.29D-03 1.53D-03 21.1 + 2.29D-03 1.53D-03 + d= 0,ls=0.0,diis 2 -2753.2033363581 -8.92D-04 3.12D-04 9.86D-05 21.1 + 3.12D-04 9.86D-05 + d= 0,ls=0.0,diis 3 -2753.2033626938 -2.63D-05 5.72D-05 1.15D-06 21.2 + 5.72D-05 1.15D-06 + d= 0,ls=0.0,diis 4 -2753.2033632929 -5.99D-07 4.26D-06 7.91D-09 21.3 + 4.26D-06 7.91D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.203363293379 - One electron energy = -3828.746676890103 - Coulomb energy = 1170.954353030801 - Exchange-Corr. energy = -95.411039434077 + Total DFT energy = -2753.203363292905 + One electron energy = -3828.746676970797 + Coulomb energy = 1170.954353115705 + Exchange-Corr. energy = -95.411039437813 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999988143 - Total iterative time = 3.9s + Total iterative time = 0.3s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-8.422558D+00 - MO Center= 8.9D-15, 4.8D-13, 1.1D-14, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-8.422558D+00 + MO Center= 6.3D-15, 5.1D-15, 1.2D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.844298 1 Kr px 11 -0.694961 1 Kr pz - 6 -0.348766 1 Kr px 8 0.287077 1 Kr pz - - Vector 9 Occ=2.000000D+00 E=-8.422558D+00 - MO Center= 9.9D-15, -4.0D-13, 9.9D-15, r^2= 9.7D-02 + 10 0.808207 1 Kr py 9 0.608543 1 Kr px + 11 -0.415074 1 Kr pz 7 -0.333857 1 Kr py + 6 -0.251379 1 Kr px 8 0.171460 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-8.422558D+00 + MO Center= 6.5D-15, 7.6D-15, 3.8D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.093531 1 Kr py 7 -0.451720 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.895413D+00 - MO Center= -1.0D-14, -2.4D-20, -1.0D-14, r^2= 1.1D-01 + 11 1.002758 1 Kr pz 8 -0.414223 1 Kr pz + 9 0.363312 1 Kr px 10 0.241433 1 Kr py + 6 -0.150078 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.895413D+00 + MO Center= -1.6D-14, -7.6D-15, -4.3D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.723360 1 Kr dxz - - Vector 11 Occ=2.000000D+00 E=-3.895413D+00 - MO Center= -1.0D-14, -9.2D-20, -1.0D-14, r^2= 1.1D-01 + 18 0.856293 1 Kr dxx 21 -0.648699 1 Kr dyy + 20 0.540566 1 Kr dxz 19 0.503702 1 Kr dxy + 23 -0.207594 1 Kr dzz 22 0.174947 1 Kr dyz + + Vector 11 Occ=1.000000D+00 E=-3.895413D+00 + MO Center= 1.3D-15, -3.6D-15, -1.0D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.861640 1 Kr dxx 23 -0.861721 1 Kr dzz - - Vector 12 Occ=2.000000D+00 E=-3.895413D+00 - MO Center= 9.6D-17, -6.4D-13, -1.0D-14, r^2= 1.1D-01 + 23 0.865650 1 Kr dzz 22 -0.715841 1 Kr dyz + 21 -0.591615 1 Kr dyy 19 0.328629 1 Kr dxy + 18 -0.274035 1 Kr dxx + + Vector 12 Occ=1.000000D+00 E=-3.895413D+00 + MO Center= -8.9D-15, -1.2D-14, -1.4D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.723525 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.895413D+00 - MO Center= -1.0D-14, -6.4D-13, -9.6D-17, r^2= 1.1D-01 + 22 1.247605 1 Kr dyz 20 0.934517 1 Kr dxz + 18 -0.365574 1 Kr dxx 23 0.360546 1 Kr dzz + + Vector 13 Occ=1.000000D+00 E=-3.895413D+00 + MO Center= 6.1D-16, -7.2D-15, -3.1D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.723525 1 Kr dxy - - Vector 14 Occ=2.000000D+00 E=-3.895413D+00 - MO Center= -3.3D-15, -8.5D-13, -3.4D-15, r^2= 1.1D-01 + 20 1.042861 1 Kr dxz 22 -0.819411 1 Kr dyz + 19 0.770301 1 Kr dxy 21 0.452361 1 Kr dyy + 23 -0.259998 1 Kr dzz 18 -0.192363 1 Kr dxx + + Vector 14 Occ=1.000000D+00 E=-3.895413D+00 + MO Center= -1.1D-14, -2.9D-15, -2.1D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.995125 1 Kr dyy 18 -0.497633 1 Kr dxx - 23 -0.497492 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-1.195964D+00 - MO Center= -8.0D-14, -5.1D-11, -7.9D-14, r^2= 8.4D-01 + 19 1.414952 1 Kr dxy 20 -0.846310 1 Kr dxz + 22 0.447029 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-1.195964D+00 + MO Center= -7.9D-14, -8.0D-14, -7.9D-14, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645857 1 Kr s 3 0.470234 1 Kr s 5 -0.433261 1 Kr s 2 0.164825 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-5.643460D-01 - MO Center= 2.4D-14, 9.7D-11, 2.4D-14, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-5.643460D-01 + MO Center= 1.1D-14, 2.1D-13, 4.0D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.892230 1 Kr py 10 0.410057 1 Kr py - 16 0.258389 1 Kr py - - Vector 17 Occ=2.000000D+00 E=-5.643460D-01 - MO Center= -2.7D-14, -2.9D-12, 2.7D-13, r^2= 1.2D+00 + 14 0.802547 1 Kr pz 13 0.388791 1 Kr py + 11 0.368840 1 Kr pz 17 0.232417 1 Kr pz + 10 0.178683 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-5.643460D-01 + MO Center= 3.5D-13, 1.7D-13, -3.2D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.873782 1 Kr pz 11 0.401579 1 Kr pz - 17 0.253047 1 Kr pz 12 -0.180499 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-5.643460D-01 - MO Center= 3.9D-13, -2.9D-12, 1.0D-13, r^2= 1.2D+00 + 12 0.809342 1 Kr px 9 0.371963 1 Kr px + 13 0.348585 1 Kr py 15 0.234385 1 Kr px + 10 0.160205 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-5.643460D-01 + MO Center= 2.8D-14, 2.1D-14, 2.6D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.873782 1 Kr px 9 0.401579 1 Kr px - 15 0.253047 1 Kr px 14 0.180499 1 Kr pz - + 13 0.723467 1 Kr py 12 -0.374440 1 Kr px + 14 -0.363957 1 Kr pz 10 0.332496 1 Kr py + 16 0.209516 1 Kr py 9 -0.172088 1 Kr px + 11 -0.167270 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 4.250468D-01 - MO Center= -1.5D-12, 3.2D-12, -1.9D-11, r^2= 3.6D+00 + MO Center= -1.7D-12, -1.9D-11, 2.0D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.269840 1 Kr pz 14 -1.095022 1 Kr pz - 11 -0.355577 1 Kr pz - + 16 1.268667 1 Kr py 13 -1.094010 1 Kr py + 10 -0.355249 1 Kr py + Vector 20 Occ=0.000000D+00 E= 4.250468D-01 - MO Center= -1.7D-11, 3.2D-12, 1.3D-12, r^2= 3.6D+00 + MO Center= -1.8D-11, 1.6D-12, -1.7D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.269840 1 Kr px 12 -1.095022 1 Kr px - 9 -0.355577 1 Kr px - + 15 1.263082 1 Kr px 12 -1.089194 1 Kr px + 9 -0.353685 1 Kr px + Vector 21 Occ=0.000000D+00 E= 4.250468D-01 - MO Center= 9.2D-15, -3.0D-09, 4.2D-16, r^2= 3.6D+00 + MO Center= 1.6D-12, -3.0D-13, -1.7D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.273813 1 Kr py 13 -1.098448 1 Kr py - 10 -0.356689 1 Kr py - + 17 1.267974 1 Kr pz 14 -1.093413 1 Kr pz + 11 -0.355055 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 4.308248D-01 - MO Center= 1.8D-11, 3.0D-09, 1.8D-11, r^2= 2.8D+00 + MO Center= 1.8D-11, 1.8D-11, 1.8D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.633647 1 Kr s 4 1.895276 1 Kr s 24 -0.753262 1 Kr dxx 27 -0.753262 1 Kr dyy 29 -0.753262 1 Kr dzz 3 -0.326608 1 Kr s 2 0.188324 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.657515D-01 - MO Center= -3.0D-14, -5.8D-19, -3.3D-14, r^2= 1.2D+00 + MO Center= -4.0D-14, -2.4D-14, 2.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.754171 1 Kr dxz 20 -0.381814 1 Kr dxz - + 24 0.970427 1 Kr dxx 27 -0.749956 1 Kr dyy + 29 -0.220471 1 Kr dzz 18 -0.211224 1 Kr dxx + 21 0.163236 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 6.657515D-01 - MO Center= -3.2D-14, 7.6D-19, -3.2D-14, r^2= 1.2D+00 + MO Center= -4.7D-15, -1.9D-14, -4.0D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.877041 1 Kr dxx 29 -0.877129 1 Kr dzz - 26 0.199235 1 Kr dxz 18 -0.190898 1 Kr dxx - 23 0.190917 1 Kr dzz - + 29 0.994335 1 Kr dzz 27 -0.689619 1 Kr dyy + 24 -0.304716 1 Kr dxx 23 -0.216428 1 Kr dzz + 21 0.150103 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 6.657515D-01 - MO Center= 3.5D-15, -1.1D-13, -2.8D-14, r^2= 1.2D+00 + MO Center= -2.6D-14, 1.6D-15, -3.4D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.751534 1 Kr dyz 22 -0.381241 1 Kr dyz - 25 -0.221218 1 Kr dxy - + 26 1.741659 1 Kr dxz 20 -0.379091 1 Kr dxz + 28 -0.263843 1 Kr dyz + Vector 26 Occ=0.000000D+00 E= 6.657515D-01 - MO Center= -3.5D-14, -1.1D-13, -4.4D-15, r^2= 1.2D+00 + MO Center= -2.6D-14, -3.6D-14, -4.2D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.751534 1 Kr dxy 19 -0.381240 1 Kr dxy - 28 0.221218 1 Kr dyz - + 28 1.497272 1 Kr dyz 25 0.913450 1 Kr dxy + 22 -0.325898 1 Kr dyz 19 -0.198822 1 Kr dxy + 26 0.171142 1 Kr dxz + Vector 27 Occ=0.000000D+00 E= 6.657515D-01 - MO Center= -1.2D-14, 1.5D-12, -1.1D-14, r^2= 1.2D+00 + MO Center= -1.2D-14, -2.9D-14, 8.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.019282 1 Kr dyy 24 -0.509719 1 Kr dxx - 29 -0.509564 1 Kr dzz 21 -0.221858 1 Kr dyy - + 25 1.504803 1 Kr dxy 28 -0.893749 1 Kr dyz + 19 -0.327537 1 Kr dxy 26 -0.229809 1 Kr dxz + 22 0.194534 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 2.066875D+00 - MO Center= -1.1D-15, -1.0D-11, -1.2D-15, r^2= 1.7D+00 + MO Center= -1.1D-15, -1.2D-15, -1.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.956923 1 Kr s 24 -1.956439 1 Kr dxx 27 -1.956439 1 Kr dyy 29 -1.956439 1 Kr dzz 3 -0.927895 1 Kr s 4 -0.573194 1 Kr s 2 -0.165634 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-8.422558D+00 + MO Center= 9.2D-15, 1.1D-14, 8.6D-15, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.768187 1 Kr py 11 -0.685777 1 Kr pz + 9 -0.367978 1 Kr px 7 -0.317326 1 Kr py + 8 0.283283 1 Kr pz 6 0.152006 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-8.422558D+00 + MO Center= 1.0D-14, 9.7D-15, 9.6D-15, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.830070 1 Kr px 11 -0.680307 1 Kr pz + 6 -0.342888 1 Kr px 8 0.281024 1 Kr pz + 10 -0.209703 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.895413D+00 + MO Center= -1.4D-14, -6.4D-15, -3.6D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.965882 1 Kr dxx 21 -0.639337 1 Kr dyy + 23 -0.326545 1 Kr dzz 20 0.214749 1 Kr dxz + 22 -0.154123 1 Kr dyz + + Vector 11 Occ=1.000000D+00 E=-3.895413D+00 + MO Center= -1.0D-15, -8.5D-15, -1.3D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.869700 1 Kr dzz 21 -0.719758 1 Kr dyy + 22 0.576572 1 Kr dyz 20 0.162977 1 Kr dxz + + Vector 12 Occ=1.000000D+00 E=-3.895413D+00 + MO Center= -1.9D-15, -7.9D-15, -9.8D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.598591 1 Kr dyz 23 -0.350877 1 Kr dzz + 19 0.204524 1 Kr dxy 21 0.198569 1 Kr dyy + 18 0.152308 1 Kr dxx + + Vector 13 Occ=1.000000D+00 E=-3.895413D+00 + MO Center= -9.1D-15, -8.6D-15, 2.6D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.673575 1 Kr dxy 20 -0.323862 1 Kr dxz + 22 -0.239869 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.895413D+00 + MO Center= -8.0D-15, -2.4D-15, -9.6D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.670701 1 Kr dxz 19 0.325280 1 Kr dxy + 21 0.153549 1 Kr dyy + + Vector 15 Occ=1.000000D+00 E=-1.195964D+00 + MO Center= -8.1D-14, -8.0D-14, -7.9D-14, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.645857 1 Kr s 3 0.470234 1 Kr s + 5 -0.433261 1 Kr s 2 0.164825 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-5.643460D-01 + MO Center= 2.8D-15, 3.1D-14, 3.9D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.683333 1 Kr px 14 -0.521868 1 Kr pz + 9 0.314051 1 Kr px 11 -0.239844 1 Kr pz + 13 -0.238294 1 Kr py 15 0.197893 1 Kr px + 17 -0.151133 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-5.643460D-01 + MO Center= 2.8D-14, 1.1D-14, 3.4D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.680719 1 Kr py 14 -0.547697 1 Kr pz + 10 0.312849 1 Kr py 11 -0.251714 1 Kr pz + 16 0.197136 1 Kr py 12 -0.180900 1 Kr px + 17 -0.158613 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-5.643460D-01 + MO Center= 3.6D-13, 3.5D-13, 3.2D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.544432 1 Kr px 13 0.525274 1 Kr py + 14 0.473029 1 Kr pz 9 0.250214 1 Kr px + 10 0.241409 1 Kr py 11 0.217398 1 Kr pz + 15 0.157667 1 Kr px 16 0.152119 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 4.250468D-01 + MO Center= 1.5D-13, -1.1D-13, -1.5D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.958171 1 Kr px 12 -0.826260 1 Kr px + 16 -0.825306 1 Kr py 13 0.711687 1 Kr py + 9 -0.268304 1 Kr px 10 0.231100 1 Kr py + 17 -0.152895 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 4.250468D-01 + MO Center= -1.6D-11, -1.9D-11, 5.6D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.967111 1 Kr py 13 -0.833969 1 Kr py + 15 0.828566 1 Kr px 12 -0.714497 1 Kr px + 10 -0.270808 1 Kr py 9 -0.232013 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 4.250468D-01 + MO Center= -2.0D-12, 1.2D-12, -1.9D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.264297 1 Kr pz 14 -1.090242 1 Kr pz + 11 -0.354025 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 4.308248D-01 + MO Center= 1.8D-11, 1.8D-11, 1.8D-11, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.633647 1 Kr s 4 1.895276 1 Kr s + 24 -0.753262 1 Kr dxx 27 -0.753262 1 Kr dyy + 29 -0.753262 1 Kr dzz 3 -0.326608 1 Kr s + 2 0.188324 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.657515D-01 + MO Center= -3.5D-14, -2.1D-15, -2.6D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.928424 1 Kr dxx 29 -0.823103 1 Kr dzz + 18 -0.202082 1 Kr dxx 23 0.179157 1 Kr dzz + + Vector 24 Occ=0.000000D+00 E= 6.657515D-01 + MO Center= -6.1D-15, -4.2D-14, -1.4D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.012762 1 Kr dyy 29 -0.598539 1 Kr dzz + 24 -0.414223 1 Kr dxx 21 -0.220439 1 Kr dyy + + Vector 25 Occ=0.000000D+00 E= 6.657515D-01 + MO Center= -3.1D-14, -2.9D-14, -2.7D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.246723 1 Kr dyz 26 1.239096 1 Kr dxz + 22 -0.271363 1 Kr dyz 20 -0.269703 1 Kr dxz + + Vector 26 Occ=0.000000D+00 E= 6.657515D-01 + MO Center= -9.3D-15, -2.9D-14, -1.6D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.348467 1 Kr dxy 26 0.860638 1 Kr dxz + 28 -0.743227 1 Kr dyz 19 -0.293508 1 Kr dxy + 20 -0.187327 1 Kr dxz 22 0.161771 1 Kr dyz + + Vector 27 Occ=0.000000D+00 E= 6.657515D-01 + MO Center= -2.4D-14, -3.3D-15, -2.0D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.133307 1 Kr dxy 28 1.001346 1 Kr dyz + 26 -0.910884 1 Kr dxz 19 -0.246677 1 Kr dxy + 22 -0.217954 1 Kr dyz 20 0.198264 1 Kr dxz + + Vector 28 Occ=0.000000D+00 E= 2.066875D+00 + MO Center= -1.1D-15, -1.1D-15, -1.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.956923 1 Kr s 24 -1.956439 1 Kr dxx + 27 -1.956439 1 Kr dyy 29 -1.956439 1 Kr dzz + 3 -0.927895 1 Kr s 4 -0.573194 1 Kr s + 2 -0.165634 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 4.5s wall: 4.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 9 7 7 10 + overlap 1.000 1.000 0.717 0.726 0.985 1.000 0.776 0.639 0.766 0.900 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 11 14 13 15 18 18 17 20 19 + overlap 0.699 0.544 0.751 0.848 1.000 0.714 0.700 0.954 0.814 0.791 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 26 27 26 28 29 + overlap 0.977 1.000 0.744 0.750 0.592 0.763 0.800 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.91E-4 1.92E-4 1.94E-4 4.84E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.17E-2 6.30E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.32 0.32 0.32 0.33 0.33 0.33 8.13E-2 0.0 0.0 0.0 +dft:xcrho 28 40 56 5.90E-2 6.37E-2 6.90E-2 6.02E-2 6.28E-2 6.55E-2 1.17E-3 0.0 0.0 0.0 +dft:tabcd 28 40 56 8.40E-2 9.05E-2 9.60E-2 8.54E-2 8.84E-2 9.06E-2 1.62E-3 0.0 0.0 0.0 +dft:ebf 28 40 56 2.40E-2 2.52E-2 2.60E-2 2.69E-2 2.80E-2 2.93E-2 5.23E-4 0.0 0.0 0.0 +dft:excf 28 40 56 2.00E-2 2.15E-2 2.20E-2 2.17E-2 2.31E-2 2.52E-2 4.50E-4 0.0 0.0 0.0 +dft:diag 9 9 9 1.00E-3 1.00E-3 1.00E-3 1.21E-3 1.21E-3 1.21E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.10E-5 3.22E-5 3.50E-5 8.76E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 9.66E-4 9.67E-4 9.68E-4 1.21E-4 0.0 0.0 0.0 +dft:diis 4 4 4 4.00E-3 4.00E-3 4.00E-3 3.26E-3 3.26E-3 3.26E-3 8.15E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.32 0.32 0.32 0.33 0.33 0.33 8.14E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 3.00E-3 3.00E-3 3.00E-3 2.45E-3 2.52E-3 2.54E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.00E-3 8.00E-3 7.78E-3 7.80E-3 7.81E-3 7.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.39 0.40 0.40 0.41 0.41 0.41 0.41 0.0 0.0 0.0 +dft:total 1 1 1 0.41 0.41 0.42 0.42 0.42 0.42 0.42 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.62D+02 + with a timing overhead of 7.86D-05s + + + Task times cpu: 0.4s wall: 0.4s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 T T F F F 1.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -15929,12 +22544,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + PKZB99 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -15946,7 +22561,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15961,7 +22576,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15970,18 +22585,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PKZB Correlation (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -15990,204 +22599,520 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 21.4 + Time prior to 1st pass: 21.4 - Time after variat. SCF: 230.0 - Time prior to 1st pass: 230.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.2200138829 -2.75D+03 4.44D-03 6.08D-03 231.0 - d= 0,ls=0.0,diis 2 -2753.2208721266 -8.58D-04 6.08D-04 3.82D-04 232.0 - d= 0,ls=0.0,diis 3 -2753.2208977839 -2.57D-05 1.11D-04 4.50D-06 233.0 - d= 0,ls=0.0,diis 4 -2753.2208983828 -5.99D-07 8.79D-06 3.37D-08 234.0 + d= 0,ls=0.0,diis 1 -2753.2200138824 -2.75D+03 2.22D-03 1.52D-03 21.5 + 2.22D-03 1.52D-03 + d= 0,ls=0.0,diis 2 -2753.2208721262 -8.58D-04 3.04D-04 9.56D-05 21.6 + 3.04D-04 9.56D-05 + d= 0,ls=0.0,diis 3 -2753.2208977834 -2.57D-05 5.55D-05 1.12D-06 21.8 + 5.55D-05 1.12D-06 + d= 0,ls=0.0,diis 4 -2753.2208983823 -5.99D-07 4.40D-06 8.43D-09 21.9 + 4.40D-06 8.43D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.220898382807 - One electron energy = -3828.730318432541 - Coulomb energy = 1170.937395673116 - Exchange-Corr. energy = -95.427975623381 + Total DFT energy = -2753.220898382322 + One electron energy = -3828.730318538481 + Coulomb energy = 1170.937395784368 + Exchange-Corr. energy = -95.427975628208 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999988123 - Total iterative time = 4.0s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-8.423425D+00 - MO Center= 2.0D-15, 6.7D-13, -5.1D-15, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-8.423425D+00 + MO Center= -1.2D-15, -2.9D-15, 1.3D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.941706 1 Kr pz 9 0.555886 1 Kr px - 8 -0.389001 1 Kr pz 6 -0.229626 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-8.423425D+00 - MO Center= 1.2D-14, -5.6D-13, 1.2D-14, r^2= 9.7D-02 + 10 0.817483 1 Kr py 9 0.723627 1 Kr px + 7 -0.337687 1 Kr py 6 -0.298916 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-8.423425D+00 + MO Center= 1.4D-14, 1.1D-14, 1.2D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.093535 1 Kr py 7 -0.451719 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.895780D+00 - MO Center= -1.3D-14, -3.2D-19, -1.3D-14, r^2= 1.1D-01 + 9 0.795017 1 Kr px 10 -0.720020 1 Kr py + 6 -0.328406 1 Kr px 7 0.297426 1 Kr py + 11 -0.212930 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.895780D+00 + MO Center= -1.6D-14, -4.5D-15, -3.4D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.723606 1 Kr dxz - - Vector 11 Occ=2.000000D+00 E=-3.895780D+00 - MO Center= -1.3D-14, -1.4D-19, -1.3D-14, r^2= 1.1D-01 + 18 0.983434 1 Kr dxx 21 -0.500191 1 Kr dyy + 23 -0.483242 1 Kr dzz 20 -0.260916 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.895780D+00 + MO Center= -1.1D-14, -1.0D-14, -1.4D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.861739 1 Kr dxx 23 -0.861868 1 Kr dzz - - Vector 12 Occ=2.000000D+00 E=-3.895780D+00 - MO Center= -1.5D-14, -8.8D-13, -5.6D-15, r^2= 1.1D-01 + 22 1.043499 1 Kr dyz 19 0.794002 1 Kr dxy + 20 -0.607754 1 Kr dxz 21 0.493581 1 Kr dyy + 23 -0.441251 1 Kr dzz + + Vector 12 Occ=1.000000D+00 E=-3.895780D+00 + MO Center= -7.3D-15, -7.9D-15, -1.1D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.617470 1 Kr dxy 22 0.595490 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.895780D+00 - MO Center= 2.6D-15, -8.8D-13, -7.0D-15, r^2= 1.1D-01 + 22 1.122283 1 Kr dyz 20 0.990700 1 Kr dxz + 19 -0.828618 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.895780D+00 + MO Center= -9.0D-15, -1.0D-14, -1.4D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.617470 1 Kr dyz 19 -0.595490 1 Kr dxy - - Vector 14 Occ=2.000000D+00 E=-3.895780D+00 - MO Center= -4.2D-15, -1.2D-12, -4.1D-15, r^2= 1.1D-01 + 19 1.184859 1 Kr dxy 20 0.662364 1 Kr dxz + 21 -0.516224 1 Kr dyy 23 0.473860 1 Kr dzz + 22 0.377562 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.895780D+00 + MO Center= 6.3D-16, -8.9D-15, -9.1D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.995125 1 Kr dyy 18 -0.497674 1 Kr dxx - 23 -0.497451 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-1.196417D+00 - MO Center= -9.2D-14, -7.1D-11, -9.2D-14, r^2= 8.4D-01 + 20 1.055066 1 Kr dxz 22 -0.692620 1 Kr dyz + 23 -0.571092 1 Kr dzz 19 0.498986 1 Kr dxy + 21 0.479523 1 Kr dyy + + Vector 15 Occ=1.000000D+00 E=-1.196417D+00 + MO Center= -9.4D-14, -9.2D-14, -9.1D-14, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645264 1 Kr s 3 0.470271 1 Kr s 5 -0.435127 1 Kr s 2 0.164794 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-5.645561D-01 - MO Center= 3.1D-14, 1.3D-10, 3.1D-14, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-5.645561D-01 + MO Center= 3.8D-13, 2.2D-13, 5.3D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.892046 1 Kr py 10 0.409993 1 Kr py - 16 0.258603 1 Kr py - - Vector 17 Occ=2.000000D+00 E=-5.645561D-01 - MO Center= 4.0D-13, -4.0D-12, 8.6D-15, r^2= 1.2D+00 + 14 0.696094 1 Kr pz 12 0.490304 1 Kr px + 11 0.319932 1 Kr pz 13 0.266082 1 Kr py + 9 0.225349 1 Kr px 17 0.201797 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-5.645561D-01 + MO Center= 1.1D-13, 3.4D-14, -3.0D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.890453 1 Kr px 9 0.409261 1 Kr px - 15 0.258141 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-5.645561D-01 - MO Center= 5.5D-14, -4.0D-12, 4.4D-13, r^2= 1.2D+00 + 12 0.722503 1 Kr px 14 -0.522063 1 Kr pz + 9 0.332069 1 Kr px 11 -0.239945 1 Kr pz + 15 0.209453 1 Kr px 17 -0.151346 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-5.645561D-01 + MO Center= -9.8D-15, 2.3D-13, -1.4D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.890453 1 Kr pz 11 0.409261 1 Kr pz - 17 0.258141 1 Kr pz - + 13 0.850742 1 Kr py 10 0.391009 1 Kr py + 16 0.246629 1 Kr py 14 -0.196591 1 Kr pz + 12 -0.182583 1 Kr px + Vector 19 Occ=0.000000D+00 E= 4.257245D-01 - MO Center= -1.3D-11, 4.4D-12, -2.5D-11, r^2= 3.6D+00 + MO Center= -2.6D-11, -1.3D-11, -1.3D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.135058 1 Kr pz 14 -0.978962 1 Kr pz - 15 0.578041 1 Kr px 12 -0.498548 1 Kr px - 11 -0.317900 1 Kr pz 9 -0.161894 1 Kr px - + 15 1.133621 1 Kr px 12 -0.977723 1 Kr px + 16 0.578173 1 Kr py 13 -0.498662 1 Kr py + 9 -0.317498 1 Kr px 10 -0.161931 1 Kr py + Vector 20 Occ=0.000000D+00 E= 4.257245D-01 - MO Center= -8.0D-12, 4.4D-12, 4.1D-12, r^2= 3.6D+00 + MO Center= 5.9D-12, -1.1D-11, -2.5D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.135058 1 Kr px 12 -0.978962 1 Kr px - 17 -0.578041 1 Kr pz 14 0.498548 1 Kr pz - 9 -0.317900 1 Kr px 11 0.161894 1 Kr pz - + 16 1.108449 1 Kr py 13 -0.956012 1 Kr py + 15 -0.577420 1 Kr px 12 0.498012 1 Kr px + 10 -0.310448 1 Kr py 17 0.245793 1 Kr pz + 14 -0.211991 1 Kr pz 9 0.161720 1 Kr px + Vector 21 Occ=0.000000D+00 E= 4.257245D-01 - MO Center= -1.8D-13, -4.7D-09, -6.1D-14, r^2= 3.6D+00 + MO Center= -8.8D-13, 3.4D-12, -1.8D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.273769 1 Kr py 13 -1.098597 1 Kr py - 10 -0.356750 1 Kr py - + 17 1.248586 1 Kr pz 14 -1.076877 1 Kr pz + 11 -0.349696 1 Kr pz 16 -0.244017 1 Kr py + 13 0.210459 1 Kr py + Vector 22 Occ=0.000000D+00 E= 4.320456D-01 - MO Center= 2.1D-11, 4.6D-09, 2.1D-11, r^2= 2.8D+00 + MO Center= 2.1D-11, 2.1D-11, 2.1D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.633687 1 Kr s 4 1.895312 1 Kr s 24 -0.753396 1 Kr dxx 27 -0.753396 1 Kr dyy 29 -0.753396 1 Kr dzz 3 -0.325684 1 Kr s 2 0.188275 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.674143D-01 - MO Center= -4.1D-14, 1.5D-19, -4.1D-14, r^2= 1.2D+00 + MO Center= -4.1D-14, -3.4D-14, 3.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.882710 1 Kr dxx 29 -0.882726 1 Kr dzz - 18 -0.192133 1 Kr dxx 23 0.192137 1 Kr dzz - + 24 0.921942 1 Kr dxx 27 -0.831449 1 Kr dyy + 18 -0.200673 1 Kr dxx 21 0.180976 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 6.674143D-01 - MO Center= -4.0D-14, 6.0D-19, -4.1D-14, r^2= 1.2D+00 + MO Center= -8.8D-15, -3.8D-14, -6.1D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.765436 1 Kr dxz 20 -0.384271 1 Kr dxz - + 28 1.149845 1 Kr dyz 29 0.768066 1 Kr dzz + 27 -0.423655 1 Kr dyy 24 -0.344411 1 Kr dxx + 22 -0.250279 1 Kr dyz 23 -0.167180 1 Kr dzz + Vector 25 Occ=0.000000D+00 E= 6.674143D-01 - MO Center= -4.9D-14, -1.6D-13, -2.6D-14, r^2= 1.2D+00 + MO Center= -1.1D-14, -2.7D-14, -3.9D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.557406 1 Kr dxy 28 0.831442 1 Kr dyz - 19 -0.338990 1 Kr dxy 22 -0.180974 1 Kr dyz - + 28 1.307424 1 Kr dyz 29 -0.662904 1 Kr dzz + 27 0.403445 1 Kr dyy 22 -0.284578 1 Kr dyz + 24 0.259459 1 Kr dxx 26 0.205226 1 Kr dxz + 25 0.162106 1 Kr dxy + Vector 26 Occ=0.000000D+00 E= 6.674143D-01 - MO Center= 7.9D-15, -1.6D-13, -1.5D-14, r^2= 1.2D+00 + MO Center= -3.6D-14, -3.9D-14, 2.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.557406 1 Kr dyz 25 -0.831442 1 Kr dxy - 22 -0.338990 1 Kr dyz 19 0.180974 1 Kr dxy - + 25 1.754460 1 Kr dxy 19 -0.381882 1 Kr dxy + 28 -0.180639 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 6.674143D-01 - MO Center= -1.3D-14, 1.8D-12, -1.3D-14, r^2= 1.2D+00 + MO Center= -3.8D-14, 5.4D-15, -4.3D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.019282 1 Kr dyy 24 -0.509655 1 Kr dxx - 29 -0.509627 1 Kr dzz 21 -0.221860 1 Kr dyy - + 26 1.745311 1 Kr dxz 20 -0.379890 1 Kr dxz + 28 -0.218575 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 2.069853D+00 - MO Center= 3.0D-15, -1.2D-11, 3.0D-15, r^2= 1.7D+00 + MO Center= 3.3D-15, 2.8D-15, 3.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.956683 1 Kr s 24 -1.956342 1 Kr dxx 27 -1.956342 1 Kr dyy 29 -1.956342 1 Kr dzz 3 -0.928542 1 Kr s 4 -0.572968 1 Kr s 2 -0.165512 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-8.423425D+00 + MO Center= 7.4D-15, 9.5D-15, 1.6D-14, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.751985 1 Kr px 11 -0.670655 1 Kr pz + 10 0.424925 1 Kr py 6 -0.310631 1 Kr px + 8 0.277035 1 Kr pz 7 -0.175528 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-8.423425D+00 + MO Center= 1.3D-14, 1.1D-14, 1.2D-14, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.902675 1 Kr py 9 -0.607505 1 Kr px + 7 -0.372878 1 Kr py 6 0.250949 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.895780D+00 + MO Center= -1.9D-15, -2.2D-15, -1.7D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.975260 1 Kr dzz 21 -0.509799 1 Kr dyy + 18 -0.465461 1 Kr dxx 19 0.313881 1 Kr dxy + + Vector 11 Occ=1.000000D+00 E=-3.895780D+00 + MO Center= -1.5D-14, -1.2D-14, -1.3D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.861760 1 Kr dxx 21 -0.836477 1 Kr dyy + 20 0.261699 1 Kr dxz + + Vector 12 Occ=1.000000D+00 E=-3.895780D+00 + MO Center= -1.1D-14, -1.5D-14, -7.1D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.415405 1 Kr dxy 20 0.895939 1 Kr dxz + 22 -0.226127 1 Kr dyz 23 -0.191076 1 Kr dzz + + Vector 13 Occ=1.000000D+00 E=-3.895780D+00 + MO Center= -5.8D-15, -1.6D-14, -1.1D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.499770 1 Kr dyz 20 0.779974 1 Kr dxz + 19 -0.252271 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.895780D+00 + MO Center= -8.3D-15, 3.1D-15, -6.1D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.215579 1 Kr dxz 19 -0.893451 1 Kr dxy + 22 -0.810983 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-1.196417D+00 + MO Center= -8.9D-14, -9.4D-14, -9.6D-14, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.645264 1 Kr s 3 0.470271 1 Kr s + 5 -0.435127 1 Kr s 2 0.164794 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-5.645561D-01 + MO Center= 2.8D-13, -3.8D-14, 4.3D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.752277 1 Kr pz 12 0.462471 1 Kr px + 11 0.345754 1 Kr pz 17 0.218084 1 Kr pz + 9 0.212556 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-5.645561D-01 + MO Center= 2.1D-13, 4.8D-13, -2.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.828363 1 Kr py 10 0.380724 1 Kr py + 12 0.325337 1 Kr px 16 0.240142 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-5.645561D-01 + MO Center= -5.7D-15, 4.8D-14, 5.6D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.689944 1 Kr px 14 -0.475509 1 Kr pz + 9 0.317105 1 Kr px 13 -0.305965 1 Kr py + 11 -0.218548 1 Kr pz 15 0.200014 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 4.257245D-01 + MO Center= -2.2D-11, -2.1D-12, 6.0D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.267693 1 Kr px 12 -1.093357 1 Kr px + 9 -0.355048 1 Kr px + + Vector 20 Occ=0.000000D+00 E= 4.257245D-01 + MO Center= 1.8D-12, -1.9D-11, 2.5D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.268132 1 Kr py 13 -1.093735 1 Kr py + 10 -0.355171 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 4.257245D-01 + MO Center= -5.6D-13, -5.9D-14, -2.2D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.273326 1 Kr pz 14 -1.098215 1 Kr pz + 11 -0.356625 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 4.320456D-01 + MO Center= 2.1D-11, 2.1D-11, 2.1D-11, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.633687 1 Kr s 4 1.895312 1 Kr s + 24 -0.753396 1 Kr dxx 27 -0.753396 1 Kr dyy + 29 -0.753396 1 Kr dzz 3 -0.325684 1 Kr s + 2 0.188275 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.674143D-01 + MO Center= -5.8D-14, -3.5D-14, -4.9D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.425917 1 Kr dxz 28 0.852556 1 Kr dyz + 25 0.494882 1 Kr dxy 20 -0.310370 1 Kr dxz + 24 0.190665 1 Kr dxx 22 -0.185570 1 Kr dyz + + Vector 24 Occ=0.000000D+00 E= 6.674143D-01 + MO Center= -4.3D-14, -3.4D-14, -1.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.948249 1 Kr dxx 27 -0.751554 1 Kr dyy + 26 -0.298734 1 Kr dxz 18 -0.206399 1 Kr dxx + 29 -0.196695 1 Kr dzz 21 0.163586 1 Kr dyy + + Vector 25 Occ=0.000000D+00 E= 6.674143D-01 + MO Center= -3.3D-15, -2.2D-14, -5.1D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.995412 1 Kr dzz 27 -0.676624 1 Kr dyy + 24 -0.318788 1 Kr dxx 23 -0.216665 1 Kr dzz + + Vector 26 Occ=0.000000D+00 E= 6.674143D-01 + MO Center= 2.6D-15, -1.1D-14, -4.4D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.476522 1 Kr dyz 26 -0.942074 1 Kr dxz + 22 -0.321385 1 Kr dyz 25 0.210200 1 Kr dxy + 20 0.205055 1 Kr dxz + + Vector 27 Occ=0.000000D+00 E= 6.674143D-01 + MO Center= -3.1D-14, -3.7D-14, 1.2D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.675591 1 Kr dxy 28 -0.440816 1 Kr dyz + 19 -0.364715 1 Kr dxy 26 -0.322580 1 Kr dxz + + Vector 28 Occ=0.000000D+00 E= 2.069853D+00 + MO Center= 3.2D-15, 4.0D-15, 2.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.956683 1 Kr s 24 -1.956342 1 Kr dxx + 27 -1.956342 1 Kr dyy 29 -1.956342 1 Kr dzz + 3 -0.928542 1 Kr s 4 -0.572968 1 Kr s + 2 -0.165512 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 4.7s wall: 4.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 8 9 11 + overlap 1.000 1.000 0.986 0.969 0.964 1.000 0.817 0.781 0.928 0.836 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 13 12 12 15 16 18 17 19 20 + overlap 0.754 0.887 0.632 0.727 1.000 0.901 0.925 0.826 0.927 0.909 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 24 25 25 27 23 28 29 + overlap 0.981 1.000 0.981 0.735 0.659 0.961 0.737 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.90E-4 1.93E-4 1.94E-4 4.85E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.27E-2 6.40E-2 6.44E-2 6.44E-2 6.44E-2 6.44E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.44 0.46 0.47 0.47 0.47 0.47 0.12 0.0 0.0 0.0 +dft:xcrho 32 40 44 0.14 0.15 0.15 0.14 0.15 0.15 3.47E-3 0.0 0.0 0.0 +dft:tabcd 32 40 44 8.90E-2 9.30E-2 9.90E-2 9.08E-2 0.10 0.12 2.72E-3 0.0 0.0 0.0 +dft:ebf 32 40 44 2.50E-2 2.77E-2 2.90E-2 2.75E-2 2.84E-2 2.93E-2 6.65E-4 0.0 0.0 0.0 +dft:excf 32 40 44 4.80E-2 4.92E-2 5.10E-2 4.66E-2 4.91E-2 5.14E-2 1.17E-3 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.20E-3 1.20E-3 1.21E-3 1.34E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.05E-5 3.16E-5 3.39E-5 8.46E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 9.66E-4 9.69E-4 9.74E-4 1.22E-4 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 3.25E-3 3.25E-3 3.25E-3 8.13E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.44 0.46 0.47 0.47 0.47 0.47 0.12 0.0 0.0 0.0 +dft:dgemm 61 61 61 3.00E-3 3.00E-3 3.00E-3 2.46E-3 2.52E-3 2.55E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.75E-3 7.00E-3 7.64E-3 7.66E-3 7.66E-3 7.66E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.52 0.54 0.54 0.55 0.55 0.55 0.55 0.0 0.0 0.0 +dft:total 1 1 1 0.54 0.55 0.56 0.57 0.57 0.57 0.57 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.62D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + csogga11 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F T F F F 1.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -16205,12 +23130,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + SOGGA11 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -16222,7 +23147,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16237,7 +23162,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16246,18 +23171,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 SOGGA11 Correlation (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -16266,200 +23185,206 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 22.0 + Time prior to 1st pass: 22.0 - Time after variat. SCF: 234.7 - Time prior to 1st pass: 234.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2755.4118122648 -2.76D+03 1.09D-02 2.78D-01 235.7 - d= 0,ls=0.0,diis 2 -2755.4167033152 -4.89D-03 1.24D-03 1.02D-03 236.6 - d= 0,ls=0.0,diis 3 -2755.4167854476 -8.21D-05 1.68D-04 1.75D-05 237.6 - d= 0,ls=0.0,diis 4 -2755.4167874875 -2.04D-06 2.46D-05 4.80D-07 238.6 - d= 0,ls=0.0,diis 5 -2755.4167875387 -5.12D-08 4.75D-06 3.03D-09 239.6 + d= 0,ls=0.0,diis 1 -2755.4118111769 -2.76D+03 5.47D-03 6.95D-02 22.0 + 5.47D-03 6.95D-02 + d= 0,ls=0.0,diis 2 -2755.4167023917 -4.89D-03 6.19D-04 2.54D-04 22.1 + 6.19D-04 2.54D-04 + d= 0,ls=0.0,diis 3 -2755.4167854514 -8.31D-05 8.37D-05 4.37D-06 22.2 + 8.37D-05 4.37D-06 + d= 0,ls=0.0,diis 4 -2755.4167874868 -2.04D-06 1.23D-05 1.20D-07 22.3 + 1.23D-05 1.20D-07 + d= 0,ls=0.0,diis 5 -2755.4167875379 -5.11D-08 2.38D-06 7.55D-10 22.4 + 2.38D-06 7.55D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2755.416787538681 - One electron energy = -3828.797183396049 - Coulomb energy = 1171.030116253414 - Exchange-Corr. energy = -97.649720396046 + Total DFT energy = -2755.416787537908 + One electron energy = -3828.797182044038 + Coulomb energy = 1171.030114848303 + Exchange-Corr. energy = -97.649720342172 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999988390 - Total iterative time = 4.9s + Total iterative time = 0.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-8.450532D+00 - MO Center= -7.9D-15, -1.9D-15, -1.7D-14, r^2= 9.6D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-8.450532D+00 + MO Center= -2.1D-15, -5.4D-17, -1.4D-15, r^2= 9.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.004568 1 Kr pz 9 0.434431 1 Kr px - 8 -0.414110 1 Kr pz 6 -0.179084 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-8.450532D+00 - MO Center= -9.3D-15, -3.2D-15, 2.7D-15, r^2= 9.6D-02 + 10 -0.781965 1 Kr py 9 0.748538 1 Kr px + 7 0.322347 1 Kr py 6 -0.308568 1 Kr px + 11 0.169578 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-8.450532D+00 + MO Center= -1.3D-14, -1.5D-14, -1.3D-14, r^2= 9.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.975054 1 Kr px 11 -0.434336 1 Kr pz - 6 -0.401943 1 Kr px 10 0.247300 1 Kr py - 8 0.179045 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.880141D+00 - MO Center= 1.4D-15, 4.8D-16, 1.3D-15, r^2= 1.1D-01 + 10 0.703231 1 Kr py 9 0.601791 1 Kr px + 11 0.586386 1 Kr pz 7 -0.289891 1 Kr py + 6 -0.248074 1 Kr px 8 -0.241724 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.880141D+00 + MO Center= 1.6D-15, 2.7D-16, 4.4D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.670214 1 Kr dxz 19 0.340910 1 Kr dxy - 22 0.254416 1 Kr dyz - - Vector 11 Occ=2.000000D+00 E=-3.880141D+00 - MO Center= 1.4D-15, 9.2D-16, 8.6D-17, r^2= 1.1D-01 + 18 0.991577 1 Kr dxx 23 -0.545984 1 Kr dzz + 21 -0.445593 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.880141D+00 + MO Center= 4.8D-17, 1.5D-15, 1.2D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.629798 1 Kr dxy 22 0.401260 1 Kr dyz - 20 -0.393323 1 Kr dxz - - Vector 12 Occ=2.000000D+00 E=-3.880141D+00 - MO Center= -3.2D-16, 1.1D-15, 8.8D-16, r^2= 1.1D-01 + 21 0.851415 1 Kr dyy 23 -0.776564 1 Kr dzz + 22 0.544688 1 Kr dyz + + Vector 12 Occ=1.000000D+00 E=-3.880141D+00 + MO Center= -1.7D-16, 5.9D-17, 9.8D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.635373 1 Kr dyz 19 -0.438821 1 Kr dxy - 20 -0.167511 1 Kr dxz 21 0.153673 1 Kr dyy - - Vector 13 Occ=2.000000D+00 E=-3.880141D+00 - MO Center= 5.1D-16, 1.6D-15, 2.3D-16, r^2= 1.1D-01 + 22 -1.205368 1 Kr dyz 20 1.172899 1 Kr dxz + 23 -0.191143 1 Kr dzz 21 0.175956 1 Kr dyy + + Vector 13 Occ=1.000000D+00 E=-3.880141D+00 + MO Center= 1.4D-15, 1.1D-15, 1.6D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.981148 1 Kr dyy 18 -0.552269 1 Kr dxx - 23 -0.428879 1 Kr dzz 22 -0.248069 1 Kr dyz - - Vector 14 Occ=2.000000D+00 E=-3.880141D+00 - MO Center= 1.1D-15, 8.8D-17, 1.5D-15, r^2= 1.1D-01 + 20 1.261801 1 Kr dxz 22 1.089454 1 Kr dyz + 23 0.230969 1 Kr dzz 21 -0.190205 1 Kr dyy + + Vector 14 Occ=1.000000D+00 E=-3.880141D+00 + MO Center= 9.8D-16, 1.2D-15, -1.0D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.890022 1 Kr dzz 18 0.827391 1 Kr dxx - - Vector 15 Occ=2.000000D+00 E=-1.190155D+00 - MO Center= 5.2D-14, 5.2D-14, 5.2D-14, r^2= 8.5D-01 + 19 1.716443 1 Kr dxy 22 -0.158497 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-1.190155D+00 + MO Center= 5.2D-14, 5.3D-14, 5.1D-14, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.634817 1 Kr s 3 0.432006 1 Kr s 5 -0.372038 1 Kr s 2 0.161811 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-5.678956D-01 - MO Center= -9.6D-14, -8.4D-14, -1.4D-13, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-5.678956D-01 + MO Center= -6.8D-14, -2.2D-14, -1.5D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.670353 1 Kr pz 12 0.445169 1 Kr px - 13 0.390787 1 Kr py 11 0.305266 1 Kr pz - 9 0.202721 1 Kr px 17 0.191568 1 Kr pz - 10 0.177957 1 Kr py - - Vector 17 Occ=2.000000D+00 E=-5.678956D-01 - MO Center= -3.1D-14, -1.2D-14, 2.1D-14, r^2= 1.2D+00 + 14 0.808493 1 Kr pz 11 0.368172 1 Kr pz + 12 0.367651 1 Kr px 17 0.231045 1 Kr pz + 9 0.167421 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-5.678956D-01 + MO Center= -3.7D-14, 4.0D-15, 1.2D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.666091 1 Kr px 14 -0.561238 1 Kr pz - 9 0.303325 1 Kr px 11 -0.255577 1 Kr pz - 13 0.203958 1 Kr py 15 0.190350 1 Kr px - 17 -0.160386 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-5.678956D-01 - MO Center= 6.1D-15, -2.5D-14, 2.7D-15, r^2= 1.2D+00 + 12 0.809466 1 Kr px 9 0.368615 1 Kr px + 14 -0.347483 1 Kr pz 15 0.231323 1 Kr px + 11 -0.158237 1 Kr pz 13 -0.155835 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-5.678956D-01 + MO Center= -1.4D-14, -1.0D-13, 1.5D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.778428 1 Kr py 12 -0.398009 1 Kr px - 10 0.354481 1 Kr py 16 0.222453 1 Kr py - 14 -0.189480 1 Kr pz 9 -0.181245 1 Kr px - + 13 0.874382 1 Kr py 10 0.398177 1 Kr py + 16 0.249874 1 Kr py 14 -0.160804 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 4.371591D-01 - MO Center= -3.7D-13, 5.3D-12, 2.8D-12, r^2= 3.6D+00 + MO Center= 1.5D-14, 2.5D-13, -2.5D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.129946 1 Kr py 13 -0.972228 1 Kr py - 17 0.584218 1 Kr pz 14 -0.502673 1 Kr pz - 10 -0.313153 1 Kr py 11 -0.161910 1 Kr pz - + 16 0.908660 1 Kr py 17 -0.890818 1 Kr pz + 13 -0.781829 1 Kr py 14 0.766478 1 Kr pz + 10 -0.251826 1 Kr py 11 0.246882 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 4.371591D-01 - MO Center= 5.4D-13, -1.3D-12, 2.5D-12, r^2= 3.6D+00 + MO Center= 9.7D-14, 4.7D-12, 4.8D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.118528 1 Kr pz 14 -0.962404 1 Kr pz - 16 -0.562110 1 Kr py 13 0.483651 1 Kr py - 11 -0.309989 1 Kr pz 15 0.238551 1 Kr px - 12 -0.205254 1 Kr px 10 0.155783 1 Kr py - + 17 0.910621 1 Kr pz 16 0.891280 1 Kr py + 14 -0.783516 1 Kr pz 13 -0.766875 1 Kr py + 11 -0.252370 1 Kr pz 10 -0.247010 1 Kr py + Vector 21 Occ=0.000000D+00 E= 4.371591D-01 - MO Center= 4.5D-12, 6.3D-13, -6.4D-13, r^2= 3.6D+00 + MO Center= 4.5D-12, -2.3D-13, 1.2D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.249473 1 Kr px 12 -1.075071 1 Kr px - 9 -0.346279 1 Kr px 17 -0.177661 1 Kr pz - 16 0.176733 1 Kr py 14 0.152863 1 Kr pz - 13 -0.152065 1 Kr py - + 15 1.272341 1 Kr px 12 -1.094747 1 Kr px + 9 -0.352617 1 Kr px + Vector 22 Occ=0.000000D+00 E= 4.517067D-01 - MO Center= -4.6D-12, -4.6D-12, -4.6D-12, r^2= 2.8D+00 + MO Center= -4.6D-12, -4.7D-12, -4.6D-12, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.725101 1 Kr s 4 1.881843 1 Kr s 24 -0.799377 1 Kr dxx 27 -0.799377 1 Kr dyy 29 -0.799377 1 Kr dzz 3 -0.345876 1 Kr s 2 0.183447 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.452874D-01 - MO Center= 7.0D-15, 9.1D-15, 2.0D-15, r^2= 1.2D+00 + MO Center= 2.3D-15, 1.2D-15, 9.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.940175 1 Kr dyy 24 -0.774441 1 Kr dxx - 26 -0.293226 1 Kr dxz 21 -0.203026 1 Kr dyy - 18 0.167237 1 Kr dxx 29 -0.165735 1 Kr dzz - + 29 0.999042 1 Kr dzz 24 -0.561425 1 Kr dxx + 27 -0.437617 1 Kr dyy 26 -0.241310 1 Kr dxz + 23 -0.215738 1 Kr dzz 28 0.173446 1 Kr dyz + Vector 24 Occ=0.000000D+00 E= 6.452874D-01 - MO Center= 7.2D-15, 7.0D-15, 6.9D-15, r^2= 1.2D+00 + MO Center= 4.7D-15, 5.2D-15, -2.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.351215 1 Kr dxz 28 1.095355 1 Kr dyz - 20 -0.291788 1 Kr dxz 22 -0.236536 1 Kr dyz - 24 -0.164830 1 Kr dxx - + 27 -0.782170 1 Kr dyy 24 0.727279 1 Kr dxx + 25 -0.693854 1 Kr dxy 28 0.585928 1 Kr dyz + 21 0.168906 1 Kr dyy 18 -0.157052 1 Kr dxx + Vector 25 Occ=0.000000D+00 E= 6.452874D-01 - MO Center= 2.2D-15, 1.3D-16, 3.3D-15, r^2= 1.2D+00 + MO Center= 6.9D-15, -1.4D-15, 2.2D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.333627 1 Kr dyz 26 -0.978759 1 Kr dxz - 25 0.520496 1 Kr dxy 22 -0.287990 1 Kr dyz - 20 0.211358 1 Kr dxz 24 0.173459 1 Kr dxx - 29 -0.156269 1 Kr dzz - + 26 1.327494 1 Kr dxz 25 -1.009522 1 Kr dxy + 28 -0.432088 1 Kr dyz 20 -0.286666 1 Kr dxz + 19 0.218001 1 Kr dxy 24 -0.210776 1 Kr dxx + 29 0.168035 1 Kr dzz + Vector 26 Occ=0.000000D+00 E= 6.452874D-01 - MO Center= 6.1D-15, 8.5D-15, 5.6D-16, r^2= 1.2D+00 + MO Center= 3.7D-15, 7.7D-15, 5.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.661561 1 Kr dxy 26 0.414056 1 Kr dxz - 28 -0.363856 1 Kr dyz 19 -0.358806 1 Kr dxy - + 25 1.141234 1 Kr dxy 26 0.758524 1 Kr dxz + 28 -0.725181 1 Kr dyz 27 -0.458241 1 Kr dyy + 24 0.373546 1 Kr dxx 19 -0.246444 1 Kr dxy + 20 -0.163799 1 Kr dxz 22 0.156599 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 6.452874D-01 - MO Center= 3.7D-15, -7.5D-16, 9.4D-15, r^2= 1.2D+00 + MO Center= 6.7D-15, 1.1D-14, 9.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.984000 1 Kr dzz 24 -0.617954 1 Kr dxx - 27 -0.366046 1 Kr dyy 26 -0.275462 1 Kr dxz - 25 0.258294 1 Kr dxy 23 -0.212490 1 Kr dzz - + 28 1.425156 1 Kr dyz 26 0.846399 1 Kr dxz + 25 0.543057 1 Kr dxy 22 -0.307755 1 Kr dyz + 20 -0.182775 1 Kr dxz 27 0.154620 1 Kr dyy + Vector 28 Occ=0.000000D+00 E= 2.086098D+00 MO Center= 3.7D-15, 3.6D-15, 3.6D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -16468,22 +23393,322 @@ set dft:direct F 27 -1.938302 1 Kr dyy 29 -1.938302 1 Kr dzz 3 -0.918268 1 Kr s 4 -0.630968 1 Kr s 2 -0.172028 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-8.450532D+00 + MO Center= -9.6D-16, -1.1D-15, -1.5D-15, r^2= 9.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.881697 1 Kr pz 9 -0.602952 1 Kr px + 8 -0.363459 1 Kr pz 6 0.248553 1 Kr px + 10 -0.244120 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-8.450532D+00 + MO Center= -1.5D-15, -6.2D-16, -1.2D-15, r^2= 9.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.845659 1 Kr py 9 -0.661617 1 Kr px + 7 -0.348603 1 Kr py 6 0.272736 1 Kr px + 11 -0.218308 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.880141D+00 + MO Center= 1.6D-15, 4.4D-17, 8.5D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.913226 1 Kr dxx 23 -0.749340 1 Kr dzz + 20 0.256107 1 Kr dxz 22 0.217431 1 Kr dyz + 21 -0.163886 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.880141D+00 + MO Center= 2.9D-16, 1.4D-15, 7.2D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.917094 1 Kr dyy 23 -0.635910 1 Kr dzz + 22 -0.540671 1 Kr dyz 18 -0.281184 1 Kr dxx + + Vector 12 Occ=1.000000D+00 E=-3.880141D+00 + MO Center= 1.1D-15, 2.0D-15, 1.7D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.382229 1 Kr dyz 19 0.722298 1 Kr dxy + 20 0.480644 1 Kr dxz 21 0.294748 1 Kr dyy + 18 -0.258291 1 Kr dxx + + Vector 13 Occ=1.000000D+00 E=-3.880141D+00 + MO Center= 4.2D-16, 1.1D-15, -9.9D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.503665 1 Kr dxy 22 -0.749145 1 Kr dyz + 20 0.191729 1 Kr dxz 21 -0.186407 1 Kr dyy + + Vector 14 Occ=1.000000D+00 E=-3.880141D+00 + MO Center= 1.0D-15, -4.5D-16, 9.2D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.618854 1 Kr dxz 19 -0.402652 1 Kr dxy + 22 -0.402184 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-1.190155D+00 + MO Center= 5.2D-14, 5.3D-14, 5.2D-14, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.634817 1 Kr s 3 0.432006 1 Kr s + 5 -0.372038 1 Kr s 2 0.161811 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-5.678956D-01 + MO Center= 5.0D-15, -8.1D-16, -1.7D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.747328 1 Kr pz 12 -0.466796 1 Kr px + 11 0.340319 1 Kr pz 9 -0.212570 1 Kr px + 17 0.213566 1 Kr pz 13 -0.154482 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-5.678956D-01 + MO Center= -1.4D-13, -8.0D-14, -1.0D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.654453 1 Kr px 14 0.485173 1 Kr pz + 13 0.369543 1 Kr py 9 0.298025 1 Kr px + 11 0.220938 1 Kr pz 15 0.187025 1 Kr px + 10 0.168282 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-5.678956D-01 + MO Center= 1.5D-14, -4.0D-14, 1.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.799898 1 Kr py 12 -0.392500 1 Kr px + 10 0.364258 1 Kr py 16 0.228589 1 Kr py + 9 -0.178737 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 4.371591D-01 + MO Center= 4.7D-12, 2.3D-12, 5.6D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.929446 1 Kr pz 14 -0.799714 1 Kr pz + 15 0.785879 1 Kr px 12 -0.676186 1 Kr px + 16 0.377498 1 Kr py 13 -0.324807 1 Kr py + 11 -0.257587 1 Kr pz 9 -0.217799 1 Kr px + + Vector 20 Occ=0.000000D+00 E= 4.371591D-01 + MO Center= -7.3D-13, 2.3D-12, -3.3D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.204961 1 Kr py 13 -1.036773 1 Kr py + 15 -0.378717 1 Kr px 10 -0.333943 1 Kr py + 12 0.325855 1 Kr px 17 -0.169181 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 4.371591D-01 + MO Center= 6.5D-13, 1.2D-13, -6.0D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.928950 1 Kr px 17 -0.855271 1 Kr pz + 12 -0.799287 1 Kr px 14 0.735892 1 Kr pz + 9 -0.257449 1 Kr px 11 0.237030 1 Kr pz + 16 0.171884 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 4.517067D-01 + MO Center= -4.6D-12, -4.7D-12, -4.6D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.725101 1 Kr s 4 1.881843 1 Kr s + 24 -0.799377 1 Kr dxx 27 -0.799377 1 Kr dyy + 29 -0.799377 1 Kr dzz 3 -0.345876 1 Kr s + 2 0.183447 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.452874D-01 + MO Center= 1.1D-14, 3.3D-15, 3.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.015407 1 Kr dxx 27 -0.538784 1 Kr dyy + 29 -0.476623 1 Kr dzz 18 -0.219272 1 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 6.452874D-01 + MO Center= 1.5D-15, 6.4D-15, 8.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.886024 1 Kr dzz 27 0.836684 1 Kr dyy + 26 -0.269789 1 Kr dxz 28 0.247872 1 Kr dyz + 23 0.191332 1 Kr dzz 21 -0.180678 1 Kr dyy + + Vector 25 Occ=0.000000D+00 E= 6.452874D-01 + MO Center= 8.9D-15, 9.4D-15, 8.4D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.370658 1 Kr dxy 28 0.996738 1 Kr dyz + 26 0.473621 1 Kr dxz 19 -0.295987 1 Kr dxy + 22 -0.215240 1 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 6.452874D-01 + MO Center= -8.8D-16, 8.6D-15, 1.4D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.417033 1 Kr dyz 25 -1.039909 1 Kr dxy + 22 -0.306001 1 Kr dyz 19 0.224563 1 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.452874D-01 + MO Center= 3.3D-15, -1.6D-15, 4.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.674404 1 Kr dxz 25 -0.384331 1 Kr dxy + 20 -0.361579 1 Kr dxz 28 -0.227366 1 Kr dyz + 27 0.191118 1 Kr dyy + + Vector 28 Occ=0.000000D+00 E= 2.086098D+00 + MO Center= 3.7D-15, 3.6D-15, 3.5D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.879222 1 Kr s 24 -1.938302 1 Kr dxx + 27 -1.938302 1 Kr dyy 29 -1.938302 1 Kr dzz + 3 -0.918268 1 Kr s 4 -0.630968 1 Kr s + 2 -0.172028 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.5s wall: 5.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 8 9 7 10 + overlap 1.000 1.000 0.724 0.893 0.830 1.000 0.996 0.994 0.998 0.944 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 14 12 13 15 17 16 18 20 19 + overlap 0.773 0.811 0.700 0.910 1.000 0.840 0.767 0.841 0.751 0.738 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 24 23 27 26 25 28 29 + overlap 0.703 1.000 0.782 0.707 0.869 0.674 0.816 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.38E-4 2.38E-4 2.39E-4 4.77E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.22E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.39 0.40 0.40 0.40 0.40 0.40 8.01E-2 0.0 0.0 0.0 +dft:xcrho 45 50 55 7.50E-2 7.92E-2 8.20E-2 7.88E-2 8.21E-2 8.46E-2 1.54E-3 0.0 0.0 0.0 +dft:tabcd 45 50 55 0.11 0.11 0.12 0.11 0.11 0.12 2.15E-3 0.0 0.0 0.0 +dft:ebf 45 50 55 3.40E-2 3.77E-2 4.20E-2 3.46E-2 3.56E-2 3.69E-2 6.71E-4 0.0 0.0 0.0 +dft:excf 45 50 55 1.60E-2 1.80E-2 2.00E-2 1.60E-2 1.70E-2 1.76E-2 3.20E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.75E-3 3.00E-3 1.48E-3 1.48E-3 1.49E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.80E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.20E-3 1.21E-3 1.21E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 4.05E-3 4.05E-3 4.05E-3 8.10E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.39 0.40 0.40 0.40 0.40 0.40 8.02E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 3.06E-3 3.14E-3 3.17E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.25E-3 8.00E-3 7.71E-3 7.73E-3 7.73E-3 7.73E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.47 0.48 0.48 0.48 0.48 0.48 0.48 0.0 0.0 0.0 +dft:total 1 1 1 0.48 0.49 0.49 0.50 0.50 0.50 0.50 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.30D-04s + + + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + csogga11-x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F T F F F 1.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -16501,12 +23726,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + SOGGA11-X Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -16518,7 +23743,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16533,7 +23758,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16542,18 +23767,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X Correlation (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -16562,191 +23781,210 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 22.4 + Time prior to 1st pass: 22.4 - Time after variat. SCF: 240.2 - Time prior to 1st pass: 240.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2755.1523740311 -2.76D+03 6.25D-03 2.04D-01 241.2 - d= 0,ls=0.0,diis 2 -2755.1541921117 -1.82D-03 1.04D-03 7.83D-04 242.2 - d= 0,ls=0.0,diis 3 -2755.1542439349 -5.18D-05 1.66D-04 1.48D-05 243.2 - d= 0,ls=0.0,diis 4 -2755.1542456294 -1.69D-06 3.04D-05 5.24D-07 244.1 - d= 0,ls=0.0,diis 5 -2755.1542456772 -4.78D-08 1.85D-06 7.98D-10 245.1 + d= 0,ls=0.0,diis 1 -2755.1523736650 -2.76D+03 3.13D-03 5.10D-02 22.5 + 3.13D-03 5.10D-02 + d= 0,ls=0.0,diis 2 -2755.1541918093 -1.82D-03 5.20D-04 1.96D-04 22.6 + 5.20D-04 1.96D-04 + d= 0,ls=0.0,diis 3 -2755.1542439361 -5.21D-05 8.28D-05 3.70D-06 22.7 + 8.28D-05 3.70D-06 + d= 0,ls=0.0,diis 4 -2755.1542456289 -1.69D-06 1.52D-05 1.31D-07 22.8 + 1.52D-05 1.31D-07 + d= 0,ls=0.0,diis 5 -2755.1542456766 -4.77D-08 9.27D-07 1.99D-10 22.9 + 9.27D-07 1.99D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2755.154245677172 - One electron energy = -3829.106056317177 - Coulomb energy = 1171.334221619913 - Exchange-Corr. energy = -97.382410979908 + Total DFT energy = -2755.154245676583 + One electron energy = -3829.106055659302 + Coulomb energy = 1171.334220935918 + Exchange-Corr. energy = -97.382410953198 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999988648 - Total iterative time = 4.9s + Total iterative time = 0.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-8.424060D+00 - MO Center= -3.8D-16, -6.0D-16, 1.3D-15, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-8.424060D+00 + MO Center= 2.8D-14, 4.5D-14, 4.2D-15, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.895352 1 Kr pz 10 -0.549042 1 Kr py - 8 -0.369758 1 Kr pz 9 -0.305165 1 Kr px - 7 0.226741 1 Kr py - - Vector 9 Occ=2.000000D+00 E=-8.424060D+00 - MO Center= -7.5D-15, 8.9D-15, 2.9D-15, r^2= 9.7D-02 + 10 0.930134 1 Kr py 9 0.569177 1 Kr px + 7 -0.384122 1 Kr py 6 -0.235056 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-8.424060D+00 + MO Center= 2.2D-15, -4.1D-15, 3.4D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.802359 1 Kr py 9 -0.698546 1 Kr px - 7 -0.331354 1 Kr py 6 0.288482 1 Kr px - 11 0.253931 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.890386D+00 - MO Center= -1.3D-16, -3.9D-16, -3.0D-16, r^2= 1.1D-01 + 11 1.082880 1 Kr pz 8 -0.447202 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.890386D+00 + MO Center= -2.0D-16, -1.6D-18, -4.1D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.608982 1 Kr dyz 19 0.611371 1 Kr dxy - - Vector 11 Occ=2.000000D+00 E=-3.890386D+00 - MO Center= -2.0D-16, -2.3D-16, 7.9D-17, r^2= 1.1D-01 + 23 -0.875419 1 Kr dzz 18 0.797577 1 Kr dxx + 20 0.380969 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.890386D+00 + MO Center= -3.1D-17, -3.1D-16, -1.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.588674 1 Kr dxy 22 -0.587951 1 Kr dyz - 20 -0.265495 1 Kr dxz - - Vector 12 Occ=2.000000D+00 E=-3.890386D+00 - MO Center= -2.2D-16, -2.3D-17, -3.6D-16, r^2= 1.1D-01 + 20 0.854880 1 Kr dxz 21 0.798586 1 Kr dyy + 18 -0.548357 1 Kr dxx 19 0.460946 1 Kr dxy + 23 -0.250229 1 Kr dzz 22 -0.159815 1 Kr dyz + + Vector 12 Occ=1.000000D+00 E=-3.890386D+00 + MO Center= -4.0D-16, -9.1D-17, -4.0D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.700592 1 Kr dxz 19 0.215579 1 Kr dxy - 22 -0.176847 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.890386D+00 - MO Center= -2.2D-16, 4.0D-17, -2.9D-16, r^2= 1.1D-01 + 20 1.233137 1 Kr dxz 19 0.558076 1 Kr dxy + 21 -0.534230 1 Kr dyy 22 0.505363 1 Kr dyz + 23 0.349670 1 Kr dzz 18 0.184560 1 Kr dxx + + Vector 13 Occ=1.000000D+00 E=-3.890386D+00 + MO Center= -5.0D-16, -1.3D-17, -4.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.926491 1 Kr dzz 18 -0.766258 1 Kr dxx - 21 -0.160233 1 Kr dyy 19 0.153106 1 Kr dxy - - Vector 14 Occ=2.000000D+00 E=-3.890386D+00 - MO Center= -1.3D-16, -2.5D-16, -5.1D-17, r^2= 1.1D-01 + 19 1.540863 1 Kr dxy 20 -0.725984 1 Kr dxz + + Vector 14 Occ=1.000000D+00 E=-3.890386D+00 + MO Center= 4.8D-17, -2.9D-16, -2.5D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.981927 1 Kr dyy 18 -0.627564 1 Kr dxx - 23 -0.354364 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-1.193333D+00 - MO Center= -6.5D-14, -6.4D-14, -6.5D-14, r^2= 8.4D-01 + 22 1.632251 1 Kr dyz 19 -0.264029 1 Kr dxy + 21 0.247204 1 Kr dyy 20 -0.217477 1 Kr dxz + 23 -0.163455 1 Kr dzz + + Vector 15 Occ=1.000000D+00 E=-1.193333D+00 + MO Center= -6.3D-14, -6.3D-14, -6.5D-14, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647263 1 Kr s 3 0.465964 1 Kr s 5 -0.426013 1 Kr s 2 0.164719 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-5.611806D-01 - MO Center= -2.4D-14, 1.6D-14, 1.1D-13, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-5.611806D-01 + MO Center= -2.4D-14, 3.8D-14, 3.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.866864 1 Kr pz 11 0.397478 1 Kr pz - 17 0.244342 1 Kr pz 12 -0.188549 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-5.611806D-01 - MO Center= 1.4D-13, 1.8D-15, 3.0D-14, r^2= 1.2D+00 + 13 0.751911 1 Kr py 12 -0.482917 1 Kr px + 10 0.344769 1 Kr py 9 -0.221429 1 Kr px + 16 0.211940 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-5.611806D-01 + MO Center= -8.0D-15, -7.8D-15, 2.0D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.876892 1 Kr px 9 0.402076 1 Kr px - 15 0.247169 1 Kr px 14 0.188117 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-5.611806D-01 - MO Center= 2.6D-15, 1.0D-13, -1.5D-14, r^2= 1.2D+00 + 14 0.785080 1 Kr pz 11 0.359978 1 Kr pz + 12 -0.323643 1 Kr px 13 -0.289005 1 Kr py + 17 0.221290 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-5.611806D-01 + MO Center= 1.5D-13, 8.8D-14, 9.4D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.886969 1 Kr py 10 0.406696 1 Kr py - 16 0.250009 1 Kr py - + 12 0.683129 1 Kr px 14 0.426883 1 Kr pz + 13 0.394620 1 Kr py 9 0.313231 1 Kr px + 11 0.195736 1 Kr pz 15 0.192553 1 Kr px + 10 0.180942 1 Kr py + Vector 19 Occ=0.000000D+00 E= 4.383634D-01 - MO Center= -7.7D-14, -4.5D-14, -1.5D-12, r^2= 3.6D+00 + MO Center= -2.9D-13, -3.0D-13, -1.7D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.272149 1 Kr pz 14 -1.092164 1 Kr pz - 11 -0.353903 1 Kr pz - + 17 1.235590 1 Kr pz 14 -1.060777 1 Kr pz + 11 -0.343732 1 Kr pz 16 0.223448 1 Kr py + 15 0.220961 1 Kr px 13 -0.191835 1 Kr py + 12 -0.189699 1 Kr px + Vector 20 Occ=0.000000D+00 E= 4.383634D-01 - MO Center= -1.3D-12, -2.9D-14, 8.1D-14, r^2= 3.6D+00 + MO Center= -1.1D-12, -2.1D-13, 2.4D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.272383 1 Kr px 12 -1.092365 1 Kr px - 9 -0.353968 1 Kr px - + 15 1.224416 1 Kr px 12 -1.051184 1 Kr px + 9 -0.340624 1 Kr px 17 -0.262304 1 Kr pz + 16 0.239662 1 Kr py 14 0.225193 1 Kr pz + 13 -0.205755 1 Kr py + Vector 21 Occ=0.000000D+00 E= 4.383634D-01 - MO Center= 4.4D-14, -1.2D-12, 4.9D-14, r^2= 3.6D+00 + MO Center= 1.7D-13, -7.3D-13, 1.1D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.273662 1 Kr py 13 -1.093463 1 Kr py - 10 -0.354324 1 Kr py - + 16 1.232099 1 Kr py 13 -1.057780 1 Kr py + 10 -0.342761 1 Kr py 15 -0.278240 1 Kr px + 12 0.238874 1 Kr px 17 -0.173059 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 4.484548D-01 - MO Center= 1.3D-12, 1.3D-12, 1.3D-12, r^2= 2.8D+00 + MO Center= 1.2D-12, 1.2D-12, 1.3D-12, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.595796 1 Kr s 4 1.901810 1 Kr s 24 -0.734164 1 Kr dxx 27 -0.734164 1 Kr dyy 29 -0.734164 1 Kr dzz 3 -0.325645 1 Kr s 2 0.190540 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.672806D-01 - MO Center= -6.5D-15, -3.1D-15, -3.3D-15, r^2= 1.2D+00 + MO Center= -7.3D-15, -1.8D-15, -9.5D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.225511 1 Kr dxz 24 -0.701488 1 Kr dxx - 29 0.364163 1 Kr dzz 28 0.348528 1 Kr dyz - 27 0.337325 1 Kr dyy 20 -0.266645 1 Kr dxz - 18 0.152629 1 Kr dxx - + 29 0.939803 1 Kr dzz 24 -0.781506 1 Kr dxx + 28 0.256337 1 Kr dyz 23 -0.204481 1 Kr dzz + 18 0.170039 1 Kr dxx 27 -0.158297 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 6.672806D-01 - MO Center= 5.6D-16, -6.0D-15, -6.1D-15, r^2= 1.2D+00 + MO Center= -4.9D-15, -1.2D-14, -3.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.928343 1 Kr dzz 27 -0.809696 1 Kr dyy - 26 -0.217473 1 Kr dxz 23 -0.201987 1 Kr dzz - 21 0.176172 1 Kr dyy - + 25 0.870108 1 Kr dxy 27 0.731921 1 Kr dyy + 28 0.610456 1 Kr dyz 26 0.590850 1 Kr dxz + 24 -0.453777 1 Kr dxx 29 -0.278144 1 Kr dzz + 19 -0.189317 1 Kr dxy 21 -0.159250 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 6.672806D-01 - MO Center= -9.8D-15, -1.3D-15, -3.8D-15, r^2= 1.2D+00 + MO Center= -7.8D-15, -7.1D-15, -5.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.087046 1 Kr dxz 24 0.725150 1 Kr dxx - 27 -0.516090 1 Kr dyy 28 0.428558 1 Kr dyz - 25 -0.282305 1 Kr dxy 20 -0.236518 1 Kr dxz - 29 -0.209060 1 Kr dzz 18 -0.157777 1 Kr dxx - + 28 0.854418 1 Kr dyz 25 0.788456 1 Kr dxy + 27 -0.679955 1 Kr dyy 26 0.559107 1 Kr dxz + 24 0.467954 1 Kr dxx 29 0.212001 1 Kr dzz + 22 -0.185903 1 Kr dyz 19 -0.171551 1 Kr dxy + Vector 26 Occ=0.000000D+00 E= 6.672806D-01 - MO Center= 7.1D-16, -4.7D-15, -7.5D-15, r^2= 1.2D+00 + MO Center= 1.7D-15, -4.8D-15, -1.7D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.673771 1 Kr dyz 26 -0.531458 1 Kr dxz - 22 -0.364176 1 Kr dyz 25 0.165720 1 Kr dxy - + 28 1.387921 1 Kr dyz 25 -0.945183 1 Kr dxy + 26 -0.438559 1 Kr dxz 22 -0.301982 1 Kr dyz + 19 0.205651 1 Kr dxy 29 -0.182592 1 Kr dzz + Vector 27 Occ=0.000000D+00 E= 6.672806D-01 - MO Center= -8.8D-15, -6.4D-15, -9.9D-16, r^2= 1.2D+00 + MO Center= -6.9D-15, 1.4D-15, -2.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.729964 1 Kr dxy 19 -0.376403 1 Kr dxy - 26 0.321766 1 Kr dxz - + 26 1.504066 1 Kr dxz 25 -0.912269 1 Kr dxy + 20 -0.327252 1 Kr dxz 19 0.198490 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 2.085820D+00 MO Center= -1.3D-14, -1.3D-14, -1.3D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -16755,22 +23993,321 @@ set dft:direct F 27 -1.963016 1 Kr dyy 29 -1.963016 1 Kr dzz 3 -0.933510 1 Kr s 4 -0.555626 1 Kr s 2 -0.163292 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-8.424060D+00 + MO Center= 4.9D-14, 9.4D-15, 2.1D-14, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.992745 1 Kr px 11 0.417738 1 Kr pz + 6 -0.409978 1 Kr px 10 0.190212 1 Kr py + 8 -0.172515 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-8.424060D+00 + MO Center= -7.0D-16, -1.4D-15, 2.6D-15, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.909498 1 Kr pz 10 -0.539450 1 Kr py + 8 -0.375599 1 Kr pz 9 -0.279348 1 Kr px + 7 0.222779 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.890386D+00 + MO Center= -2.0D-16, -3.0D-16, -3.3D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.025910 1 Kr dyz 20 0.715993 1 Kr dxz + 21 -0.615422 1 Kr dyy 23 0.561348 1 Kr dzz + + Vector 11 Occ=1.000000D+00 E=-3.890386D+00 + MO Center= -2.3D-16, -3.3D-16, -5.8D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.811165 1 Kr dyz 21 0.748715 1 Kr dyy + 18 -0.696852 1 Kr dxx 19 -0.390058 1 Kr dxy + 20 0.251130 1 Kr dxz + + Vector 12 Occ=1.000000D+00 E=-3.890386D+00 + MO Center= -2.4D-16, 1.0D-16, -6.0D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.336715 1 Kr dxz 19 -0.742043 1 Kr dxy + 22 -0.647472 1 Kr dyz 23 -0.261292 1 Kr dzz + 18 0.179269 1 Kr dxx + + Vector 13 Occ=1.000000D+00 E=-3.890386D+00 + MO Center= -3.4D-17, 6.8D-17, -1.5D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.914563 1 Kr dyz 23 -0.754499 1 Kr dzz + 18 0.685209 1 Kr dxx 19 -0.168426 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.890386D+00 + MO Center= -3.6D-16, -2.8D-16, -1.0D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.492499 1 Kr dxy 20 0.767746 1 Kr dxz + 21 0.198656 1 Kr dyy 23 -0.186999 1 Kr dzz + + Vector 15 Occ=1.000000D+00 E=-1.193333D+00 + MO Center= -6.4D-14, -6.4D-14, -6.4D-14, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.647263 1 Kr s 3 0.465964 1 Kr s + 5 -0.426013 1 Kr s 2 0.164719 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-5.611806D-01 + MO Center= 3.9D-15, 8.5D-15, -1.3D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.668405 1 Kr pz 13 -0.532978 1 Kr py + 11 0.306480 1 Kr pz 12 -0.271639 1 Kr px + 10 -0.244383 1 Kr py 17 0.188403 1 Kr pz + 16 -0.150230 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-5.611806D-01 + MO Center= 1.2D-13, 1.1D-13, 1.3D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.575837 1 Kr pz 12 0.508679 1 Kr px + 13 0.462900 1 Kr py 11 0.264035 1 Kr pz + 9 0.233241 1 Kr px 10 0.212251 1 Kr py + 17 0.162310 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-5.611806D-01 + MO Center= -3.4D-15, 2.4D-15, 1.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.687078 1 Kr px 13 -0.553423 1 Kr py + 9 0.315042 1 Kr px 10 -0.253758 1 Kr py + 15 0.193666 1 Kr px 14 -0.162065 1 Kr pz + 16 -0.155993 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 4.383634D-01 + MO Center= 6.5D-15, 4.6D-14, -3.0D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.917079 1 Kr py 17 -0.885021 1 Kr pz + 13 -0.787330 1 Kr py 14 0.759807 1 Kr pz + 10 -0.255125 1 Kr py 11 0.246206 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 4.383634D-01 + MO Center= -1.4D-13, -1.3D-12, -1.4D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.912892 1 Kr pz 16 0.884582 1 Kr py + 14 -0.783735 1 Kr pz 13 -0.759430 1 Kr py + 11 -0.253960 1 Kr pz 10 -0.246084 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 4.383634D-01 + MO Center= -1.1D-12, 4.5D-14, 8.8D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.270716 1 Kr px 12 -1.090933 1 Kr px + 9 -0.353504 1 Kr px + + Vector 22 Occ=0.000000D+00 E= 4.484548D-01 + MO Center= 1.2D-12, 1.2D-12, 1.3D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.595796 1 Kr s 4 1.901810 1 Kr s + 24 -0.734164 1 Kr dxx 27 -0.734164 1 Kr dyy + 29 -0.734164 1 Kr dzz 3 -0.325645 1 Kr s + 2 0.190540 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.672806D-01 + MO Center= -8.1D-15, -2.2D-15, -5.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.973333 1 Kr dxx 29 -0.687481 1 Kr dzz + 28 -0.327756 1 Kr dyz 27 -0.285852 1 Kr dyy + 18 -0.211776 1 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 6.672806D-01 + MO Center= 1.2D-15, -7.3D-15, -6.7D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.160985 1 Kr dyz 27 0.658305 1 Kr dyy + 29 -0.610219 1 Kr dzz 26 0.328322 1 Kr dxz + 22 -0.252605 1 Kr dyz 25 -0.212248 1 Kr dxy + + Vector 25 Occ=0.000000D+00 E= 6.672806D-01 + MO Center= -4.9D-15, -5.0D-16, -7.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.664488 1 Kr dxz 28 -0.422702 1 Kr dyz + 25 0.405232 1 Kr dxy 20 -0.362157 1 Kr dxz + + Vector 26 Occ=0.000000D+00 E= 6.672806D-01 + MO Center= -7.6D-15, -5.5D-15, -1.3D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.644702 1 Kr dxy 28 0.534001 1 Kr dyz + 19 -0.357852 1 Kr dxy 26 -0.256348 1 Kr dxz + + Vector 27 Occ=0.000000D+00 E= 6.672806D-01 + MO Center= -3.3D-15, -6.8D-15, -3.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.094385 1 Kr dyz 27 -0.712138 1 Kr dyy + 25 -0.443570 1 Kr dxy 29 0.440299 1 Kr dzz + 26 0.415440 1 Kr dxz 24 0.271839 1 Kr dxx + 22 -0.238114 1 Kr dyz 21 0.154946 1 Kr dyy + + Vector 28 Occ=0.000000D+00 E= 2.085820D+00 + MO Center= -1.3D-14, -1.3D-14, -1.3D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.990622 1 Kr s 24 -1.963016 1 Kr dxx + 27 -1.963016 1 Kr dyy 29 -1.963016 1 Kr dzz + 3 -0.933510 1 Kr s 4 -0.555626 1 Kr s + 2 -0.163292 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.5s wall: 5.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 13 + overlap 1.000 1.000 0.785 0.788 0.996 1.000 0.766 0.650 0.870 0.778 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 10 12 11 15 18 16 17 20 21 + overlap 0.637 0.811 0.709 0.632 1.000 0.945 0.953 0.964 0.829 0.966 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 19 22 23 24 27 24 25 28 29 + overlap 0.795 1.000 0.898 0.662 0.715 0.658 0.705 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 7.50E-4 1.00E-3 2.56E-4 2.57E-4 2.58E-4 5.16E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.22E-2 6.40E-2 6.43E-2 6.43E-2 6.43E-2 6.43E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.39 0.40 0.40 0.40 0.40 0.40 8.03E-2 0.0 0.0 0.0 +dft:xcrho 35 50 70 7.80E-2 8.12E-2 8.30E-2 7.81E-2 8.15E-2 8.57E-2 1.22E-3 0.0 0.0 0.0 +dft:tabcd 35 50 70 0.11 0.11 0.12 0.11 0.11 0.12 1.66E-3 0.0 0.0 0.0 +dft:ebf 35 50 70 3.20E-2 3.40E-2 3.70E-2 3.39E-2 3.53E-2 3.76E-2 5.37E-4 0.0 0.0 0.0 +dft:excf 35 50 70 1.50E-2 1.82E-2 2.00E-2 1.60E-2 1.70E-2 1.84E-2 2.63E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 1.47E-3 1.48E-3 1.48E-3 1.34E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.87E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 1.22E-3 1.22E-3 1.22E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 4.01E-3 4.01E-3 4.01E-3 8.03E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.39 0.40 0.40 0.40 0.40 0.40 8.04E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.75E-3 2.00E-3 3.05E-3 3.13E-3 3.16E-3 4.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.00E-3 8.00E-3 7.87E-3 7.88E-3 7.89E-3 7.89E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.47 0.48 0.48 0.48 0.48 0.48 0.48 0.0 0.0 0.0 +dft:total 1 1 1 0.48 0.49 0.50 0.50 0.50 0.50 0.50 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.30D-04s + + + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -16788,12 +24325,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + TPSS03 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -16805,7 +24342,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16820,7 +24357,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16829,18 +24366,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 TPSS Correlation (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -16849,204 +24380,522 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 22.9 + Time prior to 1st pass: 22.9 - Time after variat. SCF: 245.8 - Time prior to 1st pass: 245.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.2060743427 -2.75D+03 4.44D-03 6.00D-03 246.8 - d= 0,ls=0.0,diis 2 -2753.2069285253 -8.54D-04 6.08D-04 3.83D-04 247.8 - d= 0,ls=0.0,diis 3 -2753.2069542041 -2.57D-05 1.09D-04 4.29D-06 248.8 - d= 0,ls=0.0,diis 4 -2753.2069547650 -5.61D-07 8.46D-06 3.16D-08 249.8 + d= 0,ls=0.0,diis 1 -2753.2060743421 -2.75D+03 2.22D-03 1.50D-03 23.1 + 2.22D-03 1.50D-03 + d= 0,ls=0.0,diis 2 -2753.2069285249 -8.54D-04 3.04D-04 9.57D-05 23.2 + 3.04D-04 9.57D-05 + d= 0,ls=0.0,diis 3 -2753.2069542036 -2.57D-05 5.46D-05 1.07D-06 23.3 + 5.46D-05 1.07D-06 + d= 0,ls=0.0,diis 4 -2753.2069547645 -5.61D-07 4.23D-06 7.90D-09 23.4 + 4.23D-06 7.90D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.206954765009 - One electron energy = -3828.736035445178 - Coulomb energy = 1170.943287894346 - Exchange-Corr. energy = -95.414207214177 + Total DFT energy = -2753.206954764525 + One electron energy = -3828.736035552253 + Coulomb energy = 1170.943288006769 + Exchange-Corr. energy = -95.414207219041 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999988116 - Total iterative time = 4.1s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-8.422665D+00 - MO Center= 1.2D-14, 6.5D-13, 1.7D-14, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-8.422665D+00 + MO Center= 1.4D-14, 5.2D-15, -2.0D-15, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.900002 1 Kr px 11 -0.621138 1 Kr pz - 6 -0.371773 1 Kr px 8 0.256580 1 Kr pz - - Vector 9 Occ=2.000000D+00 E=-8.422665D+00 - MO Center= 1.5D-14, -5.2D-13, 1.5D-14, r^2= 9.7D-02 + 11 0.939295 1 Kr pz 10 0.553635 1 Kr py + 8 -0.388004 1 Kr pz 7 -0.228696 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-8.422665D+00 + MO Center= 2.3D-15, 1.4D-14, 1.7D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.093534 1 Kr py 7 -0.451717 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.895495D+00 - MO Center= -1.5D-14, 5.9D-20, -1.5D-14, r^2= 1.1D-01 + 9 1.077167 1 Kr px 6 -0.444957 1 Kr px + 11 -0.157327 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.895495D+00 + MO Center= -9.6D-15, -8.5D-15, -2.3D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.723599 1 Kr dxz - - Vector 11 Occ=2.000000D+00 E=-3.895495D+00 - MO Center= -1.5D-14, -1.2D-19, -1.5D-14, r^2= 1.1D-01 + 23 0.895383 1 Kr dzz 20 0.667724 1 Kr dxz + 21 -0.606566 1 Kr dyy 18 -0.288817 1 Kr dxx + + Vector 11 Occ=1.000000D+00 E=-3.895495D+00 + MO Center= -2.1D-14, -2.3D-15, -1.5D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.861798 1 Kr dxx 23 -0.861801 1 Kr dzz - - Vector 12 Occ=2.000000D+00 E=-3.895495D+00 - MO Center= -3.9D-15, -8.7D-13, -1.8D-14, r^2= 1.1D-01 + 20 1.372274 1 Kr dxz 18 0.558917 1 Kr dxx + 23 -0.417796 1 Kr dzz 22 0.253314 1 Kr dyz + + Vector 12 Occ=1.000000D+00 E=-3.895495D+00 + MO Center= -8.4D-15, -1.2D-14, 3.1D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.685197 1 Kr dyz 19 0.361877 1 Kr dxy - - Vector 13 Occ=2.000000D+00 E=-3.895495D+00 - MO Center= -1.2D-14, -8.7D-13, 2.5D-15, r^2= 1.1D-01 + 20 -0.780357 1 Kr dxz 21 -0.767224 1 Kr dyy + 18 0.760616 1 Kr dxx + + Vector 13 Occ=1.000000D+00 E=-3.895495D+00 + MO Center= 2.9D-15, -1.7D-14, -1.4D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.685197 1 Kr dxy 22 -0.361877 1 Kr dyz - - Vector 14 Occ=2.000000D+00 E=-3.895495D+00 - MO Center= -5.1D-15, -1.1D-12, -5.2D-15, r^2= 1.1D-01 + 22 1.668134 1 Kr dyz 19 -0.349283 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.895495D+00 + MO Center= -1.6D-14, -1.2D-14, -2.9D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.995129 1 Kr dyy 18 -0.497566 1 Kr dxx - 23 -0.497563 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-1.195646D+00 - MO Center= -1.2D-13, -7.1D-11, -1.2D-13, r^2= 8.4D-01 + 19 1.673689 1 Kr dxy 22 0.339756 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-1.195646D+00 + MO Center= -1.2D-13, -1.2D-13, -1.2D-13, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645805 1 Kr s 3 0.470289 1 Kr s 5 -0.434944 1 Kr s 2 0.164875 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-5.640407D-01 - MO Center= 3.7D-14, 1.3D-10, 3.8D-14, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-5.640407D-01 + MO Center= -3.1D-14, 1.7D-14, 1.8D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.891982 1 Kr py 10 0.409971 1 Kr py - 16 0.258677 1 Kr py - - Vector 17 Occ=2.000000D+00 E=-5.640407D-01 - MO Center= 6.3D-13, -4.1D-12, 2.6D-13, r^2= 1.2D+00 + 14 0.794573 1 Kr pz 12 -0.388345 1 Kr px + 11 0.365199 1 Kr pz 17 0.230428 1 Kr pz + 9 -0.178490 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-5.640407D-01 + MO Center= 3.5D-15, 5.4D-13, 9.4D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.836900 1 Kr px 9 0.384654 1 Kr px - 14 0.308596 1 Kr pz 15 0.242702 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-5.640407D-01 - MO Center= -6.4D-14, -4.1D-12, 3.1D-13, r^2= 1.2D+00 + 13 0.884316 1 Kr py 10 0.406447 1 Kr py + 16 0.256453 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-5.640407D-01 + MO Center= 6.4D-13, 4.6D-14, 3.3D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.836900 1 Kr pz 11 0.384654 1 Kr pz - 12 -0.308596 1 Kr px 17 0.242702 1 Kr pz - + 12 0.800625 1 Kr px 14 0.393052 1 Kr pz + 9 0.367981 1 Kr px 15 0.232183 1 Kr px + 11 0.180653 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 4.251637D-01 - MO Center= 5.2D-12, 4.2D-12, -1.8D-11, r^2= 3.6D+00 + MO Center= -4.1D-12, -3.5D-11, -1.6D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.221929 1 Kr pz 14 -1.053948 1 Kr pz - 15 -0.359638 1 Kr px 11 -0.342264 1 Kr pz - 12 0.310198 1 Kr px - + 16 1.153220 1 Kr py 13 -0.994685 1 Kr py + 17 0.524435 1 Kr pz 14 -0.452340 1 Kr pz + 10 -0.323018 1 Kr py + Vector 20 Occ=0.000000D+00 E= 4.251637D-01 - MO Center= -3.3D-11, 4.2D-12, -9.7D-12, r^2= 3.6D+00 + MO Center= 1.0D-12, 4.9D-12, -1.1D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.221929 1 Kr px 12 -1.053948 1 Kr px - 17 0.359638 1 Kr pz 9 -0.342264 1 Kr px - 14 -0.310198 1 Kr pz - + 17 1.159986 1 Kr pz 14 -1.000520 1 Kr pz + 16 -0.515280 1 Kr py 13 0.444444 1 Kr py + 11 -0.324913 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 4.251637D-01 - MO Center= -3.4D-14, -4.3D-09, 2.0D-14, r^2= 3.6D+00 + MO Center= -2.5D-11, 3.2D-12, -8.3D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.273754 1 Kr py 13 -1.098649 1 Kr py - 10 -0.356780 1 Kr py - + 15 1.262371 1 Kr px 12 -1.088830 1 Kr px + 9 -0.353591 1 Kr px 16 -0.164378 1 Kr py + Vector 22 Occ=0.000000D+00 E= 4.310997D-01 - MO Center= 2.8D-11, 4.2D-09, 2.7D-11, r^2= 2.8D+00 + MO Center= 2.7D-11, 2.7D-11, 2.8D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.632695 1 Kr s 4 1.895445 1 Kr s 24 -0.752834 1 Kr dxx 27 -0.752834 1 Kr dyy 29 -0.752834 1 Kr dzz 3 -0.326087 1 Kr s 2 0.188355 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.667362D-01 - MO Center= -4.8D-14, 2.0D-19, -5.2D-14, r^2= 1.2D+00 + MO Center= -1.8D-14, -5.7D-14, 5.5D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.762183 1 Kr dxz 20 -0.383528 1 Kr dxz - + 27 0.970775 1 Kr dyy 24 -0.646988 1 Kr dxx + 26 0.387573 1 Kr dxz 29 -0.323787 1 Kr dzz + 21 -0.211283 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 6.667362D-01 - MO Center= -5.0D-14, 1.2D-18, -4.8D-14, r^2= 1.2D+00 + MO Center= -3.7D-14, -3.7D-15, -5.8D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.881067 1 Kr dxx 29 -0.881115 1 Kr dzz - 18 -0.191759 1 Kr dxx 23 0.191769 1 Kr dzz - + 29 0.881043 1 Kr dzz 24 -0.775184 1 Kr dxx + 26 -0.530255 1 Kr dxz 28 0.238617 1 Kr dyz + 23 -0.191753 1 Kr dzz 18 0.168714 1 Kr dxx + Vector 25 Occ=0.000000D+00 E= 6.667362D-01 - MO Center= -5.6D-14, 1.2D-13, -1.2D-14, r^2= 1.2D+00 + MO Center= -1.0D-15, -5.3D-15, -5.3D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.724771 1 Kr dxy 19 -0.375385 1 Kr dxy - 28 0.376800 1 Kr dyz - + 28 1.211263 1 Kr dyz 26 -1.093596 1 Kr dxz + 29 -0.363212 1 Kr dzz 22 -0.263623 1 Kr dyz + 27 0.255981 1 Kr dyy 20 0.238014 1 Kr dxz + 25 -0.189222 1 Kr dxy + Vector 26 Occ=0.000000D+00 E= 6.667362D-01 - MO Center= 8.2D-15, 1.2D-13, -3.7D-14, r^2= 1.2D+00 + MO Center= -5.9D-14, -5.8D-14, -6.9D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.724771 1 Kr dyz 22 -0.375385 1 Kr dyz - 25 -0.376800 1 Kr dxy - + 28 1.224346 1 Kr dyz 26 1.100589 1 Kr dxz + 25 0.573871 1 Kr dxy 22 -0.266471 1 Kr dyz + 20 -0.239536 1 Kr dxz + Vector 27 Occ=0.000000D+00 E= 6.667362D-01 - MO Center= -1.7D-14, 2.2D-12, -1.7D-14, r^2= 1.2D+00 + MO Center= -4.8D-14, -3.9D-14, 1.5D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.019283 1 Kr dyy 24 -0.509683 1 Kr dxx - 29 -0.509600 1 Kr dzz 21 -0.221840 1 Kr dyy - + 25 1.651821 1 Kr dxy 26 -0.527428 1 Kr dxz + 19 -0.359508 1 Kr dxy 28 -0.282730 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 2.068254D+00 - MO Center= 1.4D-15, -1.4D-11, 1.4D-15, r^2= 1.7D+00 + MO Center= 1.0D-15, 1.3D-15, 1.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.957567 1 Kr s 24 -1.956561 1 Kr dxx 27 -1.956561 1 Kr dyy 29 -1.956561 1 Kr dzz 3 -0.928348 1 Kr s 4 -0.572440 1 Kr s 2 -0.165476 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-8.422665D+00 + MO Center= 1.4D-14, 1.8D-14, 1.1D-14, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.832471 1 Kr pz 10 -0.653262 1 Kr py + 8 -0.343877 1 Kr pz 9 0.275785 1 Kr px + 7 0.269850 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-8.422665D+00 + MO Center= 1.6D-14, 1.4D-14, 1.4D-14, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.831869 1 Kr px 11 -0.587803 1 Kr pz + 10 -0.397868 1 Kr py 6 -0.343629 1 Kr px + 8 0.242810 1 Kr pz 7 0.164351 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.895495D+00 + MO Center= -1.2D-14, -1.5D-14, 1.9D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.901910 1 Kr dyy 18 -0.780484 1 Kr dxx + 22 -0.299249 1 Kr dyz + + Vector 11 Occ=1.000000D+00 E=-3.895495D+00 + MO Center= -6.0D-15, -2.2D-15, -2.0D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.984655 1 Kr dzz 18 -0.599815 1 Kr dxx + 21 -0.384840 1 Kr dyy + + Vector 12 Occ=1.000000D+00 E=-3.895495D+00 + MO Center= -1.3D-14, -1.3D-14, -1.6D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.275282 1 Kr dxz 19 1.127609 1 Kr dxy + 22 -0.246554 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.895495D+00 + MO Center= -6.7D-15, -1.4D-14, -1.9D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.559424 1 Kr dyz 19 0.641282 1 Kr dxy + 20 -0.245404 1 Kr dxz + + Vector 14 Occ=1.000000D+00 E=-3.895495D+00 + MO Center= -1.3D-14, -7.0D-15, 1.6D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.127326 1 Kr dxy 20 -1.131406 1 Kr dxz + 22 -0.622523 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-1.195646D+00 + MO Center= -1.2D-13, -1.2D-13, -1.2D-13, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.645805 1 Kr s 3 0.470289 1 Kr s + 5 -0.434944 1 Kr s 2 0.164875 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-5.640407D-01 + MO Center= 4.0D-13, 5.8D-13, 5.7D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.578282 1 Kr py 14 0.561625 1 Kr pz + 12 0.381838 1 Kr px 10 0.265788 1 Kr py + 11 0.258132 1 Kr pz 9 0.175499 1 Kr px + 16 0.167703 1 Kr py 17 0.162872 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-5.640407D-01 + MO Center= 5.6D-14, 6.5D-14, -6.3D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.692183 1 Kr pz 13 -0.444685 1 Kr py + 12 -0.344631 1 Kr px 11 0.318139 1 Kr pz + 10 -0.204385 1 Kr py 17 0.200734 1 Kr pz + 9 -0.158399 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-5.640407D-01 + MO Center= 1.5D-13, -4.2D-14, 4.3D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.728740 1 Kr px 13 -0.513301 1 Kr py + 9 0.334941 1 Kr px 10 -0.235922 1 Kr py + 15 0.211336 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 4.251637D-01 + MO Center= -1.5D-13, -1.8D-12, 1.7D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.909907 1 Kr py 17 -0.887646 1 Kr pz + 13 -0.784820 1 Kr py 14 0.765619 1 Kr pz + 10 -0.254866 1 Kr py 11 0.248631 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 4.251637D-01 + MO Center= -1.4D-12, -2.8D-11, -2.9D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.913207 1 Kr pz 16 0.886824 1 Kr py + 14 -0.787666 1 Kr pz 13 -0.764910 1 Kr py + 11 -0.255790 1 Kr pz 10 -0.248400 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 4.251637D-01 + MO Center= -2.6D-11, 1.8D-12, -4.8D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.270353 1 Kr px 12 -1.095715 1 Kr px + 9 -0.355827 1 Kr px + + Vector 22 Occ=0.000000D+00 E= 4.310997D-01 + MO Center= 2.7D-11, 2.8D-11, 2.7D-11, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.632695 1 Kr s 4 1.895445 1 Kr s + 24 -0.752834 1 Kr dxx 27 -0.752834 1 Kr dyy + 29 -0.752834 1 Kr dzz 3 -0.326087 1 Kr s + 2 0.188355 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.667362D-01 + MO Center= 1.2D-14, -3.8D-14, -3.0D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.684468 1 Kr dyz 22 -0.366614 1 Kr dyz + 25 -0.352891 1 Kr dxy 26 -0.223224 1 Kr dxz + 27 -0.182455 1 Kr dyy + + Vector 24 Occ=0.000000D+00 E= 6.667362D-01 + MO Center= -5.2D-14, 1.3D-14, -2.7D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.575010 1 Kr dxz 25 -0.714417 1 Kr dxy + 20 -0.342791 1 Kr dxz 24 0.201014 1 Kr dxx + 19 0.155488 1 Kr dxy + + Vector 25 Occ=0.000000D+00 E= 6.667362D-01 + MO Center= -2.2D-14, -1.4D-14, -6.5D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.007184 1 Kr dzz 24 -0.528657 1 Kr dxx + 27 -0.478527 1 Kr dyy 26 0.260309 1 Kr dxz + 23 -0.219207 1 Kr dzz + + Vector 26 Occ=0.000000D+00 E= 6.667362D-01 + MO Center= -6.3D-14, -6.6D-14, -3.8D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.550826 1 Kr dxy 26 0.703387 1 Kr dxz + 28 0.443616 1 Kr dyz 19 -0.337527 1 Kr dxy + 20 -0.153088 1 Kr dxz + + Vector 27 Occ=0.000000D+00 E= 6.667362D-01 + MO Center= -4.1D-14, -5.8D-14, -3.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 -0.874837 1 Kr dyy 24 0.837842 1 Kr dxx + 28 -0.280782 1 Kr dyz 25 0.277105 1 Kr dxy + 21 0.190403 1 Kr dyy 18 -0.182351 1 Kr dxx + 26 -0.154309 1 Kr dxz + + Vector 28 Occ=0.000000D+00 E= 2.068254D+00 + MO Center= 1.3D-15, 1.4D-15, 1.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.957567 1 Kr s 24 -1.956561 1 Kr dxx + 27 -1.956561 1 Kr dyy 29 -1.956561 1 Kr dzz + 3 -0.928348 1 Kr s 4 -0.572440 1 Kr s + 2 -0.165476 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 4.7s wall: 4.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 3 6 8 7 9 11 + overlap 1.000 1.000 0.771 0.786 0.606 1.000 0.925 0.719 0.792 0.848 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 10 13 14 15 17 16 18 20 19 + overlap 0.633 0.883 0.825 0.608 1.000 0.924 0.683 0.742 0.929 0.929 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 27 25 23 26 26 28 29 + overlap 0.998 1.000 0.896 0.816 0.720 0.696 0.663 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.95E-4 1.96E-4 1.97E-4 4.92E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.12E-2 6.30E-2 6.39E-2 6.39E-2 6.39E-2 6.39E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.45 0.45 0.45 0.45 0.45 0.45 0.11 0.0 0.0 0.0 +dft:xcrho 28 40 44 0.14 0.15 0.16 0.14 0.15 0.15 3.50E-3 0.0 0.0 0.0 +dft:tabcd 28 40 44 9.00E-2 9.27E-2 9.60E-2 9.27E-2 9.44E-2 9.75E-2 2.22E-3 0.0 0.0 0.0 +dft:ebf 28 40 44 2.40E-2 2.55E-2 2.80E-2 2.69E-2 2.83E-2 3.01E-2 6.83E-4 0.0 0.0 0.0 +dft:excf 28 40 44 5.20E-2 5.50E-2 5.90E-2 5.19E-2 5.47E-2 5.78E-2 1.31E-3 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.20E-3 1.20E-3 1.20E-3 1.33E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.10E-5 3.19E-5 3.29E-5 8.23E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 9.99E-4 1.25E-3 2.00E-3 1.03E-3 1.03E-3 1.04E-3 1.29E-4 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 3.00E-3 4.00E-3 3.32E-3 3.32E-3 3.33E-3 8.31E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.45 0.45 0.45 0.45 0.45 0.45 0.11 0.0 0.0 0.0 +dft:dgemm 61 61 61 2.00E-3 2.25E-3 3.00E-3 2.51E-3 2.60E-3 2.65E-3 4.35E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.00E-3 7.00E-3 7.64E-3 7.66E-3 7.67E-3 7.67E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.52 0.52 0.53 0.53 0.53 0.53 0.53 0.0 0.0 0.0 +dft:total 1 1 1 0.53 0.54 0.55 0.55 0.55 0.55 0.55 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.62D+02 + with a timing overhead of 1.31D-04s + + + Task times cpu: 0.5s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm05 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F T F F F 1.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17064,12 +24913,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M05 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -17081,7 +24930,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17096,7 +24945,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17105,18 +24954,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M05 Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -17125,211 +24968,530 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 23.5 + Time prior to 1st pass: 23.5 - Time after variat. SCF: 250.4 - Time prior to 1st pass: 250.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.4631833869 -2.75D+03 4.29D-03 1.59D-02 251.4 - d= 0,ls=0.0,diis 2 -2753.4641015991 -9.18D-04 6.61D-04 4.21D-04 252.4 - d= 0,ls=0.0,diis 3 -2753.4641309612 -2.94D-05 1.24D-04 6.83D-06 253.4 - d= 0,ls=0.0,diis 4 -2753.4641319085 -9.47D-07 1.54D-05 1.35D-07 254.4 - d= 0,ls=0.0,diis 5 -2753.4641319249 -1.64D-08 1.52D-06 2.88D-10 255.3 + d= 0,ls=0.0,diis 1 -2753.4631833356 -2.75D+03 2.14D-03 3.99D-03 23.6 + 2.14D-03 3.99D-03 + d= 0,ls=0.0,diis 2 -2753.4641015541 -9.18D-04 3.31D-04 1.05D-04 23.7 + 3.31D-04 1.05D-04 + d= 0,ls=0.0,diis 3 -2753.4641309609 -2.94D-05 6.22D-05 1.71D-06 23.8 + 6.22D-05 1.71D-06 + d= 0,ls=0.0,diis 4 -2753.4641319080 -9.47D-07 7.69D-06 3.37D-08 23.9 + 7.69D-06 3.37D-08 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.464131924906 - One electron energy = -3828.769498957856 - Coulomb energy = 1170.982305830971 - Exchange-Corr. energy = -95.676938798022 + Total DFT energy = -2753.464131907962 + One electron energy = -3828.770392972988 + Coulomb energy = 1170.983232009170 + Exchange-Corr. energy = -95.676970944144 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 35.999999988069 + Numeric. integr. density = 35.999999988067 - Total iterative time = 4.9s + Total iterative time = 0.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-8.438372D+00 - MO Center= 2.5D-16, 2.6D-14, -1.6D-15, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-8.438367D+00 + MO Center= -7.0D-15, 5.0D-14, -6.1D-15, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.092684 1 Kr py 7 -0.451269 1 Kr py - - Vector 9 Occ=2.000000D+00 E=-8.438372D+00 - MO Center= 1.7D-14, -1.4D-15, -4.7D-15, r^2= 9.7D-02 + 10 0.811073 1 Kr py 9 -0.532240 1 Kr px + 11 -0.505633 1 Kr pz 7 -0.334966 1 Kr py + 6 0.219810 1 Kr px 8 0.208822 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-8.438367D+00 + MO Center= -5.9D-15, 1.4D-14, 3.5D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.063879 1 Kr px 6 -0.439373 1 Kr px - 11 -0.250877 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.905127D+00 - MO Center= 5.2D-16, 3.7D-16, 1.4D-17, r^2= 1.1D-01 + 9 0.806480 1 Kr px 11 -0.735800 1 Kr pz + 6 -0.333069 1 Kr px 8 0.303879 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.905121D+00 + MO Center= -1.4D-14, -1.3D-14, -1.4D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.720808 1 Kr dxy - - Vector 11 Occ=2.000000D+00 E=-3.905127D+00 - MO Center= -4.7D-17, 9.0D-17, 3.5D-16, r^2= 1.1D-01 + 20 1.474003 1 Kr dxz 22 0.599351 1 Kr dyz + 21 0.322100 1 Kr dyy 19 0.313422 1 Kr dxy + 23 -0.248394 1 Kr dzz + + Vector 11 Occ=1.000000D+00 E=-3.905121D+00 + MO Center= -6.5D-15, -7.5D-15, -2.4D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.486541 1 Kr dyz 20 -0.870797 1 Kr dxz - - Vector 12 Occ=2.000000D+00 E=-3.905127D+00 - MO Center= 4.8D-16, 2.9D-16, 3.3D-16, r^2= 1.1D-01 + 23 0.951832 1 Kr dzz 21 -0.556894 1 Kr dyy + 20 0.426593 1 Kr dxz 18 -0.394938 1 Kr dxx + 22 0.191985 1 Kr dyz + + Vector 12 Occ=1.000000D+00 E=-3.905121D+00 + MO Center= -3.0D-15, -5.4D-15, -1.6D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.484627 1 Kr dxz 22 0.872481 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.905127D+00 - MO Center= 1.3D-16, 1.9D-16, 5.9D-16, r^2= 1.1D-01 + 22 1.473361 1 Kr dyz 20 -0.715502 1 Kr dxz + 19 0.537298 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.905121D+00 + MO Center= -2.1D-14, -1.4D-14, -4.0D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.995035 1 Kr dzz 21 -0.505771 1 Kr dyy - 18 -0.489264 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.905127D+00 - MO Center= 4.5D-16, 4.1D-16, 5.4D-18, r^2= 1.1D-01 + 18 0.890479 1 Kr dxx 21 -0.743075 1 Kr dyy + 19 0.393202 1 Kr dxy 20 0.288484 1 Kr dxz + + Vector 14 Occ=1.000000D+00 E=-3.905121D+00 + MO Center= -9.0D-15, -1.3D-14, 5.4D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.866433 1 Kr dxx 21 -0.856411 1 Kr dyy - - Vector 15 Occ=2.000000D+00 E=-1.192222D+00 - MO Center= -8.2D-14, -8.2D-14, -8.2D-14, r^2= 8.5D-01 + 19 1.556115 1 Kr dxy 22 -0.636116 1 Kr dyz + 18 -0.190120 1 Kr dxx 21 0.156818 1 Kr dyy + + Vector 15 Occ=1.000000D+00 E=-1.192222D+00 + MO Center= 7.2D-14, 7.2D-14, 7.1D-14, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.643013 1 Kr s 3 0.463534 1 Kr s - 5 -0.439243 1 Kr s 2 0.164766 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-5.601477D-01 - MO Center= -2.2D-14, 2.2D-15, 1.2D-13, r^2= 1.2D+00 + 4 0.643021 1 Kr s 3 0.463533 1 Kr s + 5 -0.439229 1 Kr s 2 0.164766 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-5.601446D-01 + MO Center= 2.9D-13, 5.4D-15, 3.0D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.881920 1 Kr pz 11 0.404720 1 Kr pz - 17 0.256400 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-5.601477D-01 - MO Center= 3.8D-15, -1.4D-14, -3.3D-15, r^2= 1.2D+00 + 14 0.641083 1 Kr pz 12 0.615035 1 Kr px + 11 0.294198 1 Kr pz 9 0.282245 1 Kr px + 17 0.186383 1 Kr pz 15 0.178810 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-5.601446D-01 + MO Center= -4.2D-14, 9.0D-14, 1.2D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.642030 1 Kr py 12 0.607233 1 Kr px - 10 -0.294633 1 Kr py 9 0.278664 1 Kr px - 16 -0.186657 1 Kr py 15 0.176541 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-5.601477D-01 - MO Center= 1.4D-13, 1.4D-13, 7.6D-15, r^2= 1.2D+00 + 14 -0.578995 1 Kr pz 12 0.556531 1 Kr px + 13 -0.387125 1 Kr py 11 -0.265706 1 Kr pz + 9 0.255396 1 Kr px 10 -0.177655 1 Kr py + 17 -0.168332 1 Kr pz 15 0.161801 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-5.601446D-01 + MO Center= 1.4D-13, 2.9D-13, -3.3D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.641263 1 Kr px 13 0.616815 1 Kr py - 9 0.294280 1 Kr px 10 0.283061 1 Kr py - 15 0.186434 1 Kr px 16 0.179326 1 Kr py - - Vector 19 Occ=0.000000D+00 E= 4.345276D-01 - MO Center= -2.6D-11, -2.7D-11, -2.6D-11, r^2= 2.8D+00 + 13 0.799618 1 Kr py 10 0.366951 1 Kr py + 12 0.326854 1 Kr px 16 0.232474 1 Kr py + 14 -0.220465 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 4.345275D-01 + MO Center= -5.3D-11, -5.3D-11, -5.3D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.654658 1 Kr s 4 1.893495 1 Kr s - 24 -0.764148 1 Kr dxx 27 -0.764148 1 Kr dyy - 29 -0.764148 1 Kr dzz 3 -0.331541 1 Kr s + 5 3.654661 1 Kr s 4 1.893492 1 Kr s + 24 -0.764149 1 Kr dxx 27 -0.764149 1 Kr dyy + 29 -0.764149 1 Kr dzz 3 -0.331543 1 Kr s 2 0.187613 1 Kr s - - Vector 20 Occ=0.000000D+00 E= 4.366292D-01 - MO Center= -9.2D-13, -2.3D-12, 2.2D-11, r^2= 3.6D+00 + + Vector 20 Occ=0.000000D+00 E= 4.366300D-01 + MO Center= 6.0D-12, 1.0D-11, 6.4D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.265132 1 Kr pz 14 -1.091657 1 Kr pz - 11 -0.354008 1 Kr pz - - Vector 21 Occ=0.000000D+00 E= 4.366292D-01 - MO Center= 8.2D-12, -4.6D-12, -1.5D-13, r^2= 3.6D+00 + 17 1.252167 1 Kr pz 14 -1.080470 1 Kr pz + 11 -0.350380 1 Kr pz 16 0.201420 1 Kr py + 13 -0.173801 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 4.366300D-01 + MO Center= 4.3D-11, 4.6D-11, -1.1D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.110051 1 Kr px 12 -0.957840 1 Kr px - 16 -0.624138 1 Kr py 13 0.538556 1 Kr py - 9 -0.310613 1 Kr px 10 0.174645 1 Kr py - - Vector 22 Occ=0.000000D+00 E= 4.366292D-01 - MO Center= 1.9D-11, 3.4D-11, 4.4D-12, r^2= 3.6D+00 + 16 0.918389 1 Kr py 15 0.852662 1 Kr px + 13 -0.792460 1 Kr py 12 -0.735745 1 Kr px + 10 -0.256983 1 Kr py 9 -0.238591 1 Kr px + 17 -0.227388 1 Kr pz 14 0.196209 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 4.366300D-01 + MO Center= 4.0D-12, -3.7D-12, 2.2D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.101770 1 Kr py 13 -0.950695 1 Kr py - 15 0.622155 1 Kr px 12 -0.536845 1 Kr px - 10 -0.308296 1 Kr py 9 -0.174091 1 Kr px - - Vector 23 Occ=0.000000D+00 E= 6.793812D-01 - MO Center= 1.4D-15, 1.2D-15, -3.0D-18, r^2= 1.2D+00 + 15 0.938860 1 Kr px 16 -0.859167 1 Kr py + 12 -0.810124 1 Kr px 13 0.741358 1 Kr py + 9 -0.262711 1 Kr px 10 0.240411 1 Kr py + + Vector 23 Occ=0.000000D+00 E= 6.793837D-01 + MO Center= -2.1D-14, -3.7D-14, -2.9D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.928330 1 Kr dxx 27 -0.827977 1 Kr dyy - 18 -0.201319 1 Kr dxx 21 0.179556 1 Kr dyy - - Vector 24 Occ=0.000000D+00 E= 6.793812D-01 - MO Center= 1.2D-15, 1.4D-15, 1.2D-15, r^2= 1.2D+00 + 26 1.286636 1 Kr dxz 29 -0.547508 1 Kr dzz + 27 0.517688 1 Kr dyy 28 0.435314 1 Kr dyz + 25 0.366992 1 Kr dxy 20 -0.279022 1 Kr dxz + + Vector 24 Occ=0.000000D+00 E= 6.793837D-01 + MO Center= -5.4D-14, -1.9D-14, -4.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.046114 1 Kr dxy 29 -0.818218 1 Kr dzz - 27 0.466274 1 Kr dyy 24 0.351944 1 Kr dxx - 19 -0.226862 1 Kr dxy 23 0.177440 1 Kr dzz - - Vector 25 Occ=0.000000D+00 E= 6.793812D-01 - MO Center= 1.9D-16, 4.6D-16, 1.0D-15, r^2= 1.2D+00 + 24 0.994796 1 Kr dxx 27 -0.656860 1 Kr dyy + 29 -0.337935 1 Kr dzz 18 -0.215733 1 Kr dxx + 28 0.156911 1 Kr dyz + + Vector 25 Occ=0.000000D+00 E= 6.793837D-01 + MO Center= -3.0D-14, -2.0D-14, -6.7D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.578537 1 Kr dyz 26 0.729085 1 Kr dxz - 22 -0.342324 1 Kr dyz 25 -0.231166 1 Kr dxy - 20 -0.158110 1 Kr dxz - - Vector 26 Occ=0.000000D+00 E= 6.793812D-01 - MO Center= 4.0D-16, -1.7D-16, 1.5D-15, r^2= 1.2D+00 + 26 1.016981 1 Kr dxz 29 0.784742 1 Kr dzz + 27 -0.581584 1 Kr dyy 25 0.254979 1 Kr dxy + 20 -0.220544 1 Kr dxz 24 -0.203158 1 Kr dxx + 23 -0.170180 1 Kr dzz 28 0.164299 1 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 6.793837D-01 + MO Center= 9.9D-15, -3.3D-14, -4.1D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.603299 1 Kr dxz 28 -0.738655 1 Kr dyz - 20 -0.347693 1 Kr dxz 22 0.160186 1 Kr dyz - - Vector 27 Occ=0.000000D+00 E= 6.793812D-01 - MO Center= 3.1D-16, 5.1D-16, 1.1D-15, r^2= 1.2D+00 + 28 1.694539 1 Kr dyz 26 -0.424203 1 Kr dxz + 22 -0.367480 1 Kr dyz 25 -0.183548 1 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.793837D-01 + MO Center= -4.1D-14, -2.5D-14, 6.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.402577 1 Kr dxy 29 0.588337 1 Kr dzz - 27 -0.361703 1 Kr dyy 19 -0.304165 1 Kr dxy - 28 0.280185 1 Kr dyz 24 -0.226633 1 Kr dxx - - Vector 28 Occ=0.000000D+00 E= 2.101563D+00 - MO Center= -1.1D-14, -1.1D-14, -1.1D-14, r^2= 1.7D+00 + 25 1.698017 1 Kr dxy 26 -0.475221 1 Kr dxz + 19 -0.368235 1 Kr dxy + + Vector 28 Occ=0.000000D+00 E= 2.101565D+00 + MO Center= 6.1D-14, 6.1D-14, 6.1D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.936652 1 Kr s 24 -1.952014 1 Kr dxx 27 -1.952014 1 Kr dyy 29 -1.952014 1 Kr dzz - 3 -0.927226 1 Kr s 4 -0.583792 1 Kr s + 3 -0.927226 1 Kr s 4 -0.583793 1 Kr s 2 -0.166246 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-8.438367D+00 + MO Center= -2.0D-13, -7.9D-14, 6.9D-14, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.972372 1 Kr px 10 0.436439 1 Kr py + 6 -0.401581 1 Kr px 11 -0.246574 1 Kr pz + 7 -0.180245 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-8.438367D+00 + MO Center= -7.4D-15, -9.4D-14, -2.7D-13, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.017837 1 Kr pz 8 -0.420357 1 Kr pz + 10 0.392534 1 Kr py 7 -0.162113 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.905121D+00 + MO Center= -3.3D-15, 3.6D-17, -1.7D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.954083 1 Kr dzz 18 -0.540742 1 Kr dxx + 21 -0.413341 1 Kr dyy 22 -0.389300 1 Kr dyz + 19 0.263311 1 Kr dxy + + Vector 11 Occ=1.000000D+00 E=-3.905121D+00 + MO Center= 1.4D-15, -1.5D-14, -1.4D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.634199 1 Kr dyz 21 -0.280610 1 Kr dyy + 23 0.246258 1 Kr dzz + + Vector 12 Occ=1.000000D+00 E=-3.905121D+00 + MO Center= -1.3D-14, -6.3D-15, -1.2D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.595868 1 Kr dxz 18 -0.300128 1 Kr dxx + 21 0.285183 1 Kr dyy 19 0.214865 1 Kr dxy + 22 0.188890 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.905121D+00 + MO Center= -2.0D-14, -1.5D-14, -1.6D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.607523 1 Kr dxy 20 -0.374052 1 Kr dxz + 21 0.251288 1 Kr dyy 22 0.240076 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.905121D+00 + MO Center= -1.9D-14, -1.7D-14, -9.0D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.771039 1 Kr dxx 21 -0.772377 1 Kr dyy + 20 0.525930 1 Kr dxz 19 0.506694 1 Kr dxy + 22 -0.237530 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-1.192222D+00 + MO Center= 7.1D-14, 7.2D-14, 7.2D-14, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643021 1 Kr s 3 0.463533 1 Kr s + 5 -0.439229 1 Kr s 2 0.164766 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-5.601446D-01 + MO Center= 4.9D-14, 3.2D-14, 2.5D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.714864 1 Kr px 14 -0.517039 1 Kr pz + 9 0.328057 1 Kr px 11 -0.237273 1 Kr pz + 15 0.207833 1 Kr px 17 -0.150319 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-5.601446D-01 + MO Center= 1.2D-13, -5.8D-14, 1.8D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.660507 1 Kr pz 13 -0.448006 1 Kr py + 12 0.397302 1 Kr px 11 0.303112 1 Kr pz + 10 -0.205593 1 Kr py 17 0.192030 1 Kr pz + 9 0.182325 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-5.601446D-01 + MO Center= 2.1D-13, 4.1D-13, 1.8D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.760033 1 Kr py 12 0.354893 1 Kr px + 10 0.348785 1 Kr py 14 0.302040 1 Kr pz + 16 0.220965 1 Kr py 9 0.162863 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 4.345275D-01 + MO Center= -5.3D-11, -5.3D-11, -5.3D-11, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.654661 1 Kr s 4 1.893492 1 Kr s + 24 -0.764149 1 Kr dxx 27 -0.764149 1 Kr dyy + 29 -0.764149 1 Kr dzz 3 -0.331543 1 Kr s + 2 0.187613 1 Kr s + + Vector 20 Occ=0.000000D+00 E= 4.366300D-01 + MO Center= -1.4D-12, -9.6D-12, 3.0D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.213047 1 Kr pz 14 -1.046714 1 Kr pz + 16 -0.383815 1 Kr py 11 -0.339433 1 Kr pz + 13 0.331186 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 4.366300D-01 + MO Center= 6.7D-11, 1.7D-11, 8.5D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.227572 1 Kr px 12 -1.059248 1 Kr px + 9 -0.343498 1 Kr px 16 0.302290 1 Kr py + 13 -0.260840 1 Kr py 17 0.154481 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 4.366300D-01 + MO Center= -1.3D-11, 4.6D-11, 1.4D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.176215 1 Kr py 13 -1.014933 1 Kr py + 17 0.356131 1 Kr pz 15 -0.334460 1 Kr px + 10 -0.329127 1 Kr py 14 -0.307299 1 Kr pz + 12 0.288599 1 Kr px + + Vector 23 Occ=0.000000D+00 E= 6.793837D-01 + MO Center= 6.5D-15, -4.6D-14, -2.3D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.559615 1 Kr dyz 25 -0.779471 1 Kr dxy + 22 -0.338220 1 Kr dyz 19 0.169037 1 Kr dxy + 24 -0.154035 1 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 6.793837D-01 + MO Center= -4.2D-14, -2.5D-14, 5.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.943662 1 Kr dxx 27 -0.779686 1 Kr dyy + 28 0.246315 1 Kr dyz 18 -0.204644 1 Kr dxx + 21 0.169084 1 Kr dyy 29 -0.163975 1 Kr dzz + + Vector 25 Occ=0.000000D+00 E= 6.793837D-01 + MO Center= -3.4D-15, -1.9D-14, -5.3D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.002287 1 Kr dzz 27 -0.649422 1 Kr dyy + 24 -0.352865 1 Kr dxx 23 -0.217357 1 Kr dzz + + Vector 26 Occ=0.000000D+00 E= 6.793837D-01 + MO Center= -5.2D-14, -4.8D-14, -2.8D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.568588 1 Kr dxy 28 0.788799 1 Kr dyz + 19 -0.340166 1 Kr dxy 22 -0.171060 1 Kr dyz + 26 0.156947 1 Kr dxz + + Vector 27 Occ=0.000000D+00 E= 6.793837D-01 + MO Center= -4.0D-14, 3.8D-15, -3.9D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.756536 1 Kr dxz 20 -0.380925 1 Kr dxz + 25 -0.175383 1 Kr dxy + + Vector 28 Occ=0.000000D+00 E= 2.101565D+00 + MO Center= 6.1D-14, 6.1D-14, 6.1D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.936652 1 Kr s 24 -1.952014 1 Kr dxx + 27 -1.952014 1 Kr dyy 29 -1.952014 1 Kr dzz + 3 -0.927226 1 Kr s 4 -0.583793 1 Kr s + 2 -0.166246 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.5s wall: 5.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 7 8 12 + overlap 1.000 1.000 0.844 0.840 0.982 1.000 0.812 0.979 0.833 0.926 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 14 13 15 17 16 18 19 20 + overlap 0.884 0.803 0.968 0.847 1.000 0.882 0.940 0.827 1.000 0.885 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 27 24 25 23 26 28 29 + overlap 0.795 0.805 0.700 0.978 0.802 0.916 0.846 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.91E-4 1.93E-4 1.94E-4 4.85E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.35E-2 6.50E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.42 0.43 0.43 0.43 0.43 0.43 0.11 0.0 0.0 0.0 +dft:xcrho 32 40 48 0.15 0.15 0.16 0.15 0.15 0.15 3.21E-3 0.0 0.0 0.0 +dft:tabcd 32 40 48 9.40E-2 9.65E-2 9.90E-2 9.26E-2 9.61E-2 1.00E-1 2.09E-3 0.0 0.0 0.0 +dft:ebf 32 40 48 2.90E-2 2.95E-2 3.10E-2 2.79E-2 2.84E-2 2.91E-2 6.06E-4 0.0 0.0 0.0 +dft:excf 32 40 48 2.50E-2 2.65E-2 2.80E-2 2.60E-2 2.73E-2 2.81E-2 5.86E-4 0.0 0.0 0.0 +dft:diag 9 9 9 2.00E-3 2.00E-3 2.00E-3 1.21E-3 1.22E-3 1.22E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.98E-5 3.15E-5 3.39E-5 8.46E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 7.50E-4 1.00E-3 9.65E-4 9.67E-4 9.70E-4 1.21E-4 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.50E-3 3.00E-3 3.25E-3 3.26E-3 3.26E-3 8.14E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.42 0.43 0.43 0.43 0.43 0.43 0.11 0.0 0.0 0.0 +dft:dgemm 61 61 61 9.99E-4 1.00E-3 1.00E-3 2.45E-3 2.51E-3 2.53E-3 4.15E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.25E-3 8.00E-3 7.84E-3 7.86E-3 7.86E-3 7.86E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.50 0.50 0.51 0.51 0.51 0.51 0.51 0.0 0.0 0.0 +dft:total 1 1 1 0.51 0.52 0.52 0.53 0.53 0.53 0.53 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.62D+02 + with a timing overhead of 1.05D-04s + + + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm05-2x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F T F F F 1.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17347,12 +25509,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M05-2X Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -17364,7 +25526,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17379,7 +25541,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17388,18 +25550,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M05-2X Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -17408,185 +25564,205 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 24.0 + Time prior to 1st pass: 24.0 - Time after variat. SCF: 256.0 - Time prior to 1st pass: 256.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.8630227050 -2.75D+03 4.67D-03 1.04D-02 257.0 - d= 0,ls=0.0,diis 2 -2753.8640668033 -1.04D-03 6.51D-04 4.33D-04 257.9 - d= 0,ls=0.0,diis 3 -2753.8640994653 -3.27D-05 6.07D-05 1.39D-06 258.9 - d= 0,ls=0.0,diis 4 -2753.8640995945 -1.29D-07 6.48D-06 7.44D-09 259.9 + d= 0,ls=0.0,diis 1 -2753.8630231421 -2.75D+03 2.33D-03 2.59D-03 24.1 + 2.33D-03 2.59D-03 + d= 0,ls=0.0,diis 2 -2753.8640671871 -1.04D-03 3.26D-04 1.08D-04 24.2 + 3.26D-04 1.08D-04 + d= 0,ls=0.0,diis 3 -2753.8640994679 -3.23D-05 3.04D-05 3.49D-07 24.3 + 3.04D-05 3.49D-07 + d= 0,ls=0.0,diis 4 -2753.8640995977 -1.30D-07 3.24D-06 1.87D-09 24.4 + 3.24D-06 1.87D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.864099594544 - One electron energy = -3828.846722167063 - Coulomb energy = 1171.055264406998 - Exchange-Corr. energy = -96.072641834478 + Total DFT energy = -2753.864099597684 + One electron energy = -3828.846723147076 + Coulomb energy = 1171.055265436185 + Exchange-Corr. energy = -96.072641886793 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999988072 - Total iterative time = 3.9s + Total iterative time = 0.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-8.421292D+00 - MO Center= 5.1D-14, 1.7D-14, -3.0D-14, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-8.421292D+00 + MO Center= 3.4D-14, 1.8D-14, 1.3D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.953309 1 Kr pz 9 -0.525834 1 Kr px - 8 -0.393743 1 Kr pz 6 0.217184 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-8.421292D+00 - MO Center= 3.6D-14, -2.8D-14, 3.5D-14, r^2= 9.7D-02 + 9 0.822058 1 Kr px 11 -0.654320 1 Kr pz + 6 -0.339532 1 Kr px 10 -0.301579 1 Kr py + 8 0.270252 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-8.421292D+00 + MO Center= 2.5D-14, -1.2D-14, 4.1D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.020592 1 Kr py 7 -0.421533 1 Kr py - 9 -0.288975 1 Kr px 11 -0.264100 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.904290D+00 - MO Center= -2.3D-14, -1.9D-15, -2.2D-14, r^2= 1.1D-01 + 10 0.950068 1 Kr py 11 -0.535029 1 Kr pz + 7 -0.392404 1 Kr py 8 0.220982 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.904290D+00 + MO Center= -2.3D-14, 2.5D-15, -1.7D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.717220 1 Kr dxz - - Vector 11 Occ=2.000000D+00 E=-3.904290D+00 - MO Center= -5.3D-15, -2.0D-14, -2.6D-14, r^2= 1.1D-01 + 18 0.894460 1 Kr dxx 23 -0.804519 1 Kr dzz + 22 0.183298 1 Kr dyz 20 0.150628 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.904290D+00 + MO Center= -5.6D-15, -2.4D-14, -1.2D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.660634 1 Kr dyz 19 0.440012 1 Kr dxy - - Vector 12 Occ=2.000000D+00 E=-3.904290D+00 - MO Center= -1.5D-14, -2.2D-14, 3.4D-15, r^2= 1.1D-01 + 21 0.912001 1 Kr dyy 22 -0.607977 1 Kr dyz + 23 -0.563370 1 Kr dzz 18 -0.348631 1 Kr dxx + 19 -0.206962 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.904290D+00 + MO Center= -9.7D-15, -2.2D-14, -4.0D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.666305 1 Kr dxy 22 -0.437498 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.904290D+00 - MO Center= -4.2D-15, -1.1D-14, -2.9D-14, r^2= 1.1D-01 + 22 1.132145 1 Kr dyz 20 0.919449 1 Kr dxz + 19 -0.786510 1 Kr dxy 21 0.250527 1 Kr dyy + 18 -0.220796 1 Kr dxx + + Vector 13 Occ=1.000000D+00 E=-3.904290D+00 + MO Center= -1.2D-14, -2.8D-15, -2.5D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.986237 1 Kr dzz 21 -0.607521 1 Kr dyy - 18 -0.378715 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.904290D+00 - MO Center= -2.5D-14, -1.8D-14, -5.3D-16, r^2= 1.1D-01 + 22 -1.130423 1 Kr dyz 20 1.088454 1 Kr dxz + 19 -0.576949 1 Kr dxy 21 -0.240835 1 Kr dyy + + Vector 14 Occ=1.000000D+00 E=-3.904290D+00 + MO Center= -2.2D-14, -2.8D-14, -1.5D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.920142 1 Kr dxx 21 -0.787994 1 Kr dyy - - Vector 15 Occ=2.000000D+00 E=-1.198822D+00 + 19 1.404558 1 Kr dxy 20 0.949217 1 Kr dxz + 21 0.171982 1 Kr dyy + + Vector 15 Occ=1.000000D+00 E=-1.198822D+00 MO Center= -1.6D-13, -1.6D-13, -1.6D-13, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649468 1 Kr s 3 0.483834 1 Kr s 5 -0.465127 1 Kr s 2 0.165922 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-5.643883D-01 - MO Center= -1.2D-13, 7.7D-14, 2.6D-13, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-5.643883D-01 + MO Center= -1.1D-13, 4.2D-14, 3.2D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.726962 1 Kr pz 12 -0.496281 1 Kr px - 11 0.334717 1 Kr pz 9 -0.228504 1 Kr px - 17 0.211332 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-5.643883D-01 - MO Center= 8.9D-13, 2.6D-13, 5.8D-13, r^2= 1.2D+00 + 14 0.802159 1 Kr pz 12 -0.388598 1 Kr px + 11 0.369340 1 Kr pz 17 0.233193 1 Kr pz + 9 -0.178923 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-5.643883D-01 + MO Center= 3.6D-13, -1.9D-13, 1.9D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.735624 1 Kr px 14 0.463943 1 Kr pz - 9 0.338705 1 Kr px 11 0.213615 1 Kr pz - 15 0.213850 1 Kr px 13 0.196158 1 Kr py - - Vector 18 Occ=2.000000D+00 E=-5.643883D-01 - MO Center= -6.9D-15, 4.3D-13, -7.0D-14, r^2= 1.2D+00 + 12 0.682150 1 Kr px 13 -0.461121 1 Kr py + 14 0.341910 1 Kr pz 9 0.314084 1 Kr px + 10 -0.212315 1 Kr py 15 0.198305 1 Kr px + 11 0.157427 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-5.643883D-01 + MO Center= 5.2D-13, 9.1D-13, 2.5D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.858074 1 Kr py 10 0.395085 1 Kr py - 16 0.249447 1 Kr py 14 -0.226156 1 Kr pz - + 13 0.762780 1 Kr py 12 0.422524 1 Kr px + 10 0.351209 1 Kr py 16 0.221745 1 Kr py + 9 0.194544 1 Kr px 14 0.185749 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 4.259108D-01 - MO Center= -5.4D-11, -5.5D-11, -5.5D-11, r^2= 2.8D+00 + MO Center= -5.5D-11, -5.4D-11, -5.4D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.583940 1 Kr s 4 1.901713 1 Kr s 24 -0.728798 1 Kr dxx 27 -0.728798 1 Kr dyy 29 -0.728798 1 Kr dzz 3 -0.312422 1 Kr s 2 0.190303 1 Kr s - + Vector 20 Occ=0.000000D+00 E= 4.301325D-01 - MO Center= 4.0D-11, -1.6D-12, -7.5D-12, r^2= 3.6D+00 + MO Center= 1.6D-11, 1.2D-11, 7.0D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.250878 1 Kr px 12 -1.079355 1 Kr px - 9 -0.351119 1 Kr px 17 -0.234641 1 Kr pz - 14 0.202466 1 Kr pz - + 17 1.225741 1 Kr pz 14 -1.057665 1 Kr pz + 11 -0.344064 1 Kr pz 15 0.274960 1 Kr px + 12 -0.237257 1 Kr px 16 0.210119 1 Kr py + 13 -0.181307 1 Kr py + Vector 21 Occ=0.000000D+00 E= 4.301325D-01 - MO Center= 1.2D-11, 3.3D-14, 6.2D-11, r^2= 3.6D+00 + MO Center= 4.7D-12, 4.6D-11, -9.0D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.251817 1 Kr pz 14 -1.080165 1 Kr pz - 11 -0.351383 1 Kr pz 15 0.234838 1 Kr px - 12 -0.202637 1 Kr px - + 16 1.244231 1 Kr py 13 -1.073619 1 Kr py + 10 -0.349254 1 Kr py 17 -0.241466 1 Kr pz + 14 0.208355 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 4.301325D-01 - MO Center= 2.1D-12, 5.6D-11, -4.2D-13, r^2= 3.6D+00 + MO Center= 3.4D-11, -4.7D-12, -6.8D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.272695 1 Kr py 13 -1.098180 1 Kr py - 10 -0.357243 1 Kr py - + 15 1.237261 1 Kr px 12 -1.067605 1 Kr px + 9 -0.347297 1 Kr px 17 -0.247885 1 Kr pz + 14 0.213895 1 Kr pz 16 -0.173014 1 Kr py + Vector 23 Occ=0.000000D+00 E= 6.732692D-01 - MO Center= -4.3D-14, -4.2D-14, -5.1D-15, r^2= 1.2D+00 + MO Center= -3.5D-14, -2.3D-15, -3.5D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.753917 1 Kr dxy 19 -0.382131 1 Kr dxy - + 25 1.393263 1 Kr dxy 26 -1.011656 1 Kr dxz + 28 0.382628 1 Kr dyz 19 -0.303554 1 Kr dxy + 20 0.220412 1 Kr dxz + Vector 24 Occ=0.000000D+00 E= 6.732692D-01 - MO Center= 3.1D-15, -2.5D-14, -4.2D-14, r^2= 1.2D+00 + MO Center= -3.2D-14, -4.4D-14, -1.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.960356 1 Kr dzz 27 -0.761154 1 Kr dyy - 23 -0.209235 1 Kr dzz 24 -0.199202 1 Kr dxx - 21 0.165835 1 Kr dyy - + 27 0.942648 1 Kr dyy 24 -0.806563 1 Kr dxx + 21 -0.205377 1 Kr dyy 18 0.175728 1 Kr dxx + Vector 25 Occ=0.000000D+00 E= 6.732692D-01 - MO Center= -4.6D-14, -5.5D-15, -3.8D-14, r^2= 1.2D+00 + MO Center= -2.3D-14, -1.5D-14, -5.2D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.731239 1 Kr dxz 20 -0.377190 1 Kr dxz - 28 0.290739 1 Kr dyz - + 29 0.998615 1 Kr dzz 24 -0.614678 1 Kr dxx + 27 -0.383937 1 Kr dyy 23 -0.217571 1 Kr dzz + 28 0.194267 1 Kr dyz 25 -0.178956 1 Kr dxy + Vector 26 Occ=0.000000D+00 E= 6.732692D-01 - MO Center= 6.9D-15, -2.3D-14, -2.7D-14, r^2= 1.2D+00 + MO Center= 1.6D-15, -3.7D-14, -2.5D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.709638 1 Kr dyz 22 -0.372484 1 Kr dyz - 26 -0.302845 1 Kr dxz 24 0.172355 1 Kr dxx - + 28 1.711341 1 Kr dyz 22 -0.372855 1 Kr dyz + 25 -0.322414 1 Kr dxy 26 0.187802 1 Kr dxz + Vector 27 Occ=0.000000D+00 E= 6.732692D-01 - MO Center= -4.8D-14, -3.1D-14, -1.3D-14, r^2= 1.2D+00 + MO Center= -3.7D-14, -3.0D-14, -4.6D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.984400 1 Kr dxx 27 -0.659992 1 Kr dyy - 29 -0.324408 1 Kr dzz 28 -0.303946 1 Kr dyz - 18 -0.214474 1 Kr dxx - + 26 1.433865 1 Kr dxz 25 1.019512 1 Kr dxy + 20 -0.312400 1 Kr dxz 19 -0.222124 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 2.062442D+00 MO Center= 2.7D-14, 2.7D-14, 2.7D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -17595,22 +25771,320 @@ set dft:direct F 27 -1.964694 1 Kr dyy 29 -1.964694 1 Kr dzz 3 -0.938789 1 Kr s 4 -0.541348 1 Kr s 2 -0.160889 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-8.421292D+00 + MO Center= 4.5D-14, -6.4D-15, 1.7D-14, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.842556 1 Kr py 9 -0.678350 1 Kr px + 7 -0.347999 1 Kr py 6 0.280177 1 Kr px + 11 0.157492 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-8.421292D+00 + MO Center= 3.0D-14, 3.3D-14, -3.3D-15, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.965280 1 Kr pz 10 -0.418831 1 Kr py + 8 -0.398687 1 Kr pz 9 -0.296107 1 Kr px + 7 0.172989 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.904290D+00 + MO Center= -2.7D-14, -2.1D-14, -1.0D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.909158 1 Kr dxx 21 -0.722160 1 Kr dyy + 22 -0.363463 1 Kr dyz 20 0.251888 1 Kr dxz + 23 -0.186998 1 Kr dzz + + Vector 11 Occ=1.000000D+00 E=-3.904290D+00 + MO Center= 2.7D-15, -2.0D-14, -1.7D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.532357 1 Kr dyz 21 -0.413161 1 Kr dyy + 23 0.339823 1 Kr dzz 19 -0.153599 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.904290D+00 + MO Center= 2.2D-15, -2.9D-15, -2.1D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.893571 1 Kr dzz 22 -0.594395 1 Kr dyz + 21 -0.519782 1 Kr dyy 19 0.447355 1 Kr dxy + 18 -0.373788 1 Kr dxx + + Vector 13 Occ=1.000000D+00 E=-3.904290D+00 + MO Center= -2.4D-14, -2.0D-14, -2.5D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.460791 1 Kr dxz 19 0.820473 1 Kr dxy + 22 0.316460 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.904290D+00 + MO Center= -2.7D-14, -9.0D-15, -4.9D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.436928 1 Kr dxy 20 -0.870109 1 Kr dxz + 22 0.191989 1 Kr dyz 23 -0.192390 1 Kr dzz + + Vector 15 Occ=1.000000D+00 E=-1.198822D+00 + MO Center= -1.6D-13, -1.6D-13, -1.6D-13, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.649468 1 Kr s 3 0.483834 1 Kr s + 5 -0.465127 1 Kr s 2 0.165922 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-5.643883D-01 + MO Center= -8.4D-14, 3.9D-14, 2.1D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.750368 1 Kr pz 12 -0.481054 1 Kr px + 11 0.345494 1 Kr pz 9 -0.221493 1 Kr px + 17 0.218137 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-5.643883D-01 + MO Center= 9.0D-13, 4.0D-13, 5.8D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.711139 1 Kr px 14 0.447990 1 Kr pz + 9 0.327431 1 Kr px 13 0.297405 1 Kr py + 11 0.206269 1 Kr pz 15 0.206732 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-5.643883D-01 + MO Center= -5.3D-14, 3.3D-13, -2.9D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.840247 1 Kr py 10 0.386877 1 Kr py + 16 0.244265 1 Kr py 12 -0.240276 1 Kr px + 14 -0.176398 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 4.259108D-01 + MO Center= -5.5D-11, -5.4D-11, -5.4D-11, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.583940 1 Kr s 4 1.901713 1 Kr s + 24 -0.728798 1 Kr dxx 27 -0.728798 1 Kr dyy + 29 -0.728798 1 Kr dzz 3 -0.312422 1 Kr s + 2 0.190303 1 Kr s + + Vector 20 Occ=0.000000D+00 E= 4.301325D-01 + MO Center= 1.2D-11, 1.5D-11, 6.9D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.228718 1 Kr pz 14 -1.060234 1 Kr pz + 11 -0.344899 1 Kr pz 16 0.258365 1 Kr py + 13 -0.222938 1 Kr py 15 0.213761 1 Kr px + 12 -0.184449 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 4.301325D-01 + MO Center= 2.2D-11, 4.9D-11, -1.4D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.124200 1 Kr py 13 -0.970047 1 Kr py + 15 0.503404 1 Kr px 12 -0.434376 1 Kr px + 17 -0.323966 1 Kr pz 10 -0.315561 1 Kr py + 14 0.279543 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 4.301325D-01 + MO Center= 2.0D-11, -9.5D-12, -1.5D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.150255 1 Kr px 12 -0.992529 1 Kr px + 16 -0.540016 1 Kr py 13 0.465967 1 Kr py + 9 -0.322875 1 Kr px 10 0.151581 1 Kr py + + Vector 23 Occ=0.000000D+00 E= 6.732692D-01 + MO Center= -4.2D-14, -3.9D-14, 3.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.901747 1 Kr dxx 27 -0.862116 1 Kr dyy + 18 -0.196466 1 Kr dxx 21 0.187832 1 Kr dyy + + Vector 24 Occ=0.000000D+00 E= 6.732692D-01 + MO Center= -1.2D-14, -1.7D-14, -5.3D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.013188 1 Kr dzz 27 -0.540549 1 Kr dyy + 24 -0.472639 1 Kr dxx 23 -0.220746 1 Kr dzz + + Vector 25 Occ=0.000000D+00 E= 6.732692D-01 + MO Center= -2.4D-14, 6.7D-15, -3.8D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.694337 1 Kr dxz 28 -0.491194 1 Kr dyz + 20 -0.369150 1 Kr dxz + + Vector 26 Occ=0.000000D+00 E= 6.732692D-01 + MO Center= -4.2D-14, -4.5D-14, -4.1D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.332987 1 Kr dxy 28 1.098302 1 Kr dyz + 26 0.324754 1 Kr dxz 19 -0.290422 1 Kr dxy + 22 -0.239290 1 Kr dyz + + Vector 27 Occ=0.000000D+00 E= 6.732692D-01 + MO Center= -5.8D-15, -3.8D-14, 1.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.284768 1 Kr dyz 25 -1.151816 1 Kr dxy + 26 0.372856 1 Kr dxz 22 -0.279916 1 Kr dyz + 19 0.250950 1 Kr dxy + + Vector 28 Occ=0.000000D+00 E= 2.062442D+00 + MO Center= 2.7D-14, 2.7D-14, 2.7D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.996940 1 Kr s 24 -1.964694 1 Kr dxx + 27 -1.964694 1 Kr dyy 29 -1.964694 1 Kr dzz + 3 -0.938789 1 Kr s 4 -0.541348 1 Kr s + 2 -0.160889 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 4.6s wall: 4.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 12 + overlap 1.000 1.000 0.980 0.977 0.978 1.000 0.974 0.766 0.746 0.722 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 14 14 13 15 16 18 17 19 20 + overlap 0.697 0.575 0.694 0.889 1.000 0.993 0.770 0.768 1.000 0.998 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 26 23 24 27 25 28 29 + overlap 0.949 0.948 0.629 0.985 0.967 0.846 0.768 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.93E-4 1.95E-4 1.96E-4 4.91E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.80E-2 6.12E-2 6.30E-2 6.42E-2 6.42E-2 6.42E-2 6.42E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.43 0.43 0.43 0.44 0.44 0.44 0.11 0.0 0.0 0.0 +dft:xcrho 20 40 56 0.15 0.15 0.16 0.15 0.15 0.16 2.93E-3 0.0 0.0 0.0 +dft:tabcd 20 40 56 9.20E-2 9.57E-2 9.70E-2 9.10E-2 9.63E-2 1.00E-1 1.79E-3 0.0 0.0 0.0 +dft:ebf 20 40 56 2.50E-2 2.80E-2 3.20E-2 2.80E-2 2.85E-2 2.93E-2 5.23E-4 0.0 0.0 0.0 +dft:excf 20 40 56 2.60E-2 2.67E-2 2.90E-2 2.62E-2 2.73E-2 2.90E-2 5.18E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.20E-3 1.20E-3 1.20E-3 1.33E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.88E-5 3.14E-5 3.29E-5 8.23E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 7.50E-4 1.00E-3 9.71E-4 9.72E-4 9.73E-4 1.22E-4 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.75E-3 3.00E-3 3.26E-3 3.26E-3 3.26E-3 8.16E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.43 0.43 0.43 0.44 0.44 0.44 0.11 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 2.50E-4 1.00E-3 2.45E-3 2.52E-3 2.55E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.25E-3 8.00E-3 7.79E-3 7.80E-3 7.81E-3 7.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.50 0.51 0.51 0.52 0.52 0.52 0.52 0.0 0.0 0.0 +dft:total 1 1 1 0.51 0.52 0.53 0.54 0.54 0.54 0.54 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.62D+02 + with a timing overhead of 1.31D-04s + + + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm06 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F T F F F 1.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17628,12 +26102,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M06 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -17645,7 +26119,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17660,7 +26134,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17669,18 +26143,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06 Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -17689,137 +26157,158 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 24.5 + Time prior to 1st pass: 24.5 - Time after variat. SCF: 260.5 - Time prior to 1st pass: 260.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.7104176194 -2.75D+03 4.04D-03 1.92D-02 261.6 - d= 0,ls=0.0,diis 2 -2753.7110854926 -6.68D-04 7.04D-04 2.63D-04 262.6 - d= 0,ls=0.0,diis 3 -2753.7111068609 -2.14D-05 1.04D-04 5.25D-06 263.7 - d= 0,ls=0.0,diis 4 -2753.7111073814 -5.21D-07 9.68D-06 4.76D-08 264.8 + d= 0,ls=0.0,diis 1 -2753.7104176107 -2.75D+03 2.02D-03 4.80D-03 24.7 + 2.02D-03 4.80D-03 + d= 0,ls=0.0,diis 2 -2753.7110854844 -6.68D-04 3.52D-04 6.57D-05 24.8 + 3.52D-04 6.57D-05 + d= 0,ls=0.0,diis 3 -2753.7111068604 -2.14D-05 5.21D-05 1.31D-06 24.9 + 5.21D-05 1.31D-06 + d= 0,ls=0.0,diis 4 -2753.7111073810 -5.21D-07 4.84D-06 1.19D-08 25.0 + 4.84D-06 1.19D-08 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.711107381447 - One electron energy = -3828.572687315007 - Coulomb energy = 1170.779696656517 - Exchange-Corr. energy = -95.918116722957 + Total DFT energy = -2753.711107380958 + One electron energy = -3828.572687276141 + Coulomb energy = 1170.779696616583 + Exchange-Corr. energy = -95.918116721400 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987496 - Total iterative time = 4.2s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-8.412336D+00 - MO Center= -2.6D-14, -5.4D-14, 6.8D-18, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-8.412336D+00 + MO Center= 1.7D-13, 4.3D-13, 1.9D-13, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -0.806624 1 Kr pz 10 0.737483 1 Kr py - 8 0.332955 1 Kr pz 7 -0.304415 1 Kr py - - Vector 9 Occ=2.000000D+00 E=-8.412336D+00 - MO Center= 3.3D-13, 3.2D-13, 2.7D-13, r^2= 9.7D-02 + 10 0.917646 1 Kr py 11 0.433288 1 Kr pz + 9 0.409752 1 Kr px 7 -0.378782 1 Kr py + 8 -0.178851 1 Kr pz 6 -0.169136 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-8.412336D+00 + MO Center= 4.1D-14, -1.3D-13, 1.3D-13, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.666675 1 Kr px 10 0.663262 1 Kr py - 11 0.559766 1 Kr pz 6 -0.275187 1 Kr px - 7 -0.273778 1 Kr py 8 -0.231058 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.896475D+00 - MO Center= 2.9D-14, -3.7D-16, 2.7D-14, r^2= 1.1D-01 + 11 0.855738 1 Kr pz 10 -0.570858 1 Kr py + 9 0.373554 1 Kr px 8 -0.353228 1 Kr pz + 7 0.235636 1 Kr py 6 -0.154194 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.896475D+00 + MO Center= 2.9D-14, 4.6D-15, 1.3D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.722005 1 Kr dxz - - Vector 11 Occ=2.000000D+00 E=-3.896475D+00 - MO Center= 3.0D-14, 2.9D-14, 3.6D-15, r^2= 1.1D-01 + 20 -0.893535 1 Kr dxz 18 0.844534 1 Kr dxx + 23 -0.504427 1 Kr dzz 21 -0.340107 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.896475D+00 + MO Center= 4.0D-14, -4.1D-17, 2.4D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.716873 1 Kr dxy - - Vector 12 Occ=2.000000D+00 E=-3.896475D+00 - MO Center= -2.7D-15, 2.9D-14, 2.8D-14, r^2= 1.1D-01 + 20 1.430098 1 Kr dxz 18 0.502332 1 Kr dxx + 19 -0.357378 1 Kr dxy 21 -0.328586 1 Kr dyy + 23 -0.173746 1 Kr dzz + + Vector 12 Occ=1.000000D+00 E=-3.896475D+00 + MO Center= -4.8D-15, 2.5D-14, 2.7D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.716962 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.896475D+00 - MO Center= 1.6D-14, 3.7D-14, 5.1D-15, r^2= 1.1D-01 + 22 1.337970 1 Kr dyz 23 0.535777 1 Kr dzz + 21 -0.526945 1 Kr dyy 20 -0.229336 1 Kr dxz + + Vector 13 Occ=1.000000D+00 E=-3.896475D+00 + MO Center= 6.0D-15, 3.5D-14, 2.9D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.984143 1 Kr dyy 18 -0.615170 1 Kr dxx - 23 -0.368973 1 Kr dzz - - Vector 14 Occ=2.000000D+00 E=-3.896475D+00 - MO Center= 2.4D-14, 4.0D-16, 3.3D-14, r^2= 1.1D-01 + 22 1.069191 1 Kr dyz 21 0.675916 1 Kr dyy + 23 -0.647012 1 Kr dzz 19 0.244011 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.896475D+00 + MO Center= 2.6D-14, 3.2D-14, 3.7D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.924288 1 Kr dzz 18 -0.781341 1 Kr dxx - - Vector 15 Occ=2.000000D+00 E=-1.181769D+00 + 19 1.666578 1 Kr dxy 20 0.243261 1 Kr dxz + 21 -0.180961 1 Kr dyy 18 0.156313 1 Kr dxx + + Vector 15 Occ=1.000000D+00 E=-1.181769D+00 MO Center= 1.1D-13, 1.1D-13, 1.1D-13, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649310 1 Kr s 3 0.462445 1 Kr s 5 -0.425770 1 Kr s 2 0.164774 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-5.583968D-01 - MO Center= -2.7D-14, 5.1D-14, -5.8D-13, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-5.583968D-01 + MO Center= -7.9D-14, 4.3D-14, -1.1D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.872649 1 Kr pz 11 0.400410 1 Kr pz - 17 0.261287 1 Kr pz 13 -0.152190 1 Kr py - - Vector 17 Occ=2.000000D+00 E=-5.583968D-01 - MO Center= -5.6D-14, -8.5D-13, -1.9D-13, r^2= 1.2D+00 + 13 0.654134 1 Kr py 14 -0.534482 1 Kr pz + 10 0.300145 1 Kr py 12 -0.267957 1 Kr px + 11 -0.245244 1 Kr pz 16 0.195859 1 Kr py + 17 -0.160033 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-5.583968D-01 + MO Center= -5.6D-13, -8.4D-13, -7.7D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.872854 1 Kr py 10 0.400504 1 Kr py - 16 0.261348 1 Kr py 14 0.152639 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-5.583968D-01 - MO Center= -7.5D-13, -3.0D-14, -6.2D-14, r^2= 1.2D+00 + 13 0.594113 1 Kr py 14 0.536495 1 Kr pz + 12 0.380219 1 Kr px 10 0.272605 1 Kr py + 11 0.246167 1 Kr pz 16 0.177888 1 Kr py + 9 0.174461 1 Kr px 17 0.160636 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-5.583968D-01 + MO Center= -2.0D-13, -2.9D-14, 4.7D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.885713 1 Kr px 9 0.406404 1 Kr px - 15 0.265198 1 Kr px - + 12 0.754318 1 Kr px 14 -0.460288 1 Kr pz + 9 0.346114 1 Kr px 15 0.225856 1 Kr px + 11 -0.211200 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 3.956639D-01 - MO Center= -3.2D-12, 8.7D-12, 1.7D-10, r^2= 3.6D+00 + MO Center= -1.2D-11, 1.6D-10, 2.5D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.270556 1 Kr pz 14 -1.101712 1 Kr pz - 11 -0.357450 1 Kr pz - + 16 1.268692 1 Kr py 13 -1.100096 1 Kr py + 10 -0.356926 1 Kr py + Vector 20 Occ=0.000000D+00 E= 3.956639D-01 - MO Center= 1.3D-11, 1.7D-10, -8.3D-12, r^2= 3.6D+00 + MO Center= 2.1D-10, 1.5D-11, 6.7D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.267484 1 Kr py 13 -1.099048 1 Kr py - 10 -0.356586 1 Kr py - + 15 1.209988 1 Kr px 12 -1.049193 1 Kr px + 17 0.384441 1 Kr pz 9 -0.340411 1 Kr px + 14 -0.333353 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 3.956639D-01 - MO Center= 1.6D-10, -1.1D-11, 3.6D-12, r^2= 3.6D+00 + MO Center= -3.1D-11, -3.8D-12, 9.8D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.268767 1 Kr px 12 -1.100161 1 Kr px - 9 -0.356947 1 Kr px - + 17 1.212742 1 Kr pz 14 -1.051581 1 Kr pz + 15 -0.381990 1 Kr px 11 -0.341185 1 Kr pz + 12 0.331228 1 Kr px + Vector 22 Occ=0.000000D+00 E= 3.989872D-01 MO Center= -1.7D-10, -1.7D-10, -1.7D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -17828,45 +26317,50 @@ set dft:direct F 24 -0.793702 1 Kr dxx 27 -0.793702 1 Kr dyy 29 -0.793702 1 Kr dzz 3 -0.345648 1 Kr s 2 0.184070 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.594567D-01 - MO Center= -2.2D-15, 2.0D-14, 1.7D-14, r^2= 1.2D+00 + MO Center= 2.8D-14, 1.1D-15, 1.4D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.895984 1 Kr dyy 29 -0.860325 1 Kr dzz - 21 -0.193726 1 Kr dyy 23 0.186016 1 Kr dzz - + 24 0.861365 1 Kr dxx 29 -0.706620 1 Kr dzz + 28 0.576459 1 Kr dyz 26 0.440408 1 Kr dxz + 25 0.245636 1 Kr dxy 18 -0.186241 1 Kr dxx + 27 -0.154744 1 Kr dyy 23 0.152783 1 Kr dzz + Vector 24 Occ=0.000000D+00 E= 6.594567D-01 - MO Center= 2.4D-14, -2.3D-15, 1.4D-14, r^2= 1.2D+00 + MO Center= 7.3D-16, 1.8D-14, 1.6D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.663444 1 Kr dxz 25 -0.552505 1 Kr dxy - 20 -0.359663 1 Kr dxz - + 25 0.999748 1 Kr dxy 27 -0.743711 1 Kr dyy + 29 0.544051 1 Kr dzz 26 0.417177 1 Kr dxz + 28 -0.406891 1 Kr dyz 19 -0.216161 1 Kr dxy + 24 0.199659 1 Kr dxx 21 0.160802 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 6.594567D-01 - MO Center= 2.7D-15, 1.6D-14, 1.1D-15, r^2= 1.2D+00 + MO Center= 2.5D-14, 1.8D-14, 3.7D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.409929 1 Kr dxy 28 -0.826514 1 Kr dyz - 26 0.547178 1 Kr dxz 19 -0.304849 1 Kr dxy - 24 -0.219242 1 Kr dxx 22 0.178705 1 Kr dyz - + 25 1.256242 1 Kr dxy 26 -0.850228 1 Kr dxz + 27 0.428690 1 Kr dyy 28 -0.404638 1 Kr dyz + 29 -0.373191 1 Kr dzz 19 -0.271619 1 Kr dxy + 20 0.183833 1 Kr dxz + Vector 26 Occ=0.000000D+00 E= 6.594567D-01 - MO Center= 3.1D-14, 9.8D-15, 8.0D-15, r^2= 1.2D+00 + MO Center= 4.6D-15, 1.0D-14, 8.2D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.983957 1 Kr dxx 29 -0.531541 1 Kr dzz - 25 0.452105 1 Kr dxy 27 -0.452416 1 Kr dyy - 18 -0.212747 1 Kr dxx - + 26 1.420799 1 Kr dxz 27 0.525564 1 Kr dyy + 25 0.415715 1 Kr dxy 24 -0.379042 1 Kr dxx + 20 -0.307199 1 Kr dxz 28 -0.206908 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 6.594567D-01 - MO Center= 1.3D-14, 2.5D-14, 2.8D-14, r^2= 1.2D+00 + MO Center= 7.9D-15, 2.2D-14, 3.1D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.555531 1 Kr dyz 25 0.782092 1 Kr dxy - 22 -0.336331 1 Kr dyz 26 0.180765 1 Kr dxz - 19 -0.169101 1 Kr dxy - + 28 1.553257 1 Kr dyz 25 0.553371 1 Kr dxy + 22 -0.335839 1 Kr dyz 24 -0.332325 1 Kr dxx + 29 0.288029 1 Kr dzz + Vector 28 Occ=0.000000D+00 E= 2.037428D+00 MO Center= -4.2D-14, -4.2D-14, -4.2D-14, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -17875,22 +26369,320 @@ set dft:direct F 27 -1.940135 1 Kr dyy 29 -1.940135 1 Kr dzz 3 -0.922820 1 Kr s 4 -0.612129 1 Kr s 2 -0.168797 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-8.412336D+00 + MO Center= -2.0D-15, -8.1D-14, 2.7D-13, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.073266 1 Kr pz 8 -0.443018 1 Kr pz + 10 -0.191370 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-8.412336D+00 + MO Center= -2.6D-14, -3.0D-14, -2.9D-14, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.855612 1 Kr px 10 -0.654481 1 Kr py + 6 -0.353176 1 Kr px 7 0.270154 1 Kr py + 11 -0.193112 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.896475D+00 + MO Center= 2.3D-14, 2.1D-14, -8.0D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.827372 1 Kr dxx 21 -0.823067 1 Kr dyy + 22 0.451388 1 Kr dyz 20 -0.168265 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.896475D+00 + MO Center= 2.3D-14, 3.8D-14, 4.3D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.396254 1 Kr dyz 19 0.791806 1 Kr dxy + 20 0.429528 1 Kr dxz 18 -0.243857 1 Kr dxx + 23 0.213294 1 Kr dzz + + Vector 12 Occ=1.000000D+00 E=-3.896475D+00 + MO Center= 2.0D-14, 1.3D-14, 3.3D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.306155 1 Kr dxz 23 -0.538829 1 Kr dzz + 19 0.447052 1 Kr dxy 18 0.400205 1 Kr dxx + 22 -0.356983 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.896475D+00 + MO Center= 1.3D-14, 6.4D-15, 4.0D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.807432 1 Kr dzz 20 0.801690 1 Kr dxz + 22 -0.562196 1 Kr dyz 21 -0.524129 1 Kr dyy + 18 -0.283303 1 Kr dxx + + Vector 14 Occ=1.000000D+00 E=-3.896475D+00 + MO Center= 1.7D-14, 1.9D-14, -1.1D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.459143 1 Kr dxy 20 -0.641257 1 Kr dxz + 22 -0.613178 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-1.181769D+00 + MO Center= 1.1D-13, 1.1D-13, 1.1D-13, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.649310 1 Kr s 3 0.462445 1 Kr s + 5 -0.425770 1 Kr s 2 0.164774 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-5.583968D-01 + MO Center= -4.1D-13, -8.6D-13, -7.8D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.625397 1 Kr py 14 0.563252 1 Kr pz + 10 0.286960 1 Kr py 12 0.277468 1 Kr px + 11 0.258445 1 Kr pz 16 0.187255 1 Kr py + 17 0.168648 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-5.583968D-01 + MO Center= -2.8D-13, -8.1D-14, 1.1D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.726318 1 Kr px 14 -0.492957 1 Kr pz + 9 0.333267 1 Kr px 11 -0.226191 1 Kr pz + 15 0.217473 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-5.583968D-01 + MO Center= -1.5D-13, 1.1D-13, -1.6D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.615974 1 Kr py 14 -0.474450 1 Kr pz + 12 -0.425249 1 Kr px 10 0.282636 1 Kr py + 11 -0.217699 1 Kr pz 9 -0.195123 1 Kr px + 16 0.184433 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.956639D-01 + MO Center= 7.9D-11, 2.2D-10, 2.3D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.189461 1 Kr py 13 -1.031394 1 Kr py + 15 0.434252 1 Kr px 12 -0.376544 1 Kr px + 10 -0.334636 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 3.956639D-01 + MO Center= 1.0D-10, -3.8D-11, 7.1D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.189945 1 Kr px 12 -1.031814 1 Kr px + 16 -0.443019 1 Kr py 13 0.384146 1 Kr py + 9 -0.334772 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.956639D-01 + MO Center= -1.3D-11, -9.7D-12, 1.4D-10, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.263598 1 Kr pz 14 -1.095679 1 Kr pz + 11 -0.355493 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 3.989872D-01 + MO Center= -1.7D-10, -1.7D-10, -1.7D-10, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.715560 1 Kr s 4 1.881710 1 Kr s + 24 -0.793702 1 Kr dxx 27 -0.793702 1 Kr dyy + 29 -0.793702 1 Kr dzz 3 -0.345648 1 Kr s + 2 0.184070 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.594567D-01 + MO Center= 2.0D-16, 2.1D-14, 1.5D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.956362 1 Kr dyy 29 -0.781895 1 Kr dzz + 21 -0.206781 1 Kr dyy 24 -0.174467 1 Kr dxx + 23 0.169058 1 Kr dzz + + Vector 24 Occ=0.000000D+00 E= 6.594567D-01 + MO Center= 2.3D-14, -9.3D-16, 9.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.994290 1 Kr dxx 29 -0.644523 1 Kr dzz + 27 -0.349768 1 Kr dyy 28 0.233377 1 Kr dyz + 18 -0.214981 1 Kr dxx + + Vector 25 Occ=0.000000D+00 E= 6.594567D-01 + MO Center= 2.4D-15, 2.3D-14, 2.6D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.732316 1 Kr dyz 22 -0.374554 1 Kr dyz + 25 0.237774 1 Kr dxy + + Vector 26 Occ=0.000000D+00 E= 6.594567D-01 + MO Center= 2.1D-14, 1.9D-14, 2.1D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.339440 1 Kr dxz 25 1.141976 1 Kr dxy + 20 -0.289608 1 Kr dxz 19 -0.246913 1 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.594567D-01 + MO Center= 2.1D-14, 4.4D-15, -2.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.321587 1 Kr dxy 26 -1.144385 1 Kr dxz + 19 -0.285748 1 Kr dxy 20 0.247434 1 Kr dxz + 28 -0.238361 1 Kr dyz + + Vector 28 Occ=0.000000D+00 E= 2.037428D+00 + MO Center= -4.2D-14, -4.2D-14, -4.2D-14, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.880852 1 Kr s 24 -1.940135 1 Kr dxx + 27 -1.940135 1 Kr dyy 29 -1.940135 1 Kr dzz + 3 -0.922820 1 Kr s 4 -0.612129 1 Kr s + 2 -0.168797 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 4.9s wall: 4.9s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 7 8 10 + overlap 1.000 1.000 0.839 0.939 0.847 1.000 0.853 0.920 0.888 0.714 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 11 13 14 15 18 16 17 19 20 + overlap 0.726 0.668 0.752 0.821 1.000 0.981 0.992 0.976 0.908 0.886 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 24 23 27 26 25 28 29 + overlap 0.977 1.000 0.905 0.775 0.887 0.762 0.952 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.92E-4 1.93E-4 1.94E-4 4.85E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.22E-2 6.40E-2 6.39E-2 6.39E-2 6.39E-2 6.39E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.45 0.46 0.46 0.46 0.46 0.46 0.12 0.0 0.0 0.0 +dft:xcrho 32 40 44 0.15 0.15 0.15 0.15 0.15 0.15 3.50E-3 0.0 0.0 0.0 +dft:tabcd 32 40 44 9.40E-2 9.60E-2 9.90E-2 9.25E-2 9.47E-2 9.93E-2 2.26E-3 0.0 0.0 0.0 +dft:ebf 32 40 44 2.40E-2 2.67E-2 3.00E-2 2.79E-2 2.84E-2 2.95E-2 6.70E-4 0.0 0.0 0.0 +dft:excf 32 40 44 5.70E-2 6.02E-2 6.30E-2 5.70E-2 6.02E-2 6.33E-2 1.44E-3 0.0 0.0 0.0 +dft:diag 9 9 9 2.00E-3 2.00E-3 2.00E-3 1.24E-3 1.24E-3 1.24E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.03E-5 3.27E-5 3.43E-5 8.58E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 7.50E-4 1.00E-3 9.71E-4 9.72E-4 9.73E-4 1.22E-4 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.75E-3 2.00E-3 3.25E-3 3.25E-3 3.25E-3 8.13E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.45 0.46 0.46 0.46 0.46 0.46 0.12 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 0.0 0.0 2.44E-3 2.51E-3 2.53E-3 4.15E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 6.00E-3 8.00E-3 7.87E-3 7.89E-3 7.89E-3 7.89E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.53 0.53 0.54 0.54 0.54 0.54 0.54 0.0 0.0 0.0 +dft:total 1 1 1 0.54 0.55 0.55 0.56 0.56 0.56 0.56 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.62D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.5s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm06-L uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F T F F F 1.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17908,12 +26700,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M06-L Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -17925,7 +26717,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17940,7 +26732,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17949,18 +26741,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-L Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -17969,122 +26755,135 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 25.1 + Time prior to 1st pass: 25.1 - Time after variat. SCF: 265.4 - Time prior to 1st pass: 265.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.6607287812 -2.75D+03 3.20D-03 1.90D-02 266.5 - d= 0,ls=0.0,diis 2 -2753.6611201988 -3.91D-04 5.20D-04 1.54D-04 267.5 - d= 0,ls=0.0,diis 3 -2753.6611348235 -1.46D-05 7.00D-05 4.87D-06 268.5 - d= 0,ls=0.0,diis 4 -2753.6611352013 -3.78D-07 8.55D-06 3.18D-08 269.6 + d= 0,ls=0.0,diis 1 -2753.6607292073 -2.75D+03 1.60D-03 4.76D-03 25.2 + 1.60D-03 4.76D-03 + d= 0,ls=0.0,diis 2 -2753.6611206063 -3.91D-04 2.60D-04 3.85D-05 25.3 + 2.60D-04 3.85D-05 + d= 0,ls=0.0,diis 3 -2753.6611348226 -1.42D-05 3.50D-05 1.22D-06 25.4 + 3.50D-05 1.22D-06 + d= 0,ls=0.0,diis 4 -2753.6611352009 -3.78D-07 4.26D-06 7.92D-09 25.5 + 4.26D-06 7.92D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.661135201301 - One electron energy = -3828.441022231980 - Coulomb energy = 1170.638965949340 - Exchange-Corr. energy = -95.859078918660 + Total DFT energy = -2753.661135200945 + One electron energy = -3828.441021481805 + Coulomb energy = 1170.638965184350 + Exchange-Corr. energy = -95.859078903490 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987236 - Total iterative time = 4.2s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-8.417633D+00 - MO Center= -1.3D-13, 9.9D-14, 5.8D-14, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-8.417633D+00 + MO Center= -9.6D-16, -9.4D-14, 8.0D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 -0.723310 1 Kr py 9 0.668743 1 Kr px - 11 -0.475520 1 Kr pz 7 0.298499 1 Kr py - 6 -0.275980 1 Kr px 8 0.196240 1 Kr pz - - Vector 9 Occ=2.000000D+00 E=-8.417633D+00 - MO Center= 4.6D-13, 2.4D-13, 2.6D-13, r^2= 9.7D-02 + 11 0.864508 1 Kr pz 10 -0.650752 1 Kr py + 8 -0.356769 1 Kr pz 7 0.268556 1 Kr py + 9 0.160189 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-8.417633D+00 + MO Center= 2.6D-13, 4.5D-13, 2.8D-13, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.856072 1 Kr px 11 0.498692 1 Kr pz - 10 0.463638 1 Kr py 6 -0.353288 1 Kr px - 8 -0.205803 1 Kr pz 7 -0.191336 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.898236D+00 - MO Center= 2.1D-14, 2.7D-14, 2.7D-14, r^2= 1.1D-01 + 10 0.821971 1 Kr py 11 0.527454 1 Kr pz + 9 0.492613 1 Kr px 7 -0.339215 1 Kr py + 8 -0.217672 1 Kr pz 6 -0.203294 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.898236D+00 + MO Center= 1.6D-14, 6.5D-15, -5.0D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.346095 1 Kr dyz 20 0.767561 1 Kr dxz - 19 0.753939 1 Kr dxy - - Vector 11 Occ=2.000000D+00 E=-3.898236D+00 - MO Center= 5.5D-15, 2.0D-14, -2.0D-15, r^2= 1.1D-01 + 18 0.845586 1 Kr dxx 20 -0.694799 1 Kr dxz + 21 -0.635377 1 Kr dyy 22 0.306512 1 Kr dyz + 19 0.263155 1 Kr dxy 23 -0.210209 1 Kr dzz + + Vector 11 Occ=1.000000D+00 E=-3.898236D+00 + MO Center= 2.7D-14, 7.5D-15, 1.7D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.474054 1 Kr dxy 22 -0.885926 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.898236D+00 - MO Center= 1.3D-14, -7.1D-15, 1.5D-14, r^2= 1.1D-01 + 20 1.452713 1 Kr dxz 22 0.736430 1 Kr dyz + 18 0.302194 1 Kr dxx 21 -0.220726 1 Kr dyy + 19 -0.160299 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.898236D+00 + MO Center= 1.4D-15, 1.7D-14, 2.7D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.539140 1 Kr dxz 22 -0.610155 1 Kr dyz - 19 -0.479299 1 Kr dxy - - Vector 13 Occ=2.000000D+00 E=-3.898236D+00 - MO Center= 2.9D-15, 1.0D-14, 2.5D-14, r^2= 1.1D-01 + 22 1.521915 1 Kr dyz 20 -0.549606 1 Kr dxz + 18 -0.340372 1 Kr dxx 21 0.175956 1 Kr dyy + 23 0.164415 1 Kr dzz + + Vector 13 Occ=1.000000D+00 E=-3.898236D+00 + MO Center= 1.2D-16, 1.0D-14, 2.4D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.982253 1 Kr dzz 21 -0.628839 1 Kr dyy - 18 -0.353414 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.898236D+00 - MO Center= 2.3D-14, 1.5D-14, 4.6D-16, r^2= 1.1D-01 + 23 0.950820 1 Kr dzz 21 -0.695888 1 Kr dyy + 18 -0.254933 1 Kr dxx 19 0.196112 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.898236D+00 + MO Center= 2.0D-14, 2.4D-14, 2.7D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.929522 1 Kr dxx 21 -0.771316 1 Kr dyy - 23 -0.158206 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-1.185336D+00 + 19 1.683026 1 Kr dxy 20 0.261157 1 Kr dxz + 21 0.151466 1 Kr dyy + + Vector 15 Occ=1.000000D+00 E=-1.185336D+00 MO Center= -1.4D-13, -1.4D-13, -1.4D-13, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648210 1 Kr s 3 0.475379 1 Kr s 5 -0.467623 1 Kr s 2 0.165560 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-5.571540D-01 - MO Center= -2.1D-13, -1.2D-13, -2.9D-13, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-5.571540D-01 + MO Center= -2.7D-13, -1.1D-13, -2.3D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.701244 1 Kr pz 12 0.479869 1 Kr px - 11 0.322723 1 Kr pz 13 0.243087 1 Kr py - 9 0.220843 1 Kr px 17 0.212738 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-5.571540D-01 - MO Center= -5.8D-14, -2.7D-14, -1.1D-14, r^2= 1.2D+00 + 12 0.663502 1 Kr px 14 0.543542 1 Kr pz + 9 0.305354 1 Kr px 11 0.250146 1 Kr pz + 13 0.213153 1 Kr py 15 0.201288 1 Kr px + 17 0.164896 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-5.571540D-01 + MO Center= 1.2D-15, -3.9D-14, -6.8D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.740583 1 Kr px 14 -0.471417 1 Kr pz - 9 0.340827 1 Kr px 15 0.224672 1 Kr px - 11 -0.216953 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-5.571540D-01 - MO Center= -2.5D-14, -1.5D-13, 5.0D-15, r^2= 1.2D+00 + 14 0.651501 1 Kr pz 12 -0.579753 1 Kr px + 11 0.299831 1 Kr pz 9 -0.266811 1 Kr px + 17 0.197647 1 Kr pz 15 -0.175881 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-5.571540D-01 + MO Center= -2.2D-14, -1.5D-13, 2.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.843567 1 Kr py 10 0.388222 1 Kr py - 14 -0.259097 1 Kr pz 16 0.255915 1 Kr py - + 13 0.845655 1 Kr py 10 0.389183 1 Kr py + 16 0.256548 1 Kr py 14 -0.247419 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 4.049441D-01 MO Center= 1.1D-11, 1.1D-11, 1.1D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -18093,68 +26892,75 @@ set dft:direct F 24 -0.757242 1 Kr dxx 27 -0.757242 1 Kr dyy 29 -0.757242 1 Kr dzz 3 -0.328870 1 Kr s 2 0.188107 1 Kr s - + Vector 20 Occ=0.000000D+00 E= 4.195615D-01 - MO Center= 6.0D-13, 5.2D-13, -9.1D-12, r^2= 3.6D+00 + MO Center= -2.4D-12, 2.8D-12, -1.9D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.267440 1 Kr pz 14 -1.101445 1 Kr pz - 11 -0.358286 1 Kr pz - + 16 0.839571 1 Kr py 15 -0.750760 1 Kr px + 13 -0.729613 1 Kr py 12 0.652434 1 Kr px + 17 -0.590722 1 Kr pz 14 0.513356 1 Kr pz + 10 -0.237334 1 Kr py 9 0.212229 1 Kr px + 11 0.166988 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 4.195615D-01 - MO Center= -2.5D-12, -1.3D-11, -8.1D-13, r^2= 3.6D+00 + MO Center= 1.1D-12, 2.9D-14, -1.3D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.245082 1 Kr py 13 -1.082015 1 Kr py - 10 -0.351966 1 Kr py 15 0.245716 1 Kr px - 12 -0.213535 1 Kr px - + 17 0.998557 1 Kr pz 14 -0.867777 1 Kr pz + 15 -0.787626 1 Kr px 12 0.684471 1 Kr px + 11 -0.282277 1 Kr pz 9 0.222650 1 Kr px + Vector 22 Occ=0.000000D+00 E= 4.195615D-01 - MO Center= -8.4D-12, 1.7D-12, -4.1D-13, r^2= 3.6D+00 + MO Center= -9.1D-12, -1.3D-11, -7.2D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.245286 1 Kr px 12 -1.082192 1 Kr px - 9 -0.352024 1 Kr px 16 -0.250071 1 Kr py - 13 0.217319 1 Kr py - + 16 0.955296 1 Kr py 13 -0.830182 1 Kr py + 15 0.658390 1 Kr px 12 -0.572162 1 Kr px + 17 0.520965 1 Kr pz 14 -0.452735 1 Kr pz + 10 -0.270048 1 Kr py 9 -0.186117 1 Kr px + Vector 23 Occ=0.000000D+00 E= 6.769894D-01 - MO Center= 2.6D-15, 2.4D-15, 4.7D-16, r^2= 1.2D+00 + MO Center= 6.4D-15, 3.3D-15, 1.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.961262 1 Kr dxx 27 -0.673028 1 Kr dyy - 25 -0.428058 1 Kr dxy 29 -0.288234 1 Kr dzz - 18 -0.208562 1 Kr dxx - + 24 0.993763 1 Kr dxx 27 -0.675943 1 Kr dyy + 29 -0.317820 1 Kr dzz 18 -0.215613 1 Kr dxx + 28 -0.155817 1 Kr dyz + Vector 24 Occ=0.000000D+00 E= 6.769894D-01 - MO Center= 6.7D-15, 2.4D-15, 4.4D-15, r^2= 1.2D+00 + MO Center= -8.5D-17, 2.6D-15, 4.2D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.642011 1 Kr dxz 28 0.636464 1 Kr dyz - 20 -0.356261 1 Kr dxz - + 29 0.962071 1 Kr dzz 27 -0.746531 1 Kr dyy + 24 -0.215540 1 Kr dxx 23 -0.208737 1 Kr dzz + 26 -0.179412 1 Kr dxz 21 0.161972 1 Kr dyy + 28 -0.152816 1 Kr dyz + Vector 25 Occ=0.000000D+00 E= 6.769894D-01 - MO Center= -3.8D-16, 1.7D-15, 4.7D-15, r^2= 1.2D+00 + MO Center= 3.1D-15, -1.6D-15, 3.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.631978 1 Kr dyz 26 -0.640279 1 Kr dxz - 22 -0.354084 1 Kr dyz 25 0.185166 1 Kr dxy - + 26 1.464642 1 Kr dxz 28 -0.760791 1 Kr dyz + 25 -0.617477 1 Kr dxy 20 -0.317778 1 Kr dxz + 22 0.165066 1 Kr dyz + Vector 26 Occ=0.000000D+00 E= 6.769894D-01 - MO Center= 5.1D-15, 5.7D-15, -4.5D-17, r^2= 1.2D+00 + MO Center= 5.8D-16, 4.9D-15, 9.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.683549 1 Kr dxy 19 -0.365274 1 Kr dxy - 24 0.269185 1 Kr dxx 29 -0.219092 1 Kr dzz - 28 -0.185548 1 Kr dyz - + 28 1.459954 1 Kr dyz 25 -0.889100 1 Kr dxy + 26 0.373413 1 Kr dxz 22 -0.316761 1 Kr dyz + 19 0.192905 1 Kr dxy + Vector 27 Occ=0.000000D+00 E= 6.769894D-01 - MO Center= -3.6D-16, 2.2D-15, 4.6D-15, r^2= 1.2D+00 + MO Center= 5.9D-15, 5.1D-15, 4.5D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.952708 1 Kr dzz 27 -0.759131 1 Kr dyy - 25 0.255023 1 Kr dxy 23 -0.206706 1 Kr dzz - 24 -0.193577 1 Kr dxx 21 0.164706 1 Kr dyy - + 25 1.393703 1 Kr dxy 26 0.893573 1 Kr dxz + 28 0.599173 1 Kr dyz 19 -0.302387 1 Kr dxy + 20 -0.193875 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 2.076463D+00 MO Center= -9.1D-14, -9.1D-14, -9.1D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -18163,22 +26969,321 @@ set dft:direct F 27 -1.953268 1 Kr dyy 29 -1.953268 1 Kr dzz 3 -0.937737 1 Kr s 4 -0.568622 1 Kr s 2 -0.162564 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-8.417633D+00 + MO Center= -1.5D-13, 1.8D-13, 1.4D-13, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.743533 1 Kr py 11 0.619690 1 Kr pz + 9 -0.509564 1 Kr px 7 -0.306845 1 Kr py + 8 -0.255737 1 Kr pz 6 0.210290 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-8.417633D+00 + MO Center= -6.3D-15, 3.1D-14, -6.9D-14, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.766391 1 Kr py 11 -0.754106 1 Kr pz + 7 -0.316278 1 Kr py 8 0.311208 1 Kr pz + 9 0.201203 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.898236D+00 + MO Center= 2.1D-14, 2.3D-14, 8.8D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.857628 1 Kr dxx 21 -0.784839 1 Kr dyy + 22 -0.469226 1 Kr dyz 20 0.176123 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.898236D+00 + MO Center= 1.6D-14, 1.8D-14, 1.8D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.456446 1 Kr dyz 20 0.577053 1 Kr dxz + 19 0.371849 1 Kr dxy 23 -0.312500 1 Kr dzz + 18 0.303126 1 Kr dxx + + Vector 12 Occ=1.000000D+00 E=-3.898236D+00 + MO Center= 1.3D-14, 2.8D-14, 8.7D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.159453 1 Kr dxy 22 -0.645697 1 Kr dyz + 23 -0.604436 1 Kr dzz 21 0.467814 1 Kr dyy + + Vector 13 Occ=1.000000D+00 E=-3.898236D+00 + MO Center= 1.3D-15, 5.8D-16, 9.8D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.210960 1 Kr dxy 23 0.646153 1 Kr dzz + 20 -0.417118 1 Kr dxz 21 -0.392467 1 Kr dyy + 18 -0.253686 1 Kr dxx 22 0.244023 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.898236D+00 + MO Center= 1.4D-14, -3.6D-15, 2.0D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.558517 1 Kr dxz 22 -0.392271 1 Kr dyz + 23 0.323690 1 Kr dzz 18 -0.283112 1 Kr dxx + + Vector 15 Occ=1.000000D+00 E=-1.185336D+00 + MO Center= -1.4D-13, -1.4D-13, -1.4D-13, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.648210 1 Kr s 3 0.475379 1 Kr s + 5 -0.467623 1 Kr s 2 0.165560 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-5.571540D-01 + MO Center= -3.0D-13, -1.3D-13, -1.9D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.722698 1 Kr px 14 0.425425 1 Kr pz + 9 0.332596 1 Kr px 13 0.278980 1 Kr py + 15 0.219246 1 Kr px 11 0.195787 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-5.571540D-01 + MO Center= 1.4D-14, -4.2D-14, -1.0D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.735867 1 Kr pz 12 -0.476474 1 Kr px + 11 0.338657 1 Kr pz 17 0.223241 1 Kr pz + 9 -0.219281 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-5.571540D-01 + MO Center= -1.2D-14, -1.2D-13, -5.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.831082 1 Kr py 10 0.382476 1 Kr py + 16 0.252127 1 Kr py 14 -0.242120 1 Kr pz + 12 -0.178292 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 4.049441D-01 + MO Center= 1.1D-11, 1.1D-11, 1.1D-11, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.641154 1 Kr s 4 1.895051 1 Kr s + 24 -0.757242 1 Kr dxx 27 -0.757242 1 Kr dyy + 29 -0.757242 1 Kr dzz 3 -0.328870 1 Kr s + 2 0.188107 1 Kr s + + Vector 20 Occ=0.000000D+00 E= 4.195615D-01 + MO Center= -7.5D-12, -1.2D-11, 7.2D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.072952 1 Kr py 13 -0.932429 1 Kr py + 15 0.679946 1 Kr px 12 -0.590895 1 Kr px + 10 -0.303308 1 Kr py 9 -0.192211 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 4.195615D-01 + MO Center= -1.1D-12, 7.4D-13, 2.5D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.053325 1 Kr px 12 -0.915372 1 Kr px + 16 -0.679971 1 Kr py 13 0.590916 1 Kr py + 9 -0.297759 1 Kr px 17 -0.213587 1 Kr pz + 10 0.192218 1 Kr py 14 0.185614 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 4.195615D-01 + MO Center= -1.9D-12, 6.0D-13, -1.1D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.252172 1 Kr pz 14 -1.088176 1 Kr pz + 11 -0.353970 1 Kr pz 15 0.213665 1 Kr px + 12 -0.185682 1 Kr px + + Vector 23 Occ=0.000000D+00 E= 6.769894D-01 + MO Center= 4.9D-15, 2.4D-15, 8.3D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.955554 1 Kr dxx 27 -0.771287 1 Kr dyy + 18 -0.207323 1 Kr dxx 29 -0.184266 1 Kr dzz + 21 0.167343 1 Kr dyy 25 -0.154029 1 Kr dxy + + Vector 24 Occ=0.000000D+00 E= 6.769894D-01 + MO Center= 1.8D-15, 3.0D-15, 7.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.991988 1 Kr dzz 27 -0.639780 1 Kr dyy + 24 -0.352209 1 Kr dxx 25 -0.240225 1 Kr dxy + 23 -0.215228 1 Kr dzz 28 0.154844 1 Kr dyz + + Vector 25 Occ=0.000000D+00 E= 6.769894D-01 + MO Center= -5.1D-16, 4.5D-15, 3.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.353062 1 Kr dyz 25 -1.087788 1 Kr dxy + 22 -0.293569 1 Kr dyz 19 0.236013 1 Kr dxy + 27 0.174727 1 Kr dyy + + Vector 26 Occ=0.000000D+00 E= 6.769894D-01 + MO Center= 5.9D-15, 5.4D-15, 5.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.173588 1 Kr dxy 28 0.946651 1 Kr dyz + 26 0.911337 1 Kr dxz 19 -0.254629 1 Kr dxy + 22 -0.205392 1 Kr dyz 20 -0.197730 1 Kr dxz + + Vector 27 Occ=0.000000D+00 E= 6.769894D-01 + MO Center= 2.8D-15, -1.5D-15, 2.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.511210 1 Kr dxz 25 -0.689120 1 Kr dxy + 28 -0.598053 1 Kr dyz 20 -0.327882 1 Kr dxz + + Vector 28 Occ=0.000000D+00 E= 2.076463D+00 + MO Center= -9.1D-14, -9.1D-14, -9.1D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.943572 1 Kr s 24 -1.953268 1 Kr dxx + 27 -1.953268 1 Kr dyy 29 -1.953268 1 Kr dzz + 3 -0.937737 1 Kr s 4 -0.568622 1 Kr s + 2 -0.162564 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 4.8s wall: 4.8s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 9 7 10 + overlap 1.000 1.000 0.935 0.863 0.853 1.000 0.818 0.935 0.770 0.752 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 10 13 12 15 16 17 18 19 21 + overlap 0.700 0.568 0.697 0.750 1.000 0.986 0.988 0.992 1.000 0.764 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 20 23 24 27 25 26 28 29 + overlap 0.669 0.890 0.978 0.957 0.992 0.925 0.973 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.98E-4 2.01E-4 2.02E-4 5.05E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.25E-2 6.40E-2 6.39E-2 6.39E-2 6.40E-2 6.40E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.45 0.46 0.46 0.46 0.46 0.46 0.11 0.0 0.0 0.0 +dft:xcrho 32 40 44 0.14 0.15 0.15 0.15 0.15 0.15 3.50E-3 0.0 0.0 0.0 +dft:tabcd 32 40 44 9.00E-2 9.35E-2 9.90E-2 9.14E-2 9.43E-2 9.89E-2 2.25E-3 0.0 0.0 0.0 +dft:ebf 32 40 44 2.50E-2 2.72E-2 3.00E-2 2.75E-2 2.84E-2 2.90E-2 6.60E-4 0.0 0.0 0.0 +dft:excf 32 40 44 5.80E-2 6.07E-2 6.40E-2 5.70E-2 6.02E-2 6.31E-2 1.43E-3 0.0 0.0 0.0 +dft:diag 9 9 9 1.00E-3 1.75E-3 2.00E-3 1.25E-3 1.25E-3 1.25E-3 1.39E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.10E-5 3.17E-5 3.34E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 1.00E-3 1.00E-3 1.00E-3 9.67E-4 9.69E-4 9.70E-4 1.21E-4 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.75E-3 4.00E-3 3.26E-3 3.26E-3 3.26E-3 8.14E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.45 0.46 0.46 0.46 0.46 0.46 0.12 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.75E-3 2.00E-3 2.45E-3 2.52E-3 2.54E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.00E-3 8.00E-3 8.00E-3 8.01E-3 8.02E-3 8.02E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.53 0.53 0.54 0.54 0.54 0.54 0.54 0.0 0.0 0.0 +dft:total 1 1 1 0.54 0.55 0.55 0.56 0.56 0.56 0.56 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.62D+02 + with a timing overhead of 1.31D-04s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm06-2x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F T F F F 1.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -18196,12 +27301,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M06-2X Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -18213,7 +27318,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18228,7 +27333,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18237,18 +27342,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-2X Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -18257,201 +27356,207 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 25.6 + Time prior to 1st pass: 25.6 - Time after variat. SCF: 270.2 - Time prior to 1st pass: 270.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.6884671141 -2.75D+03 3.84D-03 6.28D-03 271.3 - d= 0,ls=0.0,diis 2 -2753.6891576869 -6.91D-04 5.64D-04 3.43D-04 272.3 - d= 0,ls=0.0,diis 3 -2753.6891830997 -2.54D-05 5.18D-05 1.34D-06 273.3 - d= 0,ls=0.0,diis 4 -2753.6891832312 -1.32D-07 4.90D-06 1.17D-08 274.4 + d= 0,ls=0.0,diis 1 -2753.6884673258 -2.75D+03 1.92D-03 1.57D-03 25.8 + 1.92D-03 1.57D-03 + d= 0,ls=0.0,diis 2 -2753.6891578758 -6.91D-04 2.82D-04 8.59D-05 25.9 + 2.82D-04 8.59D-05 + d= 0,ls=0.0,diis 3 -2753.6891830990 -2.52D-05 2.59D-05 3.34D-07 26.0 + 2.59D-05 3.34D-07 + d= 0,ls=0.0,diis 4 -2753.6891832307 -1.32D-07 2.45D-06 2.94D-09 26.1 + 2.45D-06 2.94D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.689183231160 - One electron energy = -3828.746627064583 - Coulomb energy = 1170.955124999232 - Exchange-Corr. energy = -95.897681165810 + Total DFT energy = -2753.689183230725 + One electron energy = -3828.746629400490 + Coulomb energy = 1170.955127435340 + Exchange-Corr. energy = -95.897681265575 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987907 - Total iterative time = 4.2s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-8.417775D+00 - MO Center= -7.3D-15, -2.4D-14, -1.7D-14, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-8.417775D+00 + MO Center= -1.5D-14, -1.3D-14, -1.3D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.902195 1 Kr py 9 -0.561176 1 Kr px - 7 -0.372521 1 Kr py 11 0.259214 1 Kr pz - 6 0.231713 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-8.417775D+00 - MO Center= -4.5D-14, -2.8D-14, -3.0D-14, r^2= 9.7D-02 + 9 0.885524 1 Kr px 11 -0.607134 1 Kr pz + 6 -0.365638 1 Kr px 8 0.250689 1 Kr pz + 10 -0.208095 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-8.417775D+00 + MO Center= -3.6D-14, -3.7D-14, -3.8D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.895420 1 Kr px 11 0.463294 1 Kr pz - 10 0.423851 1 Kr py 6 -0.369724 1 Kr px - 8 -0.191297 1 Kr pz 7 -0.175010 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.897670D+00 - MO Center= 1.8D-14, 1.7D-14, 1.0D-14, r^2= 1.1D-01 + 11 0.658244 1 Kr pz 10 0.634305 1 Kr py + 9 0.600366 1 Kr px 8 -0.271793 1 Kr pz + 7 -0.261908 1 Kr py 6 -0.247894 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.897670D+00 + MO Center= 1.3D-14, -2.8D-15, 1.1D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.558553 1 Kr dxy 22 0.586763 1 Kr dyz - 20 0.443514 1 Kr dxz - - Vector 11 Occ=2.000000D+00 E=-3.897670D+00 - MO Center= 1.3D-15, 1.5D-14, 5.3D-15, r^2= 1.1D-01 + 18 0.831785 1 Kr dxx 23 -0.821464 1 Kr dzz + 22 0.384004 1 Kr dyz 20 -0.300548 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.897670D+00 + MO Center= 2.7D-15, 1.8D-14, 4.5D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.511257 1 Kr dyz 19 -0.696487 1 Kr dxy - 20 0.448926 1 Kr dxz - - Vector 12 Occ=2.000000D+00 E=-3.897670D+00 - MO Center= 8.7D-15, -4.3D-15, 1.2D-14, r^2= 1.1D-01 + 20 0.930089 1 Kr dxz 21 0.761879 1 Kr dyy + 22 0.600367 1 Kr dyz 23 -0.402815 1 Kr dzz + 18 -0.359063 1 Kr dxx + + Vector 12 Occ=1.000000D+00 E=-3.897670D+00 + MO Center= 8.2D-15, 1.0D-14, 1.4D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.603883 1 Kr dxz 22 -0.585365 1 Kr dyz - 19 -0.236463 1 Kr dxy - - Vector 13 Occ=2.000000D+00 E=-3.897670D+00 - MO Center= 1.9D-14, 4.4D-15, 4.6D-15, r^2= 1.1D-01 + 22 1.178980 1 Kr dyz 19 1.100667 1 Kr dxy + 21 -0.306114 1 Kr dyy 23 0.299487 1 Kr dzz + + Vector 13 Occ=1.000000D+00 E=-3.897670D+00 + MO Center= 2.0D-14, 4.8D-15, 1.4D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.995064 1 Kr dxx 23 -0.502092 1 Kr dzz - 21 -0.492972 1 Kr dyy - - Vector 14 Occ=2.000000D+00 E=-3.897670D+00 - MO Center= 1.6D-16, 1.4D-14, 1.4D-14, r^2= 1.1D-01 + 20 1.352756 1 Kr dxz 21 -0.558688 1 Kr dyy + 18 0.392112 1 Kr dxx 19 -0.389711 1 Kr dxy + 23 0.166576 1 Kr dzz + + Vector 14 Occ=1.000000D+00 E=-3.897670D+00 + MO Center= 2.4D-15, 1.7D-14, 4.0D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.864314 1 Kr dyy 23 -0.858945 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-1.189722D+00 - MO Center= 9.6D-14, 9.9D-14, 9.7D-14, r^2= 8.4D-01 + 19 1.267056 1 Kr dxy 22 -1.034985 1 Kr dyz + 20 0.427788 1 Kr dxz 23 -0.189609 1 Kr dzz + + Vector 15 Occ=1.000000D+00 E=-1.189722D+00 + MO Center= 9.7D-14, 9.7D-14, 9.7D-14, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649034 1 Kr s 3 0.472625 1 Kr s 5 -0.444719 1 Kr s 2 0.165402 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-5.598905D-01 - MO Center= -3.1D-13, -3.3D-13, -6.1D-13, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-5.598905D-01 + MO Center= -4.6D-13, 5.1D-14, -2.8D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.732878 1 Kr pz 13 0.372670 1 Kr py - 12 0.340796 1 Kr px 11 0.336879 1 Kr pz - 17 0.214875 1 Kr pz 10 0.171304 1 Kr py - 9 0.156652 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-5.598905D-01 - MO Center= -7.1D-14, -2.2D-13, 7.0D-14, r^2= 1.2D+00 + 12 0.760782 1 Kr px 14 0.433402 1 Kr pz + 9 0.349706 1 Kr px 15 0.223057 1 Kr px + 11 0.199220 1 Kr pz 13 -0.159715 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-5.598905D-01 + MO Center= 8.5D-15, -5.1D-13, -3.0D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.758436 1 Kr py 14 -0.446798 1 Kr pz - 10 0.348627 1 Kr py 16 0.222369 1 Kr py - 11 -0.205378 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-5.598905D-01 - MO Center= -1.7D-13, 5.9D-15, -8.7D-16, r^2= 1.2D+00 + 13 0.778916 1 Kr py 14 0.423533 1 Kr pz + 10 0.358041 1 Kr py 16 0.228373 1 Kr py + 11 0.194683 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-5.598905D-01 + MO Center= -8.9D-14, -8.2D-14, 3.3D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.811610 1 Kr px 9 0.373069 1 Kr px - 13 -0.279334 1 Kr py 15 0.237959 1 Kr px - 14 -0.235366 1 Kr pz - - Vector 19 Occ=0.000000D+00 E= 4.205571D-01 - MO Center= 2.1D-11, 2.2D-11, 2.1D-11, r^2= 2.8D+00 + 14 0.651858 1 Kr pz 12 -0.455302 1 Kr px + 13 -0.399896 1 Kr py 11 0.299637 1 Kr pz + 9 -0.209287 1 Kr px 17 0.191121 1 Kr pz + 10 -0.183819 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 4.205572D-01 + MO Center= 2.1D-11, 2.1D-11, 2.1D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.621672 1 Kr s 4 1.897617 1 Kr s 24 -0.747057 1 Kr dxx 27 -0.747057 1 Kr dyy 29 -0.747057 1 Kr dzz 3 -0.328503 1 Kr s 2 0.189236 1 Kr s - + Vector 20 Occ=0.000000D+00 E= 4.239029D-01 - MO Center= -1.1D-11, -2.4D-11, -2.2D-11, r^2= 3.6D+00 + MO Center= -1.5D-11, 4.2D-12, -1.3D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.896142 1 Kr py 17 0.805549 1 Kr pz - 13 -0.774347 1 Kr py 14 -0.696066 1 Kr pz - 15 0.411449 1 Kr px 12 -0.355528 1 Kr px - 10 -0.251556 1 Kr py 11 -0.226126 1 Kr pz - + 15 1.221861 1 Kr px 12 -1.055797 1 Kr px + 9 -0.342989 1 Kr px 16 -0.343006 1 Kr py + 13 0.296388 1 Kr py + Vector 21 Occ=0.000000D+00 E= 4.239029D-01 - MO Center= -2.8D-14, -1.5D-13, 1.8D-13, r^2= 3.6D+00 + MO Center= 4.5D-13, -5.5D-12, -2.4D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.972530 1 Kr pz 14 -0.840353 1 Kr pz - 16 -0.809796 1 Kr py 13 0.699736 1 Kr py - 11 -0.272999 1 Kr pz 10 0.227318 1 Kr py - + 17 1.239965 1 Kr pz 14 -1.071441 1 Kr pz + 11 -0.348071 1 Kr pz 16 0.288418 1 Kr py + 13 -0.249219 1 Kr py + Vector 22 Occ=0.000000D+00 E= 4.239029D-01 - MO Center= -9.3D-12, 3.1D-12, 1.3D-12, r^2= 3.6D+00 + MO Center= -5.7D-12, -1.9D-11, 4.3D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.196785 1 Kr px 12 -1.034129 1 Kr px - 16 -0.403025 1 Kr py 13 0.348250 1 Kr py - 9 -0.335950 1 Kr px 17 -0.162930 1 Kr pz - + 16 1.191818 1 Kr py 13 -1.029838 1 Kr py + 15 0.357430 1 Kr px 10 -0.334556 1 Kr py + 12 -0.308851 1 Kr px 17 -0.270337 1 Kr pz + 14 0.233595 1 Kr pz + Vector 23 Occ=0.000000D+00 E= 6.672918D-01 - MO Center= -1.4D-14, 2.2D-14, 2.4D-14, r^2= 1.2D+00 + MO Center= 4.0D-14, 1.5D-14, -9.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.437775 1 Kr dyz 26 -0.742127 1 Kr dxz - 25 -0.697930 1 Kr dxy 22 -0.312367 1 Kr dyz - 20 0.161233 1 Kr dxz 19 0.151630 1 Kr dxy - + 25 1.518565 1 Kr dxy 26 -0.887902 1 Kr dxz + 19 -0.329919 1 Kr dxy 20 0.192903 1 Kr dxz + Vector 24 Occ=0.000000D+00 E= 6.672918D-01 - MO Center= -1.1D-14, 3.5D-14, 2.1D-14, r^2= 1.2D+00 + MO Center= 4.8D-14, -1.0D-15, 2.3D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.875228 1 Kr dyy 29 -0.757941 1 Kr dzz - 26 0.562558 1 Kr dxz 25 -0.224253 1 Kr dxy - 28 0.203955 1 Kr dyz 21 -0.190150 1 Kr dyy - 23 0.164668 1 Kr dzz - + 24 0.978969 1 Kr dxx 29 -0.720995 1 Kr dzz + 27 -0.257974 1 Kr dyy 18 -0.212688 1 Kr dxx + 28 0.160769 1 Kr dyz 23 0.156641 1 Kr dzz + Vector 25 Occ=0.000000D+00 E= 6.672918D-01 - MO Center= 5.6D-14, 1.5D-14, 3.4D-14, r^2= 1.2D+00 + MO Center= 3.8D-15, 5.3D-14, 2.7D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.474890 1 Kr dxz 25 -0.543299 1 Kr dxy - 28 0.483193 1 Kr dyz 27 -0.356436 1 Kr dyy - 20 -0.320431 1 Kr dxz 29 0.267352 1 Kr dzz - + 27 0.984608 1 Kr dyy 29 -0.710072 1 Kr dzz + 24 -0.274535 1 Kr dxx 21 -0.213913 1 Kr dyy + 23 0.154268 1 Kr dzz + Vector 26 Occ=0.000000D+00 E= 6.672918D-01 - MO Center= 6.6D-14, 2.6D-14, 1.6D-14, r^2= 1.2D+00 + MO Center= 8.8D-15, 1.6D-14, 3.9D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.023302 1 Kr dxy 24 0.769613 1 Kr dxx - 28 0.480049 1 Kr dyz 29 -0.480268 1 Kr dzz - 27 -0.289345 1 Kr dyy 19 -0.222320 1 Kr dxy - 18 -0.167204 1 Kr dxx 26 0.160974 1 Kr dxz - + 26 1.371491 1 Kr dxz 28 -0.835080 1 Kr dyz + 25 0.720623 1 Kr dxy 20 -0.297967 1 Kr dxz + 22 0.181427 1 Kr dyz 19 -0.156561 1 Kr dxy + Vector 27 Occ=0.000000D+00 E= 6.672918D-01 - MO Center= 3.5D-14, 3.3D-14, 4.0D-14, r^2= 1.2D+00 + MO Center= 3.3D-14, 5.3D-14, 5.5D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.112274 1 Kr dxy 28 0.737667 1 Kr dyz - 24 -0.648872 1 Kr dxx 29 0.401936 1 Kr dzz - 27 0.246937 1 Kr dyy 19 -0.241650 1 Kr dxy - 26 0.220075 1 Kr dxz 22 -0.160264 1 Kr dyz - + 28 1.535128 1 Kr dyz 26 0.667965 1 Kr dxz + 25 0.537920 1 Kr dxy 22 -0.333518 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 2.067318D+00 MO Center= 2.7D-14, 2.7D-14, 2.7D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -18460,22 +27565,323 @@ set dft:direct F 27 -1.958051 1 Kr dyy 29 -1.958051 1 Kr dzz 3 -0.932510 1 Kr s 4 -0.564125 1 Kr s 2 -0.163752 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-8.417775D+00 + MO Center= -9.1D-15, -2.1D-14, -1.4D-14, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.933897 1 Kr py 9 -0.567204 1 Kr px + 7 -0.385611 1 Kr py 6 0.234202 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-8.417775D+00 + MO Center= -1.9D-14, -1.7D-14, -7.9D-15, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 -0.723086 1 Kr pz 9 0.684734 1 Kr px + 10 0.452054 1 Kr py 8 0.298566 1 Kr pz + 6 -0.282731 1 Kr px 7 -0.186656 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.897670D+00 + MO Center= 1.4D-14, 2.1D-14, 1.1D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.039695 1 Kr dxy 22 0.796397 1 Kr dyz + 21 0.630772 1 Kr dyy 18 -0.438987 1 Kr dxx + 23 -0.191785 1 Kr dzz + + Vector 11 Occ=1.000000D+00 E=-3.897670D+00 + MO Center= 1.2D-14, 1.4D-14, 1.0D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.023615 1 Kr dxy 21 -0.715241 1 Kr dyy + 20 0.508664 1 Kr dxz 18 0.385516 1 Kr dxx + 22 0.356392 1 Kr dyz 23 0.329725 1 Kr dzz + + Vector 12 Occ=1.000000D+00 E=-3.897670D+00 + MO Center= 1.5D-14, -8.4D-16, 1.2D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.775091 1 Kr dxz 18 0.754124 1 Kr dxx + 23 -0.754755 1 Kr dzz 19 0.236363 1 Kr dxy + 22 0.194977 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.897670D+00 + MO Center= 6.1D-15, -1.4D-15, 1.1D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.446914 1 Kr dxz 23 -0.520890 1 Kr dzz + 18 0.272987 1 Kr dxx 21 0.247903 1 Kr dyy + 19 -0.182387 1 Kr dxy 22 -0.173010 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.897670D+00 + MO Center= -6.3D-16, 1.4D-14, 2.8D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.463610 1 Kr dyz 19 -0.868032 1 Kr dxy + + Vector 15 Occ=1.000000D+00 E=-1.189722D+00 + MO Center= 9.8D-14, 9.7D-14, 9.7D-14, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.649034 1 Kr s 3 0.472625 1 Kr s + 5 -0.444719 1 Kr s 2 0.165402 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-5.598905D-01 + MO Center= -4.9D-13, -3.4D-13, -5.3D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.593827 1 Kr pz 12 0.550660 1 Kr px + 13 0.369160 1 Kr py 11 0.272962 1 Kr pz + 9 0.253120 1 Kr px 17 0.174106 1 Kr pz + 10 0.169690 1 Kr py 15 0.161450 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-5.598905D-01 + MO Center= -6.1D-14, -4.0D-14, -1.6D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.635265 1 Kr px 14 -0.621212 1 Kr pz + 9 0.292009 1 Kr px 11 -0.285550 1 Kr pz + 15 0.186256 1 Kr px 17 -0.182135 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-5.598905D-01 + MO Center= 6.9D-15, -1.6D-13, -2.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.808200 1 Kr py 10 0.371502 1 Kr py + 12 -0.292143 1 Kr px 16 0.236959 1 Kr py + 14 -0.231521 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 4.205572D-01 + MO Center= 2.1D-11, 2.1D-11, 2.1D-11, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.621672 1 Kr s 4 1.897617 1 Kr s + 24 -0.747057 1 Kr dxx 27 -0.747057 1 Kr dyy + 29 -0.747057 1 Kr dzz 3 -0.328503 1 Kr s + 2 0.189236 1 Kr s + + Vector 20 Occ=0.000000D+00 E= 4.239029D-01 + MO Center= -2.7D-11, -1.3D-11, -8.0D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.113662 1 Kr px 12 -0.962304 1 Kr px + 16 0.525130 1 Kr py 13 -0.453759 1 Kr py + 17 0.324445 1 Kr pz 9 -0.312616 1 Kr px + 14 -0.280349 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 4.239029D-01 + MO Center= 6.1D-12, -1.1D-11, -3.3D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.072094 1 Kr py 13 -0.926385 1 Kr py + 15 -0.601950 1 Kr px 12 0.520139 1 Kr px + 17 0.330967 1 Kr pz 10 -0.300948 1 Kr py + 14 -0.285985 1 Kr pz 9 0.168974 1 Kr px + + Vector 22 Occ=0.000000D+00 E= 4.239029D-01 + MO Center= 1.1D-12, 3.4D-12, -9.2D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.185945 1 Kr pz 14 -1.024762 1 Kr pz + 16 -0.442857 1 Kr py 13 0.382668 1 Kr py + 11 -0.332907 1 Kr pz + + Vector 23 Occ=0.000000D+00 E= 6.672918D-01 + MO Center= 4.5D-14, 3.2D-14, -7.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.953221 1 Kr dxx 27 -0.780532 1 Kr dyy + 18 -0.207094 1 Kr dxx 29 -0.172688 1 Kr dzz + 21 0.169576 1 Kr dyy + + Vector 24 Occ=0.000000D+00 E= 6.672918D-01 + MO Center= 6.0D-15, 2.2D-14, 5.4D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.003443 1 Kr dzz 27 -0.651219 1 Kr dyy + 24 -0.352224 1 Kr dxx 23 -0.218005 1 Kr dzz + + Vector 25 Occ=0.000000D+00 E= 6.672918D-01 + MO Center= -1.4D-15, 3.9D-14, 1.2D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.554821 1 Kr dyz 25 -0.779797 1 Kr dxy + 22 -0.337796 1 Kr dyz 26 0.290773 1 Kr dxz + 19 0.169417 1 Kr dxy + + Vector 26 Occ=0.000000D+00 E= 6.672918D-01 + MO Center= 3.3D-14, -6.8D-15, 2.4D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.269479 1 Kr dxz 25 -0.975905 1 Kr dxy + 28 -0.729977 1 Kr dyz 20 -0.275804 1 Kr dxz + 19 0.212023 1 Kr dxy 22 0.158593 1 Kr dyz + + Vector 27 Occ=0.000000D+00 E= 6.672918D-01 + MO Center= 5.0D-14, 4.9D-14, 4.6D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.243375 1 Kr dxy 26 1.187162 1 Kr dxz + 28 0.400067 1 Kr dyz 19 -0.270133 1 Kr dxy + 20 -0.257920 1 Kr dxz + + Vector 28 Occ=0.000000D+00 E= 2.067318D+00 + MO Center= 2.8D-14, 2.8D-14, 2.7D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.965060 1 Kr s 24 -1.958051 1 Kr dxx + 27 -1.958051 1 Kr dyy 29 -1.958051 1 Kr dzz + 3 -0.932510 1 Kr s 4 -0.564125 1 Kr s + 2 -0.163752 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 4.8s wall: 4.8s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 9 7 12 + overlap 1.000 1.000 0.913 1.000 0.913 1.000 0.759 0.795 0.954 0.944 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 13 14 15 16 18 17 19 20 + overlap 0.672 0.727 0.600 0.869 1.000 0.779 0.700 0.902 1.000 0.749 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 21 26 23 24 27 25 28 29 + overlap 0.830 0.600 0.805 0.809 0.804 0.704 0.690 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.91E-4 1.93E-4 1.93E-4 4.83E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.17E-2 6.30E-2 6.42E-2 6.42E-2 6.42E-2 6.42E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.45 0.46 0.46 0.46 0.46 0.46 0.11 0.0 0.0 0.0 +dft:xcrho 28 41 64 0.14 0.15 0.15 0.15 0.15 0.15 2.41E-3 0.0 0.0 0.0 +dft:tabcd 28 41 64 8.60E-2 9.25E-2 9.60E-2 8.96E-2 9.41E-2 9.69E-2 1.51E-3 0.0 0.0 0.0 +dft:ebf 28 41 64 2.70E-2 2.87E-2 3.20E-2 2.74E-2 2.84E-2 3.02E-2 4.71E-4 0.0 0.0 0.0 +dft:excf 28 41 64 5.90E-2 6.05E-2 6.10E-2 5.69E-2 6.02E-2 6.35E-2 9.93E-4 0.0 0.0 0.0 +dft:diag 9 9 9 1.00E-3 1.00E-3 1.00E-3 1.20E-3 1.20E-3 1.21E-3 1.34E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 9.99E-4 1.00E-3 1.00E-3 3.60E-5 3.74E-5 3.98E-5 9.95E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 9.62E-4 9.64E-4 9.66E-4 1.21E-4 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.50E-3 4.00E-3 3.26E-3 3.26E-3 3.26E-3 8.15E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.46 0.46 0.46 0.46 0.46 0.46 0.12 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 0.0 0.0 2.44E-3 2.51E-3 2.53E-3 4.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.25E-3 8.00E-3 7.87E-3 7.89E-3 7.90E-3 7.90E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.53 0.53 0.54 0.54 0.54 0.54 0.54 0.0 0.0 0.0 +dft:total 1 1 1 0.54 0.55 0.55 0.56 0.56 0.56 0.56 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.66D+02 + with a timing overhead of 1.33D-04s + + + Task times cpu: 0.5s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm06-hf uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F T F F F 1.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -18493,12 +27899,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M06-HF Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -18510,7 +27916,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18525,7 +27931,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18534,18 +27940,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-HF Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -18554,215 +27954,529 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 26.2 + Time prior to 1st pass: 26.2 - Time after variat. SCF: 275.0 - Time prior to 1st pass: 275.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.9816626084 -2.75D+03 6.80D-03 2.33D-02 276.1 - d= 0,ls=0.0,diis 2 -2753.9841934115 -2.53D-03 9.68D-04 9.78D-04 277.1 - d= 0,ls=0.0,diis 3 -2753.9842534587 -6.00D-05 1.64D-04 9.75D-06 278.2 - d= 0,ls=0.0,diis 4 -2753.9842550717 -1.61D-06 2.80D-05 4.08D-07 279.2 - d= 0,ls=0.0,diis 5 -2753.9842551158 -4.42D-08 1.54D-06 6.98D-10 280.2 + d= 0,ls=0.0,diis 1 -2753.9816620079 -2.75D+03 3.40D-03 5.84D-03 26.3 + 3.40D-03 5.84D-03 + d= 0,ls=0.0,diis 2 -2753.9841929431 -2.53D-03 4.84D-04 2.45D-04 26.4 + 4.84D-04 2.45D-04 + d= 0,ls=0.0,diis 3 -2753.9842534611 -6.05D-05 8.20D-05 2.44D-06 26.5 + 8.20D-05 2.44D-06 + d= 0,ls=0.0,diis 4 -2753.9842550711 -1.61D-06 1.40D-05 1.02D-07 26.7 + 1.40D-05 1.02D-07 + d= 0,ls=0.0,diis 5 -2753.9842551152 -4.41D-08 7.69D-07 1.74D-10 26.8 + 7.69D-07 1.74D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.984255115844 - One electron energy = -3829.302145401298 - Coulomb energy = 1171.527944090940 - Exchange-Corr. energy = -96.210053805486 + Total DFT energy = -2753.984255115216 + One electron energy = -3829.302144902547 + Coulomb energy = 1171.527943573385 + Exchange-Corr. energy = -96.210053786054 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999989122 - Total iterative time = 5.2s + Total iterative time = 0.6s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-8.412794D+00 - MO Center= -6.2D-15, -2.5D-14, 1.2D-14, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-8.412794D+00 + MO Center= -2.0D-15, 1.5D-15, 2.0D-15, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.974396 1 Kr py 11 -0.422999 1 Kr pz - 7 -0.402491 1 Kr py 9 0.256787 1 Kr px - 8 0.174727 1 Kr pz - - Vector 9 Occ=2.000000D+00 E=-8.412794D+00 - MO Center= -9.3D-15, 4.5D-15, 3.6D-15, r^2= 9.7D-02 + 9 0.916341 1 Kr px 11 -0.474276 1 Kr pz + 6 -0.378510 1 Kr px 10 -0.360135 1 Kr py + 8 0.195908 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-8.412794D+00 + MO Center= -3.6D-14, -3.8D-14, -4.1D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.981660 1 Kr px 6 -0.405491 1 Kr px - 10 -0.383950 1 Kr py 11 -0.288516 1 Kr pz - 7 0.158597 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.894431D+00 - MO Center= 4.3D-17, -3.8D-16, -3.0D-16, r^2= 1.1D-01 + 11 0.668488 1 Kr pz 10 0.628950 1 Kr py + 9 0.593179 1 Kr px 8 -0.276130 1 Kr pz + 7 -0.259798 1 Kr py 6 -0.245023 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.894431D+00 + MO Center= -3.5D-16, -2.7D-16, -3.3D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.715115 1 Kr dyz - - Vector 11 Occ=2.000000D+00 E=-3.894431D+00 - MO Center= -3.4D-16, -1.1D-16, 5.2D-17, r^2= 1.1D-01 + 18 0.907963 1 Kr dxx 21 -0.748275 1 Kr dyy + 20 0.283191 1 Kr dxz 22 0.263890 1 Kr dyz + 23 -0.159688 1 Kr dzz + + Vector 11 Occ=1.000000D+00 E=-3.894431D+00 + MO Center= -9.6D-18, -1.6D-16, -2.9D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.557318 1 Kr dxy 20 -0.735093 1 Kr dxz - - Vector 12 Occ=2.000000D+00 E=-3.894431D+00 - MO Center= -2.8D-16, -1.9D-16, -3.9D-16, r^2= 1.1D-01 + 23 0.876472 1 Kr dzz 20 -0.704936 1 Kr dxz + 21 -0.612386 1 Kr dyy 18 -0.264086 1 Kr dxx + 22 0.162967 1 Kr dyz + + Vector 12 Occ=1.000000D+00 E=-3.894431D+00 + MO Center= 3.0D-17, -1.8D-16, -3.3D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.553483 1 Kr dxz 19 0.728352 1 Kr dxy - 22 0.158624 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.894431D+00 - MO Center= -1.9D-16, -7.7D-17, -4.2D-16, r^2= 1.1D-01 + 22 1.557846 1 Kr dyz 20 -0.587804 1 Kr dxz + 23 -0.224027 1 Kr dzz 21 0.218295 1 Kr dyy + + Vector 13 Occ=1.000000D+00 E=-3.894431D+00 + MO Center= -4.1D-16, -2.2D-16, -4.8D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.975730 1 Kr dzz 18 -0.656030 1 Kr dxx - 21 -0.319700 1 Kr dyy - - Vector 14 Occ=2.000000D+00 E=-3.894431D+00 - MO Center= -2.3D-16, -4.0D-16, -1.0D-17, r^2= 1.1D-01 + 20 1.362880 1 Kr dxz 22 0.636952 1 Kr dyz + 19 0.469288 1 Kr dxy 23 0.380984 1 Kr dzz + 18 -0.303007 1 Kr dxx + + Vector 14 Occ=1.000000D+00 E=-3.894431D+00 + MO Center= -3.7D-16, -1.1D-16, 7.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.941630 1 Kr dyy 18 -0.747526 1 Kr dxx - 23 -0.194105 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-1.204052D+00 + 19 1.651623 1 Kr dxy 20 -0.435176 1 Kr dxz + 22 -0.201688 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-1.204052D+00 MO Center= 1.2D-13, 1.2D-13, 1.2D-13, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645312 1 Kr s 3 0.486249 1 Kr s 5 -0.444784 1 Kr s 2 0.164524 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-5.683066D-01 - MO Center= 3.5D-14, -5.9D-14, 1.9D-14, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-5.683066D-01 + MO Center= -1.7D-13, -5.0D-14, -2.9D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.808522 1 Kr py 10 0.371452 1 Kr py - 12 -0.360486 1 Kr px 16 0.221963 1 Kr py - 14 -0.170830 1 Kr pz 9 -0.165615 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-5.683066D-01 - MO Center= 4.0D-14, -2.7D-14, -2.2D-13, r^2= 1.2D+00 + 14 0.761042 1 Kr pz 12 0.461799 1 Kr px + 11 0.349639 1 Kr pz 9 0.212160 1 Kr px + 17 0.208928 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-5.683066D-01 + MO Center= -1.8D-14, 1.4D-14, 2.1D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.882797 1 Kr pz 11 0.405576 1 Kr pz - 17 0.242353 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-5.683066D-01 - MO Center= -2.9D-13, -1.3D-13, -1.8D-14, r^2= 1.2D+00 + 12 0.763987 1 Kr px 14 -0.420731 1 Kr pz + 9 0.350992 1 Kr px 13 -0.228364 1 Kr py + 15 0.209736 1 Kr px 11 -0.193293 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-5.683066D-01 + MO Center= -2.1D-14, -1.8D-13, 5.7D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.815994 1 Kr px 13 0.377714 1 Kr py - 9 0.374885 1 Kr px 15 0.224014 1 Kr px - 10 0.173530 1 Kr py - + 13 0.860403 1 Kr py 10 0.395288 1 Kr py + 14 -0.237992 1 Kr pz 16 0.236206 1 Kr py + Vector 19 Occ=0.000000D+00 E= 4.422332D-01 - MO Center= 2.4D-11, 2.3D-11, 2.4D-11, r^2= 2.8D+00 + MO Center= 2.3D-11, 2.4D-11, 2.4D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.550781 1 Kr s 4 1.907282 1 Kr s 24 -0.712359 1 Kr dxx 27 -0.712359 1 Kr dyy 29 -0.712359 1 Kr dzz 3 -0.309657 1 Kr s 2 0.192362 1 Kr s - + Vector 20 Occ=0.000000D+00 E= 4.434121D-01 - MO Center= -3.1D-12, -3.7D-12, -2.8D-11, r^2= 3.6D+00 + MO Center= 4.6D-12, -2.0D-11, -2.7D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.258047 1 Kr pz 14 -1.075478 1 Kr pz - 11 -0.349016 1 Kr pz 16 0.164085 1 Kr py - + 16 1.233739 1 Kr py 13 -1.054697 1 Kr py + 10 -0.342272 1 Kr py 15 -0.280551 1 Kr px + 12 0.239837 1 Kr px 17 0.165198 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 4.434121D-01 - MO Center= -2.4D-11, -9.4D-12, 3.9D-12, r^2= 3.6D+00 + MO Center= -6.7D-12, 2.0D-12, -2.6D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.178411 1 Kr px 12 -1.007398 1 Kr px - 16 0.452441 1 Kr py 13 -0.386782 1 Kr py - 9 -0.326922 1 Kr px 17 -0.186429 1 Kr pz - 14 0.159374 1 Kr pz - + 17 1.233096 1 Kr pz 14 -1.054147 1 Kr pz + 11 -0.342093 1 Kr pz 15 0.314356 1 Kr px + 12 -0.268736 1 Kr px + Vector 22 Occ=0.000000D+00 E= 4.434121D-01 - MO Center= 4.1D-12, -1.0D-11, 8.8D-13, r^2= 3.6D+00 + MO Center= -2.1D-11, -5.4D-12, 4.9D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.181729 1 Kr py 13 -1.010235 1 Kr py - 15 -0.470058 1 Kr px 12 0.401843 1 Kr px - 10 -0.327843 1 Kr py - + 15 1.204401 1 Kr px 12 -1.029617 1 Kr px + 9 -0.334133 1 Kr px 16 0.311822 1 Kr py + 17 -0.283364 1 Kr pz 13 -0.266570 1 Kr py + 14 0.242242 1 Kr pz + Vector 23 Occ=0.000000D+00 E= 6.659397D-01 - MO Center= 9.2D-15, 1.9D-14, 2.7D-15, r^2= 1.2D+00 + MO Center= 1.9D-14, 6.0D-15, 3.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.995997 1 Kr dyy 24 -0.678237 1 Kr dxx - 29 -0.317760 1 Kr dzz 21 -0.217788 1 Kr dyy - + 24 1.011617 1 Kr dxx 27 -0.610943 1 Kr dyy + 29 -0.400673 1 Kr dzz 18 -0.221204 1 Kr dxx + Vector 24 Occ=0.000000D+00 E= 6.659397D-01 - MO Center= 1.3D-14, 3.2D-16, 1.5D-14, r^2= 1.2D+00 + MO Center= -5.1D-16, 1.4D-14, 1.7D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.937586 1 Kr dzz 24 -0.747955 1 Kr dxx - 28 -0.343490 1 Kr dyz 23 -0.205016 1 Kr dzz - 27 -0.189630 1 Kr dyy 25 -0.173373 1 Kr dxy - 18 0.163551 1 Kr dxx - + 29 0.932497 1 Kr dzz 27 -0.813197 1 Kr dyy + 23 -0.203903 1 Kr dzz 21 0.177816 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 6.659397D-01 - MO Center= 1.4D-14, 1.3D-14, 1.6D-15, r^2= 1.2D+00 + MO Center= 7.1D-16, 4.5D-15, 1.3D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.752922 1 Kr dxy 19 -0.383300 1 Kr dxy - + 26 1.250189 1 Kr dxz 28 -1.018018 1 Kr dyz + 25 0.701900 1 Kr dxy 20 -0.273371 1 Kr dxz + 22 0.222603 1 Kr dyz 19 -0.153480 1 Kr dxy + Vector 26 Occ=0.000000D+00 E= 6.659397D-01 - MO Center= -2.8D-15, 1.3D-14, 1.8D-14, r^2= 1.2D+00 + MO Center= 1.2D-14, 1.1D-14, 7.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.689518 1 Kr dyz 22 -0.369436 1 Kr dyz - 26 -0.343179 1 Kr dxz 29 0.215119 1 Kr dzz - + 26 1.228551 1 Kr dxz 28 1.171145 1 Kr dyz + 25 -0.484808 1 Kr dxy 20 -0.268639 1 Kr dxz + 22 -0.256087 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 6.659397D-01 - MO Center= 1.7D-14, 2.8D-15, 1.2D-14, r^2= 1.2D+00 + MO Center= 1.7D-14, 1.3D-14, 7.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.723495 1 Kr dxz 20 -0.376865 1 Kr dxz - 28 0.363219 1 Kr dyz - + 25 1.545153 1 Kr dxy 28 0.831677 1 Kr dyz + 19 -0.337869 1 Kr dxy 26 -0.184344 1 Kr dxz + 22 -0.181857 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 2.060422D+00 - MO Center= 8.2D-15, 8.2D-15, 8.2D-15, r^2= 1.7D+00 + MO Center= 8.2D-15, 8.3D-15, 8.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.029716 1 Kr s 24 -1.971754 1 Kr dxx 27 -1.971754 1 Kr dyy 29 -1.971754 1 Kr dzz 3 -0.932938 1 Kr s 4 -0.531888 1 Kr s 2 -0.161759 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-8.412794D+00 + MO Center= -7.4D-15, -3.5D-14, 8.4D-15, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.043573 1 Kr py 7 -0.431066 1 Kr py + 9 0.231523 1 Kr px 11 -0.227304 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-8.412794D+00 + MO Center= -1.8D-14, -6.4D-15, -5.0D-14, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.019937 1 Kr pz 8 -0.421302 1 Kr pz + 9 0.366328 1 Kr px 6 -0.151318 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.894431D+00 + MO Center= -5.0D-16, -8.0D-17, -1.4D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.966618 1 Kr dxx 23 -0.649745 1 Kr dzz + 21 -0.316873 1 Kr dyy 19 0.189395 1 Kr dxy + + Vector 11 Occ=1.000000D+00 E=-3.894431D+00 + MO Center= -1.1D-16, -3.5D-16, -2.8D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.914096 1 Kr dyy 23 -0.725201 1 Kr dzz + 20 -0.342235 1 Kr dxz 19 0.226421 1 Kr dxy + 18 -0.188895 1 Kr dxx + + Vector 12 Occ=1.000000D+00 E=-3.894431D+00 + MO Center= -1.8D-16, -6.7D-17, 5.4D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.548359 1 Kr dxz 19 -0.596146 1 Kr dxy + 21 0.229435 1 Kr dyy 22 0.220613 1 Kr dyz + 23 -0.164887 1 Kr dzz + + Vector 13 Occ=1.000000D+00 E=-3.894431D+00 + MO Center= -2.7D-16, -3.5D-16, -2.8D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.315275 1 Kr dxy 22 1.023642 1 Kr dyz + 20 0.369540 1 Kr dxz + + Vector 14 Occ=1.000000D+00 E=-3.894431D+00 + MO Center= 1.2D-16, -2.6D-16, -2.1D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.362111 1 Kr dyz 19 -0.892743 1 Kr dxy + 20 -0.556322 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-1.204052D+00 + MO Center= 1.2D-13, 1.2D-13, 1.2D-13, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.645312 1 Kr s 3 0.486249 1 Kr s + 5 -0.444784 1 Kr s 2 0.164524 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-5.683066D-01 + MO Center= -1.7D-14, -1.4D-13, -2.9D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.803185 1 Kr pz 13 0.404718 1 Kr py + 11 0.369000 1 Kr pz 17 0.220498 1 Kr pz + 10 0.185936 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-5.683066D-01 + MO Center= -2.1D-13, -5.6D-14, 5.5D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.849067 1 Kr px 9 0.390079 1 Kr px + 13 0.238887 1 Kr py 15 0.233093 1 Kr px + 14 -0.186706 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-5.683066D-01 + MO Center= 1.6D-14, -2.0D-14, 1.7D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.769400 1 Kr py 14 -0.364520 1 Kr pz + 10 0.353479 1 Kr py 12 -0.296629 1 Kr px + 16 0.211223 1 Kr py 11 -0.167468 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 4.422332D-01 + MO Center= 2.5D-11, 2.4D-11, 2.4D-11, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.550781 1 Kr s 4 1.907282 1 Kr s + 24 -0.712359 1 Kr dxx 27 -0.712359 1 Kr dyy + 29 -0.712359 1 Kr dzz 3 -0.309657 1 Kr s + 2 0.192362 1 Kr s + + Vector 20 Occ=0.000000D+00 E= 4.434121D-01 + MO Center= -3.8D-14, 3.3D-12, -1.9D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.256617 1 Kr pz 14 -1.074255 1 Kr pz + 11 -0.348619 1 Kr pz 16 -0.221411 1 Kr py + 13 0.189279 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 4.434121D-01 + MO Center= -3.2D-11, -1.4D-11, -2.4D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.169435 1 Kr px 12 -0.999726 1 Kr px + 16 0.502857 1 Kr py 13 -0.429882 1 Kr py + 9 -0.324432 1 Kr px + + Vector 22 Occ=0.000000D+00 E= 4.434121D-01 + MO Center= 6.2D-12, -1.4D-11, -2.5D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.151617 1 Kr py 13 -0.984493 1 Kr py + 15 -0.510421 1 Kr px 12 0.436348 1 Kr px + 10 -0.319489 1 Kr py 17 0.203368 1 Kr pz + 14 -0.173855 1 Kr pz + + Vector 23 Occ=0.000000D+00 E= 6.659397D-01 + MO Center= 1.4D-14, 1.8D-15, 9.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.000302 1 Kr dxx 29 -0.667626 1 Kr dzz + 27 -0.332676 1 Kr dyy 18 -0.218729 1 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 6.659397D-01 + MO Center= 8.9D-16, 1.8D-14, 1.3D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.957329 1 Kr dyy 29 -0.764964 1 Kr dzz + 21 -0.209333 1 Kr dyy 24 -0.192365 1 Kr dxx + 23 0.167270 1 Kr dzz + + Vector 25 Occ=0.000000D+00 E= 6.659397D-01 + MO Center= 1.8D-14, 2.0D-14, 1.6D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.291769 1 Kr dxy 28 1.070625 1 Kr dyz + 26 0.543840 1 Kr dxz 19 -0.282463 1 Kr dxy + 22 -0.234107 1 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 6.659397D-01 + MO Center= -4.0D-15, 1.2D-14, 6.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.392116 1 Kr dyz 25 -0.896843 1 Kr dxy + 26 -0.584963 1 Kr dxz 22 -0.304405 1 Kr dyz + 19 0.196107 1 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.659397D-01 + MO Center= 1.4D-14, -1.6D-15, 4.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.569590 1 Kr dxz 25 -0.790741 1 Kr dxy + 20 -0.343212 1 Kr dxz 19 0.172906 1 Kr dxy + 28 0.154656 1 Kr dyz + + Vector 28 Occ=0.000000D+00 E= 2.060422D+00 + MO Center= 8.2D-15, 8.2D-15, 8.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.029716 1 Kr s 24 -1.971754 1 Kr dxx + 27 -1.971754 1 Kr dyy 29 -1.971754 1 Kr dzz + 3 -0.932938 1 Kr s 4 -0.531888 1 Kr s + 2 -0.161759 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.9s wall: 5.9s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 8 7 9 10 + overlap 1.000 1.000 0.792 0.778 0.940 1.000 0.842 0.985 0.827 0.839 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 14 13 13 15 16 17 18 19 22 + overlap 0.706 0.826 0.650 0.600 1.000 0.859 0.828 0.875 1.000 0.981 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 21 23 24 26 27 25 28 29 + overlap 0.965 0.946 0.952 0.934 0.883 0.800 0.895 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.38E-4 2.40E-4 2.41E-4 4.82E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.90E-2 6.20E-2 6.40E-2 6.44E-2 6.44E-2 6.44E-2 6.44E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.57 0.57 0.57 0.57 0.57 0.57 0.11 0.0 0.0 0.0 +dft:xcrho 35 51 80 0.18 0.19 0.19 0.18 0.19 0.19 2.40E-3 0.0 0.0 0.0 +dft:tabcd 35 51 80 0.10 0.12 0.12 0.11 0.12 0.12 1.52E-3 0.0 0.0 0.0 +dft:ebf 35 51 80 3.20E-2 3.45E-2 3.70E-2 3.43E-2 3.56E-2 3.83E-2 4.79E-4 0.0 0.0 0.0 +dft:excf 35 51 80 7.00E-2 7.70E-2 8.10E-2 7.15E-2 7.54E-2 7.96E-2 9.94E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.75E-3 3.00E-3 1.48E-3 1.49E-3 1.49E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.86E-5 4.02E-5 4.34E-5 8.68E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 1.21E-3 1.21E-3 1.21E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 4.03E-3 4.03E-3 4.03E-3 8.06E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.57 0.57 0.57 0.57 0.57 0.57 0.11 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 3.06E-3 3.13E-3 3.17E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.00E-3 7.00E-3 7.82E-3 7.84E-3 7.84E-3 7.84E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.65 0.65 0.65 0.66 0.66 0.66 0.66 0.0 0.0 0.0 +dft:total 1 1 1 0.66 0.66 0.67 0.67 0.67 0.67 0.67 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.30D+02 + with a timing overhead of 1.65D-04s + + + Task times cpu: 0.7s wall: 0.7s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm08-hx uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F T F F F 1.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -18780,12 +28494,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M08-HX Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -18797,7 +28511,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18812,7 +28526,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18821,18 +28535,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M08-HX Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -18841,149 +28549,163 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 26.9 + Time prior to 1st pass: 26.9 - Time after variat. SCF: 280.9 - Time prior to 1st pass: 280.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2752.5326907679 -2.75D+03 1.02D-02 5.94D-02 281.9 - d= 0,ls=0.0,diis 2 -2752.5362065824 -3.52D-03 1.51D-03 1.02D-03 282.8 - d= 0,ls=0.0,diis 3 -2752.5362859058 -7.93D-05 1.77D-04 1.62D-05 283.8 - d= 0,ls=0.0,diis 4 -2752.5362877316 -1.83D-06 1.68D-05 2.49D-07 284.8 - d= 0,ls=0.0,diis 5 -2752.5362877562 -2.46D-08 3.29D-06 1.55D-09 285.7 + d= 0,ls=0.0,diis 1 -2752.5326900623 -2.75D+03 5.09D-03 1.48D-02 27.0 + 5.09D-03 1.48D-02 + d= 0,ls=0.0,diis 2 -2752.5362059961 -3.52D-03 7.54D-04 2.56D-04 27.1 + 7.54D-04 2.56D-04 + d= 0,ls=0.0,diis 3 -2752.5362859084 -7.99D-05 8.84D-05 4.05D-06 27.2 + 8.84D-05 4.05D-06 + d= 0,ls=0.0,diis 4 -2752.5362877310 -1.82D-06 8.41D-06 6.21D-08 27.3 + 8.41D-06 6.21D-08 + d= 0,ls=0.0,diis 5 -2752.5362877555 -2.45D-08 1.64D-06 3.88D-10 27.4 + 1.64D-06 3.88D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2752.536287756214 - One electron energy = -3828.878962331056 - Coulomb energy = 1171.103621001241 - Exchange-Corr. energy = -94.760946426399 + Total DFT energy = -2752.536287755542 + One electron energy = -3828.878961555185 + Coulomb energy = 1171.103620194349 + Exchange-Corr. energy = -94.760946394706 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999988585 - Total iterative time = 4.9s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-8.427847D+00 - MO Center= -1.4D-13, -1.8D-13, 4.6D-14, r^2= 9.6D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-8.427847D+00 + MO Center= -1.0D-12, -1.3D-12, -6.9D-13, r^2= 9.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.815014 1 Kr pz 10 -0.631192 1 Kr py - 9 -0.369035 1 Kr px 8 -0.336585 1 Kr pz - 7 0.260670 1 Kr py 6 0.152404 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-8.427847D+00 - MO Center= -1.9D-13, 3.1D-15, -6.7D-14, r^2= 9.6D-02 + 10 0.810514 1 Kr py 9 0.614983 1 Kr px + 11 0.404599 1 Kr pz 7 -0.334727 1 Kr py + 6 -0.253976 1 Kr px 8 -0.167092 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-8.427847D+00 + MO Center= -3.4D-15, -1.1D-13, -1.3D-13, r^2= 9.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.885265 1 Kr px 10 -0.637579 1 Kr py - 6 -0.365598 1 Kr px 7 0.263308 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.879439D+00 - MO Center= 9.0D-14, -1.5D-14, 7.2D-14, r^2= 1.1D-01 + 9 0.840164 1 Kr px 11 -0.621083 1 Kr pz + 6 -0.346972 1 Kr px 10 -0.327442 1 Kr py + 8 0.256496 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.879439D+00 + MO Center= 1.3D-13, 1.9D-14, 2.1D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.694805 1 Kr dxz 19 -0.306618 1 Kr dxy - - Vector 11 Occ=2.000000D+00 E=-3.879439D+00 - MO Center= 1.0D-13, 1.1D-13, 3.2D-14, r^2= 1.1D-01 + 18 0.972380 1 Kr dxx 23 -0.535894 1 Kr dzz + 21 -0.436486 1 Kr dyy 22 0.215562 1 Kr dyz + 19 0.210034 1 Kr dxy 20 -0.187048 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.879439D+00 + MO Center= 2.5D-14, 1.2D-13, 9.8D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.682496 1 Kr dxy 20 0.311476 1 Kr dxz - 22 0.182096 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.879439D+00 - MO Center= -8.7D-15, 8.8D-14, 7.6D-14, r^2= 1.1D-01 + 21 0.825408 1 Kr dyy 22 0.733846 1 Kr dyz + 23 -0.693891 1 Kr dzz 19 0.235765 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.879439D+00 + MO Center= -2.8D-14, 4.6D-14, 9.2D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.708404 1 Kr dyz 19 -0.190935 1 Kr dxy - - Vector 13 Occ=2.000000D+00 E=-3.879439D+00 - MO Center= 3.5D-14, 1.3D-13, 4.3D-14, r^2= 1.1D-01 + 22 1.295554 1 Kr dyz 20 -0.853979 1 Kr dxz + 23 0.416324 1 Kr dzz 21 -0.298056 1 Kr dyy + + Vector 13 Occ=1.000000D+00 E=-3.879439D+00 + MO Center= 1.2D-13, 4.9D-14, 7.3D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.990502 1 Kr dyy 23 -0.524092 1 Kr dzz - 18 -0.466410 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.879439D+00 - MO Center= 1.0D-13, 5.8D-15, 9.7D-14, r^2= 1.1D-01 + 20 1.448634 1 Kr dxz 22 0.830855 1 Kr dyz + 19 -0.360681 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.879439D+00 + MO Center= 8.1D-14, 8.6D-14, 3.6D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.875846 1 Kr dxx 23 -0.845198 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-1.186424D+00 + 19 1.652347 1 Kr dxy 20 0.302434 1 Kr dxz + 23 0.209686 1 Kr dzz + + Vector 15 Occ=1.000000D+00 E=-1.186425D+00 MO Center= 5.1D-12, 5.1D-12, 5.1D-12, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.637898 1 Kr s 3 0.452737 1 Kr s 5 -0.371740 1 Kr s 2 0.161059 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-5.614810D-01 - MO Center= -1.0D-11, -1.0D-11, -1.3D-11, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-5.614810D-01 + MO Center= -1.2D-11, -9.5D-12, -1.2D-11, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.612112 1 Kr pz 13 0.464486 1 Kr py - 12 0.461673 1 Kr px 11 0.279399 1 Kr pz - 10 0.212015 1 Kr py 9 0.210731 1 Kr px - 17 0.173104 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-5.614810D-01 - MO Center= -1.2D-12, -1.6D-12, 1.8D-12, r^2= 1.2D+00 + 14 0.562215 1 Kr pz 12 0.544921 1 Kr px + 13 0.436516 1 Kr py 11 0.256623 1 Kr pz + 9 0.248729 1 Kr px 10 0.199248 1 Kr py + 17 0.158993 1 Kr pz 15 0.154103 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-5.614810D-01 + MO Center= -4.0D-13, -1.5D-13, 1.9D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.651253 1 Kr pz 13 -0.498288 1 Kr py - 12 -0.362145 1 Kr px 11 0.297265 1 Kr pz - 10 -0.227443 1 Kr py 17 0.184173 1 Kr pz - 9 -0.165301 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-5.614810D-01 - MO Center= -3.6D-13, 9.3D-14, -9.1D-14, r^2= 1.2D+00 + 14 -0.648001 1 Kr pz 12 0.615908 1 Kr px + 11 -0.295780 1 Kr pz 9 0.281131 1 Kr px + 17 -0.183254 1 Kr pz 15 0.174178 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-5.614810D-01 + MO Center= 6.9D-13, -1.9D-12, 4.7D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.677702 1 Kr px 13 -0.582694 1 Kr py - 9 0.309337 1 Kr px 10 -0.265971 1 Kr py - 15 0.191653 1 Kr px 16 -0.164785 1 Kr py - + 13 0.780194 1 Kr py 10 0.356120 1 Kr py + 12 -0.356775 1 Kr px 14 -0.259960 1 Kr pz + 16 0.220638 1 Kr py 9 -0.162850 1 Kr px + Vector 19 Occ=0.000000D+00 E= 4.220019D-01 - MO Center= 2.4D-10, 1.5D-10, 2.5D-10, r^2= 3.6D+00 + MO Center= 2.4D-10, 2.1D-10, 2.1D-10, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.831840 1 Kr pz 15 0.814527 1 Kr px - 14 -0.714520 1 Kr pz 12 -0.699649 1 Kr px - 16 0.519297 1 Kr py 13 -0.446057 1 Kr py - 11 -0.230635 1 Kr pz 9 -0.225835 1 Kr px - + 15 0.804011 1 Kr px 16 0.701041 1 Kr py + 17 0.697990 1 Kr pz 12 -0.690616 1 Kr px + 13 -0.602168 1 Kr py 14 -0.599547 1 Kr pz + 9 -0.222919 1 Kr px 10 -0.194370 1 Kr py + 11 -0.193524 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 4.220019D-01 - MO Center= 6.7D-13, -7.1D-13, -2.0D-12, r^2= 3.6D+00 + MO Center= -2.1D-11, 1.0D-11, 1.2D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.917458 1 Kr px 17 -0.884806 1 Kr pz - 12 -0.788062 1 Kr px 14 0.760015 1 Kr pz - 9 -0.254374 1 Kr px 11 0.245320 1 Kr pz - + 15 0.988189 1 Kr px 12 -0.848818 1 Kr px + 17 -0.608798 1 Kr pz 16 -0.527188 1 Kr py + 14 0.522935 1 Kr pz 13 0.452835 1 Kr py + 9 -0.273985 1 Kr px 11 0.168795 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 4.220019D-01 - MO Center= -2.1D-11, 6.9D-11, -2.4D-11, r^2= 3.6D+00 + MO Center= -7.0D-13, -3.0D-13, -1.0D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.164019 1 Kr py 13 -0.999849 1 Kr py - 17 -0.387611 1 Kr pz 15 -0.346264 1 Kr px - 14 0.332943 1 Kr pz 10 -0.322735 1 Kr py - 12 0.297428 1 Kr px - + 16 0.925038 1 Kr py 17 -0.875932 1 Kr pz + 13 -0.794574 1 Kr py 14 0.752393 1 Kr pz + 10 -0.256475 1 Kr py 11 0.242860 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 4.476520D-01 MO Center= -2.2D-10, -2.2D-10, -2.2D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -18992,72 +28714,378 @@ set dft:direct F 24 -0.791924 1 Kr dxx 27 -0.791924 1 Kr dyy 29 -0.791924 1 Kr dzz 3 -0.343838 1 Kr s 2 0.183903 1 Kr s - - Vector 23 Occ=0.000000D+00 E= 6.532555D-01 - MO Center= 1.2D-12, 9.4D-13, 8.1D-13, r^2= 1.2D+00 + + Vector 23 Occ=0.000000D+00 E= 6.532554D-01 + MO Center= 2.7D-13, 7.0D-13, 9.8D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.199590 1 Kr dxy 26 0.940345 1 Kr dxz - 28 0.660442 1 Kr dyz 24 0.339445 1 Kr dxx - 19 -0.260038 1 Kr dxy 29 -0.224084 1 Kr dzz - 20 -0.203840 1 Kr dxz - - Vector 24 Occ=0.000000D+00 E= 6.532555D-01 - MO Center= -3.0D-13, 4.5D-13, 4.2D-13, r^2= 1.2D+00 + 29 0.961311 1 Kr dzz 27 -0.671575 1 Kr dyy + 25 -0.328828 1 Kr dxy 28 0.296650 1 Kr dyz + 24 -0.289736 1 Kr dxx 23 -0.208385 1 Kr dzz + + Vector 24 Occ=0.000000D+00 E= 6.532554D-01 + MO Center= 8.0D-13, 6.7D-13, 2.7D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.570196 1 Kr dyz 25 -0.588249 1 Kr dxy - 26 -0.500588 1 Kr dxz 22 -0.340375 1 Kr dyz - - Vector 25 Occ=0.000000D+00 E= 6.532555D-01 - MO Center= 9.6D-13, 4.2D-14, 2.4D-13, r^2= 1.2D+00 + 24 0.940082 1 Kr dxx 27 -0.747552 1 Kr dyy + 26 -0.347816 1 Kr dxz 18 -0.203784 1 Kr dxx + 29 -0.192530 1 Kr dzz 28 -0.184800 1 Kr dyz + 21 0.162048 1 Kr dyy + + Vector 25 Occ=0.000000D+00 E= 6.532554D-01 + MO Center= 1.7D-14, 4.8D-13, 9.7D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.305312 1 Kr dxz 25 -1.112196 1 Kr dxy - 20 -0.282955 1 Kr dxz 19 0.241093 1 Kr dxy - 27 -0.238004 1 Kr dyy 24 0.156041 1 Kr dxx - - Vector 26 Occ=0.000000D+00 E= 6.532555D-01 - MO Center= 8.8D-13, 4.3D-13, 6.1D-13, r^2= 1.2D+00 + 28 1.433366 1 Kr dyz 25 -0.784032 1 Kr dxy + 26 0.445811 1 Kr dxz 22 -0.310714 1 Kr dyz + 29 -0.268641 1 Kr dzz 24 0.224377 1 Kr dxx + 19 0.169956 1 Kr dxy + + Vector 26 Occ=0.000000D+00 E= 6.532554D-01 + MO Center= 1.0D-12, 9.2D-13, 8.6D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.933155 1 Kr dxx 29 -0.568847 1 Kr dzz - 26 -0.460782 1 Kr dxz 28 -0.460479 1 Kr dyz - 27 -0.364308 1 Kr dyy 18 -0.202282 1 Kr dxx - 25 -0.195974 1 Kr dxy - - Vector 27 Occ=0.000000D+00 E= 6.532555D-01 - MO Center= -1.7D-13, 7.4D-13, 5.3D-13, r^2= 1.2D+00 + 25 1.353094 1 Kr dxy 26 1.017650 1 Kr dxz + 28 0.427912 1 Kr dyz 19 -0.293313 1 Kr dxy + 20 -0.220598 1 Kr dxz + + Vector 27 Occ=0.000000D+00 E= 6.532554D-01 + MO Center= 5.0D-13, -1.7D-13, 6.5D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.913895 1 Kr dyy 29 -0.805652 1 Kr dzz - 26 0.256790 1 Kr dxz 25 -0.237691 1 Kr dxy - 21 -0.198107 1 Kr dyy 23 0.174643 1 Kr dzz - + 26 1.326255 1 Kr dxz 28 -0.870137 1 Kr dyz + 25 -0.748827 1 Kr dxy 20 -0.287495 1 Kr dxz + 22 0.188621 1 Kr dyz 19 0.162325 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 2.062197D+00 - MO Center= 1.0D-14, 1.0D-14, 1.0D-14, r^2= 1.6D+00 + MO Center= 9.3D-15, 9.2D-15, 9.2D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.893445 1 Kr s 24 -1.942576 1 Kr dxx 27 -1.942576 1 Kr dyy 29 -1.942576 1 Kr dzz 3 -0.910095 1 Kr s 4 -0.624131 1 Kr s 2 -0.172859 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-8.427847D+00 + MO Center= -1.1D-14, -7.8D-14, -1.6D-13, r^2= 9.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.833668 1 Kr pz 9 -0.709757 1 Kr px + 8 -0.344289 1 Kr pz 6 0.293116 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-8.427847D+00 + MO Center= -8.5D-14, -6.8D-14, -8.4D-14, r^2= 9.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.887917 1 Kr py 9 -0.492487 1 Kr px + 11 -0.409753 1 Kr pz 7 -0.366693 1 Kr py + 6 0.203388 1 Kr px 8 0.169220 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.879439D+00 + MO Center= -2.5D-14, 8.1D-14, 3.8D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.881920 1 Kr dyy 23 -0.669783 1 Kr dzz + 20 0.440144 1 Kr dxz 22 -0.391307 1 Kr dyz + 19 -0.287023 1 Kr dxy 18 -0.212138 1 Kr dxx + + Vector 11 Occ=1.000000D+00 E=-3.879439D+00 + MO Center= 1.2D-13, 2.7D-15, 5.4D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.965751 1 Kr dxx 23 -0.652882 1 Kr dzz + 21 -0.312870 1 Kr dyy 20 0.190375 1 Kr dxz + + Vector 12 Occ=1.000000D+00 E=-3.879439D+00 + MO Center= -3.1D-14, 8.0D-14, 7.0D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.456207 1 Kr dyz 19 -0.702224 1 Kr dxy + 20 -0.473610 1 Kr dxz 21 0.209472 1 Kr dyy + + Vector 13 Occ=1.000000D+00 E=-3.879439D+00 + MO Center= 1.3D-13, 3.1D-14, 3.3D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.159677 1 Kr dxy 20 -1.132842 1 Kr dxz + 23 -0.314772 1 Kr dzz 21 0.260135 1 Kr dyy + + Vector 14 Occ=1.000000D+00 E=-3.879439D+00 + MO Center= 1.3D-13, 1.3D-13, 1.3D-13, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.111042 1 Kr dxz 19 1.018009 1 Kr dxy + 22 0.828963 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-1.186425D+00 + MO Center= 5.1D-12, 5.1D-12, 5.1D-12, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.637898 1 Kr s 3 0.452737 1 Kr s + 5 -0.371740 1 Kr s 2 0.161059 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-5.614810D-01 + MO Center= -1.2D-11, -8.5D-12, -1.3D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.583485 1 Kr pz 12 0.554748 1 Kr px + 13 0.394170 1 Kr py 11 0.266332 1 Kr pz + 9 0.253215 1 Kr px 10 0.179919 1 Kr py + 17 0.165009 1 Kr pz 15 0.156882 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-5.614810D-01 + MO Center= 1.6D-14, -1.5D-13, -2.2D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.688431 1 Kr px 14 -0.554855 1 Kr pz + 9 0.314234 1 Kr px 11 -0.253264 1 Kr pz + 15 0.194687 1 Kr px 17 -0.156912 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-5.614810D-01 + MO Center= 4.0D-13, -2.9D-12, 1.2D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.791475 1 Kr py 14 -0.394019 1 Kr pz + 10 0.361269 1 Kr py 16 0.223828 1 Kr py + 11 -0.179850 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 4.220019D-01 + MO Center= 2.4D-10, 2.1D-10, 2.3D-10, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.780389 1 Kr px 17 0.741773 1 Kr pz + 16 0.682531 1 Kr py 12 -0.670325 1 Kr px + 14 -0.637155 1 Kr pz 13 -0.586269 1 Kr py + 9 -0.216370 1 Kr px 11 -0.205663 1 Kr pz + 10 -0.189238 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 4.220019D-01 + MO Center= -3.9D-12, -1.3D-12, 3.3D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.981838 1 Kr pz 14 -0.843363 1 Kr pz + 15 -0.798285 1 Kr px 12 0.685698 1 Kr px + 11 -0.272224 1 Kr pz 9 0.221332 1 Kr px + 16 -0.154320 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 4.220019D-01 + MO Center= -1.1D-11, 1.7D-11, -6.1D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.065560 1 Kr py 13 -0.915277 1 Kr py + 15 -0.615480 1 Kr px 12 0.528674 1 Kr px + 17 -0.332938 1 Kr pz 10 -0.295436 1 Kr py + 14 0.285981 1 Kr pz 9 0.170647 1 Kr px + + Vector 22 Occ=0.000000D+00 E= 4.476520D-01 + MO Center= -2.2D-10, -2.2D-10, -2.2D-10, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.711569 1 Kr s 4 1.882486 1 Kr s + 24 -0.791924 1 Kr dxx 27 -0.791924 1 Kr dyy + 29 -0.791924 1 Kr dzz 3 -0.343838 1 Kr s + 2 0.183903 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.532554D-01 + MO Center= 1.1D-12, 8.4D-13, 1.1D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.297365 1 Kr dxz 25 0.913863 1 Kr dxy + 28 0.729066 1 Kr dyz 20 -0.281232 1 Kr dxz + 19 -0.198100 1 Kr dxy 22 -0.158041 1 Kr dyz + + Vector 24 Occ=0.000000D+00 E= 6.532554D-01 + MO Center= 6.8D-13, -6.5D-14, -2.3D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.925633 1 Kr dxx 28 0.605474 1 Kr dyz + 29 -0.482972 1 Kr dzz 27 -0.442661 1 Kr dyy + 25 -0.309047 1 Kr dxy 26 -0.287771 1 Kr dxz + 18 -0.200651 1 Kr dxx + + Vector 25 Occ=0.000000D+00 E= 6.532554D-01 + MO Center= -1.4D-13, 7.2D-13, 6.3D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.866086 1 Kr dyy 29 -0.866762 1 Kr dzz + 26 0.331915 1 Kr dxz 21 -0.187743 1 Kr dyy + 23 0.187890 1 Kr dzz + + Vector 26 Occ=0.000000D+00 E= 6.532554D-01 + MO Center= 7.8D-13, 6.1D-13, -1.7D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.466279 1 Kr dxy 26 -0.754479 1 Kr dxz + 28 -0.498651 1 Kr dyz 19 -0.317848 1 Kr dxy + 29 -0.195195 1 Kr dzz 24 0.190827 1 Kr dxx + 20 0.163550 1 Kr dxz + + Vector 27 Occ=0.000000D+00 E= 6.532554D-01 + MO Center= 1.9D-13, 5.0D-13, 1.1D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.403601 1 Kr dyz 26 -0.819490 1 Kr dxz + 24 -0.373242 1 Kr dxx 22 -0.304261 1 Kr dyz + 27 0.265672 1 Kr dyy 25 0.179872 1 Kr dxy + 20 0.177642 1 Kr dxz + + Vector 28 Occ=0.000000D+00 E= 2.062197D+00 + MO Center= 9.2D-15, 9.3D-15, 9.2D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.893445 1 Kr s 24 -1.942576 1 Kr dxx + 27 -1.942576 1 Kr dyy 29 -1.942576 1 Kr dzz + 3 -0.910095 1 Kr s 4 -0.624131 1 Kr s + 2 -0.172859 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.5s wall: 5.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 7 8 11 + overlap 1.000 1.000 0.999 0.980 0.980 1.000 0.903 0.974 0.927 0.945 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 13 14 15 16 17 18 19 20 + overlap 0.682 0.725 0.710 0.716 1.000 0.999 0.963 0.962 0.999 0.803 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 25 24 26 23 27 28 29 + overlap 0.803 1.000 0.895 0.822 0.645 0.942 0.826 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.38E-4 2.40E-4 2.41E-4 4.82E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.70E-2 6.12E-2 6.40E-2 6.42E-2 6.42E-2 6.42E-2 6.42E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.52 0.52 0.53 0.53 0.53 0.53 0.11 0.0 0.0 0.0 +dft:xcrho 40 50 55 0.18 0.19 0.20 0.19 0.19 0.19 3.54E-3 0.0 0.0 0.0 +dft:tabcd 40 50 55 0.11 0.12 0.12 0.12 0.12 0.13 2.28E-3 0.0 0.0 0.0 +dft:ebf 40 50 55 3.20E-2 3.35E-2 3.50E-2 3.45E-2 3.56E-2 3.67E-2 6.68E-4 0.0 0.0 0.0 +dft:excf 40 50 55 2.00E-2 2.35E-2 2.70E-2 2.35E-2 2.50E-2 2.60E-2 4.72E-4 0.0 0.0 0.0 +dft:diag 11 11 11 3.00E-3 3.00E-3 3.00E-3 1.49E-3 1.49E-3 1.49E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.03E-5 4.17E-5 4.39E-5 8.77E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.21E-3 1.21E-3 1.21E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 4.07E-3 4.08E-3 4.08E-3 8.15E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.52 0.52 0.53 0.53 0.53 0.53 0.11 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 3.05E-3 3.13E-3 3.16E-3 4.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.00E-3 8.00E-3 8.04E-3 8.06E-3 8.06E-3 8.06E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.59 0.60 0.61 0.61 0.61 0.61 0.61 0.0 0.0 0.0 +dft:total 1 1 1 0.61 0.61 0.62 0.63 0.63 0.63 0.63 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.30D-04s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm08-so uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F T F F F 1.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -19075,12 +29103,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M08-SO Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -19092,7 +29120,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19107,7 +29135,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19116,18 +29144,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M08-SO Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -19136,152 +29158,166 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 27.5 + Time prior to 1st pass: 27.5 - Time after variat. SCF: 286.4 - Time prior to 1st pass: 286.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2752.7628942846 -2.75D+03 9.95D-03 5.08D-02 287.4 - d= 0,ls=0.0,diis 2 -2752.7665100875 -3.62D-03 1.53D-03 1.08D-03 288.3 - d= 0,ls=0.0,diis 3 -2752.7665990869 -8.90D-05 1.63D-04 1.36D-05 289.3 - d= 0,ls=0.0,diis 4 -2752.7666007297 -1.64D-06 1.69D-05 2.17D-07 290.3 - d= 0,ls=0.0,diis 5 -2752.7666007533 -2.36D-08 3.37D-06 1.57D-09 291.3 + d= 0,ls=0.0,diis 1 -2752.7628936937 -2.75D+03 4.97D-03 1.27D-02 27.6 + 4.97D-03 1.27D-02 + d= 0,ls=0.0,diis 2 -2752.7665096054 -3.62D-03 7.65D-04 2.70D-04 27.7 + 7.65D-04 2.70D-04 + d= 0,ls=0.0,diis 3 -2752.7665990889 -8.95D-05 8.12D-05 3.40D-06 27.8 + 8.12D-05 3.40D-06 + d= 0,ls=0.0,diis 4 -2752.7666007291 -1.64D-06 8.45D-06 5.41D-08 27.9 + 8.45D-06 5.41D-08 + d= 0,ls=0.0,diis 5 -2752.7666007527 -2.35D-08 1.68D-06 3.93D-10 28.0 + 1.68D-06 3.93D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2752.766600753300 - One electron energy = -3828.849548527968 - Coulomb energy = 1171.071083300605 - Exchange-Corr. energy = -94.988135525937 + Total DFT energy = -2752.766600752674 + One electron energy = -3828.849547947926 + Coulomb energy = 1171.071082697575 + Exchange-Corr. energy = -94.988135502322 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999988748 - Total iterative time = 4.9s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-8.444127D+00 - MO Center= 2.7D-13, -1.9D-14, 2.9D-13, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-8.444127D+00 + MO Center= -2.0D-13, 6.4D-13, 3.0D-13, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.830015 1 Kr py 11 -0.547776 1 Kr pz - 9 -0.457183 1 Kr px 7 -0.342761 1 Kr py - 8 0.226208 1 Kr pz 6 0.188798 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-8.444127D+00 - MO Center= 1.8D-12, 1.9D-12, 1.4D-12, r^2= 9.7D-02 + 10 0.845461 1 Kr py 9 -0.652092 1 Kr px + 7 -0.349140 1 Kr py 6 0.269287 1 Kr px + 11 0.240774 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-8.444127D+00 + MO Center= 2.1D-12, 1.3D-12, 1.5D-12, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.702521 1 Kr py 9 0.670475 1 Kr px - 11 0.504902 1 Kr pz 7 -0.290112 1 Kr py - 6 -0.276878 1 Kr px 8 -0.208504 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.889464D+00 - MO Center= -8.6D-14, -2.3D-13, -2.3D-13, r^2= 1.1D-01 + 9 0.807822 1 Kr px 11 0.579291 1 Kr pz + 10 0.458089 1 Kr py 6 -0.333597 1 Kr px + 8 -0.239223 1 Kr pz 7 -0.189171 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.889464D+00 + MO Center= -2.7D-13, -2.2D-13, -2.2D-13, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.652282 1 Kr dyz 19 0.396882 1 Kr dxy - 20 0.281967 1 Kr dxz - - Vector 11 Occ=2.000000D+00 E=-3.889464D+00 - MO Center= -1.7D-13, 2.9D-14, -2.0D-13, r^2= 1.1D-01 + 22 1.033649 1 Kr dyz 20 0.975704 1 Kr dxz + 19 0.821181 1 Kr dxy 18 0.271819 1 Kr dxx + 23 -0.252919 1 Kr dzz + + Vector 11 Occ=1.000000D+00 E=-3.889464D+00 + MO Center= -1.3D-13, -4.6D-14, -2.8D-13, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.697974 1 Kr dxz 22 -0.276141 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.889464D+00 - MO Center= -1.5D-13, -2.0D-13, 3.3D-14, r^2= 1.1D-01 + 23 0.910226 1 Kr dzz 18 -0.691170 1 Kr dxx + 22 0.383681 1 Kr dyz 20 0.280759 1 Kr dxz + 21 -0.219056 1 Kr dyy 19 0.191633 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.889464D+00 + MO Center= -9.5D-14, -2.2D-13, 2.4D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.673722 1 Kr dxy 22 -0.400788 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.889464D+00 - MO Center= -2.4D-13, -1.8D-14, -1.0D-13, r^2= 1.1D-01 + 21 0.920888 1 Kr dyy 18 -0.641171 1 Kr dxx + 19 0.399994 1 Kr dxy 22 -0.294374 1 Kr dyz + 23 -0.279717 1 Kr dzz 20 0.223116 1 Kr dxz + + Vector 13 Occ=1.000000D+00 E=-3.889464D+00 + MO Center= -2.9D-14, -4.2D-14, -2.4D-13, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.976048 1 Kr dxx 23 -0.653552 1 Kr dzz - 21 -0.322496 1 Kr dyy - - Vector 14 Occ=2.000000D+00 E=-3.889464D+00 - MO Center= 9.4D-15, -2.2D-13, -1.3D-13, r^2= 1.1D-01 + 22 -1.199223 1 Kr dyz 20 1.167187 1 Kr dxz + 21 -0.232224 1 Kr dyy + + Vector 14 Occ=1.000000D+00 E=-3.889464D+00 + MO Center= -1.1D-13, -1.0D-13, 7.3D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.938633 1 Kr dyy 23 -0.747140 1 Kr dzz - 18 -0.191493 1 Kr dxx - - Vector 15 Occ=2.000000D+00 E=-1.202257D+00 + 19 1.446286 1 Kr dxy 20 -0.726814 1 Kr dxz + 22 -0.480370 1 Kr dyz 21 -0.200224 1 Kr dyy + + Vector 15 Occ=1.000000D+00 E=-1.202257D+00 MO Center= -8.3D-12, -8.3D-12, -8.3D-12, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635669 1 Kr s 3 0.449539 1 Kr s 5 -0.376421 1 Kr s 2 0.161567 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-5.714202D-01 - MO Center= -8.1D-13, 1.4D-13, 1.6D-12, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-5.714202D-01 + MO Center= 2.5D-13, 2.5D-13, 2.5D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.698827 1 Kr pz 12 -0.560936 1 Kr px - 11 0.319351 1 Kr pz 9 -0.256337 1 Kr px - 17 0.195878 1 Kr pz 15 -0.157228 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-5.714202D-01 - MO Center= 1.1D-12, -1.0D-12, 8.2D-13, r^2= 1.2D+00 + 13 0.713204 1 Kr py 14 -0.503759 1 Kr pz + 10 0.325921 1 Kr py 11 -0.230208 1 Kr pz + 12 -0.209591 1 Kr px 16 0.199908 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-5.714202D-01 + MO Center= -1.6D-12, 8.4D-13, 1.8D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.701542 1 Kr py 12 -0.464079 1 Kr px - 10 0.320591 1 Kr py 14 -0.314374 1 Kr pz - 9 -0.212075 1 Kr px 16 0.196639 1 Kr py - - Vector 18 Occ=2.000000D+00 E=-5.714202D-01 - MO Center= 2.0D-11, 2.1D-11, 1.7D-11, r^2= 1.2D+00 + 12 0.661112 1 Kr px 14 -0.570692 1 Kr pz + 9 0.302115 1 Kr px 11 -0.260795 1 Kr pz + 13 -0.208815 1 Kr py 15 0.185306 1 Kr px + 17 -0.159962 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-5.714202D-01 + MO Center= 2.1D-11, 1.9D-11, 1.8D-11, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.557537 1 Kr py 12 0.525684 1 Kr px - 14 0.468157 1 Kr pz 10 0.254784 1 Kr py - 9 0.240227 1 Kr px 11 0.213939 1 Kr pz - 16 0.156275 1 Kr py - + 12 0.570408 1 Kr px 13 0.504081 1 Kr py + 14 0.476340 1 Kr pz 9 0.260665 1 Kr px + 10 0.230355 1 Kr py 11 0.217678 1 Kr pz + 15 0.159882 1 Kr px + Vector 19 Occ=0.000000D+00 E= 4.309535D-01 - MO Center= -3.6D-11, 8.9D-12, 2.6D-11, r^2= 3.6D+00 + MO Center= 2.3D-11, -6.1D-11, 3.0D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.045655 1 Kr px 12 -0.896888 1 Kr px - 17 -0.697981 1 Kr pz 14 0.598679 1 Kr pz - 9 -0.289683 1 Kr px 16 -0.213135 1 Kr py - 11 0.193365 1 Kr pz 13 0.182812 1 Kr py - + 16 1.105572 1 Kr py 13 -0.948281 1 Kr py + 17 -0.505352 1 Kr pz 14 0.433456 1 Kr pz + 15 -0.385134 1 Kr px 12 0.330341 1 Kr px + 10 -0.306282 1 Kr py + Vector 20 Occ=0.000000D+00 E= 4.309535D-01 - MO Center= -3.4D-11, 8.2D-11, -7.7D-11, r^2= 3.6D+00 + MO Center= 2.8D-11, -1.8D-12, -2.6D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.876345 1 Kr py 17 -0.842931 1 Kr pz - 13 -0.751667 1 Kr py 14 0.723006 1 Kr pz - 15 -0.384037 1 Kr px 12 0.329400 1 Kr px - 10 -0.242778 1 Kr py 11 0.233521 1 Kr pz - + 17 -0.904483 1 Kr pz 15 0.892991 1 Kr px + 14 0.775801 1 Kr pz 12 -0.765944 1 Kr px + 11 0.250573 1 Kr pz 9 -0.247389 1 Kr px + Vector 21 Occ=0.000000D+00 E= 4.309535D-01 - MO Center= -3.5D-10, -5.2D-10, -3.7D-10, r^2= 3.6D+00 + MO Center= -4.8D-10, -3.6D-10, -4.3D-10, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.901438 1 Kr py 13 -0.773190 1 Kr py - 17 0.654437 1 Kr pz 15 0.620580 1 Kr px - 14 -0.561330 1 Kr pz 12 -0.532290 1 Kr px - 10 -0.249730 1 Kr py 11 -0.181302 1 Kr pz - 9 -0.171922 1 Kr px - + 15 0.824765 1 Kr px 17 0.743322 1 Kr pz + 12 -0.707425 1 Kr px 14 -0.637569 1 Kr pz + 16 0.627083 1 Kr py 13 -0.537867 1 Kr py + 9 -0.228489 1 Kr px 11 -0.205926 1 Kr pz + 10 -0.173724 1 Kr py + Vector 22 Occ=0.000000D+00 E= 4.525976D-01 MO Center= 4.2D-10, 4.2D-10, 4.2D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -19290,74 +29326,380 @@ set dft:direct F 24 -0.794567 1 Kr dxx 27 -0.794567 1 Kr dyy 29 -0.794567 1 Kr dzz 3 -0.344815 1 Kr s 2 0.184160 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.586446D-01 - MO Center= -1.5D-13, 6.7D-14, -2.2D-14, r^2= 1.2D+00 + MO Center= 5.1D-13, -4.8D-13, -7.3D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.989856 1 Kr dxy 28 -0.919179 1 Kr dyz - 24 -0.600356 1 Kr dxx 29 0.475013 1 Kr dzz - 26 0.297646 1 Kr dxz 19 -0.215184 1 Kr dxy - 22 0.199820 1 Kr dyz - + 28 1.299198 1 Kr dyz 25 -0.722022 1 Kr dxy + 29 -0.542165 1 Kr dzz 22 -0.282432 1 Kr dyz + 27 0.281262 1 Kr dyy 24 0.260904 1 Kr dxx + 26 -0.159289 1 Kr dxz 19 0.156960 1 Kr dxy + Vector 24 Occ=0.000000D+00 E= 6.586446D-01 - MO Center= -1.9D-12, -2.1D-12, -2.1D-12, r^2= 1.2D+00 + MO Center= -1.1D-12, -1.7D-12, -1.3D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.178818 1 Kr dyz 26 1.051612 1 Kr dxz - 25 0.781959 1 Kr dxy 22 -0.256263 1 Kr dyz - 20 -0.228610 1 Kr dxz 19 -0.169990 1 Kr dxy - + 27 0.831149 1 Kr dyy 28 -0.735427 1 Kr dyz + 26 -0.611592 1 Kr dxz 29 -0.579632 1 Kr dzz + 24 -0.251516 1 Kr dxx 21 -0.180683 1 Kr dyy + 22 0.159874 1 Kr dyz + Vector 25 Occ=0.000000D+00 E= 6.586446D-01 - MO Center= -1.8D-12, -1.3D-13, -1.3D-12, r^2= 1.2D+00 + MO Center= -1.6D-12, -2.0D-12, -1.5D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.301829 1 Kr dxz 25 -0.850063 1 Kr dxy - 28 -0.544146 1 Kr dyz 27 -0.363460 1 Kr dyy - 20 -0.283004 1 Kr dxz 29 0.223790 1 Kr dzz - 19 0.184795 1 Kr dxy - + 25 1.170759 1 Kr dxy 28 0.866642 1 Kr dyz + 24 -0.514064 1 Kr dxx 26 0.390420 1 Kr dxz + 27 0.368716 1 Kr dyy 19 -0.254511 1 Kr dxy + 22 -0.188399 1 Kr dyz + Vector 26 Occ=0.000000D+00 E= 6.586446D-01 - MO Center= -1.1D-12, -1.5D-12, -1.8D-12, r^2= 1.2D+00 + MO Center= -2.3D-12, -1.4D-12, -1.0D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.764027 1 Kr dyz 29 0.763858 1 Kr dzz - 25 -0.660749 1 Kr dxy 24 -0.630769 1 Kr dxx - 26 -0.313688 1 Kr dxz 22 -0.166092 1 Kr dyz - 23 -0.166055 1 Kr dzz - + 25 0.973510 1 Kr dxy 24 0.795110 1 Kr dxx + 29 -0.590946 1 Kr dzz 26 0.319699 1 Kr dxz + 19 -0.211631 1 Kr dxy 27 -0.204164 1 Kr dyy + 18 -0.172849 1 Kr dxx + Vector 27 Occ=0.000000D+00 E= 6.586446D-01 - MO Center= -1.8D-13, -1.5D-12, 3.2D-14, r^2= 1.2D+00 + MO Center= -6.2D-13, 4.3D-13, -5.4D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.932898 1 Kr dyy 25 -0.605291 1 Kr dxy - 24 -0.510755 1 Kr dxx 29 -0.422143 1 Kr dzz - 26 0.359457 1 Kr dxz 21 -0.202802 1 Kr dyy - + 26 1.569330 1 Kr dxz 25 -0.505243 1 Kr dxy + 20 -0.341156 1 Kr dxz 28 -0.341019 1 Kr dyz + 27 0.302322 1 Kr dyy 29 -0.196696 1 Kr dzz + Vector 28 Occ=0.000000D+00 E= 2.088103D+00 - MO Center= 6.9D-14, 6.9D-14, 6.9D-14, r^2= 1.6D+00 + MO Center= 7.0D-14, 7.0D-14, 7.0D-14, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.888137 1 Kr s 24 -1.941182 1 Kr dxx 27 -1.941182 1 Kr dyy 29 -1.941182 1 Kr dzz 3 -0.912751 1 Kr s 4 -0.626406 1 Kr s 2 -0.173040 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-8.444127D+00 + MO Center= 1.1D-13, 2.2D-13, 1.8D-13, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.812161 1 Kr px 10 -0.719366 1 Kr py + 6 -0.335389 1 Kr px 7 0.297068 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-8.444127D+00 + MO Center= 1.6D-12, 1.5D-12, 2.0D-12, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.741028 1 Kr pz 9 0.604002 1 Kr px + 10 0.532973 1 Kr py 8 -0.306013 1 Kr pz + 6 -0.249427 1 Kr px 7 -0.220095 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.889464D+00 + MO Center= -2.9D-13, -6.5D-14, -1.4D-13, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.893929 1 Kr dxx 23 -0.632693 1 Kr dzz + 20 0.494514 1 Kr dxz 19 0.415311 1 Kr dxy + 21 -0.261236 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.889464D+00 + MO Center= -1.6D-13, -2.8D-13, -2.5D-13, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.338204 1 Kr dyz 20 0.841266 1 Kr dxz + 19 0.432361 1 Kr dxy 18 -0.303726 1 Kr dxx + 21 0.199255 1 Kr dyy + + Vector 12 Occ=1.000000D+00 E=-3.889464D+00 + MO Center= -3.4D-14, -1.9D-13, -2.1D-13, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.885073 1 Kr dyy 23 -0.759162 1 Kr dzz + 20 -0.390503 1 Kr dxz 19 -0.231662 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.889464D+00 + MO Center= -3.3D-15, -1.5D-13, 5.2D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.179124 1 Kr dxy 22 -0.957008 1 Kr dyz + 20 0.575970 1 Kr dxz 21 0.294574 1 Kr dyy + 18 -0.282313 1 Kr dxx + + Vector 14 Occ=1.000000D+00 E=-3.889464D+00 + MO Center= -1.4D-13, 4.2D-14, -4.0D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.238822 1 Kr dxz 19 -1.080633 1 Kr dxy + 22 -0.481376 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-1.202257D+00 + MO Center= -8.3D-12, -8.3D-12, -8.3D-12, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.635669 1 Kr s 3 0.449539 1 Kr s + 5 -0.376421 1 Kr s 2 0.161567 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-5.714202D-01 + MO Center= -1.3D-12, 2.6D-12, -1.4D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.744588 1 Kr py 12 -0.485684 1 Kr px + 10 0.340262 1 Kr py 9 -0.221948 1 Kr px + 16 0.208704 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-5.714202D-01 + MO Center= 1.8D-13, 2.2D-13, 3.5D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.714900 1 Kr pz 12 -0.502735 1 Kr px + 11 0.326695 1 Kr pz 9 -0.229740 1 Kr px + 13 -0.206247 1 Kr py 17 0.200383 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-5.714202D-01 + MO Center= 2.1D-11, 1.7D-11, 2.0D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.563676 1 Kr px 14 0.528412 1 Kr pz + 13 0.457617 1 Kr py 9 0.257589 1 Kr px + 11 0.241474 1 Kr pz 10 0.209122 1 Kr py + 15 0.157996 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 4.309535D-01 + MO Center= 2.6D-11, -6.6D-11, 3.0D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.110910 1 Kr py 13 -0.952860 1 Kr py + 17 -0.475663 1 Kr pz 14 0.407990 1 Kr pz + 15 -0.406966 1 Kr px 12 0.349067 1 Kr px + 10 -0.307761 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 4.309535D-01 + MO Center= 1.7D-11, 3.1D-13, -1.4D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.904185 1 Kr pz 15 0.897235 1 Kr px + 14 0.775546 1 Kr pz 12 -0.769584 1 Kr px + 11 0.250491 1 Kr pz 9 -0.248565 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 4.309535D-01 + MO Center= -4.7D-10, -3.6D-10, -4.4D-10, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.809535 1 Kr px 17 0.763015 1 Kr pz + 12 -0.694362 1 Kr px 14 -0.654460 1 Kr pz + 16 0.623265 1 Kr py 13 -0.534592 1 Kr py + 9 -0.224269 1 Kr px 11 -0.211382 1 Kr pz + 10 -0.172666 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 4.525976D-01 + MO Center= 4.2D-10, 4.2D-10, 4.2D-10, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.716169 1 Kr s 4 1.882831 1 Kr s + 24 -0.794567 1 Kr dxx 27 -0.794567 1 Kr dyy + 29 -0.794567 1 Kr dzz 3 -0.344815 1 Kr s + 2 0.184160 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.586446D-01 + MO Center= -1.5D-12, -2.5D-12, -1.3D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.046010 1 Kr dxy 28 0.740588 1 Kr dyz + 27 0.659006 1 Kr dyy 29 -0.515593 1 Kr dzz + 19 -0.227392 1 Kr dxy 26 0.181258 1 Kr dxz + 22 -0.160996 1 Kr dyz + + Vector 24 Occ=0.000000D+00 E= 6.586446D-01 + MO Center= -1.4D-12, -1.6D-12, -2.0D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.993875 1 Kr dyz 29 0.672533 1 Kr dzz + 24 -0.649252 1 Kr dxx 26 0.547306 1 Kr dxz + 25 -0.284212 1 Kr dxy 22 -0.216058 1 Kr dyz + + Vector 25 Occ=0.000000D+00 E= 6.586446D-01 + MO Center= -2.4D-12, -1.3D-12, -1.3D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.995066 1 Kr dxz 24 0.646915 1 Kr dxx + 27 -0.647595 1 Kr dyy 25 0.526676 1 Kr dxy + 28 0.416588 1 Kr dyz 20 -0.216317 1 Kr dxz + + Vector 26 Occ=0.000000D+00 E= 6.586446D-01 + MO Center= 2.3D-14, -1.2D-13, 1.6D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.287006 1 Kr dxy 28 -0.623742 1 Kr dyz + 29 0.562818 1 Kr dzz 26 -0.342754 1 Kr dxz + 24 -0.311566 1 Kr dxx 19 -0.279782 1 Kr dxy + 27 -0.251252 1 Kr dyy + + Vector 27 Occ=0.000000D+00 E= 6.586446D-01 + MO Center= 6.0D-14, 2.5D-13, -6.0D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.294918 1 Kr dxz 28 -1.008955 1 Kr dyz + 27 0.348728 1 Kr dyy 24 -0.285098 1 Kr dxx + 20 -0.281502 1 Kr dxz 22 0.219336 1 Kr dyz + + Vector 28 Occ=0.000000D+00 E= 2.088103D+00 + MO Center= 7.0D-14, 7.1D-14, 7.0D-14, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.888137 1 Kr s 24 -1.941182 1 Kr dxx + 27 -1.941182 1 Kr dyy 29 -1.941182 1 Kr dzz + 3 -0.912751 1 Kr s 4 -0.626406 1 Kr s + 2 -0.173040 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.5s wall: 5.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 11 + overlap 1.000 1.000 0.995 0.998 0.993 1.000 0.989 0.979 0.969 0.785 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 14 14 15 16 17 18 19 20 + overlap 0.674 0.674 0.622 0.774 1.000 0.864 0.865 0.997 1.000 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 26 25 23 25 27 28 29 + overlap 1.000 1.000 0.834 0.719 0.777 0.662 0.872 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.39E-4 2.42E-4 2.43E-4 4.86E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.22E-2 6.40E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.52 0.52 0.53 0.53 0.53 0.53 0.11 0.0 0.0 0.0 +dft:xcrho 40 50 55 0.18 0.19 0.20 0.19 0.19 0.20 3.62E-3 0.0 0.0 0.0 +dft:tabcd 40 50 55 0.12 0.12 0.12 0.12 0.12 0.12 2.25E-3 0.0 0.0 0.0 +dft:ebf 40 50 55 3.20E-2 3.42E-2 3.50E-2 3.47E-2 3.56E-2 3.75E-2 6.82E-4 0.0 0.0 0.0 +dft:excf 40 50 55 2.10E-2 2.30E-2 2.60E-2 2.35E-2 2.49E-2 2.67E-2 4.85E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.75E-3 2.00E-3 1.73E-3 1.73E-3 1.73E-3 1.58E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.92E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.22E-3 1.22E-3 1.22E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 4.07E-3 4.07E-3 4.08E-3 8.15E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.52 0.52 0.53 0.53 0.53 0.53 0.11 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.00E-3 4.00E-3 3.06E-3 3.14E-3 3.17E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.50E-3 9.00E-3 8.18E-3 8.20E-3 8.20E-3 8.20E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.60 0.60 0.61 0.61 0.61 0.61 0.61 0.0 0.0 0.0 +dft:total 1 1 1 0.61 0.62 0.62 0.63 0.63 0.63 0.63 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 9.78D-05s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm11 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F T F F F 1.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -19375,12 +29717,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M11 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -19392,7 +29734,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19407,7 +29749,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19416,18 +29758,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -19436,150 +29772,159 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 28.1 + Time prior to 1st pass: 28.1 - Time after variat. SCF: 291.9 - Time prior to 1st pass: 291.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.4186071486 -2.75D+03 6.94D-03 2.20D-02 292.9 - d= 0,ls=0.0,diis 2 -2753.4210760418 -2.47D-03 1.02D-03 9.60D-04 293.9 - d= 0,ls=0.0,diis 3 -2753.4211327415 -5.67D-05 1.63D-04 1.00D-05 294.8 - d= 0,ls=0.0,diis 4 -2753.4211341945 -1.45D-06 2.85D-05 3.89D-07 295.8 - d= 0,ls=0.0,diis 5 -2753.4211342311 -3.66D-08 1.26D-06 6.56D-10 296.8 + d= 0,ls=0.0,diis 1 -2753.4186062852 -2.75D+03 3.47D-03 5.50D-03 28.2 + 3.47D-03 5.50D-03 + d= 0,ls=0.0,diis 2 -2753.4210753654 -2.47D-03 5.09D-04 2.40D-04 28.3 + 5.09D-04 2.40D-04 + d= 0,ls=0.0,diis 3 -2753.4211327448 -5.74D-05 8.12D-05 2.50D-06 28.4 + 8.12D-05 2.50D-06 + d= 0,ls=0.0,diis 4 -2753.4211341938 -1.45D-06 1.43D-05 9.71D-08 28.5 + 1.43D-05 9.71D-08 + d= 0,ls=0.0,diis 5 -2753.4211342304 -3.65D-08 6.31D-07 1.64D-10 28.6 + 6.31D-07 1.64D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.421134231075 - One electron energy = -3829.255573693958 - Coulomb energy = 1171.479134265062 - Exchange-Corr. energy = -95.644694802179 + Total DFT energy = -2753.421134230375 + One electron energy = -3829.255572816551 + Coulomb energy = 1171.479133353480 + Exchange-Corr. energy = -95.644694767304 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999989103 - Total iterative time = 4.9s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-8.425262D+00 - MO Center= -1.7D-14, 4.5D-14, -3.4D-14, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-8.425262D+00 + MO Center= -2.1D-14, 8.9D-14, -8.9D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.847970 1 Kr py 11 -0.619537 1 Kr pz - 7 -0.350486 1 Kr py 9 -0.302427 1 Kr px - 8 0.256069 1 Kr pz - - Vector 9 Occ=2.000000D+00 E=-8.425262D+00 - MO Center= 9.9D-15, -3.1D-15, -9.1D-15, r^2= 9.7D-02 + 10 0.768892 1 Kr py 11 -0.757427 1 Kr pz + 7 -0.317801 1 Kr py 8 0.313062 1 Kr pz + 9 -0.171614 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-8.425262D+00 + MO Center= 3.4D-14, -1.5D-14, -2.3D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.842184 1 Kr px 11 -0.670242 1 Kr pz - 6 -0.348094 1 Kr px 8 0.277027 1 Kr pz - 10 -0.189323 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.896381D+00 - MO Center= -1.1D-15, 1.1D-14, 1.4D-14, r^2= 1.1D-01 + 9 0.866139 1 Kr px 11 -0.561172 1 Kr pz + 6 -0.357996 1 Kr px 10 -0.359485 1 Kr py + 8 0.231946 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.896381D+00 + MO Center= 1.1D-14, -2.1D-15, 1.1D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.699319 1 Kr dyz 20 -0.264856 1 Kr dxz - - Vector 11 Occ=2.000000D+00 E=-3.896381D+00 - MO Center= 1.3D-14, -2.3D-16, 5.2D-15, r^2= 1.1D-01 + 18 0.881333 1 Kr dxx 22 0.620090 1 Kr dyz + 23 -0.523033 1 Kr dzz 20 -0.476367 1 Kr dxz + 21 -0.358300 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.896381D+00 + MO Center= -2.3D-15, 1.1D-14, 1.1D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.554574 1 Kr dxz 19 -0.691405 1 Kr dxy - 22 0.268594 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.896381D+00 - MO Center= 1.3D-14, 1.5D-14, 6.9D-15, r^2= 1.1D-01 + 21 0.854921 1 Kr dyy 23 -0.824041 1 Kr dzz + 19 -0.282284 1 Kr dxy 22 -0.226794 1 Kr dyz + + Vector 12 Occ=1.000000D+00 E=-3.896381D+00 + MO Center= 4.9D-15, 9.4D-15, 1.8D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.576463 1 Kr dxy 20 0.692464 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.896381D+00 - MO Center= 1.6D-14, 8.4D-15, 7.7D-16, r^2= 1.1D-01 + 22 1.294832 1 Kr dyz 20 -0.767027 1 Kr dxz + 18 -0.455055 1 Kr dxx 21 0.345708 1 Kr dyy + 19 0.165552 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.896381D+00 + MO Center= 1.4D-14, 7.3D-15, 8.6D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.953210 1 Kr dxx 21 -0.720250 1 Kr dyy - 23 -0.232960 1 Kr dzz - - Vector 14 Occ=2.000000D+00 E=-3.896381D+00 - MO Center= 1.3D-15, 8.0D-15, 1.6D-14, r^2= 1.1D-01 + 20 1.406873 1 Kr dxz 22 0.924722 1 Kr dyz + 19 -0.359801 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.896381D+00 + MO Center= 1.5D-14, 1.7D-14, 3.9D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.965712 1 Kr dzz 21 -0.686284 1 Kr dyy - 18 -0.279428 1 Kr dxx - - Vector 15 Occ=2.000000D+00 E=-1.203501D+00 + 19 1.652957 1 Kr dxy 20 0.397926 1 Kr dxz + 23 -0.158858 1 Kr dzz + + Vector 15 Occ=1.000000D+00 E=-1.203501D+00 MO Center= 3.3D-12, 3.3D-12, 3.3D-12, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645642 1 Kr s 3 0.484757 1 Kr s 5 -0.435420 1 Kr s 2 0.164454 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-5.661369D-01 - MO Center= -4.5D-12, -7.3D-12, -7.1D-12, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-5.661369D-01 + MO Center= 9.4D-13, -1.2D-12, -6.7D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.591978 1 Kr py 14 0.571102 1 Kr pz - 12 0.368650 1 Kr px 10 0.271990 1 Kr py - 11 0.262398 1 Kr pz 9 0.169380 1 Kr px - 16 0.162695 1 Kr py 17 0.156957 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-5.661369D-01 - MO Center= -4.3D-13, 9.9D-13, -5.1D-13, r^2= 1.2D+00 + 14 0.878657 1 Kr pz 11 0.403707 1 Kr pz + 17 0.241483 1 Kr pz 13 0.167899 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-5.661369D-01 + MO Center= -1.6D-12, -6.6D-12, 1.1D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.676949 1 Kr py 14 -0.450977 1 Kr pz - 12 -0.388405 1 Kr px 10 0.311030 1 Kr py - 11 -0.207205 1 Kr pz 16 0.186047 1 Kr py - 9 -0.178456 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-5.661369D-01 - MO Center= -1.4D-12, -4.3D-14, 1.2D-12, r^2= 1.2D+00 + 13 0.863565 1 Kr py 10 0.396773 1 Kr py + 16 0.237336 1 Kr py 12 0.218781 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-5.661369D-01 + MO Center= -5.7D-12, 1.4D-12, -9.0D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.725077 1 Kr px 14 -0.531941 1 Kr pz - 9 0.333143 1 Kr px 11 -0.244405 1 Kr pz - 15 0.199275 1 Kr px - + 12 0.867389 1 Kr px 9 0.398530 1 Kr px + 15 0.238386 1 Kr px 13 -0.196376 1 Kr py + Vector 19 Occ=0.000000D+00 E= 4.358657D-01 - MO Center= 4.1D-11, 1.8D-10, 1.6D-10, r^2= 3.6D+00 + MO Center= 7.9D-11, 1.4D-10, 2.0D-10, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.953978 1 Kr py 13 -0.815679 1 Kr py - 17 0.818784 1 Kr pz 14 -0.700085 1 Kr pz - 10 -0.264672 1 Kr py 11 -0.227164 1 Kr pz - 15 0.217987 1 Kr px 12 -0.186386 1 Kr px - + 17 1.001918 1 Kr pz 14 -0.856669 1 Kr pz + 16 0.682994 1 Kr py 13 -0.583981 1 Kr py + 15 0.397089 1 Kr px 12 -0.339523 1 Kr px + 11 -0.277972 1 Kr pz 10 -0.189490 1 Kr py + Vector 20 Occ=0.000000D+00 E= 4.358657D-01 - MO Center= -9.1D-13, -9.5D-12, 9.9D-12, r^2= 3.6D+00 + MO Center= 1.7D-11, 4.6D-11, -3.9D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.971593 1 Kr pz 14 -0.830741 1 Kr pz - 16 -0.826394 1 Kr py 13 0.706592 1 Kr py - 11 -0.269559 1 Kr pz 10 0.229275 1 Kr py - + 16 0.945102 1 Kr py 13 -0.808090 1 Kr py + 17 -0.782747 1 Kr pz 14 0.669272 1 Kr pz + 15 0.349413 1 Kr px 12 -0.298759 1 Kr px + 10 -0.262210 1 Kr py 11 0.217166 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 4.358657D-01 - MO Center= 1.1D-10, -1.8D-11, -1.1D-11, r^2= 3.6D+00 + MO Center= 5.9D-11, -2.7D-11, -6.1D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.256742 1 Kr px 12 -1.074552 1 Kr px - 9 -0.348671 1 Kr px 16 -0.187080 1 Kr py - 13 0.159959 1 Kr py - + 15 1.161133 1 Kr px 12 -0.992804 1 Kr px + 16 -0.517977 1 Kr py 13 0.442886 1 Kr py + 9 -0.322145 1 Kr px + Vector 22 Occ=0.000000D+00 E= 4.533477D-01 MO Center= -1.5D-10, -1.5D-10, -1.5D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -19588,46 +29933,48 @@ set dft:direct F 24 -0.730225 1 Kr dxx 27 -0.730225 1 Kr dyy 29 -0.730225 1 Kr dzz 3 -0.307082 1 Kr s 2 0.189442 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.728067D-01 - MO Center= 4.3D-13, 4.6D-13, 9.4D-15, r^2= 1.2D+00 + MO Center= 2.0D-13, 5.0D-13, 4.1D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.906635 1 Kr dxx 27 -0.812990 1 Kr dyy - 26 -0.295331 1 Kr dxz 28 -0.213456 1 Kr dyz - 18 -0.198279 1 Kr dxx 21 0.177799 1 Kr dyy - + 27 0.979204 1 Kr dyy 24 -0.608465 1 Kr dxx + 29 -0.370739 1 Kr dzz 25 -0.309053 1 Kr dxy + 28 -0.293893 1 Kr dyz 21 -0.214149 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 6.728067D-01 - MO Center= 1.4D-13, 8.0D-14, 4.1D-13, r^2= 1.2D+00 + MO Center= 3.1D-13, -8.0D-14, 4.6D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.873248 1 Kr dzz 26 0.860516 1 Kr dxz - 24 0.457247 1 Kr dxx 27 0.416001 1 Kr dyy - 28 0.282805 1 Kr dyz 23 0.190977 1 Kr dzz - 20 -0.188193 1 Kr dxz - + 29 0.932286 1 Kr dzz 24 -0.786021 1 Kr dxx + 28 -0.244969 1 Kr dyz 23 -0.203889 1 Kr dzz + 25 0.176900 1 Kr dxy 18 0.171901 1 Kr dxx + Vector 25 Occ=0.000000D+00 E= 6.728067D-01 - MO Center= -1.3D-13, 3.8D-13, 3.3D-13, r^2= 1.2D+00 + MO Center= 5.6D-13, 5.0D-13, 5.6D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.688236 1 Kr dyz 22 -0.369213 1 Kr dyz - 25 -0.346809 1 Kr dxy 26 -0.286962 1 Kr dxz - + 26 1.409794 1 Kr dxz 25 0.785720 1 Kr dxy + 28 0.677017 1 Kr dyz 20 -0.308319 1 Kr dxz + 19 -0.171835 1 Kr dxy + Vector 26 Occ=0.000000D+00 E= 6.728067D-01 - MO Center= 5.8D-13, 1.1D-13, 5.0D-13, r^2= 1.2D+00 + MO Center= 3.0D-13, 4.6D-13, -1.0D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.423782 1 Kr dxz 25 -0.507400 1 Kr dxy - 29 0.490330 1 Kr dzz 27 -0.411441 1 Kr dyy - 20 -0.311378 1 Kr dxz - + 25 1.465763 1 Kr dxy 28 -0.831097 1 Kr dyz + 26 -0.448842 1 Kr dxz 19 -0.320559 1 Kr dxy + 22 0.181759 1 Kr dyz 29 -0.158066 1 Kr dzz + Vector 27 Occ=0.000000D+00 E= 6.728067D-01 - MO Center= 4.9D-13, 4.9D-13, 2.6D-13, r^2= 1.2D+00 + MO Center= 1.4D-13, 1.4D-13, 5.6D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.652777 1 Kr dxy 26 0.423605 1 Kr dxz - 28 0.375220 1 Kr dyz 19 -0.361458 1 Kr dxy - + 28 1.349517 1 Kr dyz 26 -0.957784 1 Kr dxz + 25 0.473318 1 Kr dxy 22 -0.295136 1 Kr dyz + 20 0.209465 1 Kr dxz 24 -0.209943 1 Kr dxx + 27 0.178879 1 Kr dyy + Vector 28 Occ=0.000000D+00 E= 2.052045D+00 MO Center= -2.3D-13, -2.3D-13, -2.3D-13, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -19636,22 +29983,321 @@ set dft:direct F 27 -1.967472 1 Kr dyy 29 -1.967472 1 Kr dzz 3 -0.915661 1 Kr s 4 -0.552937 1 Kr s 2 -0.165765 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-8.425262D+00 + MO Center= 8.3D-14, 8.9D-14, -2.8D-13, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.001627 1 Kr pz 8 -0.413996 1 Kr pz + 10 -0.319516 1 Kr py 9 -0.298319 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-8.425262D+00 + MO Center= 1.4D-13, -1.9D-13, -1.9D-14, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.872398 1 Kr py 9 -0.652865 1 Kr px + 7 -0.360583 1 Kr py 6 0.269844 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.896381D+00 + MO Center= 8.3D-15, 1.4D-14, 1.4D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.822746 1 Kr dzz 21 -0.708583 1 Kr dyy + 19 -0.548682 1 Kr dxy 20 0.404596 1 Kr dxz + 22 0.347277 1 Kr dyz + + Vector 11 Occ=1.000000D+00 E=-3.896381D+00 + MO Center= 1.2D-14, 1.5D-14, 1.0D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.867465 1 Kr dyz 18 0.832281 1 Kr dxx + 21 -0.601661 1 Kr dyy 23 -0.230620 1 Kr dzz + + Vector 12 Occ=1.000000D+00 E=-3.896381D+00 + MO Center= 3.2D-16, 7.0D-16, 5.1D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.144706 1 Kr dyz 19 -0.840340 1 Kr dxy + 23 -0.488392 1 Kr dzz 18 0.462710 1 Kr dxx + 20 0.215228 1 Kr dxz + + Vector 13 Occ=1.000000D+00 E=-3.896381D+00 + MO Center= 9.7D-15, 5.4D-15, 3.4D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.266749 1 Kr dxy 22 0.886550 1 Kr dyz + 20 -0.437242 1 Kr dxz 21 -0.344265 1 Kr dyy + 18 0.261656 1 Kr dxx + + Vector 14 Occ=1.000000D+00 E=-3.896381D+00 + MO Center= 1.2D-14, 6.3D-15, 1.4D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.602565 1 Kr dxz 19 0.596967 1 Kr dxy + + Vector 15 Occ=1.000000D+00 E=-1.203501D+00 + MO Center= 3.3D-12, 3.3D-12, 3.3D-12, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.645642 1 Kr s 3 0.484757 1 Kr s + 5 -0.435420 1 Kr s 2 0.164454 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-5.661369D-01 + MO Center= 2.4D-13, -2.9D-12, -7.8D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.844514 1 Kr pz 11 0.388019 1 Kr pz + 13 0.314661 1 Kr py 17 0.232100 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-5.661369D-01 + MO Center= -4.8D-12, -5.2D-12, 2.0D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.643091 1 Kr py 12 0.589074 1 Kr px + 10 0.295474 1 Kr py 9 0.270655 1 Kr px + 14 -0.227867 1 Kr pz 16 0.176742 1 Kr py + 15 0.161897 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-5.661369D-01 + MO Center= -1.9D-12, 1.7D-12, -5.4D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.682060 1 Kr px 13 -0.547650 1 Kr py + 9 0.313379 1 Kr px 10 -0.251623 1 Kr py + 14 0.217650 1 Kr pz 15 0.187452 1 Kr px + 16 -0.150512 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 4.358657D-01 + MO Center= 9.1D-11, 2.0D-10, 1.4D-10, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.971283 1 Kr py 13 -0.830476 1 Kr py + 17 0.692785 1 Kr pz 14 -0.592352 1 Kr pz + 15 0.452390 1 Kr px 12 -0.386807 1 Kr px + 10 -0.269473 1 Kr py 11 -0.192207 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 4.358657D-01 + MO Center= 8.6D-13, -2.4D-11, 3.1D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.027806 1 Kr pz 14 -0.878805 1 Kr pz + 16 -0.754637 1 Kr py 13 0.645237 1 Kr py + 11 -0.285155 1 Kr pz 10 0.209367 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 4.358657D-01 + MO Center= 6.2D-11, -1.8D-11, -1.7D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.192143 1 Kr px 12 -1.019318 1 Kr px + 16 -0.339310 1 Kr py 9 -0.330749 1 Kr px + 17 -0.302759 1 Kr pz 13 0.290120 1 Kr py + 14 0.258868 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 4.533477D-01 + MO Center= -1.5D-10, -1.5D-10, -1.5D-10, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.586771 1 Kr s 4 1.899554 1 Kr s + 24 -0.730225 1 Kr dxx 27 -0.730225 1 Kr dyy + 29 -0.730225 1 Kr dzz 3 -0.307082 1 Kr s + 2 0.189442 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.728067D-01 + MO Center= 2.3D-13, 6.1D-13, 1.1D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.012744 1 Kr dyy 24 -0.585150 1 Kr dxx + 29 -0.427594 1 Kr dzz 21 -0.221485 1 Kr dyy + + Vector 24 Occ=0.000000D+00 E= 6.728067D-01 + MO Center= 4.7D-13, 8.7D-14, 5.0D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.909314 1 Kr dzz 24 0.829441 1 Kr dxx + 25 0.218402 1 Kr dxy 23 0.198865 1 Kr dzz + 18 -0.181397 1 Kr dxx + + Vector 25 Occ=0.000000D+00 E= 6.728067D-01 + MO Center= 3.0D-13, 9.6D-14, -1.4D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.390845 1 Kr dxy 26 -0.957420 1 Kr dxz + 28 -0.422421 1 Kr dyz 19 -0.304174 1 Kr dxy + 20 0.209385 1 Kr dxz 29 0.170274 1 Kr dzz + + Vector 26 Occ=0.000000D+00 E= 6.728067D-01 + MO Center= 3.6D-13, 5.6D-13, 5.8D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.550930 1 Kr dyz 25 0.743725 1 Kr dxy + 26 0.396328 1 Kr dxz 22 -0.339185 1 Kr dyz + 19 -0.162651 1 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.728067D-01 + MO Center= 1.5D-13, 1.6D-13, 4.6D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.421978 1 Kr dxz 25 0.753554 1 Kr dxy + 28 -0.725149 1 Kr dyz 20 -0.310983 1 Kr dxz + 19 -0.164800 1 Kr dxy 22 0.158588 1 Kr dyz + + Vector 28 Occ=0.000000D+00 E= 2.052045D+00 + MO Center= -2.3D-13, -2.3D-13, -2.3D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.003005 1 Kr s 24 -1.967472 1 Kr dxx + 27 -1.967472 1 Kr dyy 29 -1.967472 1 Kr dzz + 3 -0.915661 1 Kr s 4 -0.552937 1 Kr s + 2 -0.165765 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.5s wall: 5.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 12 + overlap 1.000 1.000 0.918 0.946 0.955 1.000 0.975 0.798 0.775 0.652 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 14 13 15 16 17 18 19 20 + overlap 0.819 0.792 0.685 0.638 1.000 0.981 0.881 0.900 0.944 0.922 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 26 25 26 28 29 + overlap 0.978 1.000 0.956 0.955 0.702 0.879 0.659 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.38E-4 2.39E-4 2.40E-4 4.80E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.25E-2 6.40E-2 6.43E-2 6.43E-2 6.43E-2 6.43E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.52 0.52 0.52 0.53 0.53 0.53 0.11 0.0 0.0 0.0 +dft:xcrho 45 50 55 0.19 0.19 0.19 0.19 0.19 0.19 3.53E-3 0.0 0.0 0.0 +dft:tabcd 45 50 55 0.12 0.12 0.12 0.12 0.12 0.12 2.27E-3 0.0 0.0 0.0 +dft:ebf 45 50 55 3.10E-2 3.55E-2 3.80E-2 3.42E-2 3.56E-2 3.64E-2 6.63E-4 0.0 0.0 0.0 +dft:excf 45 50 55 2.20E-2 2.50E-2 2.90E-2 2.36E-2 2.49E-2 2.58E-2 4.70E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 1.48E-3 1.48E-3 1.49E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.95E-5 4.17E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 1.22E-3 1.22E-3 1.22E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 4.06E-3 4.06E-3 4.06E-3 8.13E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.52 0.52 0.52 0.53 0.53 0.53 0.11 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.00E-3 1.00E-3 3.05E-3 3.13E-3 3.16E-3 4.15E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.00E-3 8.00E-3 7.82E-3 7.84E-3 7.84E-3 7.84E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.59 0.60 0.61 0.61 0.61 0.61 0.61 0.0 0.0 0.0 +dft:total 1 1 1 0.61 0.61 0.62 0.62 0.62 0.62 0.62 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 9.78D-05s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm11-l uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F T F F F 1.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -19669,12 +30315,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M11-L Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -19686,7 +30332,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19701,7 +30347,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19710,18 +30356,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11-L Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -19730,142 +30370,164 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 28.7 + Time prior to 1st pass: 28.7 - Time after variat. SCF: 297.4 - Time prior to 1st pass: 297.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2751.9127509444 -2.75D+03 1.43D-02 9.33D-02 298.4 - d= 0,ls=0.0,diis 2 -2751.9215752585 -8.82D-03 2.84D-03 2.90D-03 299.4 - d= 0,ls=0.0,diis 3 -2751.9218640842 -2.89D-04 2.07D-04 1.77D-05 300.4 - d= 0,ls=0.0,diis 4 -2751.9218663231 -2.24D-06 1.17D-05 1.52D-07 301.3 - d= 0,ls=0.0,diis 5 -2751.9218663359 -1.28D-08 2.84D-06 1.53D-09 302.3 + d= 0,ls=0.0,diis 1 -2751.9127504949 -2.75D+03 7.15D-03 2.33D-02 28.8 + 7.15D-03 2.33D-02 + d= 0,ls=0.0,diis 2 -2751.9215749446 -8.82D-03 1.42D-03 7.25D-04 28.9 + 1.42D-03 7.25D-04 + d= 0,ls=0.0,diis 3 -2751.9218640858 -2.89D-04 1.03D-04 4.43D-06 29.0 + 1.03D-04 4.43D-06 + d= 0,ls=0.0,diis 4 -2751.9218663225 -2.24D-06 5.82D-06 3.80D-08 29.1 + 5.82D-06 3.80D-08 + d= 0,ls=0.0,diis 5 -2751.9218663353 -1.28D-08 1.42D-06 3.83D-10 29.2 + 1.42D-06 3.83D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2751.921866335912 - One electron energy = -3829.365450757115 - Coulomb energy = 1171.612771888692 - Exchange-Corr. energy = -94.169187467489 + Total DFT energy = -2751.921866335347 + One electron energy = -3829.365450522366 + Coulomb energy = 1171.612771643453 + Exchange-Corr. energy = -94.169187456434 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999990047 - Total iterative time = 4.9s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-8.465845D+00 - MO Center= -7.2D-14, -6.4D-14, -2.1D-13, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-8.465845D+00 + MO Center= -5.3D-14, 1.5D-14, -7.6D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.038751 1 Kr pz 8 -0.429233 1 Kr pz - 9 0.264178 1 Kr px 10 0.222768 1 Kr py - - Vector 9 Occ=2.000000D+00 E=-8.465845D+00 - MO Center= -6.6D-15, -1.0D-13, -1.5D-14, r^2= 9.7D-02 + 11 0.785983 1 Kr pz 10 -0.637549 1 Kr py + 9 0.417352 1 Kr px 8 -0.324784 1 Kr pz + 7 0.263448 1 Kr py 6 -0.172458 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-8.465845D+00 + MO Center= -2.2D-14, -2.7D-14, -2.9D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.048770 1 Kr py 7 -0.433374 1 Kr py - 9 -0.272560 1 Kr px 11 -0.155599 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.888045D+00 - MO Center= 3.1D-14, -4.5D-15, 2.8D-14, r^2= 1.1D-01 + 9 0.847389 1 Kr px 11 -0.648441 1 Kr pz + 6 -0.350159 1 Kr px 8 0.267949 1 Kr pz + 10 -0.244693 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.888045D+00 + MO Center= 3.3D-14, 9.7D-15, -6.2D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.708591 1 Kr dxz 19 -0.217224 1 Kr dxy - - Vector 11 Occ=2.000000D+00 E=-3.888045D+00 - MO Center= 9.7D-15, 3.5D-14, 3.8D-14, r^2= 1.1D-01 + 18 0.916293 1 Kr dxx 21 -0.633538 1 Kr dyy + 22 0.451538 1 Kr dyz 20 -0.314398 1 Kr dxz + 23 -0.282755 1 Kr dzz 19 0.160049 1 Kr dxy + + Vector 11 Occ=1.000000D+00 E=-3.888045D+00 + MO Center= 2.8D-14, 4.3D-14, 3.1D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.682973 1 Kr dyz 19 0.353771 1 Kr dxy - - Vector 12 Occ=2.000000D+00 E=-3.888045D+00 - MO Center= 2.4D-14, 3.5D-14, -7.5D-16, r^2= 1.1D-01 + 20 0.956385 1 Kr dxz 22 0.849739 1 Kr dyz + 19 0.687267 1 Kr dxy 23 -0.486002 1 Kr dzz + 21 0.438267 1 Kr dyy + + Vector 12 Occ=1.000000D+00 E=-3.888045D+00 + MO Center= 3.8D-15, 1.1D-14, 4.2D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.671969 1 Kr dxy 22 -0.362413 1 Kr dyz - 20 0.199491 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.888045D+00 - MO Center= 2.9D-14, 3.4D-14, -8.8D-16, r^2= 1.1D-01 + 22 1.202802 1 Kr dyz 20 -0.735162 1 Kr dxz + 23 0.492417 1 Kr dzz 19 0.424871 1 Kr dxy + 18 -0.383174 1 Kr dxx + + Vector 13 Occ=1.000000D+00 E=-3.888045D+00 + MO Center= 2.0D-14, 1.5D-14, 4.9D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.895721 1 Kr dyy 18 0.821439 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.888045D+00 - MO Center= 1.3D-14, 7.7D-15, 4.2D-14, r^2= 1.1D-01 + 20 1.077660 1 Kr dxz 23 0.653427 1 Kr dzz + 21 -0.616494 1 Kr dyy 19 0.409335 1 Kr dxy + 22 -0.156449 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.888045D+00 + MO Center= 2.1D-14, 2.7D-14, -9.9D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.992212 1 Kr dzz 18 -0.560131 1 Kr dxx - 21 -0.432081 1 Kr dyy - - Vector 15 Occ=2.000000D+00 E=-1.218663D+00 + 19 1.457447 1 Kr dxy 22 -0.756982 1 Kr dyz + 20 -0.504819 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-1.218663D+00 MO Center= 1.4D-12, 1.4D-12, 1.4D-12, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.624331 1 Kr s 3 0.448754 1 Kr s 5 -0.342081 1 Kr s 2 0.158243 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-5.824652D-01 - MO Center= -4.5D-12, -9.5D-13, -2.0D-12, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-5.824652D-01 + MO Center= 2.9D-13, -6.1D-14, -4.9D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.820144 1 Kr px 9 0.373018 1 Kr px - 14 0.359243 1 Kr pz 15 0.213163 1 Kr px - 13 0.166667 1 Kr py 11 0.163391 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-5.824652D-01 - MO Center= 4.3D-13, -2.6D-12, -3.0D-16, r^2= 1.2D+00 + 14 0.712954 1 Kr pz 12 -0.566671 1 Kr px + 11 0.324266 1 Kr pz 9 -0.257734 1 Kr px + 17 0.185303 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-5.824652D-01 + MO Center= -3.8D-12, -2.4D-13, -3.0D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.893936 1 Kr py 10 0.406580 1 Kr py - 16 0.232342 1 Kr py 12 -0.173112 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-5.824652D-01 - MO Center= 5.5D-13, 3.1D-14, -1.5D-12, r^2= 1.2D+00 + 12 0.712631 1 Kr px 14 0.566071 1 Kr pz + 9 0.324119 1 Kr px 11 0.257460 1 Kr pz + 15 0.185219 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-5.824652D-01 + MO Center= 2.2D-14, -3.2D-12, 3.7D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.836680 1 Kr pz 11 0.380539 1 Kr pz - 12 -0.356182 1 Kr px 17 0.217460 1 Kr pz - 9 -0.161999 1 Kr px - + 13 0.910071 1 Kr py 10 0.413919 1 Kr py + 16 0.236535 1 Kr py + Vector 19 Occ=0.000000D+00 E= 4.651997D-01 - MO Center= 5.9D-11, 1.7D-12, 6.9D-12, r^2= 3.6D+00 + MO Center= 1.4D-11, 6.8D-11, 1.4D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.267766 1 Kr px 12 -1.074425 1 Kr px - 9 -0.345299 1 Kr px 17 0.155109 1 Kr pz - + 16 1.223118 1 Kr py 13 -1.036587 1 Kr py + 10 -0.333139 1 Kr py 17 0.266041 1 Kr pz + 15 0.257908 1 Kr px 14 -0.225469 1 Kr pz + 12 -0.218576 1 Kr px + Vector 20 Occ=0.000000D+00 E= 4.651997D-01 - MO Center= -3.5D-12, 5.6D-11, 7.9D-12, r^2= 3.6D+00 + MO Center= 4.5D-11, -1.2D-11, 9.2D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.262243 1 Kr py 13 -1.069745 1 Kr py - 10 -0.343795 1 Kr py 17 0.188291 1 Kr pz - 14 -0.159576 1 Kr pz - + 15 1.211729 1 Kr px 12 -1.026935 1 Kr px + 9 -0.330037 1 Kr px 16 -0.312074 1 Kr py + 13 0.264482 1 Kr py 17 0.260069 1 Kr pz + 14 -0.220407 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 4.651997D-01 - MO Center= -4.8D-12, -6.2D-12, 3.6D-11, r^2= 3.6D+00 + MO Center= -7.6D-12, -5.0D-12, 2.7D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.254512 1 Kr pz 14 -1.063193 1 Kr pz - 11 -0.341690 1 Kr pz 16 -0.195014 1 Kr py - 13 0.165274 1 Kr py - + 17 1.222661 1 Kr pz 14 -1.036199 1 Kr pz + 11 -0.333014 1 Kr pz 15 -0.313862 1 Kr px + 12 0.265997 1 Kr px 16 -0.199761 1 Kr py + 13 0.169296 1 Kr py + Vector 22 Occ=0.000000D+00 E= 4.951274D-01 MO Center= -5.1D-11, -5.1D-11, -5.1D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -19874,48 +30536,48 @@ set dft:direct F 24 -0.796653 1 Kr dxx 27 -0.796653 1 Kr dyy 29 -0.796653 1 Kr dzz 3 -0.336081 1 Kr s 2 0.182990 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.628774D-01 - MO Center= -1.8D-14, 4.9D-13, 1.3D-13, r^2= 1.2D+00 + MO Center= 6.0D-13, 3.4D-13, -1.7D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.176960 1 Kr dxy 28 -1.083486 1 Kr dyz - 26 0.662391 1 Kr dxz 19 -0.256742 1 Kr dxy - 22 0.236351 1 Kr dyz 27 0.195646 1 Kr dyy - + 24 0.971950 1 Kr dxx 27 -0.738326 1 Kr dyy + 29 -0.233624 1 Kr dzz 18 -0.212021 1 Kr dxx + 21 0.161058 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 6.628774D-01 - MO Center= 2.8D-13, -1.5D-13, 7.2D-14, r^2= 1.2D+00 + MO Center= -8.4D-14, 1.5D-13, 5.6D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.343849 1 Kr dxz 25 -1.010707 1 Kr dxy - 20 -0.293147 1 Kr dxz 29 -0.291585 1 Kr dzz - 19 0.220475 1 Kr dxy 27 0.203960 1 Kr dyy - + 29 0.948107 1 Kr dzz 27 -0.649977 1 Kr dyy + 25 0.520639 1 Kr dxy 24 -0.298129 1 Kr dxx + 23 -0.206820 1 Kr dzz + Vector 25 Occ=0.000000D+00 E= 6.628774D-01 - MO Center= 6.8D-13, 1.4D-13, 2.5D-13, r^2= 1.2D+00 + MO Center= 4.6D-13, 7.0D-13, 1.9D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.999072 1 Kr dxx 29 -0.626354 1 Kr dzz - 27 -0.372718 1 Kr dyy 18 -0.217937 1 Kr dxx - 26 -0.178432 1 Kr dxz 25 0.153969 1 Kr dxy - + 25 1.556907 1 Kr dxy 26 0.664062 1 Kr dxz + 19 -0.339623 1 Kr dxy 28 -0.282433 1 Kr dyz + 29 -0.232215 1 Kr dzz 27 0.166753 1 Kr dyy + Vector 26 Occ=0.000000D+00 E= 6.628774D-01 - MO Center= 5.9D-13, 6.7D-13, 7.0D-13, r^2= 1.2D+00 + MO Center= 2.2D-13, 8.9D-14, 5.6D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.334983 1 Kr dyz 25 0.820689 1 Kr dxy - 26 0.800047 1 Kr dxz 22 -0.291213 1 Kr dyz - 19 -0.179025 1 Kr dxy 20 -0.174522 1 Kr dxz - + 28 1.289376 1 Kr dyz 26 -0.999928 1 Kr dxz + 25 0.575753 1 Kr dxy 22 -0.281264 1 Kr dyz + 20 0.218124 1 Kr dxz 27 0.189126 1 Kr dyy + 29 -0.156999 1 Kr dzz + Vector 27 Occ=0.000000D+00 E= 6.628774D-01 - MO Center= 1.9D-13, 5.8D-13, 5.7D-13, r^2= 1.2D+00 + MO Center= 5.2D-13, 4.4D-13, 4.2D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.901748 1 Kr dyy 29 -0.736754 1 Kr dzz - 26 -0.447362 1 Kr dxz 28 0.370823 1 Kr dyz - 21 -0.196707 1 Kr dyy 24 -0.164993 1 Kr dxx - 23 0.160716 1 Kr dzz - + 26 1.279693 1 Kr dxz 28 1.168480 1 Kr dyz + 25 -0.290746 1 Kr dxy 20 -0.279152 1 Kr dxz + 22 -0.254892 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 2.122175D+00 MO Center= -1.2D-13, -1.2D-13, -1.2D-13, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -19924,22 +30586,326 @@ set dft:direct F 27 -1.941192 1 Kr dyy 29 -1.941192 1 Kr dzz 3 -0.908208 1 Kr s 4 -0.635713 1 Kr s 2 -0.175655 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-8.465845D+00 + MO Center= -2.0D-13, -1.1D-13, -3.6D-14, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.984676 1 Kr px 10 0.474956 1 Kr py + 6 -0.406889 1 Kr px 7 -0.196262 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-8.465845D+00 + MO Center= -5.1D-16, -6.2D-14, -1.6D-13, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.038275 1 Kr pz 8 -0.429037 1 Kr pz + 10 0.285193 1 Kr py 9 -0.197658 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.888045D+00 + MO Center= 3.8D-14, 2.3D-14, 1.3D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.936854 1 Kr dxx 21 -0.744740 1 Kr dyy + 23 -0.192114 1 Kr dzz 19 -0.173111 1 Kr dxy + + Vector 11 Occ=1.000000D+00 E=-3.888045D+00 + MO Center= -1.2D-14, 2.2D-14, 2.3D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.527476 1 Kr dyz 19 -0.555873 1 Kr dxy + 20 -0.462967 1 Kr dxz 23 -0.177340 1 Kr dzz + 21 0.158148 1 Kr dyy + + Vector 12 Occ=1.000000D+00 E=-3.888045D+00 + MO Center= 2.6D-14, 2.6D-14, 2.5D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.445511 1 Kr dxy 22 0.707161 1 Kr dyz + 23 0.313914 1 Kr dzz 21 -0.277236 1 Kr dyy + 20 0.164626 1 Kr dxz + + Vector 13 Occ=1.000000D+00 E=-3.888045D+00 + MO Center= 1.8D-14, 3.2D-14, 3.4D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.905046 1 Kr dzz 19 -0.619044 1 Kr dxy + 21 -0.577511 1 Kr dyy 18 -0.327535 1 Kr dxx + 20 -0.256771 1 Kr dxz + + Vector 14 Occ=1.000000D+00 E=-3.888045D+00 + MO Center= 3.6D-14, 3.6D-15, 2.2D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.631582 1 Kr dxz 19 -0.398114 1 Kr dxy + 22 0.367038 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-1.218663D+00 + MO Center= 1.4D-12, 1.4D-12, 1.4D-12, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.624331 1 Kr s 3 0.448754 1 Kr s + 5 -0.342081 1 Kr s 2 0.158243 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-5.824652D-01 + MO Center= -3.2D-12, -2.7D-12, -4.0D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.629186 1 Kr pz 12 0.507526 1 Kr px + 13 0.419538 1 Kr py 11 0.286166 1 Kr pz + 9 0.230833 1 Kr px 10 0.190814 1 Kr py + 17 0.163531 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-5.824652D-01 + MO Center= -3.4D-13, -6.6D-13, 5.8D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.626812 1 Kr pz 13 0.596665 1 Kr py + 11 -0.285087 1 Kr pz 12 0.283843 1 Kr px + 10 0.271375 1 Kr py 17 -0.162914 1 Kr pz + 16 0.155078 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-5.824652D-01 + MO Center= 7.3D-14, -1.6D-13, -9.2D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.700942 1 Kr px 13 -0.545388 1 Kr py + 9 0.318803 1 Kr px 10 -0.248054 1 Kr py + 14 -0.201746 1 Kr pz 15 0.182181 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 4.651997D-01 + MO Center= -1.5D-11, 4.0D-11, 1.1D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.167213 1 Kr py 13 -0.989208 1 Kr py + 15 -0.406412 1 Kr px 12 0.344432 1 Kr px + 17 0.325201 1 Kr pz 10 -0.317912 1 Kr py + 14 -0.275606 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 4.651997D-01 + MO Center= 6.6D-11, 2.1D-11, 4.6D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.211555 1 Kr px 12 -1.026787 1 Kr px + 16 0.396183 1 Kr py 13 -0.335763 1 Kr py + 9 -0.329989 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 4.651997D-01 + MO Center= 2.0D-14, -1.0D-11, 3.6D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.232505 1 Kr pz 14 -1.044543 1 Kr pz + 16 -0.337588 1 Kr py 11 -0.335696 1 Kr pz + 13 0.286104 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 4.951274D-01 + MO Center= -5.1D-11, -5.1D-11, -5.1D-11, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.719001 1 Kr s 4 1.881281 1 Kr s + 24 -0.796653 1 Kr dxx 27 -0.796653 1 Kr dyy + 29 -0.796653 1 Kr dzz 3 -0.336081 1 Kr s + 2 0.182990 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.628774D-01 + MO Center= 2.3D-13, 5.2D-13, 6.2D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.659961 1 Kr dyz 25 0.600224 1 Kr dxy + 22 -0.362104 1 Kr dyz + + Vector 24 Occ=0.000000D+00 E= 6.628774D-01 + MO Center= 6.3D-13, 4.9D-13, 7.6D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.915276 1 Kr dxx 27 -0.702053 1 Kr dyy + 25 0.568442 1 Kr dxy 29 -0.213223 1 Kr dzz + 28 -0.203342 1 Kr dyz 18 -0.199658 1 Kr dxx + 21 0.153146 1 Kr dyy + + Vector 25 Occ=0.000000D+00 E= 6.628774D-01 + MO Center= 2.3D-13, 4.5D-13, 3.1D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.275611 1 Kr dxz 25 0.999599 1 Kr dxy + 28 -0.380605 1 Kr dyz 27 0.337002 1 Kr dyy + 20 -0.278262 1 Kr dxz 19 -0.218052 1 Kr dxy + 29 -0.203090 1 Kr dzz + + Vector 26 Occ=0.000000D+00 E= 6.628774D-01 + MO Center= 2.6D-13, -8.0D-14, -3.3D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.179756 1 Kr dxy 26 -0.949192 1 Kr dxz + 29 0.434984 1 Kr dzz 28 -0.407633 1 Kr dyz + 24 -0.367618 1 Kr dxx 19 -0.257352 1 Kr dxy + 20 0.207057 1 Kr dxz + + Vector 27 Occ=0.000000D+00 E= 6.628774D-01 + MO Center= 3.7D-13, 3.5D-13, 7.5D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.873357 1 Kr dzz 26 0.766982 1 Kr dxz + 27 -0.654052 1 Kr dyy 24 -0.219305 1 Kr dxx + 25 -0.205720 1 Kr dxy 23 -0.190514 1 Kr dzz + 20 -0.167309 1 Kr dxz + + Vector 28 Occ=0.000000D+00 E= 2.122175D+00 + MO Center= -1.2D-13, -1.2D-13, -1.2D-13, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.891328 1 Kr s 24 -1.941192 1 Kr dxx + 27 -1.941192 1 Kr dyy 29 -1.941192 1 Kr dzz + 3 -0.908208 1 Kr s 4 -0.635713 1 Kr s + 2 -0.175655 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.5s wall: 5.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 8 7 9 10 + overlap 1.000 1.000 1.000 0.956 0.956 1.000 0.813 0.878 0.760 0.925 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 12 14 14 15 17 16 17 19 20 + overlap 0.693 0.586 0.550 0.569 1.000 0.728 0.883 0.667 0.863 0.838 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 24 27 25 23 26 28 29 + overlap 0.961 1.000 0.945 0.777 0.866 0.796 0.627 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.37E-4 2.40E-4 2.43E-4 4.85E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.25E-2 6.30E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.52 0.52 0.53 0.53 0.53 0.53 0.11 0.0 0.0 0.0 +dft:xcrho 40 50 55 0.19 0.19 0.20 0.19 0.19 0.20 3.55E-3 0.0 0.0 0.0 +dft:tabcd 40 50 55 0.11 0.12 0.12 0.12 0.12 0.13 2.28E-3 0.0 0.0 0.0 +dft:ebf 40 50 55 3.40E-2 3.60E-2 3.90E-2 3.44E-2 3.56E-2 3.69E-2 6.72E-4 0.0 0.0 0.0 +dft:excf 40 50 55 2.30E-2 2.40E-2 2.50E-2 2.37E-2 2.49E-2 2.58E-2 4.68E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 1.46E-3 1.46E-3 1.47E-3 1.33E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.83E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 3.00E-3 3.25E-3 4.00E-3 1.23E-3 1.23E-3 1.23E-3 1.23E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 4.00E-3 5.00E-3 4.04E-3 4.04E-3 4.05E-3 8.09E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.52 0.52 0.53 0.53 0.53 0.53 0.11 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 4.25E-3 5.00E-3 3.07E-3 3.15E-3 3.18E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.00E-3 8.00E-3 8.04E-3 8.06E-3 8.06E-3 8.06E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.59 0.60 0.61 0.61 0.61 0.61 0.61 0.0 0.0 0.0 +dft:total 1 1 1 0.61 0.61 0.62 0.63 0.63 0.63 0.63 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.63D-04s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + Bc95 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -19957,12 +30923,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + B95 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -19974,7 +30940,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19989,7 +30955,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19998,18 +30964,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B95 Correlation (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.4708298) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -20018,219 +30978,533 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 29.3 + Time prior to 1st pass: 29.3 - Time after variat. SCF: 302.9 - Time prior to 1st pass: 302.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.5535232962 -2.75D+03 4.84D-03 7.44D-03 303.9 - d= 0,ls=0.0,diis 2 -2753.5545350344 -1.01D-03 6.96D-04 4.94D-04 304.9 - d= 0,ls=0.0,diis 3 -2753.5545708635 -3.58D-05 9.97D-05 3.52D-06 305.9 - d= 0,ls=0.0,diis 4 -2753.5545712150 -3.52D-07 6.01D-06 1.65D-08 306.9 + d= 0,ls=0.0,diis 1 -2753.5535232931 -2.75D+03 2.42D-03 1.86D-03 29.4 + 2.42D-03 1.86D-03 + d= 0,ls=0.0,diis 2 -2753.5545350318 -1.01D-03 3.48D-04 1.24D-04 29.5 + 3.48D-04 1.24D-04 + d= 0,ls=0.0,diis 3 -2753.5545708609 -3.58D-05 4.99D-05 8.79D-07 29.6 + 4.99D-05 8.79D-07 + d= 0,ls=0.0,diis 4 -2753.5545712125 -3.52D-07 3.00D-06 4.11D-09 29.8 + 3.00D-06 4.11D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.554571215016 - One electron energy = -3828.894776522648 - Coulomb energy = 1171.109322798041 - Exchange-Corr. energy = -95.769117490409 + Total DFT energy = -2753.554571212476 + One electron energy = -3828.894776739794 + Coulomb energy = 1171.109323024825 + Exchange-Corr. energy = -95.769117497506 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999988177 - Total iterative time = 4.0s + Total iterative time = 0.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-8.408238D+00 - MO Center= -1.6D-16, 2.3D-16, 6.2D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-8.408238D+00 + MO Center= 6.8D-16, 4.3D-17, 5.8D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.946370 1 Kr pz 9 -0.540972 1 Kr px - 8 -0.390755 1 Kr pz 6 0.223367 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-8.408238D+00 - MO Center= 1.2D-15, 3.0D-16, 5.8D-16, r^2= 9.7D-02 + 9 0.964295 1 Kr px 11 0.503175 1 Kr pz + 6 -0.398157 1 Kr px 8 -0.207760 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-8.408238D+00 + MO Center= 1.0D-16, 1.2D-16, 2.2D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.934329 1 Kr px 11 0.510773 1 Kr pz - 6 -0.385784 1 Kr px 10 0.249461 1 Kr py - 8 -0.210898 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.891519D+00 - MO Center= -1.3D-16, -1.9D-16, -1.5D-16, r^2= 1.1D-01 + 11 0.923107 1 Kr pz 9 -0.514929 1 Kr px + 8 -0.381150 1 Kr pz 10 -0.280736 1 Kr py + 6 0.212614 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.891519D+00 + MO Center= -6.9D-17, 8.0D-18, -1.6D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.373475 1 Kr dyz 19 1.030440 1 Kr dxy - 20 0.152079 1 Kr dxz - - Vector 11 Occ=2.000000D+00 E=-3.891519D+00 - MO Center= -3.3D-17, -1.8D-17, 8.0D-18, r^2= 1.1D-01 + 23 -0.887138 1 Kr dzz 18 0.832594 1 Kr dxx + + Vector 11 Occ=1.000000D+00 E=-3.891519D+00 + MO Center= -1.4D-16, -3.4D-16, -5.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.268492 1 Kr dxy 22 -0.864773 1 Kr dyz - 20 -0.783045 1 Kr dxz - - Vector 12 Occ=2.000000D+00 E=-3.891519D+00 - MO Center= 5.3D-17, -8.8D-17, -1.9D-16, r^2= 1.1D-01 + 21 0.922066 1 Kr dyy 18 -0.511419 1 Kr dxx + 20 -0.512034 1 Kr dxz 23 -0.410647 1 Kr dzz + 22 -0.313774 1 Kr dyz 19 0.223659 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.891519D+00 + MO Center= -4.5D-17, -2.2D-16, -3.2D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.527620 1 Kr dxz 22 -0.580142 1 Kr dyz - 19 0.547766 1 Kr dxy - - Vector 13 Occ=2.000000D+00 E=-3.891519D+00 - MO Center= -1.5D-16, -6.2D-18, -1.5D-16, r^2= 1.1D-01 + 22 1.601297 1 Kr dyz 20 0.407503 1 Kr dxz + 21 0.268025 1 Kr dyy 18 -0.155209 1 Kr dxx + 19 -0.154614 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.891519D+00 + MO Center= -1.9D-16, 1.7D-16, -1.7D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.973320 1 Kr dzz 18 -0.665384 1 Kr dxx - 21 -0.307935 1 Kr dyy - - Vector 14 Occ=2.000000D+00 E=-3.891519D+00 - MO Center= -1.2D-16, -9.5D-17, -8.8D-18, r^2= 1.1D-01 + 20 1.446756 1 Kr dxz 19 -0.610647 1 Kr dxy + 22 -0.554481 1 Kr dyz 21 0.255784 1 Kr dyy + + Vector 14 Occ=1.000000D+00 E=-3.891519D+00 + MO Center= -2.9D-16, -9.3D-17, -3.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.946181 1 Kr dyy 18 -0.739850 1 Kr dxx - 23 -0.206331 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-1.186185D+00 - MO Center= -1.3D-15, -1.8D-15, -1.8D-15, r^2= 8.4D-01 + 19 1.588879 1 Kr dxy 20 0.668078 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-1.186185D+00 + MO Center= -2.3D-15, -2.0D-15, -2.3D-15, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649937 1 Kr s 3 0.470295 1 Kr s 5 -0.434631 1 Kr s 2 0.165397 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-5.571176D-01 - MO Center= 4.6D-15, 4.5D-16, -6.1D-15, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-5.571176D-01 + MO Center= 6.8D-17, -4.3D-16, 1.7D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.838222 1 Kr px 9 0.384968 1 Kr px - 13 -0.293373 1 Kr py 15 0.242312 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-5.571176D-01 - MO Center= 4.0D-15, 7.7D-15, 6.4D-15, r^2= 1.2D+00 + 14 0.812215 1 Kr pz 11 0.373024 1 Kr pz + 13 -0.290795 1 Kr py 17 0.234794 1 Kr pz + 12 -0.228892 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-5.571176D-01 + MO Center= 8.6D-15, 6.1D-15, 4.7D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.667476 1 Kr py 14 0.566649 1 Kr pz - 10 0.306550 1 Kr py 11 0.260244 1 Kr pz - 16 0.192953 1 Kr py 12 0.173294 1 Kr px - 17 0.163806 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-5.571176D-01 - MO Center= 4.3D-16, 1.4D-15, 3.5D-16, r^2= 1.2D+00 + 12 0.678959 1 Kr px 13 0.457699 1 Kr py + 14 0.355207 1 Kr pz 9 0.311824 1 Kr px + 10 0.210206 1 Kr py 15 0.196272 1 Kr px + 11 0.163135 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-5.571176D-01 + MO Center= -5.7D-16, 1.0D-15, 7.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.683807 1 Kr pz 13 -0.514834 1 Kr py - 11 0.314051 1 Kr pz 12 -0.252980 1 Kr px - 10 -0.236447 1 Kr py 17 0.197674 1 Kr pz - + 13 0.708940 1 Kr py 12 -0.532230 1 Kr px + 10 0.325593 1 Kr py 9 -0.244436 1 Kr px + 16 0.204939 1 Kr py 15 -0.153856 1 Kr px + Vector 19 Occ=0.000000D+00 E= 4.218445D-01 - MO Center= -5.4D-14, -1.6D-15, -3.5D-13, r^2= 3.6D+00 + MO Center= -2.5D-13, -1.8D-13, 8.4D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.259334 1 Kr pz 14 -1.085639 1 Kr pz - 11 -0.352394 1 Kr pz 15 0.191933 1 Kr px - 12 -0.165461 1 Kr px - + 15 1.008188 1 Kr px 12 -0.869132 1 Kr px + 16 0.702179 1 Kr py 13 -0.605330 1 Kr py + 17 -0.336589 1 Kr pz 14 0.290164 1 Kr pz + 9 -0.282117 1 Kr px 10 -0.196488 1 Kr py + Vector 20 Occ=0.000000D+00 E= 4.218445D-01 - MO Center= -2.1D-13, -2.2D-14, 3.3D-14, r^2= 3.6D+00 + MO Center= -3.2D-17, -6.5D-17, 3.7D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.253159 1 Kr px 12 -1.080315 1 Kr px - 9 -0.350666 1 Kr px 17 -0.191536 1 Kr pz - 14 0.165118 1 Kr pz - + 16 1.034266 1 Kr py 13 -0.891614 1 Kr py + 15 -0.741094 1 Kr px 12 0.638877 1 Kr px + 10 -0.289414 1 Kr py 9 0.207377 1 Kr px + Vector 21 Occ=0.000000D+00 E= 4.218445D-01 - MO Center= 2.8D-14, -2.7D-13, -2.3D-15, r^2= 3.6D+00 + MO Center= -8.7D-14, -9.0D-14, -4.5D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.267700 1 Kr py 13 -1.092851 1 Kr py - 10 -0.354735 1 Kr py - + 17 1.227043 1 Kr pz 14 -1.057802 1 Kr pz + 11 -0.343358 1 Kr pz 16 0.245005 1 Kr py + 15 0.239015 1 Kr px 13 -0.211212 1 Kr py + 12 -0.206048 1 Kr px + Vector 22 Occ=0.000000D+00 E= 4.297535D-01 - MO Center= 2.3D-13, 2.9D-13, 3.2D-13, r^2= 2.8D+00 + MO Center= 3.4D-13, 2.6D-13, 3.6D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.639084 1 Kr s 4 1.893518 1 Kr s 24 -0.755607 1 Kr dxx 27 -0.755607 1 Kr dyy 29 -0.755607 1 Kr dzz 3 -0.328113 1 Kr s 2 0.187799 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.691939D-01 - MO Center= -1.5D-15, -1.0D-16, 1.4D-16, r^2= 1.2D+00 + MO Center= -2.7D-16, -1.2D-16, -2.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.639593 1 Kr dxy 29 0.363720 1 Kr dzz - 19 -0.356141 1 Kr dxy 24 -0.267320 1 Kr dxx - + 24 0.924645 1 Kr dxx 25 -0.628829 1 Kr dxy + 27 -0.480426 1 Kr dyy 29 -0.444219 1 Kr dzz + 26 -0.377531 1 Kr dxz 18 -0.200845 1 Kr dxx + Vector 24 Occ=0.000000D+00 E= 6.691939D-01 - MO Center= -9.3D-16, -1.9D-15, -8.3D-17, r^2= 1.2D+00 + MO Center= -8.6D-16, -5.0D-16, 2.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.978561 1 Kr dyy 24 -0.601532 1 Kr dxx - 28 -0.426810 1 Kr dyz 29 -0.377029 1 Kr dzz - 21 -0.212556 1 Kr dyy - + 25 1.482401 1 Kr dxy 28 -0.522998 1 Kr dyz + 27 -0.440932 1 Kr dyy 24 0.325867 1 Kr dxx + 19 -0.321997 1 Kr dxy + Vector 25 Occ=0.000000D+00 E= 6.691939D-01 - MO Center= -1.0D-16, -6.1D-16, -8.1D-16, r^2= 1.2D+00 + MO Center= -4.3D-16, -5.6D-16, -5.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.659504 1 Kr dyz 22 -0.360466 1 Kr dyz - 26 0.336739 1 Kr dxz 27 0.258992 1 Kr dyy - 29 -0.215021 1 Kr dzz - + 28 1.469722 1 Kr dyz 26 0.795126 1 Kr dxz + 22 -0.319243 1 Kr dyz 27 -0.312855 1 Kr dyy + 24 0.197580 1 Kr dxx 20 -0.172712 1 Kr dxz + 25 0.155423 1 Kr dxy + Vector 26 Occ=0.000000D+00 E= 6.691939D-01 - MO Center= -1.6D-15, -4.6D-16, 4.8D-15, r^2= 1.2D+00 + MO Center= -1.2D-16, -3.8D-16, -7.4D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.646762 1 Kr dxz 20 -0.357698 1 Kr dxz - 29 0.278542 1 Kr dzz 24 -0.250060 1 Kr dxx - 25 -0.250872 1 Kr dxy 28 -0.245475 1 Kr dyz - + 26 1.056366 1 Kr dxz 28 -0.758323 1 Kr dyz + 25 -0.690139 1 Kr dxy 29 0.512883 1 Kr dzz + 27 -0.456736 1 Kr dyy 20 -0.229456 1 Kr dxz + 22 0.164717 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 6.691939D-01 - MO Center= 9.5D-17, -7.2D-18, 9.9D-17, r^2= 1.2D+00 + MO Center= -2.5D-16, 1.1D-16, -1.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.800434 1 Kr dzz 24 0.735659 1 Kr dxx - 25 0.583422 1 Kr dxy 26 0.533820 1 Kr dxz - 28 -0.345485 1 Kr dyz 23 0.173865 1 Kr dzz - 18 -0.159795 1 Kr dxx - + 26 1.099126 1 Kr dxz 29 -0.743001 1 Kr dzz + 27 0.554294 1 Kr dyy 28 -0.309041 1 Kr dyz + 20 -0.238744 1 Kr dxz 24 0.188708 1 Kr dxx + 23 0.161389 1 Kr dzz 25 0.153251 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 2.059742D+00 - MO Center= -2.6D-16, -2.4D-16, -2.7D-16, r^2= 1.7D+00 + MO Center= -2.3D-16, -1.9D-16, -2.5D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.951257 1 Kr s 24 -1.955164 1 Kr dxx 27 -1.955164 1 Kr dyy 29 -1.955164 1 Kr dzz 3 -0.930212 1 Kr s 4 -0.573476 1 Kr s 2 -0.165099 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-8.408238D+00 + MO Center= 5.8D-18, 1.4D-16, 6.2D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.883350 1 Kr px 11 -0.619344 1 Kr pz + 6 -0.364734 1 Kr px 8 0.255727 1 Kr pz + 10 -0.179435 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-8.408238D+00 + MO Center= 7.9D-16, 1.0D-15, 8.4D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.662035 1 Kr py 11 0.643838 1 Kr pz + 9 0.585895 1 Kr px 7 -0.273354 1 Kr py + 8 -0.265840 1 Kr pz 6 -0.241915 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.891519D+00 + MO Center= -8.6D-17, -1.2D-16, -2.7D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.909224 1 Kr dyy 18 -0.769182 1 Kr dxx + 19 0.213732 1 Kr dxy 22 -0.188090 1 Kr dyz + + Vector 11 Occ=1.000000D+00 E=-3.891519D+00 + MO Center= -2.6D-17, 2.4D-18, -1.3D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.969027 1 Kr dzz 18 -0.613767 1 Kr dxx + 21 -0.355260 1 Kr dyy 20 -0.218721 1 Kr dxz + 22 0.176010 1 Kr dyz + + Vector 12 Occ=1.000000D+00 E=-3.891519D+00 + MO Center= -2.1D-16, -4.3D-17, 4.0D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.202654 1 Kr dxy 20 -1.072769 1 Kr dxz + 22 -0.539757 1 Kr dyz 21 -0.151329 1 Kr dyy + + Vector 13 Occ=1.000000D+00 E=-3.891519D+00 + MO Center= -6.2D-17, -9.4D-17, -1.7D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.594739 1 Kr dyz 19 0.616499 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.891519D+00 + MO Center= -1.4D-16, -7.5D-17, -1.5D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.319266 1 Kr dxz 19 1.044296 1 Kr dxy + 22 -0.265591 1 Kr dyz 23 0.151612 1 Kr dzz + + Vector 15 Occ=1.000000D+00 E=-1.186185D+00 + MO Center= -1.9D-15, -1.1D-15, -2.3D-15, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.649937 1 Kr s 3 0.470295 1 Kr s + 5 -0.434631 1 Kr s 2 0.165397 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-5.571176D-01 + MO Center= -1.2D-15, -7.9D-16, -1.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.695758 1 Kr px 13 -0.528604 1 Kr py + 9 0.319539 1 Kr px 10 -0.242771 1 Kr py + 15 0.201129 1 Kr px 14 -0.182055 1 Kr pz + 16 -0.152808 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-5.571176D-01 + MO Center= 1.1D-15, 1.2D-15, 7.2D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.691424 1 Kr pz 13 -0.521694 1 Kr py + 11 0.317549 1 Kr pz 10 -0.239597 1 Kr py + 12 -0.215438 1 Kr px 17 0.199876 1 Kr pz + 16 -0.150811 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-5.571176D-01 + MO Center= 6.4D-15, 6.4D-15, 6.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.534260 1 Kr pz 12 0.515900 1 Kr px + 13 0.495034 1 Kr py 11 0.245369 1 Kr pz + 9 0.236936 1 Kr px 10 0.227353 1 Kr py + 17 0.154443 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 4.218445D-01 + MO Center= -8.7D-14, -3.3D-13, -3.3D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.227050 1 Kr py 13 -1.057808 1 Kr py + 10 -0.343360 1 Kr py 15 0.320715 1 Kr px + 12 -0.276480 1 Kr px + + Vector 20 Occ=0.000000D+00 E= 4.218445D-01 + MO Center= -2.4D-13, 6.4D-14, -2.3D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.232205 1 Kr px 12 -1.062252 1 Kr px + 9 -0.344803 1 Kr px 16 -0.323045 1 Kr py + 13 0.278489 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 4.218445D-01 + MO Center= 1.1D-14, 3.0D-14, -3.3D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.268230 1 Kr pz 14 -1.093308 1 Kr pz + 11 -0.354883 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 4.297535D-01 + MO Center= 3.2D-13, 2.4D-13, 3.6D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.639084 1 Kr s 4 1.893518 1 Kr s + 24 -0.755607 1 Kr dxx 27 -0.755607 1 Kr dyy + 29 -0.755607 1 Kr dzz 3 -0.328113 1 Kr s + 2 0.187799 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.691939D-01 + MO Center= 1.6D-15, 9.5D-16, 8.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959196 1 Kr dxy 27 0.839294 1 Kr dyy + 24 -0.444362 1 Kr dxx 29 -0.394932 1 Kr dzz + 28 0.273858 1 Kr dyz 19 -0.208350 1 Kr dxy + 21 -0.182305 1 Kr dyy + + Vector 24 Occ=0.000000D+00 E= 6.691939D-01 + MO Center= -4.2D-16, 2.3D-16, -8.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.912774 1 Kr dxx 29 -0.762865 1 Kr dzz + 25 0.482995 1 Kr dxy 18 -0.198266 1 Kr dxx + 23 0.165704 1 Kr dzz + + Vector 25 Occ=0.000000D+00 E= 6.691939D-01 + MO Center= -1.7D-16, -5.4D-16, -5.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.285842 1 Kr dxy 26 0.629623 1 Kr dxz + 27 -0.526800 1 Kr dyy 29 0.502740 1 Kr dzz + 19 -0.279301 1 Kr dxy + + Vector 26 Occ=0.000000D+00 E= 6.691939D-01 + MO Center= -6.5D-16, 1.8D-16, 2.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.606844 1 Kr dxz 25 -0.452071 1 Kr dxy + 28 -0.412511 1 Kr dyz 20 -0.349027 1 Kr dxz + 29 -0.219669 1 Kr dzz 27 0.172345 1 Kr dyy + + Vector 27 Occ=0.000000D+00 E= 6.691939D-01 + MO Center= -1.0D-15, -1.1D-15, 2.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.692961 1 Kr dyz 22 -0.367733 1 Kr dyz + 26 0.352395 1 Kr dxz 25 -0.325233 1 Kr dxy + + Vector 28 Occ=0.000000D+00 E= 2.059742D+00 + MO Center= -2.5D-16, -2.4D-16, -2.8D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.951257 1 Kr s 24 -1.955164 1 Kr dxx + 27 -1.955164 1 Kr dyy 29 -1.955164 1 Kr dzz + 3 -0.930212 1 Kr s 4 -0.573476 1 Kr s + 2 -0.165099 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 4.6s wall: 4.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 9 8 11 + overlap 1.000 1.000 0.767 0.789 0.729 1.000 0.728 0.680 0.816 0.929 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 13 12 14 15 17 18 16 19 20 + overlap 0.924 0.829 0.706 0.856 1.000 0.957 0.962 0.959 0.705 0.769 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 24 25 27 26 26 28 29 + overlap 0.936 1.000 0.718 0.818 0.895 0.621 0.757 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.98E-4 1.99E-4 2.00E-4 4.99E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.30E-2 6.40E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.43 0.43 0.43 0.43 0.43 0.43 0.11 0.0 0.0 0.0 +dft:xcrho 32 40 44 0.15 0.15 0.15 0.15 0.15 0.16 3.53E-3 0.0 0.0 0.0 +dft:tabcd 32 40 44 9.00E-2 9.35E-2 9.60E-2 9.19E-2 9.53E-2 9.90E-2 2.25E-3 0.0 0.0 0.0 +dft:ebf 32 40 44 2.50E-2 2.70E-2 2.90E-2 2.76E-2 2.86E-2 2.95E-2 6.70E-4 0.0 0.0 0.0 +dft:excf 32 40 44 2.60E-2 3.02E-2 3.50E-2 2.88E-2 3.05E-2 3.18E-2 7.22E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.21E-3 1.21E-3 1.21E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.22E-5 3.27E-5 3.34E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 5.00E-4 1.00E-3 9.69E-4 9.71E-4 9.73E-4 1.22E-4 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.50E-3 3.00E-3 3.25E-3 3.26E-3 3.26E-3 8.15E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.43 0.43 0.43 0.43 0.43 0.43 0.11 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 0.0 0.0 2.44E-3 2.50E-3 2.53E-3 4.14E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 6.25E-3 8.00E-3 8.20E-3 8.21E-3 8.22E-3 8.22E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.50 0.51 0.51 0.51 0.51 0.51 0.51 0.0 0.0 0.0 +dft:total 1 1 1 0.52 0.52 0.53 0.53 0.53 0.53 0.53 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.62D+02 + with a timing overhead of 1.05D-04s + + + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cpw6b95 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F T F F F 1.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -20248,12 +31522,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + PW6B95 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -20265,7 +31539,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20280,7 +31554,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20289,18 +31563,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PW6B95 Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -20309,214 +31577,531 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 29.8 + Time prior to 1st pass: 29.8 - Time after variat. SCF: 307.5 - Time prior to 1st pass: 307.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.5872662025 -2.75D+03 4.83D-03 7.43D-03 308.5 - d= 0,ls=0.0,diis 2 -2753.5882730047 -1.01D-03 6.96D-04 4.94D-04 309.5 - d= 0,ls=0.0,diis 3 -2753.5883089519 -3.59D-05 9.80D-05 3.40D-06 310.5 - d= 0,ls=0.0,diis 4 -2753.5883092872 -3.35D-07 5.84D-06 1.57D-08 311.5 + d= 0,ls=0.0,diis 1 -2753.5872661989 -2.75D+03 2.41D-03 1.86D-03 30.0 + 2.41D-03 1.86D-03 + d= 0,ls=0.0,diis 2 -2753.5882730017 -1.01D-03 3.48D-04 1.23D-04 30.1 + 3.48D-04 1.23D-04 + d= 0,ls=0.0,diis 3 -2753.5883089490 -3.59D-05 4.90D-05 8.50D-07 30.2 + 4.90D-05 8.50D-07 + d= 0,ls=0.0,diis 4 -2753.5883092843 -3.35D-07 2.92D-06 3.92D-09 30.3 + 2.92D-06 3.92D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.588309287163 - One electron energy = -3828.895080421380 - Coulomb energy = 1171.109636383319 - Exchange-Corr. energy = -95.802865249102 + Total DFT energy = -2753.588309284250 + One electron energy = -3828.895080678332 + Coulomb energy = 1171.109636651529 + Exchange-Corr. energy = -95.802865257447 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999988171 - Total iterative time = 4.0s + Total iterative time = 0.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-8.408485D+00 - MO Center= 4.8D-16, 8.5D-16, 4.8D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-8.408485D+00 + MO Center= 8.0D-17, 1.1D-16, 9.2D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.883751 1 Kr py 9 0.567924 1 Kr px - 7 -0.364898 1 Kr py 11 0.304200 1 Kr pz - 6 -0.234494 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-8.408485D+00 - MO Center= 3.3D-16, -1.2D-16, 3.5D-16, r^2= 9.7D-02 + 9 0.878220 1 Kr px 11 -0.550554 1 Kr pz + 6 -0.362614 1 Kr px 10 -0.348872 1 Kr py + 8 0.227322 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-8.408485D+00 + MO Center= 1.8D-16, 1.8D-16, 3.5D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.834753 1 Kr px 10 -0.639721 1 Kr py - 6 -0.344666 1 Kr px 11 0.300060 1 Kr pz - 7 0.264138 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.892038D+00 - MO Center= -1.1D-16, 3.5D-17, -8.4D-17, r^2= 1.1D-01 + 10 0.840428 1 Kr py 11 -0.692607 1 Kr pz + 7 -0.347010 1 Kr py 8 0.285975 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.892038D+00 + MO Center= -6.1D-18, -5.5D-17, -5.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.555311 1 Kr dxz 19 -0.734407 1 Kr dxy - - Vector 11 Occ=2.000000D+00 E=-3.892038D+00 - MO Center= -1.6D-16, -2.0D-16, -1.0D-16, r^2= 1.1D-01 + 23 0.948885 1 Kr dzz 21 -0.615570 1 Kr dyy + 20 -0.410747 1 Kr dxz 18 -0.333315 1 Kr dxx + + Vector 11 Occ=1.000000D+00 E=-3.892038D+00 + MO Center= -2.1D-16, -5.0D-17, 6.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.541295 1 Kr dxy 20 0.704798 1 Kr dxz - 22 0.314762 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.892038D+00 - MO Center= 1.1D-17, -2.3D-17, -3.1D-17, r^2= 1.1D-01 + 18 0.884049 1 Kr dxx 21 -0.645193 1 Kr dyy + 22 0.508988 1 Kr dyz 20 -0.413290 1 Kr dxz + 23 -0.238856 1 Kr dzz 19 0.178379 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.892038D+00 + MO Center= -2.7D-17, -1.4D-16, -2.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.690406 1 Kr dyz 19 -0.237493 1 Kr dxy - 20 -0.235828 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.892038D+00 - MO Center= -2.8D-18, -1.0D-16, -1.5D-16, r^2= 1.1D-01 + 22 1.541905 1 Kr dyz 19 -0.582192 1 Kr dxy + 20 0.380495 1 Kr dxz 18 -0.179884 1 Kr dxx + + Vector 13 Occ=1.000000D+00 E=-3.892038D+00 + MO Center= -1.8D-16, -3.8D-19, -1.2D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.936203 1 Kr dzz 21 -0.759921 1 Kr dyy - 18 -0.176283 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.892038D+00 - MO Center= -9.6D-17, -9.0D-17, -2.9D-17, r^2= 1.1D-01 + 20 1.330668 1 Kr dxz 19 -0.683523 1 Kr dxy + 22 -0.455160 1 Kr dyz 21 -0.415792 1 Kr dyy + 18 0.251867 1 Kr dxx 23 0.163925 1 Kr dzz + + Vector 14 Occ=1.000000D+00 E=-3.892038D+00 + MO Center= -2.6D-16, -1.3D-16, -1.2D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.979409 1 Kr dxx 21 -0.642082 1 Kr dyy - 23 -0.337327 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-1.186532D+00 - MO Center= -1.9D-15, -2.4D-15, -2.1D-15, r^2= 8.4D-01 + 19 1.458810 1 Kr dxy 20 0.846439 1 Kr dxz + 22 0.333406 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-1.186532D+00 + MO Center= -1.6D-15, -1.7D-15, -2.0D-15, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650074 1 Kr s 3 0.470395 1 Kr s 5 -0.434858 1 Kr s 2 0.165418 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-5.575132D-01 - MO Center= -3.2D-16, 3.1D-15, -5.7D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-5.575132D-01 + MO Center= 1.5D-15, 5.0D-17, -8.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.818867 1 Kr py 10 0.376085 1 Kr py - 14 -0.256084 1 Kr pz 12 -0.245809 1 Kr px - 16 0.236792 1 Kr py - - Vector 17 Occ=2.000000D+00 E=-5.575132D-01 - MO Center= 1.4D-15, 3.0D-15, 8.4D-15, r^2= 1.2D+00 + 12 0.769460 1 Kr px 14 -0.434398 1 Kr pz + 9 0.353393 1 Kr px 15 0.222505 1 Kr px + 11 -0.199508 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-5.575132D-01 + MO Center= 5.1D-15, 2.4D-15, 8.2D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.836194 1 Kr pz 11 0.384042 1 Kr pz - 13 0.293361 1 Kr py 17 0.241803 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-5.575132D-01 - MO Center= 5.8D-15, 1.2D-15, -7.1D-16, r^2= 1.2D+00 + 14 0.746789 1 Kr pz 12 0.451955 1 Kr px + 11 0.342981 1 Kr pz 17 0.215949 1 Kr pz + 9 0.207571 1 Kr px 13 0.185977 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-5.575132D-01 + MO Center= -1.0D-16, 4.7D-15, -7.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.851387 1 Kr px 9 0.391020 1 Kr px - 15 0.246196 1 Kr px 13 0.199852 1 Kr py - 14 -0.178171 1 Kr pz - + 13 0.863819 1 Kr py 10 0.396730 1 Kr py + 16 0.249791 1 Kr py 14 -0.223940 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 4.210171D-01 - MO Center= 4.0D-15, -1.8D-14, -2.9D-13, r^2= 3.6D+00 + MO Center= 8.4D-14, -3.5D-14, -8.6D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.271316 1 Kr pz 14 -1.096025 1 Kr pz - 11 -0.355773 1 Kr pz - + 17 -0.874058 1 Kr pz 15 0.854276 1 Kr px + 14 0.753542 1 Kr pz 12 -0.736487 1 Kr px + 16 -0.359155 1 Kr py 13 0.309634 1 Kr py + 11 0.244602 1 Kr pz 9 -0.239066 1 Kr px + Vector 20 Occ=0.000000D+00 E= 4.210171D-01 - MO Center= 6.8D-16, -3.2D-13, 2.0D-14, r^2= 3.6D+00 + MO Center= -1.7D-13, 8.7D-14, -2.1D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.271435 1 Kr py 13 -1.096128 1 Kr py - 10 -0.355806 1 Kr py - + 17 0.925735 1 Kr pz 14 -0.798093 1 Kr pz + 15 0.782332 1 Kr px 12 -0.674463 1 Kr px + 16 -0.392083 1 Kr py 13 0.338022 1 Kr py + 11 -0.259063 1 Kr pz 9 -0.218932 1 Kr px + Vector 21 Occ=0.000000D+00 E= 4.210171D-01 - MO Center= -3.2D-13, -7.0D-16, -4.2D-15, r^2= 3.6D+00 + MO Center= -1.6D-13, -3.5D-13, -1.3D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.273749 1 Kr px 12 -1.098123 1 Kr px - 9 -0.356454 1 Kr px - + 16 1.157599 1 Kr py 13 -0.997988 1 Kr py + 15 0.530025 1 Kr px 12 -0.456944 1 Kr px + 10 -0.323950 1 Kr py + Vector 22 Occ=0.000000D+00 E= 4.288875D-01 - MO Center= 3.1D-13, 3.3D-13, 2.8D-13, r^2= 2.8D+00 + MO Center= 2.5D-13, 3.0D-13, 3.0D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.639292 1 Kr s 4 1.893457 1 Kr s 24 -0.755700 1 Kr dxx 27 -0.755700 1 Kr dyy 29 -0.755700 1 Kr dzz 3 -0.328154 1 Kr s 2 0.187781 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.686943D-01 - MO Center= -7.7D-16, -6.9D-16, -5.9D-16, r^2= 1.2D+00 + MO Center= -4.5D-16, -1.0D-15, 7.9D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.432279 1 Kr dxy 28 0.872620 1 Kr dyz - 26 0.546909 1 Kr dxz 19 -0.311099 1 Kr dxy - 22 -0.189538 1 Kr dyz - + 24 0.881285 1 Kr dxx 27 -0.854011 1 Kr dyy + 25 0.292627 1 Kr dxy 18 -0.191420 1 Kr dxx + 21 0.185496 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 6.686943D-01 - MO Center= -6.7D-16, -6.3D-17, -9.2D-17, r^2= 1.2D+00 + MO Center= 1.7D-16, -3.5D-16, -1.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.314028 1 Kr dxz 25 -0.937763 1 Kr dxy - 28 0.714499 1 Kr dyz 20 -0.285414 1 Kr dxz - 19 0.203687 1 Kr dxy 22 -0.155193 1 Kr dyz - + 29 1.001200 1 Kr dzz 24 -0.506368 1 Kr dxx + 27 -0.494832 1 Kr dyy 25 0.326707 1 Kr dxy + 23 -0.217466 1 Kr dzz + Vector 25 Occ=0.000000D+00 E= 6.686943D-01 - MO Center= 2.3D-16, -3.0D-16, -2.4D-16, r^2= 1.2D+00 + MO Center= -6.4D-16, -8.8D-16, -4.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.355132 1 Kr dyz 26 -1.044521 1 Kr dxz - 25 -0.430046 1 Kr dxy 22 -0.294342 1 Kr dyz - 20 0.226876 1 Kr dxz - + 25 1.292453 1 Kr dxy 28 1.101021 1 Kr dyz + 19 -0.280728 1 Kr dxy 26 0.250311 1 Kr dxz + 22 -0.239148 1 Kr dyz 27 0.234448 1 Kr dyy + 29 -0.157965 1 Kr dzz + Vector 26 Occ=0.000000D+00 E= 6.686943D-01 - MO Center= -8.4D-16, -5.2D-16, -1.6D-16, r^2= 1.2D+00 + MO Center= -1.6D-16, -4.7D-16, 1.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.010892 1 Kr dyy 24 -0.616204 1 Kr dxx - 29 -0.394688 1 Kr dzz 21 -0.219571 1 Kr dyy - + 28 1.319478 1 Kr dyz 25 -1.119853 1 Kr dxy + 22 -0.286598 1 Kr dyz 26 0.286071 1 Kr dxz + 19 0.243238 1 Kr dxy + Vector 27 Occ=0.000000D+00 E= 6.686943D-01 - MO Center= -4.9D-17, -2.0D-17, -3.8D-16, r^2= 1.2D+00 + MO Center= -4.2D-16, 9.7D-17, -1.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.939064 1 Kr dzz 24 -0.810026 1 Kr dxx - 23 -0.203970 1 Kr dzz 18 0.175942 1 Kr dxx - + 26 1.723921 1 Kr dxz 28 -0.378843 1 Kr dyz + 20 -0.374445 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 2.058708D+00 - MO Center= -1.8D-16, -2.5D-16, -2.8D-16, r^2= 1.7D+00 + MO Center= -2.8D-16, -1.9D-16, -1.9D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.951030 1 Kr s 24 -1.955121 1 Kr dxx 27 -1.955121 1 Kr dyy 29 -1.955121 1 Kr dzz 3 -0.930234 1 Kr s 4 -0.573479 1 Kr s 2 -0.165082 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-8.408485D+00 + MO Center= 4.0D-16, -5.6D-17, 1.0D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.028327 1 Kr px 6 -0.424592 1 Kr px + 10 -0.349917 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-8.408485D+00 + MO Center= -7.3D-17, 2.9D-17, 5.0D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.013506 1 Kr pz 8 -0.418473 1 Kr pz + 10 -0.334221 1 Kr py 9 -0.239149 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.892038D+00 + MO Center= 1.5D-17, -2.4D-16, -3.2D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.978803 1 Kr dyy 23 -0.602159 1 Kr dzz + 18 -0.376644 1 Kr dxx 20 0.210059 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.892038D+00 + MO Center= -1.3D-16, -4.3D-18, 3.0D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.618575 1 Kr dxy 22 -0.424722 1 Kr dyz + 20 0.301790 1 Kr dxz + + Vector 12 Occ=1.000000D+00 E=-3.892038D+00 + MO Center= -1.5D-16, -3.9D-17, -1.9D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.908672 1 Kr dxx 23 -0.775902 1 Kr dzz + 19 0.259522 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.892038D+00 + MO Center= -1.6D-16, -1.6D-16, -1.6D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.285772 1 Kr dyz 20 1.128057 1 Kr dxz + + Vector 14 Occ=1.000000D+00 E=-3.892038D+00 + MO Center= 5.6D-18, -1.2D-17, 2.8D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.248246 1 Kr dxz 22 -1.061970 1 Kr dyz + 19 -0.518417 1 Kr dxy + + Vector 15 Occ=1.000000D+00 E=-1.186532D+00 + MO Center= -1.7D-15, -1.8D-15, -2.0D-15, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.650074 1 Kr s 3 0.470395 1 Kr s + 5 -0.434858 1 Kr s 2 0.165418 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-5.575132D-01 + MO Center= 7.4D-15, 1.6D-15, 3.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.799508 1 Kr px 14 0.374231 1 Kr pz + 9 0.367193 1 Kr px 15 0.231194 1 Kr px + 11 0.171875 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-5.575132D-01 + MO Center= 4.5D-16, 1.1D-15, 7.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.657388 1 Kr pz 13 -0.564075 1 Kr py + 11 0.301921 1 Kr pz 10 -0.259065 1 Kr py + 12 -0.214954 1 Kr px 17 0.190097 1 Kr pz + 16 -0.163114 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-5.575132D-01 + MO Center= -1.9D-15, 4.5D-15, 3.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.679029 1 Kr py 14 0.473642 1 Kr pz + 12 -0.333357 1 Kr px 10 0.311861 1 Kr py + 11 0.217532 1 Kr pz 16 0.196355 1 Kr py + 9 -0.153102 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 4.210171D-01 + MO Center= -3.4D-14, -3.7D-14, 5.1D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.899682 1 Kr pz 14 -0.775633 1 Kr pz + 16 -0.676806 1 Kr py 15 -0.596038 1 Kr px + 13 0.583488 1 Kr py 12 0.513855 1 Kr px + 11 -0.251773 1 Kr pz 10 0.189402 1 Kr py + 9 0.166799 1 Kr px + + Vector 20 Occ=0.000000D+00 E= 4.210171D-01 + MO Center= -1.5D-13, 7.3D-14, -4.6D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.108132 1 Kr px 12 -0.955341 1 Kr px + 16 -0.532479 1 Kr py 13 0.459060 1 Kr py + 17 0.333565 1 Kr pz 9 -0.310106 1 Kr px + 14 -0.287573 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 4.210171D-01 + MO Center= -7.0D-14, -3.3D-13, -3.0D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.938699 1 Kr py 17 0.837891 1 Kr pz + 13 -0.809270 1 Kr py 14 -0.722362 1 Kr pz + 10 -0.262691 1 Kr py 11 -0.234481 1 Kr pz + 15 0.198845 1 Kr px 12 -0.171428 1 Kr px + + Vector 22 Occ=0.000000D+00 E= 4.288875D-01 + MO Center= 2.5D-13, 2.9D-13, 2.9D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.639292 1 Kr s 4 1.893457 1 Kr s + 24 -0.755700 1 Kr dxx 27 -0.755700 1 Kr dyy + 29 -0.755700 1 Kr dzz 3 -0.328154 1 Kr s + 2 0.187781 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.686943D-01 + MO Center= -8.8D-16, -3.0D-16, -8.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.520215 1 Kr dxz 25 0.748840 1 Kr dxy + 20 -0.330199 1 Kr dxz 29 0.241934 1 Kr dzz + 28 0.237520 1 Kr dyz 27 -0.178078 1 Kr dyy + 19 -0.162652 1 Kr dxy + + Vector 24 Occ=0.000000D+00 E= 6.686943D-01 + MO Center= 1.1D-16, -2.2D-16, 1.9D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.938873 1 Kr dxx 27 -0.809701 1 Kr dyy + 18 -0.203928 1 Kr dxx 21 0.175871 1 Kr dyy + + Vector 25 Occ=0.000000D+00 E= 6.686943D-01 + MO Center= -1.7D-16, -4.7D-16, -1.4D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.979618 1 Kr dzz 27 -0.589065 1 Kr dyy + 24 -0.390553 1 Kr dxx 26 -0.336330 1 Kr dxz + 25 -0.247901 1 Kr dxy 23 -0.212778 1 Kr dzz + 28 -0.154728 1 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 6.686943D-01 + MO Center= 2.1D-16, -9.2D-16, -6.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.707788 1 Kr dyz 25 -0.427044 1 Kr dxy + 22 -0.370941 1 Kr dyz + + Vector 27 Occ=0.000000D+00 E= 6.686943D-01 + MO Center= -9.5D-16, 3.2D-16, -3.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.520589 1 Kr dxy 26 -0.826666 1 Kr dxz + 28 0.336884 1 Kr dyz 19 -0.330280 1 Kr dxy + 20 0.179556 1 Kr dxz + + Vector 28 Occ=0.000000D+00 E= 2.058708D+00 + MO Center= -2.2D-16, -1.8D-16, -2.1D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.951030 1 Kr s 24 -1.955121 1 Kr dxx + 27 -1.955121 1 Kr dyy 29 -1.955121 1 Kr dzz + 3 -0.930234 1 Kr s 4 -0.573479 1 Kr s + 2 -0.165082 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 4.6s wall: 4.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 8 9 10 + overlap 1.000 1.000 0.975 0.969 0.987 1.000 0.861 0.799 0.802 0.733 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 13 14 11 15 18 16 17 19 20 + overlap 0.713 0.774 0.869 0.844 1.000 0.687 0.835 0.800 0.649 0.853 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 24 25 27 26 23 28 29 + overlap 0.756 1.000 0.972 0.917 0.674 0.875 0.817 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.91E-4 1.93E-4 1.95E-4 4.88E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.22E-2 6.40E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.42 0.43 0.43 0.43 0.43 0.43 0.11 0.0 0.0 0.0 +dft:xcrho 36 40 44 0.15 0.15 0.15 0.15 0.15 0.15 3.50E-3 0.0 0.0 0.0 +dft:tabcd 36 40 44 8.80E-2 9.35E-2 9.80E-2 9.18E-2 9.49E-2 9.87E-2 2.24E-3 0.0 0.0 0.0 +dft:ebf 36 40 44 2.80E-2 3.15E-2 3.40E-2 2.77E-2 2.86E-2 2.94E-2 6.69E-4 0.0 0.0 0.0 +dft:excf 36 40 44 2.90E-2 3.12E-2 3.40E-2 2.88E-2 3.04E-2 3.16E-2 7.19E-4 0.0 0.0 0.0 +dft:diag 9 9 9 9.99E-4 1.75E-3 2.00E-3 1.21E-3 1.21E-3 1.22E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.00E-5 3.20E-5 3.41E-5 8.52E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 9.65E-4 9.67E-4 9.68E-4 1.21E-4 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 2.25E-3 3.00E-3 3.26E-3 3.26E-3 3.26E-3 8.15E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.42 0.43 0.43 0.43 0.43 0.43 0.11 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.75E-3 2.00E-3 2.45E-3 2.51E-3 2.53E-3 4.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.75E-3 6.00E-3 7.86E-3 7.88E-3 7.88E-3 7.88E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.50 0.50 0.50 0.51 0.51 0.51 0.51 0.0 0.0 0.0 +dft:total 1 1 1 0.51 0.52 0.52 0.53 0.53 0.53 0.53 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.62D+02 + with a timing overhead of 1.05D-04s + + + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cpwb6k uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F T F F F 1.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -20534,12 +32119,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + PWB6K Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -20551,7 +32136,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20566,7 +32151,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20575,18 +32160,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PWB6K Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -20595,213 +32174,520 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 30.4 + Time prior to 1st pass: 30.4 - Time after variat. SCF: 312.1 - Time prior to 1st pass: 312.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.5077403175 -2.75D+03 4.82D-03 7.43D-03 313.1 - d= 0,ls=0.0,diis 2 -2753.5087390026 -9.99D-04 6.92D-04 4.86D-04 314.1 - d= 0,ls=0.0,diis 3 -2753.5087740815 -3.51D-05 1.01D-04 3.54D-06 315.1 - d= 0,ls=0.0,diis 4 -2753.5087744442 -3.63D-07 6.16D-06 1.72D-08 316.1 + d= 0,ls=0.0,diis 1 -2753.5077403148 -2.75D+03 2.41D-03 1.86D-03 30.5 + 2.41D-03 1.86D-03 + d= 0,ls=0.0,diis 2 -2753.5087390003 -9.99D-04 3.46D-04 1.22D-04 30.6 + 3.46D-04 1.22D-04 + d= 0,ls=0.0,diis 3 -2753.5087740792 -3.51D-05 5.03D-05 8.84D-07 30.7 + 5.03D-05 8.84D-07 + d= 0,ls=0.0,diis 4 -2753.5087744419 -3.63D-07 3.08D-06 4.31D-09 30.8 + 3.08D-06 4.31D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.508774444209 - One electron energy = -3828.884339832869 - Coulomb energy = 1171.098494850977 - Exchange-Corr. energy = -95.722929462317 + Total DFT energy = -2753.508774441914 + One electron energy = -3828.884340023777 + Coulomb energy = 1171.098495050450 + Exchange-Corr. energy = -95.722929468587 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999988170 - Total iterative time = 4.0s + Total iterative time = 0.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-8.408405D+00 - MO Center= 1.8D-16, -4.0D-17, 2.0D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-8.408405D+00 + MO Center= 3.5D-16, 3.4D-16, -2.0D-18, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.937545 1 Kr py 11 -0.409661 1 Kr pz - 7 -0.387115 1 Kr py 9 -0.386373 1 Kr px - 8 0.169150 1 Kr pz 6 0.159534 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-8.408405D+00 - MO Center= 1.3D-15, 6.5D-16, 6.5D-16, r^2= 9.7D-02 + 11 -0.759578 1 Kr pz 9 0.744885 1 Kr px + 8 0.313632 1 Kr pz 6 -0.307565 1 Kr px + 10 0.253541 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-8.408405D+00 + MO Center= 3.8D-16, -1.1D-16, 2.7D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.854878 1 Kr px 10 0.536415 1 Kr py - 11 0.421353 1 Kr pz 6 -0.352982 1 Kr px - 7 -0.221487 1 Kr py 8 -0.173978 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.890977D+00 - MO Center= -7.2D-18, 1.8D-19, -2.0D-16, r^2= 1.1D-01 + 9 0.704058 1 Kr px 10 -0.701593 1 Kr py + 11 0.456252 1 Kr pz 6 -0.290707 1 Kr px + 7 0.289690 1 Kr py 8 -0.188388 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.890977D+00 + MO Center= 2.0D-17, -1.2D-16, -7.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.679721 1 Kr dxz 22 -0.386854 1 Kr dyz - - Vector 11 Occ=2.000000D+00 E=-3.890977D+00 - MO Center= -8.1D-17, -1.9D-16, -2.0D-16, r^2= 1.1D-01 + 21 0.904081 1 Kr dyy 23 -0.755816 1 Kr dzz + 20 0.349075 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.890977D+00 + MO Center= -1.7D-16, -6.0D-17, -5.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.652995 1 Kr dyz 20 0.377566 1 Kr dxz - 19 0.309186 1 Kr dxy - - Vector 12 Occ=2.000000D+00 E=-3.890977D+00 - MO Center= -6.6D-17, -1.7D-16, 2.0D-17, r^2= 1.1D-01 + 18 0.967070 1 Kr dxx 23 -0.572817 1 Kr dzz + 21 -0.394254 1 Kr dyy 20 0.300636 1 Kr dxz + 22 -0.207991 1 Kr dyz + + Vector 12 Occ=1.000000D+00 E=-3.890977D+00 + MO Center= 1.7D-18, -1.3D-16, -8.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.695741 1 Kr dxy 22 -0.297584 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.890977D+00 - MO Center= -2.0D-16, -1.5D-16, -6.0D-18, r^2= 1.1D-01 + 22 1.581139 1 Kr dyz 19 0.409532 1 Kr dxy + 20 -0.410335 1 Kr dxz 23 -0.209165 1 Kr dzz + + Vector 13 Occ=1.000000D+00 E=-3.890977D+00 + MO Center= -1.5D-16, -1.6D-16, -2.3D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.942577 1 Kr dyy 18 -0.747551 1 Kr dxx - 23 -0.195026 1 Kr dzz - - Vector 14 Occ=2.000000D+00 E=-3.890977D+00 - MO Center= -8.5D-17, -4.7D-17, 1.5D-17, r^2= 1.1D-01 + 20 1.287000 1 Kr dxz 19 1.097905 1 Kr dxy + 23 0.174857 1 Kr dzz + + Vector 14 Occ=1.000000D+00 E=-3.890977D+00 + MO Center= -2.2D-16, -8.2D-17, 3.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.975879 1 Kr dzz 18 -0.656947 1 Kr dxx - 21 -0.318932 1 Kr dyy - - Vector 15 Occ=2.000000D+00 E=-1.185787D+00 - MO Center= -2.6D-15, -2.5D-15, -3.2D-15, r^2= 8.4D-01 + 19 1.261201 1 Kr dxy 20 -0.966661 1 Kr dxz + 22 -0.626537 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-1.185787D+00 + MO Center= -2.3D-15, -2.6D-15, -2.9D-15, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649681 1 Kr s 3 0.470133 1 Kr s 5 -0.434478 1 Kr s 2 0.165363 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-5.565825D-01 - MO Center= 7.1D-15, -7.9D-16, -4.6D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-5.565825D-01 + MO Center= -1.1D-15, 9.1D-17, 4.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.881665 1 Kr px 9 0.404928 1 Kr px - 15 0.254966 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-5.565825D-01 - MO Center= 1.7D-15, 8.8D-15, 8.1D-16, r^2= 1.2D+00 + 14 0.854097 1 Kr pz 11 0.392267 1 Kr pz + 12 -0.256521 1 Kr px 17 0.246994 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-5.565825D-01 + MO Center= 9.8D-15, 2.3D-15, 3.5D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.882922 1 Kr py 10 0.405505 1 Kr py - 16 0.255330 1 Kr py - - Vector 18 Occ=2.000000D+00 E=-5.565825D-01 - MO Center= -7.0D-16, 3.6D-16, 7.9D-15, r^2= 1.2D+00 + 12 0.835449 1 Kr px 9 0.383702 1 Kr px + 14 0.258279 1 Kr pz 15 0.241601 1 Kr px + 13 0.178447 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-5.565825D-01 + MO Center= -5.4D-16, 5.7D-15, 1.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.891202 1 Kr pz 11 0.409308 1 Kr pz - 17 0.257724 1 Kr pz - + 13 0.873752 1 Kr py 10 0.401294 1 Kr py + 16 0.252678 1 Kr py 12 -0.180964 1 Kr px + Vector 19 Occ=0.000000D+00 E= 4.228154D-01 - MO Center= -4.0D-13, 8.4D-15, 6.7D-16, r^2= 3.6D+00 + MO Center= 2.7D-14, -1.9D-14, -8.4D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.273596 1 Kr px 12 -1.098001 1 Kr px - 9 -0.356407 1 Kr px - + 15 1.002321 1 Kr px 12 -0.864128 1 Kr px + 16 -0.720890 1 Kr py 13 0.621499 1 Kr py + 17 -0.313720 1 Kr pz 9 -0.280493 1 Kr px + 14 0.270467 1 Kr pz 10 0.201736 1 Kr py + Vector 20 Occ=0.000000D+00 E= 4.228154D-01 - MO Center= -6.6D-15, -3.3D-13, -2.1D-15, r^2= 3.6D+00 + MO Center= -5.0D-14, -1.1D-13, 9.4D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.273567 1 Kr py 13 -1.097976 1 Kr py - 10 -0.356399 1 Kr py - + 16 0.916311 1 Kr py 13 -0.789976 1 Kr py + 17 -0.781986 1 Kr pz 14 0.674172 1 Kr pz + 15 0.414273 1 Kr px 12 -0.357156 1 Kr px + 10 -0.256424 1 Kr py 11 0.218834 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 4.228154D-01 - MO Center= -9.5D-16, 3.4D-15, -4.4D-13, r^2= 3.6D+00 + MO Center= -3.1D-13, -2.4D-13, -4.4D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.273835 1 Kr pz 14 -1.098208 1 Kr pz - 11 -0.356474 1 Kr pz - + 17 0.955420 1 Kr pz 14 -0.823693 1 Kr pz + 15 0.668192 1 Kr px 12 -0.576067 1 Kr px + 16 0.513266 1 Kr py 13 -0.442501 1 Kr py + 11 -0.267368 1 Kr pz 9 -0.186989 1 Kr px + Vector 22 Occ=0.000000D+00 E= 4.308596D-01 - MO Center= 4.0D-13, 3.2D-13, 4.4D-13, r^2= 2.8D+00 + MO Center= 3.3D-13, 3.6D-13, 3.5D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.639418 1 Kr s 4 1.893523 1 Kr s 24 -0.755797 1 Kr dxx 27 -0.755797 1 Kr dyy 29 -0.755797 1 Kr dzz 3 -0.328124 1 Kr s 2 0.187794 1 Kr s - - Vector 23 Occ=0.000000D+00 E= 6.700754D-01 - MO Center= -2.4D-16, 1.4D-16, 1.2D-15, r^2= 1.2D+00 + + Vector 23 Occ=0.000000D+00 E= 6.700755D-01 + MO Center= -2.0D-16, -7.6D-16, -5.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.745618 1 Kr dxz 20 -0.379188 1 Kr dxz - 25 0.204950 1 Kr dxy 28 0.165027 1 Kr dyz - - Vector 24 Occ=0.000000D+00 E= 6.700754D-01 - MO Center= 1.1D-16, -1.1D-15, -1.2D-16, r^2= 1.2D+00 + 28 1.716556 1 Kr dyz 26 0.409413 1 Kr dxz + 22 -0.372875 1 Kr dyz + + Vector 24 Occ=0.000000D+00 E= 6.700755D-01 + MO Center= -7.4D-16, -4.9D-16, -8.1D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.454425 1 Kr dyz 25 -0.999475 1 Kr dxy - 22 -0.315935 1 Kr dyz 19 0.217109 1 Kr dxy - - Vector 25 Occ=0.000000D+00 E= 6.700754D-01 - MO Center= -1.0D-15, -6.1D-16, -7.6D-16, r^2= 1.2D+00 + 25 1.690954 1 Kr dxy 26 0.480929 1 Kr dxz + 19 -0.367314 1 Kr dxy + + Vector 25 Occ=0.000000D+00 E= 6.700755D-01 + MO Center= -7.3D-16, -6.9D-16, 1.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.282163 1 Kr dxy 28 0.883858 1 Kr dyz - 29 -0.435961 1 Kr dzz 27 0.342615 1 Kr dyy - 19 -0.278515 1 Kr dxy 26 -0.243734 1 Kr dxz - 22 -0.191994 1 Kr dyz - - Vector 26 Occ=0.000000D+00 E= 6.700754D-01 - MO Center= 2.2D-17, -5.1D-17, -3.5D-16, r^2= 1.2D+00 + 24 0.957828 1 Kr dxx 27 -0.779000 1 Kr dyy + 18 -0.208062 1 Kr dxx 29 -0.178828 1 Kr dzz + 21 0.169217 1 Kr dyy + + Vector 26 Occ=0.000000D+00 E= 6.700755D-01 + MO Center= 1.5D-16, -7.1D-17, 1.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.868395 1 Kr dyy 29 -0.705074 1 Kr dzz - 25 -0.626786 1 Kr dxy 28 -0.399491 1 Kr dyz - 21 -0.188635 1 Kr dyy 24 -0.163320 1 Kr dxx - 23 0.153158 1 Kr dzz - - Vector 27 Occ=0.000000D+00 E= 6.700754D-01 - MO Center= -5.9D-16, -1.9D-16, -3.3D-16, r^2= 1.2D+00 + 29 1.002405 1 Kr dzz 27 -0.656073 1 Kr dyy + 24 -0.346332 1 Kr dxx 23 -0.217745 1 Kr dzz + + Vector 27 Occ=0.000000D+00 E= 6.700755D-01 + MO Center= -7.7D-16, 1.6D-16, -2.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.001489 1 Kr dxx 29 -0.592989 1 Kr dzz - 27 -0.408500 1 Kr dyy 18 -0.217546 1 Kr dxx - 25 -0.197778 1 Kr dxy 28 -0.182999 1 Kr dyz - + 26 1.647411 1 Kr dxz 25 -0.501404 1 Kr dxy + 28 -0.382194 1 Kr dyz 20 -0.357856 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 2.061489D+00 - MO Center= -2.6D-16, -2.2D-16, -2.7D-16, r^2= 1.7D+00 + MO Center= -2.5D-16, -2.0D-16, -2.7D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.951007 1 Kr s 24 -1.955114 1 Kr dxx 27 -1.955114 1 Kr dyy 29 -1.955114 1 Kr dzz 3 -0.930028 1 Kr s 4 -0.573793 1 Kr s 2 -0.165157 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-8.408405D+00 + MO Center= 1.1D-16, 9.1D-17, 3.9D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.952192 1 Kr pz 10 -0.536149 1 Kr py + 8 -0.393163 1 Kr pz 7 0.221377 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-8.408405D+00 + MO Center= 1.3D-16, 1.3D-16, 1.7D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.902475 1 Kr px 10 -0.555341 1 Kr py + 6 -0.372634 1 Kr px 11 -0.270614 1 Kr pz + 7 0.229302 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.890977D+00 + MO Center= -2.5D-16, -5.8D-17, -2.0D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.981231 1 Kr dxx 21 -0.627144 1 Kr dyy + 23 -0.354087 1 Kr dzz + + Vector 11 Occ=1.000000D+00 E=-3.890977D+00 + MO Center= -4.0D-18, -2.4D-16, -1.8D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.346750 1 Kr dyz 23 0.558287 1 Kr dzz + 21 -0.500983 1 Kr dyy 19 -0.160543 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.890977D+00 + MO Center= -5.2D-18, -1.1D-16, -1.9D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.064957 1 Kr dyz 23 -0.741754 1 Kr dzz + 21 0.586641 1 Kr dyy 18 0.155113 1 Kr dxx + + Vector 13 Occ=1.000000D+00 E=-3.890977D+00 + MO Center= -9.8D-17, -1.9D-17, -2.1D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.716015 1 Kr dxz 19 0.159720 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.890977D+00 + MO Center= -9.4D-17, -1.1D-16, 2.8D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.708819 1 Kr dxy 20 -0.160456 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-1.185787D+00 + MO Center= -2.4D-15, -1.5D-15, -1.7D-15, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.649681 1 Kr s 3 0.470133 1 Kr s + 5 -0.434478 1 Kr s 2 0.165363 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-5.565825D-01 + MO Center= 1.1D-16, -7.1D-16, 4.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.867192 1 Kr pz 11 0.398281 1 Kr pz + 17 0.250781 1 Kr pz 13 -0.202159 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-5.565825D-01 + MO Center= 5.1D-15, 9.1D-15, 2.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.761407 1 Kr py 12 0.417297 1 Kr px + 10 0.349696 1 Kr py 16 0.220189 1 Kr py + 14 0.206516 1 Kr pz 9 0.191655 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-5.565825D-01 + MO Center= 4.3D-15, -5.6D-17, 3.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.786608 1 Kr px 13 -0.419425 1 Kr py + 9 0.361271 1 Kr px 15 0.227477 1 Kr px + 10 -0.192632 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 4.228154D-01 + MO Center= -1.9D-14, -3.1D-13, 6.1D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.246525 1 Kr py 13 -1.074663 1 Kr py + 10 -0.348832 1 Kr py 17 -0.250534 1 Kr pz + 14 0.215992 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 4.228154D-01 + MO Center= -2.9D-13, -6.9D-14, -4.4D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.047865 1 Kr pz 14 -0.903393 1 Kr pz + 15 0.705053 1 Kr px 12 -0.607845 1 Kr px + 11 -0.293238 1 Kr pz 9 -0.197304 1 Kr px + 16 0.166222 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 4.228154D-01 + MO Center= -4.0D-14, 7.9D-15, 2.6D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.058061 1 Kr px 12 -0.912183 1 Kr px + 17 -0.679678 1 Kr pz 14 0.585969 1 Kr pz + 9 -0.296091 1 Kr px 16 -0.203211 1 Kr py + 11 0.190204 1 Kr pz 13 0.175194 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 4.308596D-01 + MO Center= 3.5D-13, 3.6D-13, 3.5D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.639418 1 Kr s 4 1.893523 1 Kr s + 24 -0.755797 1 Kr dxx 27 -0.755797 1 Kr dyy + 29 -0.755797 1 Kr dzz 3 -0.328124 1 Kr s + 2 0.187794 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.700755D-01 + MO Center= -2.6D-15, -7.1D-16, -2.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.925541 1 Kr dxx 27 -0.831505 1 Kr dyy + 18 -0.201049 1 Kr dxx 21 0.180622 1 Kr dyy + + Vector 24 Occ=0.000000D+00 E= 6.700755D-01 + MO Center= -2.5D-16, 2.8D-16, -3.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.012792 1 Kr dzz 27 -0.585932 1 Kr dyy + 24 -0.426860 1 Kr dxx 23 -0.220002 1 Kr dzz + + Vector 25 Occ=0.000000D+00 E= 6.700755D-01 + MO Center= -3.0D-16, -1.0D-15, -3.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.405452 1 Kr dyz 25 1.019456 1 Kr dxy + 22 -0.305297 1 Kr dyz 26 0.297328 1 Kr dxz + 19 -0.221449 1 Kr dxy + + Vector 26 Occ=0.000000D+00 E= 6.700755D-01 + MO Center= -2.5D-16, 5.0D-17, -2.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.496293 1 Kr dxz 25 -0.879799 1 Kr dxy + 20 -0.325029 1 Kr dxz 28 0.317028 1 Kr dyz + 19 0.191113 1 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.700755D-01 + MO Center= -1.0D-16, -4.7D-16, -1.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.141214 1 Kr dxy 28 -1.014300 1 Kr dyz + 26 0.886312 1 Kr dxz 19 -0.247898 1 Kr dxy + 22 0.220329 1 Kr dyz 20 -0.192527 1 Kr dxz + + Vector 28 Occ=0.000000D+00 E= 2.061489D+00 + MO Center= -3.0D-16, -2.2D-16, -2.2D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.951007 1 Kr s 24 -1.955114 1 Kr dxx + 27 -1.955114 1 Kr dyy 29 -1.955114 1 Kr dzz + 3 -0.930028 1 Kr s 4 -0.573793 1 Kr s + 2 -0.165157 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 4.6s wall: 4.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 8 9 12 + overlap 1.000 1.000 0.992 0.710 0.718 1.000 0.964 0.746 0.754 0.669 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 13 14 15 16 18 17 21 19 + overlap 0.950 0.711 0.806 0.743 1.000 0.958 0.717 0.736 0.875 0.845 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 25 27 23 24 26 28 29 + overlap 0.960 1.000 0.825 0.804 0.995 0.994 0.895 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.91E-4 1.92E-4 1.94E-4 4.85E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.25E-2 6.30E-2 6.42E-2 6.42E-2 6.42E-2 6.42E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.43 0.43 0.43 0.43 0.43 0.43 0.11 0.0 0.0 0.0 +dft:xcrho 32 40 44 0.15 0.15 0.16 0.15 0.15 0.16 3.60E-3 0.0 0.0 0.0 +dft:tabcd 32 40 44 9.60E-2 9.67E-2 9.80E-2 9.38E-2 9.56E-2 9.75E-2 2.22E-3 0.0 0.0 0.0 +dft:ebf 32 40 44 2.70E-2 2.92E-2 3.20E-2 2.77E-2 2.86E-2 3.02E-2 6.86E-4 0.0 0.0 0.0 +dft:excf 32 40 44 2.30E-2 2.72E-2 3.10E-2 2.87E-2 3.05E-2 3.26E-2 7.41E-4 0.0 0.0 0.0 +dft:diag 9 9 9 1.00E-3 1.75E-3 2.00E-3 1.23E-3 1.23E-3 1.23E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.03E-5 3.19E-5 3.29E-5 8.23E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 2.50E-4 1.00E-3 9.69E-4 9.70E-4 9.73E-4 1.22E-4 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.25E-3 3.00E-3 3.26E-3 3.26E-3 3.26E-3 8.16E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.43 0.43 0.43 0.43 0.43 0.43 0.11 0.0 0.0 0.0 +dft:dgemm 61 61 61 2.00E-3 2.25E-3 3.00E-3 2.46E-3 2.53E-3 2.55E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 5.00E-3 7.00E-3 7.66E-3 7.68E-3 7.68E-3 7.68E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.50 0.51 0.51 0.51 0.51 0.51 0.51 0.0 0.0 0.0 +dft:total 1 1 1 0.51 0.52 0.53 0.53 0.53 0.53 0.53 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.62D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cvs98 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F T F F F 1.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -20819,12 +32705,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VS98 Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -20836,7 +32722,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20851,7 +32737,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20860,18 +32746,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VS98 Correlation (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -20880,215 +32760,523 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 30.9 + Time prior to 1st pass: 30.9 - Time after variat. SCF: 316.7 - Time prior to 1st pass: 316.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.3900293585 -2.75D+03 3.39D-03 4.90D-02 317.7 - d= 0,ls=0.0,diis 2 -2753.3905918946 -5.63D-04 4.65D-04 8.83D-05 318.7 - d= 0,ls=0.0,diis 3 -2753.3905981358 -6.24D-06 6.93D-05 2.06D-06 319.7 - d= 0,ls=0.0,diis 4 -2753.3905983487 -2.13D-07 1.06D-05 7.24D-08 320.7 - d= 0,ls=0.0,diis 5 -2753.3905983546 -5.93D-09 6.90D-07 1.77D-10 321.6 + d= 0,ls=0.0,diis 1 -2753.3900293580 -2.75D+03 1.70D-03 1.23D-02 31.0 + 1.70D-03 1.23D-02 + d= 0,ls=0.0,diis 2 -2753.3905918941 -5.63D-04 2.33D-04 2.21D-05 31.1 + 2.33D-04 2.21D-05 + d= 0,ls=0.0,diis 3 -2753.3905981353 -6.24D-06 3.46D-05 5.15D-07 31.2 + 3.46D-05 5.15D-07 + d= 0,ls=0.0,diis 4 -2753.3905983482 -2.13D-07 5.29D-06 1.81D-08 31.3 + 5.29D-06 1.81D-08 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.390598354603 - One electron energy = -3828.142487732236 - Coulomb energy = 1170.334750562989 - Exchange-Corr. energy = -95.582861185356 + Total DFT energy = -2753.390598348177 + One electron energy = -3828.144568157807 + Coulomb energy = 1170.336918320963 + Exchange-Corr. energy = -95.582948511333 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 35.999999986931 + Numeric. integr. density = 35.999999986932 - Total iterative time = 4.9s + Total iterative time = 0.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-8.418392D+00 - MO Center= 3.2D-14, 3.7D-14, 9.6D-15, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-8.418390D+00 + MO Center= 1.6D-13, -4.4D-14, 3.7D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.838295 1 Kr py 9 0.698869 1 Kr px - 7 -0.345811 1 Kr py 6 -0.288295 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-8.418392D+00 - MO Center= 8.6D-15, 4.6D-15, 6.4D-15, r^2= 9.7D-02 + 10 -0.770422 1 Kr py 9 0.757913 1 Kr px + 7 0.317812 1 Kr py 6 -0.312652 1 Kr px + 11 -0.174868 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-8.418390D+00 + MO Center= 9.1D-14, 1.1D-13, -3.9D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.842183 1 Kr px 10 -0.698705 1 Kr py - 6 -0.347415 1 Kr px 7 0.288228 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.882243D+00 - MO Center= -5.5D-15, 1.5D-15, -7.0D-15, r^2= 1.1D-01 + 11 0.932522 1 Kr pz 10 -0.495626 1 Kr py + 8 -0.384681 1 Kr pz 9 -0.288651 1 Kr px + 7 0.204454 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.882241D+00 + MO Center= -3.4D-14, -8.5D-14, -3.3D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.681902 1 Kr dxz 22 -0.364499 1 Kr dyz - - Vector 11 Occ=2.000000D+00 E=-3.882243D+00 - MO Center= -4.6D-15, -7.2D-15, 1.4D-15, r^2= 1.1D-01 + 21 0.978539 1 Kr dyy 18 -0.494894 1 Kr dxx + 23 -0.483645 1 Kr dzz 20 -0.223907 1 Kr dxz + 19 0.157676 1 Kr dxy 22 0.156067 1 Kr dyz + + Vector 11 Occ=1.000000D+00 E=-3.882241D+00 + MO Center= -7.8D-14, -1.7D-14, -5.4D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.645523 1 Kr dxy 22 -0.512409 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.882243D+00 - MO Center= -4.4D-15, -8.8D-15, -9.1D-15, r^2= 1.1D-01 + 18 0.845146 1 Kr dxx 23 -0.817941 1 Kr dzz + 19 0.435496 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.882241D+00 + MO Center= -2.4D-14, 2.2D-14, -3.9D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.604731 1 Kr dyz 19 0.502704 1 Kr dxy - 20 0.377987 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.882243D+00 - MO Center= -9.6D-16, -4.3D-15, -9.1D-15, r^2= 1.1D-01 + 20 1.505298 1 Kr dxz 22 -0.580731 1 Kr dyz + 19 -0.469029 1 Kr dxy 23 -0.208762 1 Kr dzz + 21 0.171820 1 Kr dyy + + Vector 13 Occ=1.000000D+00 E=-3.882241D+00 + MO Center= -7.5D-14, -7.8D-14, -8.1D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.972891 1 Kr dzz 21 -0.667560 1 Kr dyy - 18 -0.305330 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.882243D+00 - MO Center= -8.4D-15, -5.2D-15, -2.7D-16, r^2= 1.1D-01 + 19 1.176263 1 Kr dxy 22 0.939400 1 Kr dyz + 20 0.791028 1 Kr dxz 23 0.160713 1 Kr dzz + + Vector 14 Occ=1.000000D+00 E=-3.882241D+00 + MO Center= 5.9D-15, -4.7D-14, 1.9D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.947014 1 Kr dxx 21 -0.737927 1 Kr dyy - 23 -0.209087 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-1.178079D+00 - MO Center= -2.2D-13, -2.2D-13, -2.2D-13, r^2= 8.4D-01 + 22 1.314343 1 Kr dyz 19 -1.074242 1 Kr dxy + + Vector 15 Occ=1.000000D+00 E=-1.178081D+00 + MO Center= -1.5D-13, -1.5D-13, -1.5D-13, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.642243 1 Kr s 3 0.467379 1 Kr s - 5 -0.430198 1 Kr s 2 0.162657 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-5.550120D-01 - MO Center= 2.7D-13, -1.3D-13, 6.9D-14, r^2= 1.2D+00 + 4 0.642248 1 Kr s 3 0.467380 1 Kr s + 5 -0.430193 1 Kr s 2 0.162658 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-5.550119D-01 + MO Center= -4.7D-14, -2.3D-14, 4.1D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.762999 1 Kr px 13 -0.401582 1 Kr py - 9 0.350169 1 Kr px 15 0.234923 1 Kr px - 10 -0.184301 1 Kr py 14 0.181166 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-5.550120D-01 - MO Center= -6.1D-14, 9.3D-14, 4.9D-13, r^2= 1.2D+00 + 14 0.787054 1 Kr pz 11 0.361209 1 Kr pz + 12 -0.304931 1 Kr px 13 -0.252624 1 Kr py + 17 0.242330 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-5.550119D-01 + MO Center= 1.8D-13, -1.2D-14, 8.9D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.858741 1 Kr pz 11 0.394108 1 Kr pz - 17 0.264401 1 Kr pz 13 0.154074 1 Kr py - - Vector 18 Occ=2.000000D+00 E=-5.550120D-01 - MO Center= 3.0D-13, 5.5D-13, -4.7D-14, r^2= 1.2D+00 + 12 0.637780 1 Kr px 13 -0.605567 1 Kr py + 9 0.292701 1 Kr px 10 -0.277918 1 Kr py + 15 0.196369 1 Kr px 16 -0.186451 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-5.550119D-01 + MO Center= 1.5D-12, 1.7D-12, 1.1D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.768927 1 Kr py 12 0.423093 1 Kr px - 10 0.352890 1 Kr py 16 0.236748 1 Kr py - 9 0.194173 1 Kr px - - Vector 19 Occ=0.000000D+00 E= 3.934129D-01 - MO Center= -2.7D-11, 6.1D-13, 3.7D-12, r^2= 3.6D+00 + 13 0.587983 1 Kr py 12 0.525841 1 Kr px + 14 0.392456 1 Kr pz 10 0.269848 1 Kr py + 9 0.241328 1 Kr px 16 0.181037 1 Kr py + 11 0.180113 1 Kr pz 15 0.161904 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 3.934124D-01 + MO Center= 6.5D-12, -1.0D-10, 1.3D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.258818 1 Kr px 12 -1.096679 1 Kr px - 9 -0.355893 1 Kr px 17 -0.174098 1 Kr pz - 14 0.151674 1 Kr pz - - Vector 20 Occ=0.000000D+00 E= 3.934129D-01 - MO Center= -4.8D-12, 1.3D-12, -3.5D-11, r^2= 3.6D+00 + 16 1.257160 1 Kr py 13 -1.095235 1 Kr py + 10 -0.355425 1 Kr py 17 -0.168872 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.934124D-01 + MO Center= -3.1D-11, -2.4D-11, -1.6D-10, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.258418 1 Kr pz 14 -1.096330 1 Kr pz - 11 -0.355780 1 Kr pz 15 0.172964 1 Kr px - 12 -0.150686 1 Kr px - - Vector 21 Occ=0.000000D+00 E= 3.934129D-01 - MO Center= -9.5D-13, -3.4D-11, -1.2D-12, r^2= 3.6D+00 + 17 1.234915 1 Kr pz 14 -1.075856 1 Kr pz + 11 -0.349136 1 Kr pz 15 0.240319 1 Kr px + 12 -0.209366 1 Kr px 16 0.181637 1 Kr py + 13 -0.158242 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 3.934124D-01 + MO Center= -1.0D-10, -4.0D-12, 2.0D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.269923 1 Kr py 13 -1.106353 1 Kr py - 10 -0.359033 1 Kr py - - Vector 22 Occ=0.000000D+00 E= 4.031821D-01 - MO Center= 3.2D-11, 3.2D-11, 3.2D-11, r^2= 2.8D+00 + 15 1.245479 1 Kr px 12 -1.085058 1 Kr px + 9 -0.352122 1 Kr px 17 -0.249455 1 Kr pz + 14 0.217325 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 4.031808D-01 + MO Center= 1.3D-10, 1.3D-10, 1.3D-10, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.725342 1 Kr s 4 1.880691 1 Kr s - 24 -0.799348 1 Kr dxx 27 -0.799348 1 Kr dyy - 29 -0.799348 1 Kr dzz 3 -0.343178 1 Kr s + 5 3.725341 1 Kr s 4 1.880690 1 Kr s + 24 -0.799347 1 Kr dxx 27 -0.799347 1 Kr dyy + 29 -0.799347 1 Kr dzz 3 -0.343179 1 Kr s 2 0.183208 1 Kr s - - Vector 23 Occ=0.000000D+00 E= 6.686797D-01 - MO Center= -4.2D-15, -2.1D-16, -7.6D-15, r^2= 1.2D+00 + + Vector 23 Occ=0.000000D+00 E= 6.686792D-01 + MO Center= -5.4D-14, 9.8D-15, -3.5D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.970526 1 Kr dzz 24 -0.747063 1 Kr dxx - 27 -0.223463 1 Kr dyy 23 -0.210327 1 Kr dzz - 18 0.161899 1 Kr dxx - - Vector 24 Occ=0.000000D+00 E= 6.686797D-01 - MO Center= -4.7D-15, -5.0D-15, -4.4D-15, r^2= 1.2D+00 + 26 1.685795 1 Kr dxz 25 -0.519662 1 Kr dxy + 20 -0.365336 1 Kr dxz + + Vector 24 Occ=0.000000D+00 E= 6.686792D-01 + MO Center= -1.3D-14, -7.0D-14, -1.8D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.284532 1 Kr dyz 26 1.170086 1 Kr dxz - 25 -0.307441 1 Kr dxy 22 -0.278377 1 Kr dyz - 20 -0.253574 1 Kr dxz - - Vector 25 Occ=0.000000D+00 E= 6.686797D-01 - MO Center= -7.1D-15, -6.2D-15, -1.6D-15, r^2= 1.2D+00 + 27 1.017075 1 Kr dyy 29 -0.549886 1 Kr dzz + 24 -0.467189 1 Kr dxx 21 -0.220415 1 Kr dyy + + Vector 25 Occ=0.000000D+00 E= 6.686792D-01 + MO Center= -5.4D-14, -3.9D-15, -4.9D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.737858 1 Kr dxy 19 -0.376619 1 Kr dxy - 28 0.251304 1 Kr dyz 26 0.178757 1 Kr dxz - - Vector 26 Occ=0.000000D+00 E= 6.686797D-01 - MO Center= -1.4D-15, -9.1D-16, -7.0D-15, r^2= 1.2D+00 + 24 0.904114 1 Kr dxx 29 -0.856769 1 Kr dzz + 18 -0.195935 1 Kr dxx 23 0.185674 1 Kr dzz + + Vector 26 Occ=0.000000D+00 E= 6.686792D-01 + MO Center= -1.1D-14, -5.2D-14, -5.6D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.268414 1 Kr dxz 28 -1.160820 1 Kr dyz - 20 -0.274884 1 Kr dxz 22 0.251566 1 Kr dyz - 27 -0.201901 1 Kr dyy 24 0.197468 1 Kr dxx - - Vector 27 Occ=0.000000D+00 E= 6.686797D-01 - MO Center= -1.8D-15, -6.5D-15, 3.9D-16, r^2= 1.2D+00 + 28 1.744263 1 Kr dyz 22 -0.378007 1 Kr dyz + 25 0.249333 1 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.686792D-01 + MO Center= -4.1D-14, -5.8D-14, -1.3D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.973740 1 Kr dyy 24 -0.663592 1 Kr dxx - 29 -0.310148 1 Kr dzz 26 0.303717 1 Kr dxz - 28 -0.234553 1 Kr dyz 21 -0.211023 1 Kr dyy - - Vector 28 Occ=0.000000D+00 E= 2.047357D+00 - MO Center= -1.3D-14, -1.3D-14, -1.3D-14, r^2= 1.6D+00 + 25 1.668142 1 Kr dxy 26 0.513704 1 Kr dxz + 19 -0.361510 1 Kr dxy 28 -0.257632 1 Kr dyz + + Vector 28 Occ=0.000000D+00 E= 2.047355D+00 + MO Center= 1.9D-13, 1.9D-13, 1.9D-13, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.872634 1 Kr s 24 -1.938779 1 Kr dxx - 27 -1.938779 1 Kr dyy 29 -1.938779 1 Kr dzz - 3 -0.915084 1 Kr s 4 -0.619359 1 Kr s + 5 3.872636 1 Kr s 24 -1.938780 1 Kr dxx + 27 -1.938780 1 Kr dyy 29 -1.938780 1 Kr dzz + 3 -0.915084 1 Kr s 4 -0.619357 1 Kr s 2 -0.169763 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-8.418390D+00 + MO Center= -7.8D-13, 2.4D-13, -5.4D-13, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.877620 1 Kr px 11 0.626631 1 Kr pz + 6 -0.362033 1 Kr px 8 -0.258496 1 Kr pz + 10 -0.188887 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-8.418390D+00 + MO Center= 1.1D-13, -9.5D-13, -3.1D-13, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.026910 1 Kr py 7 -0.423618 1 Kr py + 11 0.376474 1 Kr pz 8 -0.155302 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.882241D+00 + MO Center= -6.1D-14, -3.8D-14, -2.6D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.145625 1 Kr dyz 19 0.915612 1 Kr dxy + 18 0.484433 1 Kr dxx 21 -0.413439 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.882241D+00 + MO Center= -4.5D-14, -6.8D-15, -7.7D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.822585 1 Kr dzz 18 0.795456 1 Kr dxx + 22 -0.423010 1 Kr dyz 19 -0.415523 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.882241D+00 + MO Center= -6.3D-14, 1.3D-15, -7.6D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.676505 1 Kr dxz 22 -0.230651 1 Kr dyz + 21 -0.183614 1 Kr dyy + + Vector 13 Occ=1.000000D+00 E=-3.882241D+00 + MO Center= 8.2D-15, -7.1D-14, -1.9D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.149748 1 Kr dyz 19 -0.711151 1 Kr dxy + 21 0.575540 1 Kr dyy 20 0.378690 1 Kr dxz + 23 -0.330475 1 Kr dzz 18 -0.245065 1 Kr dxx + + Vector 14 Occ=1.000000D+00 E=-3.882241D+00 + MO Center= -4.4D-14, -9.0D-14, -6.2D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.204458 1 Kr dxy 21 0.673848 1 Kr dyy + 23 -0.431526 1 Kr dzz 22 -0.324933 1 Kr dyz + 18 -0.242322 1 Kr dxx + + Vector 15 Occ=1.000000D+00 E=-1.178081D+00 + MO Center= -1.5D-13, -1.5D-13, -1.5D-13, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.642248 1 Kr s 3 0.467380 1 Kr s + 5 -0.430193 1 Kr s 2 0.162658 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-5.550119D-01 + MO Center= 1.0D-12, 9.4D-13, 2.0D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.727933 1 Kr pz 12 0.367455 1 Kr px + 11 0.334076 1 Kr pz 13 0.333683 1 Kr py + 17 0.224127 1 Kr pz 9 0.168639 1 Kr px + 10 0.153140 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-5.550119D-01 + MO Center= -7.1D-14, 3.5D-13, 3.7D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.755910 1 Kr py 12 -0.434354 1 Kr px + 10 0.346915 1 Kr py 16 0.232741 1 Kr py + 9 -0.199341 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-5.550119D-01 + MO Center= 6.9D-13, 3.6D-13, -3.5D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.672732 1 Kr px 14 -0.479766 1 Kr pz + 9 0.308742 1 Kr px 13 0.305796 1 Kr py + 11 -0.220183 1 Kr pz 15 0.207131 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 3.934124D-01 + MO Center= 1.6D-12, 2.2D-11, -3.9D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.108747 1 Kr pz 14 -0.965938 1 Kr pz + 16 -0.619818 1 Kr py 13 0.539984 1 Kr py + 11 -0.313466 1 Kr pz 10 0.175235 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 3.934124D-01 + MO Center= 3.8D-11, -1.0D-10, -5.7D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.063546 1 Kr py 13 -0.926559 1 Kr py + 17 0.577882 1 Kr pz 14 -0.503450 1 Kr pz + 15 -0.388179 1 Kr px 12 0.338181 1 Kr px + 10 -0.300686 1 Kr py 11 -0.163379 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 3.934124D-01 + MO Center= -1.7D-10, -4.4D-11, -3.2D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.209468 1 Kr px 12 -1.053686 1 Kr px + 9 -0.341941 1 Kr px 16 0.316949 1 Kr py + 13 -0.276125 1 Kr py 17 0.229112 1 Kr pz + 14 -0.199602 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 4.031808D-01 + MO Center= 1.3D-10, 1.3D-10, 1.3D-10, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.725341 1 Kr s 4 1.880690 1 Kr s + 24 -0.799347 1 Kr dxx 27 -0.799347 1 Kr dyy + 29 -0.799347 1 Kr dzz 3 -0.343179 1 Kr s + 2 0.183208 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.686792D-01 + MO Center= -6.5D-15, -6.2D-14, -4.6D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.957179 1 Kr dyy 29 -0.770313 1 Kr dzz + 21 -0.207435 1 Kr dyy 24 -0.186866 1 Kr dxx + 23 0.166938 1 Kr dzz 26 -0.156663 1 Kr dxz + + Vector 24 Occ=0.000000D+00 E= 6.686792D-01 + MO Center= -7.1D-14, -1.2D-14, -3.3D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.996231 1 Kr dxx 29 -0.666111 1 Kr dzz + 27 -0.330120 1 Kr dyy 18 -0.215898 1 Kr dxx + + Vector 25 Occ=0.000000D+00 E= 6.686792D-01 + MO Center= -6.6D-14, -7.2D-14, -6.9D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.078932 1 Kr dyz 25 0.983739 1 Kr dxy + 26 0.983193 1 Kr dxz 22 -0.233820 1 Kr dyz + 19 -0.213190 1 Kr dxy 20 -0.213072 1 Kr dxz + + Vector 26 Occ=0.000000D+00 E= 6.686792D-01 + MO Center= -4.9D-14, 4.5D-16, 2.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.265439 1 Kr dxy 26 -1.228266 1 Kr dxz + 19 -0.274239 1 Kr dxy 20 0.266183 1 Kr dxz + + Vector 27 Occ=0.000000D+00 E= 6.686792D-01 + MO Center= 1.8D-14, -2.9D-14, -2.9D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.396000 1 Kr dyz 26 -0.780432 1 Kr dxz + 25 -0.727295 1 Kr dxy 22 -0.302533 1 Kr dyz + 20 0.169131 1 Kr dxz 19 0.157615 1 Kr dxy + + Vector 28 Occ=0.000000D+00 E= 2.047355D+00 + MO Center= 1.9D-13, 1.9D-13, 1.9D-13, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.872636 1 Kr s 24 -1.938780 1 Kr dxx + 27 -1.938780 1 Kr dyy 29 -1.938780 1 Kr dzz + 3 -0.915084 1 Kr s 4 -0.619357 1 Kr s + 2 -0.169763 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.6s wall: 5.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 8 9 7 14 + overlap 1.000 1.000 0.897 0.879 0.964 1.000 0.730 0.745 0.927 0.702 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 10 13 15 18 17 16 20 19 + overlap 0.840 0.847 0.697 0.789 1.000 0.850 0.955 0.870 0.787 0.771 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 26 23 24 27 27 28 29 + overlap 0.906 1.000 0.874 0.948 0.957 0.709 0.632 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.93E-4 1.94E-4 1.95E-4 4.87E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.90E-2 6.12E-2 6.30E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.43 0.43 0.43 0.43 0.43 0.43 0.11 0.0 0.0 0.0 +dft:xcrho 32 40 44 0.15 0.15 0.16 0.15 0.15 0.15 3.52E-3 0.0 0.0 0.0 +dft:tabcd 32 40 44 9.00E-2 9.35E-2 0.10 9.17E-2 9.50E-2 0.10 2.26E-3 0.0 0.0 0.0 +dft:ebf 32 40 44 2.70E-2 2.90E-2 3.00E-2 2.83E-2 2.87E-2 2.95E-2 6.71E-4 0.0 0.0 0.0 +dft:excf 32 40 44 2.80E-2 3.22E-2 3.80E-2 3.01E-2 3.18E-2 3.32E-2 7.55E-4 0.0 0.0 0.0 +dft:diag 9 9 9 9.99E-4 1.00E-3 1.00E-3 1.20E-3 1.20E-3 1.21E-3 1.34E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.88E-5 3.11E-5 3.31E-5 8.29E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 9.99E-4 1.00E-3 1.00E-3 9.68E-4 9.69E-4 9.71E-4 1.21E-4 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.00E-3 3.00E-3 3.25E-3 3.25E-3 3.26E-3 8.14E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.43 0.43 0.43 0.43 0.43 0.43 0.11 0.0 0.0 0.0 +dft:dgemm 61 61 61 2.00E-3 2.75E-3 3.00E-3 2.45E-3 2.52E-3 2.54E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 7.00E-3 8.00E-3 7.74E-3 7.75E-3 7.76E-3 7.76E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.50 0.51 0.51 0.51 0.51 0.51 0.51 0.0 0.0 0.0 +dft:total 1 1 1 0.51 0.52 0.53 0.53 0.53 0.53 0.53 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.62D+02 + with a timing overhead of 7.86D-05s + + + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 T F T T T 1.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 0.810000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -21106,12 +33294,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local VWN V Correlation Functional 1.000 local - + Perdew 1991 Correlation Functional 0.810 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -21123,7 +33315,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21138,7 +33330,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -21147,18 +33339,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 ACM (AD Becke, J.Chem.Phys. 98, 5648 (1993) doi:10.1063/1.464913) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -21167,219 +33353,522 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 31.4 + Time prior to 1st pass: 31.4 - Time after variat. SCF: 322.3 - Time prior to 1st pass: 322.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.2714168537 -2.75D+03 7.35D-03 5.26D-01 323.3 - d= 0,ls=0.0,diis 2 -2753.2750683128 -3.65D-03 2.01D-03 5.90D-04 324.3 - d= 0,ls=0.0,diis 3 -2753.2751424768 -7.42D-05 7.00D-04 2.15D-04 325.3 - d= 0,ls=0.0,diis 4 -2753.2751736175 -3.11D-05 2.30D-05 8.33D-07 326.3 - d= 0,ls=0.0,diis 5 -2753.2751736606 -4.32D-08 1.19D-06 9.17D-10 327.3 + d= 0,ls=0.0,diis 1 -2753.2714141083 -2.75D+03 3.67D-03 1.31D-01 31.5 + 3.67D-03 1.31D-01 + d= 0,ls=0.0,diis 2 -2753.2750656842 -3.65D-03 1.01D-03 1.48D-04 31.6 + 1.01D-03 1.48D-04 + d= 0,ls=0.0,diis 3 -2753.2751425018 -7.68D-05 3.50D-04 5.38D-05 31.7 + 3.50D-04 5.38D-05 + d= 0,ls=0.0,diis 4 -2753.2751736099 -3.11D-05 1.16D-05 2.08D-07 31.8 + 1.16D-05 2.08D-07 + d= 0,ls=0.0,diis 5 -2753.2751736534 -4.34D-08 6.03D-07 2.34D-10 31.8 + 6.03D-07 2.34D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.275173660646 - One electron energy = -3827.924302612463 - Coulomb energy = 1170.069104478179 - Exchange-Corr. energy = -95.419975526361 + Total DFT energy = -2753.275173653377 + One electron energy = -3827.924301295525 + Coulomb energy = 1170.069103100927 + Exchange-Corr. energy = -95.419975458779 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987530 - Total iterative time = 5.1s + Total iterative time = 0.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.399529D+00 - MO Center= 4.7D-17, 1.7D-16, 2.7D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.399529D+00 + MO Center= -1.4D-16, 4.0D-16, -6.7D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.991604 1 Kr pz 8 -0.409040 1 Kr pz - 10 0.351187 1 Kr py 9 0.288355 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-7.399529D+00 - MO Center= -7.3D-17, -3.2D-16, 1.0D-16, r^2= 9.7D-02 + 11 0.801668 1 Kr pz 9 0.576296 1 Kr px + 10 0.463649 1 Kr py 8 -0.330691 1 Kr pz + 6 -0.237724 1 Kr px 7 -0.191257 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.399529D+00 + MO Center= 2.6D-16, -2.5D-16, -4.5D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.001090 1 Kr py 7 -0.412953 1 Kr py - 11 -0.401658 1 Kr pz 8 0.165686 1 Kr pz - 9 0.162010 1 Kr px - - Vector 10 Occ=2.000000D+00 E=-3.257579D+00 - MO Center= 3.5D-17, -2.1D-18, 8.2D-17, r^2= 1.1D-01 + 9 0.813699 1 Kr px 10 -0.704357 1 Kr py + 6 -0.335654 1 Kr px 7 0.290550 1 Kr py + 11 -0.177576 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.257579D+00 + MO Center= -1.6D-17, 2.2D-17, -1.6D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.713954 1 Kr dxz 22 -0.152378 1 Kr dyz - - Vector 11 Occ=2.000000D+00 E=-3.257579D+00 - MO Center= -1.3D-17, -1.8D-16, -1.0D-16, r^2= 1.1D-01 + 18 0.985320 1 Kr dxx 23 -0.597196 1 Kr dzz + 21 -0.388125 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.257579D+00 + MO Center= 1.4D-17, -9.8D-17, -5.0D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.714481 1 Kr dyz 20 0.152272 1 Kr dxz - - Vector 12 Occ=2.000000D+00 E=-3.257579D+00 - MO Center= 1.6D-17, -4.1D-17, 1.2D-18, r^2= 1.1D-01 + 22 1.693500 1 Kr dyz 20 -0.252608 1 Kr dxz + + Vector 12 Occ=1.000000D+00 E=-3.257579D+00 + MO Center= 3.2D-17, -3.0D-17, 1.6D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.720769 1 Kr dxy - - Vector 13 Occ=2.000000D+00 E=-3.257579D+00 - MO Center= 4.3D-17, 2.1D-16, 9.1D-17, r^2= 1.1D-01 + 21 0.911585 1 Kr dyy 23 -0.786852 1 Kr dzz + + Vector 13 Occ=1.000000D+00 E=-3.257579D+00 + MO Center= -7.7D-18, 6.7D-18, -1.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.993582 1 Kr dyy 18 -0.496850 1 Kr dxx - 23 -0.496732 1 Kr dzz - - Vector 14 Occ=2.000000D+00 E=-3.257579D+00 - MO Center= 2.2D-16, -3.4D-18, -5.3D-17, r^2= 1.1D-01 + 20 1.691787 1 Kr dxz 22 0.253213 1 Kr dyz + 19 -0.150467 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.257579D+00 + MO Center= -1.1D-16, -4.1D-17, -5.6D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.860186 1 Kr dxx 23 -0.860748 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-8.939616D-01 - MO Center= 1.2D-16, 9.9D-16, -2.5D-15, r^2= 8.3D-01 + 19 1.711088 1 Kr dxy + + Vector 15 Occ=1.000000D+00 E=-8.939616D-01 + MO Center= -4.8D-16, 2.3D-15, -2.0D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.671856 1 Kr s 3 0.480456 1 Kr s 5 -0.444154 1 Kr s 2 0.172703 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.870795D-01 - MO Center= 1.5D-15, 8.8D-16, 7.8D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.870795D-01 + MO Center= -5.2D-16, -1.7D-16, 2.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.728228 1 Kr pz 12 0.494209 1 Kr px - 11 0.338978 1 Kr pz 9 0.230046 1 Kr px - 17 0.217723 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-3.870795D-01 - MO Center= -5.3D-16, 5.8D-16, -6.3D-16, r^2= 1.2D+00 + 14 -0.630982 1 Kr pz 13 0.600060 1 Kr py + 11 -0.293712 1 Kr pz 10 0.279318 1 Kr py + 17 -0.188649 1 Kr pz 16 0.179404 1 Kr py + 12 0.166293 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.870795D-01 + MO Center= -6.1D-16, -2.4D-16, -5.6D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.688328 1 Kr px 14 -0.502704 1 Kr pz - 9 0.320405 1 Kr px 13 0.243635 1 Kr py - 11 -0.234000 1 Kr pz 15 0.205794 1 Kr px - 17 -0.150296 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-3.870795D-01 - MO Center= 1.0D-15, -5.0D-16, -1.3D-15, r^2= 1.2D+00 + 14 0.567067 1 Kr pz 12 0.506355 1 Kr px + 13 0.455964 1 Kr py 11 0.263960 1 Kr pz + 9 0.235700 1 Kr px 10 0.212244 1 Kr py + 17 0.169540 1 Kr pz 15 0.151388 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-3.870795D-01 + MO Center= 6.2D-16, -3.4D-16, -1.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.845695 1 Kr py 10 0.393657 1 Kr py - 12 -0.260436 1 Kr px 16 0.252843 1 Kr py - - Vector 19 Occ=0.000000D+00 E= 3.000605D-01 - MO Center= 2.3D-13, 6.1D-14, -8.4D-13, r^2= 3.6D+00 + 12 0.708389 1 Kr px 13 -0.466785 1 Kr py + 9 0.329743 1 Kr px 14 -0.257217 1 Kr pz + 10 -0.217281 1 Kr py 15 0.211791 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 3.000606D-01 + MO Center= 1.5D-14, 7.6D-13, 3.0D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.224382 1 Kr pz 14 -1.061447 1 Kr pz - 11 -0.348505 1 Kr pz 15 -0.334473 1 Kr px - 12 0.289963 1 Kr px - - Vector 20 Occ=0.000000D+00 E= 3.000605D-01 - MO Center= 1.6D-13, 8.3D-15, 4.7D-14, r^2= 3.6D+00 + 16 1.272212 1 Kr py 13 -1.102911 1 Kr py + 10 -0.362120 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 3.000606D-01 + MO Center= -6.4D-13, 1.2D-14, -7.7D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.224703 1 Kr px 12 -1.061725 1 Kr px - 9 -0.348597 1 Kr px 17 0.339296 1 Kr pz - 14 -0.294144 1 Kr pz - - Vector 21 Occ=0.000000D+00 E= 3.000605D-01 - MO Center= -4.7D-14, 6.9D-13, 3.9D-14, r^2= 3.6D+00 + 15 1.272221 1 Kr px 12 -1.102919 1 Kr px + 9 -0.362122 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.000606D-01 + MO Center= 2.0D-16, 7.1D-16, -2.4D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.267621 1 Kr py 13 -1.098931 1 Kr py - 10 -0.360813 1 Kr py - + 17 1.272445 1 Kr pz 14 -1.103114 1 Kr pz + 11 -0.362186 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 3.011644D-01 - MO Center= -3.5D-13, -7.6D-13, 7.5D-13, r^2= 2.7D+00 + MO Center= 6.2D-13, -7.7D-13, 2.4D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.522753 1 Kr s 4 1.905555 1 Kr s - 24 -0.696360 1 Kr dxx 27 -0.696360 1 Kr dyy - 29 -0.696360 1 Kr dzz 3 -0.306477 1 Kr s + 24 -0.696361 1 Kr dxx 27 -0.696361 1 Kr dyy + 29 -0.696361 1 Kr dzz 3 -0.306477 1 Kr s 2 0.193905 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.979765D-01 - MO Center= -7.4D-16, 3.6D-16, -5.0D-16, r^2= 1.2D+00 + MO Center= 1.1D-16, -2.8D-17, -2.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.467198 1 Kr dxz 28 0.850248 1 Kr dyz - 25 -0.483526 1 Kr dxy 20 -0.327322 1 Kr dxz - 22 -0.189685 1 Kr dyz - + 24 0.987693 1 Kr dxx 29 -0.672296 1 Kr dzz + 27 -0.315397 1 Kr dyy 18 -0.220348 1 Kr dxx + 26 0.159864 1 Kr dxz + Vector 24 Occ=0.000000D+00 E= 4.979765D-01 - MO Center= -1.2D-16, -3.1D-16, 2.8D-16, r^2= 1.2D+00 + MO Center= -4.3D-17, 1.3D-16, 4.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.195289 1 Kr dxy 26 0.889635 1 Kr dxz - 28 -0.883037 1 Kr dyz 19 -0.266661 1 Kr dxy - 20 -0.198472 1 Kr dxz 22 0.197000 1 Kr dyz - 29 -0.196524 1 Kr dzz - + 28 1.651045 1 Kr dyz 22 -0.368338 1 Kr dyz + 27 -0.292131 1 Kr dyy 29 0.287187 1 Kr dzz + 26 -0.217470 1 Kr dxz + Vector 25 Occ=0.000000D+00 E= 4.979765D-01 - MO Center= -2.5D-16, 8.6D-17, -2.5D-16, r^2= 1.2D+00 + MO Center= 1.3D-16, 3.7D-16, -1.2D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.189710 1 Kr dxy 28 1.141501 1 Kr dyz - 29 0.333449 1 Kr dzz 19 -0.265417 1 Kr dxy - 22 -0.254662 1 Kr dyz 26 -0.243588 1 Kr dxz - 24 -0.200558 1 Kr dxx - + 27 0.923712 1 Kr dyy 29 -0.698086 1 Kr dzz + 28 0.575976 1 Kr dyz 24 -0.225626 1 Kr dxx + 21 -0.206074 1 Kr dyy 23 0.155739 1 Kr dzz + Vector 26 Occ=0.000000D+00 E= 4.979765D-01 - MO Center= 6.5D-17, -3.4D-16, 4.2D-16, r^2= 1.2D+00 + MO Center= 1.7D-16, 1.4D-16, 6.4D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.853606 1 Kr dyy 29 -0.820771 1 Kr dzz - 28 0.443310 1 Kr dyz 26 -0.298558 1 Kr dxz - 21 -0.190434 1 Kr dyy 23 0.183109 1 Kr dzz - 25 0.153239 1 Kr dxy - + 26 1.521245 1 Kr dxz 25 0.840863 1 Kr dxy + 20 -0.339380 1 Kr dxz 28 0.191091 1 Kr dyz + 19 -0.187591 1 Kr dxy + Vector 27 Occ=0.000000D+00 E= 4.979765D-01 - MO Center= -3.0D-16, -2.6D-17, 1.8D-16, r^2= 1.2D+00 + MO Center= -3.4D-16, -7.3D-16, 4.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.993247 1 Kr dxx 27 -0.531170 1 Kr dyy - 29 -0.462077 1 Kr dzz 28 0.337181 1 Kr dyz - 18 -0.221587 1 Kr dxx 26 -0.152712 1 Kr dxz - + 25 1.544647 1 Kr dxy 26 -0.853174 1 Kr dxz + 19 -0.344601 1 Kr dxy 20 0.190338 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.794637D+00 - MO Center= -2.6D-17, -2.7D-16, -1.6D-16, r^2= 1.7D+00 + MO Center= 1.9D-16, 1.4D-16, -1.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.052229 1 Kr s 24 -1.975999 1 Kr dxx 27 -1.975999 1 Kr dyy 29 -1.975999 1 Kr dzz 3 -0.947674 1 Kr s 4 -0.508688 1 Kr s 2 -0.160147 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.399529D+00 + MO Center= 8.8D-17, 2.9D-19, -2.7D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.972216 1 Kr px 10 -0.424432 1 Kr py + 6 -0.401043 1 Kr px 11 -0.253797 1 Kr pz + 7 0.175080 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.399529D+00 + MO Center= 7.5D-17, -1.5D-17, -2.1D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.005467 1 Kr pz 8 -0.414759 1 Kr pz + 10 -0.414947 1 Kr py 7 0.171167 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.257579D+00 + MO Center= -4.2D-17, -7.1D-17, 6.5D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.944944 1 Kr dxx 21 -0.717198 1 Kr dyy + 23 -0.227745 1 Kr dzz 20 -0.164655 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.257579D+00 + MO Center= -8.6D-18, -7.2D-17, 2.9D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.965862 1 Kr dzz 21 -0.684042 1 Kr dyy + 18 -0.281820 1 Kr dxx + + Vector 12 Occ=1.000000D+00 E=-3.257579D+00 + MO Center= -1.3D-16, 6.5D-17, 4.1D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.234375 1 Kr dxz 19 1.036691 1 Kr dxy + 22 -0.570604 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.257579D+00 + MO Center= 1.2D-17, -9.4D-17, 2.7D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.288333 1 Kr dxy 22 0.948101 1 Kr dyz + 20 -0.630290 1 Kr dxz + + Vector 14 Occ=1.000000D+00 E=-3.257579D+00 + MO Center= 6.3D-18, -1.8D-17, -6.6D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.312486 1 Kr dyz 20 1.007575 1 Kr dxz + 19 -0.473690 1 Kr dxy + + Vector 15 Occ=1.000000D+00 E=-8.939616D-01 + MO Center= -7.3D-16, 3.3D-15, -5.3D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.671856 1 Kr s 3 0.480456 1 Kr s + 5 -0.444154 1 Kr s 2 0.172703 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.870795D-01 + MO Center= -7.4D-16, 4.4D-16, -4.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.706348 1 Kr py 12 0.506619 1 Kr px + 10 0.328793 1 Kr py 9 0.235822 1 Kr px + 16 0.211181 1 Kr py 14 0.173995 1 Kr pz + 15 0.151467 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.870795D-01 + MO Center= 6.2D-16, 1.1D-15, -3.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.732918 1 Kr pz 12 -0.472809 1 Kr px + 11 0.341161 1 Kr pz 9 -0.220085 1 Kr px + 17 0.219125 1 Kr pz 13 0.158576 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-3.870795D-01 + MO Center= 1.5D-15, 1.6D-18, 1.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.552859 1 Kr px 13 -0.511655 1 Kr py + 14 0.467355 1 Kr pz 9 0.257347 1 Kr px + 10 -0.238167 1 Kr py 11 0.217546 1 Kr pz + 15 0.165292 1 Kr px 16 -0.152972 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.000606D-01 + MO Center= -4.5D-13, 1.3D-12, -4.0D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.150488 1 Kr py 13 -0.997386 1 Kr py + 15 -0.406370 1 Kr px 17 -0.361083 1 Kr pz + 12 0.352292 1 Kr px 10 -0.327472 1 Kr py + 14 0.313032 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.000606D-01 + MO Center= -2.4D-13, -7.1D-16, 2.6D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.949031 1 Kr pz 15 -0.847631 1 Kr px + 14 -0.822738 1 Kr pz 12 0.734832 1 Kr px + 11 -0.270130 1 Kr pz 9 0.241268 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.000606D-01 + MO Center= -1.4D-13, -8.7D-14, -1.2D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.857628 1 Kr px 17 0.766877 1 Kr pz + 12 -0.743498 1 Kr px 14 -0.664824 1 Kr pz + 16 0.543613 1 Kr py 13 -0.471272 1 Kr py + 9 -0.244113 1 Kr px 11 -0.218282 1 Kr pz + 10 -0.154733 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.011644D-01 + MO Center= 8.2D-13, -1.2D-12, 2.6D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.522753 1 Kr s 4 1.905555 1 Kr s + 24 -0.696361 1 Kr dxx 27 -0.696361 1 Kr dyy + 29 -0.696361 1 Kr dzz 3 -0.306477 1 Kr s + 2 0.193905 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.979765D-01 + MO Center= 9.2D-17, -7.0D-16, 1.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.270833 1 Kr dyz 25 1.223311 1 Kr dxy + 22 -0.283515 1 Kr dyz 19 -0.272913 1 Kr dxy + + Vector 24 Occ=0.000000D+00 E= 4.979765D-01 + MO Center= -1.1D-16, -3.2D-16, 3.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.983700 1 Kr dxy 28 -0.897238 1 Kr dyz + 24 -0.592703 1 Kr dxx 29 0.561037 1 Kr dzz + 19 -0.219457 1 Kr dxy 22 0.200168 1 Kr dyz + + Vector 25 Occ=0.000000D+00 E= 4.979765D-01 + MO Center= 4.6D-16, -4.6D-16, -1.4D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.821252 1 Kr dyz 25 0.802035 1 Kr dxy + 29 -0.701042 1 Kr dzz 24 0.632872 1 Kr dxx + 22 0.183216 1 Kr dyz 19 -0.178929 1 Kr dxy + 23 0.156398 1 Kr dzz + + Vector 26 Occ=0.000000D+00 E= 4.979765D-01 + MO Center= -2.4D-16, -1.4D-15, -1.1D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.015780 1 Kr dyy 24 -0.534195 1 Kr dxx + 29 -0.481585 1 Kr dzz 21 -0.226614 1 Kr dyy + + Vector 27 Occ=0.000000D+00 E= 4.979765D-01 + MO Center= 5.6D-16, 3.2D-17, -1.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.760152 1 Kr dxz 20 -0.392679 1 Kr dxz + + Vector 28 Occ=0.000000D+00 E= 1.794637D+00 + MO Center= 3.3D-16, 1.1D-16, -1.6D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.052229 1 Kr s 24 -1.975999 1 Kr dxx + 27 -1.975999 1 Kr dyy 29 -1.975999 1 Kr dzz + 3 -0.947674 1 Kr s 4 -0.508688 1 Kr s + 2 -0.160147 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.7s wall: 5.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 7 8 10 + overlap 1.000 1.000 0.798 0.895 0.859 1.000 0.818 0.821 0.954 0.914 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 11 14 13 15 18 16 17 19 21 + overlap 0.682 0.913 0.710 0.757 1.000 0.649 0.862 0.760 0.897 0.666 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 25 23 26 27 23 28 29 + overlap 0.746 1.000 0.688 0.642 0.914 0.850 0.603 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.39E-4 2.42E-4 2.43E-4 4.86E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.27E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.42 0.42 0.42 0.43 0.43 0.43 8.51E-2 0.0 0.0 0.0 +dft:xcrho 35 50 75 7.50E-2 8.12E-2 8.60E-2 7.65E-2 7.98E-2 8.55E-2 1.14E-3 0.0 0.0 0.0 +dft:tabcd 35 50 75 0.11 0.11 0.11 0.11 0.11 0.11 1.52E-3 0.0 0.0 0.0 +dft:ebf 35 50 75 3.30E-2 3.50E-2 3.90E-2 3.48E-2 3.56E-2 3.63E-2 4.84E-4 0.0 0.0 0.0 +dft:excf 35 50 75 4.20E-2 4.65E-2 5.00E-2 4.42E-2 4.64E-2 4.86E-2 6.49E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 1.47E-3 1.48E-3 1.48E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.80E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.22E-3 1.22E-3 1.22E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 4.03E-3 4.03E-3 4.03E-3 8.06E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.42 0.42 0.42 0.43 0.43 0.43 8.52E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.75E-3 4.00E-3 3.10E-3 3.18E-3 3.21E-3 4.22E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.50E-3 7.00E-3 7.76E-3 7.77E-3 7.78E-3 7.78E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.50 0.50 0.50 0.51 0.51 0.51 0.51 0.0 0.0 0.0 +dft:total 1 1 1 0.51 0.51 0.52 0.52 0.52 0.52 0.52 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.63D-04s + + + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F T 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -21397,12 +33886,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B1B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + Becke 1988 Exchange Functional 0.720 + B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -21414,7 +33905,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21429,7 +33920,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -21438,18 +33929,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 B1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -21458,212 +33943,520 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 31.9 + Time prior to 1st pass: 31.9 - Time after variat. SCF: 328.0 - Time prior to 1st pass: 328.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.6147735658 -2.75D+03 7.09D-03 3.48D-01 329.0 - d= 0,ls=0.0,diis 2 -2753.6176522036 -2.88D-03 2.29D-03 7.12D-04 330.0 - d= 0,ls=0.0,diis 3 -2753.6177496245 -9.74D-05 7.55D-04 3.03D-04 331.0 - d= 0,ls=0.0,diis 4 -2753.6177909386 -4.13D-05 2.82D-05 3.51D-07 332.0 - d= 0,ls=0.0,diis 5 -2753.6177909916 -5.30D-08 1.36D-06 9.72D-10 333.0 + d= 0,ls=0.0,diis 1 -2753.6147708483 -2.75D+03 3.55D-03 8.71D-02 32.0 + 3.55D-03 8.71D-02 + d= 0,ls=0.0,diis 2 -2753.6176496204 -2.88D-03 1.15D-03 1.78D-04 32.2 + 1.15D-03 1.78D-04 + d= 0,ls=0.0,diis 3 -2753.6177496537 -1.00D-04 3.77D-04 7.56D-05 32.3 + 3.77D-04 7.56D-05 + d= 0,ls=0.0,diis 4 -2753.6177909297 -4.13D-05 1.41D-05 8.72D-08 32.4 + 1.41D-05 8.72D-08 + d= 0,ls=0.0,diis 5 -2753.6177909822 -5.25D-08 6.90D-07 2.47D-10 32.5 + 6.90D-07 2.47D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.617790991591 - One electron energy = -3828.157720724788 - Coulomb energy = 1170.316499284583 - Exchange-Corr. energy = -95.776569551386 + Total DFT energy = -2753.617790982174 + One electron energy = -3828.157720122763 + Coulomb energy = 1170.316498653960 + Exchange-Corr. energy = -95.776569513371 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987641 - Total iterative time = 5.0s + Total iterative time = 0.6s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.484524D+00 - MO Center= -1.0D-16, 2.6D-16, 4.7D-17, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.484524D+00 + MO Center= 3.2D-16, -4.3D-18, 2.5D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.792949 1 Kr px 10 -0.740147 1 Kr py - 6 -0.326979 1 Kr px 7 0.305205 1 Kr py - - Vector 9 Occ=2.000000D+00 E=-7.484524D+00 - MO Center= -7.7D-17, 8.2D-17, -1.1D-16, r^2= 9.7D-02 + 11 0.842308 1 Kr pz 10 -0.617274 1 Kr py + 8 -0.347332 1 Kr pz 9 -0.316727 1 Kr px + 7 0.254537 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.484524D+00 + MO Center= 4.3D-17, -5.4D-17, -5.3D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.084162 1 Kr pz 8 -0.447062 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.312671D+00 - MO Center= 6.8D-18, 5.8D-19, 5.2D-17, r^2= 1.1D-01 + 9 0.787980 1 Kr px 10 -0.718871 1 Kr py + 6 -0.324930 1 Kr px 7 0.296432 1 Kr py + 11 -0.230516 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.312671D+00 + MO Center= -4.4D-17, -3.1D-17, -2.5D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.708546 1 Kr dxz 22 0.213454 1 Kr dyz - - Vector 11 Occ=2.000000D+00 E=-3.312671D+00 - MO Center= 8.8D-17, 1.9D-17, 1.4D-17, r^2= 1.1D-01 + 23 0.933379 1 Kr dzz 18 -0.569925 1 Kr dxx + 20 0.555426 1 Kr dxz 21 -0.363454 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.312671D+00 + MO Center= -1.7D-16, 3.4D-17, 2.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.699585 1 Kr dxy 22 0.272365 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.312671D+00 - MO Center= 1.7D-17, -8.0D-17, -8.0D-17, r^2= 1.1D-01 + 20 1.569812 1 Kr dxz 23 -0.331176 1 Kr dzz + 21 0.306813 1 Kr dyy 19 -0.297790 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.312671D+00 + MO Center= -5.7D-17, 4.1D-18, -1.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.686157 1 Kr dyz 19 -0.272081 1 Kr dxy - 20 -0.212328 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.312671D+00 - MO Center= -1.2D-16, -1.0D-16, -5.0D-20, r^2= 1.1D-01 + 21 -0.845775 1 Kr dyy 18 0.794281 1 Kr dxx + 22 0.375319 1 Kr dyz 20 0.351130 1 Kr dxz + + Vector 13 Occ=1.000000D+00 E=-3.312671D+00 + MO Center= 1.0D-17, 3.1D-17, 9.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.953224 1 Kr dxx 21 -0.718953 1 Kr dyy - 23 -0.234271 1 Kr dzz - - Vector 14 Occ=2.000000D+00 E=-3.312671D+00 - MO Center= -2.4D-17, 1.5D-17, 7.8D-17, r^2= 1.1D-01 + 22 1.678520 1 Kr dyz 21 0.195257 1 Kr dyy + 18 -0.176919 1 Kr dxx + + Vector 14 Occ=1.000000D+00 E=-3.312671D+00 + MO Center= -4.5D-17, -1.7D-17, 2.4D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.966104 1 Kr dzz 21 -0.685940 1 Kr dyy - 18 -0.280163 1 Kr dxx - - Vector 15 Occ=2.000000D+00 E=-9.122297D-01 - MO Center= -8.4D-16, 2.0D-16, 1.1D-16, r^2= 8.3D-01 + 19 1.693064 1 Kr dxy 20 0.259805 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-9.122297D-01 + MO Center= 8.7D-16, -1.9D-15, 1.8D-15, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.672408 1 Kr s 3 0.478167 1 Kr s 5 -0.442242 1 Kr s 2 0.172230 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.957612D-01 - MO Center= 3.7D-15, -2.3D-15, -2.7D-15, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.957612D-01 + MO Center= -5.1D-16, -9.9D-16, 8.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.648451 1 Kr pz 13 0.494091 1 Kr py - 12 -0.350823 1 Kr px 11 0.301143 1 Kr pz - 10 0.229458 1 Kr py 17 0.192778 1 Kr pz - 9 -0.162923 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-3.957612D-01 - MO Center= 3.5D-16, -2.6D-17, 5.1D-16, r^2= 1.2D+00 + 12 0.853233 1 Kr px 9 0.396245 1 Kr px + 15 0.253658 1 Kr px 13 0.223588 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-3.957612D-01 + MO Center= 8.5D-16, -1.6D-15, -2.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.811996 1 Kr px 9 0.377094 1 Kr px - 14 0.325866 1 Kr pz 15 0.241398 1 Kr px - 11 0.151333 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-3.957612D-01 - MO Center= 4.0D-16, -5.2D-15, 6.1D-15, r^2= 1.2D+00 + 14 0.879509 1 Kr pz 11 0.408448 1 Kr pz + 17 0.261469 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.957612D-01 + MO Center= 8.8D-17, 1.8D-15, 2.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.722081 1 Kr py 14 -0.510895 1 Kr pz - 10 0.335337 1 Kr py 11 -0.237262 1 Kr pz - 16 0.214667 1 Kr py 17 -0.151884 1 Kr pz - + 13 0.854176 1 Kr py 10 0.396683 1 Kr py + 16 0.253938 1 Kr py 12 -0.231543 1 Kr px + Vector 19 Occ=0.000000D+00 E= 3.132081D-01 - MO Center= 1.4D-14, 6.5D-15, -2.7D-13, r^2= 3.6D+00 + MO Center= 1.9D-13, 2.4D-14, -5.2D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.270709 1 Kr pz 14 -1.100566 1 Kr pz - 11 -0.360703 1 Kr pz - + 15 1.261478 1 Kr px 12 -1.092571 1 Kr px + 9 -0.358082 1 Kr px 16 0.164452 1 Kr py + Vector 20 Occ=0.000000D+00 E= 3.132081D-01 - MO Center= -1.4D-13, 1.0D-14, -6.5D-15, r^2= 3.6D+00 + MO Center= -2.0D-15, 4.5D-14, 1.3D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.267782 1 Kr px 12 -1.098030 1 Kr px - 9 -0.359872 1 Kr px - + 17 1.205187 1 Kr pz 14 -1.043817 1 Kr pz + 16 0.408636 1 Kr py 13 -0.353921 1 Kr py + 11 -0.342104 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 3.132081D-01 - MO Center= -9.0D-15, -1.3D-13, -4.8D-15, r^2= 3.6D+00 + MO Center= 4.2D-14, -3.0D-13, 1.0D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.268861 1 Kr py 13 -1.098965 1 Kr py - 10 -0.360178 1 Kr py - + 16 1.194043 1 Kr py 13 -1.034165 1 Kr py + 17 -0.407304 1 Kr pz 14 0.352768 1 Kr pz + 10 -0.338940 1 Kr py 15 -0.167723 1 Kr px + Vector 22 Occ=0.000000D+00 E= 3.169645D-01 - MO Center= 1.3D-13, 1.1D-13, 2.8D-13, r^2= 2.8D+00 + MO Center= -2.3D-13, 2.3D-13, -2.3D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.539502 1 Kr s 4 1.903150 1 Kr s 24 -0.704501 1 Kr dxx 27 -0.704501 1 Kr dyy 29 -0.704501 1 Kr dzz 3 -0.310376 1 Kr s 2 0.192856 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.189307D-01 - MO Center= 5.4D-17, -5.2D-16, -1.2D-15, r^2= 1.2D+00 + MO Center= -1.2D-15, 3.9D-16, -5.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.983976 1 Kr dxx 29 -0.513602 1 Kr dzz - 27 -0.470374 1 Kr dyy 28 -0.456692 1 Kr dyz - 18 -0.218498 1 Kr dxx - + 26 1.356244 1 Kr dxz 28 -0.757961 1 Kr dyz + 24 0.453054 1 Kr dxx 20 -0.301162 1 Kr dxz + 27 -0.283328 1 Kr dyy 25 -0.271140 1 Kr dxy + 29 -0.169726 1 Kr dzz 22 0.168310 1 Kr dyz + Vector 24 Occ=0.000000D+00 E= 5.189307D-01 - MO Center= -3.2D-15, -6.9D-16, 1.5D-15, r^2= 1.2D+00 + MO Center= -1.2D-15, 7.7D-16, -1.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.723676 1 Kr dxz 20 -0.382753 1 Kr dxz - 25 -0.334433 1 Kr dxy 28 0.169679 1 Kr dyz - + 24 0.815965 1 Kr dxx 28 0.796973 1 Kr dyz + 27 -0.688353 1 Kr dyy 26 -0.404721 1 Kr dxz + 18 -0.181190 1 Kr dxx 22 -0.176973 1 Kr dyz + 21 0.152853 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 5.189307D-01 - MO Center= -3.1D-16, -9.0D-17, -3.5D-17, r^2= 1.2D+00 + MO Center= 6.4D-16, -1.3D-16, 1.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.728443 1 Kr dxy 19 -0.383811 1 Kr dxy - 26 0.317936 1 Kr dxz - + 29 0.996673 1 Kr dzz 27 -0.660856 1 Kr dyy + 24 -0.335817 1 Kr dxx 23 -0.221317 1 Kr dzz + 26 0.162738 1 Kr dxz + Vector 26 Occ=0.000000D+00 E= 5.189307D-01 - MO Center= -7.6D-16, 8.5D-15, -1.8D-15, r^2= 1.2D+00 + MO Center= -5.5D-16, 3.9D-16, 7.7D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.685967 1 Kr dyz 22 -0.374379 1 Kr dyz - 24 0.265048 1 Kr dxx 27 -0.196287 1 Kr dyy - 26 -0.186801 1 Kr dxz - + 25 1.735153 1 Kr dxy 19 -0.385301 1 Kr dxy + 26 0.322877 1 Kr dxz + Vector 27 Occ=0.000000D+00 E= 5.189307D-01 - MO Center= -5.0D-17, 1.8D-16, -9.1D-16, r^2= 1.2D+00 + MO Center= 9.4D-16, 9.1D-16, -7.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.881560 1 Kr dyy 29 -0.875785 1 Kr dzz - 21 -0.195756 1 Kr dyy 23 0.194473 1 Kr dzz - + 28 1.379611 1 Kr dyz 26 0.991044 1 Kr dxz + 22 -0.306351 1 Kr dyz 24 -0.234120 1 Kr dxx + 20 -0.220067 1 Kr dxz 27 0.218532 1 Kr dyy + 25 -0.158055 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 1.817854D+00 - MO Center= 1.1D-16, 1.5D-16, 9.9D-17, r^2= 1.7D+00 + MO Center= -1.2D-16, -1.0D-16, -2.1D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.037579 1 Kr s 24 -1.972897 1 Kr dxx 27 -1.972897 1 Kr dyy 29 -1.972897 1 Kr dzz 3 -0.947914 1 Kr s 4 -0.516172 1 Kr s 2 -0.160268 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.484524D+00 + MO Center= 4.7D-18, -9.6D-17, -8.1D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.956315 1 Kr py 9 0.509133 1 Kr px + 7 -0.394344 1 Kr py 6 -0.209945 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.484524D+00 + MO Center= -6.6D-17, -1.1D-17, -3.9D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.021616 1 Kr pz 8 -0.421271 1 Kr pz + 9 -0.378535 1 Kr px 6 0.156092 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.312671D+00 + MO Center= -5.9D-17, -4.3D-17, 1.4D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.974841 1 Kr dyy 23 -0.644710 1 Kr dzz + 18 -0.330131 1 Kr dxx + + Vector 11 Occ=1.000000D+00 E=-3.312671D+00 + MO Center= -1.6D-16, -7.5D-18, 8.2D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.934480 1 Kr dxx 23 -0.750650 1 Kr dzz + 21 -0.183830 1 Kr dyy 22 -0.152910 1 Kr dyz + + Vector 12 Occ=1.000000D+00 E=-3.312671D+00 + MO Center= 1.3D-17, -4.7D-17, -7.2D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.379813 1 Kr dyz 20 -0.985139 1 Kr dxz + 19 0.263457 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.312671D+00 + MO Center= 1.0D-16, 4.9D-17, 6.3D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.154396 1 Kr dxz 19 1.121998 1 Kr dxy + 22 0.602471 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.312671D+00 + MO Center= -2.0D-17, 7.0D-17, -2.3D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.274542 1 Kr dxy 22 -0.819616 1 Kr dyz + 20 -0.813191 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-9.122297D-01 + MO Center= 4.0D-16, -1.3D-15, 1.6D-15, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.672408 1 Kr s 3 0.478167 1 Kr s + 5 -0.442242 1 Kr s 2 0.172230 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.957612D-01 + MO Center= 6.2D-16, -2.2D-16, 5.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.847608 1 Kr px 9 0.393633 1 Kr px + 15 0.251985 1 Kr px 14 -0.245124 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-3.957612D-01 + MO Center= -2.9D-16, 1.3D-15, -1.7D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.766084 1 Kr pz 13 -0.363135 1 Kr py + 11 0.355772 1 Kr pz 12 0.262563 1 Kr px + 17 0.227749 1 Kr pz 10 -0.168642 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-3.957612D-01 + MO Center= -6.2D-16, 8.6D-16, 3.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.804151 1 Kr py 10 0.373451 1 Kr py + 14 0.375128 1 Kr pz 16 0.239066 1 Kr py + 11 0.174211 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 3.132081D-01 + MO Center= 6.5D-14, 6.8D-14, 1.6D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.900094 1 Kr py 15 0.872593 1 Kr px + 13 -0.779575 1 Kr py 12 -0.755756 1 Kr px + 10 -0.255500 1 Kr py 9 -0.247694 1 Kr px + 17 0.219500 1 Kr pz 14 -0.190109 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.132081D-01 + MO Center= 2.4D-13, -2.3D-13, -2.1D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.921847 1 Kr px 16 -0.873606 1 Kr py + 12 -0.798415 1 Kr px 13 0.756634 1 Kr py + 9 -0.261675 1 Kr px 10 0.247981 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 3.132081D-01 + MO Center= -1.8D-14, -4.2D-14, 2.5D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.250924 1 Kr pz 14 -1.083430 1 Kr pz + 11 -0.355087 1 Kr pz 16 -0.215430 1 Kr py + 13 0.186585 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.169645D-01 + MO Center= -2.9D-13, 2.1D-13, -2.4D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.539502 1 Kr s 4 1.903150 1 Kr s + 24 -0.704501 1 Kr dxx 27 -0.704501 1 Kr dyy + 29 -0.704501 1 Kr dzz 3 -0.310376 1 Kr s + 2 0.192856 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.189307D-01 + MO Center= 1.6D-16, -2.5D-16, -1.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.858679 1 Kr dxy 29 -0.813285 1 Kr dzz + 24 0.620925 1 Kr dxx 28 -0.433724 1 Kr dyz + 27 0.192360 1 Kr dyy 19 -0.190675 1 Kr dxy + 23 0.180595 1 Kr dzz 26 0.150622 1 Kr dxz + + Vector 24 Occ=0.000000D+00 E= 5.189307D-01 + MO Center= 3.4D-17, 7.7D-16, -9.1D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.999845 1 Kr dyy 24 -0.655877 1 Kr dxx + 29 -0.343968 1 Kr dzz 21 -0.222022 1 Kr dyy + + Vector 25 Occ=0.000000D+00 E= 5.189307D-01 + MO Center= 1.7D-15, -1.1D-15, -1.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.182607 1 Kr dyz 25 -0.926283 1 Kr dxy + 29 -0.470738 1 Kr dzz 24 0.445471 1 Kr dxx + 22 -0.262605 1 Kr dyz 19 0.205687 1 Kr dxy + + Vector 26 Occ=0.000000D+00 E= 5.189307D-01 + MO Center= -3.0D-16, -7.9D-17, -2.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.712613 1 Kr dxz 28 0.389630 1 Kr dyz + 20 -0.380296 1 Kr dxz + + Vector 27 Occ=0.000000D+00 E= 5.189307D-01 + MO Center= -1.5D-15, -7.6D-18, -1.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.223608 1 Kr dxy 28 1.169532 1 Kr dyz + 26 -0.376330 1 Kr dxz 19 -0.271709 1 Kr dxy + 22 -0.259702 1 Kr dyz 29 0.180413 1 Kr dzz + + Vector 28 Occ=0.000000D+00 E= 1.817854D+00 + MO Center= -4.0D-16, -1.5D-16, -8.2D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.037579 1 Kr s 24 -1.972897 1 Kr dxx + 27 -1.972897 1 Kr dyy 29 -1.972897 1 Kr dzz + 3 -0.947914 1 Kr s 4 -0.516172 1 Kr s + 2 -0.160268 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.6s wall: 5.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 5 3 6 8 9 7 11 + overlap 1.000 1.000 0.720 0.689 0.860 1.000 0.799 0.791 0.833 0.783 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 10 12 13 15 16 17 18 19 21 + overlap 0.551 0.765 0.782 0.759 1.000 0.915 0.871 0.899 0.766 0.877 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 26 24 23 27 26 28 29 + overlap 0.719 1.000 0.617 0.731 0.732 0.632 0.720 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.39E-4 2.41E-4 2.43E-4 4.85E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.17E-2 6.30E-2 6.39E-2 6.39E-2 6.39E-2 6.39E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.54 0.54 0.54 0.55 0.55 0.55 0.11 0.0 0.0 0.0 +dft:xcrho 40 50 55 0.18 0.19 0.20 0.18 0.19 0.20 3.56E-3 0.0 0.0 0.0 +dft:tabcd 40 50 55 0.11 0.12 0.12 0.12 0.12 0.12 2.24E-3 0.0 0.0 0.0 +dft:ebf 40 50 55 3.20E-2 3.60E-2 4.10E-2 3.40E-2 3.57E-2 3.89E-2 7.07E-4 0.0 0.0 0.0 +dft:excf 40 50 55 4.00E-2 4.52E-2 4.90E-2 4.26E-2 4.51E-2 4.83E-2 8.78E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 1.50E-3 2.00E-3 1.48E-3 1.49E-3 1.49E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.77E-5 3.99E-5 4.27E-5 8.54E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.23E-3 1.23E-3 1.23E-3 1.23E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 4.13E-3 4.13E-3 4.13E-3 8.26E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.54 0.54 0.54 0.55 0.55 0.55 0.11 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.75E-3 5.00E-3 3.12E-3 3.18E-3 3.22E-3 4.23E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.00E-3 7.00E-3 7.57E-3 7.58E-3 7.59E-3 7.59E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.62 0.63 0.63 0.64 0.64 0.64 0.64 0.0 0.0 0.0 +dft:total 1 1 1 0.63 0.64 0.65 0.66 0.66 0.66 0.66 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 9.78D-05s + + + Task times cpu: 0.6s wall: 0.7s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.530000 + 2 T T F F T 0.730000 0.000000 + 3 F F T T F 0.000000 0.470000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -21681,12 +34474,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.530 + Becke 1988 Exchange Functional 0.470 + Lee-Yang-Parr Correlation Functional 0.730 + Grid Information ---------------- Grid used for XC integration: medium @@ -21698,7 +34493,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21713,7 +34508,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -21722,19 +34517,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.53000000 Hartree-Fock Exchange - 0.27000000 Moller-Plesset 2nd Order Correlation - 1.00000000 B2PLYP (S Grimme, J.Chem.Phys. 124, 034108 (2006) doi:10.1063/1.2148954) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -21743,210 +34531,525 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 32.6 + Time prior to 1st pass: 32.6 - Time after variat. SCF: 333.6 - Time prior to 1st pass: 333.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2752.7563988444 -2.75D+03 3.95D-03 1.57D-01 334.5 - d= 0,ls=0.0,diis 2 -2752.7577639787 -1.37D-03 4.67D-04 6.80D-05 335.5 - d= 0,ls=0.0,diis 3 -2752.7577731720 -9.19D-06 1.19D-04 4.87D-06 336.4 - d= 0,ls=0.0,diis 4 -2752.7577736811 -5.09D-07 3.42D-05 6.16D-07 337.4 - d= 0,ls=0.0,diis 5 -2752.7577737596 -7.85D-08 1.58D-06 8.25D-10 338.3 + d= 0,ls=0.0,diis 1 -2752.7563970533 -2.75D+03 1.97D-03 3.94D-02 32.6 + 1.97D-03 3.94D-02 + d= 0,ls=0.0,diis 2 -2752.7577622107 -1.37D-03 2.34D-04 1.70D-05 32.7 + 2.34D-04 1.70D-05 + d= 0,ls=0.0,diis 3 -2752.7577731692 -1.10D-05 5.92D-05 1.21D-06 32.8 + 5.92D-05 1.21D-06 + d= 0,ls=0.0,diis 4 -2752.7577736762 -5.07D-07 1.71D-05 1.54D-07 32.9 + 1.71D-05 1.54D-07 + d= 0,ls=0.0,diis 5 -2752.7577737545 -7.83D-08 7.91D-07 2.09D-10 33.0 + 7.91D-07 2.09D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2752.757773759615 - One electron energy = -3827.770681170547 - Coulomb energy = 1169.920092678277 - Exchange-Corr. energy = -94.907185267346 + Total DFT energy = -2752.757773754509 + One electron energy = -3827.770677234543 + Coulomb energy = 1169.920088584221 + Exchange-Corr. energy = -94.907185104187 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999986955 - Total iterative time = 4.7s + Total iterative time = 0.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.801308D+00 - MO Center= -1.4D-16, -3.9D-17, 2.8D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.801308D+00 + MO Center= 2.1D-16, 5.7D-17, -1.4D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.889101 1 Kr py 9 0.633248 1 Kr px - 7 -0.366951 1 Kr py 6 -0.261355 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-7.801308D+00 - MO Center= 1.3D-16, -4.2D-17, 9.0D-19, r^2= 9.7D-02 + 11 0.921249 1 Kr pz 9 -0.555191 1 Kr px + 8 -0.380220 1 Kr pz 6 0.229139 1 Kr px + 10 -0.186955 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.801308D+00 + MO Center= 8.1D-17, -2.8D-16, 2.1D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.888114 1 Kr px 10 -0.630983 1 Kr py - 6 -0.366544 1 Kr px 7 0.260420 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.502752D+00 - MO Center= -1.2D-16, 4.5D-17, -6.3D-17, r^2= 1.1D-01 + 10 0.894910 1 Kr py 9 -0.599035 1 Kr px + 7 -0.369349 1 Kr py 6 0.247235 1 Kr px + 11 -0.179398 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.502752D+00 + MO Center= 9.0D-17, -3.6D-17, 2.2D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.014620 1 Kr dxy 22 0.991230 1 Kr dyz - 20 0.976162 1 Kr dxz - - Vector 11 Occ=2.000000D+00 E=-3.502752D+00 - MO Center= 1.2D-16, -6.2D-17, -1.2D-17, r^2= 1.1D-01 + 18 0.986455 1 Kr dxx 23 -0.585559 1 Kr dzz + 21 -0.400895 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.502752D+00 + MO Center= 5.3D-17, 7.0D-17, 2.3D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.409563 1 Kr dxz 22 -0.816846 1 Kr dyz - 19 -0.558472 1 Kr dxy - - Vector 12 Occ=2.000000D+00 E=-3.502752D+00 - MO Center= -4.1D-18, 1.8D-17, 1.3D-17, r^2= 1.1D-01 + 21 0.907297 1 Kr dyy 23 -0.796666 1 Kr dzz + + Vector 12 Occ=1.000000D+00 E=-3.502752D+00 + MO Center= -1.3D-16, 2.9D-16, -1.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.274037 1 Kr dxy 22 -1.145098 1 Kr dyz - 20 -0.158410 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.502752D+00 - MO Center= -3.2D-17, -2.5D-17, 2.6D-17, r^2= 1.1D-01 + 22 1.576663 1 Kr dyz 20 -0.662072 1 Kr dxz + + Vector 13 Occ=1.000000D+00 E=-3.502752D+00 + MO Center= -1.4D-16, -6.3D-17, -1.1D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.986319 1 Kr dyy 18 -0.592755 1 Kr dxx - 23 -0.393564 1 Kr dzz - - Vector 14 Occ=2.000000D+00 E=-3.502752D+00 - MO Center= -5.0D-18, 1.5D-17, 8.1D-17, r^2= 1.1D-01 + 20 1.584165 1 Kr dxz 22 0.669643 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.502752D+00 + MO Center= -1.1D-16, -3.8D-17, 5.3D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.912835 1 Kr dzz 18 -0.797806 1 Kr dxx - - Vector 15 Occ=2.000000D+00 E=-1.002565D+00 - MO Center= -6.8D-16, 7.0D-16, -7.2D-16, r^2= 8.3D-01 + 19 1.716908 1 Kr dxy + + Vector 15 Occ=1.000000D+00 E=-1.002565D+00 + MO Center= 1.0D-15, -5.5D-16, -2.4D-17, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.661173 1 Kr s 3 0.479427 1 Kr s 5 -0.452977 1 Kr s 2 0.169814 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-4.433868D-01 - MO Center= 2.8D-16, 3.6D-16, -3.9D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-4.433869D-01 + MO Center= 3.1D-16, -8.2D-16, 1.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.878438 1 Kr px 9 0.408067 1 Kr px - 15 0.270214 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-4.433868D-01 - MO Center= -2.4D-16, 1.5D-16, 9.0D-16, r^2= 1.2D+00 + 14 0.745247 1 Kr pz 12 -0.440442 1 Kr px + 11 0.346195 1 Kr pz 17 0.229243 1 Kr pz + 9 -0.204602 1 Kr px 13 -0.164940 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-4.433869D-01 + MO Center= -3.6D-16, 1.8D-15, 2.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.879196 1 Kr pz 11 0.408419 1 Kr pz - 17 0.270447 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-4.433868D-01 - MO Center= -1.3D-16, -2.4D-15, -2.8D-16, r^2= 1.2D+00 + 13 0.687887 1 Kr py 12 0.393890 1 Kr px + 14 0.385034 1 Kr pz 10 0.319549 1 Kr py + 16 0.211599 1 Kr py 9 0.182976 1 Kr px + 11 0.178862 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-4.433869D-01 + MO Center= -1.8D-16, 2.5D-16, -8.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.880357 1 Kr py 10 0.408958 1 Kr py - 16 0.270804 1 Kr py - + 12 0.653797 1 Kr px 13 -0.525543 1 Kr py + 9 0.303713 1 Kr px 14 0.270080 1 Kr pz + 10 -0.244134 1 Kr py 15 0.201112 1 Kr px + 16 -0.161661 1 Kr py + Vector 19 Occ=0.000000D+00 E= 3.504966D-01 - MO Center= 1.3D-14, 2.2D-16, -1.4D-15, r^2= 3.6D+00 + MO Center= 8.7D-16, 1.7D-14, 5.4D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.263204 1 Kr px 12 -1.100364 1 Kr px - 9 -0.360672 1 Kr px - + 16 1.269000 1 Kr py 13 -1.105412 1 Kr py + 10 -0.362327 1 Kr py + Vector 20 Occ=0.000000D+00 E= 3.504966D-01 - MO Center= -1.1D-14, -1.2D-15, -9.8D-14, r^2= 3.6D+00 + MO Center= 5.7D-14, -3.0D-15, 1.3D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.263123 1 Kr pz 14 -1.100293 1 Kr pz - 11 -0.360649 1 Kr pz - + 15 1.234354 1 Kr px 12 -1.075233 1 Kr px + 9 -0.352435 1 Kr px 17 0.295392 1 Kr pz + 14 -0.257313 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 3.504966D-01 - MO Center= 1.8D-16, 1.6D-14, -5.3D-16, r^2= 3.6D+00 + MO Center= 6.5D-15, -9.3D-17, -2.5D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.271098 1 Kr py 13 -1.107240 1 Kr py - 10 -0.362926 1 Kr py - + 17 1.235774 1 Kr pz 14 -1.076469 1 Kr pz + 11 -0.352840 1 Kr pz 15 -0.297045 1 Kr px + 12 0.258753 1 Kr px + Vector 22 Occ=0.000000D+00 E= 3.586063D-01 - MO Center= -1.9D-15, -1.5D-14, 1.0D-13, r^2= 2.8D+00 + MO Center= -6.5D-14, -1.3D-14, 1.1D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.589290 1 Kr s 4 1.898728 1 Kr s 24 -0.730195 1 Kr dxx 27 -0.730195 1 Kr dyy 29 -0.730195 1 Kr dzz 3 -0.316765 1 Kr s 2 0.190649 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.875306D-01 - MO Center= -5.3D-16, 8.5D-16, 1.3D-15, r^2= 1.2D+00 + MO Center= 2.6D-15, -1.5D-15, 4.7D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.360942 1 Kr dyz 27 0.560471 1 Kr dyy - 24 -0.530320 1 Kr dxx 22 -0.300799 1 Kr dyz - 25 -0.203144 1 Kr dxy 26 0.174054 1 Kr dxz - + 24 0.925280 1 Kr dxx 27 -0.783795 1 Kr dyy + 28 -0.333085 1 Kr dyz 18 -0.204508 1 Kr dxx + 21 0.173237 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 5.875306D-01 - MO Center= 1.1D-15, 3.3D-16, -5.3D-16, r^2= 1.2D+00 + MO Center= -8.6D-16, -9.2D-16, -1.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.104844 1 Kr dyz 24 0.689880 1 Kr dxx - 27 -0.686869 1 Kr dyy 22 -0.244196 1 Kr dyz - 18 -0.152479 1 Kr dxx 21 0.151814 1 Kr dyy - + 29 1.008079 1 Kr dzz 27 -0.632753 1 Kr dyy + 24 -0.375325 1 Kr dxx 23 -0.222808 1 Kr dzz + Vector 25 Occ=0.000000D+00 E= 5.875306D-01 - MO Center= 3.3D-16, -1.8D-17, 7.2D-16, r^2= 1.2D+00 + MO Center= -1.3D-15, -4.2D-17, -9.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.753829 1 Kr dxz 20 -0.387636 1 Kr dxz - + 28 1.515079 1 Kr dyz 25 0.734148 1 Kr dxy + 26 -0.382492 1 Kr dxz 22 -0.334867 1 Kr dyz + 24 0.203479 1 Kr dxx 19 -0.162264 1 Kr dxy + 27 -0.154957 1 Kr dyy + Vector 26 Occ=0.000000D+00 E= 5.875306D-01 - MO Center= 1.7D-17, -7.9D-16, -5.7D-17, r^2= 1.2D+00 + MO Center= 2.4D-16, 7.7D-16, 6.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.739563 1 Kr dxy 19 -0.384483 1 Kr dxy - 28 0.156450 1 Kr dyz - + 26 1.262914 1 Kr dxz 25 1.205482 1 Kr dxy + 20 -0.279133 1 Kr dxz 19 -0.266439 1 Kr dxy + 28 -0.259902 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 5.875306D-01 - MO Center= -5.3D-18, -4.1D-16, -7.4D-17, r^2= 1.2D+00 + MO Center= -2.3D-16, -1.9D-16, 3.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.011194 1 Kr dzz 24 -0.510433 1 Kr dxx - 27 -0.500761 1 Kr dyy 23 -0.223497 1 Kr dzz - 25 -0.213411 1 Kr dxy - + 26 1.169497 1 Kr dxz 25 -1.052156 1 Kr dxy + 28 0.800638 1 Kr dyz 20 -0.258486 1 Kr dxz + 19 0.232551 1 Kr dxy 22 -0.176959 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 1.915271D+00 - MO Center= -1.6D-16, 1.0D-16, -3.3D-17, r^2= 1.7D+00 + MO Center= -7.1D-17, -2.4D-16, 7.6D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.994142 1 Kr s 24 -1.964677 1 Kr dxx 27 -1.964677 1 Kr dyy 29 -1.964677 1 Kr dzz 3 -0.935272 1 Kr s 4 -0.543692 1 Kr s 2 -0.163267 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.801308D+00 + MO Center= 8.8D-17, -8.1D-17, 1.8D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.047092 1 Kr py 7 -0.432158 1 Kr py + 9 -0.304381 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.801308D+00 + MO Center= -3.0D-17, 8.6D-17, -1.4D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.048288 1 Kr px 6 -0.432651 1 Kr px + 10 0.302972 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.502752D+00 + MO Center= 9.8D-17, 1.6D-16, 1.3D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.965058 1 Kr dxx 21 -0.644942 1 Kr dyy + 23 -0.320116 1 Kr dzz 22 -0.248243 1 Kr dyz + + Vector 11 Occ=1.000000D+00 E=-3.502752D+00 + MO Center= -7.4D-18, -3.1D-17, 4.7D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.913361 1 Kr dzz 21 -0.735543 1 Kr dyy + 19 -0.295838 1 Kr dxy 20 -0.196083 1 Kr dxz + 18 -0.177818 1 Kr dxx 22 0.162916 1 Kr dyz + + Vector 12 Occ=1.000000D+00 E=-3.502752D+00 + MO Center= 2.9D-17, 5.7D-18, -2.1D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.461029 1 Kr dyz 20 0.869673 1 Kr dxz + 19 -0.171013 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.502752D+00 + MO Center= -1.9D-17, -5.0D-17, 1.9D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.180001 1 Kr dxz 19 -0.959932 1 Kr dxy + 22 -0.790286 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.502752D+00 + MO Center= -3.9D-17, 3.2D-17, 3.5D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.386709 1 Kr dxy 20 0.882621 1 Kr dxz + 22 -0.344859 1 Kr dyz 23 0.207355 1 Kr dzz + 21 -0.167617 1 Kr dyy + + Vector 15 Occ=1.000000D+00 E=-1.002565D+00 + MO Center= 3.6D-16, -4.3D-16, -1.9D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.661173 1 Kr s 3 0.479427 1 Kr s + 5 -0.452977 1 Kr s 2 0.169814 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-4.433869D-01 + MO Center= -2.7D-16, -2.7D-15, -6.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.533246 1 Kr px 13 0.502853 1 Kr py + 14 -0.489261 1 Kr pz 9 0.247712 1 Kr px + 10 0.233594 1 Kr py 11 -0.227280 1 Kr pz + 15 0.164030 1 Kr px 16 0.154681 1 Kr py + 17 -0.150500 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-4.433869D-01 + MO Center= 3.5D-16, -1.9D-16, -1.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.703308 1 Kr pz 12 0.511753 1 Kr px + 11 0.326713 1 Kr pz 9 0.237728 1 Kr px + 17 0.216343 1 Kr pz 15 0.157419 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-4.433869D-01 + MO Center= 1.5D-16, 4.8D-17, 2.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.709699 1 Kr py 12 -0.479944 1 Kr px + 10 0.329681 1 Kr py 9 -0.222952 1 Kr px + 16 0.218308 1 Kr py 14 0.206324 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 3.504966D-01 + MO Center= 2.2D-15, -3.4D-14, -3.9D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.260017 1 Kr py 13 -1.097587 1 Kr py + 10 -0.359762 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 3.504966D-01 + MO Center= 3.7D-14, -1.2D-15, 3.3D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.940122 1 Kr px 17 0.855013 1 Kr pz + 12 -0.818930 1 Kr px 14 -0.744793 1 Kr pz + 9 -0.268425 1 Kr px 11 -0.244125 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 3.504966D-01 + MO Center= 1.8D-14, 3.6D-15, -2.0D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.929663 1 Kr pz 15 0.851110 1 Kr px + 14 0.809820 1 Kr pz 12 -0.741393 1 Kr px + 11 0.265439 1 Kr pz 9 -0.243010 1 Kr px + 16 0.165031 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.586063D-01 + MO Center= -5.7D-14, 3.2D-14, -9.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.589290 1 Kr s 4 1.898728 1 Kr s + 24 -0.730195 1 Kr dxx 27 -0.730195 1 Kr dyy + 29 -0.730195 1 Kr dzz 3 -0.316765 1 Kr s + 2 0.190649 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.875306D-01 + MO Center= -5.5D-16, 3.1D-16, -9.5D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.961454 1 Kr dxx 27 -0.767849 1 Kr dyy + 18 -0.212503 1 Kr dxx 29 -0.193604 1 Kr dzz + 21 0.169712 1 Kr dyy + + Vector 24 Occ=0.000000D+00 E= 5.875306D-01 + MO Center= 3.3D-17, 7.7D-16, -6.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.303186 1 Kr dxy 26 -1.170677 1 Kr dxz + 19 -0.288034 1 Kr dxy 20 0.258746 1 Kr dxz + 28 0.217834 1 Kr dyz + + Vector 25 Occ=0.000000D+00 E= 5.875306D-01 + MO Center= -3.3D-16, 1.7D-15, 2.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.144000 1 Kr dxz 25 1.129046 1 Kr dxy + 28 -0.618661 1 Kr dyz 20 -0.252850 1 Kr dxz + 19 -0.249545 1 Kr dxy 29 0.222720 1 Kr dzz + + Vector 26 Occ=0.000000D+00 E= 5.875306D-01 + MO Center= 1.9D-16, 4.4D-16, 4.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.975491 1 Kr dzz 27 -0.663214 1 Kr dyy + 24 -0.312278 1 Kr dxx 25 -0.244977 1 Kr dxy + 26 -0.234420 1 Kr dxz 23 -0.215606 1 Kr dzz + 28 0.152988 1 Kr dyz + + Vector 27 Occ=0.000000D+00 E= 5.875306D-01 + MO Center= 6.0D-17, -3.5D-17, 7.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.631750 1 Kr dyz 26 0.612429 1 Kr dxz + 22 -0.360654 1 Kr dyz 25 0.277471 1 Kr dxy + + Vector 28 Occ=0.000000D+00 E= 1.915271D+00 + MO Center= -6.8D-17, -4.1D-17, -1.4D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.994142 1 Kr s 24 -1.964677 1 Kr dxx + 27 -1.964677 1 Kr dyy 29 -1.964677 1 Kr dzz + 3 -0.935272 1 Kr s 4 -0.543692 1 Kr s + 2 -0.163267 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.3s wall: 5.3s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 7 8 10 + overlap 1.000 1.000 0.938 0.899 0.948 1.000 0.773 0.824 0.947 0.933 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 12 14 15 16 17 18 19 20 + overlap 0.909 0.716 0.793 0.815 1.000 0.879 0.734 0.813 0.990 0.876 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 26 27 25 24 28 29 + overlap 0.870 1.000 0.975 0.978 0.780 0.954 0.823 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.50E-4 2.52E-4 2.53E-4 5.06E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.90E-2 6.17E-2 6.40E-2 6.42E-2 6.42E-2 6.42E-2 6.42E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.39 0.39 0.39 0.40 0.40 0.40 7.93E-2 0.0 0.0 0.0 +dft:xcrho 40 50 55 7.90E-2 8.35E-2 8.80E-2 7.93E-2 8.20E-2 8.40E-2 1.53E-3 0.0 0.0 0.0 +dft:tabcd 40 50 55 0.11 0.11 0.12 0.11 0.11 0.12 2.13E-3 0.0 0.0 0.0 +dft:ebf 40 50 55 3.10E-2 3.45E-2 3.80E-2 3.44E-2 3.53E-2 3.65E-2 6.64E-4 0.0 0.0 0.0 +dft:excf 40 50 55 1.30E-2 1.50E-2 1.60E-2 1.44E-2 1.49E-2 1.53E-2 2.79E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 1.48E-3 1.48E-3 1.48E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.98E-5 4.32E-5 8.63E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.20E-3 1.20E-3 1.21E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 4.03E-3 4.03E-3 4.03E-3 8.06E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.39 0.39 0.40 0.40 0.40 0.40 7.95E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.50E-3 3.00E-3 3.05E-3 3.16E-3 3.23E-3 4.25E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 6.75E-3 8.00E-3 7.74E-3 7.76E-3 7.76E-3 7.76E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.47 0.47 0.47 0.48 0.48 0.48 0.48 0.0 0.0 0.0 +dft:total 1 1 1 0.48 0.48 0.49 0.49 0.49 0.49 0.49 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.63D-04s + + + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 T T T F T 0.810000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 0.190000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -21964,12 +35067,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + Grid Information ---------------- Grid used for XC integration: medium @@ -21981,7 +35088,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21996,7 +35103,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -22005,18 +35112,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3LYP (PJ Stephens, FJ Devlin, CF Chabalowski, MJ Frisch, J.Phys.Chem. 98, 11623 (1994) doi:10.1021/j100096a001) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -22025,217 +35126,519 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 33.1 + Time prior to 1st pass: 33.1 - Time after variat. SCF: 338.9 - Time prior to 1st pass: 338.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.2729933347 -2.75D+03 7.15D-03 5.48D-01 339.9 - d= 0,ls=0.0,diis 2 -2753.2770511662 -4.06D-03 1.27D-03 4.27D-04 340.9 - d= 0,ls=0.0,diis 3 -2753.2770884524 -3.73D-05 5.11D-04 6.22D-05 341.8 - d= 0,ls=0.0,diis 4 -2753.2770976395 -9.19D-06 1.19D-04 7.85D-06 342.8 - d= 0,ls=0.0,diis 5 -2753.2770986019 -9.62D-07 1.64D-06 1.60D-09 343.7 + d= 0,ls=0.0,diis 1 -2753.2729905390 -2.75D+03 3.57D-03 1.37D-01 33.1 + 3.57D-03 1.37D-01 + d= 0,ls=0.0,diis 2 -2753.2770483907 -4.06D-03 6.37D-04 1.07D-04 33.2 + 6.37D-04 1.07D-04 + d= 0,ls=0.0,diis 3 -2753.2770884622 -4.01D-05 2.55D-04 1.55D-05 33.3 + 2.55D-04 1.55D-05 + d= 0,ls=0.0,diis 4 -2753.2770976318 -9.17D-06 5.95D-05 1.96D-06 33.4 + 5.95D-05 1.96D-06 + d= 0,ls=0.0,diis 5 -2753.2770985944 -9.63D-07 8.26D-07 4.06D-10 33.5 + 8.26D-07 4.06D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.277098601936 - One electron energy = -3827.634595680096 - Coulomb energy = 1169.766765496707 - Exchange-Corr. energy = -95.409268418547 + Total DFT energy = -2753.277098594356 + One electron energy = -3827.634594282884 + Coulomb energy = 1169.766764033610 + Exchange-Corr. energy = -95.409268345082 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999986996 - Total iterative time = 4.8s + Total iterative time = 0.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.396109D+00 - MO Center= -1.6D-17, 8.2D-17, 2.3D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.396109D+00 + MO Center= -6.0D-16, 7.9D-17, 3.1D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.009549 1 Kr py 7 -0.416448 1 Kr py - 11 -0.399723 1 Kr pz 8 0.164889 1 Kr pz - - Vector 9 Occ=2.000000D+00 E=-7.396109D+00 - MO Center= -3.2D-16, -9.8D-18, 1.7D-16, r^2= 9.7D-02 + 9 1.004055 1 Kr px 6 -0.414182 1 Kr px + 10 0.323798 1 Kr py 11 0.276307 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.396109D+00 + MO Center= 1.6D-16, -8.2D-18, 3.4D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.846990 1 Kr pz 9 -0.630920 1 Kr px - 8 -0.349391 1 Kr pz 10 0.271780 1 Kr py - 6 0.260260 1 Kr px - - Vector 10 Occ=2.000000D+00 E=-3.256963D+00 - MO Center= 3.2D-17, 1.5D-18, -4.1D-17, r^2= 1.1D-01 + 11 1.045635 1 Kr pz 8 -0.431334 1 Kr pz + 10 -0.221854 1 Kr py 9 -0.216203 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.256963D+00 + MO Center= 8.1D-18, 2.7D-19, 2.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.717640 1 Kr dxz - - Vector 11 Occ=2.000000D+00 E=-3.256963D+00 - MO Center= -5.0D-17, 1.3D-16, -1.5D-17, r^2= 1.1D-01 + 21 0.978024 1 Kr dyy 23 -0.603257 1 Kr dzz + 18 -0.374767 1 Kr dxx 22 -0.185106 1 Kr dyz + + Vector 11 Occ=1.000000D+00 E=-3.256963D+00 + MO Center= 1.9D-17, -4.9D-17, -2.0D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.690005 1 Kr dxy 22 0.318936 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.256963D+00 - MO Center= -7.8D-19, 7.0D-17, -2.8D-17, r^2= 1.1D-01 + 18 0.914289 1 Kr dxx 23 -0.780410 1 Kr dzz + + Vector 12 Occ=1.000000D+00 E=-3.256963D+00 + MO Center= 1.0D-17, 6.0D-17, 5.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.688730 1 Kr dyz 19 -0.322280 1 Kr dxy - - Vector 13 Occ=2.000000D+00 E=-3.256963D+00 - MO Center= 2.8D-17, 2.4D-17, 2.0D-18, r^2= 1.1D-01 + 22 1.230669 1 Kr dyz 20 -1.025907 1 Kr dxz + 19 0.603448 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.256963D+00 + MO Center= 7.2D-18, 2.3D-19, 5.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.976584 1 Kr dxx 23 -0.647662 1 Kr dzz - 21 -0.328922 1 Kr dyy - - Vector 14 Occ=2.000000D+00 E=-3.256963D+00 - MO Center= 9.9D-18, -1.7D-16, -3.3D-17, r^2= 1.1D-01 + 20 1.358165 1 Kr dxz 22 1.025038 1 Kr dyz + 19 0.195130 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.256963D+00 + MO Center= -7.2D-17, -4.5D-17, 2.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.937744 1 Kr dyy 23 -0.753690 1 Kr dzz - 18 -0.184054 1 Kr dxx - - Vector 15 Occ=2.000000D+00 E=-8.925284D-01 - MO Center= -8.6D-16, -3.0D-15, -5.0D-15, r^2= 8.2D-01 + 19 1.595903 1 Kr dxy 22 -0.595236 1 Kr dyz + 20 0.211984 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-8.925284D-01 + MO Center= 6.1D-16, 7.7D-17, 3.9D-16, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.674426 1 Kr s 3 0.483761 1 Kr s 5 -0.453328 1 Kr s 2 0.173409 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.847782D-01 - MO Center= -8.7D-16, -1.9D-16, -1.1D-15, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.847782D-01 + MO Center= 4.3D-16, 2.8D-16, 4.4D-18, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.804286 1 Kr py 10 0.375284 1 Kr py - 14 -0.290807 1 Kr pz 16 0.246918 1 Kr py - 12 0.213985 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-3.847782D-01 - MO Center= 1.5D-15, -1.1D-15, -1.8D-15, r^2= 1.2D+00 + 12 0.780727 1 Kr px 14 0.392505 1 Kr pz + 9 0.364291 1 Kr px 15 0.239686 1 Kr px + 11 0.183145 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-3.847782D-01 + MO Center= 4.7D-16, -1.3D-17, 8.9D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.842474 1 Kr px 9 0.393102 1 Kr px - 15 0.258642 1 Kr px 14 0.214421 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-3.847782D-01 - MO Center= -1.1D-15, 6.1D-16, 2.6D-15, r^2= 1.2D+00 + 14 0.787842 1 Kr pz 12 -0.379186 1 Kr px + 11 0.367611 1 Kr pz 17 0.241870 1 Kr pz + 9 -0.176930 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-3.847782D-01 + MO Center= 2.4D-16, 3.9D-16, 1.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.804170 1 Kr pz 11 0.375230 1 Kr pz - 13 0.329942 1 Kr py 17 0.246883 1 Kr pz - 10 0.153953 1 Kr py - + 13 0.866509 1 Kr py 10 0.404317 1 Kr py + 16 0.266021 1 Kr py 12 -0.154654 1 Kr px + Vector 19 Occ=0.000000D+00 E= 2.887173D-01 - MO Center= -1.3D-13, 4.1D-14, -1.9D-15, r^2= 3.6D+00 + MO Center= 1.1D-15, 2.4D-16, -7.0D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.215104 1 Kr px 12 -1.058117 1 Kr px - 16 -0.373189 1 Kr py 9 -0.348161 1 Kr px - 13 0.324974 1 Kr py - + 17 1.255316 1 Kr pz 14 -1.093133 1 Kr pz + 11 -0.359682 1 Kr pz 15 -0.198843 1 Kr px + 12 0.173153 1 Kr px + Vector 20 Occ=0.000000D+00 E= 2.887173D-01 - MO Center= -8.7D-14, -2.9D-13, -1.3D-14, r^2= 3.6D+00 + MO Center= 3.8D-14, 5.4D-14, 5.2D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.214334 1 Kr py 13 -1.057445 1 Kr py - 15 0.372055 1 Kr px 10 -0.347940 1 Kr py - 12 -0.323987 1 Kr px - + 16 1.042615 1 Kr py 13 -0.907912 1 Kr py + 15 0.721645 1 Kr px 12 -0.628411 1 Kr px + 10 -0.298738 1 Kr py 9 -0.206771 1 Kr px + Vector 21 Occ=0.000000D+00 E= 2.887173D-01 - MO Center= 1.1D-14, 1.5D-14, -3.9D-13, r^2= 3.6D+00 + MO Center= 1.7D-13, -1.2D-13, 2.8D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.269901 1 Kr pz 14 -1.105833 1 Kr pz - 11 -0.363861 1 Kr pz - + 15 1.027532 1 Kr px 12 -0.894778 1 Kr px + 16 -0.726851 1 Kr py 13 0.632944 1 Kr py + 9 -0.294416 1 Kr px 10 0.208263 1 Kr py + 17 0.178881 1 Kr pz 14 -0.155770 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 2.942955D-01 - MO Center= 2.1D-13, 2.3D-13, 4.1D-13, r^2= 2.8D+00 + MO Center= -2.0D-13, 6.3D-14, -2.7D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.538342 1 Kr s 4 1.902691 1 Kr s 24 -0.703905 1 Kr dxx 27 -0.703905 1 Kr dyy 29 -0.703905 1 Kr dzz 3 -0.307937 1 Kr s 2 0.193000 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.040157D-01 - MO Center= 2.0D-16, 1.1D-15, 9.2D-16, r^2= 1.2D+00 + MO Center= -2.8D-17, -5.2D-18, -1.2D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.236888 1 Kr dxy 26 0.658015 1 Kr dxz - 29 -0.535270 1 Kr dzz 27 0.503406 1 Kr dyy - 19 -0.276174 1 Kr dxy 28 0.266666 1 Kr dyz - + 26 1.676166 1 Kr dxz 25 0.535096 1 Kr dxy + 20 -0.374256 1 Kr dxz + Vector 24 Occ=0.000000D+00 E= 5.040157D-01 - MO Center= 3.2D-16, 1.3D-15, 1.6D-15, r^2= 1.2D+00 + MO Center= -2.1D-15, 1.2D-16, -1.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.986218 1 Kr dxz 27 -0.677491 1 Kr dyy - 29 0.657987 1 Kr dzz 25 0.598639 1 Kr dxy - 20 -0.220204 1 Kr dxz 21 0.151271 1 Kr dyy - + 24 1.003139 1 Kr dxx 29 -0.642579 1 Kr dzz + 27 -0.360560 1 Kr dyy 18 -0.223982 1 Kr dxx + Vector 25 Occ=0.000000D+00 E= 5.040157D-01 - MO Center= 3.0D-16, -7.0D-16, 1.1D-15, r^2= 1.2D+00 + MO Center= -2.6D-16, 1.2D-16, 5.6D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.183957 1 Kr dxz 25 -0.858464 1 Kr dxy - 28 -0.845399 1 Kr dyz 27 0.284978 1 Kr dyy - 20 -0.264355 1 Kr dxz 29 -0.211099 1 Kr dzz - 19 0.191679 1 Kr dxy 22 0.188762 1 Kr dyz - + 27 0.942926 1 Kr dyy 29 -0.774387 1 Kr dzz + 28 0.258909 1 Kr dyz 21 -0.210537 1 Kr dyy + 23 0.172906 1 Kr dzz 24 -0.168539 1 Kr dxx + Vector 26 Occ=0.000000D+00 E= 5.040157D-01 - MO Center= 2.6D-16, 2.8D-16, 3.8D-16, r^2= 1.2D+00 + MO Center= 2.4D-16, -1.0D-15, -5.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.999086 1 Kr dxx 29 -0.521197 1 Kr dzz - 27 -0.477889 1 Kr dyy 25 -0.235639 1 Kr dxy - 18 -0.223077 1 Kr dxx 28 0.206743 1 Kr dyz - + 28 1.736356 1 Kr dyz 22 -0.387696 1 Kr dyz + 29 0.157312 1 Kr dzz + Vector 27 Occ=0.000000D+00 E= 5.040157D-01 - MO Center= 4.1D-16, 1.1D-15, 9.3D-17, r^2= 1.2D+00 + MO Center= -4.5D-16, -2.3D-16, 5.9D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.512312 1 Kr dyz 25 -0.659646 1 Kr dxy - 26 0.536006 1 Kr dxz 22 -0.337671 1 Kr dyz - 24 -0.183300 1 Kr dxx - + 25 1.675972 1 Kr dxy 26 -0.536188 1 Kr dxz + 19 -0.374213 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 1.790468D+00 - MO Center= 1.3D-16, -2.3D-16, -1.1D-16, r^2= 1.7D+00 + MO Center= -1.5D-16, 6.2D-17, 8.2D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.038080 1 Kr s 24 -1.973534 1 Kr dxx 27 -1.973534 1 Kr dyy 29 -1.973534 1 Kr dzz 3 -0.944563 1 Kr s 4 -0.514042 1 Kr s 2 -0.160655 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.396109D+00 + MO Center= 5.0D-17, 1.6D-16, -6.6D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.840979 1 Kr pz 10 -0.618166 1 Kr py + 8 -0.346912 1 Kr pz 9 0.316136 1 Kr px + 7 0.254999 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.396109D+00 + MO Center= -2.2D-16, 9.2D-17, -5.7D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.043576 1 Kr px 6 -0.430485 1 Kr px + 11 -0.243551 1 Kr pz 10 0.202358 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.256963D+00 + MO Center= 8.8D-17, 3.7D-19, 6.2D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.922664 1 Kr dxx 23 -0.776271 1 Kr dzz + + Vector 11 Occ=1.000000D+00 E=-3.256963D+00 + MO Center= 4.0D-18, 4.5D-18, -1.8D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.450956 1 Kr dxz 22 -0.695082 1 Kr dyz + 19 0.583983 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.256963D+00 + MO Center= -5.3D-17, 1.1D-17, 8.3D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.169032 1 Kr dyz 20 0.821356 1 Kr dxz + 19 -0.791837 1 Kr dxy 21 0.313372 1 Kr dyy + 23 -0.164917 1 Kr dzz + + Vector 13 Occ=1.000000D+00 E=-3.256963D+00 + MO Center= -3.3D-17, 7.9D-17, -2.6D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.885593 1 Kr dyy 19 0.605219 1 Kr dxy + 23 -0.569163 1 Kr dzz 20 -0.424379 1 Kr dxz + 18 -0.316430 1 Kr dxx + + Vector 14 Occ=1.000000D+00 E=-3.256963D+00 + MO Center= -1.6D-16, -8.6D-17, -1.4D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.273076 1 Kr dxy 22 1.053608 1 Kr dyz + 21 -0.276208 1 Kr dyy 23 0.157259 1 Kr dzz + + Vector 15 Occ=1.000000D+00 E=-8.925284D-01 + MO Center= 1.4D-15, 5.9D-17, 9.8D-16, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.674426 1 Kr s 3 0.483761 1 Kr s + 5 -0.453328 1 Kr s 2 0.173409 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.847782D-01 + MO Center= 5.4D-16, 3.9D-16, -4.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.781491 1 Kr pz 13 -0.397127 1 Kr py + 11 0.364647 1 Kr pz 17 0.239920 1 Kr pz + 10 -0.185301 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-3.847782D-01 + MO Center= -7.6D-17, -2.1D-16, 8.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.689749 1 Kr px 13 -0.451622 1 Kr py + 9 0.321840 1 Kr px 14 -0.312279 1 Kr pz + 10 -0.210729 1 Kr py 15 0.211755 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-3.847782D-01 + MO Center= -1.2D-15, -4.7D-15, -1.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.644642 1 Kr py 12 0.541002 1 Kr px + 10 0.300793 1 Kr py 14 0.262656 1 Kr pz + 9 0.252434 1 Kr px 16 0.197907 1 Kr py + 15 0.166089 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 2.887173D-01 + MO Center= -6.6D-16, -8.5D-14, 6.2D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.027982 1 Kr py 13 -0.895170 1 Kr py + 17 -0.747890 1 Kr pz 14 0.651265 1 Kr pz + 10 -0.294545 1 Kr py 11 0.214291 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.887173D-01 + MO Center= 4.5D-15, 6.0D-14, 8.2D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.026988 1 Kr pz 14 -0.894304 1 Kr pz + 16 0.746761 1 Kr py 13 -0.650282 1 Kr py + 11 -0.294260 1 Kr pz 10 -0.213968 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 2.887173D-01 + MO Center= 1.6D-13, -6.1D-15, -6.0D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.269768 1 Kr px 12 -1.105718 1 Kr px + 9 -0.363823 1 Kr px + + Vector 22 Occ=0.000000D+00 E= 2.942955D-01 + MO Center= -1.7D-13, 3.0D-14, -1.4D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.538342 1 Kr s 4 1.902691 1 Kr s + 24 -0.703905 1 Kr dxx 27 -0.703905 1 Kr dyy + 29 -0.703905 1 Kr dzz 3 -0.307937 1 Kr s + 2 0.193000 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.040157D-01 + MO Center= -7.2D-16, 5.8D-16, -9.4D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 -0.872403 1 Kr dyy 24 0.849817 1 Kr dxx + 25 0.351766 1 Kr dxy 21 0.194791 1 Kr dyy + 18 -0.189748 1 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 5.040157D-01 + MO Center= 1.8D-16, 7.2D-17, -2.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.007034 1 Kr dzz 27 -0.513589 1 Kr dyy + 24 -0.493445 1 Kr dxx 25 -0.234729 1 Kr dxy + 23 -0.224852 1 Kr dzz + + Vector 25 Occ=0.000000D+00 E= 5.040157D-01 + MO Center= -6.4D-16, 3.2D-16, -8.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.656725 1 Kr dxz 25 -0.605677 1 Kr dxy + 20 -0.369915 1 Kr dxz + + Vector 26 Occ=0.000000D+00 E= 5.040157D-01 + MO Center= 7.5D-17, 2.4D-16, -1.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.586067 1 Kr dyz 25 -0.738110 1 Kr dxy + 22 -0.354139 1 Kr dyz 26 -0.230277 1 Kr dxz + 19 0.164806 1 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 5.040157D-01 + MO Center= 2.1D-16, 3.7D-15, 1.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.423163 1 Kr dxy 28 0.753502 1 Kr dyz + 26 0.553387 1 Kr dxz 19 -0.317765 1 Kr dxy + 24 -0.267663 1 Kr dxx 22 -0.168243 1 Kr dyz + 29 0.153543 1 Kr dzz + + Vector 28 Occ=0.000000D+00 E= 1.790468D+00 + MO Center= -2.7D-17, 1.5D-16, -6.8D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.038080 1 Kr s 24 -1.973534 1 Kr dxx + 27 -1.973534 1 Kr dyy 29 -1.973534 1 Kr dzz + 3 -0.944563 1 Kr s 4 -0.514042 1 Kr s + 2 -0.160655 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.4s wall: 5.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 9 8 13 + overlap 1.000 1.000 0.876 0.638 0.758 1.000 0.831 0.880 0.797 0.890 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 12 12 15 18 16 17 20 19 + overlap 0.995 0.661 0.734 0.621 1.000 0.773 0.804 0.661 0.803 0.624 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 25 23 24 26 27 28 29 + overlap 0.821 1.000 0.785 0.741 0.774 0.916 0.672 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.45E-4 2.48E-4 2.50E-4 5.01E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.25E-2 6.40E-2 6.44E-2 6.44E-2 6.44E-2 6.44E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.40 0.40 0.40 0.41 0.41 0.41 8.10E-2 0.0 0.0 0.0 +dft:xcrho 40 50 65 7.90E-2 8.07E-2 8.30E-2 7.73E-2 8.05E-2 8.38E-2 1.29E-3 0.0 0.0 0.0 +dft:tabcd 40 50 65 0.11 0.11 0.12 0.11 0.11 0.12 1.77E-3 0.0 0.0 0.0 +dft:ebf 40 50 65 3.20E-2 3.57E-2 4.20E-2 3.36E-2 3.53E-2 3.72E-2 5.73E-4 0.0 0.0 0.0 +dft:excf 40 50 65 1.80E-2 2.15E-2 2.40E-2 2.33E-2 2.42E-2 2.56E-2 3.94E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.75E-3 3.00E-3 1.50E-3 1.50E-3 1.50E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 7.50E-4 1.00E-3 4.48E-5 4.66E-5 4.86E-5 9.73E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 1.22E-3 1.22E-3 1.22E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.25E-3 3.00E-3 4.03E-3 4.03E-3 4.03E-3 8.06E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.40 0.40 0.41 0.41 0.41 0.41 8.12E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 3.06E-3 3.14E-3 3.17E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.25E-3 8.00E-3 7.59E-3 7.60E-3 7.61E-3 7.61E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.47 0.48 0.48 0.49 0.49 0.49 0.49 0.0 0.0 0.0 +dft:total 1 1 1 0.48 0.49 0.50 0.50 0.50 0.50 0.50 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 9.78D-05s + + + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F T F F F 0.810000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 1.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F T 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -22253,12 +35656,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1986 Correlation Functional 0.810 non-local + VWN I RPA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -22270,7 +35677,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -22285,7 +35692,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -22294,18 +35701,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3P86 (unpublished analog of B3LYP) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -22314,215 +35715,525 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 33.6 + Time prior to 1st pass: 33.6 - Time after variat. SCF: 344.4 - Time prior to 1st pass: 344.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2754.1066694155 -2.75D+03 7.36D-03 4.70D-01 345.3 - d= 0,ls=0.0,diis 2 -2754.1104072801 -3.74D-03 2.07D-03 6.07D-04 346.3 - d= 0,ls=0.0,diis 3 -2754.1104848359 -7.76D-05 7.15D-04 2.29D-04 347.2 - d= 0,ls=0.0,diis 4 -2754.1105177233 -3.29D-05 2.00D-05 7.00D-07 348.2 - d= 0,ls=0.0,diis 5 -2754.1105177563 -3.30D-08 1.28D-06 1.05D-09 349.2 + d= 0,ls=0.0,diis 1 -2754.1066664333 -2.75D+03 3.68D-03 1.18D-01 33.6 + 3.68D-03 1.18D-01 + d= 0,ls=0.0,diis 2 -2754.1104044194 -3.74D-03 1.03D-03 1.52D-04 33.7 + 1.03D-03 1.52D-04 + d= 0,ls=0.0,diis 3 -2754.1104848650 -8.04D-05 3.57D-04 5.71D-05 33.8 + 3.57D-04 5.71D-05 + d= 0,ls=0.0,diis 4 -2754.1105177157 -3.29D-05 1.01D-05 1.75D-07 33.9 + 1.01D-05 1.75D-07 + d= 0,ls=0.0,diis 5 -2754.1105177489 -3.32D-08 6.49D-07 2.70D-10 34.0 + 6.49D-07 2.70D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2754.110517756280 - One electron energy = -3827.932729947071 - Coulomb energy = 1170.078160213545 - Exchange-Corr. energy = -96.255948022753 + Total DFT energy = -2754.110517748907 + One electron energy = -3827.932728456542 + Coulomb energy = 1170.078158654334 + Exchange-Corr. energy = -96.255947946699 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987506 - Total iterative time = 4.8s + Total iterative time = 0.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.421056D+00 - MO Center= -5.7D-17, -7.5D-17, 3.7D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.421056D+00 + MO Center= 1.3D-16, 4.0D-16, 2.8D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.066891 1 Kr pz 8 -0.440112 1 Kr pz - 10 -0.163749 1 Kr py 9 -0.156842 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-7.421056D+00 - MO Center= 3.5D-18, -2.4D-16, 7.8D-17, r^2= 9.7D-02 + 11 0.805968 1 Kr pz 10 -0.730589 1 Kr py + 8 -0.332477 1 Kr pz 7 0.301381 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.421056D+00 + MO Center= 1.2D-16, 2.4D-16, -1.1D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.078109 1 Kr py 7 -0.444740 1 Kr py - 11 0.165374 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.279215D+00 - MO Center= -4.0D-17, 7.0D-18, -2.8D-17, r^2= 1.1D-01 + 10 0.737516 1 Kr py 11 0.706347 1 Kr pz + 9 0.383162 1 Kr px 7 -0.304239 1 Kr py + 8 -0.291381 1 Kr pz 6 -0.158061 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.279215D+00 + MO Center= -2.0D-17, -2.0D-16, 8.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.650504 1 Kr dxz 19 -0.480704 1 Kr dxy - - Vector 11 Occ=2.000000D+00 E=-3.279215D+00 - MO Center= -1.1D-16, -4.9D-17, -2.5D-17, r^2= 1.1D-01 + 21 0.967685 1 Kr dyy 23 -0.655672 1 Kr dzz + 18 -0.312012 1 Kr dxx 20 0.171008 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.279215D+00 + MO Center= 4.1D-17, 8.6D-19, -3.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.636570 1 Kr dxy 20 0.462257 1 Kr dxz - 22 0.265516 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.279215D+00 - MO Center= 2.2D-17, -1.4D-16, -5.5D-17, r^2= 1.1D-01 + 18 0.895751 1 Kr dxx 23 -0.686732 1 Kr dzz + 19 -0.495906 1 Kr dxy 20 0.255260 1 Kr dxz + 21 -0.209019 1 Kr dyy + + Vector 12 Occ=1.000000D+00 E=-3.279215D+00 + MO Center= -2.8D-17, -1.8D-17, 1.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.698220 1 Kr dyz 19 -0.230085 1 Kr dxy - 20 -0.159074 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.279215D+00 - MO Center= 2.0D-17, 1.5D-16, 3.8D-17, r^2= 1.1D-01 + 20 -1.148265 1 Kr dxz 19 1.116019 1 Kr dxy + 23 -0.289948 1 Kr dzz 22 0.282996 1 Kr dyz + 18 0.274425 1 Kr dxx + + Vector 13 Occ=1.000000D+00 E=-3.279215D+00 + MO Center= 1.2D-17, -4.2D-17, -3.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.944627 1 Kr dyy 23 -0.739612 1 Kr dzz - 18 -0.205015 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.279215D+00 - MO Center= 6.9D-17, -2.8D-17, 5.2D-17, r^2= 1.1D-01 + 19 1.213087 1 Kr dxy 20 1.161712 1 Kr dxz + 22 -0.320455 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.279215D+00 + MO Center= -6.9D-18, -2.6D-17, 2.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.972206 1 Kr dxx 23 -0.663812 1 Kr dzz - 21 -0.308394 1 Kr dyy - - Vector 15 Occ=2.000000D+00 E=-9.152118D-01 - MO Center= 9.7D-16, -2.4D-16, -7.2D-16, r^2= 8.3D-01 + 22 1.660479 1 Kr dyz 20 0.448164 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-9.152118D-01 + MO Center= -1.3D-15, -5.4D-17, 7.7D-17, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.672787 1 Kr s 3 0.481493 1 Kr s 5 -0.446929 1 Kr s 2 0.172865 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-4.077719D-01 - MO Center= 7.6D-16, 6.1D-16, 4.2D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-4.077719D-01 + MO Center= -3.5D-17, -1.5D-17, 4.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.732630 1 Kr pz 13 0.489998 1 Kr py - 11 0.341105 1 Kr pz 10 0.228138 1 Kr py - 17 0.219306 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-4.077719D-01 - MO Center= 3.2D-16, -1.0D-15, 3.9D-16, r^2= 1.2D+00 + 14 0.729048 1 Kr pz 12 0.423978 1 Kr px + 11 0.339437 1 Kr pz 13 0.272398 1 Kr py + 17 0.218234 1 Kr pz 9 0.197400 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-4.077719D-01 + MO Center= 2.3D-16, -6.4D-16, -2.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.724346 1 Kr py 14 -0.498506 1 Kr pz - 10 0.337248 1 Kr py 11 -0.232099 1 Kr pz - 16 0.216826 1 Kr py - - Vector 18 Occ=2.000000D+00 E=-4.077719D-01 - MO Center= -1.1D-15, -8.5D-17, -6.3D-16, r^2= 1.2D+00 + 12 0.722344 1 Kr px 13 -0.446769 1 Kr py + 9 0.336316 1 Kr px 14 -0.253152 1 Kr pz + 15 0.216227 1 Kr px 10 -0.208011 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-4.077719D-01 + MO Center= -2.6D-16, 5.4D-16, -1.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.874392 1 Kr px 9 0.407107 1 Kr px - 15 0.261741 1 Kr px - + 13 0.715309 1 Kr py 14 -0.435744 1 Kr pz + 10 0.333040 1 Kr py 12 0.289707 1 Kr px + 16 0.214121 1 Kr py 11 -0.202877 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 2.777420D-01 - MO Center= 8.4D-13, 9.1D-13, -4.9D-13, r^2= 2.8D+00 + MO Center= -9.7D-13, -7.1D-14, -2.2D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.524902 1 Kr s 4 1.905051 1 Kr s 24 -0.697359 1 Kr dxx 27 -0.697359 1 Kr dyy 29 -0.697359 1 Kr dzz 3 -0.306771 1 Kr s 2 0.193739 1 Kr s - + Vector 20 Occ=0.000000D+00 E= 2.787000D-01 - MO Center= -2.4D-14, -1.3D-13, -1.8D-13, r^2= 3.6D+00 + MO Center= 9.2D-13, -1.5D-13, -5.1D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.024541 1 Kr pz 14 -0.888381 1 Kr pz - 16 0.742502 1 Kr py 13 -0.643824 1 Kr py - 11 -0.291744 1 Kr pz 10 -0.211432 1 Kr py - + 15 1.253016 1 Kr px 12 -1.086492 1 Kr px + 9 -0.356803 1 Kr px 16 -0.210268 1 Kr py + 13 0.182324 1 Kr py + Vector 21 Occ=0.000000D+00 E= 2.787000D-01 - MO Center= 8.4D-14, -7.7D-13, 5.5D-13, r^2= 3.6D+00 + MO Center= 2.9D-14, 6.9D-14, 3.1D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.033212 1 Kr py 13 -0.895900 1 Kr py - 17 -0.734079 1 Kr pz 14 0.636521 1 Kr pz - 10 -0.294213 1 Kr py 11 0.209033 1 Kr pz - + 17 1.236453 1 Kr pz 14 -1.072131 1 Kr pz + 11 -0.352087 1 Kr pz 16 0.277611 1 Kr py + 13 -0.240717 1 Kr py + Vector 22 Occ=0.000000D+00 E= 2.787000D-01 - MO Center= -9.0D-13, -9.4D-15, 1.2D-13, r^2= 3.6D+00 + MO Center= 2.4D-14, 1.6D-13, -3.7D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.260313 1 Kr px 12 -1.092819 1 Kr px - 9 -0.358881 1 Kr px 17 -0.174495 1 Kr pz - 14 0.151305 1 Kr pz - + 16 1.223815 1 Kr py 13 -1.061172 1 Kr py + 10 -0.348488 1 Kr py 17 -0.292310 1 Kr pz + 14 0.253463 1 Kr pz 15 0.189302 1 Kr px + 12 -0.164144 1 Kr px + Vector 23 Occ=0.000000D+00 E= 4.783385D-01 - MO Center= -3.8D-16, -1.9D-18, -1.3D-16, r^2= 1.2D+00 + MO Center= 1.1D-17, -3.3D-16, 7.0D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.753568 1 Kr dxz 20 -0.391292 1 Kr dxz - 28 0.179991 1 Kr dyz - + 24 0.993614 1 Kr dxx 27 -0.692036 1 Kr dyy + 29 -0.301578 1 Kr dzz 18 -0.221716 1 Kr dxx + 21 0.154421 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 4.783385D-01 - MO Center= 4.9D-18, -4.7D-17, 1.1D-16, r^2= 1.2D+00 + MO Center= 2.5D-17, -4.1D-17, 3.8D-18, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.706623 1 Kr dyz 25 -0.383326 1 Kr dxy - 22 -0.380817 1 Kr dyz 26 -0.176258 1 Kr dxz - + 28 1.414357 1 Kr dyz 25 -0.994140 1 Kr dxy + 26 -0.353490 1 Kr dxz 22 -0.315600 1 Kr dyz + 19 0.221833 1 Kr dxy + Vector 25 Occ=0.000000D+00 E= 4.783385D-01 - MO Center= -3.9D-16, 2.2D-16, 1.5D-16, r^2= 1.2D+00 + MO Center= 9.2D-17, -8.9D-17, -2.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.989793 1 Kr dxx 27 -0.671098 1 Kr dyy - 29 -0.318696 1 Kr dzz 18 -0.220863 1 Kr dxx - 28 0.170817 1 Kr dyz - + 29 0.972845 1 Kr dzz 27 -0.747255 1 Kr dyy + 24 -0.225590 1 Kr dxx 23 -0.217081 1 Kr dzz + 21 0.166743 1 Kr dyy + Vector 26 Occ=0.000000D+00 E= 4.783385D-01 - MO Center= -1.0D-15, 2.4D-16, -2.4D-16, r^2= 1.2D+00 + MO Center= 2.0D-16, -9.2D-18, 1.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.718542 1 Kr dxy 19 -0.383476 1 Kr dxy - 28 0.372064 1 Kr dyz - + 26 1.243156 1 Kr dxz 28 0.913515 1 Kr dyz + 25 0.856416 1 Kr dxy 20 -0.277398 1 Kr dxz + 22 -0.203842 1 Kr dyz 19 -0.191101 1 Kr dxy + Vector 27 Occ=0.000000D+00 E= 4.783385D-01 - MO Center= 6.4D-18, -1.7D-16, 1.0D-16, r^2= 1.2D+00 + MO Center= -7.7D-17, 9.0D-17, -1.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.965255 1 Kr dzz 27 -0.764059 1 Kr dyy - 23 -0.215387 1 Kr dzz 24 -0.201196 1 Kr dxx - 21 0.170493 1 Kr dyy - + 26 -1.200738 1 Kr dxz 25 1.180480 1 Kr dxy + 28 0.528408 1 Kr dyz 20 0.267933 1 Kr dxz + 19 -0.263413 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 1.773111D+00 - MO Center= -7.8D-17, -7.4D-17, -2.3D-16, r^2= 1.7D+00 + MO Center= 2.2D-16, 3.0D-19, 1.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.050107 1 Kr s 24 -1.975672 1 Kr dxx 27 -1.975672 1 Kr dyy 29 -1.975672 1 Kr dzz 3 -0.946998 1 Kr s 4 -0.509014 1 Kr s 2 -0.160077 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.421056D+00 + MO Center= -1.3D-16, -2.1D-16, -1.4D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.008489 1 Kr pz 8 -0.416020 1 Kr pz + 10 -0.390911 1 Kr py 7 0.161258 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.421056D+00 + MO Center= -1.1D-16, -1.7D-16, 1.9D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.968616 1 Kr px 10 -0.498096 1 Kr py + 6 -0.399572 1 Kr px 7 0.205474 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.279215D+00 + MO Center= -1.5D-18, 3.9D-17, 1.4D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.937472 1 Kr dzz 18 -0.688466 1 Kr dxx + 21 -0.249006 1 Kr dyy 22 0.250146 1 Kr dyz + 19 0.225872 1 Kr dxy + + Vector 11 Occ=1.000000D+00 E=-3.279215D+00 + MO Center= -2.4D-17, 1.6D-17, -8.9D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.615434 1 Kr dyz 19 0.435329 1 Kr dxy + 18 0.229637 1 Kr dxx + + Vector 12 Occ=1.000000D+00 E=-3.279215D+00 + MO Center= 1.2D-16, 2.2D-17, 4.0D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.185586 1 Kr dxy 21 0.641326 1 Kr dyy + 20 -0.520579 1 Kr dxz 18 -0.378262 1 Kr dxx + 23 -0.263064 1 Kr dzz 22 -0.198881 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.279215D+00 + MO Center= 3.0D-17, 8.2D-18, 9.2D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.628344 1 Kr dxz 19 0.497366 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.279215D+00 + MO Center= 1.0D-16, 3.8D-17, -1.3D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.034322 1 Kr dxy 21 -0.699336 1 Kr dyy + 18 0.549062 1 Kr dxx 22 -0.501470 1 Kr dyz + 23 0.150274 1 Kr dzz + + Vector 15 Occ=1.000000D+00 E=-9.152118D-01 + MO Center= -1.1D-15, -2.6D-16, -2.3D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.672787 1 Kr s 3 0.481493 1 Kr s + 5 -0.446929 1 Kr s 2 0.172865 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-4.077719D-01 + MO Center= 1.3D-17, -1.8D-16, -3.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.627716 1 Kr pz 12 -0.566414 1 Kr px + 11 0.292258 1 Kr pz 13 0.265739 1 Kr py + 9 -0.263716 1 Kr px 17 0.187901 1 Kr pz + 15 -0.169551 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-4.077719D-01 + MO Center= -4.1D-16, 4.3D-16, -2.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.840127 1 Kr py 10 0.391154 1 Kr py + 12 0.250882 1 Kr px 16 0.251485 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-4.077719D-01 + MO Center= -1.8D-16, -6.9D-17, 3.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.633800 1 Kr px 14 0.612151 1 Kr pz + 9 0.295090 1 Kr px 11 0.285011 1 Kr pz + 15 0.189722 1 Kr px 17 0.183242 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 2.777420D-01 + MO Center= -9.3D-13, 2.6D-13, -8.3D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.524902 1 Kr s 4 1.905051 1 Kr s + 24 -0.697359 1 Kr dxx 27 -0.697359 1 Kr dyy + 29 -0.697359 1 Kr dzz 3 -0.306771 1 Kr s + 2 0.193739 1 Kr s + + Vector 20 Occ=0.000000D+00 E= 2.787000D-01 + MO Center= -1.2D-14, -2.5D-14, 7.4D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.094749 1 Kr py 13 -0.949259 1 Kr py + 15 0.557907 1 Kr px 12 -0.483762 1 Kr px + 17 -0.330557 1 Kr pz 10 -0.311736 1 Kr py + 14 0.286626 1 Kr pz 9 -0.158867 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.787000D-01 + MO Center= 1.0D-12, -4.1D-13, 3.9D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.116035 1 Kr px 12 -0.967716 1 Kr px + 16 -0.441013 1 Kr py 17 0.423058 1 Kr pz + 13 0.382403 1 Kr py 14 -0.366835 1 Kr pz + 9 -0.317797 1 Kr px + + Vector 22 Occ=0.000000D+00 E= 2.787000D-01 + MO Center= -9.3D-14, 1.8D-13, 4.3D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.153585 1 Kr pz 14 -1.000275 1 Kr pz + 16 0.475432 1 Kr py 13 -0.412248 1 Kr py + 11 -0.328490 1 Kr pz 15 -0.249420 1 Kr px + 12 0.216273 1 Kr px + + Vector 23 Occ=0.000000D+00 E= 4.783385D-01 + MO Center= 5.1D-16, 5.6D-17, 1.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.014995 1 Kr dxx 27 -0.579468 1 Kr dyy + 29 -0.435527 1 Kr dzz 18 -0.226486 1 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.783385D-01 + MO Center= 1.3D-17, -2.0D-16, -1.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.916456 1 Kr dzz 27 0.834280 1 Kr dyy + 23 0.204499 1 Kr dzz 21 -0.186162 1 Kr dyy + 28 0.160684 1 Kr dyz + + Vector 25 Occ=0.000000D+00 E= 4.783385D-01 + MO Center= 1.7D-18, -5.7D-17, -2.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.752795 1 Kr dyz 22 -0.391120 1 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.783385D-01 + MO Center= 3.0D-16, -3.3D-16, 2.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.554118 1 Kr dxy 26 -0.826573 1 Kr dxz + 19 -0.346787 1 Kr dxy 20 0.184442 1 Kr dxz + + Vector 27 Occ=0.000000D+00 E= 4.783385D-01 + MO Center= 4.5D-16, 1.6D-16, 2.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.558075 1 Kr dxz 25 0.824720 1 Kr dxy + 20 -0.347670 1 Kr dxz 19 -0.184028 1 Kr dxy + + Vector 28 Occ=0.000000D+00 E= 1.773111D+00 + MO Center= -1.9D-17, -1.3D-16, 2.6D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.050107 1 Kr s 24 -1.975672 1 Kr dxx + 27 -1.975672 1 Kr dyy 29 -1.975672 1 Kr dzz + 3 -0.946998 1 Kr s 4 -0.509014 1 Kr s + 2 -0.160077 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.4s wall: 5.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 8 7 14 + overlap 1.000 1.000 0.758 0.796 0.653 1.000 0.979 0.933 0.950 0.639 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 13 11 15 18 16 17 19 21 + overlap 0.877 0.617 0.826 0.903 1.000 0.877 0.874 0.929 1.000 0.903 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 20 23 25 24 27 26 28 29 + overlap 0.945 0.952 0.990 0.834 0.983 0.866 0.928 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.41E-4 2.43E-4 2.45E-4 4.90E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.27E-2 6.30E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.40 0.40 0.40 0.41 0.41 0.41 8.11E-2 0.0 0.0 0.0 +dft:xcrho 35 50 70 7.60E-2 7.87E-2 8.10E-2 7.71E-2 8.00E-2 8.39E-2 1.20E-3 0.0 0.0 0.0 +dft:tabcd 35 50 70 0.11 0.11 0.12 0.11 0.11 0.11 1.63E-3 0.0 0.0 0.0 +dft:ebf 35 50 70 3.10E-2 3.47E-2 4.00E-2 3.44E-2 3.55E-2 3.63E-2 5.18E-4 0.0 0.0 0.0 +dft:excf 35 50 70 2.80E-2 2.85E-2 2.90E-2 2.58E-2 2.69E-2 2.81E-2 4.01E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 7.49E-4 1.00E-3 1.50E-3 1.51E-3 1.51E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.91E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 1.21E-3 1.21E-3 1.22E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.50E-3 3.00E-3 4.02E-3 4.02E-3 4.02E-3 8.04E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.40 0.40 0.41 0.41 0.41 0.41 8.13E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.50E-3 3.00E-3 3.05E-3 3.13E-3 3.16E-3 4.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.25E-3 8.00E-3 7.76E-3 7.78E-3 7.78E-3 7.78E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.48 0.48 0.49 0.49 0.49 0.49 0.49 0.0 0.0 0.0 +dft:total 1 1 1 0.49 0.49 0.50 0.50 0.50 0.50 0.50 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.30D-04s + + + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 0.810000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F T 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -22540,12 +36251,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1991 Correlation Functional 0.810 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -22557,7 +36272,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -22572,7 +36287,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -22581,18 +36296,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3PW91 (unpublished analog of B3LYP) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -22601,211 +36310,517 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 34.0 + Time prior to 1st pass: 34.0 - Time after variat. SCF: 349.8 - Time prior to 1st pass: 349.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.2569686400 -2.75D+03 7.31D-03 5.25D-01 350.8 - d= 0,ls=0.0,diis 2 -2753.2606070026 -3.64D-03 1.97D-03 5.74D-04 351.8 - d= 0,ls=0.0,diis 3 -2753.2606787693 -7.18D-05 6.88D-04 2.05D-04 352.8 - d= 0,ls=0.0,diis 4 -2753.2607085029 -2.97D-05 2.53D-05 9.20D-07 353.8 - d= 0,ls=0.0,diis 5 -2753.2607085539 -5.10D-08 1.20D-06 9.25D-10 354.8 + d= 0,ls=0.0,diis 1 -2753.2569658944 -2.75D+03 3.66D-03 1.31D-01 34.1 + 3.66D-03 1.31D-01 + d= 0,ls=0.0,diis 2 -2753.2606043714 -3.64D-03 9.86D-04 1.44D-04 34.2 + 9.86D-04 1.44D-04 + d= 0,ls=0.0,diis 3 -2753.2606787936 -7.44D-05 3.44D-04 5.12D-05 34.3 + 3.44D-04 5.12D-05 + d= 0,ls=0.0,diis 4 -2753.2607084953 -2.97D-05 1.27D-05 2.30D-07 34.4 + 1.27D-05 2.30D-07 + d= 0,ls=0.0,diis 5 -2753.2607085466 -5.14D-08 6.06D-07 2.36D-10 34.5 + 6.06D-07 2.36D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.260708553906 - One electron energy = -3827.913015394034 - Coulomb energy = 1170.057363980887 - Exchange-Corr. energy = -95.405057140758 + Total DFT energy = -2753.260708546634 + One electron energy = -3827.913014066825 + Coulomb energy = 1170.057362592912 + Exchange-Corr. energy = -95.405057072721 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987514 - Total iterative time = 5.0s + Total iterative time = 0.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.399359D+00 - MO Center= 7.0D-18, -3.1D-16, 1.1D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.399359D+00 + MO Center= -3.2D-17, -6.1D-17, 4.4D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.803440 1 Kr px 11 -0.627268 1 Kr pz - 10 -0.388304 1 Kr py 6 -0.331421 1 Kr px - 8 0.258750 1 Kr pz 7 0.160176 1 Kr py - - Vector 9 Occ=2.000000D+00 E=-7.399359D+00 - MO Center= -1.6D-16, -4.8D-16, -1.3D-17, r^2= 9.7D-02 + 10 0.912484 1 Kr py 11 -0.589360 1 Kr pz + 7 -0.376402 1 Kr py 8 0.243113 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.399359D+00 + MO Center= 7.2D-17, 2.6D-16, -1.9D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.946863 1 Kr py 9 0.532847 1 Kr px - 7 -0.390584 1 Kr py 6 -0.219801 1 Kr px - - Vector 10 Occ=2.000000D+00 E=-3.257406D+00 - MO Center= 4.3D-17, -5.6D-18, -1.2D-16, r^2= 1.1D-01 + 11 0.734618 1 Kr pz 9 0.599238 1 Kr px + 10 0.539454 1 Kr py 8 -0.303032 1 Kr pz + 6 -0.247188 1 Kr px 7 -0.222526 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.257406D+00 + MO Center= 3.3D-17, -1.5D-16, 1.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.713281 1 Kr dxz - - Vector 11 Occ=2.000000D+00 E=-3.257406D+00 - MO Center= -3.8D-18, 7.3D-17, 5.1D-17, r^2= 1.1D-01 + 21 0.937629 1 Kr dyy 18 -0.742301 1 Kr dxx + 23 -0.195328 1 Kr dzz + + Vector 11 Occ=1.000000D+00 E=-3.257406D+00 + MO Center= -2.5D-17, -1.2D-17, -8.5D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.717657 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.257406D+00 - MO Center= 1.8D-17, 1.1D-16, -8.2D-18, r^2= 1.1D-01 + 22 1.622892 1 Kr dyz 19 0.560142 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.257406D+00 + MO Center= -1.7D-16, -4.1D-17, 1.5D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.716785 1 Kr dxy - - Vector 13 Occ=2.000000D+00 E=-3.257406D+00 - MO Center= 6.5D-18, 2.4D-16, -8.0D-17, r^2= 1.1D-01 + 20 0.859247 1 Kr dxz 23 -0.823205 1 Kr dzz + 18 0.556395 1 Kr dxx 19 0.307551 1 Kr dxy + 21 0.266809 1 Kr dyy + + Vector 13 Occ=1.000000D+00 E=-3.257406D+00 + MO Center= 2.3D-17, 1.5D-18, 3.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.930351 1 Kr dyy 23 -0.767578 1 Kr dzz - 18 -0.162774 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.257406D+00 - MO Center= 9.1D-17, -2.6D-17, 4.8D-17, r^2= 1.1D-01 + 20 1.306991 1 Kr dxz 19 0.578386 1 Kr dxy + 23 0.518591 1 Kr dzz 18 -0.351229 1 Kr dxx + 22 -0.282893 1 Kr dyz 21 -0.167363 1 Kr dyy + + Vector 14 Occ=1.000000D+00 E=-3.257406D+00 + MO Center= 9.1D-17, 3.2D-17, -1.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.980203 1 Kr dxx 23 -0.631366 1 Kr dzz - 21 -0.348837 1 Kr dyy - - Vector 15 Occ=2.000000D+00 E=-8.938215D-01 - MO Center= -5.8D-16, -1.2D-15, -3.6D-16, r^2= 8.3D-01 + 19 1.482803 1 Kr dxy 20 -0.712764 1 Kr dxz + 22 -0.483312 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-8.938214D-01 + MO Center= -9.0D-17, 1.1D-15, 4.7D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.671743 1 Kr s 3 0.480458 1 Kr s 5 -0.444321 1 Kr s 2 0.172691 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.869787D-01 - MO Center= -1.1D-15, 9.4D-16, -1.9D-15, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.869787D-01 + MO Center= 1.0D-15, 2.3D-16, 3.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.856554 1 Kr px 9 0.398730 1 Kr px - 15 0.256294 1 Kr px 13 -0.226193 1 Kr py - - Vector 17 Occ=2.000000D+00 E=-3.869787D-01 - MO Center= -1.1D-16, 7.9D-16, -3.4D-16, r^2= 1.2D+00 + 14 0.764558 1 Kr pz 13 -0.415673 1 Kr py + 11 0.355905 1 Kr pz 17 0.228768 1 Kr pz + 10 -0.193498 1 Kr py 12 0.168145 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.869787D-01 + MO Center= 3.3D-16, 3.4D-16, 5.9D-18, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.856416 1 Kr py 10 0.398665 1 Kr py - 16 0.256253 1 Kr py 12 0.224877 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-3.869787D-01 - MO Center= -7.0D-17, 1.9D-15, 4.1D-17, r^2= 1.2D+00 + 13 0.718838 1 Kr py 14 0.448173 1 Kr pz + 10 0.334622 1 Kr py 12 -0.260804 1 Kr px + 16 0.215087 1 Kr py 11 0.208627 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.869787D-01 + MO Center= 6.8D-16, 2.0D-17, 2.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.885020 1 Kr pz 11 0.411981 1 Kr pz - 17 0.264812 1 Kr pz - + 12 0.830249 1 Kr px 9 0.386485 1 Kr px + 13 0.309990 1 Kr py 15 0.248423 1 Kr px + Vector 19 Occ=0.000000D+00 E= 3.000430D-01 - MO Center= 2.1D-13, -1.9D-15, -1.3D-15, r^2= 3.6D+00 + MO Center= -2.7D-14, 1.3D-12, 8.3D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.272317 1 Kr px 12 -1.103151 1 Kr px - 9 -0.362213 1 Kr px - + 16 1.269363 1 Kr py 13 -1.100590 1 Kr py + 10 -0.361372 1 Kr py + Vector 20 Occ=0.000000D+00 E= 3.000430D-01 - MO Center= -1.0D-15, -3.0D-13, 2.3D-13, r^2= 3.6D+00 + MO Center= 6.2D-14, 3.7D-14, -5.4D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.013362 1 Kr py 13 -0.878626 1 Kr py - 17 -0.769485 1 Kr pz 14 0.667175 1 Kr pz - 10 -0.288492 1 Kr py 11 0.219063 1 Kr pz - + 17 1.260914 1 Kr pz 14 -1.093263 1 Kr pz + 11 -0.358967 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 3.000430D-01 - MO Center= -5.0D-15, -2.6D-13, -3.4D-13, r^2= 3.6D+00 + MO Center= 4.6D-14, 4.0D-16, 5.2D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.013351 1 Kr pz 14 -0.878616 1 Kr pz - 16 0.769384 1 Kr py 13 -0.667087 1 Kr py - 11 -0.288489 1 Kr pz 10 -0.219034 1 Kr py - + 15 1.263575 1 Kr px 12 -1.095571 1 Kr px + 9 -0.359724 1 Kr px + Vector 22 Occ=0.000000D+00 E= 3.011276D-01 - MO Center= -2.0D-13, 5.6D-13, 1.2D-13, r^2= 2.7D+00 + MO Center= -8.1D-14, -1.3D-12, 4.5D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.522941 1 Kr s 4 1.905566 1 Kr s 24 -0.696465 1 Kr dxx 27 -0.696465 1 Kr dyy 29 -0.696465 1 Kr dzz 3 -0.306498 1 Kr s 2 0.193906 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.980655D-01 - MO Center= -6.4D-16, 5.1D-16, 2.6D-16, r^2= 1.2D+00 + MO Center= -1.0D-15, -7.6D-16, -2.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.636573 1 Kr dxy 28 -0.659583 1 Kr dyz - 19 -0.365108 1 Kr dxy - + 27 0.963471 1 Kr dyy 24 -0.764306 1 Kr dxx + 21 -0.214944 1 Kr dyy 29 -0.199165 1 Kr dzz + 18 0.170512 1 Kr dxx + Vector 24 Occ=0.000000D+00 E= 4.980655D-01 - MO Center= -9.9D-17, -5.5D-15, 7.3D-16, r^2= 1.2D+00 + MO Center= -1.1D-16, -2.0D-16, -4.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.634023 1 Kr dyz 25 0.656744 1 Kr dxy - 22 -0.364540 1 Kr dyz - + 28 1.738990 1 Kr dyz 22 -0.387957 1 Kr dyz + 29 0.154205 1 Kr dzz + Vector 25 Occ=0.000000D+00 E= 4.980655D-01 - MO Center= 4.0D-16, -2.0D-19, 9.2D-17, r^2= 1.2D+00 + MO Center= -1.0D-15, 1.3D-16, 5.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.447246 1 Kr dxz 24 -0.575638 1 Kr dxx - 29 0.367328 1 Kr dzz 20 -0.322871 1 Kr dxz - 27 0.208310 1 Kr dyy - + 29 0.987500 1 Kr dzz 24 -0.661224 1 Kr dxx + 27 -0.326276 1 Kr dyy 28 -0.277730 1 Kr dyz + 23 -0.220305 1 Kr dzz + Vector 26 Occ=0.000000D+00 E= 4.980655D-01 - MO Center= 7.1D-16, 3.3D-17, 5.5D-16, r^2= 1.2D+00 + MO Center= -3.7D-16, 2.6D-17, -2.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.005100 1 Kr dxz 24 0.829304 1 Kr dxx - 29 -0.499499 1 Kr dzz 27 -0.329805 1 Kr dyy - 20 -0.224231 1 Kr dxz 18 -0.185012 1 Kr dxx - + 26 1.760556 1 Kr dxz 20 -0.392768 1 Kr dxz + Vector 27 Occ=0.000000D+00 E= 4.980655D-01 - MO Center= 1.4D-16, 2.1D-16, 5.5D-16, r^2= 1.2D+00 + MO Center= -1.5D-16, -3.4D-16, -1.2D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.941152 1 Kr dyy 29 -0.808272 1 Kr dzz - 21 -0.209965 1 Kr dyy 23 0.180320 1 Kr dzz - + 25 1.754732 1 Kr dxy 19 -0.391469 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 1.794720D+00 - MO Center= -2.3D-17, 2.3D-16, -2.1D-18, r^2= 1.7D+00 + MO Center= -3.3D-17, -2.0D-16, 2.5D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.052052 1 Kr s 24 -1.975966 1 Kr dxx 27 -1.975966 1 Kr dyy 29 -1.975966 1 Kr dzz 3 -0.947636 1 Kr s 4 -0.508801 1 Kr s 2 -0.160161 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.399359D+00 + MO Center= -7.9D-17, -1.6D-17, 1.2D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.710028 1 Kr py 9 -0.594179 1 Kr px + 11 0.576690 1 Kr pz 7 -0.292889 1 Kr py + 6 0.245101 1 Kr px 8 -0.237886 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.399359D+00 + MO Center= -4.4D-16, 3.7D-17, -8.3D-18, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.796873 1 Kr px 11 0.742050 1 Kr pz + 6 -0.328713 1 Kr px 8 -0.306098 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.257406D+00 + MO Center= 1.3D-16, -1.5D-18, 6.4D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.868814 1 Kr dyz 18 0.763672 1 Kr dxx + 23 -0.578638 1 Kr dzz 20 0.546715 1 Kr dxz + 21 -0.185034 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.257406D+00 + MO Center= -1.3D-16, -3.0D-17, -6.4D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.139822 1 Kr dxy 20 -1.114829 1 Kr dxz + 23 -0.344465 1 Kr dzz 18 0.236428 1 Kr dxx + 22 -0.221164 1 Kr dyz + + Vector 12 Occ=1.000000D+00 E=-3.257406D+00 + MO Center= 9.6D-17, -2.9D-17, -1.7D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.338472 1 Kr dyz 18 -0.551326 1 Kr dxx + 21 0.453057 1 Kr dyy 19 0.346822 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.257406D+00 + MO Center= -1.2D-17, 5.6D-17, 4.5D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.857129 1 Kr dyy 23 -0.715496 1 Kr dzz + 22 -0.472377 1 Kr dyz 19 -0.372615 1 Kr dxy + 20 0.260951 1 Kr dxz + + Vector 14 Occ=1.000000D+00 E=-3.257406D+00 + MO Center= -5.1D-17, 3.4D-17, -4.5D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.183183 1 Kr dxy 20 1.157460 1 Kr dxz + 22 -0.380794 1 Kr dyz 18 -0.157123 1 Kr dxx + + Vector 15 Occ=1.000000D+00 E=-8.938214D-01 + MO Center= -6.7D-16, 5.8D-16, 1.0D-15, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.671743 1 Kr s 3 0.480458 1 Kr s + 5 -0.444321 1 Kr s 2 0.172691 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.869787D-01 + MO Center= -6.3D-16, -4.3D-16, -1.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.797373 1 Kr pz 12 0.386789 1 Kr px + 11 0.371181 1 Kr pz 17 0.238586 1 Kr pz + 9 0.180052 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.869787D-01 + MO Center= -6.2D-18, -4.5D-17, 9.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.871139 1 Kr py 10 0.405519 1 Kr py + 16 0.260658 1 Kr py 12 0.152556 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-3.869787D-01 + MO Center= 1.5D-15, 2.9D-16, 2.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.782768 1 Kr px 14 -0.382561 1 Kr pz + 9 0.364382 1 Kr px 15 0.234216 1 Kr px + 11 -0.178084 1 Kr pz 13 -0.162869 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.000430D-01 + MO Center= 1.9D-13, 6.6D-13, 2.1D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.169017 1 Kr py 13 -1.013585 1 Kr py + 17 0.377443 1 Kr pz 10 -0.332805 1 Kr py + 15 0.331643 1 Kr px 14 -0.327258 1 Kr pz + 12 -0.287548 1 Kr px + + Vector 20 Occ=0.000000D+00 E= 3.000430D-01 + MO Center= -1.5D-13, 2.3D-13, -5.7D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.145932 1 Kr pz 14 -0.993570 1 Kr pz + 16 -0.457962 1 Kr py 13 0.397072 1 Kr py + 11 -0.326233 1 Kr pz 15 0.310098 1 Kr px + 12 -0.268868 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.000430D-01 + MO Center= -8.8D-14, 1.5D-14, 3.0D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.188656 1 Kr px 12 -1.030613 1 Kr px + 17 -0.404261 1 Kr pz 14 0.350511 1 Kr pz + 9 -0.338396 1 Kr px 16 -0.206690 1 Kr py + 13 0.179208 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.011276D-01 + MO Center= 5.5D-14, -9.0D-13, 3.3D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.522941 1 Kr s 4 1.905566 1 Kr s + 24 -0.696465 1 Kr dxx 27 -0.696465 1 Kr dyy + 29 -0.696465 1 Kr dzz 3 -0.306498 1 Kr s + 2 0.193906 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.980655D-01 + MO Center= -1.6D-15, -5.5D-16, -1.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.959695 1 Kr dxx 27 -0.770971 1 Kr dyy + 18 -0.214102 1 Kr dxx 29 -0.188725 1 Kr dzz + 21 0.171998 1 Kr dyy + + Vector 24 Occ=0.000000D+00 E= 4.980655D-01 + MO Center= 7.8D-17, -3.2D-16, -4.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.000880 1 Kr dzz 27 -0.663975 1 Kr dyy + 24 -0.336905 1 Kr dxx 23 -0.223290 1 Kr dzz + + Vector 25 Occ=0.000000D+00 E= 4.980655D-01 + MO Center= -4.9D-16, 4.8D-17, -1.4D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.725787 1 Kr dxy 19 -0.385012 1 Kr dxy + 26 -0.362360 1 Kr dxz + + Vector 26 Occ=0.000000D+00 E= 4.980655D-01 + MO Center= 3.5D-18, -6.3D-17, -7.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.732480 1 Kr dyz 22 -0.386505 1 Kr dyz + 26 -0.320262 1 Kr dxz + + Vector 27 Occ=0.000000D+00 E= 4.980655D-01 + MO Center= 6.4D-16, 1.4D-16, -1.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.696583 1 Kr dxz 20 -0.378496 1 Kr dxz + 25 0.356581 1 Kr dxy 28 0.326840 1 Kr dyz + + Vector 28 Occ=0.000000D+00 E= 1.794720D+00 + MO Center= -1.0D-16, -2.8D-17, 1.7D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.052052 1 Kr s 24 -1.975966 1 Kr dxx + 27 -1.975966 1 Kr dyy 29 -1.975966 1 Kr dzz + 3 -0.947636 1 Kr s 4 -0.508801 1 Kr s + 2 -0.160161 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.6s wall: 5.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 8 7 9 13 + overlap 1.000 1.000 0.818 0.907 0.878 1.000 0.873 0.870 0.889 0.738 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 10 14 11 15 16 17 18 19 20 + overlap 0.829 0.707 0.850 0.888 1.000 0.866 0.713 0.770 0.930 0.889 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 26 24 27 25 28 29 + overlap 0.888 1.000 0.922 0.964 0.916 0.942 0.956 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.41E-4 2.43E-4 2.44E-4 4.87E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.22E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.41 0.42 0.42 0.42 0.42 0.42 8.39E-2 0.0 0.0 0.0 +dft:xcrho 40 50 65 7.70E-2 7.85E-2 8.00E-2 7.62E-2 7.99E-2 8.19E-2 1.26E-3 0.0 0.0 0.0 +dft:tabcd 40 50 65 0.10 0.11 0.11 0.11 0.11 0.11 1.76E-3 0.0 0.0 0.0 +dft:ebf 40 50 65 3.80E-2 3.82E-2 3.90E-2 3.37E-2 3.53E-2 3.72E-2 5.72E-4 0.0 0.0 0.0 +dft:excf 40 50 65 3.90E-2 4.20E-2 4.60E-2 3.89E-2 4.05E-2 4.34E-2 6.68E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 1.48E-3 1.49E-3 1.49E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.96E-5 4.10E-5 4.34E-5 8.68E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.20E-3 1.20E-3 1.20E-3 1.20E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 4.02E-3 4.03E-3 4.03E-3 8.05E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.41 0.42 0.42 0.42 0.42 0.42 8.41E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 3.06E-3 3.14E-3 3.17E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 5.00E-3 7.00E-3 7.62E-3 7.63E-3 7.64E-3 7.64E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.49 0.49 0.50 0.50 0.50 0.50 0.50 0.0 0.0 0.0 +dft:total 1 1 1 0.50 0.51 0.51 0.52 0.52 0.52 0.52 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.63D-04s + + + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.194300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F T 0.000000 0.000000 + 5 F F T T F 0.000000 1.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 T T F F F 1.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -22823,12 +36838,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Becke 1997 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -22840,7 +36857,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -22855,7 +36872,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -22864,18 +36881,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.19430000 Hartree-Fock Exchange - 1.00000000 B97 (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -22884,210 +36895,523 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 34.6 + Time prior to 1st pass: 34.6 - Time after variat. SCF: 355.4 - Time prior to 1st pass: 355.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.1149930316 -2.75D+03 7.56D-03 5.64D-01 356.5 - d= 0,ls=0.0,diis 2 -2753.1184223708 -3.43D-03 1.78D-03 4.80D-04 357.6 - d= 0,ls=0.0,diis 3 -2753.1184797509 -5.74D-05 6.42D-04 1.64D-04 358.6 - d= 0,ls=0.0,diis 4 -2753.1185042034 -2.45D-05 3.64D-05 1.39D-06 359.7 - d= 0,ls=0.0,diis 5 -2753.1185043027 -9.93D-08 1.10D-06 7.58D-10 360.8 + d= 0,ls=0.0,diis 1 -2753.1149928753 -2.75D+03 3.78D-03 1.41D-01 34.7 + 3.78D-03 1.41D-01 + d= 0,ls=0.0,diis 2 -2753.1184222207 -3.43D-03 8.91D-04 1.20D-04 34.8 + 8.91D-04 1.20D-04 + d= 0,ls=0.0,diis 3 -2753.1184797519 -5.75D-05 3.21D-04 4.10D-05 34.8 + 3.21D-04 4.10D-05 + d= 0,ls=0.0,diis 4 -2753.1185042026 -2.45D-05 1.82D-05 3.48D-07 34.9 + 1.82D-05 3.48D-07 + d= 0,ls=0.0,diis 5 -2753.1185043020 -9.94D-08 5.52D-07 1.90D-10 35.0 + 5.52D-07 1.90D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.118504302734 - One electron energy = -3827.863324819984 - Coulomb energy = 1170.006108532188 - Exchange-Corr. energy = -95.261288014939 + Total DFT energy = -2753.118504301979 + One electron energy = -3827.863324732049 + Coulomb energy = 1170.006108440952 + Exchange-Corr. energy = -95.261288010881 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 35.999999987393 + Numeric. integr. density = 35.999999987392 - Total iterative time = 5.3s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.388442D+00 - MO Center= 6.2D-17, 1.7D-16, -7.4D-17, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.388442D+00 + MO Center= 4.3D-16, 1.9D-16, -3.9D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.918771 1 Kr py 11 -0.541301 1 Kr pz - 7 -0.379070 1 Kr py 9 -0.229597 1 Kr px - 8 0.223332 1 Kr pz - - Vector 9 Occ=2.000000D+00 E=-7.388442D+00 - MO Center= -1.1D-16, -7.4D-17, 1.3D-16, r^2= 9.7D-02 + 9 0.821613 1 Kr px 11 -0.717471 1 Kr pz + 6 -0.338984 1 Kr px 8 0.296016 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.388442D+00 + MO Center= 8.7D-17, -1.3D-16, -1.0D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.942389 1 Kr pz 10 0.548714 1 Kr py - 8 -0.388814 1 Kr pz 7 -0.226390 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.254401D+00 - MO Center= -1.7D-16, -1.7D-16, 3.1D-17, r^2= 1.1D-01 + 10 1.058444 1 Kr py 7 -0.436696 1 Kr py + 11 -0.194084 1 Kr pz 9 -0.178579 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.254401D+00 + MO Center= -7.9D-17, 7.4D-17, -1.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.636737 1 Kr dxy 20 -0.496273 1 Kr dxz - 22 0.196626 1 Kr dyz - - Vector 11 Occ=2.000000D+00 E=-3.254401D+00 - MO Center= 1.0D-17, 1.6D-17, 2.7D-17, r^2= 1.1D-01 + 21 0.857531 1 Kr dyy 18 -0.768395 1 Kr dxx + 19 0.443484 1 Kr dxy 20 -0.276718 1 Kr dxz + 22 -0.152350 1 Kr dyz + + Vector 11 Occ=1.000000D+00 E=-3.254401D+00 + MO Center= -4.6D-17, -7.4D-17, 2.0D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.524273 1 Kr dyz 20 0.797750 1 Kr dxz - - Vector 12 Occ=2.000000D+00 E=-3.254401D+00 - MO Center= 2.2D-17, 4.3D-18, -1.2D-16, r^2= 1.1D-01 + 23 0.859688 1 Kr dzz 22 -0.700579 1 Kr dyz + 21 -0.472123 1 Kr dyy 19 0.430038 1 Kr dxy + 18 -0.387566 1 Kr dxx 20 -0.252680 1 Kr dxz + + Vector 12 Occ=1.000000D+00 E=-3.254401D+00 + MO Center= -5.9D-17, -1.6D-17, 8.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.442611 1 Kr dxz 22 -0.775429 1 Kr dyz - 19 0.530529 1 Kr dxy - - Vector 13 Occ=2.000000D+00 E=-3.254401D+00 - MO Center= -8.3D-17, 1.4D-17, 7.2D-17, r^2= 1.1D-01 + 22 1.026016 1 Kr dyz 20 0.812665 1 Kr dxz + 19 -0.595061 1 Kr dxy 18 -0.473835 1 Kr dxx + 23 0.473108 1 Kr dzz + + Vector 13 Occ=1.000000D+00 E=-3.254401D+00 + MO Center= 3.8D-18, -3.0D-17, 6.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.908001 1 Kr dzz 18 -0.804032 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.254401D+00 - MO Center= 3.3D-17, 6.3D-17, -5.4D-17, r^2= 1.1D-01 + 20 1.168596 1 Kr dxz 22 -1.139950 1 Kr dyz + 19 -0.470694 1 Kr dxy 21 0.156202 1 Kr dyy + + Vector 14 Occ=1.000000D+00 E=-3.254401D+00 + MO Center= -1.2D-17, -6.8D-17, -5.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.988449 1 Kr dyy 18 -0.584365 1 Kr dxx - 23 -0.404084 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-8.875890D-01 - MO Center= 4.5D-17, -9.2D-16, 3.6D-17, r^2= 8.3D-01 + 19 1.416571 1 Kr dxy 20 0.893014 1 Kr dxz + 22 0.312596 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-8.875890D-01 + MO Center= -1.4D-15, -6.8D-16, 7.5D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.672663 1 Kr s 3 0.476422 1 Kr s 5 -0.439627 1 Kr s 2 0.172997 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.822167D-01 - MO Center= 6.3D-16, -1.3D-15, 7.4D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.822167D-01 + MO Center= 7.4D-16, -2.3D-16, -5.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.818064 1 Kr px 9 0.380885 1 Kr px - 14 0.278636 1 Kr pz 15 0.246280 1 Kr px - 13 -0.191716 1 Kr py - - Vector 17 Occ=2.000000D+00 E=-3.822167D-01 - MO Center= -6.6D-16, 2.3D-16, -2.4D-15, r^2= 1.2D+00 + 12 0.682562 1 Kr px 14 -0.494504 1 Kr pz + 9 0.317797 1 Kr px 13 -0.270547 1 Kr py + 11 -0.230238 1 Kr pz 15 0.205487 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.822167D-01 + MO Center= 1.0D-16, 3.4D-16, 1.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.864100 1 Kr py 10 0.402319 1 Kr py - 16 0.260139 1 Kr py 12 0.176817 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-3.822167D-01 - MO Center= 3.4D-17, -1.0D-15, -1.3D-16, r^2= 1.2D+00 + 12 0.556377 1 Kr px 14 0.522900 1 Kr pz + 13 0.447930 1 Kr py 9 0.259046 1 Kr px + 11 0.243459 1 Kr pz 10 0.208553 1 Kr py + 15 0.167499 1 Kr px 17 0.157420 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.822167D-01 + MO Center= -2.1D-16, -2.5D-19, -5.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.836836 1 Kr pz 11 0.389626 1 Kr pz - 12 -0.288321 1 Kr px 17 0.251932 1 Kr pz - + 13 0.713992 1 Kr py 14 -0.515425 1 Kr pz + 10 0.332430 1 Kr py 11 -0.239978 1 Kr pz + 16 0.214949 1 Kr py 17 -0.155170 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 2.978832D-01 - MO Center= -1.1D-15, -1.1D-13, -1.7D-15, r^2= 3.6D+00 + MO Center= -2.8D-13, 3.2D-15, -4.8D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.271581 1 Kr py 13 -1.103644 1 Kr py - 10 -0.362437 1 Kr py - + 15 1.253484 1 Kr px 12 -1.087937 1 Kr px + 9 -0.357279 1 Kr px 17 0.216603 1 Kr pz + 14 -0.187997 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 2.978832D-01 - MO Center= -3.3D-15, 6.8D-16, -7.0D-14, r^2= 3.6D+00 + MO Center= 1.1D-15, 3.4D-14, -5.7D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.270335 1 Kr pz 14 -1.102563 1 Kr pz - 11 -0.362082 1 Kr pz - + 16 1.253535 1 Kr py 13 -1.087982 1 Kr py + 10 -0.357294 1 Kr py 17 -0.210646 1 Kr pz + 14 0.182826 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 2.978832D-01 - MO Center= -2.0D-13, 2.3D-15, 9.5D-15, r^2= 3.6D+00 + MO Center= 5.8D-15, -5.9D-15, -3.2D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.270648 1 Kr px 12 -1.102835 1 Kr px - 9 -0.362172 1 Kr px - + 17 1.235749 1 Kr pz 14 -1.072545 1 Kr pz + 11 -0.352224 1 Kr pz 16 0.216307 1 Kr py + 15 -0.210950 1 Kr px 13 -0.187740 1 Kr py + 12 0.183090 1 Kr px + Vector 22 Occ=0.000000D+00 E= 3.038164D-01 - MO Center= 2.0D-13, 1.0D-13, 6.4D-14, r^2= 2.8D+00 + MO Center= 2.7D-13, -3.1D-14, 8.5D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.537914 1 Kr s 4 1.903376 1 Kr s 24 -0.703706 1 Kr dxx 27 -0.703706 1 Kr dyy 29 -0.703706 1 Kr dzz 3 -0.309840 1 Kr s 2 0.193202 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.000140D-01 - MO Center= -3.2D-16, 1.6D-16, 1.3D-16, r^2= 1.2D+00 + MO Center= 6.5D-16, -3.4D-17, -3.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.609129 1 Kr dxy 28 -0.720709 1 Kr dyz - 19 -0.358369 1 Kr dxy 22 0.160509 1 Kr dyz - + 26 1.487004 1 Kr dxz 24 0.477886 1 Kr dxx + 29 -0.459307 1 Kr dzz 20 -0.331170 1 Kr dxz + Vector 24 Occ=0.000000D+00 E= 5.000140D-01 - MO Center= -4.6D-16, 3.9D-15, 1.0D-15, r^2= 1.2D+00 + MO Center= 1.7D-16, 1.2D-16, -3.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.580784 1 Kr dyz 25 0.713497 1 Kr dxy - 22 -0.352056 1 Kr dyz 24 -0.186813 1 Kr dxx - 19 -0.158903 1 Kr dxy - + 29 0.908903 1 Kr dzz 26 0.758781 1 Kr dxz + 27 -0.577513 1 Kr dyy 24 -0.331390 1 Kr dxx + 23 -0.202422 1 Kr dzz 20 -0.168988 1 Kr dxz + Vector 25 Occ=0.000000D+00 E= 5.000140D-01 - MO Center= 9.8D-16, 1.2D-16, -4.2D-16, r^2= 1.2D+00 + MO Center= -4.8D-16, 1.0D-16, 1.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.991515 1 Kr dxx 27 -0.614211 1 Kr dyy - 29 -0.377303 1 Kr dzz 28 0.301369 1 Kr dyz - 18 -0.220820 1 Kr dxx - + 27 -0.837030 1 Kr dyy 24 0.832144 1 Kr dxx + 26 -0.563127 1 Kr dxz 21 0.186415 1 Kr dyy + 18 -0.185327 1 Kr dxx + Vector 26 Occ=0.000000D+00 E= 5.000140D-01 - MO Center= 3.4D-19, 1.2D-16, -9.9D-17, r^2= 1.2D+00 + MO Center= 6.3D-17, 3.1D-16, 2.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.938622 1 Kr dzz 27 -0.803928 1 Kr dyy - 23 -0.209040 1 Kr dzz 21 0.179043 1 Kr dyy - + 28 1.716237 1 Kr dyz 25 0.408476 1 Kr dxy + 22 -0.382223 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 5.000140D-01 - MO Center= 1.2D-16, 4.2D-17, -3.0D-16, r^2= 1.2D+00 + MO Center= 5.5D-16, 1.0D-16, -1.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.754678 1 Kr dxz 20 -0.390784 1 Kr dxz - + 25 1.707751 1 Kr dxy 28 -0.404709 1 Kr dyz + 19 -0.380333 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 1.797385D+00 - MO Center= 5.1D-16, 2.4D-16, 1.6D-16, r^2= 1.7D+00 + MO Center= 2.1D-16, -8.0D-17, 4.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.039932 1 Kr s 24 -1.973635 1 Kr dxx 27 -1.973635 1 Kr dyy 29 -1.973635 1 Kr dzz 3 -0.945038 1 Kr s 4 -0.516892 1 Kr s 2 -0.161317 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.388442D+00 + MO Center= 4.8D-18, 3.0D-16, -5.2D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.868447 1 Kr pz 10 -0.659992 1 Kr py + 8 -0.358307 1 Kr pz 7 0.272302 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.388442D+00 + MO Center= 6.0D-17, -1.9D-17, 1.8D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.991808 1 Kr px 6 -0.409203 1 Kr px + 10 -0.366139 1 Kr py 11 -0.268553 1 Kr pz + 7 0.151063 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.254401D+00 + MO Center= 4.9D-17, 1.1D-16, -1.7D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957046 1 Kr dyy 23 -0.697270 1 Kr dzz + 18 -0.259777 1 Kr dxx + + Vector 11 Occ=1.000000D+00 E=-3.254401D+00 + MO Center= -2.2D-16, 3.9D-17, 3.8D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.957961 1 Kr dxx 23 -0.701084 1 Kr dzz + 21 -0.256876 1 Kr dyy + + Vector 12 Occ=1.000000D+00 E=-3.254401D+00 + MO Center= -3.1D-17, 4.9D-18, -1.9D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.505257 1 Kr dxz 19 -0.672260 1 Kr dxy + 22 -0.464774 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.254401D+00 + MO Center= 1.4D-17, -9.4D-18, -2.6D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.601795 1 Kr dyz 19 -0.581924 1 Kr dxy + 20 0.239637 1 Kr dxz + + Vector 14 Occ=1.000000D+00 E=-3.254401D+00 + MO Center= 2.4D-17, -3.7D-17, -2.0D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.471843 1 Kr dxy 20 0.786461 1 Kr dxz + 22 0.416092 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-8.875890D-01 + MO Center= -1.9D-15, -6.9D-16, 8.1D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.672663 1 Kr s 3 0.476422 1 Kr s + 5 -0.439627 1 Kr s 2 0.172997 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.822167D-01 + MO Center= 1.0D-15, 3.5D-16, -7.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.771186 1 Kr px 14 -0.417740 1 Kr pz + 9 0.359059 1 Kr px 15 0.232167 1 Kr px + 11 -0.194497 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-3.822167D-01 + MO Center= -4.5D-16, -5.8D-16, 1.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.778109 1 Kr pz 12 0.422082 1 Kr px + 11 0.362282 1 Kr pz 17 0.234251 1 Kr pz + 9 0.196519 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-3.822167D-01 + MO Center= -5.3D-16, 2.9D-16, 2.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.877051 1 Kr py 10 0.408349 1 Kr py + 16 0.264038 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.978832D-01 + MO Center= -2.5D-13, 1.6D-14, 6.3D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.229800 1 Kr px 12 -1.067381 1 Kr px + 9 -0.350529 1 Kr px 17 -0.315451 1 Kr pz + 14 0.273789 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.978832D-01 + MO Center= -1.9D-15, -1.0D-13, 1.9D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.250683 1 Kr py 13 -1.085507 1 Kr py + 10 -0.356481 1 Kr py 17 -0.231648 1 Kr pz + 14 0.201054 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 2.978832D-01 + MO Center= -9.6D-15, -6.5D-15, -3.6D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.210452 1 Kr pz 14 -1.050589 1 Kr pz + 11 -0.345014 1 Kr pz 15 0.324749 1 Kr px + 12 -0.281860 1 Kr px 16 0.218421 1 Kr py + 13 -0.189575 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.038164D-01 + MO Center= 2.6D-13, 9.3D-14, -4.6D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.537914 1 Kr s 4 1.903376 1 Kr s + 24 -0.703706 1 Kr dxx 27 -0.703706 1 Kr dyy + 29 -0.703706 1 Kr dzz 3 -0.309840 1 Kr s + 2 0.193202 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.000140D-01 + MO Center= 2.9D-16, 2.6D-16, 2.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.117661 1 Kr dyz 25 1.063511 1 Kr dxy + 29 -0.486123 1 Kr dzz 27 0.309075 1 Kr dyy + 22 -0.248914 1 Kr dyz 19 -0.236854 1 Kr dxy + 24 0.177047 1 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 5.000140D-01 + MO Center= 1.1D-15, 1.1D-17, 2.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.002841 1 Kr dxx 27 -0.594514 1 Kr dyy + 29 -0.408327 1 Kr dzz 18 -0.223343 1 Kr dxx + 25 -0.181032 1 Kr dxy 28 -0.174581 1 Kr dyz + + Vector 25 Occ=0.000000D+00 E= 5.000140D-01 + MO Center= 3.8D-17, -9.4D-17, 3.9D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.795807 1 Kr dzz 27 0.767537 1 Kr dyy + 25 -0.604167 1 Kr dxy 28 -0.551737 1 Kr dyz + 23 0.177234 1 Kr dzz 21 -0.170938 1 Kr dyy + + Vector 26 Occ=0.000000D+00 E= 5.000140D-01 + MO Center= 1.1D-16, 2.3D-16, -1.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.259643 1 Kr dxy 28 -1.231268 1 Kr dyz + 19 -0.280535 1 Kr dxy 22 0.274215 1 Kr dyz + + Vector 27 Occ=0.000000D+00 E= 5.000140D-01 + MO Center= 1.8D-16, -2.1D-19, 2.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.759321 1 Kr dxz 20 -0.391818 1 Kr dxz + + Vector 28 Occ=0.000000D+00 E= 1.797385D+00 + MO Center= 2.9D-16, 6.3D-17, 1.2D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.039932 1 Kr s 24 -1.973635 1 Kr dxx + 27 -1.973635 1 Kr dyy 29 -1.973635 1 Kr dzz + 3 -0.945038 1 Kr s 4 -0.516892 1 Kr s + 2 -0.161317 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 6.0s wall: 6.0s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 9 8 10 + overlap 1.000 1.000 0.873 0.787 0.662 1.000 0.844 0.845 0.727 0.717 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 13 12 14 15 16 17 18 19 20 + overlap 0.643 0.724 0.865 0.991 1.000 0.894 0.817 0.771 0.911 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 27 25 24 23 26 28 29 + overlap 0.911 1.000 0.855 0.767 0.853 0.767 0.847 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.41E-4 2.41E-4 2.43E-4 4.85E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.25E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.46 0.46 0.46 0.47 0.47 0.47 9.31E-2 0.0 0.0 0.0 +dft:xcrho 45 50 60 7.50E-2 7.85E-2 8.10E-2 7.83E-2 8.02E-2 8.38E-2 1.40E-3 0.0 0.0 0.0 +dft:tabcd 45 50 60 0.11 0.11 0.11 0.11 0.11 0.12 1.96E-3 0.0 0.0 0.0 +dft:ebf 45 50 60 3.50E-2 3.57E-2 3.60E-2 3.50E-2 3.55E-2 3.59E-2 5.99E-4 0.0 0.0 0.0 +dft:excf 45 50 60 8.00E-2 8.57E-2 9.10E-2 8.31E-2 8.67E-2 8.94E-2 1.49E-3 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 1.49E-3 1.49E-3 1.50E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.84E-5 3.96E-5 4.15E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.21E-3 1.21E-3 1.22E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 4.02E-3 4.02E-3 4.02E-3 8.05E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.46 0.46 0.46 0.47 0.47 0.47 9.32E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 4.00E-3 5.00E-3 3.07E-3 3.15E-3 3.18E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.25E-3 8.00E-3 7.72E-3 7.73E-3 7.74E-3 7.74E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.54 0.54 0.55 0.55 0.55 0.55 0.55 0.0 0.0 0.0 +dft:total 1 1 1 0.55 0.55 0.56 0.56 0.56 0.56 0.56 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.63D-04s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F T 0.000000 0.000000 + 6 F F T T F 0.000000 1.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 T T F F F 1.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -23105,12 +37429,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Becke 1997-1 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -23122,7 +37448,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23137,7 +37463,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -23146,18 +37472,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-1 (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -23166,219 +37486,534 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 35.1 + Time prior to 1st pass: 35.1 - Time after variat. SCF: 361.4 - Time prior to 1st pass: 361.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.0903887949 -2.75D+03 7.30D-03 5.02D-01 362.5 - d= 0,ls=0.0,diis 2 -2753.0937174746 -3.33D-03 1.46D-03 3.89D-04 363.5 - d= 0,ls=0.0,diis 3 -2753.0937610871 -4.36D-05 5.31D-04 9.60D-05 364.6 - d= 0,ls=0.0,diis 4 -2753.0937754262 -1.43D-05 6.25D-05 2.77D-06 365.7 - d= 0,ls=0.0,diis 5 -2753.0937756999 -2.74D-07 1.27D-06 9.79D-10 366.7 + d= 0,ls=0.0,diis 1 -2753.0903886881 -2.75D+03 3.65D-03 1.25D-01 35.2 + 3.65D-03 1.25D-01 + d= 0,ls=0.0,diis 2 -2753.0937173716 -3.33D-03 7.28D-04 9.72D-05 35.3 + 7.28D-04 9.72D-05 + d= 0,ls=0.0,diis 3 -2753.0937610874 -4.37D-05 2.65D-04 2.40D-05 35.4 + 2.65D-04 2.40D-05 + d= 0,ls=0.0,diis 4 -2753.0937754254 -1.43D-05 3.13D-05 6.91D-07 35.5 + 3.13D-05 6.91D-07 + d= 0,ls=0.0,diis 5 -2753.0937756991 -2.74D-07 6.35D-07 2.45D-10 35.6 + 6.35D-07 2.45D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.093775699880 - One electron energy = -3827.786416667291 - Coulomb energy = 1169.926461058554 - Exchange-Corr. energy = -95.233820091143 + Total DFT energy = -2753.093775699149 + One electron energy = -3827.786416594016 + Coulomb energy = 1169.926460982718 + Exchange-Corr. energy = -95.233820087851 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987301 - Total iterative time = 5.3s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.404396D+00 - MO Center= 1.9D-16, 1.3D-16, 4.4D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.404396D+00 + MO Center= 4.4D-17, -2.6D-16, -5.8D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.781796 1 Kr px 10 0.754001 1 Kr py - 6 -0.322583 1 Kr px 7 -0.311115 1 Kr py - - Vector 9 Occ=2.000000D+00 E=-7.404396D+00 - MO Center= 3.3D-17, -2.4D-16, 2.4D-17, r^2= 9.7D-02 + 10 0.844829 1 Kr py 11 0.642986 1 Kr pz + 7 -0.348592 1 Kr py 8 -0.265308 1 Kr pz + 9 -0.250310 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.404396D+00 + MO Center= 4.8D-17, 9.8D-17, 6.9D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.066396 1 Kr pz 8 -0.440015 1 Kr pz - 10 0.217554 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.262935D+00 - MO Center= 3.4D-17, 1.1D-17, -6.5D-17, r^2= 1.1D-01 + 9 0.709309 1 Kr px 10 0.624619 1 Kr py + 11 -0.544567 1 Kr pz 6 -0.292674 1 Kr px + 7 -0.257729 1 Kr py 8 0.224698 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.262935D+00 + MO Center= 2.8D-18, -2.5D-17, -4.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.676832 1 Kr dxz 19 -0.367418 1 Kr dxy - - Vector 11 Occ=2.000000D+00 E=-3.262935D+00 - MO Center= -5.2D-17, 8.4D-17, -8.3D-17, r^2= 1.1D-01 + 23 0.849298 1 Kr dzz 21 -0.766264 1 Kr dyy + 20 -0.479298 1 Kr dxz 22 0.321205 1 Kr dyz + + Vector 11 Occ=1.000000D+00 E=-3.262935D+00 + MO Center= 5.7D-17, 9.3D-17, -2.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.272494 1 Kr dyz 19 1.107997 1 Kr dxy - 20 0.341889 1 Kr dxz - - Vector 12 Occ=2.000000D+00 E=-3.262935D+00 - MO Center= 4.4D-17, 1.1D-18, -4.6D-17, r^2= 1.1D-01 + 18 0.934121 1 Kr dxx 21 -0.478730 1 Kr dyy + 23 -0.455390 1 Kr dzz 19 0.427987 1 Kr dxy + 22 0.361671 1 Kr dyz 20 -0.177689 1 Kr dxz + + Vector 12 Occ=1.000000D+00 E=-3.262935D+00 + MO Center= 6.7D-20, -3.3D-17, -1.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.265333 1 Kr dxy 22 -1.152159 1 Kr dyz - 20 0.187519 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.262935D+00 - MO Center= -2.0D-16, -2.7D-18, -9.4D-17, r^2= 1.1D-01 + 19 1.136895 1 Kr dxy 22 1.128234 1 Kr dyz + 18 -0.321730 1 Kr dxx 21 0.304008 1 Kr dyy + + Vector 13 Occ=1.000000D+00 E=-3.262935D+00 + MO Center= 4.4D-17, -1.5D-17, 4.0D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.896226 1 Kr dxx 23 -0.820279 1 Kr dzz - - Vector 14 Occ=2.000000D+00 E=-3.262935D+00 - MO Center= 4.0D-17, -8.2D-18, -2.2D-18, r^2= 1.1D-01 + 20 1.600008 1 Kr dxz 19 0.366468 1 Kr dxy + 21 -0.278068 1 Kr dyy 23 0.225486 1 Kr dzz + + Vector 14 Occ=1.000000D+00 E=-3.262935D+00 + MO Center= -1.0D-16, 1.5D-18, 9.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.991038 1 Kr dyy 23 -0.561289 1 Kr dzz - 18 -0.429749 1 Kr dxx - - Vector 15 Occ=2.000000D+00 E=-8.928551D-01 - MO Center= 6.7D-15, -3.9D-15, 6.8D-15, r^2= 8.3D-01 + 22 -1.203867 1 Kr dyz 19 1.163451 1 Kr dxy + 20 -0.369605 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-8.928551D-01 + MO Center= -4.0D-17, 1.3D-15, -2.4D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.671645 1 Kr s 3 0.476181 1 Kr s 5 -0.440849 1 Kr s 2 0.172858 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.850876D-01 - MO Center= -4.1D-15, 3.0D-15, 1.7D-15, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.850876D-01 + MO Center= 7.8D-16, 1.4D-16, -1.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.702188 1 Kr px 14 0.466138 1 Kr pz - 9 0.327049 1 Kr px 13 -0.267930 1 Kr py - 11 0.217107 1 Kr pz 15 0.212361 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-3.850876D-01 - MO Center= 3.2D-15, -3.1D-15, 1.8D-15, r^2= 1.2D+00 + 12 0.840334 1 Kr px 9 0.391392 1 Kr px + 14 0.274220 1 Kr pz 15 0.254140 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.850876D-01 + MO Center= -9.9D-16, -1.8D-15, -6.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.678008 1 Kr pz 12 -0.528921 1 Kr px - 11 0.315787 1 Kr pz 9 -0.246349 1 Kr px - 13 -0.206607 1 Kr py 17 0.205049 1 Kr pz - 15 -0.159961 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-3.850876D-01 - MO Center= 6.7D-16, -6.8D-16, 2.6D-15, r^2= 1.2D+00 + 13 0.753611 1 Kr py 14 0.432013 1 Kr pz + 10 0.351000 1 Kr py 16 0.227913 1 Kr py + 11 0.201213 1 Kr pz 12 -0.166054 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-3.850876D-01 + MO Center= 2.1D-18, -3.3D-16, 6.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.817108 1 Kr py 10 0.380574 1 Kr py - 14 0.324283 1 Kr pz 16 0.247116 1 Kr py - 11 0.151037 1 Kr pz - + 14 0.721323 1 Kr pz 13 -0.461982 1 Kr py + 11 0.335962 1 Kr pz 12 -0.220011 1 Kr px + 17 0.218148 1 Kr pz 10 -0.215172 1 Kr py + Vector 19 Occ=0.000000D+00 E= 3.002696D-01 - MO Center= 5.5D-13, -8.7D-16, -5.7D-14, r^2= 3.6D+00 + MO Center= -3.1D-14, 1.9D-13, -3.1D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.265254 1 Kr px 12 -1.098995 1 Kr px - 9 -0.361022 1 Kr px - + 16 1.253989 1 Kr py 13 -1.089211 1 Kr py + 10 -0.357808 1 Kr py 15 -0.211827 1 Kr px + 12 0.183992 1 Kr px + Vector 20 Occ=0.000000D+00 E= 3.002696D-01 - MO Center= 5.5D-14, 1.0D-13, 5.3D-13, r^2= 3.6D+00 + MO Center= -1.3D-14, -1.8D-15, 1.8D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.242581 1 Kr pz 14 -1.079301 1 Kr pz - 11 -0.354552 1 Kr pz 16 0.239545 1 Kr py - 13 -0.208068 1 Kr py - + 15 1.240249 1 Kr px 12 -1.077276 1 Kr px + 9 -0.353887 1 Kr px 16 0.206104 1 Kr py + 17 -0.192748 1 Kr pz 13 -0.179021 1 Kr py + 14 0.167420 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 3.002696D-01 - MO Center= 1.0D-14, -5.7D-13, 1.1D-13, r^2= 3.6D+00 + MO Center= -2.2D-14, -6.2D-15, -1.5D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.249186 1 Kr py 13 -1.085038 1 Kr py - 10 -0.356437 1 Kr py 17 -0.238460 1 Kr pz - 14 0.207126 1 Kr pz - + 17 1.257063 1 Kr pz 14 -1.091881 1 Kr pz + 11 -0.358685 1 Kr pz 15 0.186441 1 Kr px + 12 -0.161942 1 Kr px + Vector 22 Occ=0.000000D+00 E= 3.052219D-01 - MO Center= -6.2D-13, 4.7D-13, -5.9D-13, r^2= 2.8D+00 + MO Center= 6.6D-14, -1.8D-13, 1.5D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.543059 1 Kr s 4 1.903006 1 Kr s 24 -0.706340 1 Kr dxx 27 -0.706340 1 Kr dyy 29 -0.706340 1 Kr dzz 3 -0.310757 1 Kr s 2 0.193038 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.041148D-01 - MO Center= -2.2D-15, -4.2D-17, -1.1D-15, r^2= 1.2D+00 + MO Center= 1.1D-17, 4.5D-16, 2.6D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.183909 1 Kr dxy 28 0.922791 1 Kr dyz - 27 -0.481796 1 Kr dyy 24 0.442079 1 Kr dxx - 19 -0.263746 1 Kr dxy 22 -0.205575 1 Kr dyz - + 27 0.886306 1 Kr dyy 29 -0.871586 1 Kr dzz + 21 -0.197447 1 Kr dyy 23 0.194168 1 Kr dzz + 28 -0.154986 1 Kr dyz + Vector 24 Occ=0.000000D+00 E= 5.041148D-01 - MO Center= -2.2D-16, 4.4D-16, -1.8D-15, r^2= 1.2D+00 + MO Center= 1.3D-16, -5.8D-16, 3.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.566504 1 Kr dxz 28 0.579506 1 Kr dyz - 25 -0.564058 1 Kr dxy 20 -0.348979 1 Kr dxz - + 28 1.171695 1 Kr dyz 24 0.737448 1 Kr dxx + 29 -0.429340 1 Kr dzz 25 0.307402 1 Kr dxy + 27 -0.308108 1 Kr dyy 22 -0.261025 1 Kr dyz + 18 -0.164285 1 Kr dxx + Vector 25 Occ=0.000000D+00 E= 5.041148D-01 - MO Center= -3.4D-15, 5.9D-16, -3.4D-16, r^2= 1.2D+00 + MO Center= 4.1D-16, 4.6D-17, 2.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.894309 1 Kr dxx 28 -0.721020 1 Kr dyz - 29 -0.491761 1 Kr dzz 25 -0.408868 1 Kr dxy - 27 -0.402549 1 Kr dyy 18 -0.199230 1 Kr dxx - 22 0.160626 1 Kr dyz - + 28 1.200767 1 Kr dyz 24 -0.701833 1 Kr dxx + 25 0.431157 1 Kr dxy 27 0.394480 1 Kr dyy + 29 0.307353 1 Kr dzz 22 -0.267501 1 Kr dyz + 18 0.156351 1 Kr dxx + Vector 26 Occ=0.000000D+00 E= 5.041148D-01 - MO Center= 1.7D-16, 8.9D-16, -2.5D-15, r^2= 1.2D+00 + MO Center= 9.9D-17, -1.5D-16, -1.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.887434 1 Kr dzz 27 -0.793876 1 Kr dyy - 28 -0.382004 1 Kr dyz 25 -0.333843 1 Kr dxy - 23 -0.197698 1 Kr dzz 21 0.176856 1 Kr dyy - + 25 1.391672 1 Kr dxy 26 0.973963 1 Kr dxz + 28 -0.474749 1 Kr dyz 19 -0.310030 1 Kr dxy + 20 -0.216975 1 Kr dxz + Vector 27 Occ=0.000000D+00 E= 5.041148D-01 - MO Center= 2.4D-16, 1.9D-15, -4.8D-15, r^2= 1.2D+00 + MO Center= -5.8D-16, -3.2D-16, 5.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -1.123746 1 Kr dyz 25 1.057140 1 Kr dxy - 26 0.793972 1 Kr dxz 22 0.250343 1 Kr dyz - 19 -0.235505 1 Kr dxy 24 -0.185763 1 Kr dxx - 20 -0.176877 1 Kr dxz - + 26 1.470024 1 Kr dxz 25 -0.948027 1 Kr dxy + 20 -0.327485 1 Kr dxz 28 0.227710 1 Kr dyz + 19 0.211197 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 1.803426D+00 - MO Center= 1.5D-16, -7.0D-17, 1.1D-16, r^2= 1.7D+00 + MO Center= 4.2D-17, -1.2D-16, 3.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.035386 1 Kr s 24 -1.972752 1 Kr dxx 27 -1.972752 1 Kr dyy 29 -1.972752 1 Kr dzz 3 -0.944215 1 Kr s 4 -0.519636 1 Kr s 2 -0.161618 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.404396D+00 + MO Center= 4.8D-17, 4.9D-18, -2.7D-18, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.881750 1 Kr py 11 -0.578593 1 Kr pz + 7 -0.363826 1 Kr py 9 -0.278511 1 Kr px + 8 0.238738 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.404396D+00 + MO Center= -7.6D-17, 3.9D-17, 2.8D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.850219 1 Kr pz 10 0.636464 1 Kr py + 8 -0.350816 1 Kr pz 7 -0.262617 1 Kr py + 9 0.248722 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.262935D+00 + MO Center= 7.3D-17, -4.8D-17, -3.5D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.896164 1 Kr dxx 21 -0.817724 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.262935D+00 + MO Center= 2.0D-17, -1.5D-17, 6.9D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.922561 1 Kr dzz 19 0.514132 1 Kr dxy + 21 -0.511812 1 Kr dyy 18 -0.410749 1 Kr dxx + 22 -0.357715 1 Kr dyz + + Vector 12 Occ=1.000000D+00 E=-3.262935D+00 + MO Center= 5.6D-17, -7.0D-17, -1.7D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.186794 1 Kr dxz 19 1.130331 1 Kr dxy + 22 0.402723 1 Kr dyz 23 -0.194657 1 Kr dzz + + Vector 13 Occ=1.000000D+00 E=-3.262935D+00 + MO Center= -8.5D-17, -8.3D-17, -1.3D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.044043 1 Kr dxy 22 -0.975681 1 Kr dyz + 20 -0.810077 1 Kr dxz 23 -0.289566 1 Kr dzz + 21 0.204138 1 Kr dyy + + Vector 14 Occ=1.000000D+00 E=-3.262935D+00 + MO Center= 3.2D-17, 5.8D-20, -2.0D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.311936 1 Kr dyz 20 -0.943137 1 Kr dxz + 19 0.571034 1 Kr dxy + + Vector 15 Occ=1.000000D+00 E=-8.928551D-01 + MO Center= -2.6D-16, 8.2D-16, -2.4D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.671645 1 Kr s 3 0.476181 1 Kr s + 5 -0.440849 1 Kr s 2 0.172858 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.850876D-01 + MO Center= -3.0D-16, 2.7D-16, 1.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.609606 1 Kr px 13 0.559286 1 Kr py + 14 0.312600 1 Kr pz 9 0.283928 1 Kr px + 10 0.260492 1 Kr py 15 0.184362 1 Kr px + 16 0.169144 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-3.850876D-01 + MO Center= 3.3D-16, -3.6D-16, -1.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.632420 1 Kr px 13 -0.594455 1 Kr py + 9 0.294554 1 Kr px 10 -0.276872 1 Kr py + 15 0.191262 1 Kr px 16 -0.179780 1 Kr py + 14 -0.169727 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.850876D-01 + MO Center= 7.5D-16, 6.5D-17, 8.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.809699 1 Kr pz 11 0.377124 1 Kr pz + 13 -0.340531 1 Kr py 17 0.244876 1 Kr pz + 10 -0.158605 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.002696D-01 + MO Center= -7.8D-14, 9.1D-14, 1.5D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.954613 1 Kr py 13 -0.829173 1 Kr py + 15 -0.823861 1 Kr px 12 0.715603 1 Kr px + 10 -0.272385 1 Kr py 9 0.235077 1 Kr px + 17 0.166783 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.002696D-01 + MO Center= -2.4D-14, -2.1D-14, 1.6D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.954892 1 Kr px 16 0.837005 1 Kr py + 12 -0.829416 1 Kr px 13 -0.727019 1 Kr py + 9 -0.272464 1 Kr px 10 -0.238827 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 3.002696D-01 + MO Center= -8.3D-15, 4.6D-15, -6.9D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.258801 1 Kr pz 14 -1.093390 1 Kr pz + 11 -0.359180 1 Kr pz 15 0.165178 1 Kr px + + Vector 22 Occ=0.000000D+00 E= 3.052219D-01 + MO Center= 1.1D-13, -7.4D-14, 5.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.543059 1 Kr s 4 1.903006 1 Kr s + 24 -0.706340 1 Kr dxx 27 -0.706340 1 Kr dyy + 29 -0.706340 1 Kr dzz 3 -0.310757 1 Kr s + 2 0.193038 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.041148D-01 + MO Center= -1.3D-16, -4.3D-16, -4.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.886560 1 Kr dyz 24 -0.762366 1 Kr dxx + 25 -0.636154 1 Kr dxy 26 0.419851 1 Kr dxz + 29 0.417955 1 Kr dzz 27 0.344411 1 Kr dyy + 22 -0.197504 1 Kr dyz 18 0.169836 1 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 5.041148D-01 + MO Center= -2.9D-16, -2.2D-16, 3.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.143745 1 Kr dyz 24 0.663291 1 Kr dxx + 25 -0.508142 1 Kr dxy 26 0.454704 1 Kr dxz + 29 -0.407463 1 Kr dzz 22 -0.254798 1 Kr dyz + 27 -0.255828 1 Kr dyy + + Vector 25 Occ=0.000000D+00 E= 5.041148D-01 + MO Center= -1.9D-15, 5.4D-16, 1.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.565867 1 Kr dxz 25 0.717162 1 Kr dxy + 20 -0.348837 1 Kr dxz 28 -0.259787 1 Kr dyz + 19 -0.159766 1 Kr dxy + + Vector 26 Occ=0.000000D+00 E= 5.041148D-01 + MO Center= 2.6D-16, -3.0D-16, 2.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.347758 1 Kr dxy 28 0.975783 1 Kr dyz + 26 -0.505238 1 Kr dxz 19 -0.300247 1 Kr dxy + 22 -0.217380 1 Kr dyz 29 0.175041 1 Kr dzz + + Vector 27 Occ=0.000000D+00 E= 5.041148D-01 + MO Center= -8.8D-17, -5.5D-16, -5.7D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.908652 1 Kr dyy 29 -0.803899 1 Kr dzz + 25 0.349711 1 Kr dxy 21 -0.202425 1 Kr dyy + 23 0.179089 1 Kr dzz 26 0.160422 1 Kr dxz + + Vector 28 Occ=0.000000D+00 E= 1.803426D+00 + MO Center= 6.2D-17, -2.4D-17, 6.7D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.035386 1 Kr s 24 -1.972752 1 Kr dxx + 27 -1.972752 1 Kr dyy 29 -1.972752 1 Kr dzz + 3 -0.944215 1 Kr s 4 -0.519636 1 Kr s + 2 -0.161618 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.9s wall: 6.0s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 8 9 7 11 + overlap 1.000 1.000 0.958 0.986 0.959 1.000 0.739 0.859 0.822 0.761 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 14 12 13 15 16 17 18 19 20 + overlap 0.864 0.748 0.719 0.881 1.000 0.785 0.801 0.977 0.846 0.847 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 27 24 23 25 26 28 29 + overlap 0.995 1.000 0.965 0.864 0.774 0.852 0.580 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.40E-4 2.41E-4 2.42E-4 4.83E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.20E-2 6.30E-2 6.43E-2 6.43E-2 6.43E-2 6.43E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.45 0.47 0.47 0.48 0.48 0.48 9.53E-2 0.0 0.0 0.0 +dft:xcrho 40 50 55 7.30E-2 7.95E-2 8.60E-2 7.77E-2 7.96E-2 8.23E-2 1.50E-3 0.0 0.0 0.0 +dft:tabcd 40 50 55 0.11 0.11 0.11 0.11 0.11 0.12 2.12E-3 0.0 0.0 0.0 +dft:ebf 40 50 55 3.30E-2 3.45E-2 3.60E-2 3.43E-2 3.55E-2 3.69E-2 6.71E-4 0.0 0.0 0.0 +dft:excf 40 50 55 8.20E-2 8.65E-2 9.20E-2 8.57E-2 8.89E-2 9.05E-2 1.65E-3 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 1.50E-3 1.50E-3 1.50E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.84E-5 4.03E-5 4.32E-5 8.63E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.21E-3 1.21E-3 1.22E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 4.03E-3 4.03E-3 4.03E-3 8.07E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.45 0.47 0.47 0.48 0.48 0.48 9.54E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.50E-3 3.00E-3 3.07E-3 3.16E-3 3.21E-3 4.23E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.75E-3 8.00E-3 8.45E-3 8.46E-3 8.47E-3 8.47E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.53 0.54 0.55 0.56 0.56 0.56 0.56 0.0 0.0 0.0 +dft:total 1 1 1 0.55 0.56 0.57 0.58 0.58 0.58 0.58 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.63D-04s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F T 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F T T F 0.000000 1.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 T T F F F 1.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -23396,12 +38031,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-2 Exchange Functional 1.000 + Becke 1997-2 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -23413,7 +38050,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23428,7 +38065,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -23437,18 +38074,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-2 (PJ Wilson, TJ Bradley, DJ Tozer, J.Chem.Phys. 115, 9233 (2001) doi:10.1063/1.1412605) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -23457,217 +38088,516 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 35.7 + Time prior to 1st pass: 35.7 - Time after variat. SCF: 367.3 - Time prior to 1st pass: 367.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.9693162801 -2.75D+03 8.25D-03 5.89D-01 368.4 - d= 0,ls=0.0,diis 2 -2753.9722444775 -2.93D-03 3.49D-03 1.74D-03 369.5 - d= 0,ls=0.0,diis 3 -2753.9724425525 -1.98D-04 1.22D-03 8.00D-04 370.6 - d= 0,ls=0.0,diis 4 -2753.9725506364 -1.08D-04 4.81D-05 8.84D-07 371.6 - d= 0,ls=0.0,diis 5 -2753.9725507862 -1.50D-07 7.70D-07 3.89D-10 372.7 + d= 0,ls=0.0,diis 1 -2753.9693161290 -2.75D+03 4.13D-03 1.47D-01 35.8 + 4.13D-03 1.47D-01 + d= 0,ls=0.0,diis 2 -2753.9722443371 -2.93D-03 1.75D-03 4.35D-04 35.9 + 1.75D-03 4.35D-04 + d= 0,ls=0.0,diis 3 -2753.9724425556 -1.98D-04 6.11D-04 2.00D-04 36.0 + 6.11D-04 2.00D-04 + d= 0,ls=0.0,diis 4 -2753.9725506357 -1.08D-04 2.40D-05 2.21D-07 36.1 + 2.40D-05 2.21D-07 + d= 0,ls=0.0,diis 5 -2753.9725507854 -1.50D-07 3.85D-07 9.74D-11 36.2 + 3.85D-07 9.74D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.972550786201 - One electron energy = -3828.510324444476 - Coulomb energy = 1170.684526715348 - Exchange-Corr. energy = -96.146753057073 + Total DFT energy = -2753.972550785448 + One electron energy = -3828.510324383653 + Coulomb energy = 1170.684526652405 + Exchange-Corr. energy = -96.146753054200 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987921 - Total iterative time = 5.3s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.443617D+00 - MO Center= -1.1D-16, -8.8D-17, 6.2D-17, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.443617D+00 + MO Center= -6.8D-17, 7.7D-17, -3.6D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.832925 1 Kr py 9 -0.705146 1 Kr px - 7 -0.343400 1 Kr py 6 0.290719 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-7.443617D+00 - MO Center= -8.4D-17, -1.6D-17, 3.3D-17, r^2= 9.7D-02 + 11 0.932413 1 Kr pz 9 0.461055 1 Kr px + 8 -0.384417 1 Kr pz 10 0.331033 1 Kr py + 6 -0.190085 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.443617D+00 + MO Center= 1.6D-16, 2.2D-16, 2.5D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.825214 1 Kr px 10 0.693784 1 Kr py - 6 -0.340221 1 Kr px 7 -0.286035 1 Kr py - 11 0.170984 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.297083D+00 - MO Center= 3.8D-19, 1.9D-17, 2.5D-19, r^2= 1.1D-01 + 10 0.920229 1 Kr py 11 -0.488080 1 Kr pz + 7 -0.379394 1 Kr py 9 0.326352 1 Kr px + 8 0.201227 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.297083D+00 + MO Center= 4.5D-17, -5.7D-18, -7.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.720085 1 Kr dxy - - Vector 11 Occ=2.000000D+00 E=-3.297083D+00 - MO Center= -5.8D-18, -8.3D-17, 5.4D-17, r^2= 1.1D-01 + 23 0.963695 1 Kr dzz 18 -0.687848 1 Kr dxx + 21 -0.275847 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.297083D+00 + MO Center= 5.7D-17, -1.7D-16, 2.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.718924 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.297083D+00 - MO Center= -2.6D-17, 1.7D-18, -4.6D-17, r^2= 1.1D-01 + 21 0.951679 1 Kr dyy 18 -0.708996 1 Kr dxx + 23 -0.242684 1 Kr dzz + + Vector 12 Occ=1.000000D+00 E=-3.297083D+00 + MO Center= -1.1D-16, 4.9D-17, -1.1D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.720381 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.297083D+00 - MO Center= 1.8D-18, -1.3D-16, -2.0D-18, r^2= 1.1D-01 + 19 1.301130 1 Kr dxy 20 -0.885459 1 Kr dxz + 22 0.695312 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.297083D+00 + MO Center= -3.7D-18, -7.4D-18, -4.0D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.970367 1 Kr dzz 21 -0.672684 1 Kr dyy - 18 -0.297684 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.297083D+00 - MO Center= -1.4D-17, -5.8D-18, -9.2D-18, r^2= 1.1D-01 + 20 1.212643 1 Kr dxz 22 1.209638 1 Kr dyz + 19 0.178529 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.297083D+00 + MO Center= -1.0D-16, 1.0D-16, 1.1D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.948603 1 Kr dxx 21 -0.732120 1 Kr dyy - 23 -0.216483 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-8.952302D-01 - MO Center= 2.2D-15, 1.5D-15, -6.3D-16, r^2= 8.2D-01 + 19 1.112273 1 Kr dxy 22 -0.999125 1 Kr dyz + 20 0.833733 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-8.952302D-01 + MO Center= -1.6D-16, -4.4D-16, -5.1D-16, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.675316 1 Kr s 3 0.478195 1 Kr s 5 -0.440516 1 Kr s 2 0.172582 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.860734D-01 - MO Center= 4.5D-15, 1.6D-15, -2.4D-15, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.860734D-01 + MO Center= -2.5D-16, 9.3D-17, -7.9D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.726234 1 Kr pz 12 -0.468470 1 Kr px - 11 0.336570 1 Kr pz 9 -0.217110 1 Kr px - 13 -0.213167 1 Kr py 17 0.212814 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-3.860734D-01 - MO Center= 1.2D-16, -2.0D-16, -1.5D-15, r^2= 1.2D+00 + 13 0.857288 1 Kr py 10 0.397306 1 Kr py + 16 0.251218 1 Kr py 14 0.220133 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-3.860734D-01 + MO Center= -2.2D-16, -3.9D-17, -4.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.785397 1 Kr py 10 0.363989 1 Kr py - 14 0.364121 1 Kr pz 16 0.230151 1 Kr py - 12 0.207092 1 Kr px 11 0.168750 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-3.860734D-01 - MO Center= 3.6D-17, 6.5D-16, -4.9D-16, r^2= 1.2D+00 + 14 0.805716 1 Kr pz 11 0.373406 1 Kr pz + 12 -0.293143 1 Kr px 13 -0.239182 1 Kr py + 17 0.236106 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.860734D-01 + MO Center= 1.5D-16, -3.1D-16, -1.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.727989 1 Kr px 14 0.363758 1 Kr pz - 13 -0.360598 1 Kr py 9 0.337383 1 Kr px - 15 0.213329 1 Kr px 11 0.168582 1 Kr pz - 10 -0.167118 1 Kr py - + 12 0.835146 1 Kr px 9 0.387045 1 Kr px + 14 0.307704 1 Kr pz 15 0.244730 1 Kr px + Vector 19 Occ=0.000000D+00 E= 3.043578D-01 - MO Center= 2.5D-14, 3.0D-14, -1.6D-13, r^2= 3.6D+00 + MO Center= 5.3D-16, -2.2D-15, 1.4D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.234432 1 Kr pz 14 -1.066585 1 Kr pz - 11 -0.348870 1 Kr pz 16 -0.237224 1 Kr py - 13 0.204969 1 Kr py 15 -0.203093 1 Kr px - 12 0.175479 1 Kr px - + 17 1.273171 1 Kr pz 14 -1.100058 1 Kr pz + 11 -0.359818 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 3.043578D-01 - MO Center= 8.5D-14, 8.9D-14, 3.3D-14, r^2= 3.6D+00 + MO Center= 6.3D-17, -1.5D-14, -1.7D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.898885 1 Kr py 15 0.846187 1 Kr px - 13 -0.776663 1 Kr py 12 -0.731130 1 Kr px - 17 0.311959 1 Kr pz 14 -0.269542 1 Kr pz - 10 -0.254039 1 Kr py 9 -0.239146 1 Kr px - + 16 1.273139 1 Kr py 13 -1.100030 1 Kr py + 10 -0.359809 1 Kr py + Vector 21 Occ=0.000000D+00 E= 3.043578D-01 - MO Center= 9.0D-14, -8.3D-14, -1.7D-15, r^2= 3.6D+00 + MO Center= 2.1D-14, -2.0D-16, -1.9D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.929551 1 Kr px 16 -0.870101 1 Kr py - 12 -0.803160 1 Kr px 13 0.751793 1 Kr py - 9 -0.262706 1 Kr px 10 0.245904 1 Kr py - + 15 1.273273 1 Kr px 12 -1.100145 1 Kr px + 9 -0.359847 1 Kr px + Vector 22 Occ=0.000000D+00 E= 3.096860D-01 - MO Center= -2.0D-13, -3.7D-14, 1.3D-13, r^2= 2.8D+00 + MO Center= -2.1D-14, 1.7D-14, -1.4D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.523312 1 Kr s 4 1.904509 1 Kr s 24 -0.696285 1 Kr dxx 27 -0.696285 1 Kr dyy 29 -0.696285 1 Kr dzz 3 -0.307778 1 Kr s 2 0.193351 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.035940D-01 - MO Center= -4.5D-16, -1.7D-15, 6.2D-16, r^2= 1.2D+00 + MO Center= 1.1D-16, 1.2D-16, 4.6D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.456492 1 Kr dyz 25 -0.997056 1 Kr dxy - 22 -0.322024 1 Kr dyz 19 0.220445 1 Kr dxy - + 24 0.882070 1 Kr dxx 27 -0.845851 1 Kr dyy + 28 -0.267985 1 Kr dyz 26 0.210272 1 Kr dxz + 18 -0.195022 1 Kr dxx 21 0.187014 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 5.035940D-01 - MO Center= -4.0D-15, 3.5D-17, 2.9D-15, r^2= 1.2D+00 + MO Center= 3.7D-17, 2.4D-16, 4.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.759288 1 Kr dxz 20 -0.388971 1 Kr dxz - + 28 1.491071 1 Kr dyz 29 0.483759 1 Kr dzz + 26 0.365692 1 Kr dxz 27 -0.347082 1 Kr dyy + 22 -0.329669 1 Kr dyz + Vector 25 Occ=0.000000D+00 E= 5.035940D-01 - MO Center= -2.0D-15, -1.0D-16, -1.7D-16, r^2= 1.2D+00 + MO Center= 6.2D-17, -2.1D-16, 3.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.981149 1 Kr dxx 27 -0.724562 1 Kr dyy - 29 -0.256588 1 Kr dzz 18 -0.216928 1 Kr dxx - 21 0.160197 1 Kr dyy - + 29 0.893457 1 Kr dzz 28 -0.785491 1 Kr dyz + 24 -0.459312 1 Kr dxx 27 -0.434145 1 Kr dyy + 26 -0.321430 1 Kr dxz 23 -0.197540 1 Kr dzz + 22 0.173669 1 Kr dyz + Vector 26 Occ=0.000000D+00 E= 5.035940D-01 - MO Center= 4.2D-17, -2.0D-16, 7.5D-16, r^2= 1.2D+00 + MO Center= -2.9D-17, 3.0D-17, 3.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.985993 1 Kr dzz 27 -0.713579 1 Kr dyy - 24 -0.272414 1 Kr dxx 23 -0.217999 1 Kr dzz - 21 0.157769 1 Kr dyy - + 26 1.683724 1 Kr dxz 28 -0.440844 1 Kr dyz + 20 -0.372264 1 Kr dxz 24 -0.168423 1 Kr dxx + Vector 27 Occ=0.000000D+00 E= 5.035940D-01 - MO Center= -3.7D-16, -4.6D-16, -2.6D-16, r^2= 1.2D+00 + MO Center= -2.0D-16, 8.6D-17, -1.5D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.448108 1 Kr dxy 28 0.994393 1 Kr dyz - 19 -0.320170 1 Kr dxy 22 -0.219856 1 Kr dyz - + 25 1.758174 1 Kr dxy 19 -0.388725 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 1.800417D+00 - MO Center= 1.1D-16, 1.5D-16, 3.2D-16, r^2= 1.7D+00 + MO Center= 3.5D-17, -3.9D-17, -3.4D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.052363 1 Kr s 24 -1.976169 1 Kr dxx 27 -1.976169 1 Kr dyy 29 -1.976169 1 Kr dzz 3 -0.945173 1 Kr s 4 -0.508638 1 Kr s 2 -0.159700 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.443617D+00 + MO Center= -4.1D-17, 1.5D-16, -3.1D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.864574 1 Kr py 11 -0.606681 1 Kr pz + 7 -0.356448 1 Kr py 9 0.275679 1 Kr px + 8 0.250124 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.443617D+00 + MO Center= -1.6D-16, -8.7D-17, -3.2D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.047639 1 Kr px 6 -0.431923 1 Kr px + 10 -0.303487 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.297083D+00 + MO Center= -1.5D-17, 1.7D-16, -2.9D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.953677 1 Kr dzz 21 -0.719477 1 Kr dyy + 18 -0.234200 1 Kr dxx + + Vector 11 Occ=1.000000D+00 E=-3.297083D+00 + MO Center= 3.0D-17, -1.8D-16, -5.0D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.959018 1 Kr dxx 21 -0.682882 1 Kr dyy + 23 -0.276136 1 Kr dzz 22 -0.175833 1 Kr dyz + + Vector 12 Occ=1.000000D+00 E=-3.297083D+00 + MO Center= 3.2D-17, 1.4D-17, -1.4D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.410653 1 Kr dxy 20 -0.968309 1 Kr dxz + 22 0.157774 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.297083D+00 + MO Center= 2.9D-17, 4.0D-17, 2.7D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.465374 1 Kr dyz 20 0.806891 1 Kr dxz + 19 0.377425 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.297083D+00 + MO Center= -4.1D-17, 1.2D-17, 3.5D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.173022 1 Kr dxz 19 0.907996 1 Kr dxy + 22 -0.872353 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-8.952302D-01 + MO Center= 2.3D-16, -1.8D-16, -1.5D-16, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.675316 1 Kr s 3 0.478195 1 Kr s + 5 -0.440516 1 Kr s 2 0.172582 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.860734D-01 + MO Center= 4.1D-16, 3.4D-17, 1.8D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.656065 1 Kr py 14 -0.589516 1 Kr pz + 10 0.304051 1 Kr py 11 -0.273209 1 Kr pz + 16 0.192252 1 Kr py 17 -0.172751 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-3.860734D-01 + MO Center= 1.2D-16, 8.9D-17, 5.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.658264 1 Kr pz 13 0.598085 1 Kr py + 11 0.305070 1 Kr pz 10 0.277180 1 Kr py + 17 0.192897 1 Kr pz 16 0.175262 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-3.860734D-01 + MO Center= 3.1D-16, -3.0D-16, 6.0D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.881277 1 Kr px 9 0.408424 1 Kr px + 15 0.258248 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 3.043578D-01 + MO Center= -4.8D-16, -6.3D-16, 2.4D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.201868 1 Kr pz 14 -1.038450 1 Kr pz + 16 -0.341984 1 Kr py 11 -0.339667 1 Kr pz + 13 0.295485 1 Kr py 15 -0.244751 1 Kr px + 12 0.211472 1 Kr px + + Vector 20 Occ=0.000000D+00 E= 3.043578D-01 + MO Center= 7.4D-15, 1.9D-14, 6.8D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.124672 1 Kr py 13 -0.971750 1 Kr py + 15 0.435265 1 Kr px 17 0.408657 1 Kr pz + 12 -0.376082 1 Kr px 14 -0.353092 1 Kr pz + 10 -0.317850 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 3.043578D-01 + MO Center= 8.3D-15, -3.5D-15, 7.4D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171318 1 Kr px 12 -1.012053 1 Kr px + 16 -0.489391 1 Kr py 13 0.422848 1 Kr py + 9 -0.331033 1 Kr px + + Vector 22 Occ=0.000000D+00 E= 3.096860D-01 + MO Center= -1.5D-14, -1.5D-14, -1.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.523312 1 Kr s 4 1.904509 1 Kr s + 24 -0.696285 1 Kr dxx 27 -0.696285 1 Kr dyy + 29 -0.696285 1 Kr dzz 3 -0.307778 1 Kr s + 2 0.193351 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.035940D-01 + MO Center= -2.4D-17, 2.1D-16, 2.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.901288 1 Kr dzz 27 0.847119 1 Kr dyy + 28 -0.213913 1 Kr dyz 23 0.199271 1 Kr dzz + 21 -0.187294 1 Kr dyy + + Vector 24 Occ=0.000000D+00 E= 5.035940D-01 + MO Center= 3.4D-16, 1.1D-16, 2.1D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.013395 1 Kr dxx 27 -0.543319 1 Kr dyy + 29 -0.470076 1 Kr dzz 18 -0.224057 1 Kr dxx + 28 0.151990 1 Kr dyz + + Vector 25 Occ=0.000000D+00 E= 5.035940D-01 + MO Center= -3.6D-16, 2.3D-16, -3.8D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.751944 1 Kr dxy 19 -0.387347 1 Kr dxy + 26 -0.198677 1 Kr dxz + + Vector 26 Occ=0.000000D+00 E= 5.035940D-01 + MO Center= 6.6D-17, -4.8D-17, -2.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.651048 1 Kr dxz 28 -0.590696 1 Kr dyz + 20 -0.365040 1 Kr dxz 25 0.194466 1 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 5.035940D-01 + MO Center= 8.4D-17, 1.4D-16, -7.5D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.642631 1 Kr dyz 26 0.588865 1 Kr dxz + 22 -0.363179 1 Kr dyz 27 0.151568 1 Kr dyy + + Vector 28 Occ=0.000000D+00 E= 1.800417D+00 + MO Center= 1.8D-16, 4.8D-17, 2.2D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.052363 1 Kr s 24 -1.976169 1 Kr dxx + 27 -1.976169 1 Kr dyy 29 -1.976169 1 Kr dzz + 3 -0.945173 1 Kr s 4 -0.508638 1 Kr s + 2 -0.159700 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 6.0s wall: 6.0s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 9 7 8 10 + overlap 1.000 1.000 0.831 0.932 0.897 1.000 0.934 0.926 0.992 0.861 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 17 16 18 19 20 + overlap 0.845 0.942 0.950 0.960 1.000 0.834 0.842 0.969 0.947 0.891 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 24 27 23 26 25 28 29 + overlap 0.923 1.000 0.869 0.809 0.715 0.979 0.985 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.42E-4 2.69E-4 3.42E-4 6.85E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.40E-2 6.10E-2 6.40E-2 6.55E-2 6.55E-2 6.55E-2 6.55E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.44 0.47 0.48 0.48 0.48 0.48 9.64E-2 0.0 0.0 0.0 +dft:xcrho 25 51 85 6.60E-2 7.87E-2 8.50E-2 7.53E-2 8.03E-2 8.36E-2 9.84E-4 0.0 0.0 0.0 +dft:tabcd 25 50 83 9.90E-2 0.11 0.11 0.11 0.11 0.12 1.39E-3 0.0 0.0 0.0 +dft:ebf 25 51 85 3.30E-2 3.72E-2 4.20E-2 3.32E-2 3.59E-2 3.85E-2 4.53E-4 0.0 0.0 0.0 +dft:excf 25 50 83 7.90E-2 8.92E-2 9.70E-2 8.51E-2 8.97E-2 9.23E-2 1.11E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 1.48E-3 1.49E-3 1.49E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.91E-5 4.42E-5 5.08E-5 1.02E-5 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.25E-3 1.25E-3 1.25E-3 1.25E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 4.06E-3 4.06E-3 4.06E-3 8.13E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.44 0.47 0.48 0.48 0.48 0.48 9.68E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 6.00E-3 6.00E-3 6.00E-3 3.08E-3 3.16E-3 3.20E-3 4.20E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.75E-3 8.00E-3 7.46E-3 7.47E-3 7.48E-3 7.48E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.51 0.55 0.56 0.57 0.57 0.57 0.57 0.0 0.0 0.0 +dft:total 1 1 1 0.52 0.56 0.58 0.58 0.58 0.58 0.58 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.28D+02 + with a timing overhead of 1.64D-04s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.269288 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F T 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F T T F 0.000000 1.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 T T F F F 1.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -23685,12 +38615,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.269 + Becke 1997-3 Exchange Functional 1.000 + Becke 1997-3 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -23702,7 +38634,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23717,7 +38649,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -23726,18 +38658,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.26928800 Hartree-Fock Exchange - 1.00000000 B97-3 (TW Keal, DJ Tozer, J.Chem.Phys. 123, 121103 (2005) doi:10.1063/1.2061227) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -23746,208 +38672,522 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 36.3 + Time prior to 1st pass: 36.3 - Time after variat. SCF: 373.3 - Time prior to 1st pass: 373.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.0060268883 -2.75D+03 6.75D-03 3.99D-01 374.4 - d= 0,ls=0.0,diis 2 -2753.0085819631 -2.56D-03 1.29D-03 2.73D-04 375.5 - d= 0,ls=0.0,diis 3 -2753.0086186175 -3.67D-05 4.18D-04 7.34D-05 376.5 - d= 0,ls=0.0,diis 4 -2753.0086289096 -1.03D-05 2.75D-05 6.52D-07 377.6 - d= 0,ls=0.0,diis 5 -2753.0086289619 -5.23D-08 1.29D-06 8.64D-10 378.6 + d= 0,ls=0.0,diis 1 -2753.0060266419 -2.75D+03 3.38D-03 9.98D-02 36.4 + 3.38D-03 9.98D-02 + d= 0,ls=0.0,diis 2 -2753.0085817292 -2.56D-03 6.43D-04 6.82D-05 36.5 + 6.43D-04 6.82D-05 + d= 0,ls=0.0,diis 3 -2753.0086186189 -3.69D-05 2.09D-04 1.83D-05 36.6 + 2.09D-04 1.83D-05 + d= 0,ls=0.0,diis 4 -2753.0086289088 -1.03D-05 1.38D-05 1.63D-07 36.7 + 1.38D-05 1.63D-07 + d= 0,ls=0.0,diis 5 -2753.0086289612 -5.24D-08 6.46D-07 2.17D-10 36.8 + 6.46D-07 2.17D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.008628961944 - One electron energy = -3827.890319251433 - Coulomb energy = 1170.037723328877 - Exchange-Corr. energy = -95.156033039388 + Total DFT energy = -2753.008628961192 + One electron energy = -3827.890319024697 + Coulomb energy = 1170.037723093092 + Exchange-Corr. energy = -95.156033029587 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987413 - Total iterative time = 5.3s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.481982D+00 - MO Center= -6.8D-17, 9.0D-17, 1.5D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.481982D+00 + MO Center= 2.2D-16, -5.4D-16, -3.4D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.892175 1 Kr px 10 -0.612282 1 Kr py - 6 -0.368185 1 Kr px 7 0.252678 1 Kr py - - Vector 9 Occ=2.000000D+00 E=-7.481982D+00 - MO Center= 5.1D-17, 6.5D-17, 7.6D-17, r^2= 9.7D-02 + 10 1.080210 1 Kr py 7 -0.445784 1 Kr py + 11 -0.154295 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.481982D+00 + MO Center= -1.7D-16, 1.8D-16, -2.9D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.881001 1 Kr py 9 0.627399 1 Kr px - 7 -0.363574 1 Kr py 6 -0.258917 1 Kr px - - Vector 10 Occ=2.000000D+00 E=-3.310067D+00 - MO Center= 2.5D-17, 9.0D-19, -6.8D-17, r^2= 1.1D-01 + 11 0.909574 1 Kr pz 9 -0.588438 1 Kr px + 8 -0.375365 1 Kr pz 6 0.242838 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.310067D+00 + MO Center= 1.7D-16, 1.1D-18, 8.5D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.674296 1 Kr dxz 19 -0.301732 1 Kr dxy - 22 -0.264042 1 Kr dyz - - Vector 11 Occ=2.000000D+00 E=-3.310067D+00 - MO Center= -5.2D-18, 1.7D-17, -9.6D-17, r^2= 1.1D-01 + 23 0.938503 1 Kr dzz 18 -0.747528 1 Kr dxx + 21 -0.190975 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.310067D+00 + MO Center= 2.3D-16, 2.4D-16, -1.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.695215 1 Kr dyz 20 0.284395 1 Kr dxz - - Vector 12 Occ=2.000000D+00 E=-3.310067D+00 - MO Center= -2.5D-17, -1.5D-17, -1.6D-18, r^2= 1.1D-01 + 21 0.871584 1 Kr dyy 22 -0.660140 1 Kr dyz + 18 -0.603581 1 Kr dxx 19 -0.288609 1 Kr dxy + 23 -0.268004 1 Kr dzz 20 0.232469 1 Kr dxz + + Vector 12 Occ=1.000000D+00 E=-3.310067D+00 + MO Center= 7.5D-17, -1.2D-16, 8.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.692703 1 Kr dxy 20 0.283078 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.310067D+00 - MO Center= -1.4D-17, 1.6D-18, -8.7D-18, r^2= 1.1D-01 + 22 1.401994 1 Kr dyz 19 0.569843 1 Kr dxy + 21 0.436484 1 Kr dyy 20 -0.314115 1 Kr dxz + 18 -0.250574 1 Kr dxx 23 -0.185910 1 Kr dzz + + Vector 13 Occ=1.000000D+00 E=-3.310067D+00 + MO Center= 8.2D-18, 9.2D-19, 2.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.904830 1 Kr dxx 23 -0.808146 1 Kr dzz - - Vector 14 Occ=2.000000D+00 E=-3.310067D+00 - MO Center= 4.0D-18, -3.4D-17, 1.4D-18, r^2= 1.1D-01 + 20 1.676613 1 Kr dxz 22 0.342603 1 Kr dyz + 19 0.175637 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.310067D+00 + MO Center= -1.5D-16, -6.1D-17, 6.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.989350 1 Kr dyy 23 -0.578462 1 Kr dzz - 18 -0.410888 1 Kr dxx - - Vector 15 Occ=2.000000D+00 E=-9.151373D-01 - MO Center= 6.0D-16, -1.7D-15, 6.0D-16, r^2= 8.3D-01 + 19 1.589098 1 Kr dxy 22 -0.658801 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-9.151373D-01 + MO Center= 5.3D-16, 1.3D-17, 1.3D-17, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.668338 1 Kr s 3 0.472083 1 Kr s 5 -0.437805 1 Kr s 2 0.172023 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.985854D-01 - MO Center= -1.6D-16, 6.1D-16, 7.8D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.985854D-01 + MO Center= -3.8D-16, 6.7D-16, -9.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.853419 1 Kr py 10 0.396759 1 Kr py - 16 0.256656 1 Kr py 14 0.232146 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-3.985854D-01 - MO Center= 7.2D-17, -4.9D-16, -1.1D-15, r^2= 1.2D+00 + 13 0.628621 1 Kr py 14 -0.590631 1 Kr pz + 10 0.292249 1 Kr py 11 -0.274588 1 Kr pz + 12 0.199875 1 Kr px 16 0.189050 1 Kr py + 17 -0.177626 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-3.985854D-01 + MO Center= -1.1D-16, 4.4D-16, -3.9D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.829395 1 Kr pz 11 0.385590 1 Kr pz - 17 0.249431 1 Kr pz 13 -0.235472 1 Kr py - 12 -0.201535 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-3.985854D-01 - MO Center= -4.3D-16, -2.6D-16, 2.5D-16, r^2= 1.2D+00 + 12 0.772072 1 Kr px 13 -0.400712 1 Kr py + 9 0.358940 1 Kr px 15 0.232192 1 Kr px + 10 -0.186293 1 Kr py 14 -0.165209 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.985854D-01 + MO Center= 1.4D-16, 2.5D-16, 2.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.861162 1 Kr px 9 0.400358 1 Kr px - 15 0.258984 1 Kr px 14 0.205357 1 Kr pz - + 14 0.638608 1 Kr pz 13 0.477729 1 Kr py + 12 0.384596 1 Kr px 11 0.296892 1 Kr pz + 10 0.222099 1 Kr py 17 0.192054 1 Kr pz + 9 0.178801 1 Kr px + Vector 19 Occ=0.000000D+00 E= 3.117406D-01 - MO Center= 1.0D-13, -3.7D-13, 7.0D-13, r^2= 2.8D+00 + MO Center= 1.0D-13, 1.1D-13, 2.3D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.567241 1 Kr s 4 1.900590 1 Kr s 24 -0.718508 1 Kr dxx 27 -0.718508 1 Kr dyy 29 -0.718508 1 Kr dzz 3 -0.315868 1 Kr s 2 0.191983 1 Kr s - + Vector 20 Occ=0.000000D+00 E= 3.137480D-01 - MO Center= 1.0D-14, 3.7D-13, -2.5D-16, r^2= 3.6D+00 + MO Center= 1.8D-14, -2.6D-14, -2.0D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.271721 1 Kr py 13 -1.103571 1 Kr py - 10 -0.361943 1 Kr py - + 16 0.885560 1 Kr py 13 -0.768469 1 Kr py + 17 0.686126 1 Kr pz 15 -0.602905 1 Kr px + 14 -0.595405 1 Kr pz 12 0.523188 1 Kr px + 10 -0.252038 1 Kr py 11 -0.195277 1 Kr pz + 9 0.171592 1 Kr px + Vector 21 Occ=0.000000D+00 E= 3.137480D-01 - MO Center= -1.9D-13, 5.3D-15, -2.2D-14, r^2= 3.6D+00 + MO Center= 3.0D-15, -8.3D-15, 1.3D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.262790 1 Kr px 12 -1.095821 1 Kr px - 9 -0.359401 1 Kr px 17 0.150523 1 Kr pz - + 17 1.062078 1 Kr pz 14 -0.921647 1 Kr pz + 16 -0.656074 1 Kr py 13 0.569326 1 Kr py + 11 -0.302276 1 Kr pz 15 0.245026 1 Kr px + 12 -0.212628 1 Kr px 10 0.186724 1 Kr py + Vector 22 Occ=0.000000D+00 E= 3.137480D-01 - MO Center= 8.0D-14, -2.2D-15, -6.7D-13, r^2= 3.6D+00 + MO Center= -1.2D-13, -7.2D-14, -1.6D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.263259 1 Kr pz 14 -1.096227 1 Kr pz - 11 -0.359534 1 Kr pz 15 -0.150455 1 Kr px - + 15 1.093137 1 Kr px 12 -0.948599 1 Kr px + 16 0.635477 1 Kr py 13 -0.551453 1 Kr py + 9 -0.311116 1 Kr px 10 -0.180862 1 Kr py + Vector 23 Occ=0.000000D+00 E= 5.156489D-01 - MO Center= 4.8D-16, -9.9D-18, -8.7D-16, r^2= 1.2D+00 + MO Center= 2.2D-17, 2.1D-17, -2.1D-18, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.764486 1 Kr dxz 20 -0.391969 1 Kr dxz - + 27 -0.895948 1 Kr dyy 24 0.868264 1 Kr dxx + 21 0.199029 1 Kr dyy 18 -0.192879 1 Kr dxx + Vector 24 Occ=0.000000D+00 E= 5.156489D-01 - MO Center= -1.3D-16, 7.2D-16, -3.9D-16, r^2= 1.2D+00 + MO Center= -9.2D-17, -2.2D-16, -3.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.940139 1 Kr dyy 29 -0.539543 1 Kr dzz - 25 -0.471406 1 Kr dxy 28 -0.470660 1 Kr dyz - 24 -0.400596 1 Kr dxx 21 -0.208846 1 Kr dyy - + 29 1.018700 1 Kr dzz 24 -0.533277 1 Kr dxx + 27 -0.485423 1 Kr dyy 23 -0.226298 1 Kr dzz + Vector 25 Occ=0.000000D+00 E= 5.156489D-01 - MO Center= -5.6D-16, 5.9D-16, 3.1D-16, r^2= 1.2D+00 + MO Center= -5.5D-16, -6.9D-16, -1.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.559421 1 Kr dxy 28 -0.796471 1 Kr dyz - 19 -0.346415 1 Kr dxy 22 0.176931 1 Kr dyz - + 28 1.404998 1 Kr dyz 26 1.042783 1 Kr dxz + 22 -0.312111 1 Kr dyz 20 -0.231648 1 Kr dxz + 25 0.231787 1 Kr dxy + Vector 26 Occ=0.000000D+00 E= 5.156489D-01 - MO Center= -1.2D-16, 1.3D-16, -2.3D-16, r^2= 1.2D+00 + MO Center= 2.8D-16, -2.4D-16, -1.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.501000 1 Kr dyz 25 0.675952 1 Kr dxy - 27 0.354884 1 Kr dyy 22 -0.333438 1 Kr dyz - 29 -0.260077 1 Kr dzz 19 -0.150158 1 Kr dxy - + 26 1.374067 1 Kr dxz 28 -0.917542 1 Kr dyz + 25 -0.620912 1 Kr dxy 20 -0.305240 1 Kr dxz + 22 0.203826 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 5.156489D-01 - MO Center= -3.4D-16, -1.6D-17, -3.2D-16, r^2= 1.2D+00 + MO Center= -1.6D-16, -6.1D-17, -3.4D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.931511 1 Kr dxx 29 -0.819748 1 Kr dzz - 18 -0.206929 1 Kr dxx 23 0.182102 1 Kr dzz - + 25 1.635974 1 Kr dxy 28 -0.547170 1 Kr dyz + 26 0.374091 1 Kr dxz 19 -0.363421 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 1.827810D+00 - MO Center= 2.8D-16, -8.9D-18, -3.3D-16, r^2= 1.7D+00 + MO Center= 1.6D-16, -1.2D-16, -4.1D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.014305 1 Kr s 24 -1.968252 1 Kr dxx 27 -1.968252 1 Kr dyy 29 -1.968252 1 Kr dzz 3 -0.943431 1 Kr s 4 -0.532466 1 Kr s 2 -0.162613 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.481982D+00 + MO Center= 3.0D-16, -1.2D-16, 5.7D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.827075 1 Kr px 11 0.571579 1 Kr pz + 10 0.424157 1 Kr py 6 -0.341319 1 Kr px + 8 -0.235881 1 Kr pz 7 -0.175042 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.481982D+00 + MO Center= -1.7D-17, -1.2D-16, 4.3D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.810281 1 Kr py 11 -0.725748 1 Kr pz + 7 -0.334389 1 Kr py 8 0.299504 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.310067D+00 + MO Center= -1.6D-16, 1.7D-18, -7.0D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.892361 1 Kr dxx 23 -0.811432 1 Kr dzz + 20 -0.196992 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.310067D+00 + MO Center= -9.1D-17, 2.1D-17, -9.0D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.869838 1 Kr dyy 20 -0.786264 1 Kr dxz + 23 -0.449965 1 Kr dzz 18 -0.419873 1 Kr dxx + 19 -0.266914 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.310067D+00 + MO Center= -3.9D-17, -4.6D-17, 7.3D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.553916 1 Kr dyz 19 -0.609650 1 Kr dxy + 20 0.420238 1 Kr dxz + + Vector 13 Occ=1.000000D+00 E=-3.310067D+00 + MO Center= 7.4D-17, 9.6D-18, -2.4D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.426592 1 Kr dxz 21 0.471393 1 Kr dyy + 19 0.367302 1 Kr dxy 23 -0.356685 1 Kr dzz + 22 -0.263531 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.310067D+00 + MO Center= 8.4D-18, -1.2D-16, 2.2D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.544949 1 Kr dxy 22 0.687590 1 Kr dyz + 20 -0.309725 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-9.151373D-01 + MO Center= 3.8D-16, 2.5D-16, -1.0D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.668338 1 Kr s 3 0.472083 1 Kr s + 5 -0.437805 1 Kr s 2 0.172023 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.985854D-01 + MO Center= -1.8D-16, 1.0D-16, -2.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.775417 1 Kr pz 12 0.391693 1 Kr px + 11 0.360495 1 Kr pz 17 0.233198 1 Kr pz + 9 0.182100 1 Kr px 13 0.171071 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-3.985854D-01 + MO Center= -1.2D-16, 4.5D-17, 2.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.791537 1 Kr px 14 -0.396482 1 Kr pz + 9 0.367989 1 Kr px 15 0.238045 1 Kr px + 11 -0.184327 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.985854D-01 + MO Center= 3.0D-16, -4.4D-16, -1.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.868598 1 Kr py 10 0.403816 1 Kr py + 16 0.261221 1 Kr py 14 -0.159657 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 3.117406D-01 + MO Center= 1.7D-13, 3.1D-13, -6.6D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.567241 1 Kr s 4 1.900590 1 Kr s + 24 -0.718508 1 Kr dxx 27 -0.718508 1 Kr dyy + 29 -0.718508 1 Kr dzz 3 -0.315868 1 Kr s + 2 0.191983 1 Kr s + + Vector 20 Occ=0.000000D+00 E= 3.137480D-01 + MO Center= 1.7D-14, -3.0D-13, 3.1D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.270089 1 Kr py 13 -1.102155 1 Kr py + 10 -0.361478 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 3.137480D-01 + MO Center= -2.3D-14, -3.0D-16, 9.9D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.240356 1 Kr pz 14 -1.076353 1 Kr pz + 11 -0.353016 1 Kr pz 15 -0.282827 1 Kr px + 12 0.245431 1 Kr px + + Vector 22 Occ=0.000000D+00 E= 3.137480D-01 + MO Center= -1.6D-13, -9.7D-15, -3.7D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.238279 1 Kr px 12 -1.074550 1 Kr px + 9 -0.352425 1 Kr px 17 0.282483 1 Kr pz + 14 -0.245132 1 Kr pz + + Vector 23 Occ=0.000000D+00 E= 5.156489D-01 + MO Center= 1.8D-17, 2.1D-16, 4.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.741436 1 Kr dyz 22 -0.386849 1 Kr dyz + 25 0.194528 1 Kr dxy + + Vector 24 Occ=0.000000D+00 E= 5.156489D-01 + MO Center= -5.7D-17, 3.0D-16, -2.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.013728 1 Kr dxx 29 -0.568055 1 Kr dzz + 27 -0.445673 1 Kr dyy 18 -0.225193 1 Kr dxx + + Vector 25 Occ=0.000000D+00 E= 5.156489D-01 + MO Center= -1.7D-16, 3.6D-19, 4.0D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.696468 1 Kr dxy 26 -0.387086 1 Kr dxz + 19 -0.376860 1 Kr dxy 28 -0.195432 1 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 5.156489D-01 + MO Center= 1.3D-16, -9.5D-16, -2.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.902459 1 Kr dyy 29 -0.838060 1 Kr dzz + 25 -0.233155 1 Kr dxy 21 -0.200475 1 Kr dyy + 23 0.186170 1 Kr dzz + + Vector 27 Occ=0.000000D+00 E= 5.156489D-01 + MO Center= -1.6D-16, -9.2D-18, -9.0D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.720577 1 Kr dxz 20 -0.382215 1 Kr dxz + 25 0.381939 1 Kr dxy + + Vector 28 Occ=0.000000D+00 E= 1.827810D+00 + MO Center= 6.7D-17, -1.3D-16, 3.3D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.014305 1 Kr s 24 -1.968252 1 Kr dxx + 27 -1.968252 1 Kr dyy 29 -1.968252 1 Kr dzz + 3 -0.943431 1 Kr s 4 -0.532466 1 Kr s + 2 -0.162613 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 6.0s wall: 6.0s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 9 7 10 + overlap 1.000 1.000 0.927 0.885 0.957 1.000 0.947 0.829 0.858 0.951 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 14 13 14 15 18 17 16 19 20 + overlap 0.713 0.677 0.781 0.680 1.000 0.801 0.871 0.928 1.000 0.716 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 24 26 23 27 25 28 29 + overlap 0.772 0.890 0.810 0.808 0.818 0.712 0.879 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.45E-4 2.49E-4 2.50E-4 5.00E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.17E-2 6.40E-2 6.43E-2 6.43E-2 6.43E-2 6.43E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.50 0.50 0.51 0.51 0.51 0.51 0.10 0.0 0.0 0.0 +dft:xcrho 40 50 60 7.60E-2 8.05E-2 8.60E-2 7.70E-2 7.99E-2 8.29E-2 1.38E-3 0.0 0.0 0.0 +dft:tabcd 40 50 60 0.11 0.11 0.11 0.11 0.11 0.11 1.89E-3 0.0 0.0 0.0 +dft:ebf 40 50 60 3.30E-2 3.47E-2 3.60E-2 3.46E-2 3.53E-2 3.68E-2 6.13E-4 0.0 0.0 0.0 +dft:excf 40 50 60 0.12 0.13 0.14 0.12 0.13 0.13 2.22E-3 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.50E-3 3.00E-3 1.48E-3 1.48E-3 1.49E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.90E-5 4.22E-5 8.44E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 1.21E-3 1.22E-3 1.22E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.25E-3 4.00E-3 4.12E-3 4.12E-3 4.12E-3 8.24E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.50 0.50 0.51 0.51 0.51 0.51 0.10 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.75E-3 2.00E-3 3.05E-3 3.13E-3 3.17E-3 4.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.25E-3 8.00E-3 7.71E-3 7.73E-3 7.73E-3 7.73E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.58 0.58 0.59 0.59 0.59 0.59 0.59 0.0 0.0 0.0 +dft:total 1 1 1 0.59 0.59 0.60 0.61 0.61 0.61 0.61 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.63D-04s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F T 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F T T F 0.000000 1.000000 + 40 F F F F F 0.000000 0.000000 + 41 T T F F F 1.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -23965,12 +39205,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.000 + Becke 1997-D Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -23982,7 +39223,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23997,7 +39238,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -24006,17 +39247,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 B97-D (S Grimme, J.Comp.Chem. 27, 1787 (2006) doi:10.1002/jcc.20495) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -24025,221 +39261,530 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 36.9 + Time prior to 1st pass: 36.9 - Time after variat. SCF: 379.3 - Time prior to 1st pass: 379.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2754.6728035552 -2.75D+03 1.16D-02 1.30D+00 380.2 - d= 0,ls=0.0,diis 2 -2754.6771643500 -4.36D-03 7.17D-03 6.02D-03 381.2 - d= 0,ls=0.0,diis 3 -2754.6775595457 -3.95D-04 3.01D-03 4.30D-03 382.1 - d= 0,ls=0.0,diis 4 -2754.6781844417 -6.25D-04 9.04D-05 2.51D-06 383.1 - d= 0,ls=0.0,diis 5 -2754.6781849191 -4.77D-07 1.16D-06 3.50D-10 384.0 + d= 0,ls=0.0,diis 1 -2754.6728033583 -2.75D+03 5.79D-03 3.25D-01 37.0 + 5.79D-03 3.25D-01 + d= 0,ls=0.0,diis 2 -2754.6771641586 -4.36D-03 3.59D-03 1.51D-03 37.1 + 3.59D-03 1.51D-03 + d= 0,ls=0.0,diis 3 -2754.6775595542 -3.95D-04 1.51D-03 1.08D-03 37.2 + 1.51D-03 1.08D-03 + d= 0,ls=0.0,diis 4 -2754.6781844407 -6.25D-04 4.52D-05 6.27D-07 37.3 + 4.52D-05 6.27D-07 + d= 0,ls=0.0,diis 5 -2754.6781849179 -4.77D-07 5.80D-07 8.74D-11 37.3 + 5.80D-07 8.74D-11 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -2754.678184919112 - One electron energy = -3828.854092599086 - Coulomb energy = 1171.039449054472 - Exchange-Corr. energy = -96.863541374499 + Total DFT energy = -2754.678184917927 + One electron energy = -3828.854092278746 + Coulomb energy = 1171.039448721156 + Exchange-Corr. energy = -96.863541360337 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999988071 - Total iterative time = 4.8s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.213215D+00 - MO Center= 4.1D-17, 3.6D-16, 3.4D-18, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.213215D+00 + MO Center= -2.2D-16, 5.8D-17, 1.6D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.904369 1 Kr px 10 -0.605013 1 Kr py - 6 -0.372433 1 Kr px 7 0.249154 1 Kr py - - Vector 9 Occ=2.000000D+00 E=-7.213215D+00 - MO Center= 1.3D-16, 1.8D-16, 1.0D-16, r^2= 9.7D-02 + 11 1.034931 1 Kr pz 8 -0.426201 1 Kr pz + 9 0.343639 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.213215D+00 + MO Center= -1.1D-16, 9.8D-17, -5.0D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.907947 1 Kr py 9 0.598395 1 Kr px - 7 -0.373907 1 Kr py 6 -0.246428 1 Kr px - - Vector 10 Occ=2.000000D+00 E=-3.170469D+00 - MO Center= 9.4D-18, -1.1D-18, 1.7D-18, r^2= 1.1D-01 + 10 0.818597 1 Kr py 9 -0.673300 1 Kr px + 7 -0.337111 1 Kr py 6 0.277276 1 Kr px + 11 0.260640 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.170469D+00 + MO Center= 1.3D-16, 3.5D-17, -6.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.703155 1 Kr dxz 22 0.200094 1 Kr dyz - 19 -0.158000 1 Kr dxy - - Vector 11 Occ=2.000000D+00 E=-3.170469D+00 - MO Center= 2.0D-17, -6.8D-17, 2.7D-17, r^2= 1.1D-01 + 18 0.986881 1 Kr dxx 23 -0.586229 1 Kr dzz + 21 -0.400652 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.170469D+00 + MO Center= -5.0D-18, -2.1D-17, -7.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.391581 1 Kr dyz 19 1.012440 1 Kr dxy - - Vector 12 Occ=2.000000D+00 E=-3.170469D+00 - MO Center= -2.3D-17, -1.0D-16, -1.2D-17, r^2= 1.1D-01 + 22 -0.778486 1 Kr dyz 21 0.746300 1 Kr dyy + 23 -0.668089 1 Kr dzz 19 -0.427931 1 Kr dxy + 20 0.398385 1 Kr dxz + + Vector 12 Occ=1.000000D+00 E=-3.170469D+00 + MO Center= 3.2D-17, -4.9D-19, -5.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.384446 1 Kr dxy 22 -0.994842 1 Kr dyz - 20 0.245418 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.170469D+00 - MO Center= -1.0D-16, -1.4D-16, 2.0D-17, r^2= 1.1D-01 + 20 1.504559 1 Kr dxz 22 -0.486549 1 Kr dyz + 21 -0.377217 1 Kr dyy 23 0.285182 1 Kr dzz + + Vector 13 Occ=1.000000D+00 E=-3.170469D+00 + MO Center= 3.8D-17, 5.4D-17, 2.5D-19, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.936969 1 Kr dyy 18 -0.756936 1 Kr dxx - 23 -0.180033 1 Kr dzz - - Vector 14 Occ=2.000000D+00 E=-3.170469D+00 - MO Center= -1.2D-16, -2.6D-17, -1.2D-16, r^2= 1.1D-01 + 22 1.242848 1 Kr dyz 20 0.689555 1 Kr dxz + 19 0.681967 1 Kr dxy 21 0.355583 1 Kr dyy + 23 -0.337613 1 Kr dzz + + Vector 14 Occ=1.000000D+00 E=-3.170469D+00 + MO Center= 6.1D-18, -1.0D-17, 1.3D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.977827 1 Kr dzz 18 -0.644696 1 Kr dxx - 21 -0.333131 1 Kr dyy - - Vector 15 Occ=2.000000D+00 E=-8.180043D-01 - MO Center= 1.2D-15, 5.6D-17, -4.7D-16, r^2= 8.2D-01 + 19 1.521496 1 Kr dxy 22 -0.761004 1 Kr dyz + 20 -0.244867 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-8.180043D-01 + MO Center= -1.6D-15, 5.5D-16, 1.1D-15, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.687085 1 Kr s 3 0.483585 1 Kr s 5 -0.447790 1 Kr s 2 0.175033 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.411163D-01 - MO Center= 3.3D-16, -7.5D-16, -3.6D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.411163D-01 + MO Center= -1.6D-16, 7.0D-16, 1.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.700621 1 Kr pz 12 -0.515318 1 Kr px - 11 0.324653 1 Kr pz 9 -0.238788 1 Kr px - 17 0.203716 1 Kr pz 13 0.195922 1 Kr py - - Vector 17 Occ=2.000000D+00 E=-3.411163D-01 - MO Center= -8.7D-16, 9.6D-16, -1.0D-15, r^2= 1.2D+00 + 12 0.659123 1 Kr px 13 0.509296 1 Kr py + 14 -0.317779 1 Kr pz 9 0.305424 1 Kr px + 10 0.235997 1 Kr py 15 0.191649 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.411163D-01 + MO Center= -4.8D-16, 2.3D-16, -2.7D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.643465 1 Kr py 14 -0.472149 1 Kr pz - 12 -0.397286 1 Kr px 10 0.298168 1 Kr py - 11 -0.218784 1 Kr pz 16 0.187097 1 Kr py - 9 -0.184094 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-3.411163D-01 - MO Center= 7.3D-16, 7.5D-16, 7.7D-16, r^2= 1.2D+00 + 14 0.816907 1 Kr pz 11 0.378538 1 Kr pz + 13 0.328394 1 Kr py 17 0.237527 1 Kr pz + 10 0.152171 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-3.411163D-01 + MO Center= 4.7D-16, -7.4D-16, 1.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.609441 1 Kr px 13 0.585129 1 Kr py - 14 0.284629 1 Kr pz 9 0.282403 1 Kr px - 10 0.271137 1 Kr py 15 0.177204 1 Kr px - 16 0.170135 1 Kr py - + 13 0.653899 1 Kr py 12 -0.583726 1 Kr px + 10 0.303003 1 Kr py 9 -0.270487 1 Kr px + 16 0.190130 1 Kr py 15 -0.169727 1 Kr px + 14 -0.162753 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 2.695152D-01 - MO Center= -1.2D-13, 2.7D-14, -1.7D-14, r^2= 3.6D+00 + MO Center= -7.1D-15, -1.3D-15, -3.6D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.228857 1 Kr px 12 -1.060402 1 Kr px - 9 -0.346824 1 Kr px 16 -0.298046 1 Kr py - 13 0.257189 1 Kr py 17 0.152529 1 Kr pz - + 15 1.253235 1 Kr px 12 -1.081439 1 Kr px + 9 -0.353704 1 Kr px 16 0.226960 1 Kr py + 13 -0.195847 1 Kr py + Vector 20 Occ=0.000000D+00 E= 2.695152D-01 - MO Center= -1.6D-14, -6.1D-14, 1.3D-14, r^2= 3.6D+00 + MO Center= 3.7D-15, -2.0D-14, -1.6D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.210269 1 Kr py 13 -1.044362 1 Kr py - 10 -0.341578 1 Kr py 15 0.322268 1 Kr px - 12 -0.278091 1 Kr px 17 -0.231470 1 Kr pz - 14 0.199739 1 Kr pz - + 16 1.249485 1 Kr py 13 -1.078202 1 Kr py + 10 -0.352646 1 Kr py 15 -0.226958 1 Kr px + 12 0.195846 1 Kr px + Vector 21 Occ=0.000000D+00 E= 2.695152D-01 - MO Center= 2.6D-14, -7.0D-14, -3.3D-13, r^2= 3.6D+00 + MO Center= -7.6D-16, 9.1D-15, -1.3D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.243118 1 Kr pz 14 -1.072708 1 Kr pz - 11 -0.350849 1 Kr pz 16 0.261923 1 Kr py - 13 -0.226018 1 Kr py - + 17 1.269900 1 Kr pz 14 -1.095819 1 Kr pz + 11 -0.358408 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 2.744494D-01 - MO Center= 1.1D-13, 1.0D-13, 3.4D-13, r^2= 2.7D+00 + MO Center= 5.1D-15, 1.1D-14, 1.3D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.480670 1 Kr s 4 1.907074 1 Kr s 24 -0.674477 1 Kr dxx 27 -0.674477 1 Kr dyy 29 -0.674477 1 Kr dzz 3 -0.300373 1 Kr s 2 0.194825 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.598235D-01 - MO Center= -1.8D-15, -8.2D-16, 1.7D-15, r^2= 1.2D+00 + MO Center= 6.7D-17, -3.9D-16, 1.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.724760 1 Kr dxz 20 -0.380613 1 Kr dxz - 27 0.195723 1 Kr dyy - + 25 1.315878 1 Kr dxy 28 0.920456 1 Kr dyz + 27 0.368016 1 Kr dyy 26 -0.307918 1 Kr dxz + 19 -0.290382 1 Kr dxy 29 -0.279456 1 Kr dzz + 22 -0.203122 1 Kr dyz + Vector 24 Occ=0.000000D+00 E= 4.598235D-01 - MO Center= -2.3D-15, -9.2D-16, -5.5D-17, r^2= 1.2D+00 + MO Center= -1.5D-17, 3.6D-17, -9.9D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.634544 1 Kr dxy 19 -0.360704 1 Kr dxy - 27 0.320799 1 Kr dyy 28 0.298949 1 Kr dyz - 29 -0.266637 1 Kr dzz - + 28 0.984149 1 Kr dyz 29 0.745497 1 Kr dzz + 27 -0.715552 1 Kr dyy 22 -0.217178 1 Kr dyz + 23 -0.164513 1 Kr dzz 21 0.157905 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 4.598235D-01 - MO Center= -1.7D-16, 7.4D-16, 5.9D-16, r^2= 1.2D+00 + MO Center= 9.1D-16, -4.3D-17, -1.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.697820 1 Kr dyz 25 -0.400759 1 Kr dxy - 22 -0.374668 1 Kr dyz 29 -0.150231 1 Kr dzz - + 24 0.959505 1 Kr dxx 29 -0.606367 1 Kr dzz + 28 0.452702 1 Kr dyz 27 -0.353138 1 Kr dyy + 26 0.215581 1 Kr dxz 18 -0.211740 1 Kr dxx + 25 -0.197092 1 Kr dxy + Vector 26 Occ=0.000000D+00 E= 4.598235D-01 - MO Center= -4.1D-16, -5.9D-16, -4.4D-16, r^2= 1.2D+00 + MO Center= 6.3D-17, -2.3D-16, -2.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.010581 1 Kr dxx 27 -0.517021 1 Kr dyy - 29 -0.493560 1 Kr dzz 18 -0.223011 1 Kr dxx - 26 0.193617 1 Kr dxz - + 25 1.085990 1 Kr dxy 26 0.945929 1 Kr dxz + 28 -0.842892 1 Kr dyz 27 -0.332199 1 Kr dyy + 19 -0.239652 1 Kr dxy 20 -0.208744 1 Kr dxz + 22 0.186006 1 Kr dyz 24 0.178795 1 Kr dxx + 29 0.153405 1 Kr dzz + Vector 27 Occ=0.000000D+00 E= 4.598235D-01 - MO Center= -5.3D-16, 1.5D-15, -4.9D-16, r^2= 1.2D+00 + MO Center= 4.6D-16, 6.2D-16, -1.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.832542 1 Kr dzz 27 0.786143 1 Kr dyy - 25 -0.502842 1 Kr dxy 28 -0.366852 1 Kr dyz - 26 -0.319854 1 Kr dxz 23 0.183722 1 Kr dzz - 21 -0.173483 1 Kr dyy - + 26 1.439420 1 Kr dxz 28 0.620597 1 Kr dyz + 25 -0.405565 1 Kr dxy 27 0.395305 1 Kr dyy + 20 -0.317645 1 Kr dxz 24 -0.278247 1 Kr dxx + Vector 28 Occ=0.000000D+00 E= 1.724451D+00 - MO Center= 6.3D-16, 4.8D-16, 5.4D-16, r^2= 1.8D+00 + MO Center= -2.1D-16, 4.5D-17, 4.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.087656 1 Kr s 24 -1.983387 1 Kr dxx 27 -1.983387 1 Kr dyy 29 -1.983387 1 Kr dzz 3 -0.948833 1 Kr s 4 -0.483233 1 Kr s 2 -0.156866 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.213215D+00 + MO Center= 6.0D-17, 6.3D-17, -7.2D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.873701 1 Kr px 11 -0.549483 1 Kr pz + 6 -0.359804 1 Kr px 10 -0.355079 1 Kr py + 8 0.226286 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.213215D+00 + MO Center= -8.6D-17, -6.4D-17, -7.5D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.799359 1 Kr pz 9 0.649538 1 Kr px + 10 0.361238 1 Kr py 8 -0.329188 1 Kr pz + 6 -0.267490 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.170469D+00 + MO Center= 2.3D-17, 6.8D-18, 6.9D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.956174 1 Kr dzz 18 -0.527360 1 Kr dxx + 22 0.444446 1 Kr dyz 21 -0.428815 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.170469D+00 + MO Center= -1.2D-16, 1.7D-17, 2.8D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.236288 1 Kr dxy 20 -1.089075 1 Kr dxz + 21 -0.262310 1 Kr dyy 18 0.237335 1 Kr dxx + + Vector 12 Occ=1.000000D+00 E=-3.170469D+00 + MO Center= -8.7D-18, -1.4D-17, -2.6D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.581646 1 Kr dyz 19 0.328022 1 Kr dxy + 20 0.285667 1 Kr dxz 23 -0.271803 1 Kr dzz + 21 0.252399 1 Kr dyy + + Vector 13 Occ=1.000000D+00 E=-3.170469D+00 + MO Center= 1.1D-17, -2.9D-17, 8.9D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.800160 1 Kr dyy 18 0.788407 1 Kr dxx + 19 -0.563943 1 Kr dxy 22 0.339370 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.170469D+00 + MO Center= -1.3D-16, 1.5D-17, -2.0D-20, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.295187 1 Kr dxz 19 1.003981 1 Kr dxy + 22 -0.389487 1 Kr dyz 18 0.180305 1 Kr dxx + 21 -0.179608 1 Kr dyy + + Vector 15 Occ=1.000000D+00 E=-8.180043D-01 + MO Center= -1.8D-15, 1.0D-15, 9.0D-16, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.687085 1 Kr s 3 0.483585 1 Kr s + 5 -0.447790 1 Kr s 2 0.175033 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.411163D-01 + MO Center= 3.7D-16, -1.9D-16, -9.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.862901 1 Kr px 9 0.399851 1 Kr px + 15 0.250901 1 Kr px 13 -0.223928 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-3.411163D-01 + MO Center= 2.8D-16, -1.5D-15, 7.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.885698 1 Kr pz 11 0.410414 1 Kr pz + 17 0.257529 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.411163D-01 + MO Center= -2.4D-15, -9.1D-15, -1.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.857104 1 Kr py 10 0.397164 1 Kr py + 16 0.249215 1 Kr py 12 0.223382 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 2.695152D-01 + MO Center= 6.8D-14, 8.4D-15, 2.6D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.261486 1 Kr px 12 -1.088558 1 Kr px + 9 -0.356033 1 Kr px 16 0.166419 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 2.695152D-01 + MO Center= -1.3D-14, 8.9D-14, -5.8D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.261235 1 Kr py 13 -1.088342 1 Kr py + 10 -0.355962 1 Kr py 15 -0.163306 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.695152D-01 + MO Center= 4.8D-15, -5.3D-15, -1.1D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.270527 1 Kr pz 14 -1.096360 1 Kr pz + 11 -0.358585 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 2.744494D-01 + MO Center= -6.1D-14, -9.7D-14, 1.1D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.480670 1 Kr s 4 1.907074 1 Kr s + 24 -0.674477 1 Kr dxx 27 -0.674477 1 Kr dyy + 29 -0.674477 1 Kr dzz 3 -0.300373 1 Kr s + 2 0.194825 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.598235D-01 + MO Center= 1.1D-15, 1.5D-16, -7.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.322976 1 Kr dxy 26 -0.927853 1 Kr dxz + 28 -0.705588 1 Kr dyz 19 -0.291949 1 Kr dxy + 20 0.204755 1 Kr dxz 22 0.155706 1 Kr dyz + + Vector 24 Occ=0.000000D+00 E= 4.598235D-01 + MO Center= -6.6D-16, 4.2D-15, 2.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.929182 1 Kr dxx 27 -0.809498 1 Kr dyy + 26 -0.209867 1 Kr dxz 18 -0.205048 1 Kr dxx + 21 0.178637 1 Kr dyy + + Vector 25 Occ=0.000000D+00 E= 4.598235D-01 + MO Center= -3.0D-15, 1.3D-15, -5.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.913947 1 Kr dyz 25 0.859838 1 Kr dxy + 29 0.656679 1 Kr dzz 26 0.441723 1 Kr dxz + 27 -0.443355 1 Kr dyy 24 -0.213324 1 Kr dxx + 22 -0.201686 1 Kr dyz 19 -0.189745 1 Kr dxy + + Vector 26 Occ=0.000000D+00 E= 4.598235D-01 + MO Center= 3.4D-15, 7.5D-15, 3.4D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.123982 1 Kr dyz 29 -0.723775 1 Kr dzz + 25 0.513979 1 Kr dxy 27 0.425664 1 Kr dyy + 24 0.298111 1 Kr dxx 22 -0.248036 1 Kr dyz + 23 0.159720 1 Kr dzz + + Vector 27 Occ=0.000000D+00 E= 4.598235D-01 + MO Center= 3.5D-15, 1.1D-15, -5.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.419598 1 Kr dxz 28 -0.720995 1 Kr dyz + 25 0.596887 1 Kr dxy 20 -0.313271 1 Kr dxz + 29 -0.261057 1 Kr dzz 24 0.202146 1 Kr dxx + 22 0.159106 1 Kr dyz + + Vector 28 Occ=0.000000D+00 E= 1.724451D+00 + MO Center= -2.5D-16, 8.9D-17, 4.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.087656 1 Kr s 24 -1.983387 1 Kr dxx + 27 -1.983387 1 Kr dyy 29 -1.983387 1 Kr dzz + 3 -0.948833 1 Kr s 4 -0.483233 1 Kr s + 2 -0.156866 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.4s wall: 5.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 9 8 13 + overlap 1.000 1.000 0.979 0.932 0.929 1.000 0.732 0.868 0.858 0.742 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 14 12 11 15 18 17 16 19 20 + overlap 0.730 0.793 0.927 0.708 1.000 0.775 0.955 0.820 0.998 0.990 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 26 25 24 27 23 28 29 + overlap 0.991 1.000 0.766 0.836 0.792 0.819 0.724 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.38E-4 2.40E-4 2.41E-4 4.83E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.90E-2 6.22E-2 6.40E-2 6.43E-2 6.43E-2 6.43E-2 6.43E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.46 0.46 0.46 0.47 0.47 0.47 9.37E-2 0.0 0.0 0.0 +dft:xcrho 40 50 70 7.50E-2 7.95E-2 8.40E-2 7.77E-2 8.02E-2 8.32E-2 1.19E-3 0.0 0.0 0.0 +dft:tabcd 40 50 70 0.10 0.11 0.12 0.11 0.11 0.11 1.64E-3 0.0 0.0 0.0 +dft:ebf 40 50 70 3.40E-2 3.62E-2 4.00E-2 3.49E-2 3.53E-2 3.63E-2 5.19E-4 0.0 0.0 0.0 +dft:excf 40 50 70 8.60E-2 8.92E-2 9.20E-2 8.42E-2 8.70E-2 8.94E-2 1.28E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 1.50E-3 1.50E-3 1.51E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.91E-5 4.03E-5 4.29E-5 8.58E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 1.21E-3 1.22E-3 1.22E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 4.03E-3 4.03E-3 4.03E-3 8.06E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.46 0.46 0.46 0.47 0.47 0.47 9.39E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 3.05E-3 3.13E-3 3.16E-3 4.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.75E-3 8.00E-3 7.80E-3 7.80E-3 7.80E-3 7.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.54 0.54 0.54 0.55 0.55 0.55 0.55 0.0 0.0 0.0 +dft:total 1 1 1 0.55 0.55 0.56 0.57 0.57 0.57 0.57 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 9.78D-05s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F T 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F T T F 0.000000 1.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 T T F F F 1.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -24257,12 +39802,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.000 + Becke 1997GGA-1 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -24274,7 +39820,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -24289,7 +39835,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -24298,17 +39844,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 B97-GGA1 (AJ Cohen, NC Handy, Chem.Phys.Lett. 316, 160 (2000) doi:10.1016/S0009-2614(99)01273-7) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -24317,215 +39858,529 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 37.4 + Time prior to 1st pass: 37.4 - Time after variat. SCF: 384.7 - Time prior to 1st pass: 384.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2755.2212039422 -2.76D+03 1.46D-02 1.45D+00 385.7 - d= 0,ls=0.0,diis 2 -2755.2257714736 -4.57D-03 9.45D-03 1.19D-02 386.6 - d= 0,ls=0.0,diis 3 -2755.2266580259 -8.87D-04 3.83D-03 7.08D-03 387.6 - d= 0,ls=0.0,diis 4 -2755.2276530295 -9.95D-04 8.52D-05 2.26D-06 388.5 - d= 0,ls=0.0,diis 5 -2755.2276534511 -4.22D-07 1.19D-06 4.62D-10 389.4 + d= 0,ls=0.0,diis 1 -2755.2212036715 -2.76D+03 7.30D-03 3.62D-01 37.5 + 7.30D-03 3.62D-01 + d= 0,ls=0.0,diis 2 -2755.2257712278 -4.57D-03 4.72D-03 2.97D-03 37.6 + 4.72D-03 2.97D-03 + d= 0,ls=0.0,diis 3 -2755.2266580432 -8.87D-04 1.92D-03 1.77D-03 37.7 + 1.92D-03 1.77D-03 + d= 0,ls=0.0,diis 4 -2755.2276530285 -9.95D-04 4.26D-05 5.64D-07 37.8 + 4.26D-05 5.64D-07 + d= 0,ls=0.0,diis 5 -2755.2276534499 -4.21D-07 5.94D-07 1.15D-10 37.9 + 5.94D-07 1.15D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2755.227653451060 - One electron energy = -3829.556882005336 - Coulomb energy = 1171.774973012601 - Exchange-Corr. energy = -97.445744458325 + Total DFT energy = -2755.227653449880 + One electron energy = -3829.556881488388 + Coulomb energy = 1171.774972470500 + Exchange-Corr. energy = -97.445744431992 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 35.999999988955 + Numeric. integr. density = 35.999999988956 - Total iterative time = 4.8s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.234091D+00 - MO Center= -2.1D-17, 1.0D-16, 5.8D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.234091D+00 + MO Center= 1.1D-16, 4.7D-17, 4.7D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.085158 1 Kr pz 8 -0.446767 1 Kr pz - - Vector 9 Occ=2.000000D+00 E=-7.234091D+00 - MO Center= -1.5D-17, -2.6D-18, 5.5D-17, r^2= 9.7D-02 + 11 0.788707 1 Kr pz 10 0.753945 1 Kr py + 8 -0.324716 1 Kr pz 7 -0.310404 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.234091D+00 + MO Center= -3.6D-17, -3.3D-16, 6.5D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.089398 1 Kr py 7 -0.448512 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.190516D+00 - MO Center= -3.5D-17, 8.6D-18, -9.8D-17, r^2= 1.1D-01 + 9 0.857956 1 Kr px 10 -0.512055 1 Kr py + 11 0.440697 1 Kr pz 6 -0.353226 1 Kr px + 7 0.210816 1 Kr py 8 -0.181438 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.190516D+00 + MO Center= 3.6D-17, 1.6D-17, -4.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.708905 1 Kr dxz 19 -0.183602 1 Kr dxy - - Vector 11 Occ=2.000000D+00 E=-3.190516D+00 - MO Center= 5.4D-17, 3.5D-17, 1.3D-17, r^2= 1.1D-01 + 18 0.984011 1 Kr dxx 23 -0.600874 1 Kr dzz + 21 -0.383138 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.190516D+00 + MO Center= 2.1D-17, -5.7D-17, 8.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.683192 1 Kr dxy 22 0.331262 1 Kr dyz - 20 0.157746 1 Kr dxz - - Vector 12 Occ=2.000000D+00 E=-3.190516D+00 - MO Center= -1.0D-17, 3.1D-17, 3.7D-17, r^2= 1.1D-01 + 22 1.605471 1 Kr dyz 20 -0.519156 1 Kr dxz + 19 0.335001 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.190516D+00 + MO Center= 3.3D-18, 9.3D-17, -2.8D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.685711 1 Kr dyz 19 -0.316881 1 Kr dxy - 20 -0.150905 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.190516D+00 - MO Center= 2.6D-17, 7.8D-17, -1.0D-16, r^2= 1.1D-01 + 21 0.907257 1 Kr dyy 23 -0.781211 1 Kr dzz + 20 0.259209 1 Kr dxz + + Vector 13 Occ=1.000000D+00 E=-3.190516D+00 + MO Center= 1.9D-17, 2.4D-18, 3.5D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.950676 1 Kr dzz 21 -0.727725 1 Kr dyy - 18 -0.222951 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.190516D+00 - MO Center= 6.5D-17, 7.6D-17, 4.1D-17, r^2= 1.1D-01 + 20 1.585362 1 Kr dxz 19 0.468166 1 Kr dxy + 22 0.425525 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.190516D+00 + MO Center= -2.9D-17, 4.6D-17, -1.8D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.968910 1 Kr dxx 21 -0.678091 1 Kr dyy - 23 -0.290819 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-8.215072D-01 - MO Center= 1.2D-16, 1.5D-16, 1.0D-17, r^2= 8.2D-01 + 19 1.620523 1 Kr dxy 22 -0.449382 1 Kr dyz + 20 -0.343681 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-8.215072D-01 + MO Center= 1.1D-16, -5.7D-16, -5.7D-16, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.688601 1 Kr s 3 0.479370 1 Kr s 5 -0.433291 1 Kr s 2 0.174628 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.445313D-01 - MO Center= 3.1D-16, 3.6D-16, -3.2D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.445313D-01 + MO Center= 2.4D-15, -9.3D-16, 1.7D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.685257 1 Kr pz 12 -0.576045 1 Kr px - 11 0.316018 1 Kr pz 9 -0.265653 1 Kr px - 17 0.189921 1 Kr pz 15 -0.159653 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-3.445313D-01 - MO Center= -1.8D-15, -5.9D-17, 3.2D-16, r^2= 1.2D+00 + 12 0.571818 1 Kr px 14 0.545350 1 Kr pz + 13 0.430713 1 Kr py 9 0.263704 1 Kr px + 11 0.251497 1 Kr pz 10 0.198630 1 Kr py + 15 0.158481 1 Kr px 17 0.151146 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-3.445313D-01 + MO Center= 3.5D-16, -8.1D-16, -1.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.681553 1 Kr py 14 -0.429162 1 Kr pz - 12 -0.401499 1 Kr px 10 0.314310 1 Kr py - 11 -0.197915 1 Kr pz 16 0.188895 1 Kr py - 9 -0.185158 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-3.445313D-01 - MO Center= 4.2D-16, 1.1D-15, 1.9D-16, r^2= 1.2D+00 + 13 0.694218 1 Kr py 12 -0.570498 1 Kr px + 10 0.320150 1 Kr py 9 -0.263095 1 Kr px + 16 0.192405 1 Kr py 15 -0.158116 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-3.445313D-01 + MO Center= 5.7D-15, 5.1D-15, -1.0D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.580422 1 Kr py 12 0.562910 1 Kr px - 14 0.395145 1 Kr pz 10 0.267671 1 Kr py - 9 0.259595 1 Kr px 11 0.182227 1 Kr pz - 16 0.160866 1 Kr py 15 0.156012 1 Kr px - + 14 0.714143 1 Kr pz 12 -0.396802 1 Kr px + 13 -0.377419 1 Kr py 11 0.329339 1 Kr pz + 17 0.197927 1 Kr pz 9 -0.182992 1 Kr px + 10 -0.174053 1 Kr py + Vector 19 Occ=0.000000D+00 E= 2.783809D-01 - MO Center= -1.5D-15, -2.6D-16, 3.3D-14, r^2= 3.6D+00 + MO Center= 6.1D-15, 4.3D-14, -2.2D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.275267 1 Kr pz 14 -1.091874 1 Kr pz - 11 -0.355574 1 Kr pz - + 16 1.262764 1 Kr py 13 -1.081170 1 Kr py + 10 -0.352088 1 Kr py 15 0.163041 1 Kr px + Vector 20 Occ=0.000000D+00 E= 2.783809D-01 - MO Center= -9.5D-14, 6.2D-17, -2.6D-16, r^2= 3.6D+00 + MO Center= 8.5D-14, -1.1D-14, 2.7D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.275557 1 Kr px 12 -1.092123 1 Kr px - 9 -0.355655 1 Kr px - + 15 1.264863 1 Kr px 12 -1.082967 1 Kr px + 9 -0.352674 1 Kr px 16 -0.161056 1 Kr py + Vector 21 Occ=0.000000D+00 E= 2.783809D-01 - MO Center= -1.4D-15, -5.9D-14, 1.2D-15, r^2= 3.6D+00 + MO Center= -1.4D-15, 4.1D-15, 6.8D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.275249 1 Kr py 13 -1.091860 1 Kr py - 10 -0.355570 1 Kr py - + 17 1.272716 1 Kr pz 14 -1.089690 1 Kr pz + 11 -0.354863 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 2.854390D-01 - MO Center= 9.6D-14, 5.7D-14, -3.4D-14, r^2= 2.7D+00 + MO Center= -9.5D-14, -4.1D-14, -5.7D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.459566 1 Kr s 4 1.909098 1 Kr s 24 -0.663911 1 Kr dxx 27 -0.663911 1 Kr dyy 29 -0.663911 1 Kr dzz 3 -0.298125 1 Kr s 2 0.195462 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.529015D-01 - MO Center= 3.3D-15, 5.3D-18, 7.3D-17, r^2= 1.2D+00 + MO Center= -5.2D-16, 5.8D-16, -4.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.292923 1 Kr dxy 26 -1.135402 1 Kr dxz - 28 -0.390371 1 Kr dyz 19 -0.283891 1 Kr dxy - 20 0.249304 1 Kr dxz - + 25 0.990539 1 Kr dxy 28 -0.834132 1 Kr dyz + 29 0.658155 1 Kr dzz 24 -0.491966 1 Kr dxx + 19 -0.217495 1 Kr dxy 26 0.184221 1 Kr dxz + 22 0.183153 1 Kr dyz 27 -0.166189 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 4.529015D-01 - MO Center= -9.8D-17, 1.7D-16, 2.7D-16, r^2= 1.2D+00 + MO Center= -3.5D-16, -1.6D-16, 5.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.349332 1 Kr dxz 25 1.111390 1 Kr dxy - 20 -0.296277 1 Kr dxz 19 -0.244031 1 Kr dxy - 28 -0.244985 1 Kr dyz - + 28 1.019205 1 Kr dyz 29 0.684119 1 Kr dzz + 25 -0.676507 1 Kr dxy 24 -0.513430 1 Kr dxx + 26 0.313925 1 Kr dxz 22 -0.223790 1 Kr dyz + 27 -0.170689 1 Kr dyy 23 -0.150214 1 Kr dzz + Vector 25 Occ=0.000000D+00 E= 4.529015D-01 - MO Center= -4.9D-17, -1.8D-16, -2.5D-16, r^2= 1.2D+00 + MO Center= -5.7D-16, -9.1D-17, -4.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.693396 1 Kr dyz 25 0.448861 1 Kr dxy - 22 -0.371824 1 Kr dyz - + 25 1.264424 1 Kr dxy 28 1.139282 1 Kr dyz + 19 -0.277633 1 Kr dxy 24 0.261993 1 Kr dxx + 22 -0.250156 1 Kr dyz 27 -0.173060 1 Kr dyy + Vector 26 Occ=0.000000D+00 E= 4.529015D-01 - MO Center= 6.3D-18, 2.2D-16, -1.2D-16, r^2= 1.2D+00 + MO Center= -1.5D-17, -3.2D-16, -1.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.959148 1 Kr dxx 27 -0.777202 1 Kr dyy - 18 -0.210603 1 Kr dxx 29 -0.181946 1 Kr dzz - 21 0.170652 1 Kr dyy - + 26 0.968130 1 Kr dxz 27 0.838340 1 Kr dyy + 24 -0.478408 1 Kr dxx 29 -0.359933 1 Kr dzz + 20 -0.212575 1 Kr dxz 25 0.205645 1 Kr dxy + 21 -0.184077 1 Kr dyy + Vector 27 Occ=0.000000D+00 E= 4.529015D-01 - MO Center= -1.2D-17, -1.4D-16, 1.2D-16, r^2= 1.2D+00 + MO Center= -2.0D-15, 2.0D-15, -9.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.995663 1 Kr dzz 27 -0.653914 1 Kr dyy - 24 -0.341748 1 Kr dxx 23 -0.218621 1 Kr dzz - 28 -0.190156 1 Kr dyz - + 26 1.428274 1 Kr dxz 27 -0.499320 1 Kr dyy + 24 0.485472 1 Kr dxx 20 -0.313610 1 Kr dxz + 28 -0.263678 1 Kr dyz 25 -0.191391 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 1.725318D+00 - MO Center= 7.5D-18, 3.4D-17, -6.5D-17, r^2= 1.8D+00 + MO Center= -3.5D-16, -4.0D-16, 8.7D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.106807 1 Kr s 24 -1.986849 1 Kr dxx 27 -1.986849 1 Kr dyy 29 -1.986849 1 Kr dzz 3 -0.951175 1 Kr s 4 -0.474886 1 Kr s 2 -0.155934 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.234091D+00 + MO Center= 3.7D-17, -7.7D-17, 9.9D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.044543 1 Kr py 7 -0.430045 1 Kr py + 11 -0.240927 1 Kr pz 9 0.208298 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.234091D+00 + MO Center= -1.1D-16, 4.2D-17, 8.9D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 -0.741693 1 Kr pz 9 0.735796 1 Kr px + 10 -0.317803 1 Kr py 8 0.305360 1 Kr pz + 6 -0.302932 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.190516D+00 + MO Center= 5.0D-18, 5.1D-17, 2.2D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.650779 1 Kr dyz 18 -0.215050 1 Kr dxx + 20 0.202621 1 Kr dxz 23 0.190796 1 Kr dzz + 19 -0.188756 1 Kr dxy + + Vector 11 Occ=1.000000D+00 E=-3.190516D+00 + MO Center= 8.5D-17, 3.2D-17, -4.2D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.896469 1 Kr dzz 18 -0.719157 1 Kr dxx + 22 -0.396127 1 Kr dyz 19 -0.264635 1 Kr dxy + 20 -0.191616 1 Kr dxz 21 -0.177311 1 Kr dyy + + Vector 12 Occ=1.000000D+00 E=-3.190516D+00 + MO Center= 1.6D-16, -2.0D-17, -6.6D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.528382 1 Kr dxz 19 0.716625 1 Kr dxy + 22 -0.176219 1 Kr dyz 18 -0.168984 1 Kr dxx + + Vector 13 Occ=1.000000D+00 E=-3.190516D+00 + MO Center= 1.1D-17, 1.3D-16, -3.2D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.900183 1 Kr dyy 19 -0.674921 1 Kr dxy + 18 -0.530781 1 Kr dxx 23 -0.369402 1 Kr dzz + 22 -0.175840 1 Kr dyz 20 0.157355 1 Kr dxz + + Vector 14 Occ=1.000000D+00 E=-3.190516D+00 + MO Center= -6.6D-17, -1.8D-17, -6.1D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.376045 1 Kr dxy 20 -0.727837 1 Kr dxz + 21 0.378416 1 Kr dyy 18 -0.340136 1 Kr dxx + 22 0.155787 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-8.215072D-01 + MO Center= 4.3D-18, -7.0D-16, -1.4D-15, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.688601 1 Kr s 3 0.479370 1 Kr s + 5 -0.433291 1 Kr s 2 0.174628 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.445313D-01 + MO Center= 8.0D-16, 1.7D-17, -6.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.765073 1 Kr px 13 0.417795 1 Kr py + 9 0.352826 1 Kr px 14 -0.223624 1 Kr pz + 15 0.212043 1 Kr px 10 0.192673 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-3.445313D-01 + MO Center= -3.6D-16, 2.1D-16, 2.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.862905 1 Kr pz 11 0.397943 1 Kr pz + 17 0.239157 1 Kr pz 13 0.218115 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-3.445313D-01 + MO Center= -6.0D-16, -2.4D-15, -8.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.766662 1 Kr py 12 -0.454799 1 Kr px + 10 0.353559 1 Kr py 16 0.212483 1 Kr py + 9 -0.209738 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 2.783809D-01 + MO Center= -6.7D-15, 5.2D-14, 3.8D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.261208 1 Kr py 13 -1.079837 1 Kr py + 10 -0.351655 1 Kr py 15 -0.168157 1 Kr px + + Vector 20 Occ=0.000000D+00 E= 2.783809D-01 + MO Center= -6.2D-14, -2.7D-15, -7.8D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.996601 1 Kr pz 14 -0.853283 1 Kr pz + 15 0.795472 1 Kr px 12 -0.681078 1 Kr px + 11 -0.277876 1 Kr pz 9 -0.221796 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.783809D-01 + MO Center= 3.2D-15, 8.5D-16, -2.4D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.982911 1 Kr px 12 -0.841562 1 Kr px + 17 -0.791017 1 Kr pz 14 0.677263 1 Kr pz + 9 -0.274059 1 Kr px 11 0.220554 1 Kr pz + 16 0.188002 1 Kr py 13 -0.160966 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.854390D-01 + MO Center= 6.6D-14, -5.0D-14, 7.7D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.459566 1 Kr s 4 1.909098 1 Kr s + 24 -0.663911 1 Kr dxx 27 -0.663911 1 Kr dyy + 29 -0.663911 1 Kr dzz 3 -0.298125 1 Kr s + 2 0.195462 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.529015D-01 + MO Center= 4.8D-16, 9.0D-16, 1.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.953068 1 Kr dxx 29 -0.636172 1 Kr dzz + 28 -0.394966 1 Kr dyz 26 0.341273 1 Kr dxz + 27 -0.316896 1 Kr dyy 18 -0.209268 1 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.529015D-01 + MO Center= 2.8D-17, -8.9D-17, 1.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.574427 1 Kr dyz 26 0.578634 1 Kr dxz + 22 -0.345702 1 Kr dyz 25 0.321751 1 Kr dxy + 27 -0.252551 1 Kr dyy 24 0.171016 1 Kr dxx + + Vector 25 Occ=0.000000D+00 E= 4.529015D-01 + MO Center= 9.9D-17, 2.0D-15, 5.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.934766 1 Kr dyy 29 -0.755397 1 Kr dzz + 28 0.308904 1 Kr dyz 26 0.245082 1 Kr dxz + 21 -0.205249 1 Kr dyy 24 -0.179369 1 Kr dxx + 23 0.165865 1 Kr dzz + + Vector 26 Occ=0.000000D+00 E= 4.529015D-01 + MO Center= 5.7D-16, -2.6D-16, 4.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.613801 1 Kr dxz 28 -0.533531 1 Kr dyz + 20 -0.354347 1 Kr dxz 24 -0.237608 1 Kr dxx + 29 0.221571 1 Kr dzz + + Vector 27 Occ=0.000000D+00 E= 4.529015D-01 + MO Center= -7.6D-16, 1.4D-16, 1.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.723991 1 Kr dxy 19 -0.378542 1 Kr dxy + 28 -0.318778 1 Kr dyz + + Vector 28 Occ=0.000000D+00 E= 1.725318D+00 + MO Center= -7.4D-17, -2.8D-16, 2.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.106807 1 Kr s 24 -1.986849 1 Kr dxx + 27 -1.986849 1 Kr dyy 29 -1.986849 1 Kr dzz + 3 -0.951175 1 Kr s 4 -0.474886 1 Kr s + 2 -0.155934 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.4s wall: 5.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 9 7 11 + overlap 1.000 1.000 0.963 0.730 0.723 1.000 0.769 0.664 0.834 0.797 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 13 12 14 15 17 18 16 19 21 + overlap 0.842 0.813 0.904 0.809 1.000 0.791 0.970 0.767 0.958 0.728 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 27 23 24 25 26 28 29 + overlap 0.768 1.000 0.702 0.682 0.774 0.826 0.715 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.42E-4 2.44E-4 2.45E-4 4.90E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.25E-2 6.40E-2 6.42E-2 6.42E-2 6.42E-2 6.42E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.46 0.47 0.48 0.48 0.48 0.48 9.63E-2 0.0 0.0 0.0 +dft:xcrho 45 50 60 7.90E-2 8.02E-2 8.20E-2 7.62E-2 7.94E-2 8.21E-2 1.37E-3 0.0 0.0 0.0 +dft:tabcd 45 50 60 0.10 0.11 0.11 0.11 0.11 0.12 1.96E-3 0.0 0.0 0.0 +dft:ebf 45 50 60 3.00E-2 3.22E-2 3.40E-2 3.38E-2 3.57E-2 3.93E-2 6.54E-4 0.0 0.0 0.0 +dft:excf 45 50 60 8.10E-2 8.55E-2 8.80E-2 8.29E-2 8.89E-2 9.73E-2 1.62E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 1.50E-3 1.50E-3 1.50E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.03E-5 4.14E-5 4.29E-5 8.58E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.21E-3 1.21E-3 1.21E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 5 5 5 6.00E-3 6.50E-3 7.00E-3 5.36E-3 5.36E-3 5.36E-3 1.07E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.46 0.47 0.48 0.48 0.48 0.48 9.65E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.75E-3 4.00E-3 4.28E-3 4.36E-3 4.39E-3 5.78E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 5.25E-3 8.00E-3 7.87E-3 7.88E-3 7.89E-3 7.89E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.54 0.55 0.56 0.57 0.57 0.57 0.57 0.0 0.0 0.0 +dft:total 1 1 1 0.55 0.56 0.57 0.58 0.58 0.58 0.58 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.30D-04s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.219847 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F T 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F T T F 0.000000 1.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 T T F F F 1.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -24543,12 +40398,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.220 + Becke 1998 Exchange Functional 1.000 + Becke 1998 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -24560,7 +40417,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -24575,7 +40432,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -24584,18 +40441,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.21984700 Hartree-Fock Exchange - 1.00000000 B98 (HL Schmider, AD Becke, J.Chem.Phys. 108, 9624 (1998) doi:10.1063/1.476438) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -24604,210 +40455,529 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 38.0 + Time prior to 1st pass: 38.0 - Time after variat. SCF: 390.1 - Time prior to 1st pass: 390.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.2748119476 -2.75D+03 7.61D-03 5.92D-01 391.2 - d= 0,ls=0.0,diis 2 -2753.2781664260 -3.35D-03 1.97D-03 5.28D-04 392.2 - d= 0,ls=0.0,diis 3 -2753.2782347854 -6.84D-05 6.82D-04 2.15D-04 393.3 - d= 0,ls=0.0,diis 4 -2753.2782657352 -3.09D-05 1.45D-05 3.88D-07 394.4 - d= 0,ls=0.0,diis 5 -2753.2782657515 -1.63D-08 1.12D-06 7.41D-10 395.4 + d= 0,ls=0.0,diis 1 -2753.2748118091 -2.75D+03 3.81D-03 1.48D-01 38.1 + 3.81D-03 1.48D-01 + d= 0,ls=0.0,diis 2 -2753.2781662937 -3.35D-03 9.86D-04 1.32D-04 38.2 + 9.86D-04 1.32D-04 + d= 0,ls=0.0,diis 3 -2753.2782347866 -6.85D-05 3.41D-04 5.37D-05 38.3 + 3.41D-04 5.37D-05 + d= 0,ls=0.0,diis 4 -2753.2782657345 -3.09D-05 7.25D-06 9.70D-08 38.4 + 7.25D-06 9.70D-08 + d= 0,ls=0.0,diis 5 -2753.2782657507 -1.63D-08 5.58D-07 1.85D-10 38.5 + 5.58D-07 1.85D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.278265751476 - One electron energy = -3827.964844921971 - Coulomb energy = 1170.112441859773 - Exchange-Corr. energy = -95.425862689278 + Total DFT energy = -2753.278265750729 + One electron energy = -3827.964844849887 + Coulomb energy = 1170.112441785116 + Exchange-Corr. energy = -95.425862685957 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987465 - Total iterative time = 5.3s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.424537D+00 - MO Center= -3.0D-16, 4.6D-17, 1.6D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.424537D+00 + MO Center= 7.5D-17, 2.9D-16, 1.5D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.054633 1 Kr px 6 -0.435109 1 Kr px - 10 0.243013 1 Kr py - - Vector 9 Occ=2.000000D+00 E=-7.424537D+00 - MO Center= 1.4D-16, -1.5D-16, -1.9D-16, r^2= 9.7D-02 + 10 0.776283 1 Kr py 9 0.730291 1 Kr px + 7 -0.320270 1 Kr py 6 -0.301296 1 Kr px + 11 -0.232580 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.424537D+00 + MO Center= 1.5D-16, -4.9D-17, 2.2D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.035868 1 Kr py 7 -0.427367 1 Kr py - 9 -0.266513 1 Kr px 11 0.214432 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.280976D+00 - MO Center= -1.0D-16, 8.1D-17, 2.0D-18, r^2= 1.1D-01 + 9 0.782354 1 Kr px 10 -0.593756 1 Kr py + 11 0.474772 1 Kr pz 6 -0.322775 1 Kr px + 7 0.244966 1 Kr py 8 -0.195877 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.280976D+00 + MO Center= -3.2D-17, 3.3D-18, -1.4D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.704223 1 Kr dxy 20 0.184025 1 Kr dxz - 22 0.156429 1 Kr dyz - - Vector 11 Occ=2.000000D+00 E=-3.280976D+00 - MO Center= -6.6D-18, 1.6D-18, -5.9D-17, r^2= 1.1D-01 + 18 0.904502 1 Kr dxx 23 -0.805228 1 Kr dzz + + Vector 11 Occ=1.000000D+00 E=-3.280976D+00 + MO Center= 9.6D-17, -2.0D-16, -3.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.602130 1 Kr dxz 22 -0.619581 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.280976D+00 - MO Center= 3.1D-17, 1.3D-16, 7.3D-17, r^2= 1.1D-01 + 21 0.964655 1 Kr dyy 23 -0.565595 1 Kr dzz + 18 -0.399060 1 Kr dxx 22 -0.274960 1 Kr dyz + 20 0.223091 1 Kr dxz + + Vector 12 Occ=1.000000D+00 E=-3.280976D+00 + MO Center= 7.8D-17, -1.1D-16, -1.3D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.598650 1 Kr dyz 20 0.603033 1 Kr dxz - 19 -0.212090 1 Kr dxy - - Vector 13 Occ=2.000000D+00 E=-3.280976D+00 - MO Center= 4.9D-17, 4.5D-17, -5.1D-17, r^2= 1.1D-01 + 22 1.240745 1 Kr dyz 20 -1.038140 1 Kr dxz + 19 -0.451112 1 Kr dxy 21 0.216638 1 Kr dyy + + Vector 13 Occ=1.000000D+00 E=-3.280976D+00 + MO Center= -5.9D-17, -1.2D-17, 6.4D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.982705 1 Kr dxx 21 -0.619879 1 Kr dyy - 23 -0.362826 1 Kr dzz - - Vector 14 Occ=2.000000D+00 E=-3.280976D+00 - MO Center= 4.8D-18, 2.7D-17, 1.8D-17, r^2= 1.1D-01 + 20 1.305250 1 Kr dxz 22 0.803463 1 Kr dyz + 19 -0.778081 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.280976D+00 + MO Center= -4.9D-17, -1.4D-16, -1.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.925423 1 Kr dzz 21 -0.776665 1 Kr dyy - - Vector 15 Occ=2.000000D+00 E=-8.989625D-01 - MO Center= -7.9D-16, -1.8D-15, -5.8D-16, r^2= 8.3D-01 + 19 1.459350 1 Kr dxy 22 0.838872 1 Kr dyz + 20 0.357545 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-8.989625D-01 + MO Center= 1.2D-15, 2.2D-15, 3.3D-15, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.672593 1 Kr s 3 0.477324 1 Kr s 5 -0.442002 1 Kr s 2 0.172940 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.892369D-01 - MO Center= 1.0D-15, -4.3D-15, 1.3D-15, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.892369D-01 + MO Center= 2.5D-16, -1.2D-15, -1.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.869317 1 Kr px 9 0.404536 1 Kr px - 15 0.260758 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-3.892369D-01 - MO Center= -3.6D-16, -5.5D-16, 5.8D-16, r^2= 1.2D+00 + 14 0.878539 1 Kr pz 11 0.408827 1 Kr pz + 17 0.263524 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-3.892369D-01 + MO Center= 1.3D-16, 3.6D-16, 1.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.857232 1 Kr pz 11 0.398912 1 Kr pz - 17 0.257133 1 Kr pz 13 0.198159 1 Kr py - - Vector 18 Occ=2.000000D+00 E=-3.892369D-01 - MO Center= -1.6D-15, 1.5D-15, -4.7D-16, r^2= 1.2D+00 + 12 0.884347 1 Kr px 9 0.411530 1 Kr px + 15 0.265267 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-3.892369D-01 + MO Center= -7.1D-18, -1.9D-15, 7.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.856401 1 Kr py 10 0.398525 1 Kr py - 16 0.256884 1 Kr py 14 -0.181606 1 Kr pz - + 13 0.879094 1 Kr py 10 0.409085 1 Kr py + 16 0.263691 1 Kr py + Vector 19 Occ=0.000000D+00 E= 3.003945D-01 - MO Center= -2.6D-13, -7.1D-16, -7.2D-15, r^2= 3.6D+00 + MO Center= 7.1D-14, -1.1D-14, 9.6D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.271838 1 Kr px 12 -1.103192 1 Kr px - 9 -0.362124 1 Kr px - + 15 1.246006 1 Kr px 12 -1.080786 1 Kr px + 9 -0.354769 1 Kr px 16 -0.190787 1 Kr py + 17 0.172748 1 Kr pz 13 0.165489 1 Kr py + Vector 20 Occ=0.000000D+00 E= 3.003945D-01 - MO Center= -1.4D-15, 3.4D-16, 6.5D-14, r^2= 3.6D+00 + MO Center= -9.7D-15, -3.5D-14, 3.1D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.271838 1 Kr pz 14 -1.103192 1 Kr pz - 11 -0.362124 1 Kr pz - + 16 0.937634 1 Kr py 17 -0.820605 1 Kr pz + 13 -0.813303 1 Kr py 14 0.711793 1 Kr pz + 10 -0.266968 1 Kr py 15 0.257339 1 Kr px + 11 0.233647 1 Kr pz 12 -0.223216 1 Kr px + Vector 21 Occ=0.000000D+00 E= 3.003945D-01 - MO Center= -6.4D-16, -3.1D-13, 9.3D-17, r^2= 3.6D+00 + MO Center= -1.5D-15, 3.2D-13, 3.7D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.272310 1 Kr py 13 -1.103602 1 Kr py - 10 -0.362258 1 Kr py - + 17 0.956838 1 Kr pz 16 0.838580 1 Kr py + 14 -0.829961 1 Kr pz 13 -0.727385 1 Kr py + 11 -0.272436 1 Kr pz 10 -0.238765 1 Kr py + Vector 22 Occ=0.000000D+00 E= 3.056110D-01 - MO Center= 2.6D-13, 3.1D-13, -5.7D-14, r^2= 2.8D+00 + MO Center= -6.0D-14, -2.8D-13, -4.1D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.538615 1 Kr s 4 1.903330 1 Kr s 24 -0.704078 1 Kr dxx 27 -0.704078 1 Kr dyy 29 -0.704078 1 Kr dzz 3 -0.309900 1 Kr s 2 0.193146 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.047177D-01 - MO Center= -3.9D-17, 1.4D-16, -2.6D-16, r^2= 1.2D+00 + MO Center= -5.3D-16, -2.5D-16, -9.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.761741 1 Kr dyz 22 -0.391738 1 Kr dyz - + 26 1.672835 1 Kr dxz 25 0.484248 1 Kr dxy + 20 -0.371969 1 Kr dxz 27 -0.151142 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 5.047177D-01 - MO Center= 2.3D-16, 9.4D-16, 1.7D-15, r^2= 1.2D+00 + MO Center= -6.5D-16, 8.9D-16, -9.8D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.526466 1 Kr dxz 25 0.875250 1 Kr dxy - 20 -0.339423 1 Kr dxz 19 -0.194619 1 Kr dxy - + 24 1.015541 1 Kr dxx 29 -0.539825 1 Kr dzz + 27 -0.475715 1 Kr dyy 18 -0.225814 1 Kr dxx + Vector 25 Occ=0.000000D+00 E= 5.047177D-01 - MO Center= 2.7D-15, 4.4D-15, -2.4D-15, r^2= 1.2D+00 + MO Center= 1.6D-16, -7.8D-16, -1.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.448844 1 Kr dxy 26 -0.861404 1 Kr dxz - 19 -0.322163 1 Kr dxy 29 -0.292529 1 Kr dzz - 24 0.198211 1 Kr dxx 20 0.191541 1 Kr dxz - + 27 0.807595 1 Kr dyy 29 -0.805069 1 Kr dzz + 28 -0.610691 1 Kr dyz 26 0.289215 1 Kr dxz + 25 -0.242390 1 Kr dxy 21 -0.179576 1 Kr dyy + 23 0.179014 1 Kr dzz + Vector 26 Occ=0.000000D+00 E= 5.047177D-01 - MO Center= -3.5D-16, 4.9D-16, -7.4D-17, r^2= 1.2D+00 + MO Center= -5.5D-17, 1.6D-16, -1.7D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.930632 1 Kr dzz 27 -0.742757 1 Kr dyy - 25 0.407917 1 Kr dxy 23 -0.206934 1 Kr dzz - 26 -0.200753 1 Kr dxz 24 -0.187874 1 Kr dxx - 21 0.165158 1 Kr dyy - + 28 1.295268 1 Kr dyz 25 -1.089709 1 Kr dxy + 26 0.431251 1 Kr dxz 22 -0.288014 1 Kr dyz + 19 0.242306 1 Kr dxy + Vector 27 Occ=0.000000D+00 E= 5.047177D-01 - MO Center= -1.9D-16, 4.9D-16, 5.0D-17, r^2= 1.2D+00 + MO Center= -4.4D-16, 5.7D-17, -5.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.978111 1 Kr dxx 27 -0.690207 1 Kr dyy - 25 -0.287977 1 Kr dxy 29 -0.287904 1 Kr dzz - 18 -0.217491 1 Kr dxx 21 0.153473 1 Kr dyy - + 25 1.278278 1 Kr dxy 28 1.021622 1 Kr dyz + 27 0.343188 1 Kr dyy 19 -0.284236 1 Kr dxy + 29 -0.273036 1 Kr dzz 22 -0.227167 1 Kr dyz + 26 -0.209388 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.803242D+00 - MO Center= 3.1D-16, 2.7D-16, -3.3D-16, r^2= 1.7D+00 + MO Center= 1.1D-16, 4.9D-17, -1.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.039196 1 Kr s 24 -1.973600 1 Kr dxx 27 -1.973600 1 Kr dyy 29 -1.973600 1 Kr dzz 3 -0.943925 1 Kr s 4 -0.517087 1 Kr s 2 -0.161322 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.424537D+00 + MO Center= -2.3D-17, -3.4D-17, 2.6D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.913109 1 Kr py 9 0.558625 1 Kr px + 7 -0.376721 1 Kr py 6 -0.230471 1 Kr px + 11 -0.210243 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.424537D+00 + MO Center= 1.1D-16, -3.2D-16, -1.7D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.926733 1 Kr px 10 -0.574553 1 Kr py + 6 -0.382342 1 Kr px 7 0.237043 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.280976D+00 + MO Center= 2.1D-17, 4.2D-17, 2.0D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.992480 1 Kr dyy 23 -0.522528 1 Kr dzz + 18 -0.469952 1 Kr dxx + + Vector 11 Occ=1.000000D+00 E=-3.280976D+00 + MO Center= 1.2D-17, 1.5D-17, -8.2D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.852989 1 Kr dxx 23 -0.812236 1 Kr dzz + 22 0.308989 1 Kr dyz 20 0.232152 1 Kr dxz + 19 -0.192588 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.280976D+00 + MO Center= 7.4D-17, 2.4D-17, -3.2D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.109914 1 Kr dxy 20 -1.103409 1 Kr dxz + 22 0.701319 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.280976D+00 + MO Center= -6.5D-18, 9.3D-18, 5.6D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.538762 1 Kr dyz 20 0.505574 1 Kr dxz + 19 -0.413838 1 Kr dxy 23 0.222439 1 Kr dzz + 18 -0.184234 1 Kr dxx + + Vector 14 Occ=1.000000D+00 E=-3.280976D+00 + MO Center= -1.2D-16, 5.9D-17, 6.2D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.234298 1 Kr dxy 20 1.198560 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-8.989625D-01 + MO Center= 1.4D-15, 2.9D-15, 3.4D-15, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.672593 1 Kr s 3 0.477324 1 Kr s + 5 -0.442002 1 Kr s 2 0.172940 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.892369D-01 + MO Center= -2.0D-15, 8.3D-16, -9.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.655047 1 Kr px 14 0.592775 1 Kr pz + 9 0.304825 1 Kr px 11 0.275847 1 Kr pz + 15 0.196486 1 Kr px 17 0.177807 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-3.892369D-01 + MO Center= 3.4D-15, -1.4D-16, 9.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.611445 1 Kr pz 12 0.580624 1 Kr px + 11 -0.284535 1 Kr pz 13 -0.271688 1 Kr py + 9 0.270193 1 Kr px 17 -0.183407 1 Kr pz + 15 0.174162 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-3.892369D-01 + MO Center= -3.5D-15, -1.6D-15, 4.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.840627 1 Kr py 10 0.391185 1 Kr py + 16 0.252152 1 Kr py 14 -0.244042 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 3.003945D-01 + MO Center= 3.3D-13, 6.0D-14, 2.4D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.024824 1 Kr px 12 -0.888932 1 Kr px + 17 0.730883 1 Kr pz 14 -0.633968 1 Kr pz + 9 -0.291793 1 Kr px 11 -0.208101 1 Kr pz + 16 0.185255 1 Kr py 13 -0.160690 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 3.003945D-01 + MO Center= -1.4D-14, 3.0D-13, -5.6D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.249002 1 Kr py 13 -1.083384 1 Kr py + 10 -0.355622 1 Kr py 17 -0.235406 1 Kr pz + 14 0.204191 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 3.003945D-01 + MO Center= -1.2D-13, 2.5D-14, 1.6D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.014479 1 Kr pz 14 -0.879959 1 Kr pz + 15 -0.751770 1 Kr px 12 0.652085 1 Kr px + 11 -0.288848 1 Kr pz 9 0.214048 1 Kr px + 16 0.156359 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.056110D-01 + MO Center= -2.0D-13, -3.8D-13, -3.4D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.538615 1 Kr s 4 1.903330 1 Kr s + 24 -0.704078 1 Kr dxx 27 -0.704078 1 Kr dyy + 29 -0.704078 1 Kr dzz 3 -0.309900 1 Kr s + 2 0.193146 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.047177D-01 + MO Center= -5.4D-16, 9.6D-17, -5.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.265751 1 Kr dxz 28 -0.988110 1 Kr dyz + 25 -0.698438 1 Kr dxy 20 -0.281451 1 Kr dxz + 22 0.219715 1 Kr dyz 19 0.155304 1 Kr dxy + + Vector 24 Occ=0.000000D+00 E= 5.047177D-01 + MO Center= 1.8D-16, -2.2D-15, -1.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.873182 1 Kr dyy 29 -0.718251 1 Kr dzz + 26 0.550412 1 Kr dxz 25 0.410768 1 Kr dxy + 28 0.199230 1 Kr dyz 21 -0.194160 1 Kr dyy + 23 0.159709 1 Kr dzz 24 -0.154931 1 Kr dxx + + Vector 25 Occ=0.000000D+00 E= 5.047177D-01 + MO Center= -2.8D-15, 1.3D-15, -2.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.996310 1 Kr dxx 29 -0.571363 1 Kr dzz + 27 -0.424947 1 Kr dyy 26 0.311882 1 Kr dxz + 18 -0.221538 1 Kr dxx + + Vector 26 Occ=0.000000D+00 E= 5.047177D-01 + MO Center= -1.1D-15, -2.3D-15, 5.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.225635 1 Kr dyz 26 1.040527 1 Kr dxz + 29 0.361430 1 Kr dzz 25 0.332309 1 Kr dxy + 22 -0.272530 1 Kr dyz 27 -0.265633 1 Kr dyy + 20 -0.231370 1 Kr dxz + + Vector 27 Occ=0.000000D+00 E= 5.047177D-01 + MO Center= 5.1D-15, 8.0D-16, -3.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.526327 1 Kr dxy 28 -0.773159 1 Kr dyz + 19 -0.339392 1 Kr dxy 29 0.223878 1 Kr dzz + 26 0.176071 1 Kr dxz 22 0.171919 1 Kr dyz + 27 -0.154463 1 Kr dyy + + Vector 28 Occ=0.000000D+00 E= 1.803242D+00 + MO Center= -2.2D-17, -1.5D-16, 1.4D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.039196 1 Kr s 24 -1.973600 1 Kr dxx + 27 -1.973600 1 Kr dyy 29 -1.973600 1 Kr dzz + 3 -0.943925 1 Kr s 4 -0.517087 1 Kr s + 2 -0.161322 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 6.0s wall: 6.0s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 8 9 11 + overlap 1.000 1.000 0.712 1.000 0.712 1.000 0.899 0.980 0.883 0.976 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 14 13 14 15 16 16 18 19 20 + overlap 0.966 0.635 0.760 0.734 1.000 0.710 0.704 0.979 0.845 0.834 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 26 25 24 27 23 28 29 + overlap 0.683 1.000 0.622 0.972 0.804 0.859 0.721 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.40E-4 2.41E-4 2.42E-4 4.84E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.80E-2 6.20E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.46 0.47 0.47 0.47 0.47 0.47 9.39E-2 0.0 0.0 0.0 +dft:xcrho 35 50 70 7.60E-2 8.05E-2 8.40E-2 7.70E-2 8.04E-2 8.26E-2 1.18E-3 0.0 0.0 0.0 +dft:tabcd 35 50 70 0.10 0.11 0.11 0.11 0.11 0.12 1.66E-3 0.0 0.0 0.0 +dft:ebf 35 50 70 3.60E-2 3.92E-2 4.20E-2 3.41E-2 3.54E-2 3.71E-2 5.30E-4 0.0 0.0 0.0 +dft:excf 35 50 70 8.40E-2 8.82E-2 9.30E-2 8.19E-2 8.65E-2 9.22E-2 1.32E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 1.48E-3 1.48E-3 1.48E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.96E-5 4.24E-5 8.49E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 1.75E-3 3.00E-3 1.23E-3 1.23E-3 1.23E-3 1.23E-4 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 2.50E-3 4.00E-3 4.04E-3 4.04E-3 4.04E-3 8.09E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.46 0.47 0.47 0.47 0.47 0.47 9.40E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 5.00E-4 1.00E-3 3.06E-3 3.14E-3 3.17E-3 4.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.25E-3 8.00E-3 7.80E-3 7.81E-3 7.82E-3 7.82E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.53 0.54 0.55 0.55 0.55 0.55 0.55 0.0 0.0 0.0 +dft:total 1 1 1 0.55 0.56 0.56 0.57 0.57 0.57 0.57 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 6.52D-05s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.420000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 0.580000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F T 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -24825,12 +40995,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + BB1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.420 + Becke 1988 Exchange Functional 0.580 + B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -24842,7 +41014,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -24857,7 +41029,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -24866,18 +41038,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.42000000 Hartree-Fock Exchange - 1.00000000 BB1K (Y Zhao, BJ Lynch, DG Truhlar, J.Phys.Chem. A 108, 2715 (2004) doi:10.1021/jp049908s) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -24886,213 +41052,527 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 38.6 + Time prior to 1st pass: 38.6 - Time after variat. SCF: 396.0 - Time prior to 1st pass: 396.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.6028637911 -2.75D+03 6.17D-03 2.22D-01 397.1 - d= 0,ls=0.0,diis 2 -2753.6048854268 -2.02D-03 1.86D-03 5.97D-04 398.1 - d= 0,ls=0.0,diis 3 -2753.6049678895 -8.25D-05 5.51D-04 1.84D-04 399.0 - d= 0,ls=0.0,diis 4 -2753.6049906408 -2.28D-05 2.24D-05 2.59D-07 400.0 - d= 0,ls=0.0,diis 5 -2753.6049906757 -3.49D-08 1.47D-06 6.16D-10 401.0 + d= 0,ls=0.0,diis 1 -2753.6028616015 -2.75D+03 3.09D-03 5.56D-02 38.7 + 3.09D-03 5.56D-02 + d= 0,ls=0.0,diis 2 -2753.6048833779 -2.02D-03 9.29D-04 1.49D-04 38.8 + 9.29D-04 1.49D-04 + d= 0,ls=0.0,diis 3 -2753.6049679064 -8.45D-05 2.75D-04 4.59D-05 38.9 + 2.75D-04 4.59D-05 + d= 0,ls=0.0,diis 4 -2753.6049906329 -2.27D-05 1.12D-05 6.45D-08 39.0 + 1.12D-05 6.45D-08 + d= 0,ls=0.0,diis 5 -2753.6049906677 -3.48D-08 7.42D-07 1.56D-10 39.1 + 7.42D-07 1.56D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.604990675699 - One electron energy = -3828.311896849194 - Coulomb energy = 1170.481677176462 - Exchange-Corr. energy = -95.774771002967 + Total DFT energy = -2753.604990667684 + One electron energy = -3828.311895181861 + Coulomb energy = 1170.481675440205 + Exchange-Corr. energy = -95.774770926027 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987757 - Total iterative time = 5.0s + Total iterative time = 0.6s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.663680D+00 - MO Center= 1.7D-16, -1.7D-16, 1.8D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.663680D+00 + MO Center= -6.9D-17, -4.2D-17, 6.6D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.827615 1 Kr px 10 -0.658662 1 Kr py - 6 -0.341362 1 Kr px 7 0.271675 1 Kr py - 11 0.270397 1 Kr pz - - Vector 9 Occ=2.000000D+00 E=-7.663680D+00 - MO Center= -6.5D-17, 6.1D-17, 1.7D-16, r^2= 9.7D-02 + 9 1.060178 1 Kr px 6 -0.437285 1 Kr px + 11 0.228806 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.663680D+00 + MO Center= 1.5D-16, -1.5D-16, 1.8D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.002445 1 Kr pz 9 -0.417422 1 Kr px - 8 -0.413473 1 Kr pz 6 0.172172 1 Kr px - - Vector 10 Occ=2.000000D+00 E=-3.424746D+00 - MO Center= 2.6D-17, -1.3D-18, 4.6D-17, r^2= 1.1D-01 + 11 0.964160 1 Kr pz 10 -0.441233 1 Kr py + 8 -0.397681 1 Kr pz 9 -0.260013 1 Kr px + 7 0.181993 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.424746D+00 + MO Center= 2.5D-18, 4.8D-17, -2.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.719128 1 Kr dxz - - Vector 11 Occ=2.000000D+00 E=-3.424746D+00 - MO Center= 1.5D-17, 5.7D-17, 2.1D-17, r^2= 1.1D-01 + 18 0.899029 1 Kr dxx 21 -0.734190 1 Kr dyy + 22 0.445842 1 Kr dyz 23 -0.164839 1 Kr dzz + + Vector 11 Occ=1.000000D+00 E=-3.424746D+00 + MO Center= -3.6D-18, 2.2D-17, 3.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.453923 1 Kr dyz 19 0.918692 1 Kr dxy - - Vector 12 Occ=2.000000D+00 E=-3.424746D+00 - MO Center= -2.9D-17, -3.9D-17, 1.6D-17, r^2= 1.1D-01 + 22 1.559876 1 Kr dyz 21 0.380035 1 Kr dyy + 20 -0.294653 1 Kr dxz 23 -0.243912 1 Kr dzz + + Vector 12 Occ=1.000000D+00 E=-3.424746D+00 + MO Center= -4.1D-17, -5.0D-17, -4.5D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.456645 1 Kr dxy 22 -0.917223 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.424746D+00 - MO Center= 6.9D-17, -1.2D-16, -3.7D-19, r^2= 1.1D-01 + 23 0.939678 1 Kr dzz 21 -0.537699 1 Kr dyy + 22 0.480140 1 Kr dyz 18 -0.401979 1 Kr dxx + 19 -0.254241 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.424746D+00 + MO Center= -1.0D-17, -2.0D-17, -5.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.877606 1 Kr dyy 18 0.843572 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.424746D+00 - MO Center= 9.9D-17, 2.0D-18, -8.5D-17, r^2= 1.1D-01 + 20 1.389136 1 Kr dxz 19 0.965010 1 Kr dxy + 22 0.295642 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.424746D+00 + MO Center= -9.9D-17, 4.1D-17, -1.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.993685 1 Kr dzz 18 -0.526255 1 Kr dxx - 21 -0.467429 1 Kr dyy - - Vector 15 Occ=2.000000D+00 E=-9.655812D-01 - MO Center= -9.3D-16, 3.1D-15, -1.9D-16, r^2= 8.3D-01 + 19 1.400356 1 Kr dxy 20 -0.967272 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-9.655812D-01 + MO Center= 4.9D-17, -3.4D-16, 3.7D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.667664 1 Kr s 3 0.476572 1 Kr s 5 -0.440987 1 Kr s 2 0.170816 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-4.270142D-01 - MO Center= 9.8D-16, 4.6D-17, 9.1D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-4.270142D-01 + MO Center= 1.6D-15, -6.2D-16, -7.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.822150 1 Kr px 9 0.380946 1 Kr px - 13 -0.315545 1 Kr py 15 0.242972 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-4.270142D-01 - MO Center= -1.7D-15, -1.6D-15, -4.2D-16, r^2= 1.2D+00 + 12 0.630281 1 Kr px 13 -0.592584 1 Kr py + 9 0.292042 1 Kr px 10 -0.274576 1 Kr py + 14 0.202954 1 Kr pz 15 0.186268 1 Kr px + 16 -0.175128 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-4.270142D-01 + MO Center= -1.1D-16, -1.7D-15, 4.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.829537 1 Kr py 10 0.384368 1 Kr py - 12 0.318539 1 Kr px 16 0.245155 1 Kr py - - Vector 18 Occ=2.000000D+00 E=-4.270142D-01 - MO Center= 2.1D-18, 5.9D-16, -4.1D-16, r^2= 1.2D+00 + 14 0.851517 1 Kr pz 11 0.394553 1 Kr pz + 12 -0.253004 1 Kr px 17 0.251651 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-4.270142D-01 + MO Center= -2.9D-16, -3.7D-16, 1.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.880623 1 Kr pz 11 0.408040 1 Kr pz - 17 0.260253 1 Kr pz - + 13 0.661767 1 Kr py 12 0.573005 1 Kr px + 10 0.306632 1 Kr py 9 0.265504 1 Kr px + 16 0.195574 1 Kr py 15 0.169341 1 Kr px + 14 0.152737 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 3.343995D-01 - MO Center= 4.5D-16, 7.3D-17, -5.9D-16, r^2= 3.6D+00 + MO Center= 1.4D-14, -1.9D-14, 1.7D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.225503 1 Kr pz 14 -1.060362 1 Kr pz - 11 -0.346840 1 Kr pz 16 -0.344044 1 Kr py - 13 0.297682 1 Kr py - + 16 1.000888 1 Kr py 13 -0.866014 1 Kr py + 15 -0.781945 1 Kr px 12 0.676575 1 Kr px + 10 -0.283270 1 Kr py 9 0.221305 1 Kr px + Vector 20 Occ=0.000000D+00 E= 3.343995D-01 - MO Center= -4.1D-14, -4.7D-15, -1.7D-15, r^2= 3.6D+00 + MO Center= -1.0D-13, -8.0D-14, 2.6D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.263515 1 Kr px 12 -1.093251 1 Kr px - 9 -0.357598 1 Kr px - + 15 0.994699 1 Kr px 12 -0.860659 1 Kr px + 16 0.756588 1 Kr py 13 -0.654635 1 Kr py + 9 -0.281518 1 Kr px 17 -0.242006 1 Kr pz + 10 -0.214129 1 Kr py 14 0.209394 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 3.343995D-01 - MO Center= -5.3D-14, 4.1D-13, 1.1D-13, r^2= 3.6D+00 + MO Center= -2.2D-15, -3.0D-15, -1.5D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.217015 1 Kr py 13 -1.053017 1 Kr py - 10 -0.344438 1 Kr py 17 0.339911 1 Kr pz - 14 -0.294107 1 Kr pz 15 -0.154121 1 Kr px - + 17 1.246855 1 Kr pz 14 -1.078836 1 Kr pz + 11 -0.352883 1 Kr pz 16 0.214979 1 Kr py + 13 -0.186009 1 Kr py + Vector 22 Occ=0.000000D+00 E= 3.389831D-01 - MO Center= 9.4D-14, -4.1D-13, -1.1D-13, r^2= 2.8D+00 + MO Center= 9.2D-14, 1.0D-13, -1.1D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.559941 1 Kr s 4 1.901406 1 Kr s 24 -0.714953 1 Kr dxx 27 -0.714953 1 Kr dyy 29 -0.714953 1 Kr dzz 3 -0.314035 1 Kr s 2 0.191859 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.482068D-01 - MO Center= 3.0D-16, -1.9D-16, -1.5D-16, r^2= 1.2D+00 + MO Center= -7.0D-17, 5.4D-16, 5.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.247725 1 Kr dyz 26 0.979280 1 Kr dxz - 25 -0.748564 1 Kr dxy 22 -0.275828 1 Kr dyz - 20 -0.216484 1 Kr dxz 19 0.165481 1 Kr dxy - + 28 1.643454 1 Kr dyz 26 -0.565457 1 Kr dxz + 22 -0.363309 1 Kr dyz 27 0.155716 1 Kr dyy + 25 0.150974 1 Kr dxy + Vector 24 Occ=0.000000D+00 E= 5.482068D-01 - MO Center= 7.8D-16, -9.9D-16, 3.0D-16, r^2= 1.2D+00 + MO Center= -1.3D-15, 2.8D-16, -2.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.596919 1 Kr dxy 28 0.600692 1 Kr dyz - 26 0.446819 1 Kr dxz 19 -0.353022 1 Kr dxy - + 24 0.948439 1 Kr dxx 27 -0.770832 1 Kr dyy + 18 -0.209666 1 Kr dxx 26 -0.199624 1 Kr dxz + 29 -0.177607 1 Kr dzz 21 0.170404 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 5.482068D-01 - MO Center= 2.8D-16, -3.1D-16, -6.4D-16, r^2= 1.2D+00 + MO Center= -9.7D-16, -7.5D-16, -4.2D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.847006 1 Kr dzz 24 -0.716434 1 Kr dxx - 28 0.608034 1 Kr dyz 26 -0.500422 1 Kr dxz - 23 -0.187243 1 Kr dzz 18 0.158378 1 Kr dxx - + 29 0.998038 1 Kr dzz 27 -0.645982 1 Kr dyy + 24 -0.352056 1 Kr dxx 23 -0.220631 1 Kr dzz + 28 0.177092 1 Kr dyz + Vector 26 Occ=0.000000D+00 E= 5.482068D-01 - MO Center= -2.5D-16, -1.1D-15, -5.2D-16, r^2= 1.2D+00 + MO Center= 1.7D-15, 3.4D-15, -3.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.969453 1 Kr dyy 29 -0.497742 1 Kr dzz - 24 -0.471711 1 Kr dxx 26 -0.409429 1 Kr dxz - 28 0.351608 1 Kr dyz 21 -0.214312 1 Kr dyy - + 26 -1.213588 1 Kr dxz 25 1.155461 1 Kr dxy + 28 -0.530610 1 Kr dyz 20 0.268281 1 Kr dxz + 19 -0.255431 1 Kr dxy + Vector 27 Occ=0.000000D+00 E= 5.482068D-01 - MO Center= 2.3D-16, -3.2D-17, -3.2D-16, r^2= 1.2D+00 + MO Center= -2.8D-16, 2.1D-17, 3.4D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.240798 1 Kr dxz 28 -0.839815 1 Kr dyz - 24 -0.538627 1 Kr dxx 27 0.282898 1 Kr dyy - 20 -0.274296 1 Kr dxz 29 0.255729 1 Kr dzz - 22 0.185653 1 Kr dyz - + 25 1.321169 1 Kr dxy 26 1.132743 1 Kr dxz + 19 -0.292064 1 Kr dxy 28 0.282704 1 Kr dyz + 20 -0.250409 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.864648D+00 - MO Center= -1.1D-16, -4.4D-18, -1.2D-16, r^2= 1.7D+00 + MO Center= 1.5D-16, 4.9D-17, 9.0D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.020162 1 Kr s 24 -1.969388 1 Kr dxx 27 -1.969388 1 Kr dyy 29 -1.969388 1 Kr dzz 3 -0.944417 1 Kr s 4 -0.527882 1 Kr s 2 -0.161267 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.663680D+00 + MO Center= -2.7D-17, -1.1D-16, -1.0D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.021408 1 Kr pz 8 -0.421294 1 Kr pz + 10 -0.355390 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.663680D+00 + MO Center= -1.4D-16, -1.8D-17, 1.8D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.735196 1 Kr px 10 -0.722825 1 Kr py + 11 -0.359039 1 Kr pz 6 -0.303242 1 Kr px + 7 0.298139 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.424746D+00 + MO Center= 6.2D-17, 1.5D-16, 4.4D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.973721 1 Kr dyy 18 -0.633132 1 Kr dxx + 23 -0.340589 1 Kr dzz 20 -0.157218 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.424746D+00 + MO Center= -2.7D-17, -9.7D-17, 6.1D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.310831 1 Kr dxy 20 -0.801426 1 Kr dxz + 23 -0.390024 1 Kr dzz 18 0.374045 1 Kr dxx + + Vector 12 Occ=1.000000D+00 E=-3.424746D+00 + MO Center= -4.1D-17, 1.1D-17, 9.8D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.881157 1 Kr dxy 23 0.789756 1 Kr dzz + 18 -0.635787 1 Kr dxx 22 -0.267798 1 Kr dyz + 21 -0.153970 1 Kr dyy + + Vector 13 Occ=1.000000D+00 E=-3.424746D+00 + MO Center= 1.2D-17, -4.9D-17, -5.9D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.411428 1 Kr dyz 20 -0.882202 1 Kr dxz + 23 0.226129 1 Kr dzz 18 -0.188529 1 Kr dxx + + Vector 14 Occ=1.000000D+00 E=-3.424746D+00 + MO Center= 6.1D-17, 1.4D-17, -3.0D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.227260 1 Kr dxz 22 0.933023 1 Kr dyz + 19 0.671662 1 Kr dxy 23 -0.213921 1 Kr dzz + + Vector 15 Occ=1.000000D+00 E=-9.655812D-01 + MO Center= 2.9D-16, -2.8D-16, 1.0D-15, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.667664 1 Kr s 3 0.476572 1 Kr s + 5 -0.440987 1 Kr s 2 0.170816 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-4.270142D-01 + MO Center= -6.6D-17, -3.1D-16, -6.9D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.771804 1 Kr pz 11 0.357618 1 Kr pz + 12 0.323704 1 Kr px 13 0.298552 1 Kr py + 17 0.228093 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-4.270142D-01 + MO Center= 3.4D-16, -7.7D-16, 1.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.747147 1 Kr px 14 -0.410406 1 Kr pz + 9 0.346193 1 Kr px 13 0.250873 1 Kr py + 15 0.220806 1 Kr px 11 -0.190163 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-4.270142D-01 + MO Center= 1.6D-16, 8.1D-16, 5.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.798454 1 Kr py 10 0.369966 1 Kr py + 12 -0.355789 1 Kr px 16 0.235969 1 Kr py + 9 -0.164856 1 Kr px 14 -0.159639 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 3.343995D-01 + MO Center= -6.3D-16, -2.0D-15, -2.7D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.023409 1 Kr pz 14 -0.885501 1 Kr pz + 16 0.737888 1 Kr py 13 -0.638455 1 Kr py + 11 -0.289644 1 Kr pz 10 -0.208836 1 Kr py + 15 0.169032 1 Kr px + + Vector 20 Occ=0.000000D+00 E= 3.343995D-01 + MO Center= 3.5D-14, -4.3D-14, 2.6D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.901213 1 Kr py 13 -0.779771 1 Kr py + 15 -0.726307 1 Kr px 12 0.628434 1 Kr px + 17 -0.529823 1 Kr pz 14 0.458427 1 Kr pz + 10 -0.255060 1 Kr py 9 0.205558 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.343995D-01 + MO Center= -9.6D-14, -4.8D-14, 5.0D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.031661 1 Kr px 12 -0.892640 1 Kr px + 17 -0.540684 1 Kr pz 16 0.513570 1 Kr py + 14 0.467825 1 Kr pz 13 -0.444364 1 Kr py + 9 -0.291979 1 Kr px 11 0.153024 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 3.389831D-01 + MO Center= 6.2D-14, 9.3D-14, -7.3D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.559941 1 Kr s 4 1.901406 1 Kr s + 24 -0.714953 1 Kr dxx 27 -0.714953 1 Kr dyy + 29 -0.714953 1 Kr dzz 3 -0.314035 1 Kr s + 2 0.191859 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.482068D-01 + MO Center= -3.0D-16, 7.0D-16, -4.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.693069 1 Kr dyz 25 0.427129 1 Kr dxy + 22 -0.374277 1 Kr dyz + + Vector 24 Occ=0.000000D+00 E= 5.482068D-01 + MO Center= 1.2D-16, 4.1D-17, -8.6D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.005268 1 Kr dzz 27 -0.526197 1 Kr dyy + 24 -0.479072 1 Kr dxx 23 -0.222229 1 Kr dzz + 25 0.202765 1 Kr dxy 26 -0.191628 1 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 5.482068D-01 + MO Center= 1.3D-16, -2.2D-16, -7.8D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.885834 1 Kr dxx 27 -0.846163 1 Kr dyy + 28 -0.249616 1 Kr dyz 26 -0.210591 1 Kr dxz + 18 -0.195826 1 Kr dxx 21 0.187057 1 Kr dyy + + Vector 26 Occ=0.000000D+00 E= 5.482068D-01 + MO Center= -2.4D-16, 4.3D-17, 6.3D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.696784 1 Kr dxy 28 -0.419076 1 Kr dyz + 19 -0.375098 1 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 5.482068D-01 + MO Center= 1.3D-16, 2.1D-17, -1.7D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.734485 1 Kr dxz 20 -0.383433 1 Kr dxz + 27 -0.172759 1 Kr dyy + + Vector 28 Occ=0.000000D+00 E= 1.864648D+00 + MO Center= 1.9D-16, 9.0D-18, 1.8D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.020162 1 Kr s 24 -1.969388 1 Kr dxx + 27 -1.969388 1 Kr dyy 29 -1.969388 1 Kr dzz + 3 -0.944417 1 Kr s 4 -0.527882 1 Kr s + 2 -0.161267 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.6s wall: 5.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 9 8 10 + overlap 1.000 1.000 0.736 0.743 0.661 1.000 0.728 0.661 0.925 0.839 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 12 14 11 15 18 16 17 20 21 + overlap 0.799 0.607 0.872 0.849 1.000 0.924 0.737 0.673 0.935 0.954 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 19 22 23 25 24 27 26 28 29 + overlap 0.900 1.000 0.916 0.965 0.969 0.725 0.729 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.42E-4 2.43E-4 2.44E-4 4.88E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.27E-2 6.40E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.54 0.54 0.55 0.54 0.54 0.54 0.11 0.0 0.0 0.0 +dft:xcrho 40 50 60 0.18 0.19 0.19 0.18 0.19 0.19 3.20E-3 0.0 0.0 0.0 +dft:tabcd 40 50 60 0.11 0.12 0.12 0.11 0.12 0.12 2.08E-3 0.0 0.0 0.0 +dft:ebf 40 50 60 3.20E-2 3.52E-2 3.80E-2 3.40E-2 3.56E-2 3.69E-2 6.15E-4 0.0 0.0 0.0 +dft:excf 40 50 60 4.30E-2 4.52E-2 4.80E-2 4.41E-2 4.52E-2 4.61E-2 7.68E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 1.49E-3 1.49E-3 1.49E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.91E-5 4.07E-5 4.29E-5 8.58E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.21E-3 1.21E-3 1.21E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 4.02E-3 4.02E-3 4.03E-3 8.05E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.54 0.54 0.55 0.55 0.55 0.55 0.11 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 9.99E-4 1.00E-3 3.05E-3 3.12E-3 3.15E-3 4.15E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 5.75E-3 8.00E-3 7.81E-3 7.83E-3 7.83E-3 7.83E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.62 0.62 0.63 0.63 0.63 0.63 0.63 0.0 0.0 0.0 +dft:total 1 1 1 0.63 0.63 0.64 0.64 0.64 0.64 0.64 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.30D-04s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.500000 + 2 F F T F F 0.000000 0.500000 + 3 F F F F T 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 0.500000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -25110,12 +41590,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Perdew 1991 LDA Correlation Functional 0.500 local + Grid Information ---------------- Grid used for XC integration: medium @@ -25127,7 +41609,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25142,7 +41624,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -25151,18 +41633,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.50000000 Hartree-Fock Exchange - 1.00000000 BECKEHANDH (AD Becke, J.Chem.Phys. 98, 1372 (1993) doi:10.1063/1.464304) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -25171,222 +41647,526 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 39.2 + Time prior to 1st pass: 39.2 - Time after variat. SCF: 401.7 - Time prior to 1st pass: 401.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2750.4994443040 -2.75D+03 5.08D-03 7.33D-01 402.6 - d= 0,ls=0.0,diis 2 -2750.5016485616 -2.20D-03 4.02D-04 1.09D-04 403.5 - d= 0,ls=0.0,diis 3 -2750.5016569039 -8.34D-06 6.02D-05 1.29D-06 404.4 - d= 0,ls=0.0,diis 4 -2750.5016570485 -1.45D-07 2.00D-05 1.49D-07 405.3 - d= 0,ls=0.0,diis 5 -2750.5016570684 -1.98D-08 3.10D-06 6.36D-09 406.2 + d= 0,ls=0.0,diis 1 -2750.4994441623 -2.75D+03 2.54D-03 1.83D-01 39.2 + 2.54D-03 1.83D-01 + d= 0,ls=0.0,diis 2 -2750.5016484219 -2.20D-03 2.01D-04 2.73D-05 39.3 + 2.01D-04 2.73D-05 + d= 0,ls=0.0,diis 3 -2750.5016569032 -8.48D-06 3.01D-05 3.23D-07 39.3 + 3.01D-05 3.23D-07 + d= 0,ls=0.0,diis 4 -2750.5016570478 -1.45D-07 1.00D-05 3.71D-08 39.4 + 1.00D-05 3.71D-08 + d= 0,ls=0.0,diis 5 -2750.5016570676 -1.98D-08 1.55D-06 1.60D-09 39.4 + 1.55D-06 1.60D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2750.501657068358 - One electron energy = -3827.634019896405 - Coulomb energy = 1169.770176301207 - Exchange-Corr. energy = -92.637813473161 + Total DFT energy = -2750.501657067593 + One electron energy = -3827.634018196231 + Coulomb energy = 1169.770174529657 + Exchange-Corr. energy = -92.637813401018 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 35.999999986957 + Numeric. integr. density = 35.999999986949 - Total iterative time = 4.6s + Total iterative time = 0.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.750542D+00 - MO Center= -8.6D-17, -5.8D-17, -7.3D-18, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.750542D+00 + MO Center= -2.6D-14, -3.8D-14, -4.0D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.895685 1 Kr py 11 -0.576758 1 Kr pz - 7 -0.369915 1 Kr py 8 0.238200 1 Kr pz - 9 0.236640 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-7.750542D+00 - MO Center= -3.7D-17, -7.0D-17, 1.6D-16, r^2= 9.7D-02 + 11 0.715700 1 Kr pz 10 0.677156 1 Kr py + 9 0.469185 1 Kr px 8 -0.295582 1 Kr pz + 7 -0.279663 1 Kr py 6 -0.193772 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.750542D+00 + MO Center= -7.6D-15, 3.7D-15, 8.0D-15, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.917043 1 Kr pz 10 0.591539 1 Kr py - 8 -0.378736 1 Kr pz 7 -0.244304 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.475000D+00 - MO Center= 4.6D-18, -5.5D-18, 1.6D-17, r^2= 1.1D-01 + 9 0.954017 1 Kr px 11 -0.517420 1 Kr pz + 6 -0.394006 1 Kr px 8 0.213693 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.475000D+00 + MO Center= -3.2D-15, -1.2D-15, -1.0D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.244229 1 Kr dyz 19 1.140586 1 Kr dxy - 20 0.341348 1 Kr dxz - - Vector 11 Occ=2.000000D+00 E=-3.475000D+00 - MO Center= 2.1D-17, -3.8D-17, -1.2D-16, r^2= 1.1D-01 + 18 0.984088 1 Kr dxx 21 -0.510289 1 Kr dyy + 23 -0.473799 1 Kr dzz 22 -0.175925 1 Kr dyz + 20 -0.156126 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.475000D+00 + MO Center= -3.8D-16, -3.0D-15, -2.0D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.232562 1 Kr dxz 22 -0.978772 1 Kr dyz - 19 0.698841 1 Kr dxy - - Vector 12 Occ=2.000000D+00 E=-3.475000D+00 - MO Center= 8.1D-17, 7.3D-17, -8.1D-17, r^2= 1.1D-01 + 23 -0.800259 1 Kr dzz 21 0.743543 1 Kr dyy + 20 0.587604 1 Kr dxz 19 0.473841 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.475000D+00 + MO Center= -8.4D-16, -2.6D-15, -2.6D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.153115 1 Kr dxz 19 1.084318 1 Kr dxy - 22 -0.677767 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.475000D+00 - MO Center= -4.8D-17, 4.1D-17, 2.9D-17, r^2= 1.1D-01 + 22 1.677212 1 Kr dyz 20 0.260295 1 Kr dxz + 19 0.180276 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.475000D+00 + MO Center= -1.8D-15, -1.2D-15, -3.5D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.962795 1 Kr dzz 21 -0.696063 1 Kr dyy - 18 -0.266732 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.475000D+00 - MO Center= -8.1D-17, 5.2D-17, 6.9D-18, r^2= 1.1D-01 + 20 1.292640 1 Kr dxz 19 0.778638 1 Kr dxy + 21 -0.401757 1 Kr dyy 23 0.347167 1 Kr dzz + 22 -0.344390 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.475000D+00 + MO Center= -2.5D-15, -5.2D-16, 4.8D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.957748 1 Kr dxx 21 -0.709750 1 Kr dyy - 23 -0.247997 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-9.890978D-01 - MO Center= -1.3D-15, -2.4D-15, 7.8D-16, r^2= 8.3D-01 + 19 1.448669 1 Kr dxy 20 -0.925906 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-9.890978D-01 + MO Center= 2.5D-14, 2.4D-14, 2.5D-14, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.659935 1 Kr s 3 0.483260 1 Kr s 5 -0.453467 1 Kr s 2 0.170083 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-4.354636D-01 - MO Center= 3.2D-16, -1.2D-15, 9.5D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-4.354636D-01 + MO Center= 3.4D-15, 8.1D-16, 9.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.557907 1 Kr pz 12 -0.497697 1 Kr px - 13 0.466546 1 Kr py 11 0.259614 1 Kr pz - 9 -0.231596 1 Kr px 10 0.217101 1 Kr py - 17 0.171596 1 Kr pz 15 -0.153077 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-4.354636D-01 - MO Center= 1.6D-16, -4.9D-16, 7.0D-16, r^2= 1.2D+00 + 14 0.848231 1 Kr pz 11 0.394712 1 Kr pz + 17 0.260890 1 Kr pz 12 0.236930 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-4.354636D-01 + MO Center= 2.0D-15, 6.8D-16, 6.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.689633 1 Kr px 14 0.541550 1 Kr pz - 9 0.320911 1 Kr px 11 0.252003 1 Kr pz - 15 0.212110 1 Kr px 17 0.166564 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-4.354636D-01 - MO Center= 3.5D-17, 9.9D-16, -6.9D-16, r^2= 1.2D+00 + 12 0.755916 1 Kr px 13 -0.392743 1 Kr py + 9 0.351755 1 Kr px 15 0.232497 1 Kr px + 14 -0.225771 1 Kr pz 10 -0.182758 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-4.354636D-01 + MO Center= 5.0D-15, 8.7D-15, 9.5D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.742432 1 Kr py 14 -0.414840 1 Kr pz - 10 0.345480 1 Kr py 12 0.230937 1 Kr px - 16 0.228350 1 Kr py 11 -0.193040 1 Kr pz - + 13 0.788279 1 Kr py 12 0.386114 1 Kr px + 10 0.366814 1 Kr py 16 0.242451 1 Kr py + 9 0.179673 1 Kr px + Vector 19 Occ=0.000000D+00 E= 3.501797D-01 - MO Center= -4.5D-14, -2.7D-13, 2.0D-14, r^2= 3.6D+00 + MO Center= 3.6D-14, 9.8D-14, -1.5D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.250380 1 Kr py 13 -1.089172 1 Kr py - 10 -0.357537 1 Kr py 15 0.208843 1 Kr px - 12 -0.181918 1 Kr px - + 17 1.021333 1 Kr pz 14 -0.889656 1 Kr pz + 16 -0.707460 1 Kr py 13 0.616250 1 Kr py + 11 -0.292043 1 Kr pz 15 -0.268873 1 Kr px + 12 0.234208 1 Kr px 10 0.202293 1 Kr py + Vector 20 Occ=0.000000D+00 E= 3.501797D-01 - MO Center= -5.9D-14, 1.0D-14, 3.7D-15, r^2= 3.6D+00 + MO Center= -2.7D-13, 1.8D-13, 5.3D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.250711 1 Kr px 12 -1.089461 1 Kr px - 9 -0.357632 1 Kr px 16 -0.214534 1 Kr py - 13 0.186875 1 Kr py - + 15 1.036234 1 Kr px 12 -0.902635 1 Kr px + 16 -0.704209 1 Kr py 13 0.613418 1 Kr py + 9 -0.296303 1 Kr px 17 -0.214999 1 Kr pz + 10 0.201364 1 Kr py 14 0.187279 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 3.501797D-01 - MO Center= 8.0D-16, 1.0D-15, 1.4D-14, r^2= 3.6D+00 + MO Center= -4.1D-12, -4.7D-12, -4.3D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.265486 1 Kr pz 14 -1.102331 1 Kr pz - 11 -0.361856 1 Kr pz - + 16 0.787086 1 Kr py 17 0.725650 1 Kr pz + 13 -0.685609 1 Kr py 15 0.685450 1 Kr px + 14 -0.632095 1 Kr pz 12 -0.597078 1 Kr px + 10 -0.225061 1 Kr py 11 -0.207494 1 Kr pz + 9 -0.196000 1 Kr px + Vector 22 Occ=0.000000D+00 E= 3.556991D-01 - MO Center= 1.0D-13, 2.6D-13, -3.8D-14, r^2= 2.8D+00 + MO Center= 4.3D-12, 4.3D-12, 4.4D-12, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.579398 1 Kr s 4 1.900227 1 Kr s 24 -0.725402 1 Kr dxx 27 -0.725402 1 Kr dyy 29 -0.725402 1 Kr dzz 3 -0.313772 1 Kr s 2 0.191383 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.818783D-01 - MO Center= 1.8D-16, 1.1D-15, -9.8D-16, r^2= 1.2D+00 + MO Center= 3.6D-16, 4.4D-16, 1.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.303037 1 Kr dyz 25 -0.711219 1 Kr dxy - 26 0.658351 1 Kr dxz 29 -0.388398 1 Kr dzz - 22 -0.288593 1 Kr dyz 27 0.275558 1 Kr dyy - 19 0.157519 1 Kr dxy - + 24 1.014429 1 Kr dxx 27 -0.571180 1 Kr dyy + 29 -0.443249 1 Kr dzz 18 -0.224673 1 Kr dxx + Vector 24 Occ=0.000000D+00 E= 5.818783D-01 - MO Center= -3.9D-16, 7.7D-16, -1.4D-16, r^2= 1.2D+00 + MO Center= 8.1D-18, 1.2D-15, 1.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.603430 1 Kr dxy 28 0.647930 1 Kr dyz - 19 -0.355124 1 Kr dxy 26 0.170907 1 Kr dxz - 29 -0.170671 1 Kr dzz - + 29 -0.917368 1 Kr dzz 27 0.843108 1 Kr dyy + 23 0.203176 1 Kr dzz 21 -0.186730 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 5.818783D-01 - MO Center= 7.1D-16, -3.4D-16, 4.3D-17, r^2= 1.2D+00 + MO Center= 5.4D-16, 1.2D-15, 7.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.606116 1 Kr dxz 28 -0.719371 1 Kr dyz - 20 -0.355719 1 Kr dxz 22 0.159325 1 Kr dyz - + 28 1.492763 1 Kr dyz 25 0.935097 1 Kr dxy + 22 -0.330614 1 Kr dyz 19 -0.207103 1 Kr dxy + Vector 26 Occ=0.000000D+00 E= 5.818783D-01 - MO Center= -1.3D-16, 3.1D-16, -4.1D-16, r^2= 1.2D+00 + MO Center= 1.7D-16, 4.4D-16, -8.4D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.910052 1 Kr dzz 28 0.692838 1 Kr dyz - 27 -0.593855 1 Kr dyy 24 -0.316197 1 Kr dxx - 26 0.270757 1 Kr dxz 23 -0.201556 1 Kr dzz - 22 -0.153448 1 Kr dyz - + 25 1.428074 1 Kr dxy 28 -0.915498 1 Kr dyz + 26 -0.482917 1 Kr dxz 19 -0.316286 1 Kr dxy + 22 0.202762 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 5.818783D-01 - MO Center= 3.2D-16, 3.9D-16, 2.7D-17, r^2= 1.2D+00 + MO Center= 7.9D-16, 2.4D-16, 1.2D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.952911 1 Kr dxx 27 -0.780154 1 Kr dyy - 18 -0.211049 1 Kr dxx 21 0.172787 1 Kr dyy - 29 -0.172757 1 Kr dzz - + 26 1.696043 1 Kr dxz 25 0.449516 1 Kr dxy + 20 -0.375636 1 Kr dxz 28 -0.193589 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 1.907945D+00 - MO Center= 8.8D-17, 6.2D-17, 1.8D-17, r^2= 1.7D+00 + MO Center= 2.3D-14, 2.2D-14, 2.3D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.002253 1 Kr s 24 -1.965995 1 Kr dxx 27 -1.965995 1 Kr dyy 29 -1.965995 1 Kr dzz 3 -0.941052 1 Kr s 4 -0.538082 1 Kr s 2 -0.163003 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.750542D+00 + MO Center= -1.8D-14, 1.1D-14, 2.4D-15, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.014595 1 Kr px 6 -0.419025 1 Kr px + 10 -0.401856 1 Kr py 7 0.165965 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.750542D+00 + MO Center= -9.8D-15, -2.9D-14, -4.7D-14, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.900182 1 Kr pz 10 0.574498 1 Kr py + 8 -0.371773 1 Kr pz 7 -0.237266 1 Kr py + 9 0.224778 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.475000D+00 + MO Center= -2.2D-15, -3.3D-15, -1.8D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.805261 1 Kr dyy 18 0.739720 1 Kr dxx + 22 -0.683539 1 Kr dyz 20 0.307825 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.475000D+00 + MO Center= -1.9D-15, -5.2D-17, -1.7D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.042664 1 Kr dyz 23 -0.703814 1 Kr dzz + 18 0.640962 1 Kr dxx 19 0.222988 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.475000D+00 + MO Center= 7.2D-16, -1.0D-15, -2.3D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.949136 1 Kr dyz 23 0.665546 1 Kr dzz + 20 -0.596423 1 Kr dxz 21 -0.567755 1 Kr dyy + 19 0.399157 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.475000D+00 + MO Center= -2.7D-15, -1.6D-15, -3.2D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.096711 1 Kr dxz 19 1.068490 1 Kr dxy + 22 -0.709633 1 Kr dyz 23 -0.197343 1 Kr dzz + + Vector 14 Occ=1.000000D+00 E=-3.475000D+00 + MO Center= -2.5D-15, -2.6D-15, -2.5D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.269297 1 Kr dxy 20 1.141881 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-9.890978D-01 + MO Center= 2.5D-14, 2.5D-14, 2.5D-14, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.659935 1 Kr s 3 0.483260 1 Kr s + 5 -0.453467 1 Kr s 2 0.170083 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-4.354636D-01 + MO Center= 7.9D-15, 6.4D-15, 8.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.594718 1 Kr pz 12 0.505059 1 Kr px + 13 0.409701 1 Kr py 11 0.276744 1 Kr pz + 9 0.235022 1 Kr px 10 0.190649 1 Kr py + 17 0.182917 1 Kr pz 15 0.155341 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-4.354636D-01 + MO Center= -2.7D-16, 1.2D-15, 1.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.714602 1 Kr px 14 -0.483793 1 Kr pz + 9 0.332530 1 Kr px 11 -0.225126 1 Kr pz + 15 0.219790 1 Kr px 13 -0.178656 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-4.354636D-01 + MO Center= 6.0D-16, 2.5D-15, 5.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.759510 1 Kr py 14 -0.434608 1 Kr pz + 10 0.353427 1 Kr py 16 0.233602 1 Kr py + 11 -0.202239 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 3.501797D-01 + MO Center= -2.1D-12, -5.9D-12, -2.9D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.093177 1 Kr py 13 -0.952237 1 Kr py + 17 0.526671 1 Kr pz 14 -0.458769 1 Kr pz + 15 0.378811 1 Kr px 12 -0.329972 1 Kr px + 10 -0.312586 1 Kr py 11 -0.150598 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.501797D-01 + MO Center= 3.7D-13, 2.5D-13, -7.8D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.103719 1 Kr pz 14 -0.961420 1 Kr pz + 15 -0.524650 1 Kr px 12 0.457008 1 Kr px + 16 -0.349946 1 Kr py 11 -0.315600 1 Kr pz + 13 0.304829 1 Kr py 9 0.150020 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.501797D-01 + MO Center= -2.6D-12, 1.3D-12, -8.4D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.094148 1 Kr px 12 -0.953083 1 Kr px + 16 -0.546276 1 Kr py 13 0.475846 1 Kr py + 17 0.346898 1 Kr pz 9 -0.312864 1 Kr px + 14 -0.302173 1 Kr pz 10 0.156204 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.556991D-01 + MO Center= 4.3D-12, 4.3D-12, 4.4D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.579398 1 Kr s 4 1.900227 1 Kr s + 24 -0.725402 1 Kr dxx 27 -0.725402 1 Kr dyy + 29 -0.725402 1 Kr dzz 3 -0.313772 1 Kr s + 2 0.191383 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.818783D-01 + MO Center= 4.8D-16, 1.6D-15, 1.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.664874 1 Kr dyz 26 0.560376 1 Kr dxz + 22 -0.368732 1 Kr dyz + + Vector 24 Occ=0.000000D+00 E= 5.818783D-01 + MO Center= 4.3D-16, -2.3D-16, 1.3D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.646684 1 Kr dxz 28 -0.539840 1 Kr dyz + 20 -0.364704 1 Kr dxz 25 -0.271324 1 Kr dxy + + Vector 25 Occ=0.000000D+00 E= 5.818783D-01 + MO Center= 2.4D-15, 6.7D-16, 4.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.000548 1 Kr dxx 27 -0.517961 1 Kr dyy + 29 -0.482587 1 Kr dzz 25 0.241636 1 Kr dxy + 18 -0.221599 1 Kr dxx 28 0.211197 1 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 5.818783D-01 + MO Center= 2.4D-16, 1.3D-15, 1.3D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.858357 1 Kr dyy 29 -0.844370 1 Kr dzz + 25 0.463211 1 Kr dxy 21 -0.190107 1 Kr dyy + 23 0.187009 1 Kr dzz + + Vector 27 Occ=0.000000D+00 E= 5.818783D-01 + MO Center= 1.1D-15, 1.1D-16, 3.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.664032 1 Kr dxy 19 -0.368546 1 Kr dxy + 29 0.292573 1 Kr dzz 26 0.285754 1 Kr dxz + 27 -0.167889 1 Kr dyy + + Vector 28 Occ=0.000000D+00 E= 1.907945D+00 + MO Center= 2.2D-14, 2.2D-14, 2.3D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.002253 1 Kr s 24 -1.965995 1 Kr dxx + 27 -1.965995 1 Kr dyy 29 -1.965995 1 Kr dzz + 3 -0.941052 1 Kr s 4 -0.538082 1 Kr s + 2 -0.163003 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.2s wall: 5.2s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 9 8 10 + overlap 1.000 1.000 0.933 0.860 0.904 1.000 0.859 0.956 0.850 0.773 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 11 14 13 15 16 17 18 20 21 + overlap 0.719 0.642 0.828 0.856 1.000 0.787 0.927 0.763 0.938 0.894 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 19 22 25 26 23 27 24 28 29 + overlap 0.930 1.000 0.973 0.962 0.771 0.748 0.891 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.38E-4 2.40E-4 2.42E-4 4.84E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.17E-2 6.30E-2 6.44E-2 6.44E-2 6.44E-2 6.44E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.21 0.21 0.21 0.22 0.22 0.22 4.30E-2 0.0 0.0 0.0 +dft:xcrho 40 50 60 3.00E-2 3.15E-2 3.30E-2 2.89E-2 3.02E-2 3.18E-2 5.29E-4 0.0 0.0 0.0 +dft:tabcd 40 50 60 1.90E-2 2.10E-2 2.30E-2 2.30E-2 2.36E-2 2.40E-2 4.00E-4 0.0 0.0 0.0 +dft:ebf 40 50 60 8.00E-3 1.05E-2 1.20E-2 1.07E-2 1.11E-2 1.18E-2 1.97E-4 0.0 0.0 0.0 +dft:excf 40 50 60 7.00E-3 1.05E-2 1.30E-2 9.70E-3 1.01E-2 1.06E-2 1.76E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.75E-3 2.00E-3 1.47E-3 1.47E-3 1.48E-3 1.34E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.65E-5 3.84E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.20E-3 1.21E-3 1.21E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 4.02E-3 4.03E-3 4.03E-3 8.06E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.21 0.21 0.21 0.22 0.22 0.22 4.32E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.50E-3 5.00E-3 3.07E-3 3.15E-3 3.17E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.75E-3 8.00E-3 7.77E-3 7.79E-3 7.79E-3 7.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.28 0.29 0.29 0.30 0.30 0.30 0.30 0.0 0.0 0.0 +dft:total 1 1 1 0.30 0.30 0.31 0.31 0.31 0.31 0.31 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 3.26D-05s + + + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.500000 + 2 T T T F F 1.000000 0.500000 + 3 F F F T F 0.000000 0.500000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F T 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -25404,12 +42184,15 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Becke 1988 Exchange Functional 0.500 non-local + Lee-Yang-Parr Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -25421,7 +42204,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25436,7 +42219,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -25445,18 +42228,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.50000000 Hartree-Fock Exchange - 1.00000000 BHLYP (BHANDHLYP, Gaussian inc.) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -25465,218 +42242,524 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 39.5 + Time prior to 1st pass: 39.5 - Time after variat. SCF: 406.9 - Time prior to 1st pass: 406.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.2311524372 -2.75D+03 4.45D-03 1.79D-01 407.8 - d= 0,ls=0.0,diis 2 -2753.2327860471 -1.63D-03 7.76D-04 1.09D-04 408.8 - d= 0,ls=0.0,diis 3 -2753.2328041985 -1.82D-05 2.14D-04 2.33D-05 409.7 - d= 0,ls=0.0,diis 4 -2753.2328070252 -2.83D-06 2.27D-05 2.38D-07 410.6 - d= 0,ls=0.0,diis 5 -2753.2328070567 -3.14D-08 1.65D-06 5.71D-10 411.6 + d= 0,ls=0.0,diis 1 -2753.2311505261 -2.75D+03 2.22D-03 4.49D-02 39.6 + 2.22D-03 4.49D-02 + d= 0,ls=0.0,diis 2 -2753.2327841806 -1.63D-03 3.88D-04 2.72D-05 39.7 + 3.88D-04 2.72D-05 + d= 0,ls=0.0,diis 3 -2753.2328042003 -2.00D-05 1.07D-04 5.81D-06 39.7 + 1.07D-04 5.81D-06 + d= 0,ls=0.0,diis 4 -2753.2328070197 -2.82D-06 1.14D-05 5.97D-08 39.8 + 1.14D-05 5.97D-08 + d= 0,ls=0.0,diis 5 -2753.2328070513 -3.17D-08 8.26D-07 1.43D-10 39.9 + 8.26D-07 1.43D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.232807056668 - One electron energy = -3827.891472106644 - Coulomb energy = 1170.044727241409 - Exchange-Corr. energy = -95.386062191433 + Total DFT energy = -2753.232807051339 + One electron energy = -3827.891468746267 + Coulomb energy = 1170.044723746273 + Exchange-Corr. energy = -95.386062051345 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987124 - Total iterative time = 4.7s + Total iterative time = 0.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.773575D+00 - MO Center= 8.9D-17, 8.3D-17, 4.4D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.773575D+00 + MO Center= 1.2D-16, -8.5D-17, 2.5D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.979544 1 Kr py 11 -0.426336 1 Kr pz - 7 -0.404257 1 Kr py 9 0.224519 1 Kr px - 8 0.175948 1 Kr pz - - Vector 9 Occ=2.000000D+00 E=-7.773575D+00 - MO Center= -1.4D-16, -9.0D-17, 2.3D-17, r^2= 9.7D-02 + 11 0.841214 1 Kr pz 9 0.617685 1 Kr px + 8 -0.347169 1 Kr pz 10 0.320159 1 Kr py + 6 -0.254918 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.773575D+00 + MO Center= -1.2D-16, 2.7D-16, 9.4D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.044055 1 Kr px 6 -0.430881 1 Kr px - 11 0.299612 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.489505D+00 - MO Center= -1.7D-16, -1.5D-17, -3.8D-17, r^2= 1.1D-01 + 9 0.893908 1 Kr px 11 -0.527936 1 Kr pz + 6 -0.368915 1 Kr px 10 -0.337477 1 Kr py + 8 0.217879 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.489505D+00 + MO Center= -7.4D-17, -5.4D-18, -1.4D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.675313 1 Kr dxy 22 0.377778 1 Kr dyz - - Vector 11 Occ=2.000000D+00 E=-3.489505D+00 - MO Center= 1.4D-16, -5.2D-17, -3.2D-16, r^2= 1.1D-01 + 18 0.971118 1 Kr dxx 23 -0.667253 1 Kr dzz + 21 -0.303866 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.489505D+00 + MO Center= -4.6D-17, -1.8D-16, -1.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.382978 1 Kr dyz 20 -0.979519 1 Kr dxz - 19 -0.294880 1 Kr dxy - - Vector 12 Occ=2.000000D+00 E=-3.489505D+00 - MO Center= 1.0D-16, 8.0D-17, 1.1D-16, r^2= 1.1D-01 + 21 0.943256 1 Kr dyy 23 -0.731177 1 Kr dzz + 18 -0.212078 1 Kr dxx 22 0.159549 1 Kr dyz + + Vector 12 Occ=1.000000D+00 E=-3.489505D+00 + MO Center= -4.7D-18, -1.4D-17, 8.5D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.415774 1 Kr dxz 22 0.948715 1 Kr dyz - 19 -0.246706 1 Kr dxy - - Vector 13 Occ=2.000000D+00 E=-3.489505D+00 - MO Center= -9.6D-17, -5.2D-17, 3.5D-17, r^2= 1.1D-01 + 20 1.334824 1 Kr dxz 22 1.078280 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.489505D+00 + MO Center= -9.9D-17, 1.4D-16, -7.5D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.922903 1 Kr dzz 18 -0.774188 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.489505D+00 - MO Center= 5.7D-17, 3.7D-17, -1.5D-17, r^2= 1.1D-01 + 22 1.280156 1 Kr dyz 20 -1.039584 1 Kr dxz + 19 0.486652 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.489505D+00 + MO Center= -1.2D-16, -8.2D-17, 1.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.982742 1 Kr dyy 18 -0.619177 1 Kr dxx - 23 -0.363565 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-1.000274D+00 - MO Center= 2.1D-15, 2.3D-16, 2.4D-15, r^2= 8.3D-01 + 19 1.651620 1 Kr dxy 22 -0.370109 1 Kr dyz + 20 0.316430 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-1.000274D+00 + MO Center= 2.3D-16, -8.3D-16, -2.9D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.663885 1 Kr s 3 0.480006 1 Kr s 5 -0.451970 1 Kr s 2 0.170313 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-4.451662D-01 - MO Center= -1.6D-15, -6.5D-16, -5.0D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-4.451662D-01 + MO Center= 5.0D-16, 7.2D-17, 4.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.793590 1 Kr px 9 0.368601 1 Kr px - 13 0.287248 1 Kr py 14 0.258835 1 Kr pz - 15 0.242108 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-4.451662D-01 - MO Center= 1.3D-15, 8.6D-16, -4.9D-17, r^2= 1.2D+00 + 14 0.839491 1 Kr pz 11 0.389921 1 Kr pz + 17 0.256111 1 Kr pz 12 0.231609 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-4.451662D-01 + MO Center= 2.0D-17, 5.1D-16, 3.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.836940 1 Kr pz 11 0.388736 1 Kr pz - 17 0.255333 1 Kr pz 12 -0.202636 1 Kr px - 13 -0.194324 1 Kr py - - Vector 18 Occ=2.000000D+00 E=-4.451662D-01 - MO Center= 2.9D-16, 7.6D-16, 1.7D-15, r^2= 1.2D+00 + 13 0.870855 1 Kr py 10 0.404488 1 Kr py + 16 0.265680 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-4.451662D-01 + MO Center= -3.0D-17, -8.9D-17, -7.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.811799 1 Kr py 10 0.377059 1 Kr py - 12 -0.329311 1 Kr px 16 0.247663 1 Kr py - 9 -0.152956 1 Kr px - + 12 0.850954 1 Kr px 9 0.395245 1 Kr px + 15 0.259608 1 Kr px 14 -0.234881 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 3.385252D-01 - MO Center= 1.1D-13, -3.2D-15, 1.1D-14, r^2= 3.6D+00 + MO Center= -5.0D-14, -9.1D-14, 4.9D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.265126 1 Kr px 12 -1.100499 1 Kr px - 9 -0.360670 1 Kr px - + 16 1.007165 1 Kr py 13 -0.876106 1 Kr py + 15 0.555725 1 Kr px 17 -0.541883 1 Kr pz + 12 -0.483410 1 Kr px 14 0.471370 1 Kr pz + 10 -0.287129 1 Kr py 9 -0.158430 1 Kr px + 11 0.154483 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 3.385252D-01 - MO Center= -1.2D-14, -1.3D-14, 1.1D-13, r^2= 3.6D+00 + MO Center= 1.4D-14, -2.0D-14, -2.4D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.256820 1 Kr pz 14 -1.093274 1 Kr pz - 11 -0.358302 1 Kr pz - + 17 0.889183 1 Kr pz 14 -0.773476 1 Kr pz + 16 0.756468 1 Kr py 13 -0.658031 1 Kr py + 15 -0.503945 1 Kr px 12 0.438368 1 Kr px + 11 -0.253494 1 Kr pz 10 -0.215658 1 Kr py + Vector 21 Occ=0.000000D+00 E= 3.385252D-01 - MO Center= 1.3D-15, 7.2D-14, 8.7D-15, r^2= 3.6D+00 + MO Center= 3.5D-14, -6.1D-15, 2.5D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.262700 1 Kr py 13 -1.098389 1 Kr py - 10 -0.359978 1 Kr py - - Vector 22 Occ=0.000000D+00 E= 3.464002D-01 - MO Center= -1.1D-13, -5.6D-14, -1.3D-13, r^2= 2.8D+00 + 15 1.026674 1 Kr px 12 -0.893076 1 Kr px + 17 0.729771 1 Kr pz 14 -0.634809 1 Kr pz + 9 -0.292690 1 Kr px 11 -0.208048 1 Kr pz + 16 -0.173852 1 Kr py 13 0.151229 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.464001D-01 + MO Center= 1.3D-15, 1.2D-13, -5.0D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.583927 1 Kr s 4 1.898767 1 Kr s 24 -0.727283 1 Kr dxx 27 -0.727283 1 Kr dyy 29 -0.727283 1 Kr dzz 3 -0.315948 1 Kr s 2 0.190772 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.733242D-01 - MO Center= -7.9D-16, -9.9D-16, -1.3D-15, r^2= 1.2D+00 + MO Center= 1.7D-17, 3.8D-16, 2.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.834693 1 Kr dzz 26 0.634620 1 Kr dxz - 27 -0.630622 1 Kr dyy 25 -0.606136 1 Kr dxy - 28 -0.272069 1 Kr dyz 24 -0.204071 1 Kr dxx - 23 -0.184617 1 Kr dzz - + 26 1.448075 1 Kr dxz 25 -0.574459 1 Kr dxy + 27 -0.436842 1 Kr dyy 24 0.386127 1 Kr dxx + 20 -0.320284 1 Kr dxz + Vector 24 Occ=0.000000D+00 E= 5.733242D-01 - MO Center= -3.2D-16, -4.3D-16, -1.1D-15, r^2= 1.2D+00 + MO Center= -2.5D-16, 9.1D-17, 3.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.178300 1 Kr dxy 28 0.835673 1 Kr dyz - 26 -0.545444 1 Kr dxz 29 0.480691 1 Kr dzz - 27 -0.338848 1 Kr dyy 19 -0.260615 1 Kr dxy - 22 -0.184833 1 Kr dyz - + 27 0.918415 1 Kr dyy 26 0.670276 1 Kr dxz + 29 -0.596651 1 Kr dzz 24 -0.321763 1 Kr dxx + 25 -0.237263 1 Kr dxy 21 -0.203134 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 5.733242D-01 - MO Center= -8.6D-17, -4.0D-17, 2.0D-17, r^2= 1.2D+00 + MO Center= 6.3D-17, 7.3D-17, -8.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.386841 1 Kr dxz 28 1.027489 1 Kr dyz - 20 -0.306740 1 Kr dxz 22 -0.227259 1 Kr dyz - 29 -0.183837 1 Kr dzz 25 0.156126 1 Kr dxy - + 24 0.886281 1 Kr dxx 29 -0.824231 1 Kr dzz + 26 -0.373624 1 Kr dxz 18 -0.196027 1 Kr dxx + 25 0.193678 1 Kr dxy 23 0.182303 1 Kr dzz + Vector 26 Occ=0.000000D+00 E= 5.733242D-01 - MO Center= 8.9D-16, -2.0D-16, -3.8D-16, r^2= 1.2D+00 + MO Center= -1.8D-16, -5.8D-16, -5.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.155891 1 Kr dxy 28 -1.133288 1 Kr dyz - 26 0.701470 1 Kr dxz 19 -0.255659 1 Kr dxy - 22 0.250660 1 Kr dyz 20 -0.155151 1 Kr dxz - + 28 1.722807 1 Kr dyz 22 -0.381049 1 Kr dyz + 25 0.310659 1 Kr dxy 26 0.223695 1 Kr dxz + Vector 27 Occ=0.000000D+00 E= 5.733242D-01 - MO Center= -9.8D-16, -2.9D-16, -1.8D-17, r^2= 1.2D+00 + MO Center= -5.8D-16, 3.1D-16, 1.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.987125 1 Kr dxx 27 -0.710696 1 Kr dyy - 29 -0.276428 1 Kr dzz 18 -0.218331 1 Kr dxx - 21 0.157191 1 Kr dyy - + 25 1.611190 1 Kr dxy 26 0.616787 1 Kr dxz + 28 -0.370732 1 Kr dyz 19 -0.356362 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 1.896503D+00 - MO Center= 2.1D-16, -5.9D-17, 2.3D-16, r^2= 1.7D+00 + MO Center= 2.2D-16, 8.8D-17, -2.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.998943 1 Kr s 24 -1.965678 1 Kr dxx 27 -1.965678 1 Kr dyy 29 -1.965678 1 Kr dzz 3 -0.936183 1 Kr s 4 -0.540196 1 Kr s 2 -0.162886 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.773575D+00 + MO Center= -2.6D-16, -1.8D-16, -5.9D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.763462 1 Kr py 11 -0.699518 1 Kr pz + 9 0.345656 1 Kr px 7 -0.315080 1 Kr py + 8 0.288691 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.773575D+00 + MO Center= 2.3D-16, 8.8D-17, 7.1D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.822700 1 Kr pz 10 0.539748 1 Kr py + 9 0.472773 1 Kr px 8 -0.339528 1 Kr pz + 7 -0.222754 1 Kr py 6 -0.195113 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.489505D+00 + MO Center= -7.1D-17, 2.4D-17, 1.1D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.900037 1 Kr dxx 21 -0.680726 1 Kr dyy + 22 0.567136 1 Kr dyz 23 -0.219311 1 Kr dzz + + Vector 11 Occ=1.000000D+00 E=-3.489505D+00 + MO Center= -3.6D-18, 9.8D-17, 4.2D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.966518 1 Kr dzz 21 -0.681262 1 Kr dyy + 18 -0.285256 1 Kr dxx + + Vector 12 Occ=1.000000D+00 E=-3.489505D+00 + MO Center= 1.3D-17, -9.4D-18, -5.4D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.596630 1 Kr dyz 19 -0.311425 1 Kr dxy + 18 -0.309430 1 Kr dxx 21 0.242755 1 Kr dyy + + Vector 13 Occ=1.000000D+00 E=-3.489505D+00 + MO Center= -2.2D-17, 1.4D-17, 1.0D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.392668 1 Kr dxy 20 0.972511 1 Kr dxz + 22 0.272879 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.489505D+00 + MO Center= 6.1D-17, 7.9D-17, -9.3D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.418535 1 Kr dxz 19 -0.963449 1 Kr dxy + + Vector 15 Occ=1.000000D+00 E=-1.000274D+00 + MO Center= 5.9D-16, -1.2D-15, 1.6D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.663885 1 Kr s 3 0.480006 1 Kr s + 5 -0.451970 1 Kr s 2 0.170313 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-4.451662D-01 + MO Center= -1.4D-16, -5.5D-16, 5.1D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.780481 1 Kr pz 11 0.362512 1 Kr pz + 13 0.348595 1 Kr py 17 0.238109 1 Kr pz + 12 -0.220503 1 Kr px 10 0.161913 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-4.451662D-01 + MO Center= -2.1D-16, -2.9D-17, 9.9D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.723862 1 Kr px 13 0.504851 1 Kr py + 9 0.336214 1 Kr px 10 0.234490 1 Kr py + 15 0.220835 1 Kr px 16 0.154020 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-4.451662D-01 + MO Center= 7.7D-16, 9.5D-16, -4.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.634742 1 Kr py 12 -0.454635 1 Kr px + 14 -0.411947 1 Kr pz 10 0.294820 1 Kr py + 9 -0.211166 1 Kr px 16 0.193647 1 Kr py + 11 -0.191338 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 3.385252D-01 + MO Center= -7.2D-15, -3.2D-14, 6.8D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.143896 1 Kr pz 14 -0.995044 1 Kr pz + 16 -0.539446 1 Kr py 13 0.469249 1 Kr py + 11 -0.326109 1 Kr pz 10 0.153789 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 3.385252D-01 + MO Center= 1.8D-14, -8.7D-14, -3.9D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.140344 1 Kr py 13 -0.991955 1 Kr py + 17 0.510576 1 Kr pz 14 -0.444137 1 Kr pz + 10 -0.325096 1 Kr py 15 -0.236170 1 Kr px + 12 0.205438 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.385252D-01 + MO Center= 2.0D-14, 2.7D-15, 3.5D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.242467 1 Kr px 12 -1.080788 1 Kr px + 9 -0.354210 1 Kr px 17 0.218319 1 Kr pz + 14 -0.189910 1 Kr pz 16 0.159570 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.464001D-01 + MO Center= -3.0D-14, 1.2D-13, -3.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.583927 1 Kr s 4 1.898767 1 Kr s + 24 -0.727283 1 Kr dxx 27 -0.727283 1 Kr dyy + 29 -0.727283 1 Kr dzz 3 -0.315948 1 Kr s + 2 0.190772 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.733242D-01 + MO Center= 1.1D-16, 1.3D-15, -6.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.707126 1 Kr dyz 22 -0.377581 1 Kr dyz + 25 -0.213588 1 Kr dxy 29 0.214640 1 Kr dzz + 24 -0.172706 1 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 5.733242D-01 + MO Center= -8.3D-17, -1.4D-15, 2.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.988538 1 Kr dxx 29 -0.623462 1 Kr dzz + 27 -0.365076 1 Kr dyy 28 0.325976 1 Kr dyz + 18 -0.218644 1 Kr dxx + + Vector 25 Occ=0.000000D+00 E= 5.733242D-01 + MO Center= 2.1D-16, -4.3D-16, -1.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.917770 1 Kr dyy 29 -0.740029 1 Kr dzz + 25 -0.486974 1 Kr dxy 21 -0.202992 1 Kr dyy + 24 -0.177741 1 Kr dxx 23 0.163679 1 Kr dzz + + Vector 26 Occ=0.000000D+00 E= 5.733242D-01 + MO Center= -3.9D-16, 2.5D-16, -3.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.658443 1 Kr dxy 19 -0.366813 1 Kr dxy + 26 0.315563 1 Kr dxz 28 0.275588 1 Kr dyz + 27 0.223453 1 Kr dyy 29 -0.212343 1 Kr dzz + + Vector 27 Occ=0.000000D+00 E= 5.733242D-01 + MO Center= -1.5D-15, -4.9D-17, -2.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.731449 1 Kr dxz 20 -0.382960 1 Kr dxz + 25 -0.268014 1 Kr dxy + + Vector 28 Occ=0.000000D+00 E= 1.896503D+00 + MO Center= 1.1D-16, 6.5D-17, -2.2D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.998943 1 Kr s 24 -1.965678 1 Kr dxx + 27 -1.965678 1 Kr dyy 29 -1.965678 1 Kr dzz + 3 -0.936183 1 Kr s 4 -0.540196 1 Kr s + 2 -0.162886 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.4s wall: 5.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 9 7 10 + overlap 1.000 1.000 0.655 0.822 0.823 1.000 0.929 0.971 0.921 0.836 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 14 14 13 15 16 18 17 19 20 + overlap 0.867 0.588 0.719 0.846 1.000 0.711 0.613 0.796 0.765 0.888 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 27 25 24 23 26 28 29 + overlap 0.870 1.000 0.888 0.923 0.902 0.923 0.881 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.45E-4 2.48E-4 2.49E-4 4.98E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.22E-2 6.40E-2 6.43E-2 6.43E-2 6.43E-2 6.43E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.39 0.39 0.40 0.40 0.40 0.40 7.95E-2 0.0 0.0 0.0 +dft:xcrho 40 50 55 8.30E-2 8.37E-2 8.40E-2 7.89E-2 8.18E-2 8.37E-2 1.52E-3 0.0 0.0 0.0 +dft:tabcd 40 50 55 0.11 0.11 0.12 0.11 0.11 0.12 2.14E-3 0.0 0.0 0.0 +dft:ebf 40 50 55 3.20E-2 3.72E-2 4.00E-2 3.42E-2 3.54E-2 3.66E-2 6.65E-4 0.0 0.0 0.0 +dft:excf 40 50 55 1.10E-2 1.40E-2 1.60E-2 1.47E-2 1.55E-2 1.60E-2 2.91E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 1.49E-3 1.49E-3 1.49E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.89E-5 4.01E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 1.21E-3 1.21E-3 1.22E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 4.50E-3 5.00E-3 4.04E-3 4.04E-3 4.04E-3 8.08E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.39 0.40 0.40 0.40 0.40 0.40 7.97E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 3.06E-3 3.13E-3 3.16E-3 4.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.50E-3 8.00E-3 7.74E-3 7.76E-3 7.76E-3 7.76E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.47 0.47 0.48 0.48 0.48 0.48 0.48 0.0 0.0 0.0 +dft:total 1 1 1 0.48 0.48 0.49 0.50 0.50 0.50 0.50 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.30D-04s + + + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 1.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F T 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 T T F F F 1.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -25694,12 +42777,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + BOP Method XC Functional + Becke 1988 Exchange Functional 1.000 + OP_Becke88 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -25711,7 +42795,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25726,7 +42810,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -25735,17 +42819,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 BOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -25754,224 +42833,530 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 40.0 + Time prior to 1st pass: 40.0 - Time after variat. SCF: 412.2 - Time prior to 1st pass: 412.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.2134035047 -2.75D+03 9.10D-03 7.25D-01 413.1 - d= 0,ls=0.0,diis 2 -2753.2193404208 -5.94D-03 2.01D-03 1.22D-03 413.9 - d= 0,ls=0.0,diis 3 -2753.2194199497 -7.95D-05 9.77D-04 1.74D-04 414.7 - d= 0,ls=0.0,diis 4 -2753.2194461537 -2.62D-05 2.71D-04 3.89D-05 415.6 - d= 0,ls=0.0,diis 5 -2753.2194511841 -5.03D-06 7.17D-07 1.55D-10 416.4 - d= 0,ls=0.0,diis 6 -2753.2194511841 -3.14D-11 2.28D-09 3.62D-15 417.2 + d= 0,ls=0.0,diis 1 -2753.2133997342 -2.75D+03 4.55D-03 1.81D-01 40.1 + 4.55D-03 1.81D-01 + d= 0,ls=0.0,diis 2 -2753.2193366628 -5.94D-03 1.00D-03 3.04D-04 40.2 + 1.00D-03 3.04D-04 + d= 0,ls=0.0,diis 3 -2753.2194199681 -8.33D-05 4.89D-04 4.35D-05 40.2 + 4.89D-04 4.35D-05 + d= 0,ls=0.0,diis 4 -2753.2194461446 -2.62D-05 1.36D-04 9.72D-06 40.3 + 1.36D-04 9.72D-06 + d= 0,ls=0.0,diis 5 -2753.2194511737 -5.03D-06 3.59D-07 3.80D-11 40.4 + 3.59D-07 3.80D-11 + d= 0,ls=0.0,diis 6 -2753.2194511738 -3.09D-11 3.73D-09 6.60D-15 40.5 + 3.73D-09 6.60D-15 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.219451184123 - One electron energy = -3827.502620067604 - Coulomb energy = 1169.623979053211 - Exchange-Corr. energy = -95.340810169730 + Total DFT energy = -2753.219451173771 + One electron energy = -3827.502619128832 + Coulomb energy = 1169.623978075432 + Exchange-Corr. energy = -95.340810120371 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987062 - Total iterative time = 5.0s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.129491D+00 - MO Center= -1.0D-16, 5.0D-17, -1.6D-16, r^2= 9.8D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.129491D+00 + MO Center= -2.6D-17, 2.1D-16, -1.9D-16, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.033582 1 Kr pz 8 -0.426177 1 Kr pz - 10 -0.272543 1 Kr py 9 0.212721 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-7.129491D+00 - MO Center= 1.4D-17, 7.6D-17, 2.3D-16, r^2= 9.8D-02 + 11 0.657585 1 Kr pz 10 0.645739 1 Kr py + 9 0.581742 1 Kr px 8 -0.271142 1 Kr pz + 7 -0.266258 1 Kr py 6 -0.239870 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.129491D+00 + MO Center= 1.0D-16, -2.5D-16, 8.0D-17, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.898219 1 Kr py 9 -0.513511 1 Kr px - 7 -0.370363 1 Kr py 11 0.342534 1 Kr pz - 6 0.211736 1 Kr px - - Vector 10 Occ=2.000000D+00 E=-3.084759D+00 - MO Center= -4.7D-17, 2.0D-17, -9.3D-17, r^2= 1.1D-01 + 10 0.774275 1 Kr py 11 -0.766983 1 Kr pz + 7 -0.319257 1 Kr py 8 0.316250 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.084759D+00 + MO Center= 4.6D-17, 5.8D-18, -3.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.454628 1 Kr dyz 19 0.905703 1 Kr dxy - 20 -0.156413 1 Kr dxz - - Vector 11 Occ=2.000000D+00 E=-3.084759D+00 - MO Center= 7.3D-17, -5.0D-17, -2.1D-17, r^2= 1.1D-01 + 18 0.933221 1 Kr dxx 21 -0.569767 1 Kr dyy + 22 0.455633 1 Kr dyz 23 -0.363454 1 Kr dzz + 20 0.300772 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.084759D+00 + MO Center= -4.9D-17, 5.9D-17, 1.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.357152 1 Kr dxy 22 -0.766566 1 Kr dyz - 20 0.728908 1 Kr dxz - - Vector 12 Occ=2.000000D+00 E=-3.084759D+00 - MO Center= 3.9D-17, 2.5D-17, -1.2D-17, r^2= 1.1D-01 + 22 -0.957619 1 Kr dyz 19 0.942114 1 Kr dxy + 20 -0.922727 1 Kr dxz 21 -0.289051 1 Kr dyy + 18 0.261015 1 Kr dxx + + Vector 12 Occ=1.000000D+00 E=-3.084759D+00 + MO Center= 3.0D-17, -5.8D-17, 1.0D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.550625 1 Kr dxz 19 -0.546630 1 Kr dxy - 22 0.506912 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.084759D+00 - MO Center= -1.1D-16, -2.0D-17, 9.1D-17, r^2= 1.1D-01 + 23 0.819905 1 Kr dzz 21 -0.713198 1 Kr dyy + 20 0.483080 1 Kr dxz 22 -0.433050 1 Kr dyz + 19 -0.394345 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.084759D+00 + MO Center= -2.5D-17, 3.6D-17, -2.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.951786 1 Kr dzz 18 -0.722085 1 Kr dxx - 21 -0.229701 1 Kr dyy - - Vector 14 Occ=2.000000D+00 E=-3.084759D+00 - MO Center= 1.3D-17, -2.2D-17, -4.9D-18, r^2= 1.1D-01 + 22 1.271245 1 Kr dyz 20 -0.791561 1 Kr dxz + 19 0.419222 1 Kr dxy 23 0.421111 1 Kr dzz + 21 -0.262003 1 Kr dyy 18 -0.159107 1 Kr dxx + + Vector 14 Occ=1.000000D+00 E=-3.084759D+00 + MO Center= -5.6D-18, -7.5D-18, -7.0D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.966473 1 Kr dyy 18 -0.682228 1 Kr dxx - 23 -0.284245 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-8.075045D-01 - MO Center= 1.3D-16, 1.6D-16, -3.5D-16, r^2= 8.2D-01 + 19 1.317005 1 Kr dxy 20 1.076636 1 Kr dxz + 22 0.180936 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-8.075045D-01 + MO Center= 1.9D-18, 9.3D-16, 4.0D-16, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.680197 1 Kr s 3 0.483776 1 Kr s 5 -0.449855 1 Kr s 2 0.175223 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.321658D-01 - MO Center= -2.6D-15, 5.9D-15, 1.4D-14, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.321658D-01 + MO Center= 6.6D-16, 5.3D-16, -5.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.845917 1 Kr pz 11 0.395678 1 Kr pz - 17 0.258881 1 Kr pz 13 -0.200108 1 Kr py - 12 -0.150491 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-3.321658D-01 - MO Center= 4.2D-16, 8.5D-16, -5.3D-16, r^2= 1.2D+00 + 14 0.879212 1 Kr pz 11 0.411252 1 Kr pz + 17 0.269070 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-3.321658D-01 + MO Center= -1.1D-15, -5.7D-16, -1.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.830197 1 Kr py 10 0.388325 1 Kr py - 16 0.254070 1 Kr py 14 0.230172 1 Kr pz - 12 0.189897 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-3.321658D-01 - MO Center= -2.8D-16, -4.0D-16, -8.3D-16, r^2= 1.2D+00 + 12 0.866554 1 Kr px 9 0.405331 1 Kr px + 15 0.265197 1 Kr px 13 0.163173 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-3.321658D-01 + MO Center= 4.8D-16, -7.0D-16, 2.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.848268 1 Kr px 9 0.396778 1 Kr px - 15 0.259600 1 Kr px 13 -0.221352 1 Kr py - - Vector 19 Occ=0.000000D+00 E= 2.735399D-01 - MO Center= -4.4D-15, -1.0D-15, -2.5D-13, r^2= 3.6D+00 + 13 0.864050 1 Kr py 10 0.404160 1 Kr py + 16 0.264430 1 Kr py 12 -0.164794 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 2.735400D-01 + MO Center= 1.7D-13, 5.2D-14, 2.2D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.271165 1 Kr pz 14 -1.106344 1 Kr pz - 11 -0.364796 1 Kr pz - - Vector 20 Occ=0.000000D+00 E= 2.735399D-01 - MO Center= 3.1D-14, 1.6D-13, -1.1D-15, r^2= 3.6D+00 + 17 0.987722 1 Kr pz 14 -0.859653 1 Kr pz + 15 0.765809 1 Kr px 12 -0.666513 1 Kr px + 11 -0.283454 1 Kr pz 16 0.233324 1 Kr py + 9 -0.219770 1 Kr px 13 -0.203071 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 2.735400D-01 + MO Center= -6.0D-14, 2.0D-13, -8.4D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.247774 1 Kr py 13 -1.085986 1 Kr py - 10 -0.358083 1 Kr py 15 0.243871 1 Kr px - 12 -0.212250 1 Kr px - - Vector 21 Occ=0.000000D+00 E= 2.735399D-01 - MO Center= 1.4D-13, -2.8D-14, -2.4D-15, r^2= 3.6D+00 + 16 1.218357 1 Kr py 13 -1.060383 1 Kr py + 15 -0.363413 1 Kr px 10 -0.349641 1 Kr py + 12 0.316292 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.735400D-01 + MO Center= 1.5D-13, 4.5D-14, -1.3D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.247561 1 Kr px 12 -1.085800 1 Kr px - 9 -0.358022 1 Kr px 16 -0.244004 1 Kr py - 13 0.212366 1 Kr py - + 15 0.947611 1 Kr px 12 -0.824742 1 Kr px + 17 -0.800542 1 Kr pz 14 0.696742 1 Kr pz + 16 0.278685 1 Kr py 9 -0.271943 1 Kr px + 13 -0.242550 1 Kr py 11 0.229737 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 2.758633D-01 - MO Center= -1.7D-13, -1.3D-13, 2.5D-13, r^2= 2.7D+00 + MO Center= -2.7D-13, -3.0D-13, -9.1D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.499903 1 Kr s 4 1.906602 1 Kr s 24 -0.684524 1 Kr dxx 27 -0.684524 1 Kr dyy 29 -0.684524 1 Kr dzz 3 -0.301976 1 Kr s 2 0.194968 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.682138D-01 - MO Center= -1.8D-15, -3.1D-15, 3.4D-16, r^2= 1.2D+00 + MO Center= -5.9D-18, -3.3D-16, 2.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.382856 1 Kr dyz 25 -0.873693 1 Kr dxy - 26 0.445138 1 Kr dxz 22 -0.310934 1 Kr dyz - 24 -0.281889 1 Kr dxx 19 0.196449 1 Kr dxy - 29 0.170185 1 Kr dzz - + 28 1.599473 1 Kr dyz 25 -0.617556 1 Kr dxy + 22 -0.359640 1 Kr dyz 27 -0.224933 1 Kr dyy + 26 -0.154908 1 Kr dxz + Vector 24 Occ=0.000000D+00 E= 4.682138D-01 - MO Center= 4.4D-15, -4.5D-15, -1.5D-15, r^2= 1.2D+00 + MO Center= 1.1D-15, -6.4D-16, 1.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.010034 1 Kr dxz 27 0.745654 1 Kr dyy - 24 -0.546043 1 Kr dxx 25 0.434243 1 Kr dxy - 28 -0.344722 1 Kr dyz 20 -0.227105 1 Kr dxz - 29 -0.199611 1 Kr dzz 21 -0.167660 1 Kr dyy - + 24 0.863843 1 Kr dxx 27 -0.759462 1 Kr dyy + 26 0.524149 1 Kr dxz 25 0.397489 1 Kr dxy + 18 -0.194234 1 Kr dxx 21 0.170764 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 4.682138D-01 - MO Center= -9.0D-16, 2.4D-15, -3.3D-15, r^2= 1.2D+00 + MO Center= -6.0D-16, -4.4D-17, 2.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.166105 1 Kr dxy 28 0.969367 1 Kr dyz - 24 0.454460 1 Kr dxx 29 -0.426731 1 Kr dzz - 19 -0.262198 1 Kr dxy 22 -0.217961 1 Kr dyz - 26 0.193153 1 Kr dxz - + 29 0.867330 1 Kr dzz 26 0.778186 1 Kr dxz + 24 -0.526719 1 Kr dxx 25 0.452946 1 Kr dxy + 27 -0.340611 1 Kr dyy 23 -0.195018 1 Kr dzz + 20 -0.174974 1 Kr dxz + Vector 26 Occ=0.000000D+00 E= 4.682138D-01 - MO Center= -2.1D-15, -7.7D-17, -1.0D-15, r^2= 1.2D+00 + MO Center= 2.4D-16, 1.1D-15, 1.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.338494 1 Kr dxz 27 -0.642339 1 Kr dyy - 24 0.324808 1 Kr dxx 29 0.317531 1 Kr dzz - 20 -0.300959 1 Kr dxz 28 -0.291973 1 Kr dyz - + 26 1.159512 1 Kr dxz 25 0.579370 1 Kr dxy + 28 0.561942 1 Kr dyz 27 0.543260 1 Kr dyy + 29 -0.513639 1 Kr dzz 20 -0.260715 1 Kr dxz + Vector 27 Occ=0.000000D+00 E= 4.682138D-01 - MO Center= 1.7D-15, -1.3D-15, -6.3D-15, r^2= 1.2D+00 + MO Center= -7.4D-16, -2.8D-16, -7.0D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.896079 1 Kr dxy 29 0.828731 1 Kr dzz - 24 -0.590652 1 Kr dxx 26 -0.261522 1 Kr dxz - 28 0.244008 1 Kr dyz 27 -0.238079 1 Kr dyy - 19 -0.201482 1 Kr dxy 23 -0.186339 1 Kr dzz - + 25 1.426668 1 Kr dxy 26 -0.931029 1 Kr dxz + 28 0.461533 1 Kr dyz 19 -0.320785 1 Kr dxy + 20 0.209341 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.735610D+00 - MO Center= -1.2D-16, 2.3D-17, 8.8D-17, r^2= 1.7D+00 + MO Center= -3.8D-16, -3.1D-17, -3.7D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.071021 1 Kr s 24 -1.979926 1 Kr dxx 27 -1.979926 1 Kr dyy 29 -1.979926 1 Kr dzz 3 -0.950625 1 Kr s 4 -0.494250 1 Kr s 2 -0.159016 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.129491D+00 + MO Center= -5.3D-16, -2.7D-17, 6.6D-17, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.993288 1 Kr px 10 -0.413099 1 Kr py + 6 -0.409563 1 Kr px 11 -0.174780 1 Kr pz + 7 0.170333 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.129491D+00 + MO Center= -1.6D-17, -1.9D-16, -1.1D-16, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.804657 1 Kr py 11 0.589996 1 Kr pz + 9 0.438466 1 Kr px 7 -0.331785 1 Kr py + 8 -0.243273 1 Kr pz 6 -0.180793 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.084759D+00 + MO Center= -1.0D-17, -2.5D-17, -5.8D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.982336 1 Kr dzz 18 -0.576837 1 Kr dxx + 21 -0.405499 1 Kr dyy 19 -0.169002 1 Kr dxy + + Vector 11 Occ=1.000000D+00 E=-3.084759D+00 + MO Center= 3.4D-17, -6.8D-17, -1.3D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.046486 1 Kr dyz 21 -0.713867 1 Kr dyy + 18 0.617278 1 Kr dxx 19 -0.226262 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.084759D+00 + MO Center= 5.0D-17, 1.3D-16, 2.7D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.340969 1 Kr dyz 21 0.549063 1 Kr dyy + 18 -0.521824 1 Kr dxx + + Vector 13 Occ=1.000000D+00 E=-3.084759D+00 + MO Center= -3.9D-17, 2.3D-20, -7.9D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.599716 1 Kr dxy 20 -0.547548 1 Kr dxz + 22 0.240078 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.084759D+00 + MO Center= 3.7D-17, -1.8D-17, -5.0D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.625767 1 Kr dxz 19 0.558226 1 Kr dxy + + Vector 15 Occ=1.000000D+00 E=-8.075045D-01 + MO Center= -1.2D-16, 1.2D-15, 5.0D-17, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.680197 1 Kr s 3 0.483776 1 Kr s + 5 -0.449855 1 Kr s 2 0.175223 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.321658D-01 + MO Center= 1.5D-15, -1.6D-15, 8.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.597220 1 Kr pz 13 -0.522912 1 Kr py + 12 0.384914 1 Kr px 11 0.279350 1 Kr pz + 10 -0.244592 1 Kr py 17 0.182771 1 Kr pz + 9 0.180044 1 Kr px 16 -0.160030 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-3.321658D-01 + MO Center= -5.3D-16, -8.6D-16, -7.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.707597 1 Kr py 14 0.480988 1 Kr pz + 10 0.330979 1 Kr py 11 0.224982 1 Kr pz + 16 0.216550 1 Kr py 12 0.214997 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-3.321658D-01 + MO Center= 1.2D-15, 5.3D-16, 5.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.764123 1 Kr px 14 -0.436172 1 Kr pz + 9 0.357419 1 Kr px 15 0.233849 1 Kr px + 11 -0.204020 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 2.735400D-01 + MO Center= -2.5D-14, 2.8D-13, -1.7D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.264402 1 Kr py 13 -1.100458 1 Kr py + 10 -0.362855 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 2.735400D-01 + MO Center= -4.5D-15, 4.8D-16, 1.7D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.228804 1 Kr pz 14 -1.069476 1 Kr pz + 11 -0.352639 1 Kr pz 15 -0.323318 1 Kr px + 12 0.281396 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.735400D-01 + MO Center= 9.1D-14, 8.8D-15, 2.4D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.224669 1 Kr px 12 -1.065877 1 Kr px + 9 -0.351452 1 Kr px 17 0.317653 1 Kr pz + 14 -0.276465 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 2.758633D-01 + MO Center= -6.1D-14, -2.9D-13, -2.2D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.499903 1 Kr s 4 1.906602 1 Kr s + 24 -0.684524 1 Kr dxx 27 -0.684524 1 Kr dyy + 29 -0.684524 1 Kr dzz 3 -0.301976 1 Kr s + 2 0.194968 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.682138D-01 + MO Center= -1.3D-15, 9.0D-17, -9.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.954820 1 Kr dxx 29 -0.765988 1 Kr dzz + 18 -0.214690 1 Kr dxx 27 -0.188832 1 Kr dyy + 23 0.172232 1 Kr dzz 26 0.163073 1 Kr dxz + + Vector 24 Occ=0.000000D+00 E= 4.682138D-01 + MO Center= 2.6D-16, -3.0D-16, -4.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.944865 1 Kr dyy 29 -0.653368 1 Kr dzz + 25 0.483954 1 Kr dxy 24 -0.291497 1 Kr dxx + 28 -0.261173 1 Kr dyz 21 -0.212452 1 Kr dyy + + Vector 25 Occ=0.000000D+00 E= 4.682138D-01 + MO Center= -7.2D-17, -3.5D-16, 2.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.392443 1 Kr dxy 28 -0.856924 1 Kr dyz + 26 0.398555 1 Kr dxz 19 -0.313089 1 Kr dxy + 27 -0.307412 1 Kr dyy 22 0.192679 1 Kr dyz + 29 0.155657 1 Kr dzz 24 0.151754 1 Kr dxx + + Vector 26 Occ=0.000000D+00 E= 4.682138D-01 + MO Center= 1.9D-16, 7.0D-17, -4.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.675901 1 Kr dxz 25 -0.474506 1 Kr dxy + 20 -0.376825 1 Kr dxz + + Vector 27 Occ=0.000000D+00 E= 4.682138D-01 + MO Center= -4.4D-16, 8.6D-16, -9.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.512709 1 Kr dyz 25 0.840042 1 Kr dxy + 26 0.342930 1 Kr dxz 22 -0.340131 1 Kr dyz + 19 -0.188883 1 Kr dxy + + Vector 28 Occ=0.000000D+00 E= 1.735610D+00 + MO Center= -2.0D-16, -1.3D-17, -4.2D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.071021 1 Kr s 24 -1.979926 1 Kr dxx + 27 -1.979926 1 Kr dyy 29 -1.979926 1 Kr dzz + 3 -0.950625 1 Kr s 4 -0.494250 1 Kr s + 2 -0.159016 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.6s wall: 5.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 8 9 7 11 + overlap 1.000 1.000 0.841 0.778 0.640 1.000 0.975 0.979 0.978 0.820 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 10 13 14 15 16 18 16 21 19 + overlap 0.684 0.815 0.524 0.840 1.000 0.634 0.879 0.714 0.792 0.978 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 25 23 23 24 26 28 29 + overlap 0.790 1.000 0.669 0.683 0.679 0.570 0.736 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.86E-4 2.89E-4 2.91E-4 4.85E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.20E-2 6.40E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.47 0.47 0.47 0.48 0.48 0.48 7.95E-2 0.0 0.0 0.0 +dft:xcrho 42 60 78 9.20E-2 9.85E-2 0.11 9.47E-2 9.73E-2 0.10 1.30E-3 0.0 0.0 0.0 +dft:tabcd 42 60 78 0.13 0.13 0.14 0.13 0.14 0.14 1.79E-3 0.0 0.0 0.0 +dft:ebf 42 60 78 3.90E-2 4.20E-2 4.40E-2 4.15E-2 4.24E-2 4.32E-2 5.54E-4 0.0 0.0 0.0 +dft:excf 42 60 78 1.70E-2 2.15E-2 2.40E-2 2.08E-2 2.17E-2 2.27E-2 2.91E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 1.76E-3 1.77E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.70E-5 4.81E-5 5.03E-5 8.38E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 1.45E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.50E-3 4.00E-3 4.94E-3 4.94E-3 4.94E-3 8.24E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.47 0.47 0.47 0.48 0.48 0.48 7.97E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.75E-3 3.00E-3 3.67E-3 3.76E-3 3.79E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.50E-3 8.00E-3 7.73E-3 7.75E-3 7.76E-3 7.76E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.55 0.55 0.56 0.56 0.56 0.56 0.56 0.0 0.0 0.0 +dft:total 1 1 1 0.56 0.57 0.57 0.58 0.58 0.58 0.58 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.90D+02 + with a timing overhead of 1.95D-04s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.428000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 1.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F T 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.572000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -25989,12 +43374,15 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.428 + mPW91 Exchange Functional 0.572 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -26006,7 +43394,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -26021,7 +43409,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -26030,18 +43418,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.42800000 Hartree-Fock Exchange - 1.00000000 MPW1K (BJ Lynch, PL Fast, M Harris, DG Truhlar, J.Phys.Chem. A 104, 4811 (2000) doi:10.1021/jp000497z) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -26050,208 +43432,523 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 40.6 + Time prior to 1st pass: 40.6 - Time after variat. SCF: 417.8 - Time prior to 1st pass: 417.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.4185455555 -2.75D+03 5.61D-03 2.17D-01 418.9 - d= 0,ls=0.0,diis 2 -2753.4204516124 -1.91D-03 1.37D-03 3.29D-04 419.9 - d= 0,ls=0.0,diis 3 -2753.4204993622 -4.77D-05 3.91D-04 9.38D-05 420.9 - d= 0,ls=0.0,diis 4 -2753.4205107483 -1.14D-05 1.38D-05 1.02D-07 421.9 - d= 0,ls=0.0,diis 5 -2753.4205107617 -1.34D-08 1.30D-06 5.61D-10 422.9 + d= 0,ls=0.0,diis 1 -2753.4185455490 -2.75D+03 2.81D-03 5.42D-02 40.7 + 2.81D-03 5.42D-02 + d= 0,ls=0.0,diis 2 -2753.4204516060 -1.91D-03 6.83D-04 8.23D-05 40.7 + 6.83D-04 8.23D-05 + d= 0,ls=0.0,diis 3 -2753.4204993615 -4.78D-05 1.96D-04 2.35D-05 40.8 + 1.96D-04 2.35D-05 + d= 0,ls=0.0,diis 4 -2753.4205107476 -1.14D-05 6.92D-06 2.55D-08 40.9 + 6.92D-06 2.55D-08 + d= 0,ls=0.0,diis 5 -2753.4205107611 -1.34D-08 6.48D-07 1.40D-10 41.0 + 6.48D-07 1.40D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.420510761723 - One electron energy = -3828.161252904604 - Coulomb energy = 1170.324367781711 - Exchange-Corr. energy = -95.583625638829 + Total DFT energy = -2753.420510761069 + One electron energy = -3828.161252900969 + Coulomb energy = 1170.324367778674 + Exchange-Corr. energy = -95.583625638774 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987687 - Total iterative time = 5.1s + Total iterative time = 0.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.690749D+00 - MO Center= 1.0D-18, -7.6D-17, 2.6D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.690749D+00 + MO Center= -2.5D-16, 2.7D-16, 1.2D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.965687 1 Kr pz 9 -0.493112 1 Kr px - 8 -0.398474 1 Kr pz 6 0.203474 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-7.690749D+00 - MO Center= -1.6D-16, -4.6D-17, 2.1D-16, r^2= 9.7D-02 + 9 0.909298 1 Kr px 10 0.469127 1 Kr py + 11 0.380480 1 Kr pz 6 -0.375207 1 Kr px + 7 -0.193577 1 Kr py 8 -0.156999 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.690749D+00 + MO Center= 2.0D-16, 1.3D-16, 3.2D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.967820 1 Kr px 11 0.470072 1 Kr pz - 6 -0.399355 1 Kr px 8 -0.193967 1 Kr pz - 10 -0.184459 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.437764D+00 - MO Center= 1.5D-17, -3.3D-18, -4.3D-17, r^2= 1.1D-01 + 11 1.017354 1 Kr pz 8 -0.419794 1 Kr pz + 9 -0.282856 1 Kr px 10 -0.276860 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.437764D+00 + MO Center= 1.9D-16, -8.8D-17, -1.1D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.668941 1 Kr dxz 22 -0.423531 1 Kr dyz - - Vector 11 Occ=2.000000D+00 E=-3.437764D+00 - MO Center= 2.8D-18, -4.1D-17, 4.1D-17, r^2= 1.1D-01 + 18 0.934690 1 Kr dxx 22 -0.563337 1 Kr dyz + 23 -0.505052 1 Kr dzz 21 -0.429638 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.437764D+00 + MO Center= -4.1D-17, -5.4D-17, -1.1D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.625157 1 Kr dyz 20 0.418882 1 Kr dxz - 19 0.385853 1 Kr dxy - - Vector 12 Occ=2.000000D+00 E=-3.437764D+00 - MO Center= -2.0D-17, 3.4D-17, 2.9D-18, r^2= 1.1D-01 + 21 0.878529 1 Kr dyy 23 -0.759460 1 Kr dzz + 20 -0.409225 1 Kr dxz 22 -0.267469 1 Kr dyz + + Vector 12 Occ=1.000000D+00 E=-3.437764D+00 + MO Center= -1.3D-16, -1.3D-17, 6.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.677650 1 Kr dxy 22 -0.380608 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.437764D+00 - MO Center= -2.3D-17, -4.7D-17, 5.5D-19, r^2= 1.1D-01 + 20 1.477464 1 Kr dxz 22 0.549878 1 Kr dyz + 19 -0.369825 1 Kr dxy 23 -0.338424 1 Kr dzz + 18 0.172676 1 Kr dxx 21 0.165748 1 Kr dyy + + Vector 13 Occ=1.000000D+00 E=-3.437764D+00 + MO Center= -3.1D-17, 7.7D-17, -3.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.924141 1 Kr dyy 18 -0.779504 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.437764D+00 - MO Center= 1.6D-16, -3.0D-17, -2.1D-16, r^2= 1.1D-01 + 22 1.486974 1 Kr dyz 20 -0.592146 1 Kr dxz + 19 0.414062 1 Kr dxy 18 0.265633 1 Kr dxx + 23 -0.204960 1 Kr dzz + + Vector 14 Occ=1.000000D+00 E=-3.437764D+00 + MO Center= -7.9D-17, 1.1D-16, 4.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.983415 1 Kr dzz 18 -0.617092 1 Kr dxx - 21 -0.366323 1 Kr dyy - - Vector 15 Occ=2.000000D+00 E=-9.794586D-01 - MO Center= 2.2D-16, -4.3D-16, -8.4D-18, r^2= 8.3D-01 + 19 1.629779 1 Kr dxy 20 0.493070 1 Kr dxz + 22 -0.251657 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-9.794586D-01 + MO Center= 8.9D-16, -2.2D-15, 7.2D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.663885 1 Kr s 3 0.476837 1 Kr s 5 -0.440944 1 Kr s 2 0.170278 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-4.367153D-01 - MO Center= -3.9D-16, 3.5D-16, -4.6D-17, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-4.367153D-01 + MO Center= 3.6D-16, -3.9D-17, -7.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.879238 1 Kr py 10 0.407690 1 Kr py - 16 0.260781 1 Kr py - - Vector 17 Occ=2.000000D+00 E=-4.367153D-01 - MO Center= -2.5D-16, -1.6D-15, -2.7D-16, r^2= 1.2D+00 + 14 0.841771 1 Kr pz 11 0.390317 1 Kr pz + 13 -0.269556 1 Kr py 17 0.249668 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-4.367153D-01 + MO Center= -1.2D-15, 1.0D-15, 1.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.884616 1 Kr px 9 0.410183 1 Kr px - 15 0.262376 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-4.367153D-01 - MO Center= -2.5D-16, -3.4D-16, 2.1D-16, r^2= 1.2D+00 + 13 0.716726 1 Kr py 12 -0.446517 1 Kr px + 10 0.332335 1 Kr py 14 0.274531 1 Kr pz + 16 0.212580 1 Kr py 9 -0.207044 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-4.367153D-01 + MO Center= -2.4D-16, 2.9D-16, -1.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.882319 1 Kr pz 11 0.409118 1 Kr pz - 17 0.261694 1 Kr pz - + 12 0.762798 1 Kr px 13 0.449538 1 Kr py + 9 0.353698 1 Kr px 15 0.226245 1 Kr px + 10 0.208444 1 Kr py + Vector 19 Occ=0.000000D+00 E= 3.353895D-01 - MO Center= -5.0D-17, 5.2D-14, -2.1D-15, r^2= 3.6D+00 + MO Center= 6.7D-14, 1.3D-14, 1.8D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.272194 1 Kr py 13 -1.101422 1 Kr py - 10 -0.360415 1 Kr py - + 17 1.190985 1 Kr pz 14 -1.031114 1 Kr pz + 15 0.441379 1 Kr px 12 -0.382131 1 Kr px + 11 -0.337408 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 3.353895D-01 - MO Center= 1.3D-13, 2.9D-16, 2.6D-14, r^2= 3.6D+00 + MO Center= -1.2D-13, -2.4D-13, 6.1D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.245771 1 Kr px 12 -1.078546 1 Kr px - 9 -0.352929 1 Kr px 17 0.260783 1 Kr pz - 14 -0.225777 1 Kr pz - + 16 1.113245 1 Kr py 13 -0.963809 1 Kr py + 15 0.549561 1 Kr px 12 -0.475791 1 Kr px + 10 -0.315384 1 Kr py 17 -0.280517 1 Kr pz + 14 0.242862 1 Kr pz 9 -0.155691 1 Kr px + Vector 21 Occ=0.000000D+00 E= 3.353895D-01 - MO Center= 2.7D-14, -3.8D-15, -1.3D-13, r^2= 3.6D+00 + MO Center= 3.0D-13, -1.7D-13, -1.0D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.245179 1 Kr pz 14 -1.078033 1 Kr pz - 11 -0.352761 1 Kr pz 15 -0.260912 1 Kr px - 12 0.225888 1 Kr px - + 15 1.059806 1 Kr px 12 -0.917543 1 Kr px + 16 -0.611512 1 Kr py 13 0.529426 1 Kr py + 17 -0.350550 1 Kr pz 14 0.303494 1 Kr pz + 9 -0.300245 1 Kr px 10 0.173242 1 Kr py + Vector 22 Occ=0.000000D+00 E= 3.393728D-01 - MO Center= -1.5D-13, -4.9D-14, 1.1D-13, r^2= 2.8D+00 + MO Center= -2.5D-13, 4.0D-13, -1.4D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.556138 1 Kr s 4 1.902854 1 Kr s 24 -0.713424 1 Kr dxx 27 -0.713424 1 Kr dyy 29 -0.713424 1 Kr dzz 3 -0.312734 1 Kr s 2 0.192275 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.464736D-01 - MO Center= -4.8D-16, -9.7D-17, 4.4D-18, r^2= 1.2D+00 + MO Center= -8.2D-16, 6.1D-16, -1.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.883595 1 Kr dxx 27 -0.878009 1 Kr dyy - 18 -0.195664 1 Kr dxx 21 0.194427 1 Kr dyy - + 25 1.725036 1 Kr dxy 19 -0.381994 1 Kr dxy + 28 0.300380 1 Kr dyz + Vector 24 Occ=0.000000D+00 E= 5.464736D-01 - MO Center= 2.8D-16, 5.0D-17, 3.5D-16, r^2= 1.2D+00 + MO Center= 1.2D-17, 1.1D-16, 9.6D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.757834 1 Kr dyz 22 -0.389257 1 Kr dyz - + 24 0.909131 1 Kr dxx 26 0.714184 1 Kr dxz + 29 -0.625846 1 Kr dzz 27 -0.283285 1 Kr dyy + 18 -0.201319 1 Kr dxx 20 -0.158150 1 Kr dxz + Vector 25 Occ=0.000000D+00 E= 5.464736D-01 - MO Center= 1.9D-16, 1.2D-15, -9.7D-16, r^2= 1.2D+00 + MO Center= 3.1D-16, 7.2D-16, -2.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.356094 1 Kr dxy 26 -1.122722 1 Kr dxz - 19 -0.300295 1 Kr dxy 20 0.248617 1 Kr dxz - + 26 1.107911 1 Kr dxz 27 0.775933 1 Kr dyy + 24 -0.437789 1 Kr dxx 29 -0.338144 1 Kr dzz + 20 -0.245337 1 Kr dxz 25 0.217404 1 Kr dxy + 21 -0.171823 1 Kr dyy 28 -0.159158 1 Kr dyz + Vector 26 Occ=0.000000D+00 E= 5.464736D-01 - MO Center= -8.3D-17, 1.3D-15, 1.6D-15, r^2= 1.2D+00 + MO Center= 5.5D-17, 3.9D-16, 1.9D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.354245 1 Kr dxz 25 1.127864 1 Kr dxy - 20 -0.299885 1 Kr dxz 19 -0.249756 1 Kr dxy - + 28 1.717405 1 Kr dyz 22 -0.380304 1 Kr dyz + 25 -0.290607 1 Kr dxy 26 0.285760 1 Kr dxz + Vector 27 Occ=0.000000D+00 E= 5.464736D-01 - MO Center= -1.6D-16, 3.6D-17, -2.2D-16, r^2= 1.2D+00 + MO Center= 2.8D-16, -1.1D-15, 2.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.016578 1 Kr dzz 27 -0.515641 1 Kr dyy - 24 -0.500936 1 Kr dxx 23 -0.225112 1 Kr dzz - + 26 1.137949 1 Kr dxz 29 0.724034 1 Kr dzz + 27 -0.584468 1 Kr dyy 20 -0.251989 1 Kr dxz + 28 -0.206998 1 Kr dyz 23 -0.160331 1 Kr dzz + Vector 28 Occ=0.000000D+00 E= 1.872549D+00 - MO Center= -3.6D-17, -1.2D-17, 2.3D-17, r^2= 1.7D+00 + MO Center= 7.6D-19, -7.5D-17, -2.3D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.024120 1 Kr s 24 -1.970367 1 Kr dxx 27 -1.970367 1 Kr dyy 29 -1.970367 1 Kr dzz 3 -0.941466 1 Kr s 4 -0.528211 1 Kr s 2 -0.161814 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.690749D+00 + MO Center= 1.6D-16, 1.6D-18, -2.4D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.742938 1 Kr py 11 0.574272 1 Kr pz + 9 0.556708 1 Kr px 7 -0.306561 1 Kr py + 8 -0.236963 1 Kr pz 6 -0.229716 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.690749D+00 + MO Center= -1.8D-16, 9.0D-17, -1.1D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.791094 1 Kr py 9 -0.626937 1 Kr px + 11 -0.415679 1 Kr pz 7 -0.326431 1 Kr py + 6 0.258695 1 Kr px 8 0.171523 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.437764D+00 + MO Center= 1.1D-17, -3.1D-19, -2.3D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.962787 1 Kr dyy 23 -0.687332 1 Kr dzz + 18 -0.275454 1 Kr dxx + + Vector 11 Occ=1.000000D+00 E=-3.437764D+00 + MO Center= 5.2D-17, -1.1D-17, -1.6D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.033693 1 Kr dyz 18 0.698300 1 Kr dxx + 23 -0.524795 1 Kr dzz 19 -0.425889 1 Kr dxy + 20 0.359862 1 Kr dxz 21 -0.173505 1 Kr dyy + + Vector 12 Occ=1.000000D+00 E=-3.437764D+00 + MO Center= -1.5D-17, 4.1D-17, 7.5D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.056904 1 Kr dyz 18 -0.650219 1 Kr dxx + 20 0.492139 1 Kr dxz 23 0.486542 1 Kr dzz + 19 -0.483565 1 Kr dxy 21 0.163676 1 Kr dyy + + Vector 13 Occ=1.000000D+00 E=-3.437764D+00 + MO Center= -5.7D-17, 2.5D-17, 5.9D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.602256 1 Kr dxz 22 -0.620460 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.437764D+00 + MO Center= -6.3D-17, 1.8D-16, -7.8D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.590776 1 Kr dxy 22 0.627655 1 Kr dyz + 20 0.160910 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-9.794586D-01 + MO Center= 1.8D-15, -2.5D-15, 7.4D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.663885 1 Kr s 3 0.476837 1 Kr s + 5 -0.440944 1 Kr s 2 0.170278 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-4.367153D-01 + MO Center= 8.8D-16, -9.3D-16, -2.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.876303 1 Kr pz 11 0.406329 1 Kr pz + 17 0.259910 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-4.367153D-01 + MO Center= 7.2D-16, 6.1D-16, 8.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.861258 1 Kr py 10 0.399353 1 Kr py + 16 0.255448 1 Kr py 12 0.197552 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-4.367153D-01 + MO Center= -1.6D-15, 1.3D-16, -3.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.855784 1 Kr px 9 0.396814 1 Kr px + 15 0.253824 1 Kr px 13 -0.207823 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.353895D-01 + MO Center= 4.8D-14, -4.5D-13, -1.6D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.265583 1 Kr py 13 -1.095698 1 Kr py + 10 -0.358541 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 3.353895D-01 + MO Center= 2.2D-13, 2.4D-14, -1.8D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.261602 1 Kr px 12 -1.092251 1 Kr px + 9 -0.357414 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.353895D-01 + MO Center= 2.4D-14, 1.5D-15, 3.0D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.268819 1 Kr pz 14 -1.098500 1 Kr pz + 11 -0.359458 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 3.393728D-01 + MO Center= -3.0D-13, 4.3D-13, -2.8D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.556138 1 Kr s 4 1.902854 1 Kr s + 24 -0.713424 1 Kr dxx 27 -0.713424 1 Kr dyy + 29 -0.713424 1 Kr dzz 3 -0.312734 1 Kr s + 2 0.192275 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.464736D-01 + MO Center= -1.5D-16, -8.9D-17, 1.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.573490 1 Kr dxy 29 -0.421453 1 Kr dzz + 19 -0.348435 1 Kr dxy 24 0.296402 1 Kr dxx + 26 0.204625 1 Kr dxz 28 -0.190356 1 Kr dyz + + Vector 24 Occ=0.000000D+00 E= 5.464736D-01 + MO Center= -1.2D-15, 1.1D-15, 7.0D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.988624 1 Kr dyy 24 -0.707747 1 Kr dxx + 29 -0.280877 1 Kr dzz 21 -0.218922 1 Kr dyy + 18 0.156724 1 Kr dxx + + Vector 25 Occ=0.000000D+00 E= 5.464736D-01 + MO Center= -4.7D-16, 4.1D-16, -6.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.856493 1 Kr dzz 25 0.726418 1 Kr dxy + 24 -0.650422 1 Kr dxx 28 -0.355752 1 Kr dyz + 26 -0.252542 1 Kr dxz 27 -0.206071 1 Kr dyy + 23 -0.189663 1 Kr dzz 19 -0.160859 1 Kr dxy + + Vector 26 Occ=0.000000D+00 E= 5.464736D-01 + MO Center= -2.9D-16, -1.0D-16, 4.5D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.459160 1 Kr dxz 28 0.905062 1 Kr dyz + 20 -0.323118 1 Kr dxz 29 0.219885 1 Kr dzz + 22 -0.200418 1 Kr dyz 24 -0.162902 1 Kr dxx + + Vector 27 Occ=0.000000D+00 E= 5.464736D-01 + MO Center= -5.3D-16, 7.1D-16, -3.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.460914 1 Kr dyz 26 -0.938799 1 Kr dxz + 22 -0.323507 1 Kr dyz 25 0.314983 1 Kr dxy + 20 0.207889 1 Kr dxz + + Vector 28 Occ=0.000000D+00 E= 1.872549D+00 + MO Center= -5.4D-18, -4.9D-17, -3.7D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.024120 1 Kr s 24 -1.970367 1 Kr dxx + 27 -1.970367 1 Kr dyy 29 -1.970367 1 Kr dzz + 3 -0.941466 1 Kr s 4 -0.528211 1 Kr s + 2 -0.161814 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.7s wall: 5.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 8 7 12 + overlap 1.000 1.000 0.933 0.928 0.902 1.000 0.871 0.901 0.902 0.846 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 13 13 14 15 16 17 18 21 19 + overlap 0.939 0.682 0.607 0.846 1.000 0.942 0.701 0.719 0.960 0.823 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 23 25 24 27 26 28 29 + overlap 0.796 1.000 0.821 0.726 0.752 0.690 0.608 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.75E-3 2.00E-3 2.62E-4 2.64E-4 2.66E-4 5.33E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.90E-2 6.22E-2 6.40E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.42 0.42 0.42 0.43 0.43 0.43 8.53E-2 0.0 0.0 0.0 +dft:xcrho 35 50 70 7.70E-2 7.97E-2 8.30E-2 7.79E-2 7.98E-2 8.14E-2 1.16E-3 0.0 0.0 0.0 +dft:tabcd 35 50 70 0.11 0.11 0.11 0.11 0.11 0.12 1.68E-3 0.0 0.0 0.0 +dft:ebf 35 50 70 3.30E-2 3.62E-2 4.20E-2 3.39E-2 3.53E-2 3.67E-2 5.25E-4 0.0 0.0 0.0 +dft:excf 35 50 70 4.50E-2 4.60E-2 4.80E-2 4.40E-2 4.49E-2 4.61E-2 6.59E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.75E-3 2.00E-3 1.50E-3 1.50E-3 1.50E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.98E-5 4.07E-5 4.32E-5 8.63E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 1.23E-3 1.23E-3 1.23E-3 1.23E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 4.15E-3 4.15E-3 4.16E-3 8.31E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.42 0.42 0.43 0.43 0.43 0.43 8.54E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 3.05E-3 3.13E-3 3.16E-3 4.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.00E-3 8.00E-3 7.71E-3 7.73E-3 7.73E-3 7.73E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.50 0.50 0.51 0.51 0.51 0.51 0.51 0.0 0.0 0.0 +dft:total 1 1 1 0.51 0.52 0.52 0.52 0.52 0.52 0.52 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.30D-04s + + + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.310000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.690000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F T 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -26269,12 +43966,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + MPW1B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.310 + mPW91 Exchange Functional 0.690 + B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -26286,7 +43985,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -26301,7 +44000,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -26310,18 +44009,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.31000000 Hartree-Fock Exchange - 1.00000000 MPW1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -26330,215 +44023,533 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 41.1 + Time prior to 1st pass: 41.1 - Time after variat. SCF: 423.6 - Time prior to 1st pass: 423.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.6365511588 -2.75D+03 6.83D-03 3.19D-01 424.6 - d= 0,ls=0.0,diis 2 -2753.6392243800 -2.67D-03 2.18D-03 6.57D-04 425.6 - d= 0,ls=0.0,diis 3 -2753.6393153609 -9.10D-05 7.09D-04 2.72D-04 426.6 - d= 0,ls=0.0,diis 4 -2753.6393521330 -3.68D-05 2.78D-05 3.40D-07 427.6 - d= 0,ls=0.0,diis 5 -2753.6393521845 -5.15D-08 1.39D-06 8.74D-10 428.6 + d= 0,ls=0.0,diis 1 -2753.6365511485 -2.75D+03 3.42D-03 7.98D-02 41.2 + 3.42D-03 7.98D-02 + d= 0,ls=0.0,diis 2 -2753.6392243701 -2.67D-03 1.09D-03 1.64D-04 41.3 + 1.09D-03 1.64D-04 + d= 0,ls=0.0,diis 3 -2753.6393153580 -9.10D-05 3.54D-04 6.79D-05 41.4 + 3.54D-04 6.79D-05 + d= 0,ls=0.0,diis 4 -2753.6393521300 -3.68D-05 1.39D-05 8.51D-08 41.5 + 1.39D-05 8.51D-08 + d= 0,ls=0.0,diis 5 -2753.6393521816 -5.15D-08 6.94D-07 2.19D-10 41.6 + 6.94D-07 2.19D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.639352184503 - One electron energy = -3828.167429640268 - Coulomb energy = 1170.327581345854 - Exchange-Corr. energy = -95.799503890088 + Total DFT energy = -2753.639352181563 + One electron energy = -3828.167429868059 + Coulomb energy = 1170.327581583545 + Exchange-Corr. energy = -95.799503897049 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987613 - Total iterative time = 5.1s + Total iterative time = 0.6s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.523836D+00 - MO Center= -2.2D-16, 1.7D-17, -1.7D-17, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.523836D+00 + MO Center= 5.9D-17, 6.6D-17, 2.8D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.939617 1 Kr px 10 0.534245 1 Kr py - 6 -0.387475 1 Kr px 7 -0.220310 1 Kr py - 11 -0.150822 1 Kr pz - - Vector 9 Occ=2.000000D+00 E=-7.523836D+00 - MO Center= -5.0D-17, 1.9D-16, 9.6D-18, r^2= 9.7D-02 + 10 0.817882 1 Kr py 9 0.685565 1 Kr px + 7 -0.337275 1 Kr py 6 -0.282710 1 Kr px + 11 -0.228286 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.523836D+00 + MO Center= -5.1D-17, 3.6D-17, 2.4D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.949245 1 Kr py 9 -0.538437 1 Kr px - 7 -0.391446 1 Kr py 6 0.222038 1 Kr px - - Vector 10 Occ=2.000000D+00 E=-3.337755D+00 - MO Center= 1.4D-17, 2.0D-18, 4.4D-17, r^2= 1.1D-01 + 11 0.734398 1 Kr pz 9 0.707771 1 Kr px + 10 -0.388284 1 Kr py 8 -0.302848 1 Kr pz + 6 -0.291868 1 Kr px 7 0.160119 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.337755D+00 + MO Center= 1.3D-16, 4.2D-19, 3.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.657161 1 Kr dyz 19 0.460500 1 Kr dxy - - Vector 11 Occ=2.000000D+00 E=-3.337755D+00 - MO Center= 2.0D-16, -3.3D-17, -1.5D-17, r^2= 1.1D-01 + 18 0.890844 1 Kr dxx 23 -0.817831 1 Kr dzz + 20 -0.159169 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.337755D+00 + MO Center= -2.4D-17, -2.8D-17, 7.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.219326 1 Kr dxy 20 1.150375 1 Kr dxz - 22 -0.393497 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.337755D+00 - MO Center= -4.3D-17, -1.9D-17, 3.6D-17, r^2= 1.1D-01 + 20 1.023009 1 Kr dxz 21 0.683544 1 Kr dyy + 22 -0.646129 1 Kr dyz 23 -0.438405 1 Kr dzz + 19 0.249118 1 Kr dxy 18 -0.245139 1 Kr dxx + + Vector 12 Occ=1.000000D+00 E=-3.337755D+00 + MO Center= -5.7D-17, -6.8D-17, -1.0D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.278870 1 Kr dxz 19 -1.125243 1 Kr dxy - 22 0.251539 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.337755D+00 - MO Center= 1.1D-16, 5.7D-18, -2.3D-17, r^2= 1.1D-01 + 20 1.297952 1 Kr dxz 21 -0.604687 1 Kr dyy + 19 0.330331 1 Kr dxy 18 0.315920 1 Kr dxx + 23 0.288767 1 Kr dzz 22 0.271407 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.337755D+00 + MO Center= -2.6D-17, 1.2D-17, 2.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.894124 1 Kr dzz 18 0.823412 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.337755D+00 - MO Center= -3.2D-17, -2.3D-19, -2.9D-17, r^2= 1.1D-01 + 22 1.229858 1 Kr dyz 19 -1.006138 1 Kr dxy + 20 0.412687 1 Kr dxz 21 0.297134 1 Kr dyy + 23 -0.184263 1 Kr dzz + + Vector 14 Occ=1.000000D+00 E=-3.337755D+00 + MO Center= -9.1D-17, -3.3D-17, -6.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.991510 1 Kr dyy 18 -0.557081 1 Kr dxx - 23 -0.434430 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-9.242369D-01 - MO Center= -9.0D-16, -4.0D-16, 3.4D-16, r^2= 8.3D-01 + 19 1.333965 1 Kr dxy 22 0.979482 1 Kr dyz + 21 0.248757 1 Kr dyy 20 -0.195617 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-9.242369D-01 + MO Center= -6.0D-17, -3.6D-16, 4.6D-17, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.671919 1 Kr s 3 0.477958 1 Kr s 5 -0.442064 1 Kr s 2 0.172011 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-4.029114D-01 - MO Center= 1.9D-15, -2.9D-16, -6.1D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-4.029114D-01 + MO Center= -3.6D-16, 1.1D-15, -1.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.877360 1 Kr pz 11 0.407327 1 Kr pz - 17 0.261210 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-4.029114D-01 - MO Center= -2.9D-16, 2.0D-16, -1.3D-16, r^2= 1.2D+00 + 13 0.812019 1 Kr py 10 0.376991 1 Kr py + 14 -0.263150 1 Kr pz 12 -0.242074 1 Kr px + 16 0.241756 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-4.029114D-01 + MO Center= -6.4D-16, -5.1D-16, -1.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.781419 1 Kr py 12 0.409478 1 Kr px - 10 0.362785 1 Kr py 16 0.232646 1 Kr py - 9 0.190106 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-4.029114D-01 - MO Center= 2.2D-17, 4.8D-17, -8.2D-17, r^2= 1.2D+00 + 14 0.840627 1 Kr pz 11 0.390273 1 Kr pz + 13 0.282015 1 Kr py 17 0.250273 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-4.029114D-01 + MO Center= -9.4D-16, -1.7D-15, -6.5D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.776982 1 Kr px 13 -0.418322 1 Kr py - 9 0.360725 1 Kr px 15 0.231325 1 Kr px - 10 -0.194212 1 Kr py - + 12 0.852987 1 Kr px 9 0.396012 1 Kr px + 15 0.253953 1 Kr px 13 0.219808 1 Kr py + Vector 19 Occ=0.000000D+00 E= 3.149165D-01 - MO Center= 5.1D-15, -9.2D-14, 1.1D-13, r^2= 3.6D+00 + MO Center= -1.4D-14, 3.2D-14, -1.7D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.966391 1 Kr pz 14 -0.837197 1 Kr pz - 16 -0.826771 1 Kr py 13 0.716243 1 Kr py - 11 -0.274316 1 Kr pz 10 0.234684 1 Kr py - + 16 1.046646 1 Kr py 13 -0.906723 1 Kr py + 17 -0.558421 1 Kr pz 14 0.483768 1 Kr pz + 15 -0.460764 1 Kr px 12 0.399166 1 Kr px + 10 -0.297097 1 Kr py 11 0.158511 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 3.149165D-01 - MO Center= 7.7D-16, 6.1D-14, 5.2D-14, r^2= 3.6D+00 + MO Center= -3.0D-14, -2.8D-14, -2.8D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.967258 1 Kr py 13 -0.837949 1 Kr py - 17 0.826978 1 Kr pz 14 -0.716422 1 Kr pz - 10 -0.274562 1 Kr py 11 -0.234743 1 Kr pz - + 15 0.772889 1 Kr px 16 0.719327 1 Kr py + 17 0.710505 1 Kr pz 12 -0.669564 1 Kr px + 13 -0.623163 1 Kr py 14 -0.615520 1 Kr pz + 9 -0.219389 1 Kr px 10 -0.204185 1 Kr py + 11 -0.201681 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 3.149165D-01 - MO Center= -2.0D-13, -3.3D-15, 6.8D-15, r^2= 3.6D+00 + MO Center= -7.8D-15, 8.1D-16, 8.1D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.271746 1 Kr px 12 -1.101731 1 Kr px - 9 -0.360992 1 Kr px - + 15 0.899969 1 Kr px 17 -0.896077 1 Kr pz + 12 -0.779656 1 Kr px 14 0.776283 1 Kr pz + 9 -0.255462 1 Kr px 11 0.254357 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 3.210860D-01 - MO Center= 1.9D-13, 3.4D-14, -1.7D-13, r^2= 2.8D+00 + MO Center= 5.1D-14, -4.0D-15, 3.6D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.544907 1 Kr s 4 1.902470 1 Kr s 24 -0.707199 1 Kr dxx 27 -0.707199 1 Kr dyy 29 -0.707199 1 Kr dzz 3 -0.311256 1 Kr s 2 0.192545 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.250800D-01 - MO Center= 2.3D-17, 7.8D-17, -6.4D-17, r^2= 1.2D+00 + MO Center= 6.2D-16, -1.8D-16, -4.6D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.707919 1 Kr dyz 22 -0.378874 1 Kr dyz - 26 0.322942 1 Kr dxz 25 -0.277174 1 Kr dxy - + 26 1.256901 1 Kr dxz 28 -0.939373 1 Kr dyz + 25 0.783304 1 Kr dxy 20 -0.278823 1 Kr dxz + 22 0.208385 1 Kr dyz 19 -0.173763 1 Kr dxy + Vector 24 Occ=0.000000D+00 E= 5.250800D-01 - MO Center= 6.3D-16, 5.6D-17, -1.3D-18, r^2= 1.2D+00 + MO Center= -7.4D-17, -1.0D-15, 2.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.504573 1 Kr dxy 26 0.893248 1 Kr dxz - 19 -0.333765 1 Kr dxy 20 -0.198153 1 Kr dxz - + 24 1.016256 1 Kr dxx 29 -0.524316 1 Kr dzz + 27 -0.491940 1 Kr dyy 18 -0.225440 1 Kr dxx + Vector 25 Occ=0.000000D+00 E= 5.250800D-01 - MO Center= -4.1D-16, 3.4D-16, 6.4D-17, r^2= 1.2D+00 + MO Center= 1.6D-17, -3.6D-16, -2.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.781010 1 Kr dyy 26 0.713777 1 Kr dxz - 24 -0.664848 1 Kr dxx 25 -0.627152 1 Kr dxy - 28 -0.286972 1 Kr dyz 21 -0.173255 1 Kr dyy - 20 -0.158340 1 Kr dxz - + 27 0.879441 1 Kr dyy 29 -0.869939 1 Kr dzz + 28 -0.214781 1 Kr dyz 21 -0.195090 1 Kr dyy + 23 0.192982 1 Kr dzz + Vector 26 Occ=0.000000D+00 E= 5.250800D-01 - MO Center= -1.1D-15, 1.7D-16, 1.8D-16, r^2= 1.2D+00 + MO Center= 2.1D-15, 2.6D-16, 2.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.305210 1 Kr dxz 25 -0.617369 1 Kr dxy - 27 -0.512719 1 Kr dyy 24 0.445805 1 Kr dxx - 28 -0.314995 1 Kr dyz 20 -0.289540 1 Kr dxz - + 28 1.317571 1 Kr dyz 25 1.118414 1 Kr dxy + 26 0.315017 1 Kr dxz 22 -0.292282 1 Kr dyz + 19 -0.248102 1 Kr dxy + Vector 27 Occ=0.000000D+00 E= 5.250800D-01 - MO Center= -1.8D-16, -2.1D-16, -8.9D-16, r^2= 1.2D+00 + MO Center= -6.2D-16, 5.4D-16, -3.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.007550 1 Kr dzz 24 -0.621821 1 Kr dxx - 27 -0.385729 1 Kr dyy 23 -0.223509 1 Kr dzz - + 26 -1.192953 1 Kr dxz 25 1.117646 1 Kr dxy + 28 -0.664815 1 Kr dyz 20 0.264637 1 Kr dxz + 19 -0.247932 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 1.826780D+00 - MO Center= 2.5D-16, -7.9D-18, -3.5D-16, r^2= 1.7D+00 + MO Center= 7.4D-17, -1.8D-17, 9.4D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.033006 1 Kr s 24 -1.972012 1 Kr dxx 27 -1.972012 1 Kr dyy 29 -1.972012 1 Kr dzz 3 -0.946875 1 Kr s 4 -0.518993 1 Kr s 2 -0.160513 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.523836D+00 + MO Center= 6.7D-19, 3.2D-19, 5.9D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.841444 1 Kr pz 9 0.561430 1 Kr px + 10 -0.409650 1 Kr py 8 -0.346991 1 Kr pz + 6 -0.231520 1 Kr px 7 0.168930 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.523836D+00 + MO Center= -2.2D-16, -1.2D-16, 8.8D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.904726 1 Kr px 11 -0.610192 1 Kr pz + 6 -0.373087 1 Kr px 8 0.251629 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.337755D+00 + MO Center= 6.9D-17, -6.5D-17, 6.4D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.784700 1 Kr dyy 18 0.737239 1 Kr dxx + 22 0.587110 1 Kr dyz 20 -0.535659 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.337755D+00 + MO Center= -5.0D-18, -7.3D-17, -1.8D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.924553 1 Kr dzz 21 -0.560995 1 Kr dyy + 22 -0.544737 1 Kr dyz 18 -0.363559 1 Kr dxx + 20 0.230484 1 Kr dxz + + Vector 12 Occ=1.000000D+00 E=-3.337755D+00 + MO Center= -6.1D-17, 9.0D-18, 2.4D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.273792 1 Kr dxz 19 -0.956447 1 Kr dxy + 22 0.587642 1 Kr dyz 21 -0.155183 1 Kr dyy + + Vector 13 Occ=1.000000D+00 E=-3.337755D+00 + MO Center= -7.6D-17, 4.1D-17, 3.2D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.299117 1 Kr dxy 20 0.997831 1 Kr dxz + 18 0.277204 1 Kr dxx 23 -0.197410 1 Kr dzz + 22 -0.193408 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.337755D+00 + MO Center= 4.5D-17, -2.1D-17, 5.4D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.393188 1 Kr dyz 19 0.583343 1 Kr dxy + 18 -0.468415 1 Kr dxx 23 0.302702 1 Kr dzz + 21 0.165713 1 Kr dyy + + Vector 15 Occ=1.000000D+00 E=-9.242369D-01 + MO Center= -1.3D-16, -8.5D-18, -2.9D-18, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.671919 1 Kr s 3 0.477958 1 Kr s + 5 -0.442064 1 Kr s 2 0.172011 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-4.029114D-01 + MO Center= -7.0D-16, -2.6D-16, 3.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.745769 1 Kr py 14 -0.420073 1 Kr pz + 10 0.346234 1 Kr py 12 0.233644 1 Kr px + 16 0.222032 1 Kr py 11 -0.195025 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-4.029114D-01 + MO Center= -7.9D-17, 1.0D-16, 2.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.835933 1 Kr px 9 0.388094 1 Kr px + 13 -0.292408 1 Kr py 15 0.248876 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-4.029114D-01 + MO Center= -4.6D-16, 1.4D-15, 1.4D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.779631 1 Kr pz 13 0.381508 1 Kr py + 11 0.361955 1 Kr pz 17 0.232114 1 Kr pz + 12 0.183979 1 Kr px 10 0.177121 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.149165D-01 + MO Center= -2.4D-15, 7.0D-15, 7.0D-17, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.223258 1 Kr py 13 -1.059725 1 Kr py + 15 -0.350175 1 Kr px 10 -0.347229 1 Kr py + 12 0.303362 1 Kr px + + Vector 20 Occ=0.000000D+00 E= 3.149165D-01 + MO Center= -3.6D-14, -8.9D-15, 6.4D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.104917 1 Kr pz 14 -0.957204 1 Kr pz + 15 -0.612693 1 Kr px 12 0.530784 1 Kr px + 11 -0.313637 1 Kr pz 9 0.173916 1 Kr px + 16 -0.152876 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 3.149165D-01 + MO Center= -8.6D-15, -2.1D-15, -5.1D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.059051 1 Kr px 12 -0.917470 1 Kr px + 17 0.630985 1 Kr pz 14 -0.546631 1 Kr pz + 16 0.316027 1 Kr py 9 -0.300618 1 Kr px + 13 -0.273779 1 Kr py 11 -0.179109 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 3.210860D-01 + MO Center= 4.6D-14, 4.5D-15, -5.8D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.544907 1 Kr s 4 1.902470 1 Kr s + 24 -0.707199 1 Kr dxx 27 -0.707199 1 Kr dyy + 29 -0.707199 1 Kr dzz 3 -0.311256 1 Kr s + 2 0.192545 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.250800D-01 + MO Center= -1.4D-16, 5.1D-16, -6.0D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.976972 1 Kr dyy 24 -0.651372 1 Kr dxx + 28 0.336770 1 Kr dyz 29 -0.325600 1 Kr dzz + 21 -0.216725 1 Kr dyy 25 0.174474 1 Kr dxy + + Vector 24 Occ=0.000000D+00 E= 5.250800D-01 + MO Center= -8.8D-17, 1.3D-16, -4.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.887056 1 Kr dzz 24 -0.774664 1 Kr dxx + 28 -0.488992 1 Kr dyz 25 -0.277947 1 Kr dxy + 23 -0.196779 1 Kr dzz 18 0.171847 1 Kr dxx + + Vector 25 Occ=0.000000D+00 E= 5.250800D-01 + MO Center= 1.7D-15, -1.7D-16, -9.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.596030 1 Kr dxy 28 -0.686187 1 Kr dyz + 19 -0.354054 1 Kr dxy 26 -0.304367 1 Kr dxz + 22 0.152219 1 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 5.250800D-01 + MO Center= 5.1D-16, -1.8D-16, -4.1D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.555606 1 Kr dxz 28 -0.777536 1 Kr dyz + 20 -0.345086 1 Kr dxz 22 0.172484 1 Kr dyz + 29 -0.160620 1 Kr dzz + + Vector 27 Occ=0.000000D+00 E= 5.250800D-01 + MO Center= -7.2D-16, -1.3D-15, -1.7D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.299306 1 Kr dyz 26 0.774783 1 Kr dxz + 25 0.678639 1 Kr dxy 29 0.343974 1 Kr dzz + 22 -0.288230 1 Kr dyz 27 -0.227093 1 Kr dyy + 20 -0.171873 1 Kr dxz 19 -0.150545 1 Kr dxy + + Vector 28 Occ=0.000000D+00 E= 1.826780D+00 + MO Center= 1.4D-16, -9.6D-17, -1.3D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.033006 1 Kr s 24 -1.972012 1 Kr dxx + 27 -1.972012 1 Kr dyy 29 -1.972012 1 Kr dzz + 3 -0.946875 1 Kr s 4 -0.518993 1 Kr s + 2 -0.160513 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.7s wall: 5.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 5 4 6 9 7 8 11 + overlap 1.000 1.000 0.721 0.627 0.764 1.000 0.760 0.769 0.986 0.720 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 13 12 14 15 16 18 17 19 21 + overlap 0.802 0.617 0.701 0.783 1.000 0.838 0.977 0.831 0.899 0.923 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 26 24 23 27 25 28 29 + overlap 0.944 1.000 0.839 0.788 0.712 0.851 0.836 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.38E-4 2.41E-4 2.43E-4 4.85E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.25E-2 6.40E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.54 0.54 0.55 0.55 0.55 0.55 0.11 0.0 0.0 0.0 +dft:xcrho 35 50 55 0.18 0.19 0.19 0.18 0.19 0.19 3.50E-3 0.0 0.0 0.0 +dft:tabcd 35 50 55 0.12 0.12 0.12 0.12 0.12 0.12 2.20E-3 0.0 0.0 0.0 +dft:ebf 35 50 55 2.70E-2 3.25E-2 3.80E-2 3.41E-2 3.55E-2 3.78E-2 6.86E-4 0.0 0.0 0.0 +dft:excf 35 50 55 4.60E-2 5.07E-2 5.60E-2 4.77E-2 5.04E-2 5.36E-2 9.74E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 1.48E-3 1.48E-3 1.49E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 4.05E-5 4.32E-5 8.63E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.22E-3 1.22E-3 1.22E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 4.05E-3 4.05E-3 4.06E-3 8.11E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.54 0.54 0.55 0.55 0.55 0.55 0.11 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.25E-3 3.00E-3 3.06E-3 3.14E-3 3.17E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 6.25E-3 8.00E-3 7.94E-3 7.96E-3 7.96E-3 7.96E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.62 0.62 0.63 0.63 0.63 0.63 0.63 0.0 0.0 0.0 +dft:total 1 1 1 0.63 0.64 0.64 0.65 0.65 0.65 0.65 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.63D-04s + + + Task times cpu: 0.6s wall: 0.7s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.440000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.560000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F T 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -26556,12 +44567,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + MPWB1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.440 + mPW91 Exchange Functional 0.560 + B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -26573,7 +44586,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -26588,7 +44601,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -26597,18 +44610,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.44000000 Hartree-Fock Exchange - 1.00000000 MPWB1K (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -26617,211 +44624,528 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 41.7 + Time prior to 1st pass: 41.7 - Time after variat. SCF: 429.3 - Time prior to 1st pass: 429.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.6209082282 -2.75D+03 6.01D-03 2.07D-01 430.3 - d= 0,ls=0.0,diis 2 -2753.6228169976 -1.91D-03 1.80D-03 5.74D-04 431.3 - d= 0,ls=0.0,diis 3 -2753.6228959241 -7.89D-05 5.31D-04 1.72D-04 432.3 - d= 0,ls=0.0,diis 4 -2753.6229171328 -2.12D-05 2.20D-05 2.46D-07 433.3 - d= 0,ls=0.0,diis 5 -2753.6229171657 -3.29D-08 1.51D-06 5.63D-10 434.3 + d= 0,ls=0.0,diis 1 -2753.6209082192 -2.75D+03 3.00D-03 5.18D-02 41.8 + 3.00D-03 5.18D-02 + d= 0,ls=0.0,diis 2 -2753.6228169891 -1.91D-03 9.01D-04 1.43D-04 41.9 + 9.01D-04 1.43D-04 + d= 0,ls=0.0,diis 3 -2753.6228959212 -7.89D-05 2.66D-04 4.30D-05 42.1 + 2.66D-04 4.30D-05 + d= 0,ls=0.0,diis 4 -2753.6229171299 -2.12D-05 1.10D-05 6.16D-08 42.2 + 1.10D-05 6.16D-08 + d= 0,ls=0.0,diis 5 -2753.6229171628 -3.29D-08 7.53D-07 1.41D-10 42.3 + 7.53D-07 1.41D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.622917165667 - One electron energy = -3828.313979507125 - Coulomb energy = 1170.484507307993 - Exchange-Corr. energy = -95.793444966535 + Total DFT energy = -2753.622917162797 + One electron energy = -3828.313979730232 + Coulomb energy = 1170.484507540863 + Exchange-Corr. energy = -95.793444973428 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987730 - Total iterative time = 5.0s + Total iterative time = 0.6s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.690060D+00 - MO Center= -2.1D-16, -6.1D-17, 5.9D-18, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.690060D+00 + MO Center= -2.2D-17, -3.1D-16, -2.5D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.807999 1 Kr py 11 -0.731574 1 Kr pz - 7 -0.333280 1 Kr py 8 0.301756 1 Kr pz - - Vector 9 Occ=2.000000D+00 E=-7.690060D+00 - MO Center= -1.7D-17, 3.2D-16, 1.5D-16, r^2= 9.7D-02 + 9 0.997381 1 Kr px 6 -0.411395 1 Kr px + 10 -0.342242 1 Kr py 11 0.283091 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.690060D+00 + MO Center= 3.4D-16, 4.4D-16, 1.1D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.808482 1 Kr pz 10 0.733504 1 Kr py - 8 -0.333479 1 Kr pz 7 -0.302553 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.441667D+00 - MO Center= 8.3D-18, -1.8D-17, -2.1D-17, r^2= 1.1D-01 + 10 1.008708 1 Kr py 7 -0.416068 1 Kr py + 9 0.389223 1 Kr px 6 -0.160545 1 Kr px + 11 -0.151828 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.441667D+00 + MO Center= 1.7D-16, -3.3D-17, 5.2D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.689735 1 Kr dyz 20 0.273387 1 Kr dxz - 19 0.166255 1 Kr dxy - - Vector 11 Occ=2.000000D+00 E=-3.441667D+00 - MO Center= 1.8D-16, -5.3D-17, 7.4D-17, r^2= 1.1D-01 + 18 0.896402 1 Kr dxx 21 -0.749880 1 Kr dyy + 22 -0.310863 1 Kr dyz 19 -0.307958 1 Kr dxy + + Vector 11 Occ=1.000000D+00 E=-3.441667D+00 + MO Center= -7.9D-17, -5.3D-17, -3.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.575217 1 Kr dxz 19 -0.667548 1 Kr dxy - 22 -0.185309 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.441667D+00 - MO Center= 7.9D-18, -8.0D-17, -3.4D-17, r^2= 1.1D-01 + 20 0.769819 1 Kr dxz 23 0.772982 1 Kr dzz + 19 -0.621894 1 Kr dxy 22 -0.440803 1 Kr dyz + 21 -0.393747 1 Kr dyy 18 -0.379234 1 Kr dxx + + Vector 12 Occ=1.000000D+00 E=-3.441667D+00 + MO Center= 4.1D-17, -7.0D-17, -9.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.577388 1 Kr dxy 20 0.639147 1 Kr dxz - 22 -0.259530 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.441667D+00 - MO Center= -3.1D-17, -1.8D-17, 3.5D-17, r^2= 1.1D-01 + 20 0.999675 1 Kr dxz 22 -0.936188 1 Kr dyz + 23 -0.557646 1 Kr dzz 21 0.454109 1 Kr dyy + 19 -0.186518 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.441667D+00 + MO Center= -1.6D-18, 6.4D-18, -3.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.987246 1 Kr dzz 21 -0.581883 1 Kr dyy - 18 -0.405363 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.441667D+00 - MO Center= 8.7D-17, 3.9D-17, -2.3D-17, r^2= 1.1D-01 + 22 1.294316 1 Kr dyz 20 1.095021 1 Kr dxz + 18 0.171222 1 Kr dxx + + Vector 14 Occ=1.000000D+00 E=-3.441667D+00 + MO Center= -1.6D-16, 1.7D-16, 7.5D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.906174 1 Kr dxx 21 -0.805899 1 Kr dyy - - Vector 15 Occ=2.000000D+00 E=-9.736612D-01 - MO Center= -1.4D-15, -1.1D-15, -2.5D-16, r^2= 8.3D-01 + 19 1.565245 1 Kr dxy 20 0.418428 1 Kr dxz + 22 -0.351780 1 Kr dyz 21 -0.249703 1 Kr dyy + 23 0.212195 1 Kr dzz + + Vector 15 Occ=1.000000D+00 E=-9.736612D-01 + MO Center= -2.0D-15, -6.0D-17, 1.0D-15, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.667430 1 Kr s 3 0.476458 1 Kr s 5 -0.440884 1 Kr s 2 0.170687 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-4.318506D-01 - MO Center= 6.7D-16, -4.4D-16, 1.4D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-4.318506D-01 + MO Center= 1.5D-15, -3.2D-15, 2.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.863788 1 Kr px 9 0.400173 1 Kr px - 15 0.255639 1 Kr px 14 0.207178 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-4.318506D-01 - MO Center= -7.3D-16, -5.5D-16, -1.0D-17, r^2= 1.2D+00 + 12 0.607937 1 Kr px 14 0.600881 1 Kr pz + 9 0.281643 1 Kr px 11 0.278374 1 Kr pz + 13 -0.241864 1 Kr py 15 0.179920 1 Kr px + 17 0.177831 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-4.318506D-01 + MO Center= -3.6D-16, -9.3D-16, -6.4D-18, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.844905 1 Kr pz 11 0.391425 1 Kr pz - 17 0.250050 1 Kr pz 12 -0.204673 1 Kr px - 13 -0.182725 1 Kr py - - Vector 18 Occ=2.000000D+00 E=-4.318506D-01 - MO Center= -1.6D-16, 9.5D-16, 2.0D-16, r^2= 1.2D+00 + 12 0.641400 1 Kr px 14 -0.604720 1 Kr pz + 9 0.297145 1 Kr px 11 -0.280152 1 Kr pz + 15 0.189823 1 Kr px 17 -0.178967 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-4.318506D-01 + MO Center= -6.4D-17, 2.8D-16, 1.2D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.869290 1 Kr py 10 0.402721 1 Kr py - 16 0.257267 1 Kr py 14 0.179879 1 Kr pz - - Vector 19 Occ=0.000000D+00 E= 3.351002D-01 - MO Center= -1.7D-13, -1.8D-15, 1.1D-14, r^2= 3.6D+00 + 13 0.847692 1 Kr py 10 0.392716 1 Kr py + 14 0.249800 1 Kr pz 16 0.250875 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.351003D-01 + MO Center= 7.1D-15, -3.2D-14, -1.3D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.270307 1 Kr px 12 -1.099386 1 Kr px - 9 -0.359555 1 Kr px - - Vector 20 Occ=0.000000D+00 E= 3.351002D-01 - MO Center= -4.1D-15, 4.5D-15, -6.5D-14, r^2= 3.6D+00 + 16 1.248625 1 Kr py 13 -1.080622 1 Kr py + 10 -0.353419 1 Kr py 15 -0.237437 1 Kr px + 12 0.205489 1 Kr px + + Vector 20 Occ=0.000000D+00 E= 3.351003D-01 + MO Center= -2.1D-13, -4.0D-14, 4.4D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.267641 1 Kr pz 14 -1.097079 1 Kr pz - 11 -0.358801 1 Kr pz - - Vector 21 Occ=0.000000D+00 E= 3.351002D-01 - MO Center= 1.0D-15, -1.7D-13, -1.1D-14, r^2= 3.6D+00 + 15 1.223062 1 Kr px 12 -1.058498 1 Kr px + 9 -0.346183 1 Kr px 17 -0.252135 1 Kr pz + 16 0.246597 1 Kr py 14 0.218210 1 Kr pz + 13 -0.213417 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 3.351003D-01 + MO Center= 4.2D-15, -4.2D-17, 1.6D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.270140 1 Kr py 13 -1.099242 1 Kr py - 10 -0.359508 1 Kr py - + 17 1.245740 1 Kr pz 14 -1.078125 1 Kr pz + 11 -0.352602 1 Kr pz 15 0.260779 1 Kr px + 12 -0.225691 1 Kr px + Vector 22 Occ=0.000000D+00 E= 3.416231D-01 - MO Center= 1.7D-13, 1.6D-13, 6.5D-14, r^2= 2.8D+00 + MO Center= 2.0D-13, 7.4D-14, -5.8D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.563612 1 Kr s 4 1.900900 1 Kr s 24 -0.716782 1 Kr dxx 27 -0.716782 1 Kr dyy 29 -0.716782 1 Kr dzz 3 -0.314613 1 Kr s 2 0.191640 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.522847D-01 - MO Center= 8.8D-17, -1.5D-16, -1.7D-16, r^2= 1.2D+00 + MO Center= 2.8D-16, 1.2D-15, -1.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.542857 1 Kr dyz 25 -0.796504 1 Kr dxy - 22 -0.340846 1 Kr dyz 26 0.315585 1 Kr dxz - 19 0.175963 1 Kr dxy - + 25 0.833258 1 Kr dxy 24 0.739392 1 Kr dxx + 29 -0.650613 1 Kr dzz 26 -0.550122 1 Kr dxz + 28 0.404453 1 Kr dyz 19 -0.184082 1 Kr dxy + 18 -0.163346 1 Kr dxx + Vector 24 Occ=0.000000D+00 E= 5.522847D-01 - MO Center= 9.9D-16, 4.0D-17, 7.9D-17, r^2= 1.2D+00 + MO Center= 2.4D-16, 7.0D-17, -1.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.622451 1 Kr dxz 25 0.693862 1 Kr dxy - 20 -0.358430 1 Kr dxz 19 -0.153287 1 Kr dxy - + 27 0.977955 1 Kr dyy 29 -0.669713 1 Kr dzz + 24 -0.308242 1 Kr dxx 28 -0.289044 1 Kr dyz + 21 -0.216049 1 Kr dyy 26 0.178497 1 Kr dxz + Vector 25 Occ=0.000000D+00 E= 5.522847D-01 - MO Center= 7.8D-17, 4.2D-16, -1.2D-17, r^2= 1.2D+00 + MO Center= 5.9D-16, 7.9D-17, -3.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.414213 1 Kr dxy 28 0.856464 1 Kr dyz - 26 -0.618643 1 Kr dxz 19 -0.312426 1 Kr dxy - 22 -0.189209 1 Kr dyz - + 28 1.517358 1 Kr dyz 25 -0.676903 1 Kr dxy + 26 -0.460355 1 Kr dxz 22 -0.335213 1 Kr dyz + 27 0.192363 1 Kr dyy 24 -0.186715 1 Kr dxx + Vector 26 Occ=0.000000D+00 E= 5.522847D-01 - MO Center= 6.1D-18, 1.2D-16, -6.0D-16, r^2= 1.2D+00 + MO Center= -1.9D-15, 4.4D-16, 2.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.882078 1 Kr dyy 29 -0.882623 1 Kr dzz - 21 -0.194868 1 Kr dyy 23 0.194988 1 Kr dzz - + 25 1.246922 1 Kr dxy 26 -0.632232 1 Kr dxz + 24 -0.601813 1 Kr dxx 29 0.408392 1 Kr dzz + 19 -0.275469 1 Kr dxy 27 0.193422 1 Kr dyy + 28 0.170335 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 5.522847D-01 - MO Center= 8.9D-16, 2.6D-16, -1.4D-17, r^2= 1.2D+00 + MO Center= -5.7D-16, -1.1D-15, -3.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.018931 1 Kr dxx 27 -0.510091 1 Kr dyy - 29 -0.508841 1 Kr dzz 18 -0.225101 1 Kr dxx - + 26 1.473145 1 Kr dxz 28 0.733333 1 Kr dyz + 25 0.638689 1 Kr dxy 20 -0.325445 1 Kr dxz + 22 -0.162007 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 1.870446D+00 - MO Center= 8.9D-17, -4.8D-17, 6.5D-17, r^2= 1.7D+00 + MO Center= 7.5D-18, 1.6D-16, -3.1D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.017030 1 Kr s 24 -1.968781 1 Kr dxx 27 -1.968781 1 Kr dyy 29 -1.968781 1 Kr dzz 3 -0.943685 1 Kr s 4 -0.529769 1 Kr s 2 -0.161431 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.690060D+00 + MO Center= 1.2D-16, -3.1D-17, -2.1D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.774134 1 Kr pz 10 -0.571601 1 Kr py + 9 0.515778 1 Kr px 8 -0.319311 1 Kr pz + 7 0.235772 1 Kr py 6 -0.212746 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.690060D+00 + MO Center= 8.2D-17, 9.3D-17, 6.1D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.793670 1 Kr px 11 -0.708943 1 Kr pz + 6 -0.327370 1 Kr px 8 0.292422 1 Kr pz + 10 -0.243979 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.441667D+00 + MO Center= -5.6D-17, 1.2D-16, -4.0D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.914530 1 Kr dyy 18 -0.784671 1 Kr dxx + 22 -0.164518 1 Kr dyz + + Vector 11 Occ=1.000000D+00 E=-3.441667D+00 + MO Center= -6.0D-17, -3.7D-17, 2.4D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959814 1 Kr dzz 18 -0.579125 1 Kr dxx + 21 -0.380688 1 Kr dyy 22 -0.256223 1 Kr dyz + 20 0.237027 1 Kr dxz 19 -0.203612 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.441667D+00 + MO Center= 3.2D-17, 3.5D-17, 3.6D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.415749 1 Kr dxy 22 0.754849 1 Kr dyz + 20 -0.510187 1 Kr dxz 23 0.202974 1 Kr dzz + + Vector 13 Occ=1.000000D+00 E=-3.441667D+00 + MO Center= 2.0D-17, -8.5D-17, -4.9D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.484899 1 Kr dyz 19 -0.846210 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.441667D+00 + MO Center= 6.4D-17, -6.2D-18, -6.8D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.627252 1 Kr dxz 19 0.450719 1 Kr dxy + 22 0.314569 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-9.736612D-01 + MO Center= -1.6D-15, 5.4D-17, 1.0D-15, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.667430 1 Kr s 3 0.476458 1 Kr s + 5 -0.440884 1 Kr s 2 0.170687 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-4.318506D-01 + MO Center= 9.7D-16, 2.8D-16, -6.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.820129 1 Kr px 9 0.379947 1 Kr px + 14 -0.298284 1 Kr pz 15 0.242718 1 Kr px + 13 0.166007 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-4.318506D-01 + MO Center= -4.3D-16, -1.9D-16, 1.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.862513 1 Kr py 10 0.399582 1 Kr py + 16 0.255261 1 Kr py 12 -0.200422 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-4.318506D-01 + MO Center= -4.8D-16, 1.0D-15, 4.4D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.833741 1 Kr pz 11 0.386253 1 Kr pz + 12 0.276339 1 Kr px 17 0.246746 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 3.351003D-01 + MO Center= -1.2D-13, -1.2D-13, -2.7D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.889185 1 Kr px 16 0.889180 1 Kr py + 12 -0.769545 1 Kr px 13 -0.769540 1 Kr py + 9 -0.251681 1 Kr px 10 -0.251679 1 Kr py + 17 0.197411 1 Kr pz 14 -0.170849 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.351003D-01 + MO Center= -8.0D-14, 7.6D-14, 1.4D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.910484 1 Kr px 16 -0.875319 1 Kr py + 12 -0.787978 1 Kr px 13 0.757544 1 Kr py + 9 -0.257709 1 Kr px 10 0.247756 1 Kr py + 17 -0.158420 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 3.351003D-01 + MO Center= -2.1D-15, -2.1D-14, 1.0D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.247475 1 Kr pz 14 -1.079626 1 Kr pz + 11 -0.353093 1 Kr pz 16 -0.251870 1 Kr py + 13 0.217981 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.416231D-01 + MO Center= 2.0D-13, 6.5D-14, -8.9D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.563612 1 Kr s 4 1.900900 1 Kr s + 24 -0.716782 1 Kr dxx 27 -0.716782 1 Kr dyy + 29 -0.716782 1 Kr dzz 3 -0.314613 1 Kr s + 2 0.191640 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.522847D-01 + MO Center= -3.2D-18, 3.8D-16, -2.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.885886 1 Kr dyy 29 -0.876570 1 Kr dzz + 21 -0.195709 1 Kr dyy 23 0.193651 1 Kr dzz + + Vector 24 Occ=0.000000D+00 E= 5.522847D-01 + MO Center= 5.8D-16, 1.1D-16, -4.8D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.018966 1 Kr dxx 29 -0.517424 1 Kr dzz + 27 -0.501543 1 Kr dyy 18 -0.225109 1 Kr dxx + + Vector 25 Occ=0.000000D+00 E= 5.522847D-01 + MO Center= 1.3D-16, -7.9D-16, -7.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.581309 1 Kr dyz 25 -0.731373 1 Kr dxy + 22 -0.349341 1 Kr dyz 26 0.266974 1 Kr dxz + 19 0.161574 1 Kr dxy + + Vector 26 Occ=0.000000D+00 E= 5.522847D-01 + MO Center= 4.0D-16, -2.7D-16, 1.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.359130 1 Kr dxy 26 -0.824787 1 Kr dxz + 28 0.766971 1 Kr dyz 19 -0.300257 1 Kr dxy + 20 0.182211 1 Kr dxz 22 -0.169438 1 Kr dyz + + Vector 27 Occ=0.000000D+00 E= 5.522847D-01 + MO Center= 5.0D-16, -5.5D-17, -1.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.537362 1 Kr dxz 25 0.856403 1 Kr dxy + 20 -0.339632 1 Kr dxz 19 -0.189196 1 Kr dxy + + Vector 28 Occ=0.000000D+00 E= 1.870446D+00 + MO Center= 6.5D-17, 2.5D-16, -1.6D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.017030 1 Kr s 24 -1.968781 1 Kr dxx + 27 -1.968781 1 Kr dyy 29 -1.968781 1 Kr dzz + 3 -0.943685 1 Kr s 4 -0.529769 1 Kr s + 2 -0.161431 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.7s wall: 5.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 9 8 7 10 + overlap 1.000 1.000 0.755 0.812 0.943 1.000 0.812 0.780 0.899 0.910 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 14 13 15 18 16 17 20 19 + overlap 0.892 0.603 0.748 0.632 1.000 0.807 0.918 0.881 0.815 0.776 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 24 23 25 26 27 28 29 + overlap 0.958 1.000 0.722 0.927 0.884 0.748 0.934 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.40E-4 2.43E-4 2.45E-4 4.90E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.22E-2 6.40E-2 6.44E-2 6.44E-2 6.44E-2 6.44E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.54 0.54 0.55 0.55 0.55 0.55 0.11 0.0 0.0 0.0 +dft:xcrho 35 50 70 0.18 0.19 0.19 0.18 0.19 0.19 2.73E-3 0.0 0.0 0.0 +dft:tabcd 35 50 70 0.11 0.12 0.13 0.11 0.12 0.13 1.79E-3 0.0 0.0 0.0 +dft:ebf 35 50 70 3.30E-2 3.62E-2 3.80E-2 3.41E-2 3.55E-2 3.64E-2 5.20E-4 0.0 0.0 0.0 +dft:excf 35 50 70 4.80E-2 5.02E-2 5.10E-2 4.95E-2 5.05E-2 5.15E-2 7.35E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 1.48E-3 1.48E-3 1.48E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.65E-5 3.79E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 1.21E-3 1.21E-3 1.21E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 4.02E-3 4.03E-3 4.03E-3 8.06E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.54 0.54 0.55 0.55 0.55 0.55 0.11 0.0 0.0 0.0 +dft:dgemm 76 76 76 6.00E-3 6.00E-3 6.00E-3 3.07E-3 3.15E-3 3.18E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.75E-3 8.00E-3 7.81E-3 7.82E-3 7.83E-3 7.83E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.62 0.62 0.63 0.63 0.63 0.63 0.63 0.0 0.0 0.0 +dft:total 1 1 1 0.63 0.64 0.64 0.65 0.65 0.65 0.65 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.63D-04s + + + Task times cpu: 0.6s wall: 0.7s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.051510 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F T F 0.000000 1.431690 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 T T F F F 1.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -26839,12 +45163,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Slater Exchange Functional 1.052 local + OPTX Exchange Functional 1.432 non-local + OPTC Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -26856,7 +45181,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -26871,7 +45196,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -26880,18 +45205,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) - 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -26900,221 +45219,525 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 42.4 + Time prior to 1st pass: 42.4 - Time after variat. SCF: 434.9 - Time prior to 1st pass: 434.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.4939430021 -2.75D+03 3.37D-02 1.18D+00 436.0 - d= 0,ls=0.0,diis 2 -2753.4117907818 8.22D-02 2.81D-02 1.50D-01 437.0 - d= 0,ls=0.0,diis 3 -2753.4940792238 -8.23D-02 1.22D-02 6.43D-02 438.0 - d= 0,ls=0.0,diis 4 -2753.4734733056 2.06D-02 3.27D-04 4.60D-05 439.0 - d= 0,ls=0.0,diis 5 -2753.4742915400 -8.18D-04 3.54D-06 1.51D-08 440.1 - Resetting Diis - d= 0,ls=0.0,diis 6 -2753.4742942624 -2.72D-06 5.33D-07 1.02D-10 441.1 - d= 0,ls=0.0,diis 7 -2753.4742955076 -1.25D-06 4.72D-09 2.35D-15 442.1 - d= 0,ls=0.0,diis 8 -2753.4742955195 -1.19D-08 2.46D-09 2.97D-15 443.1 + d= 0,ls=0.0,diis 1 -2753.4939426424 -2.75D+03 5.03D-03 1.98D-01 42.5 + 5.03D-03 1.98D-01 + d= 0,ls=0.0,diis 2 -2753.4974737692 -3.53D-03 2.39D-03 5.94D-04 42.5 + 2.39D-03 5.94D-04 + d= 0,ls=0.0,diis 3 -2753.4976553683 -1.82D-04 9.82D-04 4.44D-04 42.6 + 9.82D-04 4.44D-04 + d= 0,ls=0.0,diis 4 -2753.4979240223 -2.69D-04 4.05D-05 4.79D-07 42.7 + 4.05D-05 4.79D-07 + d= 0,ls=0.0,diis 5 -2753.4979243891 -3.67D-07 4.22D-07 6.08D-11 42.8 + 4.22D-07 6.08D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.474295519494 - One electron energy = -3823.071786335730 - Coulomb energy = 1165.029943456141 - Exchange-Corr. energy = -95.432452639904 + Total DFT energy = -2753.497924389106 + One electron energy = -3828.337530366296 + Coulomb energy = 1170.500599834002 + Exchange-Corr. energy = -95.660993856811 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 35.999999980331 + Numeric. integr. density = 35.999999987841 - Total iterative time = 8.2s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-6.998135D+00 - MO Center= 2.2D-16, 3.9D-16, -6.4D-17, r^2= 9.8D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.169627D+00 + MO Center= 8.8D-16, -1.8D-16, -5.3D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.971679 1 Kr py 11 0.462275 1 Kr pz - 7 -0.400937 1 Kr py 8 -0.190745 1 Kr pz - 9 -0.169364 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-6.998135D+00 - MO Center= -2.0D-16, -2.3D-17, -8.9D-17, r^2= 9.8D-02 + 9 1.066627 1 Kr px 6 -0.439563 1 Kr px + 10 -0.222273 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.169627D+00 + MO Center= -1.5D-16, -1.4D-16, 8.3D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.062248 1 Kr px 6 -0.438308 1 Kr px - 10 0.225657 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-2.961891D+00 - MO Center= -1.1D-16, 1.3D-17, -1.8D-18, r^2= 1.1D-01 + 11 1.084093 1 Kr pz 8 -0.446760 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.122001D+00 + MO Center= -2.9D-16, -2.0D-17, -3.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.720010 1 Kr dxy - - Vector 11 Occ=2.000000D+00 E=-2.961891D+00 - MO Center= -1.2D-17, -1.9D-17, 2.7D-17, r^2= 1.1D-01 + 18 0.924843 1 Kr dxx 21 -0.696318 1 Kr dyy + 20 -0.311838 1 Kr dxz 22 0.259265 1 Kr dyz + 23 -0.228525 1 Kr dzz + + Vector 11 Occ=1.000000D+00 E=-3.122001D+00 + MO Center= 4.6D-17, 3.9D-17, 1.7D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.478378 1 Kr dyz 20 0.879597 1 Kr dxz - - Vector 12 Occ=2.000000D+00 E=-2.961891D+00 - MO Center= 3.7D-17, -1.9D-17, -1.6D-17, r^2= 1.1D-01 + 23 0.954799 1 Kr dzz 21 -0.633168 1 Kr dyy + 18 -0.321630 1 Kr dxx 22 0.280359 1 Kr dyz + 20 -0.195454 1 Kr dxz + + Vector 12 Occ=1.000000D+00 E=-3.122001D+00 + MO Center= 4.5D-16, -1.5D-16, 5.5D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.478137 1 Kr dxz 22 -0.879477 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-2.961891D+00 - MO Center= 7.6D-17, -1.6D-18, -1.2D-16, r^2= 1.1D-01 + 20 1.150386 1 Kr dxz 19 -0.911651 1 Kr dxy + 22 -0.730387 1 Kr dyz 21 -0.303524 1 Kr dyy + 18 0.163929 1 Kr dxx + + Vector 13 Occ=1.000000D+00 E=-3.122001D+00 + MO Center= 1.6D-16, 2.9D-16, 3.2D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.964600 1 Kr dzz 18 -0.687292 1 Kr dxx - 21 -0.277308 1 Kr dyy - - Vector 14 Occ=2.000000D+00 E=-2.961891D+00 - MO Center= 1.1D-17, -1.9D-16, 8.7D-18, r^2= 1.1D-01 + 22 1.490810 1 Kr dyz 20 0.809983 1 Kr dxz + 19 -0.251643 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.122001D+00 + MO Center= 3.2D-16, 3.9D-16, 2.3D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.953710 1 Kr dyy 18 -0.716964 1 Kr dxx - 23 -0.236746 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-7.047758D-01 - MO Center= 1.3D-16, 3.2D-16, -1.7D-17, r^2= 8.4D-01 + 19 1.427833 1 Kr dxy 20 0.921969 1 Kr dxz + 22 -0.251264 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-8.044103D-01 + MO Center= -5.5D-16, 7.0D-16, -7.0D-17, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.648427 1 Kr s 5 -0.501671 1 Kr s - 3 0.489598 1 Kr s 2 0.172194 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-2.413943D-01 - MO Center= 4.4D-16, 1.3D-17, 2.3D-16, r^2= 1.4D+00 + 4 0.681167 1 Kr s 3 0.472518 1 Kr s + 5 -0.425407 1 Kr s 2 0.174120 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.302650D-01 + MO Center= 9.9D-16, -3.5D-15, 7.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.751746 1 Kr px 9 0.359356 1 Kr px - 14 0.333800 1 Kr pz 15 0.302926 1 Kr px - 11 0.159566 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-2.413943D-01 - MO Center= 2.2D-16, 8.0D-16, -2.1D-16, r^2= 1.4D+00 + 12 0.888192 1 Kr px 9 0.412297 1 Kr px + 15 0.261367 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.302650D-01 + MO Center= -9.6D-16, 3.8D-16, 1.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.576578 1 Kr pz 13 0.556967 1 Kr py - 11 0.275620 1 Kr pz 10 0.266245 1 Kr py - 17 0.232339 1 Kr pz 16 0.224437 1 Kr py - 12 -0.199353 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-2.413943D-01 - MO Center= 3.3D-16, -1.1D-15, -2.8D-16, r^2= 1.4D+00 + 14 0.889320 1 Kr pz 11 0.412821 1 Kr pz + 17 0.261699 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.302650D-01 + MO Center= 1.9D-15, 9.5D-16, 2.5D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.605255 1 Kr py 14 -0.488396 1 Kr pz - 10 0.289329 1 Kr py 12 0.278443 1 Kr px - 16 0.243895 1 Kr py 11 -0.233467 1 Kr pz - 17 -0.196805 1 Kr pz - - Vector 19 Occ=0.000000D+00 E= 3.139500D-01 - MO Center= 3.6D-15, 2.0D-15, -2.5D-14, r^2= 3.5D+00 + 13 0.888237 1 Kr py 10 0.412318 1 Kr py + 16 0.261380 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.812113D-01 + MO Center= -3.1D-14, -2.4D-16, -3.5D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.238806 1 Kr pz 14 1.132958 1 Kr pz - 11 0.380259 1 Kr pz 15 0.185404 1 Kr px - 12 -0.169563 1 Kr px - - Vector 20 Occ=0.000000D+00 E= 3.139500D-01 - MO Center= -2.5D-14, -2.2D-15, -3.9D-15, r^2= 3.5D+00 + 15 1.268505 1 Kr px 12 -1.096790 1 Kr px + 9 -0.359246 1 Kr px + + Vector 20 Occ=0.000000D+00 E= 2.812113D-01 + MO Center= -5.5D-17, -4.6D-14, -4.3D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -1.236482 1 Kr px 12 1.130833 1 Kr px - 9 0.379546 1 Kr px 17 -0.193762 1 Kr pz - 14 0.177206 1 Kr pz - - Vector 21 Occ=0.000000D+00 E= 3.139500D-01 - MO Center= 1.9D-15, -1.8D-14, -1.1D-15, r^2= 3.5D+00 + 16 1.269867 1 Kr py 13 -1.097967 1 Kr py + 10 -0.359632 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 2.812113D-01 + MO Center= -3.1D-16, 1.1D-16, 5.9D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -1.247743 1 Kr py 13 1.141131 1 Kr py - 10 0.383003 1 Kr py - - Vector 22 Occ=0.000000D+00 E= 3.273309D-01 - MO Center= 1.9D-14, 1.9D-14, 3.0D-14, r^2= 2.8D+00 + 17 1.265473 1 Kr pz 14 -1.094168 1 Kr pz + 11 -0.358387 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 2.959935D-01 + MO Center= 3.2D-14, 4.6D-14, 1.3D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.559164 1 Kr s 4 1.908171 1 Kr s - 24 -0.717242 1 Kr dxx 27 -0.717242 1 Kr dyy - 29 -0.717242 1 Kr dzz 3 -0.306227 1 Kr s - 2 0.194907 1 Kr s - - Vector 23 Occ=0.000000D+00 E= 5.601487D-01 - MO Center= 1.0D-16, -6.9D-17, -2.9D-17, r^2= 1.2D+00 + 5 3.499525 1 Kr s 4 1.905997 1 Kr s + 24 -0.684030 1 Kr dxx 27 -0.684030 1 Kr dyy + 29 -0.684030 1 Kr dzz 3 -0.304215 1 Kr s + 2 0.194357 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.643131D-01 + MO Center= -9.8D-16, -1.0D-15, -5.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.440767 1 Kr dyz 26 -0.807170 1 Kr dxz - 25 -0.618810 1 Kr dxy 22 -0.325366 1 Kr dyz - 20 0.182282 1 Kr dxz - - Vector 24 Occ=0.000000D+00 E= 5.601487D-01 - MO Center= 2.7D-16, -2.5D-16, 9.0D-16, r^2= 1.2D+00 + 27 0.985871 1 Kr dyy 29 -0.556524 1 Kr dzz + 24 -0.429347 1 Kr dxx 28 0.357012 1 Kr dyz + 25 0.226206 1 Kr dxy 21 -0.218846 1 Kr dyy + + Vector 24 Occ=0.000000D+00 E= 4.643131D-01 + MO Center= -7.5D-17, 3.9D-16, -1.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.004616 1 Kr dzz 27 -0.636850 1 Kr dyy - 24 -0.367766 1 Kr dxx 23 -0.226870 1 Kr dzz - - Vector 25 Occ=0.000000D+00 E= 5.601487D-01 - MO Center= -4.2D-16, 2.2D-16, -2.0D-16, r^2= 1.2D+00 + 24 0.906999 1 Kr dxx 29 -0.764275 1 Kr dzz + 28 0.420258 1 Kr dyz 26 -0.220907 1 Kr dxz + 18 -0.201338 1 Kr dxx 25 0.190860 1 Kr dxy + 23 0.169656 1 Kr dzz + + Vector 25 Occ=0.000000D+00 E= 4.643131D-01 + MO Center= -9.2D-16, 2.9D-16, -2.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.639796 1 Kr dxy 26 -0.476586 1 Kr dxz - 28 0.431686 1 Kr dyz 19 -0.370312 1 Kr dxy - - Vector 26 Occ=0.000000D+00 E= 5.601487D-01 - MO Center= -9.1D-16, -5.3D-16, -9.4D-17, r^2= 1.2D+00 + 28 1.574577 1 Kr dyz 25 0.451030 1 Kr dxy + 29 0.365088 1 Kr dzz 22 -0.349529 1 Kr dyz + 27 -0.206470 1 Kr dyy 26 -0.176727 1 Kr dxz + 24 -0.158619 1 Kr dxx + + Vector 26 Occ=0.000000D+00 E= 4.643131D-01 + MO Center= -4.5D-16, 2.0D-15, 9.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.945491 1 Kr dxx 27 -0.786264 1 Kr dyy - 18 -0.213518 1 Kr dxx 26 -0.189224 1 Kr dxz - 21 0.177560 1 Kr dyy 29 -0.159227 1 Kr dzz - - Vector 27 Occ=0.000000D+00 E= 5.601487D-01 - MO Center= 3.3D-17, 1.1D-16, 2.9D-17, r^2= 1.2D+00 + 25 1.639385 1 Kr dxy 26 0.464078 1 Kr dxz + 28 -0.449663 1 Kr dyz 19 -0.363915 1 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.643131D-01 + MO Center= -7.0D-17, 1.5D-16, -2.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.481060 1 Kr dxz 28 0.919527 1 Kr dyz - 20 -0.334465 1 Kr dxz 22 -0.207655 1 Kr dyz - 25 0.197085 1 Kr dxy - - Vector 28 Occ=0.000000D+00 E= 1.817102D+00 - MO Center= -2.1D-17, 1.9D-16, -1.1D-16, r^2= 1.7D+00 + 26 1.677863 1 Kr dxz 20 -0.372456 1 Kr dxz + 25 -0.370813 1 Kr dxy 28 0.361313 1 Kr dyz + + Vector 28 Occ=0.000000D+00 E= 1.742018D+00 + MO Center= -1.1D-16, -3.4D-16, -1.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 4.014878 1 Kr s 24 -1.969294 1 Kr dxx - 27 -1.969294 1 Kr dyy 29 -1.969294 1 Kr dzz - 3 -0.939737 1 Kr s 4 -0.528285 1 Kr s - 2 -0.163911 1 Kr s + 5 4.074291 1 Kr s 24 -1.980293 1 Kr dxx + 27 -1.980293 1 Kr dyy 29 -1.980293 1 Kr dzz + 3 -0.949076 1 Kr s 4 -0.497828 1 Kr s + 2 -0.159242 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.169627D+00 + MO Center= -3.1D-16, -2.4D-16, -2.2D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.772781 1 Kr px 10 0.752484 1 Kr py + 6 -0.318467 1 Kr px 7 -0.310103 1 Kr py + 11 -0.165426 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.169627D+00 + MO Center= 1.0D-16, 9.4D-17, 5.5D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.057611 1 Kr pz 8 -0.435847 1 Kr pz + 9 0.265736 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.122001D+00 + MO Center= 7.8D-17, 1.0D-16, -5.0D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.676969 1 Kr dxy 22 -0.261655 1 Kr dyz + 20 -0.190611 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.122001D+00 + MO Center= 8.5D-17, -9.7D-17, 9.9D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.882996 1 Kr dyz 18 0.831808 1 Kr dxx + 21 -0.498492 1 Kr dyy 23 -0.333316 1 Kr dzz + 19 0.259677 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.122001D+00 + MO Center= -4.6D-17, 1.4D-16, 9.1D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.077962 1 Kr dyz 21 0.765389 1 Kr dyy + 23 -0.456002 1 Kr dzz 18 -0.309387 1 Kr dxx + 20 0.154361 1 Kr dxz + + Vector 13 Occ=1.000000D+00 E=-3.122001D+00 + MO Center= 3.2D-17, -1.5D-16, -5.1D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.969279 1 Kr dyz 23 0.807379 1 Kr dzz + 18 -0.438611 1 Kr dxx 21 -0.368768 1 Kr dyy + 19 0.226087 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.122001D+00 + MO Center= -1.2D-16, -6.2D-18, -1.1D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.695905 1 Kr dxz 19 0.184423 1 Kr dxy + + Vector 15 Occ=1.000000D+00 E=-8.044103D-01 + MO Center= 3.3D-16, 2.6D-15, -1.2D-15, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.681167 1 Kr s 3 0.472518 1 Kr s + 5 -0.425407 1 Kr s 2 0.174120 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.302650D-01 + MO Center= 8.0D-16, -7.1D-18, -1.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.619476 1 Kr px 14 -0.502488 1 Kr pz + 13 0.393362 1 Kr py 9 0.287560 1 Kr px + 11 -0.233254 1 Kr pz 10 0.182598 1 Kr py + 15 0.182292 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.302650D-01 + MO Center= 8.7D-16, 1.9D-15, 5.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.690382 1 Kr pz 13 0.507881 1 Kr py + 11 0.320474 1 Kr pz 12 0.237503 1 Kr px + 10 0.235757 1 Kr py 17 0.203157 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.302650D-01 + MO Center= 2.4D-15, 7.9D-16, 1.3D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.615062 1 Kr py 12 0.592300 1 Kr px + 10 -0.285511 1 Kr py 9 0.274945 1 Kr px + 14 0.248710 1 Kr pz 16 -0.180993 1 Kr py + 15 0.174295 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 2.812113D-01 + MO Center= 3.6D-14, 1.2D-14, 5.9D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.191589 1 Kr px 12 -1.030286 1 Kr px + 16 0.415457 1 Kr py 13 -0.359217 1 Kr py + 9 -0.337463 1 Kr px 17 0.168523 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.812113D-01 + MO Center= 2.0D-15, -5.7D-15, 9.2D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.201050 1 Kr py 13 -1.038466 1 Kr py + 15 -0.399296 1 Kr px 12 0.345244 1 Kr px + 10 -0.340142 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 2.812113D-01 + MO Center= -9.2D-15, 3.8D-15, 6.1D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.254416 1 Kr pz 14 -1.084607 1 Kr pz + 11 -0.355256 1 Kr pz 15 -0.203880 1 Kr px + 12 0.176281 1 Kr px + + Vector 22 Occ=0.000000D+00 E= 2.959935D-01 + MO Center= -2.8D-14, -1.1D-14, -6.7D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.499525 1 Kr s 4 1.905997 1 Kr s + 24 -0.684030 1 Kr dxx 27 -0.684030 1 Kr dyy + 29 -0.684030 1 Kr dzz 3 -0.304215 1 Kr s + 2 0.194357 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.643131D-01 + MO Center= -1.6D-15, -5.4D-16, 2.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.564646 1 Kr dxz 25 -0.738580 1 Kr dxy + 20 -0.347324 1 Kr dxz 28 0.311291 1 Kr dyz + 19 0.163952 1 Kr dxy + + Vector 24 Occ=0.000000D+00 E= 4.643131D-01 + MO Center= 1.5D-16, -2.1D-16, 5.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.839817 1 Kr dzz 24 0.781255 1 Kr dxx + 28 0.686523 1 Kr dyz 23 0.186425 1 Kr dzz + 18 -0.173425 1 Kr dxx 22 -0.152396 1 Kr dyz + + Vector 25 Occ=0.000000D+00 E= 4.643131D-01 + MO Center= -5.9D-17, 7.6D-16, 3.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.110965 1 Kr dyz 25 -0.737203 1 Kr dxy + 26 -0.595995 1 Kr dxz 27 -0.507984 1 Kr dyy + 29 0.482601 1 Kr dzz 22 -0.246615 1 Kr dyz + 19 0.163646 1 Kr dxy + + Vector 26 Occ=0.000000D+00 E= 4.643131D-01 + MO Center= -2.0D-15, -2.2D-15, -1.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.957039 1 Kr dyz 27 0.793818 1 Kr dyy + 24 -0.637629 1 Kr dxx 25 0.229011 1 Kr dxy + 22 -0.212446 1 Kr dyz 21 -0.176214 1 Kr dyy + 26 -0.159745 1 Kr dxz 29 -0.156189 1 Kr dzz + + Vector 27 Occ=0.000000D+00 E= 4.643131D-01 + MO Center= 4.7D-16, -2.3D-15, -4.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.402951 1 Kr dxy 28 0.630658 1 Kr dyz + 26 0.535777 1 Kr dxz 27 -0.383027 1 Kr dyy + 19 -0.311431 1 Kr dxy 29 0.267218 1 Kr dzz + + Vector 28 Occ=0.000000D+00 E= 1.742018D+00 + MO Center= -8.1D-16, 6.4D-16, 4.1D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.074291 1 Kr s 24 -1.980293 1 Kr dxx + 27 -1.980293 1 Kr dyy 29 -1.980293 1 Kr dzz + 3 -0.949076 1 Kr s 4 -0.497828 1 Kr s + 2 -0.159242 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 8.8s wall: 8.8s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 7 9 11 + overlap 1.000 1.000 0.821 0.805 0.894 1.000 0.834 0.784 0.951 0.880 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 14 12 10 15 18 17 18 19 20 + overlap 0.882 0.644 0.649 0.763 1.000 0.697 0.778 0.657 0.947 0.939 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 26 24 25 27 23 28 29 + overlap 0.989 1.000 0.864 0.950 0.666 0.750 0.958 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.41E-4 2.43E-4 2.44E-4 4.88E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.22E-2 6.40E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.45 0.45 0.45 0.46 0.46 0.46 9.15E-2 0.0 0.0 0.0 +dft:xcrho 35 50 70 7.80E-2 8.12E-2 8.60E-2 7.83E-2 8.02E-2 8.22E-2 1.17E-3 0.0 0.0 0.0 +dft:tabcd 35 50 70 0.10 0.11 0.12 0.11 0.11 0.12 1.68E-3 0.0 0.0 0.0 +dft:ebf 35 50 70 3.40E-2 3.50E-2 3.60E-2 3.41E-2 3.55E-2 3.68E-2 5.26E-4 0.0 0.0 0.0 +dft:excf 35 50 70 7.40E-2 7.57E-2 7.80E-2 7.39E-2 7.54E-2 7.71E-2 1.10E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 1.49E-3 1.49E-3 1.49E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.01E-5 4.16E-5 4.32E-5 8.63E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 1.21E-3 1.21E-3 1.22E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.50E-3 5.00E-3 4.06E-3 4.06E-3 4.07E-3 8.13E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.45 0.45 0.45 0.46 0.46 0.46 9.16E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.50E-3 4.00E-3 3.06E-3 3.14E-3 3.17E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.75E-3 8.00E-3 7.68E-3 7.70E-3 7.70E-3 7.70E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.52 0.53 0.54 0.54 0.54 0.54 0.54 0.0 0.0 0.0 +dft:total 1 1 1 0.53 0.54 0.55 0.56 0.56 0.56 0.56 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.63D-04s + + + Task times cpu: 0.5s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F T 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -27132,12 +45755,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -27149,7 +45774,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -27164,7 +45789,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -27173,17 +45798,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBE (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -27192,213 +45812,525 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 42.9 + Time prior to 1st pass: 42.9 - Time after variat. SCF: 443.8 - Time prior to 1st pass: 443.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2752.8399238844 -2.75D+03 8.55D-03 7.13D-01 444.7 - d= 0,ls=0.0,diis 2 -2752.8451977877 -5.27D-03 1.67D-03 1.12D-03 445.6 - d= 0,ls=0.0,diis 3 -2752.8452654092 -6.76D-05 7.99D-04 9.61D-05 446.6 - d= 0,ls=0.0,diis 4 -2752.8452789048 -1.35D-05 2.59D-04 3.32D-05 447.5 - d= 0,ls=0.0,diis 5 -2752.8452834215 -4.52D-06 5.63D-07 1.05D-10 448.4 - d= 0,ls=0.0,diis 6 -2752.8452834215 -1.27D-11 1.54D-09 6.62D-16 449.3 + d= 0,ls=0.0,diis 1 -2752.8399236317 -2.75D+03 4.27D-03 1.78D-01 43.0 + 4.27D-03 1.78D-01 + d= 0,ls=0.0,diis 2 -2752.8451975368 -5.27D-03 8.35D-04 2.79D-04 43.1 + 8.35D-04 2.79D-04 + d= 0,ls=0.0,diis 3 -2752.8452654100 -6.79D-05 3.99D-04 2.40D-05 43.2 + 3.99D-04 2.40D-05 + d= 0,ls=0.0,diis 4 -2752.8452789040 -1.35D-05 1.29D-04 8.31D-06 43.2 + 1.29D-04 8.31D-06 + d= 0,ls=0.0,diis 5 -2752.8452834205 -4.52D-06 2.82D-07 2.63D-11 43.3 + 2.82D-07 2.63D-11 + d= 0,ls=0.0,diis 6 -2752.8452834205 -1.18D-11 5.74D-10 1.04D-16 43.4 + 5.74D-10 1.04D-16 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2752.845283421481 - One electron energy = -3827.473504845087 - Coulomb energy = 1169.594343737126 - Exchange-Corr. energy = -94.966122313520 + Total DFT energy = -2752.845283420510 + One electron energy = -3827.473504674316 + Coulomb energy = 1169.594343557252 + Exchange-Corr. energy = -94.966122303446 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987044 - Total iterative time = 5.5s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.141623D+00 - MO Center= 3.2D-17, 8.9D-17, 2.3D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.141623D+00 + MO Center= -1.6D-16, 5.7D-17, -1.5D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.004603 1 Kr px 6 -0.414298 1 Kr px - 11 -0.395166 1 Kr pz 8 0.162966 1 Kr pz - 10 -0.151422 1 Kr py - - Vector 9 Occ=2.000000D+00 E=-7.141623D+00 - MO Center= -8.6D-17, 8.7D-17, -9.6D-17, r^2= 9.7D-02 + 11 0.893549 1 Kr pz 9 0.571862 1 Kr px + 8 -0.368499 1 Kr pz 10 0.250712 1 Kr py + 6 -0.235836 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.141623D+00 + MO Center= 2.3D-16, 4.6D-16, -8.8D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.977594 1 Kr pz 8 -0.403159 1 Kr pz - 10 -0.350068 1 Kr py 9 0.331777 1 Kr px - - Vector 10 Occ=2.000000D+00 E=-3.092818D+00 - MO Center= -4.6D-17, -1.3D-16, 1.9D-17, r^2= 1.1D-01 + 10 1.060435 1 Kr py 7 -0.437323 1 Kr py + 11 -0.227998 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.092818D+00 + MO Center= 3.0D-17, -4.2D-17, -1.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.607154 1 Kr dyz 20 0.611730 1 Kr dxz - - Vector 11 Occ=2.000000D+00 E=-3.092818D+00 - MO Center= 1.9D-17, -7.6D-18, -9.7D-17, r^2= 1.1D-01 + 18 0.970799 1 Kr dxx 23 -0.616717 1 Kr dzz + 21 -0.354083 1 Kr dyy 20 -0.215328 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.092818D+00 + MO Center= 2.8D-17, -5.6D-17, -1.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.607954 1 Kr dxz 22 -0.612676 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.092818D+00 - MO Center= -1.2D-16, -3.5D-17, 3.9D-18, r^2= 1.1D-01 + 22 1.566596 1 Kr dyz 20 -0.656337 1 Kr dxz + 19 -0.198920 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.092818D+00 + MO Center= 1.9D-17, -1.5D-16, -2.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.719865 1 Kr dxy - - Vector 13 Occ=2.000000D+00 E=-3.092818D+00 - MO Center= -9.7D-17, 2.5D-17, -1.7D-16, r^2= 1.1D-01 + 21 0.899955 1 Kr dyy 23 -0.768084 1 Kr dzz + 20 0.331998 1 Kr dxz + + Vector 13 Occ=1.000000D+00 E=-3.092818D+00 + MO Center= -7.7D-18, 4.3D-17, 1.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.946709 1 Kr dzz 18 -0.733688 1 Kr dxx - 21 -0.213020 1 Kr dyy - - Vector 14 Occ=2.000000D+00 E=-3.092818D+00 - MO Center= 2.7D-17, 2.9D-16, 4.6D-18, r^2= 1.1D-01 + 19 1.206262 1 Kr dxy 20 1.036246 1 Kr dxz + 22 0.609369 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.092818D+00 + MO Center= -9.9D-17, -3.5D-17, 1.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.970384 1 Kr dyy 18 -0.669740 1 Kr dxx - 23 -0.300645 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-8.153225D-01 - MO Center= -4.0D-16, -2.9D-16, 1.6D-16, r^2= 8.2D-01 + 19 1.205636 1 Kr dxy 20 -1.140218 1 Kr dxz + 22 -0.337182 1 Kr dyz 21 0.174519 1 Kr dyy + + Vector 15 Occ=1.000000D+00 E=-8.153225D-01 + MO Center= -4.7D-16, 5.0D-16, -6.1D-16, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.678317 1 Kr s 3 0.480887 1 Kr s 5 -0.442932 1 Kr s 2 0.174600 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.407873D-01 - MO Center= 1.0D-15, 8.6D-16, 1.1D-15, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.407873D-01 + MO Center= 1.7D-16, 3.5D-16, -1.1D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.823248 1 Kr pz 11 0.384760 1 Kr pz - 17 0.252160 1 Kr pz 12 0.244542 1 Kr px - 13 0.201114 1 Kr py - - Vector 17 Occ=2.000000D+00 E=-3.407873D-01 - MO Center= 7.7D-16, 8.5D-16, -4.9D-16, r^2= 1.2D+00 + 12 0.693072 1 Kr px 14 0.390862 1 Kr pz + 13 0.380610 1 Kr py 9 0.323920 1 Kr px + 15 0.212287 1 Kr px 11 0.182676 1 Kr pz + 10 0.177885 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-3.407873D-01 + MO Center= 4.8D-17, 9.1D-16, -7.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.795178 1 Kr py 10 0.371641 1 Kr py - 14 -0.273376 1 Kr pz 12 0.266351 1 Kr px - 16 0.243562 1 Kr py - - Vector 18 Occ=2.000000D+00 E=-3.407873D-01 - MO Center= 1.3D-15, -2.2D-15, -6.0D-16, r^2= 1.2D+00 + 13 0.785492 1 Kr py 12 -0.396420 1 Kr px + 10 0.367114 1 Kr py 16 0.240596 1 Kr py + 9 -0.185274 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-3.407873D-01 + MO Center= 7.0D-16, 4.7D-16, 2.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.804514 1 Kr px 9 0.376004 1 Kr px - 13 -0.324392 1 Kr py 15 0.246422 1 Kr px - 14 -0.159730 1 Kr pz 10 -0.151610 1 Kr py - + 14 0.788273 1 Kr pz 12 -0.374817 1 Kr px + 11 0.368414 1 Kr pz 17 0.241447 1 Kr pz + 9 -0.175178 1 Kr px + Vector 19 Occ=0.000000D+00 E= 2.660451D-01 - MO Center= 5.7D-15, 5.4D-15, -1.5D-13, r^2= 3.6D+00 + MO Center= -7.0D-15, -8.9D-14, -6.1D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.269645 1 Kr pz 14 -1.105182 1 Kr pz - 11 -0.364156 1 Kr pz - + 16 1.264884 1 Kr py 13 -1.101037 1 Kr py + 10 -0.362791 1 Kr py + Vector 20 Occ=0.000000D+00 E= 2.660451D-01 - MO Center= -2.6D-13, -4.2D-14, -1.1D-14, r^2= 3.6D+00 + MO Center= 1.6D-14, -4.9D-15, 5.3D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.254625 1 Kr px 12 -1.092107 1 Kr px - 9 -0.359848 1 Kr px 16 0.198377 1 Kr py - 13 -0.172680 1 Kr py - + 17 1.215532 1 Kr pz 14 -1.058078 1 Kr pz + 15 0.356399 1 Kr px 11 -0.348636 1 Kr pz + 12 -0.310232 1 Kr px + Vector 21 Occ=0.000000D+00 E= 2.660451D-01 - MO Center= 2.7D-14, -2.0D-13, -5.9D-15, r^2= 3.6D+00 + MO Center= -3.3D-14, 1.8D-15, 9.8D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.254962 1 Kr py 13 -1.092400 1 Kr py - 10 -0.359945 1 Kr py 15 -0.200076 1 Kr px - 12 0.174159 1 Kr px - + 15 1.216622 1 Kr px 12 -1.059027 1 Kr px + 17 -0.362799 1 Kr pz 9 -0.348948 1 Kr px + 14 0.315804 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 2.705377D-01 - MO Center= 2.2D-13, 2.3D-13, 1.7D-13, r^2= 2.7D+00 + MO Center= 2.4D-14, 9.2D-14, -5.6D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.505340 1 Kr s 4 1.906181 1 Kr s 24 -0.687286 1 Kr dxx 27 -0.687286 1 Kr dyy 29 -0.687286 1 Kr dzz 3 -0.303047 1 Kr s 2 0.194672 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.575671D-01 - MO Center= 7.5D-17, -4.1D-17, -2.5D-16, r^2= 1.2D+00 + MO Center= 2.7D-17, -6.2D-16, -3.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.925824 1 Kr dxx 29 -0.807493 1 Kr dzz - 28 -0.261441 1 Kr dyz 18 -0.207970 1 Kr dxx - 23 0.181389 1 Kr dzz - + 29 0.972591 1 Kr dzz 27 -0.747063 1 Kr dyy + 24 -0.225529 1 Kr dxx 23 -0.218476 1 Kr dzz + 21 0.167815 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 4.575671D-01 - MO Center= -3.9D-17, -2.9D-17, -9.2D-17, r^2= 1.2D+00 + MO Center= 1.9D-16, -2.0D-17, -1.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.723768 1 Kr dyz 22 -0.387214 1 Kr dyz - 24 0.200203 1 Kr dxx 27 -0.176974 1 Kr dyy - + 26 1.686591 1 Kr dxz 28 0.407167 1 Kr dyz + 20 -0.378863 1 Kr dxz 25 0.323635 1 Kr dxy + Vector 25 Occ=0.000000D+00 E= 4.575671D-01 - MO Center= -9.4D-17, 1.1D-16, -4.1D-16, r^2= 1.2D+00 + MO Center= 3.5D-18, 2.6D-16, -4.8D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.996436 1 Kr dyy 29 -0.620641 1 Kr dzz - 24 -0.375795 1 Kr dxx 28 0.274744 1 Kr dyz - 21 -0.223832 1 Kr dyy - + 28 1.505534 1 Kr dyz 25 -0.809106 1 Kr dxy + 22 -0.338192 1 Kr dyz 26 -0.211383 1 Kr dxz + 24 -0.204622 1 Kr dxx 19 0.181752 1 Kr dxy + 27 0.179846 1 Kr dyy + Vector 26 Occ=0.000000D+00 E= 4.575671D-01 - MO Center= 4.3D-16, 4.5D-18, -1.8D-16, r^2= 1.2D+00 + MO Center= -8.9D-16, -1.1D-15, 5.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.761363 1 Kr dxz 20 -0.395659 1 Kr dxz - + 24 0.972458 1 Kr dxx 27 -0.669381 1 Kr dyy + 28 0.337517 1 Kr dyz 29 -0.303077 1 Kr dzz + 18 -0.218446 1 Kr dxx 25 -0.171876 1 Kr dxy + 21 0.150365 1 Kr dyy + Vector 27 Occ=0.000000D+00 E= 4.575671D-01 - MO Center= 2.3D-15, 2.1D-15, 2.5D-17, r^2= 1.2D+00 + MO Center= -3.1D-17, -4.4D-16, 4.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.761464 1 Kr dxy 19 -0.395682 1 Kr dxy - + 25 1.525038 1 Kr dxy 28 0.751706 1 Kr dyz + 26 -0.474075 1 Kr dxz 19 -0.342573 1 Kr dxy + 22 -0.168858 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 1.729569D+00 - MO Center= 8.9D-17, 1.0D-16, -5.6D-17, r^2= 1.7D+00 + MO Center= 4.9D-17, 3.1D-16, -3.8D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.067011 1 Kr s 24 -1.978883 1 Kr dxx 27 -1.978883 1 Kr dyy 29 -1.978883 1 Kr dzz 3 -0.951601 1 Kr s 4 -0.498130 1 Kr s 2 -0.159349 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.141623D+00 + MO Center= -1.3D-16, 9.8D-17, -1.4D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.028600 1 Kr py 7 -0.424194 1 Kr py + 9 -0.328509 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.141623D+00 + MO Center= 1.4D-16, 3.7D-17, 4.6D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.949380 1 Kr px 11 0.482364 1 Kr pz + 6 -0.391524 1 Kr px 10 0.233058 1 Kr py + 8 -0.198927 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.092818D+00 + MO Center= -7.6D-17, 4.7D-17, 7.2D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.820179 1 Kr dxx 22 -0.781483 1 Kr dyz + 19 0.541176 1 Kr dxy 23 -0.474215 1 Kr dzz + 21 -0.345964 1 Kr dyy 20 0.152169 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.092818D+00 + MO Center= 5.5D-17, 1.6D-17, -8.5D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.176226 1 Kr dyz 19 -0.778802 1 Kr dxy + 18 0.523886 1 Kr dxx 23 -0.454050 1 Kr dzz + + Vector 12 Occ=1.000000D+00 E=-3.092818D+00 + MO Center= 3.1D-17, 2.2D-17, 1.3D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.425694 1 Kr dxy 22 0.946072 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.092818D+00 + MO Center= -7.8D-18, -9.1D-17, 2.3D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.925807 1 Kr dyy 23 -0.743709 1 Kr dzz + 22 -0.267113 1 Kr dyz 18 -0.182097 1 Kr dxx + + Vector 14 Occ=1.000000D+00 E=-3.092818D+00 + MO Center= 7.6D-17, -2.4D-18, -2.8D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.707627 1 Kr dxz 19 -0.162868 1 Kr dxy + + Vector 15 Occ=1.000000D+00 E=-8.153225D-01 + MO Center= -3.7D-16, -8.8D-17, -6.3D-17, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.678317 1 Kr s 3 0.480887 1 Kr s + 5 -0.442932 1 Kr s 2 0.174600 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.407873D-01 + MO Center= 1.7D-16, 1.4D-16, -1.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.738125 1 Kr px 13 0.441018 1 Kr py + 9 0.344976 1 Kr px 15 0.226087 1 Kr px + 10 0.206118 1 Kr py 14 -0.196623 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-3.407873D-01 + MO Center= 2.3D-16, -2.3D-16, -3.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.636389 1 Kr py 12 -0.480614 1 Kr px + 14 -0.376836 1 Kr pz 10 0.297428 1 Kr py + 9 -0.224624 1 Kr px 16 0.194925 1 Kr py + 11 -0.176121 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.407873D-01 + MO Center= -3.5D-16, 1.1D-15, 6.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.772865 1 Kr pz 13 0.422491 1 Kr py + 11 0.361212 1 Kr pz 17 0.236728 1 Kr pz + 10 0.197459 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.660451D-01 + MO Center= 2.8D-14, -5.6D-14, 8.4D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.021871 1 Kr pz 14 -0.889502 1 Kr pz + 16 -0.681709 1 Kr py 13 0.593403 1 Kr py + 15 0.327800 1 Kr px 11 -0.293090 1 Kr pz + 12 -0.285339 1 Kr px 10 0.195526 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 2.660451D-01 + MO Center= -1.1D-14, -8.3D-14, -5.2D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.071018 1 Kr py 13 -0.932283 1 Kr py + 17 0.672358 1 Kr pz 14 -0.585264 1 Kr pz + 10 -0.307187 1 Kr py 11 -0.192844 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 2.660451D-01 + MO Center= 5.1D-14, 2.4D-15, -1.5D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.221348 1 Kr px 12 -1.063141 1 Kr px + 9 -0.350304 1 Kr px 17 -0.346575 1 Kr pz + 14 0.301682 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 2.705377D-01 + MO Center= -6.7D-14, 1.4D-13, -1.7D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.505340 1 Kr s 4 1.906181 1 Kr s + 24 -0.687286 1 Kr dxx 27 -0.687286 1 Kr dyy + 29 -0.687286 1 Kr dzz 3 -0.303047 1 Kr s + 2 0.194672 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.575671D-01 + MO Center= 1.1D-16, 9.8D-16, 2.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.703874 1 Kr dxy 26 0.434940 1 Kr dxz + 19 -0.382746 1 Kr dxy + + Vector 24 Occ=0.000000D+00 E= 4.575671D-01 + MO Center= -3.4D-17, -1.2D-15, 4.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.646056 1 Kr dyz 22 -0.369758 1 Kr dyz + 29 -0.326879 1 Kr dzz 24 0.297757 1 Kr dxx + + Vector 25 Occ=0.000000D+00 E= 4.575671D-01 + MO Center= -1.4D-16, -1.1D-16, -2.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.881834 1 Kr dxx 29 -0.757641 1 Kr dzz + 28 -0.608967 1 Kr dyz 18 -0.198089 1 Kr dxx + 23 0.170191 1 Kr dzz + + Vector 26 Occ=0.000000D+00 E= 4.575671D-01 + MO Center= -3.2D-17, -6.7D-17, -9.2D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.010904 1 Kr dyy 29 -0.596695 1 Kr dzz + 24 -0.414209 1 Kr dxx 21 -0.227082 1 Kr dyy + + Vector 27 Occ=0.000000D+00 E= 4.575671D-01 + MO Center= -1.5D-17, -3.0D-18, 1.5D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.709157 1 Kr dxz 25 -0.438011 1 Kr dxy + 20 -0.383932 1 Kr dxz + + Vector 28 Occ=0.000000D+00 E= 1.729569D+00 + MO Center= -1.8D-16, 2.9D-16, -3.4D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.067011 1 Kr s 24 -1.978883 1 Kr dxx + 27 -1.978883 1 Kr dyy 29 -1.978883 1 Kr dzz + 3 -0.951601 1 Kr s 4 -0.498130 1 Kr s + 2 -0.159349 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 6.2s wall: 6.2s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 9 8 10 + overlap 1.000 1.000 0.770 0.815 0.882 1.000 0.794 0.869 0.919 0.763 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 12 14 15 16 17 18 20 19 + overlap 0.612 0.952 0.818 0.716 1.000 0.775 0.917 0.737 0.881 0.887 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 26 27 24 25 23 28 29 + overlap 0.994 1.000 0.800 0.881 0.785 0.680 0.802 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.94E-4 2.96E-4 2.98E-4 4.96E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.20E-2 6.30E-2 6.47E-2 6.47E-2 6.47E-2 6.47E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.49 0.49 0.50 0.50 0.50 0.50 8.31E-2 0.0 0.0 0.0 +dft:xcrho 48 60 66 9.50E-2 9.70E-2 0.10 9.27E-2 9.65E-2 0.10 1.53E-3 0.0 0.0 0.0 +dft:tabcd 48 60 66 0.13 0.13 0.14 0.13 0.14 0.14 2.13E-3 0.0 0.0 0.0 +dft:ebf 48 60 66 4.00E-2 4.20E-2 4.40E-2 4.20E-2 4.26E-2 4.41E-2 6.68E-4 0.0 0.0 0.0 +dft:excf 48 60 66 4.10E-2 4.27E-2 4.50E-2 4.00E-2 4.24E-2 4.39E-2 6.65E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 1.77E-3 1.77E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.39E-5 4.51E-5 4.84E-5 8.07E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.44E-3 1.44E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.25E-3 5.00E-3 4.82E-3 4.82E-3 4.82E-3 8.04E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.49 0.49 0.50 0.50 0.50 0.50 8.32E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.50E-3 5.00E-3 3.66E-3 3.75E-3 3.79E-3 4.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.50E-3 7.00E-3 7.63E-3 7.65E-3 7.65E-3 7.65E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.57 0.57 0.58 0.58 0.58 0.58 0.58 0.0 0.0 0.0 +dft:total 1 1 1 0.58 0.59 0.59 0.60 0.60 0.60 0.60 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.90D+02 + with a timing overhead of 1.95D-04s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F T T F 0.000000 1.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -27416,12 +46348,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + RevPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -27433,7 +46366,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -27448,7 +46381,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -27457,17 +46390,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 revPBE (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -27476,213 +46404,532 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 43.5 + Time prior to 1st pass: 43.5 - Time after variat. SCF: 450.0 - Time prior to 1st pass: 450.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.0106072006 -2.75D+03 8.52D-03 6.12D-01 450.9 - d= 0,ls=0.0,diis 2 -2753.0154669423 -4.86D-03 1.77D-03 1.05D-03 451.8 - d= 0,ls=0.0,diis 3 -2753.0155358408 -6.89D-05 8.42D-04 1.20D-04 452.7 - d= 0,ls=0.0,diis 4 -2753.0155535741 -1.77D-05 2.49D-04 3.19D-05 453.6 - d= 0,ls=0.0,diis 5 -2753.0155577852 -4.21D-06 4.63D-07 7.54D-11 454.6 - d= 0,ls=0.0,diis 6 -2753.0155577852 -1.64D-11 2.50D-09 1.90D-15 455.5 + d= 0,ls=0.0,diis 1 -2753.0106068880 -2.75D+03 4.26D-03 1.53D-01 43.6 + 4.26D-03 1.53D-01 + d= 0,ls=0.0,diis 2 -2753.0154666347 -4.86D-03 8.86D-04 2.63D-04 43.7 + 8.86D-04 2.63D-04 + d= 0,ls=0.0,diis 3 -2753.0155358423 -6.92D-05 4.21D-04 2.99D-05 43.8 + 4.21D-04 2.99D-05 + d= 0,ls=0.0,diis 4 -2753.0155535733 -1.77D-05 1.25D-04 7.98D-06 43.8 + 1.25D-04 7.98D-06 + d= 0,ls=0.0,diis 5 -2753.0155577842 -4.21D-06 2.32D-07 1.88D-11 43.9 + 2.32D-07 1.88D-11 + d= 0,ls=0.0,diis 6 -2753.0155577842 -1.27D-11 1.01D-09 3.14D-16 44.0 + 1.01D-09 3.14D-16 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.015557785172 - One electron energy = -3827.526702060657 - Coulomb energy = 1169.650902824787 - Exchange-Corr. energy = -95.139758549302 + Total DFT energy = -2753.015557784207 + One electron energy = -3827.526701878763 + Coulomb energy = 1169.650902633673 + Exchange-Corr. energy = -95.139758539117 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987152 - Total iterative time = 5.5s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.140470D+00 - MO Center= -4.8D-17, 1.5D-16, 1.7D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.140470D+00 + MO Center= -3.1D-18, 2.8D-16, 1.1D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.015379 1 Kr pz 8 -0.418733 1 Kr pz - 9 0.338342 1 Kr px 10 0.207673 1 Kr py - - Vector 9 Occ=2.000000D+00 E=-7.140470D+00 - MO Center= -1.1D-16, -1.2D-16, 2.7D-17, r^2= 9.7D-02 + 10 1.044900 1 Kr py 7 -0.430907 1 Kr py + 9 0.282625 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.140470D+00 + MO Center= -2.7D-16, -1.7D-16, 1.6D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.885665 1 Kr px 10 -0.612666 1 Kr py - 6 -0.365240 1 Kr px 7 0.252658 1 Kr py - 11 -0.169812 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.089937D+00 - MO Center= -3.5D-18, 7.0D-17, 3.2D-17, r^2= 1.1D-01 + 9 0.985242 1 Kr px 11 0.414369 1 Kr pz + 6 -0.406305 1 Kr px 10 -0.214930 1 Kr py + 8 -0.170882 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.089937D+00 + MO Center= 1.8D-16, 8.1D-17, -1.3D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.681560 1 Kr dyz 19 -0.357180 1 Kr dxy - - Vector 11 Occ=2.000000D+00 E=-3.089937D+00 - MO Center= -2.2D-17, -5.6D-18, -1.4D-17, r^2= 1.1D-01 + 23 0.910805 1 Kr dzz 18 -0.713387 1 Kr dxx + 19 -0.435699 1 Kr dxy 21 -0.197419 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.089937D+00 + MO Center= 1.1D-16, -2.6D-16, 1.2D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.637354 1 Kr dxz 19 0.528122 1 Kr dxy - - Vector 12 Occ=2.000000D+00 E=-3.089937D+00 - MO Center= 5.6D-17, -1.7D-17, 2.6D-17, r^2= 1.1D-01 + 21 0.970478 1 Kr dyy 18 -0.665274 1 Kr dxx + 23 -0.305204 1 Kr dzz + + Vector 12 Occ=1.000000D+00 E=-3.089937D+00 + MO Center= -3.4D-17, 5.3D-17, -1.8D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.598175 1 Kr dxy 20 -0.523718 1 Kr dxz - 22 0.363792 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.089937D+00 - MO Center= 3.7D-17, 2.3D-16, -6.9D-17, r^2= 1.1D-01 + 22 1.425761 1 Kr dyz 20 -0.927398 1 Kr dxz + 19 -0.261664 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.089937D+00 + MO Center= -6.3D-17, 9.0D-17, -5.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.963279 1 Kr dyy 23 -0.692003 1 Kr dzz - 18 -0.271276 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.089937D+00 - MO Center= 4.1D-17, -3.8D-17, -1.3D-16, r^2= 1.1D-01 + 20 1.321514 1 Kr dxz 19 -0.835086 1 Kr dxy + 22 0.705662 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.089937D+00 + MO Center= -1.3D-17, 2.5D-17, 2.9D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.955715 1 Kr dxx 23 -0.712855 1 Kr dzz - 21 -0.242860 1 Kr dyy - - Vector 15 Occ=2.000000D+00 E=-8.133965D-01 - MO Center= 2.4D-17, -7.1D-17, 7.7D-16, r^2= 8.2D-01 + 19 1.416246 1 Kr dxy 22 0.644084 1 Kr dyz + 20 0.589767 1 Kr dxz 23 0.247593 1 Kr dzz + 18 -0.171483 1 Kr dxx + + Vector 15 Occ=1.000000D+00 E=-8.133965D-01 + MO Center= 1.3D-15, -1.9D-15, -1.6D-15, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.677346 1 Kr s 3 0.478219 1 Kr s 5 -0.437377 1 Kr s 2 0.174262 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.393077D-01 - MO Center= 5.0D-17, 3.9D-16, 2.4D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.393077D-01 + MO Center= -5.3D-16, 4.1D-16, -5.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.881487 1 Kr pz 11 0.411640 1 Kr pz - 17 0.268573 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-3.393077D-01 - MO Center= 1.5D-16, 1.5D-16, -7.7D-17, r^2= 1.2D+00 + 12 0.684973 1 Kr px 13 -0.557055 1 Kr py + 9 0.319871 1 Kr px 10 -0.260136 1 Kr py + 15 0.208699 1 Kr px 16 -0.169725 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-3.393077D-01 + MO Center= 8.3D-16, -5.7D-16, 1.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.741947 1 Kr px 13 0.478291 1 Kr py - 9 0.346477 1 Kr px 15 0.226058 1 Kr px - 10 0.223354 1 Kr py - - Vector 18 Occ=2.000000D+00 E=-3.393077D-01 - MO Center= -6.9D-16, 5.1D-16, 5.6D-16, r^2= 1.2D+00 + 14 0.830013 1 Kr pz 11 0.387603 1 Kr pz + 17 0.252890 1 Kr pz 13 0.224727 1 Kr py + 12 0.200732 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-3.393077D-01 + MO Center= -2.3D-15, -1.5D-15, -2.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.741738 1 Kr py 12 -0.476776 1 Kr px - 10 0.346379 1 Kr py 16 0.225994 1 Kr py - 9 -0.222647 1 Kr px - + 13 0.647229 1 Kr py 12 0.519843 1 Kr px + 10 0.302245 1 Kr py 14 -0.300957 1 Kr pz + 9 0.242758 1 Kr px 16 0.197199 1 Kr py + 15 0.158387 1 Kr px + Vector 19 Occ=0.000000D+00 E= 2.700058D-01 - MO Center= 7.2D-16, 5.5D-16, 1.9D-14, r^2= 3.6D+00 + MO Center= 4.0D-15, -1.3D-13, -4.5D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.268363 1 Kr pz 14 -1.103078 1 Kr pz - 11 -0.363195 1 Kr pz - + 16 1.270237 1 Kr py 13 -1.104707 1 Kr py + 10 -0.363732 1 Kr py + Vector 20 Occ=0.000000D+00 E= 2.700058D-01 - MO Center= 7.1D-14, 5.3D-15, -4.8D-15, r^2= 3.6D+00 + MO Center= -8.6D-14, 9.1D-16, -9.9D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.264361 1 Kr px 12 -1.099596 1 Kr px - 9 -0.362049 1 Kr px - + 17 0.962286 1 Kr pz 14 -0.836886 1 Kr pz + 15 0.831175 1 Kr px 12 -0.722861 1 Kr px + 11 -0.275550 1 Kr pz 9 -0.238007 1 Kr px + Vector 21 Occ=0.000000D+00 E= 2.700058D-01 - MO Center= 1.0D-14, -1.2D-13, 3.3D-15, r^2= 3.6D+00 + MO Center= -1.9D-15, -6.4D-17, 1.4D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.266814 1 Kr py 13 -1.101730 1 Kr py - 10 -0.362752 1 Kr py - + 15 0.961714 1 Kr px 12 -0.836389 1 Kr px + 17 -0.829921 1 Kr pz 14 0.721770 1 Kr pz + 9 -0.275386 1 Kr px 11 0.237648 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 2.762998D-01 - MO Center= -8.3D-14, 1.1D-13, -1.7D-14, r^2= 2.7D+00 + MO Center= 8.3D-14, 1.3D-13, 1.0D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.502699 1 Kr s 4 1.906790 1 Kr s 24 -0.686024 1 Kr dxx 27 -0.686024 1 Kr dyy 29 -0.686024 1 Kr dzz 3 -0.303177 1 Kr s 2 0.194814 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.572592D-01 - MO Center= 1.5D-15, -2.6D-16, -3.4D-16, r^2= 1.2D+00 + MO Center= 9.0D-17, 1.7D-15, 1.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.985450 1 Kr dxx 27 -0.706981 1 Kr dyy - 29 -0.278469 1 Kr dzz 18 -0.221255 1 Kr dxx - 21 0.158733 1 Kr dyy - + 27 0.948995 1 Kr dyy 29 -0.747259 1 Kr dzz + 25 0.333223 1 Kr dxy 21 -0.213070 1 Kr dyy + 24 -0.201735 1 Kr dxx 23 0.167776 1 Kr dzz + Vector 24 Occ=0.000000D+00 E= 4.572592D-01 - MO Center= 1.7D-17, -1.3D-16, -9.6D-16, r^2= 1.2D+00 + MO Center= 2.4D-15, 1.4D-16, 1.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.979235 1 Kr dzz 27 -0.728767 1 Kr dyy - 24 -0.250468 1 Kr dxx 23 -0.219860 1 Kr dzz - 21 0.163624 1 Kr dyy - + 25 0.902399 1 Kr dxy 24 0.747811 1 Kr dxx + 28 0.737550 1 Kr dyz 29 -0.401982 1 Kr dzz + 27 -0.345829 1 Kr dyy 26 0.276634 1 Kr dxz + 19 -0.202609 1 Kr dxy 18 -0.167900 1 Kr dxx + 22 -0.165596 1 Kr dyz + Vector 25 Occ=0.000000D+00 E= 4.572592D-01 - MO Center= 5.7D-16, -8.6D-18, -6.0D-17, r^2= 1.2D+00 + MO Center= -2.4D-17, -8.2D-18, 2.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.748879 1 Kr dxz 20 -0.392662 1 Kr dxz - 25 0.209428 1 Kr dxy - + 26 1.574373 1 Kr dxz 25 -0.600734 1 Kr dxy + 28 0.485735 1 Kr dyz 20 -0.353481 1 Kr dxz + Vector 26 Occ=0.000000D+00 E= 4.572592D-01 - MO Center= 1.7D-16, 2.1D-16, -1.5D-16, r^2= 1.2D+00 + MO Center= -6.5D-16, 1.2D-15, 1.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.703784 1 Kr dxy 28 -0.399089 1 Kr dyz - 19 -0.382537 1 Kr dxy 26 -0.205303 1 Kr dxz - + 25 1.296535 1 Kr dxy 24 -0.598412 1 Kr dxx + 29 0.538013 1 Kr dzz 26 0.333399 1 Kr dxz + 19 -0.291101 1 Kr dxy + Vector 27 Occ=0.000000D+00 E= 4.572592D-01 - MO Center= -2.9D-16, -4.9D-16, -1.3D-15, r^2= 1.2D+00 + MO Center= -4.9D-16, 6.3D-16, 9.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.718178 1 Kr dyz 25 0.392618 1 Kr dxy - 22 -0.385769 1 Kr dyz - + 28 1.519770 1 Kr dyz 26 -0.670089 1 Kr dxz + 25 -0.385229 1 Kr dxy 22 -0.341222 1 Kr dyz + 24 -0.260220 1 Kr dxx 29 0.166789 1 Kr dzz + 20 0.150450 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.733327D+00 - MO Center= -3.0D-16, 4.9D-17, 3.1D-16, r^2= 1.7D+00 + MO Center= 4.5D-16, 1.6D-17, -2.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.069892 1 Kr s 24 -1.979345 1 Kr dxx 27 -1.979345 1 Kr dyy 29 -1.979345 1 Kr dzz 3 -0.951763 1 Kr s 4 -0.498190 1 Kr s 2 -0.159419 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.140470D+00 + MO Center= 9.6D-18, -1.2D-16, 1.5D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.002967 1 Kr py 7 -0.413614 1 Kr py + 9 -0.394107 1 Kr px 11 0.165330 1 Kr pz + 6 0.162526 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.140470D+00 + MO Center= -4.8D-16, -1.3D-17, -3.5D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.793114 1 Kr pz 9 0.731450 1 Kr px + 8 -0.327073 1 Kr pz 6 -0.301643 1 Kr px + 10 0.156680 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.089937D+00 + MO Center= 9.9D-17, 3.6D-17, -2.1D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.983876 1 Kr dxx 23 -0.604840 1 Kr dzz + 21 -0.379036 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.089937D+00 + MO Center= 2.5D-17, -1.1D-16, 8.2D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.040280 1 Kr dyz 21 0.730867 1 Kr dyy + 23 -0.605271 1 Kr dzz 20 -0.160776 1 Kr dxz + + Vector 12 Occ=1.000000D+00 E=-3.089937D+00 + MO Center= 2.1D-17, 1.2D-16, 1.1D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.313210 1 Kr dyz 21 -0.540823 1 Kr dyy + 23 0.487779 1 Kr dzz 19 -0.378779 1 Kr dxy + 20 0.164212 1 Kr dxz + + Vector 13 Occ=1.000000D+00 E=-3.089937D+00 + MO Center= -9.3D-17, 5.4D-17, -3.3D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.255669 1 Kr dxy 20 -1.108330 1 Kr dxz + 22 0.311589 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.089937D+00 + MO Center= -1.6D-17, 9.3D-17, 1.4D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.296184 1 Kr dxz 19 1.104101 1 Kr dxy + 22 0.229689 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-8.133965D-01 + MO Center= 7.8D-16, -1.6D-15, -1.4D-15, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.677346 1 Kr s 3 0.478219 1 Kr s + 5 -0.437377 1 Kr s 2 0.174262 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.393077D-01 + MO Center= 1.4D-16, 5.6D-16, -2.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.696791 1 Kr py 14 -0.481023 1 Kr pz + 10 0.325390 1 Kr py 12 0.250633 1 Kr px + 11 -0.224630 1 Kr pz 16 0.212300 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-3.393077D-01 + MO Center= 1.2D-15, -3.5D-16, -9.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.845385 1 Kr px 9 0.394781 1 Kr px + 15 0.257574 1 Kr px 13 -0.233880 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-3.393077D-01 + MO Center= 2.6D-16, 2.6D-16, 1.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.733480 1 Kr pz 13 0.489388 1 Kr py + 11 0.342523 1 Kr pz 10 0.228536 1 Kr py + 17 0.223478 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 2.700058D-01 + MO Center= 2.2D-14, -1.2D-13, 1.4D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.237456 1 Kr py 13 -1.076198 1 Kr py + 10 -0.354345 1 Kr py 15 -0.240932 1 Kr px + 12 0.209535 1 Kr px 17 -0.166316 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.700058D-01 + MO Center= -1.5D-13, -3.5D-14, -4.8D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.177480 1 Kr px 12 -1.024037 1 Kr px + 17 0.388957 1 Kr pz 9 -0.337171 1 Kr px + 14 -0.338271 1 Kr pz 16 0.281531 1 Kr py + 13 -0.244844 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 2.700058D-01 + MO Center= 2.7D-14, -5.6D-15, -7.7D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.199190 1 Kr pz 14 -1.042919 1 Kr pz + 15 -0.415331 1 Kr px 12 0.361207 1 Kr px + 11 -0.343388 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 2.762998D-01 + MO Center= 9.7D-14, 1.6D-13, 1.1D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.502699 1 Kr s 4 1.906790 1 Kr s + 24 -0.686024 1 Kr dxx 27 -0.686024 1 Kr dyy + 29 -0.686024 1 Kr dzz 3 -0.303177 1 Kr s + 2 0.194814 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.572592D-01 + MO Center= 7.0D-16, -8.9D-16, 3.4D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.679630 1 Kr dyz 25 0.475292 1 Kr dxy + 22 -0.377114 1 Kr dyz 26 -0.245705 1 Kr dxz + + Vector 24 Occ=0.000000D+00 E= 4.572592D-01 + MO Center= 5.3D-16, 6.3D-16, 1.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.977676 1 Kr dzz 27 -0.681988 1 Kr dyy + 24 -0.295688 1 Kr dxx 25 -0.279869 1 Kr dxy + 23 -0.219510 1 Kr dzz 21 0.153121 1 Kr dyy + + Vector 25 Occ=0.000000D+00 E= 4.572592D-01 + MO Center= -1.4D-15, 1.2D-16, 2.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.818678 1 Kr dxx 25 0.799601 1 Kr dxy + 27 -0.700454 1 Kr dyy 28 -0.321972 1 Kr dyz + 18 -0.183811 1 Kr dxx 19 -0.179528 1 Kr dxy + 21 0.157267 1 Kr dyy 26 -0.151412 1 Kr dxz + + Vector 26 Occ=0.000000D+00 E= 4.572592D-01 + MO Center= -2.2D-15, 2.1D-15, -8.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.331250 1 Kr dxy 26 -0.615276 1 Kr dxz + 24 -0.511574 1 Kr dxx 28 -0.419362 1 Kr dyz + 19 -0.298895 1 Kr dxy 27 0.286881 1 Kr dyy + 29 0.224693 1 Kr dzz + + Vector 27 Occ=0.000000D+00 E= 4.572592D-01 + MO Center= -3.7D-16, 4.2D-16, 1.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.625761 1 Kr dxz 25 0.632321 1 Kr dxy + 20 -0.365019 1 Kr dxz + + Vector 28 Occ=0.000000D+00 E= 1.733327D+00 + MO Center= 2.3D-16, 1.2D-16, -2.3D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.069892 1 Kr s 24 -1.979345 1 Kr dxx + 27 -1.979345 1 Kr dyy 29 -1.979345 1 Kr dzz + 3 -0.951763 1 Kr s 4 -0.498190 1 Kr s + 2 -0.159419 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 6.2s wall: 6.2s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 8 9 10 + overlap 1.000 1.000 0.968 0.919 0.934 1.000 0.759 0.770 0.854 0.804 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 17 18 16 19 20 + overlap 0.675 0.616 0.778 0.830 1.000 0.908 0.934 0.931 0.972 0.835 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 24 25 27 26 23 28 29 + overlap 0.860 1.000 0.874 0.721 0.723 0.754 0.800 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.83E-4 2.85E-4 2.86E-4 4.77E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.90E-2 6.15E-2 6.30E-2 6.39E-2 6.39E-2 6.39E-2 6.39E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.49 0.49 0.49 0.50 0.50 0.50 8.28E-2 0.0 0.0 0.0 +dft:xcrho 42 60 90 9.30E-2 9.62E-2 0.10 9.28E-2 9.63E-2 0.10 1.14E-3 0.0 0.0 0.0 +dft:tabcd 42 60 90 0.13 0.13 0.14 0.13 0.14 0.14 1.53E-3 0.0 0.0 0.0 +dft:ebf 42 60 90 3.90E-2 4.17E-2 4.30E-2 4.20E-2 4.26E-2 4.33E-2 4.81E-4 0.0 0.0 0.0 +dft:excf 42 60 90 3.70E-2 4.05E-2 4.50E-2 3.90E-2 4.14E-2 4.35E-2 4.84E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.75E-3 2.00E-3 1.77E-3 1.77E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.55E-5 4.71E-5 4.91E-5 8.19E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.45E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 5.00E-3 4.82E-3 4.82E-3 4.82E-3 8.03E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.49 0.49 0.49 0.50 0.50 0.50 8.29E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 7.50E-4 1.00E-3 3.64E-3 3.73E-3 3.77E-3 4.14E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.50E-3 8.00E-3 7.81E-3 7.83E-3 7.84E-3 7.84E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.57 0.57 0.58 0.58 0.58 0.58 0.58 0.0 0.0 0.0 +dft:total 1 1 1 0.58 0.58 0.59 0.60 0.60 0.60 0.60 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.90D+02 + with a timing overhead of 1.95D-04s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F T T F 0.000000 1.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -27700,12 +46947,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + RPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -27717,7 +46965,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -27732,7 +46980,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -27741,17 +46989,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 RPBE (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -27760,211 +47003,530 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 44.1 + Time prior to 1st pass: 44.1 - Time after variat. SCF: 456.1 - Time prior to 1st pass: 456.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.0752098871 -2.75D+03 8.46D-03 5.74D-01 457.1 - d= 0,ls=0.0,diis 2 -2753.0799270721 -4.72D-03 1.55D-03 1.02D-03 458.0 - d= 0,ls=0.0,diis 3 -2753.0799887423 -6.17D-05 7.36D-04 7.79D-05 458.9 - d= 0,ls=0.0,diis 4 -2753.0799995196 -1.08D-05 2.46D-04 2.94D-05 459.8 - d= 0,ls=0.0,diis 5 -2753.0800035808 -4.06D-06 5.38D-07 9.77D-11 460.7 - d= 0,ls=0.0,diis 6 -2753.0800035808 -2.50D-11 3.80D-09 4.69D-15 461.7 + d= 0,ls=0.0,diis 1 -2753.0752096344 -2.75D+03 4.23D-03 1.44D-01 44.2 + 4.23D-03 1.44D-01 + d= 0,ls=0.0,diis 2 -2753.0799268221 -4.72D-03 7.77D-04 2.56D-04 44.3 + 7.77D-04 2.56D-04 + d= 0,ls=0.0,diis 3 -2753.0799887430 -6.19D-05 3.68D-04 1.95D-05 44.3 + 3.68D-04 1.95D-05 + d= 0,ls=0.0,diis 4 -2753.0799995188 -1.08D-05 1.23D-04 7.35D-06 44.4 + 1.23D-04 7.35D-06 + d= 0,ls=0.0,diis 5 -2753.0800035799 -4.06D-06 2.69D-07 2.44D-11 44.5 + 2.69D-07 2.44D-11 + d= 0,ls=0.0,diis 6 -2753.0800035799 -1.64D-11 1.71D-09 9.43D-16 44.6 + 1.71D-09 9.43D-16 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.080003580843 - One electron energy = -3827.485510151932 - Coulomb energy = 1169.608600138028 - Exchange-Corr. energy = -95.203093566939 + Total DFT energy = -2753.080003579886 + One electron energy = -3827.485510004278 + Coulomb energy = 1169.608599983062 + Exchange-Corr. energy = -95.203093558670 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987063 - Total iterative time = 5.5s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.141931D+00 - MO Center= -2.2D-16, -8.2D-18, -9.4D-17, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.141931D+00 + MO Center= 1.9D-16, 2.3D-16, 1.1D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.034362 1 Kr pz 8 -0.426556 1 Kr pz - 10 -0.324659 1 Kr py - - Vector 9 Occ=2.000000D+00 E=-7.141931D+00 - MO Center= 4.5D-17, 5.6D-17, -1.9D-17, r^2= 9.7D-02 + 9 0.733188 1 Kr px 10 0.620288 1 Kr py + 11 0.516137 1 Kr pz 6 -0.302356 1 Kr px + 7 -0.255798 1 Kr py 8 -0.212848 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.141931D+00 + MO Center= 5.9D-17, -7.8D-17, -1.8D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.990761 1 Kr px 10 -0.454001 1 Kr py - 6 -0.408576 1 Kr px 7 0.187224 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.090696D+00 - MO Center= 2.1D-17, 4.8D-17, 1.0D-16, r^2= 1.1D-01 + 9 0.803531 1 Kr px 11 -0.543962 1 Kr pz + 10 -0.497157 1 Kr py 6 -0.331365 1 Kr px + 8 0.224322 1 Kr pz 7 0.205020 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.090696D+00 + MO Center= -1.0D-16, -1.6D-17, 3.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.684009 1 Kr dyz 19 0.347605 1 Kr dxy - - Vector 11 Occ=2.000000D+00 E=-3.090696D+00 - MO Center= 4.0D-17, 6.1D-17, -5.0D-18, r^2= 1.1D-01 + 18 0.967393 1 Kr dxx 21 -0.495974 1 Kr dyy + 23 -0.471419 1 Kr dzz 20 -0.350523 1 Kr dxz + 19 0.171026 1 Kr dxy + + Vector 11 Occ=1.000000D+00 E=-3.090696D+00 + MO Center= -2.1D-17, -4.1D-17, 9.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.680593 1 Kr dxy 22 -0.351047 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.090696D+00 - MO Center= 8.8D-17, -2.1D-18, 2.2D-17, r^2= 1.1D-01 + 23 -0.845023 1 Kr dzz 21 0.810803 1 Kr dyy + 22 -0.355674 1 Kr dyz 20 0.226806 1 Kr dxz + 19 0.195731 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.090696D+00 + MO Center= -5.0D-18, 4.4D-17, -2.3D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.715701 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.090696D+00 - MO Center= 1.5D-17, 6.4D-18, -2.1D-18, r^2= 1.1D-01 + 22 1.621691 1 Kr dyz 20 -0.366862 1 Kr dxz + 21 0.234906 1 Kr dyy 23 -0.181519 1 Kr dzz + + Vector 13 Occ=1.000000D+00 E=-3.090696D+00 + MO Center= -9.8D-17, -4.1D-17, 3.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.898343 1 Kr dxx 23 -0.816334 1 Kr dzz - - Vector 14 Occ=2.000000D+00 E=-3.090696D+00 - MO Center= 3.6D-18, -3.6D-17, 2.5D-17, r^2= 1.1D-01 + 20 1.628689 1 Kr dxz 22 0.422641 1 Kr dyz + 18 0.191290 1 Kr dxx 21 -0.166772 1 Kr dyy + + Vector 14 Occ=1.000000D+00 E=-3.090696D+00 + MO Center= -7.1D-17, -3.3D-17, -3.9D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.989880 1 Kr dyy 23 -0.566002 1 Kr dzz - 18 -0.423878 1 Kr dxx - - Vector 15 Occ=2.000000D+00 E=-8.136280D-01 - MO Center= 3.7D-16, 2.9D-16, -4.2D-16, r^2= 8.2D-01 + 19 1.696647 1 Kr dxy 22 0.158912 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-8.136280D-01 + MO Center= 6.4D-16, -1.6D-16, 2.2D-16, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.677838 1 Kr s 3 0.477209 1 Kr s 5 -0.435358 1 Kr s 2 0.174269 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.396009D-01 - MO Center= 4.3D-15, -4.2D-16, 4.0D-15, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.396009D-01 + MO Center= 3.0D-16, 2.1D-16, 9.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.816152 1 Kr pz 11 0.381150 1 Kr pz - 17 0.249748 1 Kr pz 13 -0.241654 1 Kr py - 12 0.231947 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-3.396009D-01 - MO Center= 6.3D-16, -1.6D-16, -6.5D-16, r^2= 1.2D+00 + 13 0.723394 1 Kr py 14 -0.490917 1 Kr pz + 10 0.337832 1 Kr py 11 -0.229263 1 Kr pz + 16 0.221363 1 Kr py 17 -0.150224 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-3.396009D-01 + MO Center= 1.6D-16, 7.8D-17, 2.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.847930 1 Kr py 10 0.395991 1 Kr py - 16 0.259472 1 Kr py 14 0.240909 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-3.396009D-01 - MO Center= -5.8D-16, -1.8D-17, 4.9D-18, r^2= 1.2D+00 + 14 0.662038 1 Kr pz 13 0.498703 1 Kr py + 11 0.309178 1 Kr pz 12 -0.302160 1 Kr px + 10 0.232899 1 Kr py 17 0.202588 1 Kr pz + 16 0.152606 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-3.396009D-01 + MO Center= -7.4D-16, -1.8D-16, -8.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.850425 1 Kr px 9 0.397156 1 Kr px - 15 0.260236 1 Kr px 14 -0.232720 1 Kr pz - + 12 0.820364 1 Kr px 9 0.383118 1 Kr px + 14 0.314652 1 Kr pz 15 0.251037 1 Kr px + Vector 19 Occ=0.000000D+00 E= 2.663833D-01 - MO Center= -6.4D-15, 1.0D-13, -2.1D-15, r^2= 3.6D+00 + MO Center= 6.4D-14, -4.1D-14, 1.6D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.269058 1 Kr py 13 -1.104491 1 Kr py - 10 -0.363680 1 Kr py - + 15 1.056602 1 Kr px 12 -0.919586 1 Kr px + 16 -0.655650 1 Kr py 13 0.570628 1 Kr py + 9 -0.302796 1 Kr px 17 0.264996 1 Kr pz + 14 -0.230632 1 Kr pz 10 0.187893 1 Kr py + Vector 20 Occ=0.000000D+00 E= 2.663833D-01 - MO Center= 4.4D-14, 3.0D-15, 1.3D-15, r^2= 3.6D+00 + MO Center= 3.2D-14, 5.2D-14, -2.7D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.268938 1 Kr px 12 -1.104387 1 Kr px - 9 -0.363646 1 Kr px - + 16 1.072511 1 Kr py 13 -0.933432 1 Kr py + 15 0.680272 1 Kr px 12 -0.592057 1 Kr px + 10 -0.307355 1 Kr py 9 -0.194949 1 Kr px + Vector 21 Occ=0.000000D+00 E= 2.663833D-01 - MO Center= 1.4D-15, -1.2D-15, -6.5D-14, r^2= 3.6D+00 + MO Center= -1.8D-15, 2.0D-15, 1.2D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.270669 1 Kr pz 14 -1.105894 1 Kr pz - 11 -0.364142 1 Kr pz - - Vector 22 Occ=0.000000D+00 E= 2.764517D-01 - MO Center= -4.0D-14, -1.0D-13, 6.6D-14, r^2= 2.7D+00 + 17 1.242106 1 Kr pz 14 -1.081034 1 Kr pz + 11 -0.355957 1 Kr pz 15 -0.193211 1 Kr px + 16 0.190659 1 Kr py 12 0.168156 1 Kr px + 13 -0.165935 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.764516D-01 + MO Center= -9.5D-14, -1.2D-14, -2.5D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.508844 1 Kr s 4 1.905708 1 Kr s 24 -0.688981 1 Kr dxx 27 -0.688981 1 Kr dyy 29 -0.688981 1 Kr dzz 3 -0.304052 1 Kr s 2 0.194410 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.569150D-01 - MO Center= -3.9D-15, 1.1D-16, -2.5D-15, r^2= 1.2D+00 + MO Center= -7.2D-17, 2.9D-16, 4.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.336541 1 Kr dxy 26 1.053743 1 Kr dxz - 28 -0.464573 1 Kr dyz 19 -0.299985 1 Kr dxy - 20 -0.236511 1 Kr dxz - + 26 1.544965 1 Kr dxz 28 -0.428381 1 Kr dyz + 29 -0.409204 1 Kr dzz 20 -0.346766 1 Kr dxz + 27 0.270290 1 Kr dyy 25 -0.160094 1 Kr dxy + Vector 24 Occ=0.000000D+00 E= 4.569150D-01 - MO Center= -2.7D-16, -1.1D-16, 1.7D-16, r^2= 1.2D+00 + MO Center= 3.3D-16, -1.7D-15, -3.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.377213 1 Kr dxz 25 -1.102736 1 Kr dxy - 20 -0.309114 1 Kr dxz 19 0.247508 1 Kr dxy - + 27 0.972290 1 Kr dyy 29 -0.508064 1 Kr dzz + 24 -0.464226 1 Kr dxx 26 -0.441590 1 Kr dxz + 28 0.252414 1 Kr dyz 21 -0.218229 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 4.569150D-01 - MO Center= 1.6D-16, 1.8D-17, -8.1D-16, r^2= 1.2D+00 + MO Center= 3.2D-16, -1.4D-16, 4.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.011448 1 Kr dzz 27 -0.563998 1 Kr dyy - 24 -0.447451 1 Kr dxx 23 -0.227018 1 Kr dzz - 28 0.168886 1 Kr dyz - + 24 0.892863 1 Kr dxx 29 -0.782631 1 Kr dzz + 26 -0.516750 1 Kr dxz 18 -0.200402 1 Kr dxx + 23 0.175661 1 Kr dzz + Vector 26 Occ=0.000000D+00 E= 4.569150D-01 - MO Center= 1.4D-16, -2.8D-16, -7.7D-17, r^2= 1.2D+00 + MO Center= 2.6D-16, 3.3D-16, -4.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.805105 1 Kr dxx 27 -0.788515 1 Kr dyy - 28 -0.742856 1 Kr dyz 18 -0.180705 1 Kr dxx - 21 0.176981 1 Kr dyy 22 0.166733 1 Kr dyz - + 28 1.603037 1 Kr dyz 25 -0.621504 1 Kr dxy + 26 0.382723 1 Kr dxz 22 -0.359800 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 4.569150D-01 - MO Center= -1.3D-16, -3.1D-16, -5.0D-17, r^2= 1.2D+00 + MO Center= -3.2D-16, 1.4D-16, -7.3D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.522313 1 Kr dyz 24 0.435300 1 Kr dxx - 22 -0.341681 1 Kr dyz 26 0.312851 1 Kr dxz - 27 -0.312183 1 Kr dyy 25 0.310066 1 Kr dxy - + 25 1.637981 1 Kr dxy 28 0.543703 1 Kr dyz + 19 -0.367643 1 Kr dxy 26 0.346749 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.731548D+00 - MO Center= -8.0D-17, -4.4D-16, 1.7D-16, r^2= 1.7D+00 + MO Center= -1.0D-16, -3.5D-17, -2.5D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.065054 1 Kr s 24 -1.978436 1 Kr dxx 27 -1.978436 1 Kr dyy 29 -1.978436 1 Kr dzz 3 -0.950575 1 Kr s 4 -0.501352 1 Kr s 2 -0.159793 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.141931D+00 + MO Center= 1.8D-16, -8.0D-17, -2.8D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.953453 1 Kr pz 9 0.497300 1 Kr px + 8 -0.393190 1 Kr pz 6 -0.205079 1 Kr px + 10 0.179837 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.141931D+00 + MO Center= 4.9D-17, -1.7D-16, 4.1D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.784847 1 Kr px 10 0.555362 1 Kr py + 11 -0.514110 1 Kr pz 6 -0.323660 1 Kr px + 7 -0.229024 1 Kr py 8 0.212011 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.090696D+00 + MO Center= -1.0D-16, 2.7D-17, 3.2D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.931974 1 Kr dxx 21 -0.763265 1 Kr dyy + 23 -0.168709 1 Kr dzz + + Vector 11 Occ=1.000000D+00 E=-3.090696D+00 + MO Center= -3.7D-17, 5.1D-17, -3.2D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.027627 1 Kr dyz 23 0.771237 1 Kr dzz + 21 -0.514919 1 Kr dyy 18 -0.256319 1 Kr dxx + 19 0.219442 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.090696D+00 + MO Center= 7.8D-18, 3.5D-17, 2.0D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.332949 1 Kr dyz 23 -0.581301 1 Kr dzz + 21 0.358706 1 Kr dyy 20 0.350734 1 Kr dxz + 18 0.222595 1 Kr dxx 19 0.171756 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.090696D+00 + MO Center= -2.9D-18, 2.3D-18, 3.6D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.672974 1 Kr dxz 22 -0.258644 1 Kr dyz + 19 0.159218 1 Kr dxy 23 0.150736 1 Kr dzz + + Vector 14 Occ=1.000000D+00 E=-3.090696D+00 + MO Center= 1.2D-16, 2.9D-17, -1.7D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.690601 1 Kr dxy 22 -0.244952 1 Kr dyz + 20 -0.183173 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-8.136280D-01 + MO Center= 5.0D-16, 1.7D-16, 1.7D-16, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.677838 1 Kr s 3 0.477209 1 Kr s + 5 -0.435358 1 Kr s 2 0.174269 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.396009D-01 + MO Center= 2.2D-15, 2.1D-15, 1.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.730537 1 Kr pz 13 0.455177 1 Kr py + 11 0.341167 1 Kr pz 17 0.223549 1 Kr pz + 10 0.212572 1 Kr py 12 0.193467 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.396009D-01 + MO Center= -4.2D-16, 3.0D-15, -3.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.686395 1 Kr py 14 -0.494139 1 Kr pz + 10 0.320553 1 Kr py 12 0.250973 1 Kr px + 11 -0.230767 1 Kr pz 16 0.210041 1 Kr py + 17 -0.151210 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.396009D-01 + MO Center= -6.1D-16, -6.8D-16, 5.9D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.823336 1 Kr px 9 0.384506 1 Kr px + 13 -0.316187 1 Kr py 15 0.251946 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 2.663833D-01 + MO Center= 1.6D-15, 2.4D-14, 2.1D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.263873 1 Kr py 13 -1.099979 1 Kr py + 10 -0.362194 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 2.663833D-01 + MO Center= 7.8D-14, -5.2D-15, 7.7D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.262292 1 Kr px 12 -1.098602 1 Kr px + 9 -0.361741 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.663833D-01 + MO Center= -6.3D-15, -5.5D-15, 6.1D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.260465 1 Kr pz 14 -1.097013 1 Kr pz + 11 -0.361218 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 2.764516D-01 + MO Center= -7.3D-14, -1.3D-14, -7.0D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.508844 1 Kr s 4 1.905708 1 Kr s + 24 -0.688981 1 Kr dxx 27 -0.688981 1 Kr dyy + 29 -0.688981 1 Kr dzz 3 -0.304052 1 Kr s + 2 0.194410 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.569150D-01 + MO Center= 6.8D-16, -1.8D-15, -1.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.844333 1 Kr dyz 26 -0.759824 1 Kr dxz + 27 -0.708631 1 Kr dyy 29 0.588268 1 Kr dzz + 25 -0.316260 1 Kr dxy 22 -0.189510 1 Kr dyz + 20 0.170541 1 Kr dxz 21 0.159051 1 Kr dyy + + Vector 24 Occ=0.000000D+00 E= 4.569150D-01 + MO Center= 9.0D-16, -4.7D-16, 1.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.973673 1 Kr dxx 29 -0.706707 1 Kr dzz + 28 0.278812 1 Kr dyz 27 -0.266966 1 Kr dyy + 18 -0.218540 1 Kr dxx 23 0.158620 1 Kr dzz + + Vector 25 Occ=0.000000D+00 E= 4.569150D-01 + MO Center= 2.9D-16, -1.2D-15, -1.0D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.214460 1 Kr dyz 25 -0.672998 1 Kr dxy + 27 0.619570 1 Kr dyy 29 -0.358360 1 Kr dzz + 22 -0.272584 1 Kr dyz 24 -0.261210 1 Kr dxx + 26 -0.163651 1 Kr dxz 19 0.151054 1 Kr dxy + + Vector 26 Occ=0.000000D+00 E= 4.569150D-01 + MO Center= -2.1D-15, -1.8D-15, -8.9D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.291046 1 Kr dxy 28 0.916035 1 Kr dyz + 26 0.751380 1 Kr dxz 19 -0.289774 1 Kr dxy + 22 -0.205603 1 Kr dyz 20 -0.168646 1 Kr dxz + + Vector 27 Occ=0.000000D+00 E= 4.569150D-01 + MO Center= -1.4D-15, -4.6D-16, -4.2D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.395189 1 Kr dxz 25 -0.946521 1 Kr dxy + 20 -0.313148 1 Kr dxz 27 -0.279704 1 Kr dyy + 29 0.222788 1 Kr dzz 19 0.212445 1 Kr dxy + + Vector 28 Occ=0.000000D+00 E= 1.731548D+00 + MO Center= -1.4D-16, 2.3D-17, -2.5D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.065054 1 Kr s 24 -1.978436 1 Kr dxx + 27 -1.978436 1 Kr dyy 29 -1.978436 1 Kr dzz + 3 -0.950575 1 Kr s 4 -0.501352 1 Kr s + 2 -0.159793 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 6.2s wall: 6.2s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 9 8 7 10 + overlap 1.000 1.000 0.741 0.906 0.826 1.000 0.642 0.815 0.827 0.917 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 17 16 18 20 19 + overlap 0.843 0.799 0.884 0.948 1.000 0.988 0.838 0.827 0.882 0.868 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 25 24 25 26 28 29 + overlap 0.972 1.000 0.743 0.673 0.934 0.710 0.924 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.85E-4 2.89E-4 2.93E-4 4.88E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.15E-2 6.20E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.49 0.50 0.50 0.50 0.50 0.50 8.33E-2 0.0 0.0 0.0 +dft:xcrho 48 60 78 9.10E-2 9.50E-2 0.10 9.29E-2 9.65E-2 0.10 1.32E-3 0.0 0.0 0.0 +dft:tabcd 48 60 78 0.13 0.14 0.14 0.13 0.14 0.14 1.80E-3 0.0 0.0 0.0 +dft:ebf 48 60 78 3.90E-2 4.30E-2 5.00E-2 4.16E-2 4.28E-2 4.35E-2 5.57E-4 0.0 0.0 0.0 +dft:excf 48 60 78 4.00E-2 4.45E-2 5.00E-2 4.12E-2 4.39E-2 4.63E-2 5.94E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 1.75E-3 1.75E-3 1.76E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.41E-5 4.62E-5 4.77E-5 7.95E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.45E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 4.50E-3 5.00E-3 4.83E-3 4.83E-3 4.83E-3 8.05E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.49 0.50 0.50 0.50 0.50 0.50 8.34E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 5.00E-3 6.00E-3 3.67E-3 3.77E-3 3.80E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.75E-3 8.00E-3 7.83E-3 7.85E-3 7.85E-3 7.85E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.57 0.57 0.58 0.58 0.58 0.58 0.58 0.0 0.0 0.0 +dft:total 1 1 1 0.58 0.59 0.60 0.60 0.60 0.60 0.60 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.90D+02 + with a timing overhead of 1.56D-04s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F T 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 T T F F F 1.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -27982,12 +47544,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PBEOP Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + OP_PBE96 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -27999,7 +47562,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -28014,7 +47577,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -28023,17 +47586,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBEOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 111, 5656 (1999) doi:10.1063/1.479954) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -28042,223 +47600,527 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 44.7 + Time prior to 1st pass: 44.7 - Time after variat. SCF: 462.3 - Time prior to 1st pass: 462.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2752.7640345768 -2.75D+03 8.89D-03 7.49D-01 463.2 - d= 0,ls=0.0,diis 2 -2752.7699945651 -5.96D-03 1.17D-03 1.33D-03 464.1 - d= 0,ls=0.0,diis 3 -2752.7700570858 -6.25D-05 3.66D-04 2.14D-05 465.0 - d= 0,ls=0.0,diis 4 -2752.7700593106 -2.22D-06 1.32D-04 7.62D-06 465.9 - d= 0,ls=0.0,diis 5 -2752.7700604552 -1.14D-06 3.96D-07 9.15D-11 466.7 - d= 0,ls=0.0,diis 6 -2752.7700604552 -1.82D-11 5.11D-09 9.02D-15 467.6 + d= 0,ls=0.0,diis 1 -2752.7640343159 -2.75D+03 4.45D-03 1.87D-01 44.8 + 4.45D-03 1.87D-01 + d= 0,ls=0.0,diis 2 -2752.7699943012 -5.96D-03 5.84D-04 3.32D-04 44.8 + 5.84D-04 3.32D-04 + d= 0,ls=0.0,diis 3 -2752.7700570856 -6.28D-05 1.83D-04 5.35D-06 44.9 + 1.83D-04 5.35D-06 + d= 0,ls=0.0,diis 4 -2752.7700593097 -2.22D-06 6.58D-05 1.90D-06 45.0 + 6.58D-05 1.90D-06 + d= 0,ls=0.0,diis 5 -2752.7700604542 -1.14D-06 1.98D-07 2.29D-11 45.1 + 1.98D-07 2.29D-11 + d= 0,ls=0.0,diis 6 -2752.7700604542 -1.82D-11 2.34D-09 1.87D-15 45.2 + 2.34D-09 1.87D-15 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2752.770060455184 - One electron energy = -3827.302569449279 - Coulomb energy = 1169.415545408076 - Exchange-Corr. energy = -94.883036413981 + Total DFT energy = -2752.770060454182 + One electron energy = -3827.302569294300 + Coulomb energy = 1169.415545246442 + Exchange-Corr. energy = -94.883036406325 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999986742 - Total iterative time = 5.3s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.128935D+00 - MO Center= -7.5D-17, 1.0D-16, 3.5D-17, r^2= 9.8D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.128935D+00 + MO Center= 1.8D-16, 2.8D-16, 1.0D-17, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.820085 1 Kr py 9 0.710409 1 Kr px - 7 -0.338202 1 Kr py 6 -0.292972 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-7.128935D+00 - MO Center= -4.7D-17, 9.1D-17, -9.7D-17, r^2= 9.8D-02 + 10 1.079669 1 Kr py 7 -0.445254 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.128935D+00 + MO Center= -3.6D-16, -1.1D-16, 1.5D-16, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.077684 1 Kr pz 8 -0.444436 1 Kr pz - 10 -0.159912 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.083660D+00 - MO Center= 2.5D-17, -1.0D-16, 1.3D-16, r^2= 1.1D-01 + 11 0.974788 1 Kr pz 9 0.464593 1 Kr px + 8 -0.402002 1 Kr pz 6 -0.191598 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.083660D+00 + MO Center= -6.8D-17, 8.1D-18, -8.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.633404 1 Kr dyz 19 0.495739 1 Kr dxy - 20 0.216007 1 Kr dxz - - Vector 11 Occ=2.000000D+00 E=-3.083660D+00 - MO Center= -9.9D-17, -1.1D-17, 2.8D-17, r^2= 1.1D-01 + 18 0.933019 1 Kr dxx 23 -0.732734 1 Kr dzz + 21 -0.200284 1 Kr dyy 22 0.186527 1 Kr dyz + 20 -0.150114 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.083660D+00 + MO Center= 2.6D-18, -4.8D-17, -5.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.645586 1 Kr dxy 22 -0.479476 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.083660D+00 - MO Center= 7.4D-17, -1.4D-17, -7.9D-17, r^2= 1.1D-01 + 21 0.893100 1 Kr dyy 23 -0.613330 1 Kr dzz + 20 0.468099 1 Kr dxz 22 0.407287 1 Kr dyz + 18 -0.279771 1 Kr dxx 19 0.267884 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.083660D+00 + MO Center= 1.4D-16, -1.4D-16, 1.9D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.700563 1 Kr dxz 22 -0.248982 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.083660D+00 - MO Center= 2.9D-16, 5.5D-18, -9.6D-17, r^2= 1.1D-01 + 20 1.520387 1 Kr dxz 19 -0.668185 1 Kr dxy + 22 -0.350868 1 Kr dyz 21 -0.155828 1 Kr dyy + + Vector 13 Occ=1.000000D+00 E=-3.083660D+00 + MO Center= 6.4D-17, 8.7D-17, 7.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.941367 1 Kr dxx 23 -0.745087 1 Kr dzz - 21 -0.196279 1 Kr dyy - - Vector 14 Occ=2.000000D+00 E=-3.083660D+00 - MO Center= 3.2D-17, 1.1D-16, -6.5D-17, r^2= 1.1D-01 + 22 1.232350 1 Kr dyz 19 0.855083 1 Kr dxy + 20 0.561596 1 Kr dxz 21 -0.350230 1 Kr dyy + 23 0.258301 1 Kr dzz + + Vector 14 Occ=1.000000D+00 E=-3.083660D+00 + MO Center= -5.7D-17, 7.4D-17, 1.2D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.973623 1 Kr dyy 23 -0.656956 1 Kr dzz - 18 -0.316667 1 Kr dxx - - Vector 15 Occ=2.000000D+00 E=-8.073223D-01 - MO Center= 1.1D-17, 2.4D-16, -6.1D-17, r^2= 8.2D-01 + 19 1.304991 1 Kr dxy 22 -1.057562 1 Kr dyz + 20 0.303793 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-8.073223D-01 + MO Center= -1.7D-15, -4.2D-17, -2.7D-15, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.680617 1 Kr s 3 0.483533 1 Kr s 5 -0.449464 1 Kr s 2 0.175272 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.320892D-01 - MO Center= 6.1D-16, 1.9D-16, 1.1D-15, r^2= 1.3D+00 + + Vector 16 Occ=1.000000D+00 E=-3.320892D-01 + MO Center= 1.9D-15, 5.9D-16, 2.0D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.807692 1 Kr px 9 0.378180 1 Kr px - 13 0.327610 1 Kr py 15 0.251037 1 Kr px - 10 0.153394 1 Kr py - - Vector 17 Occ=2.000000D+00 E=-3.320892D-01 - MO Center= -8.5D-17, 7.3D-17, 3.4D-16, r^2= 1.3D+00 + 14 0.690720 1 Kr pz 12 0.543184 1 Kr px + 11 0.323411 1 Kr pz 9 0.254331 1 Kr px + 17 0.214681 1 Kr pz 15 0.168826 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.320892D-01 + MO Center= -9.7D-16, -2.9D-16, -8.0D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.668611 1 Kr py 14 0.537141 1 Kr pz - 10 0.313059 1 Kr py 11 0.251502 1 Kr pz - 16 0.207809 1 Kr py 12 -0.193961 1 Kr px - 17 0.166947 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-3.320892D-01 - MO Center= 1.5D-15, 9.0D-16, 4.3D-17, r^2= 1.3D+00 + 12 0.689208 1 Kr px 14 -0.544131 1 Kr pz + 9 0.322703 1 Kr px 11 -0.254775 1 Kr pz + 15 0.214211 1 Kr px 17 -0.169120 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.320892D-01 + MO Center= -5.6D-16, 5.6D-18, -6.0D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.686421 1 Kr pz 13 -0.467774 1 Kr py - 11 0.321398 1 Kr pz 12 0.288436 1 Kr px - 10 -0.219023 1 Kr py 17 0.213345 1 Kr pz - + 13 0.877523 1 Kr py 10 0.410876 1 Kr py + 16 0.272741 1 Kr py + Vector 19 Occ=0.000000D+00 E= 2.664695D-01 - MO Center= -1.3D-13, -9.5D-14, -2.0D-14, r^2= 3.6D+00 + MO Center= -3.2D-14, -1.2D-13, -6.0D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.027912 1 Kr px 12 -0.896986 1 Kr px - 16 0.730171 1 Kr py 13 -0.637169 1 Kr py - 9 -0.296031 1 Kr px 10 -0.210284 1 Kr py - 17 0.157946 1 Kr pz - + 16 1.105593 1 Kr py 13 -0.964773 1 Kr py + 17 0.552178 1 Kr pz 14 -0.481847 1 Kr pz + 10 -0.318403 1 Kr py 15 0.295742 1 Kr px + 12 -0.258073 1 Kr px 11 -0.159023 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 2.664695D-01 - MO Center= 8.7D-15, -1.2D-14, -8.2D-16, r^2= 3.6D+00 + MO Center= -1.4D-13, 6.3D-14, -5.1D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.027811 1 Kr py 13 -0.896898 1 Kr py - 15 -0.742691 1 Kr px 12 0.648094 1 Kr px - 10 -0.296002 1 Kr py 9 0.213890 1 Kr px - + 15 1.099267 1 Kr px 12 -0.959253 1 Kr px + 16 -0.494770 1 Kr py 13 0.431750 1 Kr py + 17 0.401889 1 Kr pz 14 -0.350700 1 Kr pz + 9 -0.316581 1 Kr px + Vector 21 Occ=0.000000D+00 E= 2.664695D-01 - MO Center= 8.4D-15, 1.8D-14, -1.4D-13, r^2= 3.6D+00 + MO Center= 3.7D-14, 2.5D-14, -7.0D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.258188 1 Kr pz 14 -1.097932 1 Kr pz - 11 -0.362349 1 Kr pz 16 -0.158604 1 Kr py - + 17 1.071581 1 Kr pz 14 -0.935093 1 Kr pz + 15 -0.564666 1 Kr px 12 0.492744 1 Kr px + 16 -0.384144 1 Kr py 13 0.335216 1 Kr py + 11 -0.308608 1 Kr pz 9 0.162620 1 Kr px + Vector 22 Occ=0.000000D+00 E= 2.736311D-01 - MO Center= 1.2D-13, 8.9D-14, 1.6D-13, r^2= 2.7D+00 + MO Center= 1.4D-13, 3.2D-14, 1.8D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.513053 1 Kr s 4 1.904549 1 Kr s 24 -0.690936 1 Kr dxx 27 -0.690936 1 Kr dyy 29 -0.690936 1 Kr dzz 3 -0.303674 1 Kr s 2 0.194228 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.690298D-01 - MO Center= 1.8D-16, -6.9D-16, -7.1D-16, r^2= 1.2D+00 + MO Center= 3.5D-16, -1.2D-16, 5.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.999614 1 Kr dyz 24 -0.754981 1 Kr dxx - 29 0.676219 1 Kr dzz 22 -0.224807 1 Kr dyz - 26 -0.197144 1 Kr dxz 18 0.169790 1 Kr dxx - 23 -0.152077 1 Kr dzz - + 27 1.016715 1 Kr dyy 29 -0.533003 1 Kr dzz + 24 -0.483713 1 Kr dxx 21 -0.228653 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 4.690298D-01 - MO Center= -8.3D-16, -8.1D-16, 5.9D-16, r^2= 1.2D+00 + MO Center= 2.7D-16, -2.4D-16, 9.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.338616 1 Kr dyz 26 0.656599 1 Kr dxz - 24 0.533405 1 Kr dxx 22 -0.301046 1 Kr dyz - 27 -0.282996 1 Kr dyy 29 -0.250408 1 Kr dzz - 25 -0.194771 1 Kr dxy - + 24 0.871310 1 Kr dxx 29 -0.835970 1 Kr dzz + 28 0.424833 1 Kr dyz 18 -0.195952 1 Kr dxx + 23 0.188004 1 Kr dzz + Vector 25 Occ=0.000000D+00 E= 4.690298D-01 - MO Center= -2.4D-16, -6.8D-17, -7.8D-17, r^2= 1.2D+00 + MO Center= 2.5D-16, -4.6D-16, 1.6D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.676144 1 Kr dxy 19 -0.376954 1 Kr dxy - 29 -0.270790 1 Kr dzz 27 0.237903 1 Kr dyy - 28 0.209450 1 Kr dyz - + 28 1.546581 1 Kr dyz 26 -0.644339 1 Kr dxz + 22 -0.347816 1 Kr dyz 25 0.344658 1 Kr dxy + 29 0.233485 1 Kr dzz 24 -0.197604 1 Kr dxx + Vector 26 Occ=0.000000D+00 E= 4.690298D-01 - MO Center= 2.9D-16, -3.3D-16, -3.5D-16, r^2= 1.2D+00 + MO Center= 1.8D-17, 3.8D-16, 4.8D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.080672 1 Kr dxz 27 0.782182 1 Kr dyy - 24 -0.426515 1 Kr dxx 29 -0.355667 1 Kr dzz - 25 -0.325105 1 Kr dxy 20 -0.243036 1 Kr dxz - 21 -0.175908 1 Kr dyy - + 25 1.727216 1 Kr dxy 19 -0.388440 1 Kr dxy + 28 -0.278725 1 Kr dyz 26 0.195121 1 Kr dxz + Vector 27 Occ=0.000000D+00 E= 4.690298D-01 - MO Center= -4.8D-18, -8.5D-17, -5.7D-16, r^2= 1.2D+00 + MO Center= -6.5D-16, -2.6D-16, 1.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.215525 1 Kr dxz 29 0.564555 1 Kr dzz - 27 -0.532756 1 Kr dyy 28 -0.528204 1 Kr dyz - 25 0.389807 1 Kr dxy 20 -0.273364 1 Kr dxz - + 26 1.626259 1 Kr dxz 28 0.680550 1 Kr dyz + 20 -0.365735 1 Kr dxz 22 -0.153051 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 1.733893D+00 - MO Center= 6.9D-17, 2.2D-16, 1.5D-16, r^2= 1.7D+00 + MO Center= 6.2D-17, 4.8D-17, 9.9D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.059928 1 Kr s 24 -1.977751 1 Kr dxx 27 -1.977751 1 Kr dyy 29 -1.977751 1 Kr dzz 3 -0.949648 1 Kr s 4 -0.500215 1 Kr s 2 -0.159608 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.128935D+00 + MO Center= 5.3D-16, -2.8D-16, -7.1D-17, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.805322 1 Kr px 10 -0.536027 1 Kr py + 11 0.501920 1 Kr pz 6 -0.332114 1 Kr px + 7 0.221057 1 Kr py 8 -0.206991 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.128935D+00 + MO Center= -2.5D-17, 9.8D-18, 2.6D-17, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.963362 1 Kr pz 9 -0.471223 1 Kr px + 8 -0.397289 1 Kr pz 6 0.194332 1 Kr px + 10 0.194104 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.083660D+00 + MO Center= -1.5D-16, 1.6D-17, -3.9D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.940982 1 Kr dxx 23 -0.742900 1 Kr dzz + 21 -0.198083 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.083660D+00 + MO Center= -1.1D-17, 4.0D-17, 4.3D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.034862 1 Kr dyz 21 0.767500 1 Kr dyy + 23 -0.502501 1 Kr dzz 18 -0.264999 1 Kr dxx + 20 0.257208 1 Kr dxz + + Vector 12 Occ=1.000000D+00 E=-3.083660D+00 + MO Center= 1.1D-17, -6.1D-17, 8.9D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.286810 1 Kr dyz 21 -0.597371 1 Kr dyy + 23 0.427077 1 Kr dzz 20 0.409254 1 Kr dxz + 18 0.170294 1 Kr dxx + + Vector 13 Occ=1.000000D+00 E=-3.083660D+00 + MO Center= -8.5D-17, 1.2D-17, 1.0D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.582085 1 Kr dxz 19 -0.483259 1 Kr dxy + 22 -0.466865 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.083660D+00 + MO Center= 1.0D-16, 8.6D-17, 2.2D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.650093 1 Kr dxy 20 0.470743 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-8.073223D-01 + MO Center= -1.4D-15, 9.1D-17, -3.1D-15, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.680617 1 Kr s 3 0.483533 1 Kr s + 5 -0.449464 1 Kr s 2 0.175272 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.320892D-01 + MO Center= 1.6D-15, 1.5D-15, -8.5D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.667301 1 Kr py 14 0.541420 1 Kr pz + 10 0.312445 1 Kr py 11 0.253505 1 Kr pz + 16 0.207402 1 Kr py 12 0.186431 1 Kr px + 17 0.168277 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-3.320892D-01 + MO Center= 1.7D-15, -7.7D-16, 9.8D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.823560 1 Kr px 9 0.385609 1 Kr px + 13 -0.296901 1 Kr py 15 0.255968 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-3.320892D-01 + MO Center= 5.0D-16, -3.8D-15, 1.2D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.687943 1 Kr pz 13 -0.489634 1 Kr py + 11 0.322110 1 Kr pz 12 -0.245307 1 Kr px + 10 -0.229258 1 Kr py 17 0.213818 1 Kr pz + 16 -0.152182 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.664695D-01 + MO Center= -1.7D-14, -6.1D-16, 2.9D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.250039 1 Kr px 12 -1.090820 1 Kr px + 9 -0.360002 1 Kr px 17 -0.227414 1 Kr pz + 14 0.198449 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.664695D-01 + MO Center= 2.1D-16, -7.0D-15, 3.2D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.266862 1 Kr py 13 -1.105501 1 Kr py + 10 -0.364847 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 2.664695D-01 + MO Center= -4.7D-14, 1.9D-14, -2.7D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.246820 1 Kr pz 14 -1.088012 1 Kr pz + 11 -0.359075 1 Kr pz 15 0.225307 1 Kr px + 12 -0.196609 1 Kr px + + Vector 22 Occ=0.000000D+00 E= 2.736311D-01 + MO Center= 6.6D-14, -1.3D-14, 2.7D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.513053 1 Kr s 4 1.904549 1 Kr s + 24 -0.690936 1 Kr dxx 27 -0.690936 1 Kr dyy + 29 -0.690936 1 Kr dzz 3 -0.303674 1 Kr s + 2 0.194228 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.690298D-01 + MO Center= -3.1D-17, 1.6D-15, 6.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.982819 1 Kr dyy 29 -0.605460 1 Kr dzz + 24 -0.377358 1 Kr dxx 25 -0.333921 1 Kr dxy + 21 -0.221030 1 Kr dyy 28 -0.207902 1 Kr dyz + + Vector 24 Occ=0.000000D+00 E= 4.690298D-01 + MO Center= 2.7D-16, -2.3D-16, 2.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.939169 1 Kr dxx 29 -0.804452 1 Kr dzz + 18 -0.211213 1 Kr dxx 23 0.180916 1 Kr dzz + + Vector 25 Occ=0.000000D+00 E= 4.690298D-01 + MO Center= 6.0D-16, 1.1D-15, -4.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.215314 1 Kr dyz 26 1.185575 1 Kr dxz + 25 0.447284 1 Kr dxy 22 -0.273316 1 Kr dyz + 20 -0.266628 1 Kr dxz + + Vector 26 Occ=0.000000D+00 E= 4.690298D-01 + MO Center= -2.5D-15, 2.8D-15, -4.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -1.252561 1 Kr dyz 26 1.194570 1 Kr dxz + 22 0.281693 1 Kr dyz 25 0.277044 1 Kr dxy + 20 -0.268651 1 Kr dxz + + Vector 27 Occ=0.000000D+00 E= 4.690298D-01 + MO Center= -2.8D-15, -1.1D-16, -1.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.650462 1 Kr dxy 26 -0.505052 1 Kr dxz + 19 -0.371178 1 Kr dxy 27 0.188771 1 Kr dyy + 28 -0.160197 1 Kr dyz + + Vector 28 Occ=0.000000D+00 E= 1.733893D+00 + MO Center= 2.1D-17, -1.8D-16, 5.8D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.059928 1 Kr s 24 -1.977751 1 Kr dxx + 27 -1.977751 1 Kr dyy 29 -1.977751 1 Kr dzz + 3 -0.949648 1 Kr s 4 -0.500215 1 Kr s + 2 -0.159608 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 6.0s wall: 6.0s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 9 7 8 10 + overlap 1.000 1.000 0.993 0.932 0.932 1.000 0.766 0.877 0.793 0.989 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 12 14 15 16 18 16 20 19 + overlap 0.906 0.969 0.830 0.822 1.000 0.642 0.732 0.746 0.906 0.800 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 26 27 25 28 29 + overlap 0.772 1.000 0.952 0.970 0.847 0.891 0.874 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.89E-4 2.91E-4 2.92E-4 4.86E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.20E-2 6.30E-2 6.39E-2 6.39E-2 6.39E-2 6.39E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.47 0.47 0.47 0.48 0.48 0.48 7.95E-2 0.0 0.0 0.0 +dft:xcrho 42 60 84 9.20E-2 9.70E-2 0.10 9.71E-2 9.80E-2 0.10 1.19E-3 0.0 0.0 0.0 +dft:tabcd 42 60 84 0.13 0.14 0.14 0.13 0.14 0.14 1.68E-3 0.0 0.0 0.0 +dft:ebf 42 60 84 4.00E-2 4.20E-2 4.50E-2 4.06E-2 4.27E-2 4.44E-2 5.29E-4 0.0 0.0 0.0 +dft:excf 42 60 84 1.70E-2 1.82E-2 2.00E-2 1.85E-2 1.88E-2 1.92E-2 2.28E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 7.50E-4 1.00E-3 1.77E-3 1.77E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.63E-5 4.86E-5 8.11E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 5.00E-3 4.83E-3 4.83E-3 4.83E-3 8.05E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.47 0.47 0.47 0.48 0.48 0.48 7.96E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 3.00E-3 4.00E-3 3.66E-3 3.77E-3 3.82E-3 4.20E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.25E-3 8.00E-3 7.77E-3 7.79E-3 7.79E-3 7.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.55 0.55 0.56 0.56 0.56 0.56 0.56 0.0 0.0 0.0 +dft:total 1 1 1 0.56 0.57 0.57 0.58 0.58 0.58 0.58 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.90D+02 + with a timing overhead of 1.56D-04s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F T 0.000000 0.000000 + 26 F F T T F 0.000000 0.720000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 T T F F F 1.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -28276,12 +48138,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PW6B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + PW6B95 GGA Exchange Functional 0.720 + PW6B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -28293,7 +48157,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -28308,7 +48172,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -28317,18 +48181,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 PW6B95 (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -28337,211 +48195,524 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 45.2 + Time prior to 1st pass: 45.2 - Time after variat. SCF: 468.3 - Time prior to 1st pass: 468.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2754.4222557358 -2.75D+03 7.17D-03 2.55D-01 469.4 - d= 0,ls=0.0,diis 2 -2754.4250586078 -2.80D-03 2.45D-03 7.91D-04 470.4 - d= 0,ls=0.0,diis 3 -2754.4251637546 -1.05D-04 8.26D-04 3.60D-04 471.5 - d= 0,ls=0.0,diis 4 -2754.4252135701 -4.98D-05 3.35D-05 4.62D-07 472.6 - d= 0,ls=0.0,diis 5 -2754.4252136434 -7.33D-08 1.34D-06 8.89D-10 473.7 + d= 0,ls=0.0,diis 1 -2754.4222557261 -2.75D+03 3.58D-03 6.38D-02 45.4 + 3.58D-03 6.38D-02 + d= 0,ls=0.0,diis 2 -2754.4250585985 -2.80D-03 1.22D-03 1.98D-04 45.5 + 1.22D-03 1.98D-04 + d= 0,ls=0.0,diis 3 -2754.4251637512 -1.05D-04 4.13D-04 9.00D-05 45.6 + 4.13D-04 9.00D-05 + d= 0,ls=0.0,diis 4 -2754.4252135667 -4.98D-05 1.67D-05 1.16D-07 45.7 + 1.67D-05 1.16D-07 + d= 0,ls=0.0,diis 5 -2754.4252136400 -7.33D-08 6.70D-07 2.22D-10 45.8 + 6.70D-07 2.22D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2754.425213643369 - One electron energy = -3828.184371743258 - Coulomb energy = 1170.345928539436 - Exchange-Corr. energy = -96.586770439547 + Total DFT energy = -2754.425213639988 + One electron energy = -3828.184372014426 + Coulomb energy = 1170.345928822237 + Exchange-Corr. energy = -96.586770447799 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 35.999999987571 + Numeric. integr. density = 35.999999987572 - Total iterative time = 5.4s + Total iterative time = 0.6s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.492051D+00 - MO Center= 5.1D-18, 5.0D-18, 1.7D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.492051D+00 + MO Center= 8.3D-17, -3.0D-17, 9.3D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.723941 1 Kr py 9 0.698213 1 Kr px - 11 0.423574 1 Kr pz 7 -0.298439 1 Kr py - 6 -0.287833 1 Kr px 8 -0.174615 1 Kr pz - - Vector 9 Occ=2.000000D+00 E=-7.492051D+00 - MO Center= 4.2D-16, 1.6D-17, 4.2D-17, r^2= 9.7D-02 + 11 0.845730 1 Kr pz 10 0.688266 1 Kr py + 8 -0.348645 1 Kr pz 7 -0.283732 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.492051D+00 + MO Center= 3.5D-16, -1.5D-16, -1.3D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.801405 1 Kr py 9 -0.716256 1 Kr px - 7 -0.330373 1 Kr py 6 0.295271 1 Kr px - 11 -0.189035 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.319021D+00 - MO Center= -2.1D-17, 5.5D-17, -8.3D-18, r^2= 1.1D-01 + 9 0.922485 1 Kr px 10 -0.475411 1 Kr py + 6 -0.380287 1 Kr px 11 0.337656 1 Kr pz + 7 0.195984 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.319021D+00 + MO Center= -1.1D-16, -2.5D-17, 1.7D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.672580 1 Kr dxy 22 0.399444 1 Kr dyz - - Vector 11 Occ=2.000000D+00 E=-3.319021D+00 - MO Center= 3.6D-17, -1.4D-17, -1.8D-16, r^2= 1.1D-01 + 18 0.961067 1 Kr dxx 23 -0.686227 1 Kr dzz + 21 -0.274839 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.319021D+00 + MO Center= -5.4D-18, 5.1D-17, 2.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.715862 1 Kr dxz - - Vector 12 Occ=2.000000D+00 E=-3.319021D+00 - MO Center= 1.4D-17, -5.7D-17, -7.0D-17, r^2= 1.1D-01 + 21 0.946561 1 Kr dyy 23 -0.716986 1 Kr dzz + 18 -0.229575 1 Kr dxx 20 0.198273 1 Kr dxz + + Vector 12 Occ=1.000000D+00 E=-3.319021D+00 + MO Center= 3.0D-17, 5.3D-17, -3.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.671672 1 Kr dyz 19 -0.393745 1 Kr dxy - - Vector 13 Occ=2.000000D+00 E=-3.319021D+00 - MO Center= -1.9D-17, 4.6D-17, 6.6D-17, r^2= 1.1D-01 + 22 1.315107 1 Kr dyz 20 1.010610 1 Kr dxz + 19 -0.447995 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.319021D+00 + MO Center= -3.6D-17, 1.3D-17, -6.0D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.983216 1 Kr dzz 18 -0.616948 1 Kr dxx - 21 -0.366268 1 Kr dyy - - Vector 14 Occ=2.000000D+00 E=-3.319021D+00 - MO Center= -9.4D-17, -6.5D-17, 1.6D-17, r^2= 1.1D-01 + 20 1.188125 1 Kr dxz 22 -1.108582 1 Kr dyz + 19 -0.539296 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.319021D+00 + MO Center= -5.5D-17, 8.3D-19, -1.7D-19, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.924077 1 Kr dyy 18 -0.779301 1 Kr dxx - - Vector 15 Occ=2.000000D+00 E=-9.154509D-01 - MO Center= 5.6D-16, 1.0D-15, -5.5D-16, r^2= 8.2D-01 + 19 1.571073 1 Kr dxy 20 0.692434 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-9.154509D-01 + MO Center= -1.6D-15, -5.4D-16, -7.8D-16, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.674447 1 Kr s 3 0.478188 1 Kr s 5 -0.443816 1 Kr s 2 0.172499 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.984819D-01 - MO Center= 6.6D-15, -8.1D-16, 3.4D-15, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.984819D-01 + MO Center= 4.1D-16, 2.3D-17, -1.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.659301 1 Kr pz 12 0.586830 1 Kr px - 11 0.306151 1 Kr pz 9 0.272499 1 Kr px - 17 0.196700 1 Kr pz 15 0.175078 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-3.984819D-01 - MO Center= -3.7D-15, -7.0D-17, 5.5D-15, r^2= 1.2D+00 + 14 0.833131 1 Kr pz 11 0.386871 1 Kr pz + 12 -0.267110 1 Kr px 17 0.248562 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-3.984819D-01 + MO Center= 1.6D-16, 8.0D-16, -3.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.664713 1 Kr px 14 -0.578442 1 Kr pz - 9 0.308664 1 Kr px 11 -0.268604 1 Kr pz - 15 0.198315 1 Kr px 17 -0.172576 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-3.984819D-01 - MO Center= 9.8D-17, -3.8D-16, -3.0D-16, r^2= 1.2D+00 + 13 0.771536 1 Kr py 12 0.437316 1 Kr px + 10 0.358268 1 Kr py 16 0.230185 1 Kr py + 9 0.203071 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-3.984819D-01 + MO Center= -1.6D-16, -8.9D-16, -2.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.876892 1 Kr py 10 0.407191 1 Kr py - 16 0.261617 1 Kr py - + 12 0.723845 1 Kr px 13 -0.412539 1 Kr py + 9 0.336123 1 Kr px 14 0.303982 1 Kr pz + 15 0.215957 1 Kr px 10 -0.191565 1 Kr py + Vector 19 Occ=0.000000D+00 E= 3.055927D-01 - MO Center= -5.1D-16, 5.5D-17, -2.8D-17, r^2= 3.6D+00 + MO Center= -1.4D-13, -2.5D-14, 1.1D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.270438 1 Kr pz 14 -1.100983 1 Kr pz - 11 -0.360816 1 Kr pz - + 15 1.250321 1 Kr px 12 -1.083549 1 Kr px + 9 -0.355103 1 Kr px 16 0.216719 1 Kr py + 13 -0.187812 1 Kr py + Vector 20 Occ=0.000000D+00 E= 3.055927D-01 - MO Center= 2.0D-14, -3.7D-15, -8.8D-16, r^2= 3.6D+00 + MO Center= 4.6D-15, -2.4D-14, 1.4D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.253527 1 Kr px 12 -1.086328 1 Kr px - 9 -0.356013 1 Kr px 16 -0.208096 1 Kr py - 13 0.180339 1 Kr py - + 16 1.250276 1 Kr py 13 -1.083510 1 Kr py + 10 -0.355090 1 Kr py 15 -0.222869 1 Kr px + 12 0.193142 1 Kr px + Vector 21 Occ=0.000000D+00 E= 3.055927D-01 - MO Center= 1.5D-14, 9.1D-14, 1.9D-15, r^2= 3.6D+00 + MO Center= 9.7D-16, 6.8D-16, 9.7D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.254903 1 Kr py 13 -1.087520 1 Kr py - 10 -0.356404 1 Kr py 15 0.209693 1 Kr px - 12 -0.181723 1 Kr px - + 17 1.266396 1 Kr pz 14 -1.097480 1 Kr pz + 11 -0.359668 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 3.129622D-01 - MO Center= -3.6D-14, -8.8D-14, -5.5D-16, r^2= 2.8D+00 + MO Center= 1.4D-13, 4.7D-14, -2.2D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.541658 1 Kr s 4 1.902360 1 Kr s 24 -0.705405 1 Kr dxx 27 -0.705405 1 Kr dyy 29 -0.705405 1 Kr dzz 3 -0.310906 1 Kr s 2 0.192583 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.171931D-01 - MO Center= -2.0D-15, 1.4D-16, -9.2D-15, r^2= 1.2D+00 + MO Center= 2.5D-16, -4.8D-16, -8.1D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.759137 1 Kr dxz 20 -0.390385 1 Kr dxz - + 25 0.880751 1 Kr dxy 29 0.807163 1 Kr dzz + 27 -0.653368 1 Kr dyy 28 0.362711 1 Kr dyz + 19 -0.195455 1 Kr dxy 23 -0.179124 1 Kr dzz + 24 -0.153795 1 Kr dxx + Vector 24 Occ=0.000000D+00 E= 5.171931D-01 - MO Center= -5.6D-17, -1.5D-16, 3.3D-16, r^2= 1.2D+00 + MO Center= 4.7D-16, -1.7D-16, -4.7D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.737283 1 Kr dyz 22 -0.385535 1 Kr dyz - 25 -0.309068 1 Kr dxy - + 24 0.985551 1 Kr dxx 27 -0.701459 1 Kr dyy + 29 -0.284092 1 Kr dzz 18 -0.218712 1 Kr dxx + 25 -0.157383 1 Kr dxy 21 0.155667 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 5.171931D-01 - MO Center= -4.1D-16, 1.0D-15, -6.5D-17, r^2= 1.2D+00 + MO Center= 1.9D-16, 5.2D-16, 8.9D-18, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.735930 1 Kr dxy 19 -0.385235 1 Kr dxy - 28 0.307794 1 Kr dyz - + 28 1.337996 1 Kr dyz 25 0.803954 1 Kr dxy + 29 -0.467996 1 Kr dzz 27 0.299272 1 Kr dyy + 22 -0.296926 1 Kr dyz 19 -0.178412 1 Kr dxy + 24 0.168724 1 Kr dxx + Vector 26 Occ=0.000000D+00 E= 5.171931D-01 - MO Center= 6.1D-16, -6.2D-16, 2.7D-16, r^2= 1.2D+00 + MO Center= 1.7D-16, 3.6D-16, -6.0D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.995742 1 Kr dyy 29 -0.669766 1 Kr dzz - 24 -0.325976 1 Kr dxx 21 -0.220974 1 Kr dyy - + 25 1.291598 1 Kr dxy 28 -1.087255 1 Kr dyz + 29 -0.294429 1 Kr dzz 19 -0.286630 1 Kr dxy + 22 0.241282 1 Kr dyz 27 0.173806 1 Kr dyy + Vector 27 Occ=0.000000D+00 E= 5.171931D-01 - MO Center= -1.8D-15, 7.2D-17, 6.7D-16, r^2= 1.2D+00 + MO Center= -3.8D-16, 1.6D-17, 4.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.964417 1 Kr dxx 29 -0.765941 1 Kr dzz - 18 -0.214022 1 Kr dxx 27 -0.198475 1 Kr dyy - 23 0.169977 1 Kr dzz - + 26 1.761015 1 Kr dxz 20 -0.390802 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.812333D+00 - MO Center= -3.3D-18, -8.9D-17, -9.3D-17, r^2= 1.7D+00 + MO Center= 9.0D-17, 7.2D-17, 6.2D-18, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.035762 1 Kr s 24 -1.972725 1 Kr dxx 27 -1.972725 1 Kr dyy 29 -1.972725 1 Kr dzz 3 -0.946006 1 Kr s 4 -0.516626 1 Kr s 2 -0.160217 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.492051D+00 + MO Center= -8.7D-17, 1.1D-17, 1.9D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.071017 1 Kr px 6 -0.441518 1 Kr px + 11 -0.204188 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.492051D+00 + MO Center= -6.5D-17, 9.2D-18, -2.8D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.046286 1 Kr py 7 -0.431323 1 Kr py + 11 -0.310041 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.319021D+00 + MO Center= 8.6D-18, 2.8D-17, -2.2D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.906905 1 Kr dzz 21 -0.793332 1 Kr dyy + 20 -0.182891 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.319021D+00 + MO Center= 2.3D-16, 5.6D-17, -4.0D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.953148 1 Kr dxx 21 -0.565126 1 Kr dyy + 23 -0.388023 1 Kr dzz 22 -0.355932 1 Kr dyz + 19 -0.283228 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.319021D+00 + MO Center= 3.0D-17, -1.6D-18, 2.4D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.518708 1 Kr dxy 20 0.731081 1 Kr dxz + 18 0.166679 1 Kr dxx 21 -0.159312 1 Kr dyy + + Vector 13 Occ=1.000000D+00 E=-3.319021D+00 + MO Center= 2.5D-17, 8.8D-18, -8.0D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.183179 1 Kr dxz 22 -1.137227 1 Kr dyz + 19 -0.420466 1 Kr dxy 18 -0.172940 1 Kr dxx + + Vector 14 Occ=1.000000D+00 E=-3.319021D+00 + MO Center= 1.3D-17, -2.4D-17, -6.3D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.235812 1 Kr dyz 20 0.997951 1 Kr dxz + 19 -0.632177 1 Kr dxy + + Vector 15 Occ=1.000000D+00 E=-9.154509D-01 + MO Center= -1.6D-15, -9.6D-16, -6.9D-16, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.674447 1 Kr s 3 0.478188 1 Kr s + 5 -0.443816 1 Kr s 2 0.172499 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.984819D-01 + MO Center= 8.9D-16, 8.4D-17, -2.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.616804 1 Kr pz 12 0.537972 1 Kr px + 13 0.341591 1 Kr py 11 0.286417 1 Kr pz + 9 0.249811 1 Kr px 17 0.184021 1 Kr pz + 15 0.160502 1 Kr px 10 0.158620 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-3.984819D-01 + MO Center= -3.1D-16, -4.0D-16, -5.5D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.689197 1 Kr px 13 -0.418490 1 Kr py + 14 -0.369350 1 Kr pz 9 0.320034 1 Kr px + 15 0.205619 1 Kr px 10 -0.194329 1 Kr py + 11 -0.171511 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.984819D-01 + MO Center= -1.1D-15, -5.3D-16, -2.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.703369 1 Kr py 14 -0.519306 1 Kr pz + 10 0.326615 1 Kr py 11 -0.241144 1 Kr pz + 16 0.209847 1 Kr py 17 -0.154933 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 3.055927D-01 + MO Center= -7.4D-14, 3.1D-14, 4.9D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.997973 1 Kr px 12 -0.864860 1 Kr px + 17 -0.668133 1 Kr pz 14 0.579015 1 Kr pz + 16 -0.420739 1 Kr py 13 0.364620 1 Kr py + 9 -0.283433 1 Kr px 11 0.189756 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.055927D-01 + MO Center= 7.9D-15, -6.0D-14, 4.9D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.977330 1 Kr py 13 -0.846971 1 Kr py + 17 -0.805039 1 Kr pz 14 0.697660 1 Kr pz + 10 -0.277571 1 Kr py 11 0.228638 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 3.055927D-01 + MO Center= -1.2D-13, -1.0D-13, -1.1D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.779303 1 Kr px 17 0.724488 1 Kr pz + 16 0.697981 1 Kr py 12 -0.675357 1 Kr px + 14 -0.627854 1 Kr pz 13 -0.604882 1 Kr py + 9 -0.221329 1 Kr px 11 -0.205761 1 Kr pz + 10 -0.198233 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.129622D-01 + MO Center= 1.8D-13, 1.3D-13, 1.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.541658 1 Kr s 4 1.902360 1 Kr s + 24 -0.705405 1 Kr dxx 27 -0.705405 1 Kr dyy + 29 -0.705405 1 Kr dzz 3 -0.310906 1 Kr s + 2 0.192583 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.171931D-01 + MO Center= 2.9D-16, -2.7D-18, -1.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.553560 1 Kr dxy 28 -0.802860 1 Kr dyz + 19 -0.344764 1 Kr dxy 26 0.240109 1 Kr dxz + 22 0.178170 1 Kr dyz + + Vector 24 Occ=0.000000D+00 E= 5.171931D-01 + MO Center= 4.7D-16, 2.5D-16, 5.1D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.942135 1 Kr dxx 27 -0.805166 1 Kr dyy + 18 -0.209077 1 Kr dxx 21 0.178681 1 Kr dyy + + Vector 25 Occ=0.000000D+00 E= 5.171931D-01 + MO Center= 3.9D-16, 8.5D-16, 3.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.003608 1 Kr dzz 27 -0.621581 1 Kr dyy + 24 -0.382026 1 Kr dxx 23 -0.222719 1 Kr dzz + 28 0.154706 1 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 5.171931D-01 + MO Center= 6.6D-16, 4.5D-16, 9.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.542504 1 Kr dyz 25 0.824627 1 Kr dxy + 22 -0.342310 1 Kr dyz 19 -0.183000 1 Kr dxy + 26 -0.168525 1 Kr dxz + + Vector 27 Occ=0.000000D+00 E= 5.171931D-01 + MO Center= 4.3D-16, 9.5D-17, -4.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.737201 1 Kr dxz 20 -0.385517 1 Kr dxz + 28 0.253522 1 Kr dyz + + Vector 28 Occ=0.000000D+00 E= 1.812333D+00 + MO Center= 9.1D-17, 3.0D-16, 6.0D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.035762 1 Kr s 24 -1.972725 1 Kr dxx + 27 -1.972725 1 Kr dyy 29 -1.972725 1 Kr dzz + 3 -0.946006 1 Kr s 4 -0.516626 1 Kr s + 2 -0.160217 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 6.1s wall: 6.1s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 9 7 8 11 + overlap 1.000 1.000 0.713 0.861 0.843 1.000 0.766 0.914 0.791 0.901 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 14 13 12 15 17 18 17 19 20 + overlap 0.940 0.989 0.964 0.990 1.000 0.703 0.769 0.711 0.754 0.812 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 25 24 26 23 27 28 29 + overlap 0.646 1.000 0.855 0.985 0.911 0.919 0.976 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.41E-4 2.43E-4 2.44E-4 4.88E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.12E-2 6.30E-2 6.38E-2 6.38E-2 6.38E-2 6.38E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.54 0.54 0.54 0.55 0.55 0.55 0.11 0.0 0.0 0.0 +dft:xcrho 40 50 55 0.18 0.19 0.20 0.18 0.19 0.19 3.52E-3 0.0 0.0 0.0 +dft:tabcd 40 50 55 0.11 0.12 0.12 0.12 0.12 0.12 2.26E-3 0.0 0.0 0.0 +dft:ebf 40 50 55 3.10E-2 3.50E-2 4.00E-2 3.42E-2 3.56E-2 3.63E-2 6.61E-4 0.0 0.0 0.0 +dft:excf 40 50 55 4.60E-2 4.75E-2 4.90E-2 4.55E-2 4.83E-2 5.06E-2 9.21E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 1.49E-3 1.49E-3 1.49E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.77E-5 3.99E-5 4.39E-5 8.77E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.21E-3 1.21E-3 1.21E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 4.03E-3 4.03E-3 4.04E-3 8.07E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.54 0.54 0.54 0.55 0.55 0.55 0.11 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 3.05E-3 3.13E-3 3.17E-3 4.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.25E-3 8.00E-3 7.61E-3 7.63E-3 7.63E-3 7.63E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.62 0.62 0.63 0.63 0.63 0.63 0.63 0.0 0.0 0.0 +dft:total 1 1 1 0.63 0.64 0.64 0.65 0.65 0.65 0.65 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.30D-04s + + + Task times cpu: 0.6s wall: 0.7s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.460000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F T 0.000000 0.000000 + 27 F F T T F 0.000000 0.540000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 T T F F F 1.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -28559,12 +48730,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PWB6K Method XC Functional + Hartree-Fock (Exact) Exchange 0.460 + PWB6K GGA Exchange Functional 0.540 + PWB6K Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -28576,7 +48749,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -28591,7 +48764,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -28600,18 +48773,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.46000000 Hartree-Fock Exchange - 1.00000000 PWB6K (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -28620,206 +48787,530 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 45.9 + Time prior to 1st pass: 45.9 - Time after variat. SCF: 474.4 - Time prior to 1st pass: 474.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2754.1317609588 -2.75D+03 5.83D-03 1.40D-01 475.5 - d= 0,ls=0.0,diis 2 -2754.1334874807 -1.73D-03 1.79D-03 5.83D-04 476.5 - d= 0,ls=0.0,diis 3 -2754.1335667389 -7.93D-05 5.27D-04 1.70D-04 477.6 - d= 0,ls=0.0,diis 4 -2754.1335876676 -2.09D-05 2.23D-05 2.49D-07 478.7 - d= 0,ls=0.0,diis 5 -2754.1335877004 -3.29D-08 1.52D-06 4.82D-10 479.7 + d= 0,ls=0.0,diis 1 -2754.1317609519 -2.75D+03 2.91D-03 3.50D-02 46.0 + 2.91D-03 3.50D-02 + d= 0,ls=0.0,diis 2 -2754.1334874741 -1.73D-03 8.97D-04 1.46D-04 46.1 + 8.97D-04 1.46D-04 + d= 0,ls=0.0,diis 3 -2754.1335667363 -7.93D-05 2.64D-04 4.24D-05 46.2 + 2.64D-04 4.24D-05 + d= 0,ls=0.0,diis 4 -2754.1335876650 -2.09D-05 1.11D-05 6.23D-08 46.3 + 1.11D-05 6.23D-08 + d= 0,ls=0.0,diis 5 -2754.1335876978 -3.29D-08 7.58D-07 1.21D-10 46.4 + 7.58D-07 1.21D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2754.133587700449 - One electron energy = -3828.337363452195 - Coulomb energy = 1170.510792415909 - Exchange-Corr. energy = -96.307016664163 + Total DFT energy = -2754.133587697841 + One electron energy = -3828.337363650769 + Coulomb energy = 1170.510792623237 + Exchange-Corr. energy = -96.307016670309 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987682 - Total iterative time = 5.4s + Total iterative time = 0.6s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.721398D+00 - MO Center= -3.2D-16, -2.4D-17, 1.7D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.721398D+00 + MO Center= 2.2D-17, -1.5D-16, 1.1D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.083561 1 Kr px 6 -0.446875 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-7.721398D+00 - MO Center= 6.9D-17, -7.1D-18, 1.4D-16, r^2= 9.7D-02 + 9 0.871580 1 Kr px 10 -0.481741 1 Kr py + 11 0.447888 1 Kr pz 6 -0.359451 1 Kr px + 7 0.198676 1 Kr py 8 -0.184715 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.721398D+00 + MO Center= 1.6D-16, -4.3D-17, 1.1D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.082348 1 Kr py 7 -0.446374 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.461568D+00 - MO Center= -1.3D-17, -2.1D-17, 3.3D-18, r^2= 1.1D-01 + 11 0.906537 1 Kr pz 10 0.592809 1 Kr py + 8 -0.373868 1 Kr pz 7 -0.244482 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.461568D+00 + MO Center= -3.3D-17, 4.8D-18, -7.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.665074 1 Kr dxy 22 -0.439827 1 Kr dyz - - Vector 11 Occ=2.000000D+00 E=-3.461568D+00 - MO Center= -2.5D-17, -1.6D-17, -5.1D-18, r^2= 1.1D-01 + 23 0.967929 1 Kr dzz 18 -0.670610 1 Kr dxx + 21 -0.297319 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.461568D+00 + MO Center= 5.9D-18, 1.8D-16, 1.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.503992 1 Kr dyz 20 0.731425 1 Kr dxz - 19 0.409414 1 Kr dxy - - Vector 12 Occ=2.000000D+00 E=-3.461568D+00 - MO Center= 1.2D-17, -7.6D-18, -2.9D-17, r^2= 1.1D-01 + 21 0.935508 1 Kr dyy 18 -0.722513 1 Kr dxx + 20 0.284046 1 Kr dxz 23 -0.212995 1 Kr dzz + + Vector 12 Occ=1.000000D+00 E=-3.461568D+00 + MO Center= -2.5D-17, -4.1D-17, -2.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.558856 1 Kr dxz 22 -0.713574 1 Kr dyz - 19 -0.162441 1 Kr dxy - - Vector 13 Occ=2.000000D+00 E=-3.461568D+00 - MO Center= -2.2D-17, 2.1D-17, -1.4D-16, r^2= 1.1D-01 + 19 1.560551 1 Kr dxy 20 0.642092 1 Kr dxz + 22 0.315761 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.461568D+00 + MO Center= -2.5D-17, -5.2D-17, -1.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.993742 1 Kr dzz 21 -0.525169 1 Kr dyy - 18 -0.468573 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.461568D+00 - MO Center= 5.4D-17, -9.9D-17, -2.8D-18, r^2= 1.1D-01 + 22 1.241393 1 Kr dyz 20 0.979271 1 Kr dxz + 19 -0.666340 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.461568D+00 + MO Center= -9.7D-17, 3.6D-17, -1.7D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.876772 1 Kr dxx 21 -0.844045 1 Kr dyy - - Vector 15 Occ=2.000000D+00 E=-9.830573D-01 - MO Center= 2.9D-16, 6.0D-16, 1.3D-16, r^2= 8.3D-01 + 20 1.230696 1 Kr dxz 22 -1.146682 1 Kr dyz + 19 -0.284610 1 Kr dxy + + Vector 15 Occ=1.000000D+00 E=-9.830573D-01 + MO Center= 4.1D-16, -5.4D-16, 9.2D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.667829 1 Kr s 3 0.476024 1 Kr s 5 -0.441701 1 Kr s 2 0.170625 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-4.375304D-01 - MO Center= 2.2D-16, 5.8D-16, 5.5D-19, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-4.375304D-01 + MO Center= 3.0D-16, -9.3D-16, 7.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.866010 1 Kr pz 11 0.401057 1 Kr pz - 17 0.256917 1 Kr pz 13 -0.188414 1 Kr py - - Vector 17 Occ=2.000000D+00 E=-4.375304D-01 - MO Center= 3.0D-16, -9.0D-17, -1.5D-16, r^2= 1.2D+00 + 14 0.846745 1 Kr pz 11 0.392135 1 Kr pz + 13 -0.260967 1 Kr py 17 0.251202 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-4.375304D-01 + MO Center= 5.5D-16, 8.0D-16, 1.5D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.833520 1 Kr py 10 0.386011 1 Kr py - 16 0.247279 1 Kr py 12 -0.234987 1 Kr px - 14 0.195933 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-4.375304D-01 - MO Center= -8.5D-16, -6.2D-16, -1.4D-15, r^2= 1.2D+00 + 13 0.728022 1 Kr py 12 0.440168 1 Kr px + 10 0.337154 1 Kr py 14 0.254165 1 Kr pz + 16 0.215981 1 Kr py 9 0.203846 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-4.375304D-01 + MO Center= -4.1D-16, 5.6D-16, 5.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.854550 1 Kr px 9 0.395750 1 Kr px - 15 0.253517 1 Kr px 13 0.241058 1 Kr py - + 12 0.768982 1 Kr px 13 -0.436170 1 Kr py + 9 0.356123 1 Kr px 15 0.228132 1 Kr px + 10 -0.201994 1 Kr py + Vector 19 Occ=0.000000D+00 E= 3.338352D-01 - MO Center= 1.5D-16, 2.1D-16, 2.4D-14, r^2= 3.6D+00 + MO Center= 3.1D-14, -4.8D-14, -2.9D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.272688 1 Kr pz 14 -1.101891 1 Kr pz - 11 -0.360260 1 Kr pz - + 16 1.075218 1 Kr py 13 -0.930921 1 Kr py + 15 -0.679353 1 Kr px 12 0.588182 1 Kr px + 10 -0.304362 1 Kr py 9 0.192304 1 Kr px + Vector 20 Occ=0.000000D+00 E= 3.338352D-01 - MO Center= 1.2D-13, 5.9D-15, -1.3D-15, r^2= 3.6D+00 + MO Center= -4.6D-14, -3.0D-14, 4.2D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.270980 1 Kr px 12 -1.100411 1 Kr px - 9 -0.359776 1 Kr px - + 15 0.837886 1 Kr px 17 -0.774112 1 Kr pz + 12 -0.725440 1 Kr px 14 0.670224 1 Kr pz + 16 0.564527 1 Kr py 13 -0.488766 1 Kr py + 9 -0.237181 1 Kr px 11 0.219128 1 Kr pz + 10 -0.159801 1 Kr py + Vector 21 Occ=0.000000D+00 E= 3.338352D-01 - MO Center= -2.1D-15, 4.4D-14, 8.3D-17, r^2= 3.6D+00 + MO Center= 5.9D-14, 3.3D-14, 8.7D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.271048 1 Kr py 13 -1.100470 1 Kr py - 10 -0.359795 1 Kr py - + 17 1.009140 1 Kr pz 14 -0.873711 1 Kr pz + 15 0.675589 1 Kr px 12 -0.584923 1 Kr px + 16 0.381064 1 Kr py 13 -0.329924 1 Kr py + 11 -0.285657 1 Kr pz 9 -0.191239 1 Kr px + Vector 22 Occ=0.000000D+00 E= 3.431265D-01 - MO Center= -1.2D-13, -5.1D-14, -2.2D-14, r^2= 2.8D+00 + MO Center= -4.3D-14, 4.6D-14, -1.3D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.569427 1 Kr s 4 1.899953 1 Kr s 24 -0.719632 1 Kr dxx 27 -0.719632 1 Kr dyy 29 -0.719632 1 Kr dzz 3 -0.315578 1 Kr s 2 0.191244 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.564324D-01 - MO Center= -2.7D-16, -2.2D-17, -3.9D-18, r^2= 1.2D+00 + MO Center= -1.1D-16, 9.2D-17, -1.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.014076 1 Kr dxx 29 -0.595319 1 Kr dzz - 27 -0.418756 1 Kr dyy 18 -0.223802 1 Kr dxx - + 26 1.454139 1 Kr dxz 25 -0.997616 1 Kr dxy + 20 -0.320922 1 Kr dxz 19 0.220169 1 Kr dxy + Vector 24 Occ=0.000000D+00 E= 5.564324D-01 - MO Center= 1.3D-17, -1.7D-17, -3.9D-16, r^2= 1.2D+00 + MO Center= 1.4D-16, 2.5D-16, -6.6D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.928210 1 Kr dyy 29 -0.826370 1 Kr dzz - 21 -0.204852 1 Kr dyy 23 0.182376 1 Kr dzz - + 27 -0.829748 1 Kr dyy 24 0.810867 1 Kr dxx + 28 0.633772 1 Kr dyz 21 0.183121 1 Kr dyy + 18 -0.178955 1 Kr dxx + Vector 25 Occ=0.000000D+00 E= 5.564324D-01 - MO Center= -4.7D-16, 7.8D-16, -5.0D-17, r^2= 1.2D+00 + MO Center= -2.6D-16, -2.8D-17, -4.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.685079 1 Kr dxy 28 0.486928 1 Kr dyz - 19 -0.371889 1 Kr dxy 26 0.195800 1 Kr dxz - + 29 1.004260 1 Kr dzz 27 -0.541115 1 Kr dyy + 24 -0.463145 1 Kr dxx 28 -0.269128 1 Kr dyz + 23 -0.221636 1 Kr dzz + Vector 26 Occ=0.000000D+00 E= 5.564324D-01 - MO Center= 7.0D-17, -6.7D-16, -2.6D-16, r^2= 1.2D+00 + MO Center= -1.1D-17, -2.3D-16, -9.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.694642 1 Kr dyz 25 -0.489319 1 Kr dxy - 22 -0.374000 1 Kr dyz - + 28 1.603570 1 Kr dyz 24 -0.405419 1 Kr dxx + 22 -0.353900 1 Kr dyz 27 0.239131 1 Kr dyy + 25 -0.206833 1 Kr dxy 29 0.166288 1 Kr dzz + Vector 27 Occ=0.000000D+00 E= 5.564324D-01 - MO Center= -4.4D-17, -1.9D-16, 1.6D-15, r^2= 1.2D+00 + MO Center= -2.3D-16, -1.3D-16, -9.5D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.754151 1 Kr dxz 20 -0.387133 1 Kr dxz - 25 -0.192708 1 Kr dxy - + 25 1.433632 1 Kr dxy 26 0.993442 1 Kr dxz + 19 -0.316396 1 Kr dxy 28 0.257515 1 Kr dyz + 20 -0.219248 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.875074D+00 - MO Center= -3.3D-16, -7.8D-17, -2.5D-16, r^2= 1.7D+00 + MO Center= -1.2D-16, 4.3D-17, -2.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.012109 1 Kr s 24 -1.967937 1 Kr dxx 27 -1.967937 1 Kr dyy 29 -1.967937 1 Kr dzz 3 -0.941398 1 Kr s 4 -0.532647 1 Kr s 2 -0.161670 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.721398D+00 + MO Center= -1.5D-16, 2.9D-16, -7.8D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.981796 1 Kr py 7 -0.404906 1 Kr py + 9 0.398402 1 Kr px 11 0.263974 1 Kr pz + 6 -0.164306 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.721398D+00 + MO Center= 1.1D-17, 1.5D-17, -3.5D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.037114 1 Kr pz 8 -0.427719 1 Kr pz + 9 -0.304276 1 Kr px 10 -0.155376 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.461568D+00 + MO Center= 8.6D-17, -3.6D-17, -3.9D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.944488 1 Kr dxx 23 -0.714828 1 Kr dzz + 21 -0.229660 1 Kr dyy 19 0.188049 1 Kr dxy + + Vector 11 Occ=1.000000D+00 E=-3.461568D+00 + MO Center= -3.8D-17, -1.7D-16, 2.1D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.962729 1 Kr dyy 23 -0.666154 1 Kr dzz + 18 -0.296575 1 Kr dxx 19 0.209059 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.461568D+00 + MO Center= 5.6D-17, -3.5D-17, 5.3D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.216782 1 Kr dyz 19 1.152653 1 Kr dxy + 20 -0.385694 1 Kr dxz + + Vector 13 Occ=1.000000D+00 E=-3.461568D+00 + MO Center= -5.3D-18, -2.4D-17, 1.2D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.399003 1 Kr dxz 22 0.882197 1 Kr dyz + 19 -0.452006 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.461568D+00 + MO Center= 3.9D-17, -5.9D-17, -9.0D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.163922 1 Kr dxy 20 0.927698 1 Kr dxz + 22 -0.826034 1 Kr dyz 23 0.151672 1 Kr dzz + + Vector 15 Occ=1.000000D+00 E=-9.830573D-01 + MO Center= -4.7D-17, -3.0D-16, 6.9D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.667829 1 Kr s 3 0.476024 1 Kr s + 5 -0.441701 1 Kr s 2 0.170625 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-4.375304D-01 + MO Center= -4.2D-16, 1.6D-15, -1.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.779482 1 Kr pz 13 -0.417499 1 Kr py + 11 0.360985 1 Kr pz 17 0.231247 1 Kr pz + 10 -0.193347 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-4.375304D-01 + MO Center= 3.9D-16, -3.9D-16, -2.4D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.756233 1 Kr py 14 0.376902 1 Kr pz + 10 0.350219 1 Kr py 12 0.272800 1 Kr px + 16 0.224350 1 Kr py 11 0.174547 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-4.375304D-01 + MO Center= 4.2D-16, -1.4D-15, -1.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.841117 1 Kr px 9 0.389529 1 Kr px + 15 0.249532 1 Kr px 13 -0.205354 1 Kr py + 14 -0.196765 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 3.338352D-01 + MO Center= 2.9D-14, -7.7D-14, 1.7D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.167051 1 Kr py 13 -1.010431 1 Kr py + 15 -0.448119 1 Kr px 12 0.387980 1 Kr px + 10 -0.330357 1 Kr py 17 -0.239111 1 Kr pz + 14 0.207022 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.338352D-01 + MO Center= -1.3D-14, -4.4D-15, 2.4D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.184289 1 Kr px 12 -1.025355 1 Kr px + 16 0.408753 1 Kr py 13 -0.353898 1 Kr py + 9 -0.335237 1 Kr px 17 -0.224441 1 Kr pz + 14 0.194320 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 3.338352D-01 + MO Center= 1.0D-14, 2.5D-14, 9.9D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.229815 1 Kr pz 14 -1.064772 1 Kr pz + 11 -0.348124 1 Kr pz 16 0.301505 1 Kr py + 13 -0.261043 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.431265D-01 + MO Center= -2.7D-14, 5.7D-14, -1.2D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.569427 1 Kr s 4 1.899953 1 Kr s + 24 -0.719632 1 Kr dxx 27 -0.719632 1 Kr dyy + 29 -0.719632 1 Kr dzz 3 -0.315578 1 Kr s + 2 0.191244 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.564324D-01 + MO Center= -2.0D-16, -1.9D-16, -4.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.896812 1 Kr dyz 25 0.799761 1 Kr dxy + 29 0.632203 1 Kr dzz 27 -0.566351 1 Kr dyy + 26 0.472125 1 Kr dxz 22 -0.197922 1 Kr dyz + 19 -0.176503 1 Kr dxy + + Vector 24 Occ=0.000000D+00 E= 5.564324D-01 + MO Center= -2.1D-17, -2.3D-16, 4.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.769909 1 Kr dxx 29 -0.745685 1 Kr dzz + 28 0.709564 1 Kr dyz 25 0.547186 1 Kr dxy + 18 -0.169915 1 Kr dxx 23 0.164569 1 Kr dzz + 22 -0.156597 1 Kr dyz + + Vector 25 Occ=0.000000D+00 E= 5.564324D-01 + MO Center= -6.1D-17, -2.5D-16, -2.6D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.827684 1 Kr dyy 25 0.719205 1 Kr dxy + 24 -0.654922 1 Kr dxx 28 0.557910 1 Kr dyz + 21 -0.182666 1 Kr dyy 29 -0.172763 1 Kr dzz + 19 -0.158725 1 Kr dxy + + Vector 26 Occ=0.000000D+00 E= 5.564324D-01 + MO Center= 6.7D-16, -1.4D-16, -3.4D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -1.220824 1 Kr dyz 25 1.202761 1 Kr dxy + 26 0.383329 1 Kr dxz 22 0.269430 1 Kr dyz + 19 -0.265444 1 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 5.564324D-01 + MO Center= 3.1D-16, 1.2D-16, -5.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.652780 1 Kr dxz 25 -0.461964 1 Kr dxy + 20 -0.364761 1 Kr dxz 29 -0.221877 1 Kr dzz + 27 0.175447 1 Kr dyy + + Vector 28 Occ=0.000000D+00 E= 1.875074D+00 + MO Center= -1.6D-16, 1.3D-16, -1.7D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.012109 1 Kr s 24 -1.967937 1 Kr dxx + 27 -1.967937 1 Kr dyy 29 -1.967937 1 Kr dzz + 3 -0.941398 1 Kr s 4 -0.532647 1 Kr s + 2 -0.161670 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 6.0s wall: 6.1s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 7 9 10 + overlap 1.000 1.000 0.822 0.759 0.777 1.000 0.766 0.973 0.747 0.848 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 14 13 12 15 16 17 18 19 20 + overlap 0.847 0.735 0.929 0.738 1.000 0.970 0.972 0.955 0.955 0.862 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 27 25 24 26 26 28 29 + overlap 0.891 1.000 0.923 0.701 0.754 0.755 0.580 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.40E-4 2.42E-4 2.44E-4 4.88E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.20E-2 6.30E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.54 0.54 0.54 0.55 0.55 0.55 0.11 0.0 0.0 0.0 +dft:xcrho 40 50 55 0.18 0.18 0.19 0.18 0.19 0.19 3.50E-3 0.0 0.0 0.0 +dft:tabcd 40 50 55 0.11 0.12 0.12 0.12 0.12 0.12 2.22E-3 0.0 0.0 0.0 +dft:ebf 40 50 55 3.20E-2 3.55E-2 3.80E-2 3.39E-2 3.59E-2 3.87E-2 7.03E-4 0.0 0.0 0.0 +dft:excf 40 50 55 4.60E-2 5.07E-2 5.70E-2 4.59E-2 4.85E-2 5.16E-2 9.38E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 9.99E-4 1.00E-3 1.48E-3 1.48E-3 1.48E-3 1.34E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.84E-5 4.00E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.21E-3 1.21E-3 1.21E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 3.50E-3 4.00E-3 4.05E-3 4.05E-3 4.05E-3 8.11E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.54 0.54 0.54 0.55 0.55 0.55 0.11 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 3.07E-3 3.16E-3 3.21E-3 4.23E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.75E-3 8.00E-3 7.83E-3 7.85E-3 7.85E-3 7.85E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.62 0.62 0.63 0.63 0.63 0.63 0.63 0.0 0.0 0.0 +dft:total 1 1 1 0.63 0.63 0.64 0.65 0.65 0.65 0.65 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.63D-04s + + + Task times cpu: 0.6s wall: 0.7s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.614413 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F T 0.000000 0.000000 + 32 F F T T F 0.000000 0.385587 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 T T F F F 1.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -28837,12 +49328,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + dlDF Method XC Functional + Hartree-Fock (Exact) Exchange 0.614 + dlDF Exchange Functional 0.386 + dlDF Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -28854,7 +49347,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -28869,7 +49362,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -28878,18 +49371,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.61441290 Hartree-Fock Exchange - 1.00000000 DLDF (K Pernal, R Podeszwa, K Patkowski, K Szalewicz, Phys.Rev.Lett. 103, 263201 (2009) doi:10.1103/PhysRevLett.103.263201) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -28898,144 +49385,157 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 46.5 + Time prior to 1st pass: 46.5 - Time after variat. SCF: 480.4 - Time prior to 1st pass: 480.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2755.5443057687 -2.76D+03 3.19D-03 4.31D-02 481.5 - d= 0,ls=0.0,diis 2 -2755.5449100475 -6.04D-04 7.03D-04 1.02D-04 482.5 - d= 0,ls=0.0,diis 3 -2755.5449264845 -1.64D-05 1.78D-04 2.07D-05 483.6 - d= 0,ls=0.0,diis 4 -2755.5449288024 -2.32D-06 2.16D-05 1.08D-07 484.6 - d= 0,ls=0.0,diis 5 -2755.5449288220 -1.96D-08 9.98D-07 2.33D-10 485.7 + d= 0,ls=0.0,diis 1 -2755.5443055228 -2.76D+03 1.59D-03 1.08D-02 46.6 + 1.59D-03 1.08D-02 + d= 0,ls=0.0,diis 2 -2755.5449098047 -6.04D-04 3.51D-04 2.56D-05 46.7 + 3.51D-04 2.56D-05 + d= 0,ls=0.0,diis 3 -2755.5449264848 -1.67D-05 8.92D-05 5.17D-06 46.9 + 8.92D-05 5.17D-06 + d= 0,ls=0.0,diis 4 -2755.5449288017 -2.32D-06 1.08D-05 2.71D-08 47.0 + 1.08D-05 2.71D-08 + d= 0,ls=0.0,diis 5 -2755.5449288213 -1.96D-08 4.97D-07 5.77D-11 47.1 + 4.97D-07 5.77D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2755.544928821997 - One electron energy = -3828.048865433776 - Coulomb energy = 1170.218040103433 - Exchange-Corr. energy = -97.714103491655 + Total DFT energy = -2755.544928821334 + One electron energy = -3828.048864381116 + Coulomb energy = 1170.218039009688 + Exchange-Corr. energy = -97.714103449907 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999986946 - Total iterative time = 5.2s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.911793D+00 - MO Center= -7.4D-14, 1.2D-14, 1.1D-13, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.911793D+00 + MO Center= 2.3D-15, -3.3D-14, -2.1D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.974011 1 Kr pz 9 -0.437066 1 Kr px - 8 -0.401604 1 Kr pz 10 0.233026 1 Kr py - 6 0.180211 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-7.911793D+00 - MO Center= 2.4D-13, 1.3D-14, 9.0D-14, r^2= 9.7D-02 + 9 0.885865 1 Kr px 10 -0.628706 1 Kr py + 6 -0.365260 1 Kr px 7 0.259228 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.911793D+00 + MO Center= -1.7D-14, -1.5D-14, -2.2D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.001355 1 Kr px 11 0.420711 1 Kr pz - 6 -0.412878 1 Kr px 8 -0.173467 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.587924D+00 - MO Center= 1.5D-14, -5.7D-15, 1.6D-14, r^2= 1.1D-01 + 11 0.867385 1 Kr pz 10 -0.591134 1 Kr py + 8 -0.357640 1 Kr pz 9 -0.303691 1 Kr px + 7 0.243736 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.587925D+00 + MO Center= 7.5D-16, 2.4D-14, 9.6D-15, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.657381 1 Kr dxz 22 -0.390279 1 Kr dyz - 19 -0.262706 1 Kr dxy - - Vector 11 Occ=2.000000D+00 E=-3.587924D+00 - MO Center= 1.3D-14, 2.5D-14, 2.5D-14, r^2= 1.1D-01 + 21 0.954564 1 Kr dyy 23 -0.675785 1 Kr dzz + 18 -0.278779 1 Kr dxx 22 -0.213095 1 Kr dyz + 20 0.156289 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.587925D+00 + MO Center= 2.2D-14, -1.3D-17, 1.2D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.578029 1 Kr dyz 19 0.520690 1 Kr dxy - 20 0.453555 1 Kr dxz - - Vector 12 Occ=2.000000D+00 E=-3.587924D+00 - MO Center= 1.1D-14, 2.0D-14, -2.3D-15, r^2= 1.1D-01 + 18 0.890847 1 Kr dxx 23 -0.704230 1 Kr dzz + 20 -0.532328 1 Kr dxz 21 -0.186617 1 Kr dyy + + Vector 12 Occ=1.000000D+00 E=-3.587925D+00 + MO Center= 7.7D-15, 2.3D-14, 2.5D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.620378 1 Kr dxy 22 -0.568448 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.587924D+00 - MO Center= 6.9D-15, 2.6D-14, 6.6D-15, r^2= 1.1D-01 + 22 1.630613 1 Kr dyz 19 0.499832 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.587925D+00 + MO Center= 2.3D-14, -1.5D-15, 1.8D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.993661 1 Kr dyy 23 -0.502123 1 Kr dzz - 18 -0.491538 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.587924D+00 - MO Center= 1.9D-14, -2.7D-16, 1.9D-14, r^2= 1.1D-01 + 20 1.608603 1 Kr dxz 18 0.321027 1 Kr dxx + 19 -0.245367 1 Kr dxy 23 -0.179058 1 Kr dzz + + Vector 14 Occ=1.000000D+00 E=-3.587925D+00 + MO Center= 1.0D-14, 2.0D-14, 3.4D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.864226 1 Kr dxx 23 -0.858642 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-1.040634D+00 - MO Center= -4.3D-14, -4.4D-14, -4.3D-14, r^2= 8.3D-01 + 19 1.622194 1 Kr dxy 22 -0.486681 1 Kr dyz + 20 0.267582 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-1.040634D+00 + MO Center= -4.1D-14, -4.3D-14, -4.2D-14, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.662699 1 Kr s 3 0.474200 1 Kr s 5 -0.445059 1 Kr s 2 0.169200 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-4.742660D-01 - MO Center= -5.3D-14, 2.3D-14, -1.7D-14, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-4.742660D-01 + MO Center= -2.1D-14, 2.1D-14, -4.1D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.678749 1 Kr px 13 -0.557494 1 Kr py - 9 0.314090 1 Kr px 10 -0.257979 1 Kr py - 15 0.208868 1 Kr px 16 -0.171555 1 Kr py - - Vector 17 Occ=2.000000D+00 E=-4.742660D-01 - MO Center= 1.1D-14, -1.4D-14, -2.5D-13, r^2= 1.2D+00 + 13 0.635698 1 Kr py 14 -0.574420 1 Kr pz + 10 0.294168 1 Kr py 11 -0.265811 1 Kr pz + 12 -0.205883 1 Kr px 16 0.195620 1 Kr py + 17 -0.176763 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-4.742660D-01 + MO Center= -1.8D-13, -1.7D-14, 4.3D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.877224 1 Kr pz 11 0.405933 1 Kr pz - 17 0.269944 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-4.742660D-01 - MO Center= -2.5D-13, -3.0D-13, -3.0D-14, r^2= 1.2D+00 + 12 0.837759 1 Kr px 9 0.387671 1 Kr px + 14 -0.271961 1 Kr pz 15 0.257799 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-4.742660D-01 + MO Center= -9.6D-14, -3.0D-13, -3.0D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.682316 1 Kr py 12 0.555809 1 Kr px - 10 0.315740 1 Kr py 9 0.257200 1 Kr px - 16 0.209966 1 Kr py 15 0.171036 1 Kr px - + 13 0.609665 1 Kr py 14 0.610358 1 Kr pz + 10 0.282121 1 Kr py 11 0.282442 1 Kr pz + 16 0.187609 1 Kr py 17 0.187822 1 Kr pz + 12 0.179525 1 Kr px + Vector 19 Occ=0.000000D+00 E= 3.343757D-01 - MO Center= 5.1D-11, 2.0D-12, 3.6D-11, r^2= 3.6D+00 + MO Center= -8.7D-12, 3.1D-11, 1.6D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.034362 1 Kr px 12 -0.901074 1 Kr px - 17 0.737716 1 Kr pz 14 -0.642654 1 Kr pz - 9 -0.294437 1 Kr px 11 -0.209995 1 Kr pz - + 16 1.221978 1 Kr py 13 -1.064513 1 Kr py + 10 -0.347842 1 Kr py 15 -0.344683 1 Kr px + 12 0.300267 1 Kr px + Vector 20 Occ=0.000000D+00 E= 3.343757D-01 - MO Center= -6.5D-12, 2.9D-13, 9.1D-12, r^2= 3.6D+00 + MO Center= 5.5D-11, 1.5D-11, 5.8D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.034023 1 Kr pz 14 -0.900778 1 Kr pz - 15 -0.738710 1 Kr px 12 0.643519 1 Kr px - 11 -0.294340 1 Kr pz 9 0.210278 1 Kr px - + 15 1.218905 1 Kr px 12 -1.061836 1 Kr px + 9 -0.346968 1 Kr px 16 0.337367 1 Kr py + 13 -0.293894 1 Kr py + Vector 21 Occ=0.000000D+00 E= 3.343757D-01 - MO Center= -4.9D-13, 4.1D-11, -1.6D-12, r^2= 3.6D+00 + MO Center= -3.0D-12, -2.7D-12, 3.6D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.270110 1 Kr py 13 -1.106443 1 Kr py - 10 -0.361544 1 Kr py - + 17 1.263225 1 Kr pz 14 -1.100445 1 Kr pz + 11 -0.359584 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 3.414884D-01 MO Center= -4.3D-11, -4.3D-11, -4.3D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -29044,43 +49544,46 @@ set dft:direct F 24 -0.747936 1 Kr dxx 27 -0.747936 1 Kr dyy 29 -0.747936 1 Kr dzz 3 -0.328241 1 Kr s 2 0.188859 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.797552D-01 - MO Center= -2.0D-15, -1.0D-14, 1.1D-15, r^2= 1.2D+00 + MO Center= -1.0D-14, -8.3D-15, -4.2D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.380125 1 Kr dxy 28 -1.059742 1 Kr dyz - 19 -0.302466 1 Kr dxy 26 0.288777 1 Kr dxz - 22 0.232251 1 Kr dyz - + 26 1.180076 1 Kr dxz 28 1.097156 1 Kr dyz + 25 -0.717037 1 Kr dxy 20 -0.258624 1 Kr dxz + 22 -0.240451 1 Kr dyz 19 0.157145 1 Kr dxy + Vector 24 Occ=0.000000D+00 E= 5.797552D-01 - MO Center= -1.1D-14, -7.6D-16, -1.4D-14, r^2= 1.2D+00 + MO Center= -2.7D-15, -1.6D-14, -2.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.926085 1 Kr dzz 24 -0.828497 1 Kr dxx - 23 -0.202959 1 Kr dzz 18 0.181572 1 Kr dxx - + 27 1.008636 1 Kr dyy 29 -0.579493 1 Kr dzz + 24 -0.429143 1 Kr dxx 21 -0.221051 1 Kr dyy + 26 0.191108 1 Kr dxz + Vector 25 Occ=0.000000D+00 E= 5.797552D-01 - MO Center= -1.2D-14, -1.3D-14, -1.5D-14, r^2= 1.2D+00 + MO Center= -1.4D-14, -8.6D-16, -1.1D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.406994 1 Kr dyz 25 1.058949 1 Kr dxy - 22 -0.308355 1 Kr dyz 19 -0.232078 1 Kr dxy - + 24 0.924076 1 Kr dxx 29 -0.828924 1 Kr dzz + 18 -0.202519 1 Kr dxx 23 0.181666 1 Kr dzz + Vector 26 Occ=0.000000D+00 E= 5.797552D-01 - MO Center= -1.2D-14, 9.7D-16, -8.9D-15, r^2= 1.2D+00 + MO Center= -9.8D-15, -1.1D-14, -9.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.734464 1 Kr dxz 20 -0.380122 1 Kr dxz - 25 -0.299653 1 Kr dxy - + 25 1.392119 1 Kr dxy 26 1.044651 1 Kr dxz + 19 -0.305094 1 Kr dxy 20 -0.228944 1 Kr dxz + 28 -0.226639 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 5.797552D-01 - MO Center= -6.2D-15, -1.6D-14, -3.5D-15, r^2= 1.2D+00 + MO Center= -6.0D-15, -3.4D-15, -1.1D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.013022 1 Kr dyy 24 -0.590382 1 Kr dxx - 29 -0.422639 1 Kr dzz 21 -0.222012 1 Kr dyy - + 28 1.361726 1 Kr dyz 25 0.812653 1 Kr dxy + 26 -0.765224 1 Kr dxz 22 -0.298434 1 Kr dyz + 19 -0.178100 1 Kr dxy 20 0.167705 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.902514D+00 MO Center= -1.3D-13, -1.3D-13, -1.3D-13, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -29089,22 +49592,316 @@ set dft:direct F 27 -1.958232 1 Kr dyy 29 -1.958232 1 Kr dzz 3 -0.928886 1 Kr s 4 -0.562605 1 Kr s 2 -0.164880 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.911793D+00 + MO Center= -3.9D-14, 2.4D-14, -2.8D-14, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.959096 1 Kr py 9 -0.477084 1 Kr px + 7 -0.395454 1 Kr py 11 -0.215758 1 Kr pz + 6 0.196711 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.911793D+00 + MO Center= 7.8D-14, 9.0D-14, 2.5D-13, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.963282 1 Kr pz 8 -0.397180 1 Kr pz + 10 0.386597 1 Kr py 9 0.341550 1 Kr px + 7 -0.159401 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.587925D+00 + MO Center= 2.6D-14, 3.1D-15, 8.6D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.986103 1 Kr dxx 23 -0.593593 1 Kr dzz + 21 -0.392510 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.587925D+00 + MO Center= 4.7D-15, 2.0D-14, 2.3D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.682115 1 Kr dyz 19 0.362522 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.587925D+00 + MO Center= 5.6D-15, 2.7D-14, 1.4D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.867553 1 Kr dyy 23 -0.757726 1 Kr dzz + 19 0.511902 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.587925D+00 + MO Center= 8.4D-15, 1.2D-14, -4.6D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.585705 1 Kr dxy 22 -0.331235 1 Kr dyz + 20 -0.289397 1 Kr dxz 21 -0.275227 1 Kr dyy + 23 0.229290 1 Kr dzz + + Vector 14 Occ=1.000000D+00 E=-3.587925D+00 + MO Center= 2.0D-14, 2.5D-15, 2.3D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.694891 1 Kr dxz 19 0.246603 1 Kr dxy + + Vector 15 Occ=1.000000D+00 E=-1.040634D+00 + MO Center= -4.1D-14, -4.3D-14, -4.2D-14, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.662699 1 Kr s 3 0.474200 1 Kr s + 5 -0.445059 1 Kr s 2 0.169200 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-4.742660D-01 + MO Center= -1.5D-14, -2.2D-14, 7.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.700558 1 Kr pz 13 -0.409112 1 Kr py + 12 -0.343954 1 Kr px 11 0.324181 1 Kr pz + 17 0.215579 1 Kr pz 10 -0.189316 1 Kr py + 9 -0.159164 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-4.742660D-01 + MO Center= -1.2D-13, 5.3D-14, -2.8D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.757072 1 Kr px 13 -0.435313 1 Kr py + 9 0.350333 1 Kr px 15 0.232970 1 Kr px + 10 -0.201440 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-4.742660D-01 + MO Center= -1.5D-13, -3.3D-13, -2.7D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.647756 1 Kr py 14 0.521415 1 Kr pz + 10 0.299747 1 Kr py 12 0.291542 1 Kr px + 11 0.241284 1 Kr pz 16 0.199331 1 Kr py + 17 0.160452 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 3.343757D-01 + MO Center= 5.4D-12, 4.3D-11, -4.3D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.255515 1 Kr py 13 -1.093729 1 Kr py + 10 -0.357389 1 Kr py 15 0.154470 1 Kr px + + Vector 20 Occ=0.000000D+00 E= 3.343757D-01 + MO Center= 4.4D-11, -4.7D-12, 7.2D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.247938 1 Kr px 12 -1.087128 1 Kr px + 9 -0.355232 1 Kr px 17 0.201729 1 Kr pz + 14 -0.175734 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 3.343757D-01 + MO Center= -6.0D-12, 4.8D-12, 4.1D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.248794 1 Kr pz 14 -1.087873 1 Kr pz + 11 -0.355476 1 Kr pz 15 -0.186108 1 Kr px + 12 0.162126 1 Kr px + + Vector 22 Occ=0.000000D+00 E= 3.414884D-01 + MO Center= -4.3D-11, -4.3D-11, -4.3D-11, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.625810 1 Kr s 4 1.893527 1 Kr s + 24 -0.747936 1 Kr dxx 27 -0.747936 1 Kr dyy + 29 -0.747936 1 Kr dzz 3 -0.328241 1 Kr s + 2 0.188859 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.797552D-01 + MO Center= -4.1D-15, -1.4D-15, -1.6D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.002278 1 Kr dzz 24 -0.623235 1 Kr dxx + 27 -0.379043 1 Kr dyy 23 -0.219658 1 Kr dzz + 25 0.197505 1 Kr dxy + + Vector 24 Occ=0.000000D+00 E= 5.797552D-01 + MO Center= -1.2D-14, -8.7D-15, 4.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.929847 1 Kr dyy 24 -0.803988 1 Kr dxx + 21 -0.203784 1 Kr dyy 28 -0.177086 1 Kr dyz + 18 0.176201 1 Kr dxx 25 -0.166099 1 Kr dxy + + Vector 25 Occ=0.000000D+00 E= 5.797552D-01 + MO Center= -1.5D-14, -1.5D-14, -1.3D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.291427 1 Kr dxy 28 1.137946 1 Kr dyz + 19 -0.283027 1 Kr dxy 22 -0.249390 1 Kr dyz + 26 0.236785 1 Kr dxz 27 0.174303 1 Kr dyy + + Vector 26 Occ=0.000000D+00 E= 5.797552D-01 + MO Center= -6.1D-16, -1.3D-14, -6.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.307209 1 Kr dyz 25 -1.173054 1 Kr dxy + 22 -0.286486 1 Kr dyz 19 0.257085 1 Kr dxy + 26 0.155391 1 Kr dxz + + Vector 27 Occ=0.000000D+00 E= 5.797552D-01 + MO Center= -9.5D-15, 2.1D-15, -1.2D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.741341 1 Kr dxz 20 -0.381629 1 Kr dxz + 28 -0.278243 1 Kr dyz + + Vector 28 Occ=0.000000D+00 E= 1.902514D+00 + MO Center= -1.3D-13, -1.3D-13, -1.3D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.962157 1 Kr s 24 -1.958232 1 Kr dxx + 27 -1.958232 1 Kr dyy 29 -1.958232 1 Kr dzz + 3 -0.928886 1 Kr s 4 -0.562605 1 Kr s + 2 -0.164880 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.9s wall: 5.9s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 8 7 12 + overlap 1.000 1.000 0.981 0.902 0.912 1.000 0.906 0.838 0.750 0.954 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 14 13 15 16 17 18 19 20 + overlap 0.914 0.992 0.886 0.924 1.000 0.762 0.761 0.986 0.912 0.929 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 26 24 23 27 25 28 29 + overlap 0.980 1.000 0.790 0.866 0.879 0.568 0.786 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.36E-4 2.39E-4 2.41E-4 4.82E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.90E-2 6.17E-2 6.40E-2 6.42E-2 6.42E-2 6.42E-2 6.42E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.53 0.54 0.54 0.54 0.54 0.54 0.11 0.0 0.0 0.0 +dft:xcrho 45 50 55 0.18 0.19 0.20 0.18 0.19 0.20 3.55E-3 0.0 0.0 0.0 +dft:tabcd 45 50 55 0.11 0.12 0.12 0.12 0.12 0.12 2.22E-3 0.0 0.0 0.0 +dft:ebf 45 50 55 3.30E-2 3.35E-2 3.40E-2 3.39E-2 3.56E-2 3.82E-2 6.94E-4 0.0 0.0 0.0 +dft:excf 45 50 55 3.60E-2 4.05E-2 4.50E-2 3.98E-2 4.21E-2 4.47E-2 8.13E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 1.48E-3 1.49E-3 1.49E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.92E-5 4.22E-5 8.44E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.22E-3 1.22E-3 1.22E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 4.03E-3 4.03E-3 4.03E-3 8.06E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.53 0.54 0.54 0.54 0.54 0.54 0.11 0.0 0.0 0.0 +dft:dgemm 76 76 76 5.00E-3 5.00E-3 5.00E-3 3.06E-3 3.14E-3 3.17E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 6.25E-3 8.00E-3 7.70E-3 7.72E-3 7.72E-3 7.72E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.61 0.62 0.62 0.63 0.63 0.63 0.63 0.0 0.0 0.0 +dft:total 1 1 1 0.62 0.63 0.64 0.64 0.64 0.64 0.64 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.63D-04s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F T 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 T T F F F 1.000000 0.000000 + 25 F F F T F 0.000000 1.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -29122,12 +49919,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- + Filatov Thiel 1997 Method XC Functional Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Filatov Thiel 1997 Method X Functional 1.000 non-local + Filatov Thiel 1997 Method C Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -29139,7 +49938,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -29154,7 +49953,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -29163,17 +49962,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 FT97 (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -29182,235 +49976,531 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 47.2 + Time prior to 1st pass: 47.2 - Time after variat. SCF: 486.3 - Time prior to 1st pass: 486.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.3101532334 -2.75D+03 7.89D-03 3.29D-01 487.3 - d= 0,ls=0.0,diis 2 -2753.3155520905 -5.40D-03 9.91D-04 1.29D-03 488.2 - d= 0,ls=0.0,diis 3 -2753.3156123773 -6.03D-05 1.83D-04 1.13D-05 489.0 - d= 0,ls=0.0,diis 4 -2753.3156133004 -9.23D-07 6.05D-05 1.66D-06 489.9 - d= 0,ls=0.0,diis 5 -2753.3156135408 -2.40D-07 7.03D-07 3.12D-10 490.8 + d= 0,ls=0.0,diis 1 -2753.3101492765 -2.75D+03 3.94D-03 8.23D-02 47.2 + 3.94D-03 8.23D-02 + d= 0,ls=0.0,diis 2 -2753.3155480675 -5.40D-03 4.96D-04 3.23D-04 47.3 + 4.96D-04 3.23D-04 + d= 0,ls=0.0,diis 3 -2753.3156123739 -6.43D-05 9.13D-05 2.81D-06 47.4 + 9.13D-05 2.81D-06 + d= 0,ls=0.0,diis 4 -2753.3156132910 -9.17D-07 3.02D-05 4.13D-07 47.5 + 3.02D-05 4.13D-07 + d= 0,ls=0.0,diis 5 -2753.3156135299 -2.39D-07 3.58D-07 8.40D-11 47.6 + 3.58D-07 8.40D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.315613540768 - One electron energy = -3827.256258256539 - Coulomb energy = 1169.371555235701 - Exchange-Corr. energy = -95.430910519931 + Total DFT energy = -2753.315613529870 + One electron energy = -3827.256252520303 + Coulomb energy = 1169.371549249629 + Exchange-Corr. energy = -95.430910259195 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999986611 - Total iterative time = 4.4s + Total iterative time = 0.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.148813D+00 - MO Center= -2.8D-14, -3.5D-14, 8.3D-15, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.148813D+00 + MO Center= -2.2D-14, 4.6D-14, -5.9D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.908986 1 Kr pz 9 -0.520466 1 Kr px - 8 -0.374828 1 Kr pz 10 0.301696 1 Kr py - 6 0.214619 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-7.148813D+00 - MO Center= 4.8D-14, 5.2D-14, -5.1D-14, r^2= 9.7D-02 + 9 0.763730 1 Kr px 11 0.657955 1 Kr pz + 10 -0.414696 1 Kr py 6 -0.314931 1 Kr px + 8 -0.271313 1 Kr pz 7 0.171004 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.148813D+00 + MO Center= 3.9D-14, -4.4D-14, 3.4D-14, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.985196 1 Kr py 11 -0.430191 1 Kr pz - 7 -0.406254 1 Kr py 9 -0.180239 1 Kr px - 8 0.177393 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.091402D+00 - MO Center= 1.3D-14, -2.7D-15, 4.9D-14, r^2= 1.1D-01 + 10 0.902215 1 Kr py 11 0.610623 1 Kr pz + 7 -0.372036 1 Kr py 8 -0.251796 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.091402D+00 + MO Center= -3.5D-14, -2.0D-14, 1.6D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.916866 1 Kr dxy 20 0.907246 1 Kr dxz - 18 0.605165 1 Kr dxx 22 0.445483 1 Kr dyz - 23 -0.304806 1 Kr dzz 21 -0.300359 1 Kr dyy - - Vector 11 Occ=2.000000D+00 E=-3.091402D+00 - MO Center= -1.3D-14, -3.4D-14, 3.1D-14, r^2= 1.1D-01 + 19 1.076118 1 Kr dxy 20 -0.769887 1 Kr dxz + 18 0.623609 1 Kr dxx 23 -0.391901 1 Kr dzz + 21 -0.231708 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.091402D+00 + MO Center= -1.2D-14, 2.8D-14, -7.4D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.347469 1 Kr dxz 18 -0.582929 1 Kr dxx - 21 0.445385 1 Kr dyy - - Vector 12 Occ=2.000000D+00 E=-3.091402D+00 - MO Center= -1.8D-15, 4.3D-14, 1.0D-14, r^2= 1.1D-01 + 23 -0.852902 1 Kr dzz 20 0.792497 1 Kr dxz + 21 0.437089 1 Kr dyy 18 0.415812 1 Kr dxx + 19 -0.321066 1 Kr dxy 22 0.216743 1 Kr dyz + + Vector 12 Occ=1.000000D+00 E=-3.091402D+00 + MO Center= -2.0D-14, 4.7D-15, -3.5D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.118701 1 Kr dyz 19 0.757072 1 Kr dxy - 21 0.515053 1 Kr dyy 20 -0.498032 1 Kr dxz - 18 -0.409485 1 Kr dxx - - Vector 13 Occ=2.000000D+00 E=-3.091402D+00 - MO Center= -2.2D-14, -6.3D-14, 1.3D-13, r^2= 1.1D-01 + 19 0.881873 1 Kr dxy 21 0.790431 1 Kr dyy + 18 -0.642840 1 Kr dxx 22 -0.234079 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.091402D+00 + MO Center= -1.1D-15, -6.1D-14, -3.9D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.940170 1 Kr dyz 23 0.747820 1 Kr dzz - 21 -0.610957 1 Kr dyy 19 -0.370374 1 Kr dxy - 20 0.193188 1 Kr dxz - - Vector 14 Occ=2.000000D+00 E=-3.091402D+00 - MO Center= -6.0D-14, 4.1D-14, 3.2D-14, r^2= 1.1D-01 + 22 1.683117 1 Kr dyz 19 0.299089 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.091402D+00 + MO Center= -3.5D-14, 1.2D-14, -1.3D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.181692 1 Kr dxy 22 -0.780709 1 Kr dyz - 23 0.552049 1 Kr dzz 18 -0.307445 1 Kr dxx - 21 -0.244604 1 Kr dyy 20 -0.191736 1 Kr dxz - - Vector 15 Occ=2.000000D+00 E=-8.092475D-01 - MO Center= 8.7D-13, 9.9D-14, 4.7D-12, r^2= 8.2D-01 + 20 1.311638 1 Kr dxz 19 0.912482 1 Kr dxy + 21 -0.342302 1 Kr dyy 23 0.280613 1 Kr dzz + + Vector 15 Occ=1.000000D+00 E=-8.092474D-01 + MO Center= 5.9D-13, 2.0D-13, -2.8D-13, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.673600 1 Kr s 3 0.494391 1 Kr s 5 -0.469028 1 Kr s 2 0.173381 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.331593D-01 - MO Center= -3.8D-13, 1.2D-12, 1.2D-12, r^2= 1.3D+00 + + Vector 16 Occ=1.000000D+00 E=-3.331592D-01 + MO Center= 2.6D-13, -1.4D-13, 6.4D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.736093 1 Kr py 12 -0.469649 1 Kr px - 10 0.344546 1 Kr py 16 0.230220 1 Kr py - 9 -0.219831 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-3.331593D-01 - MO Center= 3.0D-12, 1.3D-12, -1.7D-12, r^2= 1.3D+00 + 14 0.842922 1 Kr pz 11 0.394550 1 Kr pz + 17 0.263631 1 Kr pz 13 -0.246012 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-3.331592D-01 + MO Center= 1.8D-13, 1.3D-13, 1.5D-14, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.727686 1 Kr pz 12 -0.450978 1 Kr px - 11 0.340611 1 Kr pz 17 0.227590 1 Kr pz - 9 -0.211091 1 Kr px 13 -0.195465 1 Kr py - - Vector 18 Occ=2.000000D+00 E=-3.331593D-01 - MO Center= -3.1D-12, -2.8D-12, -1.1D-12, r^2= 1.3D+00 + 13 0.833653 1 Kr py 10 0.390212 1 Kr py + 16 0.260732 1 Kr py 14 0.241938 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.331592D-01 + MO Center= -7.5D-13, 3.2D-13, -6.4D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.589206 1 Kr px 14 0.482572 1 Kr pz - 13 0.437122 1 Kr py 9 0.275792 1 Kr px - 11 0.225879 1 Kr pz 10 0.204605 1 Kr py - 15 0.184279 1 Kr px 17 0.150929 1 Kr pz - - Vector 19 Occ=0.000000D+00 E= 2.743920D-01 - MO Center= 4.1D-11, 1.8D-11, 2.1D-10, r^2= 2.7D+00 + 12 0.868007 1 Kr px 9 0.406292 1 Kr px + 15 0.271477 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 2.743921D-01 + MO Center= 4.8D-11, 1.2D-11, -2.1D-12, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.432109 1 Kr s 4 1.917379 1 Kr s 24 -0.652178 1 Kr dxx 27 -0.652178 1 Kr dyy 29 -0.652178 1 Kr dzz 3 -0.289975 1 Kr s 2 0.198361 1 Kr s - + Vector 20 Occ=0.000000D+00 E= 2.799511D-01 - MO Center= -1.7D-11, 3.0D-11, -5.9D-12, r^2= 3.6D+00 + MO Center= -4.4D-12, -2.0D-11, -5.3D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.093202 1 Kr py 13 -0.954981 1 Kr py - 15 -0.619106 1 Kr px 12 0.540828 1 Kr px - 10 -0.315135 1 Kr py 17 -0.188618 1 Kr pz - 9 0.178469 1 Kr px 14 0.164770 1 Kr pz - + 16 1.202055 1 Kr py 13 -1.050071 1 Kr py + 10 -0.346514 1 Kr py 17 0.319141 1 Kr pz + 14 -0.278790 1 Kr pz 15 0.259177 1 Kr px + 12 -0.226407 1 Kr px + Vector 21 Occ=0.000000D+00 E= 2.799511D-01 - MO Center= 7.8D-11, 2.6D-11, -1.1D-10, r^2= 3.6D+00 + MO Center= -9.2D-13, -2.0D-12, 8.3D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.000091 1 Kr pz 14 -0.873642 1 Kr pz - 15 -0.743065 1 Kr px 12 0.649114 1 Kr px - 11 -0.288294 1 Kr pz 16 -0.248262 1 Kr py - 13 0.216873 1 Kr py 9 0.214202 1 Kr px - + 17 1.229162 1 Kr pz 14 -1.073750 1 Kr pz + 11 -0.354328 1 Kr pz 16 -0.304079 1 Kr py + 13 0.265632 1 Kr py + Vector 22 Occ=0.000000D+00 E= 2.799511D-01 - MO Center= -1.0D-10, -7.4D-11, -9.5D-11, r^2= 3.6D+00 + MO Center= -4.3D-11, 9.5D-12, -9.4D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.823725 1 Kr px 17 0.760397 1 Kr pz - 12 -0.719575 1 Kr px 14 -0.664254 1 Kr pz - 16 0.597692 1 Kr py 13 -0.522121 1 Kr py - 9 -0.237454 1 Kr px 11 -0.219198 1 Kr pz - 10 -0.172295 1 Kr py - + 15 1.239408 1 Kr px 12 -1.082700 1 Kr px + 9 -0.357282 1 Kr px 16 -0.276694 1 Kr py + 13 0.241709 1 Kr py + Vector 23 Occ=0.000000D+00 E= 4.655909D-01 - MO Center= 1.4D-13, 2.5D-13, -3.6D-13, r^2= 1.2D+00 + MO Center= -6.6D-15, -8.1D-14, -7.6D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.142914 1 Kr dxy 28 -0.934147 1 Kr dyz - 24 -0.488394 1 Kr dxx 29 0.474762 1 Kr dzz - 19 -0.257048 1 Kr dxy 22 0.210095 1 Kr dyz - + 28 1.742086 1 Kr dyz 22 -0.391806 1 Kr dyz + Vector 24 Occ=0.000000D+00 E= 4.655909D-01 - MO Center= -1.6D-14, 5.6D-15, -4.3D-13, r^2= 1.2D+00 + MO Center= 9.6D-14, -7.9D-14, -7.5D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.887509 1 Kr dyz 27 -0.805372 1 Kr dyy - 29 0.576696 1 Kr dzz 25 0.475873 1 Kr dxy - 24 0.228676 1 Kr dxx 22 -0.199606 1 Kr dyz - 26 -0.185623 1 Kr dxz 21 0.181133 1 Kr dyy - + 29 0.986346 1 Kr dzz 27 -0.522509 1 Kr dyy + 24 -0.463837 1 Kr dxx 26 -0.301622 1 Kr dxz + 25 0.230810 1 Kr dxy 23 -0.221835 1 Kr dzz + 28 -0.221912 1 Kr dyz + Vector 25 Occ=0.000000D+00 E= 4.655909D-01 - MO Center= -2.5D-13, -1.9D-13, -2.5D-13, r^2= 1.2D+00 + MO Center= -1.0D-13, -2.7D-13, 8.1D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.206727 1 Kr dxz 28 0.685458 1 Kr dyz - 24 -0.591276 1 Kr dxx 29 0.363535 1 Kr dzz - 25 -0.349669 1 Kr dxy 20 -0.271400 1 Kr dxz - 27 0.227741 1 Kr dyy 22 -0.154164 1 Kr dyz - + 25 1.647688 1 Kr dxy 26 -0.542276 1 Kr dxz + 19 -0.370575 1 Kr dxy 29 -0.179344 1 Kr dzz + Vector 26 Occ=0.000000D+00 E= 4.655909D-01 - MO Center= -2.9D-13, -1.2D-13, -4.2D-13, r^2= 1.2D+00 + MO Center= 3.2D-15, 1.0D-13, 2.3D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.153404 1 Kr dxz 28 -0.782868 1 Kr dyz - 24 0.556344 1 Kr dxx 27 -0.503582 1 Kr dyy - 20 -0.259408 1 Kr dxz 25 -0.201383 1 Kr dxy - 22 0.176072 1 Kr dyz - + 26 1.547918 1 Kr dxz 25 0.575230 1 Kr dxy + 20 -0.348136 1 Kr dxz 27 -0.334031 1 Kr dyy + 24 0.245443 1 Kr dxx 28 -0.171167 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 4.655909D-01 - MO Center= 2.0D-13, 2.2D-13, -4.3D-13, r^2= 1.2D+00 + MO Center= -1.3D-13, -9.3D-14, -1.2D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.191655 1 Kr dxy 28 0.610357 1 Kr dyz - 29 -0.587883 1 Kr dzz 26 0.534903 1 Kr dxz - 24 0.297619 1 Kr dxx 27 0.290264 1 Kr dyy - 19 -0.268011 1 Kr dxy - + 24 0.872319 1 Kr dxx 27 -0.788441 1 Kr dyy + 26 -0.566967 1 Kr dxz 18 -0.196190 1 Kr dxx + 21 0.177325 1 Kr dyy + Vector 28 Occ=0.000000D+00 E= 1.733520D+00 - MO Center= 7.2D-14, 7.2D-14, -4.4D-14, r^2= 1.8D+00 + MO Center= 7.1D-14, -4.2D-14, 7.9D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.125854 1 Kr s 24 -1.990927 1 Kr dxx 27 -1.990927 1 Kr dyy 29 -1.990927 1 Kr dzz 3 -0.950862 1 Kr s 4 -0.462553 1 Kr s 2 -0.155279 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.148813D+00 + MO Center= -1.1D-14, 5.2D-14, 4.5D-14, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.718782 1 Kr pz 10 0.701035 1 Kr py + 9 -0.424338 1 Kr px 8 -0.296396 1 Kr pz + 7 -0.289078 1 Kr py 6 0.174979 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.148813D+00 + MO Center= 1.3D-14, 5.0D-15, -3.4D-14, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.002932 1 Kr px 6 -0.413568 1 Kr px + 10 0.332612 1 Kr py 11 0.267688 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.091402D+00 + MO Center= 2.7D-14, -3.9D-14, -2.8D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.387667 1 Kr dyz 19 -0.839430 1 Kr dxy + 23 -0.315525 1 Kr dzz 18 0.247111 1 Kr dxx + + Vector 11 Occ=1.000000D+00 E=-3.091402D+00 + MO Center= -3.8D-14, 5.9D-14, -1.3D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.882821 1 Kr dxy 22 0.806430 1 Kr dyz + 21 -0.658650 1 Kr dyy 23 0.544116 1 Kr dzz + 20 -0.212570 1 Kr dxz + + Vector 12 Occ=1.000000D+00 E=-3.091402D+00 + MO Center= 5.3D-14, -5.0D-16, 6.4D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.036377 1 Kr dxz 19 -0.888292 1 Kr dxy + 23 0.570196 1 Kr dzz 21 -0.431929 1 Kr dyy + 22 -0.190106 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.091402D+00 + MO Center= 4.3D-14, 2.0D-14, 2.3D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.296383 1 Kr dxz 19 0.746331 1 Kr dxy + 23 -0.445767 1 Kr dzz 18 0.394250 1 Kr dxx + + Vector 14 Occ=1.000000D+00 E=-3.091402D+00 + MO Center= -2.7D-14, 4.3D-15, -1.4D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.859203 1 Kr dxx 21 -0.599371 1 Kr dyy + 22 -0.582340 1 Kr dyz 20 -0.401236 1 Kr dxz + 19 -0.361665 1 Kr dxy 23 -0.259832 1 Kr dzz + + Vector 15 Occ=1.000000D+00 E=-8.092474D-01 + MO Center= -3.8D-13, -6.1D-13, 1.3D-12, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.673600 1 Kr s 3 0.494391 1 Kr s + 5 -0.469028 1 Kr s 2 0.173381 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.331592D-01 + MO Center= -8.8D-13, -5.8D-13, -3.0D-13, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.715666 1 Kr pz 12 0.438130 1 Kr px + 11 0.334985 1 Kr pz 13 0.258802 1 Kr py + 17 0.223831 1 Kr pz 9 0.205077 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.331592D-01 + MO Center= 3.9D-13, 1.1D-12, 1.7D-13, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.782148 1 Kr py 14 -0.371808 1 Kr pz + 10 0.366103 1 Kr py 16 0.244624 1 Kr py + 11 -0.174034 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.331592D-01 + MO Center= 4.6D-14, -5.2D-13, 6.9D-14, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.747020 1 Kr px 9 0.349661 1 Kr px + 14 -0.347412 1 Kr pz 13 -0.303943 1 Kr py + 15 0.233637 1 Kr px 11 -0.162614 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 2.743921D-01 + MO Center= 7.9D-12, -1.6D-11, 6.3D-11, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.432109 1 Kr s 4 1.917379 1 Kr s + 24 -0.652178 1 Kr dxx 27 -0.652178 1 Kr dyy + 29 -0.652178 1 Kr dzz 3 -0.289975 1 Kr s + 2 0.198361 1 Kr s + + Vector 20 Occ=0.000000D+00 E= 2.799511D-01 + MO Center= -1.2D-11, -1.5D-11, -1.0D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.875820 1 Kr py 13 -0.765083 1 Kr py + 15 0.711960 1 Kr px 12 -0.621941 1 Kr px + 17 0.583107 1 Kr pz 14 -0.509381 1 Kr pz + 10 -0.252471 1 Kr py 9 -0.205235 1 Kr px + 11 -0.168091 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 2.799511D-01 + MO Center= -3.5D-12, 3.6D-11, -5.0D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.028652 1 Kr pz 14 -0.898592 1 Kr pz + 16 -0.742200 1 Kr py 13 0.648358 1 Kr py + 11 -0.296528 1 Kr pz 10 0.213953 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.799511D-01 + MO Center= 8.0D-12, -3.9D-12, -3.6D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.049809 1 Kr px 12 -0.917074 1 Kr px + 16 -0.544095 1 Kr py 13 0.475301 1 Kr py + 17 -0.464566 1 Kr pz 14 0.405828 1 Kr pz + 9 -0.302627 1 Kr px 10 0.156845 1 Kr py + + Vector 23 Occ=0.000000D+00 E= 4.655909D-01 + MO Center= -9.2D-14, 1.8D-13, -3.2D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.650946 1 Kr dyz 25 0.498769 1 Kr dxy + 22 -0.371308 1 Kr dyz 27 0.185568 1 Kr dyy + 29 -0.183069 1 Kr dzz + + Vector 24 Occ=0.000000D+00 E= 4.655909D-01 + MO Center= 3.3D-13, 7.1D-14, 3.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.893693 1 Kr dxz 24 0.837708 1 Kr dxx + 25 0.450950 1 Kr dxy 27 -0.429291 1 Kr dyy + 29 -0.408417 1 Kr dzz 20 -0.200997 1 Kr dxz + 18 -0.188406 1 Kr dxx + + Vector 25 Occ=0.000000D+00 E= 4.655909D-01 + MO Center= -3.3D-14, 5.4D-15, -2.1D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.854309 1 Kr dxz 29 0.834590 1 Kr dzz + 27 -0.568446 1 Kr dyy 28 0.408443 1 Kr dyz + 24 -0.266143 1 Kr dxx 25 -0.194669 1 Kr dxy + 20 -0.192139 1 Kr dxz 23 -0.187704 1 Kr dzz + + Vector 26 Occ=0.000000D+00 E= 4.655909D-01 + MO Center= 1.7D-13, 2.0D-13, -2.6D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 -1.064168 1 Kr dxz 25 0.994308 1 Kr dxy + 27 -0.560085 1 Kr dyy 29 0.372681 1 Kr dzz + 20 0.239338 1 Kr dxz 19 -0.223626 1 Kr dxy + 24 0.187405 1 Kr dxx + + Vector 27 Occ=0.000000D+00 E= 4.655909D-01 + MO Center= 1.6D-13, -1.0D-13, -1.0D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.279414 1 Kr dxy 26 0.670313 1 Kr dxz + 24 -0.480427 1 Kr dxx 28 -0.442987 1 Kr dyz + 27 0.427752 1 Kr dyy 19 -0.287748 1 Kr dxy + 20 -0.150758 1 Kr dxz + + Vector 28 Occ=0.000000D+00 E= 1.733520D+00 + MO Center= 1.0D-13, 5.0D-14, -5.9D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.125854 1 Kr s 24 -1.990927 1 Kr dxx + 27 -1.990927 1 Kr dyy 29 -1.990927 1 Kr dzz + 3 -0.950862 1 Kr s 4 -0.462553 1 Kr s + 2 -0.155279 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.1s wall: 5.1s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 4 6 7 7 8 12 + overlap 1.000 1.000 0.688 0.885 0.726 1.000 0.662 0.726 0.915 0.725 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 14 10 13 15 16 17 18 19 20 + overlap 0.656 0.716 0.674 0.721 1.000 0.705 0.754 0.911 1.000 0.882 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 25 26 24 27 28 29 + overlap 0.919 0.889 0.899 0.672 0.622 0.733 0.654 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.45E-4 2.47E-4 2.48E-4 4.96E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.17E-2 6.30E-2 6.43E-2 6.43E-2 6.43E-2 6.43E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.41 0.42 0.42 0.42 0.42 0.42 8.45E-2 0.0 0.0 0.0 +dft:xcrho 45 50 55 7.40E-2 7.67E-2 7.90E-2 7.69E-2 7.98E-2 8.41E-2 1.53E-3 0.0 0.0 0.0 +dft:tabcd 45 50 55 0.11 0.11 0.11 0.11 0.11 0.12 2.13E-3 0.0 0.0 0.0 +dft:ebf 45 50 55 3.30E-2 3.72E-2 4.20E-2 3.43E-2 3.53E-2 3.72E-2 6.76E-4 0.0 0.0 0.0 +dft:excf 45 50 55 4.20E-2 4.27E-2 4.40E-2 3.93E-2 4.13E-2 4.41E-2 8.01E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 1.55E-3 1.56E-3 1.56E-3 1.42E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.96E-5 4.04E-5 4.27E-5 8.54E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.20E-3 1.20E-3 1.20E-3 1.20E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 4.01E-3 4.01E-3 4.01E-3 8.03E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.42 0.42 0.42 0.42 0.42 0.42 8.47E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 3.06E-3 3.13E-3 3.16E-3 4.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.00E-3 8.00E-3 7.88E-3 7.90E-3 7.91E-3 7.91E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.49 0.50 0.50 0.51 0.51 0.51 0.51 0.0 0.0 0.0 +dft:total 1 1 1 0.51 0.51 0.52 0.52 0.52 0.52 0.52 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.63D-04s + + + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F T T F 0.000000 1.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F T 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 T T F F F 1.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -29428,12 +50518,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH Method XC Functional + HCTH Exchange Functional 1.000 + HCTH Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -29445,7 +50536,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -29460,7 +50551,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -29469,17 +50560,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -29488,212 +50574,523 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 47.7 + Time prior to 1st pass: 47.7 - Time after variat. SCF: 491.4 - Time prior to 1st pass: 491.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2754.8955377364 -2.75D+03 1.22D-02 1.14D+00 492.4 - d= 0,ls=0.0,diis 2 -2754.8992519619 -3.71D-03 7.79D-03 7.40D-03 493.3 - d= 0,ls=0.0,diis 3 -2754.8997608826 -5.09D-04 3.24D-03 4.95D-03 494.3 - d= 0,ls=0.0,diis 4 -2754.9004767598 -7.16D-04 8.38D-05 2.15D-06 495.2 - d= 0,ls=0.0,diis 5 -2754.9004771681 -4.08D-07 9.68D-07 2.59D-10 496.2 + d= 0,ls=0.0,diis 1 -2754.8955373556 -2.75D+03 6.12D-03 2.86D-01 47.8 + 6.12D-03 2.86D-01 + d= 0,ls=0.0,diis 2 -2754.8992516005 -3.71D-03 3.90D-03 1.85D-03 47.9 + 3.90D-03 1.85D-03 + d= 0,ls=0.0,diis 3 -2754.8997609021 -5.09D-04 1.62D-03 1.24D-03 48.0 + 1.62D-03 1.24D-03 + d= 0,ls=0.0,diis 4 -2754.9004767589 -7.16D-04 4.19D-05 5.36D-07 48.1 + 4.19D-05 5.36D-07 + d= 0,ls=0.0,diis 5 -2754.9004771670 -4.08D-07 4.83D-07 6.45D-11 48.2 + 4.83D-07 6.45D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2754.900477168144 - One electron energy = -3829.091089963386 - Coulomb energy = 1171.289434632570 - Exchange-Corr. energy = -97.098821837327 + Total DFT energy = -2754.900477166964 + One electron energy = -3829.091089435758 + Coulomb energy = 1171.289434081997 + Exchange-Corr. energy = -97.098821813202 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999988356 - Total iterative time = 4.8s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.223858D+00 - MO Center= -4.9D-17, 7.5D-18, 1.3D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.223858D+00 + MO Center= 3.8D-17, 4.8D-17, 1.8D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.024072 1 Kr py 7 -0.421711 1 Kr py - 9 0.313443 1 Kr px 11 -0.212916 1 Kr pz - - Vector 9 Occ=2.000000D+00 E=-7.223858D+00 - MO Center= 4.7D-16, 1.9D-17, 7.8D-17, r^2= 9.7D-02 + 11 1.067181 1 Kr pz 8 -0.439463 1 Kr pz + 9 0.223802 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.223858D+00 + MO Center= 1.5D-18, 1.1D-16, -2.4D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.032865 1 Kr px 6 -0.425332 1 Kr px - 10 -0.338111 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.177492D+00 - MO Center= -4.3D-17, 4.7D-17, -2.6D-17, r^2= 1.1D-01 + 9 1.047247 1 Kr px 6 -0.431254 1 Kr px + 11 -0.230760 1 Kr pz 10 0.205732 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.177492D+00 + MO Center= 2.9D-17, -5.2D-17, 6.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.497352 1 Kr dxy 20 -0.841423 1 Kr dxz - - Vector 11 Occ=2.000000D+00 E=-3.177492D+00 - MO Center= 6.2D-17, -6.5D-18, -7.7D-17, r^2= 1.1D-01 + 18 0.895607 1 Kr dxx 23 -0.645860 1 Kr dzz + 22 0.569892 1 Kr dyz 21 -0.249747 1 Kr dyy + 20 -0.214358 1 Kr dxz 19 0.183519 1 Kr dxy + + Vector 11 Occ=1.000000D+00 E=-3.177492D+00 + MO Center= -6.5D-18, 6.1D-17, 2.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.472927 1 Kr dxz 19 0.794457 1 Kr dxy - 22 0.408095 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.177492D+00 - MO Center= -4.2D-17, 2.8D-16, -3.6D-17, r^2= 1.1D-01 + 22 1.003300 1 Kr dyz 23 0.704443 1 Kr dzz + 21 -0.666891 1 Kr dyy 20 -0.261513 1 Kr dxz + + Vector 12 Occ=1.000000D+00 E=-3.177492D+00 + MO Center= 6.8D-17, -1.2D-16, 4.1D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.668135 1 Kr dyz 19 -0.304682 1 Kr dxy - 20 -0.298592 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.177492D+00 - MO Center= 2.9D-18, -1.8D-16, -1.4D-16, r^2= 1.1D-01 + 22 1.167534 1 Kr dyz 21 0.693920 1 Kr dyy + 18 -0.427434 1 Kr dxx 20 -0.303328 1 Kr dxz + 23 -0.266486 1 Kr dzz 19 0.204993 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.177492D+00 + MO Center= 2.6D-17, 4.9D-18, 2.5D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.990919 1 Kr dyy 23 -0.567941 1 Kr dzz - 18 -0.422977 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.177492D+00 - MO Center= -6.1D-17, -9.6D-18, 4.8D-17, r^2= 1.1D-01 + 20 1.461183 1 Kr dxz 19 -0.741981 1 Kr dxy + 22 0.521753 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.177492D+00 + MO Center= 5.4D-17, 4.6D-17, 2.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.899174 1 Kr dxx 23 -0.816133 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-8.187307D-01 - MO Center= -7.6D-17, 6.2D-17, -4.9D-16, r^2= 8.2D-01 + 19 1.527596 1 Kr dxy 20 0.791357 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-8.187307D-01 + MO Center= -1.2D-15, -5.5D-16, -2.8D-16, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.687333 1 Kr s 3 0.476365 1 Kr s 5 -0.434733 1 Kr s 2 0.174675 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.424742D-01 - MO Center= -1.6D-16, 4.9D-16, -5.1D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.424742D-01 + MO Center= -1.2D-15, 5.8D-16, 5.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.893067 1 Kr px 9 0.412778 1 Kr px - 15 0.255773 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-3.424742D-01 - MO Center= 1.6D-16, 1.1D-16, -5.9D-17, r^2= 1.2D+00 + 14 0.868314 1 Kr pz 11 0.401337 1 Kr pz + 17 0.248684 1 Kr pz 13 0.213249 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-3.424742D-01 + MO Center= -1.2D-15, -1.1D-15, 5.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.880416 1 Kr py 10 0.406931 1 Kr py - 16 0.252150 1 Kr py 14 0.150134 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-3.424742D-01 - MO Center= 1.5D-15, 3.5D-17, 1.6D-15, r^2= 1.2D+00 + 12 0.851533 1 Kr px 9 0.393581 1 Kr px + 13 0.261874 1 Kr py 15 0.243878 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-3.424742D-01 + MO Center= -1.5D-15, 1.4D-15, -8.2D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.881512 1 Kr pz 11 0.407437 1 Kr pz - 17 0.252464 1 Kr pz - + 13 0.827984 1 Kr py 10 0.382697 1 Kr py + 12 -0.272647 1 Kr px 16 0.237134 1 Kr py + 14 -0.199290 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 2.713523D-01 - MO Center= -5.1D-16, -1.2D-17, -8.9D-15, r^2= 3.6D+00 + MO Center= 4.5D-14, 6.5D-15, -3.3D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.270258 1 Kr pz 14 -1.093401 1 Kr pz - 11 -0.356808 1 Kr pz - + 15 1.019484 1 Kr px 12 -0.877542 1 Kr px + 17 -0.745811 1 Kr pz 14 0.641972 1 Kr pz + 9 -0.286367 1 Kr px 11 0.209494 1 Kr pz + 16 0.167957 1 Kr py + Vector 20 Occ=0.000000D+00 E= 2.713523D-01 - MO Center= 2.3D-14, -1.3D-15, -1.8D-15, r^2= 3.6D+00 + MO Center= -3.1D-14, -1.9D-14, -4.9D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.267663 1 Kr px 12 -1.091167 1 Kr px - 9 -0.356079 1 Kr px - + 17 1.007271 1 Kr pz 14 -0.867029 1 Kr pz + 15 0.671267 1 Kr px 12 -0.577807 1 Kr px + 16 0.398245 1 Kr py 13 -0.342797 1 Kr py + 11 -0.282936 1 Kr pz 9 -0.188555 1 Kr px + Vector 21 Occ=0.000000D+00 E= 2.713523D-01 - MO Center= -5.2D-16, -1.2D-14, 3.4D-16, r^2= 3.6D+00 + MO Center= 1.7D-14, -5.3D-14, 9.8D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.271110 1 Kr py 13 -1.094134 1 Kr py - 10 -0.357047 1 Kr py - + 16 1.198742 1 Kr py 13 -1.031842 1 Kr py + 15 -0.365849 1 Kr px 10 -0.336720 1 Kr py + 12 0.314912 1 Kr px 17 -0.230137 1 Kr pz + 14 0.198096 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 2.793500D-01 - MO Center= -2.2D-14, 1.4D-14, 1.1D-14, r^2= 2.7D+00 + MO Center= -2.7D-14, 6.3D-14, 7.2D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.493045 1 Kr s 4 1.905358 1 Kr s 24 -0.680386 1 Kr dxx 27 -0.680386 1 Kr dyy 29 -0.680386 1 Kr dzz 3 -0.304016 1 Kr s 2 0.194089 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.560450D-01 - MO Center= -1.9D-15, -3.3D-16, 8.7D-16, r^2= 1.2D+00 + MO Center= 6.3D-16, 3.1D-16, 8.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.683832 1 Kr dxz 25 -0.507824 1 Kr dxy - 20 -0.370445 1 Kr dxz - + 24 1.007550 1 Kr dxx 27 -0.552329 1 Kr dyy + 29 -0.455220 1 Kr dzz 18 -0.221662 1 Kr dxx + 25 0.197053 1 Kr dxy + Vector 24 Occ=0.000000D+00 E= 4.560450D-01 - MO Center= -4.8D-16, 1.9D-16, -7.8D-16, r^2= 1.2D+00 + MO Center= -1.0D-17, -1.5D-16, -1.2D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.616438 1 Kr dxy 26 0.467871 1 Kr dxz - 28 0.449806 1 Kr dyz 19 -0.355618 1 Kr dxy - 24 0.161921 1 Kr dxx - + 29 -0.905310 1 Kr dzz 27 0.855326 1 Kr dyy + 23 0.199169 1 Kr dzz 21 -0.188173 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 4.560450D-01 - MO Center= -7.6D-19, -1.1D-15, 3.8D-16, r^2= 1.2D+00 + MO Center= -8.8D-16, 8.6D-16, 1.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.682329 1 Kr dyz 22 -0.370114 1 Kr dyz - 25 -0.370208 1 Kr dxy 29 0.184908 1 Kr dzz - 24 -0.179677 1 Kr dxx - + 25 1.535179 1 Kr dxy 28 -0.728487 1 Kr dyz + 26 0.403735 1 Kr dxz 19 -0.337741 1 Kr dxy + 22 0.160268 1 Kr dyz + Vector 26 Occ=0.000000D+00 E= 4.560450D-01 - MO Center= 5.6D-17, -8.0D-17, -1.4D-15, r^2= 1.2D+00 + MO Center= 7.5D-17, 2.6D-17, 1.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.917732 1 Kr dzz 27 -0.820265 1 Kr dyy - 23 -0.201902 1 Kr dzz 28 -0.195459 1 Kr dyz - 21 0.180459 1 Kr dyy 25 0.163298 1 Kr dxy - + 28 1.600003 1 Kr dyz 25 0.733113 1 Kr dxy + 22 -0.352002 1 Kr dyz 19 -0.161286 1 Kr dxy + Vector 27 Occ=0.000000D+00 E= 4.560450D-01 - MO Center= 2.8D-16, -2.6D-16, 2.6D-16, r^2= 1.2D+00 + MO Center= 8.8D-16, 2.2D-17, 2.9D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.983433 1 Kr dxx 27 -0.596874 1 Kr dyy - 29 -0.386559 1 Kr dzz 25 -0.286302 1 Kr dxy - 18 -0.216356 1 Kr dxx 28 0.212539 1 Kr dyz - 26 -0.208930 1 Kr dxz - + 26 1.713639 1 Kr dxz 25 -0.418870 1 Kr dxy + 20 -0.377002 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.727600D+00 - MO Center= -2.6D-16, 1.9D-16, -1.3D-16, r^2= 1.7D+00 + MO Center= -4.6D-16, 1.6D-16, 1.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.078603 1 Kr s 24 -1.981408 1 Kr dxx 27 -1.981408 1 Kr dyy 29 -1.981408 1 Kr dzz 3 -0.948203 1 Kr s 4 -0.491070 1 Kr s 2 -0.157645 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.223858D+00 + MO Center= -9.1D-17, -1.3D-16, 2.3D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.887148 1 Kr pz 10 0.629070 1 Kr py + 8 -0.365326 1 Kr pz 7 -0.259050 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.223858D+00 + MO Center= 2.2D-16, -2.1D-17, -1.4D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.065130 1 Kr px 6 -0.438618 1 Kr px + 11 0.205619 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.177492D+00 + MO Center= -8.4D-17, 2.3D-16, -5.6D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.908463 1 Kr dxx 21 -0.791696 1 Kr dyy + 22 0.186771 1 Kr dyz + + Vector 11 Occ=1.000000D+00 E=-3.177492D+00 + MO Center= -3.1D-19, 7.0D-17, 2.9D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.866377 1 Kr dzz 22 -0.786866 1 Kr dyz + 21 -0.566260 1 Kr dyy 18 -0.300117 1 Kr dxx + + Vector 12 Occ=1.000000D+00 E=-3.177492D+00 + MO Center= 3.1D-17, -1.8D-17, -5.6D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.389928 1 Kr dyz 19 -0.622459 1 Kr dxy + 23 0.460683 1 Kr dzz 18 -0.264550 1 Kr dxx + 21 -0.196133 1 Kr dyy + + Vector 13 Occ=1.000000D+00 E=-3.177492D+00 + MO Center= 6.6D-17, 1.1D-17, 2.8D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.567280 1 Kr dxy 22 0.617824 1 Kr dyz + 20 0.312610 1 Kr dxz + + Vector 14 Occ=1.000000D+00 E=-3.177492D+00 + MO Center= 2.5D-17, 1.0D-18, -2.4D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.688821 1 Kr dxz 19 -0.327962 1 Kr dxy + + Vector 15 Occ=1.000000D+00 E=-8.187307D-01 + MO Center= -2.2D-15, -1.7D-16, -5.2D-16, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.687333 1 Kr s 3 0.476365 1 Kr s + 5 -0.434733 1 Kr s 2 0.174675 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.424742D-01 + MO Center= 1.2D-15, 7.6D-16, -1.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.773643 1 Kr pz 13 0.403268 1 Kr py + 11 0.357580 1 Kr pz 17 0.221570 1 Kr pz + 12 -0.196120 1 Kr px 10 0.186391 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-3.424742D-01 + MO Center= 3.7D-16, 1.2D-15, 1.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.861934 1 Kr px 9 0.398388 1 Kr px + 15 0.246857 1 Kr px 14 0.235763 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.424742D-01 + MO Center= -4.3D-16, 7.2D-17, 4.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.797427 1 Kr py 14 -0.381449 1 Kr pz + 10 0.368573 1 Kr py 16 0.228382 1 Kr py + 11 -0.176307 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 2.713523D-01 + MO Center= 4.3D-14, -1.2D-14, 1.3D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.172063 1 Kr px 12 -1.008877 1 Kr px + 17 0.374304 1 Kr pz 16 -0.331598 1 Kr py + 9 -0.329226 1 Kr px 14 -0.322190 1 Kr pz + 13 0.285429 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 2.713523D-01 + MO Center= 1.6D-14, 3.1D-14, -2.2D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.965096 1 Kr py 13 -0.830726 1 Kr py + 17 -0.673807 1 Kr pz 14 0.579994 1 Kr pz + 15 0.488227 1 Kr px 12 -0.420251 1 Kr px + 10 -0.271090 1 Kr py 11 0.189269 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 2.713523D-01 + MO Center= -2.9D-15, 2.3D-14, 3.0D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.014727 1 Kr pz 14 -0.873447 1 Kr pz + 16 0.763168 1 Kr py 13 -0.656912 1 Kr py + 11 -0.285031 1 Kr pz 10 -0.214369 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.793500D-01 + MO Center= -5.4D-14, -4.1D-14, -2.1D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.493045 1 Kr s 4 1.905358 1 Kr s + 24 -0.680386 1 Kr dxx 27 -0.680386 1 Kr dyy + 29 -0.680386 1 Kr dzz 3 -0.304016 1 Kr s + 2 0.194089 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.560450D-01 + MO Center= -2.3D-16, -1.3D-15, -4.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.605815 1 Kr dyz 25 0.414213 1 Kr dxy + 22 -0.353281 1 Kr dyz 27 -0.315851 1 Kr dyy + 24 0.286010 1 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.560450D-01 + MO Center= 1.3D-15, -5.3D-16, -6.1D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.908393 1 Kr dxx 27 -0.652294 1 Kr dyy + 28 -0.565988 1 Kr dyz 26 0.404100 1 Kr dxz + 29 -0.256099 1 Kr dzz 18 -0.199847 1 Kr dxx + + Vector 25 Occ=0.000000D+00 E= 4.560450D-01 + MO Center= -2.2D-16, -2.0D-16, 6.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.978571 1 Kr dzz 27 -0.703477 1 Kr dyy + 24 -0.275095 1 Kr dxx 23 -0.215287 1 Kr dzz + 25 -0.174070 1 Kr dxy 28 -0.170795 1 Kr dyz + 21 0.154765 1 Kr dyy + + Vector 26 Occ=0.000000D+00 E= 4.560450D-01 + MO Center= 2.6D-16, -1.2D-16, -1.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.349392 1 Kr dxy 26 -1.050600 1 Kr dxz + 28 -0.418331 1 Kr dyz 19 -0.296867 1 Kr dxy + 20 0.231133 1 Kr dxz + + Vector 27 Occ=0.000000D+00 E= 4.560450D-01 + MO Center= -1.8D-15, -7.4D-16, -1.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.359193 1 Kr dxz 25 1.045665 1 Kr dxy + 20 -0.299024 1 Kr dxz 24 -0.232613 1 Kr dxx + 19 -0.230047 1 Kr dxy + + Vector 28 Occ=0.000000D+00 E= 1.727600D+00 + MO Center= -5.8D-16, -1.4D-16, -3.5D-19, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.078603 1 Kr s 24 -1.981408 1 Kr dxx + 27 -1.981408 1 Kr dyy 29 -1.981408 1 Kr dzz + 3 -0.948203 1 Kr s 4 -0.491070 1 Kr s + 2 -0.157645 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.4s wall: 5.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 0.754 0.935 0.757 1.000 0.761 0.806 0.874 0.765 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 11 14 13 15 16 17 18 20 21 + overlap 0.772 0.645 0.915 0.889 1.000 0.944 0.884 0.875 0.716 0.772 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 24 25 27 23 26 28 29 + overlap 0.698 1.000 0.924 0.968 0.750 0.932 0.766 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.41E-4 2.51E-4 2.56E-4 5.12E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.30E-2 6.40E-2 6.43E-2 6.43E-2 6.43E-2 6.43E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.50 0.50 0.51 0.51 0.51 0.51 0.10 0.0 0.0 0.0 +dft:xcrho 35 50 70 7.70E-2 7.97E-2 8.20E-2 7.68E-2 8.04E-2 8.27E-2 1.18E-3 0.0 0.0 0.0 +dft:tabcd 35 50 70 0.11 0.11 0.11 0.10 0.11 0.11 1.62E-3 0.0 0.0 0.0 +dft:ebf 35 50 70 3.40E-2 3.55E-2 3.80E-2 3.38E-2 3.56E-2 3.71E-2 5.31E-4 0.0 0.0 0.0 +dft:excf 35 50 70 0.12 0.13 0.13 0.12 0.13 0.13 1.91E-3 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 1.49E-3 1.49E-3 1.49E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.89E-5 4.05E-5 4.24E-5 8.49E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 1.21E-3 1.21E-3 1.21E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 4.04E-3 4.04E-3 4.04E-3 8.08E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.50 0.50 0.51 0.51 0.51 0.51 0.10 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.75E-3 2.00E-3 3.07E-3 3.15E-3 3.18E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.50E-3 7.00E-3 7.69E-3 7.70E-3 7.71E-3 7.71E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.58 0.58 0.59 0.59 0.59 0.59 0.59 0.0 0.0 0.0 +dft:total 1 1 1 0.59 0.60 0.60 0.61 0.61 0.61 0.61 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.63D-04s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F T 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F T T F 0.000000 1.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 T T F F F 1.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -29711,12 +51108,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.000 + HCTH120 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -29728,7 +51126,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -29743,7 +51141,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -29752,17 +51150,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH120 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -29771,209 +51164,530 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 48.3 + Time prior to 1st pass: 48.3 - Time after variat. SCF: 496.8 - Time prior to 1st pass: 496.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2754.8192382812 -2.75D+03 1.14D-02 1.23D+00 497.8 - d= 0,ls=0.0,diis 2 -2754.8230928259 -3.85D-03 7.37D-03 6.27D-03 498.8 - d= 0,ls=0.0,diis 3 -2754.8234613679 -3.69D-04 3.16D-03 4.63D-03 499.7 - d= 0,ls=0.0,diis 4 -2754.8241437542 -6.82D-04 8.18D-05 2.00D-06 500.7 - d= 0,ls=0.0,diis 5 -2754.8241441375 -3.83D-07 1.20D-06 4.16D-10 501.6 + d= 0,ls=0.0,diis 1 -2754.8192381203 -2.75D+03 5.71D-03 3.07D-01 48.4 + 5.71D-03 3.07D-01 + d= 0,ls=0.0,diis 2 -2754.8230926678 -3.85D-03 3.69D-03 1.57D-03 48.5 + 3.69D-03 1.57D-03 + d= 0,ls=0.0,diis 3 -2754.8234613750 -3.69D-04 1.58D-03 1.16D-03 48.6 + 1.58D-03 1.16D-03 + d= 0,ls=0.0,diis 4 -2754.8241437532 -6.82D-04 4.09D-05 5.00D-07 48.7 + 4.09D-05 5.00D-07 + d= 0,ls=0.0,diis 5 -2754.8241441364 -3.83D-07 6.00D-07 1.04D-10 48.8 + 6.00D-07 1.04D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2754.824144137525 - One electron energy = -3828.903133001847 - Coulomb energy = 1171.092620674980 - Exchange-Corr. energy = -97.013631810659 + Total DFT energy = -2754.824144136357 + One electron energy = -3828.903132735145 + Coulomb energy = 1171.092620398164 + Exchange-Corr. energy = -97.013631799375 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999988012 - Total iterative time = 4.8s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.228755D+00 - MO Center= -1.7D-17, -1.2D-16, 1.1D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.228755D+00 + MO Center= 1.8D-17, 6.4D-17, -1.3D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.040048 1 Kr pz 8 -0.428313 1 Kr pz - 10 0.261484 1 Kr py 9 -0.204889 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-7.228755D+00 - MO Center= 4.6D-16, 1.2D-17, 2.0D-16, r^2= 9.7D-02 + 11 0.708509 1 Kr pz 10 0.628036 1 Kr py + 9 0.543727 1 Kr px 8 -0.291778 1 Kr pz + 7 -0.258638 1 Kr py 6 -0.223918 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.228755D+00 + MO Center= 6.5D-17, 3.2D-16, -3.8D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.860858 1 Kr px 10 -0.591343 1 Kr py - 6 -0.354519 1 Kr px 11 0.318261 1 Kr pz - 7 0.243527 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.183079D+00 - MO Center= 2.0D-16, 2.3D-16, -3.1D-19, r^2= 1.1D-01 + 10 0.892365 1 Kr py 11 -0.470912 1 Kr pz + 9 -0.417107 1 Kr px 7 -0.367494 1 Kr py + 8 0.193931 1 Kr pz 6 0.171773 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.183079D+00 + MO Center= -2.3D-17, -2.5D-17, -3.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.717983 1 Kr dxy - - Vector 11 Occ=2.000000D+00 E=-3.183079D+00 - MO Center= 5.0D-17, -3.3D-17, -1.6D-16, r^2= 1.1D-01 + 18 0.993208 1 Kr dxx 23 -0.526983 1 Kr dzz + 21 -0.466224 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.183079D+00 + MO Center= -7.6D-18, -2.3D-17, 3.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.507463 1 Kr dxz 22 -0.829495 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.183079D+00 - MO Center= 3.4D-17, 4.9D-17, -2.2D-16, r^2= 1.1D-01 + 22 1.686428 1 Kr dyz 19 -0.306366 1 Kr dxy + 20 0.166703 1 Kr dxz + + Vector 12 Occ=1.000000D+00 E=-3.183079D+00 + MO Center= -7.6D-17, 9.6D-18, -1.4D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.506966 1 Kr dyz 20 0.830672 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.183079D+00 - MO Center= 1.2D-17, 1.0D-16, -2.2D-16, r^2= 1.1D-01 + 20 1.693424 1 Kr dxz 22 -0.203429 1 Kr dyz + 19 -0.180170 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.183079D+00 + MO Center= 4.4D-17, -1.9D-16, -1.2D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.892331 1 Kr dzz 21 0.825212 1 Kr dyy - - Vector 14 Occ=2.000000D+00 E=-3.183079D+00 - MO Center= -1.4D-16, 2.7D-17, 3.8D-17, r^2= 1.1D-01 + 21 0.861714 1 Kr dyy 23 -0.823668 1 Kr dzz + 19 -0.326982 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.183079D+00 + MO Center= 3.9D-19, -1.1D-17, -7.0D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.990749 1 Kr dxx 21 -0.554700 1 Kr dyy - 23 -0.436049 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-8.229439D-01 - MO Center= -2.6D-16, 4.5D-17, 4.1D-16, r^2= 8.2D-01 + 19 1.653008 1 Kr dxy 22 0.281341 1 Kr dyz + 20 0.237935 1 Kr dxz 23 -0.167985 1 Kr dzz + + Vector 15 Occ=1.000000D+00 E=-8.229439D-01 + MO Center= -2.6D-15, 3.2D-15, 3.7D-15, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.688720 1 Kr s 3 0.479808 1 Kr s 5 -0.441328 1 Kr s 2 0.174987 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.460861D-01 - MO Center= -3.6D-16, 1.1D-16, -1.8D-15, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.460861D-01 + MO Center= -1.5D-15, -4.7D-16, 5.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.853923 1 Kr py 10 0.395279 1 Kr py - 16 0.249054 1 Kr py 14 -0.247355 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-3.460861D-01 - MO Center= -2.1D-16, -8.8D-16, -5.8D-16, r^2= 1.2D+00 + 14 0.654250 1 Kr pz 13 0.488532 1 Kr py + 12 0.356541 1 Kr px 11 0.302851 1 Kr pz + 10 0.226141 1 Kr py 17 0.190817 1 Kr pz + 9 0.165042 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.460861D-01 + MO Center= -1.1D-15, 5.1D-16, 1.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.889027 1 Kr px 9 0.411529 1 Kr px - 15 0.259292 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-3.460861D-01 - MO Center= 3.5D-17, -3.5D-16, -4.5D-16, r^2= 1.2D+00 + 13 0.734576 1 Kr py 14 -0.494295 1 Kr pz + 10 0.340034 1 Kr py 11 -0.228808 1 Kr pz + 16 0.214245 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-3.460861D-01 + MO Center= 2.5D-15, 1.1D-15, -2.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.855788 1 Kr pz 11 0.396142 1 Kr pz - 17 0.249597 1 Kr pz 13 0.247902 1 Kr py - + 12 0.810437 1 Kr px 9 0.375150 1 Kr px + 14 -0.348508 1 Kr pz 15 0.236371 1 Kr px + 11 -0.161324 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 2.589238D-01 - MO Center= 3.1D-16, -8.4D-15, 1.3D-17, r^2= 3.6D+00 + MO Center= -3.2D-15, 1.3D-14, -6.8D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.273154 1 Kr py 13 -1.099182 1 Kr py - 10 -0.359193 1 Kr py - + 16 1.111620 1 Kr py 13 -0.959721 1 Kr py + 17 -0.554251 1 Kr pz 14 0.478514 1 Kr pz + 10 -0.313619 1 Kr py 15 -0.281000 1 Kr px + 12 0.242602 1 Kr px 11 0.156370 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 2.589238D-01 - MO Center= 1.7D-14, 1.8D-15, -9.5D-14, r^2= 3.6D+00 + MO Center= -8.9D-14, 3.0D-14, 1.1D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.251934 1 Kr pz 14 -1.080861 1 Kr pz - 11 -0.353206 1 Kr pz 15 -0.232136 1 Kr px - 12 0.200415 1 Kr px - + 17 0.951631 1 Kr pz 14 -0.821594 1 Kr pz + 15 -0.801455 1 Kr px 12 0.691939 1 Kr px + 16 0.271886 1 Kr py 11 -0.268482 1 Kr pz + 13 -0.234734 1 Kr py 9 0.226113 1 Kr px + Vector 21 Occ=0.000000D+00 E= 2.589238D-01 - MO Center= 3.9D-14, 2.0D-16, 7.0D-15, r^2= 3.6D+00 + MO Center= 2.7D-14, 1.6D-14, 1.8D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.251997 1 Kr px 12 -1.080916 1 Kr px - 9 -0.353224 1 Kr px 17 0.232496 1 Kr pz - 14 -0.200726 1 Kr pz - + 15 0.948979 1 Kr px 12 -0.819305 1 Kr px + 17 0.639577 1 Kr pz 16 0.558778 1 Kr py + 14 -0.552181 1 Kr pz 13 -0.482423 1 Kr py + 9 -0.267734 1 Kr px 11 -0.180443 1 Kr pz + 10 -0.157647 1 Kr py + Vector 22 Occ=0.000000D+00 E= 2.700905D-01 - MO Center= -5.6D-14, 5.8D-15, 8.7D-14, r^2= 2.7D+00 + MO Center= 6.5D-14, -6.0D-14, -1.2D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.501145 1 Kr s 4 1.903712 1 Kr s 24 -0.684303 1 Kr dxx 27 -0.684303 1 Kr dyy 29 -0.684303 1 Kr dzz 3 -0.304082 1 Kr s 2 0.193538 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.547540D-01 - MO Center= -1.3D-17, 4.4D-16, 3.9D-17, r^2= 1.2D+00 + MO Center= 1.5D-15, -4.2D-16, -1.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.883585 1 Kr dyy 29 -0.876868 1 Kr dzz - 21 -0.194492 1 Kr dyy 23 0.193014 1 Kr dzz - + 24 0.990601 1 Kr dxx 27 -0.696587 1 Kr dyy + 29 -0.294015 1 Kr dzz 18 -0.218048 1 Kr dxx + 21 0.153331 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 4.547540D-01 - MO Center= -5.9D-16, 5.3D-17, 4.4D-16, r^2= 1.2D+00 + MO Center= 4.0D-16, -3.5D-16, -2.5D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.725164 1 Kr dxz 20 -0.379738 1 Kr dxz - 28 0.226170 1 Kr dyz 24 -0.171006 1 Kr dxx - + 29 0.970005 1 Kr dzz 27 -0.737891 1 Kr dyy + 24 -0.232114 1 Kr dxx 23 -0.213514 1 Kr dzz + 21 0.162422 1 Kr dyy 25 0.153526 1 Kr dxy + Vector 25 Occ=0.000000D+00 E= 4.547540D-01 - MO Center= -1.4D-17, -3.7D-16, 4.3D-17, r^2= 1.2D+00 + MO Center= 5.3D-18, -7.5D-16, 1.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.998828 1 Kr dxx 27 -0.502775 1 Kr dyy - 29 -0.496053 1 Kr dzz 26 0.273649 1 Kr dxz - 18 -0.219859 1 Kr dxx 28 0.166332 1 Kr dyz - + 25 1.524320 1 Kr dxy 28 0.782459 1 Kr dyz + 26 -0.383426 1 Kr dxz 19 -0.335529 1 Kr dxy + 22 -0.172232 1 Kr dyz + Vector 26 Occ=0.000000D+00 E= 4.547540D-01 - MO Center= -5.9D-16, -5.9D-16, 1.2D-15, r^2= 1.2D+00 + MO Center= 2.6D-16, -9.9D-16, -1.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.604023 1 Kr dyz 25 -0.660806 1 Kr dxy - 22 -0.353072 1 Kr dyz 26 -0.248556 1 Kr dxz - + 28 1.568943 1 Kr dyz 25 -0.705085 1 Kr dxy + 26 0.387501 1 Kr dxz 22 -0.345351 1 Kr dyz + 19 0.155201 1 Kr dxy + Vector 27 Occ=0.000000D+00 E= 4.547540D-01 - MO Center= 9.3D-16, 1.5D-15, 3.0D-16, r^2= 1.2D+00 + MO Center= 3.0D-16, -5.0D-16, -1.5D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.629472 1 Kr dxy 28 0.671783 1 Kr dyz - 19 -0.358674 1 Kr dxy - + 26 1.674343 1 Kr dxz 25 0.521670 1 Kr dxy + 20 -0.368551 1 Kr dxz 28 -0.183429 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 1.718162D+00 - MO Center= -2.7D-16, 1.9D-16, 1.9D-16, r^2= 1.7D+00 + MO Center= -4.1D-17, 4.8D-17, 8.8D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.071273 1 Kr s 24 -1.980199 1 Kr dxx 27 -1.980199 1 Kr dyy 29 -1.980199 1 Kr dzz 3 -0.946316 1 Kr s 4 -0.493384 1 Kr s 2 -0.157834 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.228755D+00 + MO Center= 5.0D-17, 3.4D-17, 2.4D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.058310 1 Kr pz 8 -0.435833 1 Kr pz + 10 -0.251163 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.228755D+00 + MO Center= -5.9D-17, 1.4D-16, 1.5D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.911791 1 Kr px 10 -0.597539 1 Kr py + 6 -0.375494 1 Kr px 7 0.246079 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.183079D+00 + MO Center= 3.6D-17, -1.4D-17, -1.4D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.982890 1 Kr dxx 23 -0.609295 1 Kr dzz + 21 -0.373595 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.183079D+00 + MO Center= 3.5D-17, -7.7D-17, -6.0D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.225349 1 Kr dyz 21 -0.605349 1 Kr dyy + 23 0.496749 1 Kr dzz 20 -0.344383 1 Kr dxz + 19 0.312102 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.183079D+00 + MO Center= 8.4D-18, -1.0D-16, -9.2D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.947894 1 Kr dyz 21 0.685818 1 Kr dyy + 20 -0.603181 1 Kr dxz 23 -0.590762 1 Kr dzz + 19 0.219991 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.183079D+00 + MO Center= 7.8D-18, -4.6D-17, -7.4D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.451202 1 Kr dxz 19 0.790604 1 Kr dxy + 22 0.419223 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.183079D+00 + MO Center= 1.6D-16, -4.9D-17, -4.2D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.481767 1 Kr dxy 22 -0.620801 1 Kr dyz + 20 -0.610510 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-8.229439D-01 + MO Center= -1.5D-15, 1.8D-15, 3.0D-15, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.688720 1 Kr s 3 0.479808 1 Kr s + 5 -0.441328 1 Kr s 2 0.174987 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.460861D-01 + MO Center= -1.6D-17, 2.2D-16, -9.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.786582 1 Kr pz 13 0.372934 1 Kr py + 11 0.364107 1 Kr pz 17 0.229413 1 Kr pz + 12 -0.189832 1 Kr px 10 0.172630 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-3.460861D-01 + MO Center= -1.7D-15, 1.8D-15, 2.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.610091 1 Kr py 12 -0.502980 1 Kr px + 14 -0.410644 1 Kr pz 10 0.282410 1 Kr py + 9 -0.232828 1 Kr px 11 -0.190086 1 Kr pz + 16 0.177938 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-3.460861D-01 + MO Center= 1.2D-15, 2.6D-15, 6.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.710495 1 Kr px 13 0.531543 1 Kr py + 9 0.328887 1 Kr px 10 0.246050 1 Kr py + 15 0.207222 1 Kr px 16 0.155029 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.589238D-01 + MO Center= 6.6D-15, 5.4D-14, -2.0D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.193514 1 Kr py 13 -1.030424 1 Kr py + 17 -0.425729 1 Kr pz 14 0.367555 1 Kr pz + 10 -0.336724 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 2.589238D-01 + MO Center= -2.5D-15, -5.8D-16, -1.5D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.196813 1 Kr px 12 -1.033273 1 Kr px + 17 0.434430 1 Kr pz 14 -0.375067 1 Kr pz + 9 -0.337655 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.589238D-01 + MO Center= -4.0D-14, 4.3D-14, 1.1D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.118874 1 Kr pz 14 -0.965984 1 Kr pz + 16 0.443414 1 Kr py 15 -0.416364 1 Kr px + 13 -0.382823 1 Kr py 12 0.359469 1 Kr px + 11 -0.315666 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 2.700905D-01 + MO Center= 3.7D-14, -9.9D-14, -8.7D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.501145 1 Kr s 4 1.903712 1 Kr s + 24 -0.684303 1 Kr dxx 27 -0.684303 1 Kr dyy + 29 -0.684303 1 Kr dzz 3 -0.304082 1 Kr s + 2 0.193538 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.547540D-01 + MO Center= 1.8D-16, -7.6D-16, -1.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.016310 1 Kr dyy 24 -0.551329 1 Kr dxx + 29 -0.464981 1 Kr dzz 21 -0.223707 1 Kr dyy + + Vector 24 Occ=0.000000D+00 E= 4.547540D-01 + MO Center= 6.4D-17, -4.2D-17, -7.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.902678 1 Kr dzz 24 0.855920 1 Kr dxx + 23 0.198695 1 Kr dzz 18 -0.188402 1 Kr dxx + + Vector 25 Occ=0.000000D+00 E= 4.547540D-01 + MO Center= 4.9D-16, -1.6D-15, -1.4D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.556058 1 Kr dyz 26 -0.798052 1 Kr dxz + 22 -0.342515 1 Kr dyz 25 0.222396 1 Kr dxy + 20 0.175665 1 Kr dxz + + Vector 26 Occ=0.000000D+00 E= 4.547540D-01 + MO Center= 5.3D-16, -1.1D-15, 1.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.263733 1 Kr dxy 26 -1.014164 1 Kr dxz + 28 -0.697932 1 Kr dyz 19 -0.278169 1 Kr dxy + 20 0.223235 1 Kr dxz 22 0.153627 1 Kr dyz + + Vector 27 Occ=0.000000D+00 E= 4.547540D-01 + MO Center= -1.0D-16, -9.8D-16, -9.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.211444 1 Kr dxy 26 1.200854 1 Kr dxz + 28 0.437950 1 Kr dyz 19 -0.266659 1 Kr dxy + 20 -0.264328 1 Kr dxz + + Vector 28 Occ=0.000000D+00 E= 1.718162D+00 + MO Center= -7.0D-17, 2.4D-18, 8.9D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.071273 1 Kr s 24 -1.980199 1 Kr dxx + 27 -1.980199 1 Kr dyy 29 -1.980199 1 Kr dzz + 3 -0.946316 1 Kr s 4 -0.493384 1 Kr s + 2 -0.157834 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.4s wall: 5.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 8 7 9 10 + overlap 1.000 1.000 0.775 0.779 0.979 1.000 0.683 0.889 0.743 0.993 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 11 14 15 16 17 18 19 21 + overlap 0.657 0.739 0.695 0.707 1.000 0.793 0.883 0.677 0.942 0.937 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 23 24 25 26 27 28 29 + overlap 0.881 1.000 0.715 0.712 0.602 0.763 0.821 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.41E-4 2.43E-4 2.44E-4 4.89E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.25E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.50 0.50 0.51 0.51 0.51 0.51 0.10 0.0 0.0 0.0 +dft:xcrho 35 50 70 8.00E-2 8.05E-2 8.20E-2 7.64E-2 7.99E-2 8.53E-2 1.22E-3 0.0 0.0 0.0 +dft:tabcd 35 50 70 0.11 0.11 0.11 0.11 0.11 0.11 1.62E-3 0.0 0.0 0.0 +dft:ebf 35 50 70 3.20E-2 3.47E-2 3.80E-2 3.47E-2 3.56E-2 3.62E-2 5.17E-4 0.0 0.0 0.0 +dft:excf 35 50 70 0.12 0.13 0.14 0.12 0.13 0.13 1.90E-3 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.50E-3 2.00E-3 1.49E-3 1.49E-3 1.50E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.92E-5 4.32E-5 8.63E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 1.21E-3 1.21E-3 1.21E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 4.03E-3 4.03E-3 4.03E-3 8.06E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.50 0.50 0.51 0.51 0.51 0.51 0.10 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 7.50E-4 1.00E-3 3.04E-3 3.12E-3 3.15E-3 4.15E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 6.00E-3 8.00E-3 7.84E-3 7.85E-3 7.86E-3 7.86E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.58 0.58 0.59 0.59 0.59 0.59 0.59 0.0 0.0 0.0 +dft:total 1 1 1 0.59 0.60 0.60 0.61 0.61 0.61 0.61 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.63D-04s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F T 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F T T F 0.000000 1.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 T T F F F 1.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -29991,12 +51705,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.000 + HCTH147 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -30008,7 +51723,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -30023,7 +51738,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -30032,17 +51747,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH147 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -30051,218 +51761,519 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 48.9 + Time prior to 1st pass: 48.9 - Time after variat. SCF: 502.2 - Time prior to 1st pass: 502.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2754.6763547106 -2.75D+03 1.16D-02 1.25D+00 503.2 - d= 0,ls=0.0,diis 2 -2754.6802657386 -3.91D-03 7.47D-03 6.51D-03 504.2 - d= 0,ls=0.0,diis 3 -2754.6806704690 -4.05D-04 3.17D-03 4.69D-03 505.1 - d= 0,ls=0.0,diis 4 -2754.6813576631 -6.87D-04 8.50D-05 2.17D-06 506.1 - d= 0,ls=0.0,diis 5 -2754.6813580781 -4.15D-07 1.16D-06 3.90D-10 507.0 + d= 0,ls=0.0,diis 1 -2754.6763545070 -2.75D+03 5.79D-03 3.14D-01 49.0 + 5.79D-03 3.14D-01 + d= 0,ls=0.0,diis 2 -2754.6802655406 -3.91D-03 3.73D-03 1.63D-03 49.1 + 3.73D-03 1.63D-03 + d= 0,ls=0.0,diis 3 -2754.6806704782 -4.05D-04 1.59D-03 1.17D-03 49.2 + 1.59D-03 1.17D-03 + d= 0,ls=0.0,diis 4 -2754.6813576621 -6.87D-04 4.25D-05 5.42D-07 49.3 + 4.25D-05 5.42D-07 + d= 0,ls=0.0,diis 5 -2754.6813580770 -4.15D-07 5.82D-07 9.74D-11 49.4 + 5.82D-07 9.74D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2754.681358078128 - One electron energy = -3828.935311912888 - Coulomb energy = 1171.125608060760 - Exchange-Corr. energy = -96.871654226000 + Total DFT energy = -2754.681358076957 + One electron energy = -3828.935311572744 + Coulomb energy = 1171.125607705936 + Exchange-Corr. energy = -96.871654210149 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999988113 - Total iterative time = 4.8s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.226735D+00 - MO Center= -4.6D-17, -3.3D-16, 7.5D-17, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.226735D+00 + MO Center= 1.7D-16, 2.8D-16, 4.1D-18, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.917198 1 Kr py 11 0.552917 1 Kr pz - 7 -0.377758 1 Kr py 8 -0.227725 1 Kr pz - 9 0.212098 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-7.226735D+00 - MO Center= -1.3D-17, 3.6D-17, 3.7D-17, r^2= 9.7D-02 + 10 0.879314 1 Kr py 11 0.578694 1 Kr pz + 7 -0.362155 1 Kr py 9 -0.289615 1 Kr px + 8 -0.238341 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.226735D+00 + MO Center= -1.5D-17, 1.6D-16, -1.6D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.069042 1 Kr px 6 -0.440296 1 Kr px - 11 -0.165344 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.180912D+00 - MO Center= 2.3D-17, 1.6D-17, 3.9D-17, r^2= 1.1D-01 + 11 0.902327 1 Kr pz 10 -0.612114 1 Kr py + 8 -0.371633 1 Kr pz 7 0.252106 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.180912D+00 + MO Center= -3.9D-17, -6.1D-17, -2.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.525999 1 Kr dxz 19 0.718945 1 Kr dxy - 22 0.348935 1 Kr dyz - - Vector 11 Occ=2.000000D+00 E=-3.180912D+00 - MO Center= -5.1D-17, 4.7D-17, -3.1D-17, r^2= 1.1D-01 + 23 0.950904 1 Kr dzz 18 -0.529942 1 Kr dxx + 20 -0.436023 1 Kr dxz 21 -0.420962 1 Kr dyy + 22 0.222226 1 Kr dyz + + Vector 11 Occ=1.000000D+00 E=-3.180912D+00 + MO Center= 3.8D-17, -1.2D-16, 1.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.528870 1 Kr dxy 20 -0.766946 1 Kr dxz - 22 0.203928 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.180912D+00 - MO Center= 3.6D-18, -2.6D-17, 1.1D-17, r^2= 1.1D-01 + 21 -0.880948 1 Kr dyy 18 0.821217 1 Kr dxx + 22 0.214955 1 Kr dyz + + Vector 12 Occ=1.000000D+00 E=-3.180912D+00 + MO Center= -8.3D-17, -5.9D-17, -2.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.674342 1 Kr dyz 19 -0.336001 1 Kr dxy - 20 -0.224590 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.180912D+00 - MO Center= -3.6D-18, 2.0D-17, 7.0D-17, r^2= 1.1D-01 + 19 1.127710 1 Kr dxy 20 -1.001786 1 Kr dxz + 22 0.754831 1 Kr dyz 23 -0.193127 1 Kr dzz + + Vector 13 Occ=1.000000D+00 E=-3.180912D+00 + MO Center= 2.8D-17, 2.1D-17, -3.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.907582 1 Kr dzz 18 -0.805928 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.180912D+00 - MO Center= -4.5D-17, 1.4D-16, 3.3D-17, r^2= 1.1D-01 + 22 1.376662 1 Kr dyz 19 -1.004431 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.180912D+00 + MO Center= -5.9D-17, -5.5D-17, -1.1D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.989260 1 Kr dyy 18 -0.582604 1 Kr dxx - 23 -0.406656 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-8.232261D-01 - MO Center= 4.5D-16, -7.2D-16, 3.0D-16, r^2= 8.2D-01 + 20 1.330304 1 Kr dxz 19 0.821130 1 Kr dxy + 22 0.637780 1 Kr dyz 18 -0.177685 1 Kr dxx + 23 0.162805 1 Kr dzz + + Vector 15 Occ=1.000000D+00 E=-8.232261D-01 + MO Center= -1.7D-15, -2.4D-15, 3.6D-15, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.688040 1 Kr s 3 0.480171 1 Kr s 5 -0.440068 1 Kr s 2 0.174826 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.464037D-01 - MO Center= -7.5D-16, -3.0D-15, -1.2D-15, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.464037D-01 + MO Center= -1.3D-15, -1.1D-15, -1.2D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.885055 1 Kr pz 11 0.409631 1 Kr pz - 17 0.256778 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-3.464037D-01 - MO Center= -1.8D-15, -2.3D-15, 5.7D-15, r^2= 1.2D+00 + 14 0.710299 1 Kr pz 12 0.518767 1 Kr px + 11 0.328749 1 Kr pz 9 0.240102 1 Kr px + 17 0.206077 1 Kr pz 15 0.150508 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.464037D-01 + MO Center= 1.7D-15, 4.7D-16, -6.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.807013 1 Kr py 10 0.373511 1 Kr py - 12 0.370030 1 Kr px 16 0.234136 1 Kr py - 9 0.171261 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-3.464037D-01 - MO Center= -1.4D-15, 8.3D-16, 1.7D-15, r^2= 1.2D+00 + 12 0.657323 1 Kr px 13 0.465397 1 Kr py + 14 -0.383196 1 Kr pz 9 0.304230 1 Kr px + 10 0.215400 1 Kr py 15 0.190707 1 Kr px + 11 -0.177355 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.464037D-01 + MO Center= -1.1D-15, 1.1D-15, 9.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.811043 1 Kr px 9 0.375376 1 Kr px - 13 -0.364481 1 Kr py 15 0.235305 1 Kr px - 10 -0.168693 1 Kr py - + 13 0.746358 1 Kr py 14 0.379662 1 Kr pz + 10 0.345438 1 Kr py 12 -0.307106 1 Kr px + 16 0.216538 1 Kr py 11 0.175719 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 2.616732D-01 - MO Center= -3.4D-16, 5.0D-15, 8.4D-14, r^2= 3.6D+00 + MO Center= -1.7D-13, -4.0D-15, 6.3D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.270748 1 Kr pz 14 -1.096151 1 Kr pz - 11 -0.358151 1 Kr pz - + 15 1.272476 1 Kr px 12 -1.097642 1 Kr px + 9 -0.358638 1 Kr px + Vector 20 Occ=0.000000D+00 E= 2.616732D-01 - MO Center= -1.6D-15, -4.1D-14, 1.7D-15, r^2= 3.6D+00 + MO Center= 1.5D-15, -1.0D-13, -2.5D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.269747 1 Kr py 13 -1.095288 1 Kr py - 10 -0.357869 1 Kr py - + 16 1.237973 1 Kr py 13 -1.067880 1 Kr py + 10 -0.348914 1 Kr py 17 0.299199 1 Kr pz + 14 -0.258090 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 2.616732D-01 - MO Center= 7.0D-14, -8.2D-16, 9.0D-17, r^2= 3.6D+00 + MO Center= 7.1D-15, -3.9D-14, 1.6D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.272709 1 Kr px 12 -1.097843 1 Kr px - 9 -0.358704 1 Kr px - - Vector 22 Occ=0.000000D+00 E= 2.716207D-01 - MO Center= -6.7D-14, 3.7D-14, -8.6D-14, r^2= 2.7D+00 + 17 1.237167 1 Kr pz 14 -1.067184 1 Kr pz + 11 -0.348687 1 Kr pz 16 -0.298222 1 Kr py + 13 0.257247 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.716206D-01 + MO Center= 1.6D-13, 1.5D-13, -1.4D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.494937 1 Kr s 4 1.904641 1 Kr s + 5 3.494938 1 Kr s 4 1.904641 1 Kr s 24 -0.681307 1 Kr dxx 27 -0.681307 1 Kr dyy 29 -0.681307 1 Kr dzz 3 -0.302906 1 Kr s 2 0.193857 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.536840D-01 - MO Center= -2.9D-15, 3.9D-15, -2.9D-15, r^2= 1.2D+00 + MO Center= 1.1D-15, 4.4D-18, -3.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.337289 1 Kr dyz 25 1.067481 1 Kr dxy - 26 -0.369987 1 Kr dxz 22 -0.294523 1 Kr dyz - 19 -0.235101 1 Kr dxy - + 25 1.631883 1 Kr dxy 28 -0.582279 1 Kr dyz + 19 -0.359404 1 Kr dxy 26 0.328514 1 Kr dxz + Vector 24 Occ=0.000000D+00 E= 4.536840D-01 - MO Center= 5.7D-15, -1.9D-15, -3.5D-15, r^2= 1.2D+00 + MO Center= 5.7D-18, 5.4D-16, 1.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.168912 1 Kr dxy 28 -1.144671 1 Kr dyz - 26 -0.570965 1 Kr dxz 19 -0.257440 1 Kr dxy - 22 0.252101 1 Kr dyz 29 0.175487 1 Kr dzz - 27 -0.160877 1 Kr dyy - + 29 -0.886502 1 Kr dzz 27 0.878655 1 Kr dyy + 23 0.195242 1 Kr dzz 21 -0.193514 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 4.536840D-01 - MO Center= 3.2D-16, -4.2D-17, -1.7D-16, r^2= 1.2D+00 + MO Center= 6.0D-16, 9.0D-16, -7.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.610075 1 Kr dxz 25 0.667117 1 Kr dxy - 20 -0.354601 1 Kr dxz - + 24 0.922845 1 Kr dxx 28 0.661330 1 Kr dyz + 27 -0.471561 1 Kr dyy 29 -0.451284 1 Kr dzz + 25 0.335143 1 Kr dxy 18 -0.203246 1 Kr dxx + Vector 26 Occ=0.000000D+00 E= 4.536840D-01 - MO Center= -1.2D-16, 4.6D-16, 8.1D-17, r^2= 1.2D+00 + MO Center= -3.0D-16, 2.5D-16, -1.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.977537 1 Kr dxx 27 -0.692619 1 Kr dyy - 29 -0.284918 1 Kr dzz 18 -0.215291 1 Kr dxx - 25 -0.209834 1 Kr dxy 26 -0.195551 1 Kr dxz - 21 0.152541 1 Kr dyy - + 26 1.572522 1 Kr dxz 28 -0.499249 1 Kr dyz + 25 -0.474684 1 Kr dxy 20 -0.346330 1 Kr dxz + 24 0.237350 1 Kr dxx + Vector 27 Occ=0.000000D+00 E= 4.536840D-01 - MO Center= -2.0D-16, 1.0D-15, 3.7D-16, r^2= 1.2D+00 + MO Center= 5.6D-16, 9.4D-16, -6.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.957553 1 Kr dzz 27 -0.711481 1 Kr dyy - 25 -0.348516 1 Kr dxy 24 -0.246071 1 Kr dxx - 23 -0.210890 1 Kr dzz 21 0.156696 1 Kr dyy - 26 0.151439 1 Kr dxz - + 28 1.445873 1 Kr dyz 26 0.724055 1 Kr dxz + 24 -0.358692 1 Kr dxx 25 0.339843 1 Kr dxy + 22 -0.318437 1 Kr dyz 29 0.185031 1 Kr dzz + 27 0.173661 1 Kr dyy 20 -0.159465 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.718782D+00 - MO Center= 1.3D-16, 4.8D-17, -1.6D-16, r^2= 1.7D+00 + MO Center= 2.3D-16, -3.5D-17, 8.5D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 4.076549 1 Kr s 24 -1.981129 1 Kr dxx - 27 -1.981129 1 Kr dyy 29 -1.981129 1 Kr dzz + 5 4.076549 1 Kr s 24 -1.981128 1 Kr dxx + 27 -1.981128 1 Kr dyy 29 -1.981128 1 Kr dzz 3 -0.947767 1 Kr s 4 -0.490637 1 Kr s 2 -0.157540 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.226735D+00 + MO Center= 1.2D-16, -1.4D-16, -5.5D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.813536 1 Kr pz 9 -0.583276 1 Kr px + 10 0.435781 1 Kr py 8 -0.335063 1 Kr pz + 6 0.240228 1 Kr px 7 -0.179481 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.226735D+00 + MO Center= -6.7D-17, 3.9D-17, 8.5D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.951457 1 Kr py 11 -0.534323 1 Kr pz + 7 -0.391868 1 Kr py 8 0.220067 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.180912D+00 + MO Center= 2.3D-17, 1.0D-17, -2.9D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.965305 1 Kr dxx 21 -0.657681 1 Kr dyy + 23 -0.307624 1 Kr dzz 20 0.193839 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.180912D+00 + MO Center= -1.4D-17, -4.4D-17, -2.3D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.668174 1 Kr dyz 19 0.347261 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.180912D+00 + MO Center= 1.7D-17, 4.7D-17, -1.6D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.924131 1 Kr dzz 21 -0.734242 1 Kr dyy + 19 -0.281235 1 Kr dxy 18 -0.189889 1 Kr dxx + 22 -0.171848 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.180912D+00 + MO Center= -2.5D-17, 1.3D-17, -9.0D-19, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.532311 1 Kr dxy 20 0.649112 1 Kr dxz + 22 -0.372774 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.180912D+00 + MO Center= 3.4D-17, -7.3D-18, -4.7D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.583033 1 Kr dxz 19 -0.643872 1 Kr dxy + + Vector 15 Occ=1.000000D+00 E=-8.232261D-01 + MO Center= -2.8D-15, -1.3D-15, 2.8D-15, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.688040 1 Kr s 3 0.480171 1 Kr s + 5 -0.440068 1 Kr s 2 0.174826 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.464037D-01 + MO Center= -4.5D-16, -1.4D-15, -6.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.716491 1 Kr px 14 -0.502815 1 Kr pz + 9 0.331615 1 Kr px 11 -0.232719 1 Kr pz + 15 0.207873 1 Kr px 13 -0.171245 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-3.464037D-01 + MO Center= -3.4D-16, 4.3D-16, 2.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.732045 1 Kr pz 12 0.462772 1 Kr px + 11 0.338813 1 Kr pz 9 0.214185 1 Kr px + 13 -0.213213 1 Kr py 17 0.212386 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.464037D-01 + MO Center= -2.7D-16, 1.0D-15, 6.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.848954 1 Kr py 10 0.392923 1 Kr py + 12 0.260750 1 Kr px 16 0.246304 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.616732D-01 + MO Center= -1.3D-13, 2.7D-14, -1.4D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.233082 1 Kr px 12 -1.063661 1 Kr px + 9 -0.347535 1 Kr px 16 -0.285067 1 Kr py + 13 0.245900 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 2.616732D-01 + MO Center= -4.9D-14, -2.1D-13, 1.1D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.237683 1 Kr py 13 -1.067629 1 Kr py + 10 -0.348832 1 Kr py 15 0.293750 1 Kr px + 12 -0.253390 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.616732D-01 + MO Center= -1.2D-14, 1.1D-14, 1.2D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.263916 1 Kr pz 14 -1.090258 1 Kr pz + 11 -0.356226 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 2.716206D-01 + MO Center= 1.8D-13, 1.7D-13, -1.2D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.494938 1 Kr s 4 1.904641 1 Kr s + 24 -0.681307 1 Kr dxx 27 -0.681307 1 Kr dyy + 29 -0.681307 1 Kr dzz 3 -0.302906 1 Kr s + 2 0.193857 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.536840D-01 + MO Center= 1.1D-15, 5.2D-16, 3.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.399447 1 Kr dxy 26 1.041026 1 Kr dxz + 19 -0.308212 1 Kr dxy 20 -0.229274 1 Kr dxz + 28 -0.163307 1 Kr dyz + + Vector 24 Occ=0.000000D+00 E= 4.536840D-01 + MO Center= 4.1D-16, 1.1D-15, -9.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.948182 1 Kr dyy 29 -0.796371 1 Kr dzz + 21 -0.208826 1 Kr dyy 23 0.175392 1 Kr dzz + 24 -0.151811 1 Kr dxx + + Vector 25 Occ=0.000000D+00 E= 4.536840D-01 + MO Center= 5.6D-15, -1.2D-16, -6.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.990720 1 Kr dxx 29 -0.628165 1 Kr dzz + 27 -0.362555 1 Kr dyy 26 -0.278791 1 Kr dxz + 18 -0.218195 1 Kr dxx + + Vector 26 Occ=0.000000D+00 E= 4.536840D-01 + MO Center= -9.7D-17, -1.5D-15, -5.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.750783 1 Kr dyz 22 -0.385590 1 Kr dyz + 25 0.163848 1 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.536840D-01 + MO Center= -4.4D-16, 4.4D-16, -5.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.397803 1 Kr dxz 25 -1.060502 1 Kr dxy + 20 -0.307850 1 Kr dxz 19 0.233563 1 Kr dxy + + Vector 28 Occ=0.000000D+00 E= 1.718782D+00 + MO Center= 2.8D-16, 1.8D-16, 3.2D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.076549 1 Kr s 24 -1.981128 1 Kr dxx + 27 -1.981128 1 Kr dyy 29 -1.981128 1 Kr dzz + 3 -0.947767 1 Kr s 4 -0.490637 1 Kr s + 2 -0.157540 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.4s wall: 5.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 8 9 12 + overlap 1.000 1.000 0.936 0.968 0.968 1.000 0.954 0.858 0.891 0.858 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 14 13 13 15 17 16 18 19 20 + overlap 0.925 0.742 0.710 0.661 1.000 0.995 0.734 0.735 0.958 0.929 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 27 26 28 29 + overlap 0.942 1.000 0.867 0.987 0.852 0.881 0.806 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.41E-4 2.43E-4 2.45E-4 4.90E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.32E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.50 0.51 0.51 0.51 0.51 0.51 0.10 0.0 0.0 0.0 +dft:xcrho 35 50 75 7.40E-2 7.97E-2 8.50E-2 7.58E-2 8.03E-2 8.64E-2 1.15E-3 0.0 0.0 0.0 +dft:tabcd 35 50 75 0.10 0.11 0.11 0.11 0.11 0.11 1.50E-3 0.0 0.0 0.0 +dft:ebf 35 50 75 3.20E-2 3.47E-2 3.70E-2 3.42E-2 3.55E-2 3.64E-2 4.85E-4 0.0 0.0 0.0 +dft:excf 35 50 75 0.12 0.13 0.14 0.12 0.13 0.13 1.77E-3 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 1.50E-3 1.50E-3 1.50E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.81E-5 4.15E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.50E-3 2.00E-3 1.21E-3 1.21E-3 1.22E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 5.25E-3 6.00E-3 4.41E-3 4.42E-3 4.42E-3 8.83E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.50 0.51 0.51 0.51 0.51 0.51 0.10 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 3.25E-3 4.00E-3 3.05E-3 3.13E-3 3.17E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.25E-3 8.00E-3 7.61E-3 7.62E-3 7.63E-3 7.63E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.58 0.58 0.59 0.59 0.59 0.59 0.59 0.0 0.0 0.0 +dft:total 1 1 1 0.59 0.60 0.60 0.61 0.61 0.61 0.61 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 9.78D-05s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F T 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F T T F 0.000000 1.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 T T F F F 1.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -30280,12 +52291,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.000 + HCTH407 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -30297,7 +52309,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -30312,7 +52324,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -30321,17 +52333,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH407 (AD Boese, NC Handy, J.Chem.Phys. 114, 5497 (2001) doi:10.1063/1.1347371) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -30340,217 +52347,520 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 49.5 + Time prior to 1st pass: 49.5 - Time after variat. SCF: 507.7 - Time prior to 1st pass: 507.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2754.7444470833 -2.75D+03 1.20D-02 1.34D+00 508.7 - d= 0,ls=0.0,diis 2 -2754.7484919590 -4.04D-03 7.92D-03 7.00D-03 509.6 - d= 0,ls=0.0,diis 3 -2754.7488872809 -3.95D-04 3.42D-03 5.34D-03 510.6 - d= 0,ls=0.0,diis 4 -2754.7496826785 -7.95D-04 9.08D-05 2.42D-06 511.5 - d= 0,ls=0.0,diis 5 -2754.7496831446 -4.66D-07 1.17D-06 4.11D-10 512.5 + d= 0,ls=0.0,diis 1 -2754.7444471193 -2.75D+03 6.00D-03 3.36D-01 49.6 + 6.00D-03 3.36D-01 + d= 0,ls=0.0,diis 2 -2754.7484919933 -4.04D-03 3.96D-03 1.75D-03 49.7 + 3.96D-03 1.75D-03 + d= 0,ls=0.0,diis 3 -2754.7488872782 -3.95D-04 1.71D-03 1.33D-03 49.8 + 1.71D-03 1.33D-03 + d= 0,ls=0.0,diis 4 -2754.7496826774 -7.95D-04 4.54D-05 6.05D-07 49.9 + 4.54D-05 6.05D-07 + d= 0,ls=0.0,diis 5 -2754.7496831435 -4.66D-07 5.86D-07 1.03D-10 50.0 + 5.86D-07 1.03D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2754.749683144550 - One electron energy = -3828.953508550093 - Coulomb energy = 1171.143892362925 - Exchange-Corr. energy = -96.940066957382 + Total DFT energy = -2754.749683143472 + One electron energy = -3828.953508517171 + Coulomb energy = 1171.143892326703 + Exchange-Corr. energy = -96.940066953004 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999988144 - Total iterative time = 4.8s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.228382D+00 - MO Center= 4.2D-16, 6.1D-17, 5.6D-17, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.228382D+00 + MO Center= 8.1D-17, -6.1D-17, 3.0D-18, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.021607 1 Kr px 6 -0.420721 1 Kr px - 11 0.366329 1 Kr pz 8 -0.150863 1 Kr pz - - Vector 9 Occ=2.000000D+00 E=-7.228382D+00 - MO Center= -1.8D-16, -9.0D-17, -8.0D-17, r^2= 9.7D-02 + 10 0.997917 1 Kr py 7 -0.410965 1 Kr py + 11 -0.389286 1 Kr pz 9 -0.211078 1 Kr px + 8 0.160317 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.228382D+00 + MO Center= 1.8D-16, -7.4D-17, -2.2D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.020396 1 Kr pz 8 -0.420222 1 Kr pz - 9 -0.345296 1 Kr px 10 0.177481 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.180893D+00 - MO Center= -1.5D-16, -2.7D-17, -7.2D-18, r^2= 1.1D-01 + 9 0.804269 1 Kr px 11 -0.729381 1 Kr pz + 6 -0.331216 1 Kr px 8 0.300376 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.180893D+00 + MO Center= -9.4D-17, 3.7D-18, 3.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.717280 1 Kr dxy - - Vector 11 Occ=2.000000D+00 E=-3.180893D+00 - MO Center= -7.6D-18, -9.9D-18, 1.9D-18, r^2= 1.1D-01 + 18 0.909202 1 Kr dxx 23 -0.792479 1 Kr dzz + 22 0.162382 1 Kr dyz + + Vector 11 Occ=1.000000D+00 E=-3.180893D+00 + MO Center= 2.3D-17, -1.4D-17, -1.1D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.427651 1 Kr dyz 20 0.955952 1 Kr dxz - - Vector 12 Occ=2.000000D+00 E=-3.180893D+00 - MO Center= 4.5D-17, -3.5D-17, -1.2D-16, r^2= 1.1D-01 + 22 0.896554 1 Kr dyz 21 -0.766891 1 Kr dyy + 20 -0.523649 1 Kr dxz 23 0.516032 1 Kr dzz + 18 0.250859 1 Kr dxx 19 0.233372 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.180893D+00 + MO Center= -3.3D-17, 1.1D-17, 4.1D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.425441 1 Kr dxz 22 -0.957051 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.180893D+00 - MO Center= -2.8D-17, 1.7D-17, 9.2D-17, r^2= 1.1D-01 + 20 1.200783 1 Kr dxz 22 -0.653600 1 Kr dyz + 21 -0.565161 1 Kr dyy 19 -0.373929 1 Kr dxy + 23 0.285955 1 Kr dzz 18 0.279206 1 Kr dxx + + Vector 13 Occ=1.000000D+00 E=-3.180893D+00 + MO Center= -5.8D-18, 2.6D-17, 5.5D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.976760 1 Kr dzz 18 -0.639545 1 Kr dxx - 21 -0.337215 1 Kr dyy - - Vector 14 Occ=2.000000D+00 E=-3.180893D+00 - MO Center= -8.1D-17, -2.4D-18, -1.8D-17, r^2= 1.1D-01 + 22 1.307549 1 Kr dyz 20 0.970861 1 Kr dxz + 19 -0.337572 1 Kr dxy 21 0.258116 1 Kr dyy + + Vector 14 Occ=1.000000D+00 E=-3.180893D+00 + MO Center= -5.1D-17, 9.1D-17, 3.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.933682 1 Kr dyy 18 -0.761413 1 Kr dxx - 23 -0.172269 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-8.253719D-01 - MO Center= -2.9D-16, -4.2D-16, 3.0D-17, r^2= 8.1D-01 + 19 1.630346 1 Kr dxy 20 0.552441 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-8.253719D-01 + MO Center= -8.7D-16, 3.1D-16, -1.0D-15, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.690516 1 Kr s 3 0.478477 1 Kr s 5 -0.434391 1 Kr s 2 0.175234 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.483854D-01 - MO Center= -4.7D-16, 6.5D-15, -2.6D-15, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.483854D-01 + MO Center= -2.9D-16, 9.5D-16, 1.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.623948 1 Kr pz 12 -0.561040 1 Kr px - 13 -0.303234 1 Kr py 11 0.288768 1 Kr pz - 9 -0.259654 1 Kr px 17 0.180728 1 Kr pz - 15 -0.162506 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-3.483854D-01 - MO Center= 6.6D-16, -1.3D-15, -1.7D-15, r^2= 1.2D+00 + 13 0.881064 1 Kr py 10 0.407763 1 Kr py + 16 0.255202 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-3.483854D-01 + MO Center= 4.2D-16, 2.9D-16, -5.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.659970 1 Kr px 13 -0.480587 1 Kr py - 14 0.359867 1 Kr pz 9 0.305439 1 Kr px - 10 -0.222419 1 Kr py 15 0.191162 1 Kr px - 11 0.166549 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-3.483854D-01 - MO Center= -1.5D-15, -2.4D-15, -1.9D-15, r^2= 1.2D+00 + 12 0.788251 1 Kr px 14 -0.405377 1 Kr pz + 9 0.364809 1 Kr px 15 0.228319 1 Kr px + 11 -0.187612 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.483854D-01 + MO Center= 6.1D-16, -1.3D-15, 9.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.687832 1 Kr py 14 0.526509 1 Kr pz - 10 0.318334 1 Kr py 11 0.243673 1 Kr pz - 12 0.213782 1 Kr px 16 0.199232 1 Kr py - 17 0.152505 1 Kr pz - + 14 0.793761 1 Kr pz 12 0.395695 1 Kr px + 11 0.367359 1 Kr pz 17 0.229915 1 Kr pz + 9 0.183131 1 Kr px + Vector 19 Occ=0.000000D+00 E= 2.534348D-01 - MO Center= -8.8D-16, -1.5D-15, 5.0D-14, r^2= 3.6D+00 + MO Center= -1.2D-15, 6.6D-15, -6.6D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.272544 1 Kr pz 14 -1.097404 1 Kr pz - 11 -0.358537 1 Kr pz - + 16 1.239807 1 Kr py 13 -1.069173 1 Kr py + 10 -0.349313 1 Kr py 17 -0.233557 1 Kr pz + 14 0.201413 1 Kr pz 15 -0.175855 1 Kr px + 12 0.151652 1 Kr px + Vector 20 Occ=0.000000D+00 E= 2.534348D-01 - MO Center= -3.7D-16, 1.0D-14, 4.9D-16, r^2= 3.6D+00 + MO Center= 8.1D-15, 1.5D-15, 2.2D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.271634 1 Kr py 13 -1.096620 1 Kr py - 10 -0.358281 1 Kr py - + 15 1.195215 1 Kr px 12 -1.030718 1 Kr px + 17 0.369909 1 Kr pz 9 -0.336750 1 Kr px + 14 -0.318999 1 Kr pz 16 0.239214 1 Kr py + 13 -0.206291 1 Kr py + Vector 21 Occ=0.000000D+00 E= 2.534348D-01 - MO Center= -1.4D-14, -5.8D-16, -3.1D-16, r^2= 3.6D+00 + MO Center= 3.1D-14, -1.4D-14, -9.1D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.272618 1 Kr px 12 -1.097468 1 Kr px - 9 -0.358558 1 Kr px - + 17 1.196333 1 Kr pz 14 -1.031683 1 Kr pz + 15 -0.403895 1 Kr px 12 0.348307 1 Kr px + 11 -0.337065 1 Kr pz 16 0.168079 1 Kr py + Vector 22 Occ=0.000000D+00 E= 2.712908D-01 - MO Center= 1.7D-14, -5.1D-15, -4.8D-14, r^2= 2.8D+00 + MO Center= -3.6D-14, 3.1D-15, 9.0D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.510493 1 Kr s 4 1.901479 1 Kr s 24 -0.688681 1 Kr dxx 27 -0.688681 1 Kr dyy 29 -0.688681 1 Kr dzz 3 -0.304808 1 Kr s 2 0.192823 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.522094D-01 - MO Center= -1.3D-15, 5.6D-16, -6.7D-16, r^2= 1.2D+00 + MO Center= -9.6D-16, 1.0D-17, 5.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.275551 1 Kr dxy 28 1.023839 1 Kr dyz - 26 -0.451475 1 Kr dxz 19 -0.281075 1 Kr dxy - 27 0.262590 1 Kr dyy 22 -0.225609 1 Kr dyz - 24 -0.218503 1 Kr dxx - + 26 1.735529 1 Kr dxz 20 -0.382434 1 Kr dxz + 29 -0.174478 1 Kr dzz + Vector 24 Occ=0.000000D+00 E= 4.522094D-01 - MO Center= -2.7D-15, -7.4D-15, 2.0D-15, r^2= 1.2D+00 + MO Center= 1.8D-16, 5.6D-16, 9.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.368073 1 Kr dyz 25 -1.098019 1 Kr dxy - 22 -0.301463 1 Kr dyz 19 0.241955 1 Kr dxy - + 27 0.789622 1 Kr dyy 28 -0.785613 1 Kr dyz + 29 -0.763483 1 Kr dzz 26 -0.252494 1 Kr dxz + 21 -0.173998 1 Kr dyy 22 0.173114 1 Kr dyz + 23 0.168238 1 Kr dzz + Vector 25 Occ=0.000000D+00 E= 4.522094D-01 - MO Center= 2.8D-15, 2.5D-16, -1.1D-15, r^2= 1.2D+00 + MO Center= -1.1D-15, 7.9D-16, 3.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.676388 1 Kr dxz 25 0.459813 1 Kr dxy - 20 -0.369402 1 Kr dxz 28 0.235714 1 Kr dyz - + 24 0.955809 1 Kr dxx 27 -0.592526 1 Kr dyy + 28 -0.559172 1 Kr dyz 29 -0.363283 1 Kr dzz + 18 -0.210618 1 Kr dxx + Vector 26 Occ=0.000000D+00 E= 4.522094D-01 - MO Center= -5.2D-17, 9.7D-16, 4.1D-15, r^2= 1.2D+00 + MO Center= 1.1D-16, 1.2D-15, -1.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.987284 1 Kr dzz 27 -0.667817 1 Kr dyy - 24 -0.319466 1 Kr dxx 26 -0.224653 1 Kr dxz - 23 -0.217554 1 Kr dzz - + 28 1.458805 1 Kr dyz 29 -0.540325 1 Kr dzz + 24 0.334092 1 Kr dxx 22 -0.321456 1 Kr dyz + 25 -0.243816 1 Kr dxy 27 0.206234 1 Kr dyy + 26 -0.191386 1 Kr dxz + Vector 27 Occ=0.000000D+00 E= 4.522094D-01 - MO Center= 6.2D-16, -4.4D-16, 3.9D-16, r^2= 1.2D+00 + MO Center= -6.3D-16, -2.1D-16, -8.8D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.938114 1 Kr dxx 27 -0.715495 1 Kr dyy - 28 0.375129 1 Kr dyz 25 0.228328 1 Kr dxy - 29 -0.222619 1 Kr dzz 18 -0.206719 1 Kr dxx - 26 -0.201074 1 Kr dxz 21 0.157663 1 Kr dyy - + 25 1.738274 1 Kr dxy 19 -0.383038 1 Kr dxy + 28 0.239737 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 1.712486D+00 - MO Center= 6.5D-17, -3.9D-17, -3.9D-16, r^2= 1.7D+00 + MO Center= -5.5D-16, -1.5D-16, 4.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.064220 1 Kr s 24 -1.978749 1 Kr dxx 27 -1.978749 1 Kr dyy 29 -1.978749 1 Kr dzz 3 -0.946242 1 Kr s 4 -0.497928 1 Kr s 2 -0.158478 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.228382D+00 + MO Center= 1.8D-16, -3.8D-16, -5.8D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.784077 1 Kr px 10 0.756632 1 Kr py + 6 -0.322901 1 Kr px 7 -0.311598 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.228382D+00 + MO Center= -2.3D-17, 1.9D-17, -1.8D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.087918 1 Kr pz 8 -0.448030 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.180893D+00 + MO Center= -6.5D-17, 6.2D-18, -1.1D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.928320 1 Kr dxx 23 -0.750968 1 Kr dzz + 20 0.191986 1 Kr dxz 21 -0.177352 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.180893D+00 + MO Center= -1.0D-16, 1.8D-16, 6.8D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.978022 1 Kr dyy 23 -0.640823 1 Kr dzz + 18 -0.337200 1 Kr dxx + + Vector 12 Occ=1.000000D+00 E=-3.180893D+00 + MO Center= -2.6D-17, -1.3D-16, 7.1D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.369548 1 Kr dyz 20 0.943204 1 Kr dxz + 19 0.420976 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.180893D+00 + MO Center= -8.6D-18, -7.8D-17, 4.7D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.467077 1 Kr dxy 20 -0.886851 1 Kr dxz + 22 0.160634 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.180893D+00 + MO Center= 2.4D-17, -2.5D-17, 4.6D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.117929 1 Kr dxz 22 -1.031952 1 Kr dyz + 19 0.788338 1 Kr dxy + + Vector 15 Occ=1.000000D+00 E=-8.253719D-01 + MO Center= -5.2D-16, 5.6D-16, -6.7D-16, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.690516 1 Kr s 3 0.478477 1 Kr s + 5 -0.434391 1 Kr s 2 0.175234 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.483854D-01 + MO Center= -2.2D-15, 2.7D-15, -1.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.730743 1 Kr py 12 -0.416184 1 Kr px + 10 0.338194 1 Kr py 14 -0.298049 1 Kr pz + 16 0.211662 1 Kr py 9 -0.192613 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.483854D-01 + MO Center= 2.3D-15, 2.4D-15, 1.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.645780 1 Kr px 13 0.509022 1 Kr py + 14 0.346256 1 Kr pz 9 0.298872 1 Kr px + 10 0.235579 1 Kr py 15 0.187052 1 Kr px + 11 0.160250 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.483854D-01 + MO Center= -4.3D-16, 3.7D-16, 7.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.766356 1 Kr pz 12 -0.453638 1 Kr px + 11 0.354676 1 Kr pz 17 0.221977 1 Kr pz + 9 -0.209947 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 2.534348D-01 + MO Center= -6.2D-16, -8.6D-15, 7.0D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.266239 1 Kr py 13 -1.091968 1 Kr py + 10 -0.356761 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 2.534348D-01 + MO Center= -5.7D-15, 8.2D-16, -1.9D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.173139 1 Kr px 12 -1.011681 1 Kr px + 17 0.495899 1 Kr pz 14 -0.427649 1 Kr pz + 9 -0.330530 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.534348D-01 + MO Center= 2.6D-14, -7.1D-15, -6.0D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.165607 1 Kr pz 14 -1.005185 1 Kr pz + 15 -0.495123 1 Kr px 12 0.426980 1 Kr px + 11 -0.328408 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 2.712908D-01 + MO Center= -1.9D-14, 1.5D-14, 6.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.510493 1 Kr s 4 1.901479 1 Kr s + 24 -0.688681 1 Kr dxx 27 -0.688681 1 Kr dyy + 29 -0.688681 1 Kr dzz 3 -0.304808 1 Kr s + 2 0.192823 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.522094D-01 + MO Center= -9.3D-16, -8.9D-17, -2.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.913403 1 Kr dxx 29 -0.844775 1 Kr dzz + 18 -0.201274 1 Kr dxx 23 0.186151 1 Kr dzz + + Vector 24 Occ=0.000000D+00 E= 4.522094D-01 + MO Center= 8.3D-17, -2.6D-16, 2.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.009424 1 Kr dyy 29 -0.561156 1 Kr dzz + 24 -0.448267 1 Kr dxx 21 -0.222432 1 Kr dyy + 28 0.168792 1 Kr dyz + + Vector 25 Occ=0.000000D+00 E= 4.522094D-01 + MO Center= -2.1D-16, -7.1D-17, 6.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.637309 1 Kr dyz 25 -0.582412 1 Kr dxy + 22 -0.360790 1 Kr dyz 26 -0.284533 1 Kr dxz + + Vector 26 Occ=0.000000D+00 E= 4.522094D-01 + MO Center= 2.0D-15, -6.4D-15, -8.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.566250 1 Kr dxy 28 0.630159 1 Kr dyz + 26 0.473036 1 Kr dxz 19 -0.345132 1 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.522094D-01 + MO Center= -4.5D-17, -1.1D-16, 3.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.676099 1 Kr dxz 25 -0.545606 1 Kr dxy + 20 -0.369338 1 Kr dxz + + Vector 28 Occ=0.000000D+00 E= 1.712486D+00 + MO Center= -2.6D-16, 4.9D-19, 4.0D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.064220 1 Kr s 24 -1.978749 1 Kr dxx + 27 -1.978749 1 Kr dyy 29 -1.978749 1 Kr dzz + 3 -0.946242 1 Kr s 4 -0.497928 1 Kr s + 2 -0.158478 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.4s wall: 5.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 7 9 10 + overlap 1.000 1.000 0.822 0.822 0.865 1.000 0.778 0.769 0.662 0.982 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 12 14 15 16 18 17 19 20 + overlap 0.792 0.596 0.862 0.645 1.000 0.723 0.846 0.604 0.983 0.980 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 27 24 23 25 26 28 29 + overlap 0.997 1.000 0.946 0.754 0.785 0.832 0.933 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.48E-4 2.50E-4 2.51E-4 5.03E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.27E-2 6.40E-2 6.43E-2 6.43E-2 6.43E-2 6.43E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.50 0.50 0.50 0.51 0.51 0.51 0.10 0.0 0.0 0.0 +dft:xcrho 40 50 65 7.80E-2 8.05E-2 8.20E-2 7.64E-2 8.03E-2 8.32E-2 1.28E-3 0.0 0.0 0.0 +dft:tabcd 40 50 65 0.10 0.11 0.11 0.11 0.11 0.11 1.73E-3 0.0 0.0 0.0 +dft:ebf 40 50 65 3.30E-2 3.40E-2 3.60E-2 3.39E-2 3.56E-2 3.77E-2 5.80E-4 0.0 0.0 0.0 +dft:excf 40 50 65 0.11 0.12 0.14 0.12 0.13 0.13 2.05E-3 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.75E-3 3.00E-3 1.50E-3 1.50E-3 1.50E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.92E-5 4.22E-5 8.44E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.25E-3 2.00E-3 1.22E-3 1.22E-3 1.22E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 4.10E-3 4.10E-3 4.10E-3 8.20E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.50 0.51 0.51 0.51 0.51 0.51 0.10 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 3.06E-3 3.14E-3 3.18E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.25E-3 8.00E-3 7.62E-3 7.63E-3 7.64E-3 7.64E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.58 0.58 0.59 0.59 0.59 0.59 0.59 0.0 0.0 0.0 +dft:total 1 1 1 0.59 0.60 0.60 0.61 0.61 0.61 0.61 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 9.78D-05s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F T 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F T T F 0.000000 1.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 T T F F F 1.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -30568,12 +52878,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.000 + HCTH407+ Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -30585,7 +52896,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -30600,7 +52911,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -30609,17 +52920,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH407P (AD Boese, A Chandra, JML Martin, D Marx, J.Chem.Phys. 119, 5965 (2003) doi:10.1063/1.1599338) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -30628,223 +52934,513 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 50.1 + Time prior to 1st pass: 50.1 - Time after variat. SCF: 513.1 - Time prior to 1st pass: 513.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2754.7581475902 -2.75D+03 1.16D-02 1.28D+00 514.1 - d= 0,ls=0.0,diis 2 -2754.7618715124 -3.72D-03 7.61D-03 6.34D-03 515.0 - d= 0,ls=0.0,diis 3 -2754.7622019481 -3.30D-04 3.33D-03 5.00D-03 516.0 - d= 0,ls=0.0,diis 4 -2754.7629537630 -7.52D-04 8.65D-05 2.18D-06 516.9 - d= 0,ls=0.0,diis 5 -2754.7629541840 -4.21D-07 1.05D-06 3.50D-10 517.9 + d= 0,ls=0.0,diis 1 -2754.7581477612 -2.75D+03 5.82D-03 3.19D-01 50.2 + 5.82D-03 3.19D-01 + d= 0,ls=0.0,diis 2 -2754.7618716799 -3.72D-03 3.81D-03 1.59D-03 50.3 + 3.81D-03 1.59D-03 + d= 0,ls=0.0,diis 3 -2754.7622019394 -3.30D-04 1.66D-03 1.25D-03 50.4 + 1.66D-03 1.25D-03 + d= 0,ls=0.0,diis 4 -2754.7629537618 -7.52D-04 4.33D-05 5.45D-07 50.5 + 4.33D-05 5.45D-07 + d= 0,ls=0.0,diis 5 -2754.7629541830 -4.21D-07 5.24D-07 8.76D-11 50.6 + 5.24D-07 8.76D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2754.762954183988 - One electron energy = -3828.895429357916 - Coulomb energy = 1171.084466062301 - Exchange-Corr. energy = -96.951990888373 + Total DFT energy = -2754.762954182951 + One electron energy = -3828.895429503043 + Coulomb energy = 1171.084466212165 + Exchange-Corr. energy = -96.951990892073 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999988018 - Total iterative time = 4.8s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.229843D+00 - MO Center= 2.1D-16, 9.4D-17, -2.1D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.229843D+00 + MO Center= 1.4D-17, 9.7D-17, 1.2D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.985641 1 Kr py 11 -0.433047 1 Kr pz - 7 -0.405883 1 Kr py 9 -0.182343 1 Kr px - 8 0.178327 1 Kr pz - - Vector 9 Occ=2.000000D+00 E=-7.229843D+00 - MO Center= -6.7D-17, 2.2D-16, -1.4D-16, r^2= 9.7D-02 + 9 0.956063 1 Kr px 11 0.445587 1 Kr pz + 6 -0.393703 1 Kr px 10 0.282247 1 Kr py + 8 -0.183491 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.229843D+00 + MO Center= 1.6D-18, 3.0D-17, 8.1D-18, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.817920 1 Kr pz 9 0.556383 1 Kr px - 10 0.462289 1 Kr py 8 -0.336817 1 Kr pz - 6 -0.229117 1 Kr px 7 -0.190369 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.180694D+00 - MO Center= 5.3D-17, -1.2D-16, -7.7D-18, r^2= 1.1D-01 + 11 0.950885 1 Kr pz 10 -0.434693 1 Kr py + 8 -0.391571 1 Kr pz 9 -0.314844 1 Kr px + 7 0.179005 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.180694D+00 + MO Center= 9.9D-17, -8.6D-17, -9.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.460011 1 Kr dyz 20 -0.685271 1 Kr dxz - 19 0.604780 1 Kr dxy - - Vector 11 Occ=2.000000D+00 E=-3.180694D+00 - MO Center= -1.1D-16, -4.8D-17, 1.1D-16, r^2= 1.1D-01 + 18 0.990713 1 Kr dxx 23 -0.529857 1 Kr dzz + 21 -0.460856 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.180694D+00 + MO Center= -6.3D-18, -6.1D-17, -1.5D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.502489 1 Kr dxz 22 0.806361 1 Kr dyz - 19 -0.244333 1 Kr dxy - - Vector 12 Occ=2.000000D+00 E=-3.180694D+00 - MO Center= 8.1D-17, -6.3D-17, -1.8D-17, r^2= 1.1D-01 + 21 0.878528 1 Kr dyy 23 -0.832902 1 Kr dzz + 19 0.174750 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.180694D+00 + MO Center= 2.4D-17, 3.4D-18, 6.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.594336 1 Kr dxy 20 0.490247 1 Kr dxz - 22 -0.430336 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.180694D+00 - MO Center= -1.5D-17, -1.0D-16, 4.4D-17, r^2= 1.1D-01 + 22 1.625085 1 Kr dyz 19 0.550155 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.180694D+00 + MO Center= 3.1D-17, 9.9D-17, -3.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.969603 1 Kr dyy 18 -0.676445 1 Kr dxx - 23 -0.293157 1 Kr dzz - - Vector 14 Occ=2.000000D+00 E=-3.180694D+00 - MO Center= -3.8D-18, -3.7D-19, 7.9D-17, r^2= 1.1D-01 + 19 1.436960 1 Kr dxy 20 -0.773798 1 Kr dxz + 22 -0.525044 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.180694D+00 + MO Center= 8.1D-17, -2.0D-17, -2.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.950323 1 Kr dzz 18 -0.728988 1 Kr dxx - 21 -0.221336 1 Kr dyy - - Vector 15 Occ=2.000000D+00 E=-8.231001D-01 - MO Center= -6.5D-17, -2.8D-16, -4.8D-16, r^2= 8.1D-01 + 20 1.537292 1 Kr dxz 19 0.749692 1 Kr dxy + 22 -0.201284 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-8.231001D-01 + MO Center= -3.8D-16, -5.9D-16, -9.2D-16, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.690944 1 Kr s 3 0.475359 1 Kr s 5 -0.430689 1 Kr s 2 0.175269 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.465542D-01 - MO Center= -3.2D-15, 9.2D-17, -1.8D-15, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.465542D-01 + MO Center= 9.6D-16, 1.9D-16, -6.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.618223 1 Kr py 12 0.587623 1 Kr px - 10 -0.286064 1 Kr py 9 0.271905 1 Kr px - 14 -0.257732 1 Kr pz 16 -0.180254 1 Kr py - 15 0.171332 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-3.465542D-01 - MO Center= 5.1D-16, -2.7D-16, -1.3D-16, r^2= 1.2D+00 + 14 0.864634 1 Kr pz 11 0.400083 1 Kr pz + 17 0.252099 1 Kr pz 12 -0.195743 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.465542D-01 + MO Center= 3.3D-17, 6.4D-16, -5.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.659047 1 Kr px 13 0.472498 1 Kr py - 14 0.369229 1 Kr pz 9 0.304954 1 Kr px - 10 0.218634 1 Kr py 15 0.192157 1 Kr px - 11 0.170849 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-3.465542D-01 - MO Center= -2.3D-16, -1.6D-16, 1.3D-16, r^2= 1.2D+00 + 13 0.753905 1 Kr py 12 0.440394 1 Kr px + 10 0.348846 1 Kr py 16 0.219814 1 Kr py + 9 0.203779 1 Kr px 14 0.177783 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.465542D-01 + MO Center= 2.0D-16, -5.9D-16, -2.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.768876 1 Kr pz 13 -0.434135 1 Kr py - 11 0.355774 1 Kr pz 17 0.224180 1 Kr pz - 10 -0.200882 1 Kr py - + 12 0.749443 1 Kr px 13 -0.466405 1 Kr py + 9 0.346782 1 Kr px 15 0.218513 1 Kr px + 10 -0.215815 1 Kr py + Vector 19 Occ=0.000000D+00 E= 2.508560D-01 - MO Center= -2.8D-14, 1.4D-15, 9.2D-16, r^2= 3.6D+00 + MO Center= -9.3D-16, -2.8D-14, 1.1D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.271408 1 Kr px 12 -1.097617 1 Kr px - 9 -0.358553 1 Kr px - + 16 1.271550 1 Kr py 13 -1.097740 1 Kr py + 10 -0.358593 1 Kr py + Vector 20 Occ=0.000000D+00 E= 2.508560D-01 - MO Center= -1.4D-15, 1.1D-14, -7.4D-14, r^2= 3.6D+00 + MO Center= -1.4D-14, 6.9D-16, 8.2D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.260223 1 Kr pz 14 -1.087961 1 Kr pz - 11 -0.355398 1 Kr pz 16 -0.182247 1 Kr py - 13 0.157335 1 Kr py - + 15 1.072416 1 Kr px 12 -0.925826 1 Kr px + 17 -0.683240 1 Kr pz 14 0.589847 1 Kr pz + 9 -0.302435 1 Kr px 11 0.192682 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 2.508560D-01 - MO Center= -1.6D-15, -3.1D-14, -4.3D-15, r^2= 3.6D+00 + MO Center= -1.8D-15, 3.6D-16, -3.1D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.258694 1 Kr py 13 -1.086641 1 Kr py - 10 -0.354967 1 Kr py 17 0.180771 1 Kr pz - 14 -0.156061 1 Kr pz - + 17 1.074271 1 Kr pz 14 -0.927427 1 Kr pz + 15 0.683940 1 Kr px 12 -0.590452 1 Kr px + 11 -0.302958 1 Kr pz 9 -0.192880 1 Kr px + Vector 22 Occ=0.000000D+00 E= 2.729932D-01 - MO Center= 3.1D-14, 1.9D-14, 7.6D-14, r^2= 2.8D+00 + MO Center= 1.8D-14, 2.5D-14, -6.0D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.524542 1 Kr s 4 1.899498 1 Kr s 24 -0.695509 1 Kr dxx 27 -0.695509 1 Kr dyy 29 -0.695509 1 Kr dzz 3 -0.307704 1 Kr s 2 0.192106 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.539777D-01 - MO Center= 6.5D-16, 5.0D-16, 5.4D-16, r^2= 1.2D+00 + MO Center= 6.5D-16, 3.2D-17, 7.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.995807 1 Kr dxx 29 -0.685636 1 Kr dzz - 27 -0.310171 1 Kr dyy 18 -0.219212 1 Kr dxx - 23 0.150932 1 Kr dzz - + 24 0.951440 1 Kr dxx 29 -0.780998 1 Kr dzz + 18 -0.209445 1 Kr dxx 23 0.171925 1 Kr dzz + 27 -0.170442 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 4.539777D-01 - MO Center= 1.2D-15, 1.8D-15, 1.2D-15, r^2= 1.2D+00 + MO Center= 3.5D-16, 4.5D-16, -4.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.228730 1 Kr dyz 25 0.656114 1 Kr dxy - 27 0.595952 1 Kr dyy 29 -0.463971 1 Kr dzz - 22 -0.270486 1 Kr dyz - + 27 0.893380 1 Kr dyy 25 0.726282 1 Kr dxy + 29 -0.588625 1 Kr dzz 28 -0.333138 1 Kr dyz + 24 -0.304755 1 Kr dxx 21 -0.196664 1 Kr dyy + 19 -0.159880 1 Kr dxy + Vector 25 Occ=0.000000D+00 E= 4.539777D-01 - MO Center= 2.2D-17, -7.4D-16, -1.6D-16, r^2= 1.2D+00 + MO Center= -4.3D-16, 6.6D-16, 1.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -1.195454 1 Kr dyz 25 1.099426 1 Kr dxy - 27 0.382041 1 Kr dyy 29 -0.285941 1 Kr dzz - 22 0.263161 1 Kr dyz 19 -0.242022 1 Kr dxy - + 25 1.347411 1 Kr dxy 28 -0.816028 1 Kr dyz + 27 -0.454820 1 Kr dyy 19 -0.296612 1 Kr dxy + 29 0.276058 1 Kr dzz 22 0.179636 1 Kr dyz + 24 0.178762 1 Kr dxx + Vector 26 Occ=0.000000D+00 E= 4.539777D-01 - MO Center= 1.1D-16, -2.3D-16, 3.0D-16, r^2= 1.2D+00 + MO Center= -3.6D-16, -9.5D-16, -4.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.697176 1 Kr dxz 20 -0.373607 1 Kr dxz - 25 -0.281921 1 Kr dxy 27 0.201044 1 Kr dyy - 29 -0.160541 1 Kr dzz - + 28 1.516506 1 Kr dyz 25 0.877552 1 Kr dxy + 22 -0.333836 1 Kr dyz 19 -0.193180 1 Kr dxy + 26 0.177399 1 Kr dxz + Vector 27 Occ=0.000000D+00 E= 4.539777D-01 - MO Center= 6.8D-16, -8.3D-16, 3.8D-16, r^2= 1.2D+00 + MO Center= -2.1D-15, 3.0D-16, 1.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.182108 1 Kr dxy 27 -0.633300 1 Kr dyy - 29 0.495890 1 Kr dzz 26 0.480452 1 Kr dxz - 28 0.395594 1 Kr dyz 19 -0.260223 1 Kr dxy - + 26 1.749452 1 Kr dxz 20 -0.385115 1 Kr dxz + 28 -0.168378 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 1.714701D+00 - MO Center= 1.9D-16, 1.2D-17, 4.2D-16, r^2= 1.7D+00 + MO Center= -5.4D-18, 1.7D-16, 6.0D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.052774 1 Kr s 24 -1.976532 1 Kr dxx 27 -1.976532 1 Kr dyy 29 -1.976532 1 Kr dzz 3 -0.944097 1 Kr s 4 -0.505327 1 Kr s 2 -0.159342 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.229843D+00 + MO Center= -2.3D-16, -1.1D-16, 3.6D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.904299 1 Kr py 9 -0.498969 1 Kr px + 7 -0.372387 1 Kr py 11 0.354316 1 Kr pz + 6 0.205474 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.229843D+00 + MO Center= 4.0D-16, 1.5D-16, 1.1D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.951115 1 Kr px 6 -0.391666 1 Kr px + 11 0.384120 1 Kr pz 10 0.374298 1 Kr py + 8 -0.158179 1 Kr pz 7 -0.154135 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.180694D+00 + MO Center= -2.9D-18, -7.1D-18, 1.3D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.883407 1 Kr dzz 18 0.831750 1 Kr dxx + + Vector 11 Occ=1.000000D+00 E=-3.180694D+00 + MO Center= 2.6D-17, 4.1D-17, -7.3D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.988909 1 Kr dyy 18 -0.543128 1 Kr dxx + 23 -0.445781 1 Kr dzz + + Vector 12 Occ=1.000000D+00 E=-3.180694D+00 + MO Center= -8.6D-18, -6.5D-17, -6.6D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.702555 1 Kr dyz 20 0.207324 1 Kr dxz + + Vector 13 Occ=1.000000D+00 E=-3.180694D+00 + MO Center= 9.4D-17, -5.2D-17, 2.0D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.632652 1 Kr dxy 20 -0.522333 1 Kr dxz + + Vector 14 Occ=1.000000D+00 E=-3.180694D+00 + MO Center= -5.6D-17, -1.9D-17, -7.7D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.625751 1 Kr dxz 19 0.529570 1 Kr dxy + 22 -0.176693 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-8.231001D-01 + MO Center= 6.4D-18, -5.8D-16, -6.9D-16, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.690944 1 Kr s 3 0.475359 1 Kr s + 5 -0.430689 1 Kr s 2 0.175269 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.465542D-01 + MO Center= 1.0D-15, -3.1D-16, -6.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.822764 1 Kr pz 11 0.380709 1 Kr pz + 13 -0.263545 1 Kr py 17 0.239891 1 Kr pz + 12 -0.218016 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.465542D-01 + MO Center= 4.3D-16, 1.4D-15, 8.6D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.847898 1 Kr py 10 0.392339 1 Kr py + 14 0.273736 1 Kr pz 16 0.247220 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-3.465542D-01 + MO Center= 1.9D-16, -4.3D-16, 2.4D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.863904 1 Kr px 9 0.399745 1 Kr px + 15 0.251887 1 Kr px 14 0.205074 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 2.508560D-01 + MO Center= 2.4D-15, -4.2D-14, -1.4D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.271299 1 Kr py 13 -1.097523 1 Kr py + 10 -0.358522 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 2.508560D-01 + MO Center= -1.9D-14, -1.1D-15, 2.0D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.264674 1 Kr px 12 -1.091804 1 Kr px + 9 -0.356654 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.508560D-01 + MO Center= 6.5D-16, 1.4D-16, 9.0D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.266892 1 Kr pz 14 -1.093718 1 Kr pz + 11 -0.357279 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 2.729932D-01 + MO Center= 1.5D-14, 4.3D-14, -9.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.524542 1 Kr s 4 1.899498 1 Kr s + 24 -0.695509 1 Kr dxx 27 -0.695509 1 Kr dyy + 29 -0.695509 1 Kr dzz 3 -0.307704 1 Kr s + 2 0.192106 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.539777D-01 + MO Center= 9.7D-17, 1.8D-17, -8.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.909000 1 Kr dxx 29 -0.845329 1 Kr dzz + 18 -0.200102 1 Kr dxx 23 0.186086 1 Kr dzz + 25 0.153797 1 Kr dxy + + Vector 24 Occ=0.000000D+00 E= 4.539777D-01 + MO Center= 2.2D-16, -5.4D-16, 8.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.013236 1 Kr dyy 29 -0.554500 1 Kr dzz + 24 -0.458736 1 Kr dxx 21 -0.223048 1 Kr dyy + + Vector 25 Occ=0.000000D+00 E= 4.539777D-01 + MO Center= -2.1D-16, 4.7D-16, 2.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.601892 1 Kr dyz 26 -0.724287 1 Kr dxz + 22 -0.352632 1 Kr dyz 20 0.159441 1 Kr dxz + + Vector 26 Occ=0.000000D+00 E= 4.539777D-01 + MO Center= -3.2D-16, -1.6D-16, 4.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.590167 1 Kr dxz 28 0.694308 1 Kr dyz + 20 -0.350051 1 Kr dxz 25 -0.323462 1 Kr dxy + 22 -0.152841 1 Kr dyz + + Vector 27 Occ=0.000000D+00 E= 4.539777D-01 + MO Center= -4.8D-16, 2.8D-16, -7.1D-20, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.718215 1 Kr dxy 19 -0.378239 1 Kr dxy + 26 0.247572 1 Kr dxz 28 0.241942 1 Kr dyz + + Vector 28 Occ=0.000000D+00 E= 1.714701D+00 + MO Center= 4.8D-17, 3.4D-16, -7.4D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.052774 1 Kr s 24 -1.976532 1 Kr dxx + 27 -1.976532 1 Kr dyy 29 -1.976532 1 Kr dzz + 3 -0.944097 1 Kr s 4 -0.505327 1 Kr s + 2 -0.159342 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.4s wall: 5.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 9 7 10 + overlap 1.000 1.000 0.932 0.885 0.917 1.000 0.995 0.995 0.993 0.861 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 0.858 0.918 0.908 0.989 1.000 0.980 0.871 0.891 0.994 0.888 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 27 25 26 28 29 + overlap 0.894 1.000 0.988 0.902 0.712 0.705 0.861 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.37E-4 2.41E-4 2.43E-4 4.85E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.27E-2 6.30E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.50 0.51 0.51 0.51 0.51 0.51 0.10 0.0 0.0 0.0 +dft:xcrho 35 50 70 7.60E-2 8.07E-2 8.30E-2 7.69E-2 8.04E-2 8.26E-2 1.18E-3 0.0 0.0 0.0 +dft:tabcd 35 50 70 0.11 0.11 0.12 0.11 0.11 0.11 1.62E-3 0.0 0.0 0.0 +dft:ebf 35 50 70 3.10E-2 3.45E-2 4.00E-2 3.38E-2 3.54E-2 3.71E-2 5.31E-4 0.0 0.0 0.0 +dft:excf 35 50 70 0.12 0.12 0.13 0.12 0.13 0.13 1.90E-3 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.75E-3 2.00E-3 1.50E-3 1.50E-3 1.51E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 4.08E-5 4.51E-5 9.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 1.22E-3 1.22E-3 1.23E-3 1.23E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 4.05E-3 4.05E-3 4.06E-3 8.11E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.50 0.51 0.51 0.51 0.51 0.51 0.10 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 3.07E-3 3.15E-3 3.17E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 6.50E-3 7.00E-3 7.32E-3 7.34E-3 7.34E-3 7.34E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.58 0.59 0.59 0.59 0.59 0.59 0.59 0.0 0.0 0.0 +dft:total 1 1 1 0.59 0.60 0.60 0.61 0.61 0.61 0.61 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.30D-04s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F T 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F T T F 0.000000 1.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 T T F F F 1.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -30862,12 +53458,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.000 + HCTHP1/4 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -30879,7 +53476,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -30894,7 +53491,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -30903,17 +53500,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTHP14 (G Menconi, PJ Wilson, DJ Tozer, J.Chem.Phys. 114, 3958 (2001) doi:10.1063/1.1342776) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -30922,211 +53514,516 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 50.7 + Time prior to 1st pass: 50.7 - Time after variat. SCF: 518.5 - Time prior to 1st pass: 518.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.2810375463 -2.75D+03 1.13D-02 1.83D+00 519.5 - d= 0,ls=0.0,diis 2 -2753.2867521035 -5.71D-03 6.00D-03 3.78D-03 520.4 - d= 0,ls=0.0,diis 3 -2753.2870194787 -2.67D-04 2.49D-03 2.86D-03 521.4 - d= 0,ls=0.0,diis 4 -2753.2874501436 -4.31D-04 9.89D-05 2.96D-06 522.3 - d= 0,ls=0.0,diis 5 -2753.2874506883 -5.45D-07 1.22D-06 4.17D-10 523.3 + d= 0,ls=0.0,diis 1 -2753.2810371114 -2.75D+03 5.64D-03 4.57D-01 50.8 + 5.64D-03 4.57D-01 + d= 0,ls=0.0,diis 2 -2753.2867516854 -5.71D-03 3.00D-03 9.46D-04 50.9 + 3.00D-03 9.46D-04 + d= 0,ls=0.0,diis 3 -2753.2870194918 -2.68D-04 1.25D-03 7.16D-04 51.0 + 1.25D-03 7.16D-04 + d= 0,ls=0.0,diis 4 -2753.2874501434 -4.31D-04 4.95D-05 7.39D-07 51.1 + 4.95D-05 7.39D-07 + d= 0,ls=0.0,diis 5 -2753.2874506876 -5.44D-07 6.08D-07 1.04D-10 51.2 + 6.08D-07 1.04D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.287450688267 - One electron energy = -3828.404013157191 - Coulomb energy = 1170.561523961793 - Exchange-Corr. energy = -95.444961492868 + Total DFT energy = -2753.287450687622 + One electron energy = -3828.404012519909 + Coulomb energy = 1170.561523281015 + Exchange-Corr. energy = -95.444961448728 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987993 - Total iterative time = 4.8s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.202090D+00 - MO Center= -1.1D-16, 3.8D-17, 2.0D-17, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.202090D+00 + MO Center= 3.1D-17, -7.3D-17, 5.3D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.054313 1 Kr pz 8 -0.434892 1 Kr pz - 9 -0.278707 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-7.202090D+00 - MO Center= -8.5D-17, 3.9D-17, 1.4D-17, r^2= 9.7D-02 + 11 -0.791777 1 Kr pz 9 0.749864 1 Kr px + 8 0.326599 1 Kr pz 6 -0.309310 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.202090D+00 + MO Center= -1.3D-16, 9.6D-18, 3.0D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.089902 1 Kr py 7 -0.449572 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.162468D+00 - MO Center= 3.2D-17, -4.3D-18, -6.4D-17, r^2= 1.1D-01 + 9 0.725381 1 Kr px 11 0.682171 1 Kr pz + 10 0.444686 1 Kr py 6 -0.299211 1 Kr px + 8 -0.281387 1 Kr pz 7 -0.183428 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.162468D+00 + MO Center= -5.3D-17, -4.4D-17, -1.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.709838 1 Kr dxz 19 0.191764 1 Kr dxy - - Vector 11 Occ=2.000000D+00 E=-3.162468D+00 - MO Center= -5.6D-18, 6.8D-18, -1.3D-18, r^2= 1.1D-01 + 18 0.981214 1 Kr dxx 23 -0.624640 1 Kr dzz + 21 -0.356574 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.162468D+00 + MO Center= -2.1D-18, -3.8D-17, -5.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.679077 1 Kr dxy 22 0.318927 1 Kr dyz - 20 -0.189539 1 Kr dxz - - Vector 12 Occ=2.000000D+00 E=-3.162468D+00 - MO Center= 3.5D-18, -5.1D-17, -2.2D-17, r^2= 1.1D-01 + 22 0.970235 1 Kr dyz 21 -0.767158 1 Kr dyy + 23 0.630929 1 Kr dzz + + Vector 12 Occ=1.000000D+00 E=-3.162468D+00 + MO Center= -5.7D-18, 8.0D-17, 2.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.691687 1 Kr dyz 19 -0.318441 1 Kr dxy - - Vector 13 Occ=2.000000D+00 E=-3.162468D+00 - MO Center= 1.1D-17, 7.8D-17, 6.1D-17, r^2= 1.1D-01 + 22 1.420454 1 Kr dyz 21 0.517172 1 Kr dyy + 23 -0.445901 1 Kr dzz + + Vector 13 Occ=1.000000D+00 E=-3.162468D+00 + MO Center= -1.1D-17, 1.0D-16, -1.2D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.952944 1 Kr dyy 23 -0.717802 1 Kr dzz - 18 -0.235142 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.162468D+00 - MO Center= 2.0D-16, -1.6D-19, 5.7D-17, r^2= 1.1D-01 + 20 1.312547 1 Kr dxz 19 -1.109227 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.162468D+00 + MO Center= -1.8D-17, 5.8D-17, 5.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.965165 1 Kr dxx 23 -0.685942 1 Kr dzz - 21 -0.279223 1 Kr dyy - - Vector 15 Occ=2.000000D+00 E=-8.459619D-01 - MO Center= -5.0D-17, -2.3D-16, -3.2D-16, r^2= 8.2D-01 + 19 1.310922 1 Kr dxy 20 1.112552 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-8.459619D-01 + MO Center= -7.6D-16, -3.7D-16, 7.7D-17, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.685412 1 Kr s 3 0.483422 1 Kr s 5 -0.437683 1 Kr s 2 0.175294 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.695655D-01 - MO Center= 4.6D-16, 5.4D-16, -2.1D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.695655D-01 + MO Center= -1.1D-15, 1.2D-15, 7.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.753271 1 Kr py 14 0.467640 1 Kr pz - 10 0.350414 1 Kr py 16 0.219937 1 Kr py - 11 0.217541 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-3.695655D-01 - MO Center= -6.3D-17, -3.4D-16, 1.9D-16, r^2= 1.2D+00 + 12 0.532403 1 Kr px 14 0.518884 1 Kr pz + 13 0.490702 1 Kr py 9 0.247668 1 Kr px + 11 0.241379 1 Kr pz 10 0.228270 1 Kr py + 15 0.155449 1 Kr px 17 0.151501 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-3.695655D-01 + MO Center= -2.9D-16, -8.8D-16, -5.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.755952 1 Kr pz 13 -0.455599 1 Kr py - 11 0.351661 1 Kr pz 17 0.220720 1 Kr pz - 10 -0.211940 1 Kr py - - Vector 18 Occ=2.000000D+00 E=-3.695655D-01 - MO Center= 1.9D-16, 1.8D-16, -3.7D-16, r^2= 1.2D+00 + 12 0.708859 1 Kr px 13 -0.441833 1 Kr py + 9 0.329754 1 Kr px 14 -0.309492 1 Kr pz + 15 0.206969 1 Kr px 10 -0.205536 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-3.695655D-01 + MO Center= 6.6D-16, -8.0D-17, 3.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.878440 1 Kr px 9 0.408641 1 Kr px - 15 0.256483 1 Kr px - + 14 -0.654566 1 Kr pz 13 0.597894 1 Kr py + 11 -0.304497 1 Kr pz 10 0.278134 1 Kr py + 17 -0.191117 1 Kr pz 16 0.174570 1 Kr py + Vector 19 Occ=0.000000D+00 E= 2.414957D-01 - MO Center= 1.3D-14, -6.5D-15, -7.5D-14, r^2= 3.6D+00 + MO Center= -3.5D-14, -1.1D-13, 1.5D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.252702 1 Kr pz 14 -1.081725 1 Kr pz - 11 -0.354980 1 Kr pz 15 -0.201803 1 Kr px - 12 0.174259 1 Kr px - + 16 1.210146 1 Kr py 13 -1.044977 1 Kr py + 15 0.396459 1 Kr px 10 -0.342921 1 Kr py + 12 -0.342348 1 Kr px + Vector 20 Occ=0.000000D+00 E= 2.414957D-01 - MO Center= -7.2D-14, -5.4D-15, -1.1D-14, r^2= 3.6D+00 + MO Center= -6.2D-15, 2.6D-15, 6.1D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.255985 1 Kr px 12 -1.084560 1 Kr px - 9 -0.355911 1 Kr px 17 0.195646 1 Kr pz - 14 -0.168943 1 Kr pz - + 17 1.265108 1 Kr pz 14 -1.092438 1 Kr pz + 11 -0.358496 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 2.414957D-01 - MO Center= -4.0D-15, 6.9D-14, -6.4D-15, r^2= 3.6D+00 + MO Center= -1.0D-13, 3.2D-14, -1.2D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.266499 1 Kr py 13 -1.093639 1 Kr py - 10 -0.358890 1 Kr py - + 15 1.202648 1 Kr px 12 -1.038502 1 Kr px + 16 -0.392743 1 Kr py 9 -0.340797 1 Kr px + 13 0.339139 1 Kr py + Vector 22 Occ=0.000000D+00 E= 2.462416D-01 - MO Center= 6.3D-14, -5.8D-14, 9.3D-14, r^2= 2.7D+00 + MO Center= 1.4D-13, 6.9D-14, -4.9D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.499761 1 Kr s 4 1.904388 1 Kr s 24 -0.683848 1 Kr dxx 27 -0.683848 1 Kr dyy - 29 -0.683848 1 Kr dzz 3 -0.302081 1 Kr s + 29 -0.683848 1 Kr dzz 3 -0.302082 1 Kr s 2 0.194175 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.304563D-01 - MO Center= -2.0D-16, -1.1D-16, -3.1D-16, r^2= 1.2D+00 + MO Center= 1.7D-15, 3.7D-16, -1.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.976629 1 Kr dxx 29 -0.740370 1 Kr dzz - 27 -0.236259 1 Kr dyy 18 -0.217507 1 Kr dxx - 23 0.164889 1 Kr dzz - + 24 1.012984 1 Kr dxx 27 -0.578100 1 Kr dyy + 29 -0.434884 1 Kr dzz 18 -0.225604 1 Kr dxx + Vector 24 Occ=0.000000D+00 E= 4.304563D-01 - MO Center= 1.0D-18, -2.2D-17, 2.3D-16, r^2= 1.2D+00 + MO Center= 3.0D-17, 3.1D-17, -5.5D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.991225 1 Kr dyy 29 -0.700201 1 Kr dzz - 24 -0.291024 1 Kr dxx 21 -0.220758 1 Kr dyy - 23 0.155943 1 Kr dzz - + 29 -0.822022 1 Kr dzz 27 0.763620 1 Kr dyy + 28 0.758709 1 Kr dyz 23 0.183074 1 Kr dzz + 21 -0.170068 1 Kr dyy 22 -0.168974 1 Kr dyz + Vector 25 Occ=0.000000D+00 E= 4.304563D-01 - MO Center= -2.7D-16, 1.2D-15, 1.7D-16, r^2= 1.2D+00 + MO Center= 7.4D-17, 7.9D-17, -6.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.748531 1 Kr dxy 19 -0.389419 1 Kr dxy - 26 0.230939 1 Kr dxz - + 26 1.285785 1 Kr dxz 28 -0.881923 1 Kr dyz + 25 -0.643510 1 Kr dxy 20 -0.286360 1 Kr dxz + 29 -0.284219 1 Kr dzz 27 0.226524 1 Kr dyy + 22 0.196415 1 Kr dyz + Vector 26 Occ=0.000000D+00 E= 4.304563D-01 - MO Center= 1.1D-17, -2.7D-17, 1.7D-16, r^2= 1.2D+00 + MO Center= 1.2D-18, 6.2D-16, 3.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.748899 1 Kr dxz 20 -0.389501 1 Kr dxz - 25 -0.233143 1 Kr dxy - + 26 1.191628 1 Kr dxz 28 1.118406 1 Kr dyz + 25 0.503571 1 Kr dxy 20 -0.265390 1 Kr dxz + 22 -0.249083 1 Kr dyz 27 -0.223399 1 Kr dyy + 29 0.214008 1 Kr dzz + Vector 27 Occ=0.000000D+00 E= 4.304563D-01 - MO Center= -6.3D-18, -3.6D-16, 1.5D-16, r^2= 1.2D+00 + MO Center= -8.3D-16, 2.8D-16, 4.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.763128 1 Kr dyz 22 -0.392670 1 Kr dyz - - Vector 28 Occ=0.000000D+00 E= 1.700484D+00 - MO Center= 6.2D-17, -2.9D-16, -6.3D-17, r^2= 1.7D+00 + 25 1.562396 1 Kr dxy 28 -0.713648 1 Kr dyz + 19 -0.347965 1 Kr dxy 29 -0.217340 1 Kr dzz + 22 0.158938 1 Kr dyz + + Vector 28 Occ=0.000000D+00 E= 1.700485D+00 + MO Center= -1.4D-16, 1.4D-16, -1.7D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.071857 1 Kr s 24 -1.979669 1 Kr dxx 27 -1.979669 1 Kr dyy 29 -1.979669 1 Kr dzz 3 -0.954979 1 Kr s 4 -0.492491 1 Kr s 2 -0.158314 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.202090D+00 + MO Center= -1.2D-16, -1.6D-16, 3.1D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.042054 1 Kr py 7 -0.429835 1 Kr py + 9 0.259632 1 Kr px 11 -0.189720 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.202090D+00 + MO Center= 1.4D-17, -5.2D-17, -6.7D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.947116 1 Kr pz 9 0.539259 1 Kr px + 8 -0.390675 1 Kr pz 6 -0.222438 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.162468D+00 + MO Center= 4.5D-18, 1.1D-16, -6.5D-19, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.878237 1 Kr dxx 21 -0.841969 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.162468D+00 + MO Center= 6.5D-18, -5.5D-18, -3.0D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.973385 1 Kr dzz 21 -0.519465 1 Kr dyy + 18 -0.453920 1 Kr dxx 19 0.317940 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.162468D+00 + MO Center= 3.4D-18, 6.5D-18, -2.5D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.537319 1 Kr dyz 20 0.769691 1 Kr dxz + + Vector 13 Occ=1.000000D+00 E=-3.162468D+00 + MO Center= 4.0D-17, -1.1D-17, -7.5D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.526560 1 Kr dxz 22 -0.761379 1 Kr dyz + 19 -0.221890 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.162468D+00 + MO Center= 7.2D-17, 1.2D-16, 1.6D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.676638 1 Kr dxy 23 -0.188907 1 Kr dzz + 20 0.158471 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-8.459619D-01 + MO Center= -7.8D-16, -2.5D-16, 1.0D-16, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.685412 1 Kr s 3 0.483422 1 Kr s + 5 -0.437683 1 Kr s 2 0.175294 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.695655D-01 + MO Center= 8.4D-16, 4.5D-16, 4.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.772765 1 Kr px 13 0.427528 1 Kr py + 9 0.359482 1 Kr px 15 0.225628 1 Kr px + 10 0.198882 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-3.695655D-01 + MO Center= -7.7D-16, 6.1D-16, -5.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.719846 1 Kr py 12 -0.441043 1 Kr px + 10 0.334865 1 Kr py 14 0.284228 1 Kr pz + 16 0.210177 1 Kr py 9 -0.205169 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-3.695655D-01 + MO Center= -4.3D-16, -9.1D-17, 1.3D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.836158 1 Kr pz 11 0.388972 1 Kr pz + 13 -0.304178 1 Kr py 17 0.244138 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 2.414957D-01 + MO Center= -3.4D-15, -6.9D-14, -2.3D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.211201 1 Kr py 13 -1.045888 1 Kr py + 17 0.389406 1 Kr pz 10 -0.343220 1 Kr py + 14 -0.336257 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.414957D-01 + MO Center= 3.6D-14, -2.7D-14, 7.8D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.106589 1 Kr pz 14 -0.955555 1 Kr pz + 15 0.503615 1 Kr px 12 -0.434878 1 Kr px + 16 -0.378913 1 Kr py 13 0.327197 1 Kr py + 11 -0.313576 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 2.414957D-01 + MO Center= -1.6D-13, -1.4D-14, 6.8D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.168340 1 Kr px 12 -1.008877 1 Kr px + 17 -0.495546 1 Kr pz 14 0.427911 1 Kr pz + 9 -0.331075 1 Kr px + + Vector 22 Occ=0.000000D+00 E= 2.462416D-01 + MO Center= 1.3D-13, 1.1D-13, -1.2D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.499761 1 Kr s 4 1.904388 1 Kr s + 24 -0.683848 1 Kr dxx 27 -0.683848 1 Kr dyy + 29 -0.683848 1 Kr dzz 3 -0.302082 1 Kr s + 2 0.194175 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.304563D-01 + MO Center= -3.1D-17, -2.1D-16, -2.1D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.746617 1 Kr dyz 22 -0.388993 1 Kr dyz + + Vector 24 Occ=0.000000D+00 E= 4.304563D-01 + MO Center= 1.0D-15, 3.7D-16, 7.0D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.945004 1 Kr dxx 27 -0.784006 1 Kr dyy + 28 -0.218357 1 Kr dyz 18 -0.210464 1 Kr dxx + 21 0.174608 1 Kr dyy 29 -0.160998 1 Kr dzz + + Vector 25 Occ=0.000000D+00 E= 4.304563D-01 + MO Center= 3.0D-16, -2.1D-15, 2.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.000553 1 Kr dzz 27 -0.635139 1 Kr dyy + 24 -0.365414 1 Kr dxx 23 -0.222835 1 Kr dzz + 25 -0.184336 1 Kr dxy + + Vector 26 Occ=0.000000D+00 E= 4.304563D-01 + MO Center= 1.3D-15, -8.8D-16, -1.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.742367 1 Kr dxy 19 -0.388047 1 Kr dxy + 26 0.195722 1 Kr dxz + + Vector 27 Occ=0.000000D+00 E= 4.304563D-01 + MO Center= 3.4D-16, -5.4D-17, 4.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.752738 1 Kr dxz 20 -0.390356 1 Kr dxz + 25 -0.199721 1 Kr dxy + + Vector 28 Occ=0.000000D+00 E= 1.700485D+00 + MO Center= -7.6D-17, 1.7D-16, -3.0D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.071857 1 Kr s 24 -1.979669 1 Kr dxx + 27 -1.979669 1 Kr dyy 29 -1.979669 1 Kr dzz + 3 -0.954979 1 Kr s 4 -0.492491 1 Kr s + 2 -0.158314 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.4s wall: 5.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 8 7 9 10 + overlap 1.000 1.000 0.822 0.918 0.838 1.000 0.853 0.914 0.886 0.799 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 0.658 0.771 0.759 0.807 1.000 0.859 0.906 0.914 0.915 0.808 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 24 25 27 23 26 28 29 + overlap 0.796 1.000 0.948 0.869 0.780 0.687 0.882 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.39E-4 2.40E-4 2.41E-4 4.82E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.27E-2 6.40E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.50 0.50 0.51 0.51 0.51 0.51 0.10 0.0 0.0 0.0 +dft:xcrho 35 50 70 7.60E-2 7.92E-2 8.30E-2 7.92E-2 8.06E-2 8.26E-2 1.18E-3 0.0 0.0 0.0 +dft:tabcd 35 50 70 0.10 0.11 0.12 0.11 0.11 0.12 1.68E-3 0.0 0.0 0.0 +dft:ebf 35 50 70 3.30E-2 3.55E-2 3.80E-2 3.37E-2 3.55E-2 3.70E-2 5.28E-4 0.0 0.0 0.0 +dft:excf 35 50 70 0.12 0.13 0.13 0.12 0.13 0.13 1.84E-3 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 9.99E-4 1.00E-3 1.48E-3 1.49E-3 1.49E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 9.99E-4 1.00E-3 1.00E-3 3.91E-5 4.51E-5 5.01E-5 1.00E-5 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 1.21E-3 1.21E-3 1.21E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 4.00E-3 4.00E-3 4.01E-3 8.01E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.50 0.51 0.51 0.51 0.51 0.51 0.10 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 3.06E-3 3.14E-3 3.17E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.75E-3 7.00E-3 7.54E-3 7.56E-3 7.56E-3 7.56E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.58 0.58 0.59 0.59 0.59 0.59 0.59 0.0 0.0 0.0 +dft:total 1 1 1 0.59 0.60 0.60 0.61 0.61 0.61 0.61 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.30D-04s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F T T F 0.000000 1.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 T T F F F 1.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -31144,12 +54041,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PKZB metaGGA Exchange Functional 1.000 + PKZB99 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -31161,7 +54058,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -31176,7 +54073,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -31185,17 +54082,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PKZB (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -31204,224 +54096,536 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 51.3 + Time prior to 1st pass: 51.3 - Time after variat. SCF: 523.9 - Time prior to 1st pass: 523.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2751.7246106023 -2.75D+03 8.28D-03 6.43D-01 524.9 - d= 0,ls=0.0,diis 2 -2751.7291853333 -4.57D-03 1.62D-03 1.13D-03 525.8 - d= 0,ls=0.0,diis 3 -2751.7292587357 -7.34D-05 6.96D-04 7.40D-05 526.7 - d= 0,ls=0.0,diis 4 -2751.7292693017 -1.06D-05 2.23D-04 2.53D-05 527.6 - d= 0,ls=0.0,diis 5 -2751.7292726695 -3.37D-06 1.32D-07 2.85D-11 528.5 - d= 0,ls=0.0,diis 6 -2751.7292726695 1.36D-12 3.11D-09 5.01D-15 529.4 + d= 0,ls=0.0,diis 1 -2751.7246103495 -2.75D+03 4.14D-03 1.61D-01 51.4 + 4.14D-03 1.61D-01 + d= 0,ls=0.0,diis 2 -2751.7291850931 -4.57D-03 8.10D-04 2.84D-04 51.5 + 8.10D-04 2.84D-04 + d= 0,ls=0.0,diis 3 -2751.7292587367 -7.36D-05 3.48D-04 1.85D-05 51.6 + 3.48D-04 1.85D-05 + d= 0,ls=0.0,diis 4 -2751.7292693011 -1.06D-05 1.12D-04 6.32D-06 51.7 + 1.12D-04 6.32D-06 + d= 0,ls=0.0,diis 5 -2751.7292726686 -3.37D-06 6.76D-08 7.08D-12 51.9 + 6.76D-08 7.08D-12 + d= 0,ls=0.0,diis 6 -2751.7292726686 -5.46D-12 1.50D-09 1.25D-15 52.0 + 1.50D-09 1.25D-15 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2751.729272669486 - One electron energy = -3827.510609855387 - Coulomb energy = 1169.633554083466 - Exchange-Corr. energy = -93.852216897565 + Total DFT energy = -2751.729272668636 + One electron energy = -3827.510609662154 + Coulomb energy = 1169.633553869944 + Exchange-Corr. energy = -93.852216876425 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987458 - Total iterative time = 5.5s + Total iterative time = 0.7s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.141016D+00 - MO Center= 3.3D-16, -4.2D-17, -2.8D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.141016D+00 + MO Center= -1.3D-16, 3.1D-16, 1.7D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.783109 1 Kr pz 9 0.757835 1 Kr px - 8 -0.323091 1 Kr pz 6 -0.312664 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-7.141016D+00 - MO Center= -4.1D-17, 2.9D-17, 3.5D-16, r^2= 9.7D-02 + 9 1.081315 1 Kr px 6 -0.446123 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.141016D+00 + MO Center= -2.4D-17, 4.2D-17, 5.7D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.780794 1 Kr px 11 -0.750266 1 Kr pz - 6 -0.322136 1 Kr px 8 0.309541 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.080278D+00 - MO Center= -6.9D-17, 5.1D-17, -1.3D-17, r^2= 1.1D-01 + 11 0.991830 1 Kr pz 10 -0.435766 1 Kr py + 8 -0.409204 1 Kr pz 7 0.179786 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.080278D+00 + MO Center= -4.2D-18, 4.5D-17, -1.9D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.693224 1 Kr dxy 22 0.301918 1 Kr dyz - - Vector 11 Occ=2.000000D+00 E=-3.080278D+00 - MO Center= 5.0D-18, 1.4D-17, -2.7D-17, r^2= 1.1D-01 + 21 0.968671 1 Kr dyy 23 -0.629465 1 Kr dzz + 18 -0.339206 1 Kr dxx 22 -0.243824 1 Kr dyz + + Vector 11 Occ=1.000000D+00 E=-3.080278D+00 + MO Center= -2.1D-17, -3.7D-17, -1.1D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.691683 1 Kr dyz 19 -0.298852 1 Kr dxy - - Vector 12 Occ=2.000000D+00 E=-3.080278D+00 - MO Center= 1.5D-16, -1.1D-18, 2.6D-19, r^2= 1.1D-01 + 18 0.885825 1 Kr dxx 23 -0.676709 1 Kr dzz + 22 -0.614147 1 Kr dyz 21 -0.209115 1 Kr dyy + + Vector 12 Occ=1.000000D+00 E=-3.080278D+00 + MO Center= -1.3D-17, 5.1D-17, 1.8D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.716341 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.080278D+00 - MO Center= -8.8D-17, -5.7D-17, 1.1D-16, r^2= 1.1D-01 + 22 1.412029 1 Kr dyz 20 -0.743890 1 Kr dxz + 23 -0.349028 1 Kr dzz 18 0.282513 1 Kr dxx + + Vector 13 Occ=1.000000D+00 E=-3.080278D+00 + MO Center= 1.4D-16, -1.9D-16, -6.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.991651 1 Kr dzz 21 -0.542164 1 Kr dyy - 18 -0.449487 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.080278D+00 - MO Center= -8.2D-17, -2.0D-16, 3.2D-18, r^2= 1.1D-01 + 19 1.472237 1 Kr dxy 20 0.785405 1 Kr dxz + 22 0.405712 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.080278D+00 + MO Center= -4.0D-17, 5.3D-17, -2.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.885744 1 Kr dxx 21 -0.831402 1 Kr dyy - - Vector 15 Occ=2.000000D+00 E=-8.145787D-01 - MO Center= 9.7D-16, 2.2D-16, -6.8D-17, r^2= 8.3D-01 + 20 1.333360 1 Kr dxz 19 -0.889628 1 Kr dxy + 22 0.604820 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-8.145787D-01 + MO Center= 3.7D-15, 3.9D-15, -8.8D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.668611 1 Kr s 3 0.475201 1 Kr s 5 -0.434398 1 Kr s 2 0.172731 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.386996D-01 - MO Center= 7.8D-17, -4.6D-16, -1.7D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.386996D-01 + MO Center= -1.0D-15, 1.9D-15, -5.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.840875 1 Kr px 9 0.392292 1 Kr px - 15 0.252327 1 Kr px 13 -0.232625 1 Kr py - 14 -0.153260 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-3.386996D-01 - MO Center= 3.8D-16, -1.1D-16, -5.2D-17, r^2= 1.2D+00 + 12 0.822747 1 Kr px 9 0.383835 1 Kr px + 14 -0.323900 1 Kr pz 15 0.246887 1 Kr px + 11 -0.151109 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-3.386996D-01 + MO Center= -1.0D-15, -3.5D-15, 4.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.707367 1 Kr pz 13 -0.532882 1 Kr py - 11 0.330007 1 Kr pz 10 -0.248604 1 Kr py - 17 0.212264 1 Kr pz 16 -0.159905 1 Kr py - - Vector 18 Occ=2.000000D+00 E=-3.386996D-01 - MO Center= 5.0D-15, 4.2D-15, 3.8D-15, r^2= 1.2D+00 + 13 0.884196 1 Kr py 10 0.412502 1 Kr py + 16 0.265326 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-3.386996D-01 + MO Center= -2.0D-16, 1.1D-16, -2.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.668279 1 Kr py 14 0.510702 1 Kr pz - 10 0.311771 1 Kr py 12 0.277959 1 Kr px - 11 0.238257 1 Kr pz 16 0.200535 1 Kr py - 17 0.153250 1 Kr pz - + 14 0.824131 1 Kr pz 11 0.384481 1 Kr pz + 12 0.324746 1 Kr px 17 0.247302 1 Kr pz + 9 0.151503 1 Kr px + Vector 19 Occ=0.000000D+00 E= 2.903240D-01 - MO Center= 1.9D-15, -1.5D-15, -4.8D-15, r^2= 3.6D+00 + MO Center= 8.5D-14, 1.9D-14, -2.4D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.127540 1 Kr pz 14 -0.978095 1 Kr pz - 15 -0.443068 1 Kr px 16 0.388683 1 Kr py - 12 0.384343 1 Kr px 13 -0.337167 1 Kr py - 11 -0.321709 1 Kr pz - + 15 1.197140 1 Kr px 12 -1.038469 1 Kr px + 9 -0.341567 1 Kr px 17 -0.337580 1 Kr pz + 14 0.292837 1 Kr pz 16 0.267635 1 Kr py + 13 -0.232162 1 Kr py + Vector 20 Occ=0.000000D+00 E= 2.903240D-01 - MO Center= 1.0D-14, 1.2D-14, -7.3D-16, r^2= 3.6D+00 + MO Center= -8.3D-15, 1.8D-14, -1.6D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.988347 1 Kr py 13 -0.857350 1 Kr py - 15 0.800765 1 Kr px 12 -0.694631 1 Kr px - 10 -0.281994 1 Kr py 9 -0.228474 1 Kr px - + 16 0.917089 1 Kr py 13 -0.795537 1 Kr py + 17 -0.773683 1 Kr pz 14 0.671138 1 Kr pz + 15 -0.423196 1 Kr px 12 0.367105 1 Kr px + 10 -0.261663 1 Kr py 11 0.220747 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 2.903240D-01 - MO Center= 5.0D-15, -4.3D-15, 3.4D-15, r^2= 3.6D+00 + MO Center= 1.4D-14, 1.5D-13, 1.7D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.883854 1 Kr px 12 -0.766707 1 Kr px - 16 -0.700591 1 Kr py 13 0.607734 1 Kr py - 17 0.588818 1 Kr pz 14 -0.510775 1 Kr pz - 9 -0.252180 1 Kr px 10 0.199892 1 Kr py - 11 -0.168001 1 Kr pz - + 17 0.951938 1 Kr pz 16 0.840269 1 Kr py + 14 -0.825767 1 Kr pz 13 -0.728899 1 Kr py + 11 -0.271606 1 Kr pz 10 -0.239745 1 Kr py + Vector 22 Occ=0.000000D+00 E= 3.021014D-01 - MO Center= -1.7D-14, -6.9D-15, 1.7D-15, r^2= 2.7D+00 + MO Center= -9.2D-14, -1.9D-13, -1.3D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.485267 1 Kr s 4 1.910304 1 Kr s 24 -0.678476 1 Kr dxx 27 -0.678476 1 Kr dyy 29 -0.678476 1 Kr dzz 3 -0.294303 1 Kr s 2 0.195457 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.673803D-01 - MO Center= -2.0D-16, -4.0D-16, 7.4D-16, r^2= 1.2D+00 + MO Center= -4.5D-16, 4.3D-16, 1.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.957347 1 Kr dzz 24 -0.702368 1 Kr dxx - 26 -0.330541 1 Kr dxz 27 -0.254979 1 Kr dyy - 23 -0.215333 1 Kr dzz 28 -0.198938 1 Kr dyz - 18 0.157982 1 Kr dxx - + 29 0.931185 1 Kr dzz 27 -0.597725 1 Kr dyy + 26 -0.504721 1 Kr dxz 24 -0.333460 1 Kr dxx + 25 0.334135 1 Kr dxy 28 0.279333 1 Kr dyz + 23 -0.209449 1 Kr dzz + Vector 24 Occ=0.000000D+00 E= 4.673803D-01 - MO Center= -4.8D-15, -2.4D-15, -5.3D-15, r^2= 1.2D+00 + MO Center= 1.5D-16, 1.3D-16, -4.8D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.305178 1 Kr dxy 28 1.133290 1 Kr dyz - 19 -0.293570 1 Kr dxy 22 -0.254908 1 Kr dyz - 26 -0.206566 1 Kr dxz 27 -0.151426 1 Kr dyy - + 25 1.006142 1 Kr dxy 28 0.935361 1 Kr dyz + 24 0.614518 1 Kr dxx 29 -0.350557 1 Kr dzz + 26 -0.296566 1 Kr dxz 27 -0.263962 1 Kr dyy + 19 -0.226309 1 Kr dxy 22 -0.210388 1 Kr dyz + Vector 25 Occ=0.000000D+00 E= 4.673803D-01 - MO Center= -3.2D-16, -2.4D-16, 3.0D-16, r^2= 1.2D+00 + MO Center= 9.5D-16, -2.6D-15, -9.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -1.179003 1 Kr dyz 25 1.161482 1 Kr dxy - 26 0.391429 1 Kr dxz 22 0.265190 1 Kr dyz - 19 -0.261249 1 Kr dxy 27 0.259181 1 Kr dyy - 24 -0.203310 1 Kr dxx - + 25 1.273131 1 Kr dxy 28 -1.129718 1 Kr dyz + 26 0.457978 1 Kr dxz 19 -0.286362 1 Kr dxy + 22 0.254104 1 Kr dyz + Vector 26 Occ=0.000000D+00 E= 4.673803D-01 - MO Center= -9.2D-16, -5.2D-17, 7.3D-16, r^2= 1.2D+00 + MO Center= -1.6D-15, 3.5D-16, -1.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.398234 1 Kr dxz 28 0.594900 1 Kr dyz - 24 -0.463105 1 Kr dxx 27 0.405617 1 Kr dyy - 20 -0.314501 1 Kr dxz 25 -0.204963 1 Kr dxy - + 27 -0.758323 1 Kr dyy 24 0.739644 1 Kr dxx + 28 -0.701211 1 Kr dyz 25 -0.607839 1 Kr dxy + 21 0.170568 1 Kr dyy 18 -0.166366 1 Kr dxx + 22 0.157721 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 4.673803D-01 - MO Center= -3.1D-16, 4.2D-16, -1.9D-16, r^2= 1.2D+00 + MO Center= -1.1D-15, -9.1D-16, 2.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.924860 1 Kr dxz 27 -0.847867 1 Kr dyy - 24 0.537827 1 Kr dxx 29 0.310040 1 Kr dzz - 28 -0.218380 1 Kr dyz 20 -0.208026 1 Kr dxz - 21 0.190709 1 Kr dyy - + 26 1.598023 1 Kr dxz 28 0.628239 1 Kr dyz + 20 -0.359439 1 Kr dxz 29 0.214281 1 Kr dzz + 27 -0.191087 1 Kr dyy + Vector 28 Occ=0.000000D+00 E= 1.772134D+00 - MO Center= 3.8D-16, -8.6D-19, 2.6D-16, r^2= 1.7D+00 + MO Center= 4.9D-16, 1.6D-16, 4.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.084789 1 Kr s 24 -1.981457 1 Kr dxx 27 -1.981457 1 Kr dyy 29 -1.981457 1 Kr dzz 3 -0.959602 1 Kr s 4 -0.491736 1 Kr s 2 -0.158397 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.141016D+00 + MO Center= 1.3D-16, -3.4D-16, -3.4D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.915107 1 Kr py 11 0.539001 1 Kr pz + 7 -0.377550 1 Kr py 9 0.246393 1 Kr px + 8 -0.222378 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.141016D+00 + MO Center= -2.3D-16, -9.0D-17, -2.6D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.718289 1 Kr pz 9 0.580541 1 Kr px + 10 -0.579385 1 Kr py 8 -0.296348 1 Kr pz + 6 -0.239517 1 Kr px 7 0.239040 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.080278D+00 + MO Center= 8.3D-17, 4.4D-17, 2.6D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.969511 1 Kr dxx 23 -0.666005 1 Kr dzz + 21 -0.303506 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.080278D+00 + MO Center= 6.4D-17, 1.3D-16, -2.4D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.173843 1 Kr dyz 21 -0.678452 1 Kr dyy + 23 0.511938 1 Kr dzz 19 -0.223296 1 Kr dxy + 20 -0.181337 1 Kr dxz 18 0.166515 1 Kr dxx + + Vector 12 Occ=1.000000D+00 E=-3.080278D+00 + MO Center= -7.2D-17, 5.1D-17, 2.8D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.199670 1 Kr dyz 21 0.622735 1 Kr dyy + 23 -0.493810 1 Kr dzz 20 0.398376 1 Kr dxz + 19 -0.257703 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.080278D+00 + MO Center= -1.8D-17, -3.9D-16, -1.1D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.620289 1 Kr dxy 20 0.493572 1 Kr dxz + 22 0.278245 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.080278D+00 + MO Center= 3.5D-16, -4.2D-17, 3.1D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.588784 1 Kr dxz 19 -0.462489 1 Kr dxy + 22 -0.252010 1 Kr dyz 21 -0.205601 1 Kr dyy + 23 0.192807 1 Kr dzz + + Vector 15 Occ=1.000000D+00 E=-8.145787D-01 + MO Center= 4.6D-15, 3.7D-15, -4.2D-15, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.668611 1 Kr s 3 0.475201 1 Kr s + 5 -0.434398 1 Kr s 2 0.172731 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.386996D-01 + MO Center= 1.8D-15, -2.7D-15, 5.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.647088 1 Kr pz 13 -0.557425 1 Kr py + 11 0.301885 1 Kr pz 10 -0.260055 1 Kr py + 12 0.235006 1 Kr px 17 0.194176 1 Kr pz + 16 -0.167270 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-3.386996D-01 + MO Center= -2.2D-15, 1.0D-16, -2.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.673392 1 Kr py 14 0.449611 1 Kr pz + 12 0.359259 1 Kr px 10 0.314156 1 Kr py + 11 0.209756 1 Kr pz 16 0.202069 1 Kr py + 9 0.167604 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-3.386996D-01 + MO Center= -1.3D-15, 1.7D-15, -1.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.774841 1 Kr px 14 -0.404724 1 Kr pz + 9 0.361485 1 Kr px 15 0.232512 1 Kr px + 11 -0.188815 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 2.903240D-01 + MO Center= 1.3D-14, 1.7D-13, -2.0D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.259822 1 Kr py 13 -1.092844 1 Kr py + 10 -0.359451 1 Kr py 17 -0.154818 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.903240D-01 + MO Center= -3.3D-14, 1.5D-14, 1.0D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.205090 1 Kr pz 14 -1.045366 1 Kr pz + 15 -0.369232 1 Kr px 11 -0.343835 1 Kr pz + 12 0.320294 1 Kr px 16 0.173662 1 Kr py + 13 -0.150645 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 2.903240D-01 + MO Center= 5.6D-14, -1.0D-15, 1.8D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.214408 1 Kr px 12 -1.053449 1 Kr px + 17 0.377521 1 Kr pz 9 -0.346494 1 Kr px + 14 -0.327484 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 3.021014D-01 + MO Center= -3.7D-14, -1.8D-13, -9.9D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.485267 1 Kr s 4 1.910304 1 Kr s + 24 -0.678476 1 Kr dxx 27 -0.678476 1 Kr dyy + 29 -0.678476 1 Kr dzz 3 -0.294303 1 Kr s + 2 0.195457 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.673803D-01 + MO Center= -1.3D-16, 6.6D-16, -8.1D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.359625 1 Kr dyz 26 -0.898545 1 Kr dxz + 25 -0.609947 1 Kr dxy 22 -0.305817 1 Kr dyz + 20 0.202107 1 Kr dxz 24 0.170503 1 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.673803D-01 + MO Center= 5.1D-16, 6.6D-17, 5.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.470399 1 Kr dxz 28 0.740537 1 Kr dyz + 24 0.334262 1 Kr dxx 20 -0.330733 1 Kr dxz + 25 -0.231122 1 Kr dxy 27 -0.231338 1 Kr dyy + 22 -0.166567 1 Kr dyz + + Vector 25 Occ=0.000000D+00 E= 4.673803D-01 + MO Center= -3.1D-16, -8.5D-16, -5.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.942546 1 Kr dzz 24 -0.612258 1 Kr dxx + 28 0.465205 1 Kr dyz 25 0.370767 1 Kr dxy + 27 -0.330288 1 Kr dyy 23 -0.212004 1 Kr dzz + + Vector 26 Occ=0.000000D+00 E= 4.673803D-01 + MO Center= -5.1D-16, -3.3D-15, -8.1D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.896394 1 Kr dyy 24 -0.719841 1 Kr dxx + 25 -0.420519 1 Kr dxy 26 0.352375 1 Kr dxz + 28 0.329900 1 Kr dyz 21 -0.201623 1 Kr dyy + 29 -0.176553 1 Kr dzz 18 0.161912 1 Kr dxx + + Vector 27 Occ=0.000000D+00 E= 4.673803D-01 + MO Center= -6.1D-16, 1.1D-16, -7.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.541367 1 Kr dxy 28 0.627171 1 Kr dyz + 19 -0.346695 1 Kr dxy 29 -0.320334 1 Kr dzz + 27 0.251855 1 Kr dyy + + Vector 28 Occ=0.000000D+00 E= 1.772134D+00 + MO Center= 3.8D-16, 8.6D-16, 1.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.084789 1 Kr s 24 -1.981457 1 Kr dxx + 27 -1.981457 1 Kr dyy 29 -1.981457 1 Kr dzz + 3 -0.959602 1 Kr s 4 -0.491736 1 Kr s + 2 -0.158397 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 6.1s wall: 6.1s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 7 9 11 + overlap 1.000 1.000 0.873 0.869 0.934 1.000 0.951 0.738 0.752 0.801 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 13 14 15 18 17 16 21 19 + overlap 0.940 0.595 0.976 0.789 1.000 0.970 0.751 0.780 0.813 0.765 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 25 27 23 26 24 28 29 + overlap 0.780 1.000 0.882 0.749 0.882 0.761 0.915 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.93E-4 2.96E-4 2.99E-4 4.99E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.20E-2 6.30E-2 6.42E-2 6.42E-2 6.42E-2 6.42E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.67 0.68 0.68 0.69 0.69 0.69 0.11 0.0 0.0 0.0 +dft:xcrho 54 60 66 0.22 0.22 0.23 0.22 0.22 0.23 3.49E-3 0.0 0.0 0.0 +dft:tabcd 54 60 66 0.13 0.14 0.15 0.14 0.14 0.15 2.27E-3 0.0 0.0 0.0 +dft:ebf 54 60 66 4.00E-2 4.25E-2 4.40E-2 4.16E-2 4.27E-2 4.43E-2 6.71E-4 0.0 0.0 0.0 +dft:excf 54 60 66 7.80E-2 8.65E-2 9.30E-2 8.31E-2 8.71E-2 9.07E-2 1.37E-3 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 1.76E-3 1.76E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.70E-5 5.05E-5 8.42E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.00E-3 3.00E-3 1.47E-3 1.47E-3 1.47E-3 1.23E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 6.00E-3 6.00E-3 4.84E-3 4.85E-3 4.85E-3 8.08E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.67 0.68 0.68 0.69 0.69 0.69 0.11 0.0 0.0 0.0 +dft:dgemm 91 91 91 6.00E-3 6.00E-3 6.00E-3 3.68E-3 3.78E-3 3.81E-3 4.19E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.00E-3 8.00E-3 7.97E-3 7.99E-3 7.99E-3 7.99E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.76 0.77 0.78 0.78 0.78 0.78 0.78 0.0 0.0 0.0 +dft:total 1 1 1 0.77 0.78 0.79 0.80 0.80 0.80 0.80 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.90D+02 + with a timing overhead of 1.95D-04s + + + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 1.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -31439,12 +54643,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + TPSS metaGGA Exchange Functional 1.000 + TPSS03 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -31456,7 +54660,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -31471,7 +54675,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -31480,17 +54684,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 TPSS (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -31499,214 +54698,532 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 52.1 + Time prior to 1st pass: 52.1 - Time after variat. SCF: 530.0 - Time prior to 1st pass: 530.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.1304546874 -2.75D+03 7.86D-03 2.39D-01 531.0 - d= 0,ls=0.0,diis 2 -2753.1352705234 -4.82D-03 1.46D-03 1.26D-03 531.9 - d= 0,ls=0.0,diis 3 -2753.1353496191 -7.91D-05 5.56D-04 4.38D-05 532.8 - d= 0,ls=0.0,diis 4 -2753.1353553210 -5.70D-06 1.94D-04 1.84D-05 533.8 - d= 0,ls=0.0,diis 5 -2753.1353578349 -2.51D-06 2.12D-07 4.36D-11 534.7 - d= 0,ls=0.0,diis 6 -2753.1353578349 3.64D-12 3.31D-09 6.11D-15 535.6 + d= 0,ls=0.0,diis 1 -2753.1304544346 -2.75D+03 3.93D-03 5.97D-02 52.2 + 3.93D-03 5.97D-02 + d= 0,ls=0.0,diis 2 -2753.1352702808 -4.82D-03 7.31D-04 3.16D-04 52.3 + 7.31D-04 3.16D-04 + d= 0,ls=0.0,diis 3 -2753.1353496199 -7.93D-05 2.78D-04 1.10D-05 52.4 + 2.78D-04 1.10D-05 + d= 0,ls=0.0,diis 4 -2753.1353553205 -5.70D-06 9.69D-05 4.59D-06 52.5 + 9.69D-05 4.59D-06 + d= 0,ls=0.0,diis 5 -2753.1353578341 -2.51D-06 1.07D-07 1.10D-11 52.6 + 1.07D-07 1.10D-11 + d= 0,ls=0.0,diis 6 -2753.1353578341 -4.55D-13 1.78D-09 1.73D-15 52.8 + 1.78D-09 1.73D-15 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.135357834905 - One electron energy = -3827.448427970525 - Coulomb energy = 1169.571970191879 - Exchange-Corr. energy = -95.258900056258 + Total DFT energy = -2753.135357834114 + One electron energy = -3827.448427993579 + Coulomb energy = 1169.571970225069 + Exchange-Corr. energy = -95.258900065604 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987338 - Total iterative time = 5.6s + Total iterative time = 0.7s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.175308D+00 - MO Center= 7.7D-17, 1.3D-17, 3.9D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.175308D+00 + MO Center= 1.0D-16, -2.5D-16, -1.5D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.917060 1 Kr pz 10 -0.527289 1 Kr py - 8 -0.378168 1 Kr pz 9 0.263411 1 Kr px - 7 0.217438 1 Kr py - - Vector 9 Occ=2.000000D+00 E=-7.175308D+00 - MO Center= -1.5D-16, -2.6D-16, 5.9D-17, r^2= 9.7D-02 + 10 1.021261 1 Kr py 7 -0.421137 1 Kr py + 11 0.380450 1 Kr pz 8 -0.156886 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.175308D+00 + MO Center= 1.2D-16, 4.2D-17, -3.4D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.821937 1 Kr px 11 -0.519499 1 Kr pz - 10 -0.492908 1 Kr py 6 -0.338942 1 Kr px - 8 0.214226 1 Kr pz 7 0.203260 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.089612D+00 - MO Center= 3.9D-17, -1.7D-17, -2.5D-17, r^2= 1.1D-01 + 11 0.776602 1 Kr pz 9 0.700538 1 Kr px + 8 -0.320247 1 Kr pz 10 -0.307498 1 Kr py + 6 -0.288881 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.089612D+00 + MO Center= -1.5D-16, 2.4D-20, 1.2D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.431353 1 Kr dxz 19 0.933380 1 Kr dxy - 22 0.198761 1 Kr dyz - - Vector 11 Occ=2.000000D+00 E=-3.089612D+00 - MO Center= -3.6D-17, -7.3D-17, 5.6D-17, r^2= 1.1D-01 + 18 0.863256 1 Kr dxx 23 -0.855241 1 Kr dzz + + Vector 11 Occ=1.000000D+00 E=-3.089612D+00 + MO Center= 5.5D-17, -2.0D-16, 3.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.423260 1 Kr dxy 20 -0.951562 1 Kr dxz - 22 0.168383 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.089612D+00 - MO Center= 2.1D-17, -8.1D-17, -1.3D-16, r^2= 1.1D-01 + 21 0.943156 1 Kr dyy 23 -0.490197 1 Kr dzz + 18 -0.452959 1 Kr dxx 19 -0.428523 1 Kr dxy + 22 0.325518 1 Kr dyz + + Vector 12 Occ=1.000000D+00 E=-3.089612D+00 + MO Center= 4.8D-18, -1.5D-17, -1.4D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.700181 1 Kr dyz 19 -0.250247 1 Kr dxy - - Vector 13 Occ=2.000000D+00 E=-3.089612D+00 - MO Center= 2.6D-18, -8.5D-17, -8.6D-17, r^2= 1.1D-01 + 20 1.314023 1 Kr dxz 22 -0.863962 1 Kr dyz + 19 -0.697357 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.089612D+00 + MO Center= -3.3D-17, -1.9D-16, 3.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.892418 1 Kr dyy 23 -0.823480 1 Kr dzz - - Vector 14 Occ=2.000000D+00 E=-3.089612D+00 - MO Center= 2.0D-16, -7.3D-17, 3.5D-18, r^2= 1.1D-01 + 22 1.349734 1 Kr dyz 19 -0.836356 1 Kr dxy + 20 0.440404 1 Kr dxz 21 -0.282736 1 Kr dyy + 18 0.175145 1 Kr dxx + + Vector 14 Occ=1.000000D+00 E=-3.089612D+00 + MO Center= -1.8D-16, 1.2D-17, 5.5D-19, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.990802 1 Kr dxx 23 -0.555233 1 Kr dzz - 21 -0.435569 1 Kr dyy - - Vector 15 Occ=2.000000D+00 E=-8.276846D-01 - MO Center= -3.0D-16, -1.5D-16, 8.1D-17, r^2= 8.3D-01 + 19 1.259998 1 Kr dxy 20 1.019311 1 Kr dxz + 22 0.530882 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-8.276846D-01 + MO Center= 9.6D-16, 9.9D-17, -1.9D-15, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.672014 1 Kr s 3 0.478777 1 Kr s 5 -0.437290 1 Kr s 2 0.172814 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.464027D-01 - MO Center= -3.4D-16, -1.3D-15, -9.8D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.464027D-01 + MO Center= 4.9D-16, 6.2D-16, 4.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.867222 1 Kr py 10 0.404945 1 Kr py - 16 0.261801 1 Kr py - - Vector 17 Occ=2.000000D+00 E=-3.464027D-01 - MO Center= 1.5D-16, 2.3D-17, 4.2D-16, r^2= 1.2D+00 + 14 0.851185 1 Kr pz 11 0.397457 1 Kr pz + 17 0.256960 1 Kr pz 12 0.224874 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.464027D-01 + MO Center= -8.1D-16, -1.3D-15, -2.7D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.867485 1 Kr px 9 0.405068 1 Kr px - 15 0.261881 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-3.464027D-01 - MO Center= -4.3D-16, -5.6D-16, -3.5D-16, r^2= 1.2D+00 + 12 0.744618 1 Kr px 13 0.453567 1 Kr py + 9 0.347696 1 Kr px 15 0.224789 1 Kr px + 10 0.211791 1 Kr py 14 -0.150147 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.464027D-01 + MO Center= 5.0D-16, 2.2D-15, -6.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.866477 1 Kr pz 11 0.404597 1 Kr pz - 17 0.261576 1 Kr pz - + 13 0.754560 1 Kr py 12 -0.421544 1 Kr px + 10 0.352338 1 Kr py 16 0.227790 1 Kr py + 9 -0.196838 1 Kr px 14 0.188846 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 2.794443D-01 - MO Center= 2.3D-14, 3.0D-13, 2.0D-14, r^2= 3.6D+00 + MO Center= -2.4D-13, -1.6D-13, 4.2D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.265467 1 Kr py 13 -1.098849 1 Kr py - 10 -0.361638 1 Kr py - + 15 1.050188 1 Kr px 12 -0.911915 1 Kr px + 16 0.693992 1 Kr py 13 -0.602618 1 Kr py + 9 -0.300117 1 Kr px 10 -0.198325 1 Kr py + 17 -0.183131 1 Kr pz 14 0.159019 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 2.794443D-01 - MO Center= -3.7D-17, -1.2D-16, 2.2D-15, r^2= 3.6D+00 + MO Center= -1.9D-13, 2.6D-13, -1.2D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.269129 1 Kr pz 14 -1.102030 1 Kr pz - 11 -0.362685 1 Kr pz - + 16 0.958346 1 Kr py 13 -0.832166 1 Kr py + 15 -0.710319 1 Kr px 12 0.616795 1 Kr px + 17 -0.441672 1 Kr pz 14 0.383520 1 Kr pz + 10 -0.273871 1 Kr py 9 0.202991 1 Kr px + Vector 21 Occ=0.000000D+00 E= 2.794443D-01 - MO Center= -1.4D-13, 1.0D-14, 8.5D-16, r^2= 3.6D+00 + MO Center= 5.7D-15, -3.2D-14, -8.1D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.268337 1 Kr px 12 -1.101342 1 Kr px - 9 -0.362459 1 Kr px - + 17 1.178747 1 Kr pz 14 -1.023547 1 Kr pz + 16 0.466908 1 Kr py 13 -0.405433 1 Kr py + 11 -0.336856 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 2.854470D-01 - MO Center= 1.1D-13, -3.1D-13, -2.3D-14, r^2= 2.7D+00 + MO Center= 4.3D-13, -7.2D-14, 1.6D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.506765 1 Kr s 4 1.906933 1 Kr s 24 -0.688553 1 Kr dxx 27 -0.688553 1 Kr dyy 29 -0.688553 1 Kr dzz 3 -0.300833 1 Kr s 2 0.194378 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.662880D-01 - MO Center= -3.8D-16, -7.7D-17, -2.0D-17, r^2= 1.2D+00 + MO Center= -9.7D-16, -8.4D-16, -1.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.723022 1 Kr dxy 19 -0.389100 1 Kr dxy - 26 0.359012 1 Kr dxz - + 24 0.923841 1 Kr dxx 27 -0.828693 1 Kr dyy + 18 -0.208626 1 Kr dxx 21 0.187139 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 4.662880D-01 - MO Center= 9.5D-17, 1.4D-17, 2.2D-16, r^2= 1.2D+00 + MO Center= -2.0D-17, -1.9D-16, -7.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.285500 1 Kr dyz 29 0.640563 1 Kr dzz - 27 -0.443693 1 Kr dyy 26 0.389410 1 Kr dxz - 22 -0.290297 1 Kr dyz 24 -0.196870 1 Kr dxx - + 28 1.731209 1 Kr dyz 22 -0.390949 1 Kr dyz + 29 -0.171135 1 Kr dzz 25 0.160768 1 Kr dxy + Vector 25 Occ=0.000000D+00 E= 4.662880D-01 - MO Center= -8.8D-17, 5.5D-16, -2.7D-16, r^2= 1.2D+00 + MO Center= 6.6D-16, -3.3D-16, -1.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.091356 1 Kr dyz 29 -0.764777 1 Kr dzz - 27 0.511946 1 Kr dyy 26 0.280213 1 Kr dxz - 24 0.252832 1 Kr dxx 22 -0.246455 1 Kr dyz - 23 0.172705 1 Kr dzz 25 -0.154985 1 Kr dxy - + 29 0.993494 1 Kr dzz 27 -0.578893 1 Kr dyy + 24 -0.414601 1 Kr dxx 28 0.266733 1 Kr dyz + 25 0.230500 1 Kr dxy 23 -0.224355 1 Kr dzz + Vector 26 Occ=0.000000D+00 E= 4.662880D-01 - MO Center= 4.4D-16, -5.1D-17, 9.3D-17, r^2= 1.2D+00 + MO Center= 9.5D-16, -1.7D-15, 3.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.960663 1 Kr dxx 27 -0.754659 1 Kr dyy - 18 -0.216941 1 Kr dxx 29 -0.206004 1 Kr dzz - 21 0.170420 1 Kr dyy 26 0.169315 1 Kr dxz - + 25 1.678511 1 Kr dxy 26 -0.455354 1 Kr dxz + 19 -0.379049 1 Kr dxy 28 -0.196573 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 4.662880D-01 - MO Center= 4.1D-17, 6.3D-18, -8.3D-17, r^2= 1.2D+00 + MO Center= -6.1D-16, 1.4D-15, 5.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.651568 1 Kr dxz 28 -0.503169 1 Kr dyz - 20 -0.372964 1 Kr dxz 25 -0.305142 1 Kr dxy - + 26 1.703915 1 Kr dxz 25 0.459127 1 Kr dxy + 20 -0.384785 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.762692D+00 - MO Center= -8.0D-17, -5.6D-16, 6.3D-17, r^2= 1.7D+00 + MO Center= -3.9D-16, 4.1D-16, 2.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.067513 1 Kr s 24 -1.979098 1 Kr dxx 27 -1.979098 1 Kr dyy 29 -1.979098 1 Kr dzz 3 -0.947030 1 Kr s 4 -0.502569 1 Kr s 2 -0.159911 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.175308D+00 + MO Center= 2.0D-16, -2.9D-16, -1.9D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.807868 1 Kr pz 9 -0.659064 1 Kr px + 8 -0.333140 1 Kr pz 10 0.318439 1 Kr py + 6 0.271778 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.175308D+00 + MO Center= -1.9D-16, 1.6D-16, -6.0D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.858017 1 Kr px 11 0.544318 1 Kr pz + 10 0.394898 1 Kr py 6 -0.353820 1 Kr px + 8 -0.224460 1 Kr pz 7 -0.162844 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.089612D+00 + MO Center= 9.3D-17, -5.9D-17, -1.7D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.904300 1 Kr dzz 18 -0.705506 1 Kr dxx + 20 0.331031 1 Kr dxz 19 0.321002 1 Kr dxy + 21 -0.198795 1 Kr dyy 22 0.192235 1 Kr dyz + + Vector 11 Occ=1.000000D+00 E=-3.089612D+00 + MO Center= -9.1D-18, 4.2D-17, 1.5D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.330733 1 Kr dyz 21 -0.570917 1 Kr dyy + 18 0.455294 1 Kr dxx 19 -0.282819 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.089612D+00 + MO Center= 9.2D-18, 1.0D-16, -5.5D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.946650 1 Kr dyz 21 0.746307 1 Kr dyy + 18 -0.525469 1 Kr dxx 19 -0.514193 1 Kr dxy + 23 -0.220838 1 Kr dzz 20 -0.188004 1 Kr dxz + + Vector 13 Occ=1.000000D+00 E=-3.089612D+00 + MO Center= -8.8D-17, -1.3D-16, -3.0D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.564845 1 Kr dxy 22 0.499374 1 Kr dyz + 23 -0.267354 1 Kr dzz 21 0.206421 1 Kr dyy + 20 0.160920 1 Kr dxz + + Vector 14 Occ=1.000000D+00 E=-3.089612D+00 + MO Center= 1.7D-16, -3.7D-17, 5.2D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.665302 1 Kr dxz 19 -0.251889 1 Kr dxy + 23 -0.187515 1 Kr dzz + + Vector 15 Occ=1.000000D+00 E=-8.276846D-01 + MO Center= -1.5D-15, -5.4D-16, 6.2D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.672014 1 Kr s 3 0.478777 1 Kr s + 5 -0.437290 1 Kr s 2 0.172814 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.464027D-01 + MO Center= 1.3D-15, -2.2D-17, 3.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.775087 1 Kr pz 12 0.426362 1 Kr px + 11 0.361923 1 Kr pz 17 0.233987 1 Kr pz + 9 0.199087 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.464027D-01 + MO Center= -1.5D-15, -3.4D-16, -6.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.668632 1 Kr px 13 0.441262 1 Kr py + 14 -0.375424 1 Kr pz 9 0.312214 1 Kr px + 10 0.206045 1 Kr py 15 0.201850 1 Kr px + 11 -0.175302 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.464027D-01 + MO Center= 2.3D-16, -7.4D-17, 2.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.766702 1 Kr py 12 -0.392264 1 Kr px + 10 0.358008 1 Kr py 16 0.231456 1 Kr py + 14 0.202535 1 Kr pz 9 -0.183166 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 2.794443D-01 + MO Center= -3.4D-13, 2.5D-13, -1.9D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.937199 1 Kr px 12 -0.813803 1 Kr px + 16 -0.681228 1 Kr py 13 0.591534 1 Kr py + 17 0.525017 1 Kr pz 14 -0.455891 1 Kr pz + 9 -0.267828 1 Kr px 10 0.194678 1 Kr py + 11 -0.150037 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.794443D-01 + MO Center= -2.7D-14, -6.6D-14, -3.7D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.046101 1 Kr py 13 -0.908366 1 Kr py + 17 0.576543 1 Kr pz 14 -0.500633 1 Kr pz + 15 0.437408 1 Kr px 12 -0.379817 1 Kr px + 10 -0.298949 1 Kr py 11 -0.164761 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 2.794443D-01 + MO Center= -1.5D-13, -4.9D-14, 2.0D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.004993 1 Kr pz 14 -0.872671 1 Kr pz + 15 -0.740532 1 Kr px 12 0.643030 1 Kr px + 11 -0.287202 1 Kr pz 16 -0.244247 1 Kr py + 9 0.211625 1 Kr px 13 0.212088 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.854470D-01 + MO Center= 5.1D-13, -1.3D-13, 2.1D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.506765 1 Kr s 4 1.906933 1 Kr s + 24 -0.688553 1 Kr dxx 27 -0.688553 1 Kr dyy + 29 -0.688553 1 Kr dzz 3 -0.300833 1 Kr s + 2 0.194378 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.662880D-01 + MO Center= 8.3D-16, 5.7D-16, -1.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.947926 1 Kr dzz 24 -0.780125 1 Kr dxx + 23 -0.214065 1 Kr dzz 26 -0.196962 1 Kr dxz + 18 0.176171 1 Kr dxx 27 -0.167800 1 Kr dyy + + Vector 24 Occ=0.000000D+00 E= 4.662880D-01 + MO Center= 7.1D-16, -1.1D-15, -1.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.989316 1 Kr dyy 24 -0.631731 1 Kr dxx + 29 -0.357585 1 Kr dzz 28 -0.260961 1 Kr dyz + 21 -0.223412 1 Kr dyy 25 -0.184153 1 Kr dxy + + Vector 25 Occ=0.000000D+00 E= 4.662880D-01 + MO Center= -5.0D-16, 1.4D-15, -3.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.449232 1 Kr dxy 28 0.958870 1 Kr dyz + 19 -0.327272 1 Kr dxy 22 -0.216536 1 Kr dyz + 27 0.167155 1 Kr dyy + + Vector 26 Occ=0.000000D+00 E= 4.662880D-01 + MO Center= 3.8D-16, -2.8D-16, -2.7D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.737116 1 Kr dxz 20 -0.392283 1 Kr dxz + 25 0.196086 1 Kr dxy 28 -0.150403 1 Kr dyz + + Vector 27 Occ=0.000000D+00 E= 4.662880D-01 + MO Center= -1.9D-16, -3.3D-16, -7.2D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.449040 1 Kr dyz 25 -0.970728 1 Kr dxy + 22 -0.327228 1 Kr dyz 26 0.221420 1 Kr dxz + 19 0.219214 1 Kr dxy + + Vector 28 Occ=0.000000D+00 E= 1.762692D+00 + MO Center= -8.0D-16, 2.2D-16, 6.3D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.067513 1 Kr s 24 -1.979098 1 Kr dxx + 27 -1.979098 1 Kr dyy 29 -1.979098 1 Kr dzz + 3 -0.947030 1 Kr s 4 -0.502569 1 Kr s + 2 -0.159911 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 6.2s wall: 6.2s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 3 6 8 7 9 10 + overlap 1.000 1.000 0.686 0.777 0.724 1.000 0.854 0.670 0.759 0.931 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 14 11 13 15 16 17 18 21 19 + overlap 0.888 0.820 0.877 0.836 1.000 0.964 0.964 0.999 0.699 0.958 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 24 27 23 25 26 28 29 + overlap 0.709 1.000 0.877 0.745 0.873 0.749 0.980 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.89E-4 2.93E-4 2.94E-4 4.90E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.20E-2 6.40E-2 6.42E-2 6.42E-2 6.42E-2 6.42E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.69 0.69 0.69 0.70 0.70 0.70 0.12 0.0 0.0 0.0 +dft:xcrho 48 60 66 0.21 0.22 0.24 0.22 0.22 0.23 3.49E-3 0.0 0.0 0.0 +dft:tabcd 48 60 66 0.14 0.14 0.15 0.14 0.14 0.15 2.25E-3 0.0 0.0 0.0 +dft:ebf 48 60 66 4.10E-2 4.17E-2 4.40E-2 4.14E-2 4.26E-2 4.39E-2 6.66E-4 0.0 0.0 0.0 +dft:excf 48 60 66 9.90E-2 0.10 0.10 9.79E-2 0.10 0.11 1.64E-3 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.25E-3 4.00E-3 1.78E-3 1.79E-3 1.79E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 9.99E-4 1.00E-3 1.00E-3 5.17E-5 5.33E-5 5.53E-5 9.22E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.75E-3 2.00E-3 1.45E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.75E-3 5.00E-3 4.84E-3 4.84E-3 4.84E-3 8.07E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.69 0.70 0.70 0.70 0.70 0.70 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.75E-3 2.00E-3 3.65E-3 3.75E-3 3.78E-3 4.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.75E-3 8.00E-3 7.84E-3 7.86E-3 7.86E-3 7.86E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.77 0.77 0.78 0.79 0.79 0.79 0.79 0.0 0.0 0.0 +dft:total 1 1 1 0.78 0.79 0.79 0.80 0.80 0.80 0.80 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.90D+02 + with a timing overhead of 1.56D-04s + + + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.100000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F T 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 0.900000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -31724,12 +55241,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + TPSS hybrid Method XC Functional + Hartree-Fock (Exact) Exchange 0.100 + TPSS metaGGA Exchange Functional 0.900 + TPSS03 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -31741,7 +55260,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -31756,7 +55275,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -31765,18 +55284,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.10000000 Hartree-Fock Exchange - 1.00000000 TPSSH (VN Staveroverov, GE Scuseria, J Tao, JP Perdew, J.Chem.Phys. 119, 12129 (2003) doi:10.1063/1.1626543) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -31785,211 +55298,533 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 52.9 + Time prior to 1st pass: 52.9 - Time after variat. SCF: 536.3 - Time prior to 1st pass: 536.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.1380166530 -2.75D+03 7.06D-03 1.91D-01 537.3 - d= 0,ls=0.0,diis 2 -2753.1419113492 -3.89D-03 1.30D-03 7.28D-04 538.4 - d= 0,ls=0.0,diis 3 -2753.1419659708 -5.46D-05 4.84D-04 4.61D-05 539.4 - d= 0,ls=0.0,diis 4 -2753.1419724381 -6.47D-06 1.38D-04 1.02D-05 540.4 - d= 0,ls=0.0,diis 5 -2753.1419737329 -1.29D-06 9.23D-07 4.96D-10 541.5 - d= 0,ls=0.0,diis 6 -2753.1419737330 -6.50D-11 8.55D-09 3.38D-14 542.5 + d= 0,ls=0.0,diis 1 -2753.1380164254 -2.75D+03 3.53D-03 4.77D-02 53.0 + 3.53D-03 4.77D-02 + d= 0,ls=0.0,diis 2 -2753.1419111330 -3.89D-03 6.52D-04 1.82D-04 53.1 + 6.52D-04 1.82D-04 + d= 0,ls=0.0,diis 3 -2753.1419659715 -5.48D-05 2.42D-04 1.15D-05 53.2 + 2.42D-04 1.15D-05 + d= 0,ls=0.0,diis 4 -2753.1419724373 -6.47D-06 6.92D-05 2.55D-06 53.3 + 6.92D-05 2.55D-06 + d= 0,ls=0.0,diis 5 -2753.1419737321 -1.29D-06 4.62D-07 1.24D-10 53.4 + 4.62D-07 1.24D-10 + d= 0,ls=0.0,diis 6 -2753.1419737322 -6.14D-11 4.32D-09 8.60D-15 53.6 + 4.32D-09 8.60D-15 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.141973733010 - One electron energy = -3827.590100050239 - Coulomb energy = 1169.722228035840 - Exchange-Corr. energy = -95.274101718612 + Total DFT energy = -2753.141973732190 + One electron energy = -3827.590100028105 + Coulomb energy = 1169.722228013575 + Exchange-Corr. energy = -95.274101717660 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987425 - Total iterative time = 6.3s + Total iterative time = 0.7s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.299485D+00 - MO Center= 2.1D-16, -1.6D-16, -1.2D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.299485D+00 + MO Center= -2.1D-16, -3.6D-17, 4.6D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.899079 1 Kr px 10 -0.499836 1 Kr py - 6 -0.370818 1 Kr px 11 -0.361981 1 Kr pz - 7 0.206154 1 Kr py - - Vector 9 Occ=2.000000D+00 E=-7.299485D+00 - MO Center= -1.8D-16, 4.0D-17, -3.7D-17, r^2= 9.7D-02 + 11 0.877255 1 Kr pz 9 -0.628325 1 Kr px + 8 -0.361817 1 Kr pz 6 0.259148 1 Kr px + 10 0.157613 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.299485D+00 + MO Center= -6.1D-18, -2.2D-16, 2.1D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.967528 1 Kr py 9 0.438855 1 Kr px - 7 -0.399050 1 Kr py 11 -0.245979 1 Kr pz - 6 -0.181003 1 Kr px - - Vector 10 Occ=2.000000D+00 E=-3.169579D+00 - MO Center= 3.1D-18, -1.6D-17, 5.1D-17, r^2= 1.1D-01 + 9 0.772043 1 Kr px 11 0.632039 1 Kr pz + 10 -0.440098 1 Kr py 6 -0.318423 1 Kr px + 8 -0.260680 1 Kr pz 7 0.181515 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.169579D+00 + MO Center= 2.2D-17, 1.2D-19, 1.4D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.715640 1 Kr dyz - - Vector 11 Occ=2.000000D+00 E=-3.169579D+00 - MO Center= -1.1D-17, -7.6D-18, 3.0D-17, r^2= 1.1D-01 + 23 0.936773 1 Kr dzz 18 -0.603730 1 Kr dxx + 22 -0.382295 1 Kr dyz 21 -0.333043 1 Kr dyy + 20 -0.305351 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.169579D+00 + MO Center= 1.2D-16, 3.0D-17, -5.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.637200 1 Kr dxz 19 -0.503246 1 Kr dxy - - Vector 12 Occ=2.000000D+00 E=-3.169579D+00 - MO Center= 7.2D-17, 7.3D-17, 2.1D-17, r^2= 1.1D-01 + 20 1.099419 1 Kr dxz 21 0.665560 1 Kr dyy + 18 -0.654420 1 Kr dxx + + Vector 12 Occ=1.000000D+00 E=-3.169579D+00 + MO Center= 1.7D-16, 3.8D-17, 2.3D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.644001 1 Kr dxy 20 0.507128 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.169579D+00 - MO Center= 9.3D-19, -6.1D-17, 3.6D-17, r^2= 1.1D-01 + 22 -1.024771 1 Kr dyz 20 1.002029 1 Kr dxz + 21 -0.439787 1 Kr dyy 19 0.430336 1 Kr dxy + 18 0.407779 1 Kr dxx + + Vector 13 Occ=1.000000D+00 E=-3.169579D+00 + MO Center= -3.2D-17, -1.3D-16, 8.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.986619 1 Kr dxx 21 -0.581670 1 Kr dyy - 23 -0.404950 1 Kr dzz - - Vector 14 Occ=2.000000D+00 E=-3.169579D+00 - MO Center= 6.4D-18, 4.4D-17, -4.0D-17, r^2= 1.1D-01 + 22 1.296522 1 Kr dyz 20 0.787233 1 Kr dxz + 21 -0.457352 1 Kr dyy 23 0.318865 1 Kr dzz + + Vector 14 Occ=1.000000D+00 E=-3.169579D+00 + MO Center= 1.3D-16, -2.1D-16, 5.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.905559 1 Kr dzz 21 -0.805287 1 Kr dyy - - Vector 15 Occ=2.000000D+00 E=-8.645497D-01 - MO Center= -4.2D-15, -1.9D-15, -1.4D-16, r^2= 8.3D-01 + 19 1.659311 1 Kr dxy 22 0.284357 1 Kr dyz + 20 -0.187320 1 Kr dxz 21 0.174581 1 Kr dyy + + Vector 15 Occ=1.000000D+00 E=-8.645497D-01 + MO Center= -1.3D-15, -1.8D-15, 8.2D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.669029 1 Kr s 3 0.477873 1 Kr s 5 -0.437347 1 Kr s 2 0.171944 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.680449D-01 - MO Center= -6.2D-16, -2.2D-15, -7.5D-15, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.680449D-01 + MO Center= 1.6D-15, -2.4D-15, 8.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.786634 1 Kr pz 12 -0.395820 1 Kr px - 11 0.366698 1 Kr pz 17 0.236437 1 Kr pz - 9 -0.184515 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-3.680449D-01 - MO Center= 2.8D-15, -1.1D-15, 4.0D-15, r^2= 1.2D+00 + 12 0.852933 1 Kr px 9 0.397604 1 Kr px + 15 0.256365 1 Kr px 14 -0.230560 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-3.680449D-01 + MO Center= -1.5D-15, 7.4D-16, -8.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.789820 1 Kr px 14 0.399873 1 Kr pz - 9 0.368183 1 Kr px 15 0.237395 1 Kr px - 11 0.186405 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-3.680449D-01 - MO Center= -1.8D-15, -1.0D-15, -9.1D-16, r^2= 1.2D+00 + 14 0.649976 1 Kr pz 13 -0.561799 1 Kr py + 11 0.302993 1 Kr pz 10 -0.261888 1 Kr py + 12 0.214608 1 Kr px 17 0.195362 1 Kr pz + 16 -0.168859 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-3.680449D-01 + MO Center= 3.5D-16, 6.7D-16, 6.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.880363 1 Kr py 10 0.410390 1 Kr py - 16 0.264609 1 Kr py - + 13 0.681935 1 Kr py 14 0.555443 1 Kr pz + 10 0.317891 1 Kr py 11 0.258926 1 Kr pz + 16 0.204968 1 Kr py 17 0.166949 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 2.940654D-01 - MO Center= 7.3D-16, 2.2D-16, -7.4D-14, r^2= 3.6D+00 + MO Center= 1.9D-14, 1.0D-15, -6.7D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.272140 1 Kr pz 14 -1.103833 1 Kr pz - 11 -0.362760 1 Kr pz - + 15 1.162730 1 Kr px 12 -1.008897 1 Kr px + 17 -0.513471 1 Kr pz 14 0.445538 1 Kr pz + 9 -0.331560 1 Kr px + Vector 20 Occ=0.000000D+00 E= 2.940654D-01 - MO Center= -4.4D-13, 6.5D-15, -3.3D-15, r^2= 3.6D+00 + MO Center= 4.2D-14, -4.8D-14, 9.1D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.272041 1 Kr px 12 -1.103747 1 Kr px - 9 -0.362731 1 Kr px - + 17 1.044365 1 Kr pz 14 -0.906193 1 Kr pz + 16 -0.539666 1 Kr py 15 0.486425 1 Kr px + 13 0.468266 1 Kr py 12 -0.422070 1 Kr px + 11 -0.297808 1 Kr pz 10 0.153889 1 Kr py + Vector 21 Occ=0.000000D+00 E= 2.940654D-01 - MO Center= -3.3D-15, -2.4D-13, 1.3D-15, r^2= 3.6D+00 + MO Center= -5.0D-14, -3.4D-13, -1.5D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.272038 1 Kr py 13 -1.103744 1 Kr py - 10 -0.362731 1 Kr py - + 16 1.150806 1 Kr py 13 -0.998551 1 Kr py + 17 0.514000 1 Kr pz 14 -0.445996 1 Kr pz + 10 -0.328160 1 Kr py 15 0.173196 1 Kr px + 12 -0.150282 1 Kr px + Vector 22 Occ=0.000000D+00 E= 3.000837D-01 - MO Center= 4.4D-13, 2.4D-13, 7.5D-14, r^2= 2.7D+00 + MO Center= -9.5D-15, 3.9D-13, 6.8D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.520508 1 Kr s 4 1.905887 1 Kr s 24 -0.695533 1 Kr dxx 27 -0.695533 1 Kr dyy 29 -0.695533 1 Kr dzz 3 -0.303566 1 Kr s 2 0.193757 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.863751D-01 - MO Center= 9.3D-16, 9.3D-16, -1.4D-16, r^2= 1.2D+00 + MO Center= 1.6D-15, -1.2D-16, -1.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.741516 1 Kr dxy 19 -0.391730 1 Kr dxy - 26 -0.197084 1 Kr dxz - + 26 1.756073 1 Kr dxz 20 -0.395004 1 Kr dxz + Vector 24 Occ=0.000000D+00 E= 4.863751D-01 - MO Center= -5.1D-16, 3.1D-15, 6.0D-15, r^2= 1.2D+00 + MO Center= -2.2D-15, 5.0D-17, -1.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.809910 1 Kr dzz 27 -0.774978 1 Kr dyy - 26 -0.714997 1 Kr dxz 25 -0.265610 1 Kr dxy - 23 -0.182178 1 Kr dzz 21 0.174321 1 Kr dyy - 20 0.160829 1 Kr dxz - + 24 0.990468 1 Kr dxx 29 -0.674254 1 Kr dzz + 27 -0.316213 1 Kr dyy 18 -0.222792 1 Kr dxx + 26 0.164785 1 Kr dxz 23 0.151664 1 Kr dzz + Vector 25 Occ=0.000000D+00 E= 4.863751D-01 - MO Center= 2.3D-15, 2.3D-16, -1.4D-15, r^2= 1.2D+00 + MO Center= -4.3D-16, -7.6D-16, 6.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.599501 1 Kr dxz 27 -0.386750 1 Kr dyy - 20 -0.359786 1 Kr dxz 29 0.350905 1 Kr dzz - + 27 0.881842 1 Kr dyy 29 -0.713203 1 Kr dzz + 25 0.636498 1 Kr dxy 28 0.283304 1 Kr dyz + 21 -0.198358 1 Kr dyy 24 -0.168639 1 Kr dxx + 23 0.160425 1 Kr dzz + Vector 26 Occ=0.000000D+00 E= 4.863751D-01 - MO Center= 3.0D-18, -2.1D-16, 7.7D-16, r^2= 1.2D+00 + MO Center= 2.8D-16, 4.0D-16, 3.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.759620 1 Kr dyz 22 -0.395802 1 Kr dyz - + 25 1.372198 1 Kr dxy 28 0.862375 1 Kr dyz + 27 -0.394100 1 Kr dyy 19 -0.308657 1 Kr dxy + 29 0.267381 1 Kr dzz 22 -0.193979 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 4.863751D-01 - MO Center= 7.1D-16, 3.9D-17, -2.9D-16, r^2= 1.2D+00 + MO Center= -7.6D-18, 2.9D-15, 2.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.017485 1 Kr dxx 27 -0.520113 1 Kr dyy - 29 -0.497373 1 Kr dzz 18 -0.228869 1 Kr dxx - + 28 1.513141 1 Kr dyz 25 -0.897840 1 Kr dxy + 22 -0.340360 1 Kr dyz 19 0.201957 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 1.793041D+00 - MO Center= 1.3D-16, 3.4D-16, 1.2D-16, r^2= 1.7D+00 + MO Center= -4.2D-17, -4.9D-16, 1.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.055803 1 Kr s 24 -1.976760 1 Kr dxx 27 -1.976760 1 Kr dyy 29 -1.976760 1 Kr dzz 3 -0.945123 1 Kr s 4 -0.510134 1 Kr s 2 -0.160528 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.299485D+00 + MO Center= 1.2D-16, -4.0D-16, 1.4D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.773487 1 Kr px 11 -0.768626 1 Kr pz + 6 -0.319019 1 Kr px 8 0.317014 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.299485D+00 + MO Center= 6.2D-17, -2.1D-16, 1.9D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.707474 1 Kr px 11 0.705161 1 Kr pz + 10 0.437537 1 Kr py 6 -0.291792 1 Kr px + 8 -0.290838 1 Kr pz 7 -0.180459 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.169579D+00 + MO Center= -1.8D-17, -2.5D-19, -1.5D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.952009 1 Kr dzz 18 -0.573386 1 Kr dxx + 21 -0.378623 1 Kr dyy 22 0.314757 1 Kr dyz + 19 0.244371 1 Kr dxy 20 0.212522 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.169579D+00 + MO Center= -9.0D-17, 2.4D-17, -8.7D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.388396 1 Kr dyz 18 0.524492 1 Kr dxx + 21 -0.395223 1 Kr dyy 20 0.329715 1 Kr dxz + 19 0.168776 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.169579D+00 + MO Center= 1.5D-16, 1.2D-16, -9.2D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.889360 1 Kr dxz 19 0.880585 1 Kr dxy + 21 -0.574187 1 Kr dyy 22 -0.542853 1 Kr dyz + 18 0.453449 1 Kr dxx + + Vector 13 Occ=1.000000D+00 E=-3.169579D+00 + MO Center= 2.4D-17, 1.7D-16, 7.8D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.077776 1 Kr dxz 22 -0.778664 1 Kr dyz + 19 -0.529270 1 Kr dxy 21 -0.524590 1 Kr dyy + 18 0.409958 1 Kr dxx + + Vector 14 Occ=1.000000D+00 E=-3.169579D+00 + MO Center= -7.3D-17, 5.6D-17, 6.4D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.347995 1 Kr dxy 20 0.924343 1 Kr dxz + 21 0.287240 1 Kr dyy 23 -0.190264 1 Kr dzz + 22 -0.182004 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-8.645497D-01 + MO Center= -4.8D-16, -1.8D-16, 2.6D-15, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.669029 1 Kr s 3 0.477873 1 Kr s + 5 -0.437347 1 Kr s 2 0.171944 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.680449D-01 + MO Center= -1.3D-15, -1.6D-15, 7.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.656746 1 Kr px 14 0.479544 1 Kr pz + 13 0.350522 1 Kr py 9 0.306149 1 Kr px + 11 0.223544 1 Kr pz 15 0.197397 1 Kr px + 10 0.163400 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-3.680449D-01 + MO Center= 1.2D-15, -1.1D-15, 4.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.678621 1 Kr py 12 -0.523962 1 Kr px + 10 0.316346 1 Kr py 9 -0.244250 1 Kr px + 14 0.221539 1 Kr pz 16 0.203972 1 Kr py + 15 -0.157487 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-3.680449D-01 + MO Center= 2.2D-15, 1.1D-16, -4.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.710705 1 Kr pz 13 -0.448052 1 Kr py + 11 0.331302 1 Kr pz 12 -0.279807 1 Kr px + 17 0.213615 1 Kr pz 10 -0.208864 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.940654D-01 + MO Center= 3.3D-13, 3.4D-14, -1.1D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.265392 1 Kr px 12 -1.097977 1 Kr px + 9 -0.360835 1 Kr px + + Vector 20 Occ=0.000000D+00 E= 2.940654D-01 + MO Center= 3.3D-14, -3.2D-13, 2.7D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.261422 1 Kr py 13 -1.094533 1 Kr py + 10 -0.359703 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 2.940654D-01 + MO Center= -3.7D-15, -1.2D-14, -1.3D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.267176 1 Kr pz 14 -1.099525 1 Kr pz + 11 -0.361344 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 3.000837D-01 + MO Center= -3.6D-13, 3.0D-13, 1.2D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.520508 1 Kr s 4 1.905887 1 Kr s + 24 -0.695533 1 Kr dxx 27 -0.695533 1 Kr dyy + 29 -0.695533 1 Kr dzz 3 -0.303566 1 Kr s + 2 0.193757 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.863751D-01 + MO Center= 2.2D-16, 4.0D-16, 6.9D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.604025 1 Kr dxz 20 -0.360803 1 Kr dxz + 29 -0.358247 1 Kr dzz 28 -0.332514 1 Kr dyz + 27 0.260151 1 Kr dyy + + Vector 24 Occ=0.000000D+00 E= 4.863751D-01 + MO Center= 2.2D-16, 1.6D-15, -1.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.013140 1 Kr dxx 27 -0.506967 1 Kr dyy + 29 -0.506173 1 Kr dzz 18 -0.227892 1 Kr dxx + 26 -0.169728 1 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.863751D-01 + MO Center= -1.6D-16, 9.1D-16, -4.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.802180 1 Kr dyy 29 -0.776848 1 Kr dzz + 26 -0.667934 1 Kr dxz 28 -0.381398 1 Kr dyz + 21 -0.180439 1 Kr dyy 23 0.174741 1 Kr dzz + 25 -0.169446 1 Kr dxy 20 0.150243 1 Kr dxz + + Vector 26 Occ=0.000000D+00 E= 4.863751D-01 + MO Center= -1.1D-17, 2.9D-16, -7.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.680008 1 Kr dyz 22 -0.377895 1 Kr dyz + 27 0.262731 1 Kr dyy 29 -0.223867 1 Kr dzz + 25 0.168950 1 Kr dxy 26 0.152600 1 Kr dxz + + Vector 27 Occ=0.000000D+00 E= 4.863751D-01 + MO Center= 1.5D-16, 5.1D-16, -3.5D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.742748 1 Kr dxy 19 -0.392007 1 Kr dxy + 26 -0.210811 1 Kr dxz 28 -0.173279 1 Kr dyz + + Vector 28 Occ=0.000000D+00 E= 1.793041D+00 + MO Center= 2.6D-16, -9.0D-17, -4.1D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.055803 1 Kr s 24 -1.976760 1 Kr dxx + 27 -1.976760 1 Kr dyy 29 -1.976760 1 Kr dzz + 3 -0.945123 1 Kr s 4 -0.510134 1 Kr s + 2 -0.160528 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 6.9s wall: 6.9s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 8 7 10 + overlap 1.000 1.000 0.810 0.813 0.932 1.000 0.712 0.977 0.734 0.869 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 13 11 14 15 16 18 16 19 21 + overlap 0.805 0.829 0.839 0.730 1.000 0.600 0.834 0.731 0.927 0.791 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 23 24 25 27 26 28 29 + overlap 0.850 1.000 0.892 0.958 0.749 0.710 0.782 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.85E-4 2.88E-4 2.90E-4 4.84E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.20E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.69 0.69 0.69 0.70 0.70 0.70 0.12 0.0 0.0 0.0 +dft:xcrho 48 60 66 0.22 0.23 0.23 0.22 0.22 0.23 3.49E-3 0.0 0.0 0.0 +dft:tabcd 48 60 66 0.13 0.14 0.15 0.14 0.14 0.15 2.24E-3 0.0 0.0 0.0 +dft:ebf 48 60 66 4.00E-2 4.25E-2 4.40E-2 4.10E-2 4.25E-2 4.35E-2 6.58E-4 0.0 0.0 0.0 +dft:excf 48 60 66 9.50E-2 0.10 0.11 9.75E-2 0.10 0.11 1.64E-3 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 4.50E-3 5.00E-3 1.79E-3 1.79E-3 1.79E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.74E-5 4.86E-5 5.20E-5 8.66E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.45E-3 1.45E-3 1.46E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 4.83E-3 4.83E-3 4.84E-3 8.06E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.69 0.69 0.69 0.70 0.70 0.70 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.00E-3 1.00E-3 3.66E-3 3.75E-3 3.78E-3 4.15E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 5.50E-3 8.00E-3 7.88E-3 7.90E-3 7.91E-3 7.91E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.77 0.77 0.78 0.78 0.78 0.78 0.78 0.0 0.0 0.0 +dft:total 1 1 1 0.78 0.79 0.79 0.80 0.80 0.80 0.80 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.90D+02 + with a timing overhead of 1.95D-04s + + + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F T F 0.000000 1.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -32007,12 +55842,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -32024,7 +55860,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -32039,7 +55875,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -32048,17 +55884,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 KT1 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -32067,220 +55898,525 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 53.6 + Time prior to 1st pass: 53.6 - Time after variat. SCF: 543.2 - Time prior to 1st pass: 543.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2758.3794973089 -2.76D+03 8.36D-03 3.25D-01 544.0 - d= 0,ls=0.0,diis 2 -2758.3817782344 -2.28D-03 1.30D-03 6.82D-04 544.8 - d= 0,ls=0.0,diis 3 -2758.3818001541 -2.19D-05 7.12D-04 1.94D-04 545.7 - d= 0,ls=0.0,diis 4 -2758.3818236835 -2.35D-05 1.20D-04 5.37D-06 546.5 - d= 0,ls=0.0,diis 5 -2758.3818245979 -9.14D-07 3.19D-07 3.18D-11 547.4 + d= 0,ls=0.0,diis 1 -2758.3794970639 -2.76D+03 4.18D-03 8.13D-02 53.7 + 4.18D-03 8.13D-02 + d= 0,ls=0.0,diis 2 -2758.3817779783 -2.28D-03 6.51D-04 1.71D-04 53.8 + 6.51D-04 1.71D-04 + d= 0,ls=0.0,diis 3 -2758.3818001518 -2.22D-05 3.56D-04 4.86D-05 53.9 + 3.56D-04 4.86D-05 + d= 0,ls=0.0,diis 4 -2758.3818236826 -2.35D-05 6.02D-05 1.34D-06 54.0 + 6.02D-05 1.34D-06 + d= 0,ls=0.0,diis 5 -2758.3818245970 -9.14D-07 1.60D-07 7.91D-12 54.0 + 1.60D-07 7.91D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2758.381824597854 - One electron energy = -3827.345863915436 - Coulomb energy = 1169.484938272120 - Exchange-Corr. energy = -100.520898954538 + Total DFT energy = -2758.381824596978 + One electron energy = -3827.345863833155 + Coulomb energy = 1169.484938185642 + Exchange-Corr. energy = -100.520898949464 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999986090 - Total iterative time = 4.2s + Total iterative time = 0.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.200100D+00 - MO Center= 3.8D-16, 3.4D-17, 1.8D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.200100D+00 + MO Center= 1.1D-16, 3.1D-17, -1.3D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.017144 1 Kr px 6 -0.418783 1 Kr px - 10 -0.394029 1 Kr py 7 0.162231 1 Kr py - - Vector 9 Occ=2.000000D+00 E=-7.200100D+00 - MO Center= 3.1D-19, -2.9D-16, 9.3D-17, r^2= 9.7D-02 + 9 0.928080 1 Kr px 11 -0.575172 1 Kr pz + 6 -0.382114 1 Kr px 8 0.236813 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.200100D+00 + MO Center= -1.2D-16, -1.5D-16, 1.2D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.007353 1 Kr py 7 -0.414753 1 Kr py - 9 0.381825 1 Kr px 11 0.177777 1 Kr pz - 6 -0.157207 1 Kr px - - Vector 10 Occ=2.000000D+00 E=-3.128977D+00 - MO Center= -2.9D-17, -9.2D-17, -4.6D-17, r^2= 1.1D-01 + 11 0.805725 1 Kr pz 10 -0.542019 1 Kr py + 9 0.499178 1 Kr px 8 -0.331737 1 Kr pz + 7 0.223163 1 Kr py 6 -0.205524 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.128977D+00 + MO Center= -1.1D-17, -2.8D-18, -1.1D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.650447 1 Kr dyz 20 0.480613 1 Kr dxz - - Vector 11 Occ=2.000000D+00 E=-3.128977D+00 - MO Center= 7.4D-17, 5.0D-18, -1.0D-16, r^2= 1.1D-01 + 18 0.904956 1 Kr dxx 23 -0.805202 1 Kr dzz + + Vector 11 Occ=1.000000D+00 E=-3.128977D+00 + MO Center= 6.3D-17, 9.9D-17, -8.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.539704 1 Kr dxz 19 -0.651035 1 Kr dxy - 22 -0.412352 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.128977D+00 - MO Center= 5.4D-17, -7.4D-17, -3.4D-17, r^2= 1.1D-01 + 22 1.494098 1 Kr dyz 20 0.771384 1 Kr dxz + 19 -0.362893 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.128977D+00 + MO Center= -5.7D-17, 5.5D-17, -1.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.591269 1 Kr dxy 20 0.602513 1 Kr dxz - 22 -0.261634 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.128977D+00 - MO Center= 1.7D-17, -5.2D-18, 6.5D-17, r^2= 1.1D-01 + 20 1.421264 1 Kr dxz 22 -0.794885 1 Kr dyz + 21 0.294401 1 Kr dyy 19 -0.206051 1 Kr dxy + 23 -0.198730 1 Kr dzz + + Vector 13 Occ=1.000000D+00 E=-3.128977D+00 + MO Center= -5.8D-17, 7.7D-17, -4.5D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.984751 1 Kr dyy 23 -0.609314 1 Kr dzz - 18 -0.375438 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.128977D+00 - MO Center= -1.3D-16, -1.2D-17, -3.9D-17, r^2= 1.1D-01 + 21 0.942000 1 Kr dyy 23 -0.543061 1 Kr dzz + 20 -0.484435 1 Kr dxz 18 -0.398939 1 Kr dxx + 22 0.211993 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.128977D+00 + MO Center= -4.3D-17, -1.1D-18, -3.2D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.919981 1 Kr dxx 23 -0.785309 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-8.160754D-01 - MO Center= 2.0D-16, 5.3D-16, -2.6D-16, r^2= 8.3D-01 + 19 1.669660 1 Kr dxy 20 0.327428 1 Kr dxz + 22 0.232305 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-8.160754D-01 + MO Center= -1.1D-16, -2.2D-16, -1.1D-15, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.672195 1 Kr s 3 0.472440 1 Kr s 5 -0.455292 1 Kr s 2 0.172361 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.429731D-01 - MO Center= 6.4D-16, -8.4D-17, 5.4D-16, r^2= 1.3D+00 + + Vector 16 Occ=1.000000D+00 E=-3.429731D-01 + MO Center= -5.5D-16, -9.5D-16, -4.0D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.735870 1 Kr pz 12 -0.468158 1 Kr px - 11 0.342579 1 Kr pz 17 0.235805 1 Kr pz - 9 -0.217947 1 Kr px 15 -0.150018 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-3.429731D-01 - MO Center= -6.7D-16, 7.1D-17, 6.7D-17, r^2= 1.3D+00 + 14 0.688222 1 Kr pz 13 -0.421839 1 Kr py + 12 -0.333819 1 Kr px 11 0.320397 1 Kr pz + 17 0.220537 1 Kr pz 10 -0.196384 1 Kr py + 9 -0.155407 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.429731D-01 + MO Center= 5.1D-16, 6.7D-16, 7.1D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.584474 1 Kr py 12 0.529577 1 Kr px - 14 0.375461 1 Kr pz 10 0.272098 1 Kr py - 9 0.246540 1 Kr px 16 0.187291 1 Kr py - 11 0.174793 1 Kr pz 15 0.169700 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-3.429731D-01 - MO Center= 2.8D-16, -7.1D-17, 7.3D-17, r^2= 1.3D+00 + 13 0.639959 1 Kr py 14 0.526356 1 Kr pz + 10 0.297928 1 Kr py 12 0.276466 1 Kr px + 11 0.245041 1 Kr pz 16 0.205071 1 Kr py + 17 0.168668 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.429731D-01 + MO Center= -2.3D-16, -3.6D-16, -7.3D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.647354 1 Kr py 12 -0.513234 1 Kr px - 10 0.301371 1 Kr py 14 -0.283824 1 Kr pz - 9 -0.238932 1 Kr px 16 0.207441 1 Kr py - 15 -0.164463 1 Kr px - + 12 0.758396 1 Kr px 13 -0.418970 1 Kr py + 9 0.353066 1 Kr px 15 0.243023 1 Kr px + 10 -0.195048 1 Kr py + Vector 19 Occ=0.000000D+00 E= 2.604069D-01 - MO Center= -3.9D-13, 4.6D-14, 1.4D-14, r^2= 2.7D+00 + MO Center= 2.6D-14, -4.5D-14, -3.0D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.512780 1 Kr s 4 1.908341 1 Kr s 24 -0.691632 1 Kr dxx 27 -0.691632 1 Kr dyy 29 -0.691632 1 Kr dzz 3 -0.308337 1 Kr s 2 0.194431 1 Kr s - + Vector 20 Occ=0.000000D+00 E= 2.618543D-01 - MO Center= -4.3D-16, -3.9D-14, -8.9D-15, r^2= 3.6D+00 + MO Center= 1.3D-15, 1.7D-13, 1.4D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.242387 1 Kr py 13 -1.089838 1 Kr py - 10 -0.357935 1 Kr py 17 0.257818 1 Kr pz - 14 -0.226162 1 Kr pz - + 16 0.981425 1 Kr py 13 -0.860919 1 Kr py + 17 0.804874 1 Kr pz 14 -0.706046 1 Kr pz + 10 -0.282751 1 Kr py 11 -0.231886 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 2.618543D-01 - MO Center= 1.5D-14, 1.3D-14, -7.5D-14, r^2= 3.6D+00 + MO Center= 6.4D-14, -1.1D-13, 1.3D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.220409 1 Kr pz 14 -1.070559 1 Kr pz - 11 -0.351603 1 Kr pz 15 -0.246331 1 Kr px - 16 -0.246884 1 Kr py 12 0.216084 1 Kr px - 13 0.216570 1 Kr py - + 17 0.914055 1 Kr pz 14 -0.801821 1 Kr pz + 16 -0.751201 1 Kr py 13 0.658963 1 Kr py + 15 0.459596 1 Kr px 12 -0.403163 1 Kr px + 11 -0.263342 1 Kr pz 10 0.216423 1 Kr py + Vector 22 Occ=0.000000D+00 E= 2.618543D-01 - MO Center= 3.8D-13, -2.5D-14, 7.1D-14, r^2= 3.6D+00 + MO Center= -9.1D-14, -2.2D-14, 2.8D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.244715 1 Kr px 12 -1.091881 1 Kr px - 9 -0.358606 1 Kr px 17 0.234862 1 Kr pz - 14 -0.206024 1 Kr pz - + 15 1.183127 1 Kr px 12 -1.037854 1 Kr px + 17 -0.357364 1 Kr pz 9 -0.340862 1 Kr px + 14 0.313484 1 Kr pz 16 0.289016 1 Kr py + 13 -0.253529 1 Kr py + Vector 23 Occ=0.000000D+00 E= 4.536670D-01 - MO Center= -9.1D-16, 4.9D-17, 1.1D-15, r^2= 1.2D+00 + MO Center= -1.3D-16, 3.0D-16, 1.4D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.758530 1 Kr dxz 20 -0.390373 1 Kr dxz - + 24 0.882952 1 Kr dxx 27 -0.879308 1 Kr dyy + 18 -0.196005 1 Kr dxx 21 0.195196 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 4.536670D-01 - MO Center= -9.2D-16, 2.7D-15, -5.9D-17, r^2= 1.2D+00 + MO Center= -3.1D-17, 2.1D-16, 9.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.712988 1 Kr dyz 22 -0.380263 1 Kr dyz - 24 0.227945 1 Kr dxx 29 -0.188420 1 Kr dzz - + 29 0.943174 1 Kr dzz 28 0.557264 1 Kr dyz + 27 -0.486146 1 Kr dyy 24 -0.457027 1 Kr dxx + 26 -0.358859 1 Kr dxz 23 -0.209373 1 Kr dzz + Vector 25 Occ=0.000000D+00 E= 4.536670D-01 - MO Center= -5.9D-16, 1.6D-15, -9.6D-16, r^2= 1.2D+00 + MO Center= 2.5D-18, 5.4D-17, 1.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.467852 1 Kr dxy 29 0.552912 1 Kr dzz - 27 -0.352632 1 Kr dyy 19 -0.325846 1 Kr dxy - 24 -0.200280 1 Kr dxx - + 28 1.539776 1 Kr dyz 26 -0.563985 1 Kr dxz + 29 -0.374231 1 Kr dzz 22 -0.341812 1 Kr dyz + 24 0.222935 1 Kr dxx 27 0.151296 1 Kr dyy + Vector 26 Occ=0.000000D+00 E= 4.536670D-01 - MO Center= 3.6D-16, 4.0D-16, 1.8D-16, r^2= 1.2D+00 + MO Center= 4.8D-17, -6.5D-17, 2.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.965780 1 Kr dxy 29 -0.830921 1 Kr dzz - 24 0.432465 1 Kr dxx 27 0.398456 1 Kr dyy - 28 -0.314193 1 Kr dyz 19 -0.214392 1 Kr dxy - 23 0.184455 1 Kr dzz - + 26 1.306285 1 Kr dxz 25 -1.061170 1 Kr dxy + 28 0.530036 1 Kr dyz 20 -0.289980 1 Kr dxz + 19 0.235567 1 Kr dxy + Vector 27 Occ=0.000000D+00 E= 4.536670D-01 - MO Center= 3.7D-15, 2.3D-16, -5.4D-17, r^2= 1.2D+00 + MO Center= -7.7D-16, 4.3D-16, 2.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.871349 1 Kr dxx 27 -0.865915 1 Kr dyy - 28 -0.267304 1 Kr dyz 18 -0.193429 1 Kr dxx - 21 0.192223 1 Kr dyy 25 -0.157450 1 Kr dxy - + 25 1.406209 1 Kr dxy 26 0.981260 1 Kr dxz + 28 0.383094 1 Kr dyz 19 -0.312162 1 Kr dxy + 20 -0.217828 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.729680D+00 - MO Center= 2.7D-16, 2.4D-16, -1.8D-16, r^2= 1.7D+00 + MO Center= 1.2D-16, -2.3D-18, -3.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.060460 1 Kr s 24 -1.978357 1 Kr dxx 27 -1.978357 1 Kr dyy 29 -1.978357 1 Kr dzz 3 -0.938036 1 Kr s 4 -0.505380 1 Kr s 2 -0.159078 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.200100D+00 + MO Center= -1.0D-16, -5.6D-18, 6.9D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.794649 1 Kr py 9 -0.661663 1 Kr px + 11 0.350558 1 Kr pz 7 -0.327177 1 Kr py + 6 0.272423 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.200100D+00 + MO Center= -9.5D-17, 1.3D-16, 3.9D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.812440 1 Kr px 10 0.722086 1 Kr py + 6 -0.334502 1 Kr px 7 -0.297301 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.128977D+00 + MO Center= 5.7D-17, 5.9D-21, 1.7D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.891204 1 Kr dzz 18 0.817693 1 Kr dxx + 22 -0.159611 1 Kr dyz + + Vector 11 Occ=1.000000D+00 E=-3.128977D+00 + MO Center= 3.2D-17, -2.5D-17, -3.5D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.947083 1 Kr dyy 22 0.517346 1 Kr dyz + 18 -0.510795 1 Kr dxx 23 -0.436287 1 Kr dzz + + Vector 12 Occ=1.000000D+00 E=-3.128977D+00 + MO Center= -5.1D-17, -1.7D-16, 9.1D-19, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.576847 1 Kr dyz 20 0.390910 1 Kr dxz + 21 -0.277461 1 Kr dyy 19 0.238359 1 Kr dxy + 18 0.236072 1 Kr dxx + + Vector 13 Occ=1.000000D+00 E=-3.128977D+00 + MO Center= 2.7D-17, 2.3D-17, -2.9D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.702856 1 Kr dxy 22 -0.233264 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.128977D+00 + MO Center= -2.9D-17, 8.5D-18, -3.9D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.675616 1 Kr dxz 22 -0.361866 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-8.160754D-01 + MO Center= -3.9D-16, -2.3D-16, -1.1D-15, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.672195 1 Kr s 3 0.472440 1 Kr s + 5 -0.455292 1 Kr s 2 0.172361 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.429731D-01 + MO Center= 3.8D-16, -4.1D-16, 8.1D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.777500 1 Kr pz 12 0.398108 1 Kr px + 11 0.361960 1 Kr pz 17 0.249145 1 Kr pz + 9 0.185336 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.429731D-01 + MO Center= -1.3D-16, -3.1D-16, -2.3D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.791093 1 Kr py 10 0.368287 1 Kr py + 12 0.332123 1 Kr px 16 0.253501 1 Kr py + 14 -0.164009 1 Kr pz 9 0.154618 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-3.429731D-01 + MO Center= -4.4D-16, 1.3D-16, -2.1D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.703019 1 Kr px 13 -0.370364 1 Kr py + 14 -0.362804 1 Kr pz 9 0.327285 1 Kr px + 15 0.225278 1 Kr px 10 -0.172420 1 Kr py + 11 -0.168901 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 2.604069D-01 + MO Center= 1.6D-13, 2.0D-13, -6.4D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.512780 1 Kr s 4 1.908341 1 Kr s + 24 -0.691632 1 Kr dxx 27 -0.691632 1 Kr dyy + 29 -0.691632 1 Kr dzz 3 -0.308337 1 Kr s + 2 0.194431 1 Kr s + + Vector 20 Occ=0.000000D+00 E= 2.618543D-01 + MO Center= -4.8D-15, 2.3D-13, 2.7D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.961156 1 Kr pz 14 -0.843139 1 Kr pz + 16 0.828792 1 Kr py 13 -0.727028 1 Kr py + 11 -0.276912 1 Kr pz 10 -0.238777 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 2.618543D-01 + MO Center= -5.7D-14, -4.4D-13, 3.8D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.957687 1 Kr py 13 -0.840096 1 Kr py + 17 -0.823507 1 Kr pz 14 0.722391 1 Kr pz + 10 -0.275912 1 Kr py 11 0.237255 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 2.618543D-01 + MO Center= -9.9D-14, 6.5D-15, -7.4D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.262940 1 Kr px 12 -1.107868 1 Kr px + 9 -0.363857 1 Kr px + + Vector 23 Occ=0.000000D+00 E= 4.536670D-01 + MO Center= 5.1D-17, 2.8D-16, -3.2D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 -0.896313 1 Kr dyy 24 0.853082 1 Kr dxx + 21 0.198971 1 Kr dyy 18 -0.189374 1 Kr dxx + 28 0.178431 1 Kr dyz + + Vector 24 Occ=0.000000D+00 E= 4.536670D-01 + MO Center= -8.0D-17, -2.2D-17, 5.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.005675 1 Kr dzz 24 -0.549142 1 Kr dxx + 27 -0.456533 1 Kr dyy 23 -0.223248 1 Kr dzz + 28 0.222395 1 Kr dyz + + Vector 25 Occ=0.000000D+00 E= 4.536670D-01 + MO Center= -6.7D-17, 4.5D-18, 1.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.688889 1 Kr dxz 28 -0.418180 1 Kr dyz + 20 -0.374913 1 Kr dxz 25 -0.225207 1 Kr dxy + + Vector 26 Occ=0.000000D+00 E= 4.536670D-01 + MO Center= -1.6D-16, 9.9D-17, 1.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.304316 1 Kr dxy 28 -1.178287 1 Kr dyz + 19 -0.289543 1 Kr dxy 22 0.261566 1 Kr dyz + + Vector 27 Occ=0.000000D+00 E= 4.536670D-01 + MO Center= 2.4D-16, 3.5D-16, 3.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.213087 1 Kr dyz 25 1.162335 1 Kr dxy + 26 0.468449 1 Kr dxz 22 -0.269291 1 Kr dyz + 19 -0.258025 1 Kr dxy 27 0.151994 1 Kr dyy + + Vector 28 Occ=0.000000D+00 E= 1.729680D+00 + MO Center= -1.1D-16, -6.3D-17, -7.2D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.060460 1 Kr s 24 -1.978357 1 Kr dxx + 27 -1.978357 1 Kr dyy 29 -1.978357 1 Kr dzz + 3 -0.938036 1 Kr s 4 -0.505380 1 Kr s + 2 -0.159078 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 4.8s wall: 4.8s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 8 7 10 + overlap 1.000 1.000 0.879 0.786 0.837 1.000 0.729 0.684 0.914 0.982 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 14 11 13 15 17 16 18 19 20 + overlap 0.869 0.930 0.940 0.947 1.000 0.731 0.676 0.849 1.000 0.985 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 27 25 27 28 29 + overlap 0.878 0.891 0.983 0.964 0.566 0.717 0.807 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.41E-4 2.43E-4 2.45E-4 4.90E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.32E-2 6.40E-2 6.42E-2 6.42E-2 6.42E-2 6.42E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.39 0.40 0.40 0.40 0.40 0.40 7.95E-2 0.0 0.0 0.0 +dft:xcrho 35 50 70 7.90E-2 8.22E-2 8.50E-2 8.01E-2 8.25E-2 8.59E-2 1.23E-3 0.0 0.0 0.0 +dft:tabcd 35 50 70 0.11 0.11 0.12 0.11 0.11 0.12 1.68E-3 0.0 0.0 0.0 +dft:ebf 35 50 70 3.10E-2 3.57E-2 4.00E-2 3.40E-2 3.54E-2 3.73E-2 5.34E-4 0.0 0.0 0.0 +dft:excf 35 50 70 1.20E-2 1.47E-2 1.80E-2 1.23E-2 1.30E-2 1.39E-2 1.98E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 1.49E-3 1.49E-3 1.50E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.01E-5 4.15E-5 4.43E-5 8.87E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 1.23E-3 1.23E-3 1.23E-3 1.23E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 4.05E-3 4.05E-3 4.05E-3 8.10E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.39 0.40 0.40 0.40 0.40 0.40 7.96E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 5.00E-3 6.00E-3 3.07E-3 3.15E-3 3.18E-3 4.19E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 6.75E-3 8.00E-3 7.84E-3 7.85E-3 7.86E-3 7.86E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.47 0.47 0.48 0.48 0.48 0.48 0.48 0.0 0.0 0.0 +dft:total 1 1 1 0.48 0.49 0.49 0.50 0.50 0.50 0.50 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 9.78D-05s + + + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.071730 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 0.576727 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F T T 0.000000 1.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -32298,12 +56434,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + KT2 Method XC Functional + Slater Exchange Functional 1.072 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 0.577 local + Grid Information ---------------- Grid used for XC integration: medium @@ -32315,7 +56453,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -32330,7 +56468,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -32339,17 +56477,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 KT2 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -32358,217 +56491,526 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 54.1 + Time prior to 1st pass: 54.1 - Time after variat. SCF: 548.0 - Time prior to 1st pass: 548.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2763.3420865387 -2.76D+03 1.28D-02 8.51D-01 548.8 - d= 0,ls=0.0,diis 2 -2763.3445263216 -2.44D-03 5.30D-03 4.13D-03 549.7 - d= 0,ls=0.0,diis 3 -2763.3447539050 -2.28D-04 2.32D-03 2.43D-03 550.5 - d= 0,ls=0.0,diis 4 -2763.3451051769 -3.51D-04 1.53D-05 5.24D-08 551.3 - d= 0,ls=0.0,diis 5 -2763.3451051872 -1.03D-08 1.74D-06 1.04D-09 552.2 + d= 0,ls=0.0,diis 1 -2763.3420863265 -2.76D+03 6.38D-03 2.13D-01 54.2 + 6.38D-03 2.13D-01 + d= 0,ls=0.0,diis 2 -2763.3445261048 -2.44D-03 2.65D-03 1.03D-03 54.3 + 2.65D-03 1.03D-03 + d= 0,ls=0.0,diis 3 -2763.3447539115 -2.28D-04 1.16D-03 6.08D-04 54.4 + 1.16D-03 6.08D-04 + d= 0,ls=0.0,diis 4 -2763.3451051760 -3.51D-04 7.67D-06 1.31D-08 54.5 + 7.67D-06 1.31D-08 + d= 0,ls=0.0,diis 5 -2763.3451051863 -1.03D-08 8.71D-07 2.61D-10 54.5 + 8.71D-07 2.61D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2763.345105187171 - One electron energy = -3828.886740449459 - Coulomb energy = 1171.107032820502 - Exchange-Corr. energy = -105.565397558215 + Total DFT energy = -2763.345105186310 + One electron energy = -3828.886739238559 + Coulomb energy = 1171.107031560333 + Exchange-Corr. energy = -105.565397508085 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987316 - Total iterative time = 4.2s + Total iterative time = 0.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.279653D+00 - MO Center= -7.6D-17, 2.4D-17, -2.7D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.279653D+00 + MO Center= 1.4D-16, -3.3D-16, -5.0D-18, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.913672 1 Kr py 11 -0.594826 1 Kr pz - 7 -0.375176 1 Kr py 8 0.244250 1 Kr pz - - Vector 9 Occ=2.000000D+00 E=-7.279653D+00 - MO Center= -2.0D-16, 1.1D-16, 4.7D-16, r^2= 9.7D-02 + 10 0.896902 1 Kr py 9 -0.531602 1 Kr px + 7 -0.368290 1 Kr py 11 0.330022 1 Kr pz + 6 0.218289 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.279653D+00 + MO Center= 2.3D-17, -3.5D-17, -6.9D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.089948 1 Kr px 6 -0.447559 1 Kr px - - Vector 10 Occ=2.000000D+00 E=-3.199296D+00 - MO Center= 2.1D-17, -5.2D-17, 8.7D-18, r^2= 1.1D-01 + 11 0.962865 1 Kr pz 10 -0.476061 1 Kr py + 8 -0.395376 1 Kr pz 9 -0.205442 1 Kr px + 7 0.195482 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.199296D+00 + MO Center= -4.2D-17, 4.2D-17, -1.5D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.627150 1 Kr dxy 22 0.558002 1 Kr dyz - - Vector 11 Occ=2.000000D+00 E=-3.199296D+00 - MO Center= 1.3D-17, -6.3D-17, -4.0D-17, r^2= 1.1D-01 + 18 0.945741 1 Kr dxx 21 -0.514824 1 Kr dyy + 22 0.476585 1 Kr dyz 23 -0.430916 1 Kr dzz + 20 -0.215666 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.199296D+00 + MO Center= -1.6D-18, -1.2D-17, -4.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.630234 1 Kr dyz 19 -0.555160 1 Kr dxy - - Vector 12 Occ=2.000000D+00 E=-3.199296D+00 - MO Center= 4.1D-17, -1.6D-17, -2.3D-16, r^2= 1.1D-01 + 22 0.916671 1 Kr dyz 23 0.789079 1 Kr dzz + 21 -0.609217 1 Kr dyy 20 0.248398 1 Kr dxz + 18 -0.179862 1 Kr dxx + + Vector 12 Occ=1.000000D+00 E=-3.199296D+00 + MO Center= -9.4D-19, -2.0D-17, 4.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.719123 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.199296D+00 - MO Center= -2.6D-17, 2.4D-17, -8.0D-17, r^2= 1.1D-01 + 22 1.332682 1 Kr dyz 21 0.593602 1 Kr dyy + 23 -0.403700 1 Kr dzz 19 -0.260664 1 Kr dxy + 18 -0.189902 1 Kr dxx 20 0.152159 1 Kr dxz + + Vector 13 Occ=1.000000D+00 E=-3.199296D+00 + MO Center= -7.0D-18, -7.3D-17, 9.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.910646 1 Kr dzz 18 -0.802216 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.199296D+00 - MO Center= -4.0D-17, 3.6D-17, -1.3D-17, r^2= 1.1D-01 + 20 1.287336 1 Kr dxz 19 -1.070141 1 Kr dxy + 22 -0.340692 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.199296D+00 + MO Center= 9.1D-17, -1.5D-16, -1.5D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.989018 1 Kr dyy 18 -0.588402 1 Kr dxx - 23 -0.400616 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-8.201611D-01 - MO Center= -1.2D-16, -1.9D-16, -1.6D-16, r^2= 8.2D-01 + 19 1.317249 1 Kr dxy 20 1.086895 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-8.201611D-01 + MO Center= -3.9D-15, 2.9D-15, 1.0D-15, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.684009 1 Kr s 3 0.467521 1 Kr s 5 -0.455962 1 Kr s 2 0.173025 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.438207D-01 - MO Center= -3.3D-15, 6.7D-16, -1.2D-15, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.438207D-01 + MO Center= 1.7D-15, 2.0D-15, -2.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.770164 1 Kr px 13 -0.433599 1 Kr py - 9 0.354819 1 Kr px 15 0.232696 1 Kr px - 10 -0.199762 1 Kr py - - Vector 17 Occ=2.000000D+00 E=-3.438207D-01 - MO Center= -5.5D-16, 1.1D-16, 1.0D-16, r^2= 1.2D+00 + 12 0.840358 1 Kr px 9 0.387158 1 Kr px + 15 0.253904 1 Kr px 14 -0.232836 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-3.438207D-01 + MO Center= -2.0D-15, -1.6D-15, 1.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.766577 1 Kr pz 13 0.368436 1 Kr py - 11 0.353167 1 Kr pz 12 0.243010 1 Kr px - 17 0.231612 1 Kr pz 10 0.169741 1 Kr py - - Vector 18 Occ=2.000000D+00 E=-3.438207D-01 - MO Center= 8.6D-16, 4.1D-16, -2.3D-16, r^2= 1.2D+00 + 13 0.823775 1 Kr py 10 0.379518 1 Kr py + 16 0.248894 1 Kr py 14 0.242167 1 Kr pz + 12 0.212575 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-3.438207D-01 + MO Center= -1.2D-15, 1.9D-15, 8.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.677263 1 Kr py 14 -0.439910 1 Kr pz - 12 0.360877 1 Kr px 10 0.312019 1 Kr py - 16 0.204627 1 Kr py 11 -0.202669 1 Kr pz - 9 0.166258 1 Kr px - + 14 0.818279 1 Kr pz 11 0.376987 1 Kr pz + 13 -0.286021 1 Kr py 17 0.247233 1 Kr pz + 12 0.176207 1 Kr px + Vector 19 Occ=0.000000D+00 E= 2.645871D-01 - MO Center= -3.1D-14, 3.4D-14, 8.4D-13, r^2= 3.6D+00 + MO Center= -3.5D-13, -1.8D-13, -8.7D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.270103 1 Kr pz 14 -1.103006 1 Kr pz - 11 -0.359012 1 Kr pz - + 15 1.104255 1 Kr px 12 -0.958978 1 Kr px + 16 0.569474 1 Kr py 13 -0.494553 1 Kr py + 9 -0.312133 1 Kr px 17 0.272502 1 Kr pz + 14 -0.236651 1 Kr pz 10 -0.160969 1 Kr py + Vector 20 Occ=0.000000D+00 E= 2.645871D-01 - MO Center= -1.2D-13, 1.9D-14, -5.1D-15, r^2= 3.6D+00 + MO Center= -1.3D-12, 1.9D-12, 1.1D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.255762 1 Kr px 12 -1.090552 1 Kr px - 9 -0.354958 1 Kr px 16 -0.195252 1 Kr py - 13 0.169565 1 Kr py - + 16 0.953683 1 Kr py 13 -0.828215 1 Kr py + 15 -0.629655 1 Kr px 17 0.558534 1 Kr pz + 12 0.546816 1 Kr px 14 -0.485053 1 Kr pz + 10 -0.269571 1 Kr py 9 0.177980 1 Kr px + 11 -0.157877 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 2.645871D-01 - MO Center= -3.3D-14, -2.1D-13, 7.5D-15, r^2= 3.6D+00 + MO Center= -1.4D-14, 1.9D-13, -3.4D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.255857 1 Kr py 13 -1.090635 1 Kr py - 10 -0.354985 1 Kr py 15 0.197129 1 Kr px - 12 -0.171194 1 Kr px - + 17 1.109829 1 Kr pz 14 -0.963818 1 Kr pz + 16 -0.619778 1 Kr py 13 0.538239 1 Kr py + 11 -0.313708 1 Kr pz 10 0.175189 1 Kr py + Vector 22 Occ=0.000000D+00 E= 2.655202D-01 - MO Center= 1.9D-13, 1.6D-13, -8.4D-13, r^2= 2.7D+00 + MO Center= 1.6D-12, -1.9D-12, -7.0D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.498759 1 Kr s 4 1.907667 1 Kr s 24 -0.683735 1 Kr dxx 27 -0.683735 1 Kr dyy 29 -0.683735 1 Kr dzz 3 -0.309892 1 Kr s 2 0.193893 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.553864D-01 - MO Center= 5.4D-16, -5.4D-16, -4.0D-16, r^2= 1.2D+00 + MO Center= 1.9D-15, -2.0D-16, 3.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.465831 1 Kr dxy 28 -0.813751 1 Kr dyz - 26 0.536161 1 Kr dxz 19 -0.320010 1 Kr dxy - 22 0.177652 1 Kr dyz - + 24 1.001497 1 Kr dxx 29 -0.580399 1 Kr dzz + 27 -0.421099 1 Kr dyy 28 0.268266 1 Kr dyz + 18 -0.218640 1 Kr dxx + Vector 24 Occ=0.000000D+00 E= 4.553864D-01 - MO Center= 2.1D-15, 7.1D-16, 4.4D-16, r^2= 1.2D+00 + MO Center= 8.8D-17, -1.1D-15, -1.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.903091 1 Kr dxx 26 -0.558432 1 Kr dxz - 28 -0.552193 1 Kr dyz 29 -0.533265 1 Kr dzz - 27 -0.369826 1 Kr dyy 18 -0.197156 1 Kr dxx - 25 -0.162835 1 Kr dxy - + 27 0.891246 1 Kr dyy 29 -0.746654 1 Kr dzz + 28 0.556316 1 Kr dyz 25 -0.199084 1 Kr dxy + 21 -0.194570 1 Kr dyy 23 0.163004 1 Kr dzz + Vector 25 Occ=0.000000D+00 E= 4.553864D-01 - MO Center= 4.9D-16, 5.6D-16, -1.2D-16, r^2= 1.2D+00 + MO Center= 3.7D-16, -3.0D-15, -1.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.375138 1 Kr dyz 26 0.629893 1 Kr dxz - 25 0.503428 1 Kr dxy 24 0.435343 1 Kr dxx - 22 -0.300210 1 Kr dyz 29 -0.259295 1 Kr dzz - 27 -0.176048 1 Kr dyy - + 28 1.389548 1 Kr dyz 25 -0.812333 1 Kr dxy + 29 0.374631 1 Kr dzz 22 -0.303356 1 Kr dyz + 26 -0.294642 1 Kr dxz 27 -0.254626 1 Kr dyy + 19 0.177343 1 Kr dxy + Vector 26 Occ=0.000000D+00 E= 4.553864D-01 - MO Center= 4.8D-16, -6.6D-16, 1.7D-15, r^2= 1.2D+00 + MO Center= 1.2D-16, 1.4D-17, 1.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.455299 1 Kr dxz 25 -0.814836 1 Kr dxy - 28 -0.508063 1 Kr dyz 20 -0.317710 1 Kr dxz - 19 0.177889 1 Kr dxy 24 0.152479 1 Kr dxx - + 26 1.659090 1 Kr dxz 28 0.523548 1 Kr dyz + 20 -0.362201 1 Kr dxz 25 0.298380 1 Kr dxy + Vector 27 Occ=0.000000D+00 E= 4.553864D-01 - MO Center= -7.6D-17, -5.2D-16, 3.2D-16, r^2= 1.2D+00 + MO Center= 1.3D-15, -1.3D-15, 5.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.924410 1 Kr dyy 29 -0.824754 1 Kr dzz - 21 -0.201810 1 Kr dyy 23 0.180054 1 Kr dzz - 25 -0.155359 1 Kr dxy - + 25 1.522832 1 Kr dxy 28 0.728225 1 Kr dyz + 26 -0.503915 1 Kr dxz 19 -0.332454 1 Kr dxy + 22 -0.158981 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 1.722283D+00 - MO Center= -1.5D-16, -2.6D-16, -1.5D-16, r^2= 1.7D+00 + MO Center= -8.8D-17, -1.4D-16, 6.3D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.073388 1 Kr s 24 -1.981792 1 Kr dxx 27 -1.981792 1 Kr dyy 29 -1.981792 1 Kr dzz 3 -0.928306 1 Kr s 4 -0.496989 1 Kr s 2 -0.157143 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.279653D+00 + MO Center= -3.2D-16, 3.7D-17, -3.2D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.064714 1 Kr px 6 -0.437198 1 Kr px + 10 0.226604 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.279653D+00 + MO Center= -3.2D-16, 2.4D-16, 2.0D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.960108 1 Kr py 11 0.460239 1 Kr pz + 7 -0.394244 1 Kr py 9 -0.249642 1 Kr px + 8 -0.188985 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.199296D+00 + MO Center= 1.5D-16, -6.0D-17, -6.9D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.983676 1 Kr dxx 21 -0.586578 1 Kr dyy + 23 -0.397098 1 Kr dzz 22 -0.175953 1 Kr dyz + + Vector 11 Occ=1.000000D+00 E=-3.199296D+00 + MO Center= -2.3D-18, -1.2D-16, -9.9D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.689834 1 Kr dyz 23 -0.170777 1 Kr dzz + 19 -0.152369 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.199296D+00 + MO Center= 6.1D-17, -3.6D-17, -9.6D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.819705 1 Kr dxy 23 0.719699 1 Kr dzz + 21 -0.643590 1 Kr dyy 20 -0.590997 1 Kr dxz + 22 0.269836 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.199296D+00 + MO Center= -2.1D-17, -5.7D-17, 5.1D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.063117 1 Kr dxz 19 -0.918611 1 Kr dxy + 23 0.522270 1 Kr dzz 21 -0.469380 1 Kr dyy + + Vector 14 Occ=1.000000D+00 E=-3.199296D+00 + MO Center= 1.1D-16, -1.6D-17, -2.9D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.220758 1 Kr dxz 19 1.196204 1 Kr dxy + + Vector 15 Occ=1.000000D+00 E=-8.201611D-01 + MO Center= -2.8D-15, 1.7D-15, 1.4D-15, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.684009 1 Kr s 3 0.467521 1 Kr s + 5 -0.455962 1 Kr s 2 0.173025 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.438207D-01 + MO Center= 1.7D-16, 5.3D-16, 2.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.874898 1 Kr px 9 0.403071 1 Kr px + 15 0.264340 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.438207D-01 + MO Center= -8.8D-16, 1.7D-16, -1.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.850772 1 Kr pz 11 0.391956 1 Kr pz + 17 0.257051 1 Kr pz 13 0.213181 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-3.438207D-01 + MO Center= -8.7D-16, -7.4D-16, 3.3D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.853936 1 Kr py 10 0.393414 1 Kr py + 16 0.258006 1 Kr py 14 -0.222305 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 2.645871D-01 + MO Center= -5.7D-13, -2.3D-13, 3.5D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.022230 1 Kr px 12 -0.887743 1 Kr px + 17 -0.634384 1 Kr pz 14 0.550923 1 Kr pz + 16 0.412966 1 Kr py 13 -0.358635 1 Kr py + 9 -0.288947 1 Kr px 11 0.179317 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.645871D-01 + MO Center= -3.2D-13, 5.7D-14, -4.7D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.052386 1 Kr pz 14 -0.913932 1 Kr pz + 15 0.703472 1 Kr px 12 -0.610922 1 Kr px + 11 -0.297471 1 Kr pz 9 -0.198846 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.645871D-01 + MO Center= -4.0D-13, 1.7D-12, 4.7D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.196599 1 Kr py 13 -1.039172 1 Kr py + 10 -0.338235 1 Kr py 17 0.328600 1 Kr pz + 14 -0.285369 1 Kr pz 15 -0.279483 1 Kr px + 12 0.242713 1 Kr px + + Vector 22 Occ=0.000000D+00 E= 2.655202D-01 + MO Center= 1.3D-12, -1.5D-12, -3.5D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.498759 1 Kr s 4 1.907667 1 Kr s + 24 -0.683735 1 Kr dxx 27 -0.683735 1 Kr dyy + 29 -0.683735 1 Kr dzz 3 -0.309892 1 Kr s + 2 0.193893 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.553864D-01 + MO Center= -3.8D-17, -9.0D-16, -4.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.881734 1 Kr dyy 29 -0.798071 1 Kr dzz + 28 -0.489990 1 Kr dyz 21 -0.192494 1 Kr dyy + 25 0.182102 1 Kr dxy 23 0.174229 1 Kr dzz + + Vector 24 Occ=0.000000D+00 E= 4.553864D-01 + MO Center= 1.0D-15, -9.9D-16, -8.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.940598 1 Kr dxx 28 -0.653275 1 Kr dyz + 27 -0.500137 1 Kr dyy 29 -0.440461 1 Kr dzz + 18 -0.205345 1 Kr dxx 26 -0.167501 1 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.553864D-01 + MO Center= 3.3D-16, 3.4D-16, 8.5D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.731662 1 Kr dxy 19 -0.378044 1 Kr dxy + 28 0.260768 1 Kr dyz 26 0.191104 1 Kr dxz + + Vector 26 Occ=0.000000D+00 E= 4.553864D-01 + MO Center= 8.6D-16, -2.6D-16, -2.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.402774 1 Kr dyz 26 0.625326 1 Kr dxz + 29 -0.441835 1 Kr dzz 24 0.378711 1 Kr dxx + 22 -0.306243 1 Kr dyz 25 -0.269544 1 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.553864D-01 + MO Center= 9.7D-16, -2.9D-16, -1.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.631068 1 Kr dxz 28 -0.643489 1 Kr dyz + 20 -0.356083 1 Kr dxz + + Vector 28 Occ=0.000000D+00 E= 1.722283D+00 + MO Center= -1.1D-16, 2.6D-17, 2.0D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.073388 1 Kr s 24 -1.981792 1 Kr dxx + 27 -1.981792 1 Kr dyy 29 -1.981792 1 Kr dzz + 3 -0.928306 1 Kr s 4 -0.496989 1 Kr s + 2 -0.157143 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 4.8s wall: 4.8s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 9 7 10 + overlap 1.000 1.000 0.931 0.967 0.956 1.000 0.943 0.958 0.982 0.918 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 11 13 14 15 16 18 17 19 21 + overlap 0.655 0.825 0.760 0.989 1.000 0.894 0.813 0.786 0.736 0.928 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 24 23 23 27 25 28 29 + overlap 0.790 1.000 0.847 0.797 0.593 0.752 0.879 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.44E-4 2.45E-4 2.46E-4 4.93E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.27E-2 6.40E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.39 0.39 0.40 0.40 0.40 0.40 8.07E-2 0.0 0.0 0.0 +dft:xcrho 35 50 75 7.80E-2 8.15E-2 8.30E-2 7.99E-2 8.26E-2 8.54E-2 1.14E-3 0.0 0.0 0.0 +dft:tabcd 35 50 75 0.11 0.11 0.12 0.11 0.11 0.12 1.57E-3 0.0 0.0 0.0 +dft:ebf 35 50 75 3.10E-2 3.32E-2 3.70E-2 3.53E-2 3.81E-2 4.44E-2 5.92E-4 0.0 0.0 0.0 +dft:excf 35 50 75 1.20E-2 1.37E-2 1.50E-2 1.23E-2 1.30E-2 1.37E-2 1.83E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 1.49E-3 1.49E-3 1.49E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.77E-5 3.89E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 1.26E-3 1.26E-3 1.27E-3 1.27E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.50E-3 3.00E-3 4.06E-3 4.06E-3 4.07E-3 8.14E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.39 0.40 0.40 0.40 0.40 0.40 8.09E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 3.10E-3 3.18E-3 3.21E-3 4.23E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.75E-3 8.00E-3 7.78E-3 7.80E-3 7.80E-3 7.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.47 0.47 0.48 0.49 0.49 0.49 0.49 0.0 0.0 0.0 +dft:total 1 1 1 0.48 0.49 0.50 0.50 0.50 0.50 0.50 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.63D-04s + + + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F T T F 0.000000 0.720000 + 29 F F F F T 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 T T F F F 1.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -32586,12 +57028,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + M05 metaGGA Exchange Functional 0.720 + M05 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -32603,7 +57047,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -32618,7 +57062,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -32627,18 +57071,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 M05 (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -32647,220 +57085,524 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 54.6 + Time prior to 1st pass: 54.6 - Time after variat. SCF: 552.8 - Time prior to 1st pass: 552.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.1907666035 -2.75D+03 7.40D-03 7.80D-02 553.8 - d= 0,ls=0.0,diis 2 -2753.1919635849 -1.20D-03 3.05D-04 1.77D-04 554.8 - d= 0,ls=0.0,diis 3 -2753.1919714660 -7.88D-06 6.16D-05 9.48D-07 555.8 - d= 0,ls=0.0,diis 4 -2753.1919715677 -1.02D-07 1.82D-05 1.44D-07 556.8 - d= 0,ls=0.0,diis 5 -2753.1919715877 -2.00D-08 1.22D-06 7.33D-10 557.8 + d= 0,ls=0.0,diis 1 -2753.1907665283 -2.75D+03 3.70D-03 1.95D-02 54.7 + 3.70D-03 1.95D-02 + d= 0,ls=0.0,diis 2 -2753.1919635116 -1.20D-03 1.53D-04 4.43D-05 54.8 + 1.53D-04 4.43D-05 + d= 0,ls=0.0,diis 3 -2753.1919714654 -7.95D-06 3.08D-05 2.37D-07 55.0 + 3.08D-05 2.37D-07 + d= 0,ls=0.0,diis 4 -2753.1919715670 -1.02D-07 9.09D-06 3.59D-08 55.1 + 9.09D-06 3.59D-08 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.191971587709 - One electron energy = -3827.681853699131 - Coulomb energy = 1169.832639390690 - Exchange-Corr. energy = -95.342757279267 + Total DFT energy = -2753.191971567011 + One electron energy = -3827.687075205702 + Coulomb energy = 1169.838078919244 + Exchange-Corr. energy = -95.342975280552 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 35.999999987085 + Numeric. integr. density = 35.999999987091 - Total iterative time = 5.0s + Total iterative time = 0.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.486158D+00 - MO Center= -3.8D-17, 1.0D-16, -5.4D-17, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.486144D+00 + MO Center= -7.5D-17, 6.3D-16, 2.4D-15, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.975506 1 Kr pz 10 -0.442824 1 Kr py - 8 -0.401976 1 Kr pz 9 -0.212587 1 Kr px - 7 0.182474 1 Kr py - - Vector 9 Occ=2.000000D+00 E=-7.486158D+00 - MO Center= -5.2D-16, -2.5D-17, 8.6D-17, r^2= 9.7D-02 + 11 1.052046 1 Kr pz 8 -0.433515 1 Kr pz + 9 -0.266013 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.486144D+00 + MO Center= 3.4D-15, 2.9D-15, 9.6D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.048725 1 Kr px 6 -0.432147 1 Kr px - 11 0.281707 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.300491D+00 - MO Center= -6.1D-17, -5.0D-17, -4.5D-17, r^2= 1.1D-01 + 9 0.835536 1 Kr px 10 0.691306 1 Kr py + 6 -0.344298 1 Kr px 7 -0.284866 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.300477D+00 + MO Center= -5.4D-16, 2.8D-18, -3.3D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.452124 1 Kr dxy 22 0.908983 1 Kr dyz - 20 0.174007 1 Kr dxz - - Vector 11 Occ=2.000000D+00 E=-3.300491D+00 - MO Center= 6.6D-17, 1.8D-16, -9.9D-17, r^2= 1.1D-01 + 18 0.922268 1 Kr dxx 23 -0.758542 1 Kr dzz + 20 0.213109 1 Kr dxz 21 -0.163726 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.300477D+00 + MO Center= -3.1D-16, -2.5D-16, -2.9D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.419242 1 Kr dyz 19 -0.925493 1 Kr dxy - 20 0.304366 1 Kr dxz - - Vector 12 Occ=2.000000D+00 E=-3.300491D+00 - MO Center= -5.3D-17, 1.2D-17, 1.2D-16, r^2= 1.1D-01 + 20 1.463487 1 Kr dxz 22 0.701978 1 Kr dyz + 21 0.314054 1 Kr dyy 18 -0.224942 1 Kr dxx + + Vector 12 Occ=1.000000D+00 E=-3.300477D+00 + MO Center= -2.6D-16, -5.8D-16, -4.1D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.685529 1 Kr dxz 22 -0.351131 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.300491D+00 - MO Center= 7.6D-17, 1.2D-17, -1.1D-16, r^2= 1.1D-01 + 21 0.928492 1 Kr dyy 23 -0.634790 1 Kr dzz + 20 -0.431999 1 Kr dxz 18 -0.293702 1 Kr dxx + 22 -0.265081 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.300477D+00 + MO Center= 3.0D-17, -1.7D-16, -3.6D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.921747 1 Kr dzz 18 -0.782473 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.300491D+00 - MO Center= 9.8D-17, -6.2D-17, -2.8D-17, r^2= 1.1D-01 + 22 1.539741 1 Kr dyz 20 -0.736579 1 Kr dxz + 19 0.223901 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.300477D+00 + MO Center= -4.7D-16, -4.3D-16, -2.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.984392 1 Kr dyy 18 -0.612517 1 Kr dxx - 23 -0.371875 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-9.123992D-01 - MO Center= 3.5D-16, -7.6D-16, 5.6D-16, r^2= 8.3D-01 + 19 1.700009 1 Kr dxy 20 0.222018 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-9.123921D-01 + MO Center= -8.3D-15, -7.6D-15, -7.1D-15, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.664243 1 Kr s 3 0.451472 1 Kr s - 5 -0.411574 1 Kr s 2 0.170220 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.966252D-01 - MO Center= 2.0D-15, 2.1D-16, -8.3D-16, r^2= 1.2D+00 + 4 0.664236 1 Kr s 3 0.451472 1 Kr s + 5 -0.411582 1 Kr s 2 0.170219 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.966205D-01 + MO Center= 2.7D-15, -4.2D-16, -8.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.654947 1 Kr pz 13 -0.467415 1 Kr py - 12 -0.362275 1 Kr px 11 0.303602 1 Kr pz - 10 -0.216671 1 Kr py 17 0.200186 1 Kr pz - 9 -0.167934 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-3.966252D-01 - MO Center= -7.2D-17, -2.9D-16, 3.9D-16, r^2= 1.2D+00 + 12 0.742825 1 Kr px 14 -0.431711 1 Kr pz + 9 0.344339 1 Kr px 15 0.227049 1 Kr px + 13 -0.201265 1 Kr py 11 -0.200121 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-3.966205D-01 + MO Center= 9.3D-15, 1.1D-14, 1.2D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.697906 1 Kr py 14 0.535701 1 Kr pz - 10 0.323516 1 Kr py 11 0.248326 1 Kr pz - 16 0.213316 1 Kr py 17 0.163738 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-3.966252D-01 - MO Center= -1.7D-15, 5.0D-16, -1.5D-16, r^2= 1.2D+00 + 14 0.541805 1 Kr pz 13 0.525405 1 Kr py + 12 0.457240 1 Kr px 11 0.251155 1 Kr pz + 10 0.243553 1 Kr py 9 0.211955 1 Kr px + 17 0.165606 1 Kr pz 16 0.160593 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-3.966205D-01 + MO Center= 9.6D-17, 8.3D-16, -2.7D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.801751 1 Kr px 9 0.371654 1 Kr px - 13 -0.270420 1 Kr py 14 0.250488 1 Kr pz - 15 0.245057 1 Kr px - - Vector 19 Occ=0.000000D+00 E= 3.115129D-01 - MO Center= 3.7D-15, -7.0D-14, 9.2D-14, r^2= 3.6D+00 + 13 0.679789 1 Kr py 14 -0.546575 1 Kr pz + 10 0.315118 1 Kr py 11 -0.253366 1 Kr pz + 16 0.207782 1 Kr py 17 -0.167064 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 3.115152D-01 + MO Center= 5.2D-14, -7.5D-14, 7.4D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.013243 1 Kr pz 14 -0.881669 1 Kr pz - 16 -0.767067 1 Kr py 13 0.667461 1 Kr py - 11 -0.288446 1 Kr pz 10 0.218366 1 Kr py - - Vector 20 Occ=0.000000D+00 E= 3.115129D-01 - MO Center= -8.7D-16, -5.4D-14, -4.1D-14, r^2= 3.6D+00 + 16 1.032482 1 Kr py 13 -0.898412 1 Kr py + 15 -0.733397 1 Kr px 12 0.638163 1 Kr px + 10 -0.293924 1 Kr py 9 0.208781 1 Kr px + + Vector 20 Occ=0.000000D+00 E= 3.115152D-01 + MO Center= -8.7D-13, -6.3D-13, -7.3D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.013970 1 Kr py 13 -0.882302 1 Kr py - 17 0.766940 1 Kr pz 14 -0.667349 1 Kr pz - 10 -0.288653 1 Kr py 11 -0.218329 1 Kr pz - - Vector 21 Occ=0.000000D+00 E= 3.115129D-01 - MO Center= -4.5D-14, -6.4D-16, 1.6D-15, r^2= 3.6D+00 + 15 1.029833 1 Kr px 12 -0.896107 1 Kr px + 16 0.740824 1 Kr py 13 -0.644627 1 Kr py + 9 -0.293170 1 Kr px 10 -0.210896 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 3.115152D-01 + MO Center= 6.6D-14, -2.1D-14, -6.2D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.270730 1 Kr px 12 -1.105720 1 Kr px - 9 -0.361747 1 Kr px - - Vector 22 Occ=0.000000D+00 E= 3.246498D-01 - MO Center= 4.2D-14, 1.2D-13, -5.3D-14, r^2= 2.8D+00 + 17 1.263581 1 Kr pz 14 -1.099503 1 Kr pz + 11 -0.359713 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 3.246534D-01 + MO Center= 7.5D-13, 7.2D-13, 6.9D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.614857 1 Kr s 4 1.896206 1 Kr s - 24 -0.741982 1 Kr dxx 27 -0.741982 1 Kr dyy - 29 -0.741982 1 Kr dzz 3 -0.334319 1 Kr s - 2 0.190237 1 Kr s - - Vector 23 Occ=0.000000D+00 E= 5.180867D-01 - MO Center= -1.1D-15, -5.4D-16, -2.2D-16, r^2= 1.2D+00 + 5 3.614863 1 Kr s 4 1.896207 1 Kr s + 24 -0.741985 1 Kr dxx 27 -0.741985 1 Kr dyy + 29 -0.741985 1 Kr dzz 3 -0.334318 1 Kr s + 2 0.190238 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.180912D-01 + MO Center= 2.2D-16, 1.9D-16, 6.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.707207 1 Kr dxy 19 -0.378051 1 Kr dxy - 26 -0.215956 1 Kr dxz 24 0.188545 1 Kr dxx - 29 -0.183043 1 Kr dzz - - Vector 24 Occ=0.000000D+00 E= 5.180867D-01 - MO Center= -5.2D-16, -6.7D-16, 4.3D-16, r^2= 1.2D+00 + 26 1.109293 1 Kr dxz 28 -0.981641 1 Kr dyz + 27 -0.541361 1 Kr dyy 29 0.328067 1 Kr dzz + 20 -0.245647 1 Kr dxz 22 0.217379 1 Kr dyz + 24 0.213295 1 Kr dxx 25 0.172240 1 Kr dxy + + Vector 24 Occ=0.000000D+00 E= 5.180912D-01 + MO Center= 1.9D-17, 1.5D-16, -1.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.301558 1 Kr dyz 26 1.166446 1 Kr dxz - 22 -0.288222 1 Kr dyz 20 -0.258303 1 Kr dxz - - Vector 25 Occ=0.000000D+00 E= 5.180867D-01 - MO Center= -4.3D-16, 1.5D-15, -8.7D-19, r^2= 1.2D+00 + 27 0.857155 1 Kr dyy 28 -0.764653 1 Kr dyz + 26 0.561967 1 Kr dxz 29 -0.430395 1 Kr dzz + 24 -0.426760 1 Kr dxx 21 -0.189812 1 Kr dyy + 22 0.169328 1 Kr dyz + + Vector 25 Occ=0.000000D+00 E= 5.180912D-01 + MO Center= 1.0D-16, -1.4D-17, 6.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.945351 1 Kr dxz 27 0.772749 1 Kr dyy - 28 -0.633525 1 Kr dyz 29 -0.414678 1 Kr dzz - 24 -0.358071 1 Kr dxx 20 -0.209342 1 Kr dxz - 21 -0.171121 1 Kr dyy 25 0.162896 1 Kr dxy - - Vector 26 Occ=0.000000D+00 E= 5.180867D-01 - MO Center= 3.1D-16, 1.9D-16, 7.5D-16, r^2= 1.2D+00 + 24 0.898660 1 Kr dxx 29 -0.862350 1 Kr dzz + 18 -0.199003 1 Kr dxx 23 0.190962 1 Kr dzz + + Vector 26 Occ=0.000000D+00 E= 5.180912D-01 + MO Center= 5.7D-16, 7.0D-16, 2.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.985292 1 Kr dyz 26 0.902885 1 Kr dxz - 27 -0.648974 1 Kr dyy 29 0.396605 1 Kr dzz - 24 0.252370 1 Kr dxx 22 0.218187 1 Kr dyz - 25 0.214234 1 Kr dxy 20 -0.199938 1 Kr dxz - - Vector 27 Occ=0.000000D+00 E= 5.180867D-01 - MO Center= 6.9D-16, -1.8D-16, -1.3D-15, r^2= 1.2D+00 + 28 1.250163 1 Kr dyz 26 1.204426 1 Kr dxz + 22 -0.276841 1 Kr dyz 25 0.271956 1 Kr dxy + 20 -0.266713 1 Kr dxz + + Vector 27 Occ=0.000000D+00 E= 5.180912D-01 + MO Center= 4.0D-16, 6.9D-16, -1.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.892303 1 Kr dxx 29 -0.822177 1 Kr dzz - 25 -0.358853 1 Kr dxy 18 -0.197595 1 Kr dxx - 23 0.182066 1 Kr dzz 28 -0.182082 1 Kr dyz - - Vector 28 Occ=0.000000D+00 E= 1.848412D+00 - MO Center= 3.0D-16, 1.6D-16, 5.5D-17, r^2= 1.7D+00 + 25 1.731565 1 Kr dxy 19 -0.383445 1 Kr dxy + 26 -0.336687 1 Kr dxz + + Vector 28 Occ=0.000000D+00 E= 1.848417D+00 + MO Center= -2.3D-15, -2.2D-15, -2.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.973920 1 Kr s 24 -1.959394 1 Kr dxx - 27 -1.959394 1 Kr dyy 29 -1.959394 1 Kr dzz - 3 -0.938533 1 Kr s 4 -0.561812 1 Kr s - 2 -0.165128 1 Kr s + 5 3.973914 1 Kr s 24 -1.959393 1 Kr dxx + 27 -1.959393 1 Kr dyy 29 -1.959393 1 Kr dzz + 3 -0.938532 1 Kr s 4 -0.561816 1 Kr s + 2 -0.165129 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.486144D+00 + MO Center= 1.8D-15, 2.7D-16, 2.6D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.035125 1 Kr px 6 -0.426543 1 Kr px + 11 -0.324661 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.486144D+00 + MO Center= 1.7D-15, 2.7D-15, 3.4D-15, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.800904 1 Kr pz 10 0.664064 1 Kr py + 9 0.332370 1 Kr px 8 -0.330028 1 Kr pz + 7 -0.273640 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.300477D+00 + MO Center= -6.0D-16, -1.4D-16, -1.6D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.989646 1 Kr dxx 21 -0.495843 1 Kr dyy + 23 -0.493803 1 Kr dzz 22 -0.163757 1 Kr dyz + + Vector 11 Occ=1.000000D+00 E=-3.300477D+00 + MO Center= 3.6D-17, -4.2D-16, -5.1D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.860331 1 Kr dyy 23 -0.858640 1 Kr dzz + + Vector 12 Occ=1.000000D+00 E=-3.300477D+00 + MO Center= -6.0D-16, -3.3D-16, -6.4D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.567307 1 Kr dxz 22 0.553287 1 Kr dyz + 19 0.445066 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.300477D+00 + MO Center= 6.7D-19, -2.0D-16, -4.4D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.561345 1 Kr dyz 20 -0.640786 1 Kr dxz + 19 0.297757 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.300477D+00 + MO Center= -3.5D-16, -3.6D-16, 1.3D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.635123 1 Kr dxy 22 -0.439249 1 Kr dyz + 20 -0.307339 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-9.123921D-01 + MO Center= -7.6D-15, -7.2D-15, -6.6D-15, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.664236 1 Kr s 3 0.451472 1 Kr s + 5 -0.411582 1 Kr s 2 0.170219 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.966205D-01 + MO Center= 1.0D-14, 1.1D-14, 3.7D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.636075 1 Kr py 12 0.584000 1 Kr px + 10 0.294855 1 Kr py 9 0.270715 1 Kr px + 16 0.194420 1 Kr py 14 0.181723 1 Kr pz + 15 0.178503 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.966205D-01 + MO Center= 5.7D-16, -1.8D-15, 5.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.791725 1 Kr pz 11 0.367006 1 Kr pz + 13 -0.360965 1 Kr py 17 0.241996 1 Kr pz + 10 -0.167326 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-3.966205D-01 + MO Center= 1.9D-15, -1.4D-15, -1.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.645033 1 Kr px 13 -0.493745 1 Kr py + 14 -0.344703 1 Kr pz 9 0.299007 1 Kr px + 10 -0.228877 1 Kr py 15 0.197158 1 Kr px + 11 -0.159788 1 Kr pz 16 -0.150916 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.115152D-01 + MO Center= 1.0D-13, -1.0D-13, -2.0D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.905321 1 Kr py 15 0.875605 1 Kr px + 13 0.787763 1 Kr py 12 -0.761905 1 Kr px + 10 0.257724 1 Kr py 9 -0.249265 1 Kr px + 17 -0.174183 1 Kr pz 14 0.151565 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.115152D-01 + MO Center= -6.0D-13, -6.1D-13, 1.7D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.891184 1 Kr py 15 0.871612 1 Kr px + 13 -0.775462 1 Kr py 12 -0.758432 1 Kr px + 10 -0.253700 1 Kr py 17 -0.250424 1 Kr pz + 9 -0.248128 1 Kr px 14 0.217906 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 3.115152D-01 + MO Center= -2.1D-13, -3.8D-14, -8.5D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.234333 1 Kr pz 14 -1.074052 1 Kr pz + 11 -0.351386 1 Kr pz 15 0.300395 1 Kr px + 12 -0.261388 1 Kr px + + Vector 22 Occ=0.000000D+00 E= 3.246534D-01 + MO Center= 7.0D-13, 7.5D-13, 7.0D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.614863 1 Kr s 4 1.896207 1 Kr s + 24 -0.741985 1 Kr dxx 27 -0.741985 1 Kr dyy + 29 -0.741985 1 Kr dzz 3 -0.334318 1 Kr s + 2 0.190238 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.180912D-01 + MO Center= 1.1D-15, 5.5D-16, 1.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.973727 1 Kr dxx 27 -0.740310 1 Kr dyy + 29 -0.233417 1 Kr dzz 18 -0.215626 1 Kr dxx + 21 0.163937 1 Kr dyy + + Vector 24 Occ=0.000000D+00 E= 5.180912D-01 + MO Center= 7.1D-16, 4.5D-16, -2.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.523360 1 Kr dxy 26 -0.623502 1 Kr dxz + 28 0.561525 1 Kr dyz 19 -0.337339 1 Kr dxy + 29 0.161434 1 Kr dzz + + Vector 25 Occ=0.000000D+00 E= 5.180912D-01 + MO Center= 4.7D-16, 9.4D-16, 1.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.475108 1 Kr dyz 26 0.952019 1 Kr dxz + 22 -0.326654 1 Kr dyz 20 -0.210819 1 Kr dxz + + Vector 26 Occ=0.000000D+00 E= 5.180912D-01 + MO Center= -2.1D-15, 2.1D-15, 2.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.345066 1 Kr dxz 25 0.772623 1 Kr dxy + 28 -0.772161 1 Kr dyz 20 -0.297857 1 Kr dxz + 29 0.194727 1 Kr dzz 19 -0.171093 1 Kr dxy + 22 0.170991 1 Kr dyz + + Vector 27 Occ=0.000000D+00 E= 5.180912D-01 + MO Center= 4.7D-16, 9.0D-16, 1.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.957646 1 Kr dzz 27 -0.679107 1 Kr dyy + 25 -0.422725 1 Kr dxy 24 -0.278539 1 Kr dxx + 23 -0.212065 1 Kr dzz 21 0.150384 1 Kr dyy + + Vector 28 Occ=0.000000D+00 E= 1.848417D+00 + MO Center= -2.4D-15, -2.1D-15, -2.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.973914 1 Kr s 24 -1.959393 1 Kr dxx + 27 -1.959393 1 Kr dyy 29 -1.959393 1 Kr dzz + 3 -0.938532 1 Kr s 4 -0.561816 1 Kr s + 2 -0.165129 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.6s wall: 5.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 9 9 10 + overlap 1.000 1.000 0.847 0.999 0.847 1.000 0.806 0.701 0.705 0.916 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 11 13 14 15 18 16 17 19 20 + overlap 0.873 0.899 0.992 0.934 1.000 0.934 0.899 0.896 0.963 0.950 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 26 27 23 25 24 28 29 + overlap 0.941 1.000 0.828 0.625 0.711 0.946 0.909 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.92E-4 1.94E-4 1.95E-4 4.88E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.70E-2 6.05E-2 6.30E-2 6.44E-2 6.44E-2 6.44E-2 6.44E-2 0.0 0.0 0.0 +dft: xc 4 4 4 0.43 0.43 0.43 0.43 0.43 0.43 0.11 0.0 0.0 0.0 +dft:xcrho 28 41 68 0.15 0.15 0.15 0.15 0.15 0.16 2.28E-3 0.0 0.0 0.0 +dft:tabcd 28 41 68 9.00E-2 9.37E-2 9.80E-2 9.28E-2 9.48E-2 9.69E-2 1.43E-3 0.0 0.0 0.0 +dft:ebf 28 41 68 2.70E-2 2.90E-2 3.10E-2 2.75E-2 2.84E-2 3.02E-2 4.44E-4 0.0 0.0 0.0 +dft:excf 28 41 68 3.30E-2 3.55E-2 3.80E-2 3.33E-2 3.52E-2 3.73E-2 5.49E-4 0.0 0.0 0.0 +dft:diag 9 9 9 3.00E-3 3.00E-3 3.00E-3 1.22E-3 1.22E-3 1.22E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.00E-5 3.18E-5 3.31E-5 8.29E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 9.99E-4 1.00E-3 1.00E-3 9.71E-4 9.72E-4 9.73E-4 1.22E-4 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.00E-3 3.00E-3 3.25E-3 3.25E-3 3.26E-3 8.14E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 0.43 0.43 0.43 0.44 0.44 0.44 0.11 0.0 0.0 0.0 +dft:dgemm 61 61 61 2.00E-3 2.75E-3 3.00E-3 2.45E-3 2.52E-3 2.54E-3 4.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.50E-3 8.00E-3 7.77E-3 7.79E-3 7.79E-3 7.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.50 0.51 0.51 0.52 0.52 0.52 0.52 0.0 0.0 0.0 +dft:total 1 1 1 0.51 0.52 0.53 0.53 0.53 0.53 0.53 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.66D+02 + with a timing overhead of 1.06D-04s + + + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.560000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F T T F 0.000000 0.440000 + 30 F F F F T 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 T T F F F 1.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -32878,12 +57620,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.560 + M05-2X metaGGA Exchange Functional 0.440 + M05-2X Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -32895,7 +57639,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -32910,7 +57654,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -32919,18 +57663,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.56000000 Hartree-Fock Exchange - 1.00000000 M05-2X (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -32939,150 +57677,160 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 55.2 + Time prior to 1st pass: 55.2 - Time after variat. SCF: 558.4 - Time prior to 1st pass: 558.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.2216438756 -2.75D+03 8.40D-03 1.73D+00 559.4 - d= 0,ls=0.0,diis 2 -2753.2254694835 -3.83D-03 7.60D-04 1.65D-04 560.4 - d= 0,ls=0.0,diis 3 -2753.2254855062 -1.60D-05 2.14D-04 2.45D-05 561.4 - d= 0,ls=0.0,diis 4 -2753.2254883219 -2.82D-06 1.58D-05 1.80D-07 562.4 - d= 0,ls=0.0,diis 5 -2753.2254883389 -1.70D-08 8.46D-07 1.07D-10 563.3 + d= 0,ls=0.0,diis 1 -2753.2216439064 -2.75D+03 4.20D-03 4.32D-01 55.3 + 4.20D-03 4.32D-01 + d= 0,ls=0.0,diis 2 -2753.2254695128 -3.83D-03 3.80D-04 4.13D-05 55.4 + 3.80D-04 4.13D-05 + d= 0,ls=0.0,diis 3 -2753.2254855090 -1.60D-05 1.07D-04 6.12D-06 55.5 + 1.07D-04 6.12D-06 + d= 0,ls=0.0,diis 4 -2753.2254883249 -2.82D-06 7.89D-06 4.49D-08 55.6 + 7.89D-06 4.49D-08 + d= 0,ls=0.0,diis 5 -2753.2254883419 -1.70D-08 4.23D-07 2.67D-11 55.7 + 4.23D-07 2.67D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.225488338922 - One electron energy = -3827.948306576538 - Coulomb energy = 1170.092677183583 - Exchange-Corr. energy = -95.369858945967 + Total DFT energy = -2753.225488341869 + One electron energy = -3827.948306634058 + Coulomb energy = 1170.092677244282 + Exchange-Corr. energy = -95.369858952092 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987534 - Total iterative time = 4.9s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.720842D+00 - MO Center= -6.4D-13, -3.1D-13, -4.9D-13, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.720842D+00 + MO Center= 1.7D-12, 9.7D-13, 1.3D-12, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.833725 1 Kr py 9 -0.704069 1 Kr px - 7 -0.344179 1 Kr py 6 0.290654 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-7.720842D+00 - MO Center= 1.7D-12, 1.4D-12, 8.1D-13, r^2= 9.7D-02 + 9 0.757514 1 Kr px 11 0.606138 1 Kr pz + 10 0.499600 1 Kr py 6 -0.312717 1 Kr px + 8 -0.250226 1 Kr pz 7 -0.206245 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.720842D+00 + MO Center= -7.8D-13, -3.8D-13, -2.2D-13, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.761045 1 Kr px 10 0.640300 1 Kr py - 11 0.449062 1 Kr pz 6 -0.314175 1 Kr px - 7 -0.264329 1 Kr py 8 -0.185382 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.512353D+00 - MO Center= 6.2D-13, 5.4D-13, 1.5D-13, r^2= 1.1D-01 + 9 0.765738 1 Kr px 11 -0.724534 1 Kr pz + 6 -0.316112 1 Kr px 8 0.299103 1 Kr pz + 10 -0.282004 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.512353D+00 + MO Center= 1.1D-14, 5.7D-13, 4.7D-13, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.670038 1 Kr dxy 22 0.419024 1 Kr dyz - - Vector 11 Occ=2.000000D+00 E=-3.512353D+00 - MO Center= -1.2D-13, 5.0D-13, 3.9D-13, r^2= 1.1D-01 + 21 0.895914 1 Kr dyy 23 -0.808006 1 Kr dzz + 22 0.203087 1 Kr dyz + + Vector 11 Occ=1.000000D+00 E=-3.512353D+00 + MO Center= 6.4D-13, 2.3D-14, 6.3D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.666219 1 Kr dyz 19 -0.418159 1 Kr dxy - - Vector 12 Occ=2.000000D+00 E=-3.512353D+00 - MO Center= 5.6D-13, 2.7D-14, 5.1D-13, r^2= 1.1D-01 + 18 0.911408 1 Kr dxx 22 0.670880 1 Kr dyz + 23 -0.486576 1 Kr dzz 21 -0.424832 1 Kr dyy + + Vector 12 Occ=1.000000D+00 E=-3.512353D+00 + MO Center= 1.4D-13, 6.7D-13, 7.1D-13, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.718038 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.512353D+00 - MO Center= 6.2D-13, 1.6D-14, 3.7D-13, r^2= 1.1D-01 + 22 1.563682 1 Kr dyz 18 -0.384726 1 Kr dxx + 23 0.314827 1 Kr dzz + + Vector 13 Occ=1.000000D+00 E=-3.512353D+00 + MO Center= 4.6D-13, -1.1D-13, 4.1D-13, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.946139 1 Kr dxx 23 -0.738213 1 Kr dzz - 21 -0.207926 1 Kr dyy - - Vector 14 Occ=2.000000D+00 E=-3.512353D+00 - MO Center= 4.4D-14, 6.4D-13, 2.9D-13, r^2= 1.1D-01 + 20 1.690393 1 Kr dxz 19 -0.285171 1 Kr dxy + 22 -0.161221 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.512353D+00 + MO Center= 4.7D-13, 5.6D-13, 7.1D-14, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.971893 1 Kr dyy 23 -0.665920 1 Kr dzz - 18 -0.305974 1 Kr dxx - - Vector 15 Occ=2.000000D+00 E=-1.002171D+00 + 19 1.696879 1 Kr dxy 20 0.276877 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-1.002171D+00 MO Center= 5.1D-12, 5.1D-12, 5.1D-12, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.653222 1 Kr s 3 0.485903 1 Kr s 5 -0.452407 1 Kr s 2 0.170741 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-4.566828D-01 - MO Center= 3.7D-13, -5.4D-12, 1.9D-12, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-4.566828D-01 + MO Center= -1.2D-11, -1.3D-11, -1.4D-11, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.815561 1 Kr py 10 0.378866 1 Kr py - 14 -0.335679 1 Kr pz 16 0.243781 1 Kr py - 11 -0.155938 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-4.566828D-01 - MO Center= -4.3D-12, 1.9D-13, 1.8D-12, r^2= 1.2D+00 + 14 0.570626 1 Kr pz 13 0.500348 1 Kr py + 12 0.458227 1 Kr px 11 0.265082 1 Kr pz + 10 0.232435 1 Kr py 9 0.212868 1 Kr px + 17 0.170567 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-4.566828D-01 + MO Center= -4.8D-14, -5.7D-13, 2.7D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.788809 1 Kr px 14 -0.397333 1 Kr pz - 9 0.366438 1 Kr px 15 0.235784 1 Kr px - 11 -0.184580 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-4.566828D-01 - MO Center= -9.5D-12, -8.2D-12, -1.7D-11, r^2= 1.2D+00 + 13 0.731681 1 Kr py 14 -0.401500 1 Kr pz + 10 0.339900 1 Kr py 12 -0.298954 1 Kr px + 16 0.218708 1 Kr py 11 -0.186516 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-4.566828D-01 + MO Center= -1.7D-12, -1.7D-13, 1.0D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.717899 1 Kr pz 12 0.394463 1 Kr px - 13 0.339047 1 Kr py 11 0.333498 1 Kr pz - 17 0.214589 1 Kr pz 9 0.183246 1 Kr px - 10 0.157503 1 Kr py - + 12 0.697559 1 Kr px 14 -0.546916 1 Kr pz + 9 0.324048 1 Kr px 11 -0.254068 1 Kr pz + 15 0.208509 1 Kr px 17 -0.163480 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 3.484295D-01 - MO Center= -4.6D-10, 1.2D-10, 7.2D-10, r^2= 3.6D+00 + MO Center= -2.0D-10, 1.2D-09, -2.2D-10, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.059821 1 Kr pz 14 -0.918750 1 Kr pz - 15 -0.682113 1 Kr px 12 0.591318 1 Kr px - 11 -0.301182 1 Kr pz 9 0.193844 1 Kr px - 16 0.175108 1 Kr py 13 -0.151800 1 Kr py - + 16 1.237331 1 Kr py 13 -1.072632 1 Kr py + 10 -0.351627 1 Kr py 17 -0.215578 1 Kr pz + 15 -0.204208 1 Kr px 14 0.186883 1 Kr pz + 12 0.177026 1 Kr px + Vector 20 Occ=0.000000D+00 E= 3.484295D-01 - MO Center= 2.6D-09, 1.5D-09, 1.4D-09, r^2= 3.6D+00 + MO Center= 1.0D-09, 8.9D-11, -4.7D-10, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.993828 1 Kr px 12 -0.861541 1 Kr px - 16 0.579327 1 Kr py 17 0.543920 1 Kr pz - 13 -0.502214 1 Kr py 14 -0.471520 1 Kr pz - 9 -0.282428 1 Kr px 10 -0.164634 1 Kr py - 11 -0.154572 1 Kr pz - + 15 1.155318 1 Kr px 12 -1.001535 1 Kr px + 17 -0.523952 1 Kr pz 14 0.454210 1 Kr pz + 9 -0.328320 1 Kr px + Vector 21 Occ=0.000000D+00 E= 3.484295D-01 - MO Center= -1.3D-10, 3.6D-10, -1.4D-10, r^2= 3.6D+00 + MO Center= 1.2D-09, 6.6D-10, 2.7D-09, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.119321 1 Kr py 13 -0.970330 1 Kr py - 17 -0.447317 1 Kr pz 15 -0.407665 1 Kr px - 14 0.387775 1 Kr pz 12 0.353401 1 Kr px - 10 -0.318091 1 Kr py - + 17 1.139369 1 Kr pz 14 -0.987710 1 Kr pz + 15 0.492649 1 Kr px 12 -0.427073 1 Kr px + 11 -0.323788 1 Kr pz 16 0.279816 1 Kr py + 13 -0.242571 1 Kr py + Vector 22 Occ=0.000000D+00 E= 3.508909D-01 MO Center= -2.0D-09, -2.0D-09, -2.0D-09, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -33091,51 +57839,48 @@ set dft:direct F 24 -0.716924 1 Kr dxx 27 -0.716924 1 Kr dyy 29 -0.716924 1 Kr dzz 3 -0.307602 1 Kr s 2 0.193368 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.662557D-01 - MO Center= 9.1D-14, 7.1D-14, 6.3D-14, r^2= 1.2D+00 + MO Center= 9.7D-14, 3.9D-14, 2.1D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.941784 1 Kr dxy 24 0.722230 1 Kr dxx - 29 -0.654504 1 Kr dzz 26 0.422540 1 Kr dxz - 28 -0.376607 1 Kr dyz 19 -0.206964 1 Kr dxy - 18 -0.158716 1 Kr dxx - + 24 1.009367 1 Kr dxx 27 -0.612917 1 Kr dyy + 29 -0.396450 1 Kr dzz 18 -0.221816 1 Kr dxx + Vector 24 Occ=0.000000D+00 E= 5.662557D-01 - MO Center= 7.4D-14, 9.3D-14, 1.1D-13, r^2= 1.2D+00 + MO Center= 3.7D-14, 8.1D-14, 9.1D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.234018 1 Kr dyz 25 0.862685 1 Kr dxy - 26 0.774887 1 Kr dxz 22 -0.271185 1 Kr dyz - 29 0.264887 1 Kr dzz 24 -0.230572 1 Kr dxx - 19 -0.189582 1 Kr dxy 20 -0.170287 1 Kr dxz - + 28 1.113395 1 Kr dyz 29 0.661767 1 Kr dzz + 27 -0.588598 1 Kr dyy 26 0.534167 1 Kr dxz + 22 -0.244677 1 Kr dyz + Vector 25 Occ=0.000000D+00 E= 5.662557D-01 - MO Center= 1.9D-14, 8.8D-15, -1.7D-14, r^2= 1.2D+00 + MO Center= -2.6D-14, 3.6D-14, 4.1D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.071835 1 Kr dxy 28 -0.989281 1 Kr dyz - 24 -0.555659 1 Kr dxx 29 0.364476 1 Kr dzz - 19 -0.235544 1 Kr dxy 22 0.217402 1 Kr dyz - 27 0.191183 1 Kr dyy 26 -0.180767 1 Kr dxz - + 28 1.130556 1 Kr dyz 25 -0.912362 1 Kr dxy + 29 -0.521425 1 Kr dzz 27 0.416991 1 Kr dyy + 26 -0.304273 1 Kr dxz 22 -0.248449 1 Kr dyz + 19 0.200499 1 Kr dxy + Vector 26 Occ=0.000000D+00 E= 5.662557D-01 - MO Center= 6.3D-14, -1.1D-14, 7.4D-14, r^2= 1.2D+00 + MO Center= 3.3D-14, -1.7D-14, 3.8D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.443149 1 Kr dxz 28 -0.687078 1 Kr dyz - 25 -0.522260 1 Kr dxy 20 -0.317143 1 Kr dxz - 29 0.282067 1 Kr dzz 27 -0.253161 1 Kr dyy - 22 0.150991 1 Kr dyz - + 26 1.633519 1 Kr dxz 20 -0.358979 1 Kr dxz + 25 -0.360302 1 Kr dxy 28 -0.261429 1 Kr dyz + 27 0.257072 1 Kr dyy 29 -0.242205 1 Kr dzz + Vector 27 Occ=0.000000D+00 E= 5.662557D-01 - MO Center= -7.7D-15, 8.0D-14, 1.4D-14, r^2= 1.2D+00 + MO Center= 1.0D-13, 1.0D-13, 5.2D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.965621 1 Kr dyy 29 -0.572611 1 Kr dzz - 26 0.471319 1 Kr dxz 24 -0.393010 1 Kr dxx - 25 -0.252425 1 Kr dxy 21 -0.212203 1 Kr dyy - + 25 1.463629 1 Kr dxy 28 0.723533 1 Kr dyz + 29 -0.336413 1 Kr dzz 19 -0.321644 1 Kr dxy + 27 0.277032 1 Kr dyy 26 0.252749 1 Kr dxz + 22 -0.159002 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 1.888529D+00 MO Center= -1.7D-12, -1.7D-12, -1.7D-12, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -33144,22 +57889,323 @@ set dft:direct F 27 -1.969987 1 Kr dyy 29 -1.969987 1 Kr dzz 3 -0.938992 1 Kr s 4 -0.533534 1 Kr s 2 -0.165611 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.720842D+00 + MO Center= 1.3D-12, 1.6D-12, 1.0D-12, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.728674 1 Kr py 9 0.625627 1 Kr px + 11 0.518127 1 Kr pz 7 -0.300812 1 Kr py + 6 -0.258272 1 Kr px 8 -0.213894 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.720842D+00 + MO Center= -5.8D-13, -6.7D-13, -1.3D-13, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.952325 1 Kr pz 10 -0.481815 1 Kr py + 8 -0.393139 1 Kr pz 9 -0.227514 1 Kr px + 7 0.198903 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.512353D+00 + MO Center= 5.8D-13, 5.3D-13, 2.0D-13, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.909119 1 Kr dxx 21 -0.727884 1 Kr dyy + 22 -0.427344 1 Kr dyz 23 -0.181235 1 Kr dzz + + Vector 11 Occ=1.000000D+00 E=-3.512353D+00 + MO Center= 6.7D-14, 5.5D-13, 4.5D-13, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.508480 1 Kr dyz 21 -0.435264 1 Kr dyy + 23 0.361898 1 Kr dzz 20 0.170405 1 Kr dxz + + Vector 12 Occ=1.000000D+00 E=-3.512353D+00 + MO Center= 4.6D-13, 5.1D-14, 5.7D-13, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.975930 1 Kr dxz 23 0.674416 1 Kr dzz + 22 -0.641799 1 Kr dyz 19 -0.487909 1 Kr dxy + 21 -0.353526 1 Kr dyy 18 -0.320891 1 Kr dxx + + Vector 13 Occ=1.000000D+00 E=-3.512353D+00 + MO Center= 3.3D-14, -5.5D-14, 8.0D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.996967 1 Kr dxz 19 -0.888952 1 Kr dxy + 23 -0.595420 1 Kr dzz 21 0.378752 1 Kr dyy + 22 0.306522 1 Kr dyz 18 0.216667 1 Kr dxx + + Vector 14 Occ=1.000000D+00 E=-3.512353D+00 + MO Center= 5.9D-13, 6.5D-13, 4.2D-13, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.385944 1 Kr dxy 20 0.996270 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-1.002171D+00 + MO Center= 5.1D-12, 5.1D-12, 5.1D-12, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.653222 1 Kr s 3 0.485903 1 Kr s + 5 -0.452407 1 Kr s 2 0.170741 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-4.566828D-01 + MO Center= -7.7D-14, -3.1D-13, -2.2D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.660678 1 Kr px 13 -0.584574 1 Kr py + 9 0.306916 1 Kr px 10 -0.271562 1 Kr py + 15 0.197484 1 Kr px 16 -0.174736 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-4.566828D-01 + MO Center= -1.2D-11, -1.1D-11, -1.5D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.612421 1 Kr pz 12 0.468489 1 Kr px + 13 0.437484 1 Kr py 11 0.284498 1 Kr pz + 9 0.217635 1 Kr px 10 0.203232 1 Kr py + 17 0.183060 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-4.566828D-01 + MO Center= -1.5D-12, -2.1D-12, 2.2D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.634951 1 Kr pz 13 -0.502806 1 Kr py + 12 -0.360495 1 Kr px 11 0.294964 1 Kr pz + 10 -0.233577 1 Kr py 17 0.189794 1 Kr pz + 9 -0.167467 1 Kr px 16 -0.150295 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.484295D-01 + MO Center= 2.3D-09, 2.1D-09, 1.2D-09, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.888217 1 Kr px 16 0.792384 1 Kr py + 12 -0.769988 1 Kr px 13 -0.686911 1 Kr py + 17 0.449843 1 Kr pz 14 -0.389965 1 Kr pz + 9 -0.252415 1 Kr px 10 -0.225181 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 3.484295D-01 + MO Center= -9.3D-12, 1.2D-11, -2.3D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.985851 1 Kr py 13 -0.854626 1 Kr py + 15 -0.780350 1 Kr px 12 0.676479 1 Kr px + 10 -0.280161 1 Kr py 9 0.221762 1 Kr px + 17 -0.195739 1 Kr pz 14 0.169685 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 3.484295D-01 + MO Center= -3.3D-10, -9.6D-11, 8.1D-10, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.174091 1 Kr pz 14 -1.017809 1 Kr pz + 15 -0.470410 1 Kr px 12 0.407794 1 Kr px + 11 -0.333656 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 3.508909D-01 + MO Center= -2.0D-09, -2.0D-09, -2.0D-09, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.560917 1 Kr s 4 1.904367 1 Kr s + 24 -0.716924 1 Kr dxx 27 -0.716924 1 Kr dyy + 29 -0.716924 1 Kr dzz 3 -0.307602 1 Kr s + 2 0.193368 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.662557D-01 + MO Center= 9.8D-14, 3.0D-14, 4.2D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.976763 1 Kr dxx 29 -0.642731 1 Kr dzz + 27 -0.334033 1 Kr dyy 25 0.295430 1 Kr dxy + 18 -0.214651 1 Kr dxx 26 -0.209586 1 Kr dxz + 28 -0.166692 1 Kr dyz + + Vector 24 Occ=0.000000D+00 E= 5.662557D-01 + MO Center= -2.5D-15, 8.5D-14, 5.1D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.947045 1 Kr dyy 29 -0.778138 1 Kr dzz + 21 -0.208121 1 Kr dyy 26 0.192922 1 Kr dxz + 23 0.171002 1 Kr dzz 24 -0.168908 1 Kr dxx + + Vector 25 Occ=0.000000D+00 E= 5.662557D-01 + MO Center= 1.2D-14, 4.9D-14, -2.0D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.318575 1 Kr dxy 28 -1.101136 1 Kr dyz + 19 -0.289767 1 Kr dxy 22 0.241983 1 Kr dyz + 24 -0.206749 1 Kr dxx 26 -0.191174 1 Kr dxz + + Vector 26 Occ=0.000000D+00 E= 5.662557D-01 + MO Center= 3.3D-14, 1.0D-14, 6.6D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.228683 1 Kr dyz 26 -0.926025 1 Kr dxz + 25 0.854099 1 Kr dxy 22 -0.270013 1 Kr dyz + 20 0.203501 1 Kr dxz 19 -0.187695 1 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 5.662557D-01 + MO Center= 1.0D-13, 6.4D-14, 1.0D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.463309 1 Kr dxz 25 0.745588 1 Kr dxy + 28 0.595228 1 Kr dyz 20 -0.321574 1 Kr dxz + 19 -0.163849 1 Kr dxy + + Vector 28 Occ=0.000000D+00 E= 1.888529D+00 + MO Center= -1.7D-12, -1.7D-12, -1.7D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.020046 1 Kr s 24 -1.969987 1 Kr dxx + 27 -1.969987 1 Kr dyy 29 -1.969987 1 Kr dzz + 3 -0.938992 1 Kr s 4 -0.533534 1 Kr s + 2 -0.165611 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.6s wall: 5.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 9 8 7 12 + overlap 1.000 1.000 0.836 0.840 0.996 1.000 0.779 0.967 0.787 0.611 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 13 14 15 17 16 18 20 21 + overlap 0.727 0.839 0.640 0.880 1.000 0.996 0.751 0.752 0.878 0.724 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 19 22 23 24 25 26 26 28 29 + overlap 0.724 1.000 0.926 0.610 0.795 0.692 0.600 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.48E-4 2.48E-4 2.50E-4 4.99E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.22E-2 6.30E-2 6.43E-2 6.43E-2 6.43E-2 6.43E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.54 0.54 0.54 0.54 0.54 0.54 0.11 0.0 0.0 0.0 +dft:xcrho 40 50 55 0.18 0.19 0.20 0.18 0.19 0.19 3.48E-3 0.0 0.0 0.0 +dft:tabcd 40 50 55 0.11 0.12 0.13 0.12 0.12 0.13 2.28E-3 0.0 0.0 0.0 +dft:ebf 40 50 55 2.80E-2 3.25E-2 3.50E-2 3.43E-2 3.58E-2 3.71E-2 6.74E-4 0.0 0.0 0.0 +dft:excf 40 50 55 4.20E-2 4.50E-2 5.00E-2 4.20E-2 4.44E-2 4.65E-2 8.46E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.75E-3 2.00E-3 1.49E-3 1.49E-3 1.49E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.90E-5 4.22E-5 8.44E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 1.21E-3 1.22E-3 1.22E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 4.03E-3 4.03E-3 4.04E-3 8.07E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.54 0.54 0.54 0.55 0.55 0.55 0.11 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 3.05E-3 3.13E-3 3.16E-3 4.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.25E-3 8.00E-3 7.91E-3 7.92E-3 7.93E-3 7.93E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.61 0.62 0.62 0.63 0.63 0.63 0.63 0.0 0.0 0.0 +dft:total 1 1 1 0.63 0.63 0.64 0.64 0.64 0.64 0.64 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 9.78D-05s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.270000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F T 0.000000 0.000000 + 36 F F T T F 0.000000 1.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 T T F F F 1.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -33177,12 +58223,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06 Method XC Functional + Hartree-Fock (Exact) Exchange 0.270 + M06 Exchange Functional 1.000 + M06 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -33194,7 +58242,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -33209,7 +58257,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -33218,18 +58266,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.27000000 Hartree-Fock Exchange - 1.00000000 M06 (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -33238,215 +58280,527 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 55.8 + Time prior to 1st pass: 55.8 - Time after variat. SCF: 564.0 - Time prior to 1st pass: 564.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.1277703119 -2.75D+03 6.22D-03 1.73D-01 565.1 - d= 0,ls=0.0,diis 2 -2753.1291875863 -1.42D-03 1.04D-03 2.01D-04 566.1 - d= 0,ls=0.0,diis 3 -2753.1292127993 -2.52D-05 3.54D-04 5.16D-05 567.2 - d= 0,ls=0.0,diis 4 -2753.1292199709 -7.17D-06 3.13D-05 6.61D-07 568.2 - d= 0,ls=0.0,diis 5 -2753.1292200344 -6.35D-08 1.64D-06 1.96D-09 569.3 + d= 0,ls=0.0,diis 1 -2753.1277696684 -2.75D+03 3.11D-03 4.32D-02 55.9 + 3.11D-03 4.32D-02 + d= 0,ls=0.0,diis 2 -2753.1291869639 -1.42D-03 5.18D-04 5.03D-05 56.0 + 5.18D-04 5.03D-05 + d= 0,ls=0.0,diis 3 -2753.1292128030 -2.58D-05 1.77D-04 1.29D-05 56.1 + 1.77D-04 1.29D-05 + d= 0,ls=0.0,diis 4 -2753.1292199699 -7.17D-06 1.57D-05 1.65D-07 56.3 + 1.57D-05 1.65D-07 + d= 0,ls=0.0,diis 5 -2753.1292200336 -6.36D-08 8.25D-07 4.95D-10 56.4 + 8.25D-07 4.95D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.129220034427 - One electron energy = -3827.908628561911 - Coulomb energy = 1170.065152103995 - Exchange-Corr. energy = -95.285743576512 + Total DFT energy = -2753.129220033558 + One electron energy = -3827.908627275014 + Coulomb energy = 1170.065150763894 + Exchange-Corr. energy = -95.285743522438 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987215 - Total iterative time = 5.3s + Total iterative time = 0.6s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.508208D+00 - MO Center= 1.6D-17, -3.4D-16, -1.7D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.508208D+00 + MO Center= 2.0D-16, -1.2D-16, -1.8D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.719464 1 Kr py 9 0.669770 1 Kr px - 11 0.475785 1 Kr pz 7 -0.296655 1 Kr py - 6 -0.276165 1 Kr px 8 -0.196180 1 Kr pz - - Vector 9 Occ=2.000000D+00 E=-7.508208D+00 - MO Center= 6.0D-17, -1.6D-16, -2.9D-17, r^2= 9.7D-02 + 9 0.765816 1 Kr px 11 -0.601887 1 Kr pz + 10 -0.493812 1 Kr py 6 -0.315768 1 Kr px + 8 0.248175 1 Kr pz 7 0.203613 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.508208D+00 + MO Center= -6.0D-16, -6.2D-16, -3.2D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.831649 1 Kr px 10 -0.698446 1 Kr py - 6 -0.342912 1 Kr px 7 0.287989 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.309070D+00 - MO Center= 4.2D-17, -9.3D-17, 4.6D-18, r^2= 1.1D-01 + 9 0.745040 1 Kr px 10 0.709825 1 Kr py + 11 0.365589 1 Kr pz 6 -0.307201 1 Kr px + 7 -0.292681 1 Kr py 8 -0.150743 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.309070D+00 + MO Center= -1.7D-17, 4.9D-18, -6.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.715047 1 Kr dxy 22 0.154742 1 Kr dyz - - Vector 11 Occ=2.000000D+00 E=-3.309070D+00 - MO Center= 1.2D-17, -1.3D-16, 3.3D-17, r^2= 1.1D-01 + 23 -0.876059 1 Kr dzz 18 0.808065 1 Kr dxx + 22 0.267703 1 Kr dyz 19 0.203474 1 Kr dxy + + Vector 11 Occ=1.000000D+00 E=-3.309070D+00 + MO Center= -1.6D-17, 2.0D-17, -6.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.703598 1 Kr dyz 20 -0.197216 1 Kr dxz - 19 -0.155094 1 Kr dxy - - Vector 12 Occ=2.000000D+00 E=-3.309070D+00 - MO Center= 5.7D-17, 6.6D-18, 4.1D-17, r^2= 1.1D-01 + 22 1.558809 1 Kr dyz 19 0.477073 1 Kr dxy + 20 -0.280503 1 Kr dxz 23 0.249087 1 Kr dzz + 21 -0.228609 1 Kr dyy + + Vector 12 Occ=1.000000D+00 E=-3.309070D+00 + MO Center= -8.4D-18, -4.3D-17, 5.4D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.710687 1 Kr dxz 22 0.197553 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.309070D+00 - MO Center= 1.3D-17, -2.1D-17, 6.3D-17, r^2= 1.1D-01 + 21 0.879353 1 Kr dyy 20 0.627939 1 Kr dxz + 18 -0.546925 1 Kr dxx 22 0.394355 1 Kr dyz + 23 -0.332428 1 Kr dzz 19 0.223606 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.309070D+00 + MO Center= -8.3D-17, -1.5D-17, -2.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.942642 1 Kr dzz 18 -0.745002 1 Kr dxx - 21 -0.197639 1 Kr dyy - - Vector 14 Occ=2.000000D+00 E=-3.309070D+00 - MO Center= -4.7D-19, 1.8D-16, -3.6D-17, r^2= 1.1D-01 + 20 1.536513 1 Kr dxz 21 -0.397113 1 Kr dyy + 19 0.360538 1 Kr dxy 23 0.217461 1 Kr dzz + 18 0.179652 1 Kr dxx + + Vector 14 Occ=1.000000D+00 E=-3.309070D+00 + MO Center= -4.0D-17, 4.1D-17, 7.1D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.974361 1 Kr dyy 18 -0.658290 1 Kr dxx - 23 -0.316072 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-9.073044D-01 - MO Center= -6.2D-16, 2.7D-15, -2.1D-15, r^2= 8.3D-01 + 19 1.586388 1 Kr dxy 22 -0.555267 1 Kr dyz + 20 -0.359648 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-9.073044D-01 + MO Center= 1.5D-16, 1.3D-15, 5.4D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.669175 1 Kr s 3 0.461282 1 Kr s 5 -0.428181 1 Kr s 2 0.171003 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.923700D-01 - MO Center= -8.9D-17, 9.9D-16, -6.1D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.923700D-01 + MO Center= -1.3D-16, 6.0D-16, -3.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.823221 1 Kr px 9 0.381589 1 Kr px - 14 -0.253547 1 Kr pz 15 0.250016 1 Kr px - 13 -0.196942 1 Kr py - - Vector 17 Occ=2.000000D+00 E=-3.923700D-01 - MO Center= 5.5D-16, -4.3D-16, 1.4D-15, r^2= 1.2D+00 + 12 0.819054 1 Kr px 9 0.379658 1 Kr px + 13 -0.297849 1 Kr py 15 0.248750 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.923700D-01 + MO Center= -1.2D-15, -8.3D-16, 1.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.826297 1 Kr pz 11 0.383015 1 Kr pz - 17 0.250950 1 Kr pz 13 -0.243994 1 Kr py - 12 0.196123 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-3.923700D-01 - MO Center= -7.0D-16, -6.2D-16, -5.9D-16, r^2= 1.2D+00 + 13 0.831895 1 Kr py 10 0.385610 1 Kr py + 12 0.293046 1 Kr px 16 0.252650 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-3.923700D-01 + MO Center= 5.2D-16, -4.8D-16, -9.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.826102 1 Kr py 10 0.382925 1 Kr py - 12 0.254181 1 Kr px 16 0.250891 1 Kr py - 14 0.183606 1 Kr pz - + 14 0.869899 1 Kr pz 11 0.403226 1 Kr pz + 17 0.264192 1 Kr pz 12 -0.155046 1 Kr px + Vector 19 Occ=0.000000D+00 E= 3.044027D-01 - MO Center= -6.4D-14, 3.2D-13, -1.1D-13, r^2= 2.8D+00 + MO Center= -5.7D-14, -1.3D-14, -1.1D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.590916 1 Kr s 4 1.899202 1 Kr s 24 -0.729752 1 Kr dxx 27 -0.729752 1 Kr dyy 29 -0.729752 1 Kr dzz 3 -0.331796 1 Kr s 2 0.191460 1 Kr s - + Vector 20 Occ=0.000000D+00 E= 3.110485D-01 - MO Center= 3.0D-14, 3.6D-15, 2.3D-15, r^2= 3.6D+00 + MO Center= 5.7D-14, 9.2D-15, 6.9D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.258374 1 Kr px 12 -1.093787 1 Kr px - 9 -0.357957 1 Kr px 16 0.161303 1 Kr py - + 15 1.255289 1 Kr px 12 -1.091106 1 Kr px + 9 -0.357079 1 Kr px 16 0.203499 1 Kr py + 13 -0.176883 1 Kr py + Vector 21 Occ=0.000000D+00 E= 3.110485D-01 - MO Center= -7.9D-15, -1.3D-14, 1.3D-13, r^2= 3.6D+00 + MO Center= -5.2D-16, 2.6D-15, -6.1D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.263536 1 Kr pz 14 -1.098275 1 Kr pz - 11 -0.359425 1 Kr pz - + 16 1.253804 1 Kr py 13 -1.089816 1 Kr py + 10 -0.356657 1 Kr py 15 -0.202514 1 Kr px + 12 0.176027 1 Kr px + Vector 22 Occ=0.000000D+00 E= 3.110485D-01 - MO Center= 4.1D-14, -3.1D-13, -2.8D-14, r^2= 3.6D+00 + MO Center= -2.8D-16, 8.5D-16, 1.0D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.255318 1 Kr py 13 -1.091132 1 Kr py - 10 -0.357088 1 Kr py 15 -0.168935 1 Kr px - + 17 1.269975 1 Kr pz 14 -1.103871 1 Kr pz + 11 -0.361257 1 Kr pz + Vector 23 Occ=0.000000D+00 E= 5.139700D-01 - MO Center= 7.1D-17, -9.9D-16, -5.8D-17, r^2= 1.2D+00 + MO Center= 2.1D-16, -2.1D-16, 1.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.718296 1 Kr dyz 22 -0.380579 1 Kr dyz - 27 -0.227086 1 Kr dyy - + 25 1.568447 1 Kr dxy 26 -0.773330 1 Kr dxz + 19 -0.347390 1 Kr dxy 28 0.233689 1 Kr dyz + 20 0.171282 1 Kr dxz + Vector 24 Occ=0.000000D+00 E= 5.139700D-01 - MO Center= -1.4D-16, -1.4D-15, 3.7D-16, r^2= 1.2D+00 + MO Center= -7.7D-17, -3.6D-16, 1.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.948535 1 Kr dyy 29 -0.589897 1 Kr dzz - 26 0.450611 1 Kr dxz 28 0.367272 1 Kr dyz - 24 -0.358638 1 Kr dxx 21 -0.210088 1 Kr dyy - 25 -0.160065 1 Kr dxy - + 24 0.980424 1 Kr dxx 27 -0.726578 1 Kr dyy + 29 -0.253846 1 Kr dzz 18 -0.217151 1 Kr dxx + 21 0.160927 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 5.139700D-01 - MO Center= 1.9D-16, 8.7D-17, 3.8D-16, r^2= 1.2D+00 + MO Center= -3.9D-17, -2.3D-16, 2.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.939217 1 Kr dxx 29 -0.782161 1 Kr dzz - 26 0.226620 1 Kr dxz 18 -0.208024 1 Kr dxx - 23 0.173238 1 Kr dzz 27 -0.157056 1 Kr dyy - + 29 0.975158 1 Kr dzz 27 -0.698476 1 Kr dyy + 28 0.290238 1 Kr dyz 24 -0.276683 1 Kr dxx + 23 -0.215984 1 Kr dzz 21 0.154703 1 Kr dyy + Vector 26 Occ=0.000000D+00 E= 5.139700D-01 - MO Center= -2.0D-16, -6.9D-16, -1.3D-16, r^2= 1.2D+00 + MO Center= -1.4D-17, 2.8D-16, -2.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.718275 1 Kr dxy 19 -0.380574 1 Kr dxy - 26 0.340815 1 Kr dxz - + 28 1.614303 1 Kr dyz 25 -0.470206 1 Kr dxy + 26 -0.450739 1 Kr dxz 22 -0.357546 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 5.139700D-01 - MO Center= 6.7D-16, -2.3D-16, 1.1D-15, r^2= 1.2D+00 + MO Center= 5.8D-17, 3.3D-17, 3.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.656946 1 Kr dxz 20 -0.366991 1 Kr dxz - 25 -0.330409 1 Kr dxy 29 0.254779 1 Kr dzz - 27 -0.246957 1 Kr dyy - + 26 1.520376 1 Kr dxz 25 0.658740 1 Kr dxy + 28 0.604722 1 Kr dyz 20 -0.336743 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.833401D+00 - MO Center= -5.5D-18, 6.2D-17, -3.9D-16, r^2= 1.7D+00 + MO Center= 1.5D-16, 3.1D-16, 2.5D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.991273 1 Kr s 24 -1.962528 1 Kr dxx 27 -1.962528 1 Kr dyy 29 -1.962528 1 Kr dzz 3 -0.950263 1 Kr s 4 -0.543419 1 Kr s 2 -0.161618 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.508208D+00 + MO Center= 4.6D-17, 6.7D-17, -3.8D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.006013 1 Kr pz 8 -0.414808 1 Kr pz + 9 -0.405807 1 Kr px 6 0.167326 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.508208D+00 + MO Center= -9.9D-17, 3.3D-16, -1.0D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.882595 1 Kr px 10 -0.577128 1 Kr py + 6 -0.363919 1 Kr px 11 0.283797 1 Kr pz + 7 0.237966 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.309070D+00 + MO Center= -1.3D-16, 8.3D-18, 7.4D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.930668 1 Kr dxx 23 -0.766577 1 Kr dzz + 21 -0.164091 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.309070D+00 + MO Center= -3.0D-17, -1.8D-17, -2.1D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961995 1 Kr dyy 23 -0.625386 1 Kr dzz + 18 -0.336609 1 Kr dxx 22 -0.285180 1 Kr dyz + 19 -0.156513 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.309070D+00 + MO Center= -1.0D-18, -5.8D-17, -1.1D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.693535 1 Kr dyz 21 0.161747 1 Kr dyy + + Vector 13 Occ=1.000000D+00 E=-3.309070D+00 + MO Center= -4.9D-18, -2.6D-17, -7.8D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.649818 1 Kr dxy 20 0.452736 1 Kr dxz + + Vector 14 Occ=1.000000D+00 E=-3.309070D+00 + MO Center= 2.6D-18, -4.8D-18, 1.8D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.658429 1 Kr dxz 19 -0.456586 1 Kr dxy + + Vector 15 Occ=1.000000D+00 E=-9.073044D-01 + MO Center= -1.8D-16, 1.5D-15, 1.5D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.669175 1 Kr s 3 0.461282 1 Kr s + 5 -0.428181 1 Kr s 2 0.171003 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.923700D-01 + MO Center= -2.1D-15, 8.2D-16, -1.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.686647 1 Kr pz 13 -0.423693 1 Kr py + 12 -0.360228 1 Kr px 11 0.318283 1 Kr pz + 17 0.208538 1 Kr pz 10 -0.196395 1 Kr py + 9 -0.166977 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.923700D-01 + MO Center= 8.8D-16, -1.8D-16, 1.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.653379 1 Kr px 14 0.520491 1 Kr pz + 9 0.302862 1 Kr px 13 0.288010 1 Kr py + 11 0.241264 1 Kr pz 15 0.198434 1 Kr px + 17 0.158075 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.923700D-01 + MO Center= -6.5D-16, -2.5D-15, 5.4D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.719930 1 Kr py 12 -0.473387 1 Kr px + 10 0.333710 1 Kr py 9 -0.219430 1 Kr px + 16 0.218646 1 Kr py 14 0.195882 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 3.044027D-01 + MO Center= -1.7D-13, -9.7D-14, -1.3D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.590916 1 Kr s 4 1.899202 1 Kr s + 24 -0.729752 1 Kr dxx 27 -0.729752 1 Kr dyy + 29 -0.729752 1 Kr dzz 3 -0.331796 1 Kr s + 2 0.191460 1 Kr s + + Vector 20 Occ=0.000000D+00 E= 3.110485D-01 + MO Center= 2.0D-15, -1.5D-14, 1.1D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.021364 1 Kr py 13 -0.887777 1 Kr py + 17 -0.742557 1 Kr pz 14 0.645436 1 Kr pz + 10 -0.290537 1 Kr py 11 0.211228 1 Kr pz + 15 -0.150955 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.110485D-01 + MO Center= 1.9D-13, 8.6D-14, 7.7D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.091931 1 Kr px 12 -0.949114 1 Kr px + 16 0.481195 1 Kr py 17 0.439889 1 Kr pz + 13 -0.418258 1 Kr py 14 -0.382354 1 Kr pz + 9 -0.310610 1 Kr px + + Vector 22 Occ=0.000000D+00 E= 3.110485D-01 + MO Center= -2.7D-14, 2.5D-14, 4.0D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.934061 1 Kr pz 14 -0.811893 1 Kr pz + 15 -0.634242 1 Kr px 16 0.585346 1 Kr py + 12 0.551288 1 Kr px 13 -0.508787 1 Kr py + 11 -0.265703 1 Kr pz 9 0.180416 1 Kr px + 10 -0.166507 1 Kr py + + Vector 23 Occ=0.000000D+00 E= 5.139700D-01 + MO Center= 1.5D-15, 5.5D-16, -8.4D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.973716 1 Kr dyy 24 -0.746634 1 Kr dxx + 29 -0.227082 1 Kr dzz 21 -0.215665 1 Kr dyy + 18 0.165369 1 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 5.139700D-01 + MO Center= -4.5D-16, 3.4D-16, 2.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.175881 1 Kr dxy 28 -1.095378 1 Kr dyz + 29 0.391200 1 Kr dzz 24 -0.283501 1 Kr dxx + 19 -0.260442 1 Kr dxy 22 0.242611 1 Kr dyz + 26 -0.208881 1 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 5.139700D-01 + MO Center= 9.9D-17, 2.3D-16, 3.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.911394 1 Kr dzz 24 -0.630466 1 Kr dxx + 25 -0.505095 1 Kr dxy 28 0.450239 1 Kr dyz + 27 -0.280928 1 Kr dyy 26 0.210400 1 Kr dxz + 23 -0.201861 1 Kr dzz + + Vector 26 Occ=0.000000D+00 E= 5.139700D-01 + MO Center= 2.8D-15, -6.1D-16, -3.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.727816 1 Kr dxz 20 -0.382688 1 Kr dxz + 25 0.342251 1 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 5.139700D-01 + MO Center= -2.9D-16, 1.6D-16, -6.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.308655 1 Kr dyz 25 1.166401 1 Kr dxy + 22 -0.289849 1 Kr dyz 19 -0.258342 1 Kr dxy + 26 -0.204504 1 Kr dxz + + Vector 28 Occ=0.000000D+00 E= 1.833401D+00 + MO Center= 3.6D-16, 3.4D-16, 5.2D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.991273 1 Kr s 24 -1.962528 1 Kr dxx + 27 -1.962528 1 Kr dyy 29 -1.962528 1 Kr dzz + 3 -0.950263 1 Kr s 4 -0.543419 1 Kr s + 2 -0.161618 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.9s wall: 5.9s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 8 8 7 10 + overlap 1.000 1.000 0.901 0.999 0.901 1.000 0.698 0.716 0.955 0.958 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 11 14 13 15 18 18 16 19 21 + overlap 0.845 0.783 0.809 0.812 1.000 0.735 0.603 0.837 1.000 0.912 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 27 23 25 24 26 28 29 + overlap 0.841 0.766 0.736 0.888 0.853 0.762 0.911 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.41E-4 2.43E-4 2.45E-4 4.90E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.20E-2 6.40E-2 6.44E-2 6.44E-2 6.44E-2 6.44E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.59 0.59 0.59 0.60 0.60 0.60 0.12 0.0 0.0 0.0 +dft:xcrho 35 50 75 0.18 0.19 0.20 0.18 0.19 0.20 2.62E-3 0.0 0.0 0.0 +dft:tabcd 35 50 75 0.12 0.12 0.13 0.12 0.12 0.12 1.62E-3 0.0 0.0 0.0 +dft:ebf 35 50 75 3.30E-2 3.45E-2 3.80E-2 3.41E-2 3.56E-2 3.68E-2 4.90E-4 0.0 0.0 0.0 +dft:excf 35 50 75 9.30E-2 9.37E-2 9.50E-2 8.96E-2 9.46E-2 0.10 1.34E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 7.50E-4 1.00E-3 1.48E-3 1.49E-3 1.49E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.97E-5 4.22E-5 8.44E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.21E-3 1.22E-3 1.22E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 4.04E-3 4.04E-3 4.04E-3 8.08E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.59 0.59 0.59 0.60 0.60 0.60 0.12 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 3.05E-3 3.13E-3 3.16E-3 4.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.50E-3 8.00E-3 7.81E-3 7.82E-3 7.83E-3 7.83E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.67 0.67 0.67 0.68 0.68 0.68 0.68 0.0 0.0 0.0 +dft:total 1 1 1 0.68 0.68 0.69 0.70 0.70 0.70 0.70 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 9.78D-05s + + + Task times cpu: 0.7s wall: 0.7s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 T T F F F 1.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F T 0.000000 0.000000 + 34 F F T T F 0.000000 1.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -33464,12 +58818,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-L Method XC Functional + M06-L Exchange Functional 1.000 + M06-L Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -33481,7 +58836,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -33496,7 +58851,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -33505,17 +58860,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-L (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -33524,209 +58874,522 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 56.5 + Time prior to 1st pass: 56.5 - Time after variat. SCF: 569.9 - Time prior to 1st pass: 569.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.0956288593 -2.75D+03 5.39D-03 1.97D-01 570.9 - d= 0,ls=0.0,diis 2 -2753.0977144028 -2.09D-03 1.07D-03 2.72D-04 571.8 - d= 0,ls=0.0,diis 3 -2753.0977422125 -2.78D-05 3.68D-04 3.44D-05 572.7 - d= 0,ls=0.0,diis 4 -2753.0977468979 -4.69D-06 9.04D-05 4.72D-06 573.7 - d= 0,ls=0.0,diis 5 -2753.0977474265 -5.29D-07 2.73D-06 4.77D-09 574.6 + d= 0,ls=0.0,diis 1 -2753.0956281856 -2.75D+03 2.69D-03 4.93D-02 56.6 + 2.69D-03 4.93D-02 + d= 0,ls=0.0,diis 2 -2753.0977137586 -2.09D-03 5.36D-04 6.79D-05 56.7 + 5.36D-04 6.79D-05 + d= 0,ls=0.0,diis 3 -2753.0977422154 -2.85D-05 1.84D-04 8.59D-06 56.8 + 1.84D-04 8.59D-06 + d= 0,ls=0.0,diis 4 -2753.0977468970 -4.68D-06 4.52D-05 1.18D-06 56.9 + 4.52D-05 1.18D-06 + d= 0,ls=0.0,diis 5 -2753.0977474256 -5.29D-07 1.37D-06 1.20D-09 57.1 + 1.37D-06 1.20D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.097747426531 - One electron energy = -3827.798176580259 - Coulomb energy = 1169.949877241761 - Exchange-Corr. energy = -95.249448088032 + Total DFT energy = -2753.097747425556 + One electron energy = -3827.798175451498 + Coulomb energy = 1169.949876064338 + Exchange-Corr. energy = -95.249448038397 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987311 - Total iterative time = 4.7s + Total iterative time = 0.6s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.345364D+00 - MO Center= -9.4D-17, -2.3D-16, 7.2D-17, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.345364D+00 + MO Center= -1.5D-17, -4.8D-17, 3.0D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.828627 1 Kr py 9 0.622570 1 Kr px - 11 0.344050 1 Kr pz 7 -0.341890 1 Kr py - 6 -0.256872 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-7.345364D+00 - MO Center= -9.6D-17, 4.7D-17, -1.1D-16, r^2= 9.7D-02 + 11 0.848502 1 Kr pz 10 -0.581012 1 Kr py + 9 -0.367498 1 Kr px 8 -0.350091 1 Kr pz + 7 0.239725 1 Kr py 6 0.151629 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.345364D+00 + MO Center= -2.5D-16, -3.9D-16, -3.9D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.011609 1 Kr pz 8 -0.417389 1 Kr pz - 9 -0.391691 1 Kr px 6 0.161611 1 Kr px - - Vector 10 Occ=2.000000D+00 E=-3.160429D+00 - MO Center= -5.6D-17, -1.4D-16, -3.9D-18, r^2= 1.1D-01 + 11 0.672290 1 Kr pz 9 0.636492 1 Kr px + 10 0.579214 1 Kr py 8 -0.277386 1 Kr pz + 6 -0.262616 1 Kr px 7 -0.238983 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.160429D+00 + MO Center= 1.2D-17, 2.3D-17, 1.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.719211 1 Kr dxy - - Vector 11 Occ=2.000000D+00 E=-3.160429D+00 - MO Center= 7.8D-17, -3.8D-17, 3.1D-18, r^2= 1.1D-01 + 18 0.966013 1 Kr dxx 23 -0.652446 1 Kr dzz + 21 -0.313567 1 Kr dyy 22 0.166668 1 Kr dyz + + Vector 11 Occ=1.000000D+00 E=-3.160429D+00 + MO Center= 2.0D-17, -5.5D-17, -1.7D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.534927 1 Kr dxz 22 -0.774112 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.160429D+00 - MO Center= -9.8D-18, -2.0D-17, 1.9D-17, r^2= 1.1D-01 + 22 -0.774541 1 Kr dyz 20 0.720360 1 Kr dxz + 21 0.689655 1 Kr dyy 23 -0.617361 1 Kr dzz + 19 -0.346303 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.160429D+00 + MO Center= 9.7D-18, 1.2D-16, 4.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.536402 1 Kr dyz 20 0.775667 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.160429D+00 - MO Center= -1.5D-17, -4.2D-17, -6.6D-17, r^2= 1.1D-01 + 22 1.360594 1 Kr dyz 21 0.575238 1 Kr dyy + 23 -0.374411 1 Kr dzz 20 -0.229123 1 Kr dxz + 18 -0.200827 1 Kr dxx 19 0.190223 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.160429D+00 + MO Center= 1.2D-16, 3.2D-17, 3.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.992574 1 Kr dzz 21 -0.533288 1 Kr dyy - 18 -0.459286 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.160429D+00 - MO Center= -5.9D-17, 4.6D-17, -1.2D-18, r^2= 1.1D-01 + 20 1.324183 1 Kr dxz 22 0.694758 1 Kr dyz + 19 -0.685386 1 Kr dxy 21 -0.284500 1 Kr dyy + 23 0.201417 1 Kr dzz + + Vector 14 Occ=1.000000D+00 E=-3.160429D+00 + MO Center= -9.5D-17, 5.0D-17, 2.5D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.880901 1 Kr dxx 21 -0.838479 1 Kr dyy - - Vector 15 Occ=2.000000D+00 E=-8.400666D-01 - MO Center= -3.1D-16, -1.9D-16, -8.1D-17, r^2= 8.3D-01 + 19 1.528677 1 Kr dxy 20 0.785680 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-8.400666D-01 + MO Center= 1.9D-15, 8.8D-16, -2.7D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.662894 1 Kr s 3 0.468231 1 Kr s 5 -0.456384 1 Kr s 2 0.170314 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.466451D-01 - MO Center= -1.8D-16, 4.7D-16, 2.6D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.466451D-01 + MO Center= 3.4D-16, -8.9D-16, 6.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.814053 1 Kr py 10 0.377365 1 Kr py - 14 0.249553 1 Kr pz 16 0.246045 1 Kr py - 12 0.239525 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-3.466451D-01 - MO Center= -9.1D-16, 2.8D-16, -4.1D-17, r^2= 1.2D+00 + 12 0.806428 1 Kr px 9 0.373830 1 Kr px + 14 -0.305932 1 Kr pz 15 0.243740 1 Kr px + 13 0.195987 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-3.466451D-01 + MO Center= -3.5D-17, -3.4D-16, -6.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.847672 1 Kr px 9 0.392949 1 Kr px - 15 0.256206 1 Kr px 13 -0.252370 1 Kr py - - Vector 18 Occ=2.000000D+00 E=-3.466451D-01 - MO Center= -1.8D-17, -6.4D-16, 5.6D-16, r^2= 1.2D+00 + 14 0.773482 1 Kr pz 13 0.378825 1 Kr py + 11 0.358557 1 Kr pz 17 0.233783 1 Kr pz + 12 0.201367 1 Kr px 10 0.175609 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-3.466451D-01 + MO Center= 3.6D-16, 2.1D-15, -1.5D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.848505 1 Kr pz 11 0.393336 1 Kr pz - 17 0.256458 1 Kr pz 13 -0.236555 1 Kr py - + 13 0.774862 1 Kr py 10 0.359197 1 Kr py + 12 -0.302418 1 Kr px 14 -0.300770 1 Kr pz + 16 0.234200 1 Kr py + Vector 19 Occ=0.000000D+00 E= 2.914204D-01 - MO Center= 4.6D-14, 4.6D-15, -3.6D-14, r^2= 2.7D+00 + MO Center= -4.2D-15, -1.0D-13, -1.1D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.518800 1 Kr s 4 1.909823 1 Kr s 24 -0.695517 1 Kr dxx 27 -0.695517 1 Kr dyy 29 -0.695517 1 Kr dzz 3 -0.308226 1 Kr s 2 0.194213 1 Kr s - + Vector 20 Occ=0.000000D+00 E= 3.165993D-01 - MO Center= -1.0D-14, -2.0D-14, -1.7D-15, r^2= 3.6D+00 + MO Center= -3.3D-14, 1.6D-14, -3.8D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.125668 1 Kr py 13 -0.977646 1 Kr py - 15 0.586548 1 Kr px 12 -0.509419 1 Kr px - 10 -0.319702 1 Kr py 9 -0.166586 1 Kr px - + 15 1.142851 1 Kr px 12 -0.992570 1 Kr px + 16 -0.541624 1 Kr py 13 0.470402 1 Kr py + 9 -0.324582 1 Kr px 10 0.153827 1 Kr py + Vector 21 Occ=0.000000D+00 E= 3.165993D-01 - MO Center= -3.3D-14, 1.7D-14, -1.5D-15, r^2= 3.6D+00 + MO Center= 3.9D-14, 8.3D-14, -2.7D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.126013 1 Kr px 12 -0.977946 1 Kr px - 16 -0.589954 1 Kr py 13 0.512377 1 Kr py - 9 -0.319800 1 Kr px 10 0.167554 1 Kr py - + 16 1.149132 1 Kr py 13 -0.998025 1 Kr py + 15 0.545314 1 Kr px 12 -0.473607 1 Kr px + 10 -0.326366 1 Kr py 9 -0.154875 1 Kr px + Vector 22 Occ=0.000000D+00 E= 3.165993D-01 - MO Center= -2.6D-15, -1.0D-15, 3.8D-14, r^2= 3.6D+00 + MO Center= -1.5D-15, 7.1D-16, 1.6D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.268546 1 Kr pz 14 -1.101736 1 Kr pz - 11 -0.360281 1 Kr pz - + 17 1.264685 1 Kr pz 14 -1.098383 1 Kr pz + 11 -0.359185 1 Kr pz + Vector 23 Occ=0.000000D+00 E= 4.911975D-01 - MO Center= -1.2D-18, -1.1D-16, -5.1D-16, r^2= 1.2D+00 + MO Center= -5.3D-17, 2.1D-16, 4.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.734970 1 Kr dyz 22 -0.387910 1 Kr dyz - 26 0.318378 1 Kr dxz - + 28 1.632550 1 Kr dyz 26 0.583084 1 Kr dxz + 22 -0.365010 1 Kr dyz 25 -0.326381 1 Kr dxy + Vector 24 Occ=0.000000D+00 E= 4.911975D-01 - MO Center= 2.6D-16, -6.2D-17, 5.6D-16, r^2= 1.2D+00 + MO Center= -2.6D-15, -7.7D-16, -2.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.730253 1 Kr dxz 20 -0.386855 1 Kr dxz - 28 -0.322589 1 Kr dyz - + 24 1.014951 1 Kr dxx 27 -0.578876 1 Kr dyy + 29 -0.436076 1 Kr dzz 18 -0.226926 1 Kr dxx + Vector 25 Occ=0.000000D+00 E= 4.911975D-01 - MO Center= -7.8D-16, 2.2D-16, -8.1D-18, r^2= 1.2D+00 + MO Center= 5.6D-17, -6.1D-16, -2.4D-18, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.757621 1 Kr dxy 19 -0.392974 1 Kr dxy - + 29 -0.920121 1 Kr dzz 27 0.837399 1 Kr dyy + 23 0.205723 1 Kr dzz 21 -0.187228 1 Kr dyy + Vector 26 Occ=0.000000D+00 E= 4.911975D-01 - MO Center= 3.1D-17, -1.8D-16, -3.5D-17, r^2= 1.2D+00 + MO Center= -5.0D-16, -3.7D-18, -4.4D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.949114 1 Kr dzz 27 -0.794328 1 Kr dyy - 23 -0.212206 1 Kr dzz 21 0.177598 1 Kr dyy - 24 -0.154786 1 Kr dxx - + 25 1.704603 1 Kr dxy 26 0.412346 1 Kr dxz + 19 -0.381120 1 Kr dxy 28 0.192232 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 4.911975D-01 - MO Center= 3.3D-16, -3.2D-16, 6.9D-17, r^2= 1.2D+00 + MO Center= -5.3D-17, -1.1D-16, 8.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.006737 1 Kr dxx 27 -0.638345 1 Kr dyy - 29 -0.368392 1 Kr dzz 18 -0.225089 1 Kr dxx - + 26 1.613203 1 Kr dxz 28 -0.638368 1 Kr dyz + 20 -0.360685 1 Kr dxz 25 -0.318867 1 Kr dxy + Vector 28 Occ=0.000000D+00 E= 1.847766D+00 - MO Center= -2.5D-16, 7.4D-17, 2.6D-16, r^2= 1.7D+00 + MO Center= 5.5D-16, 8.8D-16, -4.7D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.053730 1 Kr s 24 -1.975949 1 Kr dxx 27 -1.975949 1 Kr dyy 29 -1.975949 1 Kr dzz 3 -0.946161 1 Kr s 4 -0.508882 1 Kr s 2 -0.157931 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.345364D+00 + MO Center= 1.0D-16, -1.4D-16, 9.2D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.974190 1 Kr py 9 -0.485749 1 Kr px + 7 -0.401950 1 Kr py 6 0.200419 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.345364D+00 + MO Center= 2.1D-17, 3.5D-17, -2.7D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.064252 1 Kr pz 8 -0.439109 1 Kr pz + 9 -0.243444 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.160429D+00 + MO Center= -1.1D-17, 1.2D-16, 1.8D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.893096 1 Kr dyy 23 -0.820633 1 Kr dzz + + Vector 11 Occ=1.000000D+00 E=-3.160429D+00 + MO Center= 6.5D-17, -2.1D-17, 1.1D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.950777 1 Kr dxx 23 -0.535147 1 Kr dzz + 22 -0.471464 1 Kr dyz 21 -0.415629 1 Kr dyy + + Vector 12 Occ=1.000000D+00 E=-3.160429D+00 + MO Center= 7.3D-18, -2.9D-17, 2.1D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.577252 1 Kr dyz 19 0.491200 1 Kr dxy + 18 0.247863 1 Kr dxx 20 0.215871 1 Kr dxz + 23 -0.150473 1 Kr dzz + + Vector 13 Occ=1.000000D+00 E=-3.160429D+00 + MO Center= 3.1D-17, -1.5D-17, 1.5D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.640994 1 Kr dxz 19 -0.496491 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.160429D+00 + MO Center= 3.2D-18, -1.7D-17, 1.3D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.570000 1 Kr dxy 22 -0.494073 1 Kr dyz + 20 0.457823 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-8.400666D-01 + MO Center= 8.8D-16, 2.7D-16, -5.3D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.662894 1 Kr s 3 0.468231 1 Kr s + 5 -0.456384 1 Kr s 2 0.170314 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.466451D-01 + MO Center= 1.6D-16, 2.6D-16, -6.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.676337 1 Kr py 12 0.482425 1 Kr px + 10 0.313525 1 Kr py 14 0.303587 1 Kr pz + 9 0.223634 1 Kr px 16 0.204421 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-3.466451D-01 + MO Center= -8.3D-17, 9.5D-16, -1.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.697761 1 Kr pz 13 -0.486350 1 Kr py + 11 0.323456 1 Kr pz 12 0.242742 1 Kr px + 10 -0.225454 1 Kr py 17 0.210896 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.466451D-01 + MO Center= -2.3D-15, 2.6D-16, 8.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.700481 1 Kr px 14 -0.450882 1 Kr pz + 9 0.324717 1 Kr px 13 -0.297259 1 Kr py + 15 0.211718 1 Kr px 11 -0.209012 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 2.914204D-01 + MO Center= -3.5D-14, -7.7D-14, -7.7D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.518800 1 Kr s 4 1.909823 1 Kr s + 24 -0.695517 1 Kr dxx 27 -0.695517 1 Kr dyy + 29 -0.695517 1 Kr dzz 3 -0.308226 1 Kr s + 2 0.194213 1 Kr s + + Vector 20 Occ=0.000000D+00 E= 3.165993D-01 + MO Center= 3.9D-14, 6.9D-14, 8.0D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.904611 1 Kr pz 14 -0.785657 1 Kr pz + 16 0.779485 1 Kr py 13 -0.676985 1 Kr py + 15 0.438167 1 Kr px 12 -0.380549 1 Kr px + 11 -0.256919 1 Kr pz 10 -0.221382 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 3.165993D-01 + MO Center= -5.7D-15, 3.0D-15, 2.4D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.135051 1 Kr px 12 -0.985796 1 Kr px + 16 -0.571180 1 Kr py 13 0.496072 1 Kr py + 9 -0.322367 1 Kr px 10 0.162222 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.165993D-01 + MO Center= 1.6D-15, 3.7D-15, -3.7D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.892339 1 Kr pz 16 0.827081 1 Kr py + 14 0.774999 1 Kr pz 13 -0.718323 1 Kr py + 15 0.370912 1 Kr px 12 -0.322138 1 Kr px + 11 0.253434 1 Kr pz 10 -0.234900 1 Kr py + + Vector 23 Occ=0.000000D+00 E= 4.911975D-01 + MO Center= -7.7D-17, 4.2D-16, 2.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.078551 1 Kr dxy 28 -1.071901 1 Kr dyz + 24 0.464041 1 Kr dxx 29 -0.376531 1 Kr dzz + 26 0.272109 1 Kr dxz 19 -0.241146 1 Kr dxy + 22 0.239659 1 Kr dyz + + Vector 24 Occ=0.000000D+00 E= 4.911975D-01 + MO Center= 8.0D-16, -1.3D-15, 8.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.906264 1 Kr dxx 28 0.572246 1 Kr dyz + 27 -0.528232 1 Kr dyy 25 -0.507961 1 Kr dxy + 29 -0.378032 1 Kr dzz 26 -0.209359 1 Kr dxz + 18 -0.202625 1 Kr dxx + + Vector 25 Occ=0.000000D+00 E= 4.911975D-01 + MO Center= 3.0D-17, -1.8D-16, -2.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.864265 1 Kr dyy 29 -0.866262 1 Kr dzz + 28 0.297323 1 Kr dyz 21 -0.193235 1 Kr dyy + 23 0.193681 1 Kr dzz 25 -0.178324 1 Kr dxy + + Vector 26 Occ=0.000000D+00 E= 4.911975D-01 + MO Center= 6.3D-16, -1.3D-16, 4.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.278258 1 Kr dxy 28 1.094433 1 Kr dyz + 26 -0.527496 1 Kr dxz 19 -0.285797 1 Kr dxy + 22 -0.244697 1 Kr dyz + + Vector 27 Occ=0.000000D+00 E= 4.911975D-01 + MO Center= -3.1D-17, -6.0D-18, -4.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.648882 1 Kr dxz 28 0.594307 1 Kr dyz + 20 -0.368662 1 Kr dxz 25 0.169661 1 Kr dxy + + Vector 28 Occ=0.000000D+00 E= 1.847766D+00 + MO Center= 6.8D-16, 6.0D-16, 4.5D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.053730 1 Kr s 24 -1.975949 1 Kr dxx + 27 -1.975949 1 Kr dyy 29 -1.975949 1 Kr dzz + 3 -0.946161 1 Kr s 4 -0.508882 1 Kr s + 2 -0.157931 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.4s wall: 5.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 9 7 11 + overlap 1.000 1.000 0.869 0.784 0.841 1.000 0.907 0.845 0.874 0.921 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 13 14 15 18 16 17 19 21 + overlap 0.794 0.706 0.847 0.932 1.000 0.824 0.752 0.844 1.000 0.988 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 20 23 24 25 26 27 28 29 + overlap 0.716 0.705 0.629 0.890 0.970 0.698 0.717 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.42E-4 2.45E-4 2.46E-4 4.92E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.32E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.58 0.59 0.59 0.59 0.59 0.59 0.12 0.0 0.0 0.0 +dft:xcrho 35 51 80 0.18 0.19 0.19 0.18 0.19 0.19 2.39E-3 0.0 0.0 0.0 +dft:tabcd 35 51 80 0.11 0.12 0.13 0.11 0.12 0.12 1.52E-3 0.0 0.0 0.0 +dft:ebf 35 51 80 3.10E-2 3.42E-2 3.80E-2 3.39E-2 3.55E-2 3.82E-2 4.77E-4 0.0 0.0 0.0 +dft:excf 35 51 80 8.60E-2 9.27E-2 0.10 8.99E-2 9.44E-2 0.10 1.25E-3 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.75E-3 2.00E-3 1.49E-3 1.50E-3 1.50E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.95E-5 4.29E-5 8.58E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.22E-3 1.22E-3 1.22E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.25E-3 5.00E-3 4.03E-3 4.04E-3 4.04E-3 8.08E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.58 0.59 0.59 0.59 0.59 0.59 0.12 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.50E-3 5.00E-3 3.07E-3 3.15E-3 3.19E-3 4.19E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 6.00E-3 8.00E-3 7.69E-3 7.71E-3 7.71E-3 7.71E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.66 0.67 0.67 0.68 0.68 0.68 0.68 0.0 0.0 0.0 +dft:total 1 1 1 0.67 0.68 0.69 0.69 0.69 0.69 0.69 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.30D+02 + with a timing overhead of 1.65D-04s + + + Task times cpu: 0.7s wall: 0.7s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.540000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F T 0.000000 0.000000 + 37 F F T T F 0.000000 1.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 T T F F F 1.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -33744,12 +59407,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -33761,7 +59426,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -33776,7 +59441,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -33785,18 +59450,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.54000000 Hartree-Fock Exchange - 1.00000000 M06-2X (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -33805,218 +59464,534 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 57.1 + Time prior to 1st pass: 57.1 - Time after variat. SCF: 575.3 - Time prior to 1st pass: 575.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.3074196050 -2.75D+03 8.37D-03 1.89D+00 576.3 - d= 0,ls=0.0,diis 2 -2753.3106406490 -3.22D-03 1.01D-03 2.54D-04 577.4 - d= 0,ls=0.0,diis 3 -2753.3106678883 -2.72D-05 2.90D-04 4.89D-05 578.4 - d= 0,ls=0.0,diis 4 -2753.3106735521 -5.66D-06 1.23D-05 5.66D-08 579.5 - d= 0,ls=0.0,diis 5 -2753.3106735589 -6.82D-09 1.49D-06 3.17D-10 580.5 + d= 0,ls=0.0,diis 1 -2753.3074194015 -2.75D+03 4.19D-03 4.72D-01 57.3 + 4.19D-03 4.72D-01 + d= 0,ls=0.0,diis 2 -2753.3106404580 -3.22D-03 5.05D-04 6.36D-05 57.4 + 5.05D-04 6.36D-05 + d= 0,ls=0.0,diis 3 -2753.3106678890 -2.74D-05 1.45D-04 1.22D-05 57.5 + 1.45D-04 1.22D-05 + d= 0,ls=0.0,diis 4 -2753.3106735515 -5.66D-06 6.17D-06 1.42D-08 57.6 + 6.17D-06 1.42D-08 + d= 0,ls=0.0,diis 5 -2753.3106735583 -6.84D-09 7.45D-07 7.93D-11 57.7 + 7.45D-07 7.93D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.310673558935 - One electron energy = -3828.084760059711 - Coulomb energy = 1170.237198181811 - Exchange-Corr. energy = -95.463111681035 + Total DFT energy = -2753.310673558291 + One electron energy = -3828.084759339853 + Coulomb energy = 1170.237197432846 + Exchange-Corr. energy = -95.463111651284 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987482 - Total iterative time = 5.2s + Total iterative time = 0.6s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.729941D+00 - MO Center= 1.3D-16, 1.2D-16, 4.0D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.729941D+00 + MO Center= 1.6D-17, -4.0D-17, -1.6D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.816207 1 Kr pz 10 0.638817 1 Kr py - 9 0.343602 1 Kr px 8 -0.336813 1 Kr pz - 7 -0.263611 1 Kr py - - Vector 9 Occ=2.000000D+00 E=-7.729941D+00 - MO Center= 1.0D-18, -1.2D-16, 1.8D-16, r^2= 9.7D-02 + 9 1.022163 1 Kr px 6 -0.421801 1 Kr px + 10 0.283923 1 Kr py 11 0.258679 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.729941D+00 + MO Center= 4.4D-17, 1.4D-16, 6.9D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.995191 1 Kr px 10 -0.443611 1 Kr py - 6 -0.410671 1 Kr px 7 0.183059 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.506779D+00 - MO Center= 5.3D-17, -6.4D-18, -1.2D-16, r^2= 1.1D-01 + 11 0.995445 1 Kr pz 10 -0.428703 1 Kr py + 8 -0.410776 1 Kr pz 7 0.176907 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.506779D+00 + MO Center= -5.7D-17, -1.8D-17, -5.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.702634 1 Kr dxz 22 -0.262476 1 Kr dyz - - Vector 11 Occ=2.000000D+00 E=-3.506779D+00 - MO Center= -8.3D-17, -8.1D-17, -3.4D-17, r^2= 1.1D-01 + 23 0.977006 1 Kr dzz 18 -0.607241 1 Kr dxx + 21 -0.369765 1 Kr dyy 20 0.215739 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.506779D+00 + MO Center= -6.7D-17, -9.4D-17, 1.6D-19, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.603305 1 Kr dxy 22 0.619261 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.506779D+00 - MO Center= -1.9D-17, -9.9D-17, 3.0D-17, r^2= 1.1D-01 + 21 0.922018 1 Kr dyy 18 -0.776930 1 Kr dxx + + Vector 12 Occ=1.000000D+00 E=-3.506779D+00 + MO Center= -2.0D-17, 1.1D-17, -7.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.586034 1 Kr dyz 19 -0.630411 1 Kr dxy - 20 0.234023 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.506779D+00 - MO Center= -5.0D-17, 4.6D-17, -2.7D-17, r^2= 1.1D-01 + 20 1.677355 1 Kr dxz 19 -0.223774 1 Kr dxy + 22 -0.217907 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.506779D+00 + MO Center= -8.8D-17, -6.6D-17, 6.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.954412 1 Kr dzz 18 -0.719974 1 Kr dxx - 21 -0.234438 1 Kr dyy - - Vector 14 Occ=2.000000D+00 E=-3.506779D+00 - MO Center= 5.8D-17, 1.8D-17, -2.6D-17, r^2= 1.1D-01 + 19 1.348684 1 Kr dxy 22 -1.068033 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.506779D+00 + MO Center= -7.0D-17, 2.3D-17, -1.4D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.966652 1 Kr dyy 18 -0.686162 1 Kr dxx - 23 -0.280490 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-9.902134D-01 - MO Center= 2.9D-16, -6.5D-16, -9.4D-16, r^2= 8.3D-01 + 22 1.329753 1 Kr dyz 19 1.047939 1 Kr dxy + 20 0.316264 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-9.902134D-01 + MO Center= 1.1D-15, -2.0D-17, -2.8D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.657992 1 Kr s 3 0.482421 1 Kr s 5 -0.439886 1 Kr s 2 0.170452 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-4.486154D-01 - MO Center= 9.6D-16, 6.2D-16, 9.4D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-4.486154D-01 + MO Center= 1.5D-16, 4.6D-16, -9.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.852827 1 Kr pz 11 0.395157 1 Kr pz - 17 0.255591 1 Kr pz 12 0.224471 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-4.486154D-01 - MO Center= 8.2D-16, 5.3D-16, 8.2D-16, r^2= 1.2D+00 + 14 0.693835 1 Kr pz 13 -0.405165 1 Kr py + 12 -0.373517 1 Kr px 11 0.321488 1 Kr pz + 17 0.207942 1 Kr pz 10 -0.187733 1 Kr py + 9 -0.173069 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-4.486154D-01 + MO Center= -3.0D-15, 1.4D-15, 1.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.664046 1 Kr py 12 0.547375 1 Kr px - 10 0.307685 1 Kr py 9 0.253626 1 Kr px - 14 -0.210959 1 Kr pz 16 0.199014 1 Kr py - 15 0.164048 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-4.486154D-01 - MO Center= -9.5D-16, 1.6D-15, 6.1D-16, r^2= 1.2D+00 + 12 0.794655 1 Kr px 9 0.368203 1 Kr px + 13 -0.299316 1 Kr py 14 0.253007 1 Kr pz + 15 0.238157 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-4.486154D-01 + MO Center= 3.2D-16, 9.3D-16, 5.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.659601 1 Kr px 13 -0.580297 1 Kr py - 9 0.305626 1 Kr px 10 -0.268880 1 Kr py - 15 0.197682 1 Kr px 16 -0.173914 1 Kr py - + 13 0.728925 1 Kr py 14 0.489552 1 Kr pz + 10 0.337747 1 Kr py 11 0.226833 1 Kr pz + 16 0.218458 1 Kr py + Vector 19 Occ=0.000000D+00 E= 3.394894D-01 - MO Center= -4.4D-16, 7.6D-15, 1.7D-13, r^2= 3.6D+00 + MO Center= 8.0D-15, 2.0D-13, -1.4D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.271139 1 Kr pz 14 -1.102421 1 Kr pz - 11 -0.360644 1 Kr pz - + 16 1.028437 1 Kr py 13 -0.891933 1 Kr py + 17 -0.748000 1 Kr pz 14 0.648718 1 Kr pz + 10 -0.291786 1 Kr py 11 0.212221 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 3.394894D-01 - MO Center= 8.9D-13, -1.5D-12, 6.8D-14, r^2= 3.6D+00 + MO Center= 1.3D-12, -4.1D-13, -4.9D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.092354 1 Kr py 13 -0.947366 1 Kr py - 15 -0.650521 1 Kr px 12 0.564177 1 Kr px - 10 -0.309920 1 Kr py 9 0.184564 1 Kr px - + 15 1.142275 1 Kr px 12 -0.990661 1 Kr px + 17 -0.430617 1 Kr pz 14 0.373461 1 Kr pz + 16 -0.358664 1 Kr py 9 -0.324083 1 Kr px + 13 0.311059 1 Kr py + Vector 21 Occ=0.000000D+00 E= 3.394894D-01 - MO Center= 2.2D-13, 1.3D-13, -5.7D-15, r^2= 3.6D+00 + MO Center= -3.0D-13, -3.5D-13, -5.0D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.093468 1 Kr px 12 -0.948332 1 Kr px - 16 0.650056 1 Kr py 13 -0.563774 1 Kr py - 9 -0.310236 1 Kr px 10 -0.184432 1 Kr py - + 17 0.934842 1 Kr pz 14 -0.810760 1 Kr pz + 16 0.657678 1 Kr py 13 -0.570384 1 Kr py + 15 0.558923 1 Kr px 12 -0.484737 1 Kr px + 11 -0.265231 1 Kr pz 10 -0.186595 1 Kr py + 9 -0.158576 1 Kr px + Vector 22 Occ=0.000000D+00 E= 3.400452D-01 - MO Center= -1.1D-12, 1.3D-12, -2.3D-13, r^2= 2.8D+00 + MO Center= -1.0D-12, 5.6D-13, 1.1D-12, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.582232 1 Kr s 4 1.900569 1 Kr s 24 -0.726670 1 Kr dxx 27 -0.726670 1 Kr dyy 29 -0.726670 1 Kr dzz 3 -0.317211 1 Kr s 2 0.192128 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.597015D-01 - MO Center= 1.4D-16, -3.5D-16, -3.6D-17, r^2= 1.2D+00 + MO Center= 8.4D-16, -2.5D-16, -4.9D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.924736 1 Kr dyy 24 -0.684697 1 Kr dxx - 28 0.464520 1 Kr dyz 25 0.316181 1 Kr dxy - 29 -0.240039 1 Kr dzz 21 -0.202641 1 Kr dyy - 26 0.194180 1 Kr dxz 18 0.150040 1 Kr dxx - + 24 0.873438 1 Kr dxx 27 -0.815711 1 Kr dyy + 28 0.355536 1 Kr dyz 26 -0.299775 1 Kr dxz + 25 0.192588 1 Kr dxy 18 -0.191400 1 Kr dxx + 21 0.178750 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 5.597015D-01 - MO Center= -8.3D-16, 3.0D-16, -3.0D-16, r^2= 1.2D+00 + MO Center= -6.0D-16, 4.6D-16, -1.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -1.283756 1 Kr dxz 25 1.200140 1 Kr dxy - 20 0.281314 1 Kr dxz 19 -0.262991 1 Kr dxy - + 28 1.231939 1 Kr dyz 26 -0.998593 1 Kr dxz + 27 0.388384 1 Kr dyy 25 0.353484 1 Kr dxy + 29 -0.272050 1 Kr dzz 22 -0.269959 1 Kr dyz + 20 0.218825 1 Kr dxz + Vector 25 Occ=0.000000D+00 E= 5.597015D-01 - MO Center= -1.9D-16, -2.9D-17, -5.7D-16, r^2= 1.2D+00 + MO Center= 8.8D-16, 9.0D-17, 3.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.920295 1 Kr dzz 28 0.698688 1 Kr dyz - 24 -0.536074 1 Kr dxx 27 -0.384221 1 Kr dyy - 23 -0.201668 1 Kr dzz 25 0.201843 1 Kr dxy - 26 0.154236 1 Kr dxz 22 -0.153106 1 Kr dyz - + 29 0.953528 1 Kr dzz 24 -0.486830 1 Kr dxx + 27 -0.466698 1 Kr dyy 28 0.422679 1 Kr dyz + 26 -0.351638 1 Kr dxz 25 -0.293638 1 Kr dxy + 23 -0.208950 1 Kr dzz + Vector 26 Occ=0.000000D+00 E= 5.597015D-01 - MO Center= -6.4D-16, -8.7D-16, -8.4D-16, r^2= 1.2D+00 + MO Center= 8.9D-16, -2.9D-15, 2.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.236308 1 Kr dxy 26 1.179759 1 Kr dxz - 19 -0.270917 1 Kr dxy 20 -0.258525 1 Kr dxz - 28 -0.222664 1 Kr dyz 24 0.218599 1 Kr dxx - + 25 1.250055 1 Kr dxy 28 -0.917913 1 Kr dyz + 26 -0.789349 1 Kr dxz 19 -0.273929 1 Kr dxy + 22 0.201146 1 Kr dyz 20 0.172973 1 Kr dxz + 29 0.166408 1 Kr dzz + Vector 27 Occ=0.000000D+00 E= 5.597015D-01 - MO Center= 8.0D-17, -8.8D-16, 1.3D-16, r^2= 1.2D+00 + MO Center= 1.3D-18, -1.4D-16, -1.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.534158 1 Kr dyz 24 0.478192 1 Kr dxx - 29 -0.355962 1 Kr dzz 22 -0.336186 1 Kr dyz - + 25 1.142664 1 Kr dxy 26 1.132612 1 Kr dxz + 28 0.671776 1 Kr dyz 19 -0.250396 1 Kr dxy + 20 -0.248194 1 Kr dxz 29 0.156875 1 Kr dzz + Vector 28 Occ=0.000000D+00 E= 1.879997D+00 - MO Center= 2.6D-17, 2.0D-16, -1.2D-16, r^2= 1.7D+00 + MO Center= 3.6D-17, 8.2D-17, 3.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.002017 1 Kr s 24 -1.966256 1 Kr dxx 27 -1.966256 1 Kr dyy 29 -1.966256 1 Kr dzz 3 -0.936637 1 Kr s 4 -0.543784 1 Kr s 2 -0.166099 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.729941D+00 + MO Center= -1.4D-16, 8.5D-17, 1.6D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.087567 1 Kr py 7 -0.448791 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.729941D+00 + MO Center= -1.8D-16, 4.5D-17, -2.9D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.894267 1 Kr pz 9 0.624345 1 Kr px + 8 -0.369024 1 Kr pz 6 -0.257640 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.506779D+00 + MO Center= -2.4D-17, 4.3D-17, 7.2D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.890517 1 Kr dyy 23 -0.761607 1 Kr dzz + 22 0.313011 1 Kr dyz 19 -0.273393 1 Kr dxy + + Vector 11 Occ=1.000000D+00 E=-3.506779D+00 + MO Center= -1.3D-16, -1.6D-17, -1.1D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.937854 1 Kr dxx 23 -0.572086 1 Kr dzz + 20 -0.443146 1 Kr dxz 21 -0.365768 1 Kr dyy + 22 0.297590 1 Kr dyz + + Vector 12 Occ=1.000000D+00 E=-3.506779D+00 + MO Center= 3.6D-17, 1.4D-17, 2.0D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.626233 1 Kr dxy 20 0.456411 1 Kr dxz + 22 0.290120 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.506779D+00 + MO Center= 3.9D-17, 4.0D-17, -7.1D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.444415 1 Kr dyz 20 0.737943 1 Kr dxz + 19 -0.420884 1 Kr dxy 21 -0.200743 1 Kr dyy + 23 0.200239 1 Kr dzz + + Vector 14 Occ=1.000000D+00 E=-3.506779D+00 + MO Center= -1.9D-17, 1.9D-17, 1.3D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.415216 1 Kr dxz 22 -0.782167 1 Kr dyz + 18 0.305646 1 Kr dxx 19 -0.263998 1 Kr dxy + 23 -0.185429 1 Kr dzz + + Vector 15 Occ=1.000000D+00 E=-9.902134D-01 + MO Center= 1.2D-15, -3.3D-16, -2.4D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.657992 1 Kr s 3 0.482421 1 Kr s + 5 -0.439886 1 Kr s 2 0.170452 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-4.486154D-01 + MO Center= -4.1D-16, 2.0D-16, -1.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.817840 1 Kr px 9 0.378945 1 Kr px + 13 -0.284452 1 Kr py 15 0.245106 1 Kr px + 14 -0.187896 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-4.486154D-01 + MO Center= 3.3D-16, 1.9D-16, -2.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.607025 1 Kr pz 13 0.553524 1 Kr py + 12 0.331983 1 Kr px 11 0.281264 1 Kr pz + 10 0.256475 1 Kr py 17 0.181925 1 Kr pz + 16 0.165890 1 Kr py 9 0.153824 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-4.486154D-01 + MO Center= -1.4D-16, 4.1D-16, 1.3D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.630697 1 Kr py 14 -0.617491 1 Kr pz + 10 0.292233 1 Kr py 11 -0.286114 1 Kr pz + 16 0.189019 1 Kr py 17 -0.185062 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 3.394894D-01 + MO Center= 7.0D-15, -1.6D-13, 4.9D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.217241 1 Kr py 13 -1.055676 1 Kr py + 17 -0.365863 1 Kr pz 10 -0.345352 1 Kr py + 14 0.317302 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.394894D-01 + MO Center= 6.7D-13, -3.8D-13, -1.4D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.109703 1 Kr pz 14 -0.962412 1 Kr pz + 15 -0.540955 1 Kr px 12 0.469154 1 Kr px + 11 -0.314842 1 Kr pz 16 0.307882 1 Kr py + 13 -0.267016 1 Kr py 9 0.153478 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.394894D-01 + MO Center= 9.6D-13, 1.7D-13, 4.2D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.150173 1 Kr px 12 -0.997511 1 Kr px + 17 0.503555 1 Kr pz 14 -0.436718 1 Kr pz + 9 -0.326324 1 Kr px 16 0.205908 1 Kr py + 13 -0.178578 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.400452D-01 + MO Center= -1.6D-12, 3.7D-13, 9.1D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.582232 1 Kr s 4 1.900569 1 Kr s + 24 -0.726670 1 Kr dxx 27 -0.726670 1 Kr dyy + 29 -0.726670 1 Kr dzz 3 -0.317211 1 Kr s + 2 0.192128 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.597015D-01 + MO Center= -1.8D-16, 1.9D-17, -5.3D-19, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.971450 1 Kr dxx 27 -0.706267 1 Kr dyy + 29 -0.265183 1 Kr dzz 18 -0.212878 1 Kr dxx + 26 0.202119 1 Kr dxz 25 -0.171530 1 Kr dxy + 21 0.154767 1 Kr dyy + + Vector 24 Occ=0.000000D+00 E= 5.597015D-01 + MO Center= -2.1D-16, -1.8D-15, -3.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.978166 1 Kr dzz 27 -0.719759 1 Kr dyy + 24 -0.258408 1 Kr dxx 23 -0.214349 1 Kr dzz + 21 0.157723 1 Kr dyy + + Vector 25 Occ=0.000000D+00 E= 5.597015D-01 + MO Center= 1.4D-15, 9.0D-18, -1.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.512313 1 Kr dxy 26 0.866851 1 Kr dxz + 19 -0.331399 1 Kr dxy 28 -0.203089 1 Kr dyz + 20 -0.189956 1 Kr dxz + + Vector 26 Occ=0.000000D+00 E= 5.597015D-01 + MO Center= -1.3D-17, -3.4D-17, -2.0D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.415457 1 Kr dyz 26 -0.821368 1 Kr dxz + 25 0.660558 1 Kr dxy 22 -0.310174 1 Kr dyz + 20 0.179989 1 Kr dxz + + Vector 27 Occ=0.000000D+00 E= 5.597015D-01 + MO Center= -2.8D-16, -1.0D-16, 2.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.279437 1 Kr dxz 28 1.025139 1 Kr dyz + 25 -0.586024 1 Kr dxy 20 -0.280368 1 Kr dxz + 22 -0.224643 1 Kr dyz 24 -0.166067 1 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.879997D+00 + MO Center= -2.6D-17, 1.2D-16, 8.0D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.002017 1 Kr s 24 -1.966256 1 Kr dxx + 27 -1.966256 1 Kr dyy 29 -1.966256 1 Kr dzz + 3 -0.936637 1 Kr s 4 -0.543784 1 Kr s + 2 -0.166099 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.9s wall: 5.9s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 4 6 8 9 9 11 + overlap 1.000 1.000 0.628 0.740 0.777 1.000 0.848 0.717 0.696 0.706 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 14 13 12 15 18 16 17 19 20 + overlap 0.685 0.917 0.695 0.754 1.000 0.908 0.876 0.943 0.941 0.745 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 26 24 27 25 28 29 + overlap 0.772 1.000 0.910 0.895 0.923 0.845 0.837 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.41E-4 2.43E-4 2.45E-4 4.89E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.22E-2 6.30E-2 6.43E-2 6.43E-2 6.43E-2 6.43E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.58 0.58 0.58 0.58 0.58 0.58 0.12 0.0 0.0 0.0 +dft:xcrho 40 50 55 0.18 0.19 0.20 0.18 0.19 0.19 3.54E-3 0.0 0.0 0.0 +dft:tabcd 40 50 55 0.11 0.12 0.12 0.12 0.12 0.12 2.22E-3 0.0 0.0 0.0 +dft:ebf 40 50 55 3.30E-2 3.60E-2 3.80E-2 3.46E-2 3.56E-2 3.63E-2 6.59E-4 0.0 0.0 0.0 +dft:excf 40 50 55 8.30E-2 8.62E-2 9.30E-2 8.14E-2 8.59E-2 9.09E-2 1.65E-3 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.75E-3 2.00E-3 1.51E-3 1.51E-3 1.52E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.74E-5 3.87E-5 4.15E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 1.21E-3 1.21E-3 1.21E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 4.02E-3 4.02E-3 4.02E-3 8.05E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.58 0.58 0.58 0.59 0.59 0.59 0.12 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 3.06E-3 3.14E-3 3.17E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.75E-3 8.00E-3 7.92E-3 7.93E-3 7.94E-3 7.94E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.65 0.66 0.66 0.67 0.67 0.67 0.67 0.0 0.0 0.0 +dft:total 1 1 1 0.67 0.67 0.68 0.68 0.68 0.68 0.68 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 9.78D-05s + + + Task times cpu: 0.7s wall: 0.7s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F T 0.000000 0.000000 + 35 F F T T F 0.000000 1.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 T T F F F 1.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -34034,12 +60009,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-HF Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + M06-HF Exchange Functional 1.000 + M06-HF Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -34051,7 +60028,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -34066,7 +60043,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -34075,18 +60052,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-HF (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -34095,211 +60066,536 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 57.8 + Time prior to 1st pass: 57.8 - Time after variat. SCF: 581.2 - Time prior to 1st pass: 581.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.5722308960 -2.75D+03 1.59D-02 5.65D+00 582.2 - d= 0,ls=0.0,diis 2 -2753.5844966054 -1.23D-02 1.58D-03 2.03D-03 583.3 - d= 0,ls=0.0,diis 3 -2753.5845883847 -9.18D-05 4.01D-04 9.28D-05 584.3 - d= 0,ls=0.0,diis 4 -2753.5845978762 -9.49D-06 4.72D-05 1.34D-06 585.4 - d= 0,ls=0.0,diis 5 -2753.5845980050 -1.29D-07 3.57D-06 1.31D-09 586.4 + d= 0,ls=0.0,diis 1 -2753.5722307363 -2.75D+03 7.95D-03 1.41D+00 57.9 + 7.95D-03 1.41D+00 + d= 0,ls=0.0,diis 2 -2753.5844964653 -1.23D-02 7.88D-04 5.08D-04 58.1 + 7.88D-04 5.08D-04 + d= 0,ls=0.0,diis 3 -2753.5845883857 -9.19D-05 2.01D-04 2.32D-05 58.2 + 2.01D-04 2.32D-05 + d= 0,ls=0.0,diis 4 -2753.5845978757 -9.49D-06 2.36D-05 3.36D-07 58.3 + 2.36D-05 3.36D-07 + d= 0,ls=0.0,diis 5 -2753.5845980045 -1.29D-07 1.79D-06 3.27D-10 58.4 + 1.79D-06 3.27D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.584598004974 - One electron energy = -3828.597714859956 - Coulomb energy = 1170.758412069011 - Exchange-Corr. energy = -95.745295214029 + Total DFT energy = -2753.584598004480 + One electron energy = -3828.597714362831 + Coulomb energy = 1170.758411551249 + Exchange-Corr. energy = -95.745295192899 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999988162 - Total iterative time = 5.3s + Total iterative time = 0.6s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-8.027056D+00 - MO Center= -1.1D-16, 5.6D-18, 1.3D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-8.027056D+00 + MO Center= -2.9D-17, -9.7D-17, -3.3D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.827112 1 Kr py 11 -0.598030 1 Kr pz - 9 0.384129 1 Kr px 7 -0.341498 1 Kr py - 8 0.246914 1 Kr pz 6 -0.158599 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-8.027056D+00 - MO Center= 2.4D-16, -3.2D-17, 7.9D-17, r^2= 9.7D-02 + 9 0.990965 1 Kr px 6 -0.409150 1 Kr px + 11 0.345036 1 Kr pz 10 0.297064 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-8.027056D+00 + MO Center= 1.2D-16, -1.7D-17, -2.3D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.927607 1 Kr px 10 -0.549470 1 Kr py - 6 -0.382990 1 Kr px 7 0.226865 1 Kr py - 11 -0.164126 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.793943D+00 - MO Center= 1.1D-16, 2.4D-17, -1.3D-16, r^2= 1.1D-01 + 11 0.983957 1 Kr pz 9 -0.411063 1 Kr px + 8 -0.406256 1 Kr pz 10 0.228397 1 Kr py + 6 0.169720 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.793943D+00 + MO Center= 1.5D-17, 3.3D-17, 1.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.691994 1 Kr dxz 22 0.328823 1 Kr dyz - - Vector 11 Occ=2.000000D+00 E=-3.793943D+00 - MO Center= -3.0D-18, 4.4D-17, -2.1D-17, r^2= 1.1D-01 + 23 0.991284 1 Kr dzz 21 -0.558043 1 Kr dyy + 18 -0.433242 1 Kr dxx + + Vector 11 Occ=1.000000D+00 E=-3.793943D+00 + MO Center= -1.2D-17, -9.6D-18, 3.9D-19, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.666429 1 Kr dyz 20 -0.328584 1 Kr dxz - 19 -0.294214 1 Kr dxy - - Vector 12 Occ=2.000000D+00 E=-3.793943D+00 - MO Center= 1.3D-17, 3.8D-17, 2.0D-18, r^2= 1.1D-01 + 18 0.878562 1 Kr dxx 21 -0.805237 1 Kr dyy + 22 0.286510 1 Kr dyz 20 0.176454 1 Kr dxz + + Vector 12 Occ=1.000000D+00 E=-3.793943D+00 + MO Center= -7.9D-17, 1.4D-17, -1.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.698151 1 Kr dxy 22 0.294173 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.793943D+00 - MO Center= 2.5D-18, 3.4D-20, 7.6D-17, r^2= 1.1D-01 + 20 1.670522 1 Kr dxz 19 -0.368198 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.793943D+00 + MO Center= -5.4D-18, 2.0D-17, 1.2D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.975973 1 Kr dyy 23 -0.656325 1 Kr dzz - 18 -0.319648 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.793943D+00 - MO Center= -4.6D-17, -1.4D-17, -1.3D-16, r^2= 1.1D-01 + 22 1.688932 1 Kr dyz 19 -0.164218 1 Kr dxy + 18 -0.154988 1 Kr dxx + + Vector 14 Occ=1.000000D+00 E=-3.793943D+00 + MO Center= -7.7D-17, 2.2D-19, -7.9D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.942548 1 Kr dxx 23 -0.748094 1 Kr dzz - 21 -0.194454 1 Kr dyy - - Vector 15 Occ=2.000000D+00 E=-1.120346D+00 - MO Center= -9.4D-16, -1.9D-15, 6.4D-16, r^2= 8.3D-01 + 19 1.672669 1 Kr dxy 20 0.378986 1 Kr dxz + 22 0.154836 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-1.120346D+00 + MO Center= 1.9D-15, 1.1D-15, 2.0D-15, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.658037 1 Kr s 3 0.519795 1 Kr s 5 -0.455354 1 Kr s 2 0.171869 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-5.346026D-01 - MO Center= -3.1D-16, 6.4D-16, -1.3D-15, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-5.346026D-01 + MO Center= -3.0D-15, -2.3D-15, -3.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.833858 1 Kr pz 11 0.387491 1 Kr pz - 13 -0.315857 1 Kr py 17 0.241314 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-5.346026D-01 - MO Center= -3.7D-16, 1.1D-15, 1.4D-15, r^2= 1.2D+00 + 14 0.664278 1 Kr pz 12 0.481282 1 Kr px + 13 0.351305 1 Kr py 11 0.308688 1 Kr pz + 9 0.223650 1 Kr px 17 0.192239 1 Kr pz + 10 0.163250 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-5.346026D-01 + MO Center= -1.6D-16, 1.7D-16, 4.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.834233 1 Kr py 10 0.387665 1 Kr py - 14 0.314341 1 Kr pz 16 0.241423 1 Kr py - - Vector 18 Occ=2.000000D+00 E=-5.346026D-01 - MO Center= 5.5D-16, -8.6D-16, 9.6D-16, r^2= 1.2D+00 + 12 0.648303 1 Kr px 14 -0.578001 1 Kr pz + 9 0.301264 1 Kr px 11 -0.268595 1 Kr pz + 13 0.204770 1 Kr py 15 0.187616 1 Kr px + 17 -0.167271 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-5.346026D-01 + MO Center= 4.5D-16, -7.8D-16, 4.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.890801 1 Kr px 9 0.413953 1 Kr px - 15 0.257793 1 Kr px - + 13 0.794334 1 Kr py 12 -0.379978 1 Kr px + 10 0.369125 1 Kr py 16 0.229876 1 Kr py + 9 -0.176575 1 Kr px + Vector 19 Occ=0.000000D+00 E= 3.638166D-01 - MO Center= -1.8D-15, 1.3D-15, 2.9D-14, r^2= 3.6D+00 + MO Center= -4.0D-15, 4.3D-14, -1.6D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.270897 1 Kr pz 14 -1.095830 1 Kr pz - 11 -0.359630 1 Kr pz - + 16 1.189324 1 Kr py 13 -1.025494 1 Kr py + 17 -0.443282 1 Kr pz 14 0.382220 1 Kr pz + 10 -0.336547 1 Kr py + Vector 20 Occ=0.000000D+00 E= 3.638166D-01 - MO Center= 3.8D-15, -4.8D-14, 1.6D-15, r^2= 3.6D+00 + MO Center= 5.4D-14, -2.2D-15, -1.9D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.269866 1 Kr py 13 -1.094941 1 Kr py - 10 -0.359338 1 Kr py - + 15 1.203064 1 Kr px 12 -1.037341 1 Kr px + 17 -0.416231 1 Kr pz 14 0.358895 1 Kr pz + 9 -0.340435 1 Kr px + Vector 21 Occ=0.000000D+00 E= 3.638166D-01 - MO Center= -1.4D-14, -1.0D-15, -7.8D-16, r^2= 3.6D+00 + MO Center= 5.0D-14, 5.6D-14, 1.4D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.268267 1 Kr px 12 -1.093562 1 Kr px - 9 -0.358885 1 Kr px - + 17 1.119353 1 Kr pz 14 -0.965161 1 Kr pz + 16 0.454002 1 Kr py 15 0.404512 1 Kr px + 13 -0.391463 1 Kr py 12 -0.348790 1 Kr px + 11 -0.316747 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 3.825291D-01 - MO Center= 1.2D-14, 4.8D-14, -3.0D-14, r^2= 2.8D+00 + MO Center= -9.8D-14, -9.5D-14, -1.0D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.553498 1 Kr s 4 1.901844 1 Kr s 24 -0.712447 1 Kr dxx 27 -0.712447 1 Kr dyy 29 -0.712447 1 Kr dzz 3 -0.301093 1 Kr s 2 0.193729 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 6.219897D-01 - MO Center= 6.9D-16, 3.9D-16, -1.7D-16, r^2= 1.2D+00 + MO Center= -4.0D-16, -5.0D-17, -1.8D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.903368 1 Kr dyy 24 -0.772275 1 Kr dxx - 28 -0.457705 1 Kr dyz 21 -0.196012 1 Kr dyy - 26 0.169931 1 Kr dxz 18 0.167568 1 Kr dxx - + 26 1.521144 1 Kr dxz 25 -0.764467 1 Kr dxy + 20 -0.330057 1 Kr dxz 28 -0.241596 1 Kr dyz + 29 0.228863 1 Kr dzz 19 0.165874 1 Kr dxy + Vector 24 Occ=0.000000D+00 E= 6.219897D-01 - MO Center= 5.2D-16, 4.4D-17, -3.7D-16, r^2= 1.2D+00 + MO Center= -3.4D-16, 1.5D-16, -2.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.738512 1 Kr dxz 20 -0.377221 1 Kr dxz - 28 0.252239 1 Kr dyz - + 24 0.984985 1 Kr dxx 29 -0.635536 1 Kr dzz + 27 -0.349449 1 Kr dyy 26 0.312908 1 Kr dxz + 18 -0.213722 1 Kr dxx + Vector 25 Occ=0.000000D+00 E= 6.219897D-01 - MO Center= -5.8D-16, 5.5D-16, -3.4D-17, r^2= 1.2D+00 + MO Center= -5.9D-18, 1.6D-16, 6.2D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.750888 1 Kr dxy 19 -0.379907 1 Kr dxy - + 25 0.821982 1 Kr dxy 27 0.786422 1 Kr dyy + 26 0.689508 1 Kr dxz 29 -0.555331 1 Kr dzz + 24 -0.231091 1 Kr dxx 19 -0.178353 1 Kr dxy + 21 -0.170637 1 Kr dyy + Vector 26 Occ=0.000000D+00 E= 6.219897D-01 - MO Center= 7.5D-16, -4.0D-16, 8.6D-16, r^2= 1.2D+00 + MO Center= -1.5D-16, -1.6D-16, -2.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.933240 1 Kr dzz 28 -0.703160 1 Kr dyz - 24 -0.479249 1 Kr dxx 27 -0.453991 1 Kr dyy - 23 -0.202494 1 Kr dzz 22 0.152571 1 Kr dyz - + 25 1.343672 1 Kr dxy 29 0.523694 1 Kr dzz + 27 -0.520853 1 Kr dyy 26 0.444060 1 Kr dxz + 19 -0.291549 1 Kr dxy 28 0.152186 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 6.219897D-01 - MO Center= -9.8D-16, -3.2D-16, -8.2D-16, r^2= 1.2D+00 + MO Center= -1.5D-17, -1.6D-16, -3.2D-18, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.529451 1 Kr dyz 24 -0.459202 1 Kr dxx - 29 0.382735 1 Kr dzz 22 -0.331859 1 Kr dyz - 26 -0.212142 1 Kr dxz - + 28 1.736663 1 Kr dyz 22 -0.376820 1 Kr dyz + 25 -0.197205 1 Kr dxy 26 0.180296 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.879078D+00 - MO Center= 4.8D-17, 2.5D-16, -2.0D-16, r^2= 1.7D+00 + MO Center= -3.4D-16, -3.4D-16, -3.5D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.027052 1 Kr s 24 -1.972265 1 Kr dxx 27 -1.972265 1 Kr dyy 29 -1.972265 1 Kr dzz 3 -0.938541 1 Kr s 4 -0.526058 1 Kr s 2 -0.167812 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-8.027056D+00 + MO Center= -3.0D-17, -1.9D-16, -2.5D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.029275 1 Kr pz 8 -0.424967 1 Kr pz + 10 0.342055 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-8.027056D+00 + MO Center= -1.2D-16, 2.2D-16, -5.8D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.831898 1 Kr py 9 -0.675640 1 Kr px + 7 -0.343474 1 Kr py 6 0.278958 1 Kr px + 11 -0.201904 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.793943D+00 + MO Center= 6.2D-17, -9.0D-17, -5.4D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.928092 1 Kr dxx 22 -0.566983 1 Kr dyz + 21 -0.556482 1 Kr dyy 23 -0.371610 1 Kr dzz + 19 -0.174451 1 Kr dxy + + Vector 11 Occ=1.000000D+00 E=-3.793943D+00 + MO Center= 7.9D-17, 2.9D-17, 9.6D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.034047 1 Kr dxy 22 0.985545 1 Kr dyz + 20 -0.745816 1 Kr dxz 21 -0.342510 1 Kr dyy + 18 0.247097 1 Kr dxx + + Vector 12 Occ=1.000000D+00 E=-3.793943D+00 + MO Center= 3.4D-17, -9.2D-18, -2.6D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.255292 1 Kr dxz 19 1.066063 1 Kr dxy + 23 -0.284857 1 Kr dzz 21 0.205585 1 Kr dyy + + Vector 13 Occ=1.000000D+00 E=-3.793943D+00 + MO Center= -1.5D-17, -9.5D-18, 4.8D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.113671 1 Kr dyz 20 0.866918 1 Kr dxz + 19 -0.772497 1 Kr dxy 21 -0.352902 1 Kr dyy + 23 0.225340 1 Kr dzz + + Vector 14 Occ=1.000000D+00 E=-3.793943D+00 + MO Center= -5.5D-18, -8.3D-18, -2.7D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.843481 1 Kr dzz 22 -0.662271 1 Kr dyz + 21 -0.629912 1 Kr dyy 19 0.372576 1 Kr dxy + 20 0.294282 1 Kr dxz 18 -0.213569 1 Kr dxx + + Vector 15 Occ=1.000000D+00 E=-1.120346D+00 + MO Center= 1.6D-15, 1.4D-15, 1.6D-15, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.658037 1 Kr s 3 0.519795 1 Kr s + 5 -0.455354 1 Kr s 2 0.171869 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-5.346026D-01 + MO Center= -2.2D-15, 8.6D-16, -2.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.602004 1 Kr pz 12 0.549153 1 Kr px + 13 -0.363780 1 Kr py 11 0.279749 1 Kr pz + 9 0.255190 1 Kr px 17 0.174217 1 Kr pz + 10 -0.169047 1 Kr py 15 0.158922 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-5.346026D-01 + MO Center= -2.0D-15, -3.6D-15, -6.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.762950 1 Kr py 12 0.461069 1 Kr px + 10 0.354540 1 Kr py 16 0.220794 1 Kr py + 9 0.214257 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-5.346026D-01 + MO Center= 6.5D-16, 2.8D-15, 6.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.657471 1 Kr pz 12 -0.531187 1 Kr px + 11 0.305525 1 Kr pz 13 0.286156 1 Kr py + 9 -0.246841 1 Kr px 17 0.190269 1 Kr pz + 15 -0.153723 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 3.638166D-01 + MO Center= -1.0D-14, 2.6D-14, -6.5D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.142690 1 Kr py 13 -0.985283 1 Kr py + 15 -0.496518 1 Kr px 12 0.428122 1 Kr px + 10 -0.323350 1 Kr py 17 -0.265382 1 Kr pz + 14 0.228826 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.638166D-01 + MO Center= 1.1D-14, 3.7D-15, -1.1D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.927147 1 Kr px 17 -0.848993 1 Kr pz + 12 -0.799432 1 Kr px 14 0.732043 1 Kr pz + 9 -0.262358 1 Kr px 11 0.240242 1 Kr pz + 16 0.205688 1 Kr py 13 -0.177355 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 3.638166D-01 + MO Center= 9.8D-14, 7.2D-14, 1.3D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.911856 1 Kr pz 14 -0.786247 1 Kr pz + 15 0.718725 1 Kr px 12 -0.619720 1 Kr px + 16 0.524071 1 Kr py 13 -0.451880 1 Kr py + 11 -0.258031 1 Kr pz 9 -0.203380 1 Kr px + + Vector 22 Occ=0.000000D+00 E= 3.825291D-01 + MO Center= -9.7D-14, -9.8D-14, -1.1D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.553498 1 Kr s 4 1.901844 1 Kr s + 24 -0.712447 1 Kr dxx 27 -0.712447 1 Kr dyy + 29 -0.712447 1 Kr dzz 3 -0.301093 1 Kr s + 2 0.193729 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.219897D-01 + MO Center= 1.2D-15, -1.4D-15, -6.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.411405 1 Kr dyz 25 0.828382 1 Kr dxy + 26 -0.622656 1 Kr dxz 22 -0.306246 1 Kr dyz + 19 -0.179742 1 Kr dxy + + Vector 24 Occ=0.000000D+00 E= 6.219897D-01 + MO Center= -4.9D-17, 5.5D-17, -3.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.979015 1 Kr dxx 29 -0.596817 1 Kr dzz + 27 -0.382198 1 Kr dyy 25 0.293687 1 Kr dxy + 28 -0.252010 1 Kr dyz 26 -0.213717 1 Kr dxz + 18 -0.212426 1 Kr dxx + + Vector 25 Occ=0.000000D+00 E= 6.219897D-01 + MO Center= 6.9D-17, 2.1D-16, -9.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.933793 1 Kr dyy 29 -0.801742 1 Kr dzz + 28 -0.205836 1 Kr dyz 21 -0.202614 1 Kr dyy + 23 0.173962 1 Kr dzz + + Vector 26 Occ=0.000000D+00 E= 6.219897D-01 + MO Center= 8.6D-18, -1.6D-16, -1.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.338513 1 Kr dxz 25 1.147365 1 Kr dxy + 20 -0.290430 1 Kr dxz 19 -0.248955 1 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.219897D-01 + MO Center= -1.1D-15, -2.9D-15, 1.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.010332 1 Kr dxy 28 -1.005941 1 Kr dyz + 26 -0.942864 1 Kr dxz 24 -0.248842 1 Kr dxx + 19 -0.219221 1 Kr dxy 22 0.218269 1 Kr dyz + 20 0.204582 1 Kr dxz 29 0.173053 1 Kr dzz + + Vector 28 Occ=0.000000D+00 E= 1.879078D+00 + MO Center= -2.5D-16, -2.6D-16, -1.9D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.027052 1 Kr s 24 -1.972265 1 Kr dxx + 27 -1.972265 1 Kr dyy 29 -1.972265 1 Kr dzz + 3 -0.938541 1 Kr s 4 -0.526058 1 Kr s + 2 -0.167812 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.9s wall: 5.9s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 7 8 14 + overlap 1.000 1.000 0.732 0.860 0.815 1.000 0.882 0.774 0.878 0.874 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 13 12 15 16 18 16 19 20 + overlap 0.821 0.622 0.644 0.772 1.000 0.674 0.836 0.734 0.943 0.899 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 23 28 29 + overlap 0.955 1.000 0.641 0.927 0.771 0.682 0.705 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.38E-4 2.41E-4 2.43E-4 4.86E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.70E-2 6.07E-2 6.40E-2 6.42E-2 6.42E-2 6.42E-2 6.42E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.58 0.59 0.59 0.59 0.59 0.59 0.12 0.0 0.0 0.0 +dft:xcrho 35 51 80 0.18 0.19 0.19 0.18 0.19 0.19 2.37E-3 0.0 0.0 0.0 +dft:tabcd 35 51 80 0.11 0.12 0.12 0.11 0.12 0.12 1.54E-3 0.0 0.0 0.0 +dft:ebf 35 51 80 3.40E-2 3.47E-2 3.50E-2 3.44E-2 3.56E-2 3.68E-2 4.60E-4 0.0 0.0 0.0 +dft:excf 35 51 80 9.20E-2 9.40E-2 9.60E-2 9.30E-2 9.44E-2 9.63E-2 1.20E-3 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 1.47E-3 1.48E-3 1.48E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.86E-5 4.00E-5 4.24E-5 8.49E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.21E-3 1.21E-3 1.22E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 4.50E-3 6.00E-3 4.06E-3 4.06E-3 4.07E-3 8.13E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.58 0.59 0.59 0.59 0.59 0.59 0.12 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 3.00E-3 4.00E-3 3.07E-3 3.15E-3 3.18E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 6.00E-3 8.00E-3 7.96E-3 7.97E-3 7.98E-3 7.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.65 0.66 0.67 0.67 0.67 0.67 0.67 0.0 0.0 0.0 +dft:total 1 1 1 0.67 0.68 0.68 0.69 0.69 0.69 0.69 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.30D+02 + with a timing overhead of 9.90D-05s + + + Task times cpu: 0.7s wall: 0.7s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.522300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 T T T T T 1.000000 1.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -34317,12 +60613,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M08-HX Method XC Functional + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + M08-HX Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -34334,7 +60632,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -34349,7 +60647,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -34358,18 +60656,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.52230000 Hartree-Fock Exchange - 1.00000000 M08-HX (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -34378,215 +60670,523 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 58.5 + Time prior to 1st pass: 58.5 - Time after variat. SCF: 587.1 - Time prior to 1st pass: 587.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.3198268974 -2.75D+03 9.59D-03 2.73D+00 588.1 - d= 0,ls=0.0,diis 2 -2753.3248026130 -4.98D-03 8.56D-04 2.17D-04 589.1 - d= 0,ls=0.0,diis 3 -2753.3248215934 -1.90D-05 2.67D-04 3.31D-05 590.1 - d= 0,ls=0.0,diis 4 -2753.3248255921 -4.00D-06 2.79D-05 5.19D-07 591.0 - d= 0,ls=0.0,diis 5 -2753.3248256452 -5.31D-08 1.30D-06 2.72D-10 592.0 + d= 0,ls=0.0,diis 1 -2753.3198262962 -2.75D+03 4.79D-03 6.82D-01 58.6 + 4.79D-03 6.82D-01 + d= 0,ls=0.0,diis 2 -2753.3248020532 -4.98D-03 4.28D-04 5.41D-05 58.7 + 4.28D-04 5.41D-05 + d= 0,ls=0.0,diis 3 -2753.3248215961 -1.95D-05 1.34D-04 8.28D-06 58.8 + 1.34D-04 8.28D-06 + d= 0,ls=0.0,diis 4 -2753.3248255913 -4.00D-06 1.39D-05 1.30D-07 58.9 + 1.39D-05 1.30D-07 + d= 0,ls=0.0,diis 5 -2753.3248256444 -5.32D-08 6.52D-07 6.74D-11 59.0 + 6.52D-07 6.74D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.324825645225 - One electron energy = -3827.876572028442 - Coulomb energy = 1170.012862523967 - Exchange-Corr. energy = -95.461116140750 + Total DFT energy = -2753.324825644434 + One electron energy = -3827.876570014655 + Coulomb energy = 1170.012860427433 + Exchange-Corr. energy = -95.461116057212 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987566 - Total iterative time = 5.0s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.713056D+00 - MO Center= -9.5D-17, -3.3D-17, -3.5D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.713056D+00 + MO Center= -1.2D-16, -1.9D-17, -3.8D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.053242 1 Kr pz 8 -0.434987 1 Kr pz - 9 -0.251511 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-7.713056D+00 - MO Center= 1.7D-17, -7.8D-17, -6.5D-17, r^2= 9.7D-02 + 9 0.800921 1 Kr px 10 -0.531500 1 Kr py + 11 -0.516488 1 Kr pz 6 -0.330779 1 Kr px + 7 0.219509 1 Kr py 8 0.213309 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.713056D+00 + MO Center= 6.8D-17, -2.2D-16, 7.8D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.065449 1 Kr py 7 -0.440029 1 Kr py - 11 -0.174189 1 Kr pz 9 -0.158757 1 Kr px - - Vector 10 Occ=2.000000D+00 E=-3.492962D+00 - MO Center= -1.5D-17, 1.8D-17, -7.2D-17, r^2= 1.1D-01 + 11 0.810421 1 Kr pz 10 -0.729707 1 Kr py + 8 -0.334702 1 Kr pz 7 0.301368 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.492962D+00 + MO Center= -3.6D-17, -5.0D-17, 1.7D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.608204 1 Kr dxz 22 -0.551797 1 Kr dyz - 19 -0.276291 1 Kr dxy - - Vector 11 Occ=2.000000D+00 E=-3.492962D+00 - MO Center= -2.2D-17, -6.0D-17, -5.7D-18, r^2= 1.1D-01 + 23 0.959579 1 Kr dzz 21 -0.705914 1 Kr dyy + 18 -0.253665 1 Kr dxx + + Vector 11 Occ=1.000000D+00 E=-3.492962D+00 + MO Center= -1.3D-17, 6.9D-17, -5.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.578075 1 Kr dyz 20 0.599958 1 Kr dxz - 19 0.341198 1 Kr dxy - - Vector 12 Occ=2.000000D+00 E=-3.492962D+00 - MO Center= -6.8D-17, 5.2D-18, 1.5D-17, r^2= 1.1D-01 + 18 0.949700 1 Kr dxx 21 -0.692792 1 Kr dyy + 20 -0.264544 1 Kr dxz 23 -0.256907 1 Kr dzz + + Vector 12 Occ=1.000000D+00 E=-3.492962D+00 + MO Center= 2.4D-16, -3.7D-18, -6.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.665408 1 Kr dxy 22 -0.415056 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.492962D+00 - MO Center= -3.6D-17, 2.2D-17, 9.2D-17, r^2= 1.1D-01 + 20 1.697307 1 Kr dxz + + Vector 13 Occ=1.000000D+00 E=-3.492962D+00 + MO Center= 1.4D-17, 2.5D-17, 1.1D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.940345 1 Kr dyy 23 -0.750301 1 Kr dzz - 18 -0.190044 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.492962D+00 - MO Center= 5.6D-18, -2.8D-17, 9.9D-17, r^2= 1.1D-01 + 22 1.711374 1 Kr dyz 19 0.189836 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.492962D+00 + MO Center= -1.5D-16, -2.2D-17, 1.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.976022 1 Kr dxx 23 -0.652776 1 Kr dzz - 21 -0.323246 1 Kr dyy - - Vector 15 Occ=2.000000D+00 E=-9.876292D-01 - MO Center= -1.4D-15, -4.2D-16, -1.7D-15, r^2= 8.3D-01 + 19 1.707714 1 Kr dxy 22 -0.187381 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-9.876292D-01 + MO Center= -1.3D-16, 7.8D-16, 4.4D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.654339 1 Kr s 3 0.491807 1 Kr s 5 -0.442883 1 Kr s 2 0.170893 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-4.475805D-01 - MO Center= 2.4D-15, -4.0D-15, 1.1D-15, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-4.475805D-01 + MO Center= 1.0D-17, 6.2D-17, 9.5D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.885085 1 Kr pz 11 0.411225 1 Kr pz - 17 0.264145 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-4.475805D-01 - MO Center= 1.2D-15, 9.2D-16, 5.4D-16, r^2= 1.2D+00 + 12 0.847205 1 Kr px 9 0.393626 1 Kr px + 15 0.252841 1 Kr px 13 0.236901 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-4.475805D-01 + MO Center= 2.9D-17, -5.9D-16, -6.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.883747 1 Kr px 9 0.410603 1 Kr px - 15 0.263746 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-4.475805D-01 - MO Center= 1.3D-15, -4.8D-17, -3.0D-15, r^2= 1.2D+00 + 14 0.641406 1 Kr pz 13 0.562498 1 Kr py + 11 0.298008 1 Kr pz 10 0.261346 1 Kr py + 12 -0.242151 1 Kr px 17 0.191422 1 Kr pz + 16 0.167872 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-4.475805D-01 + MO Center= -2.2D-16, -6.2D-16, 2.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.885403 1 Kr py 10 0.411373 1 Kr py - 16 0.264240 1 Kr py - + 13 0.643364 1 Kr py 14 -0.602060 1 Kr pz + 10 0.298918 1 Kr py 11 -0.279727 1 Kr pz + 16 0.192006 1 Kr py 17 -0.179679 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 3.268182D-01 - MO Center= 2.0D-15, 6.2D-16, -4.7D-14, r^2= 3.6D+00 + MO Center= 5.1D-15, 1.2D-16, 7.9D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.271047 1 Kr pz 14 -1.101569 1 Kr pz - 11 -0.361099 1 Kr pz - + 15 1.237744 1 Kr px 12 -1.072707 1 Kr px + 9 -0.351637 1 Kr px 17 0.265471 1 Kr pz + 14 -0.230074 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 3.268182D-01 - MO Center= -3.5D-14, 3.2D-16, -1.6D-15, r^2= 3.6D+00 + MO Center= -2.2D-15, 2.3D-14, 2.3D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.271081 1 Kr px 12 -1.101599 1 Kr px - 9 -0.361108 1 Kr px - + 16 0.900333 1 Kr py 17 0.894017 1 Kr pz + 13 -0.780286 1 Kr py 14 -0.774812 1 Kr pz + 10 -0.255781 1 Kr py 11 -0.253986 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 3.268182D-01 - MO Center= -3.0D-16, -3.9D-14, -1.4D-16, r^2= 3.6D+00 + MO Center= 3.9D-15, 1.1D-14, -1.1D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.272389 1 Kr py 13 -1.102732 1 Kr py - 10 -0.361480 1 Kr py - + 16 0.889878 1 Kr py 17 -0.865792 1 Kr pz + 13 -0.771225 1 Kr py 14 0.750350 1 Kr pz + 15 0.279030 1 Kr px 10 -0.252810 1 Kr py + 11 0.245968 1 Kr pz 12 -0.241825 1 Kr px + Vector 22 Occ=0.000000D+00 E= 3.463158D-01 - MO Center= 3.3D-14, 3.8D-14, 4.9D-14, r^2= 2.8D+00 + MO Center= -6.4D-15, -3.3D-14, -1.2D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.571483 1 Kr s 4 1.901038 1 Kr s 24 -0.721888 1 Kr dxx 27 -0.721888 1 Kr dyy 29 -0.721888 1 Kr dzz 3 -0.305762 1 Kr s 2 0.192524 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.593707D-01 - MO Center= -2.3D-17, -1.9D-17, 8.3D-18, r^2= 1.2D+00 + MO Center= 3.1D-16, -4.3D-16, -5.0D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.963560 1 Kr dyy 29 -0.638032 1 Kr dzz - 25 0.399703 1 Kr dxy 24 -0.325528 1 Kr dxx - 28 0.263568 1 Kr dyz 21 -0.212294 1 Kr dyy - + 24 0.967569 1 Kr dxx 27 -0.732231 1 Kr dyy + 29 -0.235338 1 Kr dzz 18 -0.213177 1 Kr dxx + 26 -0.198303 1 Kr dxz 21 0.161327 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 5.593707D-01 - MO Center= -4.7D-15, 2.5D-15, 1.1D-15, r^2= 1.2D+00 + MO Center= -3.7D-17, -2.3D-16, -1.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -1.154503 1 Kr dyz 26 1.126127 1 Kr dxz - 25 0.716840 1 Kr dxy 22 0.254363 1 Kr dyz - 20 -0.248111 1 Kr dxz 19 -0.157936 1 Kr dxy - + 28 1.236872 1 Kr dyz 29 -0.708985 1 Kr dzz + 27 0.487189 1 Kr dyy 22 -0.272511 1 Kr dyz + 24 0.221797 1 Kr dxx 23 0.156205 1 Kr dzz + Vector 25 Occ=0.000000D+00 E= 5.593707D-01 - MO Center= 2.9D-16, 8.8D-16, 1.3D-15, r^2= 1.2D+00 + MO Center= -1.3D-16, -3.4D-16, 6.6D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.923620 1 Kr dyz 29 0.656838 1 Kr dzz - 24 -0.630367 1 Kr dxx 26 0.602200 1 Kr dxz - 25 0.491605 1 Kr dxy 22 -0.203494 1 Kr dyz - + 28 1.196162 1 Kr dyz 29 0.682555 1 Kr dzz + 27 -0.470923 1 Kr dyy 25 -0.381876 1 Kr dxy + 26 -0.273650 1 Kr dxz 22 -0.263541 1 Kr dyz + 24 -0.211633 1 Kr dxx 23 -0.150382 1 Kr dzz + Vector 26 Occ=0.000000D+00 E= 5.593707D-01 - MO Center= 1.1D-15, 1.6D-16, 3.9D-17, r^2= 1.2D+00 + MO Center= -6.1D-16, -5.9D-16, -3.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.176780 1 Kr dxz 28 0.758779 1 Kr dyz - 25 -0.601211 1 Kr dxy 24 0.489266 1 Kr dxx - 29 -0.382689 1 Kr dzz 20 -0.259271 1 Kr dxz - 22 -0.167176 1 Kr dyz - + 25 1.645446 1 Kr dxy 26 0.416318 1 Kr dxz + 28 0.371804 1 Kr dyz 19 -0.362529 1 Kr dxy + 27 -0.177596 1 Kr dyy + Vector 27 Occ=0.000000D+00 E= 5.593707D-01 - MO Center= -4.3D-17, -1.7D-16, 1.3D-16, r^2= 1.2D+00 + MO Center= -2.7D-16, -2.3D-16, 5.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.356334 1 Kr dxy 24 0.544111 1 Kr dxx - 28 0.534068 1 Kr dyz 27 -0.313100 1 Kr dyy - 26 -0.310828 1 Kr dxz 19 -0.298831 1 Kr dxy - 29 -0.231011 1 Kr dzz - + 26 1.681597 1 Kr dxz 25 -0.487254 1 Kr dxy + 20 -0.370494 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.862534D+00 - MO Center= 1.1D-16, 2.3D-16, 7.8D-17, r^2= 1.7D+00 + MO Center= 6.7D-17, -1.4D-16, -1.1D-18, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.014693 1 Kr s 24 -1.970044 1 Kr dxx 27 -1.970044 1 Kr dyy 29 -1.970044 1 Kr dzz 3 -0.925032 1 Kr s 4 -0.541945 1 Kr s 2 -0.168798 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.713056D+00 + MO Center= 3.9D-17, -9.9D-17, 2.8D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.925841 1 Kr pz 10 0.561260 1 Kr py + 8 -0.382371 1 Kr pz 7 -0.231800 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.713056D+00 + MO Center= 5.0D-17, -3.4D-16, 6.9D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.791409 1 Kr px 10 -0.585192 1 Kr py + 11 0.471114 1 Kr pz 6 -0.326851 1 Kr px + 7 0.241683 1 Kr py 8 -0.194569 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.492962D+00 + MO Center= 1.5D-16, -1.4D-17, 9.7D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.866394 1 Kr dxx 23 -0.840059 1 Kr dzz + 20 0.175473 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.492962D+00 + MO Center= -8.7D-18, -1.5D-16, -1.4D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.601820 1 Kr dxy 22 -0.466038 1 Kr dyz + 20 0.250992 1 Kr dxz 21 0.195285 1 Kr dyy + + Vector 12 Occ=1.000000D+00 E=-3.492962D+00 + MO Center= -2.3D-16, 1.1D-16, -2.2D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.026524 1 Kr dxz 21 -0.699632 1 Kr dyy + 22 -0.654698 1 Kr dyz 23 0.394891 1 Kr dzz + 18 0.304740 1 Kr dxx + + Vector 13 Occ=1.000000D+00 E=-3.492962D+00 + MO Center= 7.2D-17, 1.9D-16, -2.5D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.179725 1 Kr dxz 21 0.659724 1 Kr dyy + 19 -0.475470 1 Kr dxy 18 -0.377228 1 Kr dxx + 23 -0.282496 1 Kr dzz 22 -0.186285 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.492962D+00 + MO Center= -1.4D-18, 3.5D-17, -5.7D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.506246 1 Kr dyz 20 0.654154 1 Kr dxz + 19 0.403259 1 Kr dxy 23 0.168390 1 Kr dzz + 21 -0.159746 1 Kr dyy + + Vector 15 Occ=1.000000D+00 E=-9.876292D-01 + MO Center= 2.3D-16, 5.3D-16, 5.3D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.654339 1 Kr s 3 0.491807 1 Kr s + 5 -0.442883 1 Kr s 2 0.170893 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-4.475805D-01 + MO Center= 2.6D-16, -5.1D-16, -7.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.598722 1 Kr py 14 0.535475 1 Kr pz + 12 -0.375821 1 Kr px 10 0.278176 1 Kr py + 11 0.248791 1 Kr pz 16 0.178683 1 Kr py + 9 -0.174613 1 Kr px 17 0.159808 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-4.475805D-01 + MO Center= -2.8D-16, 4.5D-16, 3.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.645397 1 Kr py 12 0.457991 1 Kr px + 14 -0.400188 1 Kr pz 10 0.299862 1 Kr py + 9 0.212790 1 Kr px 16 0.192613 1 Kr py + 11 -0.185934 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-4.475805D-01 + MO Center= 1.9D-16, 3.4D-16, 1.7D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.659883 1 Kr px 14 0.582717 1 Kr pz + 9 0.306593 1 Kr px 11 0.270740 1 Kr pz + 15 0.196936 1 Kr px 17 0.173907 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 3.268182D-01 + MO Center= 1.4D-14, 4.1D-15, -1.3D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.218022 1 Kr px 12 -1.055614 1 Kr px + 9 -0.346034 1 Kr px 16 0.347444 1 Kr py + 13 -0.301117 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 3.268182D-01 + MO Center= -6.5D-16, -8.2D-16, -6.7D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.264220 1 Kr pz 14 -1.095653 1 Kr pz + 11 -0.359159 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 3.268182D-01 + MO Center= -1.6D-15, 8.8D-15, -8.6D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.219348 1 Kr py 13 -1.056763 1 Kr py + 15 -0.355650 1 Kr px 10 -0.346411 1 Kr py + 12 0.308228 1 Kr px + + Vector 22 Occ=0.000000D+00 E= 3.463158D-01 + MO Center= -1.0D-14, -1.2D-14, 9.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.571483 1 Kr s 4 1.901038 1 Kr s + 24 -0.721888 1 Kr dxx 27 -0.721888 1 Kr dyy + 29 -0.721888 1 Kr dzz 3 -0.305762 1 Kr s + 2 0.192524 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.593707D-01 + MO Center= -1.5D-15, -9.4D-16, -1.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.155914 1 Kr dxy 26 1.092067 1 Kr dxz + 28 -0.758384 1 Kr dyz 19 -0.254674 1 Kr dxy + 20 -0.240607 1 Kr dxz 22 0.167089 1 Kr dyz + + Vector 24 Occ=0.000000D+00 E= 5.593707D-01 + MO Center= 7.1D-16, 2.1D-17, -4.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.006854 1 Kr dxx 27 -0.628202 1 Kr dyy + 29 -0.378651 1 Kr dzz 18 -0.221832 1 Kr dxx + + Vector 25 Occ=0.000000D+00 E= 5.593707D-01 + MO Center= -8.3D-17, -1.2D-16, 1.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.939425 1 Kr dzz 27 -0.788855 1 Kr dyy + 26 -0.230394 1 Kr dxz 23 -0.206976 1 Kr dzz + 21 0.173803 1 Kr dyy 24 -0.150569 1 Kr dxx + + Vector 26 Occ=0.000000D+00 E= 5.593707D-01 + MO Center= 8.8D-17, 6.8D-16, -3.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.593940 1 Kr dyz 25 0.537346 1 Kr dxy + 26 0.531141 1 Kr dxz 22 -0.351181 1 Kr dyz + + Vector 27 Occ=0.000000D+00 E= 5.593707D-01 + MO Center= -3.2D-16, -3.7D-16, 3.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 -1.255580 1 Kr dxz 25 1.217689 1 Kr dxy + 20 0.276633 1 Kr dxz 19 -0.268284 1 Kr dxy + + Vector 28 Occ=0.000000D+00 E= 1.862534D+00 + MO Center= -8.0D-17, 3.7D-17, 8.6D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.014693 1 Kr s 24 -1.970044 1 Kr dxx + 27 -1.970044 1 Kr dyy 29 -1.970044 1 Kr dzz + 3 -0.925032 1 Kr s 4 -0.541945 1 Kr s + 2 -0.168798 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.6s wall: 5.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 0.962 0.995 0.964 1.000 0.690 0.744 0.705 0.678 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 14 11 15 18 16 17 19 20 + overlap 0.698 0.659 0.901 0.944 1.000 0.762 0.981 0.776 0.883 0.753 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 24 25 25 23 27 28 29 + overlap 0.650 1.000 0.986 0.695 0.680 0.677 0.880 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.40E-4 2.42E-4 2.43E-4 4.86E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.30E-2 6.50E-2 6.44E-2 6.44E-2 6.44E-2 6.44E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.54 0.54 0.55 0.55 0.55 0.55 0.11 0.0 0.0 0.0 +dft:xcrho 35 50 75 0.18 0.19 0.19 0.18 0.19 0.20 2.63E-3 0.0 0.0 0.0 +dft:tabcd 35 50 75 0.12 0.12 0.13 0.12 0.12 0.13 1.67E-3 0.0 0.0 0.0 +dft:ebf 35 50 75 3.40E-2 3.62E-2 3.90E-2 3.47E-2 3.56E-2 3.67E-2 4.90E-4 0.0 0.0 0.0 +dft:excf 35 50 75 4.10E-2 4.27E-2 4.40E-2 4.10E-2 4.25E-2 4.43E-2 5.91E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.75E-3 2.00E-3 1.48E-3 1.48E-3 1.48E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.89E-5 4.39E-5 8.77E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.75E-3 3.00E-3 1.28E-3 1.28E-3 1.28E-3 1.28E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.75E-3 5.00E-3 4.10E-3 4.10E-3 4.10E-3 8.20E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.54 0.54 0.55 0.55 0.55 0.55 0.11 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.50E-3 5.00E-3 3.13E-3 3.21E-3 3.24E-3 4.26E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 6.75E-3 8.00E-3 7.26E-3 7.28E-3 7.28E-3 7.28E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.62 0.62 0.63 0.63 0.63 0.63 0.63 0.0 0.0 0.0 +dft:total 1 1 1 0.63 0.64 0.65 0.65 0.65 0.65 0.65 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.63D-04s + + + Task times cpu: 0.6s wall: 0.7s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.567900 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 T T T T T 1.000000 1.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -34604,12 +61204,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M08-SO Method XC Functional + Hartree-Fock (Exact) Exchange 0.568 + M08-SO gradient correction 1.000 + M08-SO Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -34621,7 +61223,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -34636,7 +61238,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -34645,18 +61247,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.56790000 Hartree-Fock Exchange - 1.00000000 M08-SO (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -34665,217 +61261,519 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 59.1 + Time prior to 1st pass: 59.1 - Time after variat. SCF: 592.7 - Time prior to 1st pass: 592.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.2911823532 -2.75D+03 9.69D-03 2.07D+00 593.7 - d= 0,ls=0.0,diis 2 -2753.2975953236 -6.41D-03 9.34D-04 2.73D-04 594.7 - d= 0,ls=0.0,diis 3 -2753.2976225484 -2.72D-05 2.49D-04 2.19D-05 595.7 - d= 0,ls=0.0,diis 4 -2753.2976249000 -2.35D-06 6.78D-05 2.39D-06 596.6 - d= 0,ls=0.0,diis 5 -2753.2976252033 -3.03D-07 2.89D-06 3.88D-09 597.6 + d= 0,ls=0.0,diis 1 -2753.2911815995 -2.75D+03 4.85D-03 5.18D-01 59.2 + 4.85D-03 5.18D-01 + d= 0,ls=0.0,diis 2 -2753.2975945866 -6.41D-03 4.67D-04 6.83D-05 59.4 + 4.67D-04 6.83D-05 + d= 0,ls=0.0,diis 3 -2753.2976225503 -2.80D-05 1.25D-04 5.47D-06 59.5 + 1.25D-04 5.47D-06 + d= 0,ls=0.0,diis 4 -2753.2976248993 -2.35D-06 3.39D-05 5.98D-07 59.6 + 3.39D-05 5.98D-07 + d= 0,ls=0.0,diis 5 -2753.2976252025 -3.03D-07 1.45D-06 9.76D-10 59.7 + 1.45D-06 9.76D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.297625203297 - One electron energy = -3827.657681640580 - Coulomb energy = 1169.782814015187 - Exchange-Corr. energy = -95.422757577904 + Total DFT energy = -2753.297625202477 + One electron energy = -3827.657679176718 + Coulomb energy = 1169.782811451169 + Exchange-Corr. energy = -95.422757476928 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987050 - Total iterative time = 5.0s + Total iterative time = 0.6s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.691740D+00 - MO Center= 3.9D-17, -1.0D-17, -4.1D-17, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.691740D+00 + MO Center= 2.7D-16, -2.7D-16, -3.1D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.869491 1 Kr px 10 -0.515847 1 Kr py - 11 0.407255 1 Kr pz 6 -0.359099 1 Kr px - 7 0.213044 1 Kr py 8 -0.168196 1 Kr pz - - Vector 9 Occ=2.000000D+00 E=-7.691740D+00 - MO Center= 3.5D-17, 3.8D-17, -1.5D-16, r^2= 9.7D-02 + 10 0.857295 1 Kr py 9 -0.672697 1 Kr px + 7 -0.354062 1 Kr py 6 0.277823 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.691740D+00 + MO Center= 1.2D-16, 3.8D-17, -2.8D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.792892 1 Kr py 11 0.737328 1 Kr pz - 7 -0.327463 1 Kr py 8 -0.304516 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.504259D+00 - MO Center= -5.6D-17, 1.2D-17, -2.2D-17, r^2= 1.1D-01 + 11 0.934740 1 Kr pz 9 -0.429003 1 Kr px + 8 -0.386047 1 Kr pz 10 -0.360813 1 Kr py + 6 0.177178 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.504259D+00 + MO Center= -1.8D-16, 6.6D-17, 1.9D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.596407 1 Kr dxy 22 0.646379 1 Kr dyz - - Vector 11 Occ=2.000000D+00 E=-3.504259D+00 - MO Center= -2.7D-18, 7.2D-18, 6.4D-18, r^2= 1.1D-01 + 18 0.898798 1 Kr dxx 21 -0.814175 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.504259D+00 + MO Center= 9.3D-18, -3.7D-17, 1.7D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.594504 1 Kr dyz 19 -0.644718 1 Kr dxy - - Vector 12 Occ=2.000000D+00 E=-3.504259D+00 - MO Center= 4.4D-17, 4.2D-18, -5.6D-17, r^2= 1.1D-01 + 22 1.639560 1 Kr dyz 19 0.425260 1 Kr dxy + 20 -0.259542 1 Kr dxz + + Vector 12 Occ=1.000000D+00 E=-3.504259D+00 + MO Center= 2.6D-18, -4.4D-17, -2.2D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.719732 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.504259D+00 - MO Center= -1.2D-16, 2.1D-17, 1.4D-16, r^2= 1.1D-01 + 23 0.981847 1 Kr dzz 21 -0.561465 1 Kr dyy + 18 -0.420382 1 Kr dxx 22 0.187656 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.504259D+00 + MO Center= -8.0D-18, 2.0D-17, -6.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.968122 1 Kr dxx 23 -0.680386 1 Kr dzz - 21 -0.287736 1 Kr dyy - - Vector 14 Occ=2.000000D+00 E=-3.504259D+00 - MO Center= 3.9D-17, -4.8D-17, 7.8D-18, r^2= 1.1D-01 + 20 1.627367 1 Kr dxz 19 -0.407399 1 Kr dxy + 22 0.350435 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.504259D+00 + MO Center= -1.6D-16, 5.1D-18, 4.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.951728 1 Kr dyy 23 -0.725242 1 Kr dzz - 18 -0.226486 1 Kr dxx - - Vector 15 Occ=2.000000D+00 E=-9.935588D-01 - MO Center= 1.8D-17, -6.9D-17, -4.9D-16, r^2= 8.3D-01 + 19 1.616259 1 Kr dxy 20 0.485141 1 Kr dxz + 22 -0.336728 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-9.935588D-01 + MO Center= 9.2D-16, 2.6D-16, 6.3D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.665353 1 Kr s 3 0.492291 1 Kr s 5 -0.466754 1 Kr s 2 0.174391 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-4.489836D-01 - MO Center= -1.2D-16, -3.5D-16, 4.1D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-4.489836D-01 + MO Center= 4.0D-17, -9.1D-17, 1.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.880603 1 Kr pz 11 0.411699 1 Kr pz - 17 0.269653 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-4.489836D-01 - MO Center= -1.9D-16, 5.6D-16, 1.9D-16, r^2= 1.2D+00 + 14 0.660197 1 Kr pz 13 0.462510 1 Kr py + 12 0.358192 1 Kr px 11 0.308654 1 Kr pz + 10 0.216232 1 Kr py 17 0.202162 1 Kr pz + 9 0.167462 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-4.489836D-01 + MO Center= 1.9D-16, 3.2D-16, 1.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.762442 1 Kr px 13 -0.443422 1 Kr py - 9 0.356456 1 Kr px 15 0.233471 1 Kr px - 10 -0.207308 1 Kr py - - Vector 18 Occ=2.000000D+00 E=-4.489836D-01 - MO Center= 3.1D-16, 4.7D-17, 5.9D-16, r^2= 1.2D+00 + 12 0.737339 1 Kr px 13 -0.479931 1 Kr py + 9 0.344720 1 Kr px 15 0.225784 1 Kr px + 10 -0.224377 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-4.489836D-01 + MO Center= -4.6D-17, 5.1D-16, 7.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.760962 1 Kr py 12 0.443322 1 Kr px - 10 0.355764 1 Kr py 16 0.233018 1 Kr py - 9 0.207261 1 Kr px - + 14 -0.581501 1 Kr pz 13 0.577778 1 Kr py + 12 0.325739 1 Kr px 11 -0.271863 1 Kr pz + 10 0.270122 1 Kr py 17 -0.178064 1 Kr pz + 16 0.176924 1 Kr py 9 0.152289 1 Kr px + Vector 19 Occ=0.000000D+00 E= 3.234098D-01 - MO Center= 3.0D-14, -3.1D-15, 1.6D-14, r^2= 3.6D+00 + MO Center= -1.5D-15, 2.0D-14, -4.9D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.117235 1 Kr px 12 -0.972468 1 Kr px - 17 0.592919 1 Kr pz 14 -0.516091 1 Kr pz - 9 -0.320668 1 Kr px 11 -0.170179 1 Kr pz - + 16 1.231211 1 Kr py 13 -1.071676 1 Kr py + 10 -0.353381 1 Kr py 17 -0.295283 1 Kr pz + 14 0.257021 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 3.234098D-01 - MO Center= 4.1D-14, -2.7D-14, -8.4D-14, r^2= 3.6D+00 + MO Center= 6.0D-14, 8.2D-15, 9.7D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.096461 1 Kr pz 14 -0.954386 1 Kr pz - 15 -0.541748 1 Kr px 12 0.471551 1 Kr px - 16 0.347440 1 Kr py 11 -0.314705 1 Kr pz - 13 -0.302421 1 Kr py 9 0.155492 1 Kr px - + 15 1.244091 1 Kr px 12 -1.082887 1 Kr px + 9 -0.357078 1 Kr px 17 0.203157 1 Kr pz + 14 -0.176833 1 Kr pz 16 0.165520 1 Kr py + Vector 21 Occ=0.000000D+00 E= 3.234098D-01 - MO Center= -1.3D-15, -6.2D-15, 1.6D-15, r^2= 3.6D+00 + MO Center= 1.3D-14, -1.5D-14, -6.8D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.216163 1 Kr py 13 -1.058578 1 Kr py - 10 -0.349062 1 Kr py 15 0.273364 1 Kr px - 17 -0.250305 1 Kr pz 12 -0.237943 1 Kr px - 14 0.217871 1 Kr pz - + 17 1.219823 1 Kr pz 14 -1.061763 1 Kr pz + 11 -0.350112 1 Kr pz 16 0.270473 1 Kr py + 13 -0.235426 1 Kr py 15 -0.235179 1 Kr px + 12 0.204706 1 Kr px + Vector 22 Occ=0.000000D+00 E= 3.282116D-01 - MO Center= -7.0D-14, 3.6D-14, 6.8D-14, r^2= 2.8D+00 + MO Center= -7.1D-14, -1.4D-14, 6.2D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.552461 1 Kr s 4 1.904854 1 Kr s 24 -0.711550 1 Kr dxx 27 -0.711550 1 Kr dyy 29 -0.711550 1 Kr dzz 3 -0.314089 1 Kr s 2 0.194855 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.624923D-01 - MO Center= 7.2D-16, -1.4D-16, -8.4D-16, r^2= 1.2D+00 + MO Center= 3.7D-17, -1.6D-16, 9.3D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.734764 1 Kr dxz 20 -0.382764 1 Kr dxz - 27 0.180741 1 Kr dyy - + 24 0.920293 1 Kr dxx 28 0.678072 1 Kr dyz + 27 -0.621274 1 Kr dyy 29 -0.299019 1 Kr dzz + 18 -0.203056 1 Kr dxx + Vector 24 Occ=0.000000D+00 E= 5.624923D-01 - MO Center= -2.7D-16, 2.1D-16, -1.3D-16, r^2= 1.2D+00 + MO Center= -2.6D-16, -3.9D-16, -1.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.934330 1 Kr dyy 24 -0.715555 1 Kr dxx - 25 -0.414191 1 Kr dxy 26 -0.281120 1 Kr dxz - 29 -0.218775 1 Kr dzz 21 -0.206153 1 Kr dyy - 18 0.157882 1 Kr dxx - + 28 1.478824 1 Kr dyz 29 0.513113 1 Kr dzz + 24 -0.436074 1 Kr dxx 22 -0.326292 1 Kr dyz + Vector 25 Occ=0.000000D+00 E= 5.624923D-01 - MO Center= -7.8D-20, 5.0D-16, -3.0D-16, r^2= 1.2D+00 + MO Center= -3.9D-16, -2.3D-16, -2.5D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.764912 1 Kr dyz 22 -0.389416 1 Kr dyz - + 25 1.759195 1 Kr dxy 19 -0.388154 1 Kr dxy + Vector 26 Occ=0.000000D+00 E= 5.624923D-01 - MO Center= -5.3D-16, -5.1D-16, -1.0D-16, r^2= 1.2D+00 + MO Center= 8.4D-18, -1.5D-16, -2.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.421587 1 Kr dxy 29 -0.594585 1 Kr dzz - 27 0.343678 1 Kr dyy 19 -0.313663 1 Kr dxy - 24 0.250907 1 Kr dxx 26 -0.161937 1 Kr dxz - + 29 -0.817501 1 Kr dzz 27 0.794910 1 Kr dyy + 28 0.662073 1 Kr dyz 26 0.275936 1 Kr dxz + 23 0.180376 1 Kr dzz 21 -0.175391 1 Kr dyy + Vector 27 Occ=0.000000D+00 E= 5.624923D-01 - MO Center= -1.2D-16, 1.5D-17, -2.3D-16, r^2= 1.2D+00 + MO Center= -7.2D-17, -6.5D-18, -7.4D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.957026 1 Kr dxy 29 0.794830 1 Kr dzz - 24 -0.672461 1 Kr dxx 19 -0.211161 1 Kr dxy - 23 -0.175374 1 Kr dzz - + 26 1.743070 1 Kr dxz 20 -0.384596 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.848139D+00 - MO Center= -2.0D-16, -4.8D-17, 6.9D-17, r^2= 1.7D+00 + MO Center= 7.8D-17, 1.3D-16, 2.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.023711 1 Kr s 24 -1.970913 1 Kr dxx 27 -1.970913 1 Kr dyy 29 -1.970913 1 Kr dzz 3 -0.944429 1 Kr s 4 -0.523083 1 Kr s 2 -0.164390 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.691740D+00 + MO Center= -3.1D-16, -3.5D-17, 2.3D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.887070 1 Kr pz 9 -0.631571 1 Kr px + 8 -0.366359 1 Kr pz 6 0.260838 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.691740D+00 + MO Center= 5.1D-17, 3.3D-18, 6.1D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.839501 1 Kr py 9 -0.544565 1 Kr px + 11 -0.432036 1 Kr pz 7 -0.346713 1 Kr py + 6 0.224905 1 Kr px 8 0.178430 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.504259D+00 + MO Center= 4.8D-17, 5.0D-17, -2.8D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.845187 1 Kr dxx 21 -0.844337 1 Kr dyy + 20 -0.293463 1 Kr dxz 19 0.153713 1 Kr dxy + + Vector 11 Occ=1.000000D+00 E=-3.504259D+00 + MO Center= 2.8D-17, -4.0D-17, -6.4D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.993460 1 Kr dzz 18 -0.498356 1 Kr dxx + 21 -0.495104 1 Kr dyy + + Vector 12 Occ=1.000000D+00 E=-3.504259D+00 + MO Center= -3.0D-17, -1.8D-17, -2.3D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.323158 1 Kr dxz 22 1.083079 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.504259D+00 + MO Center= -5.3D-18, -5.2D-18, -6.4D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.337842 1 Kr dyz 20 -1.059547 1 Kr dxz + + Vector 14 Occ=1.000000D+00 E=-3.504259D+00 + MO Center= 1.3D-17, -1.5D-17, 1.7D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.712093 1 Kr dxy + + Vector 15 Occ=1.000000D+00 E=-9.935588D-01 + MO Center= 5.8D-16, -7.7D-17, 3.1D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.665353 1 Kr s 3 0.492291 1 Kr s + 5 -0.466754 1 Kr s 2 0.174391 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-4.489836D-01 + MO Center= 2.4D-18, 3.4D-17, -4.4D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.644620 1 Kr py 12 0.449504 1 Kr px + 14 0.400610 1 Kr pz 10 0.301372 1 Kr py + 9 0.210152 1 Kr px 16 0.197392 1 Kr py + 11 0.187293 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-4.489836D-01 + MO Center= 1.3D-15, -1.8D-15, 1.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.730475 1 Kr px 13 -0.493818 1 Kr py + 9 0.341511 1 Kr px 10 -0.230869 1 Kr py + 15 0.223682 1 Kr px 16 -0.151214 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-4.489836D-01 + MO Center= -2.5D-16, 3.5D-17, 1.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.785469 1 Kr pz 11 0.367222 1 Kr pz + 13 -0.344508 1 Kr py 17 0.240522 1 Kr pz + 12 -0.205982 1 Kr px 10 -0.161064 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.234098D-01 + MO Center= 1.9D-14, -4.0D-14, -4.4D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.150986 1 Kr py 13 -1.001846 1 Kr py + 15 -0.523715 1 Kr px 12 0.455854 1 Kr px + 10 -0.330355 1 Kr py 9 0.150316 1 Kr px + + Vector 20 Occ=0.000000D+00 E= 3.234098D-01 + MO Center= -3.8D-14, -1.7D-14, -1.4D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.158366 1 Kr px 12 -1.008270 1 Kr px + 16 0.522562 1 Kr py 13 -0.454851 1 Kr py + 9 -0.332473 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.234098D-01 + MO Center= 5.0D-16, -3.4D-15, 2.9D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.263921 1 Kr pz 14 -1.100147 1 Kr pz + 11 -0.362769 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 3.282116D-01 + MO Center= 2.0D-14, 5.9D-14, -2.5D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.552461 1 Kr s 4 1.904854 1 Kr s + 24 -0.711550 1 Kr dxx 27 -0.711550 1 Kr dyy + 29 -0.711550 1 Kr dzz 3 -0.314089 1 Kr s + 2 0.194855 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.624923D-01 + MO Center= -1.1D-15, 1.3D-15, 4.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.166286 1 Kr dyz 25 -0.983775 1 Kr dxy + 24 0.453864 1 Kr dxx 27 -0.406178 1 Kr dyy + 22 -0.257333 1 Kr dyz 19 0.217063 1 Kr dxy + 26 -0.204476 1 Kr dxz + + Vector 24 Occ=0.000000D+00 E= 5.624923D-01 + MO Center= -1.5D-15, -7.6D-16, -1.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.024207 1 Kr dyz 24 -0.821125 1 Kr dxx + 29 0.481610 1 Kr dzz 27 0.339515 1 Kr dyy + 22 -0.225984 1 Kr dyz 18 0.181176 1 Kr dxx + + Vector 25 Occ=0.000000D+00 E= 5.624923D-01 + MO Center= 3.8D-16, 1.3D-15, -1.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.861659 1 Kr dxy 27 -0.838614 1 Kr dyy + 29 0.673826 1 Kr dzz 19 -0.190119 1 Kr dxy + 21 0.185034 1 Kr dyy 24 0.164787 1 Kr dxx + + Vector 26 Occ=0.000000D+00 E= 5.624923D-01 + MO Center= 6.3D-17, 3.2D-16, -4.3D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.174878 1 Kr dxy 28 0.816541 1 Kr dyz + 29 -0.591943 1 Kr dzz 24 0.360984 1 Kr dxx + 19 -0.259229 1 Kr dxy 27 0.230959 1 Kr dyy + 22 -0.180164 1 Kr dyz + + Vector 27 Occ=0.000000D+00 E= 5.624923D-01 + MO Center= -6.3D-16, -8.4D-17, 5.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.751733 1 Kr dxz 20 -0.386508 1 Kr dxz + 28 0.190237 1 Kr dyz + + Vector 28 Occ=0.000000D+00 E= 1.848139D+00 + MO Center= 1.3D-16, 1.0D-16, 1.8D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.023711 1 Kr s 24 -1.970913 1 Kr dxx + 27 -1.970913 1 Kr dyy 29 -1.970913 1 Kr dzz + 3 -0.944429 1 Kr s 4 -0.523083 1 Kr s + 2 -0.164390 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.6s wall: 5.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 9 8 10 + overlap 1.000 1.000 0.819 0.983 0.803 1.000 0.989 0.906 0.912 0.984 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 11 12 14 15 16 17 18 19 20 + overlap 0.835 0.988 0.843 0.924 1.000 0.930 0.999 0.929 0.890 0.950 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 26 25 27 28 29 + overlap 0.928 1.000 0.723 0.853 0.683 0.762 0.976 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.42E-4 2.43E-4 2.44E-4 4.89E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.22E-2 6.30E-2 6.45E-2 6.45E-2 6.45E-2 6.45E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.53 0.54 0.54 0.54 0.54 0.54 0.11 0.0 0.0 0.0 +dft:xcrho 35 51 80 0.18 0.19 0.19 0.18 0.19 0.20 2.44E-3 0.0 0.0 0.0 +dft:tabcd 35 51 80 0.12 0.12 0.12 0.12 0.12 0.12 1.53E-3 0.0 0.0 0.0 +dft:ebf 35 51 80 2.80E-2 3.25E-2 3.80E-2 3.43E-2 3.57E-2 3.78E-2 4.72E-4 0.0 0.0 0.0 +dft:excf 35 51 80 4.30E-2 4.50E-2 4.70E-2 4.08E-2 4.28E-2 4.49E-2 5.62E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 1.48E-3 1.48E-3 1.49E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.65E-5 3.93E-5 4.17E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.50E-3 3.00E-3 1.22E-3 1.22E-3 1.23E-3 1.23E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 4.25E-3 5.00E-3 4.05E-3 4.05E-3 4.05E-3 8.10E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.53 0.54 0.54 0.54 0.54 0.54 0.11 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 4.25E-3 5.00E-3 3.06E-3 3.14E-3 3.17E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.75E-3 8.00E-3 7.58E-3 7.60E-3 7.60E-3 7.60E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.61 0.62 0.62 0.63 0.63 0.63 0.63 0.0 0.0 0.0 +dft:total 1 1 1 0.63 0.63 0.63 0.64 0.64 0.64 0.64 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.30D+02 + with a timing overhead of 1.65D-04s + + + Task times cpu: 0.6s wall: 0.7s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 T T T T T 1.000000 1.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -34893,12 +61791,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M11-L Method XC Functional + M11-L gradient correction 1.000 + M11-L Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -34910,7 +61809,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -34925,7 +61824,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -34934,17 +61833,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M11-L (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -34953,223 +61847,529 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 59.8 + Time prior to 1st pass: 59.8 - Time after variat. SCF: 598.3 - Time prior to 1st pass: 598.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.0282222594 -2.75D+03 2.67D-02 1.69D+01 599.2 - d= 0,ls=0.0,diis 2 -2753.0567062573 -2.85D-02 2.90D-03 2.20D-03 600.1 - d= 0,ls=0.0,diis 3 -2753.0568402612 -1.34D-04 1.16D-03 6.80D-04 601.0 - d= 0,ls=0.0,diis 4 -2753.0569240687 -8.38D-05 5.50D-05 1.48D-06 601.9 - d= 0,ls=0.0,diis 5 -2753.0569242625 -1.94D-07 1.26D-06 6.46D-10 602.8 + d= 0,ls=0.0,diis 1 -2753.0282208078 -2.75D+03 1.33D-02 4.23D+00 59.9 + 1.33D-02 4.23D+00 + d= 0,ls=0.0,diis 2 -2753.0567048910 -2.85D-02 1.45D-03 5.50D-04 60.0 + 1.45D-03 5.50D-04 + d= 0,ls=0.0,diis 3 -2753.0568402920 -1.35D-04 5.82D-04 1.70D-04 60.1 + 5.82D-04 1.70D-04 + d= 0,ls=0.0,diis 4 -2753.0569240671 -8.38D-05 2.75D-05 3.69D-07 60.2 + 2.75D-05 3.69D-07 + d= 0,ls=0.0,diis 5 -2753.0569242612 -1.94D-07 6.46D-07 1.71D-10 60.3 + 6.46D-07 1.71D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.056924262527 - One electron energy = -3829.085225994705 - Coulomb energy = 1171.392975126088 - Exchange-Corr. energy = -95.364673393910 + Total DFT energy = -2753.056924261238 + One electron energy = -3829.085216075267 + Coulomb energy = 1171.392964797309 + Exchange-Corr. energy = -95.364672983280 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987733 - Total iterative time = 4.5s + Total iterative time = 0.6s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.598536D+00 - MO Center= -2.4D-17, -3.9D-18, 1.9D-16, r^2= 9.6D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.598536D+00 + MO Center= 4.4D-17, 9.1D-19, -1.3D-16, r^2= 9.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.859954 1 Kr px 11 -0.617557 1 Kr pz - 6 -0.353372 1 Kr px 10 -0.287467 1 Kr py - 8 0.253766 1 Kr pz - - Vector 9 Occ=2.000000D+00 E=-7.598536D+00 - MO Center= -6.7D-18, -1.1D-17, 1.8D-16, r^2= 9.6D-02 + 9 0.816456 1 Kr px 11 0.596280 1 Kr pz + 10 -0.425892 1 Kr py 6 -0.335498 1 Kr px + 8 -0.245023 1 Kr pz 7 0.175007 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.598536D+00 + MO Center= 2.5D-17, 1.2D-17, 3.6D-17, r^2= 9.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.839918 1 Kr py 11 -0.675514 1 Kr pz - 7 -0.345139 1 Kr py 8 0.277582 1 Kr pz - 9 -0.204336 1 Kr px - - Vector 10 Occ=2.000000D+00 E=-3.157882D+00 - MO Center= -2.7D-17, 1.1D-17, -6.0D-17, r^2= 1.1D-01 + 11 0.840446 1 Kr pz 9 -0.689869 1 Kr px + 8 -0.345356 1 Kr pz 6 0.283481 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.157882D+00 + MO Center= -5.9D-17, 4.7D-17, -2.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.694273 1 Kr dxz 19 -0.300262 1 Kr dxy - - Vector 11 Occ=2.000000D+00 E=-3.157882D+00 - MO Center= 2.4D-17, 1.0D-17, 1.4D-18, r^2= 1.1D-01 + 22 1.422100 1 Kr dyz 18 -0.486354 1 Kr dxx + 20 -0.475358 1 Kr dxz 21 0.270290 1 Kr dyy + 23 0.216065 1 Kr dzz + + Vector 11 Occ=1.000000D+00 E=-3.157882D+00 + MO Center= -8.3D-17, -6.5D-17, 6.5D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.692703 1 Kr dxy 20 0.298929 1 Kr dxz - - Vector 12 Occ=2.000000D+00 E=-3.157882D+00 - MO Center= -5.4D-18, -3.9D-17, 7.4D-17, r^2= 1.1D-01 + 18 0.854499 1 Kr dxx 22 0.806141 1 Kr dyz + 23 -0.473899 1 Kr dzz 21 -0.380601 1 Kr dyy + 19 0.259881 1 Kr dxy 20 -0.211373 1 Kr dxz + + Vector 12 Occ=1.000000D+00 E=-3.157882D+00 + MO Center= 1.0D-17, 3.1D-18, -5.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.718772 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.157882D+00 - MO Center= 2.2D-19, -2.5D-17, -1.1D-16, r^2= 1.1D-01 + 21 0.862686 1 Kr dyy 23 -0.807976 1 Kr dzz + 20 0.330545 1 Kr dxz 19 0.227818 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.157882D+00 + MO Center= -1.1D-16, -4.5D-17, 3.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.960931 1 Kr dzz 21 -0.698405 1 Kr dyy - 18 -0.262526 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.157882D+00 - MO Center= 1.2D-16, -3.1D-17, -1.6D-17, r^2= 1.1D-01 + 20 1.524694 1 Kr dxz 19 -0.549160 1 Kr dxy + 22 0.532920 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.157882D+00 + MO Center= -9.2D-17, -6.9D-18, 1.3D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.958058 1 Kr dxx 21 -0.706544 1 Kr dyy - 23 -0.251514 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-8.808912D-01 - MO Center= -3.7D-16, 1.2D-16, -4.0D-16, r^2= 8.2D-01 + 19 1.593700 1 Kr dxy 20 0.506652 1 Kr dxz + 23 0.230069 1 Kr dzz + + Vector 15 Occ=1.000000D+00 E=-8.808912D-01 + MO Center= 1.9D-15, -8.7D-16, -2.9D-15, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.687127 1 Kr s 3 0.443950 1 Kr s 5 -0.384226 1 Kr s 2 0.158960 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.667642D-01 - MO Center= 2.0D-15, 4.9D-16, 1.5D-15, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.667641D-01 + MO Center= 6.0D-16, -1.1D-15, -5.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.795090 1 Kr px 14 0.389486 1 Kr pz - 9 0.360655 1 Kr px 15 0.235145 1 Kr px - 11 0.176672 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-3.667642D-01 - MO Center= -1.3D-15, 8.8D-16, 9.6D-16, r^2= 1.2D+00 + 13 0.747309 1 Kr py 14 -0.348714 1 Kr pz + 10 0.338981 1 Kr py 12 -0.330495 1 Kr px + 16 0.221014 1 Kr py 11 -0.158177 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-3.667641D-01 + MO Center= 1.4D-15, 5.4D-16, 4.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.780355 1 Kr pz 12 -0.361632 1 Kr px - 11 0.353971 1 Kr pz 17 0.230787 1 Kr pz - 13 0.222636 1 Kr py 9 -0.164037 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-3.667642D-01 - MO Center= 6.6D-16, 5.7D-16, -7.9D-16, r^2= 1.2D+00 + 14 0.697015 1 Kr pz 13 0.459574 1 Kr py + 11 0.316168 1 Kr pz 12 0.303742 1 Kr px + 10 0.208464 1 Kr py 17 0.206140 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.667641D-01 + MO Center= -1.5D-15, -6.6D-16, 2.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.856913 1 Kr py 10 0.388698 1 Kr py - 16 0.253429 1 Kr py 14 -0.169248 1 Kr pz - 12 0.162336 1 Kr px - + 12 0.766689 1 Kr px 14 -0.426458 1 Kr pz + 9 0.347772 1 Kr px 15 0.226745 1 Kr px + 11 -0.193442 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 2.779467D-01 - MO Center= 6.6D-13, -4.5D-13, -1.5D-12, r^2= 3.6D+00 + MO Center= 1.2D-13, 3.8D-13, -2.7D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.116182 1 Kr pz 14 -0.965811 1 Kr pz - 15 -0.505999 1 Kr px 12 0.437832 1 Kr px - 16 0.344069 1 Kr py 11 -0.310439 1 Kr pz - 13 -0.297717 1 Kr py - + 16 1.013169 1 Kr py 13 -0.876676 1 Kr py + 17 -0.706347 1 Kr pz 14 0.611189 1 Kr pz + 15 0.307968 1 Kr px 10 -0.281788 1 Kr py + 12 -0.266479 1 Kr px 11 0.196453 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 2.779467D-01 - MO Center= -5.6D-13, 8.2D-14, -2.8D-13, r^2= 3.6D+00 + MO Center= -3.1D-13, -1.2D-12, -1.9D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.129428 1 Kr px 12 -0.977273 1 Kr px - 17 0.563152 1 Kr pz 14 -0.487285 1 Kr pz - 9 -0.314123 1 Kr px 16 -0.165926 1 Kr py - 11 -0.156627 1 Kr pz - + 17 1.058609 1 Kr pz 14 -0.915994 1 Kr pz + 16 0.684867 1 Kr py 13 -0.592602 1 Kr py + 11 -0.294426 1 Kr pz 10 -0.190479 1 Kr py + 15 0.174888 1 Kr px 12 -0.151327 1 Kr px + Vector 21 Occ=0.000000D+00 E= 2.779467D-01 - MO Center= -2.5D-14, -1.0D-13, 2.0D-14, r^2= 3.6D+00 + MO Center= 1.3D-12, -3.9D-13, 2.9D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.214235 1 Kr py 13 -1.050654 1 Kr py - 10 -0.337710 1 Kr py 15 0.297719 1 Kr px - 12 -0.257611 1 Kr px 17 -0.239329 1 Kr pz - 14 0.207087 1 Kr pz - + 15 1.222641 1 Kr px 12 -1.057928 1 Kr px + 16 -0.353168 1 Kr py 9 -0.340048 1 Kr px + 13 0.305590 1 Kr py + Vector 22 Occ=0.000000D+00 E= 2.786689D-01 - MO Center= -7.0D-14, 4.7D-13, 1.7D-12, r^2= 2.8D+00 + MO Center= -1.1D-12, 1.2D-12, 2.1D-12, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.589651 1 Kr s 4 1.888248 1 Kr s 24 -0.727345 1 Kr dxx 27 -0.727345 1 Kr dyy 29 -0.727345 1 Kr dzz 3 -0.327031 1 Kr s 2 0.182088 1 Kr s - - Vector 23 Occ=0.000000D+00 E= 4.609684D-01 - MO Center= 1.0D-16, 1.4D-16, 4.0D-16, r^2= 1.2D+00 + + Vector 23 Occ=0.000000D+00 E= 4.609685D-01 + MO Center= -9.4D-16, 8.2D-17, 3.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.693702 1 Kr dyz 25 0.418224 1 Kr dxy - 22 -0.380434 1 Kr dyz - - Vector 24 Occ=0.000000D+00 E= 4.609684D-01 - MO Center= 1.8D-16, -1.9D-16, -3.6D-17, r^2= 1.2D+00 + 26 1.747861 1 Kr dxz 20 -0.392599 1 Kr dxz + 28 -0.227001 1 Kr dyz + + Vector 24 Occ=0.000000D+00 E= 4.609685D-01 + MO Center= -7.6D-16, 1.7D-15, 9.2D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.703789 1 Kr dxz 20 -0.382700 1 Kr dxz - 25 0.271749 1 Kr dxy 27 0.189417 1 Kr dyy - 28 -0.176559 1 Kr dyz - - Vector 25 Occ=0.000000D+00 E= 4.609684D-01 - MO Center= -1.2D-15, -9.7D-16, 2.3D-16, r^2= 1.2D+00 + 27 -0.904207 1 Kr dyy 24 0.857782 1 Kr dxx + 21 0.203100 1 Kr dyy 18 -0.192672 1 Kr dxx + + Vector 25 Occ=0.000000D+00 E= 4.609685D-01 + MO Center= -1.9D-16, -1.6D-17, 7.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.601285 1 Kr dxy 26 -0.392588 1 Kr dxz - 19 -0.359675 1 Kr dxy 27 0.320334 1 Kr dyy - 28 -0.295255 1 Kr dyz 24 -0.184528 1 Kr dxx - - Vector 26 Occ=0.000000D+00 E= 4.609684D-01 - MO Center= 3.0D-16, -2.2D-17, 1.7D-16, r^2= 1.2D+00 + 29 1.015851 1 Kr dzz 24 -0.549579 1 Kr dxx + 27 -0.466272 1 Kr dyy 23 -0.228177 1 Kr dzz + + Vector 26 Occ=0.000000D+00 E= 4.609685D-01 + MO Center= 1.3D-16, -3.5D-16, 5.2D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.986843 1 Kr dxx 29 -0.673913 1 Kr dzz - 27 -0.312931 1 Kr dyy 25 0.241954 1 Kr dxy - 18 -0.221662 1 Kr dxx 23 0.151372 1 Kr dzz - - Vector 27 Occ=0.000000D+00 E= 4.609684D-01 - MO Center= -1.4D-16, 2.9D-16, 4.6D-16, r^2= 1.2D+00 + 25 1.510541 1 Kr dxy 28 0.885899 1 Kr dyz + 19 -0.339293 1 Kr dxy 22 -0.198988 1 Kr dyz + 26 0.188200 1 Kr dxz + + Vector 27 Occ=0.000000D+00 E= 4.609685D-01 + MO Center= -8.3D-16, -6.6D-17, 1.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.887572 1 Kr dyy 29 -0.738851 1 Kr dzz - 25 -0.494181 1 Kr dxy 28 0.355212 1 Kr dyz - 21 -0.199364 1 Kr dyy 26 -0.183393 1 Kr dxz - 23 0.165958 1 Kr dzz - + 28 1.506894 1 Kr dyz 25 -0.905520 1 Kr dxy + 22 -0.338474 1 Kr dyz 19 0.203395 1 Kr dxy + 26 0.151256 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.757715D+00 - MO Center= -3.1D-17, 2.4D-16, 1.3D-16, r^2= 1.7D+00 + MO Center= 2.3D-17, 3.3D-16, 4.0D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.005501 1 Kr s 24 -1.968361 1 Kr dxx 27 -1.968361 1 Kr dyy 29 -1.968361 1 Kr dzz 3 -0.892461 1 Kr s 4 -0.548711 1 Kr s 2 -0.153724 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.598536D+00 + MO Center= 1.3D-17, -5.3D-17, -1.0D-16, r^2= 9.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.939281 1 Kr px 10 0.494142 1 Kr py + 6 -0.385969 1 Kr px 11 0.277686 1 Kr pz + 7 -0.203053 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.598536D+00 + MO Center= 5.2D-17, -1.2D-17, 7.8D-18, r^2= 9.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.047079 1 Kr pz 8 -0.430265 1 Kr pz + 10 -0.286131 1 Kr py 9 -0.159026 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.157882D+00 + MO Center= -9.9D-18, 6.3D-17, 7.8D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.950361 1 Kr dxx 23 -0.658169 1 Kr dzz + 21 -0.292192 1 Kr dyy 19 -0.277762 1 Kr dxy + + Vector 11 Occ=1.000000D+00 E=-3.157882D+00 + MO Center= -1.9D-17, 2.5D-17, -6.4D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.609306 1 Kr dyz 20 -0.409830 1 Kr dxz + 19 0.321487 1 Kr dxy 23 -0.177367 1 Kr dzz + + Vector 12 Occ=1.000000D+00 E=-3.157882D+00 + MO Center= -5.4D-17, -1.4D-17, 8.1D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.091643 1 Kr dxz 19 0.711961 1 Kr dxy + 21 0.571674 1 Kr dyy 23 -0.548923 1 Kr dzz + + Vector 13 Occ=1.000000D+00 E=-3.157882D+00 + MO Center= 7.0D-17, 4.5D-17, 8.5D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.176523 1 Kr dxz 21 -0.656807 1 Kr dyy + 22 0.487545 1 Kr dyz 23 0.434456 1 Kr dzz + 18 0.222350 1 Kr dxx + + Vector 14 Occ=1.000000D+00 E=-3.157882D+00 + MO Center= 3.0D-17, -1.2D-16, 1.9D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.507875 1 Kr dxy 20 -0.443323 1 Kr dxz + 21 -0.357072 1 Kr dyy 22 -0.329485 1 Kr dyz + 23 0.179953 1 Kr dzz 18 0.177119 1 Kr dxx + + Vector 15 Occ=1.000000D+00 E=-8.808912D-01 + MO Center= 8.4D-16, -1.2D-15, -2.2D-15, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.687127 1 Kr s 3 0.443950 1 Kr s + 5 -0.384226 1 Kr s 2 0.158960 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.667641D-01 + MO Center= -1.6D-15, 2.0D-15, -1.4D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.774632 1 Kr px 9 0.351375 1 Kr px + 13 -0.311695 1 Kr py 14 -0.303462 1 Kr pz + 15 0.229094 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.667641D-01 + MO Center= 8.1D-16, 3.6D-16, -2.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.709683 1 Kr py 12 0.416681 1 Kr px + 14 0.334703 1 Kr pz 10 0.321914 1 Kr py + 16 0.209886 1 Kr py 9 0.189007 1 Kr px + 11 0.151822 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.667641D-01 + MO Center= 2.5D-15, -1.7D-15, -3.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.764973 1 Kr pz 13 -0.434160 1 Kr py + 11 0.346993 1 Kr pz 17 0.226238 1 Kr pz + 10 -0.196936 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.779467D-01 + MO Center= -3.8D-13, -1.9D-12, -9.1D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.134168 1 Kr py 13 -0.981374 1 Kr py + 17 0.533950 1 Kr pz 14 -0.462017 1 Kr pz + 10 -0.315441 1 Kr py 15 0.220998 1 Kr px + 12 -0.191226 1 Kr px + + Vector 20 Occ=0.000000D+00 E= 2.779467D-01 + MO Center= -2.4D-14, 1.9D-13, -4.0D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.144681 1 Kr pz 14 -0.990471 1 Kr pz + 16 -0.552422 1 Kr py 13 0.478000 1 Kr py + 11 -0.318365 1 Kr pz 10 0.153643 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 2.779467D-01 + MO Center= 1.8D-12, -2.4D-13, -2.3D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.251649 1 Kr px 12 -1.083028 1 Kr px + 9 -0.348116 1 Kr px 16 -0.169627 1 Kr py + 17 -0.157743 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 2.786689D-01 + MO Center= -1.4D-12, 2.0D-12, 1.5D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.589651 1 Kr s 4 1.888248 1 Kr s + 24 -0.727345 1 Kr dxx 27 -0.727345 1 Kr dyy + 29 -0.727345 1 Kr dzz 3 -0.327031 1 Kr s + 2 0.182088 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.609685D-01 + MO Center= 1.1D-15, -2.1D-15, 9.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.358800 1 Kr dyz 29 -0.559781 1 Kr dzz + 25 -0.502020 1 Kr dxy 24 0.381191 1 Kr dxx + 22 -0.305209 1 Kr dyz 26 -0.190150 1 Kr dxz + 27 0.178590 1 Kr dyy + + Vector 24 Occ=0.000000D+00 E= 4.609685D-01 + MO Center= 3.7D-16, 1.0D-15, 2.4D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.035465 1 Kr dyz 29 0.806622 1 Kr dzz + 24 -0.536162 1 Kr dxx 27 -0.270460 1 Kr dyy + 22 -0.232583 1 Kr dyz 23 -0.181181 1 Kr dzz + + Vector 25 Occ=0.000000D+00 E= 4.609685D-01 + MO Center= -1.3D-15, -2.1D-16, 2.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.950835 1 Kr dyy 24 -0.777292 1 Kr dxx + 21 -0.213574 1 Kr dyy 25 -0.194862 1 Kr dxy + 18 0.174593 1 Kr dxx 29 -0.173543 1 Kr dzz + + Vector 26 Occ=0.000000D+00 E= 4.609685D-01 + MO Center= 3.4D-16, -1.1D-15, -4.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.660729 1 Kr dxy 28 0.404884 1 Kr dyz + 19 -0.373028 1 Kr dxy 26 0.214965 1 Kr dxz + 29 -0.208782 1 Kr dzz 27 0.168997 1 Kr dyy + + Vector 27 Occ=0.000000D+00 E= 4.609685D-01 + MO Center= -1.6D-15, -2.4D-16, 4.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.736250 1 Kr dxz 20 -0.389991 1 Kr dxz + 25 -0.255415 1 Kr dxy 28 0.180105 1 Kr dyz + + Vector 28 Occ=0.000000D+00 E= 1.757715D+00 + MO Center= -2.4D-16, 6.3D-16, 2.4D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.005501 1 Kr s 24 -1.968361 1 Kr dxx + 27 -1.968361 1 Kr dyy 29 -1.968361 1 Kr dzz + 3 -0.892461 1 Kr s 4 -0.548711 1 Kr s + 2 -0.153724 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.2s wall: 5.2s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 7 9 11 + overlap 1.000 1.000 0.969 0.959 0.930 1.000 0.721 0.615 0.857 0.817 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 13 14 15 18 17 16 20 19 + overlap 0.782 0.810 0.783 0.764 1.000 0.801 0.869 0.861 0.831 0.852 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 27 25 24 26 23 28 29 + overlap 0.979 1.000 0.968 0.982 0.766 0.919 0.779 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.40E-4 2.42E-4 2.42E-4 4.85E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.40E-2 6.05E-2 6.40E-2 6.40E-2 6.40E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.54 0.55 0.55 0.55 0.55 0.55 0.11 0.0 0.0 0.0 +dft:xcrho 35 50 70 0.19 0.19 0.20 0.18 0.19 0.20 2.80E-3 0.0 0.0 0.0 +dft:tabcd 35 50 70 0.11 0.12 0.12 0.12 0.12 0.12 1.75E-3 0.0 0.0 0.0 +dft:ebf 35 50 70 3.20E-2 3.47E-2 3.80E-2 3.49E-2 3.58E-2 3.64E-2 5.20E-4 0.0 0.0 0.0 +dft:excf 35 50 70 4.40E-2 4.82E-2 5.50E-2 4.72E-2 5.03E-2 5.41E-2 7.74E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 1.50E-3 1.50E-3 1.50E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.93E-5 4.32E-5 8.63E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.25E-3 3.00E-3 1.26E-3 1.26E-3 1.26E-3 1.26E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 4.00E-3 5.00E-3 4.06E-3 4.06E-3 4.06E-3 8.12E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.54 0.55 0.55 0.55 0.55 0.55 0.11 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 5.00E-3 6.00E-3 3.10E-3 3.18E-3 3.21E-3 4.23E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.00E-3 8.00E-3 7.92E-3 7.93E-3 7.94E-3 7.94E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.61 0.62 0.63 0.63 0.63 0.63 0.63 0.0 0.0 0.0 +dft:total 1 1 1 0.63 0.64 0.64 0.65 0.65 0.65 0.65 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.63D-04s + + + Task times cpu: 0.6s wall: 0.7s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 T T T T T 1.000000 1.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -35188,19 +62388,21 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M11 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + M11 gradient correction 1.000 + M11 Correlation Potential 1.000 + Range-Separation Parameters --------------------------- Alpha : 0.43 Beta : 0.57 Gamma : 0.25 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -35212,7 +62414,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -35227,7 +62429,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -35236,25 +62438,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -35263,215 +62452,525 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 60.4 + Time prior to 1st pass: 60.4 - Time after variat. SCF: 603.0 - Time prior to 1st pass: 603.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12799390 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2752.9413709756 -2.75D+03 1.00D-02 1.29D+00 603.7 - d= 0,ls=0.0,diis 2 -2752.9492965287 -7.93D-03 1.05D-03 3.46D-04 604.4 - d= 0,ls=0.0,diis 3 -2752.9493166132 -2.01D-05 1.34D-04 4.23D-06 605.2 - d= 0,ls=0.0,diis 4 -2752.9493169550 -3.42D-07 2.12D-05 2.12D-07 605.9 - d= 0,ls=0.0,diis 5 -2752.9493169783 -2.33D-08 3.63D-06 8.83D-09 606.6 + d= 0,ls=0.0,diis 1 -2752.9413705534 -2.75D+03 5.02D-03 3.23D-01 60.6 + 5.02D-03 3.23D-01 + d= 0,ls=0.0,diis 2 -2752.9492961492 -7.93D-03 5.22D-04 8.64D-05 60.7 + 5.22D-04 8.64D-05 + d= 0,ls=0.0,diis 3 -2752.9493170356 -2.09D-05 6.68D-05 1.06D-06 60.8 + 6.68D-05 1.06D-06 + d= 0,ls=0.0,diis 4 -2752.9493173773 -3.42D-07 1.06D-05 5.29D-08 60.9 + 1.06D-05 5.29D-08 + d= 0,ls=0.0,diis 5 -2752.9493174006 -2.32D-08 1.82D-06 2.21D-09 61.1 + 1.82D-06 2.21D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2752.949316978338 - One electron energy = -3827.498898275619 - Coulomb energy = 1169.615041811014 - Exchange-Corr. energy = -95.065460513734 + Total DFT energy = -2752.949317400561 + One electron energy = -3827.498896133898 + Coulomb energy = 1169.615039581046 + Exchange-Corr. energy = -95.065460847709 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987452 - Total iterative time = 3.6s + Total iterative time = 0.7s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.588170D+00 - MO Center= 3.3D-17, 7.7D-18, 1.6D-16, r^2= 9.8D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.588170D+00 + MO Center= 4.9D-17, -3.4D-17, -1.6D-16, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.955993 1 Kr py 7 -0.394884 1 Kr py - 9 0.394902 1 Kr px 11 -0.340374 1 Kr pz - 6 -0.163119 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-7.588170D+00 - MO Center= -2.0D-16, 7.8D-17, -9.0D-17, r^2= 9.8D-02 + 11 0.940932 1 Kr pz 10 -0.548056 1 Kr py + 8 -0.388663 1 Kr pz 7 0.226381 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.588170D+00 + MO Center= -8.8D-17, 1.7D-16, 1.3D-16, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.014554 1 Kr px 6 -0.419074 1 Kr px - 10 -0.379631 1 Kr py 7 0.156811 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.453930D+00 - MO Center= -5.8D-18, -1.0D-16, -7.8D-18, r^2= 1.1D-01 + 9 0.778315 1 Kr px 10 0.658863 1 Kr py + 11 0.381903 1 Kr pz 6 -0.321492 1 Kr px + 7 -0.272151 1 Kr py 8 -0.157750 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.453930D+00 + MO Center= 5.5D-17, -2.0D-17, -8.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.555965 1 Kr dxy 22 0.700407 1 Kr dyz - 20 0.225965 1 Kr dxz - - Vector 11 Occ=2.000000D+00 E=-3.453930D+00 - MO Center= 6.8D-17, 7.8D-18, -4.8D-17, r^2= 1.1D-01 + 18 0.892113 1 Kr dxx 23 -0.703352 1 Kr dzz + 19 0.431117 1 Kr dxy 22 -0.353090 1 Kr dyz + 21 -0.188761 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.453930D+00 + MO Center= -2.7D-17, -1.1D-17, 2.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.695177 1 Kr dxz 19 -0.283989 1 Kr dxy - - Vector 12 Occ=2.000000D+00 E=-3.453930D+00 - MO Center= 2.8D-19, -6.8D-17, 6.1D-17, r^2= 1.1D-01 + 19 1.184130 1 Kr dxy 20 0.861977 1 Kr dxz + 22 -0.548514 1 Kr dyz 23 0.407027 1 Kr dzz + 21 -0.274030 1 Kr dyy + + Vector 12 Occ=1.000000D+00 E=-3.453930D+00 + MO Center= -5.1D-17, -5.6D-17, -2.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.569436 1 Kr dyz 19 -0.677798 1 Kr dxy - 20 -0.193355 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.453930D+00 - MO Center= -6.5D-18, 1.3D-17, 7.3D-17, r^2= 1.1D-01 + 20 1.258484 1 Kr dxz 22 0.820067 1 Kr dyz + 21 0.438303 1 Kr dyy 23 -0.396177 1 Kr dzz + + Vector 13 Occ=1.000000D+00 E=-3.453930D+00 + MO Center= -6.1D-17, -6.9D-18, -8.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.887211 1 Kr dzz 21 0.830443 1 Kr dyy - - Vector 14 Occ=2.000000D+00 E=-3.453930D+00 - MO Center= 1.5D-17, 4.8D-17, 3.0D-17, r^2= 1.1D-01 + 19 1.148987 1 Kr dxy 22 0.940358 1 Kr dyz + 20 -0.778128 1 Kr dxz 21 0.225513 1 Kr dyy + + Vector 14 Occ=1.000000D+00 E=-3.453930D+00 + MO Center= 3.1D-17, 7.7D-17, -3.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.991918 1 Kr dxx 21 -0.544468 1 Kr dyy - 23 -0.447450 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-1.031207D+00 - MO Center= 3.9D-16, 3.1D-16, 2.5D-16, r^2= 8.4D-01 + 22 0.990261 1 Kr dyz 21 -0.796214 1 Kr dyy + 23 0.399831 1 Kr dzz 18 0.396383 1 Kr dxx + 19 -0.223107 1 Kr dxy 20 0.175106 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-1.031207D+00 + MO Center= 2.0D-16, -1.0D-16, 5.0D-16, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650420 1 Kr s 3 0.509875 1 Kr s 5 -0.509091 1 Kr s 2 0.172839 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-4.884509D-01 - MO Center= -2.4D-16, -9.1D-16, -2.2D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-4.884508D-01 + MO Center= 3.4D-16, -1.4D-15, 1.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.876704 1 Kr pz 11 0.411072 1 Kr pz - 17 0.263146 1 Kr pz - - Vector 17 Occ=2.000000D+00 E=-4.884509D-01 - MO Center= -6.8D-16, 6.1D-16, -4.9D-16, r^2= 1.2D+00 + 14 0.862907 1 Kr pz 11 0.404603 1 Kr pz + 17 0.259005 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-4.884508D-01 + MO Center= 1.1D-15, -4.4D-16, -5.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.866056 1 Kr px 9 0.406079 1 Kr px - 15 0.259950 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-4.884509D-01 - MO Center= -2.7D-16, -5.7D-16, 3.3D-17, r^2= 1.2D+00 + 13 0.860692 1 Kr py 10 0.403564 1 Kr py + 16 0.258340 1 Kr py 14 -0.156142 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-4.884508D-01 + MO Center= 3.8D-17, -6.1D-16, 1.1D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.871178 1 Kr py 10 0.408481 1 Kr py - 16 0.261487 1 Kr py 12 -0.152341 1 Kr px - - Vector 19 Occ=0.000000D+00 E= 3.880477D-01 - MO Center= 3.5D-15, -1.5D-15, 2.1D-14, r^2= 3.6D+00 + 12 0.861795 1 Kr px 9 0.404081 1 Kr px + 15 0.258671 1 Kr px 13 0.162168 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.880478D-01 + MO Center= 1.4D-15, -3.5D-15, 2.7D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.248177 1 Kr pz 14 -1.082788 1 Kr pz - 11 -0.357755 1 Kr pz 15 0.225592 1 Kr px - 12 -0.195700 1 Kr px - - Vector 20 Occ=0.000000D+00 E= 3.880477D-01 - MO Center= 9.2D-15, -1.3D-15, -1.7D-15, r^2= 3.6D+00 + 16 1.206008 1 Kr py 13 -1.046207 1 Kr py + 15 -0.366173 1 Kr px 10 -0.345668 1 Kr py + 12 0.317653 1 Kr px 17 -0.173694 1 Kr pz + 14 0.150679 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.880478D-01 + MO Center= -6.9D-15, 6.4D-15, 5.8D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.240000 1 Kr px 12 -1.075695 1 Kr px - 9 -0.355411 1 Kr px 17 -0.236717 1 Kr pz - 14 0.205351 1 Kr pz 16 -0.158339 1 Kr py - - Vector 21 Occ=0.000000D+00 E= 3.880477D-01 - MO Center= 8.4D-15, 5.9D-14, 3.3D-15, r^2= 3.6D+00 + 17 1.256171 1 Kr pz 14 -1.089723 1 Kr pz + 11 -0.360046 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 3.880478D-01 + MO Center= 2.1D-14, 6.7D-15, 1.7D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.258478 1 Kr py 13 -1.091724 1 Kr py - 10 -0.360707 1 Kr py 15 0.173823 1 Kr px - 12 -0.150791 1 Kr px - + 15 1.209232 1 Kr px 12 -1.049003 1 Kr px + 16 0.381960 1 Kr py 9 -0.346592 1 Kr px + 13 -0.331349 1 Kr py + Vector 22 Occ=0.000000D+00 E= 3.933545D-01 - MO Center= -2.1D-14, -5.7D-14, -2.2D-14, r^2= 2.7D+00 + MO Center= -1.5D-14, -9.8D-15, -6.0D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.459596 1 Kr s 4 1.919285 1 Kr s 24 -0.668294 1 Kr dxx 27 -0.668294 1 Kr dyy 29 -0.668294 1 Kr dzz 3 -0.281938 1 Kr s 2 0.199136 1 Kr s - - Vector 23 Occ=0.000000D+00 E= 6.157532D-01 - MO Center= -3.9D-16, -2.7D-16, -2.1D-16, r^2= 1.2D+00 + + Vector 23 Occ=0.000000D+00 E= 6.157533D-01 + MO Center= 4.3D-16, 1.1D-15, -3.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.453864 1 Kr dxy 26 0.922449 1 Kr dxz - 19 -0.324835 1 Kr dxy 20 -0.206102 1 Kr dxz - 24 0.190554 1 Kr dxx 28 0.174614 1 Kr dyz - - Vector 24 Occ=0.000000D+00 E= 6.157532D-01 - MO Center= 2.2D-16, 7.0D-16, 5.9D-17, r^2= 1.2D+00 + 27 0.974920 1 Kr dyy 24 -0.708145 1 Kr dxx + 29 -0.266775 1 Kr dzz 25 -0.252832 1 Kr dxy + 21 -0.217825 1 Kr dyy 18 0.158220 1 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 6.157533D-01 + MO Center= -6.9D-16, 1.3D-16, -1.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.706807 1 Kr dyz 22 -0.381349 1 Kr dyz - 25 -0.374127 1 Kr dxy 26 0.225964 1 Kr dxz - - Vector 25 Occ=0.000000D+00 E= 6.157532D-01 - MO Center= 4.6D-16, -2.4D-16, 1.8D-17, r^2= 1.2D+00 + 29 0.983561 1 Kr dzz 24 -0.719715 1 Kr dxx + 27 -0.263847 1 Kr dyy 23 -0.219756 1 Kr dzz + 18 0.160805 1 Kr dxx + + Vector 25 Occ=0.000000D+00 E= 6.157533D-01 + MO Center= -1.7D-15, 1.6D-15, 3.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.040202 1 Kr dxz 25 -0.858778 1 Kr dxy - 29 -0.555121 1 Kr dzz 24 0.511348 1 Kr dxx - 28 -0.391442 1 Kr dyz 20 -0.232411 1 Kr dxz - 19 0.191876 1 Kr dxy - - Vector 26 Occ=0.000000D+00 E= 6.157532D-01 - MO Center= 7.7D-17, -7.2D-17, 3.6D-16, r^2= 1.2D+00 + 25 1.677608 1 Kr dxy 28 -0.441205 1 Kr dyz + 19 -0.374826 1 Kr dxy 26 -0.177561 1 Kr dxz + + Vector 26 Occ=0.000000D+00 E= 6.157533D-01 + MO Center= 6.2D-17, -2.4D-16, 2.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.060823 1 Kr dxz 29 0.717761 1 Kr dzz - 24 -0.635651 1 Kr dxx 25 -0.347289 1 Kr dxy - 20 -0.237018 1 Kr dxz 23 -0.160368 1 Kr dzz - - Vector 27 Occ=0.000000D+00 E= 6.157532D-01 - MO Center= 2.5D-17, -2.5D-16, 3.1D-17, r^2= 1.2D+00 + 28 1.585137 1 Kr dyz 26 0.609041 1 Kr dxz + 25 0.481923 1 Kr dxy 22 -0.354165 1 Kr dyz + + Vector 27 Occ=0.000000D+00 E= 6.157533D-01 + MO Center= -6.1D-17, 2.5D-17, -7.2D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.013982 1 Kr dyy 24 -0.577363 1 Kr dxx - 29 -0.436619 1 Kr dzz 21 -0.226553 1 Kr dyy - + 26 1.646833 1 Kr dxz 28 -0.635249 1 Kr dyz + 20 -0.367949 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.888822D+00 - MO Center= 1.3D-16, 2.1D-17, 2.9D-17, r^2= 1.8D+00 + MO Center= -4.0D-17, -7.9D-17, 6.1D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.101696 1 Kr s 24 -1.987696 1 Kr dxx 27 -1.987696 1 Kr dyy 29 -1.987696 1 Kr dzz 3 -0.936872 1 Kr s 4 -0.480915 1 Kr s 2 -0.161161 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.588170D+00 + MO Center= -1.3D-17, 9.1D-18, 8.8D-17, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.944316 1 Kr pz 10 -0.488130 1 Kr py + 8 -0.390061 1 Kr pz 9 -0.236053 1 Kr px + 7 0.201628 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.588170D+00 + MO Center= -4.2D-17, -6.1D-17, 3.9D-17, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.881308 1 Kr py 9 -0.555648 1 Kr px + 7 -0.364035 1 Kr py 11 0.316664 1 Kr pz + 6 0.229517 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.453930D+00 + MO Center= -1.3D-17, 5.1D-17, 3.7D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.549127 1 Kr dyz 19 0.383974 1 Kr dxy + 20 -0.351752 1 Kr dxz 23 0.310604 1 Kr dzz + 18 -0.180575 1 Kr dxx + + Vector 11 Occ=1.000000D+00 E=-3.453930D+00 + MO Center= 1.2D-16, 6.3D-18, -2.5D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.843685 1 Kr dxx 23 -0.723290 1 Kr dzz + 22 0.580946 1 Kr dyz 20 0.306115 1 Kr dxz + 19 -0.181213 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.453930D+00 + MO Center= 3.7D-17, -2.0D-17, -1.6D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.308101 1 Kr dxy 20 -0.929594 1 Kr dxz + 22 -0.399535 1 Kr dyz 18 0.260318 1 Kr dxx + 23 -0.208810 1 Kr dzz + + Vector 13 Occ=1.000000D+00 E=-3.453930D+00 + MO Center= 8.9D-17, 4.3D-17, -4.6D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.877811 1 Kr dyy 20 0.548142 1 Kr dxz + 19 0.539391 1 Kr dxy 23 -0.474296 1 Kr dzz + 18 -0.403515 1 Kr dxx 22 0.234252 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.453930D+00 + MO Center= 8.2D-18, 3.8D-18, 1.1D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.257339 1 Kr dxz 19 0.883513 1 Kr dxy + 21 -0.427832 1 Kr dyy 23 0.315380 1 Kr dzz + + Vector 15 Occ=1.000000D+00 E=-1.031207D+00 + MO Center= 1.9D-16, 1.1D-18, -9.7D-17, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.650420 1 Kr s 3 0.509875 1 Kr s + 5 -0.509091 1 Kr s 2 0.172839 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-4.884508D-01 + MO Center= -5.5D-16, 1.8D-16, -4.8D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.679038 1 Kr pz 12 0.543936 1 Kr px + 11 0.318390 1 Kr pz 9 0.255042 1 Kr px + 17 0.203816 1 Kr pz 13 0.166212 1 Kr py + 15 0.163264 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-4.884508D-01 + MO Center= 3.8D-16, 9.9D-16, 3.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.829451 1 Kr py 10 0.388916 1 Kr py + 12 -0.307743 1 Kr px 16 0.248963 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-4.884508D-01 + MO Center= 6.3D-16, 2.8D-16, -1.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.627705 1 Kr px 14 -0.567100 1 Kr pz + 9 0.294320 1 Kr px 11 -0.265904 1 Kr pz + 13 0.262622 1 Kr py 15 0.188408 1 Kr px + 17 -0.170217 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 3.880478D-01 + MO Center= 4.0D-15, -3.7D-15, -1.3D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.901061 1 Kr px 16 -0.857866 1 Kr py + 12 -0.781667 1 Kr px 13 0.744195 1 Kr py + 17 -0.266199 1 Kr pz 9 -0.258264 1 Kr px + 10 0.245883 1 Kr py 14 0.230926 1 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.880478D-01 + MO Center= -3.4D-15, -2.7D-15, 1.7D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.903517 1 Kr py 15 0.890038 1 Kr px + 13 -0.783797 1 Kr py 12 -0.772104 1 Kr px + 10 -0.258968 1 Kr py 9 -0.255104 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.880478D-01 + MO Center= 2.5D-15, -3.6D-15, 1.8D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.240019 1 Kr pz 14 -1.075712 1 Kr pz + 11 -0.355417 1 Kr pz 16 -0.257741 1 Kr py + 13 0.223589 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.933545D-01 + MO Center= -2.8D-15, 1.0D-14, -1.7D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.459596 1 Kr s 4 1.919285 1 Kr s + 24 -0.668294 1 Kr dxx 27 -0.668294 1 Kr dyy + 29 -0.668294 1 Kr dzz 3 -0.281938 1 Kr s + 2 0.199136 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.157533D-01 + MO Center= -2.9D-17, -1.1D-16, 7.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.930418 1 Kr dzz 27 -0.821933 1 Kr dyy + 23 -0.207882 1 Kr dzz 21 0.183643 1 Kr dyy + + Vector 24 Occ=0.000000D+00 E= 6.157533D-01 + MO Center= -8.4D-16, -6.9D-16, -6.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.011813 1 Kr dxx 27 -0.596956 1 Kr dyy + 29 -0.414857 1 Kr dzz 18 -0.226068 1 Kr dxx + + Vector 25 Occ=0.000000D+00 E= 6.157533D-01 + MO Center= 7.3D-16, -4.3D-16, -1.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.522681 1 Kr dyz 26 -0.740194 1 Kr dxz + 25 -0.481802 1 Kr dxy 22 -0.340210 1 Kr dyz + 20 0.165381 1 Kr dxz + + Vector 26 Occ=0.000000D+00 E= 6.157533D-01 + MO Center= -1.0D-15, -4.4D-16, -2.5D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.598694 1 Kr dxz 28 0.711294 1 Kr dyz + 20 -0.357194 1 Kr dxz 25 -0.224262 1 Kr dxy + 22 -0.158923 1 Kr dyz + + Vector 27 Occ=0.000000D+00 E= 6.157533D-01 + MO Center= -3.7D-16, 1.7D-16, -1.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.683059 1 Kr dxy 28 0.532004 1 Kr dyz + 19 -0.376043 1 Kr dxy + + Vector 28 Occ=0.000000D+00 E= 1.888822D+00 + MO Center= -3.4D-17, -8.4D-18, 4.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.101696 1 Kr s 24 -1.987696 1 Kr dxx + 27 -1.987696 1 Kr dyy 29 -1.987696 1 Kr dzz + 3 -0.936872 1 Kr s 4 -0.480915 1 Kr s + 2 -0.161161 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 3.8s wall: 3.8s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 9 8 7 11 + overlap 1.000 1.000 0.905 0.769 0.742 1.000 0.961 0.975 0.966 0.771 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 13 10 13 15 18 17 16 19 21 + overlap 0.894 0.683 0.707 0.638 1.000 0.699 0.956 0.740 0.814 0.930 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 24 23 27 26 25 28 29 + overlap 0.885 1.000 0.760 0.777 0.831 0.640 0.703 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.44E-4 2.45E-4 2.46E-4 4.92E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.22E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.65 0.65 0.66 0.66 0.66 0.66 0.13 0.0 0.0 0.0 +dft:xcrho 40 50 55 0.18 0.19 0.19 0.18 0.19 0.19 3.49E-3 0.0 0.0 0.0 +dft:tabcd 40 50 55 0.12 0.12 0.12 0.11 0.12 0.12 2.26E-3 0.0 0.0 0.0 +dft:ebf 40 50 55 3.40E-2 3.60E-2 3.80E-2 3.52E-2 3.62E-2 3.78E-2 6.87E-4 0.0 0.0 0.0 +dft:excf 40 50 55 5.00E-2 5.15E-2 5.30E-2 4.77E-2 5.03E-2 5.29E-2 9.61E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 1.50E-3 1.51E-3 1.51E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.98E-5 4.11E-5 4.36E-5 8.73E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.22E-3 1.22E-3 1.22E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 4.03E-3 4.03E-3 4.03E-3 8.06E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.65 0.65 0.66 0.66 0.66 0.66 0.13 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.50E-3 5.00E-3 3.05E-3 3.14E-3 3.17E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.25E-3 7.00E-3 7.72E-3 7.74E-3 7.74E-3 7.74E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.73 0.73 0.74 0.74 0.74 0.74 0.74 0.0 0.0 0.0 +dft:total 1 1 1 0.74 0.75 0.75 0.76 0.76 0.76 0.76 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.30D-04s + + + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.038420 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F T T 0.000000 1.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -35489,12 +62988,15 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + S12g Method XC Functional + Slater Exchange Functional 1.038 local + S12g(GGA-part) Exchange Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -35506,7 +63008,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -35521,7 +63023,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -35530,23 +63032,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 S12g (M Swart, Chem.Phys.Lett. (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.84432515 C8 coefficient - 1.17755954 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -35555,213 +63046,522 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 61.2 + Time prior to 1st pass: 61.2 - Time after variat. SCF: 607.2 - Time prior to 1st pass: 607.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.4825436973 -2.75D+03 7.78D-03 4.08D-01 608.1 - d= 0,ls=0.0,diis 2 -2753.4852474974 -2.70D-03 2.35D-03 6.50D-04 609.0 - d= 0,ls=0.0,diis 3 -2753.4853028112 -5.53D-05 9.82D-04 3.56D-04 609.8 - d= 0,ls=0.0,diis 4 -2753.4853606877 -5.79D-05 3.62D-05 2.12D-06 610.7 - d= 0,ls=0.0,diis 5 -2753.4853608073 -1.20D-07 2.62D-07 3.33D-11 611.6 + d= 0,ls=0.0,diis 1 -2753.4825434507 -2.75D+03 3.89D-03 1.02D-01 61.3 + 3.89D-03 1.02D-01 + d= 0,ls=0.0,diis 2 -2753.4852472523 -2.70D-03 1.18D-03 1.62D-04 61.3 + 1.18D-03 1.62D-04 + d= 0,ls=0.0,diis 3 -2753.4853028134 -5.56D-05 4.91D-04 8.91D-05 61.4 + 4.91D-04 8.91D-05 + d= 0,ls=0.0,diis 4 -2753.4853606867 -5.79D-05 1.81D-05 5.31D-07 61.5 + 1.81D-05 5.31D-07 + d= 0,ls=0.0,diis 5 -2753.4853608064 -1.20D-07 1.31D-07 8.37D-12 61.6 + 1.31D-07 8.37D-12 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -2753.485360807307 - One electron energy = -3827.874462816961 - Coulomb energy = 1170.021428214249 - Exchange-Corr. energy = -95.632326204595 + Total DFT energy = -2753.485360806364 + One electron energy = -3827.874462744665 + Coulomb energy = 1170.021428142033 + Exchange-Corr. energy = -95.632326203732 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987172 - Total iterative time = 4.3s + Total iterative time = 0.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.183324D+00 - MO Center= -3.8D-17, 2.0D-16, 9.3D-17, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.183324D+00 + MO Center= -5.9D-17, 2.0D-16, 6.4D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.086463 1 Kr py 7 -0.447922 1 Kr py - - Vector 9 Occ=2.000000D+00 E=-7.183324D+00 - MO Center= 1.1D-16, 1.5D-17, -1.0D-16, r^2= 9.7D-02 + 9 0.693903 1 Kr px 11 -0.664127 1 Kr pz + 10 0.518275 1 Kr py 6 -0.286079 1 Kr px + 8 0.273803 1 Kr pz 7 -0.213672 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.183324D+00 + MO Center= 1.5D-16, -2.0D-16, 2.5D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.082019 1 Kr pz 8 -0.446090 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.124865D+00 - MO Center= -4.7D-18, -8.6D-17, -6.4D-18, r^2= 1.1D-01 + 10 -0.790926 1 Kr py 9 0.736491 1 Kr px + 7 0.326079 1 Kr py 6 -0.303637 1 Kr px + 11 0.152285 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.124865D+00 + MO Center= 9.5D-17, -3.9D-17, -1.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.717214 1 Kr dxy - - Vector 11 Occ=2.000000D+00 E=-3.124865D+00 - MO Center= -2.9D-17, -1.4D-18, -1.5D-17, r^2= 1.1D-01 + 18 0.992136 1 Kr dxx 21 -0.516560 1 Kr dyy + 23 -0.475577 1 Kr dzz + + Vector 11 Occ=1.000000D+00 E=-3.124865D+00 + MO Center= -5.5D-17, 1.6D-16, -8.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.708399 1 Kr dxz 22 0.175066 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.124865D+00 - MO Center= 3.9D-19, -1.1D-18, -1.2D-16, r^2= 1.1D-01 + 22 1.311331 1 Kr dyz 20 -0.552819 1 Kr dxz + 21 -0.433673 1 Kr dyy 23 0.435400 1 Kr dzz + 19 0.429060 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.124865D+00 + MO Center= 6.0D-18, -6.1D-17, -4.0D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.712732 1 Kr dyz 20 -0.175838 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.124865D+00 - MO Center= -6.9D-18, -6.6D-17, -2.4D-17, r^2= 1.1D-01 + 22 0.807002 1 Kr dyz 23 -0.748759 1 Kr dzz + 21 0.727376 1 Kr dyy 20 -0.359636 1 Kr dxz + + Vector 13 Occ=1.000000D+00 E=-3.124865D+00 + MO Center= -7.1D-17, 4.7D-17, 2.6D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.879253 1 Kr dyy 23 -0.841095 1 Kr dzz - - Vector 14 Occ=2.000000D+00 E=-3.124865D+00 - MO Center= 1.5D-16, 1.2D-17, 3.0D-17, r^2= 1.1D-01 + 19 1.650729 1 Kr dxy 22 -0.453281 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.124865D+00 + MO Center= -4.9D-17, -3.2D-17, -3.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.993319 1 Kr dxx 23 -0.529775 1 Kr dzz - 21 -0.463544 1 Kr dyy - - Vector 15 Occ=2.000000D+00 E=-8.167978D-01 - MO Center= -3.5D-16, 1.6D-16, -5.6D-17, r^2= 8.2D-01 + 20 1.588236 1 Kr dxz 22 0.622518 1 Kr dyz + 19 0.216728 1 Kr dxy + + Vector 15 Occ=1.000000D+00 E=-8.167978D-01 + MO Center= -1.5D-16, 3.2D-16, -3.0D-16, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.678754 1 Kr s 3 0.467552 1 Kr s 5 -0.427274 1 Kr s 2 0.173618 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.431867D-01 - MO Center= -3.8D-16, -2.6D-16, -3.2D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.431867D-01 + MO Center= -1.8D-16, 9.1D-17, -1.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.876414 1 Kr px 9 0.407379 1 Kr px - 15 0.266748 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-3.431867D-01 - MO Center= -1.5D-16, -7.5D-16, 1.6D-16, r^2= 1.2D+00 + 14 0.871398 1 Kr pz 11 0.405047 1 Kr pz + 17 0.265222 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-3.431867D-01 + MO Center= -2.3D-16, -9.5D-18, -1.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.880754 1 Kr py 10 0.409396 1 Kr py - 16 0.268069 1 Kr py - - Vector 18 Occ=2.000000D+00 E=-3.431867D-01 - MO Center= 5.9D-17, 6.1D-16, -1.7D-16, r^2= 1.2D+00 + 13 0.843104 1 Kr py 10 0.391896 1 Kr py + 12 0.262907 1 Kr px 16 0.256610 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-3.431867D-01 + MO Center= 4.0D-16, -8.9D-17, 2.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.876799 1 Kr pz 11 0.407558 1 Kr pz - 17 0.266865 1 Kr pz - + 12 0.832467 1 Kr px 9 0.386952 1 Kr px + 13 -0.257772 1 Kr py 15 0.253373 1 Kr px + Vector 19 Occ=0.000000D+00 E= 2.644332D-01 - MO Center= -6.1D-14, -7.3D-16, -2.3D-15, r^2= 3.6D+00 + MO Center= 4.1D-15, -1.6D-14, 1.7D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.270278 1 Kr px 12 -1.104543 1 Kr px - 9 -0.362245 1 Kr px - + 16 1.225152 1 Kr py 13 -1.065305 1 Kr py + 10 -0.349376 1 Kr py 15 -0.314609 1 Kr px + 12 0.273562 1 Kr px + Vector 20 Occ=0.000000D+00 E= 2.644332D-01 - MO Center= 2.4D-15, 6.5D-15, -4.6D-14, r^2= 3.6D+00 + MO Center= 1.1D-13, 2.9D-14, 1.7D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.254079 1 Kr pz 14 -1.090458 1 Kr pz - 11 -0.357625 1 Kr pz 16 -0.204381 1 Kr py - 13 0.177715 1 Kr py - + 15 1.212514 1 Kr px 12 -1.054316 1 Kr px + 9 -0.345772 1 Kr px 16 0.331864 1 Kr py + 13 -0.288565 1 Kr py 17 0.191824 1 Kr pz + 14 -0.166797 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 2.644332D-01 - MO Center= -1.1D-15, 5.4D-14, 8.6D-15, r^2= 3.6D+00 + MO Center= -8.5D-15, 3.1D-15, 5.0D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.254952 1 Kr py 13 -1.091217 1 Kr py - 10 -0.357874 1 Kr py 17 0.203310 1 Kr pz - 14 -0.176783 1 Kr pz - + 17 1.250272 1 Kr pz 14 -1.087147 1 Kr pz + 11 -0.356539 1 Kr pz 15 -0.218978 1 Kr px + 12 0.190407 1 Kr px + Vector 22 Occ=0.000000D+00 E= 2.718271D-01 - MO Center= 5.9D-14, -5.9D-14, 3.9D-14, r^2= 2.8D+00 + MO Center= -1.0D-13, -1.6D-14, -6.8D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.535506 1 Kr s 4 1.902437 1 Kr s 24 -0.701878 1 Kr dxx 27 -0.701878 1 Kr dyy 29 -0.701878 1 Kr dzz 3 -0.312580 1 Kr s 2 0.192924 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.524127D-01 - MO Center= 6.0D-16, 4.8D-16, -7.0D-16, r^2= 1.2D+00 + MO Center= -4.9D-16, -5.3D-16, 6.9D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.963520 1 Kr dxx 29 -0.484555 1 Kr dzz - 27 -0.478965 1 Kr dyy 28 0.393944 1 Kr dyz - 25 0.363410 1 Kr dxy 18 -0.214128 1 Kr dxx - 26 -0.208970 1 Kr dxz - + 24 0.983452 1 Kr dxx 27 -0.696129 1 Kr dyy + 29 -0.287323 1 Kr dzz 18 -0.218557 1 Kr dxx + 28 0.175498 1 Kr dyz 21 0.154704 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 4.524127D-01 - MO Center= -1.6D-16, 5.5D-16, -2.7D-16, r^2= 1.2D+00 + MO Center= -6.3D-17, 2.2D-17, -6.9D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.323801 1 Kr dxy 28 -1.028089 1 Kr dyz - 26 -0.540737 1 Kr dxz 19 -0.294195 1 Kr dxy - 22 0.228477 1 Kr dyz - + 29 0.973912 1 Kr dzz 27 -0.739135 1 Kr dyy + 24 -0.234777 1 Kr dxx 23 -0.216437 1 Kr dzz + 21 0.164262 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 4.524127D-01 - MO Center= 5.4D-16, -1.6D-15, 2.7D-17, r^2= 1.2D+00 + MO Center= -9.0D-16, 7.8D-16, -1.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.338080 1 Kr dyz 25 0.879073 1 Kr dxy - 27 0.379428 1 Kr dyy 24 -0.311668 1 Kr dxx - 22 -0.297368 1 Kr dyz 26 -0.247894 1 Kr dxz - 19 -0.195361 1 Kr dxy - + 25 1.277366 1 Kr dxy 28 0.986982 1 Kr dyz + 26 -0.700402 1 Kr dxz 19 -0.283875 1 Kr dxy + 22 -0.219342 1 Kr dyz 20 0.155654 1 Kr dxz + Vector 26 Occ=0.000000D+00 E= 4.524127D-01 - MO Center= -6.6D-16, 4.6D-16, 1.0D-15, r^2= 1.2D+00 + MO Center= 7.5D-16, -8.3D-16, -1.7D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.832473 1 Kr dzz 27 -0.739350 1 Kr dyy - 26 -0.714133 1 Kr dxz 28 0.330789 1 Kr dyz - 23 -0.185004 1 Kr dzz 21 0.164309 1 Kr dyy - 20 0.158705 1 Kr dxz - + 25 1.150841 1 Kr dxy 26 1.145943 1 Kr dxz + 28 -0.681533 1 Kr dyz 19 -0.255757 1 Kr dxy + 20 -0.254668 1 Kr dxz 22 0.151460 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 4.524127D-01 - MO Center= 4.8D-16, 4.2D-16, 8.0D-16, r^2= 1.2D+00 + MO Center= -4.4D-16, 4.5D-17, 7.2D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.486125 1 Kr dxz 25 0.677320 1 Kr dxy - 27 -0.340643 1 Kr dyy 20 -0.330269 1 Kr dxz - 29 0.325722 1 Kr dzz 19 -0.150524 1 Kr dxy - + 28 1.279343 1 Kr dyz 26 1.142212 1 Kr dxz + 25 -0.380500 1 Kr dxy 22 -0.284315 1 Kr dyz + 20 -0.253839 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.737770D+00 - MO Center= -6.5D-17, -1.2D-17, 6.0D-17, r^2= 1.7D+00 + MO Center= -1.6D-16, 4.4D-17, -3.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.042671 1 Kr s 24 -1.973824 1 Kr dxx 27 -1.973824 1 Kr dyy 29 -1.973824 1 Kr dzz 3 -0.947603 1 Kr s 4 -0.515224 1 Kr s 2 -0.160420 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.183324D+00 + MO Center= 2.4D-16, 1.5D-17, 7.4D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.782403 1 Kr px 11 0.617851 1 Kr pz + 10 0.444161 1 Kr py 6 -0.322566 1 Kr px + 8 -0.254725 1 Kr pz 7 -0.183117 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.183324D+00 + MO Center= 2.8D-17, -1.2D-16, -2.6D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.977938 1 Kr py 9 -0.473376 1 Kr px + 7 -0.403180 1 Kr py 6 0.195161 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.124865D+00 + MO Center= 1.0D-16, -3.1D-18, 6.8D-19, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.945152 1 Kr dxx 21 -0.732939 1 Kr dyy + 23 -0.212212 1 Kr dzz + + Vector 11 Occ=1.000000D+00 E=-3.124865D+00 + MO Center= -9.6D-19, -8.5D-18, -2.9D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959225 1 Kr dzz 21 -0.668669 1 Kr dyy + 18 -0.290557 1 Kr dxx 20 -0.164325 1 Kr dxz + + Vector 12 Occ=1.000000D+00 E=-3.124865D+00 + MO Center= -3.7D-17, -3.9D-17, 2.5D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.377146 1 Kr dxy 22 -0.919910 1 Kr dyz + 20 0.464620 1 Kr dxz + + Vector 13 Occ=1.000000D+00 E=-3.124865D+00 + MO Center= -8.8D-18, -6.1D-17, 2.9D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.429094 1 Kr dyz 19 0.771689 1 Kr dxy + 20 0.517041 1 Kr dxz + + Vector 14 Occ=1.000000D+00 E=-3.124865D+00 + MO Center= 2.7D-17, 1.9D-17, -3.8D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.565344 1 Kr dxz 19 -0.676446 1 Kr dxy + 22 -0.217539 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-8.167978D-01 + MO Center= 7.7D-16, 2.7D-16, 1.3D-16, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.678754 1 Kr s 3 0.467552 1 Kr s + 5 -0.427274 1 Kr s 2 0.173618 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.431867D-01 + MO Center= 1.8D-16, -2.2D-15, -1.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.880517 1 Kr pz 11 0.409286 1 Kr pz + 17 0.267997 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-3.431867D-01 + MO Center= -7.1D-16, 1.5D-15, -2.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.818674 1 Kr py 10 0.380540 1 Kr py + 12 -0.324370 1 Kr px 16 0.249175 1 Kr py + 9 -0.150775 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-3.431867D-01 + MO Center= -2.5D-16, 4.4D-16, 2.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.821364 1 Kr px 9 0.381791 1 Kr px + 13 0.324478 1 Kr py 15 0.249993 1 Kr px + 10 0.150826 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.644332D-01 + MO Center= 9.2D-14, 4.7D-14, -2.1D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.106451 1 Kr px 12 -0.962091 1 Kr px + 16 0.573503 1 Kr py 13 -0.498677 1 Kr py + 9 -0.315526 1 Kr px 17 -0.252945 1 Kr pz + 14 0.219943 1 Kr pz 10 -0.163546 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 2.644332D-01 + MO Center= 3.6D-14, -7.1D-14, -4.1D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.133392 1 Kr py 13 -0.985517 1 Kr py + 15 -0.573349 1 Kr px 12 0.498544 1 Kr px + 10 -0.323209 1 Kr py 9 0.163502 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.644332D-01 + MO Center= 1.9D-14, 3.2D-15, 9.2D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.244719 1 Kr pz 14 -1.082319 1 Kr pz + 11 -0.354956 1 Kr pz 15 0.253292 1 Kr px + 12 -0.220245 1 Kr px + + Vector 22 Occ=0.000000D+00 E= 2.718271D-01 + MO Center= -1.5D-13, 1.9D-14, -6.6D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.535506 1 Kr s 4 1.902437 1 Kr s + 24 -0.701878 1 Kr dxx 27 -0.701878 1 Kr dyy + 29 -0.701878 1 Kr dzz 3 -0.312580 1 Kr s + 2 0.192924 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.524127D-01 + MO Center= -6.3D-16, -1.9D-16, 6.7D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.989570 1 Kr dxx 29 -0.560847 1 Kr dzz + 27 -0.428722 1 Kr dyy 28 0.394355 1 Kr dyz + 18 -0.219917 1 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.524127D-01 + MO Center= 4.6D-16, 1.0D-16, -4.0D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.635330 1 Kr dxz 25 -0.495140 1 Kr dxy + 20 -0.363427 1 Kr dxz 28 0.281869 1 Kr dyz + 29 0.192917 1 Kr dzz + + Vector 25 Occ=0.000000D+00 E= 4.524127D-01 + MO Center= -1.0D-16, -3.8D-16, 6.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.894181 1 Kr dyy 29 -0.827082 1 Kr dzz + 26 0.310577 1 Kr dxz 21 -0.198718 1 Kr dyy + 23 0.183806 1 Kr dzz 25 -0.160470 1 Kr dxy + + Vector 26 Occ=0.000000D+00 E= 4.524127D-01 + MO Center= 6.1D-16, 3.1D-15, 2.4D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.661101 1 Kr dyz 25 0.402085 1 Kr dxy + 22 -0.369155 1 Kr dyz 24 -0.218298 1 Kr dxx + 27 0.193122 1 Kr dyy 26 -0.154824 1 Kr dxz + + Vector 27 Occ=0.000000D+00 E= 4.524127D-01 + MO Center= -2.1D-17, -1.9D-16, -5.8D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.637265 1 Kr dxy 26 0.564648 1 Kr dxz + 19 -0.363857 1 Kr dxy 28 -0.322859 1 Kr dyz + + Vector 28 Occ=0.000000D+00 E= 1.737770D+00 + MO Center= -3.0D-16, -3.9D-18, -6.5D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.042671 1 Kr s 24 -1.973824 1 Kr dxx + 27 -1.973824 1 Kr dyy 29 -1.973824 1 Kr dzz + 3 -0.947603 1 Kr s 4 -0.515224 1 Kr s + 2 -0.160420 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.0s wall: 5.0s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 7 9 10 + overlap 1.000 1.000 0.951 0.984 0.935 1.000 0.914 0.930 0.955 0.954 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 11 12 14 15 16 17 18 20 19 + overlap 0.701 0.837 0.895 0.741 1.000 0.991 0.776 0.767 0.965 0.917 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 25 26 27 24 28 29 + overlap 0.931 1.000 0.941 0.927 0.744 0.883 0.784 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.46E-4 2.47E-4 2.48E-4 4.96E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.22E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.41 0.41 0.41 0.42 0.42 0.42 8.34E-2 0.0 0.0 0.0 +dft:xcrho 45 50 55 7.60E-2 8.07E-2 8.40E-2 7.76E-2 8.03E-2 8.37E-2 1.52E-3 0.0 0.0 0.0 +dft:tabcd 45 50 55 0.11 0.11 0.12 0.11 0.11 0.12 2.14E-3 0.0 0.0 0.0 +dft:ebf 45 50 55 3.20E-2 3.52E-2 3.80E-2 3.40E-2 3.55E-2 3.66E-2 6.66E-4 0.0 0.0 0.0 +dft:excf 45 50 55 3.10E-2 3.25E-2 3.50E-2 3.34E-2 3.54E-2 3.67E-2 6.67E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 1.49E-3 1.50E-3 1.50E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.74E-5 3.95E-5 4.24E-5 8.49E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 9.99E-4 1.00E-3 1.23E-3 1.23E-3 1.24E-3 1.24E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 4.05E-3 4.05E-3 4.06E-3 8.11E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.41 0.41 0.42 0.42 0.42 0.42 8.36E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 3.25E-3 4.00E-3 3.08E-3 3.16E-3 3.20E-3 4.20E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.75E-3 8.00E-3 7.80E-3 7.98E-3 8.03E-3 8.03E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.50 0.50 0.51 0.52 0.52 0.52 0.52 0.0 0.0 0.0 +dft:total 1 1 1 0.51 0.52 0.52 0.53 0.53 0.53 0.53 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 3.26D-05s + + + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.250000 + 2 F F T F F 0.000000 0.769080 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F T T 0.000000 0.750000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -35779,12 +63579,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + Slater Exchange Functional 0.769 local + S12h(GGA-part) Exchange Functional 0.750 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -35796,7 +63600,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -35811,7 +63615,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -35820,24 +63624,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.25000000 Hartree-Fock Exchange - 1.00000000 S12h (M Swart, Chem.Phys.Lett. (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.37705816 C8 coefficient - 1.07735222 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -35846,211 +63638,530 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 61.7 + Time prior to 1st pass: 61.7 - Time after variat. SCF: 612.2 - Time prior to 1st pass: 612.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.1904251244 -2.75D+03 5.16D-03 1.70D-01 613.2 - d= 0,ls=0.0,diis 2 -2753.1922400769 -1.81D-03 1.03D-03 1.92D-04 614.2 - d= 0,ls=0.0,diis 3 -2753.1922642479 -2.42D-05 3.56D-04 4.71D-05 615.1 - d= 0,ls=0.0,diis 4 -2753.1922710671 -6.82D-06 3.73D-05 9.43D-07 616.1 - d= 0,ls=0.0,diis 5 -2753.1922711616 -9.45D-08 1.23D-06 9.09D-10 617.1 + d= 0,ls=0.0,diis 1 -2753.1904249394 -2.75D+03 2.58D-03 4.24D-02 61.8 + 2.58D-03 4.24D-02 + d= 0,ls=0.0,diis 2 -2753.1922398961 -1.81D-03 5.17D-04 4.79D-05 61.9 + 5.17D-04 4.79D-05 + d= 0,ls=0.0,diis 3 -2753.1922642484 -2.44D-05 1.78D-04 1.18D-05 61.9 + 1.78D-04 1.18D-05 + d= 0,ls=0.0,diis 4 -2753.1922710663 -6.82D-06 1.87D-05 2.36D-07 62.0 + 1.87D-05 2.36D-07 + d= 0,ls=0.0,diis 5 -2753.1922711609 -9.46D-08 6.15D-07 2.28D-10 62.1 + 6.15D-07 2.28D-10 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -2753.192271161625 - One electron energy = -3827.822168864097 - Coulomb energy = 1169.971335234502 - Exchange-Corr. energy = -95.341437532031 + Total DFT energy = -2753.192271160857 + One electron energy = -3827.822168694943 + Coulomb energy = 1169.971335058854 + Exchange-Corr. energy = -95.341437524768 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987118 - Total iterative time = 4.9s + Total iterative time = 0.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.482321D+00 - MO Center= -6.2D-17, 7.2D-17, -1.7D-17, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.482321D+00 + MO Center= -1.5D-16, -1.3D-16, 1.1D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -0.668213 1 Kr pz 9 0.634459 1 Kr px - 10 -0.585377 1 Kr py 8 0.275640 1 Kr pz - 6 -0.261717 1 Kr px 7 0.241470 1 Kr py - - Vector 9 Occ=2.000000D+00 E=-7.482321D+00 - MO Center= -5.1D-17, -3.9D-18, -2.1D-16, r^2= 9.7D-02 + 10 0.803452 1 Kr py 11 0.699319 1 Kr pz + 7 -0.331427 1 Kr py 8 -0.288472 1 Kr pz + 9 0.239021 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.482321D+00 + MO Center= 1.5D-16, -3.5D-17, 1.1D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.827159 1 Kr px 11 0.706725 1 Kr pz - 6 -0.341206 1 Kr px 8 -0.291527 1 Kr pz - - Vector 10 Occ=2.000000D+00 E=-3.302591D+00 - MO Center= 5.7D-17, 1.1D-17, -5.8D-17, r^2= 1.1D-01 + 11 0.821873 1 Kr pz 10 -0.595958 1 Kr py + 9 -0.401339 1 Kr px 8 -0.339025 1 Kr pz + 7 0.245835 1 Kr py 6 0.165554 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.302591D+00 + MO Center= -7.7D-19, -5.4D-18, -1.2D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.710442 1 Kr dxz - - Vector 11 Occ=2.000000D+00 E=-3.302591D+00 - MO Center= 1.7D-18, -3.1D-17, -3.8D-17, r^2= 1.1D-01 + 23 0.936324 1 Kr dzz 18 -0.742251 1 Kr dxx + 21 -0.194073 1 Kr dyy 20 0.168650 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.302591D+00 + MO Center= -5.0D-17, 1.9D-16, 4.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.716459 1 Kr dyz - - Vector 12 Occ=2.000000D+00 E=-3.302591D+00 - MO Center= -4.3D-17, -2.0D-17, -2.2D-18, r^2= 1.1D-01 + 21 0.972136 1 Kr dyy 18 -0.646105 1 Kr dxx + 23 -0.326031 1 Kr dzz + + Vector 12 Occ=1.000000D+00 E=-3.302591D+00 + MO Center= 4.2D-18, 1.5D-17, -9.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.715507 1 Kr dxy - - Vector 13 Occ=2.000000D+00 E=-3.302591D+00 - MO Center= 1.0D-16, 4.6D-17, -2.0D-18, r^2= 1.1D-01 + 20 1.573606 1 Kr dxz 19 -0.613913 1 Kr dxy + 22 -0.290252 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.302591D+00 + MO Center= -2.2D-17, 1.2D-18, 1.3D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.876058 1 Kr dxx 21 -0.844857 1 Kr dyy - - Vector 14 Occ=2.000000D+00 E=-3.302591D+00 - MO Center= -1.3D-18, 3.6D-17, 1.8D-16, r^2= 1.1D-01 + 22 1.682910 1 Kr dyz 19 -0.299461 1 Kr dxy + 20 0.184337 1 Kr dxz + + Vector 14 Occ=1.000000D+00 E=-3.302591D+00 + MO Center= 4.9D-17, -6.0D-17, -3.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.993646 1 Kr dzz 21 -0.523766 1 Kr dyy - 18 -0.469880 1 Kr dxx - - Vector 15 Occ=2.000000D+00 E=-9.102972D-01 - MO Center= -1.0D-15, 9.9D-16, -1.0D-15, r^2= 8.3D-01 + 19 1.578897 1 Kr dxy 20 0.636947 1 Kr dxz + 22 0.203543 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-9.102972D-01 + MO Center= -1.3D-15, 6.8D-16, 8.4D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.668898 1 Kr s 3 0.472798 1 Kr s 5 -0.438126 1 Kr s 2 0.171219 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.959969D-01 - MO Center= -1.8D-15, 2.8D-16, 4.4D-17, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.959969D-01 + MO Center= 8.3D-16, 1.3D-15, -8.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.818147 1 Kr pz 11 0.379989 1 Kr pz - 12 0.331323 1 Kr px 17 0.249671 1 Kr pz - 9 0.153883 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-3.959969D-01 - MO Center= -3.0D-16, 8.6D-17, -3.2D-16, r^2= 1.2D+00 + 12 0.622449 1 Kr px 14 -0.568901 1 Kr pz + 9 0.289097 1 Kr px 11 -0.264226 1 Kr pz + 13 0.260973 1 Kr py 15 0.189950 1 Kr px + 17 -0.173609 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-3.959969D-01 + MO Center= 9.5D-16, 2.1D-15, 1.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.744629 1 Kr py 12 0.441785 1 Kr px - 10 0.345843 1 Kr py 16 0.227235 1 Kr py - 9 0.205187 1 Kr px 14 -0.171906 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-3.959969D-01 - MO Center= 4.1D-16, 2.9D-16, -1.2D-15, r^2= 1.2D+00 + 14 0.674204 1 Kr pz 12 0.508103 1 Kr px + 11 0.313135 1 Kr pz 13 0.257834 1 Kr py + 9 0.235989 1 Kr px 17 0.205744 1 Kr pz + 15 0.155056 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-3.959969D-01 + MO Center= 6.0D-16, -1.9D-15, 4.8D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.688657 1 Kr px 13 -0.473990 1 Kr py - 9 0.319847 1 Kr px 14 -0.283341 1 Kr pz - 10 -0.220145 1 Kr py 15 0.210155 1 Kr px - + 13 0.802878 1 Kr py 10 0.372897 1 Kr py + 12 -0.365495 1 Kr px 16 0.245011 1 Kr py + 9 -0.169755 1 Kr px + Vector 19 Occ=0.000000D+00 E= 3.037168D-01 - MO Center= 7.8D-15, -3.3D-15, -9.9D-14, r^2= 3.6D+00 + MO Center= 1.3D-14, 2.1D-14, -4.4D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.266702 1 Kr pz 14 -1.101923 1 Kr pz - 11 -0.361133 1 Kr pz - + 16 1.067411 1 Kr py 13 -0.928556 1 Kr py + 15 0.656937 1 Kr px 12 -0.571479 1 Kr px + 10 -0.304316 1 Kr py 17 -0.214208 1 Kr pz + 9 -0.187291 1 Kr px 14 0.186343 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 3.037168D-01 - MO Center= -7.5D-14, 8.9D-16, -6.3D-15, r^2= 3.6D+00 + MO Center= -1.6D-13, 1.0D-13, 4.1D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.267336 1 Kr px 12 -1.102474 1 Kr px - 9 -0.361314 1 Kr px - + 15 1.080080 1 Kr px 12 -0.939578 1 Kr px + 16 -0.670406 1 Kr py 13 0.583196 1 Kr py + 9 -0.307928 1 Kr px 10 0.191131 1 Kr py + Vector 21 Occ=0.000000D+00 E= 3.037168D-01 - MO Center= -6.1D-16, -5.0D-14, 1.6D-15, r^2= 3.6D+00 + MO Center= 1.3D-14, 1.5D-14, 1.2D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.270656 1 Kr py 13 -1.105362 1 Kr py - 10 -0.362261 1 Kr py - + 17 1.253050 1 Kr pz 14 -1.090046 1 Kr pz + 11 -0.357241 1 Kr pz 16 0.167353 1 Kr py + Vector 22 Occ=0.000000D+00 E= 3.088534D-01 - MO Center= 6.8D-14, 5.3D-14, 1.0D-13, r^2= 2.8D+00 + MO Center= 1.4D-13, -1.4D-13, -1.2D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.556518 1 Kr s 4 1.901804 1 Kr s 24 -0.713162 1 Kr dxx 27 -0.713162 1 Kr dyy 29 -0.713162 1 Kr dzz 3 -0.314230 1 Kr s 2 0.192067 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.094807D-01 - MO Center= -5.5D-17, -1.0D-16, 3.5D-16, r^2= 1.2D+00 + MO Center= -7.1D-16, 5.3D-16, -7.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.747284 1 Kr dyz 22 -0.387704 1 Kr dyz - 26 0.163588 1 Kr dxz - + 29 0.947569 1 Kr dzz 24 -0.688584 1 Kr dxx + 25 0.470679 1 Kr dxy 27 -0.258986 1 Kr dyy + 23 -0.210256 1 Kr dzz 18 0.152789 1 Kr dxx + Vector 24 Occ=0.000000D+00 E= 5.094807D-01 - MO Center= 2.3D-15, -2.3D-16, 2.4D-15, r^2= 1.2D+00 + MO Center= 3.8D-16, 1.5D-16, -4.7D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.755086 1 Kr dxz 20 -0.389435 1 Kr dxz - 28 -0.169123 1 Kr dyz - + 27 0.982491 1 Kr dyy 24 -0.717189 1 Kr dxx + 29 -0.265302 1 Kr dzz 21 -0.218004 1 Kr dyy + 18 0.159137 1 Kr dxx + Vector 25 Occ=0.000000D+00 E= 5.094807D-01 - MO Center= -5.2D-18, -6.9D-16, -4.6D-17, r^2= 1.2D+00 + MO Center= 1.1D-15, -8.3D-16, 4.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.336759 1 Kr dxy 27 0.627449 1 Kr dyy - 24 -0.486843 1 Kr dxx 19 -0.296613 1 Kr dxy - + 25 1.034897 1 Kr dxy 26 -1.001017 1 Kr dxz + 28 1.002384 1 Kr dyz 19 -0.229633 1 Kr dxy + 20 0.222115 1 Kr dxz 22 -0.222419 1 Kr dyz + Vector 26 Occ=0.000000D+00 E= 5.094807D-01 - MO Center= 3.9D-16, -2.2D-16, 1.1D-16, r^2= 1.2D+00 + MO Center= 3.0D-16, -1.0D-15, -9.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.007879 1 Kr dzz 24 -0.585713 1 Kr dxx - 27 -0.422166 1 Kr dyy 23 -0.223638 1 Kr dzz - 25 0.170005 1 Kr dxy - + 28 1.382016 1 Kr dyz 25 -1.020382 1 Kr dxy + 22 -0.306655 1 Kr dyz 26 0.271156 1 Kr dxz + 19 0.226412 1 Kr dxy 29 0.170834 1 Kr dzz + Vector 27 Occ=0.000000D+00 E= 5.094807D-01 - MO Center= 4.4D-16, -7.2D-17, 2.5D-18, r^2= 1.2D+00 + MO Center= -2.2D-15, -8.8D-16, 4.0D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.130220 1 Kr dxy 27 -0.681677 1 Kr dyy - 24 0.673397 1 Kr dxx 19 -0.250784 1 Kr dxy - 21 0.151257 1 Kr dyy - + 26 1.418061 1 Kr dxz 25 0.884291 1 Kr dxy + 28 0.446153 1 Kr dyz 20 -0.314653 1 Kr dxz + 19 -0.196215 1 Kr dxy 24 0.182821 1 Kr dxx + 29 -0.168769 1 Kr dzz + Vector 28 Occ=0.000000D+00 E= 1.818197D+00 - MO Center= 1.9D-17, 1.9D-16, -3.1D-16, r^2= 1.7D+00 + MO Center= 2.4D-17, -4.5D-17, -3.8D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.023606 1 Kr s 24 -1.970115 1 Kr dxx 27 -1.970115 1 Kr dyy 29 -1.970115 1 Kr dzz 3 -0.943429 1 Kr s 4 -0.526835 1 Kr s 2 -0.161218 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.482321D+00 + MO Center= -7.3D-17, -2.9D-16, 5.0D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.050786 1 Kr py 7 -0.433453 1 Kr py + 11 -0.295611 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.482321D+00 + MO Center= 1.6D-16, 4.0D-17, -1.2D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.916032 1 Kr px 11 -0.568483 1 Kr pz + 6 -0.377867 1 Kr px 8 0.234501 1 Kr pz + 10 -0.171537 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.302591D+00 + MO Center= -6.1D-17, 3.6D-17, -1.8D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.956889 1 Kr dxx 23 -0.710777 1 Kr dzz + 21 -0.246112 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.302591D+00 + MO Center= -2.2D-17, 8.7D-17, -6.9D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.941083 1 Kr dyy 23 -0.683871 1 Kr dzz + 20 0.280664 1 Kr dxz 18 -0.257211 1 Kr dxx + 22 0.163274 1 Kr dyz + + Vector 12 Occ=1.000000D+00 E=-3.302591D+00 + MO Center= 3.7D-17, -2.0D-17, 4.9D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.510898 1 Kr dxz 22 -0.795549 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.302591D+00 + MO Center= -5.6D-19, -1.1D-17, -7.9D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.492967 1 Kr dyz 20 0.775891 1 Kr dxz + 19 -0.264603 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.302591D+00 + MO Center= 7.3D-17, -1.4D-16, 5.2D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.690962 1 Kr dxy 22 0.276079 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-9.102972D-01 + MO Center= -1.0D-15, 9.9D-16, -1.2D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.668898 1 Kr s 3 0.472798 1 Kr s + 5 -0.438126 1 Kr s 2 0.171219 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.959969D-01 + MO Center= -3.2D-15, -1.2D-15, -6.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.873188 1 Kr pz 11 0.405553 1 Kr pz + 17 0.266467 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-3.959969D-01 + MO Center= -2.4D-16, 3.9D-16, -7.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.769441 1 Kr py 12 0.416782 1 Kr px + 10 0.357367 1 Kr py 16 0.234807 1 Kr py + 9 0.193575 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-3.959969D-01 + MO Center= 1.5D-15, -9.1D-16, -9.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.770880 1 Kr px 13 -0.426207 1 Kr py + 9 0.358036 1 Kr px 15 0.235247 1 Kr px + 10 -0.197952 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.037168D-01 + MO Center= -5.0D-14, 1.8D-13, -1.1D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.222342 1 Kr py 13 -1.063333 1 Kr py + 10 -0.348486 1 Kr py 15 -0.342429 1 Kr px + 12 0.297884 1 Kr px + + Vector 20 Occ=0.000000D+00 E= 3.037168D-01 + MO Center= 2.5D-14, 1.0D-14, 4.7D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.105781 1 Kr pz 14 -0.961935 1 Kr pz + 15 0.583969 1 Kr px 12 -0.508003 1 Kr px + 11 -0.315255 1 Kr pz 16 0.230317 1 Kr py + 13 -0.200356 1 Kr py 9 -0.166488 1 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.037168D-01 + MO Center= -1.8D-13, -4.4D-14, 1.0D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.076355 1 Kr px 12 -0.936337 1 Kr px + 17 -0.623398 1 Kr pz 14 0.542303 1 Kr pz + 9 -0.306866 1 Kr px 16 0.263916 1 Kr py + 13 -0.229584 1 Kr py 11 0.177729 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 3.088534D-01 + MO Center= 2.0D-13, -1.4D-13, -1.4D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.556518 1 Kr s 4 1.901804 1 Kr s + 24 -0.713162 1 Kr dxx 27 -0.713162 1 Kr dyy + 29 -0.713162 1 Kr dzz 3 -0.314230 1 Kr s + 2 0.192067 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.094807D-01 + MO Center= 1.2D-15, 5.8D-16, 5.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.220645 1 Kr dyz 24 0.636795 1 Kr dxx + 26 0.590143 1 Kr dxz 27 -0.377453 1 Kr dyy + 22 -0.270848 1 Kr dyz 29 -0.259343 1 Kr dzz + 25 0.217739 1 Kr dxy + + Vector 24 Occ=0.000000D+00 E= 5.094807D-01 + MO Center= 9.7D-17, 2.6D-15, 5.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.795462 1 Kr dyz 24 0.764965 1 Kr dxx + 26 -0.660499 1 Kr dxz 29 -0.635709 1 Kr dzz + 25 -0.187352 1 Kr dxy 22 0.176505 1 Kr dyz + 18 -0.169738 1 Kr dxx + + Vector 25 Occ=0.000000D+00 E= 5.094807D-01 + MO Center= 5.6D-16, -3.3D-15, 3.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.920680 1 Kr dyy 29 -0.715571 1 Kr dzz + 28 0.498148 1 Kr dyz 25 0.223059 1 Kr dxy + 21 -0.204289 1 Kr dyy 24 -0.205109 1 Kr dxx + 23 0.158778 1 Kr dzz + + Vector 26 Occ=0.000000D+00 E= 5.094807D-01 + MO Center= 6.8D-16, -6.8D-16, 1.0D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.716501 1 Kr dxy 19 -0.380874 1 Kr dxy + 26 -0.299536 1 Kr dxz 28 -0.212003 1 Kr dyz + + Vector 27 Occ=0.000000D+00 E= 5.094807D-01 + MO Center= 8.6D-16, -2.5D-16, 2.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.492376 1 Kr dxz 28 -0.836837 1 Kr dyz + 20 -0.331142 1 Kr dxz 29 -0.220588 1 Kr dzz + 25 0.193617 1 Kr dxy 22 0.185685 1 Kr dyz + + Vector 28 Occ=0.000000D+00 E= 1.818197D+00 + MO Center= 1.7D-16, -9.5D-17, -1.4D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.023606 1 Kr s 24 -1.970115 1 Kr dxx + 27 -1.970115 1 Kr dyy 29 -1.970115 1 Kr dzz + 3 -0.943429 1 Kr s 4 -0.526835 1 Kr s + 2 -0.161218 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.5s wall: 5.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 7 8 10 + overlap 1.000 1.000 0.956 0.775 0.818 1.000 0.743 0.800 0.734 0.899 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 17 16 18 21 19 + overlap 0.899 0.859 0.928 0.920 1.000 0.675 0.849 0.798 0.694 0.734 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 24 25 27 26 27 28 29 + overlap 0.930 1.000 0.745 0.795 0.660 0.671 0.646 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.40E-4 2.41E-4 2.42E-4 4.85E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.32E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.41 0.42 0.42 0.43 0.43 0.43 8.53E-2 0.0 0.0 0.0 +dft:xcrho 45 50 55 7.80E-2 7.97E-2 8.10E-2 7.57E-2 7.94E-2 8.35E-2 1.52E-3 0.0 0.0 0.0 +dft:tabcd 45 50 55 0.11 0.11 0.12 0.11 0.11 0.12 2.12E-3 0.0 0.0 0.0 +dft:ebf 45 50 55 3.30E-2 3.55E-2 3.80E-2 3.40E-2 3.73E-2 4.34E-2 7.88E-4 0.0 0.0 0.0 +dft:excf 45 50 55 3.00E-2 3.45E-2 4.00E-2 3.35E-2 3.55E-2 3.82E-2 6.95E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 7.50E-4 1.00E-3 1.49E-3 1.49E-3 1.49E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.86E-5 4.04E-5 4.34E-5 8.68E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 1.23E-3 1.23E-3 1.23E-3 1.23E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 4.04E-3 4.04E-3 4.05E-3 8.09E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.42 0.42 0.42 0.43 0.43 0.43 8.54E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 3.07E-3 3.15E-3 3.19E-3 4.19E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.50E-3 8.00E-3 7.94E-3 7.94E-3 7.94E-3 7.94E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.50 0.51 0.51 0.52 0.52 0.52 0.52 0.0 0.0 0.0 +dft:total 1 1 1 0.51 0.52 0.52 0.53 0.53 0.53 0.53 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.63D-04s + + + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F T T T 0.000000 1.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -36068,12 +64179,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA Method XC Functional + SOGGA gradient correction 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -36085,7 +64198,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -36100,7 +64213,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -36109,17 +64222,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -36128,215 +64236,528 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 62.2 + Time prior to 1st pass: 62.2 - Time after variat. SCF: 617.7 - Time prior to 1st pass: 617.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2750.8507012979 -2.75D+03 9.23D-03 1.39D+00 618.6 - d= 0,ls=0.0,diis 2 -2750.8570327799 -6.33D-03 1.64D-03 1.43D-03 619.5 - d= 0,ls=0.0,diis 3 -2750.8571109778 -7.82D-05 7.42D-04 7.50D-05 620.4 - d= 0,ls=0.0,diis 4 -2750.8571209623 -9.98D-06 2.57D-04 3.20D-05 621.2 - d= 0,ls=0.0,diis 5 -2750.8571253939 -4.43D-06 6.27D-07 1.37D-10 622.1 - d= 0,ls=0.0,diis 6 -2750.8571253939 -2.32D-11 1.33D-09 4.90D-16 623.0 + d= 0,ls=0.0,diis 1 -2750.8507010794 -2.75D+03 4.62D-03 3.49D-01 62.3 + 4.62D-03 3.49D-01 + d= 0,ls=0.0,diis 2 -2750.8570325659 -6.33D-03 8.21D-04 3.57D-04 62.4 + 8.21D-04 3.57D-04 + d= 0,ls=0.0,diis 3 -2750.8571109787 -7.84D-05 3.71D-04 1.88D-05 62.5 + 3.71D-04 1.88D-05 + d= 0,ls=0.0,diis 4 -2750.8571209620 -9.98D-06 1.29D-04 8.00D-06 62.5 + 1.29D-04 8.00D-06 + d= 0,ls=0.0,diis 5 -2750.8571253934 -4.43D-06 3.14D-07 3.43D-11 62.6 + 3.14D-07 3.43D-11 + d= 0,ls=0.0,diis 6 -2750.8571253935 -2.05D-11 4.85D-10 6.38D-17 62.7 + 4.85D-10 6.38D-17 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2750.857125393934 - One electron energy = -3827.393222749677 - Coulomb energy = 1169.505308746069 - Exchange-Corr. energy = -92.969211390325 + Total DFT energy = -2750.857125393465 + One electron energy = -3827.393222401452 + Coulomb energy = 1169.505308368037 + Exchange-Corr. energy = -92.969211360050 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987131 - Total iterative time = 5.3s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.126281D+00 - MO Center= -1.4D-16, -2.7D-16, 2.1D-16, r^2= 9.8D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.126281D+00 + MO Center= 1.3D-16, -6.0D-17, 6.0D-17, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.974535 1 Kr px 11 0.405967 1 Kr pz - 6 -0.402166 1 Kr px 10 0.270143 1 Kr py - 8 -0.167532 1 Kr pz - - Vector 9 Occ=2.000000D+00 E=-7.126281D+00 - MO Center= 1.7D-16, 9.0D-17, -2.2D-17, r^2= 9.8D-02 + 10 0.852346 1 Kr py 11 -0.555703 1 Kr pz + 9 -0.390134 1 Kr px 7 -0.351742 1 Kr py + 8 0.229324 1 Kr pz 6 0.160999 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.126281D+00 + MO Center= -7.8D-17, 1.3D-18, 5.4D-17, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.010177 1 Kr pz 8 -0.416874 1 Kr pz - 9 -0.377166 1 Kr px 10 -0.157459 1 Kr py - 6 0.155647 1 Kr px - - Vector 10 Occ=2.000000D+00 E=-3.084937D+00 - MO Center= 2.7D-16, -4.5D-18, -6.4D-17, r^2= 1.1D-01 + 9 0.735742 1 Kr px 10 0.647417 1 Kr py + 11 0.476487 1 Kr pz 6 -0.303622 1 Kr px + 7 -0.267173 1 Kr py 8 -0.196634 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.084937D+00 + MO Center= 5.2D-19, -1.9D-17, -4.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.719780 1 Kr dxz - - Vector 11 Occ=2.000000D+00 E=-3.084937D+00 - MO Center= 1.5D-17, -1.1D-16, 1.5D-16, r^2= 1.1D-01 + 22 1.243435 1 Kr dyz 21 0.595881 1 Kr dyy + 20 -0.483019 1 Kr dxz 19 0.340728 1 Kr dxy + 18 -0.299092 1 Kr dxx 23 -0.296790 1 Kr dzz + + Vector 11 Occ=1.000000D+00 E=-3.084937D+00 + MO Center= 9.0D-18, 4.2D-17, -8.2D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.712307 1 Kr dyz 19 0.166225 1 Kr dxy - - Vector 12 Occ=2.000000D+00 E=-3.084937D+00 - MO Center= 9.8D-17, 3.0D-17, -1.0D-17, r^2= 1.1D-01 + 18 0.844790 1 Kr dxx 20 -0.696546 1 Kr dxz + 21 -0.551612 1 Kr dyy 22 0.459170 1 Kr dyz + 23 -0.293177 1 Kr dzz 19 0.238645 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.084937D+00 + MO Center= 5.4D-18, -3.1D-17, -8.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.711937 1 Kr dxy 22 -0.165850 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.084937D+00 - MO Center= -7.6D-17, 1.4D-16, 2.9D-17, r^2= 1.1D-01 + 22 0.914452 1 Kr dyz 23 0.804980 1 Kr dzz + 21 -0.556068 1 Kr dyy 19 -0.272775 1 Kr dxy + 18 -0.248912 1 Kr dxx + + Vector 13 Occ=1.000000D+00 E=-3.084937D+00 + MO Center= 1.6D-18, 1.9D-17, -1.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.917997 1 Kr dyy 18 -0.787463 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.084937D+00 - MO Center= 1.5D-16, -7.4D-17, -2.5D-16, r^2= 1.1D-01 + 20 1.378983 1 Kr dxz 22 0.605766 1 Kr dyz + 19 -0.402834 1 Kr dxy 23 -0.377601 1 Kr dzz + 18 0.348639 1 Kr dxx + + Vector 14 Occ=1.000000D+00 E=-3.084937D+00 + MO Center= -5.3D-17, -8.9D-17, -4.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.984708 1 Kr dzz 18 -0.605193 1 Kr dxx - 21 -0.379515 1 Kr dyy - - Vector 15 Occ=2.000000D+00 E=-8.115351D-01 - MO Center= -5.2D-16, -5.5D-16, 1.6D-15, r^2= 8.2D-01 + 19 1.597196 1 Kr dxy 20 0.573475 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-8.115351D-01 + MO Center= -4.2D-16, -2.6D-16, 2.2D-16, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.676317 1 Kr s 3 0.483648 1 Kr s 5 -0.441492 1 Kr s 2 0.174571 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.376486D-01 - MO Center= -4.2D-16, 4.3D-16, 7.7D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.376486D-01 + MO Center= 8.7D-17, -4.6D-17, -1.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.882582 1 Kr px 9 0.412957 1 Kr px - 15 0.269184 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-3.376486D-01 - MO Center= -1.4D-15, -8.3D-16, 1.1D-15, r^2= 1.2D+00 + 13 -0.618567 1 Kr py 12 0.565471 1 Kr px + 10 -0.289425 1 Kr py 14 0.277484 1 Kr pz + 9 0.264582 1 Kr px 16 -0.188660 1 Kr py + 15 0.172466 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.376486D-01 + MO Center= -6.0D-17, -2.7D-16, -4.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.779120 1 Kr py 14 -0.415138 1 Kr pz - 10 0.364547 1 Kr py 16 0.237628 1 Kr py - 11 -0.194242 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-3.376486D-01 - MO Center= 1.2D-15, 2.0D-17, 2.9D-15, r^2= 1.2D+00 + 14 0.824152 1 Kr pz 11 0.385618 1 Kr pz + 13 0.309555 1 Kr py 17 0.251363 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.376486D-01 + MO Center= 4.8D-15, 2.7D-15, 1.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.778880 1 Kr pz 13 0.415101 1 Kr py - 11 0.364435 1 Kr pz 17 0.237555 1 Kr pz - 10 0.194224 1 Kr py - + 12 0.674754 1 Kr px 13 0.548571 1 Kr py + 9 0.315715 1 Kr px 10 0.256675 1 Kr py + 15 0.205797 1 Kr px 16 0.167312 1 Kr py + 14 -0.152173 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 2.725417D-01 - MO Center= 1.0D-14, -2.8D-15, -1.5D-13, r^2= 3.6D+00 + MO Center= -2.9D-16, 7.2D-16, -4.8D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.268271 1 Kr pz 14 -1.103190 1 Kr pz - 11 -0.363851 1 Kr pz - + 16 1.246947 1 Kr py 13 -1.084641 1 Kr py + 10 -0.357733 1 Kr py 17 -0.179184 1 Kr pz + 15 0.172937 1 Kr px 14 0.155861 1 Kr pz + 12 -0.150427 1 Kr px + Vector 20 Occ=0.000000D+00 E= 2.725417D-01 - MO Center= -8.2D-14, 7.8D-15, -5.9D-15, r^2= 3.6D+00 + MO Center= -2.0D-13, 2.5D-14, -2.1D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.262680 1 Kr px 12 -1.098326 1 Kr px - 9 -0.362247 1 Kr px - + 15 1.255217 1 Kr px 12 -1.091835 1 Kr px + 9 -0.360106 1 Kr px 16 -0.155224 1 Kr py + Vector 21 Occ=0.000000D+00 E= 2.725417D-01 - MO Center= -8.0D-15, -8.1D-14, 8.6D-16, r^2= 3.6D+00 + MO Center= -2.7D-14, 5.0D-14, 3.2D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.265685 1 Kr py 13 -1.100940 1 Kr py - 10 -0.363109 1 Kr py - + 17 1.252022 1 Kr pz 14 -1.089055 1 Kr pz + 11 -0.359189 1 Kr pz 16 0.194729 1 Kr py + 13 -0.169383 1 Kr py + Vector 22 Occ=0.000000D+00 E= 2.756925D-01 - MO Center= 8.1D-14, 7.6D-14, 1.5D-13, r^2= 2.7D+00 + MO Center= 2.3D-13, -7.5D-14, -3.0D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.496959 1 Kr s 4 1.907517 1 Kr s 24 -0.683331 1 Kr dxx 27 -0.683331 1 Kr dyy 29 -0.683331 1 Kr dzz 3 -0.300428 1 Kr s 2 0.195293 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.597036D-01 - MO Center= -6.1D-16, 2.5D-16, 1.8D-16, r^2= 1.2D+00 + MO Center= -1.2D-15, 5.7D-16, -8.9D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.927335 1 Kr dxz 24 0.854303 1 Kr dxx - 27 -0.552968 1 Kr dyy 29 -0.301335 1 Kr dzz - 20 -0.208648 1 Kr dxz 18 -0.192216 1 Kr dxx - + 24 0.959478 1 Kr dxx 27 -0.703093 1 Kr dyy + 26 0.305826 1 Kr dxz 29 -0.256385 1 Kr dzz + 28 -0.243886 1 Kr dyz 18 -0.215880 1 Kr dxx + 21 0.158194 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 4.597036D-01 - MO Center= -5.8D-17, 2.9D-16, -1.1D-15, r^2= 1.2D+00 + MO Center= 1.3D-18, -4.1D-16, -2.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.756981 1 Kr dyz 22 -0.395317 1 Kr dyz - + 29 0.958881 1 Kr dzz 27 -0.718068 1 Kr dyy + 28 0.310434 1 Kr dyz 24 -0.240812 1 Kr dxx + 23 -0.215746 1 Kr dzz 25 0.176244 1 Kr dxy + 21 0.161564 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 4.597036D-01 - MO Center= 6.6D-16, -6.6D-16, -7.6D-16, r^2= 1.2D+00 + MO Center= -1.6D-16, 4.1D-16, -5.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.377279 1 Kr dxy 26 0.781571 1 Kr dxz - 29 0.417370 1 Kr dzz 24 -0.335152 1 Kr dxx - 19 -0.309884 1 Kr dxy 20 -0.175852 1 Kr dxz - + 28 1.662633 1 Kr dyz 25 -0.418649 1 Kr dxy + 22 -0.374088 1 Kr dyz 26 0.256029 1 Kr dxz + 29 -0.178172 1 Kr dzz 24 0.150636 1 Kr dxx + Vector 26 Occ=0.000000D+00 E= 4.597036D-01 - MO Center= 8.8D-16, 4.6D-16, 7.3D-16, r^2= 1.2D+00 + MO Center= -3.1D-15, -4.2D-15, 9.7D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.026737 1 Kr dxy 29 -0.743279 1 Kr dzz - 26 -0.631854 1 Kr dxz 27 0.401774 1 Kr dyy - 24 0.341505 1 Kr dxx 19 -0.231014 1 Kr dxy - 23 0.167236 1 Kr dzz - + 25 1.664142 1 Kr dxy 28 0.420758 1 Kr dyz + 19 -0.374428 1 Kr dxy 26 -0.324385 1 Kr dxz + Vector 27 Occ=0.000000D+00 E= 4.597036D-01 - MO Center= -5.6D-16, 1.8D-16, 3.5D-16, r^2= 1.2D+00 + MO Center= 2.7D-16, 1.7D-16, 4.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.113986 1 Kr dxz 27 0.749280 1 Kr dyy - 29 -0.466911 1 Kr dzz 25 -0.390933 1 Kr dxy - 24 -0.282369 1 Kr dxx 20 -0.250644 1 Kr dxz - 21 -0.168586 1 Kr dyy - + 26 1.687974 1 Kr dxz 20 -0.379790 1 Kr dxz + 25 0.372363 1 Kr dxy 24 -0.174470 1 Kr dxx + 27 0.154329 1 Kr dyy + Vector 28 Occ=0.000000D+00 E= 1.734391D+00 - MO Center= 3.6D-18, 2.4D-16, 3.3D-16, r^2= 1.7D+00 + MO Center= 1.0D-16, -1.8D-16, -2.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.073878 1 Kr s 24 -1.979928 1 Kr dxx 27 -1.979928 1 Kr dyy 29 -1.979928 1 Kr dzz 3 -0.956124 1 Kr s 4 -0.494095 1 Kr s 2 -0.159256 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.126281D+00 + MO Center= 2.6D-16, 3.4D-17, 1.8D-16, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.881893 1 Kr px 11 0.511675 1 Kr pz + 10 -0.384653 1 Kr py 6 -0.363935 1 Kr px + 8 -0.211155 1 Kr pz 7 0.158737 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.126281D+00 + MO Center= 1.3D-16, -6.9D-16, 8.8D-17, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.956167 1 Kr py 11 0.508260 1 Kr pz + 7 -0.394586 1 Kr py 8 -0.209746 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.084937D+00 + MO Center= 1.6D-16, -3.0D-18, 2.2D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.957223 1 Kr dxx 23 -0.685362 1 Kr dzz + 21 -0.271861 1 Kr dyy 19 0.189537 1 Kr dxy + + Vector 11 Occ=1.000000D+00 E=-3.084937D+00 + MO Center= -4.4D-17, 1.5D-16, -1.2D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.947493 1 Kr dyy 23 -0.707930 1 Kr dzz + 18 -0.239564 1 Kr dxx 22 -0.195545 1 Kr dyz + + Vector 12 Occ=1.000000D+00 E=-3.084937D+00 + MO Center= 7.9D-18, 2.1D-17, -6.6D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.667743 1 Kr dyz 20 0.378987 1 Kr dxz + + Vector 13 Occ=1.000000D+00 E=-3.084937D+00 + MO Center= 1.8D-17, 3.6D-17, -3.2D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.387901 1 Kr dxy 20 -0.964154 1 Kr dxz + 22 0.257326 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.084937D+00 + MO Center= -1.8D-17, -1.1D-17, -2.4D-19, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.369641 1 Kr dxz 19 0.997936 1 Kr dxy + 22 -0.268083 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-8.115351D-01 + MO Center= -7.4D-16, -2.7D-16, 2.0D-16, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.676317 1 Kr s 3 0.483648 1 Kr s + 5 -0.441492 1 Kr s 2 0.174571 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.376486D-01 + MO Center= -2.2D-16, -2.8D-16, -5.8D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.871971 1 Kr pz 11 0.407992 1 Kr pz + 17 0.265948 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-3.376486D-01 + MO Center= -6.0D-16, -1.1D-16, -1.4D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.873502 1 Kr py 10 0.408708 1 Kr py + 16 0.266414 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-3.376486D-01 + MO Center= -2.9D-15, 3.7D-15, 5.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.881263 1 Kr px 9 0.412340 1 Kr px + 15 0.268782 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 2.725417D-01 + MO Center= 1.1D-14, 6.1D-14, 1.3D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.229043 1 Kr py 13 -1.069067 1 Kr py + 10 -0.352597 1 Kr py 17 0.250289 1 Kr pz + 14 -0.217711 1 Kr pz 15 0.209042 1 Kr px + 12 -0.181833 1 Kr px + + Vector 20 Occ=0.000000D+00 E= 2.725417D-01 + MO Center= -1.8D-13, 1.7D-15, 1.5D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.995534 1 Kr px 12 -0.865952 1 Kr px + 17 -0.791034 1 Kr pz 14 0.688071 1 Kr pz + 9 -0.285606 1 Kr px 11 0.226938 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 2.725417D-01 + MO Center= -7.2D-14, 3.1D-14, -9.3D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.963592 1 Kr pz 14 -0.838168 1 Kr pz + 15 0.762958 1 Kr px 12 -0.663649 1 Kr px + 16 -0.325999 1 Kr py 13 0.283566 1 Kr py + 11 -0.276442 1 Kr pz 9 -0.218883 1 Kr px + + Vector 22 Occ=0.000000D+00 E= 2.756925D-01 + MO Center= 2.5D-13, -9.3D-14, -6.6D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.496959 1 Kr s 4 1.907517 1 Kr s + 24 -0.683331 1 Kr dxx 27 -0.683331 1 Kr dyy + 29 -0.683331 1 Kr dzz 3 -0.300428 1 Kr s + 2 0.195293 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.597036D-01 + MO Center= 3.9D-16, -5.5D-17, -7.2D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.743739 1 Kr dxz 20 -0.392337 1 Kr dxz + 28 -0.212273 1 Kr dyz 25 0.167754 1 Kr dxy + + Vector 24 Occ=0.000000D+00 E= 4.597036D-01 + MO Center= 2.0D-15, -1.5D-16, -2.7D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.888144 1 Kr dxx 27 -0.824509 1 Kr dyy + 28 -0.327719 1 Kr dyz 25 -0.244092 1 Kr dxy + 18 -0.199830 1 Kr dxx 21 0.185513 1 Kr dyy + + Vector 25 Occ=0.000000D+00 E= 4.597036D-01 + MO Center= 5.7D-16, 3.2D-16, -7.2D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.015304 1 Kr dzz 27 -0.549025 1 Kr dyy + 24 -0.466279 1 Kr dxx 23 -0.228441 1 Kr dzz + + Vector 26 Occ=0.000000D+00 E= 4.597036D-01 + MO Center= -1.4D-15, -2.9D-15, -4.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.271373 1 Kr dyz 25 1.146833 1 Kr dxy + 22 -0.286056 1 Kr dyz 19 -0.258035 1 Kr dxy + 27 -0.237394 1 Kr dyy 24 0.177192 1 Kr dxx + + Vector 27 Occ=0.000000D+00 E= 4.597036D-01 + MO Center= 4.0D-16, 3.9D-18, -3.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.305913 1 Kr dxy 28 -1.156624 1 Kr dyz + 19 -0.293827 1 Kr dxy 26 -0.265393 1 Kr dxz + 22 0.260238 1 Kr dyz + + Vector 28 Occ=0.000000D+00 E= 1.734391D+00 + MO Center= 3.3D-17, -2.4D-16, -1.9D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.073878 1 Kr s 24 -1.979928 1 Kr dxx + 27 -1.979928 1 Kr dyy 29 -1.979928 1 Kr dzz + 3 -0.956124 1 Kr s 4 -0.494095 1 Kr s + 2 -0.159256 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.9s wall: 5.9s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 12 + overlap 1.000 1.000 0.679 0.845 0.806 1.000 0.866 0.805 0.801 0.683 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 13 14 15 17 16 18 19 20 + overlap 0.800 0.756 0.616 0.818 1.000 0.732 0.977 0.752 0.942 0.709 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 24 25 27 26 23 28 29 + overlap 0.679 1.000 0.947 0.936 0.816 0.775 0.970 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.87E-4 2.90E-4 2.91E-4 4.86E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.22E-2 6.40E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.49 0.49 0.50 0.50 0.50 0.50 8.34E-2 0.0 0.0 0.0 +dft:xcrho 48 60 72 8.80E-2 9.40E-2 9.80E-2 9.29E-2 9.61E-2 0.10 1.39E-3 0.0 0.0 0.0 +dft:tabcd 48 60 72 0.13 0.13 0.14 0.13 0.14 0.14 1.97E-3 0.0 0.0 0.0 +dft:ebf 48 60 72 3.90E-2 4.17E-2 4.50E-2 4.18E-2 4.27E-2 4.44E-2 6.17E-4 0.0 0.0 0.0 +dft:excf 48 60 72 3.80E-2 4.32E-2 5.00E-2 4.09E-2 4.29E-2 4.40E-2 6.11E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 1.76E-3 1.77E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.53E-5 4.79E-5 5.20E-5 8.66E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 6.00E-3 6.00E-3 4.83E-3 4.83E-3 4.83E-3 8.06E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.49 0.49 0.50 0.50 0.50 0.50 8.35E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.75E-3 6.00E-3 3.66E-3 3.76E-3 3.79E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 6.50E-3 8.00E-3 7.80E-3 7.82E-3 7.82E-3 7.82E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.57 0.57 0.58 0.59 0.59 0.59 0.59 0.0 0.0 0.0 +dft:total 1 1 1 0.59 0.59 0.59 0.60 0.60 0.60 0.60 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.90D+02 + with a timing overhead of 1.95D-04s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 T T T T T 1.000000 1.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -36354,12 +64775,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA11 Method XC Functional + SOGGA11 gradient correction 1.000 + SOGGA11 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -36371,7 +64793,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -36386,7 +64808,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -36395,17 +64817,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA11 (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -36414,215 +64831,532 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 62.8 + Time prior to 1st pass: 62.8 - Time after variat. SCF: 623.6 - Time prior to 1st pass: 623.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.2908658394 -2.75D+03 1.05D-02 7.77D-01 624.5 - d= 0,ls=0.0,diis 2 -2753.2944109925 -3.55D-03 1.46D-03 1.96D-03 625.4 - d= 0,ls=0.0,diis 3 -2753.2944751172 -6.41D-05 9.00D-04 2.53D-04 626.3 - d= 0,ls=0.0,diis 4 -2753.2944990259 -2.39D-05 2.79D-04 2.67D-05 627.2 - d= 0,ls=0.0,diis 5 -2753.2945035408 -4.51D-06 3.40D-06 2.55D-09 628.1 - d= 0,ls=0.0,diis 6 -2753.2945035414 -5.80D-10 2.72D-07 1.96D-11 629.0 + d= 0,ls=0.0,diis 1 -2753.2908627115 -2.75D+03 5.24D-03 1.94D-01 62.9 + 5.24D-03 1.94D-01 + d= 0,ls=0.0,diis 2 -2753.2944078467 -3.55D-03 7.31D-04 4.89D-04 63.0 + 7.31D-04 4.89D-04 + d= 0,ls=0.0,diis 3 -2753.2944751065 -6.73D-05 4.50D-04 6.33D-05 63.0 + 4.50D-04 6.33D-05 + d= 0,ls=0.0,diis 4 -2753.2944990208 -2.39D-05 1.39D-04 6.68D-06 63.1 + 1.39D-04 6.68D-06 + d= 0,ls=0.0,diis 5 -2753.2945035394 -4.52D-06 1.71D-06 6.31D-10 63.2 + 1.71D-06 6.31D-10 + d= 0,ls=0.0,diis 6 -2753.2945035399 -5.81D-10 1.42D-07 5.38D-12 63.3 + 1.42D-07 5.38D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.294503541354 - One electron energy = -3827.056525760393 - Coulomb energy = 1169.166809650992 - Exchange-Corr. energy = -95.404787431952 + Total DFT energy = -2753.294503539937 + One electron energy = -3827.056522665882 + Coulomb energy = 1169.166806420556 + Exchange-Corr. energy = -95.404787294611 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999986490 - Total iterative time = 5.4s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.169717D+00 - MO Center= -2.0D-16, 1.1D-16, 1.5D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.169717D+00 + MO Center= -4.9D-17, 1.5D-16, -5.3D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.838716 1 Kr px 11 -0.674203 1 Kr pz - 6 -0.345242 1 Kr px 8 0.277523 1 Kr pz - 10 0.182807 1 Kr py - - Vector 9 Occ=2.000000D+00 E=-7.169717D+00 - MO Center= 3.7D-18, 4.3D-17, -5.6D-17, r^2= 9.7D-02 + 11 0.675481 1 Kr pz 10 0.621009 1 Kr py + 9 0.591173 1 Kr px 8 -0.278049 1 Kr pz + 7 -0.255627 1 Kr py 6 -0.243346 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.169717D+00 + MO Center= -4.6D-17, 1.3D-17, -3.8D-18, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.796977 1 Kr pz 10 0.529488 1 Kr py - 9 0.525244 1 Kr px 8 -0.328061 1 Kr pz - 7 -0.217954 1 Kr py 6 -0.216207 1 Kr px - - Vector 10 Occ=2.000000D+00 E=-3.087005D+00 - MO Center= 4.2D-17, -3.1D-18, 4.1D-17, r^2= 1.1D-01 + 9 0.895918 1 Kr px 11 -0.584456 1 Kr pz + 6 -0.368788 1 Kr px 8 0.240581 1 Kr pz + 10 -0.217152 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.087005D+00 + MO Center= -1.0D-17, -1.1D-16, 5.6D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.367127 1 Kr dxy 22 1.038509 1 Kr dyz - - Vector 11 Occ=2.000000D+00 E=-3.087005D+00 - MO Center= 7.0D-17, 5.6D-17, -9.4D-17, r^2= 1.1D-01 + 23 0.967591 1 Kr dzz 21 -0.678199 1 Kr dyy + 18 -0.289392 1 Kr dxx + + Vector 11 Occ=1.000000D+00 E=-3.087005D+00 + MO Center= -2.5D-17, -1.6D-17, -1.1D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.370230 1 Kr dyz 19 -1.041065 1 Kr dxy - - Vector 12 Occ=2.000000D+00 E=-3.087005D+00 - MO Center= 1.3D-17, -2.8D-18, -6.4D-17, r^2= 1.1D-01 + 18 0.926463 1 Kr dxx 21 -0.707397 1 Kr dyy + 22 0.343194 1 Kr dyz 23 -0.219066 1 Kr dzz + + Vector 12 Occ=1.000000D+00 E=-3.087005D+00 + MO Center= 7.3D-18, -1.1D-17, 4.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.717135 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.087005D+00 - MO Center= 4.2D-17, -1.7D-18, 1.5D-16, r^2= 1.1D-01 + 22 1.662706 1 Kr dyz 20 0.256350 1 Kr dxz + 18 -0.197327 1 Kr dxx 21 0.159696 1 Kr dyy + + Vector 13 Occ=1.000000D+00 E=-3.087005D+00 + MO Center= -5.9D-17, -8.1D-18, 6.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.872470 1 Kr dzz 18 0.847697 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.087005D+00 - MO Center= 2.0D-17, 8.2D-17, 6.5D-17, r^2= 1.1D-01 + 20 1.662002 1 Kr dxz 19 -0.346367 1 Kr dxy + 22 -0.272075 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.087005D+00 + MO Center= -1.0D-16, 9.8D-17, 2.0D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.993196 1 Kr dyy 18 -0.518008 1 Kr dxx - 23 -0.475189 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-8.229540D-01 - MO Center= 4.1D-17, 4.8D-16, -4.9D-17, r^2= 8.2D-01 + 19 1.682936 1 Kr dxy 20 0.333765 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-8.229540D-01 + MO Center= 9.6D-16, 9.6D-16, -5.6D-16, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.678015 1 Kr s 3 0.456482 1 Kr s + 4 0.678015 1 Kr s 3 0.456481 1 Kr s 5 -0.388380 1 Kr s 2 0.173263 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.529193D-01 - MO Center= -5.6D-16, -3.1D-16, -3.5D-16, r^2= 1.3D+00 + + Vector 16 Occ=1.000000D+00 E=-3.529193D-01 + MO Center= 6.3D-16, 1.3D-16, 1.0D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.567102 1 Kr px 14 0.559789 1 Kr pz - 13 0.366409 1 Kr py 9 0.264077 1 Kr px - 11 0.260671 1 Kr pz 15 0.178381 1 Kr px - 17 0.176080 1 Kr pz 10 0.170622 1 Kr py - - Vector 17 Occ=2.000000D+00 E=-3.529193D-01 - MO Center= 3.9D-16, -7.7D-16, 5.2D-16, r^2= 1.3D+00 + 14 0.858971 1 Kr pz 11 0.399988 1 Kr pz + 17 0.270187 1 Kr pz 13 0.173786 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-3.529193D-01 + MO Center= 7.7D-16, 1.2D-15, -1.1D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.796840 1 Kr py 10 0.371057 1 Kr py - 12 -0.263700 1 Kr px 14 -0.254425 1 Kr pz - 16 0.250644 1 Kr py - - Vector 18 Occ=2.000000D+00 E=-3.529193D-01 - MO Center= -2.9D-16, 6.6D-16, 2.6D-15, r^2= 1.3D+00 + 13 0.811319 1 Kr py 10 0.377799 1 Kr py + 12 -0.296331 1 Kr px 16 0.255199 1 Kr py + 14 -0.152233 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.529193D-01 + MO Center= 3.3D-15, -2.1D-15, 4.3D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -0.625403 1 Kr pz 12 0.614883 1 Kr px - 11 -0.291225 1 Kr pz 9 0.286327 1 Kr px - 17 -0.196719 1 Kr pz 15 0.193410 1 Kr px - + 12 0.824755 1 Kr px 9 0.384055 1 Kr px + 13 0.284227 1 Kr py 15 0.259425 1 Kr px + Vector 19 Occ=0.000000D+00 E= 2.250303D-01 - MO Center= -4.2D-16, 2.6D-15, 2.4D-14, r^2= 3.6D+00 + MO Center= 2.1D-14, 3.2D-15, 5.5D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.262336 1 Kr pz 14 -1.103803 1 Kr pz - 11 -0.362509 1 Kr pz - + 15 1.213766 1 Kr px 12 -1.061333 1 Kr px + 9 -0.348561 1 Kr px 17 0.323081 1 Kr pz + 14 -0.282506 1 Kr pz 16 0.188851 1 Kr py + 13 -0.165134 1 Kr py + Vector 20 Occ=0.000000D+00 E= 2.250303D-01 - MO Center= -3.1D-16, -9.3D-15, 9.9D-16, r^2= 3.6D+00 + MO Center= 8.6D-15, -2.0D-14, -2.1D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.261721 1 Kr py 13 -1.103265 1 Kr py - 10 -0.362332 1 Kr py - + 17 0.889532 1 Kr pz 16 0.829555 1 Kr py + 14 -0.777819 1 Kr pz 13 -0.725374 1 Kr py + 15 -0.365848 1 Kr px 12 0.319902 1 Kr px + 11 -0.255450 1 Kr pz 10 -0.238226 1 Kr py + Vector 21 Occ=0.000000D+00 E= 2.250303D-01 - MO Center= -1.6D-14, 6.3D-16, -4.0D-16, r^2= 3.6D+00 + MO Center= -3.7D-16, -2.7D-15, 2.6D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.269165 1 Kr px 12 -1.109775 1 Kr px - 9 -0.364470 1 Kr px - + 16 0.943105 1 Kr py 17 -0.847128 1 Kr pz + 13 -0.824664 1 Kr py 14 0.740740 1 Kr pz + 10 -0.270834 1 Kr py 11 0.243272 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 2.682351D-01 - MO Center= 1.7D-14, 6.2D-15, -2.4D-14, r^2= 2.8D+00 + MO Center= -2.9D-14, 1.9D-14, 1.3D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.675411 1 Kr s 4 1.876589 1 Kr s 24 -0.771242 1 Kr dxx 27 -0.771242 1 Kr dyy 29 -0.771242 1 Kr dzz 3 -0.321207 1 Kr s 2 0.183914 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.360223D-01 - MO Center= 9.2D-16, -1.4D-15, -4.6D-16, r^2= 1.2D+00 + MO Center= -4.4D-15, 3.2D-16, 1.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.494722 1 Kr dxy 26 0.868544 1 Kr dxz - 19 -0.334943 1 Kr dxy 24 -0.202968 1 Kr dxx - 20 -0.194627 1 Kr dxz - + 24 0.915236 1 Kr dxx 27 -0.838180 1 Kr dyy + 18 -0.205089 1 Kr dxx 21 0.187822 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 4.360223D-01 - MO Center= -2.2D-16, -1.5D-17, 2.3D-17, r^2= 1.2D+00 + MO Center= -1.3D-16, 1.0D-16, 2.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.490328 1 Kr dxz 25 -0.915738 1 Kr dxy - 20 -0.333958 1 Kr dxz 19 0.205202 1 Kr dxy - + 29 0.970804 1 Kr dzz 27 -0.551064 1 Kr dyy + 24 -0.419740 1 Kr dxx 25 0.379134 1 Kr dxy + 26 -0.356816 1 Kr dxz 23 -0.217541 1 Kr dzz + Vector 25 Occ=0.000000D+00 E= 4.360223D-01 - MO Center= 7.3D-17, 1.0D-15, -3.8D-16, r^2= 1.2D+00 + MO Center= -6.0D-16, -1.5D-15, 7.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.762434 1 Kr dyz 22 -0.394933 1 Kr dyz - + 28 1.563633 1 Kr dyz 25 0.655086 1 Kr dxy + 26 -0.412563 1 Kr dxz 22 -0.350385 1 Kr dyz + Vector 26 Occ=0.000000D+00 E= 4.360223D-01 - MO Center= -1.3D-15, -4.9D-18, -1.6D-15, r^2= 1.2D+00 + MO Center= -1.9D-16, 6.7D-16, 5.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.952005 1 Kr dxx 29 -0.713672 1 Kr dzz - 26 0.372356 1 Kr dxz 27 -0.238333 1 Kr dyy - 18 -0.213329 1 Kr dxx 25 0.171123 1 Kr dxy - 23 0.159922 1 Kr dzz - + 25 1.346456 1 Kr dxy 26 1.102387 1 Kr dxz + 19 -0.301719 1 Kr dxy 28 -0.285994 1 Kr dyz + 20 -0.247027 1 Kr dxz + Vector 27 Occ=0.000000D+00 E= 4.360223D-01 - MO Center= 5.9D-17, -7.3D-17, -5.7D-16, r^2= 1.2D+00 + MO Center= -2.6D-16, 3.0D-16, -6.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.984422 1 Kr dyy 29 -0.711800 1 Kr dzz - 24 -0.272622 1 Kr dxx 21 -0.220593 1 Kr dyy - 23 0.159503 1 Kr dzz - + 26 1.265774 1 Kr dxz 25 -0.853219 1 Kr dxy + 28 0.753782 1 Kr dyz 20 -0.283639 1 Kr dxz + 29 0.263499 1 Kr dzz 19 0.191192 1 Kr dxy + 27 -0.179397 1 Kr dyy 22 -0.168910 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 1.661951D+00 - MO Center= 3.8D-17, 2.3D-16, -2.3D-16, r^2= 1.7D+00 + MO Center= -1.4D-16, 4.1D-16, -1.3D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.927603 1 Kr s 24 -1.951348 1 Kr dxx 27 -1.951348 1 Kr dyy 29 -1.951348 1 Kr dzz 3 -0.918732 1 Kr s 4 -0.590728 1 Kr s 2 -0.171560 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.169717D+00 + MO Center= 1.2D-16, -5.4D-17, 1.1D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.962053 1 Kr py 11 -0.515046 1 Kr pz + 7 -0.396011 1 Kr py 8 0.212009 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.169717D+00 + MO Center= -3.5D-17, -1.2D-16, 6.6D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.857116 1 Kr pz 9 0.507786 1 Kr px + 10 0.446002 1 Kr py 8 -0.352816 1 Kr pz + 6 -0.209021 1 Kr px 7 -0.183589 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.087005D+00 + MO Center= 4.4D-17, 3.2D-17, -8.6D-19, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.905000 1 Kr dxx 21 -0.799101 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.087005D+00 + MO Center= 2.2D-17, -5.6D-17, -1.1D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.955633 1 Kr dzz 21 -0.547919 1 Kr dyy + 22 0.429189 1 Kr dyz 18 -0.407714 1 Kr dxx + + Vector 12 Occ=1.000000D+00 E=-3.087005D+00 + MO Center= 7.1D-17, 3.6D-17, -2.8D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.266269 1 Kr dxz 22 1.035120 1 Kr dyz + 19 -0.401449 1 Kr dxy 23 -0.183541 1 Kr dzz + 21 0.170668 1 Kr dyy + + Vector 13 Occ=1.000000D+00 E=-3.087005D+00 + MO Center= -2.8D-17, 5.3D-17, 7.0D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.290700 1 Kr dyz 20 -1.095471 1 Kr dxz + + Vector 14 Occ=1.000000D+00 E=-3.087005D+00 + MO Center= -7.2D-17, -6.1D-17, -1.6D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.666627 1 Kr dxy 20 0.381674 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-8.229540D-01 + MO Center= 9.1D-16, 1.0D-15, -3.6D-16, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.678015 1 Kr s 3 0.456481 1 Kr s + 5 -0.388380 1 Kr s 2 0.173263 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.529193D-01 + MO Center= -1.5D-17, 6.5D-16, -5.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.686402 1 Kr px 13 -0.453733 1 Kr py + 9 0.319630 1 Kr px 14 0.303648 1 Kr pz + 15 0.215906 1 Kr px 10 -0.211285 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-3.529193D-01 + MO Center= -3.8D-16, 1.7D-16, -3.9D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.668331 1 Kr py 14 0.528484 1 Kr pz + 10 0.311215 1 Kr py 11 0.246094 1 Kr pz + 16 0.210222 1 Kr py 12 0.207998 1 Kr px + 17 0.166234 1 Kr pz + + Vector 18 Occ=1.000000D+00 E=-3.529193D-01 + MO Center= -1.2D-15, -1.5D-16, 6.3D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.630656 1 Kr pz 12 -0.504790 1 Kr px + 13 -0.341592 1 Kr py 11 0.293671 1 Kr pz + 9 -0.235061 1 Kr px 17 0.198371 1 Kr pz + 10 -0.159066 1 Kr py 15 -0.158781 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 2.250303D-01 + MO Center= 1.4D-14, 2.8D-15, -1.9D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.000341 1 Kr pz 14 -0.874711 1 Kr pz + 15 -0.765310 1 Kr px 12 0.669197 1 Kr px + 11 -0.287271 1 Kr pz 9 0.219776 1 Kr px + 16 -0.163991 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 2.250303D-01 + MO Center= -5.5D-16, -2.3D-16, -2.7D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.805549 1 Kr py 15 0.711756 1 Kr px + 13 -0.704382 1 Kr py 17 0.676586 1 Kr pz + 12 -0.622369 1 Kr px 14 -0.591616 1 Kr pz + 10 -0.231332 1 Kr py 9 -0.204397 1 Kr px + 11 -0.194297 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 2.250303D-01 + MO Center= 1.9D-14, -2.6D-14, 1.1D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.968232 1 Kr py 13 -0.846635 1 Kr py + 15 -0.721788 1 Kr px 12 0.631141 1 Kr px + 17 -0.393476 1 Kr pz 14 0.344061 1 Kr pz + 10 -0.278050 1 Kr py 9 0.207278 1 Kr px + + Vector 22 Occ=0.000000D+00 E= 2.682351D-01 + MO Center= -3.2D-14, 2.3D-14, 8.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.675411 1 Kr s 4 1.876589 1 Kr s + 24 -0.771242 1 Kr dxx 27 -0.771242 1 Kr dyy + 29 -0.771242 1 Kr dzz 3 -0.321207 1 Kr s + 2 0.183914 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.360223D-01 + MO Center= 1.6D-15, -3.8D-16, 4.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.003308 1 Kr dxx 29 -0.533056 1 Kr dzz + 27 -0.470252 1 Kr dyy 25 0.229612 1 Kr dxy + 18 -0.224825 1 Kr dxx 26 0.186426 1 Kr dxz + + Vector 24 Occ=0.000000D+00 E= 4.360223D-01 + MO Center= -2.2D-16, -2.9D-16, 2.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.179739 1 Kr dxy 26 -1.142386 1 Kr dxz + 28 -0.643779 1 Kr dyz 19 -0.264360 1 Kr dxy + 20 0.255990 1 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.360223D-01 + MO Center= -2.2D-16, -4.8D-16, 1.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.842622 1 Kr dyy 29 -0.732248 1 Kr dzz + 25 0.530426 1 Kr dxy 26 0.525406 1 Kr dxz + 28 0.203875 1 Kr dyz 21 -0.188818 1 Kr dyy + 23 0.164085 1 Kr dzz + + Vector 26 Occ=0.000000D+00 E= 4.360223D-01 + MO Center= -2.2D-16, -8.7D-17, -3.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.288264 1 Kr dyz 25 0.989800 1 Kr dxy + 29 0.358984 1 Kr dzz 22 -0.288679 1 Kr dyz + 26 0.262830 1 Kr dxz 27 -0.251453 1 Kr dyy + 19 -0.221798 1 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.360223D-01 + MO Center= 2.6D-16, -9.9D-17, 1.2D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.196160 1 Kr dxz 28 -0.997828 1 Kr dyz + 25 0.640444 1 Kr dxy 29 0.297472 1 Kr dzz + 20 -0.268040 1 Kr dxz 22 0.223597 1 Kr dyz + 27 -0.207118 1 Kr dyy + + Vector 28 Occ=0.000000D+00 E= 1.661951D+00 + MO Center= -2.3D-16, 3.5D-16, -1.2D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.927603 1 Kr s 24 -1.951348 1 Kr dxx + 27 -1.951348 1 Kr dyy 29 -1.951348 1 Kr dzz + 3 -0.918732 1 Kr s 4 -0.590728 1 Kr s + 2 -0.171560 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 6.0s wall: 6.0s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 5 6 8 9 7 11 + overlap 1.000 1.000 0.729 0.764 0.683 1.000 0.970 0.970 0.988 0.956 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 13 14 15 17 16 18 20 19 + overlap 0.981 0.703 0.749 0.984 1.000 0.750 0.803 0.742 0.765 0.641 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 25 26 27 24 28 29 + overlap 0.737 1.000 0.861 0.721 0.778 0.780 0.952 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.75E-3 2.00E-3 3.19E-4 3.20E-4 3.21E-4 5.35E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.30E-2 6.30E-2 6.39E-2 6.39E-2 6.39E-2 6.39E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.48 0.48 0.48 0.48 0.48 0.48 8.07E-2 0.0 0.0 0.0 +dft:xcrho 42 61 96 9.10E-2 9.45E-2 9.90E-2 9.55E-2 9.66E-2 9.75E-2 1.02E-3 0.0 0.0 0.0 +dft:tabcd 42 61 96 0.13 0.13 0.13 0.13 0.14 0.14 1.47E-3 0.0 0.0 0.0 +dft:ebf 42 61 96 4.20E-2 4.45E-2 4.90E-2 4.07E-2 4.24E-2 4.41E-2 4.59E-4 0.0 0.0 0.0 +dft:excf 42 61 96 2.80E-2 3.00E-2 3.40E-2 2.83E-2 2.87E-2 2.92E-2 3.05E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.75E-3 3.00E-3 1.75E-3 1.75E-3 1.75E-3 1.34E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.34E-5 4.61E-5 5.03E-5 8.38E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.45E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 4.82E-3 4.82E-3 4.82E-3 8.04E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.48 0.48 0.48 0.49 0.49 0.49 8.09E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.00E-3 3.00E-3 3.66E-3 3.76E-3 3.79E-3 4.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.75E-3 7.00E-3 7.83E-3 7.84E-3 7.85E-3 7.85E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.55 0.56 0.56 0.57 0.57 0.57 0.57 0.0 0.0 0.0 +dft:total 1 1 1 0.57 0.57 0.58 0.58 0.58 0.58 0.58 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.58D-04s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.401500 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 T T T T T 1.000000 1.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -36640,12 +65374,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA11-X Method XC Functional + Hartree-Fock (Exact) Exchange 0.402 + SOGGA11-X gradient correction 1.000 + SOGGA11-X Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -36657,7 +65393,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -36672,7 +65408,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -36681,18 +65417,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.40150000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -36701,211 +65431,520 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 63.4 + Time prior to 1st pass: 63.4 - Time after variat. SCF: 629.6 - Time prior to 1st pass: 629.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.2283291215 -2.75D+03 5.48D-03 2.32D-01 630.6 - d= 0,ls=0.0,diis 2 -2753.2306538112 -2.32D-03 1.34D-03 2.83D-04 631.6 - d= 0,ls=0.0,diis 3 -2753.2306985913 -4.48D-05 3.78D-04 8.61D-05 632.6 - d= 0,ls=0.0,diis 4 -2753.2307091395 -1.05D-05 1.39D-05 1.34D-07 633.6 - d= 0,ls=0.0,diis 5 -2753.2307091550 -1.55D-08 1.44D-06 8.55D-10 634.6 + d= 0,ls=0.0,diis 1 -2753.2283287510 -2.75D+03 2.74D-03 5.79D-02 63.5 + 2.74D-03 5.79D-02 + d= 0,ls=0.0,diis 2 -2753.2306534634 -2.32D-03 6.71D-04 7.08D-05 63.5 + 6.71D-04 7.08D-05 + d= 0,ls=0.0,diis 3 -2753.2306985938 -4.51D-05 1.89D-04 2.15D-05 63.6 + 1.89D-04 2.15D-05 + d= 0,ls=0.0,diis 4 -2753.2307091387 -1.05D-05 6.97D-06 3.34D-08 63.7 + 6.97D-06 3.34D-08 + d= 0,ls=0.0,diis 5 -2753.2307091542 -1.55D-08 7.19D-07 2.14D-10 63.8 + 7.19D-07 2.14D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.230709154956 - One electron energy = -3828.052846679091 - Coulomb energy = 1170.208989568122 - Exchange-Corr. energy = -95.386852043987 + Total DFT energy = -2753.230709154177 + One electron energy = -3828.052846165207 + Coulomb energy = 1170.208989033811 + Exchange-Corr. energy = -95.386852022781 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987534 - Total iterative time = 5.0s + Total iterative time = 0.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.653043D+00 - MO Center= 2.1D-16, -4.2D-17, 9.3D-17, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.653043D+00 + MO Center= 1.8D-17, 1.3D-16, 7.3D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.893860 1 Kr py 11 0.460871 1 Kr pz - 9 0.423751 1 Kr px 7 -0.368961 1 Kr py - 8 -0.190235 1 Kr pz 6 -0.174913 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-7.653043D+00 - MO Center= 1.2D-16, 2.7D-16, -2.2D-16, r^2= 9.7D-02 + 9 1.050663 1 Kr px 6 -0.433685 1 Kr px + 11 -0.222911 1 Kr pz 10 0.193313 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.653043D+00 + MO Center= 2.4D-16, -1.9D-16, 4.8D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.969300 1 Kr px 10 -0.496305 1 Kr py - 6 -0.400101 1 Kr px 7 0.204861 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.414780D+00 - MO Center= 3.7D-17, 2.7D-18, -1.3D-17, r^2= 1.1D-01 + 10 0.972331 1 Kr py 11 -0.417157 1 Kr pz + 7 -0.401352 1 Kr py 9 -0.267406 1 Kr px + 8 0.172191 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.414780D+00 + MO Center= 6.3D-17, 1.4D-17, -6.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.666091 1 Kr dxz 19 0.397072 1 Kr dxy - 22 0.176911 1 Kr dyz - - Vector 11 Occ=2.000000D+00 E=-3.414780D+00 - MO Center= 6.4D-17, -1.2D-16, 9.0D-17, r^2= 1.1D-01 + 23 0.983396 1 Kr dzz 18 -0.597949 1 Kr dxx + 21 -0.385447 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.414780D+00 + MO Center= -1.4D-16, 6.9D-17, -1.2D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.183128 1 Kr dxy 22 1.182877 1 Kr dyz - 20 -0.407487 1 Kr dxz - - Vector 12 Occ=2.000000D+00 E=-3.414780D+00 - MO Center= 2.6D-17, -4.0D-17, -3.3D-17, r^2= 1.1D-01 + 20 1.493939 1 Kr dxz 22 -0.776179 1 Kr dyz + 21 -0.205452 1 Kr dyy + + Vector 12 Occ=1.000000D+00 E=-3.414780D+00 + MO Center= -4.9D-17, 9.8D-17, 1.8D-19, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.238755 1 Kr dyz 19 1.186435 1 Kr dxy - 20 -0.151253 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.414780D+00 - MO Center= -1.4D-17, 7.1D-18, 4.5D-17, r^2= 1.1D-01 + 21 0.872151 1 Kr dyy 18 -0.772186 1 Kr dxx + 19 0.338197 1 Kr dxy 20 0.278496 1 Kr dxz + 22 -0.198369 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.414780D+00 + MO Center= -2.5D-17, -5.1D-17, 5.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.990953 1 Kr dzz 21 -0.564099 1 Kr dyy - 18 -0.426855 1 Kr dxx - - Vector 14 Occ=2.000000D+00 E=-3.414780D+00 - MO Center= -2.1D-16, 2.6D-17, 6.6D-18, r^2= 1.1D-01 + 22 1.520884 1 Kr dyz 20 0.804268 1 Kr dxz + + Vector 14 Occ=1.000000D+00 E=-3.414780D+00 + MO Center= -8.3D-17, -1.1D-16, 1.5D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.897852 1 Kr dxx 21 -0.818572 1 Kr dyy - - Vector 15 Occ=2.000000D+00 E=-9.685711D-01 - MO Center= 1.3D-16, 2.4D-16, 2.5D-16, r^2= 8.3D-01 + 19 1.686497 1 Kr dxy 21 -0.189757 1 Kr dyy + + Vector 15 Occ=1.000000D+00 E=-9.685711D-01 + MO Center= 1.5D-16, 8.7D-16, 3.1D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.666045 1 Kr s 3 0.478836 1 Kr s 5 -0.450818 1 Kr s 2 0.171204 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-4.291093D-01 - MO Center= 3.6D-16, -3.9D-17, 3.1D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-4.291093D-01 + MO Center= -1.6D-16, 3.4D-16, 7.7D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.862328 1 Kr pz 11 0.400535 1 Kr pz - 17 0.257759 1 Kr pz 13 0.162892 1 Kr py - - Vector 17 Occ=2.000000D+00 E=-4.291093D-01 - MO Center= -1.6D-16, 1.8D-16, -1.4D-16, r^2= 1.2D+00 + 12 0.782509 1 Kr px 14 -0.416643 1 Kr pz + 9 0.363461 1 Kr px 15 0.233900 1 Kr px + 11 -0.193523 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-4.291093D-01 + MO Center= 7.0D-16, 4.3D-16, 6.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.614242 1 Kr px 13 -0.605841 1 Kr py - 9 0.285304 1 Kr px 10 -0.281402 1 Kr py - 14 0.203954 1 Kr pz 15 0.183604 1 Kr px - 16 -0.181092 1 Kr py - - Vector 18 Occ=2.000000D+00 E=-4.291093D-01 - MO Center= -2.9D-17, -5.9D-17, 8.2D-17, r^2= 1.2D+00 + 14 0.762654 1 Kr pz 12 0.404858 1 Kr px + 11 0.354239 1 Kr pz 17 0.227966 1 Kr pz + 13 -0.200954 1 Kr py 9 0.188049 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-4.291093D-01 + MO Center= 1.7D-16, -7.8D-16, 3.0D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.626776 1 Kr px 13 0.626385 1 Kr py - 9 0.291126 1 Kr px 10 0.290944 1 Kr py - 15 0.187350 1 Kr px 16 0.187233 1 Kr py - + 13 0.863441 1 Kr py 10 0.401052 1 Kr py + 16 0.258092 1 Kr py 14 0.175217 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 3.267370D-01 - MO Center= 9.2D-14, -4.3D-14, 7.3D-14, r^2= 2.8D+00 + MO Center= 4.9D-15, 1.4D-13, -4.0D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.559212 1 Kr s 4 1.902691 1 Kr s 24 -0.714807 1 Kr dxx 27 -0.714807 1 Kr dyy 29 -0.714807 1 Kr dzz 3 -0.315070 1 Kr s 2 0.192495 1 Kr s - + Vector 20 Occ=0.000000D+00 E= 3.329847D-01 - MO Center= 9.0D-16, 1.4D-15, -7.2D-14, r^2= 3.6D+00 + MO Center= -1.2D-14, -5.4D-16, 1.7D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.272195 1 Kr pz 14 -1.102854 1 Kr pz - 11 -0.361435 1 Kr pz - + 15 1.270757 1 Kr px 12 -1.101608 1 Kr px + 9 -0.361026 1 Kr px + Vector 21 Occ=0.000000D+00 E= 3.329847D-01 - MO Center= -9.1D-14, -3.9D-15, -1.6D-15, r^2= 3.6D+00 + MO Center= 4.8D-15, -4.5D-14, 8.9D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.271077 1 Kr px 12 -1.101885 1 Kr px - 9 -0.361117 1 Kr px - + 17 1.129703 1 Kr pz 14 -0.979329 1 Kr pz + 16 -0.582711 1 Kr py 13 0.505147 1 Kr py + 11 -0.320952 1 Kr pz 10 0.165550 1 Kr py + Vector 22 Occ=0.000000D+00 E= 3.329847D-01 - MO Center= -2.1D-15, 4.6D-14, 6.2D-16, r^2= 3.6D+00 + MO Center= 2.4D-15, -9.5D-14, -4.9D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.271099 1 Kr py 13 -1.101904 1 Kr py - 10 -0.361124 1 Kr py - + 16 1.129901 1 Kr py 13 -0.979501 1 Kr py + 17 0.584405 1 Kr pz 14 -0.506615 1 Kr pz + 10 -0.321009 1 Kr py 11 -0.166031 1 Kr pz + Vector 23 Occ=0.000000D+00 E= 5.461812D-01 - MO Center= -2.3D-16, -5.8D-17, -6.1D-18, r^2= 1.2D+00 + MO Center= -3.5D-16, -5.7D-16, 3.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.762677 1 Kr dxy 19 -0.391059 1 Kr dxy - + 24 0.981636 1 Kr dxx 27 -0.725225 1 Kr dyy + 29 -0.256411 1 Kr dzz 18 -0.217781 1 Kr dxx + 21 0.160895 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 5.461812D-01 - MO Center= -3.9D-17, -3.2D-16, 1.3D-16, r^2= 1.2D+00 + MO Center= 1.1D-16, -4.5D-16, -9.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.754232 1 Kr dyz 22 -0.389185 1 Kr dyz - 26 0.186025 1 Kr dxz - + 29 0.985164 1 Kr dzz 27 -0.713581 1 Kr dyy + 24 -0.271583 1 Kr dxx 23 -0.218563 1 Kr dzz + 21 0.158311 1 Kr dyy + Vector 25 Occ=0.000000D+00 E= 5.461812D-01 - MO Center= 1.7D-16, -2.2D-18, 3.8D-16, r^2= 1.2D+00 + MO Center= 5.8D-18, -3.2D-16, 1.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.753926 1 Kr dxz 20 -0.389117 1 Kr dxz - 28 -0.183815 1 Kr dyz - + 28 1.354745 1 Kr dyz 25 0.825802 1 Kr dxy + 26 0.772465 1 Kr dxz 22 -0.300557 1 Kr dyz + 19 -0.183208 1 Kr dxy 20 -0.171375 1 Kr dxz + Vector 26 Occ=0.000000D+00 E= 5.461812D-01 - MO Center= -1.7D-16, 1.4D-16, -8.4D-18, r^2= 1.2D+00 + MO Center= 1.1D-17, -2.2D-17, -2.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.017176 1 Kr dyy 24 -0.560798 1 Kr dxx - 29 -0.456378 1 Kr dzz 21 -0.225665 1 Kr dyy - + 26 1.375730 1 Kr dxz 28 -1.026444 1 Kr dyz + 25 0.400743 1 Kr dxy 20 -0.305213 1 Kr dxz + 22 0.227722 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 5.461812D-01 - MO Center= -5.1D-18, 9.4D-19, -6.1D-17, r^2= 1.2D+00 + MO Center= -5.5D-16, -2.9D-16, 2.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.911269 1 Kr dzz 24 0.850815 1 Kr dxx - 23 0.202170 1 Kr dzz 18 -0.188757 1 Kr dxx - + 25 1.506423 1 Kr dxy 26 -0.790185 1 Kr dxz + 28 -0.468238 1 Kr dyz 19 -0.334207 1 Kr dxy + 20 0.175307 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.873157D+00 - MO Center= -2.3D-16, -1.2D-17, -4.4D-17, r^2= 1.7D+00 + MO Center= -2.8D-17, 4.1D-17, 3.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.018885 1 Kr s 24 -1.968989 1 Kr dxx 27 -1.968989 1 Kr dyy 29 -1.968989 1 Kr dzz 3 -0.947375 1 Kr s 4 -0.526242 1 Kr s 2 -0.160886 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.653043D+00 + MO Center= -9.7D-17, -1.8D-18, -1.0D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.054170 1 Kr py 7 -0.435133 1 Kr py + 9 0.257824 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.653043D+00 + MO Center= 4.2D-17, -3.2D-17, 1.7D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083574 1 Kr pz 8 -0.447270 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.414780D+00 + MO Center= 2.0D-16, -3.3D-17, 9.0D-19, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.976332 1 Kr dxx 21 -0.604807 1 Kr dyy + 23 -0.371525 1 Kr dzz 19 0.220283 1 Kr dxy + + Vector 11 Occ=1.000000D+00 E=-3.414780D+00 + MO Center= -2.8D-17, 3.1D-17, 6.7D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.584301 1 Kr dyz 19 -0.584111 1 Kr dxy + 20 -0.238108 1 Kr dxz + + Vector 12 Occ=1.000000D+00 E=-3.414780D+00 + MO Center= -8.8D-17, -6.2D-17, -1.2D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.597387 1 Kr dxz 22 0.421435 1 Kr dyz + 19 0.371287 1 Kr dxy 21 0.160373 1 Kr dyy + 23 -0.152374 1 Kr dzz + + Vector 13 Occ=1.000000D+00 E=-3.414780D+00 + MO Center= 2.5D-17, -4.4D-17, 6.0D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.904570 1 Kr dzz 21 -0.748846 1 Kr dyy + 19 0.278622 1 Kr dxy 20 0.275429 1 Kr dxz + 18 -0.155724 1 Kr dxx + + Vector 14 Occ=1.000000D+00 E=-3.414780D+00 + MO Center= 3.0D-17, -1.4D-16, 4.2D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.536201 1 Kr dxy 20 -0.529588 1 Kr dxz + 22 0.519962 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-9.685711D-01 + MO Center= 2.7D-16, 1.2D-15, 1.0D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.666045 1 Kr s 3 0.478836 1 Kr s + 5 -0.450818 1 Kr s 2 0.171204 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-4.291093D-01 + MO Center= -1.7D-16, 3.7D-16, 3.3D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.803609 1 Kr pz 11 0.373261 1 Kr pz + 12 -0.295941 1 Kr px 17 0.240207 1 Kr pz + 13 -0.229273 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-4.291093D-01 + MO Center= 7.2D-16, 4.1D-17, 5.7D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.656495 1 Kr px 13 -0.591278 1 Kr py + 9 0.304929 1 Kr px 10 -0.274638 1 Kr py + 15 0.196233 1 Kr px 16 -0.176739 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-4.291093D-01 + MO Center= 5.2D-17, -2.6D-16, 2.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.619482 1 Kr py 12 0.517076 1 Kr px + 14 0.367162 1 Kr pz 10 0.287738 1 Kr py + 9 0.240172 1 Kr px 16 0.185170 1 Kr py + 11 0.170540 1 Kr pz 15 0.154560 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 3.267370D-01 + MO Center= 2.8D-14, 1.2D-13, -5.5D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.559212 1 Kr s 4 1.902691 1 Kr s + 24 -0.714807 1 Kr dxx 27 -0.714807 1 Kr dyy + 29 -0.714807 1 Kr dzz 3 -0.315070 1 Kr s + 2 0.192495 1 Kr s + + Vector 20 Occ=0.000000D+00 E= 3.329847D-01 + MO Center= -1.4D-15, 1.6D-16, 1.5D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.236224 1 Kr px 12 -1.071671 1 Kr px + 9 -0.351215 1 Kr px 16 -0.293098 1 Kr py + 13 0.254084 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 3.329847D-01 + MO Center= -2.0D-15, -2.8D-14, 8.6D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.207848 1 Kr pz 14 -1.047073 1 Kr pz + 16 -0.399511 1 Kr py 13 0.346332 1 Kr py + 11 -0.343154 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 3.329847D-01 + MO Center= -2.5D-14, -9.6D-14, -3.2D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.172027 1 Kr py 13 -1.016019 1 Kr py + 17 0.394028 1 Kr pz 14 -0.341579 1 Kr pz + 10 -0.332977 1 Kr py 15 0.300429 1 Kr px + 12 -0.260439 1 Kr px + + Vector 23 Occ=0.000000D+00 E= 5.461812D-01 + MO Center= -4.1D-16, 3.0D-17, 1.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.937273 1 Kr dxx 29 -0.814766 1 Kr dzz + 18 -0.207939 1 Kr dxx 23 0.180760 1 Kr dzz + + Vector 24 Occ=0.000000D+00 E= 5.461812D-01 + MO Center= -2.3D-16, -1.5D-16, -6.8D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.010204 1 Kr dyy 29 -0.611952 1 Kr dzz + 24 -0.398253 1 Kr dxx 21 -0.224119 1 Kr dyy + + Vector 25 Occ=0.000000D+00 E= 5.461812D-01 + MO Center= 1.6D-16, -4.3D-16, -2.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.536392 1 Kr dyz 25 -0.864308 1 Kr dxy + 22 -0.340856 1 Kr dyz 19 0.191751 1 Kr dxy + + Vector 26 Occ=0.000000D+00 E= 5.461812D-01 + MO Center= -3.2D-16, -4.3D-16, -3.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.243620 1 Kr dxy 26 0.994599 1 Kr dxz + 28 0.757848 1 Kr dyz 19 -0.275903 1 Kr dxy + 20 -0.220657 1 Kr dxz 22 -0.168132 1 Kr dyz + + Vector 27 Occ=0.000000D+00 E= 5.461812D-01 + MO Center= 2.2D-16, 2.0D-16, -2.1D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.455675 1 Kr dxz 25 -0.901638 1 Kr dxy + 28 -0.425079 1 Kr dyz 20 -0.322949 1 Kr dxz + 19 0.200033 1 Kr dxy + + Vector 28 Occ=0.000000D+00 E= 1.873157D+00 + MO Center= -1.2D-16, 1.0D-16, 2.5D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.018885 1 Kr s 24 -1.968989 1 Kr dxx + 27 -1.968989 1 Kr dyy 29 -1.968989 1 Kr dzz + 3 -0.947375 1 Kr s 4 -0.526242 1 Kr s + 2 -0.160886 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.7s wall: 5.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 7 8 13 + overlap 1.000 1.000 0.809 0.642 0.803 1.000 0.941 0.901 0.843 0.844 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 10 11 14 15 16 16 18 19 20 + overlap 0.654 0.809 0.735 0.846 1.000 0.719 0.686 0.827 1.000 0.962 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 26 27 27 28 29 + overlap 0.986 0.954 0.782 0.779 0.907 0.668 0.741 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 7.50E-4 1.00E-3 2.43E-4 2.45E-4 2.47E-4 4.94E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.27E-2 6.40E-2 6.39E-2 6.39E-2 6.39E-2 6.39E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.40 0.40 0.40 0.40 0.40 0.40 8.10E-2 0.0 0.0 0.0 +dft:xcrho 45 50 55 7.50E-2 7.85E-2 8.10E-2 7.71E-2 8.05E-2 8.36E-2 1.52E-3 0.0 0.0 0.0 +dft:tabcd 45 50 55 0.11 0.11 0.11 0.11 0.11 0.12 2.13E-3 0.0 0.0 0.0 +dft:ebf 45 50 55 3.20E-2 3.67E-2 4.20E-2 3.41E-2 3.53E-2 3.70E-2 6.72E-4 0.0 0.0 0.0 +dft:excf 45 50 55 2.30E-2 2.42E-2 2.60E-2 2.26E-2 2.39E-2 2.48E-2 4.51E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.50E-3 2.00E-3 1.50E-3 1.50E-3 1.50E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.90E-5 4.32E-5 8.63E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 1.20E-3 1.21E-3 1.21E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 4.02E-3 4.02E-3 4.02E-3 8.05E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.40 0.40 0.40 0.41 0.41 0.41 8.11E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.50E-3 4.00E-3 3.08E-3 3.17E-3 3.19E-3 4.20E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 6.50E-3 8.00E-3 7.61E-3 7.63E-3 7.63E-3 7.63E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.48 0.48 0.48 0.49 0.49 0.49 0.49 0.0 0.0 0.0 +dft:total 1 1 1 0.49 0.49 0.50 0.50 0.50 0.50 0.50 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.63D-04s + + + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.079966 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F T F T T 1.000000 1.000000 + 47 F F F T F 0.000000 0.358830 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -36923,12 +65962,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SSB-D Method XC Functional + Slater Exchange Functional 1.080 local + SSB-1 Exchange Functional 1.000 non-local + KT1 gradient correction 0.359 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + simplified PBE Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -36940,7 +65983,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -36955,7 +65998,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -36964,17 +66007,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SSB-D (M Swart, M Sola, FM Bickelhaupt, J.Chem.Phys. 131, 094103 (2009) doi:10.1063/1.3213193) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -36983,217 +66021,526 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 63.9 + Time prior to 1st pass: 63.9 - Time after variat. SCF: 635.3 - Time prior to 1st pass: 635.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795598 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2757.9810419263 -2.76D+03 8.91D-03 1.34D-01 636.2 - d= 0,ls=0.0,diis 2 -2757.9821502252 -1.11D-03 4.19D-03 2.37D-03 637.0 - d= 0,ls=0.0,diis 3 -2757.9823287275 -1.79D-04 1.71D-03 1.34D-03 637.9 - d= 0,ls=0.0,diis 4 -2757.9825256717 -1.97D-04 2.70D-05 2.22D-07 638.7 - d= 0,ls=0.0,diis 5 -2757.9825257140 -4.23D-08 3.94D-07 4.25D-11 639.6 + d= 0,ls=0.0,diis 1 -2757.9810416730 -2.76D+03 4.45D-03 3.35D-02 64.0 + 4.45D-03 3.35D-02 + d= 0,ls=0.0,diis 2 -2757.9821499736 -1.11D-03 2.09D-03 5.94D-04 64.1 + 2.09D-03 5.94D-04 + d= 0,ls=0.0,diis 3 -2757.9823287347 -1.79D-04 8.57D-04 3.35D-04 64.1 + 8.57D-04 3.35D-04 + d= 0,ls=0.0,diis 4 -2757.9825256709 -1.97D-04 1.35D-05 5.56D-08 64.2 + 1.35D-05 5.56D-08 + d= 0,ls=0.0,diis 5 -2757.9825257131 -4.22D-08 1.97D-07 1.06D-11 64.3 + 1.97D-07 1.06D-11 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -2757.982525713982 - One electron energy = -3828.630419613354 - Coulomb energy = 1170.830212805394 - Exchange-Corr. energy = -100.182318906022 + Total DFT energy = -2757.982525713125 + One electron energy = -3828.630419424187 + Coulomb energy = 1170.830212608566 + Exchange-Corr. energy = -100.182318897504 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987465 - Total iterative time = 4.3s + Total iterative time = 0.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.257541D+00 - MO Center= -2.7D-16, 7.4D-17, 4.2D-17, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.257541D+00 + MO Center= 6.7D-17, -2.3D-16, -1.1D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.995330 1 Kr pz 9 -0.429073 1 Kr px - 8 -0.409624 1 Kr pz 6 0.176583 1 Kr px - - Vector 9 Occ=2.000000D+00 E=-7.257541D+00 - MO Center= 1.7D-16, -1.7D-16, 1.1D-16, r^2= 9.7D-02 + 9 0.750745 1 Kr px 11 -0.687140 1 Kr pz + 10 -0.399597 1 Kr py 6 -0.308966 1 Kr px + 8 0.282789 1 Kr pz 7 0.164453 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.257541D+00 + MO Center= -1.0D-16, 2.2D-16, -2.4D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.019296 1 Kr py 7 -0.419487 1 Kr py - 9 -0.394920 1 Kr px 6 0.162528 1 Kr px - - Vector 10 Occ=2.000000D+00 E=-3.178260D+00 - MO Center= -3.9D-19, -4.4D-17, -5.2D-17, r^2= 1.1D-01 + 9 0.790898 1 Kr px 11 0.700699 1 Kr pz + 6 -0.325491 1 Kr px 8 -0.288370 1 Kr pz + 10 0.280995 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.178260D+00 + MO Center= 1.6D-16, -6.8D-17, -1.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.722735 1 Kr dyz - - Vector 11 Occ=2.000000D+00 E=-3.178260D+00 - MO Center= -3.3D-18, 4.7D-17, -1.7D-17, r^2= 1.1D-01 + 18 0.875641 1 Kr dxx 21 -0.779282 1 Kr dyy + 22 -0.445413 1 Kr dyz + + Vector 11 Occ=1.000000D+00 E=-3.178260D+00 + MO Center= -8.4D-17, 4.9D-17, 2.3D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.631233 1 Kr dxy 20 -0.554145 1 Kr dxz - - Vector 12 Occ=2.000000D+00 E=-3.178260D+00 - MO Center= -4.8D-18, -1.7D-17, -5.2D-17, r^2= 1.1D-01 + 23 0.947845 1 Kr dzz 21 -0.610962 1 Kr dyy + 22 0.411832 1 Kr dyz 18 -0.336882 1 Kr dxx + 19 0.157486 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.178260D+00 + MO Center= -6.9D-17, -3.4D-17, 4.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.631323 1 Kr dxz 19 0.554464 1 Kr dxy - - Vector 13 Occ=2.000000D+00 E=-3.178260D+00 - MO Center= 2.2D-17, -4.0D-18, 1.7D-17, r^2= 1.1D-01 + 22 1.601352 1 Kr dyz 18 0.320725 1 Kr dxx + 23 -0.262677 1 Kr dzz 20 0.232897 1 Kr dxz + + Vector 13 Occ=1.000000D+00 E=-3.178260D+00 + MO Center= -1.6D-16, 3.9D-18, 4.3D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.994693 1 Kr dxx 23 -0.506540 1 Kr dzz - 21 -0.488153 1 Kr dyy - - Vector 14 Occ=2.000000D+00 E=-3.178260D+00 - MO Center= 6.1D-19, -7.8D-17, 6.3D-17, r^2= 1.1D-01 + 20 1.674270 1 Kr dxz 19 -0.320526 1 Kr dxy + 22 -0.183514 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.178260D+00 + MO Center= -1.3D-16, -2.9D-17, 8.6D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.866727 1 Kr dyy 23 -0.856215 1 Kr dzz - - Vector 15 Occ=2.000000D+00 E=-8.228324D-01 - MO Center= 8.5D-17, -2.4D-16, -3.4D-16, r^2= 8.2D-01 + 19 1.685105 1 Kr dxy 20 0.324331 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-8.228324D-01 + MO Center= -1.6D-15, 3.0D-16, -2.2D-16, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.680657 1 Kr s 3 0.454499 1 Kr s 5 -0.420061 1 Kr s 2 0.172314 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.489444D-01 - MO Center= -1.8D-16, 5.2D-17, -5.1D-17, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.489444D-01 + MO Center= -8.7D-16, -4.0D-16, -7.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.820321 1 Kr py 10 0.378073 1 Kr py - 12 0.326936 1 Kr px 16 0.246032 1 Kr py - 9 0.150680 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-3.489444D-01 - MO Center= -6.0D-16, 3.9D-16, 2.3D-16, r^2= 1.2D+00 + 14 0.804346 1 Kr pz 11 0.370710 1 Kr pz + 13 -0.330587 1 Kr py 17 0.241240 1 Kr pz + 12 0.169029 1 Kr px 10 -0.152362 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-3.489444D-01 + MO Center= -7.9D-16, 2.6D-16, -2.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.610370 1 Kr px 14 -0.613236 1 Kr pz - 9 0.281309 1 Kr px 11 -0.282631 1 Kr pz - 13 -0.190316 1 Kr py 15 0.183063 1 Kr px - 17 -0.183923 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-3.489444D-01 - MO Center= 1.8D-16, -1.9D-16, 1.5D-16, r^2= 1.2D+00 + 12 0.629958 1 Kr px 13 0.611427 1 Kr py + 9 0.290337 1 Kr px 10 0.281796 1 Kr py + 15 0.188938 1 Kr px 16 0.183380 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-3.489444D-01 + MO Center= 1.3D-15, -1.1D-15, -1.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.635418 1 Kr pz 12 0.552622 1 Kr px - 11 0.292854 1 Kr pz 13 -0.275106 1 Kr py - 9 0.254695 1 Kr px 17 0.190575 1 Kr pz - 15 0.165743 1 Kr px - + 12 0.599510 1 Kr px 13 -0.549272 1 Kr py + 14 -0.351736 1 Kr pz 9 0.276304 1 Kr px + 10 -0.253151 1 Kr py 15 0.179806 1 Kr px + 16 -0.164738 1 Kr py 11 -0.162109 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 2.625860D-01 - MO Center= -7.1D-15, -5.1D-14, -2.3D-15, r^2= 3.6D+00 + MO Center= -3.1D-14, 1.0D-14, -5.9D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.260045 1 Kr py 13 -1.092921 1 Kr py - 10 -0.355822 1 Kr py 15 0.168880 1 Kr px - + 15 1.189167 1 Kr px 12 -1.031443 1 Kr px + 16 -0.392294 1 Kr py 13 0.340263 1 Kr py + 9 -0.335807 1 Kr px 17 0.225291 1 Kr pz + 14 -0.195410 1 Kr pz + Vector 20 Occ=0.000000D+00 E= 2.625860D-01 - MO Center= -3.6D-14, 3.4D-15, 1.0D-14, r^2= 3.6D+00 + MO Center= -6.9D-15, -1.8D-14, 4.8D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.208717 1 Kr px 12 -1.048401 1 Kr px - 17 -0.368896 1 Kr pz 9 -0.341328 1 Kr px - 14 0.319968 1 Kr pz - + 16 1.150092 1 Kr py 13 -0.997551 1 Kr py + 15 0.440036 1 Kr px 12 -0.381672 1 Kr px + 10 -0.324772 1 Kr py 17 -0.320040 1 Kr pz + 14 0.277592 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 2.625860D-01 - MO Center= 3.2D-14, -8.7D-15, 1.1D-13, r^2= 3.6D+00 + MO Center= -1.3D-14, 4.6D-14, 1.5D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.216614 1 Kr pz 14 -1.055250 1 Kr pz - 15 0.359513 1 Kr px 11 -0.343557 1 Kr pz - 12 -0.311830 1 Kr px - + 17 1.210614 1 Kr pz 14 -1.050046 1 Kr pz + 16 0.377045 1 Kr py 11 -0.341863 1 Kr pz + 13 -0.327036 1 Kr py + Vector 22 Occ=0.000000D+00 E= 2.708330D-01 - MO Center= 1.1D-14, 5.5D-14, -1.2D-13, r^2= 2.8D+00 + MO Center= 5.2D-14, -3.8D-14, -1.5D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.542987 1 Kr s 4 1.901851 1 Kr s 24 -0.705324 1 Kr dxx 27 -0.705324 1 Kr dyy 29 -0.705324 1 Kr dzz 3 -0.319313 1 Kr s 2 0.191997 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.443237D-01 - MO Center= -3.1D-17, -1.6D-16, -1.2D-16, r^2= 1.2D+00 + MO Center= 4.4D-16, 1.1D-16, -2.0D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.920622 1 Kr dzz 27 -0.809461 1 Kr dyy - 25 -0.211780 1 Kr dxy 23 -0.201567 1 Kr dzz - 21 0.177229 1 Kr dyy 28 0.165499 1 Kr dyz - + 24 0.926719 1 Kr dxx 27 -0.820821 1 Kr dyy + 18 -0.202902 1 Kr dxx 21 0.179716 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 4.443237D-01 - MO Center= -2.7D-17, -8.8D-17, 1.9D-17, r^2= 1.2D+00 + MO Center= -1.9D-16, 1.3D-16, 1.2D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.305522 1 Kr dyz 25 -0.839084 1 Kr dxy - 26 0.793419 1 Kr dxz 22 -0.285840 1 Kr dyz - 19 0.183714 1 Kr dxy 20 -0.173716 1 Kr dxz - + 29 0.996123 1 Kr dzz 27 -0.587527 1 Kr dyy + 24 -0.408597 1 Kr dxx 26 -0.244358 1 Kr dxz + 23 -0.218098 1 Kr dzz 28 0.174041 1 Kr dyz + Vector 25 Occ=0.000000D+00 E= 4.443237D-01 - MO Center= 1.1D-16, -1.2D-16, -7.8D-18, r^2= 1.2D+00 + MO Center= 9.4D-17, 3.9D-16, 9.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.320759 1 Kr dxz 28 -1.088162 1 Kr dyz - 25 -0.430846 1 Kr dxy 20 -0.289176 1 Kr dxz - 22 0.238249 1 Kr dyz - + 26 1.402459 1 Kr dxz 25 0.854047 1 Kr dxy + 28 -0.563309 1 Kr dyz 20 -0.307064 1 Kr dxz + 19 -0.186991 1 Kr dxy 29 0.185272 1 Kr dzz + Vector 26 Occ=0.000000D+00 E= 4.443237D-01 - MO Center= 6.2D-16, 1.1D-15, 5.1D-16, r^2= 1.2D+00 + MO Center= 2.3D-16, 5.1D-17, 9.6D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.476235 1 Kr dxy 26 0.853566 1 Kr dxz - 28 0.447261 1 Kr dyz 19 -0.323217 1 Kr dxy - 20 -0.186885 1 Kr dxz - + 28 1.373576 1 Kr dyz 26 0.925410 1 Kr dxz + 25 -0.597404 1 Kr dxy 22 -0.300740 1 Kr dyz + 20 -0.202615 1 Kr dxz + Vector 27 Occ=0.000000D+00 E= 4.443237D-01 - MO Center= 2.6D-16, -3.7D-17, 1.5D-16, r^2= 1.2D+00 + MO Center= 4.0D-16, -4.6D-16, 2.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.012164 1 Kr dxx 27 -0.605683 1 Kr dyy - 29 -0.406481 1 Kr dzz 18 -0.221610 1 Kr dxx - + 25 1.416872 1 Kr dxy 28 0.927771 1 Kr dyz + 26 -0.480707 1 Kr dxz 19 -0.310219 1 Kr dxy + 22 -0.203132 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 1.737200D+00 - MO Center= -4.3D-17, 3.2D-17, -5.8D-16, r^2= 1.7D+00 + MO Center= -3.0D-16, 7.4D-17, -3.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.037679 1 Kr s 24 -1.973228 1 Kr dxx 27 -1.973228 1 Kr dyy 29 -1.973228 1 Kr dzz 3 -0.937451 1 Kr s 4 -0.521695 1 Kr s 2 -0.159939 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.257541D+00 + MO Center= 2.6D-16, -6.2D-17, 7.4D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.982268 1 Kr px 10 0.466746 1 Kr py + 6 -0.404249 1 Kr px 7 -0.192087 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.257541D+00 + MO Center= -3.6D-19, 1.5D-16, -4.0D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.914913 1 Kr pz 10 -0.574641 1 Kr py + 8 -0.376529 1 Kr pz 7 0.236491 1 Kr py + 9 0.167865 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.178260D+00 + MO Center= -8.7D-17, 5.5D-18, -1.1D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.903178 1 Kr dxx 23 -0.810684 1 Kr dzz + + Vector 11 Occ=1.000000D+00 E=-3.178260D+00 + MO Center= -1.3D-17, -5.3D-17, -1.1D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.635020 1 Kr dyz 21 -0.277577 1 Kr dyy + 19 0.253533 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.178260D+00 + MO Center= 2.8D-17, 1.2D-16, 9.4D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.933599 1 Kr dyy 23 -0.552770 1 Kr dzz + 22 0.425796 1 Kr dyz 18 -0.380829 1 Kr dxx + 19 0.338208 1 Kr dxy 20 0.170326 1 Kr dxz + + Vector 13 Occ=1.000000D+00 E=-3.178260D+00 + MO Center= 1.2D-17, -2.3D-17, 1.2D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.510604 1 Kr dxy 20 0.700560 1 Kr dxz + 22 -0.317752 1 Kr dyz 21 -0.177949 1 Kr dyy + + Vector 14 Occ=1.000000D+00 E=-3.178260D+00 + MO Center= 6.9D-17, 1.9D-17, -3.4D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.563670 1 Kr dxz 19 -0.712313 1 Kr dxy + + Vector 15 Occ=1.000000D+00 E=-8.228324D-01 + MO Center= -1.0D-15, 1.8D-16, 1.2D-16, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.680657 1 Kr s 3 0.454499 1 Kr s + 5 -0.420061 1 Kr s 2 0.172314 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.489444D-01 + MO Center= 3.9D-16, -7.1D-16, 4.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.638408 1 Kr px 13 -0.561318 1 Kr py + 9 0.294232 1 Kr px 10 -0.258702 1 Kr py + 14 -0.249375 1 Kr pz 15 0.191472 1 Kr px + 16 -0.168351 1 Kr py + + Vector 17 Occ=1.000000D+00 E=-3.489444D-01 + MO Center= -8.6D-16, -5.1D-16, 1.9D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.634850 1 Kr py 12 0.605771 1 Kr px + 10 0.292592 1 Kr py 9 0.279190 1 Kr px + 16 0.190405 1 Kr py 15 0.181684 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-3.489444D-01 + MO Center= -2.2D-16, 3.3D-16, -1.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.841311 1 Kr pz 11 0.387747 1 Kr pz + 13 -0.258299 1 Kr py 17 0.252327 1 Kr pz + + Vector 19 Occ=0.000000D+00 E= 2.625860D-01 + MO Center= -2.3D-15, 3.9D-15, -1.4D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.046837 1 Kr py 13 -0.907991 1 Kr py + 15 -0.584190 1 Kr px 12 0.506707 1 Kr px + 17 -0.426171 1 Kr pz 14 0.369647 1 Kr pz + 10 -0.295615 1 Kr py 9 0.164968 1 Kr px + + Vector 20 Occ=0.000000D+00 E= 2.625860D-01 + MO Center= -1.6D-14, -1.1D-14, -4.5D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.026659 1 Kr px 12 -0.890490 1 Kr px + 16 0.692117 1 Kr py 13 -0.600319 1 Kr py + 17 0.292768 1 Kr pz 9 -0.289917 1 Kr px + 14 -0.253937 1 Kr pz 10 -0.195446 1 Kr py + + Vector 21 Occ=0.000000D+00 E= 2.625860D-01 + MO Center= -3.6D-14, 1.6D-14, 8.9D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.162512 1 Kr pz 14 -1.008324 1 Kr pz + 15 -0.472716 1 Kr px 12 0.410018 1 Kr px + 11 -0.328280 1 Kr pz 16 0.209462 1 Kr py + 13 -0.181681 1 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.708330D-01 + MO Center= 5.6D-14, -8.6D-15, -8.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.542987 1 Kr s 4 1.901851 1 Kr s + 24 -0.705324 1 Kr dxx 27 -0.705324 1 Kr dyy + 29 -0.705324 1 Kr dzz 3 -0.319313 1 Kr s + 2 0.191997 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.443237D-01 + MO Center= 3.9D-17, 1.2D-17, 1.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.898563 1 Kr dxx 29 -0.862383 1 Kr dzz + 18 -0.196737 1 Kr dxx 23 0.188816 1 Kr dzz + + Vector 24 Occ=0.000000D+00 E= 4.443237D-01 + MO Center= 2.8D-16, -7.3D-17, 6.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.016577 1 Kr dyy 29 -0.536357 1 Kr dzz + 24 -0.480220 1 Kr dxx 21 -0.222576 1 Kr dyy + + Vector 25 Occ=0.000000D+00 E= 4.443237D-01 + MO Center= -3.5D-16, 2.4D-16, -3.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.441095 1 Kr dxz 28 -0.877511 1 Kr dyz + 25 -0.515263 1 Kr dxy 20 -0.315523 1 Kr dxz + 22 0.192128 1 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.443237D-01 + MO Center= 5.4D-16, 1.3D-16, -3.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.531788 1 Kr dxy 28 -0.874009 1 Kr dyz + 19 -0.335380 1 Kr dxy 22 0.191361 1 Kr dyz + + Vector 27 Occ=0.000000D+00 E= 4.443237D-01 + MO Center= 5.0D-17, 6.0D-17, -1.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.248642 1 Kr dyz 26 1.019014 1 Kr dxz + 25 0.710437 1 Kr dxy 22 -0.273386 1 Kr dyz + 20 -0.223110 1 Kr dxz 19 -0.155548 1 Kr dxy + + Vector 28 Occ=0.000000D+00 E= 1.737200D+00 + MO Center= -2.4D-16, 8.3D-17, -2.1D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.037679 1 Kr s 24 -1.973228 1 Kr dxx + 27 -1.973228 1 Kr dyy 29 -1.973228 1 Kr dzz + 3 -0.937451 1 Kr s 4 -0.521695 1 Kr s + 2 -0.159939 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 5.0s wall: 5.0s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 3 6 9 7 8 12 + overlap 1.000 1.000 0.625 0.839 0.736 1.000 0.828 0.889 0.826 0.735 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 14 13 15 18 17 16 19 20 + overlap 0.689 0.894 0.950 0.927 1.000 0.993 0.999 0.992 0.742 0.713 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 24 23 25 27 25 28 29 + overlap 0.949 1.000 0.790 0.776 0.671 0.719 0.720 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.39E-4 2.42E-4 2.44E-4 4.87E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.25E-2 6.40E-2 6.43E-2 6.43E-2 6.43E-2 6.43E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.41 0.42 0.42 0.42 0.42 0.42 8.42E-2 0.0 0.0 0.0 +dft:xcrho 35 50 70 7.70E-2 7.95E-2 8.10E-2 7.81E-2 8.01E-2 8.17E-2 1.17E-3 0.0 0.0 0.0 +dft:tabcd 35 50 70 0.10 0.11 0.12 0.11 0.11 0.12 1.70E-3 0.0 0.0 0.0 +dft:ebf 35 50 70 3.30E-2 3.65E-2 3.90E-2 3.39E-2 3.55E-2 3.70E-2 5.29E-4 0.0 0.0 0.0 +dft:excf 35 50 70 3.80E-2 3.97E-2 4.10E-2 3.77E-2 3.83E-2 3.91E-2 5.58E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 1.52E-3 1.52E-3 1.52E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.98E-5 4.12E-5 4.36E-5 8.73E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 1.21E-3 1.21E-3 1.21E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 4.02E-3 4.02E-3 4.02E-3 8.04E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.41 0.42 0.42 0.42 0.42 0.42 8.44E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.00E-3 4.00E-3 3.05E-3 3.13E-3 3.16E-3 4.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 6.25E-3 8.00E-3 7.76E-3 7.76E-3 7.77E-3 7.77E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.50 0.50 0.50 0.51 0.51 0.51 0.51 0.0 0.0 0.0 +dft:total 1 1 1 0.51 0.52 0.52 0.53 0.53 0.53 0.53 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.30D-04s + + + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.250000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F T T F 0.000000 -0.250000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F T 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -37212,19 +66559,23 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 1.000 + CAM-PBE96 Exchange Functional -0.250 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.33 Short-Range HF : T - + Grid Information ---------------- Grid used for XC integration: medium @@ -37236,7 +66587,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -37251,7 +66602,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -37260,25 +66611,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.25000000 Hartree-Fock Exchange - 1.00000000 HSE (J Heyd, GE Scuseria, M Ernzerhof, J.Chem.Phys. 118, 8207 (2003) doi:10.1063/1.2204597) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.33 - Short-Range HF : T - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -37287,225 +66625,522 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 64.4 + Time prior to 1st pass: 64.4 - Time after variat. SCF: 639.8 - Time prior to 1st pass: 639.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12799390 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.0088648880 -2.75D+03 7.12D-03 3.86D-01 640.5 - d= 0,ls=0.0,diis 2 -2753.0118456207 -2.98D-03 1.91D-03 5.07D-04 641.2 - d= 0,ls=0.0,diis 3 -2753.0118965623 -5.09D-05 7.63D-04 2.09D-04 641.9 - d= 0,ls=0.0,diis 4 -2753.0119297623 -3.32D-05 4.77D-05 2.28D-06 642.6 - d= 0,ls=0.0,diis 5 -2753.0119299396 -1.77D-07 4.09D-07 1.38D-10 643.2 + d= 0,ls=0.0,diis 1 -2753.0088646597 -2.75D+03 3.56D-03 9.66D-02 64.5 + 3.56D-03 9.66D-02 + d= 0,ls=0.0,diis 2 -2753.0118453750 -2.98D-03 9.57D-04 1.27D-04 64.6 + 9.57D-04 1.27D-04 + d= 0,ls=0.0,diis 3 -2753.0118965636 -5.12D-05 3.81D-04 5.22D-05 64.7 + 3.81D-04 5.22D-05 + d= 0,ls=0.0,diis 4 -2753.0119297633 -3.32D-05 2.39D-05 5.69D-07 64.8 + 2.39D-05 5.69D-07 + d= 0,ls=0.0,diis 5 -2753.0119299405 -1.77D-07 2.05D-07 3.46D-11 64.9 + 2.05D-07 3.46D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2753.011929939602 - One electron energy = -3827.815451503418 - Coulomb energy = 1169.958536452937 - Exchange-Corr. energy = -95.155014889121 + Total DFT energy = -2753.011929940457 + One electron energy = -3827.815451461327 + Coulomb energy = 1169.958536417080 + Exchange-Corr. energy = -95.155014896210 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987182 - Total iterative time = 3.4s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.415219D+00 - MO Center= -1.4D-17, -1.7D-16, 1.2D-16, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.415219D+00 + MO Center= 8.8D-17, 2.9D-17, 1.2D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.783580 1 Kr py 9 -0.549871 1 Kr px - 11 -0.523541 1 Kr pz 7 -0.323270 1 Kr py - 6 0.226852 1 Kr px 8 0.215989 1 Kr pz - - Vector 9 Occ=2.000000D+00 E=-7.415219D+00 - MO Center= 2.1D-18, -8.1D-17, 2.1D-16, r^2= 9.7D-02 + 9 0.980532 1 Kr px 10 0.431988 1 Kr py + 6 -0.404523 1 Kr px 11 0.205897 1 Kr pz + 7 -0.178219 1 Kr py + + Vector 9 Occ=1.000000D+00 E=-7.415219D+00 + MO Center= 2.0D-16, -1.8D-16, 9.2D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.942283 1 Kr px 10 0.466150 1 Kr py - 6 -0.388743 1 Kr px 11 -0.291989 1 Kr pz - 7 -0.192312 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.247299D+00 - MO Center= -5.2D-18, -2.4D-17, 7.7D-18, r^2= 1.1D-01 + 10 0.928722 1 Kr py 11 -0.482920 1 Kr pz + 7 -0.383149 1 Kr py 9 -0.307756 1 Kr px + 8 0.199231 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.247299D+00 + MO Center= 6.3D-17, -3.6D-17, 5.0D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.661520 1 Kr dyz 19 0.364580 1 Kr dxy - 20 0.265048 1 Kr dxz - - Vector 11 Occ=2.000000D+00 E=-3.247299D+00 - MO Center= 3.0D-17, 5.5D-17, 2.5D-20, r^2= 1.1D-01 + 18 0.984999 1 Kr dxx 23 -0.513142 1 Kr dzz + 21 -0.471857 1 Kr dyy 20 0.194657 1 Kr dxz + + Vector 11 Occ=1.000000D+00 E=-3.247299D+00 + MO Center= 1.1D-17, -3.3D-18, -4.5D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.662505 1 Kr dxy 22 -0.397076 1 Kr dyz - 20 0.201046 1 Kr dxz - - Vector 12 Occ=2.000000D+00 E=-3.247299D+00 - MO Center= 1.8D-16, -1.4D-17, -4.6D-17, r^2= 1.1D-01 + 22 1.584739 1 Kr dyz 20 -0.633554 1 Kr dxz + 19 0.209196 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.247299D+00 + MO Center= 2.7D-17, 4.4D-17, -5.7D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.688904 1 Kr dxz 19 -0.255404 1 Kr dxy - 22 -0.213636 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.247299D+00 - MO Center= -1.4D-17, 5.6D-17, 1.0D-16, r^2= 1.1D-01 + 21 0.794315 1 Kr dyy 20 0.758941 1 Kr dxz + 23 -0.718156 1 Kr dzz 22 0.273553 1 Kr dyz + + Vector 13 Occ=1.000000D+00 E=-3.247299D+00 + MO Center= 2.9D-17, 1.2D-17, -4.9D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.963189 1 Kr dxx 23 -0.693419 1 Kr dzz - 21 -0.269770 1 Kr dyy - - Vector 14 Occ=2.000000D+00 E=-3.247299D+00 - MO Center= 1.2D-17, -6.1D-17, -3.0D-17, r^2= 1.1D-01 + 20 1.385945 1 Kr dxz 22 0.592220 1 Kr dyz + 23 0.451345 1 Kr dzz 21 -0.366633 1 Kr dyy + + Vector 14 Occ=1.000000D+00 E=-3.247299D+00 + MO Center= -1.1D-16, 3.2D-17, 1.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.956446 1 Kr dyy 23 -0.711666 1 Kr dzz - 18 -0.244780 1 Kr dxx - - Vector 15 Occ=2.000000D+00 E=-8.635560D-01 - MO Center= -6.5D-16, 1.7D-16, 2.0D-16, r^2= 8.2D-01 + 19 1.701931 1 Kr dxy 20 0.167214 1 Kr dxz + 22 -0.163955 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-8.635560D-01 + MO Center= 1.4D-17, -1.4D-16, -8.5D-17, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.676269 1 Kr s 3 0.476694 1 Kr s 5 -0.429264 1 Kr s 2 0.172642 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-3.592957D-01 - MO Center= -3.6D-16, -2.7D-16, -5.9D-17, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-3.592957D-01 + MO Center= 4.9D-16, 8.5D-16, -3.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.795372 1 Kr pz 13 0.382944 1 Kr py - 11 0.370162 1 Kr pz 17 0.241969 1 Kr pz - 10 0.178220 1 Kr py - - Vector 17 Occ=2.000000D+00 E=-3.592957D-01 - MO Center= 2.0D-16, 2.0D-16, -2.2D-16, r^2= 1.2D+00 + 12 0.706131 1 Kr px 14 -0.467613 1 Kr pz + 9 0.328630 1 Kr px 13 0.250859 1 Kr py + 11 -0.217625 1 Kr pz 15 0.214820 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.592957D-01 + MO Center= 4.0D-17, 1.4D-16, 4.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.882523 1 Kr px 9 0.410722 1 Kr px - 15 0.268482 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-3.592957D-01 - MO Center= -1.7D-15, -1.2D-16, 1.9D-15, r^2= 1.2D+00 + 14 0.694118 1 Kr pz 12 0.519579 1 Kr px + 11 0.323039 1 Kr pz 9 0.241810 1 Kr px + 17 0.211165 1 Kr pz 13 -0.168671 1 Kr py + 15 0.158067 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-3.592957D-01 + MO Center= 2.1D-16, -3.5D-16, 1.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.795953 1 Kr py 14 -0.382434 1 Kr pz - 10 0.370433 1 Kr py 16 0.242146 1 Kr py - 11 -0.177983 1 Kr pz - + 13 0.829959 1 Kr py 10 0.386259 1 Kr py + 14 0.282402 1 Kr pz 16 0.252491 1 Kr py + Vector 19 Occ=0.000000D+00 E= 2.768784D-01 - MO Center= -2.1D-14, 2.6D-14, -1.2D-13, r^2= 3.6D+00 + MO Center= 1.1D-14, 4.3D-15, -9.2D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.221973 1 Kr pz 14 -1.062459 1 Kr pz - 11 -0.348818 1 Kr pz 16 -0.271819 1 Kr py - 13 0.236337 1 Kr py 15 0.223766 1 Kr px - 12 -0.194556 1 Kr px - + 15 1.187455 1 Kr px 12 -1.032446 1 Kr px + 16 0.446686 1 Kr py 13 -0.388377 1 Kr py + 9 -0.338965 1 Kr px + Vector 20 Occ=0.000000D+00 E= 2.768784D-01 - MO Center= -1.2D-13, 2.5D-14, 2.6D-14, r^2= 3.6D+00 + MO Center= -4.6D-15, 1.2D-14, 5.9D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.215224 1 Kr px 12 -1.056590 1 Kr px - 9 -0.346892 1 Kr px 17 -0.278335 1 Kr pz - 16 -0.250871 1 Kr py 14 0.242001 1 Kr pz - 13 0.218123 1 Kr py - + 16 1.069640 1 Kr py 13 -0.930011 1 Kr py + 17 0.586462 1 Kr pz 14 -0.509906 1 Kr pz + 15 -0.359317 1 Kr px 12 0.312412 1 Kr px + 10 -0.305334 1 Kr py 11 -0.167409 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 2.768784D-01 - MO Center= -1.7D-14, -7.0D-14, -1.3D-14, r^2= 3.6D+00 + MO Center= -6.2D-15, 1.2D-14, -2.5D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.216698 1 Kr py 13 -1.057872 1 Kr py - 10 -0.347313 1 Kr py 15 0.300558 1 Kr px - 12 -0.261324 1 Kr px 17 0.215608 1 Kr pz - 14 -0.187463 1 Kr pz - + 17 1.125006 1 Kr pz 14 -0.978150 1 Kr pz + 16 -0.522989 1 Kr py 13 0.454719 1 Kr py + 11 -0.321139 1 Kr pz 15 0.279318 1 Kr px + 12 -0.242856 1 Kr px + Vector 22 Occ=0.000000D+00 E= 2.812048D-01 - MO Center= 1.6D-13, 2.0D-14, 1.0D-13, r^2= 2.8D+00 + MO Center= -1.2D-15, -2.7D-14, 2.0D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.533291 1 Kr s 4 1.902527 1 Kr s 24 -0.700942 1 Kr dxx 27 -0.700942 1 Kr dyy 29 -0.700942 1 Kr dzz 3 -0.309901 1 Kr s 2 0.192841 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 4.747164D-01 - MO Center= -6.2D-17, -3.3D-16, -4.5D-16, r^2= 1.2D+00 + MO Center= 1.9D-16, 1.5D-16, 1.4D-18, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.551346 1 Kr dyz 25 -0.729557 1 Kr dxy - 22 -0.345336 1 Kr dyz 24 -0.238413 1 Kr dxx - 19 0.162403 1 Kr dxy 27 0.158369 1 Kr dyy - + 24 0.955064 1 Kr dxx 27 -0.784173 1 Kr dyy + 18 -0.212601 1 Kr dxx 21 0.174560 1 Kr dyy + 29 -0.170891 1 Kr dzz + Vector 24 Occ=0.000000D+00 E= 4.747164D-01 - MO Center= -5.3D-16, -1.9D-16, -1.8D-16, r^2= 1.2D+00 + MO Center= 7.0D-17, -3.1D-16, 7.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.552869 1 Kr dxy 28 0.765773 1 Kr dyz - 19 -0.345675 1 Kr dxy 26 -0.305474 1 Kr dxz - 22 -0.170464 1 Kr dyz - + 29 1.001629 1 Kr dzz 27 -0.650360 1 Kr dyy + 24 -0.351269 1 Kr dxx 23 -0.222967 1 Kr dzz + Vector 25 Occ=0.000000D+00 E= 4.747164D-01 - MO Center= 1.4D-15, 3.5D-18, 1.2D-15, r^2= 1.2D+00 + MO Center= 2.9D-16, -7.7D-17, -1.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.667210 1 Kr dxz 20 -0.371128 1 Kr dxz - 29 -0.290434 1 Kr dzz 25 0.227642 1 Kr dxy - 27 0.193207 1 Kr dyy - + 26 1.590206 1 Kr dxz 25 0.746867 1 Kr dxy + 20 -0.353987 1 Kr dxz 19 -0.166256 1 Kr dxy + 28 0.165774 1 Kr dyz + Vector 26 Occ=0.000000D+00 E= 4.747164D-01 - MO Center= 5.4D-16, 4.7D-16, -3.5D-16, r^2= 1.2D+00 + MO Center= -9.6D-16, -1.2D-15, 6.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.975852 1 Kr dxx 27 -0.598765 1 Kr dyy - 29 -0.377087 1 Kr dzz 25 -0.331063 1 Kr dxy - 28 0.304249 1 Kr dyz 18 -0.217229 1 Kr dxx - + 25 1.594909 1 Kr dxy 26 -0.734217 1 Kr dxz + 19 -0.355034 1 Kr dxy 20 0.163440 1 Kr dxz + 28 -0.160372 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 4.747164D-01 - MO Center= -3.7D-17, -3.7D-16, -3.3D-16, r^2= 1.2D+00 + MO Center= -3.3D-17, 2.7D-16, -1.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.895575 1 Kr dzz 27 -0.785439 1 Kr dyy - 26 0.484614 1 Kr dxz 23 -0.199359 1 Kr dzz - 21 0.174842 1 Kr dyy - + 28 1.747294 1 Kr dyz 22 -0.388955 1 Kr dyz + 26 -0.217452 1 Kr dxz + Vector 28 Occ=0.000000D+00 E= 1.775641D+00 - MO Center= 1.6D-16, 2.5D-16, 1.0D-16, r^2= 1.7D+00 + MO Center= 2.2D-17, -2.2D-17, 5.6D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.044679 1 Kr s 24 -1.974348 1 Kr dxx 27 -1.974348 1 Kr dyy 29 -1.974348 1 Kr dzz 3 -0.947243 1 Kr s 4 -0.513991 1 Kr s 2 -0.160430 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.415219D+00 + MO Center= 1.4D-16, -8.2D-18, -3.8D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.782955 1 Kr py 11 -0.744006 1 Kr pz + 7 -0.323012 1 Kr py 8 0.306943 1 Kr pz + 9 -0.154554 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.415219D+00 + MO Center= 1.0D-16, 3.4D-17, 2.1D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.853564 1 Kr px 10 0.549069 1 Kr py + 11 0.400501 1 Kr pz 6 -0.352142 1 Kr px + 7 -0.226521 1 Kr py 8 -0.165229 1 Kr pz + + Vector 10 Occ=1.000000D+00 E=-3.247299D+00 + MO Center= -4.1D-17, 3.9D-18, 5.6D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.934913 1 Kr dzz 18 -0.756959 1 Kr dxx + 21 -0.177954 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.247299D+00 + MO Center= -3.3D-17, 5.9D-17, -2.4D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.950666 1 Kr dyy 18 -0.620405 1 Kr dxx + 23 -0.330261 1 Kr dzz 22 0.303868 1 Kr dyz + 20 -0.230419 1 Kr dxz 19 0.152220 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.247299D+00 + MO Center= -1.3D-17, 5.8D-19, -2.7D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.612794 1 Kr dyz 19 0.425741 1 Kr dxy + 20 -0.223606 1 Kr dxz 21 -0.204902 1 Kr dyy + + Vector 13 Occ=1.000000D+00 E=-3.247299D+00 + MO Center= 1.0D-17, 9.8D-18, -2.8D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.621690 1 Kr dxz 19 -0.392861 1 Kr dxy + 22 0.372191 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.247299D+00 + MO Center= -2.8D-17, 3.4D-17, 1.6D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.613939 1 Kr dxy 20 0.474370 1 Kr dxz + 22 -0.363403 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-8.635560D-01 + MO Center= -6.2D-17, 4.1D-16, -1.5D-16, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.676269 1 Kr s 3 0.476694 1 Kr s + 5 -0.429264 1 Kr s 2 0.172642 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-3.592957D-01 + MO Center= -5.1D-18, -6.3D-16, 7.7D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.637405 1 Kr py 12 0.604267 1 Kr px + 10 0.296645 1 Kr py 9 0.281223 1 Kr px + 16 0.193912 1 Kr py 15 0.183831 1 Kr px + + Vector 17 Occ=1.000000D+00 E=-3.592957D-01 + MO Center= -1.6D-17, 7.6D-17, -2.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.756479 1 Kr pz 13 -0.367379 1 Kr py + 11 0.352062 1 Kr pz 12 0.270157 1 Kr px + 17 0.230137 1 Kr pz 10 -0.170976 1 Kr py + + Vector 18 Occ=1.000000D+00 E=-3.592957D-01 + MO Center= -1.2D-17, 6.0D-17, -3.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.584885 1 Kr px 13 -0.488836 1 Kr py + 14 -0.446276 1 Kr pz 9 0.272203 1 Kr px + 10 -0.227502 1 Kr py 11 -0.207695 1 Kr pz + 15 0.177934 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 2.768784D-01 + MO Center= 9.6D-14, -1.3D-13, 4.4D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.025269 1 Kr py 13 -0.891432 1 Kr py + 15 -0.751651 1 Kr px 12 0.653531 1 Kr px + 10 -0.292668 1 Kr py 9 0.214563 1 Kr px + + Vector 20 Occ=0.000000D+00 E= 2.768784D-01 + MO Center= 5.8D-14, 4.3D-14, 9.4D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.014892 1 Kr px 12 -0.882410 1 Kr px + 16 0.749075 1 Kr py 13 -0.651291 1 Kr py + 9 -0.289706 1 Kr px 10 -0.213827 1 Kr py + 17 0.161420 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 2.768784D-01 + MO Center= -5.9D-15, -2.7D-15, 4.9D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.260991 1 Kr pz 14 -1.096383 1 Kr pz + 11 -0.359956 1 Kr pz + + Vector 22 Occ=0.000000D+00 E= 2.812048D-01 + MO Center= -1.5D-13, 9.0D-14, -6.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.533291 1 Kr s 4 1.902527 1 Kr s + 24 -0.700942 1 Kr dxx 27 -0.700942 1 Kr dyy + 29 -0.700942 1 Kr dzz 3 -0.309901 1 Kr s + 2 0.192841 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.747164D-01 + MO Center= -6.7D-17, 1.8D-17, -4.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.757727 1 Kr dxz 20 -0.391278 1 Kr dxz + + Vector 24 Occ=0.000000D+00 E= 4.747164D-01 + MO Center= -5.8D-17, -3.1D-16, 4.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.932470 1 Kr dyy 29 -0.813791 1 Kr dzz + 21 -0.207572 1 Kr dyy 23 0.181154 1 Kr dzz + + Vector 25 Occ=0.000000D+00 E= 4.747164D-01 + MO Center= 6.4D-16, 2.2D-17, -4.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.011713 1 Kr dxx 29 -0.606292 1 Kr dzz + 27 -0.405421 1 Kr dyy 18 -0.225212 1 Kr dxx + + Vector 26 Occ=0.000000D+00 E= 4.747164D-01 + MO Center= 1.6D-16, 5.3D-16, -6.1D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.654220 1 Kr dxy 28 -0.601967 1 Kr dyz + 19 -0.368236 1 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.747164D-01 + MO Center= 1.8D-16, 2.3D-16, 5.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.654965 1 Kr dyz 25 0.602305 1 Kr dxy + 22 -0.368402 1 Kr dyz + + Vector 28 Occ=0.000000D+00 E= 1.775641D+00 + MO Center= -2.0D-16, 1.8D-16, -4.0D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.044679 1 Kr s 24 -1.974348 1 Kr dxx + 27 -1.974348 1 Kr dyy 29 -1.974348 1 Kr dzz + 3 -0.947243 1 Kr s 4 -0.513991 1 Kr s + 2 -0.160430 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 3.6s wall: 3.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 9 8 10 + overlap 1.000 1.000 0.845 0.873 0.721 1.000 0.924 0.972 0.953 0.774 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 11 13 14 15 16 17 18 20 19 + overlap 0.941 0.666 0.819 0.972 1.000 0.696 0.932 0.762 0.943 0.834 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 25 24 23 26 27 28 29 + overlap 0.874 1.000 0.891 0.882 0.886 0.877 0.933 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.44E-4 2.48E-4 2.49E-4 4.98E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.30E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.53 0.53 0.54 0.54 0.54 0.54 0.11 0.0 0.0 0.0 +dft:xcrho 45 50 55 7.40E-2 7.85E-2 8.30E-2 7.78E-2 8.01E-2 8.38E-2 1.52E-3 0.0 0.0 0.0 +dft:tabcd 45 50 55 0.11 0.11 0.12 0.11 0.11 0.12 2.10E-3 0.0 0.0 0.0 +dft:ebf 45 50 55 3.50E-2 3.75E-2 3.90E-2 3.49E-2 3.56E-2 3.60E-2 6.54E-4 0.0 0.0 0.0 +dft:excf 45 50 55 4.70E-2 5.12E-2 5.50E-2 4.89E-2 5.13E-2 5.32E-2 9.68E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.75E-3 3.00E-3 1.50E-3 1.50E-3 1.50E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.77E-5 3.99E-5 4.34E-5 8.68E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.20E-3 1.20E-3 1.20E-3 1.20E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 4.00E-3 5.00E-3 4.03E-3 4.03E-3 4.03E-3 8.06E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.53 0.54 0.54 0.54 0.54 0.54 0.11 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 2.00E-3 3.00E-3 3.06E-3 3.14E-3 3.17E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.25E-3 8.00E-3 7.77E-3 7.79E-3 7.79E-3 7.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.61 0.61 0.62 0.62 0.62 0.62 0.62 0.0 0.0 0.0 +dft:total 1 1 1 0.62 0.63 0.63 0.64 0.64 0.64 0.64 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.30D-04s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F T T T 0.000000 1.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -37524,19 +67159,22 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12g(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 0.34 Gamma : 1.52 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -37548,7 +67186,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -37563,7 +67201,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -37572,31 +67210,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-S12g (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.86124355 C8 coefficient - 1.20250451 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 0.34 - Gamma : 1.52 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -37605,212 +67224,507 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 65.0 + Time prior to 1st pass: 65.0 - Time after variat. SCF: 643.4 - Time prior to 1st pass: 643.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12799390 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.2834237197 -2.75D+03 6.58D-03 3.33D-01 644.1 - d= 0,ls=0.0,diis 2 -2753.2859605754 -2.54D-03 9.79D-04 2.27D-04 644.8 - d= 0,ls=0.0,diis 3 -2753.2859864768 -2.59D-05 3.11D-04 3.54D-05 645.5 - d= 0,ls=0.0,diis 4 -2753.2859913014 -4.82D-06 4.33D-05 1.21D-06 646.2 - d= 0,ls=0.0,diis 5 -2753.2859914278 -1.26D-07 1.45D-06 1.07D-09 646.9 + d= 0,ls=0.0,diis 1 -2753.2834235728 -2.75D+03 3.29D-03 8.33D-02 65.1 + 3.29D-03 8.33D-02 + d= 0,ls=0.0,diis 2 -2753.2859604179 -2.54D-03 4.89D-04 5.68D-05 65.2 + 4.89D-04 5.68D-05 + d= 0,ls=0.0,diis 3 -2753.2859864768 -2.61D-05 1.55D-04 8.86D-06 65.4 + 1.55D-04 8.86D-06 + d= 0,ls=0.0,diis 4 -2753.2859913015 -4.82D-06 2.16D-05 3.02D-07 65.5 + 2.16D-05 3.02D-07 + d= 0,ls=0.0,diis 5 -2753.2859914277 -1.26D-07 7.33D-07 2.76D-10 65.6 + 7.33D-07 2.76D-10 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -2753.285991427825 - One electron energy = -3827.831849274861 - Coulomb energy = 1169.976935688740 - Exchange-Corr. energy = -95.431077841704 + Total DFT energy = -2753.285991427670 + One electron energy = -3827.831842483048 + Coulomb energy = 1169.976928617520 + Exchange-Corr. energy = -95.431077562142 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 35.999999987466 - Total iterative time = 3.4s + Total iterative time = 0.5s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.437619D+00 - MO Center= -1.6D-16, -2.5D-16, 9.5D-17, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.437619D+00 + MO Center= -1.3D-16, -3.3D-16, -1.8D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.067254 1 Kr py 7 -0.440403 1 Kr py - 11 -0.225397 1 Kr pz - - Vector 9 Occ=2.000000D+00 E=-7.437619D+00 - MO Center= -2.2D-16, 1.1D-17, 1.3D-16, r^2= 9.7D-02 + 10 0.881945 1 Kr py 9 0.622073 1 Kr px + 7 -0.363935 1 Kr py 6 -0.256699 1 Kr px + 11 0.158589 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.437619D+00 + MO Center= 1.6D-16, 2.6D-16, -3.5D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.089992 1 Kr px 6 -0.449786 1 Kr px - - Vector 10 Occ=2.000000D+00 E=-3.317582D+00 - MO Center= 1.1D-16, -2.6D-17, -1.0D-17, r^2= 1.1D-01 + 11 1.074060 1 Kr pz 8 -0.443212 1 Kr pz + 10 -0.190618 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.317582D+00 + MO Center= 1.0D-17, 3.7D-16, 4.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.970472 1 Kr dxx 21 -0.671788 1 Kr dyy - 23 -0.298684 1 Kr dzz - - Vector 11 Occ=2.000000D+00 E=-3.317582D+00 - MO Center= 3.9D-17, 5.7D-17, -7.0D-17, r^2= 1.1D-01 + 21 0.878670 1 Kr dyy 23 -0.841972 1 Kr dzz + + Vector 11 Occ=1.000000D+00 E=-3.317582D+00 + MO Center= -5.6D-17, -2.6D-18, 1.3D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.948159 1 Kr dzz 21 -0.732747 1 Kr dyy - 18 -0.215412 1 Kr dxx - - Vector 12 Occ=2.000000D+00 E=-3.317582D+00 - MO Center= 9.0D-17, 2.6D-17, -1.9D-16, r^2= 1.1D-01 + 18 0.993414 1 Kr dxx 23 -0.528488 1 Kr dzz + 21 -0.464925 1 Kr dyy + + Vector 12 Occ=1.000000D+00 E=-3.317582D+00 + MO Center= 3.1D-17, -5.7D-17, -1.7D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.475155 1 Kr dyz 19 -0.740418 1 Kr dxy - 20 0.490256 1 Kr dxz - - Vector 13 Occ=2.000000D+00 E=-3.317582D+00 - MO Center= 1.7D-17, -5.7D-18, -4.5D-17, r^2= 1.1D-01 + 22 1.571402 1 Kr dyz 20 -0.694673 1 Kr dxz + + Vector 13 Occ=1.000000D+00 E=-3.317582D+00 + MO Center= -7.1D-17, -1.9D-17, 1.2D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.612776 1 Kr dxz 22 -0.592423 1 Kr dyz - - Vector 14 Occ=2.000000D+00 E=-3.317582D+00 - MO Center= 8.4D-17, -2.1D-17, 3.5D-17, r^2= 1.1D-01 + 20 1.571064 1 Kr dxz 22 0.681723 1 Kr dyz + 19 0.177943 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.317582D+00 + MO Center= 5.9D-17, 5.1D-17, -1.2D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.550418 1 Kr dxy 22 0.661517 1 Kr dyz - 20 0.351074 1 Kr dxz - - Vector 15 Occ=2.000000D+00 E=-9.427593D-01 - MO Center= -4.6D-17, 8.8D-17, 4.7D-16, r^2= 8.3D-01 + 19 1.708862 1 Kr dxy 22 -0.174934 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-9.427593D-01 + MO Center= -2.5D-16, -1.4D-17, 3.6D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.665063 1 Kr s 3 0.469918 1 Kr s 5 -0.438463 1 Kr s 2 0.172244 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-4.173122D-01 - MO Center= -2.8D-15, -7.9D-16, 7.0D-16, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-4.173122D-01 + MO Center= -2.7D-16, -2.3D-16, -1.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.870950 1 Kr py 10 0.405466 1 Kr py - 16 0.261241 1 Kr py - - Vector 17 Occ=2.000000D+00 E=-4.173122D-01 - MO Center= -5.0D-16, -6.3D-16, -5.6D-17, r^2= 1.2D+00 + 14 0.883211 1 Kr pz 11 0.411174 1 Kr pz + 17 0.264919 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-4.173122D-01 + MO Center= 2.9D-16, 1.1D-15, 1.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.827465 1 Kr px 9 0.385222 1 Kr px - 14 0.314120 1 Kr pz 15 0.248198 1 Kr px - - Vector 18 Occ=2.000000D+00 E=-4.173122D-01 - MO Center= 3.9D-16, -7.7D-16, -3.5D-16, r^2= 1.2D+00 + 13 0.856207 1 Kr py 10 0.398603 1 Kr py + 16 0.256819 1 Kr py 12 -0.216779 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-4.173122D-01 + MO Center= 3.9D-16, 9.3D-17, -2.1D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.817399 1 Kr pz 11 0.380536 1 Kr pz - 12 -0.303072 1 Kr px 17 0.245179 1 Kr pz - 13 0.157534 1 Kr py - + 12 0.858693 1 Kr px 9 0.399760 1 Kr px + 15 0.257565 1 Kr px 13 0.217794 1 Kr py + Vector 19 Occ=0.000000D+00 E= 3.174293D-01 - MO Center= 5.9D-15, -7.3D-14, -2.9D-16, r^2= 3.6D+00 + MO Center= -3.7D-14, -1.3D-13, 4.3D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.267973 1 Kr py 13 -1.099835 1 Kr py - 10 -0.360927 1 Kr py - + 16 1.221735 1 Kr py 13 -1.059729 1 Kr py + 15 0.352676 1 Kr px 10 -0.347766 1 Kr py + 12 -0.305910 1 Kr px + Vector 20 Occ=0.000000D+00 E= 3.174293D-01 - MO Center= 3.4D-14, 3.2D-15, -1.2D-14, r^2= 3.6D+00 + MO Center= -3.5D-14, 1.0D-14, -3.2D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.200263 1 Kr px 12 -1.041104 1 Kr px - 17 -0.409918 1 Kr pz 14 0.355561 1 Kr pz - 9 -0.341654 1 Kr px - + 15 1.218944 1 Kr px 12 -1.057308 1 Kr px + 9 -0.346971 1 Kr px 16 -0.348152 1 Kr py + 13 0.301986 1 Kr py + Vector 21 Occ=0.000000D+00 E= 3.174293D-01 - MO Center= -1.9D-14, -1.1D-15, -5.5D-14, r^2= 3.6D+00 + MO Center= 1.3D-14, -9.9D-15, -1.8D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.204462 1 Kr pz 14 -1.044746 1 Kr pz - 15 0.408824 1 Kr px 12 -0.354612 1 Kr px - 11 -0.342849 1 Kr pz - + 17 1.266994 1 Kr pz 14 -1.098987 1 Kr pz + 11 -0.360649 1 Kr pz + Vector 22 Occ=0.000000D+00 E= 3.254185D-01 - MO Center= -2.1D-14, 7.1D-14, 6.7D-14, r^2= 2.8D+00 + MO Center= 5.9D-14, 1.3D-13, 1.8D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.573967 1 Kr s 4 1.900744 1 Kr s 24 -0.722165 1 Kr dxx 27 -0.722165 1 Kr dyy 29 -0.722165 1 Kr dzz 3 -0.316831 1 Kr s 2 0.192151 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.270831D-01 - MO Center= 1.8D-16, 1.4D-16, -9.0D-16, r^2= 1.2D+00 + MO Center= -1.3D-17, -3.7D-16, -2.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.731694 1 Kr dyz 22 -0.384761 1 Kr dyz - 25 -0.339621 1 Kr dxy - + 29 0.942517 1 Kr dzz 27 -0.807064 1 Kr dyy + 23 -0.209415 1 Kr dzz 21 0.179319 1 Kr dyy + Vector 24 Occ=0.000000D+00 E= 5.270831D-01 - MO Center= 1.9D-15, 5.3D-16, 5.2D-16, r^2= 1.2D+00 + MO Center= -3.1D-16, -1.2D-15, 1.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.713591 1 Kr dxy 19 -0.380738 1 Kr dxy - 28 0.329227 1 Kr dyz 26 0.267006 1 Kr dxz - + 24 1.010121 1 Kr dxx 27 -0.622367 1 Kr dyy + 29 -0.387754 1 Kr dzz 18 -0.224436 1 Kr dxx + Vector 25 Occ=0.000000D+00 E= 5.270831D-01 - MO Center= 3.4D-17, -2.9D-17, 1.5D-16, r^2= 1.2D+00 + MO Center= -1.7D-16, -1.6D-16, 7.5D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.744366 1 Kr dxz 20 -0.387576 1 Kr dxz - 25 -0.253653 1 Kr dxy - + 25 1.644109 1 Kr dxy 26 -0.640104 1 Kr dxz + 19 -0.365300 1 Kr dxy + Vector 26 Occ=0.000000D+00 E= 5.270831D-01 - MO Center= 6.0D-17, 2.1D-17, -8.1D-16, r^2= 1.2D+00 + MO Center= -4.4D-17, 1.1D-16, -7.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.952423 1 Kr dzz 24 -0.790356 1 Kr dxx - 23 -0.211616 1 Kr dzz 18 0.175607 1 Kr dxx - 27 -0.162067 1 Kr dyy - + 28 1.755497 1 Kr dyz 22 -0.390049 1 Kr dyz + Vector 27 Occ=0.000000D+00 E= 5.270831D-01 - MO Center= 8.9D-17, -3.3D-16, -8.7D-17, r^2= 1.2D+00 + MO Center= 5.6D-17, 5.6D-17, 1.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.006194 1 Kr dyy 24 -0.643451 1 Kr dxx - 29 -0.362742 1 Kr dzz 21 -0.223564 1 Kr dyy - + 26 1.638806 1 Kr dxz 25 0.631929 1 Kr dxy + 20 -0.364122 1 Kr dxz 28 -0.176231 1 Kr dyz + Vector 28 Occ=0.000000D+00 E= 1.843518D+00 - MO Center= -1.1D-16, 1.8D-16, 3.5D-16, r^2= 1.7D+00 + MO Center= 2.3D-16, 1.6D-16, 3.3D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.009322 1 Kr s 24 -1.967642 1 Kr dxx 27 -1.967642 1 Kr dyy 29 -1.967642 1 Kr dzz 3 -0.937355 1 Kr s 4 -0.538527 1 Kr s 2 -0.164234 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.437619D+00 + MO Center= -3.9D-17, 1.6D-16, -1.3D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.719391 1 Kr px 10 0.714449 1 Kr py + 11 0.402481 1 Kr pz 6 -0.296857 1 Kr px + 7 -0.294818 1 Kr py 8 -0.166084 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.437619D+00 + MO Center= -3.2D-16, -3.4D-16, 3.0D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.771803 1 Kr py 11 -0.660991 1 Kr pz + 9 -0.396693 1 Kr px 7 -0.318485 1 Kr py + 8 0.272758 1 Kr pz 6 0.163695 1 Kr px + + Vector 10 Occ=1.000000D+00 E=-3.317582D+00 + MO Center= -7.1D-17, 1.6D-17, -1.1D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.961975 1 Kr dxx 23 -0.698051 1 Kr dzz + 21 -0.263924 1 Kr dyy + + Vector 11 Occ=1.000000D+00 E=-3.317582D+00 + MO Center= 4.4D-17, -6.4D-17, 7.9D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.958416 1 Kr dyy 23 -0.707773 1 Kr dzz + 18 -0.250643 1 Kr dxx + + Vector 12 Occ=1.000000D+00 E=-3.317582D+00 + MO Center= -2.3D-17, 1.6D-16, -2.3D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.714578 1 Kr dyz 19 0.155761 1 Kr dxy + + Vector 13 Occ=1.000000D+00 E=-3.317582D+00 + MO Center= 1.9D-17, -2.4D-17, -4.4D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.512276 1 Kr dxz 19 0.821515 1 Kr dxy + + Vector 14 Occ=1.000000D+00 E=-3.317582D+00 + MO Center= 1.8D-16, -5.6D-17, 2.4D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.505159 1 Kr dxy 20 -0.822837 1 Kr dxz + + Vector 15 Occ=1.000000D+00 E=-9.427593D-01 + MO Center= -1.8D-16, -5.2D-16, -2.6D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.665063 1 Kr s 3 0.469918 1 Kr s + 5 -0.438463 1 Kr s 2 0.172244 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-4.173122D-01 + MO Center= 4.0D-17, -2.3D-16, -2.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.841671 1 Kr pz 11 0.391836 1 Kr pz + 12 -0.271426 1 Kr px 17 0.252459 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-4.173122D-01 + MO Center= 2.6D-16, 2.0D-16, 3.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.768640 1 Kr py 12 0.430904 1 Kr px + 10 0.357836 1 Kr py 16 0.230553 1 Kr py + 9 0.200605 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-4.173122D-01 + MO Center= 6.6D-16, -4.5D-16, -3.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.724887 1 Kr px 13 -0.437349 1 Kr py + 9 0.337467 1 Kr px 14 0.260913 1 Kr pz + 15 0.217430 1 Kr px 10 -0.203606 1 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.174293D-01 + MO Center= -2.6D-14, -6.0D-14, -4.9D-17, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.168675 1 Kr py 13 -1.013705 1 Kr py + 15 0.502935 1 Kr px 12 -0.436244 1 Kr px + 10 -0.332662 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 3.174293D-01 + MO Center= 5.5D-15, -2.3D-15, -1.2D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.142850 1 Kr px 12 -0.991304 1 Kr px + 16 -0.490568 1 Kr py 13 0.425517 1 Kr py + 9 -0.325311 1 Kr px 17 -0.268353 1 Kr pz + 14 0.232769 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 3.174293D-01 + MO Center= -1.5D-14, 6.7D-15, -7.5D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.243677 1 Kr pz 14 -1.078761 1 Kr pz + 11 -0.354011 1 Kr pz 15 0.244391 1 Kr px + 12 -0.211984 1 Kr px + + Vector 22 Occ=0.000000D+00 E= 3.254185D-01 + MO Center= 3.5D-14, 5.6D-14, 7.8D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.573967 1 Kr s 4 1.900744 1 Kr s + 24 -0.722165 1 Kr dxx 27 -0.722165 1 Kr dyy + 29 -0.722165 1 Kr dzz 3 -0.316831 1 Kr s + 2 0.192151 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.270831D-01 + MO Center= 1.4D-16, 3.7D-16, 6.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.009326 1 Kr dyy 29 -0.626993 1 Kr dzz + 24 -0.382333 1 Kr dxx 21 -0.224260 1 Kr dyy + + Vector 24 Occ=0.000000D+00 E= 5.270831D-01 + MO Center= -4.4D-17, 5.0D-17, 1.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.944729 1 Kr dxx 29 -0.803475 1 Kr dzz + 18 -0.209907 1 Kr dxx 23 0.178522 1 Kr dzz + + Vector 25 Occ=0.000000D+00 E= 5.270831D-01 + MO Center= -2.2D-17, 7.4D-17, 4.8D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -1.217842 1 Kr dyz 25 1.135768 1 Kr dxy + 26 0.585636 1 Kr dxz 22 0.270589 1 Kr dyz + 19 -0.252353 1 Kr dxy + + Vector 26 Occ=0.000000D+00 E= 5.270831D-01 + MO Center= -2.8D-16, 6.7D-17, -1.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.224538 1 Kr dyz 26 0.983351 1 Kr dxz + 25 0.805981 1 Kr dxy 22 -0.272077 1 Kr dyz + 20 -0.218488 1 Kr dxz 19 -0.179079 1 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 5.270831D-01 + MO Center= -6.4D-18, 8.9D-17, -1.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.343923 1 Kr dxz 25 -1.084667 1 Kr dxy + 28 -0.365302 1 Kr dyz 20 -0.298603 1 Kr dxz + 19 0.240999 1 Kr dxy + + Vector 28 Occ=0.000000D+00 E= 1.843518D+00 + MO Center= -4.3D-17, -4.2D-17, 1.7D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.009322 1 Kr s 24 -1.967642 1 Kr dxx + 27 -1.967642 1 Kr dyy 29 -1.967642 1 Kr dzz + 3 -0.937355 1 Kr s 4 -0.538527 1 Kr s + 2 -0.164234 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 3.6s wall: 3.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 11 + overlap 1.000 1.000 0.959 0.907 0.931 1.000 0.758 0.959 0.719 0.976 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 13 14 15 16 17 17 19 20 + overlap 0.976 0.921 0.839 0.909 1.000 0.935 0.728 0.684 0.991 0.948 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 27 26 26 28 29 + overlap 0.955 1.000 0.869 0.869 0.842 0.765 0.611 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.37E-4 2.38E-4 2.40E-4 4.80E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.80E-2 6.10E-2 6.30E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.53 0.53 0.54 0.54 0.54 0.54 0.11 0.0 0.0 0.0 +dft:xcrho 40 50 55 7.70E-2 8.15E-2 8.90E-2 7.75E-2 8.05E-2 8.47E-2 1.54E-3 0.0 0.0 0.0 +dft:tabcd 40 50 55 0.11 0.11 0.12 0.11 0.11 0.12 2.16E-3 0.0 0.0 0.0 +dft:ebf 40 50 55 3.10E-2 3.42E-2 3.70E-2 3.50E-2 3.58E-2 3.72E-2 6.76E-4 0.0 0.0 0.0 +dft:excf 40 50 55 4.10E-2 4.40E-2 4.90E-2 4.22E-2 4.48E-2 4.66E-2 8.47E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 1.52E-3 1.53E-3 1.53E-3 1.39E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.89E-5 3.94E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.20E-3 1.20E-3 1.20E-3 1.20E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 3.50E-3 4.00E-3 4.03E-3 4.03E-3 4.03E-3 8.06E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.53 0.53 0.54 0.54 0.54 0.54 0.11 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.75E-3 2.00E-3 3.04E-3 3.13E-3 3.16E-3 4.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.50E-3 7.00E-3 7.48E-3 7.48E-3 7.48E-3 7.48E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.61 0.62 0.62 0.63 0.63 0.63 0.63 0.0 0.0 0.0 +dft:total 1 1 1 0.63 0.63 0.63 0.64 0.64 0.64 0.64 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.30D-04s + + + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F T T T 0.000000 1.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -37829,19 +67743,22 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12h(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Range-Separation Parameters --------------------------- Alpha : 0.25 Beta : 0.11 Gamma : 0.49 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -37853,7 +67770,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -37868,7 +67785,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -37877,31 +67794,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-S12h (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.37999939 C8 coefficient - 1.08034183 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - - Range-Separation Parameters - --------------------------- - Alpha : 0.25 - Beta : 0.11 - Gamma : 0.49 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2751.43658543 - + Non-variational initial energy ------------------------------ @@ -37910,207 +67808,440 @@ set dft:direct F 2-e energy = 1076.295235 HOMO = -0.525439 LUMO = 0.441898 + + Time after variat. SCF: 65.7 + Time prior to 1st pass: 65.7 - Time after variat. SCF: 647.1 - Time prior to 1st pass: 647.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12799390 - Stack Space remaining (MW): 13.11 13106953 + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2753.1450908461 -2.75D+03 4.69D-03 1.45D-01 647.8 - d= 0,ls=0.0,diis 2 -2753.1469403990 -1.85D-03 7.09D-04 1.56D-04 648.4 - d= 0,ls=0.0,diis 3 -2753.1469563977 -1.60D-05 2.25D-04 1.46D-05 649.1 - d= 0,ls=0.0,diis 4 -2753.1469582757 -1.88D-06 5.38D-05 1.58D-06 649.8 - d= 0,ls=0.0,diis 5 -2753.1469584679 -1.92D-07 1.65D-06 1.56D-09 650.5 + d= 0,ls=0.0,diis 1 -2753.1450907088 -2.75D+03 2.35D-03 3.61D-02 65.8 + 2.35D-03 3.61D-02 + d= 0,ls=0.0,diis 2 -2753.1469402570 -1.85D-03 3.55D-04 3.91D-05 65.9 + 3.55D-04 3.91D-05 + d= 0,ls=0.0,diis 3 -2753.1469563984 -1.61D-05 1.12D-04 3.64D-06 66.0 + 1.12D-04 3.64D-06 + d= 0,ls=0.0,diis 4 -2753.1469582754 -1.88D-06 2.69D-05 3.94D-07 66.1 + 2.69D-05 3.94D-07 + d= 0,ls=0.0,diis 5 -2753.1469584676 -1.92D-07 8.24D-07 3.84D-10 66.2 + 8.24D-07 3.84D-10 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -2753.146958467881 - One electron energy = -3827.746075235319 - Coulomb energy = 1169.891792765192 - Exchange-Corr. energy = -95.292675997753 + Total DFT energy = -2753.146958467571 + One electron energy = -3827.746076322422 + Coulomb energy = 1169.891793899872 + Exchange-Corr. energy = -95.292676045021 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 35.999999987146 + Numeric. integr. density = 35.999999987145 - Total iterative time = 3.4s + Total iterative time = 0.6s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 8 Occ=2.000000D+00 E=-7.507934D+00 - MO Center= -2.1D-16, -2.5D-16, -5.9D-17, r^2= 9.7D-02 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-7.507934D+00 + MO Center= 7.9D-17, 1.7D-16, 4.7D-16, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.848089 1 Kr py 9 0.511811 1 Kr px - 11 -0.458493 1 Kr pz 7 -0.349860 1 Kr py - 6 -0.211136 1 Kr px 8 0.189141 1 Kr pz - - Vector 9 Occ=2.000000D+00 E=-7.507934D+00 - MO Center= 6.2D-17, -3.6D-16, 6.7D-17, r^2= 9.7D-02 + 11 0.928119 1 Kr pz 10 -0.547241 1 Kr py + 8 -0.382874 1 Kr pz 7 0.225752 1 Kr py + 9 -0.174766 1 Kr px + + Vector 9 Occ=1.000000D+00 E=-7.507934D+00 + MO Center= 1.9D-16, 1.3D-16, 6.9D-17, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.951091 1 Kr px 10 -0.529114 1 Kr py - 6 -0.392351 1 Kr px 7 0.218274 1 Kr py - - Vector 10 Occ=2.000000D+00 E=-3.325725D+00 - MO Center= -2.4D-18, 8.9D-17, 5.1D-18, r^2= 1.1D-01 + 9 1.013542 1 Kr px 6 -0.418114 1 Kr px + 11 0.329698 1 Kr pz 10 0.235483 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.325725D+00 + MO Center= -1.3D-16, 5.8D-17, -2.1D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.346461 1 Kr dyz 19 -1.062879 1 Kr dxy - - Vector 11 Occ=2.000000D+00 E=-3.325725D+00 - MO Center= 7.0D-18, 2.3D-17, -1.1D-17, r^2= 1.1D-01 + 20 0.848077 1 Kr dxz 22 -0.734331 1 Kr dyz + 23 0.723863 1 Kr dzz 21 -0.459811 1 Kr dyy + 19 -0.309553 1 Kr dxy 18 -0.264052 1 Kr dxx + + Vector 11 Occ=1.000000D+00 E=-3.325725D+00 + MO Center= -1.2D-16, 8.4D-18, -1.8D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.351857 1 Kr dxy 22 1.045531 1 Kr dyz - 20 -0.208533 1 Kr dxz - - Vector 12 Occ=2.000000D+00 E=-3.325725D+00 - MO Center= 4.4D-17, 2.9D-18, -5.4D-17, r^2= 1.1D-01 + 18 0.937548 1 Kr dxx 21 -0.581535 1 Kr dyy + 20 0.513172 1 Kr dxz 23 -0.356013 1 Kr dzz + + Vector 12 Occ=1.000000D+00 E=-3.325725D+00 + MO Center= 3.6D-17, 5.7D-17, -9.3D-19, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.703059 1 Kr dxz 22 0.240157 1 Kr dyz - - Vector 13 Occ=2.000000D+00 E=-3.325725D+00 - MO Center= 5.7D-17, 1.4D-16, -1.3D-17, r^2= 1.1D-01 + 22 1.158756 1 Kr dyz 20 1.096641 1 Kr dxz + 19 -0.459064 1 Kr dxy 21 0.252853 1 Kr dyy + 18 -0.190988 1 Kr dxx + + Vector 13 Occ=1.000000D+00 E=-3.325725D+00 + MO Center= 8.0D-17, -2.2D-17, -2.1D-16, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.929630 1 Kr dyy 18 -0.769138 1 Kr dxx - 23 -0.160492 1 Kr dzz - - Vector 14 Occ=2.000000D+00 E=-3.325725D+00 - MO Center= 5.6D-17, 7.4D-17, -4.9D-17, r^2= 1.1D-01 + 22 1.018786 1 Kr dyz 20 -0.734334 1 Kr dxz + 21 -0.607835 1 Kr dyy 23 0.567302 1 Kr dzz + + Vector 14 Occ=1.000000D+00 E=-3.325725D+00 + MO Center= -1.6D-16, -3.7D-17, -4.5D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.980885 1 Kr dzz 18 -0.629179 1 Kr dxx - 21 -0.351706 1 Kr dyy - - Vector 15 Occ=2.000000D+00 E=-9.377822D-01 - MO Center= 4.1D-16, -3.7D-17, -3.3D-16, r^2= 8.3D-01 + 19 1.625781 1 Kr dxy 20 0.490005 1 Kr dxz + 22 0.211258 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-9.377822D-01 + MO Center= -2.3D-16, -3.5D-17, 7.6D-17, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.664360 1 Kr s 3 0.474494 1 Kr s 5 -0.446331 1 Kr s 2 0.170738 1 Kr s - - Vector 16 Occ=2.000000D+00 E=-4.149902D-01 - MO Center= -9.7D-16, -3.8D-16, -1.0D-15, r^2= 1.2D+00 + + Vector 16 Occ=1.000000D+00 E=-4.149902D-01 + MO Center= -2.7D-16, -1.2D-15, 3.5D-18, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.669031 1 Kr pz 12 -0.549911 1 Kr px - 11 0.310879 1 Kr pz 9 -0.255528 1 Kr px - 17 0.203888 1 Kr pz 13 0.172156 1 Kr py - 15 -0.167586 1 Kr px - - Vector 17 Occ=2.000000D+00 E=-4.149902D-01 - MO Center= -2.4D-16, -1.7D-17, 1.9D-16, r^2= 1.2D+00 + 13 0.854740 1 Kr py 10 0.397173 1 Kr py + 16 0.260484 1 Kr py 12 -0.160138 1 Kr px + 14 -0.153027 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-4.149902D-01 + MO Center= -1.7D-16, -3.1D-16, 8.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.552806 1 Kr py 14 -0.516481 1 Kr pz - 12 -0.455297 1 Kr px 10 0.256873 1 Kr py - 11 -0.239994 1 Kr pz 9 -0.211563 1 Kr px - 16 0.168469 1 Kr py 17 -0.157398 1 Kr pz - - Vector 18 Occ=2.000000D+00 E=-4.149902D-01 - MO Center= -5.2D-16, -5.2D-16, 1.9D-16, r^2= 1.2D+00 + 14 0.800393 1 Kr pz 11 0.371919 1 Kr pz + 12 -0.365252 1 Kr px 17 0.243921 1 Kr pz + 9 -0.169722 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-4.149902D-01 + MO Center= 2.6D-16, 4.2D-17, 2.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.666641 1 Kr py 12 0.519562 1 Kr px - 10 0.309769 1 Kr py 14 0.255514 1 Kr pz - 9 0.241426 1 Kr px 16 0.203160 1 Kr py - 15 0.158338 1 Kr px - + 12 0.787775 1 Kr px 9 0.366056 1 Kr px + 14 0.339995 1 Kr pz 15 0.240076 1 Kr px + 13 0.208463 1 Kr py 11 0.157986 1 Kr pz + Vector 19 Occ=0.000000D+00 E= 3.178852D-01 - MO Center= 1.2D-14, -6.3D-16, -1.7D-14, r^2= 3.6D+00 + MO Center= 3.0D-15, -1.4D-14, 5.7D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.025830 1 Kr pz 14 -0.892180 1 Kr pz - 15 -0.751102 1 Kr px 12 0.653245 1 Kr px - 11 -0.292487 1 Kr pz 9 0.214156 1 Kr px - + 16 1.144613 1 Kr py 13 -0.995488 1 Kr py + 17 -0.493980 1 Kr pz 14 0.429622 1 Kr pz + 10 -0.326355 1 Kr py 15 -0.250635 1 Kr px + 12 0.217981 1 Kr px + Vector 20 Occ=0.000000D+00 E= 3.178852D-01 - MO Center= 7.3D-14, -1.9D-14, 5.4D-14, r^2= 3.6D+00 + MO Center= 1.4D-15, 2.6D-14, 6.1D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.000412 1 Kr px 12 -0.870074 1 Kr px - 17 0.738258 1 Kr pz 14 -0.642074 1 Kr pz - 9 -0.285240 1 Kr px 16 -0.266691 1 Kr py - 13 0.231946 1 Kr py 11 -0.210494 1 Kr pz - + 17 1.165751 1 Kr pz 14 -1.013872 1 Kr pz + 16 0.507531 1 Kr py 13 -0.441408 1 Kr py + 11 -0.332382 1 Kr pz + Vector 21 Occ=0.000000D+00 E= 3.178852D-01 - MO Center= 1.4D-14, 7.8D-14, 8.8D-15, r^2= 3.6D+00 + MO Center= 4.5D-14, 7.9D-15, -4.4D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.243124 1 Kr py 13 -1.081164 1 Kr py - 10 -0.354443 1 Kr py 15 0.228023 1 Kr px - 12 -0.198316 1 Kr px - + 15 1.246494 1 Kr px 12 -1.084095 1 Kr px + 9 -0.355403 1 Kr px 16 0.221916 1 Kr py + 13 -0.193003 1 Kr py + Vector 22 Occ=0.000000D+00 E= 3.232605D-01 - MO Center= -9.9D-14, -5.8D-14, -4.6D-14, r^2= 2.8D+00 + MO Center= -4.9D-14, -2.1D-14, -6.2D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.561203 1 Kr s 4 1.902424 1 Kr s 24 -0.715997 1 Kr dxx 27 -0.715997 1 Kr dyy 29 -0.715997 1 Kr dzz 3 -0.313725 1 Kr s 2 0.192151 1 Kr s - + Vector 23 Occ=0.000000D+00 E= 5.289949D-01 - MO Center= -2.1D-16, -7.7D-17, 1.9D-16, r^2= 1.2D+00 + MO Center= -2.1D-17, 1.7D-16, -1.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.585996 1 Kr dxz 25 -0.750572 1 Kr dxy - 20 -0.352502 1 Kr dxz 28 -0.173173 1 Kr dyz - 19 0.166821 1 Kr dxy - + 28 1.737992 1 Kr dyz 22 -0.386284 1 Kr dyz + 25 0.292601 1 Kr dxy + Vector 24 Occ=0.000000D+00 E= 5.289949D-01 - MO Center= 1.5D-17, 1.4D-16, -1.8D-17, r^2= 1.2D+00 + MO Center= -6.4D-16, 1.9D-16, 3.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.747123 1 Kr dyz 22 -0.388313 1 Kr dyz - 26 0.233696 1 Kr dxz - + 26 1.636749 1 Kr dxz 25 0.630280 1 Kr dxy + 20 -0.363782 1 Kr dxz 28 -0.199471 1 Kr dyz + Vector 25 Occ=0.000000D+00 E= 5.289949D-01 - MO Center= -3.8D-16, 1.2D-16, 7.6D-17, r^2= 1.2D+00 + MO Center= -7.2D-17, 8.6D-18, 3.3D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.595203 1 Kr dxy 26 0.732204 1 Kr dxz - 19 -0.354548 1 Kr dxy 28 -0.175090 1 Kr dyz - 20 -0.162739 1 Kr dxz - + 25 1.622708 1 Kr dxy 26 -0.653622 1 Kr dxz + 19 -0.360661 1 Kr dxy 28 -0.235911 1 Kr dyz + Vector 26 Occ=0.000000D+00 E= 5.289949D-01 - MO Center= 1.5D-15, 2.6D-16, 8.1D-16, r^2= 1.2D+00 + MO Center= 5.6D-16, 7.3D-16, 1.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.013491 1 Kr dxx 27 -0.581582 1 Kr dyy - 29 -0.431909 1 Kr dzz 18 -0.225257 1 Kr dxx - + 24 0.959406 1 Kr dxx 27 -0.777450 1 Kr dyy + 18 -0.213236 1 Kr dxx 29 -0.181956 1 Kr dzz + 21 0.172795 1 Kr dyy + Vector 27 Occ=0.000000D+00 E= 5.289949D-01 - MO Center= 4.5D-17, -3.7D-16, 4.2D-16, r^2= 1.2D+00 + MO Center= -3.0D-16, 5.7D-16, -6.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.921973 1 Kr dzz 27 -0.836685 1 Kr dyy - 23 -0.204917 1 Kr dzz 21 0.185961 1 Kr dyy - + 29 1.002782 1 Kr dzz 27 -0.658976 1 Kr dyy + 24 -0.343806 1 Kr dxx 23 -0.222877 1 Kr dzz + Vector 28 Occ=0.000000D+00 E= 1.839299D+00 - MO Center= -2.1D-16, 6.4D-17, -1.8D-17, r^2= 1.7D+00 + MO Center= -4.2D-17, 1.3D-16, 2.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.018797 1 Kr s 24 -1.969227 1 Kr dxx 27 -1.969227 1 Kr dyy 29 -1.969227 1 Kr dzz 3 -0.942180 1 Kr s 4 -0.529668 1 Kr s 2 -0.161611 1 Kr s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-7.507934D+00 + MO Center= -7.3D-17, 1.9D-16, 3.7D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.754056 1 Kr py 11 0.727676 1 Kr pz + 7 -0.311069 1 Kr py 9 0.305462 1 Kr px + 8 -0.300186 1 Kr pz + + Vector 9 Occ=1.000000D+00 E=-7.507934D+00 + MO Center= 1.7D-17, -3.2D-17, -6.9D-17, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.044430 1 Kr px 6 -0.430856 1 Kr px + 11 -0.275366 1 Kr pz 10 -0.157357 1 Kr py + + Vector 10 Occ=1.000000D+00 E=-3.325725D+00 + MO Center= 1.1D-16, -1.3D-16, -2.9D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.984566 1 Kr dxx 21 -0.546655 1 Kr dyy + 23 -0.437911 1 Kr dzz 22 -0.209624 1 Kr dyz + + Vector 11 Occ=1.000000D+00 E=-3.325725D+00 + MO Center= -1.2D-17, 3.2D-17, 3.4D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.009682 1 Kr dyz 23 -0.743459 1 Kr dzz + 21 0.620477 1 Kr dyy 19 0.198482 1 Kr dxy + + Vector 12 Occ=1.000000D+00 E=-3.325725D+00 + MO Center= -2.7D-17, 1.3D-16, -7.1D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.234354 1 Kr dyz 19 0.559301 1 Kr dxy + 21 -0.530529 1 Kr dyy 23 0.479062 1 Kr dzz + 20 -0.317627 1 Kr dxz + + Vector 13 Occ=1.000000D+00 E=-3.325725D+00 + MO Center= -2.5D-17, -3.4D-17, 8.1D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.434886 1 Kr dxz 19 -0.765727 1 Kr dxy + 22 0.497389 1 Kr dyz + + Vector 14 Occ=1.000000D+00 E=-3.325725D+00 + MO Center= -6.0D-17, -8.2D-18, -1.8D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.423279 1 Kr dxy 20 0.896867 1 Kr dxz + 22 -0.360732 1 Kr dyz + + Vector 15 Occ=1.000000D+00 E=-9.377822D-01 + MO Center= -3.9D-16, 2.4D-16, 9.7D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.664360 1 Kr s 3 0.474494 1 Kr s + 5 -0.446331 1 Kr s 2 0.170738 1 Kr s + + Vector 16 Occ=1.000000D+00 E=-4.149902D-01 + MO Center= -8.0D-16, 7.8D-17, 1.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.575492 1 Kr px 14 0.555935 1 Kr pz + 13 0.373347 1 Kr py 9 0.267414 1 Kr px + 11 0.258327 1 Kr pz 15 0.175382 1 Kr px + 10 0.173484 1 Kr py 17 0.169422 1 Kr pz + + Vector 17 Occ=1.000000D+00 E=-4.149902D-01 + MO Center= -7.8D-16, -1.8D-15, 3.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.760599 1 Kr py 12 -0.445752 1 Kr px + 10 0.353428 1 Kr py 16 0.231794 1 Kr py + 9 -0.207128 1 Kr px + + Vector 18 Occ=1.000000D+00 E=-4.149902D-01 + MO Center= 1.6D-15, -4.1D-16, 2.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.684209 1 Kr pz 12 -0.499757 1 Kr px + 11 0.317932 1 Kr pz 13 -0.248482 1 Kr py + 9 -0.232222 1 Kr px 17 0.208514 1 Kr pz + 15 -0.152302 1 Kr px + + Vector 19 Occ=0.000000D+00 E= 3.178852D-01 + MO Center= -7.9D-16, 6.1D-14, -2.1D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.270811 1 Kr py 13 -1.105244 1 Kr py + 10 -0.362337 1 Kr py + + Vector 20 Occ=0.000000D+00 E= 3.178852D-01 + MO Center= -7.7D-15, 2.0D-15, 7.7D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.264435 1 Kr pz 14 -1.099699 1 Kr pz + 11 -0.360519 1 Kr pz + + Vector 21 Occ=0.000000D+00 E= 3.178852D-01 + MO Center= 1.3D-13, 2.6D-15, 1.3D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.264776 1 Kr px 12 -1.099995 1 Kr px + 9 -0.360616 1 Kr px + + Vector 22 Occ=0.000000D+00 E= 3.232605D-01 + MO Center= -1.2D-13, -6.7D-14, -8.9D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.561203 1 Kr s 4 1.902424 1 Kr s + 24 -0.715997 1 Kr dxx 27 -0.715997 1 Kr dyy + 29 -0.715997 1 Kr dzz 3 -0.313725 1 Kr s + 2 0.192151 1 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.289949D-01 + MO Center= -8.0D-17, 2.2D-16, -6.9D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.559664 1 Kr dxy 28 0.803903 1 Kr dyz + 19 -0.346649 1 Kr dxy 26 0.192938 1 Kr dxz + 22 -0.178675 1 Kr dyz + + Vector 24 Occ=0.000000D+00 E= 5.289949D-01 + MO Center= 2.5D-16, 2.1D-16, 1.4D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.299209 1 Kr dxz 28 0.989169 1 Kr dyz + 25 -0.670568 1 Kr dxy 20 -0.288761 1 Kr dxz + 22 -0.219852 1 Kr dyz + + Vector 25 Occ=0.000000D+00 E= 5.289949D-01 + MO Center= -2.8D-16, 3.0D-16, 1.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -1.221196 1 Kr dyz 26 1.179360 1 Kr dxz + 25 0.483566 1 Kr dxy 22 0.271422 1 Kr dyz + 20 -0.262123 1 Kr dxz + + Vector 26 Occ=0.000000D+00 E= 5.289949D-01 + MO Center= -2.2D-17, 1.2D-15, 7.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.919792 1 Kr dzz 27 0.840030 1 Kr dyy + 23 0.204432 1 Kr dzz 21 -0.186704 1 Kr dyy + + Vector 27 Occ=0.000000D+00 E= 5.289949D-01 + MO Center= 5.7D-16, 1.8D-15, -1.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.016027 1 Kr dxx 27 -0.577088 1 Kr dyy + 29 -0.438939 1 Kr dzz 18 -0.225821 1 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.839299D+00 + MO Center= -2.1D-16, -1.1D-16, -2.5D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.018797 1 Kr s 24 -1.969227 1 Kr dxx + 27 -1.969227 1 Kr dyy 29 -1.969227 1 Kr dzz + 3 -0.942180 1 Kr s 4 -0.529668 1 Kr s + 2 -0.161611 1 Kr s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 3.6s wall: 3.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 5 6 8 7 9 11 + overlap 1.000 1.000 0.727 0.701 0.712 1.000 0.772 0.939 0.781 0.849 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 13 12 14 15 17 18 16 19 20 + overlap 0.940 0.810 0.898 0.900 1.000 0.935 0.913 0.924 0.915 0.921 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 25 23 27 26 28 29 + overlap 0.969 1.000 0.601 0.795 0.711 0.965 0.965 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.38E-4 2.41E-4 2.42E-4 4.84E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.27E-2 6.40E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.51 0.53 0.54 0.54 0.54 0.54 0.11 0.0 0.0 0.0 +dft:xcrho 40 50 55 7.10E-2 7.82E-2 8.10E-2 7.83E-2 8.09E-2 8.41E-2 1.53E-3 0.0 0.0 0.0 +dft:tabcd 40 50 55 0.10 0.11 0.12 0.11 0.11 0.12 2.13E-3 0.0 0.0 0.0 +dft:ebf 40 50 55 3.10E-2 3.37E-2 3.90E-2 3.51E-2 3.60E-2 3.70E-2 6.72E-4 0.0 0.0 0.0 +dft:excf 40 50 55 4.20E-2 4.45E-2 4.70E-2 4.36E-2 4.48E-2 4.63E-2 8.41E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 1.50E-3 1.50E-3 1.50E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.84E-5 4.05E-5 8.11E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 1.21E-3 1.21E-3 1.21E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.25E-3 5.00E-3 4.02E-3 4.02E-3 4.02E-3 8.05E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.51 0.53 0.54 0.54 0.54 0.54 0.11 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 3.17E-3 3.24E-3 3.28E-3 4.32E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.00E-3 7.00E-3 7.53E-3 7.53E-3 7.53E-3 7.53E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.60 0.61 0.62 0.63 0.63 0.63 0.63 0.0 0.0 0.0 +dft:total 1 1 1 0.61 0.63 0.63 0.65 0.65 0.65 0.65 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.30D-04s + + + Task times cpu: 0.6s wall: 0.7s + + + NWChem Input Module + ------------------- + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -38121,11 +68252,12 @@ set dft:direct F ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1.36e+04 1.36e+04 1.38e+05 1.19e+05 3.50e+04 0 0 4.83e+04 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 3.71e+08 8.61e+07 2.35e+08 0.00e+00 0.00e+00 3.87e+05 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 262392 bytes +calls: 1.98e+04 1.98e+04 1.25e+05 8.94e+04 2.16e+04 0 0 1.48e+04 +number of processes/call 1.06e+00 1.06e+00 1.27e+00 0.00e+00 0.00e+00 +bytes total: 3.23e+08 1.09e+08 1.45e+08 0.00e+00 0.00e+00 1.18e+05 +bytes remote: 1.31e+07 8.70e+06 9.59e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 423864 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -38134,25 +68266,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 23 49 + maximum number of blocks 23 54 current total bytes 0 0 - maximum total bytes 5113992 22510560 - maximum total K-bytes 5114 22511 - maximum total M-bytes 6 23 - - - NWChem Input Module - ------------------- - - - - - + maximum total bytes 1771512 22511264 + maximum total K-bytes 1772 22512 + maximum total M-bytes 2 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong @@ -38160,23 +68285,25 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- + + AUTHORS + ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, - J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, + S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. Wong, Z. Zhang. + A. T. Wong, Z. Zhang. - Total times cpu: 650.5s wall: 651.7s + Total times cpu: 66.2s wall: 69.1s diff --git a/QA/tests/nwxc_nwdft_1ne/nwxc_nwdft_1ne.nw b/QA/tests/nwxc_nwdft_1ne/nwxc_nwdft_1ne.nw index 8f2559041d..b26bfe433c 100644 --- a/QA/tests/nwxc_nwdft_1ne/nwxc_nwdft_1ne.nw +++ b/QA/tests/nwxc_nwdft_1ne/nwxc_nwdft_1ne.nw @@ -35,6 +35,7 @@ end # LDA exchange set "dft:weight derivatives" T +set "dft:pstat" T dft vectors input atomic xc slater @@ -130,7 +131,7 @@ task dft energy dft direct vectors input atomic - xc xbnl07 hfexch 1.00 + xc xbnl07 hfexch cam 0.5 cam_alpha 0.0 cam_beta 1.0 end task dft energy @@ -138,7 +139,7 @@ task dft energy dft direct vectors input atomic - xc xcamb88 hfexch 1.00 + xc xcamb88 hfexch cam 0.33 cam_alpha 0.19 cam_beta 0.46 end task dft energy @@ -146,14 +147,14 @@ task dft energy dft direct vectors input atomic - xc xcamlsd hfexch 1.00 + xc xcamlsd hfexch cam 0.3 cam_alpha 0.5 cam_beta 0.5 end task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs dft vectors input atomic @@ -287,7 +288,7 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs # meta-GGA exchange @@ -423,6 +424,7 @@ dft xc hfexch optc end task dft energy +set dft:scftype RHF dft vectors input atomic @@ -853,7 +855,7 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs dft vectors input atomic @@ -914,4 +916,4 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs diff --git a/QA/tests/nwxc_nwdft_1ne/nwxc_nwdft_1ne.out b/QA/tests/nwxc_nwdft_1ne/nwxc_nwdft_1ne.out index 00ae73b3cd..30388386f3 100644 --- a/QA/tests/nwxc_nwdft_1ne/nwxc_nwdft_1ne.out +++ b/QA/tests/nwxc_nwdft_1ne/nwxc_nwdft_1ne.out @@ -1,6 +1,6 @@ -All connections between all procs tested: SUCCESS argument 1 = nwxc_nwdft_1ne.nw - +All connections between all procs tested: SUCCESS + ============================== echo of input deck ============================== @@ -41,6 +41,7 @@ end # LDA exchange set "dft:weight derivatives" T +set "dft:pstat" T dft vectors input atomic xc slater @@ -49,6 +50,12 @@ task dft energy # GGA exchange +dft + vectors input atomic + xc becke86b +end +task dft energy + dft vectors input atomic xc becke88 @@ -130,28 +137,28 @@ task dft energy dft direct vectors input atomic - xc xbnl07 -# cam 0.5 cam_alpha 0.0 cam_beta 1.0 + xc xbnl07 hfexch + cam 0.5 cam_alpha 0.0 cam_beta 1.0 end task dft energy dft direct vectors input atomic - xc xcamb88 -# cam 0.33 cam_alpha 0.19 cam_beta 0.46 + xc xcamb88 hfexch + cam 0.33 cam_alpha 0.19 cam_beta 0.46 end task dft energy dft direct vectors input atomic - xc xcamlsd -# cam 0.3 cam_alpha 0.5 cam_beta 0.5 + xc xcamlsd hfexch + cam 0.3 cam_alpha 0.5 cam_beta 0.5 end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F #unset int:cando_txs @@ -193,13 +200,13 @@ task dft energy dft vectors input atomic - xc xrevpbe + xc revpbe end task dft energy dft vectors input atomic - xc xrpbe + xc rpbe end task dft energy @@ -272,7 +279,8 @@ task dft energy dft direct vectors input atomic - xc xm11 + xc xm11 hfexch + cam 0.25 cam_alpha 0.428 cam_beta 0.572 end task dft energy @@ -280,11 +288,11 @@ dft direct vectors input atomic xc xwpbe 1.00 hfexch 1.00 -# cam 0.3 cam_alpha 0.00 cam_beta 1.00 + cam 0.3 cam_alpha 0.00 cam_beta 1.00 end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F #unset int:cando_txs @@ -417,10 +425,12 @@ end task dft energy dft + odft vectors input atomic xc hfexch optc end task dft energy +set dft:scftype RHF dft vectors input atomic @@ -682,13 +692,13 @@ task dft energy dft vectors input atomic - xc revpbe + xc revpbe cpbe96 end task dft energy dft vectors input atomic - xc rpbe + xc rpbe cpbe96 end task dft energy @@ -760,13 +770,13 @@ task dft energy dft vectors input atomic - xc pkzb99 + xc xpkzb99 cpkzb99 end task dft energy dft vectors input atomic - xc tpss03 + xc xtpss03 ctpss03 end task dft energy @@ -918,26 +928,26 @@ set dft:direct F - - + + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + Copyright (c) 1994-2013 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -954,19 +964,19 @@ set dft:direct F --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-trunk/QA/../bin/LINUX64/nwchem - date = Thu Mar 13 19:12:27 2014 + program = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../bin/LINUX64/nwchem + date = Thu May 14 18:46:47 2015 - compiled = Thu_Mar_13_19:02:23_2014 - source = /home/d3y133/nwchem-dev/nwchem-trunk + compiled = Thu_May_14_18:45:55_2015 + source = /home/d3y133/nwchem-dev/nwchem-trunk-multivar nwchem branch = Development nwchem revision = 23985 ga revision = 10292 input = nwxc_nwdft_1ne.nw prefix = nwxc_dat. - data base = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.db + data base = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -984,37 +994,37 @@ set dft:direct F Directory information --------------------- - - 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir - - - - + + 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Ne 10.0000 0.00000000 0.00000000 0.00000000 - + Atomic Mass ----------- - + Ne 19.992440 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -1023,16 +1033,17 @@ set dft:direct F X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 1 geometry Ne 0.00000000 0.00000000 0.00000000 - + library name resolved from: environment - library file name is: + library file name is: < + /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../src/basis/libraries/> Basis "ao basis" -> "" (cartesian) ----- @@ -1040,27 +1051,27 @@ set dft:direct F --------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 7.88382610E+03 0.002038 + 1 S 7.88382610E+03 0.002037 1 S 1.18440550E+03 0.015547 1 S 2.69673090E+02 0.075964 1 S 7.59416520E+01 0.251103 - 1 S 2.43210950E+01 0.480477 + 1 S 2.43210950E+01 0.480476 1 S 8.18325590E+00 0.325114 - + 2 S 1.74495240E+01 -0.079010 2 S 1.55163160E+00 0.567627 - + 3 S 4.47698500E-01 1.000000 - + 4 P 5.29038080E+01 0.018791 - 4 P 1.21233610E+01 0.115761 + 4 P 1.21233610E+01 0.115760 4 P 3.58592250E+00 0.334263 4 P 1.09216340E+00 0.477804 - + 5 P 2.99441900E-01 1.000000 - + 6 D 1.20000000E+00 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -1070,13 +1081,86 @@ set dft:direct F Ne user specified 6 15 3s2p1d - + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1094,12 +1178,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1111,7 +1194,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1126,7 +1209,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1135,17 +1218,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Slater Exchange (JC Slater, Phys.Rev. 81, 385 (1951) doi:10.1103/PhysRev.81.385) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -1154,180 +1232,290 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 - + Time after variat. SCF: 0.1 Time prior to 1st pass: 0.1 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864139 + Heap Space remaining (MW): 12.94 12937919 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -127.4544920958 -1.27D+02 1.43D-02 3.05D-01 0.1 - d= 0,ls=0.0,diis 2 -127.4540880513 4.04D-04 1.16D-02 8.17D-02 0.1 - d= 0,ls=0.0,diis 3 -127.4572914899 -3.20D-03 4.68D-03 3.47D-02 0.1 - d= 0,ls=0.0,diis 4 -127.4597877661 -2.50D-03 1.84D-05 7.86D-07 0.2 - d= 0,ls=0.0,diis 5 -127.4597878169 -5.08D-08 1.83D-06 5.84D-09 0.2 + d= 0,ls=0.0,diis 1 -127.4544920953 -1.27D+02 1.43D-02 3.05D-01 0.1 + d= 0,ls=0.0,diis 2 -127.4540880508 4.04D-04 1.16D-02 8.17D-02 0.1 + d= 0,ls=0.0,diis 3 -127.4572914897 -3.20D-03 4.68D-03 3.47D-02 0.1 + d= 0,ls=0.0,diis 4 -127.4597877659 -2.50D-03 1.84D-05 7.86D-07 0.1 + d= 0,ls=0.0,diis 5 -127.4597878166 -5.08D-08 1.83D-06 5.84D-09 0.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -127.459787816866 - One electron energy = -182.070773679503 - Coulomb energy = 65.552509372202 - Exchange-Corr. energy = -10.941523509565 + Total DFT energy = -127.459787816643 + One electron energy = -182.070773679052 + Coulomb energy = 65.552509371906 + Exchange-Corr. energy = -10.941523509498 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999350934 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.022863D+01 - MO Center= 6.5D-18, -7.3D-19, -1.1D-17, r^2= 9.6D-03 + MO Center= 6.7D-19, -3.0D-18, 1.7D-18, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997609 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.253941D+00 - MO Center= 3.8D-16, 5.0D-16, 3.4D-16, r^2= 2.8D-01 + MO Center= 5.0D-16, 3.6D-16, 4.4D-16, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.556074 1 Ne s 3 0.536644 1 Ne s 1 -0.260439 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-4.315185D-01 - MO Center= -5.4D-17, -7.4D-16, -1.0D-16, r^2= 3.6D-01 + MO Center= 5.9D-17, 4.7D-17, 2.8D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.783738 1 Ne py 8 0.331793 1 Ne py - + 6 -0.572044 1 Ne pz 4 0.554221 1 Ne px + 9 -0.242173 1 Ne pz 7 0.234628 1 Ne px + Vector 4 Occ=2.000000D+00 E=-4.315185D-01 - MO Center= -4.7D-16, 1.3D-16, -8.1D-17, r^2= 3.6D-01 + MO Center= -5.8D-16, -1.5D-16, -5.2D-16, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.757139 1 Ne px 7 0.320533 1 Ne px - 6 0.225546 1 Ne pz - + 4 0.563160 1 Ne px 6 0.523321 1 Ne pz + 7 0.238412 1 Ne px 9 0.221546 1 Ne pz + 5 0.216456 1 Ne py + Vector 5 Occ=2.000000D+00 E=-4.315185D-01 - MO Center= 1.4D-16, 7.1D-17, -2.1D-16, r^2= 3.6D-01 + MO Center= 5.1D-17, -2.5D-16, 1.3D-16, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.755128 1 Ne pz 9 0.319681 1 Ne pz - 4 -0.240337 1 Ne px - + 5 0.766513 1 Ne py 8 0.324501 1 Ne py + 6 -0.191749 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 8.147183D-01 - MO Center= -5.5D-16, 1.4D-15, 2.0D-15, r^2= 1.1D+00 + MO Center= 5.3D-16, 7.5D-16, 9.7D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.867260 1 Ne pz 6 -0.640645 1 Ne pz - 8 0.590246 1 Ne py 5 -0.436015 1 Ne py - 7 -0.227688 1 Ne px 4 0.168193 1 Ne px - + 9 0.746486 1 Ne pz 8 0.636316 1 Ne py + 6 -0.551429 1 Ne pz 5 -0.470047 1 Ne py + 7 0.436157 1 Ne px 4 -0.322189 1 Ne px + Vector 7 Occ=0.000000D+00 E= 8.147183D-01 - MO Center= 1.6D-15, 1.3D-15, -5.6D-16, r^2= 1.1D+00 + MO Center= 8.1D-17, 2.1D-16, -2.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.789564 1 Ne px 8 0.680746 1 Ne py - 4 -0.583251 1 Ne px 5 -0.502868 1 Ne py - 9 -0.256017 1 Ne pz 6 0.189120 1 Ne pz - + 9 0.765615 1 Ne pz 8 -0.685557 1 Ne py + 6 -0.565561 1 Ne pz 5 0.506421 1 Ne py + 7 -0.310187 1 Ne px 4 0.229135 1 Ne px + Vector 8 Occ=0.000000D+00 E= 8.147183D-01 - MO Center= 6.1D-16, -5.4D-16, 4.7D-16, r^2= 1.1D+00 + MO Center= 2.9D-16, -1.7D-16, -9.7D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.690737 1 Ne px 8 -0.583580 1 Ne py - 9 0.578521 1 Ne pz 4 -0.510248 1 Ne px - 5 0.431091 1 Ne py 6 -0.427354 1 Ne pz - + 7 0.930550 1 Ne px 4 -0.687398 1 Ne px + 8 -0.526768 1 Ne py 5 0.389124 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.087708D+00 - MO Center= -1.4D-15, -2.0D-15, -1.9D-15, r^2= 9.2D-01 + MO Center= -9.7D-16, -7.3D-16, -5.6D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.618567 1 Ne s 2 -1.482583 1 Ne s 10 -0.546654 1 Ne dxx 13 -0.546654 1 Ne dyy 15 -0.546654 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.650268D+00 - MO Center= -3.3D-16, 4.3D-17, 1.0D-16, r^2= 4.1D-01 + MO Center= 1.1D-17, 2.6D-16, 3.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.353727 1 Ne dxy 12 0.626309 1 Ne dxz - 10 -0.504478 1 Ne dxx 13 0.305058 1 Ne dyy - 15 0.199420 1 Ne dzz - + 14 1.663116 1 Ne dyz 11 0.436084 1 Ne dxy + Vector 11 Occ=0.000000D+00 E= 2.650268D+00 - MO Center= 2.1D-17, -1.4D-16, 7.4D-17, r^2= 4.1D-01 + MO Center= -5.7D-17, -3.6D-17, 3.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.833654 1 Ne dxy 14 0.805414 1 Ne dyz - 10 0.656422 1 Ne dxx 13 -0.620777 1 Ne dyy - + 11 1.312751 1 Ne dxy 10 -0.581307 1 Ne dxx + 14 -0.461199 1 Ne dyz 13 0.364709 1 Ne dyy + 15 0.216598 1 Ne dzz 12 -0.168188 1 Ne dxz + Vector 12 Occ=0.000000D+00 E= 2.650268D+00 - MO Center= -1.3D-17, 1.2D-17, 7.8D-17, r^2= 4.1D-01 + MO Center= 2.3D-17, -3.3D-17, 5.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.144027 1 Ne dxz 15 -0.668473 1 Ne dzz - 10 0.519089 1 Ne dxx 14 -0.462522 1 Ne dyz - + 12 1.503209 1 Ne dxz 13 0.461894 1 Ne dyy + 10 -0.301860 1 Ne dxx 11 -0.282941 1 Ne dxy + 15 -0.160034 1 Ne dzz + Vector 13 Occ=0.000000D+00 E= 2.650268D+00 - MO Center= 6.6D-19, 1.1D-16, -3.1D-17, r^2= 4.1D-01 + MO Center= -3.9D-17, -1.4D-16, -1.1D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.752079 1 Ne dxz 15 0.704800 1 Ne dzz - 13 -0.701016 1 Ne dyy 14 -0.635785 1 Ne dyz - 11 -0.231931 1 Ne dxy - + 12 0.829827 1 Ne dxz 13 -0.787899 1 Ne dyy + 11 0.643708 1 Ne dxy 15 0.486563 1 Ne dzz + 10 0.301336 1 Ne dxx + Vector 14 Occ=0.000000D+00 E= 2.650268D+00 - MO Center= -3.0D-17, -7.9D-17, -4.0D-17, r^2= 4.1D-01 + MO Center= -1.1D-16, -7.2D-17, -1.4D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.316303 1 Ne dyz 12 0.843821 1 Ne dxz - 11 -0.647013 1 Ne dxy 10 -0.212470 1 Ne dxx - + 15 -0.831067 1 Ne dzz 11 0.769479 1 Ne dxy + 10 0.685607 1 Ne dxx 12 0.152654 1 Ne dxz + Vector 15 Occ=0.000000D+00 E= 4.806081D+00 - MO Center= 3.1D-17, 1.2D-17, 5.5D-17, r^2= 5.6D-01 + MO Center= 4.1D-17, 5.3D-18, 2.2D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.651570 1 Ne s 10 -1.416252 1 Ne dxx 13 -1.416252 1 Ne dyy 15 -1.416252 1 Ne dzz 1 -0.442698 1 Ne s 2 0.394288 1 Ne s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.26E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.10E-2 1.42E-2 1.90E-2 2.50E-2 2.50E-2 2.50E-2 2.50E-2 0.0 0.0 0.0 +dft: xc 5 5 5 2.30E-2 2.47E-2 2.70E-2 2.88E-2 2.89E-2 2.89E-2 5.77E-3 0.0 0.0 0.0 +dft:xcrho 40 42 45 1.00E-3 2.00E-3 3.00E-3 2.50E-3 2.75E-3 2.97E-3 6.60E-5 0.0 0.0 0.0 +dft:tabcd 40 42 45 0.0 2.25E-3 4.00E-3 1.46E-3 1.72E-3 1.87E-3 4.16E-5 0.0 0.0 0.0 +dft:ebf 40 42 45 1.00E-3 2.00E-3 3.00E-3 2.06E-3 2.35E-3 2.58E-3 5.73E-5 0.0 0.0 0.0 +dft:excf 40 42 45 0.0 5.00E-4 1.00E-3 3.45E-4 3.73E-4 4.07E-4 9.05E-6 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 3.11E-4 3.12E-4 3.12E-4 5.21E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.76E-5 3.86E-5 7.72E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 4.88E-4 4.88E-4 4.89E-4 9.78E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.85E-3 1.86E-3 1.86E-3 3.71E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 2.30E-2 2.47E-2 2.70E-2 2.93E-2 2.93E-2 2.93E-2 5.86E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 9.99E-4 9.99E-4 1.00E-3 1.08E-3 1.12E-3 1.13E-3 2.76E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.00E-3 4.00E-3 4.16E-3 4.18E-3 4.19E-3 4.19E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.50E-2 4.77E-2 5.30E-2 6.37E-2 6.37E-2 6.37E-2 6.37E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.40E-2 5.85E-2 6.50E-2 7.97E-2 7.97E-2 7.97E-2 7.97E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 9.96D-05s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F T T F 0.000000 1.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1345,12 +1533,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1986 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -1362,7 +1549,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1377,7 +1564,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1386,17 +1573,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Becke88 Exchange (AD Becke, Phys.Rev.A 38, 3098 (1988) doi:10.1103/PhysRevA.38.3098) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -1405,181 +1587,635 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.94 12937919 + Stack Space remaining (MW): 13.11 13107024 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.5676606007 -1.29D+02 1.08D-02 8.85D-02 0.1 + d= 0,ls=0.0,diis 2 -128.5675751332 8.55D-05 6.97D-03 3.25D-02 0.2 + d= 0,ls=0.0,diis 3 -128.5691400009 -1.56D-03 2.53D-03 1.02D-02 0.2 + d= 0,ls=0.0,diis 4 -128.5698749896 -7.35D-04 7.66D-06 1.18D-07 0.2 + d= 0,ls=0.0,diis 5 -128.5698749976 -8.02D-09 4.77D-07 3.83D-10 0.2 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -128.569874997640 + One electron energy = -182.248714580806 + Coulomb energy = 65.760923452798 + Exchange-Corr. energy = -12.082083869632 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999362655 + + Total iterative time = 0.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.050330D+01 + MO Center= -4.0D-18, -4.9D-18, -9.3D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999204 1 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.281663D+00 + MO Center= -1.9D-17, 4.5D-17, -5.9D-18, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.565181 1 Ne s 3 0.533108 1 Ne s + 1 -0.260084 1 Ne s + + Vector 3 Occ=2.000000D+00 E=-4.440447D-01 + MO Center= 3.7D-17, 4.2D-17, -1.1D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.798240 1 Ne px 7 0.333922 1 Ne px + + Vector 4 Occ=2.000000D+00 E=-4.440447D-01 + MO Center= 8.8D-18, -8.5D-17, 1.1D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.758460 1 Ne py 8 0.317281 1 Ne py + 6 0.248951 1 Ne pz + + Vector 5 Occ=2.000000D+00 E=-4.440447D-01 + MO Center= 9.0D-18, -1.5D-17, 4.8D-18, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.760770 1 Ne pz 9 0.318247 1 Ne pz + 5 -0.250322 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.011814D-01 + MO Center= -1.0D-17, 1.5D-16, -4.2D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.987372 1 Ne pz 6 -0.726621 1 Ne pz + 8 -0.418489 1 Ne py 5 0.307972 1 Ne py + + Vector 7 Occ=0.000000D+00 E= 8.011814D-01 + MO Center= 2.0D-16, -3.6D-17, 2.8D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.069712 1 Ne px 4 -0.787216 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.011814D-01 + MO Center= -1.0D-16, 8.0D-16, 3.5D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.988612 1 Ne py 5 -0.727534 1 Ne py + 9 0.413919 1 Ne pz 6 -0.304609 1 Ne pz + + Vector 9 Occ=0.000000D+00 E= 1.075930D+00 + MO Center= -1.2D-16, -9.4D-16, 1.7D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.618471 1 Ne s 2 -1.480128 1 Ne s + 10 -0.545133 1 Ne dxx 13 -0.545133 1 Ne dyy + 15 -0.545133 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.644024D+00 + MO Center= -1.2D-17, 1.1D-16, -2.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.781405 1 Ne dxx 13 -0.767217 1 Ne dyy + 11 -0.652927 1 Ne dxy 12 0.397311 1 Ne dxz + + Vector 11 Occ=0.000000D+00 E= 2.644024D+00 + MO Center= 8.8D-17, -1.1D-16, 6.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.139826 1 Ne dxy 12 -1.037485 1 Ne dxz + 10 0.414760 1 Ne dxx 13 -0.306963 1 Ne dyy + 14 0.262065 1 Ne dyz + + Vector 12 Occ=0.000000D+00 E= 2.644024D+00 + MO Center= -5.8D-17, 1.9D-16, 1.3D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.430536 1 Ne dyz 11 -0.704065 1 Ne dxy + 12 -0.613550 1 Ne dxz 10 -0.164189 1 Ne dxx + + Vector 13 Occ=0.000000D+00 E= 2.644024D+00 + MO Center= 1.6D-16, 8.9D-17, -4.6D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.171802 1 Ne dxz 14 0.928205 1 Ne dyz + 11 0.829059 1 Ne dxy 15 -0.160050 1 Ne dzz + + Vector 14 Occ=0.000000D+00 E= 2.644024D+00 + MO Center= 4.0D-17, -3.2D-17, -9.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.978569 1 Ne dzz 13 -0.546799 1 Ne dyy + 10 -0.431771 1 Ne dxx 11 0.302385 1 Ne dxy + + Vector 15 Occ=0.000000D+00 E= 4.775766D+00 + MO Center= -3.1D-17, -2.2D-17, 1.8D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.652369 1 Ne s 10 -1.416834 1 Ne dxx + 13 -1.416834 1 Ne dyy 15 -1.416834 1 Ne dzz + 1 -0.439325 1 Ne s 2 0.390613 1 Ne s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 7.50E-4 1.00E-3 2.29E-4 2.31E-4 2.33E-4 4.66E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.20E-2 2.20E-2 2.20E-2 2.38E-2 2.38E-2 2.38E-2 2.38E-2 0.0 0.0 0.0 +dft: xc 5 5 5 3.80E-2 4.07E-2 4.30E-2 4.28E-2 4.28E-2 4.28E-2 8.56E-3 0.0 0.0 0.0 +dft:xcrho 30 42 50 4.00E-3 5.00E-3 6.00E-3 5.03E-3 5.20E-3 5.48E-3 1.10E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 5.00E-3 6.75E-3 8.00E-3 6.31E-3 6.50E-3 6.83E-3 1.37E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 4.00E-3 5.75E-3 8.00E-3 6.34E-3 6.62E-3 6.95E-3 1.39E-4 0.0 0.0 0.0 +dft:excf 30 42 50 0.0 1.75E-3 3.00E-3 1.73E-3 1.76E-3 1.84E-3 3.69E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 2.98E-4 2.98E-4 2.99E-4 4.98E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.53E-5 3.67E-5 3.81E-5 7.63E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 4.70E-4 4.71E-4 4.72E-4 9.43E-5 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 1.69E-3 1.69E-3 1.69E-3 3.38E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 3.90E-2 4.15E-2 4.40E-2 4.33E-2 4.33E-2 4.33E-2 8.65E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 0.0 0.0 1.00E-3 1.04E-3 1.05E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 4.00E-3 3.86E-3 3.90E-3 3.91E-3 3.91E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.60E-2 7.12E-2 7.40E-2 7.58E-2 7.58E-2 7.58E-2 7.58E-2 0.0 0.0 0.0 +dft:total 1 1 1 7.60E-2 8.35E-2 8.70E-2 9.00E-2 9.00E-2 9.00E-2 9.00E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 7.47D-05s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 1.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852610 + LUMO = 1.078259 + Time after variat. SCF: 0.2 Time prior to 1st pass: 0.2 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864139 + Heap Space remaining (MW): 12.94 12937919 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.5544141084 -1.29D+02 1.02D-02 8.99D-02 0.3 - d= 0,ls=0.0,diis 2 -128.5545496230 -1.36D-04 6.60D-03 2.71D-02 0.3 - d= 0,ls=0.0,diis 3 -128.5557225029 -1.17D-03 2.55D-03 1.03D-02 0.4 - d= 0,ls=0.0,diis 4 -128.5564640040 -7.42D-04 7.10D-06 1.00D-07 0.4 - d= 0,ls=0.0,diis 5 -128.5564640108 -6.75D-09 3.23D-07 1.67D-10 0.5 + d= 0,ls=0.0,diis 1 -128.5544140622 -1.29D+02 1.02D-02 8.99D-02 0.2 + d= 0,ls=0.0,diis 2 -128.5545495792 -1.36D-04 6.60D-03 2.71D-02 0.2 + d= 0,ls=0.0,diis 3 -128.5557225008 -1.17D-03 2.55D-03 1.03D-02 0.2 + d= 0,ls=0.0,diis 4 -128.5564640038 -7.42D-04 7.10D-06 1.00D-07 0.2 + d= 0,ls=0.0,diis 5 -128.5564640106 -6.75D-09 3.23D-07 1.68D-10 0.3 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.556464010788 - One electron energy = -182.269022521163 - Coulomb energy = 65.783675126674 - Exchange-Corr. energy = -12.071116616298 + Total DFT energy = -128.556464010564 + One electron energy = -182.269022466282 + Coulomb energy = 65.783675064152 + Exchange-Corr. energy = -12.071116608434 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999365919 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.049530D+01 - MO Center= 2.1D-18, -4.7D-18, 1.5D-18, r^2= 9.5D-03 + MO Center= 2.7D-18, -1.9D-18, 2.1D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999152 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.280574D+00 - MO Center= -7.7D-17, 9.0D-17, 1.2D-17, r^2= 2.8D-01 + MO Center= 6.1D-17, 2.1D-17, 3.2D-17, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.564402 1 Ne s 3 0.532798 1 Ne s 1 -0.259925 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-4.433937D-01 - MO Center= 3.3D-17, 1.8D-17, -1.3D-17, r^2= 3.6D-01 + MO Center= 1.6D-17, -7.5D-18, -3.9D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.733233 1 Ne pz 4 -0.323435 1 Ne px - 9 0.305699 1 Ne pz - + 6 0.788732 1 Ne pz 9 0.328837 1 Ne pz + Vector 4 Occ=2.000000D+00 E=-4.433937D-01 - MO Center= 7.4D-17, -2.8D-18, 2.2D-17, r^2= 3.6D-01 + MO Center= -1.0D-17, -9.2D-19, -4.1D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.732256 1 Ne px 6 0.323830 1 Ne pz - 7 0.305291 1 Ne px - + 5 0.790136 1 Ne py 8 0.329423 1 Ne py + Vector 5 Occ=2.000000D+00 E=-4.433937D-01 - MO Center= -6.1D-17, -7.7D-17, -3.8D-18, r^2= 3.6D-01 + MO Center= -9.1D-17, 3.0D-17, -3.4D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.800505 1 Ne py 8 0.333746 1 Ne py - + 4 0.796349 1 Ne px 7 0.332013 1 Ne px + Vector 6 Occ=0.000000D+00 E= 8.073067D-01 - MO Center= 1.7D-17, 3.0D-17, -6.0D-17, r^2= 1.1D+00 + MO Center= -3.1D-16, -2.4D-17, -9.5D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.012132 1 Ne pz 6 -0.744053 1 Ne pz - 8 0.348452 1 Ne py 5 -0.256159 1 Ne py - + 7 0.992283 1 Ne px 4 -0.729461 1 Ne px + 9 0.412465 1 Ne pz 6 -0.303217 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 8.073067D-01 - MO Center= -4.3D-17, -7.9D-17, -3.6D-17, r^2= 1.1D+00 + MO Center= -4.4D-17, 8.8D-17, 1.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.838280 1 Ne py 7 0.632441 1 Ne px - 5 -0.616248 1 Ne py 4 -0.464929 1 Ne px - 9 -0.228727 1 Ne pz 6 0.168145 1 Ne pz - + 9 0.843759 1 Ne pz 6 -0.620276 1 Ne pz + 8 0.560032 1 Ne py 5 -0.411699 1 Ne py + 7 -0.359785 1 Ne px 4 0.264490 1 Ne px + Vector 8 Occ=0.000000D+00 E= 8.073067D-01 - MO Center= -3.7D-17, 7.4D-19, 1.8D-19, r^2= 1.1D+00 + MO Center= -5.2D-17, -2.6D-16, 9.1D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.863625 1 Ne px 4 -0.634880 1 Ne px - 8 -0.575221 1 Ne py 5 0.422865 1 Ne py - 9 0.279791 1 Ne pz 6 -0.205684 1 Ne pz - + 8 0.917124 1 Ne py 5 -0.674209 1 Ne py + 9 -0.522450 1 Ne pz 6 0.384071 1 Ne pz + 7 0.202336 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.079482D+00 - MO Center= 1.3D-16, 9.9D-17, -1.0D-16, r^2= 9.2D-01 + MO Center= 4.1D-16, 1.3D-16, -9.3D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.615514 1 Ne s 2 -1.480753 1 Ne s 10 -0.543666 1 Ne dxx 13 -0.543666 1 Ne dyy 15 -0.543666 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.641980D+00 - MO Center= -1.7D-16, -1.2D-16, 9.4D-17, r^2= 4.1D-01 + MO Center= -2.6D-18, -6.4D-17, -6.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.417827 1 Ne dxy 12 -0.510827 1 Ne dxz - 15 -0.447526 1 Ne dzz 14 0.314192 1 Ne dyz - 10 0.309300 1 Ne dxx - + 14 1.598583 1 Ne dyz 12 -0.448604 1 Ne dxz + 11 0.409628 1 Ne dxy 10 -0.156878 1 Ne dxx + Vector 11 Occ=0.000000D+00 E= 2.641980D+00 - MO Center= -1.2D-16, 3.2D-17, 1.3D-16, r^2= 4.1D-01 + MO Center= -9.8D-17, -7.1D-18, -6.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.627056 1 Ne dxz 11 0.550185 1 Ne dxy - 14 0.178958 1 Ne dyz - + 12 1.004648 1 Ne dxz 10 0.653163 1 Ne dxx + 13 -0.617523 1 Ne dyy 14 0.554349 1 Ne dyz + 11 -0.254807 1 Ne dxy + Vector 12 Occ=0.000000D+00 E= 2.641980D+00 - MO Center= -5.5D-17, 5.9D-17, -1.7D-16, r^2= 4.1D-01 + MO Center= 1.5D-16, 1.1D-16, -9.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.850488 1 Ne dzz 14 0.672703 1 Ne dyz - 11 0.561750 1 Ne dxy 13 -0.462296 1 Ne dyy - 10 -0.388191 1 Ne dxx 12 -0.237547 1 Ne dxz - + 12 1.247724 1 Ne dxz 13 0.585955 1 Ne dyy + 10 -0.560056 1 Ne dxx 11 -0.266782 1 Ne dxy + 14 0.238028 1 Ne dyz + Vector 13 Occ=0.000000D+00 E= 2.641980D+00 - MO Center= 2.4D-17, -4.7D-17, 4.9D-17, r^2= 4.1D-01 + MO Center= 5.2D-18, 1.0D-16, 2.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.114136 1 Ne dyz 10 0.679406 1 Ne dxx - 11 -0.523312 1 Ne dxy 13 -0.480576 1 Ne dyy - 15 -0.198829 1 Ne dzz - + 11 1.641758 1 Ne dxy 12 0.468728 1 Ne dxz + 14 -0.272846 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.641980D+00 - MO Center= 1.1D-16, 3.5D-17, 1.4D-16, r^2= 4.1D-01 + MO Center= 9.3D-18, 5.8D-17, 9.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.084172 1 Ne dyz 13 0.728669 1 Ne dyy - 10 -0.537124 1 Ne dxx 11 -0.312479 1 Ne dxy - 15 -0.191545 1 Ne dzz - + 15 0.996509 1 Ne dzz 13 -0.515051 1 Ne dyy + 10 -0.481458 1 Ne dxx + Vector 15 Occ=0.000000D+00 E= 4.777062D+00 - MO Center= -1.1D-17, 2.6D-17, 2.8D-17, r^2= 5.6D-01 + MO Center= 1.9D-17, 2.2D-17, 1.7D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.655347 1 Ne s 10 -1.417399 1 Ne dxx 13 -1.417399 1 Ne dyy 15 -1.417399 1 Ne dzz 1 -0.439528 1 Ne s 2 0.389365 1 Ne s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.29E-4 2.30E-4 2.31E-4 4.63E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.10E-2 2.15E-2 2.20E-2 2.37E-2 2.37E-2 2.38E-2 2.38E-2 0.0 0.0 0.0 +dft: xc 5 5 5 4.10E-2 4.20E-2 4.30E-2 4.34E-2 4.34E-2 4.34E-2 8.67E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 4.00E-3 5.00E-3 7.00E-3 4.80E-3 5.17E-3 5.65E-3 1.13E-4 0.0 0.0 0.0 +dft:tabcd 35 42 50 6.00E-3 7.75E-3 1.00E-2 5.98E-3 6.46E-3 6.99E-3 1.40E-4 0.0 0.0 0.0 +dft:ebf 35 42 50 6.00E-3 6.50E-3 8.00E-3 6.17E-3 6.58E-3 7.04E-3 1.41E-4 0.0 0.0 0.0 +dft:excf 35 42 50 0.0 1.50E-3 2.00E-3 1.63E-3 1.76E-3 1.91E-3 3.82E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 2.91E-4 2.92E-4 2.93E-4 4.88E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.88E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 4.70E-4 4.71E-4 4.72E-4 9.44E-5 0.0 0.0 0.0 +dft:diis 5 5 5 9.99E-4 9.99E-4 1.00E-3 1.68E-3 1.68E-3 1.69E-3 3.37E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 4.20E-2 4.30E-2 4.40E-2 4.38E-2 4.38E-2 4.38E-2 8.76E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 0.0 0.0 9.93E-4 1.02E-3 1.04E-3 2.53E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 4.09E-3 4.13E-3 4.14E-3 4.14E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.80E-2 7.20E-2 7.50E-2 7.65E-2 7.65E-2 7.65E-2 7.65E-2 0.0 0.0 0.0 +dft:total 1 1 1 7.70E-2 8.32E-2 8.70E-2 8.97E-2 8.97E-2 8.97E-2 8.97E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 1.24D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.194300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F T T F 0.000000 1.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1597,12 +2233,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -1614,7 +2250,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1629,7 +2265,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1638,18 +2274,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.19430000 Hartree-Fock Exchange - 1.00000000 B97 Exchange (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -1658,183 +2288,1000 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 + #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.94 12937919 + Stack Space remaining (MW): 13.11 13107024 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.4260206221 -1.28D+02 6.98D-03 5.59D-02 0.3 + d= 0,ls=0.0,diis 2 -128.4262904018 -2.70D-04 4.37D-03 1.41D-02 0.3 + d= 0,ls=0.0,diis 3 -128.4270475892 -7.57D-04 1.46D-03 3.37D-03 0.3 + d= 0,ls=0.0,diis 4 -128.4272894818 -2.42D-04 4.14D-06 2.04D-08 0.4 + d= 0,ls=0.0,diis 5 -128.4272894834 -1.60D-09 2.49D-07 1.03D-10 0.4 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -128.427289483440 + One electron energy = -182.302937077748 + Coulomb energy = 65.823352652389 + Exchange-Corr. energy = -11.947705058081 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999367694 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.088890D+01 + MO Center= 4.0D-18, 3.4D-18, -2.3D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999409 1 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.403928D+00 + MO Center= 1.7D-17, -1.2D-16, -4.1D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.569125 1 Ne s 3 0.517798 1 Ne s + 1 -0.258951 1 Ne s + + Vector 3 Occ=2.000000D+00 E=-5.147315D-01 + MO Center= -7.3D-17, 1.0D-17, -5.8D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.762432 1 Ne px 7 0.317316 1 Ne px + 6 0.181052 1 Ne pz 5 -0.170127 1 Ne py + + Vector 4 Occ=2.000000D+00 E=-5.147315D-01 + MO Center= 3.0D-17, 2.4D-17, -2.7D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.610871 1 Ne py 6 -0.458038 1 Ne pz + 8 0.254238 1 Ne py 4 0.245077 1 Ne px + 9 -0.190631 1 Ne pz + + Vector 5 Occ=2.000000D+00 E=-5.147315D-01 + MO Center= -3.4D-17, 1.1D-16, 1.2D-16, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.632808 1 Ne pz 5 0.490835 1 Ne py + 9 0.263368 1 Ne pz 8 0.204280 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.736758D-01 + MO Center= 1.4D-17, 1.9D-16, -5.5D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.008345 1 Ne pz 6 -0.740859 1 Ne pz + 8 -0.370723 1 Ne py 5 0.272380 1 Ne py + + Vector 7 Occ=0.000000D+00 E= 8.736758D-01 + MO Center= 7.9D-16, 4.0D-17, 9.1D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.072277 1 Ne px 4 -0.787832 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.736758D-01 + MO Center= 2.9D-17, -7.5D-16, -2.4D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.007612 1 Ne py 5 -0.740321 1 Ne py + 9 0.368252 1 Ne pz 6 -0.270565 1 Ne pz + + Vector 9 Occ=0.000000D+00 E= 1.143535D+00 + MO Center= -8.7D-16, 4.9D-16, 6.9D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.628512 1 Ne s 2 -1.477009 1 Ne s + 10 -0.549561 1 Ne dxx 13 -0.549561 1 Ne dyy + 15 -0.549561 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.717569D+00 + MO Center= 2.7D-17, 1.4D-17, 6.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.559433 1 Ne dyz 11 0.523305 1 Ne dxy + 10 0.274756 1 Ne dxx 12 -0.259014 1 Ne dxz + 13 -0.151151 1 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.717569D+00 + MO Center= -1.7D-17, 1.2D-18, -2.0D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.355869 1 Ne dxz 11 -0.808370 1 Ne dxy + 10 0.361226 1 Ne dxx 14 0.302742 1 Ne dyz + 13 -0.259752 1 Ne dyy + + Vector 12 Occ=0.000000D+00 E= 2.717569D+00 + MO Center= 3.2D-18, 1.8D-16, 8.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.860917 1 Ne dxx 13 -0.611891 1 Ne dyy + 14 -0.583825 1 Ne dyz 12 -0.542901 1 Ne dxz + 15 -0.249026 1 Ne dzz + + Vector 13 Occ=0.000000D+00 E= 2.717569D+00 + MO Center= 6.6D-17, 2.5D-18, -3.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.304120 1 Ne dxy 12 0.826063 1 Ne dxz + 15 -0.396362 1 Ne dzz 14 -0.360681 1 Ne dyz + 13 0.260413 1 Ne dyy + + Vector 14 Occ=0.000000D+00 E= 2.717569D+00 + MO Center= -2.8D-17, 9.3D-17, 1.3D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.869085 1 Ne dzz 13 -0.683708 1 Ne dyy + 11 0.602295 1 Ne dxy 12 0.342652 1 Ne dxz + 10 -0.185377 1 Ne dxx + + Vector 15 Occ=0.000000D+00 E= 4.897677D+00 + MO Center= 7.9D-18, 3.7D-18, 1.0D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.645459 1 Ne s 10 -1.415116 1 Ne dxx + 13 -1.415116 1 Ne dyy 15 -1.415116 1 Ne dzz + 1 -0.439562 1 Ne s 2 0.396651 1 Ne s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.22E-4 2.24E-4 4.48E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.20E-2 2.32E-2 2.40E-2 2.38E-2 2.38E-2 2.38E-2 2.38E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.40E-2 7.50E-2 7.60E-2 7.53E-2 7.53E-2 7.53E-2 1.51E-2 0.0 0.0 0.0 +dft:xcrho 30 42 55 5.00E-3 6.50E-3 9.00E-3 4.93E-3 5.15E-3 5.31E-3 9.66E-5 0.0 0.0 0.0 +dft:tabcd 30 42 55 3.00E-3 6.00E-3 9.00E-3 6.04E-3 6.40E-3 6.56E-3 1.19E-4 0.0 0.0 0.0 +dft:ebf 30 42 55 6.00E-3 7.50E-3 1.00E-2 6.13E-3 6.51E-3 6.72E-3 1.22E-4 0.0 0.0 0.0 +dft:excf 30 42 55 3.00E-2 3.17E-2 3.30E-2 3.19E-2 3.38E-2 3.49E-2 6.35E-4 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 2.89E-4 2.90E-4 2.91E-4 4.85E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.76E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 1.00E-3 1.75E-3 2.00E-3 4.84E-4 4.86E-4 4.88E-4 9.75E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 1.70E-3 1.70E-3 1.70E-3 3.40E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.50E-2 7.60E-2 7.70E-2 7.58E-2 7.58E-2 7.58E-2 1.52E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 9.99E-4 1.50E-3 2.00E-3 1.00E-3 1.04E-3 1.06E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 4.00E-3 4.04E-3 4.05E-3 4.05E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 9.96D-05s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F T T F 0.000000 1.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852610 + LUMO = 1.078259 + + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 + + #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.94 12937919 + Stack Space remaining (MW): 13.11 13107024 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.4577609884 -1.28D+02 7.08D-03 5.10D-02 0.4 + d= 0,ls=0.0,diis 2 -128.4580138311 -2.53D-04 4.29D-03 1.44D-02 0.5 + d= 0,ls=0.0,diis 3 -128.4588310838 -8.17D-04 1.34D-03 2.86D-03 0.5 + d= 0,ls=0.0,diis 4 -128.4590360738 -2.05D-04 4.27D-06 2.28D-08 0.5 + d= 0,ls=0.0,diis 5 -128.4590360755 -1.76D-09 2.36D-07 9.23D-11 0.5 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -128.459036075529 + One electron energy = -182.297627331827 + Coulomb energy = 65.817647735495 + Exchange-Corr. energy = -11.979056479197 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999366693 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.093466D+01 + MO Center= 2.6D-18, -7.3D-19, -4.1D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999489 1 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.413873D+00 + MO Center= 1.8D-17, -6.9D-18, 4.3D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.569425 1 Ne s 3 0.517858 1 Ne s + 1 -0.258940 1 Ne s + + Vector 3 Occ=2.000000D+00 E=-5.205989D-01 + MO Center= -3.4D-17, 1.0D-17, 1.9D-18, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.679360 1 Ne px 5 -0.425481 1 Ne py + 7 0.283035 1 Ne px 8 -0.177264 1 Ne py + + Vector 4 Occ=2.000000D+00 E=-5.205989D-01 + MO Center= -4.7D-17, -7.5D-17, -1.6D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.667695 1 Ne py 4 0.415361 1 Ne px + 8 0.278175 1 Ne py 7 0.173048 1 Ne px + 6 0.156113 1 Ne pz + + Vector 5 Occ=2.000000D+00 E=-5.205989D-01 + MO Center= -8.6D-17, 4.0D-17, -1.0D-16, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.786252 1 Ne pz 9 0.327568 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 8.766974D-01 + MO Center= -1.6D-16, 4.9D-16, -6.1D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.043814 1 Ne py 5 -0.767170 1 Ne py + 7 -0.244707 1 Ne px 4 0.179852 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 8.766974D-01 + MO Center= 9.8D-16, 2.7D-16, 5.2D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.922811 1 Ne px 4 -0.678236 1 Ne px + 9 0.490052 1 Ne pz 6 -0.360172 1 Ne pz + 8 0.251799 1 Ne py 5 -0.185064 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 8.766974D-01 + MO Center= -2.5D-16, 3.3D-18, 5.0D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.953561 1 Ne pz 6 -0.700836 1 Ne pz + 7 -0.493631 1 Ne px 4 0.362803 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.146612D+00 + MO Center= -5.5D-16, -7.1D-16, -9.2D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.630255 1 Ne s 2 -1.476671 1 Ne s + 10 -0.550450 1 Ne dxx 13 -0.550450 1 Ne dyy + 15 -0.550450 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.724923D+00 + MO Center= -5.1D-17, -1.8D-17, 8.9D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.464349 1 Ne dxz 11 -0.869718 1 Ne dxy + 14 0.296860 1 Ne dyz + + Vector 11 Occ=0.000000D+00 E= 2.724923D+00 + MO Center= 5.0D-17, -2.4D-16, 1.2D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.647021 1 Ne dyz 11 0.332462 1 Ne dxy + 10 -0.231507 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 2.724923D+00 + MO Center= -1.1D-16, 1.9D-17, -4.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.952527 1 Ne dxx 13 -0.600235 1 Ne dyy + 15 -0.352293 1 Ne dzz 14 0.343773 1 Ne dyz + 11 0.308653 1 Ne dxy + + Vector 13 Occ=0.000000D+00 E= 2.724923D+00 + MO Center= -4.8D-17, 4.0D-17, 7.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.171158 1 Ne dxy 12 0.801500 1 Ne dxz + 13 0.503866 1 Ne dyy 15 -0.468872 1 Ne dzz + 14 -0.189985 1 Ne dyz + + Vector 14 Occ=0.000000D+00 E= 2.724923D+00 + MO Center= 1.3D-17, -1.4D-18, 3.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.816199 1 Ne dxy 15 0.800743 1 Ne dzz + 13 -0.607256 1 Ne dyy 12 0.440593 1 Ne dxz + 14 -0.211947 1 Ne dyz 10 -0.193487 1 Ne dxx + + Vector 15 Occ=0.000000D+00 E= 4.905964D+00 + MO Center= -7.1D-18, -1.4D-17, 7.3D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.643714 1 Ne s 10 -1.414771 1 Ne dxx + 13 -1.414771 1 Ne dyy 15 -1.414771 1 Ne dzz + 1 -0.439391 1 Ne s 2 0.397479 1 Ne s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.23E-4 2.24E-4 4.48E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.20E-2 2.27E-2 2.30E-2 2.38E-2 2.38E-2 2.38E-2 2.38E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.30E-2 7.42E-2 7.70E-2 7.68E-2 7.68E-2 7.68E-2 1.54E-2 0.0 0.0 0.0 +dft:xcrho 30 42 55 5.00E-3 6.00E-3 7.00E-3 4.92E-3 5.15E-3 5.31E-3 9.66E-5 0.0 0.0 0.0 +dft:tabcd 30 42 55 3.00E-3 5.50E-3 7.00E-3 6.43E-3 6.71E-3 7.15E-3 1.30E-4 0.0 0.0 0.0 +dft:ebf 30 42 55 3.00E-3 5.25E-3 8.00E-3 6.20E-3 6.57E-3 6.99E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 30 42 55 3.10E-2 3.42E-2 3.70E-2 3.18E-2 3.37E-2 3.56E-2 6.47E-4 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 2.93E-4 2.94E-4 2.95E-4 4.91E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.67E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 4.76E-4 4.77E-4 4.79E-4 9.58E-5 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 1.68E-3 1.68E-3 1.68E-3 3.37E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.40E-2 7.52E-2 7.80E-2 7.73E-2 7.73E-2 7.73E-2 1.55E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 9.98E-4 1.03E-3 1.05E-3 2.56E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 4.00E-3 3.99E-3 4.03E-3 4.04E-3 4.04E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 1.24D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 1.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + mPW91 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852610 + LUMO = 1.078259 + Time after variat. SCF: 0.5 Time prior to 1st pass: 0.5 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864139 + Heap Space remaining (MW): 12.94 12937919 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.4260206228 -1.28D+02 6.98D-03 5.59D-02 0.6 - d= 0,ls=0.0,diis 2 -128.4262904025 -2.70D-04 4.37D-03 1.41D-02 0.6 - d= 0,ls=0.0,diis 3 -128.4270475894 -7.57D-04 1.46D-03 3.37D-03 0.7 - d= 0,ls=0.0,diis 4 -128.4272894821 -2.42D-04 4.14D-06 2.04D-08 0.7 - d= 0,ls=0.0,diis 5 -128.4272894836 -1.60D-09 2.49D-07 1.03D-10 0.8 + d= 0,ls=0.0,diis 1 -128.5535886279 -1.29D+02 1.02D-02 9.08D-02 0.5 + d= 0,ls=0.0,diis 2 -128.5537213563 -1.33D-04 6.64D-03 2.72D-02 0.6 + d= 0,ls=0.0,diis 3 -128.5548837729 -1.16D-03 2.58D-03 1.06D-02 0.6 + d= 0,ls=0.0,diis 4 -128.5556448542 -7.61D-04 7.64D-06 1.10D-07 0.6 + d= 0,ls=0.0,diis 5 -128.5556448617 -7.54D-09 2.33D-07 8.53D-11 0.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.427289483646 - One electron energy = -182.302937078106 - Coulomb energy = 65.823352652580 - Exchange-Corr. energy = -11.947705058121 + Total DFT energy = -128.555644861708 + One electron energy = -182.270042526732 + Coulomb energy = 65.784836206654 + Exchange-Corr. energy = -12.070438541631 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 9.999999367694 - - Total iterative time = 0.3s + Numeric. integr. density = 9.999999365966 + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.088890D+01 - MO Center= 1.1D-17, -1.6D-17, 1.8D-18, r^2= 9.5D-03 + + Vector 1 Occ=2.000000D+00 E=-3.049699D+01 + MO Center= 2.0D-18, 6.8D-19, -1.6D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.999409 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.403928D+00 - MO Center= -1.4D-17, 1.7D-17, -2.8D-17, r^2= 2.7D-01 + 1 0.999143 1 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.280509D+00 + MO Center= -2.9D-17, 3.1D-17, -1.5D-20, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.569125 1 Ne s 3 0.517798 1 Ne s - 1 -0.258951 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-5.147315D-01 - MO Center= -4.7D-17, -7.6D-17, -2.5D-18, r^2= 3.6D-01 + 2 0.564467 1 Ne s 3 0.532919 1 Ne s + 1 -0.259965 1 Ne s + + Vector 3 Occ=2.000000D+00 E=-4.438027D-01 + MO Center= -3.2D-17, 9.2D-18, -4.1D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.726655 1 Ne px 7 0.302426 1 Ne px - 6 0.270223 1 Ne pz 5 0.204884 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-5.147315D-01 - MO Center= 1.3D-17, -3.0D-17, 9.0D-17, r^2= 3.6D-01 + 6 0.663659 1 Ne pz 5 0.433495 1 Ne py + 9 0.276679 1 Ne pz 8 0.180724 1 Ne py + + Vector 4 Occ=2.000000D+00 E=-4.438027D-01 + MO Center= 1.2D-17, 1.8D-17, -2.1D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.663868 1 Ne pz 4 -0.332331 1 Ne px - 5 0.303085 1 Ne py 9 0.276295 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-5.147315D-01 - MO Center= 8.3D-18, -3.2D-17, -6.3D-19, r^2= 3.6D-01 + 4 0.754873 1 Ne px 7 0.314705 1 Ne px + 5 -0.266763 1 Ne py + + Vector 5 Occ=2.000000D+00 E=-4.438027D-01 + MO Center= 2.1D-17, -7.4D-17, 7.9D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.713574 1 Ne py 6 -0.359560 1 Ne pz - 8 0.296982 1 Ne py - - Vector 6 Occ=0.000000D+00 E= 8.736758D-01 - MO Center= 3.2D-16, 5.3D-16, 3.7D-16, r^2= 1.1D+00 + 5 0.619219 1 Ne py 6 -0.447831 1 Ne pz + 8 0.258151 1 Ne py 4 0.241926 1 Ne px + 9 -0.186700 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 8.057028D-01 + MO Center= -3.6D-16, -7.3D-17, 6.8D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.736959 1 Ne py 7 0.601398 1 Ne px - 5 -0.541464 1 Ne py 9 0.500522 1 Ne pz - 4 -0.441864 1 Ne px 6 -0.367748 1 Ne pz - - Vector 7 Occ=0.000000D+00 E= 8.736758D-01 - MO Center= -2.2D-16, 3.8D-17, 9.7D-17, r^2= 1.1D+00 + 9 0.950455 1 Ne pz 6 -0.698701 1 Ne pz + 7 -0.491315 1 Ne px 4 0.361177 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 8.057028D-01 + MO Center= 1.3D-16, -8.5D-17, 7.5D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.865670 1 Ne px 4 -0.636032 1 Ne px - 9 -0.538285 1 Ne pz 6 0.395493 1 Ne pz - 8 -0.340844 1 Ne py 5 0.250428 1 Ne py - - Vector 8 Occ=0.000000D+00 E= 8.736758D-01 - MO Center= 7.8D-17, 2.4D-17, 3.6D-17, r^2= 1.1D+00 + 7 0.758270 1 Ne px 8 -0.691943 1 Ne py + 4 -0.557421 1 Ne px 5 0.508663 1 Ne py + 9 0.318217 1 Ne pz 6 -0.233928 1 Ne pz + + Vector 8 Occ=0.000000D+00 E= 8.057028D-01 + MO Center= 4.0D-16, 5.1D-16, 3.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.784243 1 Ne pz 8 -0.704292 1 Ne py - 6 -0.576205 1 Ne pz 5 0.517463 1 Ne py - 7 0.210348 1 Ne px 4 -0.154549 1 Ne px - - Vector 9 Occ=0.000000D+00 E= 1.143535D+00 - MO Center= -2.3D-16, -5.0D-16, -5.0D-16, r^2= 9.3D-01 + 8 0.816071 1 Ne py 5 -0.599912 1 Ne py + 7 0.581941 1 Ne px 4 -0.427798 1 Ne px + 9 0.387804 1 Ne pz 6 -0.285084 1 Ne pz + + Vector 9 Occ=0.000000D+00 E= 1.079375D+00 + MO Center= -1.6D-16, -3.9D-16, -8.5D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.628512 1 Ne s 2 -1.477009 1 Ne s - 10 -0.549561 1 Ne dxx 13 -0.549561 1 Ne dyy - 15 -0.549561 1 Ne dzz - - Vector 10 Occ=0.000000D+00 E= 2.717569D+00 - MO Center= -2.0D-16, -2.4D-16, 9.8D-18, r^2= 4.1D-01 + 3 2.615581 1 Ne s 2 -1.480731 1 Ne s + 10 -0.543694 1 Ne dxx 13 -0.543694 1 Ne dyy + 15 -0.543694 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.642329D+00 + MO Center= 1.2D-17, 9.6D-17, 1.3D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.126186 1 Ne dxy 13 0.753945 1 Ne dyy - 10 -0.408058 1 Ne dxx 15 -0.345887 1 Ne dzz - - Vector 11 Occ=0.000000D+00 E= 2.717569D+00 - MO Center= 2.9D-16, 8.5D-17, 1.8D-16, r^2= 4.1D-01 + 14 1.235273 1 Ne dyz 11 1.208008 1 Ne dxy + + Vector 11 Occ=0.000000D+00 E= 2.642329D+00 + MO Center= 9.2D-17, 1.5D-16, -2.7D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.093193 1 Ne dxy 12 0.763612 1 Ne dxz - 13 -0.575810 1 Ne dyy 10 0.482338 1 Ne dxx - 14 0.275565 1 Ne dyz - - Vector 12 Occ=0.000000D+00 E= 2.717569D+00 - MO Center= -1.9D-16, 9.0D-17, -5.6D-17, r^2= 4.1D-01 + 12 1.162233 1 Ne dxz 11 -0.856081 1 Ne dxy + 14 0.784953 1 Ne dyz 15 0.302177 1 Ne dzz + 10 -0.232108 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 2.642329D+00 + MO Center= 7.5D-17, -5.6D-17, 6.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.472530 1 Ne dxz 14 -0.649778 1 Ne dyz - 11 -0.544987 1 Ne dxy 10 -0.174580 1 Ne dxx - 13 0.159748 1 Ne dyy - - Vector 13 Occ=0.000000D+00 E= 2.717569D+00 - MO Center= 4.0D-17, -8.3D-17, -4.8D-17, r^2= 4.1D-01 + 12 0.941792 1 Ne dxz 14 -0.866449 1 Ne dyz + 11 0.845852 1 Ne dxy 10 -0.463876 1 Ne dxx + 13 0.249870 1 Ne dyy 15 0.214006 1 Ne dzz + + Vector 13 Occ=0.000000D+00 E= 2.642329D+00 + MO Center= 7.7D-17, -7.4D-18, -1.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.872578 1 Ne dzz 10 -0.619012 1 Ne dxx - 14 -0.594362 1 Ne dyz 11 0.428520 1 Ne dxy - 13 -0.253566 1 Ne dyy 12 -0.213015 1 Ne dxz - - Vector 14 Occ=0.000000D+00 E= 2.717569D+00 - MO Center= 1.2D-16, 1.3D-16, 1.3D-17, r^2= 4.1D-01 + 12 0.867386 1 Ne dxz 10 0.798818 1 Ne dxx + 15 -0.659840 1 Ne dzz 14 -0.233104 1 Ne dyz + + Vector 14 Occ=0.000000D+00 E= 2.642329D+00 + MO Center= -4.6D-18, 1.0D-16, 2.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.465021 1 Ne dyz 10 -0.432649 1 Ne dxx - 12 0.427712 1 Ne dxz 15 0.331681 1 Ne dzz - 11 -0.236626 1 Ne dxy - - Vector 15 Occ=0.000000D+00 E= 4.897677D+00 - MO Center= 1.7D-17, -2.1D-17, -2.1D-17, r^2= 5.6D-01 + 13 0.955560 1 Ne dyy 15 -0.652286 1 Ne dzz + 10 -0.303274 1 Ne dxx 11 -0.291037 1 Ne dxy + 14 0.229954 1 Ne dyz + + Vector 15 Occ=0.000000D+00 E= 4.776865D+00 + MO Center= 3.2D-18, 2.8D-18, -7.1D-18, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.645459 1 Ne s 10 -1.415116 1 Ne dxx - 13 -1.415116 1 Ne dyy 15 -1.415116 1 Ne dzz - 1 -0.439562 1 Ne s 2 0.396651 1 Ne s - - - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.3s wall: 0.3s + 3 2.655257 1 Ne s 10 -1.417388 1 Ne dxx + 13 -1.417388 1 Ne dyy 15 -1.417388 1 Ne dzz + 1 -0.439525 1 Ne s 2 0.389355 1 Ne s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.22E-4 2.23E-4 4.46E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.35E-2 2.40E-2 2.38E-2 2.38E-2 2.38E-2 2.38E-2 0.0 0.0 0.0 +dft: xc 5 5 5 4.20E-2 4.40E-2 4.60E-2 4.57E-2 4.57E-2 4.57E-2 9.15E-3 0.0 0.0 0.0 +dft:xcrho 30 42 50 2.00E-3 3.75E-3 6.00E-3 4.77E-3 5.20E-3 5.71E-3 1.14E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 4.00E-3 6.50E-3 1.00E-2 5.87E-3 6.60E-3 7.19E-3 1.44E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 6.00E-3 7.75E-3 9.00E-3 5.92E-3 6.61E-3 7.34E-3 1.47E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.00E-3 2.75E-3 5.00E-3 2.50E-3 2.71E-3 2.95E-3 5.91E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 5.00E-4 1.00E-3 3.16E-4 3.16E-4 3.18E-4 5.30E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.67E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 4.68E-4 4.69E-4 4.72E-4 9.45E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.25E-3 2.00E-3 1.71E-3 1.71E-3 1.72E-3 3.43E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 4.20E-2 4.40E-2 4.60E-2 4.62E-2 4.62E-2 4.62E-2 9.24E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 1.02E-3 1.06E-3 1.07E-3 2.62E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 4.15E-3 4.19E-3 4.20E-3 4.20E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.30E-2 7.47E-2 7.80E-2 7.90E-2 7.90E-2 7.90E-2 7.90E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.30E-2 8.65E-2 9.00E-2 9.23E-2 9.23E-2 9.23E-2 9.23E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 1.49D-04s + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.051510 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F T F 0.000000 1.431690 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1852,12 +3299,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Slater Exchange Functional 1.052 local + OPTX Exchange Functional 1.432 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -1869,7 +3316,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1884,7 +3331,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1893,18 +3340,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-1 Exchange (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -1913,1193 +3354,994 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 0.6 + Time prior to 1st pass: 0.6 + #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.94 12937919 + Stack Space remaining (MW): 13.11 13107024 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.5374965987 -1.29D+02 4.94D-03 5.74D-02 0.6 + d= 0,ls=0.0,diis 2 -128.5377330561 -2.36D-04 3.96D-03 7.51D-03 0.6 + d= 0,ls=0.0,diis 3 -128.5378974584 -1.64D-04 1.81D-03 5.12D-03 0.7 + d= 0,ls=0.0,diis 4 -128.5382697837 -3.72D-04 6.54D-06 6.26D-08 0.7 + d= 0,ls=0.0,diis 5 -128.5382697885 -4.73D-09 1.40D-08 5.22D-13 0.7 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -128.538269788461 + One electron energy = -182.394315475251 + Coulomb energy = 65.927544921499 + Exchange-Corr. energy = -12.071499234709 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999376862 + + Total iterative time = 0.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.044629D+01 + MO Center= -1.2D-18, 1.1D-18, -3.7D-18, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999343 1 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.294502D+00 + MO Center= 3.8D-17, -1.3D-17, -2.7D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.572164 1 Ne s 3 0.511604 1 Ne s + 1 -0.258800 1 Ne s + + Vector 3 Occ=2.000000D+00 E=-4.429215D-01 + MO Center= 4.9D-17, -1.1D-16, 6.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.608062 1 Ne pz 5 -0.506761 1 Ne py + 9 0.250672 1 Ne pz 8 -0.208911 1 Ne py + + Vector 4 Occ=2.000000D+00 E=-4.429215D-01 + MO Center= -1.2D-17, 2.6D-17, 5.7D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.586915 1 Ne py 6 0.525493 1 Ne pz + 8 0.241954 1 Ne py 9 0.216633 1 Ne pz + 4 -0.158971 1 Ne px + + Vector 5 Occ=2.000000D+00 E=-4.429215D-01 + MO Center= 1.0D-17, 2.7D-17, -6.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.775419 1 Ne px 7 0.319664 1 Ne px + 5 0.211206 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.298181D-01 + MO Center= -1.0D-17, 2.1D-17, 7.5D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.763258 1 Ne py 5 -0.559110 1 Ne py + 9 0.549531 1 Ne pz 7 0.521897 1 Ne px + 6 -0.402548 1 Ne pz 4 -0.382306 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 8.298181D-01 + MO Center= -4.4D-17, 5.2D-16, -7.3D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.870628 1 Ne pz 6 -0.637762 1 Ne pz + 8 -0.631571 1 Ne py 5 0.462645 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 8.298181D-01 + MO Center= 4.5D-17, 1.1D-17, -8.5D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.940478 1 Ne px 4 -0.688929 1 Ne px + 8 -0.418902 1 Ne py 9 -0.311362 1 Ne pz + 5 0.306858 1 Ne py 6 0.228082 1 Ne pz + + Vector 9 Occ=0.000000D+00 E= 1.102375D+00 + MO Center= -9.8D-17, -4.9D-16, 6.5D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.611528 1 Ne s 2 -1.478466 1 Ne s + 10 -0.539902 1 Ne dxx 13 -0.539902 1 Ne dyy + 15 -0.539902 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.627709D+00 + MO Center= -2.4D-17, -1.0D-16, -5.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.173297 1 Ne dyz 12 0.889541 1 Ne dxz + 11 -0.447150 1 Ne dxy 10 -0.432004 1 Ne dxx + 13 0.350414 1 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.627709D+00 + MO Center= 4.5D-17, -8.3D-18, -2.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.158192 1 Ne dyz 11 1.002474 1 Ne dxy + 12 -0.729024 1 Ne dxz 10 0.201788 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 2.627709D+00 + MO Center= 1.1D-16, -3.8D-17, 1.1D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.011492 1 Ne dxz 10 0.739407 1 Ne dxx + 13 -0.640934 1 Ne dyy 14 0.197074 1 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.627709D+00 + MO Center= 1.2D-17, -1.1D-17, -1.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.311786 1 Ne dxy 12 0.808293 1 Ne dxz + 14 -0.493047 1 Ne dyz 13 0.344545 1 Ne dyy + 10 -0.253899 1 Ne dxx + + Vector 14 Occ=0.000000D+00 E= 2.627709D+00 + MO Center= 4.0D-17, -3.1D-17, 5.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.982591 1 Ne dzz 13 -0.580762 1 Ne dyy + 10 -0.401829 1 Ne dxx 11 0.265906 1 Ne dxy + + Vector 15 Occ=0.000000D+00 E= 4.783618D+00 + MO Center= -1.7D-19, -1.2D-17, 1.0D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.663425 1 Ne s 10 -1.418825 1 Ne dxx + 13 -1.418825 1 Ne dyy 15 -1.418825 1 Ne dzz + 1 -0.439766 1 Ne s 2 0.386725 1 Ne s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.24E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.10E-2 2.20E-2 2.30E-2 2.38E-2 2.38E-2 2.38E-2 2.38E-2 0.0 0.0 0.0 +dft: xc 5 5 5 4.00E-2 4.07E-2 4.10E-2 4.40E-2 4.40E-2 4.40E-2 8.79E-3 0.0 0.0 0.0 +dft:xcrho 30 42 55 4.00E-3 4.50E-3 5.00E-3 4.32E-3 5.15E-3 5.56E-3 1.01E-4 0.0 0.0 0.0 +dft:tabcd 30 42 55 6.00E-3 7.50E-3 1.00E-2 5.34E-3 6.57E-3 7.10E-3 1.29E-4 0.0 0.0 0.0 +dft:ebf 30 42 55 5.00E-3 6.50E-3 8.00E-3 5.45E-3 6.56E-3 7.26E-3 1.32E-4 0.0 0.0 0.0 +dft:excf 30 42 55 1.00E-3 1.75E-3 2.00E-3 1.60E-3 1.88E-3 2.05E-3 3.73E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 2.95E-4 2.95E-4 2.96E-4 4.93E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.61E-5 3.77E-5 7.53E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 4.68E-4 4.68E-4 4.68E-4 9.37E-5 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 0.0 0.0 1.68E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 4.00E-2 4.07E-2 4.10E-2 4.44E-2 4.44E-2 4.44E-2 8.88E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 1.00E-3 1.75E-3 2.00E-3 1.01E-3 1.04E-3 1.05E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 4.00E-3 4.12E-3 4.16E-3 4.17E-3 4.17E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.80E-2 7.17E-2 7.40E-2 7.72E-2 7.72E-2 7.72E-2 7.72E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.00E-2 8.47E-2 8.70E-2 9.13E-2 9.13E-2 9.13E-2 9.13E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 7.47D-05s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F T T F 0.000000 1.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Perdew 1991 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852610 + LUMO = 1.078259 + + Time after variat. SCF: 0.7 + Time prior to 1st pass: 0.7 + + #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.94 12937919 + Stack Space remaining (MW): 13.11 13107024 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.5326706678 -1.29D+02 1.04D-02 9.41D-02 0.7 + d= 0,ls=0.0,diis 2 -128.5327396830 -6.90D-05 6.84D-03 2.91D-02 0.7 + d= 0,ls=0.0,diis 3 -128.5339957408 -1.26D-03 2.65D-03 1.12D-02 0.7 + d= 0,ls=0.0,diis 4 -128.5347979663 -8.02D-04 8.89D-06 1.37D-07 0.7 + d= 0,ls=0.0,diis 5 -128.5347979759 -9.61D-09 6.35D-08 5.05D-12 0.8 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -128.534797975888 + One electron energy = -182.263100346743 + Coulomb energy = 65.776848967999 + Exchange-Corr. energy = -12.048546597144 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999365088 + + Total iterative time = 0.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.049415D+01 + MO Center= 4.1D-18, -2.9D-19, -1.2D-18, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999112 1 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.280217D+00 + MO Center= 3.1D-17, -5.6D-17, -7.9D-17, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.564551 1 Ne s 3 0.532888 1 Ne s + 1 -0.260019 1 Ne s + + Vector 3 Occ=2.000000D+00 E=-4.441445D-01 + MO Center= -6.2D-18, 1.9D-17, -3.2D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.753173 1 Ne px 7 0.314282 1 Ne px + 6 -0.272106 1 Ne pz + + Vector 4 Occ=2.000000D+00 E=-4.441445D-01 + MO Center= -1.0D-17, 7.1D-17, 1.4D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.733737 1 Ne py 8 0.306172 1 Ne py + 6 0.292495 1 Ne pz + + Vector 5 Occ=2.000000D+00 E=-4.441445D-01 + MO Center= -2.1D-17, -1.3D-17, 1.6D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.694725 1 Ne pz 5 -0.320845 1 Ne py + 9 0.289893 1 Ne pz 4 0.238021 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 8.032307D-01 + MO Center= -3.7D-17, -7.7D-17, 7.1D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.894988 1 Ne py 5 -0.658115 1 Ne py + 9 -0.591712 1 Ne pz 6 0.435106 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.032307D-01 + MO Center= -5.1D-17, -5.9D-17, -6.9D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.886727 1 Ne pz 6 -0.652040 1 Ne pz + 8 0.572439 1 Ne py 5 -0.420934 1 Ne py + 7 0.202221 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.032307D-01 + MO Center= -3.2D-16, 7.9D-17, 1.1D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.053677 1 Ne px 4 -0.774804 1 Ne px + 8 -0.161781 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.079365D+00 + MO Center= 4.0D-16, 1.7D-16, 1.6D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.615992 1 Ne s 2 -1.480647 1 Ne s + 10 -0.543900 1 Ne dxx 13 -0.543900 1 Ne dyy + 15 -0.543900 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.642835D+00 + MO Center= 6.0D-17, -1.2D-16, 4.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.164983 1 Ne dyz 11 1.112729 1 Ne dxy + 12 -0.570410 1 Ne dxz 10 -0.161994 1 Ne dxx + + Vector 11 Occ=0.000000D+00 E= 2.642835D+00 + MO Center= -6.8D-17, -5.4D-17, 2.7D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.470821 1 Ne dxz 14 0.819787 1 Ne dyz + 11 -0.186284 1 Ne dxy 13 0.181666 1 Ne dyy + 10 -0.178760 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 2.642835D+00 + MO Center= -1.6D-17, 8.7D-17, 6.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.312776 1 Ne dxy 14 -0.890658 1 Ne dyz + 12 0.685241 1 Ne dxz + + Vector 13 Occ=0.000000D+00 E= 2.642835D+00 + MO Center= -1.0D-16, 1.1D-16, -1.2D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.957515 1 Ne dyy 15 -0.682806 1 Ne dzz + 10 -0.274709 1 Ne dxx 14 -0.216030 1 Ne dyz + 12 -0.188797 1 Ne dxz + + Vector 14 Occ=0.000000D+00 E= 2.642835D+00 + MO Center= -4.7D-17, 1.9D-17, -1.3D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.928343 1 Ne dxx 15 -0.726128 1 Ne dzz + 14 0.361694 1 Ne dyz 13 -0.202216 1 Ne dyy + + Vector 15 Occ=0.000000D+00 E= 4.776807D+00 + MO Center= 5.7D-18, 4.7D-18, -7.8D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.654859 1 Ne s 10 -1.417309 1 Ne dxx + 13 -1.417309 1 Ne dyy 15 -1.417309 1 Ne dzz + 1 -0.439563 1 Ne s 2 0.389549 1 Ne s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.24E-4 2.25E-4 4.50E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.35E-2 2.40E-2 2.36E-2 2.36E-2 2.36E-2 2.36E-2 0.0 0.0 0.0 +dft: xc 5 5 5 3.70E-2 4.10E-2 4.30E-2 4.36E-2 4.36E-2 4.36E-2 8.72E-3 0.0 0.0 0.0 +dft:xcrho 30 42 55 4.00E-3 5.50E-3 7.00E-3 5.08E-3 5.19E-3 5.40E-3 9.82E-5 0.0 0.0 0.0 +dft:tabcd 30 42 55 6.00E-3 6.75E-3 7.00E-3 6.30E-3 6.45E-3 6.74E-3 1.22E-4 0.0 0.0 0.0 +dft:ebf 30 42 55 4.00E-3 5.50E-3 7.00E-3 6.45E-3 6.59E-3 6.86E-3 1.25E-4 0.0 0.0 0.0 +dft:excf 30 42 55 2.00E-3 2.75E-3 4.00E-3 2.59E-3 2.69E-3 2.79E-3 5.08E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 4.99E-4 9.99E-4 2.94E-4 2.95E-4 2.96E-4 4.94E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.84E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 4.78E-4 4.80E-4 4.81E-4 9.62E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 1.69E-3 1.69E-3 1.69E-3 3.39E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 3.80E-2 4.20E-2 4.40E-2 4.41E-2 4.41E-2 4.41E-2 8.81E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.00E-3 1.04E-3 1.06E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 3.93E-3 3.97E-3 3.98E-3 3.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.80E-2 7.27E-2 7.60E-2 7.65E-2 7.65E-2 7.65E-2 7.65E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.00E-2 8.47E-2 8.70E-2 8.97E-2 8.97E-2 8.97E-2 8.97E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 9.96D-05s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F T T F 0.000000 1.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PW6B95 GGA Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852610 + LUMO = 1.078259 + Time after variat. SCF: 0.8 Time prior to 1st pass: 0.8 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864139 + Heap Space remaining (MW): 12.94 12937919 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.4577609890 -1.28D+02 7.08D-03 5.10D-02 0.9 - d= 0,ls=0.0,diis 2 -128.4580138317 -2.53D-04 4.29D-03 1.44D-02 0.9 - d= 0,ls=0.0,diis 3 -128.4588310840 -8.17D-04 1.34D-03 2.86D-03 1.0 - d= 0,ls=0.0,diis 4 -128.4590360740 -2.05D-04 4.27D-06 2.28D-08 1.0 - d= 0,ls=0.0,diis 5 -128.4590360757 -1.76D-09 2.36D-07 9.23D-11 1.1 - - - Total DFT energy = -128.459036075734 - One electron energy = -182.297627332150 - Coulomb energy = 65.817647735646 - Exchange-Corr. energy = -11.979056479231 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 9.999999366693 - - Total iterative time = 0.3s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.093466D+01 - MO Center= 2.6D-19, 4.6D-18, -1.2D-18, r^2= 9.5D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999489 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.413873D+00 - MO Center= -5.7D-17, -4.2D-17, -6.3D-17, r^2= 2.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.569425 1 Ne s 3 0.517858 1 Ne s - 1 -0.258940 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-5.205989D-01 - MO Center= -5.9D-17, 1.9D-17, 7.5D-17, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.775082 1 Ne pz 9 0.322915 1 Ne pz - 5 0.204822 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-5.205989D-01 - MO Center= -3.0D-17, 3.0D-17, 1.1D-17, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.801687 1 Ne px 7 0.333999 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-5.205989D-01 - MO Center= 6.1D-18, 1.1D-17, 3.3D-18, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.775088 1 Ne py 8 0.322917 1 Ne py - 6 -0.204817 1 Ne pz - - Vector 6 Occ=0.000000D+00 E= 8.766974D-01 - MO Center= 9.4D-16, -1.5D-16, -4.6D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.961581 1 Ne px 4 -0.706731 1 Ne px - 9 -0.442736 1 Ne pz 6 0.325397 1 Ne pz - 8 -0.185689 1 Ne py - - Vector 7 Occ=0.000000D+00 E= 8.766974D-01 - MO Center= 1.6D-17, 8.8D-17, 6.4D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.793174 1 Ne py 9 0.588367 1 Ne pz - 5 -0.582957 1 Ne py 6 -0.432431 1 Ne pz - 7 0.424067 1 Ne px 4 -0.311676 1 Ne px - - Vector 8 Occ=0.000000D+00 E= 8.766974D-01 - MO Center= -1.1D-16, 3.3D-16, -3.8D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.782907 1 Ne pz 8 -0.701091 1 Ne py - 6 -0.575411 1 Ne pz 5 0.515279 1 Ne py - 7 0.225084 1 Ne px 4 -0.165429 1 Ne px - - Vector 9 Occ=0.000000D+00 E= 1.146612D+00 - MO Center= -6.7D-16, -1.9D-16, 6.8D-16, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.630255 1 Ne s 2 -1.476671 1 Ne s - 10 -0.550450 1 Ne dxx 13 -0.550450 1 Ne dyy - 15 -0.550450 1 Ne dzz - - Vector 10 Occ=0.000000D+00 E= 2.724923D+00 - MO Center= -5.5D-17, 5.6D-17, 1.9D-16, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.387670 1 Ne dxz 11 0.754148 1 Ne dxy - 14 0.369018 1 Ne dyz 15 -0.345484 1 Ne dzz - 10 0.226085 1 Ne dxx - - Vector 11 Occ=0.000000D+00 E= 2.724923D+00 - MO Center= -7.3D-17, 5.3D-17, -2.2D-17, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.405070 1 Ne dyz 12 -0.727946 1 Ne dxz - 11 0.684673 1 Ne dxy - - Vector 12 Occ=0.000000D+00 E= 2.724923D+00 - MO Center= -6.8D-17, -7.3D-17, 7.9D-17, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.927760 1 Ne dxx 15 -0.512292 1 Ne dzz - 12 -0.460356 1 Ne dxz 13 -0.415467 1 Ne dyy - 14 -0.414903 1 Ne dyz 11 0.156013 1 Ne dxy - - Vector 13 Occ=0.000000D+00 E= 2.724923D+00 - MO Center= -1.0D-16, 3.9D-17, 3.2D-17, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.392172 1 Ne dxy 14 -0.844450 1 Ne dyz - 12 -0.342328 1 Ne dxz 10 -0.253717 1 Ne dxx - 15 0.224909 1 Ne dzz - - Vector 14 Occ=0.000000D+00 E= 2.724923D+00 - MO Center= -3.7D-18, 5.0D-17, -1.8D-17, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.896301 1 Ne dyy 15 -0.752378 1 Ne dzz - 12 -0.464060 1 Ne dxz - - Vector 15 Occ=0.000000D+00 E= 4.905964D+00 - MO Center= -2.3D-17, -9.1D-18, 2.9D-17, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.643714 1 Ne s 10 -1.414771 1 Ne dxx - 13 -1.414771 1 Ne dyy 15 -1.414771 1 Ne dzz - 1 -0.439391 1 Ne s 2 0.397479 1 Ne s - - - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.3s wall: 0.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 1 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Ne 0.50 49 3.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 MPW91 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem.A 109, 5656 (2005) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -128.50462544 - - Non-variational initial energy - ------------------------------ - - Total energy = -128.504625 - 1-e energy = -182.542959 - 2-e energy = 54.038334 - HOMO = -0.852610 - LUMO = 1.078259 - - Time after variat. SCF: 1.1 - Time prior to 1st pass: 1.1 - - #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864139 - Stack Space remaining (MW): 13.11 13107024 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.5535886282 -1.29D+02 1.02D-02 9.08D-02 1.2 - d= 0,ls=0.0,diis 2 -128.5537213566 -1.33D-04 6.64D-03 2.72D-02 1.2 - d= 0,ls=0.0,diis 3 -128.5548837731 -1.16D-03 2.58D-03 1.06D-02 1.3 - d= 0,ls=0.0,diis 4 -128.5556448544 -7.61D-04 7.64D-06 1.10D-07 1.3 - d= 0,ls=0.0,diis 5 -128.5556448619 -7.54D-09 2.33D-07 8.53D-11 1.4 - - - Total DFT energy = -128.555644861932 - One electron energy = -182.270042526739 - Coulomb energy = 65.784836206446 - Exchange-Corr. energy = -12.070438541638 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 9.999999365966 - - Total iterative time = 0.2s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.049699D+01 - MO Center= 2.4D-18, 1.1D-18, -2.2D-18, r^2= 9.5D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999143 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.280509D+00 - MO Center= -3.5D-17, -3.5D-17, 5.7D-17, r^2= 2.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.564467 1 Ne s 3 0.532919 1 Ne s - 1 -0.259965 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-4.438027D-01 - MO Center= 1.8D-17, -2.2D-17, 5.5D-17, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.754552 1 Ne px 7 0.314572 1 Ne px - 5 -0.263603 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-4.438027D-01 - MO Center= 1.3D-17, -3.2D-17, -1.4D-17, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.700729 1 Ne py 8 0.292133 1 Ne py - 6 0.282708 1 Ne pz 4 0.267521 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-4.438027D-01 - MO Center= 2.1D-17, 4.2D-17, -4.2D-17, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.747603 1 Ne pz 9 0.311675 1 Ne pz - 5 -0.286365 1 Ne py - - Vector 6 Occ=0.000000D+00 E= 8.057028D-01 - MO Center= -1.0D-16, -2.2D-16, -6.1D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.951239 1 Ne py 5 -0.699277 1 Ne py - 7 0.478600 1 Ne px 4 -0.351830 1 Ne px - - Vector 7 Occ=0.000000D+00 E= 8.057028D-01 - MO Center= 1.6D-16, -5.1D-17, -1.3D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.854259 1 Ne px 4 -0.627985 1 Ne px - 9 -0.553186 1 Ne pz 6 0.406660 1 Ne pz - 8 -0.345321 1 Ne py 5 0.253854 1 Ne py - - Vector 8 Occ=0.000000D+00 E= 8.057028D-01 - MO Center= -1.1D-16, 1.1D-16, -2.5D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.909890 1 Ne pz 6 -0.668880 1 Ne pz - 7 0.442949 1 Ne px 8 -0.361824 1 Ne py - 4 -0.325622 1 Ne px 5 0.265985 1 Ne py - - Vector 9 Occ=0.000000D+00 E= 1.079375D+00 - MO Center= 2.3D-16, 2.2D-16, 3.8D-16, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.615581 1 Ne s 2 -1.480731 1 Ne s - 10 -0.543694 1 Ne dxx 13 -0.543694 1 Ne dyy - 15 -0.543694 1 Ne dzz - - Vector 10 Occ=0.000000D+00 E= 2.642329D+00 - MO Center= 6.1D-17, 2.4D-17, -1.9D-17, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.244607 1 Ne dxz 11 -0.995900 1 Ne dxy - 14 -0.576186 1 Ne dyz 10 -0.195409 1 Ne dxx - 15 0.153811 1 Ne dzz - - Vector 11 Occ=0.000000D+00 E= 2.642329D+00 - MO Center= -9.9D-17, 1.5D-16, 1.8D-16, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.096763 1 Ne dxz 11 0.939112 1 Ne dxy - 14 0.914943 1 Ne dyz 10 -0.160360 1 Ne dxx - - Vector 12 Occ=0.000000D+00 E= 2.642329D+00 - MO Center= -1.1D-16, 1.2D-17, 7.3D-17, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.963841 1 Ne dyz 11 -0.715106 1 Ne dxy - 13 -0.705261 1 Ne dyy 15 0.467816 1 Ne dzz - 10 0.237445 1 Ne dxx - - Vector 13 Occ=0.000000D+00 E= 2.642329D+00 - MO Center= 9.9D-17, -2.2D-17, 2.0D-17, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.892915 1 Ne dxx 13 -0.508508 1 Ne dyy - 14 -0.481310 1 Ne dyz 12 0.477953 1 Ne dxz - 15 -0.384407 1 Ne dzz 11 0.364154 1 Ne dxy - - Vector 14 Occ=0.000000D+00 E= 2.642329D+00 - MO Center= 4.4D-17, -9.3D-17, -3.7D-17, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.818682 1 Ne dyz 15 -0.775009 1 Ne dzz - 11 -0.694455 1 Ne dxy 13 0.487917 1 Ne dyy - 10 0.287093 1 Ne dxx - - Vector 15 Occ=0.000000D+00 E= 4.776865D+00 - MO Center= 1.3D-17, 1.5D-17, 5.0D-17, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.655257 1 Ne s 10 -1.417388 1 Ne dxx - 13 -1.417388 1 Ne dyy 15 -1.417388 1 Ne dzz - 1 -0.439525 1 Ne s 2 0.389355 1 Ne s - - - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.3s wall: 0.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 1 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Ne 0.50 49 3.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -128.50462544 - - Non-variational initial energy - ------------------------------ - - Total energy = -128.504625 - 1-e energy = -182.542959 - 2-e energy = 54.038334 - HOMO = -0.852610 - LUMO = 1.078259 - - Time after variat. SCF: 1.4 - Time prior to 1st pass: 1.4 - - #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864139 - Stack Space remaining (MW): 13.11 13107024 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.5374965995 -1.29D+02 4.94D-03 5.74D-02 1.5 - d= 0,ls=0.0,diis 2 -128.5377330569 -2.36D-04 3.96D-03 7.51D-03 1.5 - d= 0,ls=0.0,diis 3 -128.5378974587 -1.64D-04 1.81D-03 5.12D-03 1.5 - d= 0,ls=0.0,diis 4 -128.5382697840 -3.72D-04 6.54D-06 6.26D-08 1.6 - d= 0,ls=0.0,diis 5 -128.5382697887 -4.72D-09 1.40D-08 5.22D-13 1.6 - - - Total DFT energy = -128.538269788682 - One electron energy = -182.394315475603 - Coulomb energy = 65.927544921686 - Exchange-Corr. energy = -12.071499234765 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 9.999999376862 - - Total iterative time = 0.2s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.044629D+01 - MO Center= 1.7D-18, -2.1D-18, -2.6D-19, r^2= 9.5D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999343 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.294502D+00 - MO Center= -1.0D-16, 7.5D-18, -4.5D-18, r^2= 2.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.572164 1 Ne s 3 0.511604 1 Ne s - 1 -0.258800 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-4.429215D-01 - MO Center= -3.1D-17, -8.2D-17, -7.1D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.555030 1 Ne pz 5 0.440084 1 Ne py - 4 0.379672 1 Ne px 9 0.228810 1 Ne pz - 8 0.181424 1 Ne py 7 0.156519 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-4.429215D-01 - MO Center= 1.7D-16, -1.9D-17, -8.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.704739 1 Ne px 6 -0.346216 1 Ne pz - 7 0.290527 1 Ne px 5 -0.171352 1 Ne py - - Vector 5 Occ=2.000000D+00 E=-4.429215D-01 - MO Center= 3.8D-17, 4.2D-17, -9.7D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.650268 1 Ne py 6 -0.466861 1 Ne pz - 8 0.268071 1 Ne py 9 -0.192462 1 Ne pz - - Vector 6 Occ=0.000000D+00 E= 8.298181D-01 - MO Center= -8.9D-16, 5.7D-16, 1.5D-15, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.886267 1 Ne pz 6 -0.649218 1 Ne pz - 7 -0.498105 1 Ne px 4 0.364877 1 Ne px - 8 0.351207 1 Ne py 5 -0.257270 1 Ne py - - Vector 7 Occ=0.000000D+00 E= 8.298181D-01 - MO Center= 3.9D-16, 8.3D-16, -8.0D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.957202 1 Ne py 5 -0.701180 1 Ne py - 7 0.477948 1 Ne px 4 -0.350112 1 Ne px - - Vector 8 Occ=0.000000D+00 E= 8.298181D-01 - MO Center= 1.3D-15, -5.4D-16, 9.3D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.824852 1 Ne px 4 -0.604229 1 Ne px - 9 0.599334 1 Ne pz 6 -0.439031 1 Ne pz - 8 -0.342552 1 Ne py 5 0.250930 1 Ne py - - Vector 9 Occ=0.000000D+00 E= 1.102375D+00 - MO Center= -5.5D-16, -6.8D-16, -2.2D-15, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.611528 1 Ne s 2 -1.478466 1 Ne s - 10 -0.539902 1 Ne dxx 13 -0.539902 1 Ne dyy - 15 -0.539902 1 Ne dzz - - Vector 10 Occ=0.000000D+00 E= 2.627709D+00 - MO Center= -1.1D-16, 2.3D-16, 1.1D-16, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.282087 1 Ne dxy 12 0.993812 1 Ne dxz - 13 -0.343237 1 Ne dyy 10 0.232867 1 Ne dxx - - Vector 11 Occ=0.000000D+00 E= 2.627709D+00 - MO Center= 8.7D-17, -1.3D-16, 2.7D-17, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.153328 1 Ne dyz 12 -0.850326 1 Ne dxz - 13 -0.543270 1 Ne dyy 10 0.324868 1 Ne dxx - 11 0.223652 1 Ne dxy 15 0.218402 1 Ne dzz - - Vector 12 Occ=0.000000D+00 E= 2.627709D+00 - MO Center= 1.2D-16, 8.4D-17, -5.0D-17, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.097883 1 Ne dxy 12 -0.983930 1 Ne dxz - 10 -0.451031 1 Ne dxx 14 -0.383434 1 Ne dyz - 13 0.357070 1 Ne dyy - - Vector 13 Occ=0.000000D+00 E= 2.627709D+00 - MO Center= -1.5D-17, -1.1D-16, 5.3D-17, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.824718 1 Ne dzz 14 0.820260 1 Ne dyz - 13 0.621559 1 Ne dyy 11 0.307463 1 Ne dxy - 10 0.203159 1 Ne dxx - - Vector 14 Occ=0.000000D+00 E= 2.627709D+00 - MO Center= 1.0D-16, 1.0D-16, 1.1D-16, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.921866 1 Ne dyz 10 -0.771707 1 Ne dxx - 12 0.551420 1 Ne dxz 15 0.501130 1 Ne dzz - 13 0.270577 1 Ne dyy - - Vector 15 Occ=0.000000D+00 E= 4.783618D+00 - MO Center= -2.6D-17, -2.9D-18, -9.8D-18, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.663425 1 Ne s 10 -1.418825 1 Ne dxx - 13 -1.418825 1 Ne dyy 15 -1.418825 1 Ne dzz - 1 -0.439766 1 Ne s 2 0.386725 1 Ne s - - - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.3s wall: 0.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 1 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Ne 0.50 49 3.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PW91 Exchange (JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, C. Fiolhais, Phys.Rev. B 46, 6671 (1992) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -128.50462544 - - Non-variational initial energy - ------------------------------ - - Total energy = -128.504625 - 1-e energy = -182.542959 - 2-e energy = 54.038334 - HOMO = -0.852610 - LUMO = 1.078259 - - Time after variat. SCF: 1.7 - Time prior to 1st pass: 1.7 - - #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864139 - Stack Space remaining (MW): 13.11 13107024 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.5326706680 -1.29D+02 1.04D-02 9.41D-02 1.7 - d= 0,ls=0.0,diis 2 -128.5327396832 -6.90D-05 6.84D-03 2.91D-02 1.8 - d= 0,ls=0.0,diis 3 -128.5339957410 -1.26D-03 2.65D-03 1.12D-02 1.8 - d= 0,ls=0.0,diis 4 -128.5347979665 -8.02D-04 8.89D-06 1.37D-07 1.9 - d= 0,ls=0.0,diis 5 -128.5347979761 -9.61D-09 6.35D-08 5.05D-12 1.9 - - - Total DFT energy = -128.534797976112 - One electron energy = -182.263100346753 - Coulomb energy = 65.776848967792 - Exchange-Corr. energy = -12.048546597151 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 9.999999365088 - - Total iterative time = 0.2s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.049415D+01 - MO Center= 3.6D-18, -2.6D-18, -5.3D-19, r^2= 9.5D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999112 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.280217D+00 - MO Center= -1.7D-18, 4.2D-17, -5.6D-17, r^2= 2.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.564551 1 Ne s 3 0.532888 1 Ne s - 1 -0.260019 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-4.441445D-01 - MO Center= 2.5D-17, 3.4D-18, 5.0D-17, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.755650 1 Ne pz 9 0.315316 1 Ne pz - 4 0.260887 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-4.441445D-01 - MO Center= -2.5D-17, 6.7D-17, -3.6D-17, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.754480 1 Ne px 7 0.314827 1 Ne px - 6 -0.253525 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-4.441445D-01 - MO Center= -8.1D-18, -4.0D-18, 1.1D-17, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.793943 1 Ne py 8 0.331295 1 Ne py - - Vector 6 Occ=0.000000D+00 E= 8.032307D-01 - MO Center= -1.7D-16, 3.4D-16, 2.5D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.742781 1 Ne py 9 0.628354 1 Ne pz - 5 -0.546192 1 Ne py 6 -0.462050 1 Ne pz - 7 -0.456411 1 Ne px 4 0.335614 1 Ne px - - Vector 7 Occ=0.000000D+00 E= 8.032307D-01 - MO Center= 4.9D-16, 3.9D-16, -1.5D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.810535 1 Ne px 8 0.674194 1 Ne py - 4 -0.596014 1 Ne px 5 -0.495757 1 Ne py - 9 -0.208229 1 Ne pz 6 0.153118 1 Ne pz - - Vector 8 Occ=0.000000D+00 E= 8.032307D-01 - MO Center= -1.3D-16, 8.2D-17, -2.6D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.846567 1 Ne pz 6 -0.622509 1 Ne pz - 7 0.538132 1 Ne px 4 -0.395706 1 Ne px - 8 -0.385490 1 Ne py 5 0.283464 1 Ne py - - Vector 9 Occ=0.000000D+00 E= 1.079365D+00 - MO Center= -1.6D-16, -8.3D-16, 6.5D-17, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.615992 1 Ne s 2 -1.480647 1 Ne s - 10 -0.543900 1 Ne dxx 13 -0.543900 1 Ne dyy - 15 -0.543900 1 Ne dzz - - Vector 10 Occ=0.000000D+00 E= 2.642835D+00 - MO Center= -6.2D-17, 2.8D-18, 2.5D-16, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.352416 1 Ne dxz 14 -0.908635 1 Ne dyz - 11 -0.399610 1 Ne dxy 10 0.218599 1 Ne dxx - 15 -0.212145 1 Ne dzz - - Vector 11 Occ=0.000000D+00 E= 2.642835D+00 - MO Center= -4.8D-17, -4.2D-17, -4.5D-18, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.106077 1 Ne dxy 14 -0.865943 1 Ne dyz - 15 -0.512265 1 Ne dzz 12 -0.481317 1 Ne dxz - 13 0.300363 1 Ne dyy 10 0.211902 1 Ne dxx - - Vector 12 Occ=0.000000D+00 E= 2.642835D+00 - MO Center= -9.2D-17, -6.3D-18, 3.6D-17, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.027687 1 Ne dxy 12 0.961421 1 Ne dxz - 14 0.929028 1 Ne dyz 13 0.221600 1 Ne dyy - 10 -0.158543 1 Ne dxx - - Vector 13 Occ=0.000000D+00 E= 2.642835D+00 - MO Center= -2.1D-16, 1.0D-16, 1.7D-16, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.808770 1 Ne dzz 14 0.740564 1 Ne dyz - 10 0.604170 1 Ne dxx 11 -0.562314 1 Ne dxy - 13 0.204600 1 Ne dyy - - Vector 14 Occ=0.000000D+00 E= 2.642835D+00 - MO Center= -1.3D-17, 5.0D-17, -7.7D-18, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.904861 1 Ne dyy 10 -0.719134 1 Ne dxx - 11 -0.494539 1 Ne dxy 15 -0.185727 1 Ne dzz - - Vector 15 Occ=0.000000D+00 E= 4.776807D+00 - MO Center= -1.6D-17, -2.6D-17, -3.7D-17, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.654859 1 Ne s 10 -1.417309 1 Ne dxx - 13 -1.417309 1 Ne dyy 15 -1.417309 1 Ne dzz - 1 -0.439563 1 Ne s 2 0.389549 1 Ne s - - - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.3s wall: 0.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 1 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Ne 0.50 49 3.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PW6B95 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -128.50462544 - - Non-variational initial energy - ------------------------------ - - Total energy = -128.504625 - 1-e energy = -182.542959 - 2-e energy = 54.038334 - HOMO = -0.852610 - LUMO = 1.078259 - - Time after variat. SCF: 1.9 - Time prior to 1st pass: 1.9 - - #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864139 - Stack Space remaining (MW): 13.11 13107024 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.7415124240 -1.29D+02 9.83D-03 7.32D-02 2.0 - d= 0,ls=0.0,diis 2 -128.7418268062 -3.14D-04 5.91D-03 2.05D-02 2.1 - d= 0,ls=0.0,diis 3 -128.7426374722 -8.11D-04 2.37D-03 8.98D-03 2.1 - d= 0,ls=0.0,diis 4 -128.7432813349 -6.44D-04 5.35D-06 5.60D-08 2.1 - d= 0,ls=0.0,diis 5 -128.7432813387 -3.82D-09 2.58D-07 1.10D-10 2.2 - - - Total DFT energy = -128.743281338717 - One electron energy = -182.307992783626 - Coulomb energy = 65.829033112535 - Exchange-Corr. energy = -12.264321667626 + d= 0,ls=0.0,diis 1 -128.7415124238 -1.29D+02 9.83D-03 7.32D-02 0.8 + d= 0,ls=0.0,diis 2 -128.7418268059 -3.14D-04 5.91D-03 2.05D-02 0.8 + d= 0,ls=0.0,diis 3 -128.7426374719 -8.11D-04 2.37D-03 8.98D-03 0.8 + d= 0,ls=0.0,diis 4 -128.7432813347 -6.44D-04 5.35D-06 5.60D-08 0.8 + d= 0,ls=0.0,diis 5 -128.7432813385 -3.82D-09 2.58D-07 1.10D-10 0.8 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -128.743281338493 + One electron energy = -182.307992783618 + Coulomb energy = 65.829033112743 + Exchange-Corr. energy = -12.264321667618 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999369347 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.054743D+01 - MO Center= -2.2D-18, 2.8D-18, -1.6D-18, r^2= 9.5D-03 + MO Center= 3.4D-18, 2.0D-18, -2.0D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999345 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.285364D+00 - MO Center= 4.1D-17, -6.8D-17, 6.6D-17, r^2= 2.8D-01 + MO Center= -3.0D-18, 5.7D-17, 5.4D-17, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.565314 1 Ne s 3 0.533914 1 Ne s 1 -0.260024 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-4.482976D-01 - MO Center= -5.6D-18, 7.2D-17, -9.2D-17, r^2= 3.6D-01 + MO Center= 3.0D-17, -8.1D-17, 2.9D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.624655 1 Ne py 6 -0.500911 1 Ne pz - 8 0.259507 1 Ne py 9 -0.208098 1 Ne pz - + 5 0.789659 1 Ne py 8 0.328056 1 Ne py + Vector 4 Occ=2.000000D+00 E=-4.482976D-01 - MO Center= -9.1D-18, 2.8D-17, -2.3D-17, r^2= 3.6D-01 + MO Center= -5.1D-17, 6.0D-17, -2.6D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.768236 1 Ne px 7 0.319156 1 Ne px - 5 -0.178582 1 Ne py - + 6 0.601714 1 Ne pz 4 0.514308 1 Ne px + 9 0.249976 1 Ne pz 7 0.213664 1 Ne px + Vector 5 Occ=2.000000D+00 E=-4.482976D-01 - MO Center= 3.0D-18, -3.1D-18, 1.3D-17, r^2= 3.6D-01 + MO Center= 4.8D-17, 8.6D-18, -6.7D-18, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.609235 1 Ne pz 5 0.470619 1 Ne py - 9 0.253100 1 Ne pz 4 0.225652 1 Ne px - 8 0.195514 1 Ne py - + 4 0.614224 1 Ne px 6 -0.513114 1 Ne pz + 7 0.255173 1 Ne px 9 -0.213168 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 7.994195D-01 - MO Center= -7.2D-17, -3.0D-17, 3.1D-16, r^2= 1.1D+00 + MO Center= 5.4D-17, 5.6D-17, 3.1D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.007544 1 Ne pz 6 -0.739850 1 Ne pz - 7 -0.370182 1 Ne px 4 0.271829 1 Ne px - + 8 0.752539 1 Ne py 7 0.704517 1 Ne px + 5 -0.552597 1 Ne py 4 -0.517335 1 Ne px + 9 0.304891 1 Ne pz 6 -0.223885 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 7.994195D-01 - MO Center= 4.1D-16, -3.8D-16, 1.2D-16, r^2= 1.1D+00 + MO Center= -1.9D-17, 5.9D-17, -1.5D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.803729 1 Ne px 8 -0.666207 1 Ne py - 4 -0.590187 1 Ne px 5 0.489203 1 Ne py - 9 0.256526 1 Ne pz 6 -0.188369 1 Ne pz - + 8 0.766175 1 Ne py 7 -0.662753 1 Ne px + 5 -0.562611 1 Ne py 4 0.486667 1 Ne px + 9 -0.359654 1 Ne pz 6 0.264098 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 7.994195D-01 - MO Center= -1.3D-16, -1.6D-16, -8.8D-17, r^2= 1.1D+00 + MO Center= -3.3D-16, 6.1D-17, 6.9D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.841633 1 Ne py 5 -0.618020 1 Ne py - 7 0.610412 1 Ne px 4 -0.448232 1 Ne px - 9 0.273254 1 Ne pz 6 -0.200653 1 Ne pz - + 9 0.966079 1 Ne pz 6 -0.709402 1 Ne pz + 7 -0.469075 1 Ne px 4 0.344446 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.074876D+00 - MO Center= -1.4D-16, 5.1D-16, -4.8D-16, r^2= 9.2D-01 + MO Center= 1.8D-16, -9.3D-17, -4.9D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.615369 1 Ne s 2 -1.480580 1 Ne s 10 -0.543474 1 Ne dxx 13 -0.543474 1 Ne dyy 15 -0.543474 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.640594D+00 - MO Center= -2.6D-17, 4.5D-16, 2.3D-17, r^2= 4.1D-01 + MO Center= -1.7D-17, 6.5D-17, -1.3D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.340170 1 Ne dxy 14 1.081656 1 Ne dyz - + 12 1.287046 1 Ne dxz 11 -0.999686 1 Ne dxy + 14 -0.572994 1 Ne dyz + Vector 11 Occ=0.000000D+00 E= 2.640594D+00 - MO Center= -2.0D-16, -9.3D-17, -1.5D-16, r^2= 4.1D-01 + MO Center= 7.9D-18, 4.9D-17, 3.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.299490 1 Ne dxz 11 -0.747422 1 Ne dxy - 14 0.727439 1 Ne dyz 15 0.250360 1 Ne dzz - 13 -0.219359 1 Ne dyy - + 14 1.377435 1 Ne dyz 12 0.927553 1 Ne dxz + 11 0.373989 1 Ne dxy 10 -0.182985 1 Ne dxx + Vector 12 Occ=0.000000D+00 E= 2.640594D+00 - MO Center= -1.4D-16, 1.9D-16, 9.3D-17, r^2= 4.1D-01 + MO Center= -4.3D-17, -1.9D-16, 1.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.105978 1 Ne dyz 12 -0.956742 1 Ne dxz - 11 -0.797472 1 Ne dxy 13 0.270788 1 Ne dyy - 10 -0.172530 1 Ne dxx - + 13 0.914032 1 Ne dyy 10 -0.783475 1 Ne dxx + 14 -0.213495 1 Ne dyz + Vector 13 Occ=0.000000D+00 E= 2.640594D+00 - MO Center= 4.5D-17, -1.3D-16, -1.1D-16, r^2= 4.1D-01 + MO Center= -1.2D-16, 3.2D-17, -1.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.954791 1 Ne dzz 10 -0.612657 1 Ne dxx - 12 -0.397880 1 Ne dxz 13 -0.342134 1 Ne dyy - 14 -0.182024 1 Ne dyz - + 11 1.353743 1 Ne dxy 14 -0.837098 1 Ne dyz + 12 0.681477 1 Ne dxz + Vector 14 Occ=0.000000D+00 E= 2.640594D+00 - MO Center= 5.5D-17, 1.5D-16, -2.7D-17, r^2= 4.1D-01 + MO Center= 1.1D-17, -6.2D-17, 3.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.872479 1 Ne dyy 10 -0.768642 1 Ne dxx - 12 0.470107 1 Ne dxz 14 -0.211027 1 Ne dyz - + 15 0.984639 1 Ne dzz 10 -0.590154 1 Ne dxx + 13 -0.394484 1 Ne dyy 14 -0.167447 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 4.769143D+00 - MO Center= -7.9D-18, 1.6D-17, 3.1D-17, r^2= 5.6D-01 + MO Center= -1.1D-17, 2.6D-17, 3.9D-18, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.655265 1 Ne s 10 -1.417470 1 Ne dxx 13 -1.417470 1 Ne dyy 15 -1.417470 1 Ne dzz 1 -0.439033 1 Ne s 2 0.388705 1 Ne s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.19E-4 2.22E-4 2.23E-4 4.47E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.00E-2 2.20E-2 2.30E-2 2.38E-2 2.38E-2 2.38E-2 2.38E-2 0.0 0.0 0.0 +dft: xc 5 5 5 3.70E-2 3.97E-2 4.10E-2 4.37E-2 4.37E-2 4.37E-2 8.73E-3 0.0 0.0 0.0 +dft:xcrho 30 42 55 3.00E-3 3.75E-3 4.00E-3 4.87E-3 5.16E-3 5.39E-3 9.79E-5 0.0 0.0 0.0 +dft:tabcd 30 42 55 6.00E-3 8.00E-3 1.00E-2 5.99E-3 6.45E-3 6.85E-3 1.25E-4 0.0 0.0 0.0 +dft:ebf 30 42 55 5.00E-3 7.00E-3 9.00E-3 6.09E-3 6.60E-3 7.04E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 30 42 55 1.00E-3 2.75E-3 5.00E-3 2.30E-3 2.42E-3 2.54E-3 4.62E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 2.94E-4 2.94E-4 2.94E-4 4.91E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.99E-5 4.53E-5 9.06E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 4.69E-4 4.70E-4 4.71E-4 9.42E-5 0.0 0.0 0.0 +dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 1.68E-3 1.68E-3 1.68E-3 3.37E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 3.80E-2 4.07E-2 4.20E-2 4.41E-2 4.41E-2 4.41E-2 8.82E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.00E-3 1.04E-3 1.05E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.00E-3 4.00E-3 3.90E-3 3.94E-3 3.95E-3 3.95E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.70E-2 7.12E-2 7.40E-2 7.67E-2 7.67E-2 7.67E-2 7.67E-2 0.0 0.0 0.0 +dft:total 1 1 1 7.70E-2 8.25E-2 8.60E-2 9.00E-2 9.00E-2 9.00E-2 9.00E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 9.96D-05s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F T T F 0.000000 1.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3117,12 +4359,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PWB6K GGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -3134,7 +4375,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3149,7 +4390,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3158,17 +4399,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PWB6K Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -3177,178 +4413,290 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 - - Time after variat. SCF: 2.2 - Time prior to 1st pass: 2.2 + + Time after variat. SCF: 0.9 + Time prior to 1st pass: 0.9 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864139 + Heap Space remaining (MW): 12.94 12937919 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.7349062731 -1.29D+02 9.95D-03 7.48D-02 2.3 - d= 0,ls=0.0,diis 2 -128.7351848675 -2.79D-04 6.04D-03 2.16D-02 2.3 - d= 0,ls=0.0,diis 3 -128.7360488124 -8.64D-04 2.41D-03 9.33D-03 2.4 - d= 0,ls=0.0,diis 4 -128.7367174738 -6.69D-04 6.01D-06 6.52D-08 2.4 - d= 0,ls=0.0,diis 5 -128.7367174783 -4.55D-09 1.41D-07 3.11D-11 2.5 + d= 0,ls=0.0,diis 1 -128.7349062729 -1.29D+02 9.95D-03 7.48D-02 0.9 + d= 0,ls=0.0,diis 2 -128.7351848673 -2.79D-04 6.04D-03 2.16D-02 0.9 + d= 0,ls=0.0,diis 3 -128.7360488122 -8.64D-04 2.41D-03 9.33D-03 0.9 + d= 0,ls=0.0,diis 4 -128.7367174735 -6.69D-04 6.01D-06 6.52D-08 0.9 + d= 0,ls=0.0,diis 5 -128.7367174781 -4.55D-09 1.41D-07 3.11D-11 0.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.736717478317 - One electron energy = -182.303738389432 - Coulomb energy = 65.824173305298 - Exchange-Corr. energy = -12.257152394184 + Total DFT energy = -128.736717478093 + One electron energy = -182.303738389423 + Coulomb energy = 65.824173305506 + Exchange-Corr. energy = -12.257152394176 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 9.999999368727 - - Total iterative time = 0.2s + Numeric. integr. density = 9.999999368726 + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.054802D+01 - MO Center= -2.3D-18, 7.1D-20, -1.1D-18, r^2= 9.5D-03 + MO Center= -6.6D-18, -3.0D-18, -4.6D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999331 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.285447D+00 - MO Center= 3.5D-17, -3.7D-17, -1.9D-17, r^2= 2.8D-01 + MO Center= 1.3D-16, 2.3D-17, 4.2D-17, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.565435 1 Ne s 3 0.533973 1 Ne s 1 -0.260076 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-4.488860D-01 - MO Center= -9.3D-18, 4.0D-17, -2.6D-18, r^2= 3.6D-01 + MO Center= -2.1D-17, -2.0D-17, -6.7D-18, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.781094 1 Ne py 8 0.324707 1 Ne py - 6 -0.165539 1 Ne pz - + 6 0.772524 1 Ne pz 9 0.321144 1 Ne pz + 4 -0.204174 1 Ne px + Vector 4 Occ=2.000000D+00 E=-4.488860D-01 - MO Center= -7.2D-18, 1.8D-17, 1.9D-18, r^2= 3.6D-01 + MO Center= -1.6D-17, 8.8D-18, -9.1D-19, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.773518 1 Ne px 7 0.321557 1 Ne px - 6 -0.209908 1 Ne pz - + 4 0.768357 1 Ne px 7 0.319411 1 Ne px + 6 0.191501 1 Ne pz + Vector 5 Occ=2.000000D+00 E=-4.488860D-01 - MO Center= -1.5D-17, -2.0D-18, 2.6D-17, r^2= 3.6D-01 + MO Center= -2.5D-17, 1.4D-17, 1.8D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.756247 1 Ne pz 9 0.314377 1 Ne pz - 4 0.197941 1 Ne px 5 0.179677 1 Ne py - + 5 0.788765 1 Ne py 8 0.327896 1 Ne py + Vector 6 Occ=0.000000D+00 E= 7.968332D-01 - MO Center= -3.8D-17, -5.6D-16, -1.5D-16, r^2= 1.1D+00 + MO Center= 9.3D-17, -4.0D-17, -3.5D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.021035 1 Ne py 5 -0.749909 1 Ne py - 9 0.334798 1 Ne pz 6 -0.245896 1 Ne pz - + 9 0.995237 1 Ne pz 6 -0.730962 1 Ne pz + 7 -0.381174 1 Ne px 4 0.279957 1 Ne px + Vector 7 Occ=0.000000D+00 E= 7.968332D-01 - MO Center= -3.4D-16, -3.9D-17, 1.9D-16, r^2= 1.1D+00 + MO Center= -2.8D-16, -1.3D-16, -5.1D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.918195 1 Ne px 4 -0.674378 1 Ne px - 9 -0.538577 1 Ne pz 6 0.395563 1 Ne pz - + 7 0.928992 1 Ne px 4 -0.682307 1 Ne px + 9 0.406180 1 Ne pz 8 0.357069 1 Ne py + 6 -0.298323 1 Ne pz 5 -0.262253 1 Ne py + Vector 8 Occ=0.000000D+00 E= 7.968332D-01 - MO Center= -1.7D-16, 8.5D-17, -2.5D-16, r^2= 1.1D+00 + MO Center= 6.5D-17, -1.2D-16, -1.2D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.867959 1 Ne pz 6 -0.637481 1 Ne pz - 7 0.558139 1 Ne px 4 -0.409931 1 Ne px - 8 -0.301058 1 Ne py 5 0.221115 1 Ne py - + 8 1.004138 1 Ne py 5 -0.737499 1 Ne py + 7 -0.383650 1 Ne px 4 0.281776 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.074448D+00 - MO Center= 5.6D-16, 5.5D-16, 1.9D-16, r^2= 9.2D-01 + MO Center= -7.7D-17, 1.5D-16, 3.4D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.615807 1 Ne s 2 -1.480486 1 Ne s 10 -0.543691 1 Ne dxx 13 -0.543691 1 Ne dyy 15 -0.543691 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.640909D+00 - MO Center= -1.8D-16, 2.1D-16, -1.0D-16, r^2= 4.1D-01 + MO Center= 5.2D-17, -1.4D-16, -2.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.553899 1 Ne dxy 14 0.756418 1 Ne dyz - + 14 1.382084 1 Ne dyz 11 0.925144 1 Ne dxy + 12 -0.431217 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.640909D+00 - MO Center= 4.2D-17, 1.3D-17, 1.3D-17, r^2= 4.1D-01 + MO Center= 1.6D-16, 2.1D-16, -2.2D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.310006 1 Ne dyz 11 -0.624894 1 Ne dxy - 12 -0.593142 1 Ne dxz 15 0.424491 1 Ne dzz - 10 -0.228037 1 Ne dxx 13 -0.196455 1 Ne dyy - + 12 1.088744 1 Ne dxz 11 -0.897808 1 Ne dxy + 14 0.857982 1 Ne dyz 10 -0.287516 1 Ne dxx + 13 0.221937 1 Ne dyy + Vector 12 Occ=0.000000D+00 E= 2.640909D+00 - MO Center= -1.8D-16, 2.1D-16, 4.5D-17, r^2= 4.1D-01 + MO Center= -1.3D-16, -7.9D-17, -3.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.889039 1 Ne dzz 12 0.562450 1 Ne dxz - 14 -0.454894 1 Ne dyz 10 -0.449186 1 Ne dxx - 13 -0.439853 1 Ne dyy 11 0.324752 1 Ne dxy - + 10 0.786553 1 Ne dxx 13 -0.775147 1 Ne dyy + 12 0.650169 1 Ne dxz 14 0.313457 1 Ne dyz + 11 0.199320 1 Ne dxy + Vector 13 Occ=0.000000D+00 E= 2.640909D+00 - MO Center= -2.2D-16, -1.4D-16, 1.8D-16, r^2= 4.1D-01 + MO Center= 6.6D-17, 5.3D-18, -5.3D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.525514 1 Ne dxz 14 0.710483 1 Ne dyz - 11 -0.294369 1 Ne dxy 15 -0.164670 1 Ne dzz - + 11 1.136151 1 Ne dxy 12 1.098126 1 Ne dxz + 14 -0.494411 1 Ne dyz 13 0.272299 1 Ne dyy + 10 -0.231539 1 Ne dxx + Vector 14 Occ=0.000000D+00 E= 2.640909D+00 - MO Center= -1.1D-16, -1.4D-16, -2.7D-19, r^2= 4.1D-01 + MO Center= 1.4D-17, 1.3D-16, -8.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.872643 1 Ne dyy 10 0.858399 1 Ne dxx - + 15 0.996684 1 Ne dzz 13 -0.516219 1 Ne dyy + 10 -0.480465 1 Ne dxx + Vector 15 Occ=0.000000D+00 E= 4.768488D+00 - MO Center= 1.0D-17, -2.9D-18, 3.1D-17, r^2= 5.6D-01 + MO Center= 4.1D-17, -1.1D-17, 1.4D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.654821 1 Ne s 10 -1.417387 1 Ne dxx 13 -1.417387 1 Ne dyy 15 -1.417387 1 Ne dzz 1 -0.439035 1 Ne s 2 0.388886 1 Ne s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.20E-4 2.22E-4 2.23E-4 4.46E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.10E-2 2.22E-2 2.30E-2 2.38E-2 2.38E-2 2.38E-2 2.38E-2 0.0 0.0 0.0 +dft: xc 5 5 5 4.30E-2 4.50E-2 4.70E-2 4.50E-2 4.50E-2 4.50E-2 9.00E-3 0.0 0.0 0.0 +dft:xcrho 30 42 60 3.00E-3 6.25E-3 8.00E-3 4.63E-3 5.19E-3 5.81E-3 9.68E-5 0.0 0.0 0.0 +dft:tabcd 30 42 60 2.00E-3 6.75E-3 1.00E-2 6.14E-3 6.66E-3 7.30E-3 1.22E-4 0.0 0.0 0.0 +dft:ebf 30 42 60 2.00E-3 5.00E-3 7.00E-3 5.92E-3 6.58E-3 7.38E-3 1.23E-4 0.0 0.0 0.0 +dft:excf 30 42 60 0.0 1.50E-3 4.00E-3 2.11E-3 2.41E-3 2.74E-3 4.57E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 2.93E-4 2.94E-4 2.97E-4 4.95E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.41E-5 3.66E-5 3.81E-5 7.63E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 4.73E-4 4.74E-4 4.75E-4 9.50E-5 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 1.69E-3 1.69E-3 1.69E-3 3.38E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 4.40E-2 4.57E-2 4.80E-2 4.54E-2 4.54E-2 4.54E-2 9.09E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 1.00E-3 1.04E-3 1.06E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 4.00E-3 3.95E-3 3.99E-3 4.01E-3 4.01E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.00E-2 7.37E-2 7.70E-2 7.80E-2 7.80E-2 7.80E-2 7.80E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.00E-2 8.60E-2 9.00E-2 9.14E-2 9.14E-2 9.14E-2 9.14E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 1.24D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F T F F 0.000000 1.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3367,19 +4715,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + LC-BNL 2007 Exchange Functional 1.000 local + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.50 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -3391,7 +4739,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3406,7 +4754,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3415,25 +4763,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 BNL Exchange (R Baer, D Neuhauser, E Livshits, Phys.Chem.Chem.Phys. 9, 2932 (2007) doi:10.1039/B617919C) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.50 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -3442,169 +4777,276 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 1.0 + Time prior to 1st pass: 1.0 - Time after variat. SCF: 2.5 - Time prior to 1st pass: 2.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996066 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -127.6838864156 -1.28D+02 1.26D-02 3.11D-01 2.6 - d= 0,ls=0.0,diis 2 -127.6879038356 -4.02D-03 5.87D-03 2.78D-02 2.6 - d= 0,ls=0.0,diis 3 -127.6893519588 -1.45D-03 2.02D-03 7.05D-03 2.7 - d= 0,ls=0.0,diis 4 -127.6898222344 -4.70D-04 8.65D-05 1.72D-06 2.7 - d= 0,ls=0.0,diis 5 -127.6898224035 -1.69D-07 1.61D-06 5.91D-09 2.8 + d= 0,ls=0.0,diis 1 -127.6838862827 -1.28D+02 1.26D-02 3.11D-01 1.0 + d= 0,ls=0.0,diis 2 -127.6879032369 -4.02D-03 5.87D-03 2.78D-02 1.0 + d= 0,ls=0.0,diis 3 -127.6893520713 -1.45D-03 2.02D-03 7.05D-03 1.0 + d= 0,ls=0.0,diis 4 -127.6898222338 -4.70D-04 8.65D-05 1.72D-06 1.0 + d= 0,ls=0.0,diis 5 -127.6898224036 -1.70D-07 1.61D-06 5.91D-09 1.0 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -127.689822403500 - One electron energy = -182.089329298052 - Coulomb energy = 65.573214061520 - Exchange-Corr. energy = -11.173707166968 + Total DFT energy = -127.689822403578 + One electron energy = -182.089304056678 + Coulomb energy = 65.573185478198 + Exchange-Corr. energy = -11.173703825098 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 9.999999359462 - - Total iterative time = 0.3s + Numeric. integr. density = 9.999999359459 + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.051305D+01 - MO Center= -4.9D-18, 9.9D-18, 5.6D-19, r^2= 9.6D-03 + + Vector 1 Occ=2.000000D+00 E=-3.051304D+01 + MO Center= -2.0D-17, -2.0D-17, -1.2D-17, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997556 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.545461D+00 - MO Center= -3.1D-17, -5.9D-17, 2.5D-20, r^2= 2.8D-01 + + Vector 2 Occ=2.000000D+00 E=-1.545463D+00 + MO Center= 4.6D-16, 3.6D-16, 3.6D-16, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.551888 1 Ne s 2 0.546891 1 Ne s + 3 0.551887 1 Ne s 2 0.546891 1 Ne s 1 -0.260446 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-6.842407D-01 - MO Center= -2.3D-17, 1.6D-17, 5.8D-17, r^2= 3.6D-01 + + Vector 3 Occ=2.000000D+00 E=-6.842404D-01 + MO Center= -3.2D-16, -3.3D-16, -4.2D-16, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.570026 1 Ne py 4 0.553208 1 Ne px - 8 -0.239218 1 Ne py 7 0.232161 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-6.842407D-01 - MO Center= 9.2D-18, 1.3D-17, 2.4D-17, r^2= 3.6D-01 + 6 0.561096 1 Ne pz 4 0.443064 1 Ne px + 5 0.359696 1 Ne py 9 0.235472 1 Ne pz + 7 0.185938 1 Ne px 8 0.150952 1 Ne py + + Vector 4 Occ=2.000000D+00 E=-6.842404D-01 + MO Center= 5.5D-19, -5.1D-17, 1.4D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.520705 1 Ne py 4 0.468055 1 Ne px - 6 0.387695 1 Ne pz 8 0.218521 1 Ne py - 7 0.196425 1 Ne px 9 0.162701 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-6.842407D-01 - MO Center= -5.8D-17, 3.6D-18, 2.3D-18, r^2= 3.6D-01 + 5 0.705455 1 Ne py 6 -0.359061 1 Ne pz + 8 0.296054 1 Ne py 9 -0.150685 1 Ne pz + + Vector 5 Occ=2.000000D+00 E=-6.842404D-01 + MO Center= -3.9D-17, -9.1D-18, 5.1D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.693298 1 Ne pz 4 -0.339708 1 Ne px - 9 0.290951 1 Ne pz 5 -0.210841 1 Ne py - - Vector 6 Occ=0.000000D+00 E= 9.905323D-01 - MO Center= -2.4D-16, -3.2D-16, -1.6D-17, r^2= 1.1D+00 + 4 0.655962 1 Ne px 6 -0.443579 1 Ne pz + 7 0.275284 1 Ne px 9 -0.186154 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 9.905331D-01 + MO Center= 7.1D-16, 1.7D-16, -5.7D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.900371 1 Ne py 5 -0.663266 1 Ne py - 7 0.584678 1 Ne px 4 -0.430708 1 Ne px - - Vector 7 Occ=0.000000D+00 E= 9.905323D-01 - MO Center= 5.8D-17, 2.0D-17, -9.7D-17, r^2= 1.1D+00 + 7 1.060187 1 Ne px 4 -0.780997 1 Ne px + 8 0.151051 1 Ne py + + Vector 7 Occ=0.000000D+00 E= 9.905331D-01 + MO Center= -1.4D-18, 1.2D-15, 1.4D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.040907 1 Ne pz 6 -0.766793 1 Ne pz - 7 -0.200938 1 Ne px 8 0.173271 1 Ne py - - Vector 8 Occ=0.000000D+00 E= 9.905323D-01 - MO Center= 1.0D-16, -5.5D-17, 4.5D-17, r^2= 1.1D+00 + 9 0.809186 1 Ne pz 8 0.705537 1 Ne py + 6 -0.596095 1 Ne pz 5 -0.519740 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 9.905331D-01 + MO Center= 1.2D-16, -4.4D-16, 4.8D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.878442 1 Ne px 4 -0.647112 1 Ne px - 8 -0.559638 1 Ne py 5 0.412263 1 Ne py - 9 0.262733 1 Ne pz 6 -0.193545 1 Ne pz - - Vector 9 Occ=0.000000D+00 E= 1.272727D+00 - MO Center= 1.5D-16, 4.2D-16, -2.9D-17, r^2= 9.2D-01 + 8 0.795793 1 Ne py 9 -0.701449 1 Ne pz + 5 -0.586228 1 Ne py 6 0.516729 1 Ne pz + 7 -0.169020 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.272726D+00 + MO Center= -9.7D-16, -9.6D-16, -1.9D-15, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.634073 1 Ne s 2 -1.483105 1 Ne s 10 -0.556732 1 Ne dxx 13 -0.556732 1 Ne dyy 15 -0.556732 1 Ne dzz - - Vector 10 Occ=0.000000D+00 E= 2.866844D+00 - MO Center= -8.5D-17, -6.3D-17, 3.5D-16, r^2= 4.1D-01 + + Vector 10 Occ=0.000000D+00 E= 2.866843D+00 + MO Center= 6.7D-17, -2.0D-16, -4.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.590985 1 Ne dxz 11 -0.354534 1 Ne dxy - 10 0.301448 1 Ne dxx 15 -0.283406 1 Ne dzz - - Vector 11 Occ=0.000000D+00 E= 2.866844D+00 - MO Center= -3.7D-17, 1.1D-16, -1.8D-17, r^2= 4.1D-01 + 11 1.030571 1 Ne dxy 10 -0.654146 1 Ne dxx + 14 0.615785 1 Ne dyz 13 0.589272 1 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.866843D+00 + MO Center= -8.8D-18, 8.2D-17, 4.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.272043 1 Ne dyz 11 -0.957713 1 Ne dxy - 12 -0.410887 1 Ne dxz 10 0.308577 1 Ne dxx - 15 -0.204798 1 Ne dzz - - Vector 12 Occ=0.000000D+00 E= 2.866844D+00 - MO Center= -1.2D-16, -1.6D-17, -2.7D-17, r^2= 4.1D-01 + 14 1.544027 1 Ne dyz 11 -0.759757 1 Ne dxy + + Vector 12 Occ=0.000000D+00 E= 2.866843D+00 + MO Center= -5.9D-17, 4.4D-17, -2.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.771516 1 Ne dyz 15 0.760162 1 Ne dzz - 10 -0.689093 1 Ne dxx 12 0.536282 1 Ne dxz - - Vector 13 Occ=0.000000D+00 E= 2.866844D+00 - MO Center= -1.7D-16, -1.0D-16, -2.4D-17, r^2= 4.1D-01 + 11 1.126841 1 Ne dxy 10 0.595969 1 Ne dxx + 13 -0.561995 1 Ne dyy 14 0.465873 1 Ne dyz + 12 -0.410910 1 Ne dxz + + Vector 13 Occ=0.000000D+00 E= 2.866843D+00 + MO Center= -5.5D-17, 1.5D-17, -2.1D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.988796 1 Ne dxy 14 0.779618 1 Ne dyz - 13 0.647417 1 Ne dyy 15 -0.515688 1 Ne dzz - - Vector 14 Occ=0.000000D+00 E= 2.866844D+00 - MO Center= 1.8D-17, -7.6D-17, 4.1D-17, r^2= 4.1D-01 + 12 1.114269 1 Ne dxz 15 0.737893 1 Ne dzz + 13 -0.504582 1 Ne dyy 10 -0.233311 1 Ne dxx + 11 0.218765 1 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.866843D+00 + MO Center= 7.5D-17, 2.2D-18, 1.6D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.988788 1 Ne dxy 13 -0.751469 1 Ne dyy - 10 0.567193 1 Ne dxx 14 0.422875 1 Ne dyz - 15 0.184276 1 Ne dzz - + 12 1.259291 1 Ne dxz 15 -0.667502 1 Ne dzz + 10 0.401196 1 Ne dxx 13 0.266306 1 Ne dyy + 11 0.207513 1 Ne dxy + Vector 15 Occ=0.000000D+00 E= 5.033895D+00 - MO Center= -1.3D-17, -6.2D-18, 2.4D-17, r^2= 5.5D-01 + MO Center= 1.2D-16, 6.3D-17, 6.6D-17, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.633018 1 Ne s 10 -1.412320 1 Ne dxx 13 -1.412320 1 Ne dyy 15 -1.412320 1 Ne dzz 1 -0.442841 1 Ne s 2 0.405024 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.16E-4 2.17E-4 2.18E-4 4.37E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 3.10E-2 3.27E-2 3.40E-2 3.40E-2 3.40E-2 3.40E-2 6.80E-3 0.0 0.0 0.0 +dft:xcrho 30 42 50 1.00E-3 2.00E-3 3.00E-3 2.26E-3 2.36E-3 2.52E-3 5.03E-5 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.00E-3 1.00E-3 1.00E-3 1.54E-3 1.59E-3 1.70E-3 3.40E-5 0.0 0.0 0.0 +dft:ebf 30 42 50 2.00E-3 2.50E-3 3.00E-3 2.04E-3 2.13E-3 2.31E-3 4.63E-5 0.0 0.0 0.0 +dft:excf 30 42 50 3.00E-3 4.75E-3 6.00E-3 3.65E-3 3.85E-3 4.35E-3 8.70E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 2.88E-4 2.89E-4 2.90E-4 4.83E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.89E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 4.59E-4 4.61E-4 4.64E-4 9.27E-5 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 1.64E-3 1.65E-3 1.65E-3 3.29E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 3.10E-2 3.27E-2 3.40E-2 3.44E-2 3.44E-2 3.44E-2 6.89E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 2.00E-3 2.75E-3 3.00E-3 9.98E-4 1.03E-3 1.05E-3 2.55E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 3.90E-3 3.94E-3 3.95E-3 3.95E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.60E-2 5.85E-2 6.00E-2 6.19E-2 6.19E-2 6.19E-2 6.19E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.20E-2 6.52E-2 6.80E-2 7.03E-2 7.03E-2 7.03E-2 7.03E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 9.96D-05s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F T T F 0.000000 1.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3623,19 +5065,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + Range-Separation Parameters --------------------------- Alpha : 0.19 Beta : 0.46 Gamma : 0.33 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -3647,7 +5089,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3662,7 +5104,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3671,25 +5113,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-B88 Exchange (T Yanai, DP Tew, NC Handy, Chem.Phys.Lett. 393, 51 (2004) doi:10.1016/j.cplett.2004.06.011) - - Range-Separation Parameters - --------------------------- - Alpha : 0.19 - Beta : 0.46 - Gamma : 0.33 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -3698,166 +5127,276 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 1.0 + Time prior to 1st pass: 1.0 - Time after variat. SCF: 2.8 - Time prior to 1st pass: 2.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996066 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.4718460881 -1.28D+02 8.13D-03 6.59D-02 2.9 - d= 0,ls=0.0,diis 2 -128.4727240511 -8.78D-04 3.79D-03 1.13D-02 2.9 - d= 0,ls=0.0,diis 3 -128.4733319737 -6.08D-04 1.26D-03 2.56D-03 3.0 - d= 0,ls=0.0,diis 4 -128.4735105753 -1.79D-04 1.37D-05 3.83D-08 3.0 - d= 0,ls=0.0,diis 5 -128.4735105797 -4.31D-09 8.16D-07 1.20D-09 3.1 + d= 0,ls=0.0,diis 1 -128.4718460720 -1.28D+02 8.13D-03 6.59D-02 1.0 + d= 0,ls=0.0,diis 2 -128.4727240351 -8.78D-04 3.79D-03 1.13D-02 1.0 + d= 0,ls=0.0,diis 3 -128.4733319734 -6.08D-04 1.26D-03 2.56D-03 1.1 + d= 0,ls=0.0,diis 4 -128.4735105753 -1.79D-04 1.37D-05 3.83D-08 1.1 + d= 0,ls=0.0,diis 5 -128.4735105797 -4.31D-09 8.16D-07 1.20D-09 1.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.473510579662 - One electron energy = -182.290879826283 - Coulomb energy = 65.809201616976 - Exchange-Corr. energy = -11.991832370355 + Total DFT energy = -128.473510579663 + One electron energy = -182.290879817551 + Coulomb energy = 65.809201606992 + Exchange-Corr. energy = -11.991832369104 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999368727 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.100126D+01 - MO Center= 4.1D-19, -1.6D-18, -1.6D-18, r^2= 9.5D-03 + MO Center= -1.4D-18, -3.6D-18, -2.1D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999332 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.489237D+00 - MO Center= 2.1D-17, 3.6D-17, 1.0D-16, r^2= 2.8D-01 + MO Center= 3.6D-18, 2.5D-17, -4.2D-17, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.564460 1 Ne s 3 0.529835 1 Ne s 1 -0.259505 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-6.007604D-01 - MO Center= -1.0D-17, -2.0D-17, -1.2D-16, r^2= 3.6D-01 + MO Center= -5.1D-17, 1.1D-17, 2.7D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.801205 1 Ne pz 9 0.333077 1 Ne pz - + 4 0.786732 1 Ne px 7 0.327060 1 Ne px + Vector 4 Occ=2.000000D+00 E=-6.007604D-01 - MO Center= -1.3D-17, 4.6D-17, -1.7D-17, r^2= 3.6D-01 + MO Center= 2.4D-17, 4.0D-17, 6.6D-18, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.785421 1 Ne py 8 0.326515 1 Ne py - 4 -0.162705 1 Ne px - + 6 0.595370 1 Ne pz 5 0.535611 1 Ne py + 9 0.247507 1 Ne pz 8 0.222664 1 Ne py + Vector 5 Occ=2.000000D+00 E=-6.007604D-01 - MO Center= -1.8D-17, 9.0D-18, -2.0D-17, r^2= 3.6D-01 + MO Center= -5.4D-18, -1.9D-17, 2.5D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.784528 1 Ne px 7 0.326144 1 Ne px - 5 0.162641 1 Ne py - + 5 0.591419 1 Ne py 6 -0.520759 1 Ne pz + 8 0.245865 1 Ne py 9 -0.216490 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 9.248919D-01 - MO Center= 1.2D-16, -3.5D-16, -7.9D-17, r^2= 1.1D+00 + MO Center= -7.1D-19, -1.4D-16, 8.7D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.987515 1 Ne py 5 -0.725297 1 Ne py - 7 -0.357347 1 Ne px 4 0.262459 1 Ne px - 9 0.229391 1 Ne pz 6 -0.168480 1 Ne pz - + 8 0.980629 1 Ne py 5 -0.720240 1 Ne py + 9 -0.439273 1 Ne pz 6 0.322631 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 9.248919D-01 - MO Center= 6.0D-16, 4.4D-17, 6.5D-16, r^2= 1.1D+00 + MO Center= 5.5D-17, 4.1D-18, -2.7D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.810345 1 Ne pz 7 0.703177 1 Ne px - 6 -0.595172 1 Ne pz 4 -0.516460 1 Ne px - + 7 1.060047 1 Ne px 4 -0.778569 1 Ne px + 9 -0.172630 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 9.248919D-01 - MO Center= -6.6D-16, -4.5D-16, 6.5D-16, r^2= 1.1D+00 + MO Center= 1.1D-16, 2.5D-16, 6.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.730307 1 Ne px 9 -0.667999 1 Ne pz - 4 -0.536386 1 Ne px 6 0.490623 1 Ne pz - 8 0.419442 1 Ne py 5 -0.308066 1 Ne py - + 9 0.965785 1 Ne pz 6 -0.709337 1 Ne pz + 8 0.438025 1 Ne py 5 -0.321715 1 Ne py + 7 0.175771 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.196607D+00 - MO Center= 1.6D-16, 6.7D-16, -1.3D-15, r^2= 9.3D-01 + MO Center= -1.6D-16, -1.6D-16, -6.8D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.632737 1 Ne s 2 -1.478059 1 Ne s 10 -0.552800 1 Ne dxx 13 -0.552800 1 Ne dyy 15 -0.552800 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.792252D+00 - MO Center= 7.0D-17, -2.7D-17, 4.1D-17, r^2= 4.1D-01 + MO Center= 1.8D-16, 2.2D-16, 1.0D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.708900 1 Ne dxz 10 -0.158850 1 Ne dxx - + 14 0.935020 1 Ne dyz 10 -0.797242 1 Ne dxx + 13 0.577858 1 Ne dyy 12 0.256958 1 Ne dxz + 15 0.219384 1 Ne dzz 11 -0.156277 1 Ne dxy + Vector 11 Occ=0.000000D+00 E= 2.792252D+00 - MO Center= -2.9D-17, 1.3D-16, -1.9D-16, r^2= 4.1D-01 + MO Center= -7.6D-17, 4.9D-17, -8.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.482379 1 Ne dyz 11 0.515020 1 Ne dxy - 10 0.388961 1 Ne dxx 15 -0.332031 1 Ne dzz - + 12 1.231654 1 Ne dxz 11 -1.092304 1 Ne dxy + 13 -0.309080 1 Ne dyy 10 0.156982 1 Ne dxx + 15 0.152098 1 Ne dzz + Vector 12 Occ=0.000000D+00 E= 2.792252D+00 - MO Center= -1.3D-17, -3.4D-17, -4.8D-17, r^2= 4.1D-01 + MO Center= 4.3D-18, 1.1D-16, -1.6D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.911714 1 Ne dzz 14 0.675156 1 Ne dyz - 10 -0.553023 1 Ne dxx 13 -0.358692 1 Ne dyy - + 14 1.349571 1 Ne dyz 13 -0.575704 1 Ne dyy + 12 -0.384644 1 Ne dxz 10 0.359290 1 Ne dxx + 15 0.216414 1 Ne dzz + Vector 13 Occ=0.000000D+00 E= 2.792252D+00 - MO Center= -1.4D-16, 5.3D-17, 6.8D-18, r^2= 4.1D-01 + MO Center= -3.8D-17, -2.8D-18, 7.8D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.496663 1 Ne dxy 10 -0.408939 1 Ne dxx - 13 0.410749 1 Ne dyy 14 -0.266932 1 Ne dyz - + 11 1.300549 1 Ne dxy 12 0.989180 1 Ne dxz + 15 0.319089 1 Ne dzz 13 -0.225560 1 Ne dyy + Vector 14 Occ=0.000000D+00 E= 2.792252D+00 - MO Center= 7.8D-17, 3.6D-17, 8.5D-17, r^2= 4.1D-01 + MO Center= 3.7D-17, -1.1D-19, 8.7D-19, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.828976 1 Ne dyy 11 -0.703340 1 Ne dxy - 10 -0.591955 1 Ne dxx 14 0.524730 1 Ne dyz - 15 -0.237021 1 Ne dzz 12 -0.205882 1 Ne dxz - + 15 0.883223 1 Ne dzz 14 -0.542129 1 Ne dyz + 12 -0.539047 1 Ne dxz 10 -0.449360 1 Ne dxx + 13 -0.433863 1 Ne dyy 11 -0.273922 1 Ne dxy + Vector 15 Occ=0.000000D+00 E= 4.962085D+00 - MO Center= 1.5D-17, 2.6D-17, 2.9D-17, r^2= 5.6D-01 + MO Center= -2.8D-17, 1.7D-17, -2.6D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.638867 1 Ne s 10 -1.413860 1 Ne dxx 13 -1.413860 1 Ne dyy 15 -1.413860 1 Ne dzz 1 -0.439411 1 Ne s 2 0.399395 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.22E-4 2.24E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.50E-2 1.70E-2 1.80E-2 1.88E-2 1.88E-2 1.88E-2 1.88E-2 0.0 0.0 0.0 +dft: xc 5 5 5 4.30E-2 4.40E-2 4.60E-2 4.79E-2 4.79E-2 4.79E-2 9.59E-3 0.0 0.0 0.0 +dft:xcrho 40 42 45 3.00E-3 5.00E-3 7.00E-3 4.38E-3 5.10E-3 5.57E-3 1.24E-4 0.0 0.0 0.0 +dft:tabcd 40 42 45 4.00E-3 4.75E-3 6.00E-3 5.45E-3 6.42E-3 6.95E-3 1.54E-4 0.0 0.0 0.0 +dft:ebf 40 42 45 2.00E-3 4.50E-3 6.00E-3 5.09E-3 6.10E-3 6.61E-3 1.47E-4 0.0 0.0 0.0 +dft:excf 40 42 45 2.00E-3 3.25E-3 4.00E-3 3.06E-3 3.59E-3 3.88E-3 8.63E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 2.88E-4 2.89E-4 2.91E-4 4.86E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.65E-5 3.74E-5 3.84E-5 7.68E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 2.00E-3 2.00E-3 2.00E-3 4.79E-4 4.79E-4 4.80E-4 9.60E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.67E-3 1.67E-3 1.67E-3 3.35E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 4.40E-2 4.50E-2 4.70E-2 4.84E-2 4.84E-2 4.84E-2 9.68E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 0.0 0.0 9.87E-4 1.02E-3 1.03E-3 2.52E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.00E-3 4.00E-3 3.89E-3 3.93E-3 3.94E-3 3.94E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.60E-2 6.97E-2 7.30E-2 7.58E-2 7.58E-2 7.58E-2 7.58E-2 0.0 0.0 0.0 +dft:total 1 1 1 7.10E-2 7.65E-2 8.10E-2 8.42E-2 8.42E-2 8.42E-2 8.42E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 7.47D-05s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F T F F 0.000000 1.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3876,19 +5415,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + CAM-LSD Exchange Functional 1.000 local + Range-Separation Parameters --------------------------- Alpha : 0.50 Beta : 0.50 Gamma : 0.30 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -3900,7 +5439,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3915,7 +5454,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3924,25 +5463,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-LSD Exchange (T Yanai, DP Tew, NC Handy, Chem.Phys.Lett. 393, 51 (2004) doi:10.1016/j.cplett.2004.06.011) - - Range-Separation Parameters - --------------------------- - Alpha : 0.50 - Beta : 0.50 - Gamma : 0.30 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -3951,168 +5477,279 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 1.1 + Time prior to 1st pass: 1.1 - Time after variat. SCF: 3.1 - Time prior to 1st pass: 3.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996066 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.0376836854 -1.28D+02 5.75D-03 7.64D-02 3.2 - d= 0,ls=0.0,diis 2 -128.0387045666 -1.02D-03 2.68D-03 6.06D-03 3.2 - d= 0,ls=0.0,diis 3 -128.0390593793 -3.55D-04 8.09D-04 1.11D-03 3.3 - d= 0,ls=0.0,diis 4 -128.0391346720 -7.53D-05 2.57D-05 2.32D-07 3.3 - d= 0,ls=0.0,diis 5 -128.0391346916 -1.96D-08 6.25D-07 9.66D-10 3.4 + d= 0,ls=0.0,diis 1 -128.0376836178 -1.28D+02 5.75D-03 7.64D-02 1.1 + d= 0,ls=0.0,diis 2 -128.0387044991 -1.02D-03 2.68D-03 6.06D-03 1.1 + d= 0,ls=0.0,diis 3 -128.0390593793 -3.55D-04 8.09D-04 1.11D-03 1.1 + d= 0,ls=0.0,diis 4 -128.0391346720 -7.53D-05 2.57D-05 2.32D-07 1.1 + d= 0,ls=0.0,diis 5 -128.0391346916 -1.96D-08 6.25D-07 9.66D-10 1.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F Total DFT energy = -128.039134691567 - One electron energy = -182.294822453284 - Coulomb energy = 65.812552147982 - Exchange-Corr. energy = -11.556864386264 + One electron energy = -182.294822451748 + Coulomb energy = 65.812552146267 + Exchange-Corr. energy = -11.556864386085 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999370165 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.157369D+01 - MO Center= 8.1D-19, -2.9D-18, -1.8D-18, r^2= 9.5D-03 + MO Center= -1.8D-18, 6.3D-18, 2.9D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999014 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.680500D+00 - MO Center= 4.8D-17, 2.5D-17, 4.7D-17, r^2= 2.7D-01 + MO Center= 1.6D-16, 9.6D-17, 1.3D-16, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.565792 1 Ne s 3 0.517484 1 Ne s 1 -0.258885 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-7.249495D-01 - MO Center= 9.7D-19, 1.9D-17, -1.7D-18, r^2= 3.6D-01 + MO Center= -2.3D-17, 4.9D-17, -1.4D-18, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.771644 1 Ne pz 9 0.320330 1 Ne pz - 4 0.159668 1 Ne px 5 0.151217 1 Ne py - + 5 0.630018 1 Ne py 6 -0.417932 1 Ne pz + 4 -0.268711 1 Ne px 8 0.261537 1 Ne py + 9 -0.173495 1 Ne pz + Vector 4 Occ=2.000000D+00 E=-7.249495D-01 - MO Center= -3.5D-17, -8.0D-18, 3.4D-17, r^2= 3.6D-01 + MO Center= 2.8D-17, -1.8D-17, -3.9D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.773651 1 Ne py 8 0.321163 1 Ne py - 6 -0.176261 1 Ne pz - + 6 0.616879 1 Ne pz 4 -0.468391 1 Ne px + 9 0.256083 1 Ne pz 5 0.209442 1 Ne py + 7 -0.194441 1 Ne px + Vector 5 Occ=2.000000D+00 E=-7.249495D-01 - MO Center= -3.5D-17, -9.2D-18, 3.4D-17, r^2= 3.6D-01 + MO Center= -1.1D-16, -1.7D-16, -1.3D-16, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.777245 1 Ne px 7 0.322655 1 Ne px - + 4 0.593464 1 Ne px 5 0.450563 1 Ne py + 6 0.297638 1 Ne pz 7 0.246363 1 Ne px + 8 0.187041 1 Ne py + Vector 6 Occ=0.000000D+00 E= 1.011319D+00 - MO Center= 5.6D-17, 3.6D-17, -2.4D-16, r^2= 1.1D+00 + MO Center= 1.0D-16, 2.1D-16, 4.1D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.993875 1 Ne pz 6 -0.729640 1 Ne pz - 8 -0.409264 1 Ne py 5 0.300455 1 Ne py - + 8 1.000469 1 Ne py 5 -0.734480 1 Ne py + 7 0.392880 1 Ne px 4 -0.288427 1 Ne px + Vector 7 Occ=0.000000D+00 E= 1.011319D+00 - MO Center= 1.4D-16, 1.3D-16, 3.3D-17, r^2= 1.1D+00 + MO Center= 9.1D-17, -1.4D-17, -8.5D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.875845 1 Ne px 4 -0.642990 1 Ne px - 8 0.569565 1 Ne py 5 -0.418138 1 Ne py - 9 0.253449 1 Ne pz 6 -0.186066 1 Ne pz - + 7 0.887511 1 Ne px 4 -0.651554 1 Ne px + 9 -0.503947 1 Ne pz 6 0.369965 1 Ne pz + 8 -0.337800 1 Ne py 5 0.247991 1 Ne py + Vector 8 Occ=0.000000D+00 E= 1.011319D+00 - MO Center= -9.3D-17, 1.2D-16, 4.2D-17, r^2= 1.1D+00 + MO Center= 5.2D-16, -2.3D-16, 9.7D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.814766 1 Ne py 7 -0.623041 1 Ne px - 5 -0.598149 1 Ne py 4 0.457397 1 Ne px - 9 0.322058 1 Ne pz 6 -0.236434 1 Ne pz - + 9 0.949384 1 Ne pz 6 -0.696977 1 Ne pz + 7 0.462295 1 Ne px 4 -0.339387 1 Ne px + 8 -0.201739 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.278865D+00 - MO Center= -7.1D-17, -4.3D-16, 1.4D-16, r^2= 9.3D-01 + MO Center= -7.5D-16, -1.2D-18, -1.0D-15, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.654988 1 Ne s 2 -1.473788 1 Ne s 10 -0.564258 1 Ne dxx 13 -0.564258 1 Ne dyy 15 -0.564258 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.911795D+00 - MO Center= -2.3D-16, -1.2D-17, 2.1D-16, r^2= 4.1D-01 + MO Center= -1.4D-16, 2.7D-16, -2.2D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.306628 1 Ne dxz 14 -0.937918 1 Ne dyz - 11 -0.615386 1 Ne dxy - + 14 1.311233 1 Ne dyz 11 0.724649 1 Ne dxy + 12 -0.704408 1 Ne dxz 10 0.291322 1 Ne dxx + 15 -0.180135 1 Ne dzz + Vector 11 Occ=0.000000D+00 E= 2.911795D+00 - MO Center= -6.2D-17, 1.1D-16, 1.6D-17, r^2= 4.1D-01 + MO Center= 2.3D-16, -1.8D-16, -4.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.097818 1 Ne dxz 14 1.058963 1 Ne dyz - 11 0.781589 1 Ne dxy - + 10 0.943475 1 Ne dxx 13 -0.614671 1 Ne dyy + 14 -0.401464 1 Ne dyz 15 -0.328804 1 Ne dzz + 11 -0.269860 1 Ne dxy + Vector 12 Occ=0.000000D+00 E= 2.911795D+00 - MO Center= 1.4D-16, 2.5D-17, -1.6D-17, r^2= 4.1D-01 + MO Center= 1.1D-16, 8.6D-17, 7.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.894800 1 Ne dxx 11 0.648600 1 Ne dxy - 15 -0.542026 1 Ne dzz 13 -0.352774 1 Ne dyy - 14 -0.336873 1 Ne dyz 12 0.167390 1 Ne dxz - + 12 1.020351 1 Ne dxz 14 0.728396 1 Ne dyz + 15 0.626295 1 Ne dzz 13 -0.555579 1 Ne dyy + Vector 13 Occ=0.000000D+00 E= 2.911795D+00 - MO Center= -1.5D-16, -5.8D-17, 1.5D-16, r^2= 4.1D-01 + MO Center= -1.2D-16, -5.9D-17, 1.5D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.241576 1 Ne dxy 14 -0.924908 1 Ne dyz - 10 -0.378996 1 Ne dxx 15 0.380253 1 Ne dzz - 12 -0.163004 1 Ne dxz - + 11 1.287642 1 Ne dxy 14 -0.766963 1 Ne dyz + 15 0.440909 1 Ne dzz 13 -0.382392 1 Ne dyy + 12 -0.256224 1 Ne dxz + Vector 14 Occ=0.000000D+00 E= 2.911795D+00 - MO Center= -1.8D-17, 6.9D-17, 1.3D-16, r^2= 4.1D-01 + MO Center= 1.9D-16, 2.5D-17, -2.0D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.933056 1 Ne dyy 15 -0.729729 1 Ne dzz - 11 0.219603 1 Ne dxy 10 -0.203327 1 Ne dxx - 12 0.181465 1 Ne dxz 14 -0.173113 1 Ne dyz - + 12 1.176093 1 Ne dxz 11 0.852963 1 Ne dxy + 15 -0.522296 1 Ne dzz 13 0.393606 1 Ne dyy + Vector 15 Occ=0.000000D+00 E= 5.149414D+00 - MO Center= 2.2D-18, -1.7D-17, 4.8D-17, r^2= 5.5D-01 + MO Center= 3.6D-17, 2.1D-17, 3.5D-17, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.618954 1 Ne s 10 -1.409316 1 Ne dxx 13 -1.409316 1 Ne dyy 15 -1.409316 1 Ne dzz 1 -0.440522 1 Ne s 2 0.413056 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.18E-4 2.20E-4 2.21E-4 4.42E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 3.00E-2 3.15E-2 3.20E-2 3.17E-2 3.17E-2 3.17E-2 6.34E-3 0.0 0.0 0.0 +dft:xcrho 40 42 45 9.99E-4 1.50E-3 2.00E-3 2.29E-3 2.36E-3 2.48E-3 5.52E-5 0.0 0.0 0.0 +dft:tabcd 40 42 45 2.00E-3 2.50E-3 3.00E-3 1.56E-3 1.60E-3 1.66E-3 3.68E-5 0.0 0.0 0.0 +dft:ebf 40 42 45 2.00E-3 2.75E-3 3.00E-3 2.04E-3 2.11E-3 2.18E-3 4.84E-5 0.0 0.0 0.0 +dft:excf 40 42 45 3.00E-3 3.25E-3 4.00E-3 2.01E-3 2.11E-3 2.19E-3 4.88E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 2.84E-4 2.86E-4 2.88E-4 4.80E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.62E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 4.60E-4 4.61E-4 4.63E-4 9.25E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 1.66E-3 1.66E-3 1.66E-3 3.32E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 3.00E-2 3.15E-2 3.20E-2 3.21E-2 3.21E-2 3.21E-2 6.42E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 0.0 0.0 9.78E-4 1.01E-3 1.02E-3 2.49E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.50E-3 3.00E-3 3.98E-3 4.02E-3 4.03E-3 4.03E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.50E-2 5.67E-2 5.80E-2 5.97E-2 5.97E-2 5.97E-2 5.97E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.20E-2 6.37E-2 6.70E-2 6.82E-2 6.82E-2 6.82E-2 6.82E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 1.24D-04s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F T F 0.000000 1.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4130,12 +5767,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Filatov Thiel 1997 Method X Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -4147,7 +5784,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4162,7 +5799,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4171,17 +5808,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 FT97 B Exchange (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -4190,164 +5822,278 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 1.2 + Time prior to 1st pass: 1.2 - Time after variat. SCF: 3.4 - Time prior to 1st pass: 3.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.5208532178 -1.29D+02 9.82D-03 6.95D-02 3.5 - d= 0,ls=0.0,diis 2 -128.5205711316 2.82D-04 6.35D-03 3.09D-02 3.5 - d= 0,ls=0.0,diis 3 -128.5223025380 -1.73D-03 2.02D-03 6.42D-03 3.6 - d= 0,ls=0.0,diis 4 -128.5227654120 -4.63D-04 7.60D-06 9.55D-08 3.6 - d= 0,ls=0.0,diis 5 -128.5227654188 -6.77D-09 5.14D-08 4.97D-12 3.7 + d= 0,ls=0.0,diis 1 -128.5208531699 -1.29D+02 9.82D-03 6.95D-02 1.2 + d= 0,ls=0.0,diis 2 -128.5205710862 2.82D-04 6.35D-03 3.09D-02 1.2 + d= 0,ls=0.0,diis 3 -128.5223025360 -1.73D-03 2.02D-03 6.42D-03 1.2 + d= 0,ls=0.0,diis 4 -128.5227654118 -4.63D-04 7.60D-06 9.55D-08 1.2 + d= 0,ls=0.0,diis 5 -128.5227654186 -6.77D-09 5.10D-08 4.88D-12 1.2 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.522765418772 - One electron energy = -182.245634630353 - Coulomb energy = 65.757955359018 - Exchange-Corr. energy = -12.035086147437 + Total DFT energy = -128.522765418578 + One electron energy = -182.245634584861 + Coulomb energy = 65.757955307272 + Exchange-Corr. energy = -12.035086140988 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999361513 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.048447D+01 - MO Center= 7.3D-18, -1.1D-17, 2.8D-18, r^2= 9.5D-03 + MO Center= -6.6D-18, -5.0D-18, -5.1D-20, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999423 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.279874D+00 - MO Center= -8.8D-17, 2.2D-17, -2.5D-17, r^2= 2.7D-01 + MO Center= -6.8D-18, -3.0D-17, -2.5D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.567014 1 Ne s 3 0.526219 1 Ne s 1 -0.259380 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-4.345697D-01 - MO Center= -1.4D-17, 5.3D-18, 1.7D-18, r^2= 3.6D-01 + MO Center= -2.8D-17, 4.9D-17, -6.7D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.795657 1 Ne pz 9 0.333246 1 Ne pz - + 5 0.676108 1 Ne py 6 -0.332287 1 Ne pz + 8 0.283175 1 Ne py 4 -0.271256 1 Ne px + Vector 4 Occ=2.000000D+00 E=-4.345697D-01 - MO Center= 1.1D-16, 1.0D-17, 6.4D-18, r^2= 3.6D-01 + MO Center= 5.1D-17, 4.8D-17, -3.9D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.794237 1 Ne px 7 0.332651 1 Ne px - + 4 0.610257 1 Ne px 6 -0.518271 1 Ne pz + 7 0.255595 1 Ne px 9 -0.217068 1 Ne pz + Vector 5 Occ=2.000000D+00 E=-4.345697D-01 - MO Center= -1.3D-17, -1.7D-17, -5.6D-18, r^2= 3.6D-01 + MO Center= -1.6D-17, 1.6D-17, -3.2D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.790131 1 Ne py 8 0.330931 1 Ne py - + 6 0.511954 1 Ne pz 4 0.441728 1 Ne px + 5 0.428832 1 Ne py 9 0.214422 1 Ne pz + 7 0.185009 1 Ne px 8 0.179608 1 Ne py + Vector 6 Occ=0.000000D+00 E= 8.226448D-01 - MO Center= -2.0D-16, 2.8D-16, 9.9D-16, r^2= 1.1D+00 + MO Center= -6.0D-17, -1.1D-16, 5.7D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.997265 1 Ne pz 6 -0.734183 1 Ne pz - 8 0.336249 1 Ne py 5 -0.247545 1 Ne py - 7 -0.215930 1 Ne px 4 0.158967 1 Ne px - + 8 1.023362 1 Ne py 5 -0.753396 1 Ne py + 7 0.293631 1 Ne px 4 -0.216170 1 Ne px + Vector 7 Occ=0.000000D+00 E= 8.226448D-01 - MO Center= 1.1D-16, 1.4D-15, -4.1D-16, r^2= 1.1D+00 + MO Center= -3.4D-17, -6.5D-17, 3.9D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.020371 1 Ne py 5 -0.751194 1 Ne py - 9 -0.328062 1 Ne pz 6 0.241519 1 Ne pz - + 9 0.985924 1 Ne pz 6 -0.725834 1 Ne pz + 7 -0.352952 1 Ne px 4 0.259842 1 Ne px + 8 0.240012 1 Ne py 5 -0.176696 1 Ne py + Vector 8 Occ=0.000000D+00 E= 8.226448D-01 - MO Center= -1.1D-16, -7.0D-18, -7.2D-17, r^2= 1.1D+00 + MO Center= 5.2D-16, -9.3D-17, 1.9D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.049836 1 Ne px 4 -0.772886 1 Ne px - 9 0.228175 1 Ne pz 6 -0.167982 1 Ne pz - + 7 0.971304 1 Ne px 4 -0.715071 1 Ne px + 9 0.401799 1 Ne pz 6 -0.295803 1 Ne pz + 8 -0.222153 1 Ne py 5 0.163548 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.093114D+00 - MO Center= 3.4D-16, -1.6D-15, -6.9D-16, r^2= 9.2D-01 + MO Center= -3.6D-16, 2.3D-16, -2.0D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.614224 1 Ne s 2 -1.480006 1 Ne s 10 -0.542435 1 Ne dxx 13 -0.542435 1 Ne dyy 15 -0.542435 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.643348D+00 - MO Center= -7.4D-18, 1.2D-16, -1.7D-18, r^2= 4.1D-01 + MO Center= 1.8D-17, -8.2D-17, -1.4D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.620057 1 Ne dxy 14 0.594369 1 Ne dyz - + 12 1.271902 1 Ne dxz 14 -1.068117 1 Ne dyz + 10 0.243465 1 Ne dxx 13 -0.242485 1 Ne dyy + Vector 11 Occ=0.000000D+00 E= 2.643348D+00 - MO Center= -2.9D-17, 1.2D-16, 2.0D-16, r^2= 4.1D-01 + MO Center= -5.0D-17, -4.5D-17, -7.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.286560 1 Ne dyz 12 -0.530851 1 Ne dxz - 15 0.528139 1 Ne dzz 11 -0.441243 1 Ne dxy - 10 -0.352772 1 Ne dxx 13 -0.175368 1 Ne dyy - + 12 1.128957 1 Ne dxz 14 1.093679 1 Ne dyz + 11 0.517354 1 Ne dxy 10 -0.292682 1 Ne dxx + 13 0.180536 1 Ne dyy + Vector 12 Occ=0.000000D+00 E= 2.643348D+00 - MO Center= -2.9D-17, -7.9D-17, 6.8D-17, r^2= 4.1D-01 + MO Center= -1.6D-17, -1.1D-17, -7.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.345786 1 Ne dxz 14 0.833631 1 Ne dyz - 11 -0.403158 1 Ne dxy 15 -0.323558 1 Ne dzz - 10 0.227570 1 Ne dxx - + 13 0.918659 1 Ne dyy 15 -0.632766 1 Ne dzz + 11 -0.477182 1 Ne dxy 14 -0.292643 1 Ne dyz + 10 -0.285892 1 Ne dxx 12 0.185837 1 Ne dxz + Vector 13 Occ=0.000000D+00 E= 2.643348D+00 - MO Center= -7.6D-17, 7.6D-17, -8.0D-17, r^2= 4.1D-01 + MO Center= -4.7D-17, 3.1D-17, -4.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.914608 1 Ne dxz 15 0.785025 1 Ne dzz - 14 -0.525433 1 Ne dyz 13 -0.468004 1 Ne dyy - 10 -0.317022 1 Ne dxx - + 10 0.867325 1 Ne dxx 15 -0.691834 1 Ne dzz + 14 0.640783 1 Ne dyz 11 -0.224330 1 Ne dxy + 13 -0.175490 1 Ne dyy + Vector 14 Occ=0.000000D+00 E= 2.643348D+00 - MO Center= 5.3D-17, -1.2D-16, 3.6D-18, r^2= 4.1D-01 + MO Center= 9.4D-17, 2.3D-17, 6.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.859966 1 Ne dyy 10 0.849492 1 Ne dxx - 12 -0.233655 1 Ne dxz - + 11 1.564953 1 Ne dxy 14 -0.408349 1 Ne dyz + 15 -0.329233 1 Ne dzz 12 -0.239748 1 Ne dxz + 13 0.184058 1 Ne dyy + Vector 15 Occ=0.000000D+00 E= 4.784789D+00 - MO Center= -1.3D-18, -6.6D-17, -1.1D-17, r^2= 5.6D-01 + MO Center= -3.4D-17, -3.6D-18, 3.0D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.657925 1 Ne s 10 -1.417868 1 Ne dxx 13 -1.417868 1 Ne dyy 15 -1.417868 1 Ne dzz 1 -0.439238 1 Ne s 2 0.388415 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.14E-4 2.15E-4 2.16E-4 4.32E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.87E-2 1.90E-2 1.88E-2 1.88E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 4.30E-2 4.42E-2 4.60E-2 4.64E-2 4.64E-2 4.64E-2 9.28E-3 0.0 0.0 0.0 +dft:xcrho 30 42 50 4.00E-3 6.50E-3 9.00E-3 4.94E-3 5.08E-3 5.28E-3 1.06E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 5.00E-3 6.75E-3 9.00E-3 6.31E-3 6.59E-3 7.38E-3 1.48E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 4.00E-3 5.50E-3 8.00E-3 5.94E-3 6.17E-3 6.42E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.10E-2 1.20E-2 1.30E-2 1.27E-2 1.32E-2 1.34E-2 2.69E-4 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 2.90E-4 2.91E-4 2.93E-4 4.89E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.77E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 4.61E-4 4.62E-4 4.62E-4 9.24E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 1.65E-3 1.65E-3 1.65E-3 3.30E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 4.30E-2 4.42E-2 4.60E-2 4.68E-2 4.68E-2 4.68E-2 9.37E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 9.88E-4 1.02E-3 1.03E-3 2.52E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 3.97E-3 4.00E-3 4.01E-3 4.01E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.80E-2 6.97E-2 7.30E-2 7.43E-2 7.43E-2 7.43E-2 7.43E-2 0.0 0.0 0.0 +dft:total 1 1 1 7.40E-2 7.62E-2 8.10E-2 8.26E-2 8.26E-2 8.26E-2 8.26E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 9.96D-05s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F T T F 0.000000 1.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4365,12 +6111,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Gill 1996 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -4382,7 +6127,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4397,7 +6142,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4406,17 +6151,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 GILL Exchange (PMW Gill, Mol.Phys. 89, 433 (1996) doi:10.1080/002689796173813) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -4425,169 +6165,278 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 1.2 + Time prior to 1st pass: 1.2 - Time after variat. SCF: 3.7 - Time prior to 1st pass: 3.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.5597886887 -1.29D+02 9.36D-03 9.03D-02 3.8 - d= 0,ls=0.0,diis 2 -128.5601974886 -4.09D-04 5.98D-03 1.98D-02 3.9 - d= 0,ls=0.0,diis 3 -128.5608889446 -6.91D-04 2.50D-03 9.90D-03 3.9 - d= 0,ls=0.0,diis 4 -128.5616007892 -7.12D-04 5.81D-06 6.95D-08 4.0 - d= 0,ls=0.0,diis 5 -128.5616007937 -4.54D-09 2.66D-07 9.97D-11 4.0 + d= 0,ls=0.0,diis 1 -128.5597865555 -1.29D+02 9.36D-03 9.03D-02 1.3 + d= 0,ls=0.0,diis 2 -128.5601954329 -4.09D-04 5.98D-03 1.98D-02 1.3 + d= 0,ls=0.0,diis 3 -128.5608888898 -6.93D-04 2.50D-03 9.90D-03 1.3 + d= 0,ls=0.0,diis 4 -128.5616007890 -7.12D-04 5.75D-06 6.90D-08 1.3 + d= 0,ls=0.0,diis 5 -128.5616007935 -4.49D-09 2.83D-07 1.15D-10 1.3 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.561600793715 - One electron energy = -182.303466063808 - Coulomb energy = 65.822612586228 - Exchange-Corr. energy = -12.080747316135 + Total DFT energy = -128.561600793519 + One electron energy = -182.303464383674 + Coulomb energy = 65.822610664620 + Exchange-Corr. energy = -12.080747074465 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999370678 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.049040D+01 - MO Center= -8.8D-19, 4.4D-18, -3.2D-18, r^2= 9.5D-03 + MO Center= 9.5D-20, -2.7D-18, -2.1D-20, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999101 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.281859D+00 - MO Center= -2.6D-17, 4.9D-18, 1.6D-17, r^2= 2.8D-01 + MO Center= 8.7D-18, 1.6D-17, -2.5D-17, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.563882 1 Ne s 3 0.532111 1 Ne s 1 -0.259775 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-4.449775D-01 - MO Center= -4.1D-17, -2.5D-17, -3.3D-18, r^2= 3.6D-01 + MO Center= -5.6D-17, -6.4D-17, -2.6D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.780229 1 Ne py 8 0.323693 1 Ne py - 4 0.185730 1 Ne px - + 5 0.759885 1 Ne py 8 0.315253 1 Ne py + 4 0.226962 1 Ne px + Vector 4 Occ=2.000000D+00 E=-4.449775D-01 - MO Center= 9.0D-17, -3.1D-17, -9.6D-18, r^2= 3.6D-01 + MO Center= -2.7D-17, -4.8D-18, 2.1D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.777948 1 Ne px 7 0.322747 1 Ne px - 5 -0.187291 1 Ne py - + 6 0.682446 1 Ne pz 4 -0.421897 1 Ne px + 9 0.283126 1 Ne pz 7 -0.175032 1 Ne px + Vector 5 Occ=2.000000D+00 E=-4.449775D-01 - MO Center= -5.0D-17, 4.2D-17, -5.4D-17, r^2= 3.6D-01 + MO Center= -9.2D-18, -7.9D-18, 3.2D-18, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.799720 1 Ne pz 9 0.331780 1 Ne pz - + 4 0.643795 1 Ne px 6 0.403985 1 Ne pz + 7 0.267091 1 Ne px 5 -0.257497 1 Ne py + 9 0.167601 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 8.117231D-01 - MO Center= -7.8D-16, 1.2D-15, 1.7D-16, r^2= 1.1D+00 + MO Center= 2.3D-16, 1.8D-16, -7.8D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.897282 1 Ne py 5 -0.658599 1 Ne py - 7 -0.571423 1 Ne px 4 0.419420 1 Ne px - 9 0.155599 1 Ne pz - + 7 0.807955 1 Ne px 8 0.637031 1 Ne py + 4 -0.593033 1 Ne px 5 -0.467576 1 Ne py + 9 -0.311852 1 Ne pz 6 0.228897 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 8.117231D-01 - MO Center= 4.9D-16, 4.1D-16, -1.1D-16, r^2= 1.1D+00 + MO Center= 1.8D-16, -2.7D-16, -1.5D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.890718 1 Ne px 4 -0.653781 1 Ne px - 8 0.588927 1 Ne py 5 -0.432269 1 Ne py - + 8 0.839140 1 Ne py 5 -0.615923 1 Ne py + 7 -0.480079 1 Ne px 9 0.470338 1 Ne pz + 4 0.352375 1 Ne px 6 -0.345225 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 8.117231D-01 - MO Center= 1.5D-16, -7.1D-17, 8.7D-16, r^2= 1.1D+00 + MO Center= 6.4D-17, 4.2D-18, 9.5D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.056410 1 Ne pz 6 -0.775398 1 Ne pz - 7 0.189602 1 Ne px - + 9 0.915085 1 Ne pz 6 -0.671667 1 Ne pz + 7 0.522096 1 Ne px 4 -0.383215 1 Ne px + 8 -0.214210 1 Ne py 5 0.157229 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.080908D+00 - MO Center= 1.5D-16, -1.4D-15, -1.0D-15, r^2= 9.2D-01 + MO Center= -4.4D-16, 1.7D-16, 1.9D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.613098 1 Ne s 2 -1.481216 1 Ne s 10 -0.542440 1 Ne dxx 13 -0.542440 1 Ne dyy 15 -0.542440 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.637920D+00 - MO Center= -2.5D-16, 1.3D-17, 1.8D-16, r^2= 4.1D-01 + MO Center= 5.7D-17, -1.7D-16, -6.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.119545 1 Ne dxy 12 1.008717 1 Ne dxz - 14 -0.413428 1 Ne dyz 15 -0.378819 1 Ne dzz - 13 0.368068 1 Ne dyy - + 13 -0.808934 1 Ne dyy 10 0.784067 1 Ne dxx + 14 -0.472991 1 Ne dyz 11 -0.458943 1 Ne dxy + 12 -0.161693 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.637920D+00 - MO Center= -6.5D-17, -1.1D-16, 4.4D-17, r^2= 4.1D-01 + MO Center= -3.1D-17, 3.0D-17, -2.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.260095 1 Ne dxz 11 -0.988624 1 Ne dxy - 14 -0.414152 1 Ne dyz 13 -0.295951 1 Ne dyy - 15 0.159145 1 Ne dzz - + 14 1.643116 1 Ne dyz 13 -0.298119 1 Ne dyy + 10 0.201993 1 Ne dxx + Vector 12 Occ=0.000000D+00 E= 2.637920D+00 - MO Center= 1.1D-16, 2.4D-17, -2.1D-17, r^2= 4.1D-01 + MO Center= -1.7D-16, -2.3D-17, 4.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.799843 1 Ne dyz 10 -0.713955 1 Ne dxx - 15 0.701546 1 Ne dzz 12 0.500970 1 Ne dxz - 11 0.324307 1 Ne dxy - + 11 1.309613 1 Ne dxy 12 -1.097946 1 Ne dxz + 13 -0.160231 1 Ne dyy + Vector 13 Occ=0.000000D+00 E= 2.637920D+00 - MO Center= -5.9D-19, -5.7D-17, 1.9D-17, r^2= 4.1D-01 + MO Center= 2.9D-17, 1.7D-18, 1.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.052957 1 Ne dyz 11 -0.645737 1 Ne dxy - 13 0.601775 1 Ne dyy 15 -0.580696 1 Ne dzz - 12 0.273378 1 Ne dxz - + 12 1.312357 1 Ne dxz 11 1.012374 1 Ne dxy + 14 -0.253892 1 Ne dyz 13 -0.248168 1 Ne dyy + 15 0.154065 1 Ne dzz + Vector 14 Occ=0.000000D+00 E= 2.637920D+00 - MO Center= 1.0D-16, 1.5D-16, -4.3D-17, r^2= 4.1D-01 + MO Center= -6.0D-17, -9.5D-17, 8.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.953461 1 Ne dyz 10 0.686289 1 Ne dxx - 13 -0.643935 1 Ne dyy 11 0.497082 1 Ne dxy - 12 0.262570 1 Ne dxz - + 15 0.981479 1 Ne dzz 10 -0.569788 1 Ne dxx + 13 -0.411692 1 Ne dyy 11 -0.222161 1 Ne dxy + 12 -0.154213 1 Ne dxz + Vector 15 Occ=0.000000D+00 E= 4.775723D+00 - MO Center= -1.4D-17, -3.5D-17, 6.2D-18, r^2= 5.6D-01 + MO Center= 7.0D-18, 1.9D-17, 2.9D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.657863 1 Ne s 10 -1.417869 1 Ne dxx 13 -1.417869 1 Ne dyy 15 -1.417869 1 Ne dzz 1 -0.439724 1 Ne s 2 0.388354 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.15E-4 2.17E-4 2.18E-4 4.35E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.89E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 3.10E-2 3.20E-2 3.30E-2 3.43E-2 3.43E-2 3.43E-2 6.86E-3 0.0 0.0 0.0 +dft:xcrho 35 42 45 4.00E-3 5.00E-3 6.00E-3 4.93E-3 5.11E-3 5.29E-3 1.18E-4 0.0 0.0 0.0 +dft:tabcd 35 42 45 2.00E-3 5.75E-3 8.00E-3 6.25E-3 6.62E-3 7.22E-3 1.60E-4 0.0 0.0 0.0 +dft:ebf 35 42 45 7.00E-3 8.25E-3 1.00E-2 5.77E-3 6.10E-3 6.33E-3 1.41E-4 0.0 0.0 0.0 +dft:excf 35 42 45 0.0 1.00E-3 3.00E-3 1.18E-3 1.20E-3 1.24E-3 2.77E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 2.85E-4 2.87E-4 2.90E-4 4.83E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.91E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 4.61E-4 4.62E-4 4.64E-4 9.28E-5 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 0.0 0.0 1.65E-3 1.65E-3 1.65E-3 3.30E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 3.10E-2 3.20E-2 3.30E-2 3.48E-2 3.48E-2 3.48E-2 6.95E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 9.95E-4 1.03E-3 1.04E-3 2.55E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.50E-3 4.00E-3 3.97E-3 4.01E-3 4.02E-3 4.02E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.70E-2 5.85E-2 5.90E-2 6.24E-2 6.24E-2 6.24E-2 6.24E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.40E-2 6.50E-2 6.60E-2 7.08E-2 7.08E-2 7.08E-2 7.08E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 1.24D-04s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4605,12 +6454,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PerdewBurkeErnzerhof Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -4622,7 +6470,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4637,7 +6485,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4646,17 +6494,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBE Exchange (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -4665,168 +6508,277 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 1.3 + Time prior to 1st pass: 1.3 - Time after variat. SCF: 4.1 - Time prior to 1st pass: 4.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.4837734428 -1.28D+02 1.10D-02 9.68D-02 4.1 - d= 0,ls=0.0,diis 2 -128.4835397916 2.34D-04 7.35D-03 3.68D-02 4.2 - d= 0,ls=0.0,diis 3 -128.4853515466 -1.81D-03 2.63D-03 1.10D-02 4.3 - d= 0,ls=0.0,diis 4 -128.4861433708 -7.92D-04 9.37D-06 1.63D-07 4.3 - d= 0,ls=0.0,diis 5 -128.4861433821 -1.13D-08 3.51D-07 2.03D-10 4.4 + d= 0,ls=0.0,diis 1 -128.4837734421 -1.28D+02 1.10D-02 9.68D-02 1.3 + d= 0,ls=0.0,diis 2 -128.4835397910 2.34D-04 7.35D-03 3.68D-02 1.3 + d= 0,ls=0.0,diis 3 -128.4853515464 -1.81D-03 2.63D-03 1.10D-02 1.3 + d= 0,ls=0.0,diis 4 -128.4861433706 -7.92D-04 9.37D-06 1.63D-07 1.3 + d= 0,ls=0.0,diis 5 -128.4861433819 -1.13D-08 3.51D-07 2.03D-10 1.4 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.486143382132 - One electron energy = -182.230348249784 - Coulomb energy = 65.739641901502 - Exchange-Corr. energy = -11.995437033851 + Total DFT energy = -128.486143381937 + One electron energy = -182.230348249040 + Coulomb energy = 65.739641900842 + Exchange-Corr. energy = -11.995437033739 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999360786 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.048173D+01 - MO Center= 2.5D-18, 3.2D-19, 5.0D-18, r^2= 9.5D-03 + MO Center= -2.5D-18, -1.5D-18, -3.4D-20, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999119 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.279770D+00 - MO Center= -3.4D-17, -2.2D-17, -5.6D-17, r^2= 2.8D-01 + MO Center= 4.9D-17, -2.7D-17, -6.0D-17, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.565060 1 Ne s 3 0.532277 1 Ne s 1 -0.260062 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-4.422997D-01 - MO Center= 7.5D-17, 1.7D-17, 1.2D-16, r^2= 3.6D-01 + MO Center= 4.0D-17, 6.2D-17, 9.3D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.657023 1 Ne pz 4 0.436560 1 Ne px - 9 0.275377 1 Ne pz 7 0.182975 1 Ne px - + 6 0.637469 1 Ne pz 5 0.483286 1 Ne py + 9 0.267182 1 Ne pz 8 0.202559 1 Ne py + Vector 4 Occ=2.000000D+00 E=-4.422997D-01 - MO Center= -1.1D-17, 3.9D-17, 1.1D-17, r^2= 3.6D-01 + MO Center= 6.7D-17, -4.4D-17, 6.8D-18, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.633471 1 Ne px 6 -0.349748 1 Ne pz - 5 -0.342481 1 Ne py 7 0.265506 1 Ne px - + 5 0.558496 1 Ne py 6 -0.441305 1 Ne pz + 4 0.366378 1 Ne px 8 0.234082 1 Ne py + 9 -0.184964 1 Ne pz 7 0.153560 1 Ne px + Vector 5 Occ=2.000000D+00 E=-4.422997D-01 - MO Center= 2.7D-17, -9.6D-18, 4.5D-17, r^2= 3.6D-01 + MO Center= -3.4D-17, 1.4D-17, 6.5D-18, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.710613 1 Ne py 8 0.297838 1 Ne py - 6 -0.294787 1 Ne pz 4 0.221431 1 Ne px - + 4 0.711126 1 Ne px 5 -0.308898 1 Ne py + 7 0.298053 1 Ne px 6 0.199460 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 8.026854D-01 - MO Center= 5.7D-17, -1.5D-16, -2.2D-16, r^2= 1.1D+00 + MO Center= -2.4D-17, -3.3D-17, -5.9D-19, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.886890 1 Ne pz 6 -0.653072 1 Ne pz - 8 0.582988 1 Ne py 5 -0.429290 1 Ne py - 7 -0.166301 1 Ne px - + 8 1.059518 1 Ne py 5 -0.780189 1 Ne py + 7 0.177108 1 Ne px + Vector 7 Occ=0.000000D+00 E= 8.026854D-01 - MO Center= 2.9D-18, 6.5D-16, -4.6D-16, r^2= 1.1D+00 + MO Center= 4.7D-16, -7.0D-17, 1.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.896089 1 Ne py 5 -0.659846 1 Ne py - 9 -0.592305 1 Ne pz 6 0.436151 1 Ne pz - + 7 1.036989 1 Ne px 4 -0.763600 1 Ne px + 9 0.218632 1 Ne pz 8 -0.175949 1 Ne py + 6 -0.160992 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 8.026854D-01 - MO Center= 2.4D-16, -1.6D-17, -5.1D-18, r^2= 1.1D+00 + MO Center= 6.1D-17, -1.5D-17, -4.7D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.061200 1 Ne px 4 -0.781427 1 Ne px - + 9 1.051734 1 Ne pz 6 -0.774457 1 Ne pz + 7 -0.217694 1 Ne px 4 0.160302 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.078193D+00 - MO Center= -2.6D-16, -4.8D-16, 6.0D-16, r^2= 9.2D-01 + MO Center= -6.0D-16, 1.6D-16, 4.0D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.618899 1 Ne s 2 -1.480063 1 Ne s 10 -0.545361 1 Ne dxx 13 -0.545361 1 Ne dyy 15 -0.545361 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.644805D+00 - MO Center= -1.4D-16, 1.2D-16, -7.0D-17, r^2= 4.1D-01 + MO Center= -1.7D-16, -3.5D-17, -8.2D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.393051 1 Ne dxy 14 0.749000 1 Ne dyz - 12 -0.365454 1 Ne dxz 10 -0.320815 1 Ne dxx - 15 0.278818 1 Ne dzz - + 10 0.835542 1 Ne dxx 13 -0.752715 1 Ne dyy + 14 0.635785 1 Ne dyz 11 0.207662 1 Ne dxy + Vector 11 Occ=0.000000D+00 E= 2.644805D+00 - MO Center= 7.3D-17, 1.9D-17, 1.4D-17, r^2= 4.1D-01 + MO Center= 6.5D-17, 8.3D-17, 1.0D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.855261 1 Ne dxx 15 -0.664912 1 Ne dzz - 12 -0.605261 1 Ne dxz 11 0.350296 1 Ne dxy - 14 0.302206 1 Ne dyz 13 -0.190348 1 Ne dyy - + 14 1.284916 1 Ne dyz 11 0.902479 1 Ne dxy + 12 -0.371725 1 Ne dxz 13 0.341993 1 Ne dyy + 10 -0.277609 1 Ne dxx + Vector 12 Occ=0.000000D+00 E= 2.644805D+00 - MO Center= -1.0D-16, 1.3D-16, 2.0D-16, r^2= 4.1D-01 + MO Center= 1.9D-16, 1.3D-16, -6.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.422392 1 Ne dxz 11 0.771859 1 Ne dxy - 14 -0.387731 1 Ne dyz 10 0.277271 1 Ne dxx - + 12 1.454821 1 Ne dxz 14 0.678025 1 Ne dyz + 11 -0.511982 1 Ne dxy 10 -0.220186 1 Ne dxx + 15 0.173748 1 Ne dzz + Vector 13 Occ=0.000000D+00 E= 2.644805D+00 - MO Center= 8.5D-18, -7.6D-17, -8.9D-17, r^2= 4.1D-01 + MO Center= 5.4D-17, -4.5D-17, 1.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.278098 1 Ne dyz 11 -0.550211 1 Ne dxy - 12 0.525690 1 Ne dxz 13 -0.508431 1 Ne dyy - 15 0.308706 1 Ne dzz 10 0.199725 1 Ne dxx - + 11 0.978085 1 Ne dxy 15 0.766573 1 Ne dzz + 13 -0.454267 1 Ne dyy 14 -0.419126 1 Ne dyz + 10 -0.312306 1 Ne dxx 12 0.290907 1 Ne dxz + Vector 14 Occ=0.000000D+00 E= 2.644805D+00 - MO Center= 2.2D-17, 1.3D-16, -4.5D-18, r^2= 4.1D-01 + MO Center= 3.5D-17, 4.1D-17, 1.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.826550 1 Ne dyy 14 0.750866 1 Ne dyz - 15 -0.605557 1 Ne dzz 12 0.447831 1 Ne dxz - 10 -0.220994 1 Ne dxx 11 -0.195453 1 Ne dxy - + 11 0.961058 1 Ne dxy 12 0.806957 1 Ne dxz + 15 -0.609238 1 Ne dzz 14 -0.556223 1 Ne dyz + 13 0.328551 1 Ne dyy 10 0.280688 1 Ne dxx + Vector 15 Occ=0.000000D+00 E= 4.778551D+00 - MO Center= -1.9D-17, -1.3D-17, -1.4D-18, r^2= 5.6D-01 + MO Center= -2.5D-17, 1.1D-17, -1.8D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.652114 1 Ne s 10 -1.416747 1 Ne dxx 13 -1.416747 1 Ne dyy 15 -1.416747 1 Ne dzz 1 -0.439533 1 Ne s 2 0.391027 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.15E-4 2.16E-4 2.17E-4 4.35E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 3.00E-2 3.20E-2 3.30E-2 3.40E-2 3.40E-2 3.40E-2 6.79E-3 0.0 0.0 0.0 +dft:xcrho 30 42 50 4.00E-3 5.25E-3 6.00E-3 4.93E-3 5.10E-3 5.30E-3 1.06E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 6.00E-3 7.25E-3 9.00E-3 6.20E-3 6.43E-3 6.71E-3 1.34E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 4.00E-3 4.50E-3 6.00E-3 5.79E-3 6.10E-3 6.43E-3 1.29E-4 0.0 0.0 0.0 +dft:excf 30 42 50 0.0 1.50E-3 3.00E-3 1.48E-3 1.53E-3 1.57E-3 3.15E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 2.86E-4 2.87E-4 2.88E-4 4.80E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.55E-5 3.69E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 4.63E-4 4.63E-4 4.64E-4 9.27E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.69E-3 1.69E-3 1.69E-3 3.38E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 3.10E-2 3.30E-2 3.40E-2 3.44E-2 3.44E-2 3.44E-2 6.88E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.02E-3 1.05E-3 1.07E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 4.00E-3 3.96E-3 4.00E-3 4.01E-3 4.01E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.60E-2 5.82E-2 6.00E-2 6.20E-2 6.20E-2 6.20E-2 6.20E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.10E-2 6.47E-2 6.70E-2 7.03E-2 7.04E-2 7.04E-2 7.04E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 1.24D-04s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F T T F 0.000000 1.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4844,12 +6796,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -4861,7 +6812,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4876,7 +6827,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4885,17 +6836,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -4904,168 +6850,276 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 1.4 + Time prior to 1st pass: 1.4 - Time after variat. SCF: 4.4 - Time prior to 1st pass: 4.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.0750335778 -1.28D+02 1.19D-02 1.57D-01 4.5 - d= 0,ls=0.0,diis 2 -128.0746306645 4.03D-04 8.86D-03 5.10D-02 4.5 - d= 0,ls=0.0,diis 3 -128.0769562593 -2.33D-03 3.33D-03 1.76D-02 4.6 - d= 0,ls=0.0,diis 4 -128.0782237622 -1.27D-03 1.47D-05 3.79D-07 4.7 - d= 0,ls=0.0,diis 5 -128.0782237886 -2.64D-08 1.50D-07 3.14D-11 4.7 + d= 0,ls=0.0,diis 1 -128.0750335773 -1.28D+02 1.19D-02 1.57D-01 1.4 + d= 0,ls=0.0,diis 2 -128.0746306640 4.03D-04 8.86D-03 5.10D-02 1.4 + d= 0,ls=0.0,diis 3 -128.0769562591 -2.33D-03 3.33D-03 1.76D-02 1.4 + d= 0,ls=0.0,diis 4 -128.0782237620 -1.27D-03 1.47D-05 3.79D-07 1.4 + d= 0,ls=0.0,diis 5 -128.0782237884 -2.64D-08 1.50D-07 3.14D-11 1.4 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.078223788621 - One electron energy = -182.169779661261 - Coulomb energy = 65.668380878162 - Exchange-Corr. energy = -11.576825005521 + Total DFT energy = -128.078223788427 + One electron energy = -182.169779660544 + Coulomb energy = 65.668380877533 + Exchange-Corr. energy = -11.576825005416 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999356907 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.037661D+01 - MO Center= 3.2D-18, -3.3D-18, 4.8D-21, r^2= 9.5D-03 + MO Center= -5.7D-18, -5.4D-18, -3.0D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.998569 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.269118D+00 - MO Center= -5.7D-18, -3.5D-18, 6.4D-18, r^2= 2.8D-01 + MO Center= 7.8D-18, 8.1D-17, 7.3D-17, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.562113 1 Ne s 3 0.531894 1 Ne s 1 -0.260030 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-4.358560D-01 - MO Center= 4.8D-17, 1.1D-16, 1.0D-16, r^2= 3.6D-01 + MO Center= 1.8D-17, -3.1D-17, 9.5D-18, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.631203 1 Ne pz 4 0.419265 1 Ne px - 9 0.265609 1 Ne pz 5 0.255926 1 Ne py - 7 0.176426 1 Ne px - + 4 0.569994 1 Ne px 6 -0.560669 1 Ne pz + 7 0.239853 1 Ne px 9 -0.235929 1 Ne pz + Vector 4 Occ=2.000000D+00 E=-4.358560D-01 - MO Center= -6.7D-17, -3.2D-17, 1.1D-17, r^2= 3.6D-01 + MO Center= -1.6D-16, 2.2D-17, -1.4D-16, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.480508 1 Ne pz 5 0.463396 1 Ne py - 4 0.440539 1 Ne px 9 -0.202197 1 Ne pz - 8 0.194996 1 Ne py 7 0.185378 1 Ne px - + 6 0.568564 1 Ne pz 4 0.556087 1 Ne px + 9 0.239251 1 Ne pz 7 0.234001 1 Ne px + Vector 5 Occ=2.000000D+00 E=-4.358560D-01 - MO Center= -4.1D-18, -3.0D-18, 1.9D-17, r^2= 3.6D-01 + MO Center= -3.0D-17, -5.3D-17, -6.1D-18, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.599554 1 Ne py 4 -0.519461 1 Ne px - 8 0.252291 1 Ne py 7 -0.218589 1 Ne px - + 5 0.795011 1 Ne py 8 0.334540 1 Ne py + Vector 6 Occ=0.000000D+00 E= 8.124245D-01 - MO Center= 2.8D-16, -1.0D-16, -1.5D-15, r^2= 1.1D+00 + MO Center= 2.0D-17, 8.4D-16, 1.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.059752 1 Ne pz 6 -0.781344 1 Ne pz - 7 -0.161344 1 Ne px - + 8 1.052261 1 Ne py 5 -0.775821 1 Ne py + 9 0.209295 1 Ne pz 6 -0.154311 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 8.124245D-01 - MO Center= 2.6D-16, 5.0D-17, 1.5D-17, r^2= 1.1D+00 + MO Center= 1.5D-15, -8.5D-17, 3.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.057306 1 Ne px 4 -0.779540 1 Ne px - 9 0.154261 1 Ne pz - + 7 1.048142 1 Ne px 4 -0.772783 1 Ne px + 9 0.215608 1 Ne pz 6 -0.158966 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 8.124245D-01 - MO Center= 6.0D-17, -1.4D-16, 2.2D-18, r^2= 1.1D+00 + MO Center= -4.6D-17, -1.4D-17, 8.5D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.066480 1 Ne py 5 -0.786304 1 Ne py - + 9 1.031081 1 Ne pz 6 -0.760204 1 Ne pz + 7 -0.229037 1 Ne px 8 -0.194509 1 Ne py + 4 0.168866 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.086724D+00 - MO Center= -6.0D-16, 8.7D-17, 1.4D-15, r^2= 9.2D-01 + MO Center= -1.3D-15, -7.1D-16, -7.1D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.617535 1 Ne s 2 -1.481012 1 Ne s 10 -0.545072 1 Ne dxx 13 -0.545072 1 Ne dyy 15 -0.545072 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.646694D+00 - MO Center= -9.0D-17, 1.1D-16, -6.3D-18, r^2= 4.1D-01 + MO Center= -1.1D-16, 3.7D-17, -8.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.276119 1 Ne dxy 14 1.072701 1 Ne dyz - 12 0.422098 1 Ne dxz - + 11 1.242554 1 Ne dxy 12 -0.639422 1 Ne dxz + 14 0.630386 1 Ne dyz 10 -0.450242 1 Ne dxx + 13 0.327172 1 Ne dyy + Vector 11 Occ=0.000000D+00 E= 2.646694D+00 - MO Center= -6.7D-17, 4.2D-17, 1.1D-16, r^2= 4.1D-01 + MO Center= 4.0D-17, 3.7D-17, 6.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.151490 1 Ne dxz 14 -1.062665 1 Ne dyz - 11 0.415522 1 Ne dxy 13 0.328103 1 Ne dyy - 15 -0.274958 1 Ne dzz - + 14 1.329956 1 Ne dyz 12 0.572397 1 Ne dxz + 13 -0.493945 1 Ne dyy 10 0.433112 1 Ne dxx + 11 0.181775 1 Ne dxy + Vector 12 Occ=0.000000D+00 E= 2.646694D+00 - MO Center= -7.8D-17, -3.8D-17, -5.6D-20, r^2= 4.1D-01 + MO Center= -1.6D-17, 4.1D-17, 6.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.198081 1 Ne dxz 11 -0.883579 1 Ne dxy - 14 0.680754 1 Ne dyz 15 0.325335 1 Ne dzz - 13 -0.189761 1 Ne dyy - + 11 0.756026 1 Ne dxy 10 0.718297 1 Ne dxx + 12 -0.697963 1 Ne dxz 14 -0.591613 1 Ne dyz + 13 -0.463330 1 Ne dyy 15 -0.254967 1 Ne dzz + Vector 13 Occ=0.000000D+00 E= 2.646694D+00 - MO Center= -1.1D-16, -4.1D-17, -1.6D-17, r^2= 4.1D-01 + MO Center= 7.5D-17, -5.2D-17, -8.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.909576 1 Ne dyy 10 -0.669464 1 Ne dxx - 11 -0.398390 1 Ne dxy 14 0.351602 1 Ne dyz - 15 -0.240112 1 Ne dzz 12 -0.226570 1 Ne dxz - + 12 1.329429 1 Ne dxz 11 0.902656 1 Ne dxy + 14 -0.549665 1 Ne dyz 13 0.172093 1 Ne dyy + 15 -0.167978 1 Ne dzz + Vector 14 Occ=0.000000D+00 E= 2.646694D+00 - MO Center= -3.8D-17, 3.4D-17, 1.8D-17, r^2= 4.1D-01 + MO Center= 3.7D-17, -1.5D-17, 2.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.865861 1 Ne dzz 10 -0.728414 1 Ne dxx - 11 0.509348 1 Ne dxy 14 -0.364700 1 Ne dyz - + 15 0.942299 1 Ne dzz 13 -0.636149 1 Ne dyy + 14 -0.426255 1 Ne dyz 10 -0.306150 1 Ne dxx + 11 0.191456 1 Ne dxy + Vector 15 Occ=0.000000D+00 E= 4.791945D+00 - MO Center= -8.3D-18, -1.7D-17, 2.5D-17, r^2= 5.6D-01 + MO Center= -3.0D-17, 1.6D-17, -2.4D-18, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.653541 1 Ne s 10 -1.416860 1 Ne dxx 13 -1.416860 1 Ne dyy 15 -1.416860 1 Ne dzz 1 -0.440787 1 Ne s 2 0.391662 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.15E-4 2.18E-4 2.19E-4 4.39E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.89E-2 1.89E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 3.00E-2 3.15E-2 3.30E-2 3.46E-2 3.46E-2 3.46E-2 6.93E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 2.00E-3 3.75E-3 5.00E-3 4.97E-3 5.08E-3 5.29E-3 1.06E-4 0.0 0.0 0.0 +dft:tabcd 35 42 50 5.00E-3 7.25E-3 1.00E-2 6.23E-3 6.54E-3 6.90E-3 1.38E-4 0.0 0.0 0.0 +dft:ebf 35 42 50 6.00E-3 7.75E-3 1.10E-2 5.84E-3 6.10E-3 6.54E-3 1.31E-4 0.0 0.0 0.0 +dft:excf 35 42 50 1.00E-3 1.50E-3 3.00E-3 1.60E-3 1.67E-3 1.76E-3 3.52E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 2.87E-4 2.87E-4 2.88E-4 4.79E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.81E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 4.71E-4 4.72E-4 4.73E-4 9.46E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.68E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 3.00E-2 3.15E-2 3.30E-2 3.51E-2 3.51E-2 3.51E-2 7.01E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 0.0 0.0 9.92E-4 1.02E-3 1.04E-3 2.53E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 3.00E-3 4.00E-3 3.93E-3 3.96E-3 3.98E-3 3.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.70E-2 5.87E-2 6.10E-2 6.27E-2 6.27E-2 6.27E-2 6.27E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.20E-2 6.55E-2 6.90E-2 7.11E-2 7.11E-2 7.11E-2 7.11E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 1.24D-04s - Task times cpu: 0.4s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F T T F 0.000000 1.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5083,12 +7137,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA11 gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -5100,7 +7153,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5115,7 +7168,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5124,17 +7177,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA11 Exchange (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -5143,169 +7191,274 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 1.5 + Time prior to 1st pass: 1.5 - Time after variat. SCF: 4.8 - Time prior to 1st pass: 4.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -127.9779116955 -1.28D+02 1.10D-02 2.50D-01 4.8 - d= 0,ls=0.0,diis 2 -127.9777411154 1.71D-04 1.02D-02 5.29D-02 4.9 - d= 0,ls=0.0,diis 3 -127.9785960803 -8.55D-04 4.89D-03 4.00D-02 5.0 - d= 0,ls=0.0,diis 4 -127.9813858116 -2.79D-03 7.75D-05 2.30D-05 5.0 - d= 0,ls=0.0,diis 5 -127.9813872823 -1.47D-06 6.74D-05 4.78D-06 5.2 - d= 0,ls=0.0,diis 6 -127.9813876700 -3.88D-07 1.77D-06 3.27D-09 5.3 + d= 0,ls=0.0,diis 1 -127.9779116919 -1.28D+02 1.10D-02 2.50D-01 1.5 + d= 0,ls=0.0,diis 2 -127.9777411123 1.71D-04 1.02D-02 5.29D-02 1.5 + d= 0,ls=0.0,diis 3 -127.9785960799 -8.55D-04 4.89D-03 4.00D-02 1.5 + d= 0,ls=0.0,diis 4 -127.9813858114 -2.79D-03 7.75D-05 2.30D-05 1.5 + d= 0,ls=0.0,diis 5 -127.9813872821 -1.47D-06 6.74D-05 4.78D-06 1.5 + d= 0,ls=0.0,diis 6 -127.9813876698 -3.88D-07 1.77D-06 3.27D-09 1.5 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -127.981387669956 - One electron energy = -182.214539192555 - Coulomb energy = 65.716754727544 - Exchange-Corr. energy = -11.483603204944 + Total DFT energy = -127.981387669762 + One electron energy = -182.214539192653 + Coulomb energy = 65.716754727843 + Exchange-Corr. energy = -11.483603204952 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999365078 - Total iterative time = 0.5s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.037619D+01 - MO Center= -2.8D-18, 8.8D-19, -2.8D-18, r^2= 9.6D-03 + MO Center= 2.3D-18, 3.8D-18, 1.2D-18, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997842 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.259437D+00 - MO Center= -1.4D-17, 3.2D-18, 3.7D-18, r^2= 2.8D-01 + MO Center= -4.5D-17, -9.6D-17, -2.3D-17, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.560186 1 Ne s 3 0.530104 1 Ne s 1 -0.260178 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-4.489026D-01 - MO Center= 1.2D-17, -3.1D-18, 9.4D-17, r^2= 3.6D-01 + MO Center= -8.2D-17, -4.2D-17, -2.1D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.738004 1 Ne pz 4 -0.311231 1 Ne px - 9 0.307955 1 Ne pz - + 6 0.779084 1 Ne pz 9 0.325097 1 Ne pz + 5 -0.186549 1 Ne py + Vector 4 Occ=2.000000D+00 E=-4.489026D-01 - MO Center= 3.9D-17, 2.9D-17, 2.5D-17, r^2= 3.6D-01 + MO Center= 7.5D-17, -3.3D-18, 2.9D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.709793 1 Ne px 6 0.306985 1 Ne pz - 7 0.296184 1 Ne px 5 0.210214 1 Ne py - + 4 0.770302 1 Ne px 7 0.321433 1 Ne px + 5 0.218862 1 Ne py + Vector 5 Occ=2.000000D+00 E=-4.489026D-01 - MO Center= -1.9D-17, 2.9D-17, 8.9D-18, r^2= 3.6D-01 + MO Center= -3.4D-17, 6.1D-17, 6.9D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.772867 1 Ne py 8 0.322503 1 Ne py - 4 -0.203875 1 Ne px - + 5 0.748020 1 Ne py 8 0.312135 1 Ne py + 4 -0.220015 1 Ne px 6 0.185188 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 7.759529D-01 - MO Center= 1.6D-16, -1.3D-16, -7.5D-16, r^2= 1.1D+00 + MO Center= 4.0D-17, -7.9D-16, -1.3D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.044194 1 Ne pz 6 -0.767834 1 Ne pz - 7 -0.219180 1 Ne px 4 0.161171 1 Ne px - + 8 1.062818 1 Ne py 5 -0.781528 1 Ne py + Vector 7 Occ=0.000000D+00 E= 7.759529D-01 - MO Center= -4.7D-16, -9.0D-16, -3.8D-17, r^2= 1.1D+00 + MO Center= 1.8D-16, 1.7D-17, -4.7D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.943566 1 Ne py 5 -0.693838 1 Ne py - 7 0.514277 1 Ne px 4 -0.378167 1 Ne px - + 7 1.030628 1 Ne px 4 -0.757858 1 Ne px + 9 -0.275052 1 Ne pz 6 0.202256 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 7.759529D-01 - MO Center= -3.5D-16, 2.1D-16, -1.1D-16, r^2= 1.1D+00 + MO Center= -8.8D-17, 3.4D-17, -5.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.917792 1 Ne px 4 -0.674885 1 Ne px - 8 -0.498062 1 Ne py 5 0.366243 1 Ne py - 9 0.253881 1 Ne pz 6 -0.186688 1 Ne pz - + 9 1.031661 1 Ne pz 6 -0.758617 1 Ne pz + 7 0.286834 1 Ne px 4 -0.210919 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.123249D+00 - MO Center= 6.0D-16, 6.8D-16, 7.7D-16, r^2= 9.1D-01 + MO Center= -9.8D-17, 7.0D-16, 6.9D-16, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.589551 1 Ne s 2 -1.485476 1 Ne s 10 -0.530432 1 Ne dxx 13 -0.530432 1 Ne dyy 15 -0.530432 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.639959D+00 - MO Center= -4.4D-17, 9.2D-17, 5.9D-17, r^2= 4.1D-01 + MO Center= -5.8D-17, -1.3D-16, 4.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.457090 1 Ne dyz 12 -0.829681 1 Ne dxz - 13 0.224441 1 Ne dyy 10 -0.202271 1 Ne dxx - + 13 -0.827572 1 Ne dyy 10 0.766518 1 Ne dxx + 11 -0.554239 1 Ne dxy 14 0.369740 1 Ne dyz + Vector 11 Occ=0.000000D+00 E= 2.639959D+00 - MO Center= 6.3D-17, 3.9D-18, 8.5D-17, r^2= 4.1D-01 + MO Center= -2.4D-16, -2.1D-17, 9.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.056307 1 Ne dxz 14 0.801901 1 Ne dyz - 11 0.764116 1 Ne dxy 13 -0.441131 1 Ne dyy - 10 0.356127 1 Ne dxx - + 12 1.425468 1 Ne dxz 11 -0.661385 1 Ne dxy + 15 -0.359018 1 Ne dzz 13 0.328639 1 Ne dyy + 14 0.234456 1 Ne dyz + Vector 12 Occ=0.000000D+00 E= 2.639959D+00 - MO Center= 2.6D-17, 2.3D-18, 7.9D-17, r^2= 4.1D-01 + MO Center= 3.3D-17, -1.7D-16, 9.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.900332 1 Ne dxx 12 -0.727712 1 Ne dxz - 15 -0.537058 1 Ne dzz 13 -0.363274 1 Ne dyy - + 14 1.611565 1 Ne dyz 11 0.544860 1 Ne dxy + 12 -0.150366 1 Ne dxz 13 0.150215 1 Ne dyy + Vector 13 Occ=0.000000D+00 E= 2.639959D+00 - MO Center= -5.6D-17, -5.3D-18, 1.4D-16, r^2= 4.1D-01 + MO Center= -2.8D-18, -7.7D-17, 2.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.813458 1 Ne dzz 13 -0.721487 1 Ne dyy - 12 -0.713494 1 Ne dxz 11 0.265411 1 Ne dxy - 14 -0.197611 1 Ne dyz - + 15 0.915443 1 Ne dzz 12 0.615748 1 Ne dxz + 10 -0.550686 1 Ne dxx 13 -0.364757 1 Ne dyy + 14 0.268220 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.639959D+00 - MO Center= -1.9D-16, -9.0D-18, 7.3D-17, r^2= 4.1D-01 + MO Center= 1.9D-17, -5.4D-17, -3.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.528595 1 Ne dxy 14 -0.436431 1 Ne dyz - 12 -0.396492 1 Ne dxz 13 0.320185 1 Ne dyy - 15 -0.205274 1 Ne dzz - + 11 1.399387 1 Ne dxy 12 0.749986 1 Ne dxz + 14 -0.373148 1 Ne dyz 10 0.328810 1 Ne dxx + 13 -0.226956 1 Ne dyy + Vector 15 Occ=0.000000D+00 E= 4.783227D+00 - MO Center= 6.7D-18, -1.5D-17, 4.3D-17, r^2= 5.7D-01 + MO Center= -9.7D-18, 1.6D-17, 1.5D-17, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.681215 1 Ne s 10 -1.422405 1 Ne dxx 13 -1.422405 1 Ne dyy 15 -1.422405 1 Ne dzz 1 -0.442221 1 Ne s 2 0.377223 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.60E-4 2.63E-4 2.65E-4 4.41E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.89E-2 1.89E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 3.60E-2 3.87E-2 4.10E-2 4.11E-2 4.12E-2 4.12E-2 6.86E-3 0.0 0.0 0.0 +dft:xcrho 42 51 60 4.00E-3 6.00E-3 8.00E-3 5.88E-3 6.10E-3 6.35E-3 1.06E-4 0.0 0.0 0.0 +dft:tabcd 42 51 60 5.00E-3 6.00E-3 8.00E-3 7.45E-3 7.71E-3 8.08E-3 1.35E-4 0.0 0.0 0.0 +dft:ebf 42 51 60 7.00E-3 8.25E-3 1.10E-2 6.98E-3 7.27E-3 7.80E-3 1.30E-4 0.0 0.0 0.0 +dft:excf 42 51 60 1.00E-3 2.50E-3 4.00E-3 1.92E-3 2.01E-3 2.10E-3 3.50E-5 0.0 0.0 0.0 +dft:diag 7 7 7 0.0 0.0 0.0 3.36E-4 3.37E-4 3.38E-4 4.83E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.15E-5 4.35E-5 4.55E-5 7.59E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 1.00E-3 1.00E-3 1.00E-3 5.82E-4 5.83E-4 5.85E-4 9.74E-5 0.0 0.0 0.0 +dft:diis 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.00E-3 2.00E-3 2.00E-3 3.34E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 3.60E-2 3.87E-2 4.10E-2 4.17E-2 4.17E-2 4.17E-2 6.95E-3 0.0 0.0 0.0 +dft:dgemm 49 49 49 2.00E-3 2.00E-3 2.00E-3 1.21E-3 1.25E-3 1.27E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 2.00E-3 3.00E-3 3.85E-3 3.89E-3 3.90E-3 3.90E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.20E-2 6.45E-2 6.80E-2 7.00E-2 7.00E-2 7.00E-2 7.00E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.80E-2 7.20E-2 7.60E-2 7.84E-2 7.84E-2 7.84E-2 7.84E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.00D+02 + with a timing overhead of 1.50D-04s - Task times cpu: 0.6s wall: 0.6s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.401500 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F T T F 0.000000 1.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5323,12 +7476,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.402 + SOGGA11-X gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -5340,7 +7493,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5355,7 +7508,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5364,18 +7517,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.40150000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X Exchange (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -5384,165 +7531,277 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 1.5 + Time prior to 1st pass: 1.5 - Time after variat. SCF: 5.3 - Time prior to 1st pass: 5.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.0636696805 -1.28D+02 9.09D-03 9.42D-02 5.4 - d= 0,ls=0.0,diis 2 -128.0644106274 -7.41D-04 5.22D-03 2.21D-02 5.5 - d= 0,ls=0.0,diis 3 -128.0656793297 -1.27D-03 1.60D-03 4.11D-03 5.5 - d= 0,ls=0.0,diis 4 -128.0659718797 -2.93D-04 3.17D-06 6.59D-09 5.6 - d= 0,ls=0.0,diis 5 -128.0659718803 -5.78D-10 2.60D-07 8.40D-11 5.7 + d= 0,ls=0.0,diis 1 -128.0636696803 -1.28D+02 9.09D-03 9.42D-02 1.5 + d= 0,ls=0.0,diis 2 -128.0644106272 -7.41D-04 5.22D-03 2.21D-02 1.5 + d= 0,ls=0.0,diis 3 -128.0656793295 -1.27D-03 1.60D-03 4.11D-03 1.5 + d= 0,ls=0.0,diis 4 -128.0659718796 -2.93D-04 3.17D-06 6.59D-09 1.6 + d= 0,ls=0.0,diis 5 -128.0659718801 -5.78D-10 2.60D-07 8.40D-11 1.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.065971880292 + Total DFT energy = -128.065971880129 One electron energy = -182.211666877746 - Coulomb energy = 65.718360534161 - Exchange-Corr. energy = -11.572665536707 + Coulomb energy = 65.718360534350 + Exchange-Corr. energy = -11.572665536733 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999357653 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.131329D+01 - MO Center= -3.1D-18, 5.3D-18, -7.8D-19, r^2= 9.5D-03 + MO Center= -2.2D-18, -6.7D-18, 8.8D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.998979 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.536297D+00 - MO Center= 5.7D-17, 3.2D-17, 8.2D-17, r^2= 2.7D-01 + MO Center= -8.9D-17, 1.1D-16, -7.9D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.567411 1 Ne s 3 0.523999 1 Ne s 1 -0.260046 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-6.125387D-01 - MO Center= -1.1D-16, -7.3D-17, 1.2D-17, r^2= 3.6D-01 + MO Center= -3.2D-17, -3.4D-18, 7.7D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.712488 1 Ne px 5 0.357672 1 Ne py - 7 0.299599 1 Ne px 8 0.150400 1 Ne py - + 6 0.779166 1 Ne pz 9 0.327636 1 Ne pz + 4 -0.169902 1 Ne px + Vector 4 Occ=2.000000D+00 E=-6.125387D-01 - MO Center= -1.8D-17, -1.7D-17, -1.2D-16, r^2= 3.6D-01 + MO Center= 6.4D-17, 2.6D-17, 1.1D-18, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.796900 1 Ne pz 9 0.335094 1 Ne pz - + 4 0.731803 1 Ne px 7 0.307721 1 Ne px + 5 0.267515 1 Ne py 6 0.181152 1 Ne pz + Vector 5 Occ=2.000000D+00 E=-6.125387D-01 - MO Center= -2.6D-17, 2.8D-17, -2.5D-18, r^2= 3.6D-01 + MO Center= 4.4D-17, -1.4D-16, -3.3D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.715474 1 Ne py 4 -0.357063 1 Ne px - 8 0.300854 1 Ne py 7 -0.150144 1 Ne px - + 5 0.751267 1 Ne py 8 0.315905 1 Ne py + 4 -0.274797 1 Ne px + Vector 6 Occ=0.000000D+00 E= 8.800475D-01 - MO Center= 2.2D-16, -3.1D-16, -2.0D-16, r^2= 1.1D+00 + MO Center= 3.5D-16, -1.4D-16, -2.6D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.877883 1 Ne py 5 -0.647106 1 Ne py - 7 -0.474735 1 Ne px 9 0.396852 1 Ne pz - 4 0.349937 1 Ne px 6 -0.292528 1 Ne pz - + 7 0.781657 1 Ne px 9 -0.637434 1 Ne pz + 4 -0.576176 1 Ne px 6 0.469866 1 Ne pz + 8 -0.369097 1 Ne py 5 0.272069 1 Ne py + Vector 7 Occ=0.000000D+00 E= 8.800475D-01 - MO Center= -1.5D-16, -2.8D-16, 4.8D-16, r^2= 1.1D+00 + MO Center= 1.7D-16, 5.0D-16, -1.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.849819 1 Ne pz 6 -0.626420 1 Ne pz - 8 -0.565127 1 Ne py 5 0.416567 1 Ne py - 7 -0.334636 1 Ne px 4 0.246667 1 Ne px - + 8 1.007201 1 Ne py 5 -0.742429 1 Ne py + 7 0.321611 1 Ne px 4 -0.237066 1 Ne px + 9 -0.188829 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 8.800475D-01 - MO Center= 1.9D-15, 5.2D-16, 1.1D-15, r^2= 1.1D+00 + MO Center= -3.4D-16, -7.8D-18, -4.7D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.903432 1 Ne px 4 -0.665939 1 Ne px - 9 0.523315 1 Ne pz 6 -0.385747 1 Ne pz - 8 0.251983 1 Ne py 5 -0.185742 1 Ne py - + 9 0.843543 1 Ne pz 7 0.662662 1 Ne px + 6 -0.621793 1 Ne pz 4 -0.488462 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.154670D+00 - MO Center= -1.8D-15, 9.9D-17, -1.4D-15, r^2= 9.4D-01 + MO Center= -1.6D-16, -3.7D-16, 8.6D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.664478 1 Ne s 2 -1.472131 1 Ne s 10 -0.569284 1 Ne dxx 13 -0.569284 1 Ne dyy 15 -0.569284 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.803166D+00 - MO Center= -7.5D-17, 3.3D-18, 3.4D-17, r^2= 4.1D-01 + MO Center= -5.2D-17, -7.9D-18, -1.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.938008 1 Ne dxx 15 -0.766135 1 Ne dzz - 13 -0.171873 1 Ne dyy - + 12 0.807455 1 Ne dxz 10 0.675053 1 Ne dxx + 11 -0.646735 1 Ne dxy 13 -0.649537 1 Ne dyy + 14 0.416245 1 Ne dyz + Vector 11 Occ=0.000000D+00 E= 2.803166D+00 - MO Center= -2.3D-17, 5.1D-17, 1.1D-16, r^2= 4.1D-01 + MO Center= 6.8D-17, 1.2D-17, -2.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.513622 1 Ne dyz 12 -0.837095 1 Ne dxz - + 11 1.034523 1 Ne dxy 14 0.980056 1 Ne dyz + 12 -0.696544 1 Ne dxz 13 -0.400057 1 Ne dyy + 10 0.231426 1 Ne dxx 15 0.168630 1 Ne dzz + Vector 12 Occ=0.000000D+00 E= 2.803166D+00 - MO Center= 1.6D-18, -7.1D-17, -1.8D-17, r^2= 4.1D-01 + MO Center= -1.0D-16, -8.6D-17, 6.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.976154 1 Ne dyy 15 -0.638811 1 Ne dzz - 10 -0.337343 1 Ne dxx 12 0.185334 1 Ne dxz - + 14 1.187850 1 Ne dyz 12 0.882088 1 Ne dxz + 13 0.456358 1 Ne dyy 10 -0.443562 1 Ne dxx + Vector 13 Occ=0.000000D+00 E= 2.803166D+00 - MO Center= -2.5D-16, -2.9D-17, -9.2D-17, r^2= 4.1D-01 + MO Center= 4.7D-17, -2.0D-17, 2.1D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.235235 1 Ne dxy 12 1.084995 1 Ne dxz - 14 0.536562 1 Ne dyz - + 15 0.903496 1 Ne dzz 12 0.550011 1 Ne dxz + 10 -0.456661 1 Ne dxx 13 -0.446835 1 Ne dyy + 14 -0.392923 1 Ne dyz 11 0.306739 1 Ne dxy + Vector 14 Occ=0.000000D+00 E= 2.803166D+00 - MO Center= 1.8D-18, 4.8D-17, 2.4D-18, r^2= 4.1D-01 + MO Center= 1.5D-16, 5.7D-17, -1.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.206750 1 Ne dxy 12 -1.041820 1 Ne dxz - 14 -0.641791 1 Ne dyz - + 11 1.190303 1 Ne dxy 12 0.884450 1 Ne dxz + 14 -0.548502 1 Ne dyz 15 -0.392994 1 Ne dzz + 10 0.292333 1 Ne dxx + Vector 15 Occ=0.000000D+00 E= 4.990484D+00 - MO Center= -2.1D-17, 8.7D-18, 1.7D-17, r^2= 5.5D-01 + MO Center= -1.8D-17, 2.7D-17, 2.5D-17, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.607998 1 Ne s 10 -1.407304 1 Ne dxx 13 -1.407304 1 Ne dyy 15 -1.407304 1 Ne dzz 1 -0.439918 1 Ne s 2 0.416723 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.16E-4 2.17E-4 2.18E-4 4.36E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 3.30E-2 3.37E-2 3.40E-2 3.78E-2 3.78E-2 3.78E-2 7.56E-3 0.0 0.0 0.0 +dft:xcrho 30 42 50 5.00E-3 5.75E-3 7.00E-3 4.94E-3 5.10E-3 5.29E-3 1.06E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 5.00E-3 6.00E-3 7.00E-3 6.16E-3 6.76E-3 7.18E-3 1.44E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 5.00E-3 5.75E-3 7.00E-3 5.77E-3 6.11E-3 6.45E-3 1.29E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.00E-3 1.25E-3 2.00E-3 1.62E-3 1.66E-3 1.71E-3 3.42E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 2.87E-4 2.88E-4 2.89E-4 4.82E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.43E-5 3.66E-5 3.84E-5 7.68E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 4.62E-4 4.63E-4 4.64E-4 9.28E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.50E-3 3.00E-3 1.68E-3 1.68E-3 1.68E-3 3.35E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 3.30E-2 3.37E-2 3.40E-2 3.82E-2 3.82E-2 3.82E-2 7.64E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 0.0 0.0 9.87E-4 1.02E-3 1.03E-3 2.52E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 3.95E-3 3.99E-3 4.00E-3 4.00E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.80E-2 6.00E-2 6.20E-2 6.59E-2 6.59E-2 6.59E-2 6.59E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.40E-2 6.72E-2 7.10E-2 7.49E-2 7.49E-2 7.49E-2 7.49E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 1.24D-04s - Task times cpu: 0.4s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F T T F 0.000000 1.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5560,12 +7819,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + RevPBE Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -5577,7 +7835,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5592,7 +7850,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5601,17 +7859,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 revPBE Exchange (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -5620,164 +7873,272 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 1.6 + Time prior to 1st pass: 1.6 - Time after variat. SCF: 5.7 - Time prior to 1st pass: 5.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.5522958933 -1.29D+02 1.03D-02 8.00D-02 5.8 - d= 0,ls=0.0,diis 2 -128.5520554914 2.40D-04 6.74D-03 3.24D-02 5.8 - d= 0,ls=0.0,diis 3 -128.5537450165 -1.69D-03 2.31D-03 8.48D-03 5.9 - d= 0,ls=0.0,diis 4 -128.5543551021 -6.10D-04 8.68D-06 1.26D-07 5.9 - d= 0,ls=0.0,diis 5 -128.5543551110 -8.92D-09 9.16D-09 7.79D-14 6.0 + d= 0,ls=0.0,diis 1 -128.5522958926 -1.29D+02 1.03D-02 8.00D-02 1.6 + d= 0,ls=0.0,diis 2 -128.5520554907 2.40D-04 6.74D-03 3.24D-02 1.6 + d= 0,ls=0.0,diis 3 -128.5537450163 -1.69D-03 2.31D-03 8.48D-03 1.6 + d= 0,ls=0.0,diis 4 -128.5543551019 -6.10D-04 8.68D-06 1.26D-07 1.6 + d= 0,ls=0.0,diis 5 -128.5543551108 -8.92D-09 9.17D-09 7.80D-14 1.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.554355111015 - One electron energy = -182.245771218811 - Coulomb energy = 65.757791062125 - Exchange-Corr. energy = -12.066374954329 + Total DFT energy = -128.554355110821 + One electron energy = -182.245771217934 + Coulomb energy = 65.757791061312 + Exchange-Corr. energy = -12.066374954199 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999361689 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.049074D+01 - MO Center= 1.8D-18, -3.0D-18, 1.0D-18, r^2= 9.5D-03 + MO Center= 2.7D-18, 6.4D-18, -2.1D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999290 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.280832D+00 - MO Center= -7.7D-17, 5.9D-17, 3.2D-17, r^2= 2.7D-01 + MO Center= 5.9D-17, -5.3D-17, 1.0D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.566494 1 Ne s 3 0.528850 1 Ne s 1 -0.259744 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-4.394718D-01 - MO Center= 1.1D-16, -2.3D-17, 7.2D-18, r^2= 3.6D-01 + MO Center= 1.2D-17, -3.4D-17, -3.0D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.776081 1 Ne px 7 0.324984 1 Ne px - 5 -0.175732 1 Ne py - + 6 0.790739 1 Ne pz 9 0.331121 1 Ne pz + Vector 4 Occ=2.000000D+00 E=-4.394718D-01 - MO Center= 7.4D-18, -4.3D-18, -1.2D-17, r^2= 3.6D-01 + MO Center= -2.5D-17, 2.3D-17, 7.4D-18, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.780711 1 Ne py 8 0.326923 1 Ne py - 4 0.171183 1 Ne px - + 4 0.752023 1 Ne px 7 0.314909 1 Ne px + 5 -0.265351 1 Ne py + Vector 5 Occ=2.000000D+00 E=-4.394718D-01 - MO Center= 2.0D-17, 1.6D-17, -1.0D-16, r^2= 3.6D-01 + MO Center= -3.2D-17, 1.1D-17, -5.9D-18, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.794243 1 Ne pz 9 0.332589 1 Ne pz - + 5 0.745620 1 Ne py 8 0.312228 1 Ne py + 4 0.273027 1 Ne px + Vector 6 Occ=0.000000D+00 E= 8.104588D-01 - MO Center= -1.9D-16, -5.7D-16, -2.2D-16, r^2= 1.1D+00 + MO Center= -4.3D-17, -1.6D-17, 5.2D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.008376 1 Ne py 5 -0.742318 1 Ne py - 9 0.298445 1 Ne pz 6 -0.219701 1 Ne pz - 7 0.219929 1 Ne px 4 -0.161901 1 Ne px - + 8 0.763310 1 Ne py 7 0.752595 1 Ne px + 5 -0.561912 1 Ne py 4 -0.554024 1 Ne px + Vector 7 Occ=0.000000D+00 E= 8.104588D-01 - MO Center= -7.4D-16, 1.5D-16, 1.1D-16, r^2= 1.1D+00 + MO Center= -2.9D-16, 2.6D-16, -1.1D-19, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.041056 1 Ne px 4 -0.766375 1 Ne px - 9 -0.207403 1 Ne pz 8 -0.165672 1 Ne py - 6 0.152680 1 Ne pz - + 7 0.766232 1 Ne px 8 -0.752382 1 Ne py + 4 -0.564063 1 Ne px 5 0.553867 1 Ne py + Vector 8 Occ=0.000000D+00 E= 8.104588D-01 - MO Center= 1.3D-16, -2.4D-16, 7.0D-16, r^2= 1.1D+00 + MO Center= -8.2D-18, -1.1D-16, 1.3D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.011027 1 Ne pz 6 -0.744269 1 Ne pz - 8 -0.331649 1 Ne py 5 0.244144 1 Ne py - + 9 1.071435 1 Ne pz 6 -0.788738 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.084813D+00 - MO Center= 7.7D-16, 6.4D-16, -7.5D-16, r^2= 9.2D-01 + MO Center= 2.8D-16, -1.5D-16, -1.2D-15, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.616957 1 Ne s 2 -1.479843 1 Ne s 10 -0.544030 1 Ne dxx 13 -0.544030 1 Ne dyy 15 -0.544030 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.643998D+00 - MO Center= 4.7D-17, -3.5D-17, 8.0D-17, r^2= 4.1D-01 + MO Center= 4.0D-18, -3.2D-17, 1.1D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.915942 1 Ne dzz 10 -0.622511 1 Ne dxx - 11 0.597821 1 Ne dxy 13 -0.293431 1 Ne dyy - + 14 1.468260 1 Ne dyz 10 0.437185 1 Ne dxx + 13 -0.435715 1 Ne dyy 11 0.229160 1 Ne dxy + 12 0.172441 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.643998D+00 - MO Center= 3.6D-17, -1.6D-16, -5.3D-18, r^2= 4.1D-01 + MO Center= 7.4D-17, 9.5D-18, 8.2D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.856420 1 Ne dyy 10 0.781659 1 Ne dxx - 11 0.541411 1 Ne dxy - + 11 1.183439 1 Ne dxy 12 -1.100085 1 Ne dxz + 10 -0.317069 1 Ne dxx 14 0.266129 1 Ne dyz + 13 0.223462 1 Ne dyy + Vector 12 Occ=0.000000D+00 E= 2.643998D+00 - MO Center= -8.1D-17, -9.6D-18, -1.9D-17, r^2= 4.1D-01 + MO Center= -1.6D-16, 5.9D-17, 1.1D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.462728 1 Ne dxy 12 -0.457167 1 Ne dxz - 13 0.413781 1 Ne dyy 15 -0.379547 1 Ne dzz - + 14 0.819252 1 Ne dyz 10 -0.715074 1 Ne dxx + 13 0.675528 1 Ne dyy 12 0.521652 1 Ne dxz + 11 -0.343858 1 Ne dxy + Vector 13 Occ=0.000000D+00 E= 2.643998D+00 - MO Center= -1.4D-16, 3.4D-17, 2.3D-16, r^2= 4.1D-01 + MO Center= -5.2D-17, -6.7D-17, -6.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.636668 1 Ne dxz 11 0.445307 1 Ne dxy - 14 0.304186 1 Ne dyz - + 12 1.214914 1 Ne dxz 11 1.193143 1 Ne dxy + 14 -0.313594 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.643998D+00 - MO Center= -2.2D-17, 9.8D-17, -4.4D-17, r^2= 4.1D-01 + MO Center= -1.5D-17, 1.5D-17, -1.2D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.692956 1 Ne dyz 12 -0.332986 1 Ne dxz - + 15 0.994591 1 Ne dzz 13 -0.550743 1 Ne dyy + 10 -0.443848 1 Ne dxx + Vector 15 Occ=0.000000D+00 E= 4.780956D+00 - MO Center= -9.4D-18, 1.5D-17, 3.6D-18, r^2= 5.6D-01 + MO Center= 4.5D-17, -1.5D-17, -1.7D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.654713 1 Ne s 10 -1.417258 1 Ne dxx 13 -1.417258 1 Ne dyy 15 -1.417258 1 Ne dzz 1 -0.439329 1 Ne s 2 0.389789 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.24E-4 2.26E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 2.90E-2 3.12E-2 3.30E-2 3.37E-2 3.37E-2 3.37E-2 6.75E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 2.00E-3 3.75E-3 6.00E-3 4.97E-3 5.09E-3 5.31E-3 1.06E-4 0.0 0.0 0.0 +dft:tabcd 35 42 50 5.00E-3 5.75E-3 6.00E-3 6.23E-3 6.45E-3 6.74E-3 1.35E-4 0.0 0.0 0.0 +dft:ebf 35 42 50 5.00E-3 7.00E-3 8.00E-3 5.87E-3 6.13E-3 6.55E-3 1.31E-4 0.0 0.0 0.0 +dft:excf 35 42 50 1.00E-3 2.50E-3 5.00E-3 1.32E-3 1.36E-3 1.43E-3 2.86E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 2.85E-4 2.86E-4 2.87E-4 4.79E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.81E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 4.67E-4 4.68E-4 4.68E-4 9.37E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 1.67E-3 1.67E-3 1.67E-3 3.35E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 3.00E-2 3.22E-2 3.40E-2 3.42E-2 3.42E-2 3.42E-2 6.84E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 2.00E-3 2.50E-3 3.00E-3 1.01E-3 1.04E-3 1.06E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 2.75E-3 4.00E-3 3.83E-3 3.87E-3 3.88E-3 3.88E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.60E-2 5.75E-2 6.10E-2 6.16E-2 6.17E-2 6.17E-2 6.17E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.00E-2 6.40E-2 6.80E-2 6.99E-2 6.99E-2 6.99E-2 6.99E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 7.47D-05s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F T T F 0.000000 1.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5795,12 +8156,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + RPBE Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -5812,7 +8172,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5827,7 +8187,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5836,17 +8196,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 RPBE Exchange (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -5855,166 +8210,277 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 1.7 + Time prior to 1st pass: 1.7 - Time after variat. SCF: 6.0 - Time prior to 1st pass: 6.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.5747004844 -1.29D+02 1.02D-02 7.51D-02 6.1 - d= 0,ls=0.0,diis 2 -128.5743512003 3.49D-04 6.70D-03 3.33D-02 6.2 - d= 0,ls=0.0,diis 3 -128.5761619755 -1.81D-03 2.20D-03 7.73D-03 6.2 - d= 0,ls=0.0,diis 4 -128.5767181241 -5.56D-04 9.51D-06 1.30D-07 6.3 - d= 0,ls=0.0,diis 5 -128.5767181336 -9.53D-09 3.62D-07 2.09D-10 6.3 + d= 0,ls=0.0,diis 1 -128.5747004838 -1.29D+02 1.02D-02 7.51D-02 1.7 + d= 0,ls=0.0,diis 2 -128.5743511997 3.49D-04 6.70D-03 3.33D-02 1.7 + d= 0,ls=0.0,diis 3 -128.5761619753 -1.81D-03 2.20D-03 7.73D-03 1.7 + d= 0,ls=0.0,diis 4 -128.5767181239 -5.56D-04 9.51D-06 1.30D-07 1.7 + d= 0,ls=0.0,diis 5 -128.5767181334 -9.53D-09 3.62D-07 2.09D-10 1.7 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.576718133636 - One electron energy = -182.244066132079 - Coulomb energy = 65.756150855278 - Exchange-Corr. energy = -12.088802856835 + Total DFT energy = -128.576718133441 + One electron energy = -182.244066131333 + Coulomb energy = 65.756150854615 + Exchange-Corr. energy = -12.088802856724 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999360824 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.049591D+01 - MO Center= 5.3D-18, -3.7D-18, -1.4D-18, r^2= 9.5D-03 + MO Center= -3.6D-18, -3.7D-18, -7.7D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999355 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.281662D+00 - MO Center= -3.8D-17, 1.2D-17, -5.1D-17, r^2= 2.7D-01 + MO Center= -1.4D-17, 2.0D-17, 2.6D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.567399 1 Ne s 3 0.527313 1 Ne s 1 -0.259677 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-4.390898D-01 - MO Center= -1.4D-16, -1.6D-18, 1.2D-17, r^2= 3.6D-01 + MO Center= 7.4D-18, 4.0D-18, 2.0D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.800336 1 Ne px 7 0.335442 1 Ne px - + 5 0.620077 1 Ne py 6 -0.425241 1 Ne pz + 4 -0.274914 1 Ne px 8 0.259891 1 Ne py + 9 -0.178230 1 Ne pz + Vector 4 Occ=2.000000D+00 E=-4.390898D-01 - MO Center= -1.2D-17, -3.3D-17, 6.0D-18, r^2= 3.6D-01 + MO Center= 2.4D-17, -2.4D-17, -9.2D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.796294 1 Ne py 8 0.333747 1 Ne py - + 6 0.674806 1 Ne pz 5 0.353918 1 Ne py + 9 0.282829 1 Ne pz 4 -0.245526 1 Ne px + Vector 5 Occ=2.000000D+00 E=-4.390898D-01 - MO Center= 3.2D-18, 8.7D-19, -3.1D-17, r^2= 3.6D-01 + MO Center= 2.7D-17, -4.3D-18, 1.4D-18, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.796381 1 Ne pz 9 0.333784 1 Ne pz - + 4 0.710664 1 Ne px 5 0.362146 1 Ne py + 7 0.297858 1 Ne px 8 0.151785 1 Ne py + Vector 6 Occ=0.000000D+00 E= 8.098499D-01 - MO Center= 3.1D-17, 2.8D-16, -1.8D-17, r^2= 1.1D+00 + MO Center= 7.0D-17, 6.3D-16, 2.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.055783 1 Ne py 5 -0.777437 1 Ne py - 7 0.167095 1 Ne px - + 8 0.978620 1 Ne py 5 -0.720617 1 Ne py + 9 0.433792 1 Ne pz 6 -0.319428 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 8.098499D-01 - MO Center= 3.4D-16, 5.6D-17, 8.0D-16, r^2= 1.1D+00 + MO Center= -1.8D-18, -2.0D-17, 1.8D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.984877 1 Ne pz 6 -0.725225 1 Ne pz - 7 0.427874 1 Ne px 4 -0.315070 1 Ne px - + 7 0.754503 1 Ne px 9 0.670769 1 Ne pz + 4 -0.555587 1 Ne px 6 -0.493928 1 Ne pz + 8 -0.367286 1 Ne py 5 0.270455 1 Ne py + Vector 8 Occ=0.000000D+00 E= 8.098499D-01 - MO Center= 1.1D-15, -2.1D-16, -4.8D-16, r^2= 1.1D+00 + MO Center= -6.1D-16, -1.9D-16, 6.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.971138 1 Ne px 4 -0.715108 1 Ne px - 9 -0.415471 1 Ne pz 6 0.305936 1 Ne pz - 8 -0.195911 1 Ne py - + 7 0.759340 1 Ne px 9 -0.718330 1 Ne pz + 4 -0.559148 1 Ne px 6 0.528950 1 Ne pz + 8 0.248011 1 Ne py 5 -0.182626 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.086777D+00 - MO Center= -1.3D-15, -4.8D-17, -3.1D-16, r^2= 9.2D-01 + MO Center= 4.6D-16, -3.9D-16, -8.7D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.617239 1 Ne s 2 -1.479505 1 Ne s 10 -0.544010 1 Ne dxx 13 -0.544010 1 Ne dyy 15 -0.544010 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.644040D+00 - MO Center= -2.7D-17, -3.6D-17, -9.5D-17, r^2= 4.1D-01 + MO Center= 1.5D-16, -1.3D-16, 6.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.059973 1 Ne dyz 10 -0.706546 1 Ne dxx - 15 0.615361 1 Ne dzz 11 0.301328 1 Ne dxy - + 11 1.222659 1 Ne dxy 14 0.882312 1 Ne dyz + 12 -0.775249 1 Ne dxz 10 -0.202959 1 Ne dxx + Vector 11 Occ=0.000000D+00 E= 2.644040D+00 - MO Center= -9.0D-17, 5.6D-17, 1.1D-16, r^2= 4.1D-01 + MO Center= -1.7D-17, -3.2D-17, 1.3D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.333759 1 Ne dxz 14 -0.552922 1 Ne dyz - 15 0.497156 1 Ne dzz 13 -0.409998 1 Ne dyy - 11 0.263907 1 Ne dxy - + 14 1.388415 1 Ne dyz 12 0.852990 1 Ne dxz + 11 -0.350188 1 Ne dxy 13 -0.260280 1 Ne dyy + 10 0.198775 1 Ne dxx + Vector 12 Occ=0.000000D+00 E= 2.644040D+00 - MO Center= 1.8D-18, -2.4D-18, 1.9D-17, r^2= 4.1D-01 + MO Center= -1.8D-16, 4.5D-17, -3.2D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.748341 1 Ne dxy 14 0.722920 1 Ne dyz - 13 -0.701944 1 Ne dyy 10 0.663155 1 Ne dxx - 12 -0.222181 1 Ne dxz - + 10 0.940037 1 Ne dxx 13 -0.589292 1 Ne dyy + 12 -0.455681 1 Ne dxz 15 -0.350744 1 Ne dzz + 11 0.268397 1 Ne dxy + Vector 13 Occ=0.000000D+00 E= 2.644040D+00 - MO Center= -2.6D-17, 5.1D-17, 6.8D-17, r^2= 4.1D-01 + MO Center= -2.8D-17, -5.6D-17, -3.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.142507 1 Ne dxy 12 0.624901 1 Ne dxz - 13 0.573083 1 Ne dyy 15 -0.543198 1 Ne dzz - 14 0.235403 1 Ne dyz - + 12 1.205490 1 Ne dxz 11 1.112584 1 Ne dxy + 14 -0.430739 1 Ne dyz 15 -0.202787 1 Ne dzz + Vector 14 Occ=0.000000D+00 E= 2.644040D+00 - MO Center= 9.7D-18, 2.0D-17, 1.5D-18, r^2= 4.1D-01 + MO Center= -5.2D-18, -1.8D-17, -6.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -0.996347 1 Ne dyz 11 0.987025 1 Ne dxy - 12 -0.876323 1 Ne dxz 15 0.278566 1 Ne dzz - 10 -0.229193 1 Ne dxx - + 15 0.908763 1 Ne dzz 13 -0.747392 1 Ne dyy + 14 -0.309658 1 Ne dyz 11 0.269433 1 Ne dxy + 10 -0.161372 1 Ne dxx + Vector 15 Occ=0.000000D+00 E= 4.780334D+00 - MO Center= -1.4D-17, 1.1D-17, 2.4D-17, r^2= 5.6D-01 + MO Center= -1.1D-17, -9.6D-18, -2.4D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.654740 1 Ne s 10 -1.417266 1 Ne dxx 13 -1.417266 1 Ne dyy 15 -1.417266 1 Ne dzz 1 -0.439224 1 Ne s 2 0.389757 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.20E-4 2.21E-4 2.22E-4 4.44E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.70E-2 1.80E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 3.00E-2 3.07E-2 3.10E-2 3.39E-2 3.39E-2 3.39E-2 6.79E-3 0.0 0.0 0.0 +dft:xcrho 30 42 50 3.00E-3 4.50E-3 6.00E-3 4.98E-3 5.12E-3 5.23E-3 1.05E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 6.00E-3 7.00E-3 9.00E-3 6.24E-3 6.50E-3 6.88E-3 1.38E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 4.00E-3 6.00E-3 8.00E-3 5.83E-3 6.11E-3 6.40E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 30 42 50 0.0 1.25E-3 2.00E-3 1.68E-3 1.76E-3 1.81E-3 3.62E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 2.90E-4 2.90E-4 2.92E-4 4.86E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 9.99E-4 1.00E-3 1.00E-3 4.29E-5 4.46E-5 4.58E-5 9.16E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 4.63E-4 4.64E-4 4.65E-4 9.30E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.67E-3 1.67E-3 1.68E-3 3.35E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 3.10E-2 3.17E-2 3.20E-2 3.44E-2 3.44E-2 3.44E-2 6.88E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 0.0 0.0 9.90E-4 1.03E-3 1.04E-3 2.54E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 4.00E-3 3.94E-3 3.99E-3 4.00E-3 4.00E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.40E-2 5.72E-2 5.90E-2 6.20E-2 6.20E-2 6.20E-2 6.20E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.80E-2 6.35E-2 6.60E-2 7.03E-2 7.03E-2 7.03E-2 7.03E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 9.96D-05s - Task times cpu: 0.3s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F T T F 0.000000 1.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6032,12 +8498,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PKZB metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -6049,7 +8514,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6064,7 +8529,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6073,17 +8538,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PKZB Exchange (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -6092,168 +8552,276 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 1.7 + Time prior to 1st pass: 1.7 - Time after variat. SCF: 6.4 - Time prior to 1st pass: 6.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.3647809187 -1.28D+02 1.02D-02 7.24D-02 6.5 - d= 0,ls=0.0,diis 2 -128.3642219054 5.59D-04 6.63D-03 3.87D-02 6.5 - d= 0,ls=0.0,diis 3 -128.3665853823 -2.36D-03 1.81D-03 5.22D-03 6.6 - d= 0,ls=0.0,diis 4 -128.3669605379 -3.75D-04 8.98D-06 1.12D-07 6.7 - d= 0,ls=0.0,diis 5 -128.3669605462 -8.31D-09 4.80D-07 3.67D-10 6.7 + d= 0,ls=0.0,diis 1 -128.3647809181 -1.28D+02 1.02D-02 7.24D-02 1.7 + d= 0,ls=0.0,diis 2 -128.3642219048 5.59D-04 6.63D-03 3.87D-02 1.7 + d= 0,ls=0.0,diis 3 -128.3665853821 -2.36D-03 1.81D-03 5.22D-03 1.7 + d= 0,ls=0.0,diis 4 -128.3669605377 -3.75D-04 8.98D-06 1.12D-07 1.8 + d= 0,ls=0.0,diis 5 -128.3669605461 -8.31D-09 4.80D-07 3.67D-10 1.8 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.366960546249 - One electron energy = -182.204273893273 - Coulomb energy = 65.710826128328 - Exchange-Corr. energy = -11.873512781304 + Total DFT energy = -128.366960546055 + One electron energy = -182.204273892774 + Coulomb energy = 65.710826127948 + Exchange-Corr. energy = -11.873512781229 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999356331 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.046577D+01 - MO Center= -1.4D-18, 2.2D-19, -2.4D-19, r^2= 9.5D-03 + MO Center= 7.3D-18, 7.1D-18, -7.3D-20, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999409 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.291009D+00 - MO Center= 4.4D-17, 8.4D-17, -1.6D-18, r^2= 2.7D-01 + MO Center= -1.0D-17, -6.2D-17, 2.2D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.567876 1 Ne s 3 0.522703 1 Ne s 1 -0.259164 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-4.330598D-01 - MO Center= 1.1D-17, -1.3D-16, -1.1D-16, r^2= 3.6D-01 + MO Center= 6.4D-17, 3.1D-18, 1.5D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.607264 1 Ne py 6 0.511781 1 Ne pz - 8 0.255700 1 Ne py 9 0.215495 1 Ne pz - + 6 0.591016 1 Ne pz 5 0.386034 1 Ne py + 4 0.375742 1 Ne px 9 0.248858 1 Ne pz + 8 0.162547 1 Ne py 7 0.158213 1 Ne px + Vector 4 Occ=2.000000D+00 E=-4.330598D-01 - MO Center= -7.5D-17, -3.4D-17, -2.0D-17, r^2= 3.6D-01 + MO Center= 1.6D-17, 4.6D-17, -4.5D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.771725 1 Ne px 7 0.324949 1 Ne px - 5 0.191388 1 Ne py - + 5 0.651944 1 Ne py 6 -0.459986 1 Ne pz + 8 0.274513 1 Ne py 9 -0.193686 1 Ne pz + Vector 5 Occ=2.000000D+00 E=-4.330598D-01 - MO Center= -7.4D-17, 3.9D-18, 3.1D-17, r^2= 3.6D-01 + MO Center= 1.2D-17, 2.7D-18, 1.7D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.608498 1 Ne pz 5 -0.483844 1 Ne py - 9 0.256219 1 Ne pz 8 -0.203731 1 Ne py - 4 0.187430 1 Ne px - + 4 0.703872 1 Ne px 7 0.296378 1 Ne px + 6 -0.280387 1 Ne pz 5 -0.255835 1 Ne py + Vector 6 Occ=0.000000D+00 E= 8.458596D-01 - MO Center= -1.6D-16, 1.0D-15, 8.3D-17, r^2= 1.1D+00 + MO Center= -1.6D-17, 5.3D-18, 4.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.053146 1 Ne py 5 -0.776630 1 Ne py - 7 -0.177714 1 Ne px - + 8 1.032805 1 Ne py 5 -0.761630 1 Ne py + 7 0.234595 1 Ne px 9 0.177729 1 Ne pz + 4 -0.172999 1 Ne px + Vector 7 Occ=0.000000D+00 E= 8.458596D-01 - MO Center= 3.3D-16, 1.7D-16, -3.7D-16, r^2= 1.1D+00 + MO Center= -2.8D-16, 4.0D-17, -2.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.836191 1 Ne pz 7 -0.644162 1 Ne px - 6 -0.616640 1 Ne pz 4 0.475030 1 Ne px - 8 -0.197858 1 Ne py - + 7 1.041023 1 Ne px 4 -0.767690 1 Ne px + 8 -0.250620 1 Ne py 5 0.184817 1 Ne py + Vector 8 Occ=0.000000D+00 E= 8.458596D-01 - MO Center= 1.2D-16, -1.2D-18, 6.2D-17, r^2= 1.1D+00 + MO Center= -3.7D-17, -5.8D-17, 6.9D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.840703 1 Ne px 9 0.664442 1 Ne pz - 4 -0.619967 1 Ne px 6 -0.489985 1 Ne pz - + 9 1.055912 1 Ne pz 6 -0.778671 1 Ne pz + 8 -0.154311 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.117504D+00 - MO Center= -4.0D-16, -1.1D-15, 2.0D-16, r^2= 9.2D-01 + MO Center= 2.0D-16, 1.3D-16, -7.5D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.604662 1 Ne s 2 -1.481029 1 Ne s 10 -0.537132 1 Ne dxx 13 -0.537132 1 Ne dyy 15 -0.537132 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.669665D+00 - MO Center= -1.5D-17, 1.4D-16, 3.8D-17, r^2= 4.1D-01 + MO Center= -5.5D-17, -1.3D-16, -1.1D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.243757 1 Ne dxy 14 0.880705 1 Ne dyz - 12 0.805945 1 Ne dxz - + 14 1.404455 1 Ne dyz 12 0.654756 1 Ne dxz + 11 0.395458 1 Ne dxy 10 -0.338259 1 Ne dxx + 13 0.326575 1 Ne dyy + Vector 11 Occ=0.000000D+00 E= 2.669665D+00 - MO Center= -5.3D-17, -1.5D-17, 1.7D-16, r^2= 4.1D-01 + MO Center= 2.6D-17, -1.8D-17, -3.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.869513 1 Ne dzz 11 0.600509 1 Ne dxy - 12 -0.565874 1 Ne dxz 10 -0.453922 1 Ne dxx - 13 -0.415590 1 Ne dyy 14 -0.222599 1 Ne dyz - + 11 1.333914 1 Ne dxy 14 -0.831117 1 Ne dyz + 12 0.455195 1 Ne dxz 10 -0.327534 1 Ne dxx + 13 0.178603 1 Ne dyy + Vector 12 Occ=0.000000D+00 E= 2.669665D+00 - MO Center= -3.2D-17, -4.8D-17, -8.9D-17, r^2= 4.1D-01 + MO Center= -1.2D-16, 1.5D-16, -1.1D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.040825 1 Ne dxy 14 -0.902491 1 Ne dyz - 12 -0.615599 1 Ne dxz 15 -0.454869 1 Ne dzz - 13 0.387524 1 Ne dyy - + 12 1.328250 1 Ne dxz 11 -0.919813 1 Ne dxy + 14 -0.520474 1 Ne dyz 10 -0.190036 1 Ne dxx + Vector 13 Occ=0.000000D+00 E= 2.669665D+00 - MO Center= -3.7D-17, 5.0D-17, 1.2D-16, r^2= 4.1D-01 + MO Center= 1.7D-16, 1.3D-17, 6.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.244336 1 Ne dxz 14 -1.156696 1 Ne dyz - 15 0.171935 1 Ne dzz 13 -0.164945 1 Ne dyy - + 12 0.765424 1 Ne dxz 10 0.747873 1 Ne dxx + 13 -0.725660 1 Ne dyy 11 0.440664 1 Ne dxy + 14 0.217168 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.669665D+00 - MO Center= -4.9D-17, -1.0D-16, 2.2D-18, r^2= 4.1D-01 + MO Center= -2.9D-18, -4.1D-17, -4.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.883358 1 Ne dxx 13 -0.803848 1 Ne dyy - 12 -0.320792 1 Ne dxz - + 15 0.987555 1 Ne dzz 13 -0.559915 1 Ne dyy + 10 -0.427640 1 Ne dxx 11 -0.155061 1 Ne dxy + Vector 15 Occ=0.000000D+00 E= 4.842675D+00 - MO Center= 8.8D-18, 2.2D-17, 3.6D-17, r^2= 5.6D-01 + MO Center= 1.8D-17, 6.8D-18, -2.0D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.667989 1 Ne s 10 -1.419884 1 Ne dxx 13 -1.419884 1 Ne dyy 15 -1.419884 1 Ne dzz 1 -0.439369 1 Ne s 2 0.383222 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.17E-4 2.18E-4 2.19E-4 4.38E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.75E-2 1.80E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 3.90E-2 3.97E-2 4.00E-2 4.26E-2 4.26E-2 4.26E-2 8.52E-3 0.0 0.0 0.0 +dft:xcrho 30 42 50 8.00E-3 1.05E-2 1.20E-2 1.09E-2 1.13E-2 1.18E-2 2.37E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 3.00E-3 7.50E-3 1.00E-2 7.33E-3 7.62E-3 7.89E-3 1.58E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 6.00E-3 8.00E-3 1.10E-2 5.92E-3 6.24E-3 6.54E-3 1.31E-4 0.0 0.0 0.0 +dft:excf 30 42 50 0.0 2.25E-3 4.00E-3 2.33E-3 2.40E-3 2.46E-3 4.93E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 2.89E-4 2.90E-4 2.91E-4 4.85E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.65E-5 3.76E-5 3.96E-5 7.92E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 4.64E-4 4.65E-4 4.67E-4 9.34E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 1.68E-3 1.68E-3 1.68E-3 3.37E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 3.90E-2 3.97E-2 4.00E-2 4.30E-2 4.30E-2 4.30E-2 8.60E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 0.0 0.0 9.87E-4 1.02E-3 1.03E-3 2.52E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.75E-3 4.00E-3 3.91E-3 3.95E-3 3.96E-3 3.96E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.50E-2 6.65E-2 6.80E-2 7.06E-2 7.06E-2 7.06E-2 7.06E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.90E-2 7.35E-2 7.70E-2 7.98E-2 7.98E-2 7.98E-2 7.98E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 1.24D-04s - Task times cpu: 0.4s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 1.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6271,12 +8839,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + TPSS metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -6288,7 +8855,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6303,7 +8870,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6312,17 +8879,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 TPSS Exchange (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -6331,168 +8893,276 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 1.8 + Time prior to 1st pass: 1.8 - Time after variat. SCF: 6.8 - Time prior to 1st pass: 6.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.5942484318 -1.29D+02 8.69D-03 4.56D-02 6.9 - d= 0,ls=0.0,diis 2 -128.5941302176 1.18D-04 5.21D-03 2.22D-02 6.9 - d= 0,ls=0.0,diis 3 -128.5954452316 -1.32D-03 1.53D-03 3.73D-03 7.0 - d= 0,ls=0.0,diis 4 -128.5957136748 -2.68D-04 4.87D-06 3.54D-08 7.1 - d= 0,ls=0.0,diis 5 -128.5957136774 -2.58D-09 1.45D-07 3.38D-11 7.2 + d= 0,ls=0.0,diis 1 -128.5942484312 -1.29D+02 8.69D-03 4.56D-02 1.8 + d= 0,ls=0.0,diis 2 -128.5941302170 1.18D-04 5.21D-03 2.22D-02 1.8 + d= 0,ls=0.0,diis 3 -128.5954452314 -1.32D-03 1.53D-03 3.73D-03 1.8 + d= 0,ls=0.0,diis 4 -128.5957136746 -2.68D-04 4.87D-06 3.54D-08 1.8 + d= 0,ls=0.0,diis 5 -128.5957136772 -2.58D-09 1.45D-07 3.38D-11 1.8 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.595713677362 - One electron energy = -182.286012484691 - Coulomb energy = 65.805323063453 - Exchange-Corr. energy = -12.115024256123 + Total DFT energy = -128.595713677167 + One electron energy = -182.286012484171 + Coulomb energy = 65.805323063047 + Exchange-Corr. energy = -12.115024256043 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999364247 - Total iterative time = 0.4s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.065351D+01 - MO Center= -4.2D-18, 6.2D-18, -2.4D-18, r^2= 9.5D-03 + MO Center= 8.5D-19, 1.1D-19, 1.7D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999688 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.312131D+00 - MO Center= 5.2D-17, 3.3D-17, 4.5D-17, r^2= 2.7D-01 + MO Center= -7.6D-18, 4.7D-17, 2.3D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.569394 1 Ne s 3 0.523553 1 Ne s 1 -0.259248 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-4.502490D-01 - MO Center= -2.1D-17, 2.3D-17, -2.0D-18, r^2= 3.6D-01 + MO Center= -7.4D-17, -5.7D-17, 1.8D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.776137 1 Ne px 7 0.324162 1 Ne px - 6 -0.169681 1 Ne pz - + 4 0.533625 1 Ne px 6 -0.530412 1 Ne pz + 5 0.275443 1 Ne py 7 0.222874 1 Ne px + 9 -0.221532 1 Ne pz + Vector 4 Occ=2.000000D+00 E=-4.502490D-01 - MO Center= -5.2D-17, -4.2D-17, -4.5D-18, r^2= 3.6D-01 + MO Center= -1.1D-17, -1.5D-17, -8.1D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.715704 1 Ne pz 5 0.342774 1 Ne py - 9 0.298921 1 Ne pz - + 6 0.587389 1 Ne pz 4 0.537452 1 Ne px + 9 0.245329 1 Ne pz 7 0.224472 1 Ne px + Vector 5 Occ=2.000000D+00 E=-4.502490D-01 - MO Center= 1.0D-17, 7.8D-18, -1.4D-17, r^2= 3.6D-01 + MO Center= -2.9D-18, -8.7D-17, -6.0D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.716719 1 Ne py 6 -0.317707 1 Ne pz - 8 0.299346 1 Ne py 4 -0.165338 1 Ne px - + 5 0.747002 1 Ne py 8 0.311993 1 Ne py + 4 -0.261441 1 Ne px + Vector 6 Occ=0.000000D+00 E= 8.225797D-01 - MO Center= 1.6D-16, -6.3D-16, -8.6D-16, r^2= 1.1D+00 + MO Center= 4.5D-16, 4.8D-16, 8.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.861077 1 Ne pz 6 -0.633362 1 Ne pz - 8 0.620212 1 Ne py 5 -0.456194 1 Ne py - 7 -0.169087 1 Ne px - + 9 0.847560 1 Ne pz 6 -0.623420 1 Ne pz + 8 0.487065 1 Ne py 7 0.446225 1 Ne px + 5 -0.358259 1 Ne py 4 -0.328219 1 Ne px + Vector 7 Occ=0.000000D+00 E= 8.225797D-01 - MO Center= -1.4D-17, 6.0D-18, -2.0D-17, r^2= 1.1D+00 + MO Center= 5.9D-16, -3.7D-16, -6.9D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.847520 1 Ne py 9 -0.641461 1 Ne pz - 5 -0.623390 1 Ne py 6 0.471824 1 Ne pz - 7 -0.157940 1 Ne px - + 7 0.914817 1 Ne px 4 -0.672891 1 Ne px + 8 -0.536434 1 Ne py 5 0.394572 1 Ne py + 9 -0.173363 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 8.225797D-01 - MO Center= -1.3D-15, -3.2D-16, -7.3D-17, r^2= 1.1D+00 + MO Center= 1.9D-17, 5.0D-17, -8.7D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.049367 1 Ne px 4 -0.771858 1 Ne px - 8 0.227496 1 Ne py 5 -0.167334 1 Ne py - + 8 0.793544 1 Ne py 9 -0.637412 1 Ne pz + 5 -0.583689 1 Ne py 6 0.468846 1 Ne pz + 7 0.344529 1 Ne px 4 -0.253417 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.093201D+00 - MO Center= 9.8D-16, 7.7D-16, 8.7D-16, r^2= 9.2D-01 + MO Center= -1.0D-15, -2.1D-16, -7.4D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.615578 1 Ne s 2 -1.479080 1 Ne s 10 -0.542739 1 Ne dxx 13 -0.542739 1 Ne dyy 15 -0.542739 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.673807D+00 - MO Center= -4.4D-17, 3.9D-17, 1.7D-16, r^2= 4.1D-01 + MO Center= -2.2D-17, -1.1D-16, 7.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.692260 1 Ne dxz 11 0.346174 1 Ne dxy - + 14 1.687130 1 Ne dyz 12 0.306540 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.673807D+00 - MO Center= -1.7D-16, 8.1D-17, -9.6D-17, r^2= 4.1D-01 + MO Center= 1.5D-16, 1.8D-16, -4.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.302227 1 Ne dxy 14 0.811690 1 Ne dyz - 13 0.425280 1 Ne dyy 12 -0.301703 1 Ne dxz - 10 -0.266838 1 Ne dxx 15 -0.158442 1 Ne dzz - + 10 0.845583 1 Ne dxx 13 -0.795944 1 Ne dyy + 12 -0.392303 1 Ne dxz 11 0.377911 1 Ne dxy + Vector 12 Occ=0.000000D+00 E= 2.673807D+00 - MO Center= 7.7D-17, -5.4D-17, -8.0D-17, r^2= 4.1D-01 + MO Center= 6.1D-17, -1.1D-17, 3.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.968861 1 Ne dxy 14 -0.910230 1 Ne dyz - 10 0.626148 1 Ne dxx 13 -0.381781 1 Ne dyy - 15 -0.244367 1 Ne dzz 12 -0.194224 1 Ne dxz - + 12 1.530841 1 Ne dxz 11 0.613264 1 Ne dxy + 14 -0.325897 1 Ne dyz 13 -0.217266 1 Ne dyy + 15 0.198927 1 Ne dzz + Vector 13 Occ=0.000000D+00 E= 2.673807D+00 - MO Center= -2.5D-17, -4.4D-18, 1.4D-17, r^2= 4.1D-01 + MO Center= 1.1D-16, -2.5D-19, 1.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.834453 1 Ne dzz 14 -0.678670 1 Ne dyz - 10 -0.650761 1 Ne dxx 11 0.481875 1 Ne dxy - 13 -0.183692 1 Ne dyy - + 11 1.543314 1 Ne dxy 12 -0.565991 1 Ne dxz + 10 -0.303339 1 Ne dxx 13 0.172241 1 Ne dyy + Vector 14 Occ=0.000000D+00 E= 2.673807D+00 - MO Center= 3.8D-17, 2.4D-16, -1.2D-16, r^2= 4.1D-01 + MO Center= 1.2D-17, 4.6D-17, -4.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.021147 1 Ne dyz 13 -0.799739 1 Ne dyy - 15 0.466293 1 Ne dzz 10 0.333445 1 Ne dxx - + 15 0.962687 1 Ne dzz 13 -0.523809 1 Ne dyy + 10 -0.438878 1 Ne dxx 11 -0.313327 1 Ne dxy + 12 -0.297172 1 Ne dxz 14 -0.161259 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 4.832469D+00 - MO Center= 2.6D-17, 5.5D-17, 5.1D-17, r^2= 5.6D-01 + MO Center= -2.2D-17, 2.6D-17, 3.5D-18, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.657119 1 Ne s 10 -1.417751 1 Ne dxx 13 -1.417751 1 Ne dyy 15 -1.417751 1 Ne dzz 1 -0.438726 1 Ne s 2 0.388473 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.17E-4 2.18E-4 2.18E-4 4.37E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 4.10E-2 4.15E-2 4.20E-2 4.40E-2 4.40E-2 4.40E-2 8.79E-3 0.0 0.0 0.0 +dft:xcrho 25 42 50 9.00E-3 1.00E-2 1.20E-2 1.10E-2 1.13E-2 1.18E-2 2.36E-4 0.0 0.0 0.0 +dft:tabcd 25 42 50 6.00E-3 8.00E-3 9.00E-3 7.42E-3 7.63E-3 7.85E-3 1.57E-4 0.0 0.0 0.0 +dft:ebf 25 42 50 4.00E-3 5.50E-3 8.00E-3 5.96E-3 6.23E-3 6.44E-3 1.29E-4 0.0 0.0 0.0 +dft:excf 25 42 50 2.00E-3 3.25E-3 5.00E-3 3.69E-3 3.77E-3 3.88E-3 7.76E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 2.88E-4 2.89E-4 2.89E-4 4.82E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 1.00E-3 1.00E-3 1.00E-3 4.41E-5 4.48E-5 4.63E-5 9.25E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 4.72E-4 4.73E-4 4.73E-4 9.47E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 1.68E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 4.20E-2 4.25E-2 4.30E-2 4.44E-2 4.44E-2 4.44E-2 8.88E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 9.99E-4 9.99E-4 1.00E-3 9.93E-4 1.03E-3 1.04E-3 2.54E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 4.00E-3 3.93E-3 3.96E-3 3.97E-3 3.97E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.60E-2 6.80E-2 6.90E-2 7.21E-2 7.21E-2 7.21E-2 7.21E-2 0.0 0.0 0.0 +dft:total 1 1 1 7.10E-2 7.47E-2 7.60E-2 8.03E-2 8.03E-2 8.03E-2 8.03E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 7.47D-05s - Task times cpu: 0.4s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F T T F 0.000000 1.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6510,12 +9180,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05 metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -6527,7 +9196,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6542,7 +9211,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6551,17 +9220,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M05 Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -6570,168 +9234,274 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 1.9 + Time prior to 1st pass: 1.9 - Time after variat. SCF: 7.2 - Time prior to 1st pass: 7.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.5719928384 -1.29D+02 7.08D-03 9.01D-02 7.3 - d= 0,ls=0.0,diis 2 -128.5720140755 -2.12D-05 6.04D-03 1.91D-02 7.3 - d= 0,ls=0.0,diis 3 -128.5725742123 -5.60D-04 2.66D-03 1.09D-02 7.4 - d= 0,ls=0.0,diis 4 -128.5733728547 -7.99D-04 2.42D-05 9.39D-07 7.5 - d= 0,ls=0.0,diis 5 -128.5733729250 -7.03D-08 2.53D-07 9.85D-11 7.5 + d= 0,ls=0.0,diis 1 -128.5719928382 -1.29D+02 7.08D-03 9.01D-02 1.9 + d= 0,ls=0.0,diis 2 -128.5720140752 -2.12D-05 6.04D-03 1.91D-02 1.9 + d= 0,ls=0.0,diis 3 -128.5725742122 -5.60D-04 2.66D-03 1.09D-02 1.9 + d= 0,ls=0.0,diis 4 -128.5733728545 -7.99D-04 2.42D-05 9.39D-07 1.9 + d= 0,ls=0.0,diis 5 -128.5733729248 -7.03D-08 2.53D-07 9.85D-11 1.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.573372924953 - One electron energy = -182.317532710424 - Coulomb energy = 65.838370533317 + Total DFT energy = -128.573372924760 + One electron energy = -182.317532710451 + Coulomb energy = 65.838370533537 Exchange-Corr. energy = -12.094210747846 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999370360 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.031487D+01 - MO Center= 1.7D-18, -8.4D-18, -6.9D-19, r^2= 9.5D-03 + MO Center= -7.6D-18, -1.2D-17, 5.4D-20, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999057 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.256064D+00 - MO Center= -6.1D-17, 8.5D-17, 1.0D-16, r^2= 2.7D-01 + MO Center= 3.6D-18, 2.8D-17, -1.7D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.568939 1 Ne s 3 0.515801 1 Ne s 1 -0.258880 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-4.257990D-01 - MO Center= -9.7D-17, 3.0D-17, -1.8D-16, r^2= 3.6D-01 + MO Center= 1.6D-17, 5.0D-18, 4.9D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.743541 1 Ne pz 9 0.308601 1 Ne pz - 4 0.292494 1 Ne px - + 6 0.802330 1 Ne pz 9 0.333001 1 Ne pz + Vector 4 Occ=2.000000D+00 E=-4.257990D-01 - MO Center= 1.1D-16, -6.3D-17, -5.6D-17, r^2= 3.6D-01 + MO Center= 6.5D-17, -2.5D-18, -2.1D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.679544 1 Ne px 5 -0.305724 1 Ne py - 6 -0.297671 1 Ne pz 7 0.282040 1 Ne px - + 5 0.692336 1 Ne py 4 -0.405498 1 Ne px + 8 0.287349 1 Ne py 7 -0.168299 1 Ne px + Vector 5 Occ=2.000000D+00 E=-4.257990D-01 - MO Center= -2.7D-17, -1.2D-16, 1.2D-17, r^2= 3.6D-01 + MO Center= 1.5D-17, 1.3D-17, 7.1D-18, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.738200 1 Ne py 4 0.310680 1 Ne px - 8 0.306385 1 Ne py - + 4 0.692344 1 Ne px 5 0.405574 1 Ne py + 7 0.287352 1 Ne px 8 0.168331 1 Ne py + Vector 6 Occ=0.000000D+00 E= 8.048259D-01 - MO Center= -1.2D-15, 7.1D-16, 1.2D-15, r^2= 1.1D+00 + MO Center= 2.4D-16, 1.2D-17, 5.9D-18, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.716969 1 Ne px 9 -0.691258 1 Ne pz - 4 -0.526320 1 Ne px 6 0.507445 1 Ne pz - 8 -0.404843 1 Ne py 5 0.297191 1 Ne py - + 7 1.020396 1 Ne px 4 -0.749062 1 Ne px + 8 0.279360 1 Ne py 5 -0.205075 1 Ne py + 9 -0.191126 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 8.048259D-01 - MO Center= 7.5D-16, 1.3D-15, 2.1D-17, r^2= 1.1D+00 + MO Center= 2.5D-18, 8.5D-17, -1.5D-18, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.930115 1 Ne py 5 -0.682788 1 Ne py - 7 0.538946 1 Ne px 4 -0.395635 1 Ne px - + 8 1.014246 1 Ne py 5 -0.744548 1 Ne py + 9 0.275660 1 Ne pz 7 -0.226044 1 Ne px + 6 -0.202359 1 Ne pz 4 0.165936 1 Ne px + Vector 8 Occ=0.000000D+00 E= 8.048259D-01 - MO Center= 6.3D-16, -3.4D-16, 8.6D-16, r^2= 1.1D+00 + MO Center= -4.0D-16, 3.3D-16, -1.6D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.823249 1 Ne pz 6 -0.604339 1 Ne pz - 7 0.592682 1 Ne px 4 -0.435082 1 Ne px - 8 -0.356045 1 Ne py 5 0.261369 1 Ne py - + 9 1.021402 1 Ne pz 6 -0.749801 1 Ne pz + 7 0.251944 1 Ne px 8 -0.221455 1 Ne py + 4 -0.184949 1 Ne px 5 0.162568 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.082211D+00 - MO Center= 2.0D-16, -1.5D-15, -2.1D-15, r^2= 9.3D-01 + MO Center= 1.7D-16, -4.6D-16, 1.7D-15, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.629253 1 Ne s 2 -1.476865 1 Ne s 10 -0.549940 1 Ne dxx 13 -0.549940 1 Ne dyy 15 -0.549940 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.619239D+00 - MO Center= -5.3D-17, 5.4D-17, -8.6D-17, r^2= 4.1D-01 + MO Center= -1.4D-16, 1.5D-16, 5.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.180193 1 Ne dyz 11 1.144659 1 Ne dxy - 12 -0.531297 1 Ne dxz - + 11 1.482394 1 Ne dxy 14 -0.528632 1 Ne dyz + 13 -0.362048 1 Ne dyy 10 0.355285 1 Ne dxx + Vector 11 Occ=0.000000D+00 E= 2.619239D+00 - MO Center= -4.3D-16, 1.1D-16, 2.5D-16, r^2= 4.1D-01 + MO Center= -4.5D-17, 1.2D-16, -2.8D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.464075 1 Ne dxz 11 0.774648 1 Ne dxy - 13 0.254232 1 Ne dyy 10 -0.245296 1 Ne dxx - + 13 0.816066 1 Ne dyy 10 -0.701615 1 Ne dxx + 11 0.533431 1 Ne dxy 14 -0.509913 1 Ne dyz + 12 -0.335839 1 Ne dxz + Vector 12 Occ=0.000000D+00 E= 2.619239D+00 - MO Center= -7.7D-17, -1.2D-16, -2.6D-16, r^2= 4.1D-01 + MO Center= 3.3D-18, -2.4D-17, 1.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.779939 1 Ne dzz 13 0.733325 1 Ne dyy - 14 -0.630286 1 Ne dyz 12 -0.452338 1 Ne dxz - 11 0.318815 1 Ne dxy - + 14 1.558451 1 Ne dyz 11 0.690849 1 Ne dxy + 13 0.175149 1 Ne dyy + Vector 13 Occ=0.000000D+00 E= 2.619239D+00 - MO Center= -7.5D-17, -1.2D-17, 3.3D-17, r^2= 4.1D-01 + MO Center= 1.2D-16, 7.1D-18, -2.1D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.961962 1 Ne dxx 15 -0.516749 1 Ne dzz - 12 0.462849 1 Ne dxz 13 -0.445213 1 Ne dyy - + 12 1.683320 1 Ne dxz 13 0.185142 1 Ne dyy + 14 -0.172792 1 Ne dyz 11 0.154419 1 Ne dxy + Vector 14 Occ=0.000000D+00 E= 2.619239D+00 - MO Center= 3.4D-17, -2.9D-17, -3.6D-17, r^2= 4.1D-01 + MO Center= 2.1D-18, 6.5D-18, 1.7D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.095065 1 Ne dyz 11 -0.993766 1 Ne dxy - 13 0.446106 1 Ne dyy 12 0.394169 1 Ne dxz - 15 -0.346401 1 Ne dzz - + 15 0.980026 1 Ne dzz 10 -0.608538 1 Ne dxx + 13 -0.371488 1 Ne dyy 12 0.209053 1 Ne dxz + Vector 15 Occ=0.000000D+00 E= 4.765711D+00 - MO Center= 1.5D-17, 1.3D-18, 2.1D-17, r^2= 5.6D-01 + MO Center= -1.8D-17, -2.3D-17, 2.6D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.645115 1 Ne s 10 -1.414967 1 Ne dxx 13 -1.414967 1 Ne dyy 15 -1.414967 1 Ne dzz 1 -0.440401 1 Ne s 2 0.397439 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.17E-4 2.18E-4 2.19E-4 4.39E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 3.80E-2 3.97E-2 4.10E-2 4.26E-2 4.26E-2 4.26E-2 8.52E-3 0.0 0.0 0.0 +dft:xcrho 30 42 50 1.00E-2 1.20E-2 1.30E-2 1.09E-2 1.14E-2 1.18E-2 2.37E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 5.00E-3 7.00E-3 9.00E-3 7.36E-3 7.62E-3 7.83E-3 1.57E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 7.00E-3 8.25E-3 1.00E-2 5.91E-3 6.25E-3 6.47E-3 1.29E-4 0.0 0.0 0.0 +dft:excf 30 42 50 0.0 9.99E-4 2.00E-3 2.14E-3 2.18E-3 2.23E-3 4.47E-5 0.0 0.0 0.0 +dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.94E-4 2.96E-4 2.98E-4 4.97E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.46E-5 3.68E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 4.66E-4 4.66E-4 4.67E-4 9.34E-5 0.0 0.0 0.0 +dft:diis 5 5 5 9.99E-4 1.25E-3 2.00E-3 1.67E-3 1.68E-3 1.68E-3 3.35E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 3.80E-2 3.97E-2 4.10E-2 4.30E-2 4.30E-2 4.30E-2 8.61E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 9.93E-4 1.03E-3 1.04E-3 2.54E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 3.88E-3 3.91E-3 3.92E-3 3.92E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.50E-2 6.60E-2 6.90E-2 7.06E-2 7.06E-2 7.06E-2 7.06E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.90E-2 7.22E-2 7.60E-2 7.89E-2 7.89E-2 7.89E-2 7.89E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 9.96D-05s - Task times cpu: 0.4s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F T T F 0.000000 1.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6749,12 +9519,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05-2X metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -6766,7 +9535,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6781,7 +9550,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6790,17 +9559,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M05-2X Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -6809,159 +9573,273 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 1.9 + Time prior to 1st pass: 1.9 - Time after variat. SCF: 7.6 - Time prior to 1st pass: 7.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.4982439131 -1.28D+02 2.61D-02 1.69D-01 7.6 - d= 0,ls=0.0,diis 2 -128.4884731828 9.77D-03 1.43D-02 2.93D-01 7.7 - d= 0,ls=0.0,diis 3 -128.5080951566 -1.96D-02 1.45D-03 4.22D-03 7.8 - d= 0,ls=0.0,diis 4 -128.5083752496 -2.80D-04 4.76D-05 3.14D-06 7.8 - d= 0,ls=0.0,diis 5 -128.5083754843 -2.35D-07 1.85D-06 2.53D-09 7.9 + d= 0,ls=0.0,diis 1 -128.4982439113 -1.28D+02 2.61D-02 1.69D-01 2.0 + d= 0,ls=0.0,diis 2 -128.4884731816 9.77D-03 1.43D-02 2.93D-01 2.0 + d= 0,ls=0.0,diis 3 -128.5080951563 -1.96D-02 1.45D-03 4.22D-03 2.0 + d= 0,ls=0.0,diis 4 -128.5083752494 -2.80D-04 4.76D-05 3.14D-06 2.0 + d= 0,ls=0.0,diis 5 -128.5083754841 -2.35D-07 1.85D-06 2.53D-09 2.0 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.508375484312 - One electron energy = -181.798596012667 - Coulomb energy = 65.250600533228 - Exchange-Corr. energy = -11.960380004872 + Total DFT energy = -128.508375484115 + One electron energy = -181.798596012696 + Coulomb energy = 65.250600533449 + Exchange-Corr. energy = -11.960380004868 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999329688 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.017647D+01 - MO Center= 7.1D-20, 7.6D-19, 5.2D-19, r^2= 9.5D-03 + MO Center= 6.0D-18, 7.0D-18, 1.7D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999847 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.149128D+00 - MO Center= -4.1D-17, -2.2D-17, 5.3D-18, r^2= 2.9D-01 + MO Center= -2.5D-17, -1.4D-17, 1.3D-17, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.575574 1 Ne s 2 0.535766 1 Ne s 1 -0.257157 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-3.970996D-01 - MO Center= 1.4D-18, 1.0D-17, 5.8D-18, r^2= 3.6D-01 + MO Center= -1.8D-17, -6.3D-17, -1.0D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.785842 1 Ne pz 9 0.339767 1 Ne pz - + 5 0.792426 1 Ne py 8 0.342613 1 Ne py + Vector 4 Occ=2.000000D+00 E=-3.970996D-01 - MO Center= 7.5D-17, -5.7D-17, 4.6D-18, r^2= 3.6D-01 + MO Center= -2.2D-17, -2.3D-19, -1.2D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.790068 1 Ne px 7 0.341594 1 Ne px - + 4 0.767312 1 Ne px 7 0.331755 1 Ne px + 6 0.201857 1 Ne pz + Vector 5 Occ=2.000000D+00 E=-3.970996D-01 - MO Center= -1.6D-17, 1.1D-16, -2.5D-17, r^2= 3.6D-01 + MO Center= -9.8D-19, 2.6D-18, -5.2D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.785239 1 Ne py 8 0.339506 1 Ne py - + 6 0.766959 1 Ne pz 9 0.331603 1 Ne pz + 4 -0.204028 1 Ne px + Vector 6 Occ=0.000000D+00 E= 7.593558D-01 - MO Center= 4.7D-17, -7.5D-17, -9.4D-17, r^2= 1.1D+00 + MO Center= -5.5D-17, 3.3D-16, 4.3D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.960643 1 Ne pz 6 -0.714404 1 Ne pz - 8 0.474185 1 Ne py 5 -0.352638 1 Ne py - + 8 1.049532 1 Ne py 5 -0.780508 1 Ne py + 7 -0.193680 1 Ne px + Vector 7 Occ=0.000000D+00 E= 7.593558D-01 - MO Center= 3.3D-16, 1.1D-17, -2.1D-17, r^2= 1.1D+00 + MO Center= 3.9D-16, 2.5D-17, 5.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.070360 1 Ne px 4 -0.795997 1 Ne px - + 9 0.847726 1 Ne pz 7 0.654440 1 Ne px + 6 -0.630431 1 Ne pz 4 -0.486689 1 Ne px + Vector 8 Occ=0.000000D+00 E= 7.593558D-01 - MO Center= 1.7D-17, -7.7D-16, 3.8D-16, r^2= 1.1D+00 + MO Center= 7.2D-17, 1.9D-17, -7.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.960781 1 Ne py 5 -0.714506 1 Ne py - 9 -0.472799 1 Ne pz 6 0.351607 1 Ne pz - + 7 0.826348 1 Ne px 9 -0.648374 1 Ne pz + 4 -0.614533 1 Ne px 6 0.482178 1 Ne pz + 8 0.213106 1 Ne py 5 -0.158481 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.068516D+00 - MO Center= -2.5D-16, 7.9D-16, -3.2D-16, r^2= 9.1D-01 + MO Center= -5.2D-16, -3.5D-16, -6.9D-16, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.607385 1 Ne s 2 -1.490707 1 Ne s 10 -0.544774 1 Ne dxx 13 -0.544774 1 Ne dyy 15 -0.544774 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.521698D+00 - MO Center= -1.3D-17, -2.5D-17, 1.5D-16, r^2= 4.1D-01 + MO Center= 1.8D-17, 1.7D-16, 1.1D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.516365 1 Ne dxz 11 -0.586258 1 Ne dxy - 14 -0.588160 1 Ne dyz - + 14 1.476728 1 Ne dyz 11 0.714092 1 Ne dxy + 10 -0.300724 1 Ne dxx 13 0.220668 1 Ne dyy + Vector 11 Occ=0.000000D+00 E= 2.521698D+00 - MO Center= -2.5D-16, 1.5D-16, 6.6D-17, r^2= 4.1D-01 + MO Center= 1.4D-16, -5.5D-17, -3.7D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.601027 1 Ne dxy 12 0.652650 1 Ne dxz - + 13 -0.834683 1 Ne dyy 10 0.800008 1 Ne dxx + 14 0.492685 1 Ne dyz 11 0.201324 1 Ne dxy + 12 -0.202261 1 Ne dxz + Vector 12 Occ=0.000000D+00 E= 2.521698D+00 - MO Center= 6.6D-17, 1.6D-16, -9.2D-17, r^2= 4.1D-01 + MO Center= 1.1D-16, -3.4D-17, -7.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.598208 1 Ne dyz 12 0.519419 1 Ne dxz - 11 -0.292679 1 Ne dxy 15 -0.156121 1 Ne dzz - + 12 1.619922 1 Ne dxz 11 0.446600 1 Ne dxy + 14 -0.260213 1 Ne dyz 10 0.183714 1 Ne dxx + Vector 13 Occ=0.000000D+00 E= 2.521698D+00 - MO Center= 2.0D-16, 2.9D-17, 5.0D-18, r^2= 4.1D-01 + MO Center= -9.3D-17, 5.8D-17, 4.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.943932 1 Ne dxx 15 -0.718344 1 Ne dzz - 14 -0.282854 1 Ne dyz 13 -0.225587 1 Ne dyy - + 11 1.499272 1 Ne dxy 14 -0.696847 1 Ne dyz + 12 -0.512360 1 Ne dxz + Vector 14 Occ=0.000000D+00 E= 2.521698D+00 - MO Center= -2.3D-17, 3.5D-16, -5.5D-17, r^2= 4.1D-01 + MO Center= 6.5D-17, 7.8D-17, -3.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.972116 1 Ne dyy 15 -0.674841 1 Ne dzz - 10 -0.297275 1 Ne dxx - + 15 0.986580 1 Ne dzz 13 -0.502200 1 Ne dyy + 10 -0.484380 1 Ne dxx 12 0.232722 1 Ne dxz + 14 -0.152412 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 4.365616D+00 - MO Center= 6.1D-18, 2.3D-17, -2.4D-18, r^2= 5.6D-01 + MO Center= -5.7D-18, 2.6D-17, -7.6D-18, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.654411 1 Ne s 10 -1.416951 1 Ne dxx 13 -1.416951 1 Ne dyy 15 -1.416951 1 Ne dzz 1 -0.439489 1 Ne s 2 0.391856 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.17E-4 2.17E-4 2.18E-4 4.36E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.75E-2 1.90E-2 1.88E-2 1.88E-2 1.88E-2 1.88E-2 0.0 0.0 0.0 +dft: xc 5 5 5 3.90E-2 4.00E-2 4.10E-2 4.30E-2 4.30E-2 4.30E-2 8.60E-3 0.0 0.0 0.0 +dft:xcrho 30 42 50 1.00E-2 1.02E-2 1.10E-2 1.09E-2 1.14E-2 1.19E-2 2.38E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 8.00E-3 9.00E-3 1.10E-2 7.38E-3 7.64E-3 7.94E-3 1.59E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 4.00E-3 6.25E-3 8.00E-3 5.90E-3 6.27E-3 6.58E-3 1.32E-4 0.0 0.0 0.0 +dft:excf 30 42 50 2.00E-3 2.00E-3 2.00E-3 2.11E-3 2.19E-3 2.25E-3 4.51E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 2.89E-4 2.90E-4 2.91E-4 4.85E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.84E-5 3.93E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 4.65E-4 4.66E-4 4.67E-4 9.34E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.68E-3 1.68E-3 1.68E-3 3.37E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 3.90E-2 4.00E-2 4.10E-2 4.34E-2 4.34E-2 4.34E-2 8.68E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 0.0 0.0 9.88E-4 1.02E-3 1.03E-3 2.52E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 4.00E-3 3.86E-3 3.89E-3 3.91E-3 3.91E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.10E-2 6.60E-2 6.90E-2 7.09E-2 7.09E-2 7.09E-2 7.09E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.50E-2 7.20E-2 7.60E-2 7.91E-2 7.91E-2 7.91E-2 7.91E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 9.96D-05s - Task times cpu: 0.4s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F T T F 0.000000 1.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6979,12 +9857,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -6996,7 +9873,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7011,7 +9888,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7020,17 +9897,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06 Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -7039,171 +9911,276 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 2.0 + Time prior to 1st pass: 2.0 - Time after variat. SCF: 8.0 - Time prior to 1st pass: 8.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -125.2128188173 -1.25D+02 4.39D-02 1.23D+00 8.0 - d= 0,ls=0.0,diis 2 -125.1734388280 3.94D-02 3.24D-02 1.19D+00 8.1 - d= 0,ls=0.0,diis 3 -125.2476519103 -7.42D-02 7.21D-03 7.96D-02 8.2 - d= 0,ls=0.0,diis 4 -125.2534651486 -5.81D-03 1.22D-05 4.57D-05 8.2 - d= 0,ls=0.0,diis 5 -125.2534648624 2.86D-07 1.68D-04 5.23D-05 8.3 - d= 0,ls=0.0,diis 6 -125.2534672473 -2.38D-06 1.28D-06 2.78D-09 8.4 + d= 0,ls=0.0,diis 1 -125.2128188160 -1.25D+02 4.39D-02 1.23D+00 2.0 + d= 0,ls=0.0,diis 2 -125.1734388275 3.94D-02 3.24D-02 1.19D+00 2.0 + d= 0,ls=0.0,diis 3 -125.2476519099 -7.42D-02 7.21D-03 7.96D-02 2.0 + d= 0,ls=0.0,diis 4 -125.2534651484 -5.81D-03 1.22D-05 4.57D-05 2.1 + d= 0,ls=0.0,diis 5 -125.2534648622 2.86D-07 1.68D-04 5.23D-05 2.1 + d= 0,ls=0.0,diis 6 -125.2534672471 -2.38D-06 1.28D-06 2.78D-09 2.1 Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 7 -125.2534672474 -1.27D-10 4.43D-09 1.60D-14 8.4 + d= 0,ls=0.0,diis 7 -125.2534672472 -1.27D-10 4.43D-09 1.60D-14 2.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -125.253467247388 - One electron energy = -180.888134399434 - Coulomb energy = 64.224495847542 - Exchange-Corr. energy = -8.589828695497 + Total DFT energy = -125.253467247195 + One electron energy = -180.888134399444 + Coulomb energy = 64.224495847743 + Exchange-Corr. energy = -8.589828695494 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999224382 - Total iterative time = 0.5s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-2.968124D+01 - MO Center= -5.8D-18, 7.7D-18, -2.3D-18, r^2= 9.7D-03 + MO Center= -3.9D-18, -6.3D-18, 1.5D-19, r^2= 9.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.995423 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.136144D+00 - MO Center= 3.5D-17, 2.8D-17, 4.2D-17, r^2= 2.8D-01 + MO Center= -4.0D-17, 6.2D-18, -9.1D-17, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.553913 1 Ne s 2 0.537085 1 Ne s 1 -0.261320 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-3.127445D-01 - MO Center= 6.1D-17, -2.5D-17, 2.4D-17, r^2= 3.9D-01 + MO Center= 1.5D-17, -1.7D-17, -2.4D-17, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.645949 1 Ne px 6 0.309658 1 Ne pz - 7 0.308154 1 Ne px 5 -0.295511 1 Ne py - + 4 0.744523 1 Ne px 7 0.355180 1 Ne px + 5 0.173455 1 Ne py + Vector 4 Occ=2.000000D+00 E=-3.127445D-01 - MO Center= -9.2D-17, -3.0D-17, -3.5D-17, r^2= 3.9D-01 + MO Center= -5.7D-17, 5.8D-17, -7.1D-17, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.714226 1 Ne py 8 0.340726 1 Ne py - 4 0.239997 1 Ne px 6 0.180962 1 Ne pz - + 6 0.748249 1 Ne pz 9 0.356957 1 Ne pz + 4 0.156837 1 Ne px + Vector 5 Occ=2.000000D+00 E=-3.127445D-01 - MO Center= -3.7D-18, 3.2D-17, 6.4D-17, r^2= 3.9D-01 + MO Center= -3.8D-17, 1.6D-17, 9.0D-17, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.686899 1 Ne pz 4 -0.354424 1 Ne px - 9 0.327689 1 Ne pz 7 -0.169081 1 Ne px - + 5 0.744572 1 Ne py 8 0.355203 1 Ne py + 6 0.156607 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 9.132795D-01 - MO Center= -4.7D-17, -4.3D-16, -1.3D-16, r^2= 1.1D+00 + MO Center= 8.4D-18, -2.9D-16, 6.2D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.007755 1 Ne py 5 -0.773784 1 Ne py - 9 0.331267 1 Ne pz 6 -0.254356 1 Ne pz - + 8 1.038852 1 Ne py 5 -0.797661 1 Ne py + 9 -0.224829 1 Ne pz 6 0.172630 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 9.132795D-01 - MO Center= 3.1D-16, -5.8D-17, -4.2D-17, r^2= 1.1D+00 + MO Center= 1.3D-15, 1.9D-17, -1.1D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.059086 1 Ne px 4 -0.813198 1 Ne px - + 7 1.062626 1 Ne px 4 -0.815915 1 Ne px + Vector 8 Occ=0.000000D+00 E= 9.132795D-01 - MO Center= -2.3D-17, 3.5D-16, -9.9D-16, r^2= 1.1D+00 + MO Center= 7.0D-17, 4.9D-16, 2.2D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.007012 1 Ne pz 6 -0.773213 1 Ne pz - 8 -0.335141 1 Ne py 5 0.257331 1 Ne py - + 9 1.038628 1 Ne pz 6 -0.797489 1 Ne pz + 8 0.225166 1 Ne py 5 -0.172889 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.159108D+00 - MO Center= -4.2D-16, -2.6D-17, 1.0D-15, r^2= 9.2D-01 + MO Center= -1.3D-15, -1.9D-16, -1.9D-15, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.645042 1 Ne s 2 -1.483797 1 Ne s 10 -0.564204 1 Ne dxx 13 -0.564204 1 Ne dyy 15 -0.564204 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.772586D+00 - MO Center= -2.3D-16, 2.4D-16, -1.8D-16, r^2= 4.1D-01 + MO Center= -7.2D-18, -1.4D-16, 5.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.399564 1 Ne dxy 12 -0.677435 1 Ne dxz - 14 0.530518 1 Ne dyz 15 0.315097 1 Ne dzz - 10 -0.184913 1 Ne dxx - + 14 1.227746 1 Ne dyz 11 0.813812 1 Ne dxy + 12 -0.611310 1 Ne dxz 13 -0.389724 1 Ne dyy + 10 0.210658 1 Ne dxx 15 0.179066 1 Ne dzz + Vector 11 Occ=0.000000D+00 E= 2.772586D+00 - MO Center= 9.5D-17, 4.5D-17, -1.3D-18, r^2= 4.1D-01 + MO Center= -6.3D-17, -9.9D-17, 5.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.499443 1 Ne dxz 14 0.599834 1 Ne dyz - 11 0.499258 1 Ne dxy 13 0.199266 1 Ne dyy - 10 -0.176265 1 Ne dxx - + 11 1.435802 1 Ne dxy 14 -0.781116 1 Ne dyz + 10 -0.328382 1 Ne dxx 13 0.190397 1 Ne dyy + Vector 12 Occ=0.000000D+00 E= 2.772586D+00 - MO Center= 4.7D-17, 1.7D-17, -7.1D-19, r^2= 4.1D-01 + MO Center= -1.4D-16, -5.8D-17, -1.6D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.128468 1 Ne dyz 11 -0.827725 1 Ne dxy - 10 -0.549563 1 Ne dxx 12 -0.367699 1 Ne dxz - 15 0.281322 1 Ne dzz 13 0.268241 1 Ne dyy - + 12 1.269195 1 Ne dxz 10 0.589138 1 Ne dxx + 11 0.502750 1 Ne dxy 15 -0.435359 1 Ne dzz + 13 -0.153778 1 Ne dyy + Vector 13 Occ=0.000000D+00 E= 2.772586D+00 - MO Center= 1.1D-16, -2.9D-17, 1.4D-16, r^2= 4.1D-01 + MO Center= -1.5D-17, -3.4D-19, 1.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.864216 1 Ne dzz 14 -0.766984 1 Ne dyz - 10 -0.525198 1 Ne dxx 12 0.344429 1 Ne dxz - 13 -0.339018 1 Ne dyy - + 12 0.994452 1 Ne dxz 10 -0.672203 1 Ne dxx + 14 0.661218 1 Ne dyz 15 0.568199 1 Ne dzz + Vector 14 Occ=0.000000D+00 E= 2.772586D+00 - MO Center= 2.8D-17, 4.9D-17, -3.3D-18, r^2= 4.1D-01 + MO Center= 3.7D-18, 9.7D-17, -1.8D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.869746 1 Ne dyy 14 -0.705015 1 Ne dyz - 10 -0.597399 1 Ne dxx 11 0.298331 1 Ne dxy - 15 -0.272348 1 Ne dzz 12 -0.197276 1 Ne dxz - + 13 0.881703 1 Ne dyy 15 -0.660687 1 Ne dzz + 14 0.655316 1 Ne dyz 10 -0.221016 1 Ne dxx + 12 -0.156301 1 Ne dxz + Vector 15 Occ=0.000000D+00 E= 5.024767D+00 - MO Center= -3.7D-17, 1.3D-17, 6.7D-17, r^2= 5.5D-01 + MO Center= -4.7D-17, -8.3D-18, -5.2D-17, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.621569 1 Ne s 10 -1.409348 1 Ne dxx 13 -1.409348 1 Ne dyy 15 -1.409348 1 Ne dzz 1 -0.447094 1 Ne s 2 0.415320 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 0.0 0.0 0.0 3.05E-4 3.08E-4 3.09E-4 4.42E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.80E-2 1.80E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 7 7 7 5.30E-2 5.80E-2 6.20E-2 6.22E-2 6.22E-2 6.22E-2 8.89E-3 0.0 0.0 0.0 +dft:xcrho 42 59 70 1.30E-2 1.50E-2 1.70E-2 1.53E-2 1.58E-2 1.64E-2 2.35E-4 0.0 0.0 0.0 +dft:tabcd 42 59 70 9.00E-3 9.75E-3 1.10E-2 1.03E-2 1.09E-2 1.20E-2 1.71E-4 0.0 0.0 0.0 +dft:ebf 42 59 70 7.00E-3 9.25E-3 1.10E-2 8.18E-3 8.66E-3 8.98E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 42 59 70 5.00E-3 5.00E-3 5.00E-3 5.60E-3 5.78E-3 6.01E-3 8.58E-5 0.0 0.0 0.0 +dft:diag 8 8 8 0.0 0.0 0.0 3.88E-4 3.89E-4 3.90E-4 4.87E-5 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 5.08E-5 5.29E-5 5.56E-5 7.94E-6 0.0 0.0 0.0 +dft:bld12 7 7 7 9.99E-4 1.00E-3 1.00E-3 6.54E-4 6.58E-4 6.61E-4 9.44E-5 0.0 0.0 0.0 +dft:diis 7 7 7 9.99E-4 1.00E-3 1.00E-3 2.43E-3 2.43E-3 2.43E-3 3.47E-4 0.0 0.0 0.0 +dft:fockb 7 7 7 5.40E-2 5.90E-2 6.30E-2 6.29E-2 6.29E-2 6.29E-2 8.98E-3 0.0 0.0 0.0 +dft:dgemm 57 57 57 0.0 7.50E-4 1.00E-3 1.39E-3 1.43E-3 1.45E-3 2.54E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 3.85E-3 3.88E-3 3.90E-3 3.90E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.90E-2 8.50E-2 9.10E-2 9.21E-2 9.21E-2 9.21E-2 9.21E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.60E-2 9.17E-2 9.80E-2 1.00E-1 1.00E-1 1.00E-1 1.00E-1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.47D+02 + with a timing overhead of 1.39D-04s - Task times cpu: 0.5s wall: 0.5s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F T T F 0.000000 1.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7221,12 +10198,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-L Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -7238,7 +10214,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7253,7 +10229,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7262,17 +10238,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-L Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -7281,167 +10252,277 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 2.1 + Time prior to 1st pass: 2.1 - Time after variat. SCF: 8.5 - Time prior to 1st pass: 8.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.4914095639 -1.28D+02 4.21D-03 4.76D-02 8.6 - d= 0,ls=0.0,diis 2 -128.4917806847 -3.71D-04 3.36D-03 6.26D-03 8.6 - d= 0,ls=0.0,diis 3 -128.4920143840 -2.34D-04 1.39D-03 2.88D-03 8.7 - d= 0,ls=0.0,diis 4 -128.4922266330 -2.12D-04 1.04D-05 2.04D-07 8.8 - d= 0,ls=0.0,diis 5 -128.4922266461 -1.30D-08 2.03D-07 3.47D-11 8.8 + d= 0,ls=0.0,diis 1 -128.4914095619 -1.28D+02 4.21D-03 4.76D-02 2.1 + d= 0,ls=0.0,diis 2 -128.4917806827 -3.71D-04 3.36D-03 6.26D-03 2.1 + d= 0,ls=0.0,diis 3 -128.4920143837 -2.34D-04 1.39D-03 2.88D-03 2.1 + d= 0,ls=0.0,diis 4 -128.4922266329 -2.12D-04 1.04D-05 2.04D-07 2.2 + d= 0,ls=0.0,diis 5 -128.4922266459 -1.30D-08 2.03D-07 3.47D-11 2.2 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.492226646071 - One electron energy = -182.379907572711 - Coulomb energy = 65.913139380219 - Exchange-Corr. energy = -12.025458453579 + Total DFT energy = -128.492226645879 + One electron energy = -182.379907571742 + Coulomb energy = 65.913139379303 + Exchange-Corr. energy = -12.025458453440 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999368847 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.072169D+01 - MO Center= -1.5D-18, 5.0D-21, -1.8D-18, r^2= 9.5D-03 + MO Center= 4.2D-19, 2.1D-18, -3.1D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999370 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.395698D+00 - MO Center= 1.1D-17, 3.3D-17, 1.0D-16, r^2= 2.7D-01 + MO Center= -5.7D-18, -1.8D-17, -2.5D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.581374 1 Ne s 3 0.496606 1 Ne s 1 -0.259543 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-4.719583D-01 - MO Center= -3.5D-17, -1.0D-16, -9.6D-18, r^2= 3.6D-01 + MO Center= 1.2D-16, 1.8D-16, 6.8D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.801761 1 Ne py 8 0.333320 1 Ne py - + 5 0.660835 1 Ne py 4 0.452861 1 Ne px + 8 0.274732 1 Ne py 7 0.188270 1 Ne px + Vector 4 Occ=2.000000D+00 E=-4.719583D-01 - MO Center= -5.8D-17, 2.7D-17, -1.2D-16, r^2= 3.6D-01 + MO Center= 2.4D-17, 3.9D-18, 1.1D-16, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.767763 1 Ne pz 9 0.319186 1 Ne pz - 4 0.232144 1 Ne px - + 6 0.735672 1 Ne pz 9 0.305844 1 Ne pz + 4 0.241361 1 Ne px 5 -0.209491 1 Ne py + Vector 5 Occ=2.000000D+00 E=-4.719583D-01 - MO Center= -3.2D-17, 1.6D-17, 5.2D-17, r^2= 3.6D-01 + MO Center= -6.1D-17, 5.3D-17, 4.0D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.767464 1 Ne px 7 0.319062 1 Ne px - 6 -0.231997 1 Ne pz - + 4 0.616455 1 Ne px 5 -0.403441 1 Ne py + 6 -0.317132 1 Ne pz 7 0.256282 1 Ne px + 8 -0.167725 1 Ne py + Vector 6 Occ=0.000000D+00 E= 8.678918D-01 - MO Center= 3.0D-17, -3.0D-17, -2.6D-17, r^2= 1.1D+00 + MO Center= -2.7D-15, -1.8D-15, 3.4D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.061726 1 Ne py 5 -0.779811 1 Ne py - + 7 0.893850 1 Ne px 4 -0.656511 1 Ne px + 8 0.597009 1 Ne py 5 -0.438488 1 Ne py + Vector 7 Occ=0.000000D+00 E= 8.678918D-01 - MO Center= 9.3D-16, 1.9D-16, -1.1D-15, r^2= 1.1D+00 + MO Center= 6.4D-16, -9.3D-16, -2.6D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.832055 1 Ne pz 7 -0.660030 1 Ne px - 6 -0.611124 1 Ne pz 4 0.484776 1 Ne px - 8 -0.165953 1 Ne py - + 8 0.876528 1 Ne py 5 -0.643788 1 Ne py + 7 -0.582898 1 Ne px 4 0.428124 1 Ne px + 9 0.217776 1 Ne pz 6 -0.159951 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 8.678918D-01 - MO Center= 1.9D-16, -1.4D-18, 1.6D-16, r^2= 1.1D+00 + MO Center= -1.8D-16, 2.9D-16, -1.7D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.844450 1 Ne px 9 0.664610 1 Ne pz - 4 -0.620228 1 Ne px 6 -0.488140 1 Ne pz - + 9 1.052598 1 Ne pz 6 -0.773107 1 Ne pz + 8 -0.175433 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.100949D+00 - MO Center= -8.5D-16, -1.2D-16, 7.3D-16, r^2= 9.3D-01 + MO Center= 2.1D-15, 2.3D-15, 1.8D-15, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.634531 1 Ne s 2 -1.471983 1 Ne s 10 -0.550490 1 Ne dxx 13 -0.550490 1 Ne dyy 15 -0.550490 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.713921D+00 - MO Center= 5.3D-17, 4.8D-17, 1.5D-16, r^2= 4.1D-01 + MO Center= -3.3D-17, -2.3D-18, 6.7D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.838613 1 Ne dxz 15 -0.755795 1 Ne dzz - 11 0.654268 1 Ne dxy 10 0.562456 1 Ne dxx - 13 0.193340 1 Ne dyy - + 14 1.157042 1 Ne dyz 11 0.770342 1 Ne dxy + 10 -0.587452 1 Ne dxx 13 0.383777 1 Ne dyy + 15 0.203675 1 Ne dzz + Vector 11 Occ=0.000000D+00 E= 2.713921D+00 - MO Center= 9.3D-17, -7.2D-17, 9.9D-17, r^2= 4.1D-01 + MO Center= -1.9D-16, -1.1D-16, -3.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.136776 1 Ne dxz 14 -0.831063 1 Ne dyz - 11 -0.780152 1 Ne dxy 13 -0.365392 1 Ne dyy - 15 0.227148 1 Ne dzz - + 14 0.955488 1 Ne dyz 10 0.705027 1 Ne dxx + 12 0.573077 1 Ne dxz 13 -0.572017 1 Ne dyy + 11 0.273332 1 Ne dxy + Vector 12 Occ=0.000000D+00 E= 2.713921D+00 - MO Center= -2.1D-16, 2.3D-16, -5.8D-17, r^2= 4.1D-01 + MO Center= 5.6D-17, 6.4D-17, -1.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.142281 1 Ne dxy 15 0.612132 1 Ne dzz - 12 0.548790 1 Ne dxz 13 -0.478255 1 Ne dyy - 14 0.388987 1 Ne dyz - + 15 0.889470 1 Ne dzz 11 -0.713099 1 Ne dxy + 13 -0.546616 1 Ne dyy 10 -0.342853 1 Ne dxx + 12 0.214742 1 Ne dxz 14 0.174317 1 Ne dyz + Vector 13 Occ=0.000000D+00 E= 2.713921D+00 - MO Center= -1.5D-16, -3.3D-17, 6.5D-17, r^2= 4.1D-01 + MO Center= -1.2D-16, 5.4D-17, 5.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.837079 1 Ne dxz 14 0.810593 1 Ne dyz - 10 -0.633280 1 Ne dxx 13 0.585133 1 Ne dyy - 11 -0.388269 1 Ne dxy - + 11 1.159124 1 Ne dxy 12 -0.838055 1 Ne dxz + 13 -0.475126 1 Ne dyy 14 -0.462979 1 Ne dyz + 15 0.362573 1 Ne dzz + Vector 14 Occ=0.000000D+00 E= 2.713921D+00 - MO Center= -5.3D-17, 1.9D-16, -4.3D-17, r^2= 4.1D-01 + MO Center= 1.0D-16, -2.0D-17, 6.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.217468 1 Ne dyz 11 -0.712556 1 Ne dxy - 13 -0.507937 1 Ne dyy 10 0.495546 1 Ne dxx - + 12 1.386737 1 Ne dxz 14 -0.709621 1 Ne dyz + 11 0.692664 1 Ne dxy 10 -0.166197 1 Ne dxx + Vector 15 Occ=0.000000D+00 E= 4.970407D+00 - MO Center= 3.3D-17, 9.6D-18, 6.1D-17, r^2= 5.6D-01 + MO Center= 5.1D-17, 1.5D-17, 5.0D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.643532 1 Ne s 10 -1.414735 1 Ne dxx 13 -1.414735 1 Ne dyy 15 -1.414735 1 Ne dzz 1 -0.439319 1 Ne s 2 0.397560 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.14E-4 2.15E-4 2.16E-4 4.31E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 4.10E-2 4.32E-2 4.50E-2 4.52E-2 4.52E-2 4.52E-2 9.04E-3 0.0 0.0 0.0 +dft:xcrho 30 42 50 1.10E-2 1.17E-2 1.30E-2 1.11E-2 1.13E-2 1.18E-2 2.35E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 6.00E-3 8.25E-3 1.00E-2 7.41E-3 7.63E-3 8.05E-3 1.61E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 6.00E-3 7.25E-3 8.00E-3 6.00E-3 6.21E-3 6.64E-3 1.33E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.00E-3 2.50E-3 4.00E-3 3.96E-3 4.10E-3 4.31E-3 8.62E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 2.88E-4 2.89E-4 2.90E-4 4.84E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.81E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 4.72E-4 4.73E-4 4.75E-4 9.50E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.68E-3 1.68E-3 1.68E-3 3.35E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 4.10E-2 4.32E-2 4.50E-2 4.56E-2 4.56E-2 4.56E-2 9.12E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.00E-3 1.03E-3 1.05E-3 2.55E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.50E-3 4.00E-3 3.96E-3 4.00E-3 4.01E-3 4.01E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.80E-2 6.95E-2 7.10E-2 7.33E-2 7.33E-2 7.33E-2 7.33E-2 0.0 0.0 0.0 +dft:total 1 1 1 7.30E-2 7.67E-2 7.90E-2 8.35E-2 8.35E-2 8.35E-2 8.35E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 1.24D-04s - Task times cpu: 0.4s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.540000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F T T F 0.000000 1.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7459,12 +10540,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -7476,7 +10557,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7491,7 +10572,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7500,18 +10581,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.54000002 Hartree-Fock Exchange - 1.00000000 M06-2X Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -7520,171 +10595,270 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 2.2 + Time prior to 1st pass: 2.2 - Time after variat. SCF: 8.9 - Time prior to 1st pass: 8.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.4906581030 -1.28D+02 7.56D-03 3.26D-02 9.0 - d= 0,ls=0.0,diis 2 -128.4913242927 -6.66D-04 3.20D-03 1.30D-02 9.0 - d= 0,ls=0.0,diis 3 -128.4922171268 -8.93D-04 4.61D-04 3.49D-04 9.1 - d= 0,ls=0.0,diis 4 -128.4922399603 -2.28D-05 1.77D-05 2.66D-07 9.2 - d= 0,ls=0.0,diis 5 -128.4922399770 -1.67D-08 2.06D-07 8.05D-11 9.2 + d= 0,ls=0.0,diis 1 -128.4906578432 -1.28D+02 7.56D-03 3.26D-02 2.2 + d= 0,ls=0.0,diis 2 -128.4913240332 -6.66D-04 3.20D-03 1.30D-02 2.2 + d= 0,ls=0.0,diis 3 -128.4922168687 -8.93D-04 4.61D-04 3.49D-04 2.2 + d= 0,ls=0.0,diis 4 -128.4922397023 -2.28D-05 1.77D-05 2.66D-07 2.2 + d= 0,ls=0.0,diis 5 -128.4922397189 -1.67D-08 2.06D-07 8.05D-11 2.2 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.492239976961 - One electron energy = -182.245632940665 - Coulomb energy = 65.759254815795 - Exchange-Corr. energy = -12.005861852092 + Total DFT energy = -128.492239718926 + One electron energy = -182.245632819114 + Coulomb energy = 65.759254676337 + Exchange-Corr. energy = -12.005861576150 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999364515 - Total iterative time = 0.4s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.155175D+01 - MO Center= 1.7D-18, -7.6D-18, -1.3D-18, r^2= 9.5D-03 + MO Center= -2.0D-18, -3.6D-18, 2.9D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999937 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.585928D+00 - MO Center= -3.7D-17, 6.6D-17, 8.7D-17, r^2= 2.8D-01 + + Vector 2 Occ=2.000000D+00 E=-1.585927D+00 + MO Center= 2.1D-17, 4.4D-17, -1.3D-17, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.563907 1 Ne s 3 0.522616 1 Ne s 1 -0.257749 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-6.474763D-01 - MO Center= 6.4D-17, 5.4D-17, -1.5D-17, r^2= 3.6D-01 + MO Center= 2.4D-17, -2.5D-17, -5.8D-19, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.722853 1 Ne px 7 0.301826 1 Ne px - 5 0.291075 1 Ne py 6 -0.186553 1 Ne pz - + 6 0.793120 1 Ne pz 9 0.331165 1 Ne pz + Vector 4 Occ=2.000000D+00 E=-6.474763D-01 - MO Center= -9.2D-17, -2.8D-17, 2.4D-17, r^2= 3.6D-01 + MO Center= 1.2D-17, -4.3D-17, 2.3D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.709362 1 Ne py 6 0.310897 1 Ne pz - 8 0.296193 1 Ne py 4 -0.205407 1 Ne px - + 5 0.797041 1 Ne py 8 0.332803 1 Ne py + Vector 5 Occ=2.000000D+00 E=-6.474763D-01 - MO Center= 1.0D-17, -3.5D-18, -4.7D-18, r^2= 3.6D-01 + MO Center= 7.1D-18, -1.7D-17, 2.7D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.714551 1 Ne pz 9 0.298360 1 Ne pz - 4 0.278091 1 Ne px 5 -0.232646 1 Ne py - + 4 0.796991 1 Ne px 7 0.332782 1 Ne px + Vector 6 Occ=0.000000D+00 E= 9.345646D-01 - MO Center= 2.4D-17, -1.2D-16, 1.0D-17, r^2= 1.1D+00 + MO Center= -1.1D-16, -9.8D-17, 5.8D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.034507 1 Ne py 5 -0.760863 1 Ne py - 7 -0.278400 1 Ne px 4 0.204758 1 Ne px - + 8 1.059725 1 Ne py 5 -0.779411 1 Ne py + 9 -0.156787 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 9.345646D-01 - MO Center= -3.8D-16, -1.2D-16, 5.4D-17, r^2= 1.1D+00 + MO Center= -9.8D-17, 8.3D-18, -5.5D-18, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.007755 1 Ne px 4 -0.741188 1 Ne px - 9 -0.278137 1 Ne pz 8 0.248640 1 Ne py - 6 0.204566 1 Ne pz 5 -0.182870 1 Ne py - + 7 1.071133 1 Ne px 4 -0.787801 1 Ne px + Vector 8 Occ=0.000000D+00 E= 9.345646D-01 - MO Center= 1.9D-17, 3.0D-17, 6.2D-17, r^2= 1.1D+00 + MO Center= 1.2D-17, 2.7D-18, 1.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.034578 1 Ne pz 6 -0.760915 1 Ne pz - 7 0.248346 1 Ne px 4 -0.182654 1 Ne px - 8 0.150751 1 Ne py - + 9 1.062706 1 Ne pz 6 -0.781603 1 Ne pz + 8 0.158546 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.212648D+00 - MO Center= 4.4D-16, 2.3D-16, -2.7D-16, r^2= 9.3D-01 + MO Center= 6.1D-17, 1.1D-16, 5.5D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.655121 1 Ne s 2 -1.474459 1 Ne s 10 -0.564736 1 Ne dxx 13 -0.564736 1 Ne dyy 15 -0.564736 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.806269D+00 - MO Center= -2.6D-18, -7.2D-17, 1.3D-16, r^2= 4.1D-01 + MO Center= 4.4D-17, 9.3D-17, 2.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.386032 1 Ne dxz 14 -0.610279 1 Ne dyz - 11 -0.563278 1 Ne dxy 13 -0.359389 1 Ne dyy - 10 0.200369 1 Ne dxx 15 0.159020 1 Ne dzz - + 14 1.466187 1 Ne dyz 12 0.678103 1 Ne dxz + 13 -0.346207 1 Ne dyy 15 0.260844 1 Ne dzz + Vector 11 Occ=0.000000D+00 E= 2.806269D+00 - MO Center= -2.4D-17, 9.5D-17, -2.6D-17, r^2= 4.1D-01 + MO Center= 3.1D-17, 3.5D-17, 1.8D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.842893 1 Ne dyy 11 0.788069 1 Ne dxy - 15 0.560378 1 Ne dzz 14 0.380639 1 Ne dyz - 10 0.282515 1 Ne dxx 12 -0.159515 1 Ne dxz - + 10 0.968093 1 Ne dxx 13 -0.601110 1 Ne dyy + 15 -0.366984 1 Ne dzz 11 -0.271215 1 Ne dxy + 14 -0.196504 1 Ne dyz + Vector 12 Occ=0.000000D+00 E= 2.806269D+00 - MO Center= -6.6D-17, 9.2D-17, 7.7D-17, r^2= 4.1D-01 + MO Center= 6.3D-17, -3.6D-18, 8.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.422566 1 Ne dxy 12 0.687281 1 Ne dxz - 15 -0.327529 1 Ne dzz 13 0.318978 1 Ne dyy - 14 -0.292853 1 Ne dyz - + 12 1.262097 1 Ne dxz 11 -1.001432 1 Ne dxy + 14 -0.609863 1 Ne dyz + Vector 13 Occ=0.000000D+00 E= 2.806269D+00 - MO Center= 3.6D-17, -4.7D-17, 5.3D-17, r^2= 4.1D-01 + MO Center= 1.3D-16, -1.9D-16, -1.1D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.224115 1 Ne dyz 10 0.583089 1 Ne dxx - 15 -0.556019 1 Ne dzz 12 0.404895 1 Ne dxz - 11 -0.194520 1 Ne dxy - + 11 0.865334 1 Ne dxy 15 0.691406 1 Ne dzz + 14 -0.655035 1 Ne dyz 13 -0.633184 1 Ne dyy + 12 0.239624 1 Ne dxz + Vector 14 Occ=0.000000D+00 E= 2.806269D+00 - MO Center= -9.8D-17, 3.0D-18, 6.3D-17, r^2= 4.1D-01 + MO Center= 8.3D-17, 5.1D-17, -2.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.947867 1 Ne dyz 10 -0.734828 1 Ne dxx - 12 0.645891 1 Ne dxz 15 0.494223 1 Ne dzz - 13 0.240604 1 Ne dyy - + 11 1.083823 1 Ne dxy 12 0.931916 1 Ne dxz + 15 -0.556618 1 Ne dzz 13 0.342941 1 Ne dyy + 10 0.213677 1 Ne dxx + Vector 15 Occ=0.000000D+00 E= 4.934136D+00 - MO Center= 3.0D-18, 2.0D-17, 4.0D-17, r^2= 5.5D-01 + MO Center= -2.5D-17, 1.8D-17, 9.9D-19, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.617792 1 Ne s 10 -1.409126 1 Ne dxx 13 -1.409126 1 Ne dyy 15 -1.409126 1 Ne dzz 1 -0.439092 1 Ne s 2 0.413261 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.17E-4 2.19E-4 2.20E-4 4.39E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 4.40E-2 4.55E-2 4.70E-2 4.56E-2 4.56E-2 4.56E-2 9.13E-3 0.0 0.0 0.0 +dft:xcrho 25 42 50 1.00E-2 1.15E-2 1.30E-2 1.11E-2 1.14E-2 1.19E-2 2.37E-4 0.0 0.0 0.0 +dft:tabcd 25 42 50 5.00E-3 6.50E-3 8.00E-3 7.41E-3 7.78E-3 8.34E-3 1.67E-4 0.0 0.0 0.0 +dft:ebf 25 42 50 3.00E-3 6.00E-3 1.00E-2 6.03E-3 6.24E-3 6.48E-3 1.30E-4 0.0 0.0 0.0 +dft:excf 25 42 50 2.00E-3 3.25E-3 4.00E-3 2.31E-3 2.38E-3 2.44E-3 4.87E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 2.86E-4 2.86E-4 2.87E-4 4.78E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.65E-5 3.77E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 4.66E-4 4.68E-4 4.70E-4 9.40E-5 0.0 0.0 0.0 +dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 1.67E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 4.40E-2 4.55E-2 4.70E-2 4.61E-2 4.61E-2 4.61E-2 9.21E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.04E-3 1.08E-3 1.13E-3 2.76E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 3.76E-3 3.80E-3 3.81E-3 3.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.80E-2 7.05E-2 7.30E-2 7.37E-2 7.37E-2 7.37E-2 7.37E-2 0.0 0.0 0.0 +dft:total 1 1 1 7.40E-2 7.72E-2 8.00E-2 8.19E-2 8.19E-2 8.19E-2 8.19E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 7.47D-05s - Task times cpu: 0.4s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F T T F 0.000000 1.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7702,12 +10876,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-HF Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -7719,7 +10892,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7734,7 +10907,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7743,17 +10916,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-HF Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -7762,174 +10930,277 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 2.3 + Time prior to 1st pass: 2.3 - Time after variat. SCF: 9.3 - Time prior to 1st pass: 9.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -116.4111204152 -1.16D+02 1.99D-01 1.13D+01 9.4 - d= 0,ls=0.0,diis 2 -114.2139613375 2.20D+00 1.71D-01 4.00D+01 9.4 - d= 0,ls=0.0,diis 3 -116.7828430829 -2.57D+00 2.51D-02 1.68D+00 9.5 - d= 0,ls=0.0,diis 4 -116.8881818154 -1.05D-01 4.25D-03 6.07D-02 9.6 - d= 0,ls=0.0,diis 5 -116.8908871063 -2.71D-03 6.28D-03 2.20D-02 9.6 + d= 0,ls=0.0,diis 1 -116.4111204157 -1.16D+02 1.99D-01 1.13D+01 2.3 + d= 0,ls=0.0,diis 2 -114.2139613334 2.20D+00 1.71D-01 4.00D+01 2.3 + d= 0,ls=0.0,diis 3 -116.7828430841 -2.57D+00 2.51D-02 1.68D+00 2.3 + d= 0,ls=0.0,diis 4 -116.8881818170 -1.05D-01 4.25D-03 6.07D-02 2.3 + d= 0,ls=0.0,diis 5 -116.8908871080 -2.71D-03 6.28D-03 2.20D-02 2.3 Resetting Diis - d= 0,ls=0.0,diis 6 -116.8924123346 -1.53D-03 1.16D-04 3.01D-05 9.7 - d= 0,ls=0.0,diis 7 -116.8924140706 -1.74D-06 1.94D-04 5.27D-06 9.8 - d= 0,ls=0.0,diis 8 -116.8924122615 1.81D-06 1.16D-04 3.74D-05 9.8 - d= 0,ls=0.0,diis 9 -116.8924144408 -2.18D-06 7.87D-06 1.10D-07 9.9 - d= 0,ls=0.0,diis 10 -116.8924144481 -7.23D-09 2.42D-07 1.12D-10 10.0 + d= 0,ls=0.0,diis 6 -116.8924123344 -1.53D-03 1.16D-04 3.01D-05 2.3 + d= 0,ls=0.0,diis 7 -116.8924140704 -1.74D-06 1.94D-04 5.27D-06 2.3 + d= 0,ls=0.0,diis 8 -116.8924122613 1.81D-06 1.16D-04 3.74D-05 2.3 + d= 0,ls=0.0,diis 9 -116.8924144406 -2.18D-06 7.87D-06 1.10D-07 2.4 + d= 0,ls=0.0,diis 10 -116.8924144479 -7.23D-09 2.42D-07 1.12D-10 2.4 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -116.892414448058 - One electron energy = -176.639251228213 - Coulomb energy = 59.774909480928 - Exchange-Corr. energy = -0.028072700772 + Total DFT energy = -116.892414447858 + One electron energy = -176.639251228325 + Coulomb energy = 59.774909481228 + Exchange-Corr. energy = -0.028072700762 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999998767886 - Total iterative time = 0.7s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-2.726503D+01 - MO Center= 7.9D-18, -1.7D-17, 6.2D-19, r^2= 1.0D-02 + MO Center= -3.4D-18, -9.3D-19, -3.3D-18, r^2= 1.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.986992 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-5.224284D-01 - MO Center= -2.1D-17, 8.2D-17, 3.3D-17, r^2= 3.2D-01 + MO Center= 4.1D-17, -3.2D-17, -2.6D-18, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.705034 1 Ne s 2 0.432330 1 Ne s 1 -0.265032 1 Ne s - + Vector 3 Occ=2.000000D+00 E= 8.422195D-02 - MO Center= 4.8D-17, -2.5D-18, 6.1D-17, r^2= 4.7D-01 + MO Center= -1.0D-17, -2.1D-19, 1.4D-17, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.691493 1 Ne px 7 0.462629 1 Ne px - + 4 0.694334 1 Ne px 7 0.464529 1 Ne px + Vector 4 Occ=2.000000D+00 E= 8.422195D-02 - MO Center= -1.8D-17, -9.2D-17, -4.1D-17, r^2= 4.7D-01 + MO Center= -3.9D-17, -2.0D-17, -4.7D-17, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.694707 1 Ne py 8 0.464779 1 Ne py - + 5 0.691866 1 Ne py 8 0.462878 1 Ne py + Vector 5 Occ=2.000000D+00 E= 8.422195D-02 - MO Center= 1.8D-17, 1.9D-17, -5.8D-18, r^2= 4.7D-01 + MO Center= -1.9D-18, 5.3D-17, -1.2D-17, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.692802 1 Ne pz 9 0.463504 1 Ne pz - + 6 0.690094 1 Ne pz 9 0.461693 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 1.056351D+00 - MO Center= 3.1D-17, 1.3D-17, -1.3D-17, r^2= 1.0D+00 + MO Center= 4.9D-17, 1.0D-16, 2.4D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.946338 1 Ne px 4 -0.816654 1 Ne px - 9 -0.377739 1 Ne pz 6 0.325975 1 Ne pz - + 8 0.725509 1 Ne py 7 0.645760 1 Ne px + 5 -0.626087 1 Ne py 4 -0.557267 1 Ne px + 9 0.325891 1 Ne pz 6 -0.281232 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 1.056351D+00 - MO Center= -2.0D-17, 1.4D-16, -2.8D-17, r^2= 1.0D+00 + MO Center= -1.9D-16, 2.0D-16, -4.9D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.924515 1 Ne py 5 -0.797822 1 Ne py - 9 -0.364217 1 Ne pz 6 0.314306 1 Ne pz - 7 -0.249382 1 Ne px 4 0.215207 1 Ne px - + 7 0.711566 1 Ne px 8 -0.714545 1 Ne py + 4 -0.614055 1 Ne px 5 0.616625 1 Ne py + 9 0.180759 1 Ne pz 6 -0.155989 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 1.056351D+00 - MO Center= 1.8D-16, 2.2D-16, 5.1D-16, r^2= 1.0D+00 + MO Center= -1.1D-16, -7.7D-17, 2.6D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.879905 1 Ne pz 6 -0.759325 1 Ne pz - 8 0.428384 1 Ne py 5 -0.369679 1 Ne py - 7 0.303032 1 Ne px 4 -0.261505 1 Ne px - + 9 0.954304 1 Ne pz 6 -0.823528 1 Ne pz + 7 -0.355306 1 Ne px 4 0.306616 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.375720D+00 - MO Center= -3.3D-16, -4.0D-16, -4.8D-16, r^2= 8.8D-01 + MO Center= 1.5D-16, -2.4D-16, -3.9D-16, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.582021 1 Ne s 2 -1.519474 1 Ne s 10 -0.552376 1 Ne dxx 13 -0.552376 1 Ne dyy 15 -0.552376 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.883619D+00 - MO Center= 5.0D-18, -7.0D-17, -5.3D-17, r^2= 4.1D-01 + MO Center= 5.6D-17, -1.1D-17, 4.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.547758 1 Ne dxz 11 0.501218 1 Ne dxy - 13 0.300032 1 Ne dyy 15 -0.260867 1 Ne dzz - 14 -0.184439 1 Ne dyz - + 11 1.374569 1 Ne dxy 14 1.019389 1 Ne dyz + Vector 11 Occ=0.000000D+00 E= 2.883619D+00 - MO Center= -7.0D-17, 1.1D-16, -9.9D-18, r^2= 4.1D-01 + MO Center= 3.7D-17, 1.4D-16, -7.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.204598 1 Ne dxy 14 0.825905 1 Ne dyz - 10 -0.505064 1 Ne dxx 12 -0.316484 1 Ne dxz - 15 0.271197 1 Ne dzz 13 0.233867 1 Ne dyy - + 12 1.052607 1 Ne dxz 13 -0.662212 1 Ne dyy + 11 -0.607764 1 Ne dxy 14 0.443598 1 Ne dyz + 10 0.381823 1 Ne dxx 15 0.280388 1 Ne dzz + Vector 12 Occ=0.000000D+00 E= 2.883619D+00 - MO Center= -7.0D-17, -1.7D-17, 1.2D-16, r^2= 4.1D-01 + MO Center= 3.6D-18, -1.9D-17, 4.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.215125 1 Ne dyz 11 -0.947177 1 Ne dxy - 12 0.582799 1 Ne dxz 15 0.303536 1 Ne dzz - 10 -0.202438 1 Ne dxx - + 14 1.240633 1 Ne dyz 12 -0.852991 1 Ne dxz + 11 -0.839210 1 Ne dxy + Vector 13 Occ=0.000000D+00 E= 2.883619D+00 - MO Center= -1.8D-19, 1.7D-16, -4.4D-17, r^2= 4.1D-01 + MO Center= -6.9D-17, 2.1D-17, 1.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.919272 1 Ne dyy 11 -0.573601 1 Ne dxy - 15 -0.496017 1 Ne dzz 10 -0.423255 1 Ne dxx - 12 -0.360969 1 Ne dxz - + 15 0.938225 1 Ne dzz 10 -0.754153 1 Ne dxx + 13 -0.184073 1 Ne dyy 14 -0.152234 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.883619D+00 - MO Center= 1.0D-16, 2.8D-17, 5.0D-17, r^2= 4.1D-01 + MO Center= -5.7D-17, 9.5D-17, 7.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.898405 1 Ne dyz 10 0.723361 1 Ne dxx - 15 -0.721272 1 Ne dzz 11 0.267509 1 Ne dxy - 12 -0.185285 1 Ne dxz - + 12 1.070586 1 Ne dxz 13 0.707818 1 Ne dyy + 10 -0.522558 1 Ne dxx 14 0.449132 1 Ne dyz + 11 -0.187984 1 Ne dxy 15 -0.185260 1 Ne dzz + Vector 15 Occ=0.000000D+00 E= 4.892264D+00 - MO Center= 2.8D-18, -8.0D-18, 3.2D-17, r^2= 5.5D-01 + MO Center= 1.6D-17, -1.3D-17, -6.6D-18, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.647795 1 Ne s 10 -1.413722 1 Ne dxx 13 -1.413722 1 Ne dyy 15 -1.413722 1 Ne dzz 1 -0.462134 1 Ne s 2 0.407566 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 10 10 10 9.99E-4 1.00E-3 1.00E-3 4.43E-4 4.44E-4 4.46E-4 4.46E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 10 10 10 7.80E-2 8.02E-2 8.40E-2 8.77E-2 8.77E-2 8.77E-2 8.77E-3 0.0 0.0 0.0 +dft:xcrho 50 85 100 1.90E-2 2.22E-2 2.50E-2 2.20E-2 2.26E-2 2.36E-2 2.36E-4 0.0 0.0 0.0 +dft:tabcd 50 85 100 1.30E-2 1.40E-2 1.50E-2 1.48E-2 1.53E-2 1.60E-2 1.60E-4 0.0 0.0 0.0 +dft:ebf 50 85 100 1.10E-2 1.42E-2 1.80E-2 1.19E-2 1.23E-2 1.28E-2 1.28E-4 0.0 0.0 0.0 +dft:excf 50 85 100 5.00E-3 8.00E-3 1.00E-2 7.89E-3 8.18E-3 8.42E-3 8.42E-5 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.44E-4 5.45E-4 5.45E-4 4.95E-5 0.0 0.0 0.0 +dft:vcoul 10 10 10 0.0 0.0 0.0 6.99E-5 7.31E-5 7.49E-5 7.49E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 9.33E-4 9.34E-4 9.36E-4 9.36E-5 0.0 0.0 0.0 +dft:diis 10 10 10 4.00E-3 4.50E-3 5.00E-3 3.36E-3 3.36E-3 3.37E-3 3.37E-4 0.0 0.0 0.0 +dft:fockb 10 10 10 7.90E-2 8.12E-2 8.50E-2 8.86E-2 8.86E-2 8.86E-2 8.86E-3 0.0 0.0 0.0 +dft:dgemm 81 81 81 2.00E-3 2.00E-3 2.00E-3 1.96E-3 2.01E-3 2.03E-3 2.51E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 4.00E-3 3.81E-3 3.85E-3 3.86E-3 3.86E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.96D+02 + with a timing overhead of 2.48D-04s - Task times cpu: 0.7s wall: 0.7s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.522300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F T T F 0.000000 1.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7947,12 +11218,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -7964,7 +11235,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7979,7 +11250,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7988,18 +11259,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.52230000 Hartree-Fock Exchange - 1.00000000 M08-HX Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -8008,168 +11273,271 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 2.4 + Time prior to 1st pass: 2.4 - Time after variat. SCF: 10.0 - Time prior to 1st pass: 10.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.6646521035 -1.29D+02 1.53D-02 1.73D-01 10.1 - d= 0,ls=0.0,diis 2 -128.6686861627 -4.03D-03 4.75D-03 1.40D-02 10.2 - d= 0,ls=0.0,diis 3 -128.6692493192 -5.63D-04 1.93D-03 6.73D-03 10.3 - d= 0,ls=0.0,diis 4 -128.6696903362 -4.41D-04 6.71D-05 2.93D-06 10.3 - d= 0,ls=0.0,diis 5 -128.6696905255 -1.89D-07 6.34D-07 8.38D-10 10.4 + d= 0,ls=0.0,diis 1 -128.6646521035 -1.29D+02 1.53D-02 1.73D-01 2.4 + d= 0,ls=0.0,diis 2 -128.6686861628 -4.03D-03 4.75D-03 1.40D-02 2.4 + d= 0,ls=0.0,diis 3 -128.6692493191 -5.63D-04 1.93D-03 6.73D-03 2.4 + d= 0,ls=0.0,diis 4 -128.6696903360 -4.41D-04 6.71D-05 2.93D-06 2.4 + d= 0,ls=0.0,diis 5 -128.6696905254 -1.89D-07 6.34D-07 8.38D-10 2.4 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.669690525528 - One electron energy = -182.254439846950 - Coulomb energy = 65.765454477989 - Exchange-Corr. energy = -12.180705156566 + Total DFT energy = -128.669690525370 + One electron energy = -182.254439847093 + Coulomb energy = 65.765454478342 + Exchange-Corr. energy = -12.180705156618 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999378692 - Total iterative time = 0.4s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.153327D+01 - MO Center= -1.9D-18, 3.4D-18, -2.2D-18, r^2= 9.5D-03 + MO Center= -5.7D-18, -1.2D-17, 8.7D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.998563 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.536300D+00 - MO Center= 9.1D-17, -2.3D-17, 1.1D-17, r^2= 2.8D-01 + MO Center= 4.8D-17, 2.1D-17, 2.5D-17, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.576430 1 Ne s 2 0.542274 1 Ne s 1 -0.261328 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-6.530443D-01 - MO Center= 8.1D-18, 1.0D-17, 5.5D-17, r^2= 3.5D-01 + MO Center= -2.7D-18, -2.7D-17, -6.5D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.784979 1 Ne pz 9 0.322873 1 Ne pz - 5 -0.162887 1 Ne py - + 5 0.615677 1 Ne py 6 0.509271 1 Ne pz + 8 0.253237 1 Ne py 9 0.209471 1 Ne pz + Vector 4 Occ=2.000000D+00 E=-6.530443D-01 - MO Center= -6.6D-17, 3.6D-17, 1.3D-17, r^2= 3.5D-01 + MO Center= -1.1D-17, 1.4D-17, 3.0D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.779927 1 Ne px 7 0.320795 1 Ne px - 5 -0.170000 1 Ne py - + 4 0.759935 1 Ne px 7 0.312572 1 Ne px + 6 -0.246106 1 Ne pz + Vector 5 Occ=2.000000D+00 E=-6.530443D-01 - MO Center= 1.7D-17, -1.6D-17, -1.8D-17, r^2= 3.5D-01 + MO Center= -2.8D-17, -5.9D-19, -2.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.768850 1 Ne py 8 0.316239 1 Ne py - 4 0.185575 1 Ne px - + 6 0.571522 1 Ne pz 5 -0.508931 1 Ne py + 4 0.246807 1 Ne px 9 0.235075 1 Ne pz + 8 -0.209331 1 Ne py + Vector 6 Occ=0.000000D+00 E= 9.040290D-01 - MO Center= -4.1D-17, -6.1D-17, -1.8D-16, r^2= 1.1D+00 + MO Center= -1.8D-17, 1.3D-16, 5.1D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.929579 1 Ne pz 6 -0.680461 1 Ne pz - 8 0.534433 1 Ne py 5 -0.391210 1 Ne py - + 8 1.003719 1 Ne py 5 -0.734732 1 Ne py + 9 0.386917 1 Ne pz 6 -0.283227 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 9.040290D-01 - MO Center= 3.0D-17, 1.6D-16, -1.1D-16, r^2= 1.1D+00 + MO Center= -1.1D-16, -6.7D-17, 1.9D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.916139 1 Ne py 5 -0.670623 1 Ne py - 9 -0.541453 1 Ne pz 6 0.396349 1 Ne pz - 7 0.157554 1 Ne px - + 9 0.894274 1 Ne pz 6 -0.654617 1 Ne pz + 7 -0.492795 1 Ne px 4 0.360731 1 Ne px + 8 -0.338724 1 Ne py 5 0.247949 1 Ne py + Vector 8 Occ=0.000000D+00 E= 9.040290D-01 - MO Center= -6.6D-17, 3.2D-17, -3.7D-17, r^2= 1.1D+00 + MO Center= 2.0D-16, -4.8D-17, 6.2D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.060619 1 Ne px 4 -0.776383 1 Ne px - 8 -0.179932 1 Ne py - + 7 0.956195 1 Ne px 4 -0.699944 1 Ne px + 9 0.455934 1 Ne pz 6 -0.333748 1 Ne pz + 8 -0.187405 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.211443D+00 - MO Center= -6.2D-17, -1.1D-16, 2.3D-16, r^2= 9.2D-01 + MO Center= -1.8D-17, -4.9D-18, -3.7D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.615109 1 Ne s 2 -1.488010 1 Ne s 10 -0.547884 1 Ne dxx 13 -0.547884 1 Ne dyy 15 -0.547884 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.817504D+00 - MO Center= 2.6D-18, 1.7D-18, 7.9D-18, r^2= 4.1D-01 + MO Center= -1.7D-16, 3.1D-17, 3.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.821501 1 Ne dzz 13 0.786317 1 Ne dyy - 12 0.445299 1 Ne dxz 11 -0.335540 1 Ne dxy - 14 -0.316743 1 Ne dyz - + 10 0.958832 1 Ne dxx 13 -0.717867 1 Ne dyy + 15 -0.240966 1 Ne dzz + Vector 11 Occ=0.000000D+00 E= 2.817504D+00 - MO Center= 5.1D-17, -5.1D-17, 4.9D-17, r^2= 4.1D-01 + MO Center= -1.3D-17, -8.0D-17, 7.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.923763 1 Ne dxx 13 -0.607602 1 Ne dyy - 12 0.486815 1 Ne dxz 15 -0.316161 1 Ne dzz - 11 -0.297366 1 Ne dxy 14 -0.172135 1 Ne dyz - + 14 1.714177 1 Ne dyz 12 0.214082 1 Ne dxz + Vector 12 Occ=0.000000D+00 E= 2.817504D+00 - MO Center= -8.1D-17, 4.8D-17, 1.7D-16, r^2= 4.1D-01 + MO Center= 6.7D-17, 1.4D-16, -3.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.510230 1 Ne dxz 11 0.401869 1 Ne dxy - 14 -0.393189 1 Ne dyz 15 0.340440 1 Ne dzz - 10 -0.287919 1 Ne dxx - + 11 1.694723 1 Ne dxy 15 -0.188422 1 Ne dzz + Vector 13 Occ=0.000000D+00 E= 2.817504D+00 - MO Center= -1.1D-16, -1.5D-16, -2.1D-17, r^2= 4.1D-01 + MO Center= -4.4D-17, -1.0D-17, -2.4D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.474760 1 Ne dxy 14 0.690407 1 Ne dyz - 15 -0.329112 1 Ne dzz 10 0.239348 1 Ne dxx - + 12 1.713566 1 Ne dxz 14 -0.206827 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.817504D+00 - MO Center= 4.1D-17, -1.8D-17, -1.4D-16, r^2= 4.1D-01 + MO Center= -4.2D-17, 4.2D-18, 2.0D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.496257 1 Ne dyz 11 -0.680125 1 Ne dxy - 12 0.531812 1 Ne dxz - + 15 0.950971 1 Ne dzz 13 -0.688953 1 Ne dyy + 11 0.311872 1 Ne dxy 10 -0.262017 1 Ne dxx + Vector 15 Occ=0.000000D+00 E= 4.920962D+00 - MO Center= 1.6D-17, 7.7D-19, 2.5D-17, r^2= 5.6D-01 + MO Center= -3.9D-18, 3.5D-18, -6.8D-18, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.646622 1 Ne s 10 -1.415732 1 Ne dxx 13 -1.415732 1 Ne dyy 15 -1.415732 1 Ne dzz 1 -0.439971 1 Ne s 2 0.393105 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.27E-4 2.27E-4 2.28E-4 4.55E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.77E-2 1.90E-2 1.88E-2 1.88E-2 1.88E-2 1.88E-2 0.0 0.0 0.0 +dft: xc 5 5 5 4.20E-2 4.55E-2 4.70E-2 4.82E-2 4.82E-2 4.82E-2 9.64E-3 0.0 0.0 0.0 +dft:xcrho 35 42 45 1.00E-2 1.15E-2 1.50E-2 9.79E-3 1.12E-2 1.22E-2 2.71E-4 0.0 0.0 0.0 +dft:tabcd 35 42 45 5.00E-3 7.00E-3 8.00E-3 6.73E-3 7.63E-3 8.25E-3 1.83E-4 0.0 0.0 0.0 +dft:ebf 35 42 45 6.00E-3 6.75E-3 8.00E-3 5.36E-3 6.14E-3 6.63E-3 1.47E-4 0.0 0.0 0.0 +dft:excf 35 42 45 3.00E-3 4.00E-3 5.00E-3 3.30E-3 3.72E-3 4.03E-3 8.95E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 2.87E-4 2.89E-4 2.90E-4 4.83E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.84E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 4.65E-4 4.67E-4 4.68E-4 9.36E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.68E-3 1.68E-3 1.68E-3 3.37E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 4.20E-2 4.55E-2 4.70E-2 4.87E-2 4.87E-2 4.87E-2 9.73E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 1.00E-3 1.75E-3 2.00E-3 1.00E-3 1.03E-3 1.05E-3 2.55E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.50E-3 4.00E-3 3.79E-3 3.82E-3 3.84E-3 3.84E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.70E-2 7.05E-2 7.30E-2 7.60E-2 7.60E-2 7.60E-2 7.60E-2 0.0 0.0 0.0 +dft:total 1 1 1 7.40E-2 7.70E-2 8.00E-2 8.42E-2 8.42E-2 8.42E-2 8.42E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 1.24D-04s - Task times cpu: 0.4s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.567900 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F T T F 0.000000 1.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8187,12 +11555,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.568 + M08-SO gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -8204,7 +11572,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8219,7 +11587,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8228,18 +11596,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.56790000 Hartree-Fock Exchange - 1.00000000 M08-SO Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -8248,169 +11610,272 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 2.5 + Time prior to 1st pass: 2.5 - Time after variat. SCF: 10.4 - Time prior to 1st pass: 10.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.6631959457 -1.29D+02 1.66D-02 1.76D-01 10.5 - d= 0,ls=0.0,diis 2 -128.6672678518 -4.07D-03 5.20D-03 1.75D-02 10.6 - d= 0,ls=0.0,diis 3 -128.6679414704 -6.74D-04 2.17D-03 8.10D-03 10.7 - d= 0,ls=0.0,diis 4 -128.6684776220 -5.36D-04 5.95D-05 1.60D-06 10.8 - d= 0,ls=0.0,diis 5 -128.6684777350 -1.13D-07 1.56D-06 5.80D-09 10.8 + d= 0,ls=0.0,diis 1 -128.6631959453 -1.29D+02 1.66D-02 1.76D-01 2.5 + d= 0,ls=0.0,diis 2 -128.6672678514 -4.07D-03 5.20D-03 1.75D-02 2.5 + d= 0,ls=0.0,diis 3 -128.6679414703 -6.74D-04 2.17D-03 8.10D-03 2.5 + d= 0,ls=0.0,diis 4 -128.6684776219 -5.36D-04 5.95D-05 1.60D-06 2.5 + d= 0,ls=0.0,diis 5 -128.6684777348 -1.13D-07 1.56D-06 5.80D-09 2.5 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.668477734963 - One electron energy = -182.242322864738 - Coulomb energy = 65.752969029585 - Exchange-Corr. energy = -12.179123899809 + Total DFT energy = -128.668477734807 + One electron energy = -182.242322864538 + Coulomb energy = 65.752969029545 + Exchange-Corr. energy = -12.179123899815 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999373293 - Total iterative time = 0.4s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.154410D+01 - MO Center= 5.7D-18, -3.6D-18, -1.9D-19, r^2= 9.5D-03 + MO Center= -1.1D-18, -8.3D-19, 9.9D-20, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.998635 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.521840D+00 - MO Center= -5.1D-17, 7.5D-17, 1.2D-17, r^2= 2.8D-01 + MO Center= 8.3D-17, -9.5D-17, -7.2D-17, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.580536 1 Ne s 2 0.545660 1 Ne s 1 -0.262476 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-6.488754D-01 - MO Center= -4.5D-17, -8.1D-17, -4.0D-17, r^2= 3.6D-01 + MO Center= -1.9D-17, 7.1D-17, 1.3D-16, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.588310 1 Ne px 5 0.496019 1 Ne py - 7 0.243347 1 Ne px 6 0.229630 1 Ne pz - 8 0.205172 1 Ne py - + 6 0.725385 1 Ne pz 5 0.344034 1 Ne py + 9 0.300047 1 Ne pz + Vector 4 Occ=2.000000D+00 E=-6.488754D-01 - MO Center= 1.0D-16, 1.4D-18, -8.0D-17, r^2= 3.6D-01 + MO Center= -5.2D-17, -3.0D-17, 1.0D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.514260 1 Ne px 6 -0.479458 1 Ne pz - 5 -0.387982 1 Ne py 7 0.212718 1 Ne px - 9 -0.198322 1 Ne pz 8 -0.160484 1 Ne py - + 5 0.722110 1 Ne py 6 -0.340287 1 Ne pz + 8 0.298692 1 Ne py + Vector 5 Occ=2.000000D+00 E=-6.488754D-01 - MO Center= 7.1D-17, -4.3D-17, 7.4D-17, r^2= 3.6D-01 + MO Center= -6.9D-17, 8.3D-18, -2.7D-18, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.601884 1 Ne pz 5 -0.498306 1 Ne py - 9 0.248962 1 Ne pz 8 -0.206118 1 Ne py - 4 0.185206 1 Ne px - + 4 0.798064 1 Ne px 7 0.330110 1 Ne px + Vector 6 Occ=0.000000D+00 E= 8.905363D-01 - MO Center= 7.2D-17, -4.6D-17, -8.8D-17, r^2= 1.1D+00 + MO Center= 4.6D-16, -7.9D-17, 7.0D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.014464 1 Ne px 4 -0.743913 1 Ne px - 8 -0.356327 1 Ne py 5 0.261297 1 Ne py - + 7 1.039773 1 Ne px 4 -0.762472 1 Ne px + 8 -0.232690 1 Ne py 5 0.170633 1 Ne py + Vector 7 Occ=0.000000D+00 E= 8.905363D-01 - MO Center= 5.9D-17, -6.7D-17, 4.7D-16, r^2= 1.1D+00 + MO Center= -8.8D-18, -3.0D-18, 4.7D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.060274 1 Ne pz 6 -0.777506 1 Ne pz - 8 -0.173762 1 Ne py - + 8 1.049765 1 Ne py 5 -0.769800 1 Ne py + 7 0.228409 1 Ne px 4 -0.167494 1 Ne px + Vector 8 Occ=0.000000D+00 E= 8.905363D-01 - MO Center= 1.7D-16, 3.0D-16, 1.2D-17, r^2= 1.1D+00 + MO Center= 4.5D-17, 9.3D-18, -5.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.999597 1 Ne py 5 -0.733011 1 Ne py - 7 0.353890 1 Ne px 4 -0.259510 1 Ne px - 9 0.178672 1 Ne pz - + 9 1.064469 1 Ne pz 6 -0.780582 1 Ne pz + 7 -0.151846 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.180925D+00 - MO Center= -5.6D-17, -1.5D-16, -5.7D-16, r^2= 9.2D-01 + MO Center= -5.5D-16, 1.1D-16, 5.9D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.622966 1 Ne s 2 -1.486163 1 Ne s 10 -0.551653 1 Ne dxx 13 -0.551653 1 Ne dyy 15 -0.551653 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.806519D+00 - MO Center= -2.2D-16, -7.2D-17, 2.5D-17, r^2= 4.1D-01 + MO Center= 1.6D-17, 4.3D-17, -3.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.632855 1 Ne dxy 12 -0.304328 1 Ne dxz - 13 0.261171 1 Ne dyy 15 -0.176185 1 Ne dzz - 14 -0.167992 1 Ne dyz - + 11 1.246031 1 Ne dxy 12 -1.113668 1 Ne dxz + 13 0.240537 1 Ne dyy 14 -0.178329 1 Ne dyz + Vector 11 Occ=0.000000D+00 E= 2.806519D+00 - MO Center= -3.0D-16, 2.9D-17, 3.0D-16, r^2= 4.1D-01 + MO Center= -6.1D-18, 1.5D-16, -2.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.650913 1 Ne dxz 13 0.255923 1 Ne dyy - 11 0.200577 1 Ne dxy 14 0.184915 1 Ne dyz - 15 -0.157851 1 Ne dzz - + 14 1.380600 1 Ne dyz 11 0.524621 1 Ne dxy + 13 -0.454111 1 Ne dyy 10 0.449009 1 Ne dxx + Vector 12 Occ=0.000000D+00 E= 2.806519D+00 - MO Center= -9.2D-19, -6.7D-17, 3.4D-17, r^2= 4.1D-01 + MO Center= -7.6D-18, -1.8D-17, 1.4D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.706364 1 Ne dyz 12 -0.232178 1 Ne dxz - + 14 0.818247 1 Ne dyz 10 -0.714775 1 Ne dxx + 13 0.687535 1 Ne dyy 12 0.567024 1 Ne dxz + 11 0.200636 1 Ne dxy + Vector 13 Occ=0.000000D+00 E= 2.806519D+00 - MO Center= -3.9D-17, -2.2D-17, 7.4D-17, r^2= 4.1D-01 + MO Center= 1.6D-18, 2.2D-18, 1.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.923874 1 Ne dxx 15 -0.788274 1 Ne dzz - + 15 0.982554 1 Ne dzz 10 -0.514302 1 Ne dxx + 13 -0.468252 1 Ne dyy 12 -0.310785 1 Ne dxz + Vector 14 Occ=0.000000D+00 E= 2.806519D+00 - MO Center= -8.1D-18, 7.5D-17, -5.0D-17, r^2= 4.1D-01 + MO Center= -1.1D-16, 3.1D-18, -4.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.918273 1 Ne dyy 15 -0.567859 1 Ne dzz - 11 -0.531163 1 Ne dxy 12 -0.357606 1 Ne dxz - 10 -0.350414 1 Ne dxx - + 12 1.156992 1 Ne dxz 11 1.062745 1 Ne dxy + 14 -0.624545 1 Ne dyz 13 -0.209666 1 Ne dyy + 15 0.154847 1 Ne dzz + Vector 15 Occ=0.000000D+00 E= 4.941072D+00 - MO Center= 9.3D-18, -3.3D-18, 1.9D-17, r^2= 5.6D-01 + MO Center= -1.4D-17, -1.8D-18, 1.2D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.637935 1 Ne s 10 -1.414236 1 Ne dxx 13 -1.414236 1 Ne dyy 15 -1.414236 1 Ne dzz 1 -0.439161 1 Ne s 2 0.395405 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.15E-4 2.16E-4 2.17E-4 4.34E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.89E-2 1.89E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 4.40E-2 4.52E-2 4.60E-2 4.75E-2 4.75E-2 4.75E-2 9.50E-3 0.0 0.0 0.0 +dft:xcrho 25 42 50 1.00E-2 1.15E-2 1.30E-2 1.10E-2 1.13E-2 1.18E-2 2.37E-4 0.0 0.0 0.0 +dft:tabcd 25 42 50 4.00E-3 6.25E-3 9.00E-3 7.44E-3 7.87E-3 8.47E-3 1.69E-4 0.0 0.0 0.0 +dft:ebf 25 42 50 6.00E-3 8.25E-3 1.20E-2 5.97E-3 6.22E-3 6.40E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 25 42 50 1.00E-3 3.25E-3 5.00E-3 3.64E-3 3.74E-3 3.80E-3 7.61E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 2.91E-4 2.92E-4 2.93E-4 4.88E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.70E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 4.64E-4 4.65E-4 4.68E-4 9.35E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.50E-3 3.00E-3 1.68E-3 1.68E-3 1.68E-3 3.37E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 4.40E-2 4.52E-2 4.60E-2 4.79E-2 4.79E-2 4.79E-2 9.59E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 0.0 0.0 9.90E-4 1.03E-3 1.04E-3 2.54E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 4.00E-3 3.84E-3 3.88E-3 3.89E-3 3.89E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.80E-2 7.12E-2 7.40E-2 7.55E-2 7.55E-2 7.55E-2 7.55E-2 0.0 0.0 0.0 +dft:total 1 1 1 7.20E-2 7.77E-2 8.20E-2 8.37E-2 8.37E-2 8.37E-2 8.37E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 9.96D-05s - Task times cpu: 0.4s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F T T F 0.000000 1.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8428,12 +11893,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M11-L gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -8445,7 +11909,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8460,7 +11924,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8469,17 +11933,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M11-L Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -8488,172 +11947,277 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 2.6 + Time prior to 1st pass: 2.6 - Time after variat. SCF: 10.9 - Time prior to 1st pass: 10.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9240785999 -1.29D+02 9.69D-03 1.59D-01 11.0 - d= 0,ls=0.0,diis 2 -128.9293504170 -5.27D-03 4.57D-03 7.49D-03 11.0 - d= 0,ls=0.0,diis 3 -128.9291958191 1.55D-04 2.52D-03 9.05D-03 11.1 - d= 0,ls=0.0,diis 4 -128.9298847749 -6.89D-04 6.80D-05 7.64D-06 11.2 - d= 0,ls=0.0,diis 5 -128.9298853267 -5.52D-07 2.14D-08 8.53D-13 11.3 + d= 0,ls=0.0,diis 1 -128.9240785981 -1.29D+02 9.69D-03 1.59D-01 2.6 + d= 0,ls=0.0,diis 2 -128.9293504151 -5.27D-03 4.57D-03 7.49D-03 2.6 + d= 0,ls=0.0,diis 3 -128.9291958189 1.55D-04 2.52D-03 9.05D-03 2.6 + d= 0,ls=0.0,diis 4 -128.9298847747 -6.89D-04 6.80D-05 7.64D-06 2.6 + d= 0,ls=0.0,diis 5 -128.9298853265 -5.52D-07 2.14D-08 8.53D-13 2.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.929885326702 - One electron energy = -182.425941186689 - Coulomb energy = 65.988198740597 - Exchange-Corr. energy = -12.492142880610 + Total DFT energy = -128.929885326508 + One electron energy = -182.425941186395 + Coulomb energy = 65.988198740452 + Exchange-Corr. energy = -12.492142880566 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999345784 - Total iterative time = 0.4s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.121475D+01 - MO Center= -4.6D-19, 1.3D-18, 1.8D-18, r^2= 9.4D-03 + MO Center= -3.2D-18, -3.5D-18, 1.0D-19, r^2= 9.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.002262 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.464664D+00 - MO Center= 5.3D-17, 4.6D-17, -2.5D-18, r^2= 2.6D-01 + MO Center= 1.4D-17, -4.8D-17, -3.3D-17, r^2= 2.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.615244 1 Ne s 3 0.465114 1 Ne s 1 -0.259148 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-4.980235D-01 - MO Center= 9.1D-17, 4.8D-17, -9.6D-17, r^2= 3.6D-01 + MO Center= 2.6D-17, 7.1D-18, -3.6D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.686011 1 Ne px 6 -0.375892 1 Ne pz - 7 0.292040 1 Ne px 9 -0.160020 1 Ne pz - 5 -0.155780 1 Ne py - + 6 0.615899 1 Ne pz 4 -0.365890 1 Ne px + 5 -0.350665 1 Ne py 9 0.262193 1 Ne pz + 7 -0.155762 1 Ne px + Vector 4 Occ=2.000000D+00 E=-4.980235D-01 - MO Center= -4.0D-17, -1.3D-16, -6.1D-17, r^2= 3.6D-01 + MO Center= -1.0D-16, 9.3D-17, -3.6D-18, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.686075 1 Ne py 4 0.303938 1 Ne px - 8 0.292067 1 Ne py 6 0.270365 1 Ne pz - + 5 0.715920 1 Ne py 6 0.315966 1 Ne pz + 8 0.304773 1 Ne py 4 -0.154267 1 Ne px + Vector 5 Occ=2.000000D+00 E=-4.980235D-01 - MO Center= -1.8D-17, 3.3D-18, -1.9D-17, r^2= 3.6D-01 + MO Center= 4.6D-17, -3.9D-18, 6.1D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.649447 1 Ne pz 5 -0.375777 1 Ne py - 9 0.276475 1 Ne pz 4 0.270526 1 Ne px - 8 -0.159971 1 Ne py - + 4 0.691737 1 Ne px 6 0.396241 1 Ne pz + 7 0.294478 1 Ne px 9 0.168683 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 7.870963D-01 - MO Center= -2.5D-16, 2.0D-15, 1.2D-15, r^2= 1.1D+00 + MO Center= -1.5D-15, -6.4D-16, 5.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.906775 1 Ne py 5 -0.671019 1 Ne py - 9 0.558719 1 Ne pz 6 -0.413456 1 Ne pz - + 7 0.948562 1 Ne px 4 -0.701942 1 Ne px + 8 0.386995 1 Ne py 9 -0.319160 1 Ne pz + 5 -0.286379 1 Ne py 6 0.236180 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 7.870963D-01 - MO Center= -4.8D-16, -1.5D-15, 2.2D-15, r^2= 1.1D+00 + MO Center= 2.6D-16, -5.3D-16, 2.2D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.882366 1 Ne pz 6 -0.652956 1 Ne pz - 8 -0.573721 1 Ne py 5 0.424558 1 Ne py - 7 -0.208982 1 Ne px 4 0.154648 1 Ne px - + 8 0.882546 1 Ne py 5 -0.653090 1 Ne py + 7 -0.484813 1 Ne px 9 -0.370766 1 Ne pz + 4 0.358765 1 Ne px 6 0.274369 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 7.870963D-01 - MO Center= -6.1D-16, 6.4D-17, -1.7D-16, r^2= 1.1D+00 + MO Center= -3.4D-17, 3.3D-17, 5.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.044382 1 Ne px 4 -0.772849 1 Ne px - 9 0.246298 1 Ne pz 6 -0.182262 1 Ne pz - + 9 0.955023 1 Ne pz 6 -0.706723 1 Ne pz + 8 0.471959 1 Ne py 5 -0.349253 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.017660D+00 - MO Center= 1.3D-15, -5.1D-16, -3.2D-15, r^2= 9.4D-01 + MO Center= 1.2D-15, 1.0D-15, -8.3D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.655263 1 Ne s 2 -1.457976 1 Ne s 10 -0.556106 1 Ne dxx 13 -0.556106 1 Ne dyy 15 -0.556106 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.700242D+00 - MO Center= -8.2D-17, 8.9D-17, -1.5D-16, r^2= 4.1D-01 + MO Center= 2.1D-16, 3.0D-17, 1.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.976557 1 Ne dxz 15 -0.672367 1 Ne dzz - 11 -0.649802 1 Ne dxy 10 0.572468 1 Ne dxx - 14 0.211045 1 Ne dyz - + 13 0.912912 1 Ne dyy 10 -0.717299 1 Ne dxx + 14 0.396814 1 Ne dyz 11 0.210530 1 Ne dxy + 15 -0.195613 1 Ne dzz 12 0.160724 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.700242D+00 - MO Center= -8.2D-17, -1.5D-16, 1.1D-16, r^2= 4.1D-01 + MO Center= -1.4D-16, -4.4D-17, -1.4D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.053469 1 Ne dxy 12 -0.707020 1 Ne dxz - 15 -0.676780 1 Ne dzz 13 0.355378 1 Ne dyy - 10 0.321403 1 Ne dxx - + 11 1.121018 1 Ne dxy 14 0.964946 1 Ne dyz + 12 0.771355 1 Ne dxz 13 -0.268991 1 Ne dyy + Vector 12 Occ=0.000000D+00 E= 2.700242D+00 - MO Center= -8.9D-17, -9.6D-17, -9.7D-17, r^2= 4.1D-01 + MO Center= 2.2D-17, 2.7D-17, -4.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.851419 1 Ne dyy 11 -0.679746 1 Ne dxy - 10 -0.574905 1 Ne dxx 14 -0.469519 1 Ne dyz - 15 -0.276515 1 Ne dzz 12 -0.231766 1 Ne dxz - + 14 1.268584 1 Ne dyz 11 -1.142098 1 Ne dxy + 10 0.163244 1 Ne dxx + Vector 13 Occ=0.000000D+00 E= 2.700242D+00 - MO Center= 2.6D-17, -2.0D-17, 8.5D-17, r^2= 4.1D-01 + MO Center= 1.6D-16, -5.1D-17, -6.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.597760 1 Ne dyz 12 -0.434880 1 Ne dxz - 11 -0.427053 1 Ne dxy 10 -0.150393 1 Ne dxx - + 12 1.529532 1 Ne dxz 11 -0.595955 1 Ne dxy + 14 -0.527417 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.700242D+00 - MO Center= -2.4D-16, -6.6D-17, -9.4D-18, r^2= 4.1D-01 + MO Center= -5.9D-17, 8.3D-18, -1.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.141764 1 Ne dxz 11 0.907486 1 Ne dxy - 10 -0.464593 1 Ne dxx 14 0.408779 1 Ne dyz - 13 0.352924 1 Ne dyy - + 15 0.961324 1 Ne dzz 10 -0.657439 1 Ne dxx + 13 -0.303885 1 Ne dyy 11 -0.198609 1 Ne dxy + 12 -0.197940 1 Ne dxz 14 0.154737 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 4.947345D+00 - MO Center= 1.0D-17, -1.4D-17, -5.8D-17, r^2= 5.5D-01 + MO Center= -1.2D-17, -2.1D-18, -4.3D-17, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.628447 1 Ne s 10 -1.412523 1 Ne dxx 13 -1.412523 1 Ne dyy 15 -1.412523 1 Ne dzz 1 -0.432866 1 Ne s 2 0.398244 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.19E-4 2.20E-4 2.21E-4 4.42E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.77E-2 1.90E-2 1.89E-2 1.89E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 4.10E-2 4.25E-2 4.40E-2 4.54E-2 4.54E-2 4.54E-2 9.08E-3 0.0 0.0 0.0 +dft:xcrho 30 42 50 1.00E-2 1.12E-2 1.20E-2 1.10E-2 1.13E-2 1.18E-2 2.35E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 5.00E-3 6.75E-3 8.00E-3 7.45E-3 7.73E-3 7.95E-3 1.59E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 5.00E-3 6.75E-3 9.00E-3 6.05E-3 6.19E-3 6.31E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 30 42 50 4.00E-3 5.75E-3 8.00E-3 4.91E-3 5.09E-3 5.37E-3 1.07E-4 0.0 0.0 0.0 +dft:diag 6 6 6 2.00E-3 2.00E-3 2.00E-3 2.99E-4 3.00E-4 3.00E-4 5.00E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.63E-5 3.70E-5 7.39E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 4.70E-4 4.71E-4 4.72E-4 9.43E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 1.68E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 4.10E-2 4.25E-2 4.40E-2 4.58E-2 4.58E-2 4.58E-2 9.17E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 0.0 0.0 9.95E-4 1.03E-3 1.04E-3 2.54E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.00E-3 4.00E-3 3.94E-3 3.97E-3 3.98E-3 3.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.40E-2 6.90E-2 7.20E-2 7.35E-2 7.35E-2 7.35E-2 7.35E-2 0.0 0.0 0.0 +dft:total 1 1 1 7.00E-2 7.55E-2 7.90E-2 8.24E-2 8.24E-2 8.24E-2 8.24E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 7.47D-05s - Task times cpu: 0.4s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F T T F 0.000000 1.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8672,19 +12236,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M11 gradient correction 1.000 + Range-Separation Parameters --------------------------- Alpha : 0.43 Beta : 0.57 Gamma : 0.25 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -8696,7 +12260,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8711,7 +12275,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8720,25 +12284,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -8747,171 +12298,274 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 2.6 + Time prior to 1st pass: 2.6 - Time after variat. SCF: 11.3 - Time prior to 1st pass: 11.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996066 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.5378717781 -1.29D+02 1.57D-02 1.43D-01 11.4 - d= 0,ls=0.0,diis 2 -128.5415984794 -3.73D-03 4.98D-03 2.01D-02 11.4 - d= 0,ls=0.0,diis 3 -128.5426147204 -1.02D-03 1.80D-03 5.37D-03 11.5 - d= 0,ls=0.0,diis 4 -128.5429712931 -3.57D-04 7.08D-05 1.33D-06 11.6 - d= 0,ls=0.0,diis 5 -128.5429714146 -1.22D-07 2.64D-06 1.58D-08 11.7 + d= 0,ls=0.0,diis 1 -128.5378717781 -1.29D+02 1.57D-02 1.43D-01 2.6 + d= 0,ls=0.0,diis 2 -128.5415984794 -3.73D-03 4.98D-03 2.01D-02 2.7 + d= 0,ls=0.0,diis 3 -128.5426147204 -1.02D-03 1.80D-03 5.37D-03 2.7 + d= 0,ls=0.0,diis 4 -128.5429712931 -3.57D-04 7.08D-05 1.33D-06 2.7 + d= 0,ls=0.0,diis 5 -128.5429714146 -1.22D-07 2.64D-06 1.58D-08 2.7 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.542971414589 - One electron energy = -182.186178333561 + Total DFT energy = -128.542971414588 + One electron energy = -182.186178333560 Coulomb energy = 65.689081882475 Exchange-Corr. energy = -12.045874963503 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999367765 - Total iterative time = 0.4s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.126781D+01 - MO Center= -4.3D-19, -1.3D-18, -1.1D-18, r^2= 9.5D-03 + MO Center= -2.9D-18, 3.4D-18, 2.0D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.998953 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.523316D+00 - MO Center= -2.6D-17, -2.6D-17, 5.9D-18, r^2= 2.8D-01 + MO Center= 6.5D-17, -5.8D-17, 1.1D-18, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.575795 1 Ne s 2 0.544972 1 Ne s 1 -0.261213 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-6.630030D-01 - MO Center= 8.3D-17, 4.2D-17, -2.4D-17, r^2= 3.6D-01 + MO Center= -1.5D-17, 1.2D-17, -2.2D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.740410 1 Ne px 7 0.308037 1 Ne px - 5 0.287590 1 Ne py - + 4 0.530840 1 Ne px 6 0.428849 1 Ne pz + 5 -0.421228 1 Ne py 7 0.220849 1 Ne px + 9 0.178417 1 Ne pz 8 -0.175246 1 Ne py + Vector 4 Occ=2.000000D+00 E=-6.630030D-01 - MO Center= 8.3D-17, -4.6D-19, -4.1D-18, r^2= 3.6D-01 + MO Center= -2.3D-17, -3.2D-17, -4.1D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.730146 1 Ne pz 5 0.331119 1 Ne py - 9 0.303767 1 Ne pz - + 5 0.630634 1 Ne py 4 0.495377 1 Ne px + 8 0.262366 1 Ne py 7 0.206095 1 Ne px + Vector 5 Occ=2.000000D+00 E=-6.630030D-01 - MO Center= 5.1D-17, 2.2D-17, -8.2D-17, r^2= 3.6D-01 + MO Center= 3.8D-17, 2.1D-18, 4.5D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.671408 1 Ne py 6 -0.312733 1 Ne pz - 4 -0.307483 1 Ne px 8 0.279330 1 Ne py - + 6 0.677633 1 Ne pz 4 -0.340509 1 Ne px + 9 0.281920 1 Ne pz 5 0.260776 1 Ne py + Vector 6 Occ=0.000000D+00 E= 9.492355D-01 - MO Center= -4.0D-16, 4.6D-17, 1.4D-17, r^2= 1.1D+00 + MO Center= -4.3D-17, -8.6D-17, -3.5D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.048052 1 Ne px 4 -0.769944 1 Ne px - 9 -0.207226 1 Ne pz 6 0.152237 1 Ne pz - + 8 -0.775278 1 Ne py 7 0.743064 1 Ne px + 5 0.569552 1 Ne py 4 -0.545887 1 Ne px + Vector 7 Occ=0.000000D+00 E= 9.492355D-01 - MO Center= 8.3D-17, -8.8D-17, 1.9D-16, r^2= 1.1D+00 + MO Center= 9.5D-17, 6.9D-17, -1.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.031632 1 Ne pz 6 -0.757881 1 Ne pz - 8 -0.245001 1 Ne py 5 0.179988 1 Ne py - 7 0.176303 1 Ne px - + 7 0.776665 1 Ne px 8 0.741342 1 Ne py + 4 -0.570571 1 Ne px 5 -0.544621 1 Ne py + Vector 8 Occ=0.000000D+00 E= 9.492355D-01 - MO Center= -9.3D-18, 1.7D-17, 9.1D-18, r^2= 1.1D+00 + MO Center= -6.5D-18, 6.2D-17, -1.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.039870 1 Ne py 5 -0.763933 1 Ne py - 9 0.219467 1 Ne pz 6 -0.161230 1 Ne pz - 7 0.160863 1 Ne px - + 9 1.072671 1 Ne pz 6 -0.788030 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.234635D+00 - MO Center= 4.3D-16, 2.1D-17, -3.5D-16, r^2= 9.2D-01 + MO Center= -9.9D-17, -4.5D-17, 3.8D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.619200 1 Ne s 2 -1.486723 1 Ne s 10 -0.549633 1 Ne dxx 13 -0.549633 1 Ne dyy 15 -0.549633 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.831805D+00 - MO Center= -8.8D-18, 1.3D-18, 5.2D-17, r^2= 4.1D-01 + MO Center= -1.3D-17, -6.4D-18, 3.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.180819 1 Ne dyz 11 1.060334 1 Ne dxy - 12 -0.466307 1 Ne dxz 15 0.289353 1 Ne dzz - 10 -0.201114 1 Ne dxx - + 14 1.411226 1 Ne dyz 10 -0.486162 1 Ne dxx + 15 0.377837 1 Ne dzz 12 0.347781 1 Ne dxz + 11 -0.325258 1 Ne dxy + Vector 11 Occ=0.000000D+00 E= 2.831805D+00 - MO Center= -1.0D-16, 6.1D-17, 7.8D-17, r^2= 4.1D-01 + MO Center= 8.4D-18, 1.6D-16, -3.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.272255 1 Ne dxz 11 1.090388 1 Ne dxy - 14 -0.414884 1 Ne dyz - + 11 1.330069 1 Ne dxy 13 0.628910 1 Ne dyy + 10 -0.417090 1 Ne dxx 15 -0.211819 1 Ne dzz + Vector 12 Occ=0.000000D+00 E= 2.831805D+00 - MO Center= -8.5D-17, -3.9D-17, 2.6D-17, r^2= 4.1D-01 + MO Center= -4.3D-17, 6.3D-18, 8.8D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.955658 1 Ne dyz 10 0.736296 1 Ne dxx - 12 0.548615 1 Ne dxz 11 -0.398921 1 Ne dxy - 15 -0.375311 1 Ne dzz 13 -0.360985 1 Ne dyy - + 12 1.638003 1 Ne dxz 10 0.303026 1 Ne dxx + 15 -0.203658 1 Ne dzz 11 0.172164 1 Ne dxy + Vector 13 Occ=0.000000D+00 E= 2.831805D+00 - MO Center= 1.9D-17, 2.7D-17, -3.5D-17, r^2= 4.1D-01 + MO Center= -8.4D-17, 1.5D-16, 8.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.800228 1 Ne dzz 12 0.778526 1 Ne dxz - 11 -0.627348 1 Ne dxy 10 -0.419610 1 Ne dxx - 13 -0.380618 1 Ne dyy 14 0.278776 1 Ne dyz - + 15 0.828421 1 Ne dzz 11 0.776992 1 Ne dxy + 13 -0.654563 1 Ne dyy 14 -0.309300 1 Ne dyz + 10 -0.173858 1 Ne dxx + Vector 14 Occ=0.000000D+00 E= 2.831805D+00 - MO Center= 7.5D-18, -1.4D-16, -6.1D-17, r^2= 4.1D-01 + MO Center= 6.3D-18, 5.1D-18, -3.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.846565 1 Ne dyy 14 0.665235 1 Ne dyz - 12 0.506799 1 Ne dxz 10 -0.487620 1 Ne dxx - 11 -0.366119 1 Ne dxy 15 -0.358945 1 Ne dzz - + 14 0.954524 1 Ne dyz 11 0.701261 1 Ne dxy + 10 0.683835 1 Ne dxx 12 -0.428727 1 Ne dxz + 13 -0.392951 1 Ne dyy 15 -0.290884 1 Ne dzz + Vector 15 Occ=0.000000D+00 E= 4.948441D+00 - MO Center= -2.4D-18, -3.3D-18, 3.5D-18, r^2= 5.6D-01 + MO Center= 7.2D-18, -7.5D-18, 1.3D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.642710 1 Ne s 10 -1.415045 1 Ne dxx 13 -1.415045 1 Ne dyy 15 -1.415045 1 Ne dzz 1 -0.439182 1 Ne s 2 0.394258 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.16E-4 2.18E-4 2.18E-4 4.37E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.80E-2 1.90E-2 1.89E-2 1.89E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.30E-2 5.52E-2 5.70E-2 5.67E-2 5.67E-2 5.67E-2 1.13E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 1.00E-2 1.17E-2 1.30E-2 1.11E-2 1.14E-2 1.19E-2 2.37E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 3.00E-3 6.50E-3 1.00E-2 7.42E-3 7.66E-3 8.08E-3 1.62E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 2.00E-3 6.00E-3 9.00E-3 6.12E-3 6.25E-3 6.37E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 30 42 50 3.00E-3 5.50E-3 7.00E-3 4.91E-3 5.08E-3 5.37E-3 1.07E-4 0.0 0.0 0.0 +dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.90E-4 2.91E-4 2.93E-4 4.88E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.65E-5 3.79E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 2.00E-3 2.50E-3 3.00E-3 4.87E-4 4.87E-4 4.87E-4 9.74E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 1.70E-3 1.70E-3 1.70E-3 3.39E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.30E-2 5.52E-2 5.70E-2 5.72E-2 5.72E-2 5.72E-2 1.14E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.00E-3 1.03E-3 1.05E-3 2.56E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.50E-3 4.00E-3 3.89E-3 3.92E-3 3.93E-3 3.93E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.00E-2 8.12E-2 8.30E-2 8.48E-2 8.48E-2 8.48E-2 8.48E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.50E-2 8.77E-2 9.00E-2 9.38E-2 9.38E-2 9.38E-2 9.38E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 9.96D-05s - Task times cpu: 0.4s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F T T F 0.000000 1.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8930,19 +12584,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + LC-wPBE(h)Exchange Functional 1.000 + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.30 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -8954,7 +12608,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8969,7 +12623,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8978,25 +12632,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 WPBE Exchange (E Weintraub, TM Henderson, GE Scuseria, J.Chem.Theory.Comput. 5, 754 (2009) doi:10.1021/ct800530u) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.30 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -9005,29 +12646,33 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 2.7 + Time prior to 1st pass: 2.7 - Time after variat. SCF: 11.7 - Time prior to 1st pass: 11.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996066 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.5057567923 -1.29D+02 9.74D-03 9.53D-02 11.8 - d= 0,ls=0.0,diis 2 -128.5070337237 -1.28D-03 4.47D-03 1.63D-02 11.8 - d= 0,ls=0.0,diis 3 -128.5078998808 -8.66D-04 1.50D-03 3.65D-03 11.9 - d= 0,ls=0.0,diis 4 -128.5081517338 -2.52D-04 2.54D-05 1.35D-07 12.0 - d= 0,ls=0.0,diis 5 -128.5081517489 -1.52D-08 1.44D-06 3.41D-09 12.1 + d= 0,ls=0.0,diis 1 -128.5057567923 -1.29D+02 9.74D-03 9.53D-02 2.7 + d= 0,ls=0.0,diis 2 -128.5070337237 -1.28D-03 4.47D-03 1.63D-02 2.7 + d= 0,ls=0.0,diis 3 -128.5078998808 -8.66D-04 1.50D-03 3.65D-03 2.8 + d= 0,ls=0.0,diis 4 -128.5081517338 -2.52D-04 2.54D-05 1.35D-07 2.8 + d= 0,ls=0.0,diis 5 -128.5081517489 -1.52D-08 1.44D-06 3.41D-09 2.8 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.508151748923 + Total DFT energy = -128.508151748922 One electron energy = -182.241765107509 Coulomb energy = 65.752304437123 Exchange-Corr. energy = -12.018691078536 @@ -9035,135 +12680,239 @@ set dft:direct F Numeric. integr. density = 9.999999364669 - Total iterative time = 0.4s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.064735D+01 - MO Center= 2.4D-18, -6.9D-18, 3.3D-18, r^2= 9.5D-03 + MO Center= -3.0D-18, -4.8D-18, 4.5D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999123 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.451034D+00 - MO Center= -7.3D-17, -1.5D-16, -3.7D-17, r^2= 2.8D-01 + MO Center= 4.4D-17, 5.7D-18, 7.5D-17, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.561554 1 Ne s 3 0.537130 1 Ne s 1 -0.259893 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-6.010753D-01 - MO Center= -4.1D-18, 3.3D-17, -4.0D-17, r^2= 3.6D-01 + MO Center= -1.1D-17, -6.2D-18, 1.8D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.629195 1 Ne px 6 0.429332 1 Ne pz - 7 0.262660 1 Ne px 5 -0.248793 1 Ne py - 9 0.179226 1 Ne pz - + 5 0.766305 1 Ne py 8 0.319897 1 Ne py + 4 0.174950 1 Ne px 6 -0.155820 1 Ne pz + Vector 4 Occ=2.000000D+00 E=-6.010753D-01 - MO Center= 1.1D-16, 3.5D-17, -3.8D-17, r^2= 3.6D-01 + MO Center= -7.8D-18, -3.1D-17, -5.1D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.582939 1 Ne pz 4 -0.493562 1 Ne px - 5 -0.242259 1 Ne py 9 0.243350 1 Ne pz - 7 -0.206039 1 Ne px - + 6 0.760410 1 Ne pz 9 0.317436 1 Ne pz + 5 0.192120 1 Ne py 4 -0.164248 1 Ne px + Vector 5 Occ=2.000000D+00 E=-6.010753D-01 - MO Center= -8.7D-17, 5.2D-17, 2.7D-17, r^2= 3.6D-01 + MO Center= 1.4D-17, 2.0D-17, 9.3D-19, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.722166 1 Ne py 6 0.343463 1 Ne pz - 8 0.301471 1 Ne py - + 4 0.764543 1 Ne px 7 0.319161 1 Ne px + 6 0.199017 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 9.480773D-01 - MO Center= -2.2D-16, -3.1D-17, 4.4D-17, r^2= 1.1D+00 + MO Center= -3.7D-16, -4.1D-16, -1.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.980834 1 Ne px 4 -0.721336 1 Ne px - 9 -0.436070 1 Ne pz 6 0.320699 1 Ne pz - + 8 0.782715 1 Ne py 7 0.707229 1 Ne px + 5 -0.575634 1 Ne py 4 -0.520119 1 Ne px + 9 0.204879 1 Ne pz 6 -0.150674 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 9.480773D-01 - MO Center= 1.0D-15, 5.6D-16, 2.2D-15, r^2= 1.1D+00 + MO Center= -2.7D-18, 4.1D-17, -5.3D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.964607 1 Ne pz 6 -0.709402 1 Ne pz - 7 0.417200 1 Ne px 4 -0.306822 1 Ne px - 8 0.224207 1 Ne py 5 -0.164889 1 Ne py - + 9 0.711625 1 Ne pz 8 -0.634375 1 Ne py + 6 -0.523351 1 Ne pz 7 0.495933 1 Ne px + 5 0.466539 1 Ne py 4 -0.364725 1 Ne px + Vector 8 Occ=0.000000D+00 E= 9.480773D-01 - MO Center= -1.6D-16, 1.2D-15, -3.3D-16, r^2= 1.1D+00 + MO Center= -1.7D-16, 1.1D-16, 2.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.049725 1 Ne py 5 -0.772001 1 Ne py - 9 -0.184846 1 Ne pz - + 9 0.778721 1 Ne pz 7 -0.639272 1 Ne px + 6 -0.572696 1 Ne pz 4 0.470141 1 Ne px + 8 0.373787 1 Ne py 5 -0.274894 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.225187D+00 - MO Center= -5.2D-16, -1.6D-15, -2.0D-15, r^2= 9.2D-01 + MO Center= 5.5D-16, 2.3D-16, -1.9D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.622429 1 Ne s 2 -1.480636 1 Ne s 10 -0.547891 1 Ne dxx 13 -0.547891 1 Ne dyy 15 -0.547891 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.797467D+00 - MO Center= -8.6D-17, 3.6D-18, 1.9D-16, r^2= 4.1D-01 + MO Center= 8.7D-17, -2.8D-17, -9.0D-19, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.905502 1 Ne dxx 15 -0.820241 1 Ne dzz - + 13 0.954549 1 Ne dyy 10 -0.735396 1 Ne dxx + 15 -0.219153 1 Ne dzz + Vector 11 Occ=0.000000D+00 E= 2.797467D+00 - MO Center= 3.1D-17, 1.2D-16, -7.0D-17, r^2= 4.1D-01 + MO Center= 8.6D-17, 2.9D-17, -6.0D-19, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.996359 1 Ne dyy 15 -0.572018 1 Ne dzz - 10 -0.424341 1 Ne dxx - + 15 0.975690 1 Ne dzz 10 -0.677637 1 Ne dxx + 13 -0.298053 1 Ne dyy + Vector 12 Occ=0.000000D+00 E= 2.797467D+00 - MO Center= -1.7D-16, 1.3D-16, 3.2D-16, r^2= 4.1D-01 + MO Center= -5.2D-17, 9.3D-17, -3.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.376704 1 Ne dxz 14 -0.787713 1 Ne dyz - 11 0.695840 1 Ne dxy - + 14 1.117089 1 Ne dyz 11 1.007425 1 Ne dxy + 12 -0.858607 1 Ne dxz + Vector 13 Occ=0.000000D+00 E= 2.797467D+00 - MO Center= -1.5D-16, -2.5D-16, 1.4D-16, r^2= 4.1D-01 + MO Center= -1.7D-16, -8.3D-18, -2.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.499393 1 Ne dyz 12 0.866894 1 Ne dxz - + 14 1.322287 1 Ne dyz 11 -0.900713 1 Ne dxy + 12 0.663531 1 Ne dxz + Vector 14 Occ=0.000000D+00 E= 2.797467D+00 - MO Center= 3.5D-17, 1.3D-16, -5.2D-17, r^2= 4.1D-01 + MO Center= -1.2D-16, -6.1D-17, -7.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.586030 1 Ne dxy 12 -0.594291 1 Ne dxz - 14 0.362392 1 Ne dyz - + 12 1.350008 1 Ne dxz 11 1.083426 1 Ne dxy + Vector 15 Occ=0.000000D+00 E= 4.936352D+00 - MO Center= -2.1D-17, -3.2D-17, -2.1D-17, r^2= 5.6D-01 + MO Center= 2.5D-17, -2.2D-18, -6.6D-18, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.647644 1 Ne s 10 -1.415770 1 Ne dxx 13 -1.415770 1 Ne dyy 15 -1.415770 1 Ne dzz 1 -0.439626 1 Ne s 2 0.393902 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.18E-4 2.18E-4 2.20E-4 4.40E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.70E-2 1.70E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.20E-2 5.45E-2 5.70E-2 5.70E-2 5.70E-2 5.70E-2 1.14E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 3.00E-3 4.50E-3 7.00E-3 5.01E-3 5.10E-3 5.31E-3 1.06E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 6.00E-3 6.25E-3 7.00E-3 6.24E-3 6.63E-3 7.23E-3 1.45E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 5.00E-3 6.25E-3 8.00E-3 6.09E-3 6.20E-3 6.31E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.20E-2 1.27E-2 1.40E-2 1.19E-2 1.23E-2 1.28E-2 2.56E-4 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 2.97E-4 2.98E-4 2.99E-4 4.99E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.76E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 4.70E-4 4.70E-4 4.70E-4 9.40E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 1.68E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.20E-2 5.45E-2 5.70E-2 5.75E-2 5.75E-2 5.75E-2 1.15E-2 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 9.98E-4 1.03E-3 1.04E-3 2.55E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 4.00E-3 3.84E-3 3.88E-3 3.89E-3 3.89E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.80E-2 8.02E-2 8.40E-2 8.50E-2 8.50E-2 8.50E-2 8.50E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.50E-2 8.70E-2 9.10E-2 9.34E-2 9.34E-2 9.34E-2 9.34E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 1.24D-04s - Task times cpu: 0.4s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F T T F 0.000000 1.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -9181,12 +12930,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + VS98 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -9198,7 +12946,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9213,7 +12961,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -9222,17 +12970,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 VS98 Exchange (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -9241,165 +12984,274 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 2.8 + Time prior to 1st pass: 2.8 - Time after variat. SCF: 12.1 - Time prior to 1st pass: 12.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.5505254107 -1.29D+02 5.35D-03 1.89D-01 12.2 - d= 0,ls=0.0,diis 2 -128.5523880353 -1.86D-03 3.46D-04 1.11D-04 12.3 - d= 0,ls=0.0,diis 3 -128.5523877011 3.34D-07 1.94D-04 5.49D-05 12.3 - d= 0,ls=0.0,diis 4 -128.5523916372 -3.94D-06 8.26D-06 1.07D-07 12.4 - d= 0,ls=0.0,diis 5 -128.5523916449 -7.77D-09 2.23D-08 7.84D-13 12.5 + d= 0,ls=0.0,diis 1 -128.5505254105 -1.29D+02 5.35D-03 1.89D-01 2.8 + d= 0,ls=0.0,diis 2 -128.5523880351 -1.86D-03 3.46D-04 1.11D-04 2.8 + d= 0,ls=0.0,diis 3 -128.5523877009 3.34D-07 1.94D-04 5.49D-05 2.8 + d= 0,ls=0.0,diis 4 -128.5523916370 -3.94D-06 8.26D-06 1.07D-07 2.9 + d= 0,ls=0.0,diis 5 -128.5523916447 -7.77D-09 2.23D-08 7.84D-13 2.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.552391644926 - One electron energy = -182.535258862158 - Coulomb energy = 66.084501713453 - Exchange-Corr. energy = -12.101634496222 + Total DFT energy = -128.552391644733 + One electron energy = -182.535258862168 + Coulomb energy = 66.084501713654 + Exchange-Corr. energy = -12.101634496219 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999401184 - Total iterative time = 0.4s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.057243D+01 - MO Center= 7.8D-19, -6.0D-20, -3.9D-18, r^2= 9.6D-03 + MO Center= 1.1D-17, 1.1D-17, 1.8D-18, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.998085 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.317437D+00 - MO Center= -2.9D-17, -1.6D-17, 1.2D-16, r^2= 2.8D-01 + MO Center= 2.1D-17, -9.3D-17, 5.2D-17, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.563070 1 Ne s 3 0.523821 1 Ne s 1 -0.260119 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-4.608682D-01 - MO Center= -3.6D-17, 2.5D-17, 8.2D-17, r^2= 3.5D-01 + MO Center= -4.0D-17, -4.0D-18, 6.2D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.806767 1 Ne px 7 0.324069 1 Ne px - + 4 0.587737 1 Ne px 6 -0.555125 1 Ne pz + 7 0.236087 1 Ne px 9 -0.222987 1 Ne pz + Vector 4 Occ=2.000000D+00 E=-4.608682D-01 - MO Center= -3.4D-17, -3.2D-17, -1.1D-16, r^2= 3.5D-01 + MO Center= -6.5D-17, 9.0D-17, -4.1D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.804145 1 Ne pz 9 0.323016 1 Ne pz - + 5 0.610238 1 Ne py 6 -0.386667 1 Ne pz + 4 -0.362906 1 Ne px 8 0.245126 1 Ne py + 9 -0.155320 1 Ne pz + Vector 5 Occ=2.000000D+00 E=-4.608682D-01 - MO Center= -5.3D-17, 9.8D-17, 8.4D-18, r^2= 3.5D-01 + MO Center= -6.3D-17, -8.2D-17, -5.0D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.803027 1 Ne py 8 0.322567 1 Ne py - + 5 0.530289 1 Ne py 6 0.442638 1 Ne pz + 4 0.420080 1 Ne px 8 0.213011 1 Ne py + 9 0.177803 1 Ne pz 7 0.168741 1 Ne px + Vector 6 Occ=0.000000D+00 E= 8.773353D-01 - MO Center= 3.4D-16, 1.4D-15, 3.1D-16, r^2= 1.1D+00 + MO Center= 1.5D-15, 8.1D-17, -7.2D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.031729 1 Ne py 5 -0.749666 1 Ne py - 7 0.224611 1 Ne px 9 0.215210 1 Ne pz - 4 -0.163205 1 Ne px 6 -0.156374 1 Ne pz - + 7 1.072323 1 Ne px 4 -0.779163 1 Ne px + Vector 7 Occ=0.000000D+00 E= 8.773353D-01 - MO Center= 1.7D-15, -7.3D-16, 1.8D-15, r^2= 1.1D+00 + MO Center= -1.9D-16, 1.7D-15, 9.9D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.771051 1 Ne pz 7 0.685935 1 Ne px - 6 -0.560255 1 Ne pz 4 -0.498409 1 Ne px - 8 -0.310165 1 Ne py 5 0.225370 1 Ne py - + 8 1.069460 1 Ne py 5 -0.777083 1 Ne py + Vector 8 Occ=0.000000D+00 E= 8.773353D-01 - MO Center= 4.3D-16, -1.6D-17, -5.0D-16, r^2= 1.1D+00 + MO Center= 6.2D-18, -6.3D-17, 9.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.800170 1 Ne px 9 -0.721384 1 Ne pz - 4 -0.581413 1 Ne px 6 0.524166 1 Ne pz - + 9 1.072300 1 Ne pz 6 -0.779146 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.154258D+00 - MO Center= -2.2D-15, -6.1D-16, -1.7D-15, r^2= 9.1D-01 + MO Center= -1.2D-15, -1.6D-15, -1.1D-15, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.582864 1 Ne s 2 -1.485413 1 Ne s 10 -0.526313 1 Ne dxx 13 -0.526313 1 Ne dyy 15 -0.526313 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.678042D+00 - MO Center= -1.1D-16, -6.1D-18, 1.2D-16, r^2= 4.1D-01 + MO Center= 2.3D-16, -4.1D-17, 6.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.823367 1 Ne dxx 12 0.695157 1 Ne dxz - 15 -0.602950 1 Ne dzz 11 -0.542398 1 Ne dxy - 13 -0.220417 1 Ne dyy 14 -0.205988 1 Ne dyz - + 14 1.077481 1 Ne dyz 11 1.056799 1 Ne dxy + 12 -0.522195 1 Ne dxz 13 -0.339813 1 Ne dyy + 10 0.330456 1 Ne dxx + Vector 11 Occ=0.000000D+00 E= 2.678042D+00 - MO Center= -4.3D-16, 1.3D-16, 1.3D-16, r^2= 4.1D-01 + MO Center= -1.5D-16, 6.7D-17, 6.2D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.494550 1 Ne dxy 12 0.844989 1 Ne dxz - + 13 -0.815234 1 Ne dyy 10 0.755067 1 Ne dxx + 14 -0.663195 1 Ne dyz 11 -0.248906 1 Ne dxy + Vector 12 Occ=0.000000D+00 E= 2.678042D+00 - MO Center= -5.3D-17, 1.0D-16, -4.1D-17, r^2= 4.1D-01 + MO Center= 3.3D-17, -6.1D-17, 4.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.196734 1 Ne dxz 11 -0.674141 1 Ne dxy - 10 -0.540618 1 Ne dxx 13 0.497353 1 Ne dyy - 14 0.174252 1 Ne dyz - + 14 -1.180031 1 Ne dyz 11 1.105998 1 Ne dxy + 12 -0.549467 1 Ne dxz 10 -0.160325 1 Ne dxx + Vector 13 Occ=0.000000D+00 E= 2.678042D+00 - MO Center= -8.8D-18, 1.9D-17, -1.6D-16, r^2= 4.1D-01 + MO Center= -2.6D-17, 1.8D-17, 4.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.421799 1 Ne dyz 13 -0.527935 1 Ne dyy - 15 0.372467 1 Ne dzz 12 0.295896 1 Ne dxz - 10 0.155469 1 Ne dxx - + 12 0.861534 1 Ne dxz 15 0.836217 1 Ne dzz + 10 -0.460740 1 Ne dxx 11 0.384082 1 Ne dxy + 13 -0.375476 1 Ne dyy + Vector 14 Occ=0.000000D+00 E= 2.678042D+00 - MO Center= -5.8D-18, -2.3D-17, 2.8D-17, r^2= 4.1D-01 + MO Center= 7.7D-17, 7.3D-17, 5.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.951382 1 Ne dyz 15 -0.691827 1 Ne dzz - 13 0.648409 1 Ne dyy 12 -0.531999 1 Ne dxz - + 12 1.289048 1 Ne dxz 11 0.671171 1 Ne dxy + 15 -0.543240 1 Ne dzz 10 0.287551 1 Ne dxx + 13 0.255689 1 Ne dyy + Vector 15 Occ=0.000000D+00 E= 4.909516D+00 - MO Center= -5.7D-17, -3.1D-17, 3.1D-17, r^2= 5.7D-01 + MO Center= -1.0D-17, -2.8D-17, 5.0D-18, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.688886 1 Ne s 10 -1.423930 1 Ne dxx 13 -1.423930 1 Ne dyy 15 -1.423930 1 Ne dzz 1 -0.441672 1 Ne s 2 0.373148 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.16E-4 2.17E-4 2.18E-4 4.36E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.75E-2 1.80E-2 1.88E-2 1.88E-2 1.88E-2 1.88E-2 0.0 0.0 0.0 +dft: xc 5 5 5 3.70E-2 3.82E-2 3.90E-2 4.27E-2 4.27E-2 4.27E-2 8.54E-3 0.0 0.0 0.0 +dft:xcrho 30 42 50 1.20E-2 1.22E-2 1.30E-2 1.10E-2 1.14E-2 1.18E-2 2.36E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 3.00E-3 5.50E-3 8.00E-3 7.43E-3 7.72E-3 7.93E-3 1.59E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 5.00E-3 5.75E-3 7.00E-3 5.93E-3 6.18E-3 6.41E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.00E-3 3.25E-3 5.00E-3 1.98E-3 2.02E-3 2.08E-3 4.16E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 2.91E-4 2.91E-4 2.92E-4 4.86E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.72E-5 3.86E-5 7.72E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 4.65E-4 4.67E-4 4.68E-4 9.36E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.68E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 3.70E-2 3.82E-2 3.90E-2 4.31E-2 4.31E-2 4.31E-2 8.63E-3 0.0 0.0 0.0 +dft:dgemm 41 41 41 0.0 5.00E-4 1.00E-3 9.99E-4 1.03E-3 1.05E-3 2.55E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.50E-3 4.00E-3 3.86E-3 3.89E-3 3.91E-3 3.91E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.50E-2 6.67E-2 6.80E-2 7.06E-2 7.06E-2 7.06E-2 7.06E-2 0.0 0.0 0.0 +dft:total 1 1 1 7.00E-2 7.35E-2 7.60E-2 7.96E-2 7.96E-2 7.96E-2 7.96E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.49D+02 + with a timing overhead of 7.47D-05s - Task times cpu: 0.4s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 T F F F F 1.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -9417,12 +13269,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN I Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -9434,7 +13286,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9449,7 +13301,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -9458,18 +13310,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN1 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -9478,167 +13324,273 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 2.9 + Time prior to 1st pass: 2.9 - Time after variat. SCF: 12.5 - Time prior to 1st pass: 12.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -129.2516711214 -1.29D+02 3.34D-03 6.77D-03 12.6 - d= 0,ls=0.0,diis 2 -129.2520791169 -4.08D-04 9.44D-04 1.60D-03 12.7 - d= 0,ls=0.0,diis 3 -129.2521850552 -1.06D-04 4.31D-05 1.44D-06 12.8 - d= 0,ls=0.0,diis 4 -129.2521851121 -5.69D-08 1.54D-06 4.13D-09 12.8 + d= 0,ls=0.0,diis 1 -129.2516711181 -1.29D+02 3.34D-03 6.77D-03 2.9 + d= 0,ls=0.0,diis 2 -129.2520791136 -4.08D-04 9.44D-04 1.60D-03 2.9 + d= 0,ls=0.0,diis 3 -129.2521850551 -1.06D-04 4.31D-05 1.44D-06 2.9 + d= 0,ls=0.0,diis 4 -129.2521851120 -5.69D-08 1.54D-06 4.13D-09 2.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -129.252185112092 - One electron energy = -182.747701716005 - Coulomb energy = 66.339467522722 - Exchange-Corr. energy = -12.843950918809 + Total DFT energy = -129.252185111977 + One electron energy = -182.747701715246 + Coulomb energy = 66.339467522033 + Exchange-Corr. energy = -12.843950918763 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999412484 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.281762D+01 - MO Center= -1.2D-18, 6.0D-18, 3.1D-18, r^2= 9.5D-03 + MO Center= -2.4D-19, -1.4D-18, -1.1D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000425 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.992678D+00 - MO Center= 1.2D-17, -2.6D-17, 1.5D-17, r^2= 2.7D-01 + MO Center= -3.5D-18, 6.1D-17, -9.2D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.581727 1 Ne s 3 0.487697 1 Ne s 1 -0.257322 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-9.121251D-01 - MO Center= 4.2D-17, 1.1D-16, -1.3D-17, r^2= 3.5D-01 + MO Center= 3.4D-17, -2.5D-17, 3.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.610708 1 Ne py 6 0.493883 1 Ne pz - 8 0.242359 1 Ne py 4 0.200714 1 Ne px - 9 0.195997 1 Ne pz - + 6 0.693047 1 Ne pz 5 0.331857 1 Ne py + 9 0.275035 1 Ne pz 4 0.258316 1 Ne px + Vector 4 Occ=2.000000D+00 E=-9.121251D-01 - MO Center= 3.1D-17, -1.3D-17, 2.1D-17, r^2= 3.5D-01 + MO Center= -8.1D-17, -1.3D-17, 1.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.560758 1 Ne pz 5 0.533040 1 Ne py - 4 -0.242050 1 Ne px 9 -0.222536 1 Ne pz - 8 0.211536 1 Ne py - + 4 0.634923 1 Ne px 6 -0.389708 1 Ne pz + 5 0.319642 1 Ne py 7 0.251968 1 Ne px + 9 -0.154655 1 Ne pz + Vector 5 Occ=2.000000D+00 E=-9.121251D-01 - MO Center= 3.4D-17, 5.0D-17, -1.4D-18, r^2= 3.5D-01 + MO Center= 2.6D-17, -4.2D-17, 6.8D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.747192 1 Ne px 6 -0.314325 1 Ne pz - 7 0.296522 1 Ne px - + 5 0.666986 1 Ne py 4 -0.432800 1 Ne px + 8 0.264693 1 Ne py 7 -0.171756 1 Ne px + 6 -0.158063 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 1.031589D+00 - MO Center= -2.7D-17, -6.8D-17, -5.3D-17, r^2= 1.1D+00 + MO Center= -9.0D-17, 1.1D-16, 8.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.810152 1 Ne px 4 -0.586455 1 Ne px - 8 0.574902 1 Ne py 9 0.419922 1 Ne pz - 5 -0.416162 1 Ne py 6 -0.303975 1 Ne pz - + 8 -0.692371 1 Ne py 7 0.648732 1 Ne px + 9 -0.512798 1 Ne pz 5 0.501196 1 Ne py + 4 -0.469606 1 Ne px 6 0.371206 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 1.031589D+00 - MO Center= 1.3D-16, -7.8D-17, -8.6D-17, r^2= 1.1D+00 + MO Center= 4.1D-17, 1.5D-17, 5.3D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.711306 1 Ne px 8 -0.680313 1 Ne py - 4 -0.514902 1 Ne px 5 0.492467 1 Ne py - 9 -0.440921 1 Ne pz 6 0.319175 1 Ne pz - + 7 0.859488 1 Ne px 4 -0.622168 1 Ne px + 8 0.475214 1 Ne py 9 0.445697 1 Ne pz + 5 -0.343999 1 Ne py 6 -0.322632 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 1.031589D+00 - MO Center= 2.7D-17, -1.2D-16, 2.1D-16, r^2= 1.1D+00 + MO Center= 1.6D-16, 5.3D-16, -6.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.890195 1 Ne pz 6 -0.644397 1 Ne pz - 8 -0.608157 1 Ne py 5 0.440234 1 Ne py - + 9 0.837607 1 Ne pz 8 -0.676747 1 Ne py + 6 -0.606329 1 Ne pz 5 0.489886 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.287426D+00 - MO Center= 2.2D-17, 2.1D-16, -2.3D-16, r^2= 9.4D-01 + MO Center= 6.5D-17, -6.2D-16, 6.0D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.680101 1 Ne s 2 -1.464381 1 Ne s 10 -0.574746 1 Ne dxx 13 -0.574746 1 Ne dyy 15 -0.574746 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.969361D+00 - MO Center= -4.4D-17, 6.3D-17, -3.6D-17, r^2= 4.1D-01 + MO Center= 3.2D-17, -9.3D-17, 5.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.445042 1 Ne dxy 12 -0.827298 1 Ne dxz - 14 0.475835 1 Ne dyz - + 14 1.475870 1 Ne dyz 11 0.894853 1 Ne dxy + Vector 11 Occ=0.000000D+00 E= 2.969361D+00 - MO Center= -1.2D-16, 1.2D-16, 1.9D-16, r^2= 4.1D-01 + MO Center= -2.0D-17, -1.9D-18, 5.3D-19, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.494065 1 Ne dxz 11 0.856604 1 Ne dxy - + 10 0.883348 1 Ne dxx 13 -0.840576 1 Ne dyy + Vector 12 Occ=0.000000D+00 E= 2.969361D+00 - MO Center= -1.5D-17, -4.9D-17, -4.5D-17, r^2= 4.1D-01 + MO Center= -2.1D-16, -6.9D-17, 9.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.361634 1 Ne dyz 15 0.524483 1 Ne dzz - 10 -0.471845 1 Ne dxx 11 -0.353952 1 Ne dxy - + 12 -1.133440 1 Ne dxz 11 1.086552 1 Ne dxy + 14 -0.711253 1 Ne dyz + Vector 13 Occ=0.000000D+00 E= 2.969361D+00 - MO Center= 5.7D-18, 1.6D-16, 4.8D-17, r^2= 4.1D-01 + MO Center= 3.5D-17, -2.9D-17, -1.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.842855 1 Ne dzz 14 0.782371 1 Ne dyz - 13 0.628657 1 Ne dyy 12 0.252001 1 Ne dxz - 10 0.214198 1 Ne dxx - + 12 1.304915 1 Ne dxz 11 0.975592 1 Ne dxy + 14 -0.551196 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.969361D+00 - MO Center= -2.6D-17, 2.6D-17, -8.2D-18, r^2= 4.1D-01 + MO Center= -4.1D-18, 7.6D-17, -6.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.855115 1 Ne dxx 13 -0.769399 1 Ne dyy - 14 0.554404 1 Ne dyz 11 -0.177195 1 Ne dxy - + 15 0.988439 1 Ne dzz 13 -0.525814 1 Ne dyy + 10 -0.462625 1 Ne dxx 11 -0.243004 1 Ne dxy + Vector 15 Occ=0.000000D+00 E= 5.290230D+00 - MO Center= 2.0D-17, 4.8D-18, 4.7D-17, r^2= 5.4D-01 + MO Center= -3.2D-17, 2.3D-17, 2.0D-17, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.599002 1 Ne s 10 -1.405021 1 Ne dxx 13 -1.405021 1 Ne dyy 15 -1.405021 1 Ne dzz 1 -0.438181 1 Ne s 2 0.424258 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.72E-4 1.72E-4 1.73E-4 4.33E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.77E-2 1.80E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.00E-2 2.07E-2 2.10E-2 2.05E-2 2.05E-2 2.05E-2 5.14E-3 0.0 0.0 0.0 +dft:xcrho 24 34 40 1.00E-3 1.00E-3 1.00E-3 1.82E-3 1.87E-3 1.93E-3 4.83E-5 0.0 0.0 0.0 +dft:tabcd 24 34 40 1.00E-3 1.50E-3 3.00E-3 1.25E-3 1.28E-3 1.33E-3 3.32E-5 0.0 0.0 0.0 +dft:ebf 24 34 40 2.00E-3 2.50E-3 3.00E-3 1.64E-3 1.69E-3 1.75E-3 4.36E-5 0.0 0.0 0.0 +dft:excf 24 34 40 9.99E-4 1.50E-3 3.00E-3 2.72E-3 2.82E-3 2.93E-3 7.32E-5 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 0.0 0.0 2.32E-4 2.33E-4 2.35E-4 4.70E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.88E-5 3.02E-5 3.17E-5 7.93E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 0.0 0.0 0.0 3.63E-4 3.64E-4 3.65E-4 9.13E-5 0.0 0.0 0.0 +dft:diis 4 4 4 0.0 0.0 0.0 1.32E-3 1.32E-3 1.32E-3 3.29E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.00E-2 2.07E-2 2.10E-2 2.09E-2 2.09E-2 2.09E-2 5.22E-3 0.0 0.0 0.0 +dft:dgemm 33 33 33 9.99E-4 9.99E-4 1.00E-3 7.93E-4 8.20E-4 8.33E-4 2.53E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.50E-3 4.00E-3 3.86E-3 3.89E-3 3.91E-3 3.91E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.40E-2 4.47E-2 4.60E-2 4.74E-2 4.74E-2 4.74E-2 4.74E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.80E-2 5.12E-2 5.30E-2 5.56E-2 5.56E-2 5.56E-2 5.56E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.02D+02 + with a timing overhead of 8.08D-05s - Task times cpu: 0.4s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 1.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -9656,12 +13608,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN I RPA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -9673,7 +13625,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9688,7 +13640,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -9697,18 +13649,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN1RPA Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -9717,171 +13663,278 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 2.9 + Time prior to 1st pass: 2.9 - Time after variat. SCF: 12.9 - Time prior to 1st pass: 12.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -129.4532163419 -1.29D+02 3.60D-03 7.83D-03 13.0 - d= 0,ls=0.0,diis 2 -129.4536928920 -4.77D-04 1.01D-03 1.87D-03 13.1 - d= 0,ls=0.0,diis 3 -129.4538158393 -1.23D-04 4.48D-05 1.81D-06 13.2 - d= 0,ls=0.0,diis 4 -129.4538159088 -6.95D-08 1.89D-06 5.08D-09 13.2 + d= 0,ls=0.0,diis 1 -129.4532163378 -1.29D+02 3.60D-03 7.83D-03 3.0 + d= 0,ls=0.0,diis 2 -129.4536928879 -4.77D-04 1.01D-03 1.87D-03 3.0 + d= 0,ls=0.0,diis 3 -129.4538158391 -1.23D-04 4.48D-05 1.81D-06 3.0 + d= 0,ls=0.0,diis 4 -129.4538159087 -6.95D-08 1.89D-06 5.08D-09 3.0 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -129.453815908781 - One electron energy = -182.763282377814 - Coulomb energy = 66.357484461988 - Exchange-Corr. energy = -13.048017992955 + Total DFT energy = -129.453815908665 + One electron energy = -182.763282376438 + Coulomb energy = 66.357484460582 + Exchange-Corr. energy = -13.048017992810 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999414193 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.283677D+01 - MO Center= 8.3D-19, -7.5D-18, 3.4D-18, r^2= 9.5D-03 + MO Center= -6.6D-18, -6.8D-18, -3.9D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000425 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-2.011958D+00 - MO Center= 6.2D-17, -8.2D-18, -6.8D-17, r^2= 2.7D-01 + MO Center= 1.3D-16, -9.9D-17, 2.4D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.581937 1 Ne s 3 0.487238 1 Ne s 1 -0.257312 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-9.312921D-01 - MO Center= -4.3D-17, 4.1D-17, 1.2D-16, r^2= 3.5D-01 + MO Center= -9.6D-17, 2.2D-16, -1.7D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.715831 1 Ne pz 5 0.375237 1 Ne py - 9 0.283544 1 Ne pz - + 5 0.617777 1 Ne py 6 -0.458359 1 Ne pz + 4 -0.256865 1 Ne px 8 0.244704 1 Ne py + 9 -0.181558 1 Ne pz + Vector 4 Occ=2.000000D+00 E=-9.312921D-01 - MO Center= -5.7D-18, 4.7D-17, 1.5D-17, r^2= 3.5D-01 + MO Center= -5.1D-18, -4.7D-17, -2.7D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.561444 1 Ne px 5 -0.538335 1 Ne py - 6 0.229558 1 Ne pz 7 0.222391 1 Ne px - 8 -0.213237 1 Ne py - + 6 0.543771 1 Ne pz 5 0.525386 1 Ne py + 4 0.293263 1 Ne px 9 0.215390 1 Ne pz + 8 0.208108 1 Ne py + Vector 5 Occ=2.000000D+00 E=-9.312921D-01 - MO Center= -5.1D-17, -6.7D-17, 1.5D-17, r^2= 3.5D-01 + MO Center= -9.2D-17, 2.9D-17, 5.1D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.581376 1 Ne px 5 0.476564 1 Ne py - 6 -0.304318 1 Ne pz 7 0.230285 1 Ne px - 8 0.188769 1 Ne py - + 4 0.711152 1 Ne px 6 -0.389796 1 Ne pz + 7 0.281691 1 Ne px 9 -0.154400 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 1.013865D+00 - MO Center= 6.4D-17, -1.1D-16, -3.6D-17, r^2= 1.1D+00 + MO Center= -7.0D-17, -2.1D-16, -4.6D-18, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.875932 1 Ne py 5 -0.633703 1 Ne py - 9 0.599470 1 Ne pz 6 -0.433693 1 Ne pz - 7 -0.192028 1 Ne px - + 8 0.989526 1 Ne py 5 -0.715884 1 Ne py + 7 0.404535 1 Ne px 4 -0.292666 1 Ne px + Vector 7 Occ=0.000000D+00 E= 1.013865D+00 - MO Center= 1.2D-16, 2.8D-17, -1.0D-16, r^2= 1.1D+00 + MO Center= 1.1D-16, -5.0D-17, 4.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.693633 1 Ne pz 8 -0.599334 1 Ne py - 7 -0.568479 1 Ne px 6 -0.501817 1 Ne pz - 5 0.433595 1 Ne py 4 0.411273 1 Ne px - + 9 1.012023 1 Ne pz 6 -0.732160 1 Ne pz + 7 0.270149 1 Ne px 8 -0.257535 1 Ne py + 4 -0.195443 1 Ne px 5 0.186317 1 Ne py + Vector 8 Occ=0.000000D+00 E= 1.013865D+00 - MO Center= 1.3D-16, -4.4D-17, 1.0D-16, r^2= 1.1D+00 + MO Center= 1.5D-16, -1.1D-16, -6.0D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.896355 1 Ne px 4 -0.648479 1 Ne px - 9 0.568336 1 Ne pz 6 -0.411169 1 Ne pz - 8 -0.192451 1 Ne py - + 7 0.962739 1 Ne px 4 -0.696505 1 Ne px + 8 -0.343525 1 Ne py 9 -0.344412 1 Ne pz + 5 0.248527 1 Ne py 6 0.249169 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.269309D+00 - MO Center= -3.5D-16, 5.0D-18, 1.1D-16, r^2= 9.4D-01 + MO Center= -2.1D-16, 3.9D-16, -3.8D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.679793 1 Ne s 2 -1.464356 1 Ne s 10 -0.574538 1 Ne dxx 13 -0.574538 1 Ne dyy 15 -0.574538 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.950204D+00 - MO Center= -9.5D-17, 8.3D-17, -3.9D-17, r^2= 4.1D-01 + MO Center= 2.2D-17, 1.2D-16, -5.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.639943 1 Ne dxy 12 -0.496576 1 Ne dxz - 14 0.212808 1 Ne dyz - + 13 0.784358 1 Ne dyy 10 -0.703277 1 Ne dxx + 14 -0.566101 1 Ne dyz 12 0.477015 1 Ne dxz + 11 -0.468194 1 Ne dxy + Vector 11 Occ=0.000000D+00 E= 2.950204D+00 - MO Center= 1.1D-17, 1.1D-16, 7.1D-17, r^2= 4.1D-01 + MO Center= 1.7D-17, 1.5D-16, -1.4D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.581857 1 Ne dyz 15 0.373102 1 Ne dzz - 11 -0.219562 1 Ne dxy 10 -0.191003 1 Ne dxx - 13 -0.182099 1 Ne dyy 12 -0.178400 1 Ne dxz - + 12 -1.145695 1 Ne dxz 11 1.084401 1 Ne dxy + 13 0.403387 1 Ne dyy 10 -0.277407 1 Ne dxx + Vector 12 Occ=0.000000D+00 E= 2.950204D+00 - MO Center= -2.2D-16, 6.3D-17, -1.1D-18, r^2= 4.1D-01 + MO Center= -1.3D-17, -3.2D-17, 1.9D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.379104 1 Ne dxz 15 0.526307 1 Ne dzz - 11 0.489837 1 Ne dxy 10 -0.297973 1 Ne dxx - 13 -0.228334 1 Ne dyy - + 14 1.577939 1 Ne dyz 10 -0.384470 1 Ne dxx + 11 -0.255058 1 Ne dxy 15 0.211957 1 Ne dzz + 13 0.172513 1 Ne dyy + Vector 13 Occ=0.000000D+00 E= 2.950204D+00 - MO Center= -4.0D-19, -7.3D-17, -4.2D-17, r^2= 4.1D-01 + MO Center= -1.4D-16, 1.2D-16, 8.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.861787 1 Ne dxz 15 -0.737402 1 Ne dzz - 14 0.626502 1 Ne dyz 13 0.607505 1 Ne dyy - + 11 1.234004 1 Ne dxy 12 1.145872 1 Ne dxz + 15 0.223166 1 Ne dzz 10 -0.156083 1 Ne dxx + Vector 14 Occ=0.000000D+00 E= 2.950204D+00 - MO Center= 1.2D-16, 1.0D-16, 9.2D-18, r^2= 4.1D-01 + MO Center= 7.1D-17, 3.3D-17, 9.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.926066 1 Ne dxx 13 -0.734857 1 Ne dyy - 12 0.277451 1 Ne dxz 14 0.194044 1 Ne dyz - 15 -0.191209 1 Ne dzz - + 15 0.939588 1 Ne dzz 10 -0.506229 1 Ne dxx + 13 -0.433360 1 Ne dyy 14 -0.427073 1 Ne dyz + 12 -0.383110 1 Ne dxz + Vector 15 Occ=0.000000D+00 E= 5.271527D+00 - MO Center= -5.6D-19, 8.8D-18, 2.6D-17, r^2= 5.4D-01 + MO Center= 1.1D-17, -5.9D-18, 5.4D-19, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.599406 1 Ne s 10 -1.405105 1 Ne dxx 13 -1.405105 1 Ne dyy 15 -1.405105 1 Ne dzz 1 -0.438186 1 Ne s 2 0.424057 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.70E-4 1.71E-4 1.72E-4 4.31E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.80E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.80E-2 1.90E-2 2.00E-2 2.10E-2 2.10E-2 2.10E-2 5.25E-3 0.0 0.0 0.0 +dft:xcrho 24 34 40 0.0 2.00E-3 3.00E-3 1.85E-3 1.88E-3 1.92E-3 4.80E-5 0.0 0.0 0.0 +dft:tabcd 24 34 40 0.0 1.25E-3 3.00E-3 1.29E-3 1.72E-3 2.35E-3 5.87E-5 0.0 0.0 0.0 +dft:ebf 24 34 40 0.0 5.00E-4 1.00E-3 1.62E-3 1.68E-3 1.73E-3 4.32E-5 0.0 0.0 0.0 +dft:excf 24 34 40 3.00E-3 3.25E-3 4.00E-3 2.69E-3 2.80E-3 2.91E-3 7.27E-5 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 0.0 0.0 2.38E-4 2.39E-4 2.40E-4 4.79E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.93E-5 2.99E-5 3.05E-5 7.63E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 1.00E-3 1.00E-3 1.00E-3 3.69E-4 3.70E-4 3.71E-4 9.27E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 1.33E-3 1.34E-3 1.34E-3 3.34E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.80E-2 1.90E-2 2.00E-2 2.14E-2 2.14E-2 2.14E-2 5.34E-3 0.0 0.0 0.0 +dft:dgemm 33 33 33 9.99E-4 1.00E-3 1.00E-3 7.85E-4 8.15E-4 8.26E-4 2.50E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 4.00E-3 5.00E-3 3.97E-3 4.01E-3 4.02E-3 4.02E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.10E-2 4.47E-2 4.80E-2 4.81E-2 4.81E-2 4.81E-2 4.81E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.70E-2 5.12E-2 5.60E-2 5.69E-2 5.69E-2 5.69E-2 5.69E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.02D+02 + with a timing overhead of 6.06D-05s - Task times cpu: 0.4s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 T F F F F 1.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -9899,12 +13952,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN II Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -9916,7 +13969,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9931,7 +13984,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -9940,18 +13993,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN2 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -9960,167 +14007,277 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 3.0 + Time prior to 1st pass: 3.0 - Time after variat. SCF: 13.3 - Time prior to 1st pass: 13.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -129.2516711214 -1.29D+02 3.34D-03 6.77D-03 13.4 - d= 0,ls=0.0,diis 2 -129.2520791169 -4.08D-04 9.44D-04 1.60D-03 13.5 - d= 0,ls=0.0,diis 3 -129.2521850552 -1.06D-04 4.31D-05 1.44D-06 13.5 - d= 0,ls=0.0,diis 4 -129.2521851121 -5.69D-08 1.54D-06 4.13D-09 13.6 + d= 0,ls=0.0,diis 1 -129.2516711181 -1.29D+02 3.34D-03 6.77D-03 3.0 + d= 0,ls=0.0,diis 2 -129.2520791136 -4.08D-04 9.44D-04 1.60D-03 3.0 + d= 0,ls=0.0,diis 3 -129.2521850551 -1.06D-04 4.31D-05 1.44D-06 3.0 + d= 0,ls=0.0,diis 4 -129.2521851120 -5.69D-08 1.54D-06 4.13D-09 3.0 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -129.252185112092 - One electron energy = -182.747701716005 - Coulomb energy = 66.339467522722 - Exchange-Corr. energy = -12.843950918809 + Total DFT energy = -129.252185111977 + One electron energy = -182.747701715246 + Coulomb energy = 66.339467522033 + Exchange-Corr. energy = -12.843950918763 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999412484 - Total iterative time = 0.4s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.281762D+01 - MO Center= -1.2D-18, 6.0D-18, 3.1D-18, r^2= 9.5D-03 + MO Center= -7.8D-18, -4.5D-18, -4.2D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000425 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.992678D+00 - MO Center= 1.2D-17, -2.6D-17, 1.5D-17, r^2= 2.7D-01 + MO Center= 2.9D-17, -6.4D-17, -3.2D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.581727 1 Ne s 3 0.487697 1 Ne s 1 -0.257322 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-9.121251D-01 - MO Center= 4.2D-17, 1.1D-16, -1.3D-17, r^2= 3.5D-01 + MO Center= -2.1D-17, 1.1D-17, 1.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.610708 1 Ne py 6 0.493883 1 Ne pz - 8 0.242359 1 Ne py 4 0.200714 1 Ne px - 9 0.195997 1 Ne pz - + 5 0.611536 1 Ne py 6 -0.529952 1 Ne pz + 8 0.242687 1 Ne py 9 -0.210311 1 Ne pz + Vector 4 Occ=2.000000D+00 E=-9.121251D-01 - MO Center= 3.1D-17, -1.3D-17, 2.1D-17, r^2= 3.5D-01 + MO Center= -8.5D-18, 2.2D-17, -9.7D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.560758 1 Ne pz 5 0.533040 1 Ne py - 4 -0.242050 1 Ne px 9 -0.222536 1 Ne pz - 8 0.211536 1 Ne py - + 6 0.554240 1 Ne pz 5 0.504736 1 Ne py + 4 -0.308593 1 Ne px 9 0.219950 1 Ne pz + 8 0.200304 1 Ne py + Vector 5 Occ=2.000000D+00 E=-9.121251D-01 - MO Center= 3.4D-17, 5.0D-17, -1.4D-18, r^2= 3.5D-01 + MO Center= -3.6D-18, 5.4D-17, -1.3D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.747192 1 Ne px 6 -0.314325 1 Ne pz - 7 0.296522 1 Ne px - + 4 0.748061 1 Ne px 7 0.296867 1 Ne px + 6 0.262943 1 Ne pz 5 0.168628 1 Ne py + Vector 6 Occ=0.000000D+00 E= 1.031589D+00 - MO Center= -2.7D-17, -6.8D-17, -5.3D-17, r^2= 1.1D+00 + MO Center= -7.5D-18, 3.2D-17, 4.4D-18, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.810152 1 Ne px 4 -0.586455 1 Ne px - 8 0.574902 1 Ne py 9 0.419922 1 Ne pz - 5 -0.416162 1 Ne py 6 -0.303975 1 Ne pz - + 7 0.945673 1 Ne px 4 -0.684556 1 Ne px + 9 -0.487562 1 Ne pz 6 0.352938 1 Ne pz + 8 -0.176579 1 Ne py + Vector 7 Occ=0.000000D+00 E= 1.031589D+00 - MO Center= 1.3D-16, -7.8D-17, -8.6D-17, r^2= 1.1D+00 + MO Center= 9.2D-17, -1.2D-16, 1.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.711306 1 Ne px 8 -0.680313 1 Ne py - 4 -0.514902 1 Ne px 5 0.492467 1 Ne py - 9 -0.440921 1 Ne pz 6 0.319175 1 Ne pz - + 9 -0.749118 1 Ne pz 8 0.734854 1 Ne py + 6 0.542273 1 Ne pz 5 -0.531948 1 Ne py + 7 -0.249010 1 Ne px 4 0.180254 1 Ne px + Vector 8 Occ=0.000000D+00 E= 1.031589D+00 - MO Center= 2.7D-17, -1.2D-16, 2.1D-16, r^2= 1.1D+00 + MO Center= 3.4D-16, 5.3D-16, 4.3D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.890195 1 Ne pz 6 -0.644397 1 Ne pz - 8 -0.608157 1 Ne py 5 0.440234 1 Ne py - + 8 0.769417 1 Ne py 9 0.603573 1 Ne pz + 5 -0.556968 1 Ne py 7 0.454853 1 Ne px + 6 -0.436916 1 Ne pz 4 -0.329260 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.287426D+00 - MO Center= 2.2D-17, 2.1D-16, -2.3D-16, r^2= 9.4D-01 + MO Center= -3.6D-16, -3.6D-16, -7.4D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.680101 1 Ne s 2 -1.464381 1 Ne s 10 -0.574746 1 Ne dxx 13 -0.574746 1 Ne dyy 15 -0.574746 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.969361D+00 - MO Center= -4.4D-17, 6.3D-17, -3.6D-17, r^2= 4.1D-01 + MO Center= 3.5D-17, -1.5D-17, 4.7D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.445042 1 Ne dxy 12 -0.827298 1 Ne dxz - 14 0.475835 1 Ne dyz - + 14 1.203612 1 Ne dyz 12 0.595578 1 Ne dxz + 10 -0.527123 1 Ne dxx 13 0.486737 1 Ne dyy + 11 0.404719 1 Ne dxy + Vector 11 Occ=0.000000D+00 E= 2.969361D+00 - MO Center= -1.2D-16, 1.2D-16, 1.9D-16, r^2= 4.1D-01 + MO Center= -1.0D-16, 7.0D-17, -9.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.494065 1 Ne dxz 11 0.856604 1 Ne dxy - + 14 0.893077 1 Ne dyz 13 -0.695153 1 Ne dyy + 10 0.684507 1 Ne dxx 11 0.510621 1 Ne dxy + 12 0.194628 1 Ne dxz + Vector 12 Occ=0.000000D+00 E= 2.969361D+00 - MO Center= -1.5D-17, -4.9D-17, -4.5D-17, r^2= 4.1D-01 + MO Center= 2.1D-17, -2.0D-17, -3.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.361634 1 Ne dyz 15 0.524483 1 Ne dzz - 10 -0.471845 1 Ne dxx 11 -0.353952 1 Ne dxy - + 12 1.590608 1 Ne dxz 11 -0.475191 1 Ne dxy + 14 -0.428453 1 Ne dyz + Vector 13 Occ=0.000000D+00 E= 2.969361D+00 - MO Center= 5.7D-18, 1.6D-16, 4.8D-17, r^2= 4.1D-01 + MO Center= -6.1D-17, -7.9D-17, 4.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.842855 1 Ne dzz 14 0.782371 1 Ne dyz - 13 0.628657 1 Ne dyy 12 0.252001 1 Ne dxz - 10 0.214198 1 Ne dxx - + 11 1.525916 1 Ne dxy 14 -0.754459 1 Ne dyz + 12 0.275739 1 Ne dxz + Vector 14 Occ=0.000000D+00 E= 2.969361D+00 - MO Center= -2.6D-17, 2.6D-17, -8.2D-18, r^2= 4.1D-01 + MO Center= -4.5D-17, -3.4D-17, 1.4D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.855115 1 Ne dxx 13 -0.769399 1 Ne dyy - 14 0.554404 1 Ne dyz 11 -0.177195 1 Ne dxy - + 15 0.995720 1 Ne dzz 13 -0.520708 1 Ne dyy + 10 -0.475013 1 Ne dxx + Vector 15 Occ=0.000000D+00 E= 5.290230D+00 - MO Center= 2.0D-17, 4.8D-18, 4.7D-17, r^2= 5.4D-01 + MO Center= 5.7D-18, -1.1D-17, -6.6D-18, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.599002 1 Ne s 10 -1.405021 1 Ne dxx 13 -1.405021 1 Ne dyy 15 -1.405021 1 Ne dzz 1 -0.438181 1 Ne s 2 0.424258 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.73E-4 1.74E-4 1.75E-4 4.38E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.77E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.10E-2 2.20E-2 2.30E-2 2.23E-2 2.23E-2 2.23E-2 5.58E-3 0.0 0.0 0.0 +dft:xcrho 28 34 36 0.0 1.00E-3 2.00E-3 1.83E-3 1.90E-3 2.01E-3 5.58E-5 0.0 0.0 0.0 +dft:tabcd 28 34 36 2.00E-3 2.50E-3 3.00E-3 1.27E-3 1.40E-3 1.74E-3 4.83E-5 0.0 0.0 0.0 +dft:ebf 28 34 36 0.0 5.00E-4 2.00E-3 1.63E-3 1.68E-3 1.72E-3 4.78E-5 0.0 0.0 0.0 +dft:excf 28 34 36 2.00E-3 3.50E-3 5.00E-3 4.54E-3 4.67E-3 4.77E-3 1.32E-4 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 0.0 0.0 2.39E-4 2.39E-4 2.40E-4 4.80E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.84E-5 2.98E-5 3.12E-5 7.81E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 1.00E-3 1.75E-3 2.00E-3 3.82E-4 3.83E-4 3.85E-4 9.63E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.75E-3 3.00E-3 1.35E-3 1.35E-3 1.35E-3 3.38E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.10E-2 2.20E-2 2.30E-2 2.27E-2 2.27E-2 2.27E-2 5.66E-3 0.0 0.0 0.0 +dft:dgemm 33 33 33 0.0 7.50E-4 1.00E-3 7.99E-4 8.23E-4 8.41E-4 2.55E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 3.94E-3 3.97E-3 3.99E-3 3.99E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.30E-2 4.57E-2 4.80E-2 4.95E-2 4.95E-2 4.95E-2 4.95E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.10E-2 5.35E-2 5.60E-2 5.77E-2 5.77E-2 5.77E-2 5.77E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.02D+02 + with a timing overhead of 1.01D-04s - Task times cpu: 0.4s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 T F F F F 1.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -10138,12 +14295,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN III Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -10155,7 +14312,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10170,7 +14327,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10179,18 +14336,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN3 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -10199,167 +14350,277 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 3.1 + Time prior to 1st pass: 3.1 - Time after variat. SCF: 13.7 - Time prior to 1st pass: 13.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -129.2516711214 -1.29D+02 3.34D-03 6.77D-03 13.8 - d= 0,ls=0.0,diis 2 -129.2520791169 -4.08D-04 9.44D-04 1.60D-03 13.9 - d= 0,ls=0.0,diis 3 -129.2521850552 -1.06D-04 4.31D-05 1.44D-06 14.0 - d= 0,ls=0.0,diis 4 -129.2521851121 -5.69D-08 1.54D-06 4.13D-09 14.0 + d= 0,ls=0.0,diis 1 -129.2516711181 -1.29D+02 3.34D-03 6.77D-03 3.1 + d= 0,ls=0.0,diis 2 -129.2520791136 -4.08D-04 9.44D-04 1.60D-03 3.1 + d= 0,ls=0.0,diis 3 -129.2521850551 -1.06D-04 4.31D-05 1.44D-06 3.1 + d= 0,ls=0.0,diis 4 -129.2521851120 -5.69D-08 1.54D-06 4.13D-09 3.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -129.252185112092 - One electron energy = -182.747701716005 - Coulomb energy = 66.339467522722 - Exchange-Corr. energy = -12.843950918809 + Total DFT energy = -129.252185111977 + One electron energy = -182.747701715246 + Coulomb energy = 66.339467522033 + Exchange-Corr. energy = -12.843950918763 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999412484 - Total iterative time = 0.4s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.281762D+01 - MO Center= -1.2D-18, 6.0D-18, 3.1D-18, r^2= 9.5D-03 + MO Center= 4.4D-18, 1.2D-17, -1.4D-17, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000425 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.992678D+00 - MO Center= 1.2D-17, -2.6D-17, 1.5D-17, r^2= 2.7D-01 + MO Center= -1.3D-17, -1.3D-17, 1.1D-16, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.581727 1 Ne s 3 0.487697 1 Ne s 1 -0.257322 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-9.121251D-01 - MO Center= 4.2D-17, 1.1D-16, -1.3D-17, r^2= 3.5D-01 + MO Center= -1.3D-17, -6.3D-17, -9.0D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.610708 1 Ne py 6 0.493883 1 Ne pz - 8 0.242359 1 Ne py 4 0.200714 1 Ne px - 9 0.195997 1 Ne pz - + 6 0.648870 1 Ne pz 5 0.437723 1 Ne py + 9 0.257503 1 Ne pz 4 0.211038 1 Ne px + 8 0.173710 1 Ne py + Vector 4 Occ=2.000000D+00 E=-9.121251D-01 - MO Center= 3.1D-17, -1.3D-17, 2.1D-17, r^2= 3.5D-01 + MO Center= 9.1D-18, 3.4D-18, -3.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.560758 1 Ne pz 5 0.533040 1 Ne py - 4 -0.242050 1 Ne px 9 -0.222536 1 Ne pz - 8 0.211536 1 Ne py - + 4 0.711544 1 Ne px 5 -0.387280 1 Ne py + 7 0.282375 1 Ne px 8 -0.153692 1 Ne py + Vector 5 Occ=2.000000D+00 E=-9.121251D-01 - MO Center= 3.4D-17, 5.0D-17, -1.4D-18, r^2= 3.5D-01 + MO Center= 1.7D-17, 3.9D-17, -4.7D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.747192 1 Ne px 6 -0.314325 1 Ne pz - 7 0.296522 1 Ne px - + 5 0.561767 1 Ne py 6 -0.485024 1 Ne pz + 4 0.326097 1 Ne px 8 0.222937 1 Ne py + 9 -0.192481 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 1.031589D+00 - MO Center= -2.7D-17, -6.8D-17, -5.3D-17, r^2= 1.1D+00 + MO Center= -3.6D-17, 3.9D-17, 6.5D-18, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.810152 1 Ne px 4 -0.586455 1 Ne px - 8 0.574902 1 Ne py 9 0.419922 1 Ne pz - 5 -0.416162 1 Ne py 6 -0.303975 1 Ne pz - + 7 1.001054 1 Ne px 4 -0.724645 1 Ne px + 8 -0.387429 1 Ne py 5 0.280453 1 Ne py + Vector 7 Occ=0.000000D+00 E= 1.031589D+00 - MO Center= 1.3D-16, -7.8D-17, -8.6D-17, r^2= 1.1D+00 + MO Center= 6.0D-17, 1.7D-16, -3.5D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.711306 1 Ne px 8 -0.680313 1 Ne py - 4 -0.514902 1 Ne px 5 0.492467 1 Ne py - 9 -0.440921 1 Ne pz 6 0.319175 1 Ne pz - + 8 0.960232 1 Ne py 5 -0.695095 1 Ne py + 9 -0.360051 1 Ne pz 7 0.333934 1 Ne px + 6 0.260635 1 Ne pz 4 -0.241729 1 Ne px + Vector 8 Occ=0.000000D+00 E= 1.031589D+00 - MO Center= 2.7D-17, -1.2D-16, 2.1D-16, r^2= 1.1D+00 + MO Center= 7.8D-17, 1.2D-16, 5.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.890195 1 Ne pz 6 -0.644397 1 Ne pz - 8 -0.608157 1 Ne py 5 0.440234 1 Ne py - + 9 1.011223 1 Ne pz 6 -0.732007 1 Ne pz + 8 0.301741 1 Ne py 7 0.222651 1 Ne px + 5 -0.218425 1 Ne py 4 -0.161173 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.287426D+00 - MO Center= 2.2D-17, 2.1D-16, -2.3D-16, r^2= 9.4D-01 + MO Center= -1.1D-16, -3.9D-16, -5.1D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.680101 1 Ne s 2 -1.464381 1 Ne s 10 -0.574746 1 Ne dxx 13 -0.574746 1 Ne dyy 15 -0.574746 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.969361D+00 - MO Center= -4.4D-17, 6.3D-17, -3.6D-17, r^2= 4.1D-01 + MO Center= -3.9D-17, 3.2D-17, 1.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.445042 1 Ne dxy 12 -0.827298 1 Ne dxz - 14 0.475835 1 Ne dyz - + 14 0.835488 1 Ne dyz 10 0.707700 1 Ne dxx + 13 -0.686879 1 Ne dyy 11 0.541267 1 Ne dxy + 12 -0.250678 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.969361D+00 - MO Center= -1.2D-16, 1.2D-16, 1.9D-16, r^2= 4.1D-01 + MO Center= 2.5D-17, 6.9D-17, 3.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.494065 1 Ne dxz 11 0.856604 1 Ne dxy - + 11 1.035250 1 Ne dxy 14 0.828239 1 Ne dyz + 12 -0.508197 1 Ne dxz 13 0.510035 1 Ne dyy + 10 -0.480631 1 Ne dxx + Vector 12 Occ=0.000000D+00 E= 2.969361D+00 - MO Center= -1.5D-17, -4.9D-17, -4.5D-17, r^2= 4.1D-01 + MO Center= 6.0D-17, -4.8D-17, -6.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.361634 1 Ne dyz 15 0.524483 1 Ne dzz - 10 -0.471845 1 Ne dxx 11 -0.353952 1 Ne dxy - + 12 1.395108 1 Ne dxz 11 0.976039 1 Ne dxy + 14 -0.305112 1 Ne dyz + Vector 13 Occ=0.000000D+00 E= 2.969361D+00 - MO Center= 5.7D-18, 1.6D-16, 4.8D-17, r^2= 4.1D-01 + MO Center= 4.6D-18, 2.8D-17, 8.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.842855 1 Ne dzz 14 0.782371 1 Ne dyz - 13 0.628657 1 Ne dyy 12 0.252001 1 Ne dxz - 10 0.214198 1 Ne dxx - + 14 1.233806 1 Ne dyz 12 0.855903 1 Ne dxz + 11 -0.817747 1 Ne dxy 10 -0.154780 1 Ne dxx + Vector 14 Occ=0.000000D+00 E= 2.969361D+00 - MO Center= -2.6D-17, 2.6D-17, -8.2D-18, r^2= 4.1D-01 + MO Center= -4.4D-17, -3.2D-17, -9.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.855115 1 Ne dxx 13 -0.769399 1 Ne dyy - 14 0.554404 1 Ne dyz 11 -0.177195 1 Ne dxy - + 15 0.997543 1 Ne dzz 13 -0.505631 1 Ne dyy + 10 -0.491912 1 Ne dxx + Vector 15 Occ=0.000000D+00 E= 5.290230D+00 - MO Center= 2.0D-17, 4.8D-18, 4.7D-17, r^2= 5.4D-01 + MO Center= -2.7D-18, 2.0D-17, 1.9D-18, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.599002 1 Ne s 10 -1.405021 1 Ne dxx 13 -1.405021 1 Ne dyy 15 -1.405021 1 Ne dzz 1 -0.438181 1 Ne s 2 0.424258 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.74E-4 1.74E-4 1.75E-4 4.37E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.00E-2 2.10E-2 2.20E-2 2.29E-2 2.29E-2 2.29E-2 5.74E-3 0.0 0.0 0.0 +dft:xcrho 24 34 44 0.0 1.50E-3 3.00E-3 1.61E-3 1.85E-3 2.06E-3 4.68E-5 0.0 0.0 0.0 +dft:tabcd 24 34 44 2.00E-3 2.00E-3 2.00E-3 1.15E-3 1.29E-3 1.40E-3 3.18E-5 0.0 0.0 0.0 +dft:ebf 24 34 44 0.0 1.00E-3 2.00E-3 1.47E-3 1.66E-3 1.86E-3 4.22E-5 0.0 0.0 0.0 +dft:excf 24 34 44 3.00E-3 4.00E-3 6.00E-3 4.05E-3 4.70E-3 5.44E-3 1.24E-4 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 0.0 0.0 2.36E-4 2.36E-4 2.37E-4 4.73E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.79E-5 2.92E-5 3.00E-5 7.51E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 1.00E-3 1.00E-3 1.00E-3 3.69E-4 3.69E-4 3.71E-4 9.27E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.32E-3 1.33E-3 1.33E-3 3.32E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.00E-2 2.10E-2 2.20E-2 2.33E-2 2.33E-2 2.33E-2 5.82E-3 0.0 0.0 0.0 +dft:dgemm 33 33 33 0.0 0.0 0.0 7.85E-4 8.13E-4 8.25E-4 2.50E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 3.00E-3 4.00E-3 3.94E-3 3.98E-3 3.99E-3 3.99E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.40E-2 4.65E-2 4.90E-2 4.99E-2 4.99E-2 4.99E-2 4.99E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.80E-2 5.27E-2 5.60E-2 5.82E-2 5.82E-2 5.82E-2 5.82E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.02D+02 + with a timing overhead of 1.01D-04s - Task times cpu: 0.4s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 T F F F F 1.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -10377,12 +14638,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN IV Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -10394,7 +14655,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10409,7 +14670,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10418,18 +14679,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN4 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -10438,167 +14693,274 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 3.1 + Time prior to 1st pass: 3.1 - Time after variat. SCF: 14.1 - Time prior to 1st pass: 14.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -129.2516711214 -1.29D+02 3.34D-03 6.77D-03 14.2 - d= 0,ls=0.0,diis 2 -129.2520791169 -4.08D-04 9.44D-04 1.60D-03 14.3 - d= 0,ls=0.0,diis 3 -129.2521850552 -1.06D-04 4.31D-05 1.44D-06 14.3 - d= 0,ls=0.0,diis 4 -129.2521851121 -5.69D-08 1.54D-06 4.13D-09 14.4 + d= 0,ls=0.0,diis 1 -129.2516711181 -1.29D+02 3.34D-03 6.77D-03 3.1 + d= 0,ls=0.0,diis 2 -129.2520791136 -4.08D-04 9.44D-04 1.60D-03 3.1 + d= 0,ls=0.0,diis 3 -129.2521850551 -1.06D-04 4.31D-05 1.44D-06 3.1 + d= 0,ls=0.0,diis 4 -129.2521851120 -5.69D-08 1.54D-06 4.13D-09 3.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -129.252185112092 - One electron energy = -182.747701716005 - Coulomb energy = 66.339467522722 - Exchange-Corr. energy = -12.843950918809 + Total DFT energy = -129.252185111977 + One electron energy = -182.747701715246 + Coulomb energy = 66.339467522032 + Exchange-Corr. energy = -12.843950918763 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999412484 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.281762D+01 - MO Center= -1.2D-18, 6.0D-18, 3.1D-18, r^2= 9.5D-03 + MO Center= -8.1D-18, -2.5D-18, -1.5D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000425 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.992678D+00 - MO Center= 1.2D-17, -2.6D-17, 1.5D-17, r^2= 2.7D-01 + MO Center= 2.5D-16, -2.4D-17, 3.2D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.581727 1 Ne s 3 0.487697 1 Ne s 1 -0.257322 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-9.121251D-01 - MO Center= 4.2D-17, 1.1D-16, -1.3D-17, r^2= 3.5D-01 + MO Center= -2.0D-17, 1.1D-18, -2.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.610708 1 Ne py 6 0.493883 1 Ne pz - 8 0.242359 1 Ne py 4 0.200714 1 Ne px - 9 0.195997 1 Ne pz - + 6 0.776497 1 Ne pz 9 0.308152 1 Ne pz + 5 -0.222399 1 Ne py + Vector 4 Occ=2.000000D+00 E=-9.121251D-01 - MO Center= 3.1D-17, -1.3D-17, 2.1D-17, r^2= 3.5D-01 + MO Center= 1.5D-17, 1.2D-17, 7.7D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.560758 1 Ne pz 5 0.533040 1 Ne py - 4 -0.242050 1 Ne px 9 -0.222536 1 Ne pz - 8 0.211536 1 Ne py - + 5 0.769942 1 Ne py 8 0.305551 1 Ne py + 6 0.207559 1 Ne pz + Vector 5 Occ=2.000000D+00 E=-9.121251D-01 - MO Center= 3.4D-17, 5.0D-17, -1.4D-18, r^2= 3.5D-01 + MO Center= -2.3D-16, -4.9D-18, -4.7D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.747192 1 Ne px 6 -0.314325 1 Ne pz - 7 0.296522 1 Ne px - + 4 0.794437 1 Ne px 7 0.315271 1 Ne px + Vector 6 Occ=0.000000D+00 E= 1.031589D+00 - MO Center= -2.7D-17, -6.8D-17, -5.3D-17, r^2= 1.1D+00 + MO Center= 3.0D-17, 2.2D-16, -2.2D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.810152 1 Ne px 4 -0.586455 1 Ne px - 8 0.574902 1 Ne py 9 0.419922 1 Ne pz - 5 -0.416162 1 Ne py 6 -0.303975 1 Ne pz - + 8 1.062452 1 Ne py 5 -0.769091 1 Ne py + 9 -0.174360 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 1.031589D+00 - MO Center= 1.3D-16, -7.8D-17, -8.6D-17, r^2= 1.1D+00 + MO Center= 5.1D-17, 5.5D-17, 7.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.711306 1 Ne px 8 -0.680313 1 Ne py - 4 -0.514902 1 Ne px 5 0.492467 1 Ne py - 9 -0.440921 1 Ne pz 6 0.319175 1 Ne pz - + 9 0.955479 1 Ne pz 6 -0.691655 1 Ne pz + 7 0.483584 1 Ne px 4 -0.350058 1 Ne px + Vector 8 Occ=0.000000D+00 E= 1.031589D+00 - MO Center= 2.7D-17, -1.2D-16, 2.1D-16, r^2= 1.1D+00 + MO Center= 3.0D-16, -5.5D-17, -1.8D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.890195 1 Ne pz 6 -0.644397 1 Ne pz - 8 -0.608157 1 Ne py 5 0.440234 1 Ne py - + 7 0.961953 1 Ne px 4 -0.696341 1 Ne px + 9 -0.468884 1 Ne pz 6 0.339417 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.287426D+00 - MO Center= 2.2D-17, 2.1D-16, -2.3D-16, r^2= 9.4D-01 + MO Center= -3.9D-16, -2.0D-16, 1.3D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.680101 1 Ne s 2 -1.464381 1 Ne s 10 -0.574746 1 Ne dxx 13 -0.574746 1 Ne dyy 15 -0.574746 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.969361D+00 - MO Center= -4.4D-17, 6.3D-17, -3.6D-17, r^2= 4.1D-01 + MO Center= -9.3D-17, -3.7D-18, -3.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.445042 1 Ne dxy 12 -0.827298 1 Ne dxz - 14 0.475835 1 Ne dyz - + 14 0.995882 1 Ne dyz 12 -0.963448 1 Ne dxz + 11 0.949513 1 Ne dxy 10 0.212478 1 Ne dxx + 13 -0.209889 1 Ne dyy + Vector 11 Occ=0.000000D+00 E= 2.969361D+00 - MO Center= -1.2D-16, 1.2D-16, 1.9D-16, r^2= 4.1D-01 + MO Center= -3.4D-17, -2.5D-17, 3.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.494065 1 Ne dxz 11 0.856604 1 Ne dxy - + 14 1.322737 1 Ne dyz 12 1.041649 1 Ne dxz + 10 -0.194773 1 Ne dxx 13 0.174903 1 Ne dyy + 11 -0.165792 1 Ne dxy + Vector 12 Occ=0.000000D+00 E= 2.969361D+00 - MO Center= -1.5D-17, -4.9D-17, -4.5D-17, r^2= 4.1D-01 + MO Center= 1.0D-16, 8.9D-17, 2.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.361634 1 Ne dyz 15 0.524483 1 Ne dzz - 10 -0.471845 1 Ne dxx 11 -0.353952 1 Ne dxy - + 10 0.866411 1 Ne dxx 13 -0.756383 1 Ne dyy + 12 0.548364 1 Ne dxz 11 -0.171734 1 Ne dxy + Vector 13 Occ=0.000000D+00 E= 2.969361D+00 - MO Center= 5.7D-18, 1.6D-16, 4.8D-17, r^2= 4.1D-01 + MO Center= -5.5D-17, -1.4D-17, 1.3D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.842855 1 Ne dzz 14 0.782371 1 Ne dyz - 13 0.628657 1 Ne dyy 12 0.252001 1 Ne dxz - 10 0.214198 1 Ne dxx - + 15 0.968750 1 Ne dzz 13 -0.561971 1 Ne dyy + 10 -0.406779 1 Ne dxx 11 0.305418 1 Ne dxy + 12 0.220783 1 Ne dxz + Vector 14 Occ=0.000000D+00 E= 2.969361D+00 - MO Center= -2.6D-17, 2.6D-17, -8.2D-18, r^2= 4.1D-01 + MO Center= 8.7D-17, -8.5D-17, -6.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.855115 1 Ne dxx 13 -0.769399 1 Ne dyy - 14 0.554404 1 Ne dyz 11 -0.177195 1 Ne dxy - + 11 1.395767 1 Ne dxy 12 0.798302 1 Ne dxz + 14 -0.489999 1 Ne dyz 15 -0.221396 1 Ne dzz + 13 0.193463 1 Ne dyy + Vector 15 Occ=0.000000D+00 E= 5.290230D+00 - MO Center= 2.0D-17, 4.8D-18, 4.7D-17, r^2= 5.4D-01 + MO Center= 9.6D-18, -2.0D-17, 9.0D-18, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.599002 1 Ne s 10 -1.405021 1 Ne dxx 13 -1.405021 1 Ne dyy 15 -1.405021 1 Ne dzz 1 -0.438181 1 Ne s 2 0.424258 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.72E-4 1.73E-4 1.73E-4 4.32E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.67E-2 1.80E-2 1.88E-2 1.88E-2 1.88E-2 1.88E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.10E-2 2.12E-2 2.20E-2 2.18E-2 2.18E-2 2.18E-2 5.46E-3 0.0 0.0 0.0 +dft:xcrho 20 34 44 0.0 1.25E-3 3.00E-3 1.67E-3 1.88E-3 2.00E-3 4.55E-5 0.0 0.0 0.0 +dft:tabcd 20 34 44 1.00E-3 2.00E-3 3.00E-3 1.32E-3 1.46E-3 1.78E-3 4.05E-5 0.0 0.0 0.0 +dft:ebf 20 34 44 0.0 7.50E-4 2.00E-3 1.46E-3 1.70E-3 1.90E-3 4.33E-5 0.0 0.0 0.0 +dft:excf 20 34 44 4.00E-3 4.50E-3 5.00E-3 3.38E-3 3.75E-3 4.04E-3 9.18E-5 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 0.0 0.0 2.39E-4 2.40E-4 2.41E-4 4.82E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.79E-5 2.93E-5 3.08E-5 7.69E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 9.99E-4 1.00E-3 1.00E-3 3.67E-4 3.67E-4 3.68E-4 9.19E-5 0.0 0.0 0.0 +dft:diis 4 4 4 9.99E-4 1.00E-3 1.00E-3 1.33E-3 1.33E-3 1.33E-3 3.32E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.10E-2 2.12E-2 2.20E-2 2.22E-2 2.22E-2 2.22E-2 5.54E-3 0.0 0.0 0.0 +dft:dgemm 33 33 33 0.0 7.50E-4 1.00E-3 7.86E-4 8.17E-4 8.29E-4 2.51E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 4.00E-3 3.88E-3 3.92E-3 3.93E-3 3.93E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.10E-2 4.42E-2 4.70E-2 4.86E-2 4.86E-2 4.86E-2 4.86E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.80E-2 5.20E-2 5.60E-2 5.68E-2 5.68E-2 5.68E-2 5.68E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.02D+02 + with a timing overhead of 6.06D-05s - Task times cpu: 0.4s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 T F T T F 1.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -10616,12 +14978,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local + Hartree-Fock (Exact) Exchange 1.000 VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -10633,7 +14995,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10648,7 +15010,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10657,18 +15019,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN5 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -10677,167 +15033,278 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 3.2 + Time prior to 1st pass: 3.2 - Time after variat. SCF: 14.5 - Time prior to 1st pass: 14.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -129.2516711214 -1.29D+02 3.34D-03 6.77D-03 14.6 - d= 0,ls=0.0,diis 2 -129.2520791169 -4.08D-04 9.44D-04 1.60D-03 14.7 - d= 0,ls=0.0,diis 3 -129.2521850552 -1.06D-04 4.31D-05 1.44D-06 14.7 - d= 0,ls=0.0,diis 4 -129.2521851121 -5.69D-08 1.54D-06 4.13D-09 14.8 + d= 0,ls=0.0,diis 1 -129.2516711181 -1.29D+02 3.34D-03 6.77D-03 3.2 + d= 0,ls=0.0,diis 2 -129.2520791136 -4.08D-04 9.44D-04 1.60D-03 3.2 + d= 0,ls=0.0,diis 3 -129.2521850551 -1.06D-04 4.31D-05 1.44D-06 3.2 + d= 0,ls=0.0,diis 4 -129.2521851120 -5.69D-08 1.54D-06 4.13D-09 3.2 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -129.252185112092 - One electron energy = -182.747701716005 - Coulomb energy = 66.339467522722 - Exchange-Corr. energy = -12.843950918809 + Total DFT energy = -129.252185111977 + One electron energy = -182.747701715246 + Coulomb energy = 66.339467522033 + Exchange-Corr. energy = -12.843950918763 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999412484 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.281762D+01 - MO Center= -1.2D-18, 6.0D-18, 3.1D-18, r^2= 9.5D-03 + MO Center= 1.8D-18, 4.5D-18, -8.8D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000425 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.992678D+00 - MO Center= 1.2D-17, -2.6D-17, 1.5D-17, r^2= 2.7D-01 + MO Center= 1.6D-17, -1.2D-16, -2.3D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.581727 1 Ne s 3 0.487697 1 Ne s 1 -0.257322 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-9.121251D-01 - MO Center= 4.2D-17, 1.1D-16, -1.3D-17, r^2= 3.5D-01 + MO Center= -3.5D-17, 6.3D-17, 1.4D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.610708 1 Ne py 6 0.493883 1 Ne pz - 8 0.242359 1 Ne py 4 0.200714 1 Ne px - 9 0.195997 1 Ne pz - + 5 0.601195 1 Ne py 4 -0.530027 1 Ne px + 8 0.238584 1 Ne py 7 -0.210341 1 Ne px + Vector 4 Occ=2.000000D+00 E=-9.121251D-01 - MO Center= 3.1D-17, -1.3D-17, 2.1D-17, r^2= 3.5D-01 + MO Center= -9.6D-17, -1.3D-17, 2.3D-19, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.560758 1 Ne pz 5 0.533040 1 Ne py - 4 -0.242050 1 Ne px 9 -0.222536 1 Ne pz - 8 0.211536 1 Ne py - + 4 0.534169 1 Ne px 5 0.531449 1 Ne py + 6 -0.298991 1 Ne pz 7 0.211984 1 Ne px + 8 0.210905 1 Ne py + Vector 5 Occ=2.000000D+00 E=-9.121251D-01 - MO Center= 3.4D-17, 5.0D-17, -1.4D-18, r^2= 3.5D-01 + MO Center= -2.1D-17, -5.2D-17, -2.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.747192 1 Ne px 6 -0.314325 1 Ne pz - 7 0.296522 1 Ne px - + 6 0.743619 1 Ne pz 4 0.301504 1 Ne px + 9 0.295104 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 1.031589D+00 - MO Center= -2.7D-17, -6.8D-17, -5.3D-17, r^2= 1.1D+00 + MO Center= 3.6D-18, 3.5D-17, 4.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.810152 1 Ne px 4 -0.586455 1 Ne px - 8 0.574902 1 Ne py 9 0.419922 1 Ne pz - 5 -0.416162 1 Ne py 6 -0.303975 1 Ne pz - + 8 1.038554 1 Ne py 5 -0.751791 1 Ne py + 7 -0.284264 1 Ne px 4 0.205774 1 Ne px + Vector 7 Occ=0.000000D+00 E= 1.031589D+00 - MO Center= 1.3D-16, -7.8D-17, -8.6D-17, r^2= 1.1D+00 + MO Center= 4.0D-16, 6.5D-17, 2.9D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.711306 1 Ne px 8 -0.680313 1 Ne py - 4 -0.514902 1 Ne px 5 0.492467 1 Ne py - 9 -0.440921 1 Ne pz 6 0.319175 1 Ne pz - + 7 0.806192 1 Ne px 9 0.693553 1 Ne pz + 4 -0.583588 1 Ne px 6 -0.502051 1 Ne pz + 8 0.179533 1 Ne py + Vector 8 Occ=0.000000D+00 E= 1.031589D+00 - MO Center= 2.7D-17, -1.2D-16, 2.1D-16, r^2= 1.1D+00 + MO Center= -1.7D-16, -3.8D-17, 2.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.890195 1 Ne pz 6 -0.644397 1 Ne pz - 8 -0.608157 1 Ne py 5 0.440234 1 Ne py - + 9 0.823641 1 Ne pz 7 -0.657603 1 Ne px + 6 -0.596219 1 Ne pz 4 0.476027 1 Ne px + 8 -0.228840 1 Ne py 5 0.165653 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.287426D+00 - MO Center= 2.2D-17, 2.1D-16, -2.3D-16, r^2= 9.4D-01 + MO Center= -2.9D-16, -9.3D-17, -5.0D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.680101 1 Ne s 2 -1.464381 1 Ne s 10 -0.574746 1 Ne dxx 13 -0.574746 1 Ne dyy 15 -0.574746 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.969361D+00 - MO Center= -4.4D-17, 6.3D-17, -3.6D-17, r^2= 4.1D-01 + MO Center= -7.8D-17, 3.5D-17, -4.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.445042 1 Ne dxy 12 -0.827298 1 Ne dxz - 14 0.475835 1 Ne dyz - + 14 -0.788502 1 Ne dyz 13 -0.764142 1 Ne dyy + 10 0.723270 1 Ne dxx 11 -0.358117 1 Ne dxy + 12 0.180583 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.969361D+00 - MO Center= -1.2D-16, 1.2D-16, 1.9D-16, r^2= 4.1D-01 + MO Center= -2.7D-17, -5.4D-17, -2.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.494065 1 Ne dxz 11 0.856604 1 Ne dxy - + 14 1.166813 1 Ne dyz 11 0.832683 1 Ne dxy + 13 -0.517807 1 Ne dyy 12 -0.348932 1 Ne dxz + 10 0.327932 1 Ne dxx 15 0.189875 1 Ne dzz + Vector 12 Occ=0.000000D+00 E= 2.969361D+00 - MO Center= -1.5D-17, -4.9D-17, -4.5D-17, r^2= 4.1D-01 + MO Center= 1.9D-16, 2.3D-17, 1.8D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.361634 1 Ne dyz 15 0.524483 1 Ne dzz - 10 -0.471845 1 Ne dxx 11 -0.353952 1 Ne dxy - + 12 1.504663 1 Ne dxz 11 0.428937 1 Ne dxy + 15 0.424412 1 Ne dzz 10 -0.265652 1 Ne dxx + 13 -0.158759 1 Ne dyy + Vector 13 Occ=0.000000D+00 E= 2.969361D+00 - MO Center= 5.7D-18, 1.6D-16, 4.8D-17, r^2= 4.1D-01 + MO Center= 1.2D-16, 6.1D-17, -3.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.842855 1 Ne dzz 14 0.782371 1 Ne dyz - 13 0.628657 1 Ne dyy 12 0.252001 1 Ne dxz - 10 0.214198 1 Ne dxx - + 11 1.364343 1 Ne dxy 14 -0.983229 1 Ne dyz + 12 -0.388153 1 Ne dxz + Vector 14 Occ=0.000000D+00 E= 2.969361D+00 - MO Center= -2.6D-17, 2.6D-17, -8.2D-18, r^2= 4.1D-01 + MO Center= -9.9D-17, -8.0D-17, -1.2D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.855115 1 Ne dxx 13 -0.769399 1 Ne dyy - 14 0.554404 1 Ne dyz 11 -0.177195 1 Ne dxy - + 15 0.884391 1 Ne dzz 12 -0.656477 1 Ne dxz + 10 -0.541887 1 Ne dxx 11 -0.364654 1 Ne dxy + 13 -0.342503 1 Ne dyy 14 -0.223317 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 5.290230D+00 - MO Center= 2.0D-17, 4.8D-18, 4.7D-17, r^2= 5.4D-01 + MO Center= 1.5D-17, -6.8D-18, -2.8D-18, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.599002 1 Ne s 10 -1.405021 1 Ne dxx 13 -1.405021 1 Ne dyy 15 -1.405021 1 Ne dzz 1 -0.438181 1 Ne s 2 0.424258 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.73E-4 1.74E-4 1.74E-4 4.35E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.80E-2 2.07E-2 2.20E-2 2.14E-2 2.14E-2 2.14E-2 5.35E-3 0.0 0.0 0.0 +dft:xcrho 28 34 40 1.00E-3 1.50E-3 2.00E-3 1.62E-3 1.86E-3 2.01E-3 5.02E-5 0.0 0.0 0.0 +dft:tabcd 28 34 40 1.00E-3 1.00E-3 1.00E-3 1.14E-3 1.28E-3 1.38E-3 3.46E-5 0.0 0.0 0.0 +dft:ebf 28 34 40 0.0 1.00E-3 2.00E-3 1.46E-3 1.66E-3 1.80E-3 4.51E-5 0.0 0.0 0.0 +dft:excf 28 34 40 5.00E-3 5.00E-3 5.00E-3 3.30E-3 3.83E-3 4.18E-3 1.04E-4 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 0.0 0.0 2.39E-4 2.39E-4 2.40E-4 4.80E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.84E-5 2.98E-5 3.12E-5 7.81E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 0.0 0.0 0.0 3.63E-4 3.64E-4 3.65E-4 9.12E-5 0.0 0.0 0.0 +dft:diis 4 4 4 9.99E-4 9.99E-4 1.00E-3 1.33E-3 1.33E-3 1.33E-3 3.33E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.80E-2 2.07E-2 2.20E-2 2.17E-2 2.17E-2 2.17E-2 5.44E-3 0.0 0.0 0.0 +dft:dgemm 33 33 33 2.00E-3 2.00E-3 2.00E-3 7.93E-4 8.21E-4 8.33E-4 2.53E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.50E-3 4.00E-3 3.97E-3 4.00E-3 4.02E-3 4.02E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.10E-2 4.50E-2 4.80E-2 4.84E-2 4.84E-2 4.84E-2 4.84E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.00E-2 5.30E-2 5.60E-2 5.68E-2 5.68E-2 5.68E-2 5.68E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.02D+02 + with a timing overhead of 1.01D-04s - Task times cpu: 0.4s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -10855,12 +15322,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -10872,7 +15339,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10887,7 +15354,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10896,18 +15363,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PW91 LDA Correlation (JP Perdew, Y Wang, Phys.Rev.B 45, 13244 (1992) doi:10.1103/PhysRevB.45.13244) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -10916,165 +15377,272 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 3.2 + Time prior to 1st pass: 3.2 - Time after variat. SCF: 14.9 - Time prior to 1st pass: 14.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -129.2480843468 -1.29D+02 3.31D-03 6.64D-03 15.0 - d= 0,ls=0.0,diis 2 -129.2484835261 -3.99D-04 9.35D-04 1.57D-03 15.0 - d= 0,ls=0.0,diis 3 -129.2485872562 -1.04D-04 4.28D-05 1.40D-06 15.1 - d= 0,ls=0.0,diis 4 -129.2485873116 -5.54D-08 1.50D-06 4.09D-09 15.2 + d= 0,ls=0.0,diis 1 -129.2480843436 -1.29D+02 3.31D-03 6.64D-03 3.2 + d= 0,ls=0.0,diis 2 -129.2484835229 -3.99D-04 9.35D-04 1.57D-03 3.2 + d= 0,ls=0.0,diis 3 -129.2485872561 -1.04D-04 4.28D-05 1.40D-06 3.2 + d= 0,ls=0.0,diis 4 -129.2485873114 -5.54D-08 1.50D-06 4.09D-09 3.2 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -129.248587311559 - One electron energy = -182.745614585527 - Coulomb energy = 66.337056542377 - Exchange-Corr. energy = -12.840029268409 + Total DFT energy = -129.248587311443 + One electron energy = -182.745614584760 + Coulomb energy = 66.337056541679 + Exchange-Corr. energy = -12.840029268362 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999412257 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.281754D+01 - MO Center= -1.5D-18, 3.6D-18, 1.8D-18, r^2= 9.5D-03 + MO Center= -6.3D-18, -2.6D-18, 8.3D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000425 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.992419D+00 - MO Center= -2.6D-18, -5.1D-17, -7.5D-17, r^2= 2.7D-01 + MO Center= 1.7D-16, -2.3D-17, 2.5D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.581694 1 Ne s 3 0.487772 1 Ne s 1 -0.257323 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-9.118805D-01 - MO Center= -1.8D-18, 7.7D-17, 5.6D-17, r^2= 3.5D-01 + MO Center= -3.4D-17, -3.8D-17, -2.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.752127 1 Ne py 8 0.298555 1 Ne py - 6 0.294334 1 Ne pz - + 6 0.745369 1 Ne pz 9 0.295873 1 Ne pz + 5 -0.286860 1 Ne py + Vector 4 Occ=2.000000D+00 E=-9.118805D-01 - MO Center= 6.3D-17, -1.3D-17, 5.4D-17, r^2= 3.5D-01 + MO Center= -1.4D-16, 4.0D-17, -1.7D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.738746 1 Ne pz 9 0.293243 1 Ne pz - 5 -0.271251 1 Ne py 4 0.194357 1 Ne px - + 4 0.775628 1 Ne px 7 0.307884 1 Ne px + 5 -0.228760 1 Ne py + Vector 5 Occ=2.000000D+00 E=-9.118805D-01 - MO Center= 2.9D-17, 4.9D-17, -2.0D-17, r^2= 3.5D-01 + MO Center= -1.7D-17, -5.3D-17, 1.4D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.783934 1 Ne px 7 0.311181 1 Ne px - 6 -0.157225 1 Ne pz - + 5 0.722826 1 Ne py 6 0.313616 1 Ne pz + 8 0.286924 1 Ne py 4 0.190432 1 Ne px + Vector 6 Occ=0.000000D+00 E= 1.031656D+00 - MO Center= -9.7D-17, 3.9D-17, -2.6D-18, r^2= 1.1D+00 + MO Center= -1.1D-16, 4.3D-16, 1.8D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.052901 1 Ne px 4 -0.762235 1 Ne px - 9 -0.233057 1 Ne pz 6 0.168719 1 Ne pz - + 8 0.957184 1 Ne py 5 -0.692942 1 Ne py + 9 0.383200 1 Ne pz 7 -0.316403 1 Ne px + 6 -0.277413 1 Ne pz 4 0.229057 1 Ne px + Vector 7 Occ=0.000000D+00 E= 1.031656D+00 - MO Center= 4.4D-17, 9.3D-17, -4.2D-17, r^2= 1.1D+00 + MO Center= 3.9D-16, 1.5D-16, -1.6D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.985548 1 Ne py 5 -0.713476 1 Ne py - 9 -0.430482 1 Ne pz 6 0.311642 1 Ne pz - + 7 1.001969 1 Ne px 4 -0.725364 1 Ne px + 8 0.379969 1 Ne py 5 -0.275074 1 Ne py + Vector 8 Occ=0.000000D+00 E= 1.031656D+00 - MO Center= 9.3D-17, 1.0D-16, 2.4D-16, r^2= 1.1D+00 + MO Center= -3.1D-17, 2.8D-17, -1.5D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.961002 1 Ne pz 6 -0.695706 1 Ne pz - 8 0.437733 1 Ne py 5 -0.316892 1 Ne py - 7 0.219134 1 Ne px 4 -0.158640 1 Ne px - + 9 1.000738 1 Ne pz 6 -0.724473 1 Ne pz + 8 -0.320277 1 Ne py 7 0.243105 1 Ne px + 5 0.231861 1 Ne py 4 -0.175993 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.287507D+00 - MO Center= 3.7D-17, -2.0D-16, -1.9D-16, r^2= 9.4D-01 + MO Center= -2.4D-16, -5.2D-16, -1.8D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.680139 1 Ne s 2 -1.464387 1 Ne s 10 -0.574773 1 Ne dxx 13 -0.574773 1 Ne dyy 15 -0.574773 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.969603D+00 - MO Center= -1.0D-16, 1.2D-16, -6.6D-17, r^2= 4.1D-01 + MO Center= 5.2D-19, -3.6D-17, 8.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.205430 1 Ne dxy 14 1.041911 1 Ne dyz - 12 -0.658200 1 Ne dxz - + 12 -1.072306 1 Ne dxz 11 1.015633 1 Ne dxy + 14 0.879248 1 Ne dyz + Vector 11 Occ=0.000000D+00 E= 2.969603D+00 - MO Center= -1.5D-16, 9.6D-17, 1.3D-17, r^2= 4.1D-01 + MO Center= 3.8D-17, 2.3D-17, 5.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.212848 1 Ne dxy 12 0.908455 1 Ne dxz - 14 -0.807393 1 Ne dyz - + 14 1.276066 1 Ne dyz 12 1.156393 1 Ne dxz + Vector 12 Occ=0.000000D+00 E= 2.969603D+00 - MO Center= -4.2D-18, -5.9D-17, -5.0D-17, r^2= 4.1D-01 + MO Center= -5.8D-17, 7.2D-17, 6.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.310726 1 Ne dxz 14 1.058979 1 Ne dyz - 11 -0.216006 1 Ne dxy 15 -0.181588 1 Ne dzz - 13 0.151989 1 Ne dyy - + 11 1.388694 1 Ne dxy 14 -0.749122 1 Ne dyz + 12 0.645000 1 Ne dxz 10 0.174342 1 Ne dxx + Vector 13 Occ=0.000000D+00 E= 2.969603D+00 - MO Center= 8.8D-17, -5.2D-17, 1.3D-16, r^2= 4.1D-01 + MO Center= -8.3D-17, -1.3D-16, 1.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.983167 1 Ne dxx 15 -0.625772 1 Ne dzz - 13 -0.357395 1 Ne dyy - + 13 -0.882351 1 Ne dyy 10 0.815611 1 Ne dxx + 12 -0.292675 1 Ne dxz + Vector 14 Occ=0.000000D+00 E= 2.969603D+00 - MO Center= -1.0D-17, -1.8D-17, -9.4D-17, r^2= 4.1D-01 + MO Center= -3.0D-17, -1.1D-16, -1.6D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.909669 1 Ne dyy 15 -0.751386 1 Ne dzz - 14 -0.375456 1 Ne dyz 10 -0.158283 1 Ne dxx - + 15 0.990166 1 Ne dzz 10 -0.536430 1 Ne dxx + 13 -0.453736 1 Ne dyy 14 -0.157190 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 5.290401D+00 - MO Center= -7.5D-18, 4.9D-18, -1.4D-17, r^2= 5.4D-01 + MO Center= 8.5D-18, -2.2D-19, 2.0D-17, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.598949 1 Ne s 10 -1.405010 1 Ne dxx 13 -1.405010 1 Ne dyy 15 -1.405010 1 Ne dzz 1 -0.438179 1 Ne s 2 0.424284 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.75E-4 1.75E-4 1.76E-4 4.40E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.85E-2 1.90E-2 1.88E-2 1.88E-2 1.88E-2 1.88E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.90E-2 2.10E-2 2.20E-2 2.08E-2 2.08E-2 2.08E-2 5.20E-3 0.0 0.0 0.0 +dft:xcrho 28 34 36 0.0 7.50E-4 1.00E-3 1.83E-3 1.87E-3 1.92E-3 5.32E-5 0.0 0.0 0.0 +dft:tabcd 28 34 36 0.0 1.00E-3 3.00E-3 1.24E-3 1.45E-3 2.00E-3 5.55E-5 0.0 0.0 0.0 +dft:ebf 28 34 36 3.00E-3 3.50E-3 4.00E-3 1.65E-3 1.71E-3 1.76E-3 4.88E-5 0.0 0.0 0.0 +dft:excf 28 34 36 9.99E-4 1.75E-3 3.00E-3 2.66E-3 2.78E-3 2.88E-3 8.01E-5 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 0.0 0.0 2.38E-4 2.38E-4 2.38E-4 4.76E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.88E-5 2.96E-5 3.00E-5 7.51E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 0.0 0.0 0.0 3.61E-4 3.62E-4 3.63E-4 9.07E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.33E-3 1.33E-3 1.33E-3 3.33E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.90E-2 2.10E-2 2.20E-2 2.11E-2 2.11E-2 2.11E-2 5.29E-3 0.0 0.0 0.0 +dft:dgemm 33 33 33 2.00E-3 2.00E-3 2.00E-3 7.98E-4 8.26E-4 8.39E-4 2.54E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.50E-3 4.00E-3 3.82E-3 3.86E-3 3.87E-3 3.87E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.40E-2 4.60E-2 4.80E-2 4.76E-2 4.76E-2 4.76E-2 4.76E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.00E-2 5.30E-2 5.50E-2 5.58E-2 5.58E-2 5.58E-2 5.58E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.02D+02 + with a timing overhead of 1.01D-04s - Task times cpu: 0.4s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 T T F F F 1.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -11092,12 +15660,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -11109,7 +15677,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11124,7 +15692,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11133,18 +15701,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B97 Correlation (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -11153,168 +15715,274 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 3.3 + Time prior to 1st pass: 3.3 - Time after variat. SCF: 15.3 - Time prior to 1st pass: 15.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9883223089 -1.29D+02 2.61D-03 3.71D-03 15.4 - d= 0,ls=0.0,diis 2 -128.9885647681 -2.42D-04 7.11D-04 9.42D-04 15.5 - d= 0,ls=0.0,diis 3 -128.9886259106 -6.11D-05 3.65D-05 1.49D-06 15.6 - d= 0,ls=0.0,diis 4 -128.9886259663 -5.57D-08 1.83D-06 2.54D-09 15.7 + d= 0,ls=0.0,diis 1 -128.9883223090 -1.29D+02 2.61D-03 3.71D-03 3.3 + d= 0,ls=0.0,diis 2 -128.9885647682 -2.42D-04 7.11D-04 9.42D-04 3.3 + d= 0,ls=0.0,diis 3 -128.9886259105 -6.11D-05 3.65D-05 1.49D-06 3.3 + d= 0,ls=0.0,diis 4 -128.9886259662 -5.57D-08 1.83D-06 2.54D-09 3.3 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.988625966327 - One electron energy = -182.702095341477 - Coulomb energy = 66.286398105530 - Exchange-Corr. energy = -12.572928730380 + Total DFT energy = -128.988625966211 + One electron energy = -182.702095341821 + Coulomb energy = 66.286398106119 + Exchange-Corr. energy = -12.572928730509 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999407923 - Total iterative time = 0.5s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.278816D+01 - MO Center= 6.3D-18, -1.2D-17, 1.6D-19, r^2= 9.5D-03 + MO Center= -2.4D-18, -4.3D-18, 3.4D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000344 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.979112D+00 - MO Center= -5.4D-17, 4.1D-17, -2.7D-17, r^2= 2.7D-01 + MO Center= 2.0D-17, 8.9D-18, -1.8D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.580664 1 Ne s 3 0.489206 1 Ne s 1 -0.257377 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-8.992962D-01 - MO Center= 1.5D-17, 9.0D-18, 3.8D-18, r^2= 3.5D-01 + MO Center= -4.5D-18, -3.4D-17, 1.6D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.769321 1 Ne px 7 0.306828 1 Ne px - 5 -0.200181 1 Ne py 6 0.154209 1 Ne pz - + 5 0.562126 1 Ne py 4 -0.443315 1 Ne px + 6 -0.378411 1 Ne pz 8 0.224192 1 Ne py + 7 -0.176807 1 Ne px 9 -0.150921 1 Ne pz + Vector 4 Occ=2.000000D+00 E=-8.992962D-01 - MO Center= 1.1D-17, 1.6D-17, -2.0D-18, r^2= 3.5D-01 + MO Center= 4.9D-17, 5.2D-17, 4.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.782836 1 Ne py 8 0.312218 1 Ne py - 4 0.185090 1 Ne px - + 6 0.715872 1 Ne pz 5 0.301553 1 Ne py + 9 0.285511 1 Ne pz 4 -0.228694 1 Ne px + Vector 5 Occ=2.000000D+00 E=-8.992962D-01 - MO Center= 3.0D-17, -1.0D-17, 3.2D-17, r^2= 3.5D-01 + MO Center= -3.5D-17, 9.1D-19, 1.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.789500 1 Ne pz 9 0.314876 1 Ne pz - 4 -0.172030 1 Ne px - + 4 0.637871 1 Ne px 5 0.498788 1 Ne py + 7 0.254401 1 Ne px 8 0.198931 1 Ne py + Vector 6 Occ=0.000000D+00 E= 1.042062D+00 - MO Center= -3.2D-17, -2.4D-17, -2.5D-17, r^2= 1.1D+00 + MO Center= -1.5D-16, -9.4D-17, 6.5D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.049416 1 Ne px 4 -0.760827 1 Ne px - 9 -0.212334 1 Ne pz 6 0.153942 1 Ne pz - + 7 0.921650 1 Ne px 4 -0.668197 1 Ne px + 8 0.547069 1 Ne py 5 -0.396625 1 Ne py + Vector 7 Occ=0.000000D+00 E= 1.042062D+00 - MO Center= -6.0D-17, -2.5D-16, -4.7D-17, r^2= 1.1D+00 + MO Center= -1.1D-18, -1.0D-16, -2.1D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.038929 1 Ne py 5 -0.753224 1 Ne py - 9 0.231076 1 Ne pz 7 0.172106 1 Ne px - 6 -0.167530 1 Ne pz - + 8 0.929032 1 Ne py 5 -0.673549 1 Ne py + 7 -0.543095 1 Ne px 4 0.393744 1 Ne px + Vector 8 Occ=0.000000D+00 E= 1.042062D+00 - MO Center= -3.8D-17, 4.2D-17, -8.9D-17, r^2= 1.1D+00 + MO Center= -3.6D-18, 1.5D-17, -2.3D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.031460 1 Ne pz 6 -0.747809 1 Ne pz - 8 -0.258814 1 Ne py 5 0.187640 1 Ne py - 7 0.177474 1 Ne px - + 9 1.069759 1 Ne pz 6 -0.775576 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.295480D+00 - MO Center= 8.5D-17, 2.5D-16, 1.7D-16, r^2= 9.4D-01 + MO Center= 1.2D-16, 2.0D-16, 2.2D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.682108 1 Ne s 2 -1.464398 1 Ne s 10 -0.576021 1 Ne dxx 13 -0.576021 1 Ne dyy 15 -0.576021 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.981804D+00 - MO Center= -7.8D-17, 4.5D-17, 1.3D-16, r^2= 4.1D-01 + MO Center= -9.6D-17, 2.2D-17, 1.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.225322 1 Ne dxz 10 0.580015 1 Ne dxx - 15 -0.548703 1 Ne dzz 14 -0.437008 1 Ne dyz - 11 0.175111 1 Ne dxy - + 10 0.868771 1 Ne dxx 13 -0.729141 1 Ne dyy + 12 -0.436154 1 Ne dxz 14 0.323871 1 Ne dyz + 11 0.305066 1 Ne dxy + Vector 11 Occ=0.000000D+00 E= 2.981804D+00 - MO Center= 6.8D-17, 8.1D-17, 2.8D-17, r^2= 4.1D-01 + MO Center= 1.5D-16, -2.8D-17, 2.4D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.596137 1 Ne dxy 13 0.353638 1 Ne dyy - 14 0.252281 1 Ne dyz 15 -0.179602 1 Ne dzz - 10 -0.174036 1 Ne dxx - + 14 1.465092 1 Ne dyz 11 0.661285 1 Ne dxy + 13 0.319071 1 Ne dyy 12 -0.312803 1 Ne dxz + 10 -0.216419 1 Ne dxx + Vector 12 Occ=0.000000D+00 E= 2.981804D+00 - MO Center= -1.6D-16, 8.0D-17, -1.7D-16, r^2= 4.1D-01 + MO Center= 2.9D-17, 9.8D-17, -1.2D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.898073 1 Ne dxz 15 0.731774 1 Ne dzz - 14 -0.613986 1 Ne dyz 10 -0.542108 1 Ne dxx - 11 0.292904 1 Ne dxy 13 -0.189666 1 Ne dyy - + 12 1.187982 1 Ne dxz 11 -0.884430 1 Ne dxy + 14 0.804787 1 Ne dyz 13 -0.229626 1 Ne dyy + Vector 13 Occ=0.000000D+00 E= 2.981804D+00 - MO Center= 1.2D-16, -1.9D-16, -1.2D-16, r^2= 4.1D-01 + MO Center= 6.1D-17, -9.3D-17, -7.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.913239 1 Ne dyy 10 -0.577905 1 Ne dxx - 11 -0.561234 1 Ne dxy 15 -0.335334 1 Ne dzz - 12 0.325774 1 Ne dxz - + 11 1.277995 1 Ne dxy 12 1.123634 1 Ne dxz + 14 -0.298341 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.981804D+00 - MO Center= -2.7D-17, -5.0D-17, -6.6D-19, r^2= 4.1D-01 + MO Center= 7.5D-17, 2.7D-18, 7.2D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.533092 1 Ne dyz 12 0.756592 1 Ne dxz - + 15 0.979305 1 Ne dzz 13 -0.558106 1 Ne dyy + 10 -0.421199 1 Ne dxx 11 0.232702 1 Ne dxy + 12 -0.195113 1 Ne dxz + Vector 15 Occ=0.000000D+00 E= 5.303644D+00 - MO Center= -8.2D-19, 1.3D-18, -1.6D-17, r^2= 5.4D-01 + MO Center= -9.2D-18, 1.5D-20, 8.4D-18, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.596648 1 Ne s 10 -1.404501 1 Ne dxx 13 -1.404501 1 Ne dyy 15 -1.404501 1 Ne dzz 1 -0.438331 1 Ne s 2 0.425654 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.84E-4 1.85E-4 1.86E-4 4.65E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.88E-2 1.88E-2 1.88E-2 1.88E-2 0.0 0.0 0.0 +dft: xc 4 4 4 5.20E-2 5.35E-2 5.50E-2 5.64E-2 5.64E-2 5.64E-2 1.41E-2 0.0 0.0 0.0 +dft:xcrho 28 34 36 3.00E-3 4.25E-3 6.00E-3 3.95E-3 4.05E-3 4.22E-3 1.17E-4 0.0 0.0 0.0 +dft:tabcd 28 34 36 4.00E-3 5.25E-3 6.00E-3 4.98E-3 5.11E-3 5.31E-3 1.47E-4 0.0 0.0 0.0 +dft:ebf 28 34 36 3.00E-3 4.00E-3 6.00E-3 4.76E-3 4.88E-3 5.01E-3 1.39E-4 0.0 0.0 0.0 +dft:excf 28 34 36 2.20E-2 2.60E-2 2.80E-2 2.63E-2 2.69E-2 2.80E-2 7.78E-4 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 0.0 0.0 2.44E-4 2.45E-4 2.45E-4 4.90E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 1.00E-3 1.00E-3 1.00E-3 3.62E-5 3.72E-5 3.91E-5 9.78E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 0.0 0.0 0.0 3.71E-4 3.73E-4 3.74E-4 9.35E-5 0.0 0.0 0.0 +dft:diis 4 4 4 9.99E-4 1.00E-3 1.00E-3 1.37E-3 1.37E-3 1.37E-3 3.42E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 5.50E-2 5.65E-2 5.80E-2 5.68E-2 5.68E-2 5.68E-2 1.42E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 0.0 0.0 0.0 7.97E-4 8.27E-4 8.40E-4 2.54E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 3.00E-3 4.00E-3 3.88E-3 3.91E-3 3.93E-3 3.93E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.80E-2 7.97E-2 8.20E-2 8.34E-2 8.34E-2 8.34E-2 8.34E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.50E-2 8.72E-2 8.90E-2 9.16E-2 9.16E-2 9.16E-2 9.16E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.02D+02 + with a timing overhead of 1.21D-04s - Task times cpu: 0.5s wall: 0.5s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 T T F F F 1.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -11332,12 +16000,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997-1 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -11349,7 +16017,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11364,7 +16032,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11373,18 +16041,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B97-1 Correlation (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -11393,170 +16055,278 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 3.4 + Time prior to 1st pass: 3.4 - Time after variat. SCF: 15.8 - Time prior to 1st pass: 15.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9623238518 -1.29D+02 2.56D-03 3.53D-03 15.9 - d= 0,ls=0.0,diis 2 -128.9625585128 -2.35D-04 6.95D-04 9.10D-04 16.0 - d= 0,ls=0.0,diis 3 -128.9626173321 -5.88D-05 3.52D-05 1.62D-06 16.2 - d= 0,ls=0.0,diis 4 -128.9626173930 -6.09D-08 2.08D-06 3.24D-09 16.3 + d= 0,ls=0.0,diis 1 -128.9623238520 -1.29D+02 2.56D-03 3.53D-03 3.4 + d= 0,ls=0.0,diis 2 -128.9625585130 -2.35D-04 6.95D-04 9.10D-04 3.4 + d= 0,ls=0.0,diis 3 -128.9626173319 -5.88D-05 3.52D-05 1.62D-06 3.4 + d= 0,ls=0.0,diis 4 -128.9626173928 -6.09D-08 2.08D-06 3.24D-09 3.4 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.962617392956 - One electron energy = -182.699574631093 - Coulomb energy = 66.283407605775 - Exchange-Corr. energy = -12.546450367638 + Total DFT energy = -128.962617392840 + One electron energy = -182.699574631542 + Coulomb energy = 66.283407606485 + Exchange-Corr. energy = -12.546450367783 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999407746 - Total iterative time = 0.5s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.278517D+01 - MO Center= -2.1D-18, 7.8D-18, 1.9D-18, r^2= 9.5D-03 + MO Center= -6.3D-18, -5.3D-18, 6.8D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000327 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.978566D+00 - MO Center= -4.2D-18, -8.7D-17, -8.7D-17, r^2= 2.7D-01 + MO Center= 6.3D-17, -8.5D-17, -3.6D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.580504 1 Ne s 3 0.489452 1 Ne s 1 -0.257393 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-8.989780D-01 - MO Center= 9.3D-18, 8.5D-17, 5.8D-17, r^2= 3.5D-01 + MO Center= 4.5D-17, 7.4D-17, 3.7D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.679113 1 Ne pz 5 0.397118 1 Ne py - 9 0.270902 1 Ne pz 4 0.191717 1 Ne px - 8 0.158412 1 Ne py - + 5 0.558009 1 Ne py 4 0.555033 1 Ne px + 8 0.222593 1 Ne py 7 0.221405 1 Ne px + 6 0.190308 1 Ne pz + Vector 4 Occ=2.000000D+00 E=-8.989780D-01 - MO Center= -6.6D-18, -3.2D-17, 2.3D-17, r^2= 3.5D-01 + MO Center= -1.6D-17, 4.5D-17, 3.1D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.768130 1 Ne px 7 0.306411 1 Ne px - 6 -0.249877 1 Ne pz - + 6 0.717204 1 Ne pz 4 -0.358721 1 Ne px + 9 0.286096 1 Ne pz + Vector 5 Occ=2.000000D+00 E=-8.989780D-01 - MO Center= -2.0D-17, 2.8D-17, 4.4D-17, r^2= 3.5D-01 + MO Center= -6.8D-17, 3.0D-17, -2.9D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.703391 1 Ne py 6 -0.363345 1 Ne pz - 8 0.280586 1 Ne py 4 -0.169922 1 Ne px - + 5 0.575924 1 Ne py 4 -0.467878 1 Ne px + 6 -0.324120 1 Ne pz 8 0.229739 1 Ne py + 7 -0.186639 1 Ne px + Vector 6 Occ=0.000000D+00 E= 1.042365D+00 - MO Center= 4.5D-16, 2.5D-16, -1.2D-17, r^2= 1.1D+00 + MO Center= -6.2D-17, -7.4D-17, 5.5D-18, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.970981 1 Ne px 4 -0.704003 1 Ne px - 8 0.468546 1 Ne py 5 -0.339716 1 Ne py - + 8 0.992678 1 Ne py 5 -0.719735 1 Ne py + 7 0.406344 1 Ne px 4 -0.294617 1 Ne px + Vector 7 Occ=0.000000D+00 E= 1.042365D+00 - MO Center= -8.1D-18, 9.9D-18, -8.5D-18, r^2= 1.1D+00 + MO Center= -7.5D-17, 1.3D-16, 1.7D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.894194 1 Ne py 5 -0.648330 1 Ne py - 7 -0.433470 1 Ne px 9 0.418187 1 Ne pz - 4 0.314285 1 Ne px 6 -0.303204 1 Ne pz - + 9 0.902388 1 Ne pz 6 -0.654270 1 Ne pz + 7 -0.504711 1 Ne px 4 0.365937 1 Ne px + 8 0.305488 1 Ne py 5 -0.221492 1 Ne py + Vector 8 Occ=0.000000D+00 E= 1.042365D+00 - MO Center= -5.5D-18, 1.8D-17, 7.8D-17, r^2= 1.1D+00 + MO Center= -6.0D-17, 1.6D-17, -7.9D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.993709 1 Ne pz 6 -0.720482 1 Ne pz - 8 -0.378473 1 Ne py 5 0.274409 1 Ne py - 7 0.177933 1 Ne px - + 7 0.861691 1 Ne px 4 -0.624763 1 Ne px + 9 0.579847 1 Ne pz 6 -0.420414 1 Ne pz + 8 -0.289183 1 Ne py 5 0.209670 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.295203D+00 - MO Center= -5.1D-16, -2.1D-16, -1.6D-16, r^2= 9.4D-01 + MO Center= 1.9D-16, 3.0D-17, -1.6D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.682327 1 Ne s 2 -1.464415 1 Ne s 10 -0.576169 1 Ne dxx 13 -0.576169 1 Ne dyy 15 -0.576169 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.982177D+00 - MO Center= 7.9D-18, 6.3D-17, -5.1D-18, r^2= 4.1D-01 + MO Center= 8.5D-17, -5.4D-17, 9.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.888131 1 Ne dyy 15 -0.728191 1 Ne dzz - 12 0.481533 1 Ne dxz 11 0.231349 1 Ne dxy - 10 -0.159940 1 Ne dxx 14 0.159266 1 Ne dyz - + 14 1.521707 1 Ne dyz 11 0.727502 1 Ne dxy + 12 -0.302178 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.982177D+00 - MO Center= 1.4D-18, 7.2D-17, 5.7D-17, r^2= 4.1D-01 + MO Center= -2.0D-16, -3.4D-17, 5.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.277597 1 Ne dxy 10 -0.585653 1 Ne dxx - 15 0.429363 1 Ne dzz 12 -0.391099 1 Ne dxz - 14 0.333543 1 Ne dyz 13 0.156290 1 Ne dyy - + 13 0.858126 1 Ne dyy 10 -0.653263 1 Ne dxx + 11 0.643587 1 Ne dxy 12 0.402341 1 Ne dxz + 15 -0.204863 1 Ne dzz + Vector 12 Occ=0.000000D+00 E= 2.982177D+00 - MO Center= 7.1D-17, -2.0D-17, 3.5D-17, r^2= 4.1D-01 + MO Center= 2.7D-18, -1.5D-17, 1.3D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.127272 1 Ne dyz 10 0.646429 1 Ne dxx - 11 0.483729 1 Ne dxy 12 -0.467830 1 Ne dxz - 15 -0.398694 1 Ne dzz 13 -0.247735 1 Ne dyy - + 11 1.302492 1 Ne dxy 14 -0.733905 1 Ne dyz + 12 -0.679295 1 Ne dxz 13 -0.291331 1 Ne dyy + 15 0.256158 1 Ne dzz + Vector 13 Occ=0.000000D+00 E= 2.982177D+00 - MO Center= 3.6D-17, 4.4D-17, 2.8D-17, r^2= 4.1D-01 + MO Center= 9.5D-17, -3.1D-18, 8.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.487103 1 Ne dxz 14 0.695259 1 Ne dyz - 15 0.284821 1 Ne dzz 13 -0.252674 1 Ne dyy - + 12 1.511618 1 Ne dxz 11 0.562157 1 Ne dxy + 13 -0.360873 1 Ne dyy 10 0.225994 1 Ne dxx + Vector 14 Occ=0.000000D+00 E= 2.982177D+00 - MO Center= -4.2D-18, -1.7D-17, 4.6D-17, r^2= 4.1D-01 + MO Center= 8.5D-17, 5.5D-17, -6.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -1.053213 1 Ne dyz 11 1.033001 1 Ne dxy - 10 0.461005 1 Ne dxx 12 0.429916 1 Ne dxz - 13 -0.248155 1 Ne dyy 15 -0.212851 1 Ne dzz - + 15 0.928030 1 Ne dzz 10 -0.708859 1 Ne dxx + 14 0.363421 1 Ne dyz 13 -0.219172 1 Ne dyy + 11 -0.209834 1 Ne dxy + Vector 15 Occ=0.000000D+00 E= 5.304165D+00 - MO Center= -6.9D-18, -3.9D-18, 1.6D-17, r^2= 5.4D-01 + MO Center= -2.3D-18, -1.0D-17, 2.7D-18, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.596376 1 Ne s 10 -1.404441 1 Ne dxx 13 -1.404441 1 Ne dyy 15 -1.404441 1 Ne dzz 1 -0.438360 1 Ne s 2 0.425815 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.74E-4 1.75E-4 1.75E-4 4.37E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.80E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 4 4 4 5.40E-2 5.57E-2 5.70E-2 5.59E-2 5.59E-2 5.59E-2 1.40E-2 0.0 0.0 0.0 +dft:xcrho 24 34 44 4.00E-3 5.25E-3 6.00E-3 3.95E-3 4.07E-3 4.23E-3 9.61E-5 0.0 0.0 0.0 +dft:tabcd 24 34 44 4.00E-3 4.75E-3 6.00E-3 5.01E-3 5.10E-3 5.30E-3 1.21E-4 0.0 0.0 0.0 +dft:ebf 24 34 44 2.00E-3 3.50E-3 5.00E-3 4.76E-3 4.89E-3 5.10E-3 1.16E-4 0.0 0.0 0.0 +dft:excf 24 34 44 2.40E-2 2.60E-2 2.80E-2 2.60E-2 2.69E-2 2.79E-2 6.33E-4 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 0.0 0.0 2.44E-4 2.45E-4 2.46E-4 4.93E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.91E-5 3.00E-5 3.10E-5 7.75E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 0.0 0.0 0.0 3.71E-4 3.72E-4 3.72E-4 9.30E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.35E-3 1.35E-3 1.35E-3 3.38E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 5.40E-2 5.57E-2 5.70E-2 5.62E-2 5.62E-2 5.63E-2 1.41E-2 0.0 0.0 0.0 +dft:dgemm 33 33 33 1.00E-3 1.00E-3 1.00E-3 8.01E-4 8.32E-4 8.45E-4 2.56E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 3.99E-3 4.02E-3 4.04E-3 4.04E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.80E-2 8.05E-2 8.40E-2 8.31E-2 8.31E-2 8.32E-2 8.32E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.30E-2 8.77E-2 9.20E-2 9.22E-2 9.22E-2 9.22E-2 9.22E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.02D+02 + with a timing overhead of 1.01D-04s - Task times cpu: 0.5s wall: 0.5s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 T T F F F 1.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -11574,12 +16344,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -11591,7 +16361,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11606,7 +16376,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11615,18 +16385,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 LYP Correlation (C Lee, W Yang, RG Parr, Phys.Rev.B 37, 785 (1988) doi:10.1103/PhysRevB.37.785) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -11635,165 +16399,275 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 3.5 + Time prior to 1st pass: 3.5 - Time after variat. SCF: 16.3 - Time prior to 1st pass: 16.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.8900790533 -1.29D+02 1.66D-03 1.45D-03 16.4 - d= 0,ls=0.0,diis 2 -128.8901692986 -9.02D-05 4.55D-04 3.68D-04 16.5 - d= 0,ls=0.0,diis 3 -128.8901937881 -2.45D-05 3.07D-05 3.41D-07 16.6 - d= 0,ls=0.0,diis 4 -128.8901938050 -1.69D-08 5.50D-07 2.09D-10 16.6 + d= 0,ls=0.0,diis 1 -128.8900790532 -1.29D+02 1.66D-03 1.45D-03 3.5 + d= 0,ls=0.0,diis 2 -128.8901692984 -9.02D-05 4.55D-04 3.68D-04 3.5 + d= 0,ls=0.0,diis 3 -128.8901937880 -2.45D-05 3.07D-05 3.41D-07 3.5 + d= 0,ls=0.0,diis 4 -128.8901938049 -1.69D-08 5.50D-07 2.09D-10 3.5 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.890193805010 - One electron energy = -182.644271378982 - Coulomb energy = 66.219724191312 - Exchange-Corr. energy = -12.465646617339 + Total DFT energy = -128.890193804894 + One electron energy = -182.644271378929 + Coulomb energy = 66.219724191439 + Exchange-Corr. energy = -12.465646617404 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999401312 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.278074D+01 - MO Center= -7.4D-19, -1.4D-18, -9.7D-19, r^2= 9.5D-03 + MO Center= 2.7D-18, -1.9D-18, -7.0D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000337 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.968979D+00 - MO Center= 7.4D-17, 3.0D-17, 5.4D-17, r^2= 2.7D-01 + MO Center= -3.2D-17, 4.8D-17, -4.0D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.580156 1 Ne s 3 0.490924 1 Ne s 1 -0.257487 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-8.901075D-01 - MO Center= 6.5D-18, -6.7D-17, -4.4D-17, r^2= 3.5D-01 + MO Center= 7.9D-18, 1.6D-17, 5.6D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.574482 1 Ne py 6 0.566456 1 Ne pz - 8 0.230770 1 Ne py 9 0.227546 1 Ne pz - + 6 0.497050 1 Ne pz 5 0.485109 1 Ne py + 4 0.413768 1 Ne px 9 0.199666 1 Ne pz + 8 0.194869 1 Ne py 7 0.166211 1 Ne px + Vector 4 Occ=2.000000D+00 E=-8.901075D-01 - MO Center= -8.0D-17, -3.0D-17, 3.5D-17, r^2= 3.5D-01 + MO Center= 5.2D-18, 1.5D-17, 3.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.575252 1 Ne px 6 -0.429599 1 Ne pz - 5 0.371649 1 Ne py 7 0.231080 1 Ne px - 9 -0.172571 1 Ne pz - + 6 0.625781 1 Ne pz 4 -0.434467 1 Ne px + 5 -0.270610 1 Ne py 9 0.251377 1 Ne pz + 7 -0.174526 1 Ne px + Vector 5 Occ=2.000000D+00 E=-8.901075D-01 - MO Center= -3.4D-17, 3.3D-17, -3.1D-17, r^2= 3.5D-01 + MO Center= 1.7D-17, -1.1D-17, 1.6D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.565674 1 Ne px 5 -0.430628 1 Ne py - 6 0.384923 1 Ne pz 7 0.227232 1 Ne px - 8 -0.172984 1 Ne py 9 0.154624 1 Ne pz - + 5 -0.587395 1 Ne py 4 0.541874 1 Ne px + 8 -0.235957 1 Ne py 7 0.217671 1 Ne px + Vector 6 Occ=0.000000D+00 E= 1.043495D+00 - MO Center= 2.3D-16, 1.7D-17, -5.5D-17, r^2= 1.1D+00 + MO Center= -1.6D-16, -1.7D-16, -3.1D-18, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.065620 1 Ne px 4 -0.774300 1 Ne px - 8 0.152601 1 Ne py - + 8 0.894606 1 Ne py 5 -0.650038 1 Ne py + 7 0.598544 1 Ne px 4 -0.434913 1 Ne px + Vector 7 Occ=0.000000D+00 E= 1.043495D+00 - MO Center= -5.8D-17, 2.0D-16, 4.3D-17, r^2= 1.1D+00 + MO Center= 1.1D-16, -2.7D-17, 2.0D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.060948 1 Ne py 5 -0.770905 1 Ne py - + 7 0.896055 1 Ne px 4 -0.651091 1 Ne px + 8 -0.597023 1 Ne py 5 0.433809 1 Ne py + Vector 8 Occ=0.000000D+00 E= 1.043495D+00 - MO Center= 3.6D-17, -2.2D-17, 3.1D-16, r^2= 1.1D+00 + MO Center= 1.2D-17, -2.8D-17, -2.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.069894 1 Ne pz 6 -0.777405 1 Ne pz - + 9 1.075501 1 Ne pz 6 -0.781479 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.302163D+00 - MO Center= -2.4D-16, -2.8D-16, -2.8D-16, r^2= 9.4D-01 + MO Center= 4.5D-17, 1.7D-16, 2.2D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.682731 1 Ne s 2 -1.464503 1 Ne s 10 -0.576473 1 Ne dxx 13 -0.576473 1 Ne dyy 15 -0.576473 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.991949D+00 - MO Center= -2.9D-16, 2.1D-17, -4.6D-18, r^2= 4.1D-01 + MO Center= -2.6D-17, 4.6D-17, 1.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.189130 1 Ne dxz 11 1.177123 1 Ne dxy - 14 0.424652 1 Ne dyz - + 14 1.362919 1 Ne dyz 11 0.730316 1 Ne dxy + 12 -0.360405 1 Ne dxz 13 -0.348234 1 Ne dyy + 10 0.343968 1 Ne dxx + Vector 11 Occ=0.000000D+00 E= 2.991949D+00 - MO Center= 4.1D-17, 1.1D-16, 1.1D-16, r^2= 4.1D-01 + MO Center= 1.4D-16, 9.7D-17, -1.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.136944 1 Ne dxy 12 1.088421 1 Ne dxz - 15 -0.378527 1 Ne dzz 10 0.302828 1 Ne dxx - 14 -0.203130 1 Ne dyz - + 12 1.442803 1 Ne dxz 14 0.610095 1 Ne dyz + 13 0.404922 1 Ne dyy 10 -0.258147 1 Ne dxx + 11 0.204486 1 Ne dxy + Vector 12 Occ=0.000000D+00 E= 2.991949D+00 - MO Center= -3.3D-17, 4.0D-17, -1.3D-16, r^2= 4.1D-01 + MO Center= 1.3D-17, 1.1D-16, -2.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.867637 1 Ne dyy 15 -0.791813 1 Ne dzz - 12 -0.387481 1 Ne dxz 11 -0.253145 1 Ne dxy - + 11 1.547614 1 Ne dxy 14 -0.659580 1 Ne dyz + 10 -0.209997 1 Ne dxx 13 0.183609 1 Ne dyy + Vector 13 Occ=0.000000D+00 E= 2.991949D+00 - MO Center= 2.4D-18, -4.4D-17, -9.6D-17, r^2= 4.1D-01 + MO Center= 3.2D-17, -4.0D-17, -1.5D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.660802 1 Ne dyz 12 0.420863 1 Ne dxz - 11 -0.159126 1 Ne dxy - + 12 0.857983 1 Ne dxz 13 -0.702810 1 Ne dyy + 10 0.679595 1 Ne dxx 14 -0.567291 1 Ne dyz + 11 0.171422 1 Ne dxy + Vector 14 Occ=0.000000D+00 E= 2.991949D+00 - MO Center= 9.9D-18, 2.7D-17, -2.8D-17, r^2= 4.1D-01 + MO Center= 2.2D-17, 8.6D-17, 3.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.946613 1 Ne dxx 11 -0.482013 1 Ne dxy - 13 -0.474273 1 Ne dyy 15 -0.472339 1 Ne dzz - 12 -0.272107 1 Ne dxz - + 15 0.988536 1 Ne dzz 10 -0.555966 1 Ne dxx + 13 -0.432570 1 Ne dyy 12 0.198653 1 Ne dxz + Vector 15 Occ=0.000000D+00 E= 5.309816D+00 - MO Center= 5.6D-19, -9.8D-18, 1.6D-17, r^2= 5.4D-01 + MO Center= -2.2D-17, 1.6D-17, -2.8D-18, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.595680 1 Ne s 10 -1.404321 1 Ne dxx 13 -1.404321 1 Ne dyy 15 -1.404321 1 Ne dzz 1 -0.438282 1 Ne s 2 0.425985 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.73E-4 1.73E-4 1.74E-4 4.35E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.77E-2 1.80E-2 1.89E-2 1.89E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.70E-2 2.95E-2 3.10E-2 3.19E-2 3.19E-2 3.19E-2 7.96E-3 0.0 0.0 0.0 +dft:xcrho 28 34 40 3.00E-3 4.00E-3 5.00E-3 3.68E-3 4.08E-3 4.29E-3 1.07E-4 0.0 0.0 0.0 +dft:tabcd 28 34 40 3.00E-3 4.50E-3 5.00E-3 4.66E-3 5.30E-3 5.99E-3 1.50E-4 0.0 0.0 0.0 +dft:ebf 28 34 40 3.00E-3 5.00E-3 6.00E-3 4.39E-3 4.87E-3 5.09E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 28 34 40 1.00E-3 1.75E-3 3.00E-3 1.56E-3 1.70E-3 1.75E-3 4.39E-5 0.0 0.0 0.0 +dft:diag 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.43E-4 2.43E-4 2.44E-4 4.87E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.93E-5 3.03E-5 3.22E-5 8.05E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 0.0 0.0 0.0 3.68E-4 3.69E-4 3.71E-4 9.27E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.35E-3 1.35E-3 1.35E-3 3.38E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.70E-2 2.95E-2 3.10E-2 3.22E-2 3.22E-2 3.22E-2 8.05E-3 0.0 0.0 0.0 +dft:dgemm 33 33 33 0.0 0.0 0.0 7.92E-4 8.19E-4 8.28E-4 2.51E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 4.00E-3 3.90E-3 3.94E-3 3.95E-3 3.95E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.20E-2 5.32E-2 5.60E-2 5.89E-2 5.89E-2 5.90E-2 5.90E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.80E-2 6.02E-2 6.40E-2 6.72E-2 6.72E-2 6.72E-2 6.72E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.02D+02 + with a timing overhead of 6.06D-05s - Task times cpu: 0.4s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 T F F F F 1.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -11811,12 +16685,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -11828,7 +16702,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11843,7 +16717,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11852,18 +16726,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew81 Correlation (JP Perdew, A Zunger, Phys.Rev. B 23, 5048 (1981) doi:10.1103/PhysRevB.23.5048) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -11872,167 +16740,278 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 3.5 + Time prior to 1st pass: 3.5 - Time after variat. SCF: 16.7 - Time prior to 1st pass: 16.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -129.2454247667 -1.29D+02 3.24D-03 6.45D-03 16.8 - d= 0,ls=0.0,diis 2 -129.2458097604 -3.85D-04 9.20D-04 1.52D-03 16.8 - d= 0,ls=0.0,diis 3 -129.2459101124 -1.00D-04 4.17D-05 1.29D-06 16.9 - d= 0,ls=0.0,diis 4 -129.2459101642 -5.17D-08 1.46D-06 4.17D-09 17.0 + d= 0,ls=0.0,diis 1 -129.2454247635 -1.29D+02 3.24D-03 6.45D-03 3.5 + d= 0,ls=0.0,diis 2 -129.2458097572 -3.85D-04 9.20D-04 1.52D-03 3.5 + d= 0,ls=0.0,diis 3 -129.2459101123 -1.00D-04 4.17D-05 1.29D-06 3.5 + d= 0,ls=0.0,diis 4 -129.2459101641 -5.17D-08 1.46D-06 4.17D-09 3.5 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -129.245910164183 - One electron energy = -182.742374322070 - Coulomb energy = 66.333322172874 - Exchange-Corr. energy = -12.836858014987 + Total DFT energy = -129.245910164068 + One electron energy = -182.742374321296 + Coulomb energy = 66.333322172167 + Exchange-Corr. energy = -12.836858014939 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999411896 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.281833D+01 - MO Center= -2.3D-18, 7.8D-18, 5.9D-19, r^2= 9.5D-03 + MO Center= 7.3D-18, 4.0D-19, 1.7D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000428 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.992210D+00 - MO Center= -2.2D-17, -4.5D-17, -2.0D-17, r^2= 2.7D-01 + MO Center= -1.4D-16, 5.6D-17, -7.6D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.581633 1 Ne s 3 0.487976 1 Ne s 1 -0.257331 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-9.117229D-01 - MO Center= 6.0D-17, -2.7D-17, -2.9D-17, r^2= 3.5D-01 + MO Center= 1.2D-17, -1.0D-16, 1.5D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.710244 1 Ne pz 5 -0.341043 1 Ne py - 9 0.282041 1 Ne pz 4 -0.190326 1 Ne px - + 5 0.789996 1 Ne py 8 0.313711 1 Ne py + 6 -0.175685 1 Ne pz + Vector 4 Occ=2.000000D+00 E=-9.117229D-01 - MO Center= 3.2D-17, 1.7D-17, 6.3D-17, r^2= 3.5D-01 + MO Center= 1.7D-17, 1.1D-16, 3.8D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.723237 1 Ne px 6 0.296675 1 Ne pz - 7 0.287201 1 Ne px 5 0.214227 1 Ne py - + 6 0.728780 1 Ne pz 4 -0.306015 1 Ne px + 9 0.289402 1 Ne pz 5 0.179488 1 Ne py + Vector 5 Occ=2.000000D+00 E=-9.117229D-01 - MO Center= -6.6D-17, -1.6D-17, 1.0D-17, r^2= 3.5D-01 + MO Center= 2.3D-16, -3.2D-19, 9.7D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.703404 1 Ne py 4 -0.312546 1 Ne px - 8 0.279325 1 Ne py 6 0.254005 1 Ne pz - + 4 0.749209 1 Ne px 6 0.308214 1 Ne pz + 7 0.297515 1 Ne px + Vector 6 Occ=0.000000D+00 E= 1.031460D+00 - MO Center= 7.7D-17, 2.8D-16, 2.2D-16, r^2= 1.1D+00 + MO Center= 1.0D-16, 2.8D-16, 2.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.805800 1 Ne py 9 0.659847 1 Ne pz - 5 -0.583421 1 Ne py 6 -0.477747 1 Ne pz - 7 0.279961 1 Ne px 4 -0.202700 1 Ne px - + 8 0.821278 1 Ne py 9 0.637694 1 Ne pz + 5 -0.594627 1 Ne py 6 -0.461708 1 Ne pz + 7 0.286250 1 Ne px 4 -0.207253 1 Ne px + Vector 7 Occ=0.000000D+00 E= 1.031460D+00 - MO Center= 4.6D-18, 1.9D-17, -1.3D-16, r^2= 1.1D+00 + MO Center= 8.9D-17, 2.0D-16, -1.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.850727 1 Ne pz 6 -0.615950 1 Ne pz - 8 -0.595508 1 Ne py 5 0.431164 1 Ne py - 7 -0.291072 1 Ne px 4 0.210744 1 Ne px - + 9 0.868979 1 Ne pz 6 -0.629164 1 Ne pz + 8 -0.586866 1 Ne py 5 0.424907 1 Ne py + 7 -0.252100 1 Ne px 4 0.182527 1 Ne px + Vector 8 Occ=0.000000D+00 E= 1.031460D+00 - MO Center= 4.7D-17, -2.2D-17, -7.3D-17, r^2= 1.1D+00 + MO Center= -9.5D-17, 3.0D-17, -1.9D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.999994 1 Ne px 4 -0.724023 1 Ne px - 8 -0.398931 1 Ne py 5 0.288837 1 Ne py - + 7 1.008760 1 Ne px 4 -0.730370 1 Ne px + 8 -0.379713 1 Ne py 5 0.274923 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.287277D+00 - MO Center= -2.4D-16, -3.8D-16, -1.3D-16, r^2= 9.4D-01 + MO Center= -2.1D-17, -5.0D-16, 1.4D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.680180 1 Ne s 2 -1.464405 1 Ne s 10 -0.574809 1 Ne dxx 13 -0.574809 1 Ne dyy 15 -0.574809 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.969848D+00 - MO Center= -3.9D-17, 6.7D-18, -2.4D-17, r^2= 4.1D-01 + MO Center= 7.1D-17, 8.3D-17, -1.0D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.980499 1 Ne dxx 13 -0.506425 1 Ne dyy - 15 -0.474074 1 Ne dzz 14 -0.286215 1 Ne dyz - 11 -0.150467 1 Ne dxy - + 14 1.459877 1 Ne dyz 12 0.477984 1 Ne dxz + 13 0.420942 1 Ne dyy 11 0.302151 1 Ne dxy + 10 -0.276460 1 Ne dxx + Vector 11 Occ=0.000000D+00 E= 2.969848D+00 - MO Center= -6.8D-18, 5.1D-17, 1.5D-16, r^2= 4.1D-01 + MO Center= 1.4D-16, -1.0D-16, 7.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.822092 1 Ne dzz 13 0.778656 1 Ne dyy - 11 0.638118 1 Ne dxy - + 11 0.814585 1 Ne dxy 13 0.673201 1 Ne dyy + 14 -0.619908 1 Ne dyz 10 -0.606336 1 Ne dxx + 12 -0.549124 1 Ne dxz + Vector 12 Occ=0.000000D+00 E= 2.969848D+00 - MO Center= -7.3D-17, 9.8D-17, 1.9D-17, r^2= 4.1D-01 + MO Center= 1.9D-17, 3.7D-18, -6.4D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.474002 1 Ne dxy 12 0.625354 1 Ne dxz - 13 -0.365784 1 Ne dyy 15 0.268657 1 Ne dzz - + 11 1.488722 1 Ne dxy 13 -0.483053 1 Ne dyy + 10 0.371573 1 Ne dxx + Vector 13 Occ=0.000000D+00 E= 2.969848D+00 - MO Center= -3.3D-17, -1.3D-17, 6.3D-17, r^2= 4.1D-01 + MO Center= 4.7D-17, -6.4D-17, -7.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.579548 1 Ne dxz 11 -0.604547 1 Ne dxy - 14 -0.357736 1 Ne dyz - + 12 1.307067 1 Ne dxz 14 -0.647333 1 Ne dyz + 15 -0.529476 1 Ne dzz 13 0.293432 1 Ne dyy + 10 0.236044 1 Ne dxx 11 0.167956 1 Ne dxy + Vector 14 Occ=0.000000D+00 E= 2.969848D+00 - MO Center= 7.3D-18, 4.6D-17, -3.6D-17, r^2= 4.1D-01 + MO Center= -1.2D-16, -4.3D-17, 8.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.665114 1 Ne dyz 12 0.301689 1 Ne dxz - 11 -0.178902 1 Ne dxy 10 0.164916 1 Ne dxx - 15 -0.157926 1 Ne dzz - + 12 0.871714 1 Ne dxz 15 0.825761 1 Ne dzz + 10 -0.601784 1 Ne dxx 14 -0.226007 1 Ne dyz + 13 -0.223977 1 Ne dyy + Vector 15 Occ=0.000000D+00 E= 5.290425D+00 - MO Center= -3.9D-18, 9.4D-19, 1.8D-17, r^2= 5.4D-01 + MO Center= -1.9D-17, 1.3D-17, 5.9D-18, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.598868 1 Ne s 10 -1.404996 1 Ne dxx 13 -1.404996 1 Ne dyy 15 -1.404996 1 Ne dzz 1 -0.438168 1 Ne s 2 0.424305 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.73E-4 1.73E-4 1.74E-4 4.35E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.70E-2 1.77E-2 1.90E-2 1.84E-2 1.84E-2 1.84E-2 4.59E-3 0.0 0.0 0.0 +dft:xcrho 28 34 40 0.0 7.50E-4 1.00E-3 1.80E-3 1.87E-3 2.02E-3 5.05E-5 0.0 0.0 0.0 +dft:tabcd 28 34 40 0.0 7.50E-4 1.00E-3 1.24E-3 1.29E-3 1.36E-3 3.41E-5 0.0 0.0 0.0 +dft:ebf 28 34 40 0.0 2.50E-3 4.00E-3 1.62E-3 1.69E-3 1.82E-3 4.54E-5 0.0 0.0 0.0 +dft:excf 28 34 40 0.0 7.50E-4 1.00E-3 8.08E-4 8.45E-4 9.06E-4 2.27E-5 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 0.0 0.0 2.36E-4 2.37E-4 2.39E-4 4.77E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.96E-5 3.07E-5 3.27E-5 8.17E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 0.0 0.0 0.0 3.59E-4 3.61E-4 3.62E-4 9.04E-5 0.0 0.0 0.0 +dft:diis 4 4 4 0.0 0.0 0.0 1.31E-3 1.32E-3 1.32E-3 3.29E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.80E-2 1.85E-2 2.00E-2 1.87E-2 1.87E-2 1.87E-2 4.68E-3 0.0 0.0 0.0 +dft:dgemm 33 33 33 0.0 0.0 0.0 7.84E-4 8.12E-4 8.26E-4 2.50E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 3.25E-3 4.00E-3 3.94E-3 3.98E-3 3.99E-3 3.99E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.90E-2 4.15E-2 4.40E-2 4.52E-2 4.52E-2 4.53E-2 4.53E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.50E-2 4.80E-2 5.10E-2 5.35E-2 5.35E-2 5.35E-2 5.35E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.02D+02 + with a timing overhead of 8.08D-05s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + perdew86 is a nonlocal functional; adding perdew81 local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 T F F F F 1.000000 0.000000 + 4 F T F F F 1.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -12050,12 +17029,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -12067,7 +17047,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12082,7 +17062,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12091,18 +17071,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew86 Correlation (JP Perdew, Phys.Rev. B 33, 8822 (1986) doi:10.1103/PhysRevB.33.8822) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -12111,167 +17085,276 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 3.6 + Time prior to 1st pass: 3.6 - Time after variat. SCF: 17.0 - Time prior to 1st pass: 17.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.8924526152 -1.29D+02 2.11D-03 2.39D-03 17.1 - d= 0,ls=0.0,diis 2 -128.8925846804 -1.32D-04 4.82D-04 3.51D-04 17.2 - d= 0,ls=0.0,diis 3 -128.8926059745 -2.13D-05 8.07D-05 5.67D-06 17.2 - d= 0,ls=0.0,diis 4 -128.8926064194 -4.45D-07 1.14D-06 3.53D-09 17.3 + d= 0,ls=0.0,diis 1 -128.8924526149 -1.29D+02 2.11D-03 2.39D-03 3.6 + d= 0,ls=0.0,diis 2 -128.8925846801 -1.32D-04 4.82D-04 3.51D-04 3.6 + d= 0,ls=0.0,diis 3 -128.8926059744 -2.13D-05 8.07D-05 5.67D-06 3.6 + d= 0,ls=0.0,diis 4 -128.8926064193 -4.45D-07 1.14D-06 3.53D-09 3.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.892606419404 - One electron energy = -182.646997927810 - Coulomb energy = 66.223128044007 - Exchange-Corr. energy = -12.468736535601 + Total DFT energy = -128.892606419289 + One electron energy = -182.646997927742 + Coulomb energy = 66.223128044115 + Exchange-Corr. energy = -12.468736535662 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999401926 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.276900D+01 - MO Center= -5.2D-19, 2.4D-18, 9.5D-19, r^2= 9.5D-03 + MO Center= -4.3D-18, -3.4D-18, 8.0D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000423 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.980521D+00 - MO Center= -3.7D-18, -3.5D-17, 7.8D-19, r^2= 2.7D-01 + MO Center= 3.0D-17, -2.7D-17, -3.6D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.580485 1 Ne s 3 0.487074 1 Ne s 1 -0.256979 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-8.962515D-01 - MO Center= 2.8D-17, 2.0D-17, -6.8D-18, r^2= 3.5D-01 + MO Center= -3.1D-17, 3.4D-17, -5.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.669864 1 Ne px 6 0.442318 1 Ne pz - 7 0.268915 1 Ne px 9 0.177567 1 Ne pz - + 4 0.557740 1 Ne px 5 -0.479318 1 Ne py + 6 -0.336096 1 Ne pz 7 0.223903 1 Ne px + 8 -0.192421 1 Ne py + Vector 4 Occ=2.000000D+00 E=-8.962515D-01 - MO Center= 9.9D-18, 2.7D-17, -8.1D-18, r^2= 3.5D-01 + MO Center= 1.8D-17, 7.8D-18, 5.6D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.671706 1 Ne pz 4 -0.448692 1 Ne px - 9 0.269654 1 Ne pz 7 -0.180126 1 Ne px - + 5 0.651067 1 Ne py 4 0.418219 1 Ne px + 8 0.261369 1 Ne py 6 -0.234489 1 Ne pz + 7 0.167893 1 Ne px + Vector 5 Occ=2.000000D+00 E=-8.962515D-01 - MO Center= -4.6D-17, 9.6D-17, -2.8D-17, r^2= 3.5D-01 + MO Center= 3.5D-17, -1.2D-17, -2.5D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.801932 1 Ne py 8 0.321933 1 Ne py - + 6 0.697019 1 Ne pz 4 0.409633 1 Ne px + 9 0.279816 1 Ne pz 7 0.164446 1 Ne px + Vector 6 Occ=0.000000D+00 E= 1.050372D+00 - MO Center= 1.2D-17, -9.9D-17, 3.2D-16, r^2= 1.1D+00 + MO Center= -3.8D-17, 1.4D-17, -3.8D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.020531 1 Ne pz 6 -0.741391 1 Ne pz - 8 -0.345239 1 Ne py 5 0.250808 1 Ne py - + 7 0.971545 1 Ne px 4 -0.705804 1 Ne px + 9 0.465874 1 Ne pz 6 -0.338446 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 1.050372D+00 - MO Center= 3.2D-16, -7.2D-17, -6.1D-17, r^2= 1.1D+00 + MO Center= 2.2D-17, -6.7D-17, -1.2D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.062640 1 Ne px 4 -0.771982 1 Ne px - 8 -0.176179 1 Ne py - + 8 1.075564 1 Ne py 5 -0.781371 1 Ne py + Vector 8 Occ=0.000000D+00 E= 1.050372D+00 - MO Center= 2.1D-17, -3.7D-17, 4.3D-17, r^2= 1.1D+00 + MO Center= -9.5D-17, 3.6D-19, 1.6D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.005534 1 Ne py 5 -0.730496 1 Ne py - 9 0.344614 1 Ne pz 6 -0.250353 1 Ne pz - 7 0.177399 1 Ne px - + 9 0.970498 1 Ne pz 6 -0.705043 1 Ne pz + 7 -0.464070 1 Ne px 4 0.337136 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.300450D+00 - MO Center= -3.3D-16, 2.1D-16, -3.7D-16, r^2= 9.4D-01 + MO Center= 1.0D-16, 7.7D-17, -1.5D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.679469 1 Ne s 2 -1.464785 1 Ne s 10 -0.574570 1 Ne dxx 13 -0.574570 1 Ne dyy 15 -0.574570 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.977247D+00 - MO Center= 3.1D-17, 2.1D-16, 1.7D-16, r^2= 4.1D-01 + MO Center= 1.4D-16, -2.2D-16, 7.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.342386 1 Ne dxz 13 -0.543192 1 Ne dyy - 15 0.434424 1 Ne dzz 11 0.340675 1 Ne dxy - 14 0.301192 1 Ne dyz - + 14 1.432215 1 Ne dyz 12 -0.658772 1 Ne dxz + 11 0.625433 1 Ne dxy 10 -0.189328 1 Ne dxx + 15 0.158065 1 Ne dzz + Vector 11 Occ=0.000000D+00 E= 2.977247D+00 - MO Center= -2.3D-16, 6.4D-17, -1.3D-16, r^2= 4.1D-01 + MO Center= 4.2D-19, 1.2D-16, -4.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.376900 1 Ne dxy 14 0.777601 1 Ne dyz - 12 -0.549602 1 Ne dxz 10 0.254912 1 Ne dxx - 15 -0.152355 1 Ne dzz - + 11 1.306667 1 Ne dxy 14 -0.901646 1 Ne dyz + 12 -0.669532 1 Ne dxz + Vector 12 Occ=0.000000D+00 E= 2.977247D+00 - MO Center= -7.7D-17, 7.5D-17, 4.5D-17, r^2= 4.1D-01 + MO Center= -8.9D-17, 2.8D-17, 2.2D-19, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.793370 1 Ne dyy 10 -0.699614 1 Ne dxx - 12 0.651074 1 Ne dxz 11 0.556231 1 Ne dxy - + 13 -0.889837 1 Ne dyy 10 0.816162 1 Ne dxx + 11 0.227416 1 Ne dxy + Vector 13 Occ=0.000000D+00 E= 2.977247D+00 - MO Center= 3.3D-17, -2.1D-16, -7.2D-17, r^2= 4.1D-01 + MO Center= 5.7D-17, 4.2D-17, 1.1D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.455509 1 Ne dyz 11 -0.747029 1 Ne dxy - 10 -0.278879 1 Ne dxx 15 0.242183 1 Ne dzz - 12 -0.218851 1 Ne dxz - + 12 1.104116 1 Ne dxz 15 0.691715 1 Ne dzz + 11 0.580856 1 Ne dxy 10 -0.390565 1 Ne dxx + 13 -0.301150 1 Ne dyy + Vector 14 Occ=0.000000D+00 E= 2.977247D+00 - MO Center= 4.7D-17, -2.5D-17, 3.6D-17, r^2= 4.1D-01 + MO Center= 9.2D-17, 5.1D-17, -6.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.848894 1 Ne dzz 12 -0.651264 1 Ne dxz - 10 -0.596621 1 Ne dxx 14 -0.418063 1 Ne dyz - 11 0.347333 1 Ne dxy 13 -0.252273 1 Ne dyy - + 12 0.940253 1 Ne dxz 11 0.715782 1 Ne dxy + 15 -0.700693 1 Ne dzz 10 0.372544 1 Ne dxx + 14 0.358743 1 Ne dyz 13 0.328149 1 Ne dyy + Vector 15 Occ=0.000000D+00 E= 5.305813D+00 - MO Center= -9.5D-18, -2.3D-19, -4.4D-18, r^2= 5.4D-01 + MO Center= -1.6D-17, 1.1D-17, -4.4D-18, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.599770 1 Ne s 10 -1.405085 1 Ne dxx 13 -1.405085 1 Ne dyy 15 -1.405085 1 Ne dzz 1 -0.438391 1 Ne s 2 0.424566 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.72E-4 1.72E-4 1.74E-4 4.34E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.70E-2 2.77E-2 2.90E-2 3.07E-2 3.07E-2 3.07E-2 7.67E-3 0.0 0.0 0.0 +dft:xcrho 24 34 40 3.00E-3 4.00E-3 5.00E-3 3.94E-3 4.08E-3 4.25E-3 1.06E-4 0.0 0.0 0.0 +dft:tabcd 24 34 40 2.00E-3 5.25E-3 7.00E-3 4.95E-3 5.12E-3 5.29E-3 1.32E-4 0.0 0.0 0.0 +dft:ebf 24 34 40 4.00E-3 5.00E-3 6.00E-3 4.69E-3 4.93E-3 5.15E-3 1.29E-4 0.0 0.0 0.0 +dft:excf 24 34 40 1.00E-3 1.75E-3 4.00E-3 2.32E-3 2.43E-3 2.53E-3 6.31E-5 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 0.0 0.0 2.43E-4 2.43E-4 2.43E-4 4.87E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.88E-5 3.00E-5 3.12E-5 7.81E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 0.0 0.0 0.0 3.71E-4 3.72E-4 3.73E-4 9.32E-5 0.0 0.0 0.0 +dft:diis 4 4 4 9.99E-4 1.00E-3 1.00E-3 1.35E-3 1.36E-3 1.36E-3 3.39E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.80E-2 2.87E-2 3.00E-2 3.10E-2 3.10E-2 3.10E-2 7.76E-3 0.0 0.0 0.0 +dft:dgemm 33 33 33 9.99E-4 1.50E-3 2.00E-3 8.06E-4 8.37E-4 8.50E-4 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 3.00E-3 4.00E-3 3.90E-3 3.94E-3 3.95E-3 3.95E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.20E-2 5.30E-2 5.40E-2 5.78E-2 5.78E-2 5.78E-2 5.78E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.60E-2 6.00E-2 6.20E-2 6.60E-2 6.60E-2 6.60E-2 6.60E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.02D+02 + with a timing overhead of 1.21D-04s - Task times cpu: 0.3s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + perdew91 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 1.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -12289,12 +17372,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -12306,7 +17390,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12321,7 +17405,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12330,18 +17414,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew91 Correlation (JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, C. Fiolhais, Phys.Rev. B 46, 6671 (1992) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -12350,157 +17428,268 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 3.6 + Time prior to 1st pass: 3.6 - Time after variat. SCF: 17.4 - Time prior to 1st pass: 17.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.8858421997 -1.29D+02 2.80D-03 3.69D-03 17.5 - d= 0,ls=0.0,diis 2 -128.8860877577 -2.46D-04 6.49D-04 7.23D-04 17.6 - d= 0,ls=0.0,diis 3 -128.8861318833 -4.41D-05 8.14D-05 4.24D-06 17.7 - d= 0,ls=0.0,diis 4 -128.8861322230 -3.40D-07 2.19D-06 3.79D-09 17.8 + d= 0,ls=0.0,diis 1 -128.8858421995 -1.29D+02 2.80D-03 3.69D-03 3.6 + d= 0,ls=0.0,diis 2 -128.8860877577 -2.46D-04 6.49D-04 7.23D-04 3.7 + d= 0,ls=0.0,diis 3 -128.8861318832 -4.41D-05 8.14D-05 4.24D-06 3.7 + d= 0,ls=0.0,diis 4 -128.8861322229 -3.40D-07 2.19D-06 3.79D-09 3.7 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.886132223039 - One electron energy = -182.686372478409 - Coulomb energy = 66.268240762310 - Exchange-Corr. energy = -12.468000506940 + Total DFT energy = -128.886132222924 + One electron energy = -182.686372480397 + Coulomb energy = 66.268240764819 + Exchange-Corr. energy = -12.468000507346 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999406577 - Total iterative time = 0.4s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.275909D+01 - MO Center= 1.1D-17, -3.0D-15, 1.9D-18, r^2= 9.5D-03 + MO Center= 7.9D-18, 5.9D-18, 1.5D-20, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000354 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.976764D+00 - MO Center= -5.5D-17, 1.5D-12, -1.1D-16, r^2= 2.7D-01 + MO Center= -1.6D-17, 1.4D-17, 3.6D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.580841 1 Ne s 3 0.485325 1 Ne s 1 -0.256918 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-8.933970D-01 - MO Center= -5.1D-17, -3.0D-12, -1.3D-17, r^2= 3.5D-01 + MO Center= 3.9D-17, 2.8D-17, 6.8D-19, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.809488 1 Ne py 8 0.323328 1 Ne py - + 4 0.804537 1 Ne px 7 0.321351 1 Ne px + Vector 4 Occ=2.000000D+00 E=-8.933970D-01 - MO Center= 9.8D-17, -5.0D-14, 4.2D-17, r^2= 3.5D-01 + MO Center= -2.4D-17, -1.0D-18, 5.6D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.771096 1 Ne pz 9 0.307994 1 Ne pz - 4 0.246335 1 Ne px - + 5 0.799772 1 Ne py 8 0.319448 1 Ne py + Vector 5 Occ=2.000000D+00 E=-8.933970D-01 - MO Center= -3.4D-17, -5.1D-14, -7.2D-18, r^2= 3.5D-01 + MO Center= -2.1D-17, -8.1D-17, -8.5D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.771096 1 Ne px 7 0.307994 1 Ne px - 6 -0.246335 1 Ne pz - + 6 0.795558 1 Ne pz 9 0.317764 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 1.056320D+00 - MO Center= 2.8D-18, 3.2D-12, 1.9D-17, r^2= 1.1D+00 + MO Center= 1.7D-16, -2.7D-17, 2.0D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.078031 1 Ne py 5 -0.781934 1 Ne py - + 7 1.076723 1 Ne px 4 -0.780986 1 Ne px + Vector 7 Occ=0.000000D+00 E= 1.056320D+00 - MO Center= -1.1D-17, 2.5D-14, -3.2D-17, r^2= 1.1D+00 + MO Center= -6.0D-18, -1.6D-16, 8.4D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.995427 1 Ne pz 6 -0.722019 1 Ne pz - 7 0.413854 1 Ne px 4 -0.300183 1 Ne px - + 8 0.910907 1 Ne py 5 -0.660713 1 Ne py + 9 -0.575294 1 Ne pz 6 0.417281 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 1.056320D+00 - MO Center= 8.0D-17, 2.5D-14, -1.7D-16, r^2= 1.1D+00 + MO Center= -3.2D-17, 1.9D-16, 2.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.995427 1 Ne px 4 -0.722019 1 Ne px - 9 -0.413854 1 Ne pz 6 0.300183 1 Ne pz - + 9 0.911625 1 Ne pz 6 -0.661234 1 Ne pz + 8 0.574202 1 Ne py 5 -0.416489 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.307843D+00 - MO Center= -2.6D-16, -1.9D-12, 7.0D-17, r^2= 9.4D-01 + MO Center= -1.5D-16, -3.3D-17, -5.4D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.678770 1 Ne s 2 -1.464730 1 Ne s 10 -0.574099 1 Ne dxx 13 -0.574099 1 Ne dyy 15 -0.574099 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.980210D+00 - MO Center= 4.5D-17, 1.4D-20, 2.4D-16, r^2= 4.1D-01 + MO Center= -3.8D-17, 3.1D-17, -2.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.727882 1 Ne dxz - + 10 0.897974 1 Ne dxx 13 -0.757707 1 Ne dyy + 12 -0.327074 1 Ne dxz 11 0.301261 1 Ne dxy + Vector 11 Occ=0.000000D+00 E= 2.980210D+00 - MO Center= 1.6D-16, 1.3D-20, -1.5D-16, r^2= 4.1D-01 + MO Center= 2.1D-17, 1.1D-16, 2.4D-19, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.864020 1 Ne dxx 15 -0.863862 1 Ne dzz - + 11 1.447581 1 Ne dxy 14 0.871404 1 Ne dyz + 12 -0.212885 1 Ne dxz 10 -0.181336 1 Ne dxx + Vector 12 Occ=0.000000D+00 E= 2.980210D+00 - MO Center= -1.0D-16, 2.6D-14, -6.2D-17, r^2= 4.1D-01 + MO Center= -8.0D-17, -4.3D-17, 1.3D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.478009 1 Ne dxy 14 0.903045 1 Ne dyz - + 14 1.368565 1 Ne dyz 12 0.768238 1 Ne dxz + 11 -0.660647 1 Ne dxy 13 -0.168582 1 Ne dyy + Vector 13 Occ=0.000000D+00 E= 2.980210D+00 - MO Center= -2.2D-17, 2.5D-14, 2.6D-17, r^2= 4.1D-01 + MO Center= 1.0D-16, -5.6D-17, -5.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.478009 1 Ne dyz 11 -0.903045 1 Ne dxy - + 12 1.494479 1 Ne dxz 11 0.613895 1 Ne dxy + 14 -0.567349 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.980210D+00 - MO Center= 1.3D-17, 3.3D-14, 2.7D-18, r^2= 4.1D-01 + MO Center= 2.4D-17, -4.5D-17, 1.4D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.000000 1 Ne dyy 10 -0.499862 1 Ne dxx - 15 -0.500138 1 Ne dzz - + 15 0.975550 1 Ne dzz 13 -0.626150 1 Ne dyy + 10 -0.349401 1 Ne dxx 14 -0.209378 1 Ne dyz + 12 0.155062 1 Ne dxz + Vector 15 Occ=0.000000D+00 E= 5.312152D+00 - MO Center= -1.2D-17, 2.6D-13, -1.2D-17, r^2= 5.4D-01 + MO Center= -1.2D-17, 1.3D-17, -1.0D-17, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.600819 1 Ne s 10 -1.405272 1 Ne dxx 13 -1.405272 1 Ne dyy 15 -1.405272 1 Ne dzz 1 -0.438584 1 Ne s 2 0.424268 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.74E-4 1.74E-4 1.75E-4 4.37E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 4 4 4 3.40E-2 3.65E-2 3.80E-2 3.82E-2 3.82E-2 3.82E-2 9.55E-3 0.0 0.0 0.0 +dft:xcrho 20 34 44 3.00E-3 5.25E-3 8.00E-3 4.00E-3 4.08E-3 4.17E-3 9.47E-5 0.0 0.0 0.0 +dft:tabcd 20 34 44 2.00E-3 3.75E-3 8.00E-3 4.98E-3 5.08E-3 5.21E-3 1.18E-4 0.0 0.0 0.0 +dft:ebf 20 34 44 9.99E-4 3.50E-3 8.00E-3 4.66E-3 4.88E-3 5.04E-3 1.15E-4 0.0 0.0 0.0 +dft:excf 20 34 44 8.00E-3 9.75E-3 1.10E-2 9.57E-3 9.79E-3 1.01E-2 2.30E-4 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 0.0 0.0 2.42E-4 2.42E-4 2.42E-4 4.84E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.91E-5 3.03E-5 3.19E-5 7.99E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 0.0 0.0 0.0 3.74E-4 3.74E-4 3.75E-4 9.37E-5 0.0 0.0 0.0 +dft:diis 4 4 4 9.99E-4 1.00E-3 1.00E-3 1.35E-3 1.35E-3 1.35E-3 3.38E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 3.40E-2 3.65E-2 3.80E-2 3.85E-2 3.85E-2 3.85E-2 9.64E-3 0.0 0.0 0.0 +dft:dgemm 33 33 33 1.00E-3 1.00E-3 1.00E-3 8.04E-4 8.34E-4 8.45E-4 2.56E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.50E-3 4.00E-3 3.74E-3 3.77E-3 3.79E-3 3.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.00E-2 6.20E-2 6.40E-2 6.53E-2 6.53E-2 6.53E-2 6.53E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.80E-2 6.95E-2 7.20E-2 7.35E-2 7.35E-2 7.35E-2 7.35E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.02D+02 + with a timing overhead of 1.01D-04s - Task times cpu: 0.4s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 T T F F F 1.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -12518,12 +17707,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + OP_Becke88 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -12535,7 +17724,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12550,7 +17739,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12559,18 +17748,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 OP Correlation (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -12579,172 +17762,280 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 3.7 + Time prior to 1st pass: 3.7 - Time after variat. SCF: 17.8 - Time prior to 1st pass: 17.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 + Heap Space remaining (MW): 13.07 13069846 Stack Space remaining (MW): 13.11 13107024 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.8848330086 -1.29D+02 2.27D-03 2.53D-03 17.9 - d= 0,ls=0.0,diis 2 -128.8850041250 -1.71D-04 5.74D-04 6.05D-04 18.0 - d= 0,ls=0.0,diis 3 -128.8850420730 -3.79D-05 4.72D-05 1.50D-06 18.0 - d= 0,ls=0.0,diis 4 -128.8850421622 -8.92D-08 2.22D-06 3.39D-09 18.1 + d= 0,ls=0.0,diis 1 -128.8848330084 -1.29D+02 2.27D-03 2.53D-03 3.7 + d= 0,ls=0.0,diis 2 -128.8850041249 -1.71D-04 5.74D-04 6.05D-04 3.7 + d= 0,ls=0.0,diis 3 -128.8850420729 -3.79D-05 4.72D-05 1.50D-06 3.7 + d= 0,ls=0.0,diis 4 -128.8850421621 -8.92D-08 2.22D-06 3.39D-09 3.7 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.885042162212 - One electron energy = -182.671951554969 - Coulomb energy = 66.251492272273 - Exchange-Corr. energy = -12.464582879516 + Total DFT energy = -128.885042162097 + One electron energy = -182.671951554975 + Coulomb energy = 66.251492272470 + Exchange-Corr. energy = -12.464582879591 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999405000 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-3.276838D+01 - MO Center= -7.1D-19, 6.9D-18, 3.0D-18, r^2= 9.5D-03 + MO Center= 4.4D-18, 6.6D-18, -1.7D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000333 1 Ne s - + Vector 2 Occ=2.000000D+00 E=-1.967764D+00 - MO Center= -7.2D-17, -8.7D-17, -6.4D-17, r^2= 2.7D-01 + MO Center= 3.7D-17, -4.2D-17, -6.5D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.580102 1 Ne s 3 0.488716 1 Ne s 1 -0.257201 1 Ne s - + Vector 3 Occ=2.000000D+00 E=-8.875597D-01 - MO Center= -2.3D-17, 3.7D-17, 4.3D-17, r^2= 3.5D-01 + MO Center= 2.7D-17, 1.7D-17, 3.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.806002 1 Ne pz 9 0.322483 1 Ne pz - + 5 0.770779 1 Ne py 8 0.308390 1 Ne py + 4 0.240117 1 Ne px + Vector 4 Occ=2.000000D+00 E=-8.875597D-01 - MO Center= 5.7D-18, 7.2D-17, -7.6D-18, r^2= 3.5D-01 + MO Center= -3.1D-17, -2.8D-17, -3.5D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.791142 1 Ne py 8 0.316537 1 Ne py - 4 0.158315 1 Ne px - + 6 0.733618 1 Ne pz 4 0.307641 1 Ne px + 9 0.293522 1 Ne pz + Vector 5 Occ=2.000000D+00 E=-8.875597D-01 - MO Center= 1.1D-16, 3.6D-18, -1.1D-17, r^2= 3.5D-01 + MO Center= -7.1D-18, 9.0D-17, 1.0D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.792090 1 Ne px 7 0.316917 1 Ne px - 5 -0.161347 1 Ne py - + 4 0.708852 1 Ne px 6 -0.336988 1 Ne pz + 7 0.283613 1 Ne px 5 -0.196822 1 Ne py + Vector 6 Occ=0.000000D+00 E= 1.054952D+00 - MO Center= -2.0D-17, 1.5D-16, 1.1D-16, r^2= 1.1D+00 + MO Center= 7.1D-17, 9.4D-17, -1.5D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.901124 1 Ne py 5 -0.653962 1 Ne py - 9 0.585771 1 Ne pz 6 -0.425105 1 Ne pz - + 8 0.927923 1 Ne py 5 -0.673410 1 Ne py + 7 0.546405 1 Ne px 4 -0.396536 1 Ne px + Vector 7 Occ=0.000000D+00 E= 1.054952D+00 - MO Center= -2.6D-16, -2.5D-16, 3.3D-16, r^2= 1.1D+00 + MO Center= 2.6D-17, 3.6D-17, -6.5D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.764884 1 Ne pz 6 -0.555090 1 Ne pz - 8 -0.545308 1 Ne py 7 -0.528646 1 Ne px - 5 0.395740 1 Ne py 4 0.383648 1 Ne px - + 7 0.911390 1 Ne px 4 -0.661412 1 Ne px + 8 -0.546022 1 Ne py 5 0.396258 1 Ne py + 9 -0.181942 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 1.054952D+00 - MO Center= 5.5D-18, 9.2D-17, 3.7D-17, r^2= 1.1D+00 + MO Center= 4.8D-17, -1.3D-17, 7.4D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.935781 1 Ne px 4 -0.679113 1 Ne px - 9 0.483425 1 Ne pz 6 -0.350830 1 Ne pz - 8 -0.229106 1 Ne py 5 0.166266 1 Ne py - + 9 1.061366 1 Ne pz 6 -0.770252 1 Ne pz + 7 0.180786 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.309597D+00 - MO Center= 3.4D-16, 1.1D-16, -4.8D-16, r^2= 9.4D-01 + MO Center= -1.3D-16, 5.3D-17, -1.0D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.680197 1 Ne s 2 -1.464837 1 Ne s 10 -0.575058 1 Ne dxx 13 -0.575058 1 Ne dyy 15 -0.575058 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.990285D+00 - MO Center= -3.8D-17, -1.1D-16, 2.1D-17, r^2= 4.1D-01 + MO Center= -8.9D-18, -9.2D-17, 1.7D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.287410 1 Ne dyz 11 0.782635 1 Ne dxy - 12 0.737822 1 Ne dxz 15 0.243537 1 Ne dzz - 13 -0.165773 1 Ne dyy - + 14 1.368790 1 Ne dyz 12 0.675324 1 Ne dxz + 11 -0.416338 1 Ne dxy 13 -0.392699 1 Ne dyy + 10 0.289056 1 Ne dxx + Vector 11 Occ=0.000000D+00 E= 2.990285D+00 - MO Center= -4.2D-17, -2.3D-17, -1.4D-16, r^2= 4.1D-01 + MO Center= -7.4D-17, -3.7D-17, 1.6D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.992268 1 Ne dxz 14 -0.985159 1 Ne dyz - 11 0.665907 1 Ne dxy 10 0.418589 1 Ne dxx - 13 -0.346938 1 Ne dyy - + 14 1.016483 1 Ne dyz 11 0.953175 1 Ne dxy + 12 -0.807863 1 Ne dxz 13 0.355922 1 Ne dyy + 10 -0.257861 1 Ne dxx + Vector 12 Occ=0.000000D+00 E= 2.990285D+00 - MO Center= -1.4D-18, -3.8D-18, 1.6D-17, r^2= 4.1D-01 + MO Center= 1.0D-17, 6.9D-17, 3.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.090247 1 Ne dxy 12 -1.083030 1 Ne dxz - 10 0.429730 1 Ne dxx 15 -0.347176 1 Ne dzz - + 10 0.861814 1 Ne dxx 11 0.840925 1 Ne dxy + 15 -0.484037 1 Ne dzz 13 -0.377777 1 Ne dyy + 14 -0.224273 1 Ne dyz + Vector 13 Occ=0.000000D+00 E= 2.990285D+00 - MO Center= 1.0D-17, -2.1D-17, 2.6D-17, r^2= 4.1D-01 + MO Center= 4.1D-17, -1.1D-16, 1.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.918215 1 Ne dyy 15 -0.593748 1 Ne dzz - 11 0.452858 1 Ne dxy 12 0.428134 1 Ne dxz - 10 -0.324467 1 Ne dxx - + 15 0.861763 1 Ne dzz 13 -0.719345 1 Ne dyy + 11 0.574105 1 Ne dxy 12 -0.285611 1 Ne dxz + 14 -0.167571 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.990285D+00 - MO Center= -1.0D-16, 7.3D-17, -5.7D-17, r^2= 4.1D-01 + MO Center= -3.5D-18, -1.1D-17, -5.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -0.741844 1 Ne dxy 10 0.727179 1 Ne dxx - 15 -0.680065 1 Ne dzz 14 0.589833 1 Ne dyz - 12 0.338774 1 Ne dxz - + 12 1.344112 1 Ne dxz 11 0.938813 1 Ne dxy + 10 -0.294870 1 Ne dxx 13 0.242764 1 Ne dyy + Vector 15 Occ=0.000000D+00 E= 5.314673D+00 - MO Center= 1.6D-17, 7.6D-18, 1.3D-17, r^2= 5.4D-01 + MO Center= 1.8D-17, -6.5D-18, 4.0D-19, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.598713 1 Ne s 10 -1.404892 1 Ne dxx 13 -1.404892 1 Ne dyy 15 -1.404892 1 Ne dzz 1 -0.438466 1 Ne s 2 0.424908 1 Ne s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.80E-4 1.82E-4 1.83E-4 4.58E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.80E-2 2.95E-2 3.20E-2 3.01E-2 3.01E-2 3.01E-2 7.53E-3 0.0 0.0 0.0 +dft:xcrho 24 34 40 3.00E-3 3.50E-3 4.00E-3 3.96E-3 4.08E-3 4.24E-3 1.06E-4 0.0 0.0 0.0 +dft:tabcd 24 34 40 1.00E-3 3.50E-3 5.00E-3 4.91E-3 5.09E-3 5.27E-3 1.32E-4 0.0 0.0 0.0 +dft:ebf 24 34 40 4.00E-3 7.00E-3 1.00E-2 4.65E-3 4.90E-3 5.17E-3 1.29E-4 0.0 0.0 0.0 +dft:excf 24 34 40 9.99E-4 1.75E-3 3.00E-3 1.69E-3 1.74E-3 1.79E-3 4.48E-5 0.0 0.0 0.0 +dft:diag 5 5 5 0.0 0.0 0.0 2.43E-4 2.43E-4 2.44E-4 4.88E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.81E-5 2.99E-5 3.22E-5 8.05E-6 0.0 0.0 0.0 +dft:bld12 4 4 4 0.0 0.0 0.0 3.68E-4 3.70E-4 3.71E-4 9.27E-5 0.0 0.0 0.0 +dft:diis 4 4 4 0.0 7.50E-4 1.00E-3 1.35E-3 1.35E-3 1.35E-3 3.38E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.90E-2 3.05E-2 3.30E-2 3.05E-2 3.05E-2 3.05E-2 7.62E-3 0.0 0.0 0.0 +dft:dgemm 33 33 33 0.0 0.0 0.0 7.92E-4 8.21E-4 8.34E-4 2.53E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 3.25E-3 4.00E-3 3.91E-3 3.94E-3 3.96E-3 3.96E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.20E-2 5.27E-2 5.40E-2 5.73E-2 5.73E-2 5.73E-2 5.73E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.90E-2 6.00E-2 6.10E-2 6.55E-2 6.55E-2 6.55E-2 6.55E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.02D+02 + with a timing overhead of 1.01D-04s - Task times cpu: 0.3s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 T T F F F 1.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 10 Alpha electrons : 5 @@ -12758,12 +18049,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + OPTC Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -12775,7 +18066,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12790,7 +18081,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12799,18 +18090,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -12819,159 +18104,417 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 3.8 + Time prior to 1st pass: 3.8 - Time after variat. SCF: 18.1 - Time prior to 1st pass: 18.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.7583942847 -1.29D+02 1.62D-02 1.46D-01 18.3 - d= 0,ls=0.0,diis 2 -128.7284474770 2.99D-02 5.46D-03 5.76D-02 18.4 - d= 0,ls=0.0,diis 3 -128.7454699745 -1.70D-02 1.76D-04 3.32D-05 18.5 - d= 0,ls=0.0,diis 4 -128.7455854858 -1.16D-04 6.06D-06 2.56D-08 18.6 - d= 0,ls=0.0,diis 5 -128.7455925549 -7.07D-06 7.31D-07 3.15D-10 18.8 - d= 0,ls=0.0,diis 6 -128.7455928105 -2.56D-07 1.89D-08 4.71D-13 18.9 + d= 0,ls=0.0,diis 1 -128.7583942846 -1.29D+02 7.86D-04 2.93D-04 3.8 + 7.86D-04 2.93D-04 + d= 0,ls=0.0,diis 2 -128.7584711059 -7.68D-05 1.86D-04 5.93D-05 3.8 + 1.86D-04 5.93D-05 + d= 0,ls=0.0,diis 3 -128.7584854520 -1.43D-05 2.40D-05 4.11D-07 3.8 + 2.40D-05 4.11D-07 + d= 0,ls=0.0,diis 4 -128.7584855881 -1.36D-07 8.58D-07 5.85D-10 3.8 + 8.58D-07 5.85D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.745592810471 - One electron energy = -181.641995074719 - Coulomb energy = 65.078240849399 - Exchange-Corr. energy = -12.181838585151 + Total DFT energy = -128.758485588085 + One electron energy = -182.627893108380 + Coulomb energy = 66.200696368474 + Exchange-Corr. energy = -12.331288848179 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 9.999999294278 + Numeric. integr. density = 9.999999400272 - Total iterative time = 0.8s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.265095D+01 - MO Center= 5.2D-18, -1.3D-17, 4.8D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.275907D+01 + MO Center= 7.1D-18, -9.7D-18, -2.0D-17, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.000061 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.821537D+00 - MO Center= -2.2D-17, -3.0D-15, -8.0D-17, r^2= 2.8D-01 + 1 1.000340 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.958652D+00 + MO Center= -4.2D-15, -4.6D-16, 1.7D-15, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.559567 1 Ne s 3 0.530003 1 Ne s - 1 -0.258012 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-7.593992D-01 - MO Center= 3.2D-18, 4.3D-15, 4.5D-17, r^2= 3.7D-01 + 2 0.579336 1 Ne s 3 0.490188 1 Ne s + 1 -0.257202 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-8.784971D-01 + MO Center= 3.8D-16, -7.2D-16, 9.4D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.787860 1 Ne py 8 0.352610 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-7.593992D-01 - MO Center= -3.9D-17, -9.1D-17, 1.2D-17, r^2= 3.7D-01 + 4 0.533152 1 Ne px 6 0.505673 1 Ne pz + 5 -0.336605 1 Ne py 7 0.214410 1 Ne px + 9 0.203359 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-8.784971D-01 + MO Center= -4.2D-16, 3.6D-16, 5.2D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.782737 1 Ne px 7 0.350317 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-7.593992D-01 - MO Center= 2.6D-17, -1.0D-16, 6.5D-17, r^2= 3.7D-01 + 5 0.700408 1 Ne py 6 0.398143 1 Ne pz + 8 0.281672 1 Ne py 9 0.160115 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-8.784971D-01 + MO Center= 2.8D-15, 1.5D-15, -2.2D-15, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.782737 1 Ne pz 9 0.350317 1 Ne pz - - Vector 6 Occ=0.000000D+00 E= 1.107884D+00 - MO Center= 6.8D-18, -2.2D-14, 3.3D-17, r^2= 1.1D+00 + 4 0.604018 1 Ne px 6 -0.488914 1 Ne pz + 7 0.242909 1 Ne px 5 0.222228 1 Ne py + 9 -0.196619 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 1.061604D+00 + MO Center= -7.0D-16, 8.9D-16, -2.7D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.068811 1 Ne py 5 -0.803721 1 Ne py - - Vector 7 Occ=0.000000D+00 E= 1.107884D+00 - MO Center= 2.4D-16, -8.4D-17, -1.9D-16, r^2= 1.1D+00 + 8 -0.763535 1 Ne py 7 0.697014 1 Ne px + 5 0.554994 1 Ne py 4 -0.506642 1 Ne px + 9 0.303688 1 Ne pz 6 -0.220743 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.061604D+00 + MO Center= -1.1D-14, -1.1D-14, -1.9D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.877975 1 Ne px 4 -0.660217 1 Ne px - 9 -0.609522 1 Ne pz 6 0.458346 1 Ne pz - - Vector 8 Occ=0.000000D+00 E= 1.107884D+00 - MO Center= 8.5D-17, -7.5D-17, 2.7D-16, r^2= 1.1D+00 + 7 0.763345 1 Ne px 8 0.749068 1 Ne py + 4 -0.554855 1 Ne px 5 -0.544478 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 1.061604D+00 + MO Center= -6.6D-15, 3.0D-15, 2.2D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.877975 1 Ne pz 6 -0.660217 1 Ne pz - 7 0.609522 1 Ne px 4 -0.458346 1 Ne px - - Vector 9 Occ=0.000000D+00 E= 1.365797D+00 - MO Center= -4.9D-16, 2.1D-14, -1.7D-16, r^2= 9.4D-01 + 9 1.025462 1 Ne pz 6 -0.745382 1 Ne pz + 7 -0.304165 1 Ne px 4 0.221090 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.315602D+00 + MO Center= 1.8D-14, 7.5D-15, -1.9D-14, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.692187 1 Ne s 2 -1.469791 1 Ne s - 10 -0.585616 1 Ne dxx 13 -0.585616 1 Ne dyy - 15 -0.585616 1 Ne dzz - - Vector 10 Occ=0.000000D+00 E= 3.118250D+00 - MO Center= -1.1D-17, 6.6D-17, 2.1D-17, r^2= 4.1D-01 + 3 2.680254 1 Ne s 2 -1.465092 1 Ne s + 10 -0.575236 1 Ne dxx 13 -0.575236 1 Ne dyy + 15 -0.575236 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.998619D+00 + MO Center= 9.1D-16, 2.3D-16, -3.6D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.999254 1 Ne dyy 15 -0.521541 1 Ne dzz - 10 -0.477713 1 Ne dxx - - Vector 11 Occ=0.000000D+00 E= 3.118250D+00 - MO Center= -1.2D-16, 3.4D-16, -3.1D-17, r^2= 4.1D-01 + 12 1.253311 1 Ne dxz 11 -0.813629 1 Ne dxy + 10 -0.458949 1 Ne dxx 13 0.413005 1 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.998619D+00 + MO Center= 1.8D-16, -3.2D-19, 1.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.667213 1 Ne dxy 14 0.466968 1 Ne dyz - - Vector 12 Occ=0.000000D+00 E= 3.118250D+00 - MO Center= -6.6D-19, 1.0D-16, -2.6D-18, r^2= 4.1D-01 + 11 1.185190 1 Ne dxy 14 1.058933 1 Ne dyz + 12 0.534652 1 Ne dxz 10 -0.235041 1 Ne dxx + 15 0.192355 1 Ne dzz + + Vector 12 Occ=0.000000D+00 E= 2.998619D+00 + MO Center= 3.6D-16, -6.7D-16, -3.6D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.667752 1 Ne dyz 11 -0.466521 1 Ne dxy - - Vector 13 Occ=0.000000D+00 E= 3.118250D+00 - MO Center= 1.8D-16, -8.3D-19, 1.2D-16, r^2= 4.1D-01 + 14 1.127326 1 Ne dyz 12 -0.875704 1 Ne dxz + 11 -0.666696 1 Ne dxy 13 0.415163 1 Ne dyy + 10 -0.220953 1 Ne dxx 15 -0.194210 1 Ne dzz + + Vector 13 Occ=0.000000D+00 E= 2.998619D+00 + MO Center= 5.4D-16, 3.1D-17, -2.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.448842 1 Ne dxz 10 0.482061 1 Ne dxx - 15 -0.466339 1 Ne dzz - - Vector 14 Occ=0.000000D+00 E= 3.118250D+00 - MO Center= -3.7D-17, -3.8D-18, -1.6D-16, r^2= 4.1D-01 + 14 -0.770315 1 Ne dyz 13 0.731960 1 Ne dyy + 11 0.662301 1 Ne dxy 10 -0.569038 1 Ne dxx + 12 -0.442433 1 Ne dxz 15 -0.162922 1 Ne dzz + + Vector 14 Occ=0.000000D+00 E= 2.998619D+00 + MO Center= -9.8D-17, 8.3D-18, -1.5D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.948741 1 Ne dxz 10 -0.734295 1 Ne dxx - 15 0.714354 1 Ne dzz - - Vector 15 Occ=0.000000D+00 E= 5.414511D+00 - MO Center= -6.8D-18, -8.0D-17, -1.9D-18, r^2= 5.4D-01 + 15 0.946904 1 Ne dzz 10 -0.601246 1 Ne dxx + 12 -0.425151 1 Ne dxz 13 -0.345658 1 Ne dyy + 11 -0.224068 1 Ne dxy + + Vector 15 Occ=0.000000D+00 E= 5.322743D+00 + MO Center= -1.8D-17, -1.1D-16, -1.5D-16, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.578150 1 Ne s 10 -1.400579 1 Ne dxx - 13 -1.400579 1 Ne dyy 15 -1.400579 1 Ne dzz - 1 -0.438617 1 Ne s 2 0.435214 1 Ne s + 3 2.598376 1 Ne s 10 -1.404822 1 Ne dxx + 13 -1.404822 1 Ne dyy 15 -1.404822 1 Ne dzz + 1 -0.438449 1 Ne s 2 0.425074 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.275907D+01 + MO Center= -1.5D-17, -2.1D-17, 8.6D-18, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000340 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.958652D+00 + MO Center= -4.1D-16, -7.4D-16, 2.1D-15, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.579336 1 Ne s 3 0.490188 1 Ne s + 1 -0.257202 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-8.784971D-01 + MO Center= 1.1D-15, -3.8D-16, -1.0D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.615422 1 Ne pz 4 -0.516673 1 Ne px + 9 0.247495 1 Ne pz 7 -0.207782 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-8.784971D-01 + MO Center= 1.1D-16, 1.4D-15, 6.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.801462 1 Ne py 8 0.322312 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-8.784971D-01 + MO Center= -1.2D-15, -3.1D-16, -2.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.621437 1 Ne px 6 0.513539 1 Ne pz + 7 0.249914 1 Ne px 9 0.206522 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 1.061604D+00 + MO Center= -5.0D-16, 1.4D-15, -9.4D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.931573 1 Ne py 5 -0.677137 1 Ne py + 9 -0.514746 1 Ne pz 6 0.374155 1 Ne pz + 7 -0.168071 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 1.061604D+00 + MO Center= 4.8D-15, -3.6D-15, -8.4D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.871814 1 Ne pz 6 -0.633699 1 Ne pz + 7 -0.497307 1 Ne px 8 0.392003 1 Ne py + 4 0.361480 1 Ne px 5 -0.284937 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 1.061604D+00 + MO Center= -5.1D-16, -7.7D-17, -5.6D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.940998 1 Ne px 4 -0.683987 1 Ne px + 8 0.373557 1 Ne py 9 0.368805 1 Ne pz + 5 -0.271529 1 Ne py 6 -0.268075 1 Ne pz + + Vector 9 Occ=0.000000D+00 E= 1.315602D+00 + MO Center= -3.8D-15, 2.3D-15, 1.0D-14, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.680254 1 Ne s 2 -1.465092 1 Ne s + 10 -0.575236 1 Ne dxx 13 -0.575236 1 Ne dyy + 15 -0.575236 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.998619D+00 + MO Center= -1.6D-16, -7.0D-17, -4.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.086163 1 Ne dxy 13 -0.624851 1 Ne dyy + 12 0.594328 1 Ne dxz 10 0.558598 1 Ne dxx + 14 -0.230881 1 Ne dyz + + Vector 11 Occ=0.000000D+00 E= 2.998619D+00 + MO Center= 2.0D-16, 2.8D-16, -1.1D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.325983 1 Ne dyz 12 0.955901 1 Ne dxz + 11 -0.376856 1 Ne dxy 15 -0.230478 1 Ne dzz + 10 0.196849 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 2.998619D+00 + MO Center= 4.0D-16, -5.0D-17, -3.8D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.851329 1 Ne dxy 13 0.768277 1 Ne dyy + 12 0.619338 1 Ne dxz 15 -0.460615 1 Ne dzz + 14 -0.312272 1 Ne dyz 10 -0.307662 1 Ne dxx + + Vector 13 Occ=0.000000D+00 E= 2.998619D+00 + MO Center= -3.2D-16, 6.3D-17, -2.7D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.157499 1 Ne dxz 14 -0.859734 1 Ne dyz + 11 -0.754581 1 Ne dxy 15 0.336111 1 Ne dzz + 10 -0.224516 1 Ne dxx + + Vector 14 Occ=0.000000D+00 E= 2.998619D+00 + MO Center= -4.3D-17, -1.3D-16, -3.5D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.785718 1 Ne dzz 10 -0.710039 1 Ne dxx + 11 0.619739 1 Ne dxy 14 0.593132 1 Ne dyz + + Vector 15 Occ=0.000000D+00 E= 5.322743D+00 + MO Center= -5.4D-17, -5.4D-17, 1.1D-16, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.598376 1 Ne s 10 -1.404822 1 Ne dxx + 13 -1.404822 1 Ne dyy 15 -1.404822 1 Ne dzz + 1 -0.438449 1 Ne s 2 0.425074 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.8s wall: 0.8s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 7 9 13 + overlap 1.000 1.000 0.875 0.797 0.909 0.848 0.901 0.944 1.000 0.730 + alpha 11 12 13 14 15 + beta 14 10 12 14 15 + overlap 0.682 0.765 0.718 0.715 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 9.99E-4 1.00E-3 1.00E-3 1.81E-4 1.83E-4 1.84E-4 4.61E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 4 4 4 5.30E-2 5.70E-2 5.90E-2 6.00E-2 6.00E-2 6.00E-2 1.50E-2 0.0 0.0 0.0 +dft:xcrho 20 34 48 6.00E-3 7.00E-3 8.00E-3 7.82E-3 7.88E-3 7.92E-3 1.65E-4 0.0 0.0 0.0 +dft:tabcd 20 34 48 7.00E-3 9.00E-3 1.00E-2 9.74E-3 9.90E-3 1.01E-2 2.10E-4 0.0 0.0 0.0 +dft:ebf 20 34 48 1.00E-3 3.50E-3 6.00E-3 4.79E-3 4.94E-3 5.05E-3 1.05E-4 0.0 0.0 0.0 +dft:excf 20 34 48 2.20E-2 2.40E-2 2.60E-2 2.11E-2 2.16E-2 2.21E-2 4.61E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 4.24E-4 4.24E-4 4.25E-4 4.72E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.03E-5 3.09E-5 3.19E-5 7.99E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 9.99E-4 1.00E-3 1.00E-3 7.28E-4 7.29E-4 7.30E-4 9.13E-5 0.0 0.0 0.0 +dft:diis 4 4 4 4.00E-3 4.00E-3 4.00E-3 2.70E-3 2.70E-3 2.70E-3 6.76E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 5.40E-2 5.80E-2 6.00E-2 6.04E-2 6.04E-2 6.04E-2 1.51E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 2.00E-3 2.00E-3 2.00E-3 1.51E-3 1.56E-3 1.58E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 6.00E-3 8.00E-3 8.14E-3 8.17E-3 8.19E-3 8.19E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.40E-2 8.87E-2 9.30E-2 9.43E-2 9.43E-2 9.43E-2 9.43E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.90E-2 9.62E-2 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 T T F F F 1.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -12989,12 +18532,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Filatov Thiel 1997 Method C Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -13006,7 +18549,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13021,7 +18564,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13030,18 +18573,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 FT97 Correlation (M Filatov, W Thiel, Int.J.Quant.Chem. 62, 603 (1997) doi:10.1002/(SICI)1097-461X(1997)62:6<603::AID-QUA4>3.0.CO;2-#) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -13050,167 +18587,412 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 3.9 + Time prior to 1st pass: 3.9 - Time after variat. SCF: 18.9 - Time prior to 1st pass: 18.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.8731764661 -1.29D+02 2.15D-03 2.58D-03 19.0 - d= 0,ls=0.0,diis 2 -128.8733467780 -1.70D-04 5.57D-04 5.87D-04 19.1 - d= 0,ls=0.0,diis 3 -128.8733834609 -3.67D-05 4.27D-05 1.27D-06 19.2 - d= 0,ls=0.0,diis 4 -128.8733835196 -5.87D-08 1.70D-06 2.95D-09 19.3 + d= 0,ls=0.0,diis 1 -128.8731764660 -1.29D+02 1.08D-03 6.45D-04 3.9 + 1.08D-03 6.45D-04 + d= 0,ls=0.0,diis 2 -128.8733467779 -1.70D-04 2.78D-04 1.47D-04 3.9 + 2.78D-04 1.47D-04 + d= 0,ls=0.0,diis 3 -128.8733834608 -3.67D-05 2.13D-05 3.17D-07 3.9 + 2.13D-05 3.17D-07 + d= 0,ls=0.0,diis 4 -128.8733835195 -5.87D-08 8.49D-07 7.37D-10 3.9 + 8.49D-07 7.37D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.873383519605 - One electron energy = -182.675899967224 - Coulomb energy = 66.256251143040 - Exchange-Corr. energy = -12.453734695421 + Total DFT energy = -128.873383519489 + One electron energy = -182.675899967235 + Coulomb energy = 66.256251143243 + Exchange-Corr. energy = -12.453734695497 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999405178 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.275595D+01 - MO Center= -6.8D-17, -6.8D-17, -2.2D-17, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.275595D+01 + MO Center= -1.8D-16, -5.2D-19, 8.5D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000365 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.978692D+00 - MO Center= 4.9D-15, 1.7D-15, -8.4D-15, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.978692D+00 + MO Center= 1.1D-14, -1.5D-15, -8.2D-16, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.580183 1 Ne s 3 0.489737 1 Ne s 1 -0.257326 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-8.948745D-01 - MO Center= -1.4D-15, -1.4D-15, -3.9D-15, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-8.948745D-01 + MO Center= -4.4D-16, -1.9D-15, -1.0D-15, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.747998 1 Ne px 7 0.299218 1 Ne px - 5 -0.293941 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-8.948745D-01 - MO Center= -1.6D-15, -1.4D-15, -3.9D-15, r^2= 3.5D-01 + 5 0.727202 1 Ne py 6 -0.354881 1 Ne pz + 8 0.290898 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-8.948745D-01 + MO Center= -2.0D-15, 3.9D-15, 7.0D-15, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.731851 1 Ne py 8 0.292758 1 Ne py - 4 0.258716 1 Ne px 6 0.228665 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-8.948745D-01 - MO Center= -1.1D-15, -1.9D-15, -5.1D-15, r^2= 3.5D-01 + 6 0.694533 1 Ne pz 5 0.341548 1 Ne py + 9 0.277830 1 Ne pz 4 -0.236211 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-8.948745D-01 + MO Center= -1.3D-14, -4.2D-15, -3.0D-15, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.770464 1 Ne pz 9 0.308205 1 Ne pz - 5 -0.181163 1 Ne py 4 -0.168499 1 Ne px - + 4 0.773930 1 Ne px 7 0.309591 1 Ne px + 6 0.215663 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 1.059509D+00 - MO Center= 8.6D-14, -5.0D-14, 1.7D-14, r^2= 1.1D+00 + MO Center= -2.1D-15, 5.2D-14, 2.1D-13, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.909113 1 Ne px 4 -0.659720 1 Ne px - 8 -0.548087 1 Ne py 5 0.397733 1 Ne py - 9 0.187136 1 Ne pz - + 9 1.046786 1 Ne pz 6 -0.759626 1 Ne pz + 8 0.256693 1 Ne py 5 -0.186276 1 Ne py + Vector 7 Occ=0.000000D+00 E= 1.059509D+00 - MO Center= 1.9D-13, 3.2D-13, 1.4D-14, r^2= 1.1D+00 + MO Center= 3.1D-14, -1.2D-13, 3.2D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.926555 1 Ne py 5 -0.672378 1 Ne py - 7 0.548724 1 Ne px 4 -0.398195 1 Ne px - + 8 1.020329 1 Ne py 5 -0.740427 1 Ne py + 9 -0.253815 1 Ne pz 7 -0.237513 1 Ne px + 6 0.184187 1 Ne pz 4 0.172357 1 Ne px + Vector 8 Occ=0.000000D+00 E= 1.059509D+00 - MO Center= 2.7D-14, -6.2D-15, -1.4D-13, r^2= 1.1D+00 + MO Center= 3.3D-13, 7.5D-14, -1.1D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.060463 1 Ne pz 6 -0.769551 1 Ne pz - 7 -0.185259 1 Ne px - + 7 1.051304 1 Ne px 4 -0.762905 1 Ne px + 8 0.234399 1 Ne py 5 -0.170098 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.306038D+00 - MO Center= -3.0D-13, -2.6D-13, 1.1D-13, r^2= 9.4D-01 + MO Center= -3.5D-13, -1.1D-15, -2.3D-13, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.664734 1 Ne s 2 -1.467354 1 Ne s 10 -0.566726 1 Ne dxx 13 -0.566726 1 Ne dyy 15 -0.566726 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.979284D+00 - MO Center= -5.4D-16, 1.9D-15, 3.5D-15, r^2= 4.1D-01 + MO Center= -1.0D-15, 2.2D-15, -1.3D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.496362 1 Ne dyz 13 0.503266 1 Ne dyy - 15 -0.266512 1 Ne dzz 10 -0.236754 1 Ne dxx - + 11 1.607313 1 Ne dxy 12 -0.296595 1 Ne dxz + 15 -0.274171 1 Ne dzz 10 0.251463 1 Ne dxx + 14 -0.225254 1 Ne dyz + Vector 11 Occ=0.000000D+00 E= 2.979284D+00 - MO Center= 1.2D-15, 8.8D-16, 4.7D-15, r^2= 4.1D-01 + MO Center= 8.5D-16, -1.2D-15, -7.4D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.649586 1 Ne dxz 11 0.285220 1 Ne dxy - 15 -0.236277 1 Ne dzz 10 0.203759 1 Ne dxx - + 12 0.888207 1 Ne dxz 10 -0.734174 1 Ne dxx + 13 0.701398 1 Ne dyy 11 0.383189 1 Ne dxy + Vector 12 Occ=0.000000D+00 E= 2.979284D+00 - MO Center= -2.0D-15, -1.7D-15, 1.8D-15, r^2= 4.1D-01 + MO Center= -6.1D-16, -1.0D-16, 1.6D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.048433 1 Ne dxy 15 -0.711558 1 Ne dzz - 12 -0.512269 1 Ne dxz 10 0.455324 1 Ne dxx - 14 -0.282465 1 Ne dyz 13 0.256235 1 Ne dyy - + 12 1.430196 1 Ne dxz 10 0.562160 1 Ne dxx + 13 -0.309803 1 Ne dyy 15 -0.252357 1 Ne dzz + Vector 13 Occ=0.000000D+00 E= 2.979284D+00 - MO Center= -2.6D-15, 3.1D-16, 1.7D-15, r^2= 4.1D-01 + MO Center= -2.3D-16, -5.1D-16, -1.3D-15, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.081018 1 Ne dxy 10 -0.757080 1 Ne dxx - 15 0.442825 1 Ne dzz 13 0.314256 1 Ne dyy - 14 -0.288575 1 Ne dyz - + 14 1.668032 1 Ne dyz 11 0.318828 1 Ne dxy + 15 0.191543 1 Ne dzz + Vector 14 Occ=0.000000D+00 E= 2.979284D+00 - MO Center= 1.3D-15, -3.8D-16, 2.1D-15, r^2= 4.1D-01 + MO Center= -6.5D-16, 1.4D-15, 8.1D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.806729 1 Ne dxy 14 0.772740 1 Ne dyz - 13 -0.762400 1 Ne dyy 15 0.413202 1 Ne dzz - 10 0.349198 1 Ne dxx - + 15 0.907405 1 Ne dzz 13 -0.627384 1 Ne dyy + 11 0.409550 1 Ne dxy 14 -0.404877 1 Ne dyz + 10 -0.280021 1 Ne dxx 12 0.278444 1 Ne dxz + Vector 15 Occ=0.000000D+00 E= 5.318468D+00 - MO Center= -1.4D-15, -2.0D-17, 6.5D-15, r^2= 5.5D-01 + MO Center= -9.8D-16, 8.4D-16, -1.6D-15, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.614375 1 Ne s 10 -1.408278 1 Ne dxx 13 -1.408278 1 Ne dyy 15 -1.408278 1 Ne dzz 1 -0.438349 1 Ne s 2 0.416022 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.275595D+01 + MO Center= 5.9D-18, -1.7D-17, -6.4D-17, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000365 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.978692D+00 + MO Center= 8.2D-16, 2.7D-15, -9.1D-16, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.580183 1 Ne s 3 0.489737 1 Ne s + 1 -0.257326 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-8.948745D-01 + MO Center= -1.3D-14, -3.9D-15, -1.7D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.781841 1 Ne px 7 0.312756 1 Ne px + 5 0.205244 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-8.948745D-01 + MO Center= 1.6D-15, -9.1D-16, 2.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.689689 1 Ne py 6 -0.373519 1 Ne pz + 8 0.275892 1 Ne py 4 -0.199098 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-8.948745D-01 + MO Center= 3.2D-16, 2.3D-15, -8.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.716857 1 Ne pz 5 0.370178 1 Ne py + 9 0.286760 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 1.059509D+00 + MO Center= 5.8D-15, -4.8D-14, -6.7D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.058046 1 Ne py 5 -0.767797 1 Ne py + 9 0.165194 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.059509D+00 + MO Center= -1.3D-14, 7.8D-15, -5.3D-14, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.042324 1 Ne pz 6 -0.756388 1 Ne pz + 7 0.239312 1 Ne px 4 -0.173663 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 1.059509D+00 + MO Center= -1.7D-13, -2.6D-14, 3.4D-14, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.043782 1 Ne px 4 -0.757446 1 Ne px + 9 -0.219495 1 Ne pz 6 0.159282 1 Ne pz + 8 0.155714 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.306038D+00 + MO Center= 1.8D-13, 6.7D-14, 2.5D-14, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.664734 1 Ne s 2 -1.467354 1 Ne s + 10 -0.566726 1 Ne dxx 13 -0.566726 1 Ne dyy + 15 -0.566726 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.979284D+00 + MO Center= 4.4D-15, 9.5D-16, -2.3D-15, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.863092 1 Ne dxy 10 0.818924 1 Ne dxx + 12 -0.488359 1 Ne dxz 13 -0.409397 1 Ne dyy + 15 -0.409527 1 Ne dzz + + Vector 11 Occ=0.000000D+00 E= 2.979284D+00 + MO Center= 9.4D-16, -2.2D-15, 2.9D-15, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.155885 1 Ne dxz 11 -0.816802 1 Ne dxy + 10 0.527848 1 Ne dxx 14 0.400163 1 Ne dyz + 15 -0.277723 1 Ne dzz 13 -0.250125 1 Ne dyy + + Vector 12 Occ=0.000000D+00 E= 2.979284D+00 + MO Center= -1.0D-15, 1.9D-15, 1.9D-15, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.142516 1 Ne dxy 12 1.041814 1 Ne dxz + 13 0.448665 1 Ne dyy 15 -0.255423 1 Ne dzz + 10 -0.193242 1 Ne dxx + + Vector 13 Occ=0.000000D+00 E= 2.979284D+00 + MO Center= 4.5D-16, -2.9D-15, -1.3D-15, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.681754 1 Ne dyz 12 -0.339672 1 Ne dxz + 11 0.181173 1 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.979284D+00 + MO Center= -2.0D-16, 1.1D-15, 6.9D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.830393 1 Ne dzz 13 -0.751177 1 Ne dyy + 11 0.499739 1 Ne dxy 12 0.474006 1 Ne dxz + + Vector 15 Occ=0.000000D+00 E= 5.318468D+00 + MO Center= 1.5D-15, -1.6D-16, 1.4D-15, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.614375 1 Ne s 10 -1.408278 1 Ne dxx + 13 -1.408278 1 Ne dyy 15 -1.408278 1 Ne dzz + 1 -0.438349 1 Ne s 2 0.416022 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.4s wall: 0.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 7 6 8 9 10 + overlap 1.000 1.000 0.966 0.976 0.942 0.906 0.918 0.984 1.000 0.722 + alpha 11 12 13 14 15 + beta 12 11 13 14 15 + overlap 0.753 0.849 0.955 0.934 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.71E-4 1.73E-4 1.74E-4 4.35E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 4 4 4 4.70E-2 4.75E-2 4.80E-2 4.79E-2 4.79E-2 4.79E-2 1.20E-2 0.0 0.0 0.0 +dft:xcrho 24 34 40 7.00E-3 8.75E-3 1.00E-2 7.65E-3 7.87E-3 8.23E-3 2.06E-4 0.0 0.0 0.0 +dft:tabcd 24 34 40 7.00E-3 7.75E-3 8.00E-3 7.56E-3 7.67E-3 7.91E-3 1.98E-4 0.0 0.0 0.0 +dft:ebf 24 34 40 2.00E-3 3.25E-3 5.00E-3 4.83E-3 4.93E-3 5.01E-3 1.25E-4 0.0 0.0 0.0 +dft:excf 24 34 40 1.00E-2 1.27E-2 1.50E-2 1.21E-2 1.24E-2 1.26E-2 3.16E-4 0.0 0.0 0.0 +dft:diag 9 9 9 2.00E-3 2.00E-3 2.00E-3 4.43E-4 4.44E-4 4.45E-4 4.95E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.91E-5 2.99E-5 3.10E-5 7.75E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 7.10E-4 7.10E-4 7.11E-4 8.88E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.00E-3 1.00E-3 2.54E-3 2.54E-3 2.54E-3 6.36E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 4.70E-2 4.75E-2 4.80E-2 4.83E-2 4.83E-2 4.83E-2 1.21E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 0.0 0.0 1.49E-3 1.54E-3 1.56E-3 2.56E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.50E-3 8.00E-3 7.93E-3 7.97E-3 7.98E-3 7.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.30E-2 7.75E-2 8.10E-2 8.18E-2 8.18E-2 8.18E-2 8.18E-2 0.0 0.0 0.0 +dft:total 1 1 1 7.90E-2 8.45E-2 8.80E-2 9.01E-2 9.01E-2 9.01E-2 9.01E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 7.14D-05s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -13228,12 +19010,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -13245,7 +19028,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13260,7 +19043,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13269,18 +19052,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PBE Correlation (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -13289,158 +19066,414 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 4.0 + Time prior to 1st pass: 4.0 - Time after variat. SCF: 19.4 - Time prior to 1st pass: 19.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.8544149636 -1.29D+02 2.79D-03 3.57D-03 19.5 - d= 0,ls=0.0,diis 2 -128.8546503570 -2.35D-04 6.24D-04 6.39D-04 19.6 - d= 0,ls=0.0,diis 3 -128.8546885607 -3.82D-05 9.31D-05 6.34D-06 19.6 - d= 0,ls=0.0,diis 4 -128.8546890835 -5.23D-07 2.02D-06 3.22D-09 19.7 + d= 0,ls=0.0,diis 1 -128.8544149635 -1.29D+02 1.40D-03 8.94D-04 4.0 + 1.40D-03 8.94D-04 + d= 0,ls=0.0,diis 2 -128.8546503569 -2.35D-04 3.12D-04 1.60D-04 4.0 + 3.12D-04 1.60D-04 + d= 0,ls=0.0,diis 3 -128.8546885606 -3.82D-05 4.65D-05 1.58D-06 4.0 + 4.65D-05 1.58D-06 + d= 0,ls=0.0,diis 4 -128.8546890834 -5.23D-07 1.01D-06 8.05D-10 4.0 + 1.01D-06 8.05D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.854689083539 - One electron energy = -182.678445576175 - Coulomb energy = 66.259068687556 - Exchange-Corr. energy = -12.435312194920 + Total DFT energy = -128.854689083424 + One electron energy = -182.678445577413 + Coulomb energy = 66.259068689199 + Exchange-Corr. energy = -12.435312195211 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999405758 - Total iterative time = 0.4s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.275152D+01 - MO Center= -2.2D-18, -3.4D-15, -1.5D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.275152D+01 + MO Center= 2.2D-18, 2.7D-18, 7.9D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000347 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.976158D+00 - MO Center= -1.4D-18, 1.6D-12, 8.1D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.976158D+00 + MO Center= 5.1D-17, -4.4D-17, 2.0D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.580848 1 Ne s 3 0.484680 1 Ne s 1 -0.256849 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-8.921820D-01 - MO Center= -5.1D-17, -3.3D-12, -1.4D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-8.921820D-01 + MO Center= -9.4D-18, -9.3D-17, -2.1D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.809325 1 Ne py 8 0.323553 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-8.921820D-01 - MO Center= 3.4D-17, -7.6D-14, -7.6D-17, r^2= 3.5D-01 + 6 0.719733 1 Ne pz 4 0.340677 1 Ne px + 9 0.287735 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-8.921820D-01 + MO Center= -1.2D-16, 2.9D-17, 4.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.699182 1 Ne px 6 0.407617 1 Ne pz - 7 0.279519 1 Ne px 9 0.162957 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-8.921820D-01 - MO Center= -7.1D-17, -7.6D-14, -1.1D-16, r^2= 3.5D-01 + 4 0.618453 1 Ne px 5 -0.370958 1 Ne py + 6 -0.367305 1 Ne pz 7 0.247246 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-8.921820D-01 + MO Center= 2.1D-17, 5.2D-17, 2.3D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.699182 1 Ne pz 4 -0.407617 1 Ne px - 9 0.279519 1 Ne pz 7 -0.162957 1 Ne px - + 5 0.704604 1 Ne py 4 0.395552 1 Ne px + 8 0.281687 1 Ne py 7 0.158134 1 Ne px + Vector 6 Occ=0.000000D+00 E= 1.058338D+00 - MO Center= -5.1D-17, 1.4D-11, 8.2D-17, r^2= 1.1D+00 + MO Center= -5.0D-17, -1.1D-16, 2.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.077963 1 Ne py 5 -0.782102 1 Ne py - + 9 0.887358 1 Ne pz 6 -0.643812 1 Ne pz + 8 -0.551391 1 Ne py 5 0.400054 1 Ne py + 7 -0.265647 1 Ne px 4 0.192737 1 Ne px + Vector 7 Occ=0.000000D+00 E= 1.058338D+00 - MO Center= -1.8D-16, 1.4D-14, -2.7D-17, r^2= 1.1D+00 + MO Center= -4.2D-17, -8.0D-17, -5.3D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.937640 1 Ne px 4 -0.680293 1 Ne px - 9 -0.531823 1 Ne pz 6 0.385858 1 Ne pz - + 8 0.904906 1 Ne py 5 -0.656543 1 Ne py + 9 0.582058 1 Ne pz 6 -0.422305 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 1.058338D+00 - MO Center= 6.9D-17, 1.4D-14, 5.2D-17, r^2= 1.1D+00 + MO Center= -1.3D-16, 2.1D-17, -3.1D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.937640 1 Ne pz 6 -0.680293 1 Ne pz - 7 0.531823 1 Ne px 4 -0.385858 1 Ne px - + 7 1.042630 1 Ne px 4 -0.756467 1 Ne px + 8 -0.197783 1 Ne py 9 0.189231 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.309675D+00 - MO Center= 1.6D-16, -1.3D-11, -4.0D-16, r^2= 9.4D-01 + MO Center= 2.8D-16, 3.0D-16, -1.5D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.678698 1 Ne s 2 -1.464712 1 Ne s 10 -0.574044 1 Ne dxx 13 -0.574044 1 Ne dyy 15 -0.574044 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.980151D+00 - MO Center= 1.1D-16, 1.7D-20, 1.3D-16, r^2= 4.1D-01 + MO Center= -1.6D-16, -2.7D-16, 4.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.855719 1 Ne dxx 15 -0.855805 1 Ne dzz - 12 0.265866 1 Ne dxz - + 13 0.845923 1 Ne dyy 10 -0.760343 1 Ne dxx + 14 -0.594938 1 Ne dyz 11 -0.208670 1 Ne dxy + Vector 11 Occ=0.000000D+00 E= 2.980151D+00 - MO Center= -7.6D-17, 5.2D-20, 1.9D-16, r^2= 4.1D-01 + MO Center= -9.4D-17, -7.4D-17, 8.6D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.711524 1 Ne dxz - + 11 1.342698 1 Ne dxy 12 -0.943452 1 Ne dxz + 14 0.447688 1 Ne dyz 13 0.172353 1 Ne dyy + 10 -0.152356 1 Ne dxx + Vector 12 Occ=0.000000D+00 E= 2.980151D+00 - MO Center= -1.1D-17, 6.2D-14, -1.6D-17, r^2= 4.1D-01 + MO Center= 1.7D-17, 1.7D-17, 4.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.653656 1 Ne dxy 14 0.515192 1 Ne dyz - + 15 0.913714 1 Ne dzz 10 -0.595160 1 Ne dxx + 12 0.536903 1 Ne dxz 13 -0.318554 1 Ne dyy + 11 0.271759 1 Ne dxy 14 0.238223 1 Ne dyz + Vector 13 Occ=0.000000D+00 E= 2.980151D+00 - MO Center= 1.5D-17, 6.1D-14, -3.5D-17, r^2= 4.1D-01 + MO Center= -5.8D-17, -1.2D-16, 1.2D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.653655 1 Ne dyz 11 -0.515191 1 Ne dxy - + 14 1.516243 1 Ne dyz 12 0.438333 1 Ne dxz + 13 0.361006 1 Ne dyy 11 -0.325928 1 Ne dxy + 15 -0.234508 1 Ne dzz + Vector 14 Occ=0.000000D+00 E= 2.980151D+00 - MO Center= -3.7D-17, 8.1D-14, 2.7D-17, r^2= 4.1D-01 + MO Center= 1.2D-16, 1.4D-17, -2.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.000000 1 Ne dyy 10 -0.500068 1 Ne dxx - 15 -0.499931 1 Ne dzz - + 12 1.276345 1 Ne dxz 11 0.986680 1 Ne dxy + 15 -0.320014 1 Ne dzz 14 -0.299803 1 Ne dyz + 10 0.168665 1 Ne dxx 13 0.151349 1 Ne dyy + Vector 15 Occ=0.000000D+00 E= 5.313463D+00 - MO Center= 1.0D-17, 1.1D-14, 2.5D-17, r^2= 5.4D-01 + MO Center= -7.9D-18, 1.2D-17, -3.0D-18, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.601013 1 Ne s 10 -1.405292 1 Ne dxx 13 -1.405292 1 Ne dyy 15 -1.405292 1 Ne dzz 1 -0.438641 1 Ne s 2 0.424320 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.275152D+01 + MO Center= -7.9D-18, 1.3D-18, -4.6D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000347 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.976158D+00 + MO Center= 6.1D-17, -2.4D-17, -6.2D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.580848 1 Ne s 3 0.484680 1 Ne s + 1 -0.256849 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-8.921820D-01 + MO Center= 2.7D-17, -1.6D-17, 1.6D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.507116 1 Ne pz 5 0.492898 1 Ne py + 4 0.393563 1 Ne px 9 0.202735 1 Ne pz + 8 0.197051 1 Ne py 7 0.157339 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-8.921820D-01 + MO Center= 1.1D-18, 2.6D-17, -7.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.641537 1 Ne py 6 -0.372067 1 Ne pz + 4 -0.324043 1 Ne px 8 0.256474 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-8.921820D-01 + MO Center= -3.7D-17, 3.1D-17, 5.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.628579 1 Ne px 6 -0.509320 1 Ne pz + 7 0.251294 1 Ne px 9 -0.203616 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 1.058338D+00 + MO Center= -4.0D-17, 1.4D-16, -3.9D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.026567 1 Ne pz 6 -0.744813 1 Ne pz + 8 -0.284031 1 Ne py 5 0.206075 1 Ne py + 7 0.165803 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 1.058338D+00 + MO Center= -3.4D-18, -2.1D-16, -7.0D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.031589 1 Ne py 5 -0.748456 1 Ne py + 9 0.299813 1 Ne pz 6 -0.217526 1 Ne pz + + Vector 8 Occ=0.000000D+00 E= 1.058338D+00 + MO Center= 1.6D-16, -1.7D-17, -4.0D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.061401 1 Ne px 4 -0.770086 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.309675D+00 + MO Center= -1.4D-16, 1.0D-16, 6.2D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.678698 1 Ne s 2 -1.464712 1 Ne s + 10 -0.574044 1 Ne dxx 13 -0.574044 1 Ne dyy + 15 -0.574044 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.980151D+00 + MO Center= 6.5D-17, 9.0D-17, 1.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.276303 1 Ne dxy 14 -0.734207 1 Ne dyz + 12 0.558042 1 Ne dxz 10 0.404890 1 Ne dxx + 13 -0.287258 1 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.980151D+00 + MO Center= -8.9D-17, 1.3D-17, -2.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.996776 1 Ne dyz 11 0.983648 1 Ne dxy + 12 -0.913869 1 Ne dxz 15 0.252841 1 Ne dzz + 13 -0.181041 1 Ne dyy + + Vector 12 Occ=0.000000D+00 E= 2.980151D+00 + MO Center= -4.9D-17, -3.9D-17, -5.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.173653 1 Ne dyz 12 0.865951 1 Ne dxz + 15 -0.487945 1 Ne dzz 10 0.441239 1 Ne dxx + + Vector 13 Occ=0.000000D+00 E= 2.980151D+00 + MO Center= 2.0D-17, -1.4D-17, -4.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.009615 1 Ne dxz 10 -0.747358 1 Ne dxx + 15 0.529791 1 Ne dzz 11 0.376181 1 Ne dxy + 14 0.257006 1 Ne dyz 13 0.217566 1 Ne dyy + + Vector 14 Occ=0.000000D+00 E= 2.980151D+00 + MO Center= -8.4D-18, 4.1D-17, -6.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.913888 1 Ne dyy 15 -0.635189 1 Ne dzz + 11 0.509154 1 Ne dxy 12 -0.290243 1 Ne dxz + 10 -0.278699 1 Ne dxx 14 -0.154485 1 Ne dyz + + Vector 15 Occ=0.000000D+00 E= 5.313463D+00 + MO Center= -8.7D-18, -7.5D-18, 1.5D-17, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.601013 1 Ne s 10 -1.405292 1 Ne dxx + 13 -1.405292 1 Ne dyy 15 -1.405292 1 Ne dzz + 1 -0.438641 1 Ne s 2 0.424320 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.4s wall: 0.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 8 9 14 + overlap 1.000 1.000 0.719 0.867 0.733 0.881 0.948 0.908 1.000 0.690 + alpha 11 12 13 14 15 + beta 11 13 12 10 15 + overlap 0.860 0.808 0.776 0.772 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.71E-4 1.72E-4 1.72E-4 4.30E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.90E-2 1.90E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 4 4 4 4.30E-2 4.37E-2 4.50E-2 4.76E-2 4.76E-2 4.76E-2 1.19E-2 0.0 0.0 0.0 +dft:xcrho 24 34 40 4.00E-3 7.25E-3 9.00E-3 7.76E-3 7.89E-3 8.25E-3 2.06E-4 0.0 0.0 0.0 +dft:tabcd 24 34 40 7.00E-3 8.50E-3 1.00E-2 9.57E-3 9.88E-3 1.03E-2 2.57E-4 0.0 0.0 0.0 +dft:ebf 24 34 40 3.00E-3 3.50E-3 4.00E-3 4.84E-3 4.95E-3 5.07E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 24 34 40 9.00E-3 1.12E-2 1.60E-2 8.63E-3 8.94E-3 9.30E-3 2.33E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 4.24E-4 4.25E-4 4.27E-4 4.74E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.91E-5 2.99E-5 3.05E-5 7.63E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 2.00E-3 2.75E-3 3.00E-3 7.30E-4 7.31E-4 7.33E-4 9.16E-5 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.25E-3 4.00E-3 2.60E-3 2.60E-3 2.60E-3 6.49E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 4.30E-2 4.37E-2 4.50E-2 4.81E-2 4.81E-2 4.81E-2 1.20E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 5.00E-4 1.00E-3 1.51E-3 1.55E-3 1.57E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 6.00E-3 8.00E-3 8.05E-3 8.09E-3 8.10E-3 8.10E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.00E-2 7.57E-2 7.80E-2 8.16E-2 8.16E-2 8.16E-2 8.16E-2 0.0 0.0 0.0 +dft:total 1 1 1 7.40E-2 8.22E-2 8.60E-2 9.00E-2 9.00E-2 9.00E-2 9.00E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 T T F F F 1.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -13458,12 +19491,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + PKZB99 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -13475,7 +19508,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13490,7 +19523,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13499,18 +19532,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PKZB Correlation (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -13519,155 +19546,418 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 4.0 + Time prior to 1st pass: 4.0 - Time after variat. SCF: 19.8 - Time prior to 1st pass: 19.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.8666931727 -1.29D+02 2.67D-03 3.34D-03 19.9 - d= 0,ls=0.0,diis 2 -128.8669118594 -2.19D-04 6.06D-04 6.13D-04 20.0 - d= 0,ls=0.0,diis 3 -128.8669487693 -3.69D-05 8.53D-05 5.09D-06 20.1 - d= 0,ls=0.0,diis 4 -128.8669491867 -4.17D-07 2.02D-06 3.48D-09 20.2 + d= 0,ls=0.0,diis 1 -128.8666931726 -1.29D+02 1.33D-03 8.34D-04 4.1 + 1.33D-03 8.34D-04 + d= 0,ls=0.0,diis 2 -128.8669118593 -2.19D-04 3.03D-04 1.53D-04 4.1 + 3.03D-04 1.53D-04 + d= 0,ls=0.0,diis 3 -128.8669487691 -3.69D-05 4.27D-05 1.27D-06 4.1 + 4.27D-05 1.27D-06 + d= 0,ls=0.0,diis 4 -128.8669491866 -4.17D-07 1.01D-06 8.69D-10 4.1 + 1.01D-06 8.69D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.866949186717 - One electron energy = -182.675932877686 - Coulomb energy = 66.256201368434 - Exchange-Corr. energy = -12.447217677464 + Total DFT energy = -128.866949186602 + One electron energy = -182.675932879653 + Coulomb energy = 66.256201370926 + Exchange-Corr. energy = -12.447217677875 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999405460 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.275523D+01 - MO Center= 1.2D-18, -4.3D-15, -4.1D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.275523D+01 + MO Center= -1.7D-17, -1.0D-17, 9.9D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000357 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.977309D+00 - MO Center= 3.1D-17, 2.0D-12, 1.5D-16, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.977309D+00 + MO Center= 4.4D-16, 1.5D-15, -2.8D-15, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.580703 1 Ne s 3 0.485426 1 Ne s 1 -0.256899 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-8.926786D-01 - MO Center= -5.4D-17, -4.2D-12, -2.2D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-8.926786D-01 + MO Center= -4.3D-18, 5.2D-16, 3.0D-15, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.809266 1 Ne py 8 0.323633 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-8.926786D-01 - MO Center= -8.8D-18, -9.1D-14, 2.0D-17, r^2= 3.5D-01 + 6 0.794087 1 Ne pz 9 0.317563 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-8.926786D-01 + MO Center= 4.1D-16, -8.9D-16, 2.4D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.808942 1 Ne px 7 0.323504 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-8.926786D-01 - MO Center= -5.4D-17, -9.1D-14, -1.5D-16, r^2= 3.5D-01 + 5 0.713186 1 Ne py 4 -0.377936 1 Ne px + 8 0.285210 1 Ne py 7 -0.151140 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-8.926786D-01 + MO Center= -1.3D-15, -1.1D-15, -6.1D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.808942 1 Ne pz 9 0.323504 1 Ne pz - + 4 0.708426 1 Ne px 5 0.363522 1 Ne py + 7 0.283306 1 Ne px + Vector 6 Occ=0.000000D+00 E= 1.058620D+00 - MO Center= -2.7D-19, 1.5D-11, 1.0D-16, r^2= 1.1D+00 + MO Center= 2.0D-15, -6.9D-15, 2.4D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.077939 1 Ne py 5 -0.782163 1 Ne py - + 8 1.004819 1 Ne py 5 -0.729106 1 Ne py + 9 -0.291649 1 Ne pz 7 -0.259292 1 Ne px + 6 0.211623 1 Ne pz 4 0.188145 1 Ne px + Vector 7 Occ=0.000000D+00 E= 1.058620D+00 - MO Center= -1.2D-17, 2.2D-14, 1.5D-16, r^2= 1.1D+00 + MO Center= -6.8D-15, -4.4D-16, 4.4D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.077696 1 Ne pz 6 -0.781987 1 Ne pz - + 7 0.895193 1 Ne px 4 -0.649561 1 Ne px + 9 -0.597724 1 Ne pz 6 0.433714 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 1.058620D+00 - MO Center= -2.2D-16, 2.2D-14, -6.8D-17, r^2= 1.1D+00 + MO Center= 2.4D-15, 1.4D-15, 3.8D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.077696 1 Ne px 4 -0.781987 1 Ne px - + 9 0.848304 1 Ne pz 6 -0.615538 1 Ne pz + 7 0.541617 1 Ne px 4 -0.393003 1 Ne px + 8 0.385984 1 Ne py 5 -0.280074 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.310467D+00 - MO Center= 4.3D-16, -1.3D-11, -3.4D-16, r^2= 9.4D-01 + MO Center= 2.4D-15, 5.8D-15, -1.1D-14, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.678535 1 Ne s 2 -1.464809 1 Ne s 10 -0.573994 1 Ne dxx 13 -0.573994 1 Ne dyy 15 -0.573994 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.983631D+00 - MO Center= -2.2D-17, 2.2D-21, 7.0D-17, r^2= 4.1D-01 + MO Center= 8.9D-17, -1.2D-16, -1.9D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.695814 1 Ne dxz 10 0.176197 1 Ne dxx - 15 -0.176243 1 Ne dzz - + 12 1.264027 1 Ne dxz 10 0.679926 1 Ne dxx + 13 -0.391336 1 Ne dyy 15 -0.288590 1 Ne dzz + Vector 11 Occ=0.000000D+00 E= 2.983631D+00 - MO Center= -1.1D-16, 3.0D-20, 7.1D-17, r^2= 4.1D-01 + MO Center= -8.7D-17, 1.4D-16, -7.0D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.847847 1 Ne dxx 15 -0.847967 1 Ne dzz - 12 -0.352440 1 Ne dxz - + 14 1.694181 1 Ne dyz 11 0.241385 1 Ne dxy + Vector 12 Occ=0.000000D+00 E= 2.983631D+00 - MO Center= -4.1D-17, 6.9D-14, -1.1D-17, r^2= 4.1D-01 + MO Center= 9.8D-17, 1.4D-16, -5.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.671403 1 Ne dxy 14 0.454327 1 Ne dyz - + 11 1.375773 1 Ne dxy 12 -0.498410 1 Ne dxz + 15 -0.493249 1 Ne dzz 14 -0.340319 1 Ne dyz + 10 0.303930 1 Ne dxx 13 0.189319 1 Ne dyy + Vector 13 Occ=0.000000D+00 E= 2.983631D+00 - MO Center= -7.4D-18, 6.9D-14, 2.1D-17, r^2= 4.1D-01 + MO Center= -1.1D-16, 6.8D-17, 6.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.671403 1 Ne dyz 11 -0.454327 1 Ne dxy - + 12 0.991370 1 Ne dxz 13 0.781083 1 Ne dyy + 10 -0.570409 1 Ne dxx 11 0.223907 1 Ne dxy + 15 -0.210673 1 Ne dzz + Vector 14 Occ=0.000000D+00 E= 2.983631D+00 - MO Center= 2.6D-17, 9.1D-14, -1.7D-17, r^2= 4.1D-01 + MO Center= 1.5D-16, -7.8D-17, 1.7D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.000000 1 Ne dyy 10 -0.500109 1 Ne dxx - 15 -0.499891 1 Ne dzz - + 11 0.997342 1 Ne dxy 15 0.780484 1 Ne dzz + 13 -0.436198 1 Ne dyy 12 0.404294 1 Ne dxz + 10 -0.344286 1 Ne dxx + Vector 15 Occ=0.000000D+00 E= 5.317479D+00 - MO Center= -6.2D-17, 1.0D-13, -1.1D-17, r^2= 5.4D-01 + MO Center= 2.1D-17, -2.5D-16, 1.5D-16, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.601042 1 Ne s 10 -1.405315 1 Ne dxx 13 -1.405315 1 Ne dyy 15 -1.405315 1 Ne dzz 1 -0.438591 1 Ne s 2 0.424184 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.275523D+01 + MO Center= -2.2D-17, -2.3D-18, -5.9D-18, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000357 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.977309D+00 + MO Center= 1.1D-15, 2.1D-15, 7.9D-16, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.580703 1 Ne s 3 0.485426 1 Ne s + 1 -0.256899 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-8.926786D-01 + MO Center= -2.1D-15, -2.2D-15, -6.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.676561 1 Ne px 5 0.415235 1 Ne py + 7 0.270563 1 Ne px 8 0.166056 1 Ne py + 6 0.157344 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-8.926786D-01 + MO Center= -4.2D-16, 4.2D-17, 2.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.562980 1 Ne py 6 -0.537941 1 Ne pz + 8 0.225141 1 Ne py 4 -0.220419 1 Ne px + 9 -0.215128 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-8.926786D-01 + MO Center= 4.0D-16, -3.7D-16, -1.1D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.583759 1 Ne pz 5 0.406873 1 Ne py + 4 -0.385477 1 Ne px 9 0.233451 1 Ne pz + 8 0.162712 1 Ne py 7 -0.154156 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 1.058620D+00 + MO Center= 5.8D-15, 1.1D-14, -3.1D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.916858 1 Ne py 5 -0.665281 1 Ne py + 7 0.508113 1 Ne px 4 -0.368692 1 Ne px + 9 -0.251287 1 Ne pz 6 0.182336 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.058620D+00 + MO Center= 6.2D-15, -5.8D-15, -8.4D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.752692 1 Ne pz 7 -0.568738 1 Ne px + 6 -0.546161 1 Ne pz 8 0.521482 1 Ne py + 4 0.412682 1 Ne px 5 -0.378393 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 1.058620D+00 + MO Center= 4.8D-15, -1.7D-15, 4.6D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.761781 1 Ne px 9 0.729562 1 Ne pz + 4 -0.552756 1 Ne px 6 -0.529378 1 Ne pz + 8 -0.222217 1 Ne py 5 0.161243 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.310467D+00 + MO Center= -1.6D-14, -2.8D-15, 6.9D-15, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.678535 1 Ne s 2 -1.464809 1 Ne s + 10 -0.573994 1 Ne dxx 13 -0.573994 1 Ne dyy + 15 -0.573994 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.983631D+00 + MO Center= 5.1D-16, 3.9D-16, 4.3D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.352942 1 Ne dxy 14 0.874351 1 Ne dyz + 12 0.505793 1 Ne dxz 10 -0.204494 1 Ne dxx + 13 0.179348 1 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.983631D+00 + MO Center= -3.3D-16, -5.1D-17, 3.5D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.379840 1 Ne dxz 14 -0.587668 1 Ne dyz + 13 0.455788 1 Ne dyy 11 -0.337221 1 Ne dxy + 10 -0.286511 1 Ne dxx 15 -0.169277 1 Ne dzz + + Vector 12 Occ=0.000000D+00 E= 2.983631D+00 + MO Center= -1.6D-16, 6.3D-17, -6.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.826649 1 Ne dxz 10 0.798815 1 Ne dxx + 13 -0.603454 1 Ne dyy 14 0.447168 1 Ne dyz + 15 -0.195361 1 Ne dzz 11 -0.189297 1 Ne dxy + + Vector 13 Occ=0.000000D+00 E= 2.983631D+00 + MO Center= 1.3D-16, 6.0D-17, -1.4D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.284369 1 Ne dyz 11 -1.009943 1 Ne dxy + 10 -0.326815 1 Ne dxx 13 0.203131 1 Ne dyy + + Vector 14 Occ=0.000000D+00 E= 2.983631D+00 + MO Center= 8.0D-17, 1.1D-16, 3.7D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.957731 1 Ne dzz 13 -0.595544 1 Ne dyy + 12 0.391399 1 Ne dxz 10 -0.362187 1 Ne dxx + 14 -0.201479 1 Ne dyz + + Vector 15 Occ=0.000000D+00 E= 5.317479D+00 + MO Center= 5.8D-17, -4.5D-16, -1.5D-16, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.601042 1 Ne s 10 -1.405315 1 Ne dxx + 13 -1.405315 1 Ne dyy 15 -1.405315 1 Ne dzz + 1 -0.438591 1 Ne s 2 0.424184 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 12 + overlap 1.000 1.000 0.722 0.788 0.928 0.743 0.800 0.814 1.000 0.905 + alpha 11 12 13 14 15 + beta 13 13 11 14 15 + overlap 0.636 0.700 0.818 0.801 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 9.99E-4 1.00E-3 1.00E-3 1.78E-4 1.80E-4 1.81E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 4 4 4 6.70E-2 6.87E-2 7.00E-2 7.06E-2 7.06E-2 7.06E-2 1.77E-2 0.0 0.0 0.0 +dft:xcrho 24 34 40 1.70E-2 1.80E-2 1.90E-2 1.74E-2 1.80E-2 1.88E-2 4.69E-4 0.0 0.0 0.0 +dft:tabcd 24 34 40 1.20E-2 1.30E-2 1.40E-2 1.17E-2 1.20E-2 1.24E-2 3.10E-4 0.0 0.0 0.0 +dft:ebf 24 34 40 4.00E-3 4.00E-3 4.00E-3 4.82E-3 4.95E-3 5.12E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 24 34 40 1.70E-2 1.90E-2 2.00E-2 1.88E-2 1.92E-2 1.99E-2 4.98E-4 0.0 0.0 0.0 +dft:diag 9 9 9 9.99E-4 1.00E-3 1.00E-3 4.32E-4 4.33E-4 4.34E-4 4.82E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.81E-5 2.94E-5 3.19E-5 7.99E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 7.12E-4 7.13E-4 7.14E-4 8.93E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 2.56E-3 2.56E-3 2.56E-3 6.39E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 6.80E-2 6.97E-2 7.10E-2 7.11E-2 7.11E-2 7.11E-2 1.78E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.00E-3 1.00E-3 1.50E-3 1.55E-3 1.57E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.25E-3 8.00E-3 8.09E-3 8.13E-3 8.14E-3 8.14E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.80E-2 1.00E-1 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 +dft:total 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + csogga11 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F T F F F 1.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -13685,12 +19975,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + SOGGA11 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -13702,7 +19992,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13717,7 +20007,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13726,18 +20016,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 SOGGA11 Correlation (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -13746,170 +20030,420 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 4.1 + Time prior to 1st pass: 4.1 - Time after variat. SCF: 20.3 - Time prior to 1st pass: 20.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -129.4626702314 -1.29D+02 7.04D-03 4.44D-02 20.4 - d= 0,ls=0.0,diis 2 -129.4642842580 -1.61D-03 2.01D-03 4.41D-03 20.5 - d= 0,ls=0.0,diis 3 -129.4646221132 -3.38D-04 3.42D-04 1.51D-04 20.5 - d= 0,ls=0.0,diis 4 -129.4646318360 -9.72D-06 2.99D-05 5.51D-07 20.6 - d= 0,ls=0.0,diis 5 -129.4646318768 -4.09D-08 8.04D-07 1.25D-09 20.7 + d= 0,ls=0.0,diis 1 -129.4626702292 -1.29D+02 3.52D-03 1.11D-02 4.2 + 3.52D-03 1.11D-02 + d= 0,ls=0.0,diis 2 -129.4642842559 -1.61D-03 1.01D-03 1.10D-03 4.2 + 1.01D-03 1.10D-03 + d= 0,ls=0.0,diis 3 -129.4646221131 -3.38D-04 1.71D-04 3.76D-05 4.2 + 1.71D-04 3.76D-05 + d= 0,ls=0.0,diis 4 -129.4646318359 -9.72D-06 1.50D-05 1.38D-07 4.2 + 1.50D-05 1.38D-07 + d= 0,ls=0.0,diis 5 -129.4646318767 -4.09D-08 4.02D-07 3.11D-10 4.2 + 4.02D-07 3.11D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -129.464631876834 - One electron energy = -182.887282004572 - Coulomb energy = 66.505591395291 - Exchange-Corr. energy = -13.082941267554 + Total DFT energy = -129.464631876719 + One electron energy = -182.887282004234 + Coulomb energy = 66.505591395091 + Exchange-Corr. energy = -13.082941267576 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999420567 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.287771D+01 - MO Center= -1.3D-18, 3.2D-19, 4.5D-19, r^2= 9.4D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.287771D+01 + MO Center= -9.7D-19, -4.8D-18, 1.3D-18, r^2= 9.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.001108 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.989668D+00 - MO Center= 6.7D-17, -1.9D-17, 3.0D-17, r^2= 2.6D-01 + + Vector 2 Occ=1.000000D+00 E=-1.989668D+00 + MO Center= 2.6D-17, 6.4D-17, 1.8D-17, r^2= 2.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.594076 1 Ne s 3 0.466522 1 Ne s 1 -0.256516 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-8.882452D-01 - MO Center= 2.9D-17, 2.1D-17, -1.9D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-8.882452D-01 + MO Center= -1.8D-17, 8.0D-18, -1.1D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.631661 1 Ne px 5 0.500637 1 Ne py - 7 0.248470 1 Ne px 8 0.196931 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-8.882452D-01 - MO Center= 4.4D-18, -5.9D-18, -1.2D-17, r^2= 3.5D-01 + 6 0.653351 1 Ne pz 5 0.475509 1 Ne py + 9 0.257002 1 Ne pz 8 0.187046 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-8.882452D-01 + MO Center= -3.9D-17, -7.1D-17, 9.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.788279 1 Ne pz 9 0.310077 1 Ne pz - 5 0.193857 1 Ne py - - Vector 5 Occ=2.000000D+00 E=-8.882452D-01 - MO Center= -5.9D-17, 7.0D-17, 5.0D-18, r^2= 3.5D-01 + 5 0.629783 1 Ne py 6 -0.421525 1 Ne pz + 4 -0.292307 1 Ne px 8 0.247732 1 Ne py + 9 -0.165811 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-8.882452D-01 + MO Center= -5.0D-17, 2.0D-17, -8.8D-19, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.609537 1 Ne py 4 -0.509870 1 Ne px - 8 0.239768 1 Ne py 7 -0.200563 1 Ne px - 6 -0.168079 1 Ne pz - + 4 0.753348 1 Ne px 7 0.296337 1 Ne px + 6 -0.234953 1 Ne pz 5 0.192400 1 Ne py + Vector 6 Occ=0.000000D+00 E= 1.048392D+00 - MO Center= 2.6D-16, -1.3D-17, -1.1D-16, r^2= 1.1D+00 + MO Center= -3.1D-18, 1.5D-16, 1.3D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.991161 1 Ne px 4 -0.715528 1 Ne px - 9 -0.413282 1 Ne pz 6 0.298352 1 Ne pz - + 8 0.767932 1 Ne py 9 0.756278 1 Ne pz + 5 -0.554377 1 Ne py 6 -0.545964 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 1.048392D+00 - MO Center= 1.9D-16, 9.8D-17, 4.3D-16, r^2= 1.1D+00 + MO Center= -1.0D-16, 6.7D-17, -4.7D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.969136 1 Ne pz 6 -0.699628 1 Ne pz - 7 0.426553 1 Ne px 4 -0.307932 1 Ne px - 8 0.208408 1 Ne py 5 -0.150451 1 Ne py - + 9 -0.759192 1 Ne pz 8 0.731401 1 Ne py + 6 0.548068 1 Ne pz 5 -0.528005 1 Ne py + 7 -0.230837 1 Ne px 4 0.166644 1 Ne px + Vector 8 Occ=0.000000D+00 E= 1.048392D+00 - MO Center= 8.0D-18, -1.3D-16, 8.8D-17, r^2= 1.1D+00 + MO Center= 7.1D-17, 1.0D-16, 2.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.053456 1 Ne py 5 -0.760499 1 Ne py - 9 -0.233620 1 Ne pz 6 0.168653 1 Ne pz - + 7 1.052801 1 Ne px 4 -0.760027 1 Ne px + 8 0.199848 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.299323D+00 - MO Center= -4.9D-16, 8.0D-17, -4.4D-16, r^2= 9.6D-01 + MO Center= -9.8D-17, -2.3D-16, -6.0D-17, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.716716 1 Ne s 2 -1.454015 1 Ne s 10 -0.592347 1 Ne dxx 13 -0.592347 1 Ne dyy 15 -0.592347 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 3.004180D+00 - MO Center= -1.7D-16, -3.8D-17, 4.9D-17, r^2= 4.1D-01 + MO Center= 1.1D-16, -4.9D-17, 1.7D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.155530 1 Ne dxz 11 1.001586 1 Ne dxy - 13 0.436476 1 Ne dyy 14 0.299681 1 Ne dyz - 15 -0.225849 1 Ne dzz 10 -0.210627 1 Ne dxx - + 14 1.453224 1 Ne dyz 11 0.870017 1 Ne dxy + 12 -0.221889 1 Ne dxz 10 -0.154711 1 Ne dxx + Vector 11 Occ=0.000000D+00 E= 3.004180D+00 - MO Center= 5.3D-18, -4.0D-17, 5.7D-17, r^2= 4.1D-01 + MO Center= 1.6D-18, -1.5D-16, 3.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.880123 1 Ne dxx 12 0.742627 1 Ne dxz - 15 -0.475936 1 Ne dzz 13 -0.404187 1 Ne dyy - 11 -0.295067 1 Ne dxy 14 -0.180125 1 Ne dyz - + 12 -0.819531 1 Ne dxz 10 0.749785 1 Ne dxx + 13 -0.660041 1 Ne dyy 11 -0.401452 1 Ne dxy + 14 0.394252 1 Ne dyz + Vector 12 Occ=0.000000D+00 E= 3.004180D+00 - MO Center= 9.2D-18, 1.4D-16, -2.0D-17, r^2= 4.1D-01 + MO Center= 1.3D-17, 2.0D-16, -3.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.243654 1 Ne dxy 13 -0.596591 1 Ne dyy - 12 -0.497763 1 Ne dxz 14 0.366579 1 Ne dyz - 10 0.327513 1 Ne dxx 15 0.269078 1 Ne dzz - + 11 1.269178 1 Ne dxy 14 -0.853336 1 Ne dyz + 12 -0.785416 1 Ne dxz + Vector 13 Occ=0.000000D+00 E= 3.004180D+00 - MO Center= 5.6D-17, 3.7D-17, 3.4D-17, r^2= 4.1D-01 + MO Center= -8.0D-17, -1.5D-16, -1.7D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.907242 1 Ne dxz 15 0.772336 1 Ne dzz - 13 -0.525650 1 Ne dyy 11 -0.444230 1 Ne dxy - 14 0.335025 1 Ne dyz 10 -0.246687 1 Ne dxx - + 12 1.238311 1 Ne dxz 13 -0.607234 1 Ne dyy + 11 0.597080 1 Ne dxy 10 0.334766 1 Ne dxx + 15 0.272468 1 Ne dzz + Vector 14 Occ=0.000000D+00 E= 3.004180D+00 - MO Center= 3.4D-17, -2.3D-17, -1.6D-16, r^2= 4.1D-01 + MO Center= -7.6D-17, -5.9D-18, 4.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.622074 1 Ne dyz 11 -0.407117 1 Ne dxy - 15 -0.231454 1 Ne dzz 12 -0.205911 1 Ne dxz - + 15 0.954286 1 Ne dzz 10 -0.547953 1 Ne dxx + 13 -0.406333 1 Ne dyy 12 -0.358945 1 Ne dxz + 11 -0.338511 1 Ne dxy + Vector 15 Occ=0.000000D+00 E= 5.344910D+00 - MO Center= -6.0D-19, 7.9D-18, 2.8D-17, r^2= 5.3D-01 + MO Center= -4.9D-18, -1.7D-17, 5.5D-18, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.564639 1 Ne s 10 -1.397644 1 Ne dxx 13 -1.397644 1 Ne dyy 15 -1.397644 1 Ne dzz 2 0.442420 1 Ne s 1 -0.436895 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.287771D+01 + MO Center= -1.9D-18, 3.3D-18, 7.2D-19, r^2= 9.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001108 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.989668D+00 + MO Center= 3.5D-17, -8.2D-17, -7.0D-17, r^2= 2.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.594076 1 Ne s 3 0.466522 1 Ne s + 1 -0.256516 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-8.882452D-01 + MO Center= 9.3D-17, 3.8D-18, -1.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.701759 1 Ne py 6 -0.407439 1 Ne pz + 8 0.276044 1 Ne py 9 -0.160270 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-8.882452D-01 + MO Center= -4.9D-17, 2.1D-17, 3.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.775962 1 Ne px 7 0.305232 1 Ne px + 6 -0.222688 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-8.882452D-01 + MO Center= 2.1D-18, 2.4D-17, 4.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.666451 1 Ne pz 5 0.399050 1 Ne py + 9 0.262155 1 Ne pz 4 0.237393 1 Ne px + 8 0.156970 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 1.048392D+00 + MO Center= 5.5D-18, 4.7D-17, 6.4D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.922134 1 Ne py 5 -0.665697 1 Ne py + 9 0.550717 1 Ne pz 6 -0.397568 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.048392D+00 + MO Center= 1.3D-16, -3.9D-20, -1.2D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.785395 1 Ne pz 6 -0.566984 1 Ne pz + 8 -0.528001 1 Ne py 7 -0.518629 1 Ne px + 5 0.381168 1 Ne py 4 0.374403 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 1.048392D+00 + MO Center= 9.8D-17, -6.3D-18, 6.6D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.940556 1 Ne px 4 -0.678995 1 Ne px + 9 0.494441 1 Ne pz 6 -0.356941 1 Ne pz + 8 -0.188387 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.299323D+00 + MO Center= -1.1D-16, -1.6D-16, 2.4D-16, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.716716 1 Ne s 2 -1.454015 1 Ne s + 10 -0.592347 1 Ne dxx 13 -0.592347 1 Ne dyy + 15 -0.592347 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 3.004180D+00 + MO Center= -4.8D-17, -6.6D-17, -1.0D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.517767 1 Ne dxz 11 0.544713 1 Ne dxy + 14 0.476861 1 Ne dyz 10 0.221542 1 Ne dxx + 15 -0.189878 1 Ne dzz + + Vector 11 Occ=0.000000D+00 E= 3.004180D+00 + MO Center= -2.0D-17, 1.8D-16, -1.2D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.497553 1 Ne dyz 15 0.467349 1 Ne dzz + 13 -0.293169 1 Ne dyy 12 -0.281434 1 Ne dxz + 10 -0.174180 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 3.004180D+00 + MO Center= 1.7D-16, 5.4D-18, -6.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.616117 1 Ne dxy 12 -0.465883 1 Ne dxz + 15 0.202035 1 Ne dzz 14 -0.185392 1 Ne dyz + 13 -0.160800 1 Ne dyy + + Vector 13 Occ=0.000000D+00 E= 3.004180D+00 + MO Center= -1.6D-16, -7.1D-17, -4.9D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.919674 1 Ne dyy 10 -0.734926 1 Ne dxx + 14 0.323014 1 Ne dyz 11 0.234791 1 Ne dxy + 15 -0.184747 1 Ne dzz + + Vector 14 Occ=0.000000D+00 E= 3.004180D+00 + MO Center= -8.9D-17, 3.8D-17, -1.5D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.818890 1 Ne dzz 12 0.632212 1 Ne dxz + 14 -0.625484 1 Ne dyz 10 -0.615438 1 Ne dxx + 13 -0.203453 1 Ne dyy 11 -0.166137 1 Ne dxy + + Vector 15 Occ=0.000000D+00 E= 5.344910D+00 + MO Center= -3.5D-18, -1.4D-17, 3.2D-18, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.564639 1 Ne s 10 -1.397644 1 Ne dxx + 13 -1.397644 1 Ne dyy 15 -1.397644 1 Ne dzz + 2 0.442420 1 Ne s 1 -0.436895 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 8 9 11 + overlap 1.000 1.000 0.977 0.946 0.939 0.971 0.741 0.764 1.000 0.721 + alpha 11 12 13 14 15 + beta 13 12 10 14 15 + overlap 0.756 0.881 0.763 0.730 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.11E-4 2.14E-4 2.16E-4 4.32E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.80E-2 1.90E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 4.90E-2 5.10E-2 5.20E-2 5.51E-2 5.51E-2 5.51E-2 1.10E-2 0.0 0.0 0.0 +dft:xcrho 35 42 50 6.00E-3 9.00E-3 1.10E-2 9.59E-3 9.88E-3 1.02E-2 2.04E-4 0.0 0.0 0.0 +dft:tabcd 35 42 50 1.30E-2 1.32E-2 1.40E-2 1.22E-2 1.28E-2 1.34E-2 2.69E-4 0.0 0.0 0.0 +dft:ebf 35 42 50 4.00E-3 7.00E-3 9.00E-3 5.83E-3 6.23E-3 6.66E-3 1.33E-4 0.0 0.0 0.0 +dft:excf 35 42 50 5.00E-3 6.75E-3 9.00E-3 6.39E-3 6.64E-3 7.07E-3 1.41E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.08E-4 5.10E-4 5.10E-4 4.64E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.84E-5 3.90E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 8.92E-4 8.94E-4 8.96E-4 8.96E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.15E-3 3.15E-3 3.15E-3 6.31E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.10E-2 5.30E-2 5.40E-2 5.57E-2 5.57E-2 5.57E-2 1.11E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 1.88E-3 1.94E-3 1.96E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.50E-3 8.00E-3 8.13E-3 8.17E-3 8.18E-3 8.18E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.30E-2 8.52E-2 8.90E-2 9.05E-2 9.05E-2 9.05E-2 9.05E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.70E-2 9.10E-2 9.60E-2 9.89E-2 9.89E-2 9.89E-2 9.89E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + csogga11-x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F T F F F 1.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -13927,12 +20461,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + SOGGA11-X Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -13944,7 +20478,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13959,7 +20493,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13968,18 +20502,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X Correlation (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -13988,165 +20516,414 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 4.2 + Time prior to 1st pass: 4.2 - Time after variat. SCF: 20.8 - Time prior to 1st pass: 20.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -129.3452061359 -1.29D+02 3.74D-03 4.67D-02 20.9 - d= 0,ls=0.0,diis 2 -129.3459271063 -7.21D-04 1.08D-03 1.13D-03 21.0 - d= 0,ls=0.0,diis 3 -129.3459941387 -6.70D-05 2.65D-04 1.18D-04 21.1 - d= 0,ls=0.0,diis 4 -129.3460017970 -7.66D-06 1.52D-05 6.68D-08 21.1 - d= 0,ls=0.0,diis 5 -129.3460018033 -6.24D-09 6.80D-07 8.67D-10 21.2 + d= 0,ls=0.0,diis 1 -129.3452061351 -1.29D+02 1.87D-03 1.17D-02 4.3 + 1.87D-03 1.17D-02 + d= 0,ls=0.0,diis 2 -129.3459271055 -7.21D-04 5.39D-04 2.83D-04 4.3 + 5.39D-04 2.83D-04 + d= 0,ls=0.0,diis 3 -129.3459941386 -6.70D-05 1.32D-04 2.95D-05 4.3 + 1.32D-04 2.95D-05 + d= 0,ls=0.0,diis 4 -129.3460017969 -7.66D-06 7.60D-06 1.67D-08 4.3 + 7.60D-06 1.67D-08 + d= 0,ls=0.0,diis 5 -129.3460018031 -6.24D-09 3.40D-07 2.17D-10 4.3 + 3.40D-07 2.17D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -129.346001803253 - One electron energy = -182.742561764881 - Coulomb energy = 66.338223047410 - Exchange-Corr. energy = -12.941663085783 + Total DFT energy = -129.346001803138 + One electron energy = -182.742561764556 + Coulomb energy = 66.338223047223 + Exchange-Corr. energy = -12.941663085805 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999408911 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.284785D+01 - MO Center= -7.1D-19, 1.7D-18, -2.5D-18, r^2= 9.4D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.284785D+01 + MO Center= -4.6D-19, 4.1D-18, 1.8D-18, r^2= 9.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.001465 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.990793D+00 - MO Center= 4.5D-17, 3.5D-17, 6.2D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.990793D+00 + MO Center= 7.4D-17, -8.3D-17, -2.4D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.585743 1 Ne s 3 0.478962 1 Ne s 1 -0.255880 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-8.843022D-01 - MO Center= -2.3D-17, -8.9D-18, -6.6D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-8.843022D-01 + MO Center= 7.9D-18, 3.0D-17, -5.8D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.733235 1 Ne pz 9 0.292136 1 Ne pz - 4 0.282296 1 Ne px 5 -0.196687 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-8.843022D-01 - MO Center= -8.9D-17, -5.0D-17, 2.8D-17, r^2= 3.5D-01 + 5 0.777054 1 Ne py 8 0.309594 1 Ne py + 6 0.220706 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-8.843022D-01 + MO Center= -5.5D-18, 3.3D-17, -2.9D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.727003 1 Ne px 5 0.295300 1 Ne py - 7 0.289653 1 Ne px 6 -0.200684 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-8.843022D-01 - MO Center= -4.7D-17, -8.8D-18, -2.1D-17, r^2= 3.5D-01 + 4 0.770383 1 Ne px 7 0.306936 1 Ne px + 6 0.218962 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-8.843022D-01 + MO Center= -1.5D-17, -1.1D-17, -1.7D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.728095 1 Ne py 8 0.290088 1 Ne py - 6 0.279469 1 Ne pz 4 -0.218598 1 Ne px - + 6 0.747900 1 Ne pz 9 0.297979 1 Ne pz + 4 -0.242968 1 Ne px 5 -0.193964 1 Ne py + Vector 6 Occ=0.000000D+00 E= 1.097487D+00 - MO Center= 6.2D-17, -1.1D-17, 1.4D-17, r^2= 1.1D+00 + MO Center= -2.3D-17, -2.8D-17, 3.7D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.015642 1 Ne pz 6 -0.736107 1 Ne pz - 8 -0.361174 1 Ne py 5 0.261768 1 Ne py - + 8 0.877032 1 Ne py 5 -0.635646 1 Ne py + 7 -0.604891 1 Ne px 4 0.438407 1 Ne px + 9 0.165768 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 1.097487D+00 - MO Center= 1.1D-16, -1.3D-16, 3.2D-17, r^2= 1.1D+00 + MO Center= -7.3D-17, -6.5D-17, -5.9D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.012507 1 Ne py 5 -0.733834 1 Ne py - 9 0.361954 1 Ne pz 6 -0.262333 1 Ne pz - + 7 0.889050 1 Ne px 4 -0.644357 1 Ne px + 8 0.574286 1 Ne py 5 -0.416225 1 Ne py + 9 0.205774 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 1.097487D+00 - MO Center= -6.6D-17, -3.0D-17, -1.2D-17, r^2= 1.1D+00 + MO Center= -1.4D-16, -1.2D-16, 4.7D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.074988 1 Ne px 4 -0.779119 1 Ne px - + 9 1.045340 1 Ne pz 6 -0.757631 1 Ne pz + 8 -0.252125 1 Ne py 5 0.182733 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.331102D+00 - MO Center= 2.8D-17, 2.7D-17, -1.4D-17, r^2= 9.4D-01 + MO Center= 2.9D-17, 1.2D-16, -4.9D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.653236 1 Ne s 2 -1.467216 1 Ne s 10 -0.559490 1 Ne dxx 13 -0.559490 1 Ne dyy 15 -0.559490 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.973185D+00 - MO Center= -1.0D-16, 2.6D-17, 1.8D-16, r^2= 4.1D-01 + MO Center= 1.7D-16, -2.6D-17, -8.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.663574 1 Ne dxz 11 0.288044 1 Ne dxy - 14 -0.259540 1 Ne dyz 13 0.164467 1 Ne dyy - + 12 0.968954 1 Ne dxz 10 -0.743136 1 Ne dxx + 13 0.573424 1 Ne dyy 14 0.457892 1 Ne dyz + 11 -0.178112 1 Ne dxy 15 0.169713 1 Ne dzz + Vector 11 Occ=0.000000D+00 E= 2.973185D+00 - MO Center= -2.9D-16, 4.8D-17, -8.6D-17, r^2= 4.1D-01 + MO Center= 1.1D-16, 6.2D-17, -4.1D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.551227 1 Ne dxy 14 0.622536 1 Ne dyz - 15 0.246726 1 Ne dzz 13 -0.164883 1 Ne dyy - + 11 1.334724 1 Ne dxy 12 -0.825980 1 Ne dxz + 10 -0.398045 1 Ne dxx 13 0.282888 1 Ne dyy + 14 0.181152 1 Ne dyz + Vector 12 Occ=0.000000D+00 E= 2.973185D+00 - MO Center= -8.4D-17, 1.8D-18, -1.7D-16, r^2= 4.1D-01 + MO Center= 1.6D-16, 1.2D-16, 1.5D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.858670 1 Ne dyy 14 -0.600268 1 Ne dyz - 11 0.488746 1 Ne dxy 15 -0.452824 1 Ne dzz - 12 -0.432037 1 Ne dxz 10 -0.405846 1 Ne dxx - + 14 1.501895 1 Ne dyz 13 -0.413562 1 Ne dyy + 11 0.319727 1 Ne dxy 10 0.314833 1 Ne dxx + 12 0.286856 1 Ne dxz + Vector 13 Occ=0.000000D+00 E= 2.973185D+00 - MO Center= -2.2D-18, 1.2D-17, -4.1D-17, r^2= 4.1D-01 + MO Center= -9.0D-18, 8.1D-17, -1.1D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.898622 1 Ne dxx 15 -0.785540 1 Ne dzz - 11 0.347370 1 Ne dxy - + 15 0.956380 1 Ne dzz 13 -0.637917 1 Ne dyy + 14 -0.373370 1 Ne dyz 10 -0.318463 1 Ne dxx + Vector 14 Occ=0.000000D+00 E= 2.973185D+00 - MO Center= -9.3D-18, 4.1D-17, 5.2D-17, r^2= 4.1D-01 + MO Center= 5.0D-17, -1.1D-16, -7.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.476556 1 Ne dyz 13 0.442337 1 Ne dyy - 11 -0.388827 1 Ne dxy 15 -0.335613 1 Ne dzz - 12 0.170937 1 Ne dxz - + 12 1.132881 1 Ne dxz 11 1.040761 1 Ne dxy + 14 -0.602018 1 Ne dyz 10 0.297943 1 Ne dxx + 15 -0.183105 1 Ne dzz + Vector 15 Occ=0.000000D+00 E= 5.327697D+00 - MO Center= -4.8D-18, -8.5D-18, 3.3D-17, r^2= 5.5D-01 + MO Center= 2.0D-17, -1.6D-17, -6.5D-18, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.628011 1 Ne s 10 -1.411134 1 Ne dxx 13 -1.411134 1 Ne dyy 15 -1.411134 1 Ne dzz 1 -0.436686 1 Ne s 2 0.408662 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.284785D+01 + MO Center= 2.3D-18, -3.5D-18, -2.3D-18, r^2= 9.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001465 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.990793D+00 + MO Center= -4.3D-18, 1.1D-16, -3.3D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.585743 1 Ne s 3 0.478962 1 Ne s + 1 -0.255880 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-8.843022D-01 + MO Center= 2.1D-17, -6.9D-17, 8.8D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.760799 1 Ne py 8 0.303118 1 Ne py + 4 -0.238261 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-8.843022D-01 + MO Center= -1.2D-17, -4.7D-17, -2.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.769351 1 Ne px 7 0.306525 1 Ne px + 5 0.249276 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-8.843022D-01 + MO Center= 3.7D-17, -5.8D-18, 7.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.795998 1 Ne pz 9 0.317142 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 1.097487D+00 + MO Center= 9.0D-17, 5.6D-17, -3.6D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.045440 1 Ne px 4 -0.757704 1 Ne px + 9 -0.259302 1 Ne pz 6 0.187935 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.097487D+00 + MO Center= 1.7D-17, 6.7D-17, -1.9D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.074534 1 Ne py 5 -0.778790 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 1.097487D+00 + MO Center= -1.6D-16, 1.0D-16, -2.7D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.044811 1 Ne pz 6 -0.757247 1 Ne pz + 7 0.255671 1 Ne px 4 -0.185303 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.331102D+00 + MO Center= 4.3D-17, -3.6D-17, 3.3D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.653236 1 Ne s 2 -1.467216 1 Ne s + 10 -0.559490 1 Ne dxx 13 -0.559490 1 Ne dyy + 15 -0.559490 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.973185D+00 + MO Center= 4.4D-17, -8.3D-17, 2.9D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.403557 1 Ne dxz 14 -0.612753 1 Ne dyz + 15 0.423157 1 Ne dzz 13 -0.316428 1 Ne dyy + 11 -0.270929 1 Ne dxy + + Vector 11 Occ=0.000000D+00 E= 2.973185D+00 + MO Center= -4.0D-17, 3.6D-17, -2.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.953316 1 Ne dxx 15 -0.614583 1 Ne dzz + 13 -0.338733 1 Ne dyy 11 -0.320561 1 Ne dxy + 14 -0.235476 1 Ne dyz 12 0.198152 1 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.973185D+00 + MO Center= -3.9D-17, -9.1D-17, 1.0D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.520740 1 Ne dyz 12 0.789105 1 Ne dxz + 11 0.163552 1 Ne dxy + + Vector 13 Occ=0.000000D+00 E= 2.973185D+00 + MO Center= -7.0D-18, -1.7D-16, 4.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.858350 1 Ne dyy 11 -0.625396 1 Ne dxy + 15 -0.593519 1 Ne dzz 12 0.464560 1 Ne dxz + 14 -0.273375 1 Ne dyz 10 -0.264831 1 Ne dxx + + Vector 14 Occ=0.000000D+00 E= 2.973185D+00 + MO Center= -2.1D-17, -2.2D-16, -7.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.551119 1 Ne dxy 14 -0.426263 1 Ne dyz + 12 0.390207 1 Ne dxz 15 -0.280797 1 Ne dzz + 13 0.217093 1 Ne dyy + + Vector 15 Occ=0.000000D+00 E= 5.327697D+00 + MO Center= -4.9D-18, 1.1D-17, 5.1D-18, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.628011 1 Ne s 10 -1.411134 1 Ne dxx + 13 -1.411134 1 Ne dyy 15 -1.411134 1 Ne dzz + 1 -0.436686 1 Ne s 2 0.408662 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 6 8 9 11 + overlap 1.000 1.000 0.832 0.872 0.903 0.785 0.730 0.938 1.000 0.624 + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 0.575 0.853 0.643 0.801 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 2.50E-4 1.00E-3 2.18E-4 2.19E-4 2.20E-4 4.40E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.89E-2 1.89E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 4.90E-2 5.15E-2 5.40E-2 5.60E-2 5.60E-2 5.60E-2 1.12E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 1.00E-2 1.12E-2 1.20E-2 9.68E-3 9.88E-3 1.02E-2 2.04E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.10E-2 1.30E-2 1.50E-2 1.23E-2 1.27E-2 1.39E-2 2.78E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 5.00E-3 6.00E-3 7.00E-3 5.88E-3 6.17E-3 6.64E-3 1.33E-4 0.0 0.0 0.0 +dft:excf 30 42 50 4.00E-3 5.75E-3 7.00E-3 6.42E-3 6.61E-3 7.05E-3 1.41E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 7.50E-4 1.00E-3 5.19E-4 5.22E-4 5.24E-4 4.76E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 9.99E-4 1.00E-3 1.00E-3 4.32E-5 4.46E-5 4.82E-5 9.63E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 8.97E-4 8.98E-4 9.01E-4 9.01E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.14E-3 3.15E-3 3.15E-3 6.29E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.00E-2 5.27E-2 5.50E-2 5.65E-2 5.65E-2 5.65E-2 1.13E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.00E-3 1.00E-3 1.86E-3 1.92E-3 1.94E-3 2.55E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 5.50E-3 8.00E-3 7.93E-3 7.96E-3 7.98E-3 7.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.90E-2 8.25E-2 8.90E-2 9.12E-2 9.12E-2 9.12E-2 9.12E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.60E-2 8.95E-2 9.60E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -14164,12 +20941,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + TPSS03 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -14181,7 +20958,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14196,7 +20973,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14205,18 +20982,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 TPSS Correlation (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -14225,159 +20996,414 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 4.3 + Time prior to 1st pass: 4.3 - Time after variat. SCF: 21.3 - Time prior to 1st pass: 21.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.8577281637 -1.29D+02 2.66D-03 3.28D-03 21.4 - d= 0,ls=0.0,diis 2 -128.8579467446 -2.19D-04 6.06D-04 6.20D-04 21.5 - d= 0,ls=0.0,diis 3 -128.8579840471 -3.73D-05 8.33D-05 4.78D-06 21.6 - d= 0,ls=0.0,diis 4 -128.8579844404 -3.93D-07 2.17D-06 3.54D-09 21.7 + d= 0,ls=0.0,diis 1 -128.8577281636 -1.29D+02 1.33D-03 8.20D-04 4.3 + 1.33D-03 8.20D-04 + d= 0,ls=0.0,diis 2 -128.8579467445 -2.19D-04 3.03D-04 1.55D-04 4.4 + 3.03D-04 1.55D-04 + d= 0,ls=0.0,diis 3 -128.8579840470 -3.73D-05 4.16D-05 1.20D-06 4.4 + 4.16D-05 1.20D-06 + d= 0,ls=0.0,diis 4 -128.8579844402 -3.93D-07 1.08D-06 8.86D-10 4.4 + 1.08D-06 8.86D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.857984440351 - One electron energy = -182.676284386672 - Coulomb energy = 66.256531892888 - Exchange-Corr. energy = -12.438231946567 + Total DFT energy = -128.857984440236 + One electron energy = -182.676284388643 + Coulomb energy = 66.256531895383 + Exchange-Corr. energy = -12.438231946977 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999405552 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.275037D+01 - MO Center= 1.1D-18, -4.2D-15, -1.5D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.275037D+01 + MO Center= 2.4D-18, 9.4D-18, -8.0D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000340 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.975736D+00 - MO Center= 2.4D-17, 2.0D-12, 4.0D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.975736D+00 + MO Center= -1.1D-15, -6.0D-16, 8.0D-16, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.580637 1 Ne s 3 0.485569 1 Ne s 1 -0.256922 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-8.921532D-01 - MO Center= -5.5D-17, -4.2D-12, -3.8D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-8.921532D-01 + MO Center= -8.9D-17, 3.0D-16, -3.3D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.809285 1 Ne py 8 0.323607 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-8.921532D-01 - MO Center= 5.1D-17, -8.6D-14, 7.5D-17, r^2= 3.5D-01 + 5 0.743732 1 Ne py 6 -0.314009 1 Ne pz + 8 0.297395 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-8.921532D-01 + MO Center= 1.7D-16, -4.4D-16, -9.0D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.778725 1 Ne pz 9 0.311387 1 Ne pz - 4 0.220296 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-8.921532D-01 - MO Center= -6.2D-17, -8.6D-14, 2.7D-17, r^2= 3.5D-01 + 6 0.648399 1 Ne pz 4 -0.378145 1 Ne px + 5 0.302534 1 Ne py 9 0.259274 1 Ne pz + 7 -0.151208 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-8.921532D-01 + MO Center= 4.8D-16, -4.0D-16, 6.1D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.778725 1 Ne px 7 0.311387 1 Ne px - 6 -0.220296 1 Ne pz - + 4 0.713264 1 Ne px 6 0.368672 1 Ne pz + 7 0.285212 1 Ne px + Vector 6 Occ=0.000000D+00 E= 1.058097D+00 - MO Center= 2.5D-17, 1.3D-11, 1.3D-16, r^2= 1.1D+00 + MO Center= 4.0D-17, -4.3D-16, -6.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.077947 1 Ne py 5 -0.782144 1 Ne py - + 8 1.064620 1 Ne py 5 -0.772474 1 Ne py + 9 0.163143 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 1.058097D+00 - MO Center= 7.2D-17, 2.5D-14, 3.6D-17, r^2= 1.1D+00 + MO Center= -1.0D-15, 1.1D-16, -2.9D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.058563 1 Ne pz 6 -0.768079 1 Ne pz - 7 0.203503 1 Ne px - + 9 0.986078 1 Ne pz 6 -0.715485 1 Ne pz + 7 0.414330 1 Ne px 4 -0.300632 1 Ne px + Vector 8 Occ=0.000000D+00 E= 1.058097D+00 - MO Center= 2.4D-16, 2.5D-14, -1.0D-16, r^2= 1.1D+00 + MO Center= 1.1D-14, 1.1D-15, -4.6D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.058563 1 Ne px 4 -0.768079 1 Ne px - 9 -0.203503 1 Ne pz - + 7 0.994164 1 Ne px 4 -0.721352 1 Ne px + 9 -0.403736 1 Ne pz 6 0.292946 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.309878D+00 - MO Center= -2.8D-16, -1.1D-11, -2.3D-16, r^2= 9.4D-01 + MO Center= -1.0D-14, -5.1D-16, 7.5D-15, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.678318 1 Ne s 2 -1.464868 1 Ne s 10 -0.573890 1 Ne dxx 13 -0.573890 1 Ne dyy 15 -0.573890 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.981778D+00 - MO Center= -1.9D-16, 3.6D-20, 1.5D-16, r^2= 4.1D-01 + MO Center= -1.9D-17, 5.8D-16, -1.3D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.804685 1 Ne dxx 15 -0.804839 1 Ne dzz - 12 -0.639870 1 Ne dxz - + 14 1.432732 1 Ne dyz 13 -0.535820 1 Ne dyy + 10 0.278886 1 Ne dxx 11 0.256641 1 Ne dxy + 15 0.256935 1 Ne dzz + Vector 11 Occ=0.000000D+00 E= 2.981778D+00 - MO Center= -1.4D-16, -2.3D-21, 1.4D-16, r^2= 4.1D-01 + MO Center= 4.9D-16, 5.9D-16, 2.7D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.609524 1 Ne dxz 10 0.319892 1 Ne dxx - 15 -0.319978 1 Ne dzz - + 11 0.945079 1 Ne dxy 10 -0.648586 1 Ne dxx + 12 0.614794 1 Ne dxz 13 0.547747 1 Ne dyy + 14 0.516850 1 Ne dyz + Vector 12 Occ=0.000000D+00 E= 2.981778D+00 - MO Center= -9.3D-17, 6.1D-14, -2.2D-16, r^2= 4.1D-01 + MO Center= 4.7D-17, -1.2D-16, -8.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.595369 1 Ne dyz 11 0.674388 1 Ne dxy - + 12 1.275324 1 Ne dxz 11 0.577649 1 Ne dxy + 14 -0.479055 1 Ne dyz 10 0.460159 1 Ne dxx + 13 -0.439326 1 Ne dyy + Vector 13 Occ=0.000000D+00 E= 2.981778D+00 - MO Center= -1.6D-16, 6.1D-14, 6.8D-17, r^2= 4.1D-01 + MO Center= -5.7D-17, 2.6D-17, 2.5D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.595369 1 Ne dxy 14 -0.674388 1 Ne dyz - + 15 0.792511 1 Ne dzz 14 -0.652119 1 Ne dyz + 11 0.605629 1 Ne dxy 12 -0.558193 1 Ne dxz + 13 -0.451380 1 Ne dyy 10 -0.341131 1 Ne dxx + Vector 14 Occ=0.000000D+00 E= 2.981778D+00 - MO Center= -7.1D-18, 8.1D-14, -4.1D-17, r^2= 4.1D-01 + MO Center= 3.2D-16, 3.4D-16, -2.2D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.000000 1 Ne dyy 10 -0.500152 1 Ne dxx - 15 -0.499848 1 Ne dzz - + 11 1.157798 1 Ne dxy 12 -0.815091 1 Ne dxz + 15 -0.543423 1 Ne dzz 10 0.416463 1 Ne dxx + 14 -0.159349 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 5.314752D+00 - MO Center= 1.6D-18, 1.5D-13, 1.1D-17, r^2= 5.4D-01 + MO Center= -3.9D-16, -2.1D-16, 2.8D-18, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.601239 1 Ne s 10 -1.405358 1 Ne dxx 13 -1.405358 1 Ne dyy 15 -1.405358 1 Ne dzz 1 -0.438616 1 Ne s 2 0.424071 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.275037D+01 + MO Center= 4.7D-18, 2.1D-18, 1.2D-17, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000340 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.975736D+00 + MO Center= 6.9D-16, 7.1D-16, -2.9D-16, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.580637 1 Ne s 3 0.485569 1 Ne s + 1 -0.256922 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-8.921532D-01 + MO Center= -3.9D-16, -4.1D-16, 4.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.579499 1 Ne pz 4 -0.420152 1 Ne px + 5 -0.377617 1 Ne py 9 0.231723 1 Ne pz + 7 -0.168006 1 Ne px 8 -0.150997 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-8.921532D-01 + MO Center= -7.2D-16, -3.2D-16, -4.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.622660 1 Ne px 6 0.509275 1 Ne pz + 7 0.248982 1 Ne px 9 0.203643 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-8.921532D-01 + MO Center= 2.3D-16, -6.2D-16, -4.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.710261 1 Ne py 4 -0.301180 1 Ne px + 8 0.284011 1 Ne py 6 0.244462 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 1.058097D+00 + MO Center= -2.4D-16, 2.9D-15, 2.1D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.837740 1 Ne py 9 0.666769 1 Ne pz + 5 -0.607853 1 Ne py 6 -0.483799 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.058097D+00 + MO Center= -1.1D-15, 4.6D-15, -6.3D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.846760 1 Ne pz 8 -0.655624 1 Ne py + 6 -0.614397 1 Ne pz 5 0.475712 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 1.058097D+00 + MO Center= -1.1D-15, -2.6D-16, -2.2D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.063609 1 Ne px 4 -0.771740 1 Ne px + 8 0.174123 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.309878D+00 + MO Center= 2.5D-15, -6.9D-15, 4.8D-15, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.678318 1 Ne s 2 -1.464868 1 Ne s + 10 -0.573890 1 Ne dxx 13 -0.573890 1 Ne dyy + 15 -0.573890 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.981778D+00 + MO Center= 2.7D-17, -2.6D-16, 4.1D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.980256 1 Ne dyz 12 0.781732 1 Ne dxz + 11 -0.630868 1 Ne dxy 15 -0.570899 1 Ne dzz + 10 0.399711 1 Ne dxx 13 0.171188 1 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.981778D+00 + MO Center= 5.3D-17, -1.8D-16, 1.0D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.141177 1 Ne dyz 11 0.634945 1 Ne dxy + 13 -0.584996 1 Ne dyy 15 0.546707 1 Ne dzz + + Vector 12 Occ=0.000000D+00 E= 2.981778D+00 + MO Center= 3.5D-16, 3.4D-16, 7.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.324235 1 Ne dxy 15 -0.591476 1 Ne dzz + 10 0.474307 1 Ne dxx 12 -0.256368 1 Ne dxz + + Vector 13 Occ=0.000000D+00 E= 2.981778D+00 + MO Center= -3.3D-16, 2.9D-16, 5.4D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.511435 1 Ne dxz 14 -0.653152 1 Ne dyz + 11 0.454840 1 Ne dxy 15 0.159020 1 Ne dzz + + Vector 14 Occ=0.000000D+00 E= 2.981778D+00 + MO Center= 5.4D-17, 7.5D-18, 2.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.782426 1 Ne dxx 13 -0.774984 1 Ne dyy + 14 -0.553721 1 Ne dyz 11 -0.488234 1 Ne dxy + 12 -0.171251 1 Ne dxz + + Vector 15 Occ=0.000000D+00 E= 5.314752D+00 + MO Center= -1.7D-17, -1.7D-16, -3.9D-16, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.601239 1 Ne s 10 -1.405358 1 Ne dxx + 13 -1.405358 1 Ne dyy 15 -1.405358 1 Ne dzz + 1 -0.438616 1 Ne s 2 0.424071 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 8 9 11 + overlap 1.000 1.000 0.743 0.744 0.979 0.866 0.838 0.932 1.000 0.905 + alpha 11 12 13 14 15 + beta 14 13 10 12 15 + overlap 0.906 0.855 0.930 0.940 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.70E-4 1.72E-4 1.73E-4 4.32E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.75E-2 1.90E-2 1.90E-2 1.90E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 4 4 4 7.00E-2 7.10E-2 7.20E-2 7.33E-2 7.33E-2 7.33E-2 1.83E-2 0.0 0.0 0.0 +dft:xcrho 24 34 40 1.50E-2 1.67E-2 1.90E-2 1.75E-2 1.80E-2 1.88E-2 4.69E-4 0.0 0.0 0.0 +dft:tabcd 24 34 40 1.00E-2 1.10E-2 1.30E-2 1.16E-2 1.21E-2 1.27E-2 3.17E-4 0.0 0.0 0.0 +dft:ebf 24 34 40 5.00E-3 5.75E-3 8.00E-3 4.76E-3 4.96E-3 5.17E-3 1.29E-4 0.0 0.0 0.0 +dft:excf 24 34 40 2.10E-2 2.22E-2 2.30E-2 2.08E-2 2.14E-2 2.23E-2 5.56E-4 0.0 0.0 0.0 +dft:diag 9 9 9 9.99E-4 1.50E-3 2.00E-3 4.30E-4 4.32E-4 4.38E-4 4.87E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.77E-5 2.87E-5 2.96E-5 7.39E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 7.50E-4 1.00E-3 7.33E-4 7.34E-4 7.35E-4 9.19E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.50E-3 3.00E-3 2.58E-3 2.58E-3 2.58E-3 6.45E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 7.00E-2 7.10E-2 7.20E-2 7.37E-2 7.37E-2 7.37E-2 1.84E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 0.0 0.0 1.49E-3 1.55E-3 1.57E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.50E-3 8.00E-3 7.98E-3 8.01E-3 8.02E-3 8.02E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.50E-2 0.10 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 9.80E-2 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm05 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F T F F F 1.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -14395,12 +21421,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M05 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -14412,7 +21438,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14427,7 +21453,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14436,18 +21462,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M05 Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -14456,162 +21476,412 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 4.4 + Time prior to 1st pass: 4.4 - Time after variat. SCF: 21.8 - Time prior to 1st pass: 21.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.8777931401 -1.29D+02 2.53D-03 5.23D-03 21.9 - d= 0,ls=0.0,diis 2 -128.8780327305 -2.40D-04 7.32D-04 7.70D-04 21.9 - d= 0,ls=0.0,diis 3 -128.8780872040 -5.45D-05 7.70D-05 5.72D-06 22.0 - d= 0,ls=0.0,diis 4 -128.8780875662 -3.62D-07 7.16D-06 2.99D-08 22.1 + d= 0,ls=0.0,diis 1 -128.8777931399 -1.29D+02 1.26D-03 1.31D-03 4.4 + 1.26D-03 1.31D-03 + d= 0,ls=0.0,diis 2 -128.8780327303 -2.40D-04 3.66D-04 1.93D-04 4.5 + 3.66D-04 1.93D-04 + d= 0,ls=0.0,diis 3 -128.8780872039 -5.45D-05 3.85D-05 1.43D-06 4.5 + 3.85D-05 1.43D-06 + d= 0,ls=0.0,diis 4 -128.8780875661 -3.62D-07 3.58D-06 7.48D-09 4.5 + 3.58D-06 7.48D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.878087566249 - One electron energy = -182.696070701161 - Coulomb energy = 66.280585677111 - Exchange-Corr. energy = -12.462602542199 + Total DFT energy = -128.878087566133 + One electron energy = -182.696070701096 + Coulomb energy = 66.280585677225 + Exchange-Corr. energy = -12.462602542261 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999405031 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.276626D+01 - MO Center= 2.8D-18, -5.3D-18, 2.7D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.276626D+01 + MO Center= -8.0D-19, -5.6D-18, -2.6D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000508 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.984778D+00 - MO Center= 4.1D-17, 6.3D-17, -6.0D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.984778D+00 + MO Center= -1.6D-17, -3.2D-18, 6.1D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.583202 1 Ne s 3 0.487501 1 Ne s 1 -0.257559 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-8.920571D-01 - MO Center= -2.8D-17, 7.2D-18, 1.6D-16, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-8.920571D-01 + MO Center= 2.2D-17, 2.2D-17, -4.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.750678 1 Ne pz 9 0.300344 1 Ne pz - 5 -0.262652 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-8.920571D-01 - MO Center= -9.8D-17, 3.7D-17, 7.3D-18, r^2= 3.5D-01 + 6 0.761299 1 Ne pz 9 0.304594 1 Ne pz + 5 -0.238259 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-8.920571D-01 + MO Center= -7.0D-17, 1.7D-17, -6.0D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.789962 1 Ne px 7 0.316062 1 Ne px - 6 -0.170826 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-8.920571D-01 - MO Center= -9.8D-17, -9.1D-17, -9.1D-19, r^2= 3.5D-01 + 5 0.763382 1 Ne py 8 0.305427 1 Ne py + 6 0.254235 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-8.920571D-01 + MO Center= 5.7D-18, 1.6D-18, 3.9D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.764353 1 Ne py 8 0.305816 1 Ne py - 6 0.249149 1 Ne pz - + 4 0.793069 1 Ne px 7 0.317305 1 Ne px + Vector 6 Occ=0.000000D+00 E= 1.059118D+00 - MO Center= 3.0D-17, 6.6D-18, 2.8D-17, r^2= 1.1D+00 + MO Center= 7.0D-17, -6.0D-17, 1.5D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.069909 1 Ne pz 6 -0.776450 1 Ne pz - + 8 0.968980 1 Ne py 5 -0.703204 1 Ne py + 7 -0.407736 1 Ne px 4 0.295900 1 Ne px + 9 -0.238130 1 Ne pz 6 0.172815 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 1.059118D+00 - MO Center= 1.5D-16, -1.8D-16, -5.4D-17, r^2= 1.1D+00 + MO Center= -1.1D-16, -8.8D-19, 1.5D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.860191 1 Ne py 7 -0.636262 1 Ne px - 5 -0.624254 1 Ne py 4 0.461745 1 Ne px - + 7 0.987708 1 Ne px 4 -0.716795 1 Ne px + 8 0.428460 1 Ne py 5 -0.310940 1 Ne py + Vector 8 Occ=0.000000D+00 E= 1.059118D+00 - MO Center= 6.8D-16, 4.8D-16, -3.5D-17, r^2= 1.1D+00 + MO Center= -5.7D-17, 4.7D-17, 8.0D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.867101 1 Ne px 8 0.640281 1 Ne py - 4 -0.629269 1 Ne px 5 -0.464662 1 Ne py - + 9 1.049971 1 Ne pz 6 -0.761980 1 Ne pz + 8 0.198435 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.299964D+00 - MO Center= -9.3D-16, -4.1D-16, -2.2D-17, r^2= 9.5D-01 + MO Center= 9.6D-17, 1.9D-16, -1.4D-16, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.684493 1 Ne s 2 -1.463265 1 Ne s 10 -0.576903 1 Ne dxx 13 -0.576903 1 Ne dyy 15 -0.576903 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 3.005601D+00 - MO Center= 1.8D-17, -4.2D-17, 1.1D-16, r^2= 4.1D-01 + MO Center= -3.1D-19, -1.3D-17, -1.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.914990 1 Ne dzz 13 -0.730682 1 Ne dyy - 12 -0.396906 1 Ne dxz 10 -0.184308 1 Ne dxx - 11 0.177362 1 Ne dxy - + 14 1.628007 1 Ne dyz 15 0.309100 1 Ne dzz + 12 -0.232653 1 Ne dxz 10 -0.180141 1 Ne dxx + Vector 11 Occ=0.000000D+00 E= 3.005601D+00 - MO Center= -4.0D-17, -8.2D-18, 4.6D-17, r^2= 4.1D-01 + MO Center= -1.9D-17, -2.6D-17, 1.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.975198 1 Ne dxx 13 -0.647525 1 Ne dyy - 15 -0.327673 1 Ne dzz 11 0.156002 1 Ne dxy - + 11 0.870717 1 Ne dxy 10 0.784719 1 Ne dxx + 12 -0.580850 1 Ne dxz 15 -0.472001 1 Ne dzz + 13 -0.312717 1 Ne dyy 14 0.178169 1 Ne dyz + Vector 12 Occ=0.000000D+00 E= 3.005601D+00 - MO Center= -2.5D-16, 2.2D-16, -2.3D-17, r^2= 4.1D-01 + MO Center= 8.4D-17, 3.5D-17, -6.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.704070 1 Ne dxy 14 0.211392 1 Ne dyz - + 12 1.171988 1 Ne dxz 11 -0.748049 1 Ne dxy + 10 0.513336 1 Ne dxx 14 0.448080 1 Ne dyz + 15 -0.394099 1 Ne dzz + Vector 13 Occ=0.000000D+00 E= 3.005601D+00 - MO Center= -2.3D-17, -2.5D-17, 1.3D-17, r^2= 4.1D-01 + MO Center= 2.6D-17, -3.3D-17, -4.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.230393 1 Ne dxz 14 1.172564 1 Ne dyz - 13 -0.159031 1 Ne dyy - + 11 1.195603 1 Ne dxy 12 0.902088 1 Ne dxz + 13 0.491303 1 Ne dyy 10 -0.279839 1 Ne dxx + 15 -0.211464 1 Ne dzz 14 0.167209 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 3.005601D+00 - MO Center= -5.6D-17, 5.6D-17, 5.0D-17, r^2= 4.1D-01 + MO Center= 1.5D-17, -1.5D-17, 6.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -1.248979 1 Ne dyz 12 1.151239 1 Ne dxz - 15 0.177405 1 Ne dzz - + 13 0.793714 1 Ne dyy 15 -0.694004 1 Ne dzz + 12 -0.648973 1 Ne dxz 11 -0.496580 1 Ne dxy + 14 0.298520 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 5.347209D+00 - MO Center= 8.0D-19, -1.0D-17, 2.3D-17, r^2= 5.4D-01 + MO Center= -2.5D-18, 1.1D-17, -4.1D-18, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.594501 1 Ne s 10 -1.404141 1 Ne dxx 13 -1.404141 1 Ne dyy 15 -1.404141 1 Ne dzz 1 -0.437838 1 Ne s 2 0.426084 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.276626D+01 + MO Center= 1.0D-17, 1.7D-18, -4.9D-20, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000508 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.984778D+00 + MO Center= -1.5D-17, 3.0D-18, -1.6D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.583202 1 Ne s 3 0.487501 1 Ne s + 1 -0.257559 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-8.920571D-01 + MO Center= 1.6D-17, 4.5D-17, -8.2D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.723003 1 Ne px 6 0.356643 1 Ne pz + 7 0.289271 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-8.920571D-01 + MO Center= -1.7D-17, -1.3D-17, -2.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.785694 1 Ne py 8 0.314354 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-8.920571D-01 + MO Center= -8.0D-18, -4.2D-18, 6.2D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.714151 1 Ne pz 4 -0.334889 1 Ne px + 9 0.285730 1 Ne pz 5 0.180589 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 1.059118D+00 + MO Center= 1.4D-17, 7.7D-17, 4.5D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.021365 1 Ne py 5 -0.741220 1 Ne py + 9 0.249095 1 Ne pz 7 -0.237996 1 Ne px + 6 -0.180772 1 Ne pz 4 0.172718 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 1.059118D+00 + MO Center= 3.7D-17, 1.4D-17, -2.6D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.001876 1 Ne px 4 -0.727077 1 Ne px + 9 0.371057 1 Ne pz 6 -0.269282 1 Ne pz + + Vector 8 Occ=0.000000D+00 E= 1.059118D+00 + MO Center= -2.8D-17, 3.1D-17, -1.8D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.980890 1 Ne pz 6 -0.711847 1 Ne pz + 7 -0.318557 1 Ne px 8 -0.313454 1 Ne py + 4 0.231182 1 Ne px 5 0.227478 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.299964D+00 + MO Center= 8.3D-18, -1.3D-16, 4.6D-18, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.684493 1 Ne s 2 -1.463265 1 Ne s + 10 -0.576903 1 Ne dxx 13 -0.576903 1 Ne dyy + 15 -0.576903 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 3.005601D+00 + MO Center= -8.6D-17, -5.4D-17, -2.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.149586 1 Ne dxz 10 0.670380 1 Ne dxx + 13 -0.465363 1 Ne dyy 11 -0.434194 1 Ne dxy + 14 0.271877 1 Ne dyz 15 -0.205018 1 Ne dzz + + Vector 11 Occ=0.000000D+00 E= 3.005601D+00 + MO Center= -3.6D-17, 1.8D-17, -1.2D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.381285 1 Ne dyz 11 0.931362 1 Ne dxy + 12 -0.328250 1 Ne dxz 10 0.189968 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 3.005601D+00 + MO Center= 1.2D-17, -2.7D-17, -1.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.382600 1 Ne dxy 14 -0.816172 1 Ne dyz + 12 0.595547 1 Ne dxz + + Vector 13 Occ=0.000000D+00 E= 3.005601D+00 + MO Center= 4.1D-18, -1.0D-17, -1.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965212 1 Ne dzz 13 -0.642995 1 Ne dyy + 10 -0.322217 1 Ne dxx 12 0.269657 1 Ne dxz + 11 0.169812 1 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 3.005601D+00 + MO Center= -8.2D-17, 2.3D-17, 8.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.069257 1 Ne dxz 10 -0.633828 1 Ne dxx + 14 0.592747 1 Ne dyz 13 0.589176 1 Ne dyy + + Vector 15 Occ=0.000000D+00 E= 5.347209D+00 + MO Center= 2.6D-18, 1.6D-17, -3.5D-18, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.594501 1 Ne s 10 -1.404141 1 Ne dxx + 13 -1.404141 1 Ne dyy 15 -1.404141 1 Ne dzz + 1 -0.437838 1 Ne s 2 0.426084 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.4s wall: 0.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 11 + overlap 1.000 1.000 0.834 0.883 0.945 0.884 0.921 0.872 1.000 0.779 + alpha 11 12 13 14 15 + beta 14 10 12 13 15 + overlap 0.658 0.918 0.705 0.854 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.71E-4 1.73E-4 1.75E-4 4.37E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.85E-2 1.90E-2 1.89E-2 1.89E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 4 4 4 6.10E-2 6.12E-2 6.20E-2 6.16E-2 6.16E-2 6.16E-2 1.54E-2 0.0 0.0 0.0 +dft:xcrho 24 34 40 1.60E-2 1.82E-2 1.90E-2 1.74E-2 1.80E-2 1.86E-2 4.66E-4 0.0 0.0 0.0 +dft:tabcd 24 34 40 1.10E-2 1.27E-2 1.40E-2 1.17E-2 1.19E-2 1.24E-2 3.11E-4 0.0 0.0 0.0 +dft:ebf 24 34 40 4.00E-3 4.50E-3 6.00E-3 4.87E-3 4.97E-3 5.07E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 24 34 40 1.00E-2 1.07E-2 1.20E-2 1.03E-2 1.05E-2 1.10E-2 2.74E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 4.21E-4 4.23E-4 4.24E-4 4.71E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.91E-5 3.03E-5 3.12E-5 7.81E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 7.10E-4 7.11E-4 7.11E-4 8.89E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.00E-3 1.00E-3 2.55E-3 2.55E-3 2.55E-3 6.38E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 6.10E-2 6.12E-2 6.20E-2 6.20E-2 6.20E-2 6.20E-2 1.55E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 5.00E-4 1.00E-3 1.50E-3 1.55E-3 1.57E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 6.00E-3 8.00E-3 7.93E-3 7.97E-3 7.98E-3 7.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.30E-2 9.00E-2 9.30E-2 9.54E-2 9.54E-2 9.54E-2 9.54E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.90E-2 9.67E-2 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.43D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm05-2x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F T F F F 1.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -14629,12 +21899,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M05-2X Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -14646,7 +21916,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14661,7 +21931,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14670,18 +21940,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M05-2X Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -14690,170 +21954,414 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 4.5 + Time prior to 1st pass: 4.5 - Time after variat. SCF: 22.2 - Time prior to 1st pass: 22.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9394846118 -1.29D+02 2.24D-03 3.61D-03 22.3 - d= 0,ls=0.0,diis 2 -128.9397310027 -2.46D-04 6.91D-04 8.72D-04 22.4 - d= 0,ls=0.0,diis 3 -128.9397829329 -5.19D-05 9.55D-05 6.11D-06 22.5 - d= 0,ls=0.0,diis 4 -128.9397835456 -6.13D-07 1.09D-05 8.55D-08 22.6 - d= 0,ls=0.0,diis 5 -128.9397835515 -5.95D-09 1.35D-07 7.02D-12 22.6 + d= 0,ls=0.0,diis 1 -128.9394846137 -1.29D+02 1.12D-03 9.02D-04 4.5 + 1.12D-03 9.02D-04 + d= 0,ls=0.0,diis 2 -128.9397310045 -2.46D-04 3.45D-04 2.18D-04 4.6 + 3.45D-04 2.18D-04 + d= 0,ls=0.0,diis 3 -128.9397829339 -5.19D-05 4.78D-05 1.53D-06 4.6 + 4.78D-05 1.53D-06 + d= 0,ls=0.0,diis 4 -128.9397835466 -6.13D-07 5.47D-06 2.14D-08 4.6 + 5.47D-06 2.14D-08 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.939783551510 - One electron energy = -182.688684319919 - Coulomb energy = 66.269624419328 - Exchange-Corr. energy = -12.520723650919 + Total DFT energy = -128.939783546644 + One electron energy = -182.688903655497 + Coulomb energy = 66.269884357650 + Exchange-Corr. energy = -12.520764248797 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 9.999999409449 + Numeric. integr. density = 9.999999409440 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.277867D+01 - MO Center= 1.4D-19, 2.7D-18, 8.9D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.277867D+01 + MO Center= -2.4D-18, -5.5D-18, -6.4D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000164 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.968532D+00 - MO Center= -2.1D-17, -7.4D-17, -5.4D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.968531D+00 + MO Center= -2.3D-18, 3.1D-17, 3.1D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.575816 1 Ne s 3 0.498413 1 Ne s + 2 0.575817 1 Ne s 3 0.498412 1 Ne s 1 -0.257639 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-8.988099D-01 - MO Center= 5.6D-18, 1.2D-16, 6.3D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-8.988089D-01 + MO Center= 6.1D-17, -4.6D-17, -1.3D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.612715 1 Ne pz 4 0.403584 1 Ne px - 5 0.343382 1 Ne py 9 0.243951 1 Ne pz - 7 0.160686 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-8.988099D-01 - MO Center= 2.1D-17, 6.5D-17, -1.7D-17, r^2= 3.5D-01 + 4 0.671372 1 Ne px 5 -0.452931 1 Ne py + 7 0.267305 1 Ne px 8 -0.180333 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-8.988089D-01 + MO Center= -7.0D-17, -4.1D-17, 2.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.676797 1 Ne py 6 -0.436572 1 Ne pz - 8 0.269465 1 Ne py 9 -0.173820 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-8.988099D-01 - MO Center= 5.5D-19, 3.6D-17, 3.3D-18, r^2= 3.5D-01 + 5 0.655494 1 Ne py 4 0.437171 1 Ne px + 8 0.260983 1 Ne py 6 0.188201 1 Ne pz + 7 0.174059 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-8.988089D-01 + MO Center= 2.7D-17, 4.3D-18, -6.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.696972 1 Ne px 6 -0.300326 1 Ne pz - 5 -0.283278 1 Ne py 7 0.277497 1 Ne px - + 6 0.787697 1 Ne pz 9 0.313620 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 1.051449D+00 - MO Center= -2.0D-16, -6.0D-16, -2.0D-16, r^2= 1.1D+00 + MO Center= -1.6D-17, 2.2D-18, -4.0D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.005497 1 Ne py 5 -0.728599 1 Ne py - 9 0.283880 1 Ne pz 7 0.266562 1 Ne px - 6 -0.205704 1 Ne pz 4 -0.193155 1 Ne px - + 7 0.998471 1 Ne px 4 -0.723508 1 Ne px + 8 -0.378642 1 Ne py 5 0.274370 1 Ne py + Vector 7 Occ=0.000000D+00 E= 1.051449D+00 - MO Center= 7.2D-17, 4.8D-17, 2.3D-17, r^2= 1.1D+00 + MO Center= 7.9D-18, 8.9D-17, -2.1D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.034971 1 Ne pz 6 -0.749957 1 Ne pz - 8 -0.300764 1 Ne py 5 0.217938 1 Ne py - + 8 1.008819 1 Ne py 5 -0.731006 1 Ne py + 7 0.380467 1 Ne px 4 -0.275693 1 Ne px + Vector 8 Occ=0.000000D+00 E= 1.051449D+00 - MO Center= 5.0D-17, -4.1D-17, -2.8D-17, r^2= 1.1D+00 + MO Center= -4.5D-17, -6.9D-17, -2.7D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.044303 1 Ne px 4 -0.756719 1 Ne px - 8 -0.247355 1 Ne py 5 0.179237 1 Ne py - + 9 1.067763 1 Ne pz 6 -0.773718 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.309204D+00 - MO Center= 1.2D-16, 6.6D-16, 1.8D-16, r^2= 9.4D-01 + MO Center= -5.8D-17, -8.0D-17, -1.5D-18, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.666513 1 Ne s 2 -1.468585 1 Ne s 10 -0.568527 1 Ne dxx 13 -0.568527 1 Ne dyy 15 -0.568527 1 Ne dzz - - Vector 10 Occ=0.000000D+00 E= 2.984413D+00 - MO Center= 6.3D-17, 1.6D-16, -4.5D-18, r^2= 4.1D-01 + + Vector 10 Occ=0.000000D+00 E= 2.984414D+00 + MO Center= 1.4D-16, 5.7D-17, 2.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.938114 1 Ne dxx 13 -0.716428 1 Ne dyy - 14 0.305847 1 Ne dyz 15 -0.221686 1 Ne dzz - - Vector 11 Occ=0.000000D+00 E= 2.984413D+00 - MO Center= 7.2D-17, 1.3D-16, 1.2D-16, r^2= 4.1D-01 + 13 0.847937 1 Ne dyy 10 -0.769073 1 Ne dxx + 14 -0.539798 1 Ne dyz 12 -0.270266 1 Ne dxz + + Vector 11 Occ=0.000000D+00 E= 2.984414D+00 + MO Center= 1.7D-17, 2.4D-16, 2.9D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.349018 1 Ne dxy 12 0.854235 1 Ne dxz - 14 0.581325 1 Ne dyz 15 -0.179237 1 Ne dzz - 13 0.153094 1 Ne dyy - - Vector 12 Occ=0.000000D+00 E= 2.984413D+00 - MO Center= -9.6D-17, 2.4D-17, -1.2D-17, r^2= 4.1D-01 + 14 1.494281 1 Ne dyz 10 -0.418176 1 Ne dxx + 11 0.403969 1 Ne dxy 12 0.272591 1 Ne dxz + 15 0.244487 1 Ne dzz 13 0.173690 1 Ne dyy + + Vector 12 Occ=0.000000D+00 E= 2.984414D+00 + MO Center= -1.1D-16, -1.9D-16, 1.8D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.453461 1 Ne dxz 11 -0.672827 1 Ne dxy - 15 0.313481 1 Ne dzz 13 -0.308703 1 Ne dyy - 14 -0.218114 1 Ne dyz - - Vector 13 Occ=0.000000D+00 E= 2.984413D+00 - MO Center= -2.8D-17, 5.3D-17, -5.6D-17, r^2= 4.1D-01 + 11 1.149755 1 Ne dxy 12 -1.080977 1 Ne dxz + 15 -0.393525 1 Ne dzz 10 0.275540 1 Ne dxx + + Vector 13 Occ=0.000000D+00 E= 2.984414D+00 + MO Center= 1.5D-17, -6.0D-17, -4.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.051453 1 Ne dyz 15 0.769420 1 Ne dzz - 13 -0.427392 1 Ne dyy 10 -0.342028 1 Ne dxx - 12 -0.326311 1 Ne dxz - - Vector 14 Occ=0.000000D+00 E= 2.984413D+00 - MO Center= -6.7D-17, 2.0D-16, 3.3D-17, r^2= 4.1D-01 + 15 0.878755 1 Ne dzz 12 -0.688435 1 Ne dxz + 13 -0.486193 1 Ne dyy 10 -0.392561 1 Ne dxx + 14 -0.345679 1 Ne dyz 11 0.284897 1 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.984414D+00 + MO Center= 3.8D-17, 4.9D-17, 2.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.189703 1 Ne dyz 11 -0.849750 1 Ne dxy - 15 -0.477966 1 Ne dzz 13 0.430502 1 Ne dyy - 12 0.174528 1 Ne dxz - + 11 1.196457 1 Ne dxy 12 1.100090 1 Ne dxz + 14 -0.579744 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 5.311765D+00 - MO Center= 1.5D-17, -3.0D-18, 4.6D-19, r^2= 5.5D-01 + MO Center= -1.1D-17, 2.3D-19, 1.3D-18, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.610921 1 Ne s 10 -1.407569 1 Ne dxx 13 -1.407569 1 Ne dyy 15 -1.407569 1 Ne dzz 1 -0.438627 1 Ne s 2 0.417736 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.277867D+01 + MO Center= -1.9D-18, 3.1D-18, 6.1D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000164 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.968531D+00 + MO Center= 3.3D-17, -1.1D-16, -8.7D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.575817 1 Ne s 3 0.498412 1 Ne s + 1 -0.257639 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-8.988089D-01 + MO Center= -9.3D-17, 9.8D-17, 7.4D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.716544 1 Ne px 5 -0.373755 1 Ne py + 7 0.285290 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-8.988089D-01 + MO Center= -8.4D-18, -1.8D-17, 4.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.530294 1 Ne py 6 -0.523815 1 Ne pz + 4 0.317201 1 Ne px 8 0.211135 1 Ne py + 9 -0.208556 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-8.988089D-01 + MO Center= 3.2D-17, 2.6D-17, 7.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.615423 1 Ne pz 5 0.485084 1 Ne py + 9 0.245029 1 Ne pz 4 0.205328 1 Ne px + 8 0.193135 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 1.051449D+00 + MO Center= 2.4D-16, 1.1D-17, -5.3D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.009125 1 Ne px 4 -0.731228 1 Ne px + 9 -0.379058 1 Ne pz 6 0.274671 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.051449D+00 + MO Center= 4.2D-17, 4.2D-18, -3.8D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.033266 1 Ne py 5 -0.748721 1 Ne py + 9 -0.279076 1 Ne pz 6 0.202223 1 Ne pz + + Vector 8 Occ=0.000000D+00 E= 1.051449D+00 + MO Center= -1.5D-16, -1.2D-16, -2.9D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.970103 1 Ne pz 6 -0.702952 1 Ne pz + 7 0.356637 1 Ne px 8 0.307210 1 Ne py + 4 -0.258425 1 Ne px 5 -0.222609 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.309204D+00 + MO Center= -8.1D-17, 6.8D-17, 4.3D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.666513 1 Ne s 2 -1.468585 1 Ne s + 10 -0.568527 1 Ne dxx 13 -0.568527 1 Ne dyy + 15 -0.568527 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.984414D+00 + MO Center= -1.4D-16, 1.3D-16, 1.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.146475 1 Ne dxy 15 0.743501 1 Ne dzz + 10 -0.371490 1 Ne dxx 13 -0.372011 1 Ne dyy + 14 -0.162546 1 Ne dyz + + Vector 11 Occ=0.000000D+00 E= 2.984414D+00 + MO Center= -1.2D-17, 6.2D-17, -6.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.081024 1 Ne dyz 11 1.063412 1 Ne dxy + 15 -0.464958 1 Ne dzz 13 0.248069 1 Ne dyy + 12 -0.225861 1 Ne dxz 10 0.216889 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 2.984414D+00 + MO Center= 1.8D-16, -2.3D-17, 8.4D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.554533 1 Ne dxz 11 0.366977 1 Ne dxy + 10 0.329889 1 Ne dxx 14 -0.323048 1 Ne dyz + 15 -0.231868 1 Ne dzz + + Vector 13 Occ=0.000000D+00 E= 2.984414D+00 + MO Center= -1.1D-16, -9.3D-17, 5.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.960079 1 Ne dyz 13 -0.775301 1 Ne dyy + 11 -0.492647 1 Ne dxy 10 0.453932 1 Ne dxx + 15 0.321369 1 Ne dzz + + Vector 14 Occ=0.000000D+00 E= 2.984414D+00 + MO Center= -1.4D-16, 6.9D-17, 1.3D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.882528 1 Ne dyz 12 0.718973 1 Ne dxz + 10 -0.707158 1 Ne dxx 13 0.435167 1 Ne dyy + 11 -0.421163 1 Ne dxy 15 0.271991 1 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 5.311765D+00 + MO Center= -2.3D-18, -1.7D-17, 4.0D-18, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.610921 1 Ne s 10 -1.407569 1 Ne dxx + 13 -1.407569 1 Ne dyy 15 -1.407569 1 Ne dzz + 1 -0.438627 1 Ne s 2 0.417736 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 8 9 13 + overlap 1.000 1.000 0.993 0.798 0.805 0.907 0.857 0.925 1.000 0.864 + alpha 11 12 13 14 15 + beta 14 11 10 12 15 + overlap 0.740 0.721 0.775 0.754 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.68E-4 1.71E-4 1.72E-4 4.30E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 4 4 4 5.60E-2 5.90E-2 6.10E-2 6.13E-2 6.13E-2 6.13E-2 1.53E-2 0.0 0.0 0.0 +dft:xcrho 24 34 40 1.50E-2 1.70E-2 1.80E-2 1.75E-2 1.80E-2 1.87E-2 4.66E-4 0.0 0.0 0.0 +dft:tabcd 24 34 40 1.10E-2 1.20E-2 1.30E-2 1.17E-2 1.21E-2 1.24E-2 3.10E-4 0.0 0.0 0.0 +dft:ebf 24 34 40 4.00E-3 5.50E-3 7.00E-3 4.82E-3 4.96E-3 5.16E-3 1.29E-4 0.0 0.0 0.0 +dft:excf 24 34 40 9.00E-3 1.05E-2 1.30E-2 1.02E-2 1.05E-2 1.09E-2 2.73E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 4.23E-4 4.24E-4 4.24E-4 4.72E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.81E-5 2.99E-5 3.12E-5 7.81E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 7.50E-4 1.00E-3 7.11E-4 7.12E-4 7.14E-4 8.92E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.75E-3 3.00E-3 2.56E-3 2.56E-3 2.56E-3 6.41E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 5.60E-2 5.90E-2 6.10E-2 6.18E-2 6.18E-2 6.18E-2 1.54E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.75E-3 2.00E-3 1.51E-3 1.56E-3 1.58E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.75E-3 8.00E-3 8.00E-3 8.04E-3 8.05E-3 8.05E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.20E-2 8.95E-2 9.50E-2 9.52E-2 9.52E-2 9.52E-2 9.52E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.80E-2 9.70E-2 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 4.76D-05s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm06 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F T F F F 1.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -14871,12 +22379,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M06 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -14888,7 +22396,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14903,7 +22411,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14912,18 +22420,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06 Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -14932,170 +22434,418 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 4.6 + Time prior to 1st pass: 4.6 - Time after variat. SCF: 22.7 - Time prior to 1st pass: 22.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9493263542 -1.29D+02 2.07D-03 8.91D-03 22.8 - d= 0,ls=0.0,diis 2 -128.9495162965 -1.90D-04 6.27D-04 2.75D-04 22.9 - d= 0,ls=0.0,diis 3 -128.9495373743 -2.11D-05 1.77D-04 5.42D-05 23.1 - d= 0,ls=0.0,diis 4 -128.9495407337 -3.36D-06 2.00D-05 2.17D-07 23.2 - d= 0,ls=0.0,diis 5 -128.9495407511 -1.75D-08 3.15D-07 1.00D-10 23.3 + d= 0,ls=0.0,diis 1 -128.9493263541 -1.29D+02 1.04D-03 2.23D-03 4.6 + 1.04D-03 2.23D-03 + d= 0,ls=0.0,diis 2 -128.9495162963 -1.90D-04 3.14D-04 6.88D-05 4.7 + 3.14D-04 6.88D-05 + d= 0,ls=0.0,diis 3 -128.9495373741 -2.11D-05 8.84D-05 1.35D-05 4.7 + 8.84D-05 1.35D-05 + d= 0,ls=0.0,diis 4 -128.9495407336 -3.36D-06 9.98D-06 5.42D-08 4.7 + 9.98D-06 5.42D-08 + d= 0,ls=0.0,diis 5 -128.9495407510 -1.75D-08 1.58D-07 2.50D-11 4.7 + 1.58D-07 2.50D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.949540751140 - One electron energy = -182.631586968591 - Coulomb energy = 66.207784202324 - Exchange-Corr. energy = -12.525737984872 + Total DFT energy = -128.949540751024 + One electron energy = -182.631586968588 + Coulomb energy = 66.207784202510 + Exchange-Corr. energy = -12.525737984946 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999395797 - Total iterative time = 0.6s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.278644D+01 - MO Center= -3.3D-18, 3.0D-18, -2.7D-18, r^2= 9.4D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.278644D+01 + MO Center= 1.3D-18, 1.7D-19, -7.3D-19, r^2= 9.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000804 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.971038D+00 - MO Center= 7.6D-17, 4.9D-17, 3.5D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.971038D+00 + MO Center= 2.3D-17, -1.7D-17, 2.9D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.585152 1 Ne s 3 0.485084 1 Ne s 1 -0.257186 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-8.891436D-01 - MO Center= -6.7D-17, -5.4D-17, 5.1D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-8.891436D-01 + MO Center= 1.5D-17, 2.1D-17, 2.4D-19, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.568407 1 Ne pz 4 -0.450205 1 Ne px - 5 -0.355044 1 Ne py 9 0.229697 1 Ne pz - 7 -0.181931 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-8.891436D-01 - MO Center= -1.3D-17, 6.3D-17, 9.4D-17, r^2= 3.5D-01 + 6 0.543934 1 Ne pz 5 0.517672 1 Ne py + 4 0.296611 1 Ne px 9 0.219807 1 Ne pz + 8 0.209195 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-8.891436D-01 + MO Center= 6.1D-17, 1.6D-17, 3.9D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.599304 1 Ne py 4 -0.538463 1 Ne px - 8 0.242183 1 Ne py 7 -0.217597 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-8.891436D-01 - MO Center= -4.4D-17, -5.4D-17, -3.5D-17, r^2= 3.5D-01 + 6 0.596283 1 Ne pz 5 -0.485297 1 Ne py + 4 -0.246496 1 Ne px 9 0.240962 1 Ne pz + 8 -0.196112 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-8.891436D-01 + MO Center= 2.3D-17, 1.4D-17, 6.3D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.570982 1 Ne pz 5 0.408174 1 Ne py - 4 0.398999 1 Ne px 9 0.230738 1 Ne pz - 8 0.164946 1 Ne py 7 0.161238 1 Ne px - + 4 0.709287 1 Ne px 5 -0.385135 1 Ne py + 7 0.286628 1 Ne px 8 -0.155636 1 Ne py + Vector 6 Occ=0.000000D+00 E= 1.018970D+00 - MO Center= 7.3D-17, -5.8D-17, -5.9D-17, r^2= 1.1D+00 + MO Center= -3.9D-17, -6.0D-18, -1.9D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.746812 1 Ne pz 8 0.596068 1 Ne py - 6 -0.543658 1 Ne pz 7 -0.497214 1 Ne px - 5 -0.433920 1 Ne py 4 0.361958 1 Ne px - + 8 1.019979 1 Ne py 5 -0.742516 1 Ne py + 9 -0.306710 1 Ne pz 6 0.223276 1 Ne pz + 7 0.160679 1 Ne px + Vector 7 Occ=0.000000D+00 E= 1.018970D+00 - MO Center= 5.4D-16, 4.1D-16, 1.6D-17, r^2= 1.1D+00 + MO Center= -1.7D-16, 8.1D-18, 4.2D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.858068 1 Ne px 8 0.648939 1 Ne py - 4 -0.624649 1 Ne px 5 -0.472409 1 Ne py - + 7 1.065092 1 Ne px 4 -0.775357 1 Ne px + 8 -0.153100 1 Ne py + Vector 8 Occ=0.000000D+00 E= 1.018970D+00 - MO Center= -1.1D-16, 1.1D-16, -1.2D-16, r^2= 1.1D+00 + MO Center= 1.7D-17, 5.2D-17, 6.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.774386 1 Ne pz 8 -0.619539 1 Ne py - 6 -0.563731 1 Ne pz 5 0.451007 1 Ne py - 7 0.420409 1 Ne px 4 -0.306046 1 Ne px - + 9 1.031402 1 Ne pz 6 -0.750831 1 Ne pz + 8 0.310562 1 Ne py 5 -0.226080 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.262153D+00 - MO Center= -6.3D-16, -5.2D-16, 1.3D-16, r^2= 9.5D-01 + MO Center= 1.6D-16, 1.2D-18, -3.5D-17, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.704428 1 Ne s 2 -1.459319 1 Ne s 10 -0.587378 1 Ne dxx 13 -0.587378 1 Ne dyy 15 -0.587378 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.976247D+00 - MO Center= 1.5D-18, -2.7D-17, -1.2D-16, r^2= 4.1D-01 + MO Center= 4.8D-18, -8.6D-17, -3.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.880770 1 Ne dzz 10 0.820979 1 Ne dxx - 14 -0.232779 1 Ne dyz 12 0.183522 1 Ne dxz - + 14 1.521552 1 Ne dyz 12 0.447957 1 Ne dxz + 11 -0.359468 1 Ne dxy 10 -0.314870 1 Ne dxx + 13 0.277402 1 Ne dyy + Vector 11 Occ=0.000000D+00 E= 2.976247D+00 - MO Center= 2.4D-18, -6.2D-17, 2.1D-16, r^2= 4.1D-01 + MO Center= 8.2D-17, -4.8D-17, 1.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.460833 1 Ne dxz 13 -0.481127 1 Ne dyy - 14 0.375617 1 Ne dyz 15 0.264649 1 Ne dzz - 10 0.216478 1 Ne dxx 11 -0.167654 1 Ne dxy - + 11 0.939008 1 Ne dxy 12 -0.856099 1 Ne dxz + 14 0.805784 1 Ne dyz 13 -0.440015 1 Ne dyy + 10 0.417004 1 Ne dxx + Vector 12 Occ=0.000000D+00 E= 2.976247D+00 - MO Center= -5.8D-17, 1.4D-16, 4.5D-18, r^2= 4.1D-01 + MO Center= 3.1D-18, 1.1D-17, -5.6D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.707304 1 Ne dxy 14 -0.168264 1 Ne dyz - + 12 0.751376 1 Ne dxz 11 -0.706570 1 Ne dxy + 13 -0.693674 1 Ne dyy 10 0.689667 1 Ne dxx + 14 0.150039 1 Ne dyz + Vector 13 Occ=0.000000D+00 E= 2.976247D+00 - MO Center= 2.3D-17, -7.4D-17, -1.0D-17, r^2= 4.1D-01 + MO Center= 1.0D-16, -4.9D-17, -1.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.538081 1 Ne dyz 12 -0.594778 1 Ne dxz - 10 0.261889 1 Ne dxx 13 -0.232655 1 Ne dyy - 11 0.182783 1 Ne dxy - + 11 1.210587 1 Ne dxy 12 1.216133 1 Ne dxz + Vector 14 Occ=0.000000D+00 E= 2.976247D+00 - MO Center= -3.3D-17, -3.1D-17, 2.3D-17, r^2= 4.1D-01 + MO Center= 6.1D-17, 9.9D-17, -2.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.838168 1 Ne dyy 12 0.676206 1 Ne dxz - 14 0.640874 1 Ne dyz 10 -0.458810 1 Ne dxx - 15 -0.379357 1 Ne dzz - + 15 0.991394 1 Ne dzz 10 -0.495190 1 Ne dxx + 13 -0.496205 1 Ne dyy 11 -0.155841 1 Ne dxy + 12 -0.151274 1 Ne dxz + Vector 15 Occ=0.000000D+00 E= 5.275528D+00 - MO Center= -3.6D-18, -5.2D-18, 4.7D-17, r^2= 5.4D-01 + MO Center= 1.0D-17, -3.1D-18, -6.5D-18, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.574170 1 Ne s 10 -1.399788 1 Ne dxx 13 -1.399788 1 Ne dyy 15 -1.399788 1 Ne dzz 1 -0.437296 1 Ne s 2 0.436812 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.278644D+01 + MO Center= 6.6D-19, 5.0D-19, -2.4D-19, r^2= 9.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000804 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.971038D+00 + MO Center= -3.2D-18, -3.5D-17, -6.3D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.585152 1 Ne s 3 0.485084 1 Ne s + 1 -0.257186 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-8.891436D-01 + MO Center= -4.9D-18, 4.2D-17, 1.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.697693 1 Ne pz 4 0.303337 1 Ne px + 9 0.281942 1 Ne pz 5 0.270257 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-8.891436D-01 + MO Center= 1.9D-17, 6.7D-17, -6.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.752405 1 Ne py 8 0.304052 1 Ne py + 4 -0.216136 1 Ne px 6 -0.197480 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-8.891436D-01 + MO Center= -6.6D-17, -4.9D-17, 9.5D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.716309 1 Ne px 6 -0.355040 1 Ne pz + 7 0.289465 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 1.018970D+00 + MO Center= -1.5D-16, 1.6D-16, -1.8D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.646567 1 Ne px 9 0.637014 1 Ne pz + 8 -0.580010 1 Ne py 4 -0.470682 1 Ne px + 6 -0.463728 1 Ne pz 5 0.422231 1 Ne py + + Vector 7 Occ=0.000000D+00 E= 1.018970D+00 + MO Center= -1.2D-16, -3.2D-16, -1.4D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.899289 1 Ne py 5 -0.654657 1 Ne py + 7 0.511756 1 Ne px 4 -0.372544 1 Ne px + 9 0.299385 1 Ne pz 6 -0.217943 1 Ne pz + + Vector 8 Occ=0.000000D+00 E= 1.018970D+00 + MO Center= 4.3D-17, -1.8D-17, -1.3D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.815370 1 Ne pz 7 -0.693039 1 Ne px + 6 -0.593566 1 Ne pz 4 0.504513 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.262153D+00 + MO Center= 1.6D-16, 1.9D-16, 6.6D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.704428 1 Ne s 2 -1.459319 1 Ne s + 10 -0.587378 1 Ne dxx 13 -0.587378 1 Ne dyy + 15 -0.587378 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.976247D+00 + MO Center= 6.3D-17, 9.9D-17, -1.0D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.924176 1 Ne dyy 15 -0.751465 1 Ne dzz + 14 -0.211919 1 Ne dyz 12 -0.180724 1 Ne dxz + 10 -0.172711 1 Ne dxx 11 0.158649 1 Ne dxy + + Vector 11 Occ=0.000000D+00 E= 2.976247D+00 + MO Center= 1.1D-16, -1.3D-17, -3.0D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.645268 1 Ne dxz 10 0.268464 1 Ne dxx + 15 -0.262016 1 Ne dzz + + Vector 12 Occ=0.000000D+00 E= 2.976247D+00 + MO Center= 1.1D-16, -1.9D-16, -1.3D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.405102 1 Ne dxy 14 -0.851693 1 Ne dyz + 15 0.281289 1 Ne dzz 10 -0.254494 1 Ne dxx + + Vector 13 Occ=0.000000D+00 E= 2.976247D+00 + MO Center= -7.6D-17, 1.8D-16, 2.5D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.864150 1 Ne dxx 14 -0.745080 1 Ne dyz + 15 -0.491788 1 Ne dzz 12 -0.429540 1 Ne dxz + 13 -0.372362 1 Ne dyy + + Vector 14 Occ=0.000000D+00 E= 2.976247D+00 + MO Center= -8.9D-17, 7.5D-17, -1.8D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.293523 1 Ne dyz 11 0.992219 1 Ne dxy + 10 0.294237 1 Ne dxx 12 -0.254636 1 Ne dxz + 15 -0.213702 1 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 5.275528D+00 + MO Center= 1.3D-17, 3.8D-18, 5.2D-18, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.574170 1 Ne s 10 -1.399788 1 Ne dxx + 13 -1.399788 1 Ne dyy 15 -1.399788 1 Ne dzz + 1 -0.437296 1 Ne s 2 0.436812 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.6s wall: 0.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 5 7 6 8 9 13 + overlap 1.000 1.000 0.935 0.679 0.724 0.782 0.697 0.759 1.000 0.714 + alpha 11 12 13 14 15 + beta 14 10 12 10 15 + overlap 0.833 0.602 0.674 0.740 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.15E-4 2.17E-4 2.19E-4 4.38E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 9.10E-2 9.27E-2 9.50E-2 9.37E-2 9.37E-2 9.37E-2 1.87E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 1.80E-2 1.97E-2 2.10E-2 2.17E-2 2.24E-2 2.32E-2 4.65E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.30E-2 1.52E-2 1.90E-2 1.47E-2 1.49E-2 1.55E-2 3.11E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 9.00E-3 1.00E-2 1.10E-2 6.03E-3 6.15E-3 6.30E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 30 42 50 2.80E-2 3.02E-2 3.30E-2 2.90E-2 2.96E-2 3.09E-2 6.19E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 5.21E-4 5.22E-4 5.24E-4 4.76E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.74E-5 3.91E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.83E-4 8.85E-4 8.86E-4 8.86E-5 0.0 0.0 0.0 +dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 3.14E-3 3.14E-3 3.14E-3 6.28E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 9.20E-2 9.37E-2 9.60E-2 9.42E-2 9.42E-2 9.42E-2 1.88E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 1.92E-3 1.98E-3 2.00E-3 2.63E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 7.00E-3 8.00E-3 8.02E-3 8.06E-3 8.07E-3 8.07E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.13 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm06-L uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F T F F F 1.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -15113,12 +22863,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M06-L Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -15130,7 +22880,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15145,7 +22895,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15154,18 +22904,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-L Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -15174,168 +22918,420 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 4.8 + Time prior to 1st pass: 4.8 - Time after variat. SCF: 23.3 - Time prior to 1st pass: 23.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9312287926 -1.29D+02 1.60D-03 6.52D-03 23.5 - d= 0,ls=0.0,diis 2 -128.9313739775 -1.45D-04 5.24D-04 1.79D-04 23.6 - d= 0,ls=0.0,diis 3 -128.9313874356 -1.35D-05 1.36D-04 3.84D-05 23.7 - d= 0,ls=0.0,diis 4 -128.9313897308 -2.30D-06 8.86D-06 6.17D-08 23.8 - d= 0,ls=0.0,diis 5 -128.9313897356 -4.75D-09 8.73D-07 2.27D-10 23.9 + d= 0,ls=0.0,diis 1 -128.9312287932 -1.29D+02 8.00D-04 1.63D-03 4.8 + 8.00D-04 1.63D-03 + d= 0,ls=0.0,diis 2 -128.9313739781 -1.45D-04 2.62D-04 4.47D-05 4.8 + 2.62D-04 4.47D-05 + d= 0,ls=0.0,diis 3 -128.9313874354 -1.35D-05 6.78D-05 9.60D-06 4.8 + 6.78D-05 9.60D-06 + d= 0,ls=0.0,diis 4 -128.9313897307 -2.30D-06 4.43D-06 1.54D-08 4.8 + 4.43D-06 1.54D-08 + d= 0,ls=0.0,diis 5 -128.9313897355 -4.75D-09 4.37D-07 5.67D-11 4.9 + 4.37D-07 5.67D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.931389735602 - One electron energy = -182.613270960439 - Coulomb energy = 66.185842071374 - Exchange-Corr. energy = -12.503960846537 + Total DFT energy = -128.931389735485 + One electron energy = -182.613270960694 + Coulomb energy = 66.185842071857 + Exchange-Corr. energy = -12.503960846648 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999395233 - Total iterative time = 0.6s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.277761D+01 - MO Center= -2.2D-18, 7.6D-18, -4.3D-19, r^2= 9.4D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.277761D+01 + MO Center= 3.1D-18, 4.8D-18, 4.7D-19, r^2= 9.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000654 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.967590D+00 - MO Center= -3.3D-19, -8.5D-17, 1.5D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.967590D+00 + MO Center= -3.0D-18, -3.1D-17, -4.3D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.580701 1 Ne s 3 0.500644 1 Ne s 1 -0.258337 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-8.915129D-01 - MO Center= -3.9D-18, 1.3D-17, 8.0D-19, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-8.915129D-01 + MO Center= -2.2D-17, 3.9D-17, -2.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.715702 1 Ne pz 4 -0.311039 1 Ne px - 9 0.289373 1 Ne pz 5 -0.206628 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-8.915129D-01 - MO Center= 1.2D-17, 6.8D-17, 6.3D-17, r^2= 3.5D-01 + 4 0.592244 1 Ne px 5 -0.520603 1 Ne py + 7 0.239456 1 Ne px 8 -0.210491 1 Ne py + 6 0.172886 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-8.915129D-01 + MO Center= 6.9D-18, 3.6D-17, 4.8D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.740902 1 Ne px 7 0.299562 1 Ne px - 6 0.273955 1 Ne pz 5 -0.166380 1 Ne py - - Vector 5 Occ=2.000000D+00 E=-8.915129D-01 - MO Center= -1.1D-17, 3.2D-17, 2.6D-17, r^2= 3.5D-01 + 6 0.784131 1 Ne pz 9 0.317040 1 Ne pz + 5 0.177467 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-8.915129D-01 + MO Center= 5.4D-17, -3.7D-17, 6.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.762425 1 Ne py 8 0.308264 1 Ne py - 6 0.253750 1 Ne pz - + 5 0.590887 1 Ne py 4 0.543694 1 Ne px + 8 0.238908 1 Ne py 7 0.219827 1 Ne px + Vector 6 Occ=0.000000D+00 E= 1.033148D+00 - MO Center= 1.3D-16, -8.6D-17, -1.1D-16, r^2= 1.1D+00 + MO Center= 4.5D-17, -4.4D-17, -2.4D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.956467 1 Ne px 4 -0.696396 1 Ne px - 9 -0.400241 1 Ne pz 6 0.291412 1 Ne pz - 8 -0.291782 1 Ne py 5 0.212444 1 Ne py - + 8 0.890243 1 Ne py 5 -0.648179 1 Ne py + 7 -0.600790 1 Ne px 4 0.437430 1 Ne px + Vector 7 Occ=0.000000D+00 E= 1.033148D+00 - MO Center= -2.8D-17, -2.5D-17, -4.4D-17, r^2= 1.1D+00 + MO Center= 5.0D-18, 1.6D-17, 6.3D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.750537 1 Ne py 9 0.603996 1 Ne pz - 5 -0.546460 1 Ne py 7 0.481707 1 Ne px - 6 -0.439764 1 Ne pz 4 -0.350727 1 Ne px - + 7 0.836697 1 Ne px 4 -0.609192 1 Ne px + 8 0.594615 1 Ne py 5 -0.432934 1 Ne py + 9 -0.326390 1 Ne pz 6 0.237642 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 1.033148D+00 - MO Center= 8.5D-17, -1.7D-16, 1.8D-16, r^2= 1.1D+00 + MO Center= -3.9D-17, -1.0D-16, -9.5D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.796966 1 Ne pz 8 -0.715343 1 Ne py - 6 -0.580265 1 Ne pz 5 0.520836 1 Ne py - + 9 1.023206 1 Ne pz 6 -0.744988 1 Ne pz + 7 0.314878 1 Ne px 4 -0.229260 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.275186D+00 - MO Center= -1.2D-16, 2.2D-16, -2.1D-16, r^2= 9.4D-01 + MO Center= -3.4D-17, 6.8D-17, 1.2D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.679317 1 Ne s 2 -1.465336 1 Ne s 10 -0.574779 1 Ne dxx 13 -0.574779 1 Ne dyy 15 -0.574779 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.996900D+00 - MO Center= -8.5D-17, 1.4D-16, 2.1D-16, r^2= 4.1D-01 + MO Center= -4.5D-18, 5.9D-17, -1.6D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.392457 1 Ne dxz 11 0.970888 1 Ne dxy - 10 0.181808 1 Ne dxx 13 -0.157957 1 Ne dyy - + 12 1.501450 1 Ne dxz 11 -0.558037 1 Ne dxy + 13 0.362841 1 Ne dyy 15 -0.263815 1 Ne dzz + Vector 11 Occ=0.000000D+00 E= 2.996900D+00 - MO Center= -6.7D-17, 1.6D-16, -9.5D-17, r^2= 4.1D-01 + MO Center= 1.4D-16, 5.8D-17, -3.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.343782 1 Ne dxy 12 -0.927985 1 Ne dxz - 14 0.574114 1 Ne dyz - + 15 0.895481 1 Ne dzz 10 -0.617297 1 Ne dxx + 14 -0.587025 1 Ne dyz 11 -0.298426 1 Ne dxy + 13 -0.278184 1 Ne dyy 12 0.213742 1 Ne dxz + Vector 12 Occ=0.000000D+00 E= 2.996900D+00 - MO Center= -7.4D-17, -4.3D-17, 1.7D-16, r^2= 4.1D-01 + MO Center= 4.3D-17, 2.0D-16, 1.3D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.548442 1 Ne dyz 12 0.423367 1 Ne dxz - 11 -0.358670 1 Ne dxy 10 -0.283079 1 Ne dxx - 13 0.257774 1 Ne dyy - + 14 1.545116 1 Ne dyz 10 -0.441095 1 Ne dxx + 15 0.263278 1 Ne dzz 13 0.177817 1 Ne dyy + Vector 13 Occ=0.000000D+00 E= 2.996900D+00 - MO Center= -2.8D-17, 4.3D-17, 1.3D-16, r^2= 4.1D-01 + MO Center= -1.8D-16, -7.2D-17, 3.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.937606 1 Ne dyy 10 -0.561226 1 Ne dxx - 14 -0.458264 1 Ne dyz 15 -0.376380 1 Ne dzz - 11 0.327460 1 Ne dxy - + 11 1.555758 1 Ne dxy 12 0.377901 1 Ne dxz + 14 -0.353258 1 Ne dyz 13 0.281729 1 Ne dyy + 10 -0.276790 1 Ne dxx + Vector 14 Occ=0.000000D+00 E= 2.996900D+00 - MO Center= -3.7D-17, -1.3D-17, 1.2D-16, r^2= 4.1D-01 + MO Center= 8.8D-17, -6.8D-17, 6.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.925349 1 Ne dzz 10 -0.756199 1 Ne dxx - 14 -0.247832 1 Ne dyz 13 -0.169150 1 Ne dyy - + 13 0.824603 1 Ne dyy 12 -0.739519 1 Ne dxz + 10 -0.581344 1 Ne dxx 11 -0.409636 1 Ne dxy + 14 -0.362075 1 Ne dyz 15 -0.243259 1 Ne dzz + Vector 15 Occ=0.000000D+00 E= 5.319448D+00 - MO Center= 5.0D-19, 5.9D-18, 1.7D-17, r^2= 5.4D-01 + MO Center= -9.8D-18, 9.9D-18, 3.0D-18, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.597347 1 Ne s 10 -1.405044 1 Ne dxx 13 -1.405044 1 Ne dyy 15 -1.405044 1 Ne dzz 1 -0.437062 1 Ne s 2 0.422368 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.277761D+01 + MO Center= 7.2D-18, 2.7D-18, -7.8D-19, r^2= 9.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000654 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.967590D+00 + MO Center= -5.2D-17, -1.1D-16, 3.6D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.580701 1 Ne s 3 0.500644 1 Ne s + 1 -0.258337 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-8.915129D-01 + MO Center= -5.2D-17, 1.1D-16, -1.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.582070 1 Ne py 6 -0.534303 1 Ne pz + 8 0.235343 1 Ne py 9 -0.216030 1 Ne pz + 4 -0.165482 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-8.915129D-01 + MO Center= 2.0D-17, 5.1D-17, -2.3D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.549276 1 Ne px 5 0.477157 1 Ne py + 6 0.349695 1 Ne pz 7 0.222084 1 Ne px + 8 0.192925 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-8.915129D-01 + MO Center= 5.1D-17, -2.1D-17, 1.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.567962 1 Ne px 6 -0.493866 1 Ne pz + 5 -0.291866 1 Ne py 7 0.229639 1 Ne px + 9 -0.199680 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 1.033148D+00 + MO Center= 3.3D-17, -3.6D-17, 2.6D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.047311 1 Ne py 5 -0.762538 1 Ne py + 7 0.196353 1 Ne px 9 0.157305 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.033148D+00 + MO Center= 1.3D-16, 4.3D-17, 2.7D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.048897 1 Ne px 4 -0.763694 1 Ne px + 9 -0.176079 1 Ne pz 8 -0.170204 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 1.033148D+00 + MO Center= 6.4D-17, -1.2D-17, 8.1D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.050909 1 Ne pz 6 -0.765158 1 Ne pz + 8 -0.185284 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.275186D+00 + MO Center= -2.0D-16, 1.7D-16, -1.2D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.679317 1 Ne s 2 -1.465336 1 Ne s + 10 -0.574779 1 Ne dxx 13 -0.574779 1 Ne dyy + 15 -0.574779 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.996900D+00 + MO Center= 2.7D-17, 6.3D-17, -2.2D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.072537 1 Ne dyz 15 -0.692442 1 Ne dzz + 12 0.468029 1 Ne dxz 11 0.428957 1 Ne dxy + 10 0.391453 1 Ne dxx 13 0.300989 1 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.996900D+00 + MO Center= 1.4D-16, 6.2D-17, 6.4D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.945771 1 Ne dyz 15 0.711532 1 Ne dzz + 12 0.690541 1 Ne dxz 13 -0.430053 1 Ne dyy + 11 0.296246 1 Ne dxy 10 -0.281480 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 2.996900D+00 + MO Center= -4.4D-17, -3.4D-17, 6.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.170655 1 Ne dxz 14 -0.900352 1 Ne dyz + 11 0.784864 1 Ne dxy 13 0.248609 1 Ne dyy + 10 -0.190454 1 Ne dxx + + Vector 13 Occ=0.000000D+00 E= 2.996900D+00 + MO Center= -2.4D-16, -2.7D-17, 4.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.168919 1 Ne dxy 12 -0.924031 1 Ne dxz + 10 -0.471512 1 Ne dxx 13 0.368055 1 Ne dyy + 14 0.206912 1 Ne dyz + + Vector 14 Occ=0.000000D+00 E= 2.996900D+00 + MO Center= -1.1D-16, -1.6D-17, 2.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.863627 1 Ne dxy 13 -0.726078 1 Ne dyy + 10 0.713399 1 Ne dxx 14 -0.318960 1 Ne dyz + 12 -0.282554 1 Ne dxz + + Vector 15 Occ=0.000000D+00 E= 5.319448D+00 + MO Center= 1.3D-18, -8.2D-18, -1.6D-17, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.597347 1 Ne s 10 -1.405044 1 Ne dxx + 13 -1.405044 1 Ne dyy 15 -1.405044 1 Ne dzz + 1 -0.437062 1 Ne s 2 0.422368 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.6s wall: 0.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 8 9 13 + overlap 1.000 1.000 0.757 0.737 0.846 0.713 0.719 0.948 1.000 0.586 + alpha 11 12 13 14 15 + beta 10 11 12 14 15 + overlap 0.849 0.678 0.743 0.687 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.13E-4 2.15E-4 2.16E-4 4.32E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.87E-2 1.90E-2 1.88E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 8.90E-2 9.20E-2 9.40E-2 9.33E-2 9.33E-2 9.33E-2 1.87E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 1.90E-2 2.15E-2 2.50E-2 2.17E-2 2.25E-2 2.33E-2 4.65E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.30E-2 1.55E-2 1.70E-2 1.47E-2 1.49E-2 1.55E-2 3.11E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 7.00E-3 8.50E-3 9.00E-3 6.08E-3 6.19E-3 6.30E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 30 42 50 2.80E-2 2.85E-2 2.90E-2 2.88E-2 2.95E-2 3.08E-2 6.15E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 5.26E-4 5.27E-4 5.28E-4 4.80E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.71E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.87E-4 8.91E-4 8.94E-4 8.94E-5 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 5.00E-4 1.00E-3 3.13E-3 3.13E-3 3.13E-3 6.27E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 8.90E-2 9.20E-2 9.40E-2 9.39E-2 9.39E-2 9.39E-2 1.88E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.50E-3 3.00E-3 1.87E-3 1.93E-3 1.96E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 6.25E-3 8.00E-3 8.12E-3 8.15E-3 8.16E-3 8.16E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.13 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm06-2x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F T F F F 1.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -15353,12 +23349,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M06-2X Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -15370,7 +23366,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15385,7 +23381,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15394,18 +23390,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-2X Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -15414,165 +23404,410 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 4.9 + Time prior to 1st pass: 4.9 - Time after variat. SCF: 24.0 - Time prior to 1st pass: 24.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9226619616 -1.29D+02 2.44D-03 3.90D-03 24.1 - d= 0,ls=0.0,diis 2 -128.9228825080 -2.21D-04 7.06D-04 8.79D-04 24.2 - d= 0,ls=0.0,diis 3 -128.9229405627 -5.81D-05 2.93D-05 6.64D-07 24.3 - d= 0,ls=0.0,diis 4 -128.9229405955 -3.28D-08 1.83D-06 6.69D-09 24.4 + d= 0,ls=0.0,diis 1 -128.9226619618 -1.29D+02 1.22D-03 9.75D-04 4.9 + 1.22D-03 9.75D-04 + d= 0,ls=0.0,diis 2 -128.9228825083 -2.21D-04 3.53D-04 2.20D-04 4.9 + 3.53D-04 2.20D-04 + d= 0,ls=0.0,diis 3 -128.9229405626 -5.81D-05 1.46D-05 1.66D-07 4.9 + 1.46D-05 1.66D-07 + d= 0,ls=0.0,diis 4 -128.9229405954 -3.28D-08 9.13D-07 1.67D-09 5.0 + 9.13D-07 1.67D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.922940595527 - One electron energy = -182.697498299857 - Coulomb energy = 66.281458935058 - Exchange-Corr. energy = -12.506901230728 + Total DFT energy = -128.922940595411 + One electron energy = -182.697498300433 + Coulomb energy = 66.281458935917 + Exchange-Corr. energy = -12.506901230895 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999407183 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.277422D+01 - MO Center= -1.7D-18, 3.7D-18, -4.7D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.277422D+01 + MO Center= -5.5D-19, -5.0D-18, 3.5D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000438 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.968744D+00 - MO Center= 4.4D-17, -5.8D-17, 6.3D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.968744D+00 + MO Center= -3.3D-17, 7.6D-17, -7.3D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.580586 1 Ne s 3 0.490365 1 Ne s 1 -0.257341 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-8.920563D-01 - MO Center= -6.8D-17, 7.7D-17, -2.9D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-8.920563D-01 + MO Center= 1.6D-17, 3.3D-17, 9.5D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.767639 1 Ne px 7 0.306406 1 Ne px - 6 0.238896 1 Ne pz - - Vector 4 Occ=2.000000D+00 E=-8.920563D-01 - MO Center= 8.0D-17, 4.4D-17, -3.2D-17, r^2= 3.5D-01 + 6 0.765047 1 Ne pz 9 0.305371 1 Ne pz + 5 0.264888 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-8.920563D-01 + MO Center= -6.1D-17, -2.2D-17, -4.3D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.675966 1 Ne pz 5 -0.364853 1 Ne py - 9 0.269814 1 Ne pz 4 -0.255777 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-8.920563D-01 - MO Center= -6.8D-17, -2.0D-17, 3.6D-17, r^2= 3.5D-01 + 4 0.587274 1 Ne px 5 0.526029 1 Ne py + 7 0.234412 1 Ne px 8 0.209966 1 Ne py + 6 -0.184043 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-8.920563D-01 + MO Center= 2.2D-17, -5.0D-18, -4.0D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.716396 1 Ne py 6 0.376123 1 Ne pz - 8 0.285952 1 Ne py 9 0.150131 1 Ne pz - + 4 0.557290 1 Ne px 5 -0.555515 1 Ne py + 7 0.222444 1 Ne px 8 -0.221736 1 Ne py + 6 0.190525 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 1.050044D+00 - MO Center= -2.9D-17, -8.6D-17, -4.4D-17, r^2= 1.1D+00 + MO Center= 5.8D-17, -9.0D-17, 2.2D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.808787 1 Ne px 8 0.711333 1 Ne py - 4 -0.586519 1 Ne px 5 -0.515847 1 Ne py - + 8 1.076442 1 Ne py 5 -0.780618 1 Ne py + Vector 7 Occ=0.000000D+00 E= 1.050044D+00 - MO Center= -2.9D-19, -6.6D-18, -3.6D-17, r^2= 1.1D+00 + MO Center= 9.2D-17, 4.0D-17, -4.2D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.807509 1 Ne py 7 -0.702998 1 Ne px - 5 -0.585592 1 Ne py 4 0.509802 1 Ne px - + 9 1.032030 1 Ne pz 6 -0.748411 1 Ne pz + 7 -0.306725 1 Ne px 4 0.222432 1 Ne px + Vector 8 Occ=0.000000D+00 E= 1.050044D+00 - MO Center= 1.6D-16, 2.2D-17, -1.5D-16, r^2= 1.1D+00 + MO Center= 1.4D-16, 2.5D-17, 4.3D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.069649 1 Ne pz 6 -0.775692 1 Ne pz - + 7 1.032902 1 Ne px 4 -0.749044 1 Ne px + 9 0.308113 1 Ne pz 6 -0.223439 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.295010D+00 - MO Center= 2.8D-17, -3.2D-17, 1.1D-16, r^2= 9.4D-01 + MO Center= -2.7D-16, 8.3D-17, 5.0D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.675488 1 Ne s 2 -1.465548 1 Ne s 10 -0.572482 1 Ne dxx 13 -0.572482 1 Ne dyy 15 -0.572482 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.978099D+00 - MO Center= -1.6D-16, -7.5D-17, 8.8D-17, r^2= 4.1D-01 + MO Center= -2.1D-18, -9.6D-17, 5.4D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.023245 1 Ne dyz 12 0.980166 1 Ne dxz - 11 -0.899798 1 Ne dxy 13 0.235418 1 Ne dyy - 10 -0.181629 1 Ne dxx - + 14 1.689098 1 Ne dyz 11 -0.318922 1 Ne dxy + Vector 11 Occ=0.000000D+00 E= 2.978099D+00 - MO Center= -1.9D-16, 2.4D-16, 3.1D-16, r^2= 4.1D-01 + MO Center= -2.5D-16, 1.2D-16, -7.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.379246 1 Ne dxz 11 0.753087 1 Ne dxy - 14 -0.481425 1 Ne dyz 10 0.314941 1 Ne dxx - 13 -0.174832 1 Ne dyy - + 11 1.171191 1 Ne dxy 12 -1.156644 1 Ne dxz + 10 0.249636 1 Ne dxx 13 -0.236420 1 Ne dyy + 14 0.231759 1 Ne dyz + Vector 12 Occ=0.000000D+00 E= 2.978099D+00 - MO Center= 9.3D-17, 9.9D-17, 6.0D-17, r^2= 4.1D-01 + MO Center= -7.3D-19, 1.3D-16, 8.1D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.186697 1 Ne dyz 11 1.177447 1 Ne dxy - 12 -0.246359 1 Ne dxz 15 -0.206846 1 Ne dzz - 13 0.167298 1 Ne dyy - + 10 0.857558 1 Ne dxx 13 -0.771470 1 Ne dyy + 11 -0.553144 1 Ne dxy + Vector 13 Occ=0.000000D+00 E= 2.978099D+00 - MO Center= -2.5D-16, 8.0D-17, 1.6D-17, r^2= 4.1D-01 + MO Center= -8.9D-18, -5.9D-17, -5.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.868921 1 Ne dxx 15 -0.757201 1 Ne dzz - 11 -0.476317 1 Ne dxy 12 -0.275251 1 Ne dxz - + 12 1.279518 1 Ne dxz 11 1.102756 1 Ne dxy + 14 0.243230 1 Ne dyz 13 -0.168703 1 Ne dyy + Vector 14 Occ=0.000000D+00 E= 2.978099D+00 - MO Center= -1.1D-17, -3.8D-17, 9.3D-17, r^2= 4.1D-01 + MO Center= -1.6D-17, 2.3D-17, -9.7D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.934635 1 Ne dyy 15 -0.601114 1 Ne dzz - 14 -0.545257 1 Ne dyz 10 -0.333521 1 Ne dxx - + 15 0.989153 1 Ne dzz 13 -0.566073 1 Ne dyy + 10 -0.423080 1 Ne dxx 14 -0.183011 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 5.311786D+00 - MO Center= 2.4D-17, 1.5D-17, 3.5D-17, r^2= 5.4D-01 + MO Center= -3.1D-17, 1.8D-17, 7.4D-18, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.603251 1 Ne s 10 -1.405951 1 Ne dxx 13 -1.405951 1 Ne dyy 15 -1.405951 1 Ne dzz 1 -0.438152 1 Ne s 2 0.421788 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.277422D+01 + MO Center= -7.4D-18, 1.4D-18, -3.8D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000438 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.968744D+00 + MO Center= 8.1D-17, -4.2D-17, -2.9D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.580586 1 Ne s 3 0.490365 1 Ne s + 1 -0.257341 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-8.920563D-01 + MO Center= 3.2D-18, 1.0D-17, 4.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.753455 1 Ne pz 9 0.300744 1 Ne pz + 5 -0.278748 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-8.920563D-01 + MO Center= -5.5D-17, -8.0D-18, 2.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.803311 1 Ne px 7 0.320645 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-8.920563D-01 + MO Center= -9.2D-17, 6.2D-17, 4.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.758863 1 Ne py 8 0.302903 1 Ne py + 6 0.281978 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 1.050044D+00 + MO Center= -7.3D-18, -4.3D-17, 4.5D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.998568 1 Ne py 5 -0.724145 1 Ne py + 9 -0.398171 1 Ne pz 6 0.288747 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.050044D+00 + MO Center= 3.7D-16, -2.0D-17, -1.4D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.030685 1 Ne px 4 -0.747436 1 Ne px + 9 -0.313442 1 Ne pz 6 0.227303 1 Ne pz + + Vector 8 Occ=0.000000D+00 E= 1.050044D+00 + MO Center= -1.2D-16, -1.4D-16, -2.2D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.951564 1 Ne pz 6 -0.690058 1 Ne pz + 8 0.404251 1 Ne py 7 0.305560 1 Ne px + 5 -0.293156 1 Ne py 4 -0.221587 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.295010D+00 + MO Center= -3.0D-16, 1.3D-16, 4.5D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.675488 1 Ne s 2 -1.465548 1 Ne s + 10 -0.572482 1 Ne dxx 13 -0.572482 1 Ne dyy + 15 -0.572482 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.978099D+00 + MO Center= 8.6D-17, 5.5D-17, -4.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.307257 1 Ne dxy 10 0.516727 1 Ne dxx + 15 -0.491596 1 Ne dzz 14 -0.474119 1 Ne dyz + 12 0.218356 1 Ne dxz + + Vector 11 Occ=0.000000D+00 E= 2.978099D+00 + MO Center= -1.7D-17, 1.0D-16, 1.1D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.740824 1 Ne dzz 13 -0.735815 1 Ne dyy + 11 0.712114 1 Ne dxy 14 0.547027 1 Ne dyz + + Vector 12 Occ=0.000000D+00 E= 2.978099D+00 + MO Center= 3.2D-17, 5.6D-17, 1.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.166872 1 Ne dxz 10 -0.667883 1 Ne dxx + 13 0.473912 1 Ne dyy 11 0.459203 1 Ne dxy + 15 0.193971 1 Ne dzz + + Vector 13 Occ=0.000000D+00 E= 2.978099D+00 + MO Center= 1.1D-17, -3.3D-17, 5.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.151722 1 Ne dxz 14 0.743370 1 Ne dyz + 11 -0.564317 1 Ne dxy 10 0.514736 1 Ne dxx + 15 -0.301031 1 Ne dzz 13 -0.213705 1 Ne dyy + + Vector 14 Occ=0.000000D+00 E= 2.978099D+00 + MO Center= -8.7D-17, 1.1D-16, -1.5D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.382896 1 Ne dyz 11 0.504630 1 Ne dxy + 12 -0.501151 1 Ne dxz 13 0.433223 1 Ne dyy + 15 -0.285076 1 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 5.311786D+00 + MO Center= -7.4D-18, -8.8D-18, 1.5D-17, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.603251 1 Ne s 10 -1.405951 1 Ne dxx + 13 -1.405951 1 Ne dyy 15 -1.405951 1 Ne dzz + 1 -0.438152 1 Ne s 2 0.421788 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 4 6 8 7 9 14 + overlap 1.000 1.000 0.767 0.780 0.620 0.939 0.784 0.834 1.000 0.724 + alpha 11 12 13 14 15 + beta 13 12 12 11 15 + overlap 0.485 0.671 0.564 0.715 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.74E-4 1.75E-4 1.76E-4 4.41E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.87E-2 2.00E-2 1.93E-2 1.93E-2 1.93E-2 1.93E-2 0.0 0.0 0.0 +dft: xc 4 4 4 7.20E-2 7.27E-2 7.40E-2 7.54E-2 7.54E-2 7.54E-2 1.89E-2 0.0 0.0 0.0 +dft:xcrho 24 34 44 1.80E-2 2.05E-2 2.30E-2 1.76E-2 1.80E-2 1.85E-2 4.20E-4 0.0 0.0 0.0 +dft:tabcd 24 34 44 1.10E-2 1.25E-2 1.40E-2 1.17E-2 1.19E-2 1.25E-2 2.84E-4 0.0 0.0 0.0 +dft:ebf 24 34 44 2.00E-3 2.75E-3 4.00E-3 4.78E-3 4.93E-3 5.23E-3 1.19E-4 0.0 0.0 0.0 +dft:excf 24 34 44 2.00E-2 2.17E-2 2.40E-2 2.27E-2 2.36E-2 2.48E-2 5.63E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 4.16E-4 4.19E-4 4.21E-4 4.68E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.96E-5 3.08E-5 3.24E-5 8.11E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 2.00E-3 2.75E-3 3.00E-3 7.27E-4 7.28E-4 7.29E-4 9.11E-5 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.75E-3 4.00E-3 2.57E-3 2.57E-3 2.57E-3 6.43E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 7.20E-2 7.27E-2 7.40E-2 7.59E-2 7.59E-2 7.59E-2 1.90E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 0.0 0.0 1.50E-3 1.55E-3 1.57E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.50E-3 8.00E-3 7.89E-3 7.92E-3 7.94E-3 7.94E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.90E-2 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.10 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm06-hf uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F T F F F 1.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -15590,12 +23825,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M06-HF Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -15607,7 +23842,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15622,7 +23857,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15631,18 +23866,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-HF Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -15651,165 +23880,410 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 5.0 + Time prior to 1st pass: 5.0 - Time after variat. SCF: 24.5 - Time prior to 1st pass: 24.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9482737608 -1.29D+02 3.70D-03 9.77D-03 24.6 - d= 0,ls=0.0,diis 2 -128.9490693144 -7.96D-04 9.65D-04 1.95D-03 24.7 - d= 0,ls=0.0,diis 3 -128.9491669281 -9.76D-05 1.90D-04 2.98D-05 24.9 - d= 0,ls=0.0,diis 4 -128.9491701021 -3.17D-06 1.62D-05 1.21D-07 25.0 - d= 0,ls=0.0,diis 5 -128.9491701126 -1.06D-08 9.14D-07 1.96D-10 25.1 + d= 0,ls=0.0,diis 1 -128.9482737596 -1.29D+02 1.85D-03 2.44D-03 5.0 + 1.85D-03 2.44D-03 + d= 0,ls=0.0,diis 2 -128.9490693133 -7.96D-04 4.82D-04 4.88D-04 5.0 + 4.82D-04 4.88D-04 + d= 0,ls=0.0,diis 3 -128.9491669280 -9.76D-05 9.49D-05 7.45D-06 5.1 + 9.49D-05 7.45D-06 + d= 0,ls=0.0,diis 4 -128.9491701020 -3.17D-06 8.09D-06 3.02D-08 5.1 + 8.09D-06 3.02D-08 + d= 0,ls=0.0,diis 5 -128.9491701125 -1.06D-08 4.57D-07 4.90D-11 5.1 + 4.57D-07 4.90D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.949170112637 - One electron energy = -182.769813845184 - Coulomb energy = 66.362581276075 - Exchange-Corr. energy = -12.541937543528 + Total DFT energy = -128.949170112522 + One electron energy = -182.769813845189 + Coulomb energy = 66.362581276270 + Exchange-Corr. energy = -12.541937543603 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999421907 - Total iterative time = 0.6s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.278689D+01 - MO Center= 4.4D-19, -2.8D-18, -4.0D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.278689D+01 + MO Center= 6.2D-18, -2.9D-18, 1.4D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000098 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.974559D+00 - MO Center= 3.9D-17, -2.0D-17, -3.4D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.974559D+00 + MO Center= -3.9D-18, -3.0D-17, -9.4D-19, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.573483 1 Ne s 3 0.494202 1 Ne s 1 -0.256663 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-9.019950D-01 - MO Center= -5.6D-17, 3.3D-17, 1.9D-17, r^2= 3.4D-01 + + Vector 3 Occ=1.000000D+00 E=-9.019950D-01 + MO Center= -8.5D-18, 6.4D-18, 7.0D-17, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.728746 1 Ne pz 5 0.348894 1 Ne py - 9 0.286194 1 Ne pz - - Vector 4 Occ=2.000000D+00 E=-9.019950D-01 - MO Center= -5.2D-17, -3.0D-17, -1.9D-17, r^2= 3.4D-01 + 6 0.717691 1 Ne pz 5 0.367829 1 Ne py + 9 0.281853 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-9.019950D-01 + MO Center= 4.2D-17, -1.4D-17, -1.5D-17, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.711055 1 Ne py 6 -0.312135 1 Ne pz - 8 0.279247 1 Ne py 4 0.239166 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-9.019950D-01 - MO Center= -2.5D-17, 3.4D-18, -8.2D-18, r^2= 3.4D-01 + 5 0.666128 1 Ne py 4 0.362893 1 Ne px + 6 -0.291221 1 Ne pz 8 0.261603 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-9.019950D-01 + MO Center= -1.8D-17, 5.3D-18, -1.0D-17, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.771749 1 Ne px 7 0.303083 1 Ne px - 5 -0.181389 1 Ne py 6 0.178125 1 Ne pz - + 4 0.720200 1 Ne px 5 -0.284961 1 Ne py + 7 0.282838 1 Ne px 6 0.245637 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 1.069853D+00 - MO Center= 2.8D-17, 2.1D-16, 1.7D-16, r^2= 1.1D+00 + MO Center= -1.5D-17, 2.8D-17, 2.3D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.827337 1 Ne py 9 0.692191 1 Ne pz - 5 -0.596963 1 Ne py 6 -0.499449 1 Ne pz - + 7 1.076922 1 Ne px 4 -0.777050 1 Ne px + Vector 7 Occ=0.000000D+00 E= 1.069853D+00 - MO Center= -2.8D-17, -1.2D-16, 3.5D-17, r^2= 1.1D+00 + MO Center= 5.1D-18, 4.7D-17, 3.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.687533 1 Ne pz 7 0.625538 1 Ne px - 8 0.548512 1 Ne py 6 0.496087 1 Ne pz - 4 -0.451355 1 Ne px 5 -0.395777 1 Ne py - + 8 0.995789 1 Ne py 5 -0.718509 1 Ne py + 9 0.414617 1 Ne pz 6 -0.299165 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 1.069853D+00 - MO Center= 2.9D-17, -3.0D-17, 1.7D-17, r^2= 1.1D+00 + MO Center= -1.3D-18, -1.4D-16, 3.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.878817 1 Ne px 4 -0.634108 1 Ne px - 9 0.461556 1 Ne pz 8 -0.423688 1 Ne py - 6 -0.333034 1 Ne pz 5 0.305711 1 Ne py - + 9 0.993963 1 Ne pz 6 -0.717191 1 Ne pz + 8 -0.416123 1 Ne py 5 0.300252 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.314696D+00 - MO Center= 1.9D-17, -9.5D-17, -2.4D-16, r^2= 9.4D-01 + MO Center= -1.6D-17, 1.9D-16, -2.8D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.661746 1 Ne s 2 -1.469781 1 Ne s 10 -0.566203 1 Ne dxx 13 -0.566203 1 Ne dyy 15 -0.566203 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.972859D+00 - MO Center= 1.5D-17, 3.5D-17, 4.3D-17, r^2= 4.1D-01 + MO Center= 2.5D-17, -1.8D-18, -2.2D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.988523 1 Ne dyy 15 -0.615889 1 Ne dzz - 10 -0.372634 1 Ne dxx - + 12 1.561647 1 Ne dxz 14 0.732469 1 Ne dyz + Vector 11 Occ=0.000000D+00 E= 2.972859D+00 - MO Center= 3.0D-17, 1.7D-17, -2.2D-17, r^2= 4.1D-01 + MO Center= 1.5D-17, -1.1D-16, -6.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.919614 1 Ne dxx 15 -0.777833 1 Ne dzz - 14 0.180137 1 Ne dyz 11 -0.157265 1 Ne dxy - + 14 1.366849 1 Ne dyz 12 -0.692274 1 Ne dxz + 11 0.662369 1 Ne dxy 10 -0.251503 1 Ne dxx + 13 0.203190 1 Ne dyy + Vector 12 Occ=0.000000D+00 E= 2.972859D+00 - MO Center= -2.3D-16, 1.2D-16, 6.9D-17, r^2= 4.1D-01 + MO Center= 7.6D-17, -2.5D-17, -2.4D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.278279 1 Ne dxz 11 1.090542 1 Ne dxy - 14 -0.400741 1 Ne dyz - + 10 0.852871 1 Ne dxx 13 -0.742984 1 Ne dyy + 14 0.535429 1 Ne dyz 12 -0.256804 1 Ne dxz + 11 -0.253753 1 Ne dxy + Vector 13 Occ=0.000000D+00 E= 2.972859D+00 - MO Center= -5.0D-17, 1.5D-17, -1.1D-16, r^2= 4.1D-01 + MO Center= 4.9D-17, 4.7D-17, -5.0D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.569442 1 Ne dyz 11 0.713751 1 Ne dxy - + 11 1.570594 1 Ne dxy 14 -0.546749 1 Ne dyz + 10 0.269396 1 Ne dxx 13 -0.160251 1 Ne dyy + Vector 14 Occ=0.000000D+00 E= 2.972859D+00 - MO Center= 4.3D-18, -4.0D-17, -4.5D-17, r^2= 4.1D-01 + MO Center= -4.0D-17, -3.5D-18, 5.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.161669 1 Ne dxz 11 1.129084 1 Ne dxy - 14 -0.582449 1 Ne dyz - + 15 0.985918 1 Ne dzz 13 -0.616084 1 Ne dyy + 10 -0.369834 1 Ne dxx + Vector 15 Occ=0.000000D+00 E= 5.302533D+00 - MO Center= 3.5D-20, -4.2D-18, -6.1D-18, r^2= 5.5D-01 + MO Center= -9.4D-18, -1.7D-18, -7.5D-18, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.616581 1 Ne s 10 -1.408481 1 Ne dxx 13 -1.408481 1 Ne dyy 15 -1.408481 1 Ne dzz 1 -0.439355 1 Ne s 2 0.416740 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.278689D+01 + MO Center= 9.8D-19, 4.1D-19, 1.5D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000098 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.974559D+00 + MO Center= 1.3D-18, -4.0D-19, -2.8D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.573483 1 Ne s 3 0.494202 1 Ne s + 1 -0.256663 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-9.019950D-01 + MO Center= -1.3D-16, 1.4D-16, 1.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.778615 1 Ne pz 9 0.305779 1 Ne pz + 4 -0.215075 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-9.019950D-01 + MO Center= 5.2D-17, -2.4D-17, -1.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.717569 1 Ne px 5 -0.346424 1 Ne py + 7 0.281805 1 Ne px 6 0.159098 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-9.019950D-01 + MO Center= 1.0D-17, 4.2D-17, 3.1D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.729719 1 Ne py 4 0.314745 1 Ne px + 8 0.286576 1 Ne py 6 0.169333 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 1.069853D+00 + MO Center= 3.7D-17, 7.0D-17, -4.7D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.973492 1 Ne py 5 -0.702420 1 Ne py + 9 -0.450766 1 Ne pz 6 0.325249 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.069853D+00 + MO Center= -1.3D-16, 1.8D-17, -6.4D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.058574 1 Ne px 4 -0.763811 1 Ne px + 9 0.207944 1 Ne pz 6 -0.150041 1 Ne pz + + Vector 8 Occ=0.000000D+00 E= 1.069853D+00 + MO Center= -2.4D-17, -5.2D-17, -1.2D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.958349 1 Ne pz 6 -0.691494 1 Ne pz + 8 0.464901 1 Ne py 5 -0.335448 1 Ne py + 7 -0.174063 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.314696D+00 + MO Center= 1.5D-16, 3.5D-17, 2.9D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.661746 1 Ne s 2 -1.469781 1 Ne s + 10 -0.566203 1 Ne dxx 13 -0.566203 1 Ne dyy + 15 -0.566203 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.972859D+00 + MO Center= -1.2D-16, 1.5D-16, -1.9D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.279591 1 Ne dyz 12 -1.048710 1 Ne dxz + 11 -0.486343 1 Ne dxy + + Vector 11 Occ=0.000000D+00 E= 2.972859D+00 + MO Center= -1.7D-17, -3.3D-18, 7.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.940072 1 Ne dxx 15 -0.628014 1 Ne dzz + 14 0.376168 1 Ne dyz 13 -0.312058 1 Ne dyy + 12 0.281262 1 Ne dxz 11 -0.168385 1 Ne dxy + + Vector 12 Occ=0.000000D+00 E= 2.972859D+00 + MO Center= 1.5D-16, 1.3D-16, 2.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.279397 1 Ne dxz 14 1.016667 1 Ne dyz + 10 -0.289242 1 Ne dxx 13 0.280043 1 Ne dyy + + Vector 13 Occ=0.000000D+00 E= 2.972859D+00 + MO Center= -4.3D-17, -1.2D-17, -4.1D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.589108 1 Ne dxy 14 0.417801 1 Ne dyz + 13 -0.279933 1 Ne dyy 12 -0.249797 1 Ne dxz + 15 0.165918 1 Ne dzz + + Vector 14 Occ=0.000000D+00 E= 2.972859D+00 + MO Center= -2.5D-17, -1.2D-16, -1.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.862804 1 Ne dyy 15 -0.758214 1 Ne dzz + 11 0.452395 1 Ne dxy 12 -0.349063 1 Ne dxz + + Vector 15 Occ=0.000000D+00 E= 5.302533D+00 + MO Center= 1.4D-17, 2.9D-18, 5.8D-18, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.616581 1 Ne s 10 -1.408481 1 Ne dxx + 13 -1.408481 1 Ne dyy 15 -1.408481 1 Ne dzz + 1 -0.439355 1 Ne s 2 0.416740 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.7s wall: 0.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 7 8 6 9 12 + overlap 1.000 1.000 0.830 0.835 0.991 0.966 0.733 0.726 1.000 0.911 + alpha 11 12 13 14 15 + beta 10 11 13 14 15 + overlap 0.740 0.792 0.784 0.802 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.23E-4 2.25E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.87E-2 1.90E-2 1.89E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 8.80E-2 8.92E-2 9.10E-2 9.31E-2 9.31E-2 9.31E-2 1.86E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 2.10E-2 2.32E-2 2.60E-2 2.17E-2 2.25E-2 2.33E-2 4.66E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.10E-2 1.32E-2 1.40E-2 1.47E-2 1.50E-2 1.55E-2 3.10E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 4.00E-3 5.50E-3 7.00E-3 6.07E-3 6.18E-3 6.29E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 30 42 50 2.80E-2 3.00E-2 3.20E-2 2.87E-2 2.95E-2 3.08E-2 6.15E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 5.27E-4 5.27E-4 5.28E-4 4.80E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.68E-5 3.81E-5 7.63E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.75E-3 3.00E-3 9.47E-4 9.49E-4 9.52E-4 9.52E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.75E-3 5.00E-3 3.32E-3 3.32E-3 3.32E-3 6.64E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 8.90E-2 9.02E-2 9.20E-2 9.37E-2 9.37E-2 9.37E-2 1.87E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.00E-3 1.00E-3 1.87E-3 1.95E-3 2.00E-3 2.63E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 6.50E-3 8.00E-3 7.82E-3 7.86E-3 7.87E-3 7.87E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm08-hx uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F T F F F 1.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -15827,12 +24301,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M08-HX Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -15844,7 +24318,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15859,7 +24333,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15868,18 +24342,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M08-HX Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -15888,169 +24356,414 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 5.1 + Time prior to 1st pass: 5.1 - Time after variat. SCF: 25.1 - Time prior to 1st pass: 25.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.7470629743 -1.29D+02 6.70D-03 3.57D-02 25.3 - d= 0,ls=0.0,diis 2 -128.7481904484 -1.13D-03 1.02D-03 6.38D-04 25.3 - d= 0,ls=0.0,diis 3 -128.7482248712 -3.44D-05 2.39D-04 8.34D-05 25.4 - d= 0,ls=0.0,diis 4 -128.7482305279 -5.66D-06 2.28D-05 1.91D-07 25.5 - d= 0,ls=0.0,diis 5 -128.7482305479 -2.00D-08 1.73D-06 5.89D-09 25.6 + d= 0,ls=0.0,diis 1 -128.7470629728 -1.29D+02 3.35D-03 8.92D-03 5.1 + 3.35D-03 8.92D-03 + d= 0,ls=0.0,diis 2 -128.7481904470 -1.13D-03 5.10D-04 1.60D-04 5.2 + 5.10D-04 1.60D-04 + d= 0,ls=0.0,diis 3 -128.7482248711 -3.44D-05 1.19D-04 2.09D-05 5.2 + 1.19D-04 2.09D-05 + d= 0,ls=0.0,diis 4 -128.7482305278 -5.66D-06 1.14D-05 4.77D-08 5.2 + 1.14D-05 4.77D-08 + d= 0,ls=0.0,diis 5 -128.7482305478 -2.00D-08 8.67D-07 1.47D-09 5.2 + 8.67D-07 1.47D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.748230547890 - One electron energy = -182.684530485390 - Coulomb energy = 66.270595991328 - Exchange-Corr. energy = -12.334296053828 + Total DFT energy = -128.748230547777 + One electron energy = -182.684530484596 + Coulomb energy = 66.270595990597 + Exchange-Corr. energy = -12.334296053778 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999402283 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.277217D+01 - MO Center= 1.3D-18, -8.8D-19, -5.0D-18, r^2= 9.4D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.277217D+01 + MO Center= -1.5D-18, -3.7D-18, -1.0D-18, r^2= 9.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.001073 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.996588D+00 - MO Center= 1.3D-17, 1.7D-17, 6.4D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.996588D+00 + MO Center= 2.7D-17, 1.2D-17, -2.6D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.590168 1 Ne s 3 0.456067 1 Ne s 1 -0.254414 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-8.808002D-01 - MO Center= 5.0D-17, 5.3D-17, -7.3D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-8.808002D-01 + MO Center= 3.9D-17, -8.6D-17, 3.9D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.579881 1 Ne pz 5 -0.470873 1 Ne py - 4 -0.309631 1 Ne px 9 0.232733 1 Ne pz - 8 -0.188983 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-8.808002D-01 - MO Center= 4.3D-17, -5.6D-17, 1.6D-17, r^2= 3.5D-01 + 6 0.687418 1 Ne pz 5 -0.341053 1 Ne py + 9 0.275892 1 Ne pz 4 0.254940 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-8.808002D-01 + MO Center= -3.8D-17, 1.3D-17, -1.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.656803 1 Ne py 6 0.399228 1 Ne pz - 8 0.263605 1 Ne py 4 -0.251159 1 Ne px - 9 0.160228 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-8.808002D-01 - MO Center= -7.7D-17, -1.2D-16, -9.9D-18, r^2= 3.5D-01 + 5 -0.493876 1 Ne py 4 0.480450 1 Ne px + 6 -0.423212 1 Ne pz 8 -0.198215 1 Ne py + 7 0.192827 1 Ne px 9 -0.169855 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-8.808002D-01 + MO Center= 1.5D-18, -1.2D-17, 3.3D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.703493 1 Ne px 6 0.397756 1 Ne pz - 7 0.282344 1 Ne px 9 0.159638 1 Ne pz - + 4 0.598354 1 Ne px 5 0.541871 1 Ne py + 7 0.240147 1 Ne px 8 0.217478 1 Ne py + Vector 6 Occ=0.000000D+00 E= 1.079554D+00 - MO Center= 8.3D-17, -6.8D-17, 1.8D-16, r^2= 1.1D+00 + MO Center= -5.1D-17, 5.5D-17, 2.7D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.075391 1 Ne pz 6 -0.781184 1 Ne pz - + 7 1.040324 1 Ne px 4 -0.755711 1 Ne px + 8 -0.243458 1 Ne py 5 0.176852 1 Ne py + Vector 7 Occ=0.000000D+00 E= 1.079554D+00 - MO Center= 1.8D-16, 1.6D-16, 2.8D-17, r^2= 1.1D+00 + MO Center= 4.7D-17, 1.7D-16, -3.0D-18, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.820706 1 Ne px 8 0.695440 1 Ne py - 4 -0.596176 1 Ne px 5 -0.505181 1 Ne py - + 8 1.024558 1 Ne py 5 -0.744259 1 Ne py + 7 0.266964 1 Ne px 9 0.200945 1 Ne pz + 4 -0.193928 1 Ne px + Vector 8 Occ=0.000000D+00 E= 1.079554D+00 - MO Center= -7.2D-18, 2.7D-17, -9.4D-17, r^2= 1.1D+00 + MO Center= -5.7D-17, -7.0D-17, 3.0D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.820876 1 Ne py 7 -0.697711 1 Ne px - 5 -0.596300 1 Ne py 4 0.506831 1 Ne px - + 9 1.049365 1 Ne pz 6 -0.762278 1 Ne pz + 8 -0.228861 1 Ne py 5 0.166249 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.320814D+00 - MO Center= -1.2D-16, -1.9D-16, -2.7D-16, r^2= 9.5D-01 + MO Center= -6.4D-17, -8.2D-17, -1.0D-16, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.698948 1 Ne s 2 -1.457614 1 Ne s 10 -0.582989 1 Ne dxx 13 -0.582989 1 Ne dyy 15 -0.582989 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.974131D+00 - MO Center= -1.1D-16, -8.6D-18, 2.6D-16, r^2= 4.1D-01 + MO Center= 6.4D-17, 3.3D-18, 2.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.909558 1 Ne dzz 10 -0.669179 1 Ne dxx - 11 -0.375092 1 Ne dxy 12 -0.322139 1 Ne dxz - 14 0.299629 1 Ne dyz 13 -0.240378 1 Ne dyy - + 11 1.480162 1 Ne dxy 14 0.821884 1 Ne dyz + 12 -0.226081 1 Ne dxz 10 0.153859 1 Ne dxx + Vector 11 Occ=0.000000D+00 E= 2.974131D+00 - MO Center= -1.2D-16, -1.0D-16, -5.7D-17, r^2= 4.1D-01 + MO Center= -5.6D-17, -6.8D-17, 6.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.860927 1 Ne dyy 11 -0.660626 1 Ne dxy - 10 -0.539392 1 Ne dxx 12 -0.414036 1 Ne dxz - 14 -0.347994 1 Ne dyz 15 -0.321535 1 Ne dzz - + 14 1.487284 1 Ne dyz 11 -0.736647 1 Ne dxy + 10 -0.265789 1 Ne dxx 15 0.205728 1 Ne dzz + Vector 12 Occ=0.000000D+00 E= 2.974131D+00 - MO Center= -1.3D-16, -2.2D-16, -9.9D-17, r^2= 4.1D-01 + MO Center= 1.2D-16, 1.2D-17, 4.8D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.305445 1 Ne dxy 12 0.508936 1 Ne dxz - 10 -0.478785 1 Ne dxx 14 0.448712 1 Ne dyz - 13 0.431584 1 Ne dyy - + 12 1.683004 1 Ne dxz 11 0.240524 1 Ne dxy + 15 -0.180689 1 Ne dzz + Vector 13 Occ=0.000000D+00 E= 2.974131D+00 - MO Center= 2.3D-18, -6.8D-17, 1.5D-17, r^2= 4.1D-01 + MO Center= 4.3D-17, -2.1D-16, 2.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.466734 1 Ne dxz 11 -0.813303 1 Ne dxy - 14 0.406919 1 Ne dyz - + 13 0.900693 1 Ne dyy 10 -0.763964 1 Ne dxx + 11 0.351507 1 Ne dxy 12 -0.186742 1 Ne dxz + Vector 14 Occ=0.000000D+00 E= 2.974131D+00 - MO Center= -9.5D-17, 1.9D-16, 3.4D-18, r^2= 4.1D-01 + MO Center= 2.3D-17, -3.9D-17, 3.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.556341 1 Ne dyz 12 -0.560782 1 Ne dxz - 15 -0.258944 1 Ne dzz 11 -0.239232 1 Ne dxy - 10 0.164610 1 Ne dxx - + 15 0.951730 1 Ne dzz 10 -0.565941 1 Ne dxx + 13 -0.385789 1 Ne dyy 14 -0.309498 1 Ne dyz + 11 0.291657 1 Ne dxy 12 0.263296 1 Ne dxz + Vector 15 Occ=0.000000D+00 E= 5.304288D+00 - MO Center= -7.1D-19, 7.7D-19, 2.4D-17, r^2= 5.4D-01 + MO Center= 3.7D-19, 1.9D-18, -3.2D-18, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.585197 1 Ne s 10 -1.401479 1 Ne dxx 13 -1.401479 1 Ne dyy 15 -1.401479 1 Ne dzz 1 -0.438297 1 Ne s 2 0.435758 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.277217D+01 + MO Center= -6.5D-18, 1.2D-20, -7.4D-19, r^2= 9.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001073 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.996588D+00 + MO Center= 1.2D-17, 1.6D-17, 3.8D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.590168 1 Ne s 3 0.456067 1 Ne s + 1 -0.254414 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-8.808002D-01 + MO Center= 1.6D-17, 6.6D-17, -6.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.785754 1 Ne px 7 0.315359 1 Ne px + 6 0.175724 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-8.808002D-01 + MO Center= -5.4D-17, -4.8D-17, -4.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.805064 1 Ne py 8 0.323109 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-8.808002D-01 + MO Center= 9.9D-17, 5.8D-17, -7.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.788767 1 Ne pz 9 0.316568 1 Ne pz + 4 -0.177600 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 1.079554D+00 + MO Center= -1.5D-16, 7.9D-17, 1.4D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.060108 1 Ne px 4 -0.770083 1 Ne px + 8 -0.166956 1 Ne py + + Vector 7 Occ=0.000000D+00 E= 1.079554D+00 + MO Center= -1.9D-17, -9.4D-17, -3.9D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.030538 1 Ne py 5 -0.748602 1 Ne py + 9 -0.254557 1 Ne pz 7 0.185906 1 Ne px + 6 0.184915 1 Ne pz + + Vector 8 Occ=0.000000D+00 E= 1.079554D+00 + MO Center= 4.7D-17, 1.0D-17, 1.1D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.042547 1 Ne pz 6 -0.757326 1 Ne pz + 8 0.267369 1 Ne py 5 -0.194222 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.320814D+00 + MO Center= 1.6D-16, 3.6D-17, -2.6D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.698948 1 Ne s 2 -1.457614 1 Ne s + 10 -0.582989 1 Ne dxx 13 -0.582989 1 Ne dyy + 15 -0.582989 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.974131D+00 + MO Center= 1.5D-16, 1.1D-16, 2.7D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.841585 1 Ne dzz 10 -0.644918 1 Ne dxx + 12 -0.574988 1 Ne dxz 14 0.518351 1 Ne dyz + 11 -0.273816 1 Ne dxy 13 -0.196668 1 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.974131D+00 + MO Center= -7.5D-17, 2.3D-17, -4.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.250604 1 Ne dxz 11 -1.055648 1 Ne dxy + 14 0.388448 1 Ne dyz 13 -0.235996 1 Ne dyy + + Vector 12 Occ=0.000000D+00 E= 2.974131D+00 + MO Center= -1.6D-16, -1.1D-16, -7.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.893110 1 Ne dxy 13 -0.801881 1 Ne dyy + 10 0.518815 1 Ne dxx 14 0.431671 1 Ne dyz + 15 0.283066 1 Ne dzz 12 0.177186 1 Ne dxz + + Vector 13 Occ=0.000000D+00 E= 2.974131D+00 + MO Center= 2.8D-20, 3.4D-17, 1.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.402713 1 Ne dyz 11 0.519897 1 Ne dxy + 13 0.474692 1 Ne dyy 15 -0.286330 1 Ne dzz + 12 0.276600 1 Ne dxz 10 -0.188362 1 Ne dxx + + Vector 14 Occ=0.000000D+00 E= 2.974131D+00 + MO Center= 2.1D-17, -4.9D-17, 1.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.998736 1 Ne dxz 11 0.861796 1 Ne dxy + 14 -0.653052 1 Ne dyz 10 -0.521251 1 Ne dxx + 15 0.328169 1 Ne dzz 13 0.193082 1 Ne dyy + + Vector 15 Occ=0.000000D+00 E= 5.304288D+00 + MO Center= 1.6D-18, -1.2D-17, -4.7D-18, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.585197 1 Ne s 10 -1.401479 1 Ne dxx + 13 -1.401479 1 Ne dyy 15 -1.401479 1 Ne dzz + 1 -0.438297 1 Ne s 2 0.435758 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 5 3 6 7 8 9 12 + overlap 1.000 1.000 0.753 0.651 0.793 0.973 0.908 0.885 1.000 0.664 + alpha 11 12 13 14 15 + beta 13 11 12 10 15 + overlap 0.591 0.586 0.695 0.697 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.13E-4 2.16E-4 2.18E-4 4.36E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.87E-2 1.90E-2 1.88E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 6.80E-2 6.97E-2 7.10E-2 7.25E-2 7.25E-2 7.25E-2 1.45E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 2.00E-2 2.30E-2 2.40E-2 2.18E-2 2.25E-2 2.35E-2 4.69E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.30E-2 1.47E-2 1.60E-2 1.47E-2 1.50E-2 1.56E-2 3.13E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 5.00E-3 6.25E-3 7.00E-3 6.00E-3 6.17E-3 6.39E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 30 42 50 9.00E-3 9.00E-3 9.00E-3 9.20E-3 9.42E-3 9.79E-3 1.96E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 7.50E-4 1.00E-3 5.20E-4 5.21E-4 5.22E-4 4.75E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.71E-5 3.81E-5 7.63E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 9.02E-4 9.03E-4 9.05E-4 9.05E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 3.16E-3 3.16E-3 3.16E-3 6.32E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 6.80E-2 6.97E-2 7.10E-2 7.31E-2 7.31E-2 7.31E-2 1.46E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.00E-3 4.00E-3 1.89E-3 1.94E-3 1.96E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.50E-3 8.00E-3 8.19E-3 8.23E-3 8.24E-3 8.24E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.70E-2 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.10 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm08-so uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F T F F F 1.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -16068,12 +24781,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M08-SO Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -16085,7 +24798,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16100,7 +24813,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16109,18 +24822,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M08-SO Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -16129,169 +24836,423 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 5.2 + Time prior to 1st pass: 5.2 - Time after variat. SCF: 25.7 - Time prior to 1st pass: 25.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.7383823256 -1.29D+02 6.80D-03 2.03D-02 25.8 - d= 0,ls=0.0,diis 2 -128.7395499597 -1.17D-03 1.17D-03 1.42D-03 25.9 - d= 0,ls=0.0,diis 3 -128.7396208221 -7.09D-05 3.00D-04 1.12D-04 26.0 - d= 0,ls=0.0,diis 4 -128.7396291891 -8.37D-06 2.18D-06 2.30D-09 26.0 - d= 0,ls=0.0,diis 5 -128.7396291893 -2.18D-10 3.44D-07 1.12D-10 26.1 + d= 0,ls=0.0,diis 1 -128.7383823244 -1.29D+02 3.40D-03 5.08D-03 5.3 + 3.40D-03 5.08D-03 + d= 0,ls=0.0,diis 2 -128.7395499585 -1.17D-03 5.84D-04 3.56D-04 5.3 + 5.84D-04 3.56D-04 + d= 0,ls=0.0,diis 3 -128.7396208220 -7.09D-05 1.50D-04 2.80D-05 5.3 + 1.50D-04 2.80D-05 + d= 0,ls=0.0,diis 4 -128.7396291890 -8.37D-06 1.09D-06 5.75D-10 5.3 + 1.09D-06 5.75D-10 + d= 0,ls=0.0,diis 5 -128.7396291892 -2.18D-10 1.72D-07 2.80D-11 5.3 + 1.72D-07 2.80D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.739629189340 - One electron energy = -182.752118778277 - Coulomb energy = 66.345600942797 - Exchange-Corr. energy = -12.333111353860 + Total DFT energy = -128.739629189227 + One electron energy = -182.752118778016 + Coulomb energy = 66.345600942680 + Exchange-Corr. energy = -12.333111353891 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999412565 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.271264D+01 - MO Center= -4.6D-18, 1.1D-17, 7.8D-20, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.271264D+01 + MO Center= 2.9D-18, 1.0D-18, -6.8D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000450 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-2.000171D+00 - MO Center= 1.2D-17, -2.9D-17, -4.1D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-2.000171D+00 + MO Center= -3.8D-17, 2.6D-17, 2.6D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.587510 1 Ne s 3 0.459435 1 Ne s 1 -0.255115 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-8.897889D-01 - MO Center= -6.3D-19, 9.0D-18, 7.0D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-8.897889D-01 + MO Center= 4.2D-17, -4.8D-17, -5.4D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.798785 1 Ne pz 9 0.317012 1 Ne pz - - Vector 4 Occ=2.000000D+00 E=-8.897889D-01 - MO Center= 5.4D-17, 2.6D-17, -8.5D-18, r^2= 3.5D-01 + 4 0.617185 1 Ne px 5 -0.423121 1 Ne py + 6 -0.311781 1 Ne pz 7 0.244941 1 Ne px + 8 -0.167923 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-8.897889D-01 + MO Center= -7.8D-17, 5.7D-17, -5.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.643720 1 Ne py 4 0.492330 1 Ne px - 8 0.255471 1 Ne py 7 0.195390 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-8.897889D-01 - MO Center= 5.5D-18, 5.3D-17, 1.4D-18, r^2= 3.5D-01 + 5 0.592969 1 Ne py 6 -0.535807 1 Ne pz + 8 0.235330 1 Ne py 9 -0.212645 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-8.897889D-01 + MO Center= -3.1D-17, 1.1D-17, -2.4D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.636707 1 Ne px 5 -0.482757 1 Ne py - 7 0.252689 1 Ne px 8 -0.191590 1 Ne py - + 6 0.522360 1 Ne pz 4 0.507724 1 Ne px + 5 0.355686 1 Ne py 9 0.207308 1 Ne pz + 7 0.201499 1 Ne px + Vector 6 Occ=0.000000D+00 E= 1.082616D+00 - MO Center= 1.2D-16, -3.2D-16, -2.7D-16, r^2= 1.1D+00 + MO Center= -7.2D-17, 2.4D-17, -1.1D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.808992 1 Ne py 9 0.641777 1 Ne pz - 5 -0.585624 1 Ne py 6 -0.464578 1 Ne pz - 7 -0.311191 1 Ne px 4 0.225269 1 Ne px - + 8 0.939199 1 Ne py 5 -0.679880 1 Ne py + 7 -0.425094 1 Ne px 9 -0.316838 1 Ne pz + 4 0.307723 1 Ne px 6 0.229357 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 1.082616D+00 - MO Center= -2.3D-16, -2.5D-17, -1.4D-16, r^2= 1.1D+00 + MO Center= -6.6D-17, -4.1D-17, 5.5D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.972006 1 Ne px 4 -0.703628 1 Ne px - 9 0.467313 1 Ne pz 6 -0.338285 1 Ne pz - + 7 0.931275 1 Ne px 4 -0.674143 1 Ne px + 8 0.496493 1 Ne py 5 -0.359408 1 Ne py + 9 0.222279 1 Ne pz 6 -0.160906 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 1.082616D+00 - MO Center= 8.2D-17, 1.6D-16, -1.8D-16, r^2= 1.1D+00 + MO Center= -3.0D-17, -1.9D-17, 1.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.730018 1 Ne pz 8 0.713238 1 Ne py - 6 0.528455 1 Ne pz 5 -0.516308 1 Ne py - 7 0.348642 1 Ne px 4 -0.252380 1 Ne px - + 9 1.006674 1 Ne pz 6 -0.728724 1 Ne pz + 7 -0.339424 1 Ne px 4 0.245707 1 Ne px + 8 0.185973 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.332140D+00 - MO Center= -1.8D-17, 1.1D-16, 4.8D-16, r^2= 9.5D-01 + MO Center= -1.6D-17, -8.9D-17, -8.9D-17, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.693684 1 Ne s 2 -1.459359 1 Ne s 10 -0.580593 1 Ne dxx 13 -0.580593 1 Ne dyy 15 -0.580593 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.988921D+00 - MO Center= 8.2D-17, -8.5D-17, 6.5D-18, r^2= 4.1D-01 + MO Center= -9.9D-17, 7.4D-17, 5.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.303418 1 Ne dyz 11 0.929665 1 Ne dxy - 12 -0.455174 1 Ne dxz 15 0.259063 1 Ne dzz - 13 -0.213644 1 Ne dyy - + 14 1.294555 1 Ne dyz 11 0.904111 1 Ne dxy + 12 -0.436712 1 Ne dxz 10 0.314605 1 Ne dxx + 13 -0.226341 1 Ne dyy + Vector 11 Occ=0.000000D+00 E= 2.988921D+00 - MO Center= -1.0D-16, 1.4D-16, 1.5D-16, r^2= 4.1D-01 + MO Center= 1.2D-16, -6.3D-17, -1.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.048193 1 Ne dxy 14 -0.971324 1 Ne dyz - 15 0.486119 1 Ne dzz 13 -0.430886 1 Ne dyy - 12 0.328283 1 Ne dxz - + 11 1.255503 1 Ne dxy 14 -0.852658 1 Ne dyz + 12 -0.624684 1 Ne dxz 10 -0.286120 1 Ne dxx + 13 0.266411 1 Ne dyy + Vector 12 Occ=0.000000D+00 E= 2.988921D+00 - MO Center= -4.4D-17, -1.9D-17, 2.4D-17, r^2= 4.1D-01 + MO Center= 1.1D-16, 1.4D-17, -7.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.549279 1 Ne dxz 14 0.586850 1 Ne dyz - 11 -0.256135 1 Ne dxy 15 0.247093 1 Ne dzz - 10 -0.164078 1 Ne dxx - + 12 1.378238 1 Ne dxz 11 0.602326 1 Ne dxy + 13 0.444118 1 Ne dyy 15 -0.392890 1 Ne dzz + 14 0.170904 1 Ne dyz + Vector 13 Occ=0.000000D+00 E= 2.988921D+00 - MO Center= 5.9D-17, 5.6D-17, 4.1D-17, r^2= 4.1D-01 + MO Center= 2.3D-16, 9.0D-17, 7.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.893279 1 Ne dxy 15 -0.795235 1 Ne dzz - 12 0.533644 1 Ne dxz 10 0.468423 1 Ne dxx - 13 0.326812 1 Ne dyy - + 10 0.853888 1 Ne dxx 14 -0.753580 1 Ne dyz + 13 -0.586962 1 Ne dyy 11 0.267331 1 Ne dxy + 12 0.266189 1 Ne dxz 15 -0.266926 1 Ne dzz + Vector 14 Occ=0.000000D+00 E= 2.988921D+00 - MO Center= 1.1D-16, 8.5D-17, -1.2D-17, r^2= 4.1D-01 + MO Center= -4.3D-19, 6.5D-17, -3.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.865185 1 Ne dxx 13 -0.809318 1 Ne dyy - 11 -0.416488 1 Ne dxy - + 15 0.875334 1 Ne dzz 12 0.669819 1 Ne dxz + 13 -0.579681 1 Ne dyy 11 0.414768 1 Ne dxy + 10 -0.295653 1 Ne dxx + Vector 15 Occ=0.000000D+00 E= 5.344671D+00 - MO Center= -1.2D-18, 2.2D-17, 4.2D-17, r^2= 5.4D-01 + MO Center= -9.1D-18, 1.5D-17, -3.8D-18, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.590094 1 Ne s 10 -1.402483 1 Ne dxx 13 -1.402483 1 Ne dyy 15 -1.402483 1 Ne dzz 1 -0.439349 1 Ne s 2 0.433496 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.271264D+01 + MO Center= 6.7D-19, 5.9D-19, -4.1D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000450 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-2.000171D+00 + MO Center= 4.9D-17, -2.6D-17, -5.1D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.587510 1 Ne s 3 0.459435 1 Ne s + 1 -0.255115 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-8.897889D-01 + MO Center= -9.7D-19, 9.9D-18, 7.4D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.757830 1 Ne px 7 0.300758 1 Ne px + 6 0.210443 1 Ne pz 5 0.196375 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-8.897889D-01 + MO Center= 3.1D-17, -4.8D-17, 5.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.655401 1 Ne pz 5 -0.473376 1 Ne py + 9 0.260107 1 Ne pz 8 -0.187868 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-8.897889D-01 + MO Center= -5.0D-17, 1.1D-16, 6.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.628099 1 Ne py 6 0.428158 1 Ne pz + 4 -0.281654 1 Ne px 8 0.249272 1 Ne py + 9 0.169922 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 1.082616D+00 + MO Center= -9.5D-18, -3.2D-17, 3.2D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.968288 1 Ne py 5 -0.700937 1 Ne py + 7 0.400437 1 Ne px 4 -0.289874 1 Ne px + 9 -0.255450 1 Ne pz 6 0.184919 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.082616D+00 + MO Center= -1.8D-16, 7.8D-17, -3.1D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.849946 1 Ne pz 7 0.662058 1 Ne px + 6 -0.615270 1 Ne pz 4 -0.479259 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 1.082616D+00 + MO Center= 2.2D-16, -2.0D-16, -1.6D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.751343 1 Ne px 9 -0.612799 1 Ne pz + 4 -0.543892 1 Ne px 8 -0.472385 1 Ne py + 6 0.443601 1 Ne pz 5 0.341956 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.332140D+00 + MO Center= 3.8D-17, 1.6D-16, 6.5D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.693684 1 Ne s 2 -1.459359 1 Ne s + 10 -0.580593 1 Ne dxx 13 -0.580593 1 Ne dyy + 15 -0.580593 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.988921D+00 + MO Center= -5.7D-17, 1.5D-17, 6.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.290772 1 Ne dxy 12 0.641406 1 Ne dxz + 15 -0.449909 1 Ne dzz 13 0.430397 1 Ne dyy + 14 0.382655 1 Ne dyz + + Vector 11 Occ=0.000000D+00 E= 2.988921D+00 + MO Center= 9.9D-18, 2.6D-17, 6.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.355101 1 Ne dxz 15 0.568132 1 Ne dzz + 13 -0.414537 1 Ne dyy 14 -0.341016 1 Ne dyz + 10 -0.153595 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 2.988921D+00 + MO Center= 3.1D-17, -8.3D-17, -1.0D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.207528 1 Ne dyz 15 0.565300 1 Ne dzz + 11 0.544913 1 Ne dxy 12 -0.490468 1 Ne dxz + 13 -0.389535 1 Ne dyy 10 -0.175765 1 Ne dxx + + Vector 13 Occ=0.000000D+00 E= 2.988921D+00 + MO Center= 1.6D-17, 1.7D-16, -1.3D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.130992 1 Ne dyz 11 -0.987701 1 Ne dxy + 12 0.715178 1 Ne dxz 15 -0.279016 1 Ne dzz + + Vector 14 Occ=0.000000D+00 E= 2.988921D+00 + MO Center= -7.5D-17, 1.3D-16, 8.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.963283 1 Ne dxx 13 -0.685084 1 Ne dyy + 15 -0.278199 1 Ne dzz 11 0.224559 1 Ne dxy + + Vector 15 Occ=0.000000D+00 E= 5.344671D+00 + MO Center= 1.4D-17, 2.1D-18, 5.4D-18, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.590094 1 Ne s 10 -1.402483 1 Ne dxx + 13 -1.402483 1 Ne dyy 15 -1.402483 1 Ne dzz + 1 -0.439349 1 Ne s 2 0.433496 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 6 8 9 12 + overlap 1.000 1.000 0.872 0.974 0.859 0.705 0.685 0.825 1.000 0.745 + alpha 11 12 13 14 15 + beta 13 10 14 11 15 + overlap 0.886 0.820 0.886 0.839 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.66E-4 2.67E-4 2.68E-4 5.36E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 6.90E-2 7.05E-2 7.20E-2 7.27E-2 7.27E-2 7.27E-2 1.45E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 2.10E-2 2.25E-2 2.50E-2 2.18E-2 2.25E-2 2.33E-2 4.65E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.20E-2 1.45E-2 1.70E-2 1.47E-2 1.53E-2 1.62E-2 3.24E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 3.00E-3 5.00E-3 8.00E-3 6.01E-3 6.16E-3 6.31E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 30 42 50 7.00E-3 9.50E-3 1.20E-2 9.18E-3 9.41E-3 9.85E-3 1.97E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 9.99E-4 1.00E-3 5.22E-4 5.23E-4 5.25E-4 4.77E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.97E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.88E-4 8.90E-4 8.92E-4 8.92E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 3.14E-3 3.14E-3 3.14E-3 6.29E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.00E-2 7.15E-2 7.30E-2 7.33E-2 7.33E-2 7.33E-2 1.47E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 5.00E-4 1.00E-3 1.87E-3 1.93E-3 1.95E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.00E-3 8.00E-3 8.17E-3 8.21E-3 8.22E-3 8.22E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.60E-2 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.10 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm11 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F T F F F 1.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -16309,12 +25270,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M11 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -16326,7 +25287,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16341,7 +25302,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16350,18 +25311,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -16370,170 +25325,415 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 5.3 + Time prior to 1st pass: 5.3 - Time after variat. SCF: 26.2 - Time prior to 1st pass: 26.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9037669238 -1.29D+02 3.67D-03 8.54D-03 26.3 - d= 0,ls=0.0,diis 2 -128.9043471892 -5.80D-04 8.55D-04 1.40D-03 26.4 - d= 0,ls=0.0,diis 3 -128.9044186086 -7.14D-05 1.43D-04 1.85D-05 26.4 - d= 0,ls=0.0,diis 4 -128.9044203666 -1.76D-06 1.15D-05 1.05D-07 26.5 - d= 0,ls=0.0,diis 5 -128.9044203732 -6.59D-09 6.48D-07 1.23D-10 26.6 + d= 0,ls=0.0,diis 1 -128.9037669221 -1.29D+02 1.84D-03 2.14D-03 5.4 + 1.84D-03 2.14D-03 + d= 0,ls=0.0,diis 2 -128.9043471875 -5.80D-04 4.28D-04 3.50D-04 5.4 + 4.28D-04 3.50D-04 + d= 0,ls=0.0,diis 3 -128.9044186084 -7.14D-05 7.16D-05 4.61D-06 5.4 + 7.16D-05 4.61D-06 + d= 0,ls=0.0,diis 4 -128.9044203665 -1.76D-06 5.77D-06 2.62D-08 5.4 + 5.77D-06 2.62D-08 + d= 0,ls=0.0,diis 5 -128.9044203731 -6.59D-09 3.24D-07 3.08D-11 5.4 + 3.24D-07 3.08D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.904420373168 - One electron energy = -182.743246209990 - Coulomb energy = 66.333715948609 - Exchange-Corr. energy = -12.494890111786 + Total DFT energy = -128.904420373053 + One electron energy = -182.743246209956 + Coulomb energy = 66.333715948758 + Exchange-Corr. energy = -12.494890111855 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999415737 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.282401D+01 - MO Center= -5.4D-19, 6.1D-18, 4.0D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.282401D+01 + MO Center= -5.2D-18, -3.6D-18, -1.2D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000433 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.987716D+00 - MO Center= -2.9D-17, -5.2D-17, -1.6D-16, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.987716D+00 + MO Center= 7.0D-17, -4.3D-17, 4.5D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.578223 1 Ne s 3 0.484756 1 Ne s 1 -0.256158 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-8.974337D-01 - MO Center= -1.0D-16, 1.2D-16, 1.2D-16, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-8.974337D-01 + MO Center= -3.5D-17, 2.9D-17, -2.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.600138 1 Ne py 6 0.533464 1 Ne pz - 8 0.237315 1 Ne py 9 0.210950 1 Ne pz - - Vector 4 Occ=2.000000D+00 E=-8.974337D-01 - MO Center= 1.3D-17, -1.0D-16, 1.4D-17, r^2= 3.5D-01 + 5 0.533426 1 Ne py 6 -0.521745 1 Ne pz + 4 -0.318520 1 Ne px 8 0.210935 1 Ne py + 9 -0.206316 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-8.974337D-01 + MO Center= -2.1D-17, 4.0D-19, -8.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.528665 1 Ne px 6 0.507163 1 Ne pz - 5 -0.348591 1 Ne py 7 0.209052 1 Ne px - 9 0.200550 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-8.974337D-01 - MO Center= -1.7D-17, -1.3D-17, -2.2D-17, r^2= 3.5D-01 + 6 0.621036 1 Ne pz 5 0.435926 1 Ne py + 4 -0.287227 1 Ne px 9 0.245579 1 Ne pz + 8 0.172380 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-8.974337D-01 + MO Center= -4.3D-18, 2.6D-17, -6.0D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.604370 1 Ne px 5 0.420161 1 Ne py - 6 -0.341201 1 Ne pz 7 0.238989 1 Ne px - 8 0.166146 1 Ne py - + 4 0.688667 1 Ne px 5 0.428534 1 Ne py + 7 0.272322 1 Ne px 8 0.169457 1 Ne py + Vector 6 Occ=0.000000D+00 E= 1.077862D+00 - MO Center= 1.4D-17, -8.9D-17, -9.2D-17, r^2= 1.1D+00 + MO Center= 1.8D-16, 3.5D-17, 2.6D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.883825 1 Ne py 5 -0.639079 1 Ne py - 9 0.618036 1 Ne pz 6 -0.446891 1 Ne pz - + 9 0.974083 1 Ne pz 6 -0.704343 1 Ne pz + 7 0.456416 1 Ne px 4 -0.330026 1 Ne px + Vector 7 Occ=0.000000D+00 E= 1.077862D+00 - MO Center= 1.8D-16, 1.9D-16, -2.7D-16, r^2= 1.1D+00 + MO Center= -1.8D-17, 5.9D-17, 2.8D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.793152 1 Ne pz 6 -0.573515 1 Ne pz - 8 -0.540410 1 Ne py 7 -0.492577 1 Ne px - 5 0.390762 1 Ne py 4 0.356174 1 Ne px - + 7 0.857246 1 Ne px 4 -0.619860 1 Ne px + 8 -0.549842 1 Ne py 5 0.397581 1 Ne py + 9 -0.355766 1 Ne pz 6 0.257249 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 1.077862D+00 - MO Center= 1.7D-16, -6.8D-17, 4.7D-17, r^2= 1.1D+00 + MO Center= -6.4D-17, -4.6D-17, -2.3D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.959418 1 Ne px 4 -0.693739 1 Ne px - 9 0.390778 1 Ne pz 8 -0.300959 1 Ne py - 6 -0.282565 1 Ne pz 5 0.217618 1 Ne py - + 8 0.924569 1 Ne py 5 -0.668540 1 Ne py + 7 0.469660 1 Ne px 4 -0.339603 1 Ne px + 9 -0.297252 1 Ne pz 6 0.214938 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.343104D+00 - MO Center= -4.4D-16, -3.0D-17, 2.8D-16, r^2= 9.4D-01 + MO Center= -1.3D-16, -6.2D-17, -4.2D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.663735 1 Ne s 2 -1.467822 1 Ne s 10 -0.566358 1 Ne dxx 13 -0.566358 1 Ne dyy 15 -0.566358 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.986984D+00 - MO Center= 5.4D-17, -1.0D-16, -3.0D-17, r^2= 4.1D-01 + MO Center= 5.6D-17, -1.5D-16, -1.3D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.976968 1 Ne dyy 15 -0.609737 1 Ne dzz - 10 -0.367231 1 Ne dxx 11 -0.249243 1 Ne dxy - + 14 1.666234 1 Ne dyz 12 -0.352199 1 Ne dxz + 11 -0.204550 1 Ne dxy + Vector 11 Occ=0.000000D+00 E= 2.986984D+00 - MO Center= -4.5D-17, 8.6D-17, 1.3D-17, r^2= 4.1D-01 + MO Center= -9.1D-17, 2.4D-16, -1.0D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.664221 1 Ne dxy 12 0.355468 1 Ne dxz - 14 0.181011 1 Ne dyz - + 11 1.631764 1 Ne dxy 15 0.287565 1 Ne dzz + 14 0.266777 1 Ne dyz 13 -0.196242 1 Ne dyy + Vector 12 Occ=0.000000D+00 E= 2.986984D+00 - MO Center= -2.1D-17, 1.6D-17, 1.8D-16, r^2= 4.1D-01 + MO Center= -1.5D-16, -1.6D-17, -1.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.376821 1 Ne dxz 10 0.546860 1 Ne dxx - 15 -0.443547 1 Ne dzz 14 -0.247924 1 Ne dyz - 11 -0.173124 1 Ne dxy - + 10 0.872787 1 Ne dxx 13 -0.814878 1 Ne dyy + 12 0.256393 1 Ne dxz 14 0.242652 1 Ne dyz + Vector 13 Occ=0.000000D+00 E= 2.986984D+00 - MO Center= 2.6D-17, 2.0D-17, -8.4D-17, r^2= 4.1D-01 + MO Center= 5.7D-18, 3.9D-17, 3.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.952090 1 Ne dxz 10 -0.740590 1 Ne dxx - 15 0.654784 1 Ne dzz 11 -0.300757 1 Ne dxy - 14 -0.184155 1 Ne dyz - + 12 1.626948 1 Ne dxz 13 0.277558 1 Ne dyy + 14 0.277202 1 Ne dyz 15 -0.244473 1 Ne dzz + Vector 14 Occ=0.000000D+00 E= 2.986984D+00 - MO Center= -1.0D-18, -4.1D-17, -6.5D-17, r^2= 4.1D-01 + MO Center= 8.5D-17, 7.1D-17, 1.6D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.690404 1 Ne dyz 12 0.265054 1 Ne dxz - 11 -0.218675 1 Ne dxy - + 15 0.921674 1 Ne dzz 11 -0.527257 1 Ne dxy + 10 -0.473159 1 Ne dxx 13 -0.448515 1 Ne dyy + 12 0.395184 1 Ne dxz + Vector 15 Occ=0.000000D+00 E= 5.289850D+00 - MO Center= -1.3D-17, 6.3D-18, 1.7D-17, r^2= 5.5D-01 + MO Center= 1.0D-17, -1.6D-17, -7.4D-18, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.616320 1 Ne s 10 -1.408394 1 Ne dxx 13 -1.408394 1 Ne dyy 15 -1.408394 1 Ne dzz 1 -0.438880 1 Ne s 2 0.417097 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.282401D+01 + MO Center= 1.0D-17, 1.7D-18, -4.0D-20, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000433 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.987716D+00 + MO Center= -3.6D-18, 2.5D-17, 4.8D-18, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.578223 1 Ne s 3 0.484756 1 Ne s + 1 -0.256158 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-8.974337D-01 + MO Center= -2.3D-17, -2.9D-17, -6.7D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.790184 1 Ne py 8 0.312466 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-8.974337D-01 + MO Center= 1.3D-17, -7.8D-17, 1.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.762115 1 Ne pz 9 0.301366 1 Ne pz + 4 -0.232612 1 Ne px 5 0.152610 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-8.974337D-01 + MO Center= -1.0D-17, 1.5D-18, 4.7D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.763762 1 Ne px 7 0.302018 1 Ne px + 6 0.253669 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 1.077862D+00 + MO Center= 1.3D-16, 1.8D-16, 1.9D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.927444 1 Ne py 5 -0.670619 1 Ne py + 7 0.402269 1 Ne px 9 0.376557 1 Ne pz + 4 -0.290874 1 Ne px 6 -0.272282 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.077862D+00 + MO Center= -1.0D-17, 2.5D-17, -4.0D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.888821 1 Ne px 4 -0.642692 1 Ne px + 8 -0.517609 1 Ne py 5 0.374274 1 Ne py + 9 0.325338 1 Ne pz 6 -0.235246 1 Ne pz + + Vector 8 Occ=0.000000D+00 E= 1.077862D+00 + MO Center= -1.0D-17, 3.4D-17, -6.4D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.957145 1 Ne pz 6 -0.692096 1 Ne pz + 7 -0.460373 1 Ne px 4 0.332888 1 Ne px + 8 -0.188934 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.343104D+00 + MO Center= -8.7D-17, -2.7D-16, -6.9D-18, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.663735 1 Ne s 2 -1.467822 1 Ne s + 10 -0.566358 1 Ne dxx 13 -0.566358 1 Ne dyy + 15 -0.566358 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.986984D+00 + MO Center= -1.6D-16, -1.1D-16, -6.0D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.960686 1 Ne dyy 10 -0.612570 1 Ne dxx + 14 0.359507 1 Ne dyz 15 -0.348115 1 Ne dzz + 12 -0.165893 1 Ne dxz + + Vector 11 Occ=0.000000D+00 E= 2.986984D+00 + MO Center= -4.7D-18, -1.6D-16, 6.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.629033 1 Ne dyz 11 -0.404952 1 Ne dxy + 10 0.217352 1 Ne dxx 13 -0.181428 1 Ne dyy + + Vector 12 Occ=0.000000D+00 E= 2.986984D+00 + MO Center= 1.6D-16, 2.3D-18, 6.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.912913 1 Ne dzz 10 -0.756147 1 Ne dxx + 12 0.327206 1 Ne dxz 14 0.182418 1 Ne dyz + 13 -0.156766 1 Ne dyy + + Vector 13 Occ=0.000000D+00 E= 2.986984D+00 + MO Center= -3.2D-17, -3.7D-17, -1.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.682075 1 Ne dxy 14 0.401247 1 Ne dyz + + Vector 14 Occ=0.000000D+00 E= 2.986984D+00 + MO Center= 2.5D-17, 4.3D-19, -5.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.685643 1 Ne dxz 15 -0.207083 1 Ne dzz + 14 -0.150762 1 Ne dyz + + Vector 15 Occ=0.000000D+00 E= 5.289850D+00 + MO Center= 1.6D-19, 1.9D-17, -6.0D-18, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.616320 1 Ne s 10 -1.408394 1 Ne dxx + 13 -1.408394 1 Ne dyy 15 -1.408394 1 Ne dzz + 1 -0.438880 1 Ne s 2 0.417097 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 8 7 6 9 11 + overlap 1.000 1.000 0.661 0.922 0.739 0.607 0.800 0.803 1.000 0.891 + alpha 11 12 13 14 15 + beta 13 10 14 12 15 + overlap 0.944 0.847 0.958 0.895 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.13E-4 2.16E-4 2.17E-4 4.34E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.77E-2 1.90E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.20E-2 7.22E-2 7.30E-2 7.32E-2 7.32E-2 7.32E-2 1.46E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 2.10E-2 2.25E-2 2.40E-2 2.20E-2 2.25E-2 2.33E-2 4.66E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.20E-2 1.50E-2 1.80E-2 1.45E-2 1.52E-2 1.58E-2 3.16E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 8.00E-3 9.00E-3 1.00E-2 6.09E-3 6.21E-3 6.33E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 30 42 50 7.00E-3 9.00E-3 1.20E-2 9.07E-3 9.42E-3 9.85E-3 1.97E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 5.17E-4 5.20E-4 5.22E-4 4.75E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.73E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.88E-4 8.89E-4 8.90E-4 8.90E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 3.14E-3 3.14E-3 3.14E-3 6.28E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.20E-2 7.22E-2 7.30E-2 7.38E-2 7.38E-2 7.38E-2 1.48E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 1.88E-3 1.94E-3 1.96E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 5.50E-3 8.00E-3 7.97E-3 8.01E-3 8.02E-3 8.02E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.60E-2 0.10 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.10 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm11-l uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F T F F F 1.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -16551,12 +25751,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M11-L Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -16568,7 +25768,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16583,7 +25783,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16592,18 +25792,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11-L Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -16612,164 +25806,420 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 5.5 + Time prior to 1st pass: 5.5 - Time after variat. SCF: 26.7 - Time prior to 1st pass: 26.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.4513981521 -1.28D+02 9.69D-03 5.99D-02 26.8 - d= 0,ls=0.0,diis 2 -128.4540030037 -2.60D-03 1.44D-03 1.65D-03 26.9 - d= 0,ls=0.0,diis 3 -128.4540657193 -6.27D-05 2.65D-04 9.63D-05 26.9 - d= 0,ls=0.0,diis 4 -128.4540726254 -6.91D-06 1.21D-05 2.80D-07 27.0 - d= 0,ls=0.0,diis 5 -128.4540726390 -1.36D-08 8.62D-08 1.21D-11 27.1 + d= 0,ls=0.0,diis 1 -128.4513981512 -1.28D+02 4.84D-03 1.50D-02 5.5 + 4.84D-03 1.50D-02 + d= 0,ls=0.0,diis 2 -128.4540030027 -2.60D-03 7.22D-04 4.13D-04 5.5 + 7.22D-04 4.13D-04 + d= 0,ls=0.0,diis 3 -128.4540657192 -6.27D-05 1.32D-04 2.41D-05 5.5 + 1.32D-04 2.41D-05 + d= 0,ls=0.0,diis 4 -128.4540726252 -6.91D-06 6.05D-06 7.00D-08 5.5 + 6.05D-06 7.00D-08 + d= 0,ls=0.0,diis 5 -128.4540726389 -1.36D-08 4.31D-08 3.01D-12 5.5 + 4.31D-08 3.01D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.454072638990 - One electron energy = -182.778394639464 - Coulomb energy = 66.378700245671 - Exchange-Corr. energy = -12.054378245197 + Total DFT energy = -128.454072638879 + One electron energy = -182.778394639275 + Coulomb energy = 66.378700245638 + Exchange-Corr. energy = -12.054378245242 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999416826 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.276664D+01 - MO Center= -5.0D-19, 2.0D-18, 2.1D-19, r^2= 9.4D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.276664D+01 + MO Center= -1.6D-18, -2.8D-18, 1.4D-18, r^2= 9.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000858 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-2.042026D+00 - MO Center= -2.2D-17, -3.1D-17, -2.2D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-2.042026D+00 + MO Center= -1.7D-17, 2.5D-17, 1.4D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.589618 1 Ne s 3 0.440289 1 Ne s 1 -0.252717 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-8.928967D-01 - MO Center= 7.8D-18, 1.4D-17, -2.3D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-8.928967D-01 + MO Center= 9.2D-18, -3.1D-18, 9.2D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.811376 1 Ne pz 9 0.320530 1 Ne pz - - Vector 4 Occ=2.000000D+00 E=-8.928967D-01 - MO Center= 1.1D-16, 7.7D-17, 6.1D-17, r^2= 3.5D-01 + 6 0.639112 1 Ne pz 5 0.356969 1 Ne py + 4 -0.350161 1 Ne px 9 0.252479 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-8.928967D-01 + MO Center= 5.2D-17, -7.2D-17, 1.9D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.780531 1 Ne px 7 0.308345 1 Ne px - 5 0.221625 1 Ne py - - Vector 5 Occ=2.000000D+00 E=-8.928967D-01 - MO Center= -4.4D-17, 1.5D-16, -1.3D-17, r^2= 3.5D-01 + 4 0.634262 1 Ne px 6 0.462452 1 Ne pz + 7 0.250562 1 Ne px 5 -0.205802 1 Ne py + 9 0.182690 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-8.928967D-01 + MO Center= 1.6D-17, 2.5D-17, -2.0D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.780632 1 Ne py 8 0.308385 1 Ne py - 4 -0.221590 1 Ne px - + 5 0.699087 1 Ne py 4 0.365518 1 Ne px + 8 0.276171 1 Ne py 6 -0.190205 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 1.138456D+00 - MO Center= 1.3D-16, 1.4D-16, 3.0D-16, r^2= 1.1D+00 + MO Center= 4.7D-18, -9.4D-17, -1.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.980919 1 Ne pz 6 -0.709070 1 Ne pz - 8 0.435063 1 Ne py 5 -0.314491 1 Ne py - + 8 0.748996 1 Ne py 7 0.554309 1 Ne px + 5 -0.541421 1 Ne py 9 0.543756 1 Ne pz + 4 -0.400690 1 Ne px 6 -0.393061 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 1.138456D+00 - MO Center= -2.7D-16, -6.7D-17, -1.5D-17, r^2= 1.1D+00 + MO Center= -6.4D-17, -1.9D-17, 3.3D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.056252 1 Ne px 4 -0.763525 1 Ne px - 9 -0.177508 1 Ne pz - + 9 0.807113 1 Ne pz 7 -0.713542 1 Ne px + 6 -0.583433 1 Ne pz 4 0.515793 1 Ne px + Vector 8 Occ=0.000000D+00 E= 1.138456D+00 - MO Center= 1.2D-16, -3.4D-16, 1.0D-16, r^2= 1.1D+00 + MO Center= -1.7D-16, 1.8D-16, -1.3D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.978722 1 Ne py 5 -0.707482 1 Ne py - 9 -0.412568 1 Ne pz 6 0.298230 1 Ne pz - 7 -0.189248 1 Ne px - + 8 0.774325 1 Ne py 7 -0.589511 1 Ne px + 5 -0.559731 1 Ne py 9 -0.465640 1 Ne pz + 4 0.426136 1 Ne px 6 0.336594 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.382418D+00 - MO Center= 2.6D-16, 1.8D-16, -4.8D-16, r^2= 9.5D-01 + MO Center= 2.6D-16, -4.6D-17, 1.0D-16, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.691948 1 Ne s 2 -1.458223 1 Ne s 10 -0.578903 1 Ne dxx 13 -0.578903 1 Ne dyy 15 -0.578903 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 3.015222D+00 - MO Center= 3.7D-17, 1.8D-16, 1.3D-17, r^2= 4.1D-01 + MO Center= -1.3D-17, 9.1D-17, 4.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.895066 1 Ne dzz 14 -0.740400 1 Ne dyz - 13 -0.549448 1 Ne dyy 10 -0.345619 1 Ne dxx - + 14 0.974989 1 Ne dyz 10 -0.765700 1 Ne dxx + 13 0.611056 1 Ne dyy 12 -0.243784 1 Ne dxz + 15 0.154645 1 Ne dzz 11 0.150877 1 Ne dxy + Vector 11 Occ=0.000000D+00 E= 3.015222D+00 - MO Center= -2.1D-16, 2.2D-16, 2.7D-16, r^2= 4.1D-01 + MO Center= -1.2D-16, -8.5D-17, 5.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.473343 1 Ne dxz 11 0.842620 1 Ne dxy - 14 0.208262 1 Ne dyz 13 -0.158991 1 Ne dyy - + 11 1.018912 1 Ne dxy 12 -0.879131 1 Ne dxz + 14 0.739888 1 Ne dyz 13 -0.412437 1 Ne dyy + 10 0.387327 1 Ne dxx + Vector 12 Occ=0.000000D+00 E= 3.015222D+00 - MO Center= 6.9D-19, 8.6D-17, -1.3D-16, r^2= 4.1D-01 + MO Center= -1.0D-16, -2.1D-19, 7.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.531687 1 Ne dyz 15 0.388306 1 Ne dzz - 13 -0.359846 1 Ne dyy 12 -0.294678 1 Ne dxz - + 14 0.929547 1 Ne dyz 12 0.839878 1 Ne dxz + 15 -0.669282 1 Ne dzz 10 0.470412 1 Ne dxx + 13 0.198870 1 Ne dyy + Vector 13 Occ=0.000000D+00 E= 3.015222D+00 - MO Center= -1.2D-17, 1.5D-16, 2.7D-17, r^2= 4.1D-01 + MO Center= 9.5D-17, 3.1D-17, 8.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.930893 1 Ne dxx 13 -0.729113 1 Ne dyy - 14 -0.247902 1 Ne dyz 12 -0.236240 1 Ne dxz - 15 -0.201780 1 Ne dzz - + 12 0.970577 1 Ne dxz 15 0.718690 1 Ne dzz + 13 -0.588949 1 Ne dyy 14 0.544762 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 3.015222D+00 - MO Center= -1.8D-16, 8.6D-17, -5.7D-17, r^2= 4.1D-01 + MO Center= -7.1D-17, -8.2D-17, -2.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.509981 1 Ne dxy 12 -0.824515 1 Ne dxz - + 11 1.387538 1 Ne dxy 12 0.721307 1 Ne dxz + 14 -0.584071 1 Ne dyz 13 0.264759 1 Ne dyy + 10 -0.159875 1 Ne dxx + Vector 15 Occ=0.000000D+00 E= 5.386041D+00 - MO Center= 1.0D-17, 2.3D-18, 3.1D-17, r^2= 5.4D-01 + MO Center= -1.2D-17, 8.9D-18, 5.5D-19, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.595214 1 Ne s 10 -1.403027 1 Ne dxx 13 -1.403027 1 Ne dyy 15 -1.403027 1 Ne dzz 1 -0.439794 1 Ne s 2 0.434460 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.276664D+01 + MO Center= -7.8D-18, 1.3D-18, -4.8D-19, r^2= 9.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000858 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-2.042026D+00 + MO Center= 1.4D-17, -3.4D-17, -7.6D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.589618 1 Ne s 3 0.440289 1 Ne s + 1 -0.252717 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-8.928967D-01 + MO Center= 4.4D-17, 4.1D-18, 6.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.725744 1 Ne pz 5 -0.345800 1 Ne py + 9 0.286702 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-8.928967D-01 + MO Center= 1.2D-16, 2.6D-17, 1.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.600799 1 Ne px 5 0.451213 1 Ne py + 6 0.306516 1 Ne pz 7 0.237343 1 Ne px + 8 0.178250 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-8.928967D-01 + MO Center= -1.1D-16, 9.9D-17, -1.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.579080 1 Ne py 4 0.534156 1 Ne px + 8 -0.228763 1 Ne py 7 0.211016 1 Ne px + 6 -0.194547 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 1.138456D+00 + MO Center= 1.0D-16, -1.7D-16, 5.7D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.044622 1 Ne py 5 -0.755119 1 Ne py + 9 0.257504 1 Ne pz 6 -0.186140 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.138456D+00 + MO Center= 8.7D-17, 9.3D-17, -4.7D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.995205 1 Ne pz 6 -0.719397 1 Ne pz + 7 -0.317502 1 Ne px 8 -0.269601 1 Ne py + 4 0.229510 1 Ne px 5 0.194885 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 1.138456D+00 + MO Center= -2.4D-16, -1.2D-17, -1.1D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.027977 1 Ne px 4 -0.743086 1 Ne px + 9 0.327389 1 Ne pz 6 -0.236657 1 Ne pz + + Vector 9 Occ=0.000000D+00 E= 1.382418D+00 + MO Center= 1.5D-16, 7.1D-17, 7.0D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.691948 1 Ne s 2 -1.458223 1 Ne s + 10 -0.578903 1 Ne dxx 13 -0.578903 1 Ne dyy + 15 -0.578903 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 3.015222D+00 + MO Center= -7.7D-17, -6.6D-17, 1.3D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.922520 1 Ne dzz 11 -0.573217 1 Ne dxy + 13 -0.471053 1 Ne dyy 10 -0.451467 1 Ne dxx + 12 -0.335170 1 Ne dxz + + Vector 11 Occ=0.000000D+00 E= 3.015222D+00 + MO Center= -1.3D-17, 1.7D-16, 5.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.018019 1 Ne dxy 14 -0.666921 1 Ne dyz + 13 -0.621435 1 Ne dyy 12 0.590724 1 Ne dxz + 10 0.364000 1 Ne dxx 15 0.257435 1 Ne dzz + + Vector 12 Occ=0.000000D+00 E= 3.015222D+00 + MO Center= -1.3D-16, 1.1D-16, -6.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.230428 1 Ne dyz 10 0.613365 1 Ne dxx + 13 -0.573343 1 Ne dyy 11 -0.234974 1 Ne dxy + + Vector 13 Occ=0.000000D+00 E= 3.015222D+00 + MO Center= 3.1D-16, 4.9D-17, 8.1D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.587723 1 Ne dxz 11 -0.526306 1 Ne dxy + 14 0.329882 1 Ne dyz 10 -0.176237 1 Ne dxx + + Vector 14 Occ=0.000000D+00 E= 3.015222D+00 + MO Center= -1.5D-16, -1.4D-17, -9.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.141424 1 Ne dxy 14 0.962742 1 Ne dyz + 10 -0.506365 1 Ne dxx 15 0.268786 1 Ne dzz + 13 0.237578 1 Ne dyy + + Vector 15 Occ=0.000000D+00 E= 5.386041D+00 + MO Center= -1.1D-17, -1.2D-17, 1.1D-17, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.595214 1 Ne s 10 -1.403027 1 Ne dxx + 13 -1.403027 1 Ne dyy 15 -1.403027 1 Ne dzz + 1 -0.439794 1 Ne s 2 0.434460 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 4 6 7 8 9 14 + overlap 1.000 1.000 0.787 0.653 0.724 0.754 0.898 0.653 1.000 0.752 + alpha 11 12 13 14 15 + beta 13 10 13 11 15 + overlap 0.629 0.711 0.597 0.576 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.21E-4 2.23E-4 2.24E-4 4.49E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 6.90E-2 7.02E-2 7.10E-2 7.33E-2 7.33E-2 7.33E-2 1.47E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 2.20E-2 2.27E-2 2.40E-2 2.18E-2 2.25E-2 2.35E-2 4.69E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.40E-2 1.50E-2 1.60E-2 1.47E-2 1.51E-2 1.60E-2 3.21E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 5.00E-3 6.50E-3 7.00E-3 6.00E-3 6.16E-3 6.38E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 30 42 50 7.00E-3 8.75E-3 1.20E-2 9.23E-3 9.43E-3 9.80E-3 1.96E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.20E-4 5.20E-4 5.20E-4 4.73E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.73E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.75E-3 2.00E-3 8.98E-4 9.00E-4 9.03E-4 9.03E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.15E-3 3.15E-3 3.16E-3 6.31E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.00E-2 7.12E-2 7.20E-2 7.39E-2 7.39E-2 7.39E-2 1.48E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.50E-3 4.00E-3 1.89E-3 1.94E-3 1.96E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.75E-3 8.00E-3 8.09E-3 8.13E-3 8.14E-3 8.14E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.10 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + Bc95 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -16787,12 +26237,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + B95 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -16804,7 +26254,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16819,7 +26269,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16828,18 +26278,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B95 Correlation (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.4708298) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -16848,164 +26292,418 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 5.6 + Time prior to 1st pass: 5.6 - Time after variat. SCF: 27.2 - Time prior to 1st pass: 27.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.8951625410 -1.29D+02 2.69D-03 4.31D-03 27.3 - d= 0,ls=0.0,diis 2 -128.8954110965 -2.49D-04 7.30D-04 9.25D-04 27.4 - d= 0,ls=0.0,diis 3 -128.8954711774 -6.01D-05 5.32D-05 1.64D-06 27.4 - d= 0,ls=0.0,diis 4 -128.8954712874 -1.10D-07 1.79D-06 7.23D-09 27.5 + d= 0,ls=0.0,diis 1 -128.8951625401 -1.29D+02 1.35D-03 1.08D-03 5.6 + 1.35D-03 1.08D-03 + d= 0,ls=0.0,diis 2 -128.8954110956 -2.49D-04 3.65D-04 2.31D-04 5.6 + 3.65D-04 2.31D-04 + d= 0,ls=0.0,diis 3 -128.8954711765 -6.01D-05 2.66D-05 4.10D-07 5.6 + 2.66D-05 4.10D-07 + d= 0,ls=0.0,diis 4 -128.8954712865 -1.10D-07 8.95D-07 1.81D-09 5.6 + 8.95D-07 1.81D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.895471287375 - One electron energy = -182.700796328828 - Coulomb energy = 66.285290751779 - Exchange-Corr. energy = -12.479965710326 + Total DFT energy = -128.895471286476 + One electron energy = -182.700796339165 + Coulomb energy = 66.285290763851 + Exchange-Corr. energy = -12.479965711162 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999407665 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.275637D+01 - MO Center= 2.4D-18, -2.3D-18, 6.8D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.275637D+01 + MO Center= -6.6D-18, 5.8D-19, -7.4D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000460 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.963595D+00 - MO Center= -1.1D-17, -2.7D-17, -6.4D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.963595D+00 + MO Center= 1.1D-16, -1.0D-16, 3.7D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.580936 1 Ne s 3 0.487887 1 Ne s 1 -0.257056 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-8.864720D-01 - MO Center= -1.9D-17, 3.9D-17, 7.7D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-8.864720D-01 + MO Center= -9.7D-18, 9.3D-18, -3.5D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.777547 1 Ne pz 9 0.310202 1 Ne pz - 4 0.182983 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-8.864720D-01 - MO Center= -5.4D-18, -2.2D-17, 6.4D-18, r^2= 3.5D-01 + 6 0.780559 1 Ne pz 9 0.311403 1 Ne pz + 5 -0.160736 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-8.864720D-01 + MO Center= -6.2D-17, 5.1D-17, 3.1D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.735953 1 Ne px 7 0.293608 1 Ne px - 5 0.258458 1 Ne py 6 -0.217240 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-8.864720D-01 - MO Center= -4.0D-18, 7.4D-17, -2.1D-17, r^2= 3.5D-01 + 5 0.603175 1 Ne py 4 -0.539596 1 Ne px + 8 0.240636 1 Ne py 7 -0.215271 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-8.864720D-01 + MO Center= -4.9D-17, 1.2D-17, -1.5D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.755818 1 Ne py 8 0.301533 1 Ne py - 4 -0.283744 1 Ne px - + 4 0.586468 1 Ne px 5 0.515716 1 Ne py + 7 0.233971 1 Ne px 6 0.213805 1 Ne pz + 8 0.205745 1 Ne py + Vector 6 Occ=0.000000D+00 E= 1.052728D+00 - MO Center= 4.9D-17, -3.5D-17, -6.1D-17, r^2= 1.1D+00 + MO Center= 4.5D-17, 7.4D-17, 7.2D-19, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.865079 1 Ne pz 8 0.642845 1 Ne py - 6 -0.627241 1 Ne pz 5 -0.466106 1 Ne py - + 8 1.054581 1 Ne py 5 -0.764643 1 Ne py + 7 0.223296 1 Ne px 4 -0.161905 1 Ne px + Vector 7 Occ=0.000000D+00 E= 1.052728D+00 - MO Center= 3.1D-17, -1.8D-16, 5.8D-17, r^2= 1.1D+00 + MO Center= -6.4D-17, -4.1D-17, -4.3D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.847266 1 Ne py 9 -0.622118 1 Ne pz - 5 -0.614325 1 Ne py 6 0.451078 1 Ne pz - 7 -0.239692 1 Ne px 4 0.173793 1 Ne px - + 9 0.930231 1 Ne pz 6 -0.674481 1 Ne pz + 7 0.529640 1 Ne px 4 -0.384025 1 Ne px + Vector 8 Occ=0.000000D+00 E= 1.052728D+00 - MO Center= 9.9D-17, -1.5D-17, -1.1D-16, r^2= 1.1D+00 + MO Center= -1.4D-16, 5.4D-18, 5.1D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.050790 1 Ne px 4 -0.761894 1 Ne px - 8 0.176731 1 Ne py 9 -0.164162 1 Ne pz - + 7 0.912120 1 Ne px 4 -0.661349 1 Ne px + 9 -0.544676 1 Ne pz 6 0.394927 1 Ne pz + 8 -0.183595 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.306721D+00 - MO Center= -2.4D-16, 1.6D-16, -1.2D-17, r^2= 9.4D-01 + MO Center= 1.2D-16, -1.5D-16, -8.7D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.679220 1 Ne s 2 -1.464742 1 Ne s 10 -0.574389 1 Ne dxx 13 -0.574389 1 Ne dyy 15 -0.574389 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.982593D+00 - MO Center= 3.2D-17, 6.2D-17, 1.6D-16, r^2= 4.1D-01 + MO Center= -2.3D-17, -6.6D-17, -1.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.412254 1 Ne dyz 13 0.544806 1 Ne dyy - 15 -0.406364 1 Ne dzz 12 0.166742 1 Ne dxz - + 11 1.030752 1 Ne dxy 14 0.962035 1 Ne dyz + 13 0.521014 1 Ne dyy 10 -0.448775 1 Ne dxx + 12 -0.236419 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.982593D+00 - MO Center= -1.1D-16, 1.8D-16, 3.9D-19, r^2= 4.1D-01 + MO Center= 6.5D-17, 4.6D-17, 1.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.704151 1 Ne dxy 14 -0.233640 1 Ne dyz - + 12 1.377097 1 Ne dxz 11 -0.710161 1 Ne dxy + 14 0.569621 1 Ne dyz 13 0.290306 1 Ne dyy + 10 -0.219272 1 Ne dxx + Vector 12 Occ=0.000000D+00 E= 2.982593D+00 - MO Center= -9.1D-17, 1.8D-17, -5.3D-18, r^2= 4.1D-01 + MO Center= -3.9D-17, 9.8D-18, 3.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.858610 1 Ne dzz 10 0.826819 1 Ne dxx - 14 -0.332248 1 Ne dyz 11 -0.208317 1 Ne dxy - + 14 1.303364 1 Ne dyz 11 -0.599336 1 Ne dxy + 12 -0.556358 1 Ne dxz 10 0.404872 1 Ne dxx + 13 -0.390013 1 Ne dyy + Vector 13 Occ=0.000000D+00 E= 2.982593D+00 - MO Center= 5.4D-17, -7.5D-17, 5.6D-17, r^2= 4.1D-01 + MO Center= -6.0D-17, 9.1D-17, -9.7D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.515914 1 Ne dxz 14 -0.566826 1 Ne dyz - 13 0.352043 1 Ne dyy 10 -0.221057 1 Ne dxx - + 11 1.008835 1 Ne dxy 12 0.848102 1 Ne dxz + 13 -0.631516 1 Ne dyy 10 0.389656 1 Ne dxx + 15 0.241860 1 Ne dzz 14 0.211412 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.982593D+00 - MO Center= 4.8D-17, 2.6D-16, -5.1D-17, r^2= 4.1D-01 + MO Center= 7.7D-17, -9.6D-19, 1.6D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.815234 1 Ne dxz 13 -0.758464 1 Ne dyy - 14 0.720605 1 Ne dyz 10 0.495592 1 Ne dxx - 15 0.262872 1 Ne dzz 11 0.190161 1 Ne dxy - + 15 0.964893 1 Ne dzz 10 -0.659370 1 Ne dxx + 13 -0.305523 1 Ne dyy 11 -0.237215 1 Ne dxy + Vector 15 Occ=0.000000D+00 E= 5.301898D+00 - MO Center= -8.5D-19, -4.8D-18, 1.5D-17, r^2= 5.4D-01 + MO Center= 1.5D-17, -1.3D-17, -6.4D-18, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.599875 1 Ne s 10 -1.405164 1 Ne dxx 13 -1.405164 1 Ne dyy 15 -1.405164 1 Ne dzz 1 -0.438259 1 Ne s 2 0.424097 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.275637D+01 + MO Center= -7.5D-18, 3.0D-18, -2.4D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000460 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.963595D+00 + MO Center= 7.9D-17, 2.0D-17, -3.4D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.580936 1 Ne s 3 0.487887 1 Ne s + 1 -0.257056 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-8.864720D-01 + MO Center= -5.8D-17, 5.3D-17, 6.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.607393 1 Ne px 6 -0.534400 1 Ne pz + 7 0.242319 1 Ne px 9 -0.213199 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-8.864720D-01 + MO Center= 3.7D-17, -9.5D-17, 2.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.739320 1 Ne py 8 0.294951 1 Ne py + 6 -0.266957 1 Ne pz 4 -0.194319 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-8.864720D-01 + MO Center= 1.9D-17, 2.0D-17, 1.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.546598 1 Ne pz 4 0.498933 1 Ne px + 5 0.328506 1 Ne py 9 0.218065 1 Ne pz + 7 0.199049 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 1.052728D+00 + MO Center= 1.5D-16, 2.4D-16, -3.2D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.041059 1 Ne py 5 -0.754839 1 Ne py + 7 0.280024 1 Ne px 4 -0.203037 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 1.052728D+00 + MO Center= -3.2D-16, 1.2D-16, -1.3D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.969382 1 Ne px 4 -0.702868 1 Ne px + 9 0.396041 1 Ne pz 6 -0.287157 1 Ne pz + 8 -0.256501 1 Ne py 5 0.185980 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 1.052728D+00 + MO Center= 1.5D-16, -2.0D-19, -4.7D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.002681 1 Ne pz 6 -0.727012 1 Ne pz + 7 -0.379773 1 Ne px 4 0.275361 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.306721D+00 + MO Center= 7.3D-17, -3.1D-16, 8.0D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.679220 1 Ne s 2 -1.464742 1 Ne s + 10 -0.574389 1 Ne dxx 13 -0.574389 1 Ne dyy + 15 -0.574389 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.982593D+00 + MO Center= 1.7D-16, 2.2D-17, -9.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.391828 1 Ne dxz 11 0.618294 1 Ne dxy + 14 -0.502285 1 Ne dyz 10 -0.355503 1 Ne dxx + 13 0.288533 1 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.982593D+00 + MO Center= -1.0D-16, -1.0D-16, -1.3D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.351433 1 Ne dxy 12 -0.646135 1 Ne dxz + 14 0.613699 1 Ne dyz 10 -0.355223 1 Ne dxx + 15 0.193113 1 Ne dzz 13 0.162110 1 Ne dyy + + Vector 12 Occ=0.000000D+00 E= 2.982593D+00 + MO Center= 1.0D-17, -3.1D-17, 5.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.297182 1 Ne dyz 12 0.751635 1 Ne dxz + 10 0.487163 1 Ne dxx 15 -0.306094 1 Ne dzz + 13 -0.181069 1 Ne dyy 11 0.157321 1 Ne dxy + + Vector 13 Occ=0.000000D+00 E= 2.982593D+00 + MO Center= -9.2D-17, 2.5D-19, 5.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.839054 1 Ne dxy 14 -0.814653 1 Ne dyz + 10 0.698887 1 Ne dxx 15 -0.530636 1 Ne dzz + 12 -0.188883 1 Ne dxz 13 -0.168251 1 Ne dyy + + Vector 14 Occ=0.000000D+00 E= 2.982593D+00 + MO Center= -3.2D-17, 7.0D-17, -8.3D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.910700 1 Ne dyy 15 -0.763514 1 Ne dzz + 11 -0.250160 1 Ne dxy 12 -0.211403 1 Ne dxz + 14 0.157300 1 Ne dyz + + Vector 15 Occ=0.000000D+00 E= 5.301898D+00 + MO Center= -8.6D-18, -1.3D-17, -8.6D-19, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.599875 1 Ne s 10 -1.405164 1 Ne dxx + 13 -1.405164 1 Ne dyy 15 -1.405164 1 Ne dzz + 1 -0.438259 1 Ne s 2 0.424097 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.4s wall: 0.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 11 + overlap 1.000 1.000 0.761 0.830 0.883 0.998 0.787 0.786 1.000 0.865 + alpha 11 12 13 14 15 + beta 13 10 14 13 15 + overlap 0.550 0.771 0.678 0.694 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.70E-4 1.71E-4 1.71E-4 4.29E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 4 4 4 5.70E-2 6.02E-2 6.20E-2 6.28E-2 6.28E-2 6.28E-2 1.57E-2 0.0 0.0 0.0 +dft:xcrho 24 34 44 1.60E-2 1.72E-2 1.90E-2 1.75E-2 1.80E-2 1.87E-2 4.24E-4 0.0 0.0 0.0 +dft:tabcd 24 34 44 9.00E-3 1.15E-2 1.30E-2 1.16E-2 1.19E-2 1.23E-2 2.80E-4 0.0 0.0 0.0 +dft:ebf 24 34 44 5.00E-3 5.50E-3 6.00E-3 4.90E-3 4.98E-3 5.08E-3 1.16E-4 0.0 0.0 0.0 +dft:excf 24 34 44 9.00E-3 1.12E-2 1.40E-2 1.10E-2 1.15E-2 1.20E-2 2.72E-4 0.0 0.0 0.0 +dft:diag 9 9 9 9.99E-4 1.00E-3 1.00E-3 4.22E-4 4.24E-4 4.26E-4 4.74E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.81E-5 2.96E-5 3.10E-5 7.75E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 7.12E-4 7.13E-4 7.14E-4 8.93E-5 0.0 0.0 0.0 +dft:diis 4 4 4 4.00E-3 4.00E-3 4.00E-3 2.58E-3 2.58E-3 2.58E-3 6.45E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 5.70E-2 6.02E-2 6.20E-2 6.32E-2 6.32E-2 6.32E-2 1.58E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 0.0 0.0 1.50E-3 1.55E-3 1.57E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 6.75E-3 9.00E-3 8.12E-3 8.16E-3 8.17E-3 8.17E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.60E-2 9.17E-2 9.60E-2 9.69E-2 9.69E-2 9.69E-2 9.69E-2 0.0 0.0 0.0 +dft:total 1 1 1 9.20E-2 9.92E-2 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cpw6b95 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F T F F F 1.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17023,12 +26721,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + PW6B95 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -17040,7 +26738,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17055,7 +26753,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17064,18 +26762,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PW6B95 Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -17084,170 +26776,417 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 5.7 + Time prior to 1st pass: 5.7 - Time after variat. SCF: 27.6 - Time prior to 1st pass: 27.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9044433825 -1.29D+02 2.68D-03 4.32D-03 27.7 - d= 0,ls=0.0,diis 2 -128.9046908836 -2.48D-04 7.32D-04 9.29D-04 27.8 - d= 0,ls=0.0,diis 3 -128.9047513238 -6.04D-05 5.21D-05 1.58D-06 27.9 - d= 0,ls=0.0,diis 4 -128.9047514291 -1.05D-07 1.78D-06 7.36D-09 28.0 + d= 0,ls=0.0,diis 1 -128.9044433814 -1.29D+02 1.34D-03 1.08D-03 5.7 + 1.34D-03 1.08D-03 + d= 0,ls=0.0,diis 2 -128.9046908825 -2.48D-04 3.66D-04 2.32D-04 5.7 + 3.66D-04 2.32D-04 + d= 0,ls=0.0,diis 3 -128.9047513228 -6.04D-05 2.61D-05 3.94D-07 5.7 + 2.61D-05 3.94D-07 + d= 0,ls=0.0,diis 4 -128.9047514281 -1.05D-07 8.91D-07 1.84D-09 5.7 + 8.91D-07 1.84D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.904751429097 - One electron energy = -182.700924280396 - Coulomb energy = 66.285449055761 - Exchange-Corr. energy = -12.489276204461 + Total DFT energy = -128.904751428054 + One electron energy = -182.700924292622 + Coulomb energy = 66.285449070003 + Exchange-Corr. energy = -12.489276205436 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999407662 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.275761D+01 - MO Center= -6.4D-19, -9.9D-20, -2.1D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.275761D+01 + MO Center= -4.0D-18, -1.0D-17, 1.3D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000463 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.963916D+00 - MO Center= 7.2D-17, 2.0D-17, 6.0D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.963916D+00 + MO Center= -3.5D-17, 1.1D-16, -1.5D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.580928 1 Ne s 3 0.488022 1 Ne s 1 -0.257067 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-8.870286D-01 - MO Center= -3.8D-17, 5.5D-17, -4.1D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-8.870286D-01 + MO Center= 3.7D-18, -2.8D-17, -1.1D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.693148 1 Ne py 6 -0.304965 1 Ne pz - 4 -0.286637 1 Ne px 8 0.276532 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-8.870286D-01 - MO Center= -1.5D-17, 6.4D-17, -3.2D-17, r^2= 3.5D-01 + 4 0.768876 1 Ne px 7 0.306743 1 Ne px + 6 -0.200851 1 Ne pz 5 0.155265 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-8.870286D-01 + MO Center= 4.7D-18, 3.4D-21, -6.0D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.715410 1 Ne px 6 -0.352052 1 Ne pz - 7 0.285413 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-8.870286D-01 - MO Center= -1.5D-16, -3.3D-17, -2.5D-17, r^2= 3.5D-01 + 6 0.665523 1 Ne pz 5 0.453805 1 Ne py + 9 0.265511 1 Ne pz 8 0.181046 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-8.870286D-01 + MO Center= -3.1D-17, 5.1D-17, -1.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.662325 1 Ne pz 5 0.394078 1 Ne py - 9 0.264235 1 Ne pz 4 0.248287 1 Ne px - 8 0.157217 1 Ne py - + 5 0.652360 1 Ne py 6 -0.415158 1 Ne pz + 8 0.260259 1 Ne py 4 -0.240186 1 Ne px + 9 -0.165628 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 1.051690D+00 - MO Center= 1.2D-16, 2.4D-16, 3.7D-16, r^2= 1.1D+00 + MO Center= 2.7D-16, -1.3D-16, -4.5D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.857449 1 Ne pz 6 -0.621710 1 Ne pz - 8 0.623758 1 Ne py 5 -0.452268 1 Ne py - 7 0.195059 1 Ne px - + 7 0.931094 1 Ne px 4 -0.675108 1 Ne px + 8 -0.505225 1 Ne py 5 0.366323 1 Ne py + 9 -0.200381 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 1.051690D+00 - MO Center= 5.7D-17, -7.0D-17, -4.4D-17, r^2= 1.1D+00 + MO Center= 7.4D-17, 1.0D-16, -1.8D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.005426 1 Ne px 4 -0.729003 1 Ne px - 9 -0.351005 1 Ne pz 6 0.254503 1 Ne pz - 8 0.168095 1 Ne py - + 8 0.930605 1 Ne py 5 -0.674753 1 Ne py + 7 0.530869 1 Ne px 4 -0.384917 1 Ne px + Vector 8 Occ=0.000000D+00 E= 1.051690D+00 - MO Center= 5.5D-17, -1.1D-16, 6.4D-17, r^2= 1.1D+00 + MO Center= -1.0D-17, -2.9D-17, 6.3D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.863140 1 Ne py 5 -0.625836 1 Ne py - 9 -0.551288 1 Ne pz 6 0.399722 1 Ne pz - 7 -0.336767 1 Ne px 4 0.244179 1 Ne px - + 9 1.052471 1 Ne pz 6 -0.763114 1 Ne pz + 8 -0.202639 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.305765D+00 - MO Center= -1.1D-16, -3.9D-17, -3.8D-16, r^2= 9.4D-01 + MO Center= -3.5D-16, 8.3D-17, -1.4D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.679312 1 Ne s 2 -1.464735 1 Ne s 10 -0.574443 1 Ne dxx 13 -0.574443 1 Ne dyy 15 -0.574443 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.981924D+00 - MO Center= -9.9D-17, -1.2D-16, 4.1D-17, r^2= 4.1D-01 + MO Center= -1.2D-16, 1.2D-16, -8.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.240831 1 Ne dxy 14 0.719882 1 Ne dyz - 13 0.517279 1 Ne dyy 15 -0.353735 1 Ne dzz - 12 0.321254 1 Ne dxz 10 -0.163544 1 Ne dxx - + 14 1.232339 1 Ne dyz 12 -0.884828 1 Ne dxz + 11 0.642038 1 Ne dxy 13 -0.292852 1 Ne dyy + 10 0.231453 1 Ne dxx + Vector 11 Occ=0.000000D+00 E= 2.981924D+00 - MO Center= -2.6D-17, 8.0D-17, -7.5D-17, r^2= 4.1D-01 + MO Center= 2.8D-17, 5.1D-17, -1.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.877538 1 Ne dxy 13 -0.806876 1 Ne dyy - 15 0.414895 1 Ne dzz 10 0.391981 1 Ne dxx - 14 0.390060 1 Ne dyz 12 -0.352293 1 Ne dxz - + 11 1.204773 1 Ne dxy 13 0.656425 1 Ne dyy + 15 -0.545351 1 Ne dzz 14 -0.254680 1 Ne dyz + Vector 12 Occ=0.000000D+00 E= 2.981924D+00 - MO Center= -2.0D-17, 5.2D-17, 2.1D-16, r^2= 4.1D-01 + MO Center= 1.0D-16, 1.2D-16, 1.8D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.490336 1 Ne dxz 14 -0.448310 1 Ne dyz - 10 0.432211 1 Ne dxx 13 -0.257470 1 Ne dyy - 15 -0.174741 1 Ne dzz - + 12 1.062105 1 Ne dxz 14 0.737507 1 Ne dyz + 10 -0.569039 1 Ne dxx 15 0.485264 1 Ne dzz + 11 0.442047 1 Ne dxy + Vector 13 Occ=0.000000D+00 E= 2.981924D+00 - MO Center= -1.8D-16, -2.2D-17, -6.3D-17, r^2= 4.1D-01 + MO Center= 5.2D-17, 2.2D-17, 4.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.806547 1 Ne dzz 10 0.752626 1 Ne dxx - 12 -0.693518 1 Ne dxz 14 -0.279374 1 Ne dyz - + 14 0.816524 1 Ne dyz 12 0.758312 1 Ne dxz + 15 -0.679594 1 Ne dzz 11 -0.547604 1 Ne dxy + 10 0.474740 1 Ne dxx 13 0.204854 1 Ne dyy + Vector 14 Occ=0.000000D+00 E= 2.981924D+00 - MO Center= -4.1D-17, 1.2D-16, -8.1D-17, r^2= 4.1D-01 + MO Center= -1.9D-16, 3.1D-17, -4.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.431989 1 Ne dyz 11 -0.823634 1 Ne dxy - 12 0.265737 1 Ne dxz 10 0.257589 1 Ne dxx - + 11 0.800645 1 Ne dxy 12 0.715256 1 Ne dxz + 13 -0.659061 1 Ne dyy 10 0.620410 1 Ne dxx + 14 -0.453705 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 5.300693D+00 - MO Center= -4.4D-18, -1.5D-17, -2.9D-19, r^2= 5.4D-01 + MO Center= -3.1D-17, 1.4D-17, 6.6D-18, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.599755 1 Ne s 10 -1.405143 1 Ne dxx 13 -1.405143 1 Ne dyy 15 -1.405143 1 Ne dzz 1 -0.438247 1 Ne s 2 0.424132 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.275761D+01 + MO Center= -3.6D-18, -7.6D-19, -4.6D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000463 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.963916D+00 + MO Center= 8.3D-17, 2.5D-17, -2.4D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.580928 1 Ne s 3 0.488022 1 Ne s + 1 -0.257067 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-8.870286D-01 + MO Center= -1.4D-16, 8.5D-17, 1.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.632536 1 Ne px 6 -0.479486 1 Ne pz + 7 0.252351 1 Ne px 9 -0.191291 1 Ne pz + 5 -0.160031 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-8.870286D-01 + MO Center= -5.1D-17, -5.9D-17, 7.7D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.597525 1 Ne pz 4 0.505464 1 Ne px + 9 0.238383 1 Ne pz 5 0.207579 1 Ne py + 7 0.201655 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-8.870286D-01 + MO Center= 2.1D-17, -3.3D-17, 1.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.766107 1 Ne py 8 0.305639 1 Ne py + 6 -0.262060 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 1.051690D+00 + MO Center= 2.8D-16, 1.6D-17, -1.7D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.939255 1 Ne px 4 -0.681024 1 Ne px + 9 -0.526469 1 Ne pz 6 0.381727 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.051690D+00 + MO Center= -2.8D-17, -4.0D-17, -1.7D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.998453 1 Ne py 5 -0.723947 1 Ne py + 9 0.376768 1 Ne pz 6 -0.273183 1 Ne pz + 7 0.153228 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 1.051690D+00 + MO Center= 1.0D-16, -9.0D-17, 2.0D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.862101 1 Ne pz 6 -0.625082 1 Ne pz + 7 0.506620 1 Ne px 8 -0.403064 1 Ne py + 4 -0.367334 1 Ne px 5 0.292249 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.305765D+00 + MO Center= -3.5D-16, 1.3D-16, 4.5D-17, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.679312 1 Ne s 2 -1.464735 1 Ne s + 10 -0.574443 1 Ne dxx 13 -0.574443 1 Ne dyy + 15 -0.574443 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.981924D+00 + MO Center= -1.9D-17, 2.8D-18, -1.6D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.343397 1 Ne dxz 11 -0.681245 1 Ne dxy + 10 0.426047 1 Ne dxx 14 -0.358020 1 Ne dyz + 15 -0.333919 1 Ne dzz + + Vector 11 Occ=0.000000D+00 E= 2.981924D+00 + MO Center= 7.6D-17, 5.0D-17, 3.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.587093 1 Ne dxy 12 0.564154 1 Ne dxz + 10 0.225775 1 Ne dxx 15 -0.159820 1 Ne dzz + + Vector 12 Occ=0.000000D+00 E= 2.981924D+00 + MO Center= -4.9D-17, -1.1D-16, -4.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.304895 1 Ne dyz 12 0.742117 1 Ne dxz + 10 -0.480816 1 Ne dxx 13 0.353321 1 Ne dyy + + Vector 13 Occ=0.000000D+00 E= 2.981924D+00 + MO Center= -7.3D-17, 5.3D-17, -4.5D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.801430 1 Ne dyz 15 -0.790116 1 Ne dzz + 10 0.589154 1 Ne dxx 12 -0.571012 1 Ne dxz + 13 0.200961 1 Ne dyy + + Vector 14 Occ=0.000000D+00 E= 2.981924D+00 + MO Center= 4.2D-17, 7.3D-18, -5.8D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.906610 1 Ne dyy 14 -0.725016 1 Ne dyz + 15 -0.471612 1 Ne dzz 10 -0.434998 1 Ne dxx + + Vector 15 Occ=0.000000D+00 E= 5.300693D+00 + MO Center= -2.1D-18, 1.3D-17, -2.7D-18, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.599755 1 Ne s 10 -1.405143 1 Ne dxx + 13 -1.405143 1 Ne dyy 15 -1.405143 1 Ne dzz + 1 -0.438247 1 Ne s 2 0.424132 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.4s wall: 0.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 0.851 0.814 0.930 0.819 0.908 0.902 1.000 0.619 + alpha 11 12 13 14 15 + beta 14 12 13 11 15 + overlap 0.695 0.820 0.662 0.681 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 9.99E-4 1.00E-3 1.00E-3 1.80E-4 1.81E-4 1.82E-4 4.55E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.80E-2 1.80E-2 1.90E-2 1.90E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 4 4 4 5.80E-2 6.07E-2 6.40E-2 6.39E-2 6.39E-2 6.39E-2 1.60E-2 0.0 0.0 0.0 +dft:xcrho 28 34 36 1.60E-2 1.75E-2 1.90E-2 1.71E-2 1.80E-2 1.89E-2 5.24E-4 0.0 0.0 0.0 +dft:tabcd 28 34 36 1.00E-2 1.15E-2 1.20E-2 1.12E-2 1.22E-2 1.29E-2 3.57E-4 0.0 0.0 0.0 +dft:ebf 28 34 36 5.00E-3 5.50E-3 6.00E-3 4.69E-3 4.95E-3 5.14E-3 1.43E-4 0.0 0.0 0.0 +dft:excf 28 34 36 8.00E-3 1.05E-2 1.30E-2 1.09E-2 1.15E-2 1.20E-2 3.34E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 4.15E-4 4.17E-4 4.18E-4 4.65E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.91E-5 3.09E-5 3.22E-5 8.05E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 7.12E-4 7.14E-4 7.16E-4 8.95E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 3.25E-3 4.00E-3 3.57E-3 3.57E-3 3.57E-3 8.92E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 5.90E-2 6.17E-2 6.50E-2 6.44E-2 6.44E-2 6.44E-2 1.61E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 3.00E-3 3.50E-3 4.00E-3 2.59E-3 2.64E-3 2.67E-3 4.37E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 6.25E-3 8.00E-3 8.09E-3 8.13E-3 8.14E-3 8.14E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.10E-2 9.20E-2 9.40E-2 9.90E-2 9.90E-2 9.90E-2 9.90E-2 0.0 0.0 0.0 +dft:total 1 1 1 9.80E-2 9.90E-2 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 7.14D-05s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cpwb6k uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F T F F F 1.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17265,12 +27204,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + PWB6K Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -17282,7 +27221,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17297,7 +27236,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17306,18 +27245,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PWB6K Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -17326,168 +27259,416 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 5.8 + Time prior to 1st pass: 5.8 - Time after variat. SCF: 28.0 - Time prior to 1st pass: 28.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.8849298675 -1.29D+02 2.70D-03 4.28D-03 28.1 - d= 0,ls=0.0,diis 2 -128.8851770568 -2.47D-04 7.26D-04 9.11D-04 28.2 - d= 0,ls=0.0,diis 3 -128.8852361756 -5.91D-05 5.51D-05 1.72D-06 28.3 - d= 0,ls=0.0,diis 4 -128.8852362921 -1.17D-07 1.65D-06 6.45D-09 28.4 + d= 0,ls=0.0,diis 1 -128.8849298667 -1.29D+02 1.35D-03 1.07D-03 5.8 + 1.35D-03 1.07D-03 + d= 0,ls=0.0,diis 2 -128.8851770560 -2.47D-04 3.63D-04 2.28D-04 5.8 + 3.63D-04 2.28D-04 + d= 0,ls=0.0,diis 3 -128.8852361748 -5.91D-05 2.75D-05 4.29D-07 5.8 + 2.75D-05 4.29D-07 + d= 0,ls=0.0,diis 4 -128.8852362913 -1.17D-07 8.24D-07 1.61D-09 5.8 + 8.24D-07 1.61D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.885236292142 - One electron energy = -182.699889873534 - Coulomb energy = 66.284249019151 - Exchange-Corr. energy = -12.469595437758 + Total DFT energy = -128.885236291337 + One electron energy = -182.699889882616 + Coulomb energy = 66.284249029779 + Exchange-Corr. energy = -12.469595438501 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999407539 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.275542D+01 - MO Center= 3.1D-18, -6.9D-18, -5.8D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.275542D+01 + MO Center= 5.5D-18, 1.6D-19, 1.4D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000459 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.963434D+00 - MO Center= 2.1D-17, 4.3D-17, 5.7D-19, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.963434D+00 + MO Center= -1.1D-16, 3.3D-17, -5.8D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.580993 1 Ne s 3 0.487704 1 Ne s 1 -0.257052 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-8.857969D-01 - MO Center= -4.8D-17, 6.3D-17, 1.0D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-8.857969D-01 + MO Center= 5.6D-17, -6.1D-17, 2.0D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.768879 1 Ne px 7 0.306786 1 Ne px - 5 -0.200696 1 Ne py 6 -0.155320 1 Ne pz - - Vector 4 Occ=2.000000D+00 E=-8.857969D-01 - MO Center= 1.4D-17, 1.3D-18, 5.1D-17, r^2= 3.5D-01 + 6 0.803950 1 Ne pz 9 0.320780 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-8.857969D-01 + MO Center= 3.0D-18, -5.1D-17, 4.1D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.731501 1 Ne pz 5 -0.342152 1 Ne py - 9 0.291872 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-8.857969D-01 - MO Center= -9.6D-18, -2.4D-17, -2.4D-17, r^2= 3.5D-01 + 5 0.746575 1 Ne py 4 -0.312044 1 Ne px + 8 0.297887 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-8.857969D-01 + MO Center= 8.5D-17, 4.4D-17, -1.3D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.705856 1 Ne py 6 0.310421 1 Ne pz - 8 0.281640 1 Ne py 4 0.246953 1 Ne px - + 4 0.743498 1 Ne px 5 0.307212 1 Ne py + 7 0.296659 1 Ne px + Vector 6 Occ=0.000000D+00 E= 1.053973D+00 - MO Center= 1.9D-17, -2.5D-17, -1.2D-17, r^2= 1.1D+00 + MO Center= -5.7D-18, -2.8D-17, 4.9D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.816397 1 Ne px 4 -0.591969 1 Ne px - 8 -0.562478 1 Ne py 9 -0.423597 1 Ne pz - 5 0.407852 1 Ne py 6 0.307150 1 Ne pz - + 8 0.951543 1 Ne py 5 -0.689963 1 Ne py + 7 -0.430209 1 Ne px 4 0.311945 1 Ne px + 9 -0.267966 1 Ne pz 6 0.194302 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 1.053973D+00 - MO Center= 1.2D-16, 2.1D-16, 4.0D-17, r^2= 1.1D+00 + MO Center= -1.6D-16, -4.4D-17, 8.7D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.898314 1 Ne py 5 -0.651367 1 Ne py - 7 0.594210 1 Ne px 4 -0.430861 1 Ne px - + 7 0.966659 1 Ne px 4 -0.700924 1 Ne px + 8 0.343763 1 Ne py 9 -0.331237 1 Ne pz + 5 -0.249262 1 Ne py 6 0.240180 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 1.053973D+00 - MO Center= -1.2D-17, 2.6D-17, 9.5D-17, r^2= 1.1D+00 + MO Center= 1.6D-16, 2.3D-16, 5.9D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.990262 1 Ne pz 6 -0.718038 1 Ne pz - 7 0.377797 1 Ne px 4 -0.273940 1 Ne px - 8 -0.197412 1 Ne py - + 9 0.990352 1 Ne pz 6 -0.718103 1 Ne pz + 8 0.372442 1 Ne py 5 -0.270057 1 Ne py + 7 0.206908 1 Ne px 4 -0.150029 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.307901D+00 - MO Center= -2.2D-16, -2.3D-16, -1.3D-16, r^2= 9.4D-01 + MO Center= 7.0D-18, -2.0D-16, -7.9D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.679222 1 Ne s 2 -1.464719 1 Ne s 10 -0.574378 1 Ne dxx 13 -0.574378 1 Ne dyy 15 -0.574378 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.983818D+00 - MO Center= -9.5D-17, 7.0D-17, 1.8D-18, r^2= 4.1D-01 + MO Center= 3.7D-17, 3.5D-17, 1.1D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.664042 1 Ne dxy 14 0.394660 1 Ne dyz - 12 0.183669 1 Ne dxz - + 10 0.850633 1 Ne dxx 13 -0.818887 1 Ne dyy + 12 -0.371682 1 Ne dxz 14 -0.267148 1 Ne dyz + Vector 11 Occ=0.000000D+00 E= 2.983818D+00 - MO Center= -9.1D-18, -1.3D-17, -9.5D-17, r^2= 4.1D-01 + MO Center= 4.0D-17, -1.6D-16, -1.1D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.984125 1 Ne dyz 13 -0.719106 1 Ne dyy - 15 0.560227 1 Ne dzz 12 0.544942 1 Ne dxz - 10 0.158879 1 Ne dxx - + 14 1.492140 1 Ne dyz 11 0.617959 1 Ne dxy + 12 -0.586190 1 Ne dxz + Vector 12 Occ=0.000000D+00 E= 2.983818D+00 - MO Center= 1.7D-16, -3.4D-17, 1.5D-16, r^2= 4.1D-01 + MO Center= 8.4D-17, 1.2D-16, -3.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.411359 1 Ne dxz 14 -0.648077 1 Ne dyz - 10 0.414672 1 Ne dxx 15 -0.339010 1 Ne dzz - + 12 1.175945 1 Ne dxz 11 -0.898382 1 Ne dxy + 14 0.777509 1 Ne dyz 13 -0.261598 1 Ne dyy + Vector 13 Occ=0.000000D+00 E= 2.983818D+00 - MO Center= -2.4D-17, -6.9D-17, 4.1D-18, r^2= 4.1D-01 + MO Center= -2.4D-17, -1.7D-17, -5.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.837263 1 Ne dxx 12 -0.822205 1 Ne dxz - 13 -0.570340 1 Ne dyy 14 -0.320092 1 Ne dyz - 15 -0.266923 1 Ne dzz 11 0.162580 1 Ne dxy - + 11 1.131131 1 Ne dxy 12 0.819715 1 Ne dxz + 15 0.560782 1 Ne dzz 13 -0.360729 1 Ne dyy + 14 -0.281718 1 Ne dyz 10 -0.200052 1 Ne dxx + Vector 14 Occ=0.000000D+00 E= 2.983818D+00 - MO Center= -5.1D-17, 9.6D-18, 4.0D-17, r^2= 4.1D-01 + MO Center= -2.5D-17, -5.2D-18, 6.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.163305 1 Ne dyz 15 -0.698077 1 Ne dzz - 11 -0.423755 1 Ne dxy 13 0.380139 1 Ne dyy - 10 0.317938 1 Ne dxx - + 15 0.810792 1 Ne dzz 11 -0.728981 1 Ne dxy + 12 -0.680774 1 Ne dxz 10 -0.466051 1 Ne dxx + 13 -0.344741 1 Ne dyy + Vector 15 Occ=0.000000D+00 E= 5.303881D+00 - MO Center= 2.7D-18, 1.7D-17, 2.4D-17, r^2= 5.4D-01 + MO Center= -2.7D-17, 2.1D-17, -2.0D-17, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.599907 1 Ne s 10 -1.405169 1 Ne dxx 13 -1.405169 1 Ne dyy 15 -1.405169 1 Ne dzz 1 -0.438265 1 Ne s 2 0.424099 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.275542D+01 + MO Center= -3.5D-18, -7.6D-19, -6.8D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000459 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.963434D+00 + MO Center= 3.8D-17, 3.4D-17, -2.5D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.580993 1 Ne s 3 0.487704 1 Ne s + 1 -0.257052 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-8.857969D-01 + MO Center= -5.9D-17, 1.1D-16, 5.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.604684 1 Ne pz 4 -0.532678 1 Ne px + 9 0.241271 1 Ne pz 7 -0.212541 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-8.857969D-01 + MO Center= 6.0D-17, -1.0D-17, -4.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.767976 1 Ne py 8 0.306426 1 Ne py + 6 -0.218410 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-8.857969D-01 + MO Center= -4.3D-17, -3.9D-17, 2.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.594764 1 Ne px 6 0.492172 1 Ne pz + 5 0.244133 1 Ne py 7 0.237314 1 Ne px + 9 0.196379 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 1.053973D+00 + MO Center= -6.5D-17, -1.1D-16, -5.5D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.021673 1 Ne py 5 -0.740815 1 Ne py + 7 0.343385 1 Ne px 4 -0.248988 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 1.053973D+00 + MO Center= 5.3D-17, -4.2D-17, -2.9D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.856624 1 Ne px 4 -0.621138 1 Ne px + 9 -0.594616 1 Ne pz 6 0.431156 1 Ne pz + 8 -0.273763 1 Ne py 5 0.198505 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 1.053973D+00 + MO Center= 3.3D-17, -3.8D-17, 6.1D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.898977 1 Ne pz 6 -0.651848 1 Ne pz + 7 0.557316 1 Ne px 4 -0.404110 1 Ne px + 8 -0.208705 1 Ne py 5 0.151332 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.307901D+00 + MO Center= -4.9D-17, 1.4D-16, -9.7D-18, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.679222 1 Ne s 2 -1.464719 1 Ne s + 10 -0.574378 1 Ne dxx 13 -0.574378 1 Ne dyy + 15 -0.574378 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.983818D+00 + MO Center= 7.2D-17, 1.5D-16, -2.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.201582 1 Ne dxy 14 -1.044439 1 Ne dyz + 12 0.528180 1 Ne dxz 10 0.229994 1 Ne dxx + 15 -0.198185 1 Ne dzz + + Vector 11 Occ=0.000000D+00 E= 2.983818D+00 + MO Center= -5.1D-17, 1.6D-16, 5.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.120745 1 Ne dxy 14 1.053027 1 Ne dyz + 15 0.417365 1 Ne dzz 10 -0.358438 1 Ne dxx + 12 0.150924 1 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.983818D+00 + MO Center= 5.8D-17, -2.3D-17, -1.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.975807 1 Ne dyy 15 -0.568129 1 Ne dzz + 10 -0.407678 1 Ne dxx 12 -0.253188 1 Ne dxz + 11 0.212091 1 Ne dxy + + Vector 13 Occ=0.000000D+00 E= 2.983818D+00 + MO Center= -2.7D-17, 6.2D-17, -9.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.901175 1 Ne dxz 14 0.850996 1 Ne dyz + 10 0.607696 1 Ne dxx 15 -0.598900 1 Ne dzz + + Vector 14 Occ=0.000000D+00 E= 2.983818D+00 + MO Center= -5.8D-17, 1.1D-17, 2.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.349825 1 Ne dxz 10 -0.532099 1 Ne dxx + 11 -0.497558 1 Ne dxy 15 0.324158 1 Ne dzz + 14 -0.259834 1 Ne dyz 13 0.207941 1 Ne dyy + + Vector 15 Occ=0.000000D+00 E= 5.303881D+00 + MO Center= -3.8D-18, 1.2D-17, -3.6D-18, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.599907 1 Ne s 10 -1.405169 1 Ne dxx + 13 -1.405169 1 Ne dyy 15 -1.405169 1 Ne dzz + 1 -0.438265 1 Ne s 2 0.424099 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.4s wall: 0.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 5 6 7 8 9 12 + overlap 1.000 1.000 0.693 0.948 0.720 0.704 0.801 0.798 1.000 0.728 + alpha 11 12 13 14 15 + beta 11 13 10 13 15 + overlap 0.760 0.608 0.598 0.732 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.71E-4 1.73E-4 1.74E-4 4.35E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.80E-2 1.80E-2 1.90E-2 1.90E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 4 4 4 5.70E-2 6.02E-2 6.20E-2 6.24E-2 6.24E-2 6.24E-2 1.56E-2 0.0 0.0 0.0 +dft:xcrho 24 34 40 1.80E-2 1.92E-2 2.00E-2 1.75E-2 1.80E-2 1.87E-2 4.67E-4 0.0 0.0 0.0 +dft:tabcd 24 34 40 1.00E-2 1.15E-2 1.20E-2 1.17E-2 1.19E-2 1.23E-2 3.08E-4 0.0 0.0 0.0 +dft:ebf 24 34 40 4.00E-3 4.75E-3 5.00E-3 4.90E-3 4.98E-3 5.09E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 24 34 40 9.00E-3 1.05E-2 1.20E-2 1.10E-2 1.15E-2 1.20E-2 2.99E-4 0.0 0.0 0.0 +dft:diag 9 9 9 9.99E-4 1.00E-3 1.00E-3 4.28E-4 4.28E-4 4.29E-4 4.76E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.86E-5 2.91E-5 2.96E-5 7.39E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 5.00E-4 1.00E-3 7.14E-4 7.15E-4 7.17E-4 8.97E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 2.00E-3 3.00E-3 2.57E-3 2.57E-3 2.57E-3 6.43E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 5.70E-2 6.02E-2 6.20E-2 6.29E-2 6.29E-2 6.29E-2 1.57E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 0.0 0.0 1.50E-3 1.54E-3 1.56E-3 2.56E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.75E-3 9.00E-3 8.03E-3 8.07E-3 8.08E-3 8.08E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.60E-2 9.00E-2 9.40E-2 9.64E-2 9.64E-2 9.64E-2 9.64E-2 0.0 0.0 0.0 +dft:total 1 1 1 9.40E-2 9.70E-2 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cvs98 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F T F F F 1.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17505,12 +27686,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VS98 Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -17522,7 +27703,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17537,7 +27718,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17546,18 +27727,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VS98 Correlation (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -17566,169 +27741,408 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 5.9 + Time prior to 1st pass: 5.9 - Time after variat. SCF: 28.4 - Time prior to 1st pass: 28.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9414387751 -1.29D+02 1.93D-03 1.96D-02 28.5 - d= 0,ls=0.0,diis 2 -128.9417452402 -3.06D-04 4.55D-04 1.22D-04 28.6 - d= 0,ls=0.0,diis 3 -128.9417558419 -1.06D-05 1.21D-04 2.12D-05 28.7 - d= 0,ls=0.0,diis 4 -128.9417570437 -1.20D-06 2.80D-05 4.84D-07 28.8 - d= 0,ls=0.0,diis 5 -128.9417570949 -5.12D-08 1.59D-07 1.82D-11 28.9 + d= 0,ls=0.0,diis 1 -128.9414387750 -1.29D+02 9.64D-04 4.91D-03 5.9 + 9.64D-04 4.91D-03 + d= 0,ls=0.0,diis 2 -128.9417452401 -3.06D-04 2.28D-04 3.04D-05 5.9 + 2.28D-04 3.04D-05 + d= 0,ls=0.0,diis 3 -128.9417558417 -1.06D-05 6.04D-05 5.30D-06 5.9 + 6.04D-05 5.30D-06 + d= 0,ls=0.0,diis 4 -128.9417570435 -1.20D-06 1.40D-05 1.21D-07 5.9 + 1.40D-05 1.21D-07 + d= 0,ls=0.0,diis 5 -128.9417570948 -5.12D-08 7.95D-08 4.55D-12 6.0 + 7.95D-08 4.55D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.941757094890 - One electron energy = -182.580012798802 - Coulomb energy = 66.150147292752 - Exchange-Corr. energy = -12.511891588840 + Total DFT energy = -128.941757094774 + One electron energy = -182.580012798807 + Coulomb energy = 66.150147292947 + Exchange-Corr. energy = -12.511891588914 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999388129 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.277932D+01 - MO Center= 8.8D-18, -9.4D-18, -1.9D-18, r^2= 9.4D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.277932D+01 + MO Center= -6.1D-18, -3.9D-18, -4.2D-18, r^2= 9.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.001097 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.977854D+00 - MO Center= -3.7D-17, 3.9D-17, 4.2D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.977854D+00 + MO Center= 1.4D-16, -9.4D-17, 7.1D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.586703 1 Ne s 3 0.484425 1 Ne s 1 -0.257100 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-8.863941D-01 - MO Center= 7.3D-17, -5.5D-17, 5.4D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-8.863941D-01 + MO Center= 1.4D-17, -1.1D-17, 2.1D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.776315 1 Ne py 8 0.316295 1 Ne py - 6 -0.165116 1 Ne pz - - Vector 4 Occ=2.000000D+00 E=-8.863941D-01 - MO Center= -5.7D-17, 4.0D-17, -4.6D-17, r^2= 3.5D-01 + 5 0.676677 1 Ne py 4 0.427675 1 Ne px + 8 0.275699 1 Ne py 7 0.174248 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-8.863941D-01 + MO Center= 1.6D-17, 3.0D-17, -2.3D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.662626 1 Ne pz 4 0.405697 1 Ne px - 9 0.269975 1 Ne pz 5 0.213847 1 Ne py - 7 0.165294 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-8.863941D-01 - MO Center= 1.3D-17, 2.7D-17, 3.7D-17, r^2= 3.5D-01 + 6 0.574680 1 Ne pz 4 -0.509774 1 Ne px + 5 0.243448 1 Ne py 9 0.234143 1 Ne pz + 7 -0.207698 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-8.863941D-01 + MO Center= -3.5D-17, 1.2D-16, -1.2D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.682157 1 Ne px 6 -0.427852 1 Ne pz - 7 0.277932 1 Ne px 9 -0.174320 1 Ne pz - + 6 0.557261 1 Ne pz 4 0.454553 1 Ne px + 5 -0.363642 1 Ne py 9 0.227046 1 Ne pz + 7 0.185199 1 Ne px + Vector 6 Occ=0.000000D+00 E= 1.020623D+00 - MO Center= 5.9D-17, 1.4D-17, -8.3D-17, r^2= 1.1D+00 + MO Center= -1.7D-17, -1.9D-16, -3.5D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.032284 1 Ne pz 6 -0.753399 1 Ne pz - 7 -0.261447 1 Ne px 4 0.190814 1 Ne px - 8 -0.157879 1 Ne py - + 8 1.059879 1 Ne py 5 -0.773539 1 Ne py + 9 0.178390 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 1.020623D+00 - MO Center= -9.1D-17, -1.9D-16, -6.1D-17, r^2= 1.1D+00 + MO Center= -1.6D-16, 9.5D-18, 8.0D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.966109 1 Ne py 5 -0.705102 1 Ne py - 7 0.403752 1 Ne px 4 -0.294673 1 Ne px - 9 0.250017 1 Ne pz 6 -0.182472 1 Ne pz - + 7 1.041875 1 Ne px 4 -0.760399 1 Ne px + 9 -0.270515 1 Ne pz 6 0.197432 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 1.020623D+00 - MO Center= -3.7D-17, 1.9D-17, -2.2D-17, r^2= 1.1D+00 + MO Center= 1.5D-16, -5.8D-17, 4.7D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.963079 1 Ne px 4 -0.702891 1 Ne px - 8 -0.447882 1 Ne py 5 0.326881 1 Ne py - 9 0.175419 1 Ne pz - + 9 1.026591 1 Ne pz 6 -0.749244 1 Ne pz + 7 0.263939 1 Ne px 4 -0.192632 1 Ne px + 8 -0.187984 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.267461D+00 - MO Center= 1.7D-16, 2.0D-16, 1.1D-16, r^2= 9.5D-01 + MO Center= -2.2D-17, 3.0D-16, -5.9D-16, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.699993 1 Ne s 2 -1.459631 1 Ne s 10 -0.584730 1 Ne dxx 13 -0.584730 1 Ne dyy 15 -0.584730 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.986048D+00 - MO Center= -1.7D-16, 1.0D-16, 1.6D-17, r^2= 4.1D-01 + MO Center= 4.0D-17, 9.7D-18, 3.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.611606 1 Ne dxy 12 0.473740 1 Ne dxz - 14 0.400952 1 Ne dyz - + 14 1.124509 1 Ne dyz 10 0.604606 1 Ne dxx + 11 0.591038 1 Ne dxy 13 -0.567521 1 Ne dyy + Vector 11 Occ=0.000000D+00 E= 2.986048D+00 - MO Center= -7.6D-18, 1.4D-17, 1.4D-16, r^2= 4.1D-01 + MO Center= 2.2D-16, 2.4D-17, 7.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.924286 1 Ne dxz 15 -0.744587 1 Ne dzz - 10 0.633002 1 Ne dxx 14 -0.379301 1 Ne dyz - 11 -0.258301 1 Ne dxy - + 14 0.980876 1 Ne dyz 10 -0.659283 1 Ne dxx + 11 0.637238 1 Ne dxy 13 0.608325 1 Ne dyy + Vector 12 Occ=0.000000D+00 E= 2.986048D+00 - MO Center= -2.2D-16, -3.9D-17, 9.1D-17, r^2= 4.1D-01 + MO Center= -8.8D-17, 4.4D-17, -2.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.385366 1 Ne dxz 15 0.532237 1 Ne dzz - 10 -0.418053 1 Ne dxx 11 -0.365174 1 Ne dxy - + 11 1.292378 1 Ne dxy 12 -0.942029 1 Ne dxz + 14 -0.651707 1 Ne dyz + Vector 13 Occ=0.000000D+00 E= 2.986048D+00 - MO Center= -1.3D-17, -2.1D-17, 8.3D-17, r^2= 4.1D-01 + MO Center= -6.6D-18, -2.3D-17, -9.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.639941 1 Ne dyz 11 -0.439253 1 Ne dxy - 15 -0.184236 1 Ne dzz 10 0.152197 1 Ne dxx - + 12 1.410882 1 Ne dxz 11 0.756725 1 Ne dxy + 14 -0.588964 1 Ne dyz 15 0.165037 1 Ne dzz + Vector 14 Occ=0.000000D+00 E= 2.986048D+00 - MO Center= 3.1D-18, -3.0D-17, -3.7D-17, r^2= 4.1D-01 + MO Center= 2.8D-17, -4.3D-18, 1.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.984768 1 Ne dyy 10 -0.633471 1 Ne dxx - 15 -0.351297 1 Ne dzz - + 15 0.981544 1 Ne dzz 13 -0.539671 1 Ne dyy + 10 -0.441873 1 Ne dxx 12 -0.310903 1 Ne dxz + Vector 15 Occ=0.000000D+00 E= 5.274940D+00 - MO Center= 3.0D-18, 5.6D-18, 8.5D-18, r^2= 5.4D-01 + MO Center= 1.9D-17, -3.0D-17, 2.1D-19, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.578942 1 Ne s 10 -1.400897 1 Ne dxx 13 -1.400897 1 Ne dyy 15 -1.400897 1 Ne dzz 1 -0.436686 1 Ne s 2 0.433678 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.277932D+01 + MO Center= -1.1D-17, 1.1D-18, -4.4D-19, r^2= 9.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001097 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.977854D+00 + MO Center= -3.9D-17, 2.8D-17, 5.1D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.586703 1 Ne s 3 0.484425 1 Ne s + 1 -0.257100 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-8.863941D-01 + MO Center= -1.5D-17, -8.8D-17, -6.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.722581 1 Ne py 8 0.294402 1 Ne py + 4 -0.266436 1 Ne px 6 0.237238 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-8.863941D-01 + MO Center= 1.7D-17, -3.0D-17, -2.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.750047 1 Ne px 7 0.305593 1 Ne px + 5 0.291245 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-8.863941D-01 + MO Center= -1.0D-17, 4.4D-17, -1.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.768838 1 Ne pz 9 0.313249 1 Ne pz + 5 -0.206025 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 1.020623D+00 + MO Center= -2.5D-17, 5.3D-17, 2.8D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.984010 1 Ne px 4 -0.718167 1 Ne px + 8 -0.405524 1 Ne py 5 0.295966 1 Ne py + 9 0.161757 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.020623D+00 + MO Center= -2.1D-16, -4.1D-16, 6.0D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.985677 1 Ne py 5 -0.719383 1 Ne py + 7 0.422011 1 Ne px 4 -0.308000 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 1.020623D+00 + MO Center= 4.4D-17, 2.6D-17, 3.5D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.059946 1 Ne pz 6 -0.773588 1 Ne pz + 8 0.151274 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.267461D+00 + MO Center= 2.0D-16, 3.6D-16, -4.8D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.699993 1 Ne s 2 -1.459631 1 Ne s + 10 -0.584730 1 Ne dxx 13 -0.584730 1 Ne dyy + 15 -0.584730 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.986048D+00 + MO Center= 1.6D-16, -1.4D-16, -4.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.687887 1 Ne dxy 12 0.239411 1 Ne dxz + 14 -0.226713 1 Ne dyz + + Vector 11 Occ=0.000000D+00 E= 2.986048D+00 + MO Center= -1.1D-17, 7.1D-18, -4.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.874304 1 Ne dxx 13 -0.695822 1 Ne dyy + 12 -0.654691 1 Ne dxz 15 -0.178482 1 Ne dzz + + Vector 12 Occ=0.000000D+00 E= 2.986048D+00 + MO Center= 1.1D-17, 4.4D-17, 7.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.687389 1 Ne dyz 11 0.253477 1 Ne dxy + + Vector 13 Occ=0.000000D+00 E= 2.986048D+00 + MO Center= -1.6D-17, 3.9D-18, -3.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.371287 1 Ne dxz 15 -0.552321 1 Ne dzz + 10 0.459302 1 Ne dxx 11 -0.260994 1 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.986048D+00 + MO Center= 8.8D-18, 5.0D-17, -8.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.802521 1 Ne dzz 12 0.783858 1 Ne dxz + 13 -0.695405 1 Ne dyy 14 0.313392 1 Ne dyz + + Vector 15 Occ=0.000000D+00 E= 5.274940D+00 + MO Center= -1.2D-17, 2.5D-17, -1.1D-17, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.578942 1 Ne s 10 -1.400897 1 Ne dxx + 13 -1.400897 1 Ne dyy 15 -1.400897 1 Ne dzz + 1 -0.436686 1 Ne s 2 0.433678 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 7 6 8 9 12 + overlap 1.000 1.000 0.791 0.690 0.863 0.909 0.852 0.889 1.000 0.636 + alpha 11 12 13 14 15 + beta 11 10 10 14 15 + overlap 0.712 0.706 0.584 0.731 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.12E-4 2.15E-4 2.16E-4 4.32E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.77E-2 1.90E-2 1.90E-2 1.90E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.70E-2 7.80E-2 7.90E-2 7.89E-2 7.89E-2 7.89E-2 1.58E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 2.10E-2 2.37E-2 2.50E-2 2.19E-2 2.25E-2 2.32E-2 4.64E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.20E-2 1.40E-2 1.60E-2 1.45E-2 1.49E-2 1.56E-2 3.12E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 5.00E-3 5.25E-3 6.00E-3 5.94E-3 6.19E-3 6.61E-3 1.32E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.50E-2 1.62E-2 1.90E-2 1.48E-2 1.52E-2 1.59E-2 3.18E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 6.17E-4 6.18E-4 6.20E-4 5.64E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.71E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 8.95E-4 8.97E-4 8.98E-4 8.98E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 3.15E-3 3.15E-3 3.15E-3 6.30E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.70E-2 7.80E-2 7.90E-2 7.94E-2 7.95E-2 7.95E-2 1.59E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.75E-3 2.00E-3 1.88E-3 1.94E-3 1.96E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 6.00E-3 8.00E-3 7.85E-3 7.88E-3 7.90E-3 7.90E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 T F T T T 1.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 0.810000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17746,12 +28160,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local VWN V Correlation Functional 1.000 local - + Perdew 1991 Correlation Functional 0.810 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -17763,7 +28181,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17778,7 +28196,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17787,18 +28205,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 ACM (AD Becke, J.Chem.Phys. 98, 5648 (1993) doi:10.1063/1.464913) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -17807,165 +28219,413 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 6.0 + Time prior to 1st pass: 6.0 - Time after variat. SCF: 28.9 - Time prior to 1st pass: 28.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9086770540 -1.29D+02 4.47D-03 5.45D-02 29.1 - d= 0,ls=0.0,diis 2 -128.9092022402 -5.25D-04 2.18D-03 2.19D-03 29.2 - d= 0,ls=0.0,diis 3 -128.9092369988 -3.48D-05 1.03D-03 1.71D-03 29.3 - d= 0,ls=0.0,diis 4 -128.9093588523 -1.22D-04 2.94D-06 2.66D-09 29.4 - d= 0,ls=0.0,diis 5 -128.9093588525 -2.25D-10 2.12D-07 7.83D-11 29.5 + d= 0,ls=0.0,diis 1 -128.9086770207 -1.29D+02 2.23D-03 1.36D-02 6.0 + 2.23D-03 1.36D-02 + d= 0,ls=0.0,diis 2 -128.9092022072 -5.25D-04 1.09D-03 5.47D-04 6.0 + 1.09D-03 5.47D-04 + d= 0,ls=0.0,diis 3 -128.9092369985 -3.48D-05 5.17D-04 4.26D-04 6.0 + 5.17D-04 4.26D-04 + d= 0,ls=0.0,diis 4 -128.9093588521 -1.22D-04 1.47D-06 6.64D-10 6.0 + 1.47D-06 6.64D-10 + d= 0,ls=0.0,diis 5 -128.9093588523 -2.25D-10 1.06D-07 1.95D-11 6.1 + 1.06D-07 1.95D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.909358852505 - One electron energy = -182.449136605466 - Coulomb energy = 65.989993605155 - Exchange-Corr. energy = -12.450215852195 + Total DFT energy = -128.909358852327 + One electron energy = -182.449136583503 + Coulomb energy = 65.989993580128 + Exchange-Corr. energy = -12.450215848952 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999385405 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.095071D+01 - MO Center= 7.4D-19, 4.2D-19, 2.9D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.095071D+01 + MO Center= -4.5D-18, -2.0D-18, -1.8D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999286 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.456275D+00 - MO Center= -5.0D-17, -4.8D-17, -8.5D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.456275D+00 + MO Center= 9.2D-17, -7.8D-17, -2.4D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.568960 1 Ne s 3 0.517328 1 Ne s 1 -0.259000 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-5.681280D-01 - MO Center= -1.3D-19, 2.0D-17, -3.0D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-5.681280D-01 + MO Center= -4.5D-17, 3.4D-17, -9.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.801576 1 Ne py 8 0.327479 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-5.681280D-01 - MO Center= 2.7D-17, 5.0D-17, 3.5D-17, r^2= 3.5D-01 + 6 0.783010 1 Ne pz 9 0.319894 1 Ne pz + 4 0.159546 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-5.681280D-01 + MO Center= -1.3D-17, 1.0D-17, 6.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.796652 1 Ne pz 9 0.325467 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-5.681280D-01 - MO Center= 1.1D-16, -1.3D-17, 3.4D-17, r^2= 3.5D-01 + 5 0.704701 1 Ne py 4 -0.354444 1 Ne px + 8 0.287901 1 Ne py 6 0.162318 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-5.681280D-01 + MO Center= -1.8D-17, -8.7D-17, 7.3D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.798603 1 Ne px 7 0.326264 1 Ne px - + 4 0.705334 1 Ne px 5 0.376771 1 Ne py + 7 0.288160 1 Ne px 8 0.153927 1 Ne py + Vector 6 Occ=0.000000D+00 E= 8.356307D-01 - MO Center= 2.4D-17, 4.1D-16, 9.1D-17, r^2= 1.1D+00 + MO Center= 2.3D-16, 7.0D-16, 1.6D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.055777 1 Ne py 5 -0.771203 1 Ne py - 9 0.206171 1 Ne pz 6 -0.150600 1 Ne pz - + 8 1.016824 1 Ne py 5 -0.742750 1 Ne py + 7 0.302466 1 Ne px 4 -0.220939 1 Ne px + 9 0.181714 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 8.356307D-01 - MO Center= 4.3D-17, 1.7D-17, 2.8D-17, r^2= 1.1D+00 + MO Center= -8.8D-17, 5.4D-17, 7.1D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.944429 1 Ne pz 6 -0.689868 1 Ne pz - 7 0.475715 1 Ne px 4 -0.347491 1 Ne px - 8 -0.200466 1 Ne py - + 7 1.023804 1 Ne px 4 -0.747848 1 Ne px + 8 -0.269999 1 Ne py 5 0.197223 1 Ne py + 9 -0.193297 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 8.356307D-01 - MO Center= 6.3D-16, 4.1D-17, -3.1D-16, r^2= 1.1D+00 + MO Center= 9.0D-17, -1.5D-16, 6.6D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.964814 1 Ne px 4 -0.704758 1 Ne px - 9 -0.473271 1 Ne pz 6 0.345705 1 Ne pz - + 9 1.043098 1 Ne pz 6 -0.761942 1 Ne pz + 8 -0.227171 1 Ne py 5 0.165939 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.099113D+00 - MO Center= -6.2D-16, -3.6D-16, 1.1D-16, r^2= 9.3D-01 + MO Center= -2.9D-16, -5.4D-16, -7.0D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.625747 1 Ne s 2 -1.477447 1 Ne s 10 -0.548097 1 Ne dxx 13 -0.548097 1 Ne dyy 15 -0.548097 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.669695D+00 - MO Center= -9.9D-17, 6.7D-18, 5.4D-17, r^2= 4.1D-01 + MO Center= 1.2D-16, -1.3D-16, 1.4D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.640189 1 Ne dxz 11 -0.302315 1 Ne dxy - 14 -0.268926 1 Ne dyz 10 -0.210920 1 Ne dxx - 13 0.161588 1 Ne dyy - + 14 1.397775 1 Ne dyz 11 0.723849 1 Ne dxy + 12 -0.693750 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.669695D+00 - MO Center= 7.7D-18, -2.4D-18, -4.7D-17, r^2= 4.1D-01 + MO Center= -4.3D-17, -3.0D-17, -1.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.960950 1 Ne dzz 13 -0.608966 1 Ne dyy - 11 0.389641 1 Ne dxy 10 -0.351984 1 Ne dxx - + 13 0.885840 1 Ne dyy 10 -0.784613 1 Ne dxx + 12 -0.414447 1 Ne dxz + Vector 12 Occ=0.000000D+00 E= 2.669695D+00 - MO Center= -2.0D-16, -4.9D-17, -7.9D-18, r^2= 4.1D-01 + MO Center= 2.1D-17, 2.4D-17, -6.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.600520 1 Ne dxy 13 0.324474 1 Ne dyy - 14 0.252870 1 Ne dyz 12 0.241825 1 Ne dxz - 15 -0.166209 1 Ne dzz 10 -0.158266 1 Ne dxx - + 15 0.958763 1 Ne dzz 10 -0.607216 1 Ne dxx + 13 -0.351547 1 Ne dyy 12 0.298392 1 Ne dxz + 11 0.274282 1 Ne dxy + Vector 13 Occ=0.000000D+00 E= 2.669695D+00 - MO Center= -2.2D-17, 1.1D-16, -1.3D-16, r^2= 4.1D-01 + MO Center= -1.5D-17, -8.2D-18, 5.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.266311 1 Ne dyz 10 0.569964 1 Ne dxx - 13 -0.510822 1 Ne dyy 12 0.465276 1 Ne dxz - + 12 -1.018448 1 Ne dxz 14 -1.013080 1 Ne dyz + 11 0.944633 1 Ne dxy + Vector 14 Occ=0.000000D+00 E= 2.669695D+00 - MO Center= -5.1D-17, -5.9D-18, -6.2D-17, r^2= 4.1D-01 + MO Center= -1.5D-17, -7.3D-17, -6.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.117592 1 Ne dyz 10 -0.694055 1 Ne dxx - 13 0.486648 1 Ne dyy 11 -0.440158 1 Ne dxy - 15 0.207407 1 Ne dzz 12 -0.184756 1 Ne dxz - + 11 1.226423 1 Ne dxy 12 1.104840 1 Ne dxz + 13 0.266152 1 Ne dyy 15 -0.253708 1 Ne dzz + Vector 15 Occ=0.000000D+00 E= 4.854274D+00 - MO Center= -5.8D-17, -1.5D-17, -1.7D-17, r^2= 5.6D-01 + MO Center= 2.1D-17, -2.7D-17, 1.3D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.648297 1 Ne s 10 -1.415684 1 Ne dxx 13 -1.415684 1 Ne dyy 15 -1.415684 1 Ne dzz 1 -0.439807 1 Ne s 2 0.395251 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.095071D+01 + MO Center= -3.6D-18, -7.5D-19, -6.7D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999286 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.456275D+00 + MO Center= 1.7D-17, 9.0D-19, -5.9D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.568960 1 Ne s 3 0.517328 1 Ne s + 1 -0.259000 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-5.681280D-01 + MO Center= -4.4D-17, 4.3D-17, 4.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.751445 1 Ne px 7 0.306998 1 Ne px + 6 -0.232688 1 Ne pz 5 -0.172532 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-5.681280D-01 + MO Center= -5.5D-17, 5.0D-17, 2.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.761892 1 Ne pz 9 0.311266 1 Ne pz + 4 0.196493 1 Ne px 5 -0.171733 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-5.681280D-01 + MO Center= 2.7D-17, 1.2D-17, -5.0D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.767673 1 Ne py 8 0.313628 1 Ne py + 4 0.212842 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 8.356307D-01 + MO Center= 3.8D-17, 1.1D-17, -2.8D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.786663 1 Ne py 7 0.732497 1 Ne px + 5 0.574626 1 Ne py 4 -0.535060 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 8.356307D-01 + MO Center= 5.2D-17, 4.7D-17, -2.5D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.757849 1 Ne px 8 0.681371 1 Ne py + 4 -0.553578 1 Ne px 5 -0.497714 1 Ne py + 9 -0.346174 1 Ne pz 6 0.252866 1 Ne pz + + Vector 8 Occ=0.000000D+00 E= 8.356307D-01 + MO Center= 3.0D-16, 3.2D-16, 1.5D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.017621 1 Ne pz 6 -0.743332 1 Ne pz + 8 0.274469 1 Ne py 7 0.218063 1 Ne px + 5 -0.200489 1 Ne py 4 -0.159286 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.099113D+00 + MO Center= -3.6D-16, -4.4D-16, -1.3D-15, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.625747 1 Ne s 2 -1.477447 1 Ne s + 10 -0.548097 1 Ne dxx 13 -0.548097 1 Ne dyy + 15 -0.548097 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.669695D+00 + MO Center= -3.5D-17, 4.9D-17, -2.7D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.362237 1 Ne dyz 12 -1.043868 1 Ne dxz + + Vector 11 Occ=0.000000D+00 E= 2.669695D+00 + MO Center= -1.3D-17, 7.6D-17, 2.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.157936 1 Ne dxy 12 -0.598010 1 Ne dxz + 10 0.591238 1 Ne dxx 14 -0.433196 1 Ne dyz + 13 -0.423311 1 Ne dyy 15 -0.167927 1 Ne dzz + + Vector 12 Occ=0.000000D+00 E= 2.669695D+00 + MO Center= -2.6D-16, 5.5D-17, 4.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.251762 1 Ne dxy 10 -0.644563 1 Ne dxx + 13 0.442504 1 Ne dyy 12 0.349330 1 Ne dxz + 15 0.202060 1 Ne dzz + + Vector 13 Occ=0.000000D+00 E= 2.669695D+00 + MO Center= -2.4D-17, 1.4D-16, -1.5D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.931685 1 Ne dzz 13 -0.578236 1 Ne dyy + 14 -0.472690 1 Ne dyz 10 -0.353449 1 Ne dxx + 12 -0.322112 1 Ne dxz + + Vector 14 Occ=0.000000D+00 E= 2.669695D+00 + MO Center= -6.1D-17, -6.2D-17, -5.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.151927 1 Ne dxz 14 0.852265 1 Ne dyz + 13 -0.538520 1 Ne dyy 10 0.318021 1 Ne dxx + 11 0.259204 1 Ne dxy 15 0.220499 1 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.854274D+00 + MO Center= -1.3D-17, 1.5D-18, -2.9D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.648297 1 Ne s 10 -1.415684 1 Ne dxx + 13 -1.415684 1 Ne dyy 15 -1.415684 1 Ne dzz + 1 -0.439807 1 Ne s 2 0.395251 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.6s wall: 0.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 7 6 8 9 10 + overlap 1.000 1.000 0.995 0.747 0.751 0.742 0.822 0.888 1.000 0.888 + alpha 11 12 13 14 15 + beta 14 13 11 12 15 + overlap 0.649 0.812 0.760 0.688 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.11E-4 2.13E-4 2.14E-4 4.27E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.77E-2 1.80E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 6.30E-2 6.45E-2 6.60E-2 6.65E-2 6.65E-2 6.65E-2 1.33E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 8.00E-3 9.00E-3 1.00E-2 9.57E-3 9.85E-3 1.03E-2 2.05E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.00E-2 1.17E-2 1.40E-2 1.22E-2 1.25E-2 1.30E-2 2.61E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 4.00E-3 5.50E-3 8.00E-3 5.95E-3 6.16E-3 6.40E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.80E-2 1.95E-2 2.00E-2 1.79E-2 1.83E-2 1.91E-2 3.82E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.15E-4 5.17E-4 5.19E-4 4.72E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.80E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.75E-3 2.00E-3 8.95E-4 8.97E-4 8.98E-4 8.98E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 3.13E-3 3.14E-3 3.14E-3 6.27E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 6.30E-2 6.45E-2 6.60E-2 6.71E-2 6.71E-2 6.71E-2 1.34E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.50E-3 3.00E-3 1.86E-3 1.92E-3 1.95E-3 2.56E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 6.00E-3 8.00E-3 7.95E-3 7.98E-3 7.99E-3 7.99E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.30E-2 9.65E-2 9.90E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 +dft:total 1 1 1 9.70E-2 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F T 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17983,12 +28643,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B1B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + Becke 1988 Exchange Functional 0.720 + B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -18000,7 +28662,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18015,7 +28677,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18024,18 +28686,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 B1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -18044,167 +28700,418 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 6.1 + Time prior to 1st pass: 6.1 - Time after variat. SCF: 29.5 - Time prior to 1st pass: 29.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9298524068 -1.29D+02 3.84D-03 3.22D-02 29.6 - d= 0,ls=0.0,diis 2 -128.9302389856 -3.87D-04 1.25D-03 7.04D-04 29.7 - d= 0,ls=0.0,diis 3 -128.9302485516 -9.57D-06 6.00D-04 5.79D-04 29.8 - d= 0,ls=0.0,diis 4 -128.9302897053 -4.12D-05 3.65D-06 3.81D-09 29.9 - d= 0,ls=0.0,diis 5 -128.9302897057 -3.58D-10 2.93D-07 1.51D-10 30.0 + d= 0,ls=0.0,diis 1 -128.9298523727 -1.29D+02 1.92D-03 8.06D-03 6.1 + 1.92D-03 8.06D-03 + d= 0,ls=0.0,diis 2 -128.9302389517 -3.87D-04 6.24D-04 1.76D-04 6.1 + 6.24D-04 1.76D-04 + d= 0,ls=0.0,diis 3 -128.9302485505 -9.60D-06 3.00D-04 1.45D-04 6.1 + 3.00D-04 1.45D-04 + d= 0,ls=0.0,diis 4 -128.9302897043 -4.12D-05 1.83D-06 9.53D-10 6.2 + 1.83D-06 9.53D-10 + d= 0,ls=0.0,diis 5 -128.9302897047 -3.58D-10 1.46D-07 3.77D-11 6.2 + 1.46D-07 3.77D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.930289705694 - One electron energy = -182.489980915349 - Coulomb energy = 66.038145922023 - Exchange-Corr. energy = -12.478454712368 + Total DFT energy = -128.930289704688 + One electron energy = -182.489980903167 + Coulomb energy = 66.038145908137 + Exchange-Corr. energy = -12.478454709658 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999388549 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.113754D+01 - MO Center= 3.3D-18, -2.9D-18, -1.4D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.113754D+01 + MO Center= 3.4D-19, -2.2D-18, 2.3D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999600 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.493926D+00 - MO Center= 3.0D-17, -2.0D-17, -1.9D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.493926D+00 + MO Center= 4.3D-17, -2.6D-17, -1.6D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.570682 1 Ne s 3 0.516037 1 Ne s 1 -0.258823 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-5.910254D-01 - MO Center= -3.3D-17, -1.1D-16, 3.7D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-5.910254D-01 + MO Center= -6.5D-17, -3.8D-17, 3.4D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.783887 1 Ne pz 9 0.319188 1 Ne pz - 4 0.181061 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-5.910254D-01 - MO Center= -4.4D-17, 2.6D-17, 6.0D-17, r^2= 3.5D-01 + 5 0.699253 1 Ne py 6 -0.395719 1 Ne pz + 8 0.284726 1 Ne py 9 -0.161131 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-5.910254D-01 + MO Center= -1.1D-17, -1.2D-17, -1.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.784361 1 Ne px 7 0.319381 1 Ne px - 6 -0.182979 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-5.910254D-01 - MO Center= -4.5D-17, 7.6D-17, -6.6D-17, r^2= 3.5D-01 + 6 0.700547 1 Ne pz 5 0.398094 1 Ne py + 9 0.285253 1 Ne pz 8 0.162098 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-5.910254D-01 + MO Center= 7.4D-18, -3.7D-17, 8.3D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.803986 1 Ne py 8 0.327372 1 Ne py - + 4 0.803256 1 Ne px 7 0.327075 1 Ne px + Vector 6 Occ=0.000000D+00 E= 8.580864D-01 - MO Center= 1.1D-15, -2.8D-16, -4.7D-16, r^2= 1.1D+00 + MO Center= 6.6D-17, 4.1D-17, 6.9D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.968573 1 Ne px 4 -0.706767 1 Ne px - 9 -0.396995 1 Ne pz 6 0.289687 1 Ne pz - 8 -0.251501 1 Ne py 5 0.183520 1 Ne py - + 8 0.901170 1 Ne py 5 -0.657583 1 Ne py + 7 0.562433 1 Ne px 4 -0.410407 1 Ne px + 9 -0.174798 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 8.580864D-01 - MO Center= -1.5D-17, 7.4D-17, -1.0D-16, r^2= 1.1D+00 + MO Center= -3.0D-16, 8.2D-17, -3.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.937598 1 Ne pz 6 -0.684165 1 Ne pz - 8 -0.457631 1 Ne py 5 0.333933 1 Ne py - 7 0.265470 1 Ne px 4 -0.193713 1 Ne px - + 9 0.794283 1 Ne pz 7 0.675640 1 Ne px + 6 -0.579588 1 Ne pz 4 -0.493014 1 Ne px + 8 -0.267611 1 Ne py 5 0.195276 1 Ne py + Vector 8 Occ=0.000000D+00 E= 8.580864D-01 - MO Center= 8.9D-17, 1.6D-16, 7.7D-17, r^2= 1.1D+00 + MO Center= 1.3D-16, -1.5D-16, -1.2D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.941442 1 Ne py 5 -0.686970 1 Ne py - 7 0.387793 1 Ne px 9 0.349708 1 Ne pz - 4 -0.282973 1 Ne px 6 -0.255182 1 Ne pz - + 9 0.705373 1 Ne pz 7 -0.621427 1 Ne px + 8 0.524661 1 Ne py 6 -0.514710 1 Ne pz + 4 0.453455 1 Ne px 5 -0.382845 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.122254D+00 - MO Center= -1.1D-15, 6.8D-17, 5.0D-16, r^2= 9.3D-01 + MO Center= 1.5D-16, 6.2D-18, 3.9D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.631373 1 Ne s 2 -1.476102 1 Ne s 10 -0.550818 1 Ne dxx 13 -0.550818 1 Ne dyy 15 -0.550818 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.704524D+00 - MO Center= -2.0D-16, -6.5D-18, 1.5D-16, r^2= 4.1D-01 + MO Center= 8.4D-18, -1.7D-16, 7.2D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.694104 1 Ne dxz 14 0.322616 1 Ne dyz - + 10 0.902815 1 Ne dxx 13 -0.720761 1 Ne dyy + 11 0.451115 1 Ne dxy 12 -0.245782 1 Ne dxz + 15 -0.182054 1 Ne dzz + Vector 11 Occ=0.000000D+00 E= 2.704524D+00 - MO Center= 9.6D-18, -1.1D-16, -1.8D-17, r^2= 4.1D-01 + MO Center= -7.7D-18, 1.2D-17, 2.6D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.611825 1 Ne dyz 13 0.305590 1 Ne dyy - 12 -0.270548 1 Ne dxz 11 0.220322 1 Ne dxy - 10 -0.158391 1 Ne dxx - + 14 1.385856 1 Ne dyz 11 0.708898 1 Ne dxy + 12 -0.672360 1 Ne dxz 10 -0.201978 1 Ne dxx + Vector 12 Occ=0.000000D+00 E= 2.704524D+00 - MO Center= -9.2D-17, -8.1D-18, 3.3D-17, r^2= 4.1D-01 + MO Center= 8.1D-17, -2.0D-17, -1.3D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.156271 1 Ne dxy 13 0.673967 1 Ne dyy - 14 -0.515223 1 Ne dyz 15 -0.391701 1 Ne dzz - 10 -0.282266 1 Ne dxx 12 0.151362 1 Ne dxz - + 12 1.561288 1 Ne dxz 11 0.559664 1 Ne dxy + 14 0.469979 1 Ne dyz + Vector 13 Occ=0.000000D+00 E= 2.704524D+00 - MO Center= -6.0D-17, 2.2D-16, -8.8D-17, r^2= 4.1D-01 + MO Center= -1.7D-16, -1.4D-16, 6.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.267390 1 Ne dxy 13 -0.658379 1 Ne dyy - 15 0.417803 1 Ne dzz 10 0.240576 1 Ne dxx - 12 -0.182280 1 Ne dxz 14 0.169405 1 Ne dyz - + 11 1.382332 1 Ne dxy 14 -0.831207 1 Ne dyz + 13 0.344829 1 Ne dyy 15 -0.217811 1 Ne dzz + 12 -0.182450 1 Ne dxz + Vector 14 Occ=0.000000D+00 E= 2.704524D+00 - MO Center= 3.5D-18, 1.9D-17, 3.6D-17, r^2= 4.1D-01 + MO Center= -3.4D-17, 3.1D-17, -4.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.914205 1 Ne dxx 15 -0.805235 1 Ne dzz - + 15 0.947387 1 Ne dzz 13 -0.589783 1 Ne dyy + 14 -0.408607 1 Ne dyz 10 -0.357604 1 Ne dxx + 11 0.264374 1 Ne dxy + Vector 15 Occ=0.000000D+00 E= 4.891506D+00 - MO Center= -2.1D-17, -1.0D-17, 1.5D-17, r^2= 5.6D-01 + MO Center= 4.6D-18, -1.0D-17, -2.1D-18, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.642958 1 Ne s 10 -1.414626 1 Ne dxx 13 -1.414626 1 Ne dyy 15 -1.414626 1 Ne dzz 1 -0.439210 1 Ne s 2 0.397796 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.113754D+01 + MO Center= -3.4D-18, -6.6D-19, -7.4D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999600 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.493926D+00 + MO Center= 1.7D-17, 6.8D-17, -3.5D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.570682 1 Ne s 3 0.516037 1 Ne s + 1 -0.258823 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-5.910254D-01 + MO Center= 6.7D-17, 3.1D-17, -6.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.555736 1 Ne py 6 0.436891 1 Ne pz + 4 -0.387113 1 Ne px 8 0.226288 1 Ne py + 9 0.177896 1 Ne pz 7 -0.157627 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-5.910254D-01 + MO Center= 2.5D-17, -1.5D-19, 4.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.581901 1 Ne px 6 0.556705 1 Ne pz + 7 0.236942 1 Ne px 9 0.226682 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-5.910254D-01 + MO Center= -5.1D-17, -7.4D-17, 6.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.582826 1 Ne py 4 0.401383 1 Ne px + 6 -0.385718 1 Ne pz 8 0.237319 1 Ne py + 7 0.163437 1 Ne px 9 -0.157059 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 8.580864D-01 + MO Center= -1.4D-16, 8.7D-17, -3.1D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.956086 1 Ne pz 6 -0.697655 1 Ne pz + 7 0.482798 1 Ne px 4 -0.352297 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 8.580864D-01 + MO Center= 9.2D-17, -5.4D-17, -4.6D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.792547 1 Ne py 7 -0.610185 1 Ne px + 5 -0.578321 1 Ne py 4 0.445252 1 Ne px + 9 0.398164 1 Ne pz 6 -0.290540 1 Ne pz + + Vector 8 Occ=0.000000D+00 E= 8.580864D-01 + MO Center= 1.3D-16, 1.1D-16, -4.5D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.744024 1 Ne px 8 0.720460 1 Ne py + 4 -0.542914 1 Ne px 5 -0.525719 1 Ne py + 9 -0.293865 1 Ne pz 6 0.214433 1 Ne pz + + Vector 9 Occ=0.000000D+00 E= 1.122254D+00 + MO Center= 2.4D-17, -9.3D-17, 3.9D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.631373 1 Ne s 2 -1.476102 1 Ne s + 10 -0.550818 1 Ne dxx 13 -0.550818 1 Ne dyy + 15 -0.550818 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.704524D+00 + MO Center= 5.9D-17, 1.2D-17, -1.1D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.875464 1 Ne dxz 14 -0.817156 1 Ne dyz + 13 0.647572 1 Ne dyy 15 -0.523415 1 Ne dzz + 11 0.385181 1 Ne dxy + + Vector 11 Occ=0.000000D+00 E= 2.704524D+00 + MO Center= -2.1D-17, -4.8D-17, -6.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.215475 1 Ne dyz 11 1.093123 1 Ne dxy + 12 0.567871 1 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.704524D+00 + MO Center= -3.1D-16, 2.0D-17, -1.0D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.959337 1 Ne dxx 15 -0.650845 1 Ne dzz + 13 -0.308492 1 Ne dyy 11 -0.232800 1 Ne dxy + 12 0.203622 1 Ne dxz 14 0.161730 1 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.704524D+00 + MO Center= 1.3D-16, -1.0D-16, 8.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.901671 1 Ne dxy 14 -0.888820 1 Ne dyz + 13 -0.650032 1 Ne dyy 15 0.421219 1 Ne dzz + 12 0.303880 1 Ne dxz 10 0.228813 1 Ne dxx + + Vector 14 Occ=0.000000D+00 E= 2.704524D+00 + MO Center= -9.7D-17, -9.0D-17, 7.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.333147 1 Ne dxz 11 -0.888545 1 Ne dxy + 15 0.353276 1 Ne dzz 13 -0.247487 1 Ne dyy + 14 0.196768 1 Ne dyz + + Vector 15 Occ=0.000000D+00 E= 4.891506D+00 + MO Center= -1.1D-17, 5.4D-18, 2.3D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.642958 1 Ne s 10 -1.414626 1 Ne dxx + 13 -1.414626 1 Ne dyy 15 -1.414626 1 Ne dzz + 1 -0.439210 1 Ne s 2 0.397796 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 8 6 7 9 12 + overlap 1.000 1.000 0.902 0.823 0.762 0.966 0.962 0.928 1.000 0.754 + alpha 11 12 13 14 15 + beta 11 11 14 13 15 + overlap 0.697 0.686 0.644 0.655 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.12E-4 2.14E-4 2.16E-4 4.32E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.80E-2 7.90E-2 8.00E-2 8.08E-2 8.08E-2 8.08E-2 1.62E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 1.70E-2 2.20E-2 2.60E-2 2.19E-2 2.25E-2 2.33E-2 4.67E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.20E-2 1.42E-2 1.80E-2 1.46E-2 1.51E-2 1.55E-2 3.10E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 6.00E-3 7.00E-3 9.00E-3 6.08E-3 6.20E-3 6.34E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.60E-2 1.72E-2 1.90E-2 1.64E-2 1.72E-2 1.79E-2 3.57E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.15E-4 5.16E-4 5.18E-4 4.71E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.68E-5 3.77E-5 7.53E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 8.92E-4 8.94E-4 8.95E-4 8.95E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 3.16E-3 3.16E-3 3.16E-3 6.32E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.80E-2 7.90E-2 8.00E-2 8.14E-2 8.14E-2 8.14E-2 1.63E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.50E-3 4.00E-3 1.89E-3 1.94E-3 1.96E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.00E-3 8.00E-3 8.11E-3 8.14E-3 8.16E-3 8.16E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.530000 + 2 T T F F T 0.730000 0.000000 + 3 F F T T F 0.000000 0.470000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -18222,12 +29129,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.530 + Becke 1988 Exchange Functional 0.470 + Lee-Yang-Parr Correlation Functional 0.730 + Grid Information ---------------- Grid used for XC integration: medium @@ -18239,7 +29148,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18254,7 +29163,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18263,19 +29172,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.53000000 Hartree-Fock Exchange - 0.27000000 Moller-Plesset 2nd Order Correlation - 1.00000000 B2PLYP (S Grimme, J.Chem.Phys. 124, 034108 (2006) doi:10.1063/1.2148954) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -18284,171 +29186,419 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 6.2 + Time prior to 1st pass: 6.2 - Time after variat. SCF: 30.1 - Time prior to 1st pass: 30.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.8090855920 -1.29D+02 2.69D-03 1.69D-02 30.1 - d= 0,ls=0.0,diis 2 -128.8092892135 -2.04D-04 9.73D-04 5.65D-04 30.2 - d= 0,ls=0.0,diis 3 -128.8093110512 -2.18D-05 4.02D-04 2.62D-04 30.3 - d= 0,ls=0.0,diis 4 -128.8093294675 -1.84D-05 5.33D-06 7.19D-09 30.4 - d= 0,ls=0.0,diis 5 -128.8093294683 -7.90D-10 3.70D-07 2.48D-10 30.4 + d= 0,ls=0.0,diis 1 -128.8090855702 -1.29D+02 1.35D-03 4.22D-03 6.2 + 1.35D-03 4.22D-03 + d= 0,ls=0.0,diis 2 -128.8092891917 -2.04D-04 4.87D-04 1.41D-04 6.2 + 4.87D-04 1.41D-04 + d= 0,ls=0.0,diis 3 -128.8093110509 -2.19D-05 2.01D-04 6.55D-05 6.2 + 2.01D-04 6.55D-05 + d= 0,ls=0.0,diis 4 -128.8093294674 -1.84D-05 2.66D-06 1.80D-09 6.3 + 2.66D-06 1.80D-09 + d= 0,ls=0.0,diis 5 -128.8093294682 -7.90D-10 1.85D-07 6.20D-11 6.3 + 1.85D-07 6.20D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.809329468325 - One electron energy = -182.484005174764 - Coulomb energy = 66.032450471233 - Exchange-Corr. energy = -12.357774764793 + Total DFT energy = -128.809329468171 + One electron energy = -182.484005161193 + Coulomb energy = 66.032450455814 + Exchange-Corr. energy = -12.357774762793 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999386313 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.171344D+01 - MO Center= 3.4D-18, -6.2D-18, 2.5D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.171344D+01 + MO Center= -6.2D-19, -8.3D-18, -4.5D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999786 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.651780D+00 - MO Center= -7.7D-17, 5.6D-17, -3.6D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.651780D+00 + MO Center= 4.1D-18, 8.4D-17, 1.3D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.573225 1 Ne s 3 0.509417 1 Ne s 1 -0.258596 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-6.867976D-01 - MO Center= 3.0D-17, 3.1D-17, 1.3D-18, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-6.867976D-01 + MO Center= 4.5D-17, 8.4D-18, 5.0D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.618811 1 Ne px 6 -0.448801 1 Ne pz - 5 -0.253981 1 Ne py 7 0.252579 1 Ne px - 9 -0.183186 1 Ne pz - - Vector 4 Occ=2.000000D+00 E=-6.867976D-01 - MO Center= 1.1D-17, 3.4D-17, 1.1D-17, r^2= 3.5D-01 + 4 0.665142 1 Ne px 6 -0.390135 1 Ne pz + 7 0.271490 1 Ne px 5 0.232887 1 Ne py + 9 -0.159241 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-6.867976D-01 + MO Center= -2.5D-17, -1.1D-17, -2.8D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.629022 1 Ne py 4 0.437913 1 Ne px - 8 0.256747 1 Ne py 6 0.247829 1 Ne pz - 7 0.178742 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-6.867976D-01 - MO Center= 7.0D-17, -9.0D-17, 1.5D-16, r^2= 3.5D-01 + 6 0.697208 1 Ne pz 4 0.403085 1 Ne px + 9 0.284578 1 Ne pz 7 0.164526 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-6.867976D-01 + MO Center= -1.6D-17, -7.2D-17, -3.6D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.621300 1 Ne pz 5 -0.434374 1 Ne py - 4 0.272325 1 Ne px 9 0.253595 1 Ne pz - 8 -0.177298 1 Ne py - + 5 0.770934 1 Ne py 8 0.314671 1 Ne py + 4 -0.209677 1 Ne px + Vector 6 Occ=0.000000D+00 E= 9.262832D-01 - MO Center= -6.0D-17, 1.9D-16, 1.1D-16, r^2= 1.1D+00 + MO Center= -2.8D-16, 7.1D-17, 1.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.841320 1 Ne py 9 0.629430 1 Ne pz - 5 -0.614374 1 Ne py 6 -0.459641 1 Ne pz - 7 -0.233645 1 Ne px 4 0.170619 1 Ne px - + 7 1.017592 1 Ne px 4 -0.743096 1 Ne px + 9 -0.267836 1 Ne pz 8 -0.226632 1 Ne py + 6 0.195587 1 Ne pz 5 0.165498 1 Ne py + Vector 7 Occ=0.000000D+00 E= 9.262832D-01 - MO Center= -3.1D-16, -3.7D-17, -1.3D-16, r^2= 1.1D+00 + MO Center= 1.4D-16, 5.9D-16, 6.9D-18, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.036066 1 Ne px 4 -0.756587 1 Ne px - 9 0.281428 1 Ne pz 6 -0.205513 1 Ne pz - + 8 1.037776 1 Ne py 5 -0.757836 1 Ne py + 7 0.261437 1 Ne px 4 -0.190915 1 Ne px + Vector 8 Occ=0.000000D+00 E= 9.262832D-01 - MO Center= 8.6D-18, 3.3D-17, 1.4D-17, r^2= 1.1D+00 + MO Center= 2.2D-17, -2.5D-17, 1.8D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.826564 1 Ne pz 8 -0.666944 1 Ne py - 6 -0.603598 1 Ne pz 5 0.487036 1 Ne py - 7 -0.174838 1 Ne px - + 9 1.036143 1 Ne pz 6 -0.756643 1 Ne pz + 7 0.233984 1 Ne px 8 -0.173923 1 Ne py + 4 -0.170867 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.191774D+00 - MO Center= 2.5D-16, -1.4D-16, -5.0D-17, r^2= 9.3D-01 + MO Center= 9.4D-17, -6.1D-16, -3.7D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.652509 1 Ne s 2 -1.471929 1 Ne s 10 -0.561626 1 Ne dxx 13 -0.561626 1 Ne dyy 15 -0.561626 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.820242D+00 - MO Center= 1.9D-16, -2.0D-16, 2.1D-16, r^2= 4.1D-01 + MO Center= -1.5D-17, 1.5D-16, -2.3D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.334938 1 Ne dxz 11 -0.877602 1 Ne dxy - 14 -0.604920 1 Ne dyz - + 12 1.242376 1 Ne dxz 11 -1.009183 1 Ne dxy + 15 -0.357165 1 Ne dzz 14 -0.224942 1 Ne dyz + 13 0.213049 1 Ne dyy + Vector 11 Occ=0.000000D+00 E= 2.820242D+00 - MO Center= 4.5D-17, -1.1D-16, -5.8D-17, r^2= 4.1D-01 + MO Center= -3.1D-17, 3.0D-17, 1.4D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.006486 1 Ne dxy 13 -0.680136 1 Ne dyy - 14 -0.642270 1 Ne dyz 10 0.408398 1 Ne dxx - 12 0.409934 1 Ne dxz 15 0.271738 1 Ne dzz - + 13 0.946209 1 Ne dyy 15 -0.522268 1 Ne dzz + 10 -0.423941 1 Ne dxx 14 0.408491 1 Ne dyz + 11 0.313868 1 Ne dxy 12 -0.197539 1 Ne dxz + Vector 12 Occ=0.000000D+00 E= 2.820242D+00 - MO Center= 5.0D-18, 8.3D-18, 1.2D-16, r^2= 4.1D-01 + MO Center= 2.7D-17, -4.8D-17, 1.4D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.431576 1 Ne dyz 12 0.890891 1 Ne dxz - 11 0.362393 1 Ne dxy - + 14 1.646927 1 Ne dyz 11 -0.370541 1 Ne dxy + 13 -0.199854 1 Ne dyy 10 0.185904 1 Ne dxx + Vector 13 Occ=0.000000D+00 E= 2.820242D+00 - MO Center= -9.4D-17, 7.1D-17, 7.8D-17, r^2= 4.1D-01 + MO Center= 1.1D-16, -4.7D-18, -9.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.987223 1 Ne dxy 13 0.727034 1 Ne dyy - 12 0.487582 1 Ne dxz 15 -0.450252 1 Ne dzz - 14 -0.414523 1 Ne dyz 10 -0.276781 1 Ne dxx - + 10 0.824996 1 Ne dxx 15 -0.755381 1 Ne dzz + 12 -0.671361 1 Ne dxz 14 -0.187702 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.820242D+00 - MO Center= 1.5D-16, -1.8D-17, 9.4D-17, r^2= 4.1D-01 + MO Center= 1.7D-16, 1.2D-16, 7.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.855873 1 Ne dxx 15 -0.838054 1 Ne dzz - 11 -0.332961 1 Ne dxy - + 11 1.320539 1 Ne dxy 12 0.982760 1 Ne dxz + 10 0.290390 1 Ne dxx 14 0.186911 1 Ne dyz + 15 -0.169925 1 Ne dzz + Vector 15 Occ=0.000000D+00 E= 5.051740D+00 - MO Center= -4.6D-18, -3.3D-17, 2.0D-18, r^2= 5.5D-01 + MO Center= -9.6D-18, 3.5D-18, -1.2D-17, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.623037 1 Ne s 10 -1.410362 1 Ne dxx 13 -1.410362 1 Ne dyy 15 -1.410362 1 Ne dzz 1 -0.438939 1 Ne s 2 0.409438 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.171344D+01 + MO Center= -7.6D-18, 1.2D-18, -4.3D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999786 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.651780D+00 + MO Center= 5.0D-17, 3.1D-18, -1.7D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.573225 1 Ne s 3 0.509417 1 Ne s + 1 -0.258596 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-6.867976D-01 + MO Center= -1.8D-17, -3.6D-17, -3.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.623111 1 Ne py 6 0.460382 1 Ne pz + 8 0.254334 1 Ne py 4 0.220536 1 Ne px + 9 0.187913 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-6.867976D-01 + MO Center= 4.3D-17, -8.4D-17, 6.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.507345 1 Ne px 5 -0.477911 1 Ne py + 6 0.403803 1 Ne pz 7 0.207082 1 Ne px + 8 -0.195068 1 Ne py 9 0.164820 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-6.867976D-01 + MO Center= -7.4D-17, -8.6D-18, 8.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.585508 1 Ne px 6 -0.523303 1 Ne pz + 7 0.238986 1 Ne px 9 -0.213596 1 Ne pz + 5 0.179413 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 9.262832D-01 + MO Center= 9.1D-17, 1.2D-16, 1.9D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.915301 1 Ne py 5 -0.668399 1 Ne py + 7 0.553187 1 Ne px 4 -0.403964 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 9.262832D-01 + MO Center= -1.5D-16, 6.2D-17, 2.3D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.859227 1 Ne pz 6 -0.627450 1 Ne pz + 7 -0.599069 1 Ne px 4 0.437470 1 Ne px + 8 0.247865 1 Ne py 5 -0.181004 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 9.262832D-01 + MO Center= -3.3D-18, -2.3D-17, 4.1D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.702632 1 Ne px 9 0.636806 1 Ne pz + 4 -0.513097 1 Ne px 8 -0.509291 1 Ne py + 6 -0.465027 1 Ne pz 5 0.371909 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.191774D+00 + MO Center= 1.9D-17, -1.4D-16, -7.9D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.652509 1 Ne s 2 -1.471929 1 Ne s + 10 -0.561626 1 Ne dxx 13 -0.561626 1 Ne dyy + 15 -0.561626 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.820242D+00 + MO Center= -4.1D-18, -1.4D-17, 1.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.254136 1 Ne dxy 12 -1.084628 1 Ne dxz + 10 0.282078 1 Ne dxx 13 -0.168625 1 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.820242D+00 + MO Center= -3.8D-18, 9.1D-17, 9.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.252085 1 Ne dxz 11 1.070805 1 Ne dxy + 14 0.378326 1 Ne dyz 13 0.188710 1 Ne dyy + 15 -0.188823 1 Ne dzz + + Vector 12 Occ=0.000000D+00 E= 2.820242D+00 + MO Center= 2.4D-16, -1.1D-16, -6.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.898816 1 Ne dyz 10 -0.805536 1 Ne dxx + 15 0.566339 1 Ne dzz 12 -0.326042 1 Ne dxz + 13 0.239198 1 Ne dyy 11 0.179270 1 Ne dxy + + Vector 13 Occ=0.000000D+00 E= 2.820242D+00 + MO Center= -3.4D-19, 3.4D-18, 1.8D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.795124 1 Ne dyy 15 -0.793807 1 Ne dzz + 14 0.496231 1 Ne dyz 12 -0.377966 1 Ne dxz + 11 -0.293579 1 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.820242D+00 + MO Center= 2.0D-17, -6.8D-18, -6.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.339319 1 Ne dyz 10 0.521096 1 Ne dxx + 13 -0.496504 1 Ne dyy 11 -0.402731 1 Ne dxy + + Vector 15 Occ=0.000000D+00 E= 5.051740D+00 + MO Center= 9.0D-18, -7.9D-18, 3.1D-18, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.623037 1 Ne s 10 -1.410362 1 Ne dxx + 13 -1.410362 1 Ne dyy 15 -1.410362 1 Ne dzz + 1 -0.438939 1 Ne s 2 0.409438 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.4s wall: 0.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 7 6 8 9 10 + overlap 1.000 1.000 0.979 0.737 0.742 0.773 0.957 0.788 1.000 0.848 + alpha 11 12 13 14 15 + beta 13 14 12 11 15 + overlap 0.840 0.916 0.725 0.911 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.12E-4 2.14E-4 2.15E-4 4.30E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.00E-2 5.27E-2 5.60E-2 5.55E-2 5.55E-2 5.55E-2 1.11E-2 0.0 0.0 0.0 +dft:xcrho 35 42 50 7.00E-3 8.50E-3 1.00E-2 9.26E-3 9.92E-3 1.03E-2 2.07E-4 0.0 0.0 0.0 +dft:tabcd 35 42 50 1.00E-2 1.30E-2 1.70E-2 1.25E-2 1.33E-2 1.48E-2 2.96E-4 0.0 0.0 0.0 +dft:ebf 35 42 50 8.00E-3 8.50E-3 9.00E-3 5.90E-3 6.27E-3 6.60E-3 1.32E-4 0.0 0.0 0.0 +dft:excf 35 42 50 5.00E-3 5.75E-3 6.00E-3 5.57E-3 5.86E-3 6.05E-3 1.21E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 5.20E-4 5.22E-4 5.24E-4 4.76E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.74E-5 3.96E-5 7.92E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.83E-4 8.84E-4 8.86E-4 8.86E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 3.14E-3 3.14E-3 3.14E-3 6.29E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.00E-2 5.27E-2 5.60E-2 5.60E-2 5.60E-2 5.60E-2 1.12E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.00E-3 1.00E-3 1.86E-3 1.93E-3 1.95E-3 2.56E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 6.50E-3 8.00E-3 8.12E-3 8.16E-3 8.17E-3 8.17E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.10E-2 8.37E-2 8.60E-2 9.12E-2 9.12E-2 9.12E-2 9.12E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.90E-2 9.07E-2 9.40E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 T T T F T 0.810000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 0.190000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -18466,12 +29616,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + Grid Information ---------------- Grid used for XC integration: medium @@ -18483,7 +29637,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18498,7 +29652,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18507,18 +29661,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3LYP (PJ Stephens, FJ Devlin, CF Chabalowski, MJ Frisch, J.Phys.Chem. 98, 11623 (1994) doi:10.1021/j100096a001) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -18527,168 +29675,410 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 6.3 + Time prior to 1st pass: 6.3 - Time after variat. SCF: 30.5 - Time prior to 1st pass: 30.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9476256836 -1.29D+02 5.67D-03 5.90D-02 30.6 - d= 0,ls=0.0,diis 2 -128.9482232716 -5.98D-04 2.86D-03 3.94D-03 30.7 - d= 0,ls=0.0,diis 3 -128.9483025783 -7.93D-05 1.32D-03 2.81D-03 30.8 - d= 0,ls=0.0,diis 4 -128.9485032560 -2.01D-04 2.76D-06 2.27D-09 30.8 - d= 0,ls=0.0,diis 5 -128.9485032562 -2.48D-10 2.42D-07 9.98D-11 30.9 + d= 0,ls=0.0,diis 1 -128.9476256502 -1.29D+02 2.83D-03 1.48D-02 6.3 + 2.83D-03 1.48D-02 + d= 0,ls=0.0,diis 2 -128.9482232385 -5.98D-04 1.43D-03 9.84D-04 6.3 + 1.43D-03 9.84D-04 + d= 0,ls=0.0,diis 3 -128.9483025778 -7.93D-05 6.62D-04 7.03D-04 6.3 + 6.62D-04 7.03D-04 + d= 0,ls=0.0,diis 4 -128.9485032558 -2.01D-04 1.38D-06 5.66D-10 6.4 + 1.38D-06 5.66D-10 + d= 0,ls=0.0,diis 5 -128.9485032560 -2.48D-10 1.21D-07 2.49D-11 6.4 + 1.21D-07 2.49D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.948503256227 - One electron energy = -182.419111118786 - Coulomb energy = 65.955772580780 - Exchange-Corr. energy = -12.485164718221 + Total DFT energy = -128.948503256049 + One electron energy = -182.419111095967 + Coulomb energy = 65.955772554786 + Exchange-Corr. energy = -12.485164714869 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999381576 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.097122D+01 - MO Center= 6.2D-18, -1.3D-17, 2.7D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.097122D+01 + MO Center= 2.9D-18, 1.6D-18, -2.0D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999269 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.453453D+00 - MO Center= -2.3D-17, 4.3D-17, -4.7D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.453453D+00 + MO Center= 1.6D-17, -9.3D-17, -7.9D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.568431 1 Ne s 3 0.521966 1 Ne s 1 -0.259487 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-5.690453D-01 - MO Center= -3.4D-17, -3.6D-18, 2.3D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-5.690453D-01 + MO Center= 3.5D-17, 2.8D-17, -8.3D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.580952 1 Ne pz 5 0.502250 1 Ne py - 4 -0.240045 1 Ne px 9 0.238301 1 Ne pz - 8 0.206018 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-5.690453D-01 - MO Center= 7.5D-17, -8.8D-17, 8.6D-17, r^2= 3.5D-01 + 6 0.725582 1 Ne pz 9 0.297626 1 Ne pz + 4 -0.246718 1 Ne px 5 -0.245035 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-5.690453D-01 + MO Center= -5.5D-17, 6.0D-17, -3.7D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.539690 1 Ne pz 5 -0.423149 1 Ne py - 4 0.420786 1 Ne px 9 0.221375 1 Ne pz - 8 -0.173571 1 Ne py 7 0.172602 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-5.690453D-01 - MO Center= 2.4D-17, 1.7D-17, -5.7D-17, r^2= 3.5D-01 + 4 0.755025 1 Ne px 7 0.309704 1 Ne px + 5 -0.205484 1 Ne py 6 0.187336 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-5.690453D-01 + MO Center= 4.3D-17, 9.1D-17, 7.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.642416 1 Ne px 5 0.464835 1 Ne py - 7 0.263513 1 Ne px 8 0.190671 1 Ne py - + 5 0.738319 1 Ne py 8 0.302851 1 Ne py + 6 0.292946 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 8.223173D-01 - MO Center= -2.4D-15, -1.2D-15, -4.1D-17, r^2= 1.1D+00 + MO Center= 6.9D-17, -8.1D-16, -8.8D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.960056 1 Ne px 4 -0.702167 1 Ne px - 8 0.485786 1 Ne py 5 -0.355295 1 Ne py - + 8 1.045669 1 Ne py 5 -0.764783 1 Ne py + 9 0.220526 1 Ne pz 6 -0.161289 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 8.223173D-01 - MO Center= 2.2D-16, -5.3D-16, -3.5D-17, r^2= 1.1D+00 + MO Center= -1.1D-15, -3.2D-16, 8.6D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.959774 1 Ne py 5 -0.701960 1 Ne py - 7 -0.485848 1 Ne px 4 0.355340 1 Ne px - + 7 0.841325 1 Ne px 9 -0.628835 1 Ne pz + 4 -0.615329 1 Ne px 6 0.459918 1 Ne pz + 8 0.233462 1 Ne py 5 -0.170750 1 Ne py + Vector 8 Occ=0.000000D+00 E= 8.223173D-01 - MO Center= 7.4D-17, -1.2D-17, -7.5D-16, r^2= 1.1D+00 + MO Center= 2.6D-16, -4.1D-17, 3.3D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.075706 1 Ne pz 6 -0.786751 1 Ne pz - + 9 0.844808 1 Ne pz 7 0.658960 1 Ne px + 6 -0.617877 1 Ne pz 4 -0.481951 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.092067D+00 - MO Center= 1.9D-15, 1.7D-15, 6.9D-16, r^2= 9.3D-01 + MO Center= 7.1D-16, 1.1D-15, -8.3D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.629132 1 Ne s 2 -1.477262 1 Ne s 10 -0.550091 1 Ne dxx 13 -0.550091 1 Ne dyy 15 -0.550091 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.675869D+00 - MO Center= -2.2D-16, 2.0D-16, 1.3D-16, r^2= 4.1D-01 + MO Center= 1.7D-17, -3.1D-17, 2.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.277274 1 Ne dyz 12 -1.102284 1 Ne dxz - 11 0.330950 1 Ne dxy - + 14 1.499299 1 Ne dyz 11 0.801622 1 Ne dxy + 12 -0.311569 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.675869D+00 - MO Center= 1.0D-16, 5.6D-17, -8.7D-17, r^2= 4.1D-01 + MO Center= -1.1D-16, -3.7D-17, -9.5D-19, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.354051 1 Ne dxy 14 -0.773900 1 Ne dyz - 12 -0.441868 1 Ne dxz 13 -0.334748 1 Ne dyy - 15 0.262518 1 Ne dzz - + 10 0.860714 1 Ne dxx 13 -0.684651 1 Ne dyy + 11 0.677087 1 Ne dxy 14 -0.232092 1 Ne dyz + 15 -0.176063 1 Ne dzz + Vector 12 Occ=0.000000D+00 E= 2.675869D+00 - MO Center= -4.1D-17, 3.8D-18, 2.1D-17, r^2= 4.1D-01 + MO Center= 1.4D-16, 7.2D-17, -8.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.869645 1 Ne dxy 12 0.850340 1 Ne dxz - 14 0.677664 1 Ne dyz 10 -0.576259 1 Ne dxx - 13 0.415790 1 Ne dyy 15 0.160469 1 Ne dzz - + 12 1.104320 1 Ne dxz 11 -0.969017 1 Ne dxy + 14 0.782763 1 Ne dyz 10 0.269806 1 Ne dxx + 13 -0.185844 1 Ne dyy + Vector 13 Occ=0.000000D+00 E= 2.675869D+00 - MO Center= 2.1D-17, -4.6D-18, 3.5D-17, r^2= 4.1D-01 + MO Center= 3.1D-17, 3.2D-17, 1.4D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.939163 1 Ne dzz 10 -0.543525 1 Ne dxx - 11 -0.534095 1 Ne dxy 13 -0.395637 1 Ne dyy - 12 -0.207286 1 Ne dxz - + 12 1.001478 1 Ne dxz 11 0.802512 1 Ne dxy + 13 0.588217 1 Ne dyy 15 -0.549752 1 Ne dzz + 14 -0.231528 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.675869D+00 - MO Center= -2.5D-17, -1.3D-16, 2.3D-17, r^2= 4.1D-01 + MO Center= -3.2D-17, 9.7D-18, -2.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.907567 1 Ne dxz 13 -0.742811 1 Ne dyy - 10 0.594420 1 Ne dxx 14 0.553712 1 Ne dyz - + 12 0.820918 1 Ne dxz 15 0.811738 1 Ne dzz + 11 0.562081 1 Ne dxy 10 -0.425173 1 Ne dxx + 13 -0.386565 1 Ne dyy 14 -0.178641 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 4.849191D+00 - MO Center= 3.9D-17, 3.2D-17, 4.9D-17, r^2= 5.6D-01 + MO Center= 1.2D-17, 2.3D-17, -3.1D-18, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.644025 1 Ne s 10 -1.414915 1 Ne dxx 13 -1.414915 1 Ne dyy 15 -1.414915 1 Ne dzz 1 -0.439562 1 Ne s 2 0.396703 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.097122D+01 + MO Center= -7.4D-18, 9.7D-19, -7.0D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999269 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.453453D+00 + MO Center= 9.1D-18, -7.6D-17, -1.1D-16, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.568431 1 Ne s 3 0.521966 1 Ne s + 1 -0.259487 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-5.690453D-01 + MO Center= 5.9D-18, -3.8D-18, 3.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.687532 1 Ne px 5 -0.377103 1 Ne py + 7 0.282019 1 Ne px 6 0.180206 1 Ne pz + 8 -0.154684 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-5.690453D-01 + MO Center= 6.5D-18, -3.5D-18, 1.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.675657 1 Ne pz 4 -0.332519 1 Ne px + 5 -0.283371 1 Ne py 9 0.277148 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-5.690453D-01 + MO Center= 2.7D-17, 1.0D-16, 3.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.651825 1 Ne py 6 0.397987 1 Ne pz + 8 0.267372 1 Ne py 4 0.253203 1 Ne px + 9 0.163250 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 8.223173D-01 + MO Center= -8.3D-18, -8.5D-16, -2.4D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.047771 1 Ne py 5 -0.766320 1 Ne py + 9 0.235364 1 Ne pz 6 -0.172141 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.223173D-01 + MO Center= -4.2D-16, -5.9D-18, 3.3D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.073275 1 Ne px 4 -0.784973 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.223173D-01 + MO Center= -4.2D-17, -1.8D-16, 9.2D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.049738 1 Ne pz 6 -0.767758 1 Ne pz + 8 -0.233485 1 Ne py 5 0.170767 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.092067D+00 + MO Center= 4.5D-16, 9.4D-16, -5.0D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.629132 1 Ne s 2 -1.477262 1 Ne s + 10 -0.550091 1 Ne dxx 13 -0.550091 1 Ne dyy + 15 -0.550091 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.675869D+00 + MO Center= 6.5D-17, 3.6D-17, 1.1D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.531968 1 Ne dyz 11 0.600985 1 Ne dxy + 15 0.277168 1 Ne dzz 10 -0.261826 1 Ne dxx + + Vector 11 Occ=0.000000D+00 E= 2.675869D+00 + MO Center= 8.2D-18, 1.3D-18, 1.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.686527 1 Ne dxz 11 -0.359055 1 Ne dxy + + Vector 12 Occ=0.000000D+00 E= 2.675869D+00 + MO Center= -1.8D-16, 1.9D-16, 1.2D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.545053 1 Ne dxy 14 -0.618498 1 Ne dyz + 12 0.370054 1 Ne dxz 13 0.175387 1 Ne dyy + + Vector 13 Occ=0.000000D+00 E= 2.675869D+00 + MO Center= -1.8D-19, 8.7D-17, 7.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.948836 1 Ne dzz 10 -0.558819 1 Ne dxx + 14 -0.496359 1 Ne dyz 13 -0.390016 1 Ne dyy + + Vector 14 Occ=0.000000D+00 E= 2.675869D+00 + MO Center= 1.1D-16, 1.8D-16, 3.1D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.903200 1 Ne dyy 10 -0.779800 1 Ne dxx + 11 -0.328743 1 Ne dxy + + Vector 15 Occ=0.000000D+00 E= 4.849191D+00 + MO Center= -5.8D-18, 8.6D-18, -1.7D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.644025 1 Ne s 10 -1.414915 1 Ne dxx + 13 -1.414915 1 Ne dyy 15 -1.414915 1 Ne dzz + 1 -0.439562 1 Ne s 2 0.396703 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 10 + overlap 1.000 1.000 0.991 0.974 0.974 0.984 0.754 0.765 1.000 0.940 + alpha 11 12 13 14 15 + beta 14 11 12 13 15 + overlap 0.916 0.774 0.682 0.806 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.15E-4 2.17E-4 2.19E-4 4.38E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.77E-2 1.80E-2 1.90E-2 1.90E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.40E-2 5.62E-2 5.80E-2 5.71E-2 5.71E-2 5.71E-2 1.14E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 6.00E-3 9.00E-3 1.10E-2 9.67E-3 9.88E-3 1.03E-2 2.07E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.20E-2 1.32E-2 1.70E-2 1.21E-2 1.25E-2 1.29E-2 2.58E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 5.00E-3 6.50E-3 8.00E-3 6.04E-3 6.19E-3 6.33E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 30 42 50 6.00E-3 9.25E-3 1.10E-2 9.14E-3 9.52E-3 9.92E-3 1.98E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.22E-4 5.24E-4 5.26E-4 4.78E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.71E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.85E-4 8.87E-4 8.89E-4 8.89E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 3.15E-3 3.15E-3 3.15E-3 6.30E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.40E-2 5.62E-2 5.80E-2 5.77E-2 5.77E-2 5.77E-2 1.15E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.50E-3 2.00E-3 1.87E-3 1.92E-3 1.95E-3 2.56E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.25E-3 8.00E-3 8.28E-3 8.31E-3 8.33E-3 8.33E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.40E-2 8.62E-2 8.80E-2 9.28E-2 9.28E-2 9.28E-2 9.28E-2 0.0 0.0 0.0 +dft:total 1 1 1 9.00E-2 9.27E-2 9.50E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F T F F F 0.810000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 1.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F T 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -18706,12 +30096,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1986 Correlation Functional 0.810 non-local + VWN I RPA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -18723,7 +30117,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18738,7 +30132,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18747,18 +30141,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3P86 (unpublished analog of B3LYP) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -18767,169 +30155,411 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 6.4 + Time prior to 1st pass: 6.4 - Time after variat. SCF: 31.0 - Time prior to 1st pass: 31.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -129.1178594446 -1.29D+02 4.77D-03 5.16D-02 31.1 - d= 0,ls=0.0,diis 2 -129.1183628976 -5.03D-04 2.41D-03 2.80D-03 31.1 - d= 0,ls=0.0,diis 3 -129.1184217977 -5.89D-05 1.11D-03 1.97D-03 31.2 - d= 0,ls=0.0,diis 4 -129.1185628409 -1.41D-04 2.82D-06 1.84D-09 31.3 - d= 0,ls=0.0,diis 5 -129.1185628411 -1.84D-10 1.91D-07 6.46D-11 31.4 + d= 0,ls=0.0,diis 1 -129.1178594108 -1.29D+02 2.39D-03 1.29D-02 6.4 + 2.39D-03 1.29D-02 + d= 0,ls=0.0,diis 2 -129.1183628640 -5.03D-04 1.21D-03 7.01D-04 6.4 + 1.21D-03 7.01D-04 + d= 0,ls=0.0,diis 3 -129.1184217973 -5.89D-05 5.56D-04 4.94D-04 6.4 + 5.56D-04 4.94D-04 + d= 0,ls=0.0,diis 4 -129.1185628407 -1.41D-04 1.41D-06 4.59D-10 6.4 + 1.41D-06 4.59D-10 + d= 0,ls=0.0,diis 5 -129.1185628409 -1.84D-10 9.53D-08 1.61D-11 6.5 + 9.53D-08 1.61D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -129.118562841071 - One electron energy = -182.435641154984 - Coulomb energy = 65.974768760920 - Exchange-Corr. energy = -12.657690447006 + Total DFT energy = -129.118562840892 + One electron energy = -182.435641132432 + Coulomb energy = 65.974768735222 + Exchange-Corr. energy = -12.657690443683 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999383615 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.097712D+01 - MO Center= 2.7D-18, -5.8D-18, 7.5D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.097712D+01 + MO Center= 4.0D-18, 3.0D-18, -1.3D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999341 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.478825D+00 - MO Center= -1.3D-17, -5.6D-17, -7.9D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.478825D+00 + MO Center= -5.4D-17, -7.2D-17, -4.2D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.568973 1 Ne s 3 0.518105 1 Ne s 1 -0.259042 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-5.898822D-01 - MO Center= 1.1D-16, 8.3D-17, 4.8D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-5.898822D-01 + MO Center= 2.6D-17, 2.5D-17, -4.5D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.690875 1 Ne px 6 0.301556 1 Ne pz - 5 0.282441 1 Ne py 7 0.282786 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-5.898822D-01 - MO Center= 3.0D-19, -4.2D-17, 8.3D-17, r^2= 3.5D-01 + 4 0.539588 1 Ne px 5 -0.527433 1 Ne py + 6 -0.280494 1 Ne pz 7 0.220862 1 Ne px + 8 -0.215887 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-5.898822D-01 + MO Center= 3.7D-17, 1.0D-17, 2.4D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.649327 1 Ne pz 5 -0.466704 1 Ne py - 9 0.265780 1 Ne pz 8 -0.191030 1 Ne py - - Vector 5 Occ=2.000000D+00 E=-5.898822D-01 - MO Center= -3.1D-17, 3.4D-17, 5.2D-17, r^2= 3.5D-01 + 6 0.728027 1 Ne pz 5 -0.340455 1 Ne py + 9 0.297993 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-5.898822D-01 + MO Center= 4.2D-17, 7.7D-17, 8.5D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.591973 1 Ne py 4 -0.402653 1 Ne px - 6 0.368043 1 Ne pz 8 0.242304 1 Ne py - 7 -0.164812 1 Ne px 9 0.150646 1 Ne pz - + 4 0.595631 1 Ne px 5 0.503908 1 Ne py + 7 0.243802 1 Ne px 8 0.206258 1 Ne py + 6 0.198288 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 8.130935D-01 - MO Center= 1.9D-16, 3.7D-17, -6.3D-17, r^2= 1.1D+00 + MO Center= -1.7D-16, -1.0D-15, 2.9D-18, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.055493 1 Ne px 4 -0.771452 1 Ne px - 8 0.204752 1 Ne py - + 8 1.059102 1 Ne py 5 -0.774090 1 Ne py + 7 0.190517 1 Ne px + Vector 7 Occ=0.000000D+00 E= 8.130935D-01 - MO Center= 2.0D-17, -3.0D-16, -8.8D-16, r^2= 1.1D+00 + MO Center= -1.1D-15, 2.2D-16, 1.2D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.035075 1 Ne pz 6 -0.756528 1 Ne pz - 8 0.294286 1 Ne py 5 -0.215091 1 Ne py - + 7 1.051001 1 Ne px 4 -0.768169 1 Ne px + 8 -0.187611 1 Ne py + Vector 8 Occ=0.000000D+00 E= 8.130935D-01 - MO Center= -1.3D-18, -5.2D-17, -2.3D-17, r^2= 1.1D+00 + MO Center= 1.3D-17, 2.8D-17, -4.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.014690 1 Ne py 5 -0.741629 1 Ne py - 9 -0.290876 1 Ne pz 6 0.212599 1 Ne pz - 7 -0.209568 1 Ne px 4 0.153171 1 Ne px - + 9 1.067555 1 Ne pz 6 -0.780268 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.075214D+00 - MO Center= -1.4D-16, 2.9D-16, 7.9D-16, r^2= 9.3D-01 + MO Center= 1.4D-15, 8.5D-16, 2.2D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.626074 1 Ne s 2 -1.477426 1 Ne s 10 -0.548286 1 Ne dxx 13 -0.548286 1 Ne dyy 15 -0.548286 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.647966D+00 - MO Center= -1.3D-16, 1.4D-16, 3.1D-17, r^2= 4.1D-01 + MO Center= 6.2D-17, -1.8D-16, -1.7D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.369250 1 Ne dxy 15 0.581800 1 Ne dzz - 13 -0.416092 1 Ne dyy 14 -0.204093 1 Ne dyz - 10 -0.165708 1 Ne dxx - + 14 1.171156 1 Ne dyz 11 0.849834 1 Ne dxy + 12 -0.559339 1 Ne dxz 15 0.425274 1 Ne dzz + 13 -0.325267 1 Ne dyy + Vector 11 Occ=0.000000D+00 E= 2.647966D+00 - MO Center= -1.4D-16, -1.8D-16, -1.7D-18, r^2= 4.1D-01 + MO Center= -6.3D-17, 1.4D-16, 1.8D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.888748 1 Ne dyy 10 -0.702377 1 Ne dxx - 11 0.550721 1 Ne dxy 14 0.200366 1 Ne dyz - 15 -0.186371 1 Ne dzz - + 10 0.782537 1 Ne dxx 12 -0.704387 1 Ne dxz + 14 -0.588911 1 Ne dyz 11 0.561087 1 Ne dxy + 13 -0.427019 1 Ne dyy 15 -0.355518 1 Ne dzz + Vector 12 Occ=0.000000D+00 E= 2.647966D+00 - MO Center= -2.1D-17, -3.1D-18, -2.5D-17, r^2= 4.1D-01 + MO Center= 9.9D-18, -1.1D-16, 1.3D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.857132 1 Ne dxy 15 -0.730665 1 Ne dzz - 12 -0.644581 1 Ne dxz 10 0.603876 1 Ne dxx - + 15 -0.825923 1 Ne dzz 14 0.779995 1 Ne dyz + 13 0.677596 1 Ne dyy 11 0.212334 1 Ne dxy + Vector 13 Occ=0.000000D+00 E= 2.647966D+00 - MO Center= -3.2D-17, 2.8D-17, 1.6D-16, r^2= 4.1D-01 + MO Center= -1.7D-17, 4.2D-18, 5.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.509446 1 Ne dxz 14 -0.625571 1 Ne dyz - 15 -0.293138 1 Ne dzz 10 0.254649 1 Ne dxx - 11 0.160373 1 Ne dxy - + 12 1.458216 1 Ne dxz 11 0.783062 1 Ne dxy + 10 0.277538 1 Ne dxx 13 -0.198482 1 Ne dyy + Vector 14 Occ=0.000000D+00 E= 2.647966D+00 - MO Center= 1.2D-16, 2.2D-16, -1.7D-17, r^2= 4.1D-01 + MO Center= -1.3D-16, 2.1D-17, 4.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.583113 1 Ne dyz 12 0.529221 1 Ne dxz - 11 0.247926 1 Ne dxy 10 0.222924 1 Ne dxx - + 11 1.142231 1 Ne dxy 14 -0.811240 1 Ne dyz + 10 -0.527832 1 Ne dxx 13 0.461872 1 Ne dyy + 12 -0.211264 1 Ne dxz + Vector 15 Occ=0.000000D+00 E= 4.830389D+00 - MO Center= 3.5D-18, 8.6D-18, 2.6D-17, r^2= 5.6D-01 + MO Center= -5.8D-18, 4.3D-18, -2.4D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.647821 1 Ne s 10 -1.415611 1 Ne dxx 13 -1.415611 1 Ne dyy 15 -1.415611 1 Ne dzz 1 -0.439658 1 Ne s 2 0.395314 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.097712D+01 + MO Center= 5.5D-18, -6.1D-19, 5.0D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999341 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.478825D+00 + MO Center= -5.6D-17, -2.5D-17, -3.2D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.568973 1 Ne s 3 0.518105 1 Ne s + 1 -0.259042 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-5.898822D-01 + MO Center= -6.0D-20, 5.0D-17, -6.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.713572 1 Ne pz 5 -0.364521 1 Ne py + 9 0.292077 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-5.898822D-01 + MO Center= -1.5D-16, -5.1D-18, 1.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.700218 1 Ne py 6 0.372571 1 Ne pz + 8 0.286611 1 Ne py 9 0.152499 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-5.898822D-01 + MO Center= 5.0D-17, -4.8D-17, -7.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.789403 1 Ne px 7 0.323115 1 Ne px + 5 -0.157596 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.130935D-01 + MO Center= -4.4D-16, -9.5D-16, 1.5D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.964614 1 Ne py 5 -0.705029 1 Ne py + 7 0.459743 1 Ne px 4 -0.336023 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 8.130935D-01 + MO Center= -1.9D-16, 1.0D-16, -4.7D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.926141 1 Ne px 4 -0.676909 1 Ne px + 8 -0.390546 1 Ne py 9 0.384524 1 Ne pz + 5 0.285447 1 Ne py 6 -0.281046 1 Ne pz + + Vector 8 Occ=0.000000D+00 E= 8.130935D-01 + MO Center= 8.7D-18, 7.2D-17, -3.6D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.996988 1 Ne pz 6 -0.728691 1 Ne pz + 7 -0.298364 1 Ne px 8 0.274073 1 Ne py + 4 0.218072 1 Ne px 5 -0.200318 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.075214D+00 + MO Center= 5.9D-16, 9.4D-16, -4.4D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.626074 1 Ne s 2 -1.477426 1 Ne s + 10 -0.548286 1 Ne dxx 13 -0.548286 1 Ne dyy + 15 -0.548286 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.647966D+00 + MO Center= -1.5D-16, -3.4D-16, -1.4D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.601288 1 Ne dxy 12 0.630910 1 Ne dxz + + Vector 11 Occ=0.000000D+00 E= 2.647966D+00 + MO Center= -1.3D-17, 3.9D-17, -7.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.542813 1 Ne dxz 11 -0.589987 1 Ne dxy + 13 -0.284679 1 Ne dyy 14 0.168778 1 Ne dyz + + Vector 12 Occ=0.000000D+00 E= 2.647966D+00 + MO Center= -8.4D-18, -1.3D-16, -1.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.681442 1 Ne dyz 12 -0.198049 1 Ne dxz + 10 0.196410 1 Ne dxx 15 -0.164610 1 Ne dzz + + Vector 13 Occ=0.000000D+00 E= 2.647966D+00 + MO Center= -1.5D-16, 6.7D-18, 1.1D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.904301 1 Ne dzz 10 -0.769685 1 Ne dxx + 14 0.335635 1 Ne dyz + + Vector 14 Occ=0.000000D+00 E= 2.647966D+00 + MO Center= 4.6D-17, -7.3D-18, -2.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.947190 1 Ne dyy 10 -0.581717 1 Ne dxx + 12 0.402314 1 Ne dxz 15 -0.365473 1 Ne dzz + 11 -0.278350 1 Ne dxy + + Vector 15 Occ=0.000000D+00 E= 4.830389D+00 + MO Center= -3.3D-18, -2.3D-19, -5.8D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.647821 1 Ne s 10 -1.415611 1 Ne dxx + 13 -1.415611 1 Ne dyy 15 -1.415611 1 Ne dzz + 1 -0.439658 1 Ne s 2 0.395314 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 8 9 12 + overlap 1.000 1.000 0.783 0.988 0.785 0.957 0.859 0.877 1.000 0.644 + alpha 11 12 13 14 15 + beta 14 14 10 10 15 + overlap 0.662 0.572 0.701 0.592 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.17E-4 2.18E-4 2.19E-4 4.38E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 4.90E-2 5.35E-2 5.50E-2 5.87E-2 5.87E-2 5.87E-2 1.17E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 7.00E-3 9.25E-3 1.20E-2 9.55E-3 9.87E-3 1.01E-2 2.02E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.00E-2 1.27E-2 1.50E-2 1.23E-2 1.26E-2 1.28E-2 2.56E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 1.00E-3 5.50E-3 1.00E-2 5.91E-3 6.19E-3 6.55E-3 1.31E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.00E-2 1.15E-2 1.40E-2 1.03E-2 1.06E-2 1.09E-2 2.18E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.16E-4 5.17E-4 5.18E-4 4.71E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.62E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.75E-3 2.00E-3 8.94E-4 8.98E-4 8.99E-4 8.99E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.75E-3 5.00E-3 3.17E-3 3.17E-3 3.17E-3 6.34E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 4.90E-2 5.35E-2 5.50E-2 5.93E-2 5.93E-2 5.93E-2 1.19E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 1.89E-3 1.94E-3 1.96E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 6.50E-3 8.00E-3 8.15E-3 8.19E-3 8.20E-3 8.20E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.10E-2 8.65E-2 9.10E-2 9.42E-2 9.42E-2 9.42E-2 9.42E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.70E-2 9.40E-2 9.90E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 0.810000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F T 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -18947,12 +30577,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1991 Correlation Functional 0.810 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -18964,7 +30598,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18979,7 +30613,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18988,18 +30622,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3PW91 (unpublished analog of B3LYP) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -19008,169 +30636,413 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 6.5 + Time prior to 1st pass: 6.5 - Time after variat. SCF: 31.4 - Time prior to 1st pass: 31.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9052187531 -1.29D+02 4.50D-03 5.46D-02 31.5 - d= 0,ls=0.0,diis 2 -128.9057430984 -5.24D-04 2.22D-03 2.28D-03 31.6 - d= 0,ls=0.0,diis 3 -128.9057805903 -3.75D-05 1.05D-03 1.75D-03 31.7 - d= 0,ls=0.0,diis 4 -128.9059058866 -1.25D-04 2.94D-06 2.60D-09 31.8 - d= 0,ls=0.0,diis 5 -128.9059058869 -2.22D-10 2.11D-07 7.80D-11 31.9 + d= 0,ls=0.0,diis 1 -128.9052187198 -1.29D+02 2.25D-03 1.36D-02 6.5 + 2.25D-03 1.36D-02 + d= 0,ls=0.0,diis 2 -128.9057430654 -5.24D-04 1.11D-03 5.69D-04 6.5 + 1.11D-03 5.69D-04 + d= 0,ls=0.0,diis 3 -128.9057805899 -3.75D-05 5.24D-04 4.38D-04 6.5 + 5.24D-04 4.38D-04 + d= 0,ls=0.0,diis 4 -128.9059058865 -1.25D-04 1.47D-06 6.49D-10 6.5 + 1.47D-06 6.49D-10 + d= 0,ls=0.0,diis 5 -128.9059058867 -2.23D-10 1.06D-07 1.95D-11 6.6 + 1.06D-07 1.95D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.905905886868 - One electron energy = -182.447162509094 - Coulomb energy = 65.987734094553 - Exchange-Corr. energy = -12.446477472327 + Total DFT energy = -128.905905886690 + One electron energy = -182.447162487141 + Coulomb energy = 65.987734069539 + Exchange-Corr. energy = -12.446477469087 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999385183 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.095063D+01 - MO Center= -2.5D-18, 5.1D-18, 1.9D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.095063D+01 + MO Center= -2.1D-18, -2.9D-18, 1.5D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999287 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.456028D+00 - MO Center= -7.4D-18, 2.9D-18, -4.1D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.456028D+00 + MO Center= 2.8D-17, -4.9D-17, -4.4D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.568935 1 Ne s 3 0.517391 1 Ne s 1 -0.259002 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-5.678923D-01 - MO Center= -1.3D-17, 4.2D-17, 1.2D-18, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-5.678923D-01 + MO Center= 1.1D-17, 3.9D-17, -7.7D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.736868 1 Ne px 6 -0.313450 1 Ne pz - 7 0.301114 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-5.678923D-01 - MO Center= -1.9D-17, 4.0D-17, 2.4D-17, r^2= 3.5D-01 + 5 0.793568 1 Ne py 8 0.324283 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-5.678923D-01 + MO Center= 5.6D-17, -1.8D-17, 5.2D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.773391 1 Ne py 8 0.316038 1 Ne py - 6 0.159833 1 Ne pz 4 0.157576 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-5.678923D-01 - MO Center= 7.0D-17, -5.7D-18, 9.9D-17, r^2= 3.5D-01 + 4 0.693801 1 Ne px 6 0.408476 1 Ne pz + 7 0.283515 1 Ne px 9 0.166920 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-5.678923D-01 + MO Center= -4.1D-17, -4.0D-17, 6.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.724371 1 Ne pz 9 0.296007 1 Ne pz - 4 0.284088 1 Ne px 5 -0.207585 1 Ne py - + 6 0.685486 1 Ne pz 4 -0.400198 1 Ne px + 9 0.280117 1 Ne pz 7 -0.163537 1 Ne px + Vector 6 Occ=0.000000D+00 E= 8.357045D-01 - MO Center= -1.2D-15, -1.3D-15, -6.3D-16, r^2= 1.1D+00 + MO Center= -4.8D-19, 1.2D-16, -5.1D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.770869 1 Ne py 7 0.653309 1 Ne px - 5 -0.563130 1 Ne py 4 -0.477251 1 Ne px - 9 0.370604 1 Ne pz 6 -0.270731 1 Ne pz - + 8 1.003963 1 Ne py 5 -0.733408 1 Ne py + 9 -0.353185 1 Ne pz 6 0.258007 1 Ne pz + 7 0.160367 1 Ne px + Vector 7 Occ=0.000000D+00 E= 8.357045D-01 - MO Center= 6.6D-16, -4.9D-16, -2.7D-16, r^2= 1.1D+00 + MO Center= 2.1D-16, -1.8D-16, -3.8D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.854873 1 Ne px 4 -0.624497 1 Ne px - 8 -0.573280 1 Ne py 5 0.418789 1 Ne py - 9 -0.314547 1 Ne pz 6 0.229781 1 Ne pz - + 9 0.899933 1 Ne pz 6 -0.657413 1 Ne pz + 7 -0.445203 1 Ne px 8 0.387703 1 Ne py + 4 0.325227 1 Ne px 5 -0.283222 1 Ne py + Vector 8 Occ=0.000000D+00 E= 8.357045D-01 - MO Center= -9.8D-18, 2.5D-16, -3.6D-16, r^2= 1.1D+00 + MO Center= -8.6D-16, -5.7D-17, -4.2D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.960266 1 Ne pz 6 -0.701488 1 Ne pz - 8 -0.485293 1 Ne py 5 0.354513 1 Ne py - + 7 0.966683 1 Ne px 4 -0.706175 1 Ne px + 9 0.473053 1 Ne pz 6 -0.345572 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.099209D+00 - MO Center= 4.4D-16, 1.5D-15, 1.2D-15, r^2= 9.3D-01 + MO Center= 6.2D-16, 3.7D-17, 6.9D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.625798 1 Ne s 2 -1.477449 1 Ne s 10 -0.548129 1 Ne dxx 13 -0.548129 1 Ne dyy 15 -0.548129 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.669946D+00 - MO Center= -1.2D-16, 1.0D-16, -1.8D-16, r^2= 4.1D-01 + MO Center= 7.3D-17, -8.6D-17, -3.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.813404 1 Ne dzz 11 0.668217 1 Ne dxy - 14 0.552533 1 Ne dyz 13 -0.527574 1 Ne dyy - 12 0.452631 1 Ne dxz 10 -0.285830 1 Ne dxx - + 10 0.827006 1 Ne dxx 11 -0.683815 1 Ne dxy + 13 -0.634368 1 Ne dyy 12 0.412242 1 Ne dxz + 14 -0.339870 1 Ne dyz 15 -0.192638 1 Ne dzz + Vector 11 Occ=0.000000D+00 E= 2.669946D+00 - MO Center= -1.1D-17, 1.6D-17, 1.2D-16, r^2= 4.1D-01 + MO Center= -1.3D-17, 1.5D-16, 2.2D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.603633 1 Ne dxz 15 -0.356885 1 Ne dzz - 10 0.264309 1 Ne dxx - + 14 1.658546 1 Ne dyz 13 -0.269039 1 Ne dyy + 10 0.179707 1 Ne dxx 12 -0.151282 1 Ne dxz + Vector 12 Occ=0.000000D+00 E= 2.669946D+00 - MO Center= -8.4D-17, -8.2D-17, 2.4D-17, r^2= 4.1D-01 + MO Center= -9.0D-17, 8.2D-17, -9.4D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.189292 1 Ne dxy 14 0.702785 1 Ne dyz - 13 0.578868 1 Ne dyy 15 -0.357073 1 Ne dzz - 12 -0.260985 1 Ne dxz 10 -0.221795 1 Ne dxx - + 12 -1.115316 1 Ne dxz 11 1.041402 1 Ne dxy + 10 0.454905 1 Ne dxx 15 -0.261150 1 Ne dzz + 14 -0.214934 1 Ne dyz 13 -0.193755 1 Ne dyy + Vector 13 Occ=0.000000D+00 E= 2.669946D+00 - MO Center= 7.1D-17, -6.7D-17, 3.9D-17, r^2= 4.1D-01 + MO Center= -7.0D-18, 5.6D-17, 9.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.856426 1 Ne dxx 14 0.739801 1 Ne dyz - 13 -0.568276 1 Ne dyy 12 -0.376118 1 Ne dxz - 15 -0.288150 1 Ne dzz 11 0.179899 1 Ne dxy - + 11 0.895187 1 Ne dxy 15 0.712457 1 Ne dzz + 12 0.646493 1 Ne dxz 13 -0.595765 1 Ne dyy + 14 -0.168491 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.669946D+00 - MO Center= -8.8D-18, 1.6D-16, 7.1D-17, r^2= 4.1D-01 + MO Center= 2.6D-17, 3.6D-17, 3.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.285338 1 Ne dyz 11 -1.044672 1 Ne dxy - 10 -0.256483 1 Ne dxx 13 0.234670 1 Ne dyy - + 12 1.070181 1 Ne dxz 11 0.803427 1 Ne dxy + 15 -0.615724 1 Ne dzz 13 0.364305 1 Ne dyy + 10 0.251418 1 Ne dxx 14 0.243161 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 4.854453D+00 - MO Center= 2.5D-20, 1.6D-17, 3.1D-17, r^2= 5.6D-01 + MO Center= 1.5D-18, -7.8D-18, 1.8D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.648234 1 Ne s 10 -1.415671 1 Ne dxx 13 -1.415671 1 Ne dyy 15 -1.415671 1 Ne dzz 1 -0.439804 1 Ne s 2 0.395282 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.095063D+01 + MO Center= 4.2D-18, -4.2D-19, 5.1D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999287 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.456028D+00 + MO Center= -1.2D-17, 2.8D-17, -1.1D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.568935 1 Ne s 3 0.517391 1 Ne s + 1 -0.259002 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-5.678923D-01 + MO Center= -7.2D-18, -9.3D-18, 2.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.577557 1 Ne py 4 0.419553 1 Ne px + 6 0.372713 1 Ne pz 8 0.236013 1 Ne py + 7 0.171446 1 Ne px 9 0.152305 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-5.678923D-01 + MO Center= 3.7D-17, 7.2D-18, 2.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.704192 1 Ne pz 5 -0.375097 1 Ne py + 9 0.287761 1 Ne pz 8 -0.153279 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-5.678923D-01 + MO Center= 2.0D-18, 8.1D-18, 3.6D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.678645 1 Ne px 5 -0.417423 1 Ne py + 7 0.277321 1 Ne px 8 -0.170576 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.357045D-01 + MO Center= 7.5D-17, -1.1D-16, -4.4D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.742522 1 Ne px 8 -0.737089 1 Ne py + 4 -0.542423 1 Ne px 5 0.538454 1 Ne py + 9 -0.252505 1 Ne pz 6 0.184458 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.357045D-01 + MO Center= -2.3D-16, -2.6D-16, 8.0D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.780046 1 Ne py 7 0.730039 1 Ne px + 5 -0.569834 1 Ne py 4 -0.533304 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.357045D-01 + MO Center= -1.5D-16, 3.4D-17, -6.3D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.038109 1 Ne pz 6 -0.758353 1 Ne pz + 7 0.272217 1 Ne px 4 -0.198859 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.099209D+00 + MO Center= 2.8D-16, 3.1D-16, 5.3D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.625798 1 Ne s 2 -1.477449 1 Ne s + 10 -0.548129 1 Ne dxx 13 -0.548129 1 Ne dyy + 15 -0.548129 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.669946D+00 + MO Center= 4.6D-17, 1.7D-16, 3.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.362132 1 Ne dxy 14 1.065455 1 Ne dyz + + Vector 11 Occ=0.000000D+00 E= 2.669946D+00 + MO Center= -1.0D-16, 1.8D-16, 1.3D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.327826 1 Ne dyz 11 -1.029776 1 Ne dxy + 12 -0.231915 1 Ne dxz 13 -0.199126 1 Ne dyy + + Vector 12 Occ=0.000000D+00 E= 2.669946D+00 + MO Center= 8.8D-17, 6.2D-17, 1.1D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.261924 1 Ne dxz 13 -0.677440 1 Ne dyy + 10 0.405512 1 Ne dxx 15 0.271927 1 Ne dzz + + Vector 13 Occ=0.000000D+00 E= 2.669946D+00 + MO Center= 6.3D-17, 5.0D-17, 7.5D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.109984 1 Ne dxz 10 -0.646916 1 Ne dxx + 13 0.634194 1 Ne dyy 14 0.268923 1 Ne dyz + 11 -0.232142 1 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.669946D+00 + MO Center= -7.5D-17, 2.0D-17, -3.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.953302 1 Ne dzz 10 -0.641411 1 Ne dxx + 12 -0.344035 1 Ne dxz 13 -0.311891 1 Ne dyy + 14 -0.171090 1 Ne dyz + + Vector 15 Occ=0.000000D+00 E= 4.854453D+00 + MO Center= 9.0D-18, 7.6D-18, -4.2D-19, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.648234 1 Ne s 10 -1.415671 1 Ne dxx + 13 -1.415671 1 Ne dyy 15 -1.415671 1 Ne dzz + 1 -0.439804 1 Ne s 2 0.395282 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 3 4 7 6 8 9 12 + overlap 1.000 1.000 0.715 0.699 0.890 0.817 0.728 0.650 1.000 0.622 + alpha 11 12 13 14 15 + beta 11 13 12 14 15 + overlap 0.809 0.793 0.672 0.676 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 7.50E-4 1.00E-3 2.20E-4 2.22E-4 2.22E-4 4.45E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.70E-2 5.97E-2 6.10E-2 6.41E-2 6.41E-2 6.41E-2 1.28E-2 0.0 0.0 0.0 +dft:xcrho 30 42 55 9.00E-3 1.17E-2 1.40E-2 9.59E-3 9.87E-3 1.03E-2 1.87E-4 0.0 0.0 0.0 +dft:tabcd 30 42 55 9.00E-3 1.10E-2 1.30E-2 1.22E-2 1.25E-2 1.30E-2 2.36E-4 0.0 0.0 0.0 +dft:ebf 30 42 55 1.00E-3 3.00E-3 6.00E-3 5.95E-3 6.21E-3 6.44E-3 1.17E-4 0.0 0.0 0.0 +dft:excf 30 42 55 1.60E-2 1.72E-2 1.90E-2 1.55E-2 1.59E-2 1.68E-2 3.06E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.21E-4 5.21E-4 5.21E-4 4.73E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.68E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.50E-3 3.00E-3 9.06E-4 9.08E-4 9.11E-4 9.11E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 5.00E-3 3.15E-3 3.15E-3 3.16E-3 6.31E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.80E-2 6.05E-2 6.20E-2 6.47E-2 6.47E-2 6.47E-2 1.29E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.50E-3 2.00E-3 1.86E-3 1.92E-3 1.94E-3 2.55E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 6.25E-3 8.00E-3 7.99E-3 8.03E-3 8.04E-3 8.04E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.30E-2 9.25E-2 9.70E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 +dft:total 1 1 1 8.90E-2 9.95E-2 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.194300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F T 0.000000 0.000000 + 5 F F T T F 0.000000 1.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 T T F F F 1.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -19188,12 +31060,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Becke 1997 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -19205,7 +31079,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19220,7 +31094,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19229,18 +31103,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.19430000 Hartree-Fock Exchange - 1.00000000 B97 (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -19249,170 +31117,413 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 6.6 + Time prior to 1st pass: 6.6 - Time after variat. SCF: 32.0 - Time prior to 1st pass: 32.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9081091924 -1.29D+02 4.10D-03 4.71D-02 32.1 - d= 0,ls=0.0,diis 2 -128.9085219348 -4.13D-04 2.26D-03 2.41D-03 32.2 - d= 0,ls=0.0,diis 3 -128.9085667592 -4.48D-05 1.06D-03 1.77D-03 32.4 - d= 0,ls=0.0,diis 4 -128.9086934924 -1.27D-04 2.32D-06 3.18D-09 32.5 - d= 0,ls=0.0,diis 5 -128.9086934927 -2.94D-10 1.66D-07 4.67D-11 32.6 + d= 0,ls=0.0,diis 1 -128.9081091920 -1.29D+02 2.05D-03 1.18D-02 6.6 + 2.05D-03 1.18D-02 + d= 0,ls=0.0,diis 2 -128.9085219344 -4.13D-04 1.13D-03 6.02D-04 6.6 + 1.13D-03 6.02D-04 + d= 0,ls=0.0,diis 3 -128.9085667590 -4.48D-05 5.28D-04 4.42D-04 6.6 + 5.28D-04 4.42D-04 + d= 0,ls=0.0,diis 4 -128.9086934922 -1.27D-04 1.16D-06 7.95D-10 6.7 + 1.16D-06 7.95D-10 + d= 0,ls=0.0,diis 5 -128.9086934925 -2.93D-10 8.31D-08 1.17D-11 6.7 + 8.31D-08 1.17D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.908693492686 - One electron energy = -182.445711030969 - Coulomb energy = 65.986626599428 - Exchange-Corr. energy = -12.449609061145 + Total DFT energy = -128.908693492507 + One electron energy = -182.445711030769 + Coulomb energy = 65.986626599387 + Exchange-Corr. energy = -12.449609061126 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999383564 - Total iterative time = 0.6s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.093400D+01 - MO Center= 1.0D-18, 1.8D-18, 6.3D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.093400D+01 + MO Center= -2.1D-18, -6.0D-19, 6.8D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999388 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.451569D+00 - MO Center= 5.2D-18, -3.4D-17, -1.2D-16, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.451569D+00 + MO Center= 9.7D-17, -6.8D-18, -3.2D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.570936 1 Ne s 3 0.514250 1 Ne s 1 -0.258942 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-5.613416D-01 - MO Center= 4.4D-17, 7.7D-18, 1.1D-16, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-5.613416D-01 + MO Center= -8.9D-17, -1.8D-17, 5.6D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.742065 1 Ne pz 9 0.303762 1 Ne pz - 5 0.266072 1 Ne py 4 0.162913 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-5.613416D-01 - MO Center= -3.3D-17, 3.1D-17, 7.2D-18, r^2= 3.5D-01 + 4 0.687640 1 Ne px 5 0.339606 1 Ne py + 7 0.281483 1 Ne px 6 -0.244570 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-5.613416D-01 + MO Center= -4.9D-18, 4.2D-17, -1.3D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.588697 1 Ne py 4 0.541220 1 Ne px - 8 -0.240981 1 Ne py 7 0.221546 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-5.613416D-01 - MO Center= -4.8D-17, -4.8D-17, 2.3D-17, r^2= 3.5D-01 + 5 0.673797 1 Ne py 6 0.396520 1 Ne pz + 8 0.275817 1 Ne py 4 -0.191741 1 Ne px + 9 0.162314 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-5.613416D-01 + MO Center= -8.9D-17, -4.8D-17, -4.8D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.573181 1 Ne px 5 0.480247 1 Ne py - 6 -0.298031 1 Ne pz 7 0.234629 1 Ne px - 8 0.196587 1 Ne py - + 6 0.656471 1 Ne pz 4 0.371997 1 Ne px + 5 -0.280464 1 Ne py 9 0.268724 1 Ne pz + 7 0.152276 1 Ne px + Vector 6 Occ=0.000000D+00 E= 8.371963D-01 - MO Center= 5.2D-16, 5.6D-16, 1.0D-16, r^2= 1.1D+00 + MO Center= 1.3D-16, -3.8D-16, 4.9D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.793145 1 Ne px 8 0.708013 1 Ne py - 4 -0.579717 1 Ne px 5 -0.517493 1 Ne py - 9 0.166579 1 Ne pz - + 9 0.841120 1 Ne pz 8 -0.625817 1 Ne py + 6 -0.614782 1 Ne pz 5 0.457416 1 Ne py + 7 0.242859 1 Ne px 4 -0.177508 1 Ne px + Vector 7 Occ=0.000000D+00 E= 8.371963D-01 - MO Center= -5.9D-16, 6.0D-16, 3.7D-16, r^2= 1.1D+00 + MO Center= 1.5D-17, 2.6D-16, 2.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.705121 1 Ne px 8 -0.688012 1 Ne py - 4 -0.515379 1 Ne px 5 0.502875 1 Ne py - 9 -0.433075 1 Ne pz 6 0.316538 1 Ne pz - + 8 0.869629 1 Ne py 5 -0.635620 1 Ne py + 9 0.631691 1 Ne pz 6 -0.461709 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 8.371963D-01 - MO Center= 3.3D-17, -3.3D-17, 1.1D-16, r^2= 1.1D+00 + MO Center= -9.5D-17, 2.5D-17, 4.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.970983 1 Ne pz 6 -0.709700 1 Ne pz - 8 -0.428330 1 Ne py 5 0.313070 1 Ne py - 7 0.178426 1 Ne px - + 7 1.047047 1 Ne px 4 -0.765296 1 Ne px + 9 -0.227144 1 Ne pz 6 0.166021 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.102829D+00 - MO Center= 1.5D-16, -9.7D-16, -5.5D-16, r^2= 9.3D-01 + MO Center= -4.6D-17, 1.4D-16, -7.8D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.627540 1 Ne s 2 -1.476537 1 Ne s 10 -0.548690 1 Ne dxx 13 -0.548690 1 Ne dyy 15 -0.548690 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.671454D+00 - MO Center= 7.0D-18, -1.1D-16, 3.0D-17, r^2= 4.1D-01 + MO Center= -7.3D-17, 2.2D-17, -1.3D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.060460 1 Ne dxz 13 0.721152 1 Ne dyy - 10 -0.598042 1 Ne dxx 14 -0.250063 1 Ne dyz - 11 0.164780 1 Ne dxy - + 14 1.538272 1 Ne dyz 11 0.770199 1 Ne dxy + 12 -0.160416 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.671454D+00 - MO Center= -2.6D-16, 4.6D-17, 3.2D-17, r^2= 4.1D-01 + MO Center= -1.7D-16, 4.0D-17, 6.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.214059 1 Ne dxy 12 -0.583297 1 Ne dxz - 15 0.567625 1 Ne dzz 10 -0.511859 1 Ne dxx - + 11 1.327159 1 Ne dxy 12 -0.755818 1 Ne dxz + 14 -0.714225 1 Ne dyz 10 0.217262 1 Ne dxx + 15 -0.171204 1 Ne dzz + Vector 12 Occ=0.000000D+00 E= 2.671454D+00 - MO Center= -9.6D-17, -6.6D-17, -7.8D-17, r^2= 4.1D-01 + MO Center= -1.7D-16, 1.4D-16, -1.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.929064 1 Ne dxz 15 0.747078 1 Ne dzz - 13 -0.629986 1 Ne dyy 11 -0.421643 1 Ne dxy - + 10 0.971649 1 Ne dxx 13 -0.561801 1 Ne dyy + 15 -0.409848 1 Ne dzz 11 -0.275615 1 Ne dxy + 14 0.242184 1 Ne dyz + Vector 13 Occ=0.000000D+00 E= 2.671454D+00 - MO Center= 5.4D-17, 1.4D-16, 1.1D-16, r^2= 4.1D-01 + MO Center= 7.3D-17, -6.5D-17, 4.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.961538 1 Ne dxy 14 -0.853925 1 Ne dyz - 12 0.588155 1 Ne dxz 10 0.576823 1 Ne dxx - 15 -0.311628 1 Ne dzz 13 -0.265195 1 Ne dyy - + 12 1.049113 1 Ne dxz 15 0.621458 1 Ne dzz + 13 -0.598398 1 Ne dyy 11 0.589139 1 Ne dxy + 14 -0.250266 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.671454D+00 - MO Center= -4.2D-17, 9.7D-18, -6.6D-17, r^2= 4.1D-01 + MO Center= 1.1D-16, -1.5D-20, -1.6D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.474941 1 Ne dyz 11 0.629738 1 Ne dxy - 12 0.571054 1 Ne dxz 10 0.184147 1 Ne dxx - + 12 1.136829 1 Ne dxz 15 -0.641981 1 Ne dzz + 13 0.569230 1 Ne dyy 11 0.471587 1 Ne dxy + Vector 15 Occ=0.000000D+00 E= 4.854557D+00 - MO Center= 2.9D-17, 1.5D-18, -8.1D-18, r^2= 5.6D-01 + MO Center= 3.0D-17, 9.3D-18, -1.9D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.647116 1 Ne s 10 -1.415452 1 Ne dxx 13 -1.415452 1 Ne dyy 15 -1.415452 1 Ne dzz 1 -0.439615 1 Ne s 2 0.395803 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.093400D+01 + MO Center= -3.2D-18, -7.4D-19, -6.7D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999388 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.451569D+00 + MO Center= 3.1D-17, 1.4D-17, -3.7D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.570936 1 Ne s 3 0.514250 1 Ne s + 1 -0.258942 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-5.613416D-01 + MO Center= -3.0D-17, 2.5D-18, 3.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.586251 1 Ne pz 4 -0.499109 1 Ne px + 9 0.239980 1 Ne pz 5 0.234939 1 Ne py + 7 -0.204308 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-5.613416D-01 + MO Center= -3.4D-17, 1.1D-17, 1.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.551561 1 Ne pz 4 0.524580 1 Ne px + 5 -0.261901 1 Ne py 9 0.225780 1 Ne pz + 7 0.214735 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-5.613416D-01 + MO Center= -6.1D-17, -7.9D-17, 8.6D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.724022 1 Ne py 4 0.351714 1 Ne px + 8 0.296376 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.371963D-01 + MO Center= 1.9D-16, -2.6D-17, 5.6D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.063448 1 Ne px 4 -0.777284 1 Ne px + 9 0.160198 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.371963D-01 + MO Center= -4.2D-17, -7.9D-16, 9.3D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.070619 1 Ne py 5 -0.782525 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 8.371963D-01 + MO Center= -1.3D-16, 8.3D-17, 8.2D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.059922 1 Ne pz 6 -0.774707 1 Ne pz + 7 -0.155930 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.102829D+00 + MO Center= -8.3D-17, 7.6D-16, -7.3D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.627540 1 Ne s 2 -1.476537 1 Ne s + 10 -0.548690 1 Ne dxx 13 -0.548690 1 Ne dyy + 15 -0.548690 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.671454D+00 + MO Center= 4.4D-17, 8.7D-17, -3.8D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.925966 1 Ne dzz 13 -0.601644 1 Ne dyy + 11 -0.589374 1 Ne dxy 10 -0.324322 1 Ne dxx + + Vector 11 Occ=0.000000D+00 E= 2.671454D+00 + MO Center= 5.3D-17, -7.7D-17, -2.8D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.447106 1 Ne dxy 14 -0.528750 1 Ne dyz + 13 -0.404592 1 Ne dyy 12 -0.358275 1 Ne dxz + 15 0.243716 1 Ne dzz 10 0.160877 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 2.671454D+00 + MO Center= 1.1D-17, 6.4D-17, 2.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.637649 1 Ne dyz 11 0.497372 1 Ne dxy + + Vector 13 Occ=0.000000D+00 E= 2.671454D+00 + MO Center= 1.5D-17, -9.8D-17, -5.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.868543 1 Ne dxz 10 -0.787929 1 Ne dxx + 11 0.557004 1 Ne dxy 13 0.520557 1 Ne dyy + 15 0.267372 1 Ne dzz + + Vector 14 Occ=0.000000D+00 E= 2.671454D+00 + MO Center= 2.1D-16, -8.5D-17, -4.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.451286 1 Ne dxz 10 0.494509 1 Ne dxx + 13 -0.427205 1 Ne dyy 14 -0.172426 1 Ne dyz + + Vector 15 Occ=0.000000D+00 E= 4.854557D+00 + MO Center= 1.8D-17, 3.3D-17, -3.8D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.647116 1 Ne s 10 -1.415452 1 Ne dxx + 13 -1.415452 1 Ne dyy 15 -1.415452 1 Ne dzz + 1 -0.439615 1 Ne s 2 0.395803 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.7s wall: 0.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 8 7 6 9 12 + overlap 1.000 1.000 0.749 0.751 0.973 0.682 0.755 0.927 1.000 0.966 + alpha 11 12 13 14 15 + beta 11 13 14 10 15 + overlap 0.864 0.808 0.651 0.755 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.15E-4 2.17E-4 2.18E-4 4.35E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.87E-2 2.00E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.80E-2 8.05E-2 8.30E-2 8.34E-2 8.34E-2 8.34E-2 1.67E-2 0.0 0.0 0.0 +dft:xcrho 30 42 55 5.00E-3 8.50E-3 1.40E-2 9.37E-3 9.85E-3 1.04E-2 1.90E-4 0.0 0.0 0.0 +dft:tabcd 30 42 55 9.00E-3 1.22E-2 1.40E-2 1.24E-2 1.29E-2 1.33E-2 2.42E-4 0.0 0.0 0.0 +dft:ebf 30 42 55 3.00E-3 7.25E-3 9.00E-3 6.10E-3 6.18E-3 6.33E-3 1.15E-4 0.0 0.0 0.0 +dft:excf 30 42 55 2.70E-2 3.37E-2 3.70E-2 3.30E-2 3.43E-2 3.59E-2 6.53E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.75E-3 2.00E-3 5.22E-4 5.22E-4 5.23E-4 4.75E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.75E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.01E-4 9.03E-4 9.04E-4 9.04E-5 0.0 0.0 0.0 +dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 3.15E-3 3.15E-3 3.15E-3 6.30E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.80E-2 8.05E-2 8.30E-2 8.39E-2 8.39E-2 8.39E-2 1.68E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 7.50E-4 1.00E-3 1.87E-3 1.92E-3 1.94E-3 2.56E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 7.00E-3 8.00E-3 7.98E-3 8.02E-3 8.03E-3 8.03E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.12 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.13 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F T 0.000000 0.000000 + 6 F F T T F 0.000000 1.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 T T F F F 1.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -19430,12 +31541,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Becke 1997-1 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -19447,7 +31560,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19462,7 +31575,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19471,18 +31584,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-1 (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -19491,163 +31598,414 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 6.7 + Time prior to 1st pass: 6.7 - Time after variat. SCF: 32.6 - Time prior to 1st pass: 32.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9138511016 -1.29D+02 4.27D-03 4.32D-02 32.8 - d= 0,ls=0.0,diis 2 -128.9142396885 -3.89D-04 2.35D-03 2.73D-03 32.9 - d= 0,ls=0.0,diis 3 -128.9143044298 -6.47D-05 1.07D-03 1.81D-03 33.0 - d= 0,ls=0.0,diis 4 -128.9144340983 -1.30D-04 2.52D-06 4.37D-09 33.1 - d= 0,ls=0.0,diis 5 -128.9144340987 -3.86D-10 1.68D-07 4.80D-11 33.3 + d= 0,ls=0.0,diis 1 -128.9138511013 -1.29D+02 2.13D-03 1.08D-02 6.7 + 2.13D-03 1.08D-02 + d= 0,ls=0.0,diis 2 -128.9142396882 -3.89D-04 1.17D-03 6.82D-04 6.7 + 1.17D-03 6.82D-04 + d= 0,ls=0.0,diis 3 -128.9143044296 -6.47D-05 5.34D-04 4.52D-04 6.8 + 5.34D-04 4.52D-04 + d= 0,ls=0.0,diis 4 -128.9144340981 -1.30D-04 1.26D-06 1.09D-09 6.8 + 1.26D-06 1.09D-09 + d= 0,ls=0.0,diis 5 -128.9144340985 -3.86D-10 8.40D-08 1.20D-11 6.8 + 8.40D-08 1.20D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.914434098685 - One electron energy = -182.437695751654 - Coulomb energy = 65.977720253887 - Exchange-Corr. energy = -12.454458600918 + Total DFT energy = -128.914434098507 + One electron energy = -182.437695751533 + Coulomb energy = 65.977720253937 + Exchange-Corr. energy = -12.454458600912 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999382374 - Total iterative time = 0.6s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.097684D+01 - MO Center= 2.0D-18, 2.4D-18, -5.8D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.097684D+01 + MO Center= 4.9D-19, 1.3D-18, 3.1D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999451 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.461042D+00 - MO Center= -1.0D-16, -8.9D-17, -9.3D-18, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.461042D+00 + MO Center= -3.9D-17, -1.2D-18, -7.1D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.571069 1 Ne s 3 0.514586 1 Ne s 1 -0.258950 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-5.669517D-01 - MO Center= 2.8D-17, 1.1D-16, 2.2D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-5.669517D-01 + MO Center= -2.7D-18, 5.1D-17, 5.0D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.662540 1 Ne py 4 0.386819 1 Ne px - 8 0.271549 1 Ne py 6 0.242966 1 Ne pz - 7 0.158542 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-5.669517D-01 - MO Center= 4.2D-17, -1.0D-17, -1.3D-17, r^2= 3.5D-01 + 6 0.671444 1 Ne pz 5 0.383389 1 Ne py + 9 0.275198 1 Ne pz 4 -0.223151 1 Ne px + 8 0.157136 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-5.669517D-01 + MO Center= -8.2D-17, 9.3D-18, 2.1D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.705340 1 Ne px 5 -0.354320 1 Ne py - 7 0.289091 1 Ne px 6 -0.156760 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-5.669517D-01 - MO Center= 7.9D-18, 7.8D-18, -1.3D-17, r^2= 3.5D-01 + 5 0.706072 1 Ne py 6 -0.379485 1 Ne pz + 8 0.289391 1 Ne py 9 -0.155536 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-5.669517D-01 + MO Center= 4.8D-17, 3.1D-17, -2.9D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.751009 1 Ne pz 9 0.307809 1 Ne pz - 5 -0.288303 1 Ne py - + 4 0.769902 1 Ne px 7 0.315552 1 Ne px + 6 0.229727 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 8.403923D-01 - MO Center= 1.7D-17, 6.4D-19, -1.3D-17, r^2= 1.1D+00 + MO Center= 5.3D-17, -5.1D-16, -3.7D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.065676 1 Ne py 5 -0.779219 1 Ne py - + 8 0.867558 1 Ne py 5 -0.634356 1 Ne py + 9 0.630741 1 Ne pz 6 -0.461196 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 8.403923D-01 - MO Center= -1.6D-16, -7.3D-17, 5.8D-17, r^2= 1.1D+00 + MO Center= 2.3D-16, -3.9D-17, 6.3D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.940371 1 Ne px 4 -0.687596 1 Ne px - 9 -0.505141 1 Ne pz 6 0.369357 1 Ne pz - + 7 1.055738 1 Ne px 4 -0.771952 1 Ne px + 9 0.203582 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 8.403923D-01 - MO Center= 6.6D-17, -2.7D-17, 1.4D-16, r^2= 1.1D+00 + MO Center= 3.3D-17, 2.1D-16, -1.8D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.950076 1 Ne pz 6 -0.694693 1 Ne pz - 7 0.501454 1 Ne px 4 -0.366662 1 Ne px - + 9 0.847714 1 Ne pz 8 -0.635115 1 Ne py + 6 -0.619846 1 Ne pz 5 0.464394 1 Ne py + 7 -0.189497 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.105564D+00 - MO Center= 2.0D-16, 6.2D-17, -3.1D-16, r^2= 9.3D-01 + MO Center= -2.6D-16, 3.9D-16, 5.7D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.629571 1 Ne s 2 -1.476212 1 Ne s 10 -0.549764 1 Ne dxx 13 -0.549764 1 Ne dyy 15 -0.549764 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.679175D+00 - MO Center= 2.6D-17, 2.0D-17, 4.4D-17, r^2= 4.1D-01 + MO Center= -2.9D-16, -1.3D-16, 1.5D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.598652 1 Ne dxz 11 0.664794 1 Ne dxy - + 11 1.146047 1 Ne dxy 14 -0.982657 1 Ne dyz + 12 -0.807286 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.679175D+00 - MO Center= 5.5D-17, 1.2D-16, -7.6D-17, r^2= 4.1D-01 + MO Center= 8.0D-17, -7.7D-17, -1.1D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.321430 1 Ne dyz 11 -1.019459 1 Ne dxy - 12 0.391605 1 Ne dxz - + 14 1.232695 1 Ne dyz 12 -0.982817 1 Ne dxz + 11 0.408493 1 Ne dxy 13 -0.314231 1 Ne dyy + 15 0.270521 1 Ne dzz + Vector 12 Occ=0.000000D+00 E= 2.679175D+00 - MO Center= -1.5D-16, 1.3D-16, -1.2D-16, r^2= 4.1D-01 + MO Center= 1.7D-18, -1.5D-17, -2.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.229535 1 Ne dxy 14 1.084222 1 Ne dyz - 12 -0.535579 1 Ne dxz - + 12 1.104613 1 Ne dxz 11 1.048195 1 Ne dxy + 15 0.448195 1 Ne dzz 13 -0.333609 1 Ne dyy + 14 0.174671 1 Ne dyz + Vector 13 Occ=0.000000D+00 E= 2.679175D+00 - MO Center= 3.4D-17, -9.3D-17, 2.1D-17, r^2= 4.1D-01 + MO Center= -2.2D-16, 2.2D-17, 8.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.907214 1 Ne dzz 13 -0.790083 1 Ne dyy - 14 0.276869 1 Ne dyz - + 10 0.982104 1 Ne dxx 13 -0.500334 1 Ne dyy + 15 -0.481770 1 Ne dzz 12 0.296605 1 Ne dxz + Vector 14 Occ=0.000000D+00 E= 2.679175D+00 - MO Center= 5.5D-17, 1.2D-16, 5.7D-18, r^2= 4.1D-01 + MO Center= 9.8D-19, 6.4D-17, -2.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.991003 1 Ne dxx 13 -0.600146 1 Ne dyy - 15 -0.390857 1 Ne dzz - + 13 0.734528 1 Ne dyy 15 -0.691281 1 Ne dzz + 14 0.683327 1 Ne dyz 11 0.648309 1 Ne dxy + 12 0.272427 1 Ne dxz + Vector 15 Occ=0.000000D+00 E= 4.863273D+00 - MO Center= -1.9D-17, -3.9D-17, 7.0D-18, r^2= 5.6D-01 + MO Center= -8.9D-18, 1.5D-17, -2.9D-18, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.645033 1 Ne s 10 -1.415036 1 Ne dxx 13 -1.415036 1 Ne dyy 15 -1.415036 1 Ne dzz 1 -0.439472 1 Ne s 2 0.396826 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.097684D+01 + MO Center= 4.6D-18, -9.1D-19, 1.4D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999451 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.461042D+00 + MO Center= -7.3D-17, 4.6D-17, 1.5D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.571069 1 Ne s 3 0.514586 1 Ne s + 1 -0.258950 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-5.669517D-01 + MO Center= 1.4D-16, 2.5D-17, 7.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.604913 1 Ne px 6 0.396207 1 Ne pz + 5 0.353160 1 Ne py 7 0.247930 1 Ne px + 9 0.162389 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-5.669517D-01 + MO Center= 2.9D-18, 1.9D-17, -1.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.631775 1 Ne pz 5 -0.480299 1 Ne py + 9 0.258940 1 Ne pz 8 -0.196856 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-5.669517D-01 + MO Center= 7.4D-17, -5.8D-17, -4.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.540566 1 Ne py 4 0.513720 1 Ne px + 6 -0.302492 1 Ne pz 8 -0.221557 1 Ne py + 7 0.210553 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 8.403923D-01 + MO Center= 2.2D-17, -5.5D-18, 9.2D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.708706 1 Ne px 8 0.606923 1 Ne py + 9 -0.535985 1 Ne pz 4 -0.518204 1 Ne px + 5 -0.443780 1 Ne py 6 0.391910 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.403923D-01 + MO Center= -6.1D-19, 3.6D-17, 4.4D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.888454 1 Ne py 5 -0.649635 1 Ne py + 7 -0.473858 1 Ne px 9 0.379484 1 Ne pz + 4 0.346483 1 Ne px 6 -0.277477 1 Ne pz + + Vector 8 Occ=0.000000D+00 E= 8.403923D-01 + MO Center= 2.1D-16, -2.6D-17, 2.4D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.852416 1 Ne pz 7 0.656578 1 Ne px + 6 -0.623284 1 Ne pz 4 -0.480088 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.105564D+00 + MO Center= -2.4D-16, 8.2D-17, -3.5D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.629571 1 Ne s 2 -1.476212 1 Ne s + 10 -0.549764 1 Ne dxx 13 -0.549764 1 Ne dyy + 15 -0.549764 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.679175D+00 + MO Center= 1.2D-16, -1.0D-16, -1.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.238955 1 Ne dxz 14 -1.050672 1 Ne dyz + 11 0.468165 1 Ne dxy 13 -0.217345 1 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.679175D+00 + MO Center= 1.1D-16, 1.3D-16, -3.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.283684 1 Ne dyz 12 1.138904 1 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.679175D+00 + MO Center= 4.3D-17, 3.6D-19, 6.2D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.656413 1 Ne dxy 12 -0.308817 1 Ne dxz + 14 0.309762 1 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.679175D+00 + MO Center= -1.7D-17, -1.2D-17, 6.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.873985 1 Ne dzz 13 0.812066 1 Ne dyy + 14 -0.368903 1 Ne dyz + + Vector 14 Occ=0.000000D+00 E= 2.679175D+00 + MO Center= -1.1D-17, 2.3D-17, -5.9D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.979645 1 Ne dxx 13 -0.525764 1 Ne dyy + 15 -0.453882 1 Ne dzz 12 -0.254789 1 Ne dxz + 11 0.186001 1 Ne dxy + + Vector 15 Occ=0.000000D+00 E= 4.863273D+00 + MO Center= -1.7D-18, 9.4D-18, -1.9D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.645033 1 Ne s 10 -1.415036 1 Ne dxx + 13 -1.415036 1 Ne dyy 15 -1.415036 1 Ne dzz + 1 -0.439472 1 Ne s 2 0.396826 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.7s wall: 0.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 7 8 6 9 11 + overlap 1.000 1.000 0.811 0.909 0.885 0.908 0.749 0.841 1.000 0.720 + alpha 11 12 13 14 15 + beta 10 10 14 13 15 + overlap 0.707 0.629 0.941 0.732 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.14E-4 2.15E-4 2.16E-4 4.32E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.90E-2 8.02E-2 8.10E-2 8.40E-2 8.40E-2 8.40E-2 1.68E-2 0.0 0.0 0.0 +dft:xcrho 35 42 45 6.00E-3 8.50E-3 1.20E-2 9.62E-3 9.89E-3 1.04E-2 2.30E-4 0.0 0.0 0.0 +dft:tabcd 35 42 45 1.00E-2 1.25E-2 1.40E-2 1.21E-2 1.24E-2 1.30E-2 2.89E-4 0.0 0.0 0.0 +dft:ebf 35 42 45 5.00E-3 5.75E-3 7.00E-3 6.00E-3 6.22E-3 6.48E-3 1.44E-4 0.0 0.0 0.0 +dft:excf 35 42 45 2.80E-2 3.40E-2 3.80E-2 3.34E-2 3.45E-2 3.62E-2 8.04E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.13E-4 5.15E-4 5.16E-4 4.69E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.53E-5 3.65E-5 3.93E-5 7.87E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 9.47E-4 9.49E-4 9.51E-4 9.51E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 3.21E-3 3.21E-3 3.22E-3 6.43E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.90E-2 8.02E-2 8.10E-2 8.46E-2 8.46E-2 8.46E-2 1.69E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 1.88E-3 1.93E-3 1.96E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.25E-3 8.00E-3 8.17E-3 8.21E-3 8.22E-3 8.22E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F T 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F T T F 0.000000 1.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 T T F F F 1.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -19665,12 +32023,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-2 Exchange Functional 1.000 + Becke 1997-2 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -19682,7 +32042,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19697,7 +32057,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19706,18 +32066,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-2 (PJ Wilson, TJ Bradley, DJ Tozer, J.Chem.Phys. 115, 9233 (2001) doi:10.1063/1.1412605) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -19726,172 +32080,406 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 6.8 + Time prior to 1st pass: 6.8 - Time after variat. SCF: 33.3 - Time prior to 1st pass: 33.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9197944209 -1.29D+02 2.50D-03 4.20D-02 33.4 - d= 0,ls=0.0,diis 2 -128.9201765109 -3.82D-04 4.14D-04 7.04D-05 33.6 - d= 0,ls=0.0,diis 3 -128.9201766827 -1.72D-07 2.10D-04 6.92D-05 33.7 - d= 0,ls=0.0,diis 4 -128.9201816206 -4.94D-06 2.52D-06 3.01D-09 33.8 - d= 0,ls=0.0,diis 5 -128.9201816209 -3.07D-10 1.72D-07 5.08D-11 33.9 + d= 0,ls=0.0,diis 1 -128.9197944205 -1.29D+02 1.25D-03 1.05D-02 6.8 + 1.25D-03 1.05D-02 + d= 0,ls=0.0,diis 2 -128.9201765105 -3.82D-04 2.07D-04 1.76D-05 6.9 + 2.07D-04 1.76D-05 + d= 0,ls=0.0,diis 3 -128.9201766825 -1.72D-07 1.05D-04 1.73D-05 6.9 + 1.05D-04 1.73D-05 + d= 0,ls=0.0,diis 4 -128.9201816205 -4.94D-06 1.26D-06 7.52D-10 6.9 + 1.26D-06 7.52D-10 + d= 0,ls=0.0,diis 5 -128.9201816208 -3.07D-10 8.62D-08 1.27D-11 6.9 + 8.62D-08 1.27D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.920181620936 - One electron energy = -182.533015583851 - Coulomb energy = 66.086878899998 - Exchange-Corr. energy = -12.474044937083 + Total DFT energy = -128.920181620759 + One electron energy = -182.533015583662 + Coulomb energy = 66.086878899970 + Exchange-Corr. energy = -12.474044937067 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999393072 - Total iterative time = 0.6s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.096301D+01 - MO Center= -1.9D-18, -9.6D-20, -2.7D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.096301D+01 + MO Center= 4.8D-18, 1.9D-18, 2.3D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999401 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.465920D+00 - MO Center= 4.5D-17, 2.2D-17, 1.1D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.465920D+00 + MO Center= 3.0D-17, 2.8D-17, 7.1D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.572590 1 Ne s 3 0.509778 1 Ne s 1 -0.258748 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-5.700354D-01 - MO Center= -7.5D-17, 2.0D-17, 7.1D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-5.700354D-01 + MO Center= -4.5D-17, -7.9D-17, 6.3D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.595620 1 Ne px 6 -0.502822 1 Ne pz - 7 0.241369 1 Ne px 5 -0.208336 1 Ne py - 9 -0.203763 1 Ne pz - - Vector 4 Occ=2.000000D+00 E=-5.700354D-01 - MO Center= 4.1D-17, -6.4D-18, 8.2D-17, r^2= 3.5D-01 + 5 0.737115 1 Ne py 4 0.328113 1 Ne px + 8 0.298708 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-5.700354D-01 + MO Center= 5.6D-17, -5.5D-17, -4.5D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.602933 1 Ne pz 5 -0.383265 1 Ne py - 4 0.374936 1 Ne px 9 0.244332 1 Ne pz - 8 -0.155314 1 Ne py 7 0.151939 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-5.700354D-01 - MO Center= 3.7D-17, 7.4D-17, 8.2D-18, r^2= 3.5D-01 + 6 0.564781 1 Ne pz 4 0.526396 1 Ne px + 5 -0.234366 1 Ne py 9 0.228871 1 Ne pz + 7 0.213316 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-5.700354D-01 + MO Center= -1.8D-17, 7.0D-17, 7.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.678750 1 Ne py 4 0.394533 1 Ne px - 8 0.275056 1 Ne py 6 0.186118 1 Ne pz - 7 0.159880 1 Ne px - + 6 0.576212 1 Ne pz 4 -0.515991 1 Ne px + 9 0.233504 1 Ne pz 5 0.229632 1 Ne py + 7 -0.209100 1 Ne px + Vector 6 Occ=0.000000D+00 E= 8.488201D-01 - MO Center= -7.7D-16, -3.5D-17, 9.6D-17, r^2= 1.1D+00 + MO Center= -3.4D-17, 3.7D-16, 2.8D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.057934 1 Ne px 4 -0.770819 1 Ne px - 9 -0.199725 1 Ne pz - + 8 1.075790 1 Ne py 5 -0.783828 1 Ne py + Vector 7 Occ=0.000000D+00 E= 8.488201D-01 - MO Center= -1.9D-16, -1.1D-15, -1.3D-15, r^2= 1.1D+00 + MO Center= 1.5D-15, 6.0D-18, -1.0D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.793249 1 Ne pz 8 0.716279 1 Ne py - 6 -0.577967 1 Ne pz 5 -0.521886 1 Ne py - + 7 1.076167 1 Ne px 4 -0.784104 1 Ne px + Vector 8 Occ=0.000000D+00 E= 8.488201D-01 - MO Center= -1.6D-16, 8.4D-16, -7.5D-16, r^2= 1.1D+00 + MO Center= 3.8D-17, -8.0D-18, 1.3D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.803778 1 Ne py 9 -0.700465 1 Ne pz - 5 -0.585639 1 Ne py 6 0.510364 1 Ne pz - 7 -0.151901 1 Ne px - + 9 1.075237 1 Ne pz 6 -0.783426 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.111846D+00 - MO Center= 1.2D-15, 2.0D-16, 1.8D-15, r^2= 9.3D-01 + MO Center= -1.5D-15, -3.0D-16, -1.2D-15, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.623812 1 Ne s 2 -1.476478 1 Ne s 10 -0.546351 1 Ne dxx 13 -0.546351 1 Ne dyy 15 -0.546351 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.672561D+00 - MO Center= -1.0D-16, -1.5D-17, 2.3D-17, r^2= 4.1D-01 + MO Center= 9.9D-18, -1.1D-16, 3.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.905205 1 Ne dxx 15 -0.697424 1 Ne dzz - 14 -0.474134 1 Ne dyz 11 -0.219102 1 Ne dxy - 13 -0.207781 1 Ne dyy 12 0.171032 1 Ne dxz - + 10 0.952001 1 Ne dxx 13 -0.708633 1 Ne dyy + 15 -0.243368 1 Ne dzz 14 0.214673 1 Ne dyz + Vector 11 Occ=0.000000D+00 E= 2.672561D+00 - MO Center= -1.7D-16, 6.6D-17, 3.5D-16, r^2= 4.1D-01 + MO Center= 1.3D-17, 4.8D-17, 4.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.500881 1 Ne dxz 11 0.655876 1 Ne dxy - 13 0.322919 1 Ne dyy 15 -0.181187 1 Ne dzz - + 14 1.426817 1 Ne dyz 11 0.849108 1 Ne dxy + 12 -0.404892 1 Ne dxz 10 -0.159995 1 Ne dxx + Vector 12 Occ=0.000000D+00 E= 2.672561D+00 - MO Center= -5.3D-17, 1.1D-16, -2.5D-17, r^2= 4.1D-01 + MO Center= -9.9D-17, 4.6D-18, 3.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.545423 1 Ne dxy 12 -0.458664 1 Ne dxz - 13 -0.333177 1 Ne dyy 10 0.259178 1 Ne dxx - 14 0.184345 1 Ne dyz - + 11 1.210255 1 Ne dxy 14 -0.927662 1 Ne dyz + 12 -0.795661 1 Ne dxz + Vector 13 Occ=0.000000D+00 E= 2.672561D+00 - MO Center= 9.3D-17, 5.5D-17, 1.1D-16, r^2= 4.1D-01 + MO Center= -1.2D-17, -1.3D-16, 2.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.846173 1 Ne dyy 12 -0.712526 1 Ne dxz - 15 -0.599620 1 Ne dzz 11 0.332854 1 Ne dxy - 14 -0.329894 1 Ne dyz 10 -0.246554 1 Ne dxx - + 15 0.957282 1 Ne dzz 13 -0.698791 1 Ne dyy + 10 -0.258491 1 Ne dxx 14 -0.211264 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.672561D+00 - MO Center= 2.8D-17, 1.6D-16, -3.0D-16, r^2= 4.1D-01 + MO Center= 9.2D-17, 4.0D-17, 7.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.621601 1 Ne dyz 15 -0.340221 1 Ne dzz - 10 0.180427 1 Ne dxx 13 0.159794 1 Ne dyy - 11 -0.150652 1 Ne dxy - + 12 1.481049 1 Ne dxz 11 0.890457 1 Ne dxy + Vector 15 Occ=0.000000D+00 E= 4.863969D+00 - MO Center= 7.5D-18, 4.1D-20, 2.9D-17, r^2= 5.6D-01 + MO Center= -2.8D-17, 2.6D-17, -4.1D-18, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.651676 1 Ne s 10 -1.416351 1 Ne dxx 13 -1.416351 1 Ne dyy 15 -1.416351 1 Ne dzz 1 -0.439696 1 Ne s 2 0.393632 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.096301D+01 + MO Center= -5.8D-18, 7.3D-20, -1.1D-18, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999401 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.465920D+00 + MO Center= 2.6D-17, 8.3D-17, 6.2D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.572590 1 Ne s 3 0.509778 1 Ne s + 1 -0.258748 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-5.700354D-01 + MO Center= 2.7D-17, -6.1D-18, 7.9D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.762426 1 Ne px 7 0.308965 1 Ne px + 6 -0.205693 1 Ne pz 5 -0.165513 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-5.700354D-01 + MO Center= 1.5D-18, 2.7D-17, -2.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.691032 1 Ne py 6 -0.414752 1 Ne pz + 8 0.280033 1 Ne py 9 -0.168074 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-5.700354D-01 + MO Center= -3.2D-17, -5.2D-17, -1.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.660809 1 Ne pz 5 0.382202 1 Ne py + 9 0.267786 1 Ne pz 4 0.261249 1 Ne px + 8 0.154883 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.488201D-01 + MO Center= 8.9D-16, 6.1D-16, 1.3D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.860230 1 Ne px 8 0.641287 1 Ne py + 4 -0.626770 1 Ne px 5 -0.467247 1 Ne py + + Vector 7 Occ=0.000000D+00 E= 8.488201D-01 + MO Center= 3.8D-16, -4.9D-16, 6.5D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.865097 1 Ne py 7 -0.635974 1 Ne px + 5 -0.630317 1 Ne py 4 0.463376 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.488201D-01 + MO Center= -1.9D-16, 4.0D-17, 1.5D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.069728 1 Ne pz 6 -0.779412 1 Ne pz + + Vector 9 Occ=0.000000D+00 E= 1.111846D+00 + MO Center= -9.8D-16, -1.4D-16, -1.7D-15, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.623812 1 Ne s 2 -1.476478 1 Ne s + 10 -0.546351 1 Ne dxx 13 -0.546351 1 Ne dyy + 15 -0.546351 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.672561D+00 + MO Center= 3.4D-17, 2.8D-17, -8.4D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.635162 1 Ne dyz 12 0.361254 1 Ne dxz + 11 -0.234359 1 Ne dxy 15 0.212247 1 Ne dzz + + Vector 11 Occ=0.000000D+00 E= 2.672561D+00 + MO Center= 1.5D-16, -2.1D-16, 1.4D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.285289 1 Ne dxy 12 -0.634449 1 Ne dxz + 15 0.554629 1 Ne dzz 10 -0.332047 1 Ne dxx + 13 -0.222582 1 Ne dyy + + Vector 12 Occ=0.000000D+00 E= 2.672561D+00 + MO Center= -7.8D-17, 1.4D-16, -8.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.878989 1 Ne dyy 15 -0.590331 1 Ne dzz + 12 -0.587221 1 Ne dxz 14 0.355470 1 Ne dyz + 11 0.346322 1 Ne dxy 10 -0.288658 1 Ne dxx + + Vector 13 Occ=0.000000D+00 E= 2.672561D+00 + MO Center= -5.3D-17, -5.4D-17, -4.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.251436 1 Ne dxz 11 1.047023 1 Ne dxy + 15 -0.320833 1 Ne dzz 10 0.245282 1 Ne dxx + + Vector 14 Occ=0.000000D+00 E= 2.672561D+00 + MO Center= 1.9D-16, -3.8D-17, 6.1D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.851813 1 Ne dxx 12 -0.745687 1 Ne dxz + 15 -0.442620 1 Ne dzz 14 0.434929 1 Ne dyz + 13 -0.409193 1 Ne dyy 11 0.277330 1 Ne dxy + + Vector 15 Occ=0.000000D+00 E= 4.863969D+00 + MO Center= -2.2D-17, 1.2D-17, -2.1D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.651676 1 Ne s 10 -1.416351 1 Ne dxx + 13 -1.416351 1 Ne dyy 15 -1.416351 1 Ne dzz + 1 -0.439696 1 Ne s 2 0.393632 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.7s wall: 0.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 7 6 8 9 14 + overlap 1.000 1.000 0.802 0.647 0.845 0.807 0.804 0.987 1.000 0.860 + alpha 11 12 13 14 15 + beta 10 10 12 13 15 + overlap 0.690 0.719 0.737 0.923 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.16E-4 2.18E-4 2.19E-4 4.39E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.87E-2 1.90E-2 1.88E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.80E-2 8.00E-2 8.20E-2 8.38E-2 8.38E-2 8.38E-2 1.68E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 9.00E-3 1.05E-2 1.20E-2 9.58E-3 9.93E-3 1.05E-2 2.10E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.10E-2 1.27E-2 1.40E-2 1.22E-2 1.27E-2 1.32E-2 2.65E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 4.00E-3 5.75E-3 9.00E-3 6.12E-3 6.25E-3 6.34E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 30 42 50 3.20E-2 3.42E-2 3.60E-2 3.36E-2 3.45E-2 3.60E-2 7.19E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.15E-4 5.16E-4 5.17E-4 4.70E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 3.89E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 3.00E-3 3.00E-3 3.00E-3 9.55E-4 9.56E-4 9.57E-4 9.57E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 3.20E-3 3.21E-3 3.21E-3 6.42E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.80E-2 8.00E-2 8.20E-2 8.44E-2 8.44E-2 8.44E-2 1.69E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 1.88E-3 1.94E-3 1.96E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.25E-3 8.00E-3 7.81E-3 7.85E-3 7.86E-3 7.86E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.269288 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F T 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F T T F 0.000000 1.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 T T F F F 1.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -19909,12 +32497,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.269 + Becke 1997-3 Exchange Functional 1.000 + Becke 1997-3 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -19926,7 +32516,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19941,7 +32531,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19950,18 +32540,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.26928800 Hartree-Fock Exchange - 1.00000000 B97-3 (TW Keal, DJ Tozer, J.Chem.Phys. 123, 121103 (2005) doi:10.1063/1.2061227) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -19970,167 +32554,414 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 6.9 + Time prior to 1st pass: 6.9 - Time after variat. SCF: 34.0 - Time prior to 1st pass: 34.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9128018471 -1.29D+02 4.10D-03 3.71D-02 34.1 - d= 0,ls=0.0,diis 2 -128.9131529720 -3.51D-04 2.20D-03 2.56D-03 34.2 - d= 0,ls=0.0,diis 3 -128.9132309583 -7.80D-05 9.62D-04 1.45D-03 34.4 - d= 0,ls=0.0,diis 4 -128.9133351743 -1.04D-04 2.86D-06 8.96D-09 34.5 - d= 0,ls=0.0,diis 5 -128.9133351750 -6.71D-10 8.25D-08 1.29D-11 34.6 + d= 0,ls=0.0,diis 1 -128.9128018466 -1.29D+02 2.05D-03 9.28D-03 7.0 + 2.05D-03 9.28D-03 + d= 0,ls=0.0,diis 2 -128.9131529715 -3.51D-04 1.10D-03 6.39D-04 7.0 + 1.10D-03 6.39D-04 + d= 0,ls=0.0,diis 3 -128.9132309582 -7.80D-05 4.81D-04 3.62D-04 7.0 + 4.81D-04 3.62D-04 + d= 0,ls=0.0,diis 4 -128.9133351741 -1.04D-04 1.43D-06 2.24D-09 7.0 + 1.43D-06 2.24D-09 + d= 0,ls=0.0,diis 5 -128.9133351748 -6.71D-10 4.13D-08 3.23D-12 7.1 + 4.13D-08 3.23D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.913335174983 - One electron energy = -182.435580452352 - Coulomb energy = 65.975828123175 - Exchange-Corr. energy = -12.453582845806 + Total DFT energy = -128.913335174810 + One electron energy = -182.435580452066 + Coulomb energy = 65.975828123036 + Exchange-Corr. energy = -12.453582845780 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999381085 - Total iterative time = 0.6s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.110752D+01 - MO Center= -1.8D-18, -5.3D-19, 2.1D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.110752D+01 + MO Center= 4.5D-18, 6.8D-18, -8.0D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999527 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.502353D+00 - MO Center= 5.1D-17, -5.6D-17, -2.5D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.502353D+00 + MO Center= 4.3D-17, -8.7D-17, 1.1D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.572323 1 Ne s 3 0.513192 1 Ne s 1 -0.259021 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-5.929172D-01 - MO Center= -2.9D-17, 1.6D-16, -1.3D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-5.929172D-01 + MO Center= -3.5D-17, 1.7D-19, 3.3D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.626525 1 Ne py 4 -0.373104 1 Ne px - 6 -0.339814 1 Ne pz 8 0.257138 1 Ne py - 7 -0.153129 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-5.929172D-01 - MO Center= -6.9D-17, -4.7D-17, -1.4D-17, r^2= 3.5D-01 + 6 0.689624 1 Ne pz 4 -0.321968 1 Ne px + 9 0.283036 1 Ne pz 5 -0.260708 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-5.929172D-01 + MO Center= -2.1D-17, 4.4D-17, 8.4D-19, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.645605 1 Ne pz 4 -0.475293 1 Ne px - 9 0.264969 1 Ne pz 7 -0.195070 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-5.929172D-01 - MO Center= -3.9D-17, 2.5D-18, 6.6D-17, r^2= 3.5D-01 + 4 0.655811 1 Ne px 5 -0.445090 1 Ne py + 7 0.269158 1 Ne px 8 -0.182674 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-5.929172D-01 + MO Center= 2.9D-17, 3.0D-17, 1.9D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.531134 1 Ne px 5 0.500175 1 Ne py - 6 0.339020 1 Ne pz 7 0.217988 1 Ne px - 8 0.205282 1 Ne py - + 5 0.617365 1 Ne py 6 0.390654 1 Ne pz + 4 0.336842 1 Ne px 8 0.253379 1 Ne py + 9 0.160332 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 8.503479D-01 - MO Center= -4.8D-17, -1.9D-16, 3.1D-18, r^2= 1.1D+00 + MO Center= -1.0D-16, -4.1D-17, -1.0D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.056856 1 Ne py 5 -0.773100 1 Ne py - 7 0.194295 1 Ne px - + 9 1.068024 1 Ne pz 6 -0.781270 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 8.503479D-01 - MO Center= 1.2D-15, -2.5D-16, 1.6D-16, r^2= 1.1D+00 + MO Center= 1.0D-15, -1.7D-16, -1.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.046096 1 Ne px 4 -0.765230 1 Ne px - 8 -0.200193 1 Ne py 9 0.152567 1 Ne pz - + 7 1.053393 1 Ne px 4 -0.770567 1 Ne px + 8 -0.187860 1 Ne py + Vector 8 Occ=0.000000D+00 E= 8.503479D-01 - MO Center= -2.2D-17, -4.0D-17, 3.0D-16, r^2= 1.1D+00 + MO Center= -1.5D-16, -1.1D-15, 9.7D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.063682 1 Ne pz 6 -0.778093 1 Ne pz - 7 -0.160010 1 Ne px - + 8 1.058478 1 Ne py 5 -0.774287 1 Ne py + 7 0.181779 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.109480D+00 - MO Center= -1.2D-15, 4.4D-16, -4.1D-16, r^2= 9.3D-01 + MO Center= -7.9D-16, 1.4D-15, 1.1D-15, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.641952 1 Ne s 2 -1.473949 1 Ne s 10 -0.556178 1 Ne dxx 13 -0.556178 1 Ne dyy 15 -0.556178 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.703529D+00 - MO Center= -4.1D-17, -4.5D-17, 6.2D-17, r^2= 4.1D-01 + MO Center= 8.9D-17, 8.3D-19, 6.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.901219 1 Ne dzz 10 -0.767986 1 Ne dxx - 11 -0.368445 1 Ne dxy 14 -0.151214 1 Ne dyz - + 14 1.563347 1 Ne dyz 10 -0.403758 1 Ne dxx + 13 0.324785 1 Ne dyy + Vector 11 Occ=0.000000D+00 E= 2.703529D+00 - MO Center= -1.8D-16, 1.8D-16, 6.1D-17, r^2= 4.1D-01 + MO Center= -3.1D-16, 2.1D-16, -6.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.633939 1 Ne dxy 12 0.357112 1 Ne dxz - 10 -0.251263 1 Ne dxx - + 12 -1.014706 1 Ne dxz 11 0.974846 1 Ne dxy + 13 -0.469032 1 Ne dyy 10 0.460503 1 Ne dxx + 14 0.394707 1 Ne dyz + Vector 12 Occ=0.000000D+00 E= 2.703529D+00 - MO Center= 2.8D-17, 1.9D-16, -6.4D-17, r^2= 4.1D-01 + MO Center= 3.4D-17, 1.1D-17, 2.2D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.516545 1 Ne dyz 13 -0.464023 1 Ne dyy - 15 0.264116 1 Ne dzz 10 0.199907 1 Ne dxx - 12 0.163486 1 Ne dxz 11 0.152611 1 Ne dxy - + 12 0.856731 1 Ne dxz 10 0.684790 1 Ne dxx + 14 0.615936 1 Ne dyz 13 -0.559080 1 Ne dyy + 11 -0.540382 1 Ne dxy + Vector 13 Occ=0.000000D+00 E= 2.703529D+00 - MO Center= -4.5D-17, -4.9D-18, 3.7D-17, r^2= 4.1D-01 + MO Center= 7.0D-17, -6.1D-17, -8.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.686094 1 Ne dxz 11 -0.373591 1 Ne dxy - + 11 1.286972 1 Ne dxy 12 1.022673 1 Ne dxz + 15 -0.290691 1 Ne dzz 13 0.233690 1 Ne dyy + Vector 14 Occ=0.000000D+00 E= 2.703529D+00 - MO Center= 5.3D-17, 5.9D-17, 4.6D-17, r^2= 4.1D-01 + MO Center= 4.3D-17, -2.0D-17, 1.8D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.867502 1 Ne dyy 14 0.807315 1 Ne dyz - 10 -0.554154 1 Ne dxx 15 -0.313348 1 Ne dzz - 11 -0.177853 1 Ne dxy - + 15 0.945191 1 Ne dzz 13 -0.554385 1 Ne dyy + 12 0.436118 1 Ne dxz 10 -0.390806 1 Ne dxx + 11 0.308593 1 Ne dxy + Vector 15 Occ=0.000000D+00 E= 4.895052D+00 - MO Center= -3.3D-17, -1.8D-17, 3.3D-17, r^2= 5.5D-01 + MO Center= 1.8D-17, 2.5D-17, 3.2D-17, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.632938 1 Ne s 10 -1.412526 1 Ne dxx 13 -1.412526 1 Ne dyy 15 -1.412526 1 Ne dzz 1 -0.439274 1 Ne s 2 0.403378 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.110752D+01 + MO Center= -3.4D-18, -7.1D-19, -5.2D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999527 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.502353D+00 + MO Center= -1.5D-17, 3.0D-17, -3.2D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.572323 1 Ne s 3 0.513192 1 Ne s + 1 -0.259021 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-5.929172D-01 + MO Center= -1.2D-17, 5.3D-17, 7.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.626605 1 Ne pz 5 0.425399 1 Ne py + 4 0.271321 1 Ne px 9 0.257171 1 Ne pz + 8 0.174592 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-5.929172D-01 + MO Center= 4.2D-19, -2.7D-18, -1.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.584247 1 Ne px 5 -0.541100 1 Ne py + 7 0.239786 1 Ne px 8 -0.222078 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-5.929172D-01 + MO Center= -2.4D-17, -3.4D-17, 1.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.491426 1 Ne pz 4 0.481927 1 Ne px + 5 0.416486 1 Ne py 9 -0.201691 1 Ne pz + 7 0.197793 1 Ne px 8 0.170934 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.503479D-01 + MO Center= -1.1D-17, 2.5D-18, -5.0D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.074892 1 Ne pz 6 -0.786294 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.503479D-01 + MO Center= -1.1D-16, -8.4D-17, 1.3D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.885720 1 Ne px 4 -0.647913 1 Ne px + 8 0.609422 1 Ne py 5 -0.445798 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 8.503479D-01 + MO Center= 3.4D-16, -4.6D-16, 4.4D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.885711 1 Ne py 5 -0.647906 1 Ne py + 7 -0.610481 1 Ne px 4 0.446573 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.109480D+00 + MO Center= -2.3D-16, 5.5D-16, 8.8D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.641952 1 Ne s 2 -1.473949 1 Ne s + 10 -0.556178 1 Ne dxx 13 -0.556178 1 Ne dyy + 15 -0.556178 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.703529D+00 + MO Center= -6.4D-17, 3.9D-17, -1.3D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.020301 1 Ne dxz 14 -0.999500 1 Ne dyz + 15 -0.556878 1 Ne dzz 10 0.326256 1 Ne dxx + 13 0.230623 1 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.703529D+00 + MO Center= 5.7D-17, -1.2D-17, 2.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.942398 1 Ne dxy 12 0.826509 1 Ne dxz + 10 -0.582137 1 Ne dxx 15 0.573241 1 Ne dzz + 14 -0.305994 1 Ne dyz + + Vector 12 Occ=0.000000D+00 E= 2.703529D+00 + MO Center= -8.3D-18, -7.7D-17, 3.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.917077 1 Ne dyz 12 0.738898 1 Ne dxz + 10 0.615181 1 Ne dxx 13 -0.540093 1 Ne dyy + 11 0.511301 1 Ne dxy + + Vector 13 Occ=0.000000D+00 E= 2.703529D+00 + MO Center= -1.2D-17, -6.6D-18, -3.6D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.983335 1 Ne dyz 12 0.741311 1 Ne dxz + 11 -0.700203 1 Ne dxy 13 0.550749 1 Ne dyy + 10 -0.419642 1 Ne dxx + + Vector 14 Occ=0.000000D+00 E= 2.703529D+00 + MO Center= -8.4D-17, -6.1D-17, -4.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.157442 1 Ne dxy 13 0.593051 1 Ne dyy + 15 -0.581768 1 Ne dzz 12 -0.424684 1 Ne dxz + 14 0.315260 1 Ne dyz + + Vector 15 Occ=0.000000D+00 E= 4.895052D+00 + MO Center= -1.2D-17, 2.9D-17, 4.5D-18, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.632938 1 Ne s 10 -1.412526 1 Ne dxx + 13 -1.412526 1 Ne dyy 15 -1.412526 1 Ne dzz + 1 -0.439274 1 Ne s 2 0.403378 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.7s wall: 0.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 13 + overlap 1.000 1.000 0.931 0.988 0.925 0.996 0.711 0.715 1.000 0.724 + alpha 11 12 13 14 15 + beta 13 12 11 11 15 + overlap 0.651 0.796 0.566 0.736 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.13E-4 2.13E-4 2.14E-4 4.27E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.90E-2 1.90E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 9.50E-2 9.62E-2 9.80E-2 9.93E-2 9.93E-2 9.93E-2 1.99E-2 0.0 0.0 0.0 +dft:xcrho 35 42 50 7.00E-3 9.75E-3 1.20E-2 9.66E-3 9.85E-3 1.02E-2 2.03E-4 0.0 0.0 0.0 +dft:tabcd 35 42 50 1.00E-2 1.25E-2 1.50E-2 1.20E-2 1.23E-2 1.27E-2 2.55E-4 0.0 0.0 0.0 +dft:ebf 35 42 50 5.00E-3 7.00E-3 1.00E-2 5.92E-3 6.21E-3 6.38E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 35 42 50 4.70E-2 4.92E-2 5.10E-2 4.87E-2 5.02E-2 5.21E-2 1.04E-3 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 5.25E-4 5.26E-4 5.29E-4 4.81E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.72E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.85E-4 8.88E-4 8.89E-4 8.89E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 3.13E-3 3.13E-3 3.13E-3 6.27E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 9.50E-2 9.62E-2 9.80E-2 0.10 0.10 0.10 2.00E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.75E-3 2.00E-3 1.86E-3 1.92E-3 1.95E-3 2.56E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 7.50E-3 8.00E-3 7.97E-3 8.00E-3 8.02E-3 8.02E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F T 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F T T F 0.000000 1.000000 + 40 F F F F F 0.000000 0.000000 + 41 T T F F F 1.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -20148,12 +32979,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.000 + Becke 1997-D Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -20165,7 +32997,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20180,7 +33012,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20189,17 +33021,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 B97-D (S Grimme, J.Comp.Chem. 27, 1787 (2006) doi:10.1002/jcc.20495) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -20208,164 +33035,410 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 7.1 + Time prior to 1st pass: 7.1 - Time after variat. SCF: 34.6 - Time prior to 1st pass: 34.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9014715461 -1.29D+02 3.72D-03 8.27D-02 34.8 - d= 0,ls=0.0,diis 2 -128.9022520438 -7.80D-04 2.32D-04 3.31D-05 34.9 - d= 0,ls=0.0,diis 3 -128.9022515682 4.76D-07 1.34D-04 2.61D-05 35.0 - d= 0,ls=0.0,diis 4 -128.9022534398 -1.87D-06 5.43D-06 4.51D-08 35.1 - d= 0,ls=0.0,diis 5 -128.9022534431 -3.31D-09 6.21D-09 5.95D-14 35.2 + d= 0,ls=0.0,diis 1 -128.9014715456 -1.29D+02 1.86D-03 2.07D-02 7.1 + 1.86D-03 2.07D-02 + d= 0,ls=0.0,diis 2 -128.9022520434 -7.80D-04 1.16D-04 8.27D-06 7.1 + 1.16D-04 8.27D-06 + d= 0,ls=0.0,diis 3 -128.9022515680 4.75D-07 6.70D-05 6.51D-06 7.1 + 6.70D-05 6.51D-06 + d= 0,ls=0.0,diis 4 -128.9022534396 -1.87D-06 2.72D-06 1.13D-08 7.2 + 2.72D-06 1.13D-08 + d= 0,ls=0.0,diis 5 -128.9022534429 -3.31D-09 3.10D-09 1.49D-14 7.2 + 3.10D-09 1.49D-14 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -128.902253443070 - One electron energy = -182.541904136172 - Coulomb energy = 66.095331521434 - Exchange-Corr. energy = -12.455680828331 + Total DFT energy = -128.902253442877 + One electron energy = -182.541904135940 + Coulomb energy = 66.095331521356 + Exchange-Corr. energy = -12.455680828292 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999395911 - Total iterative time = 0.6s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.046993D+01 - MO Center= -2.0D-18, -1.2D-19, 1.8D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.046993D+01 + MO Center= 2.4D-18, -5.4D-18, 8.0D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.998964 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.333205D+00 - MO Center= 3.3D-17, -5.9D-17, -3.5D-19, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.333205D+00 + MO Center= -1.8D-17, 6.5D-17, 2.1D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.570027 1 Ne s 3 0.516086 1 Ne s 1 -0.259336 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-4.890280D-01 - MO Center= -7.3D-17, 1.1D-16, -1.3D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-4.890280D-01 + MO Center= -8.6D-18, 4.7D-18, -4.1D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.746487 1 Ne py 4 -0.307429 1 Ne px - 8 0.301577 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-4.890280D-01 - MO Center= 7.6D-18, -7.5D-17, -6.9D-18, r^2= 3.5D-01 + 6 0.796736 1 Ne pz 9 0.321877 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-4.890280D-01 + MO Center= -6.1D-17, -4.6D-17, 4.8D-19, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.775979 1 Ne pz 9 0.313491 1 Ne pz - 4 -0.201442 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-4.890280D-01 - MO Center= -3.4D-18, -5.1D-17, 5.1D-17, r^2= 3.5D-01 + 4 0.727203 1 Ne px 5 0.333723 1 Ne py + 7 0.293786 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-4.890280D-01 + MO Center= -1.6D-17, 9.7D-18, -5.1D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.718901 1 Ne px 5 0.292369 1 Ne py - 7 0.290432 1 Ne px 6 0.222737 1 Ne pz - + 5 0.734869 1 Ne py 4 -0.326297 1 Ne px + 8 0.296883 1 Ne py + Vector 6 Occ=0.000000D+00 E= 7.925663D-01 - MO Center= 1.6D-16, -9.3D-18, -2.3D-17, r^2= 1.1D+00 + MO Center= 6.1D-16, -1.9D-16, -1.6D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.066845 1 Ne px 4 -0.776566 1 Ne px - + 7 1.001417 1 Ne px 4 -0.728940 1 Ne px + 8 -0.350951 1 Ne py 5 0.255460 1 Ne py + 9 -0.185176 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 7.925663D-01 - MO Center= 8.0D-17, 2.6D-16, 1.7D-16, r^2= 1.1D+00 + MO Center= -1.4D-16, -2.5D-16, -1.3D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.790228 1 Ne py 9 0.717807 1 Ne pz - 5 -0.575214 1 Ne py 6 -0.522498 1 Ne pz - + 8 0.960556 1 Ne py 5 -0.699197 1 Ne py + 7 0.390568 1 Ne px 9 0.291687 1 Ne pz + 4 -0.284298 1 Ne px 6 -0.212321 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 7.925663D-01 - MO Center= -3.2D-17, -1.3D-15, 1.4D-15, r^2= 1.1D+00 + MO Center= -4.6D-17, 1.7D-16, -4.7D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.800346 1 Ne pz 8 -0.719854 1 Ne py - 6 -0.582579 1 Ne pz 5 0.523988 1 Ne py - + 9 1.020255 1 Ne pz 6 -0.742652 1 Ne pz + 8 -0.338316 1 Ne py 5 0.246263 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.058479D+00 - MO Center= -9.0D-17, 1.0D-15, -1.6D-15, r^2= 9.2D-01 + MO Center= -4.1D-16, 3.4D-16, 6.7D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.604694 1 Ne s 2 -1.480196 1 Ne s 10 -0.536681 1 Ne dxx 13 -0.536681 1 Ne dyy 15 -0.536681 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.585876D+00 - MO Center= -2.8D-16, 8.1D-17, 5.3D-17, r^2= 4.1D-01 + MO Center= 1.2D-16, 3.5D-17, 8.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.430260 1 Ne dxy 12 0.902120 1 Ne dxz - 14 0.354175 1 Ne dyz - + 14 1.053490 1 Ne dyz 11 0.898136 1 Ne dxy + 10 -0.582515 1 Ne dxx 13 0.417898 1 Ne dyy + 15 0.164616 1 Ne dzz + Vector 11 Occ=0.000000D+00 E= 2.585876D+00 - MO Center= 3.9D-17, -1.1D-16, 1.5D-16, r^2= 4.1D-01 + MO Center= -3.2D-17, 7.5D-17, 1.1D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.338372 1 Ne dxz 14 -0.908267 1 Ne dyz - 11 -0.619119 1 Ne dxy - + 14 1.256600 1 Ne dyz 11 -1.116725 1 Ne dxy + 12 0.281088 1 Ne dxz 10 0.156314 1 Ne dxx + 13 -0.151590 1 Ne dyy + Vector 12 Occ=0.000000D+00 E= 2.585876D+00 - MO Center= 7.6D-18, -9.9D-17, -2.7D-17, r^2= 4.1D-01 + MO Center= -4.2D-17, -9.4D-17, 9.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.332956 1 Ne dyz 11 -0.736658 1 Ne dxy - 12 0.567803 1 Ne dxz 13 0.342287 1 Ne dyy - 10 -0.212011 1 Ne dxx - + 12 0.919114 1 Ne dxz 11 -0.687975 1 Ne dxy + 10 -0.668562 1 Ne dxx 14 -0.542134 1 Ne dyz + 13 0.442777 1 Ne dyy 15 0.225785 1 Ne dzz + Vector 13 Occ=0.000000D+00 E= 2.585876D+00 - MO Center= -2.3D-17, -6.7D-17, 3.7D-17, r^2= 4.1D-01 + MO Center= 4.9D-17, 3.3D-17, 1.3D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.934980 1 Ne dyy 14 -0.521042 1 Ne dyz - 10 -0.513603 1 Ne dxx 15 -0.421376 1 Ne dzz - 12 -0.263184 1 Ne dxz 11 0.167881 1 Ne dxy - + 12 1.426640 1 Ne dxz 11 0.687693 1 Ne dxy + 10 0.348385 1 Ne dxx 13 -0.341960 1 Ne dyy + Vector 14 Occ=0.000000D+00 E= 2.585876D+00 - MO Center= -4.7D-18, -9.6D-18, 1.2D-16, r^2= 4.1D-01 + MO Center= 7.7D-20, -4.1D-17, 6.8D-21, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.897381 1 Ne dzz 10 0.829248 1 Ne dxx - + 15 0.960135 1 Ne dzz 13 -0.699567 1 Ne dyy + 10 -0.260568 1 Ne dxx 12 -0.198815 1 Ne dxz + Vector 15 Occ=0.000000D+00 E= 4.741883D+00 - MO Center= 2.2D-17, -2.0D-17, 1.1D-17, r^2= 5.6D-01 + MO Center= -3.5D-17, 4.4D-17, 2.2D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.669249 1 Ne s 10 -1.420052 1 Ne dxx 13 -1.420052 1 Ne dyy 15 -1.420052 1 Ne dzz 1 -0.440281 1 Ne s 2 0.383235 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.046993D+01 + MO Center= -1.0D-17, 5.1D-19, -7.1D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998964 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.333205D+00 + MO Center= 6.4D-17, -2.6D-17, -8.9D-18, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.570027 1 Ne s 3 0.516086 1 Ne s + 1 -0.259336 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-4.890280D-01 + MO Center= -6.9D-17, 1.1D-17, 1.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.803143 1 Ne py 8 0.324465 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-4.890280D-01 + MO Center= 1.7D-17, -4.3D-17, -4.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.803361 1 Ne pz 9 0.324553 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-4.890280D-01 + MO Center= -1.1D-16, -2.8D-17, -2.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.807108 1 Ne px 7 0.326067 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 7.925663D-01 + MO Center= 5.9D-16, 2.0D-16, 2.2D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.947650 1 Ne px 4 -0.689802 1 Ne px + 8 0.381792 1 Ne py 9 0.341301 1 Ne pz + 5 -0.277909 1 Ne py 6 -0.248436 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 7.925663D-01 + MO Center= 2.8D-16, -6.7D-16, 1.4D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.002806 1 Ne py 5 -0.729951 1 Ne py + 7 -0.323424 1 Ne px 4 0.235423 1 Ne px + 9 -0.223761 1 Ne pz 6 0.162877 1 Ne pz + + Vector 8 Occ=0.000000D+00 E= 7.925663D-01 + MO Center= -4.9D-17, 7.7D-17, 1.9D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.996863 1 Ne pz 6 -0.725625 1 Ne pz + 7 -0.397049 1 Ne px 4 0.289015 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.058479D+00 + MO Center= -6.9D-16, 3.6D-16, -4.6D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.604694 1 Ne s 2 -1.480196 1 Ne s + 10 -0.536681 1 Ne dxx 13 -0.536681 1 Ne dyy + 15 -0.536681 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.585876D+00 + MO Center= -1.2D-16, -3.0D-17, -6.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.445952 1 Ne dyz 11 0.803024 1 Ne dxy + 12 0.439642 1 Ne dxz + + Vector 11 Occ=0.000000D+00 E= 2.585876D+00 + MO Center= 5.4D-17, -1.2D-16, -1.0D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.451916 1 Ne dxz 14 -0.735964 1 Ne dyz + 11 0.468081 1 Ne dxy 13 0.202504 1 Ne dyy + + Vector 12 Occ=0.000000D+00 E= 2.585876D+00 + MO Center= -2.0D-16, -4.0D-17, -1.4D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.230313 1 Ne dxy 10 0.594140 1 Ne dxx + 15 -0.457761 1 Ne dzz 12 -0.450479 1 Ne dxz + 14 -0.347998 1 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.585876D+00 + MO Center= -1.5D-16, -1.1D-16, 3.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.766914 1 Ne dxx 12 0.699838 1 Ne dxz + 11 -0.631508 1 Ne dxy 13 -0.617936 1 Ne dyy + 14 0.356415 1 Ne dyz + + Vector 14 Occ=0.000000D+00 E= 2.585876D+00 + MO Center= -4.6D-17, 9.2D-17, 3.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.868317 1 Ne dzz 13 -0.746050 1 Ne dyy + 11 0.472841 1 Ne dxy 14 -0.345607 1 Ne dyz + + Vector 15 Occ=0.000000D+00 E= 4.741883D+00 + MO Center= -1.3D-17, -2.9D-17, -1.2D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.669249 1 Ne s 10 -1.420052 1 Ne dxx + 13 -1.420052 1 Ne dyy 15 -1.420052 1 Ne dzz + 1 -0.440281 1 Ne s 2 0.383235 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.6s wall: 0.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 6 8 9 10 + overlap 1.000 1.000 0.983 0.888 0.904 0.648 0.721 0.825 1.000 0.825 + alpha 11 12 13 14 15 + beta 13 12 11 14 15 + overlap 0.593 0.731 0.688 0.936 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.14E-4 2.15E-4 2.16E-4 4.32E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 8.10E-2 8.12E-2 8.20E-2 8.29E-2 8.29E-2 8.29E-2 1.66E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 6.00E-3 8.00E-3 9.00E-3 9.57E-3 9.85E-3 1.03E-2 2.06E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.00E-2 1.20E-2 1.40E-2 1.22E-2 1.24E-2 1.29E-2 2.57E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 5.00E-3 6.75E-3 8.00E-3 6.06E-3 6.17E-3 6.27E-3 1.25E-4 0.0 0.0 0.0 +dft:excf 30 42 50 3.20E-2 3.42E-2 3.70E-2 3.34E-2 3.43E-2 3.57E-2 7.14E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.14E-4 5.15E-4 5.16E-4 4.69E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.77E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 8.97E-4 9.00E-4 9.02E-4 9.02E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.13E-3 3.13E-3 3.13E-3 6.27E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 8.10E-2 8.12E-2 8.20E-2 8.34E-2 8.34E-2 8.34E-2 1.67E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 9.99E-4 1.00E-3 1.86E-3 1.92E-3 1.94E-3 2.55E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.75E-3 8.00E-3 8.23E-3 8.23E-3 8.23E-3 8.23E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F T 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F T T F 0.000000 1.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 T T F F F 1.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -20383,12 +33456,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.000 + Becke 1997GGA-1 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -20400,7 +33474,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20415,7 +33489,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20424,17 +33498,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 B97-GGA1 (AJ Cohen, NC Handy, Chem.Phys.Lett. 316, 160 (2000) doi:10.1016/S0009-2614(99)01273-7) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -20443,163 +33512,408 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 7.2 + Time prior to 1st pass: 7.2 - Time after variat. SCF: 35.3 - Time prior to 1st pass: 35.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9242266489 -1.29D+02 3.06D-03 7.77D-02 35.4 - d= 0,ls=0.0,diis 2 -128.9248689785 -6.42D-04 2.31D-03 1.82D-03 35.5 - d= 0,ls=0.0,diis 3 -128.9248392775 2.97D-05 1.20D-03 2.27D-03 35.7 - d= 0,ls=0.0,diis 4 -128.9250032831 -1.64D-04 1.53D-06 3.44D-09 35.8 - d= 0,ls=0.0,diis 5 -128.9250032834 -2.59D-10 2.01D-08 6.40D-13 35.9 + d= 0,ls=0.0,diis 1 -128.9242266483 -1.29D+02 1.53D-03 1.94D-02 7.2 + 1.53D-03 1.94D-02 + d= 0,ls=0.0,diis 2 -128.9248689779 -6.42D-04 1.15D-03 4.54D-04 7.2 + 1.15D-03 4.54D-04 + d= 0,ls=0.0,diis 3 -128.9248392773 2.97D-05 6.02D-04 5.69D-04 7.3 + 6.02D-04 5.69D-04 + d= 0,ls=0.0,diis 4 -128.9250032829 -1.64D-04 7.67D-07 8.61D-10 7.3 + 7.67D-07 8.61D-10 + d= 0,ls=0.0,diis 5 -128.9250032832 -2.59D-10 1.00D-08 1.60D-13 7.3 + 1.00D-08 1.60D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.925003283392 - One electron energy = -182.638629380927 - Coulomb energy = 66.206606471307 - Exchange-Corr. energy = -12.492980373772 + Total DFT energy = -128.925003283200 + One electron energy = -182.638629380566 + Coulomb energy = 66.206606471079 + Exchange-Corr. energy = -12.492980373713 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999406545 - Total iterative time = 0.6s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.044517D+01 - MO Center= 2.5D-18, -4.7D-18, 2.6D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.044517D+01 + MO Center= -3.7D-18, 1.7D-18, -5.2D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.998989 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.341011D+00 - MO Center= -7.6D-17, -6.3D-18, -9.3D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.341011D+00 + MO Center= 5.1D-17, -9.5D-17, -4.9D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.572544 1 Ne s 3 0.506459 1 Ne s 1 -0.258661 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-4.911287D-01 - MO Center= 4.1D-18, -3.2D-17, 3.7D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-4.911287D-01 + MO Center= 2.0D-17, 5.7D-17, -4.8D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.761651 1 Ne pz 9 0.304199 1 Ne pz - 4 0.271476 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-4.911287D-01 - MO Center= 3.6D-17, -1.5D-17, -4.8D-17, r^2= 3.5D-01 + 5 0.782776 1 Ne py 8 0.312637 1 Ne py + 4 0.161029 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-4.911287D-01 + MO Center= -2.2D-17, -1.9D-17, -4.7D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.793611 1 Ne py 8 0.316964 1 Ne py - - Vector 5 Occ=2.000000D+00 E=-4.911287D-01 - MO Center= 1.8D-17, -2.8D-17, 3.0D-17, r^2= 3.5D-01 + 4 0.710850 1 Ne px 6 0.378066 1 Ne pz + 7 0.283910 1 Ne px 9 0.150998 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-4.911287D-01 + MO Center= -1.3D-16, 6.4D-17, 1.9D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.750865 1 Ne px 7 0.299892 1 Ne px - 6 -0.259808 1 Ne pz 5 -0.154895 1 Ne py - + 6 0.704084 1 Ne pz 4 -0.352212 1 Ne px + 9 0.281208 1 Ne pz 5 0.188424 1 Ne py + Vector 6 Occ=0.000000D+00 E= 8.086924D-01 - MO Center= 3.8D-17, -1.2D-16, -7.3D-16, r^2= 1.1D+00 + MO Center= 1.5D-15, 1.1D-16, -2.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.067578 1 Ne pz 6 -0.774335 1 Ne pz - + 7 1.067647 1 Ne px 4 -0.774385 1 Ne px + Vector 7 Occ=0.000000D+00 E= 8.086924D-01 - MO Center= 5.0D-17, -2.1D-16, 5.6D-17, r^2= 1.1D+00 + MO Center= -9.2D-18, -3.4D-16, -5.9D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.066211 1 Ne py 5 -0.773344 1 Ne py - + 8 1.064558 1 Ne py 5 -0.772145 1 Ne py + 9 0.159738 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 8.086924D-01 - MO Center= -3.7D-18, -3.9D-17, -3.4D-17, r^2= 1.1D+00 + MO Center= -3.2D-17, 1.3D-17, -1.8D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.076472 1 Ne px 4 -0.780786 1 Ne px - + 9 1.058457 1 Ne pz 6 -0.767720 1 Ne pz + 8 -0.151329 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.071201D+00 - MO Center= -1.3D-17, 3.2D-16, 7.7D-16, r^2= 9.2D-01 + MO Center= -1.5D-15, 2.2D-16, 2.2D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.597797 1 Ne s 2 -1.480133 1 Ne s 10 -0.532432 1 Ne dxx 13 -0.532432 1 Ne dyy 15 -0.532432 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.574286D+00 - MO Center= -1.3D-17, 1.3D-16, -2.7D-17, r^2= 4.1D-01 + MO Center= 5.3D-17, -1.7D-16, 2.2D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.519627 1 Ne dxy 14 0.787233 1 Ne dyz - + 12 -1.150628 1 Ne dxz 11 1.110619 1 Ne dxy + 14 0.620500 1 Ne dyz + Vector 11 Occ=0.000000D+00 E= 2.574286D+00 - MO Center= -2.8D-16, 9.5D-17, 2.8D-16, r^2= 4.1D-01 + MO Center= 4.8D-17, 4.0D-17, 5.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.551288 1 Ne dxz 14 -0.463737 1 Ne dyz - 11 0.431260 1 Ne dxy 10 -0.247174 1 Ne dxx - 15 0.171507 1 Ne dzz - + 14 1.397427 1 Ne dyz 12 0.911443 1 Ne dxz + 10 -0.224999 1 Ne dxx 13 0.211015 1 Ne dyy + 11 0.160545 1 Ne dxy + Vector 12 Occ=0.000000D+00 E= 2.574286D+00 - MO Center= 8.5D-17, 2.8D-17, 8.7D-17, r^2= 4.1D-01 + MO Center= 7.5D-17, 3.8D-17, 2.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.954537 1 Ne dzz 10 -0.623795 1 Ne dxx - 13 -0.330742 1 Ne dyy 12 -0.300982 1 Ne dxz - 14 0.296966 1 Ne dyz - + 11 1.134223 1 Ne dxy 12 0.898137 1 Ne dxz + 14 -0.479265 1 Ne dyz 10 0.474018 1 Ne dxx + 13 -0.264914 1 Ne dyy 15 -0.209104 1 Ne dzz + Vector 13 Occ=0.000000D+00 E= 2.574286D+00 - MO Center= -4.3D-17, -3.2D-17, 3.2D-17, r^2= 4.1D-01 + MO Center= -7.3D-17, 6.4D-17, -3.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.267381 1 Ne dyz 12 0.698425 1 Ne dxz - 11 -0.668807 1 Ne dxy 13 -0.348812 1 Ne dyy - 10 0.327406 1 Ne dxx - + 10 0.847405 1 Ne dxx 11 -0.659253 1 Ne dxy + 14 0.612194 1 Ne dyz 13 -0.446011 1 Ne dyy + 15 -0.401394 1 Ne dzz 12 -0.185276 1 Ne dxz + Vector 14 Occ=0.000000D+00 E= 2.574286D+00 - MO Center= -2.3D-16, -9.6D-17, 9.9D-19, r^2= 4.1D-01 + MO Center= 4.7D-18, 2.0D-16, -1.3D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.873104 1 Ne dyy 14 0.686126 1 Ne dyz - 10 -0.652234 1 Ne dxx 11 -0.235643 1 Ne dxy - 15 -0.220870 1 Ne dzz - + 15 -0.880864 1 Ne dzz 13 0.824655 1 Ne dyy + 14 -0.240213 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 4.744669D+00 - MO Center= -3.4D-17, -3.6D-18, 1.6D-17, r^2= 5.7D-01 + MO Center= -1.9D-17, -1.1D-17, -1.8D-17, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.677801 1 Ne s 10 -1.421636 1 Ne dxx 13 -1.421636 1 Ne dyy 15 -1.421636 1 Ne dzz 1 -0.440606 1 Ne s 2 0.379711 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.044517D+01 + MO Center= 4.9D-18, -9.1D-19, 5.1D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998989 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.341011D+00 + MO Center= 2.9D-18, -4.3D-17, 1.5D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.572544 1 Ne s 3 0.506459 1 Ne s + 1 -0.258661 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-4.911287D-01 + MO Center= -5.6D-17, 7.2D-17, -3.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.733137 1 Ne py 6 -0.341146 1 Ne pz + 8 0.292811 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-4.911287D-01 + MO Center= -9.9D-17, 6.3D-17, 2.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.807674 1 Ne px 7 0.322581 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-4.911287D-01 + MO Center= -3.7D-17, -1.8D-17, 5.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.732302 1 Ne pz 5 0.342770 1 Ne py + 9 0.292478 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 8.086924D-01 + MO Center= 9.3D-16, 5.6D-16, -6.8D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.909253 1 Ne px 4 -0.659499 1 Ne px + 8 0.575770 1 Ne py 5 -0.417618 1 Ne py + + Vector 7 Occ=0.000000D+00 E= 8.086924D-01 + MO Center= 5.2D-16, -8.6D-16, -7.7D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.908280 1 Ne py 5 -0.658793 1 Ne py + 7 -0.566335 1 Ne px 4 0.410774 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.086924D-01 + MO Center= 6.4D-18, -6.0D-17, 3.0D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.068550 1 Ne pz 6 -0.775041 1 Ne pz + + Vector 9 Occ=0.000000D+00 E= 1.071201D+00 + MO Center= -1.4D-15, 3.7D-16, -2.3D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.597797 1 Ne s 2 -1.480133 1 Ne s + 10 -0.532432 1 Ne dxx 13 -0.532432 1 Ne dyy + 15 -0.532432 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.574286D+00 + MO Center= -1.1D-16, 4.4D-17, 4.6D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.670635 1 Ne dxy 14 0.381303 1 Ne dyz + 12 0.199369 1 Ne dxz + + Vector 11 Occ=0.000000D+00 E= 2.574286D+00 + MO Center= 7.4D-17, 8.4D-17, -1.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.201453 1 Ne dxz 14 0.969620 1 Ne dyz + 13 -0.410897 1 Ne dyy 11 -0.313301 1 Ne dxy + 15 0.259488 1 Ne dzz 10 0.151409 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 2.574286D+00 + MO Center= -1.7D-17, -2.8D-17, -1.6D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.360287 1 Ne dyz 12 -0.727419 1 Ne dxz + 13 0.424720 1 Ne dyy 11 -0.273665 1 Ne dxy + 15 -0.245633 1 Ne dzz 10 -0.179087 1 Ne dxx + + Vector 13 Occ=0.000000D+00 E= 2.574286D+00 + MO Center= -1.2D-16, 8.7D-17, 9.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.978073 1 Ne dxz 13 0.762055 1 Ne dyy + 15 -0.610001 1 Ne dzz 14 -0.248007 1 Ne dyz + 11 -0.173113 1 Ne dxy 10 -0.152054 1 Ne dxx + + Vector 14 Occ=0.000000D+00 E= 2.574286D+00 + MO Center= -8.9D-17, 1.8D-17, 5.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.959749 1 Ne dxx 15 -0.701871 1 Ne dzz + 13 -0.257878 1 Ne dyy 12 -0.176063 1 Ne dxz + + Vector 15 Occ=0.000000D+00 E= 4.744669D+00 + MO Center= -3.0D-17, -3.1D-18, -2.2D-17, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.677801 1 Ne s 10 -1.421636 1 Ne dxx + 13 -1.421636 1 Ne dyy 15 -1.421636 1 Ne dzz + 1 -0.440606 1 Ne s 2 0.379711 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.6s wall: 0.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 0.952 0.908 0.906 0.880 0.878 0.997 1.000 0.633 + alpha 11 12 13 14 15 + beta 11 10 14 13 15 + overlap 0.722 0.641 0.845 0.821 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.17E-4 2.18E-4 2.19E-4 4.38E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 8.00E-2 8.17E-2 8.40E-2 8.35E-2 8.35E-2 8.35E-2 1.67E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 8.00E-3 1.00E-2 1.30E-2 9.58E-3 9.86E-3 1.03E-2 2.05E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.10E-2 1.25E-2 1.40E-2 1.23E-2 1.24E-2 1.29E-2 2.59E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 4.00E-3 6.00E-3 7.00E-3 6.04E-3 6.23E-3 6.47E-3 1.29E-4 0.0 0.0 0.0 +dft:excf 30 42 50 3.10E-2 3.25E-2 3.30E-2 3.35E-2 3.44E-2 3.60E-2 7.20E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.14E-4 5.15E-4 5.15E-4 4.69E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.63E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.85E-4 8.87E-4 8.90E-4 8.90E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.15E-3 3.15E-3 3.15E-3 6.30E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 8.00E-2 8.17E-2 8.40E-2 8.41E-2 8.41E-2 8.41E-2 1.68E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 1.87E-3 1.93E-3 1.96E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 5.75E-3 8.00E-3 7.80E-3 7.84E-3 7.85E-3 7.85E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.219847 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F T 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F T T F 0.000000 1.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 T T F F F 1.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -20617,12 +33931,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.220 + Becke 1998 Exchange Functional 1.000 + Becke 1998 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -20634,7 +33950,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20649,7 +33965,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20658,18 +33974,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.21984700 Hartree-Fock Exchange - 1.00000000 B98 (HL Schmider, AD Becke, J.Chem.Phys. 108, 9624 (1998) doi:10.1063/1.476438) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -20678,170 +33988,416 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 7.3 + Time prior to 1st pass: 7.3 - Time after variat. SCF: 35.9 - Time prior to 1st pass: 35.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9103838526 -1.29D+02 3.85D-03 4.78D-02 36.1 - d= 0,ls=0.0,diis 2 -128.9108256820 -4.42D-04 1.87D-03 1.60D-03 36.2 - d= 0,ls=0.0,diis 3 -128.9108492840 -2.36D-05 8.90D-04 1.26D-03 36.3 - d= 0,ls=0.0,diis 4 -128.9109396590 -9.04D-05 2.57D-06 1.65D-09 36.4 - d= 0,ls=0.0,diis 5 -128.9109396592 -1.79D-10 2.07D-07 7.33D-11 36.5 + d= 0,ls=0.0,diis 1 -128.9103838522 -1.29D+02 1.92D-03 1.19D-02 7.3 + 1.92D-03 1.19D-02 + d= 0,ls=0.0,diis 2 -128.9108256816 -4.42D-04 9.35D-04 3.99D-04 7.4 + 9.35D-04 3.99D-04 + d= 0,ls=0.0,diis 3 -128.9108492838 -2.36D-05 4.45D-04 3.16D-04 7.4 + 4.45D-04 3.16D-04 + d= 0,ls=0.0,diis 4 -128.9109396588 -9.04D-05 1.29D-06 4.11D-10 7.4 + 1.29D-06 4.11D-10 + d= 0,ls=0.0,diis 5 -128.9109396590 -1.79D-10 1.03D-07 1.83D-11 7.4 + 1.03D-07 1.83D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.910939659157 - One electron energy = -182.463140583154 - Coulomb energy = 66.006467363864 - Exchange-Corr. energy = -12.454266439867 + Total DFT energy = -128.910939658980 + One electron energy = -182.463140582980 + Coulomb energy = 66.006467363854 + Exchange-Corr. energy = -12.454266439854 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999385885 - Total iterative time = 0.6s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.099246D+01 - MO Center= 7.4D-18, -1.2D-17, 1.9D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.099246D+01 + MO Center= 1.1D-17, 5.5D-18, 1.7D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999357 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.468599D+00 - MO Center= -3.2D-17, -4.2D-18, -5.7D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.468599D+00 + MO Center= -1.2D-16, 3.6D-17, -4.2D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.570668 1 Ne s 3 0.514341 1 Ne s 1 -0.258947 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-5.740638D-01 - MO Center= -5.7D-17, -6.4D-17, 5.2D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-5.740638D-01 + MO Center= -9.1D-18, 2.8D-17, 3.6D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.508178 1 Ne px 6 -0.445860 1 Ne pz - 5 0.437827 1 Ne py 7 0.207510 1 Ne px - 9 -0.182064 1 Ne pz 8 0.178783 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-5.740638D-01 - MO Center= 3.4D-17, 1.1D-17, 2.2D-17, r^2= 3.5D-01 + 5 0.603979 1 Ne py 6 0.531862 1 Ne pz + 8 0.246630 1 Ne py 9 0.217182 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-5.740638D-01 + MO Center= 7.3D-18, -5.0D-17, 6.5D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.641582 1 Ne pz 4 0.476486 1 Ne px - 9 0.261985 1 Ne pz 7 0.194570 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-5.740638D-01 - MO Center= -8.3D-17, 9.1D-17, -2.5D-17, r^2= 3.5D-01 + 6 0.584937 1 Ne pz 5 -0.524634 1 Ne py + 9 0.238855 1 Ne pz 8 -0.214230 1 Ne py + 4 0.177021 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-5.740638D-01 + MO Center= 1.1D-16, 9.9D-18, 1.5D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.668562 1 Ne py 4 -0.404283 1 Ne px - 8 0.273002 1 Ne py 6 0.195726 1 Ne pz - 7 -0.165086 1 Ne px - + 4 0.785068 1 Ne px 7 0.320577 1 Ne px + 6 -0.153946 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 8.416657D-01 - MO Center= -1.6D-17, -1.3D-16, -4.5D-16, r^2= 1.1D+00 + MO Center= 1.3D-17, -2.6D-16, -5.7D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.012218 1 Ne pz 6 -0.739271 1 Ne pz - 8 0.306542 1 Ne py 5 -0.223882 1 Ne py - 7 0.199914 1 Ne px - + 8 1.048745 1 Ne py 5 -0.765948 1 Ne py + 7 -0.181658 1 Ne px 9 0.160168 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 8.416657D-01 - MO Center= -7.6D-17, -2.0D-16, 6.3D-17, r^2= 1.1D+00 + MO Center= 1.3D-16, 1.4D-17, 1.7D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.976554 1 Ne py 5 -0.713224 1 Ne py - 9 -0.351949 1 Ne pz 7 0.284593 1 Ne px - 6 0.257045 1 Ne pz 4 -0.207852 1 Ne px - + 9 0.860187 1 Ne pz 7 0.646702 1 Ne px + 6 -0.628235 1 Ne pz 4 -0.472317 1 Ne px + Vector 8 Occ=0.000000D+00 E= 8.416657D-01 - MO Center= 1.0D-15, -3.6D-16, -1.8D-16, r^2= 1.1D+00 + MO Center= -4.0D-16, -9.1D-17, 2.9D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.018607 1 Ne px 4 -0.743937 1 Ne px - 8 -0.333007 1 Ne py 5 0.243210 1 Ne py - + 7 0.841009 1 Ne px 9 -0.626853 1 Ne pz + 4 -0.614229 1 Ne px 6 0.457820 1 Ne pz + 8 0.241410 1 Ne py 5 -0.176313 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.107407D+00 - MO Center= -8.5D-16, 6.7D-16, 4.4D-16, r^2= 9.3D-01 + MO Center= 2.0D-16, 2.6D-16, -3.7D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.628786 1 Ne s 2 -1.476425 1 Ne s 10 -0.549398 1 Ne dxx 13 -0.549398 1 Ne dyy 15 -0.549398 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.679778D+00 - MO Center= -1.8D-16, 3.7D-17, -5.0D-17, r^2= 4.1D-01 + MO Center= 2.1D-17, -9.5D-17, 1.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.849577 1 Ne dxx 15 -0.784938 1 Ne dzz - 14 0.330682 1 Ne dyz 11 -0.324910 1 Ne dxy - 12 -0.317662 1 Ne dxz - + 10 0.905093 1 Ne dxx 13 -0.683226 1 Ne dyy + 12 -0.426878 1 Ne dxz 11 0.320568 1 Ne dxy + 15 -0.221867 1 Ne dzz 14 0.211141 1 Ne dyz + Vector 11 Occ=0.000000D+00 E= 2.679778D+00 - MO Center= -2.0D-17, 4.4D-17, 1.4D-17, r^2= 4.1D-01 + MO Center= -4.9D-18, -3.1D-17, -2.6D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.967869 1 Ne dyy 15 -0.551894 1 Ne dzz - 10 -0.415975 1 Ne dxx 11 0.363541 1 Ne dxy - 14 0.184214 1 Ne dyz - + 11 1.008245 1 Ne dxy 12 -0.950667 1 Ne dxz + 14 -0.809704 1 Ne dyz 13 0.363545 1 Ne dyy + 15 -0.264776 1 Ne dzz + Vector 12 Occ=0.000000D+00 E= 2.679778D+00 - MO Center= -7.1D-17, 6.5D-17, -9.9D-17, r^2= 4.1D-01 + MO Center= 1.0D-16, -2.7D-17, 2.4D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.312620 1 Ne dxy 12 -0.921774 1 Ne dxz - 14 0.530775 1 Ne dyz 13 -0.218317 1 Ne dyy - + 14 1.465543 1 Ne dyz 12 -0.733110 1 Ne dxz + 11 0.338549 1 Ne dxy 10 -0.249015 1 Ne dxx + 13 0.183863 1 Ne dyy + Vector 13 Occ=0.000000D+00 E= 2.679778D+00 - MO Center= -2.3D-16, 6.6D-17, 1.9D-16, r^2= 4.1D-01 + MO Center= 7.8D-17, -8.8D-17, 7.3D-19, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.429455 1 Ne dxz 11 0.805984 1 Ne dxy - 14 0.391165 1 Ne dyz 10 0.226472 1 Ne dxx - + 11 1.195342 1 Ne dxy 12 0.649206 1 Ne dxz + 15 0.609564 1 Ne dzz 13 -0.397643 1 Ne dyy + 10 -0.211920 1 Ne dxx + Vector 14 Occ=0.000000D+00 E= 2.679778D+00 - MO Center= 8.9D-18, 1.5D-16, 7.6D-17, r^2= 4.1D-01 + MO Center= 2.0D-17, 6.1D-17, 7.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.556272 1 Ne dyz 11 -0.624252 1 Ne dxy - 10 -0.216652 1 Ne dxx 15 0.216201 1 Ne dzz - + 12 0.977287 1 Ne dxz 15 -0.710532 1 Ne dzz + 11 0.580708 1 Ne dxy 13 0.457287 1 Ne dyy + 14 0.389216 1 Ne dyz 10 0.253244 1 Ne dxx + Vector 15 Occ=0.000000D+00 E= 4.866074D+00 - MO Center= 1.0D-17, 3.2D-17, -4.6D-18, r^2= 5.6D-01 + MO Center= -1.9D-17, 2.5D-17, -2.7D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.645863 1 Ne s 10 -1.415177 1 Ne dxx 13 -1.415177 1 Ne dyy 15 -1.415177 1 Ne dzz 1 -0.439686 1 Ne s 2 0.396607 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.099246D+01 + MO Center= -1.0D-17, 6.0D-19, -1.1D-18, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999357 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.468599D+00 + MO Center= 2.0D-17, 2.6D-17, -1.9D-18, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.570668 1 Ne s 3 0.514341 1 Ne s + 1 -0.258947 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-5.740638D-01 + MO Center= 1.7D-17, -1.4D-19, -3.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.514519 1 Ne py 6 -0.487481 1 Ne pz + 4 -0.382572 1 Ne px 8 0.210100 1 Ne py + 9 -0.199059 1 Ne pz 7 -0.156220 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-5.740638D-01 + MO Center= 2.3D-17, -3.7D-17, 4.2D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.593707 1 Ne py 6 0.530239 1 Ne pz + 8 0.242436 1 Ne py 9 0.216519 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-5.740638D-01 + MO Center= 4.0D-17, 2.1D-17, -7.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.698054 1 Ne px 6 -0.360469 1 Ne pz + 7 0.285045 1 Ne px 5 0.177514 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.416657D-01 + MO Center= -4.3D-17, -1.7D-16, -1.0D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.071647 1 Ne py 5 -0.782675 1 Ne py + + Vector 7 Occ=0.000000D+00 E= 8.416657D-01 + MO Center= 5.0D-16, -8.8D-17, 1.3D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.045927 1 Ne px 4 -0.763890 1 Ne px + 9 0.237898 1 Ne pz 6 -0.173748 1 Ne pz + + Vector 8 Occ=0.000000D+00 E= 8.416657D-01 + MO Center= -1.3D-16, 1.8D-17, 3.1D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.047715 1 Ne pz 6 -0.765196 1 Ne pz + 7 -0.242243 1 Ne px 4 0.176922 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.107407D+00 + MO Center= -3.8D-16, 1.9D-16, -3.7D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.628786 1 Ne s 2 -1.476425 1 Ne s + 10 -0.549398 1 Ne dxx 13 -0.549398 1 Ne dyy + 15 -0.549398 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.679778D+00 + MO Center= 1.3D-16, 4.7D-17, -1.5D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.558407 1 Ne dxz 11 -0.466867 1 Ne dxy + 13 0.315052 1 Ne dyy 14 0.232688 1 Ne dyz + 15 -0.176796 1 Ne dzz + + Vector 11 Occ=0.000000D+00 E= 2.679778D+00 + MO Center= 1.2D-16, 1.8D-16, 1.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.269526 1 Ne dxy 10 -0.634585 1 Ne dxx + 15 0.410374 1 Ne dzz 12 0.304503 1 Ne dxz + 14 -0.229843 1 Ne dyz 13 0.224211 1 Ne dyy + + Vector 12 Occ=0.000000D+00 E= 2.679778D+00 + MO Center= 1.5D-16, -2.4D-16, -7.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.806312 1 Ne dxy 10 0.727551 1 Ne dxx + 12 0.640550 1 Ne dxz 13 -0.613592 1 Ne dyy + 14 -0.319270 1 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.679778D+00 + MO Center= -5.0D-18, -9.3D-17, -5.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.620763 1 Ne dyz 13 -0.290381 1 Ne dyy + 15 0.272286 1 Ne dzz 11 0.235437 1 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.679778D+00 + MO Center= -5.0D-17, -7.3D-17, -1.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.844518 1 Ne dzz 11 -0.681739 1 Ne dxy + 13 -0.624224 1 Ne dyy 14 -0.405243 1 Ne dyz + 12 0.261190 1 Ne dxz 10 -0.220293 1 Ne dxx + + Vector 15 Occ=0.000000D+00 E= 4.866074D+00 + MO Center= -2.7D-17, -1.3D-17, -1.4D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.645863 1 Ne s 10 -1.415177 1 Ne dxx + 13 -1.415177 1 Ne dyy 15 -1.415177 1 Ne dzz + 1 -0.439686 1 Ne s 2 0.396607 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.7s wall: 0.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 12 + overlap 1.000 1.000 0.994 0.960 0.956 0.967 0.762 0.752 1.000 0.708 + alpha 11 12 13 14 15 + beta 10 13 11 14 15 + overlap 0.597 0.789 0.767 0.727 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.12E-4 2.13E-4 2.14E-4 4.28E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.80E-2 7.95E-2 8.10E-2 8.41E-2 8.41E-2 8.41E-2 1.68E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 4.00E-3 6.00E-3 7.00E-3 9.57E-3 9.84E-3 1.02E-2 2.05E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.00E-2 1.27E-2 1.70E-2 1.22E-2 1.28E-2 1.32E-2 2.64E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 4.00E-3 8.50E-3 1.10E-2 5.99E-3 6.24E-3 6.47E-3 1.29E-4 0.0 0.0 0.0 +dft:excf 30 42 50 2.80E-2 3.52E-2 4.00E-2 3.33E-2 3.42E-2 3.58E-2 7.15E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 5.52E-4 5.53E-4 5.54E-4 5.04E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.77E-5 3.86E-5 4.05E-5 8.11E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.85E-4 8.87E-4 8.90E-4 8.90E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.15E-3 3.15E-3 3.15E-3 6.31E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.80E-2 7.95E-2 8.10E-2 8.47E-2 8.47E-2 8.47E-2 1.69E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.00E-3 1.00E-3 1.87E-3 1.93E-3 1.95E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.50E-3 8.00E-3 8.03E-3 8.06E-3 8.08E-3 8.08E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.420000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 0.580000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F T 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -20859,12 +34415,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + BB1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.420 + Becke 1988 Exchange Functional 0.580 + B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -20876,7 +34434,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20891,7 +34449,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20900,18 +34458,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.42000000 Hartree-Fock Exchange - 1.00000000 BB1K (Y Zhao, BJ Lynch, DG Truhlar, J.Phys.Chem. A 108, 2715 (2004) doi:10.1021/jp049908s) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -20920,164 +34472,410 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 7.4 + Time prior to 1st pass: 7.4 - Time after variat. SCF: 36.6 - Time prior to 1st pass: 36.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9231071551 -1.29D+02 2.52D-03 1.90D-02 36.7 - d= 0,ls=0.0,diis 2 -128.9233318623 -2.25D-04 3.95D-04 7.08D-05 36.8 - d= 0,ls=0.0,diis 3 -128.9233335965 -1.73D-06 1.80D-04 5.22D-05 36.9 - d= 0,ls=0.0,diis 4 -128.9233372579 -3.66D-06 5.40D-06 8.08D-09 37.0 - d= 0,ls=0.0,diis 5 -128.9233372588 -9.15D-10 3.39D-07 2.18D-10 37.1 + d= 0,ls=0.0,diis 1 -128.9231071275 -1.29D+02 1.26D-03 4.75D-03 7.5 + 1.26D-03 4.75D-03 + d= 0,ls=0.0,diis 2 -128.9233318347 -2.25D-04 1.98D-04 1.77D-05 7.5 + 1.98D-04 1.77D-05 + d= 0,ls=0.0,diis 3 -128.9233335955 -1.76D-06 9.01D-05 1.31D-05 7.5 + 9.01D-05 1.31D-05 + d= 0,ls=0.0,diis 4 -128.9233372569 -3.66D-06 2.70D-06 2.02D-09 7.5 + 2.70D-06 2.02D-09 + d= 0,ls=0.0,diis 5 -128.9233372578 -9.14D-10 1.69D-07 5.45D-11 7.5 + 1.69D-07 5.45D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.923337258765 - One electron energy = -182.530493780102 - Coulomb energy = 66.085463860579 - Exchange-Corr. energy = -12.478307339242 + Total DFT energy = -128.923337257780 + One electron energy = -182.530493772013 + Coulomb energy = 66.085463851398 + Exchange-Corr. energy = -12.478307337165 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999392173 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.145213D+01 - MO Center= 1.8D-18, -5.2D-18, -2.7D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.145213D+01 + MO Center= 7.3D-18, 9.9D-18, -7.7D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999771 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.584915D+00 - MO Center= 6.8D-17, 1.9D-17, 3.4D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.584915D+00 + MO Center= 1.5D-17, -8.1D-17, -4.6D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.572746 1 Ne s 3 0.510306 1 Ne s 1 -0.258463 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-6.482373D-01 - MO Center= 8.3D-18, -3.6D-17, 6.0D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-6.482373D-01 + MO Center= 4.6D-18, -4.0D-17, 3.7D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.588711 1 Ne pz 5 0.542653 1 Ne py - 9 -0.238798 1 Ne pz 8 0.220115 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-6.482373D-01 - MO Center= -2.4D-17, 4.0D-17, 7.5D-17, r^2= 3.5D-01 + 6 0.761462 1 Ne pz 9 0.308871 1 Ne pz + 5 -0.254786 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-6.482373D-01 + MO Center= -4.6D-17, 5.2D-17, 1.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.595894 1 Ne py 6 0.541929 1 Ne pz - 8 0.241711 1 Ne py 9 0.219822 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-6.482373D-01 - MO Center= -1.2D-16, 3.9D-17, 2.6D-17, r^2= 3.5D-01 + 5 0.760674 1 Ne py 8 0.308551 1 Ne py + 6 0.242917 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-6.482373D-01 + MO Center= -9.7D-17, 7.5D-18, 2.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.799448 1 Ne px 7 0.324279 1 Ne px - + 4 0.794772 1 Ne px 7 0.322382 1 Ne px + Vector 6 Occ=0.000000D+00 E= 8.961094D-01 - MO Center= 1.9D-16, -1.4D-15, 3.6D-17, r^2= 1.1D+00 + MO Center= 2.0D-16, 5.2D-18, 7.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.063163 1 Ne py 5 -0.774860 1 Ne py - 7 -0.169519 1 Ne px - + 9 1.013965 1 Ne pz 6 -0.739004 1 Ne pz + 7 0.362104 1 Ne px 4 -0.263911 1 Ne px + Vector 7 Occ=0.000000D+00 E= 8.961094D-01 - MO Center= 1.5D-15, 2.7D-16, -1.3D-15, r^2= 1.1D+00 + MO Center= 1.2D-16, -6.2D-16, -5.9D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.812351 1 Ne px 9 -0.691845 1 Ne pz - 4 -0.592062 1 Ne px 6 0.504234 1 Ne pz - + 8 1.067863 1 Ne py 5 -0.778286 1 Ne py + Vector 8 Occ=0.000000D+00 E= 8.961094D-01 - MO Center= -3.3D-17, 9.4D-17, 2.6D-17, r^2= 1.1D+00 + MO Center= 8.4D-16, 8.4D-17, -2.7D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.824865 1 Ne pz 7 0.686277 1 Ne px - 6 -0.601183 1 Ne pz 4 -0.500177 1 Ne px - + 7 1.004985 1 Ne px 4 -0.732459 1 Ne px + 9 -0.361550 1 Ne pz 6 0.263507 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.158412D+00 - MO Center= -1.7D-15, 1.1D-15, 1.2D-15, r^2= 9.3D-01 + MO Center= -1.1D-15, 4.2D-16, -3.0D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.641174 1 Ne s 2 -1.473843 1 Ne s 10 -0.555632 1 Ne dxx 13 -0.555632 1 Ne dyy 15 -0.555632 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.758585D+00 - MO Center= -3.8D-16, -1.5D-16, -5.9D-17, r^2= 4.1D-01 + MO Center= -5.8D-18, -4.0D-17, -5.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.257291 1 Ne dxz 11 0.965794 1 Ne dxy - 14 0.620428 1 Ne dyz 10 0.167665 1 Ne dxx - + 11 1.189760 1 Ne dxy 14 0.806801 1 Ne dyz + 12 0.590234 1 Ne dxz 15 -0.424412 1 Ne dzz + 10 0.318023 1 Ne dxx + Vector 11 Occ=0.000000D+00 E= 2.758585D+00 - MO Center= 6.1D-17, -5.7D-17, 7.7D-17, r^2= 4.1D-01 + MO Center= -1.2D-18, -3.9D-17, 9.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.154919 1 Ne dxz 14 -0.979924 1 Ne dyz - 11 -0.752411 1 Ne dxy 10 -0.208908 1 Ne dxx - 13 0.151521 1 Ne dyy - + 14 1.421769 1 Ne dyz 11 -0.624573 1 Ne dxy + 10 -0.438314 1 Ne dxx 13 0.265525 1 Ne dyy + 15 0.172789 1 Ne dzz + Vector 12 Occ=0.000000D+00 E= 2.758585D+00 - MO Center= 5.9D-17, -4.6D-18, 3.6D-18, r^2= 4.1D-01 + MO Center= -9.8D-17, 1.2D-16, -1.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.219879 1 Ne dxy 14 -1.136849 1 Ne dyz - 12 -0.287777 1 Ne dxz 10 -0.212693 1 Ne dxx - + 13 0.846878 1 Ne dyy 10 -0.641481 1 Ne dxx + 14 -0.570212 1 Ne dyz 12 0.555665 1 Ne dxz + 15 -0.205397 1 Ne dzz 11 0.155951 1 Ne dxy + Vector 13 Occ=0.000000D+00 E= 2.758585D+00 - MO Center= 1.1D-17, -1.2D-16, -5.0D-17, r^2= 4.1D-01 + MO Center= 1.4D-16, 2.8D-21, -5.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.867855 1 Ne dxx 13 -0.740695 1 Ne dyy - 14 -0.594144 1 Ne dyz - + 12 1.307479 1 Ne dxz 11 -0.947959 1 Ne dxy + 10 0.357521 1 Ne dxx 15 -0.220781 1 Ne dzz + Vector 14 Occ=0.000000D+00 E= 2.758585D+00 - MO Center= -2.4D-17, 6.2D-18, 2.0D-17, r^2= 4.1D-01 + MO Center= -4.3D-17, 5.4D-17, -3.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.985858 1 Ne dzz 13 -0.625532 1 Ne dyy - 10 -0.360326 1 Ne dxx - + 15 0.836114 1 Ne dzz 12 0.793621 1 Ne dxz + 11 0.520992 1 Ne dxy 13 -0.426940 1 Ne dyy + 10 -0.409173 1 Ne dxx + Vector 15 Occ=0.000000D+00 E= 4.971159D+00 - MO Center= -1.5D-17, 6.5D-18, 4.0D-17, r^2= 5.5D-01 + MO Center= 7.2D-18, 1.0D-17, -6.1D-18, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.634278 1 Ne s 10 -1.412735 1 Ne dxx 13 -1.412735 1 Ne dyy 15 -1.412735 1 Ne dzz 1 -0.439047 1 Ne s 2 0.403175 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.145213D+01 + MO Center= -1.0D-17, 7.4D-19, -4.7D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999771 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.584915D+00 + MO Center= 5.2D-17, 1.2D-18, 6.8D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.572746 1 Ne s 3 0.510306 1 Ne s + 1 -0.258463 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-6.482373D-01 + MO Center= 3.5D-18, 3.1D-19, -1.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.800724 1 Ne py 8 0.324797 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-6.482373D-01 + MO Center= 9.5D-18, -2.6D-17, -9.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.803484 1 Ne pz 9 0.325916 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-6.482373D-01 + MO Center= -4.4D-17, -7.4D-17, -2.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.803626 1 Ne px 7 0.325974 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 8.961094D-01 + MO Center= 1.8D-16, -2.5D-16, -9.6D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.856345 1 Ne py 5 -0.624126 1 Ne py + 7 -0.537691 1 Ne px 4 0.391883 1 Ne px + 9 0.370390 1 Ne pz 6 -0.269950 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.961094D-01 + MO Center= -1.8D-16, -1.8D-16, 2.0D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.646819 1 Ne py 7 0.615333 1 Ne px + 9 -0.602177 1 Ne pz 5 -0.471418 1 Ne py + 4 -0.448471 1 Ne px 6 0.438882 1 Ne pz + + Vector 8 Occ=0.000000D+00 E= 8.961094D-01 + MO Center= 7.4D-16, 1.3D-16, 9.0D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.812293 1 Ne pz 7 0.701342 1 Ne px + 6 -0.592020 1 Ne pz 4 -0.511156 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.158412D+00 + MO Center= -6.9D-16, 4.1D-16, -1.0D-15, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.641174 1 Ne s 2 -1.473843 1 Ne s + 10 -0.555632 1 Ne dxx 13 -0.555632 1 Ne dyy + 15 -0.555632 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.758585D+00 + MO Center= -6.1D-17, 4.9D-17, -4.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.451338 1 Ne dxy 14 0.859642 1 Ne dyz + 10 0.183206 1 Ne dxx 15 -0.179180 1 Ne dzz + 12 -0.152517 1 Ne dxz + + Vector 11 Occ=0.000000D+00 E= 2.758585D+00 + MO Center= 5.4D-19, -1.8D-16, -3.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.484180 1 Ne dyz 11 -0.814065 1 Ne dxy + 15 0.170134 1 Ne dzz 12 -0.161366 1 Ne dxz + 10 -0.158603 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 2.758585D+00 + MO Center= 8.1D-17, -4.7D-18, -2.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.354887 1 Ne dxz 10 -0.585082 1 Ne dxx + 15 0.371239 1 Ne dzz 11 0.315654 1 Ne dxy + 13 0.213843 1 Ne dyy + + Vector 13 Occ=0.000000D+00 E= 2.758585D+00 + MO Center= 1.4D-16, 1.7D-17, -8.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.051195 1 Ne dxz 10 0.732665 1 Ne dxx + 15 -0.545758 1 Ne dzz 11 -0.334471 1 Ne dxy + 14 0.209641 1 Ne dyz 13 -0.186908 1 Ne dyy + + Vector 14 Occ=0.000000D+00 E= 2.758585D+00 + MO Center= -1.5D-18, -7.3D-17, -3.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.958743 1 Ne dyy 15 -0.709422 1 Ne dzz + 10 -0.249321 1 Ne dxx + + Vector 15 Occ=0.000000D+00 E= 4.971159D+00 + MO Center= -1.8D-17, 2.5D-17, -2.6D-17, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.634278 1 Ne s 10 -1.412735 1 Ne dxx + 13 -1.412735 1 Ne dyy 15 -1.412735 1 Ne dzz + 1 -0.439047 1 Ne s 2 0.403175 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 8 6 7 9 10 + overlap 1.000 1.000 0.911 0.898 0.971 0.931 0.861 0.798 1.000 0.866 + alpha 11 12 13 14 15 + beta 11 14 13 12 15 + overlap 0.940 0.712 0.833 0.718 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.11E-4 2.15E-4 2.16E-4 4.33E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.77E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.70E-2 7.85E-2 8.00E-2 8.12E-2 8.12E-2 8.12E-2 1.62E-2 0.0 0.0 0.0 +dft:xcrho 30 42 55 1.90E-2 2.12E-2 2.30E-2 2.20E-2 2.25E-2 2.31E-2 4.20E-4 0.0 0.0 0.0 +dft:tabcd 30 42 55 1.40E-2 1.55E-2 1.60E-2 1.46E-2 1.51E-2 1.57E-2 2.85E-4 0.0 0.0 0.0 +dft:ebf 30 42 55 7.00E-3 8.75E-3 1.10E-2 6.03E-3 6.19E-3 6.56E-3 1.19E-4 0.0 0.0 0.0 +dft:excf 30 42 55 1.40E-2 1.55E-2 1.70E-2 1.64E-2 1.72E-2 1.82E-2 3.31E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.12E-4 5.14E-4 5.16E-4 4.69E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.83E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 8.94E-4 8.95E-4 8.96E-4 8.96E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 3.00E-3 4.00E-3 3.16E-3 3.16E-3 3.17E-3 6.33E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.70E-2 7.85E-2 8.00E-2 8.18E-2 8.18E-2 8.18E-2 1.64E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 2.50E-4 1.00E-3 1.87E-3 1.93E-3 1.95E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 5.50E-3 7.00E-3 7.88E-3 7.92E-3 7.93E-3 7.93E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 5.88D-05s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.500000 + 2 F F T F F 0.000000 0.500000 + 3 F F F F T 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 0.500000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -21095,12 +34893,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Perdew 1991 LDA Correlation Functional 0.500 local + Grid Information ---------------- Grid used for XC integration: medium @@ -21112,7 +34912,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21127,7 +34927,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -21136,18 +34936,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.50000000 Hartree-Fock Exchange - 1.00000000 BECKEHANDH (AD Becke, J.Chem.Phys. 98, 1372 (1993) doi:10.1063/1.464304) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -21156,174 +34950,410 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 7.6 + Time prior to 1st pass: 7.6 - Time after variat. SCF: 37.1 - Time prior to 1st pass: 37.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.3512882909 -1.28D+02 3.84D-03 6.39D-02 37.2 - d= 0,ls=0.0,diis 2 -128.3518736255 -5.85D-04 2.12D-03 2.69D-03 37.3 - d= 0,ls=0.0,diis 3 -128.3519886057 -1.15D-04 8.35D-04 1.16D-03 37.4 - d= 0,ls=0.0,diis 4 -128.3520696399 -8.10D-05 1.22D-05 1.02D-07 37.4 - d= 0,ls=0.0,diis 5 -128.3520696467 -6.76D-09 2.92D-07 1.85D-10 37.5 + d= 0,ls=0.0,diis 1 -128.3512882070 -1.28D+02 1.92D-03 1.60D-02 7.6 + 1.92D-03 1.60D-02 + d= 0,ls=0.0,diis 2 -128.3518735418 -5.85D-04 1.06D-03 6.72D-04 7.6 + 1.06D-03 6.72D-04 + d= 0,ls=0.0,diis 3 -128.3519886055 -1.15D-04 4.18D-04 2.90D-04 7.6 + 4.18D-04 2.90D-04 + d= 0,ls=0.0,diis 4 -128.3520696397 -8.10D-05 6.09D-06 2.54D-08 7.6 + 6.09D-06 2.54D-08 + d= 0,ls=0.0,diis 5 -128.3520696465 -6.76D-09 1.46D-07 4.61D-11 7.6 + 1.46D-07 4.61D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.352069646654 - One electron energy = -182.406006944200 - Coulomb energy = 65.939973660898 - Exchange-Corr. energy = -11.886036363352 + Total DFT energy = -128.352069646480 + One electron energy = -182.406006941161 + Coulomb energy = 65.939973657651 + Exchange-Corr. energy = -11.886036362970 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 9.999999381265 + Numeric. integr. density = 9.999999381259 - Total iterative time = 0.4s + Total iterative time = 0.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.152154D+01 - MO Center= -3.9D-18, 3.2D-18, 1.7D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.152154D+01 + MO Center= 2.6D-18, 6.0D-18, -8.5D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999052 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.620975D+00 - MO Center= 5.7D-17, -7.6D-18, 3.8D-18, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.620975D+00 + MO Center= 5.3D-17, -6.5D-17, 2.7D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.569079 1 Ne s 3 0.511408 1 Ne s 1 -0.258804 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-6.699760D-01 - MO Center= -1.1D-16, 1.3D-16, -9.1D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-6.699760D-01 + MO Center= 1.7D-17, 6.9D-18, 3.2D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.549550 1 Ne pz 4 0.522354 1 Ne px - 5 -0.269087 1 Ne py 9 0.225506 1 Ne pz - 7 0.214346 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-6.699760D-01 - MO Center= -2.0D-17, -5.5D-17, 2.4D-17, r^2= 3.5D-01 + 6 0.783925 1 Ne pz 9 0.321681 1 Ne pz + 5 0.168047 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-6.699760D-01 + MO Center= 5.5D-17, 4.7D-17, 6.7D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.587363 1 Ne py 4 0.512358 1 Ne px - 8 0.241023 1 Ne py 7 0.210245 1 Ne px - 6 -0.199401 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-6.699760D-01 - MO Center= 5.7D-17, -1.9D-17, -6.0D-17, r^2= 3.5D-01 + 5 0.773082 1 Ne py 8 0.317232 1 Ne py + 6 -0.177250 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-6.699760D-01 + MO Center= -7.7D-17, -6.2D-19, -1.1D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.552721 1 Ne pz 5 0.479441 1 Ne py - 4 -0.334518 1 Ne px 9 0.226807 1 Ne pz - 8 0.196737 1 Ne py - + 4 0.790307 1 Ne px 7 0.324300 1 Ne px + Vector 6 Occ=0.000000D+00 E= 9.243637D-01 - MO Center= 4.1D-16, -1.7D-16, -2.5D-16, r^2= 1.1D+00 + MO Center= -4.2D-17, -6.1D-17, 1.2D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.927840 1 Ne px 4 -0.678686 1 Ne px - 9 -0.416323 1 Ne pz 8 -0.351410 1 Ne py - 6 0.304528 1 Ne pz 5 0.257046 1 Ne py - + 8 1.041803 1 Ne py 5 -0.762047 1 Ne py + 7 0.257933 1 Ne px 4 -0.188670 1 Ne px + Vector 7 Occ=0.000000D+00 E= 9.243637D-01 - MO Center= 6.7D-16, 1.6D-15, 5.3D-17, r^2= 1.1D+00 + MO Center= -4.3D-17, 4.3D-17, 2.1D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.997803 1 Ne py 5 -0.729862 1 Ne py - 7 0.399673 1 Ne px 4 -0.292348 1 Ne px - + 7 1.043427 1 Ne px 4 -0.763235 1 Ne px + 8 -0.253249 1 Ne py 5 0.185244 1 Ne py + Vector 8 Occ=0.000000D+00 E= 9.243637D-01 - MO Center= 7.6D-16, -4.0D-16, 2.0D-15, r^2= 1.1D+00 + MO Center= -2.2D-17, -2.5D-17, 1.9D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.990971 1 Ne pz 6 -0.724864 1 Ne pz - 7 0.370238 1 Ne px 4 -0.270817 1 Ne px - 8 -0.196474 1 Ne py - + 9 1.071008 1 Ne pz 6 -0.783409 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.188673D+00 - MO Center= -1.9D-15, -1.1D-15, -1.9D-15, r^2= 9.3D-01 + MO Center= 4.0D-17, 5.0D-17, -3.1D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.650664 1 Ne s 2 -1.473374 1 Ne s 10 -0.561298 1 Ne dxx 13 -0.561298 1 Ne dyy 15 -0.561298 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.809843D+00 - MO Center= -8.4D-17, 1.4D-16, -7.6D-17, r^2= 4.1D-01 + MO Center= -2.7D-18, -4.8D-18, -1.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.291932 1 Ne dxy 14 0.912634 1 Ne dyz - 13 0.356851 1 Ne dyy 12 -0.337666 1 Ne dxz - 15 -0.200578 1 Ne dzz 10 -0.156273 1 Ne dxx - + 13 0.945267 1 Ne dyy 10 -0.684088 1 Ne dxx + 15 -0.261179 1 Ne dzz 11 0.248773 1 Ne dxy + 12 -0.222729 1 Ne dxz 14 0.170480 1 Ne dyz + Vector 11 Occ=0.000000D+00 E= 2.809843D+00 - MO Center= -1.8D-16, 4.3D-17, 1.3D-16, r^2= 4.1D-01 + MO Center= -1.3D-17, 4.4D-17, 8.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.242466 1 Ne dxz 15 -0.590312 1 Ne dzz - 13 0.509936 1 Ne dyy 11 -0.349132 1 Ne dxy - 14 0.323202 1 Ne dyz - + 14 1.684013 1 Ne dyz 15 0.226136 1 Ne dzz + Vector 12 Occ=0.000000D+00 E= 2.809843D+00 - MO Center= -6.9D-17, 1.1D-17, 1.3D-16, r^2= 4.1D-01 + MO Center= 1.2D-16, -8.8D-18, -2.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.399616 1 Ne dyz 11 -0.763914 1 Ne dxy - 13 -0.352691 1 Ne dyy 10 0.261029 1 Ne dxx - 12 -0.235908 1 Ne dxz - + 12 1.673654 1 Ne dxz 11 -0.343963 1 Ne dxy + Vector 13 Occ=0.000000D+00 E= 2.809843D+00 - MO Center= -8.0D-17, 2.0D-16, 6.7D-17, r^2= 4.1D-01 + MO Center= -2.7D-16, -9.9D-17, -3.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.121739 1 Ne dxz 11 0.676413 1 Ne dxy - 13 -0.588154 1 Ne dyy 15 0.527245 1 Ne dzz - 14 0.170062 1 Ne dyz - + 15 0.902841 1 Ne dzz 10 -0.705350 1 Ne dxx + 11 -0.405235 1 Ne dxy 14 -0.325604 1 Ne dyz + 13 -0.197490 1 Ne dyy 12 -0.162731 1 Ne dxz + Vector 14 Occ=0.000000D+00 E= 2.809843D+00 - MO Center= 1.6D-16, -1.2D-17, -1.3D-16, r^2= 4.1D-01 + MO Center= 1.8D-16, -3.4D-17, -8.1D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.947245 1 Ne dxx 15 -0.570009 1 Ne dzz - 11 0.409778 1 Ne dxy 13 -0.377236 1 Ne dyy - 14 -0.273484 1 Ne dyz 12 -0.168254 1 Ne dxz - + 11 1.628823 1 Ne dxy 12 0.345085 1 Ne dxz + 15 0.255859 1 Ne dzz 14 -0.166526 1 Ne dyz + 13 -0.158458 1 Ne dyy + Vector 15 Occ=0.000000D+00 E= 5.048285D+00 - MO Center= -3.7D-17, -2.1D-17, -1.9D-17, r^2= 5.5D-01 + MO Center= 7.8D-18, 1.3D-17, 3.4D-18, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.624521 1 Ne s 10 -1.410492 1 Ne dxx 13 -1.410492 1 Ne dyy 15 -1.410492 1 Ne dzz 1 -0.440483 1 Ne s 2 0.410003 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.152154D+01 + MO Center= -1.0D-17, 5.6D-19, -8.2D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999052 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.620975D+00 + MO Center= 3.5D-17, 2.6D-17, 4.8D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.569079 1 Ne s 3 0.511408 1 Ne s + 1 -0.258804 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-6.699760D-01 + MO Center= 1.4D-17, 1.2D-17, -4.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.748758 1 Ne py 8 0.307251 1 Ne py + 4 0.293466 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-6.699760D-01 + MO Center= 3.4D-17, -2.3D-17, -1.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.560254 1 Ne pz 4 0.531663 1 Ne px + 9 -0.229899 1 Ne pz 5 -0.225203 1 Ne py + 7 0.218166 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-6.699760D-01 + MO Center= -3.7D-17, 1.6D-17, -5.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.576954 1 Ne pz 4 0.527711 1 Ne px + 9 0.236751 1 Ne pz 7 0.216545 1 Ne px + 5 -0.189503 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 9.243637D-01 + MO Center= 4.8D-17, -2.3D-16, -6.7D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.043003 1 Ne py 5 -0.762924 1 Ne py + 7 -0.213529 1 Ne px 4 0.156190 1 Ne px + 9 -0.155727 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 9.243637D-01 + MO Center= -1.3D-16, -8.4D-18, -8.0D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.925096 1 Ne px 4 -0.676679 1 Ne px + 9 0.483214 1 Ne pz 6 -0.353456 1 Ne pz + 8 0.261538 1 Ne py 5 -0.191307 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 9.243637D-01 + MO Center= -2.8D-16, 5.5D-18, 4.2D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.948659 1 Ne pz 6 -0.693915 1 Ne pz + 7 -0.506264 1 Ne px 4 0.370316 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.188673D+00 + MO Center= 2.7D-16, 2.9D-16, -4.9D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.650664 1 Ne s 2 -1.473374 1 Ne s + 10 -0.561298 1 Ne dxx 13 -0.561298 1 Ne dyy + 15 -0.561298 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.809843D+00 + MO Center= 1.2D-16, -2.5D-17, 2.5D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.466802 1 Ne dxz 11 -0.835025 1 Ne dxy + 14 -0.369343 1 Ne dyz + + Vector 11 Occ=0.000000D+00 E= 2.809843D+00 + MO Center= 1.7D-17, 1.9D-17, 1.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.842549 1 Ne dxy 10 0.761282 1 Ne dxx + 12 0.569766 1 Ne dxz 15 -0.502407 1 Ne dzz + 14 0.409292 1 Ne dyz 13 -0.258875 1 Ne dyy + + Vector 12 Occ=0.000000D+00 E= 2.809843D+00 + MO Center= 4.8D-17, 4.8D-17, -6.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.637729 1 Ne dyz 11 -0.477372 1 Ne dxy + 10 -0.153513 1 Ne dxx + + Vector 13 Occ=0.000000D+00 E= 2.809843D+00 + MO Center= 2.7D-17, -6.7D-17, -2.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.165315 1 Ne dxy 12 0.681004 1 Ne dxz + 10 -0.623232 1 Ne dxx 13 0.331828 1 Ne dyy + 15 0.291404 1 Ne dzz + + Vector 14 Occ=0.000000D+00 E= 2.809843D+00 + MO Center= 1.2D-18, 1.7D-17, 1.2D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.900937 1 Ne dyy 15 -0.809047 1 Ne dzz + 12 -0.202732 1 Ne dxz + + Vector 15 Occ=0.000000D+00 E= 5.048285D+00 + MO Center= -2.3D-18, 2.5D-17, -1.1D-17, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.624521 1 Ne s 10 -1.410492 1 Ne dxx + 13 -1.410492 1 Ne dyy 15 -1.410492 1 Ne dzz + 1 -0.440483 1 Ne s 2 0.410003 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.4s wall: 0.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 8 9 14 + overlap 1.000 1.000 0.704 0.962 0.731 0.881 0.748 0.853 1.000 0.756 + alpha 11 12 13 14 15 + beta 12 10 11 13 15 + overlap 0.924 0.925 0.815 0.760 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.15E-4 2.17E-4 2.18E-4 4.37E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.77E-2 1.90E-2 1.93E-2 1.93E-2 1.93E-2 1.93E-2 0.0 0.0 0.0 +dft: xc 5 5 5 2.90E-2 3.10E-2 3.20E-2 3.11E-2 3.11E-2 3.11E-2 6.23E-3 0.0 0.0 0.0 +dft:xcrho 35 42 45 5.00E-3 5.75E-3 6.00E-3 4.35E-3 4.52E-3 4.75E-3 1.05E-4 0.0 0.0 0.0 +dft:tabcd 35 42 45 1.00E-3 2.25E-3 3.00E-3 3.03E-3 3.35E-3 3.73E-3 8.29E-5 0.0 0.0 0.0 +dft:ebf 35 42 45 9.99E-4 2.50E-3 4.00E-3 2.03E-3 2.12E-3 2.19E-3 4.87E-5 0.0 0.0 0.0 +dft:excf 35 42 45 2.00E-3 3.50E-3 6.00E-3 3.92E-3 4.07E-3 4.20E-3 9.34E-5 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 5.14E-4 5.17E-4 5.17E-4 4.70E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.55E-5 3.77E-5 4.15E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.74E-4 8.75E-4 8.76E-4 8.76E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 3.11E-3 3.11E-3 3.11E-3 6.23E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 2.90E-2 3.10E-2 3.20E-2 3.17E-2 3.17E-2 3.17E-2 6.34E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.50E-3 2.00E-3 1.86E-3 1.91E-3 1.93E-3 2.54E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 6.00E-3 8.00E-3 7.88E-3 7.92E-3 7.93E-3 7.93E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.40E-2 6.05E-2 6.40E-2 6.65E-2 6.65E-2 6.65E-2 6.65E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.90E-2 6.70E-2 7.10E-2 7.48E-2 7.48E-2 7.48E-2 7.48E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.500000 + 2 T T T F F 1.000000 0.500000 + 3 F F F T F 0.000000 0.500000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F T 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -21341,12 +35371,15 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Becke 1988 Exchange Functional 0.500 non-local + Lee-Yang-Parr Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -21358,7 +35391,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21373,7 +35406,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -21382,18 +35415,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.50000000 Hartree-Fock Exchange - 1.00000000 BHLYP (BHANDHLYP, Gaussian inc.) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -21402,171 +35429,412 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 7.6 + Time prior to 1st pass: 7.6 - Time after variat. SCF: 37.6 - Time prior to 1st pass: 37.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9141692379 -1.29D+02 2.68D-03 1.91D-02 37.6 - d= 0,ls=0.0,diis 2 -128.9143917554 -2.23D-04 8.20D-04 3.67D-04 37.7 - d= 0,ls=0.0,diis 3 -128.9144032648 -1.15D-05 3.60D-04 2.10D-04 37.8 - d= 0,ls=0.0,diis 4 -128.9144180219 -1.48D-05 5.35D-06 7.36D-09 37.9 - d= 0,ls=0.0,diis 5 -128.9144180227 -8.16D-10 3.76D-07 2.56D-10 37.9 + d= 0,ls=0.0,diis 1 -128.9141692147 -1.29D+02 1.34D-03 4.76D-03 7.6 + 1.34D-03 4.76D-03 + d= 0,ls=0.0,diis 2 -128.9143917322 -2.23D-04 4.10D-04 9.17D-05 7.6 + 4.10D-04 9.17D-05 + d= 0,ls=0.0,diis 3 -128.9144032646 -1.15D-05 1.80D-04 5.24D-05 7.7 + 1.80D-04 5.24D-05 + d= 0,ls=0.0,diis 4 -128.9144180217 -1.48D-05 2.67D-06 1.84D-09 7.7 + 2.67D-06 1.84D-09 + d= 0,ls=0.0,diis 5 -128.9144180225 -8.16D-10 1.88D-07 6.40D-11 7.7 + 1.88D-07 6.40D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.914418022684 - One electron energy = -182.498790800215 - Coulomb energy = 66.049238070787 - Exchange-Corr. energy = -12.464865293256 + Total DFT energy = -128.914418022529 + One electron energy = -182.498790785022 + Coulomb energy = 66.049238053497 + Exchange-Corr. energy = -12.464865291004 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999388039 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.165613D+01 - MO Center= -2.9D-18, 4.2D-18, 1.8D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.165613D+01 + MO Center= -2.0D-19, 7.1D-19, -2.9D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999741 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.642505D+00 - MO Center= 3.5D-17, 6.7D-17, 1.0D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.642505D+00 + MO Center= -1.9D-18, -1.9D-17, -2.0D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.573180 1 Ne s 3 0.510078 1 Ne s 1 -0.258704 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-6.848594D-01 - MO Center= 3.7D-17, -4.4D-17, 2.1D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-6.848594D-01 + MO Center= -2.2D-17, -6.1D-17, 2.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.656481 1 Ne pz 5 -0.399579 1 Ne py - 9 0.267463 1 Ne pz 4 0.242429 1 Ne px - 8 -0.162796 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-6.848594D-01 - MO Center= 1.4D-17, -2.6D-17, -2.5D-17, r^2= 3.5D-01 + 4 0.729306 1 Ne px 5 0.328871 1 Ne py + 7 0.297133 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-6.848594D-01 + MO Center= -3.7D-17, 1.5D-18, 9.4D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.689476 1 Ne py 6 0.417107 1 Ne pz - 8 0.280906 1 Ne py 9 0.169937 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-6.848594D-01 - MO Center= -2.8D-17, -5.5D-17, 4.1D-17, r^2= 3.5D-01 + 6 0.679134 1 Ne pz 5 0.354539 1 Ne py + 9 0.276693 1 Ne pz 4 -0.249962 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-6.848594D-01 + MO Center= 1.8D-17, 2.4D-17, 6.9D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.768494 1 Ne px 7 0.313099 1 Ne px - 6 -0.210849 1 Ne pz - + 5 0.644630 1 Ne py 6 -0.422871 1 Ne pz + 8 0.262635 1 Ne py 4 -0.234594 1 Ne px + 9 -0.172286 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 9.086887D-01 - MO Center= 6.6D-16, 1.3D-16, -1.3D-16, r^2= 1.1D+00 + MO Center= 8.2D-17, 4.0D-16, -2.2D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.042078 1 Ne px 4 -0.760540 1 Ne px - 8 0.247564 1 Ne py 5 -0.180679 1 Ne py - + 8 0.934856 1 Ne py 5 -0.682286 1 Ne py + 9 -0.490096 1 Ne pz 6 0.357687 1 Ne pz + 7 0.211536 1 Ne px 4 -0.154385 1 Ne px + Vector 7 Occ=0.000000D+00 E= 9.086887D-01 - MO Center= -2.3D-17, 5.9D-16, 3.3D-16, r^2= 1.1D+00 + MO Center= -1.2D-16, 9.1D-17, 2.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.930333 1 Ne py 5 -0.678986 1 Ne py - 9 0.515061 1 Ne pz 6 -0.375907 1 Ne pz - 7 -0.167596 1 Ne px - + 9 0.817964 1 Ne pz 6 -0.596975 1 Ne pz + 8 0.531776 1 Ne py 7 -0.455023 1 Ne px + 5 -0.388106 1 Ne py 4 0.332090 1 Ne px + Vector 8 Occ=0.000000D+00 E= 9.086887D-01 - MO Center= 5.1D-17, -1.9D-16, 3.3D-16, r^2= 1.1D+00 + MO Center= 8.1D-16, 2.7D-17, 4.3D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.939110 1 Ne pz 6 -0.685391 1 Ne pz - 8 -0.481755 1 Ne py 5 0.351600 1 Ne py - 7 0.211851 1 Ne px 4 -0.154615 1 Ne px - + 7 0.952419 1 Ne px 4 -0.695105 1 Ne px + 9 0.499638 1 Ne pz 6 -0.364651 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.174926D+00 - MO Center= -6.7D-16, -5.7D-16, -5.3D-16, r^2= 9.3D-01 + MO Center= -8.4D-16, -4.8D-16, -2.7D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.650374 1 Ne s 2 -1.472300 1 Ne s 10 -0.560501 1 Ne dxx 13 -0.560501 1 Ne dyy 15 -0.560501 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.798940D+00 - MO Center= -2.4D-16, 4.4D-17, 7.1D-18, r^2= 4.1D-01 + MO Center= 3.8D-17, -2.3D-16, 1.3D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.214630 1 Ne dxz 11 0.951281 1 Ne dxy - 14 0.563640 1 Ne dyz 10 0.309935 1 Ne dxx - 13 -0.213849 1 Ne dyy - + 14 1.670407 1 Ne dyz 11 0.338868 1 Ne dxy + 12 -0.273034 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.798940D+00 - MO Center= 1.6D-17, -1.0D-16, 3.2D-17, r^2= 4.1D-01 + MO Center= 6.1D-17, -8.1D-17, 3.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.512527 1 Ne dyz 11 -0.725319 1 Ne dxy - 12 -0.271534 1 Ne dxz 10 0.189055 1 Ne dxx - + 13 0.771988 1 Ne dyy 11 0.707106 1 Ne dxy + 10 -0.692925 1 Ne dxx 12 -0.568097 1 Ne dxz + Vector 12 Occ=0.000000D+00 E= 2.798940D+00 - MO Center= -1.4D-17, -2.1D-16, 4.3D-17, r^2= 4.1D-01 + MO Center= -1.8D-18, 1.3D-16, -1.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.244470 1 Ne dxy 12 -1.014092 1 Ne dxz - 14 0.493872 1 Ne dyz 10 -0.229524 1 Ne dxx - 13 0.187147 1 Ne dyy - + 12 1.183636 1 Ne dxz 11 -0.796018 1 Ne dxy + 10 -0.461091 1 Ne dxx 14 0.426722 1 Ne dyz + 13 0.421238 1 Ne dyy + Vector 13 Occ=0.000000D+00 E= 2.798940D+00 - MO Center= -4.7D-17, -1.3D-16, 8.9D-18, r^2= 4.1D-01 + MO Center= 1.5D-17, -1.4D-17, 6.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.869521 1 Ne dyy 10 -0.699345 1 Ne dxx - 12 0.606400 1 Ne dxz 14 0.264504 1 Ne dyz - 15 -0.170176 1 Ne dzz - + 15 0.995677 1 Ne dzz 10 -0.541926 1 Ne dxx + 13 -0.453750 1 Ne dyy + Vector 14 Occ=0.000000D+00 E= 2.798940D+00 - MO Center= -4.1D-17, 7.6D-18, -3.5D-17, r^2= 4.1D-01 + MO Center= -2.7D-17, 1.1D-16, 8.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.971052 1 Ne dzz 10 -0.571344 1 Ne dxx - 13 -0.399708 1 Ne dyy 14 0.284080 1 Ne dyz - 12 0.234179 1 Ne dxz - + 11 1.322319 1 Ne dxy 12 1.090803 1 Ne dxz + Vector 15 Occ=0.000000D+00 E= 5.024732D+00 - MO Center= -4.8D-18, 1.3D-18, 2.4D-17, r^2= 5.5D-01 + MO Center= -1.8D-17, 7.7D-18, -1.2D-17, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.625067 1 Ne s 10 -1.410811 1 Ne dxx 13 -1.410811 1 Ne dyy 15 -1.410811 1 Ne dzz 1 -0.438977 1 Ne s 2 0.408163 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.165613D+01 + MO Center= 7.4D-18, 2.5D-18, -8.0D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999741 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.642505D+00 + MO Center= -3.1D-17, -7.4D-17, 2.1D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.573180 1 Ne s 3 0.510078 1 Ne s + 1 -0.258704 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-6.848594D-01 + MO Center= -4.6D-17, 4.7D-19, -4.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.727774 1 Ne px 6 0.342216 1 Ne pz + 7 0.296509 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-6.848594D-01 + MO Center= 4.5D-17, -3.3D-18, -9.1D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.629535 1 Ne py 6 0.436703 1 Ne pz + 8 0.256485 1 Ne py 4 -0.249758 1 Ne px + 9 0.177921 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-6.848594D-01 + MO Center= 7.9D-18, 6.1D-17, -5.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.584449 1 Ne pz 5 -0.500452 1 Ne py + 4 -0.239518 1 Ne px 9 0.238116 1 Ne pz + 8 -0.203894 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 9.086887D-01 + MO Center= -9.8D-17, 5.8D-17, 1.7D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.913317 1 Ne py 5 -0.666566 1 Ne py + 7 -0.564897 1 Ne px 4 0.412279 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 9.086887D-01 + MO Center= 5.6D-16, 4.0D-16, 5.3D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.916355 1 Ne px 4 -0.668784 1 Ne px + 8 0.563837 1 Ne py 5 -0.411506 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 9.086887D-01 + MO Center= -6.4D-17, -6.0D-17, 7.8D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.073303 1 Ne pz 6 -0.783329 1 Ne pz + + Vector 9 Occ=0.000000D+00 E= 1.174926D+00 + MO Center= -5.9D-16, -3.2D-16, -8.5D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.650374 1 Ne s 2 -1.472300 1 Ne s + 10 -0.560501 1 Ne dxx 13 -0.560501 1 Ne dyy + 15 -0.560501 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.798940D+00 + MO Center= 5.3D-17, 1.8D-17, 1.2D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.210204 1 Ne dxz 14 1.194775 1 Ne dyz + 10 0.172262 1 Ne dxx + + Vector 11 Occ=0.000000D+00 E= 2.798940D+00 + MO Center= 2.2D-18, -4.9D-17, -2.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.345850 1 Ne dxy 10 0.503590 1 Ne dxx + 15 -0.433587 1 Ne dzz 14 -0.414334 1 Ne dyz + 12 0.352156 1 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.798940D+00 + MO Center= 8.7D-18, -2.5D-17, 1.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.958816 1 Ne dyz 11 0.839078 1 Ne dxy + 12 -0.843247 1 Ne dxz 15 0.447258 1 Ne dzz + 13 -0.351530 1 Ne dyy + + Vector 13 Occ=0.000000D+00 E= 2.798940D+00 + MO Center= 1.5D-17, -6.9D-18, 6.1D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.771018 1 Ne dyy 15 -0.709250 1 Ne dzz + 14 0.674623 1 Ne dyz 12 -0.584247 1 Ne dxz + + Vector 14 Occ=0.000000D+00 E= 2.798940D+00 + MO Center= 1.7D-16, -3.3D-17, -5.5D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.838894 1 Ne dxx 11 -0.683122 1 Ne dxy + 12 -0.599151 1 Ne dxz 13 -0.515278 1 Ne dyy + 15 -0.323617 1 Ne dzz 14 0.162470 1 Ne dyz + + Vector 15 Occ=0.000000D+00 E= 5.024732D+00 + MO Center= -8.2D-18, -1.5D-17, -3.1D-17, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.625067 1 Ne s 10 -1.410811 1 Ne dxx + 13 -1.410811 1 Ne dyy 15 -1.410811 1 Ne dzz + 1 -0.438977 1 Ne s 2 0.408163 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.4s wall: 0.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 8 7 9 12 + overlap 1.000 1.000 0.894 0.897 0.791 0.607 0.716 0.791 1.000 0.726 + alpha 11 12 13 14 15 + beta 14 10 13 11 15 + overlap 0.689 0.597 0.673 0.770 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.13E-4 2.14E-4 2.15E-4 4.30E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.75E-2 1.80E-2 1.88E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.00E-2 5.10E-2 5.20E-2 5.43E-2 5.43E-2 5.43E-2 1.09E-2 0.0 0.0 0.0 +dft:xcrho 35 42 50 9.00E-3 1.12E-2 1.30E-2 9.49E-3 9.89E-3 1.03E-2 2.05E-4 0.0 0.0 0.0 +dft:tabcd 35 42 50 1.00E-2 1.17E-2 1.40E-2 1.23E-2 1.29E-2 1.35E-2 2.69E-4 0.0 0.0 0.0 +dft:ebf 35 42 50 4.00E-3 6.25E-3 8.00E-3 5.76E-3 6.17E-3 6.39E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 35 42 50 4.00E-3 6.00E-3 9.00E-3 5.78E-3 6.09E-3 6.33E-3 1.27E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.16E-4 5.18E-4 5.20E-4 4.73E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.73E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 9.00E-4 9.01E-4 9.03E-4 9.03E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 3.14E-3 3.14E-3 3.14E-3 6.28E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.00E-2 5.10E-2 5.20E-2 5.48E-2 5.48E-2 5.48E-2 1.10E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.25E-3 2.00E-3 1.87E-3 1.93E-3 1.95E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 7.00E-3 8.00E-3 7.95E-3 7.99E-3 8.00E-3 8.00E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.90E-2 8.30E-2 8.50E-2 8.95E-2 8.95E-2 8.95E-2 8.95E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.40E-2 8.90E-2 9.20E-2 9.79E-2 9.79E-2 9.79E-2 9.79E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 1.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F T 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 T T F F F 1.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -21584,12 +35852,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + BOP Method XC Functional + Becke 1988 Exchange Functional 1.000 + OP_Becke88 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -21601,7 +35870,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21616,7 +35885,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -21625,17 +35894,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 BOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -21644,171 +35908,416 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 7.7 + Time prior to 1st pass: 7.7 - Time after variat. SCF: 38.0 - Time prior to 1st pass: 38.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9330133777 -1.29D+02 7.59D-03 8.16D-02 38.1 - d= 0,ls=0.0,diis 2 -128.9336745665 -6.61D-04 4.55D-03 9.21D-03 38.1 - d= 0,ls=0.0,diis 3 -128.9337848223 -1.10D-04 2.18D-03 7.53D-03 38.2 - d= 0,ls=0.0,diis 4 -128.9343260850 -5.41D-04 4.92D-06 4.33D-08 38.3 - d= 0,ls=0.0,diis 5 -128.9343260880 -2.99D-09 6.78D-08 6.33D-12 38.4 + d= 0,ls=0.0,diis 1 -128.9330133316 -1.29D+02 3.80D-03 2.04D-02 7.7 + 3.80D-03 2.04D-02 + d= 0,ls=0.0,diis 2 -128.9336745217 -6.61D-04 2.28D-03 2.30D-03 7.7 + 2.28D-03 2.30D-03 + d= 0,ls=0.0,diis 3 -128.9337848215 -1.10D-04 1.09D-03 1.88D-03 7.8 + 1.09D-03 1.88D-03 + d= 0,ls=0.0,diis 4 -128.9343260848 -5.41D-04 2.46D-06 1.08D-08 7.8 + 2.46D-06 1.08D-08 + d= 0,ls=0.0,diis 5 -128.9343260878 -2.99D-09 3.41D-08 1.60D-12 7.8 + 3.41D-08 1.60D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.934326087980 - One electron energy = -182.381300096033 - Coulomb energy = 65.911686886252 - Exchange-Corr. energy = -12.464712878199 + Total DFT energy = -128.934326087786 + One electron energy = -182.381300056498 + Coulomb energy = 65.911686841142 + Exchange-Corr. energy = -12.464712872429 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999378830 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.052089D+01 - MO Center= 5.5D-18, -1.1D-17, 6.2D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.052089D+01 + MO Center= 3.9D-18, 5.9D-18, -9.0D-20, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999121 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.316945D+00 - MO Center= -7.0D-18, -2.6D-17, -9.4D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.316945D+00 + MO Center= 7.3D-17, -1.2D-17, 1.7D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.565623 1 Ne s 3 0.528694 1 Ne s 1 -0.259722 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-4.782877D-01 - MO Center= -7.5D-17, 5.5D-17, -2.5D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-4.782877D-01 + MO Center= -4.1D-17, 1.2D-17, -7.8D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.552817 1 Ne px 5 -0.554561 1 Ne py - 7 0.227407 1 Ne px 8 -0.228125 1 Ne py - 6 0.182712 1 Ne pz - - Vector 4 Occ=2.000000D+00 E=-4.782877D-01 - MO Center= 2.3D-17, 5.9D-17, 1.5D-17, r^2= 3.5D-01 + 6 0.779396 1 Ne pz 9 0.320613 1 Ne pz + 4 0.153579 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-4.782877D-01 + MO Center= -6.1D-17, 6.2D-17, -8.0D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.583874 1 Ne px 5 0.526580 1 Ne py - 7 0.240183 1 Ne px 8 0.216614 1 Ne py - 6 -0.168326 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-4.782877D-01 - MO Center= 1.4D-17, 6.1D-17, 1.8D-16, r^2= 3.5D-01 + 4 0.702657 1 Ne px 5 -0.340072 1 Ne py + 7 0.289045 1 Ne px 6 -0.192752 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-4.782877D-01 + MO Center= -8.2D-18, -1.4D-17, 4.9D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.764730 1 Ne pz 9 0.314580 1 Ne pz - 5 0.248404 1 Ne py - + 5 0.717911 1 Ne py 4 0.359466 1 Ne px + 8 0.295320 1 Ne py + Vector 6 Occ=0.000000D+00 E= 7.838934D-01 - MO Center= -7.5D-16, -8.8D-16, -1.8D-16, r^2= 1.1D+00 + MO Center= -1.4D-17, -2.9D-17, -7.6D-18, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.825539 1 Ne py 7 0.677761 1 Ne px - 5 -0.604323 1 Ne py 4 -0.496145 1 Ne px - + 8 1.036272 1 Ne py 5 -0.758588 1 Ne py + 7 0.255984 1 Ne px 4 -0.187389 1 Ne px + Vector 7 Occ=0.000000D+00 E= 7.838934D-01 - MO Center= -5.0D-16, 5.3D-16, -7.1D-16, r^2= 1.1D+00 + MO Center= -8.3D-16, 2.9D-16, 5.2D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.759989 1 Ne pz 6 -0.556339 1 Ne pz - 8 -0.550104 1 Ne py 7 0.526393 1 Ne px - 5 0.402696 1 Ne py 4 -0.385338 1 Ne px - + 7 0.874775 1 Ne px 4 -0.640366 1 Ne px + 9 -0.556041 1 Ne pz 6 0.407042 1 Ne pz + 8 -0.287878 1 Ne py 5 0.210737 1 Ne py + Vector 8 Occ=0.000000D+00 E= 7.838934D-01 - MO Center= 5.3D-16, -3.4D-16, -6.2D-16, r^2= 1.1D+00 + MO Center= 4.5D-16, -4.4D-17, 7.5D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.750527 1 Ne pz 7 -0.648719 1 Ne px - 6 -0.549413 1 Ne pz 4 0.474886 1 Ne px - 8 0.416123 1 Ne py 5 -0.304617 1 Ne py - + 9 0.911157 1 Ne pz 6 -0.666999 1 Ne pz + 7 0.571426 1 Ne px 4 -0.418304 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.052440D+00 - MO Center= 7.6D-16, 8.4D-16, 1.4D-15, r^2= 9.2D-01 + MO Center= 2.9D-16, -2.8D-16, -1.2D-15, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.612185 1 Ne s 2 -1.480763 1 Ne s 10 -0.541612 1 Ne dxx 13 -0.541612 1 Ne dyy 15 -0.541612 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.604253D+00 - MO Center= -5.0D-17, 5.4D-17, 3.8D-17, r^2= 4.1D-01 + MO Center= -7.1D-17, 1.2D-16, -4.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.305788 1 Ne dxz 11 0.849001 1 Ne dxy - 13 -0.403651 1 Ne dyy 14 -0.285575 1 Ne dyz - 15 0.232475 1 Ne dzz 10 0.171177 1 Ne dxx - + 10 0.851679 1 Ne dxx 13 -0.701066 1 Ne dyy + 14 0.564744 1 Ne dyz 11 -0.434260 1 Ne dxy + 15 -0.150614 1 Ne dzz + Vector 11 Occ=0.000000D+00 E= 2.604253D+00 - MO Center= -8.9D-17, -4.2D-17, -1.4D-16, r^2= 4.1D-01 + MO Center= 1.1D-17, 1.8D-17, 1.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.365622 1 Ne dyz 11 0.962530 1 Ne dxy - 12 -0.237112 1 Ne dxz 10 -0.225376 1 Ne dxx - + 14 1.490869 1 Ne dyz 11 0.618014 1 Ne dxy + 12 -0.456695 1 Ne dxz 13 0.249521 1 Ne dyy + Vector 12 Occ=0.000000D+00 E= 2.604253D+00 - MO Center= -5.8D-17, -1.0D-17, 1.3D-16, r^2= 4.1D-01 + MO Center= 7.1D-17, 4.9D-17, 4.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.063304 1 Ne dxy 14 -0.800080 1 Ne dyz - 15 -0.537817 1 Ne dzz 13 0.505617 1 Ne dyy - 12 -0.370664 1 Ne dxz - + 12 0.875001 1 Ne dxz 11 -0.673124 1 Ne dxy + 15 0.654204 1 Ne dzz 14 0.640107 1 Ne dyz + 10 -0.475081 1 Ne dxx 13 -0.179123 1 Ne dyy + Vector 13 Occ=0.000000D+00 E= 2.604253D+00 - MO Center= 4.1D-17, 3.7D-17, -4.6D-17, r^2= 4.1D-01 + MO Center= 7.1D-18, 1.0D-16, 6.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.046638 1 Ne dxz 13 0.723909 1 Ne dyy - 11 -0.455844 1 Ne dxy 15 -0.404629 1 Ne dzz - 14 0.342543 1 Ne dyz 10 -0.319280 1 Ne dxx - + 12 1.400790 1 Ne dxz 15 -0.519591 1 Ne dzz + 11 0.444583 1 Ne dxy 13 0.338708 1 Ne dyy + 10 0.180883 1 Ne dxx + Vector 14 Occ=0.000000D+00 E= 2.604253D+00 - MO Center= -2.6D-17, -2.9D-17, 3.2D-17, r^2= 4.1D-01 + MO Center= -5.4D-17, -9.8D-17, -1.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.903841 1 Ne dxx 15 -0.693261 1 Ne dzz - 14 0.544113 1 Ne dyz 13 -0.210580 1 Ne dyy - + 11 1.333689 1 Ne dxy 13 -0.547210 1 Ne dyy + 15 0.513107 1 Ne dzz 12 0.224006 1 Ne dxz + 14 -0.208170 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 4.745193D+00 - MO Center= 2.8D-17, -2.3D-17, 1.4D-17, r^2= 5.6D-01 + MO Center= 3.0D-17, 1.2D-17, 1.4D-18, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.659442 1 Ne s 10 -1.418185 1 Ne dxx 13 -1.418185 1 Ne dyy 15 -1.418185 1 Ne dzz 1 -0.439711 1 Ne s 2 0.387549 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.052089D+01 + MO Center= -3.3D-18, -9.2D-19, -4.0D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999121 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.316945D+00 + MO Center= 5.5D-17, 9.9D-17, 1.9D-18, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.565623 1 Ne s 3 0.528694 1 Ne s + 1 -0.259722 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-4.782877D-01 + MO Center= -3.0D-17, -1.7D-17, 7.5D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.566799 1 Ne pz 4 -0.413488 1 Ne px + 5 -0.392804 1 Ne py 9 0.233159 1 Ne pz + 7 -0.170093 1 Ne px 8 -0.161584 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-4.782877D-01 + MO Center= -1.9D-17, -1.8D-17, -3.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.566427 1 Ne pz 5 0.455726 1 Ne py + 4 0.343515 1 Ne px 9 0.233006 1 Ne pz + 8 0.187468 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-4.782877D-01 + MO Center= 4.5D-17, -9.3D-18, -2.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.597958 1 Ne px 5 -0.533430 1 Ne py + 7 0.245976 1 Ne px 8 -0.219432 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 7.838934D-01 + MO Center= -5.9D-16, -7.0D-16, 1.9D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.813126 1 Ne py 7 0.680274 1 Ne px + 5 -0.595237 1 Ne py 4 -0.497985 1 Ne px + 9 -0.182592 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 7.838934D-01 + MO Center= -6.5D-16, 6.0D-16, 1.7D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.802899 1 Ne px 8 -0.702631 1 Ne py + 4 -0.587750 1 Ne px 5 0.514350 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 7.838934D-01 + MO Center= 1.1D-16, 1.2D-17, 8.4D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.051188 1 Ne pz 6 -0.769507 1 Ne pz + 7 0.223310 1 Ne px 4 -0.163471 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.052440D+00 + MO Center= 9.8D-16, 7.2D-17, -9.6D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.612185 1 Ne s 2 -1.480763 1 Ne s + 10 -0.541612 1 Ne dxx 13 -0.541612 1 Ne dyy + 15 -0.541612 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.604253D+00 + MO Center= -8.1D-17, 1.5D-18, -1.8D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.936800 1 Ne dxz 10 0.835857 1 Ne dxx + 15 -0.423000 1 Ne dzz 13 -0.412856 1 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.604253D+00 + MO Center= 1.5D-16, -6.0D-17, -1.6D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.015279 1 Ne dyz 12 -0.698105 1 Ne dxz + 13 -0.698993 1 Ne dyy 15 0.388729 1 Ne dzz + 10 0.310264 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 2.604253D+00 + MO Center= 9.5D-17, -9.8D-17, -6.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.846310 1 Ne dxy 14 -0.811472 1 Ne dyz + 15 0.683027 1 Ne dzz 13 -0.456896 1 Ne dyy + 12 0.415263 1 Ne dxz 10 -0.226131 1 Ne dxx + + Vector 13 Occ=0.000000D+00 E= 2.604253D+00 + MO Center= -7.6D-17, -8.4D-17, -2.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.491665 1 Ne dxy 14 0.531613 1 Ne dyz + 13 0.348856 1 Ne dyy 15 -0.345571 1 Ne dzz + + Vector 14 Occ=0.000000D+00 E= 2.604253D+00 + MO Center= 2.0D-17, 1.7D-17, 4.5D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.205218 1 Ne dxz 14 1.006614 1 Ne dyz + 10 -0.392344 1 Ne dxx 15 0.289855 1 Ne dzz + 11 -0.193060 1 Ne dxy + + Vector 15 Occ=0.000000D+00 E= 4.745193D+00 + MO Center= 2.8D-17, 2.9D-17, -2.5D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.659442 1 Ne s 10 -1.418185 1 Ne dxx + 13 -1.418185 1 Ne dyy 15 -1.418185 1 Ne dzz + 1 -0.439711 1 Ne s 2 0.387549 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.4s wall: 0.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 4 6 7 8 9 10 + overlap 1.000 1.000 0.677 0.911 0.735 0.900 0.848 0.937 1.000 0.708 + alpha 11 12 13 14 15 + beta 13 14 10 12 15 + overlap 0.674 0.848 0.604 0.859 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.11E-4 2.13E-4 2.14E-4 4.28E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.77E-2 1.90E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.30E-2 5.37E-2 5.50E-2 5.52E-2 5.52E-2 5.52E-2 1.10E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 3.00E-3 6.50E-3 1.00E-2 9.65E-3 9.86E-3 1.03E-2 2.07E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.40E-2 1.45E-2 1.50E-2 1.21E-2 1.26E-2 1.38E-2 2.76E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 3.00E-3 4.50E-3 6.00E-3 6.04E-3 6.19E-3 6.34E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 30 42 50 7.00E-3 8.75E-3 1.10E-2 6.84E-3 7.10E-3 7.46E-3 1.49E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.16E-4 5.17E-4 5.19E-4 4.72E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.77E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.88E-4 8.88E-4 8.88E-4 8.88E-5 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 3.13E-3 3.13E-3 3.13E-3 6.27E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.30E-2 5.37E-2 5.50E-2 5.58E-2 5.58E-2 5.58E-2 1.12E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 1.88E-3 1.94E-3 1.96E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.25E-3 8.00E-3 8.07E-3 8.11E-3 8.12E-3 8.12E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.90E-2 8.35E-2 8.80E-2 9.08E-2 9.08E-2 9.08E-2 9.08E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.70E-2 9.15E-2 9.70E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.76D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.428000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 1.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F T 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.572000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -21826,12 +36335,15 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.428 + mPW91 Exchange Functional 0.572 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -21843,7 +36355,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21858,7 +36370,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -21867,18 +36379,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.42800000 Hartree-Fock Exchange - 1.00000000 MPW1K (BJ Lynch, PL Fast, M Harris, DG Truhlar, J.Phys.Chem. A 104, 4811 (2000) doi:10.1021/jp000497z) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -21887,169 +36393,417 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 7.8 + Time prior to 1st pass: 7.8 - Time after variat. SCF: 38.4 - Time prior to 1st pass: 38.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9129291961 -1.29D+02 2.06D-03 2.24D-02 38.5 - d= 0,ls=0.0,diis 2 -128.9131452673 -2.16D-04 5.84D-04 1.63D-04 38.6 - d= 0,ls=0.0,diis 3 -128.9131497572 -4.49D-06 2.62D-04 1.12D-04 38.7 - d= 0,ls=0.0,diis 4 -128.9131576542 -7.90D-06 5.79D-06 1.44D-08 38.8 - d= 0,ls=0.0,diis 5 -128.9131576553 -1.13D-09 2.50D-07 1.26D-10 38.9 + d= 0,ls=0.0,diis 1 -128.9129291960 -1.29D+02 1.03D-03 5.59D-03 7.8 + 1.03D-03 5.59D-03 + d= 0,ls=0.0,diis 2 -128.9131452671 -2.16D-04 2.92D-04 4.07D-05 7.8 + 2.92D-04 4.07D-05 + d= 0,ls=0.0,diis 3 -128.9131497571 -4.49D-06 1.31D-04 2.81D-05 7.9 + 1.31D-04 2.81D-05 + d= 0,ls=0.0,diis 4 -128.9131576541 -7.90D-06 2.90D-06 3.60D-09 7.9 + 2.90D-06 3.60D-09 + d= 0,ls=0.0,diis 5 -128.9131576552 -1.13D-09 1.25D-07 3.15D-11 7.9 + 1.25D-07 3.15D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.913157655341 - One electron energy = -182.517971615859 - Coulomb energy = 66.070670808579 - Exchange-Corr. energy = -12.465856848061 + Total DFT energy = -128.913157655181 + One electron energy = -182.517971615867 + Coulomb energy = 66.070670808778 + Exchange-Corr. energy = -12.465856848092 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999391174 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.147421D+01 - MO Center= 7.0D-18, -2.0D-17, -4.2D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.147421D+01 + MO Center= -1.4D-18, -3.6D-18, -5.8D-20, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999669 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.603399D+00 - MO Center= 6.2D-17, 6.8D-17, 1.2D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.603399D+00 + MO Center= -1.8D-17, -3.1D-18, -1.1D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.572850 1 Ne s 3 0.507333 1 Ne s 1 -0.258319 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-6.588272D-01 - MO Center= -6.9D-17, 1.4D-17, -1.4D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-6.588272D-01 + MO Center= 2.1D-17, 2.1D-17, -3.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.780264 1 Ne px 7 0.316840 1 Ne px - 6 0.166440 1 Ne pz - - Vector 4 Occ=2.000000D+00 E=-6.588272D-01 - MO Center= -2.5D-17, -1.2D-17, -1.6D-17, r^2= 3.5D-01 + 6 0.763995 1 Ne pz 9 0.310233 1 Ne pz + 5 0.205984 1 Ne py 4 -0.155799 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-6.588272D-01 + MO Center= -8.4D-17, -9.7D-18, 7.8D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.683902 1 Ne py 6 -0.385094 1 Ne pz - 8 0.277710 1 Ne py 4 0.185395 1 Ne px - 9 -0.156374 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-6.588272D-01 - MO Center= -1.5D-17, 2.0D-17, 6.5D-17, r^2= 3.5D-01 + 5 0.718944 1 Ne py 8 0.291939 1 Ne py + 4 -0.267905 1 Ne px 6 -0.248471 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-6.588272D-01 + MO Center= 6.8D-17, 8.2D-17, -1.0D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.688761 1 Ne pz 5 0.410844 1 Ne py - 9 0.279683 1 Ne pz 8 0.166830 1 Ne py - + 4 0.744543 1 Ne px 5 0.301797 1 Ne py + 7 0.302335 1 Ne px + Vector 6 Occ=0.000000D+00 E= 9.006624D-01 - MO Center= -2.2D-16, -7.6D-16, -1.6D-16, r^2= 1.1D+00 + MO Center= -4.8D-17, 4.8D-17, -1.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.011946 1 Ne py 5 -0.737782 1 Ne py - 7 0.310835 1 Ne px 4 -0.226621 1 Ne px - 9 0.196961 1 Ne pz - + 7 0.860714 1 Ne px 4 -0.627523 1 Ne px + 8 -0.592467 1 Ne py 5 0.431951 1 Ne py + 9 0.260003 1 Ne pz 6 -0.189561 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 9.006624D-01 - MO Center= 5.5D-16, -2.8D-16, 1.3D-16, r^2= 1.1D+00 + MO Center= -4.2D-18, 2.2D-16, 5.2D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.985621 1 Ne px 4 -0.718589 1 Ne px - 8 -0.352019 1 Ne py 5 0.256647 1 Ne py - 9 0.253142 1 Ne pz 6 -0.184558 1 Ne pz - + 9 0.987919 1 Ne pz 6 -0.720264 1 Ne pz + 8 0.428311 1 Ne py 5 -0.312269 1 Ne py + Vector 8 Occ=0.000000D+00 E= 9.006624D-01 - MO Center= 2.4D-17, 2.1D-18, -8.2D-17, r^2= 1.1D+00 + MO Center= -2.6D-16, -2.5D-16, 1.3D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.027897 1 Ne pz 6 -0.749411 1 Ne pz - 7 -0.302291 1 Ne px 4 0.220392 1 Ne px - + 8 0.790557 1 Ne py 7 0.646997 1 Ne px + 5 -0.576373 1 Ne py 4 -0.471708 1 Ne px + 9 -0.340385 1 Ne pz 6 0.248165 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.161185D+00 - MO Center= -5.1D-16, 9.0D-16, -1.7D-17, r^2= 9.3D-01 + MO Center= 2.7D-16, -9.9D-17, -5.1D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.641399 1 Ne s 2 -1.473660 1 Ne s 10 -0.555669 1 Ne dxx 13 -0.555669 1 Ne dyy 15 -0.555669 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.759516D+00 - MO Center= -1.4D-16, 1.0D-16, 3.1D-17, r^2= 4.1D-01 + MO Center= 1.7D-16, -1.8D-17, 4.3D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.685585 1 Ne dxy 10 0.207634 1 Ne dxx - 12 0.161330 1 Ne dxz - + 11 1.126010 1 Ne dxy 14 0.846430 1 Ne dyz + 12 -0.598456 1 Ne dxz 10 0.413481 1 Ne dxx + 13 -0.396878 1 Ne dyy + Vector 11 Occ=0.000000D+00 E= 2.759516D+00 - MO Center= -2.7D-16, -1.2D-17, 1.7D-16, r^2= 4.1D-01 + MO Center= -1.1D-16, -1.0D-16, -6.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.833389 1 Ne dxx 14 0.700554 1 Ne dyz - 12 -0.589737 1 Ne dxz 15 -0.438261 1 Ne dzz - 13 -0.395128 1 Ne dyy 11 -0.275618 1 Ne dxy - + 13 0.811435 1 Ne dyy 10 -0.687055 1 Ne dxx + 12 -0.576762 1 Ne dxz 11 0.497806 1 Ne dxy + 14 0.357285 1 Ne dyz + Vector 12 Occ=0.000000D+00 E= 2.759516D+00 - MO Center= 2.4D-18, 2.6D-18, 2.6D-17, r^2= 4.1D-01 + MO Center= 1.2D-18, 8.2D-17, 2.1D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.571707 1 Ne dxz 10 0.355811 1 Ne dxx - 15 -0.307476 1 Ne dzz 11 -0.278489 1 Ne dxy - + 14 1.441116 1 Ne dyz 12 0.748754 1 Ne dxz + 11 -0.575283 1 Ne dxy + Vector 13 Occ=0.000000D+00 E= 2.759516D+00 - MO Center= -6.7D-17, 7.4D-17, 8.4D-17, r^2= 4.1D-01 + MO Center= -1.3D-17, -2.1D-17, 3.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.446915 1 Ne dyz 15 0.498300 1 Ne dzz - 12 0.388550 1 Ne dxz 10 -0.299448 1 Ne dxx - 13 -0.198852 1 Ne dyy - + 15 0.987824 1 Ne dzz 10 -0.568685 1 Ne dxx + 13 -0.419139 1 Ne dyy 12 -0.221526 1 Ne dxz + Vector 14 Occ=0.000000D+00 E= 2.759516D+00 - MO Center= -3.1D-17, 1.8D-16, -7.8D-17, r^2= 4.1D-01 + MO Center= -1.3D-18, 2.4D-17, 5.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.889146 1 Ne dyy 15 -0.674480 1 Ne dzz - 14 0.637993 1 Ne dyz 10 -0.214666 1 Ne dxx - + 12 1.303645 1 Ne dxz 11 1.073390 1 Ne dxy + 14 -0.281227 1 Ne dyz 10 -0.151909 1 Ne dxx + Vector 15 Occ=0.000000D+00 E= 4.985735D+00 - MO Center= -2.5D-17, -8.2D-18, 1.2D-17, r^2= 5.5D-01 + MO Center= -1.3D-17, -9.7D-19, 4.0D-19, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.634627 1 Ne s 10 -1.412715 1 Ne dxx 13 -1.412715 1 Ne dyy 15 -1.412715 1 Ne dzz 1 -0.439365 1 Ne s 2 0.403692 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.147421D+01 + MO Center= 2.2D-18, -4.5D-18, -2.3D-18, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999669 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.603399D+00 + MO Center= 2.8D-17, 5.1D-17, -3.6D-18, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.572850 1 Ne s 3 0.507333 1 Ne s + 1 -0.258319 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-6.588272D-01 + MO Center= 2.5D-17, -7.9D-17, 5.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.634227 1 Ne px 6 0.379687 1 Ne pz + 5 -0.322467 1 Ne py 7 0.257539 1 Ne px + 9 0.154178 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-6.588272D-01 + MO Center= -5.6D-18, -2.0D-17, -6.1D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.671256 1 Ne pz 5 0.400690 1 Ne py + 9 0.272575 1 Ne pz 4 -0.198127 1 Ne px + 8 0.162707 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-6.588272D-01 + MO Center= -1.5D-17, -6.2D-17, 3.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.621171 1 Ne py 4 0.457048 1 Ne px + 8 0.252237 1 Ne py 6 -0.235891 1 Ne pz + 7 0.185592 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 9.006624D-01 + MO Center= 1.1D-17, -3.1D-17, -1.9D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.046408 1 Ne py 5 -0.762907 1 Ne py + 9 0.208184 1 Ne pz 6 -0.151781 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 9.006624D-01 + MO Center= 4.6D-18, 8.7D-17, 2.2D-19, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.046063 1 Ne px 4 -0.762655 1 Ne px + 8 -0.181145 1 Ne py 9 0.179964 1 Ne pz + + Vector 8 Occ=0.000000D+00 E= 9.006624D-01 + MO Center= -7.0D-17, -8.5D-18, 4.3D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.041019 1 Ne pz 6 -0.758978 1 Ne pz + 7 -0.209911 1 Ne px 8 -0.177947 1 Ne py + 4 0.153040 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.161185D+00 + MO Center= 1.5D-16, 8.7D-17, -2.6D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.641399 1 Ne s 2 -1.473660 1 Ne s + 10 -0.555669 1 Ne dxx 13 -0.555669 1 Ne dyy + 15 -0.555669 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.759516D+00 + MO Center= -2.8D-16, -1.1D-16, 1.0D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.991087 1 Ne dxy 12 -0.840695 1 Ne dxz + 10 0.567200 1 Ne dxx 13 -0.526691 1 Ne dyy + 14 -0.330845 1 Ne dyz + + Vector 11 Occ=0.000000D+00 E= 2.759516D+00 + MO Center= -4.0D-17, -2.7D-17, -1.7D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.922741 1 Ne dzz 10 -0.500198 1 Ne dxx + 14 0.501564 1 Ne dyz 11 0.427585 1 Ne dxy + 13 -0.422543 1 Ne dyy + + Vector 12 Occ=0.000000D+00 E= 2.759516D+00 + MO Center= -8.0D-17, -1.8D-17, -1.3D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.386636 1 Ne dxz 14 -0.541524 1 Ne dyz + 13 -0.476806 1 Ne dyy 10 0.396731 1 Ne dxx + + Vector 13 Occ=0.000000D+00 E= 2.759516D+00 + MO Center= -5.3D-17, -1.0D-16, 1.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.255848 1 Ne dxy 13 0.561797 1 Ne dyy + 14 -0.478225 1 Ne dyz 10 -0.416138 1 Ne dxx + 12 0.417298 1 Ne dxz + + Vector 14 Occ=0.000000D+00 E= 2.759516D+00 + MO Center= -3.0D-18, -4.4D-18, 1.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.455001 1 Ne dyz 11 0.506035 1 Ne dxy + 12 0.437166 1 Ne dxz 15 -0.345369 1 Ne dzz + 10 0.312281 1 Ne dxx + + Vector 15 Occ=0.000000D+00 E= 4.985735D+00 + MO Center= -1.1D-18, -2.5D-18, 1.2D-18, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.634627 1 Ne s 10 -1.412715 1 Ne dxx + 13 -1.412715 1 Ne dyy 15 -1.412715 1 Ne dzz + 1 -0.439365 1 Ne s 2 0.403692 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.6s wall: 0.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 7 8 6 9 10 + overlap 1.000 1.000 0.963 0.763 0.786 0.909 0.822 0.733 1.000 0.743 + alpha 11 12 13 14 15 + beta 12 14 11 13 15 + overlap 0.771 0.678 0.915 0.740 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.17E-4 2.19E-4 2.21E-4 4.42E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.89E-2 1.89E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 6.00E-2 6.40E-2 6.60E-2 6.60E-2 6.60E-2 6.60E-2 1.32E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 9.00E-3 1.00E-2 1.10E-2 9.67E-3 9.87E-3 1.03E-2 2.07E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.00E-2 1.32E-2 1.60E-2 1.21E-2 1.26E-2 1.35E-2 2.69E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 4.00E-3 6.00E-3 8.00E-3 5.95E-3 6.20E-3 6.45E-3 1.29E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.60E-2 1.70E-2 1.90E-2 1.70E-2 1.77E-2 1.85E-2 3.69E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 5.18E-4 5.19E-4 5.21E-4 4.74E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.74E-5 3.93E-5 7.87E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.87E-4 8.88E-4 8.88E-4 8.88E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 3.14E-3 3.15E-3 3.15E-3 6.29E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 6.10E-2 6.50E-2 6.70E-2 6.66E-2 6.66E-2 6.66E-2 1.33E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.00E-3 1.00E-3 1.88E-3 1.94E-3 1.96E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 6.00E-3 8.00E-3 8.08E-3 8.12E-3 8.13E-3 8.13E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.10E-2 9.52E-2 9.80E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 +dft:total 1 1 1 9.70E-2 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.76D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.310000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.690000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F T 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -22067,12 +36821,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + MPW1B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.310 + mPW91 Exchange Functional 0.690 + B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -22084,7 +36840,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -22099,7 +36855,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -22108,18 +36864,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.31000000 Hartree-Fock Exchange - 1.00000000 MPW1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -22128,165 +36878,413 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 7.9 + Time prior to 1st pass: 7.9 - Time after variat. SCF: 39.0 - Time prior to 1st pass: 39.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9278374144 -1.29D+02 3.56D-03 2.94D-02 39.1 - d= 0,ls=0.0,diis 2 -128.9281911999 -3.54D-04 1.04D-03 4.90D-04 39.2 - d= 0,ls=0.0,diis 3 -128.9281981155 -6.92D-06 4.99D-04 4.02D-04 39.3 - d= 0,ls=0.0,diis 4 -128.9282266244 -2.85D-05 4.01D-06 4.51D-09 39.4 - d= 0,ls=0.0,diis 5 -128.9282266249 -4.36D-10 3.12D-07 1.73D-10 39.5 + d= 0,ls=0.0,diis 1 -128.9278374134 -1.29D+02 1.78D-03 7.36D-03 7.9 + 1.78D-03 7.36D-03 + d= 0,ls=0.0,diis 2 -128.9281911989 -3.54D-04 5.19D-04 1.22D-04 7.9 + 5.19D-04 1.22D-04 + d= 0,ls=0.0,diis 3 -128.9281981146 -6.92D-06 2.50D-04 1.00D-04 8.0 + 2.50D-04 1.00D-04 + d= 0,ls=0.0,diis 4 -128.9282266234 -2.85D-05 2.00D-06 1.13D-09 8.0 + 2.00D-06 1.13D-09 + d= 0,ls=0.0,diis 5 -128.9282266239 -4.36D-10 1.56D-07 4.32D-11 8.0 + 1.56D-07 4.32D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.928226624866 - One electron energy = -182.499010062972 - Coulomb energy = 66.048672753777 - Exchange-Corr. energy = -12.477889315671 + Total DFT energy = -128.928226623865 + One electron energy = -182.499010073463 + Coulomb energy = 66.048672765958 + Exchange-Corr. energy = -12.477889316360 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999389311 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.120619D+01 - MO Center= 3.1D-18, -4.6D-18, 2.3D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.120619D+01 + MO Center= 5.0D-19, -9.4D-19, 2.7D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999631 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.513395D+00 - MO Center= -7.8D-18, 6.6D-17, -2.1D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.513395D+00 + MO Center= -1.8D-17, -4.4D-17, -7.1D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.571173 1 Ne s 3 0.514892 1 Ne s 1 -0.258774 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-6.035904D-01 - MO Center= 8.2D-17, 3.3D-17, 1.3D-16, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-6.035904D-01 + MO Center= 8.1D-17, -3.8D-18, 2.9D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.697589 1 Ne pz 4 0.403582 1 Ne px - 9 0.283820 1 Ne pz 7 0.164201 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-6.035904D-01 - MO Center= -1.2D-16, -1.2D-16, 3.2D-17, r^2= 3.5D-01 + 4 0.677267 1 Ne px 6 0.436177 1 Ne pz + 7 0.275552 1 Ne px 9 0.177462 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-6.035904D-01 + MO Center= -3.1D-17, 5.2D-17, 4.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.728991 1 Ne py 4 0.305398 1 Ne px - 8 0.296596 1 Ne py 6 -0.158481 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-6.035904D-01 - MO Center= -1.2D-17, -1.4D-17, -1.5D-17, r^2= 3.5D-01 + 6 0.559113 1 Ne pz 5 0.471078 1 Ne py + 4 -0.339544 1 Ne px 9 0.227480 1 Ne pz + 8 0.191662 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-6.035904D-01 + MO Center= -2.5D-17, -3.8D-18, 1.0D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.627428 1 Ne px 6 -0.371572 1 Ne pz - 5 -0.343628 1 Ne py 7 0.255274 1 Ne px - 9 -0.151177 1 Ne pz - + 5 0.653472 1 Ne py 6 -0.383346 1 Ne pz + 4 0.275376 1 Ne px 8 0.265871 1 Ne py + 9 -0.155968 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 8.650289D-01 - MO Center= -1.1D-16, 6.1D-16, 6.7D-17, r^2= 1.1D+00 + MO Center= -1.5D-16, 2.5D-16, 7.8D-18, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.049909 1 Ne py 5 -0.765925 1 Ne py - 7 -0.211727 1 Ne px 4 0.154458 1 Ne px - + 8 0.967793 1 Ne py 5 -0.706020 1 Ne py + 7 -0.471540 1 Ne px 4 0.343996 1 Ne px + Vector 7 Occ=0.000000D+00 E= 8.650289D-01 - MO Center= -2.7D-16, -6.5D-17, -9.3D-17, r^2= 1.1D+00 + MO Center= 1.3D-16, 5.6D-17, 8.2D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.049760 1 Ne px 4 -0.765817 1 Ne px - 8 0.197687 1 Ne py - + 7 0.736758 1 Ne px 9 0.693558 1 Ne pz + 4 -0.537477 1 Ne px 6 -0.505962 1 Ne pz + 8 0.367818 1 Ne py 5 -0.268329 1 Ne py + Vector 8 Occ=0.000000D+00 E= 8.650289D-01 - MO Center= 1.0D-16, 5.0D-17, -6.1D-16, r^2= 1.1D+00 + MO Center= 2.2D-16, 1.3D-17, -2.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.062586 1 Ne pz 6 -0.775173 1 Ne pz - + 9 0.823377 1 Ne pz 7 -0.627664 1 Ne px + 6 -0.600667 1 Ne pz 4 0.457891 1 Ne px + 8 -0.295318 1 Ne py 5 0.215439 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.129865D+00 - MO Center= 2.6D-16, -6.3D-16, 4.9D-16, r^2= 9.3D-01 + MO Center= -2.2D-16, -3.4D-16, 2.7D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.633566 1 Ne s 2 -1.475597 1 Ne s 10 -0.551894 1 Ne dxx 13 -0.551894 1 Ne dyy 15 -0.551894 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.716342D+00 - MO Center= -6.6D-17, 3.1D-17, 4.8D-17, r^2= 4.1D-01 + MO Center= -3.0D-17, -8.2D-17, 1.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.946025 1 Ne dzz 10 -0.703160 1 Ne dxx - 13 -0.242865 1 Ne dyy 14 0.236038 1 Ne dyz - 11 0.184431 1 Ne dxy - + 14 1.100050 1 Ne dyz 11 0.948967 1 Ne dxy + 12 -0.871694 1 Ne dxz 13 -0.203018 1 Ne dyy + Vector 11 Occ=0.000000D+00 E= 2.716342D+00 - MO Center= -8.8D-18, -1.3D-16, 1.3D-17, r^2= 4.1D-01 + MO Center= -1.0D-17, 1.2D-17, 6.2D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.012893 1 Ne dxy 13 0.791581 1 Ne dyy - 10 -0.496258 1 Ne dxx 15 -0.295323 1 Ne dzz - 14 0.170569 1 Ne dyz 12 0.157411 1 Ne dxz - + 13 -0.769189 1 Ne dyy 10 0.760456 1 Ne dxx + 11 -0.533674 1 Ne dxy 12 -0.471280 1 Ne dxz + 14 -0.391213 1 Ne dyz + Vector 12 Occ=0.000000D+00 E= 2.716342D+00 - MO Center= -1.2D-17, 8.2D-17, -2.1D-18, r^2= 4.1D-01 + MO Center= 1.1D-16, 1.0D-16, -6.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.301583 1 Ne dxy 13 -0.555504 1 Ne dyy - 10 0.506246 1 Ne dxx 14 0.367547 1 Ne dyz - 12 0.190261 1 Ne dxz - + 12 1.317671 1 Ne dxz 14 0.891583 1 Ne dyz + 13 -0.392380 1 Ne dyy 10 0.211496 1 Ne dxx + 15 0.180884 1 Ne dzz + Vector 13 Occ=0.000000D+00 E= 2.716342D+00 - MO Center= 4.1D-17, -3.4D-17, 2.2D-16, r^2= 4.1D-01 + MO Center= -5.1D-17, -1.0D-16, -8.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.710413 1 Ne dxz 11 -0.250290 1 Ne dxy - + 11 1.062908 1 Ne dxy 15 -0.625293 1 Ne dzz + 14 -0.536638 1 Ne dyz 10 0.511893 1 Ne dxx + 12 0.500475 1 Ne dxz + Vector 14 Occ=0.000000D+00 E= 2.716342D+00 - MO Center= 2.4D-17, 4.8D-17, -1.0D-16, r^2= 4.1D-01 + MO Center= 4.6D-17, -2.7D-18, -1.9D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.665740 1 Ne dyz 11 -0.428102 1 Ne dxy - + 11 0.823942 1 Ne dxy 15 0.756447 1 Ne dzz + 14 -0.744272 1 Ne dyz 13 -0.447561 1 Ne dyy + 10 -0.308885 1 Ne dxx 12 0.176956 1 Ne dxz + Vector 15 Occ=0.000000D+00 E= 4.908381D+00 - MO Center= 1.3D-17, -2.5D-17, 2.8D-17, r^2= 5.6D-01 + MO Center= -1.7D-17, -2.2D-19, -9.7D-18, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.640995 1 Ne s 10 -1.414206 1 Ne dxx 13 -1.414206 1 Ne dyy 15 -1.414206 1 Ne dzz 1 -0.439172 1 Ne s 2 0.398966 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.120619D+01 + MO Center= 5.0D-18, -7.3D-19, 2.3D-20, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999631 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.513395D+00 + MO Center= -8.0D-17, 5.9D-18, 1.7D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.571173 1 Ne s 3 0.514892 1 Ne s + 1 -0.258774 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-6.035904D-01 + MO Center= -2.9D-17, 2.1D-17, -1.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.787467 1 Ne py 8 0.320388 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-6.035904D-01 + MO Center= 7.3D-17, 4.6D-17, 3.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.788899 1 Ne pz 9 0.320970 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-6.035904D-01 + MO Center= 7.9D-17, 5.8D-18, -5.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.787387 1 Ne px 7 0.320355 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 8.650289D-01 + MO Center= -2.8D-17, -4.5D-17, -7.7D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.934249 1 Ne py 5 -0.681549 1 Ne py + 7 0.523203 1 Ne px 4 -0.381685 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 8.650289D-01 + MO Center= -2.8D-16, 1.6D-16, 9.5D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.884375 1 Ne px 4 -0.645166 1 Ne px + 8 -0.532043 1 Ne py 5 0.388134 1 Ne py + 9 -0.306491 1 Ne pz 6 0.223590 1 Ne pz + + Vector 8 Occ=0.000000D+00 E= 8.650289D-01 + MO Center= -6.9D-18, -1.4D-17, 1.7D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.025975 1 Ne pz 6 -0.748465 1 Ne pz + 7 0.321349 1 Ne px 4 -0.234429 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.129865D+00 + MO Center= 1.5D-16, -1.6D-18, -3.3D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.633566 1 Ne s 2 -1.475597 1 Ne s + 10 -0.551894 1 Ne dxx 13 -0.551894 1 Ne dyy + 15 -0.551894 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.716342D+00 + MO Center= 3.5D-16, 1.2D-16, 6.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.580994 1 Ne dxz 14 0.549029 1 Ne dyz + 10 -0.249207 1 Ne dxx 13 0.159991 1 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.716342D+00 + MO Center= 2.9D-17, -1.9D-18, 2.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.434378 1 Ne dxy 14 0.799986 1 Ne dyz + 12 -0.322703 1 Ne dxz 15 -0.256462 1 Ne dzz + + Vector 12 Occ=0.000000D+00 E= 2.716342D+00 + MO Center= -2.4D-17, -1.2D-17, -8.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.948504 1 Ne dzz 11 0.512611 1 Ne dxy + 10 -0.496698 1 Ne dxx 13 -0.451807 1 Ne dyy + 12 -0.173323 1 Ne dxz + + Vector 13 Occ=0.000000D+00 E= 2.716342D+00 + MO Center= -8.9D-17, -2.5D-17, -4.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.896672 1 Ne dyz 10 -0.638781 1 Ne dxx + 11 -0.619710 1 Ne dxy 12 -0.600394 1 Ne dxz + 13 0.557793 1 Ne dyy + + Vector 14 Occ=0.000000D+00 E= 2.716342D+00 + MO Center= 1.2D-16, 2.8D-17, -2.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.117307 1 Ne dyz 13 -0.661902 1 Ne dyy + 11 -0.536698 1 Ne dxy 10 0.520311 1 Ne dxx + + Vector 15 Occ=0.000000D+00 E= 4.908381D+00 + MO Center= -8.4D-18, -3.2D-18, -2.0D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.640995 1 Ne s 10 -1.414206 1 Ne dxx + 13 -1.414206 1 Ne dyy 15 -1.414206 1 Ne dzz + 1 -0.439172 1 Ne s 2 0.398966 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.6s wall: 0.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 5 3 7 8 6 9 11 + overlap 1.000 1.000 0.741 0.606 0.786 0.801 0.800 0.601 1.000 0.821 + alpha 11 12 13 14 15 + beta 14 10 13 12 15 + overlap 0.566 0.789 0.690 0.866 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.15E-4 2.15E-4 2.16E-4 4.31E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.88E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.60E-2 7.92E-2 8.20E-2 8.36E-2 8.36E-2 8.36E-2 1.67E-2 0.0 0.0 0.0 +dft:xcrho 30 42 55 1.80E-2 2.07E-2 2.30E-2 2.21E-2 2.25E-2 2.31E-2 4.20E-4 0.0 0.0 0.0 +dft:tabcd 30 42 55 1.20E-2 1.45E-2 1.60E-2 1.46E-2 1.50E-2 1.56E-2 2.84E-4 0.0 0.0 0.0 +dft:ebf 30 42 55 3.00E-3 6.00E-3 9.00E-3 6.00E-3 6.17E-3 6.54E-3 1.19E-4 0.0 0.0 0.0 +dft:excf 30 42 55 1.40E-2 1.97E-2 2.50E-2 1.84E-2 1.92E-2 2.04E-2 3.71E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.13E-4 5.15E-4 5.17E-4 4.70E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.65E-5 3.77E-5 3.93E-5 7.87E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.75E-3 2.00E-3 9.02E-4 9.02E-4 9.03E-4 9.03E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.50E-3 5.00E-3 3.16E-3 3.16E-3 3.16E-3 6.33E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.60E-2 7.92E-2 8.20E-2 8.41E-2 8.41E-2 8.41E-2 1.68E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.75E-3 2.00E-3 1.88E-3 1.93E-3 1.96E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 7.50E-3 8.00E-3 7.97E-3 8.01E-3 8.02E-3 8.02E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.440000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.560000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F T 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -22304,12 +37302,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + MPWB1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.440 + mPW91 Exchange Functional 0.560 + B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -22321,7 +37321,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -22336,7 +37336,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -22345,18 +37345,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.44000000 Hartree-Fock Exchange - 1.00000000 MPWB1K (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -22365,172 +37359,414 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 8.0 + Time prior to 1st pass: 8.0 - Time after variat. SCF: 39.5 - Time prior to 1st pass: 39.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9216812788 -1.29D+02 2.36D-03 1.77D-02 39.6 - d= 0,ls=0.0,diis 2 -128.9218884890 -2.07D-04 2.97D-04 3.87D-05 39.7 - d= 0,ls=0.0,diis 3 -128.9218896407 -1.15D-06 1.30D-04 2.67D-05 39.8 - d= 0,ls=0.0,diis 4 -128.9218915011 -1.86D-06 5.63D-06 1.04D-08 39.9 - d= 0,ls=0.0,diis 5 -128.9218915023 -1.19D-09 3.39D-07 2.20D-10 40.0 + d= 0,ls=0.0,diis 1 -128.9216812778 -1.29D+02 1.18D-03 4.41D-03 8.1 + 1.18D-03 4.41D-03 + d= 0,ls=0.0,diis 2 -128.9218884880 -2.07D-04 1.49D-04 9.68D-06 8.1 + 1.49D-04 9.68D-06 + d= 0,ls=0.0,diis 3 -128.9218896397 -1.15D-06 6.48D-05 6.67D-06 8.1 + 6.48D-05 6.67D-06 + d= 0,ls=0.0,diis 4 -128.9218915001 -1.86D-06 2.81D-06 2.60D-09 8.1 + 2.81D-06 2.60D-09 + d= 0,ls=0.0,diis 5 -128.9218915013 -1.19D-09 1.69D-07 5.50D-11 8.1 + 1.69D-07 5.50D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.921891502285 - One electron energy = -182.536552561552 - Coulomb energy = 66.092538560963 - Exchange-Corr. energy = -12.477877501696 + Total DFT energy = -128.921891501304 + One electron energy = -182.536552571985 + Coulomb energy = 66.092538573088 + Exchange-Corr. energy = -12.477877502408 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999392681 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.149809D+01 - MO Center= -1.2D-18, 2.9D-18, -2.4D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.149809D+01 + MO Center= -6.4D-18, -6.7D-18, 1.3D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999791 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.597920D+00 - MO Center= -1.1D-17, -4.1D-17, 2.8D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.597920D+00 + MO Center= 1.1D-16, -1.1D-17, 1.2D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.573074 1 Ne s 3 0.509576 1 Ne s 1 -0.258435 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-6.566790D-01 - MO Center= -1.5D-17, 9.8D-17, -6.1D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-6.566790D-01 + MO Center= 4.0D-18, -1.6D-17, 3.3D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.571798 1 Ne px 5 -0.497841 1 Ne py - 6 0.275816 1 Ne pz 7 0.231812 1 Ne px - 8 -0.201829 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-6.566790D-01 - MO Center= 3.2D-17, -2.6D-18, -5.3D-17, r^2= 3.5D-01 + 5 0.580255 1 Ne py 6 -0.407848 1 Ne pz + 4 0.384495 1 Ne px 8 0.235241 1 Ne py + 9 -0.165346 1 Ne pz 7 0.155878 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-6.566790D-01 + MO Center= 1.1D-17, -1.4D-17, -2.0D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.552944 1 Ne pz 4 0.514158 1 Ne px - 5 0.284195 1 Ne py 9 -0.224169 1 Ne pz - 7 0.208445 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-6.566790D-01 - MO Center= -7.3D-17, 4.4D-17, -3.4D-17, r^2= 3.5D-01 + 6 0.588568 1 Ne pz 5 0.525396 1 Ne py + 9 0.238611 1 Ne pz 8 0.213001 1 Ne py + 4 -0.168580 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-6.566790D-01 + MO Center= -1.4D-16, 2.8D-17, -5.6D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.567679 1 Ne py 6 0.518701 1 Ne pz - 4 0.244051 1 Ne px 8 0.230143 1 Ne py - 9 0.210287 1 Ne pz - + 4 0.688925 1 Ne px 6 0.371646 1 Ne pz + 7 0.279297 1 Ne px 5 -0.195281 1 Ne py + 9 0.150669 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 9.005367D-01 - MO Center= 1.5D-16, -1.4D-16, -2.9D-16, r^2= 1.1D+00 + MO Center= 1.5D-17, 9.0D-16, 2.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.894112 1 Ne pz 6 -0.651542 1 Ne pz - 7 -0.484998 1 Ne px 4 0.353420 1 Ne px - 8 0.353633 1 Ne py 5 -0.257694 1 Ne py - + 8 1.044713 1 Ne py 5 -0.761286 1 Ne py + 9 0.260797 1 Ne pz 6 -0.190043 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 9.005367D-01 - MO Center= 7.5D-16, -8.0D-17, 3.8D-16, r^2= 1.1D+00 + MO Center= 4.5D-17, -1.6D-16, 8.8D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.942384 1 Ne px 4 -0.686718 1 Ne px - 9 0.520632 1 Ne pz 6 -0.379386 1 Ne pz - + 9 1.044397 1 Ne pz 6 -0.761056 1 Ne pz + 8 -0.261153 1 Ne py 5 0.190303 1 Ne py + Vector 8 Occ=0.000000D+00 E= 9.005367D-01 - MO Center= 9.1D-18, 1.3D-16, -4.7D-17, r^2= 1.1D+00 + MO Center= 8.2D-16, -8.2D-18, -2.8D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.016901 1 Ne py 5 -0.741019 1 Ne py - 9 -0.298701 1 Ne pz 6 0.217664 1 Ne pz - 7 0.190801 1 Ne px - + 7 1.076425 1 Ne px 4 -0.784394 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.163432D+00 - MO Center= -9.0D-16, -4.2D-17, -1.2D-16, r^2= 9.3D-01 + MO Center= -8.6D-16, -5.5D-16, -1.1D-15, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.642615 1 Ne s 2 -1.473507 1 Ne s 10 -0.556339 1 Ne dxx 13 -0.556339 1 Ne dyy 15 -0.556339 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.766498D+00 - MO Center= -8.0D-17, 5.0D-17, 2.7D-17, r^2= 4.1D-01 + MO Center= 1.2D-16, 9.9D-17, 1.8D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.237082 1 Ne dxz 13 0.547926 1 Ne dyy - 10 -0.522956 1 Ne dxx 11 -0.472110 1 Ne dxy - 14 0.313177 1 Ne dyz - + 14 1.342598 1 Ne dyz 11 0.913191 1 Ne dxy + 12 -0.414822 1 Ne dxz 10 -0.225617 1 Ne dxx + 13 0.211203 1 Ne dyy + Vector 11 Occ=0.000000D+00 E= 2.766498D+00 - MO Center= -7.8D-17, 1.6D-16, 2.5D-16, r^2= 4.1D-01 + MO Center= -7.9D-18, -1.8D-16, 3.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.254861 1 Ne dyz 12 -0.707558 1 Ne dxz - 10 -0.491594 1 Ne dxx 15 0.465794 1 Ne dzz - + 13 0.917276 1 Ne dyy 10 -0.720208 1 Ne dxx + 14 -0.429151 1 Ne dyz 15 -0.197068 1 Ne dzz + Vector 12 Occ=0.000000D+00 E= 2.766498D+00 - MO Center= -2.8D-17, 3.8D-16, 1.3D-16, r^2= 4.1D-01 + MO Center= -1.5D-16, -5.4D-17, 1.2D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.531480 1 Ne dxy 12 0.645556 1 Ne dxz - 14 0.428169 1 Ne dyz - + 12 1.616198 1 Ne dxz 14 0.585580 1 Ne dyz + 11 -0.172682 1 Ne dxy + Vector 13 Occ=0.000000D+00 E= 2.766498D+00 - MO Center= 1.5D-18, 2.5D-17, -2.4D-17, r^2= 4.1D-01 + MO Center= -5.4D-17, 6.4D-17, 7.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.857300 1 Ne dzz 14 0.807344 1 Ne dyz - 10 0.445383 1 Ne dxx 13 0.411917 1 Ne dyy - 12 -0.309519 1 Ne dxz 11 -0.215372 1 Ne dxy - + 11 1.443262 1 Ne dxy 14 -0.790709 1 Ne dyz + 12 0.438063 1 Ne dxz 15 -0.158954 1 Ne dzz + 10 0.157059 1 Ne dxx + Vector 14 Occ=0.000000D+00 E= 2.766498D+00 - MO Center= 1.6D-16, 1.6D-16, -6.7D-17, r^2= 4.1D-01 + MO Center= 2.4D-17, -7.8D-17, 1.7D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.724638 1 Ne dyy 14 -0.701506 1 Ne dyz - 12 -0.675606 1 Ne dxz 11 0.615791 1 Ne dxy - 10 -0.517999 1 Ne dxx 15 -0.206639 1 Ne dzz - + 15 0.966421 1 Ne dzz 10 -0.636295 1 Ne dxx + 13 -0.330126 1 Ne dyy 14 -0.212450 1 Ne dyz + 11 0.189492 1 Ne dxy 12 0.152683 1 Ne dxz + Vector 15 Occ=0.000000D+00 E= 4.982384D+00 - MO Center= -3.5D-17, -2.1D-19, 2.9D-17, r^2= 5.5D-01 + MO Center= 2.3D-18, -1.9D-17, -1.5D-17, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.632974 1 Ne s 10 -1.412456 1 Ne dxx 13 -1.412456 1 Ne dyy 15 -1.412456 1 Ne dzz 1 -0.439019 1 Ne s 2 0.403939 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.149809D+01 + MO Center= -7.6D-18, 1.2D-18, -5.0D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999791 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.597920D+00 + MO Center= 3.3D-17, -3.7D-17, -4.5D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.573074 1 Ne s 3 0.509576 1 Ne s + 1 -0.258435 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-6.566790D-01 + MO Center= -4.6D-17, -2.1D-17, -2.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.655687 1 Ne px 5 0.390785 1 Ne py + 7 0.265822 1 Ne px 6 0.261217 1 Ne pz + 8 0.158428 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-6.566790D-01 + MO Center= -5.0D-17, 1.0D-17, -3.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.705713 1 Ne py 4 -0.358190 1 Ne px + 8 0.286103 1 Ne py 6 -0.156656 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-6.566790D-01 + MO Center= -5.0D-17, -2.3D-17, 8.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.747059 1 Ne pz 4 -0.304379 1 Ne px + 9 0.302865 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 9.005367D-01 + MO Center= -8.3D-17, 2.8D-16, 9.5D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.044790 1 Ne py 5 -0.761342 1 Ne py + 7 -0.199167 1 Ne px 9 0.168706 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 9.005367D-01 + MO Center= 2.0D-16, -1.9D-17, 4.6D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.965519 1 Ne pz 6 -0.703577 1 Ne pz + 7 0.472389 1 Ne px 4 -0.344232 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 9.005367D-01 + MO Center= 9.5D-16, 2.6D-16, -4.1D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.947046 1 Ne px 4 -0.690116 1 Ne px + 9 -0.446124 1 Ne pz 6 0.325092 1 Ne pz + 8 0.252572 1 Ne py 5 -0.184050 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.163432D+00 + MO Center= -1.1D-15, -4.6D-16, 1.3D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.642615 1 Ne s 2 -1.473507 1 Ne s + 10 -0.556339 1 Ne dxx 13 -0.556339 1 Ne dyy + 15 -0.556339 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.766498D+00 + MO Center= 1.5D-17, -1.7D-17, 8.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.685019 1 Ne dyz 12 -0.291331 1 Ne dxz + 11 0.200931 1 Ne dxy + + Vector 11 Occ=0.000000D+00 E= 2.766498D+00 + MO Center= -8.6D-17, 1.8D-17, 2.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.321043 1 Ne dxy 12 0.622000 1 Ne dxz + 15 -0.482361 1 Ne dzz 10 0.443608 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 2.766498D+00 + MO Center= 5.4D-17, -8.6D-18, 1.3D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.377006 1 Ne dxz 15 0.575928 1 Ne dzz + 13 -0.325249 1 Ne dyy 14 0.320553 1 Ne dyz + 10 -0.250679 1 Ne dxx + + Vector 13 Occ=0.000000D+00 E= 2.766498D+00 + MO Center= 8.4D-17, -4.1D-18, -1.2D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.773457 1 Ne dxz 11 0.758264 1 Ne dxy + 13 -0.728824 1 Ne dyy 15 0.602936 1 Ne dzz + + Vector 14 Occ=0.000000D+00 E= 2.766498D+00 + MO Center= 1.8D-17, -2.7D-17, 2.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.850480 1 Ne dxx 11 -0.799405 1 Ne dxy + 13 -0.591746 1 Ne dyy 15 -0.258733 1 Ne dzz + 14 0.215044 1 Ne dyz 12 0.184019 1 Ne dxz + + Vector 15 Occ=0.000000D+00 E= 4.982384D+00 + MO Center= -2.6D-17, -1.9D-17, 3.5D-18, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.632974 1 Ne s 10 -1.412456 1 Ne dxx + 13 -1.412456 1 Ne dyy 15 -1.412456 1 Ne dzz + 1 -0.439019 1 Ne s 2 0.403939 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.6s wall: 0.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 5 3 6 7 8 9 10 + overlap 1.000 1.000 0.638 0.764 0.726 0.976 0.895 0.889 1.000 0.875 + alpha 11 12 13 14 15 + beta 14 12 11 12 15 + overlap 0.730 0.779 0.844 0.595 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.15E-4 2.16E-4 2.17E-4 4.34E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.80E-2 1.80E-2 1.90E-2 1.90E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.80E-2 8.00E-2 8.20E-2 8.36E-2 8.36E-2 8.36E-2 1.67E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 1.90E-2 2.07E-2 2.20E-2 2.18E-2 2.25E-2 2.33E-2 4.67E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.20E-2 1.40E-2 1.60E-2 1.47E-2 1.51E-2 1.55E-2 3.11E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 7.00E-3 7.75E-3 8.00E-3 5.99E-3 6.19E-3 6.41E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 30 42 50 2.00E-2 2.05E-2 2.10E-2 1.86E-2 1.93E-2 2.00E-2 3.99E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 7.50E-4 1.00E-3 5.16E-4 5.18E-4 5.20E-4 4.73E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.73E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 8.96E-4 8.99E-4 9.03E-4 9.03E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.25E-3 3.26E-3 3.26E-3 6.51E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.80E-2 8.00E-2 8.20E-2 8.42E-2 8.42E-2 8.42E-2 1.68E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.00E-3 1.00E-3 1.88E-3 1.93E-3 1.95E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 5.50E-3 8.00E-3 8.02E-3 8.06E-3 8.07E-3 8.07E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.051510 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F T F 0.000000 1.431690 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 T T F F F 1.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -22548,12 +37784,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Slater Exchange Functional 1.052 local + OPTX Exchange Functional 1.432 non-local + OPTC Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -22565,7 +37802,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -22580,7 +37817,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -22589,18 +37826,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) - 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -22609,173 +37840,414 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 8.2 + Time prior to 1st pass: 8.2 - Time after variat. SCF: 40.1 - Time prior to 1st pass: 40.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.7896571450 -1.29D+02 3.01D-02 2.91D-01 40.2 - d= 0,ls=0.0,diis 2 -128.7042654831 8.54D-02 1.79D-02 4.93D-01 40.3 - d= 0,ls=0.0,diis 3 -128.7805447935 -7.63D-02 1.34D-03 2.96D-03 40.5 - d= 0,ls=0.0,diis 4 -128.7775526443 2.99D-03 1.58D-05 4.57D-07 40.6 - d= 0,ls=0.0,diis 5 -128.7775907949 -3.82D-05 1.84D-07 4.59D-11 40.7 - d= 0,ls=0.0,diis 6 -128.7775912229 -4.28D-07 1.12D-08 2.20D-13 40.8 + d= 0,ls=0.0,diis 1 -128.7896571442 -1.29D+02 1.63D-03 1.38D-02 8.2 + 1.63D-03 1.38D-02 + d= 0,ls=0.0,diis 2 -128.7900365218 -3.79D-04 1.20D-03 5.65D-04 8.2 + 1.20D-03 5.65D-04 + d= 0,ls=0.0,diis 3 -128.7900234365 1.31D-05 6.19D-04 5.95D-04 8.2 + 6.19D-04 5.95D-04 + d= 0,ls=0.0,diis 4 -128.7901964268 -1.73D-04 2.20D-06 7.17D-09 8.2 + 2.20D-06 7.17D-09 + d= 0,ls=0.0,diis 5 -128.7901964289 -2.15D-09 8.97D-09 1.39D-13 8.2 + 8.97D-09 1.39D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.777591222856 - One electron energy = -181.494752972921 - Coulomb energy = 64.908720817875 - Exchange-Corr. energy = -12.191559067811 + Total DFT energy = -128.790196428937 + One electron energy = -182.463412484443 + Coulomb energy = 66.006500431602 + Exchange-Corr. energy = -12.333284376095 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 9.999999280148 + Numeric. integr. density = 9.999999385018 - Total iterative time = 0.8s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.035466D+01 - MO Center= 2.3D-18, -1.6D-18, 1.6D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.046243D+01 + MO Center= 2.1D-17, 3.3D-18, 9.3D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.998996 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.193209D+00 - MO Center= 3.2D-18, 5.2D-17, -3.1D-17, r^2= 2.8D-01 + 1 0.999315 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.322173D+00 + MO Center= 1.2D-15, -4.3D-16, 1.2D-15, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.553577 1 Ne s 3 0.549117 1 Ne s - 1 -0.259708 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-3.606521D-01 - MO Center= 2.3D-17, -1.1D-17, 3.9D-18, r^2= 3.7D-01 + 2 0.572713 1 Ne s 3 0.508943 1 Ne s + 1 -0.258623 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-4.693141D-01 + MO Center= 2.7D-16, 2.5D-16, -1.4D-15, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.581666 1 Ne py 6 -0.525387 1 Ne pz - 8 0.263790 1 Ne py 9 -0.238267 1 Ne pz - - Vector 4 Occ=2.000000D+00 E=-3.606521D-01 - MO Center= -3.9D-17, 1.1D-17, 5.6D-17, r^2= 3.7D-01 + 6 0.784859 1 Ne pz 9 0.320794 1 Ne pz + 5 -0.170463 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-4.693141D-01 + MO Center= -8.3D-16, 2.3D-16, -1.1D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.483464 1 Ne pz 4 0.473407 1 Ne px - 5 -0.398406 1 Ne py 9 -0.219255 1 Ne pz - 7 0.214694 1 Ne px 8 -0.180680 1 Ne py - - Vector 5 Occ=2.000000D+00 E=-3.606521D-01 - MO Center= 3.3D-17, 3.2D-17, 1.5D-17, r^2= 3.7D-01 + 4 0.660952 1 Ne px 5 -0.457229 1 Ne py + 7 0.270150 1 Ne px 8 -0.186882 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-4.693141D-01 + MO Center= -4.9D-16, -1.7D-15, -4.9D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.624702 1 Ne px 5 0.345711 1 Ne py - 6 0.326818 1 Ne pz 7 0.283307 1 Ne px - 8 0.156783 1 Ne py - - Vector 6 Occ=0.000000D+00 E= 8.531716D-01 - MO Center= 3.4D-16, -3.4D-16, -1.4D-16, r^2= 1.1D+00 + 5 0.640571 1 Ne py 4 0.456294 1 Ne px + 8 0.261819 1 Ne py 7 0.186500 1 Ne px + 6 0.172950 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 8.126215D-01 + MO Center= 8.1D-15, -8.6D-15, 4.2D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.740500 1 Ne px 8 -0.659096 1 Ne py - 4 -0.559229 1 Ne px 5 0.497753 1 Ne py - 9 -0.396397 1 Ne pz 6 0.299361 1 Ne pz - - Vector 7 Occ=0.000000D+00 E= 8.531716D-01 - MO Center= -7.8D-16, -5.7D-16, -4.6D-16, r^2= 1.1D+00 + 8 0.748021 1 Ne py 7 -0.678277 1 Ne px + 5 -0.546477 1 Ne py 4 0.495524 1 Ne px + 9 -0.372514 1 Ne pz 6 0.272145 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.126215D-01 + MO Center= -3.0D-15, 2.3D-16, 6.0D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.765598 1 Ne px 4 -0.578183 1 Ne px - 8 0.579103 1 Ne py 9 0.467311 1 Ne pz - 5 -0.437341 1 Ne py 6 -0.352916 1 Ne pz - - Vector 8 Occ=0.000000D+00 E= 8.531716D-01 - MO Center= -4.9D-17, -4.2D-16, 6.1D-16, r^2= 1.1D+00 + 9 0.966064 1 Ne pz 6 -0.705771 1 Ne pz + 7 -0.471383 1 Ne px 4 0.344375 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.126215D-01 + MO Center= -2.4D-16, -9.1D-16, -2.2D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.874282 1 Ne pz 6 -0.660262 1 Ne pz - 8 -0.608368 1 Ne py 5 0.459442 1 Ne py - - Vector 9 Occ=0.000000D+00 E= 1.129709D+00 - MO Center= 3.6D-16, 1.1D-15, 4.5D-17, r^2= 9.2D-01 + 8 0.771976 1 Ne py 7 0.690000 1 Ne px + 5 -0.563977 1 Ne py 4 -0.504089 1 Ne px + 9 0.293795 1 Ne pz 6 -0.214636 1 Ne pz + + Vector 9 Occ=0.000000D+00 E= 1.081346D+00 + MO Center= -5.1D-15, 9.6D-15, -9.8D-15, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.622492 1 Ne s 2 -1.483110 1 Ne s - 10 -0.549426 1 Ne dxx 13 -0.549426 1 Ne dyy - 15 -0.549426 1 Ne dzz - - Vector 10 Occ=0.000000D+00 E= 2.717502D+00 - MO Center= -1.1D-16, 7.7D-17, -9.9D-17, r^2= 4.1D-01 + 3 2.608401 1 Ne s 2 -1.478667 1 Ne s + 10 -0.538097 1 Ne dxx 13 -0.538097 1 Ne dyy + 15 -0.538097 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.598432D+00 + MO Center= -1.0D-16, 8.5D-16, 6.9D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.316677 1 Ne dyz 11 0.850953 1 Ne dxy - 12 0.674985 1 Ne dxz 15 0.169934 1 Ne dzz - - Vector 11 Occ=0.000000D+00 E= 2.717502D+00 - MO Center= -6.5D-17, 1.1D-16, -6.1D-17, r^2= 4.1D-01 + 14 1.454501 1 Ne dyz 10 -0.486280 1 Ne dxx + 13 0.426352 1 Ne dyy 12 -0.194754 1 Ne dxz + + Vector 11 Occ=0.000000D+00 E= 2.598432D+00 + MO Center= -2.2D-16, -2.4D-17, -6.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.255392 1 Ne dxy 12 -1.107183 1 Ne dxz - 14 -0.302280 1 Ne dyz 13 -0.173817 1 Ne dyy - 15 0.150405 1 Ne dzz - - Vector 12 Occ=0.000000D+00 E= 2.717502D+00 - MO Center= 1.4D-17, -4.8D-17, -2.0D-17, r^2= 4.1D-01 + 11 0.853599 1 Ne dxy 14 0.748895 1 Ne dyz + 10 0.740013 1 Ne dxx 13 -0.376119 1 Ne dyy + 15 -0.363894 1 Ne dzz 12 0.259841 1 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.598432D+00 + MO Center= 5.3D-17, 4.1D-16, -4.7D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.986089 1 Ne dxz 14 -0.871022 1 Ne dyz - 11 0.828579 1 Ne dxy 15 -0.438774 1 Ne dzz - 13 0.254172 1 Ne dyy 10 0.184601 1 Ne dxx - - Vector 13 Occ=0.000000D+00 E= 2.717502D+00 - MO Center= 3.0D-17, 2.7D-16, 4.4D-17, r^2= 4.1D-01 + 11 0.842947 1 Ne dxy 12 -0.782010 1 Ne dxz + 13 0.625798 1 Ne dyy 15 -0.566807 1 Ne dzz + 14 -0.495130 1 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.598432D+00 + MO Center= -1.3D-16, 2.8D-16, 5.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.909313 1 Ne dyy 15 -0.573771 1 Ne dzz - 12 -0.509619 1 Ne dxz 14 0.446541 1 Ne dyz - 10 -0.335542 1 Ne dxx - - Vector 14 Occ=0.000000D+00 E= 2.717502D+00 - MO Center= -1.1D-16, -4.1D-17, 1.3D-16, r^2= 4.1D-01 + 12 1.497449 1 Ne dxz 13 0.479239 1 Ne dyy + 15 -0.314758 1 Ne dzz 14 -0.169313 1 Ne dyz + 10 -0.164481 1 Ne dxx + + Vector 14 Occ=0.000000D+00 E= 2.598432D+00 + MO Center= -1.2D-16, 4.9D-17, 1.9D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.919635 1 Ne dxx 15 -0.653273 1 Ne dzz - 14 0.465737 1 Ne dyz 12 -0.294040 1 Ne dxz - 13 -0.266363 1 Ne dyy - - Vector 15 Occ=0.000000D+00 E= 4.849957D+00 - MO Center= 1.2D-18, 3.6D-17, 2.0D-17, r^2= 5.6D-01 + 11 1.241207 1 Ne dxy 15 0.666068 1 Ne dzz + 10 -0.430556 1 Ne dxx 13 -0.235512 1 Ne dyy + 14 -0.223075 1 Ne dyz 12 0.201647 1 Ne dxz + + Vector 15 Occ=0.000000D+00 E= 4.759647D+00 + MO Center= 5.1D-16, 7.1D-17, 2.3D-16, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.645123 1 Ne s 10 -1.415172 1 Ne dxx - 13 -1.415172 1 Ne dyy 15 -1.415172 1 Ne dzz - 1 -0.440010 1 Ne s 2 0.395877 1 Ne s + 3 2.666997 1 Ne s 10 -1.419506 1 Ne dxx + 13 -1.419506 1 Ne dyy 15 -1.419506 1 Ne dzz + 1 -0.439925 1 Ne s 2 0.385137 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.046243D+01 + MO Center= 1.3D-17, -1.3D-17, 5.0D-18, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999315 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.322173D+00 + MO Center= -3.0D-16, -5.2D-16, 2.2D-15, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.572713 1 Ne s 3 0.508943 1 Ne s + 1 -0.258623 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-4.693141D-01 + MO Center= -4.7D-16, 1.2D-17, 1.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.676810 1 Ne px 6 0.338575 1 Ne pz + 7 0.276631 1 Ne px 5 -0.275214 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-4.693141D-01 + MO Center= 2.0D-16, -2.0D-19, 6.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.753990 1 Ne py 8 0.308177 1 Ne py + 4 0.276094 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-4.693141D-01 + MO Center= 6.0D-16, -1.2D-16, -1.2D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.728077 1 Ne pz 4 -0.337857 1 Ne px + 9 0.297585 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 8.126215D-01 + MO Center= 2.0D-15, -2.3D-16, 4.7D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.075946 1 Ne px 4 -0.786047 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 8.126215D-01 + MO Center= 2.9D-17, 7.7D-15, -5.8D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.075923 1 Ne py 5 -0.786030 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 8.126215D-01 + MO Center= -1.4D-16, 2.7D-17, 3.3D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.075598 1 Ne pz 6 -0.785793 1 Ne pz + + Vector 9 Occ=0.000000D+00 E= 1.081346D+00 + MO Center= -2.0D-15, -7.3D-15, -3.3D-15, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.608401 1 Ne s 2 -1.478667 1 Ne s + 10 -0.538097 1 Ne dxx 13 -0.538097 1 Ne dyy + 15 -0.538097 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.598432D+00 + MO Center= -4.1D-16, 1.2D-16, -8.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.415698 1 Ne dxy 12 0.637516 1 Ne dxz + 15 0.378500 1 Ne dzz 14 0.369871 1 Ne dyz + 10 -0.264716 1 Ne dxx + + Vector 11 Occ=0.000000D+00 E= 2.598432D+00 + MO Center= -3.1D-17, 1.4D-16, -1.5D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.772415 1 Ne dzz 14 -0.696232 1 Ne dyz + 11 -0.613268 1 Ne dxy 13 -0.562921 1 Ne dyy + 12 0.473685 1 Ne dxz 10 -0.209494 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 2.598432D+00 + MO Center= 8.8D-18, 3.5D-16, -1.2D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.914072 1 Ne dxx 13 -0.696709 1 Ne dyy + 12 0.409100 1 Ne dxz 14 0.298766 1 Ne dyz + 15 -0.217363 1 Ne dzz + + Vector 13 Occ=0.000000D+00 E= 2.598432D+00 + MO Center= 2.2D-16, 3.1D-16, -6.6D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.225691 1 Ne dxz 14 0.837018 1 Ne dyz + 11 -0.726354 1 Ne dxy 13 0.297674 1 Ne dyy + 10 -0.179093 1 Ne dxx + + Vector 14 Occ=0.000000D+00 E= 2.598432D+00 + MO Center= 2.0D-16, 8.3D-17, -7.6D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.260395 1 Ne dyz 12 -0.836369 1 Ne dxz + 15 0.445875 1 Ne dzz 13 -0.310096 1 Ne dyy + 11 -0.291705 1 Ne dxy + + Vector 15 Occ=0.000000D+00 E= 4.759647D+00 + MO Center= -3.6D-17, -5.6D-16, 8.8D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.666997 1 Ne s 10 -1.419506 1 Ne dxx + 13 -1.419506 1 Ne dyy 15 -1.419506 1 Ne dzz + 1 -0.439925 1 Ne s 2 0.385137 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.8s wall: 0.8s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 7 8 7 9 14 + overlap 1.000 1.000 0.895 0.858 0.955 0.704 0.909 0.709 1.000 0.634 + alpha 11 12 13 14 15 + beta 12 11 14 10 15 + overlap 0.812 0.699 0.679 0.863 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.11E-4 2.12E-4 2.13E-4 4.26E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.40E-2 7.57E-2 7.80E-2 7.85E-2 7.85E-2 7.85E-2 1.57E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 9.00E-3 1.07E-2 1.30E-2 9.58E-3 9.87E-3 1.04E-2 2.07E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.10E-2 1.27E-2 1.50E-2 1.23E-2 1.28E-2 1.37E-2 2.74E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 4.00E-3 5.00E-3 6.00E-3 6.11E-3 6.20E-3 6.31E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 30 42 50 2.90E-2 2.95E-2 3.00E-2 2.90E-2 2.98E-2 3.11E-2 6.22E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 5.24E-4 5.26E-4 5.28E-4 4.80E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.68E-5 3.72E-5 7.44E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.89E-4 8.91E-4 8.91E-4 8.91E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.15E-3 3.15E-3 3.16E-3 6.31E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.50E-2 7.67E-2 7.90E-2 7.91E-2 7.91E-2 7.91E-2 1.58E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.75E-3 2.00E-3 1.87E-3 1.93E-3 1.96E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 7.50E-3 9.00E-3 8.00E-3 8.04E-3 8.06E-3 8.06E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F T 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -22793,12 +38265,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -22810,7 +38284,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -22825,7 +38299,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -22834,17 +38308,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBE (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -22853,169 +38322,415 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 8.3 + Time prior to 1st pass: 8.3 - Time after variat. SCF: 40.9 - Time prior to 1st pass: 40.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.8319546671 -1.29D+02 7.43D-03 8.30D-02 41.0 - d= 0,ls=0.0,diis 2 -128.8323449175 -3.90D-04 5.19D-03 1.34D-02 41.1 - d= 0,ls=0.0,diis 3 -128.8326854558 -3.41D-04 2.33D-03 8.51D-03 41.1 - d= 0,ls=0.0,diis 4 -128.8332999817 -6.15D-04 7.01D-06 8.09D-08 41.2 - d= 0,ls=0.0,diis 5 -128.8332999875 -5.77D-09 7.80D-09 7.03D-14 41.3 + d= 0,ls=0.0,diis 1 -128.8319546665 -1.29D+02 3.72D-03 2.08D-02 8.3 + 3.72D-03 2.08D-02 + d= 0,ls=0.0,diis 2 -128.8323449169 -3.90D-04 2.60D-03 3.36D-03 8.3 + 2.60D-03 3.36D-03 + d= 0,ls=0.0,diis 3 -128.8326854556 -3.41D-04 1.16D-03 2.13D-03 8.3 + 1.16D-03 2.13D-03 + d= 0,ls=0.0,diis 4 -128.8332999815 -6.15D-04 3.51D-06 2.02D-08 8.3 + 3.51D-06 2.02D-08 + d= 0,ls=0.0,diis 5 -128.8332999873 -5.77D-09 3.90D-09 1.76D-14 8.3 + 3.90D-09 1.76D-14 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.833299987453 - One electron energy = -182.346310534810 - Coulomb energy = 65.871622906192 - Exchange-Corr. energy = -12.358612358834 + Total DFT energy = -128.833299987259 + One electron energy = -182.346310534386 + Coulomb energy = 65.871622905895 + Exchange-Corr. energy = -12.358612358768 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999374080 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.049115D+01 - MO Center= 2.2D-18, -3.8D-18, 6.8D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.049115D+01 + MO Center= -4.9D-18, -5.3D-18, 1.3D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999104 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.324549D+00 - MO Center= -6.6D-17, -2.5D-17, -5.8D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.324549D+00 + MO Center= 6.4D-17, 9.3D-17, 2.3D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.567112 1 Ne s 3 0.523867 1 Ne s 1 -0.259489 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-4.819745D-01 - MO Center= -9.2D-18, 3.5D-18, -5.2D-18, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-4.819745D-01 + MO Center= -6.7D-17, -5.3D-17, 4.0D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.655363 1 Ne px 6 -0.361328 1 Ne pz - 5 -0.291500 1 Ne py 7 0.270941 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-4.819745D-01 - MO Center= 3.7D-17, 5.7D-17, 1.0D-17, r^2= 3.5D-01 + 6 0.594658 1 Ne pz 5 -0.479960 1 Ne py + 4 -0.247084 1 Ne px 9 0.245845 1 Ne pz + 8 -0.198426 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-4.819745D-01 + MO Center= -1.2D-17, -5.9D-17, -3.7D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.629845 1 Ne pz 5 -0.480041 1 Ne py - 9 0.260392 1 Ne pz 8 -0.198459 1 Ne py - - Vector 5 Occ=2.000000D+00 E=-4.819745D-01 - MO Center= 3.3D-17, -1.2D-18, 4.8D-17, r^2= 3.5D-01 + 5 0.566824 1 Ne py 6 0.536377 1 Ne pz + 8 0.234337 1 Ne py 9 0.221750 1 Ne pz + 4 0.189846 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-4.819745D-01 + MO Center= 6.6D-17, -8.0D-17, 5.6D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.574125 1 Ne py 4 0.444571 1 Ne px - 6 0.343174 1 Ne pz 8 0.237356 1 Ne py - 7 0.183796 1 Ne px - + 4 0.740229 1 Ne px 5 -0.305581 1 Ne py + 7 0.306027 1 Ne px + Vector 6 Occ=0.000000D+00 E= 7.820056D-01 - MO Center= 6.5D-16, 1.2D-15, 3.3D-16, r^2= 1.1D+00 + MO Center= 5.3D-17, -1.0D-15, -2.2D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.917373 1 Ne py 5 -0.672605 1 Ne py - 7 0.490526 1 Ne px 4 -0.359647 1 Ne px - 9 0.272496 1 Ne pz 6 -0.199790 1 Ne pz - + 8 1.071972 1 Ne py 5 -0.785955 1 Ne py + Vector 7 Occ=0.000000D+00 E= 7.820056D-01 - MO Center= 3.9D-16, -1.3D-16, -1.8D-16, r^2= 1.1D+00 + MO Center= -3.9D-16, 6.6D-18, -5.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.910382 1 Ne px 4 -0.667480 1 Ne px - 9 -0.450657 1 Ne pz 8 -0.352925 1 Ne py - 6 0.330416 1 Ne pz 5 0.258760 1 Ne py - + 9 0.841927 1 Ne pz 7 0.667195 1 Ne px + 6 -0.617289 1 Ne pz 4 -0.489178 1 Ne px + Vector 8 Occ=0.000000D+00 E= 7.820056D-01 - MO Center= 2.3D-16, -1.8D-16, 5.4D-16, r^2= 1.1D+00 + MO Center= -7.6D-16, -1.1D-16, 6.2D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.937602 1 Ne pz 6 -0.687437 1 Ne pz - 8 -0.436249 1 Ne py 5 0.319852 1 Ne py - 7 0.295012 1 Ne px 4 -0.216299 1 Ne px - + 7 0.839045 1 Ne px 9 -0.669015 1 Ne pz + 4 -0.615176 1 Ne px 6 0.490513 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.050252D+00 - MO Center= -1.1D-15, -7.6D-16, -7.0D-16, r^2= 9.2D-01 + MO Center= 9.2D-16, 1.1D-15, -1.7D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.614092 1 Ne s 2 -1.479907 1 Ne s 10 -0.542298 1 Ne dxx 13 -0.542298 1 Ne dyy 15 -0.542298 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.596809D+00 - MO Center= 9.5D-18, -5.7D-17, -8.6D-17, r^2= 4.1D-01 + MO Center= 1.5D-16, -1.8D-16, 3.2D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.981301 1 Ne dzz 10 -0.632397 1 Ne dxx - 13 -0.348904 1 Ne dyy - + 14 1.538393 1 Ne dyz 11 0.623446 1 Ne dxy + 12 -0.475293 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.596809D+00 - MO Center= -1.9D-16, -2.1D-16, 5.4D-17, r^2= 4.1D-01 + MO Center= 5.6D-17, -1.4D-16, 4.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.928995 1 Ne dyy 10 -0.752224 1 Ne dxx - 12 0.208485 1 Ne dxz 15 -0.176770 1 Ne dzz - 11 -0.172732 1 Ne dxy - + 11 0.829656 1 Ne dxy 13 0.768319 1 Ne dyy + 10 -0.647656 1 Ne dxx 12 -0.377985 1 Ne dxz + 14 -0.346604 1 Ne dyz + Vector 12 Occ=0.000000D+00 E= 2.596809D+00 - MO Center= -2.4D-16, -5.4D-17, -1.1D-16, r^2= 4.1D-01 + MO Center= 1.3D-16, 7.7D-17, -1.7D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.523473 1 Ne dxy 14 0.769345 1 Ne dyz - 12 0.205060 1 Ne dxz - + 12 -0.890340 1 Ne dxz 11 0.873583 1 Ne dxy + 14 -0.712607 1 Ne dyz 13 -0.558162 1 Ne dyy + 10 0.299726 1 Ne dxx 15 0.258436 1 Ne dzz + Vector 13 Occ=0.000000D+00 E= 2.596809D+00 - MO Center= -3.8D-17, 3.4D-17, 1.0D-16, r^2= 4.1D-01 + MO Center= -7.1D-17, -1.9D-17, 7.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.268625 1 Ne dyz 12 -1.041935 1 Ne dxz - 11 -0.524492 1 Ne dxy - + 15 0.936098 1 Ne dzz 10 -0.700020 1 Ne dxx + 11 -0.383264 1 Ne dxy 13 -0.236078 1 Ne dyy + Vector 14 Occ=0.000000D+00 E= 2.596809D+00 - MO Center= -1.6D-17, 4.3D-17, -7.8D-18, r^2= 4.1D-01 + MO Center= 2.3D-17, -1.1D-18, 1.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.349862 1 Ne dxz 14 0.882027 1 Ne dyz - 11 -0.603592 1 Ne dxy - + 12 1.354405 1 Ne dxz 11 1.006454 1 Ne dxy + 15 0.198986 1 Ne dzz 13 -0.190829 1 Ne dyy + Vector 15 Occ=0.000000D+00 E= 4.745134D+00 - MO Center= -1.9D-17, -2.0D-17, -4.2D-17, r^2= 5.6D-01 + MO Center= 2.1D-17, 3.4D-17, 1.0D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.658522 1 Ne s 10 -1.417921 1 Ne dxx 13 -1.417921 1 Ne dyy 15 -1.417921 1 Ne dzz 1 -0.439896 1 Ne s 2 0.388638 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.049115D+01 + MO Center= -7.7D-18, 1.3D-18, -7.2D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999104 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.324549D+00 + MO Center= 3.9D-17, 6.3D-17, -1.8D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.567112 1 Ne s 3 0.523867 1 Ne s + 1 -0.259489 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-4.819745D-01 + MO Center= 6.9D-17, -3.0D-17, 6.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.589535 1 Ne py 6 -0.543385 1 Ne pz + 8 0.243727 1 Ne py 9 -0.224647 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-4.819745D-01 + MO Center= 1.5D-17, -1.8D-17, -8.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.521873 1 Ne pz 5 0.447937 1 Ne py + 4 -0.414767 1 Ne px 9 0.215754 1 Ne pz + 8 0.185187 1 Ne py 7 -0.171474 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-4.819745D-01 + MO Center= -1.1D-17, -1.6D-17, 7.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.686140 1 Ne px 5 0.311178 1 Ne py + 7 0.283665 1 Ne px 6 0.278229 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 7.820056D-01 + MO Center= 6.0D-17, 2.7D-17, -1.1D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.006181 1 Ne pz 6 -0.737718 1 Ne pz + 8 -0.344958 1 Ne py 5 0.252918 1 Ne py + 7 -0.158264 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 7.820056D-01 + MO Center= -3.1D-18, 1.4D-16, 2.8D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.999807 1 Ne py 5 -0.733045 1 Ne py + 9 0.366406 1 Ne pz 6 -0.268644 1 Ne pz + 7 0.150254 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 7.820056D-01 + MO Center= -2.6D-16, -2.7D-18, -3.0D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.053005 1 Ne px 4 -0.772049 1 Ne px + 8 -0.194509 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.050252D+00 + MO Center= 1.9D-16, -1.8D-16, 2.8D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.614092 1 Ne s 2 -1.479907 1 Ne s + 10 -0.542298 1 Ne dxx 13 -0.542298 1 Ne dyy + 15 -0.542298 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.596809D+00 + MO Center= -4.3D-17, -1.5D-17, 7.0D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.646788 1 Ne dxz 14 -0.264829 1 Ne dyz + 15 0.250284 1 Ne dzz 10 -0.179179 1 Ne dxx + + Vector 11 Occ=0.000000D+00 E= 2.596809D+00 + MO Center= 5.9D-18, 1.4D-16, 4.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.519914 1 Ne dxy 14 -0.582955 1 Ne dyz + 10 0.331519 1 Ne dxx 15 -0.172072 1 Ne dzz + 13 -0.159447 1 Ne dyy + + Vector 12 Occ=0.000000D+00 E= 2.596809D+00 + MO Center= -3.0D-17, -2.5D-17, 1.0D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.313754 1 Ne dyz 10 0.598089 1 Ne dxx + 12 0.431513 1 Ne dxz 15 -0.348084 1 Ne dzz + 13 -0.250004 1 Ne dyy + + Vector 13 Occ=0.000000D+00 E= 2.596809D+00 + MO Center= -2.0D-17, -1.3D-18, 1.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.826744 1 Ne dyz 11 0.753831 1 Ne dxy + 10 -0.686489 1 Ne dxx 13 0.629432 1 Ne dyy + + Vector 14 Occ=0.000000D+00 E= 2.596809D+00 + MO Center= 3.2D-17, -1.2D-16, 1.4D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.885060 1 Ne dzz 13 -0.714727 1 Ne dyy + 14 0.424940 1 Ne dyz 11 0.313293 1 Ne dxy + 12 -0.273707 1 Ne dxz 10 -0.170333 1 Ne dxx + + Vector 15 Occ=0.000000D+00 E= 4.745134D+00 + MO Center= 1.1D-17, 8.2D-18, 1.9D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.658522 1 Ne s 10 -1.417921 1 Ne dxx + 13 -1.417921 1 Ne dyy 15 -1.417921 1 Ne dzz + 1 -0.439896 1 Ne s 2 0.388638 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 5 7 8 6 9 12 + overlap 1.000 1.000 0.922 0.707 0.666 0.917 0.671 0.718 1.000 0.631 + alpha 11 12 13 14 15 + beta 13 11 14 10 15 + overlap 0.717 0.635 0.720 0.743 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.15E-4 2.36E-4 2.45E-4 4.89E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.77E-2 1.80E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.90E-2 5.95E-2 6.00E-2 6.27E-2 6.27E-2 6.27E-2 1.25E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 7.00E-3 9.50E-3 1.10E-2 9.67E-3 9.86E-3 1.03E-2 2.06E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.10E-2 1.25E-2 1.50E-2 1.23E-2 1.29E-2 1.36E-2 2.72E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 3.00E-3 5.75E-3 7.00E-3 6.02E-3 6.20E-3 6.34E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.20E-2 1.37E-2 1.50E-2 1.34E-2 1.38E-2 1.43E-2 2.87E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 5.23E-4 5.26E-4 5.28E-4 4.80E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.71E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 5.00E-4 1.00E-3 8.91E-4 8.93E-4 8.94E-4 8.94E-5 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 1.25E-3 2.00E-3 3.14E-3 3.14E-3 3.14E-3 6.27E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 6.00E-2 6.07E-2 6.20E-2 6.33E-2 6.33E-2 6.33E-2 1.27E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.50E-3 2.00E-3 1.87E-3 1.93E-3 1.96E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 6.25E-3 8.00E-3 7.99E-3 8.03E-3 8.04E-3 8.04E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.50E-2 8.95E-2 9.30E-2 9.82E-2 9.82E-2 9.82E-2 9.82E-2 0.0 0.0 0.0 +dft:total 1 1 1 9.20E-2 9.62E-2 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F T T F 0.000000 1.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -23033,12 +38748,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + RevPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -23050,7 +38766,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23065,7 +38781,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -23074,17 +38790,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 revPBE (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -23093,169 +38804,419 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 8.4 + Time prior to 1st pass: 8.4 - Time after variat. SCF: 41.4 - Time prior to 1st pass: 41.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9004771177 -1.29D+02 6.66D-03 6.72D-02 41.5 - d= 0,ls=0.0,diis 2 -128.9007813690 -3.04D-04 4.68D-03 1.12D-02 41.6 - d= 0,ls=0.0,diis 3 -128.9010907805 -3.09D-04 2.07D-03 6.70D-03 41.6 - d= 0,ls=0.0,diis 4 -128.9015753830 -4.85D-04 6.51D-06 6.71D-08 41.7 - d= 0,ls=0.0,diis 5 -128.9015753879 -4.87D-09 2.62D-08 1.10D-12 41.8 + d= 0,ls=0.0,diis 1 -128.9004771170 -1.29D+02 3.33D-03 1.68D-02 8.4 + 3.33D-03 1.68D-02 + d= 0,ls=0.0,diis 2 -128.9007813683 -3.04D-04 2.34D-03 2.79D-03 8.4 + 2.34D-03 2.79D-03 + d= 0,ls=0.0,diis 3 -128.9010907803 -3.09D-04 1.03D-03 1.67D-03 8.4 + 1.03D-03 1.67D-03 + d= 0,ls=0.0,diis 4 -128.9015753828 -4.85D-04 3.26D-06 1.68D-08 8.4 + 3.26D-06 1.68D-08 + d= 0,ls=0.0,diis 5 -128.9015753877 -4.87D-09 1.31D-08 2.75D-13 8.4 + 1.31D-08 2.75D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.901575387868 - One electron energy = -182.362144749562 - Coulomb energy = 65.890313509989 - Exchange-Corr. energy = -12.429744148295 + Total DFT energy = -128.901575387674 + One electron energy = -182.362144749127 + Coulomb energy = 65.890313509680 + Exchange-Corr. energy = -12.429744148227 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999375031 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.050005D+01 - MO Center= 4.8D-19, -2.1D-18, -1.6D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.050005D+01 + MO Center= -4.6D-19, 3.1D-19, -7.9D-20, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999276 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.325589D+00 - MO Center= -3.3D-17, -6.0D-18, -9.1D-18, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.325589D+00 + MO Center= 1.1D-17, 4.5D-18, -1.3D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.568552 1 Ne s 3 0.520424 1 Ne s 1 -0.259171 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-4.791106D-01 - MO Center= 7.8D-17, -7.2D-17, 4.4D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-4.791106D-01 + MO Center= 4.0D-19, -3.0D-17, 2.6D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.525587 1 Ne px 5 -0.437645 1 Ne py - 6 0.421365 1 Ne pz 7 0.217077 1 Ne px - 8 -0.180756 1 Ne py 9 0.174032 1 Ne pz - - Vector 4 Occ=2.000000D+00 E=-4.791106D-01 - MO Center= 3.5D-17, 5.8D-18, -2.1D-17, r^2= 3.5D-01 + 6 0.487246 1 Ne pz 5 -0.459108 1 Ne py + 4 0.443999 1 Ne px 9 0.201242 1 Ne pz + 8 -0.189620 1 Ne py 7 0.183380 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-4.791106D-01 + MO Center= 1.6D-17, 4.6D-18, -3.6D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.605086 1 Ne px 5 0.426942 1 Ne py - 6 -0.311311 1 Ne pz 7 0.249912 1 Ne px - 8 0.176335 1 Ne py - - Vector 5 Occ=2.000000D+00 E=-4.791106D-01 - MO Center= -1.5D-17, 4.8D-17, 5.2D-17, r^2= 3.5D-01 + 4 0.647026 1 Ne px 5 0.444393 1 Ne py + 7 0.267234 1 Ne px 8 0.183543 1 Ne py + 6 -0.170868 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-4.791106D-01 + MO Center= -7.4D-17, 9.0D-17, 9.0D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.608983 1 Ne pz 5 0.521067 1 Ne py - 9 0.251521 1 Ne pz 8 0.215210 1 Ne py - + 6 0.615402 1 Ne pz 5 0.486887 1 Ne py + 9 0.254173 1 Ne pz 8 0.201093 1 Ne py + 4 -0.171888 1 Ne px + Vector 6 Occ=0.000000D+00 E= 7.898500D-01 - MO Center= -7.2D-16, -2.5D-15, -9.2D-16, r^2= 1.1D+00 + MO Center= 1.3D-16, -9.7D-16, -4.3D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.973082 1 Ne py 5 -0.713232 1 Ne py - 9 0.350059 1 Ne pz 7 0.295259 1 Ne px - 6 -0.256580 1 Ne pz 4 -0.216413 1 Ne px - + 8 1.062842 1 Ne py 5 -0.779022 1 Ne py + Vector 7 Occ=0.000000D+00 E= 7.898500D-01 - MO Center= -1.6D-16, 3.4D-17, -3.8D-17, r^2= 1.1D+00 + MO Center= -1.9D-18, 2.3D-17, -1.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.979191 1 Ne px 4 -0.717709 1 Ne px - 9 -0.420098 1 Ne pz 6 0.307915 1 Ne pz - + 9 1.054085 1 Ne pz 6 -0.772604 1 Ne pz + 7 -0.180278 1 Ne px + Vector 8 Occ=0.000000D+00 E= 7.898500D-01 - MO Center= -2.8D-16, 3.8D-16, -8.5D-16, r^2= 1.1D+00 + MO Center= -1.1D-15, -1.1D-16, -2.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.926059 1 Ne pz 6 -0.678765 1 Ne pz - 8 -0.434060 1 Ne py 7 0.332590 1 Ne px - 5 0.318149 1 Ne py 4 -0.243776 1 Ne px - + 7 1.051449 1 Ne px 4 -0.770671 1 Ne px + 9 0.192615 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.057034D+00 - MO Center= 9.5D-16, 2.0D-15, 1.5D-15, r^2= 9.2D-01 + MO Center= 8.8D-16, 1.0D-15, 2.9D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.612112 1 Ne s 2 -1.479684 1 Ne s 10 -0.540949 1 Ne dxx 13 -0.540949 1 Ne dyy 15 -0.540949 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.596037D+00 - MO Center= -2.5D-16, 2.2D-16, -6.4D-17, r^2= 4.1D-01 + MO Center= -1.4D-16, 5.5D-17, -1.6D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.693804 1 Ne dxy 14 0.278803 1 Ne dyz - + 14 1.314471 1 Ne dyz 11 0.960764 1 Ne dxy + 12 -0.463141 1 Ne dxz 10 -0.200907 1 Ne dxx + 13 0.158567 1 Ne dyy + Vector 11 Occ=0.000000D+00 E= 2.596037D+00 - MO Center= -1.1D-16, -6.7D-17, 1.5D-16, r^2= 4.1D-01 + MO Center= -4.8D-17, 1.1D-16, -1.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.565176 1 Ne dxz 14 0.704356 1 Ne dyz - + 13 0.919323 1 Ne dyy 10 -0.732513 1 Ne dxx + 14 -0.393770 1 Ne dyz 15 -0.186809 1 Ne dzz + Vector 12 Occ=0.000000D+00 E= 2.596037D+00 - MO Center= 3.9D-17, -4.8D-17, 6.0D-17, r^2= 4.1D-01 + MO Center= 9.0D-17, 2.1D-17, 3.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.424466 1 Ne dyz 12 -0.564349 1 Ne dxz - 15 0.418120 1 Ne dzz 11 -0.357604 1 Ne dxy - 10 -0.212657 1 Ne dxx 13 -0.205463 1 Ne dyy - + 12 1.424268 1 Ne dxz 11 0.943829 1 Ne dxy + Vector 13 Occ=0.000000D+00 E= 2.596037D+00 - MO Center= 9.8D-17, 7.7D-18, -6.4D-17, r^2= 4.1D-01 + MO Center= 1.9D-17, 2.7D-17, -2.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.892628 1 Ne dxx 15 -0.699619 1 Ne dzz - 14 0.534062 1 Ne dyz 12 -0.254765 1 Ne dxz - 13 -0.193009 1 Ne dyy - + 15 0.955886 1 Ne dzz 10 -0.597490 1 Ne dxx + 13 -0.358396 1 Ne dyy 14 -0.350272 1 Ne dyz + 11 0.279143 1 Ne dxy + Vector 14 Occ=0.000000D+00 E= 2.596037D+00 - MO Center= -2.1D-17, -4.2D-17, -6.8D-17, r^2= 4.1D-01 + MO Center= 8.0D-17, 6.8D-17, 5.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.949511 1 Ne dyy 15 -0.559614 1 Ne dzz - 12 -0.392936 1 Ne dxz 10 -0.389897 1 Ne dxx - 14 0.334403 1 Ne dyz - + 11 1.052707 1 Ne dxy 14 -0.988266 1 Ne dyz + 12 -0.862677 1 Ne dxz 10 0.218072 1 Ne dxx + 15 -0.193091 1 Ne dzz + Vector 15 Occ=0.000000D+00 E= 4.747571D+00 - MO Center= 2.1D-17, -1.9D-17, 4.8D-17, r^2= 5.6D-01 + MO Center= 1.7D-17, 3.5D-17, 7.6D-18, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.661142 1 Ne s 10 -1.418434 1 Ne dxx 13 -1.418434 1 Ne dyy 15 -1.418434 1 Ne dzz 1 -0.439693 1 Ne s 2 0.387388 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.050005D+01 + MO Center= 6.5D-18, 2.8D-18, -8.9D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999276 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.325589D+00 + MO Center= -1.2D-17, -5.8D-17, 7.0D-18, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.568552 1 Ne s 3 0.520424 1 Ne s + 1 -0.259171 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-4.791106D-01 + MO Center= 4.9D-17, 1.3D-16, 3.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.560103 1 Ne px 5 0.544103 1 Ne py + 7 0.231333 1 Ne px 8 0.224725 1 Ne py + 6 0.188573 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-4.791106D-01 + MO Center= -1.9D-17, 3.8D-17, -6.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.539771 1 Ne py 6 -0.468600 1 Ne pz + 4 -0.366586 1 Ne px 8 0.222936 1 Ne py + 9 -0.193540 1 Ne pz 7 -0.151407 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-4.791106D-01 + MO Center= 4.0D-17, -5.0D-17, 1.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.624643 1 Ne pz 4 -0.444097 1 Ne px + 9 0.257989 1 Ne pz 5 0.240671 1 Ne py + 7 -0.183421 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 7.898500D-01 + MO Center= 7.4D-17, -4.1D-16, -2.2D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.055406 1 Ne py 5 -0.773572 1 Ne py + 7 -0.173995 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 7.898500D-01 + MO Center= 2.8D-16, 1.0D-16, -5.0D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.936047 1 Ne pz 6 -0.686086 1 Ne pz + 7 -0.497653 1 Ne px 4 0.364760 1 Ne px + 8 -0.181014 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 7.898500D-01 + MO Center= -5.2D-16, -7.0D-17, -2.7D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.937377 1 Ne px 4 -0.687061 1 Ne px + 9 0.517660 1 Ne pz 6 -0.379425 1 Ne pz + + Vector 9 Occ=0.000000D+00 E= 1.057034D+00 + MO Center= 5.6D-17, 3.5D-16, 6.8D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.612112 1 Ne s 2 -1.479684 1 Ne s + 10 -0.540949 1 Ne dxx 13 -0.540949 1 Ne dyy + 15 -0.540949 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.596037D+00 + MO Center= -9.4D-18, 1.9D-17, 6.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.351648 1 Ne dxy 14 0.507132 1 Ne dyz + 12 0.492021 1 Ne dxz 13 0.421600 1 Ne dyy + 15 -0.398244 1 Ne dzz + + Vector 11 Occ=0.000000D+00 E= 2.596037D+00 + MO Center= 1.6D-16, -6.3D-17, 1.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.875373 1 Ne dxz 11 0.805005 1 Ne dxy + 15 0.646383 1 Ne dzz 10 -0.586313 1 Ne dxx + 14 -0.235210 1 Ne dyz + + Vector 12 Occ=0.000000D+00 E= 2.596037D+00 + MO Center= 7.9D-17, 3.1D-17, -1.8D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.351162 1 Ne dxz 10 -0.550272 1 Ne dxx + 15 0.496349 1 Ne dzz 14 -0.195809 1 Ne dyz + 11 -0.178550 1 Ne dxy + + Vector 13 Occ=0.000000D+00 E= 2.596037D+00 + MO Center= -1.2D-16, -9.6D-17, 1.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.537646 1 Ne dyz 11 -0.512139 1 Ne dxy + 10 -0.324705 1 Ne dxx 12 -0.238709 1 Ne dxz + 13 0.166707 1 Ne dyy 15 0.157998 1 Ne dzz + + Vector 14 Occ=0.000000D+00 E= 2.596037D+00 + MO Center= -6.1D-17, 1.1D-16, -5.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.887663 1 Ne dyy 14 -0.533664 1 Ne dyz + 10 -0.497452 1 Ne dxx 11 -0.480467 1 Ne dxy + 15 -0.390212 1 Ne dzz 12 -0.330175 1 Ne dxz + + Vector 15 Occ=0.000000D+00 E= 4.747571D+00 + MO Center= 1.1D-17, 3.8D-18, 2.2D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.661142 1 Ne s 10 -1.418434 1 Ne dxx + 13 -1.418434 1 Ne dyy 15 -1.418434 1 Ne dzz + 1 -0.439693 1 Ne s 2 0.387388 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 10 + overlap 1.000 1.000 0.990 0.886 0.896 0.999 0.948 0.949 1.000 0.616 + alpha 11 12 13 14 15 + beta 14 10 11 13 15 + overlap 0.894 0.657 0.753 0.688 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.13E-4 2.13E-4 2.13E-4 4.26E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.77E-2 1.80E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.40E-2 5.82E-2 6.20E-2 6.21E-2 6.21E-2 6.21E-2 1.24E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 9.00E-3 1.02E-2 1.20E-2 9.64E-3 9.86E-3 1.02E-2 2.04E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.00E-2 1.20E-2 1.30E-2 1.24E-2 1.27E-2 1.31E-2 2.61E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 6.00E-3 6.25E-3 7.00E-3 6.01E-3 6.21E-3 6.65E-3 1.33E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.10E-2 1.27E-2 1.50E-2 1.30E-2 1.35E-2 1.42E-2 2.84E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.19E-4 5.20E-4 5.21E-4 4.74E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.62E-5 3.74E-5 7.49E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.90E-4 8.91E-4 8.93E-4 8.93E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.16E-3 3.16E-3 3.16E-3 6.32E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.40E-2 5.82E-2 6.20E-2 6.27E-2 6.27E-2 6.27E-2 1.25E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 1.87E-3 1.93E-3 1.95E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.50E-3 8.00E-3 8.08E-3 8.12E-3 8.13E-3 8.13E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.70E-2 9.10E-2 9.60E-2 9.75E-2 9.75E-2 9.75E-2 9.75E-2 0.0 0.0 0.0 +dft:total 1 1 1 9.40E-2 9.77E-2 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F T T F 0.000000 1.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -23273,12 +39234,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + RPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -23290,7 +39252,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23305,7 +39267,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -23314,17 +39276,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 RPBE (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -23333,172 +39290,413 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 8.5 + Time prior to 1st pass: 8.5 - Time after variat. SCF: 41.9 - Time prior to 1st pass: 41.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9228817088 -1.29D+02 6.55D-03 6.22D-02 42.0 - d= 0,ls=0.0,diis 2 -128.9231065622 -2.25D-04 4.69D-03 1.16D-02 42.1 - d= 0,ls=0.0,diis 3 -128.9234656893 -3.59D-04 2.03D-03 6.46D-03 42.2 - d= 0,ls=0.0,diis 4 -128.9239331260 -4.67D-04 7.07D-06 7.50D-08 42.2 - d= 0,ls=0.0,diis 5 -128.9239331316 -5.57D-09 3.89D-08 2.65D-12 42.3 + d= 0,ls=0.0,diis 1 -128.9228817082 -1.29D+02 3.27D-03 1.56D-02 8.5 + 3.27D-03 1.56D-02 + d= 0,ls=0.0,diis 2 -128.9231065616 -2.25D-04 2.35D-03 2.90D-03 8.5 + 2.35D-03 2.90D-03 + d= 0,ls=0.0,diis 3 -128.9234656891 -3.59D-04 1.01D-03 1.61D-03 8.5 + 1.01D-03 1.61D-03 + d= 0,ls=0.0,diis 4 -128.9239331258 -4.67D-04 3.53D-06 1.88D-08 8.5 + 3.53D-06 1.88D-08 + d= 0,ls=0.0,diis 5 -128.9239331314 -5.57D-09 1.95D-08 6.63D-13 8.5 + 1.95D-08 6.63D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.923933131590 - One electron energy = -182.360027281037 - Coulomb energy = 65.888199035076 - Exchange-Corr. energy = -12.452104885628 + Total DFT energy = -128.923933131396 + One electron energy = -182.360027280717 + Coulomb energy = 65.888199034898 + Exchange-Corr. energy = -12.452104885577 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999374122 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.050528D+01 - MO Center= 4.6D-19, -1.4D-18, 1.3D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.050528D+01 + MO Center= -1.4D-18, -3.5D-18, -1.6D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999341 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.326457D+00 - MO Center= 4.6D-17, -7.1D-18, -3.5D-18, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.326457D+00 + MO Center= 1.9D-17, 1.5D-17, 6.0D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.569455 1 Ne s 3 0.518916 1 Ne s 1 -0.259107 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-4.787702D-01 - MO Center= -9.8D-18, 3.7D-17, -3.4D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-4.787702D-01 + MO Center= 6.5D-17, -3.3D-17, -6.7D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.668553 1 Ne pz 4 0.415693 1 Ne px - 9 0.276389 1 Ne pz 7 0.171854 1 Ne px - 5 -0.158973 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-4.787702D-01 - MO Center= -7.5D-17, 4.7D-17, 3.2D-17, r^2= 3.5D-01 + 6 0.540956 1 Ne pz 5 0.424982 1 Ne py + 4 -0.414480 1 Ne px 9 0.223639 1 Ne pz + 8 0.175694 1 Ne py 7 -0.171352 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-4.787702D-01 + MO Center= -1.4D-17, 4.4D-17, -4.0D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.610928 1 Ne px 6 -0.444605 1 Ne pz - 5 -0.272267 1 Ne py 7 0.252567 1 Ne px - 9 -0.183806 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-4.787702D-01 - MO Center= -4.2D-17, -3.5D-17, -4.2D-19, r^2= 3.5D-01 + 5 0.558378 1 Ne py 6 -0.556439 1 Ne pz + 8 0.230842 1 Ne py 9 -0.230040 1 Ne pz + 4 -0.153706 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-4.787702D-01 + MO Center= -1.2D-16, -7.2D-17, 1.9D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.738671 1 Ne py 4 0.314646 1 Ne px - 8 0.305377 1 Ne py - + 4 0.670535 1 Ne px 5 0.390692 1 Ne py + 7 0.277209 1 Ne px 6 0.206830 1 Ne pz + 8 0.161518 1 Ne py + Vector 6 Occ=0.000000D+00 E= 7.890595D-01 - MO Center= -4.0D-16, 7.5D-16, 3.4D-16, r^2= 1.1D+00 + MO Center= 9.9D-17, -1.9D-16, -2.4D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.857962 1 Ne py 5 -0.629043 1 Ne py - 7 -0.483682 1 Ne px 9 0.431739 1 Ne pz - 4 0.354627 1 Ne px 6 -0.316543 1 Ne pz - + 8 1.067346 1 Ne py 5 -0.782559 1 Ne py + Vector 7 Occ=0.000000D+00 E= 7.890595D-01 - MO Center= 2.1D-16, 3.4D-16, -4.4D-16, r^2= 1.1D+00 + MO Center= 6.5D-17, 3.4D-17, -7.3D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.811930 1 Ne pz 8 -0.608977 1 Ne py - 6 -0.595292 1 Ne pz 5 0.446491 1 Ne py - 7 -0.355477 1 Ne px 4 0.260629 1 Ne px - + 7 0.810535 1 Ne px 9 -0.705738 1 Ne pz + 4 -0.594269 1 Ne px 6 0.517434 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 7.890595D-01 - MO Center= -4.3D-16, -9.6D-17, -2.4D-16, r^2= 1.1D+00 + MO Center= 5.3D-16, 7.5D-17, 6.2D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.892264 1 Ne px 4 -0.654192 1 Ne px - 9 0.557511 1 Ne pz 6 -0.408757 1 Ne pz - 8 0.222472 1 Ne py 5 -0.163113 1 Ne py - + 9 0.808352 1 Ne pz 7 0.698004 1 Ne px + 6 -0.592669 1 Ne pz 4 -0.511764 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.058894D+00 - MO Center= 5.1D-16, -9.7D-16, 2.6D-16, r^2= 9.2D-01 + MO Center= -5.8D-16, 5.6D-17, -5.9D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.612471 1 Ne s 2 -1.479335 1 Ne s 10 -0.540971 1 Ne dxx 13 -0.540971 1 Ne dyy 15 -0.540971 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.596086D+00 - MO Center= -6.3D-17, 1.9D-16, 2.6D-16, r^2= 4.1D-01 + MO Center= -3.4D-16, -6.4D-17, -6.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.213231 1 Ne dxz 11 1.092304 1 Ne dxy - 15 0.308138 1 Ne dzz 10 -0.265973 1 Ne dxx - + 11 1.432264 1 Ne dxy 12 -0.827145 1 Ne dxz + 14 0.507162 1 Ne dyz + Vector 11 Occ=0.000000D+00 E= 2.596086D+00 - MO Center= -2.3D-17, 7.9D-17, -4.8D-17, r^2= 4.1D-01 + MO Center= 9.9D-17, 1.7D-16, -8.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.612735 1 Ne dyz 12 -0.436301 1 Ne dxz - 11 0.401968 1 Ne dxy - + 13 0.820483 1 Ne dyy 12 0.734341 1 Ne dxz + 15 -0.599643 1 Ne dzz 14 0.418816 1 Ne dyz + 11 0.349668 1 Ne dxy 10 -0.220840 1 Ne dxx + Vector 12 Occ=0.000000D+00 E= 2.596086D+00 - MO Center= -7.2D-17, -3.1D-18, -6.5D-17, r^2= 4.1D-01 + MO Center= -8.9D-18, -9.0D-17, 4.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.033660 1 Ne dxy 12 -0.739659 1 Ne dxz - 13 0.635205 1 Ne dyy 15 -0.449974 1 Ne dzz - 14 -0.322347 1 Ne dyz 10 -0.185231 1 Ne dxx - + 14 1.561702 1 Ne dyz 11 -0.478147 1 Ne dxy + 13 -0.282169 1 Ne dyy 10 0.276218 1 Ne dxx + Vector 13 Occ=0.000000D+00 E= 2.596086D+00 - MO Center= -1.1D-17, -2.7D-17, 1.7D-17, r^2= 4.1D-01 + MO Center= 5.9D-17, 7.7D-18, 1.1D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.775495 1 Ne dxz 13 0.736056 1 Ne dyy - 11 -0.683073 1 Ne dxy 14 0.525355 1 Ne dyz - 15 -0.455612 1 Ne dzz 10 -0.280444 1 Ne dxx - + 15 -0.797064 1 Ne dzz 10 0.758379 1 Ne dxx + 12 -0.676562 1 Ne dxz 14 -0.256354 1 Ne dyz + 11 -0.229467 1 Ne dxy + Vector 14 Occ=0.000000D+00 E= 2.596086D+00 - MO Center= 9.1D-17, 5.0D-17, 5.1D-17, r^2= 4.1D-01 + MO Center= -1.3D-16, 1.1D-16, 5.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.903186 1 Ne dxx 15 -0.693520 1 Ne dzz - 12 0.434999 1 Ne dxz 11 0.332039 1 Ne dxy - 13 -0.209665 1 Ne dyy - + 12 1.139420 1 Ne dxz 11 0.738292 1 Ne dxy + 10 0.547343 1 Ne dxx 13 -0.494548 1 Ne dyy + 14 -0.250495 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 4.746824D+00 - MO Center= 3.2D-17, -3.4D-17, 1.4D-17, r^2= 5.6D-01 + MO Center= -1.9D-17, 1.1D-17, -4.9D-18, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.661083 1 Ne s 10 -1.418424 1 Ne dxx 13 -1.418424 1 Ne dyy 15 -1.418424 1 Ne dzz 1 -0.439586 1 Ne s 2 0.387399 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.050528D+01 + MO Center= -7.0D-18, 3.1D-18, -2.1D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999341 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.326457D+00 + MO Center= 4.2D-17, -6.5D-17, 6.2D-18, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.569455 1 Ne s 3 0.518916 1 Ne s + 1 -0.259107 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-4.787702D-01 + MO Center= -7.8D-17, -1.3D-17, -3.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.663596 1 Ne px 6 0.451261 1 Ne pz + 7 0.274340 1 Ne px 9 0.186558 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-4.787702D-01 + MO Center= 3.0D-17, 7.6D-18, -1.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.662284 1 Ne pz 4 -0.452402 1 Ne px + 9 0.273798 1 Ne pz 7 -0.187030 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-4.787702D-01 + MO Center= -3.4D-17, 5.5D-17, -4.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.801403 1 Ne py 8 0.331312 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 7.890595D-01 + MO Center= -4.4D-18, -4.8D-16, 4.4D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.794336 1 Ne py 9 -0.724640 1 Ne pz + 5 -0.582393 1 Ne py 6 0.531293 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 7.890595D-01 + MO Center= -2.4D-17, 9.0D-18, 9.1D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.748574 1 Ne pz 8 0.691269 1 Ne py + 6 -0.548841 1 Ne pz 5 -0.506826 1 Ne py + 7 0.343846 1 Ne px 4 -0.252102 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 7.890595D-01 + MO Center= 5.0D-16, -1.0D-16, -1.3D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.018745 1 Ne px 4 -0.746926 1 Ne px + 9 -0.266422 1 Ne pz 8 -0.218229 1 Ne py + 6 0.195336 1 Ne pz 5 0.160001 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.058894D+00 + MO Center= -4.8D-16, 4.3D-16, 7.7D-18, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.612471 1 Ne s 2 -1.479335 1 Ne s + 10 -0.540971 1 Ne dxx 13 -0.540971 1 Ne dyy + 15 -0.540971 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.596086D+00 + MO Center= -4.9D-17, -7.2D-18, -1.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.596656 1 Ne dxy 14 0.499451 1 Ne dyz + 12 -0.303119 1 Ne dxz 15 -0.181640 1 Ne dzz + + Vector 11 Occ=0.000000D+00 E= 2.596086D+00 + MO Center= -2.4D-17, -2.6D-17, 5.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.599204 1 Ne dxz 14 0.560293 1 Ne dyz + 13 0.183416 1 Ne dyy 15 -0.169729 1 Ne dzz + + Vector 12 Occ=0.000000D+00 E= 2.596086D+00 + MO Center= 1.7D-17, -3.8D-17, 2.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.809323 1 Ne dzz 13 0.781096 1 Ne dyy + 11 -0.481028 1 Ne dxy 12 -0.419488 1 Ne dxz + 14 0.246617 1 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.596086D+00 + MO Center= 1.1D-16, -7.7D-17, -2.4D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.538816 1 Ne dyz 11 -0.463834 1 Ne dxy + 12 -0.412956 1 Ne dxz 13 -0.267576 1 Ne dyy + 15 0.222641 1 Ne dzz + + Vector 14 Occ=0.000000D+00 E= 2.596086D+00 + MO Center= -2.8D-17, -6.8D-18, 3.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.997700 1 Ne dxx 13 -0.514351 1 Ne dyy + 15 -0.483349 1 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.746824D+00 + MO Center= -7.1D-18, 5.0D-19, -4.9D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.661083 1 Ne s 10 -1.418424 1 Ne dxx + 13 -1.418424 1 Ne dyy 15 -1.418424 1 Ne dzz + 1 -0.439586 1 Ne s 2 0.387399 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 8 7 9 10 + overlap 1.000 1.000 0.819 0.648 0.815 0.779 0.870 0.806 1.000 0.921 + alpha 11 12 13 14 15 + beta 11 13 14 14 15 + overlap 0.647 0.915 0.743 0.576 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.11E-4 2.14E-4 2.17E-4 4.34E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.90E-2 1.90E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.90E-2 5.97E-2 6.10E-2 6.41E-2 6.41E-2 6.41E-2 1.28E-2 0.0 0.0 0.0 +dft:xcrho 35 42 50 5.00E-3 8.25E-3 1.10E-2 9.31E-3 9.85E-3 1.06E-2 2.12E-4 0.0 0.0 0.0 +dft:tabcd 35 42 50 1.00E-2 1.30E-2 1.60E-2 1.17E-2 1.27E-2 1.34E-2 2.68E-4 0.0 0.0 0.0 +dft:ebf 35 42 50 2.00E-3 5.25E-3 9.00E-3 5.66E-3 6.16E-3 6.56E-3 1.31E-4 0.0 0.0 0.0 +dft:excf 35 42 50 1.20E-2 1.47E-2 1.80E-2 1.35E-2 1.43E-2 1.54E-2 3.08E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 5.16E-4 5.17E-4 5.20E-4 4.73E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.70E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.25E-3 3.00E-3 9.16E-4 9.17E-4 9.20E-4 9.20E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.25E-3 4.00E-3 3.16E-3 3.16E-3 3.16E-3 6.33E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.90E-2 5.97E-2 6.10E-2 6.47E-2 6.47E-2 6.47E-2 1.29E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.50E-3 2.00E-3 1.86E-3 1.93E-3 1.95E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.50E-3 8.00E-3 8.03E-3 8.07E-3 8.08E-3 8.08E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.80E-2 9.17E-2 9.60E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 +dft:total 1 1 1 9.60E-2 9.95E-2 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F T 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 T T F F F 1.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -23516,12 +39714,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PBEOP Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + OP_PBE96 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -23533,7 +39732,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23548,7 +39747,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -23557,17 +39756,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBEOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 111, 5656 (1999) doi:10.1063/1.479954) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -23576,171 +39770,416 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 8.6 + Time prior to 1st pass: 8.6 - Time after variat. SCF: 42.4 - Time prior to 1st pass: 42.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.8629515463 -1.29D+02 8.23D-03 8.71D-02 42.5 - d= 0,ls=0.0,diis 2 -128.8634251246 -4.74D-04 5.44D-03 1.45D-02 42.5 - d= 0,ls=0.0,diis 3 -128.8637640509 -3.39D-04 2.46D-03 9.62D-03 42.6 - d= 0,ls=0.0,diis 4 -128.8644561278 -6.92D-04 6.71D-06 7.70D-08 42.7 - d= 0,ls=0.0,diis 5 -128.8644561332 -5.41D-09 5.31D-08 4.22D-12 42.8 + d= 0,ls=0.0,diis 1 -128.8629515456 -1.29D+02 4.11D-03 2.18D-02 8.6 + 4.11D-03 2.18D-02 + d= 0,ls=0.0,diis 2 -128.8634251240 -4.74D-04 2.72D-03 3.64D-03 8.6 + 2.72D-03 3.64D-03 + d= 0,ls=0.0,diis 3 -128.8637640507 -3.39D-04 1.23D-03 2.40D-03 8.6 + 1.23D-03 2.40D-03 + d= 0,ls=0.0,diis 4 -128.8644561276 -6.92D-04 3.35D-06 1.93D-08 8.6 + 3.35D-06 1.93D-08 + d= 0,ls=0.0,diis 5 -128.8644561330 -5.41D-09 2.65D-08 1.06D-12 8.6 + 2.65D-08 1.06D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.864456133200 - One electron energy = -182.342806079350 - Coulomb energy = 65.867692028127 - Exchange-Corr. energy = -12.389342081976 + Total DFT energy = -128.864456133006 + One electron energy = -182.342806078772 + Coulomb energy = 65.867692027654 + Exchange-Corr. energy = -12.389342081887 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999373832 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.050748D+01 - MO Center= -2.9D-18, 5.8D-18, -2.2D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.050748D+01 + MO Center= 5.7D-18, 1.2D-17, 9.3D-20, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999085 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.315957D+00 - MO Center= 5.8D-17, 3.5D-17, 6.5D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.315957D+00 + MO Center= -9.5D-18, -7.1D-17, -1.1D-16, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.566168 1 Ne s 3 0.528303 1 Ne s 1 -0.259851 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-4.771262D-01 - MO Center= 2.6D-17, -5.2D-17, 4.1D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-4.771262D-01 + MO Center= 5.8D-17, 2.9D-17, 8.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.722471 1 Ne py 8 0.298756 1 Ne py - 4 0.267557 1 Ne px 6 -0.226735 1 Ne pz - - Vector 4 Occ=2.000000D+00 E=-4.771262D-01 - MO Center= -9.9D-18, 4.1D-17, -6.7D-17, r^2= 3.5D-01 + 6 0.723877 1 Ne pz 4 0.339269 1 Ne px + 9 0.299337 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-4.771262D-01 + MO Center= -5.4D-17, 5.8D-17, 2.7D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.531372 1 Ne pz 4 0.491003 1 Ne px - 5 -0.348598 1 Ne py 9 -0.219732 1 Ne pz - 7 0.203039 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-4.771262D-01 - MO Center= -1.6D-16, -1.0D-17, -1.5D-16, r^2= 3.5D-01 + 4 0.653705 1 Ne px 6 -0.340142 1 Ne pz + 5 -0.319270 1 Ne py 7 0.270319 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-4.771262D-01 + MO Center= 1.7D-17, 2.7D-17, 4.1D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.576446 1 Ne px 6 0.557849 1 Ne pz - 7 0.238371 1 Ne px 9 0.230681 1 Ne pz - + 5 0.732917 1 Ne py 4 0.320198 1 Ne px + 8 0.303075 1 Ne py + Vector 6 Occ=0.000000D+00 E= 7.794397D-01 - MO Center= 5.0D-16, -4.1D-16, -1.0D-16, r^2= 1.1D+00 + MO Center= -5.6D-16, -4.9D-18, 1.6D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.812836 1 Ne px 8 -0.699622 1 Ne py - 4 -0.596004 1 Ne px 5 0.512991 1 Ne py - + 7 1.039936 1 Ne px 4 -0.762523 1 Ne px + 9 -0.258182 1 Ne pz 6 0.189309 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 7.794397D-01 - MO Center= 1.3D-15, 1.4D-15, 1.3D-15, r^2= 1.1D+00 + MO Center= -3.4D-17, 2.1D-16, 5.0D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.638514 1 Ne py 9 0.614432 1 Ne pz - 7 0.609244 1 Ne px 5 -0.468184 1 Ne py - 6 -0.450526 1 Ne pz 4 -0.446722 1 Ne px - + 8 1.056434 1 Ne py 5 -0.774620 1 Ne py + 9 0.196054 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 7.794397D-01 - MO Center= -2.9D-16, -3.8D-16, 6.4D-16, r^2= 1.1D+00 + MO Center= -5.7D-17, 5.1D-17, -2.3D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.879004 1 Ne pz 6 -0.644521 1 Ne pz - 8 -0.509149 1 Ne py 5 0.373328 1 Ne py - 7 -0.352879 1 Ne px 4 0.258745 1 Ne px - + 9 1.025334 1 Ne pz 6 -0.751816 1 Ne pz + 7 0.270226 1 Ne px 4 -0.198140 1 Ne px + 8 -0.179089 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.051325D+00 - MO Center= -1.5D-15, -5.9D-16, -1.9D-15, r^2= 9.2D-01 + MO Center= 5.4D-16, -2.0D-16, 1.8D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.615357 1 Ne s 2 -1.480141 1 Ne s 10 -0.543213 1 Ne dxx 13 -0.543213 1 Ne dyy 15 -0.543213 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.607002D+00 - MO Center= -2.2D-16, -1.6D-16, 9.5D-17, r^2= 4.1D-01 + MO Center= 3.0D-17, 5.1D-17, -1.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.950087 1 Ne dxy 12 0.854840 1 Ne dxz - 13 0.588904 1 Ne dyy 15 -0.556289 1 Ne dzz - 14 0.227869 1 Ne dyz - + 14 1.156318 1 Ne dyz 13 -0.651501 1 Ne dyy + 10 0.603462 1 Ne dxx 11 0.218575 1 Ne dxy + 12 0.182473 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.607002D+00 - MO Center= -1.2D-16, 1.8D-17, -1.2D-16, r^2= 4.1D-01 + MO Center= 7.9D-18, 1.9D-17, 7.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.076279 1 Ne dxy 15 0.726458 1 Ne dzz - 10 -0.500923 1 Ne dxx 14 0.417779 1 Ne dyz - 13 -0.225535 1 Ne dyy - + 14 1.169292 1 Ne dyz 10 -0.667169 1 Ne dxx + 13 0.518229 1 Ne dyy 11 0.293720 1 Ne dxy + 12 0.273433 1 Ne dxz + Vector 12 Occ=0.000000D+00 E= 2.607002D+00 - MO Center= 4.1D-17, 2.3D-17, -4.0D-17, r^2= 4.1D-01 + MO Center= 1.9D-16, 6.6D-17, -3.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.051956 1 Ne dxz 11 -0.760291 1 Ne dxy - 10 -0.622939 1 Ne dxx 15 0.379050 1 Ne dzz - 14 -0.364581 1 Ne dyz 13 0.243890 1 Ne dyy - + 12 1.304976 1 Ne dxz 11 -0.989010 1 Ne dxy + 15 0.316872 1 Ne dzz 13 -0.186862 1 Ne dyy + Vector 13 Occ=0.000000D+00 E= 2.607002D+00 - MO Center= -1.0D-16, -1.6D-17, -7.2D-17, r^2= 4.1D-01 + MO Center= -4.1D-17, 3.1D-17, 5.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.056284 1 Ne dxz 13 -0.690755 1 Ne dyy - 10 0.568538 1 Ne dxx 14 0.502576 1 Ne dyz - + 11 1.277687 1 Ne dxy 12 0.541834 1 Ne dxz + 14 -0.521463 1 Ne dyz 15 0.512358 1 Ne dzz + 13 -0.316339 1 Ne dyy 10 -0.196019 1 Ne dxx + Vector 14 Occ=0.000000D+00 E= 2.607002D+00 - MO Center= -4.1D-17, 7.8D-17, 6.0D-17, r^2= 4.1D-01 + MO Center= 4.4D-17, 1.8D-17, -1.2D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.545327 1 Ne dyz 11 -0.599884 1 Ne dxy - 13 0.256325 1 Ne dyy 12 -0.197187 1 Ne dxz - 10 -0.191635 1 Ne dxx - + 12 0.946251 1 Ne dxz 15 -0.782682 1 Ne dzz + 11 0.505301 1 Ne dxy 13 0.414725 1 Ne dyy + 10 0.367957 1 Ne dxx + Vector 15 Occ=0.000000D+00 E= 4.746544D+00 - MO Center= -1.8D-18, 8.4D-18, 6.2D-18, r^2= 5.6D-01 + MO Center= -1.4D-19, -9.3D-18, -2.6D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.656401 1 Ne s 10 -1.417572 1 Ne dxx 13 -1.417572 1 Ne dyy 15 -1.417572 1 Ne dzz 1 -0.439726 1 Ne s 2 0.389124 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.050748D+01 + MO Center= -6.9D-18, 3.3D-18, -7.1D-20, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999085 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.315957D+00 + MO Center= -1.6D-17, -2.2D-17, -3.8D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.566168 1 Ne s 3 0.528303 1 Ne s + 1 -0.259851 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-4.771262D-01 + MO Center= 5.6D-17, -3.6D-17, -5.9D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.658707 1 Ne py 6 -0.363797 1 Ne pz + 4 -0.280566 1 Ne px 8 0.272388 1 Ne py + 9 -0.150437 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-4.771262D-01 + MO Center= 6.6D-17, 5.0D-17, 7.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.613076 1 Ne pz 5 0.449146 1 Ne py + 4 0.259549 1 Ne px 9 0.253519 1 Ne pz + 8 0.185730 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-4.771262D-01 + MO Center= 1.6D-17, -2.0D-17, 4.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.706313 1 Ne px 6 -0.369797 1 Ne pz + 7 0.292074 1 Ne px 9 -0.152918 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 7.794397D-01 + MO Center= -4.1D-16, 1.1D-16, 1.2D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.031788 1 Ne px 4 -0.756548 1 Ne px + 9 -0.255652 1 Ne pz 6 0.187454 1 Ne pz + 8 -0.162667 1 Ne py + + Vector 7 Occ=0.000000D+00 E= 7.794397D-01 + MO Center= -3.9D-17, 3.5D-16, -4.8D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.833687 1 Ne pz 8 -0.671742 1 Ne py + 6 -0.611293 1 Ne pz 5 0.492548 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 7.794397D-01 + MO Center= 2.0D-16, 4.8D-16, 3.6D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.823836 1 Ne py 9 0.629295 1 Ne pz + 5 -0.604070 1 Ne py 6 -0.461425 1 Ne pz + 7 0.285806 1 Ne px 4 -0.209565 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.051325D+00 + MO Center= 3.4D-16, -8.8D-16, 1.5D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.615357 1 Ne s 2 -1.480141 1 Ne s + 10 -0.543213 1 Ne dxx 13 -0.543213 1 Ne dyy + 15 -0.543213 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.607002D+00 + MO Center= 3.5D-17, -2.7D-16, -1.6D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.361724 1 Ne dxy 12 1.002275 1 Ne dxz + 14 0.309395 1 Ne dyz + + Vector 11 Occ=0.000000D+00 E= 2.607002D+00 + MO Center= 6.3D-18, -2.1D-16, -1.4D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.617301 1 Ne dyz 12 -0.428462 1 Ne dxz + 10 -0.233707 1 Ne dxx 13 0.211616 1 Ne dyy + + Vector 12 Occ=0.000000D+00 E= 2.607002D+00 + MO Center= 1.4D-17, -4.0D-17, 1.5D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.934745 1 Ne dxx 15 -0.559843 1 Ne dzz + 14 0.413765 1 Ne dyz 11 -0.391155 1 Ne dxy + 13 -0.374902 1 Ne dyy + + Vector 13 Occ=0.000000D+00 E= 2.607002D+00 + MO Center= -1.4D-16, -9.2D-17, 1.0D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.299489 1 Ne dxz 11 -0.989105 1 Ne dxy + 13 0.292687 1 Ne dyy 10 -0.252126 1 Ne dxx + 14 0.176759 1 Ne dyz + + Vector 14 Occ=0.000000D+00 E= 2.607002D+00 + MO Center= -9.0D-18, -1.7D-17, -3.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.853002 1 Ne dyy 15 -0.818532 1 Ne dzz + 12 -0.320697 1 Ne dxz 14 -0.293543 1 Ne dyz + + Vector 15 Occ=0.000000D+00 E= 4.746544D+00 + MO Center= -1.3D-17, -3.8D-17, -1.5D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.656401 1 Ne s 10 -1.417572 1 Ne dxx + 13 -1.417572 1 Ne dyy 15 -1.417572 1 Ne dzz + 1 -0.439726 1 Ne s 2 0.389124 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.4s wall: 0.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 8 7 9 12 + overlap 1.000 1.000 0.771 0.863 0.650 0.972 0.848 0.867 1.000 0.661 + alpha 11 12 13 14 15 + beta 11 13 10 10 15 + overlap 0.767 0.861 0.647 0.629 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.14E-4 2.15E-4 2.15E-4 4.31E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.10E-2 5.22E-2 5.30E-2 5.44E-2 5.44E-2 5.44E-2 1.09E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 8.00E-3 9.25E-3 1.00E-2 9.59E-3 9.89E-3 1.03E-2 2.06E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.00E-2 1.25E-2 1.50E-2 1.22E-2 1.27E-2 1.34E-2 2.68E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 5.00E-3 5.75E-3 7.00E-3 6.06E-3 6.18E-3 6.29E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 30 42 50 4.00E-3 5.50E-3 8.00E-3 5.96E-3 6.15E-3 6.49E-3 1.30E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 5.23E-4 5.25E-4 5.27E-4 4.79E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.84E-5 4.01E-5 4.24E-5 8.49E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 8.95E-4 8.97E-4 8.99E-4 8.99E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.15E-3 3.15E-3 3.15E-3 6.30E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.10E-2 5.22E-2 5.30E-2 5.50E-2 5.50E-2 5.50E-2 1.10E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 2.50E-4 9.99E-4 1.87E-3 1.93E-3 1.95E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 5.75E-3 8.00E-3 8.11E-3 8.15E-3 8.16E-3 8.16E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.90E-2 8.37E-2 8.80E-2 9.04E-2 9.04E-2 9.04E-2 9.04E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.30E-2 9.10E-2 9.70E-2 9.90E-2 9.90E-2 9.90E-2 9.90E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F T 0.000000 0.000000 + 26 F F T T F 0.000000 0.720000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 T T F F F 1.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -23758,12 +40197,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PW6B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + PW6B95 GGA Exchange Functional 0.720 + PW6B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -23775,7 +40216,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23790,7 +40231,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -23799,18 +40240,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 PW6B95 (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -23819,164 +40254,413 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 8.7 + Time prior to 1st pass: 8.7 - Time after variat. SCF: 42.8 - Time prior to 1st pass: 42.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -129.0738440356 -1.29D+02 3.88D-03 2.56D-02 42.9 - d= 0,ls=0.0,diis 2 -129.0742179027 -3.74D-04 7.12D-04 2.16D-04 43.0 - d= 0,ls=0.0,diis 3 -129.0742189185 -1.02D-06 3.58D-04 2.05D-04 43.1 - d= 0,ls=0.0,diis 4 -129.0742334962 -1.46D-05 3.23D-06 3.07D-09 43.2 - d= 0,ls=0.0,diis 5 -129.0742334966 -3.46D-10 2.90D-07 1.45D-10 43.4 + d= 0,ls=0.0,diis 1 -129.0738440344 -1.29D+02 1.94D-03 6.41D-03 8.7 + 1.94D-03 6.41D-03 + d= 0,ls=0.0,diis 2 -129.0742179015 -3.74D-04 3.56D-04 5.40D-05 8.7 + 3.56D-04 5.40D-05 + d= 0,ls=0.0,diis 3 -129.0742189174 -1.02D-06 1.79D-04 5.13D-05 8.7 + 1.79D-04 5.13D-05 + d= 0,ls=0.0,diis 4 -129.0742334951 -1.46D-05 1.62D-06 7.67D-10 8.7 + 1.62D-06 7.67D-10 + d= 0,ls=0.0,diis 5 -129.0742334954 -3.45D-10 1.45D-07 3.62D-11 8.7 + 1.45D-07 3.62D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -129.074233496567 - One electron energy = -182.517575721470 - Coulomb energy = 66.070461111444 - Exchange-Corr. energy = -12.627118886541 + Total DFT energy = -129.074233495416 + One electron energy = -182.517575733794 + Coulomb energy = 66.070461125727 + Exchange-Corr. energy = -12.627118887348 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999390918 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.117654D+01 - MO Center= 6.0D-19, 7.4D-20, -5.8D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.117654D+01 + MO Center= -6.9D-18, -1.1D-17, 6.9D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999741 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.497830D+00 - MO Center= -1.2D-16, -3.0D-17, -8.6D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.497830D+00 + MO Center= 1.9D-18, 1.0D-16, 6.5D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.571344 1 Ne s 3 0.516968 1 Ne s 1 -0.258908 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-5.952487D-01 - MO Center= 2.4D-16, 1.0D-16, 7.8D-18, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-5.952487D-01 + MO Center= 4.2D-17, -5.0D-17, -3.7D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.750682 1 Ne px 7 0.304895 1 Ne px - 5 0.290245 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-5.952487D-01 - MO Center= 1.1D-17, -4.7D-17, 2.0D-16, r^2= 3.5D-01 + 4 0.692476 1 Ne px 5 -0.365092 1 Ne py + 7 0.281255 1 Ne px 6 -0.193673 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-5.952487D-01 + MO Center= -2.3D-17, -4.1D-17, 4.1D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.803234 1 Ne pz 9 0.326240 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-5.952487D-01 - MO Center= -3.0D-17, 3.7D-18, -5.3D-17, r^2= 3.5D-01 + 5 0.618943 1 Ne py 6 -0.479931 1 Ne pz + 8 0.251389 1 Ne py 9 -0.194928 1 Ne pz + 4 0.192095 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-5.952487D-01 + MO Center= -5.4D-17, -1.7D-17, -4.3D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.751815 1 Ne py 8 0.305356 1 Ne py - 4 -0.287260 1 Ne px - + 6 0.618451 1 Ne pz 4 0.365924 1 Ne px + 5 0.365981 1 Ne py 9 0.251189 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 8.511607D-01 - MO Center= -1.2D-15, 1.0D-16, -5.9D-17, r^2= 1.1D+00 + MO Center= 5.8D-17, 2.1D-16, -2.3D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.070981 1 Ne px 4 -0.780877 1 Ne px - + 9 0.795368 1 Ne pz 8 -0.707243 1 Ne py + 6 -0.579921 1 Ne pz 5 0.515667 1 Ne py + 7 -0.163121 1 Ne px + Vector 7 Occ=0.000000D+00 E= 8.511607D-01 - MO Center= -4.3D-17, -8.0D-16, -2.9D-16, r^2= 1.1D+00 + MO Center= -1.0D-17, 3.6D-16, 3.2D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.002109 1 Ne py 5 -0.730661 1 Ne py - 9 0.380046 1 Ne pz 6 -0.277100 1 Ne pz - + 8 0.802770 1 Ne py 9 0.717402 1 Ne pz + 5 -0.585318 1 Ne py 6 -0.523075 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 8.511607D-01 - MO Center= 3.2D-17, 2.3D-17, -9.1D-17, r^2= 1.1D+00 + MO Center= 2.2D-16, -2.6D-17, 2.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.007459 1 Ne pz 6 -0.734562 1 Ne pz - 8 -0.377863 1 Ne py 5 0.275509 1 Ne py - + 7 1.064189 1 Ne px 4 -0.775925 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.117833D+00 - MO Center= 1.2D-15, 5.4D-16, 3.1D-16, r^2= 9.3D-01 + MO Center= -2.2D-16, -4.9D-16, -1.8D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.631416 1 Ne s 2 -1.475959 1 Ne s 10 -0.550764 1 Ne dxx 13 -0.550764 1 Ne dyy 15 -0.550764 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.702851D+00 - MO Center= -1.3D-16, -2.5D-17, -4.2D-17, r^2= 4.1D-01 + MO Center= -5.1D-17, -2.7D-17, -1.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.898923 1 Ne dyz 12 0.864329 1 Ne dxz - 15 0.672057 1 Ne dzz 13 -0.453264 1 Ne dyy - 10 -0.218793 1 Ne dxx 11 0.186859 1 Ne dxy - + 14 1.566618 1 Ne dyz 10 -0.391396 1 Ne dxx + 13 0.269455 1 Ne dyy 11 0.242143 1 Ne dxy + Vector 11 Occ=0.000000D+00 E= 2.702851D+00 - MO Center= 9.0D-17, 8.3D-17, 8.7D-18, r^2= 4.1D-01 + MO Center= -8.7D-17, -1.2D-16, 1.0D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.448998 1 Ne dxy 14 0.688585 1 Ne dyz - 12 -0.548403 1 Ne dxz 15 -0.204328 1 Ne dzz - + 12 0.852683 1 Ne dxz 11 -0.767281 1 Ne dxy + 10 -0.624250 1 Ne dxx 13 0.620779 1 Ne dyy + 14 -0.366164 1 Ne dyz + Vector 12 Occ=0.000000D+00 E= 2.702851D+00 - MO Center= -7.7D-17, 9.5D-17, 1.5D-16, r^2= 4.1D-01 + MO Center= -1.6D-16, -1.2D-16, 2.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.112178 1 Ne dxz 14 -0.986260 1 Ne dyz - 11 0.848743 1 Ne dxy 13 0.151735 1 Ne dyy - + 12 0.958412 1 Ne dxz 11 -0.821263 1 Ne dxy + 13 -0.591080 1 Ne dyy 14 0.553422 1 Ne dyz + 10 0.410183 1 Ne dxx 15 0.180897 1 Ne dzz + Vector 13 Occ=0.000000D+00 E= 2.702851D+00 - MO Center= -4.6D-17, -8.1D-17, 1.8D-16, r^2= 4.1D-01 + MO Center= 1.3D-16, -3.9D-17, 1.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.861982 1 Ne dyz 12 0.793863 1 Ne dxz - 15 -0.624400 1 Ne dzz 13 0.591970 1 Ne dyy - 11 -0.379551 1 Ne dxy - + 11 1.280687 1 Ne dxy 12 1.071674 1 Ne dxz + 15 0.239072 1 Ne dzz 14 -0.199650 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.702851D+00 - MO Center= -5.0D-18, -3.0D-17, 5.2D-18, r^2= 4.1D-01 + MO Center= -1.6D-17, 1.9D-17, -4.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.968781 1 Ne dxx 13 -0.639491 1 Ne dyy - 15 -0.329290 1 Ne dzz 12 0.291604 1 Ne dxz - + 15 0.946171 1 Ne dzz 10 -0.524616 1 Ne dxx + 12 -0.447382 1 Ne dxz 13 -0.421555 1 Ne dyy + 14 -0.255922 1 Ne dyz 11 -0.194972 1 Ne dxy + Vector 15 Occ=0.000000D+00 E= 4.884471D+00 - MO Center= -2.4D-18, -1.0D-17, -2.1D-17, r^2= 5.6D-01 + MO Center= -3.8D-17, 1.2D-17, 5.4D-19, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.642732 1 Ne s 10 -1.414649 1 Ne dxx 13 -1.414649 1 Ne dyy 15 -1.414649 1 Ne dzz 1 -0.438842 1 Ne s 2 0.397381 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.117654D+01 + MO Center= -1.4D-18, 2.8D-18, 5.8D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999741 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.497830D+00 + MO Center= -7.0D-18, -6.4D-17, -6.2D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.571344 1 Ne s 3 0.516968 1 Ne s + 1 -0.258908 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-5.952487D-01 + MO Center= 4.3D-17, 1.6D-17, -6.0D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.662567 1 Ne px 5 0.447862 1 Ne py + 7 0.269107 1 Ne px 8 0.181903 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-5.952487D-01 + MO Center= -5.0D-17, 6.3D-17, 4.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.640526 1 Ne py 4 -0.385683 1 Ne px + 6 0.302158 1 Ne pz 8 0.260155 1 Ne py + 7 -0.156648 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-5.952487D-01 + MO Center= 6.8D-17, -1.9D-17, 1.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.740457 1 Ne pz 9 0.300742 1 Ne pz + 4 0.250156 1 Ne px 5 -0.198671 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.511607D-01 + MO Center= 1.3D-17, 1.5D-17, 1.6D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.061815 1 Ne py 5 -0.774193 1 Ne py + + Vector 7 Occ=0.000000D+00 E= 8.511607D-01 + MO Center= -2.8D-16, 7.2D-18, -3.6D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.818420 1 Ne pz 7 0.699714 1 Ne px + 6 -0.596729 1 Ne pz 4 -0.510177 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.511607D-01 + MO Center= -1.2D-17, -2.7D-17, 1.7D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.807092 1 Ne px 9 -0.689966 1 Ne pz + 4 -0.588469 1 Ne px 6 0.503070 1 Ne pz + 8 0.178775 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.117833D+00 + MO Center= 2.4D-16, -2.6D-17, 3.4D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.631416 1 Ne s 2 -1.475959 1 Ne s + 10 -0.550764 1 Ne dxx 13 -0.550764 1 Ne dyy + 15 -0.550764 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.702851D+00 + MO Center= -8.0D-17, -3.4D-17, 3.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.193404 1 Ne dyz 11 -0.961001 1 Ne dxy + 12 0.582001 1 Ne dxz 13 0.286079 1 Ne dyy + 15 -0.273438 1 Ne dzz + + Vector 11 Occ=0.000000D+00 E= 2.702851D+00 + MO Center= -4.1D-19, 7.9D-17, 2.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.344258 1 Ne dxy 14 0.896069 1 Ne dyz + 12 0.579081 1 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.702851D+00 + MO Center= 4.4D-18, 3.2D-17, 6.8D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.284756 1 Ne dxz 14 -0.820413 1 Ne dyz + 15 -0.417826 1 Ne dzz 10 0.404207 1 Ne dxx + + Vector 13 Occ=0.000000D+00 E= 2.702851D+00 + MO Center= -4.5D-17, -4.1D-17, 2.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.863906 1 Ne dzz 12 0.758483 1 Ne dxz + 13 -0.480562 1 Ne dyy 11 -0.411516 1 Ne dxy + 10 -0.383344 1 Ne dxx + + Vector 14 Occ=0.000000D+00 E= 2.702851D+00 + MO Center= -1.1D-16, -1.2D-17, 2.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.827410 1 Ne dxx 13 -0.817808 1 Ne dyy + 11 -0.316339 1 Ne dxy 12 -0.316302 1 Ne dxz + 14 0.304733 1 Ne dyz + + Vector 15 Occ=0.000000D+00 E= 4.884471D+00 + MO Center= -7.4D-19, -1.1D-17, -4.1D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.642732 1 Ne s 10 -1.414649 1 Ne dxx + 13 -1.414649 1 Ne dyy 15 -1.414649 1 Ne dzz + 1 -0.438842 1 Ne s 2 0.397381 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.6s wall: 0.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 8 6 7 9 12 + overlap 1.000 1.000 0.860 0.698 0.733 0.696 0.805 0.720 1.000 0.598 + alpha 11 12 13 14 15 + beta 14 14 11 13 15 + overlap 0.729 0.589 0.737 0.735 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.18E-4 2.20E-4 2.21E-4 4.42E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.70E-2 7.82E-2 8.00E-2 8.25E-2 8.25E-2 8.25E-2 1.65E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 1.80E-2 2.12E-2 2.40E-2 2.18E-2 2.25E-2 2.35E-2 4.71E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.40E-2 1.52E-2 1.70E-2 1.47E-2 1.51E-2 1.56E-2 3.12E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 5.00E-3 6.00E-3 7.00E-3 5.97E-3 6.18E-3 6.41E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.70E-2 1.87E-2 2.00E-2 1.78E-2 1.85E-2 1.92E-2 3.83E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 5.23E-4 5.25E-4 5.27E-4 4.79E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.78E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 8.96E-4 8.98E-4 9.01E-4 9.01E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 3.14E-3 3.14E-3 3.14E-3 6.28E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.80E-2 7.92E-2 8.10E-2 8.31E-2 8.31E-2 8.31E-2 1.66E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 1.89E-3 1.94E-3 1.96E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.00E-3 8.00E-3 7.98E-3 8.01E-3 8.02E-3 8.02E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.460000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F T 0.000000 0.000000 + 27 F F T T F 0.000000 0.540000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 T T F F F 1.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -23994,12 +40678,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PWB6K Method XC Functional + Hartree-Fock (Exact) Exchange 0.460 + PWB6K GGA Exchange Functional 0.540 + PWB6K Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -24011,7 +40697,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -24026,7 +40712,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -24035,18 +40721,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.46000000 Hartree-Fock Exchange - 1.00000000 PWB6K (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -24055,165 +40735,409 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 8.8 + Time prior to 1st pass: 8.8 - Time after variat. SCF: 43.4 - Time prior to 1st pass: 43.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -129.0084130358 -1.29D+02 2.28D-03 1.29D-02 43.5 - d= 0,ls=0.0,diis 2 -129.0085869136 -1.74D-04 2.05D-04 1.38D-05 43.6 - d= 0,ls=0.0,diis 3 -129.0085874668 -5.53D-07 6.03D-05 4.65D-06 43.7 - d= 0,ls=0.0,diis 4 -129.0085878029 -3.36D-07 7.76D-06 7.99D-08 43.8 + d= 0,ls=0.0,diis 1 -129.0084130349 -1.29D+02 1.14D-03 3.23D-03 8.8 + 1.14D-03 3.23D-03 + d= 0,ls=0.0,diis 2 -129.0085869127 -1.74D-04 1.03D-04 3.46D-06 8.8 + 1.03D-04 3.46D-06 + d= 0,ls=0.0,diis 3 -129.0085874660 -5.53D-07 3.02D-05 1.16D-06 8.8 + 3.02D-05 1.16D-06 + d= 0,ls=0.0,diis 4 -129.0085878020 -3.36D-07 3.88D-06 2.00D-08 8.8 + 3.88D-06 2.00D-08 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -129.008587802858 - One electron energy = -182.559563098035 - Coulomb energy = 66.119572819087 - Exchange-Corr. energy = -12.568597523910 + Total DFT energy = -129.008587801982 + One electron energy = -182.559563106691 + Coulomb energy = 66.119572829182 + Exchange-Corr. energy = -12.568597524473 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999394518 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.156989D+01 - MO Center= 3.7D-19, 4.4D-18, -2.7D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.156989D+01 + MO Center= -6.8D-19, -2.9D-18, 1.9D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999914 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.613598D+00 - MO Center= 7.2D-17, -1.9D-17, 4.7D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.613598D+00 + MO Center= -1.7D-17, 3.2D-17, 2.9D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.573961 1 Ne s 3 0.509123 1 Ne s 1 -0.258440 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-6.670750D-01 - MO Center= -1.1D-17, 4.9D-17, 2.1D-18, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-6.670750D-01 + MO Center= 4.1D-17, 2.5D-17, -1.6D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.581893 1 Ne px 6 0.523771 1 Ne pz - 7 0.235454 1 Ne px 9 0.211935 1 Ne pz - 5 -0.196227 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-6.670750D-01 - MO Center= -2.9D-17, -1.6D-17, 9.8D-17, r^2= 3.5D-01 + 6 0.801413 1 Ne pz 9 0.324279 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-6.670750D-01 + MO Center= -1.5D-17, -2.4D-17, 1.9D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.593990 1 Ne pz 4 0.545510 1 Ne px - 9 -0.240348 1 Ne pz 7 0.220732 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-6.670750D-01 - MO Center= -7.1D-17, -6.1D-18, -4.2D-17, r^2= 3.5D-01 + 5 0.784543 1 Ne py 8 0.317453 1 Ne py + 4 0.185088 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-6.670750D-01 + MO Center= -1.4D-17, 3.3D-17, -1.1D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.782241 1 Ne py 8 0.316521 1 Ne py - 6 0.155823 1 Ne pz - + 4 0.779996 1 Ne px 7 0.315613 1 Ne px + 5 -0.188534 1 Ne py + Vector 6 Occ=0.000000D+00 E= 9.021992D-01 - MO Center= 1.3D-17, -3.4D-17, -1.4D-17, r^2= 1.1D+00 + MO Center= 2.7D-16, -5.6D-16, 1.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.062960 1 Ne px 4 -0.774120 1 Ne px - + 8 0.944859 1 Ne py 5 -0.688111 1 Ne py + 7 -0.490643 1 Ne px 4 0.357320 1 Ne px + 9 -0.162915 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 9.021992D-01 - MO Center= 3.2D-17, -7.7D-16, -4.9D-16, r^2= 1.1D+00 + MO Center= -1.1D-16, -3.1D-17, 4.9D-18, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.888631 1 Ne py 5 -0.647161 1 Ne py - 9 0.608497 1 Ne pz 6 -0.443149 1 Ne pz - + 7 0.957886 1 Ne px 4 -0.697597 1 Ne px + 8 0.475049 1 Ne py 5 -0.345963 1 Ne py + Vector 8 Occ=0.000000D+00 E= 9.021992D-01 - MO Center= 1.1D-16, 3.3D-16, -5.8D-16, r^2= 1.1D+00 + MO Center= 3.9D-17, 1.5D-16, 5.6D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.876179 1 Ne pz 6 -0.638093 1 Ne pz - 8 -0.601908 1 Ne py 5 0.438350 1 Ne py - 7 -0.173345 1 Ne px - + 9 1.056729 1 Ne pz 6 -0.769581 1 Ne pz + 8 0.203961 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.166885D+00 - MO Center= -2.3D-16, 3.1D-16, 1.0D-15, r^2= 9.3D-01 + MO Center= -2.2D-16, 4.8D-16, -6.3D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.644180 1 Ne s 2 -1.473015 1 Ne s 10 -0.557037 1 Ne dxx 13 -0.557037 1 Ne dyy 15 -0.557037 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.774668D+00 - MO Center= -2.8D-16, 1.3D-16, -9.8D-17, r^2= 4.1D-01 + MO Center= 8.3D-17, 8.0D-17, 4.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.580212 1 Ne dxy 14 0.649348 1 Ne dyz - 10 -0.162845 1 Ne dxx - + 14 1.234088 1 Ne dyz 11 1.117110 1 Ne dxy + 12 -0.285923 1 Ne dxz 13 -0.193925 1 Ne dyy + 10 0.189858 1 Ne dxx + Vector 11 Occ=0.000000D+00 E= 2.774668D+00 - MO Center= 1.8D-16, -2.7D-17, 2.6D-16, r^2= 4.1D-01 + MO Center= 6.6D-18, -1.9D-16, 1.3D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.716249 1 Ne dxz - + 11 0.796696 1 Ne dxy 12 -0.799034 1 Ne dxz + 13 0.613801 1 Ne dyy 10 -0.586516 1 Ne dxx + 14 -0.532753 1 Ne dyz + Vector 12 Occ=0.000000D+00 E= 2.774668D+00 - MO Center= 1.1D-16, 8.5D-17, -7.2D-18, r^2= 4.1D-01 + MO Center= 4.1D-17, 8.9D-17, 2.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.969124 1 Ne dxx 15 -0.605048 1 Ne dzz - 13 -0.364075 1 Ne dyy 14 0.223152 1 Ne dyz - 11 0.214795 1 Ne dxy 12 0.168514 1 Ne dxz - + 14 1.002670 1 Ne dyz 10 -0.597315 1 Ne dxx + 13 0.580559 1 Ne dyy 11 -0.566402 1 Ne dxy + 12 0.534426 1 Ne dxz + Vector 13 Occ=0.000000D+00 E= 2.774668D+00 - MO Center= 8.6D-18, -4.7D-17, 5.5D-18, r^2= 4.1D-01 + MO Center= 7.9D-17, 3.8D-17, 7.8D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.536331 1 Ne dyz 11 -0.653347 1 Ne dxy - 13 0.263488 1 Ne dyy 15 -0.156369 1 Ne dzz - + 12 1.411944 1 Ne dxz 11 0.890413 1 Ne dxy + 14 -0.430186 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.774668D+00 - MO Center= 1.8D-17, 2.3D-16, 1.3D-16, r^2= 4.1D-01 + MO Center= 4.0D-17, -3.6D-17, -3.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.884600 1 Ne dyy 15 -0.773973 1 Ne dzz - 14 -0.398560 1 Ne dyz 11 0.172142 1 Ne dxy - 12 -0.154719 1 Ne dxz - + 15 0.998748 1 Ne dzz 10 -0.509643 1 Ne dxx + 13 -0.489105 1 Ne dyy + Vector 15 Occ=0.000000D+00 E= 4.991077D+00 - MO Center= 1.3D-17, 6.2D-18, 7.4D-18, r^2= 5.5D-01 + MO Center= -2.4D-17, 4.6D-17, -1.7D-17, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.631489 1 Ne s 10 -1.412181 1 Ne dxx 13 -1.412181 1 Ne dyy 15 -1.412181 1 Ne dzz 1 -0.438738 1 Ne s 2 0.404476 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.156989D+01 + MO Center= -3.6D-18, -7.6D-19, -7.6D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999914 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.613598D+00 + MO Center= 4.3D-17, 1.1D-17, 1.0D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.573961 1 Ne s 3 0.509123 1 Ne s + 1 -0.258440 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-6.670750D-01 + MO Center= -1.1D-17, 3.7D-19, -9.5D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.684185 1 Ne pz 4 0.333718 1 Ne px + 9 0.276844 1 Ne pz 5 0.268261 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-6.670750D-01 + MO Center= -4.5D-17, -4.5D-18, 8.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.582020 1 Ne px 6 -0.425943 1 Ne pz + 5 0.362307 1 Ne py 7 0.235505 1 Ne px + 9 -0.172351 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-6.670750D-01 + MO Center= -2.0D-17, 3.0D-17, -1.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.669485 1 Ne py 4 -0.448693 1 Ne px + 8 0.270896 1 Ne py 7 -0.181556 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 9.021992D-01 + MO Center= 4.5D-16, -7.7D-17, -9.9D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.046105 1 Ne px 4 -0.761844 1 Ne px + 8 -0.248516 1 Ne py 5 0.180986 1 Ne py + + Vector 7 Occ=0.000000D+00 E= 9.021992D-01 + MO Center= -4.8D-17, -5.2D-16, 4.5D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.806000 1 Ne py 9 -0.698585 1 Ne pz + 5 -0.586984 1 Ne py 6 0.508757 1 Ne pz + + Vector 8 Occ=0.000000D+00 E= 9.021992D-01 + MO Center= 6.9D-17, 1.6D-16, 1.9D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.817359 1 Ne pz 8 0.669802 1 Ne py + 6 -0.595256 1 Ne pz 5 -0.487795 1 Ne py + 7 0.208137 1 Ne px 4 -0.151580 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.166885D+00 + MO Center= -3.8D-16, 5.0D-16, -4.7D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.644180 1 Ne s 2 -1.473015 1 Ne s + 10 -0.557037 1 Ne dxx 13 -0.557037 1 Ne dyy + 15 -0.557037 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.774668D+00 + MO Center= -2.6D-16, 2.3D-16, -1.7D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.238071 1 Ne dxz 14 -1.179599 1 Ne dyz + 11 -0.203053 1 Ne dxy + + Vector 11 Occ=0.000000D+00 E= 2.774668D+00 + MO Center= 3.1D-17, -4.5D-17, -2.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.934919 1 Ne dyy 11 -0.578718 1 Ne dxy + 10 -0.511408 1 Ne dxx 15 -0.423512 1 Ne dzz + 14 0.187427 1 Ne dyz + + Vector 12 Occ=0.000000D+00 E= 2.774668D+00 + MO Center= 1.7D-17, -2.3D-17, 1.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.615815 1 Ne dxy 13 0.341652 1 Ne dyy + 10 -0.207915 1 Ne dxx 14 -0.159713 1 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.774668D+00 + MO Center= -1.3D-16, -9.2D-18, -4.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.845932 1 Ne dzz 10 0.769043 1 Ne dxx + 12 -0.525318 1 Ne dxz 14 -0.312425 1 Ne dyz + + Vector 14 Occ=0.000000D+00 E= 2.774668D+00 + MO Center= -7.2D-17, -5.8D-17, 2.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.204283 1 Ne dyz 12 1.087777 1 Ne dxz + 10 0.315500 1 Ne dxx 15 -0.275410 1 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.991077D+00 + MO Center= -8.1D-19, 1.8D-17, -8.8D-18, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.631489 1 Ne s 10 -1.412181 1 Ne dxx + 13 -1.412181 1 Ne dyy 15 -1.412181 1 Ne dzz + 1 -0.438738 1 Ne s 2 0.404476 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 5 7 6 8 9 10 + overlap 1.000 1.000 0.786 0.676 0.737 0.691 0.769 0.870 1.000 0.676 + alpha 11 12 13 14 15 + beta 12 11 10 13 15 + overlap 0.657 0.733 0.694 0.848 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.72E-4 1.74E-4 1.74E-4 4.36E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.90E-2 1.90E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 4 4 4 6.20E-2 6.30E-2 6.40E-2 6.60E-2 6.60E-2 6.60E-2 1.65E-2 0.0 0.0 0.0 +dft:xcrho 24 34 40 1.70E-2 1.82E-2 2.10E-2 1.76E-2 1.81E-2 1.86E-2 4.65E-4 0.0 0.0 0.0 +dft:tabcd 24 34 40 1.00E-2 1.07E-2 1.20E-2 1.18E-2 1.21E-2 1.26E-2 3.16E-4 0.0 0.0 0.0 +dft:ebf 24 34 40 3.00E-3 4.75E-3 6.00E-3 4.86E-3 4.96E-3 5.04E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 24 34 40 1.20E-2 1.45E-2 1.70E-2 1.44E-2 1.48E-2 1.52E-2 3.79E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 4.25E-4 4.26E-4 4.27E-4 4.74E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.81E-5 2.94E-5 3.12E-5 7.81E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 7.13E-4 7.14E-4 7.14E-4 8.93E-5 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.00E-3 3.00E-3 2.56E-3 2.56E-3 2.56E-3 6.41E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 6.20E-2 6.30E-2 6.40E-2 6.65E-2 6.65E-2 6.65E-2 1.66E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 2.00E-3 2.00E-3 2.00E-3 1.51E-3 1.56E-3 1.58E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.75E-3 8.00E-3 7.99E-3 8.03E-3 8.04E-3 8.04E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.90E-2 9.90E-2 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 9.30E-2 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.614413 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F T 0.000000 0.000000 + 32 F F T T F 0.000000 0.385587 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 T T F F F 1.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -24231,12 +41155,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + dlDF Method XC Functional + Hartree-Fock (Exact) Exchange 0.614 + dlDF Exchange Functional 0.386 + dlDF Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -24248,7 +41174,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -24263,7 +41189,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -24272,18 +41198,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.61441290 Hartree-Fock Exchange - 1.00000000 DLDF (K Pernal, R Podeszwa, K Patkowski, K Szalewicz, Phys.Rev.Lett. 103, 263201 (2009) doi:10.1103/PhysRevLett.103.263201) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -24292,170 +41212,418 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 8.9 + Time prior to 1st pass: 8.9 - Time after variat. SCF: 43.9 - Time prior to 1st pass: 43.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -129.5041390914 -1.30D+02 2.13D-03 3.74D-03 44.0 - d= 0,ls=0.0,diis 2 -129.5042500935 -1.11D-04 4.43D-04 8.96D-05 44.1 - d= 0,ls=0.0,diis 3 -129.5042537261 -3.63D-06 1.62D-04 4.54D-05 44.2 - d= 0,ls=0.0,diis 4 -129.5042568774 -3.15D-06 1.32D-06 3.65D-09 44.3 - d= 0,ls=0.0,diis 5 -129.5042568776 -2.13D-10 2.77D-08 8.05D-13 44.4 + d= 0,ls=0.0,diis 1 -129.5041390908 -1.30D+02 1.07D-03 9.34D-04 8.9 + 1.07D-03 9.34D-04 + d= 0,ls=0.0,diis 2 -129.5042500930 -1.11D-04 2.21D-04 2.24D-05 8.9 + 2.21D-04 2.24D-05 + d= 0,ls=0.0,diis 3 -129.5042537260 -3.63D-06 8.11D-05 1.13D-05 8.9 + 8.11D-05 1.13D-05 + d= 0,ls=0.0,diis 4 -129.5042568772 -3.15D-06 6.60D-07 9.12D-10 8.9 + 6.60D-07 9.12D-10 + d= 0,ls=0.0,diis 5 -129.5042568774 -2.13D-10 1.38D-08 2.01D-13 9.0 + 1.38D-08 2.01D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -129.504256877587 - One electron energy = -182.580273669022 - Coulomb energy = 66.145727233575 - Exchange-Corr. energy = -13.069710442140 + Total DFT energy = -129.504256877440 + One electron energy = -182.580273668860 + Coulomb energy = 66.145727233576 + Exchange-Corr. energy = -13.069710442157 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999394103 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.190754D+01 - MO Center= -5.9D-18, 1.3D-17, -4.2D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.190754D+01 + MO Center= -2.2D-18, 2.4D-18, -7.3D-21, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000381 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.713056D+00 - MO Center= 1.1D-16, -3.5D-17, 4.1D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.713056D+00 + MO Center= 9.9D-17, -5.9D-17, -2.6D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.577033 1 Ne s 3 0.506706 1 Ne s 1 -0.258365 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-7.361980D-01 - MO Center= 5.3D-18, -1.8D-17, -6.2D-18, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-7.361980D-01 + MO Center= 1.9D-17, 3.1D-17, 2.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.655918 1 Ne pz 5 -0.460297 1 Ne py - 9 0.265514 1 Ne pz 8 -0.186327 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-7.361980D-01 - MO Center= -4.7D-17, 4.7D-17, 1.5D-18, r^2= 3.5D-01 + 6 0.772698 1 Ne pz 9 0.312786 1 Ne pz + 5 0.188647 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-7.361980D-01 + MO Center= -5.8D-17, 2.6D-17, -1.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.542778 1 Ne py 4 0.513026 1 Ne px - 6 -0.305806 1 Ne pz 8 -0.219715 1 Ne py - 7 0.207672 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-7.361980D-01 - MO Center= -1.0D-16, -9.3D-17, -3.5D-17, r^2= 3.5D-01 + 4 0.631356 1 Ne px 5 -0.451133 1 Ne py + 7 0.255572 1 Ne px 6 0.221786 1 Ne pz + 8 -0.182617 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-7.361980D-01 + MO Center= -5.3D-18, -6.1D-17, -1.8D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.615554 1 Ne px 5 0.380577 1 Ne py - 6 0.357175 1 Ne pz 7 0.249175 1 Ne px - 8 0.154057 1 Ne py - + 5 0.642038 1 Ne py 4 0.483776 1 Ne px + 8 0.259895 1 Ne py 7 0.195831 1 Ne px + Vector 6 Occ=0.000000D+00 E= 9.130872D-01 - MO Center= -1.3D-17, 3.3D-17, -6.8D-19, r^2= 1.1D+00 + MO Center= 6.3D-18, -1.6D-16, 7.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.015251 1 Ne py 5 -0.739468 1 Ne py - 7 -0.306415 1 Ne px 4 0.223181 1 Ne px - 9 0.187989 1 Ne pz - + 8 0.923420 1 Ne py 5 -0.672582 1 Ne py + 9 -0.551254 1 Ne pz 6 0.401511 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 9.130872D-01 - MO Center= 5.1D-17, 8.9D-18, -1.0D-16, r^2= 1.1D+00 + MO Center= 2.6D-16, 2.0D-16, 2.9D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.039849 1 Ne pz 6 -0.757384 1 Ne pz - 8 -0.237558 1 Ne py 5 0.173028 1 Ne py - + 9 0.742731 1 Ne pz 7 0.613192 1 Ne px + 6 -0.540975 1 Ne pz 8 0.481987 1 Ne py + 4 -0.446624 1 Ne px 5 -0.351060 1 Ne py + Vector 8 Occ=0.000000D+00 E= 9.130872D-01 - MO Center= -7.1D-17, -4.5D-17, -7.8D-17, r^2= 1.1D+00 + MO Center= -1.5D-16, 2.9D-17, 9.9D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.021680 1 Ne px 4 -0.744151 1 Ne px - 8 0.269808 1 Ne py 9 0.208178 1 Ne pz - 5 -0.196518 1 Ne py 6 -0.151628 1 Ne pz - + 7 0.883505 1 Ne px 4 -0.643510 1 Ne px + 9 -0.551756 1 Ne pz 6 0.401877 1 Ne pz + 8 -0.273767 1 Ne py 5 0.199401 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.175749D+00 - MO Center= -7.5D-18, -1.3D-16, 9.2D-17, r^2= 9.4D-01 + MO Center= -1.5D-16, -3.5D-17, -4.1D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.663531 1 Ne s 2 -1.469088 1 Ne s 10 -0.566935 1 Ne dxx 13 -0.566935 1 Ne dyy 15 -0.566935 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.807585D+00 - MO Center= -3.2D-16, 1.5D-16, 7.4D-17, r^2= 4.1D-01 + MO Center= 2.1D-16, 7.9D-17, -1.3D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.495027 1 Ne dxy 12 0.869813 1 Ne dxz - + 14 1.103266 1 Ne dyz 12 0.904940 1 Ne dxz + 10 -0.527441 1 Ne dxx 13 0.438195 1 Ne dyy + Vector 11 Occ=0.000000D+00 E= 2.807585D+00 - MO Center= -1.9D-17, -3.3D-17, -5.2D-17, r^2= 4.1D-01 + MO Center= 4.9D-17, -2.3D-16, 1.1D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.641949 1 Ne dyz 12 -0.302570 1 Ne dxz - 15 -0.238453 1 Ne dzz 13 0.175775 1 Ne dyy - 11 0.170539 1 Ne dxy - + 14 1.252273 1 Ne dyz 13 -0.615136 1 Ne dyy + 10 0.518797 1 Ne dxx 12 -0.342860 1 Ne dxz + Vector 12 Occ=0.000000D+00 E= 2.807585D+00 - MO Center= -4.4D-17, -2.1D-17, 1.0D-16, r^2= 4.1D-01 + MO Center= 9.8D-17, -1.4D-16, 1.0D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.450383 1 Ne dxz 11 -0.833805 1 Ne dxy - 14 0.258662 1 Ne dyz 15 -0.198523 1 Ne dzz - 13 0.162543 1 Ne dyy - + 11 1.322079 1 Ne dxy 12 -0.887228 1 Ne dxz + 10 -0.320151 1 Ne dxx 13 0.297879 1 Ne dyy + 14 0.285451 1 Ne dyz + Vector 13 Occ=0.000000D+00 E= 2.807585D+00 - MO Center= 6.6D-18, -4.3D-17, -2.6D-17, r^2= 4.1D-01 + MO Center= 1.1D-16, 2.9D-17, 3.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.923599 1 Ne dyy 15 -0.674354 1 Ne dzz - 14 -0.429927 1 Ne dyz 10 -0.249246 1 Ne dxx - 11 0.200777 1 Ne dxy 12 -0.187156 1 Ne dxz - + 12 1.123402 1 Ne dxz 11 1.108668 1 Ne dxy + 10 0.378794 1 Ne dxx 14 -0.253087 1 Ne dyz + 13 -0.249218 1 Ne dyy + Vector 14 Occ=0.000000D+00 E= 2.807585D+00 - MO Center= -6.6D-17, 4.2D-17, -2.8D-17, r^2= 4.1D-01 + MO Center= -8.8D-17, 8.0D-17, 5.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.965075 1 Ne dxx 15 -0.669902 1 Ne dzz - 13 -0.295172 1 Ne dyy 14 -0.227956 1 Ne dyz - + 15 0.982582 1 Ne dzz 13 -0.527968 1 Ne dyy + 10 -0.454614 1 Ne dxx 14 -0.262834 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 5.014772D+00 - MO Center= -3.1D-19, 6.4D-18, 2.2D-17, r^2= 5.5D-01 + MO Center= 2.6D-17, -1.5D-17, -3.4D-18, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.612364 1 Ne s 10 -1.408234 1 Ne dxx 13 -1.408234 1 Ne dyy 15 -1.408234 1 Ne dzz 1 -0.437708 1 Ne s 2 0.414278 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.190754D+01 + MO Center= -3.5D-18, -8.2D-19, -7.5D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000381 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.713056D+00 + MO Center= -2.5D-17, 6.4D-17, -3.9D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.577033 1 Ne s 3 0.506706 1 Ne s + 1 -0.258365 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-7.361980D-01 + MO Center= -1.3D-17, -1.7D-17, -3.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.709417 1 Ne pz 4 -0.354210 1 Ne px + 9 0.287170 1 Ne pz 5 0.150280 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-7.361980D-01 + MO Center= -3.7D-18, 8.9D-18, 4.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.580649 1 Ne px 5 0.531734 1 Ne py + 7 0.235045 1 Ne px 8 0.215245 1 Ne py + 6 0.177276 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-7.361980D-01 + MO Center= 1.9D-18, -5.5D-17, -1.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.588214 1 Ne py 4 -0.434400 1 Ne px + 6 -0.341499 1 Ne pz 8 0.238108 1 Ne py + 7 -0.175844 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 9.130872D-01 + MO Center= 2.4D-16, 4.8D-16, 2.7D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.900677 1 Ne py 5 -0.656017 1 Ne py + 9 0.503151 1 Ne pz 6 -0.366475 1 Ne pz + 7 0.309168 1 Ne px 4 -0.225186 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 9.130872D-01 + MO Center= -9.5D-17, -2.3D-16, 4.0D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.950236 1 Ne pz 6 -0.692114 1 Ne pz + 8 -0.452082 1 Ne py 5 0.329279 1 Ne py + 7 -0.229428 1 Ne px 4 0.167106 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 9.130872D-01 + MO Center= 7.6D-17, -7.4D-17, 5.5D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.005854 1 Ne px 4 -0.732624 1 Ne px + 8 -0.379957 1 Ne py 5 0.276745 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.175749D+00 + MO Center= -1.2D-16, -2.2D-16, -5.8D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.663531 1 Ne s 2 -1.469088 1 Ne s + 10 -0.566935 1 Ne dxx 13 -0.566935 1 Ne dyy + 15 -0.566935 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.807585D+00 + MO Center= 6.7D-18, 8.1D-17, -7.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.084795 1 Ne dxz 14 0.963691 1 Ne dyz + 11 -0.693441 1 Ne dxy 13 -0.356106 1 Ne dyy + 10 0.269193 1 Ne dxx + + Vector 11 Occ=0.000000D+00 E= 2.807585D+00 + MO Center= -1.5D-16, -5.1D-17, -5.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.297960 1 Ne dxy 14 0.898062 1 Ne dyz + 12 0.360957 1 Ne dxz 10 -0.337860 1 Ne dxx + 13 0.263860 1 Ne dyy + + Vector 12 Occ=0.000000D+00 E= 2.807585D+00 + MO Center= -1.6D-16, 9.6D-17, -2.6D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.189253 1 Ne dxz 14 -1.119530 1 Ne dyz + 11 0.514553 1 Ne dxy + + Vector 13 Occ=0.000000D+00 E= 2.807585D+00 + MO Center= 1.4D-16, -3.4D-17, 1.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.866515 1 Ne dxx 11 0.739006 1 Ne dxy + 13 -0.552338 1 Ne dyy 12 -0.364926 1 Ne dxz + 15 -0.314178 1 Ne dzz + + Vector 14 Occ=0.000000D+00 E= 2.807585D+00 + MO Center= -4.9D-17, 3.0D-17, -5.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.936909 1 Ne dzz 13 -0.690726 1 Ne dyy + 12 -0.381361 1 Ne dxz 10 -0.246183 1 Ne dxx + 11 0.153445 1 Ne dxy + + Vector 15 Occ=0.000000D+00 E= 5.014772D+00 + MO Center= -4.4D-18, 1.6D-17, -1.2D-17, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.612364 1 Ne s 10 -1.408234 1 Ne dxx + 13 -1.408234 1 Ne dyy 15 -1.408234 1 Ne dzz + 1 -0.437708 1 Ne s 2 0.414278 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.6s wall: 0.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 7 6 8 9 11 + overlap 1.000 1.000 0.959 0.945 0.936 0.800 0.860 0.826 1.000 0.602 + alpha 11 12 13 14 15 + beta 13 11 12 14 15 + overlap 0.598 0.676 0.756 0.923 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.23E-4 2.24E-4 2.25E-4 4.50E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.60E-2 7.70E-2 7.80E-2 8.07E-2 8.07E-2 8.07E-2 1.61E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 2.10E-2 2.25E-2 2.40E-2 2.18E-2 2.25E-2 2.35E-2 4.69E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.10E-2 1.32E-2 1.60E-2 1.47E-2 1.52E-2 1.58E-2 3.15E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 7.00E-3 7.75E-3 9.00E-3 6.03E-3 6.22E-3 6.44E-3 1.29E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.50E-2 1.62E-2 1.80E-2 1.61E-2 1.64E-2 1.71E-2 3.41E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.13E-4 5.14E-4 5.15E-4 4.69E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.72E-5 3.81E-5 7.63E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 9.32E-4 9.35E-4 9.37E-4 9.37E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.20E-3 3.20E-3 3.20E-3 6.40E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.70E-2 7.80E-2 7.90E-2 8.12E-2 8.12E-2 8.12E-2 1.62E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.50E-3 2.00E-3 1.88E-3 1.96E-3 1.99E-3 2.62E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 5.75E-3 8.00E-3 8.08E-3 8.12E-3 8.13E-3 8.13E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F T 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 T T F F F 1.000000 0.000000 + 25 F F F T F 0.000000 1.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -24473,12 +41641,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- + Filatov Thiel 1997 Method XC Functional Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Filatov Thiel 1997 Method X Functional 1.000 non-local + Filatov Thiel 1997 Method C Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -24490,7 +41660,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -24505,7 +41675,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -24514,17 +41684,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 FT97 (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -24533,172 +41698,415 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 9.0 + Time prior to 1st pass: 9.0 - Time after variat. SCF: 44.5 - Time prior to 1st pass: 44.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.8877959447 -1.29D+02 7.13D-03 5.76D-02 44.6 - d= 0,ls=0.0,diis 2 -128.8881734671 -3.78D-04 4.40D-03 1.06D-02 44.7 - d= 0,ls=0.0,diis 3 -128.8885266502 -3.53D-04 1.87D-03 5.52D-03 44.7 - d= 0,ls=0.0,diis 4 -128.8889235059 -3.97D-04 7.15D-06 7.93D-08 44.8 - d= 0,ls=0.0,diis 5 -128.8889235117 -5.76D-09 1.32D-07 2.86D-11 44.9 + d= 0,ls=0.0,diis 1 -128.8877958968 -1.29D+02 3.56D-03 1.44D-02 9.0 + 3.56D-03 1.44D-02 + d= 0,ls=0.0,diis 2 -128.8881734205 -3.78D-04 2.20D-03 2.65D-03 9.0 + 2.20D-03 2.65D-03 + d= 0,ls=0.0,diis 3 -128.8885266489 -3.53D-04 9.35D-04 1.38D-03 9.0 + 9.35D-04 1.38D-03 + d= 0,ls=0.0,diis 4 -128.8889235058 -3.97D-04 3.57D-06 1.98D-08 9.0 + 3.57D-06 1.98D-08 + d= 0,ls=0.0,diis 5 -128.8889235115 -5.75D-09 6.61D-08 7.12D-12 9.1 + 6.61D-08 7.12D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.888923511700 - One electron energy = -182.356485554585 - Coulomb energy = 65.884495162793 - Exchange-Corr. energy = -12.416933119908 + Total DFT energy = -128.888923511506 + One electron energy = -182.356485528072 + Coulomb energy = 65.884495132624 + Exchange-Corr. energy = -12.416933116058 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999374056 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.049867D+01 - MO Center= -1.1D-17, -5.6D-19, -2.0D-17, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.049867D+01 + MO Center= 2.2D-17, -3.4D-17, -5.8D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999420 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.327400D+00 - MO Center= 4.2D-15, 1.1D-14, -2.4D-14, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.327400D+00 + MO Center= -3.2D-15, -4.7D-15, -3.4D-15, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.568114 1 Ne s 3 0.523919 1 Ne s 1 -0.259362 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-4.772670D-01 - MO Center= -2.4D-15, 3.8D-15, -1.3D-14, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-4.772670D-01 + MO Center= 2.4D-16, -6.9D-15, 2.6D-15, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.551536 1 Ne px 5 0.547107 1 Ne py - 7 0.228023 1 Ne px 8 0.226192 1 Ne py - 6 0.203727 1 Ne pz - - Vector 4 Occ=2.000000D+00 E=-4.772670D-01 - MO Center= 7.3D-15, -6.7D-16, -6.8D-15, r^2= 3.5D-01 + 6 0.784696 1 Ne pz 9 0.324419 1 Ne pz + 5 0.162329 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-4.772670D-01 + MO Center= 4.5D-15, -4.5D-15, -4.4D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.586153 1 Ne py 4 -0.489837 1 Ne px - 6 -0.248006 1 Ne pz 8 0.242335 1 Ne py - 7 -0.202515 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-4.772670D-01 - MO Center= -3.9D-15, 2.4D-15, 8.3D-15, r^2= 3.5D-01 + 4 0.798222 1 Ne px 7 0.330011 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-4.772670D-01 + MO Center= -4.0D-15, 2.9D-15, -2.2D-15, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.736214 1 Ne pz 4 -0.317632 1 Ne px - 9 0.304375 1 Ne pz - + 5 0.784411 1 Ne py 8 0.324301 1 Ne py + 6 -0.157426 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 8.025320D-01 - MO Center= -4.2D-14, -2.1D-14, 1.2D-13, r^2= 1.1D+00 + MO Center= 4.2D-15, 6.2D-14, -2.3D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.003798 1 Ne pz 6 -0.735977 1 Ne pz - 7 -0.344735 1 Ne px 4 0.252757 1 Ne px - 8 -0.173167 1 Ne py - + 8 1.005862 1 Ne py 5 -0.737490 1 Ne py + 9 -0.375958 1 Ne pz 6 0.275650 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 8.025320D-01 - MO Center= 4.5D-15, -2.3D-14, 6.4D-16, r^2= 1.1D+00 + MO Center= -4.8D-14, 5.1D-15, 3.4D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.040376 1 Ne py 5 -0.762796 1 Ne py - 7 -0.256306 1 Ne px 4 0.187921 1 Ne px - + 7 1.068506 1 Ne px 4 -0.783420 1 Ne px + Vector 8 Occ=0.000000D+00 E= 8.025320D-01 - MO Center= -1.1D-14, -3.1D-15, -2.0D-15, r^2= 1.1D+00 + MO Center= 4.3D-16, 4.2D-15, 6.9D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.985852 1 Ne px 4 -0.722819 1 Ne px - 9 0.374787 1 Ne pz 6 -0.274791 1 Ne pz - 8 0.209928 1 Ne py 5 -0.153917 1 Ne py - + 9 1.004336 1 Ne pz 6 -0.736371 1 Ne pz + 8 0.369257 1 Ne py 5 -0.270736 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.059132D+00 - MO Center= 4.9D-14, 4.7D-14, -1.2D-13, r^2= 9.2D-01 + MO Center= 4.3D-14, -7.1D-14, 1.3D-14, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.593940 1 Ne s 2 -1.482536 1 Ne s 10 -0.531423 1 Ne dxx 13 -0.531423 1 Ne dyy 15 -0.531423 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.595041D+00 - MO Center= 6.0D-16, -2.0D-15, 2.4D-15, r^2= 4.1D-01 + MO Center= -2.7D-16, 1.4D-16, 1.7D-15, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.168107 1 Ne dxy 10 0.623384 1 Ne dxx - 14 0.549893 1 Ne dyz 15 -0.396548 1 Ne dzz - 12 0.372180 1 Ne dxz 13 -0.226837 1 Ne dyy - + 15 0.830109 1 Ne dzz 12 -0.695591 1 Ne dxz + 10 -0.670437 1 Ne dxx 14 0.403599 1 Ne dyz + 13 -0.159673 1 Ne dyy 11 -0.158546 1 Ne dxy + Vector 11 Occ=0.000000D+00 E= 2.595041D+00 - MO Center= -1.5D-15, -1.1D-15, 4.2D-15, r^2= 4.1D-01 + MO Center= 1.5D-15, 3.9D-16, 2.2D-15, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.354047 1 Ne dyz 11 -0.547774 1 Ne dxy - 13 0.520731 1 Ne dyy 15 -0.366273 1 Ne dzz - 10 -0.154458 1 Ne dxx - + 12 1.422022 1 Ne dxz 11 0.668921 1 Ne dxy + 15 0.372323 1 Ne dzz 14 0.331770 1 Ne dyz + 10 -0.219535 1 Ne dxx 13 -0.152787 1 Ne dyy + Vector 12 Occ=0.000000D+00 E= 2.595041D+00 - MO Center= -1.5D-16, -3.6D-15, 6.5D-16, r^2= 4.1D-01 + MO Center= -1.1D-15, -9.7D-16, 5.6D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.153267 1 Ne dxy 10 -0.719914 1 Ne dxx - 13 0.448589 1 Ne dyy 15 0.271325 1 Ne dzz - 12 -0.262575 1 Ne dxz - + 13 0.866021 1 Ne dyy 10 -0.698746 1 Ne dxx + 14 -0.510462 1 Ne dyz 12 0.326217 1 Ne dxz + 11 -0.317132 1 Ne dxy 15 -0.167275 1 Ne dzz + Vector 13 Occ=0.000000D+00 E= 2.595041D+00 - MO Center= -2.3D-16, -1.9D-15, 8.8D-15, r^2= 4.1D-01 + MO Center= 1.8D-15, 4.4D-15, -6.8D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.248137 1 Ne dxz 15 0.632218 1 Ne dzz - 14 0.468096 1 Ne dyz 13 -0.384234 1 Ne dyy - 10 -0.247983 1 Ne dxx - + 11 1.419928 1 Ne dxy 12 -0.600384 1 Ne dxz + 14 0.453352 1 Ne dyz 13 0.365125 1 Ne dyy + 15 -0.249394 1 Ne dzz + Vector 14 Occ=0.000000D+00 E= 2.595041D+00 - MO Center= -3.3D-15, -3.8D-15, 1.0D-14, r^2= 4.1D-01 + MO Center= 4.4D-17, 4.7D-15, -6.9D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.107492 1 Ne dxz 14 -0.793902 1 Ne dyz - 13 0.573163 1 Ne dyy 15 -0.485054 1 Ne dzz - + 14 1.503641 1 Ne dyz 11 -0.640811 1 Ne dxy + 15 -0.286558 1 Ne dzz 13 0.260484 1 Ne dyy + 12 0.164709 1 Ne dxz + Vector 15 Occ=0.000000D+00 E= 4.759489D+00 - MO Center= -9.1D-16, -4.0D-15, 8.5D-15, r^2= 5.7D-01 + MO Center= 3.9D-16, 4.0D-15, 6.4D-16, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.678175 1 Ne s 10 -1.422032 1 Ne dxx 13 -1.422032 1 Ne dyy 15 -1.422032 1 Ne dzz 1 -0.439188 1 Ne s 2 0.376991 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.049867D+01 + MO Center= -9.3D-18, 1.5D-17, -3.9D-17, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999420 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.327400D+00 + MO Center= -1.1D-14, -1.0D-14, 1.7D-14, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.568114 1 Ne s 3 0.523919 1 Ne s + 1 -0.259362 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-4.772670D-01 + MO Center= -6.5D-15, -5.9D-15, 8.4D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.577718 1 Ne pz 4 0.458312 1 Ne px + 5 0.318142 1 Ne py 9 0.238848 1 Ne pz + 7 0.189481 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-4.772670D-01 + MO Center= 4.9D-16, 1.0D-14, -4.4D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.601421 1 Ne py 6 -0.492110 1 Ne pz + 8 0.248647 1 Ne py 4 0.202839 1 Ne px + 9 -0.203454 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-4.772670D-01 + MO Center= 3.0D-15, -1.2D-14, 6.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.627558 1 Ne px 5 -0.426734 1 Ne py + 6 -0.262854 1 Ne pz 7 0.259453 1 Ne px + 8 -0.176426 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.025320D-01 + MO Center= -1.4D-14, 6.4D-14, 2.3D-14, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.981561 1 Ne py 5 -0.719673 1 Ne py + 9 0.381875 1 Ne pz 6 -0.279988 1 Ne pz + 7 -0.217139 1 Ne px 4 0.159205 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 8.025320D-01 + MO Center= 4.7D-14, 1.2D-14, -2.8D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.046291 1 Ne px 4 -0.767133 1 Ne px + 8 0.245707 1 Ne py 5 -0.180151 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 8.025320D-01 + MO Center= -1.3D-14, 4.0D-14, -1.1D-13, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.004624 1 Ne pz 6 -0.736582 1 Ne pz + 8 -0.364151 1 Ne py 5 0.266992 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.059132D+00 + MO Center= -2.1D-14, -1.2D-13, 9.0D-14, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.593940 1 Ne s 2 -1.482536 1 Ne s + 10 -0.531423 1 Ne dxx 13 -0.531423 1 Ne dyy + 15 -0.531423 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.595041D+00 + MO Center= 1.5D-15, 4.2D-15, -2.1D-15, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.364069 1 Ne dyz 12 0.718402 1 Ne dxz + 11 0.680155 1 Ne dxy 15 -0.212799 1 Ne dzz + 10 0.185067 1 Ne dxx + + Vector 11 Occ=0.000000D+00 E= 2.595041D+00 + MO Center= 4.1D-15, 4.5D-15, -6.6D-15, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.168846 1 Ne dxz 11 -0.973593 1 Ne dxy + 10 -0.425530 1 Ne dxx 15 0.393908 1 Ne dzz + + Vector 12 Occ=0.000000D+00 E= 2.595041D+00 + MO Center= -5.7D-16, 2.0D-15, -7.4D-15, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.845883 1 Ne dzz 13 -0.753756 1 Ne dyy + 11 0.640365 1 Ne dxy + + Vector 13 Occ=0.000000D+00 E= 2.595041D+00 + MO Center= 3.6D-15, -6.4D-16, 1.2D-15, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.856586 1 Ne dxz 10 0.750365 1 Ne dxx + 14 -0.739776 1 Ne dyz 13 -0.460525 1 Ne dyy + 15 -0.289841 1 Ne dzz + + Vector 14 Occ=0.000000D+00 E= 2.595041D+00 + MO Center= 1.6D-15, 2.5D-15, -1.6D-15, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085691 1 Ne dxy 14 -0.761166 1 Ne dyz + 12 0.616090 1 Ne dxz 13 0.466905 1 Ne dyy + 10 -0.461670 1 Ne dxx + + Vector 15 Occ=0.000000D+00 E= 4.759489D+00 + MO Center= 3.1D-15, 4.4D-15, -4.8D-15, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.678175 1 Ne s 10 -1.422032 1 Ne dxx + 13 -1.422032 1 Ne dyy 15 -1.422032 1 Ne dzz + 1 -0.439188 1 Ne s 2 0.376991 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 8 9 13 + overlap 1.000 1.000 0.821 0.766 0.829 0.719 0.950 0.767 1.000 0.746 + alpha 11 12 13 14 15 + beta 10 12 11 10 15 + overlap 0.560 0.567 0.704 0.627 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.12E-4 2.13E-4 2.15E-4 4.30E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 6.20E-2 6.35E-2 6.50E-2 6.50E-2 6.50E-2 6.50E-2 1.30E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 5.00E-3 8.00E-3 1.00E-2 9.60E-3 9.88E-3 1.03E-2 2.07E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.00E-2 1.22E-2 1.40E-2 1.22E-2 1.25E-2 1.30E-2 2.59E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 6.00E-3 7.75E-3 1.00E-2 6.11E-3 6.26E-3 6.52E-3 1.30E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.20E-2 1.52E-2 1.90E-2 1.57E-2 1.61E-2 1.63E-2 3.27E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 7.50E-4 1.00E-3 5.38E-4 5.40E-4 5.41E-4 4.92E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.77E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.84E-4 8.86E-4 8.88E-4 8.88E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 3.24E-3 3.24E-3 3.24E-3 6.48E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 6.20E-2 6.35E-2 6.50E-2 6.56E-2 6.56E-2 6.56E-2 1.31E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 9.99E-4 1.00E-3 1.87E-3 1.93E-3 1.95E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 7.00E-3 8.00E-3 8.04E-3 8.07E-3 8.09E-3 8.09E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.20E-2 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 9.60E-2 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F T T F 0.000000 1.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F T 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 T T F F F 1.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -24716,12 +42124,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH Method XC Functional + HCTH Exchange Functional 1.000 + HCTH Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -24733,7 +42142,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -24748,7 +42157,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -24757,17 +42166,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -24776,166 +42180,414 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 9.1 + Time prior to 1st pass: 9.1 - Time after variat. SCF: 45.0 - Time prior to 1st pass: 45.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9261932772 -1.29D+02 2.56D-03 6.81D-02 45.1 - d= 0,ls=0.0,diis 2 -128.9267701800 -5.77D-04 3.49D-04 4.01D-05 45.2 - d= 0,ls=0.0,diis 3 -128.9267690530 1.13D-06 1.83D-04 5.34D-05 45.4 - d= 0,ls=0.0,diis 4 -128.9267729305 -3.88D-06 1.78D-06 4.62D-09 45.5 - d= 0,ls=0.0,diis 5 -128.9267729308 -3.46D-10 3.97D-09 2.43D-14 45.6 + d= 0,ls=0.0,diis 1 -128.9261932764 -1.29D+02 1.28D-03 1.70D-02 9.1 + 1.28D-03 1.70D-02 + d= 0,ls=0.0,diis 2 -128.9267701792 -5.77D-04 1.75D-04 1.00D-05 9.1 + 1.75D-04 1.00D-05 + d= 0,ls=0.0,diis 3 -128.9267690528 1.13D-06 9.17D-05 1.34D-05 9.1 + 9.17D-05 1.34D-05 + d= 0,ls=0.0,diis 4 -128.9267729303 -3.88D-06 8.90D-07 1.16D-09 9.2 + 8.90D-07 1.16D-09 + d= 0,ls=0.0,diis 5 -128.9267729306 -3.46D-10 1.98D-09 6.05D-15 9.2 + 1.98D-09 6.05D-15 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.926772930827 - One electron energy = -182.562005362243 - Coulomb energy = 66.119238497917 - Exchange-Corr. energy = -12.484006066500 + Total DFT energy = -128.926772930634 + One electron energy = -182.562005361779 + Coulomb energy = 66.119238497571 + Exchange-Corr. energy = -12.484006066426 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999395912 - Total iterative time = 0.6s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.046374D+01 - MO Center= -2.3D-18, 3.4D-18, 9.4D-20, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.046374D+01 + MO Center= 6.3D-19, -8.3D-19, 2.0D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999114 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.340723D+00 - MO Center= -3.5D-17, -4.0D-18, 3.2D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.340723D+00 + MO Center= 8.5D-17, -7.0D-18, 8.1D-19, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.573577 1 Ne s 3 0.509566 1 Ne s 1 -0.259152 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-4.901582D-01 - MO Center= 2.6D-17, 2.8D-19, -2.5D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-4.901582D-01 + MO Center= 9.1D-19, 3.4D-17, 3.8D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.789505 1 Ne px 7 0.318966 1 Ne px - 6 0.168928 1 Ne pz - - Vector 4 Occ=2.000000D+00 E=-4.901582D-01 - MO Center= -1.0D-17, -2.8D-17, -8.6D-17, r^2= 3.5D-01 + 6 0.676701 1 Ne pz 4 -0.434377 1 Ne px + 9 0.273392 1 Ne pz 7 -0.175491 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-4.901582D-01 + MO Center= -1.7D-17, -2.9D-17, -1.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.631570 1 Ne pz 5 -0.483365 1 Ne py - 9 0.255159 1 Ne pz 8 -0.195283 1 Ne py - - Vector 5 Occ=2.000000D+00 E=-4.901582D-01 - MO Center= -4.0D-17, -9.5D-17, -5.4D-17, r^2= 3.5D-01 + 4 0.632500 1 Ne px 6 0.369499 1 Ne pz + 5 -0.339579 1 Ne py 7 0.255535 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-4.901582D-01 + MO Center= -6.6D-17, -8.5D-17, 3.8D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.646695 1 Ne py 6 0.473796 1 Ne pz - 8 0.261270 1 Ne py 9 0.191417 1 Ne pz - + 5 0.728899 1 Ne py 8 0.294481 1 Ne py + 4 0.251316 1 Ne px 6 0.239679 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 7.934275D-01 - MO Center= -5.7D-16, -5.0D-16, -5.4D-17, r^2= 1.1D+00 + MO Center= 2.3D-16, -6.7D-16, 9.5D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.785018 1 Ne px 8 0.729324 1 Ne py - 4 -0.571427 1 Ne px 5 -0.530887 1 Ne py - + 8 1.026759 1 Ne py 5 -0.747394 1 Ne py + 7 -0.307775 1 Ne px 4 0.224034 1 Ne px + Vector 7 Occ=0.000000D+00 E= 7.934275D-01 - MO Center= -2.1D-16, 2.3D-16, -4.9D-17, r^2= 1.1D+00 + MO Center= 2.5D-16, 1.5D-16, 4.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.792671 1 Ne py 7 0.723509 1 Ne px - 5 0.576998 1 Ne py 4 -0.526654 1 Ne px - + 9 0.881839 1 Ne pz 6 -0.641904 1 Ne pz + 7 0.561431 1 Ne px 4 -0.408674 1 Ne px + 8 0.259696 1 Ne py 5 -0.189037 1 Ne py + Vector 8 Occ=0.000000D+00 E= 7.934275D-01 - MO Center= -8.0D-17, -1.1D-17, 6.4D-16, r^2= 1.1D+00 + MO Center= 4.0D-16, 1.1D-16, -3.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.067554 1 Ne pz 6 -0.777090 1 Ne pz - + 7 0.866231 1 Ne px 4 -0.630543 1 Ne px + 9 -0.609360 1 Ne pz 6 0.443563 1 Ne pz + 8 0.196494 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.058326D+00 - MO Center= 9.3D-16, 3.2D-16, -5.3D-16, r^2= 9.2D-01 + MO Center= -8.4D-16, 3.7D-16, -3.1D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.609406 1 Ne s 2 -1.478313 1 Ne s 10 -0.538516 1 Ne dxx 13 -0.538516 1 Ne dyy 15 -0.538516 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.583319D+00 - MO Center= -1.2D-16, -1.5D-16, 4.2D-17, r^2= 4.1D-01 + MO Center= -1.5D-16, 7.2D-17, -8.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.917812 1 Ne dxx 13 -0.673715 1 Ne dyy - 12 0.346557 1 Ne dxz 14 0.319815 1 Ne dyz - 11 -0.256728 1 Ne dxy 15 -0.244096 1 Ne dzz - + 11 1.040502 1 Ne dxy 14 0.806762 1 Ne dyz + 10 0.571337 1 Ne dxx 13 -0.474322 1 Ne dyy + 12 -0.380593 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.583319D+00 - MO Center= -7.1D-17, 5.6D-17, 2.9D-17, r^2= 4.1D-01 + MO Center= 5.4D-17, -1.1D-16, -7.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.114949 1 Ne dxz 15 0.689528 1 Ne dzz - 14 -0.456347 1 Ne dyz 13 -0.401159 1 Ne dyy - 11 -0.331012 1 Ne dxy 10 -0.288369 1 Ne dxx - + 14 0.989767 1 Ne dyz 10 -0.687862 1 Ne dxx + 13 0.621156 1 Ne dyy 11 0.534543 1 Ne dxy + Vector 12 Occ=0.000000D+00 E= 2.583319D+00 - MO Center= 2.6D-17, 1.1D-17, -2.6D-17, r^2= 4.1D-01 + MO Center= -6.0D-18, 1.0D-16, 1.0D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.175303 1 Ne dxz 15 -0.658335 1 Ne dzz - 13 0.582692 1 Ne dyy 14 -0.247350 1 Ne dyz - + 14 -1.140881 1 Ne dyz 11 1.054858 1 Ne dxy + 12 -0.555950 1 Ne dxz 13 0.301620 1 Ne dyy + 15 -0.181064 1 Ne dzz + Vector 13 Occ=0.000000D+00 E= 2.583319D+00 - MO Center= -1.8D-17, 4.9D-17, -1.8D-17, r^2= 4.1D-01 + MO Center= 3.4D-17, 2.3D-19, 1.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.270740 1 Ne dxy 14 1.031049 1 Ne dyz - 12 0.481498 1 Ne dxz 15 0.172779 1 Ne dzz - + 12 1.593210 1 Ne dxz 11 0.646134 1 Ne dxy + 14 -0.150667 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.583319D+00 - MO Center= 9.1D-17, 1.6D-16, -5.6D-17, r^2= 4.1D-01 + MO Center= 5.1D-17, 5.0D-17, -1.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.251088 1 Ne dyz 11 -1.099807 1 Ne dxy - 10 -0.242301 1 Ne dxx 13 0.200939 1 Ne dyy - 12 0.153652 1 Ne dxz - + 15 0.972879 1 Ne dzz 13 -0.545450 1 Ne dyy + 10 -0.427429 1 Ne dxx 11 0.318439 1 Ne dxy + 14 -0.212574 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 4.743486D+00 - MO Center= 1.6D-17, 1.5D-17, -2.6D-18, r^2= 5.6D-01 + MO Center= -1.4D-17, 1.9D-18, 6.0D-18, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.665896 1 Ne s 10 -1.419351 1 Ne dxx 13 -1.419351 1 Ne dyy 15 -1.419351 1 Ne dzz 1 -0.440073 1 Ne s 2 0.385207 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.046374D+01 + MO Center= -7.4D-18, 1.5D-18, -4.5D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999114 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.340723D+00 + MO Center= 6.1D-17, -9.7D-18, -3.5D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.573577 1 Ne s 3 0.509566 1 Ne s + 1 -0.259152 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-4.901582D-01 + MO Center= -1.8D-17, 2.4D-17, -2.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.727711 1 Ne pz 9 0.294001 1 Ne pz + 4 0.290097 1 Ne px 5 -0.195398 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-4.901582D-01 + MO Center= -8.5D-17, -2.1D-17, 2.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.749729 1 Ne px 7 0.302896 1 Ne px + 6 -0.257889 1 Ne pz 5 0.152641 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-4.901582D-01 + MO Center= -5.2D-18, 4.5D-17, 3.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.768388 1 Ne py 8 0.310435 1 Ne py + 6 0.236283 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 7.934275D-01 + MO Center= 1.9D-16, 5.7D-16, 1.1D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.020822 1 Ne py 5 -0.743073 1 Ne py + 7 0.285831 1 Ne px 4 -0.208061 1 Ne px + 9 0.191075 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 7.934275D-01 + MO Center= 8.8D-16, -3.5D-16, 3.8D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.952062 1 Ne px 4 -0.693021 1 Ne px + 9 0.374802 1 Ne pz 8 -0.336732 1 Ne py + 6 -0.272824 1 Ne pz 5 0.245113 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 7.934275D-01 + MO Center= 4.2D-17, -1.7D-17, -1.5D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.991615 1 Ne pz 6 -0.721812 1 Ne pz + 7 -0.414929 1 Ne px 4 0.302033 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.058326D+00 + MO Center= -1.1D-15, -2.7D-16, -9.1D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.609406 1 Ne s 2 -1.478313 1 Ne s + 10 -0.538516 1 Ne dxx 13 -0.538516 1 Ne dyy + 15 -0.538516 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.583319D+00 + MO Center= -1.4D-16, -6.2D-17, -1.2D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.549047 1 Ne dxy 14 0.512705 1 Ne dyz + 12 0.466223 1 Ne dxz 10 0.196534 1 Ne dxx + + Vector 11 Occ=0.000000D+00 E= 2.583319D+00 + MO Center= -2.3D-16, 2.4D-16, 3.1D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.319308 1 Ne dyz 12 -0.956435 1 Ne dxz + 10 -0.326778 1 Ne dxx 15 0.240827 1 Ne dzz + + Vector 12 Occ=0.000000D+00 E= 2.583319D+00 + MO Center= 1.6D-16, -1.6D-17, -3.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.795289 1 Ne dzz 10 0.755509 1 Ne dxx + 12 -0.747107 1 Ne dxz + + Vector 13 Occ=0.000000D+00 E= 2.583319D+00 + MO Center= 1.7D-17, -5.0D-17, 7.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.929979 1 Ne dxz 14 0.909079 1 Ne dyz + 11 -0.715431 1 Ne dxy 13 -0.473270 1 Ne dyy + 10 0.413356 1 Ne dxx + + Vector 14 Occ=0.000000D+00 E= 2.583319D+00 + MO Center= 4.3D-17, 1.1D-16, -7.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.873373 1 Ne dyy 12 0.666962 1 Ne dxz + 15 -0.537316 1 Ne dzz 14 0.395839 1 Ne dyz + 10 -0.336057 1 Ne dxx 11 -0.263871 1 Ne dxy + + Vector 15 Occ=0.000000D+00 E= 4.743486D+00 + MO Center= -1.5D-17, -2.5D-17, 8.0D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.665896 1 Ne s 10 -1.419351 1 Ne dxx + 13 -1.419351 1 Ne dyy 15 -1.419351 1 Ne dzz + 1 -0.440073 1 Ne s 2 0.385207 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.7s wall: 0.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 10 + overlap 1.000 1.000 0.784 0.796 0.917 0.810 0.670 0.842 1.000 0.720 + alpha 11 12 13 14 15 + beta 11 13 11 12 15 + overlap 0.656 0.905 0.602 0.768 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.12E-4 2.13E-4 2.15E-4 4.30E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 9.70E-2 9.87E-2 0.10 0.10 0.10 0.10 2.00E-2 0.0 0.0 0.0 +dft:xcrho 35 42 50 1.00E-2 1.17E-2 1.50E-2 9.63E-3 9.85E-3 1.02E-2 2.04E-4 0.0 0.0 0.0 +dft:tabcd 35 42 50 1.00E-2 1.20E-2 1.70E-2 1.20E-2 1.24E-2 1.29E-2 2.58E-4 0.0 0.0 0.0 +dft:ebf 35 42 50 4.00E-3 5.00E-3 7.00E-3 5.99E-3 6.19E-3 6.42E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 35 42 50 4.90E-2 5.02E-2 5.10E-2 4.82E-2 5.03E-2 5.20E-2 1.04E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.11E-4 5.13E-4 5.15E-4 4.68E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.55E-5 3.64E-5 3.77E-5 7.53E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.85E-4 8.87E-4 8.89E-4 8.89E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 3.21E-3 3.21E-3 3.21E-3 6.43E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 9.70E-2 9.87E-2 0.10 1.00E-1 1.00E-1 1.00E-1 2.01E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 1.87E-3 1.96E-3 2.00E-3 2.64E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.75E-3 8.00E-3 8.21E-3 8.25E-3 8.26E-3 8.26E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.13 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F T 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F T T F 0.000000 1.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 T T F F F 1.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -24953,12 +42605,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.000 + HCTH120 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -24970,7 +42623,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -24985,7 +42638,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -24994,17 +42647,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH120 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -25013,169 +42661,413 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 9.2 + Time prior to 1st pass: 9.2 - Time after variat. SCF: 45.7 - Time prior to 1st pass: 45.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9297262189 -1.29D+02 2.92D-03 7.38D-02 45.8 - d= 0,ls=0.0,diis 2 -128.9303565791 -6.30D-04 4.41D-04 8.04D-05 45.9 - d= 0,ls=0.0,diis 3 -128.9303544390 2.14D-06 2.50D-04 9.45D-05 46.1 - d= 0,ls=0.0,diis 4 -128.9303612740 -6.84D-06 4.66D-06 3.26D-08 46.2 - d= 0,ls=0.0,diis 5 -128.9303612764 -2.41D-09 8.75D-09 1.19D-13 46.3 + d= 0,ls=0.0,diis 1 -128.9297262184 -1.29D+02 1.46D-03 1.84D-02 9.2 + 1.46D-03 1.84D-02 + d= 0,ls=0.0,diis 2 -128.9303565787 -6.30D-04 2.21D-04 2.01D-05 9.3 + 2.21D-04 2.01D-05 + d= 0,ls=0.0,diis 3 -128.9303544388 2.14D-06 1.25D-04 2.36D-05 9.3 + 1.25D-04 2.36D-05 + d= 0,ls=0.0,diis 4 -128.9303612738 -6.84D-06 2.33D-06 8.15D-09 9.3 + 2.33D-06 8.15D-09 + d= 0,ls=0.0,diis 5 -128.9303612762 -2.41D-09 4.38D-09 2.98D-14 9.3 + 4.38D-09 2.98D-14 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.930361276415 - One electron energy = -182.535138271698 - Coulomb energy = 66.088250507658 - Exchange-Corr. energy = -12.483473512375 + Total DFT energy = -128.930361276221 + One electron energy = -182.535138271521 + Coulomb energy = 66.088250507643 + Exchange-Corr. energy = -12.483473512344 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999392798 - Total iterative time = 0.6s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.046609D+01 - MO Center= -2.1D-18, 2.4D-18, 1.8D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.046609D+01 + MO Center= 6.8D-18, -2.2D-18, -3.0D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999055 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.343043D+00 - MO Center= 1.6D-17, -8.0D-17, -5.0D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.343043D+00 + MO Center= 1.1D-17, 1.4D-17, 3.7D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.573243 1 Ne s 3 0.511359 1 Ne s 1 -0.259379 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-4.945459D-01 - MO Center= -3.0D-18, -2.4D-17, 3.6D-18, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-4.945459D-01 + MO Center= -3.6D-17, -2.1D-17, -2.0D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.627343 1 Ne py 6 -0.376958 1 Ne pz - 4 0.339494 1 Ne px 8 0.254296 1 Ne py - 9 -0.152801 1 Ne pz - - Vector 4 Occ=2.000000D+00 E=-4.945459D-01 - MO Center= 2.1D-17, -5.4D-18, -1.6D-17, r^2= 3.5D-01 + 5 0.775772 1 Ne py 8 0.314462 1 Ne py + 6 0.217376 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-4.945459D-01 + MO Center= -7.7D-18, -2.6D-17, -2.8D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.713283 1 Ne pz 5 0.335049 1 Ne py - 9 0.289132 1 Ne pz 4 0.172866 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-4.945459D-01 - MO Center= -7.3D-17, 7.5D-17, 1.6D-18, r^2= 3.5D-01 + 6 0.775315 1 Ne pz 9 0.314277 1 Ne pz + 5 -0.219479 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-4.945459D-01 + MO Center= -5.0D-17, 1.4D-17, 3.9D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.711178 1 Ne px 5 -0.380914 1 Ne py - 7 0.288279 1 Ne px 8 -0.154405 1 Ne py - + 4 0.804640 1 Ne px 7 0.326164 1 Ne px + Vector 6 Occ=0.000000D+00 E= 7.826978D-01 - MO Center= -8.8D-17, -3.4D-17, 3.0D-16, r^2= 1.1D+00 + MO Center= 7.1D-17, 1.1D-16, 3.4D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.053269 1 Ne pz 6 -0.767488 1 Ne pz - 7 -0.224415 1 Ne px 4 0.163525 1 Ne px - + 8 1.061392 1 Ne py 5 -0.773407 1 Ne py + 7 0.170529 1 Ne px + Vector 7 Occ=0.000000D+00 E= 7.826978D-01 - MO Center= 6.8D-16, -3.4D-16, 1.2D-16, r^2= 1.1D+00 + MO Center= -1.5D-16, -7.3D-19, -6.1D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.978203 1 Ne px 4 -0.712789 1 Ne px - 8 -0.399379 1 Ne py 5 0.291016 1 Ne py - 9 0.208216 1 Ne pz 6 -0.151721 1 Ne pz - + 7 1.044198 1 Ne px 4 -0.760878 1 Ne px + 9 0.192877 1 Ne pz 8 -0.179409 1 Ne py + Vector 8 Occ=0.000000D+00 E= 7.826978D-01 - MO Center= 6.3D-16, 1.6D-15, 1.4D-16, r^2= 1.1D+00 + MO Center= -7.4D-17, -3.4D-17, 4.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.000117 1 Ne py 5 -0.728757 1 Ne py - 7 0.390507 1 Ne px 4 -0.284551 1 Ne px - + 9 1.057559 1 Ne pz 6 -0.770614 1 Ne pz + 7 -0.200771 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.052384D+00 - MO Center= -1.2D-15, -1.3D-15, -6.0D-16, r^2= 9.2D-01 + MO Center= 1.6D-16, -1.6D-16, -4.3D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.610030 1 Ne s 2 -1.478382 1 Ne s 10 -0.538937 1 Ne dxx 13 -0.538937 1 Ne dyy 15 -0.538937 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.581567D+00 - MO Center= -3.1D-17, 2.9D-16, 2.1D-16, r^2= 4.1D-01 + MO Center= -9.5D-17, 7.2D-17, -1.4D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.335435 1 Ne dxy 12 1.056602 1 Ne dxz - 14 0.168093 1 Ne dyz - + 12 -1.096775 1 Ne dxz 11 1.003742 1 Ne dxy + 14 0.789883 1 Ne dyz 10 0.207794 1 Ne dxx + 13 -0.198946 1 Ne dyy + Vector 11 Occ=0.000000D+00 E= 2.581567D+00 - MO Center= -6.7D-17, 5.5D-17, -1.1D-16, r^2= 4.1D-01 + MO Center= -1.4D-16, 1.2D-16, -6.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.138331 1 Ne dxz 14 -1.067437 1 Ne dyz - 11 -0.732971 1 Ne dxy - + 10 0.728619 1 Ne dxx 14 0.692516 1 Ne dyz + 13 -0.656686 1 Ne dyy 11 -0.624156 1 Ne dxy + 12 0.443010 1 Ne dxz + Vector 12 Occ=0.000000D+00 E= 2.581567D+00 - MO Center= -3.2D-17, 5.1D-17, 4.9D-17, r^2= 4.1D-01 + MO Center= 1.5D-16, 1.2D-16, 6.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.969586 1 Ne dxx 15 -0.631545 1 Ne dzz - 13 -0.338041 1 Ne dyy 14 -0.209152 1 Ne dyz - 11 0.184573 1 Ne dxy - + 14 1.142876 1 Ne dyz 12 1.005597 1 Ne dxz + 11 0.473774 1 Ne dxy 10 -0.351037 1 Ne dxx + 13 0.324234 1 Ne dyy + Vector 13 Occ=0.000000D+00 E= 2.581567D+00 - MO Center= -4.7D-17, 9.3D-17, 1.0D-16, r^2= 4.1D-01 + MO Center= -4.2D-17, 1.1D-16, 1.2D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.277775 1 Ne dyz 12 0.717309 1 Ne dxz - 11 -0.589010 1 Ne dxy 15 -0.392020 1 Ne dzz - 13 0.301825 1 Ne dyy - + 11 1.173845 1 Ne dxy 12 0.766673 1 Ne dxz + 14 -0.768045 1 Ne dyz 10 0.359788 1 Ne dxx + 13 -0.298284 1 Ne dyy + Vector 14 Occ=0.000000D+00 E= 2.581567D+00 - MO Center= 9.4D-17, 1.4D-16, -7.1D-18, r^2= 4.1D-01 + MO Center= 3.1D-17, -5.0D-19, -3.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.877461 1 Ne dyy 15 -0.649944 1 Ne dzz - 11 0.546229 1 Ne dxy 14 -0.394801 1 Ne dyz - 12 -0.239810 1 Ne dxz 10 -0.227517 1 Ne dxx - + 15 0.995111 1 Ne dzz 13 -0.578864 1 Ne dyy + 10 -0.416247 1 Ne dxx + Vector 15 Occ=0.000000D+00 E= 4.737242D+00 - MO Center= -6.3D-17, -8.3D-17, -6.7D-17, r^2= 5.6D-01 + MO Center= 2.7D-17, 5.8D-18, -1.9D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.664942 1 Ne s 10 -1.419194 1 Ne dxx 13 -1.419194 1 Ne dyy 15 -1.419194 1 Ne dzz 1 -0.440073 1 Ne s 2 0.385437 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.046609D+01 + MO Center= -3.5D-18, -6.3D-19, -5.7D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999055 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.343043D+00 + MO Center= 6.3D-17, 2.0D-18, -3.6D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.573243 1 Ne s 3 0.511359 1 Ne s + 1 -0.259379 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-4.945459D-01 + MO Center= 5.2D-18, -3.6D-18, -6.7D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.806066 1 Ne py 8 0.326742 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-4.945459D-01 + MO Center= -1.1D-16, 1.0D-17, 8.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.631187 1 Ne pz 4 -0.502496 1 Ne px + 9 0.255854 1 Ne pz 7 -0.203689 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-4.945459D-01 + MO Center= -5.0D-17, 1.5D-17, 8.0D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.630727 1 Ne px 6 0.501935 1 Ne pz + 7 0.255668 1 Ne px 9 0.203461 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 7.826978D-01 + MO Center= -2.3D-17, 4.5D-17, 3.2D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.052017 1 Ne py 5 -0.766576 1 Ne py + 9 0.230164 1 Ne pz 6 -0.167714 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 7.826978D-01 + MO Center= 7.8D-16, 2.9D-17, -1.4D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.061220 1 Ne px 4 -0.773282 1 Ne px + 9 -0.179864 1 Ne pz + + Vector 8 Occ=0.000000D+00 E= 7.826978D-01 + MO Center= -4.9D-17, 1.2D-17, -8.3D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.036538 1 Ne pz 6 -0.755297 1 Ne pz + 8 -0.227593 1 Ne py 7 0.183105 1 Ne px + 5 0.165841 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.052384D+00 + MO Center= -7.4D-16, -1.3D-17, 2.1D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.610030 1 Ne s 2 -1.478382 1 Ne s + 10 -0.538937 1 Ne dxx 13 -0.538937 1 Ne dyy + 15 -0.538937 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.581567D+00 + MO Center= -1.4D-16, 1.3D-16, -5.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.240373 1 Ne dxy 10 -0.653696 1 Ne dxx + 15 0.420776 1 Ne dzz 14 -0.280519 1 Ne dyz + 12 -0.256009 1 Ne dxz 13 0.232920 1 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.581567D+00 + MO Center= 1.9D-16, -8.1D-17, -1.0D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.302057 1 Ne dyz 12 -0.611692 1 Ne dxz + 11 -0.555752 1 Ne dxy 10 -0.436456 1 Ne dxx + 15 0.330187 1 Ne dzz + + Vector 12 Occ=0.000000D+00 E= 2.581567D+00 + MO Center= 7.0D-17, 2.9D-17, 2.1D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.161750 1 Ne dxz 15 0.690274 1 Ne dzz + 11 -0.443331 1 Ne dxy 13 -0.380676 1 Ne dyy + 10 -0.309598 1 Ne dxx + + Vector 13 Occ=0.000000D+00 E= 2.581567D+00 + MO Center= 9.4D-17, -1.3D-17, -6.7D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.872784 1 Ne dyy 11 -0.603633 1 Ne dxy + 10 -0.510783 1 Ne dxx 12 0.458474 1 Ne dxz + 15 -0.362001 1 Ne dzz 14 -0.343562 1 Ne dyz + + Vector 14 Occ=0.000000D+00 E= 2.581567D+00 + MO Center= -5.1D-17, -6.7D-17, -2.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.043366 1 Ne dyz 12 1.000216 1 Ne dxz + 11 0.769221 1 Ne dxy 15 -0.326192 1 Ne dzz + 13 0.166699 1 Ne dyy 10 0.159493 1 Ne dxx + + Vector 15 Occ=0.000000D+00 E= 4.737242D+00 + MO Center= -5.0D-18, 3.4D-18, 7.0D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.664942 1 Ne s 10 -1.419194 1 Ne dxx + 13 -1.419194 1 Ne dyy 15 -1.419194 1 Ne dzz + 1 -0.440073 1 Ne s 2 0.385437 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.7s wall: 0.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 13 + overlap 1.000 1.000 0.970 0.722 0.742 0.976 0.920 0.920 1.000 0.644 + alpha 11 12 13 14 15 + beta 10 14 11 12 15 + overlap 0.800 0.847 0.846 0.705 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.21E-4 2.21E-4 2.24E-4 4.47E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.90E-2 1.90E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 9.40E-2 9.57E-2 9.70E-2 1.00E-1 1.00E-1 1.00E-1 2.01E-2 0.0 0.0 0.0 +dft:xcrho 30 42 55 8.00E-3 9.00E-3 1.00E-2 9.47E-3 9.84E-3 1.03E-2 1.87E-4 0.0 0.0 0.0 +dft:tabcd 30 42 55 1.00E-2 1.10E-2 1.20E-2 1.21E-2 1.25E-2 1.29E-2 2.35E-4 0.0 0.0 0.0 +dft:ebf 30 42 55 6.00E-3 8.00E-3 1.00E-2 6.05E-3 6.18E-3 6.44E-3 1.17E-4 0.0 0.0 0.0 +dft:excf 30 42 55 4.80E-2 5.02E-2 5.30E-2 4.88E-2 5.00E-2 5.21E-2 9.47E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.15E-4 5.16E-4 5.17E-4 4.70E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.62E-5 3.84E-5 7.68E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.84E-4 8.87E-4 8.91E-4 8.91E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 3.16E-3 3.16E-3 3.16E-3 6.31E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 9.70E-2 9.87E-2 0.10 0.10 0.10 0.10 2.02E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.50E-3 3.00E-3 1.87E-3 1.94E-3 1.96E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 6.25E-3 8.00E-3 7.98E-3 8.01E-3 8.03E-3 8.03E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.14 0.14 0.15 0.15 0.15 0.15 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F T 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F T T F 0.000000 1.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 T T F F F 1.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -25193,12 +43085,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.000 + HCTH147 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -25210,7 +43103,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25225,7 +43118,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -25234,17 +43127,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH147 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -25253,168 +43141,416 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 9.4 + Time prior to 1st pass: 9.4 - Time after variat. SCF: 46.4 - Time prior to 1st pass: 46.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9183879277 -1.29D+02 2.87D-03 7.63D-02 46.5 - d= 0,ls=0.0,diis 2 -128.9190322186 -6.44D-04 4.38D-04 8.15D-05 46.6 - d= 0,ls=0.0,diis 3 -128.9190302037 2.01D-06 2.48D-04 9.25D-05 46.8 - d= 0,ls=0.0,diis 4 -128.9190368985 -6.69D-06 4.61D-06 3.20D-08 46.9 - d= 0,ls=0.0,diis 5 -128.9190369009 -2.36D-09 8.13D-09 1.03D-13 47.0 + d= 0,ls=0.0,diis 1 -128.9183879272 -1.29D+02 1.44D-03 1.91D-02 9.4 + 1.44D-03 1.91D-02 + d= 0,ls=0.0,diis 2 -128.9190322181 -6.44D-04 2.19D-04 2.04D-05 9.4 + 2.19D-04 2.04D-05 + d= 0,ls=0.0,diis 3 -128.9190302035 2.01D-06 1.24D-04 2.31D-05 9.4 + 1.24D-04 2.31D-05 + d= 0,ls=0.0,diis 4 -128.9190368983 -6.69D-06 2.30D-06 8.00D-09 9.4 + 2.30D-06 8.00D-09 + d= 0,ls=0.0,diis 5 -128.9190369007 -2.36D-09 4.06D-09 2.57D-14 9.5 + 4.06D-09 2.57D-14 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.919036900897 - One electron energy = -182.535149711868 - Coulomb energy = 66.088057190594 - Exchange-Corr. energy = -12.471944379623 + Total DFT energy = -128.919036900704 + One electron energy = -182.535149711634 + Coulomb energy = 66.088057190514 + Exchange-Corr. energy = -12.471944379583 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999393247 - Total iterative time = 0.6s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.045818D+01 - MO Center= 2.1D-18, -3.3D-18, 1.0D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.045818D+01 + MO Center= 3.6D-18, -1.1D-18, -7.6D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999022 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.343103D+00 - MO Center= -1.8D-16, -5.4D-17, -2.2D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.343103D+00 + MO Center= 2.9D-17, -3.5D-17, -2.0D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.572841 1 Ne s 3 0.511120 1 Ne s 1 -0.259298 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-4.945686D-01 - MO Center= -1.4D-17, 8.3D-17, 1.4D-16, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-4.945686D-01 + MO Center= -1.3D-17, -4.6D-17, 5.9D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.590284 1 Ne py 6 0.537647 1 Ne pz - 8 0.239160 1 Ne py 9 0.217833 1 Ne pz - - Vector 4 Occ=2.000000D+00 E=-4.945686D-01 - MO Center= 3.2D-17, 1.1D-16, -1.3D-16, r^2= 3.5D-01 + 4 0.748408 1 Ne px 7 0.303225 1 Ne px + 5 0.258985 1 Ne py 6 0.154491 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-4.945686D-01 + MO Center= 3.2D-17, 3.4D-17, 2.7D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.601494 1 Ne pz 5 -0.530976 1 Ne py - 9 0.243701 1 Ne pz 8 -0.215130 1 Ne py - - Vector 5 Occ=2.000000D+00 E=-4.945686D-01 - MO Center= 1.8D-16, -4.0D-17, 1.9D-17, r^2= 3.5D-01 + 6 0.763979 1 Ne pz 9 0.309534 1 Ne pz + 5 -0.249605 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-4.945686D-01 + MO Center= -2.1D-17, 5.9D-17, 4.3D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.793835 1 Ne px 7 0.321630 1 Ne px - + 5 0.722274 1 Ne py 4 -0.293006 1 Ne px + 8 0.292636 1 Ne py 6 0.208623 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 7.852102D-01 - MO Center= -1.1D-16, -1.4D-15, -2.5D-16, r^2= 1.1D+00 + MO Center= 2.3D-16, -2.9D-16, 6.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.053576 1 Ne py 5 -0.767597 1 Ne py - 9 0.198829 1 Ne pz - + 9 0.928082 1 Ne pz 6 -0.676166 1 Ne pz + 8 -0.398676 1 Ne py 7 0.373549 1 Ne px + 5 0.290460 1 Ne py 4 -0.272154 1 Ne px + Vector 7 Occ=0.000000D+00 E= 7.852102D-01 - MO Center= -4.2D-17, -3.2D-17, 4.1D-16, r^2= 1.1D+00 + MO Center= -4.8D-17, 5.6D-17, 3.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.043386 1 Ne pz 6 -0.760173 1 Ne pz - 7 -0.198885 1 Ne px 8 -0.177784 1 Ne py - + 7 0.689294 1 Ne px 8 -0.622692 1 Ne py + 9 -0.544927 1 Ne pz 4 -0.502194 1 Ne px + 5 0.453670 1 Ne py 6 0.397014 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 7.852102D-01 - MO Center= -1.4D-15, 1.8D-16, -2.5D-16, r^2= 1.1D+00 + MO Center= 3.8D-17, 8.2D-17, -2.1D-18, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.053566 1 Ne px 4 -0.767589 1 Ne px - 9 0.177846 1 Ne pz - + 8 0.783026 1 Ne py 7 0.738344 1 Ne px + 5 -0.570484 1 Ne py 4 -0.537930 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.053344D+00 - MO Center= 1.7D-15, 1.2D-15, -6.3D-18, r^2= 9.2D-01 + MO Center= -1.6D-16, 1.5D-16, -5.8D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.608876 1 Ne s 2 -1.478647 1 Ne s 10 -0.538377 1 Ne dxx 13 -0.538377 1 Ne dyy 15 -0.538377 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.579955D+00 - MO Center= -1.7D-16, 4.5D-17, 1.6D-17, r^2= 4.1D-01 + MO Center= -1.9D-16, 1.0D-16, -2.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.331251 1 Ne dxz 14 -0.888069 1 Ne dyz - 11 -0.466326 1 Ne dxy 10 -0.265194 1 Ne dxx - 15 0.184227 1 Ne dzz - + 14 1.188790 1 Ne dyz 11 1.137957 1 Ne dxy + 12 -0.537093 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.579955D+00 - MO Center= -2.0D-17, -1.1D-16, 6.1D-17, r^2= 4.1D-01 + MO Center= 2.2D-16, 5.0D-17, 2.8D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.836630 1 Ne dyz 13 -0.738147 1 Ne dyy - 15 0.688408 1 Ne dzz 11 -0.369720 1 Ne dxy - 12 0.347672 1 Ne dxz - + 14 1.105380 1 Ne dyz 12 1.068329 1 Ne dxz + 11 -0.672423 1 Ne dxy 13 -0.240162 1 Ne dyy + 10 0.173982 1 Ne dxx + Vector 12 Occ=0.000000D+00 E= 2.579955D+00 - MO Center= -1.5D-16, 3.2D-17, 2.1D-17, r^2= 4.1D-01 + MO Center= -6.0D-17, 8.7D-17, 1.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.972739 1 Ne dxy 10 -0.758277 1 Ne dxx - 14 0.520926 1 Ne dyz 13 0.395132 1 Ne dyy - 15 0.363145 1 Ne dzz 12 0.237569 1 Ne dxz - + 13 0.911154 1 Ne dyy 10 -0.706915 1 Ne dxx + 12 0.444193 1 Ne dxz 14 0.239876 1 Ne dyz + 15 -0.204238 1 Ne dzz + Vector 13 Occ=0.000000D+00 E= 2.579955D+00 - MO Center= -1.1D-16, -2.2D-16, 4.4D-17, r^2= 4.1D-01 + MO Center= -2.0D-17, -1.3D-17, 4.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.052310 1 Ne dyz 12 0.899500 1 Ne dxz - 15 -0.596061 1 Ne dzz 13 0.305017 1 Ne dyy - 10 0.291044 1 Ne dxx - + 15 0.858315 1 Ne dzz 12 0.581684 1 Ne dxz + 11 0.571061 1 Ne dxy 10 -0.526166 1 Ne dxx + 13 -0.332149 1 Ne dyy 14 -0.296272 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.579955D+00 - MO Center= -1.5D-16, 1.0D-16, 4.0D-17, r^2= 4.1D-01 + MO Center= 5.5D-17, 1.7D-17, 7.8D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.296975 1 Ne dxy 10 0.517211 1 Ne dxx - 12 0.491280 1 Ne dxz 13 -0.446564 1 Ne dyy - 14 -0.364232 1 Ne dyz - + 12 1.017124 1 Ne dxz 11 0.961731 1 Ne dxy + 14 -0.468610 1 Ne dyz 15 -0.465944 1 Ne dzz + 10 0.438900 1 Ne dxx + Vector 15 Occ=0.000000D+00 E= 4.737823D+00 - MO Center= -1.6D-17, 1.4D-17, -1.3D-17, r^2= 5.6D-01 + MO Center= -1.0D-17, -8.7D-18, -2.2D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.666118 1 Ne s 10 -1.419406 1 Ne dxx 13 -1.419406 1 Ne dyy 15 -1.419406 1 Ne dzz 1 -0.440192 1 Ne s 2 0.385015 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.045818D+01 + MO Center= 8.0D-19, 5.8D-19, -4.4D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999022 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.343103D+00 + MO Center= 7.3D-17, -4.0D-17, -8.1D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.572841 1 Ne s 3 0.511120 1 Ne s + 1 -0.259298 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-4.945686D-01 + MO Center= 3.0D-17, -2.1D-17, 1.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.743306 1 Ne py 8 0.301158 1 Ne py + 4 0.277924 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-4.945686D-01 + MO Center= -1.3D-16, 9.2D-17, -2.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.751751 1 Ne px 7 0.304580 1 Ne px + 5 -0.289771 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-4.945686D-01 + MO Center= 1.9D-17, 6.1D-17, 1.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.792331 1 Ne pz 9 0.321021 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 7.852102D-01 + MO Center= 9.7D-16, -4.2D-16, -1.4D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.986039 1 Ne px 4 -0.718392 1 Ne px + 8 -0.403473 1 Ne py 5 0.293955 1 Ne py + 9 -0.157334 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 7.852102D-01 + MO Center= -2.2D-17, -1.6D-16, 3.4D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.947191 1 Ne pz 6 -0.690088 1 Ne pz + 8 -0.509282 1 Ne py 5 0.371044 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 7.852102D-01 + MO Center= -3.2D-16, -6.4D-16, -3.6D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.858870 1 Ne py 5 -0.625741 1 Ne py + 9 0.487742 1 Ne pz 7 0.429262 1 Ne px + 6 -0.355351 1 Ne pz 4 -0.312745 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.053344D+00 + MO Center= -5.7D-16, 1.2D-15, 3.5D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.608876 1 Ne s 2 -1.478647 1 Ne s + 10 -0.538377 1 Ne dxx 13 -0.538377 1 Ne dyy + 15 -0.538377 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.579955D+00 + MO Center= -5.9D-17, 9.4D-17, 6.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.381762 1 Ne dxy 12 0.867875 1 Ne dxz + 14 -0.346814 1 Ne dyz 15 0.250914 1 Ne dzz + 10 -0.209679 1 Ne dxx + + Vector 11 Occ=0.000000D+00 E= 2.579955D+00 + MO Center= -6.4D-17, 7.5D-17, -1.8D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.364097 1 Ne dyz 11 0.686320 1 Ne dxy + 12 -0.541378 1 Ne dxz 13 -0.348344 1 Ne dyy + 10 0.226807 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 2.579955D+00 + MO Center= 4.2D-17, 1.1D-17, 5.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.894186 1 Ne dxx 12 0.734733 1 Ne dxz + 13 -0.525660 1 Ne dyy 15 -0.368526 1 Ne dzz + + Vector 13 Occ=0.000000D+00 E= 2.579955D+00 + MO Center= 5.8D-17, 1.3D-16, 1.0D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.146982 1 Ne dxz 14 0.861795 1 Ne dyz + 11 -0.721229 1 Ne dxy 15 0.328728 1 Ne dzz + 10 -0.320397 1 Ne dxx + + Vector 14 Occ=0.000000D+00 E= 2.579955D+00 + MO Center= -8.9D-18, -7.9D-17, -8.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.823649 1 Ne dzz 13 0.774963 1 Ne dyy + 14 0.504921 1 Ne dyz 12 0.313533 1 Ne dxz + 11 0.289967 1 Ne dxy + + Vector 15 Occ=0.000000D+00 E= 4.737823D+00 + MO Center= 1.3D-17, 1.3D-17, -1.6D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.666118 1 Ne s 10 -1.419406 1 Ne dxx + 13 -1.419406 1 Ne dyy 15 -1.419406 1 Ne dzz + 1 -0.440192 1 Ne s 2 0.385015 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.7s wall: 0.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 4 7 6 8 9 11 + overlap 1.000 1.000 0.738 0.873 0.674 0.915 0.877 0.870 1.000 0.910 + alpha 11 12 13 14 15 + beta 13 14 10 10 15 + overlap 0.866 0.651 0.692 0.651 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.21E-4 2.22E-4 2.22E-4 4.44E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.87E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 9.60E-2 9.80E-2 0.10 0.10 0.10 0.10 1.99E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 7.00E-3 8.50E-3 1.00E-2 9.52E-3 9.83E-3 1.03E-2 2.07E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.00E-2 1.17E-2 1.30E-2 1.19E-2 1.24E-2 1.30E-2 2.60E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 4.00E-3 6.50E-3 8.00E-3 5.80E-3 6.14E-3 6.43E-3 1.29E-4 0.0 0.0 0.0 +dft:excf 30 42 50 4.60E-2 4.97E-2 5.30E-2 4.79E-2 5.00E-2 5.22E-2 1.04E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.12E-4 5.13E-4 5.13E-4 4.67E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.80E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.84E-4 8.86E-4 8.88E-4 8.88E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 2.00E-3 3.00E-3 3.14E-3 3.14E-3 3.14E-3 6.28E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 9.70E-2 9.90E-2 0.10 1.00E-1 1.00E-1 1.00E-1 2.00E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 0.0 0.0 1.86E-3 1.92E-3 1.94E-3 2.55E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 6.00E-3 8.00E-3 8.05E-3 8.09E-3 8.10E-3 8.10E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 5.88D-05s + + + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F T 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F T T F 0.000000 1.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 T T F F F 1.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -25432,12 +43568,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.000 + HCTH407 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -25449,7 +43586,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25464,7 +43601,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -25473,17 +43610,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH407 (AD Boese, NC Handy, J.Chem.Phys. 114, 5497 (2001) doi:10.1063/1.1347371) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -25492,169 +43624,409 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 9.5 + Time prior to 1st pass: 9.5 - Time after variat. SCF: 47.1 - Time prior to 1st pass: 47.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9236457477 -1.29D+02 2.52D-03 8.41D-02 47.2 - d= 0,ls=0.0,diis 2 -128.9243318995 -6.86D-04 3.73D-04 4.68D-05 47.3 - d= 0,ls=0.0,diis 3 -128.9243304546 1.44D-06 1.98D-04 6.26D-05 47.4 - d= 0,ls=0.0,diis 4 -128.9243349907 -4.54D-06 1.80D-06 4.59D-09 47.6 - d= 0,ls=0.0,diis 5 -128.9243349911 -3.46D-10 1.25D-08 2.41D-13 47.7 + d= 0,ls=0.0,diis 1 -128.9236457476 -1.29D+02 1.26D-03 2.10D-02 9.5 + 1.26D-03 2.10D-02 + d= 0,ls=0.0,diis 2 -128.9243318994 -6.86D-04 1.87D-04 1.17D-05 9.5 + 1.87D-04 1.17D-05 + d= 0,ls=0.0,diis 3 -128.9243304544 1.44D-06 9.90D-05 1.56D-05 9.6 + 9.90D-05 1.56D-05 + d= 0,ls=0.0,diis 4 -128.9243349905 -4.54D-06 9.00D-07 1.15D-09 9.6 + 9.00D-07 1.15D-09 + d= 0,ls=0.0,diis 5 -128.9243349909 -3.46D-10 6.25D-09 6.03D-14 9.6 + 6.25D-09 6.03D-14 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.924334991088 - One electron energy = -182.561695930907 - Coulomb energy = 66.118268085610 - Exchange-Corr. energy = -12.480907145792 + Total DFT energy = -128.924334990896 + One electron energy = -182.561695931002 + Coulomb energy = 66.118268085909 + Exchange-Corr. energy = -12.480907145803 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999396216 - Total iterative time = 0.6s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.045312D+01 - MO Center= -4.7D-19, 1.8D-18, 5.0D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.045312D+01 + MO Center= 1.2D-18, -3.1D-18, 7.6D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.998926 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.343658D+00 - MO Center= 3.6D-17, -4.6D-17, -4.3D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.343658D+00 + MO Center= 2.5D-17, -1.8D-17, -2.8D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.573460 1 Ne s 3 0.509147 1 Ne s 1 -0.259299 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-4.966911D-01 - MO Center= 1.8D-17, 2.0D-17, -2.9D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-4.966911D-01 + MO Center= 3.5D-17, 8.3D-17, 9.0D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.640903 1 Ne pz 5 -0.389672 1 Ne py - 4 0.298989 1 Ne px 9 0.258846 1 Ne pz - 8 -0.157379 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-4.966911D-01 - MO Center= -1.2D-16, -3.7D-17, 7.3D-17, r^2= 3.5D-01 + 5 0.795357 1 Ne py 8 0.321226 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-4.966911D-01 + MO Center= 2.9D-17, -8.4D-18, 5.3D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.728831 1 Ne px 6 -0.347354 1 Ne pz - 7 0.294358 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-4.966911D-01 - MO Center= -4.0D-17, -8.8D-17, -2.3D-17, r^2= 3.5D-01 + 6 0.795344 1 Ne pz 9 0.321221 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-4.966911D-01 + MO Center= -2.8D-17, 3.1D-17, -1.5D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.707111 1 Ne py 6 0.347252 1 Ne pz - 8 0.285585 1 Ne py 4 0.177219 1 Ne px - + 4 0.807418 1 Ne px 7 0.326097 1 Ne px + Vector 6 Occ=0.000000D+00 E= 7.811178D-01 - MO Center= 5.9D-16, 6.5D-16, -2.3D-16, r^2= 1.1D+00 + MO Center= 7.0D-18, -3.3D-16, 4.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.770405 1 Ne py 7 0.720879 1 Ne px - 5 -0.560733 1 Ne py 4 -0.524687 1 Ne px - 9 -0.217139 1 Ne pz 6 0.158043 1 Ne pz - + 8 1.043763 1 Ne py 5 -0.759695 1 Ne py + 7 -0.210973 1 Ne px 9 -0.162444 1 Ne pz + 4 0.153555 1 Ne px + Vector 7 Occ=0.000000D+00 E= 7.811178D-01 - MO Center= 2.3D-17, -1.2D-16, -5.8D-17, r^2= 1.1D+00 + MO Center= 1.8D-17, 4.4D-18, 4.4D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.751078 1 Ne py 7 0.714474 1 Ne px - 5 0.546666 1 Ne py 4 -0.520025 1 Ne px - 9 -0.292827 1 Ne pz 6 0.213132 1 Ne pz - + 7 1.013473 1 Ne px 4 -0.737648 1 Ne px + 9 0.268972 1 Ne pz 8 0.246712 1 Ne py + 6 -0.195769 1 Ne pz 5 -0.179567 1 Ne py + Vector 8 Occ=0.000000D+00 E= 7.811178D-01 - MO Center= 2.8D-16, 1.8D-18, 9.0D-16, r^2= 1.1D+00 + MO Center= 2.3D-16, 1.1D-17, -7.8D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.013628 1 Ne pz 6 -0.737762 1 Ne pz - 7 0.360831 1 Ne px 4 -0.262628 1 Ne px - + 9 1.030343 1 Ne pz 6 -0.749927 1 Ne pz + 7 -0.297830 1 Ne px 4 0.216774 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.055749D+00 - MO Center= -1.0D-15, -4.7D-16, -6.4D-16, r^2= 9.2D-01 + MO Center= -3.9D-16, 3.7D-16, 5.9D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.610033 1 Ne s 2 -1.478236 1 Ne s 10 -0.538858 1 Ne dxx 13 -0.538858 1 Ne dyy 15 -0.538858 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.579065D+00 - MO Center= -5.8D-17, 5.1D-17, 3.3D-18, r^2= 4.1D-01 + MO Center= 9.7D-17, 1.5D-16, 1.1D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.801869 1 Ne dyy 10 0.758849 1 Ne dxx - 11 0.747394 1 Ne dxy - + 11 0.928644 1 Ne dxy 14 0.784676 1 Ne dyz + 10 -0.635765 1 Ne dxx 13 0.491984 1 Ne dyy + 12 -0.433667 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.579065D+00 - MO Center= -1.3D-16, -2.4D-18, -5.3D-17, r^2= 4.1D-01 + MO Center= 8.1D-17, 8.4D-17, -5.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.390469 1 Ne dxy 10 -0.551874 1 Ne dxx - 15 0.404203 1 Ne dzz 14 0.294333 1 Ne dyz - + 11 0.878695 1 Ne dxy 10 0.755605 1 Ne dxx + 14 0.557953 1 Ne dyz 12 -0.450798 1 Ne dxz + 13 -0.389495 1 Ne dyy 15 -0.366110 1 Ne dzz + Vector 12 Occ=0.000000D+00 E= 2.579065D+00 - MO Center= -2.9D-17, -1.1D-17, 1.5D-16, r^2= 4.1D-01 + MO Center= -1.1D-16, -1.3D-16, 1.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.800907 1 Ne dzz 11 -0.708570 1 Ne dxy - 14 0.701229 1 Ne dyz 13 -0.536578 1 Ne dyy - 10 -0.264329 1 Ne dxx - + 14 1.431569 1 Ne dyz 11 -0.760870 1 Ne dxy + 12 0.574736 1 Ne dxz + Vector 13 Occ=0.000000D+00 E= 2.579065D+00 - MO Center= -1.5D-17, -1.9D-17, 1.0D-16, r^2= 4.1D-01 + MO Center= 8.1D-17, 1.1D-17, 3.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.395277 1 Ne dxz 14 0.893699 1 Ne dyz - 15 -0.287840 1 Ne dzz 13 0.151720 1 Ne dyy - + 12 1.499560 1 Ne dxz 11 0.852465 1 Ne dxy + 14 -0.153490 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.579065D+00 - MO Center= 3.2D-17, -5.7D-17, 2.1D-16, r^2= 4.1D-01 + MO Center= -1.1D-17, -4.8D-17, 1.4D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.273948 1 Ne dyz 12 -1.022255 1 Ne dxz - 15 -0.332363 1 Ne dzz 10 0.176591 1 Ne dxx - 13 0.155773 1 Ne dyy - + 15 0.917188 1 Ne dzz 13 -0.769507 1 Ne dyy + 11 0.244737 1 Ne dxy 12 -0.172376 1 Ne dxz + Vector 15 Occ=0.000000D+00 E= 4.736880D+00 - MO Center= -2.4D-17, -4.2D-17, -1.3D-17, r^2= 5.6D-01 + MO Center= -3.9D-17, 5.5D-18, 1.6D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.665363 1 Ne s 10 -1.419221 1 Ne dxx 13 -1.419221 1 Ne dyy 15 -1.419221 1 Ne dzz 1 -0.440414 1 Ne s 2 0.385669 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.045312D+01 + MO Center= -6.8D-18, 7.2D-20, -1.6D-18, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998926 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.343658D+00 + MO Center= 8.4D-17, -1.3D-17, 5.6D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.573460 1 Ne s 3 0.509147 1 Ne s + 1 -0.259299 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-4.966911D-01 + MO Center= -1.4D-17, 1.8D-17, -2.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.788946 1 Ne py 8 0.318637 1 Ne py + 6 -0.171501 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-4.966911D-01 + MO Center= -9.2D-18, -1.1D-17, -4.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.777793 1 Ne pz 9 0.314132 1 Ne pz + 5 0.166939 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-4.966911D-01 + MO Center= 1.1D-16, -6.2D-18, -1.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.795413 1 Ne px 7 0.321249 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 7.811178D-01 + MO Center= 8.1D-17, 3.5D-16, 9.8D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.062904 1 Ne py 5 -0.773627 1 Ne py + 7 0.166653 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 7.811178D-01 + MO Center= 1.4D-16, -2.4D-17, 6.9D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.000180 1 Ne px 4 -0.727973 1 Ne px + 9 0.359791 1 Ne pz 6 -0.261871 1 Ne pz + 8 -0.174732 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 7.811178D-01 + MO Center= -8.8D-17, -4.0D-17, 3.6D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.013948 1 Ne pz 6 -0.737994 1 Ne pz + 7 -0.363604 1 Ne px 4 0.264646 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.055749D+00 + MO Center= -7.5D-17, -2.9D-16, -6.1D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.610033 1 Ne s 2 -1.478236 1 Ne s + 10 -0.538858 1 Ne dxx 13 -0.538858 1 Ne dyy + 15 -0.538858 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.579065D+00 + MO Center= 6.0D-17, -4.3D-17, 9.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.427906 1 Ne dxy 12 -0.524443 1 Ne dxz + 15 -0.457371 1 Ne dzz 13 0.328235 1 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.579065D+00 + MO Center= -1.1D-16, -5.3D-17, 1.0D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.450361 1 Ne dxz 13 0.485198 1 Ne dyy + 14 -0.371866 1 Ne dyz 15 -0.316824 1 Ne dzz + 11 0.172859 1 Ne dxy 10 -0.168374 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 2.579065D+00 + MO Center= 2.0D-17, 7.1D-17, -4.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.600133 1 Ne dyz 10 -0.334879 1 Ne dxx + 13 0.284872 1 Ne dyy 12 0.178837 1 Ne dxz + + Vector 13 Occ=0.000000D+00 E= 2.579065D+00 + MO Center= -1.2D-16, 1.0D-16, -2.0D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.882416 1 Ne dxx 15 -0.678228 1 Ne dzz + 11 -0.464132 1 Ne dxy 14 0.424363 1 Ne dyz + 12 0.209307 1 Ne dxz 13 -0.204188 1 Ne dyy + + Vector 14 Occ=0.000000D+00 E= 2.579065D+00 + MO Center= 2.5D-17, 2.1D-17, 4.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.836533 1 Ne dxy 12 0.738661 1 Ne dxz + 13 -0.730753 1 Ne dyy 15 0.477431 1 Ne dzz + 14 0.319951 1 Ne dyz 10 0.253322 1 Ne dxx + + Vector 15 Occ=0.000000D+00 E= 4.736880D+00 + MO Center= -7.5D-18, -8.8D-18, -1.2D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.665363 1 Ne s 10 -1.419221 1 Ne dxx + 13 -1.419221 1 Ne dyy 15 -1.419221 1 Ne dzz + 1 -0.440414 1 Ne s 2 0.385669 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.7s wall: 0.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 12 + overlap 1.000 1.000 0.926 0.915 0.987 0.918 0.920 0.994 1.000 0.594 + alpha 11 12 13 14 15 + beta 10 12 11 14 15 + overlap 0.614 0.797 0.784 0.668 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.13E-4 2.13E-4 2.14E-4 4.28E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.77E-2 1.80E-2 1.92E-2 1.92E-2 1.93E-2 1.93E-2 0.0 0.0 0.0 +dft: xc 5 5 5 9.60E-2 9.77E-2 9.90E-2 9.93E-2 9.93E-2 9.93E-2 1.99E-2 0.0 0.0 0.0 +dft:xcrho 30 42 55 1.00E-2 1.15E-2 1.40E-2 9.27E-3 9.85E-3 1.04E-2 1.89E-4 0.0 0.0 0.0 +dft:tabcd 30 42 55 1.10E-2 1.32E-2 1.80E-2 1.22E-2 1.26E-2 1.31E-2 2.38E-4 0.0 0.0 0.0 +dft:ebf 30 42 55 3.00E-3 4.50E-3 7.00E-3 6.01E-3 6.14E-3 6.42E-3 1.17E-4 0.0 0.0 0.0 +dft:excf 30 42 55 4.70E-2 4.87E-2 5.10E-2 4.80E-2 5.00E-2 5.21E-2 9.48E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.12E-4 5.14E-4 5.15E-4 4.68E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.65E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 9.99E-4 1.00E-3 8.92E-4 8.98E-4 9.11E-4 9.11E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 3.16E-3 3.16E-3 3.16E-3 6.32E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 9.60E-2 9.77E-2 9.90E-2 0.10 0.10 0.10 2.00E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 2.00E-3 3.00E-3 1.89E-3 1.95E-3 1.97E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 6.50E-3 8.00E-3 7.88E-3 7.92E-3 7.93E-3 7.93E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F T 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F T T F 0.000000 1.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 T T F F F 1.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -25672,12 +44044,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.000 + HCTH407+ Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -25689,7 +44062,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25704,7 +44077,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -25713,17 +44086,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH407P (AD Boese, A Chandra, JML Martin, D Marx, J.Chem.Phys. 119, 5965 (2003) doi:10.1063/1.1599338) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -25732,166 +44100,410 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 9.6 + Time prior to 1st pass: 9.6 - Time after variat. SCF: 47.8 - Time prior to 1st pass: 47.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9253781342 -1.29D+02 1.95D-03 7.29D-02 47.9 - d= 0,ls=0.0,diis 2 -128.9259492242 -5.71D-04 4.14D-04 5.42D-05 48.0 - d= 0,ls=0.0,diis 3 -128.9259473368 1.89D-06 2.21D-04 7.82D-05 48.1 - d= 0,ls=0.0,diis 4 -128.9259530148 -5.68D-06 2.37D-06 8.15D-09 48.3 - d= 0,ls=0.0,diis 5 -128.9259530154 -6.13D-10 1.10D-08 1.86D-13 48.5 + d= 0,ls=0.0,diis 1 -128.9253781344 -1.29D+02 9.76D-04 1.82D-02 9.7 + 9.76D-04 1.82D-02 + d= 0,ls=0.0,diis 2 -128.9259492243 -5.71D-04 2.07D-04 1.35D-05 9.7 + 2.07D-04 1.35D-05 + d= 0,ls=0.0,diis 3 -128.9259473366 1.89D-06 1.10D-04 1.95D-05 9.7 + 1.10D-04 1.95D-05 + d= 0,ls=0.0,diis 4 -128.9259530146 -5.68D-06 1.19D-06 2.04D-09 9.7 + 1.19D-06 2.04D-09 + d= 0,ls=0.0,diis 5 -128.9259530152 -6.13D-10 5.49D-09 4.64D-14 9.7 + 5.49D-09 4.64D-14 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.925953015391 - One electron energy = -182.563317822943 - Coulomb energy = 66.120776421997 - Exchange-Corr. energy = -12.483411614444 + Total DFT energy = -128.925953015199 + One electron energy = -182.563317823191 + Coulomb energy = 66.120776422470 + Exchange-Corr. energy = -12.483411614479 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999394878 - Total iterative time = 0.8s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.045393D+01 - MO Center= -9.9D-19, 2.4D-18, 3.7D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.045393D+01 + MO Center= 4.5D-19, 9.7D-19, -1.5D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999048 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.344079D+00 - MO Center= -4.2D-17, -6.7D-17, -1.1D-16, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.344079D+00 + MO Center= 9.5D-17, 8.9D-18, 6.6D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.575587 1 Ne s 3 0.505752 1 Ne s 1 -0.259211 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-4.936330D-01 - MO Center= -9.9D-18, 2.5D-16, 1.6D-18, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-4.936330D-01 + MO Center= -2.0D-17, -5.8D-18, 3.3D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.802998 1 Ne py 8 0.324784 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-4.936330D-01 - MO Center= 1.3D-16, 1.9D-17, 2.1D-16, r^2= 3.5D-01 + 5 0.659811 1 Ne py 4 0.436834 1 Ne px + 8 0.266870 1 Ne py 7 0.176684 1 Ne px + 6 0.159342 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-4.936330D-01 + MO Center= 3.7D-17, 4.2D-18, -1.6D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.690865 1 Ne pz 4 0.413264 1 Ne px - 9 0.279430 1 Ne pz 7 0.167151 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-4.936330D-01 - MO Center= 3.4D-17, 9.5D-17, 3.6D-17, r^2= 3.5D-01 + 6 0.790314 1 Ne pz 9 0.319653 1 Ne pz + 5 -0.155076 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-4.936330D-01 + MO Center= -1.2D-16, 1.1D-16, -4.9D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.693120 1 Ne px 6 -0.409724 1 Ne pz - 7 0.280342 1 Ne px 9 -0.165719 1 Ne pz - + 4 0.676624 1 Ne px 5 -0.438367 1 Ne py + 7 0.273670 1 Ne px 8 -0.177304 1 Ne py + Vector 6 Occ=0.000000D+00 E= 7.834149D-01 - MO Center= -1.4D-15, -1.5D-15, -3.2D-16, r^2= 1.1D+00 + MO Center= 5.8D-17, -1.3D-15, 1.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.788588 1 Ne py 7 0.717784 1 Ne px - 5 -0.574228 1 Ne py 4 -0.522671 1 Ne px - 9 0.151708 1 Ne pz - + 8 1.070405 1 Ne py 5 -0.779440 1 Ne py + Vector 7 Occ=0.000000D+00 E= 7.834149D-01 - MO Center= -1.6D-18, 2.5D-16, -1.3D-15, r^2= 1.1D+00 + MO Center= 9.1D-16, 2.0D-16, 1.4D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.056463 1 Ne pz 6 -0.769287 1 Ne pz - 8 -0.209615 1 Ne py 5 0.152636 1 Ne py - + 9 0.907137 1 Ne pz 6 -0.660552 1 Ne pz + 7 0.568700 1 Ne px 4 -0.414112 1 Ne px + Vector 8 Occ=0.000000D+00 E= 7.834149D-01 - MO Center= 5.2D-16, -4.0D-16, -9.4D-17, r^2= 1.1D+00 + MO Center= -2.2D-16, 4.5D-17, 1.5D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.803018 1 Ne px 8 -0.703058 1 Ne py - 4 -0.584735 1 Ne px 5 0.511948 1 Ne py - + 7 0.910990 1 Ne px 4 -0.663358 1 Ne px + 9 -0.574150 1 Ne pz 6 0.418080 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.060107D+00 - MO Center= 7.8D-16, 1.4D-15, 1.5D-15, r^2= 9.2D-01 + MO Center= -8.8D-16, 9.8D-16, -1.7D-15, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.611413 1 Ne s 2 -1.477330 1 Ne s 10 -0.539203 1 Ne dxx 13 -0.539203 1 Ne dyy 15 -0.539203 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.581795D+00 - MO Center= 4.1D-17, 8.8D-18, -1.0D-17, r^2= 4.1D-01 + MO Center= 2.3D-16, -1.9D-16, 2.9D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.886889 1 Ne dxx 15 -0.789026 1 Ne dzz - 12 -0.313971 1 Ne dxz 14 -0.204893 1 Ne dyz - + 11 1.259851 1 Ne dxy 14 0.972526 1 Ne dyz + 12 -0.683297 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.581795D+00 - MO Center= -8.0D-17, 5.0D-17, -3.7D-17, r^2= 4.1D-01 + MO Center= 3.0D-17, -5.7D-17, 2.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.928181 1 Ne dyy 12 -0.469991 1 Ne dxz - 15 -0.468107 1 Ne dzz 10 -0.460074 1 Ne dxx - 14 -0.346597 1 Ne dyz 11 -0.272680 1 Ne dxy - + 14 1.089209 1 Ne dyz 13 -0.603500 1 Ne dyy + 12 0.570322 1 Ne dxz 11 -0.538290 1 Ne dxy + 10 0.464512 1 Ne dxx + Vector 12 Occ=0.000000D+00 E= 2.581795D+00 - MO Center= -1.4D-16, -7.1D-17, 7.3D-18, r^2= 4.1D-01 + MO Center= -4.4D-17, 1.2D-16, 9.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.238937 1 Ne dxz 11 0.967593 1 Ne dxy - 15 -0.364855 1 Ne dzz 13 0.328758 1 Ne dyy - 14 0.209262 1 Ne dyz - + 14 0.865883 1 Ne dyz 13 0.761582 1 Ne dyy + 12 0.574192 1 Ne dxz 10 -0.502486 1 Ne dxx + 11 -0.348271 1 Ne dxy 15 -0.259096 1 Ne dzz + Vector 13 Occ=0.000000D+00 E= 2.581795D+00 - MO Center= 6.1D-18, -2.7D-17, -1.2D-16, r^2= 4.1D-01 + MO Center= 1.3D-17, -3.0D-17, -2.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.079055 1 Ne dyz 12 -0.974502 1 Ne dxz - 11 0.934300 1 Ne dxy - + 12 1.370421 1 Ne dxz 11 0.997549 1 Ne dxy + 14 -0.330540 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.581795D+00 - MO Center= -1.0D-17, -4.9D-17, 1.5D-17, r^2= 4.1D-01 + MO Center= -9.1D-17, -6.2D-18, 4.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.276612 1 Ne dyz 11 -1.046172 1 Ne dxy - 12 0.442618 1 Ne dxz - + 15 0.953991 1 Ne dzz 10 -0.729080 1 Ne dxx + 13 -0.224911 1 Ne dyy + Vector 15 Occ=0.000000D+00 E= 4.741126D+00 - MO Center= -1.6D-17, -1.7D-17, 1.4D-17, r^2= 5.6D-01 + MO Center= 1.6D-17, 3.1D-17, -4.5D-18, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.664658 1 Ne s 10 -1.419087 1 Ne dxx 13 -1.419087 1 Ne dyy 15 -1.419087 1 Ne dzz 1 -0.440198 1 Ne s 2 0.385976 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.045393D+01 + MO Center= -7.5D-18, 3.6D-18, -2.1D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999048 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.344079D+00 + MO Center= 9.1D-17, -4.8D-18, -3.2D-18, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.575587 1 Ne s 3 0.505752 1 Ne s + 1 -0.259211 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-4.936330D-01 + MO Center= -1.9D-17, 3.2D-18, 8.2D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.805500 1 Ne pz 9 0.325796 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-4.936330D-01 + MO Center= -3.4D-17, -4.2D-17, -7.4D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.716896 1 Ne px 5 0.369961 1 Ne py + 7 0.289959 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-4.936330D-01 + MO Center= -9.5D-17, 1.1D-16, -3.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.715524 1 Ne py 4 -0.370958 1 Ne px + 8 0.289404 1 Ne py 7 -0.150039 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 7.834149D-01 + MO Center= 3.0D-16, -8.9D-16, 3.8D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.946067 1 Ne py 5 -0.688900 1 Ne py + 9 -0.407354 1 Ne pz 7 -0.314833 1 Ne px + 6 0.296624 1 Ne pz 4 0.229253 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 7.834149D-01 + MO Center= 8.8D-17, 4.1D-17, -8.8D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.029465 1 Ne px 4 -0.749628 1 Ne px + 8 0.303228 1 Ne py 5 -0.220802 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 7.834149D-01 + MO Center= -2.1D-17, -2.3D-17, -7.8D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.992879 1 Ne pz 6 -0.722987 1 Ne pz + 8 0.416065 1 Ne py 5 -0.302967 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.060107D+00 + MO Center= -3.9D-16, 7.2D-16, -9.5D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.611413 1 Ne s 2 -1.477330 1 Ne s + 10 -0.539203 1 Ne dxx 13 -0.539203 1 Ne dyy + 15 -0.539203 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.581795D+00 + MO Center= 2.6D-17, -4.1D-17, 2.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.930921 1 Ne dxy 15 0.734311 1 Ne dzz + 10 -0.633994 1 Ne dxx 14 0.392110 1 Ne dyz + 12 -0.277823 1 Ne dxz + + Vector 11 Occ=0.000000D+00 E= 2.581795D+00 + MO Center= -4.1D-17, 8.7D-17, -2.0D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.252601 1 Ne dxy 14 0.635191 1 Ne dyz + 15 -0.554681 1 Ne dzz 10 0.428350 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 2.581795D+00 + MO Center= 9.6D-18, -7.2D-18, -6.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.476505 1 Ne dyz 11 -0.667488 1 Ne dxy + 12 0.534471 1 Ne dxz 13 -0.161142 1 Ne dyy + + Vector 13 Occ=0.000000D+00 E= 2.581795D+00 + MO Center= -3.9D-17, -1.8D-17, 6.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.395111 1 Ne dxz 13 0.517805 1 Ne dyy + 10 -0.446035 1 Ne dxx 14 -0.291196 1 Ne dyz + 11 0.156299 1 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.581795D+00 + MO Center= 8.4D-17, -4.4D-17, 5.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.823119 1 Ne dxz 13 -0.824553 1 Ne dyy + 10 0.463473 1 Ne dxx 14 -0.421806 1 Ne dyz + 15 0.361080 1 Ne dzz 11 0.307254 1 Ne dxy + + Vector 15 Occ=0.000000D+00 E= 4.741126D+00 + MO Center= 3.2D-17, 5.1D-18, 5.1D-20, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.664658 1 Ne s 10 -1.419087 1 Ne dxx + 13 -1.419087 1 Ne dyy 15 -1.419087 1 Ne dzz + 1 -0.440198 1 Ne s 2 0.385976 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.8s wall: 0.8s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 8 7 9 11 + overlap 1.000 1.000 0.849 0.964 0.864 0.926 0.802 0.860 1.000 0.705 + alpha 11 12 13 14 15 + beta 12 14 13 10 15 + overlap 0.843 0.636 0.690 0.778 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.13E-4 2.14E-4 2.16E-4 4.32E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.90E-2 1.90E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 9.40E-2 9.50E-2 9.60E-2 9.90E-2 9.90E-2 9.90E-2 1.98E-2 0.0 0.0 0.0 +dft:xcrho 30 42 55 7.00E-3 8.75E-3 1.20E-2 9.57E-3 9.84E-3 1.02E-2 1.86E-4 0.0 0.0 0.0 +dft:tabcd 30 42 55 1.20E-2 1.40E-2 1.70E-2 1.21E-2 1.24E-2 1.29E-2 2.35E-4 0.0 0.0 0.0 +dft:ebf 30 42 55 4.00E-3 7.00E-3 9.00E-3 5.96E-3 6.19E-3 6.45E-3 1.17E-4 0.0 0.0 0.0 +dft:excf 30 42 55 4.30E-2 4.80E-2 5.10E-2 4.82E-2 5.00E-2 5.20E-2 9.46E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.11E-4 5.12E-4 5.15E-4 4.68E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.55E-5 3.70E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 9.21E-4 9.21E-4 9.21E-4 9.21E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 3.16E-3 3.16E-3 3.16E-3 6.33E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 9.50E-2 9.60E-2 9.70E-2 0.10 0.10 0.10 1.99E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.00E-3 1.00E-3 1.86E-3 1.92E-3 1.94E-3 2.56E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 6.25E-3 8.00E-3 7.90E-3 7.93E-3 7.95E-3 7.95E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F T 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F T T F 0.000000 1.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 T T F F F 1.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -25909,12 +44521,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.000 + HCTHP1/4 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -25926,7 +44539,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25941,7 +44554,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -25950,17 +44563,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTHP14 (G Menconi, PJ Wilson, DJ Tozer, J.Chem.Phys. 114, 3958 (2001) doi:10.1063/1.1342776) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -25969,169 +44577,418 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 9.8 + Time prior to 1st pass: 9.8 - Time after variat. SCF: 48.6 - Time prior to 1st pass: 48.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9525905702 -1.29D+02 4.82D-03 1.32D-01 48.7 - d= 0,ls=0.0,diis 2 -128.9535884345 -9.98D-04 3.09D-03 3.50D-03 48.9 - d= 0,ls=0.0,diis 3 -128.9535263023 6.21D-05 1.65D-03 4.24D-03 49.0 - d= 0,ls=0.0,diis 4 -128.9538327333 -3.06D-04 5.23D-06 4.25D-08 49.1 - d= 0,ls=0.0,diis 5 -128.9538327364 -3.10D-09 1.15D-08 2.40D-13 49.3 + d= 0,ls=0.0,diis 1 -128.9525905693 -1.29D+02 2.41D-03 3.31D-02 9.8 + 2.41D-03 3.31D-02 + d= 0,ls=0.0,diis 2 -128.9535884335 -9.98D-04 1.55D-03 8.75D-04 9.8 + 1.55D-03 8.75D-04 + d= 0,ls=0.0,diis 3 -128.9535263021 6.21D-05 8.23D-04 1.06D-03 9.8 + 8.23D-04 1.06D-03 + d= 0,ls=0.0,diis 4 -128.9538327331 -3.06D-04 2.61D-06 1.06D-08 9.8 + 2.61D-06 1.06D-08 + d= 0,ls=0.0,diis 5 -128.9538327362 -3.10D-09 5.75D-09 6.01D-14 9.9 + 5.75D-09 6.01D-14 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.953832736435 - One electron energy = -182.444008023093 - Coulomb energy = 65.981491327056 - Exchange-Corr. energy = -12.491316040398 + Total DFT energy = -128.953832736242 + One electron energy = -182.444008022468 + Coulomb energy = 65.981491326527 + Exchange-Corr. energy = -12.491316040301 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999386007 - Total iterative time = 0.7s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.041591D+01 - MO Center= -9.9D-19, 1.2D-18, -5.0D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.041591D+01 + MO Center= 9.9D-18, 8.8D-18, 7.8D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.998502 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.360242D+00 - MO Center= -8.1D-17, 6.0D-18, -3.4D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.360242D+00 + MO Center= -7.2D-17, -7.4D-17, 5.9D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.568433 1 Ne s 3 0.517477 1 Ne s 1 -0.259750 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-5.196464D-01 - MO Center= 2.9D-17, -6.7D-17, -4.8D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-5.196464D-01 + MO Center= -3.0D-18, 1.6D-17, 2.5D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.628009 1 Ne py 6 0.487499 1 Ne pz - 8 0.256405 1 Ne py 9 0.199037 1 Ne pz - - Vector 4 Occ=2.000000D+00 E=-5.196464D-01 - MO Center= 4.8D-18, -1.9D-17, -1.9D-17, r^2= 3.5D-01 + 5 0.734097 1 Ne py 6 -0.331288 1 Ne pz + 8 0.299719 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-5.196464D-01 + MO Center= 5.2D-17, -2.7D-17, -1.4D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.794942 1 Ne px 7 0.324561 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-5.196464D-01 - MO Center= -1.3D-17, -9.0D-17, 9.7D-17, r^2= 3.5D-01 + 6 0.671263 1 Ne pz 4 -0.321634 1 Ne px + 5 0.307782 1 Ne py 9 0.274065 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-5.196464D-01 + MO Center= 1.2D-17, -3.8D-17, 2.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.635119 1 Ne pz 5 -0.495256 1 Ne py - 9 0.259308 1 Ne pz 8 -0.202204 1 Ne py - + 4 0.738377 1 Ne px 7 0.301466 1 Ne px + 6 0.297367 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 7.523889D-01 - MO Center= -1.0D-16, 1.1D-15, -2.3D-16, r^2= 1.1D+00 + MO Center= 2.1D-16, 1.4D-15, 4.6D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.050368 1 Ne py 5 -0.767098 1 Ne py - 9 -0.197939 1 Ne pz - + 8 0.992195 1 Ne py 5 -0.724614 1 Ne py + 9 0.373057 1 Ne pz 6 -0.272449 1 Ne pz + 7 0.186874 1 Ne px + Vector 7 Occ=0.000000D+00 E= 7.523889D-01 - MO Center= 3.9D-16, -8.3D-17, -3.0D-16, r^2= 1.1D+00 + MO Center= 7.5D-18, 1.1D-18, 4.9D-18, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.859129 1 Ne px 9 -0.648153 1 Ne pz - 4 -0.627434 1 Ne px 6 0.473355 1 Ne pz - + 7 0.985965 1 Ne px 4 -0.720064 1 Ne px + 9 -0.431114 1 Ne pz 6 0.314849 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 7.523889D-01 - MO Center= 9.8D-16, 4.0D-16, 1.3D-15, r^2= 1.1D+00 + MO Center= -4.1D-16, 3.8D-16, -9.3D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.836219 1 Ne pz 7 0.635885 1 Ne px - 6 -0.610702 1 Ne pz 4 -0.464396 1 Ne px - 8 0.234377 1 Ne py 5 -0.171169 1 Ne py - + 9 0.912970 1 Ne pz 6 -0.666754 1 Ne pz + 8 -0.416577 1 Ne py 7 0.389223 1 Ne px + 5 0.304232 1 Ne py 4 -0.284255 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.019778D+00 - MO Center= -1.1D-15, -1.4D-15, -8.2D-16, r^2= 9.2D-01 + MO Center= 1.3D-16, -1.8D-15, 1.5D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.614035 1 Ne s 2 -1.479317 1 Ne s 10 -0.541926 1 Ne dxx 13 -0.541926 1 Ne dyy 15 -0.541926 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.558313D+00 - MO Center= -1.6D-16, -2.1D-17, 1.6D-17, r^2= 4.1D-01 + MO Center= 6.9D-17, -9.2D-17, -1.1D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.106483 1 Ne dxy 12 0.881029 1 Ne dxz - 10 0.561879 1 Ne dxx 15 -0.392379 1 Ne dzz - 13 -0.169500 1 Ne dyy - + 14 1.151306 1 Ne dyz 11 -0.858295 1 Ne dxy + 10 -0.466200 1 Ne dxx 12 0.463478 1 Ne dxz + 13 0.366316 1 Ne dyy + Vector 11 Occ=0.000000D+00 E= 2.558313D+00 - MO Center= -8.1D-18, -6.8D-17, 1.2D-16, r^2= 4.1D-01 + MO Center= -2.7D-17, 4.0D-17, 5.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.312381 1 Ne dxz 14 -0.773539 1 Ne dyz - 11 -0.504793 1 Ne dxy 10 -0.342975 1 Ne dxx - 15 0.305261 1 Ne dzz - + 14 1.249113 1 Ne dyz 11 0.696999 1 Ne dxy + 13 -0.518759 1 Ne dyy 10 0.434639 1 Ne dxx + 12 -0.153984 1 Ne dxz + Vector 12 Occ=0.000000D+00 E= 2.558313D+00 - MO Center= -3.3D-17, 4.2D-17, -1.8D-17, r^2= 4.1D-01 + MO Center= 1.1D-16, 8.2D-17, 3.4D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.854556 1 Ne dzz 11 0.843423 1 Ne dxy - 13 -0.536754 1 Ne dyy 10 -0.317802 1 Ne dxx - 14 0.205674 1 Ne dyz - + 11 1.319411 1 Ne dxy 10 -0.580080 1 Ne dxx + 13 0.521827 1 Ne dyy + Vector 13 Occ=0.000000D+00 E= 2.558313D+00 - MO Center= -1.4D-17, 6.5D-18, -1.2D-18, r^2= 4.1D-01 + MO Center= 1.6D-16, -4.4D-18, 1.3D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.334045 1 Ne dyz 11 -0.700956 1 Ne dxy - 12 0.614747 1 Ne dxz 13 -0.332328 1 Ne dyy - 10 0.236420 1 Ne dxx - + 12 1.624484 1 Ne dxz 13 -0.296461 1 Ne dyy + 14 -0.257130 1 Ne dyz 11 0.173888 1 Ne dxy + 15 0.164275 1 Ne dzz + Vector 14 Occ=0.000000D+00 E= 2.558313D+00 - MO Center= -3.1D-17, 5.6D-17, 5.2D-17, r^2= 4.1D-01 + MO Center= -5.8D-17, 4.7D-17, -3.1D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.755844 1 Ne dyy 14 0.759590 1 Ne dyz - 10 -0.640131 1 Ne dxx 11 0.564072 1 Ne dxy - 12 0.340487 1 Ne dxz - + 15 0.975995 1 Ne dzz 10 -0.489673 1 Ne dxx + 13 -0.486322 1 Ne dyy 12 -0.316510 1 Ne dxz + 14 -0.188861 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 4.718125D+00 - MO Center= -7.1D-17, -8.7D-18, -6.7D-19, r^2= 5.6D-01 + MO Center= -2.6D-17, -1.5D-17, 1.3D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.659835 1 Ne s 10 -1.418060 1 Ne dxx 13 -1.418060 1 Ne dyy 15 -1.418060 1 Ne dzz 1 -0.441107 1 Ne s 2 0.388937 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.041591D+01 + MO Center= -3.3D-18, -6.0D-19, -6.7D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998502 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.360242D+00 + MO Center= 8.7D-20, -3.2D-18, -1.1D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.568433 1 Ne s 3 0.517477 1 Ne s + 1 -0.259750 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-5.196464D-01 + MO Center= -2.1D-17, -2.7D-17, -7.9D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.618815 1 Ne px 5 0.498455 1 Ne py + 7 0.252651 1 Ne px 8 0.203510 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-5.196464D-01 + MO Center= 1.0D-17, 4.6D-17, 3.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.625410 1 Ne pz 5 0.452035 1 Ne py + 9 0.255344 1 Ne pz 4 -0.230865 1 Ne px + 8 0.184558 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-5.196464D-01 + MO Center= 5.9D-17, -6.7D-17, 5.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.490155 1 Ne pz 4 0.461021 1 Ne px + 5 -0.442695 1 Ne py 9 0.200122 1 Ne pz + 7 0.188227 1 Ne px 8 -0.180745 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 7.523889D-01 + MO Center= 3.1D-16, 1.7D-15, -2.4D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.049394 1 Ne py 5 -0.766387 1 Ne py + 7 0.191165 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 7.523889D-01 + MO Center= 4.9D-16, -6.1D-17, 1.9D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.969838 1 Ne px 4 -0.708286 1 Ne px + 9 0.452599 1 Ne pz 6 -0.330539 1 Ne pz + + Vector 8 Occ=0.000000D+00 E= 7.523889D-01 + MO Center= -6.0D-17, 6.4D-19, 1.1D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.965881 1 Ne pz 6 -0.705396 1 Ne pz + 7 -0.425929 1 Ne px 4 0.311062 1 Ne px + 8 0.210244 1 Ne py 5 -0.153544 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.019778D+00 + MO Center= -7.2D-16, -1.6D-15, -8.3D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.614035 1 Ne s 2 -1.479317 1 Ne s + 10 -0.541926 1 Ne dxx 13 -0.541926 1 Ne dyy + 15 -0.541926 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.558313D+00 + MO Center= -5.5D-17, -4.5D-17, 2.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.904576 1 Ne dxx 15 -0.604859 1 Ne dzz + 11 0.481063 1 Ne dxy 14 0.442893 1 Ne dyz + 13 -0.299716 1 Ne dyy 12 -0.156653 1 Ne dxz + + Vector 11 Occ=0.000000D+00 E= 2.558313D+00 + MO Center= 1.6D-16, -8.7D-17, 9.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -1.032370 1 Ne dxz 11 0.952526 1 Ne dxy + 14 0.804029 1 Ne dyz 10 -0.337601 1 Ne dxx + 15 0.266934 1 Ne dzz + + Vector 12 Occ=0.000000D+00 E= 2.558313D+00 + MO Center= -4.0D-17, 2.4D-16, 8.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.337589 1 Ne dxy 14 -0.948770 1 Ne dyz + 12 0.549271 1 Ne dxz + + Vector 13 Occ=0.000000D+00 E= 2.558313D+00 + MO Center= 3.5D-17, 8.7D-17, 6.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.160582 1 Ne dxz 14 1.006356 1 Ne dyz + 15 0.408333 1 Ne dzz 13 -0.362173 1 Ne dyy + 11 0.200557 1 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.558313D+00 + MO Center= 4.7D-17, -4.0D-17, -6.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.879758 1 Ne dyy 15 -0.627419 1 Ne dzz + 12 0.510903 1 Ne dxz 14 0.494435 1 Ne dyz + 10 -0.252339 1 Ne dxx 11 0.178620 1 Ne dxy + + Vector 15 Occ=0.000000D+00 E= 4.718125D+00 + MO Center= -3.6D-17, -2.3D-17, -1.4D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.659835 1 Ne s 10 -1.418060 1 Ne dxx + 13 -1.418060 1 Ne dyy 15 -1.418060 1 Ne dzz + 1 -0.441107 1 Ne s 2 0.388937 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.7s wall: 0.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 7 9 12 + overlap 1.000 1.000 0.743 0.976 0.738 0.883 0.726 0.724 1.000 0.646 + alpha 11 12 13 14 15 + beta 10 12 13 14 15 + overlap 0.636 0.597 0.666 0.701 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.22E-4 2.23E-4 2.23E-4 4.46E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.77E-2 1.80E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 9.60E-2 9.70E-2 9.80E-2 9.94E-2 9.94E-2 9.94E-2 1.99E-2 0.0 0.0 0.0 +dft:xcrho 30 42 55 9.00E-3 9.50E-3 1.00E-2 9.57E-3 9.84E-3 1.03E-2 1.87E-4 0.0 0.0 0.0 +dft:tabcd 30 42 55 1.10E-2 1.27E-2 1.40E-2 1.21E-2 1.23E-2 1.28E-2 2.33E-4 0.0 0.0 0.0 +dft:ebf 30 42 55 5.00E-3 6.50E-3 9.00E-3 6.08E-3 6.17E-3 6.28E-3 1.14E-4 0.0 0.0 0.0 +dft:excf 30 42 55 4.80E-2 4.97E-2 5.20E-2 4.83E-2 5.00E-2 5.20E-2 9.46E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 5.17E-4 5.17E-4 5.17E-4 4.70E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 4.01E-5 4.22E-5 8.44E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.75E-3 3.00E-3 9.04E-4 9.05E-4 9.05E-4 9.05E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 3.14E-3 3.14E-3 3.15E-3 6.29E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 9.70E-2 9.80E-2 9.90E-2 0.10 0.10 0.10 2.00E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.75E-3 4.00E-3 1.89E-3 1.95E-3 1.97E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 5.75E-3 8.00E-3 8.11E-3 8.15E-3 8.16E-3 8.16E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F T T F 0.000000 1.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 T T F F F 1.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -26149,12 +45006,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PKZB metaGGA Exchange Functional 1.000 + PKZB99 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -26166,7 +45023,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -26181,7 +45038,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -26190,17 +45047,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PKZB (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -26209,168 +45061,416 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 9.9 + Time prior to 1st pass: 9.9 - Time after variat. SCF: 49.3 - Time prior to 1st pass: 49.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.7252403522 -1.29D+02 6.74D-03 5.87D-02 49.4 - d= 0,ls=0.0,diis 2 -128.7252825936 -4.22D-05 4.89D-03 1.57D-02 49.5 - d= 0,ls=0.0,diis 3 -128.7260298649 -7.47D-04 1.80D-03 5.13D-03 49.6 - d= 0,ls=0.0,diis 4 -128.7264000700 -3.70D-04 6.75D-06 6.65D-08 49.8 - d= 0,ls=0.0,diis 5 -128.7264000750 -4.99D-09 1.57D-07 3.99D-11 49.9 + d= 0,ls=0.0,diis 1 -128.7252403516 -1.29D+02 3.37D-03 1.47D-02 9.9 + 3.37D-03 1.47D-02 + d= 0,ls=0.0,diis 2 -128.7252825930 -4.22D-05 2.45D-03 3.93D-03 9.9 + 2.45D-03 3.93D-03 + d= 0,ls=0.0,diis 3 -128.7260298647 -7.47D-04 9.01D-04 1.28D-03 10.0 + 9.01D-04 1.28D-03 + d= 0,ls=0.0,diis 4 -128.7264000698 -3.70D-04 3.37D-06 1.66D-08 10.0 + 3.37D-06 1.66D-08 + d= 0,ls=0.0,diis 5 -128.7264000748 -4.99D-09 7.85D-08 9.96D-12 10.0 + 7.85D-08 9.96D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.726400074957 - One electron energy = -182.318512354526 - Coulomb energy = 65.840864118199 - Exchange-Corr. energy = -12.248751838629 + Total DFT energy = -128.726400074764 + One electron energy = -182.318512354232 + Coulomb energy = 65.840864118051 + Exchange-Corr. energy = -12.248751838583 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999369464 - Total iterative time = 0.6s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.047867D+01 - MO Center= 2.1D-18, -8.8D-18, 2.0D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.047867D+01 + MO Center= 1.6D-19, -2.8D-19, -6.8D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999403 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.336971D+00 - MO Center= 3.4D-17, 4.2D-17, -2.5D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.336971D+00 + MO Center= -1.3D-15, 8.5D-16, 2.1D-15, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.569758 1 Ne s 3 0.515159 1 Ne s 1 -0.258653 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-4.732128D-01 - MO Center= -3.4D-17, 3.8D-17, -1.9D-17, r^2= 3.6D-01 + + Vector 3 Occ=1.000000D+00 E=-4.732128D-01 + MO Center= 2.6D-15, 1.0D-15, -2.0D-15, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.727250 1 Ne px 7 0.302122 1 Ne px - 5 -0.261894 1 Ne py 6 0.214694 1 Ne pz - - Vector 4 Occ=2.000000D+00 E=-4.732128D-01 - MO Center= 2.1D-18, -6.9D-18, -9.5D-18, r^2= 3.6D-01 + 6 0.583020 1 Ne pz 4 -0.517686 1 Ne px + 9 0.242205 1 Ne pz 7 -0.215063 1 Ne px + 5 -0.188846 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-4.732128D-01 + MO Center= 6.5D-16, -1.3D-15, 3.0D-16, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.751719 1 Ne py 8 0.312288 1 Ne py - 4 0.278816 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-4.732128D-01 - MO Center= -8.9D-17, 2.8D-17, 1.0D-16, r^2= 3.6D-01 + 5 0.773934 1 Ne py 8 0.321516 1 Ne py + 4 -0.197200 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-4.732128D-01 + MO Center= -3.3D-16, -4.9D-16, -5.4D-16, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.772480 1 Ne pz 9 0.320913 1 Ne pz - 4 -0.192207 1 Ne px - + 4 0.580247 1 Ne px 6 0.545847 1 Ne pz + 7 0.241053 1 Ne px 9 0.226762 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 8.254973D-01 - MO Center= 1.1D-15, 2.2D-17, -2.1D-16, r^2= 1.1D+00 + MO Center= 3.5D-15, -6.4D-16, -1.9D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.033538 1 Ne px 4 -0.758933 1 Ne px - 9 -0.291437 1 Ne pz 6 0.214004 1 Ne pz - + 7 1.055599 1 Ne px 4 -0.775133 1 Ne px + 8 -0.203280 1 Ne py + Vector 7 Occ=0.000000D+00 E= 8.254973D-01 - MO Center= -2.0D-16, -1.6D-15, -1.1D-15, r^2= 1.1D+00 + MO Center= -1.0D-15, -5.6D-15, 9.3D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.882953 1 Ne py 5 -0.648358 1 Ne py - 9 0.599990 1 Ne pz 6 -0.440576 1 Ne pz - + 8 1.034714 1 Ne py 5 -0.759797 1 Ne py + 9 -0.213378 1 Ne pz 7 0.198639 1 Ne px + 6 0.156685 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 8.254973D-01 - MO Center= 4.7D-17, -1.1D-16, 9.5D-17, r^2= 1.1D+00 + MO Center= 4.7D-16, -6.5D-16, -4.0D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.843029 1 Ne pz 6 -0.619041 1 Ne pz - 8 -0.611171 1 Ne py 5 0.448787 1 Ne py - 7 0.267195 1 Ne px 4 -0.196203 1 Ne px - + 9 1.053604 1 Ne pz 6 -0.773668 1 Ne pz + 8 0.208961 1 Ne py 5 -0.153442 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.090744D+00 - MO Center= -1.0D-15, 1.5D-15, 1.3D-15, r^2= 9.2D-01 + MO Center= -3.5D-15, 6.9D-15, 3.3D-15, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.599694 1 Ne s 2 -1.480949 1 Ne s 10 -0.534044 1 Ne dxx 13 -0.534044 1 Ne dyy 15 -0.534044 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.625273D+00 - MO Center= -4.2D-16, 2.5D-17, 5.9D-17, r^2= 4.1D-01 + MO Center= -8.3D-16, 5.7D-17, -2.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.249589 1 Ne dxz 10 -0.626447 1 Ne dxx - 14 -0.440806 1 Ne dyz 13 0.358380 1 Ne dyy - 15 0.268067 1 Ne dzz 11 0.242393 1 Ne dxy - + 14 1.183156 1 Ne dyz 11 0.678733 1 Ne dxy + 10 -0.574013 1 Ne dxx 12 0.380698 1 Ne dxz + 13 0.325929 1 Ne dyy 15 0.248084 1 Ne dzz + Vector 11 Occ=0.000000D+00 E= 2.625273D+00 - MO Center= 4.0D-17, 7.5D-17, 5.0D-17, r^2= 4.1D-01 + MO Center= -3.3D-16, -2.1D-17, 9.1D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.132090 1 Ne dxz 14 0.769847 1 Ne dyz - 10 0.576122 1 Ne dxx 13 -0.451411 1 Ne dyy - 11 0.152400 1 Ne dxy - + 12 0.854801 1 Ne dxz 14 -0.695498 1 Ne dyz + 15 0.637977 1 Ne dzz 11 -0.587572 1 Ne dxy + 10 -0.553143 1 Ne dxx + Vector 12 Occ=0.000000D+00 E= 2.625273D+00 - MO Center= -5.8D-17, 3.2D-17, 1.2D-16, r^2= 4.1D-01 + MO Center= -4.3D-16, -1.6D-16, 6.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.852799 1 Ne dyz 15 0.781017 1 Ne dzz - 11 0.562847 1 Ne dxy 10 -0.416041 1 Ne dxx - 13 -0.364976 1 Ne dyy 12 -0.351233 1 Ne dxz - + 14 -0.989011 1 Ne dyz 11 0.967232 1 Ne dxy + 12 -0.638138 1 Ne dxz 10 -0.422186 1 Ne dxx + 13 0.401077 1 Ne dyy + Vector 13 Occ=0.000000D+00 E= 2.625273D+00 - MO Center= 4.7D-17, 7.9D-17, -1.9D-17, r^2= 4.1D-01 + MO Center= 1.9D-16, -4.9D-17, 2.7D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.892597 1 Ne dxy 14 0.814820 1 Ne dyz - 13 0.665525 1 Ne dyy 15 -0.550075 1 Ne dzz - + 11 1.064633 1 Ne dxy 12 1.063269 1 Ne dxz + 10 0.429270 1 Ne dxx 13 -0.362949 1 Ne dyy + 14 -0.308561 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.625273D+00 - MO Center= -9.5D-18, 5.5D-17, 1.1D-17, r^2= 4.1D-01 + MO Center= -1.9D-16, 4.6D-16, 1.1D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.343314 1 Ne dxy 14 -0.906548 1 Ne dyz - 13 -0.302754 1 Ne dyy 10 0.298711 1 Ne dxx - + 13 0.770700 1 Ne dyy 12 0.765914 1 Ne dxz + 15 -0.725669 1 Ne dzz 11 -0.353694 1 Ne dxy + 14 -0.207538 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 4.813337D+00 - MO Center= 1.9D-19, 2.6D-18, 4.7D-17, r^2= 5.7D-01 + MO Center= 3.6D-16, -3.1D-16, 2.5D-17, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.674293 1 Ne s 10 -1.421042 1 Ne dxx 13 -1.421042 1 Ne dyy 15 -1.421042 1 Ne dzz 1 -0.439673 1 Ne s 2 0.380729 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.047867D+01 + MO Center= 4.6D-18, 5.9D-18, 2.9D-18, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999403 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.336971D+00 + MO Center= -2.3D-16, -1.1D-15, -5.9D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.569758 1 Ne s 3 0.515159 1 Ne s + 1 -0.258653 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-4.732128D-01 + MO Center= 7.4D-16, 5.4D-16, -8.2D-16, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.618800 1 Ne pz 4 -0.510526 1 Ne px + 9 0.257069 1 Ne pz 7 -0.212089 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-4.732128D-01 + MO Center= -2.8D-16, 5.0D-16, 4.3D-16, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.798216 1 Ne py 8 0.331604 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-4.732128D-01 + MO Center= 3.1D-16, -3.0D-16, 3.2D-16, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.616030 1 Ne px 6 0.507621 1 Ne pz + 7 0.255918 1 Ne px 9 0.210882 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 8.254973D-01 + MO Center= 2.6D-15, -5.0D-16, -1.1D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.961861 1 Ne px 4 -0.706300 1 Ne px + 9 -0.457538 1 Ne pz 6 0.335973 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.254973D-01 + MO Center= -4.0D-17, -1.0D-15, 4.5D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.035073 1 Ne py 5 -0.760060 1 Ne py + 9 -0.289658 1 Ne pz 6 0.212697 1 Ne pz + + Vector 8 Occ=0.000000D+00 E= 8.254973D-01 + MO Center= 1.9D-15, 8.8D-16, 3.2D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.928643 1 Ne pz 6 -0.681908 1 Ne pz + 7 0.479688 1 Ne px 4 -0.352238 1 Ne px + 8 0.251281 1 Ne py 5 -0.184517 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.090744D+00 + MO Center= -4.4D-15, 7.5D-16, -2.4D-15, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.599694 1 Ne s 2 -1.480949 1 Ne s + 10 -0.534044 1 Ne dxx 13 -0.534044 1 Ne dyy + 15 -0.534044 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.625273D+00 + MO Center= -2.8D-16, -2.2D-17, 1.9D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.858495 1 Ne dzz 10 -0.695239 1 Ne dxx + 12 -0.653895 1 Ne dxz 14 -0.246561 1 Ne dyz + 13 -0.163256 1 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.625273D+00 + MO Center= -6.7D-17, 1.2D-16, 2.0D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.035569 1 Ne dyz 11 1.029565 1 Ne dxy + 12 0.626090 1 Ne dxz 10 -0.372525 1 Ne dxx + 13 0.308000 1 Ne dyy + + Vector 12 Occ=0.000000D+00 E= 2.625273D+00 + MO Center= -6.4D-16, -2.3D-16, 1.8D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.957884 1 Ne dxy 13 -0.794916 1 Ne dyy + 10 0.596551 1 Ne dxx 15 0.198365 1 Ne dzz + 12 -0.166086 1 Ne dxz + + Vector 13 Occ=0.000000D+00 E= 2.625273D+00 + MO Center= 3.5D-16, 1.5D-16, -3.0D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.068346 1 Ne dyz 11 1.002317 1 Ne dxy + 13 0.462135 1 Ne dyy 12 -0.376290 1 Ne dxz + 15 -0.364949 1 Ne dzz + + Vector 14 Occ=0.000000D+00 E= 2.625273D+00 + MO Center= -2.3D-16, 4.6D-17, -2.7D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.418187 1 Ne dxz 14 -0.851350 1 Ne dyz + 15 0.293745 1 Ne dzz 13 -0.181722 1 Ne dyy + + Vector 15 Occ=0.000000D+00 E= 4.813337D+00 + MO Center= -4.1D-17, -1.6D-16, -1.0D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.674293 1 Ne s 10 -1.421042 1 Ne dxx + 13 -1.421042 1 Ne dyy 15 -1.421042 1 Ne dzz + 1 -0.439673 1 Ne s 2 0.380729 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.6s wall: 0.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 11 + overlap 1.000 1.000 0.973 0.948 0.974 0.905 0.983 0.910 1.000 0.941 + alpha 11 12 13 14 15 + beta 14 13 12 12 15 + overlap 0.781 0.901 0.633 0.679 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.16E-4 2.17E-4 2.18E-4 4.36E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 8.90E-2 9.07E-2 9.30E-2 9.18E-2 9.18E-2 9.18E-2 1.84E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 2.00E-2 2.30E-2 2.60E-2 2.17E-2 2.24E-2 2.33E-2 4.65E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.30E-2 1.37E-2 1.50E-2 1.48E-2 1.50E-2 1.55E-2 3.10E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 6.00E-3 8.50E-3 1.10E-2 6.07E-3 6.17E-3 6.31E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 30 42 50 2.40E-2 2.75E-2 3.20E-2 2.76E-2 2.84E-2 2.96E-2 5.92E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 5.27E-4 5.28E-4 5.30E-4 4.82E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.55E-5 3.67E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 2.50E-4 9.99E-4 9.11E-4 9.12E-4 9.13E-4 9.13E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 2.00E-3 3.00E-3 3.16E-3 3.17E-3 3.17E-3 6.34E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 8.90E-2 9.07E-2 9.30E-2 9.24E-2 9.24E-2 9.24E-2 1.85E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.25E-3 2.00E-3 1.87E-3 1.94E-3 1.96E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.75E-3 8.00E-3 8.04E-3 8.08E-3 8.09E-3 8.09E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 1.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -26388,12 +45488,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + TPSS metaGGA Exchange Functional 1.000 + TPSS03 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -26405,7 +45505,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -26420,7 +45520,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -26429,17 +45529,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 TPSS (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -26448,166 +45543,417 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 10.0 + Time prior to 1st pass: 10.0 - Time after variat. SCF: 49.9 - Time prior to 1st pass: 49.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9457428563 -1.29D+02 5.34D-03 3.56D-02 50.0 - d= 0,ls=0.0,diis 2 -128.9459533763 -2.11D-04 3.43D-03 6.40D-03 50.2 - d= 0,ls=0.0,diis 3 -128.9461700783 -2.17D-04 1.45D-03 3.33D-03 50.3 - d= 0,ls=0.0,diis 4 -128.9464105616 -2.40D-04 4.35D-06 2.93D-08 50.4 - d= 0,ls=0.0,diis 5 -128.9464105638 -2.15D-09 2.72D-08 1.20D-12 50.5 + d= 0,ls=0.0,diis 1 -128.9457428557 -1.29D+02 2.67D-03 8.91D-03 10.0 + 2.67D-03 8.91D-03 + d= 0,ls=0.0,diis 2 -128.9459533757 -2.11D-04 1.72D-03 1.60D-03 10.1 + 1.72D-03 1.60D-03 + d= 0,ls=0.0,diis 3 -128.9461700781 -2.17D-04 7.27D-04 8.32D-04 10.1 + 7.27D-04 8.32D-04 + d= 0,ls=0.0,diis 4 -128.9464105614 -2.40D-04 2.18D-06 7.32D-09 10.1 + 2.18D-06 7.32D-09 + d= 0,ls=0.0,diis 5 -128.9464105636 -2.15D-09 1.36D-08 3.01D-13 10.1 + 1.36D-08 3.01D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.946410563755 - One electron energy = -182.401272017132 - Coulomb energy = 65.936715947631 - Exchange-Corr. energy = -12.481854494254 + Total DFT energy = -128.946410563562 + One electron energy = -182.401272016878 + Coulomb energy = 65.936715947528 + Exchange-Corr. energy = -12.481854494212 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999377490 - Total iterative time = 0.6s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.066149D+01 - MO Center= -2.2D-18, 4.6D-18, -7.9D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.066149D+01 + MO Center= 5.3D-18, -9.0D-18, -5.2D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999665 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.356452D+00 - MO Center= 6.6D-17, -1.8D-17, 8.3D-19, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.356452D+00 + MO Center= -8.8D-16, -1.6D-16, 7.4D-16, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.571258 1 Ne s 3 0.516036 1 Ne s 1 -0.258756 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-4.897941D-01 - MO Center= -4.4D-17, 6.8D-18, 8.7D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-4.897941D-01 + MO Center= 2.0D-16, 1.6D-16, 8.6D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.692265 1 Ne pz 4 -0.408458 1 Ne px - 9 0.285190 1 Ne pz 7 -0.168271 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-4.897941D-01 - MO Center= -9.6D-17, -5.8D-17, -7.0D-17, r^2= 3.5D-01 + 5 0.703219 1 Ne py 8 0.289703 1 Ne py + 4 -0.286345 1 Ne px 6 0.263775 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-4.897941D-01 + MO Center= -2.2D-16, 4.5D-16, -7.1D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.686485 1 Ne px 6 0.404357 1 Ne pz - 7 0.282809 1 Ne px 9 0.166581 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-4.897941D-01 - MO Center= -1.5D-17, -9.1D-17, -2.2D-17, r^2= 3.5D-01 + 6 0.703721 1 Ne pz 4 0.371736 1 Ne px + 9 0.289909 1 Ne pz 7 0.153143 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-4.897941D-01 + MO Center= 8.2D-16, 1.4D-16, -4.1D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.796709 1 Ne py 8 0.328218 1 Ne py - + 4 0.652615 1 Ne px 5 0.372684 1 Ne py + 6 -0.285110 1 Ne pz 7 0.268856 1 Ne px + 8 0.153533 1 Ne py + Vector 6 Occ=0.000000D+00 E= 8.019080D-01 - MO Center= 1.7D-17, 4.0D-16, 1.3D-16, r^2= 1.1D+00 + MO Center= -7.6D-15, -1.8D-15, -1.5D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.007594 1 Ne py 5 -0.737935 1 Ne py - 9 0.369784 1 Ne pz 6 -0.270820 1 Ne pz - + 7 1.040852 1 Ne px 4 -0.762293 1 Ne px + 8 0.207574 1 Ne py 9 0.174872 1 Ne pz + 5 -0.152022 1 Ne py + Vector 7 Occ=0.000000D+00 E= 8.019080D-01 - MO Center= 9.0D-17, -1.1D-16, 3.3D-16, r^2= 1.1D+00 + MO Center= 7.4D-16, 2.4D-15, -8.6D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.982885 1 Ne pz 6 -0.719840 1 Ne pz - 8 -0.341475 1 Ne py 7 0.272708 1 Ne px - 5 0.250088 1 Ne py 4 -0.199725 1 Ne px - + 9 1.030353 1 Ne pz 6 -0.754603 1 Ne pz + 8 -0.286273 1 Ne py 5 0.209659 1 Ne py + Vector 8 Occ=0.000000D+00 E= 8.019080D-01 - MO Center= 9.6D-16, 1.4D-16, -2.8D-16, r^2= 1.1D+00 + MO Center= 2.2D-15, -9.3D-15, -2.5D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.038083 1 Ne px 4 -0.760265 1 Ne px - 9 -0.232885 1 Ne pz 6 0.170559 1 Ne pz - 8 0.158708 1 Ne py - + 8 1.015874 1 Ne py 5 -0.744000 1 Ne py + 9 0.254622 1 Ne pz 7 -0.245371 1 Ne px + 6 -0.186478 1 Ne pz 4 0.179704 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.065888D+00 - MO Center= -1.0D-15, -3.1D-16, -2.3D-16, r^2= 9.2D-01 + MO Center= 4.5D-15, 8.3D-15, 1.3D-14, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.610363 1 Ne s 2 -1.479052 1 Ne s 10 -0.539513 1 Ne dxx 13 -0.539513 1 Ne dyy 15 -0.539513 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.627345D+00 - MO Center= 6.7D-17, -2.0D-16, -1.5D-16, r^2= 4.1D-01 + MO Center= -5.1D-16, -2.1D-16, -1.0D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.512871 1 Ne dyz 12 -0.781050 1 Ne dxz - 11 0.260605 1 Ne dxy - + 12 0.719994 1 Ne dxz 13 -0.708950 1 Ne dyy + 10 0.702748 1 Ne dxx 11 -0.642852 1 Ne dxy + 14 0.274489 1 Ne dyz + Vector 11 Occ=0.000000D+00 E= 2.627345D+00 - MO Center= -3.0D-16, 1.0D-16, 1.7D-16, r^2= 4.1D-01 + MO Center= 2.8D-16, -2.3D-16, 2.3D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.401826 1 Ne dxz 11 0.822214 1 Ne dxy - 14 0.567425 1 Ne dyz - + 14 1.241984 1 Ne dyz 11 1.026836 1 Ne dxy + 12 -0.363939 1 Ne dxz 13 -0.297341 1 Ne dyy + 15 0.185404 1 Ne dzz + Vector 12 Occ=0.000000D+00 E= 2.627345D+00 - MO Center= -1.2D-16, -1.5D-17, 6.0D-18, r^2= 4.1D-01 + MO Center= 1.2D-17, -1.7D-16, -7.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.478667 1 Ne dxy 12 -0.611358 1 Ne dxz - 14 -0.585888 1 Ne dyz 13 0.173449 1 Ne dyy - + 14 1.003629 1 Ne dyz 12 0.958379 1 Ne dxz + 13 0.549459 1 Ne dyy 11 -0.402642 1 Ne dxy + 10 -0.314737 1 Ne dxx 15 -0.234722 1 Ne dzz + Vector 13 Occ=0.000000D+00 E= 2.627345D+00 - MO Center= 1.3D-16, -4.7D-17, -5.3D-17, r^2= 4.1D-01 + MO Center= 3.1D-16, 1.5D-16, 1.5D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.955339 1 Ne dxx 13 -0.680637 1 Ne dyy - 15 -0.274701 1 Ne dzz 12 -0.218893 1 Ne dxz - 14 -0.163617 1 Ne dyz 11 0.150047 1 Ne dxy - + 12 1.151258 1 Ne dxz 11 1.138508 1 Ne dxy + 14 -0.612204 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.627345D+00 - MO Center= 4.3D-17, -1.5D-16, 1.3D-16, r^2= 4.1D-01 + MO Center= 1.4D-16, 1.4D-16, 3.3D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.951106 1 Ne dzz 13 -0.708322 1 Ne dyy - 10 -0.242784 1 Ne dxx 11 0.216978 1 Ne dxy - + 15 0.954013 1 Ne dzz 10 -0.627180 1 Ne dxx + 13 -0.326833 1 Ne dyy 12 0.324455 1 Ne dxz + 11 -0.272082 1 Ne dxy + Vector 15 Occ=0.000000D+00 E= 4.800272D+00 - MO Center= -1.4D-17, -1.3D-17, -1.7D-17, r^2= 5.6D-01 + MO Center= -1.3D-16, 3.4D-17, -1.2D-16, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.663710 1 Ne s 10 -1.418977 1 Ne dxx 13 -1.418977 1 Ne dyy 15 -1.418977 1 Ne dzz 1 -0.439058 1 Ne s 2 0.385834 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.066149D+01 + MO Center= -3.1D-18, 2.9D-18, 5.9D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999665 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.356452D+00 + MO Center= -1.2D-15, 7.0D-16, 1.1D-15, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.571258 1 Ne s 3 0.516036 1 Ne s + 1 -0.258756 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-4.897941D-01 + MO Center= 7.6D-16, -1.1D-15, -5.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.697255 1 Ne py 4 -0.371633 1 Ne px + 8 0.287246 1 Ne py 7 -0.153101 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-4.897941D-01 + MO Center= 6.1D-17, 7.4D-16, -1.3D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.786301 1 Ne pz 9 0.323930 1 Ne pz + 5 -0.166789 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-4.897941D-01 + MO Center= -1.6D-16, 3.2D-16, 5.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.712725 1 Ne px 5 0.363462 1 Ne py + 7 0.293619 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 8.019080D-01 + MO Center= 2.9D-15, -1.2D-15, -9.9D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.934508 1 Ne px 4 -0.684409 1 Ne px + 8 -0.408746 1 Ne py 9 -0.341557 1 Ne pz + 5 0.299355 1 Ne py 6 0.250148 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.019080D-01 + MO Center= -9.8D-17, -2.7D-15, 2.9D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.772164 1 Ne pz 8 0.747529 1 Ne py + 6 0.565513 1 Ne pz 5 -0.547471 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 8.019080D-01 + MO Center= 8.0D-18, 1.1D-16, -1.7D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.666438 1 Ne pz 8 0.656632 1 Ne py + 7 0.530785 1 Ne px 6 -0.488082 1 Ne pz + 5 -0.480900 1 Ne py 4 -0.388733 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.065888D+00 + MO Center= -2.6D-15, 3.5D-15, -1.6D-15, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.610363 1 Ne s 2 -1.479052 1 Ne s + 10 -0.539513 1 Ne dxx 13 -0.539513 1 Ne dyy + 15 -0.539513 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.627345D+00 + MO Center= 1.4D-16, 4.5D-16, -1.0D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.566679 1 Ne dxy 14 -0.632106 1 Ne dyz + 12 -0.248152 1 Ne dxz 13 0.162694 1 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.627345D+00 + MO Center= 7.8D-17, -1.7D-16, 2.0D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.530896 1 Ne dyz 11 0.678310 1 Ne dxy + 12 0.307694 1 Ne dxz 10 -0.163105 1 Ne dxx + 15 0.155320 1 Ne dzz + + Vector 12 Occ=0.000000D+00 E= 2.627345D+00 + MO Center= 4.7D-16, -3.3D-17, 4.7D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.848370 1 Ne dxx 15 -0.711579 1 Ne dzz + 12 0.689935 1 Ne dxz + + Vector 13 Occ=0.000000D+00 E= 2.627345D+00 + MO Center= 7.2D-17, -1.1D-16, -5.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.063972 1 Ne dxz 13 -0.643673 1 Ne dyy + 15 0.633494 1 Ne dzz 14 -0.432338 1 Ne dyz + 11 0.222671 1 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.627345D+00 + MO Center= 1.8D-16, -1.7D-16, -7.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.111619 1 Ne dxz 13 0.735149 1 Ne dyy + 10 -0.501434 1 Ne dxx 15 -0.233715 1 Ne dzz + 14 -0.230918 1 Ne dyz + + Vector 15 Occ=0.000000D+00 E= 4.800272D+00 + MO Center= -2.0D-16, 1.5D-16, -2.5D-16, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.663710 1 Ne s 10 -1.418977 1 Ne dxx + 13 -1.418977 1 Ne dyy 15 -1.418977 1 Ne dzz + 1 -0.439058 1 Ne s 2 0.385834 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.7s wall: 0.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 6 9 12 + overlap 1.000 1.000 0.984 0.885 0.895 0.716 0.877 0.632 1.000 0.608 + alpha 11 12 13 14 15 + beta 11 14 10 12 15 + overlap 0.834 0.707 0.627 0.715 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.13E-4 2.15E-4 2.17E-4 4.34E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.80E-2 1.80E-2 1.89E-2 1.89E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 9.20E-2 9.45E-2 9.70E-2 9.80E-2 9.80E-2 9.80E-2 1.96E-2 0.0 0.0 0.0 +dft:xcrho 35 42 55 2.00E-2 2.25E-2 2.50E-2 2.18E-2 2.25E-2 2.33E-2 4.23E-4 0.0 0.0 0.0 +dft:tabcd 35 42 55 1.50E-2 1.70E-2 1.80E-2 1.49E-2 1.52E-2 1.55E-2 2.82E-4 0.0 0.0 0.0 +dft:ebf 35 42 55 3.00E-3 5.50E-3 7.00E-3 5.96E-3 6.26E-3 6.59E-3 1.20E-4 0.0 0.0 0.0 +dft:excf 35 42 55 2.90E-2 3.20E-2 3.50E-2 3.31E-2 3.40E-2 3.52E-2 6.40E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.21E-4 5.23E-4 5.25E-4 4.77E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.67E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 8.90E-4 8.90E-4 8.91E-4 8.91E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.25E-3 4.00E-3 3.16E-3 3.16E-3 3.16E-3 6.32E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 9.30E-2 9.55E-2 9.80E-2 9.86E-2 9.86E-2 9.86E-2 1.97E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 1.88E-3 1.94E-3 1.96E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 6.25E-3 8.00E-3 8.06E-3 8.10E-3 8.11E-3 8.11E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.13 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.100000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F T 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 0.900000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -26625,12 +45971,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + TPSS hybrid Method XC Functional + Hartree-Fock (Exact) Exchange 0.100 + TPSS metaGGA Exchange Functional 0.900 + TPSS03 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -26642,7 +45990,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -26657,7 +46005,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -26666,18 +46014,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.10000000 Hartree-Fock Exchange - 1.00000000 TPSSH (VN Staveroverov, GE Scuseria, J Tao, JP Perdew, J.Chem.Phys. 119, 12129 (2003) doi:10.1063/1.1626543) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -26686,171 +46028,419 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 10.2 + Time prior to 1st pass: 10.2 - Time after variat. SCF: 50.6 - Time prior to 1st pass: 50.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9369413871 -1.29D+02 4.28D-03 2.79D-02 50.7 - d= 0,ls=0.0,diis 2 -128.9371671525 -2.26D-04 2.56D-03 3.58D-03 50.8 - d= 0,ls=0.0,diis 3 -128.9372870473 -1.20D-04 1.09D-03 1.88D-03 50.9 - d= 0,ls=0.0,diis 4 -128.9374223193 -1.35D-04 3.10D-06 1.45D-08 51.1 - d= 0,ls=0.0,diis 5 -128.9374223204 -1.07D-09 6.49D-08 6.93D-12 51.2 + d= 0,ls=0.0,diis 1 -128.9369413865 -1.29D+02 2.14D-03 6.98D-03 10.2 + 2.14D-03 6.98D-03 + d= 0,ls=0.0,diis 2 -128.9371671520 -2.26D-04 1.28D-03 8.95D-04 10.2 + 1.28D-03 8.95D-04 + d= 0,ls=0.0,diis 3 -128.9372870471 -1.20D-04 5.45D-04 4.69D-04 10.2 + 5.45D-04 4.69D-04 + d= 0,ls=0.0,diis 4 -128.9374223191 -1.35D-04 1.55D-06 3.62D-09 10.2 + 1.55D-06 3.62D-09 + d= 0,ls=0.0,diis 5 -128.9374223202 -1.07D-09 3.25D-08 1.73D-12 10.3 + 3.25D-08 1.73D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.937422320363 - One electron energy = -182.428356093086 - Coulomb energy = 65.968062441241 - Exchange-Corr. energy = -12.477128668518 + Total DFT energy = -128.937422320178 + One electron energy = -182.428356092826 + Coulomb energy = 65.968062441132 + Exchange-Corr. energy = -12.477128668483 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999380242 - Total iterative time = 0.6s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.087027D+01 - MO Center= 1.2D-18, -6.0D-18, 1.1D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.087027D+01 + MO Center= -5.3D-19, -4.5D-19, 8.8D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999735 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.418111D+00 - MO Center= 6.3D-18, -1.9D-17, -9.5D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.418111D+00 + MO Center= -1.1D-15, -6.0D-16, -3.4D-16, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.572232 1 Ne s 3 0.512807 1 Ne s 1 -0.258557 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-5.297563D-01 - MO Center= 1.1D-16, -1.8D-17, 1.8D-16, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-5.297563D-01 + MO Center= 8.1D-16, -4.6D-16, 4.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.708633 1 Ne pz 9 0.291096 1 Ne pz - 5 -0.279705 1 Ne py 4 0.257977 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-5.297563D-01 - MO Center= 4.5D-17, -1.6D-17, -1.5D-17, r^2= 3.5D-01 + 4 0.627563 1 Ne px 5 -0.469036 1 Ne py + 7 0.257794 1 Ne px 8 -0.192673 1 Ne py + 6 0.181983 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-5.297563D-01 + MO Center= 3.2D-16, 1.2D-15, 1.2D-15, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.579224 1 Ne py 4 0.557484 1 Ne px - 8 0.237937 1 Ne py 7 0.229006 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-5.297563D-01 - MO Center= -5.1D-17, 5.2D-17, 1.0D-17, r^2= 3.5D-01 + 6 0.580630 1 Ne pz 5 0.513301 1 Ne py + 9 0.238514 1 Ne pz 4 0.215264 1 Ne px + 8 0.210856 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-5.297563D-01 + MO Center= 9.1D-16, 9.4D-16, -1.1D-15, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.519238 1 Ne px 5 -0.482921 1 Ne py - 6 -0.379641 1 Ne pz 7 0.213295 1 Ne px - 8 -0.198377 1 Ne py 9 -0.155951 1 Ne pz - + 6 0.526021 1 Ne pz 4 -0.454724 1 Ne px + 5 -0.404321 1 Ne py 9 0.216082 1 Ne pz + 7 -0.186794 1 Ne px 8 -0.166089 1 Ne py + Vector 6 Occ=0.000000D+00 E= 8.276976D-01 - MO Center= 4.3D-16, -3.4D-16, -1.5D-15, r^2= 1.1D+00 + MO Center= 2.1D-16, -5.1D-15, 2.6D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.009946 1 Ne pz 6 -0.738992 1 Ne pz - 7 -0.275351 1 Ne px 8 0.248421 1 Ne py - 4 0.201478 1 Ne px 5 -0.181773 1 Ne py - + 8 0.974303 1 Ne py 5 -0.712911 1 Ne py + 9 -0.453678 1 Ne pz 6 0.331963 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 8.276976D-01 - MO Center= 3.4D-17, -2.6D-18, 3.1D-18, r^2= 1.1D+00 + MO Center= 6.7D-16, 5.8D-17, -1.6D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.032722 1 Ne py 5 -0.755657 1 Ne py - 9 -0.282718 1 Ne pz 6 0.206869 1 Ne pz - + 7 1.022740 1 Ne px 4 -0.748353 1 Ne px + 9 -0.279925 1 Ne pz 6 0.204825 1 Ne pz + 8 -0.182117 1 Ne py + Vector 8 Occ=0.000000D+00 E= 8.276976D-01 - MO Center= -7.1D-16, -1.4D-16, -1.8D-16, r^2= 1.1D+00 + MO Center= 2.7D-15, 3.3D-15, 7.3D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.034711 1 Ne px 4 -0.757113 1 Ne px - 9 0.240003 1 Ne pz 6 -0.175614 1 Ne pz - 8 0.171153 1 Ne py - + 9 0.934527 1 Ne pz 6 -0.683806 1 Ne pz + 8 0.418437 1 Ne py 7 0.330291 1 Ne px + 5 -0.306176 1 Ne py 4 -0.241679 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.090604D+00 - MO Center= 3.9D-16, 5.0D-16, 1.4D-15, r^2= 9.2D-01 + MO Center= -4.0D-15, 1.6D-15, -9.9D-15, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.617666 1 Ne s 2 -1.477602 1 Ne s 10 -0.543190 1 Ne dxx 13 -0.543190 1 Ne dyy 15 -0.543190 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.662752D+00 - MO Center= -4.8D-17, 4.6D-17, 9.7D-18, r^2= 4.1D-01 + MO Center= -1.5D-16, -3.6D-16, 1.4D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.947401 1 Ne dxx 15 -0.505272 1 Ne dzz - 11 -0.442439 1 Ne dxy 13 -0.442128 1 Ne dyy - 14 -0.286628 1 Ne dyz 12 -0.159381 1 Ne dxz - + 12 1.243655 1 Ne dxz 11 -0.662186 1 Ne dxy + 13 -0.553325 1 Ne dyy 10 0.430738 1 Ne dxx + Vector 11 Occ=0.000000D+00 E= 2.662752D+00 - MO Center= -4.8D-17, 2.1D-16, -2.8D-16, r^2= 4.1D-01 + MO Center= 4.9D-18, 8.7D-17, 1.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.484412 1 Ne dyz 13 -0.462844 1 Ne dyy - 11 0.345441 1 Ne dxy 15 0.253573 1 Ne dzz - 10 0.209271 1 Ne dxx 12 -0.180428 1 Ne dxz - + 11 1.303594 1 Ne dxy 14 0.970952 1 Ne dyz + 12 0.331053 1 Ne dxz 13 -0.286934 1 Ne dyy + 10 0.161520 1 Ne dxx + Vector 12 Occ=0.000000D+00 E= 2.662752D+00 - MO Center= 5.6D-17, -1.1D-16, 2.6D-16, r^2= 4.1D-01 + MO Center= -3.7D-16, -5.6D-16, 1.4D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.807957 1 Ne dzz 13 0.750082 1 Ne dyy - 14 0.622597 1 Ne dyz 11 0.296878 1 Ne dxy - 12 -0.294454 1 Ne dxz - + 14 1.342837 1 Ne dyz 11 -0.841620 1 Ne dxy + 10 -0.400936 1 Ne dxx 13 0.233187 1 Ne dyy + 15 0.167749 1 Ne dzz + Vector 13 Occ=0.000000D+00 E= 2.662752D+00 - MO Center= -6.1D-17, 1.4D-17, 7.7D-17, r^2= 4.1D-01 + MO Center= -1.4D-16, 2.2D-17, 9.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.644534 1 Ne dxz 11 0.415863 1 Ne dxy - 15 -0.166145 1 Ne dzz 10 0.164759 1 Ne dxx - + 12 1.157169 1 Ne dxz 13 0.651388 1 Ne dyy + 10 -0.520952 1 Ne dxx 11 0.375809 1 Ne dxy + 14 -0.307091 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.662752D+00 - MO Center= -1.1D-16, 8.8D-17, 5.7D-17, r^2= 4.1D-01 + MO Center= -1.3D-16, -4.0D-17, 2.5D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.556869 1 Ne dxy 14 -0.560069 1 Ne dyz - 12 -0.388390 1 Ne dxz 10 0.167758 1 Ne dxx - 13 -0.166352 1 Ne dyy - + 15 0.961296 1 Ne dzz 10 -0.596855 1 Ne dxx + 14 -0.397953 1 Ne dyz 13 -0.364442 1 Ne dyy + Vector 15 Occ=0.000000D+00 E= 4.851436D+00 - MO Center= 8.2D-19, -7.1D-18, -4.2D-19, r^2= 5.6D-01 + MO Center= 4.6D-16, 8.9D-17, -1.8D-16, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.657158 1 Ne s 10 -1.417570 1 Ne dxx 13 -1.417570 1 Ne dyy 15 -1.417570 1 Ne dzz 1 -0.439037 1 Ne s 2 0.389928 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.087027D+01 + MO Center= 1.6D-18, 3.8D-18, 2.6D-18, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999735 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.418111D+00 + MO Center= -1.9D-15, -1.1D-15, 1.8D-16, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.572232 1 Ne s 3 0.512807 1 Ne s + 1 -0.258557 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-5.297563D-01 + MO Center= 2.5D-15, -3.5D-16, 8.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.779130 1 Ne px 7 0.320055 1 Ne px + 5 -0.150154 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-5.297563D-01 + MO Center= 8.8D-17, 1.3D-15, 4.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.763110 1 Ne py 8 0.313474 1 Ne py + 6 0.230020 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-5.297563D-01 + MO Center= 4.7D-19, 5.1D-17, -4.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.759395 1 Ne pz 9 0.311948 1 Ne pz + 5 -0.205095 1 Ne py 4 -0.167937 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 8.276976D-01 + MO Center= -1.4D-16, -1.3D-15, -3.1D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.990535 1 Ne py 5 -0.724788 1 Ne py + 7 0.337272 1 Ne px 9 0.250221 1 Ne pz + 4 -0.246787 1 Ne px 6 -0.183090 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.276976D-01 + MO Center= 9.3D-16, 3.9D-17, -7.0D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.840420 1 Ne pz 7 -0.671527 1 Ne px + 6 -0.614947 1 Ne pz 4 0.491366 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.276976D-01 + MO Center= 5.7D-15, -3.1D-15, 5.0D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.769949 1 Ne px 9 0.623382 1 Ne pz + 4 -0.563382 1 Ne px 6 -0.456137 1 Ne pz + 8 -0.419637 1 Ne py 5 0.307055 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.090604D+00 + MO Center= -6.8D-15, 4.2D-15, -4.0D-15, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.617666 1 Ne s 2 -1.477602 1 Ne s + 10 -0.543190 1 Ne dxx 13 -0.543190 1 Ne dyy + 15 -0.543190 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.662752D+00 + MO Center= 1.3D-16, 7.1D-18, -3.2D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.239083 1 Ne dxy 14 -0.945281 1 Ne dyz + 12 0.616537 1 Ne dxz 15 0.223608 1 Ne dzz + 10 -0.213043 1 Ne dxx + + Vector 11 Occ=0.000000D+00 E= 2.662752D+00 + MO Center= -3.7D-16, 3.5D-16, -1.6D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.141466 1 Ne dxy 14 0.926426 1 Ne dyz + 12 -0.825370 1 Ne dxz 13 -0.223924 1 Ne dyy + 10 0.154175 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 2.662752D+00 + MO Center= -7.1D-17, -3.3D-17, -2.8D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.221989 1 Ne dxz 14 0.730850 1 Ne dyz + 15 -0.514446 1 Ne dzz 10 0.415611 1 Ne dxx + 11 0.279805 1 Ne dxy + + Vector 13 Occ=0.000000D+00 E= 2.662752D+00 + MO Center= -5.4D-17, -4.0D-17, 1.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.842038 1 Ne dyz 10 -0.729587 1 Ne dxx + 15 0.662146 1 Ne dzz 12 0.568909 1 Ne dxz + + Vector 14 Occ=0.000000D+00 E= 2.662752D+00 + MO Center= -3.2D-16, 1.7D-16, -2.8D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.967176 1 Ne dyy 15 -0.491978 1 Ne dzz + 10 -0.475198 1 Ne dxx 12 -0.348901 1 Ne dxz + 11 0.258244 1 Ne dxy + + Vector 15 Occ=0.000000D+00 E= 4.851436D+00 + MO Center= 2.2D-16, 8.1D-17, -5.8D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.657158 1 Ne s 10 -1.417570 1 Ne dxx + 13 -1.417570 1 Ne dyy 15 -1.417570 1 Ne dzz + 1 -0.439037 1 Ne s 2 0.389928 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.7s wall: 0.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 6 9 14 + overlap 1.000 1.000 0.902 0.848 0.864 0.750 0.799 0.656 1.000 0.736 + alpha 11 12 13 14 15 + beta 11 13 10 12 15 + overlap 0.770 0.701 0.540 0.627 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.12E-4 2.13E-4 2.14E-4 4.28E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 9.10E-2 9.55E-2 9.80E-2 9.80E-2 9.80E-2 9.80E-2 1.96E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 2.00E-2 2.10E-2 2.20E-2 2.17E-2 2.25E-2 2.35E-2 4.70E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.30E-2 1.45E-2 1.60E-2 1.47E-2 1.50E-2 1.56E-2 3.11E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 4.00E-3 6.00E-3 8.00E-3 5.98E-3 6.20E-3 6.48E-3 1.30E-4 0.0 0.0 0.0 +dft:excf 30 42 50 3.40E-2 3.50E-2 3.60E-2 3.30E-2 3.38E-2 3.52E-2 7.04E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.19E-4 5.20E-4 5.21E-4 4.74E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.65E-5 3.74E-5 3.86E-5 7.72E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.93E-4 8.94E-4 8.94E-4 8.94E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.16E-3 3.16E-3 3.16E-3 6.32E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 9.10E-2 9.55E-2 9.80E-2 9.86E-2 9.86E-2 9.86E-2 1.97E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 1.87E-3 1.93E-3 1.95E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 6.00E-3 8.00E-3 8.23E-3 8.27E-3 8.28E-3 8.28E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.13 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F T F 0.000000 1.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -26868,12 +46458,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -26885,7 +46476,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -26900,7 +46491,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -26909,17 +46500,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 KT1 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -26928,162 +46514,409 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 10.3 + Time prior to 1st pass: 10.3 - Time after variat. SCF: 51.2 - Time prior to 1st pass: 51.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -129.9280298280 -1.30D+02 7.10D-03 4.04D-02 51.3 - d= 0,ls=0.0,diis 2 -129.9291685320 -1.14D-03 2.27D-03 1.63D-03 51.4 - d= 0,ls=0.0,diis 3 -129.9291182167 5.03D-05 1.24D-03 2.34D-03 51.5 - d= 0,ls=0.0,diis 4 -129.9292886143 -1.70D-04 5.85D-06 5.71D-08 51.6 - d= 0,ls=0.0,diis 5 -129.9292886183 -4.01D-09 2.47D-08 9.93D-13 51.6 + d= 0,ls=0.0,diis 1 -129.9280298274 -1.30D+02 3.55D-03 1.01D-02 10.3 + 3.55D-03 1.01D-02 + d= 0,ls=0.0,diis 2 -129.9291685314 -1.14D-03 1.14D-03 4.06D-04 10.3 + 1.14D-03 4.06D-04 + d= 0,ls=0.0,diis 3 -129.9291182165 5.03D-05 6.18D-04 5.85D-04 10.3 + 6.18D-04 5.85D-04 + d= 0,ls=0.0,diis 4 -129.9292886141 -1.70D-04 2.93D-06 1.43D-08 10.3 + 2.93D-06 1.43D-08 + d= 0,ls=0.0,diis 5 -129.9292886181 -4.01D-09 1.24D-08 2.48D-13 10.3 + 1.24D-08 2.48D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -129.929288618267 - One electron energy = -182.473205701224 - Coulomb energy = 66.028537769246 - Exchange-Corr. energy = -13.484620686288 + Total DFT energy = -129.929288618070 + One electron energy = -182.473205701020 + Coulomb energy = 66.028537769199 + Exchange-Corr. energy = -13.484620686249 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999375291 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.083016D+01 - MO Center= -3.2D-18, 4.7D-18, -2.1D-18, r^2= 9.4D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.083016D+01 + MO Center= 7.8D-19, 7.5D-19, -8.0D-19, r^2= 9.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.001432 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.350749D+00 - MO Center= -3.3D-17, 1.8D-17, -6.0D-18, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.350749D+00 + MO Center= -1.1D-17, -5.5D-17, 3.2D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.580224 1 Ne s 3 0.521703 1 Ne s 1 -0.259299 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-4.803192D-01 - MO Center= -1.8D-17, 1.3D-17, 1.2D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-4.803192D-01 + MO Center= -1.6D-17, 7.7D-17, -4.0D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.761358 1 Ne pz 9 0.314366 1 Ne pz - 4 0.254108 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-4.803192D-01 - MO Center= 3.8D-17, -1.8D-17, 4.4D-18, r^2= 3.5D-01 + 5 0.692110 1 Ne py 6 -0.335241 1 Ne pz + 8 0.285774 1 Ne py 4 -0.232393 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-4.803192D-01 + MO Center= -2.7D-17, 1.6D-18, -4.0D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.758111 1 Ne px 7 0.313026 1 Ne px - 6 -0.256213 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-4.803192D-01 - MO Center= 9.8D-18, -1.2D-16, -7.0D-17, r^2= 3.5D-01 + 6 0.726083 1 Ne pz 5 0.342795 1 Ne py + 9 0.299802 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-4.803192D-01 + MO Center= 1.4D-17, 7.6D-18, 2.9D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.799504 1 Ne py 8 0.330117 1 Ne py - + 4 0.768569 1 Ne px 7 0.317344 1 Ne px + 5 0.221098 1 Ne py + Vector 6 Occ=0.000000D+00 E= 7.814405D-01 - MO Center= 6.0D-17, 7.2D-16, 2.1D-16, r^2= 1.1D+00 + MO Center= 1.9D-16, 2.3D-17, 3.7D-18, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.038673 1 Ne py 5 -0.761240 1 Ne py - 9 0.260536 1 Ne pz 6 -0.190946 1 Ne pz - + 7 1.051221 1 Ne px 4 -0.770436 1 Ne px + 8 0.221324 1 Ne py 5 -0.162207 1 Ne py + Vector 7 Occ=0.000000D+00 E= 7.814405D-01 - MO Center= -1.1D-15, 1.5D-16, -1.2D-16, r^2= 1.1D+00 + MO Center= 2.3D-17, -5.6D-18, 6.5D-18, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.064530 1 Ne px 4 -0.780190 1 Ne px - + 8 1.016402 1 Ne py 5 -0.744918 1 Ne py + 9 0.289142 1 Ne pz 6 -0.211911 1 Ne pz + 7 -0.199949 1 Ne px + Vector 8 Occ=0.000000D+00 E= 7.814405D-01 - MO Center= -8.5D-17, -2.2D-16, 9.3D-16, r^2= 1.1D+00 + MO Center= 4.3D-17, -1.2D-16, 5.6D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.039636 1 Ne pz 6 -0.761946 1 Ne pz - 8 -0.249629 1 Ne py 5 0.182952 1 Ne py - + 9 1.034624 1 Ne pz 6 -0.758272 1 Ne pz + 8 -0.273127 1 Ne py 5 0.200173 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.038530D+00 - MO Center= 1.1D-15, -6.1D-16, -9.3D-16, r^2= 9.2D-01 + MO Center= -2.9D-16, 1.7D-16, -5.7D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.612104 1 Ne s 2 -1.476606 1 Ne s 10 -0.539225 1 Ne dxx 13 -0.539225 1 Ne dyy 15 -0.539225 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.606017D+00 - MO Center= -2.9D-17, -1.4D-17, 1.9D-16, r^2= 4.1D-01 + MO Center= 4.0D-18, 6.0D-17, 6.2D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.992380 1 Ne dzz 10 -0.504316 1 Ne dxx - 13 -0.488063 1 Ne dyy 14 0.161028 1 Ne dyz - + 14 -0.820278 1 Ne dyz 10 0.764560 1 Ne dxx + 13 -0.747678 1 Ne dyy 12 -0.197834 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.606017D+00 - MO Center= -1.9D-17, 3.6D-17, -5.5D-17, r^2= 4.1D-01 + MO Center= -5.9D-17, -8.5D-17, 1.2D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.621294 1 Ne dyz 11 0.520370 1 Ne dxy - 12 -0.232585 1 Ne dxz - + 14 1.506593 1 Ne dyz 13 -0.448106 1 Ne dyy + 10 0.387562 1 Ne dxx + Vector 12 Occ=0.000000D+00 E= 2.606017D+00 - MO Center= -6.9D-17, 3.9D-18, 3.4D-18, r^2= 4.1D-01 + MO Center= -2.5D-17, 9.3D-17, -8.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.521770 1 Ne dxy 12 0.687887 1 Ne dxz - 14 -0.410260 1 Ne dyz - + 11 1.415007 1 Ne dxy 12 -0.977040 1 Ne dxz + Vector 13 Occ=0.000000D+00 E= 2.606017D+00 - MO Center= -4.4D-17, -8.7D-17, 1.9D-16, r^2= 4.1D-01 + MO Center= -6.8D-17, -3.4D-17, -7.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.554776 1 Ne dxz 11 -0.614261 1 Ne dxy - 14 0.411845 1 Ne dyz - + 12 1.409685 1 Ne dxz 11 0.957849 1 Ne dxy + 14 -0.221112 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.606017D+00 - MO Center= -7.9D-17, -2.4D-16, -3.8D-18, r^2= 4.1D-01 + MO Center= -7.3D-18, 6.6D-17, 8.3D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.863962 1 Ne dyy 10 0.844599 1 Ne dxx - 12 -0.235170 1 Ne dxz - + 15 0.985567 1 Ne dzz 10 -0.505342 1 Ne dxx + 13 -0.480225 1 Ne dyy 11 -0.270545 1 Ne dxy + Vector 15 Occ=0.000000D+00 E= 4.722782D+00 - MO Center= 3.4D-18, 1.6D-17, -6.4D-18, r^2= 5.6D-01 + MO Center= -3.6D-17, -9.4D-18, 6.3D-18, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.660870 1 Ne s 10 -1.419075 1 Ne dxx 13 -1.419075 1 Ne dyy 15 -1.419075 1 Ne dzz 1 -0.434714 1 Ne s 2 0.381831 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.083016D+01 + MO Center= -3.2D-18, -6.7D-19, -8.1D-19, r^2= 9.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001432 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.350749D+00 + MO Center= -1.0D-17, -3.3D-17, 6.1D-18, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.580224 1 Ne s 3 0.521703 1 Ne s + 1 -0.259299 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-4.803192D-01 + MO Center= -9.9D-18, 1.2D-17, -1.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.766612 1 Ne pz 9 0.316536 1 Ne pz + 4 -0.220927 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-4.803192D-01 + MO Center= 4.6D-17, 6.5D-17, 1.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.577955 1 Ne py 4 0.551081 1 Ne px + 8 0.238639 1 Ne py 7 0.227543 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-4.803192D-01 + MO Center= -6.8D-17, 6.0D-17, 3.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.549974 1 Ne py 4 0.541211 1 Ne px + 8 -0.227085 1 Ne py 6 0.223670 1 Ne pz + 7 0.223467 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 7.814405D-01 + MO Center= -4.0D-16, -4.8D-17, 4.0D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.765222 1 Ne pz 7 0.755083 1 Ne px + 6 0.560828 1 Ne pz 4 -0.553398 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 7.814405D-01 + MO Center= 2.3D-16, 2.8D-17, 2.4D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.765803 1 Ne px 9 0.754044 1 Ne pz + 4 -0.561254 1 Ne px 6 -0.552636 1 Ne pz + + Vector 8 Occ=0.000000D+00 E= 7.814405D-01 + MO Center= -5.0D-17, -5.3D-16, -5.0D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.074288 1 Ne py 5 -0.787342 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.038530D+00 + MO Center= 1.6D-16, 5.4D-16, -5.5D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.612104 1 Ne s 2 -1.476606 1 Ne s + 10 -0.539225 1 Ne dxx 13 -0.539225 1 Ne dyy + 15 -0.539225 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.606017D+00 + MO Center= 3.1D-17, 2.8D-16, 1.7D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.188525 1 Ne dyz 11 1.043266 1 Ne dxy + 10 -0.390732 1 Ne dxx 12 0.202409 1 Ne dxz + 13 0.197541 1 Ne dyy 15 0.193191 1 Ne dzz + + Vector 11 Occ=0.000000D+00 E= 2.606017D+00 + MO Center= 1.1D-16, -3.1D-17, -9.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.116421 1 Ne dxy 12 0.799186 1 Ne dxz + 14 -0.756796 1 Ne dyz 15 -0.370589 1 Ne dzz + 10 0.365680 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 2.606017D+00 + MO Center= 2.6D-17, 2.6D-17, -5.2D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.936296 1 Ne dyz 10 0.705423 1 Ne dxx + 12 0.614140 1 Ne dxz 13 -0.510617 1 Ne dyy + 11 -0.391894 1 Ne dxy 15 -0.194807 1 Ne dzz + + Vector 13 Occ=0.000000D+00 E= 2.606017D+00 + MO Center= 1.8D-17, -1.8D-18, -3.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.393818 1 Ne dxz 11 -0.624196 1 Ne dxy + 10 -0.463183 1 Ne dxx 15 0.257537 1 Ne dzz + 13 0.205646 1 Ne dyy + + Vector 14 Occ=0.000000D+00 E= 2.606017D+00 + MO Center= -9.7D-18, 3.8D-17, 4.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.849156 1 Ne dzz 13 0.811131 1 Ne dyy + 11 -0.349281 1 Ne dxy 14 0.341577 1 Ne dyz + + Vector 15 Occ=0.000000D+00 E= 4.722782D+00 + MO Center= -1.9D-17, -7.4D-18, -2.4D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.660870 1 Ne s 10 -1.419075 1 Ne dxx + 13 -1.419075 1 Ne dyy 15 -1.419075 1 Ne dzz + 1 -0.434714 1 Ne s 2 0.381831 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.4s wall: 0.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 7 9 10 + overlap 1.000 1.000 0.901 0.922 0.844 0.726 0.955 0.755 1.000 0.644 + alpha 11 12 13 14 15 + beta 12 13 11 14 15 + overlap 0.811 0.703 0.754 0.808 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.11E-4 2.14E-4 2.16E-4 4.32E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.94E-2 1.94E-2 1.94E-2 1.94E-2 0.0 0.0 0.0 +dft: xc 5 5 5 4.60E-2 4.92E-2 5.10E-2 5.24E-2 5.24E-2 5.24E-2 1.05E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 8.00E-3 1.00E-2 1.30E-2 9.60E-3 9.88E-3 1.03E-2 2.06E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 9.00E-3 1.07E-2 1.20E-2 1.22E-2 1.24E-2 1.30E-2 2.59E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 4.00E-3 6.00E-3 9.00E-3 6.04E-3 6.22E-3 6.41E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 30 42 50 4.00E-3 5.50E-3 7.00E-3 4.97E-3 5.12E-3 5.27E-3 1.05E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.11E-4 5.14E-4 5.16E-4 4.69E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.58E-5 3.70E-5 7.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.84E-4 8.86E-4 8.86E-4 8.86E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.20E-3 3.20E-3 3.20E-3 6.41E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 4.60E-2 4.92E-2 5.10E-2 5.29E-2 5.29E-2 5.29E-2 1.06E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.50E-3 4.00E-3 1.93E-3 1.99E-3 2.01E-3 2.64E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.25E-3 8.00E-3 7.89E-3 7.93E-3 7.94E-3 7.94E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.70E-2 8.17E-2 8.60E-2 8.82E-2 8.82E-2 8.82E-2 8.82E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.40E-2 8.90E-2 9.40E-2 9.68E-2 9.68E-2 9.68E-2 9.68E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.071730 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 0.576727 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F T T 0.000000 1.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -27101,12 +46934,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + KT2 Method XC Functional + Slater Exchange Functional 1.072 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 0.577 local + Grid Information ---------------- Grid used for XC integration: medium @@ -27118,7 +46953,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -27133,7 +46968,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -27142,17 +46977,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 KT2 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -27161,171 +46991,422 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 10.4 + Time prior to 1st pass: 10.4 - Time after variat. SCF: 51.7 - Time prior to 1st pass: 51.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -130.4042203617 -1.30D+02 7.70D-03 9.69D-02 51.8 - d= 0,ls=0.0,diis 2 -130.4054562559 -1.24D-03 5.08D-03 1.31D-02 51.8 - d= 0,ls=0.0,diis 3 -130.4058844651 -4.28D-04 2.15D-03 7.11D-03 51.9 - d= 0,ls=0.0,diis 4 -130.4064048171 -5.20D-04 9.83D-06 1.61D-07 52.0 - d= 0,ls=0.0,diis 5 -130.4064048283 -1.13D-08 1.40D-08 2.60D-13 52.1 + d= 0,ls=0.0,diis 1 -130.4042203612 -1.30D+02 3.85D-03 2.42D-02 10.4 + 3.85D-03 2.42D-02 + d= 0,ls=0.0,diis 2 -130.4054562553 -1.24D-03 2.54D-03 3.27D-03 10.4 + 2.54D-03 3.27D-03 + d= 0,ls=0.0,diis 3 -130.4058844649 -4.28D-04 1.08D-03 1.78D-03 10.4 + 1.08D-03 1.78D-03 + d= 0,ls=0.0,diis 4 -130.4064048169 -5.20D-04 4.91D-06 4.03D-08 10.4 + 4.91D-06 4.03D-08 + d= 0,ls=0.0,diis 5 -130.4064048281 -1.13D-08 7.00D-09 6.51D-14 10.4 + 7.00D-09 6.51D-14 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -130.406404828336 - One electron energy = -182.765839289281 - Coulomb energy = 66.368722561895 - Exchange-Corr. energy = -14.009288100949 + Total DFT energy = -130.406404828139 + One electron energy = -182.765839289171 + Coulomb energy = 66.368722561955 + Exchange-Corr. energy = -14.009288100923 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999404881 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.097601D+01 - MO Center= 5.0D-20, 3.9D-18, -1.1D-19, r^2= 9.4D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.097601D+01 + MO Center= -4.8D-19, -1.3D-18, -2.6D-20, r^2= 9.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.002020 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.364861D+00 - MO Center= -3.3D-17, -1.3D-17, 2.5D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.364861D+00 + MO Center= 2.0D-17, 7.7D-17, 1.8D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.585881 1 Ne s 3 0.517593 1 Ne s 1 -0.259271 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-4.904658D-01 - MO Center= -8.8D-17, -2.2D-17, 5.1D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-4.904658D-01 + MO Center= -1.6D-17, -7.7D-17, -4.5D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.737998 1 Ne py 4 -0.321761 1 Ne px - 8 0.295268 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-4.904658D-01 - MO Center= -2.8D-17, -2.2D-17, 5.7D-17, r^2= 3.5D-01 + 5 0.652317 1 Ne py 6 0.451119 1 Ne pz + 8 0.260988 1 Ne py 9 0.180490 1 Ne pz + 4 0.160471 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-4.904658D-01 + MO Center= -2.8D-17, 1.8D-17, -1.8D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.548334 1 Ne px 6 0.516269 1 Ne pz - 5 0.295929 1 Ne py 7 0.219384 1 Ne px - 9 0.206555 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-4.904658D-01 - MO Center= 1.4D-17, 2.6D-18, -1.4D-17, r^2= 3.5D-01 + 4 0.628873 1 Ne px 5 -0.385102 1 Ne py + 6 0.333155 1 Ne pz 7 0.251608 1 Ne px + 8 -0.154077 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-4.904658D-01 + MO Center= 2.9D-17, 2.1D-18, 1.3D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.617768 1 Ne pz 4 -0.500577 1 Ne px - 9 0.247165 1 Ne pz 7 -0.200277 1 Ne px - 5 -0.150208 1 Ne py - + 6 0.583332 1 Ne pz 4 -0.483265 1 Ne px + 5 -0.284527 1 Ne py 9 0.233387 1 Ne pz + 7 -0.193351 1 Ne px + Vector 6 Occ=0.000000D+00 E= 7.803362D-01 - MO Center= 2.1D-17, 5.9D-17, 1.0D-16, r^2= 1.1D+00 + MO Center= 3.2D-16, 7.1D-16, 1.7D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.053792 1 Ne pz 6 -0.764750 1 Ne pz - 7 -0.219545 1 Ne px 4 0.159327 1 Ne px - + 8 0.984787 1 Ne py 5 -0.714673 1 Ne py + 7 0.391544 1 Ne px 4 -0.284148 1 Ne px + 9 0.196890 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 7.803362D-01 - MO Center= -2.4D-16, 5.3D-16, -8.9D-17, r^2= 1.1D+00 + MO Center= -2.0D-17, 2.7D-18, 4.8D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.931359 1 Ne py 5 -0.675900 1 Ne py - 7 -0.519073 1 Ne px 4 0.376698 1 Ne px - 9 -0.158150 1 Ne pz - + 7 0.975184 1 Ne px 4 -0.707704 1 Ne px + 9 -0.327108 1 Ne pz 8 -0.322326 1 Ne py + 6 0.237387 1 Ne pz 5 0.233916 1 Ne py + Vector 8 Occ=0.000000D+00 E= 7.803362D-01 - MO Center= 7.4D-17, 4.1D-17, -2.3D-17, r^2= 1.1D+00 + MO Center= 1.9D-16, -1.7D-16, 7.5D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.918826 1 Ne px 4 -0.666804 1 Ne px - 8 0.539673 1 Ne py 5 -0.391648 1 Ne py - 9 0.162450 1 Ne pz - + 9 1.008024 1 Ne pz 6 -0.731536 1 Ne pz + 8 -0.296948 1 Ne py 7 0.239974 1 Ne px + 5 0.215499 1 Ne py 4 -0.174152 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.039269D+00 - MO Center= 2.5D-16, -5.4D-16, -6.6D-17, r^2= 9.2D-01 + MO Center= -3.7D-16, -5.5D-16, -9.7D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.608090 1 Ne s 2 -1.475460 1 Ne s 10 -0.536161 1 Ne dxx 13 -0.536161 1 Ne dyy 15 -0.536161 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.602561D+00 - MO Center= -3.6D-17, -2.7D-17, 4.2D-17, r^2= 4.1D-01 + MO Center= -2.6D-17, -3.7D-17, 6.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.966455 1 Ne dzz 10 -0.684618 1 Ne dxx - 13 -0.281837 1 Ne dyy 12 0.155134 1 Ne dxz - + 14 1.628422 1 Ne dyz 11 0.313226 1 Ne dxy + 10 -0.274145 1 Ne dxx 12 0.154218 1 Ne dxz + 13 0.151928 1 Ne dyy + Vector 11 Occ=0.000000D+00 E= 2.602561D+00 - MO Center= 6.7D-18, 1.3D-17, 2.6D-16, r^2= 4.1D-01 + MO Center= -1.6D-16, 4.5D-17, 6.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.655579 1 Ne dxz 14 0.379257 1 Ne dyz - 10 0.190703 1 Ne dxx - + 11 1.596420 1 Ne dxy 14 -0.335362 1 Ne dyz + 12 -0.333046 1 Ne dxz 13 0.272904 1 Ne dyy + 15 -0.170453 1 Ne dzz + Vector 12 Occ=0.000000D+00 E= 2.602561D+00 - MO Center= -6.4D-17, -5.0D-17, -2.3D-16, r^2= 4.1D-01 + MO Center= 4.3D-17, -6.0D-17, 6.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.421968 1 Ne dyz 11 0.783274 1 Ne dxy - 12 -0.403072 1 Ne dxz 13 -0.236416 1 Ne dyy - 10 0.210869 1 Ne dxx - + 15 0.953773 1 Ne dzz 13 -0.526625 1 Ne dyy + 12 -0.431857 1 Ne dxz 10 -0.427148 1 Ne dxx + 11 0.199682 1 Ne dxy 14 -0.186230 1 Ne dyz + Vector 13 Occ=0.000000D+00 E= 2.602561D+00 - MO Center= -6.6D-17, -4.8D-17, 2.2D-17, r^2= 4.1D-01 + MO Center= 8.2D-17, 2.4D-17, -1.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.181947 1 Ne dxy 13 0.681262 1 Ne dyy - 10 -0.499572 1 Ne dxx 12 0.268451 1 Ne dxz - 14 -0.193737 1 Ne dyz 15 -0.181690 1 Ne dzz - + 10 0.817356 1 Ne dxx 12 -0.676365 1 Ne dxz + 13 -0.674057 1 Ne dyy 14 0.437390 1 Ne dyz + 11 0.255545 1 Ne dxy + Vector 14 Occ=0.000000D+00 E= 2.602561D+00 - MO Center= 8.1D-18, 1.2D-16, -1.0D-17, r^2= 4.1D-01 + MO Center= 7.4D-19, -7.9D-17, -1.1D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.994277 1 Ne dxy 14 -0.886385 1 Ne dyz - 13 -0.618630 1 Ne dyy 10 0.448211 1 Ne dxx - 15 0.170419 1 Ne dzz - + 12 1.490412 1 Ne dxz 11 0.498152 1 Ne dxy + 13 -0.413225 1 Ne dyy 10 0.252629 1 Ne dxx + 15 0.160596 1 Ne dzz + Vector 15 Occ=0.000000D+00 E= 4.708271D+00 - MO Center= 2.4D-17, 1.3D-18, 2.1D-17, r^2= 5.6D-01 + MO Center= -9.2D-18, 2.7D-17, -1.3D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.665595 1 Ne s 10 -1.420228 1 Ne dxx 13 -1.420228 1 Ne dyy 15 -1.420228 1 Ne dzz 1 -0.433378 1 Ne s 2 0.377599 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.097601D+01 + MO Center= -3.3D-18, -7.9D-19, -8.9D-19, r^2= 9.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002020 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.364861D+00 + MO Center= 1.1D-17, 7.1D-17, -2.4D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.585881 1 Ne s 3 0.517593 1 Ne s + 1 -0.259271 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-4.904658D-01 + MO Center= 3.5D-17, -1.8D-17, 2.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.746326 1 Ne pz 5 0.309653 1 Ne py + 9 0.298600 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-4.904658D-01 + MO Center= -3.6D-17, -4.8D-17, 4.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.740202 1 Ne py 6 -0.299475 1 Ne pz + 8 0.296150 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-4.904658D-01 + MO Center= -7.1D-17, -2.1D-17, -5.8D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.797305 1 Ne px 7 0.318996 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 7.803362D-01 + MO Center= 4.9D-16, 7.4D-16, -2.5D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.837720 1 Ne py 7 0.615589 1 Ne px + 5 -0.607945 1 Ne py 4 -0.446741 1 Ne px + 9 -0.284872 1 Ne pz 6 0.206735 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 7.803362D-01 + MO Center= -1.6D-16, 2.3D-16, 2.9D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.759699 1 Ne pz 8 0.603459 1 Ne py + 6 -0.551323 1 Ne pz 7 -0.469652 1 Ne px + 5 -0.437938 1 Ne py 4 0.340833 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 7.803362D-01 + MO Center= -2.9D-16, 1.8D-16, -2.8D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.749903 1 Ne px 9 0.709637 1 Ne pz + 4 -0.544214 1 Ne px 6 -0.514993 1 Ne pz + 8 -0.309741 1 Ne py 5 0.224783 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.039269D+00 + MO Center= -8.3D-17, -1.0D-15, 2.5D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.608090 1 Ne s 2 -1.475460 1 Ne s + 10 -0.536161 1 Ne dxx 13 -0.536161 1 Ne dyy + 15 -0.536161 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.602561D+00 + MO Center= 6.8D-17, -1.8D-18, -1.9D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.288882 1 Ne dyz 12 -0.782315 1 Ne dxz + 11 -0.532091 1 Ne dxy 15 0.381509 1 Ne dzz + 10 -0.232576 1 Ne dxx + + Vector 11 Occ=0.000000D+00 E= 2.602561D+00 + MO Center= 4.9D-17, 1.4D-16, 7.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.303199 1 Ne dxy 14 0.810009 1 Ne dyz + 12 0.585518 1 Ne dxz 13 -0.316073 1 Ne dyy + 10 0.185515 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 2.602561D+00 + MO Center= -3.7D-18, -4.0D-17, 9.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.309198 1 Ne dxz 11 -0.688659 1 Ne dxy + 15 0.504905 1 Ne dzz 10 -0.358083 1 Ne dxx + + Vector 13 Occ=0.000000D+00 E= 2.602561D+00 + MO Center= -2.1D-16, 7.8D-17, -8.8D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.699055 1 Ne dyz 15 -0.701947 1 Ne dzz + 11 -0.672054 1 Ne dxy 10 0.628687 1 Ne dxx + 12 0.522475 1 Ne dxz + + Vector 14 Occ=0.000000D+00 E= 2.602561D+00 + MO Center= 6.2D-18, -1.1D-16, 1.7D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.922493 1 Ne dyy 10 -0.622915 1 Ne dxx + 14 0.437787 1 Ne dyz 11 0.304375 1 Ne dxy + 15 -0.299578 1 Ne dzz 12 0.241191 1 Ne dxz + + Vector 15 Occ=0.000000D+00 E= 4.708271D+00 + MO Center= -1.5D-17, 2.1D-17, -5.6D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.665595 1 Ne s 10 -1.420228 1 Ne dxx + 13 -1.420228 1 Ne dyy 15 -1.420228 1 Ne dzz + 1 -0.433378 1 Ne s 2 0.377599 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.4s wall: 0.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 0.833 0.714 0.714 0.869 0.775 0.850 1.000 0.662 + alpha 11 12 13 14 15 + beta 12 13 14 11 15 + overlap 0.577 0.814 0.690 0.613 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.17E-4 2.18E-4 2.18E-4 4.37E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.90E-2 1.90E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 4.90E-2 5.02E-2 5.10E-2 5.32E-2 5.32E-2 5.32E-2 1.06E-2 0.0 0.0 0.0 +dft:xcrho 25 42 50 1.10E-2 1.12E-2 1.20E-2 9.09E-3 9.88E-3 1.04E-2 2.08E-4 0.0 0.0 0.0 +dft:tabcd 25 42 50 8.00E-3 1.12E-2 1.40E-2 1.25E-2 1.28E-2 1.31E-2 2.62E-4 0.0 0.0 0.0 +dft:ebf 25 42 50 2.00E-3 4.25E-3 6.00E-3 5.87E-3 6.16E-3 6.34E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 25 42 50 4.00E-3 5.25E-3 6.00E-3 4.95E-3 5.16E-3 5.36E-3 1.07E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.15E-4 5.16E-4 5.18E-4 4.71E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.89E-5 1.00E-4 1.21E-4 2.43E-5 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 8.92E-4 8.94E-4 8.96E-4 8.96E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.25E-3 4.00E-3 3.16E-3 3.16E-3 3.16E-3 6.32E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 4.90E-2 5.05E-2 5.20E-2 5.38E-2 5.38E-2 5.38E-2 1.08E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.00E-3 1.00E-3 1.86E-3 1.92E-3 1.94E-3 2.56E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.75E-3 8.00E-3 8.20E-3 8.24E-3 8.25E-3 8.25E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.50E-2 8.22E-2 8.60E-2 8.90E-2 8.90E-2 8.90E-2 8.90E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.20E-2 8.95E-2 9.30E-2 9.73E-2 9.73E-2 9.73E-2 9.73E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F T T F 0.000000 0.720000 + 29 F F F F T 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 T T F F F 1.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -27343,12 +47424,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + M05 metaGGA Exchange Functional 0.720 + M05 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -27360,7 +47443,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -27375,7 +47458,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -27384,18 +47467,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 M05 (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -27404,167 +47481,416 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 10.5 + Time prior to 1st pass: 10.5 - Time after variat. SCF: 52.1 - Time prior to 1st pass: 52.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9251396916 -1.29D+02 1.60D-03 3.05D-02 52.2 - d= 0,ls=0.0,diis 2 -128.9253825853 -2.43D-04 6.28D-04 1.87D-04 52.3 - d= 0,ls=0.0,diis 3 -128.9253838856 -1.30D-06 3.20D-04 1.53D-04 52.4 - d= 0,ls=0.0,diis 4 -128.9253949932 -1.11D-05 7.36D-06 1.02D-07 52.5 - d= 0,ls=0.0,diis 5 -128.9253950000 -6.78D-09 7.51D-08 9.73D-12 52.6 + d= 0,ls=0.0,diis 1 -128.9251396913 -1.29D+02 8.01D-04 7.63D-03 10.5 + 8.01D-04 7.63D-03 + d= 0,ls=0.0,diis 2 -128.9253825850 -2.43D-04 3.14D-04 4.68D-05 10.5 + 3.14D-04 4.68D-05 + d= 0,ls=0.0,diis 3 -128.9253838854 -1.30D-06 1.60D-04 3.82D-05 10.5 + 1.60D-04 3.82D-05 + d= 0,ls=0.0,diis 4 -128.9253949930 -1.11D-05 3.68D-06 2.54D-08 10.5 + 3.68D-06 2.54D-08 + d= 0,ls=0.0,diis 5 -128.9253949998 -6.78D-09 3.76D-08 2.43D-12 10.5 + 3.76D-08 2.43D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.925394999997 - One electron energy = -182.519282374462 - Coulomb energy = 66.072218353470 - Exchange-Corr. energy = -12.478330979005 + Total DFT energy = -128.925394999825 + One electron energy = -182.519282374413 + Coulomb energy = 66.072218353604 + Exchange-Corr. energy = -12.478330979016 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999388827 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.101721D+01 - MO Center= -1.0D-18, -5.3D-18, 1.4D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.101721D+01 + MO Center= 5.3D-18, 6.3D-18, -1.0D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999582 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.496843D+00 - MO Center= 1.4D-16, 2.4D-17, -5.1D-18, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.496843D+00 + MO Center= -1.4D-17, -2.2D-17, 1.3D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.576348 1 Ne s 3 0.503463 1 Ne s 1 -0.258619 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-5.840727D-01 - MO Center= -7.4D-17, -3.6D-17, 7.8D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-5.840727D-01 + MO Center= 2.2D-17, 2.3D-17, -1.6D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.759510 1 Ne pz 9 0.309190 1 Ne pz - 4 -0.214611 1 Ne px 5 0.163490 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-5.840727D-01 - MO Center= -7.8D-17, -1.3D-16, -2.8D-17, r^2= 3.5D-01 + 4 0.574786 1 Ne px 6 -0.564413 1 Ne pz + 7 0.233990 1 Ne px 9 -0.229767 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-5.840727D-01 + MO Center= 1.7D-18, 1.3D-17, 3.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.766515 1 Ne py 8 0.312041 1 Ne py - 4 0.227997 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-5.840727D-01 - MO Center= -1.8D-16, 4.4D-17, -1.0D-16, r^2= 3.5D-01 + 6 0.547178 1 Ne pz 4 0.524692 1 Ne px + 5 0.273746 1 Ne py 9 0.222751 1 Ne pz + 7 0.213597 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-5.840727D-01 + MO Center= -2.2D-17, -2.3D-17, -3.6D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.742699 1 Ne px 7 0.302346 1 Ne px - 6 0.250343 1 Ne pz 5 -0.188065 1 Ne py - + 5 0.757631 1 Ne py 8 0.308424 1 Ne py + 4 -0.209671 1 Ne px 6 -0.177978 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 8.617573D-01 - MO Center= 1.8D-15, 6.8D-16, 2.0D-16, r^2= 1.1D+00 + MO Center= 3.4D-17, -4.5D-16, -1.4D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.998840 1 Ne px 4 -0.728800 1 Ne px - 8 0.377463 1 Ne py 5 -0.275415 1 Ne py - + 8 1.073917 1 Ne py 5 -0.783579 1 Ne py + Vector 7 Occ=0.000000D+00 E= 8.617573D-01 - MO Center= 9.9D-17, -2.5D-16, 8.8D-17, r^2= 1.1D+00 + MO Center= -2.7D-16, 1.8D-17, 1.2D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.955939 1 Ne py 5 -0.697497 1 Ne py - 9 -0.387813 1 Ne pz 7 -0.307916 1 Ne px - 6 0.282967 1 Ne pz 4 0.224670 1 Ne px - + 7 1.038050 1 Ne px 4 -0.757409 1 Ne px + 9 -0.279717 1 Ne pz 6 0.204095 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 8.617573D-01 - MO Center= -4.1D-16, 5.7D-16, 1.7D-15, r^2= 1.1D+00 + MO Center= -2.6D-17, -2.5D-17, -7.3D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.994867 1 Ne pz 6 -0.725901 1 Ne pz - 8 0.320520 1 Ne py 7 -0.257946 1 Ne px - 5 -0.233866 1 Ne py 4 0.188209 1 Ne px - + 9 1.037695 1 Ne pz 6 -0.757151 1 Ne pz + 7 0.282360 1 Ne px 4 -0.206023 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.118465D+00 - MO Center= -1.4D-15, -1.0D-15, -2.0D-15, r^2= 9.3D-01 + MO Center= 2.7D-16, 4.6D-16, -4.5D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.647019 1 Ne s 2 -1.471713 1 Ne s 10 -0.558078 1 Ne dxx 13 -0.558078 1 Ne dyy 15 -0.558078 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.711185D+00 - MO Center= -1.0D-16, -1.0D-18, 4.0D-17, r^2= 4.1D-01 + MO Center= -6.3D-17, -1.6D-16, -1.2D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.350018 1 Ne dxz 14 0.793797 1 Ne dyz - 11 0.660219 1 Ne dxy 13 0.192067 1 Ne dyy - + 14 1.298344 1 Ne dyz 11 0.964090 1 Ne dxy + 10 -0.318905 1 Ne dxx 13 0.276143 1 Ne dyy + 12 -0.158946 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.711185D+00 - MO Center= -1.1D-16, 1.0D-16, -7.1D-17, r^2= 4.1D-01 + MO Center= 9.2D-17, -2.5D-16, 3.2D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.161469 1 Ne dyz 12 -1.051297 1 Ne dxz - 11 0.733063 1 Ne dxy - + 14 0.922994 1 Ne dyz 13 -0.734785 1 Ne dyy + 12 0.536237 1 Ne dxz 11 -0.468795 1 Ne dxy + 10 0.439910 1 Ne dxx 15 0.294876 1 Ne dzz + Vector 12 Occ=0.000000D+00 E= 2.711185D+00 - MO Center= -1.6D-16, 1.7D-17, 9.6D-17, r^2= 4.1D-01 + MO Center= -2.1D-16, 3.0D-16, 8.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.330703 1 Ne dxy 14 -0.928224 1 Ne dyz - 15 -0.316432 1 Ne dzz 10 0.268080 1 Ne dxx - + 12 -0.941792 1 Ne dxz 11 0.898249 1 Ne dxy + 13 -0.607617 1 Ne dyy 14 -0.428590 1 Ne dyz + 15 0.364826 1 Ne dzz 10 0.242791 1 Ne dxx + Vector 13 Occ=0.000000D+00 E= 2.711185D+00 - MO Center= 4.4D-17, 8.4D-17, -7.3D-17, r^2= 4.1D-01 + MO Center= 6.3D-17, -2.9D-17, -3.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.958386 1 Ne dxx 13 -0.525806 1 Ne dyy - 15 -0.432580 1 Ne dzz 14 0.390866 1 Ne dyz - 11 -0.270847 1 Ne dxy - + 12 1.100343 1 Ne dxz 15 0.615578 1 Ne dzz + 11 0.524920 1 Ne dxy 10 -0.494601 1 Ne dxx + 14 -0.487137 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.711185D+00 - MO Center= -1.0D-17, 7.2D-17, 5.5D-17, r^2= 4.1D-01 + MO Center= -6.6D-17, -6.7D-17, -6.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.836646 1 Ne dzz 13 0.826786 1 Ne dyy - 11 -0.427319 1 Ne dxy 12 -0.208806 1 Ne dxz - + 11 0.876566 1 Ne dxy 12 0.767764 1 Ne dxz + 10 0.633404 1 Ne dxx 15 -0.631812 1 Ne dzz + 14 -0.203450 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 4.927563D+00 - MO Center= 1.7D-18, 8.5D-18, -2.1D-17, r^2= 5.5D-01 + MO Center= -1.3D-17, 2.5D-17, 1.1D-17, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.629725 1 Ne s 10 -1.411765 1 Ne dxx 13 -1.411765 1 Ne dyy 15 -1.411765 1 Ne dzz 1 -0.439390 1 Ne s 2 0.405807 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.101721D+01 + MO Center= 4.8D-18, -7.3D-19, 2.5D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999582 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.496843D+00 + MO Center= -1.8D-17, 3.7D-17, 4.9D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.576348 1 Ne s 3 0.503463 1 Ne s + 1 -0.258619 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-5.840727D-01 + MO Center= 3.9D-17, -5.3D-17, -2.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.770085 1 Ne py 8 0.313495 1 Ne py + 6 0.237889 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-5.840727D-01 + MO Center= -2.4D-17, 3.4D-17, -7.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.712854 1 Ne pz 4 0.306227 1 Ne px + 9 0.290196 1 Ne pz 5 -0.218418 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-5.840727D-01 + MO Center= 5.8D-17, 4.4D-17, -2.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.745552 1 Ne px 7 0.303507 1 Ne px + 6 -0.291359 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 8.617573D-01 + MO Center= -4.7D-16, -8.1D-16, 3.1D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.884425 1 Ne py 5 -0.645317 1 Ne py + 7 0.503259 1 Ne px 4 -0.367201 1 Ne px + 9 -0.351502 1 Ne pz 6 0.256472 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.617573D-01 + MO Center= -2.4D-16, 3.6D-16, 6.0D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.902328 1 Ne pz 6 -0.658380 1 Ne pz + 8 0.517035 1 Ne py 5 -0.377253 1 Ne py + 7 -0.278404 1 Ne px 4 0.203136 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.617573D-01 + MO Center= 2.1D-16, -8.8D-17, 1.6D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.910083 1 Ne px 4 -0.664039 1 Ne px + 9 0.470405 1 Ne pz 6 -0.343229 1 Ne pz + 8 -0.330904 1 Ne py 5 0.241443 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.118465D+00 + MO Center= 4.6D-16, 5.6D-16, -1.0D-15, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.647019 1 Ne s 2 -1.471713 1 Ne s + 10 -0.558078 1 Ne dxx 13 -0.558078 1 Ne dyy + 15 -0.558078 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.711185D+00 + MO Center= -4.0D-18, -1.0D-16, -1.2D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.580441 1 Ne dxy 14 0.659047 1 Ne dyz + + Vector 11 Occ=0.000000D+00 E= 2.711185D+00 + MO Center= 1.2D-16, 9.5D-18, -1.1D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.912258 1 Ne dxz 14 -0.796973 1 Ne dyz + 13 0.676471 1 Ne dyy 10 -0.510806 1 Ne dxx + 11 0.201637 1 Ne dxy 15 -0.165665 1 Ne dzz + + Vector 12 Occ=0.000000D+00 E= 2.711185D+00 + MO Center= -8.4D-17, -4.1D-17, -8.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.222329 1 Ne dxz 13 -0.583165 1 Ne dyy + 10 0.568808 1 Ne dxx 11 0.348961 1 Ne dxy + 14 -0.237654 1 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.711185D+00 + MO Center= 6.3D-17, 8.7D-17, 9.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.918712 1 Ne dyz 12 0.681748 1 Ne dxz + 15 0.669121 1 Ne dzz 10 -0.554434 1 Ne dxx + 11 -0.393243 1 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.711185D+00 + MO Center= -3.8D-17, 2.2D-17, 1.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.014879 1 Ne dyz 15 -0.724199 1 Ne dzz + 12 0.447111 1 Ne dxz 11 -0.430273 1 Ne dxy + 13 0.415914 1 Ne dyy 10 0.308285 1 Ne dxx + + Vector 15 Occ=0.000000D+00 E= 4.927563D+00 + MO Center= 9.4D-18, 2.5D-17, -1.8D-18, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.629725 1 Ne s 10 -1.411765 1 Ne dxx + 13 -1.411765 1 Ne dyy 15 -1.411765 1 Ne dzz + 1 -0.439390 1 Ne s 2 0.405807 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.6s wall: 0.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 7 9 10 + overlap 1.000 1.000 0.917 0.756 0.834 0.857 0.718 0.762 1.000 0.846 + alpha 11 12 13 14 15 + beta 11 14 11 12 15 + overlap 0.627 0.709 0.545 0.666 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.16E-4 2.17E-4 2.18E-4 4.36E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.70E-2 7.82E-2 8.00E-2 8.07E-2 8.07E-2 8.07E-2 1.61E-2 0.0 0.0 0.0 +dft:xcrho 35 42 50 2.10E-2 2.30E-2 2.50E-2 2.19E-2 2.25E-2 2.31E-2 4.62E-4 0.0 0.0 0.0 +dft:tabcd 35 42 50 1.20E-2 1.40E-2 1.60E-2 1.47E-2 1.51E-2 1.56E-2 3.12E-4 0.0 0.0 0.0 +dft:ebf 35 42 50 6.00E-3 7.25E-3 9.00E-3 6.15E-3 6.21E-3 6.26E-3 1.25E-4 0.0 0.0 0.0 +dft:excf 35 42 50 1.50E-2 1.57E-2 1.70E-2 1.68E-2 1.72E-2 1.78E-2 3.56E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.11E-4 5.13E-4 5.16E-4 4.69E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.66E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 8.91E-4 8.93E-4 8.94E-4 8.94E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 3.15E-3 3.15E-3 3.15E-3 6.30E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.80E-2 7.92E-2 8.10E-2 8.12E-2 8.12E-2 8.12E-2 1.62E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.00E-3 1.00E-3 1.87E-3 1.92E-3 1.94E-3 2.55E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 6.75E-3 9.00E-3 8.08E-3 8.13E-3 8.14E-3 8.14E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.560000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F T T F 0.000000 0.440000 + 30 F F F F T 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 T T F F F 1.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -27582,12 +47908,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.560 + M05-2X metaGGA Exchange Functional 0.440 + M05-2X Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -27599,7 +47927,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -27614,7 +47942,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -27623,18 +47951,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.56000000 Hartree-Fock Exchange - 1.00000000 M05-2X (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -27643,167 +47965,409 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 10.6 + Time prior to 1st pass: 10.6 - Time after variat. SCF: 52.7 - Time prior to 1st pass: 52.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9359690883 -1.29D+02 7.25D-03 2.90D-02 52.8 - d= 0,ls=0.0,diis 2 -128.9369471150 -9.78D-04 2.44D-03 5.27D-03 52.9 - d= 0,ls=0.0,diis 3 -128.9372892281 -3.42D-04 6.70D-04 7.63D-04 53.0 - d= 0,ls=0.0,diis 4 -128.9373388008 -4.96D-05 2.65D-05 6.00D-07 53.1 - d= 0,ls=0.0,diis 5 -128.9373388386 -3.78D-08 1.81D-07 6.50D-11 53.2 + d= 0,ls=0.0,diis 1 -128.9359690895 -1.29D+02 3.62D-03 7.25D-03 10.6 + 3.62D-03 7.25D-03 + d= 0,ls=0.0,diis 2 -128.9369471161 -9.78D-04 1.22D-03 1.32D-03 10.6 + 1.22D-03 1.32D-03 + d= 0,ls=0.0,diis 3 -128.9372892292 -3.42D-04 3.35D-04 1.91D-04 10.6 + 3.35D-04 1.91D-04 + d= 0,ls=0.0,diis 4 -128.9373388019 -4.96D-05 1.33D-05 1.50D-07 10.6 + 1.33D-05 1.50D-07 + d= 0,ls=0.0,diis 5 -128.9373388397 -3.78D-08 9.05D-08 1.62D-11 10.7 + 9.05D-08 1.62D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.937338838609 - One electron energy = -182.350195962430 - Coulomb energy = 65.877960339145 - Exchange-Corr. energy = -12.465103215323 + Total DFT energy = -128.937338839664 + One electron energy = -182.350195961318 + Coulomb energy = 65.877960338076 + Exchange-Corr. energy = -12.465103216422 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999381347 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.164902D+01 - MO Center= -2.0D-18, -4.4D-19, -2.4D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.164902D+01 + MO Center= 1.7D-18, 2.4D-18, -4.7D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999939 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.620621D+00 - MO Center= 8.8D-17, -4.6D-17, 1.3D-16, r^2= 2.8D-01 + + Vector 2 Occ=1.000000D+00 E=-1.620621D+00 + MO Center= 5.5D-17, 6.6D-18, 5.2D-17, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.557576 1 Ne s 3 0.532575 1 Ne s 1 -0.257427 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-6.956584D-01 - MO Center= -9.0D-17, -6.0D-17, -4.4D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-6.956584D-01 + MO Center= -1.4D-17, -1.0D-16, -1.3D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.796747 1 Ne py 8 0.326878 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-6.956584D-01 - MO Center= -4.5D-17, 8.9D-17, 6.7D-18, r^2= 3.5D-01 + 6 0.721227 1 Ne pz 5 0.337511 1 Ne py + 9 0.295895 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-6.956584D-01 + MO Center= -4.8D-17, 9.9D-18, 2.9D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.791993 1 Ne px 7 0.324928 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-6.956584D-01 - MO Center= -1.2D-17, -1.9D-17, -1.1D-16, r^2= 3.5D-01 + 5 0.716744 1 Ne py 6 -0.351442 1 Ne pz + 8 0.294056 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-6.956584D-01 + MO Center= -2.6D-17, 4.2D-17, 4.9D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.798672 1 Ne pz 9 0.327668 1 Ne pz - + 4 0.789931 1 Ne px 7 0.324082 1 Ne px + Vector 6 Occ=0.000000D+00 E= 9.113079D-01 - MO Center= -1.1D-16, 3.0D-17, -7.2D-17, r^2= 1.1D+00 + MO Center= -2.7D-17, -7.4D-17, 3.8D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.057964 1 Ne px 4 -0.773820 1 Ne px - 8 0.156188 1 Ne py - + 8 1.043402 1 Ne py 5 -0.763169 1 Ne py + 9 -0.230047 1 Ne pz 6 0.168262 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 9.113079D-01 - MO Center= -1.3D-16, 1.2D-15, -2.2D-16, r^2= 1.1D+00 + MO Center= 1.2D-16, -2.7D-18, 4.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.040438 1 Ne py 5 -0.761001 1 Ne py - 9 -0.209449 1 Ne pz 7 -0.177068 1 Ne px - 6 0.153196 1 Ne pz - + 7 1.061923 1 Ne px 4 -0.776716 1 Ne px + Vector 8 Occ=0.000000D+00 E= 9.113079D-01 - MO Center= 1.5D-16, 2.3D-16, 1.1D-15, r^2= 1.1D+00 + MO Center= 2.4D-17, 8.0D-17, 3.2D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.048720 1 Ne pz 6 -0.767059 1 Ne pz - 8 0.225449 1 Ne py 5 -0.164899 1 Ne py - + 9 1.041296 1 Ne pz 6 -0.761628 1 Ne pz + 8 0.243945 1 Ne py 5 -0.178427 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.189508D+00 - MO Center= 2.4D-16, -1.4D-15, -9.8D-16, r^2= 9.3D-01 + MO Center= -1.3D-16, 3.1D-17, -3.9D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.637551 1 Ne s 2 -1.479194 1 Ne s 10 -0.556493 1 Ne dxx 13 -0.556493 1 Ne dyy 15 -0.556493 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.762186D+00 - MO Center= -7.2D-17, 4.2D-17, -8.6D-17, r^2= 4.1D-01 + MO Center= 7.1D-17, -3.1D-17, 7.5D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.513515 1 Ne dxy 15 0.456252 1 Ne dzz - 14 0.283312 1 Ne dyz 13 -0.229489 1 Ne dyy - 10 -0.226762 1 Ne dxx - + 13 -0.850994 1 Ne dyy 10 0.840805 1 Ne dxx + 14 0.328089 1 Ne dyz + Vector 11 Occ=0.000000D+00 E= 2.762186D+00 - MO Center= -2.5D-17, -4.6D-17, 7.4D-17, r^2= 4.1D-01 + MO Center= -2.0D-17, -1.3D-16, -5.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.339694 1 Ne dyz 12 0.864976 1 Ne dxz - 15 -0.388648 1 Ne dzz 13 0.195439 1 Ne dyy - 10 0.193210 1 Ne dxx - + 14 1.229970 1 Ne dyz 11 1.134689 1 Ne dxy + 12 -0.426260 1 Ne dxz + Vector 12 Occ=0.000000D+00 E= 2.762186D+00 - MO Center= -7.2D-17, -7.0D-17, 2.3D-17, r^2= 4.1D-01 + MO Center= -7.3D-17, 3.4D-18, 3.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.996206 1 Ne dxz 15 0.706826 1 Ne dzz - 11 -0.684523 1 Ne dxy 13 -0.453632 1 Ne dyy - 10 -0.253194 1 Ne dxx - + 14 1.109946 1 Ne dyz 11 -0.974527 1 Ne dxy + 12 0.753935 1 Ne dxz 13 0.275123 1 Ne dyy + 15 -0.213094 1 Ne dzz + Vector 13 Occ=0.000000D+00 E= 2.762186D+00 - MO Center= -1.4D-16, 3.7D-17, 1.3D-16, r^2= 4.1D-01 + MO Center= -1.2D-16, -2.6D-17, -1.9D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.930390 1 Ne dxz 14 -0.816087 1 Ne dyz - 13 0.664065 1 Ne dyy 10 -0.435805 1 Ne dxx - 11 0.319927 1 Ne dxy 15 -0.228260 1 Ne dzz - + 12 1.359052 1 Ne dxz 11 0.641902 1 Ne dxy + 15 0.494228 1 Ne dzz 10 -0.262993 1 Ne dxx + 13 -0.231234 1 Ne dyy + Vector 14 Occ=0.000000D+00 E= 2.762186D+00 - MO Center= 1.3D-16, 1.8D-16, 1.9D-16, r^2= 4.1D-01 + MO Center= 8.5D-17, 5.2D-17, -5.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.810688 1 Ne dxx 14 -0.677451 1 Ne dyz - 12 0.623909 1 Ne dxz 13 -0.512224 1 Ne dyy - 11 0.366687 1 Ne dxy 15 -0.298464 1 Ne dzz - + 15 0.842103 1 Ne dzz 12 -0.624884 1 Ne dxz + 11 -0.577286 1 Ne dxy 10 -0.466999 1 Ne dxx + 13 -0.375104 1 Ne dyy 14 0.374704 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 4.885828D+00 - MO Center= -2.9D-18, -1.6D-17, 2.9D-17, r^2= 5.5D-01 + MO Center= 8.1D-18, 6.9D-19, -2.7D-18, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.633500 1 Ne s 10 -1.412406 1 Ne dxx 13 -1.412406 1 Ne dyy 15 -1.412406 1 Ne dzz 1 -0.439261 1 Ne s 2 0.404848 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.164902D+01 + MO Center= -7.7D-18, 1.3D-18, -4.2D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999939 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.620621D+00 + MO Center= 4.1D-17, -9.8D-18, 1.3D-17, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.557576 1 Ne s 3 0.532575 1 Ne s + 1 -0.257427 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-6.956584D-01 + MO Center= -1.2D-17, 1.4D-16, 5.2D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.803687 1 Ne pz 9 0.329726 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-6.956584D-01 + MO Center= -3.4D-17, -5.6D-17, 5.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.786959 1 Ne py 8 0.322863 1 Ne py + 4 -0.163368 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-6.956584D-01 + MO Center= -1.8D-17, 4.3D-17, 1.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.787638 1 Ne px 7 0.323141 1 Ne px + 5 0.163925 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 9.113079D-01 + MO Center= 3.0D-17, 4.4D-16, -9.0D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.068378 1 Ne py 5 -0.781437 1 Ne py + + Vector 7 Occ=0.000000D+00 E= 9.113079D-01 + MO Center= 3.2D-17, 2.1D-17, -9.3D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.031692 1 Ne pz 6 -0.754604 1 Ne pz + 7 0.278593 1 Ne px 4 -0.203769 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 9.113079D-01 + MO Center= 1.1D-17, 9.1D-17, -3.7D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.039246 1 Ne px 4 -0.760129 1 Ne px + 9 -0.277723 1 Ne pz 6 0.203134 1 Ne pz + + Vector 9 Occ=0.000000D+00 E= 1.189508D+00 + MO Center= -2.2D-17, -4.3D-16, 2.8D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.637551 1 Ne s 2 -1.479194 1 Ne s + 10 -0.556493 1 Ne dxx 13 -0.556493 1 Ne dyy + 15 -0.556493 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.762186D+00 + MO Center= -3.8D-17, -1.1D-16, -3.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.528462 1 Ne dxy 14 -0.565170 1 Ne dyz + 12 0.419448 1 Ne dxz 10 0.212363 1 Ne dxx + 13 -0.197226 1 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.762186D+00 + MO Center= 3.9D-17, -3.2D-17, 1.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.053845 1 Ne dyz 12 0.976644 1 Ne dxz + 15 0.550151 1 Ne dzz 13 -0.340159 1 Ne dyy + 10 -0.209993 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 2.762186D+00 + MO Center= -6.6D-17, 6.2D-18, 8.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.306981 1 Ne dxz 14 -0.646156 1 Ne dyz + 13 0.478501 1 Ne dyy 11 -0.424777 1 Ne dxy + 15 -0.280956 1 Ne dzz 10 -0.197545 1 Ne dxx + + Vector 13 Occ=0.000000D+00 E= 2.762186D+00 + MO Center= 4.7D-17, 9.9D-18, 1.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.988938 1 Ne dyz 13 0.706804 1 Ne dyy + 11 0.615499 1 Ne dxy 15 -0.535216 1 Ne dzz + 10 -0.171588 1 Ne dxx + + Vector 14 Occ=0.000000D+00 E= 2.762186D+00 + MO Center= -3.5D-17, -4.0D-18, 2.3D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.917790 1 Ne dxx 15 -0.575945 1 Ne dzz + 14 0.417705 1 Ne dyz 12 0.387051 1 Ne dxz + 13 -0.341845 1 Ne dyy 11 -0.306425 1 Ne dxy + + Vector 15 Occ=0.000000D+00 E= 4.885828D+00 + MO Center= -7.9D-18, -1.6D-17, 2.3D-17, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.633500 1 Ne s 10 -1.412406 1 Ne dxx + 13 -1.412406 1 Ne dyy 15 -1.412406 1 Ne dzz + 1 -0.439261 1 Ne s 2 0.404848 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.6s wall: 0.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 7 9 14 + overlap 1.000 1.000 0.881 0.826 0.926 0.987 0.921 0.926 1.000 0.778 + alpha 11 12 13 14 15 + beta 13 10 11 14 15 + overlap 0.707 0.643 0.705 0.493 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.12E-4 2.16E-4 2.17E-4 4.34E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.70E-2 7.82E-2 8.00E-2 8.20E-2 8.20E-2 8.20E-2 1.64E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 2.10E-2 2.25E-2 2.40E-2 2.21E-2 2.26E-2 2.37E-2 4.73E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.30E-2 1.42E-2 1.70E-2 1.47E-2 1.49E-2 1.55E-2 3.11E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 5.00E-3 6.50E-3 8.00E-3 6.01E-3 6.20E-3 6.43E-3 1.29E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.50E-2 1.70E-2 1.80E-2 1.69E-2 1.73E-2 1.82E-2 3.64E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.15E-4 5.15E-4 5.16E-4 4.69E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.65E-5 3.87E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.75E-3 2.00E-3 9.18E-4 9.19E-4 9.20E-4 9.20E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.20E-3 3.20E-3 3.20E-3 6.40E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.70E-2 7.82E-2 8.00E-2 8.25E-2 8.25E-2 8.25E-2 1.65E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.50E-3 3.00E-3 1.91E-3 1.98E-3 2.01E-3 2.64E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.50E-3 8.00E-3 7.85E-3 7.89E-3 7.90E-3 7.90E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.270000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F T 0.000000 0.000000 + 36 F F T T F 0.000000 1.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 T T F F F 1.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -27821,12 +48385,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06 Method XC Functional + Hartree-Fock (Exact) Exchange 0.270 + M06 Exchange Functional 1.000 + M06 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -27838,7 +48404,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -27853,7 +48419,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -27862,18 +48428,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.27000000 Hartree-Fock Exchange - 1.00000000 M06 (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -27882,161 +48442,410 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 10.7 + Time prior to 1st pass: 10.7 - Time after variat. SCF: 53.2 - Time prior to 1st pass: 53.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9142700923 -1.29D+02 2.93D-03 5.86D-02 53.4 - d= 0,ls=0.0,diis 2 -128.9147937269 -5.24D-04 7.39D-04 2.70D-04 53.5 - d= 0,ls=0.0,diis 3 -128.9147958551 -2.13D-06 3.83D-04 2.09D-04 53.6 - d= 0,ls=0.0,diis 4 -128.9148110844 -1.52D-05 1.27D-05 3.01D-07 53.8 - d= 0,ls=0.0,diis 5 -128.9148111044 -2.00D-08 1.50D-07 3.61D-11 53.9 + d= 0,ls=0.0,diis 1 -128.9142700911 -1.29D+02 1.46D-03 1.46D-02 10.7 + 1.46D-03 1.46D-02 + d= 0,ls=0.0,diis 2 -128.9147937256 -5.24D-04 3.70D-04 6.76D-05 10.7 + 3.70D-04 6.76D-05 + d= 0,ls=0.0,diis 3 -128.9147958549 -2.13D-06 1.92D-04 5.23D-05 10.8 + 1.92D-04 5.23D-05 + d= 0,ls=0.0,diis 4 -128.9148110843 -1.52D-05 6.36D-06 7.51D-08 10.8 + 6.36D-06 7.51D-08 + d= 0,ls=0.0,diis 5 -128.9148111042 -2.00D-08 7.48D-08 9.03D-12 10.8 + 7.48D-08 9.03D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.914811104402 - One electron energy = -182.511454706919 - Coulomb energy = 66.062121716787 - Exchange-Corr. energy = -12.465478114270 + Total DFT energy = -128.914811104229 + One electron energy = -182.511454706349 + Coulomb energy = 66.062121716320 + Exchange-Corr. energy = -12.465478114200 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999388436 - Total iterative time = 0.7s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.106346D+01 - MO Center= 6.0D-19, 4.7D-19, -4.0D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.106346D+01 + MO Center= 1.9D-18, 4.9D-18, 6.8D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999178 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.501168D+00 - MO Center= 8.9D-17, 7.0D-18, 2.8D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.501168D+00 + MO Center= 2.1D-17, -9.6D-17, -4.2D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.574793 1 Ne s 3 0.510791 1 Ne s 1 -0.259817 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-5.888929D-01 - MO Center= 1.0D-17, 3.8D-20, 4.3D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-5.888929D-01 + MO Center= 5.4D-17, 8.8D-18, 7.6D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.779543 1 Ne pz 9 0.317464 1 Ne pz - 4 -0.194765 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-5.888929D-01 - MO Center= -4.9D-17, 5.3D-17, 1.1D-17, r^2= 3.5D-01 + 6 0.690678 1 Ne pz 4 0.412553 1 Ne px + 9 0.281275 1 Ne pz 7 0.168010 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-5.888929D-01 + MO Center= -1.7D-17, 3.4D-17, 6.1D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.722769 1 Ne py 4 -0.327961 1 Ne px - 8 0.294344 1 Ne py - - Vector 5 Occ=2.000000D+00 E=-5.888929D-01 - MO Center= -8.3D-18, -2.5D-17, -1.0D-17, r^2= 3.5D-01 + 4 0.621729 1 Ne px 5 -0.379359 1 Ne py + 6 -0.345065 1 Ne pz 7 0.253195 1 Ne px + 8 -0.154492 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-5.888929D-01 + MO Center= -5.8D-17, -4.6D-17, -2.9D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.709956 1 Ne px 5 0.351034 1 Ne py - 7 0.289126 1 Ne px - + 5 0.709453 1 Ne py 4 0.304604 1 Ne px + 8 0.288921 1 Ne py 6 -0.231135 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 8.524667D-01 - MO Center= 1.3D-16, -5.2D-18, -1.4D-15, r^2= 1.1D+00 + MO Center= 5.6D-16, -2.3D-17, 9.8D-18, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.074120 1 Ne pz 6 -0.783820 1 Ne pz - + 7 1.073107 1 Ne px 4 -0.783080 1 Ne px + Vector 7 Occ=0.000000D+00 E= 8.524667D-01 - MO Center= 1.7D-16, -1.3D-15, -2.1D-17, r^2= 1.1D+00 + MO Center= 4.7D-17, 4.4D-16, -2.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.067282 1 Ne py 5 -0.778830 1 Ne py - + 8 0.979328 1 Ne py 5 -0.714647 1 Ne py + 9 -0.443974 1 Ne pz 6 0.323982 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 8.524667D-01 - MO Center= -2.2D-15, -3.1D-16, -1.8D-16, r^2= 1.1D+00 + MO Center= -4.9D-17, -1.9D-16, -4.5D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.065212 1 Ne px 4 -0.777319 1 Ne px - + 9 0.979909 1 Ne pz 6 -0.715071 1 Ne pz + 8 0.440577 1 Ne py 5 -0.321503 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.086221D+00 - MO Center= 1.8D-15, 1.5D-15, 1.5D-15, r^2= 9.4D-01 + MO Center= -6.3D-16, -6.2D-17, 8.1D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.655594 1 Ne s 2 -1.471087 1 Ne s 10 -0.563085 1 Ne dxx 13 -0.563085 1 Ne dyy 15 -0.563085 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.714853D+00 - MO Center= -1.4D-16, 5.7D-17, 3.9D-17, r^2= 4.1D-01 + MO Center= -7.3D-17, 3.8D-17, -3.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.196564 1 Ne dxy 13 0.646863 1 Ne dyy - 10 -0.518790 1 Ne dxx 14 -0.381365 1 Ne dyz - + 14 1.242089 1 Ne dyz 11 1.079076 1 Ne dxy + 12 -0.423270 1 Ne dxz 13 0.194640 1 Ne dyy + Vector 11 Occ=0.000000D+00 E= 2.714853D+00 - MO Center= -1.3D-16, 1.3D-16, 6.1D-17, r^2= 4.1D-01 + MO Center= 1.4D-16, 5.6D-17, -5.3D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.917017 1 Ne dzz 14 -0.647215 1 Ne dyz - 13 -0.516023 1 Ne dyy 10 -0.400994 1 Ne dxx - 11 0.205649 1 Ne dxy - + 13 -0.851412 1 Ne dyy 10 0.812971 1 Ne dxx + 11 0.466948 1 Ne dxy + Vector 12 Occ=0.000000D+00 E= 2.714853D+00 - MO Center= -9.1D-17, -1.5D-17, 5.8D-18, r^2= 4.1D-01 + MO Center= -1.5D-17, -1.4D-17, 3.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.181923 1 Ne dxy 10 0.685740 1 Ne dxx - 13 -0.548863 1 Ne dyy - + 15 0.978124 1 Ne dzz 10 -0.568051 1 Ne dxx + 13 -0.410073 1 Ne dyy 11 0.309152 1 Ne dxy + Vector 13 Occ=0.000000D+00 E= 2.714853D+00 - MO Center= 7.3D-17, -1.1D-16, -6.2D-18, r^2= 4.1D-01 + MO Center= 6.8D-17, -1.1D-16, -8.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.559815 1 Ne dyz 11 0.357773 1 Ne dxy - 15 0.350443 1 Ne dzz 10 -0.306562 1 Ne dxx - + 11 1.134054 1 Ne dxy 12 1.016792 1 Ne dxz + 14 -0.736866 1 Ne dyz 13 0.208850 1 Ne dyy + Vector 14 Occ=0.000000D+00 E= 2.714853D+00 - MO Center= -5.0D-17, 2.3D-17, 9.4D-17, r^2= 4.1D-01 + MO Center= 6.8D-17, 8.1D-17, -7.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.720123 1 Ne dxz - + 12 1.333906 1 Ne dxz 14 0.951457 1 Ne dyz + 11 -0.485697 1 Ne dxy 13 -0.159484 1 Ne dyy + Vector 15 Occ=0.000000D+00 E= 4.956446D+00 - MO Center= 3.7D-17, 2.5D-17, 9.5D-19, r^2= 5.5D-01 + MO Center= -5.4D-18, -1.5D-17, 1.9D-17, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.619650 1 Ne s 10 -1.409788 1 Ne dxx 13 -1.409788 1 Ne dyy 15 -1.409788 1 Ne dzz 1 -0.439602 1 Ne s 2 0.410243 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.106346D+01 + MO Center= -1.0D-17, 3.4D-19, -8.5D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999178 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.501168D+00 + MO Center= 4.2D-17, -1.3D-17, -5.5D-18, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.574793 1 Ne s 3 0.510791 1 Ne s + 1 -0.259817 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-5.888929D-01 + MO Center= 4.1D-17, -3.6D-17, 5.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.558413 1 Ne py 6 -0.553529 1 Ne pz + 8 0.227410 1 Ne py 9 -0.225422 1 Ne pz + 4 -0.176948 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-5.888929D-01 + MO Center= 1.3D-17, -5.0D-17, -5.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.562598 1 Ne py 6 0.453469 1 Ne pz + 4 0.356903 1 Ne px 8 0.229115 1 Ne py + 9 0.184673 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-5.888929D-01 + MO Center= -1.5D-17, 1.6D-17, -2.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.700600 1 Ne px 6 -0.370811 1 Ne pz + 7 0.285315 1 Ne px 9 -0.151011 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 8.524667D-01 + MO Center= 2.4D-16, 6.8D-16, -3.4D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.031966 1 Ne py 5 -0.753058 1 Ne py + 7 0.272983 1 Ne px 4 -0.199204 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 8.524667D-01 + MO Center= -6.5D-17, 1.5D-17, -3.1D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.000804 1 Ne px 4 -0.730318 1 Ne px + 8 -0.299875 1 Ne py 9 0.259683 1 Ne pz + 5 0.218828 1 Ne py 6 -0.189499 1 Ne pz + + Vector 8 Occ=0.000000D+00 E= 8.524667D-01 + MO Center= -3.5D-16, -1.9D-17, 1.4D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.035392 1 Ne pz 6 -0.755559 1 Ne pz + 7 -0.287821 1 Ne px 4 0.210032 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.086221D+00 + MO Center= 2.7D-16, -6.2D-16, -1.4D-15, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.655594 1 Ne s 2 -1.471087 1 Ne s + 10 -0.563085 1 Ne dxx 13 -0.563085 1 Ne dyy + 15 -0.563085 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.714853D+00 + MO Center= 9.9D-18, -9.3D-18, -1.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.299433 1 Ne dxy 12 0.819323 1 Ne dxz + 14 -0.494579 1 Ne dyz 13 0.346302 1 Ne dyy + 10 -0.267756 1 Ne dxx + + Vector 11 Occ=0.000000D+00 E= 2.714853D+00 + MO Center= -1.9D-16, -5.7D-17, -1.1D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.848278 1 Ne dxx 15 -0.752755 1 Ne dzz + 14 -0.628497 1 Ne dyz + + Vector 12 Occ=0.000000D+00 E= 2.714853D+00 + MO Center= 2.3D-17, 8.9D-18, 3.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.826245 1 Ne dyy 14 0.761342 1 Ne dyz + 15 -0.650513 1 Ne dzz 11 -0.368385 1 Ne dxy + 10 -0.175733 1 Ne dxx + + Vector 13 Occ=0.000000D+00 E= 2.714853D+00 + MO Center= 2.8D-17, -1.9D-17, 3.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.232744 1 Ne dxz 14 0.928137 1 Ne dyz + 13 -0.409388 1 Ne dyy 10 0.373399 1 Ne dxx + + Vector 14 Occ=0.000000D+00 E= 2.714853D+00 + MO Center= 6.3D-18, -2.1D-17, 8.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.078118 1 Ne dxy 14 0.958803 1 Ne dyz + 12 -0.891467 1 Ne dxz 10 0.196016 1 Ne dxx + + Vector 15 Occ=0.000000D+00 E= 4.956446D+00 + MO Center= -1.1D-17, -3.6D-17, -3.8D-17, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.619650 1 Ne s 10 -1.409788 1 Ne dxx + 13 -1.409788 1 Ne dyy 15 -1.409788 1 Ne dzz + 1 -0.439602 1 Ne s 2 0.410243 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.7s wall: 0.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 7 6 8 9 14 + overlap 1.000 1.000 0.750 0.953 0.724 0.937 0.831 0.834 1.000 0.883 + alpha 11 12 13 14 15 + beta 12 11 10 13 15 + overlap 0.649 0.756 0.958 0.909 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.16E-4 2.17E-4 2.18E-4 4.36E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 9.60E-2 9.80E-2 0.10 0.10 0.10 0.10 2.03E-2 0.0 0.0 0.0 +dft:xcrho 30 42 55 2.00E-2 2.27E-2 2.50E-2 2.18E-2 2.25E-2 2.32E-2 4.23E-4 0.0 0.0 0.0 +dft:tabcd 30 42 55 1.20E-2 1.35E-2 1.50E-2 1.47E-2 1.50E-2 1.55E-2 2.82E-4 0.0 0.0 0.0 +dft:ebf 30 42 55 5.00E-3 5.25E-3 6.00E-3 6.03E-3 6.16E-3 6.31E-3 1.15E-4 0.0 0.0 0.0 +dft:excf 30 42 55 3.40E-2 3.75E-2 3.90E-2 3.64E-2 3.74E-2 3.89E-2 7.07E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.11E-4 5.12E-4 5.13E-4 4.66E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.77E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 8.98E-4 8.99E-4 9.00E-4 9.00E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 3.17E-3 3.17E-3 3.18E-3 6.35E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 9.60E-2 9.80E-2 0.10 0.10 0.10 0.10 2.04E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.75E-3 2.00E-3 1.91E-3 1.97E-3 2.00E-3 2.63E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.50E-3 8.00E-3 7.90E-3 7.93E-3 7.95E-3 7.95E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.13 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.14 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 T T F F F 1.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F T 0.000000 0.000000 + 34 F F T T F 0.000000 1.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -28054,12 +48863,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-L Method XC Functional + M06-L Exchange Functional 1.000 + M06-L Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -28071,7 +48881,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -28086,7 +48896,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -28095,17 +48905,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-L (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -28114,168 +48919,412 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 10.8 + Time prior to 1st pass: 10.8 - Time after variat. SCF: 53.9 - Time prior to 1st pass: 53.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9164046173 -1.29D+02 4.12D-03 3.61D-02 54.1 - d= 0,ls=0.0,diis 2 -128.9170701655 -6.66D-04 2.46D-03 2.73D-03 54.2 - d= 0,ls=0.0,diis 3 -128.9171055328 -3.54D-05 1.20D-03 2.11D-03 54.3 - d= 0,ls=0.0,diis 4 -128.9172598783 -1.54D-04 1.38D-05 3.38D-07 54.5 - d= 0,ls=0.0,diis 5 -128.9172599010 -2.27D-08 5.17D-08 2.14D-12 54.6 + d= 0,ls=0.0,diis 1 -128.9164046161 -1.29D+02 2.06D-03 9.03D-03 10.9 + 2.06D-03 9.03D-03 + d= 0,ls=0.0,diis 2 -128.9170701643 -6.66D-04 1.23D-03 6.81D-04 10.9 + 1.23D-03 6.81D-04 + d= 0,ls=0.0,diis 3 -128.9171055326 -3.54D-05 5.99D-04 5.27D-04 10.9 + 5.99D-04 5.27D-04 + d= 0,ls=0.0,diis 4 -128.9172598781 -1.54D-04 6.88D-06 8.45D-08 10.9 + 6.88D-06 8.45D-08 + d= 0,ls=0.0,diis 5 -128.9172599008 -2.27D-08 2.59D-08 5.36D-13 10.9 + 2.59D-08 5.36D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.917259900956 - One electron energy = -182.436510126181 - Coulomb energy = 65.979971263330 - Exchange-Corr. energy = -12.460721038104 + Total DFT energy = -128.917259900762 + One electron energy = -182.436510125762 + Coulomb energy = 65.979971263039 + Exchange-Corr. energy = -12.460721038039 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999372032 - Total iterative time = 0.6s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.075489D+01 - MO Center= -4.5D-19, 2.6D-18, -2.7D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.075489D+01 + MO Center= 2.5D-18, 1.9D-18, 2.5D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999656 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.431648D+00 - MO Center= 5.8D-17, -4.8D-17, -3.9D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.431648D+00 + MO Center= 5.7D-17, -5.7D-18, -3.8D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.583424 1 Ne s 3 0.504646 1 Ne s 1 -0.260572 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-5.117958D-01 - MO Center= -1.7D-17, 5.6D-17, -1.5D-17, r^2= 3.6D-01 + + Vector 3 Occ=1.000000D+00 E=-5.117958D-01 + MO Center= 6.7D-17, 4.2D-17, -8.4D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.727938 1 Ne py 6 0.319292 1 Ne pz - 8 0.301618 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-5.117958D-01 - MO Center= -3.2D-17, -1.8D-17, -4.1D-17, r^2= 3.6D-01 + 6 0.581981 1 Ne pz 4 -0.428251 1 Ne px + 5 -0.349658 1 Ne py 9 0.241141 1 Ne pz + 7 -0.177444 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-5.117958D-01 + MO Center= 1.8D-17, -1.7D-17, 1.6D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.794712 1 Ne px 7 0.329285 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-5.117958D-01 - MO Center= -3.4D-17, 6.9D-17, -1.1D-16, r^2= 3.6D-01 + 5 0.642180 1 Ne py 6 0.468380 1 Ne pz + 8 0.266084 1 Ne py 9 0.194071 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-5.117958D-01 + MO Center= 1.7D-17, -4.1D-17, 2.8D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.735890 1 Ne pz 5 -0.320240 1 Ne py - 9 0.304913 1 Ne pz - + 4 0.669609 1 Ne px 5 -0.331218 1 Ne py + 6 0.293734 1 Ne pz 7 0.277449 1 Ne px + Vector 6 Occ=0.000000D+00 E= 8.213028D-01 - MO Center= -9.6D-18, 6.1D-16, 1.6D-15, r^2= 1.1D+00 + MO Center= -1.0D-15, -6.2D-16, 5.5D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.016241 1 Ne pz 6 -0.745617 1 Ne pz - 8 0.350482 1 Ne py 5 -0.257149 1 Ne py - + 7 0.918646 1 Ne px 4 -0.674011 1 Ne px + 8 0.553223 1 Ne py 5 -0.405900 1 Ne py + Vector 7 Occ=0.000000D+00 E= 8.213028D-01 - MO Center= 5.7D-16, 5.9D-16, -2.5D-16, r^2= 1.1D+00 + MO Center= 1.8D-16, -2.8D-16, 3.5D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.778916 1 Ne py 7 0.696454 1 Ne px - 5 -0.571491 1 Ne py 4 -0.510989 1 Ne px - 9 -0.253590 1 Ne pz 6 0.186059 1 Ne pz - + 9 0.775968 1 Ne pz 8 -0.606588 1 Ne py + 6 -0.569328 1 Ne pz 5 0.445054 1 Ne py + 7 0.431267 1 Ne px 4 -0.316421 1 Ne px + Vector 8 Occ=0.000000D+00 E= 8.213028D-01 - MO Center= 6.7D-17, -1.9D-17, -1.3D-17, r^2= 1.1D+00 + MO Center= -4.5D-16, 8.2D-16, 9.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.818862 1 Ne px 8 -0.653084 1 Ne py - 4 -0.600800 1 Ne px 5 0.479168 1 Ne py - 9 0.242922 1 Ne pz 6 -0.178232 1 Ne pz - + 9 0.740162 1 Ne pz 8 0.694306 1 Ne py + 6 -0.543058 1 Ne pz 5 -0.509413 1 Ne py + 7 -0.355196 1 Ne px 4 0.260608 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.039908D+00 - MO Center= -4.9D-16, -1.2D-15, -1.5D-15, r^2= 9.3D-01 + MO Center= 1.2D-15, -5.9D-18, -1.4D-15, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.631662 1 Ne s 2 -1.472185 1 Ne s 10 -0.548831 1 Ne dxx 13 -0.548831 1 Ne dyy 15 -0.548831 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.682865D+00 - MO Center= -8.5D-17, -4.2D-17, -8.0D-17, r^2= 4.1D-01 + MO Center= 6.5D-17, -6.6D-17, 3.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.769187 1 Ne dxx 15 -0.766885 1 Ne dzz - 14 -0.697971 1 Ne dyz 11 0.383762 1 Ne dxy - + 10 0.802819 1 Ne dxx 13 -0.740945 1 Ne dyy + 12 0.601479 1 Ne dxz 11 -0.435528 1 Ne dxy + 14 0.232048 1 Ne dyz + Vector 11 Occ=0.000000D+00 E= 2.682865D+00 - MO Center= -3.4D-16, 2.1D-16, 2.9D-17, r^2= 4.1D-01 + MO Center= 3.0D-17, 1.3D-16, 9.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.491313 1 Ne dxy 12 0.561802 1 Ne dxz - 15 0.369529 1 Ne dzz 13 -0.266603 1 Ne dyy - 14 -0.154661 1 Ne dyz - + 12 1.255798 1 Ne dxz 14 0.899001 1 Ne dyz + 13 0.428248 1 Ne dyy 10 -0.276759 1 Ne dxx + 11 -0.221103 1 Ne dxy 15 -0.151490 1 Ne dzz + Vector 12 Occ=0.000000D+00 E= 2.682865D+00 - MO Center= -6.9D-17, -1.5D-16, 1.1D-16, r^2= 4.1D-01 + MO Center= 1.1D-16, -1.5D-16, 9.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.503601 1 Ne dyz 12 0.579640 1 Ne dxz - 15 -0.315634 1 Ne dzz 10 0.303291 1 Ne dxx - + 14 1.204760 1 Ne dyz 11 0.745814 1 Ne dxy + 15 0.504367 1 Ne dzz 12 -0.408717 1 Ne dxz + 13 -0.376788 1 Ne dyy + Vector 13 Occ=0.000000D+00 E= 2.682865D+00 - MO Center= -2.2D-17, -4.0D-17, 9.5D-17, r^2= 4.1D-01 + MO Center= -2.6D-17, -1.7D-17, 1.7D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.437088 1 Ne dxz 14 -0.454200 1 Ne dyz - 11 -0.419169 1 Ne dxy 13 0.417550 1 Ne dyy - 10 -0.294991 1 Ne dxx - + 15 0.826316 1 Ne dzz 12 0.676519 1 Ne dxz + 14 -0.666313 1 Ne dyz 10 -0.471998 1 Ne dxx + 13 -0.354318 1 Ne dyy 11 -0.190022 1 Ne dxy + Vector 14 Occ=0.000000D+00 E= 2.682865D+00 - MO Center= 8.8D-17, 4.6D-17, 8.8D-17, r^2= 4.1D-01 + MO Center= -2.3D-17, -8.8D-17, -4.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.868572 1 Ne dyy 11 0.658281 1 Ne dxy - 12 -0.526444 1 Ne dxz 10 -0.467710 1 Ne dxx - 15 -0.400862 1 Ne dzz - + 11 1.472780 1 Ne dxy 12 0.660657 1 Ne dxz + 14 -0.492474 1 Ne dyz 10 0.199567 1 Ne dxx + 15 -0.189838 1 Ne dzz + Vector 15 Occ=0.000000D+00 E= 4.942509D+00 - MO Center= 3.5D-17, -3.3D-17, -4.6D-17, r^2= 5.6D-01 + MO Center= 5.1D-17, -1.3D-17, -2.6D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.644865 1 Ne s 10 -1.415399 1 Ne dxx 13 -1.415399 1 Ne dyy 15 -1.415399 1 Ne dzz 1 -0.438057 1 Ne s 2 0.393804 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.075489D+01 + MO Center= 1.8D-18, -4.2D-18, -2.0D-18, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999656 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.431648D+00 + MO Center= -3.0D-17, 1.0D-16, -5.9D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.583424 1 Ne s 3 0.504646 1 Ne s + 1 -0.260572 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-5.117958D-01 + MO Center= 4.5D-17, -2.3D-17, 1.3D-16, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.725031 1 Ne pz 4 0.334526 1 Ne px + 9 0.300413 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-5.117958D-01 + MO Center= 7.4D-17, -4.1D-17, -2.9D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.658395 1 Ne px 6 -0.338972 1 Ne pz + 5 -0.309798 1 Ne py 7 0.272803 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-5.117958D-01 + MO Center= -2.7D-17, -2.8D-17, 1.5D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.735937 1 Ne py 4 0.314594 1 Ne px + 8 0.304932 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.213028D-01 + MO Center= -7.2D-16, 2.8D-17, -1.1D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.063852 1 Ne px 4 -0.780549 1 Ne px + 9 0.155055 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.213028D-01 + MO Center= 1.4D-17, 5.1D-17, -2.8D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.072656 1 Ne py 5 -0.787008 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 8.213028D-01 + MO Center= -1.1D-16, 9.0D-17, 7.8D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.061703 1 Ne pz 6 -0.778972 1 Ne pz + 7 -0.153684 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.039908D+00 + MO Center= 7.7D-16, -8.8D-17, -5.6D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.631662 1 Ne s 2 -1.472185 1 Ne s + 10 -0.548831 1 Ne dxx 13 -0.548831 1 Ne dyy + 15 -0.548831 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.682865D+00 + MO Center= -1.5D-16, 5.0D-17, 1.6D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.281778 1 Ne dyz 11 -1.136913 1 Ne dxy + + Vector 11 Occ=0.000000D+00 E= 2.682865D+00 + MO Center= -7.2D-18, -2.9D-17, 1.2D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.494874 1 Ne dxz 14 -0.541604 1 Ne dyz + 11 -0.496903 1 Ne dxy 15 -0.272077 1 Ne dzz + 13 0.163549 1 Ne dyy + + Vector 12 Occ=0.000000D+00 E= 2.682865D+00 + MO Center= 2.0D-16, -7.5D-17, 2.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.039739 1 Ne dxy 14 1.004702 1 Ne dyz + 12 0.847249 1 Ne dxz 15 0.252712 1 Ne dzz + + Vector 13 Occ=0.000000D+00 E= 2.682865D+00 + MO Center= 8.0D-18, -9.4D-17, 3.8D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.889003 1 Ne dyy 10 0.838659 1 Ne dxx + + Vector 14 Occ=0.000000D+00 E= 2.682865D+00 + MO Center= -6.4D-17, -5.8D-17, 6.6D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.915484 1 Ne dzz 11 -0.613726 1 Ne dxy + 10 -0.512557 1 Ne dxx 13 -0.402927 1 Ne dyy + 14 -0.231979 1 Ne dyz 12 0.207784 1 Ne dxz + + Vector 15 Occ=0.000000D+00 E= 4.942509D+00 + MO Center= -2.6D-18, 8.5D-18, -1.7D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.644865 1 Ne s 10 -1.415399 1 Ne dxx + 13 -1.415399 1 Ne dyy 15 -1.415399 1 Ne dzz + 1 -0.438057 1 Ne s 2 0.393804 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.7s wall: 0.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 5 3 6 8 8 9 13 + overlap 1.000 1.000 0.664 0.743 0.720 0.827 0.617 0.770 1.000 0.905 + alpha 11 12 13 14 15 + beta 11 11 14 10 15 + overlap 0.554 0.686 0.898 0.740 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.16E-4 2.17E-4 2.18E-4 4.35E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 9.70E-2 9.82E-2 0.10 0.10 0.10 0.10 2.05E-2 0.0 0.0 0.0 +dft:xcrho 30 42 55 2.10E-2 2.25E-2 2.40E-2 2.19E-2 2.24E-2 2.31E-2 4.19E-4 0.0 0.0 0.0 +dft:tabcd 30 42 55 1.40E-2 1.45E-2 1.60E-2 1.46E-2 1.49E-2 1.56E-2 2.84E-4 0.0 0.0 0.0 +dft:ebf 30 42 55 2.00E-3 3.75E-3 5.00E-3 5.97E-3 6.17E-3 6.54E-3 1.19E-4 0.0 0.0 0.0 +dft:excf 30 42 55 3.50E-2 3.85E-2 4.10E-2 3.60E-2 3.73E-2 3.93E-2 7.15E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.14E-4 5.15E-4 5.18E-4 4.71E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.72E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.92E-4 8.95E-4 8.97E-4 8.97E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.17E-3 3.17E-3 3.17E-3 6.33E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 9.70E-2 9.82E-2 0.10 0.10 0.10 0.10 2.06E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.50E-3 3.00E-3 1.88E-3 1.94E-3 1.96E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 7.25E-3 8.00E-3 7.95E-3 7.99E-3 8.00E-3 8.00E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.13 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.14 0.14 0.15 0.15 0.15 0.15 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s + + + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.540000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F T 0.000000 0.000000 + 37 F F T T F 0.000000 1.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 T T F F F 1.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -28293,12 +49342,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -28310,7 +49361,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -28325,7 +49376,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -28334,18 +49385,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.54000000 Hartree-Fock Exchange - 1.00000000 M06-2X (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -28354,166 +49399,411 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 11.0 + Time prior to 1st pass: 11.0 - Time after variat. SCF: 54.6 - Time prior to 1st pass: 54.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9070860664 -1.29D+02 5.24D-03 1.76D-02 54.8 - d= 0,ls=0.0,diis 2 -128.9075152461 -4.29D-04 1.98D-03 3.71D-03 54.9 - d= 0,ls=0.0,diis 3 -128.9077563873 -2.41D-04 4.98D-04 4.19D-04 55.0 - d= 0,ls=0.0,diis 4 -128.9077839703 -2.76D-05 1.79D-05 2.69D-07 55.2 - d= 0,ls=0.0,diis 5 -128.9077839871 -1.68D-08 1.74D-07 5.94D-11 55.3 + d= 0,ls=0.0,diis 1 -128.9070860660 -1.29D+02 2.62D-03 4.41D-03 11.0 + 2.62D-03 4.41D-03 + d= 0,ls=0.0,diis 2 -128.9075152457 -4.29D-04 9.92D-04 9.27D-04 11.0 + 9.92D-04 9.27D-04 + d= 0,ls=0.0,diis 3 -128.9077563872 -2.41D-04 2.49D-04 1.05D-04 11.0 + 2.49D-04 1.05D-04 + d= 0,ls=0.0,diis 4 -128.9077839702 -2.76D-05 8.93D-06 6.72D-08 11.1 + 8.93D-06 6.72D-08 + d= 0,ls=0.0,diis 5 -128.9077839870 -1.68D-08 8.70D-08 1.48D-11 11.1 + 8.70D-08 1.48D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.907783987147 - One electron energy = -182.384693231784 - Coulomb energy = 65.918373409024 - Exchange-Corr. energy = -12.441464164387 + Total DFT energy = -128.907783986995 + One electron energy = -182.384693231699 + Coulomb energy = 65.918373409117 + Exchange-Corr. energy = -12.441464164413 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999379739 - Total iterative time = 0.6s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.158284D+01 - MO Center= -4.2D-18, 1.1D-17, 9.9D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.158284D+01 + MO Center= 1.4D-18, 4.1D-18, 1.5D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000005 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.623401D+00 - MO Center= 2.7D-18, -6.8D-17, -2.5D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.623401D+00 + MO Center= 9.2D-17, -3.9D-17, 3.9D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.565679 1 Ne s 3 0.520138 1 Ne s 1 -0.257712 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-6.874502D-01 - MO Center= -4.5D-17, 8.6D-17, -2.0D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-6.874502D-01 + MO Center= -9.5D-18, 2.6D-17, 1.6D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.714954 1 Ne py 4 -0.347867 1 Ne px - 8 0.293837 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-6.874502D-01 - MO Center= 1.2D-17, 1.7D-17, 8.5D-18, r^2= 3.5D-01 + 5 -0.563503 1 Ne py 4 0.557945 1 Ne px + 8 -0.231593 1 Ne py 7 0.229308 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-6.874502D-01 + MO Center= 3.8D-18, 1.7D-17, -8.9D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.729869 1 Ne pz 9 0.299967 1 Ne pz - 4 0.238272 1 Ne px 5 0.239411 1 Ne py - - Vector 5 Occ=2.000000D+00 E=-6.874502D-01 - MO Center= -1.5D-17, -5.5D-18, 1.1D-18, r^2= 3.5D-01 + 6 0.783093 1 Ne pz 9 0.321841 1 Ne pz + 5 -0.183182 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-6.874502D-01 + MO Center= -2.1D-17, -2.0D-17, -4.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.684847 1 Ne px 6 -0.315375 1 Ne pz - 7 0.281463 1 Ne px 5 0.279864 1 Ne py - + 4 0.579213 1 Ne px 5 0.543791 1 Ne py + 7 0.238049 1 Ne px 8 0.223491 1 Ne py + Vector 6 Occ=0.000000D+00 E= 9.048099D-01 - MO Center= -1.1D-17, 4.8D-16, 1.8D-17, r^2= 1.1D+00 + MO Center= -1.4D-17, 6.6D-17, 1.8D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.073193 1 Ne py 5 -0.785391 1 Ne py - + 7 0.950293 1 Ne px 4 -0.695450 1 Ne px + 8 -0.501060 1 Ne py 5 0.366689 1 Ne py + Vector 7 Occ=0.000000D+00 E= 9.048099D-01 - MO Center= 1.8D-16, -5.9D-17, -8.6D-17, r^2= 1.1D+00 + MO Center= -1.5D-16, -2.9D-16, 3.1D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.035444 1 Ne px 4 -0.757765 1 Ne px - 9 -0.283741 1 Ne pz 6 0.207650 1 Ne pz - + 8 0.940856 1 Ne py 5 -0.688544 1 Ne py + 7 0.484315 1 Ne px 4 -0.354435 1 Ne px + 9 -0.194081 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 9.048099D-01 - MO Center= 2.2D-16, 2.9D-18, 7.3D-16, r^2= 1.1D+00 + MO Center= 1.0D-16, 1.3D-16, 5.6D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.036668 1 Ne pz 6 -0.758662 1 Ne pz - 7 0.286093 1 Ne px 4 -0.209370 1 Ne px - + 9 1.056623 1 Ne pz 6 -0.773265 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.169607D+00 - MO Center= -2.7D-16, -4.6D-16, -8.0D-16, r^2= 9.3D-01 + MO Center= 1.1D-16, 2.4D-16, -8.4D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.648557 1 Ne s 2 -1.474937 1 Ne s 10 -0.560880 1 Ne dxx 13 -0.560880 1 Ne dyy 15 -0.560880 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.756373D+00 - MO Center= -1.1D-16, 8.5D-17, -8.9D-17, r^2= 4.1D-01 + MO Center= -3.1D-16, -2.0D-16, 2.5D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.280739 1 Ne dxy 14 0.937620 1 Ne dyz - 13 -0.393482 1 Ne dyy 15 0.257298 1 Ne dzz - + 12 1.179056 1 Ne dxz 11 -0.993636 1 Ne dxy + 10 -0.389420 1 Ne dxx 13 0.342663 1 Ne dyy + 14 0.282861 1 Ne dyz + Vector 11 Occ=0.000000D+00 E= 2.756373D+00 - MO Center= -5.7D-18, 8.6D-17, 1.7D-16, r^2= 4.1D-01 + MO Center= -3.6D-17, -4.9D-17, -1.4D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.418812 1 Ne dxz 14 -0.802218 1 Ne dyz - 11 0.501240 1 Ne dxy 15 0.172007 1 Ne dzz - + 14 1.592186 1 Ne dyz 13 -0.370270 1 Ne dyy + 10 0.218799 1 Ne dxx 11 0.185145 1 Ne dxy + 15 0.151471 1 Ne dzz + Vector 12 Occ=0.000000D+00 E= 2.756373D+00 - MO Center= -6.8D-17, 2.9D-17, 4.9D-17, r^2= 4.1D-01 + MO Center= -4.4D-18, -1.2D-16, -1.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.920155 1 Ne dxx 15 -0.654183 1 Ne dzz - 12 0.422165 1 Ne dxz 13 -0.265972 1 Ne dyy - 11 -0.264625 1 Ne dxy 14 0.246955 1 Ne dyz - + 11 0.764671 1 Ne dxy 13 0.768009 1 Ne dyy + 10 -0.650387 1 Ne dxx 14 0.495518 1 Ne dyz + 12 -0.341156 1 Ne dxz + Vector 13 Occ=0.000000D+00 E= 2.756373D+00 - MO Center= -4.4D-17, -1.2D-16, 8.4D-17, r^2= 4.1D-01 + MO Center= 4.1D-17, -1.6D-17, 4.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.868825 1 Ne dyy 15 -0.655983 1 Ne dzz - 11 0.638059 1 Ne dxy 14 0.288406 1 Ne dyz - 12 0.220811 1 Ne dxz 10 -0.212842 1 Ne dxx - + 15 0.980095 1 Ne dzz 10 -0.605675 1 Ne dxx + 13 -0.374420 1 Ne dyy 14 -0.193187 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.756373D+00 - MO Center= 7.4D-17, 1.6D-16, 3.3D-17, r^2= 4.1D-01 + MO Center= 8.1D-17, -6.3D-18, 1.7D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.154621 1 Ne dyz 12 0.870959 1 Ne dxz - 11 -0.794557 1 Ne dxy 10 -0.293674 1 Ne dxx - 15 0.214341 1 Ne dzz - + 12 1.207645 1 Ne dxz 11 1.177474 1 Ne dxy + 14 -0.319490 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 4.899107D+00 - MO Center= -4.5D-18, -1.2D-18, -1.9D-18, r^2= 5.5D-01 + MO Center= 7.8D-21, 5.4D-19, -1.1D-17, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.624925 1 Ne s 10 -1.410664 1 Ne dxx 13 -1.410664 1 Ne dyy 15 -1.410664 1 Ne dzz 1 -0.438958 1 Ne s 2 0.409114 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.158284D+01 + MO Center= 2.4D-18, -3.3D-18, -2.1D-18, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000005 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.623401D+00 + MO Center= -6.5D-18, 8.8D-17, 6.0D-19, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.565679 1 Ne s 3 0.520138 1 Ne s + 1 -0.257712 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-6.874502D-01 + MO Center= -7.0D-18, -2.5D-17, 4.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.783580 1 Ne px 7 0.322042 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-6.874502D-01 + MO Center= -8.2D-18, 3.5D-17, -1.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.603389 1 Ne py 6 0.501093 1 Ne pz + 8 0.247985 1 Ne py 9 0.205943 1 Ne pz + 4 0.177844 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-6.874502D-01 + MO Center= -9.8D-18, -1.7D-17, 4.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.613151 1 Ne pz 5 -0.519300 1 Ne py + 9 0.251997 1 Ne pz 8 -0.213426 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 9.048099D-01 + MO Center= -1.6D-17, 9.6D-17, 2.1D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.046500 1 Ne py 5 -0.765857 1 Ne py + 9 0.244928 1 Ne pz 6 -0.179245 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 9.048099D-01 + MO Center= -7.7D-17, 1.9D-17, -2.2D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.046968 1 Ne pz 6 -0.766199 1 Ne pz + 8 -0.246222 1 Ne py 5 0.180192 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 9.048099D-01 + MO Center= 2.6D-16, -2.7D-17, 1.7D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.074467 1 Ne px 4 -0.786324 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.169607D+00 + MO Center= -2.3D-16, -9.1D-17, 2.4D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.648557 1 Ne s 2 -1.474937 1 Ne s + 10 -0.560880 1 Ne dxx 13 -0.560880 1 Ne dyy + 15 -0.560880 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.756373D+00 + MO Center= -2.0D-16, 5.6D-18, -5.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.249781 1 Ne dxy 12 -1.015007 1 Ne dxz + 14 0.367957 1 Ne dyz 10 -0.301339 1 Ne dxx + 13 0.150845 1 Ne dyy 15 0.150494 1 Ne dzz + + Vector 11 Occ=0.000000D+00 E= 2.756373D+00 + MO Center= -4.4D-17, 5.9D-17, 1.2D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.057279 1 Ne dxz 14 1.058019 1 Ne dyz + 10 -0.490484 1 Ne dxx 15 0.276935 1 Ne dzz + 13 0.213549 1 Ne dyy 11 0.192399 1 Ne dxy + + Vector 12 Occ=0.000000D+00 E= 2.756373D+00 + MO Center= 7.0D-17, -8.1D-17, -3.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.116536 1 Ne dxy 12 0.895674 1 Ne dxz + 14 -0.853461 1 Ne dyz 13 -0.263981 1 Ne dyy + 10 0.190434 1 Ne dxx + + Vector 13 Occ=0.000000D+00 E= 2.756373D+00 + MO Center= 7.8D-18, 2.0D-17, 7.6D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.825173 1 Ne dyz 15 -0.750663 1 Ne dzz + 10 0.713216 1 Ne dxx 11 0.389109 1 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.756373D+00 + MO Center= 2.8D-17, -5.7D-17, 5.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.927661 1 Ne dyy 14 -0.579567 1 Ne dyz + 15 -0.575981 1 Ne dzz 10 -0.351680 1 Ne dxx + 12 0.170755 1 Ne dxz + + Vector 15 Occ=0.000000D+00 E= 4.899107D+00 + MO Center= -1.1D-17, 2.2D-18, 6.2D-18, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.624925 1 Ne s 10 -1.410664 1 Ne dxx + 13 -1.410664 1 Ne dyy 15 -1.410664 1 Ne dzz + 1 -0.438958 1 Ne s 2 0.409114 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.7s wall: 0.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 8 6 7 9 10 + overlap 1.000 1.000 0.805 0.890 0.763 0.863 0.790 0.922 1.000 0.661 + alpha 11 12 13 14 15 + beta 14 10 13 12 15 + overlap 0.636 0.691 0.837 0.926 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.11E-4 2.13E-4 2.14E-4 4.28E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.80E-2 1.90E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 9.60E-2 9.67E-2 9.70E-2 9.88E-2 9.88E-2 9.88E-2 1.98E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 2.20E-2 2.47E-2 2.60E-2 2.18E-2 2.26E-2 2.33E-2 4.67E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.40E-2 1.75E-2 2.00E-2 1.47E-2 1.50E-2 1.58E-2 3.15E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 2.00E-3 6.25E-3 9.00E-3 6.10E-3 6.20E-3 6.30E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 30 42 50 2.50E-2 3.05E-2 3.50E-2 3.29E-2 3.38E-2 3.52E-2 7.04E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 5.19E-4 5.20E-4 5.23E-4 4.76E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.77E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.85E-4 8.86E-4 8.87E-4 8.87E-5 0.0 0.0 0.0 +dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 3.15E-3 3.15E-3 3.15E-3 6.31E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 9.70E-2 9.77E-2 9.80E-2 9.94E-2 9.94E-2 9.94E-2 1.99E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 1.87E-3 1.94E-3 1.97E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 6.00E-3 8.00E-3 7.91E-3 7.95E-3 7.96E-3 7.96E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.13 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F T 0.000000 0.000000 + 35 F F T T F 0.000000 1.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 T T F F F 1.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -28531,12 +49821,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-HF Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + M06-HF Exchange Functional 1.000 + M06-HF Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -28548,7 +49840,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -28563,7 +49855,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -28572,18 +49864,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-HF (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -28592,170 +49878,415 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 11.1 + Time prior to 1st pass: 11.1 - Time after variat. SCF: 55.3 - Time prior to 1st pass: 55.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9211554740 -1.29D+02 8.54D-03 5.19D-02 55.5 - d= 0,ls=0.0,diis 2 -128.9241845185 -3.03D-03 2.54D-03 3.40D-03 55.6 - d= 0,ls=0.0,diis 3 -128.9244554175 -2.71D-04 8.50D-04 1.08D-03 55.7 - d= 0,ls=0.0,diis 4 -128.9245185554 -6.31D-05 3.95D-05 4.54D-07 55.9 - d= 0,ls=0.0,diis 5 -128.9245186071 -5.17D-08 2.53D-07 1.52D-10 56.0 + d= 0,ls=0.0,diis 1 -128.9211554736 -1.29D+02 4.27D-03 1.30D-02 11.1 + 4.27D-03 1.30D-02 + d= 0,ls=0.0,diis 2 -128.9241845180 -3.03D-03 1.27D-03 8.50D-04 11.1 + 1.27D-03 8.50D-04 + d= 0,ls=0.0,diis 3 -128.9244554174 -2.71D-04 4.25D-04 2.70D-04 11.2 + 4.25D-04 2.70D-04 + d= 0,ls=0.0,diis 4 -128.9245185553 -6.31D-05 1.98D-05 1.13D-07 11.2 + 1.98D-05 1.13D-07 + d= 0,ls=0.0,diis 5 -128.9245186070 -5.17D-08 1.26D-07 3.79D-11 11.2 + 1.26D-07 3.79D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.924518607089 - One electron energy = -182.370472478501 - Coulomb energy = 65.900492618571 - Exchange-Corr. energy = -12.454538747158 + Total DFT energy = -128.924518606972 + One electron energy = -182.370472478436 + Coulomb energy = 65.900492618686 + Exchange-Corr. energy = -12.454538747222 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999397415 - Total iterative time = 0.7s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.230548D+01 - MO Center= 1.8D-18, -4.6D-18, -2.6D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.230548D+01 + MO Center= 3.4D-18, 6.7D-18, 1.4D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999921 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.759543D+00 - MO Center= -4.6D-17, 3.5D-17, 4.7D-17, r^2= 2.8D-01 + + Vector 2 Occ=1.000000D+00 E=-1.759543D+00 + MO Center= -8.1D-17, 1.1D-17, -3.5D-17, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.550622 1 Ne s 2 0.540158 1 Ne s 1 -0.255501 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-8.367989D-01 - MO Center= 7.6D-17, 3.6D-17, -3.3D-18, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-8.367989D-01 + MO Center= -4.0D-17, 4.3D-18, 7.5D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.792825 1 Ne px 7 0.319721 1 Ne px - 6 -0.154060 1 Ne pz - - Vector 4 Occ=2.000000D+00 E=-8.367989D-01 - MO Center= -3.7D-18, -4.3D-17, -9.1D-17, r^2= 3.5D-01 + 6 0.782503 1 Ne pz 9 0.315558 1 Ne pz + 5 -0.180855 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-8.367989D-01 + MO Center= 1.6D-16, -3.3D-17, -6.4D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.695228 1 Ne pz 5 0.390345 1 Ne py - 9 0.280363 1 Ne pz 8 0.157414 1 Ne py - - Vector 5 Occ=2.000000D+00 E=-8.367989D-01 - MO Center= 1.6D-17, -1.3D-18, -9.3D-18, r^2= 3.5D-01 + 4 0.758416 1 Ne px 7 0.305845 1 Ne px + 5 -0.240611 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-8.367989D-01 + MO Center= -1.7D-17, 3.2D-17, -1.8D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.707062 1 Ne py 6 -0.381269 1 Ne pz - 8 0.285135 1 Ne py 9 -0.153753 1 Ne pz - + 5 0.749560 1 Ne py 8 0.302273 1 Ne py + 4 0.264242 1 Ne px + Vector 6 Occ=0.000000D+00 E= 9.776826D-01 - MO Center= -4.3D-16, -1.1D-16, 2.1D-16, r^2= 1.1D+00 + MO Center= -2.9D-16, -1.2D-16, 1.9D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.920824 1 Ne px 4 -0.669900 1 Ne px - 9 -0.553685 1 Ne pz 6 0.402806 1 Ne pz - + 7 0.811210 1 Ne px 9 -0.658799 1 Ne pz + 4 -0.590155 1 Ne px 6 0.479276 1 Ne pz + 8 0.261744 1 Ne py 5 -0.190418 1 Ne py + Vector 7 Occ=0.000000D+00 E= 9.776826D-01 - MO Center= 2.0D-16, 6.3D-16, 3.3D-16, r^2= 1.1D+00 + MO Center= -3.4D-17, -8.8D-17, -4.2D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.930640 1 Ne py 5 -0.677041 1 Ne py - 9 0.496313 1 Ne pz 6 -0.361068 1 Ne pz - 7 0.219475 1 Ne px 4 -0.159668 1 Ne px - + 8 0.924788 1 Ne py 5 -0.672783 1 Ne py + 9 0.535471 1 Ne pz 6 -0.389555 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 9.776826D-01 - MO Center= 2.9D-16, -2.9D-16, 4.1D-16, r^2= 1.1D+00 + MO Center= -2.7D-16, 2.1D-16, -3.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.779547 1 Ne pz 6 -0.567121 1 Ne pz - 8 -0.537022 1 Ne py 7 0.514296 1 Ne px - 5 0.390684 1 Ne py 4 -0.374151 1 Ne px - + 7 0.695629 1 Ne px 9 0.663205 1 Ne pz + 4 -0.506070 1 Ne px 8 -0.486668 1 Ne py + 6 -0.482482 1 Ne pz 5 0.354051 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.295206D+00 - MO Center= 1.4D-16, -2.4D-16, -1.1D-15, r^2= 9.2D-01 + MO Center= 5.8D-16, -6.1D-17, 1.8D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.637914 1 Ne s 2 -1.484111 1 Ne s 10 -0.559818 1 Ne dxx 13 -0.559818 1 Ne dyy 15 -0.559818 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.811227D+00 - MO Center= 9.4D-17, 4.7D-17, 1.1D-16, r^2= 4.1D-01 + MO Center= 2.2D-16, 5.7D-18, -6.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.951539 1 Ne dyz 12 -0.771702 1 Ne dxz - 10 -0.638078 1 Ne dxx 13 0.540447 1 Ne dyy - 11 0.285540 1 Ne dxy - + 14 1.138601 1 Ne dyz 10 -0.716220 1 Ne dxx + 12 0.378193 1 Ne dxz 13 0.358959 1 Ne dyy + 15 0.357262 1 Ne dzz + Vector 11 Occ=0.000000D+00 E= 2.811227D+00 - MO Center= 1.5D-16, 4.5D-17, -5.5D-17, r^2= 4.1D-01 + MO Center= -3.0D-17, -1.1D-16, 1.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.411751 1 Ne dxy 12 -0.678600 1 Ne dxz - 10 0.416263 1 Ne dxx 13 -0.282449 1 Ne dyy - + 14 1.265646 1 Ne dyz 10 0.671963 1 Ne dxx + 13 -0.434971 1 Ne dyy 15 -0.236991 1 Ne dzz + Vector 12 Occ=0.000000D+00 E= 2.811227D+00 - MO Center= -1.0D-16, -2.2D-17, 3.4D-18, r^2= 4.1D-01 + MO Center= -1.3D-16, -3.7D-17, -4.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.070398 1 Ne dxz 14 0.979745 1 Ne dyz - 11 0.521358 1 Ne dxy 15 0.416400 1 Ne dzz - 13 -0.368174 1 Ne dyy - + 11 1.350731 1 Ne dxy 12 -0.824570 1 Ne dxz + 13 0.373207 1 Ne dyy 15 -0.261042 1 Ne dzz + 14 0.235791 1 Ne dyz + Vector 13 Occ=0.000000D+00 E= 2.811227D+00 - MO Center= -1.4D-16, 8.8D-17, -2.4D-19, r^2= 4.1D-01 + MO Center= -1.1D-16, 8.9D-17, 1.3D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.052286 1 Ne dyz 10 0.645632 1 Ne dxx - 15 -0.581973 1 Ne dzz 11 -0.571013 1 Ne dxy - 12 -0.217870 1 Ne dxz - + 12 1.450587 1 Ne dxz 11 0.909911 1 Ne dxy + 14 -0.202793 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.811227D+00 - MO Center= -1.1D-16, 4.7D-17, 2.5D-16, r^2= 4.1D-01 + MO Center= -3.0D-17, 6.4D-17, 1.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.866463 1 Ne dxz 13 0.698953 1 Ne dyy - 15 -0.678588 1 Ne dzz 11 0.572326 1 Ne dxy - 14 -0.151071 1 Ne dyz - + 15 0.861446 1 Ne dzz 13 -0.736611 1 Ne dyy + 11 0.567940 1 Ne dxy 12 -0.268148 1 Ne dxz + Vector 15 Occ=0.000000D+00 E= 4.837324D+00 - MO Center= -3.4D-18, -1.1D-17, -1.8D-17, r^2= 5.5D-01 + MO Center= -9.4D-18, 9.3D-18, -6.8D-18, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.629425 1 Ne s 10 -1.411094 1 Ne dxx 13 -1.411094 1 Ne dyy 15 -1.411094 1 Ne dzz 1 -0.440409 1 Ne s 2 0.410431 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.230548D+01 + MO Center= -2.9D-18, 3.4D-18, 1.0D-18, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999921 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.759543D+00 + MO Center= 1.6D-18, -8.5D-17, -5.0D-17, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.550622 1 Ne s 2 0.540158 1 Ne s + 1 -0.255501 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-8.367989D-01 + MO Center= -8.9D-18, 1.8D-17, 3.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.743488 1 Ne pz 5 -0.309295 1 Ne py + 9 0.299825 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-8.367989D-01 + MO Center= -4.7D-17, -3.8D-17, 2.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.668546 1 Ne px 5 -0.435897 1 Ne py + 7 0.269603 1 Ne px 8 -0.175783 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-8.367989D-01 + MO Center= 8.7D-17, 8.5D-17, 7.1D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.605619 1 Ne py 4 0.448870 1 Ne px + 6 0.290146 1 Ne pz 8 0.244226 1 Ne py + 7 0.181015 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 9.776826D-01 + MO Center= -2.4D-16, -7.9D-18, -2.6D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.786107 1 Ne px 9 0.726899 1 Ne pz + 4 -0.571893 1 Ne px 6 -0.528819 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 9.776826D-01 + MO Center= 1.1D-16, 3.1D-17, -1.2D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.720597 1 Ne px 9 -0.722626 1 Ne pz + 4 -0.524234 1 Ne px 6 0.525711 1 Ne pz + 8 0.345165 1 Ne py 5 -0.251108 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 9.776826D-01 + MO Center= 8.0D-18, -1.5D-16, -5.3D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.013513 1 Ne py 5 -0.737330 1 Ne py + 9 0.331688 1 Ne pz 6 -0.241303 1 Ne pz + 7 -0.152849 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.295206D+00 + MO Center= 1.5D-16, 2.0D-17, 4.9D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.637914 1 Ne s 2 -1.484111 1 Ne s + 10 -0.559818 1 Ne dxx 13 -0.559818 1 Ne dyy + 15 -0.559818 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.811227D+00 + MO Center= -2.3D-16, 1.5D-17, -8.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.390849 1 Ne dxz 11 -0.852083 1 Ne dxy + 14 0.566058 1 Ne dyz + + Vector 11 Occ=0.000000D+00 E= 2.811227D+00 + MO Center= 2.1D-16, -2.9D-17, 4.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.387886 1 Ne dxy 12 0.629015 1 Ne dxz + 10 0.426610 1 Ne dxx 14 0.363479 1 Ne dyz + 15 -0.214520 1 Ne dzz 13 -0.212090 1 Ne dyy + + Vector 12 Occ=0.000000D+00 E= 2.811227D+00 + MO Center= -6.5D-17, 8.3D-17, 2.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.895770 1 Ne dxx 11 -0.569217 1 Ne dxy + 15 -0.482443 1 Ne dzz 13 -0.413327 1 Ne dyy + 14 -0.377093 1 Ne dyz 12 -0.349003 1 Ne dxz + + Vector 13 Occ=0.000000D+00 E= 2.811227D+00 + MO Center= 1.9D-17, -1.7D-17, -5.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.493297 1 Ne dyz 12 -0.719005 1 Ne dxz + 13 -0.272737 1 Ne dyy 15 0.177287 1 Ne dzz + 11 -0.152450 1 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.811227D+00 + MO Center= -3.9D-18, 6.0D-17, -1.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.841440 1 Ne dyy 15 -0.829690 1 Ne dzz + 14 0.418719 1 Ne dyz 12 -0.176378 1 Ne dxz + + Vector 15 Occ=0.000000D+00 E= 4.837324D+00 + MO Center= 2.6D-18, -1.0D-17, 1.5D-17, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.629425 1 Ne s 10 -1.411094 1 Ne dxx + 13 -1.411094 1 Ne dyy 15 -1.411094 1 Ne dzz + 1 -0.440409 1 Ne s 2 0.410431 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.7s wall: 0.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 8 6 9 12 + overlap 1.000 1.000 0.969 0.964 0.942 0.992 0.943 0.937 1.000 0.801 + alpha 11 12 13 14 15 + beta 13 10 11 14 15 + overlap 0.713 0.731 0.737 0.887 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.11E-4 2.14E-4 2.16E-4 4.32E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.77E-2 1.90E-2 1.89E-2 1.89E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 9.70E-2 9.77E-2 9.80E-2 0.10 0.10 0.10 2.04E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 1.90E-2 2.05E-2 2.20E-2 2.17E-2 2.24E-2 2.33E-2 4.65E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.20E-2 1.37E-2 1.50E-2 1.47E-2 1.49E-2 1.55E-2 3.10E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 5.00E-3 5.75E-3 7.00E-3 6.00E-3 6.18E-3 6.38E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 30 42 50 3.80E-2 4.02E-2 4.20E-2 3.62E-2 3.72E-2 3.87E-2 7.74E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.13E-4 5.14E-4 5.15E-4 4.68E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.46E-5 3.61E-5 3.77E-5 7.53E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.90E-4 8.92E-4 8.94E-4 8.94E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 3.16E-3 3.16E-3 3.16E-3 6.32E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 9.90E-2 0.10 0.10 0.10 0.10 0.10 2.05E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 1.87E-3 1.93E-3 1.95E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 7.25E-3 9.00E-3 8.06E-3 8.10E-3 8.11E-3 8.11E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.13 0.13 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.14 0.14 0.15 0.15 0.15 0.15 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.522300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 T T T T T 1.000000 1.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -28773,12 +50304,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M08-HX Method XC Functional + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + M08-HX Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -28790,7 +50323,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -28805,7 +50338,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -28814,18 +50347,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.52230000 Hartree-Fock Exchange - 1.00000000 M08-HX (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -28834,167 +50361,411 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 11.2 + Time prior to 1st pass: 11.2 - Time after variat. SCF: 56.0 - Time prior to 1st pass: 56.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9054813386 -1.29D+02 7.66D-03 6.49D-02 56.2 - d= 0,ls=0.0,diis 2 -128.9069506129 -1.47D-03 2.59D-03 4.12D-03 56.3 - d= 0,ls=0.0,diis 3 -128.9071523794 -2.02D-04 9.70D-04 1.69D-03 56.4 - d= 0,ls=0.0,diis 4 -128.9072632305 -1.11D-04 4.07D-05 8.27D-07 56.5 - d= 0,ls=0.0,diis 5 -128.9072632898 -5.93D-08 3.88D-07 2.84D-10 56.6 + d= 0,ls=0.0,diis 1 -128.9054813373 -1.29D+02 3.83D-03 1.62D-02 11.3 + 3.83D-03 1.62D-02 + d= 0,ls=0.0,diis 2 -128.9069506117 -1.47D-03 1.30D-03 1.03D-03 11.3 + 1.30D-03 1.03D-03 + d= 0,ls=0.0,diis 3 -128.9071523792 -2.02D-04 4.85D-04 4.21D-04 11.3 + 4.85D-04 4.21D-04 + d= 0,ls=0.0,diis 4 -128.9072632303 -1.11D-04 2.04D-05 2.07D-07 11.3 + 2.04D-05 2.07D-07 + d= 0,ls=0.0,diis 5 -128.9072632896 -5.93D-08 1.94D-07 7.10D-11 11.3 + 1.94D-07 7.10D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.907263289752 - One electron energy = -182.370103324164 - Coulomb energy = 65.898436605584 - Exchange-Corr. energy = -12.435596571172 + Total DFT energy = -128.907263289598 + One electron energy = -182.370103323466 + Coulomb energy = 65.898436604974 + Exchange-Corr. energy = -12.435596571106 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999386251 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.156453D+01 - MO Center= 4.6D-18, -9.1D-18, 4.5D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.156453D+01 + MO Center= -4.9D-19, 2.1D-18, 7.7D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999296 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.600103D+00 - MO Center= -3.0D-17, 6.7D-17, -5.2D-17, r^2= 2.8D-01 + + Vector 2 Occ=1.000000D+00 E=-1.600103D+00 + MO Center= 3.6D-17, -9.7D-18, 1.2D-17, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.554567 1 Ne s 3 0.537867 1 Ne s 1 -0.258347 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-6.830345D-01 - MO Center= 2.6D-17, -3.0D-17, 5.6D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-6.830345D-01 + MO Center= -7.9D-18, -2.2D-17, 2.6D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.682440 1 Ne pz 4 0.317504 1 Ne px - 5 -0.286962 1 Ne py 9 0.278527 1 Ne pz - - Vector 4 Occ=2.000000D+00 E=-6.830345D-01 - MO Center= -7.9D-17, -8.7D-17, 1.2D-17, r^2= 3.5D-01 + 5 0.661990 1 Ne py 4 0.381923 1 Ne px + 8 0.270181 1 Ne py 6 0.254527 1 Ne pz + 7 0.155876 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-6.830345D-01 + MO Center= -9.8D-18, 4.8D-17, -3.3D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.691574 1 Ne px 5 0.379955 1 Ne py - 7 0.282255 1 Ne px 6 -0.161985 1 Ne pz - 8 0.155073 1 Ne py - - Vector 5 Occ=2.000000D+00 E=-6.830345D-01 - MO Center= -4.9D-17, 8.9D-18, 1.4D-18, r^2= 3.5D-01 + 4 0.617102 1 Ne px 6 -0.489843 1 Ne pz + 7 0.251860 1 Ne px 9 -0.199922 1 Ne pz + 5 -0.167687 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-6.830345D-01 + MO Center= -2.4D-17, -1.4D-17, -3.9D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.649744 1 Ne py 6 0.396127 1 Ne pz - 4 -0.264190 1 Ne px 8 0.265183 1 Ne py - 9 0.161673 1 Ne pz - + 6 0.586643 1 Ne pz 5 -0.427236 1 Ne py + 4 0.349571 1 Ne px 9 0.239429 1 Ne pz + 8 -0.174369 1 Ne py + Vector 6 Occ=0.000000D+00 E= 9.029358D-01 - MO Center= -1.5D-16, -5.7D-17, 1.8D-17, r^2= 1.1D+00 + MO Center= 2.5D-17, -3.8D-17, -7.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.029223 1 Ne px 4 -0.751570 1 Ne px - 8 0.244959 1 Ne py 9 -0.198241 1 Ne pz - 5 -0.178877 1 Ne py - + 7 0.763016 1 Ne px 8 -0.755562 1 Ne py + 4 -0.557178 1 Ne px 5 0.551735 1 Ne py + Vector 7 Occ=0.000000D+00 E= 9.029358D-01 - MO Center= -1.3D-17, 2.1D-16, -2.2D-17, r^2= 1.1D+00 + MO Center= -2.7D-16, -2.8D-16, 4.2D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.040197 1 Ne py 5 -0.759584 1 Ne py - 7 -0.263732 1 Ne px 4 0.192586 1 Ne px - + 8 0.766442 1 Ne py 7 0.754154 1 Ne px + 5 -0.559680 1 Ne py 4 -0.550706 1 Ne px + Vector 8 Occ=0.000000D+00 E= 9.029358D-01 - MO Center= 3.6D-17, -1.9D-17, -6.4D-17, r^2= 1.1D+00 + MO Center= -8.8D-18, 2.9D-17, -2.2D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.054640 1 Ne pz 6 -0.770130 1 Ne pz - 7 0.172481 1 Ne px - + 9 1.072681 1 Ne pz 6 -0.783305 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.193436D+00 - MO Center= 1.3D-16, -1.7D-16, 7.6D-18, r^2= 9.2D-01 + MO Center= 1.2D-16, 3.6D-16, 1.4D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.633107 1 Ne s 2 -1.480831 1 Ne s 10 -0.554695 1 Ne dxx 13 -0.554695 1 Ne dyy 15 -0.554695 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.762666D+00 - MO Center= -3.9D-17, -5.0D-17, 2.8D-16, r^2= 4.1D-01 + MO Center= 1.7D-17, 8.6D-17, 2.6D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.652777 1 Ne dxz 14 0.377116 1 Ne dyz - 11 -0.216823 1 Ne dxy - + 13 0.914870 1 Ne dyy 10 -0.754354 1 Ne dxx + 12 0.306466 1 Ne dxz 11 0.190781 1 Ne dxy + 15 -0.160517 1 Ne dzz + Vector 11 Occ=0.000000D+00 E= 2.762666D+00 - MO Center= -1.2D-16, 2.9D-17, 1.1D-17, r^2= 4.1D-01 + MO Center= 8.5D-17, 1.9D-18, 7.4D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.711411 1 Ne dxy 12 0.234628 1 Ne dxz - + 12 1.403351 1 Ne dxz 11 0.756491 1 Ne dxy + 14 0.550972 1 Ne dyz 13 -0.217790 1 Ne dyy + 15 0.164709 1 Ne dzz + Vector 12 Occ=0.000000D+00 E= 2.762666D+00 - MO Center= -5.2D-17, -1.3D-17, 3.6D-17, r^2= 4.1D-01 + MO Center= 1.4D-16, -2.1D-16, 2.5D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.496653 1 Ne dyz 10 0.420947 1 Ne dxx - 12 -0.421302 1 Ne dxz 15 -0.315487 1 Ne dzz - + 14 1.099223 1 Ne dyz 11 0.962959 1 Ne dxy + 12 -0.923119 1 Ne dxz + Vector 13 Occ=0.000000D+00 E= 2.762666D+00 - MO Center= 5.6D-17, 1.7D-17, 4.5D-18, r^2= 4.1D-01 + MO Center= -8.4D-18, 7.8D-17, 2.6D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.984353 1 Ne dyy 15 -0.525875 1 Ne dzz - 10 -0.458478 1 Ne dxx 14 0.229312 1 Ne dyz - 12 0.187668 1 Ne dxz - + 14 -1.217398 1 Ne dyz 11 1.199342 1 Ne dxy + 12 -0.218361 1 Ne dxz + Vector 14 Occ=0.000000D+00 E= 2.762666D+00 - MO Center= 4.0D-17, -9.5D-18, 3.2D-17, r^2= 4.1D-01 + MO Center= 5.0D-17, 1.6D-17, -6.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.788125 1 Ne dzz 10 0.768311 1 Ne dxx - 14 -0.747891 1 Ne dyz - + 15 0.970602 1 Ne dzz 10 -0.652126 1 Ne dxx + 13 -0.318475 1 Ne dyy 12 -0.191977 1 Ne dxz + 11 -0.160045 1 Ne dxy + Vector 15 Occ=0.000000D+00 E= 4.873343D+00 - MO Center= -1.5D-18, -8.7D-18, 7.6D-18, r^2= 5.5D-01 + MO Center= 3.8D-18, 7.4D-18, 7.9D-18, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.636873 1 Ne s 10 -1.413117 1 Ne dxx 13 -1.413117 1 Ne dyy 15 -1.413117 1 Ne dzz 1 -0.440164 1 Ne s 2 0.402970 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.156453D+01 + MO Center= -7.4D-18, 2.8D-18, -3.1D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999296 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.600103D+00 + MO Center= 1.8D-17, -3.7D-17, -7.3D-17, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.554567 1 Ne s 3 0.537867 1 Ne s + 1 -0.258347 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-6.830345D-01 + MO Center= -4.0D-17, 2.3D-17, -4.8D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.789900 1 Ne px 7 0.322385 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-6.830345D-01 + MO Center= -1.6D-17, 8.8D-17, 1.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.737145 1 Ne pz 9 0.300854 1 Ne pz + 5 0.283933 1 Ne py 4 0.157733 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-6.830345D-01 + MO Center= 2.4D-17, -4.7D-18, -4.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.752211 1 Ne py 8 0.307003 1 Ne py + 6 -0.288097 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 9.029358D-01 + MO Center= 1.3D-17, 8.5D-17, -2.8D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.990996 1 Ne py 5 -0.723656 1 Ne py + 7 0.307955 1 Ne px 9 -0.285823 1 Ne pz + 4 -0.224879 1 Ne px 6 0.208716 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 9.029358D-01 + MO Center= 6.7D-17, -5.2D-17, 7.1D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.031338 1 Ne px 4 -0.753115 1 Ne px + 8 -0.292844 1 Ne py 5 0.213843 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 9.029358D-01 + MO Center= -3.8D-17, -2.9D-16, -8.4D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.033306 1 Ne pz 6 -0.754552 1 Ne pz + 8 0.301287 1 Ne py 5 -0.220009 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.193436D+00 + MO Center= -9.6D-17, 9.3D-17, 9.8D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.633107 1 Ne s 2 -1.480831 1 Ne s + 10 -0.554695 1 Ne dxx 13 -0.554695 1 Ne dyy + 15 -0.554695 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.762666D+00 + MO Center= 6.7D-17, -7.0D-17, -1.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.614367 1 Ne dxy 12 0.604495 1 Ne dxz + + Vector 11 Occ=0.000000D+00 E= 2.762666D+00 + MO Center= -2.4D-17, 1.6D-17, -7.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.486905 1 Ne dxz 11 -0.579621 1 Ne dxy + 14 0.362352 1 Ne dyz 15 0.319333 1 Ne dzz + 13 -0.222783 1 Ne dyy + + Vector 12 Occ=0.000000D+00 E= 2.762666D+00 + MO Center= -1.2D-17, 1.5D-16, -7.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.650701 1 Ne dyz 12 -0.318766 1 Ne dxz + 10 0.226408 1 Ne dxx 15 -0.182149 1 Ne dzz + + Vector 13 Occ=0.000000D+00 E= 2.762666D+00 + MO Center= 3.8D-17, 1.9D-17, 7.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.916532 1 Ne dxx 15 -0.678757 1 Ne dzz + 14 -0.351369 1 Ne dyz 12 0.342640 1 Ne dxz + 13 -0.237776 1 Ne dyy 11 -0.211140 1 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.762666D+00 + MO Center= 9.9D-20, 2.4D-17, -7.7D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.943243 1 Ne dyy 15 -0.635362 1 Ne dzz + 12 0.452423 1 Ne dxz 10 -0.307880 1 Ne dxx + + Vector 15 Occ=0.000000D+00 E= 4.873343D+00 + MO Center= -4.8D-18, -8.9D-18, 6.1D-18, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.636873 1 Ne s 10 -1.413117 1 Ne dxx + 13 -1.413117 1 Ne dyy 15 -1.413117 1 Ne dzz + 1 -0.440164 1 Ne s 2 0.402970 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.6s wall: 0.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 7 6 8 9 14 + overlap 1.000 1.000 0.672 0.877 0.760 0.864 0.868 0.951 1.000 0.835 + alpha 11 12 13 14 15 + beta 10 12 12 13 15 + overlap 0.718 0.688 0.658 0.798 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.14E-4 2.15E-4 2.16E-4 4.33E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.77E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.70E-2 7.85E-2 8.00E-2 8.01E-2 8.01E-2 8.01E-2 1.60E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 2.40E-2 2.50E-2 2.70E-2 2.20E-2 2.25E-2 2.34E-2 4.67E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.20E-2 1.45E-2 1.60E-2 1.46E-2 1.50E-2 1.55E-2 3.11E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 6.00E-3 7.00E-3 9.00E-3 6.04E-3 6.19E-3 6.35E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.30E-2 1.42E-2 1.60E-2 1.56E-2 1.62E-2 1.69E-2 3.38E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.15E-4 5.26E-4 5.32E-4 4.84E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.84E-5 4.05E-5 8.11E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 5.00E-4 1.00E-3 8.93E-4 8.96E-4 8.97E-4 8.97E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 3.15E-3 3.15E-3 3.15E-3 6.31E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.70E-2 7.85E-2 8.00E-2 8.06E-2 8.06E-2 8.06E-2 1.61E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 5.00E-4 1.00E-3 1.86E-3 1.92E-3 1.95E-3 2.56E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.75E-3 8.00E-3 7.93E-3 7.97E-3 7.98E-3 7.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.76D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.567900 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 T T T T T 1.000000 1.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -29012,12 +50783,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M08-SO Method XC Functional + Hartree-Fock (Exact) Exchange 0.568 + M08-SO gradient correction 1.000 + M08-SO Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -29029,7 +50802,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -29044,7 +50817,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -29053,18 +50826,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.56790000 Hartree-Fock Exchange - 1.00000000 M08-SO (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -29073,166 +50840,415 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 11.4 + Time prior to 1st pass: 11.4 - Time after variat. SCF: 56.6 - Time prior to 1st pass: 56.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.8953445321 -1.29D+02 8.67D-03 1.15D-01 56.7 - d= 0,ls=0.0,diis 2 -128.8973127732 -1.97D-03 2.17D-03 2.37D-03 56.8 - d= 0,ls=0.0,diis 3 -128.8973929588 -8.02D-05 9.36D-04 1.51D-03 56.9 - d= 0,ls=0.0,diis 4 -128.8974939550 -1.01D-04 3.98D-05 5.49D-07 57.0 - d= 0,ls=0.0,diis 5 -128.8974940018 -4.68D-08 1.33D-06 4.00D-09 57.1 + d= 0,ls=0.0,diis 1 -128.8953445306 -1.29D+02 4.34D-03 2.86D-02 11.4 + 4.34D-03 2.86D-02 + d= 0,ls=0.0,diis 2 -128.8973127717 -1.97D-03 1.08D-03 5.93D-04 11.4 + 1.08D-03 5.93D-04 + d= 0,ls=0.0,diis 3 -128.8973929587 -8.02D-05 4.68D-04 3.78D-04 11.4 + 4.68D-04 3.78D-04 + d= 0,ls=0.0,diis 4 -128.8974939549 -1.01D-04 1.99D-05 1.37D-07 11.4 + 1.99D-05 1.37D-07 + d= 0,ls=0.0,diis 5 -128.8974940016 -4.68D-08 6.66D-07 1.00D-09 11.4 + 6.66D-07 1.00D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.897494001796 - One electron energy = -182.421915736693 - Coulomb energy = 65.956571931782 - Exchange-Corr. energy = -12.432150196885 + Total DFT energy = -128.897494001644 + One electron energy = -182.421915735476 + Coulomb energy = 65.956571930577 + Exchange-Corr. energy = -12.432150196745 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999391219 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.151740D+01 - MO Center= 5.7D-18, -1.1D-17, 8.6D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.151740D+01 + MO Center= 4.8D-18, -5.7D-18, 1.2D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.998732 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.590636D+00 - MO Center= 6.3D-17, 1.4D-16, -1.4D-17, r^2= 2.8D-01 + + Vector 2 Occ=1.000000D+00 E=-1.590636D+00 + MO Center= -6.6D-17, 7.7D-17, -1.7D-17, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.555033 1 Ne s 3 0.545180 1 Ne s 1 -0.260107 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-6.877209D-01 - MO Center= -6.8D-17, 8.1D-17, 2.3D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-6.877209D-01 + MO Center= 2.4D-17, -8.7D-17, -3.8D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.799635 1 Ne px 7 0.324628 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-6.877209D-01 - MO Center= -1.9D-17, 4.1D-17, -4.7D-17, r^2= 3.5D-01 + 5 0.684446 1 Ne py 6 0.313264 1 Ne pz + 4 -0.289587 1 Ne px 8 0.277865 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-6.877209D-01 + MO Center= 6.4D-18, -6.2D-18, 4.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.798564 1 Ne pz 9 0.324193 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-6.877209D-01 - MO Center= -9.1D-19, -1.6D-16, -6.1D-19, r^2= 3.5D-01 + 4 0.729164 1 Ne px 6 0.298808 1 Ne pz + 7 0.296019 1 Ne px 5 0.171746 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-6.877209D-01 + MO Center= 3.8D-18, -3.9D-17, 2.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.805035 1 Ne py 8 0.326820 1 Ne py - + 6 0.680472 1 Ne pz 5 -0.390511 1 Ne py + 9 0.276251 1 Ne pz 4 -0.186874 1 Ne px + 8 -0.158536 1 Ne py + Vector 6 Occ=0.000000D+00 E= 8.930767D-01 - MO Center= -6.5D-17, -6.1D-17, -2.3D-17, r^2= 1.1D+00 + MO Center= 3.3D-16, -1.6D-16, -1.7D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.056418 1 Ne px 4 -0.770148 1 Ne px - 9 -0.202271 1 Ne pz - + 7 0.955340 1 Ne px 4 -0.696459 1 Ne px + 8 -0.485554 1 Ne py 5 0.353978 1 Ne py + Vector 7 Occ=0.000000D+00 E= 8.930767D-01 - MO Center= 3.1D-17, 3.4D-17, 1.4D-17, r^2= 1.1D+00 + MO Center= -7.4D-17, -1.7D-16, -4.0D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.763814 1 Ne pz 8 0.750936 1 Ne py - 6 -0.556834 1 Ne pz 5 -0.547446 1 Ne py - + 8 0.958310 1 Ne py 5 -0.698625 1 Ne py + 7 0.490214 1 Ne px 4 -0.357375 1 Ne px + Vector 8 Occ=0.000000D+00 E= 8.930767D-01 - MO Center= -1.9D-17, 6.6D-17, -2.6D-17, r^2= 1.1D+00 + MO Center= -5.6D-17, 4.5D-17, -3.5D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.770083 1 Ne py 9 -0.731548 1 Ne pz - 5 -0.561404 1 Ne py 6 0.533311 1 Ne pz - 7 -0.176908 1 Ne px - + 9 1.071269 1 Ne pz 6 -0.780974 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.172449D+00 - MO Center= 6.5D-17, -7.7D-17, -9.3D-17, r^2= 9.2D-01 + MO Center= -2.0D-16, 2.5D-16, 5.3D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.635668 1 Ne s 2 -1.480599 1 Ne s 10 -0.556168 1 Ne dxx 13 -0.556168 1 Ne dyy 15 -0.556168 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.768067D+00 - MO Center= 4.6D-17, -5.3D-17, 3.1D-18, r^2= 4.1D-01 + MO Center= 1.4D-16, -1.0D-16, 9.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.961527 1 Ne dxy 14 0.762118 1 Ne dyz - 15 0.703933 1 Ne dzz 13 -0.356741 1 Ne dyy - 10 -0.347192 1 Ne dxx - + 14 1.196488 1 Ne dyz 12 -0.607167 1 Ne dxz + 11 0.524360 1 Ne dxy 13 0.485366 1 Ne dyy + 10 -0.476174 1 Ne dxx + Vector 11 Occ=0.000000D+00 E= 2.768067D+00 - MO Center= -4.4D-17, 7.3D-17, 6.1D-17, r^2= 4.1D-01 + MO Center= 3.8D-17, -8.1D-17, -1.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.127493 1 Ne dxy 10 0.590015 1 Ne dxx - 12 0.581933 1 Ne dxz 14 -0.583535 1 Ne dyz - 15 -0.331234 1 Ne dzz 13 -0.258781 1 Ne dyy - + 11 1.619747 1 Ne dxy 14 -0.580990 1 Ne dyz + 12 0.184941 1 Ne dxz + Vector 12 Occ=0.000000D+00 E= 2.768067D+00 - MO Center= 1.2D-17, -2.0D-16, 1.6D-16, r^2= 4.1D-01 + MO Center= 4.6D-18, 8.0D-17, -8.2D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.925663 1 Ne dyz 12 -0.726618 1 Ne dxz - 10 0.701728 1 Ne dxx 13 -0.497141 1 Ne dyy - 11 -0.228732 1 Ne dxy 15 -0.204588 1 Ne dzz - + 12 1.172341 1 Ne dxz 13 0.654259 1 Ne dyy + 10 -0.558161 1 Ne dxx 14 -0.289681 1 Ne dyz + 11 -0.209841 1 Ne dxy + Vector 13 Occ=0.000000D+00 E= 2.768067D+00 - MO Center= 9.1D-17, 1.7D-17, 2.6D-17, r^2= 4.1D-01 + MO Center= 2.9D-17, 8.7D-18, -6.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.421922 1 Ne dxz 14 0.829313 1 Ne dyz - 11 -0.474515 1 Ne dxy - + 12 1.102909 1 Ne dxz 14 1.068863 1 Ne dyz + 13 -0.396446 1 Ne dyy 10 0.366200 1 Ne dxx + 11 0.238224 1 Ne dxy + Vector 14 Occ=0.000000D+00 E= 2.768067D+00 - MO Center= -1.9D-16, -1.0D-16, -2.7D-16, r^2= 4.1D-01 + MO Center= -4.2D-17, -5.0D-17, 5.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.746163 1 Ne dyy 14 0.730788 1 Ne dyz - 11 0.725771 1 Ne dxy 15 -0.576426 1 Ne dzz - 12 -0.321763 1 Ne dxz 10 -0.169737 1 Ne dxx - + 15 0.994418 1 Ne dzz 10 -0.571165 1 Ne dxx + 13 -0.423253 1 Ne dyy + Vector 15 Occ=0.000000D+00 E= 4.940590D+00 - MO Center= 1.4D-17, 1.1D-17, 3.4D-17, r^2= 5.5D-01 + MO Center= -5.1D-17, 5.0D-17, 1.5D-17, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.632814 1 Ne s 10 -1.412539 1 Ne dxx 13 -1.412539 1 Ne dyy 15 -1.412539 1 Ne dzz 1 -0.440406 1 Ne s 2 0.403162 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.151740D+01 + MO Center= -3.3D-18, -7.3D-19, -9.5D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998732 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.590636D+00 + MO Center= 3.0D-17, 4.7D-18, -1.8D-17, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.555033 1 Ne s 3 0.545180 1 Ne s + 1 -0.260107 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-6.877209D-01 + MO Center= -3.7D-17, 4.7D-17, 3.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.538955 1 Ne pz 4 -0.481565 1 Ne px + 5 0.357890 1 Ne py 9 0.218799 1 Ne pz + 7 -0.195501 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-6.877209D-01 + MO Center= -2.8D-17, 1.3D-17, 1.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.595566 1 Ne pz 4 0.487707 1 Ne px + 5 -0.240634 1 Ne py 9 0.241782 1 Ne pz + 7 0.197995 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-6.877209D-01 + MO Center= -3.7D-17, -4.1D-17, -9.4D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.681522 1 Ne py 4 0.425087 1 Ne px + 8 0.276678 1 Ne py 7 0.172573 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 8.930767D-01 + MO Center= 1.8D-16, -1.1D-17, -1.4D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.039594 1 Ne px 4 -0.757882 1 Ne px + 8 -0.248737 1 Ne py 5 0.181334 1 Ne py + + Vector 7 Occ=0.000000D+00 E= 8.930767D-01 + MO Center= -5.8D-17, -2.1D-16, 9.3D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.037543 1 Ne py 5 -0.756387 1 Ne py + 7 0.225919 1 Ne px 9 -0.178755 1 Ne pz + 4 -0.164699 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.930767D-01 + MO Center= -2.6D-17, 1.5D-17, -1.0D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.053885 1 Ne pz 6 -0.768300 1 Ne pz + 7 0.166409 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.172449D+00 + MO Center= -1.4D-16, 2.7D-16, 6.3D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.635668 1 Ne s 2 -1.480599 1 Ne s + 10 -0.556168 1 Ne dxx 13 -0.556168 1 Ne dyy + 15 -0.556168 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.768067D+00 + MO Center= -5.3D-17, -2.1D-17, -5.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.279948 1 Ne dxz 11 1.133633 1 Ne dxy + 14 0.241501 1 Ne dyz + + Vector 11 Occ=0.000000D+00 E= 2.768067D+00 + MO Center= 4.1D-17, -7.1D-17, 1.0D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.919267 1 Ne dyy 15 -0.693388 1 Ne dzz + 14 -0.354640 1 Ne dyz 11 -0.296388 1 Ne dxy + 10 -0.225879 1 Ne dxx 12 0.180732 1 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.768067D+00 + MO Center= -1.1D-16, -1.6D-16, 1.4D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.197066 1 Ne dxy 12 -0.949569 1 Ne dxz + 14 -0.506441 1 Ne dyz 15 -0.328095 1 Ne dzz + 10 0.310615 1 Ne dxx + + Vector 13 Occ=0.000000D+00 E= 2.768067D+00 + MO Center= 4.4D-17, 4.2D-18, 4.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.441174 1 Ne dyz 12 -0.613085 1 Ne dxz + 10 -0.348313 1 Ne dxx 13 0.322196 1 Ne dyy + 11 0.309056 1 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.768067D+00 + MO Center= -1.7D-16, 4.4D-17, -4.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.853264 1 Ne dxx 14 0.694580 1 Ne dyz + 15 -0.640709 1 Ne dzz 11 -0.313922 1 Ne dxy + 12 0.226967 1 Ne dxz 13 -0.212555 1 Ne dyy + + Vector 15 Occ=0.000000D+00 E= 4.940590D+00 + MO Center= 8.7D-19, 7.7D-18, 3.3D-18, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.632814 1 Ne s 10 -1.412539 1 Ne dxx + 13 -1.412539 1 Ne dyy 15 -1.412539 1 Ne dzz + 1 -0.440406 1 Ne s 2 0.403162 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.6s wall: 0.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 4 6 7 8 9 13 + overlap 1.000 1.000 0.851 0.757 0.627 0.972 0.949 0.976 1.000 0.968 + alpha 11 12 13 14 15 + beta 12 11 10 14 15 + overlap 0.700 0.655 0.613 0.702 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.15E-4 2.17E-4 2.18E-4 4.35E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.77E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.50E-2 7.80E-2 8.10E-2 8.02E-2 8.02E-2 8.02E-2 1.60E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 2.00E-2 2.30E-2 2.50E-2 2.18E-2 2.26E-2 2.33E-2 4.66E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.10E-2 1.37E-2 1.60E-2 1.48E-2 1.51E-2 1.57E-2 3.14E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 6.00E-3 6.75E-3 8.00E-3 6.07E-3 6.24E-3 6.33E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.20E-2 1.42E-2 1.60E-2 1.60E-2 1.63E-2 1.69E-2 3.38E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.12E-4 5.14E-4 5.18E-4 4.71E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.59E-5 3.72E-5 7.44E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.88E-4 8.90E-4 8.92E-4 8.92E-5 0.0 0.0 0.0 +dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 3.14E-3 3.14E-3 3.14E-3 6.29E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.60E-2 7.90E-2 8.20E-2 8.08E-2 8.08E-2 8.08E-2 1.62E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 0.0 0.0 1.87E-3 1.93E-3 1.96E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 5.75E-3 8.00E-3 8.02E-3 8.06E-3 8.07E-3 8.07E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 T T T T T 1.000000 1.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -29250,12 +51266,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M11-L Method XC Functional + M11-L gradient correction 1.000 + M11-L Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -29267,7 +51284,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -29282,7 +51299,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -29291,17 +51308,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M11-L (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -29310,171 +51322,419 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 11.5 + Time prior to 1st pass: 11.5 - Time after variat. SCF: 57.2 - Time prior to 1st pass: 57.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.8692430128 -1.29D+02 1.48D-02 2.30D-01 57.3 - d= 0,ls=0.0,diis 2 -128.8759683696 -6.73D-03 6.59D-04 3.05D-04 57.4 - d= 0,ls=0.0,diis 3 -128.8759726001 -4.23D-06 3.36D-04 1.27D-04 57.5 - d= 0,ls=0.0,diis 4 -128.8759823811 -9.78D-06 3.77D-05 1.83D-06 57.6 - d= 0,ls=0.0,diis 5 -128.8759825321 -1.51D-07 5.21D-07 4.35D-10 57.7 + d= 0,ls=0.0,diis 1 -128.8692430101 -1.29D+02 7.39D-03 5.75D-02 11.5 + 7.39D-03 5.75D-02 + d= 0,ls=0.0,diis 2 -128.8759683667 -6.73D-03 3.29D-04 7.62D-05 11.5 + 3.29D-04 7.62D-05 + d= 0,ls=0.0,diis 3 -128.8759725999 -4.23D-06 1.68D-04 3.18D-05 11.5 + 1.68D-04 3.18D-05 + d= 0,ls=0.0,diis 4 -128.8759823809 -9.78D-06 1.89D-05 4.58D-07 11.5 + 1.89D-05 4.58D-07 + d= 0,ls=0.0,diis 5 -128.8759825319 -1.51D-07 2.61D-07 1.09D-10 11.6 + 2.61D-07 1.09D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.875982532072 - One electron energy = -182.629361954419 - Coulomb energy = 66.224764218120 - Exchange-Corr. energy = -12.471384795774 + Total DFT energy = -128.875982531884 + One electron energy = -182.629361953178 + Coulomb energy = 66.224764216883 + Exchange-Corr. energy = -12.471384795589 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999370087 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.124132D+01 - MO Center= 2.3D-18, -3.0D-18, 1.7D-18, r^2= 9.4D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.124132D+01 + MO Center= 2.9D-19, -1.2D-18, 9.2D-19, r^2= 9.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.002809 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.575239D+00 - MO Center= -1.5D-17, -1.9D-16, -1.4D-16, r^2= 2.5D-01 + + Vector 2 Occ=1.000000D+00 E=-1.575239D+00 + MO Center= -8.6D-18, -4.9D-17, -7.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.624974 1 Ne s 3 0.413404 1 Ne s 1 -0.254241 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-5.380078D-01 - MO Center= -3.4D-17, 3.7D-17, 1.0D-16, r^2= 3.6D-01 + + Vector 3 Occ=1.000000D+00 E=-5.380078D-01 + MO Center= 3.0D-17, 9.7D-17, 3.8D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.691940 1 Ne pz 4 -0.405555 1 Ne px - 9 0.287399 1 Ne pz 7 -0.168448 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-5.380078D-01 - MO Center= 9.8D-17, 1.8D-16, 7.0D-17, r^2= 3.6D-01 + 5 0.773281 1 Ne py 8 0.321184 1 Ne py + 4 0.176298 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-5.380078D-01 + MO Center= -1.0D-16, 8.6D-18, 1.2D-16, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.722578 1 Ne py 4 0.309181 1 Ne px - 8 0.300124 1 Ne py 6 0.160995 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-5.380078D-01 - MO Center= -1.6D-17, 2.8D-17, -2.1D-17, r^2= 3.6D-01 + 6 -0.585472 1 Ne pz 4 0.547485 1 Ne px + 9 -0.243177 1 Ne pz 7 0.227399 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-5.380078D-01 + MO Center= 6.6D-17, -7.9D-18, 9.2D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.619325 1 Ne px 6 0.372733 1 Ne pz - 5 -0.348049 1 Ne py 7 0.257238 1 Ne px - 9 0.154816 1 Ne pz - + 4 0.559295 1 Ne px 6 0.535039 1 Ne pz + 7 0.232304 1 Ne px 9 0.222230 1 Ne pz + 5 -0.211078 1 Ne py + Vector 6 Occ=0.000000D+00 E= 8.438635D-01 - MO Center= 6.3D-16, -1.6D-16, -1.7D-15, r^2= 1.1D+00 + MO Center= -2.5D-16, -1.4D-16, 1.2D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.019046 1 Ne pz 6 -0.748247 1 Ne pz - 7 -0.313809 1 Ne px 4 0.230418 1 Ne px - + 7 0.836072 1 Ne px 4 -0.613896 1 Ne px + 8 0.576118 1 Ne py 5 -0.423022 1 Ne py + 9 -0.353164 1 Ne pz 6 0.259315 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 8.438635D-01 - MO Center= -1.4D-17, -6.8D-17, -3.2D-17, r^2= 1.1D+00 + MO Center= 7.7D-16, -1.0D-15, 1.7D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.988022 1 Ne px 4 -0.725467 1 Ne px - 9 0.338464 1 Ne pz 8 -0.254772 1 Ne py - 6 -0.248521 1 Ne pz 5 0.187070 1 Ne py - + 8 0.844376 1 Ne py 7 -0.647137 1 Ne px + 5 -0.619994 1 Ne py 4 0.475168 1 Ne px + 9 -0.154582 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 8.438635D-01 - MO Center= -4.0D-16, -1.4D-15, 7.5D-17, r^2= 1.1D+00 + MO Center= -4.9D-16, -7.8D-16, -2.4D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.035385 1 Ne py 5 -0.760244 1 Ne py - 7 0.284589 1 Ne px 4 -0.208963 1 Ne px - + 9 1.003510 1 Ne pz 6 -0.736840 1 Ne pz + 8 0.332821 1 Ne py 5 -0.244378 1 Ne py + 7 0.194552 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.057950D+00 - MO Center= 1.0D-17, 1.6D-15, 1.4D-15, r^2= 9.5D-01 + MO Center= -7.0D-18, 1.8D-15, 2.1D-15, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.664369 1 Ne s 2 -1.451340 1 Ne s 10 -0.558600 1 Ne dxx 13 -0.558600 1 Ne dyy 15 -0.558600 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.685447D+00 - MO Center= -2.7D-16, 3.7D-17, 5.4D-17, r^2= 4.1D-01 + MO Center= 1.1D-16, -2.3D-16, -5.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.343396 1 Ne dxy 12 0.774732 1 Ne dxz - 14 0.718253 1 Ne dyz 15 -0.152682 1 Ne dzz - + 14 0.872996 1 Ne dyz 11 0.747378 1 Ne dxy + 10 -0.689269 1 Ne dxx 13 0.578491 1 Ne dyy + 12 -0.187813 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.685447D+00 - MO Center= -5.8D-17, 2.3D-17, 1.2D-16, r^2= 4.1D-01 + MO Center= -9.8D-17, -6.9D-18, -7.1D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.798661 1 Ne dxz 15 -0.788099 1 Ne dzz - 10 0.548217 1 Ne dxx 11 -0.492636 1 Ne dxy - 14 -0.401347 1 Ne dyz 13 0.239882 1 Ne dyy - + 14 1.225500 1 Ne dyz 12 1.019797 1 Ne dxz + 11 -0.535076 1 Ne dxy 13 -0.233422 1 Ne dyy + 10 0.162536 1 Ne dxx + Vector 12 Occ=0.000000D+00 E= 2.685447D+00 - MO Center= 1.2D-17, -7.1D-17, -9.0D-19, r^2= 4.1D-01 + MO Center= -1.2D-16, -6.1D-17, 5.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.107826 1 Ne dyz 11 -0.922072 1 Ne dxy - 12 0.776509 1 Ne dxz 15 0.296957 1 Ne dzz - 13 -0.265728 1 Ne dyy - + 11 0.849595 1 Ne dxy 12 -0.774763 1 Ne dxz + 14 0.699999 1 Ne dyz 10 0.604534 1 Ne dxx + 13 -0.453553 1 Ne dyy 15 -0.150981 1 Ne dzz + Vector 13 Occ=0.000000D+00 E= 2.685447D+00 - MO Center= -8.7D-17, 6.9D-17, -2.1D-17, r^2= 4.1D-01 + MO Center= -1.2D-16, 4.6D-17, 1.4D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.811079 1 Ne dxx 12 -0.731311 1 Ne dxz - 13 -0.625298 1 Ne dyy 14 0.513400 1 Ne dyz - 11 0.186762 1 Ne dxy 15 -0.185781 1 Ne dzz - + 12 1.100169 1 Ne dxz 11 1.039531 1 Ne dxy + 15 -0.424277 1 Ne dzz 14 -0.406884 1 Ne dyz + 10 0.241359 1 Ne dxx 13 0.182918 1 Ne dyy + Vector 14 Occ=0.000000D+00 E= 2.685447D+00 - MO Center= 1.2D-17, 1.1D-17, 2.5D-18, r^2= 4.1D-01 + MO Center= 4.7D-19, 3.5D-17, 1.3D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.912237 1 Ne dyz 12 -0.790030 1 Ne dxz - 13 0.682175 1 Ne dyy 15 -0.482586 1 Ne dzz - 11 -0.259807 1 Ne dxy 10 -0.199589 1 Ne dxx - + 15 0.883118 1 Ne dzz 13 -0.609666 1 Ne dyy + 11 0.593871 1 Ne dxy 12 0.337801 1 Ne dxz + 14 -0.283681 1 Ne dyz 10 -0.273452 1 Ne dxx + Vector 15 Occ=0.000000D+00 E= 4.981578D+00 - MO Center= -1.3D-17, -3.9D-17, 2.3D-17, r^2= 5.5D-01 + MO Center= -4.4D-17, 2.6D-17, -1.2D-17, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.627864 1 Ne s 10 -1.411296 1 Ne dxx 13 -1.411296 1 Ne dyy 15 -1.411296 1 Ne dzz 1 -0.434429 1 Ne s 2 0.407223 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.124132D+01 + MO Center= -3.5D-18, -1.1D-18, -5.8D-19, r^2= 9.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002809 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.575239D+00 + MO Center= -2.1D-17, -6.9D-17, -3.4D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.624974 1 Ne s 3 0.413404 1 Ne s + 1 -0.254241 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-5.380078D-01 + MO Center= -2.4D-17, -3.3D-17, -5.9D-18, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.607185 1 Ne px 6 0.434915 1 Ne pz + 5 -0.292928 1 Ne py 7 0.252196 1 Ne px + 9 0.180643 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-5.380078D-01 + MO Center= -6.2D-17, 1.5D-17, 2.3D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.627325 1 Ne pz 4 -0.492157 1 Ne px + 9 0.260561 1 Ne pz 7 -0.204419 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-5.380078D-01 + MO Center= 3.5D-17, 9.5D-17, 2.5D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.741585 1 Ne py 8 0.308019 1 Ne py + 6 0.246867 1 Ne pz 4 0.180942 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 8.438635D-01 + MO Center= 6.7D-16, 1.0D-16, -1.2D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.055078 1 Ne px 4 -0.774704 1 Ne px + 9 -0.188167 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.438635D-01 + MO Center= 9.2D-18, -1.2D-16, 5.9D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.016758 1 Ne py 5 -0.746567 1 Ne py + 9 -0.320590 1 Ne pz 6 0.235397 1 Ne pz + + Vector 8 Occ=0.000000D+00 E= 8.438635D-01 + MO Center= -2.0D-16, -3.2D-16, -9.3D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.008696 1 Ne pz 6 -0.740648 1 Ne pz + 8 0.338822 1 Ne py 5 -0.248784 1 Ne py + 7 0.152919 1 Ne px + + Vector 9 Occ=0.000000D+00 E= 1.057950D+00 + MO Center= -5.2D-16, 4.1D-16, 1.0D-15, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.664369 1 Ne s 2 -1.451340 1 Ne s + 10 -0.558600 1 Ne dxx 13 -0.558600 1 Ne dyy + 15 -0.558600 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.685447D+00 + MO Center= 5.9D-17, -6.6D-17, -9.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.213675 1 Ne dyz 12 -0.917516 1 Ne dxz + 11 -0.579765 1 Ne dxy 10 -0.333366 1 Ne dxx + 13 0.229196 1 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.685447D+00 + MO Center= 5.0D-18, -5.0D-17, -4.8D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.381598 1 Ne dxy 14 0.971042 1 Ne dyz + 12 0.367334 1 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.685447D+00 + MO Center= 5.8D-17, -6.1D-18, 1.1D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.319535 1 Ne dxz 11 -0.769660 1 Ne dxy + 14 0.642268 1 Ne dyz 15 0.272202 1 Ne dzz + 13 -0.225067 1 Ne dyy + + Vector 13 Occ=0.000000D+00 E= 2.685447D+00 + MO Center= -1.6D-16, 6.9D-17, -1.3D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.824893 1 Ne dzz 10 0.816323 1 Ne dxx + 11 -0.399124 1 Ne dxy 14 0.382861 1 Ne dyz + + Vector 14 Occ=0.000000D+00 E= 2.685447D+00 + MO Center= 9.4D-17, -1.5D-17, -1.1D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.946873 1 Ne dyy 12 0.530799 1 Ne dxz + 15 -0.480225 1 Ne dzz 10 -0.466648 1 Ne dxx + 14 -0.158053 1 Ne dyz + + Vector 15 Occ=0.000000D+00 E= 4.981578D+00 + MO Center= -1.4D-17, 1.1D-17, 3.6D-18, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.627864 1 Ne s 10 -1.411296 1 Ne dxx + 13 -1.411296 1 Ne dyy 15 -1.411296 1 Ne dzz + 1 -0.434429 1 Ne s 2 0.407223 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.6s wall: 0.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 11 + overlap 1.000 1.000 0.987 0.985 0.985 0.863 0.863 0.999 1.000 0.581 + alpha 11 12 13 14 15 + beta 12 14 10 13 15 + overlap 0.891 0.616 0.757 0.755 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.16E-4 2.16E-4 2.17E-4 4.33E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.90E-2 1.90E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.80E-2 7.95E-2 8.10E-2 8.28E-2 8.28E-2 8.28E-2 1.66E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 2.00E-2 2.15E-2 2.40E-2 2.18E-2 2.25E-2 2.34E-2 4.69E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.50E-2 1.60E-2 1.80E-2 1.47E-2 1.50E-2 1.56E-2 3.11E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 4.00E-3 6.25E-3 9.00E-3 6.01E-3 6.17E-3 6.41E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.80E-2 1.95E-2 2.10E-2 1.85E-2 1.90E-2 1.98E-2 3.96E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 5.19E-4 5.20E-4 5.21E-4 4.74E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.74E-5 3.84E-5 3.96E-5 7.92E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.50E-3 3.00E-3 9.09E-4 9.10E-4 9.13E-4 9.13E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 3.16E-3 3.16E-3 3.16E-3 6.32E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.80E-2 7.95E-2 8.10E-2 8.33E-2 8.33E-2 8.33E-2 1.67E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 7.50E-4 1.00E-3 1.87E-3 1.93E-3 1.96E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.75E-3 8.00E-3 8.17E-3 8.21E-3 8.22E-3 8.22E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 T T T T T 1.000000 1.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -29493,19 +51753,21 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M11 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + M11 gradient correction 1.000 + M11 Correlation Potential 1.000 + Range-Separation Parameters --------------------------- Alpha : 0.43 Beta : 0.57 Gamma : 0.25 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -29517,7 +51779,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -29532,7 +51794,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -29541,25 +51803,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -29568,164 +51817,410 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 11.6 + Time prior to 1st pass: 11.6 - Time after variat. SCF: 57.7 - Time prior to 1st pass: 57.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996066 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9354049626 -1.29D+02 1.25D-02 1.10D-01 57.8 - d= 0,ls=0.0,diis 2 -128.9387966051 -3.39D-03 2.88D-03 4.73D-03 57.9 - d= 0,ls=0.0,diis 3 -128.9390040158 -2.07D-04 1.12D-03 2.20D-03 58.0 - d= 0,ls=0.0,diis 4 -128.9391445844 -1.41D-04 8.11D-05 1.35D-06 58.1 - d= 0,ls=0.0,diis 5 -128.9391447381 -1.54D-07 2.12D-06 1.09D-08 58.2 + d= 0,ls=0.0,diis 1 -128.9354050352 -1.29D+02 6.23D-03 2.74D-02 11.6 + 6.23D-03 2.74D-02 + d= 0,ls=0.0,diis 2 -128.9387966776 -3.39D-03 1.44D-03 1.18D-03 11.6 + 1.44D-03 1.18D-03 + d= 0,ls=0.0,diis 3 -128.9390040898 -2.07D-04 5.59D-04 5.51D-04 11.7 + 5.59D-04 5.51D-04 + d= 0,ls=0.0,diis 4 -128.9391446584 -1.41D-04 4.05D-05 3.38D-07 11.7 + 4.05D-05 3.38D-07 + d= 0,ls=0.0,diis 5 -128.9391448122 -1.54D-07 1.06D-06 2.72D-09 11.7 + 1.06D-06 2.72D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.939144738145 - One electron energy = -182.352942177292 - Coulomb energy = 65.878750663325 - Exchange-Corr. energy = -12.464953224178 + Total DFT energy = -128.939144812183 + One electron energy = -182.352942195294 + Coulomb energy = 65.878750684036 + Exchange-Corr. energy = -12.464953300925 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999389894 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.135221D+01 - MO Center= -1.2D-19, 1.0D-18, -5.9D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.135221D+01 + MO Center= -5.2D-18, -8.6D-18, 1.2D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999039 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.580393D+00 - MO Center= 3.4D-17, -2.1D-17, 2.1D-17, r^2= 2.8D-01 + + Vector 2 Occ=1.000000D+00 E=-1.580393D+00 + MO Center= 3.8D-17, 3.1D-17, -2.3D-17, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.569040 1 Ne s 2 0.543577 1 Ne s 1 -0.259934 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-7.088285D-01 - MO Center= -2.1D-17, 8.2D-18, -1.3D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-7.088285D-01 + MO Center= 9.9D-18, -5.4D-18, 4.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.671857 1 Ne py 4 -0.431019 1 Ne px - 8 0.273104 1 Ne py 7 -0.175205 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-7.088285D-01 - MO Center= -1.7D-18, 2.8D-17, -1.8D-17, r^2= 3.5D-01 + 6 0.722652 1 Ne pz 5 -0.348207 1 Ne py + 9 0.293752 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-7.088285D-01 + MO Center= -9.5D-18, 1.2D-17, 5.0D-21, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.767563 1 Ne pz 9 0.312008 1 Ne pz - 4 0.245293 1 Ne px - - Vector 5 Occ=2.000000D+00 E=-7.088285D-01 - MO Center= -1.7D-17, -5.2D-17, -2.9D-17, r^2= 3.5D-01 + 5 0.704894 1 Ne py 6 0.313253 1 Ne pz + 8 0.286533 1 Ne py 4 0.234686 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-7.088285D-01 + MO Center= -4.5D-17, 3.1D-19, 2.4D-19, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.635716 1 Ne px 5 0.444892 1 Ne py - 7 0.258413 1 Ne px 6 -0.219127 1 Ne pz - 8 0.180845 1 Ne py - + 4 0.767070 1 Ne px 7 0.311807 1 Ne px + 5 -0.178765 1 Ne py 6 -0.172417 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 9.479973D-01 - MO Center= 3.1D-17, -1.8D-16, 8.4D-18, r^2= 1.1D+00 + MO Center= 8.8D-16, 3.8D-16, 9.7D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.074614 1 Ne py 5 -0.783727 1 Ne py - + 7 0.984113 1 Ne px 4 -0.717724 1 Ne px + 8 0.421714 1 Ne py 5 -0.307560 1 Ne py + Vector 7 Occ=0.000000D+00 E= 9.479973D-01 - MO Center= 2.0D-16, 3.0D-17, 7.3D-16, r^2= 1.1D+00 + MO Center= -6.1D-17, -5.1D-17, 9.7D-18, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.035886 1 Ne pz 6 -0.755482 1 Ne pz - 7 0.285896 1 Ne px 4 -0.208507 1 Ne px - + 8 0.914678 1 Ne py 5 -0.667084 1 Ne py + 9 -0.455558 1 Ne pz 7 -0.339273 1 Ne px + 6 0.332243 1 Ne pz 4 0.247435 1 Ne px + Vector 8 Occ=0.000000D+00 E= 9.479973D-01 - MO Center= 1.7D-16, -1.6D-17, -9.8D-17, r^2= 1.1D+00 + MO Center= 7.5D-17, -9.8D-17, -3.6D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.037911 1 Ne px 4 -0.756959 1 Ne px - 9 -0.286379 1 Ne pz 6 0.208859 1 Ne pz - + 9 0.968911 1 Ne pz 6 -0.706637 1 Ne pz + 8 0.380522 1 Ne py 5 -0.277518 1 Ne py + 7 -0.275118 1 Ne px 4 0.200646 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.238646D+00 - MO Center= -4.2D-16, 9.3D-17, -6.8D-16, r^2= 9.1D-01 + MO Center= -9.4D-16, -1.1D-16, 3.1D-16, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.591979 1 Ne s 2 -1.490794 1 Ne s 10 -0.535171 1 Ne dxx 13 -0.535171 1 Ne dyy 15 -0.535171 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.791306D+00 - MO Center= -1.9D-16, 2.3D-16, 1.5D-16, r^2= 4.1D-01 + MO Center= -1.3D-16, 9.7D-17, 3.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.293741 1 Ne dxy 12 1.095101 1 Ne dxz - 14 0.266136 1 Ne dyz - + 10 0.793928 1 Ne dxx 13 -0.786908 1 Ne dyy + 14 -0.679655 1 Ne dyz 12 0.177636 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.791306D+00 - MO Center= -9.1D-17, -5.9D-17, 1.4D-17, r^2= 4.1D-01 + MO Center= 4.8D-17, -7.7D-17, 6.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.195455 1 Ne dxz 11 1.124142 1 Ne dxy - 14 -0.464858 1 Ne dyz 10 0.166429 1 Ne dxx - + 12 -1.203973 1 Ne dxz 11 1.123753 1 Ne dxy + 14 -0.528273 1 Ne dyz + Vector 12 Occ=0.000000D+00 E= 2.791306D+00 - MO Center= -3.3D-17, 8.5D-17, -5.3D-18, r^2= 4.1D-01 + MO Center= 5.6D-18, 3.6D-17, 1.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.625343 1 Ne dyz 12 -0.560435 1 Ne dxz - + 14 1.470948 1 Ne dyz 11 0.559569 1 Ne dxy + 13 -0.402128 1 Ne dyy 10 0.276230 1 Ne dxx + Vector 13 Occ=0.000000D+00 E= 2.791306D+00 - MO Center= 7.5D-17, -9.1D-17, -3.0D-17, r^2= 4.1D-01 + MO Center= 5.3D-17, -9.8D-17, -1.3D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.949178 1 Ne dyy 10 -0.707970 1 Ne dxx - 15 -0.241209 1 Ne dzz 11 0.200509 1 Ne dxy - + 12 1.224643 1 Ne dxz 11 1.181266 1 Ne dxy + 14 -0.263397 1 Ne dyz + Vector 14 Occ=0.000000D+00 E= 2.791306D+00 - MO Center= 1.0D-16, 1.7D-18, 1.6D-17, r^2= 4.1D-01 + MO Center= 6.6D-17, 4.8D-17, 9.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.956605 1 Ne dzz 10 -0.675337 1 Ne dxx - 13 -0.281268 1 Ne dyy 14 -0.229608 1 Ne dyz - 12 -0.192512 1 Ne dxz - + 15 0.990630 1 Ne dzz 10 -0.530691 1 Ne dxx + 13 -0.459939 1 Ne dyy 14 -0.161028 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 4.895981D+00 - MO Center= -2.0D-17, 9.5D-18, 2.0D-18, r^2= 5.6D-01 + MO Center= -1.1D-17, -1.3D-17, 3.1D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.670861 1 Ne s 10 -1.420605 1 Ne dxx 13 -1.420605 1 Ne dyy 15 -1.420605 1 Ne dzz 1 -0.439625 1 Ne s 2 0.380577 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.135221D+01 + MO Center= -9.9D-18, 7.7D-19, -9.4D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999039 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.580393D+00 + MO Center= 2.8D-17, 1.2D-17, 1.7D-17, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.569040 1 Ne s 2 0.543577 1 Ne s + 1 -0.259934 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-7.088285D-01 + MO Center= -3.4D-17, -7.8D-17, 7.0D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.795388 1 Ne py 8 0.323318 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-7.088285D-01 + MO Center= -4.2D-17, 4.5D-17, -2.2D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.737239 1 Ne px 6 -0.301575 1 Ne pz + 7 0.299681 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-7.088285D-01 + MO Center= -1.2D-17, 3.1D-18, 4.8D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.747717 1 Ne pz 9 0.303941 1 Ne pz + 4 0.298618 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 9.479973D-01 + MO Center= -5.4D-17, 2.4D-16, -1.5D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.773860 1 Ne pz 8 0.744304 1 Ne py + 6 0.564384 1 Ne pz 5 -0.542829 1 Ne py + + Vector 7 Occ=0.000000D+00 E= 9.479973D-01 + MO Center= 5.3D-17, 1.9D-16, 1.9D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.771235 1 Ne py 9 0.719304 1 Ne pz + 5 -0.562469 1 Ne py 6 -0.524596 1 Ne pz + 7 0.216965 1 Ne px 4 -0.158235 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 9.479973D-01 + MO Center= 6.5D-16, -5.3D-17, -9.7D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.051558 1 Ne px 4 -0.766912 1 Ne px + 9 -0.207406 1 Ne pz 6 0.151263 1 Ne pz + + Vector 9 Occ=0.000000D+00 E= 1.238646D+00 + MO Center= -5.9D-16, -3.3D-16, 1.3D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.591979 1 Ne s 2 -1.490794 1 Ne s + 10 -0.535171 1 Ne dxx 13 -0.535171 1 Ne dyy + 15 -0.535171 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.791306D+00 + MO Center= -8.3D-17, 5.3D-17, -1.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.180663 1 Ne dxy 12 -1.031491 1 Ne dxz + 14 -0.418263 1 Ne dyz 15 -0.314673 1 Ne dzz + 13 0.289680 1 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.791306D+00 + MO Center= -3.8D-17, 6.2D-17, -1.4D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.191224 1 Ne dyz 15 0.568383 1 Ne dzz + 11 0.509701 1 Ne dxy 12 -0.501256 1 Ne dxz + 13 -0.442901 1 Ne dyy + + Vector 12 Occ=0.000000D+00 E= 2.791306D+00 + MO Center= -1.2D-16, 6.3D-17, 1.2D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.251672 1 Ne dxz 11 1.088855 1 Ne dxy + 10 -0.285097 1 Ne dxx 13 0.171910 1 Ne dyy + + Vector 13 Occ=0.000000D+00 E= 2.791306D+00 + MO Center= -1.2D-16, -4.6D-17, -4.2D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.943494 1 Ne dxx 15 -0.479503 1 Ne dzz + 13 -0.463991 1 Ne dyy 11 0.340891 1 Ne dxy + 12 0.342350 1 Ne dxz 14 0.309525 1 Ne dyz + + Vector 14 Occ=0.000000D+00 E= 2.791306D+00 + MO Center= 2.6D-17, -5.2D-18, -1.2D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.144470 1 Ne dyz 13 0.689263 1 Ne dyy + 15 -0.578954 1 Ne dzz 11 -0.210779 1 Ne dxy + + Vector 15 Occ=0.000000D+00 E= 4.895981D+00 + MO Center= -2.7D-17, -2.2D-17, -8.0D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.670861 1 Ne s 10 -1.420605 1 Ne dxx + 13 -1.420605 1 Ne dyy 15 -1.420605 1 Ne dzz + 1 -0.439625 1 Ne s 2 0.380577 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 8 6 7 9 13 + overlap 1.000 1.000 0.891 0.907 0.984 0.835 0.915 0.803 1.000 0.685 + alpha 11 12 13 14 15 + beta 10 11 12 14 15 + overlap 0.917 0.843 0.968 0.605 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.16E-4 2.17E-4 2.18E-4 4.36E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.91E-2 1.91E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 5 5 5 8.30E-2 8.85E-2 9.20E-2 9.10E-2 9.10E-2 9.10E-2 1.82E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 2.20E-2 2.25E-2 2.40E-2 2.18E-2 2.26E-2 2.34E-2 4.67E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.30E-2 1.42E-2 1.50E-2 1.47E-2 1.50E-2 1.55E-2 3.11E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 6.00E-3 7.50E-3 8.00E-3 6.10E-3 6.22E-3 6.37E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.60E-2 1.92E-2 2.10E-2 1.85E-2 1.90E-2 1.99E-2 3.98E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 5.16E-4 5.17E-4 5.19E-4 4.72E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.81E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.87E-4 8.89E-4 8.91E-4 8.91E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 3.14E-3 3.14E-3 3.15E-3 6.29E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 8.30E-2 8.85E-2 9.20E-2 9.16E-2 9.16E-2 9.16E-2 1.83E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.25E-3 2.00E-3 1.88E-3 1.94E-3 1.97E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.75E-3 8.00E-3 7.89E-3 7.93E-3 7.94E-3 7.94E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.038420 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F T T 0.000000 1.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -29743,12 +52238,15 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + S12g Method XC Functional + Slater Exchange Functional 1.038 local + S12g(GGA-part) Exchange Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -29760,7 +52258,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -29775,7 +52273,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -29784,23 +52282,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 S12g (M Swart, Chem.Phys.Lett. (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.84432515 C8 coefficient - 1.17755954 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -29809,171 +52296,413 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 11.7 + Time prior to 1st pass: 11.7 - Time after variat. SCF: 58.3 - Time prior to 1st pass: 58.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9115511856 -1.29D+02 5.69D-03 4.97D-02 58.4 - d= 0,ls=0.0,diis 2 -128.9117402152 -1.89D-04 4.32D-03 9.64D-03 58.5 - d= 0,ls=0.0,diis 3 -128.9120375679 -2.97D-04 1.87D-03 5.42D-03 58.6 - d= 0,ls=0.0,diis 4 -128.9124330874 -3.96D-04 7.51D-06 9.19D-08 58.7 - d= 0,ls=0.0,diis 5 -128.9124330939 -6.56D-09 1.27D-08 2.24D-13 58.7 + d= 0,ls=0.0,diis 1 -128.9115511850 -1.29D+02 2.85D-03 1.24D-02 11.7 + 2.85D-03 1.24D-02 + d= 0,ls=0.0,diis 2 -128.9117402146 -1.89D-04 2.16D-03 2.41D-03 11.8 + 2.16D-03 2.41D-03 + d= 0,ls=0.0,diis 3 -128.9120375677 -2.97D-04 9.36D-04 1.36D-03 11.8 + 9.36D-04 1.36D-03 + d= 0,ls=0.0,diis 4 -128.9124330872 -3.96D-04 3.75D-06 2.30D-08 11.8 + 3.75D-06 2.30D-08 + d= 0,ls=0.0,diis 5 -128.9124330937 -6.56D-09 6.37D-09 5.60D-14 11.8 + 6.37D-09 5.60D-14 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -128.912433093918 - One electron energy = -182.377051538649 - Coulomb energy = 65.909070800234 - Exchange-Corr. energy = -12.444452355503 + Total DFT energy = -128.912433093724 + One electron energy = -182.377051538531 + Coulomb energy = 65.909070800288 + Exchange-Corr. energy = -12.444452355481 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999371902 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.048482D+01 - MO Center= -3.1D-18, -8.5D-19, -8.4D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.048482D+01 + MO Center= -6.7D-18, -6.0D-18, -1.2D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999492 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.340841D+00 - MO Center= -8.1D-17, -1.0D-16, -5.8D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.340841D+00 + MO Center= 4.3D-17, 1.4D-17, -2.2D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.574959 1 Ne s 3 0.512333 1 Ne s 1 -0.259387 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-4.838346D-01 - MO Center= 3.9D-17, 9.0D-17, 3.2D-17, r^2= 3.6D-01 + + Vector 3 Occ=1.000000D+00 E=-4.838346D-01 + MO Center= 2.1D-17, 2.0D-17, -5.0D-18, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.619168 1 Ne py 4 0.380516 1 Ne px - 6 0.340838 1 Ne pz 8 0.256574 1 Ne py - 7 0.157680 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-4.838346D-01 - MO Center= 9.1D-17, 2.2D-17, 5.4D-17, r^2= 3.6D-01 + 6 0.755129 1 Ne pz 9 0.312914 1 Ne pz + 5 -0.250976 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-4.838346D-01 + MO Center= -7.9D-17, 3.4D-17, -1.8D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.594416 1 Ne px 5 -0.489772 1 Ne py - 7 0.246317 1 Ne px 6 0.226109 1 Ne pz - 8 -0.202954 1 Ne py - - Vector 5 Occ=2.000000D+00 E=-4.838346D-01 - MO Center= 1.3D-17, -3.2D-17, 4.9D-17, r^2= 3.6D-01 + 4 0.761448 1 Ne px 7 0.315533 1 Ne px + 5 -0.253050 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-4.838346D-01 + MO Center= -2.6D-17, 2.7D-17, 4.5D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.690678 1 Ne pz 4 -0.382374 1 Ne px - 9 0.286207 1 Ne pz 7 -0.158450 1 Ne px - + 5 0.719242 1 Ne py 8 0.298043 1 Ne py + 6 0.271326 1 Ne pz 4 0.231096 1 Ne px + Vector 6 Occ=0.000000D+00 E= 7.826692D-01 - MO Center= -2.2D-16, -1.2D-15, -7.8D-16, r^2= 1.1D+00 + MO Center= -2.3D-16, -1.2D-16, -6.2D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.894758 1 Ne py 5 -0.656505 1 Ne py - 9 0.576153 1 Ne pz 6 -0.422737 1 Ne pz - 7 0.153316 1 Ne px - + 9 0.962178 1 Ne pz 6 -0.705972 1 Ne pz + 7 0.416250 1 Ne px 4 -0.305412 1 Ne px + 8 0.238745 1 Ne py 5 -0.175172 1 Ne py + Vector 7 Occ=0.000000D+00 E= 7.826692D-01 - MO Center= -1.7D-16, -1.7D-16, 2.1D-16, r^2= 1.1D+00 + MO Center= -5.5D-16, 1.9D-16, 1.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.731129 1 Ne px 9 -0.713906 1 Ne pz - 4 -0.536446 1 Ne px 6 0.523810 1 Ne pz - 8 0.334421 1 Ne py 5 -0.245372 1 Ne py - + 7 0.982221 1 Ne px 4 -0.720679 1 Ne px + 9 -0.365209 1 Ne pz 6 0.267962 1 Ne pz + 8 -0.240651 1 Ne py 5 0.176571 1 Ne py + Vector 8 Occ=0.000000D+00 E= 7.826692D-01 - MO Center= -9.8D-16, 6.3D-16, -7.9D-16, r^2= 1.1D+00 + MO Center= -1.9D-16, -1.3D-15, 3.7D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.773301 1 Ne px 4 -0.567389 1 Ne px - 9 0.560745 1 Ne pz 8 -0.493579 1 Ne py - 6 -0.411432 1 Ne pz 5 0.362151 1 Ne py - + 8 1.020361 1 Ne py 5 -0.748663 1 Ne py + 9 -0.311265 1 Ne pz 6 0.228382 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.044971D+00 - MO Center= 1.5D-15, 7.0D-16, 1.2D-15, r^2= 9.3D-01 + MO Center= 9.1D-16, 1.3D-15, 1.8D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.622268 1 Ne s 2 -1.476174 1 Ne s 10 -0.545229 1 Ne dxx 13 -0.545229 1 Ne dyy 15 -0.545229 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.595088D+00 - MO Center= -1.3D-17, 3.3D-17, 4.3D-17, r^2= 4.1D-01 + MO Center= -5.0D-17, -1.0D-17, 1.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.988095 1 Ne dzz 10 -0.501718 1 Ne dxx - 13 -0.486377 1 Ne dyy 12 -0.193330 1 Ne dxz - + 10 0.942915 1 Ne dxx 13 -0.736780 1 Ne dyy + 15 -0.206135 1 Ne dzz + Vector 11 Occ=0.000000D+00 E= 2.595088D+00 - MO Center= -1.6D-16, 1.0D-16, -2.0D-17, r^2= 4.1D-01 + MO Center= 7.7D-18, -9.3D-17, 5.2D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.208478 1 Ne dxy 14 1.067882 1 Ne dyz - 12 0.351683 1 Ne dxz 13 0.292890 1 Ne dyy - 10 -0.213850 1 Ne dxx - + 14 1.511486 1 Ne dyz 11 0.819346 1 Ne dxy + Vector 12 Occ=0.000000D+00 E= 2.595088D+00 - MO Center= 3.1D-17, 1.9D-16, -2.0D-17, r^2= 4.1D-01 + MO Center= 1.9D-17, -7.9D-17, 8.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.793049 1 Ne dxz 13 -0.767223 1 Ne dyy - 10 0.726856 1 Ne dxx 14 0.354636 1 Ne dyz - + 11 1.185303 1 Ne dxy 12 -1.029021 1 Ne dxz + 14 -0.723479 1 Ne dyz + Vector 13 Occ=0.000000D+00 E= 2.595088D+00 - MO Center= -6.3D-17, 2.0D-16, 5.1D-17, r^2= 4.1D-01 + MO Center= 5.4D-18, 9.6D-18, -1.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.229141 1 Ne dxy 14 -1.120301 1 Ne dyz - 12 -0.317495 1 Ne dxz 10 0.194269 1 Ne dxx - 13 -0.168047 1 Ne dyy - + 12 1.233010 1 Ne dxz 11 0.816149 1 Ne dxy + 15 -0.479521 1 Ne dzz 14 -0.342145 1 Ne dyz + 13 0.280695 1 Ne dyy 10 0.198825 1 Ne dxx + Vector 14 Occ=0.000000D+00 E= 2.595088D+00 - MO Center= -8.3D-18, -2.9D-17, 1.2D-16, r^2= 4.1D-01 + MO Center= 5.2D-17, -7.3D-17, 1.1D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.452313 1 Ne dxz 14 -0.680407 1 Ne dyz - 10 -0.369440 1 Ne dxx 13 0.246541 1 Ne dyy - + 15 0.851988 1 Ne dzz 12 0.623458 1 Ne dxz + 13 -0.606996 1 Ne dyy 11 0.499942 1 Ne dxy + 10 -0.244991 1 Ne dxx 14 -0.229484 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 4.754664D+00 - MO Center= -1.3D-18, -1.6D-17, -1.4D-19, r^2= 5.6D-01 + MO Center= -6.7D-18, 2.5D-17, 7.5D-18, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.652709 1 Ne s 10 -1.416791 1 Ne dxx 13 -1.416791 1 Ne dyy 15 -1.416791 1 Ne dzz 1 -0.439109 1 Ne s 2 0.391312 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.048482D+01 + MO Center= -9.7D-18, 1.4D-19, -1.2D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999492 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.340841D+00 + MO Center= 5.0D-17, -2.1D-17, 1.0D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.574959 1 Ne s 3 0.512333 1 Ne s + 1 -0.259387 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-4.838346D-01 + MO Center= -9.2D-18, -2.9D-17, -3.9D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.662981 1 Ne pz 5 0.416414 1 Ne py + 9 0.274730 1 Ne pz 4 -0.177164 1 Ne px + 8 0.172556 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-4.838346D-01 + MO Center= 3.3D-18, 6.9D-17, -6.2D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.651380 1 Ne py 6 -0.447072 1 Ne pz + 8 0.269922 1 Ne py 9 -0.185260 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-4.838346D-01 + MO Center= -2.8D-17, 5.7D-17, 2.1D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.769923 1 Ne px 7 0.319045 1 Ne px + 5 0.215952 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 7.826692D-01 + MO Center= -5.7D-16, -9.4D-16, -4.8D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.840865 1 Ne py 5 -0.616962 1 Ne py + 7 0.515436 1 Ne px 9 0.428161 1 Ne pz + 4 -0.378188 1 Ne px 6 -0.314151 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 7.826692D-01 + MO Center= -2.2D-16, 1.7D-16, -8.9D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.874722 1 Ne px 4 -0.641804 1 Ne px + 8 -0.608766 1 Ne py 5 0.446666 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 7.826692D-01 + MO Center= -4.0D-16, -3.2D-16, 1.2D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.975916 1 Ne pz 6 -0.716053 1 Ne pz + 7 -0.353888 1 Ne px 8 -0.280000 1 Ne py + 4 0.259656 1 Ne px 5 0.205443 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.044971D+00 + MO Center= 1.2D-15, 1.0D-15, -5.9D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.622268 1 Ne s 2 -1.476174 1 Ne s + 10 -0.545229 1 Ne dxx 13 -0.545229 1 Ne dyy + 15 -0.545229 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.595088D+00 + MO Center= -2.3D-17, -9.4D-17, -2.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.656946 1 Ne dxy 12 0.339363 1 Ne dxz + 14 0.286821 1 Ne dyz + + Vector 11 Occ=0.000000D+00 E= 2.595088D+00 + MO Center= -2.0D-18, -1.9D-16, -2.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.642519 1 Ne dyz 11 -0.279516 1 Ne dxy + 12 -0.280583 1 Ne dxz 15 0.191940 1 Ne dzz + 10 -0.189182 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 2.595088D+00 + MO Center= 1.4D-16, 5.2D-18, 4.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.663777 1 Ne dxz 11 -0.365161 1 Ne dxy + 14 0.235928 1 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.595088D+00 + MO Center= -2.0D-16, -1.8D-17, -1.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.911475 1 Ne dxx 15 -0.730459 1 Ne dzz + 14 0.394132 1 Ne dyz 11 0.194752 1 Ne dxy + 13 -0.181016 1 Ne dyy + + Vector 14 Occ=0.000000D+00 E= 2.595088D+00 + MO Center= 2.4D-17, -2.6D-17, -2.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.976114 1 Ne dyy 15 -0.647852 1 Ne dzz + 10 -0.328262 1 Ne dxx 12 0.159597 1 Ne dxz + + Vector 15 Occ=0.000000D+00 E= 4.754664D+00 + MO Center= 8.8D-18, -1.8D-17, -1.8D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.652709 1 Ne s 10 -1.416791 1 Ne dxx + 13 -1.416791 1 Ne dyy 15 -1.416791 1 Ne dzz + 1 -0.439109 1 Ne s 2 0.391312 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 6 9 13 + overlap 1.000 1.000 0.754 0.827 0.680 0.716 0.825 0.687 1.000 0.793 + alpha 11 12 13 14 15 + beta 11 12 12 14 15 + overlap 0.777 0.779 0.540 0.695 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.16E-4 2.16E-4 2.17E-4 4.33E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.90E-2 2.00E-2 1.91E-2 1.91E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.70E-2 5.90E-2 6.10E-2 6.18E-2 6.18E-2 6.18E-2 1.24E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 8.00E-3 9.50E-3 1.20E-2 9.66E-3 9.84E-3 1.03E-2 2.05E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 9.00E-3 1.10E-2 1.40E-2 1.21E-2 1.25E-2 1.29E-2 2.59E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 4.00E-3 5.75E-3 7.00E-3 5.90E-3 6.18E-3 6.40E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.20E-2 1.47E-2 1.70E-2 1.33E-2 1.39E-2 1.45E-2 2.91E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.15E-4 5.16E-4 5.16E-4 4.69E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.71E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 9.04E-4 9.06E-4 9.09E-4 9.09E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 3.17E-3 3.17E-3 3.17E-3 6.34E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.70E-2 5.90E-2 6.10E-2 6.24E-2 6.24E-2 6.24E-2 1.25E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 2.25E-3 3.00E-3 1.88E-3 1.94E-3 1.97E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 6.75E-3 9.00E-3 8.33E-3 8.34E-3 8.34E-3 8.34E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.70E-2 9.57E-2 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 9.30E-2 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.250000 + 2 F F T F F 0.000000 0.769080 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F T T 0.000000 0.750000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -29991,12 +52720,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + Slater Exchange Functional 0.769 local + S12h(GGA-part) Exchange Functional 0.750 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -30008,7 +52741,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -30023,7 +52756,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -30032,24 +52765,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.25000000 Hartree-Fock Exchange - 1.00000000 S12h (M Swart, Chem.Phys.Lett. (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.37705816 C8 coefficient - 1.07735222 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -30058,165 +52779,409 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 11.8 + Time prior to 1st pass: 11.8 - Time after variat. SCF: 58.8 - Time prior to 1st pass: 58.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9113367913 -1.29D+02 3.94D-03 2.88D-02 58.9 - d= 0,ls=0.0,diis 2 -128.9116008111 -2.64D-04 2.35D-03 3.22D-03 59.0 - d= 0,ls=0.0,diis 3 -128.9117233337 -1.23D-04 9.69D-04 1.46D-03 59.1 - d= 0,ls=0.0,diis 4 -128.9118290231 -1.06D-04 5.70D-06 5.75D-08 59.2 - d= 0,ls=0.0,diis 5 -128.9118290270 -3.95D-09 2.16D-08 4.27D-13 59.3 + d= 0,ls=0.0,diis 1 -128.9113367908 -1.29D+02 1.97D-03 7.19D-03 11.8 + 1.97D-03 7.19D-03 + d= 0,ls=0.0,diis 2 -128.9116008106 -2.64D-04 1.18D-03 8.06D-04 11.9 + 1.18D-03 8.06D-04 + d= 0,ls=0.0,diis 3 -128.9117233335 -1.23D-04 4.85D-04 3.66D-04 11.9 + 4.85D-04 3.66D-04 + d= 0,ls=0.0,diis 4 -128.9118290229 -1.06D-04 2.85D-06 1.44D-08 11.9 + 2.85D-06 1.44D-08 + d= 0,ls=0.0,diis 5 -128.9118290269 -3.95D-09 1.08D-08 1.07D-13 11.9 + 1.08D-08 1.07D-13 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -128.911829027033 - One electron energy = -182.423911405706 - Coulomb energy = 65.963359055078 - Exchange-Corr. energy = -12.451276676405 + Total DFT energy = -128.911829026859 + One electron energy = -182.423911405588 + Coulomb energy = 65.963359055132 + Exchange-Corr. energy = -12.451276676403 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999377872 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.106285D+01 - MO Center= 9.4D-19, -4.0D-18, -1.5D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.106285D+01 + MO Center= -2.4D-18, -4.3D-18, -9.8D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999692 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.494979D+00 - MO Center= -5.8D-18, 1.2D-17, 2.1D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.494979D+00 + MO Center= 6.1D-17, 2.0D-18, 2.6D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.574754 1 Ne s 3 0.509648 1 Ne s 1 -0.258923 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-5.840033D-01 - MO Center= -1.1D-17, 4.4D-17, 5.4D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-5.840033D-01 + MO Center= -3.5D-17, 7.8D-17, -5.5D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.783876 1 Ne pz 9 0.322812 1 Ne pz - 4 0.156236 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-5.840033D-01 - MO Center= -4.5D-17, 2.2D-17, -1.6D-17, r^2= 3.5D-01 + 6 0.723359 1 Ne pz 5 -0.347371 1 Ne py + 9 0.297890 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-5.840033D-01 + MO Center= -3.1D-17, -4.0D-17, -1.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.798414 1 Ne py 8 0.328799 1 Ne py - - Vector 5 Occ=2.000000D+00 E=-5.840033D-01 - MO Center= -5.2D-17, -1.5D-17, 1.3D-17, r^2= 3.5D-01 + 5 0.691147 1 Ne py 6 0.346450 1 Ne pz + 8 0.284625 1 Ne py 4 0.220198 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-5.840033D-01 + MO Center= -3.9D-17, -3.8D-17, 6.6D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.786705 1 Ne px 7 0.323977 1 Ne px - 6 -0.160894 1 Ne pz - + 4 0.771639 1 Ne px 7 0.317773 1 Ne px + 5 -0.218741 1 Ne py + Vector 6 Occ=0.000000D+00 E= 8.492779D-01 - MO Center= 1.0D-17, 3.7D-17, -2.2D-16, r^2= 1.1D+00 + MO Center= -2.8D-17, 1.1D-17, 2.4D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.035284 1 Ne pz 6 -0.758128 1 Ne pz - 8 -0.271170 1 Ne py 5 0.198575 1 Ne py - + 8 1.063848 1 Ne py 5 -0.779045 1 Ne py + Vector 7 Occ=0.000000D+00 E= 8.492779D-01 - MO Center= 5.4D-16, -4.6D-16, -2.3D-16, r^2= 1.1D+00 + MO Center= 2.3D-17, 3.4D-17, 3.0D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.784130 1 Ne px 8 -0.688055 1 Ne py - 4 -0.574210 1 Ne px 5 0.503855 1 Ne py - 9 -0.262338 1 Ne pz 6 0.192107 1 Ne pz - + 7 1.069182 1 Ne px 4 -0.782950 1 Ne px + Vector 8 Occ=0.000000D+00 E= 8.492779D-01 - MO Center= -3.2D-17, -5.0D-18, -2.8D-17, r^2= 1.1D+00 + MO Center= 3.8D-17, 7.5D-17, -5.6D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.781120 1 Ne py 7 0.728345 1 Ne px - 5 -0.572006 1 Ne py 4 -0.533359 1 Ne px - + 9 1.067927 1 Ne pz 6 -0.782031 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.109220D+00 - MO Center= -5.5D-16, 3.7D-16, 3.3D-16, r^2= 9.3D-01 + MO Center= -4.3D-17, -8.4D-17, 5.6D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.636032 1 Ne s 2 -1.474067 1 Ne s 10 -0.552562 1 Ne dxx 13 -0.552562 1 Ne dyy 15 -0.552562 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.695149D+00 - MO Center= -3.6D-17, 4.9D-17, 1.0D-17, r^2= 4.1D-01 + MO Center= -1.7D-17, -1.7D-16, 1.2D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.685446 1 Ne dxy 14 0.254550 1 Ne dyz - 12 0.232823 1 Ne dxz - + 11 1.179775 1 Ne dxy 14 0.953062 1 Ne dyz + 12 -0.750801 1 Ne dxz 10 0.204505 1 Ne dxx + 13 -0.153815 1 Ne dyy + Vector 11 Occ=0.000000D+00 E= 2.695149D+00 - MO Center= 2.3D-17, -2.8D-17, 3.0D-16, r^2= 4.1D-01 + MO Center= -3.8D-17, -8.5D-18, -1.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.660768 1 Ne dxz 14 0.283766 1 Ne dyz - 11 -0.233431 1 Ne dxy 15 0.175199 1 Ne dzz - + 10 0.871256 1 Ne dxx 13 -0.808185 1 Ne dyy + 12 0.307518 1 Ne dxz 14 -0.235594 1 Ne dyz + Vector 12 Occ=0.000000D+00 E= 2.695149D+00 - MO Center= -5.8D-17, 1.3D-16, 7.6D-17, r^2= 4.1D-01 + MO Center= -6.8D-18, -4.4D-18, -6.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.553184 1 Ne dyz 12 -0.403916 1 Ne dxz - 15 0.365835 1 Ne dzz 10 -0.237528 1 Ne dxx - + 12 1.279287 1 Ne dxz 14 1.140262 1 Ne dyz + Vector 13 Occ=0.000000D+00 E= 2.695149D+00 - MO Center= 3.8D-17, -4.5D-17, 4.1D-17, r^2= 4.1D-01 + MO Center= 5.3D-17, -2.4D-17, -9.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.834512 1 Ne dzz 10 -0.720784 1 Ne dxx - 14 -0.651735 1 Ne dyz 11 0.306175 1 Ne dxy - 12 -0.154107 1 Ne dxz - + 11 1.092317 1 Ne dxy 14 -0.824348 1 Ne dyz + 12 0.666407 1 Ne dxz 15 -0.462480 1 Ne dzz + 13 0.333138 1 Ne dyy + Vector 14 Occ=0.000000D+00 E= 2.695149D+00 - MO Center= 1.6D-17, -2.2D-16, 1.9D-17, r^2= 4.1D-01 + MO Center= 5.5D-17, -4.9D-17, 1.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.984782 1 Ne dyy 10 -0.626859 1 Ne dxx - 15 -0.357922 1 Ne dzz - + 15 0.874338 1 Ne dzz 11 0.623455 1 Ne dxy + 12 0.510937 1 Ne dxz 13 -0.447519 1 Ne dyy + 10 -0.426819 1 Ne dxx 14 -0.237529 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 4.894317D+00 - MO Center= 1.2D-17, 2.9D-18, 1.4D-17, r^2= 5.6D-01 + MO Center= 4.3D-17, 3.5D-18, 1.1D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.639551 1 Ne s 10 -1.413942 1 Ne dxx 13 -1.413942 1 Ne dyy 15 -1.413942 1 Ne dzz 1 -0.438953 1 Ne s 2 0.399478 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.106285D+01 + MO Center= -8.1D-18, 8.3D-19, 2.5D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999692 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.494979D+00 + MO Center= 7.6D-17, 4.1D-17, -1.7D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.574754 1 Ne s 3 0.509648 1 Ne s + 1 -0.258923 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-5.840033D-01 + MO Center= -1.6D-17, -1.3D-17, -4.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.586373 1 Ne pz 5 0.505177 1 Ne py + 9 0.241477 1 Ne pz 4 0.217166 1 Ne px + 8 0.208040 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-5.840033D-01 + MO Center= -4.6D-17, 5.2D-17, 1.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.622448 1 Ne py 6 -0.444964 1 Ne pz + 8 0.256334 1 Ne py 4 -0.246503 1 Ne px + 9 -0.183243 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-5.840033D-01 + MO Center= -6.5D-17, 3.1D-17, 9.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.733671 1 Ne px 6 -0.323067 1 Ne pz + 7 0.302137 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 8.492779D-01 + MO Center= 3.3D-17, -3.9D-16, 5.0D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.053355 1 Ne py 5 -0.771360 1 Ne py + 7 -0.165410 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 8.492779D-01 + MO Center= -2.6D-17, -1.7D-17, -2.0D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.043087 1 Ne pz 6 -0.763842 1 Ne pz + 7 -0.241915 1 Ne px 4 0.177151 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.492779D-01 + MO Center= 5.1D-16, 5.9D-17, 9.9D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.034997 1 Ne px 4 -0.757917 1 Ne px + 9 0.221100 1 Ne pz 8 0.192348 1 Ne py + 6 -0.161909 1 Ne pz + + Vector 9 Occ=0.000000D+00 E= 1.109220D+00 + MO Center= -5.4D-16, 2.4D-16, 6.4D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.636032 1 Ne s 2 -1.474067 1 Ne s + 10 -0.552562 1 Ne dxx 13 -0.552562 1 Ne dyy + 15 -0.552562 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.695149D+00 + MO Center= 4.2D-17, 1.8D-17, 9.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.215551 1 Ne dxz 14 -1.035191 1 Ne dyz + 11 0.350972 1 Ne dxy 15 -0.297099 1 Ne dzz + 10 0.273880 1 Ne dxx + + Vector 11 Occ=0.000000D+00 E= 2.695149D+00 + MO Center= 3.9D-17, 1.2D-16, 9.5D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.532697 1 Ne dxy 14 0.777495 1 Ne dyz + + Vector 12 Occ=0.000000D+00 E= 2.695149D+00 + MO Center= 7.6D-17, 7.1D-18, 2.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.829415 1 Ne dzz 10 -0.744591 1 Ne dxx + 12 0.701197 1 Ne dxz + + Vector 13 Occ=0.000000D+00 E= 2.695149D+00 + MO Center= -3.0D-17, 7.4D-17, 5.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.949631 1 Ne dyz 12 0.830174 1 Ne dxz + 13 0.588024 1 Ne dyy 11 -0.564727 1 Ne dxy + 15 -0.408881 1 Ne dzz 10 -0.179143 1 Ne dxx + + Vector 14 Occ=0.000000D+00 E= 2.695149D+00 + MO Center= 5.9D-17, 3.5D-17, -6.8D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.803849 1 Ne dyy 14 -0.649413 1 Ne dyz + 10 -0.575553 1 Ne dxx 12 -0.565078 1 Ne dxz + 11 0.447036 1 Ne dxy 15 -0.228296 1 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.894317D+00 + MO Center= -1.5D-17, 3.2D-18, 2.0D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.639551 1 Ne s 10 -1.413942 1 Ne dxx + 13 -1.413942 1 Ne dyy 15 -1.413942 1 Ne dzz + 1 -0.438953 1 Ne s 2 0.399478 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 8 7 9 11 + overlap 1.000 1.000 0.814 0.929 0.883 0.939 0.947 0.964 1.000 0.828 + alpha 11 12 13 14 15 + beta 14 13 10 12 15 + overlap 0.784 0.807 0.803 0.861 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.14E-4 2.15E-4 2.17E-4 4.33E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.75E-2 1.80E-2 1.90E-2 1.90E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.70E-2 5.80E-2 5.90E-2 6.14E-2 6.14E-2 6.14E-2 1.23E-2 0.0 0.0 0.0 +dft:xcrho 25 42 55 8.00E-3 9.50E-3 1.10E-2 9.67E-3 9.87E-3 1.03E-2 1.87E-4 0.0 0.0 0.0 +dft:tabcd 25 42 55 1.20E-2 1.27E-2 1.40E-2 1.21E-2 1.25E-2 1.30E-2 2.36E-4 0.0 0.0 0.0 +dft:ebf 25 42 55 4.00E-3 6.25E-3 7.00E-3 5.95E-3 6.17E-3 6.39E-3 1.16E-4 0.0 0.0 0.0 +dft:excf 25 42 55 1.30E-2 1.42E-2 1.60E-2 1.35E-2 1.39E-2 1.43E-2 2.60E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.22E-4 5.23E-4 5.24E-4 4.76E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.77E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 8.95E-4 8.96E-4 8.98E-4 8.98E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 3.14E-3 3.14E-3 3.14E-3 6.28E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.80E-2 5.90E-2 6.00E-2 6.20E-2 6.20E-2 6.20E-2 1.24E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.00E-3 1.00E-3 1.86E-3 1.92E-3 1.95E-3 2.56E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 5.75E-3 8.00E-3 8.00E-3 8.01E-3 8.01E-3 8.01E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.20E-2 9.50E-2 9.90E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 +dft:total 1 1 1 0.10 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F T T T 0.000000 1.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -30234,12 +53199,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA Method XC Functional + SOGGA gradient correction 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -30251,7 +53218,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -30266,7 +53233,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -30275,17 +53242,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -30294,171 +53256,419 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 11.9 + Time prior to 1st pass: 11.9 - Time after variat. SCF: 59.3 - Time prior to 1st pass: 59.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.4232148022 -1.28D+02 8.31D-03 1.41D-01 59.4 - d= 0,ls=0.0,diis 2 -128.4236954228 -4.81D-04 6.60D-03 2.22D-02 59.5 - d= 0,ls=0.0,diis 3 -128.4242869661 -5.92D-04 2.93D-03 1.35D-02 59.6 - d= 0,ls=0.0,diis 4 -128.4252635842 -9.77D-04 9.44D-06 1.46D-07 59.7 - d= 0,ls=0.0,diis 5 -128.4252635946 -1.04D-08 7.71D-08 1.07D-11 59.8 + d= 0,ls=0.0,diis 1 -128.4232148017 -1.28D+02 4.16D-03 3.54D-02 11.9 + 4.16D-03 3.54D-02 + d= 0,ls=0.0,diis 2 -128.4236954223 -4.81D-04 3.30D-03 5.55D-03 12.0 + 3.30D-03 5.55D-03 + d= 0,ls=0.0,diis 3 -128.4242869659 -5.92D-04 1.47D-03 3.38D-03 12.0 + 1.47D-03 3.38D-03 + d= 0,ls=0.0,diis 4 -128.4252635840 -9.77D-04 4.72D-06 3.66D-08 12.0 + 4.72D-06 3.66D-08 + d= 0,ls=0.0,diis 5 -128.4252635944 -1.04D-08 3.85D-08 2.67D-12 12.0 + 3.85D-08 2.67D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.425263594628 - One electron energy = -182.286035434977 - Coulomb energy = 65.800556027406 - Exchange-Corr. energy = -11.939784187058 + Total DFT energy = -128.425263594435 + One electron energy = -182.286035434518 + Coulomb energy = 65.800556027071 + Exchange-Corr. energy = -11.939784186988 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999370262 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.038602D+01 - MO Center= -2.3D-18, -2.5D-19, -5.8D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.038602D+01 + MO Center= 3.1D-18, 4.7D-18, -5.9D-21, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.998554 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.313877D+00 - MO Center= 1.9D-17, 2.6D-17, 1.2D-16, r^2= 2.8D-01 + + Vector 2 Occ=1.000000D+00 E=-1.313877D+00 + MO Center= 6.1D-17, -5.4D-17, 3.0D-17, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.564164 1 Ne s 3 0.523446 1 Ne s 1 -0.259452 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-4.754942D-01 - MO Center= 5.3D-17, -4.6D-17, -2.7D-17, r^2= 3.6D-01 + + Vector 3 Occ=1.000000D+00 E=-4.754942D-01 + MO Center= 2.8D-17, -6.9D-18, -2.5D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.709428 1 Ne py 4 -0.356047 1 Ne px - 8 0.294462 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-4.754942D-01 - MO Center= -9.1D-17, -5.1D-17, -7.0D-17, r^2= 3.6D-01 + 6 0.729351 1 Ne pz 9 0.302732 1 Ne pz + 5 0.275166 1 Ne py 4 0.190174 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-4.754942D-01 + MO Center= -1.1D-17, 1.8D-17, 2.0D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.613945 1 Ne px 6 0.461747 1 Ne pz - 7 0.254830 1 Ne px 5 0.231727 1 Ne py - 9 0.191657 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-4.754942D-01 - MO Center= 2.2D-17, 1.7D-17, -2.9D-17, r^2= 3.6D-01 + 5 0.718012 1 Ne py 6 -0.315233 1 Ne pz + 8 0.298025 1 Ne py 4 0.170067 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-4.754942D-01 + MO Center= -7.8D-17, 7.3D-17, 2.6D-18, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.645637 1 Ne pz 4 -0.374350 1 Ne px - 5 -0.294704 1 Ne py 9 0.267985 1 Ne pz - 7 -0.155381 1 Ne px - + 4 0.760754 1 Ne px 7 0.315766 1 Ne px + 5 -0.229299 1 Ne py + Vector 6 Occ=0.000000D+00 E= 7.918231D-01 - MO Center= 2.1D-16, 2.3D-16, 1.7D-16, r^2= 1.1D+00 + MO Center= 1.2D-16, 2.2D-16, -4.1D-18, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.648319 1 Ne px 8 0.641059 1 Ne py - 9 0.569644 1 Ne pz 4 -0.475934 1 Ne px - 5 -0.470605 1 Ne py 6 -0.418179 1 Ne pz - + 8 0.936743 1 Ne py 5 -0.687667 1 Ne py + 7 0.525579 1 Ne px 4 -0.385830 1 Ne px + Vector 7 Occ=0.000000D+00 E= 7.918231D-01 - MO Center= -1.1D-16, 3.2D-17, -4.2D-18, r^2= 1.1D+00 + MO Center= 3.6D-16, -2.0D-16, -1.8D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.783272 1 Ne px 8 -0.733406 1 Ne py - 4 -0.575004 1 Ne px 5 0.538397 1 Ne py - + 7 0.886876 1 Ne px 4 -0.651060 1 Ne px + 8 -0.479572 1 Ne py 9 -0.373136 1 Ne pz + 5 0.352056 1 Ne py 6 0.273921 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 7.918231D-01 - MO Center= -4.2D-17, -7.9D-17, 8.3D-17, r^2= 1.1D+00 + MO Center= 6.8D-17, -8.0D-17, 2.5D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.909343 1 Ne pz 6 -0.667553 1 Ne pz - 8 -0.454893 1 Ne py 7 -0.349194 1 Ne px - 5 0.333939 1 Ne py 4 0.256345 1 Ne px - + 9 1.007219 1 Ne pz 6 -0.739404 1 Ne pz + 7 0.304937 1 Ne px 4 -0.223856 1 Ne px + 8 -0.219754 1 Ne py 5 0.161323 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.058892D+00 - MO Center= 6.5D-17, -1.7D-16, -3.5D-16, r^2= 9.2D-01 + MO Center= -4.9D-16, 7.4D-18, -3.1D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.612692 1 Ne s 2 -1.480866 1 Ne s 10 -0.541987 1 Ne dxx 13 -0.541987 1 Ne dyy 15 -0.541987 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.598660D+00 - MO Center= -2.2D-16, 1.7D-16, 5.0D-18, r^2= 4.1D-01 + MO Center= -1.0D-16, -1.7D-17, 6.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.590171 1 Ne dxy 12 0.538844 1 Ne dxz - 14 0.267737 1 Ne dyz 15 0.186294 1 Ne dzz - + 12 -0.788087 1 Ne dxz 11 0.765181 1 Ne dxy + 13 -0.655129 1 Ne dyy 14 0.557079 1 Ne dyz + 10 0.548641 1 Ne dxx + Vector 11 Occ=0.000000D+00 E= 2.598660D+00 - MO Center= 2.2D-16, 2.1D-16, 9.7D-17, r^2= 4.1D-01 + MO Center= 8.2D-17, -6.9D-17, 1.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.876803 1 Ne dxx 13 -0.707181 1 Ne dyy - 14 -0.629109 1 Ne dyz 15 -0.169622 1 Ne dzz - + 11 0.936753 1 Ne dxy 14 0.845541 1 Ne dyz + 10 -0.621668 1 Ne dxx 13 0.533785 1 Ne dyy + 12 -0.222062 1 Ne dxz + Vector 12 Occ=0.000000D+00 E= 2.598660D+00 - MO Center= -6.7D-17, -2.0D-17, 1.8D-16, r^2= 4.1D-01 + MO Center= -3.8D-17, -3.0D-17, 2.1D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.408432 1 Ne dxz 14 -0.866056 1 Ne dyz - 11 -0.285533 1 Ne dxy 13 0.243004 1 Ne dyy - 10 -0.165045 1 Ne dxx - + 14 1.388092 1 Ne dyz 11 -0.753734 1 Ne dxy + 12 0.654585 1 Ne dxz 10 0.150113 1 Ne dxx + Vector 13 Occ=0.000000D+00 E= 2.598660D+00 - MO Center= 6.0D-18, -1.1D-16, 2.5D-17, r^2= 4.1D-01 + MO Center= 4.6D-17, 3.7D-17, -1.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.213247 1 Ne dyz 12 0.687261 1 Ne dxz - 15 -0.548996 1 Ne dzz 10 0.420472 1 Ne dxx - 11 -0.257452 1 Ne dxy - + 15 0.916842 1 Ne dzz 10 -0.538253 1 Ne dxx + 11 -0.537406 1 Ne dxy 12 -0.404577 1 Ne dxz + 13 -0.378588 1 Ne dyy + Vector 14 Occ=0.000000D+00 E= 2.598660D+00 - MO Center= 1.9D-17, 1.9D-17, 9.2D-17, r^2= 4.1D-01 + MO Center= 1.0D-17, -3.6D-17, -4.2D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.793126 1 Ne dzz 13 -0.638459 1 Ne dyy - 11 -0.564009 1 Ne dxy 14 0.557241 1 Ne dyz - 12 0.500175 1 Ne dxz 10 -0.154667 1 Ne dxx - + 12 1.318121 1 Ne dxz 11 0.824664 1 Ne dxy + 15 0.373598 1 Ne dzz 13 -0.357136 1 Ne dyy + 14 -0.218402 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 4.758575D+00 - MO Center= -3.4D-18, -1.3D-17, 3.9D-17, r^2= 5.6D-01 + MO Center= 1.8D-17, -3.9D-18, -1.3D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.659985 1 Ne s 10 -1.418038 1 Ne dxx 13 -1.418038 1 Ne dyy 15 -1.418038 1 Ne dzz 1 -0.441152 1 Ne s 2 0.389255 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.038602D+01 + MO Center= -1.7D-18, 3.1D-18, 8.1D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998554 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.313877D+00 + MO Center= 1.7D-17, -5.9D-17, -5.4D-17, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.564164 1 Ne s 3 0.523446 1 Ne s + 1 -0.259452 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-4.754942D-01 + MO Center= -7.5D-18, -4.1D-17, 1.5D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.656122 1 Ne py 4 0.386763 1 Ne px + 8 0.272336 1 Ne py 6 -0.252497 1 Ne pz + 7 0.160534 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-4.754942D-01 + MO Center= -4.5D-17, 6.9D-18, 2.5D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.589700 1 Ne px 5 -0.459670 1 Ne py + 6 -0.291193 1 Ne pz 7 0.244767 1 Ne px + 8 -0.190795 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-4.754942D-01 + MO Center= 8.6D-17, 2.4D-17, 4.1D-18, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.703767 1 Ne pz 4 0.382759 1 Ne px + 9 0.292112 1 Ne pz 7 0.158872 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 7.918231D-01 + MO Center= 1.7D-16, 1.9D-16, -6.1D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.874540 1 Ne py 5 -0.642004 1 Ne py + 7 0.540846 1 Ne px 4 -0.397038 1 Ne px + 9 -0.313742 1 Ne pz 6 0.230319 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 7.918231D-01 + MO Center= -1.9D-16, 3.6D-16, 6.8D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.956733 1 Ne pz 6 -0.702342 1 Ne pz + 8 0.455495 1 Ne py 5 -0.334381 1 Ne py + 7 -0.181534 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 7.918231D-01 + MO Center= 9.5D-16, -4.0D-16, 4.1D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.911208 1 Ne px 4 -0.668922 1 Ne px + 8 -0.428337 1 Ne py 9 0.376825 1 Ne pz + 5 0.314444 1 Ne py 6 -0.276629 1 Ne pz + + Vector 9 Occ=0.000000D+00 E= 1.058892D+00 + MO Center= -8.8D-16, -9.0D-17, -8.1D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.612692 1 Ne s 2 -1.480866 1 Ne s + 10 -0.541987 1 Ne dxx 13 -0.541987 1 Ne dyy + 15 -0.541987 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.598660D+00 + MO Center= 5.8D-17, -7.9D-18, -1.5D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.662018 1 Ne dxz 11 0.369330 1 Ne dxy + 14 0.305490 1 Ne dyz + + Vector 11 Occ=0.000000D+00 E= 2.598660D+00 + MO Center= -7.3D-17, 7.3D-17, 4.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.112119 1 Ne dxy 13 -0.662653 1 Ne dyy + 15 0.532701 1 Ne dzz 14 0.383668 1 Ne dyz + 12 -0.369402 1 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.598660D+00 + MO Center= 4.5D-17, -1.0D-16, -5.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.392465 1 Ne dyz 10 -0.556334 1 Ne dxx + 13 0.429478 1 Ne dyy 12 -0.200560 1 Ne dxz + + Vector 13 Occ=0.000000D+00 E= 2.598660D+00 + MO Center= 3.1D-17, 1.2D-16, -1.2D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.162504 1 Ne dxy 15 -0.709752 1 Ne dzz + 13 0.501591 1 Ne dyy 12 -0.225098 1 Ne dxz + 10 0.208161 1 Ne dxx + + Vector 14 Occ=0.000000D+00 E= 2.598660D+00 + MO Center= -8.5D-17, 5.0D-17, -1.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.905508 1 Ne dyz 10 0.792965 1 Ne dxx + 11 -0.524079 1 Ne dxy 15 -0.443034 1 Ne dzz + 13 -0.349931 1 Ne dyy + + Vector 15 Occ=0.000000D+00 E= 4.758575D+00 + MO Center= -2.1D-17, -1.7D-17, -3.8D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.659985 1 Ne s 10 -1.418038 1 Ne dxx + 13 -1.418038 1 Ne dyy 15 -1.418038 1 Ne dzz + 1 -0.441152 1 Ne s 2 0.389255 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 7 9 11 + overlap 1.000 1.000 0.930 0.958 0.911 0.942 0.755 0.699 1.000 0.827 + alpha 11 12 13 14 15 + beta 12 14 13 10 15 + overlap 0.790 0.645 0.813 0.823 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.14E-4 2.15E-4 2.16E-4 4.32E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.90E-2 6.02E-2 6.10E-2 6.13E-2 6.13E-2 6.13E-2 1.23E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 8.00E-3 1.00E-2 1.10E-2 9.65E-3 9.87E-3 1.03E-2 2.06E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.20E-2 1.25E-2 1.30E-2 1.23E-2 1.25E-2 1.29E-2 2.58E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 4.00E-3 6.00E-3 8.00E-3 6.11E-3 6.21E-3 6.35E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.10E-2 1.35E-2 1.60E-2 1.36E-2 1.40E-2 1.46E-2 2.91E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.15E-4 5.16E-4 5.17E-4 4.70E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.75E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.80E-4 8.82E-4 8.84E-4 8.84E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 3.16E-3 3.16E-3 3.16E-3 6.32E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.90E-2 6.02E-2 6.10E-2 6.19E-2 6.19E-2 6.19E-2 1.24E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.75E-3 2.00E-3 1.87E-3 1.92E-3 1.95E-3 2.56E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.00E-3 8.00E-3 8.20E-3 8.24E-3 8.25E-3 8.25E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.70E-2 9.07E-2 9.50E-2 9.69E-2 9.69E-2 9.69E-2 9.69E-2 0.0 0.0 0.0 +dft:total 1 1 1 9.30E-2 9.90E-2 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 T T T T T 1.000000 1.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -30476,12 +53686,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA11 Method XC Functional + SOGGA11 gradient correction 1.000 + SOGGA11 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -30493,7 +53704,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -30508,7 +53719,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -30517,17 +53728,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA11 (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -30536,171 +53742,412 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 12.0 + Time prior to 1st pass: 12.0 - Time after variat. SCF: 59.9 - Time prior to 1st pass: 59.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9343481877 -1.29D+02 1.69D-03 1.16D-01 60.0 - d= 0,ls=0.0,diis 2 -128.9351642102 -8.16D-04 7.98D-04 2.30D-04 60.1 - d= 0,ls=0.0,diis 3 -128.9351487415 1.55D-05 4.92D-04 3.97D-04 60.2 - d= 0,ls=0.0,diis 4 -128.9351771775 -2.84D-05 7.91D-06 9.84D-08 60.3 - d= 0,ls=0.0,diis 5 -128.9351771849 -7.30D-09 1.91D-08 1.69D-13 60.4 + d= 0,ls=0.0,diis 1 -128.9343481821 -1.29D+02 8.43D-04 2.90D-02 12.0 + 8.43D-04 2.90D-02 + d= 0,ls=0.0,diis 2 -128.9351642045 -8.16D-04 3.99D-04 5.74D-05 12.1 + 3.99D-04 5.74D-05 + d= 0,ls=0.0,diis 3 -128.9351487413 1.55D-05 2.46D-04 9.93D-05 12.1 + 2.46D-04 9.93D-05 + d= 0,ls=0.0,diis 4 -128.9351771774 -2.84D-05 3.95D-06 2.46D-08 12.1 + 3.95D-06 2.46D-08 + d= 0,ls=0.0,diis 5 -128.9351771847 -7.30D-09 9.53D-09 4.23D-14 12.1 + 9.53D-09 4.23D-14 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.935177184851 - One electron energy = -182.528014929530 - Coulomb energy = 66.078956183813 - Exchange-Corr. energy = -12.486118439134 + Total DFT energy = -128.935177184659 + One electron energy = -182.528014928133 + Coulomb energy = 66.078956182393 + Exchange-Corr. energy = -12.486118438919 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999390726 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.051211D+01 - MO Center= -3.1D-18, 2.6D-18, -2.3D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.051211D+01 + MO Center= -3.3D-18, -3.4D-18, -1.0D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.998643 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.314354D+00 - MO Center= 9.9D-17, 1.2D-16, 1.7D-16, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.314354D+00 + MO Center= 8.0D-17, -6.9D-17, 4.1D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.577062 1 Ne s 3 0.499718 1 Ne s 1 -0.259125 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-4.836794D-01 - MO Center= 1.9D-17, -7.5D-17, 3.2D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-4.836794D-01 + MO Center= -4.5D-17, 3.5D-17, -1.6D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.620522 1 Ne py 6 -0.486934 1 Ne pz - 8 0.252104 1 Ne py 9 -0.197830 1 Ne pz - 4 -0.167587 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-4.836794D-01 - MO Center= -2.9D-16, -4.2D-17, 5.1D-17, r^2= 3.5D-01 + 5 0.617036 1 Ne py 4 -0.479142 1 Ne px + 8 0.250687 1 Ne py 6 -0.199819 1 Ne pz + 7 -0.194664 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-4.836794D-01 + MO Center= 8.5D-17, 4.7D-17, -6.9D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.787099 1 Ne px 7 0.319780 1 Ne px - 5 0.163918 1 Ne py - - Vector 5 Occ=2.000000D+00 E=-4.836794D-01 - MO Center= 3.4D-17, -1.4D-16, -2.7D-16, r^2= 3.5D-01 + 6 0.620142 1 Ne pz 4 -0.484626 1 Ne px + 9 0.251949 1 Ne pz 7 -0.196892 1 Ne px + 5 -0.175498 1 Ne py + + Vector 5 Occ=1.000000D+00 E=-4.836794D-01 + MO Center= -4.7D-17, -1.7D-17, 3.6D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.639757 1 Ne pz 5 0.488181 1 Ne py - 9 0.259918 1 Ne pz 8 0.198336 1 Ne py - + 5 0.488575 1 Ne py 6 0.475115 1 Ne pz + 4 0.431044 1 Ne px 8 0.198496 1 Ne py + 9 0.193028 1 Ne pz 7 0.175123 1 Ne px + Vector 6 Occ=0.000000D+00 E= 7.419426D-01 - MO Center= 3.4D-16, -1.2D-16, -2.1D-16, r^2= 1.1D+00 + MO Center= 2.4D-16, -1.3D-16, -3.9D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.910578 1 Ne px 4 -0.663984 1 Ne px - 9 -0.433695 1 Ne pz 8 -0.376987 1 Ne py - 6 0.316246 1 Ne pz 5 0.274895 1 Ne py - + 7 0.888045 1 Ne px 4 -0.647553 1 Ne px + 8 -0.594504 1 Ne py 5 0.433506 1 Ne py + Vector 7 Occ=0.000000D+00 E= 7.419426D-01 - MO Center= 1.5D-15, 2.3D-15, 1.1D-15, r^2= 1.1D+00 + MO Center= -3.4D-16, -5.3D-16, 4.3D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.824319 1 Ne py 5 -0.601085 1 Ne py - 7 0.544957 1 Ne px 9 0.427647 1 Ne pz - 4 -0.397377 1 Ne px 6 -0.311836 1 Ne pz - + 8 0.897484 1 Ne py 5 -0.654436 1 Ne py + 7 0.591652 1 Ne px 4 -0.431427 1 Ne px + Vector 8 Occ=0.000000D+00 E= 7.419426D-01 - MO Center= 1.2D-16, -4.2D-16, 6.0D-16, r^2= 1.1D+00 + MO Center= 8.9D-17, 6.9D-18, 5.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.887913 1 Ne pz 6 -0.647457 1 Ne pz - 8 -0.581155 1 Ne py 5 0.423772 1 Ne py - 7 0.182297 1 Ne px - + 9 1.066876 1 Ne pz 6 -0.777955 1 Ne pz + Vector 9 Occ=0.000000D+00 E= 1.093557D+00 - MO Center= -1.7D-15, -1.6D-15, -1.5D-15, r^2= 9.3D-01 + MO Center= 5.4D-18, 6.4D-16, -4.7D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.632216 1 Ne s 2 -1.473620 1 Ne s 10 -0.549955 1 Ne dxx 13 -0.549955 1 Ne dyy 15 -0.549955 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.613192D+00 - MO Center= -9.6D-17, -5.5D-18, 2.1D-16, r^2= 4.1D-01 + MO Center= -1.1D-16, 7.4D-17, -8.6D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.271439 1 Ne dyz 12 0.964369 1 Ne dxz - 10 -0.361634 1 Ne dxx 15 0.281626 1 Ne dzz - + 13 0.951024 1 Ne dyy 10 -0.699540 1 Ne dxx + 15 -0.251485 1 Ne dzz 14 -0.236908 1 Ne dyz + 11 0.150312 1 Ne dxy + Vector 11 Occ=0.000000D+00 E= 2.613192D+00 - MO Center= -2.9D-17, 5.3D-17, -8.0D-17, r^2= 4.1D-01 + MO Center= -3.0D-17, 6.5D-17, 2.4D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -0.814311 1 Ne dyz 11 0.758783 1 Ne dxy - 15 0.675066 1 Ne dzz 10 -0.595044 1 Ne dxx - 12 0.358828 1 Ne dxz - + 14 1.498594 1 Ne dyz 12 0.803591 1 Ne dxz + 10 -0.167083 1 Ne dxx + Vector 12 Occ=0.000000D+00 E= 2.613192D+00 - MO Center= -1.2D-16, -2.8D-16, 1.5D-17, r^2= 4.1D-01 + MO Center= 2.1D-16, 2.4D-16, -6.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.867205 1 Ne dxy 13 0.847479 1 Ne dyy - 15 -0.567703 1 Ne dzz 10 -0.279777 1 Ne dxx - + 11 1.672337 1 Ne dxy 12 -0.418594 1 Ne dxz + Vector 13 Occ=0.000000D+00 E= 2.613192D+00 - MO Center= -1.6D-17, -7.7D-17, 1.1D-16, r^2= 4.1D-01 + MO Center= 6.1D-17, -5.6D-17, -1.2D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.986028 1 Ne dxy 12 -0.960691 1 Ne dxz - 14 0.832669 1 Ne dyz 13 -0.360349 1 Ne dyy - 15 0.254217 1 Ne dzz - + 12 1.456046 1 Ne dxz 14 -0.733481 1 Ne dyz + 11 0.399785 1 Ne dxy 10 0.237016 1 Ne dxx + 15 -0.176768 1 Ne dzz + Vector 14 Occ=0.000000D+00 E= 2.613192D+00 - MO Center= 5.6D-17, 9.6D-17, 1.8D-16, r^2= 4.1D-01 + MO Center= -1.7D-17, -4.8D-17, 1.8D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.008880 1 Ne dxz 11 0.824321 1 Ne dxy - 10 0.652384 1 Ne dxx 13 -0.372992 1 Ne dyy - 15 -0.279393 1 Ne dzz - + 15 0.941239 1 Ne dzz 10 -0.653070 1 Ne dxx + 14 -0.395160 1 Ne dyz 13 -0.288168 1 Ne dyy + 12 0.227517 1 Ne dxz + Vector 15 Occ=0.000000D+00 E= 4.766385D+00 - MO Center= -1.9D-17, -8.4D-18, 6.2D-18, r^2= 5.6D-01 + MO Center= 3.2D-17, -2.5D-17, -3.9D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.645260 1 Ne s 10 -1.414945 1 Ne dxx 13 -1.414945 1 Ne dyy 15 -1.414945 1 Ne dzz 1 -0.441210 1 Ne s 2 0.397764 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.051211D+01 + MO Center= -3.2D-18, -6.2D-19, -7.1D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998643 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.314354D+00 + MO Center= -2.4D-17, 8.1D-18, 1.9D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.577062 1 Ne s 3 0.499718 1 Ne s + 1 -0.259125 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-4.836794D-01 + MO Center= -1.6D-17, 5.1D-18, 5.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.590767 1 Ne py 4 0.542003 1 Ne px + 8 -0.240014 1 Ne py 7 0.220203 1 Ne px + + Vector 4 Occ=1.000000D+00 E=-4.836794D-01 + MO Center= 6.5D-17, 5.9D-17, 6.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.593928 1 Ne px 5 0.521569 1 Ne py + 7 0.241299 1 Ne px 8 0.211901 1 Ne py + 6 -0.159541 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-4.836794D-01 + MO Center= -2.3D-17, 3.2D-17, -1.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.785696 1 Ne pz 9 0.319210 1 Ne pz + 5 0.170877 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 7.419426D-01 + MO Center= -1.6D-16, -7.3D-18, 6.8D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.069683 1 Ne px 4 -0.780002 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 7.419426D-01 + MO Center= -1.9D-17, -4.6D-16, 3.5D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.884148 1 Ne py 5 -0.644711 1 Ne py + 9 -0.612778 1 Ne pz 6 0.446832 1 Ne pz + + Vector 8 Occ=0.000000D+00 E= 7.419426D-01 + MO Center= -3.2D-17, -2.0D-16, -2.7D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.877188 1 Ne pz 6 -0.639637 1 Ne pz + 8 0.613930 1 Ne py 5 -0.447671 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.093557D+00 + MO Center= 1.7D-16, 6.2D-16, 2.0D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.632216 1 Ne s 2 -1.473620 1 Ne s + 10 -0.549955 1 Ne dxx 13 -0.549955 1 Ne dyy + 15 -0.549955 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.613192D+00 + MO Center= -7.1D-18, 4.6D-17, -4.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.921132 1 Ne dxx 13 -0.634759 1 Ne dyy + 14 0.492475 1 Ne dyz 15 -0.286374 1 Ne dzz + 11 0.269284 1 Ne dxy + + Vector 11 Occ=0.000000D+00 E= 2.613192D+00 + MO Center= -3.8D-17, 6.3D-18, -9.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.280254 1 Ne dxy 12 -0.653725 1 Ne dxz + 14 0.515080 1 Ne dyz 15 0.459392 1 Ne dzz + 10 -0.323457 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 2.613192D+00 + MO Center= 3.1D-17, 4.4D-17, -9.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.424393 1 Ne dyz 13 0.499781 1 Ne dyy + 12 0.386787 1 Ne dxz 15 -0.381284 1 Ne dzz + + Vector 13 Occ=0.000000D+00 E= 2.613192D+00 + MO Center= -1.9D-17, -5.7D-17, 4.6D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.039581 1 Ne dxy 14 -0.680538 1 Ne dyz + 15 -0.663530 1 Ne dzz 13 0.488950 1 Ne dyy + 12 0.191039 1 Ne dxz 10 0.174580 1 Ne dxx + + Vector 14 Occ=0.000000D+00 E= 2.613192D+00 + MO Center= -5.2D-17, -2.8D-17, -3.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.538966 1 Ne dxz 11 0.452335 1 Ne dxy + 15 0.348281 1 Ne dzz 13 -0.299583 1 Ne dyy + + Vector 15 Occ=0.000000D+00 E= 4.766385D+00 + MO Center= -2.2D-17, 2.8D-17, 1.3D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.645260 1 Ne s 10 -1.414945 1 Ne dxx + 13 -1.414945 1 Ne dyy 15 -1.414945 1 Ne dzz + 1 -0.441210 1 Ne s 2 0.397764 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.6s wall: 0.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 0.987 0.736 0.743 0.847 0.694 0.810 1.000 0.813 + alpha 11 12 13 14 15 + beta 12 11 14 10 15 + overlap 0.812 0.844 0.773 0.537 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.12E-4 2.13E-4 2.14E-4 4.28E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.90E-2 1.90E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.20E-2 5.52E-2 5.70E-2 5.74E-2 5.74E-2 5.74E-2 1.15E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 9.00E-3 1.07E-2 1.30E-2 9.60E-3 9.88E-3 1.03E-2 2.06E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.00E-2 1.20E-2 1.30E-2 1.22E-2 1.26E-2 1.31E-2 2.61E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 4.00E-3 5.25E-3 7.00E-3 6.09E-3 6.18E-3 6.26E-3 1.25E-4 0.0 0.0 0.0 +dft:excf 30 42 50 7.00E-3 9.50E-3 1.10E-2 9.16E-3 9.42E-3 9.88E-3 1.98E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.15E-4 5.16E-4 5.19E-4 4.72E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.65E-5 3.77E-5 4.05E-5 8.11E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 8.91E-4 8.93E-4 8.94E-4 8.94E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.15E-3 3.15E-3 3.15E-3 6.30E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.20E-2 5.52E-2 5.70E-2 5.79E-2 5.79E-2 5.79E-2 1.16E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 1.88E-3 1.94E-3 1.96E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.50E-3 8.00E-3 7.92E-3 7.96E-3 7.97E-3 7.97E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.30E-2 8.62E-2 8.90E-2 9.27E-2 9.27E-2 9.27E-2 9.27E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.90E-2 9.37E-2 9.70E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.76D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.401500 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 T T T T T 1.000000 1.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -30718,12 +54165,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA11-X Method XC Functional + Hartree-Fock (Exact) Exchange 0.402 + SOGGA11-X gradient correction 1.000 + SOGGA11-X Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -30735,7 +54184,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -30750,7 +54199,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -30759,18 +54208,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.40150000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -30779,173 +54222,409 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 12.1 + Time prior to 1st pass: 12.1 - Time after variat. SCF: 60.4 - Time prior to 1st pass: 60.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9026420771 -1.29D+02 4.62D-03 1.35D-02 60.5 - d= 0,ls=0.0,diis 2 -128.9029317520 -2.90D-04 1.98D-03 4.18D-03 60.6 - d= 0,ls=0.0,diis 3 -128.9031960418 -2.64D-04 4.45D-04 2.91D-04 60.7 - d= 0,ls=0.0,diis 4 -128.9032171546 -2.11D-05 6.39D-06 8.17D-08 60.8 - d= 0,ls=0.0,diis 5 -128.9032171597 -5.12D-09 1.06D-07 5.66D-12 61.0 + d= 0,ls=0.0,diis 1 -128.9026420763 -1.29D+02 2.31D-03 3.38D-03 12.1 + 2.31D-03 3.38D-03 + d= 0,ls=0.0,diis 2 -128.9029317511 -2.90D-04 9.90D-04 1.04D-03 12.1 + 9.90D-04 1.04D-03 + d= 0,ls=0.0,diis 3 -128.9031960416 -2.64D-04 2.22D-04 7.28D-05 12.2 + 2.22D-04 7.28D-05 + d= 0,ls=0.0,diis 4 -128.9032171544 -2.11D-05 3.19D-06 2.04D-08 12.2 + 3.19D-06 2.04D-08 + d= 0,ls=0.0,diis 5 -128.9032171595 -5.12D-09 5.32D-08 1.42D-12 12.2 + 5.32D-08 1.42D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.903217159691 - One electron energy = -182.378805916733 - Coulomb energy = 65.913497260777 - Exchange-Corr. energy = -12.437908503734 + Total DFT energy = -128.903217159528 + One electron energy = -182.378805916622 + Coulomb energy = 65.913497260838 + Exchange-Corr. energy = -12.437908503744 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999372188 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.142028D+01 - MO Center= -6.2D-19, 4.5D-18, -2.4D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.142028D+01 + MO Center= -1.4D-18, -1.3D-18, 4.4D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000120 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.596407D+00 - MO Center= 2.1D-17, -2.3D-17, 3.4D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.596407D+00 + MO Center= 8.2D-17, 3.2D-17, -1.8D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.574444 1 Ne s 3 0.510927 1 Ne s 1 -0.258635 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-6.459468D-01 - MO Center= 1.1D-16, 8.7D-17, 4.7D-17, r^2= 3.6D-01 + + Vector 3 Occ=1.000000D+00 E=-6.459468D-01 + MO Center= 1.6D-17, 2.0D-17, 1.7D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.605925 1 Ne px 5 0.466635 1 Ne py - 7 0.251013 1 Ne px 6 0.243980 1 Ne pz - 8 0.193311 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-6.459468D-01 - MO Center= 2.8D-17, -2.4D-17, 7.6D-18, r^2= 3.6D-01 + 5 0.724779 1 Ne py 6 0.344017 1 Ne pz + 8 0.300250 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-6.459468D-01 + MO Center= 3.7D-18, -1.8D-17, 9.5D-19, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.751049 1 Ne pz 9 0.311133 1 Ne pz - 5 -0.266184 1 Ne py - - Vector 5 Occ=2.000000D+00 E=-6.459468D-01 - MO Center= 6.0D-18, -1.6D-17, 3.7D-17, r^2= 3.6D-01 + 6 0.685283 1 Ne pz 5 -0.314750 1 Ne py + 9 0.283889 1 Ne pz 4 -0.275206 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-6.459468D-01 + MO Center= -1.0D-16, 4.5D-17, -5.4D-17, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.596504 1 Ne py 4 -0.517478 1 Ne px - 8 0.247111 1 Ne py 7 -0.214373 1 Ne px - + 4 0.753600 1 Ne px 7 0.312190 1 Ne px + 6 0.237610 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 8.942961D-01 - MO Center= 6.2D-16, 2.3D-16, -6.3D-16, r^2= 1.1D+00 + MO Center= -1.4D-16, -1.5D-18, 9.8D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.734577 1 Ne pz 7 0.727521 1 Ne px - 6 0.538927 1 Ne pz 4 -0.533750 1 Ne px - 8 0.295313 1 Ne py 5 -0.216658 1 Ne py - + 7 0.942718 1 Ne px 4 -0.691631 1 Ne px + 9 -0.498593 1 Ne pz 6 0.365796 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 8.942961D-01 - MO Center= -8.3D-16, -8.8D-16, -1.1D-15, r^2= 1.1D+00 + MO Center= 3.7D-18, -1.8D-16, 9.4D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.762510 1 Ne pz 7 0.564535 1 Ne px - 6 -0.559420 1 Ne pz 8 0.505943 1 Ne py - 4 -0.414174 1 Ne px 5 -0.371188 1 Ne py - + 8 0.988561 1 Ne py 5 -0.725264 1 Ne py + 9 -0.415966 1 Ne pz 6 0.305176 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 8.942961D-01 - MO Center= -2.2D-16, 4.1D-16, -5.5D-17, r^2= 1.1D+00 + MO Center= 1.9D-16, 1.8D-16, 3.3D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.901616 1 Ne py 5 -0.661476 1 Ne py - 7 -0.555079 1 Ne px 4 0.407237 1 Ne px - 9 -0.187282 1 Ne pz - + 9 0.857016 1 Ne pz 6 -0.628755 1 Ne pz + 7 0.511434 1 Ne px 8 0.400073 1 Ne py + 4 -0.375216 1 Ne px 5 -0.293516 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.140377D+00 - MO Center= 4.8D-16, 3.6D-18, 1.6D-15, r^2= 9.3D-01 + MO Center= -1.6D-16, 3.0D-17, -5.2D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.636350 1 Ne s 2 -1.474154 1 Ne s 10 -0.552807 1 Ne dxx 13 -0.552807 1 Ne dyy 15 -0.552807 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.748842D+00 - MO Center= 7.3D-18, -7.2D-17, -6.4D-17, r^2= 4.1D-01 + MO Center= 6.4D-17, 1.1D-16, 2.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.820485 1 Ne dzz 12 0.630320 1 Ne dxz - 14 0.556027 1 Ne dyz 11 0.506848 1 Ne dxy - 13 -0.475530 1 Ne dyy 10 -0.344955 1 Ne dxx - + 14 1.194831 1 Ne dyz 11 1.046212 1 Ne dxy + 12 -0.675597 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.748842D+00 - MO Center= 1.6D-16, 1.7D-16, 3.5D-17, r^2= 4.1D-01 + MO Center= 3.7D-17, -3.4D-17, -1.6D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.420744 1 Ne dxy 12 0.612104 1 Ne dxz - 15 -0.445961 1 Ne dzz 10 0.269926 1 Ne dxx - 13 0.176035 1 Ne dyy - + 10 0.886435 1 Ne dxx 13 -0.686776 1 Ne dyy + 12 -0.397147 1 Ne dxz 11 0.357351 1 Ne dxy + 14 -0.346395 1 Ne dyz 15 -0.199660 1 Ne dzz + Vector 12 Occ=0.000000D+00 E= 2.748842D+00 - MO Center= -2.0D-16, 2.3D-16, -9.4D-17, r^2= 4.1D-01 + MO Center= -1.7D-16, -2.4D-17, -5.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.157101 1 Ne dyz 13 0.609690 1 Ne dyy - 12 -0.572291 1 Ne dxz 10 -0.502554 1 Ne dxx - 11 0.249161 1 Ne dxy - + 12 1.271812 1 Ne dxz 14 0.837759 1 Ne dyz + 15 -0.424451 1 Ne dzz 10 0.394181 1 Ne dxx + Vector 13 Occ=0.000000D+00 E= 2.748842D+00 - MO Center= 7.5D-17, -5.2D-17, -1.9D-17, r^2= 4.1D-01 + MO Center= 5.9D-18, 6.8D-18, -4.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.114681 1 Ne dxz 14 0.864816 1 Ne dyz - 11 -0.786594 1 Ne dxy 15 -0.331870 1 Ne dzz - 10 0.288855 1 Ne dxx - + 15 -0.729849 1 Ne dzz 14 -0.722601 1 Ne dyz + 11 0.714233 1 Ne dxy 13 0.668521 1 Ne dyy + Vector 14 Occ=0.000000D+00 E= 2.748842D+00 - MO Center= -1.5D-16, -1.2D-16, 1.6D-16, r^2= 4.1D-01 + MO Center= 2.7D-17, -3.2D-18, 4.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.811169 1 Ne dxz 14 -0.776332 1 Ne dyz - 10 -0.687130 1 Ne dxx 13 0.607710 1 Ne dyy - 11 -0.209236 1 Ne dxy - + 11 1.122437 1 Ne dxy 12 0.875980 1 Ne dxz + 15 0.497283 1 Ne dzz 14 -0.477907 1 Ne dyz + 13 -0.273783 1 Ne dyy 10 -0.223500 1 Ne dxx + Vector 15 Occ=0.000000D+00 E= 4.971177D+00 - MO Center= 2.0D-17, 9.2D-18, 3.6D-17, r^2= 5.6D-01 + MO Center= 6.0D-18, -3.1D-19, -4.7D-18, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.638981 1 Ne s 10 -1.413844 1 Ne dxx 13 -1.413844 1 Ne dyy 15 -1.413844 1 Ne dzz 1 -0.438148 1 Ne s 2 0.399611 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.142028D+01 + MO Center= 7.4D-18, 2.6D-18, -7.3D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000120 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.596407D+00 + MO Center= 4.2D-18, -4.3D-17, 3.8D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.574444 1 Ne s 3 0.510927 1 Ne s + 1 -0.258635 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-6.459468D-01 + MO Center= -2.4D-17, -4.7D-17, -4.8D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.773164 1 Ne px 7 0.320295 1 Ne px + 6 0.195337 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-6.459468D-01 + MO Center= 2.1D-18, 1.3D-16, -7.9D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.744708 1 Ne py 8 0.308507 1 Ne py + 6 -0.299430 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-6.459468D-01 + MO Center= -3.8D-17, -3.0D-17, -1.8D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.718752 1 Ne pz 9 0.297754 1 Ne pz + 5 0.285216 1 Ne py 4 -0.215561 1 Ne px + + Vector 6 Occ=0.000000D+00 E= 8.942961D-01 + MO Center= 1.3D-17, 7.9D-18, 1.9D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.979961 1 Ne py 5 -0.718954 1 Ne py + 9 0.433716 1 Ne pz 6 -0.318198 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.942961D-01 + MO Center= 1.7D-16, 3.9D-17, -3.5D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.065504 1 Ne px 4 -0.781714 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.942961D-01 + MO Center= 7.8D-17, -1.5D-16, 3.6D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.973798 1 Ne pz 6 -0.714433 1 Ne pz + 8 -0.441228 1 Ne py 5 0.323709 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.140377D+00 + MO Center= -2.9D-16, 2.0D-16, -4.2D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.636350 1 Ne s 2 -1.474154 1 Ne s + 10 -0.552807 1 Ne dxx 13 -0.552807 1 Ne dyy + 15 -0.552807 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.748842D+00 + MO Center= 4.1D-17, 5.5D-18, 5.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.572918 1 Ne dxz 14 0.445875 1 Ne dyz + 11 -0.380184 1 Ne dxy 15 0.245742 1 Ne dzz + + Vector 11 Occ=0.000000D+00 E= 2.748842D+00 + MO Center= 4.2D-17, -4.1D-17, -7.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.845295 1 Ne dxy 15 -0.750602 1 Ne dzz + 12 0.663959 1 Ne dxz 13 0.442850 1 Ne dyy + 14 -0.369019 1 Ne dyz 10 0.307751 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 2.748842D+00 + MO Center= -1.7D-16, -3.2D-17, 1.1D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.301874 1 Ne dxy 13 -0.605832 1 Ne dyy + 15 0.505635 1 Ne dzz 14 -0.167166 1 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.748842D+00 + MO Center= -5.8D-18, 1.8D-17, 5.5D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.895018 1 Ne dyz 10 -0.719462 1 Ne dxx + 11 0.663334 1 Ne dxy 13 0.577348 1 Ne dyy + + Vector 14 Occ=0.000000D+00 E= 2.748842D+00 + MO Center= 1.0D-16, -8.5D-17, -1.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.354998 1 Ne dyz 10 0.605639 1 Ne dxx + 15 -0.316772 1 Ne dzz 13 -0.288867 1 Ne dyy + 12 -0.238240 1 Ne dxz + + Vector 15 Occ=0.000000D+00 E= 4.971177D+00 + MO Center= 4.8D-18, 5.4D-18, -1.5D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.638981 1 Ne s 10 -1.413844 1 Ne dxx + 13 -1.413844 1 Ne dyy 15 -1.413844 1 Ne dzz + 1 -0.438148 1 Ne s 2 0.399611 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.6s wall: 0.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 5 3 7 8 6 9 13 + overlap 1.000 1.000 0.695 0.717 0.956 0.933 0.735 0.699 1.000 0.680 + alpha 11 12 13 14 15 + beta 13 10 11 12 15 + overlap 0.716 0.703 0.858 0.809 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.13E-4 2.14E-4 2.16E-4 4.32E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.87E-2 1.90E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.30E-2 5.40E-2 5.60E-2 5.77E-2 5.77E-2 5.77E-2 1.15E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 9.00E-3 1.10E-2 1.50E-2 9.73E-3 9.88E-3 1.02E-2 2.05E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.00E-2 1.10E-2 1.20E-2 1.21E-2 1.25E-2 1.31E-2 2.61E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 4.00E-3 6.50E-3 8.00E-3 5.97E-3 6.17E-3 6.64E-3 1.33E-4 0.0 0.0 0.0 +dft:excf 30 42 50 6.00E-3 8.75E-3 1.20E-2 9.10E-3 9.40E-3 9.97E-3 1.99E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.19E-4 5.20E-4 5.21E-4 4.73E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.70E-5 3.96E-5 7.92E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.50E-3 2.00E-3 8.99E-4 9.00E-4 9.02E-4 9.02E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 3.15E-3 3.15E-3 3.15E-3 6.30E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.30E-2 5.40E-2 5.60E-2 5.83E-2 5.83E-2 5.83E-2 1.17E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 4.00E-3 5.00E-3 1.87E-3 1.94E-3 1.96E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.75E-3 7.00E-3 7.85E-3 7.89E-3 7.90E-3 7.90E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.10E-2 8.65E-2 8.90E-2 9.29E-2 9.29E-2 9.29E-2 9.29E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.80E-2 9.45E-2 9.80E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.079966 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F T F T T 1.000000 1.000000 + 47 F F F T F 0.000000 0.358830 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -30963,12 +54642,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SSB-D Method XC Functional + Slater Exchange Functional 1.080 local + SSB-1 Exchange Functional 1.000 non-local + KT1 gradient correction 0.359 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + simplified PBE Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -30980,7 +54663,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -30995,7 +54678,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -31004,17 +54687,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SSB-D (M Swart, M Sola, FM Bickelhaupt, J.Chem.Phys. 131, 094103 (2009) doi:10.1063/1.3213193) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -31023,168 +54701,406 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 12.2 + Time prior to 1st pass: 12.2 - Time after variat. SCF: 61.0 - Time prior to 1st pass: 61.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995223 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -129.6333164699 -1.30D+02 3.22D-03 1.79D-02 61.1 - d= 0,ls=0.0,diis 2 -129.6339743190 -6.58D-04 3.56D-04 4.65D-05 61.2 - d= 0,ls=0.0,diis 3 -129.6339729728 1.35D-06 2.04D-04 5.84D-05 61.3 - d= 0,ls=0.0,diis 4 -129.6339772538 -4.28D-06 9.35D-06 1.30D-07 61.4 - d= 0,ls=0.0,diis 5 -129.6339772635 -9.71D-09 1.24D-08 2.39D-13 61.5 + d= 0,ls=0.0,diis 1 -129.6333164693 -1.30D+02 1.61D-03 4.48D-03 12.2 + 1.61D-03 4.48D-03 + d= 0,ls=0.0,diis 2 -129.6339743184 -6.58D-04 1.78D-04 1.16D-05 12.3 + 1.78D-04 1.16D-05 + d= 0,ls=0.0,diis 3 -129.6339729726 1.35D-06 1.02D-04 1.46D-05 12.3 + 1.02D-04 1.46D-05 + d= 0,ls=0.0,diis 4 -129.6339772536 -4.28D-06 4.68D-06 3.25D-08 12.3 + 4.68D-06 3.25D-08 + d= 0,ls=0.0,diis 5 -129.6339772633 -9.71D-09 6.22D-09 5.98D-14 12.3 + 6.22D-09 5.98D-14 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -129.633977263531 - One electron energy = -182.564503605217 - Coulomb energy = 66.131284374454 - Exchange-Corr. energy = -13.200758032768 + Total DFT energy = -129.633977263336 + One electron energy = -182.564503605080 + Coulomb energy = 66.131284374484 + Exchange-Corr. energy = -13.200758032741 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999383784 - Total iterative time = 0.5s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.067191D+01 - MO Center= 1.6D-18, -3.7D-18, 5.6D-19, r^2= 9.4D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.067191D+01 + MO Center= 6.2D-19, -2.3D-18, -3.6D-19, r^2= 9.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000893 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.369618D+00 - MO Center= -1.6D-17, 3.4D-18, -1.5D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.369618D+00 + MO Center= -6.2D-19, 1.2D-17, 2.6D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.586646 1 Ne s 3 0.502138 1 Ne s 1 -0.259015 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-4.906568D-01 - MO Center= -6.1D-17, 1.7D-17, 4.1D-18, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-4.906568D-01 + MO Center= 4.5D-17, 3.1D-17, -5.3D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.612869 1 Ne py 6 -0.373032 1 Ne pz - 4 -0.365084 1 Ne px 8 0.250832 1 Ne py - 9 -0.152673 1 Ne pz - - Vector 4 Occ=2.000000D+00 E=-4.906568D-01 - MO Center= -1.9D-17, 1.0D-16, 1.6D-16, r^2= 3.5D-01 + 6 0.758654 1 Ne pz 9 0.310498 1 Ne pz + 4 -0.218241 1 Ne px 5 0.157681 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-4.906568D-01 + MO Center= -4.4D-18, -2.1D-17, -5.6D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.703530 1 Ne pz 5 0.384247 1 Ne py - 9 0.287937 1 Ne pz 8 0.157263 1 Ne py - - Vector 5 Occ=2.000000D+00 E=-4.906568D-01 - MO Center= 1.0D-16, 2.2D-17, 1.9D-17, r^2= 3.5D-01 + 4 0.761539 1 Ne px 7 0.311679 1 Ne px + 5 0.189199 1 Ne py 6 0.179747 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-4.906568D-01 + MO Center= -3.4D-17, 5.8D-17, 4.6D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.713662 1 Ne px 5 0.353261 1 Ne py - 7 0.292084 1 Ne px - + 5 0.766412 1 Ne py 8 0.313674 1 Ne py + 6 -0.200458 1 Ne pz + Vector 6 Occ=0.000000D+00 E= 7.841574D-01 - MO Center= -1.2D-15, -2.0D-15, 2.0D-16, r^2= 1.1D+00 + MO Center= -3.0D-17, 6.9D-18, -4.8D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.928871 1 Ne py 5 -0.678884 1 Ne py - 7 0.534784 1 Ne px 4 -0.390857 1 Ne px - + 7 0.893301 1 Ne px 4 -0.652887 1 Ne px + 9 0.593961 1 Ne pz 6 -0.434108 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 7.841574D-01 - MO Center= 1.6D-15, -1.0D-15, -5.9D-16, r^2= 1.1D+00 + MO Center= 2.6D-18, 2.5D-16, -2.9D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.882566 1 Ne px 4 -0.645040 1 Ne px - 8 -0.539098 1 Ne py 5 0.394010 1 Ne py - 9 -0.297641 1 Ne pz 6 0.217537 1 Ne pz - + 8 1.064640 1 Ne py 5 -0.778113 1 Ne py + Vector 8 Occ=0.000000D+00 E= 7.841574D-01 - MO Center= -9.2D-16, 2.2D-16, -3.0D-15, r^2= 1.1D+00 + MO Center= 3.1D-16, 1.6D-17, -4.6D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.029663 1 Ne pz 6 -0.752549 1 Ne pz - 7 0.305324 1 Ne px 4 -0.223152 1 Ne px - + 9 0.895213 1 Ne pz 6 -0.654284 1 Ne pz + 7 -0.582592 1 Ne px 4 0.425799 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.039134D+00 - MO Center= 4.7D-16, 2.6D-15, 3.1D-15, r^2= 9.3D-01 + MO Center= -1.7D-16, -3.3D-16, 4.5D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.621425 1 Ne s 2 -1.472713 1 Ne s 10 -0.542834 1 Ne dxx 13 -0.542834 1 Ne dyy 15 -0.542834 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.590984D+00 - MO Center= -1.6D-16, 1.4D-16, 8.8D-17, r^2= 4.1D-01 + MO Center= -1.2D-16, 1.2D-16, -1.7D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.577054 1 Ne dxy 14 -0.643070 1 Ne dyz - 12 0.286198 1 Ne dxz - + 11 1.222804 1 Ne dxy 14 1.113666 1 Ne dyz + 12 -0.474715 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.590984D+00 - MO Center= -1.0D-16, -4.7D-17, 2.6D-16, r^2= 4.1D-01 + MO Center= -1.2D-17, -3.6D-17, -6.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.403777 1 Ne dxz 14 -0.818931 1 Ne dyz - 11 -0.574492 1 Ne dxy - + 15 0.900175 1 Ne dzz 13 -0.698924 1 Ne dyy + 11 -0.439055 1 Ne dxy 12 -0.263570 1 Ne dxz + 14 0.243183 1 Ne dyz 10 -0.201251 1 Ne dxx + Vector 12 Occ=0.000000D+00 E= 2.590984D+00 - MO Center= -2.3D-16, -2.5D-16, -3.3D-16, r^2= 4.1D-01 + MO Center= -1.8D-16, 1.5D-16, -2.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.373934 1 Ne dyz 12 0.973128 1 Ne dxz - 11 0.369456 1 Ne dxy - + 10 0.941361 1 Ne dxx 13 -0.690435 1 Ne dyy + 12 0.359161 1 Ne dxz 15 -0.250926 1 Ne dzz + Vector 13 Occ=0.000000D+00 E= 2.590984D+00 - MO Center= -4.8D-17, 1.4D-16, -1.1D-16, r^2= 4.1D-01 + MO Center= -1.5D-16, 1.3D-16, 1.4D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.948212 1 Ne dzz 13 -0.715320 1 Ne dyy - 10 -0.232892 1 Ne dxx 11 0.207435 1 Ne dxy - 14 0.163169 1 Ne dyz - + 14 1.236042 1 Ne dyz 11 -1.106987 1 Ne dxy + 15 -0.286504 1 Ne dzz 13 0.153356 1 Ne dyy + Vector 14 Occ=0.000000D+00 E= 2.590984D+00 - MO Center= 2.3D-17, -2.8D-17, 9.1D-18, r^2= 4.1D-01 + MO Center= 9.8D-17, 2.1D-17, 4.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.969524 1 Ne dxx 13 -0.693933 1 Ne dyy - 15 -0.275590 1 Ne dzz - + 12 1.605012 1 Ne dxz 14 0.391985 1 Ne dyz + 11 0.293880 1 Ne dxy 10 -0.218009 1 Ne dxx + 15 0.210660 1 Ne dzz + Vector 15 Occ=0.000000D+00 E= 4.743880D+00 - MO Center= 4.9D-18, 4.5D-17, 7.6D-17, r^2= 5.6D-01 + MO Center= -4.1D-17, -6.9D-18, 9.8D-18, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.655471 1 Ne s 10 -1.417703 1 Ne dxx 13 -1.417703 1 Ne dyy 15 -1.417703 1 Ne dzz 1 -0.436146 1 Ne s 2 0.387012 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.067191D+01 + MO Center= -7.5D-18, 1.2D-18, -3.8D-19, r^2= 9.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000893 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.369618D+00 + MO Center= 4.2D-17, -7.5D-17, -2.3D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.586646 1 Ne s 3 0.502138 1 Ne s + 1 -0.259015 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-4.906568D-01 + MO Center= 1.1D-17, -1.3D-17, 1.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.581264 1 Ne py 6 -0.539926 1 Ne pz + 8 0.237897 1 Ne py 9 -0.220978 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-4.906568D-01 + MO Center= -2.1D-17, -3.6D-17, -6.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.791991 1 Ne px 7 0.324142 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-4.906568D-01 + MO Center= 3.5D-17, 7.4D-17, 6.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.583395 1 Ne pz 5 0.552774 1 Ne py + 9 0.238769 1 Ne pz 8 0.226237 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 7.841574D-01 + MO Center= -1.5D-16, 6.1D-16, -3.4D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.056756 1 Ne py 5 -0.772350 1 Ne py + 7 -0.195962 1 Ne px + + Vector 7 Occ=0.000000D+00 E= 7.841574D-01 + MO Center= 8.8D-16, 1.4D-16, -8.7D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.055712 1 Ne px 4 -0.771587 1 Ne px + 8 0.191440 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 7.841574D-01 + MO Center= 1.7D-17, 5.0D-17, -2.2D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.071527 1 Ne pz 6 -0.783147 1 Ne pz + + Vector 9 Occ=0.000000D+00 E= 1.039134D+00 + MO Center= -7.0D-16, -7.2D-16, 4.8D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.621425 1 Ne s 2 -1.472713 1 Ne s + 10 -0.542834 1 Ne dxx 13 -0.542834 1 Ne dyy + 15 -0.542834 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.590984D+00 + MO Center= -2.5D-17, -5.4D-17, -3.2D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.118327 1 Ne dyz 12 -0.946569 1 Ne dxz + 15 0.506913 1 Ne dzz 10 -0.395534 1 Ne dxx + + Vector 11 Occ=0.000000D+00 E= 2.590984D+00 + MO Center= -3.1D-17, 5.4D-18, -1.2D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.084017 1 Ne dxz 15 0.740730 1 Ne dzz + 11 -0.409491 1 Ne dxy 13 -0.396885 1 Ne dyy + 10 -0.343844 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 2.590984D+00 + MO Center= -2.4D-17, -1.5D-17, 5.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.043383 1 Ne dyz 11 0.998562 1 Ne dxy + 12 -0.596218 1 Ne dxz 15 0.430945 1 Ne dzz + 13 -0.235512 1 Ne dyy 10 -0.195433 1 Ne dxx + + Vector 13 Occ=0.000000D+00 E= 2.590984D+00 + MO Center= 2.2D-17, 1.1D-16, 3.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.336278 1 Ne dxy 14 0.802025 1 Ne dyz + 12 0.701705 1 Ne dxz 10 0.161439 1 Ne dxx + + Vector 14 Occ=0.000000D+00 E= 2.590984D+00 + MO Center= 9.2D-17, -1.6D-17, -2.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.875263 1 Ne dyy 10 0.813061 1 Ne dxx + 12 -0.284690 1 Ne dxz 11 -0.218691 1 Ne dxy + + Vector 15 Occ=0.000000D+00 E= 4.743880D+00 + MO Center= -3.5D-17, -5.4D-17, 3.6D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.655471 1 Ne s 10 -1.417703 1 Ne dxx + 13 -1.417703 1 Ne dyy 15 -1.417703 1 Ne dzz + 1 -0.436146 1 Ne s 2 0.387012 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 7 6 8 9 13 + overlap 1.000 1.000 0.833 0.946 0.824 0.786 0.993 0.784 1.000 0.747 + alpha 11 12 13 14 15 + beta 11 14 12 11 15 + overlap 0.633 0.863 0.924 0.680 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 7.50E-4 1.00E-3 2.20E-4 2.23E-4 2.25E-4 4.50E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.50E-2 5.85E-2 6.10E-2 6.35E-2 6.35E-2 6.35E-2 1.27E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 8.00E-3 8.50E-3 9.00E-3 9.57E-3 9.86E-3 1.02E-2 2.05E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 9.00E-3 1.15E-2 1.40E-2 1.23E-2 1.24E-2 1.30E-2 2.59E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 5.00E-3 5.50E-3 6.00E-3 6.03E-3 6.30E-3 6.87E-3 1.37E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.30E-2 1.60E-2 1.80E-2 1.47E-2 1.51E-2 1.59E-2 3.19E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 5.25E-4 5.26E-4 5.26E-4 4.79E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.77E-5 3.81E-5 7.63E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 8.97E-4 8.98E-4 9.00E-4 9.00E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.50E-3 5.00E-3 3.16E-3 3.17E-3 3.17E-3 6.33E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.70E-2 6.02E-2 6.30E-2 6.41E-2 6.41E-2 6.41E-2 1.28E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.50E-3 2.00E-3 1.88E-3 1.94E-3 1.96E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 5.50E-3 7.00E-3 7.95E-3 7.95E-3 7.95E-3 7.95E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.30E-2 9.57E-2 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 +dft:total 1 1 1 0.10 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.250000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F T T F 0.000000 -0.250000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F T 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -31203,19 +55119,23 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 1.000 + CAM-PBE96 Exchange Functional -0.250 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.33 Short-Range HF : T - + Grid Information ---------------- Grid used for XC integration: medium @@ -31227,7 +55147,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -31242,7 +55162,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -31251,25 +55171,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.25000000 Hartree-Fock Exchange - 1.00000000 HSE (J Heyd, GE Scuseria, M Ernzerhof, J.Chem.Phys. 118, 8207 (2003) doi:10.1063/1.2204597) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.33 - Short-Range HF : T - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -31278,171 +55185,415 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 12.3 + Time prior to 1st pass: 12.3 - Time after variat. SCF: 61.5 - Time prior to 1st pass: 61.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996066 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.8717874400 -1.29D+02 3.75D-03 4.10D-02 61.6 - d= 0,ls=0.0,diis 2 -128.8720851574 -2.98D-04 2.49D-03 2.87D-03 61.7 - d= 0,ls=0.0,diis 3 -128.8721385912 -5.34D-05 1.16D-03 2.11D-03 61.7 - d= 0,ls=0.0,diis 4 -128.8722914641 -1.53D-04 1.79D-06 4.46D-09 61.8 - d= 0,ls=0.0,diis 5 -128.8722914644 -3.41D-10 5.86D-08 5.72D-12 61.9 + d= 0,ls=0.0,diis 1 -128.8717874396 -1.29D+02 1.88D-03 1.03D-02 12.3 + 1.88D-03 1.03D-02 + d= 0,ls=0.0,diis 2 -128.8720851571 -2.98D-04 1.25D-03 7.18D-04 12.4 + 1.25D-03 7.18D-04 + d= 0,ls=0.0,diis 3 -128.8721385912 -5.34D-05 5.80D-04 5.27D-04 12.4 + 5.80D-04 5.27D-04 + d= 0,ls=0.0,diis 4 -128.8722914641 -1.53D-04 8.94D-07 1.11D-09 12.4 + 8.94D-07 1.11D-09 + d= 0,ls=0.0,diis 5 -128.8722914645 -3.42D-10 2.93D-08 1.43D-12 12.4 + 2.93D-08 1.43D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -128.872291464406 - One electron energy = -182.441640446864 - Coulomb energy = 65.982333399296 - Exchange-Corr. energy = -12.412984416838 + Total DFT energy = -128.872291464466 + One electron energy = -182.441640446565 + Coulomb energy = 65.982333398970 + Exchange-Corr. energy = -12.412984416871 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999382277 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.101300D+01 - MO Center= 7.8D-19, 3.5D-19, -1.3D-18, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.101300D+01 + MO Center= -6.2D-19, -1.7D-18, 5.1D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999458 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.440055D+00 - MO Center= -3.8D-17, -3.7D-17, -1.4D-18, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.440055D+00 + MO Center= 1.2D-17, 8.4D-18, -3.1D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.572351 1 Ne s 3 0.510686 1 Ne s 1 -0.258758 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-5.402437D-01 - MO Center= -5.8D-17, -4.1D-17, -4.9D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-5.402437D-01 + MO Center= 5.7D-18, -2.1D-17, 4.6D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.678399 1 Ne pz 4 0.432780 1 Ne px - 9 0.278083 1 Ne pz 7 0.177401 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-5.402437D-01 - MO Center= -6.5D-17, 6.5D-18, -1.9D-17, r^2= 3.5D-01 + 5 0.735635 1 Ne py 4 0.326110 1 Ne px + 8 0.301544 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-5.402437D-01 + MO Center= -1.3D-17, -2.7D-17, 2.7D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.751118 1 Ne py 8 0.307891 1 Ne py - 4 -0.239479 1 Ne px 6 0.161420 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-5.402437D-01 - MO Center= 5.6D-17, 2.7D-17, -4.5D-17, r^2= 3.5D-01 + 6 0.744032 1 Ne pz 9 0.304986 1 Ne pz + 4 0.283514 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-5.402437D-01 + MO Center= -1.9D-17, 1.9D-17, -5.1D-19, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.634772 1 Ne px 6 -0.401626 1 Ne pz - 5 0.288697 1 Ne py 7 0.260200 1 Ne px - 9 -0.164630 1 Ne pz - + 4 0.678865 1 Ne px 6 -0.306468 1 Ne pz + 5 -0.304639 1 Ne py 7 0.278273 1 Ne px + Vector 6 Occ=0.000000D+00 E= 8.145871D-01 - MO Center= -6.7D-16, -1.4D-16, 2.6D-16, r^2= 1.1D+00 + MO Center= 1.0D-16, -8.3D-16, -1.2D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.999194 1 Ne px 4 -0.730635 1 Ne px - 9 -0.376707 1 Ne pz 6 0.275457 1 Ne pz - + 8 1.064390 1 Ne py 5 -0.778308 1 Ne py + 7 -0.155606 1 Ne px + Vector 7 Occ=0.000000D+00 E= 8.145871D-01 - MO Center= 1.2D-17, -2.3D-16, -1.1D-16, r^2= 1.1D+00 + MO Center= -2.1D-16, -8.7D-17, -1.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.976605 1 Ne py 5 -0.714118 1 Ne py - 9 0.450019 1 Ne pz 6 -0.329065 1 Ne pz - + 7 1.004202 1 Ne px 4 -0.734297 1 Ne px + 9 0.361292 1 Ne pz 6 -0.264186 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 8.145871D-01 - MO Center= 5.3D-16, -5.9D-16, 1.2D-15, r^2= 1.1D+00 + MO Center= -3.4D-16, -9.2D-17, 9.3D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.901917 1 Ne pz 6 -0.659504 1 Ne pz - 8 -0.431901 1 Ne py 7 0.397350 1 Ne px - 5 0.315816 1 Ne py 4 -0.290552 1 Ne px - + 9 1.013216 1 Ne pz 6 -0.740889 1 Ne pz + 7 -0.353899 1 Ne px 4 0.258779 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.078606D+00 - MO Center= 2.7D-16, 9.0D-16, -1.4D-15, r^2= 9.3D-01 + MO Center= 5.5D-16, 8.3D-16, -8.6D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.630095 1 Ne s 2 -1.475639 1 Ne s 10 -0.549765 1 Ne dxx 13 -0.549765 1 Ne dyy 15 -0.549765 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.651324D+00 - MO Center= -1.3D-16, 8.4D-17, -5.5D-17, r^2= 4.1D-01 + MO Center= 6.3D-17, 7.3D-17, 1.2D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.338917 1 Ne dxz 14 -0.999054 1 Ne dyz - 10 0.230135 1 Ne dxx 13 -0.203622 1 Ne dyy - + 14 1.393377 1 Ne dyz 12 0.989143 1 Ne dxz + 11 0.240065 1 Ne dxy + Vector 11 Occ=0.000000D+00 E= 2.651324D+00 - MO Center= -2.0D-16, -1.8D-16, -1.1D-16, r^2= 4.1D-01 + MO Center= 8.3D-17, -6.8D-17, -4.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.202670 1 Ne dyz 11 0.892406 1 Ne dxy - 12 0.735890 1 Ne dxz 15 -0.249594 1 Ne dzz - 10 0.209604 1 Ne dxx - + 12 1.358809 1 Ne dxz 14 -0.950542 1 Ne dyz + 10 0.278134 1 Ne dxx 15 -0.160323 1 Ne dzz + Vector 12 Occ=0.000000D+00 E= 2.651324D+00 - MO Center= -1.1D-16, -1.1D-17, 7.4D-17, r^2= 4.1D-01 + MO Center= -2.1D-17, 1.1D-16, -3.4D-18, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.039795 1 Ne dxy 14 -0.703627 1 Ne dyz - 13 0.621035 1 Ne dyy 15 -0.468162 1 Ne dzz - 12 -0.408992 1 Ne dxz 10 -0.152873 1 Ne dxx - + 11 1.129479 1 Ne dxy 10 -0.662723 1 Ne dxx + 13 0.613594 1 Ne dyy 14 -0.284473 1 Ne dyz + Vector 13 Occ=0.000000D+00 E= 2.651324D+00 - MO Center= -9.4D-17, -4.7D-17, -2.9D-17, r^2= 4.1D-01 + MO Center= -2.8D-17, 3.4D-17, 2.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.905323 1 Ne dxx 12 -0.652706 1 Ne dxz - 13 -0.546366 1 Ne dyy 15 -0.358956 1 Ne dzz - 11 0.212613 1 Ne dxy 14 -0.186605 1 Ne dyz - + 11 1.272484 1 Ne dxy 10 0.615016 1 Ne dxx + 13 -0.437234 1 Ne dyy 12 -0.405747 1 Ne dxz + 15 -0.177782 1 Ne dzz + Vector 14 Occ=0.000000D+00 E= 2.651324D+00 - MO Center= -2.0D-17, 7.0D-17, -1.2D-16, r^2= 4.1D-01 + MO Center= -4.4D-17, -6.9D-17, -2.9D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.028734 1 Ne dxy 15 0.767447 1 Ne dzz - 13 -0.522244 1 Ne dyy 12 -0.269198 1 Ne dxz - 10 -0.245204 1 Ne dxx 14 -0.159885 1 Ne dyz - + 15 0.965899 1 Ne dzz 13 -0.646117 1 Ne dyy + 10 -0.319783 1 Ne dxx 14 -0.244824 1 Ne dyz + 11 0.176648 1 Ne dxy + Vector 15 Occ=0.000000D+00 E= 4.844711D+00 - MO Center= 1.9D-17, 2.0D-17, -2.3D-17, r^2= 5.6D-01 + MO Center= 2.0D-17, 9.4D-18, -3.0D-17, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.645268 1 Ne s 10 -1.415030 1 Ne dxx 13 -1.415030 1 Ne dyy 15 -1.415030 1 Ne dzz 1 -0.439571 1 Ne s 2 0.397109 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.101300D+01 + MO Center= -3.5D-18, -7.4D-19, -5.4D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999458 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.440055D+00 + MO Center= 1.3D-17, 5.5D-17, -3.6D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.572351 1 Ne s 3 0.510686 1 Ne s + 1 -0.258758 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-5.402437D-01 + MO Center= -5.9D-18, -2.8D-17, 2.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.665169 1 Ne pz 5 -0.402155 1 Ne py + 9 0.272659 1 Ne pz 4 -0.208343 1 Ne px + 8 -0.164847 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-5.402437D-01 + MO Center= -3.4D-17, -5.6D-17, -1.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.549713 1 Ne py 6 0.450550 1 Ne pz + 4 0.377367 1 Ne px 8 0.225333 1 Ne py + 9 0.184685 1 Ne pz 7 0.154686 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-5.402437D-01 + MO Center= -7.0D-17, 1.0D-17, 4.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.679538 1 Ne px 5 -0.428570 1 Ne py + 7 0.278550 1 Ne px 8 -0.175675 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.145871D-01 + MO Center= -1.2D-16, -1.1D-15, 4.3D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.000308 1 Ne py 5 -0.731450 1 Ne py + 9 -0.383123 1 Ne pz 6 0.280149 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.145871D-01 + MO Center= 2.0D-16, -9.2D-17, -1.3D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993684 1 Ne px 4 -0.726606 1 Ne px + 9 -0.341263 1 Ne pz 6 0.249540 1 Ne pz + 8 -0.232404 1 Ne py 5 0.169939 1 Ne py + + Vector 8 Occ=0.000000D+00 E= 8.145871D-01 + MO Center= 1.8D-17, -2.3D-17, 1.2D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.945852 1 Ne pz 6 -0.691630 1 Ne pz + 7 0.399988 1 Ne px 8 0.321329 1 Ne py + 4 -0.292481 1 Ne px 5 -0.234964 1 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.078606D+00 + MO Center= -8.8D-17, 1.1D-15, -2.8D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.630095 1 Ne s 2 -1.475639 1 Ne s + 10 -0.549765 1 Ne dxx 13 -0.549765 1 Ne dyy + 15 -0.549765 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.651324D+00 + MO Center= -1.7D-16, 1.6D-16, 2.0D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.897362 1 Ne dyz 15 0.710688 1 Ne dzz + 10 -0.644274 1 Ne dxx 12 -0.579431 1 Ne dxz + + Vector 11 Occ=0.000000D+00 E= 2.651324D+00 + MO Center= 4.9D-19, -1.1D-16, 5.4D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.295477 1 Ne dxy 13 0.647121 1 Ne dyy + 15 -0.366140 1 Ne dzz 10 -0.280981 1 Ne dxx + 12 -0.239836 1 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.651324D+00 + MO Center= -2.9D-16, -4.1D-17, 6.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.497080 1 Ne dxz 10 -0.490078 1 Ne dxx + 15 0.290686 1 Ne dzz 13 0.199392 1 Ne dyy + 14 -0.170869 1 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.651324D+00 + MO Center= -1.1D-17, 6.8D-17, -3.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.414741 1 Ne dyz 12 0.586201 1 Ne dxz + 10 0.426909 1 Ne dxx 15 -0.298787 1 Ne dzz + 11 0.281063 1 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.651324D+00 + MO Center= 4.5D-17, 1.6D-16, 3.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.110047 1 Ne dxy 13 -0.721562 1 Ne dyy + 15 0.432541 1 Ne dzz 14 -0.404210 1 Ne dyz + 10 0.289021 1 Ne dxx + + Vector 15 Occ=0.000000D+00 E= 4.844711D+00 + MO Center= -4.5D-18, 4.2D-17, -1.8D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.645268 1 Ne s 10 -1.415030 1 Ne dxx + 13 -1.415030 1 Ne dyy 15 -1.415030 1 Ne dzz + 1 -0.439571 1 Ne s 2 0.397109 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 13 + overlap 1.000 1.000 0.808 0.745 0.936 0.897 0.728 0.684 1.000 0.843 + alpha 11 12 13 14 15 + beta 10 11 14 14 15 + overlap 0.733 0.860 0.712 0.629 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.22E-4 2.23E-4 2.24E-4 4.48E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.87E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.20E-2 7.30E-2 7.40E-2 7.64E-2 7.64E-2 7.64E-2 1.53E-2 0.0 0.0 0.0 +dft:xcrho 25 42 50 6.00E-3 8.25E-3 1.10E-2 9.59E-3 9.92E-3 1.04E-2 2.08E-4 0.0 0.0 0.0 +dft:tabcd 25 42 50 1.10E-2 1.20E-2 1.30E-2 1.20E-2 1.24E-2 1.29E-2 2.58E-4 0.0 0.0 0.0 +dft:ebf 25 42 50 3.00E-3 7.00E-3 1.00E-2 6.09E-3 6.31E-3 6.50E-3 1.30E-4 0.0 0.0 0.0 +dft:excf 25 42 50 2.00E-2 2.07E-2 2.20E-2 1.95E-2 2.01E-2 2.07E-2 4.15E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.13E-4 5.15E-4 5.16E-4 4.69E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.73E-5 3.81E-5 7.63E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.88E-4 8.89E-4 8.90E-4 8.90E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 3.15E-3 3.15E-3 3.15E-3 6.30E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.30E-2 7.40E-2 7.50E-2 7.70E-2 7.70E-2 7.70E-2 1.54E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 1.88E-3 1.93E-3 1.95E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.50E-3 8.00E-3 8.02E-3 8.06E-3 8.07E-3 8.07E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F T T T 0.000000 1.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -31461,19 +55612,22 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12g(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 0.34 Gamma : 1.52 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -31485,7 +55639,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -31500,7 +55654,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -31509,31 +55663,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-S12g (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.86124355 C8 coefficient - 1.20250451 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 0.34 - Gamma : 1.52 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -31542,170 +55677,411 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 12.4 + Time prior to 1st pass: 12.4 - Time after variat. SCF: 61.9 - Time prior to 1st pass: 61.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996066 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.8995399765 -1.29D+02 3.86D-03 5.15D-02 62.0 - d= 0,ls=0.0,diis 2 -128.9000289181 -4.89D-04 1.74D-03 1.52D-03 62.1 - d= 0,ls=0.0,diis 3 -128.9000616476 -3.27D-05 8.10D-04 1.04D-03 62.2 - d= 0,ls=0.0,diis 4 -128.9001360115 -7.44D-05 5.21D-06 2.08D-08 62.3 - d= 0,ls=0.0,diis 5 -128.9001360133 -1.74D-09 2.85D-07 1.30D-10 62.4 + d= 0,ls=0.0,diis 1 -128.8995399762 -1.29D+02 1.93D-03 1.29D-02 12.5 + 1.93D-03 1.29D-02 + d= 0,ls=0.0,diis 2 -128.9000289178 -4.89D-04 8.72D-04 3.79D-04 12.5 + 8.72D-04 3.79D-04 + d= 0,ls=0.0,diis 3 -128.9000616476 -3.27D-05 4.05D-04 2.60D-04 12.5 + 4.05D-04 2.60D-04 + d= 0,ls=0.0,diis 4 -128.9001360115 -7.44D-05 2.61D-06 5.21D-09 12.5 + 2.61D-06 5.21D-09 + d= 0,ls=0.0,diis 5 -128.9001360133 -1.74D-09 1.42D-07 3.25D-11 12.5 + 1.42D-07 3.25D-11 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T Total DFT energy = -128.900136013269 - One electron energy = -182.458557754043 - Coulomb energy = 66.001312713658 - Exchange-Corr. energy = -12.442890972884 + One electron energy = -182.458557753830 + Coulomb energy = 66.001312713413 + Exchange-Corr. energy = -12.442890972852 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999384461 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.074194D+01 - MO Center= 1.1D-18, -1.8D-18, -1.2D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.074194D+01 + MO Center= 3.1D-18, -3.3D-18, -5.0D-19, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999267 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.531126D+00 - MO Center= -2.6D-18, 3.1D-19, -2.3D-18, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.531126D+00 + MO Center= -3.6D-17, 1.1D-16, 1.3D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.571670 1 Ne s 3 0.514194 1 Ne s 1 -0.259497 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-6.153669D-01 - MO Center= 7.8D-18, 4.5D-17, 1.6D-17, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-6.153669D-01 + MO Center= -4.7D-18, -2.3D-17, -4.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.739968 1 Ne px 5 -0.314240 1 Ne py - 7 0.302617 1 Ne px - - Vector 4 Occ=2.000000D+00 E=-6.153669D-01 - MO Center= 9.7D-18, 1.8D-17, -3.8D-17, r^2= 3.5D-01 + 6 0.800859 1 Ne pz 9 0.327518 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-6.153669D-01 + MO Center= 2.0D-17, -8.5D-17, 2.8D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.715056 1 Ne pz 5 -0.354169 1 Ne py - 9 0.292428 1 Ne pz - - Vector 5 Occ=2.000000D+00 E=-6.153669D-01 - MO Center= 4.6D-17, -2.1D-17, 4.3D-18, r^2= 3.5D-01 + 5 0.787053 1 Ne py 8 0.321872 1 Ne py + 4 -0.156993 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-6.153669D-01 + MO Center= 6.6D-17, 2.0D-17, -1.8D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.651227 1 Ne py 6 0.367416 1 Ne pz - 4 0.298643 1 Ne px 8 0.266325 1 Ne py - 9 0.150258 1 Ne pz - + 4 0.788753 1 Ne px 7 0.322567 1 Ne px + 5 0.153045 1 Ne py + Vector 6 Occ=0.000000D+00 E= 8.699723D-01 - MO Center= -7.8D-16, 3.2D-16, 5.4D-16, r^2= 1.1D+00 + MO Center= -5.7D-17, -8.6D-17, -2.4D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.841848 1 Ne px 4 -0.615132 1 Ne px - 9 -0.573954 1 Ne pz 6 0.419384 1 Ne pz - 8 -0.346608 1 Ne py 5 0.253264 1 Ne py - + 8 0.738708 1 Ne py 7 0.662143 1 Ne px + 5 -0.539768 1 Ne py 4 -0.483823 1 Ne px + 9 0.417308 1 Ne pz 6 -0.304924 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 8.699723D-01 - MO Center= 9.7D-16, 1.5D-15, 5.5D-16, r^2= 1.1D+00 + MO Center= 4.7D-16, -3.8D-16, -1.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.857646 1 Ne py 5 -0.626675 1 Ne py - 7 0.568361 1 Ne px 4 -0.415297 1 Ne px - 9 0.315717 1 Ne pz 6 -0.230692 1 Ne pz - + 7 0.828544 1 Ne px 8 -0.676938 1 Ne py + 4 -0.605411 1 Ne px 5 0.494634 1 Ne py + Vector 8 Occ=0.000000D+00 E= 8.699723D-01 - MO Center= 2.7D-16, -4.9D-16, 7.1D-16, r^2= 1.1D+00 + MO Center= -1.3D-16, -3.7D-16, 6.9D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.853913 1 Ne pz 6 -0.623948 1 Ne pz - 8 -0.550068 1 Ne py 5 0.401931 1 Ne py - 7 0.355705 1 Ne px 4 -0.259911 1 Ne px - + 9 0.985182 1 Ne pz 6 -0.719865 1 Ne pz + 8 -0.392853 1 Ne py 5 0.287055 1 Ne py + 7 -0.182620 1 Ne px + Vector 9 Occ=0.000000D+00 E= 1.135500D+00 - MO Center= -5.8D-16, -1.2D-15, -1.7D-15, r^2= 9.3D-01 + MO Center= -2.3D-16, 6.4D-16, -6.1D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.641275 1 Ne s 2 -1.474262 1 Ne s 10 -0.555935 1 Ne dxx 13 -0.555935 1 Ne dyy 15 -0.555935 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.723684D+00 - MO Center= -2.6D-16, 1.7D-16, 1.7D-17, r^2= 4.1D-01 + MO Center= 6.2D-17, 6.8D-17, -7.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.540575 1 Ne dxy 12 0.607006 1 Ne dxz - 14 0.503753 1 Ne dyz - + 11 1.278197 1 Ne dxy 12 -0.750015 1 Ne dxz + 10 0.459661 1 Ne dxx 13 -0.404500 1 Ne dyy + 14 -0.218601 1 Ne dyz + Vector 11 Occ=0.000000D+00 E= 2.723684D+00 - MO Center= -2.6D-17, 9.8D-18, 2.7D-18, r^2= 4.1D-01 + MO Center= 8.6D-17, -4.9D-17, -8.0D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.467637 1 Ne dxz 14 -0.490225 1 Ne dyz - 11 -0.394048 1 Ne dxy 13 0.368837 1 Ne dyy - 15 -0.287285 1 Ne dzz - + 11 1.039706 1 Ne dxy 14 0.935572 1 Ne dyz + 10 -0.507853 1 Ne dxx 12 0.428780 1 Ne dxz + 13 0.400659 1 Ne dyy + Vector 12 Occ=0.000000D+00 E= 2.723684D+00 - MO Center= 2.8D-17, 4.5D-17, -1.9D-17, r^2= 4.1D-01 + MO Center= 1.1D-17, 4.3D-17, 7.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.544188 1 Ne dyz 11 -0.661844 1 Ne dxy - 12 0.393042 1 Ne dxz - + 12 1.241530 1 Ne dxz 14 -1.072434 1 Ne dyz + 11 0.512524 1 Ne dxy + Vector 13 Occ=0.000000D+00 E= 2.723684D+00 - MO Center= -2.3D-18, 1.1D-16, 1.2D-17, r^2= 4.1D-01 + MO Center= -8.9D-17, -2.0D-17, -4.3D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.845366 1 Ne dzz 13 -0.747479 1 Ne dyy - 12 0.541704 1 Ne dxz 14 -0.347103 1 Ne dyz - + 14 0.917985 1 Ne dyz 12 0.843490 1 Ne dxz + 13 -0.617956 1 Ne dyy 10 0.572853 1 Ne dxx + Vector 14 Occ=0.000000D+00 E= 2.723684D+00 - MO Center= 8.5D-17, 2.8D-17, -4.2D-18, r^2= 4.1D-01 + MO Center= 4.1D-17, 4.4D-17, -4.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.990753 1 Ne dxx 13 -0.549010 1 Ne dyy - 15 -0.441743 1 Ne dzz 12 0.172225 1 Ne dxz - + 15 0.984055 1 Ne dzz 13 -0.539979 1 Ne dyy + 10 -0.444077 1 Ne dxx 14 -0.290014 1 Ne dyz + Vector 15 Occ=0.000000D+00 E= 4.918170D+00 - MO Center= 6.6D-19, -2.1D-17, -2.8D-17, r^2= 5.5D-01 + MO Center= -2.8D-17, 2.2D-17, -1.3D-17, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.633422 1 Ne s 10 -1.412623 1 Ne dxx 13 -1.412623 1 Ne dyy 15 -1.412623 1 Ne dzz 1 -0.439581 1 Ne s 2 0.403151 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.074194D+01 + MO Center= -3.1D-18, -7.0D-19, -7.8D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999267 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.531126D+00 + MO Center= -6.9D-18, 5.1D-17, 3.3D-18, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.571670 1 Ne s 3 0.514194 1 Ne s + 1 -0.259497 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-6.153669D-01 + MO Center= -8.1D-17, -6.2D-17, 4.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.790392 1 Ne px 7 0.323238 1 Ne px + 6 0.153473 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-6.153669D-01 + MO Center= -2.0D-17, 4.1D-17, -4.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.790367 1 Ne pz 9 0.323228 1 Ne pz + 4 -0.153485 1 Ne px + + Vector 5 Occ=1.000000D+00 E=-6.153669D-01 + MO Center= 3.6D-18, -3.1D-17, 4.1D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.805130 1 Ne py 8 0.329265 1 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.699723D-01 + MO Center= -8.5D-17, -1.0D-17, 3.1D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.036157 1 Ne px 4 -0.757112 1 Ne px + 8 0.256128 1 Ne py 5 -0.187151 1 Ne py + + Vector 7 Occ=0.000000D+00 E= 8.699723D-01 + MO Center= -1.1D-17, 2.3D-17, 3.0D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.040621 1 Ne py 5 -0.760374 1 Ne py + 7 -0.266187 1 Ne px 4 0.194501 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.699723D-01 + MO Center= 5.1D-17, 2.3D-17, 5.8D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.065224 1 Ne pz 6 -0.778351 1 Ne pz + + Vector 9 Occ=0.000000D+00 E= 1.135500D+00 + MO Center= 1.9D-18, -7.0D-17, -4.7D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.641275 1 Ne s 2 -1.474262 1 Ne s + 10 -0.555935 1 Ne dxx 13 -0.555935 1 Ne dyy + 15 -0.555935 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.723684D+00 + MO Center= 6.1D-17, -1.4D-16, -1.7D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.098299 1 Ne dyz 11 -0.917334 1 Ne dxy + 12 -0.698724 1 Ne dxz 15 0.360421 1 Ne dzz + 10 -0.316513 1 Ne dxx + + Vector 11 Occ=0.000000D+00 E= 2.723684D+00 + MO Center= -3.5D-18, 2.8D-18, -2.1D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.929093 1 Ne dxy 12 -0.908212 1 Ne dxz + 13 -0.658690 1 Ne dyy 15 0.357791 1 Ne dzz + 10 0.300900 1 Ne dxx + + Vector 12 Occ=0.000000D+00 E= 2.723684D+00 + MO Center= 1.1D-16, 4.3D-17, 3.4D-16, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.242073 1 Ne dxz 15 0.575161 1 Ne dzz + 14 0.561032 1 Ne dyz 11 0.365086 1 Ne dxy + 13 -0.352345 1 Ne dyy 10 -0.222816 1 Ne dxx + + Vector 13 Occ=0.000000D+00 E= 2.723684D+00 + MO Center= -2.0D-17, -6.6D-17, 1.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.173335 1 Ne dyz 11 0.805756 1 Ne dxy + 15 -0.552376 1 Ne dzz 13 0.396631 1 Ne dyy + 10 0.155745 1 Ne dxx + + Vector 14 Occ=0.000000D+00 E= 2.723684D+00 + MO Center= -5.6D-17, -5.3D-17, 1.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.857540 1 Ne dxx 11 -0.716068 1 Ne dxy + 13 -0.531729 1 Ne dyy 12 0.378856 1 Ne dxz + 15 -0.325811 1 Ne dzz 14 0.308523 1 Ne dyz + + Vector 15 Occ=0.000000D+00 E= 4.918170D+00 + MO Center= -5.4D-18, 1.5D-17, -4.0D-18, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.633422 1 Ne s 10 -1.412623 1 Ne dxx + 13 -1.412623 1 Ne dyy 15 -1.412623 1 Ne dzz + 1 -0.439581 1 Ne s 2 0.403151 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.5s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 8 9 11 + overlap 1.000 1.000 0.985 0.977 0.975 0.706 0.792 0.854 1.000 0.873 + alpha 11 12 13 14 15 + beta 13 10 14 13 15 + overlap 0.663 0.885 0.773 0.657 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.17E-4 2.20E-4 2.23E-4 4.46E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.00E-2 7.02E-2 7.10E-2 7.45E-2 7.45E-2 7.45E-2 1.49E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 7.00E-3 9.25E-3 1.20E-2 9.59E-3 9.91E-3 1.03E-2 2.06E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 8.00E-3 1.12E-2 1.40E-2 1.22E-2 1.25E-2 1.30E-2 2.61E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 7.00E-3 7.75E-3 9.00E-3 6.05E-3 6.27E-3 6.49E-3 1.30E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.40E-2 1.77E-2 2.20E-2 1.72E-2 1.76E-2 1.85E-2 3.69E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.20E-4 5.21E-4 5.22E-4 4.74E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.88E-5 4.29E-5 8.58E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 8.92E-4 8.94E-4 8.96E-4 8.96E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 3.15E-3 3.15E-3 3.15E-3 6.31E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.20E-2 7.22E-2 7.30E-2 7.51E-2 7.51E-2 7.51E-2 1.50E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 1.87E-3 1.93E-3 1.95E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.75E-3 8.00E-3 8.14E-3 8.15E-3 8.17E-3 8.17E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F T T T 0.000000 1.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -31724,19 +56100,22 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12h(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Range-Separation Parameters --------------------------- Alpha : 0.25 Beta : 0.11 Gamma : 0.49 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -31748,7 +56127,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -31763,7 +56142,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -31772,31 +56151,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-S12h (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.37999939 C8 coefficient - 1.08034183 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - - Range-Separation Parameters - --------------------------- - Alpha : 0.25 - Beta : 0.11 - Gamma : 0.49 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -128.50462544 - + Non-variational initial energy ------------------------------ @@ -31805,150 +56165,334 @@ set dft:direct F 2-e energy = 54.038334 HOMO = -0.852610 LUMO = 1.078259 + + Time after variat. SCF: 12.6 + Time prior to 1st pass: 12.6 - Time after variat. SCF: 62.4 - Time prior to 1st pass: 62.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996066 - Stack Space remaining (MW): 13.11 13107024 + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -128.9180062145 -1.29D+02 4.45D-03 2.92D-02 62.5 - d= 0,ls=0.0,diis 2 -128.9183226228 -3.16D-04 2.35D-03 3.56D-03 62.6 - d= 0,ls=0.0,diis 3 -128.9184796488 -1.57D-04 9.11D-04 1.30D-03 62.7 - d= 0,ls=0.0,diis 4 -128.9185730487 -9.34D-05 5.23D-06 4.43D-08 62.7 - d= 0,ls=0.0,diis 5 -128.9185730518 -3.10D-09 7.85D-08 9.76D-12 62.8 + d= 0,ls=0.0,diis 1 -128.9180062143 -1.29D+02 2.22D-03 7.29D-03 12.6 + 2.22D-03 7.29D-03 + d= 0,ls=0.0,diis 2 -128.9183226226 -3.16D-04 1.18D-03 8.89D-04 12.6 + 1.18D-03 8.89D-04 + d= 0,ls=0.0,diis 3 -128.9184796488 -1.57D-04 4.56D-04 3.25D-04 12.6 + 4.56D-04 3.25D-04 + d= 0,ls=0.0,diis 4 -128.9185730487 -9.34D-05 2.61D-06 1.11D-08 12.6 + 2.61D-06 1.11D-08 + d= 0,ls=0.0,diis 5 -128.9185730518 -3.10D-09 3.92D-08 2.44D-12 12.6 + 3.92D-08 2.44D-12 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T Total DFT energy = -128.918573051756 - One electron energy = -182.410206933065 - Coulomb energy = 65.947561235490 - Exchange-Corr. energy = -12.455927354181 + One electron energy = -182.410206932921 + Coulomb energy = 65.947561235325 + Exchange-Corr. energy = -12.455927354160 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999377200 - Total iterative time = 0.4s + Total iterative time = 0.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-3.109816D+01 - MO Center= 2.5D-19, -5.3D-18, -2.5D-19, r^2= 9.5D-03 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-3.109816D+01 + MO Center= 3.1D-18, 2.5D-18, -1.4D-18, r^2= 9.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999702 1 Ne s - - Vector 2 Occ=2.000000D+00 E=-1.523528D+00 - MO Center= 4.3D-18, -1.6D-17, -2.4D-17, r^2= 2.7D-01 + + Vector 2 Occ=1.000000D+00 E=-1.523528D+00 + MO Center= 1.0D-17, -7.2D-17, 1.0D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.573146 1 Ne s 3 0.512891 1 Ne s 1 -0.258964 1 Ne s - - Vector 3 Occ=2.000000D+00 E=-6.093274D-01 - MO Center= -7.7D-17, -4.2D-18, -1.2D-18, r^2= 3.5D-01 + + Vector 3 Occ=1.000000D+00 E=-6.093274D-01 + MO Center= -2.1D-17, 2.4D-18, 5.1D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.786704 1 Ne px 7 0.324199 1 Ne px - 5 0.155435 1 Ne py - - Vector 4 Occ=2.000000D+00 E=-6.093274D-01 - MO Center= -5.8D-17, 4.8D-17, -6.0D-17, r^2= 3.5D-01 + 6 0.681868 1 Ne pz 5 0.425177 1 Ne py + 9 0.280997 1 Ne pz 8 0.175215 1 Ne py + + Vector 4 Occ=1.000000D+00 E=-6.093274D-01 + MO Center= -8.5D-18, 3.3D-17, -4.7D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.723175 1 Ne py 6 -0.329483 1 Ne pz - 8 0.298019 1 Ne py - - Vector 5 Occ=2.000000D+00 E=-6.093274D-01 - MO Center= -2.6D-18, 1.0D-17, 5.8D-17, r^2= 3.5D-01 + 5 0.681094 1 Ne py 6 -0.425485 1 Ne pz + 8 0.280678 1 Ne py 9 -0.175342 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-6.093274D-01 + MO Center= 1.5D-17, 5.9D-17, -2.0D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.731098 1 Ne pz 5 0.314405 1 Ne py - 9 0.301284 1 Ne pz - + 4 0.802903 1 Ne px 7 0.330875 1 Ne px + Vector 6 Occ=0.000000D+00 E= 8.686588D-01 - MO Center= 1.7D-15, 8.5D-16, -2.2D-16, r^2= 1.1D+00 + MO Center= -5.9D-16, 6.7D-16, -5.3D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.954945 1 Ne px 4 -0.699447 1 Ne px - 8 0.479839 1 Ne py 5 -0.351457 1 Ne py - + 8 0.688378 1 Ne py 7 -0.597562 1 Ne px + 9 -0.571000 1 Ne pz 5 -0.504201 1 Ne py + 4 0.437683 1 Ne px 6 0.418228 1 Ne pz + Vector 7 Occ=0.000000D+00 E= 8.686588D-01 - MO Center= 5.3D-16, -1.1D-15, -7.0D-17, r^2= 1.1D+00 + MO Center= -2.2D-16, -1.5D-16, 6.3D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.962642 1 Ne py 5 -0.705085 1 Ne py - 7 -0.477068 1 Ne px 4 0.349427 1 Ne px - + 7 0.887710 1 Ne px 4 -0.650201 1 Ne px + 8 0.540179 1 Ne py 5 -0.395653 1 Ne py + 9 -0.277783 1 Ne pz 6 0.203462 1 Ne pz + Vector 8 Occ=0.000000D+00 E= 8.686588D-01 - MO Center= 1.0D-16, 6.6D-17, 4.7D-16, r^2= 1.1D+00 + MO Center= 3.6D-17, -9.6D-17, -1.3D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.067452 1 Ne pz 6 -0.781852 1 Ne pz - + 9 0.868206 1 Ne pz 6 -0.635915 1 Ne pz + 8 0.625562 1 Ne py 5 -0.458191 1 Ne py + Vector 9 Occ=0.000000D+00 E= 1.129118D+00 - MO Center= -2.1D-15, 3.2D-16, -2.7D-16, r^2= 9.3D-01 + MO Center= 7.4D-16, -4.8D-16, 5.3D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.637176 1 Ne s 2 -1.474450 1 Ne s 10 -0.553487 1 Ne dxx 13 -0.553487 1 Ne dyy 15 -0.553487 1 Ne dzz - + Vector 10 Occ=0.000000D+00 E= 2.720296D+00 - MO Center= -7.7D-17, 9.8D-18, 2.0D-17, r^2= 4.1D-01 + MO Center= 3.2D-17, -9.9D-17, 1.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.486802 1 Ne dxz 11 -0.766522 1 Ne dxy - 14 -0.439763 1 Ne dyz - + 14 0.857472 1 Ne dyz 11 0.727448 1 Ne dxy + 13 -0.681382 1 Ne dyy 10 0.604789 1 Ne dxx + 12 -0.252437 1 Ne dxz + Vector 11 Occ=0.000000D+00 E= 2.720296D+00 - MO Center= -9.0D-17, -2.9D-16, -9.4D-17, r^2= 4.1D-01 + MO Center= -2.2D-17, 1.7D-16, 6.5D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.617708 1 Ne dyz 12 0.557012 1 Ne dxz - 11 0.168331 1 Ne dxy - + 14 1.251543 1 Ne dyz 11 -1.036816 1 Ne dxy + 12 0.582192 1 Ne dxz + Vector 12 Occ=0.000000D+00 E= 2.720296D+00 - MO Center= -9.9D-17, 3.8D-17, 8.0D-17, r^2= 4.1D-01 + MO Center= -2.8D-17, -9.6D-18, -3.7D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.540489 1 Ne dxy 12 0.668494 1 Ne dxz - 14 -0.395735 1 Ne dyz - + 12 1.593822 1 Ne dxz 11 0.621663 1 Ne dxy + 14 -0.219266 1 Ne dyz + Vector 13 Occ=0.000000D+00 E= 2.720296D+00 - MO Center= -3.5D-17, -1.2D-16, -3.0D-17, r^2= 4.1D-01 + MO Center= 7.6D-17, 8.9D-17, 4.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.992800 1 Ne dyy 10 -0.539876 1 Ne dxx - 15 -0.452924 1 Ne dzz 14 -0.177343 1 Ne dyz - + 11 1.004640 1 Ne dxy 14 0.806328 1 Ne dyz + 13 0.603569 1 Ne dyy 10 -0.528824 1 Ne dxx + 12 -0.203611 1 Ne dxz + Vector 14 Occ=0.000000D+00 E= 2.720296D+00 - MO Center= 1.9D-18, -5.6D-18, 9.9D-17, r^2= 4.1D-01 + MO Center= 2.1D-17, 2.7D-17, -2.8D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.886363 1 Ne dzz 10 0.831210 1 Ne dxx - 12 0.169443 1 Ne dxz - + 15 0.991357 1 Ne dzz 10 -0.590321 1 Ne dxx + 13 -0.401036 1 Ne dyy + Vector 15 Occ=0.000000D+00 E= 4.919086D+00 - MO Center= -1.2D-17, -1.1D-19, 7.2D-18, r^2= 5.5D-01 + MO Center= 3.0D-17, -1.7D-17, 1.2D-17, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.637779 1 Ne s 10 -1.413582 1 Ne dxx 13 -1.413582 1 Ne dyy 15 -1.413582 1 Ne dzz 1 -0.438905 1 Ne s 2 0.400375 1 Ne s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-3.109816D+01 + MO Center= -9.4D-18, 1.4D-18, -3.2D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999702 1 Ne s + + Vector 2 Occ=1.000000D+00 E=-1.523528D+00 + MO Center= 1.6D-17, 1.5D-17, 8.5D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.573146 1 Ne s 3 0.512891 1 Ne s + 1 -0.258964 1 Ne s + + Vector 3 Occ=1.000000D+00 E=-6.093274D-01 + MO Center= -3.1D-17, 6.7D-17, 4.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646248 1 Ne py 6 0.416553 1 Ne pz + 8 0.266318 1 Ne py 4 -0.234178 1 Ne px + 9 0.171661 1 Ne pz + + Vector 4 Occ=1.000000D+00 E=-6.093274D-01 + MO Center= 7.5D-17, 1.1D-16, -9.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.467846 1 Ne px 5 0.465323 1 Ne py + 6 -0.458897 1 Ne pz 7 0.192799 1 Ne px + 8 0.191759 1 Ne py 9 -0.189111 1 Ne pz + + Vector 5 Occ=1.000000D+00 E=-6.093274D-01 + MO Center= 5.2D-18, -3.5D-17, -1.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.610142 1 Ne px 6 0.511751 1 Ne pz + 7 0.251439 1 Ne px 9 0.210892 1 Ne pz + + Vector 6 Occ=0.000000D+00 E= 8.686588D-01 + MO Center= 1.9D-17, -7.4D-17, 7.3D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.030632 1 Ne py 5 -0.754884 1 Ne py + 9 -0.307180 1 Ne pz 6 0.224993 1 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.686588D-01 + MO Center= -2.1D-17, -7.6D-17, -1.1D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.016421 1 Ne pz 6 -0.744475 1 Ne pz + 8 0.306398 1 Ne py 5 -0.224421 1 Ne py + 7 0.173184 1 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.686588D-01 + MO Center= -1.4D-15, 4.5D-17, 2.5D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.061400 1 Ne px 4 -0.777420 1 Ne px + 9 -0.171794 1 Ne pz + + Vector 9 Occ=0.000000D+00 E= 1.129118D+00 + MO Center= 1.4D-15, 6.9D-17, -2.8D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.637176 1 Ne s 2 -1.474450 1 Ne s + 10 -0.553487 1 Ne dxx 13 -0.553487 1 Ne dyy + 15 -0.553487 1 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.720296D+00 + MO Center= 3.4D-17, 1.0D-16, 5.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.383017 1 Ne dyz 11 -0.923178 1 Ne dxy + 10 0.258688 1 Ne dxx 12 0.184657 1 Ne dxz + + Vector 11 Occ=0.000000D+00 E= 2.720296D+00 + MO Center= 1.2D-16, -1.5D-16, 7.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.792167 1 Ne dyy 14 0.692358 1 Ne dyz + 12 -0.599062 1 Ne dxz 11 0.506698 1 Ne dxy + 10 -0.470981 1 Ne dxx 15 -0.321186 1 Ne dzz + + Vector 12 Occ=0.000000D+00 E= 2.720296D+00 + MO Center= 8.3D-17, -1.1D-17, -6.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.834669 1 Ne dzz 12 0.764462 1 Ne dxz + 14 -0.484231 1 Ne dyz 13 0.469740 1 Ne dyy + 10 0.364929 1 Ne dxx 11 -0.283050 1 Ne dxy + + Vector 13 Occ=0.000000D+00 E= 2.720296D+00 + MO Center= -1.8D-16, -5.1D-17, -9.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.319300 1 Ne dxy 12 0.764382 1 Ne dxz + 14 0.608732 1 Ne dyz 10 0.299741 1 Ne dxx + 13 -0.243514 1 Ne dyy + + Vector 14 Occ=0.000000D+00 E= 2.720296D+00 + MO Center= -3.1D-17, 3.7D-17, 6.9D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.199309 1 Ne dxz 10 -0.698741 1 Ne dxx + 15 0.426408 1 Ne dzz 13 0.272333 1 Ne dyy + 11 -0.265197 1 Ne dxy + + Vector 15 Occ=0.000000D+00 E= 4.919086D+00 + MO Center= 1.6D-17, 1.1D-17, 2.3D-18, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.637779 1 Ne s 10 -1.413582 1 Ne dxx + 13 -1.413582 1 Ne dyy 15 -1.413582 1 Ne dzz + 1 -0.438905 1 Ne s 2 0.400375 1 Ne s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 0.4s wall: 0.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 7 9 13 + overlap 1.000 1.000 0.871 0.769 0.750 0.775 0.842 0.912 1.000 0.658 + + + alpha 11 12 13 14 15 + beta 10 13 11 12 15 + overlap 0.912 0.648 0.897 0.850 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.15E-4 2.16E-4 2.17E-4 4.34E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.72E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 6.90E-2 7.00E-2 7.20E-2 7.37E-2 7.37E-2 7.37E-2 1.47E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 7.00E-3 9.75E-3 1.20E-2 9.59E-3 9.90E-3 1.03E-2 2.06E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.00E-2 1.22E-2 1.40E-2 1.22E-2 1.24E-2 1.30E-2 2.59E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 3.00E-3 6.50E-3 1.00E-2 5.98E-3 6.22E-3 6.45E-3 1.29E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.50E-2 1.77E-2 2.00E-2 1.67E-2 1.71E-2 1.79E-2 3.57E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.14E-4 5.15E-4 5.17E-4 4.70E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.81E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 3.00E-3 3.00E-3 3.00E-3 9.06E-4 9.09E-4 9.11E-4 9.11E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 3.15E-3 3.15E-3 3.15E-3 6.30E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.00E-2 7.10E-2 7.30E-2 7.43E-2 7.43E-2 7.43E-2 1.49E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.25E-3 3.00E-3 1.89E-3 1.94E-3 1.97E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 7.00E-3 9.00E-3 8.23E-3 8.23E-3 8.23E-3 8.23E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -31959,11 +56503,12 @@ set dft:direct F ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1.32e+04 1.32e+04 9.16e+04 4.75e+04 3.05e+04 0 0 1.88e+04 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 8.91e+07 2.22e+07 5.49e+07 0.00e+00 0.00e+00 1.50e+05 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 70200 bytes +calls: 1.95e+04 1.95e+04 8.58e+04 3.62e+04 2.08e+04 0 0 6178 +number of processes/call 1.08e+00 1.09e+00 1.27e+00 0.00e+00 0.00e+00 +bytes total: 8.26e+07 2.79e+07 3.75e+07 0.00e+00 0.00e+00 4.94e+04 +bytes remote: 3.21e+06 1.66e+06 2.51e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 113880 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -31972,25 +56517,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 23 49 + maximum number of blocks 23 54 current total bytes 0 0 - maximum total bytes 1944128 22509960 - maximum total K-bytes 1945 22510 + maximum total bytes 1354256 22510328 + maximum total K-bytes 1355 22511 maximum total M-bytes 2 23 - - - NWChem Input Module - ------------------- - - - - - + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong @@ -31998,23 +56536,25 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- + + AUTHORS + ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, - J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, + S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. Wong, Z. Zhang. + A. T. Wong, Z. Zhang. - Total times cpu: 62.8s wall: 63.4s + Total times cpu: 12.6s wall: 15.7s diff --git a/QA/tests/nwxc_nwdft_1xe/nwxc_nwdft_1xe.nw b/QA/tests/nwxc_nwdft_1xe/nwxc_nwdft_1xe.nw index 378fa2850f..d394ad26dd 100644 --- a/QA/tests/nwxc_nwdft_1xe/nwxc_nwdft_1xe.nw +++ b/QA/tests/nwxc_nwdft_1xe/nwxc_nwdft_1xe.nw @@ -69,6 +69,7 @@ end # LDA exchange set "dft:weight derivatives" T +set "dft:pstat" T dft vectors input atomic xc slater @@ -164,7 +165,7 @@ task dft energy dft direct vectors input atomic - xc xbnl07 hfexch 1.00 + xc xbnl07 hfexch cam 0.5 cam_alpha 0.0 cam_beta 1.0 end task dft energy @@ -172,7 +173,7 @@ task dft energy dft direct vectors input atomic - xc xcamb88 hfexch 1.00 + xc xcamb88 hfexch cam 0.33 cam_alpha 0.19 cam_beta 0.46 end task dft energy @@ -180,14 +181,14 @@ task dft energy dft direct vectors input atomic - xc xcamlsd hfexch 1.00 + xc xcamlsd hfexch cam 0.3 cam_alpha 0.5 cam_beta 0.5 end task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs dft vectors input atomic @@ -321,7 +322,7 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs # meta-GGA exchange @@ -457,6 +458,7 @@ dft xc hfexch optc end task dft energy +set dft:scftype RHF dft vectors input atomic @@ -887,7 +889,7 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs dft vectors input atomic @@ -948,4 +950,4 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs diff --git a/QA/tests/nwxc_nwdft_1xe/nwxc_nwdft_1xe.out b/QA/tests/nwxc_nwdft_1xe/nwxc_nwdft_1xe.out index c88c76b108..2c9e99b4ec 100644 --- a/QA/tests/nwxc_nwdft_1xe/nwxc_nwdft_1xe.out +++ b/QA/tests/nwxc_nwdft_1xe/nwxc_nwdft_1xe.out @@ -1,6 +1,6 @@ -All connections between all procs tested: SUCCESS argument 1 = nwxc_nwdft_1xe.nw - +All connections between all procs tested: SUCCESS + ============================== echo of input deck ============================== @@ -75,6 +75,7 @@ end # LDA exchange set "dft:weight derivatives" T +set "dft:pstat" T dft vectors input atomic xc slater @@ -83,6 +84,12 @@ task dft energy # GGA exchange +dft + vectors input atomic + xc becke86b +end +task dft energy + dft vectors input atomic xc becke88 @@ -164,28 +171,28 @@ task dft energy dft direct vectors input atomic - xc xbnl07 -# cam 0.5 cam_alpha 0.0 cam_beta 1.0 + xc xbnl07 hfexch + cam 0.5 cam_alpha 0.0 cam_beta 1.0 end task dft energy dft direct vectors input atomic - xc xcamb88 -# cam 0.33 cam_alpha 0.19 cam_beta 0.46 + xc xcamb88 hfexch + cam 0.33 cam_alpha 0.19 cam_beta 0.46 end task dft energy dft direct vectors input atomic - xc xcamlsd -# cam 0.3 cam_alpha 0.5 cam_beta 0.5 + xc xcamlsd hfexch + cam 0.3 cam_alpha 0.5 cam_beta 0.5 end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F #unset int:cando_txs @@ -227,13 +234,13 @@ task dft energy dft vectors input atomic - xc xrevpbe + xc revpbe end task dft energy dft vectors input atomic - xc xrpbe + xc rpbe end task dft energy @@ -306,7 +313,8 @@ task dft energy dft direct vectors input atomic - xc xm11 + xc xm11 hfexch + cam 0.25 cam_alpha 0.428 cam_beta 0.572 end task dft energy @@ -314,11 +322,11 @@ dft direct vectors input atomic xc xwpbe 1.00 hfexch 1.00 -# cam 0.3 cam_alpha 0.00 cam_beta 1.00 + cam 0.3 cam_alpha 0.00 cam_beta 1.00 end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F #unset int:cando_txs @@ -451,10 +459,12 @@ end task dft energy dft + odft vectors input atomic xc hfexch optc end task dft energy +set dft:scftype RHF dft vectors input atomic @@ -716,13 +726,13 @@ task dft energy dft vectors input atomic - xc revpbe + xc revpbe cpbe96 end task dft energy dft vectors input atomic - xc rpbe + xc rpbe cpbe96 end task dft energy @@ -794,13 +804,13 @@ task dft energy dft vectors input atomic - xc pkzb99 + xc xpkzb99 cpkzb99 end task dft energy dft vectors input atomic - xc tpss03 + xc xtpss03 ctpss03 end task dft energy @@ -952,26 +962,26 @@ set dft:direct F - - + + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + Copyright (c) 1994-2013 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -988,19 +998,19 @@ set dft:direct F --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-trunk/QA/../bin/LINUX64/nwchem - date = Thu Mar 13 20:33:43 2014 + program = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../bin/LINUX64/nwchem + date = Thu May 14 18:54:18 2015 - compiled = Thu_Mar_13_19:02:23_2014 - source = /home/d3y133/nwchem-dev/nwchem-trunk + compiled = Thu_May_14_18:45:55_2015 + source = /home/d3y133/nwchem-dev/nwchem-trunk-multivar nwchem branch = Development nwchem revision = 23985 ga revision = 10292 input = nwxc_nwdft_1xe.nw prefix = nwxc_dat. - data base = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.db + data base = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -1018,37 +1028,37 @@ set dft:direct F Directory information --------------------- - - 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir - - - - + + 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Xe 54.0000 0.00000000 0.00000000 0.00000000 - + Atomic Mass ----------- - + Xe 131.904200 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -1057,16 +1067,17 @@ set dft:direct F X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 1 geometry Xe 0.00000000 0.00000000 0.00000000 - + library name resolved from: environment - library file name is: + library file name is: < + /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../src/basis/libraries/> Basis "ao basis" -> "" (cartesian) ----- @@ -1076,59 +1087,59 @@ set dft:direct F -------------- --------------------------------------------------------- 1 S 2.87346870E+05 0.001607 1 S 4.30953010E+04 0.012300 - 1 S 9.78412850E+03 0.061803 + 1 S 9.78412850E+03 0.061802 1 S 2.75363840E+03 0.215388 - 1 S 8.95439180E+02 0.462149 + 1 S 8.95439180E+02 0.462148 1 S 3.08623680E+02 0.386397 - + 2 S 5.83956090E+02 -0.114385 2 S 7.17851100E+01 0.633225 2 S 3.12157040E+01 0.441059 - + 3 S 5.71718900E+01 -0.272283 3 S 1.04504210E+01 0.847849 3 S 4.79634320E+00 0.304904 - + 4 S 9.60140440E+00 -0.345049 4 S 2.24514470E+00 0.819619 4 S 1.03824270E+00 0.389631 - + 5 S 1.72612860E+00 0.274540 - 5 S 3.31989200E-01 -0.760948 - + 5 S 3.31989200E-01 -0.760947 + 6 S 1.31151600E-01 1.000000 - + 7 P 4.25957200E+03 0.007216 7 P 1.00747600E+03 0.055682 7 P 3.22557310E+02 0.233572 7 P 1.17306570E+02 0.504404 7 P 4.50438490E+01 0.366528 - + 8 P 1.71160830E+02 -0.025392 8 P 2.17103630E+01 0.494453 8 P 8.58627200E+00 0.573510 - + 9 P 3.92782090E+00 -0.434769 9 P 1.73472550E+00 -0.524196 9 P 7.69381300E-01 -0.118481 - + 10 P 5.21767100E-01 0.363949 10 P 2.12388600E-01 0.530251 - + 11 P 8.17809000E-02 1.000000 - + 12 D 4.43545200E+02 -0.012328 12 D 1.31561200E+02 -0.089163 12 D 1.96601230E+01 -0.499840 12 D 4.88163950E+01 -0.302543 - 12 D 7.95644190E+00 -0.313405 - + 12 D 7.95644190E+00 -0.313404 + 13 D 6.82453850E+00 -0.253755 13 D 2.60497700E+00 -0.566071 13 D 9.42219200E-01 -0.351108 - + 14 D 2.75000000E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -1138,13 +1149,86 @@ set dft:direct F Xe user specified 14 39 6s5p3d - + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1162,12 +1246,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1179,7 +1262,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1194,7 +1277,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1203,17 +1286,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Slater Exchange (JC Slater, Phys.Rev. 81, 385 (1951) doi:10.1103/PhysRev.81.385) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -1222,135 +1300,149 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 - - Time after variat. SCF: 1.9 - Time prior to 1st pass: 1.9 - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 11 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - + + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.05 12048527 + Heap Space remaining (MW): 12.74 12740770 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7222.8215418726 -7.22D+03 1.68D-02 1.40D+01 3.8 - d= 0,ls=0.0,diis 2 -7222.8340485814 -1.25D-02 1.97D-03 4.52D-03 3.9 - d= 0,ls=0.0,diis 3 -7222.8340733402 -2.48D-05 6.46D-04 7.88D-05 4.0 - d= 0,ls=0.0,diis 4 -7222.8340785814 -5.24D-06 2.36D-04 1.60D-05 4.2 - d= 0,ls=0.0,diis 5 -7222.8340811336 -2.55D-06 1.71D-05 7.30D-08 4.3 - d= 0,ls=0.0,diis 6 -7222.8340811495 -1.59D-08 1.73D-08 8.34D-14 4.4 + d= 0,ls=0.0,diis 1 -7222.8215415284 -7.22D+03 1.68D-02 1.40D+01 0.7 + d= 0,ls=0.0,diis 2 -7222.8340482073 -1.25D-02 1.97D-03 4.52D-03 0.7 + d= 0,ls=0.0,diis 3 -7222.8340733370 -2.51D-05 6.46D-04 7.88D-05 0.8 + d= 0,ls=0.0,diis 4 -7222.8340785785 -5.24D-06 2.36D-04 1.60D-05 0.8 + d= 0,ls=0.0,diis 5 -7222.8340811315 -2.55D-06 1.71D-05 7.28D-08 0.8 + d= 0,ls=0.0,diis 6 -7222.8340811473 -1.59D-08 1.84D-08 9.37D-14 0.8 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7222.834081149505 - One electron energy = -9929.606429870795 - Coulomb energy = 2877.118592185734 - Exchange-Corr. energy = -170.346243464444 + Total DFT energy = -7222.834081147349 + One electron energy = -9929.606429483076 + Coulomb energy = 2877.118591789399 + Exchange-Corr. energy = -170.346243453673 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000040242 - Total iterative time = 2.5s - + Total iterative time = 0.4s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.017421D+00 - MO Center= 5.2D-16, -2.0D-16, -1.1D-15, r^2= 1.9D-01 + MO Center= 1.5D-16, -2.9D-16, -8.4D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.083883 1 Xe pz 12 0.669076 1 Xe pz - 13 0.483772 1 Xe px 10 0.298630 1 Xe px - 9 -0.196629 1 Xe pz - + 15 1.004152 1 Xe pz 12 0.619859 1 Xe pz + 13 0.557819 1 Xe px 10 0.344339 1 Xe px + 14 0.298930 1 Xe py 11 0.184528 1 Xe py + 9 -0.182165 1 Xe pz + Vector 18 Occ=2.000000D+00 E=-5.017421D+00 - MO Center= 1.3D-15, 1.2D-15, 6.8D-16, r^2= 1.9D-01 + MO Center= -9.1D-16, 1.0D-16, 1.6D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.186785 1 Xe py 11 0.732597 1 Xe py - 8 -0.215297 1 Xe py - + 13 1.043286 1 Xe px 10 0.644016 1 Xe px + 15 -0.563441 1 Xe pz 12 -0.347809 1 Xe pz + 7 -0.189264 1 Xe px + Vector 19 Occ=2.000000D+00 E=-2.238209D+00 - MO Center= -6.1D-16, -5.8D-18, -2.0D-16, r^2= 2.5D-01 + MO Center= 4.3D-16, 6.4D-17, 5.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.863795 1 Xe dxz 24 -0.748898 1 Xe dxz - + 33 -0.966635 1 Xe dzz 28 0.887306 1 Xe dxx + 27 0.388407 1 Xe dzz 22 -0.356532 1 Xe dxx + Vector 20 Occ=2.000000D+00 E=-2.238209D+00 - MO Center= -8.9D-16, 2.9D-16, 1.4D-16, r^2= 2.5D-01 + MO Center= -2.2D-16, 1.9D-16, 1.9D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.838041 1 Xe dxy 23 -0.738550 1 Xe dxy - 32 -0.309022 1 Xe dyz - + 31 1.067044 1 Xe dyy 28 -0.594264 1 Xe dxx + 33 -0.472780 1 Xe dzz 25 -0.428753 1 Xe dyy + 22 0.238783 1 Xe dxx 27 0.189970 1 Xe dzz + Vector 21 Occ=2.000000D+00 E=-2.238209D+00 - MO Center= -1.1D-16, 1.8D-16, -6.3D-16, r^2= 2.5D-01 + MO Center= -1.0D-16, -1.9D-16, 9.7D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.838657 1 Xe dyz 26 -0.738797 1 Xe dyz - 29 0.308868 1 Xe dxy - + 29 1.860815 1 Xe dxy 23 -0.747700 1 Xe dxy + Vector 22 Occ=2.000000D+00 E=-2.238209D+00 - MO Center= 1.9D-17, 1.1D-16, 5.0D-17, r^2= 2.5D-01 + MO Center= -2.6D-16, -3.0D-16, -3.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.957332 1 Xe dyy 33 -0.905072 1 Xe dzz - 25 -0.384669 1 Xe dyy 27 0.363670 1 Xe dzz - + 32 1.395607 1 Xe dyz 30 1.232702 1 Xe dxz + 26 -0.560774 1 Xe dyz 24 -0.495316 1 Xe dxz + Vector 23 Occ=2.000000D+00 E=-2.238209D+00 - MO Center= -6.3D-16, -9.8D-17, -5.4D-17, r^2= 2.5D-01 + MO Center= -4.2D-16, 6.1D-16, -1.5D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.075273 1 Xe dxx 33 -0.582695 1 Xe dzz - 31 -0.492578 1 Xe dyy 22 -0.432059 1 Xe dxx - 27 0.234135 1 Xe dzz 25 0.197925 1 Xe dyy - + 30 1.389353 1 Xe dxz 32 -1.220703 1 Xe dyz + 24 -0.558261 1 Xe dxz 26 0.490495 1 Xe dyz + Vector 24 Occ=2.000000D+00 E=-6.250197D-01 - MO Center= 3.6D-14, -7.4D-15, 9.9D-15, r^2= 1.2D+00 + MO Center= 1.1D-14, 1.4D-15, -2.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.695705 1 Xe s 4 0.629924 1 Xe s 6 -0.467819 1 Xe s 3 -0.291312 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-2.650399D-01 - MO Center= 1.5D-14, -5.3D-15, -2.6D-15, r^2= 1.8D+00 + MO Center= -2.9D-15, -1.9D-15, 4.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.923351 1 Xe pz 15 0.555134 1 Xe pz - 21 0.254957 1 Xe pz 12 0.251959 1 Xe pz - + 16 0.551130 1 Xe px 18 -0.546721 1 Xe pz + 17 0.503498 1 Xe py 13 0.331348 1 Xe px + 15 -0.328697 1 Xe pz 14 0.302711 1 Xe py + 19 0.152179 1 Xe px 10 0.150389 1 Xe px + 21 -0.150961 1 Xe pz + Vector 26 Occ=2.000000D+00 E=-2.650399D-01 - MO Center= -1.3D-14, -1.0D-14, 2.7D-15, r^2= 1.8D+00 + MO Center= 7.4D-15, 5.7D-15, 3.5D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.881501 1 Xe px 13 0.529973 1 Xe px - 17 0.276248 1 Xe py 19 0.243401 1 Xe px - 10 0.240539 1 Xe px 14 0.166085 1 Xe py - + 18 0.664697 1 Xe pz 17 0.639262 1 Xe py + 15 0.399626 1 Xe pz 14 0.384335 1 Xe py + 21 0.183537 1 Xe pz 12 0.181379 1 Xe pz + 20 0.176514 1 Xe py 11 0.174438 1 Xe py + Vector 27 Occ=2.000000D+00 E=-2.650399D-01 - MO Center= 9.0D-15, 1.0D-14, 1.7D-15, r^2= 1.8D+00 + MO Center= 1.0D-14, 1.1D-15, -6.1D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.882065 1 Xe py 14 0.530311 1 Xe py - 16 -0.278101 1 Xe px 20 0.243557 1 Xe py - 11 0.240693 1 Xe py 13 -0.167199 1 Xe px - + 16 0.739415 1 Xe px 13 0.444548 1 Xe px + 17 -0.440444 1 Xe py 18 0.339754 1 Xe pz + 14 -0.264802 1 Xe py 15 0.204266 1 Xe pz + 19 0.204168 1 Xe px 10 0.201767 1 Xe px + Vector 28 Occ=0.000000D+00 E= 1.723541D-01 - MO Center= 2.8D-13, -6.7D-14, 2.4D-13, r^2= 4.2D+00 + MO Center= 1.9D-13, -3.6D-14, -2.0D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.916633 1 Xe s 5 1.750370 1 Xe s @@ -1358,69 +1450,79 @@ set dft:direct F 39 -1.214412 1 Xe dzz 4 0.730925 1 Xe s 28 0.653699 1 Xe dxx 31 0.653699 1 Xe dyy 33 0.653699 1 Xe dzz 3 -0.391570 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.120580D-01 - MO Center= -3.3D-13, -1.7D-14, 1.7D-14, r^2= 5.0D+00 + MO Center= -1.7D-14, -1.9D-14, -5.2D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.334648 1 Xe px 16 1.228419 1 Xe px - 13 0.499875 1 Xe px 10 0.215110 1 Xe px - + 21 -1.169338 1 Xe pz 18 1.076267 1 Xe pz + 19 -0.493707 1 Xe px 16 0.454412 1 Xe px + 15 0.437960 1 Xe pz 20 -0.416274 1 Xe py + 17 0.383141 1 Xe py 12 0.188466 1 Xe pz + 13 0.184911 1 Xe px 14 0.155910 1 Xe py + Vector 30 Occ=0.000000D+00 E= 2.120580D-01 - MO Center= -1.2D-14, -9.4D-16, -2.5D-13, r^2= 5.0D+00 + MO Center= -1.3D-14, 4.4D-14, -1.5D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.334759 1 Xe pz 18 1.228522 1 Xe pz - 15 0.499916 1 Xe pz 12 0.215128 1 Xe pz - + 20 -1.269288 1 Xe py 17 1.168262 1 Xe py + 14 0.475395 1 Xe py 21 0.382437 1 Xe pz + 18 -0.351998 1 Xe pz 11 0.204576 1 Xe py + 19 0.164416 1 Xe px 16 -0.151330 1 Xe px + Vector 31 Occ=0.000000D+00 E= 2.120580D-01 - MO Center= -5.0D-15, 6.9D-14, -2.3D-15, r^2= 5.0D+00 + MO Center= -1.6D-13, -3.0D-15, 7.1D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.335673 1 Xe py 17 1.229363 1 Xe py - 14 0.500258 1 Xe py 11 0.215275 1 Xe py - + 19 -1.230286 1 Xe px 16 1.132364 1 Xe px + 21 0.520359 1 Xe pz 18 -0.478942 1 Xe pz + 13 0.460787 1 Xe px 10 0.198290 1 Xe px + 15 -0.194893 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 3.099207D-01 - MO Center= -1.4D-14, 1.2D-15, -9.2D-15, r^2= 1.9D+00 + MO Center= 2.0D-16, -4.9D-15, 4.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.808243 1 Xe dxz 30 0.622059 1 Xe dxz - 24 -0.222467 1 Xe dxz 38 -0.178242 1 Xe dyz - + 37 0.945299 1 Xe dyy 39 -0.865533 1 Xe dzz + 31 0.325195 1 Xe dyy 33 -0.297754 1 Xe dzz + Vector 33 Occ=0.000000D+00 E= 3.099207D-01 - MO Center= -2.7D-15, 2.0D-14, -2.7D-15, r^2= 1.9D+00 + MO Center= -3.3D-15, 3.4D-17, 1.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.397738 1 Xe dyz 35 1.154696 1 Xe dxy - 32 0.480840 1 Xe dyz 29 0.397230 1 Xe dxy - 26 -0.171963 1 Xe dyz - + 36 1.753187 1 Xe dxz 30 0.603119 1 Xe dxz + 35 -0.266566 1 Xe dxy 24 -0.215694 1 Xe dxz + 34 0.209419 1 Xe dxx 38 -0.165331 1 Xe dyz + Vector 34 Occ=0.000000D+00 E= 3.099207D-01 - MO Center= -3.7D-15, 7.9D-15, 1.8D-15, r^2= 1.9D+00 + MO Center= -1.8D-15, -4.1D-16, 2.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.401612 1 Xe dxy 38 -1.147144 1 Xe dyz - 29 0.482172 1 Xe dxy 32 -0.394632 1 Xe dyz - 23 -0.172440 1 Xe dxy - + 38 1.436317 1 Xe dyz 35 -1.111911 1 Xe dxy + 32 0.494111 1 Xe dyz 29 -0.382512 1 Xe dxy + 26 -0.176710 1 Xe dyz + Vector 35 Occ=0.000000D+00 E= 3.099207D-01 - MO Center= 6.6D-15, 8.1D-16, -1.0D-14, r^2= 1.9D+00 + MO Center= -4.7D-15, -1.9D-15, -1.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.034874 1 Xe dzz 34 -0.664446 1 Xe dxx - 37 -0.370429 1 Xe dyy 33 0.356010 1 Xe dzz - 28 -0.228578 1 Xe dxx - + 35 1.189170 1 Xe dxy 38 0.884648 1 Xe dyz + 34 0.602084 1 Xe dxx 29 0.409090 1 Xe dxy + 39 -0.366758 1 Xe dzz 32 0.304330 1 Xe dyz + 37 -0.235326 1 Xe dyy 28 0.207125 1 Xe dxx + Vector 36 Occ=0.000000D+00 E= 3.099207D-01 - MO Center= 1.2D-14, -2.6D-15, 1.5D-15, r^2= 1.9D+00 + MO Center= -2.1D-14, 1.3D-14, 9.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.981187 1 Xe dyy 34 -0.811652 1 Xe dxx - 31 0.337541 1 Xe dyy 28 -0.279219 1 Xe dxx - 39 -0.169535 1 Xe dzz - + 34 0.829340 1 Xe dxx 35 -0.761992 1 Xe dxy + 38 -0.654622 1 Xe dyz 36 -0.473849 1 Xe dxz + 39 -0.456226 1 Xe dzz 37 -0.373114 1 Xe dyy + 28 0.285304 1 Xe dxx 29 -0.262135 1 Xe dxy + 32 -0.225198 1 Xe dyz 30 -0.163010 1 Xe dxz + Vector 37 Occ=0.000000D+00 E= 1.151686D+00 - MO Center= 2.0D-14, 1.2D-15, 5.6D-15, r^2= 2.8D+00 + MO Center= 6.2D-16, 1.6D-15, 2.3D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.847197 1 Xe s 34 -2.752896 1 Xe dxx @@ -1428,25 +1530,127 @@ set dft:direct F 28 1.509831 1 Xe dxx 31 1.509831 1 Xe dyy 33 1.509831 1 Xe dzz 5 -1.339540 1 Xe s 4 1.260444 1 Xe s 2 -0.153867 1 Xe s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.14E-4 3.17E-4 3.21E-4 5.36E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.35 0.35 0.35 0.37 0.37 0.37 0.37 0.0 0.0 0.0 +dft: xc 6 6 6 0.39 0.39 0.39 0.40 0.40 0.40 6.61E-2 0.0 0.0 0.0 +dft:xcrho 42 61 72 2.80E-2 3.07E-2 3.50E-2 3.07E-2 3.17E-2 3.28E-2 4.55E-4 0.0 0.0 0.0 +dft:tabcd 42 61 72 1.70E-2 2.27E-2 2.50E-2 2.38E-2 2.48E-2 2.61E-2 3.62E-4 0.0 0.0 0.0 +dft:ebf 42 61 72 1.70E-2 1.87E-2 2.20E-2 1.74E-2 1.83E-2 1.91E-2 2.65E-4 0.0 0.0 0.0 +dft:excf 42 61 72 1.00E-3 1.50E-3 2.00E-3 9.63E-4 1.01E-3 1.10E-3 1.53E-5 0.0 0.0 0.0 +dft:diag 7 7 7 1.00E-3 1.75E-3 2.00E-3 1.83E-3 1.83E-3 1.83E-3 2.61E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.96E-5 5.26E-5 5.65E-5 9.42E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 1.00E-3 1.00E-3 1.00E-3 1.03E-3 1.04E-3 1.04E-3 1.73E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 5.00E-3 3.61E-3 3.61E-3 3.61E-3 6.02E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.39 0.39 0.39 0.40 0.40 0.40 6.62E-2 0.0 0.0 0.0 +dft:dgemm 49 49 49 1.00E-3 2.25E-3 3.00E-3 3.04E-3 3.10E-3 3.12E-3 6.37E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.75E-3 4.00E-3 3.49E-3 3.53E-3 3.57E-3 3.57E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.75 0.75 0.75 0.78 0.78 0.78 0.78 0.0 0.0 0.0 +dft:total 1 1 1 0.78 0.79 0.79 0.81 0.81 0.81 0.81 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.40D+02 + with a timing overhead of 1.02D-04s - Parallel integral file used 2 records with 0 large values - - - Task times cpu: 4.4s wall: 4.4s - - + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F T T F 0.000000 1.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1464,12 +1668,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1986 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -1481,7 +1684,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1496,7 +1699,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1505,17 +1708,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Becke88 Exchange (AD Becke, Phys.Rev.A 38, 3098 (1988) doi:10.1103/PhysRevA.38.3098) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -1524,219 +1722,658 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 - - Time after variat. SCF: 6.3 - Time prior to 1st pass: 6.3 - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 11 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - + + Time after variat. SCF: 1.2 + Time prior to 1st pass: 1.2 #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.05 12048527 + Heap Space remaining (MW): 12.74 12740770 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7231.2775976279 -7.23D+03 1.38D-02 3.70D+00 8.6 - d= 0,ls=0.0,diis 2 -7231.2841249998 -6.53D-03 9.06D-04 1.32D-03 9.1 - d= 0,ls=0.0,diis 3 -7231.2841310407 -6.04D-06 9.97D-05 1.96D-06 9.7 - d= 0,ls=0.0,diis 4 -7231.2841311593 -1.19D-07 3.43D-05 1.55D-07 10.2 - d= 0,ls=0.0,diis 5 -7231.2841311882 -2.89D-08 1.01D-05 3.58D-08 10.7 - d= 0,ls=0.0,diis 6 -7231.2841311933 -5.15D-09 5.63D-09 7.55D-15 11.3 + d= 0,ls=0.0,diis 1 -7231.2154225526 -7.23D+03 1.36D-02 3.40D+00 1.6 + d= 0,ls=0.0,diis 2 -7231.2218220549 -6.40D-03 1.60D-03 1.51D-03 1.6 + d= 0,ls=0.0,diis 3 -7231.2218335846 -1.15D-05 8.00D-04 1.14D-04 1.7 + d= 0,ls=0.0,diis 4 -7231.2218473848 -1.38D-05 2.35D-04 1.62D-05 1.7 + d= 0,ls=0.0,diis 5 -7231.2218501687 -2.78D-06 7.74D-06 1.39D-08 1.8 + d= 0,ls=0.0,diis 6 -7231.2218501719 -3.20D-09 1.45D-08 6.74D-14 1.8 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7231.284131193328 - One electron energy = -9930.209091412571 - Coulomb energy = 2877.762654175066 - Exchange-Corr. energy = -178.837693955823 + Total DFT energy = -7231.221850171853 + One electron energy = -9929.981399024073 + Coulomb energy = 2877.530063080910 + Exchange-Corr. energy = -178.770514228690 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 54.000000040032 - - Total iterative time = 5.0s + Numeric. integr. density = 54.000000041239 + Total iterative time = 0.6s + DFT Final Molecular Orbital Analysis ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.046117D+00 + MO Center= 2.0D-16, -1.1D-15, -7.6D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.869670 1 Xe py 15 0.682153 1 Xe pz + 11 0.535709 1 Xe py 13 -0.436589 1 Xe px + 12 0.420201 1 Xe pz 10 -0.268935 1 Xe px + 8 -0.157191 1 Xe py + + Vector 18 Occ=2.000000D+00 E=-5.046117D+00 + MO Center= -1.2D-15, 5.3D-16, 5.1D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.973021 1 Xe pz 14 -0.616643 1 Xe py + 12 0.599373 1 Xe pz 11 -0.379847 1 Xe py + 13 0.291976 1 Xe px 10 0.179855 1 Xe px + 9 -0.175872 1 Xe pz + + Vector 19 Occ=2.000000D+00 E=-2.254051D+00 + MO Center= 1.2D-16, -1.9D-16, -7.6D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.075702 1 Xe dzz 31 -0.558778 1 Xe dyy + 28 -0.516923 1 Xe dxx 27 -0.431465 1 Xe dzz + 25 0.224127 1 Xe dyy 22 0.207338 1 Xe dxx + + Vector 20 Occ=2.000000D+00 E=-2.254051D+00 + MO Center= 2.3D-16, -3.7D-16, 1.3D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.936158 1 Xe dxx 31 -0.917679 1 Xe dyy + 22 -0.375494 1 Xe dxx 25 0.368082 1 Xe dyy + 30 0.208381 1 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.254051D+00 + MO Center= 5.6D-16, -1.6D-16, 6.3D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.858906 1 Xe dxy 23 -0.745609 1 Xe dxy + 30 -0.157543 1 Xe dxz + + Vector 22 Occ=2.000000D+00 E=-2.254051D+00 + MO Center= 6.1D-17, -1.5D-16, -7.7D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.789101 1 Xe dyz 26 -0.717610 1 Xe dyz + 30 -0.525483 1 Xe dxz 24 0.210772 1 Xe dxz + + Vector 23 Occ=2.000000D+00 E=-2.254051D+00 + MO Center= 4.0D-16, 2.2D-17, -6.7D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.769020 1 Xe dxz 24 -0.709556 1 Xe dxz + 32 0.528604 1 Xe dyz 26 -0.212023 1 Xe dyz + 29 0.158559 1 Xe dxy + + Vector 24 Occ=2.000000D+00 E=-6.285310D-01 + MO Center= -2.8D-14, 1.4D-14, 3.1D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.695753 1 Xe s 4 0.624524 1 Xe s + 6 -0.461927 1 Xe s 3 -0.287070 1 Xe s + + Vector 25 Occ=2.000000D+00 E=-2.692579D-01 + MO Center= -1.4D-14, 8.0D-15, -1.0D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.903976 1 Xe pz 15 0.542288 1 Xe pz + 21 0.253472 1 Xe pz 12 0.245507 1 Xe pz + + Vector 26 Occ=2.000000D+00 E=-2.692579D-01 + MO Center= -1.0D-14, -1.6D-14, 8.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.902173 1 Xe py 14 0.541207 1 Xe py + 20 0.252967 1 Xe py 11 0.245018 1 Xe py + + Vector 27 Occ=2.000000D+00 E=-2.692579D-01 + MO Center= 1.6D-14, 8.3D-15, 5.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.902567 1 Xe px 13 0.541443 1 Xe px + 19 0.253077 1 Xe px 10 0.245125 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.662376D-01 + MO Center= -2.7D-13, 1.8D-13, 2.4D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.959476 1 Xe s 5 1.736220 1 Xe s + 34 -1.235184 1 Xe dxx 37 -1.235184 1 Xe dyy + 39 -1.235184 1 Xe dzz 4 0.751095 1 Xe s + 28 0.670862 1 Xe dxx 31 0.670862 1 Xe dyy + 33 0.670862 1 Xe dzz 3 -0.389345 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.022182D-01 + MO Center= -3.7D-14, -1.5D-13, -4.2D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.239384 1 Xe py 17 1.143274 1 Xe py + 14 0.464417 1 Xe py 19 -0.366253 1 Xe px + 16 0.337851 1 Xe px 21 -0.335488 1 Xe pz + 18 0.309472 1 Xe pz 11 0.199368 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 2.022182D-01 + MO Center= 1.9D-13, -8.8D-14, 6.5D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.150369 1 Xe px 16 1.061161 1 Xe px + 21 -0.486739 1 Xe pz 20 0.471703 1 Xe py + 18 0.448994 1 Xe pz 17 -0.435124 1 Xe py + 13 0.431062 1 Xe px 10 0.185049 1 Xe px + 15 0.182389 1 Xe pz 14 -0.176755 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 2.022182D-01 + MO Center= 1.3D-13, 3.4D-14, -2.6D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.197205 1 Xe pz 18 1.104365 1 Xe pz + 19 0.570331 1 Xe px 16 -0.526103 1 Xe px + 15 0.448612 1 Xe pz 13 -0.213712 1 Xe px + 12 0.192583 1 Xe pz 20 0.155531 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.052826D-01 + MO Center= -2.8D-15, 2.9D-14, -2.0D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.898228 1 Xe dxy 37 -0.838219 1 Xe dyy + 39 0.666134 1 Xe dzz 38 -0.372350 1 Xe dyz + 29 0.307505 1 Xe dxy 31 -0.286961 1 Xe dyy + 33 0.228049 1 Xe dzz 34 0.172084 1 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.052826D-01 + MO Center= 8.3D-15, 4.4D-16, -5.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.929453 1 Xe dxx 39 -0.676466 1 Xe dzz + 36 0.662039 1 Xe dxz 28 0.318195 1 Xe dxx + 37 -0.252988 1 Xe dyy 33 -0.231586 1 Xe dzz + 30 0.226647 1 Xe dxz 38 0.226921 1 Xe dyz + 35 0.208330 1 Xe dxy + + Vector 34 Occ=0.000000D+00 E= 3.052826D-01 + MO Center= 6.7D-16, -3.0D-15, -5.0D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.169321 1 Xe dxy 36 -0.892436 1 Xe dxz + 38 -0.663915 1 Xe dyz 39 -0.441900 1 Xe dzz + 29 0.400313 1 Xe dxy 37 0.389631 1 Xe dyy + 30 -0.305522 1 Xe dxz 32 -0.227289 1 Xe dyz + 33 -0.151283 1 Xe dzz + + Vector 35 Occ=0.000000D+00 E= 3.052826D-01 + MO Center= 3.2D-14, -7.2D-15, -1.7D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.310195 1 Xe dxz 35 0.883248 1 Xe dxy + 34 -0.452621 1 Xe dxx 30 0.448541 1 Xe dxz + 37 0.425242 1 Xe dyy 29 0.302377 1 Xe dxy + 38 0.185862 1 Xe dyz 24 -0.160066 1 Xe dxz + 28 -0.154953 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 3.052826D-01 + MO Center= 1.7D-15, -6.2D-15, -3.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.624410 1 Xe dyz 36 -0.588240 1 Xe dxz + 32 0.556111 1 Xe dyz 35 0.553646 1 Xe dxy + 30 -0.201382 1 Xe dxz 26 -0.198454 1 Xe dyz + 29 0.189539 1 Xe dxy + + Vector 37 Occ=0.000000D+00 E= 1.148431D+00 + MO Center= -2.3D-15, 3.2D-16, 6.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.813889 1 Xe s 34 -2.744418 1 Xe dxx + 37 -2.744418 1 Xe dyy 39 -2.744418 1 Xe dzz + 28 1.504924 1 Xe dxx 31 1.504924 1 Xe dyy + 33 1.504924 1 Xe dzz 5 -1.352060 1 Xe s + 4 1.255338 1 Xe s 2 -0.153620 1 Xe s + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.14E-4 3.15E-4 3.17E-4 5.28E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.35 0.36 0.36 0.37 0.37 0.37 0.37 0.0 0.0 0.0 +dft: xc 6 6 6 0.61 0.61 0.61 0.61 0.61 0.61 0.10 0.0 0.0 0.0 +dft:xcrho 54 61 66 8.50E-2 8.77E-2 9.20E-2 8.31E-2 8.61E-2 9.01E-2 1.37E-3 0.0 0.0 0.0 +dft:tabcd 54 61 66 0.12 0.12 0.13 0.12 0.12 0.13 1.90E-3 0.0 0.0 0.0 +dft:ebf 54 61 66 5.80E-2 5.97E-2 6.20E-2 5.84E-2 5.96E-2 6.13E-2 9.29E-4 0.0 0.0 0.0 +dft:excf 54 61 66 5.00E-3 6.00E-3 7.00E-3 5.26E-3 5.48E-3 5.79E-3 8.77E-5 0.0 0.0 0.0 +dft:diag 7 7 7 0.0 2.50E-4 1.00E-3 1.79E-3 1.79E-3 1.80E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.77E-5 5.12E-5 5.46E-5 9.10E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 1.00E-3 1.00E-3 1.00E-3 1.01E-3 1.01E-3 1.01E-3 1.69E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.75E-3 5.00E-3 3.25E-3 3.26E-3 3.26E-3 5.44E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.61 0.61 0.61 0.61 0.61 0.61 0.10 0.0 0.0 0.0 +dft:dgemm 49 49 49 1.00E-3 2.25E-3 3.00E-3 2.94E-3 3.00E-3 3.02E-3 6.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.75E-3 4.00E-3 3.43E-3 3.44E-3 3.45E-3 3.45E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.97 0.98 0.99 0.99 0.99 0.99 0.99 0.0 0.0 0.0 +dft:total 1 1 1 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.40D+02 + with a timing overhead of 1.70D-04s + + + Task times cpu: 1.0s wall: 1.0s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 1.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458186 + LUMO = 0.296206 + + Time after variat. SCF: 2.2 + Time prior to 1st pass: 2.2 + + #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.74 12740770 + Stack Space remaining (MW): 13.11 13106904 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7231.2775905850 -7.23D+03 1.38D-02 3.70D+00 2.6 + d= 0,ls=0.0,diis 2 -7231.2841174279 -6.53D-03 9.05D-04 1.32D-03 2.7 + d= 0,ls=0.0,diis 3 -7231.2841310450 -1.36D-05 9.82D-05 1.91D-06 2.7 + d= 0,ls=0.0,diis 4 -7231.2841311584 -1.13D-07 3.37D-05 1.49D-07 2.8 + d= 0,ls=0.0,diis 5 -7231.2841311862 -2.78D-08 9.92D-06 3.46D-08 2.8 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -7231.284131186160 + One electron energy = -9930.205445454729 + Coulomb energy = 2877.758902254111 + Exchange-Corr. energy = -178.837587985542 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000040043 + + Total iterative time = 0.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + Vector 17 Occ=2.000000D+00 E=-5.042774D+00 - MO Center= 3.2D-16, 8.6D-17, 2.0D-16, r^2= 1.9D-01 + MO Center= 2.8D-16, 2.4D-16, 7.5D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.170465 1 Xe px 10 0.721080 1 Xe px - 7 -0.211589 1 Xe px 14 -0.178679 1 Xe py - + 15 1.163715 1 Xe pz 12 0.716922 1 Xe pz + 9 -0.210368 1 Xe pz 14 -0.172802 1 Xe py + 13 0.167244 1 Xe px + Vector 18 Occ=2.000000D+00 E=-5.042774D+00 - MO Center= -5.4D-16, 9.2D-17, 3.6D-16, r^2= 1.9D-01 + MO Center= -6.9D-16, 3.5D-17, -1.9D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.168538 1 Xe pz 12 0.719893 1 Xe pz - 9 -0.211240 1 Xe pz 14 0.174363 1 Xe py - + 13 0.868977 1 Xe px 14 0.810508 1 Xe py + 10 0.535344 1 Xe px 11 0.499324 1 Xe py + 7 -0.157088 1 Xe px + Vector 19 Occ=2.000000D+00 E=-2.251855D+00 - MO Center= -1.7D-16, -1.2D-16, -6.6D-18, r^2= 2.5D-01 + MO Center= -5.6D-16, -2.2D-16, -6.5D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.863830 1 Xe dxy 23 -0.747618 1 Xe dxy - + 29 1.791240 1 Xe dxy 23 -0.718501 1 Xe dxy + 32 0.238477 1 Xe dyz 33 -0.235818 1 Xe dzz + 31 0.182792 1 Xe dyy 30 0.179327 1 Xe dxz + Vector 20 Occ=2.000000D+00 E=-2.251855D+00 - MO Center= -1.1D-16, -4.2D-16, -7.0D-19, r^2= 2.5D-01 + MO Center= 9.3D-18, -9.7D-17, -1.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.826562 1 Xe dyz 26 -0.732669 1 Xe dyz - 30 0.363527 1 Xe dxz - + 31 0.994319 1 Xe dyy 33 -0.764131 1 Xe dzz + 25 -0.398841 1 Xe dyy 29 -0.391056 1 Xe dxy + 27 0.306508 1 Xe dzz 28 -0.230188 1 Xe dxx + 30 -0.220073 1 Xe dxz 32 0.169630 1 Xe dyz + 23 0.156860 1 Xe dxy + Vector 21 Occ=2.000000D+00 E=-2.251855D+00 - MO Center= 3.7D-16, -6.9D-17, -1.5D-16, r^2= 2.5D-01 + MO Center= 7.2D-17, -2.3D-16, -2.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.828168 1 Xe dxz 24 -0.733313 1 Xe dxz - 32 -0.366363 1 Xe dyz - + 32 1.791185 1 Xe dyz 26 -0.718479 1 Xe dyz + 30 -0.244589 1 Xe dxz 28 0.222861 1 Xe dxx + 29 -0.196483 1 Xe dxy 31 -0.191217 1 Xe dyy + Vector 22 Occ=2.000000D+00 E=-2.251855D+00 - MO Center= 2.4D-16, -3.5D-16, 4.6D-17, r^2= 2.5D-01 + MO Center= 1.1D-17, -4.6D-17, -1.3D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.998855 1 Xe dxx 31 -0.844889 1 Xe dyy - 22 -0.400660 1 Xe dxx 25 0.338901 1 Xe dyy - 33 -0.153966 1 Xe dzz - + 30 1.427689 1 Xe dxz 28 -0.643746 1 Xe dxx + 24 -0.572674 1 Xe dxz 32 0.411081 1 Xe dyz + 33 0.390804 1 Xe dzz 22 0.258219 1 Xe dxx + 31 0.252941 1 Xe dyy 26 -0.164892 1 Xe dyz + 27 -0.156759 1 Xe dzz + Vector 23 Occ=2.000000D+00 E=-2.251855D+00 - MO Center= 7.2D-17, 2.4D-17, -6.7D-16, r^2= 2.5D-01 + MO Center= -5.1D-16, -4.0D-16, -2.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.065991 1 Xe dzz 31 -0.666952 1 Xe dyy - 27 -0.427589 1 Xe dzz 28 -0.399038 1 Xe dxx - 25 0.267527 1 Xe dyy 22 0.160062 1 Xe dxx - - Vector 24 Occ=2.000000D+00 E=-6.280892D-01 - MO Center= -1.0D-14, 8.4D-15, 8.6D-15, r^2= 1.2D+00 + 30 1.141283 1 Xe dxz 28 0.800337 1 Xe dxx + 33 -0.605952 1 Xe dzz 24 -0.457791 1 Xe dxz + 22 -0.321030 1 Xe dxx 29 -0.263526 1 Xe dxy + 27 0.243059 1 Xe dzz 31 -0.194385 1 Xe dyy + + Vector 24 Occ=2.000000D+00 E=-6.280891D-01 + MO Center= -1.3D-15, 1.2D-14, -5.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.693894 1 Xe s 4 0.628980 1 Xe s 6 -0.457251 1 Xe s 3 -0.287285 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-2.687019D-01 - MO Center= -3.9D-15, 9.7D-15, 1.8D-15, r^2= 1.8D+00 + + Vector 25 Occ=2.000000D+00 E=-2.687018D-01 + MO Center= 4.9D-15, 6.3D-15, -1.3D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.858541 1 Xe px 13 0.514505 1 Xe px - 18 0.330786 1 Xe pz 19 0.236286 1 Xe px - 10 0.232936 1 Xe px 15 0.198233 1 Xe pz - - Vector 26 Occ=2.000000D+00 E=-2.687019D-01 - MO Center= -3.7D-15, -4.2D-15, 3.0D-16, r^2= 1.8D+00 + 16 0.885449 1 Xe px 13 0.530631 1 Xe px + 19 0.243692 1 Xe px 10 0.240237 1 Xe px + 17 -0.205352 1 Xe py 18 -0.176363 1 Xe pz + + Vector 26 Occ=2.000000D+00 E=-2.687018D-01 + MO Center= 1.9D-15, -9.0D-15, -8.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.882940 1 Xe py 14 0.529127 1 Xe py - 18 0.278767 1 Xe pz 20 0.243001 1 Xe py - 11 0.239556 1 Xe py 15 0.167059 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-2.687019D-01 - MO Center= -2.9D-15, -1.4D-15, 1.8D-15, r^2= 1.8D+00 + 17 0.874602 1 Xe py 14 0.524130 1 Xe py + 16 0.239979 1 Xe px 20 0.240706 1 Xe py + 11 0.237294 1 Xe py 18 0.186482 1 Xe pz + + Vector 27 Occ=2.000000D+00 E=-2.687018D-01 + MO Center= 2.7D-15, 5.7D-15, 6.3D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.818635 1 Xe pz 15 0.490591 1 Xe pz - 16 -0.346700 1 Xe px 17 -0.258707 1 Xe py - 21 0.225303 1 Xe pz 12 0.222109 1 Xe pz - 13 -0.207770 1 Xe px 14 -0.155037 1 Xe py - - Vector 28 Occ=0.000000D+00 E= 1.708735D-01 - MO Center= -1.3D-13, 6.1D-14, 5.3D-14, r^2= 4.2D+00 + 18 0.889615 1 Xe pz 15 0.533127 1 Xe pz + 21 0.244838 1 Xe pz 12 0.241367 1 Xe pz + 17 -0.224045 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.708736D-01 + MO Center= -3.1D-14, 3.6D-14, -1.2D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.930579 1 Xe s 5 1.745298 1 Xe s - 34 -1.221203 1 Xe dxx 37 -1.221203 1 Xe dyy - 39 -1.221203 1 Xe dzz 4 0.737985 1 Xe s + 34 -1.221204 1 Xe dxx 37 -1.221204 1 Xe dyy + 39 -1.221204 1 Xe dzz 4 0.737985 1 Xe s 28 0.659874 1 Xe dxx 31 0.659874 1 Xe dyy 33 0.659874 1 Xe dzz 3 -0.389479 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 2.086910D-01 - MO Center= -1.9D-14, 1.9D-14, -4.0D-14, r^2= 5.0D+00 + + Vector 29 Occ=0.000000D+00 E= 2.086911D-01 + MO Center= -1.9D-14, 2.0D-14, 2.5D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.173230 1 Xe pz 18 1.079340 1 Xe pz - 19 -0.631682 1 Xe px 16 0.581131 1 Xe px - 15 0.438063 1 Xe pz 13 0.235859 1 Xe px - 12 0.188050 1 Xe pz - - Vector 30 Occ=0.000000D+00 E= 2.086910D-01 - MO Center= 1.4D-13, -9.5D-15, -6.7D-14, r^2= 5.0D+00 + 19 -0.967919 1 Xe px 16 0.890460 1 Xe px + 21 0.861955 1 Xe pz 18 -0.792976 1 Xe pz + 13 0.361404 1 Xe px 20 0.323866 1 Xe py + 15 -0.321839 1 Xe pz 17 -0.297948 1 Xe py + 10 0.155142 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 2.086911D-01 + MO Center= -7.6D-15, -5.0D-14, 8.5D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.171809 1 Xe px 16 1.078033 1 Xe px - 21 0.616331 1 Xe pz 18 -0.567008 1 Xe pz - 13 0.437532 1 Xe px 15 -0.230127 1 Xe pz - 10 0.187822 1 Xe px 20 0.178110 1 Xe py - 17 -0.163856 1 Xe py - - Vector 31 Occ=0.000000D+00 E= 2.086910D-01 - MO Center= -1.0D-14, -7.7D-14, -3.0D-14, r^2= 5.0D+00 + 20 -1.296044 1 Xe py 17 1.192326 1 Xe py + 14 0.483919 1 Xe py 19 -0.234831 1 Xe px + 21 0.223268 1 Xe pz 16 0.216038 1 Xe px + 11 0.207735 1 Xe py 18 -0.205401 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 2.086911D-01 + MO Center= 7.4D-14, 4.1D-15, 8.8D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.320518 1 Xe py 17 1.214842 1 Xe py - 14 0.493058 1 Xe py 11 0.211658 1 Xe py - 21 0.168496 1 Xe pz 18 -0.155012 1 Xe pz - - Vector 32 Occ=0.000000D+00 E= 3.049893D-01 - MO Center= 9.9D-15, 1.2D-15, -1.2D-14, r^2= 1.9D+00 + 21 -0.995946 1 Xe pz 18 0.916243 1 Xe pz + 19 -0.890343 1 Xe px 16 0.819092 1 Xe px + 15 0.371868 1 Xe pz 13 0.332438 1 Xe px + 12 0.159634 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 3.049894D-01 + MO Center= -2.4D-15, -5.4D-15, 8.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.970981 1 Xe dxx 39 -0.787187 1 Xe dzz - 28 0.332547 1 Xe dxx 35 0.288121 1 Xe dxy - 33 -0.269600 1 Xe dzz 37 -0.183795 1 Xe dyy - 38 -0.165378 1 Xe dyz - - Vector 33 Occ=0.000000D+00 E= 3.049893D-01 - MO Center= 6.1D-15, -2.5D-15, -2.1D-15, r^2= 1.9D+00 + 37 0.994714 1 Xe dyy 39 -0.779315 1 Xe dzz + 31 0.340675 1 Xe dyy 33 -0.266904 1 Xe dzz + 34 -0.215399 1 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.049894D-01 + MO Center= -4.7D-15, 2.2D-15, -8.7D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.735037 1 Xe dxy 29 0.594225 1 Xe dxy - 38 -0.405635 1 Xe dyz 23 -0.212076 1 Xe dxy - 34 -0.179117 1 Xe dxx 36 -0.169769 1 Xe dxz - - Vector 34 Occ=0.000000D+00 E= 3.049893D-01 - MO Center= 4.6D-15, -3.3D-17, -3.1D-15, r^2= 1.9D+00 + 34 0.962790 1 Xe dxx 39 -0.660578 1 Xe dzz + 38 0.459756 1 Xe dyz 36 0.347657 1 Xe dxz + 28 0.329742 1 Xe dxx 37 -0.302212 1 Xe dyy + 35 0.250196 1 Xe dxy 33 -0.226239 1 Xe dzz + 32 0.157460 1 Xe dyz + + Vector 34 Occ=0.000000D+00 E= 3.049894D-01 + MO Center= -4.4D-15, -7.5D-15, 4.9D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.775129 1 Xe dxz 30 0.607956 1 Xe dxz - 38 0.306539 1 Xe dyz 35 0.237655 1 Xe dxy - 24 -0.216977 1 Xe dxz - - Vector 35 Occ=0.000000D+00 E= 3.049893D-01 - MO Center= 6.1D-17, 1.2D-14, 1.8D-14, r^2= 1.9D+00 + 35 1.784973 1 Xe dxy 29 0.611328 1 Xe dxy + 38 -0.246156 1 Xe dyz 23 -0.218180 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 3.049894D-01 + MO Center= -1.5D-14, -1.3D-14, 2.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.398604 1 Xe dyz 37 -0.614138 1 Xe dyy - 32 0.479002 1 Xe dyz 39 0.362325 1 Xe dzz - 35 0.339267 1 Xe dxy 36 -0.298757 1 Xe dxz - 34 0.251814 1 Xe dxx 31 -0.210334 1 Xe dyy - 26 -0.170954 1 Xe dyz - - Vector 36 Occ=0.000000D+00 E= 3.049893D-01 - MO Center= 1.3D-14, -1.9D-14, 6.6D-14, r^2= 1.9D+00 + 38 1.251269 1 Xe dyz 36 1.179395 1 Xe dxz + 32 0.428542 1 Xe dyz 30 0.403926 1 Xe dxz + 34 -0.331449 1 Xe dxx 39 0.225634 1 Xe dzz + 26 -0.152945 1 Xe dyz + + Vector 36 Occ=0.000000D+00 E= 3.049894D-01 + MO Center= 2.3D-15, -2.1D-15, 8.2D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.030637 1 Xe dyz 37 0.828917 1 Xe dyy - 39 -0.578568 1 Xe dzz 32 0.352978 1 Xe dyz - 31 0.283892 1 Xe dyy 34 -0.250348 1 Xe dxx - 33 -0.198151 1 Xe dzz 35 0.198023 1 Xe dxy - 36 -0.183576 1 Xe dxz - + 36 1.335105 1 Xe dxz 38 -1.208848 1 Xe dyz + 30 0.457254 1 Xe dxz 32 -0.414013 1 Xe dyz + 35 -0.211388 1 Xe dxy 24 -0.163192 1 Xe dxz + Vector 37 Occ=0.000000D+00 E= 1.150559D+00 - MO Center= 3.7D-16, 1.1D-16, 4.2D-15, r^2= 2.8D+00 + MO Center= 8.9D-18, 1.0D-15, 6.0D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.835959 1 Xe s 34 -2.749324 1 Xe dxx @@ -1744,25 +2381,127 @@ set dft:direct F 28 1.505178 1 Xe dxx 31 1.505178 1 Xe dyy 33 1.505178 1 Xe dzz 5 -1.342212 1 Xe s 4 1.253193 1 Xe s 2 -0.153845 1 Xe s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.56E-4 2.57E-4 2.59E-4 5.18E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.0 0.0 0.0 +dft: xc 5 5 5 0.56 0.56 0.56 0.56 0.56 0.56 0.11 0.0 0.0 0.0 +dft:xcrho 40 51 65 7.20E-2 7.45E-2 7.70E-2 7.11E-2 7.27E-2 7.63E-2 1.17E-3 0.0 0.0 0.0 +dft:tabcd 40 51 65 9.80E-2 0.10 0.11 9.80E-2 0.10 0.11 1.63E-3 0.0 0.0 0.0 +dft:ebf 40 51 65 4.50E-2 5.00E-2 5.40E-2 4.79E-2 5.02E-2 5.34E-2 8.21E-4 0.0 0.0 0.0 +dft:excf 40 51 65 2.00E-3 3.75E-3 5.00E-3 4.39E-3 4.60E-3 4.82E-3 7.41E-5 0.0 0.0 0.0 +dft:diag 6 6 6 2.00E-3 2.00E-3 2.00E-3 1.54E-3 1.55E-3 1.55E-3 2.58E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.15E-5 4.43E-5 4.82E-5 9.63E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 9.99E-4 9.99E-4 1.00E-3 8.39E-4 8.40E-4 8.42E-4 1.68E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 2.78E-3 2.78E-3 2.78E-3 5.56E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.56 0.56 0.56 0.56 0.56 0.56 0.11 0.0 0.0 0.0 +dft:dgemm 41 41 41 3.00E-3 3.50E-3 4.00E-3 2.46E-3 2.52E-3 2.54E-3 6.19E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.25E-3 3.00E-3 3.47E-3 3.48E-3 3.49E-3 3.49E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.93 0.93 0.94 0.94 0.94 0.94 0.94 0.0 0.0 0.0 +dft:total 1 1 1 0.96 0.97 0.97 0.98 0.98 0.98 0.98 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.85D+02 + with a timing overhead of 1.14D-04s - Parallel integral file used 2 records with 0 large values - - - Task times cpu: 6.8s wall: 6.8s - - + Task times cpu: 1.0s wall: 1.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.194300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F T T F 0.000000 1.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1780,12 +2519,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -1797,7 +2536,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1812,7 +2551,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1821,18 +2560,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.19430000 Hartree-Fock Exchange - 1.00000000 B97 Exchange (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -1841,134 +2574,151 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 - - Time after variat. SCF: 13.1 - Time prior to 1st pass: 13.1 - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 11 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - + + Time after variat. SCF: 3.2 + Time prior to 1st pass: 3.2 #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.05 12048527 + Heap Space remaining (MW): 12.74 12740770 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7229.8982283854 -7.23D+03 1.07D-02 2.94D+00 15.5 - d= 0,ls=0.0,diis 2 -7229.9022916514 -4.06D-03 8.24D-04 6.31D-04 16.0 - d= 0,ls=0.0,diis 3 -7229.9022969469 -5.30D-06 7.96D-05 1.79D-06 16.6 - d= 0,ls=0.0,diis 4 -7229.9022970342 -8.73D-08 2.86D-05 2.26D-07 17.2 - d= 0,ls=0.0,diis 5 -7229.9022970623 -2.81D-08 4.24D-06 5.17D-09 17.8 + d= 0,ls=0.0,diis 1 -7229.8982276775 -7.23D+03 1.07D-02 2.94D+00 3.6 + d= 0,ls=0.0,diis 2 -7229.9022909000 -4.06D-03 8.24D-04 6.31D-04 3.7 + d= 0,ls=0.0,diis 3 -7229.9022969436 -6.04D-06 7.98D-05 1.79D-06 3.7 + d= 0,ls=0.0,diis 4 -7229.9022970313 -8.77D-08 2.87D-05 2.28D-07 3.8 + d= 0,ls=0.0,diis 5 -7229.9022970597 -2.84D-08 4.23D-06 5.14D-09 3.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7229.902297062321 - One electron energy = -9930.321102799246 - Coulomb energy = 2877.883524685046 - Exchange-Corr. energy = -177.464718948121 + Total DFT energy = -7229.902297059665 + One electron energy = -9930.321098194880 + Coulomb energy = 2877.883519953995 + Exchange-Corr. energy = -177.464718818781 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000039184 - Total iterative time = 4.6s - + Total iterative time = 0.7s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.229701D+00 - MO Center= 6.0D-16, 8.3D-16, 7.2D-17, r^2= 1.9D-01 + MO Center= -6.2D-18, -3.2D-16, 2.6D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.182297 1 Xe px 10 0.727506 1 Xe px - 7 -0.213423 1 Xe px - + 14 0.854182 1 Xe py 13 0.680879 1 Xe px + 11 0.525606 1 Xe py 15 -0.469376 1 Xe pz + 10 0.418967 1 Xe px 12 -0.288822 1 Xe pz + 8 -0.154193 1 Xe py + Vector 18 Occ=2.000000D+00 E=-5.229701D+00 - MO Center= -3.2D-16, -7.8D-16, 1.1D-16, r^2= 1.9D-01 + MO Center= -2.7D-16, -1.0D-15, -2.5D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.180605 1 Xe py 11 0.726464 1 Xe py - 8 -0.213117 1 Xe py - + 13 0.894955 1 Xe px 14 -0.774690 1 Xe py + 10 0.550695 1 Xe px 11 -0.476692 1 Xe py + 7 -0.161553 1 Xe px + Vector 19 Occ=2.000000D+00 E=-2.352417D+00 - MO Center= -2.2D-16, -7.9D-16, 2.5D-16, r^2= 2.5D-01 + MO Center= 8.4D-17, -2.3D-16, 3.3D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.655770 1 Xe dxy 23 -0.662988 1 Xe dxy - 32 -0.665253 1 Xe dyz 30 -0.546913 1 Xe dxz - 26 0.266374 1 Xe dyz 24 0.218990 1 Xe dxz - + 33 1.020553 1 Xe dzz 31 -0.805905 1 Xe dyy + 27 -0.408640 1 Xe dzz 25 0.322693 1 Xe dyy + 28 -0.214648 1 Xe dxx + Vector 20 Occ=2.000000D+00 E=-2.352417D+00 - MO Center= -1.3D-16, -2.1D-16, -2.6D-16, r^2= 2.5D-01 + MO Center= 2.3D-16, -2.0D-17, 5.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.250210 1 Xe dyz 30 1.085550 1 Xe dxz - 29 0.860939 1 Xe dxy 26 -0.500597 1 Xe dyz - 24 -0.434665 1 Xe dxz 23 -0.344729 1 Xe dxy - + 29 1.610309 1 Xe dxy 30 -0.856076 1 Xe dxz + 23 -0.644784 1 Xe dxy 32 0.388543 1 Xe dyz + 24 0.342782 1 Xe dxz 26 -0.155577 1 Xe dyz + Vector 21 Occ=2.000000D+00 E=-2.352417D+00 - MO Center= 4.3D-16, -3.7D-16, 2.5D-16, r^2= 2.5D-01 + MO Center= 8.5D-16, 2.1D-16, 2.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.416116 1 Xe dxz 32 -1.215470 1 Xe dyz - 24 -0.567027 1 Xe dxz 26 0.486687 1 Xe dyz - + 30 1.515242 1 Xe dxz 29 0.795454 1 Xe dxy + 24 -0.606719 1 Xe dxz 28 0.425302 1 Xe dxx + 23 -0.318508 1 Xe dxy 31 -0.263974 1 Xe dyy + 22 -0.170295 1 Xe dxx 33 -0.161329 1 Xe dzz + Vector 22 Occ=2.000000D+00 E=-2.352417D+00 - MO Center= 1.3D-16, -1.1D-15, 2.7D-16, r^2= 2.5D-01 + MO Center= 3.1D-16, 2.3D-16, -1.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.076958 1 Xe dyy 28 -0.567126 1 Xe dxx - 33 -0.509832 1 Xe dzz 25 -0.431225 1 Xe dyy - 22 0.227083 1 Xe dxx 27 0.204142 1 Xe dzz - + 28 0.961195 1 Xe dxx 30 -0.669690 1 Xe dxz + 31 -0.660942 1 Xe dyy 22 -0.384872 1 Xe dxx + 29 -0.303023 1 Xe dxy 33 -0.300253 1 Xe dzz + 24 0.268151 1 Xe dxz 25 0.264648 1 Xe dyy + 32 -0.203009 1 Xe dyz + Vector 23 Occ=2.000000D+00 E=-2.352417D+00 - MO Center= 7.3D-16, -1.0D-17, 3.2D-16, r^2= 2.5D-01 + MO Center= -3.2D-18, 4.9D-16, -2.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.949203 1 Xe dzz 28 0.916196 1 Xe dxx - 27 0.380071 1 Xe dzz 22 -0.366854 1 Xe dxx - + 32 1.813471 1 Xe dyz 26 -0.726133 1 Xe dyz + 29 -0.397018 1 Xe dxy 23 0.158970 1 Xe dxy + Vector 24 Occ=2.000000D+00 E=-6.863585D-01 - MO Center= -1.6D-14, 2.7D-14, -4.8D-15, r^2= 1.2D+00 + MO Center= -1.5D-14, 2.5D-15, -4.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.691797 1 Xe s 4 0.599185 1 Xe s 6 -0.454243 1 Xe s 3 -0.283888 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-3.024429D-01 - MO Center= 5.4D-15, 1.2D-14, -3.2D-15, r^2= 1.8D+00 + MO Center= -6.8D-15, 3.1D-17, 2.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.921014 1 Xe px 13 0.550776 1 Xe px - 10 0.248913 1 Xe px 19 0.250130 1 Xe px - + 17 0.895340 1 Xe py 14 0.535422 1 Xe py + 11 0.241974 1 Xe py 20 0.243157 1 Xe py + 16 0.204085 1 Xe px + Vector 26 Occ=2.000000D+00 E=-3.024429D-01 - MO Center= -5.4D-15, 1.1D-14, 3.1D-15, r^2= 1.8D+00 + MO Center= -3.5D-15, -6.6D-16, 4.9D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.924101 1 Xe pz 15 0.552622 1 Xe pz - 12 0.249747 1 Xe pz 21 0.250968 1 Xe pz - + 18 0.887278 1 Xe pz 15 0.530602 1 Xe pz + 12 0.239796 1 Xe pz 21 0.240968 1 Xe pz + 16 0.204011 1 Xe px 17 -0.181669 1 Xe py + Vector 27 Occ=2.000000D+00 E=-3.024429D-01 - MO Center= -2.1D-15, -1.7D-14, -2.5D-16, r^2= 1.8D+00 + MO Center= 5.9D-15, -2.3D-15, -5.1D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.924998 1 Xe py 14 0.553158 1 Xe py - 11 0.249990 1 Xe py 20 0.251212 1 Xe py - + 16 0.882392 1 Xe px 13 0.527680 1 Xe px + 10 0.238475 1 Xe px 19 0.239641 1 Xe px + 18 -0.236687 1 Xe pz 17 -0.165077 1 Xe py + Vector 28 Occ=0.000000D+00 E= 2.030314D-01 - MO Center= -3.0D-13, -1.2D-13, -3.8D-13, r^2= 4.2D+00 + MO Center= -8.4D-13, 1.6D-13, 1.1D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.999532 1 Xe s 5 1.732506 1 Xe s @@ -1976,94 +2726,200 @@ set dft:direct F 39 -1.254615 1 Xe dzz 4 0.753179 1 Xe s 28 0.677135 1 Xe dxx 31 0.677135 1 Xe dyy 33 0.677135 1 Xe dzz 3 -0.389469 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.355502D-01 - MO Center= 1.5D-14, -2.4D-14, 3.9D-13, r^2= 5.0D+00 + MO Center= 6.9D-13, -1.2D-13, -3.9D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.333787 1 Xe pz 18 1.224713 1 Xe pz - 15 0.496095 1 Xe pz 12 0.212563 1 Xe pz - + 19 -1.151441 1 Xe px 16 1.057279 1 Xe px + 21 0.652388 1 Xe pz 18 -0.599037 1 Xe pz + 13 0.428272 1 Xe px 15 -0.242652 1 Xe pz + 20 0.186180 1 Xe py 10 0.183503 1 Xe px + 17 -0.170955 1 Xe py + Vector 30 Occ=0.000000D+00 E= 2.355502D-01 - MO Center= 2.9D-13, 2.3D-15, -1.2D-14, r^2= 5.0D+00 + MO Center= 1.5D-13, 1.3D-14, 2.9D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.335026 1 Xe px 16 1.225851 1 Xe px - 13 0.496555 1 Xe px 10 0.212760 1 Xe px - + 21 -1.158008 1 Xe pz 18 1.063309 1 Xe pz + 19 -0.664929 1 Xe px 16 0.610553 1 Xe px + 15 0.430715 1 Xe pz 13 0.247317 1 Xe px + 12 0.184549 1 Xe pz + Vector 31 Occ=0.000000D+00 E= 2.355502D-01 - MO Center= -3.5D-15, 1.2D-13, 4.3D-15, r^2= 5.0D+00 + MO Center= -5.6D-15, -6.6D-14, 7.7D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.334830 1 Xe py 17 1.225671 1 Xe py - 14 0.496482 1 Xe py 11 0.212729 1 Xe py - + 20 -1.322290 1 Xe py 17 1.214156 1 Xe py + 14 0.491818 1 Xe py 11 0.210730 1 Xe py + Vector 32 Occ=0.000000D+00 E= 3.397984D-01 - MO Center= 2.2D-15, -1.1D-14, 5.7D-15, r^2= 1.9D+00 + MO Center= -5.2D-16, 7.3D-16, -2.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.049415 1 Xe dyy 34 -0.535055 1 Xe dxx - 39 -0.514360 1 Xe dzz 31 0.358502 1 Xe dyy - 28 -0.182786 1 Xe dxx 33 -0.175716 1 Xe dzz - + 37 1.011494 1 Xe dyy 39 -0.748070 1 Xe dzz + 31 0.345547 1 Xe dyy 34 -0.263424 1 Xe dxx + 33 -0.255556 1 Xe dzz + Vector 33 Occ=0.000000D+00 E= 3.397984D-01 - MO Center= 5.7D-15, 1.5D-17, -2.5D-15, r^2= 1.9D+00 + MO Center= 1.7D-14, 9.0D-16, -9.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -0.914794 1 Xe dzz 34 0.902845 1 Xe dxx - 33 -0.312513 1 Xe dzz 28 0.308431 1 Xe dxx - + 34 1.015885 1 Xe dxx 39 -0.736074 1 Xe dzz + 28 0.347047 1 Xe dxx 37 -0.279810 1 Xe dyy + 33 -0.251458 1 Xe dzz + Vector 34 Occ=0.000000D+00 E= 3.397984D-01 - MO Center= 7.8D-17, -7.3D-15, 7.2D-16, r^2= 1.9D+00 + MO Center= 2.6D-15, 6.3D-16, 3.7D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.782973 1 Xe dyz 32 0.609101 1 Xe dyz - 35 -0.349016 1 Xe dxy 26 -0.216976 1 Xe dyz - + 36 1.795744 1 Xe dxz 30 0.613463 1 Xe dxz + 35 0.279765 1 Xe dxy 24 -0.218530 1 Xe dxz + Vector 35 Occ=0.000000D+00 E= 3.397984D-01 - MO Center= 1.0D-14, -2.6D-15, -1.7D-15, r^2= 1.9D+00 + MO Center= 6.1D-15, 5.8D-15, -7.5D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.514603 1 Xe dxy 36 0.950167 1 Xe dxz - 29 0.517420 1 Xe dxy 38 0.327720 1 Xe dyz - 30 0.324597 1 Xe dxz 23 -0.184317 1 Xe dxy - + 35 1.795097 1 Xe dxy 29 0.613242 1 Xe dxy + 36 -0.280761 1 Xe dxz 23 -0.218451 1 Xe dxy + Vector 36 Occ=0.000000D+00 E= 3.397984D-01 - MO Center= 3.1D-15, -3.3D-15, 5.1D-15, r^2= 1.9D+00 + MO Center= 2.8D-17, 2.9D-15, -1.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.548544 1 Xe dxz 35 -0.942553 1 Xe dxy - 30 0.529015 1 Xe dxz 29 -0.321996 1 Xe dxy - 24 -0.188447 1 Xe dxz - + 38 1.816569 1 Xe dyz 32 0.620578 1 Xe dyz + 26 -0.221064 1 Xe dyz + Vector 37 Occ=0.000000D+00 E= 1.200824D+00 - MO Center= 3.5D-17, 4.4D-15, 2.2D-15, r^2= 2.8D+00 + MO Center= 4.7D-15, -1.3D-15, -2.0D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.797480 1 Xe s 34 -2.747201 1 Xe dxx - 37 -2.747201 1 Xe dyy 39 -2.747201 1 Xe dzz + 6 5.797480 1 Xe s 34 -2.747200 1 Xe dxx + 37 -2.747200 1 Xe dyy 39 -2.747200 1 Xe dzz 28 1.542189 1 Xe dxx 31 1.542189 1 Xe dyy 33 1.542189 1 Xe dzz 5 -1.400519 1 Xe s 4 1.323990 1 Xe s 2 -0.152536 1 Xe s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.56E-4 2.58E-4 2.59E-4 5.18E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.0 0.0 0.0 +dft: xc 5 5 5 0.63 0.64 0.65 0.65 0.65 0.65 0.13 0.0 0.0 0.0 +dft:xcrho 40 51 65 6.40E-2 6.60E-2 7.00E-2 6.57E-2 6.94E-2 7.54E-2 1.16E-3 0.0 0.0 0.0 +dft:tabcd 40 51 65 9.70E-2 9.92E-2 0.10 9.70E-2 1.00E-1 0.10 1.58E-3 0.0 0.0 0.0 +dft:ebf 40 51 65 4.80E-2 4.90E-2 5.00E-2 4.79E-2 5.05E-2 5.31E-2 8.17E-4 0.0 0.0 0.0 +dft:excf 40 51 65 8.30E-2 8.82E-2 9.40E-2 8.31E-2 9.00E-2 9.60E-2 1.48E-3 0.0 0.0 0.0 +dft:diag 6 6 6 2.00E-3 2.00E-3 2.00E-3 1.56E-3 1.56E-3 1.56E-3 2.61E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.12E-5 4.27E-5 4.41E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 8.36E-4 8.38E-4 8.42E-4 1.68E-4 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 3.80E-3 3.81E-3 3.81E-3 7.61E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.63 0.65 0.65 0.65 0.65 0.65 0.13 0.0 0.0 0.0 +dft:dgemm 41 41 41 2.00E-3 2.50E-3 3.00E-3 3.46E-3 3.51E-3 3.54E-3 8.62E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.00E-3 3.00E-3 3.41E-3 3.43E-3 3.43E-3 3.43E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.00 1.0 1.0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 +dft:total 1 1 1 1.0 1.0 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.85D+02 + with a timing overhead of 1.42D-04s - Parallel integral file used 2 records with 0 large values - - - Task times cpu: 6.5s wall: 6.5s - - + Task times cpu: 1.1s wall: 1.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F T T F 0.000000 1.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2081,12 +2937,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -2098,7 +2954,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2113,7 +2969,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2122,18 +2978,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-1 Exchange (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -2142,133 +2992,147 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 - - Time after variat. SCF: 19.6 - Time prior to 1st pass: 19.6 - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 11 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - + + Time after variat. SCF: 4.3 + Time prior to 1st pass: 4.3 #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.05 12048527 + Heap Space remaining (MW): 12.74 12740770 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7229.8327098113 -7.23D+03 1.04D-02 2.58D+00 22.0 - d= 0,ls=0.0,diis 2 -7229.8365437408 -3.83D-03 1.11D-03 7.00D-04 22.5 - d= 0,ls=0.0,diis 3 -7229.8365532047 -9.46D-06 3.29D-04 2.30D-05 23.1 - d= 0,ls=0.0,diis 4 -7229.8365556045 -2.40D-06 9.43D-05 2.95D-06 23.7 - d= 0,ls=0.0,diis 5 -7229.8365560412 -4.37D-07 3.27D-06 2.56D-09 24.3 + d= 0,ls=0.0,diis 1 -7229.8327091172 -7.23D+03 1.04D-02 2.58D+00 4.7 + d= 0,ls=0.0,diis 2 -7229.8365429975 -3.83D-03 1.11D-03 7.00D-04 4.7 + d= 0,ls=0.0,diis 3 -7229.8365531982 -1.02D-05 3.29D-04 2.30D-05 4.8 + d= 0,ls=0.0,diis 4 -7229.8365556012 -2.40D-06 9.43D-05 2.95D-06 4.9 + d= 0,ls=0.0,diis 5 -7229.8365560386 -4.37D-07 3.25D-06 2.52D-09 4.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7229.836556041188 - One electron energy = -9930.160018698325 - Coulomb energy = 2877.719019328195 - Exchange-Corr. energy = -177.395556671059 + Total DFT energy = -7229.836556038554 + One electron energy = -9930.160011077112 + Coulomb energy = 2877.719011499042 + Exchange-Corr. energy = -177.395556460484 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000039664 - Total iterative time = 4.6s - + Total iterative time = 0.7s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.242783D+00 - MO Center= -1.7D-16, 3.5D-17, 7.4D-17, r^2= 1.9D-01 + + Vector 17 Occ=2.000000D+00 E=-5.242782D+00 + MO Center= 6.6D-17, -8.4D-16, -1.6D-15, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.068248 1 Xe pz 12 0.657311 1 Xe pz - 13 -0.505431 1 Xe px 10 -0.311000 1 Xe px - 9 -0.192831 1 Xe pz - - Vector 18 Occ=2.000000D+00 E=-5.242783D+00 - MO Center= 1.2D-16, 6.8D-16, 3.9D-16, r^2= 1.9D-01 + 15 1.078501 1 Xe pz 12 0.663620 1 Xe pz + 14 0.478801 1 Xe py 11 0.294614 1 Xe py + 9 -0.194682 1 Xe pz + + Vector 18 Occ=2.000000D+00 E=-5.242782D+00 + MO Center= 5.8D-16, -2.0D-16, -2.3D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.174838 1 Xe py 11 0.722898 1 Xe py - 8 -0.212071 1 Xe py 15 0.171527 1 Xe pz - + 13 1.179155 1 Xe px 10 0.725554 1 Xe px + 7 -0.212851 1 Xe px + Vector 19 Occ=2.000000D+00 E=-2.358429D+00 - MO Center= 2.0D-17, 8.4D-18, 4.8D-16, r^2= 2.5D-01 + MO Center= 2.7D-17, -3.6D-16, 5.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.865213 1 Xe dxz 24 -0.746882 1 Xe dxz - + 33 1.021249 1 Xe dzz 31 -0.802372 1 Xe dyy + 27 -0.408936 1 Xe dzz 25 0.321292 1 Xe dyy + 28 -0.218877 1 Xe dxx + Vector 20 Occ=2.000000D+00 E=-2.358429D+00 - MO Center= -9.5D-18, 1.9D-16, -2.5D-16, r^2= 2.5D-01 + MO Center= -7.8D-16, 1.5D-15, 6.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.865327 1 Xe dyz 26 -0.746928 1 Xe dyz - + 28 1.039928 1 Xe dxx 31 -0.700510 1 Xe dyy + 22 -0.416415 1 Xe dxx 33 -0.339418 1 Xe dzz + 29 0.326652 1 Xe dxy 25 0.280503 1 Xe dyy + Vector 21 Occ=2.000000D+00 E=-2.358429D+00 - MO Center= -2.1D-16, 4.7D-16, -4.2D-18, r^2= 2.5D-01 + MO Center= -1.0D-16, -2.6D-16, 2.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.865451 1 Xe dxy 23 -0.746977 1 Xe dxy - + 30 1.655227 1 Xe dxz 29 -0.782446 1 Xe dxy + 24 -0.662798 1 Xe dxz 32 0.333416 1 Xe dyz + 23 0.313312 1 Xe dxy + Vector 22 Occ=2.000000D+00 E=-2.358429D+00 - MO Center= 1.2D-16, 1.7D-17, -6.3D-17, r^2= 2.5D-01 + MO Center= 7.3D-16, 4.3D-16, 2.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.046481 1 Xe dxx 31 -0.745467 1 Xe dyy - 22 -0.419039 1 Xe dxx 33 -0.301014 1 Xe dzz - 25 0.298505 1 Xe dyy - + 29 1.609609 1 Xe dxy 30 0.660543 1 Xe dxz + 23 -0.644531 1 Xe dxy 32 0.614849 1 Xe dyz + 24 -0.264499 1 Xe dxz 26 -0.246202 1 Xe dyz + 28 -0.150987 1 Xe dxx + Vector 23 Occ=2.000000D+00 E=-2.358429D+00 - MO Center= 5.3D-17, 1.5D-18, -2.0D-16, r^2= 2.5D-01 + MO Center= -1.0D-16, 3.0D-16, 1.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.034496 1 Xe dzz 31 -0.777883 1 Xe dyy - 27 -0.414240 1 Xe dzz 25 0.311485 1 Xe dyy - 28 -0.256613 1 Xe dxx - + 32 1.727600 1 Xe dyz 26 -0.691778 1 Xe dyz + 30 -0.552148 1 Xe dxz 29 -0.411328 1 Xe dxy + 24 0.221095 1 Xe dxz 23 0.164707 1 Xe dxy + Vector 24 Occ=2.000000D+00 E=-6.906898D-01 - MO Center= -2.0D-15, -9.5D-15, 7.0D-15, r^2= 1.2D+00 + MO Center= 6.4D-15, -1.4D-15, -5.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.691632 1 Xe s 4 0.594950 1 Xe s 6 -0.457501 1 Xe s 3 -0.283452 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-3.049185D-01 - MO Center= 3.8D-14, 2.1D-14, 9.4D-15, r^2= 1.8D+00 + MO Center= 1.4D-15, 1.3D-16, -2.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.901850 1 Xe px 13 0.539649 1 Xe px - 19 0.246790 1 Xe px 10 0.243891 1 Xe px - 17 0.214318 1 Xe py - + 17 0.839582 1 Xe py 14 0.502389 1 Xe py + 16 -0.390820 1 Xe px 13 -0.233859 1 Xe px + 20 0.229750 1 Xe py 11 0.227052 1 Xe py + Vector 26 Occ=2.000000D+00 E=-3.049185D-01 - MO Center= -4.9D-15, 3.9D-15, 2.3D-15, r^2= 1.8D+00 + MO Center= 3.0D-15, 1.1D-15, -2.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.899497 1 Xe py 14 0.538241 1 Xe py - 20 0.246146 1 Xe py 11 0.243255 1 Xe py - 16 -0.213567 1 Xe px - + 18 0.920441 1 Xe pz 15 0.550773 1 Xe pz + 21 0.251877 1 Xe pz 12 0.248919 1 Xe pz + Vector 27 Occ=2.000000D+00 E=-3.049185D-01 - MO Center= -1.3D-15, -3.8D-15, -2.4D-15, r^2= 1.8D+00 + MO Center= -1.7D-14, -1.1D-14, 5.9D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.924499 1 Xe pz 15 0.553202 1 Xe pz - 21 0.252988 1 Xe pz 12 0.250016 1 Xe pz - + 16 0.833376 1 Xe px 13 0.498676 1 Xe px + 17 0.392849 1 Xe py 14 0.235073 1 Xe py + 19 0.228052 1 Xe px 10 0.225373 1 Xe px + Vector 28 Occ=0.000000D+00 E= 2.041269D-01 - MO Center= -1.2D-13, -2.3D-13, 4.4D-14, r^2= 4.2D+00 + MO Center= 1.3D-13, -4.0D-13, -1.7D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.009099 1 Xe s 5 1.731025 1 Xe s @@ -2276,72 +3140,77 @@ set dft:direct F 39 -1.259278 1 Xe dzz 4 0.754870 1 Xe s 28 0.679240 1 Xe dxx 31 0.679240 1 Xe dyy 33 0.679240 1 Xe dzz 3 -0.389497 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.369021D-01 - MO Center= 7.1D-14, 2.5D-13, 1.6D-14, r^2= 5.0D+00 + MO Center= -1.4D-13, 4.4D-13, 6.6D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.302715 1 Xe py 17 1.197481 1 Xe py - 14 0.485308 1 Xe py 19 -0.289788 1 Xe px - 16 0.266379 1 Xe px 11 0.207949 1 Xe py - + 20 -1.260128 1 Xe py 17 1.158334 1 Xe py + 14 0.469443 1 Xe py 19 0.384545 1 Xe px + 16 -0.353481 1 Xe px 21 -0.222521 1 Xe pz + 18 0.204545 1 Xe pz 11 0.201151 1 Xe py + Vector 30 Occ=0.000000D+00 E= 2.369021D-01 - MO Center= 5.7D-14, -1.6D-14, 3.9D-15, r^2= 5.0D+00 + MO Center= -4.7D-14, -2.5D-14, 5.4D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.299377 1 Xe px 16 1.194412 1 Xe px - 13 0.484065 1 Xe px 20 0.294161 1 Xe py - 17 -0.270398 1 Xe py 10 0.207416 1 Xe px - + 21 -0.994859 1 Xe pz 18 0.914493 1 Xe pz + 19 0.788791 1 Xe px 16 -0.725071 1 Xe px + 20 0.416388 1 Xe py 17 -0.382752 1 Xe py + 15 0.370621 1 Xe pz 13 -0.293853 1 Xe px + 12 0.158806 1 Xe pz 14 -0.155119 1 Xe py + Vector 31 Occ=0.000000D+00 E= 2.369021D-01 - MO Center= 5.8D-15, 4.9D-15, -7.1D-14, r^2= 5.0D+00 + MO Center= 4.4D-14, 1.8D-14, 4.4D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.330655 1 Xe pz 18 1.223163 1 Xe pz - 15 0.495717 1 Xe pz 12 0.212409 1 Xe pz - + 19 -1.007595 1 Xe px 16 0.926200 1 Xe px + 21 -0.863744 1 Xe pz 18 0.793970 1 Xe pz + 13 0.375365 1 Xe px 15 0.321776 1 Xe pz + 10 0.160839 1 Xe px 20 -0.154956 1 Xe py + Vector 32 Occ=0.000000D+00 E= 3.430627D-01 - MO Center= -2.5D-14, 1.3D-14, 2.3D-15, r^2= 1.9D+00 + MO Center= 4.2D-15, -5.5D-15, 3.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.045608 1 Xe dxx 39 -0.600814 1 Xe dzz - 37 -0.444793 1 Xe dyy 28 0.357355 1 Xe dxx - 33 -0.205339 1 Xe dzz 31 -0.152016 1 Xe dyy - + 39 1.045138 1 Xe dzz 37 -0.605162 1 Xe dyy + 34 -0.439976 1 Xe dxx 33 0.357195 1 Xe dzz + 31 -0.206825 1 Xe dyy 28 -0.150370 1 Xe dxx + Vector 33 Occ=0.000000D+00 E= 3.430627D-01 - MO Center= 2.0D-15, -1.4D-14, -9.3D-17, r^2= 1.9D+00 + MO Center= 6.9D-16, -1.4D-14, -4.1D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.950562 1 Xe dyy 39 -0.860483 1 Xe dzz - 31 0.324871 1 Xe dyy 33 -0.294085 1 Xe dzz - + 34 0.952801 1 Xe dxx 37 -0.857431 1 Xe dyy + 28 0.325637 1 Xe dxx 31 -0.293042 1 Xe dyy + Vector 34 Occ=0.000000D+00 E= 3.430627D-01 - MO Center= 1.8D-15, 1.6D-15, -6.5D-15, r^2= 1.9D+00 + MO Center= 2.2D-14, -3.1D-16, 1.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.693331 1 Xe dxz 30 0.578726 1 Xe dxz - 38 0.543522 1 Xe dyz 35 -0.376090 1 Xe dxy - 24 -0.206170 1 Xe dxz 32 0.185758 1 Xe dyz - + 35 1.621725 1 Xe dxy 36 -0.813661 1 Xe dxz + 29 0.554253 1 Xe dxy 30 -0.278083 1 Xe dxz + 23 -0.197452 1 Xe dxy + Vector 35 Occ=0.000000D+00 E= 3.430627D-01 - MO Center= -1.1D-14, -1.7D-14, -8.9D-15, r^2= 1.9D+00 + MO Center= -1.1D-15, -5.6D-15, 7.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.375193 1 Xe dxy 38 1.186337 1 Xe dyz - 29 0.469996 1 Xe dxy 32 0.405451 1 Xe dyz - 23 -0.167436 1 Xe dxy - + 38 1.750576 1 Xe dyz 32 0.598290 1 Xe dyz + 36 0.474903 1 Xe dxz 26 -0.213140 1 Xe dyz + 30 0.162307 1 Xe dxz + Vector 36 Occ=0.000000D+00 E= 3.430627D-01 - MO Center= -3.6D-15, -2.9D-15, 8.3D-16, r^2= 1.9D+00 + MO Center= -4.2D-15, 1.3D-15, 1.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.265471 1 Xe dyz 35 -1.127666 1 Xe dxy - 36 -0.656644 1 Xe dxz 32 0.432497 1 Xe dyz - 29 -0.385400 1 Xe dxy 30 -0.224420 1 Xe dxz - 26 -0.154077 1 Xe dyz - + 36 1.554558 1 Xe dxz 35 0.812439 1 Xe dxy + 30 0.531298 1 Xe dxz 38 -0.476992 1 Xe dyz + 29 0.277665 1 Xe dxy 24 -0.189274 1 Xe dxz + 32 -0.163020 1 Xe dyz + Vector 37 Occ=0.000000D+00 E= 1.205042D+00 - MO Center= -2.5D-16, -3.5D-16, 2.9D-16, r^2= 2.8D+00 + MO Center= -1.2D-16, 1.3D-15, -2.8D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.791097 1 Xe s 34 -2.746487 1 Xe dxx @@ -2349,25 +3218,127 @@ set dft:direct F 28 1.546173 1 Xe dxx 31 1.546173 1 Xe dyy 33 1.546173 1 Xe dzz 5 -1.407545 1 Xe s 4 1.331939 1 Xe s 2 -0.152378 1 Xe s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.59E-4 2.60E-4 2.62E-4 5.24E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.34 0.36 0.37 0.37 0.37 0.37 0.37 0.0 0.0 0.0 +dft: xc 5 5 5 0.62 0.64 0.65 0.65 0.65 0.65 0.13 0.0 0.0 0.0 +dft:xcrho 35 52 60 6.30E-2 6.72E-2 7.10E-2 6.59E-2 6.77E-2 7.03E-2 1.17E-3 0.0 0.0 0.0 +dft:tabcd 35 52 60 9.10E-2 0.10 0.11 8.80E-2 9.86E-2 0.11 1.75E-3 0.0 0.0 0.0 +dft:ebf 35 52 60 4.20E-2 4.87E-2 5.10E-2 4.54E-2 4.97E-2 5.26E-2 8.77E-4 0.0 0.0 0.0 +dft:excf 35 52 60 8.00E-2 8.70E-2 9.40E-2 8.36E-2 8.85E-2 9.31E-2 1.55E-3 0.0 0.0 0.0 +dft:diag 6 6 6 3.00E-3 3.00E-3 3.00E-3 1.58E-3 1.58E-3 1.58E-3 2.63E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.96E-5 4.27E-5 4.46E-5 8.92E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 8.47E-4 8.48E-4 8.49E-4 1.70E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.69E-3 2.69E-3 2.69E-3 5.38E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.62 0.64 0.65 0.66 0.66 0.66 0.13 0.0 0.0 0.0 +dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 2.45E-3 2.50E-3 2.52E-3 6.15E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.75E-3 4.00E-3 3.40E-3 3.41E-3 3.42E-3 3.42E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.99 1.0 1.0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 +dft:total 1 1 1 1.0 1.0 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.89D+02 + with a timing overhead of 8.67D-05s - Parallel integral file used 2 records with 0 large values - - - Task times cpu: 6.5s wall: 6.5s - - + Task times cpu: 1.1s wall: 1.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 1.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2385,12 +3356,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + mPW91 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -2402,7 +3372,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2417,7 +3387,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2426,17 +3396,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 MPW91 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem.A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -2445,135 +3410,150 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 - - Time after variat. SCF: 26.1 - Time prior to 1st pass: 26.1 - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 11 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - + + Time after variat. SCF: 5.4 + Time prior to 1st pass: 5.4 #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.05 12048527 + Heap Space remaining (MW): 12.74 12740770 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7231.3440352671 -7.23D+03 1.39D-02 3.70D+00 28.4 - d= 0,ls=0.0,diis 2 -7231.3506721521 -6.64D-03 9.86D-04 1.36D-03 29.0 - d= 0,ls=0.0,diis 3 -7231.3506778677 -5.72D-06 2.45D-04 1.07D-05 29.6 - d= 0,ls=0.0,diis 4 -7231.3506783611 -4.93D-07 1.00D-04 2.79D-06 30.1 - d= 0,ls=0.0,diis 5 -7231.3506787895 -4.28D-07 9.76D-06 2.42D-08 30.7 + d= 0,ls=0.0,diis 1 -7231.3440352497 -7.23D+03 1.39D-02 3.70D+00 5.7 + d= 0,ls=0.0,diis 2 -7231.3506721324 -6.64D-03 9.86D-04 1.36D-03 5.8 + d= 0,ls=0.0,diis 3 -7231.3506778655 -5.73D-06 2.45D-04 1.07D-05 5.8 + d= 0,ls=0.0,diis 4 -7231.3506783589 -4.93D-07 1.00D-04 2.79D-06 5.9 + d= 0,ls=0.0,diis 5 -7231.3506787874 -4.28D-07 9.76D-06 2.42D-08 5.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7231.350678789537 - One electron energy = -9930.155795460245 - Coulomb energy = 2877.707974641571 - Exchange-Corr. energy = -178.902857970863 + Total DFT energy = -7231.350678787381 + One electron energy = -9930.155795055469 + Coulomb energy = 2877.707974227603 + Exchange-Corr. energy = -178.902857959516 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000040378 - Total iterative time = 4.6s - + Total iterative time = 0.6s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.043796D+00 - MO Center= -1.2D-15, -7.1D-16, -6.2D-16, r^2= 1.9D-01 + MO Center= 2.2D-16, -1.9D-16, -5.3D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.088569 1 Xe px 10 0.670636 1 Xe px - 15 0.467930 1 Xe pz 12 0.288278 1 Xe pz - 7 -0.196786 1 Xe px - + 14 1.136360 1 Xe py 11 0.700079 1 Xe py + 13 0.280697 1 Xe px 8 -0.205425 1 Xe py + 15 -0.204768 1 Xe pz 10 0.172930 1 Xe px + Vector 18 Occ=2.000000D+00 E=-5.043796D+00 - MO Center= 1.1D-15, 7.4D-16, 2.8D-16, r^2= 1.9D-01 + MO Center= -5.1D-16, -1.0D-15, -7.1D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.184629 1 Xe py 11 0.729816 1 Xe py - 8 -0.214151 1 Xe py - + 13 1.129209 1 Xe px 10 0.695673 1 Xe px + 15 0.292876 1 Xe pz 14 -0.226156 1 Xe py + 7 -0.204132 1 Xe px 12 0.180433 1 Xe pz + Vector 19 Occ=2.000000D+00 E=-2.253042D+00 - MO Center= -2.4D-16, -1.2D-16, -2.5D-16, r^2= 2.5D-01 + MO Center= 7.3D-16, -1.3D-15, 3.2D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.649137 1 Xe dxz 32 0.860565 1 Xe dyz - 24 -0.661504 1 Xe dxz 26 -0.345191 1 Xe dyz - + 33 1.031662 1 Xe dzz 31 -0.671649 1 Xe dyy + 27 -0.413821 1 Xe dzz 30 0.374288 1 Xe dxz + 28 -0.360012 1 Xe dxx 25 0.269413 1 Xe dyy + 32 -0.173336 1 Xe dyz 24 -0.150135 1 Xe dxz + Vector 20 Occ=2.000000D+00 E=-2.253042D+00 - MO Center= -3.5D-16, 7.0D-16, -8.4D-17, r^2= 2.5D-01 + MO Center= 5.5D-16, 1.1D-15, -2.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.592153 1 Xe dyz 30 -0.868948 1 Xe dxz - 26 -0.638646 1 Xe dyz 29 -0.435917 1 Xe dxy - 24 0.348554 1 Xe dxz 23 0.174856 1 Xe dxy - + 28 0.990560 1 Xe dxx 31 -0.837282 1 Xe dyy + 22 -0.397335 1 Xe dxx 25 0.335852 1 Xe dyy + 32 0.186217 1 Xe dyz 30 -0.183245 1 Xe dxz + 33 -0.153278 1 Xe dzz + Vector 21 Occ=2.000000D+00 E=-2.253042D+00 - MO Center= -1.1D-15, 7.2D-16, -3.1D-16, r^2= 2.5D-01 + MO Center= 1.4D-16, 2.2D-16, -7.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.808318 1 Xe dxy 23 -0.725355 1 Xe dxy - 32 0.452877 1 Xe dyz 26 -0.181659 1 Xe dyz - + 29 1.820723 1 Xe dxy 23 -0.730331 1 Xe dxy + 30 -0.285537 1 Xe dxz 32 -0.266071 1 Xe dyz + Vector 22 Occ=2.000000D+00 E=-2.253042D+00 - MO Center= -3.4D-16, 2.4D-16, -2.1D-17, r^2= 2.5D-01 + MO Center= 4.4D-16, -1.5D-16, 1.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.035250 1 Xe dyy 28 -0.774895 1 Xe dxx - 25 -0.415261 1 Xe dyy 22 0.310827 1 Xe dxx - 33 -0.260355 1 Xe dzz - + 30 1.616186 1 Xe dxz 32 -0.786424 1 Xe dyz + 24 -0.648287 1 Xe dxz 26 0.315452 1 Xe dyz + 33 -0.262496 1 Xe dzz 28 0.218050 1 Xe dxx + Vector 23 Occ=2.000000D+00 E=-2.253042D+00 - MO Center= 1.2D-16, 2.0D-16, -4.9D-16, r^2= 2.5D-01 + MO Center= 4.6D-16, 8.4D-16, 7.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.045248 1 Xe dzz 28 -0.748179 1 Xe dxx - 27 -0.419271 1 Xe dzz 22 0.300111 1 Xe dxx - 31 -0.297069 1 Xe dyy - + 32 1.651446 1 Xe dyz 30 0.783578 1 Xe dxz + 26 -0.662430 1 Xe dyz 29 0.360288 1 Xe dxy + 24 -0.314310 1 Xe dxz + Vector 24 Occ=2.000000D+00 E=-6.289300D-01 - MO Center= 3.5D-14, -2.2D-14, -1.5D-15, r^2= 1.2D+00 + MO Center= -4.0D-15, -2.1D-14, -2.5D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.694986 1 Xe s 4 0.629140 1 Xe s 6 -0.457503 1 Xe s 3 -0.287466 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-2.693813D-01 - MO Center= -2.1D-14, -1.2D-14, -5.3D-15, r^2= 1.8D+00 + MO Center= -8.0D-15, 7.5D-15, 1.3D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.918638 1 Xe px 13 0.550736 1 Xe px - 19 0.254242 1 Xe px 10 0.249354 1 Xe px - + 18 0.787647 1 Xe pz 17 0.476320 1 Xe py + 15 0.472205 1 Xe pz 14 0.285560 1 Xe py + 21 0.217989 1 Xe pz 12 0.213798 1 Xe pz + Vector 26 Occ=2.000000D+00 E=-2.693813D-01 - MO Center= 1.6D-14, -8.2D-15, -5.8D-16, r^2= 1.8D+00 + MO Center= 5.0D-15, -7.4D-15, -8.0D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.924380 1 Xe pz 15 0.554178 1 Xe pz - 21 0.255831 1 Xe pz 12 0.250913 1 Xe pz - + 16 0.906260 1 Xe px 13 0.543315 1 Xe px + 19 0.250816 1 Xe px 10 0.245994 1 Xe px + 17 0.184352 1 Xe py + Vector 27 Occ=2.000000D+00 E=-2.693813D-01 - MO Center= 1.5D-14, 5.7D-15, 9.7D-16, r^2= 1.8D+00 + MO Center= -2.9D-16, -5.7D-15, -9.4D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.918167 1 Xe py 14 0.550453 1 Xe py - 20 0.254111 1 Xe py 11 0.249227 1 Xe py - + 17 0.771032 1 Xe py 18 -0.484670 1 Xe pz + 14 0.462244 1 Xe py 15 -0.290566 1 Xe pz + 20 0.213390 1 Xe py 11 0.209288 1 Xe py + 16 -0.161127 1 Xe px + Vector 28 Occ=0.000000D+00 E= 1.697535D-01 - MO Center= 5.0D-13, 3.8D-13, -1.5D-13, r^2= 4.2D+00 + MO Center= 3.5D-14, -8.7D-14, -3.1D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.936558 1 Xe s 5 1.742549 1 Xe s @@ -2581,102 +3561,208 @@ set dft:direct F 39 -1.224080 1 Xe dzz 4 0.742117 1 Xe s 28 0.662969 1 Xe dxx 31 0.662969 1 Xe dyy 33 0.662969 1 Xe dzz 3 -0.389397 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.045359D-01 - MO Center= -4.9D-13, -2.1D-14, -7.3D-14, r^2= 5.0D+00 + MO Center= -1.5D-14, -1.3D-13, 1.3D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.318869 1 Xe px 16 1.214300 1 Xe px - 13 0.492999 1 Xe px 10 0.211649 1 Xe px - 21 -0.201834 1 Xe pz 18 0.185831 1 Xe pz - + 21 -1.026184 1 Xe pz 18 0.944821 1 Xe pz + 20 0.788862 1 Xe py 17 -0.726316 1 Xe py + 15 0.383592 1 Xe pz 19 0.329827 1 Xe px + 16 -0.303676 1 Xe px 14 -0.294880 1 Xe py + 12 0.164679 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 2.045359D-01 - MO Center= 1.2D-14, -3.7D-13, 4.3D-14, r^2= 5.0D+00 + MO Center= -2.0D-14, 1.9D-14, -3.2D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.324639 1 Xe py 17 1.219612 1 Xe py - 14 0.495156 1 Xe py 11 0.212574 1 Xe py - 21 0.167463 1 Xe pz 18 -0.154185 1 Xe pz - + 19 -1.285301 1 Xe px 16 1.183393 1 Xe px + 13 0.480451 1 Xe px 20 0.324655 1 Xe py + 17 -0.298914 1 Xe py 10 0.206262 1 Xe px + 21 -0.163537 1 Xe pz 18 0.150570 1 Xe pz + Vector 31 Occ=0.000000D+00 E= 2.045359D-01 - MO Center= -3.0D-14, 4.1D-15, 1.9D-13, r^2= 5.0D+00 + MO Center= 2.1D-14, 2.0D-13, 1.7D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.309718 1 Xe pz 18 1.205875 1 Xe pz - 15 0.489578 1 Xe pz 12 0.210180 1 Xe pz - 19 0.208078 1 Xe px 16 -0.191580 1 Xe px - 20 -0.159637 1 Xe py - + 20 -1.027832 1 Xe py 17 0.946338 1 Xe py + 21 -0.839253 1 Xe pz 18 0.772711 1 Xe pz + 14 0.384208 1 Xe py 15 0.313716 1 Xe pz + 11 0.164944 1 Xe py 19 -0.152837 1 Xe px + Vector 32 Occ=0.000000D+00 E= 3.047722D-01 - MO Center= -1.9D-14, 1.6D-14, -6.3D-15, r^2= 1.9D+00 + MO Center= -1.2D-14, 1.2D-14, 1.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.228272 1 Xe dxy 39 0.739468 1 Xe dzz - 34 -0.423770 1 Xe dxx 29 0.420657 1 Xe dxy - 38 0.358382 1 Xe dyz 37 -0.315698 1 Xe dyy - 33 0.253252 1 Xe dzz 23 -0.150131 1 Xe dxy - + 37 1.009969 1 Xe dyy 34 -0.743252 1 Xe dxx + 31 0.345893 1 Xe dyy 39 -0.266718 1 Xe dzz + 28 -0.254548 1 Xe dxx + Vector 33 Occ=0.000000D+00 E= 3.047722D-01 - MO Center= -1.2D-14, -3.3D-16, 1.9D-15, r^2= 1.9D+00 + MO Center= 1.7D-14, 2.1D-15, 2.0D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.803017 1 Xe dxz 30 0.617495 1 Xe dxz - 24 -0.220382 1 Xe dxz - + 39 0.954824 1 Xe dzz 34 -0.674039 1 Xe dxx + 36 -0.556148 1 Xe dxz 33 0.327007 1 Xe dzz + 35 0.320006 1 Xe dxy 37 -0.280784 1 Xe dyy + 28 -0.230844 1 Xe dxx 30 -0.190469 1 Xe dxz + Vector 34 Occ=0.000000D+00 E= 3.047722D-01 - MO Center= -4.5D-15, 6.3D-15, 1.1D-14, r^2= 1.9D+00 + MO Center= -2.5D-14, -9.2D-15, 2.9D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.306918 1 Xe dxy 38 -0.686775 1 Xe dyz - 39 -0.594525 1 Xe dzz 29 0.447592 1 Xe dxy - 34 0.400519 1 Xe dxx 32 -0.235206 1 Xe dyz - 33 -0.203612 1 Xe dzz 37 0.194007 1 Xe dyy - 23 -0.159744 1 Xe dxy - + 36 1.602347 1 Xe dxz 30 0.548770 1 Xe dxz + 35 -0.418652 1 Xe dxy 38 -0.407501 1 Xe dyz + 39 0.328686 1 Xe dzz 34 -0.297776 1 Xe dxx + 24 -0.195854 1 Xe dxz + Vector 35 Occ=0.000000D+00 E= 3.047722D-01 - MO Center= -1.4D-15, 2.2D-14, -4.6D-15, r^2= 1.9D+00 + MO Center= 6.6D-15, 1.1D-14, 7.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.632873 1 Xe dyz 32 0.559224 1 Xe dyz - 39 -0.392918 1 Xe dzz 34 0.355851 1 Xe dxx - 35 0.266067 1 Xe dxy 26 -0.199585 1 Xe dyz - + 35 1.427399 1 Xe dxy 38 0.918239 1 Xe dyz + 36 0.643374 1 Xe dxz 29 0.488854 1 Xe dxy + 32 0.314477 1 Xe dyz 30 0.220342 1 Xe dxz + 23 -0.174470 1 Xe dxy + Vector 36 Occ=0.000000D+00 E= 3.047722D-01 - MO Center= -6.8D-15, 3.2D-15, 2.2D-15, r^2= 1.9D+00 + MO Center= -1.9D-15, 9.1D-15, 4.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.975705 1 Xe dyy 34 -0.796529 1 Xe dxx - 31 0.334158 1 Xe dyy 28 -0.272794 1 Xe dxx - 38 0.192976 1 Xe dyz 39 -0.179176 1 Xe dzz - + 38 1.512434 1 Xe dyz 35 -0.992987 1 Xe dxy + 32 0.517976 1 Xe dyz 29 -0.340077 1 Xe dxy + 26 -0.184864 1 Xe dyz + Vector 37 Occ=0.000000D+00 E= 1.148872D+00 - MO Center= -1.0D-16, -3.1D-15, 8.2D-16, r^2= 2.8D+00 + MO Center= -2.8D-16, -8.1D-16, 7.0D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.831903 1 Xe s 34 -2.748504 1 Xe dxx 37 -2.748504 1 Xe dyy 39 -2.748504 1 Xe dzz 28 1.505390 1 Xe dxx 31 1.505390 1 Xe dyy 33 1.505390 1 Xe dzz 5 -1.343996 1 Xe s - 4 1.254211 1 Xe s 2 -0.153790 1 Xe s - - - Parallel integral file used 2 records with 0 large values - - - Task times cpu: 6.4s wall: 6.4s + 4 1.254210 1 Xe s 2 -0.153790 1 Xe s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.61E-4 2.62E-4 2.64E-4 5.28E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.35 0.36 0.36 0.37 0.37 0.37 0.37 0.0 0.0 0.0 +dft: xc 5 5 5 0.56 0.56 0.56 0.57 0.57 0.57 0.11 0.0 0.0 0.0 +dft:xcrho 40 51 65 7.10E-2 7.27E-2 7.50E-2 7.18E-2 7.29E-2 7.59E-2 1.17E-3 0.0 0.0 0.0 +dft:tabcd 40 51 65 9.60E-2 0.10 0.11 9.95E-2 0.10 0.11 1.64E-3 0.0 0.0 0.0 +dft:ebf 40 51 65 4.40E-2 4.85E-2 5.40E-2 4.85E-2 5.00E-2 5.27E-2 8.11E-4 0.0 0.0 0.0 +dft:excf 40 51 65 4.00E-3 5.75E-3 8.00E-3 6.71E-3 7.19E-3 7.77E-3 1.20E-4 0.0 0.0 0.0 +dft:diag 6 6 6 3.00E-3 3.75E-3 4.00E-3 1.54E-3 1.54E-3 1.54E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.03E-5 4.32E-5 4.63E-5 9.25E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 8.35E-4 8.36E-4 8.38E-4 1.68E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 2.69E-3 2.69E-3 2.69E-3 5.38E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.56 0.56 0.56 0.57 0.57 0.57 0.11 0.0 0.0 0.0 +dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 2.45E-3 2.51E-3 2.53E-3 6.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.50E-3 4.00E-3 3.43E-3 3.45E-3 3.45E-3 3.45E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.93 0.94 0.94 0.94 0.94 0.94 0.94 0.0 0.0 0.0 +dft:total 1 1 1 0.96 0.97 0.98 0.98 0.98 0.98 0.98 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.85D+02 + with a timing overhead of 1.14D-04s + Task times cpu: 1.0s wall: 1.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.051510 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F T F 0.000000 1.431690 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2694,12 +3780,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Slater Exchange Functional 1.052 local + OPTX Exchange Functional 1.432 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -2711,7 +3797,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2726,7 +3812,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2735,17 +3821,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -2754,140 +3835,151 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 - - Time after variat. SCF: 32.6 - Time prior to 1st pass: 32.6 - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 11 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - + + Time after variat. SCF: 6.3 + Time prior to 1st pass: 6.3 #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.05 12048527 + Heap Space remaining (MW): 12.74 12740770 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.5542763593 -7.23D+03 1.73D-02 4.57D+00 34.9 - d= 0,ls=0.0,diis 2 -7233.5597949472 -5.52D-03 6.12D-03 4.13D-03 35.4 - d= 0,ls=0.0,diis 3 -7233.5600047745 -2.10D-04 2.75D-03 2.37D-03 36.0 - d= 0,ls=0.0,diis 4 -7233.5603804483 -3.76D-04 6.65D-06 2.77D-08 36.5 - d= 0,ls=0.0,diis 5 -7233.5603804504 -2.08D-09 6.53D-07 8.01D-11 37.1 + d= 0,ls=0.0,diis 1 -7233.5542754716 -7.23D+03 1.73D-02 4.57D+00 6.7 + d= 0,ls=0.0,diis 2 -7233.5597940347 -5.52D-03 6.12D-03 4.13D-03 6.7 + d= 0,ls=0.0,diis 3 -7233.5600048117 -2.11D-04 2.75D-03 2.37D-03 6.8 + d= 0,ls=0.0,diis 4 -7233.5603804460 -3.76D-04 6.78D-06 2.78D-08 6.8 + d= 0,ls=0.0,diis 5 -7233.5603804482 -2.17D-09 6.93D-07 9.10D-11 6.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7233.560380450367 - One electron energy = -9932.010638985510 - Coulomb energy = 2879.622141205185 - Exchange-Corr. energy = -181.171882670043 + Total DFT energy = -7233.560380448209 + One electron energy = -9932.010625858204 + Coulomb energy = 2879.622127703602 + Exchange-Corr. energy = -181.171882293608 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000035447 - Total iterative time = 4.5s - + Total iterative time = 0.6s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.079677D+00 - MO Center= -4.5D-16, 5.8D-17, -7.8D-16, r^2= 1.9D-01 + MO Center= -5.8D-16, -6.5D-17, 3.9D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.129994 1 Xe pz 12 0.694839 1 Xe pz - 14 -0.374131 1 Xe py 11 -0.230055 1 Xe py - 9 -0.203724 1 Xe pz - + 13 1.079514 1 Xe px 10 0.663799 1 Xe px + 15 0.429912 1 Xe pz 12 0.264355 1 Xe pz + 14 0.258234 1 Xe py 7 -0.194624 1 Xe px + 11 0.158789 1 Xe py + Vector 18 Occ=2.000000D+00 E=-5.079677D+00 - MO Center= -1.3D-15, -4.8D-16, -1.0D-16, r^2= 1.9D-01 + MO Center= -4.2D-17, -7.7D-16, -8.1D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.189025 1 Xe px 10 0.731138 1 Xe px - 7 -0.214367 1 Xe px - + 15 0.924168 1 Xe pz 12 0.568276 1 Xe pz + 14 0.557912 1 Xe py 13 -0.501505 1 Xe px + 11 0.343063 1 Xe py 10 -0.308378 1 Xe px + 9 -0.166617 1 Xe pz + Vector 19 Occ=2.000000D+00 E=-2.282573D+00 - MO Center= -6.1D-17, -3.1D-16, 8.1D-16, r^2= 2.5D-01 + MO Center= 3.1D-16, 4.0D-17, -1.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.839708 1 Xe dyz 26 -0.735702 1 Xe dyz - 30 0.322200 1 Xe dxz - + 28 0.996377 1 Xe dxx 33 -0.849851 1 Xe dzz + 22 -0.398452 1 Xe dxx 27 0.339857 1 Xe dzz + Vector 20 Occ=2.000000D+00 E=-2.282573D+00 - MO Center= -9.3D-17, 3.4D-17, -9.6D-17, r^2= 2.5D-01 + MO Center= -5.4D-17, 6.5D-17, -1.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.815928 1 Xe dxz 24 -0.726192 1 Xe dxz - 32 -0.319645 1 Xe dyz 29 -0.296035 1 Xe dxy - + 31 1.063595 1 Xe dyy 33 -0.661821 1 Xe dzz + 25 -0.425333 1 Xe dyy 28 -0.401774 1 Xe dxx + 27 0.264663 1 Xe dzz 29 -0.164789 1 Xe dxy + 22 0.160670 1 Xe dxx + Vector 21 Occ=2.000000D+00 E=-2.282573D+00 - MO Center= -5.6D-17, 2.8D-16, 4.7D-17, r^2= 2.5D-01 + MO Center= 2.4D-16, 6.7D-18, -6.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.844312 1 Xe dxy 23 -0.737543 1 Xe dxy - 30 0.294280 1 Xe dxz - + 29 1.806584 1 Xe dxy 23 -0.722456 1 Xe dxy + 32 -0.438419 1 Xe dyz 26 0.175324 1 Xe dyz + Vector 22 Occ=2.000000D+00 E=-2.282573D+00 - MO Center= 9.0D-16, -1.2D-17, 4.4D-16, r^2= 2.5D-01 + MO Center= -5.4D-17, 4.4D-18, -3.3D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.949727 1 Xe dzz 28 0.917186 1 Xe dxx - 27 0.379797 1 Xe dzz 22 -0.366784 1 Xe dxx - + 32 1.787005 1 Xe dyz 26 -0.714626 1 Xe dyz + 29 0.419066 1 Xe dxy 30 0.340643 1 Xe dxz + 23 -0.167585 1 Xe dxy + Vector 23 Occ=2.000000D+00 E=-2.282573D+00 - MO Center= 3.6D-17, 3.2D-16, 8.9D-17, r^2= 2.5D-01 + MO Center= 4.2D-16, -3.9D-18, -7.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.077698 1 Xe dyy 28 -0.566654 1 Xe dxx - 33 -0.511043 1 Xe dzz 25 -0.430973 1 Xe dyy - 22 0.226606 1 Xe dxx 27 0.204367 1 Xe dzz - + 30 1.833495 1 Xe dxz 24 -0.733217 1 Xe dxz + 32 -0.318088 1 Xe dyz + Vector 24 Occ=2.000000D+00 E=-6.305347D-01 - MO Center= -1.4D-14, -2.2D-14, -6.2D-15, r^2= 1.2D+00 + MO Center= -7.2D-15, -4.1D-15, 2.4D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.695398 1 Xe s 4 0.635526 1 Xe s 6 -0.411167 1 Xe s 3 -0.286382 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-2.713193D-01 - MO Center= -2.0D-15, -1.5D-14, -3.4D-15, r^2= 1.7D+00 + MO Center= 5.8D-15, 5.3D-15, 8.6D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.809579 1 Xe pz 15 0.480650 1 Xe pz - 17 -0.445902 1 Xe py 14 -0.264734 1 Xe py - 12 0.216905 1 Xe pz 21 0.206585 1 Xe pz - 16 0.169476 1 Xe px - + 16 0.709756 1 Xe px 17 0.590435 1 Xe py + 13 0.421385 1 Xe px 14 0.350544 1 Xe py + 10 0.190160 1 Xe px 19 0.181113 1 Xe px + 18 -0.174931 1 Xe pz 11 0.158192 1 Xe py + 20 0.150665 1 Xe py + Vector 26 Occ=2.000000D+00 E=-2.713193D-01 - MO Center= 1.4D-14, 8.1D-15, 2.0D-15, r^2= 1.7D+00 + MO Center= -1.3D-16, -4.9D-15, 9.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.731919 1 Xe px 17 0.567358 1 Xe py - 13 0.434543 1 Xe px 14 0.336843 1 Xe py - 10 0.196098 1 Xe px 19 0.186768 1 Xe px - 18 0.159272 1 Xe pz 11 0.152009 1 Xe py - + 17 0.729676 1 Xe py 16 -0.585748 1 Xe px + 14 0.433212 1 Xe py 13 -0.347761 1 Xe px + 11 0.195498 1 Xe py 20 0.186196 1 Xe py + 10 -0.156936 1 Xe px + Vector 27 Occ=2.000000D+00 E=-2.713193D-01 - MO Center= -4.0D-15, -6.6D-15, 7.9D-15, r^2= 1.7D+00 + MO Center= -2.2D-14, -2.2D-14, -1.4D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.601867 1 Xe py 16 0.564394 1 Xe px - 18 -0.449647 1 Xe pz 14 -0.357331 1 Xe py - 13 0.335083 1 Xe px 15 -0.266957 1 Xe pz - 11 -0.161255 1 Xe py 20 -0.153582 1 Xe py - 10 0.151215 1 Xe px - + 18 0.919199 1 Xe pz 15 0.545732 1 Xe pz + 12 0.246275 1 Xe pz 21 0.234558 1 Xe pz + 16 0.190035 1 Xe px + Vector 28 Occ=0.000000D+00 E= 1.847132D-01 - MO Center= 2.0D-13, -8.1D-13, 8.6D-13, r^2= 4.2D+00 + MO Center= -2.5D-13, -6.1D-13, 4.5D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.954162 1 Xe s 5 1.727481 1 Xe s @@ -2895,84 +3987,78 @@ set dft:direct F 39 -1.232673 1 Xe dzz 4 0.766075 1 Xe s 28 0.679305 1 Xe dxx 31 0.679305 1 Xe dyy 33 0.679305 1 Xe dzz 3 -0.388146 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.104525D-01 - MO Center= -3.3D-13, 5.1D-13, -9.6D-13, r^2= 5.0D+00 + MO Center= -1.4D-13, -3.9D-15, -3.0D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.132147 1 Xe pz 18 1.030499 1 Xe pz - 20 0.594309 1 Xe py 17 -0.540950 1 Xe py - 15 0.414980 1 Xe pz 19 -0.396482 1 Xe px - 16 0.360885 1 Xe px 14 -0.217840 1 Xe py - 12 0.177546 1 Xe pz - + 21 -1.220025 1 Xe pz 18 1.110487 1 Xe pz + 19 -0.550729 1 Xe px 16 0.501283 1 Xe px + 15 0.447192 1 Xe pz 13 0.201866 1 Xe px + 12 0.191327 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 2.104525D-01 - MO Center= 1.4D-14, 3.0D-13, 1.7D-13, r^2= 5.0D+00 + MO Center= 2.6D-13, -3.9D-14, -9.9D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.185909 1 Xe py 17 1.079434 1 Xe py - 21 -0.621097 1 Xe pz 18 0.565333 1 Xe pz - 14 0.434686 1 Xe py 15 0.227659 1 Xe pz - 11 0.185977 1 Xe py - + 19 -1.205670 1 Xe px 16 1.097420 1 Xe px + 21 0.547456 1 Xe pz 18 -0.498303 1 Xe pz + 13 0.441930 1 Xe px 15 -0.200666 1 Xe pz + 20 0.197008 1 Xe py 10 0.189076 1 Xe px + 17 -0.179320 1 Xe py + Vector 31 Occ=0.000000D+00 E= 2.104525D-01 - MO Center= 1.4D-13, 1.4D-14, -3.9D-14, r^2= 5.0D+00 + MO Center= 6.8D-14, 6.5D-13, -9.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.278649 1 Xe px 16 1.163848 1 Xe px - 13 0.468680 1 Xe px 21 0.353043 1 Xe pz - 18 -0.321346 1 Xe pz 10 0.200521 1 Xe px - 20 -0.180487 1 Xe py 17 0.164282 1 Xe py - + 20 -1.323991 1 Xe py 17 1.205118 1 Xe py + 14 0.485299 1 Xe py 11 0.207631 1 Xe py + 19 -0.187662 1 Xe px 16 0.170813 1 Xe px + Vector 32 Occ=0.000000D+00 E= 2.991175D-01 - MO Center= 4.1D-15, 4.6D-16, -3.8D-16, r^2= 1.9D+00 + MO Center= 8.2D-14, 2.4D-14, 2.9D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.886222 1 Xe dzz 36 -0.748200 1 Xe dxz - 37 -0.533677 1 Xe dyy 38 -0.499940 1 Xe dyz - 34 -0.352545 1 Xe dxx 35 0.325156 1 Xe dxy - 33 0.300339 1 Xe dzz 30 -0.253564 1 Xe dxz - 31 -0.180862 1 Xe dyy 32 -0.169429 1 Xe dyz - + 36 1.167503 1 Xe dxz 38 1.144232 1 Xe dyz + 35 0.769103 1 Xe dxy 30 0.395664 1 Xe dxz + 32 0.387778 1 Xe dyz 29 0.260647 1 Xe dxy + Vector 33 Occ=0.000000D+00 E= 2.991175D-01 - MO Center= 2.4D-15, -4.7D-15, -1.2D-14, r^2= 1.9D+00 + MO Center= 1.7D-15, -9.4D-16, -9.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.549243 1 Xe dyz 35 -0.614661 1 Xe dxy - 32 0.525035 1 Xe dyz 34 -0.358067 1 Xe dxx - 39 0.358121 1 Xe dzz 29 -0.208307 1 Xe dxy - 26 -0.186673 1 Xe dyz - + 34 0.904437 1 Xe dxx 39 -0.855524 1 Xe dzz + 36 0.407144 1 Xe dxz 28 0.306512 1 Xe dxx + 33 -0.289935 1 Xe dzz 38 -0.173194 1 Xe dyz + Vector 34 Occ=0.000000D+00 E= 2.991175D-01 - MO Center= 4.5D-15, -2.2D-16, 9.6D-16, r^2= 1.9D+00 + MO Center= 5.6D-17, -7.0D-15, -4.7D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.537060 1 Xe dxz 30 0.520907 1 Xe dxz - 34 -0.483791 1 Xe dxx 39 0.399984 1 Xe dzz - 35 0.338472 1 Xe dxy 24 -0.185205 1 Xe dxz - 28 -0.163956 1 Xe dxx 38 -0.158741 1 Xe dyz - + 37 1.026098 1 Xe dyy 39 -0.589963 1 Xe dzz + 34 -0.436135 1 Xe dxx 31 0.347742 1 Xe dyy + 35 -0.220657 1 Xe dxy 38 0.210009 1 Xe dyz + 33 -0.199937 1 Xe dzz 36 -0.171342 1 Xe dxz + Vector 35 Occ=0.000000D+00 E= 2.991175D-01 - MO Center= -2.7D-14, 1.6D-14, -1.4D-14, r^2= 1.9D+00 + MO Center= -2.2D-16, 3.8D-15, 1.7D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.629123 1 Xe dxy 38 0.654351 1 Xe dyz - 29 0.552106 1 Xe dxy 36 -0.288895 1 Xe dxz - 32 0.221758 1 Xe dyz 37 0.211852 1 Xe dyy - 23 -0.196297 1 Xe dxy - + 35 1.612539 1 Xe dxy 38 -0.692431 1 Xe dyz + 29 0.546486 1 Xe dxy 36 -0.405426 1 Xe dxz + 32 -0.234663 1 Xe dyz 23 -0.194299 1 Xe dxy + Vector 36 Occ=0.000000D+00 E= 2.991175D-01 - MO Center= 5.4D-15, 1.7D-14, -1.5D-15, r^2= 1.9D+00 + MO Center= 8.1D-16, 2.4D-15, -7.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.874509 1 Xe dyy 34 -0.780692 1 Xe dxx - 36 -0.533919 1 Xe dxz 38 -0.448303 1 Xe dyz - 31 0.296369 1 Xe dyy 28 -0.264575 1 Xe dxx - 35 -0.228705 1 Xe dxy 30 -0.180944 1 Xe dxz - 32 -0.151929 1 Xe dyz - + 36 1.257731 1 Xe dxz 38 -1.200674 1 Xe dyz + 30 0.426243 1 Xe dxz 32 -0.406906 1 Xe dyz + 34 -0.270596 1 Xe dxx 35 -0.244772 1 Xe dxy + 37 0.153736 1 Xe dyy 24 -0.151547 1 Xe dxz + Vector 37 Occ=0.000000D+00 E= 1.148894D+00 - MO Center= -8.9D-16, 1.7D-15, -2.7D-15, r^2= 2.8D+00 + MO Center= 1.1D-16, 2.1D-15, 2.2D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.819150 1 Xe s 34 -2.742142 1 Xe dxx @@ -2980,25 +4066,127 @@ set dft:direct F 28 1.489615 1 Xe dxx 31 1.489615 1 Xe dyy 33 1.489615 1 Xe dzz 5 -1.339478 1 Xe s 4 1.224980 1 Xe s 2 -0.154191 1 Xe s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.61E-4 2.62E-4 2.63E-4 5.25E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.36 0.36 0.36 0.37 0.37 0.37 0.37 0.0 0.0 0.0 +dft: xc 5 5 5 0.56 0.56 0.56 0.57 0.57 0.57 0.11 0.0 0.0 0.0 +dft:xcrho 35 51 65 6.80E-2 7.40E-2 7.70E-2 6.68E-2 7.21E-2 7.56E-2 1.16E-3 0.0 0.0 0.0 +dft:tabcd 35 51 65 9.80E-2 0.10 0.11 9.71E-2 0.10 0.11 1.64E-3 0.0 0.0 0.0 +dft:ebf 35 51 65 4.30E-2 4.60E-2 4.80E-2 4.67E-2 4.99E-2 5.18E-2 7.98E-4 0.0 0.0 0.0 +dft:excf 35 51 65 3.00E-3 4.75E-3 7.00E-3 4.83E-3 4.98E-3 5.24E-3 8.07E-5 0.0 0.0 0.0 +dft:diag 6 6 6 2.00E-3 2.00E-3 2.00E-3 1.54E-3 1.54E-3 1.54E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 5.00E-4 1.00E-3 4.29E-5 4.80E-5 5.13E-5 1.03E-5 0.0 0.0 0.0 +dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 8.39E-4 8.40E-4 8.42E-4 1.68E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.68E-3 2.68E-3 2.68E-3 5.36E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.56 0.56 0.57 0.57 0.57 0.57 0.11 0.0 0.0 0.0 +dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 2.46E-3 2.50E-3 2.52E-3 6.15E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.25E-3 3.00E-3 3.41E-3 3.43E-3 3.44E-3 3.44E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.93 0.94 0.94 0.94 0.94 0.94 0.94 0.0 0.0 0.0 +dft:total 1 1 1 0.96 0.97 0.97 0.98 0.98 0.98 0.98 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.85D+02 + with a timing overhead of 1.14D-04s - Parallel integral file used 2 records with 0 large values - - - Task times cpu: 6.4s wall: 6.4s - - + Task times cpu: 1.0s wall: 1.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F T T F 0.000000 1.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3016,12 +4204,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Perdew 1991 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -3033,7 +4220,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3048,7 +4235,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3057,17 +4244,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PW91 Exchange (JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, C. Fiolhais, Phys.Rev. B 46, 6671 (1992) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -3076,135 +4258,150 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 - - Time after variat. SCF: 39.0 - Time prior to 1st pass: 39.0 - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 11 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - + + Time after variat. SCF: 7.3 + Time prior to 1st pass: 7.3 #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.05 12048527 + Heap Space remaining (MW): 12.74 12740770 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7231.2271511995 -7.23D+03 1.39D-02 3.79D+00 41.3 - d= 0,ls=0.0,diis 2 -7231.2339574693 -6.81D-03 1.30D-03 1.49D-03 41.9 - d= 0,ls=0.0,diis 3 -7231.2339644951 -7.03D-06 5.91D-04 5.44D-05 42.4 - d= 0,ls=0.0,diis 4 -7231.2339695675 -5.07D-06 2.13D-04 1.33D-05 43.0 - d= 0,ls=0.0,diis 5 -7231.2339718184 -2.25D-06 8.68D-06 1.78D-08 43.6 - d= 0,ls=0.0,diis 6 -7231.2339718224 -4.06D-09 1.30D-08 3.88D-14 44.1 + d= 0,ls=0.0,diis 1 -7231.2271511950 -7.23D+03 1.39D-02 3.79D+00 7.7 + d= 0,ls=0.0,diis 2 -7231.2339574644 -6.81D-03 1.30D-03 1.49D-03 7.7 + d= 0,ls=0.0,diis 3 -7231.2339644929 -7.03D-06 5.91D-04 5.44D-05 7.8 + d= 0,ls=0.0,diis 4 -7231.2339695653 -5.07D-06 2.13D-04 1.33D-05 7.8 + d= 0,ls=0.0,diis 5 -7231.2339718162 -2.25D-06 8.68D-06 1.78D-08 7.9 + d= 0,ls=0.0,diis 6 -7231.2339718203 -4.07D-09 1.30D-08 3.88D-14 7.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7231.233971822430 - One electron energy = -9930.064089317917 - Coulomb energy = 2877.613480876299 - Exchange-Corr. energy = -178.783363380813 + Total DFT energy = -7231.233971820262 + One electron energy = -9930.064089308822 + Coulomb energy = 2877.613480869036 + Exchange-Corr. energy = -178.783363380477 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000040874 - Total iterative time = 5.2s - + Total iterative time = 0.6s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.044967D+00 - MO Center= -3.2D-16, 3.4D-16, 5.8D-16, r^2= 1.9D-01 + MO Center= -9.8D-17, 1.3D-16, -4.1D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.159056 1 Xe pz 12 0.714080 1 Xe pz - 9 -0.209537 1 Xe pz 14 0.189317 1 Xe py - 13 0.180969 1 Xe px - + 13 0.880286 1 Xe px 15 -0.779359 1 Xe pz + 10 0.542333 1 Xe px 12 -0.480153 1 Xe pz + 14 -0.172335 1 Xe py 7 -0.159140 1 Xe px + Vector 18 Occ=2.000000D+00 E=-5.044967D+00 - MO Center= 1.7D-16, -4.6D-16, -1.7D-16, r^2= 1.9D-01 + MO Center= 7.9D-16, -1.5D-16, 3.2D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.150607 1 Xe py 11 0.708875 1 Xe py - 13 -0.257444 1 Xe px 8 -0.208010 1 Xe py - 10 -0.158608 1 Xe px - + 15 0.884822 1 Xe pz 13 0.716975 1 Xe px + 12 0.545128 1 Xe pz 10 0.441719 1 Xe px + 14 -0.339174 1 Xe py 11 -0.208961 1 Xe py + 9 -0.159961 1 Xe pz + Vector 19 Occ=2.000000D+00 E=-2.254357D+00 - MO Center= -5.1D-17, -5.3D-18, -1.7D-16, r^2= 2.5D-01 + MO Center= 1.4D-16, -1.6D-16, 9.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.842104 1 Xe dxz 24 -0.738925 1 Xe dxz - 32 0.291534 1 Xe dyz - + 33 0.977180 1 Xe dzz 29 0.739827 1 Xe dxy + 31 -0.503112 1 Xe dyy 28 -0.474068 1 Xe dxx + 27 -0.391977 1 Xe dzz 23 -0.296767 1 Xe dxy + 25 0.201814 1 Xe dyy 32 0.201428 1 Xe dyz + 22 0.190163 1 Xe dxx 30 -0.166969 1 Xe dxz + Vector 20 Occ=2.000000D+00 E=-2.254357D+00 - MO Center= 9.9D-17, -4.9D-16, 2.2D-16, r^2= 2.5D-01 + MO Center= -1.4D-16, -4.8D-16, 2.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.835174 1 Xe dyz 26 -0.736145 1 Xe dyz - 30 -0.293990 1 Xe dxz 29 0.157784 1 Xe dxy - + 29 1.677652 1 Xe dxy 23 -0.672958 1 Xe dxy + 33 -0.445791 1 Xe dzz 28 0.231925 1 Xe dxx + 30 -0.228773 1 Xe dxz 31 0.213866 1 Xe dyy + 27 0.178821 1 Xe dzz + Vector 21 Occ=2.000000D+00 E=-2.254357D+00 - MO Center= 2.5D-16, 4.1D-17, 5.8D-17, r^2= 2.5D-01 + MO Center= -2.2D-17, -4.1D-16, 1.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.074581 1 Xe dyy 28 -0.597495 1 Xe dxx - 33 -0.477086 1 Xe dzz 25 -0.431048 1 Xe dyy - 22 0.239674 1 Xe dxx 27 0.191374 1 Xe dzz - + 32 1.835186 1 Xe dyz 26 -0.736150 1 Xe dyz + 29 -0.206937 1 Xe dxy 28 0.153109 1 Xe dxx + Vector 22 Occ=2.000000D+00 E=-2.254357D+00 - MO Center= -1.2D-16, -2.3D-16, 2.2D-17, r^2= 2.5D-01 + MO Center= -3.3D-16, -5.4D-18, 1.2D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.857830 1 Xe dxy 23 -0.745234 1 Xe dxy - 32 -0.163597 1 Xe dyz - + 28 0.926382 1 Xe dxx 31 -0.923579 1 Xe dyy + 22 -0.371601 1 Xe dxx 25 0.370476 1 Xe dyy + 32 -0.233959 1 Xe dyz + Vector 23 Occ=2.000000D+00 E=-2.254357D+00 - MO Center= -5.2D-16, -1.0D-17, -2.4D-16, r^2= 2.5D-01 + MO Center= -2.1D-16, 1.6D-18, -6.5D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.965421 1 Xe dzz 28 0.895818 1 Xe dxx - 27 0.387260 1 Xe dzz 22 -0.359340 1 Xe dxx - + 30 1.843050 1 Xe dxz 24 -0.739304 1 Xe dxz + 29 0.276498 1 Xe dxy + Vector 24 Occ=2.000000D+00 E=-6.297644D-01 - MO Center= -1.7D-15, 5.4D-15, -2.7D-15, r^2= 1.2D+00 + MO Center= 5.9D-15, 1.1D-14, -1.0D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.696398 1 Xe s 4 0.628494 1 Xe s 6 -0.458436 1 Xe s 3 -0.287685 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-2.700685D-01 - MO Center= -1.0D-15, 5.4D-15, -7.6D-16, r^2= 1.8D+00 + MO Center= 2.8D-15, 3.1D-15, 5.6D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.912138 1 Xe px 13 0.547124 1 Xe px - 19 0.254336 1 Xe px 10 0.247740 1 Xe px - + 18 0.885933 1 Xe pz 15 0.531406 1 Xe pz + 21 0.247029 1 Xe pz 12 0.240622 1 Xe pz + 16 0.212619 1 Xe px 17 -0.150571 1 Xe py + Vector 26 Occ=2.000000D+00 E=-2.700685D-01 - MO Center= 4.3D-16, 3.9D-15, 3.7D-15, r^2= 1.8D+00 + MO Center= -2.9D-15, 7.5D-15, -8.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.909853 1 Xe pz 15 0.545753 1 Xe pz - 21 0.253699 1 Xe pz 12 0.247119 1 Xe pz - + 16 0.896989 1 Xe px 13 0.538037 1 Xe px + 19 0.250112 1 Xe px 10 0.243625 1 Xe px + 18 -0.218598 1 Xe pz + Vector 27 Occ=2.000000D+00 E=-2.700685D-01 - MO Center= 2.9D-14, 3.9D-15, -8.9D-15, r^2= 1.8D+00 + MO Center= 5.7D-19, -3.7D-15, -4.9D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.917641 1 Xe py 14 0.550425 1 Xe py - 20 0.255870 1 Xe py 11 0.249234 1 Xe py - + 17 0.910880 1 Xe py 14 0.546369 1 Xe py + 20 0.253985 1 Xe py 11 0.247398 1 Xe py + Vector 28 Occ=0.000000D+00 E= 1.678024D-01 - MO Center= 1.6D-15, 7.9D-14, 3.1D-13, r^2= 4.2D+00 + MO Center= -1.9D-14, 9.3D-14, -4.1D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.950263 1 Xe s 5 1.737082 1 Xe s @@ -3212,104 +4409,201 @@ set dft:direct F 39 -1.230731 1 Xe dzz 4 0.750543 1 Xe s 28 0.669398 1 Xe dxx 31 0.669398 1 Xe dyy 33 0.669398 1 Xe dzz 3 -0.389360 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 1.998155D-01 - MO Center= -3.9D-14, 9.3D-15, -2.7D-13, r^2= 5.0D+00 + MO Center= -2.5D-15, -5.3D-15, 5.0D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.298793 1 Xe pz 18 1.197106 1 Xe pz - 15 0.486230 1 Xe pz 20 0.305919 1 Xe py - 17 -0.281968 1 Xe py 12 0.208764 1 Xe pz - + 21 -1.329425 1 Xe pz 18 1.225340 1 Xe pz + 15 0.497698 1 Xe pz 12 0.213687 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 1.998155D-01 - MO Center= 1.7D-14, -1.8D-14, -2.9D-15, r^2= 5.0D+00 + MO Center= 3.4D-14, -4.1D-14, 4.5D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.334335 1 Xe px 16 1.229865 1 Xe px - 13 0.499536 1 Xe px 10 0.214477 1 Xe px - + 20 0.984331 1 Xe py 17 -0.907264 1 Xe py + 19 -0.894970 1 Xe px 16 0.824900 1 Xe px + 14 -0.368505 1 Xe py 13 0.335051 1 Xe px + 11 -0.158218 1 Xe py + Vector 31 Occ=0.000000D+00 E= 1.998155D-01 - MO Center= 8.3D-14, -1.3D-13, -8.0D-14, r^2= 5.0D+00 + MO Center= -4.0D-14, -3.5D-14, 1.4D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.299853 1 Xe py 17 1.198083 1 Xe py - 14 0.486627 1 Xe py 21 -0.306172 1 Xe pz - 18 0.282200 1 Xe pz 11 0.208934 1 Xe py - + 19 -0.990312 1 Xe px 16 0.912777 1 Xe px + 20 -0.894502 1 Xe py 17 0.824469 1 Xe py + 13 0.370744 1 Xe px 14 0.334876 1 Xe py + 10 0.159180 1 Xe px + Vector 32 Occ=0.000000D+00 E= 3.046417D-01 - MO Center= 2.3D-15, 3.5D-15, 4.5D-15, r^2= 1.9D+00 + MO Center= 2.9D-16, -3.5D-15, 2.2D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.976736 1 Xe dzz 34 -0.614246 1 Xe dxx - 36 0.592729 1 Xe dxz 37 -0.362489 1 Xe dyy - 33 0.334499 1 Xe dzz 28 -0.210359 1 Xe dxx - 30 0.202990 1 Xe dxz 35 -0.158401 1 Xe dxy - + 37 -0.914526 1 Xe dyy 34 0.873057 1 Xe dxx + 31 -0.313195 1 Xe dyy 28 0.298993 1 Xe dxx + 35 -0.261350 1 Xe dxy 36 0.156788 1 Xe dxz + Vector 33 Occ=0.000000D+00 E= 3.046417D-01 - MO Center= 4.8D-15, -6.3D-15, -1.7D-15, r^2= 1.9D+00 + MO Center= 1.4D-14, -2.1D-14, -4.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.868210 1 Xe dxz 37 0.843731 1 Xe dyy - 35 -0.600122 1 Xe dxy 34 -0.516542 1 Xe dxx - 39 -0.327189 1 Xe dzz 30 0.297333 1 Xe dxz - 31 0.288950 1 Xe dyy 29 -0.205522 1 Xe dxy - 28 -0.176898 1 Xe dxx - + 35 1.755644 1 Xe dxy 29 0.601249 1 Xe dxy + 38 -0.350740 1 Xe dyz 23 -0.214588 1 Xe dxy + 36 0.173558 1 Xe dxz + Vector 34 Occ=0.000000D+00 E= 3.046417D-01 - MO Center= -7.1D-16, 5.6D-15, -2.4D-15, r^2= 1.9D+00 + MO Center= -3.4D-15, -3.7D-15, 4.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.630395 1 Xe dyz 35 0.685784 1 Xe dxy - 32 0.558356 1 Xe dyz 29 0.234858 1 Xe dxy - 34 -0.206826 1 Xe dxx 26 -0.199279 1 Xe dyz - 37 0.198882 1 Xe dyy - + 39 1.048046 1 Xe dzz 34 -0.561858 1 Xe dxx + 37 -0.486188 1 Xe dyy 33 0.358921 1 Xe dzz + 28 -0.192418 1 Xe dxx 31 -0.166503 1 Xe dyy + Vector 35 Occ=0.000000D+00 E= 3.046417D-01 - MO Center= -1.1D-13, 4.1D-14, 4.9D-14, r^2= 1.9D+00 + MO Center= -3.3D-16, -6.0D-15, -5.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.561712 1 Xe dxy 38 -0.781093 1 Xe dyz - 29 0.534834 1 Xe dxy 32 -0.267498 1 Xe dyz - 36 0.256132 1 Xe dxz 37 0.225910 1 Xe dyy - 34 -0.208354 1 Xe dxx 23 -0.190884 1 Xe dxy - + 38 1.741189 1 Xe dyz 32 0.596299 1 Xe dyz + 35 0.384766 1 Xe dxy 36 -0.352332 1 Xe dxz + 26 -0.212821 1 Xe dyz + Vector 36 Occ=0.000000D+00 E= 3.046417D-01 - MO Center= 1.6D-14, -2.6D-15, -3.2D-15, r^2= 1.9D+00 + MO Center= 2.5D-15, 9.6D-16, 2.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.456899 1 Xe dxz 34 0.609168 1 Xe dxx - 30 0.498939 1 Xe dxz 37 -0.409290 1 Xe dyy - 28 0.208620 1 Xe dxx 39 -0.199879 1 Xe dzz - 24 -0.178073 1 Xe dxz - + 36 1.767000 1 Xe dxz 30 0.605138 1 Xe dxz + 38 0.372477 1 Xe dyz 24 -0.215976 1 Xe dxz + Vector 37 Occ=0.000000D+00 E= 1.146142D+00 - MO Center= -9.4D-16, 6.9D-17, 6.1D-15, r^2= 2.8D+00 + MO Center= 7.5D-15, 2.5D-15, -4.1D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.822560 1 Xe s 34 -2.746684 1 Xe dxx - 37 -2.746684 1 Xe dyy 39 -2.746684 1 Xe dzz + 6 5.822560 1 Xe s 34 -2.746683 1 Xe dxx + 37 -2.746683 1 Xe dyy 39 -2.746683 1 Xe dzz 28 1.506485 1 Xe dxx 31 1.506485 1 Xe dyy 33 1.506485 1 Xe dzz 5 -1.349082 1 Xe s 4 1.257444 1 Xe s 2 -0.153670 1 Xe s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.09E-4 3.11E-4 3.14E-4 5.23E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.0 0.0 0.0 +dft: xc 6 6 6 0.61 0.62 0.62 0.62 0.62 0.62 0.10 0.0 0.0 0.0 +dft:xcrho 54 60 72 8.30E-2 8.62E-2 9.20E-2 8.42E-2 8.66E-2 9.05E-2 1.26E-3 0.0 0.0 0.0 +dft:tabcd 54 60 72 0.12 0.12 0.13 0.12 0.12 0.13 1.76E-3 0.0 0.0 0.0 +dft:ebf 54 60 72 5.40E-2 5.75E-2 6.10E-2 5.85E-2 6.00E-2 6.37E-2 8.84E-4 0.0 0.0 0.0 +dft:excf 54 60 72 5.00E-3 7.00E-3 9.00E-3 8.14E-3 8.63E-3 9.10E-3 1.26E-4 0.0 0.0 0.0 +dft:diag 7 7 7 1.00E-3 1.00E-3 1.00E-3 1.79E-3 1.80E-3 1.80E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.82E-5 5.11E-5 5.36E-5 8.94E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 9.99E-4 1.00E-3 1.00E-3 1.00E-3 1.00E-3 1.00E-3 1.67E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 3.24E-3 3.24E-3 3.24E-3 5.40E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.61 0.62 0.62 0.62 0.62 0.62 0.10 0.0 0.0 0.0 +dft:dgemm 49 49 49 9.99E-4 1.00E-3 1.00E-3 2.93E-3 2.99E-3 3.01E-3 6.15E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.25E-3 3.00E-3 3.41E-3 3.42E-3 3.43E-3 3.43E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.98 0.99 0.99 1.0 1.0 1.0 1.0 0.0 0.0 0.0 +dft:total 1 1 1 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.36D+02 + with a timing overhead of 1.34D-04s - Parallel integral file used 2 records with 0 large values - - - Task times cpu: 7.0s wall: 7.0s - - + Task times cpu: 1.0s wall: 1.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F T T F 0.000000 1.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3327,12 +4621,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PW6B95 GGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -3344,7 +4637,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3359,7 +4652,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3368,17 +4661,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PW6B95 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -3387,135 +4675,152 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 - - Time after variat. SCF: 46.0 - Time prior to 1st pass: 46.0 - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 11 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - + + Time after variat. SCF: 8.3 + Time prior to 1st pass: 8.3 #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.05 12048527 + Heap Space remaining (MW): 12.74 12740770 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.0822667623 -7.23D+03 1.38D-02 2.77D+00 48.3 - d= 0,ls=0.0,diis 2 -7233.0884746737 -6.21D-03 8.10D-04 1.02D-03 48.9 - d= 0,ls=0.0,diis 3 -7233.0884784068 -3.73D-06 1.61D-04 4.82D-06 49.5 - d= 0,ls=0.0,diis 4 -7233.0884785796 -1.73D-07 6.83D-05 1.25D-06 50.0 - d= 0,ls=0.0,diis 5 -7233.0884787648 -1.85D-07 8.19D-06 1.73D-08 50.6 + d= 0,ls=0.0,diis 1 -7233.0822667540 -7.23D+03 1.38D-02 2.77D+00 8.7 + d= 0,ls=0.0,diis 2 -7233.0884746643 -6.21D-03 8.10D-04 1.02D-03 8.7 + d= 0,ls=0.0,diis 3 -7233.0884784046 -3.74D-06 1.61D-04 4.82D-06 8.8 + d= 0,ls=0.0,diis 4 -7233.0884785774 -1.73D-07 6.83D-05 1.25D-06 8.8 + d= 0,ls=0.0,diis 5 -7233.0884787626 -1.85D-07 8.19D-06 1.73D-08 8.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7233.088478764799 - One electron energy = -9930.256916343384 - Coulomb energy = 2877.816310766654 - Exchange-Corr. energy = -180.647873188070 + Total DFT energy = -7233.088478762630 + One electron energy = -9930.256916169652 + Coulomb energy = 2877.816310590156 + Exchange-Corr. energy = -180.647873183135 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000040550 - Total iterative time = 4.6s - + Total iterative time = 0.6s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.049774D+00 - MO Center= -1.3D-15, 1.9D-16, 4.1D-16, r^2= 1.9D-01 + MO Center= -3.6D-16, -7.1D-16, -2.3D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.072299 1 Xe pz 12 0.660418 1 Xe pz - 13 -0.512378 1 Xe px 10 -0.315569 1 Xe px - 9 -0.193730 1 Xe pz - + 15 0.898778 1 Xe pz 14 0.605610 1 Xe py + 12 0.553548 1 Xe pz 13 0.487735 1 Xe px + 11 0.372989 1 Xe py 10 0.300391 1 Xe px + 9 -0.162380 1 Xe pz + Vector 18 Occ=2.000000D+00 E=-5.049774D+00 - MO Center= -8.6D-16, 4.1D-16, -7.3D-17, r^2= 1.9D-01 + MO Center= 4.3D-17, 4.9D-17, -2.0D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.070874 1 Xe px 10 0.659540 1 Xe px - 15 0.511093 1 Xe pz 12 0.314777 1 Xe pz - 7 -0.193472 1 Xe px - + 13 1.083708 1 Xe px 10 0.667445 1 Xe px + 15 -0.397128 1 Xe pz 14 -0.283405 1 Xe py + 12 -0.244587 1 Xe pz 7 -0.195791 1 Xe px + 11 -0.174546 1 Xe py + Vector 19 Occ=2.000000D+00 E=-2.257625D+00 - MO Center= 9.0D-17, 4.3D-17, 6.1D-16, r^2= 2.5D-01 + MO Center= -1.2D-16, -1.2D-16, -5.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.841071 1 Xe dyz 26 -0.738290 1 Xe dyz - 29 0.282500 1 Xe dxy - + 33 1.041069 1 Xe dzz 28 -0.681597 1 Xe dxx + 27 -0.417480 1 Xe dzz 31 -0.359472 1 Xe dyy + 22 0.273328 1 Xe dxx 29 0.253471 1 Xe dxy + 30 -0.242874 1 Xe dxz + Vector 20 Occ=2.000000D+00 E=-2.257625D+00 - MO Center= 4.7D-16, -3.6D-16, -4.5D-17, r^2= 2.5D-01 + MO Center= -1.5D-16, -1.5D-16, -4.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.818203 1 Xe dxy 23 -0.729119 1 Xe dxy - 32 -0.295559 1 Xe dyz 30 -0.285550 1 Xe dxz - + 29 1.834904 1 Xe dxy 23 -0.735817 1 Xe dxy + 30 0.250706 1 Xe dxz + Vector 21 Occ=2.000000D+00 E=-2.257625D+00 - MO Center= 3.1D-16, 7.9D-17, 4.2D-16, r^2= 2.5D-01 + MO Center= 4.5D-17, 7.1D-17, 2.9D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.840654 1 Xe dxz 24 -0.738122 1 Xe dxz - 29 0.299503 1 Xe dxy - + 31 1.010210 1 Xe dyy 28 -0.818250 1 Xe dxx + 25 -0.405105 1 Xe dyy 22 0.328127 1 Xe dxx + 33 -0.191960 1 Xe dzz 32 -0.162404 1 Xe dyz + Vector 22 Occ=2.000000D+00 E=-2.257625D+00 - MO Center= 2.4D-16, -7.4D-17, -1.3D-16, r^2= 2.5D-01 + MO Center= -1.4D-16, 1.3D-16, 3.3D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.056815 1 Xe dyy 33 -0.705086 1 Xe dzz - 25 -0.423794 1 Xe dyy 28 -0.351729 1 Xe dxx - 27 0.282747 1 Xe dzz - + 30 1.463862 1 Xe dxz 32 -1.127974 1 Xe dyz + 24 -0.587025 1 Xe dxz 26 0.452330 1 Xe dyz + Vector 23 Occ=2.000000D+00 E=-2.257625D+00 - MO Center= 1.2D-15, -8.1D-17, 5.9D-16, r^2= 2.5D-01 + MO Center= -8.2D-17, -9.1D-17, 9.5D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.018224 1 Xe dxx 33 -0.813397 1 Xe dzz - 22 -0.408319 1 Xe dxx 27 0.326181 1 Xe dzz - 31 -0.204827 1 Xe dyy - + 32 1.475280 1 Xe dyz 30 1.102883 1 Xe dxz + 26 -0.591604 1 Xe dyz 24 -0.442268 1 Xe dxz + 29 -0.169437 1 Xe dxy + Vector 24 Occ=2.000000D+00 E=-6.314694D-01 - MO Center= 5.2D-15, 4.6D-15, -1.3D-14, r^2= 1.2D+00 + MO Center= 8.1D-16, -4.5D-16, -6.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.695858 1 Xe s 4 0.631221 1 Xe s 6 -0.458982 1 Xe s 3 -0.287166 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-2.715397D-01 - MO Center= -7.7D-15, 1.3D-15, -4.1D-14, r^2= 1.8D+00 + MO Center= -2.3D-14, -1.6D-14, -3.9D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.921870 1 Xe py 14 0.552556 1 Xe py - 20 0.255810 1 Xe py 11 0.250098 1 Xe py - + 16 0.731781 1 Xe px 17 -0.561945 1 Xe py + 13 0.438619 1 Xe px 14 -0.336822 1 Xe py + 19 0.203062 1 Xe px 10 0.198528 1 Xe px + 20 -0.155934 1 Xe py 11 -0.152453 1 Xe py + Vector 26 Occ=2.000000D+00 E=-2.715397D-01 - MO Center= 4.3D-15, -4.3D-16, 4.4D-15, r^2= 1.8D+00 + MO Center= 7.1D-15, -2.1D-16, -1.8D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.916881 1 Xe pz 15 0.549566 1 Xe pz - 21 0.254425 1 Xe pz 12 0.248745 1 Xe pz - + 17 0.713159 1 Xe py 16 0.561147 1 Xe px + 14 0.427457 1 Xe py 13 0.336344 1 Xe px + 20 0.197894 1 Xe py 11 0.193476 1 Xe py + 18 0.175950 1 Xe pz 19 0.155713 1 Xe px + 10 0.152236 1 Xe px + Vector 27 Occ=2.000000D+00 E=-2.715397D-01 - MO Center= -3.0D-15, 1.7D-15, -6.6D-15, r^2= 1.8D+00 + MO Center= 7.3D-16, 7.9D-16, 3.0D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.917807 1 Xe px 13 0.550120 1 Xe px - 19 0.254682 1 Xe px 10 0.248996 1 Xe px - + 18 0.905720 1 Xe pz 15 0.542875 1 Xe pz + 21 0.251328 1 Xe pz 12 0.245717 1 Xe pz + 17 -0.173385 1 Xe py + Vector 28 Occ=0.000000D+00 E= 1.662848D-01 - MO Center= 7.2D-14, 9.1D-13, -1.7D-12, r^2= 4.2D+00 + MO Center= -5.0D-13, -1.8D-13, 6.0D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.943106 1 Xe s 5 1.739163 1 Xe s @@ -3523,75 +4828,77 @@ set dft:direct F 39 -1.227251 1 Xe dzz 4 0.747298 1 Xe s 28 0.666786 1 Xe dxx 31 0.666786 1 Xe dyy 33 0.666786 1 Xe dzz 3 -0.388947 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 1.998398D-01 - MO Center= -2.2D-14, -4.6D-13, -8.7D-14, r^2= 5.0D+00 + MO Center= 4.7D-13, 3.2D-13, -5.3D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.295430 1 Xe py 17 1.193173 1 Xe py - 14 0.484339 1 Xe py 21 -0.321577 1 Xe pz - 18 0.296192 1 Xe pz 11 0.207867 1 Xe py - + 21 -0.912316 1 Xe pz 18 0.840300 1 Xe pz + 19 0.828029 1 Xe px 16 -0.762667 1 Xe px + 20 0.515668 1 Xe py 17 -0.474963 1 Xe py + 15 0.341099 1 Xe pz 13 -0.309586 1 Xe px + 14 -0.192799 1 Xe py + Vector 30 Occ=0.000000D+00 E= 1.998398D-01 - MO Center= 2.7D-15, -4.2D-16, -7.2D-16, r^2= 5.0D+00 + MO Center= -4.1D-14, 4.7D-15, -1.4D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.334058 1 Xe px 16 1.228751 1 Xe px - 13 0.498781 1 Xe px 10 0.214065 1 Xe px - + 19 -0.991614 1 Xe px 16 0.913339 1 Xe px + 21 -0.894695 1 Xe pz 18 0.824071 1 Xe pz + 13 0.370747 1 Xe px 15 0.334511 1 Xe pz + 10 0.159116 1 Xe px + Vector 31 Occ=0.000000D+00 E= 1.998398D-01 - MO Center= -4.9D-14, -4.5D-13, 1.8D-12, r^2= 5.0D+00 + MO Center= 3.9D-14, -1.1D-13, -3.4D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.295975 1 Xe pz 18 1.193674 1 Xe pz - 15 0.484542 1 Xe pz 20 0.320118 1 Xe py - 17 -0.294849 1 Xe py 12 0.207954 1 Xe pz - + 20 -1.232016 1 Xe py 17 1.134765 1 Xe py + 14 0.460630 1 Xe py 21 -0.388672 1 Xe pz + 18 0.357992 1 Xe pz 19 0.339022 1 Xe px + 16 -0.312260 1 Xe px 11 0.197692 1 Xe py + Vector 32 Occ=0.000000D+00 E= 3.033110D-01 - MO Center= -2.5D-16, 3.3D-16, 1.6D-14, r^2= 1.9D+00 + MO Center= 3.5D-14, -1.8D-15, -3.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -1.339601 1 Xe dyz 36 1.224033 1 Xe dxz - 32 -0.458487 1 Xe dyz 30 0.418933 1 Xe dxz - 26 0.163581 1 Xe dyz - + 37 1.034253 1 Xe dyy 34 -0.669613 1 Xe dxx + 39 -0.364640 1 Xe dzz 31 0.353979 1 Xe dyy + 28 -0.229179 1 Xe dxx + Vector 33 Occ=0.000000D+00 E= 3.033110D-01 - MO Center= -1.8D-15, -1.2D-17, -1.9D-16, r^2= 1.9D+00 + MO Center= 1.8D-14, -1.2D-15, -1.1D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.652730 1 Xe dxy 29 0.565657 1 Xe dxy - 36 0.519052 1 Xe dxz 38 0.447366 1 Xe dyz - 23 -0.201818 1 Xe dxy 37 0.180099 1 Xe dyy - 30 0.177649 1 Xe dxz 32 0.153114 1 Xe dyz - + 39 0.969650 1 Xe dzz 34 -0.795724 1 Xe dxx + 33 0.331869 1 Xe dzz 38 0.301205 1 Xe dyz + 28 -0.272342 1 Xe dxx 37 -0.173926 1 Xe dyy + Vector 34 Occ=0.000000D+00 E= 3.033110D-01 - MO Center= -2.1D-16, -2.6D-15, 4.1D-15, r^2= 1.9D+00 + MO Center= -3.6D-15, 2.1D-17, 5.8D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.236588 1 Xe dxz 38 1.142166 1 Xe dyz - 35 -0.679377 1 Xe dxy 30 0.423230 1 Xe dxz - 32 0.390913 1 Xe dyz 29 -0.232521 1 Xe dxy - 24 -0.151002 1 Xe dxz - + 35 1.639855 1 Xe dxy 36 -0.748133 1 Xe dxz + 29 0.561250 1 Xe dxy 30 -0.256053 1 Xe dxz + 38 -0.216372 1 Xe dyz 23 -0.200245 1 Xe dxy + Vector 35 Occ=0.000000D+00 E= 3.033110D-01 - MO Center= -2.0D-15, 2.3D-17, -3.5D-16, r^2= 1.9D+00 + MO Center= -3.2D-15, -1.9D-15, -4.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 -0.919831 1 Xe dyy 34 0.879276 1 Xe dxx - 31 -0.314818 1 Xe dyy 28 0.300938 1 Xe dxx - 35 0.247290 1 Xe dxy - + 36 1.655747 1 Xe dxz 35 0.744788 1 Xe dxy + 30 0.566690 1 Xe dxz 29 0.254908 1 Xe dxy + 24 -0.202186 1 Xe dxz + Vector 36 Occ=0.000000D+00 E= 3.033110D-01 - MO Center= -1.7D-16, -7.4D-16, 9.6D-15, r^2= 1.9D+00 + MO Center= 5.5D-16, -4.7D-15, 4.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.038298 1 Xe dzz 34 -0.569786 1 Xe dxx - 37 -0.468512 1 Xe dyy 33 0.355364 1 Xe dzz - 35 0.220728 1 Xe dxy 28 -0.195013 1 Xe dxx - 31 -0.160351 1 Xe dyy - + 38 1.778837 1 Xe dyz 32 0.608818 1 Xe dyz + 35 0.231274 1 Xe dxy 26 -0.217217 1 Xe dyz + 39 -0.160056 1 Xe dzz + Vector 37 Occ=0.000000D+00 E= 1.145516D+00 - MO Center= 6.5D-16, -3.4D-15, 6.4D-15, r^2= 2.8D+00 + MO Center= 2.7D-15, 9.8D-16, -3.1D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.826792 1 Xe s 34 -2.747201 1 Xe dxx @@ -3599,25 +4906,127 @@ set dft:direct F 28 1.504078 1 Xe dxx 31 1.504078 1 Xe dyy 33 1.504078 1 Xe dzz 5 -1.344436 1 Xe s 4 1.252916 1 Xe s 2 -0.153718 1 Xe s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.61E-4 2.62E-4 2.63E-4 5.26E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.36 0.36 0.36 0.37 0.37 0.37 0.37 0.0 0.0 0.0 +dft: xc 5 5 5 0.56 0.57 0.57 0.57 0.57 0.57 0.11 0.0 0.0 0.0 +dft:xcrho 35 51 65 6.80E-2 7.25E-2 7.50E-2 6.80E-2 7.24E-2 7.59E-2 1.17E-3 0.0 0.0 0.0 +dft:tabcd 35 51 65 9.10E-2 0.10 0.11 9.62E-2 0.10 0.11 1.64E-3 0.0 0.0 0.0 +dft:ebf 35 51 65 4.70E-2 5.00E-2 5.40E-2 4.66E-2 4.99E-2 5.21E-2 8.02E-4 0.0 0.0 0.0 +dft:excf 35 51 65 4.00E-3 6.00E-3 9.00E-3 6.19E-3 6.42E-3 6.61E-3 1.02E-4 0.0 0.0 0.0 +dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 1.53E-3 1.53E-3 1.53E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.03E-5 4.20E-5 4.41E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 8.36E-4 8.38E-4 8.41E-4 1.68E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 2.69E-3 2.69E-3 2.69E-3 5.38E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.56 0.57 0.57 0.57 0.57 0.57 0.11 0.0 0.0 0.0 +dft:dgemm 41 41 41 3.00E-3 3.00E-3 3.00E-3 2.47E-3 2.52E-3 2.53E-3 6.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 3.44E-3 3.46E-3 3.46E-3 3.46E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.93 0.94 0.94 0.95 0.95 0.95 0.95 0.0 0.0 0.0 +dft:total 1 1 1 0.97 0.97 0.98 0.98 0.98 0.98 0.98 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.85D+02 + with a timing overhead of 1.42D-04s - Parallel integral file used 2 records with 0 large values - - - Task times cpu: 6.5s wall: 6.5s - - + Task times cpu: 1.0s wall: 1.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F T T F 0.000000 1.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3635,12 +5044,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PWB6K GGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -3652,7 +5060,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3667,7 +5075,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3676,17 +5084,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PWB6K Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -3695,134 +5098,158 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 - - Time after variat. SCF: 52.4 - Time prior to 1st pass: 52.4 - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 11 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - + + Time after variat. SCF: 9.3 + Time prior to 1st pass: 9.3 #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.05 12048527 + Heap Space remaining (MW): 12.74 12740770 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.0816758548 -7.23D+03 1.38D-02 2.78D+00 54.8 - d= 0,ls=0.0,diis 2 -7233.0880008727 -6.33D-03 1.05D-03 1.08D-03 55.4 - d= 0,ls=0.0,diis 3 -7233.0880052176 -4.34D-06 4.67D-04 3.07D-05 55.9 - d= 0,ls=0.0,diis 4 -7233.0880077407 -2.52D-06 1.82D-04 9.80D-06 56.5 - d= 0,ls=0.0,diis 5 -7233.0880093885 -1.65D-06 6.92D-06 1.13D-08 57.1 - d= 0,ls=0.0,diis 6 -7233.0880093912 -2.61D-09 7.94D-09 1.42D-14 57.6 + d= 0,ls=0.0,diis 1 -7233.0816758510 -7.23D+03 1.38D-02 2.78D+00 9.7 + d= 0,ls=0.0,diis 2 -7233.0880008686 -6.33D-03 1.05D-03 1.08D-03 9.7 + d= 0,ls=0.0,diis 3 -7233.0880052154 -4.35D-06 4.67D-04 3.07D-05 9.8 + d= 0,ls=0.0,diis 4 -7233.0880077385 -2.52D-06 1.82D-04 9.80D-06 9.8 + d= 0,ls=0.0,diis 5 -7233.0880093864 -1.65D-06 6.92D-06 1.13D-08 9.9 + d= 0,ls=0.0,diis 6 -7233.0880093890 -2.60D-09 7.95D-09 1.42D-14 9.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7233.088009391161 - One electron energy = -9930.186579906078 - Coulomb energy = 2877.744066397182 - Exchange-Corr. energy = -180.645495882265 + Total DFT energy = -7233.088009388958 + One electron energy = -9930.186579897874 + Coulomb energy = 2877.744066390864 + Exchange-Corr. energy = -180.645495881948 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000040967 - Total iterative time = 5.2s - + Total iterative time = 0.6s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.051037D+00 - MO Center= -4.9D-16, 5.6D-16, 4.2D-16, r^2= 1.9D-01 + MO Center= -1.1D-16, 5.3D-16, -9.8D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.791731 1 Xe pz 14 -0.707659 1 Xe py - 13 -0.533690 1 Xe px 12 0.487622 1 Xe pz - 11 -0.435843 1 Xe py 10 -0.328697 1 Xe px - + 13 0.950882 1 Xe px 14 0.613195 1 Xe py + 10 0.585642 1 Xe px 11 0.377663 1 Xe py + 15 -0.363675 1 Xe pz 12 -0.223985 1 Xe pz + 7 -0.171794 1 Xe px + Vector 18 Occ=2.000000D+00 E=-5.051037D+00 - MO Center= 1.8D-16, 2.9D-16, 2.6D-16, r^2= 1.9D-01 + MO Center= -2.4D-16, 7.3D-16, -6.6D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.034962 1 Xe px 10 0.637427 1 Xe px - 15 0.565060 1 Xe pz 12 0.348017 1 Xe pz - 7 -0.186985 1 Xe px - + 14 0.874292 1 Xe py 15 0.756830 1 Xe pz + 11 0.538471 1 Xe py 12 0.466127 1 Xe pz + 13 -0.274348 1 Xe px 10 -0.168969 1 Xe px + 8 -0.157957 1 Xe py + Vector 19 Occ=2.000000D+00 E=-2.258937D+00 - MO Center= 2.5D-16, 3.6D-17, -1.3D-16, r^2= 2.5D-01 + MO Center= 6.2D-16, -1.8D-16, 1.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.857946 1 Xe dxz 24 -0.745061 1 Xe dxz - + 29 1.778171 1 Xe dxy 23 -0.713070 1 Xe dxy + 31 -0.273457 1 Xe dyy 30 0.235008 1 Xe dxz + 32 0.196521 1 Xe dyz 33 0.157598 1 Xe dzz + Vector 20 Occ=2.000000D+00 E=-2.258937D+00 - MO Center= 1.3D-16, -4.0D-16, 6.9D-18, r^2= 2.5D-01 + MO Center= 6.4D-18, -3.6D-16, 6.9D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.071830 1 Xe dyy 33 -0.608344 1 Xe dzz - 28 -0.463486 1 Xe dxx 25 -0.429818 1 Xe dyy - 27 0.243954 1 Xe dzz 22 0.185864 1 Xe dxx - + 33 0.937075 1 Xe dzz 31 -0.835180 1 Xe dyy + 29 -0.460257 1 Xe dxy 27 -0.375779 1 Xe dzz + 25 0.334918 1 Xe dyy 30 0.294914 1 Xe dxz + 23 0.184569 1 Xe dxy + Vector 21 Occ=2.000000D+00 E=-2.258937D+00 - MO Center= -1.0D-16, -2.8D-16, 1.4D-17, r^2= 2.5D-01 + MO Center= 3.4D-16, 3.0D-17, -3.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.855083 1 Xe dxy 23 -0.743912 1 Xe dxy - 32 -0.187926 1 Xe dyz - + 32 1.184365 1 Xe dyz 30 1.112057 1 Xe dxz + 28 -0.483537 1 Xe dxx 26 -0.474946 1 Xe dyz + 24 -0.445950 1 Xe dxz 31 0.423373 1 Xe dyy + 22 0.193905 1 Xe dxx 25 -0.169778 1 Xe dyy + Vector 22 Occ=2.000000D+00 E=-2.258937D+00 - MO Center= 4.0D-17, -4.0D-16, 1.3D-16, r^2= 2.5D-01 + MO Center= 8.9D-17, -5.4D-17, 3.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.851823 1 Xe dyz 26 -0.742605 1 Xe dyz - 29 0.189592 1 Xe dxy - + 30 1.416531 1 Xe dxz 32 -1.164168 1 Xe dyz + 24 -0.568047 1 Xe dxz 26 0.466846 1 Xe dyz + 28 0.176973 1 Xe dxx 33 -0.164018 1 Xe dzz + Vector 23 Occ=2.000000D+00 E=-2.258937D+00 - MO Center= 3.8D-16, 4.2D-18, 6.5D-17, r^2= 2.5D-01 + MO Center= 5.7D-16, -1.1D-16, 2.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.972467 1 Xe dxx 33 -0.887032 1 Xe dzz - 22 -0.389972 1 Xe dxx 27 0.355711 1 Xe dzz - + 28 0.933635 1 Xe dxx 32 0.821109 1 Xe dyz + 33 -0.476590 1 Xe dzz 31 -0.457045 1 Xe dyy + 22 -0.374400 1 Xe dxx 26 -0.329275 1 Xe dyz + 29 -0.309536 1 Xe dxy 30 0.310459 1 Xe dxz + 27 0.191119 1 Xe dzz 25 0.183281 1 Xe dyy + Vector 24 Occ=2.000000D+00 E=-6.322874D-01 - MO Center= -7.1D-15, 7.6D-15, 5.3D-15, r^2= 1.2D+00 + MO Center= -7.3D-15, 5.9D-15, -4.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.697057 1 Xe s 4 0.630703 1 Xe s 6 -0.460071 1 Xe s 3 -0.287316 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-2.722165D-01 - MO Center= 5.0D-15, 2.0D-15, 3.7D-15, r^2= 1.8D+00 + MO Center= -2.9D-14, -2.1D-15, -4.1D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.920239 1 Xe px 13 0.551808 1 Xe px - 19 0.256961 1 Xe px 10 0.249773 1 Xe px - + 18 0.720923 1 Xe pz 16 -0.563651 1 Xe px + 15 0.432291 1 Xe pz 13 -0.337986 1 Xe px + 21 0.201305 1 Xe pz 12 0.195674 1 Xe pz + 19 -0.157390 1 Xe px 10 -0.152987 1 Xe px + Vector 26 Occ=2.000000D+00 E=-2.722165D-01 - MO Center= -1.5D-15, 1.6D-15, 1.4D-14, r^2= 1.8D+00 + MO Center= -2.2D-15, 1.3D-15, 3.1D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.922463 1 Xe py 14 0.553142 1 Xe py - 20 0.257582 1 Xe py 11 0.250376 1 Xe py - + 16 0.640002 1 Xe px 18 0.560839 1 Xe pz + 13 0.383768 1 Xe px 17 -0.357934 1 Xe py + 15 0.336299 1 Xe pz 14 -0.214630 1 Xe py + 19 0.178709 1 Xe px 10 0.173710 1 Xe px + 21 0.156604 1 Xe pz 12 0.152224 1 Xe pz + Vector 27 Occ=2.000000D+00 E=-2.722165D-01 - MO Center= -1.1D-15, 5.3D-15, -8.3D-16, r^2= 1.8D+00 + MO Center= -3.5D-15, 2.5D-15, 1.3D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.920942 1 Xe pz 15 0.552230 1 Xe pz - 21 0.257157 1 Xe pz 12 0.249964 1 Xe pz - + 17 0.842209 1 Xe py 14 0.505019 1 Xe py + 16 0.353487 1 Xe px 20 0.235172 1 Xe py + 11 0.228594 1 Xe py 13 0.211964 1 Xe px + Vector 28 Occ=0.000000D+00 E= 1.643027D-01 - MO Center= -2.0D-14, 2.6D-13, -9.0D-14, r^2= 4.2D+00 + MO Center= -1.8D-14, 4.1D-14, -4.1D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.955790 1 Xe s 5 1.734156 1 Xe s @@ -3830,77 +5257,78 @@ set dft:direct F 39 -1.233412 1 Xe dzz 4 0.755027 1 Xe s 28 0.672695 1 Xe dxx 31 0.672695 1 Xe dyy 33 0.672695 1 Xe dzz 3 -0.388896 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 1.958568D-01 - MO Center= 2.0D-15, 6.4D-14, 9.5D-14, r^2= 5.0D+00 + MO Center= -1.2D-14, 4.5D-14, 4.4D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.298627 1 Xe pz 18 1.197200 1 Xe pz - 15 0.486143 1 Xe pz 19 -0.286731 1 Xe px - 16 0.264337 1 Xe px 12 0.208656 1 Xe pz - + 21 -1.328708 1 Xe pz 18 1.224931 1 Xe pz + 15 0.497404 1 Xe pz 12 0.213489 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 1.958568D-01 - MO Center= 1.8D-14, -1.6D-15, -5.9D-16, r^2= 5.0D+00 + MO Center= 4.6D-14, -2.1D-14, 2.9D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.303345 1 Xe px 16 1.201549 1 Xe px - 13 0.487909 1 Xe px 21 0.280781 1 Xe pz - 18 -0.258851 1 Xe pz 10 0.209414 1 Xe px - + 19 -1.307702 1 Xe px 16 1.205566 1 Xe px + 13 0.489541 1 Xe px 20 -0.270035 1 Xe py + 17 0.248944 1 Xe py 10 0.210114 1 Xe px + Vector 31 Occ=0.000000D+00 E= 1.958568D-01 - MO Center= -1.5D-14, -2.6D-13, -8.9D-15, r^2= 5.0D+00 + MO Center= -5.3D-15, -8.6D-14, -2.1D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.327774 1 Xe py 17 1.224071 1 Xe py - 14 0.497055 1 Xe py 11 0.213339 1 Xe py - + 20 -1.301614 1 Xe py 17 1.199954 1 Xe py + 14 0.487262 1 Xe py 19 0.267334 1 Xe px + 16 -0.246454 1 Xe px 11 0.209136 1 Xe py + Vector 32 Occ=0.000000D+00 E= 3.031382D-01 - MO Center= 2.5D-15, -4.1D-15, -4.8D-15, r^2= 1.9D+00 + MO Center= -8.1D-16, -4.8D-16, 1.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.997130 1 Xe dxx 37 -0.722195 1 Xe dyy - 28 0.341253 1 Xe dxx 36 -0.322977 1 Xe dxz - 39 -0.274935 1 Xe dzz 31 -0.247161 1 Xe dyy - + 38 1.564449 1 Xe dyz 35 -0.924137 1 Xe dxy + 32 0.535410 1 Xe dyz 29 -0.316272 1 Xe dxy + 26 -0.191025 1 Xe dyz + Vector 33 Occ=0.000000D+00 E= 3.031382D-01 - MO Center= 2.0D-14, -7.1D-14, 1.5D-16, r^2= 1.9D+00 + MO Center= 1.5D-14, 3.7D-14, 5.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.658567 1 Xe dyz 32 0.567620 1 Xe dyz - 35 0.375329 1 Xe dxy 36 -0.375604 1 Xe dxz - 39 0.285265 1 Xe dzz 37 -0.225188 1 Xe dyy - 26 -0.202518 1 Xe dyz - + 37 0.830450 1 Xe dyy 35 0.758990 1 Xe dxy + 34 -0.728514 1 Xe dxx 38 0.414814 1 Xe dyz + 36 -0.307417 1 Xe dxz 31 0.284209 1 Xe dyy + 29 0.259753 1 Xe dxy 28 -0.249323 1 Xe dxx + Vector 34 Occ=0.000000D+00 E= 3.031382D-01 - MO Center= 1.0D-15, -3.0D-15, -1.6D-15, r^2= 1.9D+00 + MO Center= 1.6D-14, -2.6D-14, 7.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.653941 1 Xe dxy 36 0.704149 1 Xe dxz - 29 0.566037 1 Xe dxy 30 0.240984 1 Xe dxz - 23 -0.201953 1 Xe dxy - + 39 0.835677 1 Xe dzz 35 0.796541 1 Xe dxy + 37 -0.633019 1 Xe dyy 38 0.516644 1 Xe dyz + 36 -0.350007 1 Xe dxz 33 0.285998 1 Xe dzz + 29 0.272604 1 Xe dxy 31 -0.216641 1 Xe dyy + 34 -0.202658 1 Xe dxx 32 0.176814 1 Xe dyz + Vector 35 Occ=0.000000D+00 E= 3.031382D-01 - MO Center= -2.5D-15, -5.9D-15, 1.9D-15, r^2= 1.9D+00 + MO Center= -2.9D-15, 2.3D-15, 7.7D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.402435 1 Xe dxz 37 -0.530512 1 Xe dyy - 39 0.523547 1 Xe dzz 30 0.479962 1 Xe dxz - 35 -0.465117 1 Xe dxy 31 -0.181560 1 Xe dyy - 33 0.179176 1 Xe dzz 24 -0.171243 1 Xe dxz - 29 -0.159179 1 Xe dxy - + 36 1.218905 1 Xe dxz 35 0.974562 1 Xe dxy + 38 0.572324 1 Xe dyz 30 0.417152 1 Xe dxz + 34 0.393570 1 Xe dxx 29 0.333529 1 Xe dxy + 39 -0.335023 1 Xe dzz 32 0.195870 1 Xe dyz + Vector 36 Occ=0.000000D+00 E= 3.031382D-01 - MO Center= 1.0D-15, -3.1D-15, -4.1D-15, r^2= 1.9D+00 + MO Center= 3.4D-15, 8.4D-16, -7.2D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -0.808287 1 Xe dzz 36 0.772104 1 Xe dxz - 38 0.712892 1 Xe dyz 37 0.493528 1 Xe dyy - 35 -0.455942 1 Xe dxy 34 0.314759 1 Xe dxx - 33 -0.276624 1 Xe dzz 30 0.264241 1 Xe dxz - 32 0.243977 1 Xe dyz 31 0.168903 1 Xe dyy - + 36 1.265468 1 Xe dxz 34 -0.612122 1 Xe dxx + 35 -0.538369 1 Xe dxy 39 0.528950 1 Xe dzz + 30 0.433088 1 Xe dxz 38 -0.300227 1 Xe dyz + 28 -0.209490 1 Xe dxx 29 -0.184249 1 Xe dxy + 33 0.181025 1 Xe dzz 24 -0.154519 1 Xe dxz + Vector 37 Occ=0.000000D+00 E= 1.142995D+00 - MO Center= -1.4D-15, 1.1D-14, -8.8D-15, r^2= 2.8D+00 + MO Center= -1.8D-15, -6.3D-16, -7.5D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.817999 1 Xe s 34 -2.745443 1 Xe dxx @@ -3908,26 +5336,129 @@ set dft:direct F 28 1.504886 1 Xe dxx 31 1.504886 1 Xe dyy 33 1.504886 1 Xe dzz 5 -1.349002 1 Xe s 4 1.255559 1 Xe s 2 -0.153610 1 Xe s + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 3.16E-4 3.18E-4 3.20E-4 5.34E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.36 0.36 0.36 0.37 0.37 0.37 0.37 0.0 0.0 0.0 +dft: xc 6 6 6 0.61 0.61 0.62 0.62 0.62 0.62 0.10 0.0 0.0 0.0 +dft:xcrho 48 61 78 8.00E-2 8.82E-2 9.20E-2 8.34E-2 8.62E-2 9.02E-2 1.16E-3 0.0 0.0 0.0 +dft:tabcd 48 61 78 0.11 0.12 0.13 0.12 0.12 0.13 1.63E-3 0.0 0.0 0.0 +dft:ebf 48 61 78 5.60E-2 5.97E-2 6.60E-2 5.80E-2 5.98E-2 6.34E-2 8.13E-4 0.0 0.0 0.0 +dft:excf 48 61 78 4.00E-3 8.25E-3 1.10E-2 7.29E-3 7.70E-3 8.15E-3 1.04E-4 0.0 0.0 0.0 +dft:diag 7 7 7 1.00E-3 1.00E-3 1.00E-3 1.78E-3 1.78E-3 1.79E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.94E-5 5.20E-5 8.66E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 0.0 0.0 0.0 9.99E-4 1.00E-3 1.00E-3 1.67E-4 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.75E-3 3.00E-3 3.22E-3 3.23E-3 3.23E-3 5.38E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.61 0.61 0.62 0.62 0.62 0.62 0.10 0.0 0.0 0.0 +dft:dgemm 49 49 49 1.00E-3 1.75E-3 2.00E-3 2.93E-3 2.99E-3 3.01E-3 6.15E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.25E-3 3.00E-3 3.44E-3 3.46E-3 3.46E-3 3.46E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.98 0.99 0.99 1.0 1.0 1.0 1.0 0.0 0.0 0.0 +dft:total 1 1 1 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.40D+02 + with a timing overhead of 1.36D-04s - Parallel integral file used 2 records with 0 large values - - - Task times cpu: 7.0s wall: 7.1s - - + Task times cpu: 1.0s wall: 1.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F T F F 0.000000 1.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3946,19 +5477,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + LC-BNL 2007 Exchange Functional 1.000 local + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.50 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -3970,7 +5501,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3985,7 +5516,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3994,25 +5525,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 BNL Exchange (R Baer, D Neuhauser, E Livshits, Phys.Chem.Chem.Phys. 9, 2932 (2007) doi:10.1039/B617919C) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.50 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -4021,228 +5539,328 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 10.1 + Time prior to 1st pass: 10.1 - Time after variat. SCF: 58.3 - Time prior to 1st pass: 58.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12774765 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7223.4263420679 -7.22D+03 1.62D-02 1.40D+01 59.9 - d= 0,ls=0.0,diis 2 -7223.4379913660 -1.16D-02 1.98D-03 3.70D-03 61.5 - d= 0,ls=0.0,diis 3 -7223.4380130508 -2.17D-05 1.68D-04 1.02D-05 63.1 - d= 0,ls=0.0,diis 4 -7223.4380138408 -7.90D-07 4.18D-05 6.09D-07 64.7 - d= 0,ls=0.0,diis 5 -7223.4380138871 -4.63D-08 4.50D-06 1.79D-09 66.3 + d= 0,ls=0.0,diis 1 -7223.4263419836 -7.22D+03 1.62D-02 1.40D+01 10.3 + d= 0,ls=0.0,diis 2 -7223.4379911816 -1.16D-02 1.98D-03 3.70D-03 10.5 + d= 0,ls=0.0,diis 3 -7223.4380130723 -2.19D-05 1.68D-04 1.02D-05 10.7 + d= 0,ls=0.0,diis 4 -7223.4380138352 -7.63D-07 4.19D-05 6.11D-07 10.9 + d= 0,ls=0.0,diis 5 -7223.4380138871 -5.19D-08 4.50D-06 1.79D-09 11.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7223.438013887142 - One electron energy = -9929.791572221353 - Coulomb energy = 2877.307688491112 - Exchange-Corr. energy = -170.954130156901 + Total DFT energy = -7223.438013887102 + One electron energy = -9929.790899291262 + Coulomb energy = 2877.306993461801 + Exchange-Corr. energy = -170.954108057642 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 54.000000034961 - - Total iterative time = 7.9s + Numeric. integr. density = 54.000000034962 + Total iterative time = 1.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.306043D+00 - MO Center= -2.2D-17, -3.9D-17, -4.0D-16, r^2= 1.9D-01 + + Vector 17 Occ=2.000000D+00 E=-5.306021D+00 + MO Center= 7.0D-17, -3.4D-16, -4.3D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.124354 1 Xe py 11 0.694341 1 Xe py - 15 -0.365098 1 Xe pz 12 -0.225465 1 Xe pz - 8 -0.204086 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-5.306043D+00 - MO Center= -1.6D-16, 1.1D-16, -3.3D-17, r^2= 1.9D-01 + 14 1.147207 1 Xe py 11 0.708453 1 Xe py + 13 0.300285 1 Xe px 8 -0.208233 1 Xe py + 10 0.185440 1 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.306021D+00 + MO Center= 1.8D-15, -1.1D-15, 1.3D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.182137 1 Xe px 10 0.730025 1 Xe px - 7 -0.214574 1 Xe px - - Vector 19 Occ=2.000000D+00 E=-2.491243D+00 - MO Center= -3.4D-16, -7.6D-16, 1.9D-17, r^2= 2.5D-01 + 13 1.147269 1 Xe px 10 0.708492 1 Xe px + 14 -0.300300 1 Xe py 7 -0.208245 1 Xe px + 11 -0.185449 1 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.491227D+00 + MO Center= 6.7D-17, -1.2D-16, -2.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.985743 1 Xe dxx 31 -0.866952 1 Xe dyy - 22 -0.396048 1 Xe dxx 25 0.348320 1 Xe dyy - - Vector 20 Occ=2.000000D+00 E=-2.491243D+00 - MO Center= 2.2D-16, 2.8D-16, -3.2D-16, r^2= 2.5D-01 + 33 0.980255 1 Xe dzz 31 -0.868322 1 Xe dyy + 27 -0.393842 1 Xe dzz 25 0.348870 1 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.491227D+00 + MO Center= -1.8D-17, 6.9D-17, 2.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.069654 1 Xe dzz 31 -0.637703 1 Xe dyy - 28 -0.431951 1 Xe dxx 27 -0.429761 1 Xe dzz - 25 0.256214 1 Xe dyy 22 0.173547 1 Xe dxx - - Vector 21 Occ=2.000000D+00 E=-2.491243D+00 - MO Center= -2.8D-16, -1.9D-17, 7.5D-17, r^2= 2.5D-01 + 28 1.068219 1 Xe dxx 31 -0.635095 1 Xe dyy + 33 -0.433124 1 Xe dzz 22 -0.429184 1 Xe dxx + 25 0.255165 1 Xe dyy 27 0.174019 1 Xe dzz + + Vector 21 Occ=2.000000D+00 E=-2.491227D+00 + MO Center= 3.3D-17, 1.2D-16, 7.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.693072 1 Xe dxz 24 -0.680235 1 Xe dxz - 29 -0.642870 1 Xe dxy 32 0.441631 1 Xe dyz - 23 0.258290 1 Xe dxy 26 -0.177437 1 Xe dyz - - Vector 22 Occ=2.000000D+00 E=-2.491243D+00 - MO Center= 2.9D-17, -3.7D-16, -4.0D-17, r^2= 2.5D-01 + 32 1.803379 1 Xe dyz 26 -0.724553 1 Xe dyz + 30 0.471841 1 Xe dxz 24 -0.189574 1 Xe dxz + + Vector 22 Occ=2.000000D+00 E=-2.491227D+00 + MO Center= 4.4D-17, -1.1D-17, -9.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.648459 1 Xe dxy 30 0.743794 1 Xe dxz - 23 -0.662311 1 Xe dxy 32 -0.451848 1 Xe dyz - 24 -0.298838 1 Xe dxz 26 0.181542 1 Xe dyz - - Vector 23 Occ=2.000000D+00 E=-2.491243D+00 - MO Center= 1.2D-16, -2.5D-16, 2.5D-16, r^2= 2.5D-01 + 30 1.803379 1 Xe dxz 24 -0.724553 1 Xe dxz + 32 -0.471841 1 Xe dyz 26 0.189574 1 Xe dyz + + Vector 23 Occ=2.000000D+00 E=-2.491227D+00 + MO Center= -6.3D-16, 1.8D-16, 1.8D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.753742 1 Xe dyz 26 -0.704611 1 Xe dyz - 29 0.586612 1 Xe dxy 23 -0.235686 1 Xe dxy - 30 -0.234716 1 Xe dxz - - Vector 24 Occ=2.000000D+00 E=-8.744773D-01 - MO Center= 1.0D-15, 1.4D-15, 1.9D-16, r^2= 1.2D+00 + 29 1.855825 1 Xe dxy 23 -0.745624 1 Xe dxy + + Vector 24 Occ=2.000000D+00 E=-8.744769D-01 + MO Center= 5.0D-14, -1.5D-14, -8.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.657904 1 Xe s 4 0.602663 1 Xe s - 6 -0.535980 1 Xe s 3 -0.282342 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-4.340400D-01 - MO Center= -1.1D-14, 1.3D-14, -1.3D-15, r^2= 1.7D+00 + 5 0.657906 1 Xe s 4 0.602653 1 Xe s + 6 -0.535982 1 Xe s 3 -0.282342 1 Xe s + + Vector 25 Occ=2.000000D+00 E=-4.340398D-01 + MO Center= 6.1D-14, -1.2D-14, 6.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.754233 1 Xe py 16 0.554645 1 Xe px - 14 0.452373 1 Xe py 13 0.332665 1 Xe px - 11 0.205394 1 Xe py 20 0.190850 1 Xe py - 10 0.151042 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-4.340400D-01 - MO Center= 7.0D-15, 1.6D-15, -3.7D-16, r^2= 1.7D+00 + 16 0.910430 1 Xe px 13 0.546059 1 Xe px + 10 0.247932 1 Xe px 17 -0.238504 1 Xe py + 19 0.230376 1 Xe px + + Vector 26 Occ=2.000000D+00 E=-4.340398D-01 + MO Center= 1.4D-15, 1.2D-15, 7.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.736451 1 Xe px 17 -0.562533 1 Xe py - 13 0.441708 1 Xe px 14 -0.337396 1 Xe py - 10 0.200552 1 Xe px 19 0.186351 1 Xe px - 18 0.164212 1 Xe pz 11 -0.153190 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-4.340400D-01 - MO Center= -4.3D-17, 4.0D-16, 4.0D-16, r^2= 1.7D+00 + 17 0.910430 1 Xe py 14 0.546059 1 Xe py + 11 0.247932 1 Xe py 16 0.238504 1 Xe px + 20 0.230376 1 Xe py + + Vector 27 Occ=2.000000D+00 E=-4.340398D-01 + MO Center= 1.2D-15, -5.6D-16, -3.9D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.921701 1 Xe pz 15 0.552817 1 Xe pz - 12 0.251000 1 Xe pz 21 0.233226 1 Xe pz - 16 -0.189151 1 Xe px - - Vector 28 Occ=0.000000D+00 E= 2.863989D-01 - MO Center= -2.6D-13, -2.2D-12, 6.6D-13, r^2= 4.2D+00 + 18 0.941152 1 Xe pz 15 0.564485 1 Xe pz + 12 0.256298 1 Xe pz 21 0.238150 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 2.863990D-01 + MO Center= 1.2D-11, -4.6D-12, -8.3D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.096320 1 Xe s 5 1.705489 1 Xe s + 6 5.096321 1 Xe s 5 1.705491 1 Xe s 34 -1.306151 1 Xe dxx 37 -1.306151 1 Xe dyy - 39 -1.306151 1 Xe dzz 4 0.823468 1 Xe s - 28 0.722809 1 Xe dxx 31 0.722809 1 Xe dyy - 33 0.722809 1 Xe dzz 3 -0.395934 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 3.195152D-01 - MO Center= 4.0D-13, 2.2D-12, -2.5D-13, r^2= 5.0D+00 + 39 -1.306151 1 Xe dzz 4 0.823462 1 Xe s + 28 0.722806 1 Xe dxx 31 0.722806 1 Xe dyy + 33 0.722806 1 Xe dzz 3 -0.395935 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.195157D-01 + MO Center= -1.2D-11, 3.1D-12, 7.0D-18, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.311030 1 Xe py 17 1.191948 1 Xe py - 14 0.483204 1 Xe py 19 -0.228804 1 Xe px - 11 0.207818 1 Xe py 16 0.208022 1 Xe px - - Vector 30 Occ=0.000000D+00 E= 3.195152D-01 - MO Center= -1.3D-13, 2.1D-14, 1.8D-15, r^2= 5.0D+00 + 19 -1.295246 1 Xe px 16 1.177599 1 Xe px + 13 0.477389 1 Xe px 20 0.339531 1 Xe py + 17 -0.308692 1 Xe py 10 0.205318 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 3.195157D-01 + MO Center= 5.8D-13, 1.3D-12, -1.2D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.318797 1 Xe px 16 1.199009 1 Xe px - 13 0.486067 1 Xe px 20 0.231479 1 Xe py - 17 -0.210454 1 Xe py 10 0.209050 1 Xe px - - Vector 31 Occ=0.000000D+00 E= 3.195152D-01 - MO Center= -1.2D-14, -4.3D-14, -3.9D-13, r^2= 5.0D+00 + 20 -1.295246 1 Xe py 17 1.177599 1 Xe py + 14 0.477389 1 Xe py 19 -0.339531 1 Xe px + 16 0.308692 1 Xe px 11 0.205318 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 3.195157D-01 + MO Center= 2.2D-13, -5.4D-14, 8.0D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.330794 1 Xe pz 18 1.209917 1 Xe pz - 15 0.490489 1 Xe pz 12 0.210951 1 Xe pz - - Vector 32 Occ=0.000000D+00 E= 4.567805D-01 - MO Center= 3.0D-15, 1.5D-14, -6.5D-15, r^2= 1.9D+00 + 21 -1.339009 1 Xe pz 18 1.217387 1 Xe pz + 15 0.493518 1 Xe pz 12 0.212255 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 4.567808D-01 + MO Center= -5.2D-15, 6.4D-14, 1.8D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.007838 1 Xe dxx 37 -0.757236 1 Xe dyy - 28 0.347985 1 Xe dxx 31 -0.261457 1 Xe dyy - 39 -0.250602 1 Xe dzz - - Vector 33 Occ=0.000000D+00 E= 4.567805D-01 - MO Center= 8.0D-17, -5.0D-15, -4.9D-15, r^2= 1.9D+00 + 39 0.952921 1 Xe dzz 37 -0.857153 1 Xe dyy + 33 0.329025 1 Xe dzz 31 -0.295958 1 Xe dyy + + Vector 33 Occ=0.000000D+00 E= 4.567808D-01 + MO Center= -3.1D-13, 1.6D-14, 4.7D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.019066 1 Xe dzz 37 -0.726560 1 Xe dyy - 33 0.351861 1 Xe dzz 34 -0.292505 1 Xe dxx - 31 -0.250866 1 Xe dyy - - Vector 34 Occ=0.000000D+00 E= 4.567805D-01 - MO Center= 4.2D-16, 5.2D-16, -5.1D-16, r^2= 1.9D+00 + 34 1.045047 1 Xe dxx 37 -0.605462 1 Xe dyy + 39 -0.439585 1 Xe dzz 28 0.360835 1 Xe dxx + 31 -0.209054 1 Xe dyy 33 -0.151780 1 Xe dzz + + Vector 34 Occ=0.000000D+00 E= 4.567808D-01 + MO Center= -1.1D-15, -4.2D-15, 1.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.354732 1 Xe dxz 38 1.177259 1 Xe dyz - 30 0.467760 1 Xe dxz 32 0.406482 1 Xe dyz - 35 0.287491 1 Xe dxy 24 -0.167367 1 Xe dxz - - Vector 35 Occ=0.000000D+00 E= 4.567805D-01 - MO Center= 3.6D-15, 1.1D-15, -7.4D-16, r^2= 1.9D+00 + 38 1.758320 1 Xe dyz 32 0.607114 1 Xe dyz + 36 0.460649 1 Xe dxz 26 -0.217229 1 Xe dyz + 30 0.159053 1 Xe dxz + + Vector 35 Occ=0.000000D+00 E= 4.567808D-01 + MO Center= -2.2D-13, 5.8D-14, -5.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.776898 1 Xe dxy 29 0.613525 1 Xe dxy - 38 -0.379891 1 Xe dyz 23 -0.219523 1 Xe dxy - - Vector 36 Occ=0.000000D+00 E= 4.567805D-01 - MO Center= -5.6D-17, -2.5D-16, -2.6D-15, r^2= 1.9D+00 + 36 1.758320 1 Xe dxz 30 0.607114 1 Xe dxz + 38 -0.460648 1 Xe dyz 24 -0.217229 1 Xe dxz + 32 -0.159053 1 Xe dyz + + Vector 36 Occ=0.000000D+00 E= 4.567808D-01 + MO Center= -2.2D-13, 5.8D-14, -1.1D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -1.331778 1 Xe dyz 36 1.210944 1 Xe dxz - 32 -0.459834 1 Xe dyz 30 0.418113 1 Xe dxz - 35 -0.252727 1 Xe dxy 26 0.164532 1 Xe dyz - - Vector 37 Occ=0.000000D+00 E= 1.324027D+00 - MO Center= 8.0D-16, 6.1D-15, -2.3D-15, r^2= 2.7D+00 + 35 1.817658 1 Xe dxy 29 0.627602 1 Xe dxy + 23 -0.224560 1 Xe dxy + + Vector 37 Occ=0.000000D+00 E= 1.324028D+00 + MO Center= -7.1D-14, 2.3D-14, 2.2D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.722733 1 Xe s 34 -2.732115 1 Xe dxx - 37 -2.732115 1 Xe dyy 39 -2.732115 1 Xe dzz - 28 1.552288 1 Xe dxx 31 1.552288 1 Xe dyy - 33 1.552288 1 Xe dzz 5 -1.445193 1 Xe s - 4 1.348294 1 Xe s 2 -0.152835 1 Xe s - - - Task times cpu: 8.6s wall: 8.6s + 6 5.722734 1 Xe s 34 -2.732116 1 Xe dxx + 37 -2.732116 1 Xe dyy 39 -2.732116 1 Xe dzz + 28 1.552295 1 Xe dxx 31 1.552295 1 Xe dyy + 33 1.552295 1 Xe dzz 5 -1.445200 1 Xe s + 4 1.348305 1 Xe s 2 -0.152835 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.64E-4 2.65E-4 2.67E-4 5.34E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.99 0.99 0.99 0.99 0.99 0.99 0.20 0.0 0.0 0.0 +dft:xcrho 35 52 70 2.40E-2 2.60E-2 3.00E-2 2.61E-2 2.67E-2 2.72E-2 3.89E-4 0.0 0.0 0.0 +dft:tabcd 35 52 70 1.90E-2 2.02E-2 2.20E-2 1.97E-2 2.10E-2 2.17E-2 3.10E-4 0.0 0.0 0.0 +dft:ebf 35 52 70 9.00E-3 1.37E-2 1.70E-2 1.50E-2 1.57E-2 1.63E-2 2.33E-4 0.0 0.0 0.0 +dft:excf 35 52 70 1.00E-2 1.17E-2 1.30E-2 1.06E-2 1.10E-2 1.13E-2 1.61E-4 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 1.60E-3 1.60E-3 1.60E-3 2.67E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.24E-5 4.48E-5 4.63E-5 9.25E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 8.36E-4 8.37E-4 8.38E-4 1.68E-4 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 2.67E-3 2.67E-3 2.68E-3 5.36E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.99 0.99 0.99 1.0 1.0 1.0 0.20 0.0 0.0 0.0 +dft:dgemm 41 41 41 4.00E-3 4.50E-3 5.00E-3 2.48E-3 2.55E-3 2.60E-3 6.33E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.25E-3 3.00E-3 3.30E-3 3.32E-3 3.32E-3 3.32E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 +dft:total 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.89D+02 + with a timing overhead of 1.16D-04s + Task times cpu: 1.2s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F T T F 0.000000 1.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4261,19 +5879,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + Range-Separation Parameters --------------------------- Alpha : 0.19 Beta : 0.46 Gamma : 0.33 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -4285,7 +5903,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4300,7 +5918,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4309,25 +5927,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-B88 Exchange (T Yanai, DP Tew, NC Handy, Chem.Phys.Lett. 393, 51 (2004) doi:10.1016/j.cplett.2004.06.011) - - Range-Separation Parameters - --------------------------- - Alpha : 0.19 - Beta : 0.46 - Gamma : 0.33 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -4336,136 +5941,142 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 11.3 + Time prior to 1st pass: 11.3 - Time after variat. SCF: 67.0 - Time prior to 1st pass: 67.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12774765 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7231.0630538713 -7.23D+03 9.94D-03 2.47D+00 68.7 - d= 0,ls=0.0,diis 2 -7231.0669462244 -3.89D-03 1.01D-03 6.31D-04 70.3 - d= 0,ls=0.0,diis 3 -7231.0669571855 -1.10D-05 8.78D-05 2.19D-06 72.0 - d= 0,ls=0.0,diis 4 -7231.0669574510 -2.66D-07 2.60D-05 2.17D-07 73.7 - d= 0,ls=0.0,diis 5 -7231.0669574739 -2.29D-08 4.50D-06 5.63D-09 75.3 + d= 0,ls=0.0,diis 1 -7231.0630514070 -7.23D+03 9.94D-03 2.47D+00 11.6 + d= 0,ls=0.0,diis 2 -7231.0669437158 -3.89D-03 1.00D-03 6.31D-04 11.8 + d= 0,ls=0.0,diis 3 -7231.0669571806 -1.35D-05 8.85D-05 2.20D-06 12.0 + d= 0,ls=0.0,diis 4 -7231.0669574504 -2.70D-07 2.62D-05 2.21D-07 12.3 + d= 0,ls=0.0,diis 5 -7231.0669574739 -2.34D-08 4.52D-06 5.65D-09 12.5 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7231.066957473863 - One electron energy = -9930.273443798342 - Coulomb energy = 2877.835361792495 - Exchange-Corr. energy = -178.628875468016 + Total DFT energy = -7231.066957473858 + One electron energy = -9930.273442771324 + Coulomb energy = 2877.835360754808 + Exchange-Corr. energy = -178.628875457342 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000038143 - Total iterative time = 8.4s - + Total iterative time = 1.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.313050D+00 - MO Center= -6.5D-17, 3.7D-16, 3.5D-16, r^2= 1.9D-01 + + Vector 17 Occ=2.000000D+00 E=-5.313051D+00 + MO Center= -4.4D-16, 4.5D-16, 9.2D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.109860 1 Xe px 10 0.683080 1 Xe px - 15 -0.389073 1 Xe pz 12 -0.239461 1 Xe pz - 7 -0.200367 1 Xe px 14 0.171069 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-5.313050D+00 - MO Center= -1.6D-16, 1.3D-17, 6.4D-17, r^2= 1.9D-01 + 14 0.984633 1 Xe py 11 0.606007 1 Xe py + 15 -0.507338 1 Xe pz 13 0.430740 1 Xe px + 12 -0.312249 1 Xe pz 10 0.265106 1 Xe px + 8 -0.177759 1 Xe py + + Vector 18 Occ=2.000000D+00 E=-5.313051D+00 + MO Center= -9.7D-16, -6.3D-16, -9.3D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.987979 1 Xe py 11 0.608067 1 Xe py - 15 -0.560885 1 Xe pz 13 -0.348907 1 Xe px - 12 -0.345205 1 Xe pz 10 -0.214740 1 Xe px - 8 -0.178363 1 Xe py - + 13 1.012341 1 Xe px 10 0.623061 1 Xe px + 14 -0.570862 1 Xe py 11 -0.351346 1 Xe py + 15 -0.248422 1 Xe pz 7 -0.182761 1 Xe px + 12 -0.152895 1 Xe pz + Vector 19 Occ=2.000000D+00 E=-2.433470D+00 - MO Center= 1.4D-16, 7.2D-17, -1.7D-16, r^2= 2.5D-01 + MO Center= -1.0D-16, -9.2D-17, 1.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.768590 1 Xe dxz 24 -0.708319 1 Xe dxz - 29 -0.512808 1 Xe dxy 32 0.299536 1 Xe dyz - 23 0.205379 1 Xe dxy - + 33 1.055677 1 Xe dzz 31 -0.693683 1 Xe dyy + 27 -0.422798 1 Xe dzz 28 -0.361994 1 Xe dxx + 25 0.277820 1 Xe dyy 29 -0.151103 1 Xe dxy + Vector 20 Occ=2.000000D+00 E=-2.433470D+00 - MO Center= -5.7D-17, -1.8D-16, -5.1D-17, r^2= 2.5D-01 + MO Center= -7.9D-18, 5.3D-17, -4.8D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.743966 1 Xe dxy 23 -0.698457 1 Xe dxy - 30 0.564774 1 Xe dxz 32 -0.347228 1 Xe dyz - 24 -0.226191 1 Xe dxz - + 29 1.792141 1 Xe dxy 23 -0.717751 1 Xe dxy + 30 -0.408857 1 Xe dxz 31 -0.180145 1 Xe dyy + 24 0.163747 1 Xe dxz + Vector 21 Occ=2.000000D+00 E=-2.433470D+00 - MO Center= -9.7D-17, 2.1D-16, -3.6D-16, r^2= 2.5D-01 + MO Center= 4.3D-16, -1.6D-16, -3.3D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.808443 1 Xe dyz 26 -0.724280 1 Xe dyz - 29 0.420089 1 Xe dxy 30 -0.184771 1 Xe dxz - 23 -0.168245 1 Xe dxy - + 28 0.939773 1 Xe dxx 31 -0.751791 1 Xe dyy + 30 -0.594314 1 Xe dxz 29 -0.400365 1 Xe dxy + 22 -0.376378 1 Xe dxx 25 0.301092 1 Xe dyy + 24 0.238022 1 Xe dxz 33 -0.187982 1 Xe dzz + 23 0.160346 1 Xe dxy + Vector 22 Occ=2.000000D+00 E=-2.433470D+00 - MO Center= -1.0D-16, -4.9D-17, 3.9D-18, r^2= 2.5D-01 + MO Center= -7.0D-17, 3.6D-18, 5.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.954634 1 Xe dxx 31 -0.909154 1 Xe dyy - 22 -0.382330 1 Xe dxx 25 0.364116 1 Xe dyy - + 30 1.713440 1 Xe dxz 24 -0.686231 1 Xe dxz + 28 0.357985 1 Xe dxx 29 0.286528 1 Xe dxy + 31 -0.285056 1 Xe dyy 32 -0.184331 1 Xe dyz + Vector 23 Occ=2.000000D+00 E=-2.433470D+00 - MO Center= -4.2D-17, 1.7D-16, -4.2D-16, r^2= 2.5D-01 + MO Center= 3.1D-18, -7.1D-17, 8.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.076276 1 Xe dzz 31 -0.577528 1 Xe dyy - 28 -0.498748 1 Xe dxx 27 -0.431048 1 Xe dzz - 25 0.231300 1 Xe dyy 22 0.199748 1 Xe dxx - - Vector 24 Occ=2.000000D+00 E=-7.739113D-01 - MO Center= 8.1D-16, 6.6D-16, -5.5D-16, r^2= 1.2D+00 + 32 1.855243 1 Xe dyz 26 -0.743023 1 Xe dyz + 30 0.152989 1 Xe dxz + + Vector 24 Occ=2.000000D+00 E=-7.739114D-01 + MO Center= -7.2D-16, -4.8D-16, -1.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.676313 1 Xe s 4 0.598647 1 Xe s 6 -0.504949 1 Xe s 3 -0.280920 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.681004D-01 - MO Center= -2.0D-15, -3.6D-15, 2.2D-16, r^2= 1.8D+00 + + Vector 25 Occ=2.000000D+00 E=-3.681005D-01 + MO Center= -4.3D-16, -1.1D-15, 8.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.667873 1 Xe pz 17 0.610866 1 Xe py - 15 -0.399449 1 Xe pz 14 0.365354 1 Xe py - 16 0.220062 1 Xe px 12 -0.180593 1 Xe pz - 21 -0.178363 1 Xe pz 11 0.165179 1 Xe py - 20 0.163139 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-3.681004D-01 - MO Center= 3.9D-16, 5.4D-16, 1.6D-15, r^2= 1.8D+00 + 18 0.870525 1 Xe pz 15 0.520654 1 Xe pz + 16 0.323378 1 Xe px 12 0.235391 1 Xe pz + 21 0.232483 1 Xe pz 13 0.193410 1 Xe px + + Vector 26 Occ=2.000000D+00 E=-3.681005D-01 + MO Center= 1.2D-15, 8.8D-16, 3.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.832479 1 Xe px 13 0.497899 1 Xe px - 17 -0.406366 1 Xe py 14 -0.243044 1 Xe py - 10 0.225103 1 Xe px 19 0.222323 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-3.681004D-01 - MO Center= -5.2D-17, -9.5D-16, 1.9D-15, r^2= 1.8D+00 + 16 0.696304 1 Xe px 17 0.581900 1 Xe py + 13 0.416454 1 Xe px 14 0.348030 1 Xe py + 18 -0.210218 1 Xe pz 10 0.188281 1 Xe px + 19 0.185956 1 Xe px 11 0.157346 1 Xe py + 20 0.155403 1 Xe py + + Vector 27 Occ=2.000000D+00 E=-3.681005D-01 + MO Center= 6.0D-17, -2.6D-16, 2.8D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.641951 1 Xe pz 17 0.573889 1 Xe py - 15 0.383946 1 Xe pz 16 0.355232 1 Xe px - 14 0.343238 1 Xe py 13 0.212461 1 Xe px - 12 0.173584 1 Xe pz 21 0.171440 1 Xe pz - 11 0.155180 1 Xe py 20 0.153263 1 Xe py - - Vector 28 Occ=0.000000D+00 E= 2.413154D-01 - MO Center= -3.3D-13, 3.8D-13, -2.7D-14, r^2= 4.2D+00 + 17 0.723726 1 Xe py 16 -0.527471 1 Xe px + 14 0.432854 1 Xe py 13 -0.315476 1 Xe px + 18 0.256191 1 Xe pz 11 0.195696 1 Xe py + 20 0.193279 1 Xe py 15 0.153226 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 2.413153D-01 + MO Center= -5.1D-14, -7.4D-14, 3.2D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.031054 1 Xe s 5 1.726697 1 Xe s @@ -4473,102 +6084,203 @@ set dft:direct F 39 -1.271902 1 Xe dzz 4 0.774823 1 Xe s 28 0.690805 1 Xe dxx 31 0.690805 1 Xe dyy 33 0.690805 1 Xe dzz 3 -0.391444 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.784176D-01 - MO Center= 3.5D-13, -2.4D-13, -1.5D-13, r^2= 5.0D+00 + MO Center= -3.7D-14, 1.9D-13, -1.3D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.039074 1 Xe px 16 0.951830 1 Xe px - 20 0.704401 1 Xe py 17 -0.645257 1 Xe py - 21 0.460350 1 Xe pz 18 -0.421698 1 Xe pz - 13 0.385479 1 Xe px 14 -0.261321 1 Xe py - 15 -0.170782 1 Xe pz 10 0.165202 1 Xe px - + 20 -1.104968 1 Xe py 17 1.012191 1 Xe py + 21 0.735311 1 Xe pz 18 -0.673572 1 Xe pz + 14 0.409925 1 Xe py 15 -0.272788 1 Xe pz + 11 0.175679 1 Xe py 19 0.161686 1 Xe px + Vector 30 Occ=0.000000D+00 E= 2.784176D-01 - MO Center= -3.5D-14, -3.5D-14, -1.1D-14, r^2= 5.0D+00 + MO Center= 7.0D-14, 8.9D-15, -2.5D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -0.939025 1 Xe py 17 0.860181 1 Xe py - 19 -0.837212 1 Xe px 16 0.766917 1 Xe px - 21 -0.452864 1 Xe pz 18 0.414840 1 Xe pz - 14 0.348363 1 Xe py 13 0.310592 1 Xe px - 15 0.168005 1 Xe pz - + 19 -1.325967 1 Xe px 16 1.214634 1 Xe px + 13 0.491912 1 Xe px 10 0.210815 1 Xe px + 20 -0.167241 1 Xe py 17 0.153198 1 Xe py + Vector 31 Occ=0.000000D+00 E= 2.784176D-01 - MO Center= 2.3D-14, -9.8D-14, 1.9D-13, r^2= 5.0D+00 + MO Center= 1.1D-14, -1.2D-13, -1.8D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.170799 1 Xe pz 18 1.072494 1 Xe pz - 20 0.640180 1 Xe py 17 -0.586428 1 Xe py - 15 0.434347 1 Xe pz 14 -0.237496 1 Xe py - 12 0.186145 1 Xe pz - + 21 -1.116009 1 Xe pz 18 1.022305 1 Xe pz + 20 -0.734068 1 Xe py 17 0.672433 1 Xe py + 15 0.414021 1 Xe pz 14 0.272327 1 Xe py + 12 0.177434 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 3.968985D-01 - MO Center= -5.3D-15, -1.7D-16, 1.1D-15, r^2= 1.9D+00 + MO Center= -6.0D-16, 1.4D-15, 1.9D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.504263 1 Xe dxz 35 -0.991356 1 Xe dxy - 30 0.515144 1 Xe dxz 29 -0.339496 1 Xe dxy - 38 -0.242021 1 Xe dyz 24 -0.183602 1 Xe dxz - + 35 1.480866 1 Xe dxy 38 -1.043142 1 Xe dyz + 29 0.507132 1 Xe dxy 32 -0.357230 1 Xe dyz + 23 -0.180746 1 Xe dxy 36 0.151854 1 Xe dxz + Vector 33 Occ=0.000000D+00 E= 3.968985D-01 - MO Center= -3.8D-16, -4.5D-15, 1.7D-15, r^2= 1.9D+00 + MO Center= -4.1D-15, -3.6D-15, 7.2D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.297777 1 Xe dxy 36 0.984967 1 Xe dxz - 38 0.806092 1 Xe dyz 29 0.444432 1 Xe dxy - 30 0.337308 1 Xe dxz 32 0.276051 1 Xe dyz - 23 -0.158399 1 Xe dxy - + 36 1.208245 1 Xe dxz 38 1.165494 1 Xe dyz + 35 0.697091 1 Xe dxy 30 0.413771 1 Xe dxz + 32 0.399131 1 Xe dyz 29 0.238723 1 Xe dxy + Vector 34 Occ=0.000000D+00 E= 3.968985D-01 - MO Center= 4.2D-15, -7.8D-15, -3.6D-15, r^2= 1.9D+00 + MO Center= 1.2D-14, -8.8D-15, -4.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.611152 1 Xe dyz 35 -0.798221 1 Xe dxy - 32 0.551749 1 Xe dyz 29 -0.273356 1 Xe dxy - 36 -0.266834 1 Xe dxz 26 -0.196648 1 Xe dyz - + 36 1.349538 1 Xe dxz 38 -0.926093 1 Xe dyz + 35 -0.790739 1 Xe dxy 30 0.462158 1 Xe dxz + 32 -0.317146 1 Xe dyz 29 -0.270793 1 Xe dxy + 24 -0.164717 1 Xe dxz + Vector 35 Occ=0.000000D+00 E= 3.968985D-01 - MO Center= 1.4D-15, 6.7D-15, -4.3D-16, r^2= 1.9D+00 + MO Center= 3.7D-17, 5.8D-15, 5.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.049471 1 Xe dyy 34 -0.524592 1 Xe dxx - 39 -0.524879 1 Xe dzz 31 0.359398 1 Xe dyy - 28 -0.179650 1 Xe dxx 33 -0.179748 1 Xe dzz - + 37 1.009796 1 Xe dyy 39 -0.752439 1 Xe dzz + 31 0.345811 1 Xe dyy 33 -0.257677 1 Xe dzz + 34 -0.257357 1 Xe dxx + Vector 36 Occ=0.000000D+00 E= 3.968985D-01 - MO Center= -1.6D-15, -1.2D-18, 1.8D-15, r^2= 1.9D+00 + MO Center= -1.8D-15, 1.2D-15, -5.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.908951 1 Xe dxx 39 -0.908786 1 Xe dzz - 28 0.311276 1 Xe dxx 33 -0.311219 1 Xe dzz - + 34 1.017427 1 Xe dxx 39 -0.731591 1 Xe dzz + 28 0.348424 1 Xe dxx 37 -0.285836 1 Xe dyy + 33 -0.250538 1 Xe dzz + Vector 37 Occ=0.000000D+00 E= 1.259188D+00 - MO Center= 2.1D-15, -2.2D-15, 4.1D-16, r^2= 2.7D+00 + MO Center= 4.9D-16, 8.5D-17, -2.1D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.772492 1 Xe s 34 -2.743072 1 Xe dxx 37 -2.743072 1 Xe dyy 39 -2.743072 1 Xe dzz 28 1.549207 1 Xe dxx 31 1.549207 1 Xe dyy - 33 1.549207 1 Xe dzz 5 -1.417414 1 Xe s + 33 1.549207 1 Xe dzz 5 -1.417413 1 Xe s 4 1.340376 1 Xe s 2 -0.152208 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.58E-4 2.59E-4 2.62E-4 5.24E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.2 1.2 1.2 1.2 1.2 1.2 0.23 0.0 0.0 0.0 +dft:xcrho 40 51 60 7.20E-2 7.35E-2 7.60E-2 7.13E-2 7.26E-2 7.53E-2 1.26E-3 0.0 0.0 0.0 +dft:tabcd 40 50 58 9.80E-2 0.10 0.10 9.86E-2 0.10 0.11 1.84E-3 0.0 0.0 0.0 +dft:ebf 40 51 60 4.50E-2 4.80E-2 5.20E-2 4.85E-2 5.00E-2 5.28E-2 8.80E-4 0.0 0.0 0.0 +dft:excf 40 50 58 6.00E-3 9.75E-3 1.10E-2 9.18E-3 9.87E-3 1.05E-2 1.80E-4 0.0 0.0 0.0 +dft:diag 6 6 6 2.00E-3 2.00E-3 2.00E-3 1.56E-3 1.56E-3 1.56E-3 2.60E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.12E-5 4.36E-5 4.60E-5 9.20E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 9.99E-4 1.75E-3 2.00E-3 8.37E-4 8.38E-4 8.40E-4 1.68E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 2.68E-3 2.69E-3 2.69E-3 5.37E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.2 1.2 1.2 1.2 1.2 1.2 0.23 0.0 0.0 0.0 +dft:dgemm 41 41 41 2.00E-3 2.50E-3 3.00E-3 2.45E-3 2.51E-3 2.53E-3 6.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.50E-3 4.00E-3 3.43E-3 3.45E-3 3.45E-3 3.45E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.83D+02 + with a timing overhead of 1.41D-04s - Task times cpu: 9.1s wall: 9.1s - - + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F T F F 0.000000 1.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4587,19 +6299,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + CAM-LSD Exchange Functional 1.000 local + Range-Separation Parameters --------------------------- Alpha : 0.50 Beta : 0.50 Gamma : 0.30 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -4611,7 +6323,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4626,7 +6338,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4635,25 +6347,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-LSD Exchange (T Yanai, DP Tew, NC Handy, Chem.Phys.Lett. 393, 51 (2004) doi:10.1016/j.cplett.2004.06.011) - - Range-Separation Parameters - --------------------------- - Alpha : 0.50 - Beta : 0.50 - Gamma : 0.30 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -4662,126 +6361,134 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 12.7 + Time prior to 1st pass: 12.7 - Time after variat. SCF: 76.0 - Time prior to 1st pass: 76.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12774765 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7227.1992564000 -7.23D+03 7.63D-03 3.51D+00 77.6 - d= 0,ls=0.0,diis 2 -7227.2020642705 -2.81D-03 8.40D-04 3.15D-04 79.2 - d= 0,ls=0.0,diis 3 -7227.2020722640 -7.99D-06 9.22D-05 3.18D-06 80.7 - d= 0,ls=0.0,diis 4 -7227.2020726181 -3.54D-07 2.21D-05 2.14D-07 82.3 - d= 0,ls=0.0,diis 5 -7227.2020726370 -1.88D-08 2.47D-06 1.33D-09 83.8 + d= 0,ls=0.0,diis 1 -7227.1992563577 -7.23D+03 7.63D-03 3.51D+00 12.9 + d= 0,ls=0.0,diis 2 -7227.2020642282 -2.81D-03 8.40D-04 3.15D-04 13.1 + d= 0,ls=0.0,diis 3 -7227.2020722640 -8.04D-06 9.22D-05 3.18D-06 13.3 + d= 0,ls=0.0,diis 4 -7227.2020726181 -3.54D-07 2.21D-05 2.14D-07 13.5 + d= 0,ls=0.0,diis 5 -7227.2020726370 -1.88D-08 2.96D-06 1.46D-09 13.7 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7227.202072636951 - One electron energy = -9930.192513568745 - Coulomb energy = 2877.752228435093 - Exchange-Corr. energy = -174.761787503298 + Total DFT energy = -7227.202072636962 + One electron energy = -9930.192513369955 + Coulomb energy = 2877.752228230454 + Exchange-Corr. energy = -174.761787497461 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000037474 - Total iterative time = 7.8s - + Total iterative time = 1.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.604141D+00 - MO Center= -1.5D-16, -5.4D-17, -5.3D-16, r^2= 1.9D-01 + MO Center= -2.9D-09, -1.2D-12, 2.9D-09, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.172089 1 Xe pz 12 0.720709 1 Xe pz - 9 -0.211408 1 Xe pz 14 -0.196321 1 Xe py - + 14 1.188645 1 Xe py 11 0.730889 1 Xe py + 8 -0.214394 1 Xe py + Vector 18 Occ=2.000000D+00 E=-5.604141D+00 - MO Center= -2.7D-16, 2.4D-16, 6.7D-17, r^2= 1.9D-01 + MO Center= 1.6D-08, 1.2D-12, -1.6D-08, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.187356 1 Xe px 10 0.730097 1 Xe px - 7 -0.214162 1 Xe px - + 13 0.840504 1 Xe px 15 -0.840513 1 Xe pz + 10 0.516820 1 Xe px 12 -0.516826 1 Xe pz + 7 -0.151601 1 Xe px 9 0.151602 1 Xe pz + Vector 19 Occ=2.000000D+00 E=-2.593554D+00 - MO Center= -5.9D-18, -6.1D-18, -4.0D-17, r^2= 2.5D-01 + MO Center= 2.0D-12, -3.6D-14, -2.0D-12, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.824735 1 Xe dxz 24 -0.729492 1 Xe dxz - 29 0.387520 1 Xe dxy 23 -0.154923 1 Xe dxy - + 30 0.965728 1 Xe dxz 31 -0.917404 1 Xe dyy + 28 0.458708 1 Xe dxx 33 0.458696 1 Xe dzz + 24 -0.386078 1 Xe dxz 25 0.366759 1 Xe dyy + 22 -0.183382 1 Xe dxx 27 -0.183377 1 Xe dzz + Vector 20 Occ=2.000000D+00 E=-2.593554D+00 - MO Center= -2.0D-16, -4.9D-16, 9.3D-17, r^2= 2.5D-01 + MO Center= 3.0D-13, 5.4D-14, 2.7D-13, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.811699 1 Xe dxy 23 -0.724280 1 Xe dxy - 30 -0.378510 1 Xe dxz 32 -0.226255 1 Xe dyz - 24 0.151320 1 Xe dxz - + 29 1.314946 1 Xe dxy 32 1.314701 1 Xe dyz + 23 -0.525689 1 Xe dxy 26 -0.525591 1 Xe dyz + Vector 21 Occ=2.000000D+00 E=-2.593554D+00 - MO Center= 9.2D-18, 2.3D-16, 2.0D-16, r^2= 2.5D-01 + MO Center= 3.0D-09, -2.3D-14, -3.0D-09, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.850830 1 Xe dyz 26 -0.739924 1 Xe dyz - 29 0.213019 1 Xe dxy - + 28 0.933044 1 Xe dxx 33 -0.933036 1 Xe dzz + 22 -0.373012 1 Xe dxx 27 0.373009 1 Xe dzz + Vector 22 Occ=2.000000D+00 E=-2.593554D+00 - MO Center= 2.3D-16, -3.6D-16, 3.5D-18, r^2= 2.5D-01 + MO Center= 3.0D-09, 3.1D-14, -3.0D-09, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.967242 1 Xe dxx 31 -0.892523 1 Xe dyy - 22 -0.386684 1 Xe dxx 25 0.356813 1 Xe dyy - + 29 1.319395 1 Xe dxy 32 -1.319641 1 Xe dyz + 23 -0.527467 1 Xe dxy 26 0.527566 1 Xe dyz + Vector 23 Occ=2.000000D+00 E=-2.593554D+00 - MO Center= -2.7D-16, -2.8D-16, 2.9D-16, r^2= 2.5D-01 + MO Center= 4.0D-09, -2.7D-14, -4.0D-09, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.074574 1 Xe dzz 31 -0.602610 1 Xe dyy - 28 -0.471963 1 Xe dxx 27 -0.429593 1 Xe dzz - 25 0.240911 1 Xe dyy 22 0.188681 1 Xe dxx - - Vector 24 Occ=2.000000D+00 E=-8.731016D-01 - MO Center= -1.2D-16, -2.1D-16, 1.6D-16, r^2= 1.2D+00 + 30 1.594664 1 Xe dxz 24 -0.637514 1 Xe dxz + 31 0.559554 1 Xe dyy 28 -0.279754 1 Xe dxx + 33 -0.279800 1 Xe dzz 25 -0.223698 1 Xe dyy + + Vector 24 Occ=2.000000D+00 E=-8.731017D-01 + MO Center= -2.0D-09, 2.5D-15, 2.0D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.676399 1 Xe s 4 0.561013 1 Xe s 6 -0.518099 1 Xe s 3 -0.278298 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-4.291523D-01 - MO Center= -3.0D-15, 9.8D-17, 1.5D-16, r^2= 1.8D+00 + + Vector 25 Occ=2.000000D+00 E=-4.291524D-01 + MO Center= -1.1D-08, -2.8D-14, 1.1D-08, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.930836 1 Xe py 14 0.556188 1 Xe py - 11 0.251087 1 Xe py 20 0.245859 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-4.291523D-01 - MO Center= 1.3D-15, -7.6D-16, 8.4D-16, r^2= 1.8D+00 + 16 0.660100 1 Xe px 18 -0.660049 1 Xe pz + 13 0.394420 1 Xe px 15 -0.394389 1 Xe pz + 10 0.178058 1 Xe px 12 -0.178044 1 Xe pz + 19 0.174351 1 Xe px 21 -0.174337 1 Xe pz + + Vector 26 Occ=2.000000D+00 E=-4.291524D-01 + MO Center= -2.5D-10, 3.2D-14, 2.5D-10, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.781287 1 Xe pz 16 0.506170 1 Xe px - 15 0.466830 1 Xe pz 13 0.302444 1 Xe px - 12 0.210747 1 Xe pz 21 0.206359 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-4.291523D-01 - MO Center= 2.4D-16, -3.4D-16, 4.9D-16, r^2= 1.8D+00 + 17 0.933486 1 Xe py 14 0.557772 1 Xe py + 11 0.251802 1 Xe py 20 0.246559 1 Xe py + + Vector 27 Occ=2.000000D+00 E=-4.291524D-01 + MO Center= -2.5D-10, 2.2D-15, 2.5D-10, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.782852 1 Xe px 18 -0.508309 1 Xe pz - 13 0.467766 1 Xe px 15 -0.303722 1 Xe pz - 10 0.211169 1 Xe px 19 0.206773 1 Xe px - + 16 0.660049 1 Xe px 18 0.660100 1 Xe pz + 13 0.394389 1 Xe px 15 0.394420 1 Xe pz + 10 0.178044 1 Xe px 12 0.178058 1 Xe pz + 19 0.174337 1 Xe px 21 0.174351 1 Xe pz + Vector 28 Occ=0.000000D+00 E= 2.823288D-01 - MO Center= -8.5D-14, -1.3D-14, 4.3D-14, r^2= 4.2D+00 + MO Center= 9.1D-06, 3.9D-13, -9.1D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.106254 1 Xe s 5 1.715541 1 Xe s @@ -4789,79 +6496,73 @@ set dft:direct F 39 -1.308428 1 Xe dzz 4 0.782879 1 Xe s 28 0.705125 1 Xe dxx 31 0.705125 1 Xe dyy 33 0.705125 1 Xe dzz 3 -0.391710 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 3.202309D-01 - MO Center= -4.8D-15, 4.0D-15, -2.9D-15, r^2= 5.0D+00 + MO Center= -9.1D-06, -2.9D-12, 9.1D-06, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.148216 1 Xe py 17 1.050171 1 Xe py - 21 0.543130 1 Xe pz 18 -0.496753 1 Xe pz - 14 0.424848 1 Xe py 19 0.418902 1 Xe px - 16 -0.383133 1 Xe px 15 -0.200962 1 Xe pz - 11 0.181786 1 Xe py 13 -0.154997 1 Xe px - + 19 -0.945780 1 Xe px 21 0.945711 1 Xe pz + 16 0.865021 1 Xe px 18 -0.864958 1 Xe pz + 13 0.349945 1 Xe px 15 -0.349920 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 3.202309D-01 - MO Center= 3.5D-14, 1.7D-14, 2.4D-14, r^2= 5.0D+00 + MO Center= -1.5D-08, 2.5D-12, 1.5D-08, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.002280 1 Xe px 16 0.916697 1 Xe px - 20 -0.650121 1 Xe py 21 -0.601370 1 Xe pz - 17 0.594608 1 Xe py 18 0.550020 1 Xe pz - 13 0.370851 1 Xe px 14 0.240550 1 Xe py - 15 0.222511 1 Xe pz 10 0.158681 1 Xe px - + 20 -1.337486 1 Xe py 17 1.223280 1 Xe py + 14 0.494880 1 Xe py 11 0.211751 1 Xe py + Vector 31 Occ=0.000000D+00 E= 3.202309D-01 - MO Center= 4.5D-14, 3.0D-15, -6.8D-14, r^2= 5.0D+00 + MO Center= -1.5D-08, -4.1D-15, 1.5D-08, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.064064 1 Xe pz 18 0.973205 1 Xe pz - 19 0.780272 1 Xe px 16 -0.713645 1 Xe px - 15 0.393712 1 Xe pz 13 -0.288706 1 Xe px - 20 -0.218659 1 Xe py 17 0.199988 1 Xe py - 12 0.168463 1 Xe pz - + 19 -0.945711 1 Xe px 21 -0.945780 1 Xe pz + 16 0.864958 1 Xe px 18 0.865021 1 Xe pz + 13 0.349920 1 Xe px 15 0.349945 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 4.525937D-01 - MO Center= 3.3D-15, -1.8D-15, -4.3D-15, r^2= 1.9D+00 + MO Center= 2.6D-13, -8.4D-14, 2.6D-13, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.680650 1 Xe dxz 30 0.575005 1 Xe dxz - 38 -0.566181 1 Xe dyz 35 0.398820 1 Xe dxy - 24 -0.204582 1 Xe dxz 32 -0.193709 1 Xe dyz - + 35 1.285360 1 Xe dxy 38 1.285322 1 Xe dyz + 29 0.439763 1 Xe dxy 32 0.439750 1 Xe dyz + 23 -0.156464 1 Xe dxy 26 -0.156459 1 Xe dyz + Vector 33 Occ=0.000000D+00 E= 4.525937D-01 - MO Center= 2.9D-15, -2.0D-14, -2.1D-15, r^2= 1.9D+00 + MO Center= 9.3D-12, 1.3D-12, -3.3D-11, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.504564 1 Xe dxy 38 -0.803916 1 Xe dyz - 36 -0.627860 1 Xe dxz 29 0.514760 1 Xe dxy - 32 -0.275046 1 Xe dyz 30 -0.214811 1 Xe dxz - 23 -0.183147 1 Xe dxy - + 36 0.959173 1 Xe dxz 37 -0.891476 1 Xe dyy + 34 0.445014 1 Xe dxx 39 0.446461 1 Xe dzz + 30 0.328164 1 Xe dxz 31 -0.305003 1 Xe dyy + 28 0.152254 1 Xe dxx 33 0.152749 1 Xe dzz + Vector 34 Occ=0.000000D+00 E= 4.525937D-01 - MO Center= 9.0D-15, 1.2D-14, 7.9D-15, r^2= 1.9D+00 + MO Center= 1.5D-08, 9.4D-14, -1.5D-08, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.528835 1 Xe dyz 35 0.938840 1 Xe dxy - 32 0.523064 1 Xe dyz 29 0.321208 1 Xe dxy - 36 0.292251 1 Xe dxz 26 -0.186102 1 Xe dyz - + 34 0.909252 1 Xe dxx 39 -0.908493 1 Xe dzz + 28 0.311085 1 Xe dxx 33 -0.310825 1 Xe dzz + Vector 35 Occ=0.000000D+00 E= 4.525937D-01 - MO Center= -1.7D-15, -3.8D-16, 2.0D-16, r^2= 1.9D+00 + MO Center= 1.5D-08, -1.2D-12, -1.5D-08, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.964542 1 Xe dyy 34 -0.840443 1 Xe dxx - 31 0.330001 1 Xe dyy 28 -0.287543 1 Xe dxx - + 35 1.285322 1 Xe dxy 38 -1.285359 1 Xe dyz + 29 0.439750 1 Xe dxy 32 -0.439763 1 Xe dyz + 23 -0.156459 1 Xe dxy 26 0.156464 1 Xe dyz + Vector 36 Occ=0.000000D+00 E= 4.525937D-01 - MO Center= 3.0D-16, 9.0D-16, -1.8D-15, r^2= 1.9D+00 + MO Center= 2.0D-08, -1.1D-13, -2.0D-08, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.042112 1 Xe dzz 34 -0.628532 1 Xe dxx - 37 -0.413580 1 Xe dyy 33 0.356540 1 Xe dzz - 28 -0.215041 1 Xe dxx - + 36 1.544082 1 Xe dxz 37 0.553779 1 Xe dyy + 30 0.528281 1 Xe dxz 34 -0.276807 1 Xe dxx + 39 -0.276972 1 Xe dzz 31 0.189466 1 Xe dyy + 24 -0.187958 1 Xe dxz + Vector 37 Occ=0.000000D+00 E= 1.335586D+00 - MO Center= -2.7D-16, 1.4D-16, 2.8D-17, r^2= 2.7D+00 + MO Center= -5.0D-08, 1.1D-14, 5.0D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.731074 1 Xe s 34 -2.743366 1 Xe dxx @@ -4869,22 +6570,125 @@ set dft:direct F 28 1.603546 1 Xe dxx 31 1.603546 1 Xe dyy 33 1.603546 1 Xe dzz 5 -1.491410 1 Xe s 4 1.444553 1 Xe s 2 -0.150145 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.66E-4 2.67E-4 2.69E-4 5.38E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.0 1.0 1.0 1.0 1.0 1.0 0.20 0.0 0.0 0.0 +dft:xcrho 40 52 65 2.40E-2 2.57E-2 2.80E-2 2.57E-2 2.66E-2 2.77E-2 4.26E-4 0.0 0.0 0.0 +dft:tabcd 40 52 65 1.80E-2 2.10E-2 2.30E-2 1.94E-2 2.02E-2 2.17E-2 3.34E-4 0.0 0.0 0.0 +dft:ebf 40 52 65 1.50E-2 1.67E-2 1.80E-2 1.51E-2 1.55E-2 1.62E-2 2.49E-4 0.0 0.0 0.0 +dft:excf 40 52 65 6.00E-3 6.75E-3 8.00E-3 5.59E-3 5.86E-3 6.16E-3 9.47E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 1.58E-3 1.58E-3 1.58E-3 2.64E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.17E-5 4.42E-5 4.77E-5 9.54E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 8.29E-4 8.32E-4 8.34E-4 1.67E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 2.68E-3 2.68E-3 2.69E-3 5.37E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.0 1.0 1.0 1.0 1.0 1.0 0.20 0.0 0.0 0.0 +dft:dgemm 41 41 41 3.00E-3 3.75E-3 4.00E-3 2.47E-3 2.51E-3 2.53E-3 6.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 3.33E-3 3.35E-3 3.36E-3 3.36E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 +dft:total 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.89D+02 + with a timing overhead of 8.67D-05s - Task times cpu: 8.5s wall: 8.5s - - + Task times cpu: 1.2s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F T F 0.000000 1.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4902,12 +6706,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Filatov Thiel 1997 Method X Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -4919,7 +6723,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4934,7 +6738,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4943,17 +6747,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 FT97 B Exchange (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -4962,134 +6761,133 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 13.9 + Time prior to 1st pass: 13.9 - Time after variat. SCF: 85.7 - Time prior to 1st pass: 85.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7231.2863524033 -7.23D+03 1.33D-02 2.17D+00 87.7 - d= 0,ls=0.0,diis 2 -7231.2915889141 -5.24D-03 1.09D-03 1.07D-03 89.7 - d= 0,ls=0.0,diis 3 -7231.2915956681 -6.75D-06 3.46D-04 2.11D-05 91.7 - d= 0,ls=0.0,diis 4 -7231.2915970673 -1.40D-06 1.31D-04 4.93D-06 93.7 - d= 0,ls=0.0,diis 5 -7231.2915978447 -7.77D-07 8.88D-06 1.97D-08 95.7 + d= 0,ls=0.0,diis 1 -7231.2863449865 -7.23D+03 1.33D-02 2.17D+00 14.1 + d= 0,ls=0.0,diis 2 -7231.2915810096 -5.24D-03 1.09D-03 1.07D-03 14.2 + d= 0,ls=0.0,diis 3 -7231.2915956570 -1.46D-05 3.47D-04 2.10D-05 14.3 + d= 0,ls=0.0,diis 4 -7231.2915970589 -1.40D-06 1.31D-04 4.98D-06 14.5 + d= 0,ls=0.0,diis 5 -7231.2915978441 -7.85D-07 8.64D-06 1.85D-08 14.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7231.291597844718 - One electron energy = -9930.146409065708 - Coulomb energy = 2877.703957155255 - Exchange-Corr. energy = -178.849145934265 + Total DFT energy = -7231.291597844051 + One electron energy = -9930.146314974496 + Coulomb energy = 2877.703860455515 + Exchange-Corr. energy = -178.849143325070 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000039954 - Total iterative time = 10.0s - + Total iterative time = 0.7s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.038348D+00 - MO Center= 2.1D-16, 7.9D-18, 8.8D-17, r^2= 1.9D-01 + MO Center= 1.3D-15, -2.9D-16, 5.9D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.083169 1 Xe px 10 0.667236 1 Xe px - 14 -0.389940 1 Xe py 15 -0.295190 1 Xe pz - 11 -0.240205 1 Xe py 7 -0.195776 1 Xe px - 12 -0.181839 1 Xe pz - + 13 0.889085 1 Xe px 15 -0.781376 1 Xe pz + 10 0.547680 1 Xe px 12 -0.481331 1 Xe pz + 7 -0.160696 1 Xe px + Vector 18 Occ=2.000000D+00 E=-5.038348D+00 - MO Center= -3.2D-16, -7.2D-18, 1.0D-16, r^2= 1.9D-01 + MO Center= 5.9D-17, -4.5D-16, 3.8D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.149153 1 Xe pz 12 0.707883 1 Xe pz - 13 0.253128 1 Xe px 9 -0.207702 1 Xe pz - 14 -0.166791 1 Xe py 10 0.155928 1 Xe px - + 14 1.178419 1 Xe py 11 0.725911 1 Xe py + 8 -0.212991 1 Xe py 13 -0.153594 1 Xe px + Vector 19 Occ=2.000000D+00 E=-2.244692D+00 - MO Center= 2.0D-16, -1.5D-16, 2.6D-18, r^2= 2.5D-01 + MO Center= 3.5D-17, -7.9D-16, -2.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 -0.949058 1 Xe dyy 28 0.913731 1 Xe dxx - 25 0.380823 1 Xe dyy 22 -0.366647 1 Xe dxx - + 33 0.991908 1 Xe dzz 31 -0.858513 1 Xe dyy + 27 -0.398017 1 Xe dzz 25 0.344490 1 Xe dyy + Vector 20 Occ=2.000000D+00 E=-2.244692D+00 - MO Center= -1.8D-17, 1.3D-17, 9.9D-17, r^2= 2.5D-01 + MO Center= -1.0D-15, 2.8D-16, -5.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.819534 1 Xe dxz 24 -0.730114 1 Xe dxz - 29 0.326963 1 Xe dxy 32 -0.247641 1 Xe dyz - + 28 1.061759 1 Xe dxx 31 -0.647914 1 Xe dyy + 22 -0.426046 1 Xe dxx 33 -0.413846 1 Xe dzz + 25 0.259984 1 Xe dyy 29 0.179562 1 Xe dxy + 27 0.166061 1 Xe dzz + Vector 21 Occ=2.000000D+00 E=-2.244692D+00 - MO Center= -1.5D-17, 1.1D-16, 1.6D-16, r^2= 2.5D-01 + MO Center= -1.1D-16, 2.5D-16, -1.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.789445 1 Xe dyz 26 -0.718040 1 Xe dyz - 29 -0.412691 1 Xe dxy 30 0.319483 1 Xe dxz - 23 0.165598 1 Xe dxy - + 29 1.850938 1 Xe dxy 23 -0.742715 1 Xe dxy + Vector 22 Occ=2.000000D+00 E=-2.244692D+00 - MO Center= -4.1D-16, 9.3D-17, -1.0D-16, r^2= 2.5D-01 + MO Center= -4.4D-18, 2.2D-18, -2.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.786125 1 Xe dxy 23 -0.716707 1 Xe dxy - 32 0.453829 1 Xe dyz 30 -0.258589 1 Xe dxz - 26 -0.182105 1 Xe dyz - + 30 1.853369 1 Xe dxz 24 -0.743690 1 Xe dxz + Vector 23 Occ=2.000000D+00 E=-2.244692D+00 - MO Center= -6.3D-17, 7.6D-17, -4.6D-17, r^2= 2.5D-01 + MO Center= 5.8D-18, -3.0D-17, -3.3D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.073533 1 Xe dzz 28 -0.568975 1 Xe dxx - 31 -0.504558 1 Xe dyy 27 -0.430770 1 Xe dzz - 22 0.228309 1 Xe dxx 25 0.202461 1 Xe dyy - - Vector 24 Occ=2.000000D+00 E=-6.228172D-01 - MO Center= -1.4D-15, 5.3D-16, -7.1D-16, r^2= 1.2D+00 + 32 1.857863 1 Xe dyz 26 -0.745493 1 Xe dyz + + Vector 24 Occ=2.000000D+00 E=-6.228171D-01 + MO Center= 5.5D-16, 4.1D-16, 5.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.692259 1 Xe s 4 0.622402 1 Xe s 6 -0.443200 1 Xe s 3 -0.285826 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-2.645156D-01 - MO Center= 3.6D-15, 7.7D-15, 3.9D-15, r^2= 1.8D+00 + + Vector 25 Occ=2.000000D+00 E=-2.645155D-01 + MO Center= 3.0D-15, -6.9D-15, -4.3D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.774489 1 Xe pz 15 0.463931 1 Xe pz - 17 0.363204 1 Xe py 16 -0.354832 1 Xe px - 14 0.217565 1 Xe py 13 -0.212550 1 Xe px - 21 0.212931 1 Xe pz 12 0.209995 1 Xe pz - - Vector 26 Occ=2.000000D+00 E=-2.645156D-01 - MO Center= -3.9D-16, -6.5D-15, 4.1D-15, r^2= 1.8D+00 + 17 0.708921 1 Xe py 18 0.497305 1 Xe pz + 14 0.424655 1 Xe py 16 -0.328290 1 Xe px + 15 0.297893 1 Xe pz 13 -0.196651 1 Xe px + 20 0.194904 1 Xe py 11 0.192217 1 Xe py + + Vector 26 Occ=2.000000D+00 E=-2.645155D-01 + MO Center= -2.7D-15, -3.9D-15, 6.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.599019 1 Xe py 18 -0.506452 1 Xe pz - 16 -0.492279 1 Xe px 14 0.358821 1 Xe py - 15 -0.303373 1 Xe pz 13 -0.294882 1 Xe px - 20 0.164689 1 Xe py 11 0.162418 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-2.645156D-01 - MO Center= 4.5D-15, 6.1D-15, 1.4D-14, r^2= 1.8D+00 + 18 0.707174 1 Xe pz 17 -0.573878 1 Xe py + 15 0.423608 1 Xe pz 14 -0.343762 1 Xe py + 21 0.194424 1 Xe pz 12 0.191743 1 Xe pz + 16 -0.168003 1 Xe px 20 -0.157777 1 Xe py + 11 -0.155601 1 Xe py + + Vector 27 Occ=2.000000D+00 E=-2.645155D-01 + MO Center= 1.5D-14, 6.1D-15, 5.8D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.699580 1 Xe px 17 0.605735 1 Xe py - 13 0.419059 1 Xe px 14 0.362845 1 Xe py - 19 0.192336 1 Xe px 10 0.189684 1 Xe px - 20 0.166535 1 Xe py 11 0.164239 1 Xe py - + 16 0.849504 1 Xe px 13 0.508866 1 Xe px + 18 0.332038 1 Xe pz 19 0.233555 1 Xe px + 10 0.230334 1 Xe px 15 0.198896 1 Xe pz + 17 0.160468 1 Xe py + Vector 28 Occ=0.000000D+00 E= 1.800650D-01 - MO Center= 1.8D-13, 1.8D-12, 8.6D-14, r^2= 4.2D+00 + MO Center= 1.4D-13, -1.3D-13, 7.0D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.940586 1 Xe s 5 1.742813 1 Xe s @@ -5097,105 +6895,212 @@ set dft:direct F 39 -1.226126 1 Xe dzz 4 0.741909 1 Xe s 28 0.663301 1 Xe dxx 31 0.663301 1 Xe dyy 33 0.663301 1 Xe dzz 3 -0.389282 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.141941D-01 - MO Center= -2.8D-13, -1.8D-12, -2.8D-13, r^2= 5.0D+00 + MO Center= -1.2D-14, -3.4D-14, -4.7D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.314191 1 Xe py 17 1.208838 1 Xe py - 14 0.490447 1 Xe py 11 0.210493 1 Xe py - 19 -0.185631 1 Xe px 16 0.170750 1 Xe px - 21 -0.152562 1 Xe pz - + 21 -1.039373 1 Xe pz 18 0.956052 1 Xe pz + 20 -0.614985 1 Xe py 19 -0.571251 1 Xe px + 17 0.565685 1 Xe py 16 0.525456 1 Xe px + 15 0.387887 1 Xe pz 14 0.229508 1 Xe py + 13 0.213187 1 Xe px 12 0.166475 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 2.141941D-01 - MO Center= -3.0D-14, 1.2D-14, 8.2D-14, r^2= 5.0D+00 + MO Center= -4.0D-14, -6.6D-15, 3.1D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.263819 1 Xe pz 18 1.162504 1 Xe pz - 15 0.471649 1 Xe pz 19 0.424339 1 Xe px - 16 -0.390322 1 Xe px 12 0.202425 1 Xe pz - 13 -0.158360 1 Xe px - + 19 -1.085808 1 Xe px 16 0.998764 1 Xe px + 21 0.739851 1 Xe pz 18 -0.680540 1 Xe pz + 13 0.405216 1 Xe px 15 -0.276107 1 Xe pz + 20 -0.241815 1 Xe py 17 0.222430 1 Xe py + 10 0.173913 1 Xe px + Vector 31 Occ=0.000000D+00 E= 2.141941D-01 - MO Center= 1.0D-13, 2.2D-14, 2.4D-14, r^2= 5.0D+00 + MO Center= -7.3D-14, 1.7D-13, -5.5D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.253120 1 Xe px 16 1.152663 1 Xe px - 13 0.467656 1 Xe px 21 -0.405362 1 Xe pz - 18 0.372866 1 Xe pz 20 0.224063 1 Xe py - 17 -0.206101 1 Xe py 10 0.200711 1 Xe px - 15 0.151278 1 Xe pz - - Vector 32 Occ=0.000000D+00 E= 3.068810D-01 - MO Center= 2.5D-14, -4.0D-14, 5.6D-14, r^2= 1.9D+00 + 20 -1.161099 1 Xe py 17 1.068019 1 Xe py + 19 0.528702 1 Xe px 16 -0.486319 1 Xe px + 14 0.433314 1 Xe py 21 0.396429 1 Xe pz + 18 -0.364649 1 Xe pz 13 -0.197308 1 Xe px + 11 0.185972 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.068811D-01 + MO Center= -3.4D-17, 3.6D-15, -2.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.645798 1 Xe dyz 35 0.717096 1 Xe dxy - 32 0.563672 1 Xe dyz 29 0.245599 1 Xe dxy - 36 0.208614 1 Xe dxz 26 -0.201232 1 Xe dyz - - Vector 33 Occ=0.000000D+00 E= 3.068810D-01 - MO Center= -8.2D-15, -6.8D-15, 5.3D-15, r^2= 1.9D+00 + 39 0.984498 1 Xe dzz 37 -0.573415 1 Xe dyy + 38 -0.427978 1 Xe dyz 34 -0.411083 1 Xe dxx + 33 0.337182 1 Xe dzz 36 -0.334730 1 Xe dxz + 35 0.273664 1 Xe dxy 31 -0.196390 1 Xe dyy + + Vector 33 Occ=0.000000D+00 E= 3.068811D-01 + MO Center= -3.4D-15, 5.5D-15, -6.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.042285 1 Xe dxx 39 -0.541538 1 Xe dzz - 37 -0.500747 1 Xe dyy 28 0.356974 1 Xe dxx - 38 0.192002 1 Xe dyz 33 -0.185472 1 Xe dzz - 31 -0.171502 1 Xe dyy - - Vector 34 Occ=0.000000D+00 E= 3.068810D-01 - MO Center= 5.7D-15, -2.3D-15, 6.2D-15, r^2= 1.9D+00 + 35 0.955831 1 Xe dxy 37 0.784053 1 Xe dyy + 34 -0.755156 1 Xe dxx 29 0.327364 1 Xe dxy + 31 0.268531 1 Xe dyy 28 -0.258634 1 Xe dxx + + Vector 34 Occ=0.000000D+00 E= 3.068811D-01 + MO Center= -4.1D-15, -6.5D-15, 3.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.246397 1 Xe dxz 35 -1.119943 1 Xe dxy - 30 0.426880 1 Xe dxz 29 -0.383571 1 Xe dxy - 38 0.354696 1 Xe dyz 39 0.328605 1 Xe dzz - 37 -0.272272 1 Xe dyy 24 -0.152397 1 Xe dxz - - Vector 35 Occ=0.000000D+00 E= 3.068810D-01 - MO Center= -1.5D-16, -1.6D-15, -2.2D-15, r^2= 1.9D+00 + 35 1.303102 1 Xe dxy 36 -0.759426 1 Xe dxz + 34 0.513453 1 Xe dxx 38 0.467011 1 Xe dyz + 29 0.446301 1 Xe dxy 37 -0.328063 1 Xe dyy + 30 -0.260097 1 Xe dxz 39 -0.185390 1 Xe dzz + 28 0.175853 1 Xe dxx 23 -0.159330 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 3.068811D-01 + MO Center= -2.4D-14, 1.2D-14, 5.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.027483 1 Xe dxy 37 -0.719686 1 Xe dyy - 39 0.671867 1 Xe dzz 38 -0.406140 1 Xe dyz - 36 0.374445 1 Xe dxz 29 0.351904 1 Xe dxy - 31 -0.246486 1 Xe dyy 33 0.230109 1 Xe dzz - - Vector 36 Occ=0.000000D+00 E= 3.068810D-01 - MO Center= 1.9D-15, 8.1D-17, -1.1D-15, r^2= 1.9D+00 + 38 1.451848 1 Xe dyz 36 -0.737733 1 Xe dxz + 35 -0.592651 1 Xe dxy 32 0.497246 1 Xe dyz + 34 -0.311583 1 Xe dxx 30 -0.252667 1 Xe dxz + 39 0.204686 1 Xe dzz 29 -0.202978 1 Xe dxy + 26 -0.177518 1 Xe dyz + + Vector 36 Occ=0.000000D+00 E= 3.068811D-01 + MO Center= -5.0D-15, -3.6D-15, -8.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.249789 1 Xe dxz 35 0.691620 1 Xe dxy - 38 -0.517578 1 Xe dyz 37 0.499245 1 Xe dyy - 39 -0.498734 1 Xe dzz 30 0.428042 1 Xe dxz - 29 0.236874 1 Xe dxy 32 -0.177266 1 Xe dyz - 31 0.170987 1 Xe dyy 33 -0.170812 1 Xe dzz - + 36 1.435571 1 Xe dxz 38 0.886808 1 Xe dyz + 35 0.516088 1 Xe dxy 30 0.491671 1 Xe dxz + 32 0.303724 1 Xe dyz 39 0.234628 1 Xe dzz + 37 -0.196955 1 Xe dyy 29 0.176756 1 Xe dxy + 24 -0.175527 1 Xe dxz + Vector 37 Occ=0.000000D+00 E= 1.156171D+00 - MO Center= -9.8D-16, -6.4D-15, 2.8D-16, r^2= 2.8D+00 + MO Center= -8.1D-16, 4.9D-16, 1.8D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.830568 1 Xe s 34 -2.748193 1 Xe dxx - 37 -2.748193 1 Xe dyy 39 -2.748193 1 Xe dzz + 6 5.830568 1 Xe s 34 -2.748192 1 Xe dxx + 37 -2.748192 1 Xe dyy 39 -2.748192 1 Xe dzz 28 1.507359 1 Xe dxx 31 1.507359 1 Xe dyy 33 1.507359 1 Xe dzz 5 -1.349925 1 Xe s 4 1.256209 1 Xe s 2 -0.153981 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.61E-4 2.61E-4 2.61E-4 5.22E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.68 0.68 0.69 0.69 0.69 0.69 0.14 0.0 0.0 0.0 +dft:xcrho 40 51 65 6.80E-2 7.07E-2 7.40E-2 6.73E-2 6.92E-2 7.11E-2 1.09E-3 0.0 0.0 0.0 +dft:tabcd 40 51 65 9.40E-2 0.10 0.11 9.62E-2 0.10 0.11 1.76E-3 0.0 0.0 0.0 +dft:ebf 40 51 65 4.70E-2 4.95E-2 5.30E-2 4.87E-2 5.01E-2 5.26E-2 8.10E-4 0.0 0.0 0.0 +dft:excf 40 51 65 3.00E-2 3.40E-2 3.80E-2 3.44E-2 3.75E-2 4.21E-2 6.48E-4 0.0 0.0 0.0 +dft:diag 6 6 6 2.00E-3 2.00E-3 2.00E-3 1.53E-3 1.53E-3 1.53E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.20E-5 4.41E-5 4.67E-5 9.35E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 8.32E-4 8.33E-4 8.35E-4 1.67E-4 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.50E-3 2.00E-3 2.68E-3 2.69E-3 2.69E-3 5.37E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.68 0.69 0.69 0.69 0.69 0.69 0.14 0.0 0.0 0.0 +dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 2.46E-3 2.50E-3 2.52E-3 6.14E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.50E-3 3.00E-3 3.40E-3 3.42E-3 3.43E-3 3.43E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.85 0.86 0.87 0.87 0.87 0.87 0.87 0.0 0.0 0.0 +dft:total 1 1 1 0.88 0.89 0.90 0.90 0.90 0.90 0.90 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.85D+02 + with a timing overhead of 8.55D-05s - Task times cpu: 11.9s wall: 11.9s - - + Task times cpu: 0.9s wall: 0.9s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F T T F 0.000000 1.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5213,12 +7118,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Gill 1996 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -5230,7 +7134,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5245,7 +7149,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5254,17 +7158,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 GILL Exchange (PMW Gill, Mol.Phys. 89, 433 (1996) doi:10.1080/002689796173813) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -5273,129 +7172,138 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 14.8 + Time prior to 1st pass: 14.8 - Time after variat. SCF: 97.5 - Time prior to 1st pass: 97.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7231.8734853092 -7.23D+03 1.45D-02 4.13D+00 99.5 - d= 0,ls=0.0,diis 2 -7231.8801803795 -6.70D-03 1.99D-03 1.44D-03 101.5 - d= 0,ls=0.0,diis 3 -7231.8802125693 -3.22D-05 1.03D-03 2.23D-04 103.5 - d= 0,ls=0.0,diis 4 -7231.8802492215 -3.67D-05 1.82D-04 1.27D-05 105.5 - d= 0,ls=0.0,diis 5 -7231.8802509468 -1.73D-06 7.47D-06 1.25D-08 107.4 - d= 0,ls=0.0,diis 6 -7231.8802509497 -2.89D-09 1.64D-08 1.37D-13 109.4 + d= 0,ls=0.0,diis 1 -7231.8734217320 -7.23D+03 1.45D-02 4.13D+00 14.9 + d= 0,ls=0.0,diis 2 -7231.8801143813 -6.69D-03 2.01D-03 1.44D-03 15.1 + d= 0,ls=0.0,diis 3 -7231.8802131825 -9.88D-05 1.02D-03 2.22D-04 15.2 + d= 0,ls=0.0,diis 4 -7231.8802492207 -3.60D-05 1.83D-04 1.25D-05 15.3 + d= 0,ls=0.0,diis 5 -7231.8802509469 -1.73D-06 6.23D-06 7.95D-09 15.5 + d= 0,ls=0.0,diis 6 -7231.8802509488 -1.90D-09 1.63D-07 7.41D-12 15.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7231.880250949722 - One electron energy = -9930.652348659776 - Coulomb energy = 2878.217326584369 - Exchange-Corr. energy = -179.445228874315 + Total DFT energy = -7231.880250948781 + One electron energy = -9930.652297208182 + Coulomb energy = 2878.217273692336 + Exchange-Corr. energy = -179.445227432935 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000038192 - Total iterative time = 11.9s - + Total iterative time = 0.8s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.042034D+00 - MO Center= 1.5D-17, -1.8D-16, 2.8D-16, r^2= 1.9D-01 + MO Center= -7.6D-16, 1.3D-16, -6.9D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.067106 1 Xe pz 12 0.657420 1 Xe pz - 14 -0.438313 1 Xe py 13 -0.285137 1 Xe px - 11 -0.270035 1 Xe py 9 -0.192898 1 Xe pz - 10 -0.175667 1 Xe px - + 13 0.952531 1 Xe px 15 -0.623029 1 Xe pz + 10 0.586833 1 Xe px 12 -0.383834 1 Xe pz + 14 -0.341548 1 Xe py 11 -0.210420 1 Xe py + 7 -0.172187 1 Xe px + Vector 18 Occ=2.000000D+00 E=-5.042034D+00 - MO Center= -2.0D-16, -4.0D-17, 3.4D-17, r^2= 1.9D-01 + MO Center= 1.2D-16, 5.1D-18, -4.5D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.101027 1 Xe py 11 0.678318 1 Xe py - 15 0.397647 1 Xe pz 12 0.244982 1 Xe pz - 13 -0.204332 1 Xe px 8 -0.199030 1 Xe py - + 15 0.949996 1 Xe pz 13 0.688732 1 Xe px + 12 0.585271 1 Xe pz 10 0.424313 1 Xe px + 14 0.187861 1 Xe py 9 -0.171728 1 Xe pz + Vector 19 Occ=2.000000D+00 E=-2.252706D+00 - MO Center= -2.3D-17, -6.6D-16, -9.3D-17, r^2= 2.5D-01 + MO Center= 5.1D-16, 2.0D-16, -1.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.860343 1 Xe dyz 26 -0.746045 1 Xe dyz - + 29 1.732367 1 Xe dxy 23 -0.694723 1 Xe dxy + 32 -0.586590 1 Xe dyz 26 0.235238 1 Xe dyz + 30 0.227715 1 Xe dxz 31 -0.153564 1 Xe dyy + Vector 20 Occ=2.000000D+00 E=-2.252706D+00 - MO Center= -3.6D-17, 5.6D-17, -1.5D-18, r^2= 2.5D-01 + MO Center= 4.4D-17, -8.2D-17, 8.3D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.862693 1 Xe dxy 23 -0.746987 1 Xe dxy - + 33 1.020272 1 Xe dzz 31 -0.774474 1 Xe dyy + 27 -0.409155 1 Xe dzz 25 0.310584 1 Xe dyy + 29 -0.278497 1 Xe dxy 28 -0.245797 1 Xe dxx + Vector 21 Occ=2.000000D+00 E=-2.252706D+00 - MO Center= -4.1D-16, -7.2D-17, 1.5D-16, r^2= 2.5D-01 + MO Center= 7.8D-17, -3.3D-17, 1.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.010514 1 Xe dzz 28 -0.828169 1 Xe dxx - 27 -0.405242 1 Xe dzz 22 0.332117 1 Xe dxx - 31 -0.182346 1 Xe dyy - + 32 1.748986 1 Xe dyz 26 -0.701388 1 Xe dyz + 29 0.544397 1 Xe dxy 23 -0.218317 1 Xe dxy + 28 0.167260 1 Xe dxx 30 0.160206 1 Xe dxz + Vector 22 Occ=2.000000D+00 E=-2.252706D+00 - MO Center= 1.2D-16, -1.1D-17, -8.1D-17, r^2= 2.5D-01 + MO Center= 6.9D-17, 1.5D-16, 3.8D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.862934 1 Xe dxz 24 -0.747084 1 Xe dxz - + 28 1.035051 1 Xe dxx 31 -0.717699 1 Xe dyy + 22 -0.415082 1 Xe dxx 33 -0.317352 1 Xe dzz + 25 0.287816 1 Xe dyy 32 -0.263940 1 Xe dyz + 29 -0.178775 1 Xe dxy + Vector 23 Occ=2.000000D+00 E=-2.252706D+00 - MO Center= 1.2D-15, 1.0D-16, 2.5D-16, r^2= 2.5D-01 + MO Center= -1.4D-16, -3.0D-18, 5.9D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.061520 1 Xe dyy 28 -0.688736 1 Xe dxx - 25 -0.425696 1 Xe dyy 33 -0.372784 1 Xe dzz - 22 0.276200 1 Xe dxx - - Vector 24 Occ=2.000000D+00 E=-6.286385D-01 - MO Center= 6.4D-16, -7.2D-16, -6.3D-16, r^2= 1.2D+00 + 30 1.843234 1 Xe dxz 24 -0.739184 1 Xe dxz + 29 -0.273056 1 Xe dxy + + Vector 24 Occ=2.000000D+00 E=-6.286386D-01 + MO Center= -3.3D-15, -1.8D-16, -2.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.691602 1 Xe s 4 0.635706 1 Xe s 6 -0.451518 1 Xe s 3 -0.287416 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-2.689988D-01 - MO Center= -1.9D-16, -2.4D-17, 2.1D-15, r^2= 1.8D+00 + + Vector 25 Occ=2.000000D+00 E=-2.689989D-01 + MO Center= -2.7D-15, 2.4D-15, 9.9D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.876362 1 Xe pz 15 0.524162 1 Xe pz - 17 -0.304735 1 Xe py 12 0.237268 1 Xe pz - 21 0.234209 1 Xe pz 14 -0.182265 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-2.689988D-01 - MO Center= -7.8D-16, 1.1D-15, 1.2D-15, r^2= 1.8D+00 + 18 0.913694 1 Xe pz 15 0.546491 1 Xe pz + 12 0.247375 1 Xe pz 21 0.244186 1 Xe pz + 16 0.166407 1 Xe px + + Vector 26 Occ=2.000000D+00 E=-2.689989D-01 + MO Center= 1.1D-15, -2.2D-15, 3.8D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.709144 1 Xe py 16 0.526701 1 Xe px - 14 0.424147 1 Xe py 13 0.315026 1 Xe px - 18 0.295117 1 Xe pz 11 0.191995 1 Xe py - 20 0.189520 1 Xe py 15 0.176513 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-2.689988D-01 - MO Center= -3.1D-15, -2.2D-16, -2.9D-15, r^2= 1.8D+00 + 16 0.868606 1 Xe px 13 0.519523 1 Xe px + 17 -0.307857 1 Xe py 10 0.235168 1 Xe px + 19 0.232136 1 Xe px 14 -0.184133 1 Xe py + + Vector 27 Occ=2.000000D+00 E=-2.689989D-01 + MO Center= -2.7D-15, -6.0D-16, 1.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.763845 1 Xe px 17 -0.521196 1 Xe py - 13 0.456864 1 Xe px 14 -0.311733 1 Xe py - 10 0.206805 1 Xe px 19 0.204139 1 Xe px - + 17 0.876214 1 Xe py 14 0.524074 1 Xe py + 16 0.291935 1 Xe px 11 0.237228 1 Xe py + 20 0.234169 1 Xe py 13 0.174610 1 Xe px + Vector 28 Occ=0.000000D+00 E= 1.749001D-01 - MO Center= -1.2D-15, 4.9D-14, -5.5D-14, r^2= 4.2D+00 + MO Center= -8.8D-14, -3.9D-15, 7.2D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.899515 1 Xe s 5 1.754444 1 Xe s @@ -5403,75 +7311,84 @@ set dft:direct F 39 -1.206214 1 Xe dzz 4 0.724880 1 Xe s 28 0.648653 1 Xe dxx 31 0.648653 1 Xe dyy 33 0.648653 1 Xe dzz 3 -0.389472 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.173368D-01 - MO Center= -6.7D-15, 2.7D-15, 4.1D-14, r^2= 5.0D+00 + MO Center= 4.9D-14, -1.2D-14, 1.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.169634 1 Xe py 17 1.071533 1 Xe py - 21 -0.644661 1 Xe pz 18 0.590592 1 Xe pz - 14 0.434167 1 Xe py 15 0.239298 1 Xe pz - 11 0.186331 1 Xe py - + 19 -1.218577 1 Xe px 16 1.116371 1 Xe px + 13 0.452334 1 Xe px 21 -0.428578 1 Xe pz + 18 0.392632 1 Xe pz 20 0.345106 1 Xe py + 17 -0.316161 1 Xe py 10 0.194128 1 Xe px + 15 0.159088 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 2.173368D-01 - MO Center= 5.8D-15, -3.6D-14, 6.2D-14, r^2= 5.0D+00 + MO Center= 3.2D-14, 5.3D-15, -9.4D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.167809 1 Xe pz 18 1.069862 1 Xe pz - 20 0.647425 1 Xe py 17 -0.593124 1 Xe py - 15 0.433490 1 Xe pz 14 -0.240324 1 Xe py - 12 0.186041 1 Xe pz - + 21 -1.255777 1 Xe pz 18 1.150451 1 Xe pz + 15 0.466143 1 Xe pz 19 0.456182 1 Xe px + 16 -0.417921 1 Xe px 12 0.200054 1 Xe pz + 13 -0.169334 1 Xe px + Vector 31 Occ=0.000000D+00 E= 2.173368D-01 - MO Center= -1.2D-15, -1.6D-15, -1.4D-15, r^2= 5.0D+00 + MO Center= 1.1D-14, 1.5D-14, 9.4D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.333740 1 Xe px 16 1.221875 1 Xe px - 13 0.495083 1 Xe px 10 0.212474 1 Xe px - - Vector 32 Occ=0.000000D+00 E= 3.037775D-01 - MO Center= 7.9D-15, -1.3D-15, -4.7D-15, r^2= 1.9D+00 + 20 -1.290729 1 Xe py 17 1.182471 1 Xe py + 14 0.479117 1 Xe py 19 -0.307694 1 Xe px + 16 0.281886 1 Xe px 11 0.205622 1 Xe py + 21 -0.164473 1 Xe pz 18 0.150679 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 3.037774D-01 + MO Center= -2.6D-15, 1.3D-14, -4.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.473531 1 Xe dxy 36 -0.837062 1 Xe dxz - 38 -0.654824 1 Xe dyz 29 0.504475 1 Xe dxy - 30 -0.286575 1 Xe dxz 32 -0.224184 1 Xe dyz - 23 -0.180005 1 Xe dxy - - Vector 33 Occ=0.000000D+00 E= 3.037775D-01 - MO Center= -1.1D-14, -1.6D-14, -3.2D-14, r^2= 1.9D+00 + 39 0.962771 1 Xe dzz 37 -0.660692 1 Xe dyy + 35 0.449844 1 Xe dxy 38 -0.361097 1 Xe dyz + 33 0.329612 1 Xe dzz 34 -0.302079 1 Xe dxx + 36 0.249070 1 Xe dxz 31 -0.226193 1 Xe dyy + 29 0.154008 1 Xe dxy + + Vector 33 Occ=0.000000D+00 E= 3.037774D-01 + MO Center= -1.8D-15, -7.5D-15, 7.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.670644 1 Xe dyz 35 0.691235 1 Xe dxy - 32 0.571958 1 Xe dyz 29 0.236650 1 Xe dxy - 26 -0.204084 1 Xe dyz - - Vector 34 Occ=0.000000D+00 E= 3.037775D-01 - MO Center= 2.2D-15, 1.3D-14, -9.6D-15, r^2= 1.9D+00 + 38 1.209735 1 Xe dyz 36 -1.005954 1 Xe dxz + 35 -0.660346 1 Xe dxy 32 0.414162 1 Xe dyz + 30 -0.344396 1 Xe dxz 37 -0.328088 1 Xe dyy + 39 0.296132 1 Xe dzz 29 -0.226075 1 Xe dxy + + Vector 34 Occ=0.000000D+00 E= 3.037774D-01 + MO Center= 2.0D-15, -1.1D-15, 3.2D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.041951 1 Xe dzz 37 -0.596085 1 Xe dyy - 34 -0.445866 1 Xe dxx 33 0.356720 1 Xe dzz - 31 -0.204074 1 Xe dyy 28 -0.152646 1 Xe dxx - 38 -0.150657 1 Xe dyz - - Vector 35 Occ=0.000000D+00 E= 3.037775D-01 - MO Center= 4.8D-15, 1.9D-15, 1.6D-15, r^2= 1.9D+00 + 35 1.523860 1 Xe dxy 38 0.728139 1 Xe dyz + 29 0.521705 1 Xe dxy 36 -0.364881 1 Xe dxz + 37 0.302228 1 Xe dyy 34 -0.256798 1 Xe dxx + 32 0.249284 1 Xe dyz 23 -0.186153 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 3.037774D-01 + MO Center= -9.2D-16, 1.8D-15, -6.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.610153 1 Xe dxz 35 0.808294 1 Xe dxy - 30 0.551249 1 Xe dxz 29 0.276726 1 Xe dxy - 38 -0.239494 1 Xe dyz 24 -0.196695 1 Xe dxz - - Vector 36 Occ=0.000000D+00 E= 3.037775D-01 - MO Center= 2.1D-15, -1.0D-14, -1.9D-16, r^2= 1.9D+00 + 36 1.378772 1 Xe dxz 38 1.043053 1 Xe dyz + 30 0.472033 1 Xe dxz 32 0.357097 1 Xe dyz + 34 0.305922 1 Xe dxx 37 -0.244667 1 Xe dyy + 24 -0.168429 1 Xe dxz + + Vector 36 Occ=0.000000D+00 E= 3.037774D-01 + MO Center= 7.5D-15, -3.5D-15, -3.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.947316 1 Xe dxx 37 -0.862946 1 Xe dyy - 28 0.324321 1 Xe dxx 31 -0.295436 1 Xe dyy - + 34 0.921729 1 Xe dxx 37 -0.637207 1 Xe dyy + 35 0.585501 1 Xe dxy 36 -0.442768 1 Xe dxz + 28 0.315561 1 Xe dxx 38 -0.303610 1 Xe dyz + 39 -0.284522 1 Xe dzz 31 -0.218153 1 Xe dyy + 29 0.200451 1 Xe dxy 30 -0.151585 1 Xe dxz + Vector 37 Occ=0.000000D+00 E= 1.152515D+00 - MO Center= -3.9D-16, -2.0D-15, -6.8D-16, r^2= 2.8D+00 + MO Center= -1.5D-15, -6.5D-15, -3.6D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.858114 1 Xe s 34 -2.753548 1 Xe dxx @@ -5479,22 +7396,125 @@ set dft:direct F 28 1.501882 1 Xe dxx 31 1.501882 1 Xe dyy 33 1.501882 1 Xe dzz 5 -1.328818 1 Xe s 4 1.244561 1 Xe s 2 -0.154174 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.14E-4 3.16E-4 3.19E-4 5.32E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 0.78 0.78 0.79 0.79 0.79 0.79 0.13 0.0 0.0 0.0 +dft:xcrho 48 61 72 8.60E-2 8.92E-2 9.50E-2 8.55E-2 8.74E-2 9.07E-2 1.26E-3 0.0 0.0 0.0 +dft:tabcd 48 61 72 0.12 0.12 0.13 0.12 0.12 0.13 1.75E-3 0.0 0.0 0.0 +dft:ebf 48 61 72 5.70E-2 6.10E-2 6.30E-2 5.80E-2 6.00E-2 6.27E-2 8.71E-4 0.0 0.0 0.0 +dft:excf 48 61 72 9.99E-4 2.00E-3 4.00E-3 3.57E-3 3.80E-3 3.99E-3 5.55E-5 0.0 0.0 0.0 +dft:diag 7 7 7 1.00E-3 1.75E-3 2.00E-3 1.80E-3 1.80E-3 1.80E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 5.01E-5 5.21E-5 5.56E-5 9.26E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 1.00E-3 1.00E-3 1.00E-3 1.00E-3 1.00E-3 1.01E-3 1.68E-4 0.0 0.0 0.0 +dft:diis 6 6 6 1.00E-3 1.00E-3 1.00E-3 3.21E-3 3.21E-3 3.21E-3 5.36E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.78 0.79 0.79 0.79 0.79 0.79 0.13 0.0 0.0 0.0 +dft:dgemm 49 49 49 2.00E-3 2.75E-3 3.00E-3 2.93E-3 2.99E-3 3.01E-3 6.14E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 3.42E-3 3.44E-3 3.44E-3 3.44E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.95 0.96 0.96 0.97 0.97 0.97 0.97 0.0 0.0 0.0 +dft:total 1 1 1 0.98 0.99 0.99 1.0 1.0 1.0 1.0 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.40D+02 + with a timing overhead of 1.70D-04s - Task times cpu: 13.8s wall: 13.8s - - + Task times cpu: 1.0s wall: 1.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5512,12 +7532,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PerdewBurkeErnzerhof Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -5529,7 +7548,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5544,7 +7563,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5553,17 +7572,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBE Exchange (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -5572,127 +7586,138 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 15.8 + Time prior to 1st pass: 15.8 - Time after variat. SCF: 111.3 - Time prior to 1st pass: 111.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7230.4783576484 -7.23D+03 1.37D-02 3.87D+00 113.3 - d= 0,ls=0.0,diis 2 -7230.4850224728 -6.66D-03 1.87D-03 1.77D-03 115.3 - d= 0,ls=0.0,diis 3 -7230.4850354083 -1.29D-05 9.46D-04 1.69D-04 117.4 - d= 0,ls=0.0,diis 4 -7230.4850572357 -2.18D-05 2.52D-04 1.84D-05 119.4 - d= 0,ls=0.0,diis 5 -7230.4850604352 -3.20D-06 8.18D-06 1.55D-08 121.4 - d= 0,ls=0.0,diis 6 -7230.4850604388 -3.57D-09 1.52D-08 7.20D-14 123.4 + d= 0,ls=0.0,diis 1 -7230.4783570306 -7.23D+03 1.37D-02 3.87D+00 15.9 + d= 0,ls=0.0,diis 2 -7230.4850217848 -6.66D-03 1.87D-03 1.77D-03 16.1 + d= 0,ls=0.0,diis 3 -7230.4850354032 -1.36D-05 9.46D-04 1.69D-04 16.2 + d= 0,ls=0.0,diis 4 -7230.4850572339 -2.18D-05 2.52D-04 1.84D-05 16.3 + d= 0,ls=0.0,diis 5 -7230.4850604343 -3.20D-06 8.15D-06 1.53D-08 16.5 + d= 0,ls=0.0,diis 6 -7230.4850604379 -3.54D-09 1.71D-08 8.85D-14 16.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7230.485060438787 - One electron energy = -9929.906176066061 - Coulomb energy = 2877.450852657383 - Exchange-Corr. energy = -178.029737030108 + Total DFT energy = -7230.485060437868 + One electron energy = -9929.906175413913 + Coulomb energy = 2877.450851988307 + Exchange-Corr. energy = -178.029737012263 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000041371 - Total iterative time = 12.1s - + Total iterative time = 0.8s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.044283D+00 - MO Center= 1.4D-16, 2.2D-18, 3.1D-16, r^2= 1.9D-01 + MO Center= 6.7D-17, -3.9D-16, -2.0D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.154635 1 Xe py 11 0.711339 1 Xe py - 15 0.247961 1 Xe pz 8 -0.208753 1 Xe py - 12 0.152762 1 Xe pz - + 13 0.954359 1 Xe px 15 0.707940 1 Xe pz + 10 0.587954 1 Xe px 12 0.436142 1 Xe pz + 7 -0.172544 1 Xe px + Vector 18 Occ=2.000000D+00 E=-5.044283D+00 - MO Center= 6.8D-16, -2.8D-17, 3.3D-17, r^2= 1.9D-01 + MO Center= 1.8D-17, -1.8D-16, -6.3D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.168435 1 Xe px 10 0.719840 1 Xe px - 7 -0.211248 1 Xe px 14 -0.164000 1 Xe py - + 15 0.954320 1 Xe pz 13 -0.707595 1 Xe px + 12 0.587930 1 Xe pz 10 -0.435930 1 Xe px + 9 -0.172537 1 Xe pz + Vector 19 Occ=2.000000D+00 E=-2.252919D+00 - MO Center= -8.9D-17, -1.3D-16, 9.4D-18, r^2= 2.5D-01 + MO Center= 3.6D-17, -3.9D-17, 4.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.859574 1 Xe dxy 23 -0.745956 1 Xe dxy - + 33 1.066279 1 Xe dzz 28 -0.658718 1 Xe dxx + 27 -0.427731 1 Xe dzz 31 -0.407561 1 Xe dyy + 22 0.264241 1 Xe dxx 25 0.163490 1 Xe dyy + Vector 20 Occ=2.000000D+00 E=-2.252919D+00 - MO Center= 4.9D-16, 1.3D-16, -4.3D-16, r^2= 2.5D-01 + MO Center= 1.5D-16, 1.7D-16, 4.5D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.782855 1 Xe dxz 24 -0.715181 1 Xe dxz - 32 0.542596 1 Xe dyz 26 -0.217659 1 Xe dyz - + 31 0.978169 1 Xe dyy 28 -0.829924 1 Xe dxx + 25 -0.392386 1 Xe dyy 29 -0.345210 1 Xe dxy + 22 0.332919 1 Xe dxx + Vector 21 Occ=2.000000D+00 E=-2.252919D+00 - MO Center= 1.4D-16, -4.6D-16, -1.8D-16, r^2= 2.5D-01 + MO Center= -1.6D-16, 2.7D-16, -8.9D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.778602 1 Xe dyz 26 -0.713475 1 Xe dyz - 30 -0.547429 1 Xe dxz 24 0.219597 1 Xe dxz - + 29 1.466639 1 Xe dxy 32 1.045328 1 Xe dyz + 23 -0.588333 1 Xe dxy 26 -0.419327 1 Xe dyz + 30 -0.307449 1 Xe dxz 28 -0.192659 1 Xe dxx + 31 0.185471 1 Xe dyy + Vector 22 Occ=2.000000D+00 E=-2.252919D+00 - MO Center= -4.6D-16, 2.7D-16, 4.0D-17, r^2= 2.5D-01 + MO Center= 1.0D-16, 7.3D-18, -1.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.016844 1 Xe dyy 28 -0.815187 1 Xe dxx - 25 -0.407900 1 Xe dyy 22 0.327007 1 Xe dxx - 33 -0.201657 1 Xe dzz - + 32 1.519321 1 Xe dyz 29 -1.077376 1 Xe dxy + 26 -0.609466 1 Xe dyz 23 0.432183 1 Xe dxy + Vector 23 Occ=2.000000D+00 E=-2.252919D+00 - MO Center= -2.0D-16, -2.3D-16, 5.5D-16, r^2= 2.5D-01 + MO Center= -2.3D-16, -1.3D-17, 5.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.058021 1 Xe dzz 28 -0.704036 1 Xe dxx - 27 -0.424418 1 Xe dzz 31 -0.353984 1 Xe dyy - 22 0.282420 1 Xe dxx - + 30 1.836989 1 Xe dxz 24 -0.736896 1 Xe dxz + 32 0.234805 1 Xe dyz 29 0.221552 1 Xe dxy + Vector 24 Occ=2.000000D+00 E=-6.278907D-01 - MO Center= -1.2D-15, 1.2D-16, 8.4D-16, r^2= 1.2D+00 + MO Center= 5.5D-16, -1.9D-15, 9.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.696212 1 Xe s 4 0.623102 1 Xe s 6 -0.461081 1 Xe s 3 -0.287277 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-2.687240D-01 - MO Center= -1.0D-14, 7.9D-15, 2.2D-15, r^2= 1.8D+00 + MO Center= 7.4D-16, -1.0D-15, 4.3D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.881531 1 Xe pz 15 0.528972 1 Xe pz - 21 0.247677 1 Xe pz 12 0.239517 1 Xe pz - 17 0.239502 1 Xe py - + 17 0.902617 1 Xe py 14 0.541625 1 Xe py + 20 0.253601 1 Xe py 11 0.245247 1 Xe py + Vector 26 Occ=2.000000D+00 E=-2.687240D-01 - MO Center= -1.5D-16, 6.7D-15, -1.2D-14, r^2= 1.8D+00 + MO Center= 2.4D-15, -1.8D-15, 1.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.878252 1 Xe py 14 0.527005 1 Xe py - 18 -0.255189 1 Xe pz 20 0.246756 1 Xe py - 11 0.238627 1 Xe py 15 -0.153129 1 Xe pz - + 16 0.707512 1 Xe px 18 -0.590439 1 Xe pz + 13 0.424550 1 Xe px 15 -0.354299 1 Xe pz + 19 0.198784 1 Xe px 10 0.192235 1 Xe px + 21 -0.165891 1 Xe pz 12 -0.160426 1 Xe pz + Vector 27 Occ=2.000000D+00 E=-2.687240D-01 - MO Center= 2.0D-15, -1.7D-15, 3.7D-15, r^2= 1.8D+00 + MO Center= 8.8D-16, -2.4D-15, -2.3D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.905983 1 Xe px 13 0.543645 1 Xe px - 19 0.254547 1 Xe px 10 0.246161 1 Xe px - + 18 0.697266 1 Xe pz 16 0.573974 1 Xe px + 15 0.418402 1 Xe pz 13 0.344419 1 Xe px + 21 0.195905 1 Xe pz 12 0.189451 1 Xe pz + 17 -0.185672 1 Xe py 19 0.161265 1 Xe px + 10 0.155952 1 Xe px + Vector 28 Occ=0.000000D+00 E= 1.667720D-01 - MO Center= -1.1D-13, 9.4D-14, 7.9D-14, r^2= 4.2D+00 + MO Center= 1.3D-13, 4.4D-14, -1.3D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.965934 1 Xe s 5 1.733984 1 Xe s @@ -5700,82 +7725,82 @@ set dft:direct F 39 -1.238324 1 Xe dzz 4 0.754530 1 Xe s 28 0.673554 1 Xe dxx 31 0.673554 1 Xe dyy 33 0.673554 1 Xe dzz 3 -0.389489 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.017071D-01 - MO Center= 1.6D-13, 1.2D-14, -9.7D-14, r^2= 5.0D+00 + MO Center= -1.0D-14, -9.8D-14, 3.2D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.223564 1 Xe px 16 1.129010 1 Xe px - 21 0.493746 1 Xe pz 13 0.458728 1 Xe px - 18 -0.455591 1 Xe pz 20 -0.204103 1 Xe py - 10 0.196958 1 Xe px 17 0.188331 1 Xe py - 15 -0.185111 1 Xe pz - + 20 -1.267370 1 Xe py 17 1.169431 1 Xe py + 14 0.475152 1 Xe py 21 0.353803 1 Xe pz + 18 -0.326462 1 Xe pz 19 -0.226161 1 Xe px + 16 0.208684 1 Xe px 11 0.204009 1 Xe py + Vector 30 Occ=0.000000D+00 E= 2.017071D-01 - MO Center= 2.3D-14, -8.6D-14, 1.2D-14, r^2= 5.0D+00 + MO Center= 1.5D-14, 3.3D-14, 9.5D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.237179 1 Xe py 17 1.141572 1 Xe py - 14 0.463833 1 Xe py 21 0.358690 1 Xe pz - 19 0.351117 1 Xe px 18 -0.330971 1 Xe pz - 16 -0.323984 1 Xe px 11 0.199149 1 Xe py - + 21 -1.256354 1 Xe pz 18 1.159266 1 Xe pz + 15 0.471022 1 Xe pz 19 -0.347522 1 Xe px + 16 0.320667 1 Xe px 20 -0.288712 1 Xe py + 17 0.266401 1 Xe py 12 0.202236 1 Xe pz + Vector 31 Occ=0.000000D+00 E= 2.017071D-01 - MO Center= -1.4D-14, -2.7D-14, -6.0D-14, r^2= 5.0D+00 + MO Center= -1.3D-13, 2.8D-14, 3.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.187480 1 Xe pz 18 1.095714 1 Xe pz - 20 -0.458567 1 Xe py 15 0.445200 1 Xe pz - 17 0.423130 1 Xe py 19 -0.402692 1 Xe px - 16 0.371573 1 Xe px 12 0.191149 1 Xe pz - 14 0.171922 1 Xe py 13 0.150974 1 Xe px - + 19 -1.269107 1 Xe px 16 1.171033 1 Xe px + 13 0.475803 1 Xe px 20 0.304910 1 Xe py + 17 -0.281348 1 Xe py 21 0.280981 1 Xe pz + 18 -0.259267 1 Xe pz 10 0.204289 1 Xe px + Vector 32 Occ=0.000000D+00 E= 3.057689D-01 - MO Center= -2.4D-15, 9.1D-15, 1.6D-14, r^2= 1.9D+00 + MO Center= -2.6D-15, 1.9D-15, 3.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.052702 1 Xe dxz 38 1.049660 1 Xe dyz - 35 1.024094 1 Xe dxy 30 0.360455 1 Xe dxz - 32 0.359414 1 Xe dyz 29 0.350660 1 Xe dxy - + 35 1.188700 1 Xe dxy 36 1.006939 1 Xe dxz + 38 -0.800617 1 Xe dyz 29 0.407023 1 Xe dxy + 30 0.344786 1 Xe dxz 32 -0.274139 1 Xe dyz + 39 0.249249 1 Xe dzz 37 -0.236285 1 Xe dyy + Vector 33 Occ=0.000000D+00 E= 3.057689D-01 - MO Center= -1.0D-14, -1.5D-14, 8.3D-15, r^2= 1.9D+00 + MO Center= -1.8D-16, -3.1D-15, 4.5D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.439898 1 Xe dxy 36 -0.807223 1 Xe dxz - 38 -0.665053 1 Xe dyz 29 0.493035 1 Xe dxy - 30 -0.276401 1 Xe dxz 32 -0.227721 1 Xe dyz - 37 -0.201776 1 Xe dyy 23 -0.175965 1 Xe dxy - 34 0.161754 1 Xe dxx - + 34 0.999807 1 Xe dxx 37 -0.647799 1 Xe dyy + 38 0.411979 1 Xe dyz 39 -0.352008 1 Xe dzz + 28 0.342344 1 Xe dxx 31 -0.221813 1 Xe dyy + 35 0.216914 1 Xe dxy + Vector 34 Occ=0.000000D+00 E= 3.057689D-01 - MO Center= -8.5D-16, 7.2D-15, 5.1D-16, r^2= 1.9D+00 + MO Center= -4.6D-16, 3.4D-16, 2.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.969953 1 Xe dyy 34 -0.652527 1 Xe dxx - 35 0.384628 1 Xe dxy 36 -0.350548 1 Xe dxz - 31 0.332121 1 Xe dyy 39 -0.317426 1 Xe dzz - 38 0.314055 1 Xe dyz 28 -0.223432 1 Xe dxx - + 35 0.999083 1 Xe dxy 37 0.703488 1 Xe dyy + 39 -0.682764 1 Xe dzz 38 0.618562 1 Xe dyz + 29 0.342096 1 Xe dxy 31 0.240881 1 Xe dyy + 33 -0.233785 1 Xe dzz 32 0.211802 1 Xe dyz + Vector 35 Occ=0.000000D+00 E= 3.057689D-01 - MO Center= -1.1D-14, -4.0D-15, 4.2D-14, r^2= 1.9D+00 + MO Center= 5.3D-16, -9.0D-17, -1.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -1.288043 1 Xe dyz 36 1.183798 1 Xe dxz - 32 -0.441039 1 Xe dyz 30 0.405344 1 Xe dxz - 37 0.231906 1 Xe dyy 34 -0.225775 1 Xe dxx - 35 0.184798 1 Xe dxy 26 0.157407 1 Xe dyz - + 36 1.430237 1 Xe dxz 38 0.958229 1 Xe dyz + 35 -0.568776 1 Xe dxy 30 0.489727 1 Xe dxz + 32 0.328107 1 Xe dyz 29 -0.194754 1 Xe dxy + 24 -0.174784 1 Xe dxz + Vector 36 Occ=0.000000D+00 E= 3.057689D-01 - MO Center= -4.2D-16, -1.5D-15, -2.8D-15, r^2= 1.9D+00 + MO Center= -5.8D-15, -1.6D-15, -3.4D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.997297 1 Xe dzz 34 -0.771522 1 Xe dxx - 33 0.341484 1 Xe dzz 28 -0.264177 1 Xe dxx - 37 -0.225775 1 Xe dyy - + 38 1.092078 1 Xe dyz 35 0.722798 1 Xe dxy + 39 0.669153 1 Xe dzz 36 -0.493162 1 Xe dxz + 32 0.373938 1 Xe dyz 37 -0.360040 1 Xe dyy + 34 -0.309112 1 Xe dxx 29 0.247493 1 Xe dxy + 33 0.229125 1 Xe dzz 30 -0.168863 1 Xe dxz + Vector 37 Occ=0.000000D+00 E= 1.148363D+00 - MO Center= -2.4D-14, -1.6D-15, 9.2D-15, r^2= 2.8D+00 + MO Center= -4.7D-17, 2.0D-15, 1.9D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.809503 1 Xe s 34 -2.743538 1 Xe dxx @@ -5783,22 +7808,125 @@ set dft:direct F 28 1.505557 1 Xe dxx 31 1.505557 1 Xe dyy 33 1.505557 1 Xe dzz 5 -1.354944 1 Xe s 4 1.256778 1 Xe s 2 -0.153602 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.12E-4 3.14E-4 3.15E-4 5.25E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 0.78 0.79 0.79 0.79 0.79 0.79 0.13 0.0 0.0 0.0 +dft:xcrho 48 63 78 8.20E-2 8.85E-2 9.40E-2 7.95E-2 8.73E-2 9.11E-2 1.17E-3 0.0 0.0 0.0 +dft:tabcd 48 63 78 0.12 0.12 0.13 0.12 0.12 0.13 1.63E-3 0.0 0.0 0.0 +dft:ebf 48 63 78 5.60E-2 6.00E-2 6.50E-2 5.58E-2 5.99E-2 6.21E-2 7.96E-4 0.0 0.0 0.0 +dft:excf 48 63 78 1.00E-3 3.75E-3 5.00E-3 4.70E-3 4.84E-3 4.95E-3 6.35E-5 0.0 0.0 0.0 +dft:diag 7 7 7 2.00E-3 2.75E-3 3.00E-3 1.80E-3 1.80E-3 1.80E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.84E-5 5.16E-5 5.44E-5 9.06E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 1.00E-3 1.50E-3 2.00E-3 1.02E-3 1.02E-3 1.02E-3 1.70E-4 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.50E-3 3.00E-3 3.26E-3 3.26E-3 3.26E-3 5.44E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.78 0.79 0.79 0.79 0.79 0.79 0.13 0.0 0.0 0.0 +dft:dgemm 49 49 49 0.0 7.50E-4 1.00E-3 2.96E-3 3.01E-3 3.04E-3 6.19E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.00E-3 6.00E-3 6.00E-3 6.02E-3 6.03E-3 6.03E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.95 0.96 0.97 0.97 0.97 0.97 0.97 0.0 0.0 0.0 +dft:total 1 1 1 0.98 0.99 0.99 1.00 1.00 1.00 1.00 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.48D+02 + with a timing overhead of 1.74D-04s - Task times cpu: 14.0s wall: 14.0s - - + Task times cpu: 1.0s wall: 1.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F T T F 0.000000 1.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5816,12 +7944,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -5833,7 +7960,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5848,7 +7975,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5857,17 +7984,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -5876,131 +7998,137 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 16.8 + Time prior to 1st pass: 16.8 - Time after variat. SCF: 125.2 - Time prior to 1st pass: 125.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7227.2673894948 -7.23D+03 1.47D-02 7.04D+00 127.3 - d= 0,ls=0.0,diis 2 -7227.2758667906 -8.48D-03 1.79D-03 2.65D-03 129.3 - d= 0,ls=0.0,diis 3 -7227.2758820807 -1.53D-05 7.93D-04 1.11D-04 131.3 - d= 0,ls=0.0,diis 4 -7227.2758931104 -1.10D-05 2.60D-04 1.96D-05 133.4 - d= 0,ls=0.0,diis 5 -7227.2758964164 -3.31D-06 1.17D-05 3.28D-08 135.4 - d= 0,ls=0.0,diis 6 -7227.2758964237 -7.39D-09 2.60D-08 1.07D-13 137.4 + d= 0,ls=0.0,diis 1 -7227.2673889631 -7.23D+03 1.47D-02 7.04D+00 16.9 + d= 0,ls=0.0,diis 2 -7227.2758662070 -8.48D-03 1.79D-03 2.65D-03 17.1 + d= 0,ls=0.0,diis 3 -7227.2758820771 -1.59D-05 7.93D-04 1.11D-04 17.2 + d= 0,ls=0.0,diis 4 -7227.2758931083 -1.10D-05 2.60D-04 1.96D-05 17.3 + d= 0,ls=0.0,diis 5 -7227.2758964155 -3.31D-06 1.17D-05 3.26D-08 17.5 + d= 0,ls=0.0,diis 6 -7227.2758964228 -7.37D-09 2.73D-08 1.20D-13 17.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7227.275896423745 - One electron energy = -9929.805642058778 - Coulomb energy = 2877.337452655573 - Exchange-Corr. energy = -174.807707020539 + Total DFT energy = -7227.275896422830 + One electron energy = -9929.805641504388 + Coulomb energy = 2877.337452086826 + Exchange-Corr. energy = -174.807707005267 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000040720 - Total iterative time = 12.2s - + Total iterative time = 0.8s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.032427D+00 - MO Center= -2.7D-16, -3.8D-16, 3.7D-16, r^2= 1.9D-01 + MO Center= 1.2D-15, -2.7D-16, -3.5D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.886158 1 Xe px 15 -0.700918 1 Xe pz - 10 0.546359 1 Xe px 12 -0.432149 1 Xe pz - 14 -0.366530 1 Xe py 11 -0.225983 1 Xe py - 7 -0.160433 1 Xe px - + 13 0.841066 1 Xe px 14 -0.838644 1 Xe py + 10 0.518557 1 Xe px 11 -0.517064 1 Xe py + 7 -0.152269 1 Xe px 8 0.151830 1 Xe py + Vector 18 Occ=2.000000D+00 E=-5.032427D+00 - MO Center= -2.1D-16, -1.4D-16, -1.6D-16, r^2= 1.9D-01 + MO Center= -8.0D-16, -1.5D-15, 6.5D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.779540 1 Xe px 15 0.680700 1 Xe pz - 14 0.582984 1 Xe py 10 0.480624 1 Xe px - 12 0.419684 1 Xe pz 11 0.359437 1 Xe py - + 13 0.838720 1 Xe px 14 0.841100 1 Xe py + 10 0.517111 1 Xe px 11 0.518579 1 Xe py + 7 -0.151844 1 Xe px 8 -0.152275 1 Xe py + Vector 19 Occ=2.000000D+00 E=-2.245689D+00 - MO Center= -2.1D-16, 3.7D-17, -1.6D-17, r^2= 2.5D-01 + MO Center= -1.7D-16, 1.7D-16, -4.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.816929 1 Xe dxy 23 -0.729317 1 Xe dxy - 30 -0.421254 1 Xe dxz 24 0.169092 1 Xe dxz - + 33 0.930695 1 Xe dzz 29 0.895590 1 Xe dxy + 28 -0.465888 1 Xe dxx 31 -0.464807 1 Xe dyy + 27 -0.373582 1 Xe dzz 23 -0.359491 1 Xe dxy + 30 -0.200467 1 Xe dxz 32 0.197870 1 Xe dyz + 22 0.187008 1 Xe dxx 25 0.186574 1 Xe dyy + Vector 20 Occ=2.000000D+00 E=-2.245689D+00 - MO Center= -4.9D-16, 5.8D-17, 5.2D-17, r^2= 2.5D-01 + MO Center= -6.2D-17, 6.1D-17, -2.2D-19, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.795096 1 Xe dxz 24 -0.720553 1 Xe dxz - 29 0.415586 1 Xe dxy 32 -0.289068 1 Xe dyz - 23 -0.166816 1 Xe dxy - + 30 1.301783 1 Xe dxz 32 -1.306151 1 Xe dyz + 24 -0.522537 1 Xe dxz 26 0.524290 1 Xe dyz + Vector 21 Occ=2.000000D+00 E=-2.245689D+00 - MO Center= -1.6D-16, -9.3D-16, -4.9D-16, r^2= 2.5D-01 + MO Center= 8.2D-16, 8.1D-16, -9.3D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.839526 1 Xe dyz 26 -0.738388 1 Xe dyz - 30 0.276558 1 Xe dxz - + 30 1.321026 1 Xe dxz 32 1.317105 1 Xe dyz + 24 -0.530261 1 Xe dxz 26 -0.528687 1 Xe dyz + Vector 22 Occ=2.000000D+00 E=-2.245689D+00 - MO Center= -3.4D-17, 1.5D-16, -1.5D-16, r^2= 2.5D-01 + MO Center= -7.4D-16, 5.5D-17, 2.6D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.022012 1 Xe dzz 31 -0.800699 1 Xe dyy - 27 -0.410237 1 Xe dzz 25 0.321401 1 Xe dyy - 28 -0.221313 1 Xe dxx - + 28 0.930701 1 Xe dxx 31 -0.934724 1 Xe dyy + 22 -0.373584 1 Xe dxx 25 0.375199 1 Xe dyy + Vector 23 Occ=2.000000D+00 E=-2.245689D+00 - MO Center= 2.5D-17, -9.0D-17, -4.2D-17, r^2= 2.5D-01 + MO Center= 4.1D-16, 3.2D-16, 3.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.052584 1 Xe dxx 31 -0.720136 1 Xe dyy - 22 -0.422508 1 Xe dxx 33 -0.332448 1 Xe dzz - 25 0.289063 1 Xe dyy - + 29 1.630701 1 Xe dxy 23 -0.654565 1 Xe dxy + 33 -0.522998 1 Xe dzz 28 0.267648 1 Xe dxx + 31 0.255350 1 Xe dyy 27 0.209932 1 Xe dzz + Vector 24 Occ=2.000000D+00 E=-6.255549D-01 - MO Center= 3.3D-16, 1.0D-15, -2.3D-15, r^2= 1.2D+00 + MO Center= -2.9D-14, -3.0D-14, -7.5D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.695644 1 Xe s 4 0.624662 1 Xe s 6 -0.458912 1 Xe s 3 -0.288721 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-2.663491D-01 - MO Center= -9.8D-16, -1.3D-15, -1.5D-15, r^2= 1.8D+00 + MO Center= 8.2D-16, 1.1D-15, 2.7D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.788756 1 Xe py 16 0.478884 1 Xe px - 14 0.473525 1 Xe py 13 0.287495 1 Xe px - 20 0.219412 1 Xe py 11 0.214599 1 Xe py - + 18 0.923887 1 Xe pz 15 0.554650 1 Xe pz + 21 0.257002 1 Xe pz 12 0.251365 1 Xe pz + Vector 26 Occ=2.000000D+00 E=-2.663491D-01 - MO Center= 1.1D-15, 1.1D-16, -9.6D-16, r^2= 1.8D+00 + MO Center= -2.0D-15, 2.8D-15, 2.4D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.790036 1 Xe px 17 -0.477368 1 Xe py - 13 0.474293 1 Xe px 14 -0.286585 1 Xe py - 19 0.219768 1 Xe px 10 0.214947 1 Xe px - + 16 0.653362 1 Xe px 17 -0.653212 1 Xe py + 13 0.392242 1 Xe px 14 -0.392152 1 Xe py + 19 0.181749 1 Xe px 20 -0.181707 1 Xe py + 10 0.177762 1 Xe px 11 -0.177721 1 Xe py + Vector 27 Occ=2.000000D+00 E=-2.663491D-01 - MO Center= -1.0D-16, 2.7D-15, 1.2D-15, r^2= 1.8D+00 + MO Center= -2.1D-13, -2.1D-13, -3.8D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.921912 1 Xe pz 15 0.553464 1 Xe pz - 21 0.256453 1 Xe pz 12 0.250827 1 Xe pz - + 16 0.653217 1 Xe px 17 0.653369 1 Xe py + 13 0.392155 1 Xe px 14 0.392246 1 Xe py + 19 0.181708 1 Xe px 20 0.181751 1 Xe py + 10 0.177723 1 Xe px 11 0.177764 1 Xe py + Vector 28 Occ=0.000000D+00 E= 1.720503D-01 - MO Center= -1.5D-14, -2.1D-15, 3.6D-14, r^2= 4.2D+00 + MO Center= -4.0D-11, -4.0D-11, -1.0D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.946426 1 Xe s 5 1.740295 1 Xe s @@ -6008,81 +8136,79 @@ set dft:direct F 39 -1.228882 1 Xe dzz 4 0.745725 1 Xe s 28 0.665977 1 Xe dxx 31 0.665977 1 Xe dyy 33 0.665977 1 Xe dzz 3 -0.390358 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.071870D-01 - MO Center= 7.8D-16, -4.8D-15, 8.7D-16, r^2= 5.0D+00 + MO Center= -9.6D-15, -1.8D-14, 3.2D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.267390 1 Xe py 17 1.167762 1 Xe py - 14 0.474644 1 Xe py 19 0.387493 1 Xe px - 16 -0.357033 1 Xe px 11 0.203960 1 Xe py - 21 -0.164860 1 Xe pz 18 0.151900 1 Xe pz - + 21 -1.335517 1 Xe pz 18 1.230533 1 Xe pz + 15 0.500157 1 Xe pz 12 0.214923 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 2.071870D-01 - MO Center= 1.2D-14, 4.0D-15, 9.8D-17, r^2= 5.0D+00 + MO Center= -3.7D-14, -8.6D-15, 9.0D-17, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.277959 1 Xe px 16 1.177500 1 Xe px - 13 0.478602 1 Xe px 20 -0.386471 1 Xe py - 17 0.356091 1 Xe py 10 0.205661 1 Xe px - + 19 -0.944358 1 Xe px 20 0.944348 1 Xe py + 16 0.870123 1 Xe px 17 -0.870114 1 Xe py + 13 0.353666 1 Xe px 14 -0.353663 1 Xe py + 10 0.151974 1 Xe px 11 -0.151973 1 Xe py + Vector 31 Occ=0.000000D+00 E= 2.071870D-01 - MO Center= 5.9D-16, 6.7D-15, -3.3D-14, r^2= 5.0D+00 + MO Center= 3.9D-11, 3.9D-11, 1.9D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.324900 1 Xe pz 18 1.220751 1 Xe pz - 15 0.496181 1 Xe pz 12 0.213215 1 Xe pz - 20 0.167241 1 Xe py 17 -0.154095 1 Xe py - + 19 -0.944349 1 Xe px 20 -0.944359 1 Xe py + 16 0.870115 1 Xe px 17 0.870124 1 Xe py + 13 0.353663 1 Xe px 14 0.353667 1 Xe py + 10 0.151973 1 Xe px 11 0.151975 1 Xe py + Vector 32 Occ=0.000000D+00 E= 3.076369D-01 - MO Center= 3.9D-16, -2.2D-15, 1.5D-15, r^2= 1.9D+00 + MO Center= -7.7D-15, 7.7D-15, -2.2D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.272044 1 Xe dxy 38 -0.648190 1 Xe dyz - 34 -0.635010 1 Xe dxx 29 0.436327 1 Xe dxy - 39 0.344878 1 Xe dzz 37 0.290131 1 Xe dyy - 36 -0.230559 1 Xe dxz 32 -0.222337 1 Xe dyz - 28 -0.217816 1 Xe dxx 23 -0.155847 1 Xe dxy - + 39 0.826759 1 Xe dzz 35 0.797881 1 Xe dxy + 36 -0.555931 1 Xe dxz 38 0.554842 1 Xe dyz + 34 -0.413632 1 Xe dxx 37 -0.413127 1 Xe dyy + 33 0.283589 1 Xe dzz 29 0.273683 1 Xe dxy + 30 -0.190691 1 Xe dxz 32 0.190318 1 Xe dyz + Vector 33 Occ=0.000000D+00 E= 3.076369D-01 - MO Center= 8.7D-18, -1.0D-15, -7.1D-16, r^2= 1.9D+00 + MO Center= -1.2D-14, 1.2D-14, 2.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.876166 1 Xe dyy 39 -0.823700 1 Xe dzz - 38 -0.472185 1 Xe dyz 36 -0.304362 1 Xe dxz - 31 0.300536 1 Xe dyy 35 -0.301189 1 Xe dxy - 33 -0.282539 1 Xe dzz 32 -0.161965 1 Xe dyz - + 36 1.159419 1 Xe dxz 38 -1.158857 1 Xe dyz + 30 0.397695 1 Xe dxz 32 -0.397503 1 Xe dyz + 39 0.396073 1 Xe dzz 35 0.382475 1 Xe dxy + 34 -0.197624 1 Xe dxx 37 -0.198449 1 Xe dyy + Vector 34 Occ=0.000000D+00 E= 3.076369D-01 - MO Center= -8.8D-16, -6.6D-16, 1.7D-15, r^2= 1.9D+00 + MO Center= 1.5D-14, 1.5D-14, 1.2D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.322509 1 Xe dyz 36 0.871234 1 Xe dxz - 35 0.558012 1 Xe dxy 32 0.453637 1 Xe dyz - 37 0.401935 1 Xe dyy 30 0.298844 1 Xe dxz - 39 -0.201759 1 Xe dzz 34 -0.200176 1 Xe dxx - 29 0.191405 1 Xe dxy 26 -0.162030 1 Xe dyz - + 36 1.258396 1 Xe dxz 38 1.259078 1 Xe dyz + 30 0.431646 1 Xe dxz 32 0.431880 1 Xe dyz + 34 -0.183944 1 Xe dxx 37 0.183853 1 Xe dyy + 24 -0.154175 1 Xe dxz 26 -0.154259 1 Xe dyz + Vector 35 Occ=0.000000D+00 E= 3.076369D-01 - MO Center= 1.8D-15, -8.5D-16, -1.1D-16, r^2= 1.9D+00 + MO Center= 2.2D-14, 1.8D-14, 4.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.540816 1 Xe dxz 38 -0.907425 1 Xe dyz - 30 0.528519 1 Xe dxz 32 -0.311258 1 Xe dyz - 35 -0.297233 1 Xe dxy 24 -0.188776 1 Xe dxz - + 34 0.889364 1 Xe dxx 37 -0.890753 1 Xe dyy + 28 0.305063 1 Xe dxx 31 -0.305540 1 Xe dyy + 38 0.260837 1 Xe dyz 36 0.259306 1 Xe dxz + Vector 36 Occ=0.000000D+00 E= 3.076369D-01 - MO Center= 9.3D-16, 1.5D-16, -3.7D-16, r^2= 1.9D+00 + MO Center= 1.9D-14, 1.4D-14, -5.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.093424 1 Xe dxy 34 0.806015 1 Xe dxx - 39 -0.510062 1 Xe dzz 29 0.375058 1 Xe dxy - 38 -0.297582 1 Xe dyz 37 -0.295953 1 Xe dyy - 28 0.276473 1 Xe dxx 33 -0.174958 1 Xe dzz - 36 0.158614 1 Xe dxz - + 35 1.587828 1 Xe dxy 29 0.544645 1 Xe dxy + 39 -0.510847 1 Xe dzz 34 0.257723 1 Xe dxx + 37 0.253124 1 Xe dyy 23 -0.194536 1 Xe dxy + 33 -0.175227 1 Xe dzz + Vector 37 Occ=0.000000D+00 E= 1.150627D+00 - MO Center= -3.4D-16, 3.7D-16, -1.5D-15, r^2= 2.8D+00 + MO Center= 7.1D-13, 7.1D-13, -1.3D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.825708 1 Xe s 34 -2.747734 1 Xe dxx @@ -6090,22 +8216,125 @@ set dft:direct F 28 1.508775 1 Xe dxx 31 1.508775 1 Xe dyy 33 1.508775 1 Xe dzz 5 -1.350551 1 Xe s 4 1.260453 1 Xe s 2 -0.153746 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.11E-4 3.12E-4 3.14E-4 5.23E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.14 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 0.78 0.78 0.79 0.79 0.79 0.79 0.13 0.0 0.0 0.0 +dft:xcrho 48 61 72 8.30E-2 8.70E-2 9.50E-2 8.45E-2 8.72E-2 9.12E-2 1.27E-3 0.0 0.0 0.0 +dft:tabcd 48 61 70 0.12 0.12 0.12 0.12 0.12 0.13 1.82E-3 0.0 0.0 0.0 +dft:ebf 48 61 72 6.00E-2 6.22E-2 6.50E-2 5.80E-2 6.02E-2 6.40E-2 8.89E-4 0.0 0.0 0.0 +dft:excf 48 61 70 5.00E-3 6.00E-3 7.00E-3 4.92E-3 5.23E-3 5.47E-3 7.82E-5 0.0 0.0 0.0 +dft:diag 7 7 7 2.00E-3 2.00E-3 2.00E-3 1.87E-3 1.87E-3 1.87E-3 2.68E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.82E-5 5.08E-5 5.39E-5 8.98E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 0.0 0.0 0.0 9.98E-4 9.99E-4 1.00E-3 1.67E-4 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.00E-3 2.00E-3 3.22E-3 3.22E-3 3.23E-3 5.38E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.78 0.78 0.79 0.79 0.79 0.79 0.13 0.0 0.0 0.0 +dft:dgemm 49 49 49 3.00E-3 3.00E-3 3.00E-3 2.93E-3 3.00E-3 3.02E-3 6.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.75E-3 5.00E-3 5.96E-3 5.98E-3 5.98E-3 5.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.94 0.96 0.97 0.97 0.97 0.97 0.97 0.0 0.0 0.0 +dft:total 1 1 1 0.96 0.98 0.99 1.00 1.00 1.00 1.00 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.40D+02 + with a timing overhead of 1.70D-04s - Task times cpu: 14.0s wall: 14.0s - - + Task times cpu: 1.0s wall: 1.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F T T F 0.000000 1.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6123,12 +8352,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA11 gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -6140,7 +8368,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6155,7 +8383,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6164,17 +8392,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA11 Exchange (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -6183,128 +8406,137 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 17.8 + Time prior to 1st pass: 17.8 - Time after variat. SCF: 139.3 - Time prior to 1st pass: 139.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7227.7895012746 -7.23D+03 1.62D-02 7.37D+00 141.3 - d= 0,ls=0.0,diis 2 -7227.8005218769 -1.10D-02 4.60D-03 3.75D-03 143.3 - d= 0,ls=0.0,diis 3 -7227.8005500737 -2.82D-05 2.03D-03 6.99D-04 145.4 - d= 0,ls=0.0,diis 4 -7227.8006534180 -1.03D-04 4.36D-04 4.27D-05 147.4 - d= 0,ls=0.0,diis 5 -7227.8006611991 -7.78D-06 1.43D-05 3.70D-08 149.4 - d= 0,ls=0.0,diis 6 -7227.8006612086 -9.53D-09 1.22D-06 1.14D-10 151.4 + d= 0,ls=0.0,diis 1 -7227.7894961636 -7.23D+03 1.62D-02 7.37D+00 17.9 + d= 0,ls=0.0,diis 2 -7227.8005158797 -1.10D-02 4.60D-03 3.75D-03 18.1 + d= 0,ls=0.0,diis 3 -7227.8005500427 -3.42D-05 2.03D-03 6.99D-04 18.2 + d= 0,ls=0.0,diis 4 -7227.8006534158 -1.03D-04 4.36D-04 4.27D-05 18.3 + d= 0,ls=0.0,diis 5 -7227.8006611984 -7.78D-06 1.40D-05 3.55D-08 18.5 + d= 0,ls=0.0,diis 6 -7227.8006612076 -9.18D-09 1.27D-06 1.30D-10 18.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7227.800661208602 - One electron energy = -9929.367150671496 - Coulomb energy = 2876.886611062762 - Exchange-Corr. energy = -175.320121599868 + Total DFT energy = -7227.800661207612 + One electron energy = -9929.367135227225 + Coulomb energy = 2876.886595210079 + Exchange-Corr. energy = -175.320121190466 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000043875 - Total iterative time = 12.1s - + Total iterative time = 0.8s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.042419D+00 - MO Center= -2.1D-16, -3.9D-17, 9.9D-16, r^2= 1.9D-01 + MO Center= -3.2D-16, 8.1D-16, 1.4D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.080374 1 Xe pz 12 0.666297 1 Xe pz - 14 0.354431 1 Xe py 13 0.341386 1 Xe px - 11 0.218588 1 Xe py 10 0.210543 1 Xe px - 9 -0.195618 1 Xe pz - + 14 1.150152 1 Xe py 11 0.709332 1 Xe py + 13 0.215546 1 Xe px 8 -0.208252 1 Xe py + 15 0.200160 1 Xe pz + Vector 18 Occ=2.000000D+00 E=-5.042419D+00 - MO Center= 2.9D-16, 6.0D-16, 6.6D-17, r^2= 1.9D-01 + MO Center= 4.8D-16, -2.4D-16, -2.6D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.129651 1 Xe py 11 0.696688 1 Xe py - 15 -0.364549 1 Xe pz 12 -0.224828 1 Xe pz - 8 -0.204540 1 Xe py - + 13 1.134256 1 Xe px 10 0.699528 1 Xe px + 15 -0.312778 1 Xe pz 7 -0.205374 1 Xe px + 12 -0.192899 1 Xe pz 14 -0.158134 1 Xe py + Vector 19 Occ=2.000000D+00 E=-2.257558D+00 - MO Center= -3.2D-16, 1.2D-16, -2.1D-16, r^2= 2.5D-01 + MO Center= -4.8D-16, 1.7D-16, -4.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.459199 1 Xe dxy 32 1.142048 1 Xe dyz - 23 -0.586048 1 Xe dxy 26 -0.458673 1 Xe dyz - 30 0.207215 1 Xe dxz - + 33 1.055200 1 Xe dzz 28 -0.707280 1 Xe dxx + 27 -0.423792 1 Xe dzz 31 -0.347919 1 Xe dyy + 22 0.284060 1 Xe dxx + Vector 20 Occ=2.000000D+00 E=-2.257558D+00 - MO Center= -4.9D-17, 5.2D-16, 4.3D-17, r^2= 2.5D-01 + MO Center= 5.5D-16, -3.8D-16, 4.5D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.455548 1 Xe dyz 29 -1.157902 1 Xe dxy - 26 -0.584582 1 Xe dyz 23 0.465040 1 Xe dxy - + 31 1.017567 1 Xe dyy 28 -0.811461 1 Xe dxx + 25 -0.408678 1 Xe dyy 22 0.325901 1 Xe dxx + 33 -0.206106 1 Xe dzz + Vector 21 Occ=2.000000D+00 E=-2.257558D+00 - MO Center= -2.7D-17, 8.8D-18, -1.5D-17, r^2= 2.5D-01 + MO Center= 8.8D-17, -2.3D-16, 1.9D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.847774 1 Xe dxz 24 -0.742108 1 Xe dxz - 32 -0.234978 1 Xe dyz - + 29 1.845127 1 Xe dxy 23 -0.741045 1 Xe dxy + 30 -0.253158 1 Xe dxz + Vector 22 Occ=2.000000D+00 E=-2.257558D+00 - MO Center= 6.8D-16, 9.3D-17, -2.5D-16, r^2= 2.5D-01 + MO Center= -3.3D-16, 1.7D-16, 5.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.072175 1 Xe dxx 31 -0.620129 1 Xe dyy - 33 -0.452046 1 Xe dzz 22 -0.430610 1 Xe dxx - 25 0.249058 1 Xe dyy 27 0.181552 1 Xe dzz - + 30 1.679975 1 Xe dxz 32 -0.780216 1 Xe dyz + 24 -0.674716 1 Xe dxz 26 0.313353 1 Xe dyz + 29 0.194713 1 Xe dxy + Vector 23 Occ=2.000000D+00 E=-2.257558D+00 - MO Center= 3.9D-17, -1.2D-16, -5.0D-16, r^2= 2.5D-01 + MO Center= -4.0D-18, -7.3D-17, 1.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.976920 1 Xe dzz 31 -0.879547 1 Xe dyy - 27 -0.392353 1 Xe dzz 25 0.353246 1 Xe dyy - + 32 1.691630 1 Xe dyz 30 0.761389 1 Xe dxz + 26 -0.679397 1 Xe dyz 24 -0.305791 1 Xe dxz + 29 0.184564 1 Xe dxy + Vector 24 Occ=2.000000D+00 E=-6.392588D-01 - MO Center= -6.6D-16, -3.1D-16, 8.5D-16, r^2= 1.2D+00 + MO Center= -1.1D-15, -1.1D-15, 5.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.708324 1 Xe s 4 0.631851 1 Xe s 6 -0.494000 1 Xe s 3 -0.291858 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-2.757085D-01 - MO Center= -4.8D-16, -7.1D-16, -1.9D-15, r^2= 1.8D+00 + MO Center= -4.9D-16, 1.8D-15, -6.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.912904 1 Xe pz 15 0.550605 1 Xe pz - 21 0.266200 1 Xe pz 12 0.249781 1 Xe pz - + 17 0.862238 1 Xe py 14 0.520047 1 Xe py + 16 0.301398 1 Xe px 20 0.251426 1 Xe py + 11 0.235918 1 Xe py 13 0.181784 1 Xe px + Vector 26 Occ=2.000000D+00 E=-2.757085D-01 - MO Center= 5.1D-15, 1.3D-15, -5.9D-16, r^2= 1.8D+00 + MO Center= -4.3D-16, 1.1D-15, -2.5D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.912379 1 Xe px 13 0.550288 1 Xe px - 19 0.266047 1 Xe px 10 0.249637 1 Xe px - + 18 0.895364 1 Xe pz 15 0.540026 1 Xe pz + 21 0.261085 1 Xe pz 12 0.244982 1 Xe pz + 16 -0.187522 1 Xe px + Vector 27 Occ=2.000000D+00 E=-2.757085D-01 - MO Center= 1.7D-15, -1.9D-15, -1.9D-15, r^2= 1.8D+00 + MO Center= 7.8D-16, -6.9D-16, 1.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.913325 1 Xe py 14 0.550859 1 Xe py - 20 0.266323 1 Xe py 11 0.249896 1 Xe py - + 16 0.843192 1 Xe px 13 0.508560 1 Xe px + 17 -0.305590 1 Xe py 19 0.245872 1 Xe px + 10 0.230707 1 Xe px 14 -0.184312 1 Xe py + 18 0.180609 1 Xe pz + Vector 28 Occ=0.000000D+00 E= 1.266695D-01 - MO Center= 1.7D-14, 1.5D-14, -1.3D-14, r^2= 4.3D+00 + MO Center= -8.7D-14, 2.5D-14, 2.7D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.252859 1 Xe s 5 1.608193 1 Xe s @@ -6312,82 +8544,76 @@ set dft:direct F 39 -1.381227 1 Xe dzz 4 0.964778 1 Xe s 28 0.824636 1 Xe dxx 31 0.824636 1 Xe dyy 33 0.824636 1 Xe dzz 3 -0.391014 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 1.729002D-01 - MO Center= 8.9D-16, -2.2D-15, 9.1D-15, r^2= 4.9D+00 + MO Center= -1.4D-15, -1.5D-14, -2.0D-15, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.264030 1 Xe px 16 1.172719 1 Xe px - 13 0.478493 1 Xe px 21 0.414223 1 Xe pz - 18 -0.384300 1 Xe pz 10 0.205844 1 Xe px - 15 -0.156802 1 Xe pz - + 20 -1.315419 1 Xe py 17 1.220395 1 Xe py + 14 0.497946 1 Xe py 11 0.214213 1 Xe py + 21 -0.164338 1 Xe pz 18 0.152466 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 1.729002D-01 - MO Center= 6.1D-15, -9.7D-16, 1.1D-14, r^2= 4.9D+00 + MO Center= 5.1D-14, -9.5D-16, -4.2D-14, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.180521 1 Xe pz 18 1.095242 1 Xe pz - 20 0.455378 1 Xe py 15 0.446881 1 Xe pz - 17 -0.422482 1 Xe py 19 -0.421300 1 Xe px - 16 0.390866 1 Xe px 12 0.192245 1 Xe pz - 14 -0.172381 1 Xe py 13 0.159481 1 Xe px - + 19 -1.032863 1 Xe px 16 0.958251 1 Xe px + 21 0.843569 1 Xe pz 18 -0.782631 1 Xe pz + 13 0.390985 1 Xe px 15 -0.319329 1 Xe pz + 10 0.168199 1 Xe px + Vector 31 Occ=0.000000D+00 E= 1.729002D-01 - MO Center= 1.7D-15, -2.2D-14, -1.6D-15, r^2= 4.9D+00 + MO Center= 3.4D-14, -9.4D-15, 4.4D-14, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.249793 1 Xe py 17 1.159510 1 Xe py - 14 0.473103 1 Xe py 21 -0.461825 1 Xe pz - 18 0.428463 1 Xe pz 11 0.203526 1 Xe py - 15 0.174822 1 Xe pz - + 21 -1.019743 1 Xe pz 18 0.946079 1 Xe pz + 19 -0.830980 1 Xe px 16 0.770952 1 Xe px + 15 0.386019 1 Xe pz 13 0.314564 1 Xe px + 20 0.219290 1 Xe py 17 -0.203449 1 Xe py + 12 0.166063 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 3.048365D-01 - MO Center= 1.7D-15, 6.5D-15, -7.2D-16, r^2= 1.9D+00 + MO Center= 1.9D-16, -9.8D-16, 4.8D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.462697 1 Xe dxy 37 0.514672 1 Xe dyy - 29 0.502896 1 Xe dxy 38 0.489015 1 Xe dyz - 39 -0.336601 1 Xe dzz 36 -0.325003 1 Xe dxz - 23 -0.179760 1 Xe dxy 34 -0.178070 1 Xe dxx - 31 0.176951 1 Xe dyy 32 0.168130 1 Xe dyz - + 37 1.026675 1 Xe dyy 39 -0.671027 1 Xe dzz + 34 -0.355648 1 Xe dxx 31 0.352985 1 Xe dyy + 33 -0.230709 1 Xe dzz 35 0.196394 1 Xe dxy + Vector 33 Occ=0.000000D+00 E= 3.048365D-01 - MO Center= 4.0D-16, 1.3D-16, 4.4D-16, r^2= 1.9D+00 + MO Center= 1.6D-15, -4.1D-16, 2.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.754280 1 Xe dxz 30 0.603146 1 Xe dxz - 35 0.369597 1 Xe dxy 38 0.274326 1 Xe dyz - 24 -0.215594 1 Xe dxz - + 34 0.958063 1 Xe dxx 39 -0.802113 1 Xe dzz + 35 -0.344683 1 Xe dxy 28 0.329396 1 Xe dxx + 33 -0.275778 1 Xe dzz 37 -0.155950 1 Xe dyy + Vector 34 Occ=0.000000D+00 E= 3.048365D-01 - MO Center= 4.8D-16, -8.3D-16, -1.4D-15, r^2= 1.9D+00 + MO Center= 4.7D-16, 1.3D-15, 5.7D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.723497 1 Xe dyz 32 0.592562 1 Xe dyz - 35 -0.428423 1 Xe dxy 26 -0.211811 1 Xe dyz - 36 -0.202063 1 Xe dxz 37 -0.165714 1 Xe dyy - 39 0.164766 1 Xe dzz - + 35 1.742093 1 Xe dxy 29 0.598956 1 Xe dxy + 38 -0.346677 1 Xe dyz 23 -0.214097 1 Xe dxy + 34 0.210523 1 Xe dxx + Vector 35 Occ=0.000000D+00 E= 3.048365D-01 - MO Center= -1.1D-15, 2.4D-15, -2.7D-15, r^2= 1.9D+00 + MO Center= 1.8D-16, -4.9D-16, 8.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.853966 1 Xe dzz 35 0.840891 1 Xe dxy - 37 -0.711514 1 Xe dyy 33 0.293605 1 Xe dzz - 29 0.289110 1 Xe dxy 36 -0.265409 1 Xe dxz - 31 -0.244628 1 Xe dyy - + 38 1.771400 1 Xe dyz 32 0.609032 1 Xe dyz + 35 0.298447 1 Xe dxy 26 -0.217699 1 Xe dyz + 36 0.196658 1 Xe dxz + Vector 36 Occ=0.000000D+00 E= 3.048365D-01 - MO Center= -3.3D-14, 5.5D-15, 3.6D-15, r^2= 1.9D+00 + MO Center= 1.1D-15, -9.7D-17, -1.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.024370 1 Xe dxx 37 -0.546721 1 Xe dyy - 39 -0.477649 1 Xe dzz 35 0.370553 1 Xe dxy - 28 0.352193 1 Xe dxx 31 -0.187970 1 Xe dyy - 33 -0.164223 1 Xe dzz - + 36 1.802909 1 Xe dxz 30 0.619866 1 Xe dxz + 24 -0.221571 1 Xe dxz 38 -0.175227 1 Xe dyz + 35 -0.150670 1 Xe dxy + Vector 37 Occ=0.000000D+00 E= 1.069221D+00 - MO Center= 2.2D-16, -1.4D-15, -1.0D-15, r^2= 2.7D+00 + MO Center= 1.7D-16, -2.2D-16, -4.5D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.625048 1 Xe s 34 -2.714094 1 Xe dxx @@ -6395,22 +8621,125 @@ set dft:direct F 28 1.568100 1 Xe dxx 31 1.568100 1 Xe dyy 33 1.568100 1 Xe dzz 5 -1.490420 1 Xe s 4 1.397776 1 Xe s 2 -0.150176 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.13E-4 3.15E-4 3.17E-4 5.28E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 0.78 0.79 0.79 0.79 0.79 0.79 0.13 0.0 0.0 0.0 +dft:xcrho 48 61 72 8.50E-2 8.72E-2 9.20E-2 8.45E-2 8.77E-2 9.17E-2 1.27E-3 0.0 0.0 0.0 +dft:tabcd 48 61 70 0.11 0.12 0.13 0.12 0.12 0.13 1.83E-3 0.0 0.0 0.0 +dft:ebf 48 61 72 5.80E-2 6.02E-2 6.20E-2 5.81E-2 6.01E-2 6.34E-2 8.80E-4 0.0 0.0 0.0 +dft:excf 48 61 70 3.00E-3 6.50E-3 8.00E-3 4.88E-3 5.23E-3 5.44E-3 7.78E-5 0.0 0.0 0.0 +dft:diag 7 7 7 2.00E-3 2.75E-3 3.00E-3 1.78E-3 1.78E-3 1.79E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.72E-5 5.19E-5 5.60E-5 9.34E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 0.0 7.50E-4 1.00E-3 1.00E-3 1.01E-3 1.01E-3 1.68E-4 0.0 0.0 0.0 +dft:diis 6 6 6 1.00E-3 2.50E-3 3.00E-3 3.23E-3 3.23E-3 3.24E-3 5.39E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.78 0.79 0.79 0.79 0.79 0.79 0.13 0.0 0.0 0.0 +dft:dgemm 49 49 49 1.00E-3 1.75E-3 2.00E-3 2.94E-3 3.00E-3 3.02E-3 6.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 5.50E-3 6.00E-3 5.86E-3 5.88E-3 5.88E-3 5.88E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.96 0.96 0.97 0.97 0.97 0.97 0.97 0.0 0.0 0.0 +dft:total 1 1 1 0.99 0.99 1.0 1.00 1.00 1.00 1.00 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.40D+02 + with a timing overhead of 1.36D-04s - Task times cpu: 14.0s wall: 14.0s - - + Task times cpu: 1.0s wall: 1.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.401500 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F T T F 0.000000 1.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6428,12 +8757,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.402 + SOGGA11-X gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -6445,7 +8774,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6460,7 +8789,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6469,18 +8798,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.40150000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X Exchange (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -6489,133 +8812,138 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 18.8 + Time prior to 1st pass: 18.8 - Time after variat. SCF: 153.3 - Time prior to 1st pass: 153.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7228.1550902253 -7.23D+03 9.40D-03 3.56D+00 155.6 - d= 0,ls=0.0,diis 2 -7228.1591896842 -4.10D-03 1.48D-03 7.85D-04 157.9 - d= 0,ls=0.0,diis 3 -7228.1592251983 -3.55D-05 4.78D-04 6.35D-05 160.2 - d= 0,ls=0.0,diis 4 -7228.1592334494 -8.25D-06 8.49D-05 2.51D-06 162.5 - d= 0,ls=0.0,diis 5 -7228.1592337875 -3.38D-07 3.65D-06 1.75D-09 164.8 + d= 0,ls=0.0,diis 1 -7228.1550902246 -7.23D+03 9.40D-03 3.56D+00 19.0 + d= 0,ls=0.0,diis 2 -7228.1591896830 -4.10D-03 1.48D-03 7.85D-04 19.1 + d= 0,ls=0.0,diis 3 -7228.1592251977 -3.55D-05 4.78D-04 6.35D-05 19.3 + d= 0,ls=0.0,diis 4 -7228.1592334487 -8.25D-06 8.49D-05 2.51D-06 19.4 + d= 0,ls=0.0,diis 5 -7228.1592337867 -3.38D-07 3.65D-06 1.75D-09 19.5 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7228.159233787463 - One electron energy = -9929.848142468094 - Coulomb energy = 2877.397357333638 - Exchange-Corr. energy = -175.708448653007 + Total DFT energy = -7228.159233786730 + One electron energy = -9929.848142590859 + Coulomb energy = 2877.397357460562 + Exchange-Corr. energy = -175.708448656432 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000041246 - Total iterative time = 11.6s - + Total iterative time = 0.7s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.431838D+00 - MO Center= 4.8D-16, 1.9D-16, 3.6D-16, r^2= 1.9D-01 + MO Center= 1.3D-12, 1.3D-12, 6.6D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.153013 1 Xe pz 12 0.709232 1 Xe pz - 13 -0.286722 1 Xe px 9 -0.208042 1 Xe pz - 10 -0.176366 1 Xe px - + 15 1.188695 1 Xe pz 12 0.731180 1 Xe pz + 9 -0.214480 1 Xe pz + Vector 18 Occ=2.000000D+00 E=-5.431838D+00 - MO Center= 4.8D-16, 5.6D-16, -1.3D-16, r^2= 1.9D-01 + MO Center= 1.3D-12, 1.3D-12, -2.0D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.176662 1 Xe py 11 0.723778 1 Xe py - 8 -0.212309 1 Xe py 13 0.168674 1 Xe px - + 13 0.844222 1 Xe px 14 -0.836831 1 Xe py + 10 0.519291 1 Xe px 11 -0.514744 1 Xe py + 7 -0.152326 1 Xe px 8 0.150992 1 Xe py + Vector 19 Occ=2.000000D+00 E=-2.468588D+00 - MO Center= -3.0D-16, 5.7D-18, 1.2D-16, r^2= 2.5D-01 + MO Center= -1.6D-12, -1.6D-12, -1.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.792271 1 Xe dxz 24 -0.716986 1 Xe dxz - 29 0.442065 1 Xe dxy 32 0.274432 1 Xe dyz - 23 -0.176845 1 Xe dxy - + 29 1.595192 1 Xe dxy 23 -0.638146 1 Xe dxy + 33 -0.559269 1 Xe dzz 31 0.286236 1 Xe dyy + 28 0.273033 1 Xe dxx 27 0.223732 1 Xe dzz + Vector 20 Occ=2.000000D+00 E=-2.468588D+00 - MO Center= -4.8D-16, 1.5D-17, -4.5D-17, r^2= 2.5D-01 + MO Center= -1.2D-12, -1.2D-12, 5.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.752336 1 Xe dxy 23 -0.701011 1 Xe dxy - 30 -0.494736 1 Xe dxz 32 0.409024 1 Xe dyz - 24 0.197916 1 Xe dxz 26 -0.163627 1 Xe dyz - + 32 1.324848 1 Xe dyz 30 1.314508 1 Xe dxz + 26 -0.529997 1 Xe dyz 24 -0.525860 1 Xe dxz + Vector 21 Occ=2.000000D+00 E=-2.468588D+00 - MO Center= -3.8D-17, -4.6D-17, 1.3D-16, r^2= 2.5D-01 + MO Center= -1.2D-12, -1.2D-12, -6.8D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.665172 1 Xe dyz 26 -0.666141 1 Xe dyz - 29 -0.436838 1 Xe dxy 33 0.375698 1 Xe dzz - 31 -0.325461 1 Xe dyy 23 0.174754 1 Xe dxy - 27 -0.150296 1 Xe dzz - + 28 0.933094 1 Xe dxx 31 -0.933163 1 Xe dyy + 22 -0.373278 1 Xe dxx 25 0.373306 1 Xe dyy + Vector 22 Occ=2.000000D+00 E=-2.468588D+00 - MO Center= -1.4D-17, -2.1D-18, 6.6D-17, r^2= 2.5D-01 + MO Center= -2.4D-15, 1.7D-15, -7.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.940451 1 Xe dyy 33 -0.772659 1 Xe dzz - 32 0.659550 1 Xe dyz 25 -0.376221 1 Xe dyy - 27 0.309097 1 Xe dzz 26 -0.263849 1 Xe dyz - 28 -0.167791 1 Xe dxx 29 -0.154203 1 Xe dxy - + 30 0.970347 1 Xe dxz 32 -0.962748 1 Xe dyz + 29 -0.659520 1 Xe dxy 33 -0.627084 1 Xe dzz + 24 -0.388181 1 Xe dxz 26 0.385141 1 Xe dyz + 28 0.316318 1 Xe dxx 31 0.310766 1 Xe dyy + 23 0.263836 1 Xe dxy 27 0.250861 1 Xe dzz + Vector 23 Occ=2.000000D+00 E=-2.468588D+00 - MO Center= 2.8D-17, 1.2D-16, -1.3D-16, r^2= 2.5D-01 + MO Center= -3.8D-15, 2.9D-15, 1.9D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.063178 1 Xe dxx 33 -0.650195 1 Xe dzz - 22 -0.425317 1 Xe dxx 31 -0.412984 1 Xe dyy - 27 0.260106 1 Xe dzz 32 0.180937 1 Xe dyz - 25 0.165211 1 Xe dyy - + 30 0.902027 1 Xe dxz 32 -0.895013 1 Xe dyz + 29 0.709446 1 Xe dxy 33 0.674564 1 Xe dzz + 24 -0.360850 1 Xe dxz 26 0.358044 1 Xe dyz + 28 -0.340270 1 Xe dxx 31 -0.334293 1 Xe dyy + 23 -0.283809 1 Xe dxy 27 -0.269855 1 Xe dzz + Vector 24 Occ=2.000000D+00 E=-7.603402D-01 - MO Center= 1.3D-15, -5.8D-17, -7.1D-16, r^2= 1.2D+00 + MO Center= 1.6D-12, 1.7D-12, -1.2D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.697157 1 Xe s 4 0.571069 1 Xe s 6 -0.511859 1 Xe s 3 -0.282538 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-3.472615D-01 - MO Center= -1.0D-15, 1.0D-15, -7.8D-16, r^2= 1.8D+00 + MO Center= -3.1D-12, -2.8D-12, -6.7D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.870824 1 Xe px 13 0.522199 1 Xe px - 18 -0.303214 1 Xe pz 19 0.244218 1 Xe px - 10 0.235942 1 Xe px 15 -0.181826 1 Xe pz - + 17 -0.657170 1 Xe py 16 0.647204 1 Xe px + 14 -0.394079 1 Xe py 13 0.388103 1 Xe px + 20 -0.184300 1 Xe py 19 0.181505 1 Xe px + 11 -0.178054 1 Xe py 10 0.175354 1 Xe px + Vector 26 Occ=2.000000D+00 E=-3.472615D-01 - MO Center= 4.9D-16, 7.5D-16, 1.2D-16, r^2= 1.8D+00 + MO Center= -2.6D-12, -2.6D-12, 7.8D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.867753 1 Xe pz 15 0.520358 1 Xe pz - 16 0.299933 1 Xe px 21 0.243357 1 Xe pz - 12 0.235110 1 Xe pz 13 0.179858 1 Xe px - + 18 0.922359 1 Xe pz 15 0.553103 1 Xe pz + 21 0.258671 1 Xe pz 12 0.249905 1 Xe pz + Vector 27 Occ=2.000000D+00 E=-3.472615D-01 - MO Center= 2.9D-15, -3.4D-15, -2.5D-15, r^2= 1.8D+00 + MO Center= 5.8D-12, 5.8D-12, -1.1D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.917867 1 Xe py 14 0.550409 1 Xe py - 20 0.257411 1 Xe py 11 0.248687 1 Xe py - + 16 0.657171 1 Xe px 17 0.647205 1 Xe py + 13 0.394080 1 Xe px 14 0.388104 1 Xe py + 19 0.184300 1 Xe px 20 0.181505 1 Xe py + 10 0.178054 1 Xe px 11 0.175354 1 Xe py + Vector 28 Occ=0.000000D+00 E= 1.959390D-01 - MO Center= 1.4D-13, 2.1D-15, -3.2D-14, r^2= 4.3D+00 + MO Center= -1.9D-09, -1.9D-09, -1.7D-13, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.120247 1 Xe s 5 1.703653 1 Xe s @@ -6623,83 +8951,75 @@ set dft:direct F 39 -1.313467 1 Xe dzz 4 0.789742 1 Xe s 28 0.712757 1 Xe dxx 31 0.712757 1 Xe dyy 33 0.712757 1 Xe dzz 3 -0.389389 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.468236D-01 - MO Center= -1.0D-14, 5.0D-14, 5.2D-14, r^2= 5.0D+00 + MO Center= -2.7D-10, 3.9D-10, -1.5D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.134126 1 Xe pz 18 1.046206 1 Xe pz - 20 -0.633979 1 Xe py 17 0.584831 1 Xe py - 15 0.424676 1 Xe pz 19 0.307534 1 Xe px - 16 -0.283694 1 Xe px 14 0.237395 1 Xe py - 12 0.181917 1 Xe pz - + 20 -1.107919 1 Xe py 17 1.022030 1 Xe py + 19 0.745162 1 Xe px 16 -0.687395 1 Xe px + 14 0.414863 1 Xe py 13 -0.279027 1 Xe px + 11 0.177713 1 Xe py + Vector 30 Occ=0.000000D+00 E= 2.468236D-01 - MO Center= -2.6D-14, 3.7D-14, -6.8D-15, r^2= 5.0D+00 + MO Center= -3.4D-12, -3.5D-12, 1.8D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -0.979403 1 Xe py 17 0.903477 1 Xe py - 21 0.703073 1 Xe pz 18 -0.648569 1 Xe pz - 19 0.573767 1 Xe px 16 -0.529287 1 Xe px - 14 0.366740 1 Xe py 15 -0.263267 1 Xe pz - 13 -0.214848 1 Xe px 11 0.157099 1 Xe py - + 21 -1.335196 1 Xe pz 18 1.231689 1 Xe pz + 15 0.499967 1 Xe pz 12 0.214169 1 Xe pz + Vector 31 Occ=0.000000D+00 E= 2.468236D-01 - MO Center= -5.7D-14, -4.4D-14, -2.3D-14, r^2= 5.0D+00 + MO Center= 2.1D-09, 1.4D-09, 2.1D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.165746 1 Xe px 16 1.075374 1 Xe px - 20 -0.649300 1 Xe py 17 0.598965 1 Xe py - 13 0.436516 1 Xe px 14 0.243132 1 Xe py - 10 0.186989 1 Xe px - + 19 -1.107919 1 Xe px 16 1.022030 1 Xe px + 20 -0.745162 1 Xe py 17 0.687395 1 Xe py + 13 0.414863 1 Xe px 14 0.279027 1 Xe py + 10 0.177713 1 Xe px + Vector 32 Occ=0.000000D+00 E= 3.769252D-01 - MO Center= 4.2D-15, -2.2D-14, -6.1D-16, r^2= 1.9D+00 + MO Center= 8.5D-12, 8.6D-12, 5.1D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.757149 1 Xe dxy 29 0.600440 1 Xe dxy - 38 0.421416 1 Xe dyz 23 -0.213722 1 Xe dxy - + 35 1.556166 1 Xe dxy 39 -0.542019 1 Xe dzz + 29 0.531761 1 Xe dxy 37 0.288542 1 Xe dyy + 34 0.253477 1 Xe dxx 23 -0.189276 1 Xe dxy + 33 -0.185215 1 Xe dzz + Vector 33 Occ=0.000000D+00 E= 3.769252D-01 - MO Center= 8.2D-15, -5.0D-16, -1.2D-14, r^2= 1.9D+00 + MO Center= 5.9D-12, 6.0D-12, -2.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.438999 1 Xe dyz 36 -0.686077 1 Xe dxz - 32 0.491724 1 Xe dyz 34 0.465348 1 Xe dxx - 39 -0.354405 1 Xe dzz 30 -0.234441 1 Xe dxz - 35 -0.232154 1 Xe dxy 26 -0.175025 1 Xe dyz - 28 0.159015 1 Xe dxx - + 38 1.299624 1 Xe dyz 36 1.270844 1 Xe dxz + 32 0.444098 1 Xe dyz 30 0.434264 1 Xe dxz + 26 -0.158073 1 Xe dyz 24 -0.154572 1 Xe dxz + Vector 34 Occ=0.000000D+00 E= 3.769252D-01 - MO Center= -2.3D-15, -4.0D-16, 5.6D-15, r^2= 1.9D+00 + MO Center= 5.9D-12, 5.9D-12, -3.4D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.558427 1 Xe dxz 30 0.532534 1 Xe dxz - 34 0.493900 1 Xe dxx 39 -0.405533 1 Xe dzz - 38 0.203518 1 Xe dyz 24 -0.189551 1 Xe dxz - 28 0.168772 1 Xe dxx - + 34 0.908484 1 Xe dxx 37 -0.908758 1 Xe dyy + 28 0.310440 1 Xe dxx 31 -0.310534 1 Xe dyy + Vector 35 Occ=0.000000D+00 E= 3.769252D-01 - MO Center= -3.8D-14, -1.5D-14, 1.4D-14, r^2= 1.9D+00 + MO Center= 6.7D-14, -5.8D-14, 4.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.972960 1 Xe dyz 39 0.730530 1 Xe dzz - 36 0.617694 1 Xe dxz 34 -0.611661 1 Xe dxx - 35 -0.363554 1 Xe dxy 32 0.332473 1 Xe dyz - 33 0.249631 1 Xe dzz 30 0.211074 1 Xe dxz - 28 -0.209012 1 Xe dxx - + 35 0.938545 1 Xe dxy 39 0.898672 1 Xe dzz + 34 -0.460187 1 Xe dxx 37 -0.438485 1 Xe dyy + 29 0.320713 1 Xe dxy 33 0.307088 1 Xe dzz + 28 -0.157252 1 Xe dxx + Vector 36 Occ=0.000000D+00 E= 3.769252D-01 - MO Center= -2.1D-14, -6.3D-15, 6.4D-15, r^2= 1.9D+00 + MO Center= 6.3D-14, -6.2D-14, 5.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.031384 1 Xe dyy 39 -0.525112 1 Xe dzz - 34 -0.506272 1 Xe dxx 31 0.352437 1 Xe dyy - 38 0.260494 1 Xe dyz 33 -0.179437 1 Xe dzz - 28 -0.172999 1 Xe dxx 35 -0.169943 1 Xe dxy - + 36 1.299645 1 Xe dxz 38 -1.270864 1 Xe dyz + 30 0.444105 1 Xe dxz 32 -0.434270 1 Xe dyz + 24 -0.158075 1 Xe dxz 26 0.154575 1 Xe dyz + Vector 37 Occ=0.000000D+00 E= 1.242301D+00 - MO Center= -2.7D-16, 6.6D-16, 2.9D-16, r^2= 2.7D+00 + MO Center= 3.3D-11, 3.2D-11, 5.8D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.700497 1 Xe s 34 -2.728234 1 Xe dxx @@ -6707,22 +9027,125 @@ set dft:direct F 28 1.555950 1 Xe dxx 31 1.555950 1 Xe dyy 33 1.555950 1 Xe dzz 5 -1.454449 1 Xe s 4 1.362596 1 Xe s 2 -0.150772 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.61E-4 2.62E-4 2.63E-4 5.26E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.73 0.73 0.73 0.74 0.74 0.74 0.15 0.0 0.0 0.0 +dft:xcrho 40 51 65 6.90E-2 7.35E-2 7.80E-2 7.08E-2 7.26E-2 7.63E-2 1.17E-3 0.0 0.0 0.0 +dft:tabcd 40 51 65 9.60E-2 9.82E-2 0.10 9.82E-2 0.10 0.11 1.63E-3 0.0 0.0 0.0 +dft:ebf 40 51 65 4.70E-2 5.10E-2 5.40E-2 4.88E-2 5.03E-2 5.33E-2 8.20E-4 0.0 0.0 0.0 +dft:excf 40 51 65 4.00E-3 4.75E-3 6.00E-3 4.16E-3 4.35E-3 4.56E-3 7.01E-5 0.0 0.0 0.0 +dft:diag 6 6 6 1.00E-3 1.75E-3 2.00E-3 1.60E-3 1.60E-3 1.60E-3 2.67E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.10E-5 4.32E-5 4.53E-5 9.06E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 3.00E-3 3.00E-3 3.00E-3 8.74E-4 8.75E-4 8.76E-4 1.75E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 2.72E-3 2.72E-3 2.73E-3 5.45E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.73 0.73 0.73 0.74 0.74 0.74 0.15 0.0 0.0 0.0 +dft:dgemm 41 41 41 3.00E-3 3.00E-3 3.00E-3 2.50E-3 2.54E-3 2.56E-3 6.23E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.00E-3 6.00E-3 5.90E-3 5.92E-3 5.92E-3 5.92E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.91 0.91 0.91 0.92 0.92 0.92 0.92 0.0 0.0 0.0 +dft:total 1 1 1 0.93 0.94 0.94 0.95 0.95 0.95 0.95 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.85D+02 + with a timing overhead of 8.55D-05s - Task times cpu: 13.4s wall: 13.4s - - + Task times cpu: 0.9s wall: 1.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F T T F 0.000000 1.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6740,12 +9163,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + RevPBE Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -6757,7 +9179,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6772,7 +9194,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6781,17 +9203,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 revPBE Exchange (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -6800,217 +9217,215 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 19.7 + Time prior to 1st pass: 19.7 - Time after variat. SCF: 166.7 - Time prior to 1st pass: 166.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7230.7060037699 -7.23D+03 1.35D-02 3.48D+00 168.7 - d= 0,ls=0.0,diis 2 -7230.7121305312 -6.13D-03 1.63D-03 1.57D-03 170.7 - d= 0,ls=0.0,diis 3 -7230.7121412102 -1.07D-05 8.09D-04 1.18D-04 172.7 - d= 0,ls=0.0,diis 4 -7230.7121555195 -1.43D-05 2.34D-04 1.60D-05 174.7 - d= 0,ls=0.0,diis 5 -7230.7121582613 -2.74D-06 7.90D-06 1.46D-08 176.8 - d= 0,ls=0.0,diis 6 -7230.7121582647 -3.31D-09 1.34D-08 4.72D-14 178.8 + d= 0,ls=0.0,diis 1 -7230.7060030014 -7.23D+03 1.35D-02 3.48D+00 19.9 + d= 0,ls=0.0,diis 2 -7230.7121296826 -6.13D-03 1.63D-03 1.56D-03 20.0 + d= 0,ls=0.0,diis 3 -7230.7121412048 -1.15D-05 8.09D-04 1.18D-04 20.1 + d= 0,ls=0.0,diis 4 -7230.7121555174 -1.43D-05 2.34D-04 1.60D-05 20.3 + d= 0,ls=0.0,diis 5 -7230.7121582604 -2.74D-06 7.87D-06 1.45D-08 20.4 + d= 0,ls=0.0,diis 6 -7230.7121582638 -3.32D-09 1.56D-08 6.34D-14 20.5 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7230.712158264658 - One electron energy = -9929.978101535504 - Coulomb energy = 2877.526266683569 - Exchange-Corr. energy = -178.260323412722 + Total DFT energy = -7230.712158263756 + One electron energy = -9929.978100761829 + Coulomb energy = 2877.526265889608 + Exchange-Corr. energy = -178.260323391535 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000040971 - Total iterative time = 12.1s - + Total iterative time = 0.8s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.043689D+00 - MO Center= 1.2D-16, -4.0D-16, -3.3D-16, r^2= 1.9D-01 + MO Center= 6.2D-17, -1.0D-17, 9.5D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.175008 1 Xe py 11 0.723778 1 Xe py - 8 -0.212394 1 Xe py 15 -0.151599 1 Xe pz - + 14 0.860177 1 Xe py 15 -0.793828 1 Xe pz + 11 0.529849 1 Xe py 12 -0.488980 1 Xe pz + 13 -0.205897 1 Xe px 8 -0.155485 1 Xe py + Vector 18 Occ=2.000000D+00 E=-5.043689D+00 - MO Center= 6.5D-16, -5.0D-18, 1.8D-16, r^2= 1.9D-01 + MO Center= -5.9D-16, 2.9D-16, 1.3D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.166603 1 Xe px 10 0.718601 1 Xe px - 7 -0.210875 1 Xe px 15 0.193652 1 Xe pz - + 13 1.166571 1 Xe px 10 0.718581 1 Xe px + 14 0.216777 1 Xe py 7 -0.210869 1 Xe px + Vector 19 Occ=2.000000D+00 E=-2.251213D+00 - MO Center= -6.4D-16, -5.5D-16, -6.3D-18, r^2= 2.5D-01 + MO Center= 2.0D-16, -2.3D-17, -1.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.468287 1 Xe dxz 32 1.112042 1 Xe dyz - 24 -0.588910 1 Xe dxz 26 -0.446025 1 Xe dyz - 29 -0.286452 1 Xe dxy - + 33 1.005410 1 Xe dzz 28 -0.825974 1 Xe dxx + 27 -0.403257 1 Xe dzz 22 0.331287 1 Xe dxx + 31 -0.179437 1 Xe dyy + Vector 20 Occ=2.000000D+00 E=-2.251213D+00 - MO Center= -1.7D-16, 2.7D-16, 2.6D-16, r^2= 2.5D-01 + MO Center= 6.4D-17, -1.0D-15, 4.6D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.498250 1 Xe dyz 30 -1.091708 1 Xe dxz - 26 -0.600928 1 Xe dyz 24 0.437869 1 Xe dxz - 29 0.201411 1 Xe dxy - + 31 1.004289 1 Xe dyy 28 -0.652371 1 Xe dxx + 29 0.594576 1 Xe dxy 25 -0.402807 1 Xe dyy + 33 -0.351918 1 Xe dzz 22 0.261657 1 Xe dxx + 23 -0.238477 1 Xe dxy + Vector 21 Occ=2.000000D+00 E=-2.251213D+00 - MO Center= -5.5D-16, -5.5D-18, 6.4D-17, r^2= 2.5D-01 + MO Center= 6.2D-17, -2.9D-16, -2.5D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.982713 1 Xe dxy 31 0.831384 1 Xe dyy - 28 -0.719331 1 Xe dxx 23 -0.394153 1 Xe dxy - 25 -0.333457 1 Xe dyy 22 0.288514 1 Xe dxx - 30 0.271237 1 Xe dxz - + 29 1.733514 1 Xe dxy 23 -0.695289 1 Xe dxy + 31 -0.341808 1 Xe dyy 30 0.250747 1 Xe dxz + 32 0.234665 1 Xe dyz 28 0.216280 1 Xe dxx + Vector 22 Occ=2.000000D+00 E=-2.251213D+00 - MO Center= 3.0D-17, 8.0D-17, 2.6D-17, r^2= 2.5D-01 + MO Center= 1.6D-16, 6.1D-16, -2.3D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.546603 1 Xe dxy 23 -0.620322 1 Xe dxy - 31 -0.531857 1 Xe dyy 28 0.479354 1 Xe dxx - 30 0.242736 1 Xe dxz 25 0.213321 1 Xe dyy - 22 -0.192262 1 Xe dxx - + 32 1.743820 1 Xe dyz 26 -0.699423 1 Xe dyz + 30 0.558158 1 Xe dxz 29 -0.316687 1 Xe dxy + 24 -0.223870 1 Xe dxz + Vector 23 Occ=2.000000D+00 E=-2.251213D+00 - MO Center= -6.1D-17, 2.4D-16, -2.1D-16, r^2= 2.5D-01 + MO Center= -3.3D-16, 1.0D-16, 1.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.069634 1 Xe dzz 28 -0.642230 1 Xe dxx - 27 -0.429016 1 Xe dzz 31 -0.427404 1 Xe dyy - 22 0.257590 1 Xe dxx 25 0.171426 1 Xe dyy - + 30 1.760310 1 Xe dxz 24 -0.706037 1 Xe dxz + 32 -0.594075 1 Xe dyz 26 0.238276 1 Xe dyz + Vector 24 Occ=2.000000D+00 E=-6.258889D-01 - MO Center= 4.3D-16, 1.4D-15, -1.1D-15, r^2= 1.2D+00 + MO Center= 6.0D-15, -7.4D-16, 1.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.695095 1 Xe s 4 0.621195 1 Xe s 6 -0.452687 1 Xe s 3 -0.286722 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-2.672778D-01 - MO Center= -1.9D-14, 3.8D-15, 1.4D-15, r^2= 1.8D+00 + MO Center= -3.0D-15, 1.9D-15, 9.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.664955 1 Xe pz 16 0.629715 1 Xe px - 15 0.398719 1 Xe pz 13 0.377589 1 Xe px - 21 0.185689 1 Xe pz 12 0.180491 1 Xe pz - 19 0.175848 1 Xe px 10 0.170925 1 Xe px - + 17 0.855562 1 Xe py 14 0.513011 1 Xe py + 16 -0.315412 1 Xe px 20 0.238916 1 Xe py + 11 0.232228 1 Xe py 13 -0.189127 1 Xe px + Vector 26 Occ=2.000000D+00 E=-2.672778D-01 - MO Center= 2.6D-15, -9.2D-15, -6.5D-15, r^2= 1.8D+00 + MO Center= 1.6D-15, 2.1D-16, -6.6D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.646124 1 Xe px 18 -0.639783 1 Xe pz - 13 0.387428 1 Xe px 15 -0.383625 1 Xe pz - 19 0.180431 1 Xe px 21 -0.178660 1 Xe pz - 10 0.175379 1 Xe px 12 -0.173658 1 Xe pz - 17 0.159493 1 Xe py - + 18 0.911268 1 Xe pz 15 0.546413 1 Xe pz + 21 0.254472 1 Xe pz 12 0.247348 1 Xe pz + Vector 27 Occ=2.000000D+00 E=-2.672778D-01 - MO Center= -1.1D-15, -8.4D-18, 9.6D-16, r^2= 1.8D+00 + MO Center= 4.7D-15, 2.3D-15, 3.5D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.901814 1 Xe py 14 0.540744 1 Xe py - 20 0.251832 1 Xe py 11 0.244782 1 Xe py - 16 -0.195496 1 Xe px - - Vector 28 Occ=0.000000D+00 E= 1.720230D-01 - MO Center= -1.1D-13, -5.4D-14, -7.4D-14, r^2= 4.2D+00 + 16 0.863846 1 Xe px 13 0.517978 1 Xe px + 17 0.323953 1 Xe py 19 0.241229 1 Xe px + 10 0.234476 1 Xe px 14 0.194248 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.720231D-01 + MO Center= 6.0D-15, 2.2D-14, 7.9D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.962589 1 Xe s 5 1.735201 1 Xe s 34 -1.236734 1 Xe dxx 37 -1.236734 1 Xe dyy - 39 -1.236734 1 Xe dzz 4 0.752875 1 Xe s + 39 -1.236734 1 Xe dzz 4 0.752874 1 Xe s 28 0.672219 1 Xe dxx 31 0.672219 1 Xe dyy 33 0.672219 1 Xe dzz 3 -0.389450 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.048858D-01 - MO Center= 2.2D-14, 1.8D-14, 9.7D-14, r^2= 5.0D+00 + MO Center= 2.3D-17, -5.8D-15, -1.5D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.240350 1 Xe pz 18 1.143485 1 Xe pz - 15 0.464326 1 Xe pz 19 -0.409065 1 Xe px - 16 0.377120 1 Xe px 20 -0.278205 1 Xe py - 17 0.256478 1 Xe py 12 0.199305 1 Xe pz - 13 0.153134 1 Xe px - + 20 -1.252242 1 Xe py 17 1.154448 1 Xe py + 14 0.468778 1 Xe py 21 0.402435 1 Xe pz + 18 -0.371007 1 Xe pz 19 -0.230515 1 Xe px + 16 0.212513 1 Xe px 11 0.201216 1 Xe py + 15 -0.150652 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 2.048858D-01 - MO Center= 8.0D-14, 8.2D-15, -2.5D-14, r^2= 5.0D+00 + MO Center= 2.7D-14, -1.1D-14, -1.0D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.263875 1 Xe px 16 1.165172 1 Xe px - 13 0.473133 1 Xe px 21 0.428119 1 Xe pz - 18 -0.394685 1 Xe pz 10 0.203085 1 Xe px - 15 -0.160267 1 Xe pz - + 19 -1.083697 1 Xe px 16 0.999065 1 Xe px + 21 0.662389 1 Xe pz 18 -0.610660 1 Xe pz + 20 0.412362 1 Xe py 13 0.405683 1 Xe px + 17 -0.380158 1 Xe py 15 -0.247966 1 Xe pz + 10 0.174133 1 Xe px 14 -0.154368 1 Xe py + Vector 31 Occ=0.000000D+00 E= 2.048858D-01 - MO Center= -6.8D-15, 2.2D-14, 5.5D-15, r^2= 5.0D+00 + MO Center= -4.3D-14, -1.8D-14, -3.6D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.305093 1 Xe py 17 1.203171 1 Xe py - 14 0.488563 1 Xe py 21 0.247884 1 Xe pz - 18 -0.228526 1 Xe pz 11 0.209708 1 Xe py - + 21 -1.087422 1 Xe pz 18 1.002500 1 Xe pz + 19 -0.745429 1 Xe px 16 0.687215 1 Xe px + 15 0.407078 1 Xe pz 13 0.279052 1 Xe px + 20 -0.212247 1 Xe py 17 0.195671 1 Xe py + 12 0.174732 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 3.058874D-01 - MO Center= -2.1D-15, -5.2D-15, 4.1D-16, r^2= 1.9D+00 + MO Center= -8.1D-15, 1.6D-15, -2.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.589878 1 Xe dxy 38 0.715129 1 Xe dyz - 29 0.544155 1 Xe dxy 36 -0.496010 1 Xe dxz - 32 0.244761 1 Xe dyz 23 -0.194174 1 Xe dxy - 30 -0.169766 1 Xe dxz - + 34 1.032516 1 Xe dxx 39 -0.667373 1 Xe dzz + 37 -0.365143 1 Xe dyy 28 0.353391 1 Xe dxx + 33 -0.228416 1 Xe dzz + Vector 33 Occ=0.000000D+00 E= 3.058874D-01 - MO Center= 1.9D-14, 3.2D-15, -6.5D-15, r^2= 1.9D+00 + MO Center= 2.4D-15, -8.6D-15, -2.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.255449 1 Xe dyz 36 -0.977438 1 Xe dxz - 35 -0.875307 1 Xe dxy 32 0.429693 1 Xe dyz - 30 -0.334540 1 Xe dxz 29 -0.299584 1 Xe dxy - 26 -0.153330 1 Xe dyz - + 35 1.411284 1 Xe dxy 38 -1.132596 1 Xe dyz + 29 0.483029 1 Xe dxy 32 -0.387645 1 Xe dyz + 23 -0.172362 1 Xe dxy + Vector 34 Occ=0.000000D+00 E= 3.058874D-01 - MO Center= 9.7D-15, 4.3D-15, 8.9D-15, r^2= 1.9D+00 + MO Center= -3.0D-16, 1.6D-14, -2.3D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.398688 1 Xe dxz 38 1.063879 1 Xe dyz - 30 0.478718 1 Xe dxz 32 0.364126 1 Xe dyz - 37 -0.242049 1 Xe dyy 34 0.220464 1 Xe dxx - 24 -0.170824 1 Xe dxz - + 37 0.981863 1 Xe dyy 39 -0.809077 1 Xe dzz + 31 0.336054 1 Xe dyy 33 -0.276916 1 Xe dzz + 34 -0.172786 1 Xe dxx + Vector 35 Occ=0.000000D+00 E= 3.058874D-01 - MO Center= 4.5D-15, -3.8D-15, -2.6D-15, r^2= 1.9D+00 + MO Center= 5.1D-15, 2.3D-15, 6.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.965341 1 Xe dxx 37 -0.757452 1 Xe dyy - 36 -0.381593 1 Xe dxz 28 0.330400 1 Xe dxx - 31 -0.259247 1 Xe dyy 38 -0.232583 1 Xe dyz - 39 -0.207889 1 Xe dzz - + 38 1.214736 1 Xe dyz 35 1.058167 1 Xe dxy + 36 0.840636 1 Xe dxz 32 0.415758 1 Xe dyz + 29 0.362171 1 Xe dxy 30 0.287718 1 Xe dxz + Vector 36 Occ=0.000000D+00 E= 3.058874D-01 - MO Center= 4.0D-15, 6.7D-15, -6.9D-15, r^2= 1.9D+00 + MO Center= 9.5D-16, -2.2D-16, -1.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.024993 1 Xe dzz 37 -0.684276 1 Xe dyy - 33 0.350816 1 Xe dzz 34 -0.340717 1 Xe dxx - 31 -0.234202 1 Xe dyy 38 -0.175178 1 Xe dyz - + 36 1.602311 1 Xe dxz 38 -0.738655 1 Xe dyz + 30 0.548410 1 Xe dxz 35 -0.425598 1 Xe dxy + 32 -0.252814 1 Xe dyz 24 -0.195693 1 Xe dxz + Vector 37 Occ=0.000000D+00 E= 1.150899D+00 - MO Center= 3.8D-15, 3.7D-15, 9.2D-15, r^2= 2.8D+00 + MO Center= -1.8D-16, -8.9D-16, -2.0D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.813424 1 Xe s 34 -2.744531 1 Xe dxx @@ -7018,22 +9433,125 @@ set dft:direct F 28 1.507117 1 Xe dxx 31 1.507117 1 Xe dyy 33 1.507117 1 Xe dzz 5 -1.356134 1 Xe s 4 1.258465 1 Xe s 2 -0.153697 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 3.17E-4 3.20E-4 3.21E-4 5.35E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 0.78 0.78 0.79 0.79 0.79 0.79 0.13 0.0 0.0 0.0 +dft:xcrho 60 63 66 8.40E-2 8.95E-2 9.30E-2 8.42E-2 8.74E-2 9.14E-2 1.38E-3 0.0 0.0 0.0 +dft:tabcd 60 63 66 0.11 0.12 0.13 0.12 0.12 0.13 1.91E-3 0.0 0.0 0.0 +dft:ebf 60 63 66 5.60E-2 5.77E-2 6.00E-2 5.87E-2 6.01E-2 6.26E-2 9.49E-4 0.0 0.0 0.0 +dft:excf 60 63 66 2.00E-3 3.25E-3 5.00E-3 4.02E-3 4.27E-3 4.46E-3 6.76E-5 0.0 0.0 0.0 +dft:diag 7 7 7 2.00E-3 2.75E-3 3.00E-3 1.80E-3 1.80E-3 1.80E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.55E-5 4.89E-5 5.17E-5 8.62E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 9.99E-4 1.00E-3 1.00E-3 1.01E-3 1.01E-3 1.01E-3 1.69E-4 0.0 0.0 0.0 +dft:diis 6 6 6 9.99E-4 1.00E-3 1.00E-3 3.21E-3 3.22E-3 3.22E-3 5.37E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.78 0.79 0.79 0.79 0.79 0.79 0.13 0.0 0.0 0.0 +dft:dgemm 49 49 49 2.00E-3 2.00E-3 2.00E-3 2.94E-3 2.99E-3 3.01E-3 6.15E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.75E-3 6.00E-3 5.89E-3 5.91E-3 5.91E-3 5.91E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.96 0.96 0.96 0.97 0.97 0.97 0.97 0.0 0.0 0.0 +dft:total 1 1 1 0.99 0.99 0.99 1.00 1.00 1.00 1.00 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.48D+02 + with a timing overhead of 1.74D-04s - Task times cpu: 13.9s wall: 13.9s - - + Task times cpu: 1.0s wall: 1.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F T T F 0.000000 1.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7051,12 +9569,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + RPBE Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -7068,7 +9585,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7083,7 +9600,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7092,17 +9609,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 RPBE Exchange (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -7111,125 +9623,141 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 20.7 + Time prior to 1st pass: 20.7 - Time after variat. SCF: 180.6 - Time prior to 1st pass: 180.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7230.7941681547 -7.23D+03 1.34D-02 3.33D+00 182.6 - d= 0,ls=0.0,diis 2 -7230.8001816290 -6.01D-03 2.01D-03 1.66D-03 184.6 - d= 0,ls=0.0,diis 3 -7230.8001956274 -1.40D-05 1.03D-03 2.10D-04 186.6 - d= 0,ls=0.0,diis 4 -7230.8002246239 -2.90D-05 2.45D-04 1.73D-05 188.6 - d= 0,ls=0.0,diis 5 -7230.8002276479 -3.02D-06 7.27D-06 1.21D-08 190.5 - d= 0,ls=0.0,diis 6 -7230.8002276507 -2.82D-09 2.07D-08 9.03D-14 192.5 + d= 0,ls=0.0,diis 1 -7230.7941675368 -7.23D+03 1.34D-02 3.33D+00 20.9 + d= 0,ls=0.0,diis 2 -7230.8001809446 -6.01D-03 2.01D-03 1.66D-03 21.0 + d= 0,ls=0.0,diis 3 -7230.8001956219 -1.47D-05 1.03D-03 2.10D-04 21.1 + d= 0,ls=0.0,diis 4 -7230.8002246225 -2.90D-05 2.45D-04 1.73D-05 21.3 + d= 0,ls=0.0,diis 5 -7230.8002276470 -3.02D-06 7.24D-06 1.20D-08 21.4 + d= 0,ls=0.0,diis 6 -7230.8002276497 -2.79D-09 2.24D-08 1.07D-13 21.5 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7230.800227650695 - One electron energy = -9929.920813070892 - Coulomb energy = 2877.468148523023 - Exchange-Corr. energy = -178.347563102826 + Total DFT energy = -7230.800227649743 + One electron energy = -9929.920812471219 + Coulomb energy = 2877.468147907926 + Exchange-Corr. energy = -178.347563086450 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000041322 - Total iterative time = 11.9s - + Total iterative time = 0.8s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.045069D+00 - MO Center= 1.6D-16, -2.9D-16, 5.2D-16, r^2= 1.9D-01 + MO Center= 9.8D-17, 8.2D-17, 1.7D-15, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.024376 1 Xe pz 12 0.630951 1 Xe pz - 14 -0.598101 1 Xe py 11 -0.368392 1 Xe py - 9 -0.185150 1 Xe pz - + 15 0.929478 1 Xe pz 14 -0.692533 1 Xe py + 12 0.572499 1 Xe pz 11 -0.426556 1 Xe py + 13 0.262859 1 Xe px 9 -0.167998 1 Xe pz + 10 0.161904 1 Xe px + Vector 18 Occ=2.000000D+00 E=-5.045069D+00 - MO Center= 1.0D-16, 3.9D-17, -1.2D-17, r^2= 1.9D-01 + MO Center= 2.5D-15, 1.3D-16, 1.2D-15, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.026653 1 Xe py 11 0.632353 1 Xe py - 15 0.593775 1 Xe pz 12 0.365728 1 Xe pz - 8 -0.185562 1 Xe py - + 13 1.097269 1 Xe px 10 0.675848 1 Xe px + 15 -0.428385 1 Xe pz 12 -0.263858 1 Xe pz + 7 -0.198325 1 Xe px 14 -0.158472 1 Xe py + Vector 19 Occ=2.000000D+00 E=-2.252111D+00 - MO Center= -3.1D-16, 1.7D-16, -1.8D-17, r^2= 2.5D-01 + MO Center= -1.1D-15, 2.3D-16, -1.9D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.852385 1 Xe dxy 23 -0.742921 1 Xe dxy - 30 -0.224159 1 Xe dxz - + 33 1.072210 1 Xe dzz 28 -0.618855 1 Xe dxx + 31 -0.453356 1 Xe dyy 27 -0.430023 1 Xe dzz + 22 0.248199 1 Xe dxx 25 0.181824 1 Xe dyy + Vector 20 Occ=2.000000D+00 E=-2.252111D+00 - MO Center= -1.4D-16, -3.7D-18, 2.6D-17, r^2= 2.5D-01 + MO Center= 2.6D-16, -1.9D-17, 1.2D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.849668 1 Xe dxz 24 -0.741832 1 Xe dxz - 29 0.224870 1 Xe dxy - + 29 1.846305 1 Xe dxy 23 -0.740483 1 Xe dxy + 32 0.203553 1 Xe dyz + Vector 21 Occ=2.000000D+00 E=-2.252111D+00 - MO Center= -2.9D-18, 7.0D-17, 4.7D-17, r^2= 2.5D-01 + MO Center= -6.3D-16, -4.1D-16, -1.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.861452 1 Xe dyz 26 -0.746558 1 Xe dyz - + 31 0.972023 1 Xe dyy 28 -0.880168 1 Xe dxx + 25 -0.389841 1 Xe dyy 22 0.353002 1 Xe dxx + Vector 22 Occ=2.000000D+00 E=-2.252111D+00 - MO Center= -3.0D-18, 1.3D-16, -2.0D-17, r^2= 2.5D-01 + MO Center= -2.8D-16, -1.6D-16, 1.3D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.993669 1 Xe dzz 31 -0.854328 1 Xe dyy - 27 -0.398523 1 Xe dzz 25 0.342638 1 Xe dyy - + 30 1.688381 1 Xe dxz 32 0.773972 1 Xe dyz + 24 -0.677145 1 Xe dxz 26 -0.310411 1 Xe dyz + 29 -0.164138 1 Xe dxy + Vector 23 Occ=2.000000D+00 E=-2.252111D+00 - MO Center= -2.6D-16, -1.4D-16, 2.2D-17, r^2= 2.5D-01 + MO Center= -1.1D-16, 2.8D-16, -4.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.067903 1 Xe dxx 31 -0.655656 1 Xe dyy - 22 -0.428295 1 Xe dxx 33 -0.412247 1 Xe dzz - 25 0.262959 1 Xe dyy 27 0.165337 1 Xe dzz - + 32 1.685162 1 Xe dyz 30 -0.786447 1 Xe dxz + 26 -0.675854 1 Xe dyz 24 0.315414 1 Xe dxz + 29 -0.150870 1 Xe dxy + Vector 24 Occ=2.000000D+00 E=-6.259506D-01 - MO Center= 2.0D-15, -5.2D-16, 1.1D-15, r^2= 1.2D+00 + MO Center= -2.1D-16, 3.0D-16, 2.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.696174 1 Xe s 4 0.619036 1 Xe s 6 -0.451098 1 Xe s 3 -0.286605 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-2.674405D-01 - MO Center= 3.3D-15, -9.1D-16, -3.0D-15, r^2= 1.8D+00 + MO Center= 6.8D-15, 1.1D-14, 6.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.921640 1 Xe px 13 0.552741 1 Xe px - 19 0.258752 1 Xe px 10 0.250197 1 Xe px - + 18 -0.652437 1 Xe pz 17 0.621862 1 Xe py + 15 -0.391290 1 Xe pz 14 0.372953 1 Xe py + 16 -0.194878 1 Xe px 21 -0.183172 1 Xe pz + 12 -0.177117 1 Xe pz 20 0.174589 1 Xe py + 11 0.168817 1 Xe py + Vector 26 Occ=2.000000D+00 E=-2.674405D-01 - MO Center= 2.0D-15, -4.2D-15, 1.3D-15, r^2= 1.8D+00 + MO Center= 1.8D-15, 1.6D-15, -7.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.915153 1 Xe py 14 0.548851 1 Xe py - 20 0.256930 1 Xe py 11 0.248436 1 Xe py - + 16 0.700364 1 Xe px 18 -0.510091 1 Xe pz + 13 0.420034 1 Xe px 17 -0.315691 1 Xe py + 15 -0.305920 1 Xe pz 19 0.196628 1 Xe px + 10 0.190127 1 Xe px 14 -0.189332 1 Xe py + Vector 27 Occ=2.000000D+00 E=-2.674405D-01 - MO Center= 9.9D-16, 7.6D-16, -8.0D-16, r^2= 1.8D+00 + MO Center= -6.8D-15, 1.1D-14, -8.8D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.914662 1 Xe pz 15 0.548556 1 Xe pz - 21 0.256792 1 Xe pz 12 0.248303 1 Xe pz - + 17 0.603316 1 Xe py 16 0.567341 1 Xe px + 18 0.405582 1 Xe pz 14 0.361831 1 Xe py + 13 0.340255 1 Xe px 15 0.243243 1 Xe pz + 20 0.169382 1 Xe py 11 0.163782 1 Xe py + 19 0.159282 1 Xe px 10 0.154016 1 Xe px + Vector 28 Occ=0.000000D+00 E= 1.711009D-01 - MO Center= -1.3D-13, 7.1D-14, -6.0D-14, r^2= 4.2D+00 + MO Center= 1.1D-13, 1.8D-13, 8.9D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.982083 1 Xe s 5 1.727886 1 Xe s @@ -7237,76 +9765,77 @@ set dft:direct F 39 -1.246236 1 Xe dzz 4 0.764162 1 Xe s 28 0.680964 1 Xe dxx 31 0.680964 1 Xe dyy 33 0.680964 1 Xe dzz 3 -0.389362 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.017084D-01 - MO Center= -7.4D-15, -1.9D-15, 2.8D-14, r^2= 5.0D+00 + MO Center= -6.7D-14, -2.0D-13, -8.6D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.311379 1 Xe pz 18 1.209906 1 Xe pz - 15 0.491379 1 Xe pz 19 0.248045 1 Xe px - 16 -0.228852 1 Xe px 12 0.210907 1 Xe pz - + 20 -1.170435 1 Xe py 17 1.079868 1 Xe py + 21 -0.524320 1 Xe pz 18 0.483749 1 Xe pz + 14 0.438567 1 Xe py 19 -0.371219 1 Xe px + 16 0.342495 1 Xe px 15 0.196465 1 Xe pz + 11 0.188239 1 Xe py + Vector 30 Occ=0.000000D+00 E= 2.017084D-01 - MO Center= -5.3D-16, -7.0D-14, 7.2D-16, r^2= 5.0D+00 + MO Center= -4.3D-15, -2.5D-15, -9.7D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.334384 1 Xe py 17 1.231131 1 Xe py - 14 0.500000 1 Xe py 11 0.214607 1 Xe py - + 21 -1.224734 1 Xe pz 18 1.129966 1 Xe pz + 20 0.527434 1 Xe py 17 -0.486622 1 Xe py + 15 0.458913 1 Xe pz 12 0.196972 1 Xe pz + 14 -0.197632 1 Xe py + Vector 31 Occ=0.000000D+00 E= 2.017084D-01 - MO Center= 1.9D-13, -2.5D-15, -3.9D-14, r^2= 5.0D+00 + MO Center= -6.2D-14, 9.6D-15, -2.8D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.311781 1 Xe px 16 1.210277 1 Xe px - 13 0.491530 1 Xe px 21 -0.247390 1 Xe pz - 18 0.228248 1 Xe pz 10 0.210972 1 Xe px - + 19 -1.280764 1 Xe px 16 1.181660 1 Xe px + 13 0.479908 1 Xe px 20 0.366782 1 Xe py + 17 -0.338401 1 Xe py 10 0.205984 1 Xe px + Vector 32 Occ=0.000000D+00 E= 3.058106D-01 - MO Center= 5.7D-15, -1.7D-14, 2.9D-14, r^2= 1.9D+00 + MO Center= 8.0D-15, -2.1D-14, 8.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.548905 1 Xe dxz 35 -0.930841 1 Xe dxy - 30 0.529972 1 Xe dxz 29 -0.318496 1 Xe dxy - 24 -0.189096 1 Xe dxz 38 0.155155 1 Xe dyz - + 37 1.021791 1 Xe dyy 39 -0.608058 1 Xe dzz + 34 -0.413733 1 Xe dxx 31 0.349615 1 Xe dyy + 36 -0.342371 1 Xe dxz 33 -0.208053 1 Xe dzz + Vector 33 Occ=0.000000D+00 E= 3.058106D-01 - MO Center= -7.8D-15, 2.6D-14, 2.6D-14, r^2= 1.9D+00 + MO Center= 1.1D-14, 5.4D-16, 9.6D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.309756 1 Xe dyz 35 -1.003866 1 Xe dxy - 36 -0.714240 1 Xe dxz 32 0.448145 1 Xe dyz - 29 -0.343482 1 Xe dxy 30 -0.244384 1 Xe dxz - 26 -0.159900 1 Xe dyz 34 0.152374 1 Xe dxx - + 34 0.942889 1 Xe dxx 39 -0.849022 1 Xe dzz + 28 0.322618 1 Xe dxx 33 -0.290501 1 Xe dzz + 35 0.196075 1 Xe dxy 36 0.168417 1 Xe dxz + Vector 34 Occ=0.000000D+00 E= 3.058106D-01 - MO Center= -8.3D-14, -2.8D-15, 3.9D-15, r^2= 1.9D+00 + MO Center= -2.7D-15, -7.6D-16, 1.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.022909 1 Xe dxx 39 -0.656483 1 Xe dzz - 37 -0.366426 1 Xe dyy 28 0.349998 1 Xe dxx - 33 -0.224622 1 Xe dzz 38 -0.202339 1 Xe dyz - 36 0.192580 1 Xe dxz - + 35 1.550014 1 Xe dxy 38 -0.896545 1 Xe dyz + 29 0.530352 1 Xe dxy 32 -0.306761 1 Xe dyz + 36 0.216808 1 Xe dxz 23 -0.189232 1 Xe dxy + Vector 35 Occ=0.000000D+00 E= 3.058106D-01 - MO Center= 1.0D-14, -1.5D-14, 1.0D-15, r^2= 1.9D+00 + MO Center= 2.1D-15, 9.9D-16, -6.4D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.899682 1 Xe dyy 39 -0.757846 1 Xe dzz - 38 0.526145 1 Xe dyz 35 0.426043 1 Xe dxy - 31 0.307835 1 Xe dyy 33 -0.259304 1 Xe dzz - 36 0.195188 1 Xe dxz 32 0.180025 1 Xe dyz - + 36 1.721780 1 Xe dxz 30 0.589123 1 Xe dxz + 38 0.473299 1 Xe dyz 24 -0.210201 1 Xe dxz + 37 0.180659 1 Xe dyy 32 0.161944 1 Xe dyz + 34 -0.156715 1 Xe dxx + Vector 36 Occ=0.000000D+00 E= 3.058106D-01 - MO Center= 9.2D-16, 1.9D-14, 6.4D-15, r^2= 1.9D+00 + MO Center= 5.0D-16, 1.2D-16, 4.9D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.116002 1 Xe dxy 38 1.116642 1 Xe dyz - 36 0.565473 1 Xe dxz 37 -0.384830 1 Xe dyy - 29 0.381850 1 Xe dxy 32 0.382069 1 Xe dyz - 39 0.301730 1 Xe dzz 30 0.193482 1 Xe dxz - + 38 1.503192 1 Xe dyz 35 0.928896 1 Xe dxy + 32 0.514331 1 Xe dyz 36 -0.383506 1 Xe dxz + 29 0.317830 1 Xe dxy 26 -0.183515 1 Xe dyz + Vector 37 Occ=0.000000D+00 E= 1.148686D+00 - MO Center= 2.1D-14, -2.3D-15, 5.3D-15, r^2= 2.8D+00 + MO Center= 3.0D-16, -5.4D-16, -7.0D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.799850 1 Xe s 34 -2.741666 1 Xe dxx @@ -7314,22 +9843,125 @@ set dft:direct F 28 1.508118 1 Xe dxx 31 1.508118 1 Xe dyy 33 1.508118 1 Xe dzz 5 -1.363727 1 Xe s 4 1.261675 1 Xe s 2 -0.153591 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 3.16E-4 3.19E-4 3.22E-4 5.36E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 0.78 0.78 0.78 0.79 0.79 0.79 0.13 0.0 0.0 0.0 +dft:xcrho 48 61 66 8.20E-2 8.67E-2 9.00E-2 8.45E-2 8.73E-2 9.16E-2 1.39E-3 0.0 0.0 0.0 +dft:tabcd 48 61 66 0.12 0.12 0.12 0.12 0.12 0.13 1.93E-3 0.0 0.0 0.0 +dft:ebf 48 61 66 5.70E-2 6.15E-2 7.00E-2 5.81E-2 6.01E-2 6.37E-2 9.64E-4 0.0 0.0 0.0 +dft:excf 48 61 66 2.00E-3 5.50E-3 8.00E-3 5.21E-3 5.53E-3 5.80E-3 8.78E-5 0.0 0.0 0.0 +dft:diag 7 7 7 9.99E-4 9.99E-4 1.00E-3 1.78E-3 1.79E-3 1.79E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.72E-5 5.08E-5 5.41E-5 9.02E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 9.99E-4 1.00E-3 1.00E-3 1.01E-3 1.01E-3 1.01E-3 1.69E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.50E-3 4.00E-3 3.25E-3 3.25E-3 3.25E-3 5.42E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.78 0.78 0.79 0.79 0.79 0.79 0.13 0.0 0.0 0.0 +dft:dgemm 49 49 49 4.00E-3 4.00E-3 4.00E-3 2.95E-3 3.01E-3 3.03E-3 6.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.50E-3 6.00E-3 5.97E-3 5.99E-3 5.99E-3 5.99E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.96 0.97 0.98 0.99 0.99 0.99 0.99 0.0 0.0 0.0 +dft:total 1 1 1 0.99 1.00 1.0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.40D+02 + with a timing overhead of 1.70D-04s - Task times cpu: 13.8s wall: 13.8s - - + Task times cpu: 1.0s wall: 1.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F T T F 0.000000 1.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7347,12 +9979,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PKZB metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -7364,7 +9995,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7379,7 +10010,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7388,17 +10019,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PKZB Exchange (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -7407,124 +10033,135 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 21.7 + Time prior to 1st pass: 21.7 - Time after variat. SCF: 194.4 - Time prior to 1st pass: 194.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7228.4856663936 -7.23D+03 1.22D-02 3.77D+00 196.6 - d= 0,ls=0.0,diis 2 -7228.4909702729 -5.30D-03 1.57D-03 1.72D-03 198.8 - d= 0,ls=0.0,diis 3 -7228.4909837230 -1.35D-05 6.19D-04 7.40D-05 201.0 - d= 0,ls=0.0,diis 4 -7228.4909909261 -7.20D-06 1.92D-04 1.09D-05 203.1 - d= 0,ls=0.0,diis 5 -7228.4909927105 -1.78D-06 9.17D-06 2.06D-08 205.3 - d= 0,ls=0.0,diis 6 -7228.4909927151 -4.56D-09 1.72D-08 7.98D-14 207.5 + d= 0,ls=0.0,diis 1 -7228.4856657757 -7.23D+03 1.22D-02 3.77D+00 21.9 + d= 0,ls=0.0,diis 2 -7228.4909696185 -5.30D-03 1.57D-03 1.72D-03 22.0 + d= 0,ls=0.0,diis 3 -7228.4909837190 -1.41D-05 6.19D-04 7.40D-05 22.2 + d= 0,ls=0.0,diis 4 -7228.4909909242 -7.21D-06 1.92D-04 1.09D-05 22.3 + d= 0,ls=0.0,diis 5 -7228.4909927097 -1.79D-06 9.15D-06 2.04D-08 22.5 + d= 0,ls=0.0,diis 6 -7228.4909927142 -4.52D-09 1.88D-08 9.47D-14 22.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7228.490992715102 - One electron energy = -9929.951207633178 - Coulomb energy = 2877.496439931173 - Exchange-Corr. energy = -176.036225013097 + Total DFT energy = -7228.490992714175 + One electron energy = -9929.951207069522 + Coulomb energy = 2877.496439352933 + Exchange-Corr. energy = -176.036224997586 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 54.000000039529 - - Total iterative time = 13.2s + Numeric. integr. density = 54.000000039528 + Total iterative time = 0.9s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.046454D+00 - MO Center= 5.4D-16, -1.1D-15, 5.0D-17, r^2= 1.9D-01 + MO Center= -4.0D-16, -4.5D-16, -6.7D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.019891 1 Xe py 11 0.628185 1 Xe py - 13 0.606675 1 Xe px 10 0.373672 1 Xe px - 8 -0.184382 1 Xe py - + 13 1.125368 1 Xe px 10 0.693152 1 Xe px + 14 -0.308723 1 Xe py 15 -0.224751 1 Xe pz + 7 -0.203450 1 Xe px 11 -0.190153 1 Xe py + Vector 18 Occ=2.000000D+00 E=-5.046454D+00 - MO Center= -6.8D-16, -9.9D-17, -1.2D-16, r^2= 1.9D-01 + MO Center= 1.0D-16, -4.3D-16, -1.2D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.020802 1 Xe px 10 0.628746 1 Xe px - 14 -0.608248 1 Xe py 11 -0.374640 1 Xe py - 7 -0.184546 1 Xe px - + 14 1.099819 1 Xe py 11 0.677416 1 Xe py + 13 0.356594 1 Xe px 15 0.274798 1 Xe pz + 10 0.219638 1 Xe px 8 -0.198831 1 Xe py + 12 0.169257 1 Xe pz + Vector 19 Occ=2.000000D+00 E=-2.247394D+00 - MO Center= -1.7D-16, 2.6D-18, 3.0D-16, r^2= 2.5D-01 + MO Center= 3.7D-17, 1.7D-17, -1.9D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.865597 1 Xe dxz 24 -0.748410 1 Xe dxz - + 31 1.069156 1 Xe dyy 28 -0.622503 1 Xe dxx + 33 -0.446653 1 Xe dzz 25 -0.428907 1 Xe dyy + 22 0.249725 1 Xe dxx 27 0.179181 1 Xe dzz + Vector 20 Occ=2.000000D+00 E=-2.247394D+00 - MO Center= -2.6D-16, 1.2D-16, 2.7D-17, r^2= 2.5D-01 + MO Center= 2.9D-16, 2.3D-17, -6.8D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.860064 1 Xe dxy 23 -0.746190 1 Xe dxy - + 33 0.965860 1 Xe dzz 28 -0.872718 1 Xe dxx + 27 -0.387468 1 Xe dzz 22 0.350103 1 Xe dxx + 32 0.183764 1 Xe dyz 29 -0.171900 1 Xe dxy + Vector 21 Occ=2.000000D+00 E=-2.247394D+00 - MO Center= 3.0D-18, 2.4D-16, 1.1D-16, r^2= 2.5D-01 + MO Center= 5.1D-17, 2.1D-17, 3.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.860383 1 Xe dyz 26 -0.746318 1 Xe dyz - + 30 1.849289 1 Xe dxz 24 -0.741868 1 Xe dxz + 32 -0.202481 1 Xe dyz + Vector 22 Occ=2.000000D+00 E=-2.247394D+00 - MO Center= -6.9D-17, 6.1D-16, -7.8D-17, r^2= 2.5D-01 + MO Center= 2.2D-17, 2.0D-16, -4.9D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.021352 1 Xe dyy 33 -0.806650 1 Xe dzz - 25 -0.409729 1 Xe dyy 27 0.323599 1 Xe dzz - 28 -0.214701 1 Xe dxx - + 32 1.824857 1 Xe dyz 26 -0.732067 1 Xe dyz + 29 0.268777 1 Xe dxy 30 0.179992 1 Xe dxz + Vector 23 Occ=2.000000D+00 E=-2.247394D+00 - MO Center= 9.1D-17, 2.7D-16, 1.0D-16, r^2= 2.5D-01 + MO Center= 2.8D-17, 1.8D-16, -3.0D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.055283 1 Xe dxx 33 -0.713392 1 Xe dzz - 22 -0.423341 1 Xe dxx 31 -0.341890 1 Xe dyy - 27 0.286187 1 Xe dzz - + 29 1.834741 1 Xe dxy 23 -0.736032 1 Xe dxy + 32 -0.237034 1 Xe dyz + Vector 24 Occ=2.000000D+00 E=-6.262880D-01 - MO Center= 3.5D-16, 2.1D-15, 4.3D-15, r^2= 1.2D+00 + MO Center= -1.3D-15, 1.5D-15, 3.2D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.692553 1 Xe s 4 0.599371 1 Xe s 6 -0.455745 1 Xe s 3 -0.284678 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-2.667516D-01 - MO Center= 7.5D-16, -6.3D-17, 3.1D-15, r^2= 1.8D+00 + MO Center= 3.3D-16, -2.9D-15, 2.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.923132 1 Xe px 13 0.552871 1 Xe px - 19 0.252058 1 Xe px 10 0.250223 1 Xe px - + 17 0.884675 1 Xe py 14 0.529839 1 Xe py + 18 0.242899 1 Xe pz 20 0.241557 1 Xe py + 11 0.239799 1 Xe py + Vector 26 Occ=2.000000D+00 E=-2.667516D-01 - MO Center= -1.9D-14, -6.4D-15, -2.3D-14, r^2= 1.8D+00 + MO Center= -1.8D-15, -3.6D-16, 6.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.922137 1 Xe pz 15 0.552276 1 Xe pz - 21 0.251786 1 Xe pz 12 0.249954 1 Xe pz - + 18 0.875406 1 Xe pz 15 0.524288 1 Xe pz + 21 0.239026 1 Xe pz 12 0.237287 1 Xe pz + 16 0.226774 1 Xe px 17 -0.205598 1 Xe py + Vector 27 Occ=2.000000D+00 E=-2.667516D-01 - MO Center= -3.0D-16, 8.5D-16, 3.7D-15, r^2= 1.8D+00 + MO Center= -1.3D-14, -3.6D-15, -3.3D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.926280 1 Xe py 14 0.554757 1 Xe py - 20 0.252917 1 Xe py 11 0.251077 1 Xe py - + 16 0.888945 1 Xe px 13 0.532396 1 Xe px + 19 0.242723 1 Xe px 10 0.240957 1 Xe px + 17 0.187383 1 Xe py 18 -0.186272 1 Xe pz + Vector 28 Occ=0.000000D+00 E= 1.936790D-01 - MO Center= -2.4D-14, -5.5D-14, -1.9D-13, r^2= 4.2D+00 + MO Center= 2.5D-14, 6.4D-14, 1.4D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.933742 1 Xe s 5 1.741019 1 Xe s @@ -7532,83 +10169,81 @@ set dft:direct F 39 -1.224412 1 Xe dzz 4 0.758224 1 Xe s 28 0.669721 1 Xe dxx 31 0.669721 1 Xe dyy 33 0.669721 1 Xe dzz 3 -0.391783 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.218659D-01 - MO Center= 7.7D-14, -1.3D-15, 4.3D-14, r^2= 5.0D+00 + MO Center= 3.1D-14, -5.8D-14, -1.3D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.232955 1 Xe px 16 1.132997 1 Xe px - 21 -0.497036 1 Xe pz 13 0.459518 1 Xe px - 18 0.456741 1 Xe pz 10 0.197175 1 Xe px - 15 0.185244 1 Xe pz - + 21 -1.173530 1 Xe pz 18 1.078391 1 Xe pz + 20 -0.573878 1 Xe py 17 0.527353 1 Xe py + 15 0.437371 1 Xe pz 19 0.281124 1 Xe px + 16 -0.258333 1 Xe px 14 0.213883 1 Xe py + 12 0.187672 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 2.218659D-01 - MO Center= -2.6D-14, -5.1D-14, 1.3D-13, r^2= 5.0D+00 + MO Center= -6.5D-16, 1.7D-14, -1.7D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.137844 1 Xe pz 18 1.045597 1 Xe pz - 19 0.511276 1 Xe px 20 0.479008 1 Xe py - 16 -0.469826 1 Xe px 17 -0.440175 1 Xe py - 15 0.424071 1 Xe pz 13 -0.190551 1 Xe px - 12 0.181965 1 Xe pz 14 -0.178525 1 Xe py - + 20 -1.169367 1 Xe py 17 1.074565 1 Xe py + 21 0.617672 1 Xe pz 18 -0.567597 1 Xe pz + 14 0.435820 1 Xe py 15 -0.230205 1 Xe pz + 19 0.191314 1 Xe px 11 0.187006 1 Xe py + 16 -0.175804 1 Xe px + Vector 31 Occ=0.000000D+00 E= 2.218659D-01 - MO Center= 7.9D-14, 7.0D-14, 7.1D-14, r^2= 5.0D+00 + MO Center= -4.4D-14, -6.9D-15, -1.1D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.240070 1 Xe py 17 1.139536 1 Xe py - 21 -0.493768 1 Xe pz 14 0.462170 1 Xe py - 18 0.453737 1 Xe pz 11 0.198313 1 Xe py - 15 0.184026 1 Xe pz - + 19 -1.292249 1 Xe px 16 1.187485 1 Xe px + 13 0.481617 1 Xe px 20 -0.297967 1 Xe py + 17 0.273810 1 Xe py 10 0.206657 1 Xe px + 21 -0.163853 1 Xe pz 18 0.150569 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 3.130429D-01 - MO Center= -1.3D-14, 2.0D-14, 9.0D-15, r^2= 1.9D+00 + MO Center= 2.0D-15, -1.4D-15, 4.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.392220 1 Xe dxz 38 -0.782445 1 Xe dyz - 30 0.477194 1 Xe dxz 37 -0.436904 1 Xe dyy - 34 0.370536 1 Xe dxx 35 -0.297433 1 Xe dxy - 32 -0.268189 1 Xe dyz 24 -0.170323 1 Xe dxz - + 36 1.749900 1 Xe dxz 30 0.599792 1 Xe dxz + 35 -0.431096 1 Xe dxy 24 -0.214082 1 Xe dxz + Vector 33 Occ=0.000000D+00 E= 3.130429D-01 - MO Center= -2.3D-16, -3.0D-15, -2.0D-14, r^2= 1.9D+00 + MO Center= 1.1D-14, -3.6D-15, -1.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.614851 1 Xe dyz 32 0.553503 1 Xe dyz - 36 0.490326 1 Xe dxz 37 -0.357853 1 Xe dyy - 34 0.254823 1 Xe dxx 35 -0.220814 1 Xe dxy - 26 -0.197560 1 Xe dyz 30 0.168063 1 Xe dxz - + 34 1.010709 1 Xe dxx 37 -0.664004 1 Xe dyy + 28 0.346428 1 Xe dxx 39 -0.346705 1 Xe dzz + 38 -0.274550 1 Xe dyz 31 -0.227592 1 Xe dyy + 36 -0.196418 1 Xe dxz 35 -0.157814 1 Xe dxy + Vector 34 Occ=0.000000D+00 E= 3.130429D-01 - MO Center= 3.2D-15, 2.4D-15, -1.4D-14, r^2= 1.9D+00 + MO Center= -2.2D-15, -4.4D-15, 5.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.918432 1 Xe dzz 35 -0.738377 1 Xe dxy - 34 -0.692609 1 Xe dxx 33 0.314800 1 Xe dzz - 29 -0.253084 1 Xe dxy 28 -0.237397 1 Xe dxx - 37 -0.225824 1 Xe dyy - + 39 0.944181 1 Xe dzz 37 -0.789711 1 Xe dyy + 38 0.445313 1 Xe dyz 33 0.323625 1 Xe dzz + 31 -0.270679 1 Xe dyy 34 -0.154470 1 Xe dxx + 36 -0.153728 1 Xe dxz 32 0.152634 1 Xe dyz + Vector 35 Occ=0.000000D+00 E= 3.130429D-01 - MO Center= -6.2D-14, 3.8D-14, -2.6D-14, r^2= 1.9D+00 + MO Center= 3.2D-15, -5.6D-16, -7.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.605384 1 Xe dxy 29 0.550258 1 Xe dxy - 39 0.468826 1 Xe dzz 37 -0.337254 1 Xe dyy - 23 -0.196402 1 Xe dxy 33 0.160694 1 Xe dzz - 36 0.158647 1 Xe dxz - + 38 1.585309 1 Xe dyz 35 -0.696153 1 Xe dxy + 32 0.543377 1 Xe dyz 39 -0.277767 1 Xe dzz + 36 -0.273377 1 Xe dxz 29 -0.238612 1 Xe dxy + 26 -0.193946 1 Xe dyz + Vector 36 Occ=0.000000D+00 E= 3.130429D-01 - MO Center= -1.6D-14, -2.1D-14, 3.2D-15, r^2= 1.9D+00 + MO Center= -3.2D-15, 5.2D-15, 1.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.047013 1 Xe dxz 37 0.785938 1 Xe dyy - 34 -0.634137 1 Xe dxx 30 0.358872 1 Xe dxz - 38 0.278753 1 Xe dyz 31 0.269386 1 Xe dyy - 28 -0.217355 1 Xe dxx 35 0.210844 1 Xe dxy - 39 -0.151801 1 Xe dzz - + 35 1.613853 1 Xe dxy 38 0.708294 1 Xe dyz + 29 0.553161 1 Xe dxy 36 0.324102 1 Xe dxz + 32 0.242773 1 Xe dyz 23 -0.197438 1 Xe dxy + 34 0.173947 1 Xe dxx + Vector 37 Occ=0.000000D+00 E= 1.179475D+00 - MO Center= 7.6D-16, 4.7D-15, 6.3D-15, r^2= 2.8D+00 + MO Center= -7.6D-15, -7.3D-15, -2.7D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.835899 1 Xe s 34 -2.747983 1 Xe dxx @@ -7616,22 +10251,125 @@ set dft:direct F 28 1.501147 1 Xe dxx 31 1.501147 1 Xe dyy 33 1.501147 1 Xe dzz 5 -1.343198 1 Xe s 4 1.242949 1 Xe s 2 -0.154113 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.13E-4 3.14E-4 3.16E-4 5.27E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 0.90 0.90 0.90 0.91 0.91 0.91 0.15 0.0 0.0 0.0 +dft:xcrho 54 61 66 0.19 0.19 0.20 0.19 0.19 0.20 3.08E-3 0.0 0.0 0.0 +dft:tabcd 54 61 66 0.12 0.13 0.14 0.12 0.13 0.14 2.05E-3 0.0 0.0 0.0 +dft:ebf 54 61 66 6.00E-2 6.15E-2 6.40E-2 5.82E-2 6.00E-2 6.27E-2 9.50E-4 0.0 0.0 0.0 +dft:excf 54 61 66 7.00E-3 8.25E-3 1.10E-2 7.61E-3 7.87E-3 8.46E-3 1.28E-4 0.0 0.0 0.0 +dft:diag 7 7 7 0.0 0.0 0.0 1.79E-3 1.79E-3 1.79E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.89E-5 5.31E-5 5.72E-5 9.54E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 0.0 0.0 0.0 1.00E-3 1.00E-3 1.01E-3 1.68E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 3.23E-3 3.23E-3 3.24E-3 5.39E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.90 0.90 0.90 0.91 0.91 0.91 0.15 0.0 0.0 0.0 +dft:dgemm 49 49 49 4.00E-3 4.75E-3 5.00E-3 2.96E-3 3.01E-3 3.03E-3 6.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.50E-3 6.00E-3 5.92E-3 5.94E-3 5.95E-3 5.95E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.40D+02 + with a timing overhead of 1.02D-04s - Task times cpu: 15.0s wall: 15.0s - - + Task times cpu: 1.1s wall: 1.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 1.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7649,12 +10387,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + TPSS metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -7666,7 +10403,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7681,7 +10418,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7690,17 +10427,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 TPSS Exchange (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -7709,136 +10441,141 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 22.8 + Time prior to 1st pass: 22.8 - Time after variat. SCF: 209.5 - Time prior to 1st pass: 209.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7230.6699950208 -7.23D+03 1.16D-02 1.26D+00 211.9 - d= 0,ls=0.0,diis 2 -7230.6741769617 -4.18D-03 2.51D-03 1.64D-03 214.2 - d= 0,ls=0.0,diis 3 -7230.6742111903 -3.42D-05 1.13D-03 3.13D-04 216.5 - d= 0,ls=0.0,diis 4 -7230.6742529528 -4.18D-05 2.10D-04 1.27D-05 218.7 - d= 0,ls=0.0,diis 5 -7230.6742552075 -2.25D-06 7.85D-06 1.47D-08 220.9 - d= 0,ls=0.0,diis 6 -7230.6742552108 -3.35D-09 1.16D-08 2.77D-14 223.1 + d= 0,ls=0.0,diis 1 -7230.6699944030 -7.23D+03 1.16D-02 1.26D+00 23.0 + d= 0,ls=0.0,diis 2 -7230.6741762975 -4.18D-03 2.51D-03 1.64D-03 23.2 + d= 0,ls=0.0,diis 3 -7230.6742111817 -3.49D-05 1.13D-03 3.13D-04 23.3 + d= 0,ls=0.0,diis 4 -7230.6742529517 -4.18D-05 2.10D-04 1.27D-05 23.5 + d= 0,ls=0.0,diis 5 -7230.6742552066 -2.25D-06 7.83D-06 1.46D-08 23.6 + d= 0,ls=0.0,diis 6 -7230.6742552099 -3.33D-09 1.24D-08 3.40D-14 23.8 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7230.674255210825 - One electron energy = -9929.726871428533 - Coulomb energy = 2877.276661195691 - Exchange-Corr. energy = -178.224044977983 + Total DFT energy = -7230.674255209909 + One electron energy = -9929.726870825263 + Coulomb energy = 2877.276660576832 + Exchange-Corr. energy = -178.224044961477 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000040575 - Total iterative time = 13.6s - + Total iterative time = 0.9s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.072958D+00 - MO Center= -1.9D-16, -4.1D-16, 1.5D-16, r^2= 1.9D-01 + MO Center= -4.3D-17, -2.9D-16, 3.8D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.179656 1 Xe pz 12 0.726491 1 Xe pz - 9 -0.213145 1 Xe pz - + 14 0.767904 1 Xe py 15 -0.710576 1 Xe pz + 13 0.563061 1 Xe px 11 0.472914 1 Xe py + 12 -0.437608 1 Xe pz 10 0.346761 1 Xe px + Vector 18 Occ=2.000000D+00 E=-5.072958D+00 - MO Center= 1.1D-16, 7.6D-16, -4.0D-16, r^2= 1.9D-01 + MO Center= 4.7D-16, -5.2D-17, -3.0D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.181306 1 Xe py 11 0.727507 1 Xe py - 8 -0.213443 1 Xe py - + 13 1.045992 1 Xe px 10 0.644174 1 Xe px + 15 0.400902 1 Xe pz 14 -0.395995 1 Xe py + 12 0.246896 1 Xe pz 11 -0.243873 1 Xe py + 7 -0.188994 1 Xe px + Vector 19 Occ=2.000000D+00 E=-2.257453D+00 - MO Center= 1.9D-16, -1.2D-16, -2.2D-16, r^2= 2.5D-01 + MO Center= 2.7D-17, 4.8D-18, -2.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.746837 1 Xe dxz 24 -0.701401 1 Xe dxz - 29 0.620812 1 Xe dxy 23 -0.249272 1 Xe dxy - 32 -0.192767 1 Xe dyz - + 33 1.054259 1 Xe dzz 31 -0.698162 1 Xe dyy + 27 -0.423313 1 Xe dzz 28 -0.356097 1 Xe dxx + 25 0.280330 1 Xe dyy + Vector 20 Occ=2.000000D+00 E=-2.257453D+00 - MO Center= 5.5D-16, 2.3D-16, 1.8D-16, r^2= 2.5D-01 + MO Center= 6.5D-17, -2.1D-16, -5.3D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.051220 1 Xe dyz 29 0.967823 1 Xe dxy - 31 -0.649214 1 Xe dyy 28 0.506263 1 Xe dxx - 26 -0.422093 1 Xe dyz 23 -0.388606 1 Xe dxy - 25 0.260676 1 Xe dyy 22 -0.203278 1 Xe dxx - 30 -0.201006 1 Xe dxz - + 29 1.086621 1 Xe dxy 28 0.797283 1 Xe dxx + 31 -0.672989 1 Xe dyy 23 -0.436307 1 Xe dxy + 22 -0.320130 1 Xe dxx 25 0.270223 1 Xe dyy + 30 -0.216607 1 Xe dxz 32 -0.207050 1 Xe dyz + Vector 21 Occ=2.000000D+00 E=-2.257453D+00 - MO Center= -1.3D-16, -3.7D-16, -2.2D-16, r^2= 2.5D-01 + MO Center= 1.1D-16, 5.6D-17, -5.9D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.118179 1 Xe dyz 31 0.797972 1 Xe dyy - 28 -0.540473 1 Xe dxx 29 0.481954 1 Xe dxy - 26 -0.448978 1 Xe dyz 25 -0.320407 1 Xe dyy - 33 -0.257499 1 Xe dzz 22 0.217014 1 Xe dxx - 23 -0.193517 1 Xe dxy - + 29 1.509944 1 Xe dxy 23 -0.606282 1 Xe dxy + 28 -0.574000 1 Xe dxx 31 0.439939 1 Xe dyy + 30 0.291635 1 Xe dxz 22 0.230476 1 Xe dxx + 32 0.177788 1 Xe dyz 25 -0.176647 1 Xe dyy + Vector 22 Occ=2.000000D+00 E=-2.257453D+00 - MO Center= -9.5D-17, 4.0D-16, 2.4D-16, r^2= 2.5D-01 + MO Center= -2.7D-17, -6.5D-17, 4.2D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.357234 1 Xe dxy 32 -1.037265 1 Xe dyz - 30 -0.592317 1 Xe dxz 23 -0.544965 1 Xe dxy - 26 0.416489 1 Xe dyz 24 0.237831 1 Xe dxz - 33 -0.235319 1 Xe dzz 31 0.222079 1 Xe dyy - + 32 1.821771 1 Xe dyz 26 -0.731489 1 Xe dyz + 30 0.237632 1 Xe dxz 28 0.173320 1 Xe dxx + Vector 23 Occ=2.000000D+00 E=-2.257453D+00 - MO Center= -1.9D-16, -1.6D-17, 1.5D-16, r^2= 2.5D-01 + MO Center= -4.5D-17, 4.6D-18, -2.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.008332 1 Xe dzz 28 -0.780690 1 Xe dxx - 27 -0.404872 1 Xe dzz 22 0.313468 1 Xe dxx - 29 0.286580 1 Xe dxy 31 -0.227642 1 Xe dyy - 30 -0.174000 1 Xe dxz - + 30 1.808114 1 Xe dxz 24 -0.726005 1 Xe dxz + 32 -0.291158 1 Xe dyz 28 0.193765 1 Xe dxx + Vector 24 Occ=2.000000D+00 E=-6.362976D-01 - MO Center= 2.5D-15, -2.8D-15, -4.6D-15, r^2= 1.2D+00 + MO Center= -1.1D-15, 2.0D-15, -7.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.691048 1 Xe s 4 0.607140 1 Xe s 6 -0.452105 1 Xe s 3 -0.284107 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-2.734755D-01 - MO Center= -8.2D-15, 1.7D-15, 5.5D-15, r^2= 1.8D+00 + MO Center= -1.8D-15, -1.4D-15, 4.3D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.923804 1 Xe px 13 0.554274 1 Xe px - 19 0.256407 1 Xe px 10 0.250885 1 Xe px - + 18 0.871553 1 Xe pz 15 0.522924 1 Xe pz + 16 -0.271373 1 Xe px 21 0.241904 1 Xe pz + 12 0.236695 1 Xe pz 13 -0.162821 1 Xe px + Vector 26 Occ=2.000000D+00 E=-2.734755D-01 - MO Center= 2.2D-15, 9.5D-16, -3.4D-15, r^2= 1.8D+00 + MO Center= -2.7D-15, -6.0D-16, 4.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.815213 1 Xe pz 15 0.489121 1 Xe pz - 17 0.434569 1 Xe py 14 0.260738 1 Xe py - 21 0.226267 1 Xe pz 12 0.221394 1 Xe pz - + 16 0.618246 1 Xe px 17 -0.620147 1 Xe py + 13 0.370942 1 Xe px 14 -0.372083 1 Xe py + 18 0.295888 1 Xe pz 15 0.177530 1 Xe pz + 19 0.171598 1 Xe px 20 -0.172125 1 Xe py + 10 0.167902 1 Xe px 11 -0.168418 1 Xe py + Vector 27 Occ=2.000000D+00 E=-2.734755D-01 - MO Center= 5.0D-16, -2.9D-15, 4.8D-16, r^2= 1.8D+00 + MO Center= 3.8D-15, 3.4D-16, -8.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.815610 1 Xe py 14 0.489359 1 Xe py - 18 -0.434892 1 Xe pz 15 -0.260931 1 Xe pz - 20 0.226377 1 Xe py 11 0.221502 1 Xe py - + 17 0.669825 1 Xe py 16 0.631260 1 Xe px + 14 0.401889 1 Xe py 13 0.378750 1 Xe px + 20 0.185914 1 Xe py 11 0.181910 1 Xe py + 19 0.175210 1 Xe px 10 0.171436 1 Xe px + Vector 28 Occ=0.000000D+00 E= 1.791690D-01 - MO Center= 1.5D-14, 7.2D-16, -2.1D-13, r^2= 4.2D+00 + MO Center= 2.0D-14, -6.6D-14, -1.8D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.970363 1 Xe s 5 1.737558 1 Xe s @@ -7846,77 +10583,83 @@ set dft:direct F 39 -1.240834 1 Xe dzz 4 0.750613 1 Xe s 28 0.671438 1 Xe dxx 31 0.671438 1 Xe dyy 33 0.671438 1 Xe dzz 3 -0.389650 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.131531D-01 - MO Center= -2.6D-14, 5.6D-16, 1.7D-14, r^2= 5.0D+00 + MO Center= 8.9D-14, 2.8D-14, 6.6D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.334120 1 Xe px 16 1.228852 1 Xe px - 13 0.499049 1 Xe px 10 0.214149 1 Xe px - + 19 -0.983554 1 Xe px 16 0.905947 1 Xe px + 21 -0.809894 1 Xe pz 18 0.745990 1 Xe pz + 20 -0.400670 1 Xe py 13 0.367914 1 Xe px + 17 0.369055 1 Xe py 15 0.302953 1 Xe pz + 10 0.157877 1 Xe px + Vector 30 Occ=0.000000D+00 E= 2.131531D-01 - MO Center= 5.0D-15, -3.1D-14, 1.3D-14, r^2= 5.0D+00 + MO Center= -1.0D-13, 1.1D-14, 1.1D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.320636 1 Xe py 17 1.216432 1 Xe py - 14 0.494005 1 Xe py 11 0.211984 1 Xe py - 21 0.189615 1 Xe pz 18 -0.174653 1 Xe pz - + 21 -0.996004 1 Xe pz 18 0.917415 1 Xe pz + 19 0.878312 1 Xe px 16 -0.809009 1 Xe px + 15 0.372571 1 Xe pz 13 -0.328546 1 Xe px + 12 0.159875 1 Xe pz + Vector 31 Occ=0.000000D+00 E= 2.131531D-01 - MO Center= 3.3D-15, 4.0D-14, 2.2D-13, r^2= 5.0D+00 + MO Center= -8.6D-16, 3.1D-14, -3.7D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.321908 1 Xe pz 18 1.217603 1 Xe pz - 15 0.494480 1 Xe pz 12 0.212188 1 Xe pz - 20 -0.190383 1 Xe py 17 0.175361 1 Xe py - + 20 -1.266064 1 Xe py 17 1.166166 1 Xe py + 14 0.473591 1 Xe py 21 0.368634 1 Xe pz + 18 -0.339547 1 Xe pz 19 0.212210 1 Xe px + 11 0.203224 1 Xe py 16 -0.195466 1 Xe px + Vector 32 Occ=0.000000D+00 E= 3.099083D-01 - MO Center= -2.9D-15, 4.2D-15, -4.1D-15, r^2= 1.9D+00 + MO Center= 2.1D-15, 3.7D-15, -2.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.950445 1 Xe dyy 39 -0.606918 1 Xe dzz - 38 -0.507635 1 Xe dyz 36 0.500434 1 Xe dxz - 34 -0.343527 1 Xe dxx 31 0.326606 1 Xe dyy - 33 -0.208558 1 Xe dzz 32 -0.174441 1 Xe dyz - 30 0.171966 1 Xe dxz - + 38 1.437112 1 Xe dyz 39 -0.566031 1 Xe dzz + 32 0.493841 1 Xe dyz 36 0.394309 1 Xe dxz + 34 0.370629 1 Xe dxx 35 0.302336 1 Xe dxy + 33 -0.194508 1 Xe dzz 37 0.195401 1 Xe dyy + 26 -0.176434 1 Xe dyz + Vector 33 Occ=0.000000D+00 E= 3.099083D-01 - MO Center= 1.4D-14, -1.7D-14, -3.3D-14, r^2= 1.9D+00 + MO Center= -8.2D-16, 4.4D-16, -1.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.493248 1 Xe dyz 36 0.782825 1 Xe dxz - 32 0.513131 1 Xe dyz 35 0.341826 1 Xe dxy - 34 -0.338150 1 Xe dxx 30 0.269006 1 Xe dxz - 37 0.188888 1 Xe dyy 26 -0.183326 1 Xe dyz - + 35 0.870016 1 Xe dxy 39 0.800457 1 Xe dzz + 38 0.736854 1 Xe dyz 34 -0.507418 1 Xe dxx + 29 0.298967 1 Xe dxy 37 -0.293039 1 Xe dyy + 33 0.275065 1 Xe dzz 32 0.253208 1 Xe dyz + 36 0.189791 1 Xe dxz 28 -0.174366 1 Xe dxx + Vector 34 Occ=0.000000D+00 E= 3.099083D-01 - MO Center= -1.9D-16, 6.0D-15, 2.5D-16, r^2= 1.9D+00 + MO Center= -6.1D-16, -3.5D-15, 2.1D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.753942 1 Xe dxy 29 0.602715 1 Xe dxy - 38 -0.230122 1 Xe dyz 23 -0.215331 1 Xe dxy - 39 -0.211908 1 Xe dzz 34 0.197015 1 Xe dxx - + 35 1.410727 1 Xe dxy 38 -0.652208 1 Xe dyz + 37 0.529944 1 Xe dyy 29 0.484774 1 Xe dxy + 39 -0.372214 1 Xe dzz 32 -0.224121 1 Xe dyz + 31 0.182107 1 Xe dyy 23 -0.173195 1 Xe dxy + 34 -0.157729 1 Xe dxx + Vector 35 Occ=0.000000D+00 E= 3.099083D-01 - MO Center= -1.7D-15, -2.5D-16, 1.3D-15, r^2= 1.9D+00 + MO Center= -1.8D-15, -2.9D-15, -4.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.900740 1 Xe dxx 39 -0.777963 1 Xe dzz - 38 0.523913 1 Xe dyz 28 0.309525 1 Xe dxx - 35 -0.306788 1 Xe dxy 36 0.268677 1 Xe dxz - 33 -0.267335 1 Xe dzz 32 0.180035 1 Xe dyz - + 37 -0.830581 1 Xe dyy 34 0.824614 1 Xe dxx + 35 0.674407 1 Xe dxy 38 -0.296228 1 Xe dyz + 31 -0.285416 1 Xe dyy 28 0.283366 1 Xe dxx + 29 0.231750 1 Xe dxy + Vector 36 Occ=0.000000D+00 E= 3.099083D-01 - MO Center= -2.8D-15, 1.1D-15, -3.2D-15, r^2= 1.9D+00 + MO Center= -2.0D-15, 5.4D-16, -3.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.536787 1 Xe dxz 38 -0.699380 1 Xe dyz - 30 0.528093 1 Xe dxz 37 -0.383447 1 Xe dyy - 39 0.246157 1 Xe dzz 32 -0.240331 1 Xe dyz - 24 -0.188671 1 Xe dxz - + 36 1.758081 1 Xe dxz 30 0.604137 1 Xe dxz + 38 -0.427414 1 Xe dyz 24 -0.215839 1 Xe dxz + Vector 37 Occ=0.000000D+00 E= 1.173051D+00 - MO Center= -2.2D-16, -2.1D-15, -7.2D-16, r^2= 2.8D+00 + MO Center= 1.4D-15, -3.0D-15, 2.6D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.810762 1 Xe s 34 -2.745464 1 Xe dxx @@ -7924,22 +10667,125 @@ set dft:direct F 28 1.517108 1 Xe dxx 31 1.517108 1 Xe dyy 33 1.517108 1 Xe dzz 5 -1.370075 1 Xe s 4 1.275546 1 Xe s 2 -0.153582 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.09E-4 3.11E-4 3.13E-4 5.21E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 0.91 0.91 0.91 0.91 0.91 0.91 0.15 0.0 0.0 0.0 +dft:xcrho 60 61 66 0.19 0.19 0.21 0.19 0.19 0.20 3.09E-3 0.0 0.0 0.0 +dft:tabcd 60 61 66 0.12 0.13 0.13 0.12 0.13 0.13 2.03E-3 0.0 0.0 0.0 +dft:ebf 60 61 66 5.90E-2 6.15E-2 6.80E-2 5.84E-2 6.02E-2 6.29E-2 9.53E-4 0.0 0.0 0.0 +dft:excf 60 61 66 1.10E-2 1.20E-2 1.40E-2 1.12E-2 1.21E-2 1.29E-2 1.96E-4 0.0 0.0 0.0 +dft:diag 7 7 7 0.0 0.0 0.0 1.77E-3 1.77E-3 1.77E-3 2.53E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.79E-5 5.13E-5 5.41E-5 9.02E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 9.99E-4 1.00E-3 1.00E-3 1.00E-3 1.00E-3 1.00E-3 1.67E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 3.23E-3 3.23E-3 3.23E-3 5.39E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.91 0.91 0.91 0.91 0.91 0.91 0.15 0.0 0.0 0.0 +dft:dgemm 49 49 49 3.00E-3 3.75E-3 4.00E-3 2.95E-3 3.00E-3 3.02E-3 6.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.00E-3 5.00E-3 6.07E-3 6.09E-3 6.10E-3 6.10E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.40D+02 + with a timing overhead of 1.36D-04s - Task times cpu: 15.6s wall: 15.6s - - + Task times cpu: 1.1s wall: 1.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F T T F 0.000000 1.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7957,12 +10803,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05 metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -7974,7 +10819,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7989,7 +10834,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7998,17 +10843,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M05 Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -8017,134 +10857,138 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 24.0 + Time prior to 1st pass: 24.0 - Time after variat. SCF: 225.0 - Time prior to 1st pass: 225.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7230.1054724284 -7.23D+03 1.42D-02 1.69D+00 227.2 - d= 0,ls=0.0,diis 2 -7230.1086420628 -3.17D-03 5.15D-03 2.92D-03 229.3 - d= 0,ls=0.0,diis 3 -7230.1086893350 -4.73D-05 2.56D-03 1.84D-03 231.5 - d= 0,ls=0.0,diis 4 -7230.1090136742 -3.24D-04 8.10D-05 1.70D-06 233.7 - d= 0,ls=0.0,diis 5 -7230.1090139785 -3.04D-07 8.47D-07 4.24D-11 235.9 + d= 0,ls=0.0,diis 1 -7230.1054723746 -7.23D+03 1.42D-02 1.69D+00 24.1 + d= 0,ls=0.0,diis 2 -7230.1086420037 -3.17D-03 5.15D-03 2.92D-03 24.3 + d= 0,ls=0.0,diis 3 -7230.1086893335 -4.73D-05 2.56D-03 1.84D-03 24.4 + d= 0,ls=0.0,diis 4 -7230.1090136733 -3.24D-04 8.10D-05 1.70D-06 24.6 + d= 0,ls=0.0,diis 5 -7230.1090139776 -3.04D-07 8.47D-07 4.20D-11 24.7 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7230.109013978516 - One electron energy = -9929.637545506002 - Coulomb energy = 2877.190851568481 - Exchange-Corr. energy = -177.662320040995 + Total DFT energy = -7230.109013977600 + One electron energy = -9929.637544287512 + Coulomb energy = 2877.190850319118 + Exchange-Corr. energy = -177.662320009206 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000043266 - Total iterative time = 10.9s - + Total iterative time = 0.8s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.009547D+00 - MO Center= -3.0D-16, 9.8D-17, -1.9D-16, r^2= 1.9D-01 + MO Center= -1.3D-15, -2.7D-16, -6.4D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.824220 1 Xe py 15 -0.761907 1 Xe pz - 11 0.506382 1 Xe py 12 -0.468098 1 Xe pz - 13 -0.396853 1 Xe px 10 -0.243818 1 Xe px - + 13 0.983327 1 Xe px 10 0.604134 1 Xe px + 15 -0.534761 1 Xe pz 14 0.405501 1 Xe py + 12 -0.328545 1 Xe pz 11 0.249131 1 Xe py + 7 -0.177102 1 Xe px + Vector 18 Occ=2.000000D+00 E=-5.009547D+00 - MO Center= -7.0D-17, 2.2D-16, 2.3D-16, r^2= 1.9D-01 + MO Center= 4.9D-16, -2.9D-16, -3.9D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.114642 1 Xe px 10 0.684811 1 Xe px - 14 0.384404 1 Xe py 11 0.236169 1 Xe py - 7 -0.200753 1 Xe px 15 -0.164740 1 Xe pz - + 15 1.061750 1 Xe pz 12 0.652315 1 Xe pz + 13 0.520650 1 Xe px 10 0.319876 1 Xe px + 9 -0.191227 1 Xe pz + Vector 19 Occ=2.000000D+00 E=-2.233436D+00 - MO Center= 8.0D-17, -7.4D-18, 5.9D-17, r^2= 2.5D-01 + MO Center= 8.4D-16, -4.5D-17, 1.4D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.830013 1 Xe dxy 23 -0.732213 1 Xe dxy - 28 0.196817 1 Xe dxx 33 -0.167467 1 Xe dzz - + 28 0.972469 1 Xe dxx 33 -0.888718 1 Xe dzz + 22 -0.389098 1 Xe dxx 27 0.355588 1 Xe dzz + Vector 20 Occ=2.000000D+00 E=-2.233436D+00 - MO Center= -4.9D-17, -4.1D-18, -4.6D-17, r^2= 2.5D-01 + MO Center= 1.9D-17, 2.7D-17, 1.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.977519 1 Xe dxx 33 -0.834825 1 Xe dzz - 22 -0.391119 1 Xe dxx 29 -0.369920 1 Xe dxy - 27 0.334025 1 Xe dzz - + 31 1.073600 1 Xe dyy 33 -0.610446 1 Xe dzz + 28 -0.463154 1 Xe dxx 25 -0.429562 1 Xe dyy + 27 0.244248 1 Xe dzz 22 0.185314 1 Xe dxx + Vector 21 Occ=2.000000D+00 E=-2.233436D+00 - MO Center= 6.7D-18, -2.8D-17, -1.9D-16, r^2= 2.5D-01 + MO Center= 3.9D-17, 1.1D-17, 8.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.433850 1 Xe dxz 32 1.185553 1 Xe dyz - 24 -0.573703 1 Xe dxz 26 -0.474356 1 Xe dyz - + 32 1.717331 1 Xe dyz 29 0.693048 1 Xe dxy + 26 -0.687127 1 Xe dyz 23 -0.277298 1 Xe dxy + 30 -0.241026 1 Xe dxz + Vector 22 Occ=2.000000D+00 E=-2.233436D+00 - MO Center= 1.3D-16, -2.1D-16, 2.7D-16, r^2= 2.5D-01 + MO Center= 3.4D-16, 2.0D-16, -1.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.440827 1 Xe dyz 30 -1.169261 1 Xe dxz - 26 -0.576494 1 Xe dyz 24 0.467837 1 Xe dxz - + 29 1.668513 1 Xe dxy 32 -0.729851 1 Xe dyz + 23 -0.667594 1 Xe dxy 30 -0.400662 1 Xe dxz + 26 0.292023 1 Xe dyz 24 0.160310 1 Xe dxz + Vector 23 Occ=2.000000D+00 E=-2.233436D+00 - MO Center= 6.4D-17, -9.4D-18, 2.5D-17, r^2= 2.5D-01 + MO Center= 2.6D-17, 1.7D-17, 6.2D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.058017 1 Xe dyy 33 -0.658709 1 Xe dzz - 25 -0.423327 1 Xe dyy 28 -0.399308 1 Xe dxx - 27 0.263558 1 Xe dzz 30 -0.245254 1 Xe dxz - 22 0.159768 1 Xe dxx - + 30 1.807817 1 Xe dxz 24 -0.723332 1 Xe dxz + 29 0.463498 1 Xe dxy 23 -0.185452 1 Xe dxy + Vector 24 Occ=2.000000D+00 E=-6.118706D-01 - MO Center= -1.2D-15, -5.4D-16, 2.8D-15, r^2= 1.2D+00 + MO Center= 6.6D-16, 7.2D-16, -2.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.702483 1 Xe s 4 0.574903 1 Xe s 6 -0.393016 1 Xe s 3 -0.282741 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-2.628950D-01 - MO Center= -3.1D-15, -4.4D-15, -2.1D-15, r^2= 1.8D+00 + MO Center= -2.4D-15, 8.2D-15, 2.8D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.657180 1 Xe pz 16 0.581818 1 Xe px - 15 0.393089 1 Xe pz 13 0.348012 1 Xe px - 17 0.264076 1 Xe py 21 0.189933 1 Xe pz - 12 0.177428 1 Xe pz 19 0.168152 1 Xe px - 14 0.157956 1 Xe py 10 0.157082 1 Xe px - + 16 0.757949 1 Xe px 13 0.453364 1 Xe px + 17 -0.437641 1 Xe py 18 0.272246 1 Xe pz + 14 -0.261773 1 Xe py 19 0.219056 1 Xe px + 10 0.204634 1 Xe px 15 0.162843 1 Xe pz + Vector 26 Occ=2.000000D+00 E=-2.628950D-01 - MO Center= -3.1D-15, -2.6D-15, -3.3D-15, r^2= 1.8D+00 + MO Center= -2.1D-14, 4.8D-15, 4.1D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.637808 1 Xe pz 16 0.619941 1 Xe px - 15 -0.381502 1 Xe pz 13 0.370815 1 Xe px - 17 0.221381 1 Xe py 21 -0.184334 1 Xe pz - 19 0.179170 1 Xe px 12 -0.172198 1 Xe pz - 10 0.167374 1 Xe px - + 18 0.770295 1 Xe pz 15 0.460748 1 Xe pz + 16 -0.425099 1 Xe px 17 -0.257045 1 Xe py + 13 -0.254271 1 Xe px 21 0.222624 1 Xe pz + 12 0.207967 1 Xe pz 14 -0.153750 1 Xe py + Vector 27 Occ=2.000000D+00 E=-2.628950D-01 - MO Center= 6.1D-16, 1.5D-17, 8.0D-16, r^2= 1.8D+00 + MO Center= 1.8D-15, -7.9D-15, 2.5D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.849346 1 Xe py 14 0.508032 1 Xe py - 16 -0.342484 1 Xe px 20 0.245471 1 Xe py - 11 0.229310 1 Xe py 13 -0.204855 1 Xe px - + 17 0.763238 1 Xe py 14 0.456527 1 Xe py + 18 0.415527 1 Xe pz 16 0.291443 1 Xe px + 15 0.248546 1 Xe pz 20 0.220585 1 Xe py + 11 0.206062 1 Xe py 13 0.174325 1 Xe px + Vector 28 Occ=0.000000D+00 E= 1.699083D-01 - MO Center= 4.5D-14, 4.2D-14, 2.7D-14, r^2= 4.3D+00 + MO Center= -1.2D-13, 1.1D-13, -7.2D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.086945 1 Xe s 5 1.715251 1 Xe s @@ -8152,80 +10996,78 @@ set dft:direct F 39 -1.294259 1 Xe dzz 4 0.749834 1 Xe s 28 0.690090 1 Xe dxx 31 0.690090 1 Xe dyy 33 0.690090 1 Xe dzz 3 -0.385933 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 1.866951D-01 - MO Center= -2.4D-14, -1.0D-15, 1.1D-14, r^2= 4.9D+00 + MO Center= 7.5D-14, 2.2D-15, 5.3D-14, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.201670 1 Xe px 16 1.113389 1 Xe px - 21 0.579035 1 Xe pz 18 -0.536496 1 Xe pz - 13 0.451329 1 Xe px 15 -0.217477 1 Xe pz - 10 0.193224 1 Xe px - + 19 -1.106064 1 Xe px 16 1.024807 1 Xe px + 21 -0.745561 1 Xe pz 18 0.690788 1 Xe pz + 13 0.415421 1 Xe px 15 0.280022 1 Xe pz + 10 0.177851 1 Xe px + Vector 30 Occ=0.000000D+00 E= 1.866951D-01 - MO Center= -1.8D-14, -1.1D-14, -3.7D-14, r^2= 4.9D+00 + MO Center= 4.5D-14, -3.5D-15, -7.6D-14, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.179193 1 Xe pz 18 1.092564 1 Xe pz - 19 -0.565198 1 Xe px 16 0.523676 1 Xe px - 15 0.442887 1 Xe pz 20 0.263691 1 Xe py - 17 -0.244319 1 Xe py 13 0.212280 1 Xe px - 12 0.189610 1 Xe pz - + 21 -1.094836 1 Xe pz 18 1.014404 1 Xe pz + 19 0.740518 1 Xe px 16 -0.686116 1 Xe px + 15 0.411204 1 Xe pz 13 -0.278127 1 Xe px + 20 -0.180128 1 Xe py 12 0.176046 1 Xe pz + 17 0.166895 1 Xe py + Vector 31 Occ=0.000000D+00 E= 1.866951D-01 - MO Center= -7.2D-15, -4.8D-14, -1.3D-14, r^2= 4.9D+00 + MO Center= -4.5D-15, -1.1D-13, 1.2D-14, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.307577 1 Xe py 17 1.211516 1 Xe py - 14 0.491106 1 Xe py 21 -0.231734 1 Xe pz - 18 0.214710 1 Xe pz 11 0.210254 1 Xe py - + 20 -1.321663 1 Xe py 17 1.224567 1 Xe py + 14 0.496397 1 Xe py 11 0.212519 1 Xe py + 21 0.157959 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 2.913543D-01 - MO Center= 1.3D-14, 2.0D-14, 1.2D-14, r^2= 1.9D+00 + MO Center= 1.1D-14, -1.3D-14, -3.2D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.206248 1 Xe dxy 38 0.995266 1 Xe dyz - 36 0.757194 1 Xe dxz 29 0.409760 1 Xe dxy - 32 0.338090 1 Xe dyz 37 -0.302797 1 Xe dyy - 30 0.257217 1 Xe dxz 34 0.202385 1 Xe dxx - + 37 0.926401 1 Xe dyy 35 -0.688016 1 Xe dxy + 39 -0.687833 1 Xe dzz 31 0.314696 1 Xe dyy + 34 -0.238567 1 Xe dxx 29 -0.233717 1 Xe dxy + 33 -0.233656 1 Xe dzz 36 0.223494 1 Xe dxz + Vector 33 Occ=0.000000D+00 E= 2.913543D-01 - MO Center= -1.7D-15, -6.7D-16, 9.0D-17, r^2= 1.9D+00 + MO Center= 4.1D-15, 1.5D-16, -1.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.883147 1 Xe dyy 34 -0.760605 1 Xe dxx - 35 0.727677 1 Xe dxy 31 0.300003 1 Xe dyy - 28 -0.258376 1 Xe dxx 29 0.247190 1 Xe dxy - + 34 1.019746 1 Xe dxx 39 -0.722760 1 Xe dzz + 28 0.346406 1 Xe dxx 37 -0.296987 1 Xe dyy + 33 -0.245520 1 Xe dzz + Vector 34 Occ=0.000000D+00 E= 2.913543D-01 - MO Center= 1.2D-15, 1.4D-15, -5.1D-15, r^2= 1.9D+00 + MO Center= 5.6D-15, 3.6D-15, -3.2D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.586180 1 Xe dxz 38 -0.598397 1 Xe dyz - 30 0.538822 1 Xe dxz 35 -0.391458 1 Xe dxy - 34 -0.296468 1 Xe dxx 39 0.206166 1 Xe dzz - 32 -0.203274 1 Xe dyz 24 -0.191744 1 Xe dxz - + 35 1.352863 1 Xe dxy 36 -0.979001 1 Xe dxz + 29 0.459565 1 Xe dxy 37 0.369175 1 Xe dyy + 30 -0.332565 1 Xe dxz 39 -0.305573 1 Xe dzz + 38 -0.219743 1 Xe dyz 23 -0.163540 1 Xe dxy + Vector 35 Occ=0.000000D+00 E= 2.913543D-01 - MO Center= -1.1D-16, 3.2D-15, 2.8D-16, r^2= 1.9D+00 + MO Center= -1.9D-15, -1.9D-15, 1.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.382453 1 Xe dyz 35 -1.077691 1 Xe dxy - 32 0.469616 1 Xe dyz 29 -0.366089 1 Xe dxy - 37 0.251200 1 Xe dyy 36 0.204523 1 Xe dxz - 26 -0.167116 1 Xe dyz - + 36 1.238749 1 Xe dxz 38 0.927630 1 Xe dyz + 35 0.919691 1 Xe dxy 30 0.420800 1 Xe dxz + 32 0.315114 1 Xe dyz 29 0.312417 1 Xe dxy + Vector 36 Occ=0.000000D+00 E= 2.913543D-01 - MO Center= 6.4D-17, 1.7D-15, 5.3D-15, r^2= 1.9D+00 + MO Center= -2.7D-15, 3.4D-15, -5.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.010519 1 Xe dzz 34 -0.612307 1 Xe dxx - 37 -0.398212 1 Xe dyy 36 -0.392749 1 Xe dxz - 33 0.343271 1 Xe dzz 28 -0.207999 1 Xe dxx - 38 0.188876 1 Xe dyz - + 38 1.546294 1 Xe dyz 36 -0.872475 1 Xe dxz + 32 0.525273 1 Xe dyz 35 -0.389589 1 Xe dxy + 30 -0.296378 1 Xe dxz 26 -0.186922 1 Xe dyz + Vector 37 Occ=0.000000D+00 E= 1.135021D+00 - MO Center= -2.6D-16, -9.5D-16, 1.6D-16, r^2= 2.7D+00 + MO Center= 5.2D-15, -1.6D-15, 7.5D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.723717 1 Xe s 34 -2.728334 1 Xe dxx @@ -8233,22 +11075,125 @@ set dft:direct F 28 1.536010 1 Xe dxx 31 1.536010 1 Xe dyy 33 1.536010 1 Xe dzz 5 -1.436532 1 Xe s 4 1.317199 1 Xe s 2 -0.152331 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.61E-4 2.62E-4 2.63E-4 5.26E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.74 0.75 0.75 0.75 0.75 0.75 0.15 0.0 0.0 0.0 +dft:xcrho 45 51 55 0.16 0.16 0.17 0.16 0.16 0.17 3.06E-3 0.0 0.0 0.0 +dft:tabcd 45 51 55 0.10 0.11 0.12 1.00E-1 0.11 0.11 2.03E-3 0.0 0.0 0.0 +dft:ebf 45 51 55 4.70E-2 4.82E-2 5.10E-2 4.84E-2 5.00E-2 5.20E-2 9.46E-4 0.0 0.0 0.0 +dft:excf 45 51 55 2.00E-3 4.00E-3 6.00E-3 5.51E-3 5.84E-3 6.19E-3 1.12E-4 0.0 0.0 0.0 +dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 1.55E-3 1.55E-3 1.55E-3 2.58E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.98E-5 4.17E-5 4.36E-5 8.73E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 8.33E-4 8.35E-4 8.36E-4 1.67E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 2.68E-3 2.68E-3 2.68E-3 5.37E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.74 0.75 0.75 0.76 0.76 0.76 0.15 0.0 0.0 0.0 +dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 2.46E-3 2.51E-3 2.53E-3 6.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.50E-3 6.00E-3 5.96E-3 5.98E-3 5.99E-3 5.99E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.92 0.93 0.93 0.94 0.94 0.94 0.94 0.0 0.0 0.0 +dft:total 1 1 1 0.95 0.95 0.96 0.97 0.97 0.97 0.97 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.85D+02 + with a timing overhead of 1.42D-04s - Task times cpu: 12.7s wall: 12.9s - - + Task times cpu: 1.0s wall: 1.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F T T F 0.000000 1.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8266,12 +11211,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05-2X metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -8283,7 +11227,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8298,7 +11242,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8307,17 +11251,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M05-2X Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -8326,134 +11265,138 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 24.9 + Time prior to 1st pass: 24.9 - Time after variat. SCF: 237.7 - Time prior to 1st pass: 237.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7228.7340172625 -7.23D+03 4.12D-02 5.41D+01 239.9 - d= 0,ls=0.0,diis 2 -7228.7806163548 -4.66D-02 7.01D-03 2.70D-02 242.1 - d= 0,ls=0.0,diis 3 -7228.7807638328 -1.47D-04 3.56D-03 2.17D-03 244.3 - d= 0,ls=0.0,diis 4 -7228.7810021242 -2.38D-04 1.05D-03 2.73D-04 246.4 - d= 0,ls=0.0,diis 5 -7228.7810479264 -4.58D-05 5.60D-05 5.32D-07 248.6 - d= 0,ls=0.0,diis 6 -7228.7810480554 -1.29D-07 9.38D-07 1.37D-10 250.8 + d= 0,ls=0.0,diis 1 -7228.7340149416 -7.23D+03 4.12D-02 5.41D+01 25.1 + d= 0,ls=0.0,diis 2 -7228.7806140522 -4.66D-02 7.01D-03 2.70D-02 25.2 + d= 0,ls=0.0,diis 3 -7228.7807638138 -1.50D-04 3.56D-03 2.17D-03 25.4 + d= 0,ls=0.0,diis 4 -7228.7810021097 -2.38D-04 1.05D-03 2.73D-04 25.5 + d= 0,ls=0.0,diis 5 -7228.7810479262 -4.58D-05 5.59D-05 5.29D-07 25.7 + d= 0,ls=0.0,diis 6 -7228.7810480546 -1.28D-07 9.43D-07 1.39D-10 25.8 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7228.781048055423 - One electron energy = -9928.076706747390 - Coulomb energy = 2875.510810549205 - Exchange-Corr. energy = -176.215151857237 + Total DFT energy = -7228.781048054568 + One electron energy = -9928.076704794976 + Coulomb energy = 2875.510808544576 + Exchange-Corr. energy = -176.215151804168 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000040053 - Total iterative time = 13.1s - + Total iterative time = 0.9s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-4.803426D+00 - MO Center= 3.9D-17, 2.7D-16, -4.2D-16, r^2= 1.9D-01 + MO Center= -6.5D-16, 7.2D-16, -3.1D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.036112 1 Xe pz 12 0.640933 1 Xe pz - 14 -0.498075 1 Xe py 11 -0.308106 1 Xe py - 13 0.290803 1 Xe px 9 -0.188628 1 Xe pz - 10 0.179889 1 Xe px - + 13 0.976207 1 Xe px 10 0.603876 1 Xe px + 14 0.602450 1 Xe py 11 0.372672 1 Xe py + 15 -0.300409 1 Xe pz 12 -0.185831 1 Xe pz + 7 -0.177723 1 Xe px + Vector 18 Occ=2.000000D+00 E=-4.803426D+00 - MO Center= -1.4D-16, 5.5D-17, 4.1D-16, r^2= 1.9D-01 + MO Center= 1.4D-16, -4.3D-16, -3.1D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.130092 1 Xe px 10 0.699068 1 Xe px - 15 -0.351914 1 Xe pz 12 -0.217692 1 Xe pz - 7 -0.205738 1 Xe px - + 15 1.147045 1 Xe pz 12 0.709556 1 Xe pz + 13 0.263564 1 Xe px 9 -0.208824 1 Xe pz + 10 0.163039 1 Xe px + Vector 19 Occ=2.000000D+00 E=-2.175885D+00 - MO Center= 1.1D-15, 3.8D-16, 1.9D-15, r^2= 2.5D-01 + MO Center= 4.9D-16, -3.6D-16, 2.9D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.815331 1 Xe dxz 24 -0.723622 1 Xe dxz - 32 0.427600 1 Xe dyz 26 -0.170449 1 Xe dyz - + 28 1.037088 1 Xe dxx 31 -0.770964 1 Xe dyy + 22 -0.413401 1 Xe dxx 25 0.307319 1 Xe dyy + 33 -0.266124 1 Xe dzz + Vector 20 Occ=2.000000D+00 E=-2.175885D+00 - MO Center= -8.0D-16, -1.1D-16, -7.2D-16, r^2= 2.5D-01 + MO Center= -6.2D-18, -6.2D-16, 2.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.355973 1 Xe dxy 32 1.237818 1 Xe dyz - 23 -0.540514 1 Xe dxy 26 -0.493415 1 Xe dyz - 30 -0.336990 1 Xe dxz - + 33 1.026519 1 Xe dzz 31 -0.741112 1 Xe dyy + 27 -0.409188 1 Xe dzz 30 0.327436 1 Xe dxz + 25 0.295420 1 Xe dyy 28 -0.285406 1 Xe dxx + Vector 21 Occ=2.000000D+00 E=-2.175885D+00 - MO Center= -9.3D-17, -2.7D-16, 1.1D-16, r^2= 2.5D-01 + MO Center= 8.1D-17, -3.6D-17, -9.4D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -1.330202 1 Xe dyz 29 1.281497 1 Xe dxy - 26 0.530241 1 Xe dyz 23 -0.510827 1 Xe dxy - 30 0.269381 1 Xe dxz - + 29 1.847085 1 Xe dxy 23 -0.736280 1 Xe dxy + 32 -0.264351 1 Xe dyz + Vector 22 Occ=2.000000D+00 E=-2.175885D+00 - MO Center= 5.6D-19, 2.4D-16, -3.4D-16, r^2= 2.5D-01 + MO Center= -3.2D-17, -1.0D-17, -2.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.073171 1 Xe dyy 33 -0.620517 1 Xe dzz - 28 -0.452655 1 Xe dxx 25 -0.427784 1 Xe dyy - 27 0.247348 1 Xe dzz 22 0.180436 1 Xe dxx - + 32 1.837340 1 Xe dyz 26 -0.732395 1 Xe dyz + 29 0.265619 1 Xe dxy 30 -0.183854 1 Xe dxz + Vector 23 Occ=2.000000D+00 E=-2.175885D+00 - MO Center= -4.0D-16, 3.5D-17, 2.3D-16, r^2= 2.5D-01 + MO Center= -1.8D-16, -4.7D-17, -1.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.977556 1 Xe dxx 33 -0.881120 1 Xe dzz - 22 -0.389670 1 Xe dxx 27 0.351229 1 Xe dzz - + 30 1.828397 1 Xe dxz 24 -0.728830 1 Xe dxz + 33 -0.189405 1 Xe dzz 32 0.172717 1 Xe dyz + Vector 24 Occ=2.000000D+00 E=-5.952976D-01 - MO Center= -1.7D-16, -3.9D-16, 4.1D-16, r^2= 1.2D+00 + MO Center= 4.6D-16, -8.0D-16, 1.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.666211 1 Xe s 5 0.655881 1 Xe s 6 -0.326662 1 Xe s 3 -0.298430 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-2.623328D-01 - MO Center= 1.9D-14, -2.5D-14, -1.6D-14, r^2= 1.8D+00 + MO Center= 4.0D-15, 6.0D-16, 8.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.750833 1 Xe py 14 0.452561 1 Xe py - 18 0.385669 1 Xe pz 16 0.380392 1 Xe px - 15 0.232460 1 Xe pz 13 0.229279 1 Xe px - 11 0.206175 1 Xe py 20 0.206702 1 Xe py - + 17 0.791854 1 Xe py 14 0.477286 1 Xe py + 18 -0.455312 1 Xe pz 15 -0.274437 1 Xe pz + 11 0.217439 1 Xe py 20 0.217995 1 Xe py + 16 0.151152 1 Xe px + Vector 26 Occ=2.000000D+00 E=-2.623328D-01 - MO Center= -5.2D-15, -3.4D-15, -3.9D-15, r^2= 1.8D+00 + MO Center= -1.9D-15, 2.6D-15, 1.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.828616 1 Xe px 13 0.499444 1 Xe px - 17 -0.412793 1 Xe py 14 -0.248809 1 Xe py - 10 0.227533 1 Xe px 19 0.228115 1 Xe px - + 16 0.854652 1 Xe px 13 0.515137 1 Xe px + 17 -0.285471 1 Xe py 10 0.234683 1 Xe px + 19 0.235283 1 Xe px 18 -0.212754 1 Xe pz + 14 -0.172066 1 Xe py + Vector 27 Occ=2.000000D+00 E=-2.623328D-01 - MO Center= -6.7D-16, -9.1D-16, -1.2D-15, r^2= 1.8D+00 + MO Center= -7.6D-16, 1.0D-15, -5.4D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.841583 1 Xe pz 15 0.507260 1 Xe pz - 17 -0.350771 1 Xe py 12 0.231094 1 Xe pz - 21 0.231685 1 Xe pz 14 -0.211425 1 Xe py - 16 -0.160892 1 Xe px - + 18 0.777570 1 Xe pz 15 0.468676 1 Xe pz + 17 0.385567 1 Xe py 16 0.322352 1 Xe px + 14 0.232398 1 Xe py 12 0.213516 1 Xe pz + 21 0.214063 1 Xe pz 13 0.194296 1 Xe px + Vector 28 Occ=0.000000D+00 E= 1.617033D-01 - MO Center= 3.2D-13, 2.4D-13, -2.1D-13, r^2= 4.3D+00 + MO Center= 1.7D-13, 1.3D-13, 7.9D-13, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.196195 1 Xe s 5 1.661403 1 Xe s @@ -8461,77 +11404,78 @@ set dft:direct F 39 -1.350504 1 Xe dzz 4 0.858692 1 Xe s 28 0.758776 1 Xe dxx 31 0.758776 1 Xe dyy 33 0.758776 1 Xe dzz 3 -0.395528 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 1.819902D-01 - MO Center= -3.3D-13, -5.9D-14, -5.9D-14, r^2= 5.0D+00 + MO Center= 8.5D-14, -1.7D-13, -4.5D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.306975 1 Xe px 16 1.202425 1 Xe px - 13 0.489986 1 Xe px 20 -0.234699 1 Xe py - 17 0.215924 1 Xe py 10 0.211602 1 Xe px - + 20 -1.135981 1 Xe py 17 1.045109 1 Xe py + 19 0.641077 1 Xe px 16 -0.589795 1 Xe px + 14 0.425880 1 Xe py 21 -0.288543 1 Xe pz + 18 0.265461 1 Xe pz 13 -0.240340 1 Xe px + 11 0.183918 1 Xe py + Vector 30 Occ=0.000000D+00 E= 1.819902D-01 - MO Center= 4.9D-14, -1.6D-13, 6.4D-15, r^2= 5.0D+00 + MO Center= 1.4D-13, 1.1D-13, -1.1D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.314089 1 Xe py 17 1.208969 1 Xe py - 14 0.492653 1 Xe py 19 0.239010 1 Xe px - 16 -0.219891 1 Xe px 11 0.212754 1 Xe py - + 19 -0.921355 1 Xe px 16 0.847652 1 Xe px + 20 -0.691725 1 Xe py 21 0.676247 1 Xe pz + 17 0.636391 1 Xe py 18 -0.622152 1 Xe pz + 13 0.345417 1 Xe px 14 0.259328 1 Xe py + 15 -0.253526 1 Xe pz + Vector 31 Occ=0.000000D+00 E= 1.819902D-01 - MO Center= -2.2D-14, -9.0D-15, 2.4D-13, r^2= 5.0D+00 + MO Center= -4.1D-13, -6.5D-14, -6.3D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.327605 1 Xe pz 18 1.221404 1 Xe pz - 15 0.497720 1 Xe pz 12 0.214942 1 Xe pz - + 21 -1.115402 1 Xe pz 18 1.026177 1 Xe pz + 19 -0.724440 1 Xe px 16 0.666489 1 Xe px + 15 0.418165 1 Xe pz 13 0.271593 1 Xe px + 12 0.180586 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 2.744540D-01 - MO Center= -7.8D-16, -6.7D-16, 8.4D-15, r^2= 1.9D+00 + MO Center= -4.2D-16, 3.5D-16, -3.9D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.023922 1 Xe dzz 37 -0.683050 1 Xe dyy - 33 0.349197 1 Xe dzz 34 -0.340872 1 Xe dxx - 31 -0.232946 1 Xe dyy 36 -0.150315 1 Xe dxz - + 36 1.727212 1 Xe dxz 30 0.589046 1 Xe dxz + 38 -0.436355 1 Xe dyz 35 -0.361066 1 Xe dxy + 24 -0.209195 1 Xe dxz + Vector 33 Occ=0.000000D+00 E= 2.744540D-01 - MO Center= -8.8D-15, 6.8D-15, 1.7D-15, r^2= 1.9D+00 + MO Center= 5.8D-15, 7.2D-16, -3.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.863358 1 Xe dxx 36 0.805676 1 Xe dxz - 37 -0.734397 1 Xe dyy 28 0.294438 1 Xe dxx - 30 0.274767 1 Xe dxz 31 -0.250458 1 Xe dyy - 38 0.207418 1 Xe dyz - + 39 1.001289 1 Xe dzz 34 -0.740923 1 Xe dxx + 33 0.341478 1 Xe dzz 37 -0.260366 1 Xe dyy + 28 -0.252683 1 Xe dxx 38 -0.243786 1 Xe dyz + Vector 34 Occ=0.000000D+00 E= 2.744540D-01 - MO Center= 6.1D-15, -4.1D-15, 4.9D-15, r^2= 1.9D+00 + MO Center= 8.2D-16, 1.3D-15, -6.9D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.577159 1 Xe dxy 36 -0.710988 1 Xe dxz - 29 0.537872 1 Xe dxy 38 0.523116 1 Xe dyz - 30 -0.242474 1 Xe dxz 23 -0.191021 1 Xe dxy - 32 0.178403 1 Xe dyz - + 37 1.016147 1 Xe dyy 34 -0.731948 1 Xe dxx + 31 0.346545 1 Xe dyy 39 -0.284199 1 Xe dzz + 28 -0.249622 1 Xe dxx + Vector 35 Occ=0.000000D+00 E= 2.744540D-01 - MO Center= -7.5D-15, 5.0D-15, 1.2D-14, r^2= 1.9D+00 + MO Center= 4.9D-17, 3.4D-16, 1.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.487926 1 Xe dyz 35 -0.803468 1 Xe dxy - 36 -0.641078 1 Xe dxz 32 0.507440 1 Xe dyz - 29 -0.274013 1 Xe dxy 30 -0.218632 1 Xe dxz - 26 -0.180213 1 Xe dyz - + 38 1.706065 1 Xe dyz 32 0.581834 1 Xe dyz + 35 -0.478869 1 Xe dxy 36 0.331797 1 Xe dxz + 26 -0.206633 1 Xe dyz 29 -0.163313 1 Xe dxy + Vector 36 Occ=0.000000D+00 E= 2.744540D-01 - MO Center= -1.7D-14, 7.7D-16, 8.1D-15, r^2= 1.9D+00 + MO Center= 2.4D-15, -1.3D-14, -2.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.310001 1 Xe dxz 38 0.868548 1 Xe dyz - 34 -0.470163 1 Xe dxx 30 0.446761 1 Xe dxz - 35 0.402268 1 Xe dxy 32 0.296208 1 Xe dyz - 37 0.282092 1 Xe dyy 39 0.188071 1 Xe dzz - 28 -0.160344 1 Xe dxx 24 -0.158663 1 Xe dxz - + 35 1.714172 1 Xe dxy 29 0.584599 1 Xe dxy + 36 0.454521 1 Xe dxz 38 0.376880 1 Xe dyz + 23 -0.207615 1 Xe dxy 30 0.155009 1 Xe dxz + Vector 37 Occ=0.000000D+00 E= 1.096969D+00 - MO Center= 1.1D-15, 9.2D-16, -3.0D-17, r^2= 2.6D+00 + MO Center= 4.2D-16, -1.1D-15, 2.2D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.622684 1 Xe s 34 -2.691561 1 Xe dxx @@ -8539,22 +11483,125 @@ set dft:direct F 28 1.471999 1 Xe dxx 31 1.471999 1 Xe dyy 33 1.471999 1 Xe dzz 5 -1.432716 1 Xe s 4 1.192846 1 Xe s 2 -0.158421 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.12E-4 3.13E-4 3.14E-4 5.23E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 0.90 0.90 0.91 0.91 0.91 0.91 0.15 0.0 0.0 0.0 +dft:xcrho 60 61 66 0.19 0.20 0.20 0.19 0.19 0.20 3.09E-3 0.0 0.0 0.0 +dft:tabcd 60 61 66 0.12 0.13 0.14 0.12 0.13 0.14 2.06E-3 0.0 0.0 0.0 +dft:ebf 60 61 66 5.50E-2 5.82E-2 6.30E-2 5.82E-2 6.01E-2 6.31E-2 9.57E-4 0.0 0.0 0.0 +dft:excf 60 61 66 5.00E-3 6.50E-3 9.00E-3 6.47E-3 7.01E-3 7.45E-3 1.13E-4 0.0 0.0 0.0 +dft:diag 7 7 7 2.00E-3 2.00E-3 2.00E-3 1.78E-3 1.78E-3 1.78E-3 2.54E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.74E-5 5.14E-5 5.44E-5 9.06E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 9.99E-4 1.00E-3 1.00E-3 1.00E-3 1.00E-3 1.00E-3 1.67E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.00E-3 5.00E-3 3.23E-3 3.23E-3 3.23E-3 5.39E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.90 0.90 0.91 0.91 0.91 0.91 0.15 0.0 0.0 0.0 +dft:dgemm 49 49 49 2.00E-3 2.00E-3 2.00E-3 2.93E-3 3.00E-3 3.02E-3 6.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 6.00E-3 5.93E-3 5.94E-3 5.95E-3 5.95E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.40D+02 + with a timing overhead of 2.04D-04s - Task times cpu: 14.9s wall: 14.9s - - + Task times cpu: 1.1s wall: 1.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F T T F 0.000000 1.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8572,12 +11619,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -8589,7 +11635,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8604,7 +11650,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8613,17 +11659,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06 Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -8632,133 +11673,141 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 26.0 + Time prior to 1st pass: 26.0 - Time after variat. SCF: 252.6 - Time prior to 1st pass: 252.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7181.6878958095 -7.18D+03 7.29D-02 3.35D+01 254.8 - d= 0,ls=0.0,diis 2 -7181.7229551283 -3.51D-02 5.02D-02 4.16D-01 257.0 - d= 0,ls=0.0,diis 3 -7181.7342473291 -1.13D-02 2.53D-02 2.21D-01 259.2 - d= 0,ls=0.0,diis 4 -7181.7678790298 -3.36D-02 1.30D-03 5.92D-04 261.4 - d= 0,ls=0.0,diis 5 -7181.7679754029 -9.64D-05 1.75D-04 1.66D-06 263.6 - d= 0,ls=0.0,diis 6 -7181.7679755668 -1.64D-07 2.31D-05 5.41D-08 265.7 - d= 0,ls=0.0,diis 7 -7181.7679755801 -1.34D-08 6.66D-08 3.26D-12 267.9 + d= 0,ls=0.0,diis 1 -7181.6878942344 -7.18D+03 7.29D-02 3.35D+01 26.2 + d= 0,ls=0.0,diis 2 -7181.7229612490 -3.51D-02 5.02D-02 4.16D-01 26.3 + d= 0,ls=0.0,diis 3 -7181.7342518398 -1.13D-02 2.53D-02 2.21D-01 26.5 + d= 0,ls=0.0,diis 4 -7181.7678790006 -3.36D-02 1.30D-03 5.92D-04 26.6 + d= 0,ls=0.0,diis 5 -7181.7679754020 -9.64D-05 1.75D-04 1.66D-06 26.8 + d= 0,ls=0.0,diis 6 -7181.7679755658 -1.64D-07 2.31D-05 5.41D-08 27.0 + d= 0,ls=0.0,diis 7 -7181.7679755792 -1.34D-08 6.67D-08 3.25D-12 27.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7181.767975580111 - One electron energy = -9917.039159616892 - Coulomb energy = 2864.187123287886 - Exchange-Corr. energy = -128.915939251104 + Total DFT energy = -7181.767975579209 + One electron energy = -9917.039159613634 + Coulomb energy = 2864.187123285525 + Exchange-Corr. energy = -128.915939251099 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000069030 - Total iterative time = 15.3s - + Total iterative time = 1.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-4.770800D+00 - MO Center= 2.0D-16, 5.4D-17, 4.2D-16, r^2= 2.0D-01 + MO Center= -1.6D-16, -3.3D-16, 4.3D-16, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.051594 1 Xe pz 12 0.656905 1 Xe pz - 13 -0.519740 1 Xe px 10 -0.324669 1 Xe px - 9 -0.194793 1 Xe pz - + 13 1.081437 1 Xe px 10 0.675547 1 Xe px + 14 0.460390 1 Xe py 11 0.287594 1 Xe py + 7 -0.200321 1 Xe px + Vector 18 Occ=2.000000D+00 E=-4.770800D+00 - MO Center= 8.4D-17, 3.8D-16, 2.4D-16, r^2= 2.0D-01 + MO Center= 5.9D-16, -2.0D-16, 3.1D-16, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.170515 1 Xe py 11 0.731192 1 Xe py - 8 -0.216821 1 Xe py - + 14 1.005934 1 Xe py 11 0.628382 1 Xe py + 13 -0.444783 1 Xe px 15 -0.416620 1 Xe pz + 10 -0.277845 1 Xe px 12 -0.260252 1 Xe pz + 8 -0.186335 1 Xe py + Vector 19 Occ=2.000000D+00 E=-2.007710D+00 - MO Center= -5.6D-17, -2.5D-17, 7.5D-16, r^2= 2.6D-01 + MO Center= 1.7D-16, 3.1D-16, -2.4D-16, r^2= 2.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.435521 1 Xe dxz 32 1.166583 1 Xe dyz - 24 -0.587714 1 Xe dxz 26 -0.477608 1 Xe dyz - + 33 1.056206 1 Xe dzz 31 -0.615533 1 Xe dyy + 28 -0.440673 1 Xe dxx 27 -0.432419 1 Xe dzz + 25 0.252004 1 Xe dyy 22 0.180415 1 Xe dxx + 32 -0.176621 1 Xe dyz + Vector 20 Occ=2.000000D+00 E=-2.007710D+00 - MO Center= 1.5D-16, -1.6D-16, -3.1D-16, r^2= 2.6D-01 + MO Center= 8.8D-17, 1.4D-16, 6.0D-17, r^2= 2.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.430079 1 Xe dyz 30 -1.170102 1 Xe dxz - 26 -0.585485 1 Xe dyz 24 0.479049 1 Xe dxz - + 29 1.492452 1 Xe dxy 32 1.082910 1 Xe dyz + 23 -0.611022 1 Xe dxy 26 -0.443352 1 Xe dyz + 30 0.152773 1 Xe dxz + Vector 21 Occ=2.000000D+00 E=-2.007710D+00 - MO Center= -1.4D-16, 3.9D-17, -1.2D-17, r^2= 2.6D-01 + MO Center= -6.5D-17, 1.5D-16, 1.1D-16, r^2= 2.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.845569 1 Xe dxy 23 -0.755590 1 Xe dxy - 32 0.154048 1 Xe dyz - + 32 1.491847 1 Xe dyz 29 -1.074397 1 Xe dxy + 26 -0.610774 1 Xe dyz 23 0.439867 1 Xe dxy + Vector 22 Occ=2.000000D+00 E=-2.007710D+00 - MO Center= 5.7D-16, -3.8D-17, -5.8D-16, r^2= 2.6D-01 + MO Center= 6.2D-17, -1.3D-16, 9.7D-18, r^2= 2.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.037326 1 Xe dxx 33 -0.743253 1 Xe dzz - 22 -0.424689 1 Xe dxx 27 0.304294 1 Xe dzz - 31 -0.294073 1 Xe dyy - + 28 0.971797 1 Xe dxx 31 -0.869422 1 Xe dyy + 22 -0.397861 1 Xe dxx 25 0.355948 1 Xe dyy + Vector 23 Occ=2.000000D+00 E=-2.007710D+00 - MO Center= -1.1D-16, 5.6D-17, -2.1D-16, r^2= 2.6D-01 + MO Center= -3.0D-16, 5.4D-17, -5.3D-16, r^2= 2.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.028009 1 Xe dyy 33 -0.768656 1 Xe dzz - 25 -0.420875 1 Xe dyy 27 0.314694 1 Xe dzz - 28 -0.259353 1 Xe dxx - + 30 1.838228 1 Xe dxz 24 -0.752585 1 Xe dxz + 29 -0.184605 1 Xe dxy + Vector 24 Occ=2.000000D+00 E=-5.455785D-01 - MO Center= 6.4D-16, 6.1D-16, 6.4D-16, r^2= 1.3D+00 + MO Center= 2.1D-15, -6.1D-16, 7.7D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.682121 1 Xe s 6 -0.558696 1 Xe s 4 0.478295 1 Xe s 3 -0.289810 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-1.973492D-01 - MO Center= -1.4D-14, 1.9D-14, 8.7D-15, r^2= 2.0D+00 + MO Center= 4.3D-15, 5.6D-16, 1.8D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.627134 1 Xe px 18 -0.547807 1 Xe pz - 13 0.396868 1 Xe px 15 -0.346668 1 Xe pz - 19 0.246652 1 Xe px 21 -0.215453 1 Xe pz - 10 0.183424 1 Xe px 17 0.172873 1 Xe py - 12 -0.160223 1 Xe pz - + 18 0.696069 1 Xe pz 16 0.460071 1 Xe px + 15 0.440492 1 Xe pz 13 0.291146 1 Xe px + 21 0.273764 1 Xe pz 12 0.203586 1 Xe pz + 19 0.180946 1 Xe px 17 0.164612 1 Xe py + Vector 26 Occ=2.000000D+00 E=-1.973492D-01 - MO Center= -3.5D-15, -2.7D-17, 2.6D-15, r^2= 2.0D+00 + MO Center= 7.8D-16, -5.5D-16, 1.5D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.827453 1 Xe py 14 0.523636 1 Xe py - 20 0.325438 1 Xe py 11 0.242014 1 Xe py - 18 0.184796 1 Xe pz - + 16 0.666317 1 Xe px 13 0.421664 1 Xe px + 17 -0.399546 1 Xe py 18 -0.345918 1 Xe pz + 19 0.262063 1 Xe px 14 -0.252844 1 Xe py + 15 -0.218907 1 Xe pz 10 0.194884 1 Xe px + 20 -0.157142 1 Xe py + Vector 27 Occ=2.000000D+00 E=-1.973492D-01 - MO Center= 9.4D-16, -1.5D-14, 7.3D-15, r^2= 2.0D+00 + MO Center= -7.4D-15, -1.1D-14, 1.8D-14, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.623724 1 Xe pz 16 0.570554 1 Xe px - 15 0.394711 1 Xe pz 13 0.361063 1 Xe px - 21 0.245311 1 Xe pz 19 0.224399 1 Xe px - 12 0.182427 1 Xe pz 10 0.166876 1 Xe px - + 17 0.732489 1 Xe py 14 0.463540 1 Xe py + 18 -0.345113 1 Xe pz 20 0.288088 1 Xe py + 16 0.260060 1 Xe px 15 -0.218398 1 Xe pz + 11 0.214238 1 Xe py 13 0.164573 1 Xe px + Vector 28 Occ=0.000000D+00 E= 2.160153D-01 - MO Center= -2.1D-13, -1.7D-13, -3.7D-14, r^2= 4.2D+00 + MO Center= 2.4D-14, 3.1D-14, 4.0D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.956883 1 Xe s 5 1.806325 1 Xe s @@ -8766,81 +11815,84 @@ set dft:direct F 39 -1.234414 1 Xe dzz 4 0.632669 1 Xe s 28 0.599388 1 Xe dxx 31 0.599388 1 Xe dyy 33 0.599388 1 Xe dzz 3 -0.403260 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.691526D-01 - MO Center= 1.9D-13, -1.1D-14, 6.5D-14, r^2= 4.8D+00 + MO Center= -3.0D-14, -2.7D-14, 5.6D-15, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.253757 1 Xe px 16 1.219509 1 Xe px - 13 0.516385 1 Xe px 21 -0.402692 1 Xe pz - 18 0.391692 1 Xe pz 10 0.226305 1 Xe px - 15 0.165857 1 Xe pz - + 19 -0.953197 1 Xe px 16 0.927158 1 Xe px + 20 -0.887509 1 Xe py 17 0.863265 1 Xe py + 13 0.392593 1 Xe px 14 0.365538 1 Xe py + 21 0.203599 1 Xe pz 18 -0.198037 1 Xe pz + 10 0.172054 1 Xe px 11 0.160197 1 Xe py + Vector 30 Occ=0.000000D+00 E= 2.691526D-01 - MO Center= 9.2D-15, 3.8D-16, -3.1D-14, r^2= 4.8D+00 + MO Center= -1.5D-15, 2.3D-15, -3.7D-15, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.254734 1 Xe pz 18 1.220458 1 Xe pz - 15 0.516787 1 Xe pz 19 0.403817 1 Xe px - 16 -0.392786 1 Xe px 12 0.226482 1 Xe pz - 13 -0.166320 1 Xe px - + 21 -1.174352 1 Xe pz 18 1.142273 1 Xe pz + 19 -0.522781 1 Xe px 16 0.508500 1 Xe px + 15 0.483680 1 Xe pz 20 0.292072 1 Xe py + 17 -0.284093 1 Xe py 13 0.215318 1 Xe px + 12 0.211973 1 Xe pz + Vector 31 Occ=0.000000D+00 E= 2.691526D-01 - MO Center= 8.5D-16, 1.6D-13, 4.5D-14, r^2= 4.8D+00 + MO Center= 3.7D-15, -6.5D-15, -4.9D-15, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.316733 1 Xe py 17 1.280763 1 Xe py - 14 0.542322 1 Xe py 11 0.237673 1 Xe py - + 20 -0.929909 1 Xe py 17 0.904507 1 Xe py + 19 0.745537 1 Xe px 16 -0.725171 1 Xe px + 21 -0.563164 1 Xe pz 18 0.547780 1 Xe pz + 14 0.383001 1 Xe py 13 -0.307064 1 Xe px + 15 0.231950 1 Xe pz 11 0.167850 1 Xe py + Vector 32 Occ=0.000000D+00 E= 3.745227D-01 - MO Center= -7.1D-16, 5.1D-17, -7.9D-17, r^2= 1.8D+00 + MO Center= -3.6D-15, 9.8D-16, -7.7D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.310233 1 Xe dxz 35 -1.145205 1 Xe dxy - 30 0.476846 1 Xe dxz 29 -0.416785 1 Xe dxy - 38 0.287038 1 Xe dyz 37 -0.251623 1 Xe dyy - 24 -0.174337 1 Xe dxz 23 0.152379 1 Xe dxy - + 34 1.019648 1 Xe dxx 37 -0.580114 1 Xe dyy + 39 -0.439534 1 Xe dzz 38 -0.379501 1 Xe dyz + 28 0.371090 1 Xe dxx 31 -0.211126 1 Xe dyy + 33 -0.159964 1 Xe dzz + Vector 33 Occ=0.000000D+00 E= 3.745227D-01 - MO Center= 5.3D-15, -2.7D-16, -1.3D-15, r^2= 1.8D+00 + MO Center= 2.8D-15, -5.5D-16, 1.0D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.316926 1 Xe dxy 36 1.002217 1 Xe dxz - 38 0.747557 1 Xe dyz 29 0.479282 1 Xe dxy - 30 0.364746 1 Xe dxz 32 0.272065 1 Xe dyz - 23 -0.175228 1 Xe dxy - + 35 1.708302 1 Xe dxy 29 0.621719 1 Xe dxy + 38 0.445651 1 Xe dyz 23 -0.227304 1 Xe dxy + 37 -0.223227 1 Xe dyy 36 -0.183979 1 Xe dxz + 32 0.162190 1 Xe dyz + Vector 34 Occ=0.000000D+00 E= 3.745227D-01 - MO Center= 3.6D-15, -1.0D-14, -2.7D-15, r^2= 1.8D+00 + MO Center= -3.8D-16, -2.0D-15, -5.5D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.925223 1 Xe dzz 37 -0.694539 1 Xe dyy - 38 -0.614698 1 Xe dyz 35 0.367257 1 Xe dxy - 33 0.336725 1 Xe dzz 31 -0.252770 1 Xe dyy - 34 -0.230684 1 Xe dxx 32 -0.223713 1 Xe dyz - + 39 0.938738 1 Xe dzz 37 -0.801880 1 Xe dyy + 38 -0.404375 1 Xe dyz 33 0.341644 1 Xe dzz + 31 -0.291836 1 Xe dyy 35 -0.225588 1 Xe dxy + Vector 35 Occ=0.000000D+00 E= 3.745227D-01 - MO Center= -6.4D-15, -5.4D-15, -5.4D-15, r^2= 1.8D+00 + MO Center= -1.8D-15, 2.0D-15, 1.9D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -0.901886 1 Xe dyz 34 0.880149 1 Xe dxx - 39 -0.465326 1 Xe dzz 37 -0.414823 1 Xe dyy - 32 -0.328232 1 Xe dyz 35 0.328520 1 Xe dxy - 28 0.320321 1 Xe dxx 36 0.230023 1 Xe dxz - 33 -0.169351 1 Xe dzz 31 -0.150970 1 Xe dyy - + 36 1.291530 1 Xe dxz 38 -1.124359 1 Xe dyz + 35 0.502914 1 Xe dxy 30 0.470039 1 Xe dxz + 32 -0.409199 1 Xe dyz 29 0.183030 1 Xe dxy + 37 0.183942 1 Xe dyy 24 -0.171849 1 Xe dxz + 34 -0.151365 1 Xe dxx + Vector 36 Occ=0.000000D+00 E= 3.745227D-01 - MO Center= 2.4D-14, 3.7D-14, -5.2D-14, r^2= 1.8D+00 + MO Center= 5.8D-15, 1.1D-14, -2.1D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.211729 1 Xe dyz 36 -0.722460 1 Xe dxz - 37 -0.617878 1 Xe dyy 34 0.504538 1 Xe dxx - 32 0.440996 1 Xe dyz 30 -0.262932 1 Xe dxz - 31 -0.224870 1 Xe dyy 28 0.183621 1 Xe dxx - 26 -0.161231 1 Xe dyz - + 36 1.261075 1 Xe dxz 38 1.237110 1 Xe dyz + 30 0.458955 1 Xe dxz 32 0.450233 1 Xe dyz + 35 -0.262419 1 Xe dxy 37 -0.192477 1 Xe dyy + 24 -0.167797 1 Xe dxz 26 -0.164608 1 Xe dyz + Vector 37 Occ=0.000000D+00 E= 1.255973D+00 - MO Center= 1.9D-15, -4.2D-16, 1.1D-16, r^2= 2.8D+00 + MO Center= -3.1D-16, -3.2D-16, -6.1D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.822514 1 Xe s 34 -2.762107 1 Xe dxx @@ -8848,22 +11900,125 @@ set dft:direct F 28 1.597300 1 Xe dxx 31 1.597300 1 Xe dyy 33 1.597300 1 Xe dzz 5 -1.449417 1 Xe s 4 1.409258 1 Xe s 2 -0.153539 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 0.0 0.0 0.0 3.59E-4 3.63E-4 3.66E-4 5.23E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 7 7 7 1.1 1.1 1.1 1.1 1.1 1.1 0.15 0.0 0.0 0.0 +dft:xcrho 63 71 77 0.22 0.23 0.24 0.22 0.23 0.24 3.08E-3 0.0 0.0 0.0 +dft:tabcd 63 71 77 0.14 0.14 0.15 0.14 0.15 0.16 2.02E-3 0.0 0.0 0.0 +dft:ebf 63 71 77 6.80E-2 7.15E-2 7.60E-2 6.82E-2 7.03E-2 7.35E-2 9.55E-4 0.0 0.0 0.0 +dft:excf 63 71 77 1.40E-2 1.62E-2 1.90E-2 1.44E-2 1.54E-2 1.64E-2 2.13E-4 0.0 0.0 0.0 +dft:diag 8 8 8 1.00E-3 1.00E-3 1.00E-3 2.04E-3 2.04E-3 2.04E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 5.46E-5 5.96E-5 6.48E-5 9.26E-6 0.0 0.0 0.0 +dft:bld12 7 7 7 1.00E-3 1.00E-3 1.00E-3 1.17E-3 1.17E-3 1.18E-3 1.68E-4 0.0 0.0 0.0 +dft:diis 7 7 7 3.00E-3 3.75E-3 4.00E-3 3.84E-3 3.84E-3 3.84E-3 5.49E-4 0.0 0.0 0.0 +dft:fockb 7 7 7 1.1 1.1 1.1 1.1 1.1 1.1 0.15 0.0 0.0 0.0 +dft:dgemm 57 57 57 4.00E-3 4.00E-3 4.00E-3 3.42E-3 3.48E-3 3.51E-3 6.15E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 5.00E-3 6.06E-3 6.08E-3 6.08E-3 6.08E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.2 1.2 1.2 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.95D+02 + with a timing overhead of 7.90D-05s - Task times cpu: 17.2s wall: 17.2s - - + Task times cpu: 1.3s wall: 1.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F T T F 0.000000 1.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8881,12 +12036,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-L Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -8898,7 +12052,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8913,7 +12067,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8922,17 +12076,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-L Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -8941,213 +12090,226 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 27.3 + Time prior to 1st pass: 27.3 - Time after variat. SCF: 269.8 - Time prior to 1st pass: 269.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7230.0443835501 -7.23D+03 1.16D-02 1.49D+00 272.1 - d= 0,ls=0.0,diis 2 -7230.0465391380 -2.16D-03 1.19D-03 4.17D-04 274.4 - d= 0,ls=0.0,diis 3 -7230.0465483292 -9.19D-06 3.53D-04 3.72D-05 276.6 - d= 0,ls=0.0,diis 4 -7230.0465519384 -3.61D-06 7.65D-05 2.25D-06 278.8 - d= 0,ls=0.0,diis 5 -7230.0465522686 -3.30D-07 1.94D-06 1.09D-09 280.9 + d= 0,ls=0.0,diis 1 -7230.0443808089 -7.23D+03 1.16D-02 1.49D+00 27.5 + d= 0,ls=0.0,diis 2 -7230.0465363900 -2.16D-03 1.19D-03 4.17D-04 27.6 + d= 0,ls=0.0,diis 3 -7230.0465483137 -1.19D-05 3.54D-04 3.72D-05 27.8 + d= 0,ls=0.0,diis 4 -7230.0465519360 -3.62D-06 7.65D-05 2.27D-06 27.9 + d= 0,ls=0.0,diis 5 -7230.0465522677 -3.32D-07 1.87D-06 9.84D-10 28.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7230.046552268614 - One electron energy = -9930.325068433667 - Coulomb energy = 2877.905524129601 - Exchange-Corr. energy = -177.627007964547 + Total DFT energy = -7230.046552267744 + One electron energy = -9930.325037321158 + Coulomb energy = 2877.905492146858 + Exchange-Corr. energy = -177.627007093445 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000037777 - Total iterative time = 11.2s - + Total iterative time = 0.8s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.202587D+00 - MO Center= -1.6D-16, -3.7D-16, -3.2D-16, r^2= 1.9D-01 + MO Center= -1.6D-16, -1.4D-15, -9.9D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.995490 1 Xe pz 14 -0.648499 1 Xe py - 12 0.612546 1 Xe pz 11 -0.399035 1 Xe py - 9 -0.179758 1 Xe pz - + 15 1.022476 1 Xe pz 12 0.629151 1 Xe pz + 14 -0.602533 1 Xe py 11 -0.370751 1 Xe py + 9 -0.184631 1 Xe pz + Vector 18 Occ=2.000000D+00 E=-5.202587D+00 - MO Center= 2.3D-16, 2.4D-16, 2.4D-16, r^2= 1.9D-01 + MO Center= -6.3D-16, -5.7D-16, 1.5D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.168206 1 Xe px 10 0.718821 1 Xe px - 7 -0.210945 1 Xe px 14 0.207886 1 Xe py - + 13 1.159372 1 Xe px 10 0.713385 1 Xe px + 14 0.255651 1 Xe py 7 -0.209350 1 Xe px + 11 0.157307 1 Xe py + Vector 19 Occ=2.000000D+00 E=-2.303223D+00 - MO Center= 1.1D-16, -1.3D-16, -2.8D-17, r^2= 2.5D-01 + MO Center= 1.9D-16, 9.3D-17, 6.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.788862 1 Xe dxy 23 -0.718862 1 Xe dxy - 32 -0.506824 1 Xe dyz 26 0.203669 1 Xe dyz - + 33 0.988534 1 Xe dzz 28 -0.790416 1 Xe dxx + 27 -0.397247 1 Xe dzz 32 -0.334414 1 Xe dyz + 22 0.317632 1 Xe dxx 30 0.291365 1 Xe dxz + 31 -0.198118 1 Xe dyy + Vector 20 Occ=2.000000D+00 E=-2.303223D+00 - MO Center= 2.2D-17, 2.4D-16, -1.9D-16, r^2= 2.5D-01 + MO Center= -7.3D-17, 6.8D-16, -4.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.719803 1 Xe dyz 26 -0.691111 1 Xe dyz - 29 0.527533 1 Xe dxy 30 0.493019 1 Xe dxz - 23 -0.211991 1 Xe dxy 24 -0.198122 1 Xe dxz - + 30 0.963196 1 Xe dxz 31 0.756935 1 Xe dyy + 32 -0.754809 1 Xe dyz 29 -0.510774 1 Xe dxy + 33 -0.400706 1 Xe dzz 24 -0.387065 1 Xe dxz + 28 -0.356229 1 Xe dxx 25 -0.304178 1 Xe dyy + 26 0.303323 1 Xe dyz 23 0.205257 1 Xe dxy + Vector 21 Occ=2.000000D+00 E=-2.303223D+00 - MO Center= 9.8D-17, -2.0D-17, 8.6D-18, r^2= 2.5D-01 + MO Center= 4.1D-16, 4.4D-16, -2.3D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.791942 1 Xe dxz 24 -0.720100 1 Xe dxz - 32 -0.514377 1 Xe dyz 26 0.206705 1 Xe dyz - + 29 1.777849 1 Xe dxy 23 -0.714437 1 Xe dxy + 31 0.286185 1 Xe dyy 32 -0.260140 1 Xe dyz + 28 -0.157122 1 Xe dxx + Vector 22 Occ=2.000000D+00 E=-2.303223D+00 - MO Center= 1.1D-16, 6.3D-17, 4.3D-18, r^2= 2.5D-01 + MO Center= 2.6D-16, 5.4D-17, 7.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.073044 1 Xe dyy 28 -0.608578 1 Xe dxx - 33 -0.464466 1 Xe dzz 25 -0.431208 1 Xe dyy - 22 0.244560 1 Xe dxx 27 0.186648 1 Xe dzz - + 30 1.320122 1 Xe dxz 31 -0.652037 1 Xe dyy + 28 0.580534 1 Xe dxx 24 -0.530497 1 Xe dxz + 32 -0.393660 1 Xe dyz 25 0.262024 1 Xe dyy + 22 -0.233290 1 Xe dxx 29 0.216666 1 Xe dxy + 26 0.158194 1 Xe dyz + Vector 23 Occ=2.000000D+00 E=-2.303223D+00 - MO Center= 1.3D-16, -4.3D-18, 1.7D-16, r^2= 2.5D-01 + MO Center= -2.6D-17, -1.3D-17, -6.0D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.971465 1 Xe dzz 28 0.888073 1 Xe dxx - 27 0.390388 1 Xe dzz 22 -0.356876 1 Xe dxx - - Vector 24 Occ=2.000000D+00 E=-6.472226D-01 - MO Center= -1.1D-15, -2.2D-15, 1.6D-16, r^2= 1.2D+00 + 32 1.604679 1 Xe dyz 30 0.848262 1 Xe dxz + 26 -0.644848 1 Xe dyz 24 -0.340878 1 Xe dxz + 28 -0.215340 1 Xe dxx 31 0.201196 1 Xe dyy + + Vector 24 Occ=2.000000D+00 E=-6.472225D-01 + MO Center= 4.2D-15, -4.0D-15, -4.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.670392 1 Xe s 4 0.616614 1 Xe s 6 -0.422425 1 Xe s 3 -0.277589 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-2.737687D-01 - MO Center= -4.5D-15, 1.8D-14, 4.5D-15, r^2= 1.8D+00 + + Vector 25 Occ=2.000000D+00 E=-2.737686D-01 + MO Center= 1.4D-14, -2.9D-15, -4.5D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.755445 1 Xe px 13 0.451034 1 Xe px - 18 -0.406827 1 Xe pz 17 -0.365364 1 Xe py - 15 -0.242893 1 Xe pz 14 -0.218138 1 Xe py - 10 0.203678 1 Xe px 19 0.200534 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-2.737687D-01 - MO Center= -4.4D-16, -5.9D-15, 9.1D-15, r^2= 1.8D+00 + 18 0.863707 1 Xe pz 15 0.515671 1 Xe pz + 16 -0.345624 1 Xe px 12 0.232867 1 Xe pz + 21 0.229272 1 Xe pz 13 -0.206353 1 Xe px + + Vector 26 Occ=2.000000D+00 E=-2.737686D-01 + MO Center= 1.1D-15, -1.9D-15, -1.1D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.839014 1 Xe pz 15 0.500928 1 Xe pz - 16 0.373738 1 Xe px 12 0.226209 1 Xe pz - 13 0.223138 1 Xe px 21 0.222717 1 Xe pz - 17 -0.161468 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-2.737687D-01 - MO Center= 1.8D-14, 5.7D-16, -1.1D-14, r^2= 1.8D+00 + 16 0.813096 1 Xe px 13 0.485454 1 Xe px + 18 0.347722 1 Xe pz 17 0.296076 1 Xe py + 10 0.219221 1 Xe px 19 0.215837 1 Xe px + 15 0.207605 1 Xe pz 14 0.176770 1 Xe py + + Vector 27 Occ=2.000000D+00 E=-2.737686D-01 + MO Center= -4.1D-15, -3.7D-15, -1.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.842694 1 Xe py 14 0.503125 1 Xe py - 16 0.399147 1 Xe px 13 0.238308 1 Xe px - 11 0.227201 1 Xe py 20 0.223694 1 Xe py - - Vector 28 Occ=0.000000D+00 E= 2.106762D-01 - MO Center= -7.2D-14, -6.0D-13, -8.9D-13, r^2= 4.1D+00 + 17 0.881921 1 Xe py 14 0.526545 1 Xe py + 16 -0.298521 1 Xe px 11 0.237777 1 Xe py + 20 0.234107 1 Xe py 13 -0.178230 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 2.106763D-01 + MO Center= -1.5D-13, -3.6D-14, 3.4D-13, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.907369 1 Xe s 5 1.764002 1 Xe s + 6 4.907370 1 Xe s 5 1.764002 1 Xe s 34 -1.210894 1 Xe dxx 37 -1.210894 1 Xe dyy 39 -1.210894 1 Xe dzz 4 0.713313 1 Xe s 28 0.642482 1 Xe dxx 31 0.642482 1 Xe dyy 33 0.642482 1 Xe dzz 3 -0.388125 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 2.478980D-01 - MO Center= 2.3D-13, 3.8D-14, 2.6D-14, r^2= 5.0D+00 + + Vector 29 Occ=0.000000D+00 E= 2.478981D-01 + MO Center= 2.6D-13, -1.0D-13, -3.6D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.320623 1 Xe px 16 1.208704 1 Xe px - 13 0.488684 1 Xe px 10 0.209145 1 Xe px - 20 -0.164070 1 Xe py 17 0.150165 1 Xe py - - Vector 30 Occ=0.000000D+00 E= 2.478980D-01 - MO Center= -1.0D-14, -1.8D-13, 5.2D-13, r^2= 5.0D+00 + 21 -1.148080 1 Xe pz 18 1.050783 1 Xe pz + 19 0.552789 1 Xe px 16 -0.505942 1 Xe px + 15 0.424836 1 Xe pz 20 -0.405848 1 Xe py + 17 0.371454 1 Xe py 13 -0.204555 1 Xe px + 12 0.181819 1 Xe pz 14 0.150180 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 2.478981D-01 + MO Center= -3.3D-14, 7.0D-15, -1.6D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.246809 1 Xe pz 18 1.141145 1 Xe pz - 20 0.479179 1 Xe py 15 0.461370 1 Xe pz - 17 -0.438570 1 Xe py 12 0.197455 1 Xe pz - 14 -0.177316 1 Xe py - - Vector 31 Occ=0.000000D+00 E= 2.478980D-01 - MO Center= -1.9D-13, 8.6D-13, 3.5D-13, r^2= 5.0D+00 + 19 -1.162232 1 Xe px 16 1.063736 1 Xe px + 21 -0.630433 1 Xe pz 18 0.577006 1 Xe pz + 13 0.430073 1 Xe px 15 0.233286 1 Xe pz + 20 0.200365 1 Xe py 10 0.184061 1 Xe px + 17 -0.183384 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 2.478981D-01 + MO Center= 3.8D-14, 1.7D-13, -1.8D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.237677 1 Xe py 17 1.132787 1 Xe py - 21 -0.465222 1 Xe pz 14 0.457991 1 Xe py - 18 0.425796 1 Xe pz 19 0.200249 1 Xe px - 11 0.196009 1 Xe py 16 -0.183279 1 Xe px - 15 0.172151 1 Xe pz - + 20 -1.258379 1 Xe py 17 1.151734 1 Xe py + 14 0.465651 1 Xe py 19 -0.363340 1 Xe px + 16 0.332548 1 Xe px 21 0.269895 1 Xe pz + 18 -0.247022 1 Xe pz 11 0.199287 1 Xe py + Vector 32 Occ=0.000000D+00 E= 3.230881D-01 - MO Center= 4.4D-15, 3.3D-16, 1.9D-14, r^2= 1.9D+00 + MO Center= -1.1D-13, 3.2D-14, 2.8D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.004612 1 Xe dzz 37 -0.728951 1 Xe dyy - 33 0.344917 1 Xe dzz 34 -0.275660 1 Xe dxx - 31 -0.250274 1 Xe dyy 35 -0.216978 1 Xe dxy - + 36 1.622285 1 Xe dxz 30 0.556986 1 Xe dxz + 35 0.519326 1 Xe dxy 37 -0.358706 1 Xe dyy + 39 0.207164 1 Xe dzz 24 -0.198998 1 Xe dxz + 29 0.178302 1 Xe dxy 34 0.151542 1 Xe dxx + Vector 33 Occ=0.000000D+00 E= 3.230881D-01 - MO Center= 2.1D-14, -8.1D-16, 7.5D-15, r^2= 1.9D+00 + MO Center= -1.3D-14, -2.5D-14, -9.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.471781 1 Xe dxy 38 0.679986 1 Xe dyz - 29 0.505313 1 Xe dxy 34 -0.450340 1 Xe dxx - 37 0.262091 1 Xe dyy 36 0.248378 1 Xe dxz - 32 0.233462 1 Xe dyz 39 0.188249 1 Xe dzz - 23 -0.180536 1 Xe dxy 28 -0.154617 1 Xe dxx - + 38 1.184526 1 Xe dyz 34 -0.699435 1 Xe dxx + 37 0.583410 1 Xe dyy 32 0.406688 1 Xe dyz + 36 0.365552 1 Xe dxz 35 -0.285092 1 Xe dxy + 28 -0.240140 1 Xe dxx 31 0.200305 1 Xe dyy + Vector 34 Occ=0.000000D+00 E= 3.230881D-01 - MO Center= -2.6D-15, 4.5D-15, -6.6D-15, r^2= 1.9D+00 + MO Center= -1.4D-14, -2.3D-14, 5.0D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.808358 1 Xe dxx 36 0.780374 1 Xe dxz - 38 0.689300 1 Xe dyz 37 -0.605577 1 Xe dyy - 35 0.312077 1 Xe dxy 28 0.277537 1 Xe dxx - 30 0.267929 1 Xe dxz 32 0.236660 1 Xe dyz - 31 -0.207915 1 Xe dyy 39 -0.202781 1 Xe dzz - + 39 0.849496 1 Xe dzz 37 -0.768675 1 Xe dyy + 38 0.591434 1 Xe dyz 36 -0.504749 1 Xe dxz + 33 0.291661 1 Xe dzz 31 -0.263912 1 Xe dyy + 35 -0.247879 1 Xe dxy 32 0.203059 1 Xe dyz + 30 -0.173298 1 Xe dxz + Vector 35 Occ=0.000000D+00 E= 3.230881D-01 - MO Center= -1.9D-14, -3.6D-15, 8.5D-15, r^2= 1.9D+00 + MO Center= 3.1D-15, -7.3D-15, 3.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.587795 1 Xe dxz 35 -0.562997 1 Xe dxy - 30 0.545144 1 Xe dxz 34 -0.374407 1 Xe dxx - 37 0.273916 1 Xe dyy 24 -0.194767 1 Xe dxz - 29 -0.193296 1 Xe dxy - + 35 1.688149 1 Xe dxy 29 0.579599 1 Xe dxy + 36 -0.523470 1 Xe dxz 38 0.393617 1 Xe dyz + 23 -0.207077 1 Xe dxy 30 -0.179725 1 Xe dxz + Vector 36 Occ=0.000000D+00 E= 3.230881D-01 - MO Center= 2.4D-14, -1.2D-13, -3.8D-14, r^2= 1.9D+00 + MO Center= 5.8D-15, -3.2D-15, -2.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.527265 1 Xe dyz 35 -0.822499 1 Xe dxy - 32 0.524362 1 Xe dyz 36 -0.327324 1 Xe dxz - 29 -0.282392 1 Xe dxy 37 0.244020 1 Xe dyy - 26 -0.187342 1 Xe dyz 34 -0.170127 1 Xe dxx - + 38 1.175917 1 Xe dyz 34 0.758603 1 Xe dxx + 39 -0.568509 1 Xe dzz 32 0.403733 1 Xe dyz + 28 0.260454 1 Xe dxx 35 -0.204486 1 Xe dxy + 33 -0.195188 1 Xe dzz 37 -0.190094 1 Xe dyy + Vector 37 Occ=0.000000D+00 E= 1.231268D+00 - MO Center= 2.9D-16, 2.1D-15, 3.3D-15, r^2= 2.8D+00 + MO Center= 9.6D-17, -1.6D-16, -1.8D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.864014 1 Xe s 34 -2.758960 1 Xe dxx @@ -9155,22 +12317,125 @@ set dft:direct F 28 1.530756 1 Xe dxx 31 1.530756 1 Xe dyy 33 1.530756 1 Xe dzz 5 -1.365009 1 Xe s 4 1.293020 1 Xe s 2 -0.153891 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.59E-4 2.60E-4 2.62E-4 5.25E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.75 0.76 0.76 0.76 0.76 0.76 0.15 0.0 0.0 0.0 +dft:xcrho 50 51 55 0.16 0.16 0.17 0.16 0.16 0.17 3.08E-3 0.0 0.0 0.0 +dft:tabcd 50 51 55 0.10 0.11 0.11 1.00E-1 0.11 0.11 2.02E-3 0.0 0.0 0.0 +dft:ebf 50 51 55 4.80E-2 5.02E-2 5.50E-2 4.86E-2 5.01E-2 5.25E-2 9.55E-4 0.0 0.0 0.0 +dft:excf 50 51 55 9.00E-3 1.07E-2 1.20E-2 1.01E-2 1.09E-2 1.16E-2 2.11E-4 0.0 0.0 0.0 +dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 1.53E-3 1.53E-3 1.53E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.93E-5 4.20E-5 4.46E-5 8.92E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 8.35E-4 8.36E-4 8.37E-4 1.67E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 2.69E-3 2.69E-3 2.69E-3 5.38E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.76 0.76 0.76 0.76 0.76 0.76 0.15 0.0 0.0 0.0 +dft:dgemm 41 41 41 3.00E-3 3.00E-3 3.00E-3 2.46E-3 2.51E-3 2.53E-3 6.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.75E-3 6.00E-3 6.13E-3 6.15E-3 6.16E-3 6.16E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.93 0.93 0.94 0.94 0.94 0.94 0.94 0.0 0.0 0.0 +dft:total 1 1 1 0.96 0.96 0.97 0.97 0.97 0.97 0.97 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.85D+02 + with a timing overhead of 1.42D-04s - Task times cpu: 13.0s wall: 13.0s - - + Task times cpu: 1.0s wall: 1.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.540000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F T T F 0.000000 1.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -9188,12 +12453,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -9205,7 +12470,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9220,7 +12485,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -9229,18 +12494,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.54000002 Hartree-Fock Exchange - 1.00000000 M06-2X Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -9249,128 +12508,135 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 28.3 + Time prior to 1st pass: 28.3 - Time after variat. SCF: 282.8 - Time prior to 1st pass: 282.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7230.7305545667 -7.23D+03 1.36D-02 9.65D+00 285.3 - d= 0,ls=0.0,diis 2 -7230.7380156014 -7.46D-03 1.08D-03 5.82D-04 287.7 - d= 0,ls=0.0,diis 3 -7230.7380236344 -8.03D-06 1.08D-04 3.24D-06 290.2 - d= 0,ls=0.0,diis 4 -7230.7380239582 -3.24D-07 3.57D-05 3.79D-07 292.6 - d= 0,ls=0.0,diis 5 -7230.7380240006 -4.23D-08 3.96D-06 2.87D-09 295.1 + d= 0,ls=0.0,diis 1 -7230.7305496953 -7.23D+03 1.36D-02 9.65D+00 28.4 + d= 0,ls=0.0,diis 2 -7230.7380107229 -7.46D-03 1.08D-03 5.82D-04 28.6 + d= 0,ls=0.0,diis 3 -7230.7380197945 -9.07D-06 1.08D-04 3.25D-06 28.8 + d= 0,ls=0.0,diis 4 -7230.7380201207 -3.26D-07 3.58D-05 3.82D-07 28.9 + d= 0,ls=0.0,diis 5 -7230.7380201633 -4.27D-08 3.97D-06 2.85D-09 29.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7230.738024000564 - One electron energy = -9930.161001154795 - Coulomb energy = 2877.701904611414 - Exchange-Corr. energy = -178.278927457184 + Total DFT energy = -7230.738020163340 + One electron energy = -9930.160993714579 + Coulomb energy = 2877.701896955581 + Exchange-Corr. energy = -178.278923404342 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000037754 - Total iterative time = 12.3s - + Total iterative time = 0.8s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.489409D+00 - MO Center= 3.9D-17, -2.5D-16, -1.7D-16, r^2= 1.9D-01 + MO Center= 3.8D-17, -2.9D-16, 2.8D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.025592 1 Xe py 11 0.630897 1 Xe py - 13 -0.582149 1 Xe px 10 -0.358112 1 Xe px - 8 -0.185056 1 Xe py - + 15 1.175025 1 Xe pz 12 0.722821 1 Xe pz + 9 -0.212020 1 Xe pz 13 -0.174346 1 Xe px + Vector 18 Occ=2.000000D+00 E=-5.489409D+00 - MO Center= -4.8D-16, 3.2D-16, 5.1D-17, r^2= 1.9D-01 + MO Center= -8.1D-16, -2.9D-16, -5.5D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.031291 1 Xe px 10 0.634403 1 Xe px - 14 0.589788 1 Xe py 11 0.362810 1 Xe py - 7 -0.186085 1 Xe px - + 13 1.128958 1 Xe px 10 0.694483 1 Xe px + 14 -0.326084 1 Xe py 7 -0.203707 1 Xe px + 11 -0.200592 1 Xe py 15 0.177415 1 Xe pz + Vector 19 Occ=2.000000D+00 E=-2.513737D+00 - MO Center= 3.2D-16, 2.0D-16, -4.0D-17, r^2= 2.5D-01 + MO Center= -2.2D-16, 6.6D-16, -9.8D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.451880 1 Xe dxz 32 1.156513 1 Xe dyz - 24 -0.578966 1 Xe dxz 26 -0.461183 1 Xe dyz - 29 -0.198964 1 Xe dxy - + 33 1.014694 1 Xe dzz 31 -0.806892 1 Xe dyy + 27 -0.404630 1 Xe dzz 25 0.321764 1 Xe dyy + 28 -0.207802 1 Xe dxx 30 -0.192455 1 Xe dxz + Vector 20 Occ=2.000000D+00 E=-2.513737D+00 - MO Center= 2.7D-17, 4.0D-19, 3.4D-16, r^2= 2.5D-01 + MO Center= 5.2D-16, 6.9D-16, -4.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.464397 1 Xe dyz 30 -1.135351 1 Xe dxz - 26 -0.583958 1 Xe dyz 24 0.452744 1 Xe dxz - 29 0.227196 1 Xe dxy - + 28 1.051566 1 Xe dxx 31 -0.694545 1 Xe dyy + 22 -0.419333 1 Xe dxx 33 -0.357021 1 Xe dzz + 25 0.276964 1 Xe dyy 30 -0.202370 1 Xe dxz + Vector 21 Occ=2.000000D+00 E=-2.513737D+00 - MO Center= -2.3D-16, -3.4D-17, 1.9D-17, r^2= 2.5D-01 + MO Center= 2.8D-16, -7.4D-17, 1.9D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.841203 1 Xe dxy 23 -0.734217 1 Xe dxy - 30 0.296723 1 Xe dxz - + 29 1.858753 1 Xe dxy 23 -0.741215 1 Xe dxy + Vector 22 Occ=2.000000D+00 E=-2.513737D+00 - MO Center= 1.5D-16, -9.0D-17, 1.7D-16, r^2= 2.5D-01 + MO Center= 3.9D-17, 2.0D-16, -1.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.048589 1 Xe dyy 28 -0.738149 1 Xe dxx - 25 -0.418146 1 Xe dyy 33 -0.310440 1 Xe dzz - 22 0.294352 1 Xe dxx - + 32 1.844618 1 Xe dyz 26 -0.735578 1 Xe dyz + 30 0.262811 1 Xe dxz + Vector 23 Occ=2.000000D+00 E=-2.513737D+00 - MO Center= -9.3D-17, 1.0D-16, 3.5D-16, r^2= 2.5D-01 + MO Center= -3.7D-16, 6.6D-16, 2.8D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.031925 1 Xe dzz 28 -0.785246 1 Xe dxx - 27 -0.411501 1 Xe dzz 22 0.313133 1 Xe dxx - 31 -0.246679 1 Xe dyy - + 30 1.825817 1 Xe dxz 24 -0.728081 1 Xe dxz + 32 -0.252129 1 Xe dyz 31 -0.161330 1 Xe dyy + Vector 24 Occ=2.000000D+00 E=-7.898368D-01 - MO Center= 4.0D-15, 2.8D-15, 1.5D-16, r^2= 1.2D+00 + MO Center= 8.3D-16, -1.3D-15, -6.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.679295 1 Xe s 4 0.592872 1 Xe s 6 -0.451307 1 Xe s 3 -0.285052 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-3.675884D-01 - MO Center= 1.8D-15, 2.9D-15, 3.4D-16, r^2= 1.8D+00 + MO Center= 1.3D-15, 1.7D-15, -2.6D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.932519 1 Xe pz 15 0.557617 1 Xe pz - 12 0.251950 1 Xe pz 21 0.247451 1 Xe pz - + 16 0.641577 1 Xe px 17 0.508504 1 Xe py + 18 0.446790 1 Xe pz 13 0.383643 1 Xe px + 14 0.304069 1 Xe py 15 0.267167 1 Xe pz + 10 0.173343 1 Xe px 19 0.170247 1 Xe px + Vector 26 Occ=2.000000D+00 E=-3.675884D-01 - MO Center= -3.6D-15, -5.8D-16, 6.6D-17, r^2= 1.8D+00 + MO Center= 3.8D-16, -4.7D-16, 2.4D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.925218 1 Xe px 13 0.553251 1 Xe px - 10 0.249977 1 Xe px 19 0.245514 1 Xe px - + 18 0.801402 1 Xe pz 15 0.479213 1 Xe pz + 17 -0.420941 1 Xe py 14 -0.251709 1 Xe py + 16 -0.224460 1 Xe px 12 0.216524 1 Xe pz + 21 0.212658 1 Xe pz + Vector 27 Occ=2.000000D+00 E=-3.675884D-01 - MO Center= 3.9D-15, -2.0D-15, 5.3D-16, r^2= 1.8D+00 + MO Center= -1.9D-15, 1.1D-15, -3.0D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.925097 1 Xe py 14 0.553179 1 Xe py - 11 0.249945 1 Xe py 20 0.245482 1 Xe py - + 17 -0.658825 1 Xe py 16 0.638605 1 Xe px + 14 -0.393957 1 Xe py 13 0.381865 1 Xe px + 11 -0.178003 1 Xe py 20 -0.174824 1 Xe py + 10 0.172540 1 Xe px 19 0.169459 1 Xe px + 18 -0.167189 1 Xe pz + Vector 28 Occ=0.000000D+00 E= 2.318612D-01 - MO Center= 5.7D-13, 1.7D-13, -1.7D-13, r^2= 4.3D+00 + MO Center= 3.2D-14, -9.3D-14, -4.9D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.152738 1 Xe s 5 1.691350 1 Xe s @@ -9378,99 +12644,212 @@ set dft:direct F 39 -1.329572 1 Xe dzz 4 0.809757 1 Xe s 28 0.727407 1 Xe dxx 31 0.727407 1 Xe dyy 33 0.727407 1 Xe dzz 3 -0.390995 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.660889D-01 - MO Center= -2.8D-13, -2.8D-13, 3.3D-13, r^2= 5.0D+00 + MO Center= 1.9D-14, 1.3D-14, 1.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.876927 1 Xe pz 18 0.802572 1 Xe pz - 20 0.732327 1 Xe py 19 0.695061 1 Xe px - 17 -0.670232 1 Xe py 16 -0.636126 1 Xe px - 15 0.324917 1 Xe pz 14 -0.271340 1 Xe py - 13 -0.257532 1 Xe px - + 21 0.937474 1 Xe pz 19 0.893744 1 Xe px + 18 -0.857985 1 Xe pz 16 -0.817963 1 Xe px + 15 -0.347350 1 Xe pz 20 -0.332832 1 Xe py + 13 -0.331148 1 Xe px 17 0.304611 1 Xe py + Vector 30 Occ=0.000000D+00 E= 2.660889D-01 - MO Center= -9.8D-14, 1.6D-13, 6.1D-14, r^2= 5.0D+00 + MO Center= -5.3D-14, 4.0D-14, 6.1D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.099613 1 Xe py 17 1.006376 1 Xe py - 19 0.641149 1 Xe px 16 -0.586786 1 Xe px - 21 -0.410112 1 Xe pz 14 0.407426 1 Xe py - 18 0.375338 1 Xe pz 13 -0.237557 1 Xe px - 11 0.174497 1 Xe py 15 0.151954 1 Xe pz - + 21 -0.923450 1 Xe pz 18 0.845150 1 Xe pz + 19 0.734037 1 Xe px 16 -0.671798 1 Xe px + 20 -0.629954 1 Xe py 17 0.576540 1 Xe py + 15 0.342154 1 Xe pz 13 -0.271974 1 Xe px + 14 0.233409 1 Xe py + Vector 31 Occ=0.000000D+00 E= 2.660889D-01 - MO Center= -2.2D-13, -5.0D-14, -2.1D-13, r^2= 5.0D+00 + MO Center= 3.1D-14, 5.9D-14, -2.0D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.945638 1 Xe px 21 -0.922616 1 Xe pz - 16 0.865457 1 Xe px 18 0.844387 1 Xe pz - 13 0.350375 1 Xe px 15 0.341845 1 Xe pz - 20 -0.207272 1 Xe py 17 0.189698 1 Xe py - 10 0.150063 1 Xe px - + 20 -1.131721 1 Xe py 17 1.035762 1 Xe py + 19 -0.671434 1 Xe px 16 0.614503 1 Xe px + 14 0.419322 1 Xe py 13 0.248778 1 Xe px + 21 0.238318 1 Xe pz 18 -0.218111 1 Xe pz + 11 0.179592 1 Xe py + Vector 32 Occ=0.000000D+00 E= 3.898306D-01 - MO Center= 2.2D-15, -2.5D-16, -8.5D-15, r^2= 1.9D+00 + MO Center= -1.1D-15, -9.7D-15, -1.5D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.802359 1 Xe dxz 30 0.614479 1 Xe dxz - 24 -0.218118 1 Xe dxz 35 0.150329 1 Xe dxy - + 39 -0.793114 1 Xe dzz 37 0.770777 1 Xe dyy + 38 0.652092 1 Xe dyz 36 -0.643284 1 Xe dxz + 33 -0.270397 1 Xe dzz 31 0.262781 1 Xe dyy + 32 0.222318 1 Xe dyz 30 -0.219315 1 Xe dxz + Vector 33 Occ=0.000000D+00 E= 3.898306D-01 - MO Center= 5.7D-16, -3.5D-15, -1.6D-15, r^2= 1.9D+00 + MO Center= -3.0D-14, -1.6D-14, 1.3D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.800528 1 Xe dyz 32 0.613855 1 Xe dyz - 26 -0.217896 1 Xe dyz - + 38 0.904506 1 Xe dyz 35 -0.763443 1 Xe dxy + 34 0.741670 1 Xe dxx 37 -0.526921 1 Xe dyy + 36 0.394531 1 Xe dxz 32 0.308374 1 Xe dyz + 29 -0.260281 1 Xe dxy 28 0.252858 1 Xe dxx + 39 -0.214749 1 Xe dzz 31 -0.179643 1 Xe dyy + Vector 34 Occ=0.000000D+00 E= 3.898306D-01 - MO Center= 1.5D-15, 3.8D-16, 2.3D-15, r^2= 1.9D+00 + MO Center= 2.2D-15, 3.8D-15, 3.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.045263 1 Xe dzz 37 -0.564925 1 Xe dyy - 34 -0.480338 1 Xe dxx 33 0.356362 1 Xe dzz - 31 -0.192600 1 Xe dyy 28 -0.163762 1 Xe dxx - + 38 0.976198 1 Xe dyz 35 -0.755959 1 Xe dxy + 34 -0.733260 1 Xe dxx 39 0.560693 1 Xe dzz + 32 0.332816 1 Xe dyz 29 -0.257730 1 Xe dxy + 28 -0.249991 1 Xe dxx 33 0.191157 1 Xe dzz + 37 0.172567 1 Xe dyy + Vector 35 Occ=0.000000D+00 E= 3.898306D-01 - MO Center= 2.7D-16, -8.3D-16, -8.1D-17, r^2= 1.9D+00 + MO Center= 6.7D-16, 3.6D-16, -5.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.924244 1 Xe dxx 37 -0.871996 1 Xe dyy - 28 0.315103 1 Xe dxx 31 -0.297290 1 Xe dyy - 38 -0.197345 1 Xe dyz 36 -0.170392 1 Xe dxz - + 36 1.506555 1 Xe dxz 35 0.760766 1 Xe dxy + 30 0.513631 1 Xe dxz 38 0.393279 1 Xe dyz + 37 0.308646 1 Xe dyy 29 0.259368 1 Xe dxy + 39 -0.216321 1 Xe dzz 24 -0.182320 1 Xe dxz + Vector 36 Occ=0.000000D+00 E= 3.898306D-01 - MO Center= 8.2D-15, 3.4D-15, 6.1D-16, r^2= 1.9D+00 + MO Center= -8.4D-16, 4.1D-16, 8.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.803239 1 Xe dxy 29 0.614779 1 Xe dxy - 23 -0.218224 1 Xe dxy 36 -0.152055 1 Xe dxz - + 35 1.246276 1 Xe dxy 38 0.976381 1 Xe dyz + 36 -0.670008 1 Xe dxz 29 0.424893 1 Xe dxy + 32 0.332878 1 Xe dyz 37 -0.323498 1 Xe dyy + 39 0.255180 1 Xe dzz 30 -0.228426 1 Xe dxz + 23 -0.150822 1 Xe dxy + Vector 37 Occ=0.000000D+00 E= 1.248445D+00 - MO Center= 1.3D-15, -1.3D-16, -5.5D-17, r^2= 2.7D+00 + MO Center= -1.8D-16, -5.0D-16, 6.0D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.697047 1 Xe s 34 -2.733331 1 Xe dxx + 6 5.697048 1 Xe s 34 -2.733331 1 Xe dxx 37 -2.733331 1 Xe dyy 39 -2.733331 1 Xe dzz 28 1.593867 1 Xe dxx 31 1.593867 1 Xe dyy 33 1.593867 1 Xe dzz 5 -1.500882 1 Xe s 4 1.426585 1 Xe s 2 -0.151217 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.57E-4 2.58E-4 2.60E-4 5.21E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.14 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.83 0.83 0.83 0.84 0.84 0.84 0.17 0.0 0.0 0.0 +dft:xcrho 50 51 55 0.16 0.16 0.17 0.16 0.16 0.17 3.10E-3 0.0 0.0 0.0 +dft:tabcd 50 51 55 0.10 0.10 0.11 0.10 0.11 0.11 2.05E-3 0.0 0.0 0.0 +dft:ebf 50 51 55 4.50E-2 4.75E-2 4.90E-2 4.85E-2 5.00E-2 5.24E-2 9.52E-4 0.0 0.0 0.0 +dft:excf 50 51 55 5.00E-3 6.25E-3 9.00E-3 5.83E-3 6.30E-3 6.73E-3 1.22E-4 0.0 0.0 0.0 +dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 1.54E-3 1.54E-3 1.54E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.96E-5 4.35E-5 4.58E-5 9.16E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 1.00E-3 1.50E-3 2.00E-3 8.44E-4 8.45E-4 8.48E-4 1.70E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.50E-3 3.00E-3 2.69E-3 2.69E-3 2.69E-3 5.39E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.83 0.83 0.83 0.84 0.84 0.84 0.17 0.0 0.0 0.0 +dft:dgemm 41 41 41 2.00E-3 2.50E-3 3.00E-3 2.45E-3 2.51E-3 2.53E-3 6.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.25E-3 6.00E-3 6.05E-3 6.06E-3 6.07E-3 6.07E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.99 1.0 1.0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 +dft:total 1 1 1 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.85D+02 + with a timing overhead of 1.71D-04s - Task times cpu: 14.2s wall: 14.2s - - + Task times cpu: 1.0s wall: 1.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F T T F 0.000000 1.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -9488,12 +12867,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-HF Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -9505,7 +12883,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9520,7 +12898,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -9529,17 +12907,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-HF Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -9548,139 +12921,148 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 29.3 + Time prior to 1st pass: 29.3 - Time after variat. SCF: 297.0 - Time prior to 1st pass: 297.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7052.1098862782 -7.05D+03 3.71D-01 5.06D+02 299.2 - d= 0,ls=0.0,diis 2 -7050.9302902310 1.18D+00 3.79D-01 3.17D+01 301.3 - d= 0,ls=0.0,diis 3 -7051.4246161126 -4.94D-01 2.28D-01 1.10D+01 303.5 - d= 0,ls=0.0,diis 4 -7053.1139529611 -1.69D+00 4.24D-02 1.54D+00 305.7 - d= 0,ls=0.0,diis 5 -7053.2770641773 -1.63D-01 1.27D-02 2.86D-02 307.9 + d= 0,ls=0.0,diis 1 -7052.1098873741 -7.05D+03 3.71D-01 5.06D+02 29.5 + d= 0,ls=0.0,diis 2 -7050.9302535313 1.18D+00 3.79D-01 3.17D+01 29.6 + d= 0,ls=0.0,diis 3 -7051.4246107013 -4.94D-01 2.28D-01 1.10D+01 29.8 + d= 0,ls=0.0,diis 4 -7053.1139505819 -1.69D+00 4.24D-02 1.54D+00 29.9 + d= 0,ls=0.0,diis 5 -7053.2770640807 -1.63D-01 1.27D-02 2.86D-02 30.1 Resetting Diis - d= 0,ls=0.0,diis 6 -7053.2773084633 -2.44D-04 6.32D-03 9.46D-03 310.1 - d= 0,ls=0.0,diis 7 -7053.2784882243 -1.18D-03 1.76D-03 1.62D-04 312.2 - d= 0,ls=0.0,diis 8 -7053.2784156245 7.26D-05 1.04D-03 7.53D-04 314.4 - d= 0,ls=0.0,diis 9 -7053.2785232718 -1.08D-04 1.58D-04 4.89D-06 316.6 - d= 0,ls=0.0,diis 10 -7053.2785244748 -1.20D-06 1.60D-05 4.06D-08 318.7 - d= 0,ls=0.0,diis 11 -7053.2785244815 -6.65D-09 1.07D-06 1.82D-10 320.9 + d= 0,ls=0.0,diis 6 -7053.2773084238 -2.44D-04 6.32D-03 9.46D-03 30.2 + d= 0,ls=0.0,diis 7 -7053.2784882185 -1.18D-03 1.76D-03 1.62D-04 30.4 + d= 0,ls=0.0,diis 8 -7053.2784156063 7.26D-05 1.04D-03 7.53D-04 30.6 + d= 0,ls=0.0,diis 9 -7053.2785232705 -1.08D-04 1.58D-04 4.89D-06 30.7 + d= 0,ls=0.0,diis 10 -7053.2785244736 -1.20D-06 1.60D-05 4.06D-08 30.9 + d= 0,ls=0.0,diis 11 -7053.2785244803 -6.64D-09 1.07D-06 1.82D-10 31.0 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7053.278524481456 - One electron energy = -9873.304123718535 - Coulomb energy = 2819.949188756583 - Exchange-Corr. energy = 0.076410480495 + Total DFT energy = -7053.278524480262 + One electron energy = -9873.304123701946 + Coulomb energy = 2819.949188741100 + Exchange-Corr. energy = 0.076410480585 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000166669 - Total iterative time = 24.0s - + Total iterative time = 1.7s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-3.753578D+00 - MO Center= 6.8D-16, -3.6D-16, -9.7D-17, r^2= 2.1D-01 + MO Center= -3.5D-16, 8.4D-17, -4.9D-16, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.823721 1 Xe py 13 -0.715152 1 Xe px - 11 0.540325 1 Xe py 10 -0.469108 1 Xe px - 15 -0.294531 1 Xe pz 12 -0.193199 1 Xe pz - 8 -0.165357 1 Xe py - + 13 0.972926 1 Xe px 10 0.638197 1 Xe px + 15 -0.471363 1 Xe pz 14 -0.328539 1 Xe py + 12 -0.309193 1 Xe pz 11 -0.215507 1 Xe py + 7 -0.195310 1 Xe px + Vector 18 Occ=2.000000D+00 E=-3.753578D+00 - MO Center= -6.7D-17, 6.8D-16, 4.8D-16, r^2= 2.1D-01 + MO Center= 2.0D-16, -3.5D-16, 6.8D-16, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.874563 1 Xe px 14 0.681966 1 Xe py - 10 0.573675 1 Xe px 11 0.447340 1 Xe py - 15 -0.216263 1 Xe pz 7 -0.175564 1 Xe px - + 15 1.002803 1 Xe pz 12 0.657795 1 Xe pz + 13 0.513961 1 Xe px 10 0.337136 1 Xe px + 9 -0.201307 1 Xe pz + Vector 19 Occ=2.000000D+00 E=-1.333764D+00 - MO Center= -4.0D-16, -2.6D-16, 5.6D-17, r^2= 2.9D-01 + MO Center= 5.7D-16, 1.8D-17, -2.8D-16, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.783163 1 Xe dxy 23 -0.769532 1 Xe dxy - 35 -0.191777 1 Xe dxy 32 -0.173671 1 Xe dyz - + 28 0.997650 1 Xe dxx 33 -0.746978 1 Xe dzz + 22 -0.430540 1 Xe dxx 27 0.322362 1 Xe dzz + 31 -0.250672 1 Xe dyy + Vector 20 Occ=2.000000D+00 E=-1.333764D+00 - MO Center= 2.2D-17, 3.0D-17, 5.1D-16, r^2= 2.9D-01 + MO Center= 2.8D-17, 3.8D-16, 1.2D-16, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.764649 1 Xe dxz 24 -0.761542 1 Xe dxz - 32 -0.323353 1 Xe dyz 36 -0.189785 1 Xe dxz - + 31 1.005588 1 Xe dyy 33 -0.719099 1 Xe dzz + 25 -0.433966 1 Xe dyy 27 0.310330 1 Xe dzz + 28 -0.286489 1 Xe dxx + Vector 21 Occ=2.000000D+00 E=-1.333764D+00 - MO Center= 7.1D-17, 2.6D-16, 3.3D-16, r^2= 2.9D-01 + MO Center= 6.0D-17, -3.3D-16, -8.4D-17, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.760131 1 Xe dyz 26 -0.759593 1 Xe dyz - 30 0.309279 1 Xe dxz 29 0.196640 1 Xe dxy - 38 -0.189299 1 Xe dyz - + 29 1.745865 1 Xe dxy 23 -0.753436 1 Xe dxy + 30 0.419248 1 Xe dxz 35 -0.187765 1 Xe dxy + 24 -0.180929 1 Xe dxz + Vector 22 Occ=2.000000D+00 E=-1.333764D+00 - MO Center= -1.8D-16, -3.1D-18, 2.1D-16, r^2= 2.9D-01 + MO Center= 1.0D-17, 6.9D-17, 1.2D-16, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.007126 1 Xe dzz 31 -0.720897 1 Xe dyy - 27 -0.434630 1 Xe dzz 25 0.311106 1 Xe dyy - 28 -0.286229 1 Xe dxx - + 32 1.681507 1 Xe dyz 26 -0.725662 1 Xe dyz + 30 0.623104 1 Xe dxz 24 -0.268903 1 Xe dxz + 38 -0.180844 1 Xe dyz + Vector 23 Occ=2.000000D+00 E=-1.333764D+00 - MO Center= 3.4D-17, -7.3D-17, 9.4D-17, r^2= 2.9D-01 + MO Center= -1.5D-16, -1.5D-18, 2.8D-16, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.997395 1 Xe dxx 31 -0.746661 1 Xe dyy - 22 -0.430430 1 Xe dxx 25 0.322225 1 Xe dyy - 33 -0.250734 1 Xe dzz - + 30 1.632946 1 Xe dxz 24 -0.704705 1 Xe dxz + 32 -0.631173 1 Xe dyz 29 -0.409784 1 Xe dxy + 26 0.272385 1 Xe dyz 23 0.176844 1 Xe dxy + 36 -0.175621 1 Xe dxz + Vector 24 Occ=2.000000D+00 E=-3.199692D-01 - MO Center= -3.3D-17, 5.7D-16, -1.1D-15, r^2= 1.3D+00 + MO Center= 4.4D-15, 1.0D-15, -5.9D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.686267 1 Xe s 6 -0.678809 1 Xe s 3 -0.338728 1 Xe s 28 -0.232301 1 Xe dxx 31 -0.232301 1 Xe dyy 33 -0.232301 1 Xe dzz 4 0.219877 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-2.746243D-02 - MO Center= -4.9D-16, 1.6D-15, 2.3D-16, r^2= 2.5D+00 + MO Center= 1.1D-14, -2.1D-14, -1.6D-14, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.634954 1 Xe py 20 0.499558 1 Xe py - 14 0.481116 1 Xe py 11 0.238533 1 Xe py - 18 0.174506 1 Xe pz - + 16 0.609202 1 Xe px 19 0.479297 1 Xe px + 13 0.461603 1 Xe px 18 0.247719 1 Xe pz + 10 0.228859 1 Xe px 21 0.194896 1 Xe pz + 15 0.187701 1 Xe pz + Vector 26 Occ=2.000000D+00 E=-2.746243D-02 - MO Center= 1.2D-15, -1.3D-15, -1.1D-15, r^2= 2.5D+00 + MO Center= -1.5D-14, -3.9D-15, -6.3D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.653228 1 Xe px 19 0.513935 1 Xe px - 13 0.494962 1 Xe px 10 0.245398 1 Xe px - + 17 0.652444 1 Xe py 20 0.513318 1 Xe py + 14 0.494368 1 Xe py 11 0.245103 1 Xe py + Vector 27 Occ=2.000000D+00 E=-2.746243D-02 - MO Center= 1.6D-14, 2.1D-14, -1.8D-14, r^2= 2.5D+00 + MO Center= 3.6D-15, 3.3D-15, 3.3D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.630247 1 Xe pz 21 0.495855 1 Xe pz - 15 0.477549 1 Xe pz 12 0.236765 1 Xe pz - 17 -0.171995 1 Xe py - + 18 0.603589 1 Xe pz 21 0.474881 1 Xe pz + 15 0.457350 1 Xe pz 16 -0.250153 1 Xe px + 12 0.226750 1 Xe pz 19 -0.196811 1 Xe px + 13 -0.189546 1 Xe px + Vector 28 Occ=0.000000D+00 E= 3.055679D-01 - MO Center= -6.4D-13, 6.1D-13, -2.1D-13, r^2= 4.2D+00 + MO Center= 3.1D-13, -4.3D-13, -1.1D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.111107 1 Xe s 5 1.859337 1 Xe s @@ -9688,84 +13070,87 @@ set dft:direct F 39 -1.310345 1 Xe dzz 28 0.538661 1 Xe dxx 31 0.538661 1 Xe dyy 33 0.538661 1 Xe dzz 4 0.511218 1 Xe s 3 -0.447682 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 3.479294D-01 - MO Center= -1.0D-13, -4.6D-13, 4.6D-14, r^2= 4.3D+00 + MO Center= -2.1D-14, -1.3D-14, -4.4D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.346008 1 Xe py 20 -1.219875 1 Xe py - 14 0.641285 1 Xe py 11 0.300838 1 Xe py - 16 0.302080 1 Xe px 19 -0.273773 1 Xe px - + 16 1.173927 1 Xe px 19 -1.063919 1 Xe px + 17 0.717758 1 Xe py 20 -0.650498 1 Xe py + 13 0.559300 1 Xe px 14 0.341965 1 Xe py + 10 0.262377 1 Xe px 18 0.172229 1 Xe pz + 11 0.160422 1 Xe py 21 -0.156090 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 3.479294D-01 - MO Center= 2.5D-14, -1.3D-14, -8.1D-14, r^2= 4.3D+00 + MO Center= -2.1D-13, 2.6D-13, 3.1D-13, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.311555 1 Xe pz 21 -1.188651 1 Xe pz - 15 0.624871 1 Xe pz 16 -0.389962 1 Xe px - 19 0.353419 1 Xe px 12 0.293138 1 Xe pz - 17 0.225159 1 Xe py 20 -0.204060 1 Xe py - 13 -0.185792 1 Xe px - + 18 0.958539 1 Xe pz 21 -0.868716 1 Xe pz + 17 0.786196 1 Xe py 20 -0.712522 1 Xe py + 16 -0.621322 1 Xe px 19 0.563099 1 Xe px + 15 0.456682 1 Xe pz 14 0.374571 1 Xe py + 13 -0.296020 1 Xe px 12 0.214237 1 Xe pz + Vector 31 Occ=0.000000D+00 E= 3.479294D-01 - MO Center= 7.2D-13, -1.4D-13, 2.4D-13, r^2= 4.3D+00 + MO Center= -8.2D-14, 1.8D-13, -2.0D-13, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.296002 1 Xe px 19 -1.174555 1 Xe px - 13 0.617461 1 Xe px 18 0.427567 1 Xe pz - 21 -0.387500 1 Xe pz 10 0.289662 1 Xe px - 17 -0.245986 1 Xe py 20 0.222935 1 Xe py - 15 0.203708 1 Xe pz - + 18 0.987159 1 Xe pz 21 -0.894653 1 Xe pz + 17 -0.888630 1 Xe py 20 0.805357 1 Xe py + 15 0.470317 1 Xe pz 14 -0.423374 1 Xe py + 16 0.398494 1 Xe px 19 -0.361152 1 Xe px + 12 0.220634 1 Xe pz 11 -0.198612 1 Xe py + Vector 32 Occ=0.000000D+00 E= 4.983847D-01 - MO Center= -2.7D-16, -8.9D-15, 6.6D-16, r^2= 1.8D+00 + MO Center= -7.8D-15, 2.0D-14, 1.6D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.409075 1 Xe dyz 32 0.617215 1 Xe dyz - 37 -0.603622 1 Xe dyy 34 0.473380 1 Xe dxx - 31 -0.264404 1 Xe dyy 26 -0.240859 1 Xe dyz - 36 -0.211756 1 Xe dxz 28 0.207354 1 Xe dxx - 35 -0.160852 1 Xe dxy - + 38 1.191070 1 Xe dyz 35 0.870923 1 Xe dxy + 36 -0.553078 1 Xe dxz 32 0.521722 1 Xe dyz + 34 -0.483269 1 Xe dxx 37 0.385973 1 Xe dyy + 29 0.381489 1 Xe dxy 30 -0.242264 1 Xe dxz + 28 -0.211686 1 Xe dxx 26 -0.203594 1 Xe dyz + Vector 33 Occ=0.000000D+00 E= 4.983847D-01 - MO Center= 1.1D-15, -3.7D-15, -5.9D-15, r^2= 1.8D+00 + MO Center= 1.8D-14, 5.2D-15, 1.4D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.904411 1 Xe dxx 38 -0.814613 1 Xe dyz - 39 -0.524790 1 Xe dzz 28 0.396158 1 Xe dxx - 37 -0.379621 1 Xe dyy 32 -0.356824 1 Xe dyz - 36 0.295645 1 Xe dxz 33 -0.229873 1 Xe dzz - 35 -0.202668 1 Xe dxy 31 -0.166285 1 Xe dyy - + 36 1.222031 1 Xe dxz 35 1.000595 1 Xe dxy + 30 0.535284 1 Xe dxz 29 0.438289 1 Xe dxy + 34 0.430184 1 Xe dxx 38 0.412205 1 Xe dyz + 37 -0.323940 1 Xe dyy 24 -0.208887 1 Xe dxz + 28 0.188433 1 Xe dxx 32 0.180558 1 Xe dyz + Vector 34 Occ=0.000000D+00 E= 4.983847D-01 - MO Center= 1.0D-15, 5.3D-16, -4.6D-16, r^2= 1.8D+00 + MO Center= -1.1D-14, 1.6D-15, 7.7D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.747856 1 Xe dxy 29 0.765611 1 Xe dxy - 23 -0.298768 1 Xe dxy 36 0.284014 1 Xe dxz - 38 0.187632 1 Xe dyz 39 -0.162450 1 Xe dzz - + 36 0.992340 1 Xe dxz 34 -0.807785 1 Xe dxx + 38 -0.566444 1 Xe dyz 30 0.434673 1 Xe dxz + 39 0.406741 1 Xe dzz 37 0.401045 1 Xe dyy + 28 -0.353833 1 Xe dxx 32 -0.248119 1 Xe dyz + 33 0.178164 1 Xe dzz 31 0.175669 1 Xe dyy + Vector 35 Occ=0.000000D+00 E= 4.983847D-01 - MO Center= -7.5D-15, -2.1D-16, -2.4D-15, r^2= 1.8D+00 + MO Center= 1.8D-16, -2.0D-15, -3.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.614170 1 Xe dxz 30 0.707052 1 Xe dxz - 39 0.453546 1 Xe dzz 37 -0.302554 1 Xe dyy - 24 -0.275917 1 Xe dxz 33 0.198666 1 Xe dzz - 34 -0.150992 1 Xe dxx - + 39 0.949998 1 Xe dzz 37 -0.819720 1 Xe dyy + 33 0.416126 1 Xe dzz 31 -0.359061 1 Xe dyy + 36 -0.219098 1 Xe dxz 38 0.188356 1 Xe dyz + 27 -0.162387 1 Xe dzz + Vector 36 Occ=0.000000D+00 E= 4.983847D-01 - MO Center= -1.2D-14, -7.0D-15, 2.9D-14, r^2= 1.8D+00 + MO Center= 3.2D-15, -3.3D-15, 5.6D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.763212 1 Xe dyz 39 -0.751364 1 Xe dzz - 37 0.699100 1 Xe dyy 36 0.669757 1 Xe dxz - 35 -0.352027 1 Xe dxy 32 0.334308 1 Xe dyz - 33 -0.329119 1 Xe dzz 31 0.306226 1 Xe dyy - 30 0.293373 1 Xe dxz 29 -0.154198 1 Xe dxy - + 35 1.225869 1 Xe dxy 38 -1.149840 1 Xe dyz + 36 -0.659570 1 Xe dxz 29 0.536966 1 Xe dxy + 32 -0.503663 1 Xe dyz 30 -0.288910 1 Xe dxz + 23 -0.209543 1 Xe dxy 26 0.196547 1 Xe dyz + Vector 37 Occ=0.000000D+00 E= 1.253271D+00 - MO Center= 4.3D-15, -4.4D-15, 1.4D-15, r^2= 2.7D+00 + MO Center= -2.9D-15, 2.5D-15, 1.2D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.840021 1 Xe s 34 -2.844385 1 Xe dxx @@ -9773,22 +13158,125 @@ set dft:direct F 4 2.199907 1 Xe s 28 2.048066 1 Xe dxx 31 2.048066 1 Xe dyy 33 2.048066 1 Xe dzz 5 -1.881341 1 Xe s 3 0.174342 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 11 11 11 1.00E-3 1.00E-3 1.00E-3 5.80E-4 5.83E-4 5.86E-4 5.33E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 11 11 11 1.7 1.7 1.7 1.7 1.7 1.7 0.15 0.0 0.0 0.0 +dft:xcrho 88 112 132 0.34 0.35 0.37 0.34 0.36 0.37 2.83E-3 0.0 0.0 0.0 +dft:tabcd 88 112 130 0.22 0.23 0.25 0.22 0.23 0.25 1.89E-3 0.0 0.0 0.0 +dft:ebf 88 112 132 0.11 0.11 0.12 0.11 0.11 0.12 9.01E-4 0.0 0.0 0.0 +dft:excf 88 112 130 1.90E-2 2.22E-2 2.60E-2 2.24E-2 2.41E-2 2.57E-2 1.98E-4 0.0 0.0 0.0 +dft:diag 12 12 12 1.00E-3 2.50E-3 3.00E-3 3.08E-3 3.08E-3 3.08E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 11 11 11 0.0 0.0 0.0 8.82E-5 9.35E-5 9.97E-5 9.06E-6 0.0 0.0 0.0 +dft:bld12 11 11 11 0.0 0.0 0.0 1.83E-3 1.83E-3 1.83E-3 1.67E-4 0.0 0.0 0.0 +dft:diis 11 11 11 2.00E-3 2.00E-3 2.00E-3 5.88E-3 5.88E-3 5.89E-3 5.35E-4 0.0 0.0 0.0 +dft:fockb 11 11 11 1.7 1.7 1.7 1.7 1.7 1.7 0.15 0.0 0.0 0.0 +dft:dgemm 89 89 89 3.00E-3 3.00E-3 3.00E-3 5.34E-3 5.43E-3 5.47E-3 6.14E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.25E-3 6.00E-3 6.16E-3 6.17E-3 6.18E-3 6.18E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.8 1.9 1.9 1.9 1.9 1.9 1.9 0.0 0.0 0.0 +dft:total 1 1 1 1.9 1.9 1.9 1.9 1.9 1.9 1.9 0.0 0.0 0.0 + + The average no. of pstat calls per process was 6.19D+02 + with a timing overhead of 2.48D-04s - Task times cpu: 25.8s wall: 25.8s - - + Task times cpu: 1.9s wall: 1.9s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.522300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F T T F 0.000000 1.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -9806,12 +13294,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -9823,7 +13311,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9838,7 +13326,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -9847,18 +13335,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.52230000 Hartree-Fock Exchange - 1.00000000 M08-HX Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -9867,131 +13349,134 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 31.2 + Time prior to 1st pass: 31.2 - Time after variat. SCF: 322.8 - Time prior to 1st pass: 322.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7232.6185148997 -7.23D+03 1.91D-02 1.48D+01 325.4 - d= 0,ls=0.0,diis 2 -7232.6340134176 -1.55D-02 2.57D-03 1.79D-03 327.9 - d= 0,ls=0.0,diis 3 -7232.6340589667 -4.55D-05 4.63D-04 6.35D-05 330.3 - d= 0,ls=0.0,diis 4 -7232.6340659246 -6.96D-06 1.34D-04 6.05D-06 332.8 - d= 0,ls=0.0,diis 5 -7232.6340666630 -7.38D-07 6.87D-06 3.70D-09 335.3 + d= 0,ls=0.0,diis 1 -7232.6185151649 -7.23D+03 1.91D-02 1.48D+01 31.4 + d= 0,ls=0.0,diis 2 -7232.6340137113 -1.55D-02 2.57D-03 1.79D-03 31.6 + d= 0,ls=0.0,diis 3 -7232.6340589693 -4.53D-05 4.63D-04 6.35D-05 31.7 + d= 0,ls=0.0,diis 4 -7232.6340659242 -6.95D-06 1.34D-04 6.05D-06 31.9 + d= 0,ls=0.0,diis 5 -7232.6340666623 -7.38D-07 6.87D-06 3.71D-09 32.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7232.634066663023 - One electron energy = -9929.430579227481 - Coulomb energy = 2876.938277525622 - Exchange-Corr. energy = -180.141764961164 + Total DFT energy = -7232.634066662333 + One electron energy = -9929.430581752318 + Coulomb energy = 2876.938280120886 + Exchange-Corr. energy = -180.141765030902 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000040838 - Total iterative time = 12.5s - + Total iterative time = 0.8s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.469729D+00 - MO Center= -1.4D-16, 2.3D-16, -4.5D-16, r^2= 1.9D-01 + MO Center= 9.6D-18, 5.9D-16, 5.5D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.952651 1 Xe px 15 0.638920 1 Xe pz - 10 0.587455 1 Xe px 12 0.393992 1 Xe pz - 14 0.299744 1 Xe py 11 0.184838 1 Xe py - 7 -0.172507 1 Xe px - + 13 0.826788 1 Xe px 14 -0.827720 1 Xe py + 10 0.509841 1 Xe px 11 -0.510416 1 Xe py + 15 -0.192124 1 Xe pz + Vector 18 Occ=2.000000D+00 E=-5.469729D+00 - MO Center= 1.6D-16, 1.4D-16, -2.0D-16, r^2= 1.9D-01 + MO Center= 5.8D-16, 3.9D-16, 4.3D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.996903 1 Xe pz 13 -0.629675 1 Xe px - 12 0.614743 1 Xe pz 10 -0.388291 1 Xe px - 9 -0.180520 1 Xe pz - + 15 1.169751 1 Xe pz 12 0.721330 1 Xe pz + 9 -0.211819 1 Xe pz + Vector 19 Occ=2.000000D+00 E=-2.518573D+00 - MO Center= 1.9D-16, 3.9D-18, -5.4D-17, r^2= 2.5D-01 + MO Center= -5.6D-16, -1.1D-15, -6.3D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.063744 1 Xe dxx 33 -0.677473 1 Xe dzz - 22 -0.424508 1 Xe dxx 31 -0.386271 1 Xe dyy - 27 0.270359 1 Xe dzz 25 0.154149 1 Xe dyy - + 29 1.622185 1 Xe dxy 23 -0.647365 1 Xe dxy + 33 -0.531531 1 Xe dzz 31 0.276068 1 Xe dyy + 28 0.255463 1 Xe dxx 27 0.212118 1 Xe dzz + Vector 20 Occ=2.000000D+00 E=-2.518573D+00 - MO Center= -7.1D-18, 9.6D-17, -1.6D-16, r^2= 2.5D-01 + MO Center= -8.6D-16, -1.0D-15, -1.7D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.841039 1 Xe dyz 26 -0.734703 1 Xe dyz - 30 0.189693 1 Xe dxz 29 0.186033 1 Xe dxy - + 28 0.934514 1 Xe dxx 31 -0.930587 1 Xe dyy + 22 -0.372937 1 Xe dxx 25 0.371369 1 Xe dyy + Vector 21 Occ=2.000000D+00 E=-2.518573D+00 - MO Center= 6.0D-18, 5.1D-18, 9.3D-17, r^2= 2.5D-01 + MO Center= -7.4D-16, -7.3D-16, 1.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.971582 1 Xe dyy 33 -0.808090 1 Xe dzz - 29 0.473616 1 Xe dxy 25 -0.387729 1 Xe dyy - 27 0.322484 1 Xe dzz 23 -0.189006 1 Xe dxy - 28 -0.163493 1 Xe dxx - + 30 1.323810 1 Xe dxz 32 1.313961 1 Xe dyz + 24 -0.528293 1 Xe dxz 26 -0.524362 1 Xe dyz + Vector 22 Occ=2.000000D+00 E=-2.518573D+00 - MO Center= -1.8D-16, 3.2D-16, 6.6D-17, r^2= 2.5D-01 + MO Center= -1.1D-16, 1.1D-16, -2.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.793897 1 Xe dxy 23 -0.715890 1 Xe dxy - 31 -0.247476 1 Xe dyy 32 -0.219218 1 Xe dyz - 33 0.208760 1 Xe dzz - + 33 0.936146 1 Xe dzz 29 0.919957 1 Xe dxy + 28 -0.470096 1 Xe dxx 31 -0.466049 1 Xe dyy + 27 -0.373588 1 Xe dzz 23 -0.367127 1 Xe dxy + 22 0.187601 1 Xe dxx 25 0.185986 1 Xe dyy + Vector 23 Occ=2.000000D+00 E=-2.518573D+00 - MO Center= 2.5D-16, -3.8D-17, 5.0D-16, r^2= 2.5D-01 + MO Center= 2.0D-17, -2.1D-17, 2.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.855395 1 Xe dxz 24 -0.740432 1 Xe dxz - 32 -0.185606 1 Xe dyz - + 32 -1.323230 1 Xe dyz 30 1.313195 1 Xe dxz + 26 0.528061 1 Xe dyz 24 -0.524056 1 Xe dxz + Vector 24 Occ=2.000000D+00 E=-7.996168D-01 - MO Center= -2.1D-15, 2.3D-15, -5.7D-16, r^2= 1.2D+00 + MO Center= 2.8D-14, 1.7D-14, -7.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.681790 1 Xe s 5 0.659137 1 Xe s 6 -0.523689 1 Xe s 3 -0.293163 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.696680D-01 - MO Center= -6.8D-15, 3.4D-14, 1.6D-14, r^2= 1.8D+00 + + Vector 25 Occ=2.000000D+00 E=-3.696679D-01 + MO Center= 8.9D-14, 8.4D-14, -1.4D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.892103 1 Xe px 13 0.538680 1 Xe px - 19 0.248634 1 Xe px 10 0.244416 1 Xe px - 17 -0.230425 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-3.696680D-01 - MO Center= 3.5D-15, 6.9D-16, -1.6D-15, r^2= 1.8D+00 + 16 0.652311 1 Xe px 17 0.653767 1 Xe py + 13 0.393885 1 Xe px 14 0.394765 1 Xe py + 19 0.181803 1 Xe px 20 0.182208 1 Xe py + 10 0.178718 1 Xe px 11 0.179117 1 Xe py + + Vector 26 Occ=2.000000D+00 E=-3.696679D-01 + MO Center= -3.7D-16, 6.0D-15, -5.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.891635 1 Xe py 14 0.538397 1 Xe py - 20 0.248504 1 Xe py 11 0.244287 1 Xe py - 16 0.234210 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-3.696680D-01 - MO Center= -1.7D-15, -6.4D-17, -5.9D-16, r^2= 1.8D+00 + 16 0.651112 1 Xe px 17 -0.649576 1 Xe py + 13 0.393162 1 Xe px 14 -0.392234 1 Xe py + 19 0.181469 1 Xe px 20 -0.181041 1 Xe py + 10 0.178390 1 Xe px 11 -0.177969 1 Xe py + + Vector 27 Occ=2.000000D+00 E=-3.696679D-01 + MO Center= 3.9D-15, 1.1D-15, 2.3D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.919723 1 Xe pz 15 0.555357 1 Xe pz - 21 0.256332 1 Xe pz 12 0.251983 1 Xe pz - + 18 0.919726 1 Xe pz 15 0.555359 1 Xe pz + 21 0.256333 1 Xe pz 12 0.251984 1 Xe pz + Vector 28 Occ=0.000000D+00 E= 2.187761D-01 - MO Center= 2.3D-13, 2.1D-14, 2.4D-14, r^2= 4.2D+00 + MO Center= 1.6D-11, 1.7D-11, -3.5D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.013443 1 Xe s 5 1.706970 1 Xe s @@ -9999,82 +13484,75 @@ set dft:direct F 39 -1.265801 1 Xe dzz 4 0.833708 1 Xe s 28 0.717571 1 Xe dxx 31 0.717571 1 Xe dyy 33 0.717571 1 Xe dzz 3 -0.396921 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.608422D-01 - MO Center= -6.2D-14, 7.2D-14, 1.4D-14, r^2= 5.0D+00 + MO Center= -1.6D-11, -1.6D-11, -1.9D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.230750 1 Xe py 17 1.134317 1 Xe py - 19 0.517827 1 Xe px 16 -0.477254 1 Xe px - 14 0.462780 1 Xe py 11 0.199017 1 Xe py - 13 -0.194711 1 Xe px - + 19 -0.944318 1 Xe px 20 -0.944285 1 Xe py + 16 0.870328 1 Xe px 17 0.870298 1 Xe py + 13 0.355077 1 Xe px 14 0.355065 1 Xe py + 10 0.152700 1 Xe px 11 0.152694 1 Xe py + Vector 30 Occ=0.000000D+00 E= 2.608422D-01 - MO Center= -2.4D-14, -1.6D-14, -8.9D-14, r^2= 5.0D+00 + MO Center= 6.9D-14, -5.9D-14, -7.6D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.260756 1 Xe pz 18 1.161973 1 Xe pz - 15 0.474063 1 Xe pz 19 -0.397047 1 Xe px - 16 0.365937 1 Xe px 12 0.203869 1 Xe pz - 20 -0.190414 1 Xe py 17 0.175495 1 Xe py - + 19 -0.944285 1 Xe px 20 0.944318 1 Xe py + 16 0.870298 1 Xe px 17 -0.870328 1 Xe py + 13 0.355065 1 Xe px 14 -0.355077 1 Xe py + 10 0.152694 1 Xe px 11 -0.152700 1 Xe py + Vector 31 Occ=0.000000D+00 E= 2.608422D-01 - MO Center= -1.7D-13, -6.3D-14, 7.0D-14, r^2= 5.0D+00 + MO Center= -2.9D-15, -1.8D-15, 3.6D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.165169 1 Xe px 16 1.073875 1 Xe px - 20 -0.482086 1 Xe py 17 0.444314 1 Xe py - 13 0.438121 1 Xe px 21 0.439754 1 Xe pz - 18 -0.405298 1 Xe pz 10 0.188412 1 Xe px - 14 0.181272 1 Xe py 15 -0.165354 1 Xe pz - + 21 -1.335444 1 Xe pz 18 1.230808 1 Xe pz + 15 0.502146 1 Xe pz 12 0.215946 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 4.017978D-01 - MO Center= 2.1D-14, 7.7D-15, -1.7D-14, r^2= 1.9D+00 + MO Center= 7.0D-17, -3.9D-15, -4.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.196854 1 Xe dxz 37 0.717812 1 Xe dyy - 34 -0.593586 1 Xe dxx 30 0.410958 1 Xe dxz - 35 0.324919 1 Xe dxy 31 0.246472 1 Xe dyy - 28 -0.203817 1 Xe dxx - + 35 1.583536 1 Xe dxy 29 0.543731 1 Xe dxy + 39 -0.515162 1 Xe dzz 34 0.266381 1 Xe dxx + 37 0.248781 1 Xe dyy 23 -0.193291 1 Xe dxy + 33 -0.176889 1 Xe dzz + Vector 33 Occ=0.000000D+00 E= 4.017978D-01 - MO Center= -1.3D-14, -4.7D-14, -3.4D-14, r^2= 1.9D+00 + MO Center= -1.1D-14, -4.5D-15, 7.4D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.049985 1 Xe dxy 36 0.819615 1 Xe dxz - 38 -0.733301 1 Xe dyz 37 -0.532183 1 Xe dyy - 34 0.454819 1 Xe dxx 29 0.360529 1 Xe dxy - 30 0.281427 1 Xe dxz 32 -0.251790 1 Xe dyz - 31 -0.182733 1 Xe dyy 28 0.156169 1 Xe dxx - + 34 0.906602 1 Xe dxx 37 -0.910853 1 Xe dyy + 28 0.311296 1 Xe dxx 31 -0.312755 1 Xe dyy + Vector 34 Occ=0.000000D+00 E= 4.017978D-01 - MO Center= 1.6D-14, 1.1D-16, 2.1D-15, r^2= 1.9D+00 + MO Center= -6.6D-17, -6.9D-17, 4.8D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.125598 1 Xe dyz 36 1.002434 1 Xe dxz - 35 -0.688006 1 Xe dxy 37 -0.425724 1 Xe dyy - 32 0.386491 1 Xe dyz 30 0.344201 1 Xe dxz - 34 0.274456 1 Xe dxx 29 -0.236237 1 Xe dxy - 39 0.151268 1 Xe dzz - + 36 1.283055 1 Xe dxz 38 1.287325 1 Xe dyz + 30 0.440557 1 Xe dxz 32 0.442023 1 Xe dyz + 24 -0.156613 1 Xe dxz 26 -0.157134 1 Xe dyz + Vector 35 Occ=0.000000D+00 E= 4.017978D-01 - MO Center= 9.1D-15, -1.1D-14, 1.4D-14, r^2= 1.9D+00 + MO Center= -1.8D-15, 1.8D-15, -1.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.265183 1 Xe dxy 38 1.224201 1 Xe dyz - 29 0.434420 1 Xe dxy 36 -0.431396 1 Xe dxz - 32 0.420348 1 Xe dyz 23 -0.154432 1 Xe dxy - + 39 0.913146 1 Xe dzz 35 0.891147 1 Xe dxy + 34 -0.455814 1 Xe dxx 37 -0.457332 1 Xe dyy + 33 0.313543 1 Xe dzz 29 0.305989 1 Xe dxy + 28 -0.156511 1 Xe dxx 31 -0.157032 1 Xe dyy + Vector 36 Occ=0.000000D+00 E= 4.017978D-01 - MO Center= -2.0D-17, -1.2D-15, 1.1D-15, r^2= 1.9D+00 + MO Center= -9.6D-16, 9.5D-16, 7.1D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.025729 1 Xe dzz 34 -0.683239 1 Xe dxx - 33 0.352200 1 Xe dzz 37 -0.342490 1 Xe dyy - 28 -0.234601 1 Xe dxx - + 36 1.285803 1 Xe dxz 38 -1.281548 1 Xe dyz + 30 0.441500 1 Xe dxz 32 -0.440039 1 Xe dyz + 24 -0.156949 1 Xe dxz 26 0.156429 1 Xe dyz + Vector 37 Occ=0.000000D+00 E= 1.256465D+00 - MO Center= -1.5D-15, 2.3D-16, -1.9D-16, r^2= 2.8D+00 + MO Center= -3.3D-13, -3.3D-13, 2.6D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.796883 1 Xe s 34 -2.749838 1 Xe dxx @@ -10082,22 +13560,125 @@ set dft:direct F 28 1.550748 1 Xe dxx 31 1.550748 1 Xe dyy 33 1.550748 1 Xe dzz 5 -1.398850 1 Xe s 4 1.341726 1 Xe s 2 -0.152675 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.62E-4 2.65E-4 2.67E-4 5.34E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.84 0.84 0.84 0.84 0.84 0.84 0.17 0.0 0.0 0.0 +dft:xcrho 40 51 60 0.15 0.16 0.17 0.16 0.16 0.17 2.83E-3 0.0 0.0 0.0 +dft:tabcd 40 50 58 0.10 0.11 0.11 0.10 0.11 0.11 1.93E-3 0.0 0.0 0.0 +dft:ebf 40 51 60 4.80E-2 5.02E-2 5.30E-2 4.85E-2 5.02E-2 5.38E-2 8.97E-4 0.0 0.0 0.0 +dft:excf 40 50 58 8.00E-3 1.02E-2 1.20E-2 9.15E-3 9.86E-3 1.05E-2 1.82E-4 0.0 0.0 0.0 +dft:diag 6 6 6 3.00E-3 3.50E-3 4.00E-3 1.57E-3 1.57E-3 1.57E-3 2.62E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.03E-5 4.32E-5 4.60E-5 9.20E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 8.32E-4 8.33E-4 8.34E-4 1.67E-4 0.0 0.0 0.0 +dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.67E-3 2.67E-3 2.67E-3 5.34E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.84 0.84 0.84 0.84 0.84 0.84 0.17 0.0 0.0 0.0 +dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 2.46E-3 2.51E-3 2.52E-3 6.15E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.75E-3 6.00E-3 5.85E-3 5.87E-3 5.88E-3 5.88E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.00 1.0 1.0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 +dft:total 1 1 1 1.0 1.0 1.0 1.1 1.1 1.1 1.1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.83D+02 + with a timing overhead of 1.41D-04s - Task times cpu: 14.3s wall: 14.4s - - + Task times cpu: 1.1s wall: 1.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.567900 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F T T F 0.000000 1.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -10115,12 +13696,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.568 + M08-SO gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -10132,7 +13713,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10147,7 +13728,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10156,18 +13737,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.56790000 Hartree-Fock Exchange - 1.00000000 M08-SO Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -10176,132 +13751,137 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 32.3 + Time prior to 1st pass: 32.3 - Time after variat. SCF: 337.1 - Time prior to 1st pass: 337.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7231.9745305433 -7.23D+03 2.42D-02 9.46D+00 339.6 - d= 0,ls=0.0,diis 2 -7231.9943949263 -1.99D-02 2.67D-03 2.10D-03 342.1 - d= 0,ls=0.0,diis 3 -7231.9944864036 -9.15D-05 3.09D-04 1.67D-05 344.6 - d= 0,ls=0.0,diis 4 -7231.9944886628 -2.26D-06 1.09D-04 3.71D-06 347.0 - d= 0,ls=0.0,diis 5 -7231.9944891377 -4.75D-07 1.52D-05 3.65D-08 349.5 - d= 0,ls=0.0,diis 6 -7231.9944891447 -7.03D-09 1.09D-06 1.74D-10 352.0 + d= 0,ls=0.0,diis 1 -7231.9745301367 -7.23D+03 2.42D-02 9.46D+00 32.4 + d= 0,ls=0.0,diis 2 -7231.9943944310 -1.99D-02 2.67D-03 2.10D-03 32.6 + d= 0,ls=0.0,diis 3 -7231.9944863994 -9.20D-05 3.10D-04 1.67D-05 32.8 + d= 0,ls=0.0,diis 4 -7231.9944886614 -2.26D-06 1.09D-04 3.71D-06 32.9 + d= 0,ls=0.0,diis 5 -7231.9944891370 -4.76D-07 1.52D-05 3.64D-08 33.1 + d= 0,ls=0.0,diis 6 -7231.9944891440 -7.01D-09 1.08D-06 1.73D-10 33.3 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7231.994489144744 - One electron energy = -9929.667668196746 - Coulomb energy = 2877.190899895008 - Exchange-Corr. energy = -179.517720843006 + Total DFT energy = -7231.994489144016 + One electron energy = -9929.667668868486 + Coulomb energy = 2877.190900586501 + Exchange-Corr. energy = -179.517720862032 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000043711 - Total iterative time = 14.9s - + Total iterative time = 1.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.427481D+00 - MO Center= -4.5D-16, -5.8D-18, -3.2D-16, r^2= 1.9D-01 + MO Center= -5.3D-16, -4.5D-16, 3.9D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.093376 1 Xe px 10 0.674825 1 Xe px - 14 -0.452739 1 Xe py 11 -0.279428 1 Xe py - 7 -0.198167 1 Xe px - + 13 0.867062 1 Xe px 14 -0.677025 1 Xe py + 10 0.535146 1 Xe px 15 -0.439508 1 Xe pz + 11 -0.417856 1 Xe py 12 -0.271261 1 Xe pz + 7 -0.157149 1 Xe px + Vector 18 Occ=2.000000D+00 E=-5.427481D+00 - MO Center= 4.1D-19, -7.7D-17, 1.2D-16, r^2= 1.9D-01 + MO Center= -8.6D-16, 1.4D-16, -3.0D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.091053 1 Xe py 11 0.673391 1 Xe py - 13 0.445954 1 Xe px 10 0.275240 1 Xe px - 8 -0.197746 1 Xe py - + 13 0.805667 1 Xe px 14 0.686508 1 Xe py + 15 0.531915 1 Xe pz 10 0.497253 1 Xe px + 11 0.423709 1 Xe py 12 0.328295 1 Xe pz + Vector 19 Occ=2.000000D+00 E=-2.505184D+00 - MO Center= -2.9D-18, -7.8D-17, 6.7D-17, r^2= 2.5D-01 + MO Center= -1.5D-16, 1.0D-16, -4.3D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.864765 1 Xe dyz 26 -0.744950 1 Xe dyz - + 33 1.074035 1 Xe dzz 31 -0.593720 1 Xe dyy + 28 -0.480315 1 Xe dxx 27 -0.429064 1 Xe dzz + 25 0.237184 1 Xe dyy 22 0.191880 1 Xe dxx + Vector 20 Occ=2.000000D+00 E=-2.505184D+00 - MO Center= -3.0D-16, 1.8D-16, 2.6D-17, r^2= 2.5D-01 + MO Center= 5.1D-16, -4.8D-16, 1.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.837030 1 Xe dxy 23 -0.733870 1 Xe dxy - 30 0.322821 1 Xe dxz - + 28 0.961251 1 Xe dxx 31 -0.895373 1 Xe dyy + 22 -0.384008 1 Xe dxx 25 0.357690 1 Xe dyy + Vector 21 Occ=2.000000D+00 E=-2.505184D+00 - MO Center= -3.4D-17, -1.7D-17, 1.3D-16, r^2= 2.5D-01 + MO Center= 4.2D-16, -7.5D-17, 2.2D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.836814 1 Xe dxz 24 -0.733784 1 Xe dxz - 29 -0.322271 1 Xe dxy - + 29 1.792266 1 Xe dxy 23 -0.715988 1 Xe dxy + 30 0.453649 1 Xe dxz 32 0.231394 1 Xe dyz + 24 -0.181227 1 Xe dxz + Vector 22 Occ=2.000000D+00 E=-2.505184D+00 - MO Center= 3.4D-17, 2.2D-16, -1.1D-16, r^2= 2.5D-01 + MO Center= 5.3D-17, -3.6D-17, 6.5D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.015759 1 Xe dyy 28 -0.817483 1 Xe dxx - 25 -0.405783 1 Xe dyy 22 0.326574 1 Xe dxx - 33 -0.198276 1 Xe dzz - + 30 1.804516 1 Xe dxz 24 -0.720881 1 Xe dxz + 29 -0.455144 1 Xe dxy 23 0.181824 1 Xe dxy + Vector 23 Occ=2.000000D+00 E=-2.505184D+00 - MO Center= 5.1D-17, -6.8D-17, 6.2D-16, r^2= 2.5D-01 + MO Center= 2.9D-17, 3.6D-17, -2.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.058386 1 Xe dzz 28 -0.701092 1 Xe dxx - 27 -0.422812 1 Xe dzz 31 -0.357294 1 Xe dyy - 22 0.280078 1 Xe dxx - + 32 1.849871 1 Xe dyz 26 -0.739000 1 Xe dyz + 29 -0.232802 1 Xe dxy + Vector 24 Occ=2.000000D+00 E=-7.908959D-01 - MO Center= -1.8D-15, 1.3D-15, -2.9D-16, r^2= 1.2D+00 + MO Center= -2.3D-15, -2.6D-16, 2.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.716713 1 Xe s 5 0.679126 1 Xe s 6 -0.574870 1 Xe s 3 -0.300694 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-3.573085D-01 - MO Center= 8.3D-16, 7.3D-15, -2.2D-17, r^2= 1.8D+00 + MO Center= 7.0D-16, -1.9D-15, -4.5D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.735221 1 Xe px 18 -0.533698 1 Xe pz - 13 0.445955 1 Xe px 15 -0.323720 1 Xe pz - 19 0.213874 1 Xe px 10 0.202709 1 Xe px - 21 -0.155251 1 Xe pz - + 17 0.843050 1 Xe py 14 0.511360 1 Xe py + 18 0.356433 1 Xe pz 20 0.245241 1 Xe py + 11 0.232438 1 Xe py 15 0.216198 1 Xe pz + Vector 26 Occ=2.000000D+00 E=-3.573085D-01 - MO Center= 3.0D-15, -1.6D-15, 2.1D-15, r^2= 1.8D+00 + MO Center= -3.4D-16, 5.4D-16, -1.5D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.754475 1 Xe py 14 0.457634 1 Xe py - 16 -0.374529 1 Xe px 18 -0.358227 1 Xe pz - 13 -0.227174 1 Xe px 20 0.219475 1 Xe py - 15 -0.217286 1 Xe pz 11 0.208017 1 Xe py - + 18 0.731158 1 Xe pz 16 -0.453037 1 Xe px + 15 0.443491 1 Xe pz 17 -0.313042 1 Xe py + 13 -0.274794 1 Xe px 21 0.212692 1 Xe pz + 12 0.201589 1 Xe pz 14 -0.189879 1 Xe py + Vector 27 Occ=2.000000D+00 E=-3.573085D-01 - MO Center= -3.7D-15, -4.4D-15, 1.9D-15, r^2= 1.8D+00 + MO Center= -5.8D-16, 3.7D-16, -4.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.651667 1 Xe pz 17 0.506114 1 Xe py - 15 0.395275 1 Xe pz 16 0.396244 1 Xe px - 14 0.306988 1 Xe py 13 0.240346 1 Xe px - 21 0.189568 1 Xe pz 12 0.179672 1 Xe pz - + 16 0.795321 1 Xe px 13 0.482409 1 Xe px + 18 0.419754 1 Xe pz 15 0.254606 1 Xe pz + 19 0.231357 1 Xe px 10 0.219279 1 Xe px + 17 -0.170594 1 Xe py + Vector 28 Occ=0.000000D+00 E= 2.000818D-01 - MO Center= 1.9D-13, 9.7D-13, -3.2D-14, r^2= 4.1D+00 + MO Center= -6.2D-13, 2.0D-13, -3.5D-13, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.892002 1 Xe s 5 1.742760 1 Xe s @@ -10309,79 +13889,76 @@ set dft:direct F 39 -1.204763 1 Xe dzz 4 0.765151 1 Xe s 28 0.666630 1 Xe dxx 31 0.666630 1 Xe dyy 33 0.666630 1 Xe dzz 3 -0.395060 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.468626D-01 - MO Center= 2.1D-13, -1.1D-13, -6.6D-16, r^2= 4.9D+00 + MO Center= 4.5D-13, -2.1D-14, 5.1D-13, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.210548 1 Xe px 16 1.122699 1 Xe px - 20 0.559648 1 Xe py 17 -0.519034 1 Xe py - 13 0.460236 1 Xe px 14 -0.212772 1 Xe py - 10 0.198397 1 Xe px - + 21 -0.992632 1 Xe pz 18 0.920597 1 Xe pz + 19 -0.889804 1 Xe px 16 0.825231 1 Xe px + 15 0.377387 1 Xe pz 13 0.338293 1 Xe px + 12 0.162683 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 2.468626D-01 - MO Center= -1.7D-15, -1.3D-16, -2.4D-14, r^2= 4.9D+00 + MO Center= 1.9D-13, -7.8D-14, -1.7D-13, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.331046 1 Xe pz 18 1.234453 1 Xe pz - 15 0.506049 1 Xe pz 12 0.218146 1 Xe pz - + 19 -0.939822 1 Xe px 16 0.871620 1 Xe px + 21 0.858924 1 Xe pz 18 -0.796592 1 Xe pz + 20 0.397169 1 Xe py 17 -0.368347 1 Xe py + 13 0.357310 1 Xe px 15 -0.326553 1 Xe pz + 10 0.154028 1 Xe px 14 -0.150999 1 Xe py + Vector 31 Occ=0.000000D+00 E= 2.468626D-01 - MO Center= -4.3D-13, -8.8D-13, 5.9D-14, r^2= 4.9D+00 + MO Center= -2.4D-14, -9.6D-14, 1.7D-14, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.208524 1 Xe py 17 1.120822 1 Xe py - 19 -0.557928 1 Xe px 16 0.517440 1 Xe px - 14 0.459467 1 Xe py 13 0.212118 1 Xe px - 11 0.198066 1 Xe py - + 20 -1.272527 1 Xe py 17 1.180180 1 Xe py + 14 0.483800 1 Xe py 19 -0.322092 1 Xe px + 16 0.298718 1 Xe px 21 0.235992 1 Xe pz + 18 -0.218866 1 Xe pz 11 0.208555 1 Xe py + Vector 32 Occ=0.000000D+00 E= 4.074066D-01 - MO Center= -7.2D-17, 4.9D-16, 1.8D-15, r^2= 1.9D+00 + MO Center= -4.7D-16, 2.2D-15, -1.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.292447 1 Xe dyz 36 1.174096 1 Xe dxz - 32 0.443795 1 Xe dyz 30 0.403156 1 Xe dxz - 39 0.249750 1 Xe dzz 35 0.216964 1 Xe dxy - 37 -0.197278 1 Xe dyy 26 -0.157976 1 Xe dyz - + 34 1.041612 1 Xe dxx 37 -0.611252 1 Xe dyy + 39 -0.430360 1 Xe dzz 28 0.357664 1 Xe dxx + 31 -0.209889 1 Xe dyy + Vector 33 Occ=0.000000D+00 E= 4.074066D-01 - MO Center= 2.3D-15, -2.6D-15, -1.1D-15, r^2= 1.9D+00 + MO Center= -1.7D-16, 8.5D-16, 2.7D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -1.275754 1 Xe dyz 36 1.221840 1 Xe dxz - 32 -0.438062 1 Xe dyz 30 0.419550 1 Xe dxz - 35 0.237078 1 Xe dxy 39 0.195702 1 Xe dzz - 26 0.155935 1 Xe dyz 37 -0.153856 1 Xe dyy - + 39 0.941911 1 Xe dzz 37 -0.847256 1 Xe dyy + 33 0.323429 1 Xe dzz 31 -0.290927 1 Xe dyy + 38 -0.259395 1 Xe dyz + Vector 34 Occ=0.000000D+00 E= 4.074066D-01 - MO Center= 2.1D-14, 4.8D-16, -3.8D-15, r^2= 1.9D+00 + MO Center= -8.0D-16, -1.7D-15, 6.8D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.105699 1 Xe dxy 34 0.788334 1 Xe dxx - 37 -0.591510 1 Xe dyy 29 0.379670 1 Xe dxy - 28 0.270695 1 Xe dxx 36 -0.247648 1 Xe dxz - 31 -0.203110 1 Xe dyy 39 -0.196825 1 Xe dzz - + 38 1.394065 1 Xe dyz 35 -1.139616 1 Xe dxy + 32 0.478688 1 Xe dyz 29 -0.391316 1 Xe dxy + 26 -0.170397 1 Xe dyz + Vector 35 Occ=0.000000D+00 E= 4.074066D-01 - MO Center= 3.5D-15, 1.5D-14, 5.4D-16, r^2= 1.9D+00 + MO Center= 3.4D-16, -6.9D-16, 2.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.406315 1 Xe dxy 34 -0.609887 1 Xe dxx - 37 0.510827 1 Xe dyy 29 0.482894 1 Xe dxy - 28 -0.209420 1 Xe dxx 36 -0.201735 1 Xe dxz - 31 0.175405 1 Xe dyy 23 -0.171894 1 Xe dxy - + 35 1.408419 1 Xe dxy 38 1.130580 1 Xe dyz + 29 0.483616 1 Xe dxy 32 0.388213 1 Xe dyz + 23 -0.172151 1 Xe dxy + Vector 36 Occ=0.000000D+00 E= 4.074066D-01 - MO Center= 3.4D-15, 4.8D-15, -2.8D-15, r^2= 1.9D+00 + MO Center= 2.5D-15, 2.1D-16, -1.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.975775 1 Xe dzz 37 -0.654175 1 Xe dyy - 36 -0.575038 1 Xe dxz 33 0.335057 1 Xe dzz - 34 -0.321599 1 Xe dxx 31 -0.224628 1 Xe dyy - 30 -0.197454 1 Xe dxz - + 36 1.809109 1 Xe dxz 30 0.621203 1 Xe dxz + 24 -0.221127 1 Xe dxz + Vector 37 Occ=0.000000D+00 E= 1.205309D+00 - MO Center= -9.3D-16, -5.3D-15, -3.3D-16, r^2= 2.8D+00 + MO Center= 3.1D-15, -1.0D-15, 1.9D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.894956 1 Xe s 34 -2.779655 1 Xe dxx @@ -10389,22 +13966,125 @@ set dft:direct F 28 1.584115 1 Xe dxx 31 1.584115 1 Xe dyy 33 1.584115 1 Xe dzz 4 1.404378 1 Xe s 5 -1.365382 1 Xe s 2 -0.150541 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 3.18E-4 3.20E-4 3.21E-4 5.35E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.0 1.00 1.0 1.0 1.0 1.0 0.17 0.0 0.0 0.0 +dft:xcrho 54 61 66 0.19 0.20 0.21 0.19 0.20 0.20 3.10E-3 0.0 0.0 0.0 +dft:tabcd 54 61 66 0.12 0.13 0.13 0.12 0.13 0.13 2.03E-3 0.0 0.0 0.0 +dft:ebf 54 61 66 5.80E-2 5.95E-2 6.10E-2 5.85E-2 6.00E-2 6.25E-2 9.48E-4 0.0 0.0 0.0 +dft:excf 54 61 66 9.00E-3 1.07E-2 1.20E-2 1.12E-2 1.18E-2 1.26E-2 1.91E-4 0.0 0.0 0.0 +dft:diag 7 7 7 2.00E-3 2.75E-3 3.00E-3 1.82E-3 1.82E-3 1.83E-3 2.61E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.91E-5 5.16E-5 5.53E-5 9.22E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 0.0 0.0 0.0 1.00E-3 1.00E-3 1.00E-3 1.67E-4 0.0 0.0 0.0 +dft:diis 6 6 6 1.00E-3 1.75E-3 2.00E-3 3.22E-3 3.22E-3 3.22E-3 5.37E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 1.0 1.00 1.0 1.0 1.0 1.0 0.17 0.0 0.0 0.0 +dft:dgemm 49 49 49 0.0 0.0 0.0 2.93E-3 2.98E-3 3.00E-3 6.13E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.25E-3 6.00E-3 5.87E-3 5.89E-3 5.89E-3 5.89E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 +dft:total 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.40D+02 + with a timing overhead of 1.36D-04s - Task times cpu: 16.7s wall: 16.7s - - + Task times cpu: 1.2s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F T T F 0.000000 1.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -10422,12 +14102,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M11-L gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -10439,7 +14118,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10454,7 +14133,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10463,17 +14142,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M11-L Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -10482,133 +14156,137 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 33.5 + Time prior to 1st pass: 33.5 - Time after variat. SCF: 353.9 - Time prior to 1st pass: 353.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7232.3201431546 -7.23D+03 4.15D-02 7.08D+01 356.1 - d= 0,ls=0.0,diis 2 -7232.3744784597 -5.43D-02 9.77D-03 8.94D-03 358.3 - d= 0,ls=0.0,diis 3 -7232.3746459467 -1.67D-04 4.83D-03 6.09D-03 360.5 - d= 0,ls=0.0,diis 4 -7232.3758980316 -1.25D-03 2.12D-04 3.31D-05 362.7 - d= 0,ls=0.0,diis 5 -7232.3759010420 -3.01D-06 2.82D-05 2.04D-07 364.9 - d= 0,ls=0.0,diis 6 -7232.3759010875 -4.55D-08 4.15D-07 5.34D-11 367.1 + d= 0,ls=0.0,diis 1 -7232.3201406433 -7.23D+03 4.15D-02 7.08D+01 33.6 + d= 0,ls=0.0,diis 2 -7232.3744798157 -5.43D-02 9.77D-03 8.93D-03 33.8 + d= 0,ls=0.0,diis 3 -7232.3746439179 -1.64D-04 4.83D-03 6.08D-03 33.9 + d= 0,ls=0.0,diis 4 -7232.3758980376 -1.25D-03 2.11D-04 3.31D-05 34.1 + d= 0,ls=0.0,diis 5 -7232.3759010410 -3.00D-06 2.82D-05 2.04D-07 34.2 + d= 0,ls=0.0,diis 6 -7232.3759010864 -4.55D-08 4.19D-07 5.44D-11 34.4 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7232.375901087538 - One electron energy = -9931.161609533185 - Coulomb energy = 2878.996661768515 - Exchange-Corr. energy = -180.210953322869 + Total DFT energy = -7232.375901086431 + One electron energy = -9931.161608436945 + Coulomb energy = 2878.996660639180 + Exchange-Corr. energy = -180.210953288667 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000051900 - Total iterative time = 13.3s - + Total iterative time = 0.9s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.388861D+00 - MO Center= -2.3D-16, 1.8D-16, 3.8D-16, r^2= 1.9D-01 + MO Center= -6.5D-16, -1.7D-16, 1.1D-15, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.043802 1 Xe px 10 0.633245 1 Xe px - 15 0.419680 1 Xe pz 14 0.411607 1 Xe py - 12 0.254608 1 Xe pz 11 0.249710 1 Xe py - 7 -0.184383 1 Xe px - + 15 1.081015 1 Xe pz 12 0.655821 1 Xe pz + 13 0.376173 1 Xe px 14 0.353516 1 Xe py + 10 0.228214 1 Xe px 11 0.214468 1 Xe py + 9 -0.190957 1 Xe pz + Vector 18 Occ=2.000000D+00 E=-5.388861D+00 - MO Center= -1.4D-16, 5.6D-17, 3.3D-17, r^2= 1.9D-01 + MO Center= 8.4D-16, -1.8D-16, 3.3D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.116215 1 Xe py 11 0.677176 1 Xe py - 13 -0.323129 1 Xe px 15 -0.291077 1 Xe pz - 8 -0.197175 1 Xe py 10 -0.196033 1 Xe px - 12 -0.176588 1 Xe pz - + 13 1.136396 1 Xe px 10 0.689419 1 Xe px + 15 -0.341986 1 Xe pz 12 -0.207473 1 Xe pz + 7 -0.200740 1 Xe px 14 -0.163473 1 Xe py + Vector 19 Occ=2.000000D+00 E=-2.363504D+00 - MO Center= 6.2D-17, -4.2D-16, -5.8D-16, r^2= 2.5D-01 + MO Center= -8.2D-17, 4.1D-16, -1.2D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.807000 1 Xe dyz 26 -0.724540 1 Xe dyz - 29 -0.338149 1 Xe dxy 30 0.283607 1 Xe dxz - + 33 -0.958875 1 Xe dzz 31 0.903088 1 Xe dyy + 27 0.384473 1 Xe dzz 25 -0.362105 1 Xe dyy + Vector 20 Occ=2.000000D+00 E=-2.363504D+00 - MO Center= 6.5D-17, 3.4D-17, 1.4D-16, r^2= 2.5D-01 + MO Center= -5.7D-16, -2.5D-16, -5.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.070515 1 Xe dyy 33 -0.551828 1 Xe dzz - 28 -0.518687 1 Xe dxx 25 -0.429237 1 Xe dyy - 27 0.221262 1 Xe dzz 32 0.213955 1 Xe dyz - 22 0.207974 1 Xe dxx - + 28 1.063030 1 Xe dxx 31 -0.586960 1 Xe dyy + 33 -0.476070 1 Xe dzz 22 -0.426235 1 Xe dxx + 25 0.235349 1 Xe dyy 32 0.204626 1 Xe dyz + 27 0.190886 1 Xe dzz 30 -0.180866 1 Xe dxz + Vector 21 Occ=2.000000D+00 E=-2.363504D+00 - MO Center= -4.2D-16, -5.7D-17, -9.4D-17, r^2= 2.5D-01 + MO Center= 1.1D-16, -7.4D-17, -4.4D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.728838 1 Xe dxy 23 -0.693200 1 Xe dxy - 30 0.672966 1 Xe dxz 24 -0.269834 1 Xe dxz - 32 0.207982 1 Xe dyz - + 29 1.761255 1 Xe dxy 23 -0.706198 1 Xe dxy + 30 0.524217 1 Xe dxz 32 -0.332789 1 Xe dyz + 24 -0.210191 1 Xe dxz + Vector 22 Occ=2.000000D+00 E=-2.363504D+00 - MO Center= 8.3D-18, 2.0D-17, -6.6D-17, r^2= 2.5D-01 + MO Center= 1.2D-16, -6.9D-17, -1.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.720715 1 Xe dxz 24 -0.689942 1 Xe dxz - 29 -0.618407 1 Xe dxy 32 -0.374503 1 Xe dyz - 23 0.247958 1 Xe dxy 26 0.150162 1 Xe dyz - + 30 1.676024 1 Xe dxz 24 -0.672023 1 Xe dxz + 29 -0.592233 1 Xe dxy 32 -0.510377 1 Xe dyz + 23 0.237463 1 Xe dxy 26 0.204642 1 Xe dyz + 28 0.155060 1 Xe dxx + Vector 23 Occ=2.000000D+00 E=-2.363504D+00 - MO Center= 4.0D-16, 4.5D-18, -1.6D-16, r^2= 2.5D-01 + MO Center= -3.3D-17, -4.9D-17, -1.9D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.943393 1 Xe dxx 33 -0.925557 1 Xe dzz - 22 -0.378265 1 Xe dxx 27 0.371114 1 Xe dzz - + 32 1.751689 1 Xe dyz 26 -0.702362 1 Xe dyz + 30 0.612934 1 Xe dxz 24 -0.245764 1 Xe dxz + Vector 24 Occ=2.000000D+00 E=-6.541110D-01 - MO Center= -6.6D-16, -4.0D-16, -2.4D-17, r^2= 1.2D+00 + MO Center= 6.4D-16, 1.9D-15, 8.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.769885 1 Xe s 6 -0.593489 1 Xe s 4 0.402174 1 Xe s 3 -0.257628 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-2.832257D-01 - MO Center= 6.3D-15, -2.1D-15, 2.9D-15, r^2= 1.9D+00 + MO Center= 3.8D-16, 6.2D-16, -1.5D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.892736 1 Xe px 13 0.529030 1 Xe px - 19 0.289939 1 Xe px 10 0.234996 1 Xe px - + 18 0.835068 1 Xe pz 15 0.494856 1 Xe pz + 17 0.315612 1 Xe py 21 0.271210 1 Xe pz + 12 0.219816 1 Xe pz 14 0.187030 1 Xe py + Vector 26 Occ=2.000000D+00 E=-2.832257D-01 - MO Center= 4.7D-15, 4.1D-15, 1.7D-15, r^2= 1.9D+00 + MO Center= -1.3D-15, 2.4D-16, 1.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.869539 1 Xe py 14 0.515283 1 Xe py - 20 0.282405 1 Xe py 11 0.228889 1 Xe py - 18 -0.203454 1 Xe pz - + 17 0.830577 1 Xe py 14 0.492194 1 Xe py + 18 -0.310969 1 Xe pz 20 0.269751 1 Xe py + 11 0.218633 1 Xe py 15 -0.184279 1 Xe pz + Vector 27 Occ=2.000000D+00 E=-2.832257D-01 - MO Center= 1.2D-15, -5.9D-15, 2.8D-15, r^2= 1.9D+00 + MO Center= 2.1D-16, 1.8D-15, 2.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.869284 1 Xe pz 15 0.515133 1 Xe pz - 21 0.282323 1 Xe pz 12 0.228822 1 Xe pz - 17 0.203307 1 Xe py - + 16 0.886570 1 Xe px 13 0.525376 1 Xe px + 19 0.287937 1 Xe px 10 0.233372 1 Xe px + Vector 28 Occ=0.000000D+00 E= 1.282570D-01 - MO Center= 1.3D-14, 5.6D-14, 3.8D-13, r^2= 4.3D+00 + MO Center= 1.2D-13, 8.8D-14, 5.5D-13, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.094402 1 Xe s 5 1.722783 1 Xe s @@ -10616,83 +14294,80 @@ set dft:direct F 39 -1.298841 1 Xe dzz 4 0.734334 1 Xe s 28 0.685533 1 Xe dxx 31 0.685533 1 Xe dyy 33 0.685533 1 Xe dzz 3 -0.377816 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 1.753335D-01 - MO Center= -6.8D-14, -1.7D-13, -7.8D-14, r^2= 4.9D+00 + MO Center= 2.5D-14, 1.6D-13, -6.8D-14, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.138904 1 Xe py 17 1.073962 1 Xe py - 21 -0.554710 1 Xe pz 18 0.523080 1 Xe pz - 14 0.432468 1 Xe py 19 -0.400846 1 Xe px - 16 0.377990 1 Xe px 15 0.210636 1 Xe pz - 11 0.182382 1 Xe py 13 0.152210 1 Xe px - + 20 -1.214114 1 Xe py 17 1.144884 1 Xe py + 21 0.538685 1 Xe pz 18 -0.507969 1 Xe pz + 14 0.461027 1 Xe py 15 -0.204551 1 Xe pz + 11 0.194426 1 Xe py + Vector 30 Occ=0.000000D+00 E= 1.753335D-01 - MO Center= 4.7D-14, -1.3D-14, -4.3D-15, r^2= 4.9D+00 + MO Center= 1.2D-13, -2.0D-13, -4.4D-13, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.266523 1 Xe px 16 1.194305 1 Xe px - 13 0.480928 1 Xe px 20 0.372650 1 Xe py - 17 -0.351401 1 Xe py 10 0.202818 1 Xe px - 21 0.150112 1 Xe pz - + 21 -1.172713 1 Xe pz 18 1.105843 1 Xe pz + 20 -0.529863 1 Xe py 17 0.499649 1 Xe py + 15 0.445306 1 Xe pz 19 0.330868 1 Xe px + 16 -0.312002 1 Xe px 14 0.201201 1 Xe py + 12 0.187796 1 Xe pz + Vector 31 Occ=0.000000D+00 E= 1.753335D-01 - MO Center= -2.7D-14, 1.2D-13, -2.9D-13, r^2= 4.9D+00 + MO Center= -2.4D-13, -2.1D-14, -5.8D-14, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.198018 1 Xe pz 18 1.129705 1 Xe pz - 20 0.574032 1 Xe py 17 -0.541300 1 Xe py - 15 0.454915 1 Xe pz 14 -0.217973 1 Xe py - 12 0.191848 1 Xe pz - + 19 -1.286383 1 Xe px 16 1.213032 1 Xe px + 13 0.488469 1 Xe px 21 -0.316301 1 Xe pz + 18 0.298266 1 Xe pz 10 0.205999 1 Xe px + Vector 32 Occ=0.000000D+00 E= 3.081526D-01 - MO Center= -6.6D-16, -2.5D-15, 5.7D-15, r^2= 1.9D+00 + MO Center= -3.0D-16, -6.3D-16, -1.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -0.917991 1 Xe dzz 37 0.858010 1 Xe dyy - 33 -0.308525 1 Xe dzz 31 0.288366 1 Xe dyy - 36 0.285697 1 Xe dxz 38 0.232317 1 Xe dyz - + 38 1.632354 1 Xe dyz 35 0.724124 1 Xe dxy + 32 0.548613 1 Xe dyz 29 0.243369 1 Xe dxy + 26 -0.195068 1 Xe dyz 34 -0.155176 1 Xe dxx + 36 0.152825 1 Xe dxz + Vector 33 Occ=0.000000D+00 E= 3.081526D-01 - MO Center= 8.9D-16, -5.4D-15, 3.7D-15, r^2= 1.9D+00 + MO Center= -5.4D-16, 4.4D-16, 4.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.237490 1 Xe dyz 36 -0.711335 1 Xe dxz - 35 0.603723 1 Xe dxy 34 0.546547 1 Xe dxx - 32 0.415904 1 Xe dyz 37 -0.313890 1 Xe dyy - 30 -0.239070 1 Xe dxz 39 -0.232658 1 Xe dzz - 29 0.202903 1 Xe dxy 28 0.183687 1 Xe dxx - + 39 0.944730 1 Xe dzz 34 -0.845166 1 Xe dxx + 33 0.317511 1 Xe dzz 28 -0.284049 1 Xe dxx + 36 -0.195865 1 Xe dxz 35 -0.172269 1 Xe dxy + Vector 34 Occ=0.000000D+00 E= 3.081526D-01 - MO Center= -9.3D-16, 1.4D-17, -1.6D-16, r^2= 1.9D+00 + MO Center= 7.0D-16, -1.9D-14, -5.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.411616 1 Xe dxy 36 1.129592 1 Xe dxz - 29 0.474426 1 Xe dxy 30 0.379641 1 Xe dxz - 23 -0.168689 1 Xe dxy - + 37 1.017966 1 Xe dyy 34 -0.562724 1 Xe dxx + 39 -0.455242 1 Xe dzz 31 0.342125 1 Xe dyy + 35 -0.333355 1 Xe dxy 36 -0.243550 1 Xe dxz + 28 -0.189124 1 Xe dxx 33 -0.153001 1 Xe dzz + Vector 35 Occ=0.000000D+00 E= 3.081526D-01 - MO Center= 8.8D-15, 3.8D-15, -7.9D-15, r^2= 1.9D+00 + MO Center= -5.3D-15, -1.5D-14, 6.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.289709 1 Xe dyz 34 -0.642836 1 Xe dxx - 35 -0.470618 1 Xe dxy 32 0.433454 1 Xe dyz - 39 0.412449 1 Xe dzz 36 0.383289 1 Xe dxz - 37 0.230387 1 Xe dyy 28 -0.216049 1 Xe dxx - 29 -0.158169 1 Xe dxy 26 -0.154121 1 Xe dyz - + 35 1.389108 1 Xe dxy 36 0.803751 1 Xe dxz + 38 -0.762701 1 Xe dyz 29 0.466861 1 Xe dxy + 30 0.270130 1 Xe dxz 32 -0.256334 1 Xe dyz + 34 -0.203015 1 Xe dxx 37 0.178330 1 Xe dyy + 23 -0.166000 1 Xe dxy + Vector 36 Occ=0.000000D+00 E= 3.081526D-01 - MO Center= 1.5D-14, 1.6D-14, -1.3D-14, r^2= 1.9D+00 + MO Center= -1.3D-14, 6.7D-16, -1.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.137583 1 Xe dxz 35 -0.849672 1 Xe dxy - 34 0.616844 1 Xe dxx 37 -0.461474 1 Xe dyy - 30 0.382327 1 Xe dxz 29 -0.285564 1 Xe dxy - 38 0.231032 1 Xe dyz 28 0.207313 1 Xe dxx - 31 -0.155095 1 Xe dyy 39 -0.155369 1 Xe dzz - + 36 1.592969 1 Xe dxz 35 -0.842510 1 Xe dxy + 30 0.535376 1 Xe dxz 29 -0.283156 1 Xe dxy + 38 0.203395 1 Xe dyz 24 -0.190361 1 Xe dxz + Vector 37 Occ=0.000000D+00 E= 1.152311D+00 - MO Center= 6.7D-17, 9.2D-16, 3.8D-15, r^2= 2.7D+00 + MO Center= 1.8D-15, 2.1D-15, 6.0D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.737590 1 Xe s 34 -2.749867 1 Xe dxx @@ -10700,23 +14375,126 @@ set dft:direct F 28 1.620639 1 Xe dxx 31 1.620639 1 Xe dyy 33 1.620639 1 Xe dzz 4 1.499990 1 Xe s 5 -1.487327 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.09E-4 3.10E-4 3.12E-4 5.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 0.91 0.91 0.92 0.92 0.92 0.92 0.15 0.0 0.0 0.0 +dft:xcrho 48 61 72 0.19 0.20 0.20 0.19 0.19 0.20 2.82E-3 0.0 0.0 0.0 +dft:tabcd 48 60 69 0.12 0.13 0.13 0.12 0.13 0.13 1.91E-3 0.0 0.0 0.0 +dft:ebf 48 61 72 5.80E-2 6.05E-2 6.60E-2 5.82E-2 6.03E-2 6.48E-2 9.00E-4 0.0 0.0 0.0 +dft:excf 48 60 69 1.30E-2 1.55E-2 1.90E-2 1.55E-2 1.68E-2 1.81E-2 2.62E-4 0.0 0.0 0.0 +dft:diag 7 7 7 1.00E-3 1.75E-3 2.00E-3 1.80E-3 1.81E-3 1.81E-3 2.58E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 5.01E-5 5.32E-5 5.53E-5 9.22E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 0.0 0.0 0.0 9.94E-4 9.95E-4 9.97E-4 1.66E-4 0.0 0.0 0.0 +dft:diis 6 6 6 0.0 0.0 0.0 3.19E-3 3.19E-3 3.19E-3 5.32E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.91 0.92 0.92 0.92 0.92 0.92 0.15 0.0 0.0 0.0 +dft:dgemm 49 49 49 1.00E-3 1.75E-3 2.00E-3 2.93E-3 2.99E-3 3.01E-3 6.14E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.00E-3 6.00E-3 5.95E-3 5.97E-3 5.98E-3 5.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.38D+02 + with a timing overhead of 1.35D-04s - Task times cpu: 15.1s wall: 15.2s - - + Task times cpu: 1.1s wall: 1.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F T T F 0.000000 1.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -10735,19 +14513,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M11 gradient correction 1.000 + Range-Separation Parameters --------------------------- Alpha : 0.43 Beta : 0.57 Gamma : 0.25 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -10759,7 +14537,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10774,7 +14552,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10783,25 +14561,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -10810,132 +14575,129 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 34.6 + Time prior to 1st pass: 34.6 - Time after variat. SCF: 367.8 - Time prior to 1st pass: 367.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12774765 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7230.0068772755 -7.23D+03 1.70D-02 8.63D+00 369.8 - d= 0,ls=0.0,diis 2 -7230.0178757194 -1.10D-02 2.16D-03 2.36D-03 371.6 - d= 0,ls=0.0,diis 3 -7230.0179666103 -9.09D-05 5.30D-04 8.58D-05 373.5 - d= 0,ls=0.0,diis 4 -7230.0179762390 -9.63D-06 8.36D-05 3.41D-06 375.4 - d= 0,ls=0.0,diis 5 -7230.0179765997 -3.61D-07 1.03D-05 1.13D-08 377.3 - d= 0,ls=0.0,diis 6 -7230.0179766029 -3.13D-09 1.27D-06 5.52D-11 379.4 + d= 0,ls=0.0,diis 1 -7230.0068772751 -7.23D+03 1.70D-02 8.63D+00 34.9 + d= 0,ls=0.0,diis 2 -7230.0178757190 -1.10D-02 2.16D-03 2.36D-03 35.1 + d= 0,ls=0.0,diis 3 -7230.0179666103 -9.09D-05 5.30D-04 8.58D-05 35.4 + d= 0,ls=0.0,diis 4 -7230.0179762391 -9.63D-06 8.36D-05 3.41D-06 35.6 + d= 0,ls=0.0,diis 5 -7230.0179765997 -3.61D-07 1.03D-05 1.13D-08 35.9 + d= 0,ls=0.0,diis 6 -7230.0179766028 -3.13D-09 1.27D-06 5.52D-11 36.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7230.017976602854 - One electron energy = -9928.948337318661 - Coulomb energy = 2876.453563319517 - Exchange-Corr. energy = -177.523202603711 + Total DFT energy = -7230.017976602847 + One electron energy = -9928.948337323303 + Coulomb energy = 2876.453563324287 + Exchange-Corr. energy = -177.523202603830 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000042720 - Total iterative time = 11.5s - + Total iterative time = 1.5s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.401251D+00 - MO Center= 3.4D-16, 2.0D-16, -7.0D-17, r^2= 1.9D-01 + MO Center= -1.2D-16, 2.3D-15, -5.6D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.808866 1 Xe pz 14 0.744268 1 Xe py - 12 -0.498058 1 Xe pz 11 0.458282 1 Xe py - 13 0.447994 1 Xe px 10 0.275852 1 Xe px - + 13 1.186651 1 Xe px 10 0.730679 1 Xe px + 7 -0.214547 1 Xe px + Vector 18 Occ=2.000000D+00 E=-5.401251D+00 - MO Center= 1.1D-16, -3.0D-16, -2.3D-17, r^2= 1.9D-01 + MO Center= 7.9D-17, -1.9D-15, 1.1D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.085095 1 Xe px 10 0.668146 1 Xe px - 14 -0.438843 1 Xe py 11 -0.270217 1 Xe py - 15 0.197189 1 Xe pz 7 -0.196186 1 Xe px - + 14 1.186968 1 Xe py 11 0.730874 1 Xe py + 8 -0.214605 1 Xe py + Vector 19 Occ=2.000000D+00 E=-2.512017D+00 - MO Center= -4.6D-17, 9.0D-18, -3.5D-17, r^2= 2.5D-01 + MO Center= -1.2D-16, -1.3D-18, 2.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.388173 1 Xe dxz 29 1.217107 1 Xe dxy - 24 -0.553126 1 Xe dxz 23 -0.484964 1 Xe dxy - 32 0.273580 1 Xe dyz - + 28 0.931677 1 Xe dxx 33 -0.934406 1 Xe dzz + 22 -0.371233 1 Xe dxx 27 0.372320 1 Xe dzz + Vector 20 Occ=2.000000D+00 E=-2.512017D+00 - MO Center= -2.5D-16, 1.5D-16, -1.2D-16, r^2= 2.5D-01 + MO Center= 7.9D-19, -7.9D-20, -1.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.412554 1 Xe dxy 30 -1.198014 1 Xe dxz - 23 -0.562841 1 Xe dxy 24 0.477356 1 Xe dxz - 32 -0.206583 1 Xe dyz - + 30 1.866088 1 Xe dxz 24 -0.743554 1 Xe dxz + Vector 21 Occ=2.000000D+00 E=-2.512017D+00 - MO Center= 1.2D-16, 2.8D-16, 2.7D-16, r^2= 2.5D-01 + MO Center= 7.8D-17, -1.2D-15, 2.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.322031 1 Xe dyz 28 -0.667532 1 Xe dxx - 31 0.614019 1 Xe dyy 26 -0.526772 1 Xe dyz - 30 -0.288728 1 Xe dxz 22 0.265982 1 Xe dxx - 25 -0.244660 1 Xe dyy - + 29 1.778769 1 Xe dxy 23 -0.708762 1 Xe dxy + 32 0.564999 1 Xe dyz 26 -0.225127 1 Xe dyz + Vector 22 Occ=2.000000D+00 E=-2.512017D+00 - MO Center= -1.6D-16, 2.5D-16, -1.9D-17, r^2= 2.5D-01 + MO Center= 5.0D-17, -1.0D-15, -1.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.269888 1 Xe dyz 28 0.726393 1 Xe dxx - 31 -0.611081 1 Xe dyy 26 -0.505995 1 Xe dyz - 22 -0.289436 1 Xe dxx 25 0.243489 1 Xe dyy - 30 -0.193814 1 Xe dxz - + 32 1.778769 1 Xe dyz 26 -0.708762 1 Xe dyz + 29 -0.565000 1 Xe dxy 23 0.225128 1 Xe dxy + Vector 23 Occ=2.000000D+00 E=-2.512017D+00 - MO Center= -9.1D-17, -5.2D-17, 1.1D-16, r^2= 2.5D-01 + MO Center= 7.9D-17, -1.0D-15, -2.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.069888 1 Xe dzz 31 -0.638350 1 Xe dyy - 28 -0.431537 1 Xe dxx 27 -0.426304 1 Xe dzz - 25 0.254355 1 Xe dyy 22 0.171949 1 Xe dxx - + 31 1.077532 1 Xe dyy 28 -0.541129 1 Xe dxx + 33 -0.536402 1 Xe dzz 25 -0.429349 1 Xe dyy + 22 0.215616 1 Xe dxx 27 0.213733 1 Xe dzz + Vector 24 Occ=2.000000D+00 E=-8.230268D-01 - MO Center= 1.1D-18, 6.2D-16, -5.9D-16, r^2= 1.2D+00 + MO Center= 1.2D-16, -7.9D-13, 6.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.656203 1 Xe s 4 0.632128 1 Xe s 6 -0.548802 1 Xe s 3 -0.286787 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-4.017151D-01 - MO Center= -6.1D-16, -7.8D-16, -8.4D-16, r^2= 1.8D+00 + MO Center= 1.9D-15, 1.1D-14, 2.7D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.905106 1 Xe py 14 0.545708 1 Xe py - 20 0.259505 1 Xe py 11 0.247203 1 Xe py - + 16 0.840410 1 Xe px 13 0.506701 1 Xe px + 18 0.369714 1 Xe pz 19 0.240956 1 Xe px + 10 0.229533 1 Xe px 15 0.222909 1 Xe pz + Vector 26 Occ=2.000000D+00 E=-4.017151D-01 - MO Center= -1.1D-15, 3.2D-15, 2.0D-15, r^2= 1.8D+00 + MO Center= -3.5D-15, 8.0D-15, 2.9D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.907801 1 Xe px 13 0.547333 1 Xe px - 19 0.260278 1 Xe px 10 0.247939 1 Xe px - + 18 0.840410 1 Xe pz 15 0.506701 1 Xe pz + 16 -0.369714 1 Xe px 21 0.240956 1 Xe pz + 12 0.229533 1 Xe pz 13 -0.222909 1 Xe px + Vector 27 Occ=2.000000D+00 E=-4.017151D-01 - MO Center= -2.3D-15, -1.8D-15, -7.1D-17, r^2= 1.8D+00 + MO Center= 1.7D-16, -1.9D-12, -4.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.915363 1 Xe pz 15 0.551892 1 Xe pz - 21 0.262446 1 Xe pz 12 0.250005 1 Xe pz - + 17 0.918138 1 Xe py 14 0.553565 1 Xe py + 20 0.263242 1 Xe py 11 0.250763 1 Xe py + Vector 28 Occ=0.000000D+00 E= 2.616545D-01 - MO Center= 1.4D-13, -9.4D-14, 3.9D-14, r^2= 4.2D+00 + MO Center= -2.2D-15, -5.9D-10, 3.4D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.020824 1 Xe s 5 1.729497 1 Xe s @@ -10943,78 +14705,68 @@ set dft:direct F 39 -1.268783 1 Xe dzz 4 0.786134 1 Xe s 28 0.692865 1 Xe dxx 31 0.692865 1 Xe dyy 33 0.692865 1 Xe dzz 3 -0.396793 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 3.031398D-01 - MO Center= 1.1D-14, 3.9D-14, 3.0D-15, r^2= 5.0D+00 + MO Center= 2.5D-15, -1.5D-13, -4.1D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.269571 1 Xe py 17 1.174936 1 Xe py - 14 0.479060 1 Xe py 19 -0.400595 1 Xe px - 16 0.370734 1 Xe px 11 0.205760 1 Xe py - 13 0.151161 1 Xe px - + 21 -1.332184 1 Xe pz 18 1.232881 1 Xe pz + 15 0.502686 1 Xe pz 12 0.215908 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 3.031398D-01 - MO Center= -1.6D-13, 5.3D-14, -2.5D-14, r^2= 5.0D+00 + MO Center= -9.6D-16, -1.5D-13, 6.8D-17, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.259061 1 Xe px 16 1.165209 1 Xe px - 13 0.475094 1 Xe px 20 0.409080 1 Xe py - 17 -0.378587 1 Xe py 10 0.204057 1 Xe px - 21 -0.166692 1 Xe pz 14 -0.154362 1 Xe py - 18 0.154266 1 Xe pz - + 19 -1.332184 1 Xe px 16 1.232881 1 Xe px + 13 0.502686 1 Xe px 10 0.215908 1 Xe px + Vector 31 Occ=0.000000D+00 E= 3.031398D-01 - MO Center= 9.2D-15, 1.2D-14, -1.4D-14, r^2= 5.0D+00 + MO Center= 1.2D-14, 5.8D-10, -1.4D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.320796 1 Xe pz 18 1.222342 1 Xe pz - 15 0.498389 1 Xe pz 12 0.214062 1 Xe pz - 19 0.186161 1 Xe px 16 -0.172284 1 Xe px - + 20 -1.334304 1 Xe py 17 1.234843 1 Xe py + 14 0.503486 1 Xe py 11 0.216252 1 Xe py + Vector 32 Occ=0.000000D+00 E= 4.414470D-01 - MO Center= 7.7D-16, -1.1D-15, 3.9D-16, r^2= 1.9D+00 + MO Center= 2.3D-15, 5.6D-18, -2.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.250251 1 Xe dxy 38 -1.232499 1 Xe dyz - 36 0.471229 1 Xe dxz 29 0.427310 1 Xe dxy - 32 -0.421243 1 Xe dyz 30 0.161057 1 Xe dxz - 23 -0.151653 1 Xe dxy - + 36 1.817724 1 Xe dxz 30 0.621261 1 Xe dxz + 24 -0.220487 1 Xe dxz + Vector 33 Occ=0.000000D+00 E= 4.414470D-01 - MO Center= 3.1D-15, -2.4D-15, 3.6D-15, r^2= 1.9D+00 + MO Center= -5.4D-15, 1.6D-16, -1.6D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.380735 1 Xe dxz 35 -1.052099 1 Xe dxy - 38 -0.539348 1 Xe dyz 30 0.471907 1 Xe dxz - 29 -0.359586 1 Xe dxy 32 -0.184338 1 Xe dyz - 24 -0.167481 1 Xe dxz - + 34 0.910161 1 Xe dxx 39 -0.906774 1 Xe dzz + 28 0.311075 1 Xe dxx 33 -0.309917 1 Xe dzz + Vector 34 Occ=0.000000D+00 E= 4.414470D-01 - MO Center= -6.3D-15, -9.8D-15, -1.3D-15, r^2= 1.9D+00 + MO Center= -5.8D-15, 1.4D-13, 4.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.222345 1 Xe dyz 36 1.084269 1 Xe dxz - 35 0.796336 1 Xe dxy 32 0.417773 1 Xe dyz - 30 0.370581 1 Xe dxz 29 0.272172 1 Xe dxy - + 35 1.732228 1 Xe dxy 29 0.592040 1 Xe dxy + 38 -0.548453 1 Xe dyz 23 -0.210116 1 Xe dxy + 32 -0.187450 1 Xe dyz + Vector 35 Occ=0.000000D+00 E= 4.414470D-01 - MO Center= 1.8D-17, 1.8D-15, -2.8D-15, r^2= 1.9D+00 + MO Center= 2.9D-16, 1.4D-13, 2.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.023822 1 Xe dyy 39 -0.711531 1 Xe dzz - 31 0.349922 1 Xe dyy 34 -0.312291 1 Xe dxx - 33 -0.243187 1 Xe dzz - + 38 1.732910 1 Xe dyz 32 0.592274 1 Xe dyz + 35 0.548836 1 Xe dxy 26 -0.210199 1 Xe dyz + 29 0.187581 1 Xe dxy + Vector 36 Occ=0.000000D+00 E= 4.414470D-01 - MO Center= 1.6D-15, -2.8D-16, 1.9D-15, r^2= 1.9D+00 + MO Center= -2.3D-16, 1.9D-13, 1.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.001936 1 Xe dxx 39 -0.771385 1 Xe dzz - 28 0.342442 1 Xe dxx 33 -0.263644 1 Xe dzz - 37 -0.230552 1 Xe dyy - + 37 1.049475 1 Xe dyy 39 -0.527651 1 Xe dzz + 34 -0.521824 1 Xe dxx 31 0.358689 1 Xe dyy + 33 -0.180340 1 Xe dzz 28 -0.178349 1 Xe dxx + Vector 37 Occ=0.000000D+00 E= 1.292178D+00 - MO Center= 1.2D-15, 6.3D-16, -6.6D-15, r^2= 2.8D+00 + MO Center= 1.8D-17, 1.1D-11, -2.9D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.787537 1 Xe s 34 -2.751117 1 Xe dxx @@ -11022,23 +14774,125 @@ set dft:direct F 28 1.571288 1 Xe dxx 31 1.571288 1 Xe dyy 33 1.571288 1 Xe dzz 5 -1.427209 1 Xe s 4 1.379803 1 Xe s 2 -0.151729 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.75E-3 2.00E-3 3.23E-4 3.25E-4 3.27E-4 5.45E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.5 1.5 1.5 1.5 1.5 1.5 0.25 0.0 0.0 0.0 +dft:xcrho 48 61 78 0.19 0.19 0.20 0.19 0.19 0.20 2.59E-3 0.0 0.0 0.0 +dft:tabcd 48 61 78 0.11 0.12 0.13 0.12 0.13 0.13 1.69E-3 0.0 0.0 0.0 +dft:ebf 48 61 78 5.60E-2 5.72E-2 6.00E-2 5.82E-2 6.03E-2 6.49E-2 8.32E-4 0.0 0.0 0.0 +dft:excf 48 61 78 1.30E-2 1.60E-2 1.90E-2 1.57E-2 1.69E-2 1.82E-2 2.33E-4 0.0 0.0 0.0 +dft:diag 7 7 7 0.0 0.0 0.0 1.81E-3 1.81E-3 1.81E-3 2.59E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.70E-5 5.00E-5 5.32E-5 8.86E-6 0.0 0.0 0.0 +dft:bld12 6 6 6 2.00E-3 2.00E-3 2.00E-3 1.01E-3 1.01E-3 1.01E-3 1.69E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 3.23E-3 3.23E-3 3.23E-3 5.39E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 1.5 1.5 1.5 1.5 1.5 1.5 0.25 0.0 0.0 0.0 +dft:dgemm 49 49 49 9.99E-4 1.00E-3 1.00E-3 2.93E-3 2.99E-3 3.01E-3 6.13E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.75E-3 4.00E-3 5.57E-3 5.58E-3 5.59E-3 5.59E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.7 1.7 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 +dft:total 1 1 1 1.7 1.7 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.40D+02 + with a timing overhead of 1.02D-04s - Task times cpu: 12.2s wall: 12.2s - - + Task times cpu: 1.7s wall: 1.7s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F T T F 0.000000 1.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -11057,19 +14911,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + LC-wPBE(h)Exchange Functional 1.000 + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.30 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -11081,7 +14935,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11096,7 +14950,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11105,25 +14959,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 WPBE Exchange (E Weintraub, TM Henderson, GE Scuseria, J.Chem.Theory.Comput. 5, 754 (2009) doi:10.1021/ct800530u) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.30 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -11132,129 +14973,131 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 36.3 + Time prior to 1st pass: 36.3 - Time after variat. SCF: 380.1 - Time prior to 1st pass: 380.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12774765 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7230.5376106318 -7.23D+03 1.21D-02 3.86D+00 382.1 - d= 0,ls=0.0,diis 2 -7230.5430784306 -5.47D-03 1.35D-03 1.41D-03 384.0 - d= 0,ls=0.0,diis 3 -7230.5430919609 -1.35D-05 1.52D-04 6.05D-06 386.0 - d= 0,ls=0.0,diis 4 -7230.5430925236 -5.63D-07 3.43D-05 5.18D-07 387.9 - d= 0,ls=0.0,diis 5 -7230.5430925704 -4.68D-08 3.73D-06 3.12D-09 389.8 + d= 0,ls=0.0,diis 1 -7230.5376106317 -7.23D+03 1.21D-02 3.86D+00 36.6 + d= 0,ls=0.0,diis 2 -7230.5430784305 -5.47D-03 1.35D-03 1.41D-03 36.8 + d= 0,ls=0.0,diis 3 -7230.5430919609 -1.35D-05 1.52D-04 6.05D-06 37.0 + d= 0,ls=0.0,diis 4 -7230.5430925236 -5.63D-07 3.43D-05 5.18D-07 37.3 + d= 0,ls=0.0,diis 5 -7230.5430925704 -4.68D-08 3.73D-06 3.12D-09 37.5 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7230.543092570430 - One electron energy = -9930.075469757434 - Coulomb energy = 2877.624244953252 - Exchange-Corr. energy = -178.091867766248 + Total DFT energy = -7230.543092570429 + One electron energy = -9930.075469758496 + Coulomb energy = 2877.624244954345 + Exchange-Corr. energy = -178.091867766276 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000037379 - Total iterative time = 9.7s - + Total iterative time = 1.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.212504D+00 - MO Center= 3.3D-17, 2.3D-16, 4.5D-17, r^2= 1.9D-01 + MO Center= -1.7D-16, 3.1D-16, 7.0D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.178712 1 Xe py 11 0.726220 1 Xe py - 8 -0.213125 1 Xe py - + 13 1.110420 1 Xe px 10 0.684145 1 Xe px + 14 -0.422186 1 Xe py 11 -0.260115 1 Xe py + 7 -0.200777 1 Xe px + Vector 18 Occ=2.000000D+00 E=-5.212504D+00 - MO Center= -4.0D-16, 2.1D-16, -3.0D-16, r^2= 1.9D-01 + MO Center= 9.7D-17, -4.1D-16, -1.7D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.975540 1 Xe px 15 0.677833 1 Xe pz - 10 0.601043 1 Xe px 12 0.417622 1 Xe pz - 7 -0.176389 1 Xe px - + 14 1.110543 1 Xe py 11 0.684221 1 Xe py + 13 0.422174 1 Xe px 10 0.260107 1 Xe px + 8 -0.200799 1 Xe py + Vector 19 Occ=2.000000D+00 E=-2.411649D+00 - MO Center= -3.9D-17, -3.7D-16, 3.3D-18, r^2= 2.5D-01 + MO Center= 2.2D-17, -1.1D-16, 4.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.072936 1 Xe dyy 33 -0.617441 1 Xe dzz - 28 -0.455495 1 Xe dxx 25 -0.430384 1 Xe dyy - 27 0.247672 1 Xe dzz 22 0.182711 1 Xe dxx - + 33 1.003116 1 Xe dzz 28 -0.841048 1 Xe dxx + 27 -0.402377 1 Xe dzz 22 0.337367 1 Xe dxx + 31 -0.162067 1 Xe dyy + Vector 20 Occ=2.000000D+00 E=-2.411649D+00 - MO Center= 3.4D-16, -2.2D-18, 2.8D-16, r^2= 2.5D-01 + MO Center= 1.0D-16, 4.4D-16, -7.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.975940 1 Xe dxx 33 -0.882440 1 Xe dzz - 22 -0.391476 1 Xe dxx 27 0.353970 1 Xe dzz - + 31 1.064735 1 Xe dyy 28 -0.672730 1 Xe dxx + 25 -0.427094 1 Xe dyy 33 -0.392005 1 Xe dzz + 22 0.269850 1 Xe dxx 27 0.157244 1 Xe dzz + Vector 21 Occ=2.000000D+00 E=-2.411649D+00 - MO Center= -1.4D-17, 2.5D-16, 6.5D-17, r^2= 2.5D-01 + MO Center= 7.8D-17, -3.1D-17, 2.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.651359 1 Xe dxy 30 0.722023 1 Xe dxz - 23 -0.662405 1 Xe dxy 32 0.481141 1 Xe dyz - 24 -0.289623 1 Xe dxz 26 -0.192999 1 Xe dyz - + 30 1.744218 1 Xe dxz 24 -0.699653 1 Xe dxz + 32 -0.661395 1 Xe dyz 26 0.265303 1 Xe dyz + Vector 22 Occ=2.000000D+00 E=-2.411649D+00 - MO Center= 5.6D-17, -5.3D-18, 9.4D-17, r^2= 2.5D-01 + MO Center= 5.0D-17, 1.4D-16, -2.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.640105 1 Xe dxz 29 -0.818202 1 Xe dxy - 24 -0.657891 1 Xe dxz 32 0.346988 1 Xe dyz - 23 0.328203 1 Xe dxy - + 32 1.744116 1 Xe dyz 26 -0.699612 1 Xe dyz + 30 0.661440 1 Xe dxz 24 -0.265321 1 Xe dxz + Vector 23 Occ=2.000000D+00 E=-2.411649D+00 - MO Center= -4.0D-17, 2.7D-16, -9.1D-17, r^2= 2.5D-01 + MO Center= 6.9D-16, 2.0D-16, -9.6D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.768588 1 Xe dyz 26 -0.709428 1 Xe dyz - 30 -0.518205 1 Xe dxz 29 -0.288722 1 Xe dxy - 24 0.207866 1 Xe dxz - + 29 1.865291 1 Xe dxy 23 -0.748219 1 Xe dxy + Vector 24 Occ=2.000000D+00 E=-7.947217D-01 - MO Center= 1.4D-15, -2.7D-15, -6.5D-16, r^2= 1.2D+00 + MO Center= -7.3D-14, -2.0D-13, 1.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.662208 1 Xe s 4 0.607424 1 Xe s 6 -0.523557 1 Xe s 3 -0.279760 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-3.968881D-01 - MO Center= -3.4D-15, -1.7D-15, 1.2D-15, r^2= 1.8D+00 + MO Center= 1.5D-15, 5.7D-15, -1.8D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.925027 1 Xe px 13 0.553241 1 Xe px - 10 0.250450 1 Xe px 19 0.243947 1 Xe px - + 18 0.933756 1 Xe pz 15 0.558462 1 Xe pz + 12 0.252813 1 Xe pz 21 0.246249 1 Xe pz + Vector 26 Occ=2.000000D+00 E=-3.968881D-01 - MO Center= 9.8D-16, -3.7D-15, -8.3D-16, r^2= 1.8D+00 + MO Center= 7.8D-15, 4.9D-15, -2.1D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.814338 1 Xe py 14 0.487040 1 Xe py - 18 0.450287 1 Xe pz 15 0.269308 1 Xe pz - 11 0.220481 1 Xe py 20 0.214756 1 Xe py - + 16 0.874620 1 Xe px 13 0.523094 1 Xe px + 17 -0.327022 1 Xe py 10 0.236802 1 Xe px + 19 0.230653 1 Xe px 14 -0.195586 1 Xe py + Vector 27 Occ=2.000000D+00 E=-3.968881D-01 - MO Center= -2.5D-15, 3.2D-15, -7.4D-15, r^2= 1.8D+00 + MO Center= -2.2D-13, -6.0D-13, -1.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.816399 1 Xe pz 15 0.488273 1 Xe pz - 17 -0.441794 1 Xe py 14 -0.264229 1 Xe py - 12 0.221039 1 Xe pz 21 0.215299 1 Xe pz - + 17 0.874629 1 Xe py 14 0.523099 1 Xe py + 16 0.327017 1 Xe px 11 0.236804 1 Xe py + 20 0.230656 1 Xe py 13 0.195583 1 Xe px + Vector 28 Occ=0.000000D+00 E= 2.756202D-01 - MO Center= 1.5D-12, -1.2D-14, 3.1D-12, r^2= 4.2D+00 + MO Center= -8.7D-11, -2.4D-10, 1.8D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.037584 1 Xe s 5 1.719954 1 Xe s @@ -11262,70 +15105,72 @@ set dft:direct F 39 -1.277204 1 Xe dzz 4 0.802152 1 Xe s 28 0.704373 1 Xe dxx 31 0.704373 1 Xe dyy 33 0.704373 1 Xe dzz 3 -0.393922 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 3.085852D-01 - MO Center= -1.8D-13, 3.5D-15, 7.5D-14, r^2= 5.0D+00 + MO Center= -3.5D-14, -7.7D-14, -2.9D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.238948 1 Xe px 16 1.132906 1 Xe px - 21 0.503160 1 Xe pz 13 0.458791 1 Xe px - 18 -0.460095 1 Xe pz 10 0.196866 1 Xe px - 15 -0.186324 1 Xe pz - + 21 -1.337542 1 Xe pz 18 1.223062 1 Xe pz + 15 0.495302 1 Xe pz 12 0.212533 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 3.085852D-01 - MO Center= -3.9D-15, 3.3D-13, -3.3D-14, r^2= 5.0D+00 + MO Center= -1.7D-12, 5.4D-13, 7.1D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.330777 1 Xe py 17 1.216875 1 Xe py - 14 0.492796 1 Xe py 11 0.211458 1 Xe py - + 19 -1.253082 1 Xe px 16 1.145830 1 Xe px + 20 0.467766 1 Xe py 13 0.464025 1 Xe px + 17 -0.427730 1 Xe py 10 0.199112 1 Xe px + 14 -0.173217 1 Xe py + Vector 31 Occ=0.000000D+00 E= 3.085852D-01 - MO Center= -1.3D-12, -3.3D-13, -3.1D-12, r^2= 5.0D+00 + MO Center= 8.8D-11, 2.4D-10, 1.2D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.232191 1 Xe pz 18 1.126728 1 Xe pz - 19 -0.503517 1 Xe px 16 0.460421 1 Xe px - 15 0.456290 1 Xe pz 12 0.195793 1 Xe pz - 13 0.186456 1 Xe px - + 20 -1.253082 1 Xe py 17 1.145830 1 Xe py + 19 -0.467766 1 Xe px 14 0.464025 1 Xe py + 16 0.427730 1 Xe px 11 0.199112 1 Xe py + 13 0.173217 1 Xe px + Vector 32 Occ=0.000000D+00 E= 4.279346D-01 - MO Center= 3.8D-17, -5.0D-16, 1.5D-15, r^2= 1.9D+00 + MO Center= 3.5D-14, 2.5D-15, 3.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.939205 1 Xe dyy 39 -0.875123 1 Xe dzz - 31 0.322263 1 Xe dyy 33 -0.300275 1 Xe dzz - + 39 0.971104 1 Xe dzz 34 -0.830144 1 Xe dxx + 33 0.333209 1 Xe dzz 28 -0.284842 1 Xe dxx + Vector 33 Occ=0.000000D+00 E= 4.279346D-01 - MO Center= 3.4D-16, 9.1D-15, 9.3D-15, r^2= 1.9D+00 + MO Center= 7.2D-15, 9.3D-14, -2.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.047503 1 Xe dxx 39 -0.579249 1 Xe dzz - 37 -0.468254 1 Xe dyy 28 0.359423 1 Xe dxx - 33 -0.198754 1 Xe dzz 31 -0.160669 1 Xe dyy - + 37 1.039951 1 Xe dyy 34 -0.642050 1 Xe dxx + 39 -0.397901 1 Xe dzz 31 0.356832 1 Xe dyy + 28 -0.220303 1 Xe dxx + Vector 34 Occ=0.000000D+00 E= 4.279346D-01 - MO Center= -3.3D-15, 2.5D-15, -4.4D-16, r^2= 1.9D+00 + MO Center= 5.9D-15, -2.2D-15, -5.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.779657 1 Xe dxy 29 0.610642 1 Xe dxy - 36 -0.367287 1 Xe dxz 23 -0.217998 1 Xe dxy - + 36 1.700635 1 Xe dxz 38 -0.641822 1 Xe dyz + 30 0.583528 1 Xe dxz 32 -0.220224 1 Xe dyz + 24 -0.208318 1 Xe dxz + Vector 35 Occ=0.000000D+00 E= 4.279346D-01 - MO Center= 1.9D-15, -1.7D-16, -8.6D-16, r^2= 1.9D+00 + MO Center= 2.8D-14, 7.3D-14, -1.6D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.779235 1 Xe dxz 30 0.610498 1 Xe dxz - 35 0.368499 1 Xe dxy 24 -0.217946 1 Xe dxz - + 38 1.700395 1 Xe dyz 36 0.641787 1 Xe dxz + 32 0.583446 1 Xe dyz 30 0.220212 1 Xe dxz + 26 -0.208289 1 Xe dyz + Vector 36 Occ=0.000000D+00 E= 4.279346D-01 - MO Center= 1.4D-17, -2.6D-16, 2.2D-16, r^2= 1.9D+00 + MO Center= 2.6D-14, 7.1D-14, -7.1D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.816437 1 Xe dyz 32 0.623262 1 Xe dyz - 26 -0.222503 1 Xe dyz - + 35 1.817477 1 Xe dxy 29 0.623619 1 Xe dxy + 23 -0.222631 1 Xe dxy + Vector 37 Occ=0.000000D+00 E= 1.282179D+00 - MO Center= -2.9D-15, -1.7D-16, -6.6D-15, r^2= 2.7D+00 + MO Center= 1.3D-12, 3.6D-12, -6.5D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.759394 1 Xe s 34 -2.735491 1 Xe dxx @@ -11333,22 +15178,125 @@ set dft:direct F 28 1.525292 1 Xe dxx 31 1.525292 1 Xe dyy 33 1.525292 1 Xe dzz 5 -1.401776 1 Xe s 4 1.296081 1 Xe s 2 -0.153288 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.58E-4 2.59E-4 2.61E-4 5.22E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.2 1.2 1.2 1.2 1.2 1.2 0.24 0.0 0.0 0.0 +dft:xcrho 40 51 55 6.80E-2 7.07E-2 7.60E-2 6.78E-2 7.01E-2 7.24E-2 1.32E-3 0.0 0.0 0.0 +dft:tabcd 40 51 55 9.90E-2 0.10 0.10 9.76E-2 1.00E-1 0.11 1.92E-3 0.0 0.0 0.0 +dft:ebf 40 51 55 4.70E-2 4.97E-2 5.30E-2 4.86E-2 5.01E-2 5.28E-2 9.59E-4 0.0 0.0 0.0 +dft:excf 40 51 55 2.70E-2 3.17E-2 3.70E-2 3.08E-2 3.28E-2 3.51E-2 6.38E-4 0.0 0.0 0.0 +dft:diag 6 6 6 2.00E-3 2.00E-3 2.00E-3 1.58E-3 1.58E-3 1.58E-3 2.63E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.03E-5 4.32E-5 4.60E-5 9.20E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 8.41E-4 8.42E-4 8.44E-4 1.69E-4 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.50E-3 2.00E-3 2.68E-3 2.69E-3 2.69E-3 5.38E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.2 1.2 1.2 1.2 1.2 1.2 0.24 0.0 0.0 0.0 +dft:dgemm 41 41 41 1.00E-3 1.50E-3 2.00E-3 2.46E-3 2.51E-3 2.53E-3 6.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.75E-3 6.00E-3 5.73E-3 5.76E-3 5.76E-3 5.76E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.85D+02 + with a timing overhead of 1.42D-04s - Task times cpu: 10.5s wall: 10.5s - - + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F T T F 0.000000 1.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -11366,12 +15314,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + VS98 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -11383,7 +15330,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11398,7 +15345,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11407,17 +15354,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 VS98 Exchange (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -11426,130 +15368,139 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 37.7 + Time prior to 1st pass: 37.7 - Time after variat. SCF: 391.7 - Time prior to 1st pass: 391.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.9328880647 -7.23D+03 2.24D-02 9.39D+00 393.9 - d= 0,ls=0.0,diis 2 -7233.9432999861 -1.04D-02 5.27D-03 4.09D-03 396.0 - d= 0,ls=0.0,diis 3 -7233.9435696810 -2.70D-04 2.21D-03 1.64D-03 398.2 - d= 0,ls=0.0,diis 4 -7233.9438088467 -2.39D-04 4.02D-05 4.65D-07 400.4 - d= 0,ls=0.0,diis 5 -7233.9438088703 -2.36D-08 6.74D-06 1.14D-08 402.6 + d= 0,ls=0.0,diis 1 -7233.9328880620 -7.23D+03 2.24D-02 9.39D+00 37.9 + d= 0,ls=0.0,diis 2 -7233.9432999834 -1.04D-02 5.27D-03 4.09D-03 38.0 + d= 0,ls=0.0,diis 3 -7233.9435696801 -2.70D-04 2.21D-03 1.64D-03 38.2 + d= 0,ls=0.0,diis 4 -7233.9438088457 -2.39D-04 4.02D-05 4.65D-07 38.3 + d= 0,ls=0.0,diis 5 -7233.9438088693 -2.36D-08 6.74D-06 1.14D-08 38.5 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7233.943808870289 - One electron energy = -9931.698357039510 - Coulomb energy = 2879.285989440317 - Exchange-Corr. energy = -181.531441271096 + Total DFT energy = -7233.943808869322 + One electron energy = -9931.698357010320 + Coulomb energy = 2879.285989411157 + Exchange-Corr. energy = -181.531441270159 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000033887 - Total iterative time = 10.9s - + Total iterative time = 0.8s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-5.133543D+00 - MO Center= 8.4D-16, -5.8D-17, 2.1D-16, r^2= 1.9D-01 + MO Center= 5.8D-17, -1.1D-15, 3.3D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.186808 1 Xe px 10 0.732110 1 Xe px - 7 -0.215056 1 Xe px - + 14 1.085593 1 Xe py 11 0.669673 1 Xe py + 15 -0.456942 1 Xe pz 12 -0.281876 1 Xe pz + 8 -0.196715 1 Xe py + Vector 18 Occ=2.000000D+00 E=-5.133543D+00 - MO Center= -1.4D-16, -3.6D-16, -1.6D-15, r^2= 1.9D-01 + MO Center= 5.8D-16, -1.6D-16, -2.9D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.186173 1 Xe pz 12 0.731718 1 Xe pz - 9 -0.214941 1 Xe pz - + 13 1.141551 1 Xe px 10 0.704193 1 Xe px + 14 0.246894 1 Xe py 15 0.213370 1 Xe pz + 7 -0.206855 1 Xe px 11 0.152302 1 Xe py + Vector 19 Occ=2.000000D+00 E=-2.311832D+00 - MO Center= -5.2D-16, -2.5D-16, 1.6D-16, r^2= 2.5D-01 + MO Center= -5.1D-17, 1.8D-17, 1.3D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.706072 1 Xe dxz 24 -0.683758 1 Xe dxz - 32 0.443458 1 Xe dyz 29 -0.370360 1 Xe dxy - 28 -0.257602 1 Xe dxx 31 0.226678 1 Xe dyy - 26 -0.177729 1 Xe dyz - + 32 1.752161 1 Xe dyz 26 -0.702229 1 Xe dyz + 30 0.612776 1 Xe dxz 24 -0.245588 1 Xe dxz + Vector 20 Occ=2.000000D+00 E=-2.311832D+00 - MO Center= -2.3D-16, 8.2D-16, -1.6D-17, r^2= 2.5D-01 + MO Center= 2.2D-17, 2.3D-18, -5.6D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.810048 1 Xe dyz 26 -0.725429 1 Xe dyz - 30 -0.428271 1 Xe dxz 24 0.171642 1 Xe dxz - + 29 1.683999 1 Xe dxy 30 -0.720772 1 Xe dxz + 23 -0.674911 1 Xe dxy 24 0.288870 1 Xe dxz + 28 -0.178613 1 Xe dxx + Vector 21 Occ=2.000000D+00 E=-2.311832D+00 - MO Center= -5.4D-16, 5.9D-16, 1.0D-16, r^2= 2.5D-01 + MO Center= 2.3D-16, 1.0D-16, -4.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.799434 1 Xe dxy 23 -0.721175 1 Xe dxy - 30 0.296279 1 Xe dxz 28 -0.201422 1 Xe dxx - 31 0.187665 1 Xe dyy - + 30 1.567998 1 Xe dxz 29 0.631690 1 Xe dxy + 24 -0.628420 1 Xe dxz 32 -0.619719 1 Xe dyz + 28 -0.258536 1 Xe dxx 23 -0.253168 1 Xe dxy + 26 0.248370 1 Xe dyz 31 0.228864 1 Xe dyy + Vector 22 Occ=2.000000D+00 E=-2.311832D+00 - MO Center= 5.7D-16, 8.1D-16, 2.4D-16, r^2= 2.5D-01 + MO Center= -2.4D-16, -9.4D-17, -1.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.945866 1 Xe dyy 28 -0.799388 1 Xe dxx - 30 -0.532721 1 Xe dxz 25 -0.379083 1 Xe dyy - 22 0.320378 1 Xe dxx 29 -0.288709 1 Xe dxy - 24 0.213503 1 Xe dxz - + 28 0.988649 1 Xe dxx 31 -0.708770 1 Xe dyy + 29 0.489040 1 Xe dxy 22 -0.396230 1 Xe dxx + 30 0.355030 1 Xe dxz 25 0.284060 1 Xe dyy + 33 -0.279879 1 Xe dzz 23 -0.195997 1 Xe dxy + Vector 23 Occ=2.000000D+00 E=-2.311832D+00 - MO Center= -1.4D-15, 2.3D-16, 1.4D-15, r^2= 2.5D-01 + MO Center= -9.0D-17, 1.9D-16, -8.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.066783 1 Xe dzz 28 -0.643640 1 Xe dxx - 27 -0.427544 1 Xe dzz 31 -0.423143 1 Xe dyy - 22 0.257957 1 Xe dxx 25 0.169587 1 Xe dyy - + 33 1.037631 1 Xe dzz 31 -0.764871 1 Xe dyy + 27 -0.415861 1 Xe dzz 25 0.306544 1 Xe dyy + 28 -0.272760 1 Xe dxx + Vector 24 Occ=2.000000D+00 E=-6.537785D-01 - MO Center= 1.1D-16, 7.5D-16, 2.3D-15, r^2= 1.2D+00 + MO Center= 7.0D-16, 1.1D-15, -3.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.703957 1 Xe s 5 0.666849 1 Xe s 6 -0.428117 1 Xe s 3 -0.289555 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-2.794619D-01 - MO Center= 3.3D-16, -4.7D-15, 3.0D-15, r^2= 1.7D+00 + MO Center= -1.1D-14, -4.8D-15, -1.2D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.937595 1 Xe py 14 0.559831 1 Xe py - 11 0.253690 1 Xe py 20 0.232779 1 Xe py - + 17 0.753750 1 Xe py 16 -0.524015 1 Xe px + 14 0.450058 1 Xe py 13 -0.312885 1 Xe px + 18 -0.222056 1 Xe pz 11 0.203946 1 Xe py + 20 0.187135 1 Xe py + Vector 26 Occ=2.000000D+00 E=-2.794619D-01 - MO Center= 5.5D-15, 2.9D-15, 7.4D-15, r^2= 1.7D+00 + MO Center= 2.9D-15, -7.4D-16, 8.3D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.905653 1 Xe px 13 0.540759 1 Xe px - 10 0.245047 1 Xe px 18 -0.245812 1 Xe pz - 19 0.224849 1 Xe px - + 16 0.728933 1 Xe px 17 0.565963 1 Xe py + 13 0.435240 1 Xe px 14 0.337932 1 Xe py + 18 0.200953 1 Xe pz 10 0.197231 1 Xe px + 19 0.180974 1 Xe px 11 0.153135 1 Xe py + Vector 27 Occ=2.000000D+00 E=-2.794619D-01 - MO Center= 1.5D-14, -1.5D-15, 1.0D-14, r^2= 1.7D+00 + MO Center= -2.1D-15, -1.8D-16, 4.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.909526 1 Xe pz 15 0.543071 1 Xe pz - 16 0.251502 1 Xe px 12 0.246095 1 Xe pz - 21 0.225810 1 Xe pz 13 0.150170 1 Xe px - + 18 0.895739 1 Xe pz 15 0.534839 1 Xe pz + 16 -0.293436 1 Xe px 12 0.242365 1 Xe pz + 21 0.222387 1 Xe pz 13 -0.175209 1 Xe px + Vector 28 Occ=0.000000D+00 E= 2.126273D-01 - MO Center= 6.0D-13, -8.9D-13, 1.6D-13, r^2= 4.1D+00 + MO Center= 3.7D-14, 1.2D-13, 7.2D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.788407 1 Xe s 5 1.753788 1 Xe s @@ -11557,81 +15508,85 @@ set dft:direct F 39 -1.157241 1 Xe dzz 4 0.769191 1 Xe s 28 0.654795 1 Xe dxx 31 0.654795 1 Xe dyy 33 0.654795 1 Xe dzz 3 -0.392830 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.467323D-01 - MO Center= -5.1D-13, 9.4D-13, -7.2D-14, r^2= 5.0D+00 + MO Center= -4.5D-14, 7.8D-15, -6.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.162132 1 Xe py 17 -1.053830 1 Xe py - 19 -0.639968 1 Xe px 16 0.580328 1 Xe px - 14 -0.425886 1 Xe py 13 0.234529 1 Xe px - 21 -0.185920 1 Xe pz 11 -0.182855 1 Xe py - 18 0.168593 1 Xe pz - + 21 1.080953 1 Xe pz 18 -0.980216 1 Xe pz + 19 0.712631 1 Xe px 16 -0.646220 1 Xe px + 15 -0.396136 1 Xe pz 20 -0.344053 1 Xe py + 17 0.311990 1 Xe py 13 -0.261158 1 Xe px + 12 -0.170082 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 2.467323D-01 - MO Center= -2.9D-14, -3.1D-14, -4.9D-14, r^2= 5.0D+00 + MO Center= -4.8D-17, 8.3D-15, -7.6D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.875330 1 Xe pz 19 0.822651 1 Xe px - 18 -0.793756 1 Xe pz 16 -0.745987 1 Xe px - 20 0.593058 1 Xe py 17 -0.537790 1 Xe py - 15 -0.320781 1 Xe pz 13 -0.301476 1 Xe px - 14 -0.217338 1 Xe py - + 19 1.134372 1 Xe px 16 -1.028657 1 Xe px + 21 -0.677018 1 Xe pz 18 0.613926 1 Xe pz + 13 -0.415712 1 Xe px 15 0.248106 1 Xe pz + 20 0.222536 1 Xe py 17 -0.201797 1 Xe py + 10 -0.178487 1 Xe px + Vector 31 Occ=0.000000D+00 E= 2.467323D-01 - MO Center= -5.0D-14, -5.4D-15, 6.7D-14, r^2= 5.0D+00 + MO Center= -2.2D-15, -1.3D-13, -2.6D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.996949 1 Xe pz 18 -0.904041 1 Xe pz - 19 -0.841642 1 Xe px 16 0.763207 1 Xe px - 15 -0.365351 1 Xe pz 13 0.308436 1 Xe px - 20 -0.303986 1 Xe py 17 0.275657 1 Xe py - 12 -0.156864 1 Xe pz - + 20 1.275453 1 Xe py 17 -1.156591 1 Xe py + 14 -0.467414 1 Xe py 21 0.409710 1 Xe pz + 18 -0.371529 1 Xe pz 11 -0.200685 1 Xe py + 15 -0.150146 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 3.199041D-01 - MO Center= -8.3D-15, -3.9D-15, -1.4D-16, r^2= 1.9D+00 + MO Center= -5.0D-15, 8.4D-15, -2.0D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.978566 1 Xe dxx 38 -0.595849 1 Xe dyz - 39 -0.503277 1 Xe dzz 37 -0.475289 1 Xe dyy - 28 0.334883 1 Xe dxx 36 -0.221557 1 Xe dxz - 32 -0.203910 1 Xe dyz 33 -0.172230 1 Xe dzz - 31 -0.162653 1 Xe dyy 35 0.162814 1 Xe dxy - + 38 1.350127 1 Xe dyz 39 0.584393 1 Xe dzz + 32 0.462038 1 Xe dyz 36 0.464195 1 Xe dxz + 35 -0.427712 1 Xe dxy 34 -0.413010 1 Xe dxx + 33 0.199990 1 Xe dzz 37 -0.171383 1 Xe dyy + 26 -0.164726 1 Xe dyz 30 0.158856 1 Xe dxz + Vector 33 Occ=0.000000D+00 E= 3.199041D-01 - MO Center= -5.9D-15, -4.5D-15, 2.8D-15, r^2= 1.9D+00 + MO Center= 2.2D-15, -1.5D-16, 4.5D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.644705 1 Xe dyz 32 0.562848 1 Xe dyz - 36 0.441228 1 Xe dxz 34 0.360919 1 Xe dxx - 39 -0.209010 1 Xe dzz 26 -0.200666 1 Xe dyz - 37 -0.151909 1 Xe dyy 30 0.150996 1 Xe dxz - + 38 -1.130679 1 Xe dyz 36 1.069164 1 Xe dxz + 39 0.514456 1 Xe dzz 32 -0.386939 1 Xe dyz + 30 0.365887 1 Xe dxz 35 -0.297710 1 Xe dxy + 34 -0.259281 1 Xe dxx 37 -0.255176 1 Xe dyy + 33 0.176056 1 Xe dzz + Vector 34 Occ=0.000000D+00 E= 3.199041D-01 - MO Center= -4.3D-15, -7.9D-15, -1.3D-13, r^2= 1.9D+00 + MO Center= 1.1D-15, -2.8D-15, -1.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.700983 1 Xe dxz 30 0.582107 1 Xe dxz - 38 -0.489692 1 Xe dyz 35 0.380883 1 Xe dxy - 24 -0.207533 1 Xe dxz 32 -0.167581 1 Xe dyz - + 37 1.001093 1 Xe dyy 34 -0.702602 1 Xe dxx + 31 0.342592 1 Xe dyy 39 -0.298491 1 Xe dzz + 36 0.270880 1 Xe dxz 28 -0.240443 1 Xe dxx + 35 -0.232153 1 Xe dxy + Vector 35 Occ=0.000000D+00 E= 3.199041D-01 - MO Center= -3.5D-16, -8.8D-15, -2.9D-15, r^2= 1.9D+00 + MO Center= 2.9D-14, -7.1D-15, -5.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.920026 1 Xe dyy 39 -0.885709 1 Xe dzz - 31 0.314849 1 Xe dyy 33 -0.303106 1 Xe dzz - 36 -0.185519 1 Xe dxz - + 36 1.012556 1 Xe dxz 35 -0.811768 1 Xe dxy + 39 -0.626828 1 Xe dzz 34 0.606224 1 Xe dxx + 30 0.346515 1 Xe dxz 38 0.313465 1 Xe dyz + 29 -0.277802 1 Xe dxy 33 -0.214512 1 Xe dzz + 28 0.207461 1 Xe dxx + Vector 36 Occ=0.000000D+00 E= 3.199041D-01 - MO Center= -7.0D-15, 7.5D-15, -1.5D-15, r^2= 1.9D+00 + MO Center= -7.5D-15, 4.8D-15, 1.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.765409 1 Xe dxy 29 0.604155 1 Xe dxy - 36 -0.364221 1 Xe dxz 23 -0.215393 1 Xe dxy - + 35 1.523075 1 Xe dxy 36 0.920302 1 Xe dxz + 29 0.521224 1 Xe dxy 30 0.314944 1 Xe dxz + 38 0.312405 1 Xe dyz 23 -0.185827 1 Xe dxy + Vector 37 Occ=0.000000D+00 E= 1.225393D+00 - MO Center= -2.7D-15, 3.5D-15, 1.8D-17, r^2= 2.9D+00 + MO Center= -1.6D-16, -4.8D-16, 9.9D-17, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.919357 1 Xe s 34 -2.750147 1 Xe dxx @@ -11639,22 +15594,126 @@ set dft:direct F 28 1.416180 1 Xe dxx 31 1.416180 1 Xe dyy 33 1.416180 1 Xe dzz 5 -1.217816 1 Xe s 4 1.077413 1 Xe s 2 -0.157657 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.58E-4 2.60E-4 2.62E-4 5.24E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.75 0.76 0.76 0.76 0.76 0.76 0.15 0.0 0.0 0.0 +dft:xcrho 50 51 55 0.15 0.16 0.17 0.16 0.16 0.17 3.09E-3 0.0 0.0 0.0 +dft:tabcd 50 51 55 0.10 0.11 0.12 0.10 0.11 0.11 2.06E-3 0.0 0.0 0.0 +dft:ebf 50 51 55 5.00E-2 5.22E-2 5.50E-2 4.86E-2 5.01E-2 5.25E-2 9.55E-4 0.0 0.0 0.0 +dft:excf 50 51 55 3.00E-3 4.25E-3 6.00E-3 4.90E-3 5.28E-3 5.63E-3 1.02E-4 0.0 0.0 0.0 +dft:diag 6 6 6 1.00E-3 1.75E-3 2.00E-3 1.54E-3 1.54E-3 1.54E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.05E-5 4.31E-5 4.63E-5 9.25E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 8.30E-4 8.31E-4 8.32E-4 1.66E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.67E-3 2.67E-3 2.67E-3 5.35E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.75 0.76 0.76 0.76 0.76 0.76 0.15 0.0 0.0 0.0 +dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 2.45E-3 2.50E-3 2.52E-3 6.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.25E-3 6.00E-3 6.22E-3 6.24E-3 6.25E-3 6.25E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.91 0.93 0.94 0.94 0.94 0.94 0.94 0.0 0.0 0.0 +dft:total 1 1 1 0.94 0.96 0.97 0.97 0.97 0.97 0.97 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.85D+02 + with a timing overhead of 1.14D-04s - Task times cpu: 12.8s wall: 12.8s - - + Task times cpu: 1.0s wall: 1.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 T F F F F 1.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -11672,12 +15731,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN I Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -11689,7 +15748,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11704,7 +15763,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11713,18 +15772,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN1 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -11733,127 +15786,137 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 38.7 + Time prior to 1st pass: 38.7 - Time after variat. SCF: 404.4 - Time prior to 1st pass: 404.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7236.4627227182 -7.24D+03 5.77D-03 1.01D-02 406.8 - d= 0,ls=0.0,diis 2 -7236.4638702299 -1.15D-03 8.72D-04 5.28D-04 409.2 - d= 0,ls=0.0,diis 3 -7236.4639063268 -3.61D-05 1.49D-04 2.80D-06 411.5 - d= 0,ls=0.0,diis 4 -7236.4639066961 -3.69D-07 1.10D-05 1.61D-08 413.9 - d= 0,ls=0.0,diis 5 -7236.4639066984 -2.33D-09 6.22D-07 1.10D-10 416.2 + d= 0,ls=0.0,diis 1 -7236.4627224681 -7.24D+03 5.77D-03 1.01D-02 38.8 + d= 0,ls=0.0,diis 2 -7236.4638700234 -1.15D-03 8.72D-04 5.28D-04 38.9 + d= 0,ls=0.0,diis 3 -7236.4639063268 -3.63D-05 1.49D-04 2.80D-06 39.0 + d= 0,ls=0.0,diis 4 -7236.4639066956 -3.69D-07 1.10D-05 1.61D-08 39.1 + d= 0,ls=0.0,diis 5 -7236.4639066980 -2.33D-09 6.21D-07 1.10D-10 39.3 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7236.463906698415 - One electron energy = -9932.496481532628 - Coulomb energy = 2880.160712160682 - Exchange-Corr. energy = -184.128137326469 + Total DFT energy = -7236.463906697963 + One electron energy = -9932.496481944470 + Coulomb energy = 2880.160712587272 + Exchange-Corr. energy = -184.128137340765 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000032108 - Total iterative time = 11.8s - + Total iterative time = 0.6s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-6.079209D+00 - MO Center= 2.2D-16, 4.4D-16, -4.1D-16, r^2= 1.9D-01 + MO Center= -7.4D-16, -4.6D-16, 1.1D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.015795 1 Xe py 11 0.621962 1 Xe py - 13 -0.503302 1 Xe px 15 0.365342 1 Xe pz - 10 -0.308168 1 Xe px 12 0.223696 1 Xe pz - 8 -0.182066 1 Xe py - + 13 0.839037 1 Xe px 14 -0.842379 1 Xe py + 10 0.513735 1 Xe px 11 -0.515781 1 Xe py + 7 -0.150385 1 Xe px 8 0.150984 1 Xe py + Vector 18 Occ=2.000000D+00 E=-6.079209D+00 - MO Center= -8.0D-16, 7.6D-16, 8.2D-16, r^2= 1.9D-01 + MO Center= 5.9D-16, 1.0D-15, 3.0D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.114172 1 Xe pz 12 0.682198 1 Xe pz - 14 -0.419331 1 Xe py 11 -0.256753 1 Xe py - 9 -0.199699 1 Xe pz - + 13 0.844169 1 Xe px 14 0.840210 1 Xe py + 10 0.516878 1 Xe px 11 0.514453 1 Xe py + 7 -0.151305 1 Xe px 8 -0.150595 1 Xe py + Vector 19 Occ=2.000000D+00 E=-2.843629D+00 - MO Center= 1.3D-15, 1.2D-17, -9.0D-17, r^2= 2.5D-01 + MO Center= 4.0D-16, -3.9D-16, 1.8D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.865353 1 Xe dxz 24 -0.741746 1 Xe dxz - + 33 0.943227 1 Xe dzz 29 0.898426 1 Xe dxy + 28 -0.475198 1 Xe dxx 31 -0.468029 1 Xe dyy + 27 -0.375069 1 Xe dzz 23 -0.357253 1 Xe dxy + 22 0.188960 1 Xe dxx 25 0.186109 1 Xe dyy + Vector 20 Occ=2.000000D+00 E=-2.843629D+00 - MO Center= -4.0D-16, 9.5D-17, -1.1D-17, r^2= 2.5D-01 + MO Center= 1.3D-16, -1.3D-16, -4.9D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.865824 1 Xe dxy 23 -0.741934 1 Xe dxy - + 30 1.318577 1 Xe dxz 32 -1.318173 1 Xe dyz + 24 -0.524324 1 Xe dxz 26 0.524163 1 Xe dyz + Vector 21 Occ=2.000000D+00 E=-2.843629D+00 - MO Center= 1.4D-17, -1.4D-16, 4.2D-16, r^2= 2.5D-01 + MO Center= 9.0D-16, 9.0D-16, -5.5D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.838735 1 Xe dyz 26 -0.731162 1 Xe dyz - 31 -0.189563 1 Xe dyy - + 30 1.320907 1 Xe dxz 32 1.320901 1 Xe dyz + 24 -0.525250 1 Xe dxz 26 -0.525248 1 Xe dyz + Vector 22 Occ=2.000000D+00 E=-2.843629D+00 - MO Center= -2.5D-16, -6.5D-16, -9.7D-16, r^2= 2.5D-01 + MO Center= 5.5D-16, 5.4D-16, -5.9D-19, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.056089 1 Xe dyy 28 -0.624449 1 Xe dxx - 33 -0.431640 1 Xe dzz 25 -0.419947 1 Xe dyy - 32 0.323398 1 Xe dyz 22 0.248308 1 Xe dxx - 27 0.171639 1 Xe dzz - + 28 0.932847 1 Xe dxx 31 -0.935337 1 Xe dyy + 22 -0.370941 1 Xe dxx 25 0.371931 1 Xe dyy + Vector 23 Occ=2.000000D+00 E=-2.843629D+00 - MO Center= 1.3D-16, -9.2D-18, -3.1D-16, r^2= 2.5D-01 + MO Center= 1.1D-15, 1.2D-15, 1.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.982696 1 Xe dzz 28 -0.875450 1 Xe dxx - 27 -0.390763 1 Xe dzz 22 0.348117 1 Xe dxx - + 29 1.637131 1 Xe dxy 23 -0.650995 1 Xe dxy + 33 -0.519531 1 Xe dzz 31 0.261558 1 Xe dyy + 28 0.257973 1 Xe dxx 27 0.206588 1 Xe dzz + Vector 24 Occ=2.000000D+00 E=-9.963876D-01 - MO Center= -2.4D-15, -7.8D-16, -2.1D-15, r^2= 1.2D+00 + MO Center= -7.8D-15, -7.4D-15, 2.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.696801 1 Xe s 4 0.522465 1 Xe s 6 -0.473636 1 Xe s 3 -0.275084 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-5.048812D-01 - MO Center= 4.8D-15, -4.1D-15, -2.4D-16, r^2= 1.7D+00 + MO Center= -5.0D-15, 5.2D-16, -9.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.915608 1 Xe px 13 0.541106 1 Xe px - 17 -0.253881 1 Xe py 10 0.242729 1 Xe px - 19 0.219913 1 Xe px 14 -0.150039 1 Xe py - + 18 0.858988 1 Xe pz 15 0.507645 1 Xe pz + 16 0.339464 1 Xe px 12 0.227719 1 Xe pz + 17 -0.222929 1 Xe py 21 0.206313 1 Xe pz + 13 0.200617 1 Xe px + Vector 26 Occ=2.000000D+00 E=-5.048812D-01 - MO Center= -3.1D-15, -2.0D-15, -1.9D-15, r^2= 1.7D+00 + MO Center= 6.6D-15, -3.7D-14, -1.1D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.915009 1 Xe py 14 0.540752 1 Xe py - 16 0.253698 1 Xe px 11 0.242570 1 Xe py - 20 0.219769 1 Xe py - + 17 0.856205 1 Xe py 14 0.506000 1 Xe py + 18 0.323170 1 Xe pz 16 -0.255477 1 Xe px + 11 0.226981 1 Xe py 20 0.205645 1 Xe py + 15 0.190987 1 Xe pz 13 -0.150982 1 Xe px + Vector 27 Occ=2.000000D+00 E=-5.048812D-01 - MO Center= 7.2D-16, 1.6D-15, 1.8D-15, r^2= 1.7D+00 + MO Center= -8.3D-14, -3.4D-14, 2.7D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.949528 1 Xe pz 15 0.561152 1 Xe pz - 12 0.251721 1 Xe pz 21 0.228060 1 Xe pz - + 16 0.849876 1 Xe px 13 0.502260 1 Xe px + 17 0.346424 1 Xe py 18 -0.245957 1 Xe pz + 10 0.225303 1 Xe px 14 0.204730 1 Xe py + 19 0.204125 1 Xe px + Vector 28 Occ=0.000000D+00 E= 2.625561D-01 - MO Center= -1.9D-14, -9.5D-15, -7.0D-16, r^2= 4.3D+00 + MO Center= -1.7D-11, -1.7D-11, 3.3D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.155054 1 Xe s 5 1.709561 1 Xe s @@ -11861,77 +15924,75 @@ set dft:direct F 39 -1.329296 1 Xe dzz 4 0.762148 1 Xe s 28 0.704120 1 Xe dxx 31 0.704120 1 Xe dyy 33 0.704120 1 Xe dzz 3 -0.386473 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 3.040506D-01 - MO Center= 1.9D-14, 2.3D-14, 2.1D-15, r^2= 5.0D+00 + MO Center= -3.9D-15, -4.2D-15, -3.4D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.080847 1 Xe px 16 -0.975746 1 Xe px - 20 0.786277 1 Xe py 17 -0.709819 1 Xe py - 13 -0.391033 1 Xe px 14 -0.284462 1 Xe py - 10 -0.166228 1 Xe px - + 21 1.340727 1 Xe pz 18 -1.210355 1 Xe pz + 15 -0.485053 1 Xe pz 12 -0.206196 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 3.040506D-01 - MO Center= 9.6D-15, -7.9D-16, -2.3D-16, r^2= 5.0D+00 + MO Center= -2.2D-14, 1.2D-14, -5.3D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.083757 1 Xe py 17 -0.978373 1 Xe py - 19 -0.789279 1 Xe px 16 0.712530 1 Xe px - 14 -0.392086 1 Xe py 13 0.285548 1 Xe px - 11 -0.166676 1 Xe py - + 19 0.948027 1 Xe px 20 -0.948048 1 Xe py + 16 -0.855841 1 Xe px 17 0.855860 1 Xe py + 13 -0.342980 1 Xe px 14 0.342988 1 Xe py + Vector 31 Occ=0.000000D+00 E= 3.040506D-01 - MO Center= 2.1D-15, 3.0D-15, -9.1D-15, r^2= 5.0D+00 + MO Center= 1.7D-11, 1.7D-11, -4.2D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.336555 1 Xe pz 18 -1.206589 1 Xe pz - 15 -0.483543 1 Xe pz 12 -0.205555 1 Xe pz - + 19 0.948054 1 Xe px 20 0.948033 1 Xe py + 16 -0.855866 1 Xe px 17 -0.855847 1 Xe py + 13 -0.342990 1 Xe px 14 -0.342983 1 Xe py + Vector 32 Occ=0.000000D+00 E= 4.332285D-01 - MO Center= 8.7D-16, 1.7D-15, -2.1D-16, r^2= 1.9D+00 + MO Center= 1.2D-15, -1.3D-15, 1.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.268751 1 Xe dxz 35 -0.980408 1 Xe dxy - 38 0.851860 1 Xe dyz 30 0.429544 1 Xe dxz - 29 -0.331923 1 Xe dxy 32 0.288402 1 Xe dyz - 24 -0.151915 1 Xe dxz - + 39 0.863426 1 Xe dzz 35 0.817122 1 Xe dxy + 38 0.451433 1 Xe dyz 36 -0.442928 1 Xe dxz + 34 -0.440410 1 Xe dxx 37 -0.423016 1 Xe dyy + 33 0.292318 1 Xe dzz 29 0.276642 1 Xe dxy + 32 0.152836 1 Xe dyz + Vector 33 Occ=0.000000D+00 E= 4.332285D-01 - MO Center= -1.1D-14, -5.9D-15, -1.0D-15, r^2= 1.9D+00 + MO Center= 3.4D-15, -3.3D-15, -4.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.490929 1 Xe dxy 38 0.868677 1 Xe dyz - 36 0.562504 1 Xe dxz 29 0.504763 1 Xe dxy - 32 0.294096 1 Xe dyz 30 0.190439 1 Xe dxz - 23 -0.178518 1 Xe dxy - + 38 -1.223621 1 Xe dyz 36 1.185198 1 Xe dxz + 32 -0.414264 1 Xe dyz 30 0.401256 1 Xe dxz + 39 0.321698 1 Xe dzz 35 0.297394 1 Xe dxy + 34 -0.190959 1 Xe dxx + Vector 34 Occ=0.000000D+00 E= 4.332285D-01 - MO Center= -2.0D-15, 8.7D-16, 3.9D-15, r^2= 1.9D+00 + MO Center= 6.2D-15, 5.9D-15, -1.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.338897 1 Xe dyz 36 -1.148085 1 Xe dxz - 32 0.453292 1 Xe dyz 30 -0.388691 1 Xe dxz - 35 -0.331802 1 Xe dxy 39 0.165678 1 Xe dzz - 26 -0.160314 1 Xe dyz - + 36 1.298449 1 Xe dxz 38 1.264897 1 Xe dyz + 30 0.439598 1 Xe dxz 32 0.428239 1 Xe dyz + 24 -0.155471 1 Xe dxz 26 -0.151454 1 Xe dyz + Vector 35 Occ=0.000000D+00 E= 4.332285D-01 - MO Center= 2.2D-15, -4.2D-15, 1.0D-14, r^2= 1.9D+00 + MO Center= 5.4D-15, 1.4D-15, 4.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.986711 1 Xe dzz 37 -0.763870 1 Xe dyy - 33 0.334057 1 Xe dzz 31 -0.258613 1 Xe dyy - 36 0.242794 1 Xe dxz 34 -0.222841 1 Xe dxx - + 37 -0.915870 1 Xe dyy 34 0.895757 1 Xe dxx + 31 -0.310074 1 Xe dyy 28 0.303264 1 Xe dxx + Vector 36 Occ=0.000000D+00 E= 4.332285D-01 - MO Center= -9.9D-16, -3.0D-15, -2.8D-15, r^2= 1.9D+00 + MO Center= 8.9D-15, 6.7D-15, 2.6D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.022709 1 Xe dxx 37 -0.708539 1 Xe dyy - 28 0.346244 1 Xe dxx 39 -0.314169 1 Xe dzz - 31 -0.239880 1 Xe dyy - + 35 1.596290 1 Xe dxy 29 0.540434 1 Xe dxy + 39 -0.502091 1 Xe dzz 34 0.253066 1 Xe dxx + 37 0.249025 1 Xe dyy 23 -0.191134 1 Xe dxy + 33 -0.169986 1 Xe dzz + Vector 37 Occ=0.000000D+00 E= 1.353776D+00 - MO Center= -1.1D-16, -1.0D-16, -2.1D-16, r^2= 2.7D+00 + MO Center= 2.8D-13, 2.8D-13, 9.9D-17, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.715139 1 Xe s 34 -2.750435 1 Xe dxx @@ -11939,22 +16000,126 @@ set dft:direct F 28 1.664443 1 Xe dxx 31 1.664443 1 Xe dyy 33 1.664443 1 Xe dzz 4 1.560346 1 Xe s 5 -1.559727 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.61E-4 2.62E-4 2.64E-4 5.27E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.16 0.16 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.56 0.56 0.56 0.56 0.56 0.56 0.11 0.0 0.0 0.0 +dft:xcrho 40 51 70 2.00E-2 2.40E-2 2.80E-2 2.55E-2 2.64E-2 2.76E-2 3.94E-4 0.0 0.0 0.0 +dft:tabcd 40 50 70 1.70E-2 2.00E-2 2.50E-2 1.93E-2 2.01E-2 2.10E-2 3.00E-4 0.0 0.0 0.0 +dft:ebf 40 51 70 1.50E-2 1.67E-2 1.90E-2 1.48E-2 1.54E-2 1.61E-2 2.30E-4 0.0 0.0 0.0 +dft:excf 40 50 70 7.00E-3 1.00E-2 1.30E-2 8.92E-3 9.23E-3 9.60E-3 1.37E-4 0.0 0.0 0.0 +dft:diag 6 6 6 2.00E-3 2.75E-3 3.00E-3 1.55E-3 1.55E-3 1.56E-3 2.59E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.93E-5 4.20E-5 4.41E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 8.39E-4 8.40E-4 8.43E-4 1.69E-4 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 2.69E-3 2.69E-3 2.70E-3 5.39E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.56 0.56 0.56 0.56 0.56 0.56 0.11 0.0 0.0 0.0 +dft:dgemm 41 41 41 1.00E-3 1.75E-3 2.00E-3 2.45E-3 2.51E-3 2.53E-3 6.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 6.00E-3 5.88E-3 5.90E-3 5.91E-3 5.91E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.72 0.73 0.74 0.75 0.75 0.75 0.75 0.0 0.0 0.0 +dft:total 1 1 1 0.75 0.76 0.77 0.78 0.78 0.78 0.78 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.83D+02 + with a timing overhead of 1.70D-04s - Task times cpu: 13.7s wall: 13.7s - - + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 1.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -11972,12 +16137,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN I RPA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -11989,7 +16154,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12004,7 +16169,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12013,18 +16178,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN1RPA Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -12033,126 +16192,137 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 39.5 + Time prior to 1st pass: 39.5 - Time after variat. SCF: 418.1 - Time prior to 1st pass: 418.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7237.6094660265 -7.24D+03 6.34D-03 1.15D-02 420.5 - d= 0,ls=0.0,diis 2 -7237.6108753874 -1.41D-03 9.45D-04 6.36D-04 422.8 - d= 0,ls=0.0,diis 3 -7237.6109184345 -4.30D-05 1.69D-04 3.95D-06 425.2 - d= 0,ls=0.0,diis 4 -7237.6109189448 -5.10D-07 1.17D-05 1.91D-08 427.5 - d= 0,ls=0.0,diis 5 -7237.6109189477 -2.90D-09 7.62D-07 1.61D-10 429.9 + d= 0,ls=0.0,diis 1 -7237.6094654054 -7.24D+03 6.34D-03 1.15D-02 39.6 + d= 0,ls=0.0,diis 2 -7237.6108748832 -1.41D-03 9.45D-04 6.36D-04 39.7 + d= 0,ls=0.0,diis 3 -7237.6109184355 -4.36D-05 1.69D-04 3.95D-06 39.8 + d= 0,ls=0.0,diis 4 -7237.6109189443 -5.09D-07 1.18D-05 1.90D-08 39.9 + d= 0,ls=0.0,diis 5 -7237.6109189472 -2.89D-09 7.61D-07 1.61D-10 40.0 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7237.610918947653 - One electron energy = -9932.666633716817 - Coulomb energy = 2880.335868616662 - Exchange-Corr. energy = -185.280153847497 + Total DFT energy = -7237.610918947180 + One electron energy = -9932.666634715062 + Coulomb energy = 2880.335869649115 + Exchange-Corr. energy = -185.280153881231 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000031505 - Total iterative time = 11.8s - + Total iterative time = 0.6s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-6.097567D+00 - MO Center= 5.9D-16, -2.0D-16, 2.0D-16, r^2= 1.9D-01 + MO Center= -2.2D-15, 2.0D-15, -4.3D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.173892 1 Xe px 10 0.718756 1 Xe px - 7 -0.210400 1 Xe px 14 0.168752 1 Xe py - + 13 0.840576 1 Xe px 14 0.843863 1 Xe py + 10 0.514672 1 Xe px 11 0.516684 1 Xe py + 7 -0.150659 1 Xe px 8 -0.151248 1 Xe py + Vector 18 Occ=2.000000D+00 E=-6.097567D+00 - MO Center= -4.2D-16, 3.5D-16, -4.8D-17, r^2= 1.9D-01 + MO Center= 1.9D-15, -1.3D-15, 7.0D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.179012 1 Xe py 11 0.721891 1 Xe py - 8 -0.211317 1 Xe py 13 -0.169074 1 Xe px - + 13 0.843864 1 Xe px 14 -0.840573 1 Xe py + 10 0.516685 1 Xe px 11 -0.514670 1 Xe py + 7 -0.151248 1 Xe px 8 0.150658 1 Xe py + Vector 19 Occ=2.000000D+00 E=-2.861878D+00 - MO Center= 5.6D-16, 4.2D-17, -3.2D-16, r^2= 2.5D-01 + MO Center= -7.3D-17, -5.7D-17, 2.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.862141 1 Xe dxz 24 -0.740460 1 Xe dxz - + 33 -0.942563 1 Xe dzz 29 0.901462 1 Xe dxy + 28 0.471832 1 Xe dxx 31 0.470731 1 Xe dyy + 27 0.374800 1 Xe dzz 23 -0.358457 1 Xe dxy + 22 -0.187619 1 Xe dxx 25 -0.187181 1 Xe dyy + Vector 20 Occ=2.000000D+00 E=-2.861878D+00 - MO Center= 2.3D-16, 1.5D-16, 1.7D-17, r^2= 2.5D-01 + MO Center= 1.2D-16, 1.2D-16, 7.5D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.864545 1 Xe dxy 23 -0.741416 1 Xe dxy - + 30 1.323878 1 Xe dxz 32 1.313490 1 Xe dyz + 24 -0.526426 1 Xe dxz 26 -0.522295 1 Xe dyz + Vector 21 Occ=2.000000D+00 E=-2.861878D+00 - MO Center= -1.9D-17, 3.1D-16, -9.6D-17, r^2= 2.5D-01 + MO Center= 2.0D-15, -2.0D-15, -4.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.860356 1 Xe dyz 26 -0.739750 1 Xe dyz - + 32 -1.326239 1 Xe dyz 30 1.315890 1 Xe dxz + 26 0.527365 1 Xe dyz 24 -0.523249 1 Xe dxz + Vector 22 Occ=2.000000D+00 E=-2.861878D+00 - MO Center= 1.8D-16, 3.0D-16, -4.5D-18, r^2= 2.5D-01 + MO Center= 1.9D-15, -2.4D-15, -5.7D-19, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.943966 1 Xe dxx 31 -0.923212 1 Xe dyy - 22 -0.375358 1 Xe dxx 25 0.367105 1 Xe dyy - + 28 0.932841 1 Xe dxx 31 -0.935438 1 Xe dyy + 22 -0.370934 1 Xe dxx 25 0.371967 1 Xe dyy + Vector 23 Occ=2.000000D+00 E=-2.861878D+00 - MO Center= 1.6D-16, 5.4D-17, -3.0D-16, r^2= 2.5D-01 + MO Center= 3.4D-15, -3.3D-15, 7.2D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.078462 1 Xe dzz 31 -0.557100 1 Xe dyy - 28 -0.521361 1 Xe dxx 27 -0.428838 1 Xe dzz - 25 0.221525 1 Xe dyy 22 0.207314 1 Xe dxx - + 29 1.635562 1 Xe dxy 23 -0.650363 1 Xe dxy + 33 0.521372 1 Xe dzz 28 -0.264317 1 Xe dxx + 31 -0.257055 1 Xe dyy 27 -0.207318 1 Xe dzz + Vector 24 Occ=2.000000D+00 E=-1.014434D+00 - MO Center= 4.5D-16, -7.5D-15, 1.0D-15, r^2= 1.2D+00 + MO Center= -1.7D-14, 1.7D-14, -5.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.697804 1 Xe s 4 0.523103 1 Xe s 6 -0.470548 1 Xe s 3 -0.275316 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-5.226354D-01 - MO Center= 6.5D-16, -5.7D-16, 1.3D-15, r^2= 1.7D+00 + MO Center= -1.0D-14, -6.5D-16, 1.1D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.738188 1 Xe pz 17 0.598282 1 Xe py - 15 0.435947 1 Xe pz 14 0.353324 1 Xe py - 12 0.195538 1 Xe pz 21 0.175271 1 Xe pz - 11 0.158479 1 Xe py - + 18 0.772271 1 Xe pz 15 0.456075 1 Xe pz + 16 -0.419136 1 Xe px 17 -0.366615 1 Xe py + 13 -0.247527 1 Xe px 14 -0.216510 1 Xe py + 12 0.204567 1 Xe pz 21 0.183363 1 Xe pz + Vector 26 Occ=2.000000D+00 E=-5.226354D-01 - MO Center= -2.3D-15, 4.5D-15, 3.8D-16, r^2= 1.7D+00 + MO Center= 1.2D-15, 1.8D-14, 1.2D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.862227 1 Xe px 13 0.509200 1 Xe px - 18 0.294329 1 Xe pz 17 -0.276439 1 Xe py - 10 0.228395 1 Xe px 19 0.204722 1 Xe px - 15 0.173820 1 Xe pz 14 -0.163255 1 Xe py - + 17 0.586819 1 Xe py 18 0.553220 1 Xe pz + 16 0.506039 1 Xe px 14 0.346554 1 Xe py + 15 0.326712 1 Xe pz 13 0.298848 1 Xe px + 11 0.155442 1 Xe py + Vector 27 Occ=2.000000D+00 E=-5.226354D-01 - MO Center= 4.1D-15, 1.2D-15, -1.0D-15, r^2= 1.7D+00 + MO Center= -2.3D-13, 2.2D-13, -2.3D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.687113 1 Xe py 18 -0.524340 1 Xe pz - 14 0.405784 1 Xe py 16 0.399284 1 Xe px - 15 -0.309656 1 Xe pz 13 0.235802 1 Xe px - 11 0.182009 1 Xe py 20 0.163144 1 Xe py - + 16 0.689009 1 Xe px 17 -0.654004 1 Xe py + 13 0.406904 1 Xe px 14 -0.386231 1 Xe py + 10 0.182511 1 Xe px 11 -0.173239 1 Xe py + 19 0.163594 1 Xe px 20 -0.155283 1 Xe py + Vector 28 Occ=0.000000D+00 E= 2.466242D-01 - MO Center= 3.1D-14, -1.7D-13, -1.4D-13, r^2= 4.3D+00 + MO Center= -5.2D-11, 5.2D-11, -8.5D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.149691 1 Xe s 5 1.711054 1 Xe s @@ -12160,82 +16330,75 @@ set dft:direct F 39 -1.326524 1 Xe dzz 4 0.759201 1 Xe s 28 0.701951 1 Xe dxx 31 0.701951 1 Xe dyy 33 0.701951 1 Xe dzz 3 -0.386341 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.886280D-01 - MO Center= 1.3D-14, 5.8D-14, 1.7D-13, r^2= 5.0D+00 + MO Center= -1.1D-14, 1.3D-14, 8.8D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.261880 1 Xe pz 18 -1.137431 1 Xe pz - 15 -0.455540 1 Xe pz 20 0.431776 1 Xe py - 17 -0.389193 1 Xe py 12 -0.193626 1 Xe pz - 14 -0.155871 1 Xe py - + 21 1.341101 1 Xe pz 18 -1.208838 1 Xe pz + 15 -0.484138 1 Xe pz 12 -0.205782 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 2.886280D-01 - MO Center= -5.6D-14, 1.1D-13, -3.1D-14, r^2= 5.0D+00 + MO Center= -1.3D-14, -8.9D-15, 2.2D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.130936 1 Xe py 17 -1.019401 1 Xe py - 19 -0.648458 1 Xe px 16 0.584505 1 Xe px - 14 -0.408269 1 Xe py 21 -0.314700 1 Xe pz - 18 0.283664 1 Xe pz 13 0.234094 1 Xe px - 11 -0.173534 1 Xe py - + 19 0.948296 1 Xe px 20 0.948307 1 Xe py + 16 -0.854773 1 Xe px 17 -0.854782 1 Xe py + 13 -0.342335 1 Xe px 14 -0.342339 1 Xe py + Vector 31 Occ=0.000000D+00 E= 2.886280D-01 - MO Center= 8.7D-15, 2.4D-14, 1.5D-14, r^2= 5.0D+00 + MO Center= 5.1D-11, -5.1D-11, 3.8D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.165450 1 Xe px 16 -1.050511 1 Xe px - 20 0.577151 1 Xe py 17 -0.520231 1 Xe py - 13 -0.420728 1 Xe px 21 -0.327372 1 Xe pz - 18 0.295086 1 Xe pz 14 -0.208352 1 Xe py - 10 -0.178830 1 Xe px - - Vector 32 Occ=0.000000D+00 E= 4.156239D-01 - MO Center= 4.0D-16, 3.8D-15, 3.1D-15, r^2= 1.9D+00 + 19 0.948307 1 Xe px 20 -0.948296 1 Xe py + 16 -0.854782 1 Xe px 17 0.854773 1 Xe py + 13 -0.342339 1 Xe px 14 0.342335 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.156240D-01 + MO Center= 1.0D-14, 1.0D-14, -5.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.758170 1 Xe dyz 32 0.595188 1 Xe dyz - 35 0.382364 1 Xe dxy 36 -0.251962 1 Xe dxz - 26 -0.210494 1 Xe dyz - - Vector 33 Occ=0.000000D+00 E= 4.156239D-01 - MO Center= -3.1D-15, 1.1D-15, 9.5D-16, r^2= 1.9D+00 + 39 -0.907790 1 Xe dzz 35 0.870107 1 Xe dxy + 34 0.454509 1 Xe dxx 37 0.453280 1 Xe dyy + 33 -0.307311 1 Xe dzz 29 0.294555 1 Xe dxy + 36 -0.193414 1 Xe dxz 38 -0.194259 1 Xe dyz + 28 0.153864 1 Xe dxx 31 0.153448 1 Xe dyy + + Vector 33 Occ=0.000000D+00 E= 4.156240D-01 + MO Center= -2.3D-15, -2.2D-15, -1.7D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.339037 1 Xe dxy 36 -1.137123 1 Xe dxz - 38 -0.456440 1 Xe dyz 29 0.453300 1 Xe dxy - 30 -0.384947 1 Xe dxz 23 -0.160314 1 Xe dxy - 32 -0.154517 1 Xe dyz - - Vector 34 Occ=0.000000D+00 E= 4.156239D-01 - MO Center= -8.5D-15, 7.1D-16, -9.1D-15, r^2= 1.9D+00 + 36 1.271008 1 Xe dxz 38 1.270383 1 Xe dyz + 30 0.430271 1 Xe dxz 32 0.430059 1 Xe dyz + 24 -0.152170 1 Xe dxz 26 -0.152095 1 Xe dyz + + Vector 34 Occ=0.000000D+00 E= 4.156240D-01 + MO Center= 1.8D-14, -1.8D-14, -1.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.161800 1 Xe dxz 35 0.901342 1 Xe dxy - 37 -0.612572 1 Xe dyy 30 0.393301 1 Xe dxz - 34 0.367568 1 Xe dxx 29 0.305129 1 Xe dxy - 39 0.245004 1 Xe dzz 31 -0.207372 1 Xe dyy - - Vector 35 Occ=0.000000D+00 E= 4.156239D-01 - MO Center= 1.3D-14, -1.6D-14, -1.2D-14, r^2= 1.9D+00 + 36 1.269564 1 Xe dxz 38 -1.269894 1 Xe dyz + 30 0.429782 1 Xe dxz 32 -0.429893 1 Xe dyz + 24 -0.151997 1 Xe dxz 26 0.152036 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 4.156240D-01 + MO Center= 6.0D-15, -1.0D-14, -4.4D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.835161 1 Xe dyy 36 0.769976 1 Xe dxz - 35 0.743480 1 Xe dxy 34 -0.545184 1 Xe dxx - 39 -0.289976 1 Xe dzz 31 0.282725 1 Xe dyy - 30 0.260658 1 Xe dxz 29 0.251688 1 Xe dxy - 28 -0.184560 1 Xe dxx - - Vector 36 Occ=0.000000D+00 E= 4.156239D-01 - MO Center= -1.5D-15, -4.2D-16, 4.3D-16, r^2= 1.9D+00 + 34 0.897886 1 Xe dxx 37 -0.897779 1 Xe dyy + 28 0.303959 1 Xe dxx 31 -0.303922 1 Xe dyy + 38 -0.200600 1 Xe dyz 36 0.199541 1 Xe dxz + + Vector 36 Occ=0.000000D+00 E= 4.156240D-01 + MO Center= 1.7D-14, -1.7D-14, 6.1D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.978077 1 Xe dzz 34 -0.815760 1 Xe dxx - 33 0.331105 1 Xe dzz 28 -0.276157 1 Xe dxx - 37 -0.162317 1 Xe dyy - + 35 1.590456 1 Xe dxy 29 0.538413 1 Xe dxy + 39 0.508238 1 Xe dzz 37 -0.255738 1 Xe dyy + 34 -0.252500 1 Xe dxx 23 -0.190415 1 Xe dxy + 33 0.172052 1 Xe dzz + Vector 37 Occ=0.000000D+00 E= 1.336834D+00 - MO Center= -3.0D-16, -1.1D-16, 7.8D-16, r^2= 2.7D+00 + MO Center= 8.5D-13, -8.5D-13, -1.8D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.719364 1 Xe s 34 -2.751282 1 Xe dxx @@ -12243,22 +16406,126 @@ set dft:direct F 28 1.663701 1 Xe dxx 31 1.663701 1 Xe dyy 33 1.663701 1 Xe dzz 4 1.558529 1 Xe s 5 -1.557076 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.58E-4 2.60E-4 2.61E-4 5.23E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.55 0.56 0.56 0.56 0.56 0.56 0.11 0.0 0.0 0.0 +dft:xcrho 45 51 60 2.30E-2 2.57E-2 2.70E-2 2.55E-2 2.63E-2 2.76E-2 4.60E-4 0.0 0.0 0.0 +dft:tabcd 45 50 58 1.70E-2 1.95E-2 2.20E-2 1.97E-2 2.04E-2 2.09E-2 3.61E-4 0.0 0.0 0.0 +dft:ebf 45 51 60 1.20E-2 1.62E-2 1.90E-2 1.48E-2 1.53E-2 1.60E-2 2.66E-4 0.0 0.0 0.0 +dft:excf 45 50 58 7.00E-3 8.50E-3 1.10E-2 8.78E-3 9.14E-3 9.45E-3 1.63E-4 0.0 0.0 0.0 +dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 1.56E-3 1.56E-3 1.56E-3 2.60E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.98E-5 4.21E-5 4.39E-5 8.77E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 1.00E-3 1.75E-3 2.00E-3 1.13E-3 1.13E-3 1.13E-3 2.27E-4 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 2.96E-3 2.96E-3 2.96E-3 5.93E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.55 0.56 0.56 0.56 0.56 0.56 0.11 0.0 0.0 0.0 +dft:dgemm 41 41 41 3.00E-3 3.75E-3 4.00E-3 2.47E-3 2.63E-3 2.82E-3 6.89E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 6.00E-3 5.87E-3 5.89E-3 5.90E-3 5.90E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.73 0.73 0.74 0.75 0.75 0.75 0.75 0.0 0.0 0.0 +dft:total 1 1 1 0.76 0.76 0.77 0.78 0.78 0.78 0.78 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.83D+02 + with a timing overhead of 1.41D-04s - Task times cpu: 13.7s wall: 13.7s - - + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 T F F F F 1.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -12276,12 +16543,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN II Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -12293,7 +16560,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12308,7 +16575,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12317,18 +16584,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN2 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -12337,127 +16598,138 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 40.2 + Time prior to 1st pass: 40.2 - Time after variat. SCF: 431.7 - Time prior to 1st pass: 431.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7236.4627227182 -7.24D+03 5.77D-03 1.01D-02 434.1 - d= 0,ls=0.0,diis 2 -7236.4638702299 -1.15D-03 8.72D-04 5.28D-04 436.5 - d= 0,ls=0.0,diis 3 -7236.4639063268 -3.61D-05 1.49D-04 2.80D-06 438.9 - d= 0,ls=0.0,diis 4 -7236.4639066961 -3.69D-07 1.10D-05 1.61D-08 441.2 - d= 0,ls=0.0,diis 5 -7236.4639066984 -2.33D-09 6.22D-07 1.10D-10 443.6 + d= 0,ls=0.0,diis 1 -7236.4627224681 -7.24D+03 5.77D-03 1.01D-02 40.3 + d= 0,ls=0.0,diis 2 -7236.4638700234 -1.15D-03 8.72D-04 5.28D-04 40.5 + d= 0,ls=0.0,diis 3 -7236.4639063268 -3.63D-05 1.49D-04 2.80D-06 40.6 + d= 0,ls=0.0,diis 4 -7236.4639066956 -3.69D-07 1.10D-05 1.61D-08 40.7 + d= 0,ls=0.0,diis 5 -7236.4639066980 -2.34D-09 6.21D-07 1.10D-10 40.8 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7236.463906698415 - One electron energy = -9932.496481532628 - Coulomb energy = 2880.160712160682 - Exchange-Corr. energy = -184.128137326469 + Total DFT energy = -7236.463906697974 + One electron energy = -9932.496481943268 + Coulomb energy = 2880.160712586025 + Exchange-Corr. energy = -184.128137340731 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000032108 - Total iterative time = 11.9s - + Total iterative time = 0.6s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-6.079209D+00 - MO Center= 2.2D-16, 4.4D-16, -4.1D-16, r^2= 1.9D-01 + MO Center= -6.2D-16, -8.2D-16, 8.3D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.015795 1 Xe py 11 0.621962 1 Xe py - 13 -0.503302 1 Xe px 15 0.365342 1 Xe pz - 10 -0.308168 1 Xe px 12 0.223696 1 Xe pz - 8 -0.182066 1 Xe py - + 15 1.092253 1 Xe pz 12 0.668777 1 Xe pz + 13 -0.468639 1 Xe px 10 -0.286943 1 Xe px + 9 -0.195770 1 Xe pz + Vector 18 Occ=2.000000D+00 E=-6.079209D+00 - MO Center= -8.0D-16, 7.6D-16, 8.2D-16, r^2= 1.9D-01 + MO Center= -5.3D-16, 2.9D-16, 1.1D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.114172 1 Xe pz 12 0.682198 1 Xe pz - 14 -0.419331 1 Xe py 11 -0.256753 1 Xe py - 9 -0.199699 1 Xe pz - + 13 1.076669 1 Xe px 10 0.659235 1 Xe px + 15 0.474979 1 Xe pz 12 0.290826 1 Xe pz + 7 -0.192977 1 Xe px 14 -0.183862 1 Xe py + Vector 19 Occ=2.000000D+00 E=-2.843629D+00 - MO Center= 1.3D-15, 1.2D-17, -9.0D-17, r^2= 2.5D-01 + MO Center= 1.8D-16, 1.1D-17, -5.2D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.865353 1 Xe dxz 24 -0.741746 1 Xe dxz - + 33 0.991632 1 Xe dzz 28 -0.852282 1 Xe dxx + 27 -0.394317 1 Xe dzz 22 0.338905 1 Xe dxx + 29 -0.175832 1 Xe dxy + Vector 20 Occ=2.000000D+00 E=-2.843629D+00 - MO Center= -4.0D-16, 9.5D-17, -1.1D-17, r^2= 2.5D-01 + MO Center= 3.9D-17, 1.4D-16, 3.9D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.865824 1 Xe dxy 23 -0.741934 1 Xe dxy - + 31 1.061351 1 Xe dyy 28 -0.649188 1 Xe dxx + 25 -0.422040 1 Xe dyy 33 -0.412162 1 Xe dzz + 22 0.258146 1 Xe dxx 30 -0.203347 1 Xe dxz + 27 0.163894 1 Xe dzz + Vector 21 Occ=2.000000D+00 E=-2.843629D+00 - MO Center= 1.4D-17, -1.4D-16, 4.2D-16, r^2= 2.5D-01 + MO Center= 5.9D-17, -8.0D-16, 2.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.838735 1 Xe dyz 26 -0.731162 1 Xe dyz - 31 -0.189563 1 Xe dyy - + 29 1.773482 1 Xe dxy 23 -0.705214 1 Xe dxy + 30 -0.562290 1 Xe dxz 24 0.223591 1 Xe dxz + Vector 22 Occ=2.000000D+00 E=-2.843629D+00 - MO Center= -2.5D-16, -6.5D-16, -9.7D-16, r^2= 2.5D-01 + MO Center= 6.2D-16, 2.1D-16, -1.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.056089 1 Xe dyy 28 -0.624449 1 Xe dxx - 33 -0.431640 1 Xe dzz 25 -0.419947 1 Xe dyy - 32 0.323398 1 Xe dyz 22 0.248308 1 Xe dxx - 27 0.171639 1 Xe dzz - + 30 1.630330 1 Xe dxz 32 0.705816 1 Xe dyz + 24 -0.648291 1 Xe dxz 29 0.527476 1 Xe dxy + 26 -0.280663 1 Xe dyz 23 -0.209748 1 Xe dxy + Vector 23 Occ=2.000000D+00 E=-2.843629D+00 - MO Center= 1.3D-16, -9.2D-18, -3.1D-16, r^2= 2.5D-01 + MO Center= -2.2D-16, 5.2D-16, 1.9D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.982696 1 Xe dzz 28 -0.875450 1 Xe dxx - 27 -0.390763 1 Xe dzz 22 0.348117 1 Xe dxx - + 32 1.726105 1 Xe dyz 26 -0.686375 1 Xe dyz + 30 -0.689257 1 Xe dxz 24 0.274079 1 Xe dxz + 29 -0.181860 1 Xe dxy + Vector 24 Occ=2.000000D+00 E=-9.963876D-01 - MO Center= -2.4D-15, -7.8D-16, -2.1D-15, r^2= 1.2D+00 + MO Center= -2.0D-15, -8.5D-16, -7.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.696801 1 Xe s 4 0.522465 1 Xe s 6 -0.473636 1 Xe s 3 -0.275084 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-5.048812D-01 - MO Center= 4.8D-15, -4.1D-15, -2.4D-16, r^2= 1.7D+00 + MO Center= 1.7D-15, 2.3D-14, -6.6D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.915608 1 Xe px 13 0.541106 1 Xe px - 17 -0.253881 1 Xe py 10 0.242729 1 Xe px - 19 0.219913 1 Xe px 14 -0.150039 1 Xe py - + 17 0.921335 1 Xe py 14 0.544491 1 Xe py + 11 0.244247 1 Xe py 18 -0.222292 1 Xe pz + 20 0.221288 1 Xe py + Vector 26 Occ=2.000000D+00 E=-5.048812D-01 - MO Center= -3.1D-15, -2.0D-15, -1.9D-15, r^2= 1.7D+00 + MO Center= 8.7D-16, -3.3D-15, 4.4D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.915009 1 Xe py 14 0.540752 1 Xe py - 16 0.253698 1 Xe px 11 0.242570 1 Xe py - 20 0.219769 1 Xe py - + 18 0.835953 1 Xe pz 15 0.494032 1 Xe pz + 16 0.417936 1 Xe px 13 0.246992 1 Xe px + 12 0.221613 1 Xe pz 21 0.200781 1 Xe pz + 17 0.171188 1 Xe py + Vector 27 Occ=2.000000D+00 E=-5.048812D-01 - MO Center= 7.2D-16, 1.6D-15, 1.8D-15, r^2= 1.7D+00 + MO Center= 5.9D-15, 2.6D-15, -6.8D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.949528 1 Xe pz 15 0.561152 1 Xe pz - 12 0.251721 1 Xe pz 21 0.228060 1 Xe pz - + 16 0.850648 1 Xe px 13 0.502716 1 Xe px + 18 -0.393144 1 Xe pz 15 -0.232341 1 Xe pz + 10 0.225508 1 Xe px 19 0.204310 1 Xe px + 17 -0.156939 1 Xe py + Vector 28 Occ=0.000000D+00 E= 2.625561D-01 - MO Center= -1.9D-14, -9.5D-15, -7.0D-16, r^2= 4.3D+00 + MO Center= -7.4D-14, -1.3D-14, -1.8D-13, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.155054 1 Xe s 5 1.709561 1 Xe s @@ -12465,77 +16737,78 @@ set dft:direct F 39 -1.329296 1 Xe dzz 4 0.762148 1 Xe s 28 0.704120 1 Xe dxx 31 0.704120 1 Xe dyy 33 0.704120 1 Xe dzz 3 -0.386473 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 3.040506D-01 - MO Center= 1.9D-14, 2.3D-14, 2.1D-15, r^2= 5.0D+00 + MO Center= 5.9D-14, -9.4D-14, 1.3D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.080847 1 Xe px 16 -0.975746 1 Xe px - 20 0.786277 1 Xe py 17 -0.709819 1 Xe py - 13 -0.391033 1 Xe px 14 -0.284462 1 Xe py - 10 -0.166228 1 Xe px - + 21 1.039980 1 Xe pz 18 -0.938852 1 Xe pz + 20 -0.709904 1 Xe py 17 0.640873 1 Xe py + 19 0.460492 1 Xe px 16 -0.415714 1 Xe px + 15 -0.376248 1 Xe pz 14 0.256832 1 Xe py + 13 -0.166598 1 Xe px 12 -0.159943 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 3.040506D-01 - MO Center= 9.6D-15, -7.9D-16, -2.3D-16, r^2= 5.0D+00 + MO Center= -3.1D-14, 6.8D-14, 5.5D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.083757 1 Xe py 17 -0.978373 1 Xe py - 19 -0.789279 1 Xe px 16 0.712530 1 Xe px - 14 -0.392086 1 Xe py 13 0.285548 1 Xe px - 11 -0.166676 1 Xe py - + 20 0.923012 1 Xe py 21 0.843958 1 Xe pz + 17 -0.833259 1 Xe py 18 -0.761892 1 Xe pz + 19 -0.483070 1 Xe px 16 0.436096 1 Xe px + 14 -0.333931 1 Xe py 15 -0.305330 1 Xe pz + 13 0.174767 1 Xe px + Vector 31 Occ=0.000000D+00 E= 3.040506D-01 - MO Center= 2.1D-15, 3.0D-15, -9.1D-15, r^2= 5.0D+00 + MO Center= 4.0D-14, 3.7D-14, -3.4D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.336555 1 Xe pz 18 -1.206589 1 Xe pz - 15 -0.483543 1 Xe pz 12 -0.205555 1 Xe pz - + 19 1.162826 1 Xe px 16 -1.049753 1 Xe px + 20 0.664574 1 Xe py 17 -0.599951 1 Xe py + 13 -0.420691 1 Xe px 14 -0.240432 1 Xe py + 10 -0.178836 1 Xe px + Vector 32 Occ=0.000000D+00 E= 4.332285D-01 - MO Center= 8.7D-16, 1.7D-15, -2.1D-16, r^2= 1.9D+00 + MO Center= -1.1D-15, -1.6D-14, 8.7D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.268751 1 Xe dxz 35 -0.980408 1 Xe dxy - 38 0.851860 1 Xe dyz 30 0.429544 1 Xe dxz - 29 -0.331923 1 Xe dxy 32 0.288402 1 Xe dyz - 24 -0.151915 1 Xe dxz - + 39 0.969389 1 Xe dzz 37 -0.813464 1 Xe dyy + 33 0.328193 1 Xe dzz 31 -0.275403 1 Xe dyy + 35 -0.217189 1 Xe dxy 34 -0.155925 1 Xe dxx + Vector 33 Occ=0.000000D+00 E= 4.332285D-01 - MO Center= -1.1D-14, -5.9D-15, -1.0D-15, r^2= 1.9D+00 + MO Center= -3.9D-15, -2.4D-15, -2.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.490929 1 Xe dxy 38 0.868677 1 Xe dyz - 36 0.562504 1 Xe dxz 29 0.504763 1 Xe dxy - 32 0.294096 1 Xe dyz 30 0.190439 1 Xe dxz - 23 -0.178518 1 Xe dxy - + 34 1.017675 1 Xe dxx 37 -0.621607 1 Xe dyy + 39 -0.396068 1 Xe dzz 35 -0.357145 1 Xe dxy + 28 0.344540 1 Xe dxx 31 -0.210449 1 Xe dyy + Vector 34 Occ=0.000000D+00 E= 4.332285D-01 - MO Center= -2.0D-15, 8.7D-16, 3.9D-15, r^2= 1.9D+00 + MO Center= 2.6D-15, 1.5D-15, 8.8D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.338897 1 Xe dyz 36 -1.148085 1 Xe dxz - 32 0.453292 1 Xe dyz 30 -0.388691 1 Xe dxz - 35 -0.331802 1 Xe dxy 39 0.165678 1 Xe dzz - 26 -0.160314 1 Xe dyz - + 35 1.601497 1 Xe dxy 36 0.752673 1 Xe dxz + 29 0.542197 1 Xe dxy 30 0.254822 1 Xe dxz + 37 -0.202300 1 Xe dyy 23 -0.191757 1 Xe dxy + 34 0.191065 1 Xe dxx + Vector 35 Occ=0.000000D+00 E= 4.332285D-01 - MO Center= 2.2D-15, -4.2D-15, 1.0D-14, r^2= 1.9D+00 + MO Center= 5.2D-16, -1.0D-15, 2.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.986711 1 Xe dzz 37 -0.763870 1 Xe dyy - 33 0.334057 1 Xe dzz 31 -0.258613 1 Xe dyy - 36 0.242794 1 Xe dxz 34 -0.222841 1 Xe dxx - + 38 1.808599 1 Xe dyz 32 0.612312 1 Xe dyz + 26 -0.216555 1 Xe dyz + Vector 36 Occ=0.000000D+00 E= 4.332285D-01 - MO Center= -9.9D-16, -3.0D-15, -2.8D-15, r^2= 1.9D+00 + MO Center= -2.7D-16, 7.2D-17, -9.6D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.022709 1 Xe dxx 37 -0.708539 1 Xe dyy - 28 0.346244 1 Xe dxx 39 -0.314169 1 Xe dzz - 31 -0.239880 1 Xe dyy - + 36 1.646435 1 Xe dxz 35 -0.748612 1 Xe dxy + 30 0.557411 1 Xe dxz 29 -0.253447 1 Xe dxy + 24 -0.197138 1 Xe dxz + Vector 37 Occ=0.000000D+00 E= 1.353776D+00 - MO Center= -1.1D-16, -1.0D-16, -2.1D-16, r^2= 2.7D+00 + MO Center= 1.9D-16, -1.5D-16, -9.3D-18, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.715139 1 Xe s 34 -2.750435 1 Xe dxx @@ -12543,22 +16816,126 @@ set dft:direct F 28 1.664443 1 Xe dxx 31 1.664443 1 Xe dyy 33 1.664443 1 Xe dzz 4 1.560346 1 Xe s 5 -1.559727 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 7.50E-4 1.00E-3 2.67E-4 2.68E-4 2.69E-4 5.38E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.56 0.56 0.57 0.57 0.57 0.57 0.11 0.0 0.0 0.0 +dft:xcrho 45 48 50 2.30E-2 2.52E-2 2.70E-2 2.59E-2 2.63E-2 2.71E-2 5.41E-4 0.0 0.0 0.0 +dft:tabcd 45 48 50 1.40E-2 1.77E-2 2.20E-2 1.95E-2 2.02E-2 2.12E-2 4.23E-4 0.0 0.0 0.0 +dft:ebf 45 48 50 1.40E-2 1.67E-2 1.90E-2 1.49E-2 1.53E-2 1.61E-2 3.22E-4 0.0 0.0 0.0 +dft:excf 45 48 50 1.40E-2 1.70E-2 2.00E-2 1.47E-2 1.53E-2 1.62E-2 3.23E-4 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 7.50E-4 1.00E-3 1.53E-3 1.53E-3 1.53E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.12E-5 4.37E-5 4.60E-5 9.20E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 8.34E-4 8.35E-4 8.38E-4 1.68E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 2.69E-3 2.69E-3 2.69E-3 5.37E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.56 0.57 0.57 0.57 0.57 0.57 0.11 0.0 0.0 0.0 +dft:dgemm 41 41 41 1.00E-3 1.75E-3 2.00E-3 2.46E-3 2.51E-3 2.53E-3 6.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 4.75E-3 6.00E-3 5.93E-3 5.95E-3 5.96E-3 5.96E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.73 0.74 0.75 0.75 0.75 0.75 0.75 0.0 0.0 0.0 +dft:total 1 1 1 0.76 0.77 0.77 0.78 0.78 0.78 0.78 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.73D+02 + with a timing overhead of 1.09D-04s - Task times cpu: 13.7s wall: 13.7s - - + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 T F F F F 1.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -12576,12 +16953,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN III Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -12593,7 +16970,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12608,7 +16985,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12617,18 +16994,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN3 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -12637,127 +17008,138 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 41.0 + Time prior to 1st pass: 41.0 - Time after variat. SCF: 445.5 - Time prior to 1st pass: 445.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7236.4627227182 -7.24D+03 5.77D-03 1.01D-02 447.9 - d= 0,ls=0.0,diis 2 -7236.4638702299 -1.15D-03 8.72D-04 5.28D-04 450.2 - d= 0,ls=0.0,diis 3 -7236.4639063268 -3.61D-05 1.49D-04 2.80D-06 452.6 - d= 0,ls=0.0,diis 4 -7236.4639066961 -3.69D-07 1.10D-05 1.61D-08 455.0 - d= 0,ls=0.0,diis 5 -7236.4639066984 -2.33D-09 6.22D-07 1.10D-10 457.3 + d= 0,ls=0.0,diis 1 -7236.4627224682 -7.24D+03 5.77D-03 1.01D-02 41.1 + d= 0,ls=0.0,diis 2 -7236.4638700234 -1.15D-03 8.72D-04 5.28D-04 41.2 + d= 0,ls=0.0,diis 3 -7236.4639063268 -3.63D-05 1.49D-04 2.80D-06 41.4 + d= 0,ls=0.0,diis 4 -7236.4639066956 -3.69D-07 1.10D-05 1.61D-08 41.5 + d= 0,ls=0.0,diis 5 -7236.4639066980 -2.34D-09 6.21D-07 1.10D-10 41.6 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7236.463906698415 - One electron energy = -9932.496481532628 - Coulomb energy = 2880.160712160682 - Exchange-Corr. energy = -184.128137326469 + Total DFT energy = -7236.463906697957 + One electron energy = -9932.496481943241 + Coulomb energy = 2880.160712586013 + Exchange-Corr. energy = -184.128137340730 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000032108 - Total iterative time = 11.9s - + Total iterative time = 0.6s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-6.079209D+00 - MO Center= 2.2D-16, 4.4D-16, -4.1D-16, r^2= 1.9D-01 + MO Center= -6.5D-16, -1.9D-16, 1.6D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.015795 1 Xe py 11 0.621962 1 Xe py - 13 -0.503302 1 Xe px 15 0.365342 1 Xe pz - 10 -0.308168 1 Xe px 12 0.223696 1 Xe pz - 8 -0.182066 1 Xe py - + 15 1.135055 1 Xe pz 12 0.694985 1 Xe pz + 14 0.351092 1 Xe py 11 0.214970 1 Xe py + 9 -0.203442 1 Xe pz + Vector 18 Occ=2.000000D+00 E=-6.079209D+00 - MO Center= -8.0D-16, 7.6D-16, 8.2D-16, r^2= 1.9D-01 + MO Center= 1.1D-16, 6.2D-16, -1.2D-15, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.114172 1 Xe pz 12 0.682198 1 Xe pz - 14 -0.419331 1 Xe py 11 -0.256753 1 Xe py - 9 -0.199699 1 Xe pz - + 13 1.168152 1 Xe px 10 0.715249 1 Xe px + 7 -0.209374 1 Xe px 14 0.183384 1 Xe py + Vector 19 Occ=2.000000D+00 E=-2.843629D+00 - MO Center= 1.3D-15, 1.2D-17, -9.0D-17, r^2= 2.5D-01 + MO Center= 1.7D-17, 1.9D-16, 3.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.865353 1 Xe dxz 24 -0.741746 1 Xe dxz - + 33 -0.974496 1 Xe dzz 31 0.886435 1 Xe dyy + 27 0.387502 1 Xe dzz 25 -0.352485 1 Xe dyy + Vector 20 Occ=2.000000D+00 E=-2.843629D+00 - MO Center= -4.0D-16, 9.5D-17, -1.1D-17, r^2= 2.5D-01 + MO Center= 1.6D-16, 1.4D-16, 2.0D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.865824 1 Xe dxy 23 -0.741934 1 Xe dxy - + 29 1.714480 1 Xe dxy 30 0.704717 1 Xe dxz + 23 -0.681752 1 Xe dxy 24 -0.280226 1 Xe dxz + Vector 21 Occ=2.000000D+00 E=-2.843629D+00 - MO Center= 1.4D-17, -1.4D-16, 4.2D-16, r^2= 2.5D-01 + MO Center= 2.0D-16, 6.3D-18, -8.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.838735 1 Xe dyz 26 -0.731162 1 Xe dyz - 31 -0.189563 1 Xe dyy - + 28 1.036240 1 Xe dxx 31 -0.591980 1 Xe dyy + 30 -0.460176 1 Xe dxz 33 -0.444260 1 Xe dzz + 22 -0.412054 1 Xe dxx 25 0.235397 1 Xe dyy + 32 -0.187459 1 Xe dyz 24 0.182986 1 Xe dxz + 27 0.176657 1 Xe dzz + Vector 22 Occ=2.000000D+00 E=-2.843629D+00 - MO Center= -2.5D-16, -6.5D-16, -9.7D-16, r^2= 2.5D-01 + MO Center= 1.4D-16, -4.0D-16, 8.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.056089 1 Xe dyy 28 -0.624449 1 Xe dxx - 33 -0.431640 1 Xe dzz 25 -0.419947 1 Xe dyy - 32 0.323398 1 Xe dyz 22 0.248308 1 Xe dxx - 27 0.171639 1 Xe dzz - + 30 1.625065 1 Xe dxz 29 -0.740070 1 Xe dxy + 24 -0.646197 1 Xe dxz 32 0.305790 1 Xe dyz + 23 0.294284 1 Xe dxy 28 0.261303 1 Xe dxx + 31 -0.161050 1 Xe dyy + Vector 23 Occ=2.000000D+00 E=-2.843629D+00 - MO Center= 1.3D-16, -9.2D-18, -3.1D-16, r^2= 2.5D-01 + MO Center= 8.5D-18, 4.1D-17, 3.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.982696 1 Xe dzz 28 -0.875450 1 Xe dxx - 27 -0.390763 1 Xe dzz 22 0.348117 1 Xe dxx - + 32 1.827242 1 Xe dyz 26 -0.726591 1 Xe dyz + 30 -0.375839 1 Xe dxz + Vector 24 Occ=2.000000D+00 E=-9.963876D-01 - MO Center= -2.4D-15, -7.8D-16, -2.1D-15, r^2= 1.2D+00 + MO Center= -6.0D-15, 4.1D-16, -4.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.696801 1 Xe s 4 0.522465 1 Xe s 6 -0.473636 1 Xe s 3 -0.275084 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-5.048812D-01 - MO Center= 4.8D-15, -4.1D-15, -2.4D-16, r^2= 1.7D+00 + MO Center= -1.9D-15, -1.0D-15, -4.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.915608 1 Xe px 13 0.541106 1 Xe px - 17 -0.253881 1 Xe py 10 0.242729 1 Xe px - 19 0.219913 1 Xe px 14 -0.150039 1 Xe py - + 17 0.844657 1 Xe py 14 0.499176 1 Xe py + 16 -0.359522 1 Xe px 18 0.245136 1 Xe pz + 11 0.223920 1 Xe py 13 -0.212471 1 Xe px + 20 0.202871 1 Xe py + Vector 26 Occ=2.000000D+00 E=-5.048812D-01 - MO Center= -3.1D-15, -2.0D-15, -1.9D-15, r^2= 1.7D+00 + MO Center= 7.4D-15, -5.2D-17, 3.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.915009 1 Xe py 14 0.540752 1 Xe py - 16 0.253698 1 Xe px 11 0.242570 1 Xe py - 20 0.219769 1 Xe py - + 18 0.757301 1 Xe pz 16 0.573324 1 Xe px + 15 0.447550 1 Xe pz 13 0.338823 1 Xe px + 12 0.200762 1 Xe pz 21 0.181890 1 Xe pz + 10 0.151989 1 Xe px + Vector 27 Occ=2.000000D+00 E=-5.048812D-01 - MO Center= 7.2D-16, 1.6D-15, 1.8D-15, r^2= 1.7D+00 + MO Center= -2.5D-15, -1.0D-15, -2.6D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.949528 1 Xe pz 15 0.561152 1 Xe pz - 12 0.251721 1 Xe pz 21 0.228060 1 Xe pz - + 16 0.666961 1 Xe px 18 -0.518842 1 Xe pz + 17 0.434465 1 Xe py 13 0.394161 1 Xe px + 15 -0.306625 1 Xe pz 14 0.256760 1 Xe py + 10 0.176812 1 Xe px 19 0.160192 1 Xe px + Vector 28 Occ=0.000000D+00 E= 2.625561D-01 - MO Center= -1.9D-14, -9.5D-15, -7.0D-16, r^2= 4.3D+00 + MO Center= -1.2D-13, 3.1D-14, -1.5D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.155054 1 Xe s 5 1.709561 1 Xe s @@ -12765,77 +17147,85 @@ set dft:direct F 39 -1.329296 1 Xe dzz 4 0.762148 1 Xe s 28 0.704120 1 Xe dxx 31 0.704120 1 Xe dyy 33 0.704120 1 Xe dzz 3 -0.386473 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 3.040506D-01 - MO Center= 1.9D-14, 2.3D-14, 2.1D-15, r^2= 5.0D+00 + MO Center= 1.5D-15, 1.5D-14, 2.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.080847 1 Xe px 16 -0.975746 1 Xe px - 20 0.786277 1 Xe py 17 -0.709819 1 Xe py - 13 -0.391033 1 Xe px 14 -0.284462 1 Xe py - 10 -0.166228 1 Xe px - + 21 0.987668 1 Xe pz 18 -0.891627 1 Xe pz + 20 0.826407 1 Xe py 17 -0.746048 1 Xe py + 19 0.373011 1 Xe px 15 -0.357322 1 Xe pz + 16 -0.336740 1 Xe px 14 -0.298980 1 Xe py + 12 -0.151898 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 3.040506D-01 - MO Center= 9.6D-15, -7.9D-16, -2.3D-16, r^2= 5.0D+00 + MO Center= 2.9D-14, 2.7D-14, -2.9D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.083757 1 Xe py 17 -0.978373 1 Xe py - 19 -0.789279 1 Xe px 16 0.712530 1 Xe px - 14 -0.392086 1 Xe py 13 0.285548 1 Xe px - 11 -0.166676 1 Xe py - + 21 0.862486 1 Xe pz 18 -0.778618 1 Xe pz + 19 -0.763423 1 Xe px 16 0.689188 1 Xe px + 20 -0.686205 1 Xe py 17 0.619478 1 Xe py + 15 -0.312033 1 Xe pz 13 0.276194 1 Xe px + 14 0.248258 1 Xe py + Vector 31 Occ=0.000000D+00 E= 3.040506D-01 - MO Center= 2.1D-15, 3.0D-15, -9.1D-15, r^2= 5.0D+00 + MO Center= 8.1D-14, -6.2D-14, 2.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.336555 1 Xe pz 18 -1.206589 1 Xe pz - 15 -0.483543 1 Xe pz 12 -0.205555 1 Xe pz - + 19 1.037122 1 Xe px 16 -0.936273 1 Xe px + 20 -0.802339 1 Xe py 17 0.724320 1 Xe py + 13 -0.375214 1 Xe px 14 0.290273 1 Xe py + 21 0.279649 1 Xe pz 18 -0.252456 1 Xe pz + 10 -0.159504 1 Xe px + Vector 32 Occ=0.000000D+00 E= 4.332285D-01 - MO Center= 8.7D-16, 1.7D-15, -2.1D-16, r^2= 1.9D+00 + MO Center= 2.1D-15, -2.6D-15, -1.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.268751 1 Xe dxz 35 -0.980408 1 Xe dxy - 38 0.851860 1 Xe dyz 30 0.429544 1 Xe dxz - 29 -0.331923 1 Xe dxy 32 0.288402 1 Xe dyz - 24 -0.151915 1 Xe dxz - + 35 1.327147 1 Xe dxy 36 0.953369 1 Xe dxz + 38 -0.513841 1 Xe dyz 29 0.449314 1 Xe dxy + 30 0.322769 1 Xe dxz 34 -0.316872 1 Xe dxx + 39 0.289766 1 Xe dzz 32 -0.173964 1 Xe dyz + 23 -0.158907 1 Xe dxy + Vector 33 Occ=0.000000D+00 E= 4.332285D-01 - MO Center= -1.1D-14, -5.9D-15, -1.0D-15, r^2= 1.9D+00 + MO Center= 8.7D-15, -3.6D-15, -4.6D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.490929 1 Xe dxy 38 0.868677 1 Xe dyz - 36 0.562504 1 Xe dxz 29 0.504763 1 Xe dxy - 32 0.294096 1 Xe dyz 30 0.190439 1 Xe dxz - 23 -0.178518 1 Xe dxy - + 39 0.963707 1 Xe dzz 36 -0.689669 1 Xe dxz + 37 -0.505898 1 Xe dyy 34 -0.457809 1 Xe dxx + 33 0.326269 1 Xe dzz 30 -0.233492 1 Xe dxz + 31 -0.171275 1 Xe dyy 35 -0.166706 1 Xe dxy + 28 -0.154994 1 Xe dxx + Vector 34 Occ=0.000000D+00 E= 4.332285D-01 - MO Center= -2.0D-15, 8.7D-16, 3.9D-15, r^2= 1.9D+00 + MO Center= 8.4D-16, -4.1D-17, 2.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.338897 1 Xe dyz 36 -1.148085 1 Xe dxz - 32 0.453292 1 Xe dyz 30 -0.388691 1 Xe dxz - 35 -0.331802 1 Xe dxy 39 0.165678 1 Xe dzz - 26 -0.160314 1 Xe dyz - + 37 -0.918990 1 Xe dyy 34 0.844533 1 Xe dxx + 36 0.402548 1 Xe dxz 31 -0.311130 1 Xe dyy + 28 0.285922 1 Xe dxx + Vector 35 Occ=0.000000D+00 E= 4.332285D-01 - MO Center= 2.2D-15, -4.2D-15, 1.0D-14, r^2= 1.9D+00 + MO Center= 2.7D-15, -3.4D-15, 6.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.986711 1 Xe dzz 37 -0.763870 1 Xe dyy - 33 0.334057 1 Xe dzz 31 -0.258613 1 Xe dyy - 36 0.242794 1 Xe dxz 34 -0.222841 1 Xe dxx - + 36 1.285544 1 Xe dxz 35 -0.904324 1 Xe dxy + 38 0.716569 1 Xe dyz 30 0.435229 1 Xe dxz + 29 -0.306164 1 Xe dxy 39 0.286795 1 Xe dzz + 34 -0.279255 1 Xe dxx 32 0.242599 1 Xe dyz + 24 -0.153926 1 Xe dxz + Vector 36 Occ=0.000000D+00 E= 4.332285D-01 - MO Center= -9.9D-16, -3.0D-15, -2.8D-15, r^2= 1.9D+00 + MO Center= 3.7D-16, 1.9D-15, 5.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.022709 1 Xe dxx 37 -0.708539 1 Xe dyy - 28 0.346244 1 Xe dxx 39 -0.314169 1 Xe dzz - 31 -0.239880 1 Xe dyy - + 38 1.585629 1 Xe dyz 35 0.825828 1 Xe dxy + 32 0.536825 1 Xe dyz 36 -0.324429 1 Xe dxz + 29 0.279589 1 Xe dxy 26 -0.189857 1 Xe dyz + Vector 37 Occ=0.000000D+00 E= 1.353776D+00 - MO Center= -1.1D-16, -1.0D-16, -2.1D-16, r^2= 2.7D+00 + MO Center= 6.2D-18, 7.9D-18, -3.9D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.715139 1 Xe s 34 -2.750435 1 Xe dxx @@ -12843,22 +17233,126 @@ set dft:direct F 28 1.664443 1 Xe dxx 31 1.664443 1 Xe dyy 33 1.664443 1 Xe dzz 4 1.560346 1 Xe s 5 -1.559727 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.60E-4 2.62E-4 2.64E-4 5.29E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.56 0.57 0.57 0.57 0.57 0.57 0.11 0.0 0.0 0.0 +dft:xcrho 40 52 65 2.30E-2 2.60E-2 2.70E-2 2.52E-2 2.63E-2 2.72E-2 4.19E-4 0.0 0.0 0.0 +dft:tabcd 40 52 65 1.80E-2 2.02E-2 2.20E-2 1.97E-2 2.07E-2 2.28E-2 3.50E-4 0.0 0.0 0.0 +dft:ebf 40 52 65 1.50E-2 1.67E-2 1.90E-2 1.46E-2 1.53E-2 1.57E-2 2.41E-4 0.0 0.0 0.0 +dft:excf 40 52 65 1.20E-2 1.55E-2 1.90E-2 1.49E-2 1.55E-2 1.60E-2 2.46E-4 0.0 0.0 0.0 +dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 1.53E-3 1.53E-3 1.53E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 9.99E-4 1.00E-3 1.00E-3 4.89E-5 5.06E-5 5.39E-5 1.08E-5 0.0 0.0 0.0 +dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 8.37E-4 8.38E-4 8.39E-4 1.68E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 2.69E-3 2.69E-3 2.69E-3 5.38E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.56 0.57 0.57 0.57 0.57 0.57 0.11 0.0 0.0 0.0 +dft:dgemm 41 41 41 2.00E-3 2.75E-3 3.00E-3 2.46E-3 2.51E-3 2.53E-3 6.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 4.50E-3 5.00E-3 6.06E-3 6.08E-3 6.08E-3 6.08E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.74 0.74 0.75 0.75 0.75 0.75 0.75 0.0 0.0 0.0 +dft:total 1 1 1 0.77 0.77 0.78 0.78 0.78 0.78 0.78 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.89D+02 + with a timing overhead of 8.67D-05s - Task times cpu: 13.7s wall: 13.7s - - + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 T F F F F 1.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -12876,12 +17370,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN IV Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -12893,7 +17387,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12908,7 +17402,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12917,18 +17411,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN4 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -12937,127 +17425,134 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 41.8 + Time prior to 1st pass: 41.8 - Time after variat. SCF: 459.2 - Time prior to 1st pass: 459.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7236.4627227182 -7.24D+03 5.77D-03 1.01D-02 461.6 - d= 0,ls=0.0,diis 2 -7236.4638702299 -1.15D-03 8.72D-04 5.28D-04 463.9 - d= 0,ls=0.0,diis 3 -7236.4639063268 -3.61D-05 1.49D-04 2.80D-06 466.3 - d= 0,ls=0.0,diis 4 -7236.4639066961 -3.69D-07 1.10D-05 1.61D-08 468.7 - d= 0,ls=0.0,diis 5 -7236.4639066984 -2.33D-09 6.22D-07 1.10D-10 471.0 + d= 0,ls=0.0,diis 1 -7236.4627224682 -7.24D+03 5.77D-03 1.01D-02 41.9 + d= 0,ls=0.0,diis 2 -7236.4638700234 -1.15D-03 8.72D-04 5.28D-04 42.0 + d= 0,ls=0.0,diis 3 -7236.4639063268 -3.63D-05 1.49D-04 2.80D-06 42.1 + d= 0,ls=0.0,diis 4 -7236.4639066956 -3.69D-07 1.10D-05 1.61D-08 42.2 + d= 0,ls=0.0,diis 5 -7236.4639066980 -2.33D-09 6.21D-07 1.10D-10 42.4 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7236.463906698415 - One electron energy = -9932.496481532628 - Coulomb energy = 2880.160712160682 - Exchange-Corr. energy = -184.128137326469 + Total DFT energy = -7236.463906697963 + One electron energy = -9932.496481943252 + Coulomb energy = 2880.160712586018 + Exchange-Corr. energy = -184.128137340730 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000032108 - Total iterative time = 11.8s - + Total iterative time = 0.6s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-6.079209D+00 - MO Center= 2.2D-16, 4.4D-16, -4.1D-16, r^2= 1.9D-01 + MO Center= -4.2D-16, -3.3D-16, -7.0D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.015795 1 Xe py 11 0.621962 1 Xe py - 13 -0.503302 1 Xe px 15 0.365342 1 Xe pz - 10 -0.308168 1 Xe px 12 0.223696 1 Xe pz - 8 -0.182066 1 Xe py - + 13 1.052328 1 Xe px 10 0.644331 1 Xe px + 14 0.525796 1 Xe py 11 0.321940 1 Xe py + 7 -0.188615 1 Xe px 15 0.186470 1 Xe pz + Vector 18 Occ=2.000000D+00 E=-6.079209D+00 - MO Center= -8.0D-16, 7.6D-16, 8.2D-16, r^2= 1.9D-01 + MO Center= 1.7D-16, -4.3D-16, 2.6D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.114172 1 Xe pz 12 0.682198 1 Xe pz - 14 -0.419331 1 Xe py 11 -0.256753 1 Xe py - 9 -0.199699 1 Xe pz - + 15 1.068445 1 Xe pz 12 0.654200 1 Xe pz + 14 -0.521513 1 Xe py 11 -0.319318 1 Xe py + 9 -0.191503 1 Xe pz + Vector 19 Occ=2.000000D+00 E=-2.843629D+00 - MO Center= 1.3D-15, 1.2D-17, -9.0D-17, r^2= 2.5D-01 + MO Center= -1.7D-16, 6.1D-17, -3.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.865353 1 Xe dxz 24 -0.741746 1 Xe dxz - + 33 1.029349 1 Xe dzz 28 -0.791356 1 Xe dxx + 27 -0.409314 1 Xe dzz 22 0.314678 1 Xe dxx + 31 -0.237993 1 Xe dyy + Vector 20 Occ=2.000000D+00 E=-2.843629D+00 - MO Center= -4.0D-16, 9.5D-17, -1.1D-17, r^2= 2.5D-01 + MO Center= 9.9D-17, -2.9D-16, 4.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.865824 1 Xe dxy 23 -0.741934 1 Xe dxy - + 31 1.034713 1 Xe dyy 28 -0.716331 1 Xe dxx + 25 -0.411447 1 Xe dyy 33 -0.318383 1 Xe dzz + 29 -0.302194 1 Xe dxy 22 0.284845 1 Xe dxx + 32 -0.167929 1 Xe dyz + Vector 21 Occ=2.000000D+00 E=-2.843629D+00 - MO Center= 1.4D-17, -1.4D-16, 4.2D-16, r^2= 2.5D-01 + MO Center= 8.3D-17, 1.8D-16, -1.4D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.838735 1 Xe dyz 26 -0.731162 1 Xe dyz - 31 -0.189563 1 Xe dyy - + 29 1.838310 1 Xe dxy 23 -0.730993 1 Xe dxy + 31 0.174078 1 Xe dyy + Vector 22 Occ=2.000000D+00 E=-2.843629D+00 - MO Center= -2.5D-16, -6.5D-16, -9.7D-16, r^2= 2.5D-01 + MO Center= -8.7D-17, 3.8D-16, -1.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.056089 1 Xe dyy 28 -0.624449 1 Xe dxx - 33 -0.431640 1 Xe dzz 25 -0.419947 1 Xe dyy - 32 0.323398 1 Xe dyz 22 0.248308 1 Xe dxx - 27 0.171639 1 Xe dzz - + 32 1.770485 1 Xe dyz 26 -0.704022 1 Xe dyz + 30 -0.566007 1 Xe dxz 24 0.225069 1 Xe dxz + Vector 23 Occ=2.000000D+00 E=-2.843629D+00 - MO Center= 1.3D-16, -9.2D-18, -3.1D-16, r^2= 2.5D-01 + MO Center= 2.7D-16, 6.9D-17, -1.1D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.982696 1 Xe dzz 28 -0.875450 1 Xe dxx - 27 -0.390763 1 Xe dzz 22 0.348117 1 Xe dxx - + 30 1.779424 1 Xe dxz 24 -0.707577 1 Xe dxz + 32 0.558977 1 Xe dyz 26 -0.222274 1 Xe dyz + Vector 24 Occ=2.000000D+00 E=-9.963876D-01 - MO Center= -2.4D-15, -7.8D-16, -2.1D-15, r^2= 1.2D+00 + MO Center= -4.2D-16, 2.7D-15, 7.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.696801 1 Xe s 4 0.522465 1 Xe s 6 -0.473636 1 Xe s 3 -0.275084 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-5.048812D-01 - MO Center= 4.8D-15, -4.1D-15, -2.4D-16, r^2= 1.7D+00 + MO Center= 2.0D-15, 4.5D-16, -1.0D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.915608 1 Xe px 13 0.541106 1 Xe px - 17 -0.253881 1 Xe py 10 0.242729 1 Xe px - 19 0.219913 1 Xe px 14 -0.150039 1 Xe py - + 18 0.906126 1 Xe pz 15 0.535503 1 Xe pz + 12 0.240215 1 Xe pz 17 0.234366 1 Xe py + 21 0.217635 1 Xe pz 16 -0.163715 1 Xe px + Vector 26 Occ=2.000000D+00 E=-5.048812D-01 - MO Center= -3.1D-15, -2.0D-15, -1.9D-15, r^2= 1.7D+00 + MO Center= 3.4D-15, 9.9D-15, 3.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.915009 1 Xe py 14 0.540752 1 Xe py - 16 0.253698 1 Xe px 11 0.242570 1 Xe py - 20 0.219769 1 Xe py - + 17 0.920079 1 Xe py 14 0.543749 1 Xe py + 11 0.243915 1 Xe py 18 -0.223785 1 Xe pz + 20 0.220986 1 Xe py + Vector 27 Occ=2.000000D+00 E=-5.048812D-01 - MO Center= 7.2D-16, 1.6D-15, 1.8D-15, r^2= 1.7D+00 + MO Center= -2.6D-15, 3.1D-15, 2.8D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.949528 1 Xe pz 15 0.561152 1 Xe pz - 12 0.251721 1 Xe pz 21 0.228060 1 Xe pz - + 16 0.932643 1 Xe px 13 0.551174 1 Xe px + 10 0.247245 1 Xe px 19 0.224004 1 Xe px + 18 0.177904 1 Xe pz + Vector 28 Occ=0.000000D+00 E= 2.625561D-01 - MO Center= -1.9D-14, -9.5D-15, -7.0D-16, r^2= 4.3D+00 + MO Center= -1.8D-14, 1.3D-14, 1.3D-13, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.155054 1 Xe s 5 1.709561 1 Xe s @@ -13065,77 +17560,79 @@ set dft:direct F 39 -1.329296 1 Xe dzz 4 0.762148 1 Xe s 28 0.704120 1 Xe dxx 31 0.704120 1 Xe dyy 33 0.704120 1 Xe dzz 3 -0.386473 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 3.040506D-01 - MO Center= 1.9D-14, 2.3D-14, 2.1D-15, r^2= 5.0D+00 + MO Center= -4.0D-14, 2.6D-15, -1.6D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.080847 1 Xe px 16 -0.975746 1 Xe px - 20 0.786277 1 Xe py 17 -0.709819 1 Xe py - 13 -0.391033 1 Xe px 14 -0.284462 1 Xe py - 10 -0.166228 1 Xe px - + 19 1.214175 1 Xe px 16 -1.096109 1 Xe px + 21 0.568205 1 Xe pz 18 -0.512953 1 Xe pz + 13 -0.439269 1 Xe px 15 -0.205567 1 Xe pz + 10 -0.186733 1 Xe px + Vector 30 Occ=0.000000D+00 E= 3.040506D-01 - MO Center= 9.6D-15, -7.9D-16, -2.3D-16, r^2= 5.0D+00 + MO Center= 3.0D-14, -7.1D-14, -7.1D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.083757 1 Xe py 17 -0.978373 1 Xe py - 19 -0.789279 1 Xe px 16 0.712530 1 Xe px - 14 -0.392086 1 Xe py 13 0.285548 1 Xe px - 11 -0.166676 1 Xe py - + 21 0.913114 1 Xe pz 20 0.891566 1 Xe py + 18 -0.824323 1 Xe pz 17 -0.804870 1 Xe py + 19 -0.410984 1 Xe px 16 0.371020 1 Xe px + 15 -0.330350 1 Xe pz 14 -0.322554 1 Xe py + Vector 31 Occ=0.000000D+00 E= 3.040506D-01 - MO Center= 2.1D-15, 3.0D-15, -9.1D-15, r^2= 5.0D+00 + MO Center= 2.4D-14, 6.3D-14, -4.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.336555 1 Xe pz 18 -1.206589 1 Xe pz - 15 -0.483543 1 Xe pz 12 -0.205555 1 Xe pz - + 20 1.001094 1 Xe py 17 -0.903748 1 Xe py + 21 -0.800587 1 Xe pz 18 0.722738 1 Xe pz + 19 0.392994 1 Xe px 14 -0.362179 1 Xe py + 16 -0.354780 1 Xe px 15 0.289639 1 Xe pz + 11 -0.153963 1 Xe py + Vector 32 Occ=0.000000D+00 E= 4.332285D-01 - MO Center= 8.7D-16, 1.7D-15, -2.1D-16, r^2= 1.9D+00 + MO Center= -5.0D-15, -1.5D-14, -3.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.268751 1 Xe dxz 35 -0.980408 1 Xe dxy - 38 0.851860 1 Xe dyz 30 0.429544 1 Xe dxz - 29 -0.331923 1 Xe dxy 32 0.288402 1 Xe dyz - 24 -0.151915 1 Xe dxz - + 37 0.867937 1 Xe dyy 35 0.757482 1 Xe dxy + 39 -0.749897 1 Xe dzz 31 0.293845 1 Xe dyy + 29 0.256450 1 Xe dxy 33 -0.253882 1 Xe dzz + 38 -0.250801 1 Xe dyz + Vector 33 Occ=0.000000D+00 E= 4.332285D-01 - MO Center= -1.1D-14, -5.9D-15, -1.0D-15, r^2= 1.9D+00 + MO Center= 6.7D-15, -1.1D-15, -2.5D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.490929 1 Xe dxy 38 0.868677 1 Xe dyz - 36 0.562504 1 Xe dxz 29 0.504763 1 Xe dxy - 32 0.294096 1 Xe dyz 30 0.190439 1 Xe dxz - 23 -0.178518 1 Xe dxy - + 34 1.016701 1 Xe dxx 39 -0.687551 1 Xe dzz + 28 0.344211 1 Xe dxx 37 -0.329150 1 Xe dyy + 35 -0.260304 1 Xe dxy 33 -0.232775 1 Xe dzz + Vector 34 Occ=0.000000D+00 E= 4.332285D-01 - MO Center= -2.0D-15, 8.7D-16, 3.9D-15, r^2= 1.9D+00 + MO Center= -1.2D-15, -6.2D-15, -9.9D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.338897 1 Xe dyz 36 -1.148085 1 Xe dxz - 32 0.453292 1 Xe dyz 30 -0.388691 1 Xe dxz - 35 -0.331802 1 Xe dxy 39 0.165678 1 Xe dzz - 26 -0.160314 1 Xe dyz - + 35 1.576803 1 Xe dxy 29 0.533836 1 Xe dxy + 37 -0.485633 1 Xe dyy 38 -0.330681 1 Xe dyz + 39 0.254943 1 Xe dzz 34 0.230690 1 Xe dxx + 23 -0.188800 1 Xe dxy 31 -0.164414 1 Xe dyy + Vector 35 Occ=0.000000D+00 E= 4.332285D-01 - MO Center= 2.2D-15, -4.2D-15, 1.0D-14, r^2= 1.9D+00 + MO Center= 2.1D-16, -3.7D-16, -9.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.986711 1 Xe dzz 37 -0.763870 1 Xe dyy - 33 0.334057 1 Xe dzz 31 -0.258613 1 Xe dyy - 36 0.242794 1 Xe dxz 34 -0.222841 1 Xe dxx - + 36 1.380533 1 Xe dxz 38 -1.133543 1 Xe dyz + 30 0.467388 1 Xe dxz 32 -0.383768 1 Xe dyz + 35 -0.319084 1 Xe dxy 24 -0.165300 1 Xe dxz + Vector 36 Occ=0.000000D+00 E= 4.332285D-01 - MO Center= -9.9D-16, -3.0D-15, -2.8D-15, r^2= 1.9D+00 + MO Center= -1.9D-16, 1.4D-16, -1.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.022709 1 Xe dxx 37 -0.708539 1 Xe dyy - 28 0.346244 1 Xe dxx 39 -0.314169 1 Xe dzz - 31 -0.239880 1 Xe dyy - + 38 1.356670 1 Xe dyz 36 1.178476 1 Xe dxz + 32 0.459309 1 Xe dyz 30 0.398980 1 Xe dxz + 35 0.273533 1 Xe dxy 26 -0.162442 1 Xe dyz + Vector 37 Occ=0.000000D+00 E= 1.353776D+00 - MO Center= -1.1D-16, -1.0D-16, -2.1D-16, r^2= 2.7D+00 + MO Center= 1.5D-16, 4.0D-16, 2.5D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.715139 1 Xe s 34 -2.750435 1 Xe dxx @@ -13143,22 +17640,126 @@ set dft:direct F 28 1.664443 1 Xe dxx 31 1.664443 1 Xe dyy 33 1.664443 1 Xe dzz 4 1.560346 1 Xe s 5 -1.559727 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.61E-4 2.63E-4 2.65E-4 5.31E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.56 0.56 0.56 0.57 0.57 0.57 0.11 0.0 0.0 0.0 +dft:xcrho 45 51 55 2.40E-2 2.62E-2 2.90E-2 2.54E-2 2.63E-2 2.76E-2 5.02E-4 0.0 0.0 0.0 +dft:tabcd 45 51 55 1.60E-2 2.05E-2 2.20E-2 1.95E-2 2.08E-2 2.27E-2 4.13E-4 0.0 0.0 0.0 +dft:ebf 45 51 55 1.30E-2 1.37E-2 1.40E-2 1.49E-2 1.53E-2 1.60E-2 2.91E-4 0.0 0.0 0.0 +dft:excf 45 51 55 1.00E-2 1.22E-2 1.60E-2 1.18E-2 1.23E-2 1.28E-2 2.33E-4 0.0 0.0 0.0 +dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 1.53E-3 1.54E-3 1.54E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.86E-5 4.17E-5 4.36E-5 8.73E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 8.40E-4 8.41E-4 8.42E-4 1.68E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 2.68E-3 2.69E-3 2.69E-3 5.38E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.56 0.56 0.56 0.57 0.57 0.57 0.11 0.0 0.0 0.0 +dft:dgemm 41 41 41 1.00E-3 1.75E-3 2.00E-3 2.45E-3 2.50E-3 2.53E-3 6.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 4.50E-3 5.00E-3 5.86E-3 5.88E-3 5.89E-3 5.89E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.74 0.74 0.74 0.75 0.75 0.75 0.75 0.0 0.0 0.0 +dft:total 1 1 1 0.76 0.77 0.77 0.78 0.78 0.78 0.78 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.85D+02 + with a timing overhead of 1.42D-04s - Task times cpu: 13.7s wall: 13.7s - - + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 T F T T F 1.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -13176,12 +17777,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local + Hartree-Fock (Exact) Exchange 1.000 VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -13193,7 +17794,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13208,7 +17809,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13217,18 +17818,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN5 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -13237,127 +17832,134 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 42.6 + Time prior to 1st pass: 42.6 - Time after variat. SCF: 472.9 - Time prior to 1st pass: 472.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7236.4627227182 -7.24D+03 5.77D-03 1.01D-02 475.3 - d= 0,ls=0.0,diis 2 -7236.4638702299 -1.15D-03 8.72D-04 5.28D-04 477.6 - d= 0,ls=0.0,diis 3 -7236.4639063268 -3.61D-05 1.49D-04 2.80D-06 480.0 - d= 0,ls=0.0,diis 4 -7236.4639066961 -3.69D-07 1.10D-05 1.61D-08 482.4 - d= 0,ls=0.0,diis 5 -7236.4639066984 -2.33D-09 6.22D-07 1.10D-10 484.7 + d= 0,ls=0.0,diis 1 -7236.4627224681 -7.24D+03 5.77D-03 1.01D-02 42.7 + d= 0,ls=0.0,diis 2 -7236.4638700234 -1.15D-03 8.72D-04 5.28D-04 42.8 + d= 0,ls=0.0,diis 3 -7236.4639063268 -3.63D-05 1.49D-04 2.80D-06 42.9 + d= 0,ls=0.0,diis 4 -7236.4639066956 -3.69D-07 1.10D-05 1.61D-08 43.0 + d= 0,ls=0.0,diis 5 -7236.4639066980 -2.34D-09 6.21D-07 1.10D-10 43.1 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7236.463906698415 - One electron energy = -9932.496481532628 - Coulomb energy = 2880.160712160682 - Exchange-Corr. energy = -184.128137326469 + Total DFT energy = -7236.463906697953 + One electron energy = -9932.496481943232 + Coulomb energy = 2880.160712586008 + Exchange-Corr. energy = -184.128137340730 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000032108 - Total iterative time = 11.8s - + Total iterative time = 0.6s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-6.079209D+00 - MO Center= 2.2D-16, 4.4D-16, -4.1D-16, r^2= 1.9D-01 + MO Center= -3.2D-16, 9.3D-17, -2.8D-18, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.015795 1 Xe py 11 0.621962 1 Xe py - 13 -0.503302 1 Xe px 15 0.365342 1 Xe pz - 10 -0.308168 1 Xe px 12 0.223696 1 Xe pz - 8 -0.182066 1 Xe py - + 13 1.180133 1 Xe px 10 0.722585 1 Xe px + 7 -0.211522 1 Xe px 14 0.156863 1 Xe py + Vector 18 Occ=2.000000D+00 E=-6.079209D+00 - MO Center= -8.0D-16, 7.6D-16, 8.2D-16, r^2= 1.9D-01 + MO Center= -9.6D-17, -1.6D-16, 1.8D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.114172 1 Xe pz 12 0.682198 1 Xe pz - 14 -0.419331 1 Xe py 11 -0.256753 1 Xe py - 9 -0.199699 1 Xe pz - + 15 1.186922 1 Xe pz 12 0.726742 1 Xe pz + 9 -0.212739 1 Xe pz + Vector 19 Occ=2.000000D+00 E=-2.843629D+00 - MO Center= 1.3D-15, 1.2D-17, -9.0D-17, r^2= 2.5D-01 + MO Center= 2.8D-16, 1.9D-16, -3.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.865353 1 Xe dxz 24 -0.741746 1 Xe dxz - + 33 1.071997 1 Xe dzz 31 -0.631530 1 Xe dyy + 28 -0.440467 1 Xe dxx 27 -0.426273 1 Xe dzz + 25 0.251124 1 Xe dyy 22 0.175149 1 Xe dxx + Vector 20 Occ=2.000000D+00 E=-2.843629D+00 - MO Center= -4.0D-16, 9.5D-17, -1.1D-17, r^2= 2.5D-01 + MO Center= -5.1D-16, 3.2D-16, 1.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.865824 1 Xe dxy 23 -0.741934 1 Xe dxy - + 28 0.979660 1 Xe dxx 31 -0.871619 1 Xe dyy + 22 -0.389556 1 Xe dxx 25 0.346594 1 Xe dyy + 30 -0.151884 1 Xe dxz + Vector 21 Occ=2.000000D+00 E=-2.843629D+00 - MO Center= 1.4D-17, -1.4D-16, 4.2D-16, r^2= 2.5D-01 + MO Center= -4.8D-17, -1.8D-16, -2.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.838735 1 Xe dyz 26 -0.731162 1 Xe dyz - 31 -0.189563 1 Xe dyy - + 29 1.834632 1 Xe dxy 23 -0.729530 1 Xe dxy + 30 0.280166 1 Xe dxz 32 0.193014 1 Xe dyz + Vector 22 Occ=2.000000D+00 E=-2.843629D+00 - MO Center= -2.5D-16, -6.5D-16, -9.7D-16, r^2= 2.5D-01 + MO Center= -8.6D-17, -6.5D-17, -1.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.056089 1 Xe dyy 28 -0.624449 1 Xe dxx - 33 -0.431640 1 Xe dzz 25 -0.419947 1 Xe dyy - 32 0.323398 1 Xe dyz 22 0.248308 1 Xe dxx - 27 0.171639 1 Xe dzz - + 30 1.604337 1 Xe dxz 32 0.882601 1 Xe dyz + 24 -0.637955 1 Xe dxz 26 -0.350961 1 Xe dyz + 29 -0.344114 1 Xe dxy + Vector 23 Occ=2.000000D+00 E=-2.843629D+00 - MO Center= 1.3D-16, -9.2D-18, -3.1D-16, r^2= 2.5D-01 + MO Center= -1.7D-16, 3.3D-16, 3.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.982696 1 Xe dzz 28 -0.875450 1 Xe dxx - 27 -0.390763 1 Xe dzz 22 0.348117 1 Xe dxx - + 32 1.633991 1 Xe dyz 30 -0.901715 1 Xe dxz + 26 -0.649747 1 Xe dyz 24 0.358562 1 Xe dxz + Vector 24 Occ=2.000000D+00 E=-9.963876D-01 - MO Center= -2.4D-15, -7.8D-16, -2.1D-15, r^2= 1.2D+00 + MO Center= -1.1D-15, 2.2D-15, -3.2D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.696801 1 Xe s 4 0.522465 1 Xe s 6 -0.473636 1 Xe s 3 -0.275084 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-5.048812D-01 - MO Center= 4.8D-15, -4.1D-15, -2.4D-16, r^2= 1.7D+00 + MO Center= 7.9D-15, 1.3D-15, 7.9D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.915608 1 Xe px 13 0.541106 1 Xe px - 17 -0.253881 1 Xe py 10 0.242729 1 Xe px - 19 0.219913 1 Xe px 14 -0.150039 1 Xe py - + 18 0.776831 1 Xe pz 16 0.547039 1 Xe px + 15 0.459092 1 Xe pz 13 0.323289 1 Xe px + 12 0.205939 1 Xe pz 21 0.186581 1 Xe pz + Vector 26 Occ=2.000000D+00 E=-5.048812D-01 - MO Center= -3.1D-15, -2.0D-15, -1.9D-15, r^2= 1.7D+00 + MO Center= -2.9D-15, 1.8D-15, -3.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.915009 1 Xe py 14 0.540752 1 Xe py - 16 0.253698 1 Xe px 11 0.242570 1 Xe py - 20 0.219769 1 Xe py - + 17 0.842162 1 Xe py 14 0.497701 1 Xe py + 16 0.355193 1 Xe px 18 -0.259604 1 Xe pz + 11 0.223259 1 Xe py 13 0.209912 1 Xe px + 20 0.202272 1 Xe py 15 -0.153421 1 Xe pz + Vector 27 Occ=2.000000D+00 E=-5.048812D-01 - MO Center= 7.2D-16, 1.6D-15, 1.8D-15, r^2= 1.7D+00 + MO Center= 4.1D-15, 8.9D-16, -4.6D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.949528 1 Xe pz 15 0.561152 1 Xe pz - 12 0.251721 1 Xe pz 21 0.228060 1 Xe pz - + 16 0.690927 1 Xe px 18 -0.481595 1 Xe pz + 17 -0.439863 1 Xe py 13 0.408324 1 Xe px + 15 -0.284613 1 Xe pz 14 -0.259951 1 Xe py + 10 0.183166 1 Xe px 19 0.165948 1 Xe px + Vector 28 Occ=0.000000D+00 E= 2.625561D-01 - MO Center= -1.9D-14, -9.5D-15, -7.0D-16, r^2= 4.3D+00 + MO Center= -3.4D-14, 7.6D-15, -4.2D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.155054 1 Xe s 5 1.709561 1 Xe s @@ -13365,77 +17967,81 @@ set dft:direct F 39 -1.329296 1 Xe dzz 4 0.762148 1 Xe s 28 0.704120 1 Xe dxx 31 0.704120 1 Xe dyy 33 0.704120 1 Xe dzz 3 -0.386473 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 3.040506D-01 - MO Center= 1.9D-14, 2.3D-14, 2.1D-15, r^2= 5.0D+00 + MO Center= -5.5D-15, 4.9D-15, 4.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.080847 1 Xe px 16 -0.975746 1 Xe px - 20 0.786277 1 Xe py 17 -0.709819 1 Xe py - 13 -0.391033 1 Xe px 14 -0.284462 1 Xe py - 10 -0.166228 1 Xe px - + 21 1.310406 1 Xe pz 18 -1.182983 1 Xe pz + 15 -0.474083 1 Xe pz 20 0.214627 1 Xe py + 12 -0.201533 1 Xe pz 17 -0.193757 1 Xe py + 19 0.185324 1 Xe px 16 -0.167303 1 Xe px + Vector 30 Occ=0.000000D+00 E= 3.040506D-01 - MO Center= 9.6D-15, -7.9D-16, -2.3D-16, r^2= 5.0D+00 + MO Center= 4.6D-16, 7.5D-15, -9.6D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.083757 1 Xe py 17 -0.978373 1 Xe py - 19 -0.789279 1 Xe px 16 0.712530 1 Xe px - 14 -0.392086 1 Xe py 13 0.285548 1 Xe px - 11 -0.166676 1 Xe py - + 20 1.093499 1 Xe py 17 -0.987168 1 Xe py + 19 0.722965 1 Xe px 16 -0.652664 1 Xe px + 14 -0.395610 1 Xe py 21 -0.281346 1 Xe pz + 13 -0.261557 1 Xe px 18 0.253988 1 Xe pz + 11 -0.168174 1 Xe py + Vector 31 Occ=0.000000D+00 E= 3.040506D-01 - MO Center= 2.1D-15, 3.0D-15, -9.1D-15, r^2= 5.0D+00 + MO Center= 3.4D-14, 1.1D-14, 4.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.336555 1 Xe pz 18 -1.206589 1 Xe pz - 15 -0.483543 1 Xe pz 12 -0.205555 1 Xe pz - + 19 1.113800 1 Xe px 16 -1.005495 1 Xe px + 20 -0.745499 1 Xe py 17 0.673007 1 Xe py + 13 -0.402955 1 Xe px 14 0.269709 1 Xe py + 10 -0.171296 1 Xe px + Vector 32 Occ=0.000000D+00 E= 4.332285D-01 - MO Center= 8.7D-16, 1.7D-15, -2.1D-16, r^2= 1.9D+00 + MO Center= 3.7D-15, -7.1D-16, -2.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.268751 1 Xe dxz 35 -0.980408 1 Xe dxy - 38 0.851860 1 Xe dyz 30 0.429544 1 Xe dxz - 29 -0.331923 1 Xe dxy 32 0.288402 1 Xe dyz - 24 -0.151915 1 Xe dxz - + 39 1.020359 1 Xe dzz 34 -0.695142 1 Xe dxx + 33 0.345449 1 Xe dzz 37 -0.325217 1 Xe dyy + 28 -0.235345 1 Xe dxx 35 -0.163823 1 Xe dxy + Vector 33 Occ=0.000000D+00 E= 4.332285D-01 - MO Center= -1.1D-14, -5.9D-15, -1.0D-15, r^2= 1.9D+00 + MO Center= -3.6D-15, -5.3D-15, -4.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.490929 1 Xe dxy 38 0.868677 1 Xe dyz - 36 0.562504 1 Xe dxz 29 0.504763 1 Xe dxy - 32 0.294096 1 Xe dyz 30 0.190439 1 Xe dxz - 23 -0.178518 1 Xe dxy - + 38 1.312368 1 Xe dyz 37 0.684590 1 Xe dyy + 34 -0.545314 1 Xe dxx 32 0.444310 1 Xe dyz + 31 0.231772 1 Xe dyy 28 -0.184619 1 Xe dxx + 26 -0.157138 1 Xe dyz + Vector 34 Occ=0.000000D+00 E= 4.332285D-01 - MO Center= -2.0D-15, 8.7D-16, 3.9D-15, r^2= 1.9D+00 + MO Center= 1.7D-15, -1.0D-14, 8.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.338897 1 Xe dyz 36 -1.148085 1 Xe dxz - 32 0.453292 1 Xe dyz 30 -0.388691 1 Xe dxz - 35 -0.331802 1 Xe dxy 39 0.165678 1 Xe dzz - 26 -0.160314 1 Xe dyz - + 38 0.965897 1 Xe dyz 35 0.922816 1 Xe dxy + 36 -0.618485 1 Xe dxz 37 -0.592051 1 Xe dyy + 34 0.442512 1 Xe dxx 32 0.327011 1 Xe dyz + 29 0.312425 1 Xe dxy 30 -0.209392 1 Xe dxz + 31 -0.200443 1 Xe dyy + Vector 35 Occ=0.000000D+00 E= 4.332285D-01 - MO Center= 2.2D-15, -4.2D-15, 1.0D-14, r^2= 1.9D+00 + MO Center= 3.0D-15, -2.5D-14, -3.4D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.986711 1 Xe dzz 37 -0.763870 1 Xe dyy - 33 0.334057 1 Xe dzz 31 -0.258613 1 Xe dyy - 36 0.242794 1 Xe dxz 34 -0.222841 1 Xe dxx - + 36 1.703833 1 Xe dxz 30 0.576843 1 Xe dxz + 38 0.322557 1 Xe dyz 35 0.315235 1 Xe dxy + 37 -0.256750 1 Xe dyy 24 -0.204010 1 Xe dxz + Vector 36 Occ=0.000000D+00 E= 4.332285D-01 - MO Center= -9.9D-16, -3.0D-15, -2.8D-15, r^2= 1.9D+00 + MO Center= -7.3D-15, 2.5D-15, 2.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.022709 1 Xe dxx 37 -0.708539 1 Xe dyy - 28 0.346244 1 Xe dxx 39 -0.314169 1 Xe dzz - 31 -0.239880 1 Xe dyy - + 35 1.522130 1 Xe dxy 38 -0.738335 1 Xe dyz + 29 0.515327 1 Xe dxy 34 -0.332563 1 Xe dxx + 37 0.332592 1 Xe dyy 32 -0.249968 1 Xe dyz + 23 -0.182254 1 Xe dxy + Vector 37 Occ=0.000000D+00 E= 1.353776D+00 - MO Center= -1.1D-16, -1.0D-16, -2.1D-16, r^2= 2.7D+00 + MO Center= 6.1D-17, 1.5D-16, -7.5D-17, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.715139 1 Xe s 34 -2.750435 1 Xe dxx @@ -13443,22 +18049,126 @@ set dft:direct F 28 1.664443 1 Xe dxx 31 1.664443 1 Xe dyy 33 1.664443 1 Xe dzz 4 1.560346 1 Xe s 5 -1.559727 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.62E-4 2.64E-4 2.66E-4 5.32E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.56 0.56 0.57 0.57 0.57 0.57 0.11 0.0 0.0 0.0 +dft:xcrho 35 50 65 2.10E-2 2.40E-2 2.70E-2 2.56E-2 2.63E-2 2.72E-2 4.18E-4 0.0 0.0 0.0 +dft:tabcd 35 50 65 1.60E-2 1.90E-2 2.40E-2 1.96E-2 2.06E-2 2.18E-2 3.35E-4 0.0 0.0 0.0 +dft:ebf 35 50 65 1.50E-2 1.77E-2 2.10E-2 1.46E-2 1.53E-2 1.63E-2 2.51E-4 0.0 0.0 0.0 +dft:excf 35 50 65 1.30E-2 1.40E-2 1.50E-2 1.18E-2 1.25E-2 1.33E-2 2.04E-4 0.0 0.0 0.0 +dft:diag 6 6 6 2.00E-3 2.00E-3 2.00E-3 1.55E-3 1.55E-3 1.56E-3 2.60E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.91E-5 4.23E-5 4.51E-5 9.01E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 8.37E-4 8.38E-4 8.42E-4 1.68E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.50E-3 3.00E-3 2.69E-3 2.69E-3 2.69E-3 5.39E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.56 0.56 0.57 0.57 0.57 0.57 0.11 0.0 0.0 0.0 +dft:dgemm 41 41 41 1.00E-3 1.75E-3 2.00E-3 2.46E-3 2.51E-3 2.52E-3 6.15E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 4.75E-3 6.00E-3 5.90E-3 5.92E-3 5.93E-3 5.93E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.73 0.74 0.75 0.75 0.75 0.75 0.75 0.0 0.0 0.0 +dft:total 1 1 1 0.76 0.77 0.77 0.78 0.78 0.78 0.78 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.81D+02 + with a timing overhead of 5.62D-05s - Task times cpu: 13.7s wall: 13.7s - - + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -13476,12 +18186,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -13493,7 +18203,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13508,7 +18218,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13517,18 +18227,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PW91 LDA Correlation (JP Perdew, Y Wang, Phys.Rev.B 45, 13244 (1992) doi:10.1103/PhysRevB.45.13244) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -13537,132 +18241,137 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 43.3 + Time prior to 1st pass: 43.3 - Time after variat. SCF: 486.6 - Time prior to 1st pass: 486.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7236.4407817104 -7.24D+03 5.72D-03 1.00D-02 489.0 - d= 0,ls=0.0,diis 2 -7236.4419049440 -1.12D-03 8.64D-04 5.17D-04 491.3 - d= 0,ls=0.0,diis 3 -7236.4419403516 -3.54D-05 1.47D-04 2.71D-06 493.7 - d= 0,ls=0.0,diis 4 -7236.4419407114 -3.60D-07 1.09D-05 1.61D-08 496.0 - d= 0,ls=0.0,diis 5 -7236.4419407137 -2.31D-09 6.21D-07 1.08D-10 498.4 + d= 0,ls=0.0,diis 1 -7236.4407814590 -7.24D+03 5.72D-03 1.00D-02 43.5 + d= 0,ls=0.0,diis 2 -7236.4419047358 -1.12D-03 8.64D-04 5.17D-04 43.6 + d= 0,ls=0.0,diis 3 -7236.4419403517 -3.56D-05 1.47D-04 2.71D-06 43.7 + d= 0,ls=0.0,diis 4 -7236.4419407109 -3.59D-07 1.09D-05 1.61D-08 43.8 + d= 0,ls=0.0,diis 5 -7236.4419407132 -2.31D-09 6.20D-07 1.08D-10 43.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7236.441940713691 - One electron energy = -9932.479403245643 - Coulomb energy = 2880.143145524165 - Exchange-Corr. energy = -184.105682992214 + Total DFT energy = -7236.441940713226 + One electron energy = -9932.479403657930 + Coulomb energy = 2880.143145951251 + Exchange-Corr. energy = -184.105683006548 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000032164 - Total iterative time = 11.8s - + Total iterative time = 0.6s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-6.079005D+00 - MO Center= -2.2D-16, 1.3D-15, 1.6D-16, r^2= 1.9D-01 + MO Center= 1.6D-16, 4.3D-16, 2.3D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.105879 1 Xe px 10 0.677120 1 Xe px - 15 -0.434676 1 Xe pz 12 -0.266148 1 Xe pz - 7 -0.198212 1 Xe px - + 14 1.012147 1 Xe py 11 0.619728 1 Xe py + 13 0.581727 1 Xe px 10 0.356186 1 Xe px + 15 -0.236169 1 Xe pz 8 -0.181412 1 Xe py + Vector 18 Occ=2.000000D+00 E=-6.079005D+00 - MO Center= 4.8D-16, 7.0D-17, 4.1D-16, r^2= 1.9D-01 + MO Center= 4.0D-17, -7.0D-16, -2.0D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.099447 1 Xe pz 12 0.673181 1 Xe pz - 13 0.418318 1 Xe px 10 0.256132 1 Xe px - 9 -0.197059 1 Xe pz 14 -0.186684 1 Xe py - + 15 1.079050 1 Xe pz 12 0.660692 1 Xe pz + 14 0.415769 1 Xe py 13 -0.285325 1 Xe px + 11 0.254572 1 Xe py 9 -0.193404 1 Xe pz + 10 -0.174702 1 Xe px + Vector 19 Occ=2.000000D+00 E=-2.843434D+00 - MO Center= -7.6D-17, 9.3D-17, 3.9D-17, r^2= 2.5D-01 + MO Center= -5.9D-17, 1.2D-16, 5.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.253646 1 Xe dxz 32 1.257262 1 Xe dyz - 29 0.581242 1 Xe dxy 24 -0.498503 1 Xe dxz - 26 -0.499941 1 Xe dyz 23 -0.231127 1 Xe dxy - + 33 1.069315 1 Xe dzz 31 -0.652057 1 Xe dyy + 27 -0.425205 1 Xe dzz 28 -0.417258 1 Xe dxx + 25 0.259286 1 Xe dyy 22 0.165920 1 Xe dxx + Vector 20 Occ=2.000000D+00 E=-2.843434D+00 - MO Center= 1.3D-16, -2.2D-16, -1.4D-16, r^2= 2.5D-01 + MO Center= -2.0D-16, 5.8D-17, 1.3D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -1.350382 1 Xe dyz 30 1.280091 1 Xe dxz - 26 0.536970 1 Xe dyz 24 -0.509019 1 Xe dxz - 29 0.161198 1 Xe dxy - + 29 1.856811 1 Xe dxy 23 -0.738348 1 Xe dxy + Vector 21 Occ=2.000000D+00 E=-2.843434D+00 - MO Center= -7.2D-16, -7.6D-16, 3.1D-16, r^2= 2.5D-01 + MO Center= -1.2D-16, -2.5D-17, 2.1D-19, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.767968 1 Xe dxy 23 -0.703020 1 Xe dxy - 30 -0.529156 1 Xe dxz 32 -0.289600 1 Xe dyz - 24 0.210415 1 Xe dxz - + 30 1.792987 1 Xe dxz 24 -0.712968 1 Xe dxz + 32 -0.261207 1 Xe dyz 28 0.239065 1 Xe dxx + 31 -0.176205 1 Xe dyy 29 0.152429 1 Xe dxy + Vector 22 Occ=2.000000D+00 E=-2.843434D+00 - MO Center= -6.4D-16, -7.2D-16, -9.2D-18, r^2= 2.5D-01 + MO Center= 2.3D-17, 1.2D-16, -1.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.074235 1 Xe dyy 28 -0.617814 1 Xe dxx - 33 -0.456421 1 Xe dzz 25 -0.427162 1 Xe dyy - 22 0.245669 1 Xe dxx 27 0.181493 1 Xe dzz - + 28 0.940137 1 Xe dxx 31 -0.823320 1 Xe dyy + 30 -0.476864 1 Xe dxz 22 -0.373839 1 Xe dxx + 25 0.327387 1 Xe dyy 32 -0.307956 1 Xe dyz + 24 0.189622 1 Xe dxz + Vector 23 Occ=2.000000D+00 E=-2.843434D+00 - MO Center= -3.9D-16, 1.3D-18, 4.1D-16, r^2= 2.5D-01 + MO Center= 8.8D-17, 5.0D-16, -2.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.976929 1 Xe dzz 28 -0.884123 1 Xe dxx - 27 -0.388469 1 Xe dzz 22 0.351565 1 Xe dxx - + 32 1.822453 1 Xe dyz 26 -0.724685 1 Xe dyz + 28 0.200882 1 Xe dxx 30 0.180376 1 Xe dxz + 31 -0.160684 1 Xe dyy + Vector 24 Occ=2.000000D+00 E=-9.962624D-01 - MO Center= 4.4D-15, 1.4D-14, -7.9D-15, r^2= 1.2D+00 + MO Center= -3.9D-15, -1.7D-15, 5.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.696636 1 Xe s 4 0.522423 1 Xe s 6 -0.473919 1 Xe s 3 -0.275049 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-5.047998D-01 - MO Center= -9.9D-15, -7.7D-15, 2.9D-15, r^2= 1.7D+00 + MO Center= -1.8D-15, -1.7D-15, 9.7D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.882891 1 Xe px 13 0.521805 1 Xe px - 18 -0.346545 1 Xe pz 10 0.234073 1 Xe px - 19 0.212281 1 Xe px 15 -0.204815 1 Xe pz - + 17 0.913728 1 Xe py 14 0.540031 1 Xe py + 11 0.242248 1 Xe py 20 0.219696 1 Xe py + 18 0.202000 1 Xe pz 16 0.163544 1 Xe px + Vector 26 Occ=2.000000D+00 E=-5.047998D-01 - MO Center= 2.1D-15, 5.9D-15, 1.3D-15, r^2= 1.7D+00 + MO Center= 3.1D-15, -8.2D-16, 1.6D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.867311 1 Xe pz 15 0.512597 1 Xe pz - 16 0.350456 1 Xe px 12 0.229942 1 Xe pz - 21 0.208535 1 Xe pz 13 0.207126 1 Xe px - 17 0.165533 1 Xe py - + 16 0.867459 1 Xe px 13 0.512685 1 Xe px + 18 -0.380669 1 Xe pz 10 0.229981 1 Xe px + 15 -0.224982 1 Xe pz 19 0.208571 1 Xe px + Vector 27 Occ=2.000000D+00 E=-5.047998D-01 - MO Center= 5.1D-15, -5.2D-15, -1.5D-15, r^2= 1.7D+00 + MO Center= 5.9D-16, 2.6D-15, -1.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.933910 1 Xe py 14 0.551959 1 Xe py - 11 0.247599 1 Xe py 20 0.224548 1 Xe py - 18 -0.173572 1 Xe pz - + 18 0.846603 1 Xe pz 15 0.500358 1 Xe pz + 16 0.351024 1 Xe px 17 -0.249989 1 Xe py + 12 0.224452 1 Xe pz 13 0.207462 1 Xe px + 21 0.203556 1 Xe pz + Vector 28 Occ=0.000000D+00 E= 2.624928D-01 - MO Center= 7.1D-14, 2.8D-13, -1.6D-13, r^2= 4.3D+00 + MO Center= -6.5D-14, -5.3D-14, 1.2D-13, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.155289 1 Xe s 5 1.709554 1 Xe s @@ -13670,70 +18379,84 @@ set dft:direct F 39 -1.329426 1 Xe dzz 4 0.762231 1 Xe s 28 0.704179 1 Xe dxx 31 0.704179 1 Xe dyy 33 0.704179 1 Xe dzz 3 -0.386488 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 3.040306D-01 - MO Center= -1.9D-16, -1.9D-14, 1.8D-13, r^2= 5.0D+00 + MO Center= 2.6D-15, 8.4D-15, -1.5D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.334486 1 Xe pz 18 -1.204893 1 Xe pz - 15 -0.482892 1 Xe pz 12 -0.205280 1 Xe pz - + 20 1.082580 1 Xe py 17 -0.977450 1 Xe py + 21 0.687895 1 Xe pz 18 -0.621093 1 Xe pz + 14 -0.391738 1 Xe py 19 0.390261 1 Xe px + 16 -0.352363 1 Xe px 15 -0.248919 1 Xe pz + 11 -0.166530 1 Xe py + Vector 30 Occ=0.000000D+00 E= 3.040306D-01 - MO Center= 1.1D-14, -2.5D-13, -2.4D-14, r^2= 5.0D+00 + MO Center= 1.0D-13, -5.2D-15, -5.8D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.333051 1 Xe py 17 -1.203598 1 Xe py - 14 -0.482373 1 Xe py 11 -0.205059 1 Xe py - + 19 1.185911 1 Xe px 16 -1.070746 1 Xe px + 21 -0.624629 1 Xe pz 18 0.563971 1 Xe pz + 13 -0.429129 1 Xe px 15 0.226026 1 Xe pz + 10 -0.182425 1 Xe px + Vector 31 Occ=0.000000D+00 E= 3.040306D-01 - MO Center= -8.7D-14, -1.3D-15, -8.2D-15, r^2= 5.0D+00 + MO Center= -3.5D-14, 5.8D-14, -7.1D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.339092 1 Xe px 16 -1.209052 1 Xe px - 13 -0.484559 1 Xe px 10 -0.205988 1 Xe px - + 21 0.966500 1 Xe pz 18 -0.872642 1 Xe pz + 20 -0.790295 1 Xe py 17 0.713549 1 Xe py + 19 0.488666 1 Xe px 16 -0.441211 1 Xe px + 15 -0.349734 1 Xe pz 14 0.285973 1 Xe py + 13 -0.176827 1 Xe px + Vector 32 Occ=0.000000D+00 E= 4.332723D-01 - MO Center= -3.0D-15, 6.3D-15, -1.2D-15, r^2= 1.9D+00 + MO Center= -4.7D-16, 1.5D-15, -9.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.675653 1 Xe dxy 29 0.567311 1 Xe dxy - 36 -0.459474 1 Xe dxz 38 -0.418409 1 Xe dyz - 23 -0.200639 1 Xe dxy 34 0.168553 1 Xe dxx - 37 -0.163731 1 Xe dyy 30 -0.155560 1 Xe dxz - + 35 1.486684 1 Xe dxy 36 -0.990357 1 Xe dxz + 29 0.503333 1 Xe dxy 30 -0.335296 1 Xe dxz + 38 0.333107 1 Xe dyz 23 -0.178012 1 Xe dxy + Vector 33 Occ=0.000000D+00 E= 4.332723D-01 - MO Center= 4.4D-15, -5.5D-16, 8.6D-15, r^2= 1.9D+00 + MO Center= 7.7D-16, 2.5D-15, 2.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.733682 1 Xe dxz 30 0.586957 1 Xe dxz - 35 0.393252 1 Xe dxy 37 -0.214741 1 Xe dyy - 24 -0.207587 1 Xe dxz - + 36 1.118577 1 Xe dxz 35 0.691428 1 Xe dxy + 39 0.657949 1 Xe dzz 37 -0.490305 1 Xe dyy + 38 0.415198 1 Xe dyz 30 0.378707 1 Xe dxz + 29 0.234091 1 Xe dxy 33 0.222756 1 Xe dzz + 34 -0.167644 1 Xe dxx 31 -0.165998 1 Xe dyy + Vector 34 Occ=0.000000D+00 E= 4.332723D-01 - MO Center= 6.1D-16, -5.3D-15, 2.0D-15, r^2= 1.9D+00 + MO Center= 2.8D-15, -9.6D-16, -1.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.766286 1 Xe dyz 32 0.597995 1 Xe dyz - 35 0.427492 1 Xe dxy 26 -0.211491 1 Xe dyz - + 36 0.987980 1 Xe dxz 39 -0.806792 1 Xe dzz + 35 0.558761 1 Xe dxy 37 0.408757 1 Xe dyy + 34 0.398035 1 Xe dxx 30 0.334492 1 Xe dxz + 33 -0.273148 1 Xe dzz 38 0.251608 1 Xe dyz + 29 0.189175 1 Xe dxy + Vector 35 Occ=0.000000D+00 E= 4.332723D-01 - MO Center= 1.5D-15, -1.2D-14, -7.1D-17, r^2= 1.9D+00 + MO Center= -6.0D-17, 1.8D-15, 2.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.914538 1 Xe dyy 34 -0.830370 1 Xe dxx - 35 0.398993 1 Xe dxy 31 0.309627 1 Xe dyy - 28 -0.281131 1 Xe dxx 36 0.269712 1 Xe dxz - + 38 1.650967 1 Xe dyz 32 0.558953 1 Xe dyz + 35 -0.479691 1 Xe dxy 34 -0.285543 1 Xe dxx + 37 0.284704 1 Xe dyy 26 -0.197683 1 Xe dyz + 29 -0.162405 1 Xe dxy 36 -0.153289 1 Xe dxz + Vector 36 Occ=0.000000D+00 E= 4.332723D-01 - MO Center= -1.1D-15, -1.5D-15, 4.7D-15, r^2= 1.9D+00 + MO Center= -6.5D-15, -1.1D-14, 4.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.043007 1 Xe dzz 34 -0.604646 1 Xe dxx - 37 -0.438361 1 Xe dyy 33 0.353121 1 Xe dzz - 28 -0.204710 1 Xe dxx - + 34 0.912914 1 Xe dxx 37 -0.782570 1 Xe dyy + 38 0.481798 1 Xe dyz 28 0.309077 1 Xe dxx + 35 -0.271772 1 Xe dxy 36 -0.269915 1 Xe dxz + 31 -0.264948 1 Xe dyy 32 0.163118 1 Xe dyz + Vector 37 Occ=0.000000D+00 E= 1.353817D+00 - MO Center= 1.9D-16, 5.8D-16, -1.3D-16, r^2= 2.7D+00 + MO Center= -2.0D-16, 9.3D-17, 9.7D-17, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.714951 1 Xe s 34 -2.750405 1 Xe dxx @@ -13741,22 +18464,126 @@ set dft:direct F 28 1.664534 1 Xe dxx 31 1.664534 1 Xe dyy 33 1.664534 1 Xe dzz 4 1.560524 1 Xe s 5 -1.559918 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 7.50E-4 1.00E-3 2.63E-4 2.65E-4 2.67E-4 5.34E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.55 0.56 0.56 0.56 0.56 0.56 0.11 0.0 0.0 0.0 +dft:xcrho 40 51 60 2.40E-2 2.72E-2 3.00E-2 2.53E-2 2.63E-2 2.71E-2 4.51E-4 0.0 0.0 0.0 +dft:tabcd 40 51 60 1.90E-2 1.90E-2 1.90E-2 1.96E-2 2.04E-2 2.20E-2 3.67E-4 0.0 0.0 0.0 +dft:ebf 40 51 60 1.50E-2 1.60E-2 1.70E-2 1.50E-2 1.53E-2 1.57E-2 2.62E-4 0.0 0.0 0.0 +dft:excf 40 51 60 7.00E-3 8.75E-3 1.00E-2 8.74E-3 9.09E-3 9.59E-3 1.60E-4 0.0 0.0 0.0 +dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 1.54E-3 1.54E-3 1.54E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.08E-5 4.30E-5 4.58E-5 9.16E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 2.00E-3 2.00E-3 2.00E-3 8.43E-4 8.44E-4 8.45E-4 1.69E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 2.70E-3 2.70E-3 2.70E-3 5.41E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.56 0.56 0.56 0.56 0.56 0.56 0.11 0.0 0.0 0.0 +dft:dgemm 41 41 41 3.00E-3 3.00E-3 3.00E-3 2.49E-3 2.54E-3 2.56E-3 6.24E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.00E-3 6.00E-3 6.04E-3 6.06E-3 6.07E-3 6.07E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.73 0.74 0.74 0.74 0.74 0.74 0.74 0.0 0.0 0.0 +dft:total 1 1 1 0.76 0.76 0.77 0.77 0.77 0.77 0.77 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.85D+02 + with a timing overhead of 1.42D-04s - Task times cpu: 13.6s wall: 13.6s - - + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 T T F F F 1.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -13774,12 +18601,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -13791,7 +18618,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13806,7 +18633,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13815,18 +18642,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B97 Correlation (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -13835,133 +18656,133 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 44.1 + Time prior to 1st pass: 44.1 - Time after variat. SCF: 500.2 - Time prior to 1st pass: 500.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7235.2267656153 -7.24D+03 4.85D-03 7.78D-03 502.8 - d= 0,ls=0.0,diis 2 -7235.2276775001 -9.12D-04 7.31D-04 3.90D-04 505.4 - d= 0,ls=0.0,diis 3 -7235.2277036084 -2.61D-05 1.43D-04 2.52D-06 508.0 - d= 0,ls=0.0,diis 4 -7235.2277040003 -3.92D-07 1.58D-05 4.57D-08 510.6 - d= 0,ls=0.0,diis 5 -7235.2277040066 -6.27D-09 8.97D-07 1.85D-10 513.2 + d= 0,ls=0.0,diis 1 -7235.2267659393 -7.24D+03 4.85D-03 7.78D-03 44.3 + d= 0,ls=0.0,diis 2 -7235.2276777704 -9.12D-04 7.31D-04 3.90D-04 44.4 + d= 0,ls=0.0,diis 3 -7235.2277036072 -2.58D-05 1.43D-04 2.52D-06 44.6 + d= 0,ls=0.0,diis 4 -7235.2277040000 -3.93D-07 1.58D-05 4.58D-08 44.8 + d= 0,ls=0.0,diis 5 -7235.2277040063 -6.28D-09 8.98D-07 1.85D-10 44.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7235.227704006567 - One electron energy = -9932.246194783749 - Coulomb energy = 2879.900434947830 - Exchange-Corr. energy = -182.881944170648 + Total DFT energy = -7235.227704006325 + One electron energy = -9932.246194708096 + Coulomb energy = 2879.900434868699 + Exchange-Corr. energy = -182.881944166928 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000032454 - Total iterative time = 12.9s - + Total iterative time = 0.8s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-6.059492D+00 - MO Center= 8.4D-16, -3.9D-16, 2.0D-16, r^2= 1.9D-01 + MO Center= 2.4D-16, -2.7D-16, 2.2D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.051728 1 Xe py 11 0.644256 1 Xe py - 15 -0.441470 1 Xe pz 13 -0.341665 1 Xe px - 12 -0.270431 1 Xe pz 10 -0.209294 1 Xe px - 8 -0.188641 1 Xe py - + 15 -0.835999 1 Xe pz 13 0.780063 1 Xe px + 12 -0.512107 1 Xe pz 10 0.477842 1 Xe px + 14 0.332222 1 Xe py 11 0.203509 1 Xe py + Vector 18 Occ=2.000000D+00 E=-6.059492D+00 - MO Center= -8.2D-17, 6.1D-17, -1.3D-16, r^2= 1.9D-01 + MO Center= -7.2D-16, -3.2D-16, 1.0D-15, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.115498 1 Xe px 10 0.683320 1 Xe px - 14 0.404297 1 Xe py 11 0.247660 1 Xe py - 7 -0.200078 1 Xe px - + 13 0.830222 1 Xe px 14 -0.691956 1 Xe py + 10 0.508568 1 Xe px 15 0.499692 1 Xe pz + 11 -0.423871 1 Xe py 12 0.306096 1 Xe pz + Vector 19 Occ=2.000000D+00 E=-2.828065D+00 - MO Center= 1.6D-16, 1.2D-16, 1.5D-18, r^2= 2.5D-01 + MO Center= 3.3D-16, 2.0D-16, -1.9D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.992247 1 Xe dyy 28 -0.862048 1 Xe dxx - 25 -0.394686 1 Xe dyy 22 0.342897 1 Xe dxx - + 28 1.063623 1 Xe dxx 33 -0.678055 1 Xe dzz + 22 -0.423077 1 Xe dxx 31 -0.385568 1 Xe dyy + 27 0.269710 1 Xe dzz 25 0.153367 1 Xe dyy + Vector 20 Occ=2.000000D+00 E=-2.828065D+00 - MO Center= -1.2D-16, 5.7D-17, -1.9D-16, r^2= 2.5D-01 + MO Center= -9.9D-18, -1.5D-16, -2.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.068939 1 Xe dzz 28 -0.647136 1 Xe dxx - 27 -0.425192 1 Xe dzz 31 -0.421803 1 Xe dyy - 22 0.257411 1 Xe dxx 25 0.167780 1 Xe dyy - + 31 0.996478 1 Xe dyy 33 -0.827363 1 Xe dzz + 25 -0.396369 1 Xe dyy 27 0.329100 1 Xe dzz + 32 -0.254095 1 Xe dyz 28 -0.169115 1 Xe dxx + Vector 21 Occ=2.000000D+00 E=-2.828065D+00 - MO Center= -2.0D-16, 1.6D-18, -2.7D-16, r^2= 2.5D-01 + MO Center= -4.9D-17, 2.4D-16, 1.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.814267 1 Xe dxz 24 -0.721661 1 Xe dxz - 29 -0.332746 1 Xe dxy 32 0.282664 1 Xe dyz - + 29 1.473977 1 Xe dxy 30 1.142463 1 Xe dxz + 23 -0.586304 1 Xe dxy 24 -0.454438 1 Xe dxz + Vector 22 Occ=2.000000D+00 E=-2.828065D+00 - MO Center= -4.4D-16, 1.2D-16, 1.4D-16, r^2= 2.5D-01 + MO Center= -5.1D-17, -2.4D-17, -6.4D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.786640 1 Xe dxy 23 -0.710671 1 Xe dxy - 30 0.389166 1 Xe dxz 32 -0.377334 1 Xe dyz - 24 -0.154798 1 Xe dxz 26 0.150092 1 Xe dyz - + 30 1.438407 1 Xe dxz 29 -1.121033 1 Xe dxy + 24 -0.572155 1 Xe dxz 23 0.445913 1 Xe dxy + 32 0.376237 1 Xe dyz + Vector 23 Occ=2.000000D+00 E=-2.828065D+00 - MO Center= -5.8D-17, 1.9D-16, -2.2D-16, r^2= 2.5D-01 + MO Center= -2.3D-17, 3.4D-16, 2.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.807444 1 Xe dyz 26 -0.718947 1 Xe dyz - 29 0.425533 1 Xe dxy 30 -0.202984 1 Xe dxz - 23 -0.169264 1 Xe dxy - + 32 1.811501 1 Xe dyz 26 -0.720561 1 Xe dyz + 30 -0.317147 1 Xe dxz 29 0.231643 1 Xe dxy + Vector 24 Occ=2.000000D+00 E=-9.872353D-01 - MO Center= 3.9D-15, 5.9D-16, -8.0D-16, r^2= 1.2D+00 + MO Center= -7.1D-15, -8.7D-16, -4.2D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.694572 1 Xe s 4 0.522623 1 Xe s 6 -0.477902 1 Xe s 3 -0.274795 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-4.961573D-01 - MO Center= -1.9D-16, -1.6D-15, -4.3D-16, r^2= 1.7D+00 + MO Center= -2.2D-15, -5.4D-16, 5.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.710154 1 Xe pz 17 -0.579683 1 Xe py - 15 0.420201 1 Xe pz 14 -0.343001 1 Xe py - 16 0.245633 1 Xe px 12 0.188621 1 Xe pz - 21 0.171686 1 Xe pz 11 -0.153967 1 Xe py - + 18 0.942485 1 Xe pz 15 0.557672 1 Xe pz + 12 0.250330 1 Xe pz 21 0.227855 1 Xe pz + Vector 26 Occ=2.000000D+00 E=-4.961573D-01 - MO Center= 5.1D-16, -5.6D-16, -2.2D-15, r^2= 1.7D+00 + MO Center= -5.9D-16, -8.2D-15, -2.4D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.751419 1 Xe py 18 0.549802 1 Xe pz - 14 0.444618 1 Xe py 15 0.325320 1 Xe pz - 11 0.199582 1 Xe py 16 0.183773 1 Xe px - 20 0.181663 1 Xe py - + 17 0.933362 1 Xe py 14 0.552274 1 Xe py + 11 0.247907 1 Xe py 20 0.225649 1 Xe py + 16 -0.157013 1 Xe px + Vector 27 Occ=2.000000D+00 E=-4.961573D-01 - MO Center= -4.8D-15, -2.1D-16, 2.8D-15, r^2= 1.7D+00 + MO Center= 3.4D-15, -3.5D-16, -2.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.898097 1 Xe px 13 0.531408 1 Xe px - 18 -0.306733 1 Xe pz 10 0.238540 1 Xe px - 19 0.217124 1 Xe px 15 -0.181495 1 Xe pz - + 16 0.933010 1 Xe px 13 0.552066 1 Xe px + 10 0.247813 1 Xe px 19 0.225564 1 Xe px + 17 0.150462 1 Xe py + Vector 28 Occ=0.000000D+00 E= 2.691665D-01 - MO Center= 6.6D-14, 5.7D-14, -1.3D-14, r^2= 4.3D+00 + MO Center= -1.1D-13, -3.6D-14, -5.4D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.151246 1 Xe s 5 1.713091 1 Xe s @@ -13969,73 +18790,83 @@ set dft:direct F 39 -1.327475 1 Xe dzz 4 0.756729 1 Xe s 28 0.700416 1 Xe dxx 31 0.700416 1 Xe dyy 33 0.700416 1 Xe dzz 3 -0.386639 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 3.154397D-01 - MO Center= 2.9D-16, -6.3D-16, 1.4D-14, r^2= 5.0D+00 + MO Center= 1.8D-14, -7.5D-15, -1.9D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.338735 1 Xe pz 18 -1.209619 1 Xe pz - 15 -0.485233 1 Xe pz 12 -0.206409 1 Xe pz - + 19 0.921516 1 Xe px 21 -0.874469 1 Xe pz + 16 -0.832639 1 Xe px 18 0.790130 1 Xe pz + 20 -0.427931 1 Xe py 17 0.386659 1 Xe py + 13 -0.334009 1 Xe px 15 0.316956 1 Xe pz + 14 0.155106 1 Xe py + Vector 30 Occ=0.000000D+00 E= 3.154397D-01 - MO Center= -5.1D-14, 1.0D-14, -1.2D-15, r^2= 5.0D+00 + MO Center= 7.6D-14, -1.8D-14, 7.5D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.314553 1 Xe px 16 -1.187770 1 Xe px - 13 -0.476468 1 Xe px 20 -0.261770 1 Xe py - 17 0.236523 1 Xe py 10 -0.202680 1 Xe px - + 21 1.006862 1 Xe pz 18 -0.909754 1 Xe pz + 19 0.861642 1 Xe px 16 -0.778540 1 Xe px + 15 -0.364943 1 Xe pz 13 -0.312307 1 Xe px + 20 -0.202025 1 Xe py 17 0.182541 1 Xe py + 12 -0.155240 1 Xe pz + Vector 31 Occ=0.000000D+00 E= 3.154397D-01 - MO Center= -1.5D-14, -6.6D-14, -5.0D-15, r^2= 5.0D+00 + MO Center= 2.1D-14, 6.4D-14, 2.8D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.313318 1 Xe py 17 -1.186654 1 Xe py - 14 -0.476020 1 Xe py 19 0.260472 1 Xe px - 16 -0.235351 1 Xe px 11 -0.202490 1 Xe py - + 20 1.254222 1 Xe py 17 -1.133257 1 Xe py + 14 -0.454600 1 Xe py 19 0.453204 1 Xe px + 16 -0.409494 1 Xe px 11 -0.193378 1 Xe py + 13 -0.164267 1 Xe px + Vector 32 Occ=0.000000D+00 E= 4.418406D-01 - MO Center= -2.3D-16, 5.2D-16, 3.8D-16, r^2= 1.9D+00 + MO Center= 2.3D-15, -6.3D-15, -7.9D-18, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.350914 1 Xe dxz 38 -1.176515 1 Xe dyz - 30 0.458125 1 Xe dxz 32 -0.398982 1 Xe dyz - 35 -0.172798 1 Xe dxy 24 -0.162104 1 Xe dxz - + 37 0.985463 1 Xe dyy 34 -0.725364 1 Xe dxx + 35 -0.351170 1 Xe dxy 31 0.334192 1 Xe dyy + 39 -0.260099 1 Xe dzz 28 -0.245987 1 Xe dxx + 36 -0.221636 1 Xe dxz + Vector 33 Occ=0.000000D+00 E= 4.418406D-01 - MO Center= 8.8D-16, -3.7D-16, 7.7D-16, r^2= 1.9D+00 + MO Center= 1.0D-14, 8.8D-15, 1.3D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.985360 1 Xe dyy 34 -0.786026 1 Xe dxx - 31 0.334157 1 Xe dyy 28 -0.266559 1 Xe dxx - 39 -0.199334 1 Xe dzz 38 -0.193212 1 Xe dyz - + 39 0.954810 1 Xe dzz 34 -0.645931 1 Xe dxx + 35 -0.541711 1 Xe dxy 38 -0.402715 1 Xe dyz + 33 0.323797 1 Xe dzz 37 -0.308880 1 Xe dyy + 28 -0.219049 1 Xe dxx 29 -0.183706 1 Xe dxy + Vector 34 Occ=0.000000D+00 E= 4.418406D-01 - MO Center= -4.5D-17, 1.7D-16, 1.8D-15, r^2= 1.9D+00 + MO Center= -8.3D-15, -1.2D-15, -6.5D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.317557 1 Xe dyz 36 1.043391 1 Xe dxz - 35 -0.644352 1 Xe dxy 32 0.446813 1 Xe dyz - 30 0.353837 1 Xe dxz 29 -0.218514 1 Xe dxy - 26 -0.158101 1 Xe dyz - + 35 1.560485 1 Xe dxy 36 0.554128 1 Xe dxz + 29 0.529195 1 Xe dxy 34 -0.390528 1 Xe dxx + 38 0.284512 1 Xe dyz 39 0.272381 1 Xe dzz + 23 -0.187252 1 Xe dxy 30 0.187917 1 Xe dxz + Vector 35 Occ=0.000000D+00 E= 4.418406D-01 - MO Center= 1.6D-15, 1.4D-15, 8.0D-16, r^2= 1.9D+00 + MO Center= 5.0D-15, 3.8D-15, -9.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.688276 1 Xe dxy 29 0.572532 1 Xe dxy - 36 0.517649 1 Xe dxz 38 0.383247 1 Xe dyz - 23 -0.202586 1 Xe dxy 30 0.175546 1 Xe dxz - + 38 1.452562 1 Xe dyz 36 0.888204 1 Xe dxz + 35 -0.619931 1 Xe dxy 32 0.492596 1 Xe dyz + 30 0.301209 1 Xe dxz 29 -0.210232 1 Xe dxy + 26 -0.174301 1 Xe dyz + Vector 36 Occ=0.000000D+00 E= 4.418406D-01 - MO Center= -2.6D-15, -7.8D-16, 2.3D-15, r^2= 1.9D+00 + MO Center= -5.1D-15, 3.7D-15, -3.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.012834 1 Xe dzz 34 -0.668432 1 Xe dxx - 33 0.343474 1 Xe dzz 37 -0.344402 1 Xe dyy - 36 -0.335786 1 Xe dxz 28 -0.226680 1 Xe dxx - + 36 1.469399 1 Xe dxz 38 -0.974300 1 Xe dyz + 30 0.498306 1 Xe dxz 32 -0.330406 1 Xe dyz + 35 -0.261234 1 Xe dxy 39 -0.202329 1 Xe dzz + 24 -0.176322 1 Xe dxz + Vector 37 Occ=0.000000D+00 E= 1.365357D+00 - MO Center= 1.6D-16, -2.2D-16, -1.3D-16, r^2= 2.7D+00 + MO Center= -1.6D-16, 1.7D-16, -2.0D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.715170 1 Xe s 34 -2.749687 1 Xe dxx @@ -14043,22 +18874,126 @@ set dft:direct F 28 1.660505 1 Xe dxx 31 1.660505 1 Xe dyy 33 1.660505 1 Xe dzz 4 1.552585 1 Xe s 5 -1.556239 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.57E-4 2.58E-4 2.59E-4 5.18E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.81 0.81 0.82 0.82 0.82 0.82 0.16 0.0 0.0 0.0 +dft:xcrho 45 51 55 6.60E-2 6.90E-2 7.30E-2 6.63E-2 6.86E-2 7.13E-2 1.30E-3 0.0 0.0 0.0 +dft:tabcd 45 51 55 9.50E-2 9.92E-2 0.10 9.42E-2 9.90E-2 0.10 1.89E-3 0.0 0.0 0.0 +dft:ebf 45 51 55 4.70E-2 4.95E-2 5.10E-2 4.87E-2 5.00E-2 5.19E-2 9.43E-4 0.0 0.0 0.0 +dft:excf 45 51 55 8.40E-2 8.82E-2 9.10E-2 8.30E-2 8.81E-2 9.19E-2 1.67E-3 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 1.53E-3 1.53E-3 1.53E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.91E-5 4.20E-5 4.39E-5 8.77E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 8.40E-4 8.41E-4 8.43E-4 1.69E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 2.69E-3 2.69E-3 2.69E-3 5.38E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.81 0.81 0.82 0.82 0.82 0.82 0.16 0.0 0.0 0.0 +dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 2.45E-3 2.50E-3 2.52E-3 6.15E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.00E-3 6.00E-3 5.93E-3 5.95E-3 5.95E-3 5.95E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.99 0.99 1.0 1.00 1.00 1.00 1.00 0.0 0.0 0.0 +dft:total 1 1 1 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.85D+02 + with a timing overhead of 1.42D-04s - Task times cpu: 14.8s wall: 14.8s - - + Task times cpu: 1.0s wall: 1.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 T T F F F 1.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -14076,12 +19011,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997-1 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -14093,7 +19028,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14108,7 +19043,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14117,18 +19052,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B97-1 Correlation (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -14137,131 +19066,138 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 45.1 + Time prior to 1st pass: 45.1 - Time after variat. SCF: 515.0 - Time prior to 1st pass: 515.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7235.1677764552 -7.24D+03 4.88D-03 9.06D-03 517.6 - d= 0,ls=0.0,diis 2 -7235.1687198694 -9.43D-04 7.40D-04 3.96D-04 520.2 - d= 0,ls=0.0,diis 3 -7235.1687462819 -2.64D-05 1.48D-04 2.76D-06 522.8 - d= 0,ls=0.0,diis 4 -7235.1687467067 -4.25D-07 1.75D-05 6.03D-08 525.4 - d= 0,ls=0.0,diis 5 -7235.1687467148 -8.05D-09 9.65D-07 2.13D-10 527.9 + d= 0,ls=0.0,diis 1 -7235.1677768883 -7.24D+03 4.88D-03 9.06D-03 45.3 + d= 0,ls=0.0,diis 2 -7235.1687202293 -9.43D-04 7.40D-04 3.96D-04 45.5 + d= 0,ls=0.0,diis 3 -7235.1687462803 -2.61D-05 1.48D-04 2.76D-06 45.6 + d= 0,ls=0.0,diis 4 -7235.1687467066 -4.26D-07 1.75D-05 6.05D-08 45.8 + d= 0,ls=0.0,diis 5 -7235.1687467147 -8.08D-09 9.67D-07 2.14D-10 46.0 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7235.168746714784 - One electron energy = -9932.258160364465 - Coulomb energy = 2879.912322983547 - Exchange-Corr. energy = -182.822909333866 + Total DFT energy = -7235.168746714657 + One electron energy = -9932.258160499538 + Coulomb energy = 2879.912323120577 + Exchange-Corr. energy = -182.822909335696 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000032346 - Total iterative time = 12.9s - + Total iterative time = 0.8s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-6.058026D+00 - MO Center= 1.0D-16, 3.6D-16, 3.8D-16, r^2= 1.9D-01 + MO Center= 4.5D-16, -3.6D-16, 6.8D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.184451 1 Xe px 10 0.725609 1 Xe px - 7 -0.212469 1 Xe px - + 13 0.734851 1 Xe px 14 0.685749 1 Xe py + 15 -0.638262 1 Xe pz 10 0.450179 1 Xe px + 11 0.420098 1 Xe py 12 -0.391007 1 Xe pz + Vector 18 Occ=2.000000D+00 E=-6.058026D+00 - MO Center= 2.2D-16, -1.0D-16, 1.9D-17, r^2= 1.9D-01 + MO Center= -1.1D-16, 2.7D-16, -4.1D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.187249 1 Xe py 11 0.727323 1 Xe py - 8 -0.212971 1 Xe py - + 15 0.987181 1 Xe pz 12 0.604759 1 Xe pz + 14 0.591401 1 Xe py 11 0.362299 1 Xe py + 13 0.305541 1 Xe px 10 0.187178 1 Xe px + 9 -0.177082 1 Xe pz + Vector 19 Occ=2.000000D+00 E=-2.827263D+00 - MO Center= 2.4D-17, 1.2D-16, -1.9D-16, r^2= 2.5D-01 + MO Center= -2.9D-16, -1.1D-16, 4.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.648980 1 Xe dyz 30 0.860308 1 Xe dxz - 26 -0.655944 1 Xe dyz 24 -0.342220 1 Xe dxz - 29 0.166474 1 Xe dxy - + 33 1.073138 1 Xe dzz 31 -0.599754 1 Xe dyy + 28 -0.473384 1 Xe dxx 27 -0.426881 1 Xe dzz + 25 0.238575 1 Xe dyy 22 0.188306 1 Xe dxx + Vector 20 Occ=2.000000D+00 E=-2.827263D+00 - MO Center= -2.3D-16, -1.4D-16, 3.0D-17, r^2= 2.5D-01 + MO Center= 1.1D-16, -2.1D-18, -4.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.766898 1 Xe dxy 23 -0.702850 1 Xe dxy - 30 0.441758 1 Xe dxz 32 -0.410521 1 Xe dyz - 24 -0.175726 1 Xe dxz 26 0.163300 1 Xe dyz - + 28 0.966690 1 Xe dxx 31 -0.893555 1 Xe dyy + 22 -0.384537 1 Xe dxx 25 0.355445 1 Xe dyy + Vector 21 Occ=2.000000D+00 E=-2.827263D+00 - MO Center= 5.6D-17, 1.9D-17, 2.4D-17, r^2= 2.5D-01 + MO Center= 3.6D-16, 2.0D-16, -1.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.597873 1 Xe dxz 32 -0.774850 1 Xe dyz - 24 -0.635614 1 Xe dxz 29 -0.579127 1 Xe dxy - 26 0.308225 1 Xe dyz 23 0.230369 1 Xe dxy - + 29 1.650047 1 Xe dxy 30 -0.794457 1 Xe dxz + 23 -0.656368 1 Xe dxy 32 -0.349464 1 Xe dyz + 24 0.316025 1 Xe dxz + Vector 22 Occ=2.000000D+00 E=-2.827263D+00 - MO Center= 6.6D-17, 4.4D-18, 8.7D-18, r^2= 2.5D-01 + MO Center= -2.1D-16, -1.1D-16, -6.8D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.053995 1 Xe dyy 28 -0.721373 1 Xe dxx - 25 -0.419266 1 Xe dyy 33 -0.332622 1 Xe dzz - 22 0.286953 1 Xe dxx - + 30 1.497521 1 Xe dxz 29 0.869803 1 Xe dxy + 32 0.693765 1 Xe dyz 24 -0.595695 1 Xe dxz + 23 -0.345997 1 Xe dxy 26 -0.275971 1 Xe dyz + Vector 23 Occ=2.000000D+00 E=-2.827263D+00 - MO Center= -9.7D-17, 9.7D-18, -1.9D-17, r^2= 2.5D-01 + MO Center= -5.1D-17, 1.1D-16, -4.3D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.025865 1 Xe dzz 28 -0.800765 1 Xe dxx - 27 -0.408076 1 Xe dzz 22 0.318534 1 Xe dxx - 31 -0.225100 1 Xe dyy - + 32 1.696224 1 Xe dyz 30 -0.776446 1 Xe dxz + 26 -0.674736 1 Xe dyz 24 0.308860 1 Xe dxz + Vector 24 Occ=2.000000D+00 E=-9.872484D-01 - MO Center= -1.1D-15, 3.0D-16, -1.5D-15, r^2= 1.2D+00 + MO Center= -1.6D-15, -1.1D-16, 6.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.694443 1 Xe s 4 0.523235 1 Xe s 6 -0.478195 1 Xe s 3 -0.274842 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-4.961052D-01 - MO Center= 5.9D-16, -2.0D-15, 1.0D-15, r^2= 1.7D+00 + MO Center= 1.5D-15, 1.9D-15, -1.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.891097 1 Xe pz 15 0.527269 1 Xe pz - 17 -0.297791 1 Xe py 12 0.236702 1 Xe pz - 21 0.214996 1 Xe pz 14 -0.176205 1 Xe py - + 16 0.745307 1 Xe px 18 0.581960 1 Xe pz + 13 0.441004 1 Xe px 15 0.344351 1 Xe pz + 10 0.197976 1 Xe px 19 0.179821 1 Xe px + 12 0.154586 1 Xe pz + Vector 26 Occ=2.000000D+00 E=-4.961052D-01 - MO Center= 1.2D-15, 1.8D-15, -1.0D-16, r^2= 1.7D+00 + MO Center= 1.2D-15, -2.2D-15, 1.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.927332 1 Xe px 13 0.548710 1 Xe px - 10 0.246327 1 Xe px 19 0.223738 1 Xe px - 18 0.176043 1 Xe pz - + 18 0.593678 1 Xe pz 16 -0.523201 1 Xe px + 17 0.524544 1 Xe py 15 0.351284 1 Xe pz + 13 -0.309582 1 Xe px 14 0.310377 1 Xe py + 12 0.157699 1 Xe pz + Vector 27 Occ=2.000000D+00 E=-4.961052D-01 - MO Center= 9.0D-16, 1.9D-16, -7.5D-16, r^2= 1.7D+00 + MO Center= -1.3D-15, 2.7D-15, 1.9D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.895687 1 Xe py 14 0.529986 1 Xe py - 18 0.276216 1 Xe pz 11 0.237922 1 Xe py - 20 0.216103 1 Xe py 15 0.163439 1 Xe pz - 16 -0.150959 1 Xe px - + 17 0.786774 1 Xe py 14 0.465541 1 Xe py + 18 -0.458485 1 Xe pz 15 -0.271289 1 Xe pz + 16 0.268549 1 Xe px 11 0.208991 1 Xe py + 20 0.189826 1 Xe py 13 0.158903 1 Xe px + Vector 28 Occ=0.000000D+00 E= 2.692310D-01 - MO Center= -2.3D-14, -6.4D-14, -7.5D-15, r^2= 4.3D+00 + MO Center= -1.0D-14, -3.3D-15, 6.4D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.148128 1 Xe s 5 1.714411 1 Xe s @@ -14269,71 +19205,77 @@ set dft:direct F 39 -1.325914 1 Xe dzz 4 0.754582 1 Xe s 28 0.698833 1 Xe dxx 31 0.698833 1 Xe dyy 33 0.698833 1 Xe dzz 3 -0.386632 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 3.165844D-01 - MO Center= 1.7D-14, -3.8D-15, -3.3D-15, r^2= 5.0D+00 + MO Center= -4.0D-15, -3.1D-15, 1.4D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.326833 1 Xe px 16 -1.198540 1 Xe px - 13 -0.480783 1 Xe px 10 -0.204531 1 Xe px - + 21 1.265157 1 Xe pz 18 -1.142828 1 Xe pz + 15 -0.458434 1 Xe pz 20 0.362641 1 Xe py + 17 -0.327577 1 Xe py 19 0.255061 1 Xe px + 16 -0.230399 1 Xe px 12 -0.195024 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 3.165844D-01 - MO Center= 2.6D-15, 2.1D-15, 1.2D-14, r^2= 5.0D+00 + MO Center= -1.2D-14, -1.7D-15, -2.5D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.328643 1 Xe pz 18 -1.200175 1 Xe pz - 15 -0.481439 1 Xe pz 12 -0.204810 1 Xe pz - 19 0.157082 1 Xe px - + 20 1.128443 1 Xe py 17 -1.019333 1 Xe py + 19 0.575095 1 Xe px 16 -0.519489 1 Xe px + 21 -0.439395 1 Xe pz 14 -0.408896 1 Xe py + 18 0.396910 1 Xe pz 13 -0.208388 1 Xe px + 11 -0.173949 1 Xe py 15 0.159216 1 Xe pz + Vector 31 Occ=0.000000D+00 E= 3.165844D-01 - MO Center= 6.2D-15, 6.5D-14, -7.1D-15, r^2= 5.0D+00 + MO Center= 7.3D-15, -8.1D-15, 4.4D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.332487 1 Xe py 17 -1.203647 1 Xe py - 14 -0.482831 1 Xe py 11 -0.205403 1 Xe py - + 19 1.183806 1 Xe px 16 -1.069343 1 Xe px + 20 -0.626334 1 Xe py 17 0.565773 1 Xe py + 13 -0.428956 1 Xe px 14 0.226954 1 Xe py + 10 -0.182484 1 Xe px + Vector 32 Occ=0.000000D+00 E= 4.419780D-01 - MO Center= 1.1D-15, -1.4D-16, 9.1D-16, r^2= 1.9D+00 + MO Center= 2.4D-16, 1.2D-14, -1.4D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.951804 1 Xe dxx 39 -0.844829 1 Xe dzz - 28 0.322848 1 Xe dxx 33 -0.286563 1 Xe dzz - 35 -0.203087 1 Xe dxy - + 39 0.968434 1 Xe dzz 37 -0.822906 1 Xe dyy + 33 0.328489 1 Xe dzz 31 -0.279127 1 Xe dyy + 35 -0.171825 1 Xe dxy + Vector 33 Occ=0.000000D+00 E= 4.419780D-01 - MO Center= -2.7D-15, -4.0D-18, 7.4D-16, r^2= 1.9D+00 + MO Center= 3.7D-15, -3.1D-15, -1.7D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.790138 1 Xe dxz 30 0.607208 1 Xe dxz - 35 0.313067 1 Xe dxy 24 -0.214871 1 Xe dxz - + 34 1.038761 1 Xe dxx 37 -0.641897 1 Xe dyy + 39 -0.396864 1 Xe dzz 28 0.352344 1 Xe dxx + 31 -0.217729 1 Xe dyy + Vector 34 Occ=0.000000D+00 E= 4.419780D-01 - MO Center= -1.0D-15, 5.7D-16, -6.0D-17, r^2= 1.9D+00 + MO Center= 1.5D-14, 7.5D-15, -6.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.711579 1 Xe dxy 29 0.580561 1 Xe dxy - 36 -0.295019 1 Xe dxz 37 -0.281057 1 Xe dyy - 34 0.215017 1 Xe dxx 23 -0.205442 1 Xe dxy - 38 0.169483 1 Xe dyz - + 35 1.667121 1 Xe dxy 38 -0.569083 1 Xe dyz + 29 0.565481 1 Xe dxy 36 -0.422104 1 Xe dxz + 23 -0.200105 1 Xe dxy 32 -0.193031 1 Xe dyz + Vector 35 Occ=0.000000D+00 E= 4.419780D-01 - MO Center= -2.6D-16, 7.0D-17, 2.9D-15, r^2= 1.9D+00 + MO Center= 2.6D-16, 8.7D-17, 1.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.809440 1 Xe dyz 32 0.613756 1 Xe dyz - 26 -0.217188 1 Xe dyz 35 -0.172808 1 Xe dxy - + 36 1.733806 1 Xe dxz 30 0.588101 1 Xe dxz + 35 0.498157 1 Xe dxy 24 -0.208109 1 Xe dxz + 38 0.200200 1 Xe dyz 29 0.168973 1 Xe dxy + Vector 36 Occ=0.000000D+00 E= 4.419780D-01 - MO Center= 1.0D-16, -5.7D-16, 6.5D-16, r^2= 1.9D+00 + MO Center= 4.4D-16, -9.1D-16, 6.2D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.005281 1 Xe dyy 39 -0.618885 1 Xe dzz - 35 0.453671 1 Xe dxy 34 -0.386396 1 Xe dxx - 31 0.340988 1 Xe dyy 33 -0.209924 1 Xe dzz - 29 0.153883 1 Xe dxy - + 38 1.714290 1 Xe dyz 32 0.581481 1 Xe dyz + 35 0.491512 1 Xe dxy 36 -0.343459 1 Xe dxz + 26 -0.205767 1 Xe dyz 29 0.166719 1 Xe dxy + Vector 37 Occ=0.000000D+00 E= 1.366056D+00 - MO Center= 1.1D-16, 2.8D-16, -3.3D-16, r^2= 2.7D+00 + MO Center= -2.1D-16, 9.4D-17, -9.2D-17, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.717070 1 Xe s 34 -2.749961 1 Xe dxx @@ -14341,22 +19283,126 @@ set dft:direct F 28 1.659545 1 Xe dxx 31 1.659545 1 Xe dyy 33 1.659545 1 Xe dzz 4 1.550589 1 Xe s 5 -1.554402 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.61E-4 2.62E-4 2.63E-4 5.26E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.81 0.81 0.82 0.82 0.82 0.82 0.16 0.0 0.0 0.0 +dft:xcrho 40 51 65 6.20E-2 6.80E-2 7.10E-2 6.66E-2 6.88E-2 7.15E-2 1.10E-3 0.0 0.0 0.0 +dft:tabcd 40 51 65 9.70E-2 9.90E-2 0.10 9.43E-2 9.89E-2 0.10 1.60E-3 0.0 0.0 0.0 +dft:ebf 40 51 65 5.00E-2 5.30E-2 5.50E-2 4.85E-2 5.03E-2 5.31E-2 8.17E-4 0.0 0.0 0.0 +dft:excf 40 51 65 8.20E-2 8.80E-2 9.20E-2 8.33E-2 8.81E-2 9.40E-2 1.45E-3 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 0.0 0.0 1.51E-3 1.52E-3 1.52E-3 2.53E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 4.15E-5 4.32E-5 8.63E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 8.38E-4 8.39E-4 8.42E-4 1.68E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.75E-3 5.00E-3 2.72E-3 2.72E-3 2.72E-3 5.44E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.81 0.81 0.82 0.82 0.82 0.82 0.16 0.0 0.0 0.0 +dft:dgemm 41 41 41 3.00E-3 3.75E-3 4.00E-3 2.47E-3 2.52E-3 2.55E-3 6.23E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 5.00E-3 6.00E-3 5.93E-3 5.95E-3 5.95E-3 5.95E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.99 0.99 0.99 1.00 1.00 1.00 1.00 0.0 0.0 0.0 +dft:total 1 1 1 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.85D+02 + with a timing overhead of 1.42D-04s - Task times cpu: 14.8s wall: 14.8s - - + Task times cpu: 1.0s wall: 1.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 T T F F F 1.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -14374,12 +19420,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -14391,7 +19437,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14406,7 +19452,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14415,18 +19461,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 LYP Correlation (C Lee, W Yang, RG Parr, Phys.Rev.B 37, 785 (1988) doi:10.1103/PhysRevB.37.785) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -14435,133 +19475,136 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 46.2 + Time prior to 1st pass: 46.2 - Time after variat. SCF: 529.8 - Time prior to 1st pass: 529.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.0095277154 -7.23D+03 3.18D-03 3.42D-03 532.3 - d= 0,ls=0.0,diis 2 -7234.0099374023 -4.10D-04 5.29D-04 1.84D-04 534.8 - d= 0,ls=0.0,diis 3 -7234.0099510502 -1.36D-05 8.16D-05 8.00D-07 537.3 - d= 0,ls=0.0,diis 4 -7234.0099511376 -8.74D-08 1.04D-05 8.16D-09 539.7 - d= 0,ls=0.0,diis 5 -7234.0099511384 -8.60D-10 3.77D-07 1.05D-11 542.2 + d= 0,ls=0.0,diis 1 -7234.0095276505 -7.23D+03 3.18D-03 3.42D-03 46.3 + d= 0,ls=0.0,diis 2 -7234.0099373442 -4.10D-04 5.29D-04 1.84D-04 46.5 + d= 0,ls=0.0,diis 3 -7234.0099510497 -1.37D-05 8.16D-05 7.99D-07 46.6 + d= 0,ls=0.0,diis 4 -7234.0099511371 -8.74D-08 1.04D-05 8.16D-09 46.7 + d= 0,ls=0.0,diis 5 -7234.0099511380 -8.69D-10 3.77D-07 1.06D-11 46.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.009951138436 - One electron energy = -9931.776443338447 - Coulomb energy = 2879.417328072064 - Exchange-Corr. energy = -181.650835872053 + Total DFT energy = -7234.009951137985 + One electron energy = -9931.776443355424 + Coulomb energy = 2879.417328090780 + Exchange-Corr. energy = -181.650835873341 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000034283 - Total iterative time = 12.4s - + Total iterative time = 0.8s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-6.053427D+00 - MO Center= 1.5D-15, -5.0D-16, -4.5D-16, r^2= 1.9D-01 + MO Center= 4.0D-16, -1.2D-16, 3.4D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.164941 1 Xe py 11 0.713556 1 Xe py - 13 0.233725 1 Xe px 8 -0.208922 1 Xe py - + 14 0.889475 1 Xe py 13 -0.788521 1 Xe px + 11 0.544825 1 Xe py 10 -0.482989 1 Xe px + 8 -0.159520 1 Xe py + Vector 18 Occ=2.000000D+00 E=-6.053427D+00 - MO Center= -5.7D-16, -7.3D-16, 3.3D-16, r^2= 1.9D-01 + MO Center= 6.3D-16, -9.2D-16, -1.9D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.163105 1 Xe px 10 0.712431 1 Xe px - 14 -0.225659 1 Xe py 7 -0.208593 1 Xe px - + 13 0.891786 1 Xe px 14 0.788243 1 Xe py + 10 0.546241 1 Xe px 11 0.482819 1 Xe py + 7 -0.159934 1 Xe px + Vector 19 Occ=2.000000D+00 E=-2.820028D+00 - MO Center= 2.2D-16, 1.9D-17, -8.7D-17, r^2= 2.5D-01 + MO Center= 3.4D-17, -3.0D-17, -2.9D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.835039 1 Xe dxz 24 -0.730044 1 Xe dxz - 29 0.297060 1 Xe dxy 32 0.164880 1 Xe dyz - + 32 -1.333661 1 Xe dyz 30 1.301031 1 Xe dxz + 26 0.530578 1 Xe dyz 24 -0.517597 1 Xe dxz + Vector 20 Occ=2.000000D+00 E=-2.820028D+00 - MO Center= -1.6D-15, 9.5D-16, 3.4D-16, r^2= 2.5D-01 + MO Center= 5.5D-17, -8.2D-17, -8.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.738096 1 Xe dxy 23 -0.691477 1 Xe dxy - 32 -0.336406 1 Xe dyz 30 -0.273584 1 Xe dxz - 31 -0.265076 1 Xe dyy 33 0.263963 1 Xe dzz - + 33 0.942606 1 Xe dzz 29 0.895534 1 Xe dxy + 28 -0.504088 1 Xe dxx 31 -0.438518 1 Xe dyy + 27 -0.375002 1 Xe dzz 23 -0.356276 1 Xe dxy + 22 0.200544 1 Xe dxx 25 0.174458 1 Xe dyy + Vector 21 Occ=2.000000D+00 E=-2.820028D+00 - MO Center= 2.1D-17, -7.4D-17, 5.1D-17, r^2= 2.5D-01 + MO Center= -4.9D-16, 3.7D-16, -8.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.793792 1 Xe dyz 26 -0.713635 1 Xe dyz - 31 -0.239648 1 Xe dyy 30 -0.208885 1 Xe dxz - 33 0.194099 1 Xe dzz 29 0.182196 1 Xe dxy - + 28 0.929296 1 Xe dxx 31 -0.915840 1 Xe dyy + 22 -0.369707 1 Xe dxx 25 0.364354 1 Xe dyy + 30 0.180559 1 Xe dxz 29 0.172850 1 Xe dxy + Vector 22 Occ=2.000000D+00 E=-2.820028D+00 - MO Center= -3.1D-16, -3.2D-16, -5.8D-17, r^2= 2.5D-01 + MO Center= 1.8D-16, 2.1D-16, 2.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.013633 1 Xe dyy 29 0.529003 1 Xe dxy - 33 -0.526756 1 Xe dzz 28 -0.486878 1 Xe dxx - 25 -0.403260 1 Xe dyy 32 0.349577 1 Xe dyz - 23 -0.210456 1 Xe dxy 27 0.209562 1 Xe dzz - 22 0.193697 1 Xe dxx - + 30 1.324474 1 Xe dxz 32 1.296318 1 Xe dyz + 24 -0.526923 1 Xe dxz 26 -0.515722 1 Xe dyz + Vector 23 Occ=2.000000D+00 E=-2.820028D+00 - MO Center= 8.0D-17, 4.4D-17, 4.5D-17, r^2= 2.5D-01 + MO Center= 7.7D-16, 8.9D-16, 2.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.961160 1 Xe dxx 33 -0.881205 1 Xe dzz - 22 -0.382384 1 Xe dxx 27 0.350575 1 Xe dzz - 29 0.258105 1 Xe dxy - + 29 1.628544 1 Xe dxy 23 -0.647893 1 Xe dxy + 33 -0.519670 1 Xe dzz 31 0.340163 1 Xe dyy + 27 0.206743 1 Xe dzz 28 0.179507 1 Xe dxx + Vector 24 Occ=2.000000D+00 E=-9.788539D-01 - MO Center= 3.1D-15, 1.9D-15, -2.6D-16, r^2= 1.2D+00 + MO Center= -1.7D-15, 2.6D-16, -1.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.696100 1 Xe s 4 0.517053 1 Xe s 6 -0.489028 1 Xe s 3 -0.274841 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-4.877369D-01 - MO Center= 3.9D-16, 8.1D-16, 2.2D-16, r^2= 1.7D+00 + MO Center= 9.1D-15, -9.6D-15, -1.8D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.744057 1 Xe py 18 -0.578963 1 Xe pz - 14 0.441223 1 Xe py 15 -0.343323 1 Xe pz - 11 0.198091 1 Xe py 20 0.186013 1 Xe py - 12 -0.154138 1 Xe pz - + 18 0.894995 1 Xe pz 15 0.530728 1 Xe pz + 17 0.269153 1 Xe py 12 0.238275 1 Xe pz + 21 0.223747 1 Xe pz 14 0.159607 1 Xe py + Vector 26 Occ=2.000000D+00 E=-4.877369D-01 - MO Center= -5.3D-16, -1.8D-15, -2.5D-15, r^2= 1.7D+00 + MO Center= 2.7D-15, -5.1D-15, -2.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.729604 1 Xe pz 17 0.558964 1 Xe py - 15 0.432653 1 Xe pz 14 0.331464 1 Xe py - 16 -0.212125 1 Xe px 12 0.194243 1 Xe pz - 21 0.182400 1 Xe pz - + 17 0.711879 1 Xe py 16 -0.545679 1 Xe px + 14 0.422141 1 Xe py 13 -0.323586 1 Xe px + 18 -0.291931 1 Xe pz 11 0.189524 1 Xe py + 20 0.177969 1 Xe py 15 -0.173114 1 Xe pz + Vector 27 Occ=2.000000D+00 E=-4.877369D-01 - MO Center= -3.3D-15, 3.7D-15, -8.1D-15, r^2= 1.7D+00 + MO Center= -2.1D-14, -1.7D-14, 1.4D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.918597 1 Xe px 13 0.544725 1 Xe px - 10 0.244559 1 Xe px 19 0.229648 1 Xe px - 17 0.153946 1 Xe py - + 16 0.758744 1 Xe px 17 0.557266 1 Xe py + 13 0.449933 1 Xe px 14 0.330457 1 Xe py + 10 0.202001 1 Xe px 19 0.189685 1 Xe px + Vector 28 Occ=0.000000D+00 E= 2.711777D-01 - MO Center= -7.2D-14, 8.0D-14, -3.5D-13, r^2= 4.3D+00 + MO Center= -3.8D-12, -4.0D-12, 9.9D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.177156 1 Xe s 5 1.703418 1 Xe s @@ -14569,80 +19612,76 @@ set dft:direct F 39 -1.340537 1 Xe dzz 4 0.772942 1 Xe s 28 0.712423 1 Xe dxx 31 0.712423 1 Xe dyy 33 0.712423 1 Xe dzz 3 -0.387013 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 3.125746D-01 - MO Center= -5.0D-14, -2.1D-13, 1.4D-13, r^2= 5.0D+00 + MO Center= 6.2D-16, 8.4D-16, -2.8D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.117231 1 Xe py 17 -1.014068 1 Xe py - 21 -0.719476 1 Xe pz 18 0.653041 1 Xe pz - 14 -0.407588 1 Xe py 15 0.262479 1 Xe pz - 11 -0.173426 1 Xe py 19 0.167919 1 Xe px - 16 -0.152414 1 Xe px - + 21 1.339391 1 Xe pz 18 -1.215715 1 Xe pz + 15 -0.488637 1 Xe pz 12 -0.207912 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 3.125746D-01 - MO Center= -8.9D-14, 8.6D-14, 1.4D-13, r^2= 5.0D+00 + MO Center= -1.0D-13, 1.0D-13, -1.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.007964 1 Xe pz 18 -0.914891 1 Xe pz - 20 0.724691 1 Xe py 17 -0.657775 1 Xe py - 19 -0.502869 1 Xe px 16 0.456436 1 Xe px - 15 -0.367725 1 Xe pz 14 -0.264382 1 Xe py - 13 0.183457 1 Xe px 12 -0.156465 1 Xe pz - + 19 0.946843 1 Xe px 20 -0.947342 1 Xe py + 16 -0.859414 1 Xe px 17 0.859867 1 Xe py + 13 -0.345427 1 Xe px 14 0.345609 1 Xe py + Vector 31 Occ=0.000000D+00 E= 3.125746D-01 - MO Center= 1.7D-13, 3.0D-14, 5.8D-14, r^2= 5.0D+00 + MO Center= 3.9D-12, 3.9D-12, -6.2D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.230029 1 Xe px 16 -1.116451 1 Xe px - 21 0.510303 1 Xe pz 18 -0.463183 1 Xe pz - 13 -0.448739 1 Xe px 10 -0.190936 1 Xe px - 15 -0.186169 1 Xe pz - + 19 0.947362 1 Xe px 20 0.946864 1 Xe py + 16 -0.859885 1 Xe px 17 -0.859433 1 Xe py + 13 -0.345617 1 Xe px 14 -0.345435 1 Xe py + Vector 32 Occ=0.000000D+00 E= 4.509098D-01 - MO Center= 2.1D-16, -2.3D-15, 2.8D-15, r^2= 1.9D+00 + MO Center= -1.9D-14, 1.8D-14, 1.1D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.046536 1 Xe dyy 34 -0.584160 1 Xe dxx - 39 -0.462376 1 Xe dzz 31 0.355096 1 Xe dyy - 28 -0.198209 1 Xe dxx 33 -0.156887 1 Xe dzz - + 38 1.068679 1 Xe dyz 36 -0.927871 1 Xe dxz + 35 -0.586776 1 Xe dxy 39 -0.562451 1 Xe dzz + 32 0.362610 1 Xe dyz 34 0.326086 1 Xe dxx + 30 -0.314832 1 Xe dxz 37 0.236365 1 Xe dyy + 29 -0.199097 1 Xe dxy 33 -0.190843 1 Xe dzz + Vector 33 Occ=0.000000D+00 E= 4.509098D-01 - MO Center= -2.0D-17, -1.7D-16, -2.4D-16, r^2= 1.9D+00 + MO Center= 7.8D-16, -8.8D-16, -2.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -0.922439 1 Xe dzz 34 0.858290 1 Xe dxx - 33 -0.312989 1 Xe dzz 28 0.291223 1 Xe dxx - 36 0.246932 1 Xe dxz 38 -0.184681 1 Xe dyz - 35 -0.161271 1 Xe dxy - + 38 -0.840304 1 Xe dyz 36 0.768895 1 Xe dxz + 39 -0.724217 1 Xe dzz 35 -0.657112 1 Xe dxy + 34 0.383644 1 Xe dxx 37 0.340573 1 Xe dyy + 32 -0.285120 1 Xe dyz 30 0.260891 1 Xe dxz + 33 -0.245731 1 Xe dzz 29 -0.222962 1 Xe dxy + Vector 34 Occ=0.000000D+00 E= 4.509098D-01 - MO Center= 8.9D-15, -6.1D-15, 6.5D-16, r^2= 1.9D+00 + MO Center= 1.4D-15, -7.8D-16, -7.3D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.374044 1 Xe dxz 38 -1.027445 1 Xe dyz - 35 0.546328 1 Xe dxy 30 0.466222 1 Xe dxz - 32 -0.348619 1 Xe dyz 29 0.185372 1 Xe dxy - 24 -0.164995 1 Xe dxz - + 37 -0.929344 1 Xe dyy 34 0.880656 1 Xe dxx + 31 -0.315332 1 Xe dyy 28 0.298812 1 Xe dxx + Vector 35 Occ=0.000000D+00 E= 4.509098D-01 - MO Center= 4.7D-15, -4.3D-16, 2.9D-15, r^2= 1.9D+00 + MO Center= -7.3D-16, -6.9D-16, 4.2D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.303134 1 Xe dxy 38 1.187341 1 Xe dyz - 29 0.442161 1 Xe dxy 32 0.402872 1 Xe dyz - 36 0.402794 1 Xe dxz 23 -0.156480 1 Xe dxy - + 36 1.358875 1 Xe dxz 38 1.197299 1 Xe dyz + 30 0.461075 1 Xe dxz 32 0.406251 1 Xe dyz + 24 -0.163174 1 Xe dxz + Vector 36 Occ=0.000000D+00 E= 4.509098D-01 - MO Center= 2.5D-14, 2.3D-14, 1.7D-14, r^2= 1.9D+00 + MO Center= -1.2D-15, 4.3D-16, 1.5D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.132037 1 Xe dxy 36 -1.090738 1 Xe dxz - 38 -0.897105 1 Xe dyz 29 0.384107 1 Xe dxy - 30 -0.370094 1 Xe dxz 32 -0.304393 1 Xe dyz - + 35 1.588997 1 Xe dxy 29 0.539156 1 Xe dxy + 39 -0.506933 1 Xe dzz 34 0.264582 1 Xe dxx + 37 0.242351 1 Xe dyy 23 -0.190807 1 Xe dxy + 33 -0.172005 1 Xe dzz + Vector 37 Occ=0.000000D+00 E= 1.367264D+00 - MO Center= 1.3D-15, -3.7D-16, 3.0D-15, r^2= 2.7D+00 + MO Center= 6.2D-14, 6.4D-14, -1.5D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.697777 1 Xe s 34 -2.747303 1 Xe dxx @@ -14650,22 +19689,126 @@ set dft:direct F 28 1.668821 1 Xe dxx 31 1.668821 1 Xe dyy 33 1.668821 1 Xe dzz 4 1.570523 1 Xe s 5 -1.571016 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.58E-4 2.59E-4 2.61E-4 5.22E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.67 0.75 0.79 0.79 0.79 0.79 0.16 0.0 0.0 0.0 +dft:xcrho 40 51 60 6.60E-2 7.35E-2 7.90E-2 7.08E-2 7.28E-2 7.66E-2 1.28E-3 0.0 0.0 0.0 +dft:tabcd 40 50 58 9.30E-2 9.55E-2 9.80E-2 9.59E-2 0.10 0.11 1.83E-3 0.0 0.0 0.0 +dft:ebf 40 51 60 4.80E-2 5.05E-2 5.60E-2 4.75E-2 5.09E-2 5.32E-2 8.87E-4 0.0 0.0 0.0 +dft:excf 40 50 58 5.00E-3 7.25E-3 1.20E-2 5.27E-3 5.86E-3 6.75E-3 1.16E-4 0.0 0.0 0.0 +dft:diag 6 6 6 9.99E-4 1.75E-3 2.00E-3 1.54E-3 1.54E-3 1.55E-3 2.58E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.98E-5 4.31E-5 4.67E-5 9.35E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 0.0 0.0 8.33E-4 8.34E-4 8.34E-4 1.67E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.69E-3 2.69E-3 2.69E-3 5.38E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.68 0.75 0.79 0.79 0.79 0.79 0.16 0.0 0.0 0.0 +dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 2.45E-3 2.51E-3 2.53E-3 6.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.50E-3 6.00E-3 5.91E-3 5.93E-3 5.94E-3 5.94E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.84 0.93 0.97 0.97 0.97 0.97 0.97 0.0 0.0 0.0 +dft:total 1 1 1 0.87 0.96 0.99 1.00 1.00 1.00 1.00 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.83D+02 + with a timing overhead of 1.13D-04s - Task times cpu: 14.3s wall: 14.3s - - + Task times cpu: 1.0s wall: 1.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 T F F F F 1.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -14683,12 +19826,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -14700,7 +19843,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14715,7 +19858,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14724,18 +19867,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew81 Correlation (JP Perdew, A Zunger, Phys.Rev. B 23, 5048 (1981) doi:10.1103/PhysRevB.23.5048) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -14744,125 +19881,135 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 47.2 + Time prior to 1st pass: 47.2 - Time after variat. SCF: 544.1 - Time prior to 1st pass: 544.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7236.4414781799 -7.24D+03 5.68D-03 1.00D-02 546.4 - d= 0,ls=0.0,diis 2 -7236.4425689780 -1.09D-03 8.55D-04 5.04D-04 548.8 - d= 0,ls=0.0,diis 3 -7236.4426035266 -3.45D-05 1.45D-04 2.61D-06 551.1 - d= 0,ls=0.0,diis 4 -7236.4426038785 -3.52D-07 1.06D-05 1.63D-08 553.5 - d= 0,ls=0.0,diis 5 -7236.4426038808 -2.36D-09 6.56D-07 1.11D-10 555.8 + d= 0,ls=0.0,diis 1 -7236.4414779302 -7.24D+03 5.68D-03 1.00D-02 47.3 + d= 0,ls=0.0,diis 2 -7236.4425687706 -1.09D-03 8.55D-04 5.04D-04 47.6 + d= 0,ls=0.0,diis 3 -7236.4426035267 -3.48D-05 1.45D-04 2.61D-06 47.7 + d= 0,ls=0.0,diis 4 -7236.4426038780 -3.51D-07 1.06D-05 1.63D-08 47.8 + d= 0,ls=0.0,diis 5 -7236.4426038804 -2.36D-09 6.55D-07 1.11D-10 47.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7236.442603880849 - One electron energy = -9932.457405880321 - Coulomb energy = 2880.120597709501 - Exchange-Corr. energy = -184.105795710030 + Total DFT energy = -7236.442603880365 + One electron energy = -9932.457406297115 + Coulomb energy = 2880.120598141271 + Exchange-Corr. energy = -184.105795724521 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000032242 - Total iterative time = 11.7s - + Total iterative time = 0.8s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-6.079084D+00 - MO Center= -2.3D-16, -1.1D-15, -1.3D-16, r^2= 1.9D-01 + MO Center= 4.0D-16, -4.6D-16, 1.9D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.170339 1 Xe py 11 0.716580 1 Xe py - 13 -0.217365 1 Xe px 8 -0.209762 1 Xe py - + 15 -0.835388 1 Xe pz 14 0.827267 1 Xe py + 12 -0.511495 1 Xe pz 11 0.506522 1 Xe py + 13 0.190818 1 Xe px + Vector 18 Occ=2.000000D+00 E=-6.079084D+00 - MO Center= -3.3D-16, 4.4D-17, -2.4D-16, r^2= 1.9D-01 + MO Center= 2.0D-16, 4.1D-16, 5.5D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.189490 1 Xe pz 12 0.728305 1 Xe pz - 9 -0.213195 1 Xe pz - + 14 0.848689 1 Xe py 15 0.835402 1 Xe pz + 11 0.519638 1 Xe py 12 0.511503 1 Xe pz + 8 -0.152112 1 Xe py + Vector 19 Occ=2.000000D+00 E=-2.843460D+00 - MO Center= 1.3D-16, -3.8D-18, 4.0D-17, r^2= 2.5D-01 + MO Center= -1.4D-16, 2.2D-16, -2.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.730702 1 Xe dxz 24 -0.688191 1 Xe dxz - 29 0.686873 1 Xe dxy 23 -0.273126 1 Xe dxy - + 28 0.946967 1 Xe dxx 32 0.886607 1 Xe dyz + 33 -0.475764 1 Xe dzz 31 -0.471203 1 Xe dyy + 22 -0.376549 1 Xe dxx 26 -0.352548 1 Xe dyz + 27 0.189182 1 Xe dzz 25 0.187368 1 Xe dyy + Vector 20 Occ=2.000000D+00 E=-2.843460D+00 - MO Center= -1.3D-16, 1.1D-16, -5.2D-17, r^2= 2.5D-01 + MO Center= -2.7D-16, -9.7D-17, 9.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.712642 1 Xe dxy 30 -0.700892 1 Xe dxz - 23 -0.681010 1 Xe dxy 24 0.278701 1 Xe dxz - 32 -0.256504 1 Xe dyz - + 29 1.321353 1 Xe dxy 30 -1.315433 1 Xe dxz + 23 -0.525419 1 Xe dxy 24 0.523065 1 Xe dxz + Vector 21 Occ=2.000000D+00 E=-2.843460D+00 - MO Center= 1.4D-17, 3.4D-17, -1.5D-17, r^2= 2.5D-01 + MO Center= -2.7D-16, 9.2D-16, 9.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.829814 1 Xe dyz 26 -0.727602 1 Xe dyz - 29 0.290256 1 Xe dxy - + 29 1.313783 1 Xe dxy 30 1.319630 1 Xe dxz + 23 -0.522408 1 Xe dxy 24 -0.524734 1 Xe dxz + Vector 22 Occ=2.000000D+00 E=-2.843460D+00 - MO Center= -4.9D-16, 1.7D-15, -3.2D-17, r^2= 2.5D-01 + MO Center= 1.6D-17, 4.6D-16, 1.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.064255 1 Xe dyy 28 -0.635523 1 Xe dxx - 33 -0.428732 1 Xe dzz 25 -0.423187 1 Xe dyy - 22 0.252707 1 Xe dxx 32 -0.216174 1 Xe dyz - 27 0.170480 1 Xe dzz - + 33 -0.933565 1 Xe dzz 31 0.928499 1 Xe dyy + 27 0.371220 1 Xe dzz 25 -0.369206 1 Xe dyy + Vector 23 Occ=2.000000D+00 E=-2.843460D+00 - MO Center= -2.0D-16, -1.2D-16, -3.4D-16, r^2= 2.5D-01 + MO Center= 2.1D-17, 1.1D-15, 9.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.989788 1 Xe dzz 28 -0.863320 1 Xe dxx - 27 -0.393576 1 Xe dzz 22 0.343288 1 Xe dxx - - Vector 24 Occ=2.000000D+00 E=-9.963125D-01 - MO Center= -3.4D-15, -2.3D-15, 1.9D-15, r^2= 1.2D+00 + 32 1.643279 1 Xe dyz 26 -0.653429 1 Xe dyz + 28 -0.512767 1 Xe dxx 31 0.270974 1 Xe dyy + 33 0.241793 1 Xe dzz 22 0.203895 1 Xe dxx + + Vector 24 Occ=2.000000D+00 E=-9.963124D-01 + MO Center= 6.1D-15, -6.3D-15, -2.7D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.696181 1 Xe s 4 0.522499 1 Xe s 6 -0.474064 1 Xe s 3 -0.274962 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-5.049661D-01 - MO Center= 2.2D-14, -4.8D-16, -2.9D-15, r^2= 1.7D+00 + MO Center= -5.4D-15, -1.7D-14, 1.1D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.947601 1 Xe px 13 0.560081 1 Xe px - 10 0.251241 1 Xe px 19 0.228173 1 Xe px - + 16 0.945451 1 Xe px 13 0.558810 1 Xe px + 10 0.250671 1 Xe px 19 0.227655 1 Xe px + Vector 26 Occ=2.000000D+00 E=-5.049661D-01 - MO Center= 1.1D-15, 8.1D-16, 1.4D-15, r^2= 1.7D+00 + MO Center= -2.4D-16, -1.2D-14, 2.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.948057 1 Xe py 14 0.560350 1 Xe py - 11 0.251361 1 Xe py 20 0.228283 1 Xe py - + 17 0.748747 1 Xe py 18 -0.584140 1 Xe pz + 14 0.442547 1 Xe py 15 -0.345256 1 Xe pz + 11 0.198518 1 Xe py 20 0.180291 1 Xe py + 12 -0.154875 1 Xe pz + Vector 27 Occ=2.000000D+00 E=-5.049661D-01 - MO Center= -6.6D-16, -1.5D-16, 2.5D-16, r^2= 1.7D+00 + MO Center= -7.7D-15, -6.5D-14, -8.6D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.948378 1 Xe pz 15 0.560540 1 Xe pz - 12 0.251447 1 Xe pz 21 0.228360 1 Xe pz - + 18 0.744811 1 Xe pz 17 0.582471 1 Xe py + 15 0.440221 1 Xe pz 14 0.344270 1 Xe py + 12 0.197474 1 Xe pz 21 0.179343 1 Xe pz + 11 0.154432 1 Xe py + Vector 28 Occ=0.000000D+00 E= 2.622758D-01 - MO Center= -2.2D-14, 4.0D-14, -2.0D-14, r^2= 4.3D+00 + MO Center= 9.1D-14, -1.8D-11, -1.8D-11, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.155158 1 Xe s 5 1.709747 1 Xe s @@ -14870,79 +20017,75 @@ set dft:direct F 39 -1.329391 1 Xe dzz 4 0.762094 1 Xe s 28 0.704056 1 Xe dxx 31 0.704056 1 Xe dyy 33 0.704056 1 Xe dzz 3 -0.386514 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 3.039254D-01 - MO Center= 1.8D-14, -4.0D-14, -1.6D-15, r^2= 5.0D+00 + MO Center= -9.1D-14, -3.5D-15, -4.3D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.221967 1 Xe py 17 -1.103516 1 Xe py - 19 -0.541914 1 Xe px 16 0.489384 1 Xe px - 14 -0.442284 1 Xe py 13 0.196143 1 Xe px - 11 -0.188017 1 Xe py - + 19 1.340655 1 Xe px 16 -1.210700 1 Xe px + 13 -0.485243 1 Xe px 10 -0.206278 1 Xe px + Vector 30 Occ=0.000000D+00 E= 3.039254D-01 - MO Center= 3.5D-14, -1.7D-14, -2.7D-15, r^2= 5.0D+00 + MO Center= 6.5D-15, 2.1D-14, -2.8D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.209617 1 Xe px 16 -1.092363 1 Xe px - 20 0.551071 1 Xe py 17 -0.497654 1 Xe py - 13 -0.437814 1 Xe px 14 -0.199457 1 Xe py - 10 -0.186116 1 Xe px 21 -0.174656 1 Xe pz - 18 0.157726 1 Xe pz - + 20 0.948015 1 Xe py 21 -0.947958 1 Xe pz + 17 -0.856120 1 Xe py 18 0.856069 1 Xe pz + 14 -0.343129 1 Xe py 15 0.343109 1 Xe pz + Vector 31 Occ=0.000000D+00 E= 3.039254D-01 - MO Center= 3.5D-16, 4.1D-15, 3.7D-14, r^2= 5.0D+00 + MO Center= 1.8D-16, 1.7D-11, 1.7D-11, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.325281 1 Xe pz 18 -1.196816 1 Xe pz - 15 -0.479678 1 Xe pz 12 -0.203913 1 Xe pz - 19 0.201279 1 Xe px 16 -0.181768 1 Xe px - + 20 0.947958 1 Xe py 21 0.948015 1 Xe pz + 17 -0.856069 1 Xe py 18 -0.856120 1 Xe pz + 14 -0.343109 1 Xe py 15 -0.343129 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 4.329669D-01 - MO Center= -1.9D-15, -4.9D-16, 1.1D-15, r^2= 1.9D+00 + MO Center= 6.2D-16, -1.5D-15, 1.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.616257 1 Xe dxz 35 -0.828418 1 Xe dxy - 30 0.547181 1 Xe dxz 29 -0.280460 1 Xe dxy - 24 -0.193517 1 Xe dxz - + 34 0.850294 1 Xe dxx 38 0.813984 1 Xe dyz + 35 -0.492097 1 Xe dxy 36 0.480262 1 Xe dxz + 39 -0.430156 1 Xe dzz 37 -0.420138 1 Xe dyy + 28 0.287866 1 Xe dxx 32 0.275573 1 Xe dyz + 29 -0.166599 1 Xe dxy 30 0.162592 1 Xe dxz + Vector 33 Occ=0.000000D+00 E= 4.329669D-01 - MO Center= -4.5D-14, 1.7D-14, 1.0D-16, r^2= 1.9D+00 + MO Center= 4.6D-15, 1.7D-14, -1.6D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.889888 1 Xe dxx 37 -0.715272 1 Xe dyy - 35 -0.652906 1 Xe dxy 36 -0.323618 1 Xe dxz - 38 -0.324739 1 Xe dyz 28 0.301270 1 Xe dxx - 31 -0.242154 1 Xe dyy 29 -0.221040 1 Xe dxy - 39 -0.174616 1 Xe dzz - + 35 1.204378 1 Xe dxy 36 -1.174964 1 Xe dxz + 29 0.407740 1 Xe dxy 30 -0.397782 1 Xe dxz + 34 0.347553 1 Xe dxx 38 0.332464 1 Xe dyz + 37 -0.184956 1 Xe dyy 39 -0.162597 1 Xe dzz + Vector 34 Occ=0.000000D+00 E= 4.329669D-01 - MO Center= -1.1D-15, 8.0D-15, -5.5D-15, r^2= 1.9D+00 + MO Center= -4.1D-15, 6.7D-15, 6.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.756535 1 Xe dyz 32 0.594672 1 Xe dyz - 34 0.227218 1 Xe dxx 26 -0.210312 1 Xe dyz - 37 -0.200035 1 Xe dyy - + 36 1.297418 1 Xe dxz 35 1.262735 1 Xe dxy + 30 0.439239 1 Xe dxz 29 0.427497 1 Xe dxy + 24 -0.155342 1 Xe dxz 23 -0.151189 1 Xe dxy + Vector 35 Occ=0.000000D+00 E= 4.329669D-01 - MO Center= -2.1D-16, -9.1D-15, -4.9D-15, r^2= 1.9D+00 + MO Center= 4.7D-16, 1.0D-14, 6.7D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.474109 1 Xe dxy 36 0.752522 1 Xe dxz - 29 0.499057 1 Xe dxy 34 0.377304 1 Xe dxx - 38 -0.331195 1 Xe dyz 37 -0.272954 1 Xe dyy - 30 0.254765 1 Xe dxz 23 -0.176497 1 Xe dxy - + 39 -0.911631 1 Xe dzz 37 0.897981 1 Xe dyy + 33 -0.308631 1 Xe dzz 31 0.304010 1 Xe dyy + Vector 36 Occ=0.000000D+00 E= 4.329669D-01 - MO Center= -1.1D-15, 2.3D-16, -5.2D-15, r^2= 1.9D+00 + MO Center= -2.8D-15, 7.2D-15, 3.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.028777 1 Xe dzz 37 -0.688768 1 Xe dyy - 33 0.348291 1 Xe dzz 34 -0.340009 1 Xe dxx - 31 -0.233181 1 Xe dyy - + 38 1.590381 1 Xe dyz 32 0.538421 1 Xe dyz + 34 -0.507450 1 Xe dxx 37 0.279281 1 Xe dyy + 39 0.228169 1 Xe dzz 26 -0.190418 1 Xe dyz + 28 -0.171796 1 Xe dxx + Vector 37 Occ=0.000000D+00 E= 1.353667D+00 - MO Center= -2.7D-16, -4.3D-16, 2.9D-16, r^2= 2.7D+00 + MO Center= 2.6D-16, 2.8D-13, 2.8D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.715053 1 Xe s 34 -2.750434 1 Xe dxx @@ -14950,22 +20093,127 @@ set dft:direct F 28 1.664635 1 Xe dxx 31 1.664635 1 Xe dyy 33 1.664635 1 Xe dzz 4 1.560654 1 Xe s 5 -1.560064 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.69E-4 2.70E-4 2.72E-4 5.44E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 5 5 5 0.38 0.67 0.78 0.79 0.79 0.79 0.16 0.0 0.0 0.0 +dft:xcrho 15 50 70 2.00E-2 2.67E-2 3.00E-2 2.78E-2 3.00E-2 3.56E-2 5.09E-4 0.0 0.0 0.0 +dft:tabcd 15 49 68 1.70E-2 1.87E-2 2.10E-2 1.61E-2 2.03E-2 2.19E-2 3.23E-4 0.0 0.0 0.0 +dft:ebf 15 50 70 1.40E-2 1.60E-2 1.80E-2 1.24E-2 1.53E-2 1.66E-2 2.37E-4 0.0 0.0 0.0 +dft:excf 15 49 68 2.00E-3 3.75E-3 6.00E-3 2.08E-3 2.68E-3 2.93E-3 4.31E-5 0.0 0.0 0.0 +dft:diag 6 6 6 0.0 7.50E-4 1.00E-3 1.53E-3 1.53E-3 1.53E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.24E-5 4.41E-5 4.53E-5 9.06E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 8.35E-4 8.36E-4 8.37E-4 1.67E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 3.00E-3 4.00E-3 2.72E-3 2.73E-3 2.74E-3 5.47E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.38 0.67 0.78 0.79 0.79 0.79 0.16 0.0 0.0 0.0 +dft:dgemm 41 41 41 9.99E-4 2.25E-3 3.00E-3 2.46E-3 2.51E-3 2.53E-3 6.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.50E-3 6.00E-3 5.85E-3 5.87E-3 5.88E-3 5.88E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.55 0.87 0.99 1.0 1.0 1.0 1.0 0.0 0.0 0.0 +dft:total 1 1 1 0.58 0.90 1.0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.79D+02 + with a timing overhead of 1.39D-04s - Task times cpu: 13.6s wall: 13.6s - - + Task times cpu: 1.0s wall: 1.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + perdew86 is a nonlocal functional; adding perdew81 local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 T F F F F 1.000000 0.000000 + 4 F T F F F 1.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -14983,12 +20231,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -15000,7 +20249,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15015,7 +20264,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15024,18 +20273,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew86 Correlation (JP Perdew, Phys.Rev. B 33, 8822 (1986) doi:10.1103/PhysRevB.33.8822) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -15044,129 +20287,141 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 48.1 + Time prior to 1st pass: 48.1 - Time after variat. SCF: 557.6 - Time prior to 1st pass: 557.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.5709005444 -7.23D+03 4.86D-03 1.60D-02 560.2 - d= 0,ls=0.0,diis 2 -7234.5717702371 -8.70D-04 7.72D-04 3.64D-04 562.7 - d= 0,ls=0.0,diis 3 -7234.5717948183 -2.46D-05 1.56D-04 3.67D-06 565.1 - d= 0,ls=0.0,diis 4 -7234.5717953633 -5.45D-07 1.89D-05 9.38D-08 567.6 - d= 0,ls=0.0,diis 5 -7234.5717953752 -1.19D-08 1.28D-06 2.51D-10 570.1 + d= 0,ls=0.0,diis 1 -7234.5709002951 -7.23D+03 4.86D-03 1.60D-02 48.3 + d= 0,ls=0.0,diis 2 -7234.5717700282 -8.70D-04 7.72D-04 3.64D-04 48.5 + d= 0,ls=0.0,diis 3 -7234.5717948188 -2.48D-05 1.56D-04 3.67D-06 48.6 + d= 0,ls=0.0,diis 4 -7234.5717953629 -5.44D-07 1.89D-05 9.36D-08 48.7 + d= 0,ls=0.0,diis 5 -7234.5717953747 -1.19D-08 1.28D-06 2.50D-10 48.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.571795375230 - One electron energy = -9932.195325260333 - Coulomb energy = 2879.850714736239 - Exchange-Corr. energy = -182.227184851136 + Total DFT energy = -7234.571795374750 + One electron energy = -9932.195324981663 + Coulomb energy = 2879.850714451999 + Exchange-Corr. energy = -182.227184845086 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000032503 - Total iterative time = 12.5s - + Total iterative time = 0.7s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-6.066688D+00 - MO Center= -6.6D-17, 1.0D-16, 2.4D-16, r^2= 1.9D-01 + MO Center= -2.9D-16, -1.1D-15, -2.6D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.146835 1 Xe px 10 0.702269 1 Xe px - 15 -0.227920 1 Xe pz 14 -0.225602 1 Xe py - 7 -0.205596 1 Xe px - + 14 -0.709749 1 Xe py 13 0.689806 1 Xe px + 15 -0.662192 1 Xe pz 11 -0.434617 1 Xe py + 10 0.422406 1 Xe px 12 -0.405496 1 Xe pz + Vector 18 Occ=2.000000D+00 E=-6.066688D+00 - MO Center= -1.5D-16, -3.4D-16, -9.7D-17, r^2= 1.9D-01 + MO Center= 8.5D-16, -4.6D-16, 9.8D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.167092 1 Xe pz 12 0.714673 1 Xe pz - 13 0.235778 1 Xe px 9 -0.209227 1 Xe pz - + 13 0.848337 1 Xe px 14 0.835617 1 Xe py + 10 0.519483 1 Xe px 11 0.511693 1 Xe py + 7 -0.152083 1 Xe px + Vector 19 Occ=2.000000D+00 E=-2.830968D+00 - MO Center= -1.3D-17, -4.3D-18, -1.4D-16, r^2= 2.5D-01 + MO Center= -4.5D-17, 6.4D-17, 1.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.830116 1 Xe dxz 24 -0.727979 1 Xe dxz - 32 0.366461 1 Xe dyz - + 33 0.947309 1 Xe dzz 29 0.891524 1 Xe dxy + 28 -0.472697 1 Xe dxx 31 -0.474613 1 Xe dyy + 27 -0.376818 1 Xe dzz 23 -0.354628 1 Xe dxy + 22 0.188028 1 Xe dxx 25 0.188790 1 Xe dyy + Vector 20 Occ=2.000000D+00 E=-2.830968D+00 - MO Center= -8.1D-16, -4.4D-17, -1.2D-16, r^2= 2.5D-01 + MO Center= 2.0D-16, -2.0D-16, 4.9D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.840734 1 Xe dxy 23 -0.732202 1 Xe dxy - 32 0.288317 1 Xe dyz - + 30 1.317510 1 Xe dxz 32 -1.323318 1 Xe dyz + 24 -0.524076 1 Xe dxz 26 0.526386 1 Xe dyz + Vector 21 Occ=2.000000D+00 E=-2.830968D+00 - MO Center= -3.7D-17, 3.8D-16, -3.0D-16, r^2= 2.5D-01 + MO Center= -6.0D-17, 1.4D-15, -6.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.808696 1 Xe dyz 26 -0.719459 1 Xe dyz - 30 -0.349439 1 Xe dxz 29 -0.308512 1 Xe dxy - + 28 0.794914 1 Xe dxx 31 -0.791380 1 Xe dyy + 30 0.697750 1 Xe dxz 32 0.697167 1 Xe dyz + 22 -0.316199 1 Xe dxx 25 0.314793 1 Xe dyy + 24 -0.277549 1 Xe dxz 26 -0.277317 1 Xe dyz + Vector 22 Occ=2.000000D+00 E=-2.830968D+00 - MO Center= 8.9D-16, 3.6D-16, -2.6D-15, r^2= 2.5D-01 + MO Center= 8.9D-16, 6.7D-16, -2.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.047461 1 Xe dzz 28 -0.745872 1 Xe dxx - 27 -0.416656 1 Xe dzz 31 -0.301589 1 Xe dyy - 22 0.296691 1 Xe dxx - + 30 1.124972 1 Xe dxz 32 1.118394 1 Xe dyz + 28 -0.492759 1 Xe dxx 31 0.493609 1 Xe dyy + 24 -0.447489 1 Xe dxz 26 -0.444872 1 Xe dyz + 22 0.196008 1 Xe dxx 25 -0.196346 1 Xe dyy + Vector 23 Occ=2.000000D+00 E=-2.830968D+00 - MO Center= 5.3D-16, -6.2D-16, 1.7D-16, r^2= 2.5D-01 + MO Center= 1.1D-15, 7.9D-16, -7.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.035356 1 Xe dyy 28 -0.778949 1 Xe dxx - 25 -0.411841 1 Xe dyy 22 0.309848 1 Xe dxx - 33 -0.256407 1 Xe dzz - + 29 1.641334 1 Xe dxy 23 -0.652886 1 Xe dxy + 33 -0.514863 1 Xe dzz 31 0.260247 1 Xe dyy + 28 0.254616 1 Xe dxx 27 0.204801 1 Xe dzz + Vector 24 Occ=2.000000D+00 E=-9.900167D-01 - MO Center= 1.0D-15, -7.4D-16, 3.8D-15, r^2= 1.2D+00 + MO Center= -3.0D-15, 3.0D-15, 5.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.693333 1 Xe s 4 0.519422 1 Xe s 6 -0.474090 1 Xe s 3 -0.274500 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-4.995983D-01 - MO Center= -3.1D-15, 2.8D-15, 2.5D-14, r^2= 1.7D+00 + MO Center= 1.7D-15, -9.7D-16, 6.9D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.699169 1 Xe pz 16 0.561356 1 Xe px - 15 0.413598 1 Xe pz 13 0.332074 1 Xe px - 17 0.310541 1 Xe py 12 0.185580 1 Xe pz - 14 0.183703 1 Xe py 21 0.169183 1 Xe pz - + 16 0.575381 1 Xe px 17 -0.575099 1 Xe py + 18 0.488460 1 Xe pz 13 0.340370 1 Xe px + 14 -0.340203 1 Xe py 15 0.288951 1 Xe pz + 10 0.152723 1 Xe px 11 -0.152648 1 Xe py + Vector 26 Occ=2.000000D+00 E=-4.995983D-01 - MO Center= 2.9D-16, 7.0D-16, 7.0D-16, r^2= 1.7D+00 + MO Center= -7.3D-15, -6.0D-15, -2.8D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.887504 1 Xe py 14 0.525009 1 Xe py - 18 -0.324260 1 Xe pz 11 0.235570 1 Xe py - 20 0.214756 1 Xe py 15 -0.191818 1 Xe pz - + 18 0.813506 1 Xe pz 15 0.481235 1 Xe pz + 16 -0.347894 1 Xe px 17 0.342887 1 Xe py + 12 0.215929 1 Xe pz 13 -0.205799 1 Xe px + 14 0.202837 1 Xe py 21 0.196850 1 Xe pz + Vector 27 Occ=2.000000D+00 E=-4.995983D-01 - MO Center= 1.5D-14, 5.1D-16, -4.4D-15, r^2= 1.7D+00 + MO Center= -8.2D-14, -8.1D-14, 1.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.760057 1 Xe px 18 -0.553545 1 Xe pz - 13 0.449617 1 Xe px 15 -0.327453 1 Xe pz - 10 0.201742 1 Xe px 19 0.183917 1 Xe px - + 16 0.669553 1 Xe px 17 0.672372 1 Xe py + 13 0.396078 1 Xe px 14 0.397746 1 Xe py + 10 0.177719 1 Xe px 11 0.178467 1 Xe py + 19 0.162017 1 Xe px 20 0.162699 1 Xe py + Vector 28 Occ=0.000000D+00 E= 2.694704D-01 - MO Center= 1.0D-14, 4.2D-15, 5.2D-14, r^2= 4.3D+00 + MO Center= -1.6D-11, -1.6D-11, 8.9D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.139186 1 Xe s 5 1.718522 1 Xe s @@ -15174,76 +20429,74 @@ set dft:direct F 39 -1.321576 1 Xe dzz 4 0.748579 1 Xe s 28 0.694345 1 Xe dxx 31 0.694345 1 Xe dyy 33 0.694345 1 Xe dzz 3 -0.386885 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 3.144646D-01 - MO Center= 4.2D-15, -1.5D-14, -4.1D-14, r^2= 5.0D+00 + MO Center= -4.8D-15, -8.7D-15, -9.0D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.090646 1 Xe px 16 -0.985576 1 Xe px - 20 0.709500 1 Xe py 17 -0.641149 1 Xe py - 13 -0.395297 1 Xe px 21 0.322544 1 Xe pz - 18 -0.291471 1 Xe pz 14 -0.257153 1 Xe py - 10 -0.168086 1 Xe px - + 21 1.340498 1 Xe pz 18 -1.211358 1 Xe pz + 15 -0.485854 1 Xe pz 12 -0.206592 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 3.144646D-01 - MO Center= 4.5D-15, -8.3D-15, -4.5D-14, r^2= 5.0D+00 + MO Center= 1.9D-14, -4.0D-14, 2.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.241205 1 Xe pz 18 -1.121630 1 Xe pz - 19 -0.477176 1 Xe px 15 -0.449866 1 Xe pz - 16 0.431206 1 Xe px 12 -0.191289 1 Xe pz - 13 0.172949 1 Xe px 20 0.169257 1 Xe py - 17 -0.152951 1 Xe py - + 19 0.947946 1 Xe px 20 -0.947804 1 Xe py + 16 -0.856624 1 Xe px 17 0.856495 1 Xe py + 13 -0.343576 1 Xe px 14 0.343525 1 Xe py + Vector 31 Occ=0.000000D+00 E= 3.144646D-01 - MO Center= -2.0D-14, 1.7D-14, -1.2D-14, r^2= 5.0D+00 + MO Center= 1.6D-11, 1.6D-11, -1.1D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.124676 1 Xe py 17 -1.016328 1 Xe py - 19 -0.616220 1 Xe px 16 0.556855 1 Xe px - 14 -0.407631 1 Xe py 21 -0.390270 1 Xe pz - 18 0.352672 1 Xe pz 13 0.223345 1 Xe px - 11 -0.173331 1 Xe py - + 19 0.947804 1 Xe px 20 0.947946 1 Xe py + 16 -0.856495 1 Xe px 17 -0.856624 1 Xe py + 13 -0.343525 1 Xe px 14 -0.343576 1 Xe py + Vector 32 Occ=0.000000D+00 E= 4.369279D-01 - MO Center= 2.6D-15, -1.6D-15, 7.9D-18, r^2= 1.9D+00 + MO Center= -3.4D-16, 3.5D-16, -1.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.800505 1 Xe dxy 29 0.610598 1 Xe dxy - 23 -0.216049 1 Xe dxy 36 0.193817 1 Xe dxz - + 39 0.919900 1 Xe dzz 35 0.865124 1 Xe dxy + 37 -0.461848 1 Xe dyy 34 -0.458052 1 Xe dxx + 33 0.311962 1 Xe dzz 29 0.293386 1 Xe dxy + 31 -0.156625 1 Xe dyy 28 -0.155337 1 Xe dxx + Vector 33 Occ=0.000000D+00 E= 4.369279D-01 - MO Center= 7.0D-16, -4.5D-15, -2.1D-15, r^2= 1.9D+00 + MO Center= -3.1D-15, 2.9D-15, -3.0D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.956238 1 Xe dyy 39 -0.838202 1 Xe dzz - 31 0.324285 1 Xe dyy 33 -0.284256 1 Xe dzz - 36 0.184256 1 Xe dxz - + 38 -1.292232 1 Xe dyz 36 1.271616 1 Xe dxz + 32 -0.438229 1 Xe dyz 30 0.431238 1 Xe dxz + 26 0.155059 1 Xe dyz 24 -0.152586 1 Xe dxz + Vector 34 Occ=0.000000D+00 E= 4.369279D-01 - MO Center= 1.1D-14, -7.6D-16, 2.6D-14, r^2= 1.9D+00 + MO Center= 1.1D-14, 1.2D-14, -1.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.787443 1 Xe dxz 30 0.606168 1 Xe dxz - 24 -0.214482 1 Xe dxz 35 -0.202555 1 Xe dxy - + 36 1.245889 1 Xe dxz 38 1.230752 1 Xe dyz + 30 0.422513 1 Xe dxz 32 0.417380 1 Xe dyz + 37 -0.249778 1 Xe dyy 34 0.234179 1 Xe dxx + Vector 35 Occ=0.000000D+00 E= 4.369279D-01 - MO Center= 3.9D-16, 2.9D-15, -3.4D-15, r^2= 1.9D+00 + MO Center= 9.8D-15, 1.4D-14, 6.6D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.801294 1 Xe dyz 32 0.610865 1 Xe dyz - 26 -0.216144 1 Xe dyz - + 34 0.879372 1 Xe dxx 37 -0.872777 1 Xe dyy + 36 -0.353975 1 Xe dxz 38 -0.329792 1 Xe dyz + 28 0.298218 1 Xe dxx 31 -0.295981 1 Xe dyy + Vector 36 Occ=0.000000D+00 E= 4.369279D-01 - MO Center= -2.8D-14, 4.2D-15, 3.3D-15, r^2= 1.9D+00 + MO Center= -6.2D-16, 5.6D-15, -1.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.035535 1 Xe dxx 39 -0.629606 1 Xe dzz - 37 -0.405928 1 Xe dyy 28 0.351177 1 Xe dxx - 33 -0.213516 1 Xe dzz - + 35 1.596875 1 Xe dxy 29 0.541542 1 Xe dxy + 39 -0.500268 1 Xe dzz 37 0.251565 1 Xe dyy + 34 0.248703 1 Xe dxx 23 -0.191615 1 Xe dxy + 33 -0.169654 1 Xe dzz + Vector 37 Occ=0.000000D+00 E= 1.361491D+00 - MO Center= 1.7D-17, -1.2D-16, 8.1D-17, r^2= 2.7D+00 + MO Center= 2.9D-13, 2.9D-13, 2.6D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.728479 1 Xe s 34 -2.754230 1 Xe dxx @@ -15251,22 +20504,127 @@ set dft:direct F 28 1.669241 1 Xe dxx 31 1.669241 1 Xe dyy 33 1.669241 1 Xe dzz 4 1.566897 1 Xe s 5 -1.559440 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.59E-4 2.60E-4 2.61E-4 5.23E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.74 0.74 0.74 0.74 0.74 0.74 0.15 0.0 0.0 0.0 +dft:xcrho 40 51 60 6.80E-2 7.07E-2 7.60E-2 7.13E-2 7.24E-2 7.51E-2 1.25E-3 0.0 0.0 0.0 +dft:tabcd 40 50 58 9.70E-2 0.10 0.11 9.84E-2 0.10 0.11 1.83E-3 0.0 0.0 0.0 +dft:ebf 40 51 60 4.90E-2 5.02E-2 5.10E-2 4.84E-2 5.00E-2 5.30E-2 8.84E-4 0.0 0.0 0.0 +dft:excf 40 50 58 5.00E-3 9.25E-3 1.30E-2 7.59E-3 8.11E-3 8.58E-3 1.48E-4 0.0 0.0 0.0 +dft:diag 6 6 6 2.00E-3 2.00E-3 2.00E-3 1.54E-3 1.54E-3 1.54E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.89E-5 4.22E-5 4.41E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 8.39E-4 8.40E-4 8.42E-4 1.68E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.67E-3 2.68E-3 2.68E-3 5.36E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.74 0.74 0.74 0.74 0.74 0.74 0.15 0.0 0.0 0.0 +dft:dgemm 41 41 41 3.00E-3 3.50E-3 4.00E-3 2.46E-3 2.51E-3 2.53E-3 6.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 5.00E-3 5.94E-3 5.96E-3 5.97E-3 5.97E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.91 0.91 0.92 0.92 0.92 0.92 0.92 0.0 0.0 0.0 +dft:total 1 1 1 0.93 0.94 0.94 0.95 0.95 0.95 0.95 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.83D+02 + with a timing overhead of 1.41D-04s - Task times cpu: 14.3s wall: 14.4s - - + Task times cpu: 0.9s wall: 1.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + perdew91 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 1.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -15284,12 +20642,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -15301,7 +20660,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15316,7 +20675,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15325,18 +20684,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew91 Correlation (JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, C. Fiolhais, Phys.Rev. B 46, 6671 (1992) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -15345,131 +20698,136 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 49.1 + Time prior to 1st pass: 49.1 - Time after variat. SCF: 572.0 - Time prior to 1st pass: 572.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.4101608824 -7.23D+03 5.74D-03 8.29D-03 574.5 - d= 0,ls=0.0,diis 2 -7234.4113304482 -1.17D-03 8.77D-04 4.88D-04 577.1 - d= 0,ls=0.0,diis 3 -7234.4113634181 -3.30D-05 2.05D-04 5.47D-06 579.7 - d= 0,ls=0.0,diis 4 -7234.4113643620 -9.44D-07 1.53D-05 5.63D-08 582.2 - d= 0,ls=0.0,diis 5 -7234.4113643712 -9.14D-09 1.68D-06 3.62D-10 584.8 + d= 0,ls=0.0,diis 1 -7234.4101608819 -7.23D+03 5.74D-03 8.29D-03 49.2 + d= 0,ls=0.0,diis 2 -7234.4113304478 -1.17D-03 8.77D-04 4.88D-04 49.4 + d= 0,ls=0.0,diis 3 -7234.4113634177 -3.30D-05 2.05D-04 5.47D-06 49.6 + d= 0,ls=0.0,diis 4 -7234.4113643615 -9.44D-07 1.53D-05 5.63D-08 49.7 + d= 0,ls=0.0,diis 5 -7234.4113643707 -9.13D-09 1.68D-06 3.62D-10 49.9 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.411364371171 - One electron energy = -9932.371242844878 - Coulomb energy = 2880.030922014763 - Exchange-Corr. energy = -182.071043541056 + Total DFT energy = -7234.411364370682 + One electron energy = -9932.371242841564 + Coulomb energy = 2880.030922012250 + Exchange-Corr. energy = -182.071043541368 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000031707 - Total iterative time = 12.8s - + Total iterative time = 0.8s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-6.063369D+00 - MO Center= 4.1D-18, -1.1D-16, 7.6D-16, r^2= 1.9D-01 + MO Center= -3.2D-16, 5.4D-16, -5.0D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.069236 1 Xe pz 12 0.654746 1 Xe pz - 14 -0.524461 1 Xe py 11 -0.321153 1 Xe py - 9 -0.191685 1 Xe pz - + 14 1.045490 1 Xe py 11 0.640205 1 Xe py + 13 0.420068 1 Xe px 15 -0.385775 1 Xe pz + 10 0.257229 1 Xe px 12 -0.236229 1 Xe pz + 8 -0.187428 1 Xe py + Vector 18 Occ=2.000000D+00 E=-6.063369D+00 - MO Center= 1.1D-15, 3.0D-16, -4.9D-17, r^2= 1.9D-01 + MO Center= -1.6D-16, -3.0D-16, -1.6D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.184136 1 Xe px 10 0.725105 1 Xe px - 7 -0.212284 1 Xe px - + 15 1.126438 1 Xe pz 12 0.689774 1 Xe pz + 14 0.347872 1 Xe py 11 0.213019 1 Xe py + 9 -0.201940 1 Xe pz 13 0.168674 1 Xe px + Vector 19 Occ=2.000000D+00 E=-2.827441D+00 - MO Center= 1.2D-16, 2.8D-16, 1.6D-16, r^2= 2.5D-01 + MO Center= 3.3D-16, 2.5D-16, 6.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.616410 1 Xe dyz 30 0.875315 1 Xe dxz - 26 -0.642933 1 Xe dyz 24 -0.348160 1 Xe dxz - 29 -0.279248 1 Xe dxy - + 33 1.066631 1 Xe dzz 31 -0.595084 1 Xe dyy + 28 -0.471547 1 Xe dxx 27 -0.424256 1 Xe dzz + 25 0.236697 1 Xe dyy 22 0.187560 1 Xe dxx + 32 0.179901 1 Xe dyz + Vector 20 Occ=2.000000D+00 E=-2.827441D+00 - MO Center= -2.0D-16, 9.9D-17, 8.4D-17, r^2= 2.5D-01 + MO Center= 2.4D-16, -2.2D-16, 1.2D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.649236 1 Xe dxz 32 -0.850078 1 Xe dyz - 24 -0.655990 1 Xe dxz 26 0.338122 1 Xe dyz - 29 0.160330 1 Xe dxy - + 28 0.963963 1 Xe dxx 31 -0.876365 1 Xe dyy + 22 -0.383420 1 Xe dxx 25 0.348577 1 Xe dyy + 32 0.205248 1 Xe dyz 29 -0.180235 1 Xe dxy + Vector 21 Occ=2.000000D+00 E=-2.827441D+00 - MO Center= -5.7D-16, -6.0D-16, 1.5D-16, r^2= 2.5D-01 + MO Center= 1.0D-16, 5.5D-17, 2.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.025553 1 Xe dyy 28 -0.774044 1 Xe dxx - 25 -0.407917 1 Xe dyy 22 0.307879 1 Xe dxx - 33 -0.251509 1 Xe dzz 29 0.210264 1 Xe dxy - + 29 1.606577 1 Xe dxy 30 0.897327 1 Xe dxz + 23 -0.639022 1 Xe dxy 24 -0.356915 1 Xe dxz + 32 -0.214867 1 Xe dyz + Vector 22 Occ=2.000000D+00 E=-2.827441D+00 - MO Center= -1.2D-16, -1.1D-16, 1.3D-17, r^2= 2.5D-01 + MO Center= 1.9D-17, 7.6D-18, 2.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.826289 1 Xe dxy 23 -0.726413 1 Xe dxy - 32 0.327430 1 Xe dyz - + 30 1.246019 1 Xe dxz 32 -1.091956 1 Xe dyz + 29 -0.854864 1 Xe dxy 24 -0.495609 1 Xe dxz + 26 0.434329 1 Xe dyz 23 0.340025 1 Xe dxy + Vector 23 Occ=2.000000D+00 E=-2.827441D+00 - MO Center= 1.7D-16, -7.2D-17, -3.5D-16, r^2= 2.5D-01 + MO Center= 7.6D-17, -1.9D-17, -3.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.042660 1 Xe dzz 28 -0.738559 1 Xe dxx - 27 -0.414722 1 Xe dzz 31 -0.304101 1 Xe dyy - 22 0.293765 1 Xe dxx 32 -0.181771 1 Xe dyz - + 32 1.475323 1 Xe dyz 30 1.056014 1 Xe dxz + 26 -0.586815 1 Xe dyz 24 -0.420034 1 Xe dxz + 29 -0.357603 1 Xe dxy 31 0.150489 1 Xe dyy + Vector 24 Occ=2.000000D+00 E=-9.862384D-01 - MO Center= -5.1D-16, -2.6D-15, 2.1D-16, r^2= 1.2D+00 + MO Center= -7.9D-16, -2.3D-15, 4.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.693342 1 Xe s 4 0.518889 1 Xe s 6 -0.463639 1 Xe s 3 -0.274505 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-4.962396D-01 - MO Center= -2.8D-15, -3.7D-16, 6.1D-17, r^2= 1.7D+00 + MO Center= -2.2D-16, 4.8D-15, -2.7D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.745493 1 Xe py 18 0.590894 1 Xe pz - 14 0.440510 1 Xe py 15 0.349158 1 Xe pz - 11 0.197621 1 Xe py 20 0.177695 1 Xe py - 12 0.156639 1 Xe pz - + 16 0.933829 1 Xe px 13 0.551797 1 Xe px + 10 0.247547 1 Xe px 19 0.222586 1 Xe px + Vector 26 Occ=2.000000D+00 E=-4.962396D-01 - MO Center= -5.2D-16, -8.0D-16, 2.8D-16, r^2= 1.7D+00 + MO Center= -2.6D-15, -8.3D-16, -7.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.745711 1 Xe pz 17 -0.590736 1 Xe py - 15 0.440639 1 Xe pz 14 -0.349065 1 Xe py - 12 0.197679 1 Xe pz 21 0.177747 1 Xe pz - 11 -0.156597 1 Xe py - + 18 0.929950 1 Xe pz 15 0.549505 1 Xe pz + 12 0.246519 1 Xe pz 21 0.221662 1 Xe pz + 17 -0.165033 1 Xe py + Vector 27 Occ=2.000000D+00 E=-4.962396D-01 - MO Center= -3.5D-16, 4.6D-16, -3.0D-15, r^2= 1.7D+00 + MO Center= 5.4D-16, -3.0D-15, 1.4D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.951172 1 Xe px 13 0.562045 1 Xe px - 10 0.252144 1 Xe px 19 0.226720 1 Xe px - + 17 0.929246 1 Xe py 14 0.549089 1 Xe py + 11 0.246332 1 Xe py 20 0.221494 1 Xe py + Vector 28 Occ=0.000000D+00 E= 2.785620D-01 - MO Center= 8.5D-15, -2.0D-14, 9.1D-15, r^2= 4.3D+00 + MO Center= -3.1D-14, -6.2D-14, 7.0D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.133019 1 Xe s 5 1.720267 1 Xe s @@ -15477,78 +20835,71 @@ set dft:direct F 39 -1.318427 1 Xe dzz 4 0.745386 1 Xe s 28 0.691929 1 Xe dxx 31 0.691929 1 Xe dyy 33 0.691929 1 Xe dzz 3 -0.386811 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 3.209017D-01 - MO Center= -2.4D-16, -2.1D-15, -3.4D-15, r^2= 5.0D+00 + MO Center= 2.1D-15, -3.8D-15, -6.5D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.175126 1 Xe pz 18 -1.059781 1 Xe pz - 20 0.645070 1 Xe py 17 -0.581752 1 Xe py - 15 -0.424637 1 Xe pz 14 -0.233099 1 Xe py - 12 -0.180523 1 Xe pz - + 21 1.339078 1 Xe pz 18 -1.207640 1 Xe pz + 15 -0.483882 1 Xe pz 12 -0.205710 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 3.209017D-01 - MO Center= -1.2D-15, 1.7D-14, -1.0D-14, r^2= 5.0D+00 + MO Center= 2.7D-14, 6.5D-15, -1.2D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.173171 1 Xe py 17 -1.058018 1 Xe py - 21 -0.640904 1 Xe pz 18 0.577996 1 Xe pz - 14 -0.423931 1 Xe py 15 0.231593 1 Xe pz - 11 -0.180223 1 Xe py - + 19 1.340144 1 Xe px 16 -1.208601 1 Xe px + 13 -0.484267 1 Xe px 10 -0.205873 1 Xe px + Vector 31 Occ=0.000000D+00 E= 3.209017D-01 - MO Center= -9.5D-15, 2.4D-15, -1.2D-14, r^2= 5.0D+00 + MO Center= -1.8D-15, 6.4D-14, -3.5D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.336377 1 Xe px 16 -1.205204 1 Xe px - 13 -0.482906 1 Xe px 10 -0.205295 1 Xe px - + 20 1.338681 1 Xe py 17 -1.207282 1 Xe py + 14 -0.483738 1 Xe py 11 -0.205649 1 Xe py + Vector 32 Occ=0.000000D+00 E= 4.392708D-01 - MO Center= -1.5D-15, -5.0D-15, 8.2D-15, r^2= 1.9D+00 + MO Center= 5.8D-16, 3.1D-15, 2.5D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.335478 1 Xe dxz 38 -0.891663 1 Xe dyz - 35 -0.847690 1 Xe dxy 30 0.452710 1 Xe dxz - 32 -0.302262 1 Xe dyz 29 -0.287356 1 Xe dxy - 24 -0.160167 1 Xe dxz - + 39 0.953702 1 Xe dzz 37 -0.817834 1 Xe dyy + 33 0.323293 1 Xe dzz 36 0.287353 1 Xe dxz + 31 -0.277235 1 Xe dyy 38 0.163975 1 Xe dyz + Vector 33 Occ=0.000000D+00 E= 4.392708D-01 - MO Center= 1.8D-15, 2.0D-15, 8.8D-15, r^2= 1.9D+00 + MO Center= 3.5D-15, 1.4D-15, -8.8D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.504767 1 Xe dyz 36 1.012065 1 Xe dxz - 32 0.510097 1 Xe dyz 30 0.343077 1 Xe dxz - 26 -0.180471 1 Xe dyz - + 34 1.038031 1 Xe dxx 37 -0.628915 1 Xe dyy + 39 -0.409116 1 Xe dzz 28 0.351879 1 Xe dxx + 31 -0.213194 1 Xe dyy + Vector 34 Occ=0.000000D+00 E= 4.392708D-01 - MO Center= 3.1D-15, 3.5D-15, 4.8D-16, r^2= 1.9D+00 + MO Center= 8.4D-16, -1.0D-14, -5.6D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.578461 1 Xe dxy 36 0.695089 1 Xe dxz - 29 0.535078 1 Xe dxy 38 -0.460780 1 Xe dyz - 30 0.235626 1 Xe dxz 23 -0.189309 1 Xe dxy - 39 -0.185174 1 Xe dzz 32 -0.156198 1 Xe dyz - 37 0.152955 1 Xe dyy - + 35 1.756611 1 Xe dxy 29 0.595468 1 Xe dxy + 38 0.444141 1 Xe dyz 23 -0.210675 1 Xe dxy + 32 0.150558 1 Xe dyz + Vector 35 Occ=0.000000D+00 E= 4.392708D-01 - MO Center= 6.1D-15, 3.7D-15, 1.0D-15, r^2= 1.9D+00 + MO Center= 3.4D-16, 1.1D-15, 1.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.030558 1 Xe dxx 39 -0.672195 1 Xe dzz - 37 -0.358363 1 Xe dyy 28 0.349346 1 Xe dxx - 33 -0.227865 1 Xe dzz - + 38 1.655023 1 Xe dyz 36 -0.637272 1 Xe dxz + 32 0.561032 1 Xe dyz 35 -0.387046 1 Xe dxy + 30 -0.216027 1 Xe dxz 26 -0.198491 1 Xe dyz + Vector 36 Occ=0.000000D+00 E= 4.392708D-01 - MO Center= -1.3D-15, 2.2D-15, -6.7D-16, r^2= 1.9D+00 + MO Center= 1.1D-16, 1.7D-16, 1.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.971419 1 Xe dyy 39 -0.782780 1 Xe dzz - 31 0.329299 1 Xe dyy 35 -0.299700 1 Xe dxy - 33 -0.265352 1 Xe dzz 34 -0.188639 1 Xe dxx - 38 0.172066 1 Xe dyz - + 36 1.674033 1 Xe dxz 38 0.570886 1 Xe dyz + 30 0.567476 1 Xe dxz 35 -0.249952 1 Xe dxy + 24 -0.200771 1 Xe dxz 32 0.193523 1 Xe dyz + 37 0.178984 1 Xe dyy 39 -0.155769 1 Xe dzz + Vector 37 Occ=0.000000D+00 E= 1.366148D+00 - MO Center= 5.0D-19, -3.2D-16, -2.7D-17, r^2= 2.7D+00 + MO Center= 3.2D-16, 2.7D-16, 2.2D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.734945 1 Xe s 34 -2.755817 1 Xe dxx @@ -15556,22 +20907,126 @@ set dft:direct F 28 1.670678 1 Xe dxx 31 1.670678 1 Xe dyy 33 1.670678 1 Xe dzz 4 1.568163 1 Xe s 5 -1.559051 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.64E-4 2.66E-4 2.67E-4 5.34E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.76 0.76 0.76 0.77 0.77 0.77 0.15 0.0 0.0 0.0 +dft:xcrho 45 51 55 6.70E-2 7.00E-2 7.50E-2 6.83E-2 7.03E-2 7.30E-2 1.33E-3 0.0 0.0 0.0 +dft:tabcd 45 51 55 9.40E-2 9.82E-2 0.10 9.74E-2 1.00E-1 0.10 1.90E-3 0.0 0.0 0.0 +dft:ebf 45 51 55 4.90E-2 5.20E-2 5.60E-2 4.84E-2 5.01E-2 5.25E-2 9.54E-4 0.0 0.0 0.0 +dft:excf 45 51 55 2.80E-2 3.22E-2 3.80E-2 3.03E-2 3.22E-2 3.38E-2 6.15E-4 0.0 0.0 0.0 +dft:diag 6 6 6 1.00E-3 1.75E-3 2.00E-3 1.54E-3 1.54E-3 1.54E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.17E-5 4.35E-5 4.58E-5 9.16E-6 0.0 0.0 0.0 +dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 8.36E-4 8.39E-4 8.42E-4 1.68E-4 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 2.67E-3 2.67E-3 2.68E-3 5.35E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.76 0.76 0.76 0.77 0.77 0.77 0.15 0.0 0.0 0.0 +dft:dgemm 41 41 41 3.00E-3 3.75E-3 4.00E-3 2.47E-3 2.52E-3 2.55E-3 6.21E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.00E-3 5.00E-3 5.77E-3 5.79E-3 5.80E-3 5.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.93 0.93 0.94 0.95 0.95 0.95 0.95 0.0 0.0 0.0 +dft:total 1 1 1 0.96 0.96 0.97 0.98 0.98 0.98 0.98 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.85D+02 + with a timing overhead of 1.14D-04s - Task times cpu: 14.7s wall: 14.7s - - + Task times cpu: 1.0s wall: 1.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 T T F F F 1.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -15589,12 +21044,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + OP_Becke88 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -15606,7 +21061,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15621,7 +21076,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15630,18 +21085,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 OP Correlation (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -15650,134 +21099,131 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 50.1 + Time prior to 1st pass: 50.1 - Time after variat. SCF: 586.6 - Time prior to 1st pass: 586.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 + Heap Space remaining (MW): 13.01 13008256 Stack Space remaining (MW): 13.11 13106904 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.9301203303 -7.23D+03 4.38D-03 4.59D-03 589.1 - d= 0,ls=0.0,diis 2 -7233.9308544092 -7.34D-04 6.62D-04 3.05D-04 591.6 - d= 0,ls=0.0,diis 3 -7233.9308752108 -2.08D-05 1.42D-04 2.41D-06 594.1 - d= 0,ls=0.0,diis 4 -7233.9308755713 -3.60D-07 1.32D-05 2.72D-08 596.6 - d= 0,ls=0.0,diis 5 -7233.9308755751 -3.79D-09 7.30D-07 1.28D-10 599.0 + d= 0,ls=0.0,diis 1 -7233.9301203297 -7.23D+03 4.38D-03 4.59D-03 50.2 + d= 0,ls=0.0,diis 2 -7233.9308544086 -7.34D-04 6.62D-04 3.05D-04 50.4 + d= 0,ls=0.0,diis 3 -7233.9308752103 -2.08D-05 1.42D-04 2.41D-06 50.5 + d= 0,ls=0.0,diis 4 -7233.9308755708 -3.60D-07 1.32D-05 2.72D-08 50.7 + d= 0,ls=0.0,diis 5 -7233.9308755746 -3.78D-09 7.30D-07 1.28D-10 50.8 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7233.930875575064 - One electron energy = -9932.046274557782 - Coulomb energy = 2879.694797071083 - Exchange-Corr. energy = -181.579398088364 + Total DFT energy = -7233.930875574581 + One electron energy = -9932.046274555809 + Coulomb energy = 2879.694797069942 + Exchange-Corr. energy = -181.579398088714 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000032907 - Total iterative time = 12.4s - + Total iterative time = 0.7s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 17 Occ=2.000000D+00 E=-6.049294D+00 - MO Center= 8.5D-18, -8.6D-16, 8.7D-17, r^2= 1.9D-01 + MO Center= 1.7D-16, -5.9D-15, 4.6D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.893401 1 Xe pz 14 -0.569378 1 Xe py - 12 0.547233 1 Xe pz 13 0.543370 1 Xe px - 11 -0.348760 1 Xe py 10 0.332829 1 Xe px - 9 -0.160227 1 Xe pz - + 15 1.125210 1 Xe pz 12 0.689222 1 Xe pz + 13 -0.389237 1 Xe px 10 -0.238419 1 Xe px + 9 -0.201800 1 Xe pz + Vector 18 Occ=2.000000D+00 E=-6.049294D+00 - MO Center= -1.6D-18, 5.9D-16, 4.3D-16, r^2= 1.9D-01 + MO Center= 3.9D-16, 6.8D-15, -1.5D-18, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.021350 1 Xe py 11 0.625605 1 Xe py - 13 0.507092 1 Xe px 15 0.342506 1 Xe pz - 10 0.310608 1 Xe px 12 0.209794 1 Xe pz - 8 -0.183174 1 Xe py - + 14 1.190630 1 Xe py 11 0.729294 1 Xe py + 8 -0.213533 1 Xe py + Vector 19 Occ=2.000000D+00 E=-2.815760D+00 - MO Center= 5.6D-16, 1.9D-16, -3.5D-16, r^2= 2.5D-01 + MO Center= -5.4D-17, -8.4D-19, -1.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.707391 1 Xe dxz 29 -0.730804 1 Xe dxy - 24 -0.679273 1 Xe dxz 23 0.290745 1 Xe dxy - 32 0.198474 1 Xe dyz - + 28 0.934817 1 Xe dxx 33 -0.932820 1 Xe dzz + 22 -0.371910 1 Xe dxx 27 0.371116 1 Xe dzz + Vector 20 Occ=2.000000D+00 E=-2.815760D+00 - MO Center= -3.5D-16, 3.6D-16, 1.9D-16, r^2= 2.5D-01 + MO Center= -1.2D-16, -3.7D-19, -9.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.705988 1 Xe dxy 30 0.746784 1 Xe dxz - 23 -0.678715 1 Xe dxy 24 -0.297103 1 Xe dxz - + 30 1.867612 1 Xe dxz 24 -0.743016 1 Xe dxz + Vector 21 Occ=2.000000D+00 E=-2.815760D+00 - MO Center= -7.8D-17, 1.4D-15, 4.1D-16, r^2= 2.5D-01 + MO Center= -9.1D-17, 5.4D-15, -6.0D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.851703 1 Xe dyz 26 -0.736687 1 Xe dyz - 29 0.210128 1 Xe dxy - + 29 1.542728 1 Xe dxy 32 1.052921 1 Xe dyz + 23 -0.613763 1 Xe dxy 26 -0.418897 1 Xe dyz + Vector 22 Occ=2.000000D+00 E=-2.815760D+00 - MO Center= -7.0D-18, 1.8D-16, 2.8D-16, r^2= 2.5D-01 + MO Center= -2.2D-17, 5.6D-15, 1.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.027935 1 Xe dyy 33 -0.796241 1 Xe dzz - 25 -0.408956 1 Xe dyy 27 0.316779 1 Xe dzz - 28 -0.231694 1 Xe dxx - + 32 1.542718 1 Xe dyz 29 -1.052898 1 Xe dxy + 26 -0.613759 1 Xe dyz 23 0.418888 1 Xe dxy + Vector 23 Occ=2.000000D+00 E=-2.815760D+00 - MO Center= 1.2D-15, -5.1D-17, 7.2D-16, r^2= 2.5D-01 + MO Center= 9.1D-17, 7.1D-15, -2.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.053159 1 Xe dxx 33 -0.727245 1 Xe dzz - 22 -0.418992 1 Xe dxx 31 -0.325914 1 Xe dyy - 27 0.289329 1 Xe dzz - + 31 1.078365 1 Xe dyy 33 -0.540911 1 Xe dzz + 28 -0.537454 1 Xe dxx 25 -0.429020 1 Xe dyy + 27 0.215197 1 Xe dzz 22 0.213822 1 Xe dxx + Vector 24 Occ=2.000000D+00 E=-9.770012D-01 - MO Center= -5.0D-15, -4.3D-15, -6.9D-15, r^2= 1.2D+00 + MO Center= 1.1D-15, -5.3D-14, 4.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.695178 1 Xe s 4 0.517870 1 Xe s 6 -0.475974 1 Xe s 3 -0.274813 1 Xe s - + Vector 25 Occ=2.000000D+00 E=-4.863334D-01 - MO Center= 9.9D-16, -6.7D-16, 7.3D-16, r^2= 1.7D+00 + MO Center= 1.3D-14, -1.5D-14, 1.3D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.824641 1 Xe py 14 0.488257 1 Xe py - 16 -0.455583 1 Xe px 13 -0.269744 1 Xe px - 11 0.219169 1 Xe py 20 0.201057 1 Xe py - + 18 0.750969 1 Xe pz 16 0.576782 1 Xe px + 15 0.444637 1 Xe pz 13 0.341504 1 Xe px + 12 0.199589 1 Xe pz 21 0.183095 1 Xe pz + 10 0.153294 1 Xe px + Vector 26 Occ=2.000000D+00 E=-4.863334D-01 - MO Center= -2.5D-15, 3.1D-15, -1.2D-15, r^2= 1.7D+00 + MO Center= -6.6D-15, -1.2D-14, 6.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.689857 1 Xe px 18 -0.477861 1 Xe pz - 17 0.440109 1 Xe py 13 0.408454 1 Xe px - 15 -0.282934 1 Xe pz 14 0.260581 1 Xe py - 10 0.183347 1 Xe px 19 0.168195 1 Xe px - + 16 0.751732 1 Xe px 18 -0.576819 1 Xe pz + 13 0.445089 1 Xe px 15 -0.341526 1 Xe pz + 10 0.199792 1 Xe px 19 0.183281 1 Xe px + 12 -0.153304 1 Xe pz + Vector 27 Occ=2.000000D+00 E=-4.863334D-01 - MO Center= 5.5D-15, 2.5D-15, 8.0D-15, r^2= 1.7D+00 + MO Center= -8.2D-15, -5.9D-13, -2.0D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.811934 1 Xe pz 15 0.480733 1 Xe pz - 16 0.463132 1 Xe px 13 0.274213 1 Xe px - 12 0.215792 1 Xe pz 21 0.197959 1 Xe pz - 17 0.155636 1 Xe py - + 17 0.946838 1 Xe py 14 0.560608 1 Xe py + 11 0.251646 1 Xe py 20 0.230850 1 Xe py + Vector 28 Occ=0.000000D+00 E= 2.807513D-01 - MO Center= -9.3D-14, -4.7D-14, -2.1D-13, r^2= 4.3D+00 + MO Center= 1.6D-14, -1.3D-10, 6.1D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.154718 1 Xe s 5 1.711946 1 Xe s @@ -15785,78 +21231,76 @@ set dft:direct F 39 -1.329252 1 Xe dzz 4 0.758844 1 Xe s 28 0.701952 1 Xe dxx 31 0.701952 1 Xe dyy 33 0.701952 1 Xe dzz 3 -0.386908 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 3.222587D-01 - MO Center= 4.4D-15, 6.0D-14, 1.8D-17, r^2= 5.0D+00 + MO Center= 1.4D-14, -3.4D-14, -1.5D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.334182 1 Xe py 17 -1.206876 1 Xe py - 14 -0.484414 1 Xe py 11 -0.206064 1 Xe py - + 19 1.185426 1 Xe px 16 -1.072314 1 Xe px + 21 -0.625335 1 Xe pz 18 0.565667 1 Xe pz + 13 -0.430403 1 Xe px 15 0.227046 1 Xe pz + 10 -0.183089 1 Xe px + Vector 30 Occ=0.000000D+00 E= 3.222587D-01 - MO Center= 1.5D-13, -2.0D-14, 1.3D-13, r^2= 5.0D+00 + MO Center= -5.6D-15, -3.3D-14, -4.7D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.024342 1 Xe px 16 -0.926601 1 Xe px - 21 0.855478 1 Xe pz 18 -0.773849 1 Xe pz - 13 -0.371917 1 Xe px 15 -0.310606 1 Xe pz - 10 -0.158210 1 Xe px - + 21 1.185426 1 Xe pz 18 -1.072314 1 Xe pz + 19 0.625335 1 Xe px 16 -0.565667 1 Xe px + 15 -0.430403 1 Xe pz 13 -0.227046 1 Xe px + 12 -0.183089 1 Xe pz + Vector 31 Occ=0.000000D+00 E= 3.222587D-01 - MO Center= -6.5D-14, 1.0D-14, 8.0D-14, r^2= 5.0D+00 + MO Center= 1.4D-15, 1.3D-10, -9.9D-17, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.030322 1 Xe pz 18 -0.932010 1 Xe pz - 19 -0.856526 1 Xe px 16 0.774798 1 Xe px - 15 -0.374088 1 Xe pz 13 0.310987 1 Xe px - 12 -0.159133 1 Xe pz - + 20 1.340253 1 Xe py 17 -1.212368 1 Xe py + 14 -0.486618 1 Xe py 11 -0.207002 1 Xe py + Vector 32 Occ=0.000000D+00 E= 4.509082D-01 - MO Center= -1.1D-15, 1.2D-15, -6.0D-17, r^2= 1.9D+00 + MO Center= -1.4D-15, -2.6D-19, 4.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.028856 1 Xe dxy 36 0.835573 1 Xe dxz - 39 0.630960 1 Xe dzz 38 0.518471 1 Xe dyz - 34 -0.460871 1 Xe dxx 29 0.349177 1 Xe dxy - 30 0.283580 1 Xe dxz 33 0.214138 1 Xe dzz - 32 0.175961 1 Xe dyz 37 -0.170090 1 Xe dyy - + 39 -0.914441 1 Xe dzz 34 0.903246 1 Xe dxx + 33 -0.310347 1 Xe dzz 28 0.306547 1 Xe dxx + Vector 33 Occ=0.000000D+00 E= 4.509082D-01 - MO Center= 1.4D-15, 9.8D-16, 2.6D-15, r^2= 1.9D+00 + MO Center= -2.5D-14, 8.3D-17, -6.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.881591 1 Xe dxy 39 -0.808988 1 Xe dzz - 36 0.584888 1 Xe dxz 34 0.528379 1 Xe dxx - 38 0.400441 1 Xe dyz 29 0.299198 1 Xe dxy - 37 0.280608 1 Xe dyy 33 -0.274558 1 Xe dzz - 30 0.198502 1 Xe dxz 28 0.179323 1 Xe dxx - + 36 1.817781 1 Xe dxz 30 0.616926 1 Xe dxz + 24 -0.218339 1 Xe dxz + Vector 34 Occ=0.000000D+00 E= 4.509082D-01 - MO Center= 2.4D-15, 5.8D-16, 2.1D-16, r^2= 1.9D+00 + MO Center= -7.8D-15, 4.9D-14, 4.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.995933 1 Xe dyy 34 -0.777207 1 Xe dxx - 31 0.338004 1 Xe dyy 28 -0.263772 1 Xe dxx - 39 -0.218726 1 Xe dzz - + 35 1.324883 1 Xe dxy 38 -0.735692 1 Xe dyz + 37 -0.579580 1 Xe dyy 29 0.449644 1 Xe dxy + 34 0.295466 1 Xe dxx 39 0.284114 1 Xe dzz + 32 -0.249682 1 Xe dyz 31 -0.196700 1 Xe dyy + 23 -0.159135 1 Xe dxy + Vector 35 Occ=0.000000D+00 E= 4.509082D-01 - MO Center= 1.3D-15, -9.5D-16, -1.7D-15, r^2= 1.9D+00 + MO Center= 3.7D-16, 4.6D-14, 4.8D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -1.311128 1 Xe dyz 36 1.224710 1 Xe dxz - 32 -0.444976 1 Xe dyz 30 0.415647 1 Xe dxz - 35 -0.283377 1 Xe dxy 26 0.157483 1 Xe dyz - + 38 1.570421 1 Xe dyz 35 0.913850 1 Xe dxy + 32 0.532976 1 Xe dyz 29 0.310146 1 Xe dxy + 26 -0.188628 1 Xe dyz + Vector 36 Occ=0.000000D+00 E= 4.509082D-01 - MO Center= -1.2D-16, -6.0D-15, 4.6D-15, r^2= 1.9D+00 + MO Center= 8.6D-15, 5.4D-14, -5.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.171881 1 Xe dxy 38 -1.075151 1 Xe dyz - 36 -0.873314 1 Xe dxz 29 0.397718 1 Xe dxy - 32 -0.364889 1 Xe dyz 30 -0.296389 1 Xe dxz - + 37 0.874312 1 Xe dyy 35 0.844975 1 Xe dxy + 38 -0.544912 1 Xe dyz 34 -0.445009 1 Xe dxx + 39 -0.429304 1 Xe dzz 31 0.296728 1 Xe dyy + 29 0.286771 1 Xe dxy 32 -0.184934 1 Xe dyz + 28 -0.151029 1 Xe dxx + Vector 37 Occ=0.000000D+00 E= 1.372336D+00 - MO Center= -1.3D-16, -2.2D-16, 2.4D-16, r^2= 2.7D+00 + MO Center= 1.1D-16, 2.1D-12, 1.6D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.716712 1 Xe s 34 -2.751645 1 Xe dxx @@ -15864,26 +21308,130 @@ set dft:direct F 28 1.669679 1 Xe dxx 31 1.669679 1 Xe dyy 33 1.669679 1 Xe dzz 4 1.569082 1 Xe s 5 -1.564780 1 Xe s + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.59E-4 2.61E-4 2.62E-4 5.24E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.73 0.73 0.74 0.74 0.74 0.74 0.15 0.0 0.0 0.0 +dft:xcrho 40 51 60 7.20E-2 7.32E-2 7.60E-2 7.11E-2 7.24E-2 7.58E-2 1.26E-3 0.0 0.0 0.0 +dft:tabcd 40 50 58 9.70E-2 0.10 0.10 9.79E-2 0.10 0.11 1.83E-3 0.0 0.0 0.0 +dft:ebf 40 51 60 4.60E-2 4.97E-2 5.30E-2 4.85E-2 5.00E-2 5.30E-2 8.84E-4 0.0 0.0 0.0 +dft:excf 40 50 58 3.00E-3 4.00E-3 5.00E-3 5.42E-3 5.74E-3 5.98E-3 1.03E-4 0.0 0.0 0.0 +dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 1.55E-3 1.55E-3 1.55E-3 2.59E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.20E-5 4.60E-5 5.01E-5 1.00E-5 0.0 0.0 0.0 +dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 8.55E-4 8.57E-4 8.58E-4 1.72E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.69E-3 2.70E-3 2.70E-3 5.40E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.73 0.73 0.74 0.74 0.74 0.74 0.15 0.0 0.0 0.0 +dft:dgemm 41 41 41 3.00E-3 3.00E-3 3.00E-3 2.46E-3 2.51E-3 2.53E-3 6.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 4.75E-3 6.00E-3 5.75E-3 5.77E-3 5.78E-3 5.78E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.90 0.91 0.91 0.92 0.92 0.92 0.92 0.0 0.0 0.0 +dft:total 1 1 1 0.93 0.94 0.94 0.95 0.95 0.95 0.95 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.83D+02 + with a timing overhead of 1.13D-04s - Task times cpu: 14.3s wall: 14.3s - - + Task times cpu: 0.9s wall: 1.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 T T F F F 1.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT - Wavefunction type: closed shell. + Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 54 Alpha electrons : 27 @@ -15897,12 +21445,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + OPTC Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -15914,7 +21462,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15929,7 +21477,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15938,18 +21486,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -15958,231 +21500,518 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 51.0 + Time prior to 1st pass: 51.0 - Time after variat. SCF: 600.9 - Time prior to 1st pass: 600.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.2298999567 -7.23D+03 2.62D-02 1.65D-01 603.5 - d= 0,ls=0.0,diis 2 -7233.1895689276 4.03D-02 5.18D-03 1.82D-02 606.1 - d= 0,ls=0.0,diis 3 -7233.2042777834 -1.47D-02 6.01D-04 3.95D-05 608.8 - d= 0,ls=0.0,diis 4 -7233.2038066562 4.71D-04 3.89D-05 7.66D-07 611.4 - d= 0,ls=0.0,diis 5 -7233.2038399000 -3.32D-05 1.00D-05 5.38D-09 614.0 - Resetting Diis - d= 0,ls=0.0,diis 6 -7233.2038364025 3.50D-06 5.52D-07 7.45D-11 616.7 - d= 0,ls=0.0,diis 7 -7233.2038371412 -7.39D-07 3.72D-08 7.44D-14 619.3 + d= 0,ls=0.0,diis 1 -7233.2298999563 -7.23D+03 1.56D-03 7.84D-04 51.2 + 1.56D-03 7.84D-04 + d= 0,ls=0.0,diis 2 -7233.2302389451 -3.39D-04 2.33D-04 3.64D-05 51.4 + 2.33D-04 3.64D-05 + d= 0,ls=0.0,diis 3 -7233.2302490052 -1.01D-05 4.98D-05 2.89D-07 51.6 + 4.98D-05 2.89D-07 + d= 0,ls=0.0,diis 4 -7233.2302491851 -1.80D-07 4.82D-06 4.64D-09 51.8 + 4.82D-06 4.64D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7233.203837141223 - One electron energy = -9923.556161421930 - Coulomb energy = 2870.978214756271 - Exchange-Corr. energy = -180.625890475564 + Total DFT energy = -7233.230249185150 + One electron energy = -9931.662136097439 + Coulomb energy = 2879.300173380246 + Exchange-Corr. energy = -180.868286467957 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 54.000000064096 + Numeric. integr. density = 54.000000034326 - Total iterative time = 18.4s + Total iterative time = 0.8s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.879561D+00 - MO Center= -2.0D-16, 7.4D-16, 8.9D-17, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-6.043483D+00 + MO Center= -1.4D-13, 1.2D-16, -4.3D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.133392 1 Xe pz 12 0.695860 1 Xe pz - 13 -0.289015 1 Xe px 9 -0.203983 1 Xe pz - 14 0.204770 1 Xe py 10 -0.177444 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-5.879561D+00 - MO Center= 2.3D-17, 2.5D-16, 9.0D-17, r^2= 1.9D-01 + 15 1.183946 1 Xe pz 12 0.725151 1 Xe pz + 9 -0.212313 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-6.043483D+00 + MO Center= 1.2D-13, -2.6D-16, 9.8D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.151636 1 Xe px 10 0.707061 1 Xe px - 15 0.281527 1 Xe pz 7 -0.207266 1 Xe px - 12 0.172847 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.662374D+00 - MO Center= -1.0D-17, 1.6D-18, 7.6D-17, r^2= 2.5D-01 + 13 1.190627 1 Xe px 10 0.729243 1 Xe px + 7 -0.213511 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.809806D+00 + MO Center= -1.6D-21, 5.6D-16, 1.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.860652 1 Xe dxz 24 -0.742201 1 Xe dxz - - Vector 20 Occ=2.000000D+00 E=-2.662374D+00 - MO Center= 1.1D-16, -3.1D-16, -4.0D-16, r^2= 2.5D-01 + 31 0.933217 1 Xe dyy 33 -0.933226 1 Xe dzz + 25 -0.371247 1 Xe dyy 27 0.371251 1 Xe dzz + + Vector 20 Occ=1.000000D+00 E=-2.809806D+00 + MO Center= 7.4D-20, -6.5D-16, -1.3D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.773091 1 Xe dyz 26 -0.707273 1 Xe dyz - 29 -0.566639 1 Xe dxy 23 0.226028 1 Xe dxy - - Vector 21 Occ=2.000000D+00 E=-2.662374D+00 - MO Center= -8.1D-17, -3.7D-16, 5.3D-18, r^2= 2.5D-01 + 32 1.866443 1 Xe dyz 26 -0.742498 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.809806D+00 + MO Center= 1.7D-13, 3.6D-16, -8.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.771190 1 Xe dxy 23 -0.706515 1 Xe dxy - 32 0.555933 1 Xe dyz 26 -0.221758 1 Xe dyz - - Vector 22 Occ=2.000000D+00 E=-2.662374D+00 - MO Center= -3.9D-16, -3.4D-16, 3.2D-17, r^2= 2.5D-01 + 29 1.854155 1 Xe dxy 23 -0.737610 1 Xe dxy + 30 -0.225332 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.809806D+00 + MO Center= 1.7D-13, -3.6D-18, -1.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.976907 1 Xe dyy 28 -0.871909 1 Xe dxx - 25 -0.389681 1 Xe dyy 22 0.347798 1 Xe dxx - - Vector 23 Occ=2.000000D+00 E=-2.662374D+00 - MO Center= -2.0D-17, 1.5D-16, 1.3D-16, r^2= 2.5D-01 + 30 1.854155 1 Xe dxz 24 -0.737610 1 Xe dxz + 29 0.225332 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.809806D+00 + MO Center= 2.3D-13, -1.3D-16, 4.4D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.071154 1 Xe dzz 28 -0.624854 1 Xe dxx - 31 -0.446300 1 Xe dyy 27 -0.427276 1 Xe dzz - 22 0.249250 1 Xe dxx 25 0.178026 1 Xe dyy - - Vector 24 Occ=2.000000D+00 E=-8.682783D-01 - MO Center= 1.8D-15, -5.3D-16, 9.3D-16, r^2= 1.3D+00 + 28 1.078373 1 Xe dxx 31 -0.539200 1 Xe dyy + 33 -0.539173 1 Xe dzz 22 -0.428992 1 Xe dxx + 25 0.214502 1 Xe dyy 27 0.214491 1 Xe dzz + + Vector 24 Occ=1.000000D+00 E=-9.712994D-01 + MO Center= 6.0D-12, -3.2D-15, -2.7D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.648764 1 Xe s 6 -0.635938 1 Xe s - 4 0.491091 1 Xe s 3 -0.266265 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.897105D-01 - MO Center= -1.2D-15, 8.9D-16, -2.1D-16, r^2= 1.9D+00 + 5 0.690525 1 Xe s 4 0.519265 1 Xe s + 6 -0.484406 1 Xe s 3 -0.274113 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.814917D-01 + MO Center= -1.3D-11, 1.7D-15, 3.4D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.847486 1 Xe py 14 0.521269 1 Xe py - 20 0.316914 1 Xe py 11 0.235674 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-3.897105D-01 - MO Center= -1.7D-15, 7.5D-16, 3.2D-15, r^2= 1.9D+00 + 16 0.943152 1 Xe px 13 0.559285 1 Xe px + 10 0.251083 1 Xe px 19 0.235949 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-4.814917D-01 + MO Center= 1.1D-13, 3.7D-15, 1.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.843883 1 Xe px 13 0.519053 1 Xe px - 19 0.315566 1 Xe px 10 0.234672 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-3.897105D-01 - MO Center= 1.7D-16, -8.7D-16, -6.6D-16, r^2= 1.9D+00 + 18 0.692709 1 Xe pz 17 0.640070 1 Xe py + 15 0.410774 1 Xe pz 14 0.379559 1 Xe py + 12 0.184411 1 Xe pz 21 0.173295 1 Xe pz + 11 0.170397 1 Xe py 20 0.160127 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-4.814917D-01 + MO Center= 1.0D-13, -4.6D-16, -8.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.849616 1 Xe pz 15 0.522579 1 Xe pz - 21 0.317710 1 Xe pz 12 0.236267 1 Xe pz - - Vector 28 Occ=0.000000D+00 E= 3.057705D-01 - MO Center= 5.7D-14, -3.6D-13, -3.3D-13, r^2= 4.3D+00 + 17 0.692709 1 Xe py 18 -0.640070 1 Xe pz + 14 0.410774 1 Xe py 15 -0.379559 1 Xe pz + 11 0.184411 1 Xe py 20 0.173295 1 Xe py + 12 -0.170397 1 Xe pz 21 -0.160127 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 2.822473D-01 + MO Center= 2.8D-10, 4.4D-14, -1.2D-13, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.266560 1 Xe s 5 1.694321 1 Xe s - 34 -1.390954 1 Xe dxx 37 -1.390954 1 Xe dyy - 39 -1.390954 1 Xe dzz 4 0.814928 1 Xe s - 28 0.740138 1 Xe dxx 31 0.740138 1 Xe dyy - 33 0.740138 1 Xe dzz 3 -0.394210 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 3.589773D-01 - MO Center= -3.8D-14, 4.2D-13, 1.1D-13, r^2= 4.8D+00 + 6 5.151044 1 Xe s 5 1.714982 1 Xe s + 34 -1.327824 1 Xe dxx 37 -1.327824 1 Xe dyy + 39 -1.327824 1 Xe dzz 4 0.756469 1 Xe s + 28 0.699727 1 Xe dxx 31 0.699727 1 Xe dyy + 33 0.699727 1 Xe dzz 3 -0.387354 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.251021D-01 + MO Center= -2.7D-10, -1.4D-14, 1.4D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.271454 1 Xe py 17 1.226489 1 Xe py - 14 0.507193 1 Xe py 21 -0.342771 1 Xe pz - 18 0.330649 1 Xe pz 11 0.217433 1 Xe py - - Vector 30 Occ=0.000000D+00 E= 3.589773D-01 - MO Center= -1.1D-13, -2.5D-14, 5.5D-14, r^2= 4.8D+00 + 19 1.339397 1 Xe px 16 -1.215834 1 Xe px + 13 -0.488677 1 Xe px 10 -0.207917 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 3.251021D-01 + MO Center= -9.2D-13, 2.1D-14, 9.0D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.148730 1 Xe px 16 1.108105 1 Xe px - 21 0.599228 1 Xe pz 18 -0.578037 1 Xe pz - 13 0.458237 1 Xe px 20 -0.258951 1 Xe py - 17 0.249793 1 Xe py 15 -0.239037 1 Xe pz - 10 0.196446 1 Xe px - - Vector 31 Occ=0.000000D+00 E= 3.589773D-01 - MO Center= 9.2D-14, -2.5D-14, 1.5D-13, r^2= 4.8D+00 + 21 1.339377 1 Xe pz 18 -1.215816 1 Xe pz + 15 -0.488670 1 Xe pz 12 -0.207914 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 3.251021D-01 + MO Center= -9.3D-13, -4.3D-14, -1.2D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.126563 1 Xe pz 18 1.086722 1 Xe pz - 19 -0.643822 1 Xe px 16 0.621053 1 Xe px - 15 0.449395 1 Xe pz 13 0.256826 1 Xe px - 20 0.249118 1 Xe py 17 -0.240308 1 Xe py - 12 0.192655 1 Xe pz - - Vector 32 Occ=0.000000D+00 E= 5.442751D-01 - MO Center= 7.2D-16, -2.0D-16, -6.5D-17, r^2= 1.9D+00 + 20 1.339377 1 Xe py 17 -1.215816 1 Xe py + 14 -0.488670 1 Xe py 11 -0.207914 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.549293D-01 + MO Center= 3.0D-17, -2.6D-14, 1.1D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.034877 1 Xe dyy 34 -0.609221 1 Xe dxx - 39 -0.425656 1 Xe dzz 31 0.356720 1 Xe dyy - 28 -0.209998 1 Xe dxx 35 -0.179998 1 Xe dxy - - Vector 33 Occ=0.000000D+00 E= 5.442751D-01 - MO Center= -1.1D-15, -2.6D-16, 1.5D-15, r^2= 1.9D+00 + 38 1.815717 1 Xe dyz 32 0.616260 1 Xe dyz + 26 -0.218091 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 4.549293D-01 + MO Center= 2.5D-17, 1.4D-14, 2.4D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.415513 1 Xe dxz 38 -0.822962 1 Xe dyz - 35 -0.753095 1 Xe dxy 30 0.487925 1 Xe dxz - 32 -0.283674 1 Xe dyz 29 -0.259591 1 Xe dxy - 24 -0.173367 1 Xe dxz - - Vector 34 Occ=0.000000D+00 E= 5.442751D-01 - MO Center= 8.1D-16, 3.9D-16, -4.4D-16, r^2= 1.9D+00 + 37 0.907940 1 Xe dyy 39 -0.907771 1 Xe dzz + 31 0.308158 1 Xe dyy 33 -0.308101 1 Xe dzz + + Vector 34 Occ=0.000000D+00 E= 4.549293D-01 + MO Center= 7.9D-13, 2.0D-17, 2.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.489115 1 Xe dxy 38 -0.920142 1 Xe dyz - 29 0.513295 1 Xe dxy 32 -0.317171 1 Xe dyz - 36 0.296452 1 Xe dxz 34 -0.208806 1 Xe dxx - 23 -0.182381 1 Xe dxy 39 0.177136 1 Xe dzz - - Vector 35 Occ=0.000000D+00 E= 5.442751D-01 - MO Center= -1.5D-15, -3.9D-16, 6.3D-16, r^2= 1.9D+00 + 35 1.777267 1 Xe dxy 29 0.603210 1 Xe dxy + 36 -0.381721 1 Xe dxz 23 -0.213473 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 4.549293D-01 + MO Center= 7.8D-13, 2.5D-15, -3.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.942411 1 Xe dzz 34 -0.820214 1 Xe dxx - 35 -0.343055 1 Xe dxy 33 0.324847 1 Xe dzz - 28 -0.282726 1 Xe dxx 38 0.182793 1 Xe dyz - - Vector 36 Occ=0.000000D+00 E= 5.442751D-01 - MO Center= -2.3D-15, -8.1D-15, -1.3D-15, r^2= 1.9D+00 + 36 1.777263 1 Xe dxz 30 0.603209 1 Xe dxz + 35 0.381693 1 Xe dxy 24 -0.213472 1 Xe dxz + + Vector 36 Occ=0.000000D+00 E= 4.549293D-01 + MO Center= 9.9D-13, -3.7D-16, 3.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.320219 1 Xe dyz 36 1.090811 1 Xe dxz - 35 0.607673 1 Xe dxy 32 0.455077 1 Xe dyz - 30 0.376001 1 Xe dxz 29 0.209464 1 Xe dxy - 26 -0.161696 1 Xe dyz - - Vector 37 Occ=0.000000D+00 E= 1.442920D+00 - MO Center= -2.1D-16, 1.1D-15, 2.1D-15, r^2= 2.6D+00 + 34 1.049511 1 Xe dxx 37 -0.524604 1 Xe dyy + 39 -0.524907 1 Xe dzz 28 0.356207 1 Xe dxx + 31 -0.178052 1 Xe dyy 33 -0.178155 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.376007D+00 + MO Center= -2.8D-12, 2.4D-16, 2.0D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.623595 1 Xe s 34 -2.737172 1 Xe dxx - 37 -2.737172 1 Xe dyy 39 -2.737172 1 Xe dzz - 28 1.709649 1 Xe dxx 31 1.709649 1 Xe dyy - 33 1.709649 1 Xe dzz 4 1.652062 1 Xe s - 5 -1.643442 1 Xe s + 6 5.719932 1 Xe s 34 -2.752962 1 Xe dxx + 37 -2.752962 1 Xe dyy 39 -2.752962 1 Xe dzz + 28 1.672859 1 Xe dxx 31 1.672859 1 Xe dyy + 33 1.672859 1 Xe dzz 4 1.574613 1 Xe s + 5 -1.566408 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-6.043483D+00 + MO Center= -1.4D-13, 1.0D-15, -1.2D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.142640 1 Xe py 11 0.699851 1 Xe py + 15 0.334614 1 Xe pz 8 -0.204906 1 Xe py + 12 0.204946 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-6.043483D+00 + MO Center= 1.2D-13, -7.3D-16, 6.2D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.190627 1 Xe px 10 0.729243 1 Xe px + 7 -0.213511 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.809806D+00 + MO Center= 6.0D-19, 1.1D-15, -1.1D-15, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.922438 1 Xe dyy 33 -0.923060 1 Xe dzz + 25 -0.366959 1 Xe dyy 27 0.367207 1 Xe dzz + 32 0.287754 1 Xe dyz + + Vector 20 Occ=1.000000D+00 E=-2.809806D+00 + MO Center= 4.2D-19, 1.2D-16, 9.1D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.845498 1 Xe dyz 26 -0.734166 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.809806D+00 + MO Center= 1.7D-13, 6.9D-16, -3.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.702023 1 Xe dxy 30 -0.769275 1 Xe dxz + 23 -0.677089 1 Xe dxy 24 0.306029 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.809806D+00 + MO Center= 1.7D-13, -3.8D-16, -6.0D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.702023 1 Xe dxz 29 0.769275 1 Xe dxy + 24 -0.677089 1 Xe dxz 23 -0.306029 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.809806D+00 + MO Center= 2.3D-13, 1.8D-16, 2.1D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.078373 1 Xe dxx 31 -0.539713 1 Xe dyy + 33 -0.538660 1 Xe dzz 22 -0.428992 1 Xe dxx + 25 0.214706 1 Xe dyy 27 0.214287 1 Xe dzz + + Vector 24 Occ=1.000000D+00 E=-9.712994D-01 + MO Center= 6.0D-12, -1.4D-15, -4.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.690525 1 Xe s 4 0.519265 1 Xe s + 6 -0.484406 1 Xe s 3 -0.274113 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.814917D-01 + MO Center= -1.3D-11, 3.7D-16, -8.6D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.943152 1 Xe px 13 0.559285 1 Xe px + 10 0.251083 1 Xe px 19 0.235949 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-4.814917D-01 + MO Center= 1.1D-13, 2.5D-15, 3.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.928726 1 Xe pz 15 0.550731 1 Xe pz + 12 0.247243 1 Xe pz 21 0.232340 1 Xe pz + 17 -0.164324 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-4.814917D-01 + MO Center= 1.1D-13, -9.4D-17, 4.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.928726 1 Xe py 14 0.550731 1 Xe py + 11 0.247243 1 Xe py 20 0.232340 1 Xe py + 18 0.164324 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 2.822473D-01 + MO Center= 2.8D-10, -6.8D-14, 5.9D-14, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.151044 1 Xe s 5 1.714982 1 Xe s + 34 -1.327824 1 Xe dxx 37 -1.327824 1 Xe dyy + 39 -1.327824 1 Xe dzz 4 0.756469 1 Xe s + 28 0.699727 1 Xe dxx 31 0.699727 1 Xe dyy + 33 0.699727 1 Xe dzz 3 -0.387354 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.251021D-01 + MO Center= -2.7D-10, 1.3D-14, -2.3D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.339397 1 Xe px 16 -1.215834 1 Xe px + 13 -0.488677 1 Xe px 10 -0.207917 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 3.251021D-01 + MO Center= -9.2D-13, 4.6D-15, -3.8D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.339332 1 Xe pz 18 -1.215775 1 Xe pz + 15 -0.488654 1 Xe pz 12 -0.207907 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 3.251021D-01 + MO Center= -9.2D-13, 5.7D-14, 2.1D-16, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.339332 1 Xe py 17 -1.215775 1 Xe py + 14 -0.488654 1 Xe py 11 -0.207907 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.549293D-01 + MO Center= -1.7D-18, -8.1D-15, -2.6D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817790 1 Xe dyz 32 0.616963 1 Xe dyz + 26 -0.218340 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 4.549293D-01 + MO Center= 2.5D-18, 3.0D-15, 3.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.908779 1 Xe dyy 39 -0.909011 1 Xe dzz + 31 0.308442 1 Xe dyy 33 -0.308521 1 Xe dzz + + Vector 34 Occ=0.000000D+00 E= 4.549293D-01 + MO Center= 7.9D-13, -4.0D-15, 7.9D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.800788 1 Xe dxy 29 0.611193 1 Xe dxy + 36 -0.248159 1 Xe dxz 23 -0.216298 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 4.549293D-01 + MO Center= 7.9D-13, -3.5D-16, -1.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.800789 1 Xe dxz 30 0.611193 1 Xe dxz + 35 0.248159 1 Xe dxy 24 -0.216298 1 Xe dxz + + Vector 36 Occ=0.000000D+00 E= 4.549293D-01 + MO Center= 9.9D-13, 5.4D-16, -6.2D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.049511 1 Xe dxx 37 -0.524957 1 Xe dyy + 39 -0.524554 1 Xe dzz 28 0.356207 1 Xe dxx + 31 -0.178172 1 Xe dyy 33 -0.178035 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.376007D+00 + MO Center= -2.8D-12, -7.9D-16, -9.8D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.719932 1 Xe s 34 -2.752962 1 Xe dxx + 37 -2.752962 1 Xe dyy 39 -2.752962 1 Xe dzz + 28 1.672859 1 Xe dxx 31 1.672859 1 Xe dyy + 33 1.672859 1 Xe dzz 4 1.574613 1 Xe s + 5 -1.566408 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 20.3s wall: 20.3s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 8 7 9 10 + overlap 1.000 1.000 0.759 0.765 0.980 1.000 0.987 0.986 1.000 0.983 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 12 14 15 17 16 18 19 20 + overlap 0.983 0.964 0.964 1.000 1.000 0.925 0.925 1.000 0.981 0.981 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 27 26 28 29 30 + overlap 0.954 0.954 1.000 1.000 1.000 0.796 0.796 1.000 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 1.000 0.999 0.999 0.997 0.997 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 2.07E-4 2.09E-4 2.11E-4 5.28E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 4 4 4 0.77 0.77 0.77 0.78 0.78 0.78 0.19 0.0 0.0 0.0 +dft:xcrho 36 41 48 0.10 0.11 0.11 0.10 0.11 0.11 2.33E-3 0.0 0.0 0.0 +dft:tabcd 36 40 46 0.15 0.15 0.16 0.15 0.16 0.16 3.54E-3 0.0 0.0 0.0 +dft:ebf 36 41 48 3.50E-2 3.72E-2 4.00E-2 3.88E-2 3.98E-2 4.11E-2 8.55E-4 0.0 0.0 0.0 +dft:excf 36 40 46 5.80E-2 6.02E-2 6.40E-2 5.44E-2 5.78E-2 6.05E-2 1.32E-3 0.0 0.0 0.0 +dft:diag 9 9 9 2.00E-3 2.00E-3 2.00E-3 2.31E-3 2.31E-3 2.31E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.29E-5 3.39E-5 3.67E-5 9.18E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 9.99E-4 1.75E-3 2.00E-3 1.32E-3 1.33E-3 1.33E-3 1.66E-4 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 3.25E-3 4.00E-3 4.47E-3 4.47E-3 4.47E-3 1.12E-3 0.0 0.0 0.0 +dft:fockb 4 4 4 0.77 0.77 0.77 0.78 0.78 0.78 0.19 0.0 0.0 0.0 +dft:dgemm 61 61 61 5.00E-3 6.25E-3 7.00E-3 3.85E-3 3.93E-3 3.95E-3 6.48E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 9.75E-3 1.20E-2 1.16E-2 1.16E-2 1.16E-2 1.16E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.95 0.95 0.96 0.97 0.97 0.97 0.97 0.0 0.0 0.0 +dft:total 1 1 1 0.97 0.98 0.99 1.0 1.0 1.0 1.0 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.64D+02 + with a timing overhead of 1.06D-04s + + + Task times cpu: 1.0s wall: 1.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 T T F F F 1.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -16200,12 +22029,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Filatov Thiel 1997 Method C Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -16217,7 +22046,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16232,7 +22061,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16241,18 +22070,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 FT97 Correlation (M Filatov, W Thiel, Int.J.Quant.Chem. 62, 603 (1997) doi:10.1002/(SICI)1097-461X(1997)62:6<603::AID-QUA4>3.0.CO;2-#) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -16261,138 +22084,147 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 52.0 + Time prior to 1st pass: 52.0 - Time after variat. SCF: 621.1 - Time prior to 1st pass: 621.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.2184291900 -7.23D+03 5.21D-03 2.54D-02 623.5 - d= 0,ls=0.0,diis 2 -7234.2188686161 -4.39D-04 5.47D-04 1.88D-04 625.8 - d= 0,ls=0.0,diis 3 -7234.2188822905 -1.37D-05 1.00D-04 3.69D-06 628.2 - d= 0,ls=0.0,diis 4 -7234.2188825818 -2.91D-07 5.58D-06 6.19D-09 630.5 + d= 0,ls=0.0,diis 1 -7234.2184291896 -7.23D+03 2.61D-03 6.36D-03 52.2 + 2.61D-03 6.36D-03 + d= 0,ls=0.0,diis 2 -7234.2188686156 -4.39D-04 2.74D-04 4.71D-05 52.4 + 2.74D-04 4.71D-05 + d= 0,ls=0.0,diis 3 -7234.2188822900 -1.37D-05 5.01D-05 9.23D-07 52.5 + 5.01D-05 9.23D-07 + d= 0,ls=0.0,diis 4 -7234.2188825813 -2.91D-07 2.79D-06 1.55D-09 52.7 + 2.79D-06 1.55D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.218882581807 - One electron energy = -9931.854067945807 - Coulomb energy = 2879.501450001447 - Exchange-Corr. energy = -181.866264637446 + Total DFT energy = -7234.218882581325 + One electron energy = -9931.854067942688 + Coulomb energy = 2879.501449999117 + Exchange-Corr. energy = -181.866264637755 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000034721 - Total iterative time = 9.3s + Total iterative time = 0.7s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-6.075337D+00 - MO Center= -1.4D-13, -1.4D-13, 2.9D-13, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-6.075337D+00 + MO Center= -1.6D-14, 7.7D-14, -1.5D-13, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.080452 1 Xe py 11 0.661415 1 Xe py - 15 -0.500505 1 Xe pz 12 -0.306392 1 Xe pz - 8 -0.193598 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-6.075337D+00 - MO Center= 6.3D-14, 1.9D-14, -1.1D-13, r^2= 1.9D-01 + 15 0.962332 1 Xe pz 13 0.620499 1 Xe px + 12 0.589106 1 Xe pz 10 0.379848 1 Xe px + 14 -0.326886 1 Xe py 11 -0.200108 1 Xe py + 9 -0.172433 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-6.075337D+00 + MO Center= 5.1D-14, -1.2D-13, 8.7D-14, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.189376 1 Xe px 10 0.728095 1 Xe px - 7 -0.213116 1 Xe px - - Vector 19 Occ=2.000000D+00 E=-2.837313D+00 - MO Center= 9.2D-14, -7.6D-14, -3.4D-13, r^2= 2.5D-01 + 13 0.877799 1 Xe px 15 -0.700480 1 Xe pz + 10 0.537358 1 Xe px 12 -0.428809 1 Xe pz + 14 -0.395921 1 Xe py 11 -0.242369 1 Xe py + 7 -0.157287 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.837313D+00 + MO Center= -7.2D-14, -7.2D-14, -6.8D-14, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.661705 1 Xe dyz 26 -0.660850 1 Xe dyz - 29 -0.464250 1 Xe dxy 33 -0.372666 1 Xe dzz - 31 0.336477 1 Xe dyy 23 0.184629 1 Xe dxy - - Vector 20 Occ=2.000000D+00 E=-2.837313D+00 - MO Center= -2.6D-14, 7.0D-14, 3.9D-13, r^2= 2.5D-01 + 32 0.992994 1 Xe dyz 30 0.946018 1 Xe dxz + 31 -0.728576 1 Xe dyy 33 0.429885 1 Xe dzz + 26 -0.394908 1 Xe dyz 24 -0.376225 1 Xe dxz + 28 0.298691 1 Xe dxx 25 0.289750 1 Xe dyy + 27 -0.170962 1 Xe dzz + + Vector 20 Occ=1.000000D+00 E=-2.837313D+00 + MO Center= -9.3D-14, 1.3D-13, -1.5D-14, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.996046 1 Xe dzz 32 0.662638 1 Xe dyz - 28 -0.563138 1 Xe dxx 31 -0.432908 1 Xe dyy - 27 -0.396121 1 Xe dzz 26 -0.263527 1 Xe dyz - 30 -0.241200 1 Xe dxz 22 0.223957 1 Xe dxx - 25 0.172165 1 Xe dyy - - Vector 21 Occ=2.000000D+00 E=-2.837313D+00 - MO Center= 6.0D-14, -1.1D-13, 2.3D-14, r^2= 2.5D-01 + 29 1.857434 1 Xe dxy 23 -0.738690 1 Xe dxy + 30 -0.171924 1 Xe dxz + + Vector 21 Occ=1.000000D+00 E=-2.837313D+00 + MO Center= -5.6D-14, 2.4D-14, -5.2D-14, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.598193 1 Xe dxy 23 -0.635592 1 Xe dxy - 32 0.529486 1 Xe dyz 28 0.438381 1 Xe dxx - 31 -0.354662 1 Xe dyy 26 -0.210573 1 Xe dyz - 22 -0.174341 1 Xe dxx - - Vector 22 Occ=2.000000D+00 E=-2.837313D+00 - MO Center= 4.8D-14, 1.8D-14, -5.9D-15, r^2= 2.5D-01 + 33 0.987085 1 Xe dzz 28 -0.693454 1 Xe dxx + 32 -0.496625 1 Xe dyz 27 -0.392557 1 Xe dzz + 30 -0.389346 1 Xe dxz 31 -0.293630 1 Xe dyy + 22 0.275783 1 Xe dxx 26 0.197505 1 Xe dyz + 24 0.154841 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.837313D+00 + MO Center= 5.9D-14, -1.6D-14, -3.8D-14, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.964589 1 Xe dxz 31 -0.760495 1 Xe dyy - 29 -0.746865 1 Xe dxy 28 0.635819 1 Xe dxx - 24 -0.383611 1 Xe dxz 25 0.302444 1 Xe dyy - 23 0.297024 1 Xe dxy 22 -0.252861 1 Xe dxx - - Vector 23 Occ=2.000000D+00 E=-2.837313D+00 - MO Center= -1.9D-13, 3.5D-14, 1.6D-13, r^2= 2.5D-01 + 32 -0.819497 1 Xe dyz 28 0.770333 1 Xe dxx + 31 -0.737479 1 Xe dyy 30 -0.731607 1 Xe dxz + 26 0.325909 1 Xe dyz 22 -0.306357 1 Xe dxx + 25 0.293291 1 Xe dyy 24 0.290956 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.837313D+00 + MO Center= 6.8D-15, -1.9D-14, -4.0D-14, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.577588 1 Xe dxz 24 -0.627397 1 Xe dxz - 28 -0.498698 1 Xe dxx 29 0.403723 1 Xe dxy - 31 0.398515 1 Xe dyy 22 0.198329 1 Xe dxx - 23 -0.160558 1 Xe dxy 25 -0.158487 1 Xe dyy - - Vector 24 Occ=2.000000D+00 E=-9.831948D-01 - MO Center= 3.7D-12, -1.6D-12, 1.7D-12, r^2= 1.2D+00 + 30 1.370907 1 Xe dxz 32 -1.259024 1 Xe dyz + 24 -0.545201 1 Xe dxz 26 0.500706 1 Xe dyz + 29 0.154259 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-9.831948D-01 + MO Center= 2.4D-12, 9.4D-13, 2.6D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.678843 1 Xe s 4 0.548884 1 Xe s 6 -0.498849 1 Xe s 3 -0.275109 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-4.919963D-01 - MO Center= 1.7D-12, 1.0D-12, -8.1D-13, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-4.919963D-01 + MO Center= -6.3D-13, -3.8D-13, 4.4D-13, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.730501 1 Xe py 18 0.509461 1 Xe pz - 14 0.433180 1 Xe py 16 0.306629 1 Xe px - 15 0.302106 1 Xe pz 11 0.194364 1 Xe py - 20 0.184045 1 Xe py 13 0.181828 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-4.919963D-01 - MO Center= -5.1D-12, -8.7D-13, 3.5D-12, r^2= 1.7D+00 + 18 0.709363 1 Xe pz 17 0.579890 1 Xe py + 15 0.420646 1 Xe pz 14 0.343869 1 Xe py + 16 -0.218485 1 Xe px 12 0.188740 1 Xe pz + 21 0.178720 1 Xe pz 11 0.154291 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-4.919963D-01 + MO Center= 2.8D-12, 6.6D-13, -4.9D-13, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.877151 1 Xe px 13 0.520143 1 Xe px - 18 -0.306548 1 Xe pz 10 0.233383 1 Xe px - 19 0.220993 1 Xe px 15 -0.181780 1 Xe pz - 17 -0.154395 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-4.919963D-01 - MO Center= 2.7D-12, 3.8D-13, -3.4D-12, r^2= 1.7D+00 + 17 0.731243 1 Xe py 18 -0.498414 1 Xe pz + 14 0.433620 1 Xe py 16 0.322601 1 Xe px + 15 -0.295555 1 Xe pz 11 0.194561 1 Xe py + 13 0.191299 1 Xe px 20 0.184232 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-4.919963D-01 + MO Center= -5.0D-13, -1.3D-13, -3.0D-13, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.730535 1 Xe pz 17 -0.574225 1 Xe py - 15 0.433201 1 Xe pz 14 -0.340510 1 Xe py - 12 0.194373 1 Xe pz 21 0.184054 1 Xe pz - 16 0.154234 1 Xe px 11 -0.152784 1 Xe py - + 16 0.857553 1 Xe px 13 0.508521 1 Xe px + 18 0.368227 1 Xe pz 10 0.228169 1 Xe px + 15 0.218355 1 Xe pz 19 0.216055 1 Xe px + Vector 28 Occ=0.000000D+00 E= 2.777356D-01 - MO Center= 2.1D-11, -1.1D-11, 1.7D-11, r^2= 4.2D+00 + MO Center= 1.2D-11, -5.0D-12, 1.4D-11, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.026726 1 Xe s 5 1.755720 1 Xe s @@ -16400,108 +22232,440 @@ set dft:direct F 39 -1.267668 1 Xe dzz 4 0.704249 1 Xe s 28 0.654057 1 Xe dxx 31 0.654057 1 Xe dyy 33 0.654057 1 Xe dzz 3 -0.388695 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 3.226878D-01 - MO Center= -3.0D-12, -5.7D-12, -2.8D-12, r^2= 5.0D+00 + MO Center= 1.2D-12, -6.1D-12, -1.0D-11, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.018441 1 Xe py 17 -0.925381 1 Xe py - 21 0.846529 1 Xe pz 18 -0.769178 1 Xe pz - 14 -0.372031 1 Xe py 15 -0.309232 1 Xe pz - 19 0.198766 1 Xe px 16 -0.180604 1 Xe px - 11 -0.158221 1 Xe py - + 21 1.171268 1 Xe pz 18 -1.064244 1 Xe pz + 20 0.647031 1 Xe py 17 -0.587909 1 Xe py + 15 -0.427858 1 Xe pz 14 -0.236357 1 Xe py + 12 -0.181964 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 3.226878D-01 - MO Center= -1.9D-11, 4.7D-12, -2.3D-12, r^2= 5.0D+00 + MO Center= -1.2D-11, 1.1D-11, -7.3D-12, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.323852 1 Xe px 16 -1.202886 1 Xe px - 13 -0.483596 1 Xe px 10 -0.205669 1 Xe px - 20 -0.175635 1 Xe py 17 0.159587 1 Xe py - + 19 0.900735 1 Xe px 20 -0.884142 1 Xe py + 16 -0.818431 1 Xe px 17 0.803354 1 Xe py + 21 0.447559 1 Xe pz 18 -0.406664 1 Xe pz + 13 -0.329034 1 Xe px 14 0.322972 1 Xe py + 15 -0.163491 1 Xe pz + Vector 31 Occ=0.000000D+00 E= 3.226878D-01 - MO Center= -1.7D-12, 1.4D-11, -1.3D-11, r^2= 5.0D+00 + MO Center= -2.1D-12, -2.1D-12, 8.6D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.032870 1 Xe pz 18 -0.938492 1 Xe pz - 20 -0.851629 1 Xe py 17 0.773811 1 Xe py - 15 -0.377302 1 Xe pz 14 0.311095 1 Xe py - 12 -0.160463 1 Xe pz - + 19 0.989542 1 Xe px 16 -0.899123 1 Xe px + 20 0.770054 1 Xe py 17 -0.699691 1 Xe py + 21 -0.470280 1 Xe pz 18 0.427308 1 Xe pz + 13 -0.361474 1 Xe px 14 -0.281297 1 Xe py + 15 0.171791 1 Xe pz 10 -0.153732 1 Xe px + Vector 32 Occ=0.000000D+00 E= 4.426495D-01 - MO Center= -9.7D-14, -3.2D-13, -3.1D-13, r^2= 1.9D+00 + MO Center= -8.5D-14, 1.1D-13, 2.2D-13, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.830884 1 Xe dxy 36 0.728777 1 Xe dxz - 37 0.731414 1 Xe dyy 39 -0.645917 1 Xe dzz - 38 0.405008 1 Xe dyz 29 0.281242 1 Xe dxy - 30 0.246680 1 Xe dxz 31 0.247573 1 Xe dyy - 33 -0.218633 1 Xe dzz - + 38 1.707093 1 Xe dyz 32 0.577825 1 Xe dyz + 35 -0.420675 1 Xe dxy 36 -0.400511 1 Xe dxz + 26 -0.204364 1 Xe dyz + Vector 33 Occ=0.000000D+00 E= 4.426495D-01 - MO Center= 1.5D-13, -6.1D-13, -1.4D-13, r^2= 1.9D+00 + MO Center= -1.7D-13, 9.5D-14, 1.8D-13, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.044458 1 Xe dxy 37 -0.713313 1 Xe dyy - 36 0.644651 1 Xe dxz 34 0.608359 1 Xe dxx - 29 0.353533 1 Xe dxy 31 -0.241446 1 Xe dyy - 30 0.218205 1 Xe dxz 28 0.205920 1 Xe dxx - + 36 1.196829 1 Xe dxz 35 0.705903 1 Xe dxy + 38 0.589869 1 Xe dyz 37 0.532752 1 Xe dyy + 34 -0.475162 1 Xe dxx 30 0.405109 1 Xe dxz + 29 0.238937 1 Xe dxy 32 0.199662 1 Xe dyz + 31 0.180329 1 Xe dyy 28 -0.160835 1 Xe dxx + Vector 34 Occ=0.000000D+00 E= 4.426495D-01 - MO Center= 7.1D-14, 9.7D-14, 4.2D-13, r^2= 1.9D+00 + MO Center= -9.7D-13, 4.5D-13, -1.9D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.309478 1 Xe dyz 36 -0.820768 1 Xe dxz - 35 0.742616 1 Xe dxy 32 0.443239 1 Xe dyz - 39 0.339928 1 Xe dzz 30 -0.277818 1 Xe dxz - 29 0.251364 1 Xe dxy 34 -0.236971 1 Xe dxx - 26 -0.156764 1 Xe dyz - + 35 0.942347 1 Xe dxy 36 -0.874119 1 Xe dxz + 39 0.694763 1 Xe dzz 34 -0.568450 1 Xe dxx + 29 0.318970 1 Xe dxy 30 -0.295876 1 Xe dxz + 33 0.235167 1 Xe dzz 28 -0.192412 1 Xe dxx + Vector 35 Occ=0.000000D+00 E= 4.426495D-01 - MO Center= 4.5D-14, 1.7D-14, 3.8D-13, r^2= 1.9D+00 + MO Center= -1.3D-12, 1.4D-13, -1.2D-13, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.273665 1 Xe dxz 39 0.617556 1 Xe dzz - 34 -0.532772 1 Xe dxx 38 0.467261 1 Xe dyz - 30 0.431117 1 Xe dxz 35 -0.345123 1 Xe dxy - 33 0.209033 1 Xe dzz 28 -0.180335 1 Xe dxx - 32 0.158161 1 Xe dyz 24 -0.152477 1 Xe dxz - + 35 1.285415 1 Xe dxy 34 0.731141 1 Xe dxx + 29 0.435094 1 Xe dxy 37 -0.418398 1 Xe dyy + 39 -0.312742 1 Xe dzz 28 0.247480 1 Xe dxx + 38 0.176945 1 Xe dyz 23 -0.153883 1 Xe dxy + Vector 36 Occ=0.000000D+00 E= 4.426495D-01 - MO Center= 1.6D-13, 4.2D-13, -4.4D-13, r^2= 1.9D+00 + MO Center= -7.7D-14, 3.1D-13, -1.6D-13, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.090520 1 Xe dyz 35 -0.923382 1 Xe dxy - 34 0.619745 1 Xe dxx 39 -0.419933 1 Xe dzz - 32 0.369125 1 Xe dyz 29 -0.312551 1 Xe dxy - 36 0.248817 1 Xe dxz 28 0.209774 1 Xe dxx - 37 -0.199812 1 Xe dyy - + 36 0.970347 1 Xe dxz 37 -0.783656 1 Xe dyy + 39 0.719472 1 Xe dzz 30 0.328448 1 Xe dxz + 35 -0.298172 1 Xe dxy 31 -0.265256 1 Xe dyy + 33 0.243531 1 Xe dzz + Vector 37 Occ=0.000000D+00 E= 1.351457D+00 - MO Center= -1.6D-13, -5.8D-14, 6.5D-14, r^2= 2.8D+00 + MO Center= -5.3D-13, -2.5D-16, -1.5D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.835386 1 Xe s 34 -2.787610 1 Xe dxx 37 -2.787610 1 Xe dyy 39 -2.787610 1 Xe dzz 28 1.714288 1 Xe dxx 31 1.714288 1 Xe dyy - 33 1.714288 1 Xe dzz 4 1.641655 1 Xe s + 33 1.714288 1 Xe dzz 4 1.641654 1 Xe s 5 -1.548770 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-6.075337D+00 + MO Center= 1.6D-13, -8.5D-14, -6.1D-14, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.987186 1 Xe pz 12 0.604321 1 Xe pz + 13 -0.570202 1 Xe px 10 -0.349058 1 Xe px + 14 0.343931 1 Xe py 11 0.210543 1 Xe py + 9 -0.176887 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-6.075337D+00 + MO Center= 1.8D-13, -1.3D-13, 2.9D-13, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.007067 1 Xe py 13 0.635228 1 Xe px + 11 0.616491 1 Xe py 10 0.388865 1 Xe px + 8 -0.180449 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.837313D+00 + MO Center= -1.1D-13, 6.5D-14, -8.4D-14, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.961046 1 Xe dzz 29 0.740554 1 Xe dxy + 28 -0.647995 1 Xe dxx 27 -0.382202 1 Xe dzz + 31 -0.313051 1 Xe dyy 23 -0.294514 1 Xe dxy + 22 0.257704 1 Xe dxx 32 0.231446 1 Xe dyz + + Vector 20 Occ=1.000000D+00 E=-2.837313D+00 + MO Center= -2.0D-13, 7.2D-14, -2.2D-13, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.396569 1 Xe dxz 32 -1.022584 1 Xe dyz + 24 -0.555407 1 Xe dxz 26 0.406676 1 Xe dyz + 31 -0.391424 1 Xe dyy 28 0.241187 1 Xe dxx + 29 0.163518 1 Xe dxy 25 0.155667 1 Xe dyy + 33 0.150237 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.837313D+00 + MO Center= -2.5D-13, 1.8D-13, -1.8D-13, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.016718 1 Xe dyz 28 0.743963 1 Xe dxx + 29 0.703459 1 Xe dxy 31 -0.644690 1 Xe dyy + 26 -0.404342 1 Xe dyz 22 -0.295870 1 Xe dxx + 23 -0.279761 1 Xe dxy 25 0.256389 1 Xe dyy + + Vector 22 Occ=1.000000D+00 E=-2.837313D+00 + MO Center= 1.5D-13, 1.9D-13, -1.1D-13, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.473252 1 Xe dxy 32 -0.781722 1 Xe dyz + 23 -0.585903 1 Xe dxy 30 -0.527935 1 Xe dxz + 33 -0.355716 1 Xe dzz 26 0.310886 1 Xe dyz + 31 0.290612 1 Xe dyy 24 0.209956 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.837313D+00 + MO Center= -2.2D-14, -7.7D-14, -4.3D-14, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.118770 1 Xe dxz 32 0.864107 1 Xe dyz + 31 0.642092 1 Xe dyy 29 0.500247 1 Xe dxy + 24 -0.444928 1 Xe dxz 28 -0.357475 1 Xe dxx + 26 -0.343650 1 Xe dyz 33 -0.284617 1 Xe dzz + 25 -0.255356 1 Xe dyy 23 -0.198945 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-9.831948D-01 + MO Center= 4.3D-13, -3.1D-12, -5.7D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.678843 1 Xe s 4 0.548884 1 Xe s + 6 -0.498849 1 Xe s 3 -0.275109 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.919963D-01 + MO Center= 8.4D-13, 1.3D-13, -2.0D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.740612 1 Xe px 17 0.526965 1 Xe py + 13 0.439176 1 Xe px 14 0.312485 1 Xe py + 18 -0.246992 1 Xe pz 10 0.197054 1 Xe px + 19 0.186593 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-4.919963D-01 + MO Center= -7.5D-13, 4.6D-13, -2.3D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.630440 1 Xe py 16 0.579445 1 Xe px + 18 0.392418 1 Xe pz 14 -0.373845 1 Xe py + 13 0.343606 1 Xe px 15 0.232700 1 Xe pz + 11 -0.167741 1 Xe py 20 -0.158835 1 Xe py + 10 0.154173 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-4.919963D-01 + MO Center= -8.4D-13, -1.7D-12, 2.7D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.819882 1 Xe pz 15 0.486182 1 Xe pz + 17 0.460496 1 Xe py 14 0.273070 1 Xe py + 12 0.218146 1 Xe pz 21 0.206564 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 2.777356D-01 + MO Center= 1.9D-11, -1.4D-11, 5.4D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.026726 1 Xe s 5 1.755720 1 Xe s + 34 -1.267668 1 Xe dxx 37 -1.267668 1 Xe dyy + 39 -1.267668 1 Xe dzz 4 0.704249 1 Xe s + 28 0.654057 1 Xe dxx 31 0.654057 1 Xe dyy + 33 0.654057 1 Xe dzz 3 -0.388695 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.226878D-01 + MO Center= -4.6D-12, -3.8D-12, 4.0D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.977929 1 Xe px 16 -0.888572 1 Xe px + 20 0.746130 1 Xe py 17 -0.677953 1 Xe py + 21 -0.529418 1 Xe pz 18 0.481043 1 Xe pz + 13 -0.357232 1 Xe px 14 -0.272557 1 Xe py + 15 0.193394 1 Xe pz 10 -0.151927 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 3.226878D-01 + MO Center= -1.4D-11, 1.1D-11, -1.2D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.901432 1 Xe px 16 -0.819064 1 Xe px + 21 0.744121 1 Xe pz 18 -0.676128 1 Xe pz + 20 -0.653486 1 Xe py 17 0.593774 1 Xe py + 13 -0.329288 1 Xe px 15 -0.271824 1 Xe pz + 14 0.238715 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 3.226878D-01 + MO Center= 1.4D-13, 8.7D-12, 8.5D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.979459 1 Xe pz 20 0.899770 1 Xe py + 18 -0.889961 1 Xe pz 17 -0.817554 1 Xe py + 15 -0.357791 1 Xe pz 14 -0.328681 1 Xe py + 19 -0.156251 1 Xe px 12 -0.152165 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 4.426495D-01 + MO Center= 3.1D-13, 2.8D-13, -1.4D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.132202 1 Xe dxy 36 -0.696453 1 Xe dxz + 34 -0.612811 1 Xe dxx 38 -0.520224 1 Xe dyz + 37 0.493695 1 Xe dyy 29 0.383234 1 Xe dxy + 30 -0.235739 1 Xe dxz 28 -0.207427 1 Xe dxx + 32 -0.176088 1 Xe dyz 31 0.167108 1 Xe dyy + + Vector 33 Occ=0.000000D+00 E= 4.426495D-01 + MO Center= -3.4D-14, -8.2D-15, -8.4D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.289298 1 Xe dxz 38 0.791926 1 Xe dyz + 35 0.672879 1 Xe dxy 30 0.436408 1 Xe dxz + 37 0.427664 1 Xe dyy 39 -0.272122 1 Xe dzz + 32 0.268055 1 Xe dyz 29 0.227759 1 Xe dxy + 34 -0.155542 1 Xe dxx 24 -0.154348 1 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 4.426495D-01 + MO Center= -4.7D-13, 6.3D-13, -2.3D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.196100 1 Xe dxy 34 0.660975 1 Xe dxx + 37 -0.574998 1 Xe dyy 38 0.423871 1 Xe dyz + 29 0.404862 1 Xe dxy 36 -0.379947 1 Xe dxz + 28 0.223730 1 Xe dxx 31 -0.194628 1 Xe dyy + + Vector 35 Occ=0.000000D+00 E= 4.426495D-01 + MO Center= -6.8D-13, 7.7D-13, -5.4D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.934488 1 Xe dxz 38 -0.805958 1 Xe dyz + 39 0.711708 1 Xe dzz 37 -0.543867 1 Xe dyy + 35 0.347373 1 Xe dxy 30 0.316310 1 Xe dxz + 32 -0.272805 1 Xe dyz 33 0.240902 1 Xe dzz + 31 -0.184091 1 Xe dyy 34 -0.167841 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 4.426495D-01 + MO Center= 1.8D-13, -5.1D-14, -8.0D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.255973 1 Xe dyz 39 0.706637 1 Xe dzz + 34 -0.486524 1 Xe dxx 32 0.425128 1 Xe dyz + 36 -0.373522 1 Xe dxz 33 0.239186 1 Xe dzz + 37 -0.220113 1 Xe dyy 28 -0.164681 1 Xe dxx + 26 -0.150359 1 Xe dyz + + Vector 37 Occ=0.000000D+00 E= 1.351457D+00 + MO Center= 2.0D-13, 3.7D-13, -5.4D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.835386 1 Xe s 34 -2.787610 1 Xe dxx + 37 -2.787610 1 Xe dyy 39 -2.787610 1 Xe dzz + 28 1.714288 1 Xe dxx 31 1.714288 1 Xe dyy + 33 1.714288 1 Xe dzz 4 1.641654 1 Xe s + 5 -1.548770 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 11.2s wall: 11.2s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 9 8 7 11 + overlap 1.000 1.000 0.892 0.831 0.836 1.000 0.749 0.772 0.961 0.926 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 10 12 13 15 18 16 17 21 22 + overlap 0.939 0.780 0.706 0.903 1.000 0.993 0.938 0.937 0.680 0.783 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 23 20 24 27 25 26 28 31 30 + overlap 0.808 0.873 0.919 1.000 0.970 0.842 0.813 1.000 0.960 0.961 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 36 33 32 34 35 37 38 39 + overlap 0.999 0.689 0.944 0.716 0.933 0.793 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 2.06E-4 2.07E-4 2.08E-4 5.19E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 4 4 4 0.70 0.71 0.71 0.71 0.71 0.71 0.18 0.0 0.0 0.0 +dft:xcrho 24 42 56 0.10 0.11 0.11 0.11 0.11 0.11 1.98E-3 0.0 0.0 0.0 +dft:tabcd 24 41 54 0.12 0.12 0.13 0.12 0.12 0.13 2.37E-3 0.0 0.0 0.0 +dft:ebf 24 42 56 3.80E-2 4.07E-2 4.30E-2 3.86E-2 3.95E-2 4.10E-2 7.32E-4 0.0 0.0 0.0 +dft:excf 24 41 54 3.20E-2 3.45E-2 3.70E-2 3.20E-2 3.37E-2 3.58E-2 6.64E-4 0.0 0.0 0.0 +dft:diag 9 9 9 9.99E-4 1.00E-3 1.00E-3 2.33E-3 2.33E-3 2.33E-3 2.59E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.17E-5 3.31E-5 3.50E-5 8.76E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 2.00E-3 2.75E-3 3.00E-3 1.30E-3 1.30E-3 1.30E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.75E-3 4.00E-3 4.10E-3 4.10E-3 4.11E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 4 4 4 0.70 0.71 0.71 0.71 0.71 0.71 0.18 0.0 0.0 0.0 +dft:dgemm 61 61 61 5.00E-3 5.25E-3 6.00E-3 3.84E-3 3.92E-3 3.94E-3 6.46E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.50E-3 1.20E-2 1.29E-2 1.29E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.88 0.90 0.90 0.91 0.91 0.91 0.91 0.0 0.0 0.0 +dft:total 1 1 1 0.91 0.92 0.93 0.94 0.94 0.94 0.94 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.68D+02 + with a timing overhead of 8.04D-05s + + + Task times cpu: 0.9s wall: 0.9s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -16519,12 +22683,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -16536,7 +22701,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16551,7 +22716,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16560,18 +22725,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PBE Correlation (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -16580,224 +22739,540 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 52.9 + Time prior to 1st pass: 52.9 - Time after variat. SCF: 632.3 - Time prior to 1st pass: 632.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.1796158956 -7.23D+03 5.79D-03 8.27D-03 634.9 - d= 0,ls=0.0,diis 2 -7234.1808056746 -1.19D-03 8.92D-04 4.89D-04 637.4 - d= 0,ls=0.0,diis 3 -7234.1808389456 -3.33D-05 2.09D-04 5.65D-06 640.0 - d= 0,ls=0.0,diis 4 -7234.1808399415 -9.96D-07 1.61D-05 6.37D-08 642.5 - d= 0,ls=0.0,diis 5 -7234.1808399517 -1.02D-08 1.76D-06 3.86D-10 645.0 + d= 0,ls=0.0,diis 1 -7234.1796158952 -7.23D+03 2.89D-03 2.07D-03 53.1 + 2.89D-03 2.07D-03 + d= 0,ls=0.0,diis 2 -7234.1808056740 -1.19D-03 4.46D-04 1.22D-04 53.3 + 4.46D-04 1.22D-04 + d= 0,ls=0.0,diis 3 -7234.1808389452 -3.33D-05 1.05D-04 1.41D-06 53.5 + 1.05D-04 1.41D-06 + d= 0,ls=0.0,diis 4 -7234.1808399410 -9.96D-07 8.05D-06 1.59D-08 53.7 + 8.05D-06 1.59D-08 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.180839951678 - One electron energy = -9932.361438684053 - Coulomb energy = 2880.020638204930 - Exchange-Corr. energy = -181.840039472556 + Total DFT energy = -7234.180839941014 + One electron energy = -9932.361289218223 + Coulomb energy = 2880.020480625449 + Exchange-Corr. energy = -181.840031348240 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 54.000000031640 + Numeric. integr. density = 54.000000031650 - Total iterative time = 12.7s + Total iterative time = 0.7s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-6.062266D+00 - MO Center= 2.9D-16, -2.7D-16, -8.8D-17, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-6.062262D+00 + MO Center= -3.9D-12, 3.8D-12, 4.9D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.056802 1 Xe px 10 0.647148 1 Xe px - 15 0.547461 1 Xe pz 12 0.335245 1 Xe pz - 7 -0.189466 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-6.062266D+00 - MO Center= 2.3D-16, 5.7D-17, -9.0D-17, r^2= 1.9D-01 + 15 1.190914 1 Xe pz 12 0.729273 1 Xe pz + 9 -0.213510 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-6.062262D+00 + MO Center= 2.6D-12, -2.5D-12, -1.1D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.186977 1 Xe py 11 0.726863 1 Xe py - 8 -0.212804 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.826375D+00 - MO Center= -3.0D-17, -1.5D-16, 7.4D-18, r^2= 2.5D-01 + 13 0.857526 1 Xe px 14 -0.826393 1 Xe py + 10 0.525118 1 Xe px 11 -0.506053 1 Xe py + 7 -0.153740 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.826371D+00 + MO Center= -2.6D-14, -4.1D-14, -8.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.848891 1 Xe dyz 26 -0.735440 1 Xe dyz - 30 0.240007 1 Xe dxz - - Vector 20 Occ=2.000000D+00 E=-2.826375D+00 - MO Center= -1.1D-16, 2.0D-17, -3.1D-17, r^2= 2.5D-01 + 29 0.983445 1 Xe dxy 33 -0.916692 1 Xe dzz + 31 0.476550 1 Xe dyy 28 0.440143 1 Xe dxx + 23 -0.391188 1 Xe dxy 27 0.364636 1 Xe dzz + 25 -0.189559 1 Xe dyy 22 -0.175077 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.826371D+00 + MO Center= -3.1D-14, -3.2D-14, -1.3D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.980098 1 Xe dzz 28 -0.877769 1 Xe dxx - 27 -0.389857 1 Xe dzz 22 0.349153 1 Xe dxx - - Vector 21 Occ=2.000000D+00 E=-2.826375D+00 - MO Center= -1.4D-16, -3.8D-16, -5.7D-17, r^2= 2.5D-01 + 32 1.345012 1 Xe dyz 30 1.296305 1 Xe dxz + 26 -0.535010 1 Xe dyz 24 -0.515636 1 Xe dxz + + Vector 21 Occ=1.000000D+00 E=-2.826371D+00 + MO Center= 5.7D-12, -5.5D-12, 1.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.068659 1 Xe dyy 28 -0.621405 1 Xe dxx - 33 -0.447254 1 Xe dzz 25 -0.425084 1 Xe dyy - 22 0.247178 1 Xe dxx 27 0.177906 1 Xe dzz - - Vector 22 Occ=2.000000D+00 E=-2.826375D+00 - MO Center= 3.8D-16, -9.1D-17, -3.1D-18, r^2= 2.5D-01 + 28 0.933375 1 Xe dxx 31 -0.933359 1 Xe dyy + 22 -0.371272 1 Xe dxx 25 0.371266 1 Xe dyy + + Vector 22 Occ=1.000000D+00 E=-2.826371D+00 + MO Center= 5.7D-12, -5.5D-12, 9.9D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.846159 1 Xe dxz 24 -0.734353 1 Xe dxz - 32 -0.232262 1 Xe dyz - - Vector 23 Occ=2.000000D+00 E=-2.826375D+00 - MO Center= -2.9D-16, 2.1D-16, -3.8D-17, r^2= 2.5D-01 + 30 1.345013 1 Xe dxz 32 -1.296306 1 Xe dyz + 24 -0.535010 1 Xe dxz 26 0.515636 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.826371D+00 + MO Center= 7.5D-12, -7.2D-12, -1.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.863649 1 Xe dxy 23 -0.741310 1 Xe dxy - - Vector 24 Occ=2.000000D+00 E=-9.859572D-01 - MO Center= -9.8D-16, -2.8D-16, 3.8D-16, r^2= 1.2D+00 + 29 1.586674 1 Xe dxy 23 -0.631137 1 Xe dxy + 33 0.568182 1 Xe dzz 28 -0.313434 1 Xe dxx + 31 -0.254748 1 Xe dyy 27 -0.226008 1 Xe dzz + + Vector 24 Occ=1.000000D+00 E=-9.859574D-01 + MO Center= 2.8D-10, -2.7D-10, 1.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.693270 1 Xe s 4 0.518237 1 Xe s - 6 -0.462065 1 Xe s 3 -0.274486 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-4.960770D-01 - MO Center= -8.2D-15, -3.2D-15, 3.8D-15, r^2= 1.7D+00 + 5 0.693281 1 Xe s 4 0.518240 1 Xe s + 6 -0.462047 1 Xe s 3 -0.274488 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.960743D-01 + MO Center= -5.3D-10, 5.1D-10, 1.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.841730 1 Xe px 13 0.497365 1 Xe px - 18 -0.440342 1 Xe pz 15 -0.260191 1 Xe pz - 10 0.223133 1 Xe px 19 0.200375 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-4.960770D-01 - MO Center= 6.4D-16, -4.1D-15, 1.8D-16, r^2= 1.7D+00 + 16 0.685235 1 Xe px 17 -0.660383 1 Xe py + 13 0.404895 1 Xe px 14 -0.390210 1 Xe py + 10 0.181648 1 Xe px 11 -0.175060 1 Xe py + 19 0.163122 1 Xe px 20 -0.157206 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-4.960743D-01 + MO Center= 3.8D-12, -3.7D-12, -1.6D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.823207 1 Xe pz 15 0.486421 1 Xe pz - 16 0.414630 1 Xe px 13 0.244998 1 Xe px - 17 -0.236783 1 Xe py 12 0.218223 1 Xe pz - 21 0.195966 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-4.960770D-01 - MO Center= -1.5D-14, 3.8D-16, -4.6D-15, r^2= 1.7D+00 + 18 0.951658 1 Xe pz 15 0.562320 1 Xe pz + 12 0.252274 1 Xe pz 21 0.226545 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-4.960743D-01 + MO Center= 3.2D-12, 6.6D-12, 3.5D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.919970 1 Xe py 14 0.543596 1 Xe py - 11 0.243874 1 Xe py 20 0.219000 1 Xe py - 18 0.184616 1 Xe pz 16 0.158832 1 Xe px - - Vector 28 Occ=0.000000D+00 E= 2.795489D-01 - MO Center= -1.7D-14, 2.0D-15, 3.6D-14, r^2= 4.3D+00 + 17 0.685235 1 Xe py 16 0.660383 1 Xe px + 14 0.404895 1 Xe py 13 0.390210 1 Xe px + 11 0.181648 1 Xe py 10 0.175060 1 Xe px + 20 0.163122 1 Xe py 19 0.157206 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 2.795483D-01 + MO Center= 8.3D-09, -8.2D-09, 2.1D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.132992 1 Xe s 5 1.720356 1 Xe s + 6 5.132994 1 Xe s 5 1.720352 1 Xe s 34 -1.318408 1 Xe dxx 37 -1.318408 1 Xe dyy - 39 -1.318408 1 Xe dzz 4 0.745194 1 Xe s - 28 0.691817 1 Xe dxx 31 0.691817 1 Xe dyy - 33 0.691817 1 Xe dzz 3 -0.386840 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 3.216220D-01 - MO Center= -3.1D-15, -5.2D-15, -3.8D-14, r^2= 5.0D+00 + 39 -1.318408 1 Xe dzz 4 0.745193 1 Xe s + 28 0.691818 1 Xe dxx 31 0.691818 1 Xe dyy + 33 0.691818 1 Xe dzz 3 -0.386839 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.216224D-01 + MO Center= -8.1D-09, 7.8D-09, 4.1D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.337506 1 Xe pz 18 -1.206016 1 Xe pz - 15 -0.483217 1 Xe pz 12 -0.205431 1 Xe pz - - Vector 30 Occ=0.000000D+00 E= 3.216220D-01 - MO Center= 1.6D-14, -1.3D-14, 1.0D-14, r^2= 5.0D+00 + 19 0.965616 1 Xe px 20 -0.930547 1 Xe py + 16 -0.870687 1 Xe px 17 0.839065 1 Xe py + 13 -0.348861 1 Xe px 14 0.336191 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 3.216224D-01 + MO Center= -4.8D-11, 4.7D-11, -5.8D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.323730 1 Xe py 17 -1.193594 1 Xe py - 14 -0.478240 1 Xe py 19 -0.212465 1 Xe px - 11 -0.203315 1 Xe py 16 0.191577 1 Xe px - - Vector 31 Occ=0.000000D+00 E= 3.216220D-01 - MO Center= 2.6D-14, 2.5D-15, -2.3D-15, r^2= 5.0D+00 + 21 1.341019 1 Xe pz 18 -1.209184 1 Xe pz + 15 -0.484487 1 Xe pz 12 -0.205971 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 3.216224D-01 + MO Center= 1.8D-11, 1.1D-10, 2.7D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.321277 1 Xe px 16 -1.191382 1 Xe px - 13 -0.477354 1 Xe px 20 0.209950 1 Xe py - 10 -0.202938 1 Xe px 17 -0.189309 1 Xe py - - Vector 32 Occ=0.000000D+00 E= 4.391858D-01 - MO Center= -4.5D-15, 2.6D-15, -5.4D-15, r^2= 1.9D+00 + 20 0.965616 1 Xe py 19 0.930547 1 Xe px + 17 -0.870687 1 Xe py 16 -0.839065 1 Xe px + 14 -0.348861 1 Xe py 13 -0.336191 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 4.391880D-01 + MO Center= -3.0D-13, -3.1D-13, -2.9D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.624312 1 Xe dxz 38 -0.769103 1 Xe dyz - 30 0.550717 1 Xe dxz 32 -0.260762 1 Xe dyz - 24 -0.194854 1 Xe dxz 35 -0.179727 1 Xe dxy - - Vector 33 Occ=0.000000D+00 E= 4.391858D-01 - MO Center= 2.1D-15, 1.5D-14, 7.3D-16, r^2= 1.9D+00 + 38 1.308670 1 Xe dyz 36 1.261233 1 Xe dxz + 32 0.443700 1 Xe dyz 30 0.427617 1 Xe dxz + 26 -0.156990 1 Xe dyz 24 -0.151299 1 Xe dxz + + Vector 33 Occ=0.000000D+00 E= 4.391880D-01 + MO Center= -4.5D-13, -4.3D-13, -2.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.216321 1 Xe dxy 38 1.158450 1 Xe dyz - 36 0.656004 1 Xe dxz 29 0.412389 1 Xe dxy - 32 0.392768 1 Xe dyz 30 0.222416 1 Xe dxz - - Vector 34 Occ=0.000000D+00 E= 4.391858D-01 - MO Center= 7.6D-16, 2.9D-15, -2.3D-15, r^2= 1.9D+00 + 35 0.958849 1 Xe dxy 39 -0.891197 1 Xe dzz + 37 0.463202 1 Xe dyy 34 0.427995 1 Xe dxx + 29 0.325095 1 Xe dxy 33 -0.302157 1 Xe dzz + 31 0.157047 1 Xe dyy + + Vector 34 Occ=0.000000D+00 E= 4.391880D-01 + MO Center= 4.6D-11, -4.4D-11, -1.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.312541 1 Xe dxy 38 -1.167224 1 Xe dyz - 29 0.445012 1 Xe dxy 36 -0.430650 1 Xe dxz - 32 -0.395743 1 Xe dyz 23 -0.157454 1 Xe dxy - - Vector 35 Occ=0.000000D+00 E= 4.391858D-01 - MO Center= 1.8D-16, -1.1D-15, 6.4D-17, r^2= 1.9D+00 + 34 0.908184 1 Xe dxx 37 -0.908385 1 Xe dyy + 28 0.307917 1 Xe dxx 31 -0.307985 1 Xe dyy + + Vector 35 Occ=0.000000D+00 E= 4.391880D-01 + MO Center= 4.3D-11, -4.1D-11, -6.6D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.017211 1 Xe dzz 34 -0.647598 1 Xe dxx - 37 -0.369612 1 Xe dyy 33 0.344881 1 Xe dzz - 35 0.264335 1 Xe dxy 36 0.223795 1 Xe dxz - 28 -0.219566 1 Xe dxx - - Vector 36 Occ=0.000000D+00 E= 4.391858D-01 - MO Center= 2.4D-15, 1.1D-15, 3.5D-16, r^2= 1.9D+00 + 36 1.308892 1 Xe dxz 38 -1.261447 1 Xe dyz + 30 0.443775 1 Xe dxz 32 -0.427689 1 Xe dyz + 24 -0.157016 1 Xe dxz 26 0.151325 1 Xe dyz + + Vector 36 Occ=0.000000D+00 E= 4.391880D-01 + MO Center= 3.8D-11, -3.8D-11, 1.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.977664 1 Xe dyy 34 -0.817191 1 Xe dxx - 31 0.331473 1 Xe dyy 28 -0.277065 1 Xe dxx - 39 -0.160473 1 Xe dzz - - Vector 37 Occ=0.000000D+00 E= 1.366454D+00 - MO Center= 1.3D-16, -6.8D-17, -1.1D-16, r^2= 2.7D+00 + 35 1.542796 1 Xe dxy 39 0.554059 1 Xe dzz + 29 0.523080 1 Xe dxy 34 -0.305683 1 Xe dxx + 37 -0.248376 1 Xe dyy 33 0.187852 1 Xe dzz + 23 -0.185076 1 Xe dxy + + Vector 37 Occ=0.000000D+00 E= 1.366455D+00 + MO Center= -5.0D-11, 4.9D-11, -4.1D-17, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.735317 1 Xe s 34 -2.755967 1 Xe dxx 37 -2.755967 1 Xe dyy 39 -2.755967 1 Xe dzz 28 1.671249 1 Xe dxx 31 1.671249 1 Xe dyy - 33 1.671249 1 Xe dzz 4 1.568998 1 Xe s - 5 -1.559702 1 Xe s + 33 1.671249 1 Xe dzz 4 1.569000 1 Xe s + 5 -1.559701 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-6.062262D+00 + MO Center= -3.9D-12, 3.8D-12, 7.4D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.190914 1 Xe pz 12 0.729273 1 Xe pz + 9 -0.213510 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-6.062262D+00 + MO Center= 2.6D-12, -2.5D-12, -2.3D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.857541 1 Xe px 14 -0.826378 1 Xe py + 10 0.525127 1 Xe px 11 -0.506044 1 Xe py + 7 -0.153742 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.826371D+00 + MO Center= -2.6D-14, -4.2D-14, -2.8D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.983479 1 Xe dxy 33 -0.916681 1 Xe dzz + 31 0.476531 1 Xe dyy 28 0.440150 1 Xe dxx + 23 -0.391202 1 Xe dxy 27 0.364631 1 Xe dzz + 25 -0.189552 1 Xe dyy 22 -0.175080 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.826371D+00 + MO Center= -3.1D-14, -3.2D-14, 1.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.345002 1 Xe dyz 30 1.296317 1 Xe dxz + 26 -0.535006 1 Xe dyz 24 -0.515640 1 Xe dxz + + Vector 21 Occ=1.000000D+00 E=-2.826371D+00 + MO Center= 5.7D-12, -5.5D-12, -8.4D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.933364 1 Xe dxx 31 -0.933370 1 Xe dyy + 22 -0.371267 1 Xe dxx 25 0.371270 1 Xe dyy + + Vector 22 Occ=1.000000D+00 E=-2.826371D+00 + MO Center= 5.7D-12, -5.5D-12, 1.7D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.345002 1 Xe dxz 32 -1.296317 1 Xe dyz + 24 -0.535006 1 Xe dxz 26 0.515640 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.826371D+00 + MO Center= 7.5D-12, -7.2D-12, -9.3D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.586652 1 Xe dxy 23 -0.631128 1 Xe dxy + 33 0.568200 1 Xe dzz 28 -0.313458 1 Xe dxx + 31 -0.254743 1 Xe dyy 27 -0.226015 1 Xe dzz + + Vector 24 Occ=1.000000D+00 E=-9.859574D-01 + MO Center= 2.8D-10, -2.7D-10, -1.4D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.693281 1 Xe s 4 0.518240 1 Xe s + 6 -0.462047 1 Xe s 3 -0.274488 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.960743D-01 + MO Center= -5.3D-10, 5.1D-10, -8.3D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.685236 1 Xe px 17 -0.660381 1 Xe py + 13 0.404896 1 Xe px 14 -0.390209 1 Xe py + 10 0.181649 1 Xe px 11 -0.175060 1 Xe py + 19 0.163123 1 Xe px 20 -0.157206 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-4.960743D-01 + MO Center= 3.8D-12, -3.7D-12, 2.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.951658 1 Xe pz 15 0.562320 1 Xe pz + 12 0.252274 1 Xe pz 21 0.226545 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-4.960743D-01 + MO Center= 3.2D-12, 6.6D-12, -1.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.685236 1 Xe py 16 0.660381 1 Xe px + 14 0.404896 1 Xe py 13 0.390209 1 Xe px + 11 0.181649 1 Xe py 10 0.175060 1 Xe px + 20 0.163123 1 Xe py 19 0.157206 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 2.795483D-01 + MO Center= 8.3D-09, -8.2D-09, -2.0D-14, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.132994 1 Xe s 5 1.720352 1 Xe s + 34 -1.318408 1 Xe dxx 37 -1.318408 1 Xe dyy + 39 -1.318408 1 Xe dzz 4 0.745193 1 Xe s + 28 0.691818 1 Xe dxx 31 0.691818 1 Xe dyy + 33 0.691818 1 Xe dzz 3 -0.386839 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.216224D-01 + MO Center= -8.1D-09, 7.8D-09, 1.9D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965614 1 Xe px 20 -0.930549 1 Xe py + 16 -0.870685 1 Xe px 17 0.839067 1 Xe py + 13 -0.348860 1 Xe px 14 0.336192 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 3.216224D-01 + MO Center= -4.8D-11, 4.7D-11, -1.6D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.341019 1 Xe pz 18 -1.209184 1 Xe pz + 15 -0.484487 1 Xe pz 12 -0.205971 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 3.216224D-01 + MO Center= 1.9D-11, 1.1D-10, 6.2D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.965614 1 Xe py 19 0.930549 1 Xe px + 17 -0.870685 1 Xe py 16 -0.839067 1 Xe px + 14 -0.348860 1 Xe py 13 -0.336192 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 4.391880D-01 + MO Center= -2.9D-13, -3.0D-13, -1.6D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.305208 1 Xe dyz 36 1.257932 1 Xe dxz + 32 0.442526 1 Xe dyz 30 0.426498 1 Xe dxz + 26 -0.156574 1 Xe dyz 24 -0.150903 1 Xe dxz + + Vector 33 Occ=0.000000D+00 E= 4.391880D-01 + MO Center= -4.5D-13, -4.3D-13, 2.8D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.956365 1 Xe dxy 39 -0.888835 1 Xe dzz + 37 0.462048 1 Xe dyy 34 0.426788 1 Xe dxx + 29 0.324252 1 Xe dxy 33 -0.301357 1 Xe dzz + 31 0.156656 1 Xe dyy + + Vector 34 Occ=0.000000D+00 E= 4.391880D-01 + MO Center= 4.6D-11, -4.4D-11, -3.4D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.908206 1 Xe dxx 37 -0.908359 1 Xe dyy + 28 0.307924 1 Xe dxx 31 -0.307976 1 Xe dyy + + Vector 35 Occ=0.000000D+00 E= 4.391880D-01 + MO Center= 4.3D-11, -4.1D-11, -3.7D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.308874 1 Xe dxz 38 -1.261466 1 Xe dyz + 30 0.443769 1 Xe dxz 32 -0.427696 1 Xe dyz + 24 -0.157014 1 Xe dxz 26 0.151327 1 Xe dyz + + Vector 36 Occ=0.000000D+00 E= 4.391880D-01 + MO Center= 3.8D-11, -3.8D-11, 3.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.542768 1 Xe dxy 39 0.554083 1 Xe dzz + 29 0.523070 1 Xe dxy 34 -0.305727 1 Xe dxx + 37 -0.248356 1 Xe dyy 33 0.187860 1 Xe dzz + 23 -0.185072 1 Xe dxy + + Vector 37 Occ=0.000000D+00 E= 1.366455D+00 + MO Center= -5.0D-11, 4.9D-11, 9.5D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.735317 1 Xe s 34 -2.755967 1 Xe dxx + 37 -2.755967 1 Xe dyy 39 -2.755967 1 Xe dzz + 28 1.671249 1 Xe dxx 31 1.671249 1 Xe dyy + 33 1.671249 1 Xe dzz 4 1.569000 1 Xe s + 5 -1.559701 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.5s wall: 14.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 11 + overlap 1.000 1.000 0.996 0.996 1.000 1.000 1.000 1.000 1.000 0.889 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 13 14 15 16 17 18 19 20 + overlap 0.889 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 1.000 0.998 0.998 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 1.00E-3 1.00E-3 1.00E-3 2.09E-4 2.23E-4 2.59E-4 6.47E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 4 4 4 0.74 0.74 0.74 0.74 0.74 0.74 0.19 0.0 0.0 0.0 +dft:xcrho 36 41 48 0.10 0.11 0.11 0.11 0.11 0.11 2.35E-3 0.0 0.0 0.0 +dft:tabcd 36 41 48 0.15 0.16 0.17 0.15 0.15 0.16 3.34E-3 0.0 0.0 0.0 +dft:ebf 36 41 48 3.70E-2 4.02E-2 4.20E-2 3.90E-2 3.98E-2 4.18E-2 8.71E-4 0.0 0.0 0.0 +dft:excf 36 41 48 2.00E-2 2.35E-2 2.50E-2 2.29E-2 2.41E-2 2.52E-2 5.25E-4 0.0 0.0 0.0 +dft:diag 9 9 9 2.00E-3 2.00E-3 2.00E-3 2.36E-3 2.36E-3 2.37E-3 2.63E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.31E-5 3.51E-5 3.79E-5 9.48E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 1.28E-3 1.28E-3 1.29E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.50E-3 4.00E-3 4.11E-3 4.11E-3 4.11E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 4 4 4 0.74 0.74 0.74 0.74 0.74 0.74 0.19 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.50E-3 2.00E-3 3.82E-3 3.89E-3 3.92E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.25E-3 1.10E-2 1.20E-2 1.20E-2 1.20E-2 1.20E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.92 0.92 0.93 0.93 0.93 0.93 0.93 0.0 0.0 0.0 +dft:total 1 1 1 0.94 0.95 0.96 0.96 0.96 0.96 0.96 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.66D+02 + with a timing overhead of 7.98D-05s + + + Task times cpu: 1.0s wall: 1.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 T T F F F 1.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -16815,12 +23290,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + PKZB99 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -16832,7 +23307,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16847,7 +23322,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16856,18 +23331,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PKZB Correlation (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -16876,231 +23345,518 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 53.9 + Time prior to 1st pass: 53.9 - Time after variat. SCF: 646.9 - Time prior to 1st pass: 646.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.1973680048 -7.23D+03 5.54D-03 8.09D-03 649.5 - d= 0,ls=0.0,diis 2 -7234.1984939802 -1.13D-03 8.64D-04 4.66D-04 652.0 - d= 0,ls=0.0,diis 3 -7234.1985258139 -3.18D-05 2.00D-04 5.46D-06 654.6 - d= 0,ls=0.0,diis 4 -7234.1985267860 -9.72D-07 1.59D-05 6.60D-08 657.2 - d= 0,ls=0.0,diis 5 -7234.1985267966 -1.06D-08 1.78D-06 3.85D-10 659.7 + d= 0,ls=0.0,diis 1 -7234.1973680044 -7.23D+03 2.77D-03 2.02D-03 54.1 + 2.77D-03 2.02D-03 + d= 0,ls=0.0,diis 2 -7234.1984939797 -1.13D-03 4.32D-04 1.16D-04 54.4 + 4.32D-04 1.16D-04 + d= 0,ls=0.0,diis 3 -7234.1985258134 -3.18D-05 9.99D-05 1.36D-06 54.6 + 9.99D-05 1.36D-06 + d= 0,ls=0.0,diis 4 -7234.1985267855 -9.72D-07 7.95D-06 1.65D-08 54.8 + 7.95D-06 1.65D-08 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.198526796605 - One electron energy = -9932.320921315368 - Coulomb energy = 2879.979085901590 - Exchange-Corr. energy = -181.856691382827 + Total DFT energy = -7234.198526785493 + One electron energy = -9932.320830871495 + Coulomb energy = 2879.978988938202 + Exchange-Corr. energy = -181.856684852200 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 54.000000031769 + Numeric. integr. density = 54.000000031779 - Total iterative time = 12.9s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-6.063303D+00 - MO Center= 5.2D-17, -1.3D-16, -2.9D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-6.063299D+00 + MO Center= -1.5D-13, -2.9D-16, 2.6D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.166524 1 Xe pz 12 0.714323 1 Xe pz - 14 0.237796 1 Xe py 9 -0.209131 1 Xe pz - - Vector 18 Occ=2.000000D+00 E=-6.063303D+00 - MO Center= 3.4D-16, -7.2D-17, 2.8D-16, r^2= 1.9D-01 + 15 0.977262 1 Xe pz 14 -0.680639 1 Xe py + 12 0.598428 1 Xe pz 11 -0.416791 1 Xe py + 9 -0.175201 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-6.063299D+00 + MO Center= 1.2D-13, 3.1D-16, -1.7D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.160121 1 Xe py 11 0.710403 1 Xe py - 15 -0.232859 1 Xe pz 8 -0.207983 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.827067D+00 - MO Center= -3.3D-16, 1.7D-16, 4.8D-16, r^2= 2.5D-01 + 13 1.190928 1 Xe px 10 0.729268 1 Xe px + 7 -0.213507 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.827063D+00 + MO Center= 3.0D-21, 3.7D-17, -1.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.565798 1 Xe dyz 29 -1.011010 1 Xe dxy - 26 -0.622823 1 Xe dyz 23 0.402147 1 Xe dxy - - Vector 20 Occ=2.000000D+00 E=-2.827067D+00 - MO Center= -6.4D-16, -1.5D-17, -4.1D-16, r^2= 2.5D-01 + 31 0.933603 1 Xe dyy 33 -0.933782 1 Xe dzz + 25 -0.371357 1 Xe dyy 27 0.371428 1 Xe dzz + + Vector 20 Occ=1.000000D+00 E=-2.827063D+00 + MO Center= -3.4D-21, 2.6D-16, -3.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.558448 1 Xe dxy 32 1.017823 1 Xe dyz - 23 -0.619899 1 Xe dxy 26 -0.404857 1 Xe dyz - - Vector 21 Occ=2.000000D+00 E=-2.827067D+00 - MO Center= -2.1D-16, 9.4D-17, -3.4D-16, r^2= 2.5D-01 + 32 1.867385 1 Xe dyz 26 -0.742785 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.827063D+00 + MO Center= 1.9D-13, -5.7D-16, -9.8D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.015167 1 Xe dxx 33 -0.794519 1 Xe dzz - 22 -0.403800 1 Xe dxx 27 0.316034 1 Xe dzz - 30 -0.250047 1 Xe dxz 31 -0.220648 1 Xe dyy - - Vector 22 Occ=2.000000D+00 E=-2.827067D+00 - MO Center= 1.1D-16, 2.2D-17, -1.6D-16, r^2= 2.5D-01 + 29 1.863192 1 Xe dxy 23 -0.741117 1 Xe dxy + + Vector 22 Occ=1.000000D+00 E=-2.827063D+00 + MO Center= 1.9D-13, -5.7D-18, 1.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.841820 1 Xe dxz 24 -0.732616 1 Xe dxz - 29 -0.185096 1 Xe dxy - - Vector 23 Occ=2.000000D+00 E=-2.827067D+00 - MO Center= 4.1D-17, -2.7D-16, 3.6D-17, r^2= 2.5D-01 + 30 1.863193 1 Xe dxz 24 -0.741117 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.827063D+00 + MO Center= 2.6D-13, 3.5D-16, -2.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.053628 1 Xe dyy 33 -0.723649 1 Xe dzz - 25 -0.419099 1 Xe dyy 28 -0.329979 1 Xe dxx - 27 0.287844 1 Xe dzz - - Vector 24 Occ=2.000000D+00 E=-9.862828D-01 - MO Center= 6.2D-16, 3.4D-16, 4.9D-16, r^2= 1.2D+00 + 28 1.078501 1 Xe dxx 31 -0.539403 1 Xe dyy + 33 -0.539098 1 Xe dzz 22 -0.428992 1 Xe dxx + 25 0.214557 1 Xe dyy 27 0.214435 1 Xe dzz + + Vector 24 Occ=1.000000D+00 E=-9.862829D-01 + MO Center= 7.5D-12, -6.0D-15, 5.7D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.692531 1 Xe s 4 0.517300 1 Xe s - 6 -0.465693 1 Xe s 3 -0.274255 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-4.962639D-01 - MO Center= -3.0D-16, 5.8D-17, 1.1D-15, r^2= 1.7D+00 + 5 0.692541 1 Xe s 4 0.517303 1 Xe s + 6 -0.465675 1 Xe s 3 -0.274257 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.962611D-01 + MO Center= -1.6D-11, -1.9D-15, 1.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.798174 1 Xe px 18 -0.514903 1 Xe pz - 13 0.471685 1 Xe px 15 -0.304284 1 Xe pz - 10 0.211611 1 Xe px 19 0.190476 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-4.962639D-01 - MO Center= -1.0D-15, 6.3D-16, -1.1D-15, r^2= 1.7D+00 + 16 0.951242 1 Xe px 13 0.562141 1 Xe px + 10 0.252192 1 Xe px 19 0.227006 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-4.962611D-01 + MO Center= 1.6D-13, 5.6D-15, 8.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.797617 1 Xe pz 16 0.507845 1 Xe px - 15 0.471356 1 Xe pz 13 0.300113 1 Xe px - 12 0.211463 1 Xe pz 21 0.190343 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-4.962639D-01 - MO Center= 2.0D-15, -6.0D-16, -9.4D-16, r^2= 1.7D+00 + 17 0.921321 1 Xe py 14 0.544459 1 Xe py + 11 0.244259 1 Xe py 18 0.236705 1 Xe pz + 20 0.219865 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-4.962611D-01 + MO Center= 1.6D-13, -1.1D-15, -2.9D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.944163 1 Xe py 14 0.557957 1 Xe py - 11 0.250315 1 Xe py 20 0.225315 1 Xe py - - Vector 28 Occ=0.000000D+00 E= 2.804025D-01 - MO Center= 9.6D-15, -2.0D-14, 4.5D-14, r^2= 4.3D+00 + 18 0.921321 1 Xe pz 15 0.544459 1 Xe pz + 12 0.244259 1 Xe pz 17 -0.236705 1 Xe py + 21 0.219865 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 2.804020D-01 + MO Center= 2.4D-10, -2.9D-13, -1.8D-13, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.134258 1 Xe s 5 1.719027 1 Xe s + 6 5.134261 1 Xe s 5 1.719023 1 Xe s 34 -1.319322 1 Xe dxx 37 -1.319322 1 Xe dyy - 39 -1.319322 1 Xe dzz 4 0.749612 1 Xe s + 39 -1.319322 1 Xe dzz 4 0.749611 1 Xe s 28 0.694130 1 Xe dxx 31 0.694130 1 Xe dyy - 33 0.694130 1 Xe dzz 3 -0.387143 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 3.223239D-01 - MO Center= 8.6D-15, -2.5D-15, -2.1D-15, r^2= 5.0D+00 + 33 0.694130 1 Xe dzz 3 -0.387142 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.223244D-01 + MO Center= -2.3D-10, 3.9D-15, -5.0D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.949871 1 Xe pz 18 -0.856771 1 Xe pz - 19 -0.786683 1 Xe px 16 0.709577 1 Xe px - 20 0.526306 1 Xe py 17 -0.474720 1 Xe py - 15 -0.343315 1 Xe pz 13 0.284333 1 Xe px - 14 -0.190224 1 Xe py - - Vector 30 Occ=0.000000D+00 E= 3.223239D-01 - MO Center= -3.0D-14, -2.8D-15, -2.0D-14, r^2= 5.0D+00 + 19 1.340941 1 Xe px 16 -1.209511 1 Xe px + 13 -0.484661 1 Xe px 10 -0.206043 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 3.223244D-01 + MO Center= -1.5D-12, 1.4D-15, 1.7D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.078023 1 Xe px 16 -0.972362 1 Xe px - 21 0.761406 1 Xe pz 18 -0.686778 1 Xe pz - 13 -0.389633 1 Xe px 15 -0.275198 1 Xe pz - 20 0.237171 1 Xe py 17 -0.213925 1 Xe py - 10 -0.165644 1 Xe px - - Vector 31 Occ=0.000000D+00 E= 3.223239D-01 - MO Center= -5.7D-15, 3.6D-14, -2.2D-14, r^2= 5.0D+00 + 21 1.340382 1 Xe pz 18 -1.209007 1 Xe pz + 15 -0.484459 1 Xe pz 12 -0.205957 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 3.223244D-01 + MO Center= -1.5D-12, 2.8D-13, 3.2D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.210320 1 Xe py 17 -1.091692 1 Xe py - 21 -0.562253 1 Xe pz 18 0.507144 1 Xe pz - 14 -0.437450 1 Xe py 15 0.203217 1 Xe pz - 11 -0.185972 1 Xe py - - Vector 32 Occ=0.000000D+00 E= 4.405326D-01 - MO Center= 2.9D-15, 1.1D-15, 1.5D-16, r^2= 1.9D+00 + 20 1.340382 1 Xe py 17 -1.209007 1 Xe py + 14 -0.484459 1 Xe py 11 -0.205957 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.405349D-01 + MO Center= -9.7D-19, -5.5D-15, -1.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.798335 1 Xe dxy 29 0.609697 1 Xe dxy - 23 -0.215718 1 Xe dxy 38 0.194819 1 Xe dyz - - Vector 33 Occ=0.000000D+00 E= 4.405326D-01 - MO Center= 5.0D-15, -1.9D-14, 9.7D-15, r^2= 1.9D+00 + 38 1.817732 1 Xe dyz 32 0.616274 1 Xe dyz + 26 -0.218045 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 4.405349D-01 + MO Center= 1.9D-18, 1.2D-14, 6.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.655375 1 Xe dyz 36 -0.636379 1 Xe dxz - 32 0.561229 1 Xe dyz 30 -0.215754 1 Xe dxz - 26 -0.198569 1 Xe dyz 35 -0.198358 1 Xe dxy - 39 0.177622 1 Xe dzz 34 -0.168196 1 Xe dxx - - Vector 34 Occ=0.000000D+00 E= 4.405326D-01 - MO Center= 1.3D-15, 3.8D-16, 3.0D-15, r^2= 1.9D+00 + 37 0.909168 1 Xe dyy 39 -0.908564 1 Xe dzz + 31 0.308239 1 Xe dyy 33 -0.308035 1 Xe dzz + + Vector 34 Occ=0.000000D+00 E= 4.405349D-01 + MO Center= 1.3D-12, 1.5D-15, 3.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.117774 1 Xe dxz 39 0.754740 1 Xe dzz - 34 -0.654257 1 Xe dxx 30 0.378963 1 Xe dxz - 33 0.255883 1 Xe dzz 28 -0.221816 1 Xe dxx - 35 -0.162583 1 Xe dxy - - Vector 35 Occ=0.000000D+00 E= 4.405326D-01 - MO Center= 6.6D-15, 3.2D-15, -1.4D-14, r^2= 1.9D+00 + 35 1.804086 1 Xe dxy 29 0.611648 1 Xe dxy + 36 0.222979 1 Xe dxz 23 -0.216408 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 4.405349D-01 + MO Center= 1.2D-12, 1.8D-16, -4.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.283728 1 Xe dxz 38 0.714554 1 Xe dyz - 39 -0.579611 1 Xe dzz 34 0.475522 1 Xe dxx - 30 0.435228 1 Xe dxz 32 0.242258 1 Xe dyz - 33 -0.196508 1 Xe dzz 28 0.161218 1 Xe dxx - 24 -0.153989 1 Xe dxz - - Vector 36 Occ=0.000000D+00 E= 4.405326D-01 - MO Center= -7.6D-16, 2.2D-15, 1.0D-15, r^2= 1.9D+00 + 36 1.804086 1 Xe dxz 30 0.611648 1 Xe dxz + 35 -0.222979 1 Xe dxy 24 -0.216408 1 Xe dxz + + Vector 36 Occ=0.000000D+00 E= 4.405349D-01 + MO Center= 1.5D-12, -5.0D-16, -1.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.039035 1 Xe dyy 34 -0.639672 1 Xe dxx - 39 -0.399363 1 Xe dzz 31 0.352268 1 Xe dyy - 28 -0.216871 1 Xe dxx - - Vector 37 Occ=0.000000D+00 E= 1.369466D+00 - MO Center= -2.2D-16, 8.7D-18, -1.1D-16, r^2= 2.7D+00 + 34 1.049515 1 Xe dxx 37 -0.524234 1 Xe dyy + 39 -0.525282 1 Xe dzz 28 0.355822 1 Xe dxx + 31 -0.177733 1 Xe dyy 33 -0.178089 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.369467D+00 + MO Center= -1.5D-12, 8.8D-16, 2.6D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.733617 1 Xe s 34 -2.755091 1 Xe dxx 37 -2.755091 1 Xe dyy 39 -2.755091 1 Xe dzz 28 1.668596 1 Xe dxx 31 1.668596 1 Xe dyy - 33 1.668596 1 Xe dzz 4 1.564260 1 Xe s - 5 -1.557941 1 Xe s + 33 1.668596 1 Xe dzz 4 1.564261 1 Xe s + 5 -1.557940 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-6.063299D+00 + MO Center= -1.5D-13, 6.3D-16, -1.2D-15, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.988219 1 Xe py 15 -0.664629 1 Xe pz + 11 0.605138 1 Xe py 12 -0.406987 1 Xe pz + 8 -0.177165 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-6.063299D+00 + MO Center= 1.2D-13, -1.9D-16, 5.2D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.190928 1 Xe px 10 0.729267 1 Xe px + 7 -0.213506 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.827063D+00 + MO Center= 2.3D-20, 2.5D-16, -3.1D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.925273 1 Xe dyy 33 -0.925578 1 Xe dzz + 25 -0.368043 1 Xe dyy 27 0.368165 1 Xe dzz + 32 -0.252679 1 Xe dyz + + Vector 20 Occ=1.000000D+00 E=-2.827063D+00 + MO Center= 1.5D-19, 5.1D-16, 5.1D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.850851 1 Xe dyz 26 -0.736208 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.827063D+00 + MO Center= 1.9D-13, -3.9D-17, -2.6D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.863141 1 Xe dxy 23 -0.741096 1 Xe dxy + + Vector 22 Occ=1.000000D+00 E=-2.827063D+00 + MO Center= 1.9D-13, -8.7D-18, -3.6D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.863141 1 Xe dxz 24 -0.741097 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.827063D+00 + MO Center= 2.6D-13, 3.0D-16, -1.1D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.078501 1 Xe dxx 31 -0.539523 1 Xe dyy + 33 -0.538978 1 Xe dzz 22 -0.428993 1 Xe dxx + 25 0.214605 1 Xe dyy 27 0.214388 1 Xe dzz + + Vector 24 Occ=1.000000D+00 E=-9.862829D-01 + MO Center= 7.6D-12, -4.5D-16, -6.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.692541 1 Xe s 4 0.517303 1 Xe s + 6 -0.465675 1 Xe s 3 -0.274257 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.962611D-01 + MO Center= -1.6D-11, -8.2D-16, -7.6D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.951242 1 Xe px 13 0.562141 1 Xe px + 10 0.252192 1 Xe px 19 0.227006 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-4.962611D-01 + MO Center= 1.7D-13, 2.4D-15, -8.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.938380 1 Xe py 14 0.554541 1 Xe py + 11 0.248782 1 Xe py 20 0.223936 1 Xe py + 18 0.155897 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-4.962611D-01 + MO Center= 1.7D-13, 8.0D-17, 7.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.938380 1 Xe pz 15 0.554541 1 Xe pz + 12 0.248782 1 Xe pz 21 0.223936 1 Xe pz + 17 -0.155897 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.804020D-01 + MO Center= 2.4D-10, -5.9D-13, 7.9D-14, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.134261 1 Xe s 5 1.719023 1 Xe s + 34 -1.319322 1 Xe dxx 37 -1.319322 1 Xe dyy + 39 -1.319322 1 Xe dzz 4 0.749611 1 Xe s + 28 0.694130 1 Xe dxx 31 0.694130 1 Xe dyy + 33 0.694130 1 Xe dzz 3 -0.387142 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.223244D-01 + MO Center= -2.3D-10, -1.4D-14, -1.1D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.340941 1 Xe px 16 -1.209511 1 Xe px + 13 -0.484661 1 Xe px 10 -0.206043 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 3.223244D-01 + MO Center= -1.5D-12, 2.2D-13, -3.3D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.102477 1 Xe pz 18 -0.994420 1 Xe pz + 20 -0.763326 1 Xe py 17 0.688510 1 Xe py + 15 -0.398472 1 Xe pz 14 0.275892 1 Xe py + 12 -0.169402 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 3.223244D-01 + MO Center= -1.4D-12, 3.9D-13, 2.5D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.102477 1 Xe py 17 -0.994420 1 Xe py + 21 0.763326 1 Xe pz 18 -0.688510 1 Xe pz + 14 -0.398472 1 Xe py 15 -0.275892 1 Xe pz + 11 -0.169402 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.405349D-01 + MO Center= 4.8D-18, -1.1D-15, 4.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817532 1 Xe dyz 32 0.616206 1 Xe dyz + 26 -0.218021 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 4.405349D-01 + MO Center= -2.6D-17, -1.2D-14, 1.3D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.908918 1 Xe dyy 39 -0.908613 1 Xe dzz + 31 0.308155 1 Xe dyy 33 -0.308051 1 Xe dzz + + Vector 34 Occ=0.000000D+00 E= 4.405349D-01 + MO Center= 1.2D-12, 1.6D-15, -2.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.783183 1 Xe dxy 29 0.604561 1 Xe dxy + 36 -0.353124 1 Xe dxz 23 -0.213900 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 4.405349D-01 + MO Center= 1.2D-12, -6.0D-16, 6.8D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.783185 1 Xe dxz 30 0.604562 1 Xe dxz + 35 0.353122 1 Xe dxy 24 -0.213901 1 Xe dxz + + Vector 36 Occ=0.000000D+00 E= 4.405349D-01 + MO Center= 1.5D-12, 6.8D-16, 2.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.049515 1 Xe dxx 37 -0.524494 1 Xe dyy + 39 -0.525022 1 Xe dzz 28 0.355822 1 Xe dxx + 31 -0.177822 1 Xe dyy 33 -0.178000 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.369467D+00 + MO Center= -1.5D-12, 3.4D-15, -7.7D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.733617 1 Xe s 34 -2.755091 1 Xe dxx + 37 -2.755091 1 Xe dyy 39 -2.755091 1 Xe dzz + 28 1.668596 1 Xe dxx 31 1.668596 1 Xe dyy + 33 1.668596 1 Xe dzz 4 1.564261 1 Xe s + 5 -1.557940 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.7s wall: 14.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 8 7 9 11 + overlap 1.000 1.000 0.905 0.910 0.865 1.000 0.850 0.850 1.000 0.784 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 13 12 14 15 16 17 18 19 20 + overlap 0.784 0.994 0.994 1.000 1.000 0.932 0.932 1.000 0.994 0.994 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 1.000 0.996 0.996 1.000 1.000 0.838 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.838 1.000 1.000 0.950 0.950 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 1.00E-3 1.00E-3 1.00E-3 2.08E-4 2.09E-4 2.10E-4 5.25E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 4 4 4 0.92 0.92 0.92 0.92 0.92 0.92 0.23 0.0 0.0 0.0 +dft:xcrho 36 41 48 0.24 0.25 0.26 0.24 0.25 0.26 5.33E-3 0.0 0.0 0.0 +dft:tabcd 36 40 46 0.16 0.16 0.17 0.16 0.16 0.17 3.61E-3 0.0 0.0 0.0 +dft:ebf 36 41 48 3.60E-2 3.92E-2 4.20E-2 3.83E-2 4.00E-2 4.16E-2 8.67E-4 0.0 0.0 0.0 +dft:excf 36 40 46 4.50E-2 4.92E-2 5.40E-2 4.87E-2 5.18E-2 5.47E-2 1.19E-3 0.0 0.0 0.0 +dft:diag 9 9 9 3.00E-3 3.00E-3 3.00E-3 2.33E-3 2.33E-3 2.34E-3 2.60E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.22E-5 3.44E-5 3.62E-5 9.06E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 7.50E-4 1.00E-3 1.28E-3 1.28E-3 1.29E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 4 4 4 4.00E-3 4.25E-3 5.00E-3 4.11E-3 4.11E-3 4.12E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 4 4 4 0.92 0.92 0.92 0.92 0.92 0.92 0.23 0.0 0.0 0.0 +dft:dgemm 61 61 61 3.00E-3 4.00E-3 5.00E-3 3.82E-3 3.90E-3 3.92E-3 6.43E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 8.25E-3 1.10E-2 1.15E-2 1.15E-2 1.15E-2 1.15E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.64D+02 + with a timing overhead of 5.28D-05s + + + Task times cpu: 1.1s wall: 1.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + csogga11 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F T F F F 1.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17118,12 +23874,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + SOGGA11 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -17135,7 +23891,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17150,7 +23906,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17159,18 +23915,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 SOGGA11 Correlation (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -17179,123 +23929,143 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 55.0 + Time prior to 1st pass: 55.0 - Time after variat. SCF: 661.6 - Time prior to 1st pass: 661.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7237.5980952985 -7.24D+03 1.29D-02 7.26D-01 664.1 - d= 0,ls=0.0,diis 2 -7237.6034885605 -5.39D-03 1.83D-03 1.30D-03 666.7 - d= 0,ls=0.0,diis 3 -7237.6036079736 -1.19D-04 2.44D-04 2.92D-05 669.2 - d= 0,ls=0.0,diis 4 -7237.6036119650 -3.99D-06 4.15D-05 6.98D-07 671.7 - d= 0,ls=0.0,diis 5 -7237.6036120516 -8.67D-08 7.07D-06 7.05D-09 674.2 + d= 0,ls=0.0,diis 1 -7237.5980926146 -7.24D+03 6.47D-03 1.82D-01 55.2 + 6.47D-03 1.82D-01 + d= 0,ls=0.0,diis 2 -7237.6034863465 -5.39D-03 9.17D-04 3.26D-04 55.4 + 9.17D-04 3.26D-04 + d= 0,ls=0.0,diis 3 -7237.6036079851 -1.22D-04 1.22D-04 7.29D-06 55.6 + 1.22D-04 7.29D-06 + d= 0,ls=0.0,diis 4 -7237.6036119649 -3.98D-06 2.07D-05 1.73D-07 55.8 + 2.07D-05 1.73D-07 + d= 0,ls=0.0,diis 5 -7237.6036120512 -8.63D-08 3.53D-06 1.76D-09 55.9 + 3.53D-06 1.76D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7237.603612051623 - One electron energy = -9931.969092006739 - Coulomb energy = 2879.646297675378 - Exchange-Corr. energy = -185.280817720261 + Total DFT energy = -7237.603612051195 + One electron energy = -9931.969086669440 + Coulomb energy = 2879.646292196850 + Exchange-Corr. energy = -185.280817578605 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000032113 - Total iterative time = 12.6s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-6.086320D+00 - MO Center= 9.2D-16, -6.7D-16, -2.9D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-6.086320D+00 + MO Center= 2.7D-16, -4.0D-16, -1.3D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.073492 1 Xe py 11 0.655321 1 Xe py - 15 0.522184 1 Xe pz 12 0.318771 1 Xe pz - 8 -0.191457 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-6.086320D+00 - MO Center= 1.9D-16, 4.9D-16, 6.5D-16, r^2= 1.9D-01 + 15 0.974548 1 Xe pz 12 0.594920 1 Xe pz + 14 0.517792 1 Xe py 13 -0.456071 1 Xe px + 11 0.316090 1 Xe py 10 -0.278412 1 Xe px + 9 -0.173810 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-6.086320D+00 + MO Center= 3.9D-16, -2.1D-16, 6.9D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.071609 1 Xe pz 12 0.654171 1 Xe pz - 14 -0.518888 1 Xe py 11 -0.316759 1 Xe py - 9 -0.191121 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.823365D+00 - MO Center= -1.1D-16, -1.1D-17, -2.1D-16, r^2= 2.5D-01 + 13 1.096419 1 Xe px 10 0.669317 1 Xe px + 15 0.463794 1 Xe pz 12 0.283126 1 Xe pz + 7 -0.195546 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.823365D+00 + MO Center= 7.7D-17, -1.0D-16, 5.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.865683 1 Xe dxz 24 -0.741175 1 Xe dxz - - Vector 20 Occ=2.000000D+00 E=-2.823365D+00 - MO Center= -7.2D-16, -7.2D-17, 3.6D-18, r^2= 2.5D-01 + 31 0.952699 1 Xe dyy 33 -0.905397 1 Xe dzz + 25 -0.378476 1 Xe dyy 27 0.359684 1 Xe dzz + 30 -0.187676 1 Xe dxz + + Vector 20 Occ=1.000000D+00 E=-2.823365D+00 + MO Center= -2.6D-16, -2.5D-17, -1.4D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.866865 1 Xe dxy 23 -0.741644 1 Xe dxy - - Vector 21 Occ=2.000000D+00 E=-2.823365D+00 - MO Center= -4.4D-18, 1.1D-16, -1.0D-16, r^2= 2.5D-01 + 28 1.078274 1 Xe dxx 33 -0.578267 1 Xe dzz + 31 -0.500006 1 Xe dyy 22 -0.428363 1 Xe dxx + 27 0.229727 1 Xe dzz 25 0.198636 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.823365D+00 + MO Center= -6.7D-17, -2.3D-16, -1.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.868260 1 Xe dyz 26 -0.742198 1 Xe dyz - - Vector 22 Occ=2.000000D+00 E=-2.823365D+00 - MO Center= -8.1D-17, -3.1D-16, -6.6D-16, r^2= 2.5D-01 + 29 1.682936 1 Xe dxy 30 0.729009 1 Xe dxz + 23 -0.668575 1 Xe dxy 32 0.361503 1 Xe dyz + 24 -0.289611 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.823365D+00 + MO Center= 1.1D-16, 6.5D-17, -3.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.046762 1 Xe dyy 33 -0.750687 1 Xe dzz - 25 -0.415844 1 Xe dyy 27 0.298223 1 Xe dzz - 28 -0.296075 1 Xe dxx - - Vector 23 Occ=2.000000D+00 E=-2.823365D+00 - MO Center= -1.8D-16, 6.7D-17, -3.0D-16, r^2= 2.5D-01 + 32 1.358844 1 Xe dyz 30 1.037482 1 Xe dxz + 29 -0.744850 1 Xe dxy 26 -0.539824 1 Xe dyz + 24 -0.412158 1 Xe dxz 23 0.295905 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.823365D+00 + MO Center= -3.4D-16, 3.8D-16, 6.5D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.038108 1 Xe dxx 33 -0.775542 1 Xe dzz - 22 -0.412406 1 Xe dxx 27 0.308097 1 Xe dzz - 31 -0.262566 1 Xe dyy - - Vector 24 Occ=2.000000D+00 E=-9.754710D-01 - MO Center= 1.3D-14, 4.8D-15, 6.8D-15, r^2= 1.3D+00 + 30 1.360785 1 Xe dxz 32 -1.232200 1 Xe dyz + 24 -0.540595 1 Xe dxz 26 0.489513 1 Xe dyz + 29 -0.328101 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-9.754711D-01 + MO Center= -3.4D-15, 2.3D-16, 6.8D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.685684 1 Xe s 4 0.441881 1 Xe s 6 -0.386125 1 Xe s 3 -0.262806 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-4.989146D-01 - MO Center= -2.3D-14, -1.8D-15, 5.6D-15, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-4.989147D-01 + MO Center= -3.3D-15, 3.6D-15, 4.3D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.948008 1 Xe px 13 0.556369 1 Xe px - 10 0.248473 1 Xe px 19 0.227660 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-4.989146D-01 - MO Center= 9.3D-15, 3.4D-15, -8.1D-15, r^2= 1.7D+00 + 17 0.868935 1 Xe py 14 0.509963 1 Xe py + 18 -0.367414 1 Xe pz 11 0.227748 1 Xe py + 15 -0.215629 1 Xe pz 20 0.208671 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-4.989147D-01 + MO Center= -4.0D-15, 1.6D-16, 4.0D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.943252 1 Xe pz 15 0.553578 1 Xe pz - 12 0.247227 1 Xe pz 21 0.226518 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-4.989146D-01 - MO Center= 8.8D-15, -3.0D-15, 1.1D-16, r^2= 1.7D+00 + 18 0.844592 1 Xe pz 15 0.495676 1 Xe pz + 17 0.383819 1 Xe py 14 0.225257 1 Xe py + 12 0.221368 1 Xe pz 16 0.205320 1 Xe px + 21 0.202825 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-4.989147D-01 + MO Center= 5.0D-15, 2.5D-15, 1.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.943013 1 Xe py 14 0.553438 1 Xe py - 11 0.247164 1 Xe py 20 0.226460 1 Xe py - - Vector 28 Occ=0.000000D+00 E= 2.939432D-01 - MO Center= -1.9D-13, 3.0D-13, 1.5D-12, r^2= 4.4D+00 + 16 0.920807 1 Xe px 13 0.540406 1 Xe px + 10 0.241344 1 Xe px 18 -0.233410 1 Xe pz + 19 0.221128 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 2.939431D-01 + MO Center= -2.7D-14, -7.3D-15, -7.3D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.320897 1 Xe s 5 1.667117 1 Xe s @@ -17303,74 +24073,75 @@ set dft:direct F 39 -1.411290 1 Xe dzz 4 0.810348 1 Xe s 28 0.753110 1 Xe dxx 31 0.753110 1 Xe dyy 33 0.753110 1 Xe dzz 3 -0.384489 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 3.356202D-01 - MO Center= -1.5D-13, 9.4D-15, -3.6D-14, r^2= 5.0D+00 + + Vector 29 Occ=0.000000D+00 E= 3.356203D-01 + MO Center= 2.9D-14, 2.0D-15, 5.6D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.299629 1 Xe px 16 -1.173198 1 Xe px - 13 -0.467466 1 Xe px 21 0.319613 1 Xe pz - 18 -0.288520 1 Xe pz 10 -0.197851 1 Xe px - - Vector 30 Occ=0.000000D+00 E= 3.356202D-01 - MO Center= -3.9D-15, -2.9D-14, 4.5D-15, r^2= 5.0D+00 + 19 1.288143 1 Xe px 16 -1.162829 1 Xe px + 13 -0.463334 1 Xe px 21 0.288120 1 Xe pz + 18 -0.260091 1 Xe pz 20 0.235031 1 Xe py + 17 -0.212167 1 Xe py 10 -0.196103 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 3.356203D-01 + MO Center= 1.8D-15, -2.7D-15, 1.2D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.316034 1 Xe py 17 -1.188007 1 Xe py - 14 -0.473367 1 Xe py 21 -0.218021 1 Xe pz - 11 -0.200349 1 Xe py 18 0.196811 1 Xe pz - - Vector 31 Occ=0.000000D+00 E= 3.356202D-01 - MO Center= 3.4D-13, -2.9D-13, -1.5D-12, r^2= 5.0D+00 + 20 1.303889 1 Xe py 17 -1.177044 1 Xe py + 14 -0.468998 1 Xe py 21 -0.254299 1 Xe pz + 18 0.229560 1 Xe pz 11 -0.198500 1 Xe py + 19 -0.181025 1 Xe px 16 0.163414 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.356203D-01 + MO Center= 1.0D-14, -8.1D-15, -1.7D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.283698 1 Xe pz 18 -1.158816 1 Xe pz - 15 -0.461736 1 Xe pz 19 -0.300738 1 Xe px - 16 0.271481 1 Xe px 20 0.243397 1 Xe py - 17 -0.219719 1 Xe py 12 -0.195426 1 Xe pz - - Vector 32 Occ=0.000000D+00 E= 4.195097D-01 - MO Center= -1.2D-14, -2.8D-15, -2.4D-15, r^2= 1.9D+00 + 21 1.284478 1 Xe pz 18 -1.159521 1 Xe pz + 15 -0.462016 1 Xe pz 19 -0.324781 1 Xe px + 16 0.293186 1 Xe px 20 0.205423 1 Xe py + 12 -0.195545 1 Xe pz 17 -0.185439 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.195096D-01 + MO Center= -9.1D-16, -1.9D-16, -1.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.501656 1 Xe dxy 36 1.006518 1 Xe dxz - 29 0.504520 1 Xe dxy 30 0.338166 1 Xe dxz - 38 0.186774 1 Xe dyz 23 -0.178121 1 Xe dxy - - Vector 33 Occ=0.000000D+00 E= 4.195097D-01 - MO Center= 8.5D-16, 6.1D-15, -8.0D-15, r^2= 1.9D+00 + 34 1.040649 1 Xe dxx 37 -0.638401 1 Xe dyy + 39 -0.402248 1 Xe dzz 28 0.349633 1 Xe dxx + 31 -0.214487 1 Xe dyy + + Vector 33 Occ=0.000000D+00 E= 4.195096D-01 + MO Center= 8.2D-17, 2.2D-16, 1.1D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.472440 1 Xe dxz 35 -1.023596 1 Xe dxy - 30 0.494704 1 Xe dxz 29 -0.343904 1 Xe dxy - 38 0.296546 1 Xe dyz 24 -0.174655 1 Xe dxz - - Vector 34 Occ=0.000000D+00 E= 4.195097D-01 - MO Center= 8.1D-15, 1.6D-16, 1.4D-15, r^2= 1.9D+00 + 39 0.969400 1 Xe dzz 37 -0.833055 1 Xe dyy + 33 0.325695 1 Xe dzz 31 -0.279886 1 Xe dyy + + Vector 34 Occ=0.000000D+00 E= 4.195096D-01 + MO Center= 1.0D-15, 1.4D-15, 1.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.959224 1 Xe dxx 37 -0.806454 1 Xe dyy - 38 -0.335629 1 Xe dyz 28 0.322276 1 Xe dxx - 31 -0.270949 1 Xe dyy 39 -0.152770 1 Xe dzz - - Vector 35 Occ=0.000000D+00 E= 4.195097D-01 - MO Center= 2.9D-15, -1.4D-15, 7.7D-15, r^2= 1.9D+00 + 36 1.339577 1 Xe dxz 38 1.195351 1 Xe dyz + 30 0.450065 1 Xe dxz 32 0.401609 1 Xe dyz + 35 0.285119 1 Xe dxy 24 -0.158896 1 Xe dxz + + Vector 35 Occ=0.000000D+00 E= 4.195096D-01 + MO Center= 1.3D-15, -6.7D-16, -7.9D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.038196 1 Xe dzz 37 -0.647633 1 Xe dyy - 34 -0.390562 1 Xe dxx 33 0.348809 1 Xe dzz - 31 -0.217589 1 Xe dyy - - Vector 36 Occ=0.000000D+00 E= 4.195097D-01 - MO Center= -1.1D-15, 2.9D-15, 1.5D-15, r^2= 1.9D+00 + 35 1.665489 1 Xe dxy 38 -0.682595 1 Xe dyz + 29 0.559564 1 Xe dxy 36 0.254616 1 Xe dxz + 32 -0.229335 1 Xe dyz 23 -0.197554 1 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 4.195096D-01 + MO Center= -8.4D-15, 9.0D-15, -1.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.750558 1 Xe dyz 32 0.588145 1 Xe dyz - 36 -0.347432 1 Xe dxz 26 -0.207645 1 Xe dyz - 37 -0.177005 1 Xe dyy 34 0.168248 1 Xe dxx - + 36 1.202216 1 Xe dxz 38 -1.187357 1 Xe dyz + 35 -0.670429 1 Xe dxy 30 0.403916 1 Xe dxz + 32 -0.398923 1 Xe dyz 29 -0.225248 1 Xe dxy + Vector 37 Occ=0.000000D+00 E= 1.393145D+00 - MO Center= 9.6D-18, 7.7D-17, 2.2D-16, r^2= 2.6D+00 + MO Center= 8.1D-17, -1.1D-16, 1.5D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.571911 1 Xe s 34 -2.709955 1 Xe dxx @@ -17378,22 +24149,337 @@ set dft:direct F 28 1.648873 1 Xe dxx 31 1.648873 1 Xe dyy 33 1.648873 1 Xe dzz 5 -1.632715 1 Xe s 4 1.535250 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-6.086320D+00 + MO Center= -7.3D-17, 1.2D-16, -2.1D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.906014 1 Xe px 14 -0.761908 1 Xe py + 10 0.553083 1 Xe px 11 -0.465113 1 Xe py + 7 -0.161587 1 Xe px 15 0.156479 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-6.086320D+00 + MO Center= -3.0D-16, -6.9D-16, -3.6D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.167991 1 Xe pz 12 0.713009 1 Xe pz + 14 0.248193 1 Xe py 9 -0.208311 1 Xe pz + 11 0.151511 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.823365D+00 + MO Center= -6.8D-17, 8.7D-16, -3.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.067950 1 Xe dzz 31 -0.547949 1 Xe dyy + 28 -0.520001 1 Xe dxx 27 -0.424261 1 Xe dzz + 25 0.217682 1 Xe dyy 22 0.206579 1 Xe dxx + 32 0.199810 1 Xe dyz 30 -0.180605 1 Xe dxz + + Vector 20 Occ=1.000000D+00 E=-2.823365D+00 + MO Center= 4.2D-16, -3.4D-16, 2.1D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.937515 1 Xe dxx 31 -0.927072 1 Xe dyy + 22 -0.372444 1 Xe dxx 25 0.368295 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.823365D+00 + MO Center= 1.8D-16, 2.6D-18, -3.5D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.856196 1 Xe dxz 24 -0.737406 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.823365D+00 + MO Center= 2.7D-16, 1.1D-16, -7.0D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.803954 1 Xe dxy 23 -0.716652 1 Xe dxy + 32 -0.476577 1 Xe dyz 26 0.189328 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.823365D+00 + MO Center= -9.6D-17, 2.5D-16, -2.2D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.796067 1 Xe dyz 26 -0.713518 1 Xe dyz + 29 0.472298 1 Xe dxy 23 -0.187628 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-9.754711D-01 + MO Center= -9.1D-16, -7.2D-16, 2.8D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.685684 1 Xe s 4 0.441881 1 Xe s + 6 -0.386125 1 Xe s 3 -0.262806 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.989147D-01 + MO Center= 4.2D-15, -6.6D-16, 1.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.713823 1 Xe px 18 0.622477 1 Xe pz + 13 0.418930 1 Xe px 15 0.365321 1 Xe pz + 10 0.187093 1 Xe px 19 0.171421 1 Xe px + 12 0.163151 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-4.989147D-01 + MO Center= -1.6D-16, 2.4D-15, -3.6D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.660088 1 Xe pz 16 0.608734 1 Xe px + 15 -0.387394 1 Xe pz 13 0.357255 1 Xe px + 17 0.310702 1 Xe py 14 0.182345 1 Xe py + 12 -0.173009 1 Xe pz 10 0.159549 1 Xe px + 21 -0.158517 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-4.989147D-01 + MO Center= 1.3D-15, -2.1D-15, 1.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.894698 1 Xe py 14 0.525083 1 Xe py + 18 0.282161 1 Xe pz 11 0.234501 1 Xe py + 20 0.214858 1 Xe py 15 0.165595 1 Xe pz + 16 -0.150695 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 2.939431D-01 + MO Center= 9.1D-14, -2.0D-13, 5.5D-14, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.320897 1 Xe s 5 1.667117 1 Xe s + 34 -1.411290 1 Xe dxx 37 -1.411290 1 Xe dyy + 39 -1.411290 1 Xe dzz 4 0.810348 1 Xe s + 28 0.753110 1 Xe dxx 31 0.753110 1 Xe dyy + 33 0.753110 1 Xe dzz 3 -0.384489 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.356203D-01 + MO Center= 6.0D-15, 2.4D-15, 5.3D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.092449 1 Xe px 16 -0.986173 1 Xe px + 20 0.678847 1 Xe py 17 -0.612807 1 Xe py + 13 -0.392945 1 Xe px 21 0.378531 1 Xe pz + 18 -0.341707 1 Xe pz 14 -0.244176 1 Xe py + 10 -0.166311 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 3.356203D-01 + MO Center= 2.3D-15, 6.7D-14, -1.2D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.179464 1 Xe pz 18 -1.064722 1 Xe pz + 20 -0.637395 1 Xe py 17 0.575387 1 Xe py + 15 -0.424243 1 Xe pz 14 0.229266 1 Xe py + 12 -0.179558 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 3.356203D-01 + MO Center= -1.0D-13, 1.3D-13, 6.3D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.964603 1 Xe py 17 -0.870764 1 Xe py + 19 -0.777149 1 Xe px 16 0.701546 1 Xe px + 21 0.512976 1 Xe pz 18 -0.463073 1 Xe pz + 14 -0.346960 1 Xe py 13 0.279534 1 Xe px + 15 -0.184513 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 4.195096D-01 + MO Center= -5.1D-15, -3.3D-15, -5.6D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.918404 1 Xe dyy 34 0.899149 1 Xe dxx + 31 -0.308562 1 Xe dyy 28 0.302092 1 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 4.195096D-01 + MO Center= 5.9D-15, -3.3D-15, -6.9D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.049364 1 Xe dzz 34 -0.541361 1 Xe dxx + 37 -0.508003 1 Xe dyy 33 0.352561 1 Xe dzz + 28 -0.181884 1 Xe dxx 31 -0.170677 1 Xe dyy + + Vector 34 Occ=0.000000D+00 E= 4.195096D-01 + MO Center= 4.7D-16, 3.1D-16, 6.4D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.267839 1 Xe dyz 35 1.212849 1 Xe dxy + 36 0.475607 1 Xe dxz 32 0.425963 1 Xe dyz + 29 0.407488 1 Xe dxy 30 0.159792 1 Xe dxz + 26 -0.150386 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 4.195096D-01 + MO Center= -4.3D-15, 7.7D-15, 9.4D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.352896 1 Xe dxy 38 -1.107526 1 Xe dyz + 36 -0.497656 1 Xe dxz 29 0.454540 1 Xe dxy + 32 -0.372102 1 Xe dyz 30 -0.167200 1 Xe dxz + 23 -0.160475 1 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 4.195096D-01 + MO Center= 2.0D-15, -9.3D-16, -6.8D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.682481 1 Xe dxz 38 -0.685993 1 Xe dyz + 30 0.565273 1 Xe dxz 32 -0.230477 1 Xe dyz + 24 -0.199570 1 Xe dxz + + Vector 37 Occ=0.000000D+00 E= 1.393145D+00 + MO Center= -1.0D-16, 9.0D-17, 1.1D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.571911 1 Xe s 34 -2.709955 1 Xe dxx + 37 -2.709955 1 Xe dyy 39 -2.709955 1 Xe dzz + 28 1.648873 1 Xe dxx 31 1.648873 1 Xe dyy + 33 1.648873 1 Xe dzz 5 -1.632715 1 Xe s + 4 1.535250 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.5s wall: 14.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 5 6 7 9 8 12 + overlap 1.000 1.000 0.875 0.720 0.693 1.000 0.850 0.954 0.893 0.839 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 10 14 11 15 16 18 17 19 20 + overlap 0.557 0.837 0.854 0.786 1.000 0.803 0.886 0.698 0.829 0.845 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 22 23 24 27 25 26 28 29 31 + overlap 0.804 0.592 0.692 1.000 0.765 0.712 0.799 1.000 0.932 0.705 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 33 34 35 36 37 38 39 + overlap 0.772 0.916 0.916 0.756 0.872 0.847 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 2.50E-4 1.00E-3 2.59E-4 2.60E-4 2.61E-4 5.22E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.91 0.91 0.91 0.92 0.92 0.92 0.18 0.0 0.0 0.0 +dft:xcrho 45 52 60 0.13 0.14 0.15 0.13 0.14 0.14 2.40E-3 0.0 0.0 0.0 +dft:tabcd 45 52 60 0.19 0.19 0.20 0.19 0.19 0.20 3.34E-3 0.0 0.0 0.0 +dft:ebf 45 52 60 4.80E-2 5.05E-2 5.30E-2 4.89E-2 4.96E-2 5.12E-2 8.53E-4 0.0 0.0 0.0 +dft:excf 45 52 60 1.50E-2 1.70E-2 2.10E-2 1.71E-2 1.79E-2 1.89E-2 3.14E-4 0.0 0.0 0.0 +dft:diag 11 11 11 3.00E-3 3.00E-3 3.00E-3 2.81E-3 2.82E-3 2.82E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.08E-5 4.26E-5 4.60E-5 9.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 1.61E-3 1.61E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 5.13E-3 5.13E-3 5.14E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.91 0.91 0.91 0.92 0.92 0.92 0.18 0.0 0.0 0.0 +dft:dgemm 76 76 76 5.00E-3 5.00E-3 5.00E-3 4.77E-3 4.86E-3 4.89E-3 6.43E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 1.02E-2 1.30E-2 1.22E-2 1.22E-2 1.22E-2 1.22E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.34D-04s + + + Task times cpu: 1.1s wall: 1.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + csogga11-x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F T F F F 1.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17411,12 +24497,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + SOGGA11-X Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -17428,7 +24514,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17443,7 +24529,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17452,18 +24538,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X Correlation (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -17472,135 +24552,153 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 56.2 + Time prior to 1st pass: 56.2 - Time after variat. SCF: 676.1 - Time prior to 1st pass: 676.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7236.9910886234 -7.24D+03 7.80D-03 3.81D-01 678.6 - d= 0,ls=0.0,diis 2 -7236.9929448908 -1.86D-03 1.39D-03 7.67D-04 681.2 - d= 0,ls=0.0,diis 3 -7236.9930016958 -5.68D-05 2.70D-04 1.44D-05 683.7 - d= 0,ls=0.0,diis 4 -7236.9930036119 -1.92D-06 5.22D-05 6.26D-07 686.2 - d= 0,ls=0.0,diis 5 -7236.9930036818 -7.00D-08 2.17D-06 5.44D-10 688.7 + d= 0,ls=0.0,diis 1 -7236.9910877183 -7.24D+03 3.90D-03 9.53D-02 56.3 + 3.90D-03 9.53D-02 + d= 0,ls=0.0,diis 2 -7236.9929441825 -1.86D-03 6.94D-04 1.92D-04 56.5 + 6.94D-04 1.92D-04 + d= 0,ls=0.0,diis 3 -7236.9930017012 -5.75D-05 1.35D-04 3.60D-06 56.7 + 1.35D-04 3.60D-06 + d= 0,ls=0.0,diis 4 -7236.9930036117 -1.91D-06 2.61D-05 1.56D-07 56.9 + 2.61D-05 1.56D-07 + d= 0,ls=0.0,diis 5 -7236.9930036814 -6.98D-08 1.08D-06 1.36D-10 57.1 + 1.08D-06 1.36D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7236.993003681848 - One electron energy = -9932.711424840805 - Coulomb energy = 2880.390218491023 - Exchange-Corr. energy = -184.671797332067 + Total DFT energy = -7236.993003681408 + One electron energy = -9932.711421969499 + Coulomb energy = 2880.390215538802 + Exchange-Corr. energy = -184.671797250710 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000030755 - Total iterative time = 12.6s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-6.067850D+00 - MO Center= -3.7D-16, -1.6D-16, -1.4D-15, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-6.067850D+00 + MO Center= -1.6D-15, -1.6D-15, 7.1D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.131308 1 Xe pz 12 0.692324 1 Xe pz - 14 -0.373990 1 Xe py 11 -0.228870 1 Xe py - 9 -0.202603 1 Xe pz - - Vector 18 Occ=2.000000D+00 E=-6.067850D+00 - MO Center= -1.0D-16, 4.6D-17, -2.7D-16, r^2= 1.9D-01 + 15 0.949636 1 Xe pz 13 0.660008 1 Xe px + 12 0.581146 1 Xe pz 10 0.403904 1 Xe px + 14 0.286982 1 Xe py 11 0.175624 1 Xe py + 9 -0.170068 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-6.067850D+00 + MO Center= 8.4D-16, 2.7D-16, -1.0D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.119372 1 Xe py 11 0.685019 1 Xe py - 15 0.371121 1 Xe pz 12 0.227114 1 Xe pz - 8 -0.200465 1 Xe py 13 -0.170453 1 Xe px - - Vector 19 Occ=2.000000D+00 E=-2.826373D+00 - MO Center= -2.5D-16, 5.6D-17, 1.4D-16, r^2= 2.5D-01 + 13 0.693208 1 Xe px 15 -0.688047 1 Xe pz + 14 0.682520 1 Xe py 10 0.424220 1 Xe px + 12 -0.421062 1 Xe pz 11 0.417680 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.826373D+00 + MO Center= 4.9D-16, 1.7D-17, 5.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.589571 1 Xe dxy 23 -0.631980 1 Xe dxy - 33 0.535969 1 Xe dzz 31 -0.425091 1 Xe dyy - 27 -0.213090 1 Xe dzz 25 0.169007 1 Xe dyy - - Vector 20 Occ=2.000000D+00 E=-2.826373D+00 - MO Center= -1.1D-16, -3.8D-17, 1.5D-16, r^2= 2.5D-01 + 29 1.218427 1 Xe dxy 30 0.815929 1 Xe dxz + 33 0.614953 1 Xe dzz 23 -0.484421 1 Xe dxy + 31 -0.413911 1 Xe dyy 32 0.401257 1 Xe dyz + 24 -0.324396 1 Xe dxz 27 -0.244493 1 Xe dzz + 28 -0.201042 1 Xe dxx 25 0.164562 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.826373D+00 + MO Center= 2.0D-17, -1.1D-16, -9.3D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.968884 1 Xe dyy 29 0.815058 1 Xe dxy - 33 -0.532379 1 Xe dzz 28 -0.436506 1 Xe dxx - 25 -0.385208 1 Xe dyy 23 -0.324050 1 Xe dxy - 27 0.211663 1 Xe dzz 22 0.173545 1 Xe dxx - - Vector 21 Occ=2.000000D+00 E=-2.826373D+00 - MO Center= 3.3D-16, 5.2D-17, 4.9D-16, r^2= 2.5D-01 + 32 1.176209 1 Xe dyz 30 -0.938153 1 Xe dxz + 28 -0.590136 1 Xe dxx 31 0.470318 1 Xe dyy + 26 -0.467636 1 Xe dyz 24 0.372990 1 Xe dxz + 29 0.244739 1 Xe dxy 22 0.234626 1 Xe dxx + 25 -0.186989 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.826373D+00 + MO Center= 1.0D-15, 9.4D-16, -1.2D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.979132 1 Xe dxx 33 -0.768733 1 Xe dzz - 29 0.541888 1 Xe dxy 22 -0.389282 1 Xe dxx - 27 0.305632 1 Xe dzz 23 -0.215443 1 Xe dxy - 31 -0.210398 1 Xe dyy - - Vector 22 Occ=2.000000D+00 E=-2.826373D+00 - MO Center= 1.5D-16, 9.2D-17, -2.2D-16, r^2= 2.5D-01 + 29 0.865312 1 Xe dxy 33 -0.856583 1 Xe dzz + 30 0.601812 1 Xe dxz 31 0.594031 1 Xe dyy + 23 -0.344030 1 Xe dxy 27 0.340559 1 Xe dzz + 28 0.262551 1 Xe dxx 32 0.262877 1 Xe dyz + 24 -0.239268 1 Xe dxz 25 -0.236174 1 Xe dyy + + Vector 22 Occ=1.000000D+00 E=-2.826373D+00 + MO Center= 7.7D-16, 1.2D-15, -1.1D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.574781 1 Xe dxz 32 1.000623 1 Xe dyz - 24 -0.626100 1 Xe dxz 26 -0.397827 1 Xe dyz - - Vector 23 Occ=2.000000D+00 E=-2.826373D+00 - MO Center= -1.7D-17, 2.6D-17, 1.5D-16, r^2= 2.5D-01 + 28 0.840296 1 Xe dxx 32 0.839988 1 Xe dyz + 30 -0.651608 1 Xe dxz 31 -0.646772 1 Xe dyy + 22 -0.334084 1 Xe dxx 26 -0.333961 1 Xe dyz + 24 0.259066 1 Xe dxz 25 0.257143 1 Xe dyy + 29 0.192946 1 Xe dxy 33 -0.193524 1 Xe dzz + + Vector 23 Occ=1.000000D+00 E=-2.826373D+00 + MO Center= 1.5D-15, 1.3D-15, -1.4D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.576434 1 Xe dyz 30 -1.000500 1 Xe dxz - 26 -0.626757 1 Xe dyz 24 0.397778 1 Xe dxz - - Vector 24 Occ=2.000000D+00 E=-9.807835D-01 - MO Center= 1.9D-15, 9.7D-16, 1.9D-15, r^2= 1.2D+00 + 29 1.077345 1 Xe dxy 32 -1.082576 1 Xe dyz + 30 -1.076329 1 Xe dxz 23 -0.428330 1 Xe dxy + 26 0.430409 1 Xe dyz 24 0.427926 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-9.807836D-01 + MO Center= -6.3D-15, -6.9D-15, 7.7D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.688695 1 Xe s 4 0.522743 1 Xe s 6 -0.442635 1 Xe s 3 -0.273320 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-4.922682D-01 - MO Center= 9.5D-16, 1.0D-15, -6.3D-16, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-4.922682D-01 + MO Center= -7.9D-15, 3.1D-15, -1.6D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.741400 1 Xe py 16 0.467733 1 Xe px - 14 0.437020 1 Xe py 18 -0.377742 1 Xe pz - 13 0.275707 1 Xe px 15 -0.222661 1 Xe pz - 11 0.195852 1 Xe py 20 0.173476 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-4.922682D-01 - MO Center= 9.5D-16, -1.8D-15, -2.7D-16, r^2= 1.7D+00 + 17 -0.689059 1 Xe py 16 0.660000 1 Xe px + 14 -0.406168 1 Xe py 13 0.389039 1 Xe px + 11 -0.182026 1 Xe py 10 0.174349 1 Xe px + 20 -0.161229 1 Xe py 19 0.154430 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-4.922682D-01 + MO Center= 8.6D-17, 5.2D-15, -1.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.766635 1 Xe pz 17 0.526386 1 Xe py - 15 0.451895 1 Xe pz 14 0.310280 1 Xe py - 16 -0.215235 1 Xe px 12 0.202519 1 Xe pz - 21 0.179381 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-4.922682D-01 - MO Center= -1.1D-14, 2.0D-15, -4.5D-15, r^2= 1.7D+00 + 18 0.759242 1 Xe pz 15 0.447537 1 Xe pz + 16 0.432426 1 Xe px 17 0.384313 1 Xe py + 13 0.254895 1 Xe px 14 0.226534 1 Xe py + 12 0.200566 1 Xe pz 21 0.177651 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-4.922682D-01 + MO Center= -1.1D-13, -1.1D-13, 1.1D-13, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.803764 1 Xe px 13 0.473781 1 Xe px - 18 0.425111 1 Xe pz 17 -0.290484 1 Xe py - 15 0.250583 1 Xe pz 10 0.212327 1 Xe px - 19 0.188068 1 Xe px 14 -0.171227 1 Xe py - + 18 -0.577887 1 Xe pz 16 0.537164 1 Xe px + 17 0.537251 1 Xe py 15 -0.340637 1 Xe pz + 13 0.316633 1 Xe px 14 0.316684 1 Xe py + 12 -0.152658 1 Xe pz + Vector 28 Occ=0.000000D+00 E= 2.999301D-01 - MO Center= 8.8D-14, 3.1D-14, 8.8D-14, r^2= 4.2D+00 + MO Center= -3.5D-11, -3.5D-11, 3.5D-11, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.054660 1 Xe s 5 1.751696 1 Xe s @@ -17608,73 +24706,86 @@ set dft:direct F 39 -1.279494 1 Xe dzz 4 0.694201 1 Xe s 28 0.654163 1 Xe dxx 31 0.654163 1 Xe dyy 33 0.654163 1 Xe dzz 3 -0.386209 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 3.298752D-01 - MO Center= -8.3D-15, -5.0D-14, -4.8D-15, r^2= 5.0D+00 + MO Center= -2.0D-14, -1.8D-14, 1.9D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.331520 1 Xe py 17 -1.197879 1 Xe py - 14 -0.478975 1 Xe py 11 -0.203408 1 Xe py - + 21 1.079567 1 Xe pz 18 -0.971214 1 Xe pz + 20 0.700459 1 Xe py 17 -0.630156 1 Xe py + 15 -0.388342 1 Xe pz 19 0.379023 1 Xe px + 16 -0.340981 1 Xe px 14 -0.251970 1 Xe py + 12 -0.164919 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 3.298752D-01 - MO Center= -1.1D-14, -3.9D-15, 4.9D-15, r^2= 5.0D+00 + MO Center= -6.5D-15, -2.4D-14, 1.7D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.104048 1 Xe px 16 -0.993238 1 Xe px - 21 -0.761826 1 Xe pz 18 0.685363 1 Xe pz - 13 -0.397149 1 Xe px 15 0.274044 1 Xe pz - 10 -0.168658 1 Xe px - + 19 1.027693 1 Xe px 16 -0.924546 1 Xe px + 20 -0.842123 1 Xe py 17 0.757602 1 Xe py + 13 -0.369682 1 Xe px 14 0.302929 1 Xe py + 21 0.185587 1 Xe pz 18 -0.166960 1 Xe pz + 10 -0.156994 1 Xe px + Vector 31 Occ=0.000000D+00 E= 3.298752D-01 - MO Center= -6.0D-14, 1.7D-14, -8.6D-14, r^2= 5.0D+00 + MO Center= 3.5D-11, 3.5D-11, -3.5D-11, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.097559 1 Xe pz 18 -0.987400 1 Xe pz - 19 0.754172 1 Xe px 16 -0.678478 1 Xe px - 15 -0.394814 1 Xe pz 13 -0.271291 1 Xe px - 12 -0.167667 1 Xe pz 20 -0.162345 1 Xe py - + 19 0.774568 1 Xe px 20 0.774566 1 Xe py + 21 -0.774506 1 Xe pz 16 -0.696827 1 Xe px + 17 -0.696825 1 Xe py 18 0.696771 1 Xe pz + 13 -0.278628 1 Xe px 14 -0.278627 1 Xe py + 15 0.278606 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 4.404702D-01 - MO Center= 1.9D-15, -1.4D-15, -4.4D-16, r^2= 1.9D+00 + MO Center= 2.7D-15, -5.1D-15, -2.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.726354 1 Xe dxy 29 0.584050 1 Xe dxy - 38 0.454447 1 Xe dyz 23 -0.206504 1 Xe dxy - 36 0.188623 1 Xe dxz 32 0.153746 1 Xe dyz - + 36 1.237635 1 Xe dxz 35 0.775636 1 Xe dxy + 37 -0.556891 1 Xe dyy 38 -0.468521 1 Xe dyz + 30 0.418710 1 Xe dxz 39 0.351330 1 Xe dzz + 29 0.262409 1 Xe dxy 34 0.205561 1 Xe dxx + 31 -0.188404 1 Xe dyy 32 -0.158507 1 Xe dyz + Vector 33 Occ=0.000000D+00 E= 4.404702D-01 - MO Center= -6.4D-16, 4.2D-15, 9.5D-16, r^2= 1.9D+00 + MO Center= 9.2D-15, -3.8D-15, 5.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.755840 1 Xe dyz 32 0.594026 1 Xe dyz - 35 -0.440744 1 Xe dxy 26 -0.210031 1 Xe dyz - 36 -0.162791 1 Xe dxz - + 38 1.153542 1 Xe dyz 35 0.979119 1 Xe dxy + 34 -0.530661 1 Xe dxx 39 0.450127 1 Xe dzz + 32 0.390260 1 Xe dyz 29 0.331250 1 Xe dxy + 36 -0.183742 1 Xe dxz 28 -0.179530 1 Xe dxx + 33 0.152284 1 Xe dzz + Vector 34 Occ=0.000000D+00 E= 4.404702D-01 - MO Center= 4.9D-16, 6.3D-17, 1.5D-15, r^2= 1.9D+00 + MO Center= 1.7D-14, 1.8D-14, -1.8D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -0.914770 1 Xe dzz 34 0.878893 1 Xe dxx - 33 -0.309480 1 Xe dzz 28 0.297342 1 Xe dxx - 35 0.274812 1 Xe dxy - + 39 -0.872466 1 Xe dzz 35 0.815643 1 Xe dxy + 37 0.543680 1 Xe dyy 36 0.474276 1 Xe dxz + 34 0.328785 1 Xe dxx 33 -0.295168 1 Xe dzz + 38 0.290714 1 Xe dyz 29 0.275944 1 Xe dxy + 31 0.183935 1 Xe dyy 30 0.160454 1 Xe dxz + Vector 35 Occ=0.000000D+00 E= 4.404702D-01 - MO Center= -1.7D-15, -2.8D-16, 1.2D-16, r^2= 1.9D+00 + MO Center= 1.8D-14, 1.4D-14, -1.4D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.799153 1 Xe dxz 30 0.608679 1 Xe dxz - 35 -0.231918 1 Xe dxy 24 -0.215212 1 Xe dxz - + 34 0.818236 1 Xe dxx 38 0.741672 1 Xe dyz + 37 -0.699467 1 Xe dyy 36 -0.628000 1 Xe dxz + 28 0.276821 1 Xe dxx 32 0.250918 1 Xe dyz + 31 -0.236640 1 Xe dyy 30 -0.212461 1 Xe dxz + Vector 36 Occ=0.000000D+00 E= 4.404702D-01 - MO Center= -9.6D-16, -2.1D-16, -9.9D-16, r^2= 1.9D+00 + MO Center= 2.3D-14, 2.6D-14, -2.4D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.048777 1 Xe dyy 34 -0.553633 1 Xe dxx - 39 -0.495144 1 Xe dzz 31 0.354816 1 Xe dyy - 28 -0.187302 1 Xe dxx 33 -0.167514 1 Xe dzz - + 36 -1.058146 1 Xe dxz 38 -1.058174 1 Xe dyz + 35 1.031815 1 Xe dxy 30 -0.357986 1 Xe dxz + 32 -0.357996 1 Xe dyz 29 0.349078 1 Xe dxy + Vector 37 Occ=0.000000D+00 E= 1.384172D+00 - MO Center= -1.0D-17, -1.7D-16, -3.8D-17, r^2= 2.7D+00 + MO Center= 4.3D-13, 4.3D-13, -4.3D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.798216 1 Xe s 34 -2.771097 1 Xe dxx @@ -17682,22 +24793,351 @@ set dft:direct F 28 1.676846 1 Xe dxx 31 1.676846 1 Xe dyy 33 1.676846 1 Xe dzz 4 1.571596 1 Xe s 5 -1.538465 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-6.067850D+00 + MO Center= -1.4D-15, -1.1D-15, 1.1D-15, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.902531 1 Xe py 13 -0.763446 1 Xe px + 11 0.552320 1 Xe py 10 -0.467204 1 Xe px + 8 -0.161632 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-6.067850D+00 + MO Center= 1.0D-15, 1.2D-15, -1.5D-15, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.697040 1 Xe py 13 0.691861 1 Xe px + 15 -0.674716 1 Xe pz 11 0.426566 1 Xe py + 10 0.423396 1 Xe px 12 -0.412904 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.826373D+00 + MO Center= 1.3D-16, -4.8D-16, -3.6D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.214212 1 Xe dxy 32 0.837856 1 Xe dyz + 33 0.611896 1 Xe dzz 23 -0.482745 1 Xe dxy + 28 -0.422392 1 Xe dxx 30 0.370579 1 Xe dxz + 26 -0.333114 1 Xe dyz 27 -0.243277 1 Xe dzz + 31 -0.189504 1 Xe dyy 22 0.167934 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.826373D+00 + MO Center= -1.8D-16, 9.5D-17, -8.5D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.186174 1 Xe dxz 32 -0.918217 1 Xe dyz + 31 -0.595787 1 Xe dyy 24 -0.471598 1 Xe dxz + 28 0.459431 1 Xe dxx 26 0.365064 1 Xe dyz + 29 0.267828 1 Xe dxy 25 0.236873 1 Xe dyy + 22 -0.182660 1 Xe dxx + + Vector 21 Occ=1.000000D+00 E=-2.826373D+00 + MO Center= 1.1D-15, 1.0D-15, -5.3D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.893756 1 Xe dxy 33 -0.877863 1 Xe dzz + 28 0.444676 1 Xe dxx 32 0.440401 1 Xe dyz + 30 0.431637 1 Xe dxz 31 0.433188 1 Xe dyy + 23 -0.355339 1 Xe dxy 27 0.349020 1 Xe dzz + 22 -0.176794 1 Xe dxx 26 -0.175094 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.826373D+00 + MO Center= 1.2D-15, 1.1D-15, -1.1D-15, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -0.771001 1 Xe dxz 31 -0.764973 1 Xe dyy + 28 0.759250 1 Xe dxx 32 0.757179 1 Xe dyz + 24 0.306534 1 Xe dxz 25 0.304137 1 Xe dyy + 22 -0.301862 1 Xe dxx 26 -0.301039 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.826373D+00 + MO Center= 1.1D-15, 1.2D-15, -1.3D-15, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.085693 1 Xe dyz 30 -1.079832 1 Xe dxz + 29 1.070641 1 Xe dxy 26 0.431649 1 Xe dyz + 24 0.429318 1 Xe dxz 23 -0.425664 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-9.807836D-01 + MO Center= -9.7D-15, -7.4D-15, 7.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.688695 1 Xe s 4 0.522743 1 Xe s + 6 -0.442635 1 Xe s 3 -0.273320 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.922682D-01 + MO Center= -2.0D-15, -7.7D-15, 3.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.724960 1 Xe px 17 -0.613908 1 Xe py + 13 0.427330 1 Xe px 14 -0.361870 1 Xe py + 10 0.191510 1 Xe px 19 0.169630 1 Xe px + 11 -0.162174 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-4.922682D-01 + MO Center= 1.8D-15, 7.8D-15, 1.7D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.816984 1 Xe pz 15 0.481573 1 Xe pz + 17 0.423509 1 Xe py 16 0.253603 1 Xe px + 14 0.249639 1 Xe py 12 0.215819 1 Xe pz + 21 0.191162 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-4.922682D-01 + MO Center= -1.1D-13, -1.2D-13, 9.3D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.595730 1 Xe py 16 0.566794 1 Xe px + 18 -0.484755 1 Xe pz 14 0.351155 1 Xe py + 13 0.334098 1 Xe px 15 -0.285740 1 Xe pz + 11 0.157371 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.999301D-01 + MO Center= -3.5D-11, -3.5D-11, 3.5D-11, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.054660 1 Xe s 5 1.751696 1 Xe s + 34 -1.279494 1 Xe dxx 37 -1.279494 1 Xe dyy + 39 -1.279494 1 Xe dzz 4 0.694201 1 Xe s + 28 0.654163 1 Xe dxx 31 0.654163 1 Xe dyy + 33 0.654163 1 Xe dzz 3 -0.386209 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.298752D-01 + MO Center= 5.4D-15, -3.7D-14, 2.0D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.004734 1 Xe px 16 -0.903891 1 Xe px + 20 -0.880207 1 Xe py 17 0.791863 1 Xe py + 13 -0.361423 1 Xe px 14 0.316629 1 Xe py + 10 -0.153487 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 3.298752D-01 + MO Center= -7.0D-15, -9.6D-16, 5.3D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.088298 1 Xe pz 18 -0.979068 1 Xe pz + 20 0.651966 1 Xe py 17 -0.586530 1 Xe py + 19 0.436252 1 Xe px 15 -0.391483 1 Xe pz + 16 -0.392467 1 Xe px 14 -0.234526 1 Xe py + 12 -0.166252 1 Xe pz 13 -0.156929 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.298752D-01 + MO Center= 3.5D-11, 3.5D-11, -3.5D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.774572 1 Xe px 20 0.774560 1 Xe py + 21 -0.774508 1 Xe pz 16 -0.696830 1 Xe px + 17 -0.696819 1 Xe py 18 0.696773 1 Xe pz + 13 -0.278629 1 Xe px 14 -0.278625 1 Xe py + 15 0.278606 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 4.404702D-01 + MO Center= -2.5D-15, 1.3D-14, 9.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.236888 1 Xe dxy 38 0.799673 1 Xe dyz + 39 0.554324 1 Xe dzz 36 0.430328 1 Xe dxz + 29 0.418457 1 Xe dxy 34 -0.361006 1 Xe dxx + 32 0.270541 1 Xe dyz 37 -0.193318 1 Xe dyy + 33 0.187536 1 Xe dzz + + Vector 33 Occ=0.000000D+00 E= 4.404702D-01 + MO Center= 8.5D-16, -1.8D-15, -1.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.172065 1 Xe dxz 38 -0.960371 1 Xe dyz + 37 -0.531278 1 Xe dyy 34 0.435430 1 Xe dxx + 30 0.396527 1 Xe dxz 32 -0.324907 1 Xe dyz + 35 0.215317 1 Xe dxy 31 -0.179739 1 Xe dyy + + Vector 34 Occ=0.000000D+00 E= 4.404702D-01 + MO Center= 2.2D-14, 2.2D-14, -2.2D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.885255 1 Xe dzz 35 0.810057 1 Xe dxy + 37 0.473035 1 Xe dyy 34 0.412220 1 Xe dxx + 36 0.409368 1 Xe dxz 38 0.354952 1 Xe dyz + 33 -0.299495 1 Xe dzz 29 0.274054 1 Xe dxy + 31 0.160035 1 Xe dyy + + Vector 35 Occ=0.000000D+00 E= 4.404702D-01 + MO Center= 2.2D-14, 2.1D-14, -2.0D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.782073 1 Xe dxx 37 -0.746931 1 Xe dyy + 38 0.720844 1 Xe dyz 36 -0.665520 1 Xe dxz + 28 0.264587 1 Xe dxx 31 -0.252698 1 Xe dyy + 32 0.243872 1 Xe dyz 30 -0.225155 1 Xe dxz + + Vector 36 Occ=0.000000D+00 E= 4.404702D-01 + MO Center= 2.5D-14, 2.4D-14, -2.2D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.065399 1 Xe dxz 38 -1.047425 1 Xe dyz + 35 1.035205 1 Xe dxy 30 -0.360440 1 Xe dxz + 32 -0.354359 1 Xe dyz 29 0.350225 1 Xe dxy + + Vector 37 Occ=0.000000D+00 E= 1.384172D+00 + MO Center= 4.3D-13, 4.3D-13, -4.3D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.798216 1 Xe s 34 -2.771097 1 Xe dxx + 37 -2.771097 1 Xe dyy 39 -2.771097 1 Xe dzz + 28 1.676846 1 Xe dxx 31 1.676846 1 Xe dyy + 33 1.676846 1 Xe dzz 4 1.571596 1 Xe s + 5 -1.538465 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.5s wall: 14.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 5 6 7 8 9 11 + overlap 1.000 1.000 0.789 0.658 0.699 1.000 0.994 0.996 0.997 0.996 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 13 14 15 17 16 18 19 20 + overlap 0.995 0.783 0.783 0.998 1.000 0.997 0.997 1.000 0.916 0.916 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 30 29 + overlap 0.974 0.974 1.000 1.000 0.987 0.980 0.993 1.000 0.998 0.998 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 33 32 34 35 36 37 38 39 + overlap 1.000 0.879 0.879 0.995 0.995 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.54E-4 2.56E-4 2.57E-4 5.15E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.91 0.91 0.92 0.92 0.92 0.92 0.18 0.0 0.0 0.0 +dft:xcrho 40 52 70 0.13 0.14 0.15 0.13 0.14 0.15 2.07E-3 0.0 0.0 0.0 +dft:tabcd 40 52 68 0.19 0.19 0.20 0.19 0.19 0.20 2.97E-3 0.0 0.0 0.0 +dft:ebf 40 52 70 4.90E-2 4.97E-2 5.10E-2 4.90E-2 4.98E-2 5.14E-2 7.35E-4 0.0 0.0 0.0 +dft:excf 40 52 68 1.60E-2 1.75E-2 2.00E-2 1.70E-2 1.78E-2 1.89E-2 2.78E-4 0.0 0.0 0.0 +dft:diag 11 11 11 4.00E-3 4.00E-3 4.00E-3 2.84E-3 2.84E-3 2.84E-3 2.59E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 1.00E-3 1.00E-3 1.00E-3 4.10E-5 4.76E-5 5.29E-5 1.06E-5 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.60E-3 1.60E-3 1.60E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 5.00E-3 6.00E-3 5.11E-3 5.11E-3 5.11E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.91 0.92 0.92 0.92 0.92 0.92 0.18 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.50E-3 3.00E-3 4.76E-3 4.84E-3 4.88E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 1.00E-2 1.20E-2 1.29E-2 1.29E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.34D-04s + + + Task times cpu: 1.1s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17715,12 +25155,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + TPSS03 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -17732,7 +25172,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17747,7 +25187,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17756,18 +25196,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 TPSS Correlation (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -17776,223 +25210,541 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 57.3 + Time prior to 1st pass: 57.3 - Time after variat. SCF: 690.6 - Time prior to 1st pass: 690.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.1816821234 -7.23D+03 5.56D-03 8.18D-03 693.1 - d= 0,ls=0.0,diis 2 -7234.1828133725 -1.13D-03 8.66D-04 4.70D-04 695.7 - d= 0,ls=0.0,diis 3 -7234.1828452994 -3.19D-05 1.98D-04 5.24D-06 698.3 - d= 0,ls=0.0,diis 4 -7234.1828462252 -9.26D-07 1.62D-05 6.59D-08 700.9 - d= 0,ls=0.0,diis 5 -7234.1828462357 -1.05D-08 1.72D-06 3.70D-10 703.4 + d= 0,ls=0.0,diis 1 -7234.1816821229 -7.23D+03 2.78D-03 2.04D-03 57.5 + 2.78D-03 2.04D-03 + d= 0,ls=0.0,diis 2 -7234.1828133720 -1.13D-03 4.33D-04 1.18D-04 57.8 + 4.33D-04 1.18D-04 + d= 0,ls=0.0,diis 3 -7234.1828452989 -3.19D-05 9.89D-05 1.31D-06 58.0 + 9.89D-05 1.31D-06 + d= 0,ls=0.0,diis 4 -7234.1828462248 -9.26D-07 8.12D-06 1.65D-08 58.2 + 8.12D-06 1.65D-08 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.182846235727 - One electron energy = -9932.335133716546 - Coulomb energy = 2879.993619418588 - Exchange-Corr. energy = -181.841331937769 + Total DFT energy = -7234.182846224759 + One electron energy = -9932.335044804810 + Coulomb energy = 2879.993524488102 + Exchange-Corr. energy = -181.841325908051 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 54.000000031775 + Numeric. integr. density = 54.000000031785 - Total iterative time = 12.9s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-6.062534D+00 - MO Center= -7.8D-17, 1.2D-16, 6.1D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-6.062531D+00 + MO Center= -7.7D-13, -7.7D-13, 7.3D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.151533 1 Xe pz 12 0.705146 1 Xe pz - 14 0.301381 1 Xe py 9 -0.206445 1 Xe pz - 11 0.184552 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-6.062534D+00 - MO Center= -2.0D-16, 8.1D-17, -1.7D-16, r^2= 1.9D-01 + 15 1.190926 1 Xe pz 12 0.729269 1 Xe pz + 9 -0.213507 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-6.062531D+00 + MO Center= 5.5D-13, 5.5D-13, -1.7D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.189851 1 Xe px 10 0.728611 1 Xe px - 7 -0.213315 1 Xe px - - Vector 19 Occ=2.000000D+00 E=-2.826701D+00 - MO Center= -1.7D-16, -7.0D-17, 1.9D-17, r^2= 2.5D-01 + 13 0.842337 1 Xe px 14 0.841889 1 Xe py + 10 0.515809 1 Xe px 11 0.515534 1 Xe py + 7 -0.151013 1 Xe px 8 -0.150932 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.826697D+00 + MO Center= 9.5D-17, 1.4D-15, -2.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.854596 1 Xe dxy 23 -0.737695 1 Xe dxy - 32 -0.222781 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.826701D+00 - MO Center= -1.5D-17, 5.0D-16, -4.3D-16, r^2= 2.5D-01 + 29 0.970617 1 Xe dxy 33 0.921422 1 Xe dzz + 28 -0.460589 1 Xe dxx 31 -0.460833 1 Xe dyy + 23 -0.386078 1 Xe dxy 27 -0.366510 1 Xe dzz + 22 0.183207 1 Xe dxx 25 0.183304 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.826697D+00 + MO Center= 3.5D-17, -3.5D-17, 1.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.849347 1 Xe dyz 26 -0.735607 1 Xe dyz - 29 0.221086 1 Xe dxy - - Vector 21 Occ=2.000000D+00 E=-2.826701D+00 - MO Center= 4.1D-17, -3.8D-18, 1.9D-16, r^2= 2.5D-01 + 30 1.320955 1 Xe dxz 32 -1.320693 1 Xe dyz + 24 -0.525431 1 Xe dxz 26 0.525327 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.826697D+00 + MO Center= 1.1D-12, 1.1D-12, -1.2D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.863530 1 Xe dxz 24 -0.741249 1 Xe dxz - - Vector 22 Occ=2.000000D+00 E=-2.826701D+00 - MO Center= 1.1D-16, -3.3D-16, -3.8D-17, r^2= 2.5D-01 + 28 0.934023 1 Xe dxx 31 -0.934013 1 Xe dyy + 22 -0.371522 1 Xe dxx 25 0.371518 1 Xe dyy + + Vector 22 Occ=1.000000D+00 E=-2.826697D+00 + MO Center= 1.1D-12, 1.1D-12, 3.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.000946 1 Xe dyy 28 -0.847953 1 Xe dxx - 25 -0.398142 1 Xe dyy 22 0.337287 1 Xe dxx - 33 -0.152993 1 Xe dzz - - Vector 23 Occ=2.000000D+00 E=-2.826701D+00 - MO Center= 7.2D-17, 1.7D-16, 2.8D-16, r^2= 2.5D-01 + 30 1.320769 1 Xe dxz 32 1.321031 1 Xe dyz + 24 -0.525357 1 Xe dxz 26 -0.525461 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.826697D+00 + MO Center= 1.4D-12, 1.4D-12, -2.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.067109 1 Xe dzz 28 -0.665620 1 Xe dxx - 27 -0.424460 1 Xe dzz 31 -0.401489 1 Xe dyy - 22 0.264761 1 Xe dxx 25 0.159699 1 Xe dyy - - Vector 24 Occ=2.000000D+00 E=-9.856843D-01 - MO Center= 1.6D-15, -8.1D-16, -3.1D-15, r^2= 1.2D+00 + 29 1.596042 1 Xe dxy 23 -0.634851 1 Xe dxy + 33 -0.560418 1 Xe dzz 28 0.280393 1 Xe dxx + 31 0.280025 1 Xe dyy 27 0.222915 1 Xe dzz + + Vector 24 Occ=1.000000D+00 E=-9.856844D-01 + MO Center= 4.9D-11, 4.9D-11, -4.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.693144 1 Xe s 4 0.517511 1 Xe s - 6 -0.465493 1 Xe s 3 -0.274388 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-4.958027D-01 - MO Center= -3.5D-16, 1.5D-15, -3.3D-16, r^2= 1.7D+00 + 5 0.693154 1 Xe s 4 0.517514 1 Xe s + 6 -0.465476 1 Xe s 3 -0.274390 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.958000D-01 + MO Center= -9.5D-11, -9.5D-11, -2.4D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.950059 1 Xe py 14 0.561440 1 Xe py - 11 0.251878 1 Xe py 20 0.226750 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-4.958027D-01 - MO Center= 4.1D-16, -1.4D-16, 1.9D-15, r^2= 1.7D+00 + 16 0.672600 1 Xe px 17 0.672630 1 Xe py + 13 0.397475 1 Xe px 14 0.397493 1 Xe py + 10 0.178319 1 Xe px 11 0.178327 1 Xe py + 19 0.160530 1 Xe px 20 0.160538 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-4.958000D-01 + MO Center= 6.7D-13, 6.8D-13, 1.0D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.950093 1 Xe pz 15 0.561461 1 Xe pz - 12 0.251887 1 Xe pz 21 0.226759 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-4.958027D-01 - MO Center= -1.9D-15, -1.7D-15, -7.5D-18, r^2= 1.7D+00 + 18 0.951221 1 Xe pz 15 0.562127 1 Xe pz + 12 0.252186 1 Xe pz 21 0.227029 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-4.958000D-01 + MO Center= 2.8D-13, 2.9D-13, -1.1D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.951173 1 Xe px 13 0.562099 1 Xe px - 10 0.252174 1 Xe px 19 0.227016 1 Xe px - - Vector 28 Occ=0.000000D+00 E= 2.798173D-01 - MO Center= 5.5D-14, 4.6D-15, -2.1D-13, r^2= 4.3D+00 + 16 0.672630 1 Xe px 17 -0.672600 1 Xe py + 13 0.397493 1 Xe px 14 -0.397475 1 Xe py + 10 0.178327 1 Xe px 11 -0.178319 1 Xe py + 19 0.160538 1 Xe px 20 -0.160530 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.798168D-01 + MO Center= 1.6D-09, 1.6D-09, -4.5D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.132091 1 Xe s 5 1.720085 1 Xe s + 6 5.132093 1 Xe s 5 1.720081 1 Xe s 34 -1.318144 1 Xe dxx 37 -1.318144 1 Xe dyy - 39 -1.318144 1 Xe dzz 4 0.747148 1 Xe s - 28 0.692600 1 Xe dxx 31 0.692600 1 Xe dyy - 33 0.692600 1 Xe dzz 3 -0.387041 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 3.218554D-01 - MO Center= -3.7D-14, -6.2D-15, 2.2D-13, r^2= 5.0D+00 + 39 -1.318144 1 Xe dzz 4 0.747146 1 Xe s + 28 0.692601 1 Xe dxx 31 0.692601 1 Xe dyy + 33 0.692601 1 Xe dzz 3 -0.387039 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.218558D-01 + MO Center= -1.5D-09, -1.5D-09, -9.2D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.318610 1 Xe pz 18 -1.189388 1 Xe pz - 15 -0.476609 1 Xe pz 19 -0.238288 1 Xe px - 16 0.214936 1 Xe px 12 -0.202623 1 Xe pz - - Vector 30 Occ=0.000000D+00 E= 3.218554D-01 - MO Center= -2.4D-14, 8.9D-15, 3.9D-16, r^2= 5.0D+00 + 19 0.948240 1 Xe px 20 0.948131 1 Xe py + 16 -0.855315 1 Xe px 17 -0.855216 1 Xe py + 13 -0.342740 1 Xe px 14 -0.342700 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 3.218558D-01 + MO Center= -8.5D-12, -8.5D-12, 6.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.319146 1 Xe px 16 -1.189871 1 Xe px - 13 -0.476803 1 Xe px 21 0.239381 1 Xe pz - 18 -0.215922 1 Xe pz 10 -0.202705 1 Xe px - - Vector 31 Occ=0.000000D+00 E= 3.218554D-01 - MO Center= -3.1D-15, 3.3D-15, -2.6D-15, r^2= 5.0D+00 + 21 1.340937 1 Xe pz 18 -1.209528 1 Xe pz + 15 -0.484680 1 Xe pz 12 -0.206054 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 3.218558D-01 + MO Center= -8.2D-12, -8.4D-12, -5.6D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.339721 1 Xe py 17 -1.208429 1 Xe py - 14 -0.484239 1 Xe py 11 -0.205866 1 Xe py - - Vector 32 Occ=0.000000D+00 E= 4.401688D-01 - MO Center= 1.0D-16, -4.0D-15, 4.1D-15, r^2= 1.9D+00 + 19 0.948131 1 Xe px 20 -0.948240 1 Xe py + 16 -0.855216 1 Xe px 17 0.855315 1 Xe py + 13 -0.342700 1 Xe px 14 0.342740 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.401709D-01 + MO Center= 1.2D-14, -1.2D-14, 2.0D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.800250 1 Xe dyz 32 0.610299 1 Xe dyz - 26 -0.215929 1 Xe dyz 35 0.190610 1 Xe dxy - - Vector 33 Occ=0.000000D+00 E= 4.401688D-01 - MO Center= 8.9D-15, -1.1D-15, -3.9D-15, r^2= 1.9D+00 + 36 1.283047 1 Xe dxz 38 -1.283316 1 Xe dyz + 30 0.434963 1 Xe dxz 32 -0.435055 1 Xe dyz + 24 -0.153894 1 Xe dxz 26 0.153926 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 4.401709D-01 + MO Center= 1.5D-14, -9.8D-15, -1.5D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.021386 1 Xe dxx 37 -0.523055 1 Xe dyy - 39 -0.498331 1 Xe dzz 35 -0.401460 1 Xe dxy - 28 0.346258 1 Xe dxx 31 -0.177320 1 Xe dyy - 33 -0.168938 1 Xe dzz - - Vector 34 Occ=0.000000D+00 E= 4.401688D-01 - MO Center= -7.1D-16, -5.0D-15, -6.6D-15, r^2= 1.9D+00 + 35 0.950768 1 Xe dxy 39 0.892403 1 Xe dzz + 34 -0.446499 1 Xe dxx 37 -0.445903 1 Xe dyy + 29 0.322318 1 Xe dxy 33 0.302532 1 Xe dzz + 28 -0.151367 1 Xe dxx 31 -0.151165 1 Xe dyy + + Vector 34 Occ=0.000000D+00 E= 4.401709D-01 + MO Center= 7.7D-12, 7.7D-12, -3.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 -0.849734 1 Xe dyy 35 0.790690 1 Xe dxy - 39 0.747465 1 Xe dzz 36 0.311183 1 Xe dxz - 31 -0.288067 1 Xe dyy 29 0.268050 1 Xe dxy - 33 0.253396 1 Xe dzz - - Vector 35 Occ=0.000000D+00 E= 4.401688D-01 - MO Center= -1.4D-15, -2.2D-17, 3.2D-15, r^2= 1.9D+00 + 34 0.908756 1 Xe dxx 37 -0.909058 1 Xe dyy + 28 0.308076 1 Xe dxx 31 -0.308178 1 Xe dyy + + Vector 35 Occ=0.000000D+00 E= 4.401709D-01 + MO Center= 7.5D-12, 7.5D-12, 3.7D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.425356 1 Xe dxy 36 0.576758 1 Xe dxz - 39 -0.537128 1 Xe dzz 29 0.483207 1 Xe dxy - 37 0.322337 1 Xe dyy 38 -0.251150 1 Xe dyz - 34 0.214790 1 Xe dxx 30 0.195525 1 Xe dxz - 33 -0.182091 1 Xe dzz 23 -0.170963 1 Xe dxy - - Vector 36 Occ=0.000000D+00 E= 4.401688D-01 - MO Center= 2.5D-15, -3.8D-16, 9.3D-16, r^2= 1.9D+00 + 36 1.285527 1 Xe dxz 38 1.285251 1 Xe dyz + 30 0.435804 1 Xe dxz 32 0.435711 1 Xe dyz + 24 -0.154191 1 Xe dxz 26 -0.154158 1 Xe dyz + + Vector 36 Occ=0.000000D+00 E= 4.401709D-01 + MO Center= 7.7D-12, 7.7D-12, 4.2D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.688757 1 Xe dxz 35 -0.670908 1 Xe dxy - 30 0.572502 1 Xe dxz 29 -0.227443 1 Xe dxy - 24 -0.202556 1 Xe dxz - - Vector 37 Occ=0.000000D+00 E= 1.368095D+00 - MO Center= -8.4D-17, -1.3D-16, 6.0D-16, r^2= 2.7D+00 + 35 1.548342 1 Xe dxy 39 -0.549875 1 Xe dzz + 29 0.524901 1 Xe dxy 34 0.274980 1 Xe dxx + 37 0.274895 1 Xe dyy 23 -0.185715 1 Xe dxy + 33 -0.186412 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.368096D+00 + MO Center= -1.1D-11, -1.1D-11, -8.4D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.735559 1 Xe s 34 -2.755771 1 Xe dxx 37 -2.755771 1 Xe dyy 39 -2.755771 1 Xe dzz 28 1.669691 1 Xe dxx 31 1.669691 1 Xe dyy - 33 1.669691 1 Xe dzz 4 1.566209 1 Xe s - 5 -1.557887 1 Xe s + 33 1.669691 1 Xe dzz 4 1.566210 1 Xe s + 5 -1.557886 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-6.062531D+00 + MO Center= -7.7D-13, -7.7D-13, 2.1D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.190897 1 Xe pz 12 0.729251 1 Xe pz + 9 -0.213502 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-6.062531D+00 + MO Center= 5.5D-13, 5.5D-13, 1.3D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.842264 1 Xe px 14 0.841961 1 Xe py + 10 0.515764 1 Xe px 11 0.515579 1 Xe py + 7 -0.151000 1 Xe px 8 -0.150945 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.826697D+00 + MO Center= 4.2D-16, 1.1D-15, -3.2D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.970910 1 Xe dxy 33 0.921337 1 Xe dzz + 28 -0.460575 1 Xe dxx 31 -0.460762 1 Xe dyy + 23 -0.386195 1 Xe dxy 27 -0.366477 1 Xe dzz + 22 0.183201 1 Xe dxx 25 0.183276 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.826697D+00 + MO Center= 1.8D-16, -1.8D-16, -4.8D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.321083 1 Xe dxz 32 -1.320604 1 Xe dyz + 24 -0.525482 1 Xe dxz 26 0.525291 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.826697D+00 + MO Center= 1.1D-12, 1.1D-12, -3.0D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.934029 1 Xe dxx 31 -0.934006 1 Xe dyy + 22 -0.371525 1 Xe dxx 25 0.371516 1 Xe dyy + + Vector 22 Occ=1.000000D+00 E=-2.826697D+00 + MO Center= 1.1D-12, 1.1D-12, -1.7D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.320661 1 Xe dxz 32 1.321140 1 Xe dyz + 24 -0.525314 1 Xe dxz 26 -0.525505 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.826697D+00 + MO Center= 1.4D-12, 1.4D-12, -9.6D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.595872 1 Xe dxy 23 -0.634784 1 Xe dxy + 33 -0.560579 1 Xe dzz 28 0.280405 1 Xe dxx + 31 0.280175 1 Xe dyy 27 0.222979 1 Xe dzz + + Vector 24 Occ=1.000000D+00 E=-9.856844D-01 + MO Center= 4.9D-11, 4.9D-11, -2.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.693154 1 Xe s 4 0.517514 1 Xe s + 6 -0.465476 1 Xe s 3 -0.274390 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.958000D-01 + MO Center= -9.5D-11, -9.5D-11, 1.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.672609 1 Xe px 17 0.672621 1 Xe py + 13 0.397481 1 Xe px 14 0.397488 1 Xe py + 10 0.178321 1 Xe px 11 0.178324 1 Xe py + 19 0.160533 1 Xe px 20 0.160535 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-4.958000D-01 + MO Center= 6.7D-13, 6.8D-13, -8.5D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.951221 1 Xe pz 15 0.562127 1 Xe pz + 12 0.252186 1 Xe pz 21 0.227029 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-4.958000D-01 + MO Center= 2.9D-13, 2.9D-13, -1.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.672621 1 Xe px 17 -0.672609 1 Xe py + 13 0.397488 1 Xe px 14 -0.397481 1 Xe py + 10 0.178324 1 Xe px 11 -0.178321 1 Xe py + 19 0.160535 1 Xe px 20 -0.160533 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.798168D-01 + MO Center= 1.6D-09, 1.6D-09, 2.6D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.132093 1 Xe s 5 1.720081 1 Xe s + 34 -1.318144 1 Xe dxx 37 -1.318144 1 Xe dyy + 39 -1.318144 1 Xe dzz 4 0.747146 1 Xe s + 28 0.692601 1 Xe dxx 31 0.692601 1 Xe dyy + 33 0.692601 1 Xe dzz 3 -0.387039 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.218558D-01 + MO Center= -1.5D-09, -1.5D-09, -3.6D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.948242 1 Xe px 20 0.948129 1 Xe py + 16 -0.855316 1 Xe px 17 -0.855214 1 Xe py + 13 -0.342741 1 Xe px 14 -0.342700 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 3.218558D-01 + MO Center= -8.5D-12, -8.5D-12, -1.4D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.340937 1 Xe pz 18 -1.209528 1 Xe pz + 15 -0.484680 1 Xe pz 12 -0.206054 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 3.218558D-01 + MO Center= -8.2D-12, -8.4D-12, 2.4D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.948129 1 Xe px 20 -0.948242 1 Xe py + 16 -0.855214 1 Xe px 17 0.855316 1 Xe py + 13 -0.342700 1 Xe px 14 0.342741 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.401709D-01 + MO Center= 9.7D-15, -9.7D-15, 1.4D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.284415 1 Xe dxz 38 -1.284380 1 Xe dyz + 30 0.435427 1 Xe dxz 32 -0.435415 1 Xe dyz + 24 -0.154058 1 Xe dxz 26 0.154054 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 4.401709D-01 + MO Center= 3.6D-15, 2.4D-15, 2.0D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.951934 1 Xe dxy 39 0.893155 1 Xe dzz + 34 -0.446482 1 Xe dxx 37 -0.446673 1 Xe dyy + 29 0.322713 1 Xe dxy 33 0.302787 1 Xe dzz + 28 -0.151361 1 Xe dxx 31 -0.151426 1 Xe dyy + + Vector 34 Occ=0.000000D+00 E= 4.401709D-01 + MO Center= 7.7D-12, 7.7D-12, -2.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.909017 1 Xe dxx 37 -0.908797 1 Xe dyy + 28 0.308164 1 Xe dxx 31 -0.308090 1 Xe dyy + + Vector 35 Occ=0.000000D+00 E= 4.401709D-01 + MO Center= 7.5D-12, 7.5D-12, -1.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.285372 1 Xe dxz 38 1.285405 1 Xe dyz + 30 0.435752 1 Xe dxz 32 0.435763 1 Xe dyz + 24 -0.154173 1 Xe dxz 26 -0.154177 1 Xe dyz + + Vector 36 Occ=0.000000D+00 E= 4.401709D-01 + MO Center= 7.7D-12, 7.7D-12, -7.5D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.548181 1 Xe dxy 39 -0.550026 1 Xe dzz + 29 0.524846 1 Xe dxy 34 0.274816 1 Xe dxx + 37 0.275210 1 Xe dyy 23 -0.185695 1 Xe dxy + 33 -0.186463 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.368096D+00 + MO Center= -1.1D-11, -1.1D-11, -7.5D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.735559 1 Xe s 34 -2.755771 1 Xe dxx + 37 -2.755771 1 Xe dyy 39 -2.755771 1 Xe dzz + 28 1.669691 1 Xe dxx 31 1.669691 1 Xe dyy + 33 1.669691 1 Xe dzz 4 1.566210 1 Xe s + 5 -1.557886 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.7s wall: 14.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 10 + overlap 1.000 1.000 0.837 0.837 1.000 1.000 0.999 0.999 1.000 0.779 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 0.779 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 1.00E-3 1.00E-3 1.00E-3 2.12E-4 2.13E-4 2.15E-4 5.38E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 4 4 4 0.92 0.93 0.93 0.93 0.93 0.93 0.23 0.0 0.0 0.0 +dft:xcrho 32 41 52 0.24 0.25 0.26 0.25 0.25 0.26 5.01E-3 0.0 0.0 0.0 +dft:tabcd 32 41 52 0.15 0.16 0.17 0.16 0.16 0.17 3.26E-3 0.0 0.0 0.0 +dft:ebf 32 41 52 3.40E-2 3.72E-2 4.10E-2 3.86E-2 3.98E-2 4.23E-2 8.13E-4 0.0 0.0 0.0 +dft:excf 32 41 52 5.20E-2 5.75E-2 6.50E-2 5.43E-2 5.79E-2 6.15E-2 1.18E-3 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 7.50E-4 1.00E-3 2.35E-3 2.36E-3 2.36E-3 2.62E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.29E-5 3.46E-5 3.79E-5 9.48E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 1.00E-3 1.00E-3 1.00E-3 1.30E-3 1.30E-3 1.30E-3 1.63E-4 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.75E-3 3.00E-3 4.13E-3 4.13E-3 4.13E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 4 4 4 0.93 0.93 0.93 0.94 0.94 0.94 0.23 0.0 0.0 0.0 +dft:dgemm 61 61 61 3.00E-3 4.50E-3 5.00E-3 3.88E-3 3.96E-3 3.99E-3 6.55E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.25E-3 1.00E-2 1.20E-2 1.20E-2 1.20E-2 1.20E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.66D+02 + with a timing overhead of 1.06D-04s + + + Task times cpu: 1.2s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm05 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F T F F F 1.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -18010,12 +25762,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M05 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -18027,7 +25779,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18042,7 +25794,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18051,18 +25803,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M05 Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -18071,125 +25817,138 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 58.4 + Time prior to 1st pass: 58.4 - Time after variat. SCF: 705.3 - Time prior to 1st pass: 705.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.7276048344 -7.23D+03 4.42D-03 1.19D-02 707.8 - d= 0,ls=0.0,diis 2 -7234.7285066349 -9.02D-04 9.03D-04 4.27D-04 710.3 - d= 0,ls=0.0,diis 3 -7234.7285364487 -2.98D-05 1.71D-04 6.84D-06 712.8 - d= 0,ls=0.0,diis 4 -7234.7285376874 -1.24D-06 1.72D-05 1.04D-07 715.4 - d= 0,ls=0.0,diis 5 -7234.7285377043 -1.69D-08 1.71D-06 1.63D-10 717.9 + d= 0,ls=0.0,diis 1 -7234.7276047080 -7.23D+03 2.21D-03 2.98D-03 58.7 + 2.21D-03 2.98D-03 + d= 0,ls=0.0,diis 2 -7234.7285065271 -9.02D-04 4.52D-04 1.07D-04 58.9 + 4.52D-04 1.07D-04 + d= 0,ls=0.0,diis 3 -7234.7285364487 -2.99D-05 8.54D-05 1.71D-06 59.1 + 8.54D-05 1.71D-06 + d= 0,ls=0.0,diis 4 -7234.7285376869 -1.24D-06 8.62D-06 2.61D-08 59.4 + 8.62D-06 2.61D-08 + d= 0,ls=0.0,diis 5 -7234.7285377038 -1.69D-08 8.55D-07 4.08D-11 59.6 + 8.55D-07 4.08D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.728537704319 - One electron energy = -9932.193144505065 - Coulomb energy = 2879.851785699761 - Exchange-Corr. energy = -182.387178899015 + Total DFT energy = -7234.728537703785 + One electron energy = -9932.193144672607 + Coulomb energy = 2879.851785874217 + Exchange-Corr. energy = -182.387178905394 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000032942 - Total iterative time = 12.6s + Total iterative time = 1.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-6.078534D+00 - MO Center= -6.9D-16, -2.2D-17, -4.3D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-6.078534D+00 + MO Center= 4.2D-16, 1.6D-17, -1.9D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.181764 1 Xe px 10 0.723248 1 Xe px - 7 -0.211704 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-6.078534D+00 - MO Center= -3.6D-17, 5.7D-16, -4.1D-16, r^2= 1.9D-01 + 13 1.186165 1 Xe px 10 0.725941 1 Xe px + 7 -0.212493 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-6.078534D+00 + MO Center= 2.5D-16, -5.8D-16, 5.0D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.181449 1 Xe py 11 0.723055 1 Xe py - 8 -0.211648 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.837945D+00 - MO Center= -3.3D-16, -1.6D-17, 4.0D-16, r^2= 2.5D-01 + 15 1.138642 1 Xe pz 12 0.696857 1 Xe pz + 14 -0.337025 1 Xe py 11 -0.206262 1 Xe py + 9 -0.203979 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.837945D+00 + MO Center= -3.4D-16, -9.9D-17, 2.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.865879 1 Xe dxz 24 -0.741605 1 Xe dxz - - Vector 20 Occ=2.000000D+00 E=-2.837945D+00 - MO Center= -5.7D-17, -7.4D-17, 2.8D-18, r^2= 2.5D-01 + 28 1.071442 1 Xe dxx 33 -0.627438 1 Xe dzz + 31 -0.444004 1 Xe dyy 22 -0.425851 1 Xe dxx + 27 0.249379 1 Xe dzz 25 0.176472 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.837945D+00 + MO Center= -3.7D-17, 3.4D-16, 1.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.865383 1 Xe dxy 23 -0.741408 1 Xe dxy - - Vector 21 Occ=2.000000D+00 E=-2.837945D+00 - MO Center= 4.2D-19, 4.1D-16, 4.6D-16, r^2= 2.5D-01 + 31 0.963033 1 Xe dyy 33 -0.869580 1 Xe dzz + 25 -0.382764 1 Xe dyy 27 0.345620 1 Xe dzz + 30 0.212831 1 Xe dxz 32 -0.204045 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.837945D+00 + MO Center= 2.5D-16, 4.9D-17, -3.0D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.862671 1 Xe dyz 26 -0.740330 1 Xe dyz - - Vector 22 Occ=2.000000D+00 E=-2.837945D+00 - MO Center= 4.2D-17, -1.2D-16, -1.1D-16, r^2= 2.5D-01 + 29 1.799962 1 Xe dxy 23 -0.715406 1 Xe dxy + 30 0.436944 1 Xe dxz 32 -0.234930 1 Xe dyz + 24 -0.173666 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.837945D+00 + MO Center= -1.7D-16, -4.4D-17, 6.4D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.060914 1 Xe dyy 33 -0.700796 1 Xe dzz - 25 -0.421667 1 Xe dyy 28 -0.360118 1 Xe dxx - 27 0.278536 1 Xe dzz - - Vector 23 Occ=2.000000D+00 E=-2.837945D+00 - MO Center= 4.8D-16, -1.6D-16, 1.2D-16, r^2= 2.5D-01 + 30 1.803704 1 Xe dxz 24 -0.716894 1 Xe dxz + 29 -0.410549 1 Xe dxy 23 0.163175 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.837945D+00 + MO Center= 8.5D-18, 5.2D-16, 6.6D-19, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.017059 1 Xe dxx 33 -0.820507 1 Xe dzz - 22 -0.404236 1 Xe dxx 27 0.326116 1 Xe dzz - 31 -0.196551 1 Xe dyy - - Vector 24 Occ=2.000000D+00 E=-9.790251D-01 - MO Center= -1.6D-15, -4.7D-15, 4.3D-16, r^2= 1.2D+00 + 32 1.835090 1 Xe dyz 26 -0.729368 1 Xe dyz + 29 0.241041 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-9.790251D-01 + MO Center= -3.8D-16, 6.7D-16, 4.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.685720 1 Xe s 4 0.511892 1 Xe s 6 -0.480016 1 Xe s 3 -0.271927 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-4.899290D-01 - MO Center= -1.3D-15, -7.5D-16, -2.2D-15, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-4.899290D-01 + MO Center= 1.7D-15, -4.0D-15, -3.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.798048 1 Xe py 14 0.471383 1 Xe py - 18 -0.397007 1 Xe pz 16 -0.321333 1 Xe px - 15 -0.234500 1 Xe pz 11 0.211306 1 Xe py - 20 0.194688 1 Xe py 13 -0.189802 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-4.899290D-01 - MO Center= 3.5D-15, 7.0D-15, 2.2D-15, r^2= 1.7D+00 + 18 0.814772 1 Xe pz 15 0.481261 1 Xe pz + 17 0.469698 1 Xe py 14 0.277436 1 Xe py + 12 0.215735 1 Xe pz 21 0.198768 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-4.899290D-01 + MO Center= -4.4D-15, -7.8D-16, 3.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.830771 1 Xe pz 15 0.490711 1 Xe pz - 17 0.447571 1 Xe py 14 0.264367 1 Xe py - 12 0.219971 1 Xe pz 21 0.202671 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-4.899290D-01 - MO Center= 5.2D-16, -2.2D-15, -4.0D-15, r^2= 1.7D+00 + 17 0.821135 1 Xe py 14 0.485019 1 Xe py + 18 -0.455439 1 Xe pz 15 -0.269014 1 Xe pz + 11 0.217419 1 Xe py 20 0.200320 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-4.899290D-01 + MO Center= -3.0D-15, 1.6D-15, -1.6D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.887268 1 Xe px 13 0.524082 1 Xe px - 17 0.246068 1 Xe py 10 0.234930 1 Xe px - 18 -0.223508 1 Xe pz 19 0.216454 1 Xe px - + 16 0.931883 1 Xe px 13 0.550435 1 Xe px + 10 0.246743 1 Xe px 19 0.227338 1 Xe px + 18 0.162704 1 Xe pz + Vector 28 Occ=0.000000D+00 E= 2.840531D-01 - MO Center= 4.5D-14, -1.3D-13, -1.7D-13, r^2= 4.3D+00 + MO Center= -5.6D-14, -6.5D-14, 1.8D-13, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.141372 1 Xe s 5 1.723032 1 Xe s @@ -18197,80 +25956,77 @@ set dft:direct F 39 -1.323159 1 Xe dzz 4 0.743034 1 Xe s 28 0.691107 1 Xe dxx 31 0.691107 1 Xe dyy 33 0.691107 1 Xe dzz 3 -0.387277 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 3.339024D-01 - MO Center= -1.1D-13, 1.5D-15, 1.8D-13, r^2= 5.0D+00 + MO Center= 9.9D-15, 5.8D-15, 4.9D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.246005 1 Xe pz 18 -1.127194 1 Xe pz - 19 -0.461877 1 Xe px 15 -0.451533 1 Xe pz - 16 0.417836 1 Xe px 12 -0.191817 1 Xe pz - 20 0.174245 1 Xe py 13 0.167377 1 Xe px - 17 -0.157630 1 Xe py - + 20 1.244471 1 Xe py 17 -1.125806 1 Xe py + 21 0.482364 1 Xe pz 14 -0.450977 1 Xe py + 18 -0.436369 1 Xe pz 11 -0.191581 1 Xe py + 15 -0.174801 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 3.339024D-01 - MO Center= 5.9D-15, 1.1D-13, 2.4D-15, r^2= 5.0D+00 + MO Center= 2.6D-14, 5.3D-15, 4.1D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.326796 1 Xe py 17 -1.200282 1 Xe py - 14 -0.480811 1 Xe py 11 -0.204255 1 Xe py - 21 -0.189057 1 Xe pz 18 0.171030 1 Xe pz - + 19 1.315111 1 Xe px 16 -1.189711 1 Xe px + 13 -0.476576 1 Xe px 10 -0.202456 1 Xe px + 20 -0.194560 1 Xe py 17 0.176008 1 Xe py + 21 0.169853 1 Xe pz 18 -0.153657 1 Xe pz + Vector 31 Occ=0.000000D+00 E= 3.339024D-01 - MO Center= 2.4D-14, 2.7D-15, 1.3D-14, r^2= 5.0D+00 + MO Center= -2.5D-15, 3.6D-14, -1.6D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.258094 1 Xe px 16 -1.138130 1 Xe px - 13 -0.455914 1 Xe px 21 0.456014 1 Xe pz - 18 -0.412532 1 Xe pz 10 -0.193678 1 Xe px - 15 -0.165253 1 Xe pz - + 21 1.238828 1 Xe pz 18 -1.120702 1 Xe pz + 20 -0.457886 1 Xe py 15 -0.448932 1 Xe pz + 17 0.414225 1 Xe py 19 -0.227741 1 Xe px + 16 0.206025 1 Xe px 12 -0.190713 1 Xe pz + 14 0.165931 1 Xe py + Vector 32 Occ=0.000000D+00 E= 4.517831D-01 - MO Center= 2.8D-15, 2.7D-17, -5.2D-15, r^2= 1.9D+00 + MO Center= 2.2D-14, 4.1D-14, -3.3D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.930738 1 Xe dxy 36 -0.860470 1 Xe dxz - 39 0.664813 1 Xe dzz 37 -0.591267 1 Xe dyy - 38 0.322338 1 Xe dyz 29 0.314072 1 Xe dxy - 30 -0.290360 1 Xe dxz 33 0.224337 1 Xe dzz - 31 -0.199519 1 Xe dyy - + 38 1.500802 1 Xe dyz 36 0.960716 1 Xe dxz + 32 0.506436 1 Xe dyz 35 0.359354 1 Xe dxy + 30 0.324187 1 Xe dxz 26 -0.178963 1 Xe dyz + Vector 33 Occ=0.000000D+00 E= 4.517831D-01 - MO Center= 9.7D-16, 1.1D-16, 2.5D-15, r^2= 1.9D+00 + MO Center= -7.8D-15, -9.9D-15, 1.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.085987 1 Xe dxy 39 -0.716052 1 Xe dzz - 36 -0.665351 1 Xe dxz 37 0.540558 1 Xe dyy - 29 0.366459 1 Xe dxy 33 -0.241627 1 Xe dzz - 30 -0.224518 1 Xe dxz 31 0.182408 1 Xe dyy - 34 0.175494 1 Xe dxx - + 35 1.743469 1 Xe dxy 29 0.588322 1 Xe dxy + 38 -0.498739 1 Xe dyz 23 -0.207900 1 Xe dxy + 32 -0.168296 1 Xe dyz + Vector 34 Occ=0.000000D+00 E= 4.517831D-01 - MO Center= 1.0D-14, -1.4D-14, 7.6D-16, r^2= 1.9D+00 + MO Center= 1.5D-14, -7.4D-15, 5.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.143486 1 Xe dxz 35 1.057488 1 Xe dxy - 38 -0.908000 1 Xe dyz 30 0.385862 1 Xe dxz - 29 0.356842 1 Xe dxy 32 -0.306398 1 Xe dyz - + 36 1.537997 1 Xe dxz 38 -0.896317 1 Xe dyz + 30 0.518987 1 Xe dxz 35 -0.368409 1 Xe dxy + 32 -0.302456 1 Xe dyz 24 -0.183398 1 Xe dxz + Vector 35 Occ=0.000000D+00 E= 4.517831D-01 - MO Center= 6.6D-17, -5.7D-15, 2.0D-16, r^2= 1.9D+00 + MO Center= -1.0D-15, -2.3D-15, 1.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.032092 1 Xe dxx 37 -0.667733 1 Xe dyy - 39 -0.364359 1 Xe dzz 28 0.348273 1 Xe dxx - 31 -0.225322 1 Xe dyy - + 34 1.038129 1 Xe dxx 37 -0.652652 1 Xe dyy + 39 -0.385478 1 Xe dzz 28 0.350310 1 Xe dxx + 31 -0.220233 1 Xe dyy + Vector 36 Occ=0.000000D+00 E= 4.517831D-01 - MO Center= 1.9D-14, 3.6D-14, -2.9D-14, r^2= 1.9D+00 + MO Center= -2.2D-16, -1.3D-15, -1.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.537883 1 Xe dyz 36 0.901152 1 Xe dxz - 32 0.518949 1 Xe dyz 35 0.354458 1 Xe dxy - 30 0.304088 1 Xe dxz 26 -0.183385 1 Xe dyz - + 39 0.976177 1 Xe dzz 37 -0.821921 1 Xe dyy + 33 0.329405 1 Xe dzz 31 -0.277352 1 Xe dyy + 34 -0.154256 1 Xe dxx + Vector 37 Occ=0.000000D+00 E= 1.403731D+00 - MO Center= -5.8D-16, 2.0D-16, 1.6D-15, r^2= 2.7D+00 + MO Center= 5.8D-16, 6.5D-16, -1.5D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.715287 1 Xe s 34 -2.746885 1 Xe dxx @@ -18278,22 +26034,348 @@ set dft:direct F 28 1.648054 1 Xe dxx 31 1.648054 1 Xe dyy 33 1.648054 1 Xe dzz 5 -1.548183 1 Xe s 4 1.527693 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-6.078534D+00 + MO Center= 3.8D-17, 4.5D-16, -1.6D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.862052 1 Xe pz 13 0.804969 1 Xe px + 12 0.527582 1 Xe pz 10 0.492646 1 Xe px + 14 -0.170373 1 Xe py 9 -0.154430 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-6.078534D+00 + MO Center= -4.0D-16, -5.3D-16, -3.5D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.108557 1 Xe py 11 0.678445 1 Xe py + 13 0.406712 1 Xe px 10 0.248911 1 Xe px + 8 -0.198590 1 Xe py 15 -0.160690 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.837945D+00 + MO Center= -1.6D-16, 2.5D-16, -1.7D-15, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.983672 1 Xe dzz 30 0.555956 1 Xe dxz + 28 -0.545866 1 Xe dxx 32 -0.513961 1 Xe dyz + 31 -0.437807 1 Xe dyy 27 -0.390967 1 Xe dzz + 24 -0.220968 1 Xe dxz 22 0.216958 1 Xe dxx + 26 0.204277 1 Xe dyz 25 0.174009 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.837945D+00 + MO Center= 6.4D-17, 2.4D-16, 4.0D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.717928 1 Xe dyz 26 -0.682801 1 Xe dyz + 29 -0.554647 1 Xe dxy 30 0.250582 1 Xe dxz + 33 0.235794 1 Xe dzz 23 0.220448 1 Xe dxy + 28 -0.151752 1 Xe dxx + + Vector 21 Occ=1.000000D+00 E=-2.837945D+00 + MO Center= -8.1D-16, 1.2D-16, -3.0D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.240967 1 Xe dxz 29 -0.753152 1 Xe dxy + 28 0.656411 1 Xe dxx 24 -0.493230 1 Xe dxz + 31 -0.394590 1 Xe dyy 23 0.299345 1 Xe dxy + 32 -0.274940 1 Xe dyz 22 -0.260895 1 Xe dxx + 33 -0.261821 1 Xe dzz 25 0.156832 1 Xe dyy + + Vector 22 Occ=1.000000D+00 E=-2.837945D+00 + MO Center= -2.0D-16, 9.7D-17, 6.8D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.938006 1 Xe dxy 31 -0.842955 1 Xe dyy + 28 0.621597 1 Xe dxx 30 -0.456525 1 Xe dxz + 23 -0.372817 1 Xe dxy 25 0.335038 1 Xe dyy + 32 0.336009 1 Xe dyz 22 -0.247057 1 Xe dxx + 33 0.221358 1 Xe dzz 24 0.181449 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.837945D+00 + MO Center= 2.0D-17, -3.7D-17, 6.6D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.316445 1 Xe dxy 30 1.171661 1 Xe dxz + 23 -0.523229 1 Xe dxy 24 -0.465684 1 Xe dxz + 31 0.315197 1 Xe dyy 32 0.298590 1 Xe dyz + 28 -0.161571 1 Xe dxx 33 -0.153626 1 Xe dzz + + Vector 24 Occ=1.000000D+00 E=-9.790251D-01 + MO Center= -5.9D-16, 2.4D-16, 6.1D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.685720 1 Xe s 4 0.511892 1 Xe s + 6 -0.480016 1 Xe s 3 -0.271927 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.899290D-01 + MO Center= 1.6D-15, 3.0D-15, -1.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.684153 1 Xe py 18 -0.618386 1 Xe pz + 14 0.404108 1 Xe py 15 -0.365262 1 Xe pz + 16 -0.217449 1 Xe px 11 0.181149 1 Xe py + 20 0.166903 1 Xe py 12 -0.163736 1 Xe pz + 21 -0.150859 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-4.899290D-01 + MO Center= 2.1D-15, -1.8D-15, -2.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.715902 1 Xe pz 17 0.566434 1 Xe py + 15 0.422862 1 Xe pz 14 0.334576 1 Xe py + 16 -0.253745 1 Xe px 12 0.189556 1 Xe pz + 21 0.174648 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-4.899290D-01 + MO Center= -5.7D-15, -3.2D-15, 6.9D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.886612 1 Xe px 13 0.523694 1 Xe px + 17 0.329906 1 Xe py 10 0.234756 1 Xe px + 19 0.216293 1 Xe px 14 0.194865 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.840531D-01 + MO Center= -3.9D-14, -1.8D-14, -1.7D-13, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.141372 1 Xe s 5 1.723032 1 Xe s + 34 -1.323159 1 Xe dxx 37 -1.323159 1 Xe dyy + 39 -1.323159 1 Xe dzz 4 0.743034 1 Xe s + 28 0.691107 1 Xe dxx 31 0.691107 1 Xe dyy + 33 0.691107 1 Xe dzz 3 -0.387277 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.339024D-01 + MO Center= -4.5D-14, 1.0D-14, 2.4D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.069577 1 Xe px 16 -0.967589 1 Xe px + 21 -0.674785 1 Xe pz 18 0.610442 1 Xe pz + 20 -0.443722 1 Xe py 17 0.401412 1 Xe py + 13 -0.387598 1 Xe px 15 0.244532 1 Xe pz + 10 -0.164657 1 Xe px 14 0.160798 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 3.339024D-01 + MO Center= 7.1D-15, 2.3D-14, -8.5D-16, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.251774 1 Xe py 17 -1.132413 1 Xe py + 19 0.473231 1 Xe px 14 -0.453624 1 Xe py + 16 -0.428106 1 Xe px 11 -0.192706 1 Xe py + 13 -0.171491 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.339024D-01 + MO Center= 8.7D-14, -2.3D-14, 1.5D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.155660 1 Xe pz 18 -1.045464 1 Xe pz + 19 0.654429 1 Xe px 16 -0.592027 1 Xe px + 15 -0.418794 1 Xe pz 13 -0.237155 1 Xe px + 20 -0.179977 1 Xe py 12 -0.177909 1 Xe pz + 17 0.162816 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.517831D-01 + MO Center= -4.1D-15, 7.6D-15, 3.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.615454 1 Xe dxy 36 0.827859 1 Xe dxz + 29 0.545124 1 Xe dxy 30 0.279356 1 Xe dxz + 23 -0.192635 1 Xe dxy + + Vector 33 Occ=0.000000D+00 E= 4.517831D-01 + MO Center= 6.3D-16, -2.9D-16, 1.1D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.400238 1 Xe dyz 36 -1.063801 1 Xe dxz + 32 0.472501 1 Xe dyz 35 0.460657 1 Xe dxy + 30 -0.358973 1 Xe dxz 26 -0.166971 1 Xe dyz + 29 0.155446 1 Xe dxy + + Vector 34 Occ=0.000000D+00 E= 4.517831D-01 + MO Center= -4.4D-15, 1.8D-15, -6.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.219640 1 Xe dxz 38 1.155150 1 Xe dyz + 35 -0.694730 1 Xe dxy 30 0.411560 1 Xe dxz + 32 0.389798 1 Xe dyz 29 -0.234432 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 4.517831D-01 + MO Center= 5.2D-17, -1.1D-15, 4.0D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.034592 1 Xe dyy 34 -0.670107 1 Xe dxx + 39 -0.364485 1 Xe dzz 31 0.349116 1 Xe dyy + 28 -0.226123 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 4.517831D-01 + MO Center= 7.8D-16, -1.1D-16, 1.6D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.984208 1 Xe dzz 34 -0.807757 1 Xe dxx + 33 0.332115 1 Xe dzz 28 -0.272572 1 Xe dxx + 37 -0.176451 1 Xe dyy + + Vector 37 Occ=0.000000D+00 E= 1.403731D+00 + MO Center= 7.0D-17, 3.5D-16, 1.7D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.715287 1 Xe s 34 -2.746885 1 Xe dxx + 37 -2.746885 1 Xe dyy 39 -2.746885 1 Xe dzz + 28 1.648054 1 Xe dxx 31 1.648054 1 Xe dyy + 33 1.648054 1 Xe dzz 5 -1.548183 1 Xe s + 4 1.527693 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.4s wall: 14.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 8 7 9 13 + overlap 1.000 1.000 0.941 0.899 0.934 1.000 0.864 0.843 0.947 0.565 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 14 11 15 18 17 17 19 22 + overlap 0.811 0.700 0.655 0.795 1.000 0.838 0.737 0.675 0.597 0.695 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 23 21 20 24 26 25 27 28 30 29 + overlap 0.818 0.744 0.850 1.000 0.979 0.909 0.910 1.000 0.880 0.767 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 34 32 33 35 36 37 38 39 + overlap 0.760 0.804 0.869 0.926 0.745 0.745 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.53E-4 2.54E-4 2.56E-4 5.12E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:xcrho 35 51 65 0.31 0.32 0.32 0.31 0.32 0.32 4.98E-3 0.0 0.0 0.0 +dft:tabcd 35 51 65 0.19 0.20 0.22 0.20 0.21 0.22 3.36E-3 0.0 0.0 0.0 +dft:ebf 35 51 65 4.30E-2 4.70E-2 5.10E-2 4.84E-2 4.99E-2 5.11E-2 7.87E-4 0.0 0.0 0.0 +dft:excf 35 51 65 3.10E-2 3.52E-2 4.10E-2 3.30E-2 3.56E-2 3.85E-2 5.93E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.75E-3 3.00E-3 2.82E-3 2.82E-3 2.82E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.01E-5 4.25E-5 4.58E-5 9.16E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.61E-3 1.61E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 5.10E-3 5.11E-3 5.11E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:dgemm 76 76 76 6.00E-3 6.75E-3 7.00E-3 4.78E-3 4.87E-3 4.90E-3 6.45E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.50E-3 1.20E-2 1.23E-2 1.23E-2 1.24E-2 1.24E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.3 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.30D+02 + with a timing overhead of 1.32D-04s + + + Task times cpu: 1.3s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm05-2x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F T F F F 1.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -18311,12 +26393,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M05-2X Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -18328,7 +26410,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18343,7 +26425,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18352,18 +26434,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M05-2X Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -18372,235 +26448,551 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 59.8 + Time prior to 1st pass: 59.8 - Time after variat. SCF: 719.7 - Time prior to 1st pass: 719.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7235.2634133734 -7.24D+03 6.45D-03 1.46D-02 722.2 - d= 0,ls=0.0,diis 2 -7235.2649351803 -1.52D-03 7.42D-04 5.62D-04 724.7 - d= 0,ls=0.0,diis 3 -7235.2649740020 -3.88D-05 1.53D-04 4.29D-06 727.2 - d= 0,ls=0.0,diis 4 -7235.2649744085 -4.06D-07 1.48D-05 3.92D-08 729.7 - d= 0,ls=0.0,diis 5 -7235.2649744132 -4.76D-09 7.56D-07 2.10D-10 732.2 + d= 0,ls=0.0,diis 1 -7235.2634144592 -7.24D+03 3.22D-03 3.64D-03 60.0 + 3.22D-03 3.64D-03 + d= 0,ls=0.0,diis 2 -7235.2649360536 -1.52D-03 3.71D-04 1.41D-04 60.2 + 3.71D-04 1.41D-04 + d= 0,ls=0.0,diis 3 -7235.2649740036 -3.79D-05 7.67D-05 1.08D-06 60.5 + 7.67D-05 1.08D-06 + d= 0,ls=0.0,diis 4 -7235.2649744133 -4.10D-07 7.40D-06 9.86D-09 60.7 + 7.40D-06 9.86D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7235.264974413242 - One electron energy = -9932.612708395038 - Coulomb energy = 2880.277060008173 - Exchange-Corr. energy = -182.929326026377 + Total DFT energy = -7235.264974413314 + One electron energy = -9932.612147633674 + Coulomb energy = 2880.276485238220 + Exchange-Corr. energy = -182.929312017860 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 54.000000031504 + Numeric. integr. density = 54.000000031512 - Total iterative time = 12.5s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-6.056877D+00 - MO Center= 1.9D-17, -3.6D-16, -3.7D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-6.056882D+00 + MO Center= 3.0D-16, -5.7D-16, -5.1D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.869339 1 Xe px 14 -0.811449 1 Xe py - 10 0.532495 1 Xe px 11 -0.497035 1 Xe py - 7 -0.155894 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-6.056877D+00 - MO Center= -4.6D-17, 8.4D-17, 4.9D-16, r^2= 1.9D-01 + 14 0.815165 1 Xe py 13 0.775231 1 Xe px + 11 0.499311 1 Xe py 10 0.474851 1 Xe px + 15 0.389371 1 Xe pz 12 0.238501 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-6.056882D+00 + MO Center= -4.0D-17, -3.9D-16, 2.5D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.161680 1 Xe pz 12 0.711562 1 Xe pz - 13 0.212104 1 Xe px 9 -0.208318 1 Xe pz - 14 0.150325 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.827874D+00 - MO Center= -3.1D-16, 1.0D-16, 1.6D-16, r^2= 2.5D-01 + 15 1.124849 1 Xe pz 12 0.689001 1 Xe pz + 14 -0.292238 1 Xe py 13 -0.257680 1 Xe px + 9 -0.201713 1 Xe pz 11 -0.179004 1 Xe py + 10 -0.157836 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.827880D+00 + MO Center= -7.0D-17, 2.4D-17, 5.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.707082 1 Xe dxy 23 -0.679094 1 Xe dxy - 30 0.584578 1 Xe dxz 32 -0.481711 1 Xe dyz - 24 -0.232551 1 Xe dxz 26 0.191629 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.827874D+00 - MO Center= 3.6D-17, -6.5D-17, 1.7D-16, r^2= 2.5D-01 + 33 1.048278 1 Xe dzz 28 -0.741603 1 Xe dxx + 27 -0.417015 1 Xe dzz 31 -0.306676 1 Xe dyy + 22 0.295017 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.827880D+00 + MO Center= -3.2D-16, 2.5D-16, 9.5D-19, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.747763 1 Xe dxz 24 -0.695277 1 Xe dxz - 29 -0.467678 1 Xe dxy 32 0.463611 1 Xe dyz - 23 0.186047 1 Xe dxy 26 -0.184429 1 Xe dyz - - Vector 21 Occ=2.000000D+00 E=-2.827874D+00 - MO Center= -9.3D-18, 1.7D-16, 2.2D-17, r^2= 2.5D-01 + 31 1.032954 1 Xe dyy 28 -0.780885 1 Xe dxx + 25 -0.410919 1 Xe dyy 22 0.310644 1 Xe dxx + 33 -0.252069 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.827880D+00 + MO Center= -9.4D-17, -1.1D-16, 4.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.743818 1 Xe dyz 26 -0.693708 1 Xe dyz - 29 0.596068 1 Xe dxy 30 -0.303073 1 Xe dxz - 23 -0.237122 1 Xe dxy - - Vector 22 Occ=2.000000D+00 E=-2.827874D+00 - MO Center= 7.3D-17, 5.3D-17, 1.4D-16, r^2= 2.5D-01 + 32 1.435060 1 Xe dyz 30 1.195247 1 Xe dxz + 26 -0.570881 1 Xe dyz 24 -0.475481 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.827880D+00 + MO Center= 3.4D-16, 5.7D-17, -4.8D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.062247 1 Xe dzz 31 -0.691766 1 Xe dyy - 27 -0.422572 1 Xe dzz 28 -0.370482 1 Xe dxx - 25 0.275191 1 Xe dyy - - Vector 23 Occ=2.000000D+00 E=-2.827874D+00 - MO Center= 2.2D-16, -2.2D-16, -1.6D-17, r^2= 2.5D-01 + 29 1.197463 1 Xe dxy 30 -1.093289 1 Xe dxz + 32 0.922920 1 Xe dyz 23 -0.476363 1 Xe dxy + 24 0.434921 1 Xe dxz 26 -0.367147 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.827880D+00 + MO Center= 2.0D-16, 1.4D-16, -1.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.012574 1 Xe dxx 31 -0.827107 1 Xe dyy - 22 -0.402812 1 Xe dxx 25 0.329032 1 Xe dyy - 33 -0.185467 1 Xe dzz - - Vector 24 Occ=2.000000D+00 E=-9.905489D-01 - MO Center= -3.1D-15, 2.0D-17, -4.7D-15, r^2= 1.2D+00 + 29 1.430242 1 Xe dxy 30 0.929454 1 Xe dxz + 32 -0.759002 1 Xe dyz 23 -0.568964 1 Xe dxy + 24 -0.369746 1 Xe dxz 26 0.301939 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-9.905533D-01 + MO Center= -2.2D-16, -1.5D-15, -1.2D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.697132 1 Xe s 4 0.527694 1 Xe s - 6 -0.511390 1 Xe s 3 -0.276132 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-4.971487D-01 - MO Center= 5.8D-15, 1.1D-15, -3.2D-16, r^2= 1.7D+00 + 5 0.697138 1 Xe s 4 0.527695 1 Xe s + 6 -0.511387 1 Xe s 3 -0.276133 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.971509D-01 + MO Center= 7.3D-16, 2.1D-16, -1.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.903255 1 Xe px 13 0.534231 1 Xe px - 17 0.298856 1 Xe py 10 0.239808 1 Xe px - 19 0.214464 1 Xe px 14 0.176759 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-4.971487D-01 - MO Center= -3.2D-15, 8.3D-15, 1.7D-15, r^2= 1.7D+00 + 17 0.915441 1 Xe py 14 0.541439 1 Xe py + 11 0.243043 1 Xe py 20 0.217359 1 Xe py + 18 0.193523 1 Xe pz 16 0.176074 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-4.971509D-01 + MO Center= -6.3D-16, 1.4D-16, 1.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.740190 1 Xe py 18 0.555898 1 Xe pz - 14 0.437786 1 Xe py 15 0.328786 1 Xe pz - 16 -0.222676 1 Xe px 11 0.196515 1 Xe py - 20 0.175747 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-4.971487D-01 - MO Center= -3.7D-16, -8.5D-15, 1.6D-14, r^2= 1.7D+00 + 18 0.932173 1 Xe pz 15 0.551335 1 Xe pz + 12 0.247486 1 Xe pz 21 0.221332 1 Xe pz + 17 -0.191832 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-4.971509D-01 + MO Center= 1.7D-16, -9.6D-16, -1.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.772115 1 Xe pz 17 -0.518933 1 Xe py - 15 0.456668 1 Xe pz 14 -0.306924 1 Xe py - 12 0.204991 1 Xe pz 16 0.202570 1 Xe px - 21 0.183327 1 Xe pz - - Vector 28 Occ=0.000000D+00 E= 2.796772D-01 - MO Center= -2.4D-14, -2.8D-14, -4.5D-14, r^2= 4.2D+00 + 16 0.935278 1 Xe px 13 0.553171 1 Xe px + 10 0.248310 1 Xe px 19 0.222069 1 Xe px + 17 -0.177914 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.796740D-01 + MO Center= -2.9D-15, -1.8D-14, -1.3D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.022132 1 Xe s 5 1.747505 1 Xe s - 34 -1.265761 1 Xe dxx 37 -1.265761 1 Xe dyy - 39 -1.265761 1 Xe dzz 4 0.722663 1 Xe s + 6 5.022129 1 Xe s 5 1.747504 1 Xe s + 34 -1.265760 1 Xe dxx 37 -1.265760 1 Xe dyy + 39 -1.265760 1 Xe dzz 4 0.722663 1 Xe s 28 0.663417 1 Xe dxx 31 0.663417 1 Xe dyy - 33 0.663417 1 Xe dzz 3 -0.388999 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 3.312786D-01 - MO Center= 3.6D-15, -2.4D-15, -3.4D-16, r^2= 5.0D+00 + 33 0.663417 1 Xe dzz 3 -0.388998 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.312760D-01 + MO Center= -4.9D-14, 2.3D-14, 2.5D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.189677 1 Xe px 16 -1.072353 1 Xe px - 20 -0.602201 1 Xe py 17 0.542813 1 Xe py - 13 -0.430040 1 Xe px 14 0.217681 1 Xe py - 10 -0.182933 1 Xe px - - Vector 30 Occ=0.000000D+00 E= 3.312786D-01 - MO Center= 2.8D-14, 4.9D-14, 2.2D-14, r^2= 5.0D+00 + 20 1.197630 1 Xe py 17 -1.079523 1 Xe py + 19 -0.531605 1 Xe px 16 0.479180 1 Xe px + 14 -0.432915 1 Xe py 21 -0.285712 1 Xe pz + 18 0.257536 1 Xe pz 13 0.192163 1 Xe px + 11 -0.184156 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 3.312760D-01 + MO Center= 1.1D-14, 6.9D-15, 1.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.069540 1 Xe py 17 -0.964064 1 Xe py - 19 0.606024 1 Xe px 16 -0.546259 1 Xe px - 21 0.536072 1 Xe pz 18 -0.483205 1 Xe pz - 14 -0.386613 1 Xe py 13 -0.219063 1 Xe px - 15 -0.193777 1 Xe pz 11 -0.164460 1 Xe py - - Vector 31 Occ=0.000000D+00 E= 3.312786D-01 - MO Center= -4.5D-16, -1.6D-14, 3.8D-14, r^2= 5.0D+00 + 21 0.993307 1 Xe pz 18 -0.895350 1 Xe pz + 19 0.711545 1 Xe px 16 -0.641374 1 Xe px + 20 0.552809 1 Xe py 17 -0.498293 1 Xe py + 15 -0.359057 1 Xe pz 13 -0.257207 1 Xe px + 14 -0.199828 1 Xe py 12 -0.152738 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 3.312760D-01 + MO Center= 2.7D-15, 1.3D-14, -2.0D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.220903 1 Xe pz 18 -1.100500 1 Xe pz - 20 -0.540364 1 Xe py 17 0.487074 1 Xe py - 15 -0.441327 1 Xe pz 14 0.195328 1 Xe py - 12 -0.187734 1 Xe pz - - Vector 32 Occ=0.000000D+00 E= 4.457795D-01 - MO Center= -3.4D-15, -8.2D-16, -5.6D-16, r^2= 1.9D+00 + 19 1.004815 1 Xe px 16 -0.905723 1 Xe px + 21 -0.854554 1 Xe pz 18 0.770280 1 Xe pz + 13 -0.363217 1 Xe px 15 0.308901 1 Xe pz + 20 0.242152 1 Xe py 17 -0.218272 1 Xe py + 10 -0.154507 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 4.457767D-01 + MO Center= 3.8D-14, -2.4D-14, -2.3D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.749851 1 Xe dxy 29 0.594163 1 Xe dxy - 38 0.388626 1 Xe dyz 36 -0.275365 1 Xe dxz - 23 -0.210289 1 Xe dxy - - Vector 33 Occ=0.000000D+00 E= 4.457795D-01 - MO Center= 4.5D-15, -1.5D-15, -1.3D-14, r^2= 1.9D+00 + 35 1.475385 1 Xe dxy 38 -1.047258 1 Xe dyz + 29 0.500968 1 Xe dxy 32 -0.355597 1 Xe dyz + 23 -0.177305 1 Xe dxy 36 -0.175783 1 Xe dxz + + Vector 33 Occ=0.000000D+00 E= 4.457767D-01 + MO Center= 9.5D-16, 7.7D-16, 2.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.647727 1 Xe dyz 32 0.559486 1 Xe dyz - 35 -0.389525 1 Xe dxy 34 -0.369637 1 Xe dxx - 37 0.232659 1 Xe dyy 26 -0.198016 1 Xe dyz - - Vector 34 Occ=0.000000D+00 E= 4.457795D-01 - MO Center= 5.3D-16, 7.8D-15, -1.7D-15, r^2= 1.9D+00 + 38 1.480322 1 Xe dyz 35 1.017573 1 Xe dxy + 32 0.502644 1 Xe dyz 29 0.345517 1 Xe dxy + 36 -0.278572 1 Xe dxz 26 -0.177898 1 Xe dyz + + Vector 34 Occ=0.000000D+00 E= 4.457767D-01 + MO Center= -2.3D-15, -2.5D-16, -1.6D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.970735 1 Xe dyy 34 -0.700060 1 Xe dxx - 38 -0.529213 1 Xe dyz 31 0.329613 1 Xe dyy - 39 -0.270675 1 Xe dzz 28 -0.237706 1 Xe dxx - 32 -0.179694 1 Xe dyz - - Vector 35 Occ=0.000000D+00 E= 4.457795D-01 - MO Center= 8.8D-16, 5.4D-16, 1.6D-15, r^2= 1.9D+00 + 36 1.787711 1 Xe dxz 30 0.607018 1 Xe dxz + 35 0.303637 1 Xe dxy 24 -0.214839 1 Xe dxz + + Vector 35 Occ=0.000000D+00 E= 4.457767D-01 + MO Center= 6.3D-16, 9.3D-16, -2.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.786154 1 Xe dxz 30 0.606489 1 Xe dxz - 35 0.300387 1 Xe dxy 24 -0.214652 1 Xe dxz - - Vector 36 Occ=0.000000D+00 E= 4.457795D-01 - MO Center= -7.6D-15, -1.1D-14, -1.3D-14, r^2= 1.9D+00 + 34 1.035641 1 Xe dxx 37 -0.665090 1 Xe dyy + 39 -0.370551 1 Xe dzz 28 0.351652 1 Xe dxx + 31 -0.225831 1 Xe dyy + + Vector 36 Occ=0.000000D+00 E= 4.457767D-01 + MO Center= 6.8D-17, 6.4D-16, 2.9D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.001578 1 Xe dzz 34 -0.685245 1 Xe dxx - 38 -0.389556 1 Xe dyz 33 0.340086 1 Xe dzz - 37 -0.316333 1 Xe dyy 28 -0.232675 1 Xe dxx - - Vector 37 Occ=0.000000D+00 E= 1.372820D+00 - MO Center= -1.6D-16, 1.2D-16, -1.6D-16, r^2= 2.8D+00 + 39 0.981918 1 Xe dzz 37 -0.811866 1 Xe dyy + 33 0.333410 1 Xe dzz 31 -0.275669 1 Xe dyy + 34 -0.170052 1 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.372816D+00 + MO Center= 5.8D-17, 1.4D-16, 4.7D-17, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.812545 1 Xe s 34 -2.769861 1 Xe dxx + 6 5.812547 1 Xe s 34 -2.769861 1 Xe dxx 37 -2.769861 1 Xe dyy 39 -2.769861 1 Xe dzz - 28 1.644884 1 Xe dxx 31 1.644884 1 Xe dyy - 33 1.644884 1 Xe dzz 4 1.515995 1 Xe s - 5 -1.491063 1 Xe s + 28 1.644882 1 Xe dxx 31 1.644882 1 Xe dyy + 33 1.644882 1 Xe dzz 4 1.515991 1 Xe s + 5 -1.491058 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-6.056882D+00 + MO Center= -1.0D-15, -8.1D-16, -2.3D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.757978 1 Xe py 15 -0.747425 1 Xe pz + 13 -0.532834 1 Xe px 11 0.464283 1 Xe py + 12 -0.457819 1 Xe pz 10 -0.326376 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-6.056882D+00 + MO Center= -1.9D-17, -4.0D-16, 6.7D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.958186 1 Xe px 14 0.705627 1 Xe py + 10 0.586916 1 Xe px 11 0.432217 1 Xe py + 7 -0.171827 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.827880D+00 + MO Center= 5.5D-16, -6.4D-16, -3.3D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.976880 1 Xe dzz 28 -0.630448 1 Xe dxx + 29 0.578227 1 Xe dxy 27 -0.388613 1 Xe dzz + 32 0.364633 1 Xe dyz 31 -0.346433 1 Xe dyy + 30 -0.278359 1 Xe dxz 22 0.250798 1 Xe dxx + 23 -0.230025 1 Xe dxy + + Vector 20 Occ=1.000000D+00 E=-2.827880D+00 + MO Center= 3.8D-16, 1.4D-15, 4.7D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.018280 1 Xe dyy 28 -0.767312 1 Xe dxx + 25 -0.405082 1 Xe dyy 29 0.312686 1 Xe dxy + 22 0.305244 1 Xe dxx 33 -0.250968 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.827880D+00 + MO Center= 1.3D-15, -1.6D-17, 6.0D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.520479 1 Xe dxy 32 0.640031 1 Xe dyz + 23 -0.604862 1 Xe dxy 28 0.416582 1 Xe dxx + 30 -0.375537 1 Xe dxz 33 -0.370458 1 Xe dzz + 26 -0.254611 1 Xe dyz 22 -0.165720 1 Xe dxx + + Vector 22 Occ=1.000000D+00 E=-2.827880D+00 + MO Center= -1.1D-16, 6.1D-17, 2.3D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.671966 1 Xe dyz 29 -0.794912 1 Xe dxy + 26 -0.665125 1 Xe dyz 23 0.316224 1 Xe dxy + 30 -0.204471 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.827880D+00 + MO Center= 3.0D-16, 6.7D-17, -5.9D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.793723 1 Xe dxz 24 -0.713561 1 Xe dxz + 32 0.384152 1 Xe dyz 29 0.335375 1 Xe dxy + 26 -0.152820 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-9.905533D-01 + MO Center= 1.2D-16, -1.3D-15, -1.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.697138 1 Xe s 4 0.527695 1 Xe s + 6 -0.511387 1 Xe s 3 -0.276133 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.971509D-01 + MO Center= 4.6D-15, 1.9D-15, 1.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.950081 1 Xe py 14 0.561927 1 Xe py + 11 0.252240 1 Xe py 20 0.225584 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-4.971509D-01 + MO Center= 7.6D-16, 9.4D-16, 1.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.940266 1 Xe pz 15 0.556122 1 Xe pz + 12 0.249634 1 Xe pz 21 0.223253 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-4.971509D-01 + MO Center= -5.7D-16, 1.3D-15, -1.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.940337 1 Xe px 13 0.556164 1 Xe px + 10 0.249653 1 Xe px 19 0.223270 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 2.796740D-01 + MO Center= 5.5D-15, -1.1D-14, -1.2D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.022129 1 Xe s 5 1.747504 1 Xe s + 34 -1.265760 1 Xe dxx 37 -1.265760 1 Xe dyy + 39 -1.265760 1 Xe dzz 4 0.722663 1 Xe s + 28 0.663417 1 Xe dxx 31 0.663417 1 Xe dyy + 33 0.663417 1 Xe dzz 3 -0.388998 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.312760D-01 + MO Center= 2.2D-14, 5.7D-14, 2.4D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.249545 1 Xe pz 18 -1.126319 1 Xe pz + 15 -0.451681 1 Xe pz 20 0.382772 1 Xe py + 17 -0.345024 1 Xe py 19 0.301124 1 Xe px + 16 -0.271428 1 Xe px 12 -0.192139 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.312760D-01 + MO Center= -1.3D-14, 1.4D-14, -3.8D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.279181 1 Xe py 17 -1.153032 1 Xe py + 14 -0.462394 1 Xe py 21 -0.339679 1 Xe pz + 18 0.306181 1 Xe pz 19 -0.216489 1 Xe px + 11 -0.196696 1 Xe py 16 0.195140 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.312760D-01 + MO Center= -4.0D-15, 2.9D-14, 1.1D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.288802 1 Xe px 16 -1.161704 1 Xe px + 13 -0.465872 1 Xe px 21 -0.349010 1 Xe pz + 18 0.314591 1 Xe pz 10 -0.198175 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 4.457767D-01 + MO Center= -2.0D-14, -8.8D-14, -8.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.668533 1 Xe dxy 38 0.718602 1 Xe dyz + 29 0.566551 1 Xe dxy 32 0.244002 1 Xe dyz + 23 -0.200517 1 Xe dxy + + Vector 33 Occ=0.000000D+00 E= 4.457767D-01 + MO Center= 2.9D-16, 6.1D-17, -1.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.659269 1 Xe dyz 35 -0.721297 1 Xe dxy + 32 0.563405 1 Xe dyz 29 -0.244917 1 Xe dxy + 26 -0.199403 1 Xe dyz 36 -0.175980 1 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 4.457767D-01 + MO Center= 2.9D-15, 2.8D-16, 3.8D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.808155 1 Xe dxz 30 0.613959 1 Xe dxz + 24 -0.217296 1 Xe dxz 38 0.186675 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 4.457767D-01 + MO Center= 3.8D-16, 9.8D-16, -3.0D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.025833 1 Xe dxx 37 -0.704887 1 Xe dyy + 28 0.348322 1 Xe dxx 39 -0.320946 1 Xe dzz + 31 -0.239345 1 Xe dyy + + Vector 36 Occ=0.000000D+00 E= 4.457767D-01 + MO Center= 2.7D-16, -4.8D-15, -2.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.999231 1 Xe dzz 37 -0.777563 1 Xe dyy + 33 0.339289 1 Xe dzz 31 -0.264022 1 Xe dyy + 34 -0.221668 1 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.372816D+00 + MO Center= -3.3D-16, 4.6D-17, -9.1D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.812547 1 Xe s 34 -2.769861 1 Xe dxx + 37 -2.769861 1 Xe dyy 39 -2.769861 1 Xe dzz + 28 1.644882 1 Xe dxx 31 1.644882 1 Xe dyy + 33 1.644882 1 Xe dzz 4 1.515991 1 Xe s + 5 -1.491058 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.4s wall: 14.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 9 8 13 + overlap 1.000 1.000 0.987 0.964 0.955 1.000 0.628 0.716 0.881 0.754 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 10 12 11 15 17 18 16 19 20 + overlap 0.609 0.693 0.808 0.835 1.000 0.755 0.939 0.698 0.927 0.991 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 23 21 22 24 25 26 27 28 30 29 + overlap 0.771 0.825 0.745 1.000 0.957 0.954 0.981 1.000 0.970 0.927 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 33 32 34 35 36 37 38 39 + overlap 0.903 0.839 0.841 0.984 0.999 0.999 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 2.08E-4 2.11E-4 2.14E-4 5.35E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 4 4 4 0.90 0.90 0.90 0.90 0.90 0.90 0.23 0.0 0.0 0.0 +dft:xcrho 36 41 44 0.25 0.25 0.26 0.25 0.25 0.26 5.93E-3 0.0 0.0 0.0 +dft:tabcd 36 41 44 0.16 0.16 0.17 0.16 0.16 0.17 3.87E-3 0.0 0.0 0.0 +dft:ebf 36 41 44 3.50E-2 3.82E-2 4.00E-2 3.86E-2 3.99E-2 4.14E-2 9.41E-4 0.0 0.0 0.0 +dft:excf 36 41 44 2.40E-2 2.70E-2 3.10E-2 2.64E-2 2.84E-2 3.00E-2 6.81E-4 0.0 0.0 0.0 +dft:diag 9 9 9 1.00E-3 1.75E-3 2.00E-3 2.32E-3 2.32E-3 2.32E-3 2.58E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.17E-5 3.28E-5 3.50E-5 8.76E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 1.00E-3 1.00E-3 1.00E-3 1.28E-3 1.28E-3 1.28E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 4 4 4 4.00E-3 4.00E-3 4.00E-3 4.10E-3 4.10E-3 4.11E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 4 4 4 0.90 0.90 0.90 0.90 0.90 0.90 0.23 0.0 0.0 0.0 +dft:dgemm 61 61 61 3.00E-3 3.75E-3 4.00E-3 3.81E-3 3.89E-3 3.92E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.25E-3 1.30E-2 1.21E-2 1.21E-2 1.22E-2 1.22E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.66D+02 + with a timing overhead of 7.98D-05s + + + Task times cpu: 1.1s wall: 1.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm06 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F T F F F 1.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -18618,12 +27010,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M06 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -18635,7 +27027,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18650,7 +27042,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18659,18 +27051,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06 Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -18679,233 +27065,559 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 60.9 + Time prior to 1st pass: 60.9 - Time after variat. SCF: 734.1 - Time prior to 1st pass: 734.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7235.0153221651 -7.24D+03 5.58D-03 2.43D-02 736.7 - d= 0,ls=0.0,diis 2 -7235.0163060727 -9.84D-04 1.23D-03 4.27D-04 739.2 - d= 0,ls=0.0,diis 3 -7235.0163352905 -2.92D-05 1.19D-04 7.03D-06 741.8 - d= 0,ls=0.0,diis 4 -7235.0163359645 -6.74D-07 1.45D-05 6.82D-08 744.3 - d= 0,ls=0.0,diis 5 -7235.0163359711 -6.62D-09 1.15D-06 2.83D-10 746.9 + d= 0,ls=0.0,diis 1 -7235.0153221425 -7.24D+03 2.79D-03 6.07D-03 61.1 + 2.79D-03 6.07D-03 + d= 0,ls=0.0,diis 2 -7235.0163060522 -9.84D-04 6.14D-04 1.07D-04 61.4 + 6.14D-04 1.07D-04 + d= 0,ls=0.0,diis 3 -7235.0163352901 -2.92D-05 5.96D-05 1.76D-06 61.6 + 5.96D-05 1.76D-06 + d= 0,ls=0.0,diis 4 -7235.0163359640 -6.74D-07 7.27D-06 1.70D-08 61.8 + 7.27D-06 1.70D-08 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7235.016335971084 - One electron energy = -9932.120783723947 - Coulomb energy = 2879.779792556947 - Exchange-Corr. energy = -182.675344804083 + Total DFT energy = -7235.016335963961 + One electron energy = -9932.122461885960 + Coulomb energy = 2879.781516224955 + Exchange-Corr. energy = -182.675390302956 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000034500 - Total iterative time = 12.8s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-6.052919D+00 - MO Center= 5.8D-16, -3.9D-16, 7.2D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-6.052919D+00 + MO Center= 2.7D-16, -4.9D-16, 5.0D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.981595 1 Xe pz 13 0.676779 1 Xe px - 12 0.600400 1 Xe pz 10 0.413957 1 Xe px - 9 -0.175679 1 Xe pz - - Vector 18 Occ=2.000000D+00 E=-6.052919D+00 - MO Center= 2.8D-16, -3.9D-16, -1.7D-16, r^2= 1.9D-01 + 15 1.175024 1 Xe pz 12 0.718712 1 Xe pz + 9 -0.210297 1 Xe pz 13 0.195672 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-6.052919D+00 + MO Center= -5.3D-16, -4.2D-16, 1.0D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.184748 1 Xe py 11 0.724660 1 Xe py - 8 -0.212038 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.825037D+00 - MO Center= -3.1D-16, -6.2D-17, 2.1D-16, r^2= 2.5D-01 + 13 1.175421 1 Xe px 10 0.718955 1 Xe px + 7 -0.210369 1 Xe px 15 -0.197891 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.825037D+00 + MO Center= -2.2D-17, -2.4D-16, -6.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.575672 1 Xe dxy 32 -0.998375 1 Xe dyz - 23 -0.626046 1 Xe dxy 26 0.396674 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.825037D+00 - MO Center= -8.0D-17, 3.6D-16, -1.5D-16, r^2= 2.5D-01 + 33 -0.959301 1 Xe dzz 31 0.904292 1 Xe dyy + 27 0.381149 1 Xe dzz 25 -0.359293 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.825037D+00 + MO Center= 7.7D-17, 3.8D-17, 1.9D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.574708 1 Xe dyz 29 1.004189 1 Xe dxy - 26 -0.625662 1 Xe dyz 23 -0.398984 1 Xe dxy - - Vector 21 Occ=2.000000D+00 E=-2.825037D+00 - MO Center= 1.1D-16, -1.5D-16, 1.1D-16, r^2= 2.5D-01 + 28 1.077019 1 Xe dxx 31 -0.585861 1 Xe dyy + 33 -0.491159 1 Xe dzz 22 -0.427921 1 Xe dxx + 25 0.232774 1 Xe dyy 27 0.195147 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.825037D+00 + MO Center= -1.7D-16, -8.7D-18, -1.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.078311 1 Xe dxx 33 -0.547293 1 Xe dzz - 31 -0.531018 1 Xe dyy 22 -0.428434 1 Xe dxx - 27 0.217450 1 Xe dzz 25 0.210984 1 Xe dyy - - Vector 22 Occ=2.000000D+00 E=-2.825037D+00 - MO Center= -3.6D-16, 2.4D-17, -1.8D-17, r^2= 2.5D-01 + 29 1.343804 1 Xe dxy 32 1.034051 1 Xe dyz + 30 0.784382 1 Xe dxz 23 -0.533919 1 Xe dxy + 26 -0.410849 1 Xe dyz 24 -0.311650 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.825037D+00 + MO Center= 2.2D-16, -7.5D-17, 6.4D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.864866 1 Xe dxz 24 -0.740948 1 Xe dxz - - Vector 23 Occ=2.000000D+00 E=-2.825037D+00 - MO Center= -5.4D-20, 1.9D-16, -2.8D-16, r^2= 2.5D-01 + 30 1.537268 1 Xe dxz 29 -1.042781 1 Xe dxy + 24 -0.610787 1 Xe dxz 23 0.414317 1 Xe dxy + 32 0.194785 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.825037D+00 + MO Center= -2.8D-16, 4.4D-16, 3.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.939447 1 Xe dyy 33 -0.929955 1 Xe dzz - 25 -0.373261 1 Xe dyy 27 0.369489 1 Xe dzz - - Vector 24 Occ=2.000000D+00 E=-9.699452D-01 - MO Center= 2.9D-15, -3.5D-15, -1.8D-15, r^2= 1.2D+00 + 32 1.543166 1 Xe dyz 29 -0.770334 1 Xe dxy + 30 -0.716154 1 Xe dxz 26 -0.613130 1 Xe dyz + 23 0.306069 1 Xe dxy 24 0.284542 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-9.699480D-01 + MO Center= 1.2D-16, -1.7D-15, -7.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.711087 1 Xe s 6 -0.478612 1 Xe s - 4 0.469205 1 Xe s 3 -0.271065 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-4.890455D-01 - MO Center= 1.6D-15, -1.9D-15, 1.0D-15, r^2= 1.7D+00 + 5 0.711098 1 Xe s 6 -0.478603 1 Xe s + 4 0.469204 1 Xe s 3 -0.271067 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.890455D-01 + MO Center= 2.1D-15, 1.7D-15, 1.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.905574 1 Xe pz 15 0.534349 1 Xe pz - 12 0.239312 1 Xe pz 21 0.227244 1 Xe pz - 17 -0.213709 1 Xe py 16 0.150888 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-4.890455D-01 - MO Center= 1.4D-16, 4.0D-15, 1.4D-15, r^2= 1.7D+00 + 17 0.941428 1 Xe py 14 0.555506 1 Xe py + 11 0.248787 1 Xe py 20 0.236243 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-4.890455D-01 + MO Center= 3.1D-16, 2.8D-16, 4.3D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.906323 1 Xe py 14 0.534792 1 Xe py - 11 0.239510 1 Xe py 18 0.232799 1 Xe pz - 20 0.227432 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-4.890455D-01 - MO Center= 1.6D-15, 1.6D-15, 1.2D-15, r^2= 1.7D+00 + 18 0.765921 1 Xe pz 16 0.549355 1 Xe px + 15 0.451945 1 Xe pz 13 0.324157 1 Xe px + 12 0.202407 1 Xe pz 21 0.192202 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-4.890455D-01 + MO Center= -2.4D-15, -4.1D-16, 1.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.923499 1 Xe px 13 0.544926 1 Xe px - 10 0.244049 1 Xe px 19 0.231742 1 Xe px - - Vector 28 Occ=0.000000D+00 E= 2.447701D-01 - MO Center= 1.8D-14, -2.2D-14, -6.8D-14, r^2= 4.3D+00 + 16 0.765271 1 Xe px 18 -0.548377 1 Xe pz + 13 0.451562 1 Xe px 15 -0.323580 1 Xe pz + 10 0.202235 1 Xe px 19 0.192038 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 2.447677D-01 + MO Center= 9.7D-16, -1.3D-14, -1.3D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.268519 1 Xe s 5 1.691800 1 Xe s - 34 -1.382902 1 Xe dxx 37 -1.382902 1 Xe dyy - 39 -1.382902 1 Xe dzz 4 0.756911 1 Xe s + 6 5.268517 1 Xe s 5 1.691798 1 Xe s + 34 -1.382900 1 Xe dxx 37 -1.382900 1 Xe dyy + 39 -1.382900 1 Xe dzz 4 0.756908 1 Xe s 28 0.718812 1 Xe dxx 31 0.718812 1 Xe dyy - 33 0.718812 1 Xe dzz 3 -0.383004 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 2.929457D-01 - MO Center= 1.8D-14, -1.1D-16, 3.6D-15, r^2= 5.0D+00 + 33 0.718812 1 Xe dzz 3 -0.383003 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.929447D-01 + MO Center= -4.8D-15, 1.4D-14, 2.9D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.168285 1 Xe px 16 -1.060936 1 Xe px - 21 0.649027 1 Xe pz 18 -0.589390 1 Xe pz - 13 -0.424973 1 Xe px 15 -0.236089 1 Xe pz - 10 -0.180442 1 Xe px - - Vector 30 Occ=0.000000D+00 E= 2.929457D-01 - MO Center= -3.0D-14, -7.5D-15, 5.6D-14, r^2= 5.0D+00 + 20 1.247398 1 Xe py 17 -1.132781 1 Xe py + 21 0.475064 1 Xe pz 14 -0.453752 1 Xe py + 18 -0.431412 1 Xe pz 11 -0.192661 1 Xe py + 15 -0.172809 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.929447D-01 + MO Center= 7.1D-15, 5.3D-15, 7.8D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.160812 1 Xe pz 18 -1.054149 1 Xe pz - 19 -0.654735 1 Xe px 16 0.594574 1 Xe px - 15 -0.422255 1 Xe pz 13 0.238165 1 Xe px - 12 -0.179287 1 Xe pz - - Vector 31 Occ=0.000000D+00 E= 2.929457D-01 - MO Center= -3.6D-16, 3.0D-14, 3.0D-15, r^2= 5.0D+00 + 21 1.094901 1 Xe pz 18 -0.994295 1 Xe pz + 19 0.683732 1 Xe px 16 -0.620907 1 Xe px + 15 -0.398280 1 Xe pz 20 -0.356927 1 Xe py + 17 0.324130 1 Xe py 13 -0.248714 1 Xe px + 12 -0.169108 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 2.929447D-01 + MO Center= -2.4D-15, 4.2D-15, 5.9D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.329885 1 Xe py 17 -1.207686 1 Xe py - 14 -0.483756 1 Xe py 11 -0.205401 1 Xe py - 21 0.158033 1 Xe pz - - Vector 32 Occ=0.000000D+00 E= 4.327083D-01 - MO Center= -2.7D-15, -9.6D-16, 1.9D-15, r^2= 1.9D+00 + 19 1.146385 1 Xe px 16 -1.041049 1 Xe px + 21 -0.607619 1 Xe pz 18 0.551788 1 Xe pz + 13 -0.417008 1 Xe px 20 0.332107 1 Xe py + 17 -0.301591 1 Xe py 15 0.221027 1 Xe pz + 10 -0.177059 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 4.327074D-01 + MO Center= 4.4D-16, -1.4D-14, -4.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -0.787260 1 Xe dxz 37 -0.767235 1 Xe dyy - 34 0.737880 1 Xe dxx 38 -0.488415 1 Xe dyz - 35 0.422283 1 Xe dxy 30 -0.264780 1 Xe dxz - 31 -0.258046 1 Xe dyy 28 0.248173 1 Xe dxx - 32 -0.164269 1 Xe dyz - - Vector 33 Occ=0.000000D+00 E= 4.327083D-01 - MO Center= -4.1D-15, 8.4D-16, 9.8D-16, r^2= 1.9D+00 + 35 1.594931 1 Xe dxy 38 0.742110 1 Xe dyz + 29 0.536426 1 Xe dxy 36 0.458337 1 Xe dxz + 32 0.249595 1 Xe dyz 23 -0.189460 1 Xe dxy + 30 0.154153 1 Xe dxz + + Vector 33 Occ=0.000000D+00 E= 4.327074D-01 + MO Center= -9.8D-16, 1.5D-15, 2.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.406265 1 Xe dxz 34 0.606008 1 Xe dxx - 30 0.472972 1 Xe dxz 39 -0.436013 1 Xe dzz - 35 -0.318966 1 Xe dxy 38 -0.229746 1 Xe dyz - 28 0.203820 1 Xe dxx 37 -0.169996 1 Xe dyy - 24 -0.167049 1 Xe dxz - - Vector 34 Occ=0.000000D+00 E= 4.327083D-01 - MO Center= -3.7D-15, 1.6D-15, 1.8D-15, r^2= 1.9D+00 + 38 1.570057 1 Xe dyz 36 -0.759711 1 Xe dxz + 32 0.528060 1 Xe dyz 35 -0.512216 1 Xe dxy + 30 -0.255515 1 Xe dxz 26 -0.186506 1 Xe dyz + 29 -0.172275 1 Xe dxy + + Vector 34 Occ=0.000000D+00 E= 4.327074D-01 + MO Center= -1.3D-15, 2.1D-15, -3.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.219920 1 Xe dyz 39 -0.675855 1 Xe dzz - 36 -0.591374 1 Xe dxz 34 0.434955 1 Xe dxx - 32 0.410298 1 Xe dyz 35 -0.242243 1 Xe dxy - 37 0.240899 1 Xe dyy 33 -0.227311 1 Xe dzz - 30 -0.198898 1 Xe dxz - - Vector 35 Occ=0.000000D+00 E= 4.327083D-01 - MO Center= 1.5D-16, -1.0D-15, -5.5D-16, r^2= 1.9D+00 + 36 1.586623 1 Xe dxz 35 -0.705998 1 Xe dxy + 38 0.537402 1 Xe dyz 30 0.533632 1 Xe dxz + 29 -0.237450 1 Xe dxy 24 -0.188474 1 Xe dxz + 32 0.180745 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 4.327074D-01 + MO Center= 2.8D-16, 7.1D-17, 3.8D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.363961 1 Xe dxy 38 0.935546 1 Xe dyz - 36 0.579903 1 Xe dxz 29 0.458744 1 Xe dxy - 32 0.314654 1 Xe dyz 39 0.250846 1 Xe dzz - 37 -0.230199 1 Xe dyy 30 0.195040 1 Xe dxz - 23 -0.162024 1 Xe dxy - - Vector 36 Occ=0.000000D+00 E= 4.327083D-01 - MO Center= 2.2D-16, 6.3D-17, -5.5D-16, r^2= 1.9D+00 + 39 1.028618 1 Xe dzz 34 -0.694893 1 Xe dxx + 33 0.345957 1 Xe dzz 37 -0.333725 1 Xe dyy + 28 -0.233715 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 4.327074D-01 + MO Center= 2.6D-16, 5.1D-16, -4.4D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.051414 1 Xe dxy 38 -0.806116 1 Xe dyz - 39 -0.625191 1 Xe dzz 37 0.610707 1 Xe dyy - 29 0.353624 1 Xe dxy 32 -0.271123 1 Xe dyz - 33 -0.210272 1 Xe dzz 31 0.205400 1 Xe dyy - - Vector 37 Occ=0.000000D+00 E= 1.339197D+00 - MO Center= 3.9D-16, -2.1D-16, 1.0D-16, r^2= 2.6D+00 + 37 0.995069 1 Xe dyy 34 -0.786548 1 Xe dxx + 31 0.334673 1 Xe dyy 28 -0.264541 1 Xe dxx + 39 -0.208520 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.339195D+00 + MO Center= 2.0D-16, -1.5D-16, -1.6D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.619346 1 Xe s 34 -2.731745 1 Xe dxx - 37 -2.731745 1 Xe dyy 39 -2.731745 1 Xe dzz - 28 1.687220 1 Xe dxx 31 1.687220 1 Xe dyy - 33 1.687220 1 Xe dzz 5 -1.626685 1 Xe s - 4 1.613157 1 Xe s + 6 5.619349 1 Xe s 34 -2.731746 1 Xe dxx + 37 -2.731746 1 Xe dyy 39 -2.731746 1 Xe dzz + 28 1.687221 1 Xe dxx 31 1.687221 1 Xe dyy + 33 1.687221 1 Xe dzz 5 -1.626683 1 Xe s + 4 1.613160 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-6.052919D+00 + MO Center= -2.8D-16, -8.7D-16, -1.1D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.020129 1 Xe py 11 0.623969 1 Xe py + 13 -0.519257 1 Xe px 15 0.335063 1 Xe pz + 10 -0.317608 1 Xe px 12 0.204944 1 Xe pz + 8 -0.182575 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-6.052919D+00 + MO Center= -1.2D-15, -3.9D-16, -6.7D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843664 1 Xe pz 13 0.830417 1 Xe px + 12 0.516033 1 Xe pz 10 0.507931 1 Xe px + 9 -0.150993 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.825037D+00 + MO Center= -1.3D-16, 2.3D-17, 3.5D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.079130 1 Xe dzz 31 -0.560462 1 Xe dyy + 28 -0.518668 1 Xe dxx 27 -0.428759 1 Xe dzz + 25 0.222683 1 Xe dyy 22 0.206077 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.825037D+00 + MO Center= -1.3D-16, 2.0D-16, -1.1D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.776152 1 Xe dxy 23 -0.705700 1 Xe dxy + 28 -0.291554 1 Xe dxx 31 0.282624 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.825037D+00 + MO Center= -4.2D-16, 5.5D-16, -1.2D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.098880 1 Xe dxz 28 -0.719408 1 Xe dxx + 31 0.706539 1 Xe dyy 24 -0.436607 1 Xe dxz + 29 -0.404408 1 Xe dxy 32 -0.301099 1 Xe dyz + 22 0.285835 1 Xe dxx 25 -0.280722 1 Xe dyy + 23 0.160679 1 Xe dxy + + Vector 22 Occ=1.000000D+00 E=-2.825037D+00 + MO Center= 7.5D-16, 9.5D-16, -9.4D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.468057 1 Xe dxz 32 0.636310 1 Xe dyz + 24 -0.583288 1 Xe dxz 28 0.453495 1 Xe dxx + 31 -0.434906 1 Xe dyy 29 0.381039 1 Xe dxy + 26 -0.252819 1 Xe dyz 22 -0.180182 1 Xe dxx + 25 0.172797 1 Xe dyy 23 -0.151394 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.825037D+00 + MO Center= -9.2D-18, -2.9D-16, 6.1D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.731789 1 Xe dyz 26 -0.688074 1 Xe dyz + 30 -0.350110 1 Xe dxz 28 -0.296586 1 Xe dxx + 31 0.287842 1 Xe dyy 29 -0.179191 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-9.699480D-01 + MO Center= 1.6D-15, -7.8D-16, -1.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.711098 1 Xe s 6 -0.478603 1 Xe s + 4 0.469204 1 Xe s 3 -0.271067 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.890455D-01 + MO Center= -2.3D-15, 1.5D-15, 1.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.820287 1 Xe pz 15 0.484025 1 Xe pz + 17 0.451218 1 Xe py 14 0.266249 1 Xe py + 12 0.216774 1 Xe pz 21 0.205844 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-4.890455D-01 + MO Center= -1.5D-15, 2.8D-16, -4.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.903785 1 Xe px 13 0.533294 1 Xe px + 17 -0.266474 1 Xe py 10 0.238839 1 Xe px + 19 0.226797 1 Xe px 14 -0.157238 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-4.890455D-01 + MO Center= -3.5D-16, -1.4D-15, 2.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.783512 1 Xe py 14 0.462325 1 Xe py + 18 -0.463643 1 Xe pz 15 -0.273580 1 Xe pz + 16 0.244218 1 Xe px 11 0.207056 1 Xe py + 20 0.196616 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.447677D-01 + MO Center= 1.2D-14, -1.6D-14, -1.6D-14, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.268517 1 Xe s 5 1.691798 1 Xe s + 34 -1.382900 1 Xe dxx 37 -1.382900 1 Xe dyy + 39 -1.382900 1 Xe dzz 4 0.756908 1 Xe s + 28 0.718812 1 Xe dxx 31 0.718812 1 Xe dyy + 33 0.718812 1 Xe dzz 3 -0.383003 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.929447D-01 + MO Center= 1.7D-15, 1.3D-14, -4.7D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.294685 1 Xe py 17 -1.175722 1 Xe py + 14 -0.470953 1 Xe py 21 -0.332831 1 Xe pz + 18 0.302249 1 Xe pz 11 -0.199964 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 2.929447D-01 + MO Center= -3.5D-14, 2.0D-14, 3.2D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.079177 1 Xe pz 18 -0.980016 1 Xe pz + 19 -0.759242 1 Xe px 16 0.689479 1 Xe px + 15 -0.392560 1 Xe pz 13 0.276181 1 Xe px + 20 0.229396 1 Xe py 17 -0.208318 1 Xe py + 12 -0.166679 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 2.929447D-01 + MO Center= -2.1D-14, -2.4D-14, -2.2D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.100244 1 Xe px 16 -0.999148 1 Xe px + 21 0.719927 1 Xe pz 18 -0.653776 1 Xe pz + 13 -0.400223 1 Xe px 15 -0.261880 1 Xe pz + 20 0.254681 1 Xe py 17 -0.231280 1 Xe py + 10 -0.169933 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 4.327074D-01 + MO Center= 5.9D-16, 2.9D-15, 6.1D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.338640 1 Xe dxy 36 -0.945034 1 Xe dxz + 38 0.787121 1 Xe dyz 29 0.450228 1 Xe dxy + 30 -0.317845 1 Xe dxz 32 0.264734 1 Xe dyz + 23 -0.159016 1 Xe dxy + + Vector 33 Occ=0.000000D+00 E= 4.327074D-01 + MO Center= 5.8D-16, 2.2D-16, -3.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.586533 1 Xe dyz 36 0.810941 1 Xe dxz + 32 0.533602 1 Xe dyz 35 -0.360386 1 Xe dxy + 30 0.272745 1 Xe dxz 26 -0.188463 1 Xe dyz + + Vector 34 Occ=0.000000D+00 E= 4.327074D-01 + MO Center= 4.5D-14, 2.5D-15, 1.7D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.324345 1 Xe dxz 35 1.175910 1 Xe dxy + 30 0.445420 1 Xe dxz 38 -0.409808 1 Xe dyz + 29 0.395496 1 Xe dxy 24 -0.157318 1 Xe dxz + + Vector 35 Occ=0.000000D+00 E= 4.327074D-01 + MO Center= 4.8D-16, 3.7D-16, -7.8D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.029203 1 Xe dzz 37 -0.692661 1 Xe dyy + 33 0.346154 1 Xe dzz 34 -0.336542 1 Xe dxx + 31 -0.232964 1 Xe dyy + + Vector 36 Occ=0.000000D+00 E= 4.327074D-01 + MO Center= -2.6D-15, 1.9D-15, 7.3D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.994118 1 Xe dxx 37 -0.788510 1 Xe dyy + 28 0.334354 1 Xe dxx 31 -0.265201 1 Xe dyy + 39 -0.205608 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.339195D+00 + MO Center= -8.8D-17, -7.6D-17, -5.0D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.619349 1 Xe s 34 -2.731746 1 Xe dxx + 37 -2.731746 1 Xe dyy 39 -2.731746 1 Xe dzz + 28 1.687221 1 Xe dxx 31 1.687221 1 Xe dyy + 33 1.687221 1 Xe dzz 5 -1.626683 1 Xe s + 4 1.613160 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.7s wall: 14.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 8 8 9 11 + overlap 1.000 1.000 0.941 0.789 0.739 1.000 0.685 0.715 0.756 0.890 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 14 10 12 15 17 18 16 19 21 + overlap 0.607 0.765 0.793 0.873 1.000 0.847 0.805 0.652 0.899 0.674 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 21 23 24 27 25 26 28 29 31 + overlap 0.667 0.600 0.861 1.000 0.857 0.779 0.776 1.000 0.817 0.808 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 34 33 35 36 37 38 39 + overlap 0.808 0.692 0.681 0.724 0.922 0.922 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 2.07E-4 2.08E-4 2.09E-4 5.22E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 4 4 4 0.93 0.93 0.93 0.94 0.94 0.94 0.23 0.0 0.0 0.0 +dft:xcrho 36 42 48 0.24 0.25 0.26 0.24 0.25 0.26 5.35E-3 0.0 0.0 0.0 +dft:tabcd 36 41 46 0.16 0.16 0.17 0.16 0.16 0.17 3.69E-3 0.0 0.0 0.0 +dft:ebf 36 42 48 3.60E-2 3.75E-2 4.00E-2 3.89E-2 3.99E-2 4.17E-2 8.69E-4 0.0 0.0 0.0 +dft:excf 36 41 46 5.90E-2 6.15E-2 6.50E-2 5.98E-2 6.34E-2 6.74E-2 1.47E-3 0.0 0.0 0.0 +dft:diag 9 9 9 2.00E-3 2.00E-3 2.00E-3 2.30E-3 2.31E-3 2.31E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.29E-5 3.43E-5 3.58E-5 8.94E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 2.00E-3 2.00E-3 2.00E-3 1.29E-3 1.29E-3 1.29E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 4 4 4 5.00E-3 5.00E-3 5.00E-3 4.12E-3 4.12E-3 4.12E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 4 4 4 0.93 0.93 0.93 0.94 0.94 0.94 0.23 0.0 0.0 0.0 +dft:dgemm 61 61 61 2.00E-3 2.50E-3 3.00E-3 3.81E-3 3.89E-3 3.91E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 8.50E-3 1.10E-2 1.23E-2 1.23E-2 1.23E-2 1.23E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.1 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.68D+02 + with a timing overhead of 1.34D-04s + + + Task times cpu: 1.1s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm06-L uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F T F F F 1.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -18923,12 +27635,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M06-L Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -18940,7 +27652,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18955,7 +27667,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18964,18 +27676,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-L Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -18984,129 +27690,139 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 62.0 + Time prior to 1st pass: 62.0 - Time after variat. SCF: 748.7 - Time prior to 1st pass: 748.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.9530901718 -7.23D+03 5.74D-03 4.11D-02 751.3 - d= 0,ls=0.0,diis 2 -7234.9537487824 -6.59D-04 1.09D-03 2.16D-04 753.9 - d= 0,ls=0.0,diis 3 -7234.9537678099 -1.90D-05 1.04D-04 6.67D-06 756.4 - d= 0,ls=0.0,diis 4 -7234.9537682985 -4.89D-07 2.05D-05 3.00D-08 759.0 - d= 0,ls=0.0,diis 5 -7234.9537683032 -4.71D-09 8.47D-07 1.88D-10 761.6 + d= 0,ls=0.0,diis 1 -7234.9530912355 -7.23D+03 2.87D-03 1.03D-02 62.3 + 2.87D-03 1.03D-02 + d= 0,ls=0.0,diis 2 -7234.9537497940 -6.59D-04 5.43D-04 5.39D-05 62.5 + 5.43D-04 5.39D-05 + d= 0,ls=0.0,diis 3 -7234.9537678089 -1.80D-05 5.18D-05 1.67D-06 62.7 + 5.18D-05 1.67D-06 + d= 0,ls=0.0,diis 4 -7234.9537682990 -4.90D-07 1.02D-05 7.39D-09 63.0 + 1.02D-05 7.39D-09 + d= 0,ls=0.0,diis 5 -7234.9537683036 -4.65D-09 4.18D-07 4.63D-11 63.2 + 4.18D-07 4.63D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.953768303214 - One electron energy = -9931.848680796242 - Coulomb energy = 2879.499372890194 - Exchange-Corr. energy = -182.604460397166 + Total DFT energy = -7234.953768303622 + One electron energy = -9931.848683119922 + Coulomb energy = 2879.499375275680 + Exchange-Corr. energy = -182.604460459380 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000035959 - Total iterative time = 12.8s + Total iterative time = 1.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-6.059226D+00 - MO Center= -9.6D-17, 6.7D-16, 1.8D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-6.059226D+00 + MO Center= -4.3D-16, -5.5D-16, -4.7D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.845942 1 Xe py 13 0.837097 1 Xe px - 11 0.517336 1 Xe py 10 0.511927 1 Xe px - 8 -0.151338 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-6.059226D+00 - MO Center= 7.7D-16, -7.4D-16, -6.1D-17, r^2= 1.9D-01 + 15 1.190240 1 Xe pz 12 0.727892 1 Xe pz + 9 -0.212932 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-6.059226D+00 + MO Center= -4.3D-16, -1.9D-16, -2.8D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.846909 1 Xe px 14 -0.838495 1 Xe py - 10 0.517927 1 Xe px 11 -0.512781 1 Xe py - 7 -0.151511 1 Xe px 8 0.150005 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.833544D+00 - MO Center= -4.9D-18, -1.8D-16, 1.4D-17, r^2= 2.5D-01 + 13 1.175383 1 Xe px 10 0.718805 1 Xe px + 7 -0.210274 1 Xe px 14 0.196904 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.833544D+00 + MO Center= 4.9D-16, 1.8D-17, -1.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.852991 1 Xe dyz 26 -0.736087 1 Xe dyz - 29 -0.243331 1 Xe dxy - - Vector 20 Occ=2.000000D+00 E=-2.833544D+00 - MO Center= 1.8D-16, 1.7D-17, 1.2D-16, r^2= 2.5D-01 + 33 -0.947934 1 Xe dzz 28 0.918273 1 Xe dxx + 27 0.376560 1 Xe dzz 22 -0.364777 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.833544D+00 + MO Center= -3.1D-16, 6.0D-16, -2.5D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.863157 1 Xe dxz 24 -0.740125 1 Xe dxz - - Vector 21 Occ=2.000000D+00 E=-2.833544D+00 - MO Center= -5.1D-16, -4.7D-17, -6.2D-17, r^2= 2.5D-01 + 31 1.078167 1 Xe dyy 28 -0.564270 1 Xe dxx + 33 -0.513897 1 Xe dzz 25 -0.428294 1 Xe dyy + 22 0.224152 1 Xe dxx 27 0.204142 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.833544D+00 + MO Center= 8.9D-17, 7.6D-17, -2.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.846733 1 Xe dxy 23 -0.733601 1 Xe dxy - 32 0.245019 1 Xe dyz - - Vector 22 Occ=2.000000D+00 E=-2.833544D+00 - MO Center= -1.4D-16, -2.6D-16, 5.1D-17, r^2= 2.5D-01 + 32 1.748598 1 Xe dyz 26 -0.694618 1 Xe dyz + 29 -0.623874 1 Xe dxy 23 0.247829 1 Xe dxy + 30 0.208908 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.833544D+00 + MO Center= 2.7D-16, 2.5D-16, 5.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.078800 1 Xe dxx 31 -0.542972 1 Xe dyy - 33 -0.535827 1 Xe dzz 22 -0.428545 1 Xe dxx - 25 0.215692 1 Xe dyy 27 0.212853 1 Xe dzz - - Vector 23 Occ=2.000000D+00 E=-2.833544D+00 - MO Center= -2.4D-18, -5.2D-17, 6.0D-17, r^2= 2.5D-01 + 30 1.723649 1 Xe dxz 29 0.719097 1 Xe dxy + 24 -0.684707 1 Xe dxz 23 -0.285656 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.833544D+00 + MO Center= 1.3D-16, 2.2D-16, -3.4D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.932228 1 Xe dyy 33 -0.936764 1 Xe dzz - 25 -0.370321 1 Xe dyy 27 0.372122 1 Xe dzz - - Vector 24 Occ=2.000000D+00 E=-9.742357D-01 - MO Center= -2.2D-16, 3.7D-15, 9.9D-16, r^2= 1.2D+00 + 29 1.606154 1 Xe dxy 30 -0.689571 1 Xe dxz + 32 0.658057 1 Xe dyz 23 -0.638033 1 Xe dxy + 24 0.273927 1 Xe dxz 26 -0.261409 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-9.742356D-01 + MO Center= -1.1D-15, -1.1D-15, 1.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.701843 1 Xe s 6 -0.547456 1 Xe s 4 0.488694 1 Xe s 3 -0.272540 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-4.879186D-01 - MO Center= 5.3D-15, -2.4D-15, 3.4D-15, r^2= 1.8D+00 + + Vector 25 Occ=1.000000D+00 E=-4.879186D-01 + MO Center= -7.8D-16, 7.5D-16, -9.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.834340 1 Xe px 13 0.494188 1 Xe px - 17 -0.372471 1 Xe py 10 0.221486 1 Xe px - 14 -0.220618 1 Xe py 19 0.214789 1 Xe px - 18 0.212523 1 Xe pz - - Vector 26 Occ=2.000000D+00 E=-4.879186D-01 - MO Center= -4.0D-16, 1.0D-15, -2.5D-15, r^2= 1.8D+00 + 17 0.868868 1 Xe py 14 0.514639 1 Xe py + 18 -0.286156 1 Xe pz 11 0.230652 1 Xe py + 20 0.223678 1 Xe py 16 -0.207864 1 Xe px + 15 -0.169493 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-4.879186D-01 + MO Center= 1.7D-15, 3.6D-15, 1.1D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.895302 1 Xe pz 15 0.530296 1 Xe pz - 16 -0.266521 1 Xe px 12 0.237669 1 Xe pz - 21 0.230483 1 Xe pz 13 -0.157863 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-4.879186D-01 - MO Center= 4.5D-15, 6.8D-15, -1.9D-15, r^2= 1.8D+00 + 16 0.874079 1 Xe px 13 0.517726 1 Xe px + 18 -0.324942 1 Xe pz 10 0.232036 1 Xe px + 19 0.225019 1 Xe px 15 -0.192466 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-4.879186D-01 + MO Center= 4.6D-16, 1.0D-15, -3.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.856659 1 Xe py 14 0.507407 1 Xe py - 16 0.335957 1 Xe px 11 0.227411 1 Xe py - 20 0.220534 1 Xe py 13 0.198991 1 Xe px - 18 0.182464 1 Xe pz - + 18 0.832197 1 Xe pz 15 0.492918 1 Xe pz + 17 0.338630 1 Xe py 16 0.269820 1 Xe px + 12 0.220917 1 Xe pz 21 0.214237 1 Xe pz + 14 0.200574 1 Xe py 13 0.159817 1 Xe px + Vector 28 Occ=0.000000D+00 E= 2.584325D-01 - MO Center= -6.1D-15, 4.5D-14, 1.5D-14, r^2= 4.2D+00 + MO Center= 6.1D-15, -1.7D-14, 1.3D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.085048 1 Xe s 5 1.747407 1 Xe s @@ -19114,71 +27830,77 @@ set dft:direct F 39 -1.295345 1 Xe dzz 4 0.704659 1 Xe s 28 0.662755 1 Xe dxx 31 0.662755 1 Xe dyy 33 0.662755 1 Xe dzz 3 -0.387742 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 3.217569D-01 - MO Center= -3.1D-15, -3.0D-14, 2.1D-15, r^2= 5.0D+00 + MO Center= -6.4D-15, 9.6D-15, -4.2D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.314078 1 Xe py 17 1.197554 1 Xe py - 14 0.481175 1 Xe py 19 -0.251110 1 Xe px - 16 0.228843 1 Xe px 11 0.204454 1 Xe py - + 19 -0.947630 1 Xe px 16 0.863600 1 Xe px + 20 0.777391 1 Xe py 17 -0.708457 1 Xe py + 21 -0.537579 1 Xe pz 18 0.489909 1 Xe pz + 13 0.346993 1 Xe px 14 -0.284657 1 Xe py + 15 0.196845 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 3.217569D-01 - MO Center= 1.6D-15, -2.8D-15, -7.9D-15, r^2= 5.0D+00 + MO Center= 1.5D-16, 1.4D-15, 4.8D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.333698 1 Xe pz 18 1.215434 1 Xe pz - 15 0.488359 1 Xe pz 12 0.207507 1 Xe pz - + 20 -0.962226 1 Xe py 21 -0.884775 1 Xe pz + 17 0.876902 1 Xe py 18 0.806319 1 Xe pz + 14 0.352337 1 Xe py 15 0.323977 1 Xe pz + 19 -0.287443 1 Xe px 16 0.261954 1 Xe px + Vector 31 Occ=0.000000D+00 E= 3.217569D-01 - MO Center= 4.8D-16, 1.4D-14, -6.0D-15, r^2= 5.0D+00 + MO Center= 6.1D-16, -7.7D-15, -2.4D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.311101 1 Xe px 16 1.194841 1 Xe px - 13 0.480085 1 Xe px 20 0.247464 1 Xe py - 17 -0.225521 1 Xe py 10 0.203991 1 Xe px - + 19 -0.900391 1 Xe px 21 0.848240 1 Xe pz + 16 0.820550 1 Xe px 18 -0.773024 1 Xe pz + 20 -0.510993 1 Xe py 17 0.465682 1 Xe py + 13 0.329695 1 Xe px 15 -0.310599 1 Xe pz + 14 0.187110 1 Xe py + Vector 32 Occ=0.000000D+00 E= 4.497143D-01 - MO Center= -1.1D-16, 1.9D-15, -3.4D-16, r^2= 1.9D+00 + MO Center= 6.9D-16, -3.0D-15, 1.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.812424 1 Xe dyz 32 0.610768 1 Xe dyz - 26 -0.215727 1 Xe dyz - + 38 1.747667 1 Xe dyz 32 0.588946 1 Xe dyz + 35 0.443496 1 Xe dxy 36 -0.231391 1 Xe dxz + 26 -0.208020 1 Xe dyz + Vector 33 Occ=0.000000D+00 E= 4.497143D-01 - MO Center= -5.3D-15, -9.5D-15, 1.7D-15, r^2= 1.9D+00 + MO Center= 3.9D-15, 7.1D-15, 1.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.688869 1 Xe dxy 29 0.569131 1 Xe dxy - 37 -0.385564 1 Xe dyy 39 0.214245 1 Xe dzz - 23 -0.201021 1 Xe dxy 34 0.171319 1 Xe dxx - + 35 1.695441 1 Xe dxy 29 0.571346 1 Xe dxy + 36 0.549799 1 Xe dxz 38 -0.357450 1 Xe dyz + 23 -0.201803 1 Xe dxy 30 0.185277 1 Xe dxz + Vector 34 Occ=0.000000D+00 E= 4.497143D-01 - MO Center= 9.9D-16, 1.7D-16, 1.6D-15, r^2= 1.9D+00 + MO Center= -2.8D-15, 3.3D-15, -1.5D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.807604 1 Xe dxz 30 0.609144 1 Xe dxz - 24 -0.215154 1 Xe dxz - + 36 1.717192 1 Xe dxz 30 0.578676 1 Xe dxz + 35 -0.483075 1 Xe dxy 38 0.349942 1 Xe dyz + 24 -0.204392 1 Xe dxz 29 -0.162791 1 Xe dxy + Vector 35 Occ=0.000000D+00 E= 4.497143D-01 - MO Center= 1.4D-14, -7.6D-15, 2.9D-15, r^2= 1.9D+00 + MO Center= -3.3D-15, 8.4D-16, 3.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.014457 1 Xe dxx 37 -0.629904 1 Xe dyy - 35 -0.394527 1 Xe dxy 39 -0.384552 1 Xe dzz - 28 0.341861 1 Xe dxx 31 -0.212271 1 Xe dyy - + 34 1.041082 1 Xe dxx 37 -0.635664 1 Xe dyy + 39 -0.405417 1 Xe dzz 28 0.350834 1 Xe dxx + 31 -0.214212 1 Xe dyy + Vector 36 Occ=0.000000D+00 E= 4.497143D-01 - MO Center= -1.1D-14, -2.0D-14, -8.8D-15, r^2= 1.9D+00 + MO Center= -2.1D-17, 5.8D-16, -7.5D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.950651 1 Xe dzz 37 -0.743363 1 Xe dyy - 35 -0.532646 1 Xe dxy 33 0.320360 1 Xe dzz - 31 -0.250506 1 Xe dyy 34 -0.207288 1 Xe dxx - 29 -0.179496 1 Xe dxy - + 39 0.968070 1 Xe dzz 37 -0.835137 1 Xe dyy + 33 0.326230 1 Xe dzz 31 -0.281433 1 Xe dyy + Vector 37 Occ=0.000000D+00 E= 1.388637D+00 - MO Center= 1.4D-16, 1.2D-16, -3.0D-18, r^2= 2.7D+00 + MO Center= -3.0D-17, -8.7D-17, 8.0D-17, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.746958 1 Xe s 34 -2.753413 1 Xe dxx @@ -19186,22 +27908,342 @@ set dft:direct F 28 1.637004 1 Xe dxx 31 1.637004 1 Xe dyy 33 1.637004 1 Xe dzz 4 1.509025 1 Xe s 5 -1.514104 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-6.059226D+00 + MO Center= 2.9D-17, -1.2D-17, 1.6D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.909665 1 Xe pz 14 -0.742582 1 Xe py + 12 0.556306 1 Xe pz 11 -0.454126 1 Xe py + 13 0.203578 1 Xe px 9 -0.162738 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-6.059226D+00 + MO Center= 4.4D-16, 1.9D-16, -1.7D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.978098 1 Xe px 10 0.598156 1 Xe px + 15 -0.548406 1 Xe pz 14 -0.403655 1 Xe py + 12 -0.335378 1 Xe pz 11 -0.246855 1 Xe py + 7 -0.174980 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.833544D+00 + MO Center= -1.0D-16, -1.6D-16, 1.1D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.077946 1 Xe dzz 28 -0.583532 1 Xe dxx + 31 -0.494414 1 Xe dyy 27 -0.428206 1 Xe dzz + 22 0.231804 1 Xe dxx 25 0.196402 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.833544D+00 + MO Center= -7.3D-16, -5.7D-16, -7.2D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.937985 1 Xe dyy 28 0.887073 1 Xe dxx + 25 0.372608 1 Xe dyy 22 -0.352383 1 Xe dxx + 29 0.274913 1 Xe dxy 30 0.236362 1 Xe dxz + 32 0.155114 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.833544D+00 + MO Center= 9.4D-17, -3.2D-16, -8.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.750708 1 Xe dxz 24 -0.695456 1 Xe dxz + 29 0.574544 1 Xe dxy 23 -0.228233 1 Xe dxy + 31 0.159102 1 Xe dyy + + Vector 22 Occ=1.000000D+00 E=-2.833544D+00 + MO Center= -7.2D-17, -3.7D-16, 6.5D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.683845 1 Xe dxy 23 -0.668895 1 Xe dxy + 30 -0.571148 1 Xe dxz 32 0.531045 1 Xe dyz + 24 0.226884 1 Xe dxz 26 -0.210954 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.833544D+00 + MO Center= -4.3D-18, 2.4D-16, 1.3D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.784145 1 Xe dyz 26 -0.708738 1 Xe dyz + 29 -0.503055 1 Xe dxy 30 0.216802 1 Xe dxz + 23 0.199835 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-9.742356D-01 + MO Center= 1.9D-15, -2.8D-15, 3.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.701843 1 Xe s 6 -0.547456 1 Xe s + 4 0.488694 1 Xe s 3 -0.272540 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.879186D-01 + MO Center= -4.0D-15, -8.0D-15, 5.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.804537 1 Xe px 13 0.476535 1 Xe px + 17 0.442039 1 Xe py 14 0.261824 1 Xe py + 10 0.213575 1 Xe px 19 0.207116 1 Xe px + 18 0.193253 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-4.879186D-01 + MO Center= 2.8D-16, -2.6D-15, 2.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.788048 1 Xe pz 15 0.466769 1 Xe pz + 16 -0.377079 1 Xe px 17 0.341783 1 Xe py + 13 -0.223348 1 Xe px 12 0.209198 1 Xe pz + 14 0.202441 1 Xe py 21 0.202872 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-4.879186D-01 + MO Center= 2.9D-15, 2.4D-15, -2.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.753532 1 Xe py 18 -0.470805 1 Xe pz + 14 0.446324 1 Xe py 16 -0.300926 1 Xe px + 15 -0.278863 1 Xe pz 11 0.200035 1 Xe py + 20 0.193986 1 Xe py 13 -0.178242 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 2.584325D-01 + MO Center= -1.6D-14, -5.0D-14, -5.5D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.085048 1 Xe s 5 1.747407 1 Xe s + 34 -1.295345 1 Xe dxx 37 -1.295345 1 Xe dyy + 39 -1.295345 1 Xe dzz 4 0.704659 1 Xe s + 28 0.662755 1 Xe dxx 31 0.662755 1 Xe dyy + 33 0.662755 1 Xe dzz 3 -0.387742 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.217569D-01 + MO Center= -2.1D-14, 2.3D-14, -1.1D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.916968 1 Xe py 17 0.835657 1 Xe py + 19 0.801406 1 Xe px 16 -0.730343 1 Xe px + 21 0.555200 1 Xe pz 18 -0.505968 1 Xe pz + 14 0.335765 1 Xe py 13 -0.293450 1 Xe px + 15 -0.203297 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.217569D-01 + MO Center= -3.4D-15, 2.3D-15, 9.1D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.211844 1 Xe pz 18 1.104386 1 Xe pz + 19 0.463267 1 Xe px 15 0.443740 1 Xe pz + 16 -0.422187 1 Xe px 20 -0.328856 1 Xe py + 17 0.299695 1 Xe py 12 0.188548 1 Xe pz + 13 -0.169634 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.217569D-01 + MO Center= 3.2D-14, 3.1D-14, 1.4D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.966675 1 Xe px 20 -0.917797 1 Xe py + 16 0.880957 1 Xe px 17 0.836413 1 Xe py + 13 0.353967 1 Xe px 14 0.336069 1 Xe py + 10 0.150403 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 4.497143D-01 + MO Center= 4.4D-15, -4.4D-15, 3.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.368858 1 Xe dxy 38 1.139761 1 Xe dyz + 29 0.461291 1 Xe dxy 32 0.384088 1 Xe dyz + 36 -0.362966 1 Xe dxz 23 -0.162931 1 Xe dxy + + Vector 33 Occ=0.000000D+00 E= 4.497143D-01 + MO Center= -1.1D-15, 1.9D-15, 3.5D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.482812 1 Xe dxz 35 0.876705 1 Xe dxy + 38 -0.580714 1 Xe dyz 30 0.499692 1 Xe dxz + 29 0.295441 1 Xe dxy 32 -0.195695 1 Xe dyz + 24 -0.176495 1 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 4.497143D-01 + MO Center= 3.3D-15, 6.9D-15, -1.6D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.291621 1 Xe dyz 36 0.986962 1 Xe dxz + 35 -0.813749 1 Xe dxy 32 0.435263 1 Xe dyz + 30 0.332596 1 Xe dxz 29 -0.274225 1 Xe dxy + 26 -0.153738 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 4.497143D-01 + MO Center= 4.8D-16, 6.5D-17, -3.6D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.046940 1 Xe dxx 37 -0.587346 1 Xe dyy + 39 -0.459594 1 Xe dzz 28 0.352808 1 Xe dxx + 31 -0.197930 1 Xe dyy 33 -0.154878 1 Xe dzz + + Vector 36 Occ=0.000000D+00 E= 4.497143D-01 + MO Center= -7.8D-17, 7.0D-16, 3.7D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.943556 1 Xe dzz 37 0.869797 1 Xe dyy + 33 -0.317969 1 Xe dzz 31 0.293113 1 Xe dyy + + Vector 37 Occ=0.000000D+00 E= 1.388637D+00 + MO Center= -4.4D-17, 1.3D-16, 2.4D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.746958 1 Xe s 34 -2.753413 1 Xe dxx + 37 -2.753413 1 Xe dyy 39 -2.753413 1 Xe dzz + 28 1.637004 1 Xe dxx 31 1.637004 1 Xe dyy + 33 1.637004 1 Xe dzz 4 1.509025 1 Xe s + 5 -1.514104 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.7s wall: 14.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 9 9 14 + overlap 1.000 1.000 0.864 0.751 0.886 1.000 0.700 0.661 0.703 0.725 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 10 15 17 17 18 19 20 + overlap 0.857 0.786 0.612 0.835 1.000 0.680 0.729 0.750 0.900 0.887 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 23 21 22 24 27 25 26 28 29 31 + overlap 0.994 0.985 0.991 1.000 0.968 0.779 0.761 1.000 0.989 0.708 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 33 34 35 36 37 38 39 + overlap 0.713 0.812 0.759 0.769 0.998 0.998 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.56E-4 2.57E-4 2.59E-4 5.18E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.2 1.2 1.2 1.2 1.2 1.2 0.23 0.0 0.0 0.0 +dft:xcrho 45 52 60 0.30 0.31 0.32 0.30 0.31 0.32 5.34E-3 0.0 0.0 0.0 +dft:tabcd 45 52 58 0.20 0.20 0.21 0.20 0.20 0.21 3.63E-3 0.0 0.0 0.0 +dft:ebf 45 52 60 4.60E-2 4.85E-2 5.00E-2 4.86E-2 4.99E-2 5.16E-2 8.61E-4 0.0 0.0 0.0 +dft:excf 45 52 58 7.30E-2 7.97E-2 8.50E-2 7.47E-2 7.95E-2 8.44E-2 1.46E-3 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 2.82E-3 2.82E-3 2.82E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.96E-5 4.22E-5 4.53E-5 9.06E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.61E-3 1.62E-3 1.62E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.75E-3 5.00E-3 5.11E-3 5.11E-3 5.11E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.2 1.2 1.2 1.2 1.2 1.2 0.23 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.75E-3 4.00E-3 4.75E-3 4.84E-3 4.87E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.50E-3 1.30E-2 1.23E-2 1.23E-2 1.23E-2 1.23E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.34D-04s + + + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm06-2x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F T F F F 1.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -19219,12 +28261,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M06-2X Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -19236,7 +28278,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19251,7 +28293,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19260,18 +28302,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-2X Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -19280,226 +28316,556 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 63.4 + Time prior to 1st pass: 63.4 - Time after variat. SCF: 763.4 - Time prior to 1st pass: 763.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.9822456176 -7.23D+03 4.72D-03 1.02D-02 766.0 - d= 0,ls=0.0,diis 2 -7234.9831643535 -9.19D-04 8.37D-04 4.31D-04 768.6 - d= 0,ls=0.0,diis 3 -7234.9831934638 -2.91D-05 8.60D-05 1.51D-06 771.1 - d= 0,ls=0.0,diis 4 -7234.9831937054 -2.42D-07 1.15D-05 3.45D-08 773.7 - d= 0,ls=0.0,diis 5 -7234.9831937110 -5.57D-09 9.87D-07 1.70D-10 776.3 + d= 0,ls=0.0,diis 1 -7234.9822461437 -7.23D+03 2.36D-03 2.55D-03 63.7 + 2.36D-03 2.55D-03 + d= 0,ls=0.0,diis 2 -7234.9831647997 -9.19D-04 4.18D-04 1.08D-04 63.9 + 4.18D-04 1.08D-04 + d= 0,ls=0.0,diis 3 -7234.9831934625 -2.87D-05 4.30D-05 3.79D-07 64.1 + 4.30D-05 3.79D-07 + d= 0,ls=0.0,diis 4 -7234.9831937053 -2.43D-07 5.74D-06 8.67D-09 64.4 + 5.74D-06 8.67D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.983193711018 - One electron energy = -9932.351603353492 - Coulomb energy = 2880.012460586654 - Exchange-Corr. energy = -182.644050944178 + Total DFT energy = -7234.983193705341 + One electron energy = -9932.351584521186 + Coulomb energy = 2880.012440221728 + Exchange-Corr. energy = -182.644049405883 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 54.000000032858 + Numeric. integr. density = 54.000000032865 - Total iterative time = 12.8s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-6.056861D+00 - MO Center= -3.4D-16, -8.5D-17, -6.0D-17, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-6.056864D+00 + MO Center= -2.7D-16, -4.6D-16, -2.2D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.177919 1 Xe pz 12 0.720996 1 Xe pz - 9 -0.211021 1 Xe pz 13 -0.178413 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-6.056861D+00 - MO Center= -2.2D-16, -1.6D-16, 4.3D-16, r^2= 1.9D-01 + 15 1.075236 1 Xe pz 12 0.658144 1 Xe pz + 14 0.451077 1 Xe py 11 0.276101 1 Xe py + 13 0.244414 1 Xe px 9 -0.192626 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-6.056864D+00 + MO Center= -2.4D-16, -8.1D-16, 6.6D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.177079 1 Xe px 10 0.720482 1 Xe px - 7 -0.210871 1 Xe px 15 0.178131 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.826213D+00 - MO Center= -7.9D-17, -1.9D-17, -2.0D-16, r^2= 2.5D-01 + 13 1.160781 1 Xe px 10 0.710506 1 Xe px + 7 -0.207951 1 Xe px 14 -0.198153 1 Xe py + 15 -0.180731 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.826215D+00 + MO Center= 6.6D-16, 5.8D-16, -6.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.848640 1 Xe dxz 24 -0.734937 1 Xe dxz - 32 0.243220 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.826213D+00 - MO Center= -5.9D-16, 1.8D-16, 2.5D-16, r^2= 2.5D-01 + 31 0.991798 1 Xe dyy 30 0.669251 1 Xe dxz + 33 -0.570089 1 Xe dzz 28 -0.421709 1 Xe dxx + 25 -0.394295 1 Xe dyy 24 -0.266064 1 Xe dxz + 27 0.226642 1 Xe dzz 29 -0.227772 1 Xe dxy + 22 0.167653 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.826215D+00 + MO Center= -4.8D-16, -1.7D-17, -9.2D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.721962 1 Xe dxy 32 -0.725271 1 Xe dyz - 23 -0.684576 1 Xe dxy 26 0.288335 1 Xe dyz - - Vector 21 Occ=2.000000D+00 E=-2.826213D+00 - MO Center= -3.1D-16, 4.8D-16, -6.4D-16, r^2= 2.5D-01 + 28 0.992710 1 Xe dxx 33 -0.821430 1 Xe dzz + 22 -0.394657 1 Xe dxx 27 0.326564 1 Xe dzz + 30 0.321843 1 Xe dxz 31 -0.171279 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.826215D+00 + MO Center= -2.7D-16, -4.9D-17, -7.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.704784 1 Xe dyz 29 0.715006 1 Xe dxy - 26 -0.677746 1 Xe dyz 23 -0.284254 1 Xe dxy - 30 -0.271651 1 Xe dxz - - Vector 22 Occ=2.000000D+00 E=-2.826213D+00 - MO Center= -4.2D-17, 9.6D-17, 2.1D-16, r^2= 2.5D-01 + 30 1.620095 1 Xe dxz 24 -0.644078 1 Xe dxz + 29 -0.423185 1 Xe dxy 33 0.404715 1 Xe dzz + 31 -0.387060 1 Xe dyy 32 -0.245043 1 Xe dyz + 23 0.168240 1 Xe dxy 27 -0.160897 1 Xe dzz + 25 0.153878 1 Xe dyy + + Vector 22 Occ=1.000000D+00 E=-2.826215D+00 + MO Center= 6.5D-19, 5.4D-16, -4.2D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.076384 1 Xe dyy 28 -0.600419 1 Xe dxx - 33 -0.475965 1 Xe dzz 25 -0.427922 1 Xe dyy - 22 0.238700 1 Xe dxx 27 0.189223 1 Xe dzz - - Vector 23 Occ=2.000000D+00 E=-2.826213D+00 - MO Center= -1.0D-16, -6.9D-18, -3.5D-16, r^2= 2.5D-01 + 32 1.535201 1 Xe dyz 29 0.938815 1 Xe dxy + 26 -0.610328 1 Xe dyz 30 0.500746 1 Xe dxz + 23 -0.373231 1 Xe dxy 24 -0.199074 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.826215D+00 + MO Center= -5.2D-17, -5.3D-17, 7.4D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.968145 1 Xe dzz 28 0.896246 1 Xe dxx - 27 0.384891 1 Xe dzz 22 -0.356307 1 Xe dxx - - Vector 24 Occ=2.000000D+00 E=-9.784996D-01 - MO Center= 4.6D-16, -3.3D-15, -1.4D-15, r^2= 1.2D+00 + 29 1.540692 1 Xe dxy 32 -1.025924 1 Xe dyz + 23 -0.612510 1 Xe dxy 26 0.407862 1 Xe dyz + 30 0.254455 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-9.785022D-01 + MO Center= -1.0D-15, 1.0D-15, 1.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.699549 1 Xe s 4 0.507187 1 Xe s - 6 -0.490830 1 Xe s 3 -0.273987 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-4.906554D-01 - MO Center= -2.0D-15, 5.4D-15, -3.4D-15, r^2= 1.7D+00 + 5 0.699556 1 Xe s 4 0.507189 1 Xe s + 6 -0.490821 1 Xe s 3 -0.273989 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.906559D-01 + MO Center= -1.1D-15, 2.9D-15, -1.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.931053 1 Xe py 14 0.550232 1 Xe py - 11 0.246736 1 Xe py 20 0.226788 1 Xe py - 18 0.176526 1 Xe pz - - Vector 26 Occ=2.000000D+00 E=-4.906554D-01 - MO Center= 1.8D-15, -8.5D-15, 6.2D-15, r^2= 1.7D+00 + 18 0.827850 1 Xe pz 15 0.489242 1 Xe pz + 16 0.424411 1 Xe px 13 0.250818 1 Xe px + 12 0.219386 1 Xe pz 21 0.201651 1 Xe pz + 17 -0.181072 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-4.906559D-01 + MO Center= 2.4D-15, -4.0D-15, -3.8D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.930299 1 Xe pz 15 0.549787 1 Xe pz - 12 0.246536 1 Xe pz 21 0.226604 1 Xe pz - 17 -0.175667 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-4.906554D-01 - MO Center= -1.0D-15, 2.1D-16, -1.0D-15, r^2= 1.7D+00 + 16 0.782606 1 Xe px 13 0.462504 1 Xe px + 18 -0.460573 1 Xe pz 15 -0.272189 1 Xe pz + 17 -0.271382 1 Xe py 10 0.207396 1 Xe px + 19 0.190630 1 Xe px 14 -0.160381 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-4.906559D-01 + MO Center= -6.3D-16, -5.0D-16, 7.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.946618 1 Xe px 13 0.559431 1 Xe px - 10 0.250861 1 Xe px 19 0.230579 1 Xe px - - Vector 28 Occ=0.000000D+00 E= 2.747510D-01 - MO Center= -7.1D-14, -1.0D-13, -3.0D-14, r^2= 4.2D+00 + 17 0.889839 1 Xe py 14 0.525876 1 Xe py + 16 0.325041 1 Xe px 11 0.235814 1 Xe py + 20 0.216750 1 Xe py 13 0.192092 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 2.747490D-01 + MO Center= -1.0D-14, 6.3D-15, 1.3D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.069585 1 Xe s 5 1.749086 1 Xe s - 34 -1.286769 1 Xe dxx 37 -1.286769 1 Xe dyy - 39 -1.286769 1 Xe dzz 4 0.696858 1 Xe s - 28 0.657466 1 Xe dxx 31 0.657466 1 Xe dyy - 33 0.657466 1 Xe dzz 3 -0.386515 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 3.222631D-01 - MO Center= 3.5D-16, -1.3D-14, 1.3D-14, r^2= 5.0D+00 + 6 5.069584 1 Xe s 5 1.749084 1 Xe s + 34 -1.286768 1 Xe dxx 37 -1.286768 1 Xe dyy + 39 -1.286768 1 Xe dzz 4 0.696857 1 Xe s + 28 0.657467 1 Xe dxx 31 0.657467 1 Xe dyy + 33 0.657467 1 Xe dzz 3 -0.386514 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.222621D-01 + MO Center= -2.3D-14, -1.1D-14, 2.6D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.074858 1 Xe px 16 -0.972169 1 Xe px - 20 -0.711799 1 Xe py 17 0.643795 1 Xe py - 13 -0.389734 1 Xe px 21 0.366580 1 Xe pz - 18 -0.331558 1 Xe pz 14 0.258092 1 Xe py - 10 -0.165646 1 Xe px - - Vector 30 Occ=0.000000D+00 E= 3.222631D-01 - MO Center= 4.7D-16, -4.9D-16, -6.6D-15, r^2= 5.0D+00 + 20 1.180208 1 Xe py 17 -1.067455 1 Xe py + 19 0.635186 1 Xe px 16 -0.574502 1 Xe px + 14 -0.427934 1 Xe py 13 -0.230313 1 Xe px + 11 -0.181882 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 3.222621D-01 + MO Center= 6.5D-15, 8.8D-17, 6.2D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.236524 1 Xe pz 18 -1.118389 1 Xe pz - 19 -0.502485 1 Xe px 16 0.454479 1 Xe px - 15 -0.448353 1 Xe pz 12 -0.190560 1 Xe pz - 13 0.182197 1 Xe px - - Vector 31 Occ=0.000000D+00 E= 3.222631D-01 - MO Center= 4.0D-14, 1.2D-13, 1.8D-14, r^2= 5.0D+00 + 19 1.153243 1 Xe px 16 -1.043066 1 Xe px + 20 -0.620163 1 Xe py 17 0.560914 1 Xe py + 13 -0.418156 1 Xe px 21 -0.285981 1 Xe pz + 18 0.258659 1 Xe pz 14 0.224866 1 Xe py + 10 -0.177726 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.222621D-01 + MO Center= 3.8D-15, -1.4D-14, -5.8D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.129081 1 Xe py 17 -1.021212 1 Xe py - 19 0.623335 1 Xe px 16 -0.563784 1 Xe px - 14 -0.409395 1 Xe py 21 0.364672 1 Xe pz - 18 -0.329832 1 Xe pz 13 -0.226016 1 Xe px - 11 -0.174002 1 Xe py - - Vector 32 Occ=0.000000D+00 E= 4.411740D-01 - MO Center= 3.9D-15, -7.9D-16, -8.0D-16, r^2= 1.9D+00 + 21 1.309415 1 Xe pz 18 -1.184318 1 Xe pz + 15 -0.474783 1 Xe pz 19 0.250851 1 Xe px + 16 -0.226885 1 Xe px 12 -0.201794 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 4.411731D-01 + MO Center= 2.4D-14, 2.2D-14, -2.9D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.795100 1 Xe dxy 29 0.606863 1 Xe dxy - 38 -0.245690 1 Xe dyz 23 -0.214561 1 Xe dxy - - Vector 33 Occ=0.000000D+00 E= 4.411740D-01 - MO Center= -3.9D-15, 2.7D-14, 2.0D-14, r^2= 1.9D+00 + 38 1.329253 1 Xe dyz 35 -1.022650 1 Xe dxy + 36 -0.701269 1 Xe dxz 32 0.449376 1 Xe dyz + 29 -0.345724 1 Xe dxy 30 -0.237076 1 Xe dxz + 26 -0.158880 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 4.411731D-01 + MO Center= -5.5D-15, -2.1D-15, 3.7D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.725903 1 Xe dyz 32 0.583470 1 Xe dyz - 36 -0.524617 1 Xe dxz 35 0.224286 1 Xe dxy - 26 -0.206290 1 Xe dyz 30 -0.177356 1 Xe dxz - - Vector 34 Occ=0.000000D+00 E= 4.411740D-01 - MO Center= 2.2D-14, -3.0D-14, 4.5D-16, r^2= 1.9D+00 + 35 1.501659 1 Xe dxy 38 0.869333 1 Xe dyz + 36 -0.542024 1 Xe dxz 29 0.507661 1 Xe dxy + 32 0.293892 1 Xe dyz 30 -0.183240 1 Xe dxz + 23 -0.179487 1 Xe dxy + + Vector 34 Occ=0.000000D+00 E= 4.411731D-01 + MO Center= 3.1D-15, 1.5D-15, -3.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.956435 1 Xe dyy 34 -0.847166 1 Xe dxx - 31 0.323339 1 Xe dyy 28 -0.286399 1 Xe dxx - - Vector 35 Occ=0.000000D+00 E= 4.411740D-01 - MO Center= 8.9D-15, 7.0D-15, -1.1D-14, r^2= 1.9D+00 + 36 1.587117 1 Xe dxz 38 0.884224 1 Xe dyz + 30 0.536551 1 Xe dxz 32 0.298927 1 Xe dyz + 24 -0.189701 1 Xe dxz + + Vector 35 Occ=0.000000D+00 E= 4.411731D-01 + MO Center= 6.1D-16, -1.6D-16, -1.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.042457 1 Xe dzz 34 -0.613242 1 Xe dxx - 37 -0.429215 1 Xe dyy 33 0.352420 1 Xe dzz - 28 -0.207317 1 Xe dxx - - Vector 36 Occ=0.000000D+00 E= 4.411740D-01 - MO Center= 1.9D-16, 3.6D-16, -4.5D-16, r^2= 1.9D+00 + 34 1.043777 1 Xe dxx 39 -0.616884 1 Xe dzz + 37 -0.426893 1 Xe dyy 28 0.352866 1 Xe dxx + 33 -0.208548 1 Xe dzz + + Vector 36 Occ=0.000000D+00 E= 4.411731D-01 + MO Center= 1.6D-16, -1.5D-15, -1.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.738335 1 Xe dxz 30 0.587673 1 Xe dxz - 38 0.514363 1 Xe dyz 24 -0.207776 1 Xe dxz - 32 0.173889 1 Xe dyz - - Vector 37 Occ=0.000000D+00 E= 1.373036D+00 - MO Center= 3.5D-16, 1.1D-16, 1.3D-16, r^2= 2.7D+00 + 37 0.958782 1 Xe dyy 39 -0.849091 1 Xe dzz + 31 0.324132 1 Xe dyy 33 -0.287049 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.373034D+00 + MO Center= -5.6D-17, -5.0D-17, -1.3D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.776658 1 Xe s 34 -2.764869 1 Xe dxx + 6 5.776660 1 Xe s 34 -2.764869 1 Xe dxx 37 -2.764869 1 Xe dyy 39 -2.764869 1 Xe dzz - 28 1.665112 1 Xe dxx 31 1.665112 1 Xe dyy - 33 1.665112 1 Xe dzz 4 1.555549 1 Xe s - 5 -1.531225 1 Xe s + 28 1.665110 1 Xe dxx 31 1.665110 1 Xe dyy + 33 1.665110 1 Xe dzz 4 1.555548 1 Xe s + 5 -1.531222 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-6.056864D+00 + MO Center= -6.5D-18, -4.1D-16, 2.2D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.187485 1 Xe py 11 0.726851 1 Xe py + 8 -0.212735 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-6.056864D+00 + MO Center= -4.2D-16, -2.0D-16, -4.3D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.187810 1 Xe px 10 0.727050 1 Xe px + 7 -0.212793 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.826215D+00 + MO Center= -5.7D-17, -5.8D-16, -1.6D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.040772 1 Xe dyy 33 -0.758540 1 Xe dzz + 25 -0.413765 1 Xe dyy 27 0.301562 1 Xe dzz + 28 -0.282232 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.826215D+00 + MO Center= 1.5D-16, 2.8D-18, 1.9D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.037827 1 Xe dxx 33 -0.758563 1 Xe dzz + 22 -0.412594 1 Xe dxx 27 0.301571 1 Xe dzz + 31 -0.279264 1 Xe dyy 29 0.163757 1 Xe dxy + + Vector 21 Occ=1.000000D+00 E=-2.826215D+00 + MO Center= 6.4D-18, 6.4D-17, -3.6D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.846069 1 Xe dxy 23 -0.733915 1 Xe dxy + 30 -0.195373 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.826215D+00 + MO Center= 1.7D-16, -2.5D-17, 2.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.751846 1 Xe dxz 24 -0.696456 1 Xe dxz + 32 -0.599389 1 Xe dyz 26 0.238290 1 Xe dyz + 29 0.220530 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.826215D+00 + MO Center= 1.8D-18, -2.6D-17, -2.2D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.763115 1 Xe dyz 26 -0.700936 1 Xe dyz + 30 0.613549 1 Xe dxz 24 -0.243920 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-9.785022D-01 + MO Center= -1.4D-15, -1.3D-15, 6.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.699556 1 Xe s 4 0.507189 1 Xe s + 6 -0.490821 1 Xe s 3 -0.273989 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.906559D-01 + MO Center= -1.6D-15, -5.5D-17, 5.2D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.939360 1 Xe pz 15 0.555142 1 Xe pz + 12 0.248937 1 Xe pz 21 0.228813 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-4.906559D-01 + MO Center= 4.7D-16, -9.9D-16, -2.8D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.873333 1 Xe px 13 0.516122 1 Xe px + 17 0.347314 1 Xe py 10 0.231440 1 Xe px + 19 0.212730 1 Xe px 14 0.205255 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-4.906559D-01 + MO Center= 8.4D-15, -1.3D-15, -4.1D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.878731 1 Xe py 14 0.519311 1 Xe py + 16 -0.353750 1 Xe px 11 0.232870 1 Xe py + 20 0.214044 1 Xe py 13 -0.209059 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 2.747490D-01 + MO Center= -1.0D-14, 7.7D-15, 8.7D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.069584 1 Xe s 5 1.749084 1 Xe s + 34 -1.286768 1 Xe dxx 37 -1.286768 1 Xe dyy + 39 -1.286768 1 Xe dzz 4 0.696857 1 Xe s + 28 0.657467 1 Xe dxx 31 0.657467 1 Xe dyy + 33 0.657467 1 Xe dzz 3 -0.386514 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.222621D-01 + MO Center= -1.6D-14, 1.5D-14, 1.8D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.967505 1 Xe px 20 -0.915561 1 Xe py + 16 -0.875072 1 Xe px 17 0.828092 1 Xe py + 13 -0.350809 1 Xe px 14 0.331975 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 3.222621D-01 + MO Center= -9.5D-15, -1.5D-15, -5.1D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.247366 1 Xe pz 18 -1.128196 1 Xe pz + 15 -0.452284 1 Xe pz 19 0.424178 1 Xe px + 16 -0.383654 1 Xe px 20 0.245985 1 Xe py + 17 -0.222485 1 Xe py 12 -0.192231 1 Xe pz + 13 -0.153804 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.222621D-01 + MO Center= 8.3D-15, 1.5D-14, -6.3D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.947415 1 Xe py 17 -0.856902 1 Xe py + 19 0.824842 1 Xe px 16 -0.746040 1 Xe px + 21 -0.467329 1 Xe pz 18 0.422682 1 Xe pz + 14 -0.343525 1 Xe py 13 -0.299081 1 Xe px + 15 0.169450 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 4.411731D-01 + MO Center= 1.8D-14, -3.4D-14, -1.2D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.631332 1 Xe dxy 38 -0.588811 1 Xe dyz + 29 0.551499 1 Xe dxy 36 0.544503 1 Xe dxz + 32 -0.199058 1 Xe dyz 23 -0.194986 1 Xe dxy + 30 0.184078 1 Xe dxz + + Vector 33 Occ=0.000000D+00 E= 4.411731D-01 + MO Center= 3.4D-15, 3.3D-16, 1.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.357337 1 Xe dyz 36 -0.911766 1 Xe dxz + 35 0.794247 1 Xe dxy 32 0.458870 1 Xe dyz + 30 -0.308238 1 Xe dxz 29 0.268508 1 Xe dxy + 26 -0.162237 1 Xe dyz + + Vector 34 Occ=0.000000D+00 E= 4.411731D-01 + MO Center= 5.1D-16, 5.8D-16, 3.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.475365 1 Xe dxz 38 1.056141 1 Xe dyz + 30 0.498772 1 Xe dxz 32 0.357046 1 Xe dyz + 24 -0.176344 1 Xe dxz + + Vector 35 Occ=0.000000D+00 E= 4.411731D-01 + MO Center= 9.6D-16, 7.0D-16, -4.0D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.019800 1 Xe dyy 34 -0.724670 1 Xe dxx + 31 0.344760 1 Xe dyy 39 -0.295130 1 Xe dzz + 28 -0.244987 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 4.411731D-01 + MO Center= -1.4D-15, 2.6D-16, -2.6D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007163 1 Xe dzz 34 -0.759181 1 Xe dxx + 33 0.340488 1 Xe dzz 28 -0.256654 1 Xe dxx + 37 -0.247981 1 Xe dyy + + Vector 37 Occ=0.000000D+00 E= 1.373034D+00 + MO Center= -1.7D-16, -2.5D-16, -3.2D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.776660 1 Xe s 34 -2.764869 1 Xe dxx + 37 -2.764869 1 Xe dyy 39 -2.764869 1 Xe dzz + 28 1.665110 1 Xe dxx 31 1.665110 1 Xe dyy + 33 1.665110 1 Xe dzz 4 1.555548 1 Xe s + 5 -1.531222 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.7s wall: 14.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 7 9 13 + overlap 1.000 1.000 0.863 0.838 0.929 1.000 0.737 0.684 0.947 0.714 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 12 11 10 15 17 16 18 19 20 + overlap 0.685 0.841 0.733 0.777 1.000 0.899 0.892 0.988 0.921 0.974 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 23 21 24 25 26 27 28 31 29 + overlap 0.855 0.848 0.761 1.000 0.899 0.719 0.742 1.000 0.914 0.961 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 33 34 36 35 37 38 39 + overlap 0.950 0.857 0.868 0.989 0.792 0.792 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 2.04E-4 2.05E-4 2.07E-4 5.17E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 4 4 4 0.93 0.93 0.93 0.94 0.94 0.94 0.23 0.0 0.0 0.0 +dft:xcrho 36 42 48 0.24 0.25 0.25 0.24 0.25 0.26 5.33E-3 0.0 0.0 0.0 +dft:tabcd 36 41 46 0.15 0.16 0.17 0.16 0.16 0.17 3.67E-3 0.0 0.0 0.0 +dft:ebf 36 42 48 3.60E-2 3.87E-2 4.10E-2 3.90E-2 3.99E-2 4.15E-2 8.65E-4 0.0 0.0 0.0 +dft:excf 36 41 46 6.10E-2 6.35E-2 6.50E-2 5.96E-2 6.35E-2 6.73E-2 1.46E-3 0.0 0.0 0.0 +dft:diag 9 9 9 3.00E-3 3.00E-3 3.00E-3 2.29E-3 2.29E-3 2.30E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.29E-5 3.38E-5 3.55E-5 8.88E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 7.50E-4 1.00E-3 1.28E-3 1.28E-3 1.28E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 3.50E-3 4.00E-3 4.11E-3 4.11E-3 4.11E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 4 4 4 0.93 0.93 0.93 0.94 0.94 0.94 0.23 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.50E-3 2.00E-3 3.81E-3 3.89E-3 3.92E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.00E-3 1.20E-2 1.22E-2 1.22E-2 1.22E-2 1.22E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.1 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.68D+02 + with a timing overhead of 1.34D-04s + + + Task times cpu: 1.1s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm06-hf uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F T F F F 1.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -19517,12 +28883,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M06-HF Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -19534,7 +28900,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19549,7 +28915,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19558,18 +28924,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-HF Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -19578,128 +28938,146 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 64.6 + Time prior to 1st pass: 64.6 - Time after variat. SCF: 778.1 - Time prior to 1st pass: 778.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7235.4455959414 -7.24D+03 1.11D-02 2.31D-02 780.7 - d= 0,ls=0.0,diis 2 -7235.4491298712 -3.53D-03 1.77D-03 1.24D-03 783.3 - d= 0,ls=0.0,diis 3 -7235.4492301820 -1.00D-04 5.32D-04 2.20D-05 785.8 - d= 0,ls=0.0,diis 4 -7235.4492341982 -4.02D-06 5.07D-05 2.99D-07 788.4 - d= 0,ls=0.0,diis 5 -7235.4492342394 -4.12D-08 2.19D-06 1.29D-09 790.9 + d= 0,ls=0.0,diis 1 -7235.4455944440 -7.24D+03 5.53D-03 5.77D-03 64.8 + 5.53D-03 5.77D-03 + d= 0,ls=0.0,diis 2 -7235.4491288580 -3.53D-03 8.87D-04 3.10D-04 65.0 + 8.87D-04 3.10D-04 + d= 0,ls=0.0,diis 3 -7235.4492301937 -1.01D-04 2.66D-04 5.48D-06 65.3 + 2.66D-04 5.48D-06 + d= 0,ls=0.0,diis 4 -7235.4492341969 -4.00D-06 2.53D-05 7.46D-08 65.5 + 2.53D-05 7.46D-08 + d= 0,ls=0.0,diis 5 -7235.4492342380 -4.11D-08 1.10D-06 3.22D-10 65.7 + 1.10D-06 3.22D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7235.449234239376 - One electron energy = -9933.286574901887 - Coulomb energy = 2880.969457603705 - Exchange-Corr. energy = -183.132116941194 + Total DFT energy = -7235.449234238044 + One electron energy = -9933.286573925494 + Coulomb energy = 2880.969456603712 + Exchange-Corr. energy = -183.132116916263 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000027496 - Total iterative time = 12.8s + Total iterative time = 1.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-6.047923D+00 - MO Center= 1.3D-16, 5.1D-17, -1.0D-15, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-6.047923D+00 + MO Center= -6.4D-16, 4.9D-16, -6.5D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.963153 1 Xe px 10 0.590168 1 Xe px - 15 0.555652 1 Xe pz 14 -0.423495 1 Xe py - 12 0.340473 1 Xe pz 11 -0.259495 1 Xe py - 7 -0.172797 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-6.047923D+00 - MO Center= -2.9D-16, -1.9D-16, 6.8D-16, r^2= 1.9D-01 + 14 0.950247 1 Xe py 15 0.596279 1 Xe pz + 11 0.582260 1 Xe py 13 0.396539 1 Xe px + 12 0.365368 1 Xe pz 10 0.242978 1 Xe px + 8 -0.170482 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-6.047923D+00 + MO Center= -1.4D-18, 4.0D-16, 1.1D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.021539 1 Xe pz 12 0.625944 1 Xe pz - 13 -0.608533 1 Xe px 10 -0.372876 1 Xe px - 9 -0.183272 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.817140D+00 - MO Center= -8.5D-17, 1.1D-17, 2.2D-16, r^2= 2.5D-01 + 13 1.058066 1 Xe px 10 0.648325 1 Xe px + 15 -0.533755 1 Xe pz 12 -0.327056 1 Xe pz + 7 -0.189825 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.817140D+00 + MO Center= -2.4D-16, 3.9D-16, 1.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.862371 1 Xe dxz 24 -0.741163 1 Xe dxz - - Vector 20 Occ=2.000000D+00 E=-2.817140D+00 - MO Center= -4.2D-17, 7.4D-17, 2.0D-16, r^2= 2.5D-01 + 31 1.060163 1 Xe dyy 28 -0.674627 1 Xe dxx + 25 -0.421910 1 Xe dyy 33 -0.385536 1 Xe dzz + 22 0.268480 1 Xe dxx 27 0.153431 1 Xe dzz + + Vector 20 Occ=1.000000D+00 E=-2.817140D+00 + MO Center= 6.1D-17, -7.6D-18, 2.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.838606 1 Xe dyz 26 -0.731705 1 Xe dyz - 29 -0.315046 1 Xe dxy - - Vector 21 Occ=2.000000D+00 E=-2.817140D+00 - MO Center= -4.7D-16, 2.5D-16, -9.6D-17, r^2= 2.5D-01 + 33 0.910744 1 Xe dzz 28 -0.761133 1 Xe dxx + 29 0.677185 1 Xe dxy 27 -0.362447 1 Xe dzz + 32 0.306531 1 Xe dyz 22 0.302906 1 Xe dxx + 23 -0.269498 1 Xe dxy 30 -0.265179 1 Xe dxz + + Vector 21 Occ=1.000000D+00 E=-2.817140D+00 + MO Center= 3.7D-16, 3.7D-16, -1.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.833154 1 Xe dxy 23 -0.729536 1 Xe dxy - 32 0.310066 1 Xe dyz - - Vector 22 Occ=2.000000D+00 E=-2.817140D+00 - MO Center= -4.5D-17, -1.5D-16, 4.2D-16, r^2= 2.5D-01 + 29 1.681059 1 Xe dxy 23 -0.669007 1 Xe dxy + 33 -0.406899 1 Xe dzz 32 0.348821 1 Xe dyz + 28 0.300600 1 Xe dxx 27 0.161933 1 Xe dzz + + Vector 22 Occ=1.000000D+00 E=-2.817140D+00 + MO Center= 5.1D-16, -1.0D-16, 2.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.053036 1 Xe dyy 33 -0.718254 1 Xe dzz - 25 -0.419074 1 Xe dyy 28 -0.334782 1 Xe dxx - 27 0.285842 1 Xe dzz - - Vector 23 Occ=2.000000D+00 E=-2.817140D+00 - MO Center= -5.9D-16, 4.8D-17, 1.0D-16, r^2= 2.5D-01 + 30 1.787851 1 Xe dxz 24 -0.711507 1 Xe dxz + 32 -0.404660 1 Xe dyz 28 -0.179222 1 Xe dxx + 26 0.161042 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.817140D+00 + MO Center= -1.6D-17, -6.7D-17, 8.3D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.024018 1 Xe dxx 33 -0.800492 1 Xe dzz - 22 -0.407526 1 Xe dxx 27 0.318570 1 Xe dzz - 31 -0.223526 1 Xe dyy - - Vector 24 Occ=2.000000D+00 E=-9.958901D-01 - MO Center= 1.2D-14, -4.1D-15, -5.5D-15, r^2= 1.2D+00 + 32 1.759608 1 Xe dyz 26 -0.700267 1 Xe dyz + 30 0.452137 1 Xe dxz 29 -0.412120 1 Xe dxy + 24 -0.179936 1 Xe dxz 23 0.164010 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-9.958901D-01 + MO Center= -4.4D-16, -4.8D-15, -1.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.683428 1 Xe s 4 0.565339 1 Xe s 6 -0.440792 1 Xe s 3 -0.278226 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-5.012947D-01 - MO Center= 3.4D-15, 2.0D-15, -8.0D-15, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-5.012947D-01 + MO Center= -4.3D-15, 4.6D-15, 1.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.901220 1 Xe pz 15 0.531403 1 Xe pz - 17 0.339986 1 Xe py 12 0.238581 1 Xe pz - 14 0.200472 1 Xe py 21 0.197157 1 Xe pz - - Vector 26 Occ=2.000000D+00 E=-5.012947D-01 - MO Center= 5.8D-15, -8.2D-15, 5.4D-15, r^2= 1.7D+00 + 16 0.852686 1 Xe px 13 0.502785 1 Xe px + 17 -0.375323 1 Xe py 18 -0.253176 1 Xe pz + 10 0.225732 1 Xe px 14 -0.221309 1 Xe py + 19 0.186540 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-5.012947D-01 + MO Center= 7.3D-15, -5.8D-15, -4.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.901582 1 Xe py 14 0.531617 1 Xe py - 18 -0.342976 1 Xe pz 11 0.238677 1 Xe py - 15 -0.202235 1 Xe pz 20 0.197237 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-5.012947D-01 - MO Center= -1.3D-14, -1.0D-15, -1.0D-15, r^2= 1.7D+00 + 17 0.669457 1 Xe py 18 0.528966 1 Xe pz + 16 0.451731 1 Xe px 14 0.394744 1 Xe py + 15 0.311904 1 Xe pz 13 0.266362 1 Xe px + 11 0.177226 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-5.012947D-01 + MO Center= 1.4D-15, -2.2D-15, -2.5D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.962410 1 Xe px 13 0.567483 1 Xe px - 10 0.254780 1 Xe px 19 0.210544 1 Xe px - + 18 0.766900 1 Xe pz 17 -0.585661 1 Xe py + 15 0.452201 1 Xe pz 14 -0.345334 1 Xe py + 12 0.203022 1 Xe pz 21 0.167773 1 Xe pz + 11 -0.155043 1 Xe py + Vector 28 Occ=0.000000D+00 E= 3.026488D-01 - MO Center= 2.4D-13, -5.8D-14, -1.0D-13, r^2= 4.2D+00 + MO Center= -8.8D-15, -9.5D-14, -3.8D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.960206 1 Xe s 5 1.770590 1 Xe s @@ -19707,75 +29085,78 @@ set dft:direct F 39 -1.234199 1 Xe dzz 4 0.677757 1 Xe s 28 0.631991 1 Xe dxx 31 0.631991 1 Xe dyy 33 0.631991 1 Xe dzz 3 -0.387807 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 3.355978D-01 - MO Center= -3.0D-14, 1.1D-13, -1.7D-14, r^2= 5.1D+00 + MO Center= 3.6D-14, 7.5D-14, 2.3D-14, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.295413 1 Xe py 17 -1.155330 1 Xe py - 14 -0.461771 1 Xe py 19 -0.333445 1 Xe px - 16 0.297387 1 Xe px 11 -0.196392 1 Xe py - + 20 1.126638 1 Xe py 17 -1.004805 1 Xe py + 19 0.559469 1 Xe px 16 -0.498969 1 Xe px + 21 0.471947 1 Xe pz 18 -0.420912 1 Xe pz + 14 -0.401608 1 Xe py 13 -0.199432 1 Xe px + 11 -0.170805 1 Xe py 15 -0.168233 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 3.355978D-01 - MO Center= 9.2D-16, 1.0D-14, 1.1D-13, r^2= 5.1D+00 + MO Center= -2.5D-14, 2.2D-15, -9.6D-15, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.334655 1 Xe pz 18 -1.190327 1 Xe pz - 15 -0.475759 1 Xe pz 12 -0.202341 1 Xe pz - + 19 1.205733 1 Xe px 16 -1.075347 1 Xe px + 20 -0.592484 1 Xe py 17 0.528413 1 Xe py + 13 -0.429803 1 Xe px 14 0.211200 1 Xe py + 10 -0.182796 1 Xe px + Vector 31 Occ=0.000000D+00 E= 3.355978D-01 - MO Center= -2.1D-13, -5.6D-14, 6.4D-15, r^2= 5.1D+00 + MO Center= 1.5D-16, 2.2D-14, -2.3D-15, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.300296 1 Xe px 16 -1.159684 1 Xe px - 13 -0.463512 1 Xe px 20 0.326043 1 Xe py - 17 -0.290785 1 Xe py 10 -0.197132 1 Xe px - + 21 1.257814 1 Xe pz 18 -1.121796 1 Xe pz + 15 -0.448368 1 Xe pz 20 -0.429770 1 Xe py + 17 0.383296 1 Xe py 19 -0.195589 1 Xe px + 12 -0.190692 1 Xe pz 16 0.174438 1 Xe px + 14 0.153199 1 Xe py + Vector 32 Occ=0.000000D+00 E= 4.356046D-01 - MO Center= -2.8D-15, 5.0D-15, 1.4D-15, r^2= 1.9D+00 + MO Center= -9.8D-16, -1.3D-14, 2.5D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.630690 1 Xe dxy 36 0.675792 1 Xe dxz - 29 0.555983 1 Xe dxy 38 0.432533 1 Xe dyz - 30 0.230411 1 Xe dxz 23 -0.196932 1 Xe dxy - + 38 1.491256 1 Xe dyz 36 -0.916640 1 Xe dxz + 32 0.508443 1 Xe dyz 35 -0.490126 1 Xe dxy + 30 -0.312528 1 Xe dxz 26 -0.180093 1 Xe dyz + 29 -0.167108 1 Xe dxy + Vector 33 Occ=0.000000D+00 E= 4.356046D-01 - MO Center= -2.2D-16, -4.1D-15, 1.1D-14, r^2= 1.9D+00 + MO Center= -6.2D-15, -2.9D-15, 6.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.683831 1 Xe dxz 35 -0.662545 1 Xe dxy - 30 0.574102 1 Xe dxz 29 -0.225894 1 Xe dxy - 24 -0.203350 1 Xe dxz - + 36 1.566128 1 Xe dxz 38 0.830378 1 Xe dyz + 30 0.533971 1 Xe dxz 35 -0.402494 1 Xe dxy + 32 0.283117 1 Xe dyz 24 -0.189135 1 Xe dxz + Vector 34 Occ=0.000000D+00 E= 4.356046D-01 - MO Center= -5.5D-15, 4.8D-17, 9.9D-16, r^2= 1.9D+00 + MO Center= -6.0D-16, 1.5D-14, -5.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.202362 1 Xe dyz 34 -0.683174 1 Xe dxx - 37 0.644129 1 Xe dyy 32 0.409945 1 Xe dyz - 35 -0.302463 1 Xe dxy 28 -0.232928 1 Xe dxx - 31 0.219616 1 Xe dyy - + 35 1.703492 1 Xe dxy 38 0.625239 1 Xe dyz + 29 0.580805 1 Xe dxy 32 0.213175 1 Xe dyz + 23 -0.205724 1 Xe dxy + Vector 35 Occ=0.000000D+00 E= 4.356046D-01 - MO Center= -3.0D-16, 1.1D-15, -4.0D-15, r^2= 1.9D+00 + MO Center= -2.1D-17, 1.7D-15, 1.7D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -0.870395 1 Xe dzz 37 0.801742 1 Xe dyy - 38 -0.674890 1 Xe dyz 33 -0.296761 1 Xe dzz - 31 0.273354 1 Xe dyy 32 -0.230104 1 Xe dyz - 35 0.194100 1 Xe dxy - + 39 -0.923072 1 Xe dzz 37 0.893969 1 Xe dyy + 33 -0.314721 1 Xe dzz 31 0.304799 1 Xe dyy + Vector 36 Occ=0.000000D+00 E= 4.356046D-01 - MO Center= -3.3D-15, 3.5D-16, 9.0D-17, r^2= 1.9D+00 + MO Center= 9.2D-17, 1.2D-15, -4.1D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.093801 1 Xe dyz 34 0.791685 1 Xe dxx - 39 -0.582972 1 Xe dzz 32 0.372931 1 Xe dyz - 35 -0.277553 1 Xe dxy 28 0.269925 1 Xe dxx - 37 -0.208712 1 Xe dyy 33 -0.198764 1 Xe dzz - + 34 1.049073 1 Xe dxx 37 -0.549768 1 Xe dyy + 39 -0.499306 1 Xe dzz 28 0.357681 1 Xe dxx + 31 -0.187443 1 Xe dyy 33 -0.170238 1 Xe dzz + Vector 37 Occ=0.000000D+00 E= 1.350675D+00 - MO Center= -7.2D-17, -6.0D-18, 3.0D-16, r^2= 2.8D+00 + MO Center= 8.8D-17, -1.0D-16, 7.1D-17, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.890815 1 Xe s 34 -2.798972 1 Xe dxx @@ -19783,22 +29164,341 @@ set dft:direct F 28 1.710424 1 Xe dxx 31 1.710424 1 Xe dyy 33 1.710424 1 Xe dzz 4 1.626060 1 Xe s 5 -1.522309 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-6.047923D+00 + MO Center= -5.0D-16, 3.7D-16, 3.7D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.925496 1 Xe py 11 0.567094 1 Xe py + 13 -0.535097 1 Xe px 15 0.522388 1 Xe pz + 10 -0.327879 1 Xe px 12 0.320091 1 Xe pz + 8 -0.166041 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-6.047923D+00 + MO Center= 2.2D-16, 2.1D-16, 1.5D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.065774 1 Xe pz 12 0.653049 1 Xe pz + 14 -0.497454 1 Xe py 11 -0.304813 1 Xe py + 9 -0.191208 1 Xe pz 13 0.180073 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.817140D+00 + MO Center= -1.3D-17, 1.7D-16, -8.6D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.061855 1 Xe dyy 28 -0.649366 1 Xe dxx + 25 -0.422584 1 Xe dyy 33 -0.412489 1 Xe dzz + 22 0.258427 1 Xe dxx 27 0.164157 1 Xe dzz + 30 0.161777 1 Xe dxz + + Vector 20 Occ=1.000000D+00 E=-2.817140D+00 + MO Center= -4.6D-16, -5.8D-17, -2.9D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.992318 1 Xe dzz 28 -0.843893 1 Xe dxx + 27 -0.394910 1 Xe dzz 22 0.335842 1 Xe dxx + 29 -0.200147 1 Xe dxy + + Vector 21 Occ=1.000000D+00 E=-2.817140D+00 + MO Center= -1.4D-15, 5.1D-16, -8.1D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.652893 1 Xe dxz 29 -0.796555 1 Xe dxy + 24 -0.657798 1 Xe dxz 23 0.317003 1 Xe dxy + 32 -0.223095 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.817140D+00 + MO Center= 3.3D-16, 1.7D-16, 9.6D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.669124 1 Xe dxy 30 0.823247 1 Xe dxz + 23 -0.664257 1 Xe dxy 24 -0.327626 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.817140D+00 + MO Center= 5.3D-17, 5.9D-16, 1.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.851523 1 Xe dyz 26 -0.736846 1 Xe dyz + 30 0.205037 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-9.958901D-01 + MO Center= 1.1D-16, -6.2D-15, -1.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.683428 1 Xe s 4 0.565339 1 Xe s + 6 -0.440792 1 Xe s 3 -0.278226 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-5.012947D-01 + MO Center= 5.0D-16, -1.0D-15, -1.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.725294 1 Xe pz 16 0.492180 1 Xe px + 15 0.427668 1 Xe pz 17 -0.404656 1 Xe py + 13 0.290213 1 Xe px 14 -0.238605 1 Xe py + 12 0.192008 1 Xe pz 21 0.158671 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-5.012947D-01 + MO Center= -3.0D-15, 1.5D-15, 1.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.636767 1 Xe pz 16 -0.538060 1 Xe px + 17 0.486885 1 Xe py 15 0.375469 1 Xe pz + 13 -0.317266 1 Xe px 14 0.287091 1 Xe py + 12 0.168572 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-5.012947D-01 + MO Center= 4.8D-15, 3.4D-15, 4.3D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.728858 1 Xe py 16 0.632684 1 Xe px + 14 0.429770 1 Xe py 13 0.373061 1 Xe px + 11 0.192951 1 Xe py 10 0.167491 1 Xe px + 20 0.159450 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 3.026488D-01 + MO Center= 1.5D-15, -8.5D-14, -2.9D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.960206 1 Xe s 5 1.770590 1 Xe s + 34 -1.234199 1 Xe dxx 37 -1.234199 1 Xe dyy + 39 -1.234199 1 Xe dzz 4 0.677757 1 Xe s + 28 0.631991 1 Xe dxx 31 0.631991 1 Xe dyy + 33 0.631991 1 Xe dzz 3 -0.387807 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.355978D-01 + MO Center= 1.0D-13, 9.4D-14, -5.1D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.190022 1 Xe pz 18 -1.061335 1 Xe pz + 20 -0.541838 1 Xe py 17 0.483245 1 Xe py + 15 -0.424202 1 Xe pz 19 -0.308727 1 Xe px + 16 0.275342 1 Xe px 14 0.193147 1 Xe py + 12 -0.180414 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.355978D-01 + MO Center= 4.3D-14, 3.7D-14, 1.1D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.969424 1 Xe px 16 -0.864592 1 Xe px + 20 0.725699 1 Xe py 17 -0.647223 1 Xe py + 21 0.581921 1 Xe pz 18 -0.518993 1 Xe pz + 13 -0.345567 1 Xe px 14 -0.258687 1 Xe py + 15 -0.207435 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 3.355978D-01 + MO Center= -2.3D-14, 2.6D-14, 5.7D-15, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.992384 1 Xe py 17 -0.885069 1 Xe py + 19 -0.877473 1 Xe px 16 0.782584 1 Xe px + 14 -0.353751 1 Xe py 13 0.312789 1 Xe px + 21 0.224208 1 Xe pz 18 -0.199962 1 Xe pz + 11 -0.150451 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.356046D-01 + MO Center= -1.3D-13, -6.6D-14, 6.0D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.403103 1 Xe dxy 38 -0.919415 1 Xe dyz + 36 -0.700098 1 Xe dxz 29 0.478387 1 Xe dxy + 32 -0.313474 1 Xe dyz 30 -0.238698 1 Xe dxz + 23 -0.169447 1 Xe dxy + + Vector 33 Occ=0.000000D+00 E= 4.356046D-01 + MO Center= 5.6D-15, -6.5D-15, 8.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.328227 1 Xe dyz 35 1.128127 1 Xe dxy + 36 0.516179 1 Xe dxz 32 0.452859 1 Xe dyz + 29 0.384635 1 Xe dxy 30 0.175991 1 Xe dxz + 26 -0.160405 1 Xe dyz + + Vector 34 Occ=0.000000D+00 E= 4.356046D-01 + MO Center= -6.9D-15, 4.3D-15, -3.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.596135 1 Xe dxz 38 -0.832974 1 Xe dyz + 30 0.544202 1 Xe dxz 32 -0.284002 1 Xe dyz + 35 0.250528 1 Xe dxy 24 -0.192759 1 Xe dxz + + Vector 35 Occ=0.000000D+00 E= 4.356046D-01 + MO Center= -9.7D-17, -5.6D-17, 1.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.932027 1 Xe dxx 39 -0.883791 1 Xe dzz + 28 0.317775 1 Xe dxx 33 -0.301328 1 Xe dzz + + Vector 36 Occ=0.000000D+00 E= 4.356046D-01 + MO Center= 1.9D-17, -9.3D-16, -8.8D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.048217 1 Xe dyy 39 -0.565812 1 Xe dzz + 34 -0.482405 1 Xe dxx 31 0.357389 1 Xe dyy + 33 -0.192913 1 Xe dzz 28 -0.164476 1 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.350675D+00 + MO Center= -2.1D-16, -2.2D-16, -2.9D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.890815 1 Xe s 34 -2.798972 1 Xe dxx + 37 -2.798972 1 Xe dyy 39 -2.798972 1 Xe dzz + 28 1.710424 1 Xe dxx 31 1.710424 1 Xe dyy + 33 1.710424 1 Xe dzz 4 1.626060 1 Xe s + 5 -1.522309 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.7s wall: 14.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 9 8 7 11 + overlap 1.000 1.000 0.826 0.847 0.778 1.000 0.926 0.874 0.822 0.811 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 12 14 13 15 18 16 16 19 20 + overlap 0.670 0.808 0.858 0.573 1.000 0.959 0.703 0.709 0.985 0.853 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 21 23 24 26 27 25 28 30 31 + overlap 0.790 0.819 0.973 1.000 0.861 0.817 0.835 1.000 0.906 0.914 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 34 32 33 36 35 37 38 39 + overlap 0.992 0.856 0.734 0.849 0.875 0.875 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 7.49E-4 1.00E-3 2.72E-4 2.74E-4 2.75E-4 5.50E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.2 1.2 1.2 1.2 1.2 1.2 0.23 0.0 0.0 0.0 +dft:xcrho 40 51 60 0.30 0.31 0.32 0.30 0.31 0.32 5.34E-3 0.0 0.0 0.0 +dft:tabcd 40 50 58 0.20 0.20 0.21 0.20 0.20 0.21 3.64E-3 0.0 0.0 0.0 +dft:ebf 40 51 60 4.40E-2 4.75E-2 5.00E-2 4.79E-2 4.96E-2 5.27E-2 8.79E-4 0.0 0.0 0.0 +dft:excf 40 50 58 7.10E-2 7.82E-2 8.40E-2 7.39E-2 7.94E-2 8.46E-2 1.46E-3 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 2.79E-3 2.79E-3 2.79E-3 2.54E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.24E-5 4.34E-5 4.53E-5 9.06E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.60E-3 1.60E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.75E-3 5.00E-3 5.16E-3 5.16E-3 5.16E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.2 1.2 1.2 1.2 1.2 1.2 0.23 0.0 0.0 0.0 +dft:dgemm 76 76 76 6.00E-3 6.00E-3 6.00E-3 4.79E-3 4.88E-3 4.91E-3 6.46E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 9.25E-3 1.10E-2 1.24E-2 1.25E-2 1.25E-2 1.25E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.28D+02 + with a timing overhead of 6.56D-05s + + + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm08-hx uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F T F F F 1.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -19816,12 +29516,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M08-HX Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -19833,7 +29533,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19848,7 +29548,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19857,18 +29557,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M08-HX Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -19877,206 +29571,221 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 65.9 + Time prior to 1st pass: 65.9 - Time after variat. SCF: 792.8 - Time prior to 1st pass: 792.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.1467949972 -7.23D+03 1.35D-02 7.17D-02 795.3 - d= 0,ls=0.0,diis 2 -7233.1511915931 -4.40D-03 2.24D-03 1.30D-03 797.8 - d= 0,ls=0.0,diis 3 -7233.1512968442 -1.05D-04 2.57D-04 1.87D-05 800.3 - d= 0,ls=0.0,diis 4 -7233.1512990877 -2.24D-06 2.51D-05 3.48D-07 802.8 - d= 0,ls=0.0,diis 5 -7233.1512991260 -3.83D-08 4.76D-06 2.61D-09 805.3 + d= 0,ls=0.0,diis 1 -7233.1467932541 -7.23D+03 6.73D-03 1.79D-02 66.2 + 6.73D-03 1.79D-02 + d= 0,ls=0.0,diis 2 -7233.1511902683 -4.40D-03 1.12D-03 3.25D-04 66.4 + 1.12D-03 3.25D-04 + d= 0,ls=0.0,diis 3 -7233.1512968533 -1.07D-04 1.28D-04 4.66D-06 66.6 + 1.28D-04 4.66D-06 + d= 0,ls=0.0,diis 4 -7233.1512990874 -2.23D-06 1.25D-05 8.65D-08 66.8 + 1.25D-05 8.65D-08 + d= 0,ls=0.0,diis 5 -7233.1512991256 -3.82D-08 2.38D-06 6.54D-10 67.1 + 2.38D-06 6.54D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7233.151299125982 - One electron energy = -9932.439624332783 - Coulomb energy = 2880.112490113474 - Exchange-Corr. energy = -180.824164906674 + Total DFT energy = -7233.151299125561 + One electron energy = -9932.439621055362 + Coulomb energy = 2880.112486737495 + Exchange-Corr. energy = -180.824164807694 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000030097 - Total iterative time = 12.5s + Total iterative time = 1.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-6.068282D+00 - MO Center= 2.3D-16, 1.1D-16, -1.4D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-6.068282D+00 + MO Center= -1.2D-16, -6.3D-16, 2.5D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.159250 1 Xe pz 12 0.708879 1 Xe pz - 9 -0.207449 1 Xe pz 14 0.206447 1 Xe py - 13 -0.192036 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-6.068282D+00 - MO Center= 2.3D-16, 2.0D-16, -4.4D-16, r^2= 1.9D-01 + 15 1.044011 1 Xe pz 12 0.638411 1 Xe pz + 13 0.537650 1 Xe px 10 0.328772 1 Xe px + 14 -0.210553 1 Xe py 9 -0.186827 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-6.068282D+00 + MO Center= 1.2D-15, 3.3D-16, 1.8D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.174104 1 Xe py 11 0.717962 1 Xe py - 8 -0.210107 1 Xe py 15 -0.195691 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.816464D+00 - MO Center= -7.4D-17, -7.0D-18, 9.3D-17, r^2= 2.5D-01 + 13 0.916844 1 Xe px 14 0.686591 1 Xe py + 10 0.560648 1 Xe px 11 0.419849 1 Xe py + 15 -0.333691 1 Xe pz 12 -0.204051 1 Xe pz + 7 -0.164070 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.816465D+00 + MO Center= -1.9D-16, -2.6D-16, -3.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.841473 1 Xe dxz 24 -0.731920 1 Xe dxz - 32 0.215521 1 Xe dyz 29 0.183133 1 Xe dxy - - Vector 20 Occ=2.000000D+00 E=-2.816464D+00 - MO Center= -4.8D-16, 2.3D-16, 4.4D-17, r^2= 2.5D-01 + 33 1.073410 1 Xe dzz 31 -0.604341 1 Xe dyy + 28 -0.469069 1 Xe dxx 27 -0.426642 1 Xe dzz + 25 0.240204 1 Xe dyy 22 0.186438 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.816465D+00 + MO Center= -3.8D-16, 1.9D-16, -2.5D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.845798 1 Xe dxy 23 -0.733639 1 Xe dxy - 32 -0.250530 1 Xe dyz 30 -0.154083 1 Xe dxz - - Vector 21 Occ=2.000000D+00 E=-2.816464D+00 - MO Center= 1.8D-17, 7.6D-17, 1.2D-16, r^2= 2.5D-01 + 28 0.970201 1 Xe dxx 31 -0.887112 1 Xe dyy + 22 -0.385620 1 Xe dxx 25 0.352595 1 Xe dyy + 29 -0.151609 1 Xe dxy + + Vector 21 Occ=1.000000D+00 E=-2.816465D+00 + MO Center= -7.2D-17, 2.2D-16, -1.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.832313 1 Xe dyz 26 -0.728279 1 Xe dyz - 30 -0.242019 1 Xe dxz 29 0.228355 1 Xe dxy - - Vector 22 Occ=2.000000D+00 E=-2.816464D+00 - MO Center= -1.7D-16, 4.0D-17, -7.1D-17, r^2= 2.5D-01 + 32 1.718050 1 Xe dyz 29 0.694983 1 Xe dxy + 26 -0.682864 1 Xe dyz 23 -0.276231 1 Xe dxy + 30 -0.202683 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.816465D+00 + MO Center= -1.7D-16, -1.9D-17, 8.2D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.042244 1 Xe dyy 33 -0.747400 1 Xe dzz - 25 -0.414255 1 Xe dyy 27 0.297065 1 Xe dzz - 28 -0.294844 1 Xe dxx 32 0.164000 1 Xe dyz - - Vector 23 Occ=2.000000D+00 E=-2.816464D+00 - MO Center= 2.7D-17, -6.8D-17, 5.8D-17, r^2= 2.5D-01 + 29 1.703766 1 Xe dxy 23 -0.677186 1 Xe dxy + 32 -0.653671 1 Xe dyz 30 0.376338 1 Xe dxz + 26 0.259811 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.816465D+00 + MO Center= -6.1D-17, -5.3D-17, 3.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.035599 1 Xe dxx 33 -0.771805 1 Xe dzz - 22 -0.411614 1 Xe dxx 27 0.306765 1 Xe dzz - 31 -0.263794 1 Xe dyy - - Vector 24 Occ=2.000000D+00 E=-9.767347D-01 - MO Center= -7.3D-16, -2.9D-15, -1.3D-15, r^2= 1.2D+00 + 30 1.819209 1 Xe dxz 24 -0.723071 1 Xe dxz + 32 0.328153 1 Xe dyz 29 -0.272070 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-9.767347D-01 + MO Center= -1.4D-15, -3.5D-16, -6.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.699757 1 Xe s 4 0.459489 1 Xe s 6 -0.364397 1 Xe s 3 -0.268259 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-4.956696D-01 - MO Center= 1.9D-15, -1.4D-15, -1.6D-15, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-4.956697D-01 + MO Center= 6.3D-15, -3.7D-16, 8.3D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.934284 1 Xe px 13 0.548386 1 Xe px - 10 0.245326 1 Xe px 19 0.215742 1 Xe px - 17 0.182445 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-4.956696D-01 - MO Center= 7.4D-16, 1.2D-15, 1.9D-15, r^2= 1.7D+00 + 16 0.915601 1 Xe px 13 0.537420 1 Xe px + 10 0.240420 1 Xe px 17 0.217275 1 Xe py + 19 0.211428 1 Xe px 18 0.172485 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-4.956697D-01 + MO Center= -1.8D-15, -4.4D-15, 2.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.914434 1 Xe pz 15 0.536736 1 Xe pz - 17 0.278514 1 Xe py 12 0.240114 1 Xe pz - 21 0.211159 1 Xe pz 14 0.163476 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-4.956696D-01 - MO Center= 3.1D-16, 6.8D-16, -8.6D-16, r^2= 1.7D+00 + 17 0.895913 1 Xe py 14 0.525864 1 Xe py + 18 -0.296767 1 Xe pz 11 0.235250 1 Xe py + 20 0.206882 1 Xe py 15 -0.174190 1 Xe pz + 16 -0.156697 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-4.956697D-01 + MO Center= -2.2D-15, 1.8D-15, -1.8D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.896899 1 Xe py 14 0.526443 1 Xe py - 18 -0.264542 1 Xe pz 11 0.235509 1 Xe py - 20 0.207110 1 Xe py 16 -0.202174 1 Xe px - 15 -0.155275 1 Xe pz - + 18 0.893008 1 Xe pz 15 0.524159 1 Xe pz + 17 0.255766 1 Xe py 12 0.234488 1 Xe pz + 16 -0.228923 1 Xe px 21 0.206211 1 Xe pz + 14 0.150124 1 Xe py + Vector 28 Occ=0.000000D+00 E= 2.872449D-01 - MO Center= 1.2D-15, -5.2D-15, -3.4D-14, r^2= 4.4D+00 + MO Center= -6.9D-14, -8.0D-14, 9.2D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.339172 1 Xe s 5 1.667386 1 Xe s + 6 5.339171 1 Xe s 5 1.667387 1 Xe s 34 -1.417005 1 Xe dxx 37 -1.417005 1 Xe dyy 39 -1.417005 1 Xe dzz 4 0.781831 1 Xe s 28 0.743101 1 Xe dxx 31 0.743101 1 Xe dyy 33 0.743101 1 Xe dzz 3 -0.381261 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 3.114201D-01 - MO Center= 1.6D-15, 1.4D-14, 4.4D-15, r^2= 5.0D+00 + + Vector 29 Occ=0.000000D+00 E= 3.114202D-01 + MO Center= 6.0D-15, 7.0D-14, 1.1D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.325846 1 Xe py 17 -1.190695 1 Xe py - 14 -0.474423 1 Xe py 11 -0.201116 1 Xe py - 19 -0.153487 1 Xe px - - Vector 30 Occ=0.000000D+00 E= 3.114201D-01 - MO Center= 7.4D-15, -2.5D-15, 3.0D-14, r^2= 5.0D+00 + 20 1.321642 1 Xe py 17 -1.186919 1 Xe py + 14 -0.472919 1 Xe py 21 0.206377 1 Xe pz + 11 -0.200479 1 Xe py 18 -0.185340 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.114202D-01 + MO Center= 9.0D-14, -1.6D-15, -4.1D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.293268 1 Xe pz 18 -1.161438 1 Xe pz - 15 -0.462766 1 Xe pz 19 0.345091 1 Xe px - 16 -0.309914 1 Xe px 12 -0.196175 1 Xe pz - - Vector 31 Occ=0.000000D+00 E= 3.114201D-01 - MO Center= -4.9D-15, -1.4D-15, 4.0D-15, r^2= 5.0D+00 + 19 1.222810 1 Xe px 16 -1.098162 1 Xe px + 21 -0.552632 1 Xe pz 18 0.496299 1 Xe pz + 13 -0.437554 1 Xe px 15 0.197746 1 Xe pz + 10 -0.185487 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.114202D-01 + MO Center= -2.4D-14, 1.3D-14, -6.1D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.287706 1 Xe px 16 -1.156443 1 Xe px - 13 -0.460776 1 Xe px 21 -0.329976 1 Xe pz - 18 0.296340 1 Xe pz 10 -0.195331 1 Xe px - 20 0.183744 1 Xe py 17 -0.165014 1 Xe py - + 21 1.205338 1 Xe pz 18 -1.082472 1 Xe pz + 19 0.542276 1 Xe px 16 -0.486999 1 Xe px + 15 -0.431302 1 Xe pz 20 -0.232228 1 Xe py + 17 0.208555 1 Xe py 13 -0.194041 1 Xe px + 12 -0.182837 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 4.233419D-01 - MO Center= 1.9D-16, 1.5D-15, -3.2D-16, r^2= 1.9D+00 + MO Center= -6.3D-15, -3.5D-16, 3.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.694782 1 Xe dxy 29 0.571583 1 Xe dxy - 38 -0.564900 1 Xe dyz 36 -0.329591 1 Xe dxz - 23 -0.201962 1 Xe dxy 32 -0.190519 1 Xe dyz - + 34 1.026135 1 Xe dxx 39 -0.703917 1 Xe dzz + 28 0.346075 1 Xe dxx 37 -0.322217 1 Xe dyy + 33 -0.237404 1 Xe dzz + Vector 33 Occ=0.000000D+00 E= 4.233419D-01 - MO Center= 3.4D-16, 3.9D-17, 3.8D-15, r^2= 1.9D+00 + MO Center= -7.4D-16, 1.2D-15, 2.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.721843 1 Xe dxz 30 0.580710 1 Xe dxz - 38 -0.526916 1 Xe dyz 24 -0.205187 1 Xe dxz - 32 -0.177708 1 Xe dyz 35 0.166326 1 Xe dxy - + 37 0.998845 1 Xe dyy 39 -0.778471 1 Xe dzz + 31 0.336871 1 Xe dyy 33 -0.262548 1 Xe dzz + 34 -0.220374 1 Xe dxx + Vector 34 Occ=0.000000D+00 E= 4.233419D-01 - MO Center= -1.9D-15, 1.6D-15, -5.8D-15, r^2= 1.9D+00 + MO Center= -6.4D-16, 2.0D-15, -2.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.612992 1 Xe dyz 35 0.621927 1 Xe dxy - 32 0.543999 1 Xe dyz 36 0.452587 1 Xe dxz - 29 0.209752 1 Xe dxy 26 -0.192215 1 Xe dyz - 37 -0.170424 1 Xe dyy 39 0.162754 1 Xe dzz - 30 0.152640 1 Xe dxz - + 38 1.743665 1 Xe dyz 32 0.588070 1 Xe dyz + 36 -0.511424 1 Xe dxz 26 -0.207787 1 Xe dyz + 30 -0.172483 1 Xe dxz + Vector 35 Occ=0.000000D+00 E= 4.233419D-01 - MO Center= -1.5D-15, -1.2D-15, -6.6D-16, r^2= 1.9D+00 + MO Center= 1.7D-15, -1.4D-15, -5.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.010628 1 Xe dzz 37 -0.678397 1 Xe dyy - 33 0.340845 1 Xe dzz 34 -0.332231 1 Xe dxx - 38 -0.312647 1 Xe dyz 31 -0.228797 1 Xe dyy - + 35 1.696423 1 Xe dxy 36 0.638599 1 Xe dxz + 29 0.572137 1 Xe dxy 30 0.215374 1 Xe dxz + 23 -0.202158 1 Xe dxy + Vector 36 Occ=0.000000D+00 E= 4.233419D-01 - MO Center= -3.7D-15, -5.3D-15, -7.0D-16, r^2= 1.9D+00 + MO Center= 2.1D-15, 8.2D-16, -6.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.990894 1 Xe dxx 37 -0.782387 1 Xe dyy - 28 0.334190 1 Xe dxx 31 -0.263869 1 Xe dyy - 39 -0.208507 1 Xe dzz - + 36 1.623328 1 Xe dxz 35 -0.651211 1 Xe dxy + 30 0.547485 1 Xe dxz 38 0.495261 1 Xe dyz + 29 -0.219628 1 Xe dxy 24 -0.193447 1 Xe dxz + 32 0.167032 1 Xe dyz + Vector 37 Occ=0.000000D+00 E= 1.350771D+00 - MO Center= -3.7D-17, -2.0D-16, -1.0D-16, r^2= 2.6D+00 + MO Center= 5.0D-17, 2.7D-16, -5.3D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.584391 1 Xe s 34 -2.728108 1 Xe dxx @@ -20084,22 +29793,339 @@ set dft:direct F 28 1.728359 1 Xe dxx 31 1.728359 1 Xe dyy 33 1.728359 1 Xe dzz 5 -1.696694 1 Xe s 4 1.684529 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-6.068282D+00 + MO Center= 6.2D-17, -3.5D-16, 6.9D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.028332 1 Xe px 10 0.628822 1 Xe px + 15 0.603746 1 Xe pz 12 0.369189 1 Xe pz + 7 -0.184021 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-6.068282D+00 + MO Center= 2.8D-16, -8.6D-16, 2.7D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.088409 1 Xe py 11 0.665560 1 Xe py + 15 0.437522 1 Xe pz 12 0.267544 1 Xe pz + 13 -0.217486 1 Xe px 8 -0.194772 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.816465D+00 + MO Center= -3.3D-17, 8.4D-16, -4.6D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.954577 1 Xe dyy 33 -0.908225 1 Xe dzz + 25 -0.379410 1 Xe dyy 27 0.360987 1 Xe dzz + + Vector 20 Occ=1.000000D+00 E=-2.816465D+00 + MO Center= 5.7D-16, -9.5D-17, -9.0D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.071117 1 Xe dxx 33 -0.580386 1 Xe dzz + 31 -0.490731 1 Xe dyy 22 -0.425731 1 Xe dxx + 27 0.230683 1 Xe dzz 30 0.203696 1 Xe dxz + 25 0.195048 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.816465D+00 + MO Center= 5.9D-17, 2.0D-16, 1.7D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.750579 1 Xe dxy 23 -0.695793 1 Xe dxy + 32 -0.542367 1 Xe dyz 30 0.355286 1 Xe dxz + 26 0.215571 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.816465D+00 + MO Center= 4.0D-16, 1.8D-16, -7.8D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.636500 1 Xe dxz 32 -0.688242 1 Xe dyz + 24 -0.650450 1 Xe dxz 29 -0.550227 1 Xe dxy + 26 0.273552 1 Xe dyz 23 0.218695 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.816465D+00 + MO Center= 2.9D-16, 7.5D-16, 2.1D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.650035 1 Xe dyz 30 0.797840 1 Xe dxz + 26 -0.655830 1 Xe dyz 29 0.348195 1 Xe dxy + 24 -0.317113 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-9.767347D-01 + MO Center= -3.2D-15, -1.4D-15, -3.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.699757 1 Xe s 4 0.459489 1 Xe s + 6 -0.364397 1 Xe s 3 -0.268259 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.956697D-01 + MO Center= -7.9D-16, -1.7D-15, -2.7D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.908005 1 Xe py 14 0.532962 1 Xe py + 16 -0.299060 1 Xe px 11 0.238426 1 Xe py + 20 0.209674 1 Xe py 13 -0.175536 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-4.956697D-01 + MO Center= -6.1D-16, -1.4D-15, -1.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.721116 1 Xe pz 16 -0.605310 1 Xe px + 15 0.423266 1 Xe pz 13 -0.355293 1 Xe px + 12 0.189352 1 Xe pz 17 -0.169927 1 Xe py + 21 0.166518 1 Xe pz 10 -0.158944 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-4.956697D-01 + MO Center= 1.9D-16, -2.5D-15, 7.5D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.677825 1 Xe px 18 0.627616 1 Xe pz + 13 0.397856 1 Xe px 15 0.368385 1 Xe pz + 17 0.248869 1 Xe py 10 0.177985 1 Xe px + 12 0.164801 1 Xe pz 19 0.156522 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 2.872449D-01 + MO Center= -1.0D-13, -9.5D-14, 9.5D-14, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.339171 1 Xe s 5 1.667387 1 Xe s + 34 -1.417005 1 Xe dxx 37 -1.417005 1 Xe dyy + 39 -1.417005 1 Xe dzz 4 0.781831 1 Xe s + 28 0.743101 1 Xe dxx 31 0.743101 1 Xe dyy + 33 0.743101 1 Xe dzz 3 -0.381261 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.114202D-01 + MO Center= 8.8D-15, 2.3D-16, 3.2D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.021078 1 Xe px 16 -0.916994 1 Xe px + 21 0.857786 1 Xe pz 18 -0.770347 1 Xe pz + 13 -0.365369 1 Xe px 15 -0.306939 1 Xe pz + 10 -0.154886 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 3.114202D-01 + MO Center= 4.0D-16, 4.0D-16, 1.1D-16, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.095868 1 Xe py 17 -0.984160 1 Xe py + 21 0.664682 1 Xe pz 18 -0.596927 1 Xe pz + 19 -0.397624 1 Xe px 14 -0.392131 1 Xe py + 16 0.357092 1 Xe px 15 -0.237841 1 Xe pz + 11 -0.166231 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 3.114202D-01 + MO Center= 1.1D-13, 9.1D-14, -9.5D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.789453 1 Xe pz 19 0.774680 1 Xe px + 20 0.759914 1 Xe py 18 0.708979 1 Xe pz + 16 -0.695712 1 Xe px 17 -0.682452 1 Xe py + 15 0.282487 1 Xe pz 13 -0.277201 1 Xe px + 14 -0.271918 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.233419D-01 + MO Center= -5.5D-15, -1.6D-15, -2.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.014325 1 Xe dzz 34 -0.740604 1 Xe dxx + 33 0.342092 1 Xe dzz 37 -0.273721 1 Xe dyy + 28 -0.249777 1 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 4.233419D-01 + MO Center= -2.8D-15, 7.4D-15, 1.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013209 1 Xe dyy 34 -0.743654 1 Xe dxx + 31 0.341716 1 Xe dyy 39 -0.269555 1 Xe dzz + 28 -0.250805 1 Xe dxx + + Vector 34 Occ=0.000000D+00 E= 4.233419D-01 + MO Center= -5.4D-16, 7.4D-16, -9.1D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.376401 1 Xe dyz 36 -1.120485 1 Xe dxz + 32 0.464206 1 Xe dyz 35 -0.393170 1 Xe dxy + 30 -0.377896 1 Xe dxz 26 -0.164022 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 4.233419D-01 + MO Center= 4.5D-16, 1.4D-15, 3.2D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.656650 1 Xe dxy 38 0.696365 1 Xe dyz + 29 0.558723 1 Xe dxy 36 0.274110 1 Xe dxz + 32 0.234857 1 Xe dyz 23 -0.197418 1 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 4.233419D-01 + MO Center= 1.0D-15, 9.1D-16, -1.0D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.404964 1 Xe dxz 38 0.961844 1 Xe dyz + 35 -0.636774 1 Xe dxy 30 0.473839 1 Xe dxz + 32 0.324392 1 Xe dyz 29 -0.214759 1 Xe dxy + 24 -0.167425 1 Xe dxz + + Vector 37 Occ=0.000000D+00 E= 1.350771D+00 + MO Center= 6.0D-17, 6.3D-16, -4.5D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.584391 1 Xe s 34 -2.728108 1 Xe dxx + 37 -2.728108 1 Xe dyy 39 -2.728108 1 Xe dzz + 28 1.728359 1 Xe dxx 31 1.728359 1 Xe dyy + 33 1.728359 1 Xe dzz 5 -1.696694 1 Xe s + 4 1.684529 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.4s wall: 14.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 9 8 10 + overlap 1.000 1.000 0.960 0.905 0.944 1.000 0.974 0.996 0.973 0.607 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 10 11 12 15 18 17 16 19 20 + overlap 0.677 0.758 0.610 0.702 1.000 0.956 0.837 0.817 0.876 0.874 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 23 21 22 24 27 25 26 28 30 31 + overlap 0.834 0.990 0.832 1.000 0.855 0.952 0.807 1.000 0.857 0.763 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 32 33 34 35 36 37 38 39 + overlap 0.901 0.839 0.839 0.894 0.932 0.960 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.55E-4 2.57E-4 2.58E-4 5.15E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.22 0.0 0.0 0.0 +dft:xcrho 35 51 65 0.31 0.32 0.32 0.31 0.32 0.32 4.94E-3 0.0 0.0 0.0 +dft:tabcd 35 51 65 0.20 0.20 0.22 0.20 0.21 0.22 3.41E-3 0.0 0.0 0.0 +dft:ebf 35 51 65 4.30E-2 4.85E-2 5.20E-2 4.85E-2 5.00E-2 5.09E-2 7.83E-4 0.0 0.0 0.0 +dft:excf 35 51 65 2.40E-2 2.55E-2 2.70E-2 2.43E-2 2.61E-2 2.75E-2 4.23E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.82E-3 2.82E-3 2.82E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.17E-5 4.41E-5 4.70E-5 9.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 1.62E-3 1.62E-3 1.63E-3 1.63E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.50E-3 5.00E-3 5.15E-3 5.15E-3 5.15E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.22 0.0 0.0 0.0 +dft:dgemm 76 76 76 5.00E-3 6.50E-3 7.00E-3 4.80E-3 4.88E-3 4.91E-3 6.47E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.00E-2 1.20E-2 1.22E-2 1.23E-2 1.23E-2 1.23E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.30D+02 + with a timing overhead of 1.65D-04s + + + Task times cpu: 1.3s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm08-so uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F T F F F 1.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -20117,12 +30143,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M08-SO Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -20134,7 +30160,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20149,7 +30175,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20158,18 +30184,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M08-SO Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -20178,132 +30198,145 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 67.3 + Time prior to 1st pass: 67.3 - Time after variat. SCF: 807.2 - Time prior to 1st pass: 807.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.5514629553 -7.23D+03 1.29D-02 8.18D-02 809.7 - d= 0,ls=0.0,diis 2 -7233.5558765892 -4.41D-03 2.30D-03 1.43D-03 812.2 - d= 0,ls=0.0,diis 3 -7233.5560114644 -1.35D-04 3.28D-04 2.11D-05 814.7 - d= 0,ls=0.0,diis 4 -7233.5560146789 -3.21D-06 3.17D-05 5.40D-07 817.2 - d= 0,ls=0.0,diis 5 -7233.5560147385 -5.96D-08 4.74D-06 2.34D-09 819.7 + d= 0,ls=0.0,diis 1 -7233.5514614974 -7.23D+03 6.46D-03 2.05D-02 67.5 + 6.46D-03 2.05D-02 + d= 0,ls=0.0,diis 2 -7233.5558754975 -4.41D-03 1.15D-03 3.58D-04 67.7 + 1.15D-03 3.58D-04 + d= 0,ls=0.0,diis 3 -7233.5560114739 -1.36D-04 1.64D-04 5.28D-06 68.0 + 1.64D-04 5.28D-06 + d= 0,ls=0.0,diis 4 -7233.5560146787 -3.20D-06 1.58D-05 1.34D-07 68.2 + 1.58D-05 1.34D-07 + d= 0,ls=0.0,diis 5 -7233.5560147381 -5.94D-08 2.37D-06 5.85D-10 68.4 + 2.37D-06 5.85D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7233.556014738549 - One electron energy = -9932.407416953445 - Coulomb energy = 2880.078827981746 - Exchange-Corr. energy = -181.227425766850 + Total DFT energy = -7233.556014738092 + One electron energy = -9932.407414373971 + Coulomb energy = 2880.078825326591 + Exchange-Corr. energy = -181.227425690712 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000029705 - Total iterative time = 12.5s + Total iterative time = 1.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-6.082299D+00 - MO Center= 4.2D-16, -1.5D-16, -3.7D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-6.082299D+00 + MO Center= -7.7D-16, -7.4D-16, 2.3D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.859103 1 Xe py 15 0.807311 1 Xe pz - 11 0.525393 1 Xe py 12 0.493719 1 Xe pz - 13 -0.181776 1 Xe px 8 -0.153755 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-6.082299D+00 - MO Center= 3.2D-16, -4.1D-16, 5.8D-16, r^2= 1.9D-01 + 14 0.891431 1 Xe py 13 -0.757289 1 Xe px + 11 0.545164 1 Xe py 10 -0.463127 1 Xe px + 15 -0.233916 1 Xe pz 8 -0.159541 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-6.082299D+00 + MO Center= 1.3D-16, -3.2D-16, 4.4D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.872484 1 Xe pz 14 0.812691 1 Xe py - 12 -0.533576 1 Xe pz 11 0.497010 1 Xe py - 9 0.156150 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.824792D+00 - MO Center= 2.0D-16, 1.4D-15, 2.9D-16, r^2= 2.5D-01 + 15 1.021984 1 Xe pz 12 0.625005 1 Xe pz + 13 -0.574503 1 Xe px 10 -0.351343 1 Xe px + 14 -0.219879 1 Xe py 9 -0.182907 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.824792D+00 + MO Center= -4.2D-17, 6.4D-16, 1.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.849013 1 Xe dyz 26 -0.734978 1 Xe dyz - 30 0.270893 1 Xe dxz - - Vector 20 Occ=2.000000D+00 E=-2.824792D+00 - MO Center= -6.1D-16, 2.8D-16, 1.5D-16, r^2= 2.5D-01 + 31 1.007305 1 Xe dyy 33 -0.833453 1 Xe dzz + 25 -0.400402 1 Xe dyy 27 0.331296 1 Xe dzz + 28 -0.173853 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.824792D+00 + MO Center= -3.0D-16, 4.7D-16, -6.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.721471 1 Xe dxy 30 0.719098 1 Xe dxz - 23 -0.684281 1 Xe dxy 24 -0.285840 1 Xe dxz - - Vector 21 Occ=2.000000D+00 E=-2.824792D+00 - MO Center= -3.7D-16, 2.7D-17, 2.8D-17, r^2= 2.5D-01 + 28 0.977035 1 Xe dxx 29 0.740352 1 Xe dxy + 33 -0.628226 1 Xe dzz 22 -0.388369 1 Xe dxx + 31 -0.348808 1 Xe dyy 23 -0.294288 1 Xe dxy + 27 0.249719 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.824792D+00 + MO Center= 9.8D-17, -7.5D-17, 3.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.703063 1 Xe dxz 29 -0.726425 1 Xe dxy - 24 -0.676964 1 Xe dxz 23 0.288752 1 Xe dxy - 32 -0.252382 1 Xe dyz - - Vector 22 Occ=2.000000D+00 E=-2.824792D+00 - MO Center= -2.5D-16, -9.4D-17, -8.9D-17, r^2= 2.5D-01 + 32 1.622967 1 Xe dyz 29 0.763259 1 Xe dxy + 26 -0.645126 1 Xe dyz 30 0.357393 1 Xe dxz + 23 -0.303394 1 Xe dxy 28 -0.206445 1 Xe dxx + 33 0.174253 1 Xe dzz + + Vector 22 Occ=1.000000D+00 E=-2.824792D+00 + MO Center= 5.1D-16, 2.3D-16, -4.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.041163 1 Xe dxx 31 -0.764388 1 Xe dyy - 22 -0.413860 1 Xe dxx 25 0.303843 1 Xe dyy - 33 -0.276775 1 Xe dzz - - Vector 23 Occ=2.000000D+00 E=-2.824792D+00 - MO Center= -5.9D-17, 1.5D-16, -6.6D-16, r^2= 2.5D-01 + 29 1.527390 1 Xe dxy 32 -0.866768 1 Xe dyz + 23 -0.607134 1 Xe dxy 28 -0.367410 1 Xe dxx + 26 0.344538 1 Xe dyz 33 0.210732 1 Xe dzz + 31 0.156677 1 Xe dyy + + Vector 23 Occ=1.000000D+00 E=-2.824792D+00 + MO Center= 1.4D-16, -2.6D-17, 7.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.042728 1 Xe dzz 31 -0.761305 1 Xe dyy - 27 -0.414482 1 Xe dzz 25 0.302617 1 Xe dyy - 28 -0.281423 1 Xe dxx - - Vector 24 Occ=2.000000D+00 E=-9.869288D-01 - MO Center= 3.1D-16, -1.1D-15, 1.4D-15, r^2= 1.2D+00 + 30 1.832479 1 Xe dxz 24 -0.728406 1 Xe dxz + 32 -0.312988 1 Xe dyz 29 -0.169017 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-9.869288D-01 + MO Center= 4.4D-16, -7.5D-16, -1.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.696801 1 Xe s 4 0.457211 1 Xe s 6 -0.372960 1 Xe s 3 -0.267554 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-5.022392D-01 - MO Center= -3.3D-16, -1.5D-15, 1.2D-16, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-5.022393D-01 + MO Center= -3.5D-15, 2.0D-15, -1.6D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.891806 1 Xe px 13 0.523569 1 Xe px - 18 0.349935 1 Xe pz 10 0.234265 1 Xe px - 15 0.205443 1 Xe pz 19 0.204309 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-5.022392D-01 - MO Center= 1.9D-15, -8.6D-17, 2.3D-15, r^2= 1.7D+00 + 16 0.862609 1 Xe px 13 0.506427 1 Xe px + 17 -0.330687 1 Xe py 18 -0.253623 1 Xe pz + 10 0.226596 1 Xe px 19 0.197620 1 Xe px + 14 -0.194142 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-5.022393D-01 + MO Center= 1.4D-15, -1.1D-15, -3.7D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.864351 1 Xe py 14 0.507450 1 Xe py - 18 -0.384352 1 Xe pz 11 0.227053 1 Xe py - 15 -0.225649 1 Xe pz 20 0.198020 1 Xe py - 16 0.151467 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-5.022392D-01 - MO Center= -2.0D-15, 1.8D-15, 6.7D-16, r^2= 1.7D+00 + 17 0.829371 1 Xe py 14 0.486914 1 Xe py + 16 0.397005 1 Xe px 18 0.268895 1 Xe pz + 13 0.233077 1 Xe px 11 0.217864 1 Xe py + 20 0.190005 1 Xe py 15 0.157865 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-5.022393D-01 + MO Center= -8.0D-15, -5.4D-15, 1.4D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.804730 1 Xe pz 15 0.472448 1 Xe pz - 17 0.413120 1 Xe py 16 -0.315456 1 Xe px - 14 0.242538 1 Xe py 12 0.211392 1 Xe pz - 13 -0.185201 1 Xe px 21 0.184361 1 Xe pz - + 18 0.883823 1 Xe pz 15 0.518882 1 Xe pz + 17 -0.347222 1 Xe py 12 0.232168 1 Xe pz + 14 -0.203850 1 Xe py 21 0.202480 1 Xe pz + Vector 28 Occ=0.000000D+00 E= 2.907827D-01 - MO Center= 3.3D-14, -4.0D-14, 1.1D-14, r^2= 4.4D+00 + MO Center= 3.8D-14, -6.9D-14, -8.7D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.322940 1 Xe s 5 1.673607 1 Xe s @@ -20311,73 +30344,80 @@ set dft:direct F 39 -1.409486 1 Xe dzz 4 0.777472 1 Xe s 28 0.737883 1 Xe dxx 31 0.737883 1 Xe dyy 33 0.737883 1 Xe dzz 3 -0.381972 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 3.218505D-01 - MO Center= -2.8D-14, -1.5D-14, 1.7D-14, r^2= 5.0D+00 + + Vector 29 Occ=0.000000D+00 E= 3.218506D-01 + MO Center= -7.5D-14, 1.1D-14, 4.5D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.288445 1 Xe px 16 -1.155915 1 Xe px - 13 -0.460467 1 Xe px 21 -0.372920 1 Xe pz - 18 0.334561 1 Xe pz 10 -0.195199 1 Xe px - - Vector 30 Occ=0.000000D+00 E= 3.218505D-01 - MO Center= 9.4D-16, 3.9D-14, 1.0D-14, r^2= 5.0D+00 + 19 1.072755 1 Xe px 16 -0.962410 1 Xe px + 21 -0.803776 1 Xe pz 18 0.721099 1 Xe pz + 13 -0.383383 1 Xe px 15 0.287255 1 Xe pz + 10 -0.162522 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 3.218506D-01 + MO Center= 1.2D-14, 8.5D-14, 1.8D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.336389 1 Xe py 17 -1.198927 1 Xe py - 14 -0.477602 1 Xe py 11 -0.202463 1 Xe py - - Vector 31 Occ=0.000000D+00 E= 3.218505D-01 - MO Center= -1.1D-14, -6.9D-15, -1.7D-14, r^2= 5.0D+00 + 20 1.281453 1 Xe py 17 -1.149642 1 Xe py + 14 -0.457968 1 Xe py 21 0.354139 1 Xe pz + 18 -0.317712 1 Xe pz 11 -0.194140 1 Xe py + 19 0.184216 1 Xe px 16 -0.165267 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.218506D-01 + MO Center= 2.6D-14, -1.1D-14, 7.7D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.285672 1 Xe pz 18 -1.153427 1 Xe pz - 15 -0.459476 1 Xe pz 19 0.367826 1 Xe px - 16 -0.329991 1 Xe px 12 -0.194779 1 Xe pz - + 21 1.014889 1 Xe pz 18 -0.910497 1 Xe pz + 19 0.785323 1 Xe px 16 -0.704545 1 Xe px + 20 -0.393367 1 Xe py 15 -0.362703 1 Xe pz + 17 0.352905 1 Xe py 13 -0.280661 1 Xe px + 12 -0.153756 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 4.277338D-01 - MO Center= 9.2D-16, -1.9D-15, -5.4D-15, r^2= 1.9D+00 + MO Center= 1.6D-15, 5.6D-15, 9.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.996110 1 Xe dyy 39 -0.779437 1 Xe dzz - 31 0.336454 1 Xe dyy 33 -0.263269 1 Xe dzz - 34 -0.216673 1 Xe dxx - + 34 1.030816 1 Xe dxx 39 -0.686249 1 Xe dzz + 28 0.348177 1 Xe dxx 37 -0.344567 1 Xe dyy + 33 -0.231793 1 Xe dzz + Vector 33 Occ=0.000000D+00 E= 4.277338D-01 - MO Center= 7.6D-15, 2.2D-14, -1.0D-14, r^2= 1.9D+00 + MO Center= 4.8D-15, -9.5D-15, 1.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.585935 1 Xe dxy 38 -0.627464 1 Xe dyz - 36 -0.618203 1 Xe dxz 29 0.535679 1 Xe dxy - 32 -0.211938 1 Xe dyz 30 -0.208809 1 Xe dxz - 23 -0.189311 1 Xe dxy - + 37 0.991314 1 Xe dyy 39 -0.794055 1 Xe dzz + 31 0.334834 1 Xe dyy 33 -0.268206 1 Xe dzz + 34 -0.197259 1 Xe dxx + Vector 34 Occ=0.000000D+00 E= 4.277338D-01 - MO Center= 2.3D-15, -6.2D-16, -3.7D-16, r^2= 1.9D+00 + MO Center= 1.7D-15, -1.1D-14, 1.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.693931 1 Xe dxz 30 0.572156 1 Xe dxz - 35 0.522270 1 Xe dxy 38 -0.372945 1 Xe dyz - 24 -0.202202 1 Xe dxz 29 0.176406 1 Xe dxy - + 35 1.422801 1 Xe dxy 38 -0.981054 1 Xe dyz + 36 -0.563452 1 Xe dxz 29 0.480577 1 Xe dxy + 32 -0.331369 1 Xe dyz 30 -0.190316 1 Xe dxz + 23 -0.169838 1 Xe dxy + Vector 35 Occ=0.000000D+00 E= 4.277338D-01 - MO Center= -3.7D-15, 6.4D-15, -1.0D-14, r^2= 1.9D+00 + MO Center= 8.7D-16, 8.4D-16, 1.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.662453 1 Xe dyz 35 0.715148 1 Xe dxy - 32 0.561524 1 Xe dyz 29 0.241554 1 Xe dxy - 26 -0.198445 1 Xe dyz - + 36 1.508359 1 Xe dxz 35 0.908618 1 Xe dxy + 30 0.509476 1 Xe dxz 38 0.451384 1 Xe dyz + 29 0.306902 1 Xe dxy 24 -0.180051 1 Xe dxz + 32 0.152463 1 Xe dyz + Vector 36 Occ=0.000000D+00 E= 4.277338D-01 - MO Center= -1.9D-15, -7.5D-17, -8.2D-16, r^2= 1.9D+00 + MO Center= -7.5D-16, 3.7D-15, 5.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.020377 1 Xe dxx 39 -0.700543 1 Xe dzz - 28 0.344651 1 Xe dxx 37 -0.319835 1 Xe dyy - 33 -0.236621 1 Xe dzz 36 -0.173285 1 Xe dxz - + 38 1.462281 1 Xe dyz 36 -0.843678 1 Xe dxz + 35 0.674123 1 Xe dxy 32 0.493912 1 Xe dyz + 30 -0.284968 1 Xe dxz 29 0.227697 1 Xe dxy + 26 -0.174550 1 Xe dyz + Vector 37 Occ=0.000000D+00 E= 1.382966D+00 - MO Center= 2.1D-16, -2.0D-16, 8.5D-17, r^2= 2.6D+00 + MO Center= 1.0D-16, -4.5D-16, -5.8D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.588527 1 Xe s 34 -2.724963 1 Xe dxx @@ -20385,22 +30425,336 @@ set dft:direct F 28 1.705827 1 Xe dxx 31 1.705827 1 Xe dyy 33 1.705827 1 Xe dzz 5 -1.674415 1 Xe s 4 1.641519 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-6.082299D+00 + MO Center= -1.3D-16, -1.6D-16, 2.7D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.969307 1 Xe pz 12 0.592790 1 Xe pz + 13 -0.550792 1 Xe px 14 -0.424174 1 Xe py + 10 -0.336842 1 Xe px 11 -0.259408 1 Xe py + 9 -0.173479 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-6.082299D+00 + MO Center= 7.9D-17, 4.4D-16, 1.7D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.009581 1 Xe px 15 0.624562 1 Xe pz + 10 0.617419 1 Xe px 12 0.381957 1 Xe pz + 7 -0.180687 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.824792D+00 + MO Center= -9.2D-18, -4.1D-16, -1.9D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.983418 1 Xe dzz 31 -0.870131 1 Xe dyy + 27 -0.390906 1 Xe dzz 25 0.345875 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.824792D+00 + MO Center= 4.2D-16, -8.0D-17, 2.6D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.062615 1 Xe dxx 31 -0.627199 1 Xe dyy + 33 -0.435416 1 Xe dzz 22 -0.422387 1 Xe dxx + 25 0.249310 1 Xe dyy 27 0.173077 1 Xe dzz + 32 -0.158173 1 Xe dyz 30 -0.153793 1 Xe dxz + + Vector 21 Occ=1.000000D+00 E=-2.824792D+00 + MO Center= 3.2D-17, 8.9D-17, 1.0D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.835426 1 Xe dxy 23 -0.729578 1 Xe dxy + 32 0.282962 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.824792D+00 + MO Center= -6.7D-18, -5.2D-16, 2.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.839309 1 Xe dyz 26 -0.731121 1 Xe dyz + 29 -0.289374 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.824792D+00 + MO Center= 6.1D-17, -6.6D-18, -5.3D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.856663 1 Xe dxz 24 -0.738019 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-9.869288D-01 + MO Center= 3.6D-15, -3.0D-15, -1.3D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.696801 1 Xe s 4 0.457211 1 Xe s + 6 -0.372960 1 Xe s 3 -0.267554 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-5.022393D-01 + MO Center= 2.0D-15, -2.9D-15, 5.9D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.658475 1 Xe pz 17 0.625274 1 Xe py + 15 0.386583 1 Xe pz 14 0.367091 1 Xe py + 16 0.305312 1 Xe px 13 0.179245 1 Xe px + 12 0.172973 1 Xe pz 11 0.164251 1 Xe py + 21 0.150854 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-5.022393D-01 + MO Center= 9.9D-15, -3.6D-15, 2.4D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.849263 1 Xe px 13 0.498592 1 Xe px + 18 -0.440564 1 Xe pz 15 -0.258650 1 Xe pz + 10 0.223090 1 Xe px 19 0.194563 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-5.022393D-01 + MO Center= 2.6D-15, 5.5D-15, -4.0D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.724139 1 Xe py 18 -0.538597 1 Xe pz + 14 0.425133 1 Xe py 16 -0.321417 1 Xe px + 15 -0.316204 1 Xe pz 11 0.190221 1 Xe py + 13 -0.188700 1 Xe px 20 0.165897 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.907827D-01 + MO Center= -6.8D-14, 5.1D-14, -4.7D-14, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.322940 1 Xe s 5 1.673607 1 Xe s + 34 -1.409486 1 Xe dxx 37 -1.409486 1 Xe dyy + 39 -1.409486 1 Xe dzz 4 0.777472 1 Xe s + 28 0.737883 1 Xe dxx 31 0.737883 1 Xe dyy + 33 0.737883 1 Xe dzz 3 -0.381972 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.218506D-01 + MO Center= -2.9D-14, 3.8D-15, 2.5D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.101063 1 Xe pz 18 -0.987807 1 Xe pz + 19 -0.598583 1 Xe px 16 0.537012 1 Xe px + 20 -0.480447 1 Xe py 17 0.431028 1 Xe py + 15 -0.393500 1 Xe pz 13 0.213923 1 Xe px + 14 0.171703 1 Xe py 12 -0.166811 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.218506D-01 + MO Center= 1.3D-14, 3.0D-14, 1.9D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.829318 1 Xe py 21 0.759949 1 Xe pz + 17 -0.744014 1 Xe py 19 0.732243 1 Xe px + 18 -0.681780 1 Xe pz 16 -0.656924 1 Xe px + 14 -0.296383 1 Xe py 15 -0.271592 1 Xe pz + 13 -0.261691 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.218506D-01 + MO Center= 4.4D-14, -6.9D-14, 1.6D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.952360 1 Xe px 20 -0.939613 1 Xe py + 16 -0.854399 1 Xe px 17 0.842964 1 Xe py + 13 -0.340356 1 Xe px 14 0.335801 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.277338D-01 + MO Center= 2.2D-14, -2.5D-15, 2.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.038579 1 Xe dxx 37 -0.645882 1 Xe dyy + 39 -0.392697 1 Xe dzz 28 0.350799 1 Xe dxx + 31 -0.218159 1 Xe dyy + + Vector 33 Occ=0.000000D+00 E= 4.277338D-01 + MO Center= -7.5D-16, -7.9D-15, -4.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.973189 1 Xe dzz 37 -0.826901 1 Xe dyy + 33 0.328712 1 Xe dzz 31 -0.279301 1 Xe dyy + + Vector 34 Occ=0.000000D+00 E= 4.277338D-01 + MO Center= 7.0D-16, -7.8D-16, -5.1D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.660579 1 Xe dyz 36 0.635713 1 Xe dxz + 32 0.560891 1 Xe dyz 35 -0.377905 1 Xe dxy + 30 0.214724 1 Xe dxz 26 -0.198221 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 4.277338D-01 + MO Center= 1.1D-15, 3.3D-15, -8.1D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.631310 1 Xe dxy 38 0.582194 1 Xe dyz + 29 0.551005 1 Xe dxy 36 -0.551298 1 Xe dxz + 32 0.196647 1 Xe dyz 23 -0.194727 1 Xe dxy + 30 -0.186211 1 Xe dxz + + Vector 36 Occ=0.000000D+00 E= 4.277338D-01 + MO Center= 6.1D-16, -3.3D-15, -5.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.610253 1 Xe dxz 35 0.707460 1 Xe dxy + 30 0.543892 1 Xe dxz 38 -0.455153 1 Xe dyz + 29 0.238958 1 Xe dxy 24 -0.192214 1 Xe dxz + 32 -0.153736 1 Xe dyz + + Vector 37 Occ=0.000000D+00 E= 1.382966D+00 + MO Center= -1.2D-15, 6.9D-16, -3.2D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.588527 1 Xe s 34 -2.724963 1 Xe dxx + 37 -2.724963 1 Xe dyy 39 -2.724963 1 Xe dzz + 28 1.705827 1 Xe dxx 31 1.705827 1 Xe dyy + 33 1.705827 1 Xe dzz 5 -1.674415 1 Xe s + 4 1.641519 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.4s wall: 14.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 9 7 8 10 + overlap 1.000 1.000 0.966 0.936 0.969 1.000 0.917 0.914 0.986 0.702 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 13 11 12 15 18 16 17 19 20 + overlap 0.615 0.835 0.916 0.940 1.000 0.823 0.813 0.984 0.963 0.844 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 21 23 24 26 25 27 28 29 30 + overlap 0.786 0.701 0.978 1.000 0.902 0.890 0.837 1.000 0.866 0.814 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 36 35 37 38 39 + overlap 0.681 0.946 0.946 0.764 0.867 0.731 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.55E-4 2.56E-4 2.57E-4 5.15E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:xcrho 40 51 60 0.31 0.32 0.33 0.31 0.32 0.33 5.51E-3 0.0 0.0 0.0 +dft:tabcd 40 50 58 0.20 0.21 0.22 0.20 0.21 0.22 3.76E-3 0.0 0.0 0.0 +dft:ebf 40 51 60 4.90E-2 5.15E-2 5.80E-2 4.84E-2 5.01E-2 5.33E-2 8.89E-4 0.0 0.0 0.0 +dft:excf 40 50 58 2.10E-2 2.45E-2 3.10E-2 2.43E-2 2.60E-2 2.83E-2 4.89E-4 0.0 0.0 0.0 +dft:diag 11 11 11 3.00E-3 3.75E-3 4.00E-3 2.83E-3 2.83E-3 2.83E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.17E-5 4.30E-5 4.58E-5 9.16E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.60E-3 1.60E-3 1.60E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 5.12E-3 5.12E-3 5.12E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 4.75E-3 4.85E-3 4.88E-3 6.43E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.05E-2 1.30E-2 1.23E-2 1.23E-2 1.23E-2 1.23E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.3 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.28D+02 + with a timing overhead of 1.64D-04s + + + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm11 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F T F F F 1.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -20418,12 +30772,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M11 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -20435,7 +30789,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20450,7 +30804,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20459,18 +30813,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -20479,128 +30827,137 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 68.6 + Time prior to 1st pass: 68.6 - Time after variat. SCF: 821.6 - Time prior to 1st pass: 821.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.5574819849 -7.23D+03 1.31D-02 2.35D-02 824.1 - d= 0,ls=0.0,diis 2 -7234.5610937299 -3.61D-03 1.85D-03 1.15D-03 826.6 - d= 0,ls=0.0,diis 3 -7234.5611864170 -9.27D-05 4.48D-04 1.86D-05 829.1 - d= 0,ls=0.0,diis 4 -7234.5611891934 -2.78D-06 4.02D-05 1.88D-07 831.6 - d= 0,ls=0.0,diis 5 -7234.5611892148 -2.14D-08 2.28D-06 5.28D-10 834.1 + d= 0,ls=0.0,diis 1 -7234.5574798535 -7.23D+03 6.54D-03 5.87D-03 68.9 + 6.54D-03 5.87D-03 + d= 0,ls=0.0,diis 2 -7234.5610922702 -3.61D-03 9.23D-04 2.87D-04 69.1 + 9.23D-04 2.87D-04 + d= 0,ls=0.0,diis 3 -7234.5611864321 -9.42D-05 2.24D-04 4.65D-06 69.3 + 2.24D-04 4.65D-06 + d= 0,ls=0.0,diis 4 -7234.5611891930 -2.76D-06 2.01D-05 4.68D-08 69.5 + 2.01D-05 4.68D-08 + d= 0,ls=0.0,diis 5 -7234.5611892144 -2.14D-08 1.14D-06 1.32D-10 69.8 + 1.14D-06 1.32D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.561189214822 - One electron energy = -9933.061749504490 - Coulomb energy = 2880.736032093330 - Exchange-Corr. energy = -182.235471803663 + Total DFT energy = -7234.561189214374 + One electron energy = -9933.061746928817 + Coulomb energy = 2880.736029446462 + Exchange-Corr. energy = -182.235471732019 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000027703 - Total iterative time = 12.5s + Total iterative time = 1.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-6.059062D+00 - MO Center= -3.5D-16, 1.9D-16, 8.9D-17, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-6.059062D+00 + MO Center= -6.6D-16, -1.8D-16, 6.6D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.179467 1 Xe px 10 0.723143 1 Xe px - 7 -0.211821 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-6.059062D+00 - MO Center= -1.5D-16, 3.3D-17, -4.2D-16, r^2= 1.9D-01 + 15 1.065012 1 Xe pz 12 0.652969 1 Xe pz + 13 0.518026 1 Xe px 10 0.317606 1 Xe px + 9 -0.191266 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-6.059062D+00 + MO Center= 8.8D-16, 4.0D-16, 1.6D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.180267 1 Xe pz 12 0.723633 1 Xe pz - 9 -0.211964 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.821784D+00 - MO Center= -4.0D-16, -2.9D-17, 4.2D-17, r^2= 2.5D-01 + 13 0.974373 1 Xe px 10 0.597397 1 Xe px + 15 -0.518105 1 Xe pz 14 0.442776 1 Xe py + 12 -0.317655 1 Xe pz 11 0.271470 1 Xe py + 7 -0.174988 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.821784D+00 + MO Center= -2.9D-16, -3.3D-17, -8.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.855189 1 Xe dxy 23 -0.738675 1 Xe dxy - 32 -0.164469 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.821784D+00 - MO Center= 8.1D-17, 1.5D-17, -2.5D-16, r^2= 2.5D-01 + 33 0.977128 1 Xe dzz 28 -0.879750 1 Xe dxx + 27 -0.389060 1 Xe dzz 22 0.350287 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.821784D+00 + MO Center= 3.5D-17, 1.7D-16, 5.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.847962 1 Xe dxz 24 -0.735798 1 Xe dxz - 32 0.238172 1 Xe dyz - - Vector 21 Occ=2.000000D+00 E=-2.821784D+00 - MO Center= 2.7D-16, -7.2D-16, -1.4D-16, r^2= 2.5D-01 + 31 1.050852 1 Xe dyy 28 -0.610503 1 Xe dxx + 33 -0.440349 1 Xe dzz 25 -0.418415 1 Xe dyy + 29 -0.369057 1 Xe dxy 22 0.243082 1 Xe dxx + 27 0.175333 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.821784D+00 + MO Center= 5.0D-16, -1.6D-16, -6.8D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.056778 1 Xe dyy 33 -0.574602 1 Xe dzz - 28 -0.482177 1 Xe dxx 25 -0.420774 1 Xe dyy - 32 0.336286 1 Xe dyz 27 0.228787 1 Xe dzz - 22 0.191987 1 Xe dxx - - Vector 22 Occ=2.000000D+00 E=-2.821784D+00 - MO Center= -2.0D-17, 1.3D-16, -1.5D-16, r^2= 2.5D-01 + 29 1.820508 1 Xe dxy 23 -0.724866 1 Xe dxy + 31 0.215272 1 Xe dyy 30 0.165067 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.821784D+00 + MO Center= 1.6D-17, 9.4D-18, 1.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.812784 1 Xe dyz 26 -0.721791 1 Xe dyz - 30 -0.251327 1 Xe dxz 31 -0.195099 1 Xe dyy - - Vector 23 Occ=2.000000D+00 E=-2.821784D+00 - MO Center= -1.6D-16, -9.7D-19, 2.2D-16, r^2= 2.5D-01 + 30 1.738885 1 Xe dxz 24 -0.692367 1 Xe dxz + 32 0.648825 1 Xe dyz 26 -0.258341 1 Xe dyz + 29 -0.179064 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.821784D+00 + MO Center= 1.6D-16, -4.1D-16, 4.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.958910 1 Xe dxx 33 -0.903368 1 Xe dzz - 22 -0.381806 1 Xe dxx 27 0.359692 1 Xe dzz - - Vector 24 Occ=2.000000D+00 E=-9.989471D-01 - MO Center= 5.4D-17, 9.4D-16, 1.7D-15, r^2= 1.2D+00 + 32 1.748937 1 Xe dyz 26 -0.696369 1 Xe dyz + 30 -0.649242 1 Xe dxz 24 0.258507 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-9.989471D-01 + MO Center= 5.3D-15, -6.2D-15, -2.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.674650 1 Xe s 4 0.592682 1 Xe s 6 -0.419848 1 Xe s 3 -0.280197 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-5.002220D-01 - MO Center= -1.7D-15, -1.1D-14, -6.8D-15, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-5.002220D-01 + MO Center= -2.3D-16, 2.9D-15, -8.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.912133 1 Xe pz 15 0.539016 1 Xe pz - 17 0.284042 1 Xe py 12 0.242238 1 Xe pz - 21 0.200450 1 Xe pz 14 0.167852 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-5.002220D-01 - MO Center= 1.3D-15, 1.6D-15, -1.3D-15, r^2= 1.7D+00 + 17 0.960069 1 Xe py 14 0.567343 1 Xe py + 11 0.254969 1 Xe py 20 0.210985 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-5.002220D-01 + MO Center= 3.2D-15, 7.0D-17, 5.8D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.938964 1 Xe px 13 0.554871 1 Xe px - 10 0.249364 1 Xe px 17 0.208994 1 Xe py - 19 0.206347 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-5.002220D-01 - MO Center= 2.3D-15, 2.8D-15, -5.6D-15, r^2= 1.7D+00 + 18 0.959317 1 Xe pz 15 0.566899 1 Xe pz + 12 0.254769 1 Xe pz 21 0.210819 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-5.002220D-01 + MO Center= -2.4D-15, -3.6D-15, -1.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.897945 1 Xe py 14 0.530631 1 Xe py - 18 -0.305524 1 Xe pz 11 0.238470 1 Xe py - 20 0.197332 1 Xe py 15 -0.180547 1 Xe pz - 16 -0.176105 1 Xe px - - Vector 28 Occ=0.000000D+00 E= 3.005778D-01 - MO Center= 1.3D-14, -5.8D-14, 3.6D-14, r^2= 4.3D+00 + 16 0.963418 1 Xe px 13 0.569322 1 Xe px + 10 0.255858 1 Xe px 19 0.211721 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 3.005777D-01 + MO Center= 7.9D-14, -9.9D-14, -2.5D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.134021 1 Xe s 5 1.693504 1 Xe s @@ -20608,82 +30965,74 @@ set dft:direct F 39 -1.320747 1 Xe dzz 4 0.809369 1 Xe s 28 0.725483 1 Xe dxx 31 0.725483 1 Xe dyy 33 0.725483 1 Xe dzz 3 -0.388798 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 3.291571D-01 - MO Center= -2.7D-16, 2.7D-14, 3.7D-14, r^2= 5.1D+00 + MO Center= -7.7D-14, -2.1D-15, 2.9D-14, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.986337 1 Xe pz 18 -0.880185 1 Xe pz - 20 0.865316 1 Xe py 17 -0.772188 1 Xe py - 15 -0.352322 1 Xe pz 14 -0.309093 1 Xe py - 19 0.288241 1 Xe px 16 -0.257219 1 Xe px - + 19 1.272437 1 Xe px 16 -1.135493 1 Xe px + 13 -0.454518 1 Xe px 21 -0.429664 1 Xe pz + 18 0.383422 1 Xe pz 10 -0.193469 1 Xe px + 15 0.153477 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 3.291571D-01 - MO Center= 2.2D-15, 3.5D-14, -3.7D-14, r^2= 5.1D+00 + MO Center= 1.3D-15, -6.0D-16, 1.0D-14, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.963939 1 Xe py 21 -0.909691 1 Xe pz - 17 -0.860197 1 Xe py 18 0.811787 1 Xe pz - 14 -0.344322 1 Xe py 15 0.324944 1 Xe pz - 19 0.219089 1 Xe px 16 -0.195510 1 Xe px - + 21 1.266758 1 Xe pz 18 -1.130425 1 Xe pz + 15 -0.452489 1 Xe pz 19 0.424207 1 Xe px + 16 -0.378552 1 Xe px 12 -0.192606 1 Xe pz + 13 -0.151528 1 Xe px + Vector 31 Occ=0.000000D+00 E= 3.291571D-01 - MO Center= -2.2D-14, 1.9D-14, -4.5D-15, r^2= 5.1D+00 + MO Center= -5.0D-15, 9.6D-14, -6.5D-15, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.293690 1 Xe px 16 -1.154459 1 Xe px - 13 -0.462109 1 Xe px 20 -0.356042 1 Xe py - 17 0.317723 1 Xe py 10 -0.196701 1 Xe px - + 20 1.335521 1 Xe py 17 -1.191788 1 Xe py + 14 -0.477052 1 Xe py 11 -0.203061 1 Xe py + Vector 32 Occ=0.000000D+00 E= 4.447549D-01 - MO Center= -2.0D-15, 8.3D-15, -1.3D-14, r^2= 1.9D+00 + MO Center= -2.7D-15, 1.4D-16, -1.0D-18, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.909902 1 Xe dzz 38 0.711120 1 Xe dyz - 37 -0.660070 1 Xe dyy 36 0.347072 1 Xe dxz - 33 0.311058 1 Xe dzz 34 -0.249833 1 Xe dxx - 32 0.243102 1 Xe dyz 31 -0.225650 1 Xe dyy - 35 -0.161315 1 Xe dxy - + 39 -0.931311 1 Xe dzz 34 0.884640 1 Xe dxx + 33 -0.318376 1 Xe dzz 28 0.302422 1 Xe dxx + Vector 33 Occ=0.000000D+00 E= 4.447549D-01 - MO Center= 7.6D-15, 1.4D-15, -1.5D-15, r^2= 1.9D+00 + MO Center= 2.1D-15, 7.4D-15, -2.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.911281 1 Xe dyz 34 0.851883 1 Xe dxx - 39 -0.493311 1 Xe dzz 36 0.478116 1 Xe dxz - 37 -0.358572 1 Xe dyy 32 0.311529 1 Xe dyz - 28 0.291223 1 Xe dxx 35 -0.223471 1 Xe dxy - 33 -0.168642 1 Xe dzz 30 0.163448 1 Xe dxz - + 37 1.048399 1 Xe dyy 34 -0.564623 1 Xe dxx + 39 -0.483776 1 Xe dzz 31 0.358404 1 Xe dyy + 28 -0.193021 1 Xe dxx 33 -0.165383 1 Xe dzz + Vector 34 Occ=0.000000D+00 E= 4.447549D-01 - MO Center= -3.1D-15, -2.6D-14, -1.2D-14, r^2= 1.9D+00 + MO Center= -3.2D-15, 1.0D-15, 7.6D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.195122 1 Xe dyz 37 0.692600 1 Xe dyy - 35 -0.552052 1 Xe dxy 34 -0.526961 1 Xe dxx - 32 0.408562 1 Xe dyz 31 0.236771 1 Xe dyy - 29 -0.188723 1 Xe dxy 28 -0.180146 1 Xe dxx - 39 -0.165639 1 Xe dzz - + 36 1.721266 1 Xe dxz 30 0.588429 1 Xe dxz + 38 -0.578551 1 Xe dyz 24 -0.208562 1 Xe dxz + 32 -0.197782 1 Xe dyz + Vector 35 Occ=0.000000D+00 E= 4.447549D-01 - MO Center= 2.1D-15, -3.8D-16, 9.7D-16, r^2= 1.9D+00 + MO Center= 8.3D-16, 3.0D-15, -1.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.697407 1 Xe dxy 29 0.580273 1 Xe dxy - 38 0.512439 1 Xe dyz 36 0.313402 1 Xe dxz - 23 -0.205671 1 Xe dxy 32 0.175181 1 Xe dyz - + 35 1.283648 1 Xe dxy 38 -1.237109 1 Xe dyz + 29 0.438826 1 Xe dxy 32 -0.422916 1 Xe dyz + 36 -0.355005 1 Xe dxz 23 -0.155537 1 Xe dxy + Vector 36 Occ=0.000000D+00 E= 4.447549D-01 - MO Center= -5.1D-16, -1.1D-15, 6.0D-15, r^2= 1.9D+00 + MO Center= -1.3D-15, 2.4D-15, -1.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.689805 1 Xe dxz 30 0.577674 1 Xe dxz - 38 -0.526497 1 Xe dyz 24 -0.204750 1 Xe dxz - 35 -0.205720 1 Xe dxy 37 0.195280 1 Xe dyy - 32 -0.179987 1 Xe dyz 34 -0.158614 1 Xe dxx - + 35 1.284429 1 Xe dxy 38 1.199535 1 Xe dyz + 36 0.464128 1 Xe dxz 29 0.439093 1 Xe dxy + 32 0.410071 1 Xe dyz 30 0.158666 1 Xe dxz + 23 -0.155631 1 Xe dxy + Vector 37 Occ=0.000000D+00 E= 1.335014D+00 - MO Center= 1.2D-16, 2.2D-16, -2.5D-16, r^2= 2.7D+00 + MO Center= -1.8D-16, 2.2D-16, 1.3D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.764098 1 Xe s 34 -2.768423 1 Xe dxx @@ -20691,22 +31040,337 @@ set dft:direct F 28 1.702466 1 Xe dxx 31 1.702466 1 Xe dyy 33 1.702466 1 Xe dzz 4 1.623002 1 Xe s 5 -1.575527 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-6.059062D+00 + MO Center= 1.3D-17, -2.7D-16, -1.1D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.181074 1 Xe pz 12 0.724128 1 Xe pz + 9 -0.212109 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-6.059062D+00 + MO Center= 1.6D-16, 6.7D-16, 2.4D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.182518 1 Xe py 11 0.725013 1 Xe py + 8 -0.212369 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.821784D+00 + MO Center= -1.5D-16, 2.8D-17, -5.6D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.503718 1 Xe dxy 23 -0.598731 1 Xe dxy + 33 0.597503 1 Xe dzz 31 -0.482065 1 Xe dyy + 27 -0.237906 1 Xe dzz 25 0.191943 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.821784D+00 + MO Center= 1.2D-16, 7.9D-17, 8.3D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.031722 1 Xe dxy 33 -0.891975 1 Xe dzz + 28 0.484581 1 Xe dxx 23 -0.410798 1 Xe dxy + 31 0.407395 1 Xe dyy 27 0.355155 1 Xe dzz + 22 -0.192944 1 Xe dxx 25 -0.162211 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.821784D+00 + MO Center= -5.1D-16, -4.5D-16, 1.9D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.951598 1 Xe dxx 31 -0.872360 1 Xe dyy + 22 -0.378895 1 Xe dxx 29 -0.356930 1 Xe dxy + 25 0.347345 1 Xe dyy + + Vector 22 Occ=1.000000D+00 E=-2.821784D+00 + MO Center= -1.1D-16, -5.2D-17, -3.7D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.663771 1 Xe dxz 32 0.820522 1 Xe dyz + 24 -0.662459 1 Xe dxz 26 -0.326705 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.821784D+00 + MO Center= -9.8D-17, 2.1D-16, -2.3D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.667113 1 Xe dyz 30 -0.832566 1 Xe dxz + 26 -0.663790 1 Xe dyz 24 0.331501 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-9.989471D-01 + MO Center= 2.3D-15, -1.4D-15, 7.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.674650 1 Xe s 4 0.592682 1 Xe s + 6 -0.419848 1 Xe s 3 -0.280197 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-5.002220D-01 + MO Center= -7.3D-15, 5.0D-15, 1.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.872221 1 Xe pz 15 0.515430 1 Xe pz + 17 0.411987 1 Xe py 14 0.243460 1 Xe py + 12 0.231639 1 Xe pz 21 0.191679 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-5.002220D-01 + MO Center= -1.8D-16, -2.3D-17, 3.2D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.903739 1 Xe px 13 0.534056 1 Xe px + 17 -0.299946 1 Xe py 10 0.240009 1 Xe px + 19 0.198606 1 Xe px 14 -0.177250 1 Xe py + 18 0.154760 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-5.002220D-01 + MO Center= 4.0D-15, -2.1D-15, 1.1D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.819123 1 Xe py 14 0.484052 1 Xe py + 18 -0.382024 1 Xe pz 16 0.337282 1 Xe px + 15 -0.225753 1 Xe pz 11 0.217537 1 Xe py + 13 0.199313 1 Xe px 20 0.180010 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 3.005777D-01 + MO Center= 7.6D-14, -6.8D-14, -9.4D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.134021 1 Xe s 5 1.693504 1 Xe s + 34 -1.320747 1 Xe dxx 37 -1.320747 1 Xe dyy + 39 -1.320747 1 Xe dzz 4 0.809369 1 Xe s + 28 0.725483 1 Xe dxx 31 0.725483 1 Xe dyy + 33 0.725483 1 Xe dzz 3 -0.388798 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.291571D-01 + MO Center= -1.4D-14, -1.2D-14, -4.0D-15, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.062824 1 Xe px 16 -0.948440 1 Xe px + 20 0.805999 1 Xe py 17 -0.719255 1 Xe py + 13 -0.379644 1 Xe px 14 -0.287905 1 Xe py + 10 -0.161599 1 Xe px 21 0.159640 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.291571D-01 + MO Center= -3.7D-14, 6.2D-14, -4.2D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.960630 1 Xe py 17 -0.857244 1 Xe py + 21 -0.702741 1 Xe pz 18 0.627110 1 Xe pz + 19 -0.622945 1 Xe px 16 0.555902 1 Xe px + 14 -0.343140 1 Xe py 15 0.251021 1 Xe pz + 13 0.222518 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.291571D-01 + MO Center= -2.8D-14, 2.0D-14, 5.0D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.133749 1 Xe pz 18 -1.011731 1 Xe pz + 19 -0.535779 1 Xe px 20 0.481945 1 Xe py + 16 0.478117 1 Xe px 17 -0.430077 1 Xe py + 15 -0.404978 1 Xe pz 13 0.191382 1 Xe px + 12 -0.172382 1 Xe pz 14 -0.172152 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.447549D-01 + MO Center= -2.1D-15, 7.8D-16, 2.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.008220 1 Xe dxx 39 -0.756393 1 Xe dzz + 28 0.344668 1 Xe dxx 33 -0.258579 1 Xe dzz + 37 -0.251827 1 Xe dyy + + Vector 33 Occ=0.000000D+00 E= 4.447549D-01 + MO Center= 2.8D-16, -4.1D-16, -3.9D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.018801 1 Xe dyy 39 -0.727516 1 Xe dzz + 31 0.348285 1 Xe dyy 34 -0.291285 1 Xe dxx + 33 -0.248707 1 Xe dzz + + Vector 34 Occ=0.000000D+00 E= 4.447549D-01 + MO Center= 5.0D-15, -2.6D-15, -9.1D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.314302 1 Xe dxy 36 1.118202 1 Xe dxz + 38 -0.571321 1 Xe dyz 29 0.449305 1 Xe dxy + 30 0.382267 1 Xe dxz 32 -0.195311 1 Xe dyz + 23 -0.159251 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 4.447549D-01 + MO Center= -4.7D-16, -4.8D-16, -7.4D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.252387 1 Xe dxy 36 -1.107412 1 Xe dxz + 38 0.713696 1 Xe dyz 29 0.428139 1 Xe dxy + 30 -0.378578 1 Xe dxz 32 0.243983 1 Xe dyz + 23 -0.151749 1 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 4.447549D-01 + MO Center= -4.1D-17, -1.9D-16, 3.5D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.571110 1 Xe dyz 36 0.909659 1 Xe dxz + 32 0.537097 1 Xe dyz 30 0.310974 1 Xe dxz + 26 -0.190368 1 Xe dyz + + Vector 37 Occ=0.000000D+00 E= 1.335014D+00 + MO Center= -1.4D-16, 9.1D-17, 1.1D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.764098 1 Xe s 34 -2.768423 1 Xe dxx + 37 -2.768423 1 Xe dyy 39 -2.768423 1 Xe dzz + 28 1.702466 1 Xe dxx 31 1.702466 1 Xe dyy + 33 1.702466 1 Xe dzz 4 1.623002 1 Xe s + 5 -1.575527 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.4s wall: 14.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 8 9 7 12 + overlap 1.000 1.000 0.804 0.608 0.707 1.000 0.879 0.654 0.774 0.621 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 10 13 15 18 17 16 20 21 + overlap 0.650 0.767 0.676 0.735 1.000 0.923 0.902 0.838 0.768 0.801 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 22 23 24 27 25 26 28 29 31 + overlap 0.696 0.979 0.993 1.000 0.891 0.940 0.950 1.000 0.726 0.708 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 33 35 36 36 37 38 39 + overlap 0.785 0.959 0.959 0.733 0.721 0.663 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.59E-4 2.60E-4 2.63E-4 5.25E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.22 0.0 0.0 0.0 +dft:xcrho 35 52 80 0.30 0.32 0.33 0.30 0.32 0.33 4.14E-3 0.0 0.0 0.0 +dft:tabcd 35 52 80 0.20 0.21 0.21 0.20 0.21 0.21 2.65E-3 0.0 0.0 0.0 +dft:ebf 35 52 80 4.20E-2 4.85E-2 5.10E-2 4.74E-2 5.00E-2 5.20E-2 6.50E-4 0.0 0.0 0.0 +dft:excf 35 52 80 2.50E-2 2.65E-2 2.80E-2 2.57E-2 2.61E-2 2.65E-2 3.32E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 2.81E-3 2.81E-3 2.81E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.01E-5 4.20E-5 4.51E-5 9.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 1.60E-3 1.60E-3 1.60E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.75E-3 6.00E-3 5.12E-3 5.13E-3 5.13E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:dgemm 76 76 76 5.00E-3 5.50E-3 6.00E-3 4.78E-3 4.87E-3 4.90E-3 6.45E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.25E-3 1.20E-2 1.21E-2 1.21E-2 1.21E-2 1.21E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 2.00D-04s + + + Task times cpu: 1.3s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm11-l uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F T F F F 1.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -20724,12 +31388,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M11-L Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -20741,7 +31405,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20756,7 +31420,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20765,18 +31429,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11-L Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -20785,133 +31443,140 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 70.0 + Time prior to 1st pass: 70.0 - Time after variat. SCF: 836.0 - Time prior to 1st pass: 836.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7232.4511067096 -7.23D+03 1.78D-02 1.31D-01 838.5 - d= 0,ls=0.0,diis 2 -7232.4607415424 -9.63D-03 3.83D-03 3.15D-03 841.0 - d= 0,ls=0.0,diis 3 -7232.4611314619 -3.90D-04 5.06D-04 3.61D-05 843.5 - d= 0,ls=0.0,diis 4 -7232.4611380615 -6.60D-06 4.04D-05 5.74D-07 846.0 - d= 0,ls=0.0,diis 5 -7232.4611381069 -4.54D-08 1.99D-06 1.41D-09 848.5 + d= 0,ls=0.0,diis 1 -7232.4511056003 -7.23D+03 8.91D-03 3.28D-02 70.2 + 8.91D-03 3.28D-02 + d= 0,ls=0.0,diis 2 -7232.4607408934 -9.64D-03 1.92D-03 7.88D-04 70.4 + 1.92D-03 7.88D-04 + d= 0,ls=0.0,diis 3 -7232.4611314725 -3.91D-04 2.53D-04 9.01D-06 70.6 + 2.53D-04 9.01D-06 + d= 0,ls=0.0,diis 4 -7232.4611380612 -6.59D-06 2.02D-05 1.43D-07 70.9 + 2.02D-05 1.43D-07 + d= 0,ls=0.0,diis 5 -7232.4611381065 -4.53D-08 9.92D-07 3.51D-10 71.1 + 9.92D-07 3.51D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7232.461138106895 - One electron energy = -9933.137846894122 - Coulomb energy = 2880.831275955324 - Exchange-Corr. energy = -180.154567168098 + Total DFT energy = -7232.461138106502 + One electron energy = -9933.137845852278 + Coulomb energy = 2880.831274875692 + Exchange-Corr. energy = -180.154567129916 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000024448 - Total iterative time = 12.5s + Total iterative time = 1.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-6.095328D+00 - MO Center= 1.4D-16, 4.9D-17, -9.1D-17, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-6.095328D+00 + MO Center= 4.9D-16, -2.2D-16, -2.3D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.066183 1 Xe pz 12 0.652351 1 Xe pz - 14 0.506180 1 Xe py 11 0.309710 1 Xe py - 9 -0.190978 1 Xe pz 13 0.167460 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-6.095328D+00 - MO Center= 2.1D-16, 2.9D-16, 2.3D-16, r^2= 1.9D-01 + 15 1.143572 1 Xe pz 12 0.699702 1 Xe pz + 14 0.316033 1 Xe py 9 -0.204840 1 Xe pz + 11 0.193367 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-6.095328D+00 + MO Center= 6.0D-16, -1.2D-15, -2.4D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.994434 1 Xe py 11 0.608452 1 Xe py - 15 -0.532626 1 Xe pz 13 0.385249 1 Xe px - 12 -0.325891 1 Xe pz 10 0.235717 1 Xe px - 8 -0.178126 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.822155D+00 - MO Center= -3.8D-16, -6.4D-17, -2.1D-17, r^2= 2.5D-01 + 13 1.123941 1 Xe px 10 0.687691 1 Xe px + 14 -0.338813 1 Xe py 11 -0.207305 1 Xe py + 15 0.207290 1 Xe pz 7 -0.201324 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.822155D+00 + MO Center= -1.7D-17, 3.3D-16, 4.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.862161 1 Xe dxy 23 -0.740843 1 Xe dxy - - Vector 20 Occ=2.000000D+00 E=-2.822155D+00 - MO Center= 2.4D-16, -2.4D-17, -1.8D-16, r^2= 2.5D-01 + 33 -0.936316 1 Xe dzz 31 0.929559 1 Xe dyy + 27 0.372504 1 Xe dzz 25 -0.369816 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.822155D+00 + MO Center= -5.6D-16, 7.6D-17, -2.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.390764 1 Xe dxz 33 -0.681005 1 Xe dzz - 24 -0.553302 1 Xe dxz 28 0.502788 1 Xe dxx - 27 0.270931 1 Xe dzz 32 0.231412 1 Xe dyz - 22 -0.200029 1 Xe dxx 31 0.178217 1 Xe dyy - - Vector 21 Occ=2.000000D+00 E=-2.822155D+00 - MO Center= 1.8D-16, -1.6D-17, -6.0D-17, r^2= 2.5D-01 + 28 1.076326 1 Xe dxx 31 -0.543672 1 Xe dyy + 33 -0.532653 1 Xe dzz 22 -0.428206 1 Xe dxx + 25 0.216295 1 Xe dyy 27 0.211911 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.822155D+00 + MO Center= -1.7D-16, 4.8D-16, 3.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.181496 1 Xe dxz 33 0.787006 1 Xe dzz - 28 -0.567319 1 Xe dxx 24 -0.470047 1 Xe dxz - 32 0.335307 1 Xe dyz 27 -0.313102 1 Xe dzz - 22 0.225702 1 Xe dxx 31 -0.219686 1 Xe dyy - - Vector 22 Occ=2.000000D+00 E=-2.822155D+00 - MO Center= 7.8D-17, -4.1D-16, 2.1D-16, r^2= 2.5D-01 + 29 1.807042 1 Xe dxy 23 -0.718914 1 Xe dxy + 32 -0.464876 1 Xe dyz 26 0.184946 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.822155D+00 + MO Center= -1.8D-17, 2.9D-18, -6.3D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.818726 1 Xe dyz 26 -0.723562 1 Xe dyz - 30 -0.390323 1 Xe dxz 24 0.155286 1 Xe dxz - - Vector 23 Occ=2.000000D+00 E=-2.822155D+00 - MO Center= 9.9D-17, 1.1D-16, -1.5D-17, r^2= 2.5D-01 + 32 1.795950 1 Xe dyz 26 -0.714501 1 Xe dyz + 29 0.463730 1 Xe dxy 30 -0.201248 1 Xe dxz + 23 -0.184491 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.822155D+00 + MO Center= -1.6D-16, -1.9D-17, 1.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.039056 1 Xe dyy 28 -0.765472 1 Xe dxx - 25 -0.413378 1 Xe dyy 22 0.304535 1 Xe dxx - 33 -0.273584 1 Xe dzz - - Vector 24 Occ=2.000000D+00 E=-1.004199D+00 - MO Center= -3.2D-15, 8.9D-16, -3.6D-16, r^2= 1.2D+00 + 30 1.854957 1 Xe dxz 24 -0.737977 1 Xe dxz + 32 0.192195 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-1.004199D+00 + MO Center= 9.1D-15, -2.6D-15, -2.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.692204 1 Xe s 4 0.461146 1 Xe s 6 -0.309093 1 Xe s 3 -0.267792 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-5.141158D-01 - MO Center= 1.9D-15, -1.2D-16, -1.6D-16, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-5.141158D-01 + MO Center= 1.9D-15, -2.0D-15, 1.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.964345 1 Xe px 13 0.563892 1 Xe px - 10 0.252352 1 Xe px 19 0.196714 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-5.141158D-01 - MO Center= -2.2D-16, -2.1D-16, 1.2D-15, r^2= 1.7D+00 + 17 0.748825 1 Xe py 18 0.591627 1 Xe pz + 14 0.437869 1 Xe py 15 0.345949 1 Xe pz + 16 -0.205151 1 Xe px 11 0.195954 1 Xe py + 12 0.154818 1 Xe pz 20 0.152751 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-5.141158D-01 + MO Center= 3.3D-15, -8.8D-15, 5.9D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.752363 1 Xe pz 17 0.610765 1 Xe py - 15 0.439938 1 Xe pz 14 0.357139 1 Xe py - 12 0.196880 1 Xe pz 11 0.159826 1 Xe py - 21 0.153473 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-5.141158D-01 - MO Center= -7.0D-15, -3.0D-15, 7.8D-16, r^2= 1.7D+00 + 18 0.750329 1 Xe pz 17 -0.617727 1 Xe py + 15 0.438748 1 Xe pz 14 -0.361210 1 Xe py + 12 0.196348 1 Xe pz 11 -0.161648 1 Xe py + 21 0.153058 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-5.141158D-01 + MO Center= -1.5D-14, -2.0D-15, -4.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.746878 1 Xe py 18 -0.621207 1 Xe pz - 14 0.436730 1 Xe py 15 -0.363245 1 Xe pz - 11 0.195445 1 Xe py 12 -0.162559 1 Xe pz - 20 0.152354 1 Xe py - + 16 0.949996 1 Xe px 13 0.555502 1 Xe px + 10 0.248597 1 Xe px 18 0.199579 1 Xe pz + 19 0.193788 1 Xe px + Vector 28 Occ=0.000000D+00 E= 3.249852D-01 - MO Center= -1.2D-13, 9.4D-15, -5.4D-14, r^2= 4.4D+00 + MO Center= 2.0D-13, -2.3D-14, -9.4D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.337609 1 Xe s 5 1.663799 1 Xe s @@ -20919,72 +31584,75 @@ set dft:direct F 39 -1.416392 1 Xe dzz 4 0.790781 1 Xe s 28 0.747458 1 Xe dxx 31 0.747458 1 Xe dyy 33 0.747458 1 Xe dzz 3 -0.381546 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 3.476899D-01 - MO Center= 1.2D-13, -6.2D-15, 2.4D-15, r^2= 5.1D+00 + MO Center= -6.6D-15, -1.9D-15, 9.9D-14, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.343708 1 Xe px 16 -1.188030 1 Xe px - 13 -0.471061 1 Xe px 10 -0.199607 1 Xe px - + 21 1.343839 1 Xe pz 18 -1.188146 1 Xe pz + 15 -0.471107 1 Xe pz 12 -0.199627 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 3.476899D-01 - MO Center= -4.0D-14, 1.2D-14, 2.1D-14, r^2= 5.1D+00 + MO Center= -1.5D-14, -4.6D-14, 7.4D-17, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.303510 1 Xe py 17 -1.152489 1 Xe py - 14 -0.456969 1 Xe py 21 0.327570 1 Xe pz - 18 -0.289619 1 Xe pz 11 -0.193636 1 Xe py - + 20 1.242385 1 Xe py 17 -1.098446 1 Xe py + 19 0.514239 1 Xe px 16 -0.454660 1 Xe px + 14 -0.435540 1 Xe py 11 -0.184556 1 Xe py + 13 -0.180276 1 Xe px + Vector 31 Occ=0.000000D+00 E= 3.476899D-01 - MO Center= 4.6D-15, -6.7D-15, 4.7D-14, r^2= 5.1D+00 + MO Center= -1.8D-13, 8.1D-14, -5.7D-15, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.304793 1 Xe pz 18 -1.153623 1 Xe pz - 15 -0.457419 1 Xe pz 20 -0.326528 1 Xe py - 17 0.288697 1 Xe py 12 -0.193826 1 Xe pz - + 19 1.241794 1 Xe px 16 -1.097923 1 Xe px + 20 -0.515641 1 Xe py 17 0.455900 1 Xe py + 13 -0.435333 1 Xe px 10 -0.184468 1 Xe px + 14 0.180767 1 Xe py + Vector 32 Occ=0.000000D+00 E= 4.258831D-01 - MO Center= 6.4D-16, -2.0D-15, 7.8D-16, r^2= 1.9D+00 + MO Center= -6.5D-17, 3.6D-16, -1.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.029605 1 Xe dyy 34 -0.650170 1 Xe dxx - 39 -0.379435 1 Xe dzz 31 0.350058 1 Xe dyy - 28 -0.221053 1 Xe dxx 35 -0.174223 1 Xe dxy - + 39 1.006169 1 Xe dzz 34 -0.761567 1 Xe dxx + 33 0.342089 1 Xe dzz 28 -0.258927 1 Xe dxx + 37 -0.244603 1 Xe dyy + Vector 33 Occ=0.000000D+00 E= 4.258831D-01 - MO Center= -1.1D-15, -1.3D-15, 4.5D-15, r^2= 1.9D+00 + MO Center= -4.1D-15, 8.3D-15, 5.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.945579 1 Xe dzz 34 -0.817294 1 Xe dxx - 33 0.321489 1 Xe dzz 35 0.297931 1 Xe dxy - 28 -0.277873 1 Xe dxx 38 -0.236479 1 Xe dyz - + 37 1.020602 1 Xe dyy 34 -0.722133 1 Xe dxx + 31 0.346996 1 Xe dyy 39 -0.298469 1 Xe dzz + 28 -0.245519 1 Xe dxx + Vector 34 Occ=0.000000D+00 E= 4.258831D-01 - MO Center= 4.7D-14, 5.0D-15, -2.0D-14, r^2= 1.9D+00 + MO Center= -1.2D-15, -1.0D-15, 2.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.677701 1 Xe dxy 29 0.570405 1 Xe dxy - 38 -0.443766 1 Xe dyz 36 -0.392969 1 Xe dxz - 39 -0.213942 1 Xe dzz 23 -0.201854 1 Xe dxy - 32 -0.150877 1 Xe dyz - + 36 1.693501 1 Xe dxz 30 0.575777 1 Xe dxz + 35 -0.556996 1 Xe dxy 38 0.355230 1 Xe dyz + 24 -0.203755 1 Xe dxz 29 -0.189374 1 Xe dxy + Vector 35 Occ=0.000000D+00 E= 4.258831D-01 - MO Center= -4.4D-16, -4.7D-15, -2.5D-15, r^2= 1.9D+00 + MO Center= -3.7D-16, 4.0D-16, -1.4D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.742025 1 Xe dyz 32 0.592274 1 Xe dyz - 35 0.494529 1 Xe dxy 26 -0.209593 1 Xe dyz - 29 0.168136 1 Xe dxy - + 38 1.352232 1 Xe dyz 35 -1.041102 1 Xe dxy + 36 -0.626064 1 Xe dxz 32 0.459748 1 Xe dyz + 29 -0.353966 1 Xe dxy 30 -0.212857 1 Xe dxz + 26 -0.162695 1 Xe dyz + Vector 36 Occ=0.000000D+00 E= 4.258831D-01 - MO Center= -5.5D-15, -1.8D-15, -1.2D-15, r^2= 1.9D+00 + MO Center= 5.5D-16, -2.9D-15, 4.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.771195 1 Xe dxz 30 0.602192 1 Xe dxz - 35 0.355001 1 Xe dxy 24 -0.213103 1 Xe dxz - + 35 1.382116 1 Xe dxy 38 1.161749 1 Xe dyz + 29 0.469908 1 Xe dxy 32 0.394986 1 Xe dyz + 36 0.210892 1 Xe dxz 23 -0.166290 1 Xe dxy + Vector 37 Occ=0.000000D+00 E= 1.389120D+00 - MO Center= 9.8D-17, -1.3D-16, 2.2D-16, r^2= 2.6D+00 + MO Center= 1.4D-16, -2.1D-16, 4.7D-17, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.592368 1 Xe s 34 -2.728985 1 Xe dxx @@ -20992,22 +31660,338 @@ set dft:direct F 28 1.730761 1 Xe dxx 31 1.730761 1 Xe dyy 33 1.730761 1 Xe dzz 5 -1.702962 1 Xe s 4 1.682616 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-6.095328D+00 + MO Center= 1.9D-15, 9.2D-17, 8.2D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.181673 1 Xe px 10 0.723015 1 Xe px + 7 -0.211665 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-6.095328D+00 + MO Center= 1.5D-16, -9.4D-16, -7.5D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.873281 1 Xe py 15 -0.811321 1 Xe pz + 11 0.534323 1 Xe py 12 -0.496412 1 Xe pz + 8 -0.156425 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.822155D+00 + MO Center= -1.5D-15, 7.7D-16, 5.3D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.857839 1 Xe dxy 33 0.803654 1 Xe dzz + 28 -0.739888 1 Xe dxx 30 0.594276 1 Xe dxz + 23 -0.341283 1 Xe dxy 27 -0.319726 1 Xe dzz + 22 0.294357 1 Xe dxx 24 -0.236427 1 Xe dxz + + Vector 20 Occ=1.000000D+00 E=-2.822155D+00 + MO Center= -8.5D-16, -1.0D-15, 3.3D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.482734 1 Xe dxy 28 0.623975 1 Xe dxx + 23 -0.589891 1 Xe dxy 31 -0.449934 1 Xe dyy + 22 -0.248243 1 Xe dxx 30 -0.210723 1 Xe dxz + 25 0.179002 1 Xe dyy 33 -0.174041 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.822155D+00 + MO Center= 1.1D-16, 3.4D-16, 3.0D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.975772 1 Xe dyy 29 0.734669 1 Xe dxy + 33 -0.629369 1 Xe dzz 25 -0.388202 1 Xe dyy + 28 -0.346403 1 Xe dxx 23 -0.292281 1 Xe dxy + 27 0.250389 1 Xe dzz + + Vector 22 Occ=1.000000D+00 E=-2.822155D+00 + MO Center= -1.1D-17, 2.0D-16, -1.0D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.774994 1 Xe dyz 26 -0.706164 1 Xe dyz + 30 0.555067 1 Xe dxz 24 -0.220828 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.822155D+00 + MO Center= -2.6D-16, 1.8D-17, -1.0D-15, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.667837 1 Xe dxz 24 -0.663533 1 Xe dxz + 32 -0.567218 1 Xe dyz 28 0.312499 1 Xe dxx + 33 -0.298887 1 Xe dzz 26 0.225662 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-1.004199D+00 + MO Center= 3.9D-15, 1.6D-16, 1.3D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.692204 1 Xe s 4 0.461146 1 Xe s + 6 -0.309093 1 Xe s 3 -0.267792 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-5.141158D-01 + MO Center= -1.2D-14, 3.2D-15, -2.8D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.966475 1 Xe px 13 0.565137 1 Xe px + 10 0.252909 1 Xe px 19 0.197149 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-5.141158D-01 + MO Center= 2.7D-15, -6.4D-16, 4.1D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.805258 1 Xe pz 17 -0.536638 1 Xe py + 15 0.470867 1 Xe pz 14 -0.313794 1 Xe py + 12 0.210722 1 Xe pz 21 0.164263 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-5.141158D-01 + MO Center= 3.4D-15, 4.3D-15, 1.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.814830 1 Xe py 18 0.535306 1 Xe pz + 14 0.476465 1 Xe py 15 0.313015 1 Xe pz + 11 0.213227 1 Xe py 20 0.166215 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 3.249852D-01 + MO Center= 2.0D-13, -1.8D-14, -1.0D-14, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.337609 1 Xe s 5 1.663799 1 Xe s + 34 -1.416392 1 Xe dxx 37 -1.416392 1 Xe dyy + 39 -1.416392 1 Xe dzz 4 0.790781 1 Xe s + 28 0.747458 1 Xe dxx 31 0.747458 1 Xe dyy + 33 0.747458 1 Xe dzz 3 -0.381546 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.476899D-01 + MO Center= -7.3D-14, -7.7D-14, 5.8D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.929477 1 Xe px 16 -0.821790 1 Xe px + 20 0.721422 1 Xe py 21 -0.652394 1 Xe pz + 17 -0.637840 1 Xe py 18 0.576809 1 Xe pz + 13 -0.325845 1 Xe px 14 -0.252907 1 Xe py + 15 0.228708 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.476899D-01 + MO Center= -2.3D-14, -2.2D-14, -3.3D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.148965 1 Xe pz 18 -1.015849 1 Xe pz + 20 0.619589 1 Xe py 17 -0.547805 1 Xe py + 15 -0.402790 1 Xe pz 19 0.325551 1 Xe px + 16 -0.287834 1 Xe px 14 -0.217208 1 Xe py + 12 -0.170678 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 3.476899D-01 + MO Center= -9.0D-14, 1.1D-13, -3.2D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.951659 1 Xe py 19 0.916561 1 Xe px + 17 0.841402 1 Xe py 16 -0.810371 1 Xe px + 14 0.333621 1 Xe py 13 -0.321317 1 Xe px + 21 0.253489 1 Xe pz 18 -0.224120 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 4.258831D-01 + MO Center= 3.3D-16, -1.6D-15, -3.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.990881 1 Xe dzz 37 -0.794959 1 Xe dyy + 33 0.336892 1 Xe dzz 31 -0.270280 1 Xe dyy + 34 -0.195922 1 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 4.258831D-01 + MO Center= -1.6D-14, -2.1D-15, -5.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.031055 1 Xe dxx 37 -0.685201 1 Xe dyy + 28 0.350551 1 Xe dxx 39 -0.345854 1 Xe dzz + 31 -0.232963 1 Xe dyy + + Vector 34 Occ=0.000000D+00 E= 4.258831D-01 + MO Center= 9.3D-16, -3.8D-15, -5.4D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.559549 1 Xe dxy 38 -0.933419 1 Xe dyz + 29 0.530234 1 Xe dxy 32 -0.317355 1 Xe dyz + 23 -0.187638 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 4.258831D-01 + MO Center= 7.4D-15, 8.0D-15, 1.7D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.547176 1 Xe dxz 38 0.831767 1 Xe dyz + 30 0.526027 1 Xe dxz 35 0.467752 1 Xe dxy + 32 0.282794 1 Xe dyz 24 -0.186150 1 Xe dxz + 29 0.159032 1 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 4.258831D-01 + MO Center= -2.5D-15, 5.5D-16, 2.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.319574 1 Xe dyz 36 -0.953787 1 Xe dxz + 35 0.808331 1 Xe dxy 32 0.448644 1 Xe dyz + 30 -0.324280 1 Xe dxz 29 0.274826 1 Xe dxy + 26 -0.158766 1 Xe dyz + + Vector 37 Occ=0.000000D+00 E= 1.389120D+00 + MO Center= 1.8D-16, -3.4D-16, 2.2D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.592368 1 Xe s 34 -2.728985 1 Xe dxx + 37 -2.728985 1 Xe dyy 39 -2.728985 1 Xe dzz + 28 1.730761 1 Xe dxx 31 1.730761 1 Xe dyy + 33 1.730761 1 Xe dzz 5 -1.702962 1 Xe s + 4 1.682616 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.4s wall: 14.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 7 8 14 + overlap 1.000 1.000 0.743 0.760 0.660 1.000 0.966 0.872 0.878 0.664 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 10 14 13 15 18 16 17 21 19 + overlap 0.830 0.691 0.687 0.687 1.000 0.823 0.889 0.923 0.856 0.699 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 22 23 24 27 26 25 28 30 29 + overlap 0.790 0.870 0.848 1.000 0.983 0.994 0.988 1.000 0.834 0.743 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 35 34 36 37 38 39 + overlap 0.906 0.811 0.811 0.804 0.879 0.741 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 7.50E-4 1.00E-3 2.62E-4 2.63E-4 2.65E-4 5.30E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.16 0.16 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.22 0.0 0.0 0.0 +dft:xcrho 35 52 70 0.31 0.32 0.32 0.31 0.31 0.32 4.58E-3 0.0 0.0 0.0 +dft:tabcd 35 52 70 0.20 0.21 0.22 0.20 0.21 0.22 3.13E-3 0.0 0.0 0.0 +dft:ebf 35 52 70 4.90E-2 4.97E-2 5.10E-2 4.89E-2 4.99E-2 5.08E-2 7.26E-4 0.0 0.0 0.0 +dft:excf 35 52 70 2.20E-2 2.32E-2 2.50E-2 2.44E-2 2.62E-2 2.77E-2 3.96E-4 0.0 0.0 0.0 +dft:diag 11 11 11 4.00E-3 4.50E-3 5.00E-3 2.81E-3 2.81E-3 2.82E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.03E-5 4.20E-5 4.41E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.60E-3 1.60E-3 1.60E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 4.50E-3 5.00E-3 5.12E-3 5.12E-3 5.13E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.22 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 4.50E-3 5.00E-3 4.76E-3 4.85E-3 4.88E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.25E-3 1.20E-2 1.22E-2 1.22E-2 1.22E-2 1.22E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.00D-04s + + + Task times cpu: 1.3s wall: 1.3s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + Bc95 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -21025,12 +32009,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + B95 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -21042,7 +32026,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21057,7 +32041,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -21066,18 +32050,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B95 Correlation (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.4708298) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -21086,227 +32064,516 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 71.3 + Time prior to 1st pass: 71.3 - Time after variat. SCF: 850.3 - Time prior to 1st pass: 850.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.8175615844 -7.23D+03 6.08D-03 9.88D-03 852.9 - d= 0,ls=0.0,diis 2 -7234.8189068997 -1.35D-03 9.72D-04 6.19D-04 855.4 - d= 0,ls=0.0,diis 3 -7234.8189481309 -4.12D-05 1.66D-04 4.39D-06 858.0 - d= 0,ls=0.0,diis 4 -7234.8189487263 -5.95D-07 1.37D-05 3.44D-08 860.5 - d= 0,ls=0.0,diis 5 -7234.8189487320 -5.67D-09 1.20D-06 2.49D-10 863.0 + d= 0,ls=0.0,diis 1 -7234.8175615778 -7.23D+03 3.04D-03 2.47D-03 71.5 + 3.04D-03 2.47D-03 + d= 0,ls=0.0,diis 2 -7234.8189068943 -1.35D-03 4.86D-04 1.55D-04 71.8 + 4.86D-04 1.55D-04 + d= 0,ls=0.0,diis 3 -7234.8189481261 -4.12D-05 8.31D-05 1.10D-06 72.0 + 8.31D-05 1.10D-06 + d= 0,ls=0.0,diis 4 -7234.8189487214 -5.95D-07 6.86D-06 8.61D-09 72.2 + 6.86D-06 8.61D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.818948732001 - One electron energy = -9932.609588781801 - Coulomb energy = 2880.277124102619 - Exchange-Corr. energy = -182.486484052820 + Total DFT energy = -7234.818948721407 + One electron energy = -9932.609112093489 + Coulomb energy = 2880.276629911646 + Exchange-Corr. energy = -182.486466539564 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 54.000000031635 + Numeric. integr. density = 54.000000031643 - Total iterative time = 12.7s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-6.047610D+00 - MO Center= -3.2D-17, -2.0D-16, 3.5D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-6.047610D+00 + MO Center= -4.7D-12, -4.0D-16, 6.1D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.056790 1 Xe pz 12 0.646863 1 Xe pz - 14 -0.544851 1 Xe py 11 -0.333504 1 Xe py - 9 -0.189324 1 Xe pz - - Vector 18 Occ=2.000000D+00 E=-6.047610D+00 - MO Center= -7.1D-16, -5.3D-17, 3.7D-16, r^2= 1.9D-01 + 15 1.180797 1 Xe pz 12 0.722767 1 Xe pz + 9 -0.211540 1 Xe pz 14 0.157672 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-6.047610D+00 + MO Center= 3.3D-12, -8.3D-17, -1.7D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.188191 1 Xe px 10 0.727293 1 Xe px - 7 -0.212865 1 Xe px - - Vector 19 Occ=2.000000D+00 E=-2.820514D+00 - MO Center= 4.0D-16, -2.4D-16, -4.3D-16, r^2= 2.5D-01 + 13 1.191277 1 Xe px 10 0.729182 1 Xe px + 7 -0.213418 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.820514D+00 + MO Center= 1.7D-21, 1.6D-16, -2.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -1.363085 1 Xe dyz 29 1.275549 1 Xe dxy - 26 0.541880 1 Xe dyz 23 -0.507081 1 Xe dxy - - Vector 20 Occ=2.000000D+00 E=-2.820514D+00 - MO Center= -7.5D-16, 4.8D-17, -7.0D-16, r^2= 2.5D-01 + 31 0.933579 1 Xe dyy 33 -0.933582 1 Xe dzz + 25 -0.371134 1 Xe dyy 27 0.371136 1 Xe dzz + + Vector 20 Occ=1.000000D+00 E=-2.820514D+00 + MO Center= -2.6D-22, -8.8D-17, -5.3D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.362293 1 Xe dxy 32 1.275177 1 Xe dyz - 23 -0.541565 1 Xe dxy 26 -0.506933 1 Xe dyz - - Vector 21 Occ=2.000000D+00 E=-2.820514D+00 - MO Center= 2.6D-16, 1.2D-18, -2.9D-16, r^2= 2.5D-01 + 32 1.867161 1 Xe dyz 26 -0.742270 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.820514D+00 + MO Center= 6.6D-12, -7.8D-18, 2.3D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.865154 1 Xe dxz 24 -0.741472 1 Xe dxz - - Vector 22 Occ=2.000000D+00 E=-2.820514D+00 - MO Center= 4.2D-16, -8.0D-17, -3.9D-16, r^2= 2.5D-01 + 30 1.867584 1 Xe dxz 24 -0.742439 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.820514D+00 + MO Center= 6.6D-12, -4.6D-17, -3.4D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.984949 1 Xe dzz 28 -0.873064 1 Xe dxx - 27 -0.391556 1 Xe dzz 22 0.347077 1 Xe dxx - - Vector 23 Occ=2.000000D+00 E=-2.820514D+00 - MO Center= 7.8D-16, 1.6D-15, -3.0D-16, r^2= 2.5D-01 + 29 1.867584 1 Xe dxy 23 -0.742439 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.820514D+00 + MO Center= 8.8D-12, -4.2D-17, 1.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.071859 1 Xe dyy 28 -0.631850 1 Xe dxx - 33 -0.440009 1 Xe dzz 25 -0.426106 1 Xe dyy - 22 0.251185 1 Xe dxx 27 0.174921 1 Xe dzz - - Vector 24 Occ=2.000000D+00 E=-9.767786D-01 - MO Center= -2.4D-15, 1.1D-15, 6.7D-15, r^2= 1.2D+00 + 28 1.078769 1 Xe dxx 31 -0.539388 1 Xe dyy + 33 -0.539381 1 Xe dzz 22 -0.428854 1 Xe dxx + 25 0.214428 1 Xe dyy 27 0.214425 1 Xe dzz + + Vector 24 Occ=1.000000D+00 E=-9.767805D-01 + MO Center= 3.1D-10, 7.6D-16, -1.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.700039 1 Xe s 4 0.512351 1 Xe s - 6 -0.470538 1 Xe s 3 -0.274924 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-4.888463D-01 - MO Center= -8.2D-17, 4.3D-15, -4.6D-15, r^2= 1.7D+00 + 5 0.700047 1 Xe s 4 0.512353 1 Xe s + 6 -0.470526 1 Xe s 3 -0.274925 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.888457D-01 + MO Center= -6.1D-10, -4.1D-15, 1.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.910378 1 Xe px 13 0.537424 1 Xe px - 17 0.275879 1 Xe py 10 0.240989 1 Xe px - 19 0.216692 1 Xe px 14 0.162860 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-4.888463D-01 - MO Center= 1.4D-16, -4.4D-15, 7.5D-15, r^2= 1.7D+00 + 16 0.951675 1 Xe px 13 0.561803 1 Xe px + 10 0.251921 1 Xe px 19 0.226523 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-4.888457D-01 + MO Center= 1.6D-11, 2.1D-15, -2.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.908306 1 Xe py 14 0.536201 1 Xe py - 16 -0.277167 1 Xe px 11 0.240441 1 Xe py - 20 0.216199 1 Xe py 13 -0.163620 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-4.888463D-01 - MO Center= -1.5D-15, 7.2D-15, -4.7D-15, r^2= 1.7D+00 + 17 0.935722 1 Xe py 14 0.552386 1 Xe py + 11 0.247698 1 Xe py 20 0.222726 1 Xe py + 18 -0.173521 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-4.888457D-01 + MO Center= 1.6D-11, -2.3D-15, -3.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.949237 1 Xe pz 15 0.560364 1 Xe pz - 12 0.251276 1 Xe pz 21 0.225941 1 Xe pz - - Vector 28 Occ=0.000000D+00 E= 2.783642D-01 - MO Center= -4.7D-14, 1.1D-14, 1.6D-13, r^2= 4.3D+00 + 18 0.935722 1 Xe pz 15 0.552386 1 Xe pz + 12 0.247698 1 Xe pz 21 0.222726 1 Xe pz + 17 0.173521 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.783628D-01 + MO Center= 2.6D-09, 3.1D-14, -2.9D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.145029 1 Xe s 5 1.715687 1 Xe s - 34 -1.324016 1 Xe dxx 37 -1.324016 1 Xe dyy - 39 -1.324016 1 Xe dzz 4 0.749609 1 Xe s + 6 5.145028 1 Xe s 5 1.715685 1 Xe s + 34 -1.324015 1 Xe dxx 37 -1.324015 1 Xe dyy + 39 -1.324015 1 Xe dzz 4 0.749607 1 Xe s 28 0.696258 1 Xe dxx 31 0.696258 1 Xe dyy - 33 0.696258 1 Xe dzz 3 -0.386428 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 3.190622D-01 - MO Center= 1.4D-14, 9.1D-16, -1.8D-15, r^2= 5.0D+00 + 33 0.696258 1 Xe dzz 3 -0.386427 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.190619D-01 + MO Center= -3.4D-11, -2.4D-14, -2.0D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.312824 1 Xe px 16 -1.183739 1 Xe px - 13 -0.474035 1 Xe px 21 0.244667 1 Xe pz - 18 -0.220610 1 Xe pz 10 -0.201456 1 Xe px - - Vector 30 Occ=0.000000D+00 E= 3.190622D-01 - MO Center= 4.4D-15, -4.7D-14, -9.4D-15, r^2= 5.0D+00 + 21 1.309113 1 Xe pz 18 -1.180394 1 Xe pz + 15 -0.472695 1 Xe pz 20 0.290799 1 Xe py + 17 -0.262206 1 Xe py 12 -0.200887 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.190619D-01 + MO Center= -3.4D-11, -6.7D-14, 4.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.301358 1 Xe py 17 -1.173401 1 Xe py - 14 -0.469894 1 Xe py 21 0.274043 1 Xe pz - 18 -0.247097 1 Xe pz 11 -0.199696 1 Xe py - 19 -0.172359 1 Xe px 16 0.155412 1 Xe px - - Vector 31 Occ=0.000000D+00 E= 3.190622D-01 - MO Center= 3.1D-14, 7.2D-14, -1.6D-13, r^2= 5.0D+00 + 20 1.309113 1 Xe py 17 -1.180394 1 Xe py + 14 -0.472695 1 Xe py 21 -0.290799 1 Xe pz + 18 0.262206 1 Xe pz 11 -0.200887 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 3.190619D-01 + MO Center= -2.4D-09, 5.0D-14, 5.0D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.289721 1 Xe pz 18 -1.162907 1 Xe pz - 15 -0.465692 1 Xe pz 20 -0.299727 1 Xe py - 17 0.270256 1 Xe py 19 -0.212427 1 Xe px - 12 -0.197911 1 Xe pz 16 0.191540 1 Xe px - - Vector 32 Occ=0.000000D+00 E= 4.433452D-01 - MO Center= 6.1D-16, -5.4D-15, 1.5D-14, r^2= 1.9D+00 + 19 1.341022 1 Xe px 16 -1.209166 1 Xe px + 13 -0.484217 1 Xe px 10 -0.205783 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 4.433454D-01 + MO Center= -1.0D-18, 2.2D-14, -1.7D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.869008 1 Xe dzz 35 0.851031 1 Xe dxy - 36 -0.475505 1 Xe dxz 34 -0.466143 1 Xe dxx - 37 -0.402864 1 Xe dyy 33 0.293959 1 Xe dzz - 38 -0.290880 1 Xe dyz 29 0.287878 1 Xe dxy - 30 -0.160849 1 Xe dxz 28 -0.157682 1 Xe dxx - - Vector 33 Occ=0.000000D+00 E= 4.433452D-01 - MO Center= -6.7D-15, -3.0D-14, -1.7D-14, r^2= 1.9D+00 + 38 1.817644 1 Xe dyz 32 0.614855 1 Xe dyz + 26 -0.217402 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 4.433454D-01 + MO Center= -3.7D-19, -9.9D-15, -1.7D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.246494 1 Xe dxy 38 -0.976558 1 Xe dyz - 39 -0.513771 1 Xe dzz 29 0.421652 1 Xe dxy - 32 -0.330341 1 Xe dyz 34 0.292937 1 Xe dxx - 37 0.220834 1 Xe dyy 33 -0.173793 1 Xe dzz - - Vector 34 Occ=0.000000D+00 E= 4.433452D-01 - MO Center= -2.6D-16, -9.8D-15, 9.3D-15, r^2= 1.9D+00 + 37 0.908817 1 Xe dyy 39 -0.908827 1 Xe dzz + 31 0.307426 1 Xe dyy 33 -0.307429 1 Xe dzz + + Vector 34 Occ=0.000000D+00 E= 4.433454D-01 + MO Center= 1.7D-11, -3.1D-15, -1.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.470761 1 Xe dyz 35 1.009587 1 Xe dxy - 32 0.497514 1 Xe dyz 29 0.341513 1 Xe dxy - 36 0.283983 1 Xe dxz 26 -0.175913 1 Xe dyz - - Vector 35 Occ=0.000000D+00 E= 4.433452D-01 - MO Center= 4.4D-15, -7.0D-16, -3.4D-16, r^2= 1.9D+00 + 35 1.811805 1 Xe dxy 29 0.612880 1 Xe dxy + 23 -0.216704 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 4.433454D-01 + MO Center= 1.7D-11, 1.6D-16, -1.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.712083 1 Xe dxz 30 0.579147 1 Xe dxz - 38 -0.312711 1 Xe dyz 34 -0.271686 1 Xe dxx - 39 0.246050 1 Xe dzz 24 -0.204776 1 Xe dxz - - Vector 36 Occ=0.000000D+00 E= 4.433452D-01 - MO Center= 2.7D-15, -5.0D-16, 5.0D-16, r^2= 1.9D+00 + 36 1.811805 1 Xe dxz 30 0.612880 1 Xe dxz + 24 -0.216704 1 Xe dxz + + Vector 36 Occ=0.000000D+00 E= 4.433454D-01 + MO Center= 2.0D-11, 1.4D-15, -3.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.942927 1 Xe dyy 34 -0.846824 1 Xe dxx - 31 0.318964 1 Xe dyy 28 -0.286455 1 Xe dxx - 36 -0.257899 1 Xe dxz - - Vector 37 Occ=0.000000D+00 E= 1.360929D+00 - MO Center= 6.5D-17, 1.3D-16, -1.2D-16, r^2= 2.7D+00 + 34 1.049523 1 Xe dxx 37 -0.524771 1 Xe dyy + 39 -0.524753 1 Xe dzz 28 0.355023 1 Xe dxx + 31 -0.177514 1 Xe dyy 33 -0.177508 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.360928D+00 + MO Center= 7.4D-11, 5.1D-15, -2.8D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.723789 1 Xe s 34 -2.753090 1 Xe dxx - 37 -2.753090 1 Xe dyy 39 -2.753090 1 Xe dzz - 28 1.668538 1 Xe dxx 31 1.668538 1 Xe dyy - 33 1.668538 1 Xe dzz 4 1.566565 1 Xe s - 5 -1.560376 1 Xe s + 6 5.723791 1 Xe s 34 -2.753091 1 Xe dxx + 37 -2.753091 1 Xe dyy 39 -2.753091 1 Xe dzz + 28 1.668537 1 Xe dxx 31 1.668537 1 Xe dyy + 33 1.668537 1 Xe dzz 4 1.566565 1 Xe s + 5 -1.560373 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-6.047610D+00 + MO Center= -4.7D-12, 1.8D-16, 3.3D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.974928 1 Xe py 15 -0.684585 1 Xe pz + 11 0.596755 1 Xe py 12 -0.419036 1 Xe pz + 8 -0.174659 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-6.047610D+00 + MO Center= 3.3D-12, 2.5D-16, -4.6D-18, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.191277 1 Xe px 10 0.729182 1 Xe px + 7 -0.213418 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.820514D+00 + MO Center= -9.8D-22, -2.9D-16, -2.2D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.934239 1 Xe dyy 33 -0.934243 1 Xe dzz + 25 -0.371397 1 Xe dyy 27 0.371399 1 Xe dzz + + Vector 20 Occ=1.000000D+00 E=-2.820514D+00 + MO Center= 1.4D-22, -8.6D-17, -3.8D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.868482 1 Xe dyz 26 -0.742796 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.820514D+00 + MO Center= 6.6D-12, 7.9D-18, -7.5D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.833095 1 Xe dxz 24 -0.728728 1 Xe dxz + 29 0.361931 1 Xe dxy + + Vector 22 Occ=1.000000D+00 E=-2.820514D+00 + MO Center= 6.6D-12, 1.7D-17, 1.3D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.833095 1 Xe dxy 23 -0.728728 1 Xe dxy + 30 -0.361931 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.820514D+00 + MO Center= 8.8D-12, -3.5D-17, 2.3D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.078769 1 Xe dxx 31 -0.539389 1 Xe dyy + 33 -0.539381 1 Xe dzz 22 -0.428854 1 Xe dxx + 25 0.214428 1 Xe dyy 27 0.214425 1 Xe dzz + + Vector 24 Occ=1.000000D+00 E=-9.767805D-01 + MO Center= 3.1D-10, 1.4D-15, 5.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.700047 1 Xe s 4 0.512353 1 Xe s + 6 -0.470526 1 Xe s 3 -0.274925 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.888457D-01 + MO Center= -6.1D-10, -2.2D-15, -3.1D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.951675 1 Xe px 13 0.561803 1 Xe px + 10 0.251921 1 Xe px 19 0.226523 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-4.888457D-01 + MO Center= 1.6D-11, 7.5D-16, 8.7D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.949883 1 Xe pz 15 0.560745 1 Xe pz + 12 0.251447 1 Xe pz 21 0.226096 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-4.888457D-01 + MO Center= 1.6D-11, -1.6D-15, 2.0D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.949883 1 Xe py 14 0.560745 1 Xe py + 11 0.251447 1 Xe py 20 0.226096 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.783628D-01 + MO Center= 2.6D-09, 8.8D-14, 3.3D-14, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.145028 1 Xe s 5 1.715685 1 Xe s + 34 -1.324015 1 Xe dxx 37 -1.324015 1 Xe dyy + 39 -1.324015 1 Xe dzz 4 0.749607 1 Xe s + 28 0.696258 1 Xe dxx 31 0.696258 1 Xe dyy + 33 0.696258 1 Xe dzz 3 -0.386427 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.190619D-01 + MO Center= -3.4D-11, -5.2D-15, -4.2D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.337541 1 Xe pz 18 -1.206027 1 Xe pz + 15 -0.482960 1 Xe pz 12 -0.205249 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.190619D-01 + MO Center= -3.4D-11, -1.2D-13, -2.2D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.337541 1 Xe py 17 -1.206027 1 Xe py + 14 -0.482960 1 Xe py 11 -0.205249 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 3.190619D-01 + MO Center= -2.4D-09, 2.3D-14, 3.5D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.341022 1 Xe px 16 -1.209166 1 Xe px + 13 -0.484217 1 Xe px 10 -0.205783 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 4.433454D-01 + MO Center= 9.1D-19, 1.1D-14, 1.1D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817604 1 Xe dyz 32 0.614842 1 Xe dyz + 26 -0.217397 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 4.433454D-01 + MO Center= 1.1D-19, -1.0D-15, -9.8D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.908797 1 Xe dyy 39 -0.908807 1 Xe dzz + 31 0.307419 1 Xe dyy 33 -0.307423 1 Xe dzz + + Vector 34 Occ=0.000000D+00 E= 4.433454D-01 + MO Center= 1.7D-11, -4.0D-15, -1.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.745176 1 Xe dxy 29 0.590341 1 Xe dxy + 36 0.508782 1 Xe dxz 23 -0.208734 1 Xe dxy + 30 0.172106 1 Xe dxz + + Vector 35 Occ=0.000000D+00 E= 4.433454D-01 + MO Center= 1.7D-11, -2.1D-16, 1.2D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.745176 1 Xe dxz 30 0.590341 1 Xe dxz + 35 -0.508782 1 Xe dxy 24 -0.208734 1 Xe dxz + 29 -0.172106 1 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 4.433454D-01 + MO Center= 2.0D-11, -9.6D-16, -1.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.049523 1 Xe dxx 37 -0.524770 1 Xe dyy + 39 -0.524753 1 Xe dzz 28 0.355023 1 Xe dxx + 31 -0.177514 1 Xe dyy 33 -0.177508 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.360928D+00 + MO Center= 7.4D-11, 1.0D-14, -1.4D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.723791 1 Xe s 34 -2.753091 1 Xe dxx + 37 -2.753091 1 Xe dyy 39 -2.753091 1 Xe dzz + 28 1.668537 1 Xe dxx 31 1.668537 1 Xe dyy + 33 1.668537 1 Xe dzz 4 1.566565 1 Xe s + 5 -1.560373 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.5s wall: 14.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 7 9 11 + overlap 1.000 1.000 0.922 0.922 1.000 1.000 0.882 0.882 1.000 0.990 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 13 14 15 17 16 18 19 20 + overlap 0.990 0.951 0.951 1.000 1.000 0.887 0.887 1.000 0.999 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 27 26 28 29 30 + overlap 0.987 0.987 1.000 1.000 1.000 0.993 0.993 1.000 0.958 0.958 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 1.000 1.000 1.000 0.980 0.980 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 2.05E-4 2.06E-4 2.08E-4 5.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 4 4 4 0.89 0.90 0.91 0.91 0.91 0.91 0.23 0.0 0.0 0.0 +dft:xcrho 36 42 44 0.24 0.25 0.26 0.24 0.25 0.26 5.91E-3 0.0 0.0 0.0 +dft:tabcd 36 42 44 0.16 0.16 0.17 0.16 0.16 0.17 3.81E-3 0.0 0.0 0.0 +dft:ebf 36 42 44 3.70E-2 3.92E-2 4.20E-2 3.86E-2 3.98E-2 4.15E-2 9.43E-4 0.0 0.0 0.0 +dft:excf 36 42 44 2.70E-2 3.10E-2 3.50E-2 2.98E-2 3.21E-2 3.36E-2 7.64E-4 0.0 0.0 0.0 +dft:diag 9 9 9 2.00E-3 2.00E-3 2.00E-3 2.34E-3 2.34E-3 2.34E-3 2.60E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.19E-5 3.37E-5 3.62E-5 9.06E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 1.00E-3 1.75E-3 2.00E-3 1.29E-3 1.29E-3 1.29E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.75E-3 4.00E-3 4.10E-3 4.11E-3 4.11E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 4 4 4 0.89 0.90 0.91 0.91 0.91 0.91 0.23 0.0 0.0 0.0 +dft:dgemm 61 61 61 4.00E-3 4.75E-3 5.00E-3 3.83E-3 3.90E-3 3.93E-3 6.44E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 8.25E-3 1.10E-2 1.15E-2 1.15E-2 1.15E-2 1.15E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.70D+02 + with a timing overhead of 1.08D-04s + + + Task times cpu: 1.1s wall: 1.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cpw6b95 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F T F F F 1.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -21324,12 +32591,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + PW6B95 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -21341,7 +32608,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21356,7 +32623,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -21365,18 +32632,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PW6B95 Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -21385,228 +32646,515 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 72.4 + Time prior to 1st pass: 72.4 - Time after variat. SCF: 865.0 - Time prior to 1st pass: 865.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.8667480456 -7.23D+03 6.06D-03 9.88D-03 867.7 - d= 0,ls=0.0,diis 2 -7234.8680902588 -1.34D-03 9.71D-04 6.19D-04 870.2 - d= 0,ls=0.0,diis 3 -7234.8681315701 -4.13D-05 1.63D-04 4.28D-06 872.7 - d= 0,ls=0.0,diis 4 -7234.8681321423 -5.72D-07 1.36D-05 3.29D-08 875.3 - d= 0,ls=0.0,diis 5 -7234.8681321478 -5.43D-09 1.15D-06 2.40D-10 877.8 + d= 0,ls=0.0,diis 1 -7234.8667480378 -7.23D+03 3.03D-03 2.47D-03 72.6 + 3.03D-03 2.47D-03 + d= 0,ls=0.0,diis 2 -7234.8680902526 -1.34D-03 4.85D-04 1.55D-04 72.9 + 4.85D-04 1.55D-04 + d= 0,ls=0.0,diis 3 -7234.8681315645 -4.13D-05 8.17D-05 1.07D-06 73.1 + 8.17D-05 1.07D-06 + d= 0,ls=0.0,diis 4 -7234.8681321366 -5.72D-07 6.79D-06 8.23D-09 73.3 + 6.79D-06 8.23D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.868132147762 - One electron energy = -9932.611326861514 - Coulomb energy = 2880.278917653312 - Exchange-Corr. energy = -182.535722939561 + Total DFT energy = -7234.868132136646 + One electron energy = -9932.610842447461 + Coulomb energy = 2880.278415637535 + Exchange-Corr. energy = -182.535705326720 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 54.000000031655 + Numeric. integr. density = 54.000000031663 - Total iterative time = 12.8s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-6.047775D+00 - MO Center= 1.6D-16, -1.7D-16, -1.1D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-6.047776D+00 + MO Center= -5.5D-12, -6.4D-16, 3.3D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.932796 1 Xe py 13 -0.717229 1 Xe px - 11 0.570965 1 Xe py 10 -0.439016 1 Xe px - 15 -0.186082 1 Xe pz 8 -0.167110 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-6.047775D+00 - MO Center= -4.6D-16, 1.1D-16, -3.5D-18, r^2= 1.9D-01 + 14 0.878127 1 Xe py 15 -0.805013 1 Xe pz + 11 0.537501 1 Xe py 12 -0.492748 1 Xe pz + 8 -0.157316 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-6.047776D+00 + MO Center= 3.8D-12, -7.8D-17, -2.1D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.175812 1 Xe pz 12 0.719715 1 Xe pz - 9 -0.210646 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.820882D+00 - MO Center= -4.6D-16, -9.9D-17, 5.9D-17, r^2= 2.5D-01 + 13 1.191282 1 Xe px 10 0.729184 1 Xe px + 7 -0.213417 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.820882D+00 + MO Center= 3.2D-21, -7.6D-17, 2.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.853361 1 Xe dxy 23 -0.736781 1 Xe dxy - 32 -0.232812 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.820882D+00 - MO Center= 2.5D-17, -1.2D-15, -2.8D-16, r^2= 2.5D-01 + 31 0.927986 1 Xe dyy 33 -0.928000 1 Xe dzz + 25 -0.368910 1 Xe dyy 27 0.368915 1 Xe dzz + 32 -0.215794 1 Xe dyz + + Vector 20 Occ=1.000000D+00 E=-2.820882D+00 + MO Center= 3.2D-21, 1.7D-16, 4.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.851469 1 Xe dyz 26 -0.736029 1 Xe dyz - 29 0.230075 1 Xe dxy - - Vector 21 Occ=2.000000D+00 E=-2.820882D+00 - MO Center= 2.8D-16, 7.6D-18, -2.0D-16, r^2= 2.5D-01 + 32 1.855987 1 Xe dyz 26 -0.737825 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.820882D+00 + MO Center= 7.7D-12, 2.7D-17, -5.0D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.865074 1 Xe dxz 24 -0.741438 1 Xe dxz - - Vector 22 Occ=2.000000D+00 E=-2.820882D+00 - MO Center= -1.5D-17, -3.2D-17, 9.2D-18, r^2= 2.5D-01 + 29 1.822618 1 Xe dxy 23 -0.724560 1 Xe dxy + 30 0.411483 1 Xe dxz 24 -0.163580 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.820882D+00 + MO Center= 7.7D-12, -2.1D-17, 3.0D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.048818 1 Xe dxx 33 -0.742596 1 Xe dzz - 22 -0.416945 1 Xe dxx 31 -0.306222 1 Xe dyy - 27 0.295210 1 Xe dzz - - Vector 23 Occ=2.000000D+00 E=-2.820882D+00 - MO Center= -3.0D-17, 3.0D-18, 5.3D-16, r^2= 2.5D-01 + 30 1.822618 1 Xe dxz 24 -0.724560 1 Xe dxz + 29 -0.411483 1 Xe dxy 23 0.163580 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.820882D+00 + MO Center= 1.0D-11, -1.5D-17, 8.0D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.034352 1 Xe dyy 33 -0.782347 1 Xe dzz - 25 -0.411194 1 Xe dyy 27 0.311012 1 Xe dzz - 28 -0.252005 1 Xe dxx - - Vector 24 Occ=2.000000D+00 E=-9.771263D-01 - MO Center= 5.6D-15, -2.5D-16, -6.0D-15, r^2= 1.2D+00 + 28 1.078773 1 Xe dxx 31 -0.539399 1 Xe dyy + 33 -0.539374 1 Xe dzz 22 -0.428853 1 Xe dxx + 25 0.214431 1 Xe dyy 27 0.214422 1 Xe dzz + + Vector 24 Occ=1.000000D+00 E=-9.771283D-01 + MO Center= 3.6D-10, -5.6D-16, -1.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.700306 1 Xe s 4 0.512137 1 Xe s - 6 -0.471125 1 Xe s 3 -0.274936 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-4.892277D-01 - MO Center= 1.3D-15, -2.5D-15, -3.4D-15, r^2= 1.7D+00 + 5 0.700314 1 Xe s 4 0.512139 1 Xe s + 6 -0.471114 1 Xe s 3 -0.274938 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.892272D-01 + MO Center= -7.2D-10, 1.9D-16, -3.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.935795 1 Xe py 14 0.552433 1 Xe py - 11 0.247719 1 Xe py 20 0.222828 1 Xe py - 16 -0.171525 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-4.892277D-01 - MO Center= -5.4D-15, 2.5D-15, 5.1D-16, r^2= 1.7D+00 + 16 0.951610 1 Xe px 13 0.561769 1 Xe px + 10 0.251906 1 Xe px 19 0.226595 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-4.892272D-01 + MO Center= 1.9D-11, 2.8D-15, 1.9D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.936025 1 Xe px 13 0.552569 1 Xe px - 10 0.247780 1 Xe px 19 0.222883 1 Xe px - 17 0.171494 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-4.892277D-01 - MO Center= 1.2D-15, 1.0D-14, 4.7D-15, r^2= 1.7D+00 + 18 0.951457 1 Xe pz 15 0.561679 1 Xe pz + 12 0.251865 1 Xe pz 21 0.226559 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-4.892272D-01 + MO Center= 1.9D-11, -1.3D-15, -1.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.951379 1 Xe pz 15 0.561633 1 Xe pz - 12 0.251844 1 Xe pz 21 0.226539 1 Xe pz - - Vector 28 Occ=0.000000D+00 E= 2.775298D-01 - MO Center= 7.4D-14, -1.2D-14, -1.1D-13, r^2= 4.3D+00 + 17 0.951457 1 Xe py 14 0.561679 1 Xe py + 11 0.251865 1 Xe py 20 0.226559 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.775284D-01 + MO Center= 2.8D-09, -1.2D-13, -6.6D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.145339 1 Xe s 5 1.715611 1 Xe s - 34 -1.324155 1 Xe dxx 37 -1.324155 1 Xe dyy - 39 -1.324155 1 Xe dzz 4 0.749596 1 Xe s + 6 5.145337 1 Xe s 5 1.715609 1 Xe s + 34 -1.324153 1 Xe dxx 37 -1.324153 1 Xe dyy + 39 -1.324153 1 Xe dzz 4 0.749594 1 Xe s 28 0.696308 1 Xe dxx 31 0.696308 1 Xe dyy - 33 0.696308 1 Xe dzz 3 -0.386407 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 3.183047D-01 - MO Center= 1.1D-14, 1.2D-14, -2.4D-14, r^2= 5.0D+00 + 33 0.696308 1 Xe dzz 3 -0.386406 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.183043D-01 + MO Center= -3.9D-11, 2.4D-15, 7.7D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.324137 1 Xe py 17 -1.194001 1 Xe py - 14 -0.478152 1 Xe py 21 -0.208348 1 Xe pz - 11 -0.203206 1 Xe py 18 0.187872 1 Xe pz - - Vector 30 Occ=0.000000D+00 E= 3.183047D-01 - MO Center= -9.9D-14, -5.0D-15, 6.3D-14, r^2= 5.0D+00 + 21 1.338854 1 Xe pz 18 -1.207272 1 Xe pz + 15 -0.483467 1 Xe pz 12 -0.205465 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.183043D-01 + MO Center= -3.9D-11, 1.2D-13, -7.5D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.114545 1 Xe px 16 -1.005008 1 Xe px - 21 -0.741046 1 Xe pz 18 0.668216 1 Xe pz - 13 -0.402467 1 Xe px 15 0.267595 1 Xe pz - 10 -0.171042 1 Xe px - - Vector 31 Occ=0.000000D+00 E= 3.183047D-01 - MO Center= 3.0D-14, 4.7D-15, 4.4D-14, r^2= 5.0D+00 + 20 1.338854 1 Xe py 17 -1.207272 1 Xe py + 14 -0.483467 1 Xe py 11 -0.205465 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 3.183043D-01 + MO Center= -2.6D-09, 1.3D-16, -4.7D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.098067 1 Xe pz 18 -0.990149 1 Xe pz - 19 0.744673 1 Xe px 16 -0.671487 1 Xe px - 15 -0.396517 1 Xe pz 13 -0.268905 1 Xe px - 20 0.194986 1 Xe py 17 -0.175823 1 Xe py - 12 -0.168513 1 Xe pz - + 19 1.341010 1 Xe px 16 -1.209217 1 Xe px + 13 -0.484245 1 Xe px 10 -0.205796 1 Xe px + Vector 32 Occ=0.000000D+00 E= 4.428748D-01 - MO Center= 5.5D-16, -3.1D-15, 8.8D-16, r^2= 1.9D+00 + MO Center= -3.1D-20, -4.8D-16, 1.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.016626 1 Xe dzz 37 -0.596844 1 Xe dyy - 34 -0.419782 1 Xe dxx 36 0.410295 1 Xe dxz - 33 0.343884 1 Xe dzz 31 -0.201889 1 Xe dyy - + 38 1.817821 1 Xe dyz 32 0.614897 1 Xe dyz + 26 -0.217416 1 Xe dyz + Vector 33 Occ=0.000000D+00 E= 4.428748D-01 - MO Center= -1.6D-14, -3.2D-15, 3.0D-14, r^2= 1.9D+00 + MO Center= 1.9D-20, 4.5D-15, -3.5D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.399840 1 Xe dyz 35 -0.875424 1 Xe dxy - 36 -0.720066 1 Xe dxz 32 0.473510 1 Xe dyz - 29 -0.296121 1 Xe dxy 30 -0.243570 1 Xe dxz - 26 -0.167424 1 Xe dyz - + 37 0.908908 1 Xe dyy 39 -0.908913 1 Xe dzz + 31 0.307448 1 Xe dyy 33 -0.307449 1 Xe dzz + Vector 34 Occ=0.000000D+00 E= 4.428748D-01 - MO Center= -5.4D-15, -9.2D-16, 9.3D-16, r^2= 1.9D+00 + MO Center= 1.9D-11, -1.6D-15, 3.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.608558 1 Xe dxz 38 0.550498 1 Xe dyz - 30 0.544112 1 Xe dxz 35 -0.442979 1 Xe dxy - 39 -0.234307 1 Xe dzz 34 0.232328 1 Xe dxx - 24 -0.192388 1 Xe dxz 32 0.186211 1 Xe dyz - + 35 1.815930 1 Xe dxy 29 0.614258 1 Xe dxy + 23 -0.217190 1 Xe dxy + Vector 35 Occ=0.000000D+00 E= 4.428748D-01 - MO Center= 3.0D-15, 2.9D-16, 2.0D-15, r^2= 1.9D+00 + MO Center= 1.8D-11, -2.5D-16, 1.5D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.525199 1 Xe dxy 38 0.983214 1 Xe dyz - 29 0.515914 1 Xe dxy 32 0.332582 1 Xe dyz - 23 -0.182418 1 Xe dxy - + 36 1.815930 1 Xe dxz 30 0.614258 1 Xe dxz + 24 -0.217190 1 Xe dxz + Vector 36 Occ=0.000000D+00 E= 4.428748D-01 - MO Center= 7.7D-16, -8.4D-16, -2.7D-16, r^2= 1.9D+00 + MO Center= 2.3D-11, 5.4D-16, 2.5D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.929589 1 Xe dxx 37 -0.851613 1 Xe dyy - 28 0.314443 1 Xe dxx 31 -0.288067 1 Xe dyy - 38 -0.268819 1 Xe dyz 36 -0.164132 1 Xe dxz - - Vector 37 Occ=0.000000D+00 E= 1.359999D+00 - MO Center= 3.7D-17, 2.4D-16, -6.9D-17, r^2= 2.7D+00 + 34 1.049523 1 Xe dxx 37 -0.524766 1 Xe dyy + 39 -0.524758 1 Xe dzz 28 0.355012 1 Xe dxx + 31 -0.177508 1 Xe dyy 33 -0.177505 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.359998D+00 + MO Center= 9.2D-11, -6.8D-15, -2.7D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.723498 1 Xe s 34 -2.753053 1 Xe dxx + 6 5.723500 1 Xe s 34 -2.753053 1 Xe dxx 37 -2.753053 1 Xe dyy 39 -2.753053 1 Xe dzz - 28 1.668613 1 Xe dxx 31 1.668613 1 Xe dyy - 33 1.668613 1 Xe dzz 4 1.566809 1 Xe s - 5 -1.560466 1 Xe s + 28 1.668612 1 Xe dxx 31 1.668612 1 Xe dyy + 33 1.668612 1 Xe dzz 4 1.566809 1 Xe s + 5 -1.560462 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-6.047776D+00 + MO Center= -5.5D-12, -1.2D-16, -5.6D-18, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.178454 1 Xe py 11 0.721331 1 Xe py + 8 -0.211119 1 Xe py 15 -0.174354 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-6.047776D+00 + MO Center= 3.8D-12, 1.4D-17, -3.1D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.191282 1 Xe px 10 0.729184 1 Xe px + 7 -0.213417 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.820882D+00 + MO Center= 1.6D-21, -1.7D-17, -2.6D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.934197 1 Xe dyy 33 -0.934211 1 Xe dzz + 25 -0.371379 1 Xe dyy 27 0.371384 1 Xe dzz + + Vector 20 Occ=1.000000D+00 E=-2.820882D+00 + MO Center= 7.2D-23, 1.9D-17, -9.8D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.868407 1 Xe dyz 26 -0.742763 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.820882D+00 + MO Center= 7.7D-12, 3.1D-17, 2.7D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.868353 1 Xe dxy 23 -0.742741 1 Xe dxy + + Vector 22 Occ=1.000000D+00 E=-2.820882D+00 + MO Center= 7.7D-12, 1.2D-18, 1.7D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.868353 1 Xe dxz 24 -0.742741 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.820882D+00 + MO Center= 1.0D-11, -4.0D-17, 3.4D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.078773 1 Xe dxx 31 -0.539398 1 Xe dyy + 33 -0.539375 1 Xe dzz 22 -0.428853 1 Xe dxx + 25 0.214431 1 Xe dyy 27 0.214422 1 Xe dzz + + Vector 24 Occ=1.000000D+00 E=-9.771283D-01 + MO Center= 3.6D-10, 6.7D-17, -2.4D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.700314 1 Xe s 4 0.512139 1 Xe s + 6 -0.471114 1 Xe s 3 -0.274938 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.892272D-01 + MO Center= -7.2D-10, -6.4D-16, -6.0D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.951610 1 Xe px 13 0.561769 1 Xe px + 10 0.251906 1 Xe px 19 0.226595 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-4.892272D-01 + MO Center= 1.9D-11, -3.5D-16, 7.9D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.938211 1 Xe pz 15 0.553859 1 Xe pz + 12 0.248359 1 Xe pz 21 0.223405 1 Xe pz + 17 -0.159131 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-4.892272D-01 + MO Center= 1.9D-11, 1.1D-16, -6.4D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.938211 1 Xe py 14 0.553859 1 Xe py + 11 0.248359 1 Xe py 20 0.223405 1 Xe py + 18 0.159131 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 2.775284D-01 + MO Center= 2.8D-09, -7.8D-14, 4.9D-14, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.145337 1 Xe s 5 1.715609 1 Xe s + 34 -1.324153 1 Xe dxx 37 -1.324153 1 Xe dyy + 39 -1.324153 1 Xe dzz 4 0.749594 1 Xe s + 28 0.696308 1 Xe dxx 31 0.696308 1 Xe dyy + 33 0.696308 1 Xe dzz 3 -0.386406 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.183043D-01 + MO Center= -3.9D-11, 9.3D-15, -3.3D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.314290 1 Xe pz 18 -1.185123 1 Xe pz + 15 -0.474596 1 Xe pz 20 -0.266364 1 Xe py + 17 0.240186 1 Xe py 12 -0.201695 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.183043D-01 + MO Center= -3.9D-11, 6.2D-14, 8.2D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.314290 1 Xe py 17 -1.185123 1 Xe py + 14 -0.474596 1 Xe py 21 0.266364 1 Xe pz + 18 -0.240186 1 Xe pz 11 -0.201695 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 3.183043D-01 + MO Center= -2.6D-09, 4.7D-15, -2.1D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.341010 1 Xe px 16 -1.209217 1 Xe px + 13 -0.484245 1 Xe px 10 -0.205796 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 4.428748D-01 + MO Center= 2.4D-19, 2.6D-15, 7.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817754 1 Xe dyz 32 0.614875 1 Xe dyz + 26 -0.217408 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 4.428748D-01 + MO Center= 3.5D-20, 4.4D-15, -9.8D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.908886 1 Xe dyy 39 -0.908868 1 Xe dzz + 31 0.307440 1 Xe dyy 33 -0.307434 1 Xe dzz + + Vector 34 Occ=0.000000D+00 E= 4.428748D-01 + MO Center= 1.8D-11, 3.3D-17, 8.2D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.783355 1 Xe dxz 30 0.603239 1 Xe dxz + 35 0.352338 1 Xe dxy 24 -0.213294 1 Xe dxz + + Vector 35 Occ=0.000000D+00 E= 4.428748D-01 + MO Center= 1.8D-11, -3.2D-15, -1.7D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.783355 1 Xe dxy 29 0.603239 1 Xe dxy + 36 -0.352338 1 Xe dxz 23 -0.213294 1 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 4.428748D-01 + MO Center= 2.3D-11, -7.7D-16, -2.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.049523 1 Xe dxx 37 -0.524746 1 Xe dyy + 39 -0.524778 1 Xe dzz 28 0.355012 1 Xe dxx + 31 -0.177501 1 Xe dyy 33 -0.177512 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.359998D+00 + MO Center= 9.2D-11, -1.2D-15, 1.4D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.723500 1 Xe s 34 -2.753053 1 Xe dxx + 37 -2.753053 1 Xe dyy 39 -2.753053 1 Xe dzz + 28 1.668612 1 Xe dxx 31 1.668612 1 Xe dyy + 33 1.668612 1 Xe dzz 4 1.566809 1 Xe s + 5 -1.560462 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.8s wall: 14.8s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 11 + overlap 1.000 1.000 0.996 0.996 1.000 1.000 0.971 0.971 1.000 0.814 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 13 14 15 16 17 18 19 20 + overlap 0.814 0.989 0.989 1.000 1.000 0.828 0.828 1.000 0.994 0.994 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 0.973 0.973 1.000 1.000 1.000 0.983 0.983 1.000 0.967 0.967 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 35 34 36 37 38 39 + overlap 1.000 1.000 1.000 0.989 0.989 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 2.05E-4 2.06E-4 2.07E-4 5.18E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 4 4 4 0.90 0.90 0.91 0.91 0.91 0.91 0.23 0.0 0.0 0.0 +dft:xcrho 36 42 48 0.25 0.25 0.26 0.25 0.25 0.26 5.42E-3 0.0 0.0 0.0 +dft:tabcd 36 41 46 0.15 0.16 0.17 0.16 0.16 0.17 3.66E-3 0.0 0.0 0.0 +dft:ebf 36 42 48 3.90E-2 4.00E-2 4.20E-2 3.92E-2 4.00E-2 4.19E-2 8.73E-4 0.0 0.0 0.0 +dft:excf 36 41 46 3.00E-2 3.05E-2 3.20E-2 2.98E-2 3.20E-2 3.36E-2 7.30E-4 0.0 0.0 0.0 +dft:diag 9 9 9 3.00E-3 3.00E-3 3.00E-3 2.34E-3 2.35E-3 2.35E-3 2.61E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.27E-5 3.52E-5 3.81E-5 9.54E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 2.00E-3 2.00E-3 2.00E-3 1.28E-3 1.29E-3 1.29E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.50E-3 4.00E-3 4.10E-3 4.11E-3 4.11E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 4 4 4 0.90 0.90 0.91 0.91 0.91 0.91 0.23 0.0 0.0 0.0 +dft:dgemm 61 61 61 2.00E-3 3.25E-3 4.00E-3 3.82E-3 3.90E-3 3.92E-3 6.43E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 8.25E-3 1.00E-2 1.15E-2 1.15E-2 1.15E-2 1.15E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.68D+02 + with a timing overhead of 1.34D-04s + + + Task times cpu: 1.1s wall: 1.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cpwb6k uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F T F F F 1.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -21624,12 +33172,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + PWB6K Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -21641,7 +33189,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21656,7 +33204,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -21665,18 +33213,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PWB6K Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -21685,227 +33227,519 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 73.5 + Time prior to 1st pass: 73.5 - Time after variat. SCF: 879.7 - Time prior to 1st pass: 879.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.7470793353 -7.23D+03 6.04D-03 9.90D-03 882.2 - d= 0,ls=0.0,diis 2 -7234.7483990812 -1.32D-03 9.67D-04 6.07D-04 884.8 - d= 0,ls=0.0,diis 3 -7234.7484394585 -4.04D-05 1.67D-04 4.32D-06 887.3 - d= 0,ls=0.0,diis 4 -7234.7484400612 -6.03D-07 1.38D-05 3.65D-08 889.8 - d= 0,ls=0.0,diis 5 -7234.7484400672 -5.99D-09 1.24D-06 2.55D-10 892.4 + d= 0,ls=0.0,diis 1 -7234.7470793294 -7.23D+03 3.02D-03 2.48D-03 73.8 + 3.02D-03 2.48D-03 + d= 0,ls=0.0,diis 2 -7234.7483990765 -1.32D-03 4.84D-04 1.52D-04 74.0 + 4.84D-04 1.52D-04 + d= 0,ls=0.0,diis 3 -7234.7484394542 -4.04D-05 8.34D-05 1.08D-06 74.2 + 8.34D-05 1.08D-06 + d= 0,ls=0.0,diis 4 -7234.7484400568 -6.03D-07 6.91D-06 9.13D-09 74.4 + 6.91D-06 9.13D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.748440067152 - One electron energy = -9932.589022041337 - Coulomb energy = 2880.256017646173 - Exchange-Corr. energy = -182.415435671989 + Total DFT energy = -7234.748440056796 + One electron energy = -9932.588604555880 + Coulomb energy = 2880.255584400766 + Exchange-Corr. energy = -182.415419901681 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 54.000000031680 + Numeric. integr. density = 54.000000031688 - Total iterative time = 12.7s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-6.047913D+00 - MO Center= -3.3D-16, 5.0D-16, 7.6D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-6.047913D+00 + MO Center= -4.3D-12, -3.1D-16, -5.7D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.180342 1 Xe py 11 0.722486 1 Xe py - 8 -0.211458 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-6.047913D+00 - MO Center= -6.5D-16, -5.1D-16, 2.9D-16, r^2= 1.9D-01 + 14 1.032713 1 Xe py 11 0.632122 1 Xe py + 15 0.593835 1 Xe pz 12 0.363486 1 Xe pz + 8 -0.185010 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-6.047913D+00 + MO Center= 3.0D-12, -1.5D-16, -3.4D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.189053 1 Xe pz 12 0.727817 1 Xe pz - 9 -0.213018 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.820286D+00 - MO Center= 8.4D-16, -3.0D-16, -3.7D-16, r^2= 2.5D-01 + 13 1.191275 1 Xe px 10 0.729178 1 Xe px + 7 -0.213417 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.820286D+00 + MO Center= -8.8D-22, 7.5D-17, 6.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.249538 1 Xe dyz 29 -1.117115 1 Xe dxy - 30 0.824475 1 Xe dxz 26 -0.496741 1 Xe dyz - 23 0.444098 1 Xe dxy 24 -0.327762 1 Xe dxz - - Vector 20 Occ=2.000000D+00 E=-2.820286D+00 - MO Center= 4.5D-17, 1.4D-16, 2.9D-17, r^2= 2.5D-01 + 31 0.934232 1 Xe dyy 33 -0.934247 1 Xe dzz + 25 -0.371395 1 Xe dyy 27 0.371400 1 Xe dzz + + Vector 20 Occ=1.000000D+00 E=-2.820286D+00 + MO Center= 3.0D-21, 1.6D-16, 2.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.382759 1 Xe dxz 29 1.241038 1 Xe dxy - 24 -0.549702 1 Xe dxz 23 -0.493362 1 Xe dxy - 32 0.197188 1 Xe dyz - - Vector 21 Occ=2.000000D+00 E=-2.820286D+00 - MO Center= -1.7D-16, 6.8D-17, -3.5D-16, r^2= 2.5D-01 + 32 1.868479 1 Xe dyz 26 -0.742795 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.820286D+00 + MO Center= 5.9D-12, 1.9D-17, -7.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.374314 1 Xe dyz 30 -0.948323 1 Xe dxz - 29 0.838253 1 Xe dxy 26 -0.546345 1 Xe dyz - 24 0.376996 1 Xe dxz 23 -0.333239 1 Xe dxy - - Vector 22 Occ=2.000000D+00 E=-2.820286D+00 - MO Center= -5.0D-16, 1.5D-16, -3.8D-17, r^2= 2.5D-01 + 29 1.868410 1 Xe dxy 23 -0.742768 1 Xe dxy + + Vector 22 Occ=1.000000D+00 E=-2.820286D+00 + MO Center= 5.9D-12, 1.9D-17, 1.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.023078 1 Xe dyy 28 -0.807718 1 Xe dxx - 25 -0.406714 1 Xe dyy 22 0.321100 1 Xe dxx - 33 -0.215360 1 Xe dzz - - Vector 23 Occ=2.000000D+00 E=-2.820286D+00 - MO Center= 4.3D-16, -3.2D-16, -2.3D-16, r^2= 2.5D-01 + 30 1.868410 1 Xe dxz 24 -0.742768 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.820286D+00 + MO Center= 7.9D-12, 7.4D-17, 1.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.056632 1 Xe dzz 28 -0.714907 1 Xe dxx - 27 -0.420054 1 Xe dzz 31 -0.341725 1 Xe dyy - 22 0.284204 1 Xe dxx - - Vector 24 Occ=2.000000D+00 E=-9.763099D-01 - MO Center= 1.7D-15, -1.4D-15, -1.5D-15, r^2= 1.2D+00 + 28 1.078768 1 Xe dxx 31 -0.539396 1 Xe dyy + 33 -0.539372 1 Xe dzz 22 -0.428853 1 Xe dxx + 25 0.214432 1 Xe dyy 27 0.214422 1 Xe dzz + + Vector 24 Occ=1.000000D+00 E=-9.763116D-01 + MO Center= 2.7D-10, -3.8D-15, -1.0D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.699508 1 Xe s 4 0.512607 1 Xe s - 6 -0.470094 1 Xe s 3 -0.274874 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-4.882956D-01 - MO Center= -9.2D-16, 8.1D-16, 5.9D-16, r^2= 1.7D+00 + 5 0.699517 1 Xe s 4 0.512610 1 Xe s + 6 -0.470082 1 Xe s 3 -0.274876 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.882948D-01 + MO Center= -5.4D-10, 1.5D-15, -1.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.948133 1 Xe px 13 0.559747 1 Xe px - 10 0.250999 1 Xe px 19 0.225875 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-4.882956D-01 - MO Center= -9.6D-16, -3.1D-16, -2.2D-16, r^2= 1.7D+00 + 16 0.951529 1 Xe px 13 0.561752 1 Xe px + 10 0.251899 1 Xe px 19 0.226686 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-4.882948D-01 + MO Center= 1.3D-11, 2.5D-15, 5.4D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.944029 1 Xe py 14 0.557324 1 Xe py - 11 0.249913 1 Xe py 20 0.224897 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-4.882956D-01 - MO Center= 9.4D-16, -3.7D-16, 1.1D-15, r^2= 1.7D+00 + 18 0.879071 1 Xe pz 15 0.518975 1 Xe pz + 17 0.364200 1 Xe py 12 0.232717 1 Xe pz + 14 0.215012 1 Xe py 21 0.209424 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-4.882948D-01 + MO Center= 1.3D-11, -2.8D-15, -3.9D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.947423 1 Xe pz 15 0.559328 1 Xe pz - 12 0.250812 1 Xe pz 21 0.225706 1 Xe pz - - Vector 28 Occ=0.000000D+00 E= 2.793293D-01 - MO Center= 3.9D-14, -1.8D-14, -7.0D-15, r^2= 4.3D+00 + 17 0.879071 1 Xe py 14 0.518975 1 Xe py + 18 -0.364200 1 Xe pz 11 0.232717 1 Xe py + 15 -0.215012 1 Xe pz 20 0.209424 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.793280D-01 + MO Center= 2.8D-09, 7.0D-14, -1.7D-13, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.146111 1 Xe s 5 1.715279 1 Xe s - 34 -1.324590 1 Xe dxx 37 -1.324590 1 Xe dyy - 39 -1.324590 1 Xe dzz 4 0.750510 1 Xe s + 6 5.146110 1 Xe s 5 1.715277 1 Xe s + 34 -1.324588 1 Xe dxx 37 -1.324588 1 Xe dyy + 39 -1.324588 1 Xe dzz 4 0.750508 1 Xe s 28 0.696851 1 Xe dxx 31 0.696851 1 Xe dyy - 33 0.696851 1 Xe dzz 3 -0.386472 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 3.199506D-01 - MO Center= -4.0D-14, 5.7D-15, 1.8D-15, r^2= 5.0D+00 + 33 0.696851 1 Xe dzz 3 -0.386471 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.199504D-01 + MO Center= -3.1D-11, -4.2D-14, 8.9D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.312060 1 Xe px 16 -1.183187 1 Xe px - 13 -0.473833 1 Xe px 20 -0.209246 1 Xe py - 10 -0.201369 1 Xe px 17 0.188694 1 Xe py - 21 -0.181609 1 Xe pz 18 0.163771 1 Xe pz - - Vector 30 Occ=0.000000D+00 E= 3.199506D-01 - MO Center= 1.6D-15, 5.1D-15, 6.7D-15, r^2= 5.0D+00 + 21 1.340783 1 Xe pz 18 -1.209091 1 Xe pz + 15 -0.484206 1 Xe pz 12 -0.205778 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.199504D-01 + MO Center= -3.1D-11, 5.2D-14, 3.6D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.186181 1 Xe pz 18 -1.069672 1 Xe pz - 20 0.571041 1 Xe py 17 -0.514952 1 Xe py - 15 -0.428373 1 Xe pz 19 0.255255 1 Xe px - 16 -0.230183 1 Xe px 14 -0.206224 1 Xe py - 12 -0.182050 1 Xe pz - - Vector 31 Occ=0.000000D+00 E= 3.199506D-01 - MO Center= -7.7D-15, 1.1D-14, -6.7D-15, r^2= 5.0D+00 + 20 1.340783 1 Xe py 17 -1.209091 1 Xe py + 14 -0.484206 1 Xe py 11 -0.205778 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 3.199504D-01 + MO Center= -2.7D-09, -1.3D-13, -7.3D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.195155 1 Xe py 17 -1.077765 1 Xe py - 21 -0.598549 1 Xe pz 18 0.539758 1 Xe pz - 14 -0.431614 1 Xe py 15 0.216158 1 Xe pz - 11 -0.183427 1 Xe py - - Vector 32 Occ=0.000000D+00 E= 4.441683D-01 - MO Center= 4.4D-15, 3.6D-16, 6.0D-16, r^2= 1.9D+00 + 19 1.340995 1 Xe px 16 -1.209281 1 Xe px + 13 -0.484283 1 Xe px 10 -0.205810 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 4.441686D-01 + MO Center= 4.0D-19, 2.7D-14, -3.1D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.790070 1 Xe dxy 29 0.605534 1 Xe dxy - 36 0.240989 1 Xe dxz 23 -0.214105 1 Xe dxy - 38 0.196480 1 Xe dyz - - Vector 33 Occ=0.000000D+00 E= 4.441683D-01 - MO Center= 1.5D-15, -3.8D-15, 3.9D-15, r^2= 1.9D+00 + 38 1.817510 1 Xe dyz 32 0.614816 1 Xe dyz + 26 -0.217387 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 4.441686D-01 + MO Center= 3.5D-19, 2.6D-14, 1.9D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.650578 1 Xe dyz 36 -0.753442 1 Xe dxz - 32 0.558347 1 Xe dyz 30 -0.254870 1 Xe dxz - 26 -0.197421 1 Xe dyz - - Vector 34 Occ=0.000000D+00 E= 4.441683D-01 - MO Center= 2.2D-15, 4.6D-16, 2.5D-16, r^2= 1.9D+00 + 37 0.908761 1 Xe dyy 39 -0.908749 1 Xe dzz + 31 0.307410 1 Xe dyy 33 -0.307406 1 Xe dzz + + Vector 34 Occ=0.000000D+00 E= 4.441686D-01 + MO Center= 1.6D-11, -1.9D-16, 1.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.635715 1 Xe dxz 38 0.730596 1 Xe dyz - 30 0.553319 1 Xe dxz 35 -0.302372 1 Xe dxy - 32 0.247141 1 Xe dyz 24 -0.195643 1 Xe dxz - - Vector 35 Occ=0.000000D+00 E= 4.441683D-01 - MO Center= -9.6D-16, -3.0D-16, -5.1D-16, r^2= 1.9D+00 + 35 1.671185 1 Xe dxy 36 0.715290 1 Xe dxz + 29 0.565318 1 Xe dxy 30 0.241964 1 Xe dxz + 23 -0.199886 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 4.441686D-01 + MO Center= 1.6D-11, -2.9D-16, 1.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.039654 1 Xe dxx 37 -0.634765 1 Xe dyy - 39 -0.404889 1 Xe dzz 28 0.351688 1 Xe dxx - 31 -0.214724 1 Xe dyy - - Vector 36 Occ=0.000000D+00 E= 4.441683D-01 - MO Center= 8.9D-17, 1.2D-15, -1.3D-16, r^2= 1.9D+00 + 36 1.671185 1 Xe dxz 35 -0.715290 1 Xe dxy + 30 0.565318 1 Xe dxz 29 -0.241964 1 Xe dxy + 24 -0.199886 1 Xe dxz + + Vector 36 Occ=0.000000D+00 E= 4.441686D-01 + MO Center= 2.0D-11, 5.0D-15, -1.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.967521 1 Xe dzz 37 -0.834503 1 Xe dyy - 33 0.327287 1 Xe dzz 31 -0.282290 1 Xe dyy - - Vector 37 Occ=0.000000D+00 E= 1.362573D+00 - MO Center= 2.9D-17, -7.1D-17, -2.3D-16, r^2= 2.7D+00 + 34 1.049523 1 Xe dxx 37 -0.524751 1 Xe dyy + 39 -0.524773 1 Xe dzz 28 0.355026 1 Xe dxx + 31 -0.177509 1 Xe dyy 33 -0.177517 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.362572D+00 + MO Center= 5.6D-11, -4.8D-15, 1.6D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.722888 1 Xe s 34 -2.752800 1 Xe dxx - 37 -2.752800 1 Xe dyy 39 -2.752800 1 Xe dzz + 6 5.722889 1 Xe s 34 -2.752801 1 Xe dxx + 37 -2.752801 1 Xe dyy 39 -2.752801 1 Xe dzz 28 1.668231 1 Xe dxx 31 1.668231 1 Xe dyy 33 1.668231 1 Xe dzz 4 1.565987 1 Xe s - 5 -1.560671 1 Xe s + 5 -1.560668 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-6.047913D+00 + MO Center= -4.3D-12, -1.9D-16, 2.6D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.891619 1 Xe pz 14 -0.790032 1 Xe py + 12 0.545759 1 Xe pz 11 -0.483578 1 Xe py + 9 -0.159733 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-6.047913D+00 + MO Center= 3.0D-12, -1.8D-16, -3.4D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.191275 1 Xe px 10 0.729178 1 Xe px + 7 -0.213417 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.820286D+00 + MO Center= 2.7D-21, -1.6D-16, 7.4D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.934208 1 Xe dyy 33 -0.934224 1 Xe dzz + 25 -0.371385 1 Xe dyy 27 0.371391 1 Xe dzz + + Vector 20 Occ=1.000000D+00 E=-2.820286D+00 + MO Center= -2.4D-21, 1.9D-16, 7.1D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.868432 1 Xe dyz 26 -0.742776 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.820286D+00 + MO Center= 5.9D-12, 5.3D-17, -6.5D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.866826 1 Xe dxy 23 -0.742138 1 Xe dxy + + Vector 22 Occ=1.000000D+00 E=-2.820286D+00 + MO Center= 5.9D-12, 7.8D-17, 1.9D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.866826 1 Xe dxz 24 -0.742138 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.820286D+00 + MO Center= 7.9D-12, -8.3D-17, 4.9D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.078768 1 Xe dxx 31 -0.539398 1 Xe dyy + 33 -0.539370 1 Xe dzz 22 -0.428853 1 Xe dxx + 25 0.214432 1 Xe dyy 27 0.214421 1 Xe dzz + + Vector 24 Occ=1.000000D+00 E=-9.763116D-01 + MO Center= 2.7D-10, -2.8D-15, -3.7D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.699517 1 Xe s 4 0.512610 1 Xe s + 6 -0.470082 1 Xe s 3 -0.274876 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.882948D-01 + MO Center= -5.4D-10, 2.5D-15, -7.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.951529 1 Xe px 13 0.561752 1 Xe px + 10 0.251899 1 Xe px 19 0.226686 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-4.882948D-01 + MO Center= 1.3D-11, -8.0D-15, 3.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.746555 1 Xe pz 17 -0.589968 1 Xe py + 15 0.440742 1 Xe pz 14 -0.348299 1 Xe py + 12 0.197636 1 Xe pz 21 0.177854 1 Xe pz + 11 -0.156183 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-4.882948D-01 + MO Center= 1.3D-11, 1.2D-14, 8.1D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.746555 1 Xe py 18 0.589968 1 Xe pz + 14 0.440742 1 Xe py 15 0.348299 1 Xe pz + 11 0.197636 1 Xe py 20 0.177854 1 Xe py + 12 0.156183 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 2.793280D-01 + MO Center= 2.8D-09, -1.3D-14, -4.5D-14, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.146110 1 Xe s 5 1.715277 1 Xe s + 34 -1.324588 1 Xe dxx 37 -1.324588 1 Xe dyy + 39 -1.324588 1 Xe dzz 4 0.750508 1 Xe s + 28 0.696851 1 Xe dxx 31 0.696851 1 Xe dyy + 33 0.696851 1 Xe dzz 3 -0.386471 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.199504D-01 + MO Center= -3.1D-11, -2.2D-13, -7.2D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.280491 1 Xe pz 18 -1.154720 1 Xe pz + 15 -0.462432 1 Xe pz 20 0.398259 1 Xe py + 17 -0.359142 1 Xe py 12 -0.196524 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.199504D-01 + MO Center= -3.1D-11, 5.9D-14, -3.6D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.280491 1 Xe py 17 -1.154720 1 Xe py + 14 -0.462433 1 Xe py 21 -0.398259 1 Xe pz + 18 0.359142 1 Xe pz 11 -0.196524 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 3.199504D-01 + MO Center= -2.7D-09, 1.8D-13, 8.0D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.340995 1 Xe px 16 -1.209281 1 Xe px + 13 -0.484283 1 Xe px 10 -0.205810 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 4.441686D-01 + MO Center= -3.7D-19, -1.4D-14, -1.0D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817418 1 Xe dyz 32 0.614785 1 Xe dyz + 26 -0.217377 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 4.441686D-01 + MO Center= 9.7D-19, 1.9D-14, 3.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.908715 1 Xe dyy 39 -0.908703 1 Xe dzz + 31 0.307394 1 Xe dyy 33 -0.307391 1 Xe dzz + + Vector 34 Occ=0.000000D+00 E= 4.441686D-01 + MO Center= 1.6D-11, -4.3D-15, 1.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.813795 1 Xe dxy 29 0.613560 1 Xe dxy + 23 -0.216943 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 4.441686D-01 + MO Center= 1.6D-11, -2.6D-16, 6.4D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.813795 1 Xe dxz 30 0.613560 1 Xe dxz + 24 -0.216943 1 Xe dxz + + Vector 36 Occ=0.000000D+00 E= 4.441686D-01 + MO Center= 2.0D-11, -2.2D-15, 1.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.049523 1 Xe dxx 37 -0.524752 1 Xe dyy + 39 -0.524772 1 Xe dzz 28 0.355026 1 Xe dxx + 31 -0.177510 1 Xe dyy 33 -0.177517 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.362572D+00 + MO Center= 5.6D-11, -8.6D-15, 7.5D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.722889 1 Xe s 34 -2.752801 1 Xe dxx + 37 -2.752801 1 Xe dyy 39 -2.752801 1 Xe dzz + 28 1.668231 1 Xe dxx 31 1.668231 1 Xe dyy + 33 1.668231 1 Xe dzz 4 1.565987 1 Xe s + 5 -1.560668 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.5s wall: 14.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 10 + overlap 1.000 1.000 0.807 0.807 1.000 1.000 0.952 0.952 1.000 0.970 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 12 14 15 17 16 18 19 20 + overlap 0.970 0.973 0.973 1.000 1.000 0.979 0.979 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 27 26 28 29 30 + overlap 0.999 0.999 1.000 1.000 1.000 0.873 0.873 1.000 0.949 0.949 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 1.000 1.000 1.000 0.891 0.891 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 2.06E-4 2.07E-4 2.09E-4 5.23E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 4 4 4 0.90 0.90 0.90 0.90 0.90 0.90 0.23 0.0 0.0 0.0 +dft:xcrho 40 42 44 0.24 0.25 0.26 0.25 0.25 0.26 5.89E-3 0.0 0.0 0.0 +dft:tabcd 40 42 44 0.15 0.16 0.17 0.16 0.16 0.17 3.78E-3 0.0 0.0 0.0 +dft:ebf 40 42 44 3.60E-2 3.82E-2 4.00E-2 3.86E-2 3.97E-2 4.08E-2 9.27E-4 0.0 0.0 0.0 +dft:excf 40 42 44 3.10E-2 3.20E-2 3.40E-2 3.02E-2 3.21E-2 3.36E-2 7.63E-4 0.0 0.0 0.0 +dft:diag 9 9 9 9.99E-4 1.75E-3 2.00E-3 2.35E-3 2.35E-3 2.35E-3 2.62E-4 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.31E-5 3.45E-5 3.62E-5 9.06E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 3.00E-3 3.00E-3 3.00E-3 1.32E-3 1.32E-3 1.32E-3 1.66E-4 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.00E-3 3.00E-3 4.13E-3 4.13E-3 4.13E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 4 4 4 0.90 0.90 0.90 0.90 0.90 0.90 0.23 0.0 0.0 0.0 +dft:dgemm 61 61 61 4.00E-3 4.00E-3 4.00E-3 3.84E-3 3.92E-3 3.95E-3 6.47E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.02E-2 1.20E-2 1.15E-2 1.15E-2 1.15E-2 1.15E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.70D+02 + with a timing overhead of 1.08D-04s + + + Task times cpu: 1.1s wall: 1.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cvs98 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F T F F F 1.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -21923,12 +33757,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VS98 Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -21940,7 +33774,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21955,7 +33789,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -21964,18 +33798,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VS98 Correlation (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -21984,130 +33812,139 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 74.7 + Time prior to 1st pass: 74.7 - Time after variat. SCF: 894.2 - Time prior to 1st pass: 894.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.3364023932 -7.23D+03 6.73D-03 1.21D-01 896.7 - d= 0,ls=0.0,diis 2 -7234.3374557982 -1.05D-03 1.13D-03 2.58D-04 899.2 - d= 0,ls=0.0,diis 3 -7234.3374704025 -1.46D-05 9.34D-05 4.69D-06 901.8 - d= 0,ls=0.0,diis 4 -7234.3374708591 -4.57D-07 2.36D-05 1.98D-07 904.3 - d= 0,ls=0.0,diis 5 -7234.3374708757 -1.66D-08 1.89D-06 7.64D-10 906.8 + d= 0,ls=0.0,diis 1 -7234.3364023929 -7.23D+03 3.37D-03 3.03D-02 74.9 + 3.37D-03 3.03D-02 + d= 0,ls=0.0,diis 2 -7234.3374557979 -1.05D-03 5.63D-04 6.44D-05 75.1 + 5.63D-04 6.44D-05 + d= 0,ls=0.0,diis 3 -7234.3374704020 -1.46D-05 4.67D-05 1.17D-06 75.3 + 4.67D-05 1.17D-06 + d= 0,ls=0.0,diis 4 -7234.3374708586 -4.57D-07 1.18D-05 4.96D-08 75.6 + 1.18D-05 4.96D-08 + d= 0,ls=0.0,diis 5 -7234.3374708752 -1.66D-08 9.46D-07 1.91D-10 75.8 + 9.46D-07 1.91D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.337470875656 - One electron energy = -9931.405587248908 - Coulomb energy = 2879.050715759228 - Exchange-Corr. energy = -181.982599385977 + Total DFT energy = -7234.337470875173 + One electron energy = -9931.405587244089 + Coulomb energy = 2879.050715755161 + Exchange-Corr. energy = -181.982599386244 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000036993 - Total iterative time = 12.6s + Total iterative time = 1.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-6.062100D+00 - MO Center= -1.1D-16, -8.3D-17, 1.2D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-6.062100D+00 + MO Center= 5.1D-15, 1.3D-14, -9.1D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.995653 1 Xe py 15 -0.648884 1 Xe pz - 11 0.608271 1 Xe py 12 -0.396420 1 Xe pz - 8 -0.177855 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-6.062100D+00 - MO Center= -3.4D-16, 4.9D-17, -2.1D-16, r^2= 1.9D-01 + 13 1.118874 1 Xe px 10 0.683549 1 Xe px + 14 -0.411369 1 Xe py 11 -0.251316 1 Xe py + 7 -0.199866 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-6.062100D+00 + MO Center= 5.2D-15, 1.3D-14, -1.8D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.999481 1 Xe pz 14 0.651690 1 Xe py - 12 0.610609 1 Xe pz 11 0.398134 1 Xe py - 9 -0.178539 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.820760D+00 - MO Center= 3.5D-16, 3.2D-17, -1.5D-17, r^2= 2.5D-01 + 15 1.192099 1 Xe pz 12 0.728284 1 Xe pz + 9 -0.212946 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.820760D+00 + MO Center= -6.8D-15, -1.8D-14, 5.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.037877 1 Xe dxx 31 -0.775311 1 Xe dyy - 22 -0.412127 1 Xe dxx 25 0.307866 1 Xe dyy - 33 -0.262566 1 Xe dzz - - Vector 20 Occ=2.000000D+00 E=-2.820760D+00 - MO Center= 1.3D-16, 5.1D-17, 3.6D-16, r^2= 2.5D-01 + 29 1.064143 1 Xe dxy 31 0.887123 1 Xe dyy + 33 -0.466478 1 Xe dzz 23 -0.422557 1 Xe dxy + 28 -0.420645 1 Xe dxx 25 -0.352265 1 Xe dyy + 27 0.185232 1 Xe dzz 22 0.167032 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.820760D+00 + MO Center= -5.4D-15, -1.4D-14, 3.2D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.361333 1 Xe dxz 32 1.009617 1 Xe dyz - 24 -0.540568 1 Xe dxz 33 0.434985 1 Xe dzz - 26 -0.400906 1 Xe dyz 31 -0.300046 1 Xe dyy - 27 -0.172727 1 Xe dzz 29 -0.167417 1 Xe dxy - - Vector 21 Occ=2.000000D+00 E=-2.820760D+00 - MO Center= 1.4D-17, -2.0D-16, -5.8D-17, r^2= 2.5D-01 + 29 1.441331 1 Xe dxy 28 0.603420 1 Xe dxx + 31 -0.587006 1 Xe dyy 23 -0.572334 1 Xe dxy + 22 -0.239610 1 Xe dxx 25 0.233092 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.820760D+00 + MO Center= -5.1D-15, -1.3D-14, 4.4D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.951201 1 Xe dzz 31 -0.687500 1 Xe dyy - 30 -0.559307 1 Xe dxz 32 -0.531058 1 Xe dyz - 27 -0.377710 1 Xe dzz 25 0.272997 1 Xe dyy - 28 -0.263701 1 Xe dxx 24 0.222094 1 Xe dxz - 26 0.210876 1 Xe dyz - - Vector 22 Occ=2.000000D+00 E=-2.820760D+00 - MO Center= 1.7D-17, -3.0D-17, 1.8D-17, r^2= 2.5D-01 + 32 1.749531 1 Xe dyz 26 -0.694716 1 Xe dyz + 30 0.659152 1 Xe dxz 24 -0.261741 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.820760D+00 + MO Center= -3.6D-16, -4.6D-17, -3.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.481188 1 Xe dyz 30 -1.130266 1 Xe dxz - 26 -0.588160 1 Xe dyz 24 0.448814 1 Xe dxz - - Vector 23 Occ=2.000000D+00 E=-2.820760D+00 - MO Center= -6.3D-17, -4.9D-17, -9.4D-18, r^2= 2.5D-01 + 33 0.971054 1 Xe dzz 28 -0.788174 1 Xe dxx + 29 0.533030 1 Xe dxy 27 -0.385593 1 Xe dzz + 22 0.312973 1 Xe dxx 23 -0.211659 1 Xe dxy + 31 -0.182880 1 Xe dyy + + Vector 23 Occ=1.000000D+00 E=-2.820760D+00 + MO Center= 2.2D-17, -9.7D-18, -2.8D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.855661 1 Xe dxy 23 -0.736859 1 Xe dxy - 30 0.226801 1 Xe dxz - - Vector 24 Occ=2.000000D+00 E=-9.658484D-01 - MO Center= -5.5D-15, 1.2D-16, -1.6D-15, r^2= 1.2D+00 + 30 1.745496 1 Xe dxz 24 -0.693113 1 Xe dxz + 32 -0.657710 1 Xe dyz 26 0.261168 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-9.658484D-01 + MO Center= 5.4D-14, 1.4D-13, -2.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.711044 1 Xe s 6 -0.495435 1 Xe s 4 0.441798 1 Xe s 3 -0.268123 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-4.858700D-01 - MO Center= 3.2D-15, -1.6D-15, 6.1D-16, r^2= 1.8D+00 + + Vector 25 Occ=1.000000D+00 E=-4.858700D-01 + MO Center= 9.6D-15, 3.2D-14, -9.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.931031 1 Xe px 13 0.550264 1 Xe px - 10 0.246174 1 Xe px 19 0.243896 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-4.858700D-01 - MO Center= -3.0D-15, 3.8D-15, -2.0D-15, r^2= 1.8D+00 + 18 0.934645 1 Xe pz 15 0.552400 1 Xe pz + 12 0.247130 1 Xe pz 21 0.244842 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-4.858700D-01 + MO Center= -8.5D-15, 4.0D-14, -2.3D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.933462 1 Xe py 14 0.551701 1 Xe py - 11 0.246817 1 Xe py 20 0.244533 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-4.858700D-01 - MO Center= -1.5D-15, -3.6D-15, 8.2D-16, r^2= 1.8D+00 + 16 0.873293 1 Xe px 13 0.516139 1 Xe px + 17 -0.333051 1 Xe py 10 0.230908 1 Xe px + 19 0.228771 1 Xe px 14 -0.196842 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-4.858700D-01 + MO Center= 5.8D-13, 1.5D-12, 3.4D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.931370 1 Xe pz 15 0.550464 1 Xe pz - 12 0.246263 1 Xe pz 21 0.243984 1 Xe pz - + 17 0.873602 1 Xe py 14 0.516322 1 Xe py + 16 0.333116 1 Xe px 11 0.230989 1 Xe py + 20 0.228851 1 Xe py 13 0.196881 1 Xe px + Vector 28 Occ=0.000000D+00 E= 2.460307D-01 - MO Center= -8.9D-15, -1.2D-13, -1.1D-13, r^2= 4.4D+00 + MO Center= 1.0D-10, 2.8D-10, 7.7D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.320115 1 Xe s 5 1.676597 1 Xe s @@ -22115,79 +33952,74 @@ set dft:direct F 39 -1.409360 1 Xe dzz 4 0.781183 1 Xe s 28 0.738331 1 Xe dxx 31 0.738331 1 Xe dyy 33 0.738331 1 Xe dzz 3 -0.383465 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.916668D-01 - MO Center= -5.0D-14, 6.6D-14, 1.1D-13, r^2= 5.0D+00 + MO Center= -1.0D-10, -2.8D-10, 2.1D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.084509 1 Xe pz 18 0.990734 1 Xe pz - 20 -0.668419 1 Xe py 17 0.610623 1 Xe py - 19 0.408301 1 Xe px 15 0.397409 1 Xe pz - 16 -0.372996 1 Xe px 14 0.244936 1 Xe py - 12 0.168572 1 Xe pz - + 20 -1.253408 1 Xe py 17 1.145030 1 Xe py + 19 -0.467568 1 Xe px 14 0.459301 1 Xe py + 16 0.427139 1 Xe px 11 0.194825 1 Xe py + 13 0.171336 1 Xe px + Vector 30 Occ=0.000000D+00 E= 2.916668D-01 - MO Center= 1.7D-14, -3.0D-14, 3.1D-15, r^2= 5.0D+00 + MO Center= 1.1D-12, -4.1D-13, 1.4D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.132584 1 Xe px 16 1.034652 1 Xe px - 21 -0.630378 1 Xe pz 18 0.575871 1 Xe pz - 13 0.415026 1 Xe px 20 0.330954 1 Xe py - 17 -0.302337 1 Xe py 15 0.230997 1 Xe pz - 10 0.176044 1 Xe px - + 19 -1.253408 1 Xe px 16 1.145030 1 Xe px + 20 0.467568 1 Xe py 13 0.459301 1 Xe px + 17 -0.427139 1 Xe py 10 0.194825 1 Xe px + 14 -0.171336 1 Xe py + Vector 31 Occ=0.000000D+00 E= 2.916668D-01 - MO Center= 2.7D-14, 5.4D-14, -3.0D-14, r^2= 5.0D+00 + MO Center= 6.3D-16, 1.5D-14, -8.1D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.110558 1 Xe py 17 1.014531 1 Xe py - 19 -0.583264 1 Xe px 16 0.532831 1 Xe px - 21 0.464884 1 Xe pz 18 -0.424687 1 Xe pz - 14 0.406954 1 Xe py 13 0.213732 1 Xe px - 11 0.172620 1 Xe py 15 -0.170353 1 Xe pz - + 21 -1.337779 1 Xe pz 18 1.222105 1 Xe pz + 15 0.490218 1 Xe pz 12 0.207939 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 4.397916D-01 - MO Center= 1.7D-15, -6.6D-17, -1.6D-15, r^2= 1.9D+00 + MO Center= -2.0D-14, -4.3D-14, 4.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.962371 1 Xe dzz 34 -0.843512 1 Xe dxx - 33 0.323728 1 Xe dzz 28 -0.283745 1 Xe dxx - + 35 1.767118 1 Xe dxy 29 0.594433 1 Xe dxy + 39 -0.224505 1 Xe dzz 23 -0.209815 1 Xe dxy + 37 0.199645 1 Xe dyy + Vector 33 Occ=0.000000D+00 E= 4.397916D-01 - MO Center= 3.9D-15, 7.9D-16, -1.5D-15, r^2= 1.9D+00 + MO Center= -1.7D-14, -4.5D-14, -1.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.720249 1 Xe dxy 29 0.578667 1 Xe dxy - 38 -0.460952 1 Xe dyz 36 -0.335912 1 Xe dxz - 23 -0.204250 1 Xe dxy 32 -0.155058 1 Xe dyz - + 38 1.706863 1 Xe dyz 36 0.625361 1 Xe dxz + 32 0.574164 1 Xe dyz 30 0.210362 1 Xe dxz + 26 -0.202661 1 Xe dyz + Vector 34 Occ=0.000000D+00 E= 4.397916D-01 - MO Center= 1.6D-15, -4.0D-15, 1.2D-15, r^2= 1.9D+00 + MO Center= -7.6D-15, -5.3D-14, -1.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.031433 1 Xe dyy 34 -0.615281 1 Xe dxx - 39 -0.416152 1 Xe dzz 31 0.346959 1 Xe dyy - 38 -0.215952 1 Xe dyz 28 -0.206972 1 Xe dxx - + 37 1.016472 1 Xe dyy 34 -0.679406 1 Xe dxx + 31 0.341926 1 Xe dyy 39 -0.337066 1 Xe dzz + 35 -0.296229 1 Xe dxy 28 -0.228542 1 Xe dxx + Vector 35 Occ=0.000000D+00 E= 4.397916D-01 - MO Center= -5.0D-15, 7.4D-15, 2.7D-16, r^2= 1.9D+00 + MO Center= 6.0D-15, -2.2D-15, -1.2D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.369093 1 Xe dyz 36 -1.162166 1 Xe dxz - 32 0.460543 1 Xe dyz 30 -0.390936 1 Xe dxz - 26 -0.162556 1 Xe dyz 35 0.159068 1 Xe dxy - + 36 1.706905 1 Xe dxz 38 -0.625357 1 Xe dyz + 30 0.574178 1 Xe dxz 32 -0.210361 1 Xe dyz + 24 -0.202666 1 Xe dxz + Vector 36 Occ=0.000000D+00 E= 4.397916D-01 - MO Center= 2.0D-14, 2.4D-14, 2.6D-14, r^2= 1.9D+00 + MO Center= -1.3D-14, 1.8D-15, -2.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.351615 1 Xe dxz 38 1.081804 1 Xe dyz - 35 0.554375 1 Xe dxy 30 0.454664 1 Xe dxz - 32 0.363903 1 Xe dyz 29 0.186484 1 Xe dxy - 24 -0.160481 1 Xe dxz - + 39 0.968252 1 Xe dzz 34 -0.799577 1 Xe dxx + 33 0.325706 1 Xe dzz 35 0.306641 1 Xe dxy + 28 -0.268966 1 Xe dxx 37 -0.168675 1 Xe dyy + Vector 37 Occ=0.000000D+00 E= 1.342364D+00 - MO Center= 6.5D-16, -1.5D-15, -8.5D-16, r^2= 2.6D+00 + MO Center= -1.6D-12, -4.4D-12, 1.1D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.590676 1 Xe s 34 -2.731526 1 Xe dxx @@ -22195,22 +34027,328 @@ set dft:direct F 28 1.725136 1 Xe dxx 31 1.725136 1 Xe dyy 33 1.725136 1 Xe dzz 4 1.686891 1 Xe s 5 -1.676233 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-6.062100D+00 + MO Center= 4.4D-15, 1.3D-14, 3.4D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.118413 1 Xe px 10 0.683268 1 Xe px + 14 -0.414263 1 Xe py 11 -0.253084 1 Xe py + 7 -0.199784 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-6.062100D+00 + MO Center= 6.7D-15, 1.5D-14, 8.0D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.192655 1 Xe pz 12 0.728624 1 Xe pz + 9 -0.213046 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.820760D+00 + MO Center= -6.7D-15, -1.8D-14, 6.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.062209 1 Xe dxy 31 0.887892 1 Xe dyy + 33 -0.467034 1 Xe dzz 23 -0.421789 1 Xe dxy + 28 -0.420858 1 Xe dxx 25 -0.352570 1 Xe dyy + 27 0.185453 1 Xe dzz 22 0.167117 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.820760D+00 + MO Center= -5.7D-15, -1.3D-14, 1.6D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.443377 1 Xe dxy 28 0.601661 1 Xe dxx + 31 -0.586276 1 Xe dyy 23 -0.573146 1 Xe dxy + 22 -0.238912 1 Xe dxx 25 0.232802 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.820760D+00 + MO Center= -5.6D-15, -1.5D-14, 1.2D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.751223 1 Xe dyz 26 -0.695387 1 Xe dyz + 30 0.654563 1 Xe dxz 24 -0.259918 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.820760D+00 + MO Center= 7.0D-16, -3.7D-16, -1.4D-15, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.972124 1 Xe dzz 28 -0.790438 1 Xe dxx + 29 0.532109 1 Xe dxy 27 -0.386018 1 Xe dzz + 22 0.313873 1 Xe dxx 23 -0.211294 1 Xe dxy + 31 -0.181686 1 Xe dyy + + Vector 23 Occ=1.000000D+00 E=-2.820760D+00 + MO Center= -5.7D-16, 2.1D-16, 1.7D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.749573 1 Xe dxz 24 -0.694733 1 Xe dxz + 32 -0.654060 1 Xe dyz 26 0.259718 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-9.658484D-01 + MO Center= 5.5D-14, 1.4D-13, -1.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.711044 1 Xe s 6 -0.495435 1 Xe s + 4 0.441798 1 Xe s 3 -0.268123 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.858700D-01 + MO Center= 2.7D-15, 2.5D-14, -6.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.933074 1 Xe pz 15 0.551471 1 Xe pz + 12 0.246714 1 Xe pz 21 0.244431 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-4.858700D-01 + MO Center= -1.8D-15, 3.6D-14, 1.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.873064 1 Xe px 13 0.516004 1 Xe px + 17 -0.329232 1 Xe py 10 0.230847 1 Xe px + 19 0.228711 1 Xe px 14 -0.194585 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-4.858700D-01 + MO Center= 5.7D-13, 1.5D-12, 5.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.874764 1 Xe py 14 0.517008 1 Xe py + 16 0.330049 1 Xe px 11 0.231296 1 Xe py + 20 0.229156 1 Xe py 13 0.195068 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 2.460307D-01 + MO Center= 1.0D-10, 2.8D-10, 3.9D-13, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.320115 1 Xe s 5 1.676597 1 Xe s + 34 -1.409360 1 Xe dxx 37 -1.409360 1 Xe dyy + 39 -1.409360 1 Xe dzz 4 0.781183 1 Xe s + 28 0.738331 1 Xe dxx 31 0.738331 1 Xe dyy + 33 0.738331 1 Xe dzz 3 -0.383465 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.916668D-01 + MO Center= -1.0D-10, -2.8D-10, 2.1D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.253405 1 Xe py 17 1.145027 1 Xe py + 19 -0.467578 1 Xe px 14 0.459300 1 Xe py + 16 0.427148 1 Xe px 11 0.194824 1 Xe py + 13 0.171340 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 2.916668D-01 + MO Center= 1.3D-12, -4.6D-13, -9.5D-16, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.253405 1 Xe px 16 1.145027 1 Xe px + 20 0.467578 1 Xe py 13 0.459299 1 Xe px + 17 -0.427148 1 Xe py 10 0.194824 1 Xe px + 14 -0.171340 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 2.916668D-01 + MO Center= 7.5D-15, 1.1D-14, -3.9D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.337779 1 Xe pz 18 1.222105 1 Xe pz + 15 0.490218 1 Xe pz 12 0.207939 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 4.397916D-01 + MO Center= -1.7D-14, -6.0D-14, -3.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.765813 1 Xe dxy 29 0.593994 1 Xe dxy + 39 -0.224031 1 Xe dzz 23 -0.209660 1 Xe dxy + 37 0.197244 1 Xe dyy + + Vector 33 Occ=0.000000D+00 E= 4.397916D-01 + MO Center= -1.2D-14, -3.6D-14, -9.3D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.713272 1 Xe dyz 36 0.602241 1 Xe dxz + 32 0.576320 1 Xe dyz 26 -0.203422 1 Xe dyz + 30 0.202585 1 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 4.397916D-01 + MO Center= -7.1D-15, -5.2D-14, 3.0D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.015506 1 Xe dyy 34 -0.685733 1 Xe dxx + 31 0.341601 1 Xe dyy 39 -0.329774 1 Xe dzz + 35 -0.289957 1 Xe dxy 28 -0.230670 1 Xe dxx + + Vector 35 Occ=0.000000D+00 E= 4.397916D-01 + MO Center= 1.9D-15, -6.6D-16, 2.4D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.714639 1 Xe dxz 38 -0.603541 1 Xe dyz + 30 0.576780 1 Xe dxz 24 -0.203584 1 Xe dxz + 32 -0.203022 1 Xe dyz + + Vector 36 Occ=0.000000D+00 E= 4.397916D-01 + MO Center= -1.4D-15, -7.9D-16, -1.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.970816 1 Xe dzz 34 -0.794094 1 Xe dxx + 33 0.326568 1 Xe dzz 35 0.309827 1 Xe dxy + 28 -0.267122 1 Xe dxx 37 -0.176721 1 Xe dyy + + Vector 37 Occ=0.000000D+00 E= 1.342364D+00 + MO Center= -1.6D-12, -4.4D-12, 5.6D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.590676 1 Xe s 34 -2.731526 1 Xe dxx + 37 -2.731526 1 Xe dyy 39 -2.731526 1 Xe dzz + 28 1.725136 1 Xe dxx 31 1.725136 1 Xe dyy + 33 1.725136 1 Xe dzz 4 1.686891 1 Xe s + 5 -1.676233 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.4s wall: 14.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 8 9 10 + overlap 1.000 1.000 0.800 0.800 0.882 1.000 0.994 0.856 0.861 0.961 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 0.958 0.996 0.837 0.837 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.996 0.996 1.000 1.000 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.54E-4 2.56E-4 2.58E-4 5.16E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:xcrho 40 51 55 0.30 0.31 0.32 0.31 0.31 0.33 5.92E-3 0.0 0.0 0.0 +dft:tabcd 40 51 55 0.20 0.20 0.21 0.20 0.20 0.21 3.83E-3 0.0 0.0 0.0 +dft:ebf 40 51 55 4.30E-2 4.72E-2 5.20E-2 4.83E-2 5.01E-2 5.29E-2 9.62E-4 0.0 0.0 0.0 +dft:excf 40 51 55 3.20E-2 3.90E-2 4.60E-2 3.83E-2 4.15E-2 4.48E-2 8.15E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.50E-3 2.00E-3 2.85E-3 2.85E-3 2.85E-3 2.59E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.20E-5 4.33E-5 4.63E-5 9.25E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.59E-3 1.60E-3 1.60E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 5.11E-3 5.11E-3 5.11E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.75E-3 5.00E-3 4.76E-3 4.85E-3 4.88E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 8.75E-3 1.10E-2 1.20E-2 1.20E-2 1.20E-2 1.20E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.3 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.30D+02 + with a timing overhead of 1.65D-04s + + + Task times cpu: 1.3s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 T F T T T 1.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 0.810000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -22228,12 +34366,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local VWN V Correlation Functional 1.000 local - + Perdew 1991 Correlation Functional 0.810 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -22245,7 +34387,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -22260,7 +34402,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -22269,18 +34411,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 ACM (AD Becke, J.Chem.Phys. 98, 5648 (1993) doi:10.1063/1.464913) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -22289,226 +34425,556 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 76.0 + Time prior to 1st pass: 76.0 - Time after variat. SCF: 908.6 - Time prior to 1st pass: 908.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.1513376169 -7.23D+03 1.33D-02 2.75D+00 911.2 - d= 0,ls=0.0,diis 2 -7234.1559819623 -4.64D-03 3.85D-03 2.23D-03 913.9 - d= 0,ls=0.0,diis 3 -7234.1562162552 -2.34D-04 1.43D-03 8.09D-04 916.6 - d= 0,ls=0.0,diis 4 -7234.1563279675 -1.12D-04 3.26D-05 2.90D-07 919.1 - d= 0,ls=0.0,diis 5 -7234.1563280215 -5.40D-08 2.16D-06 9.17D-10 921.6 + d= 0,ls=0.0,diis 1 -7234.1513324682 -7.23D+03 6.65D-03 6.89D-01 76.2 + 6.65D-03 6.89D-01 + d= 0,ls=0.0,diis 2 -7234.1559771933 -4.64D-03 1.93D-03 5.57D-04 76.4 + 1.93D-03 5.57D-04 + d= 0,ls=0.0,diis 3 -7234.1562163802 -2.39D-04 7.17D-04 2.02D-04 76.6 + 7.17D-04 2.02D-04 + d= 0,ls=0.0,diis 4 -7234.1563279379 -1.12D-04 1.61D-05 7.20D-08 76.8 + 1.61D-05 7.20D-08 + d= 0,ls=0.0,diis 5 -7234.1563279909 -5.31D-08 1.05D-06 2.08D-10 77.0 + 1.05D-06 2.08D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.156328021472 - One electron energy = -9931.915894570007 - Coulomb energy = 2879.524920775934 - Exchange-Corr. energy = -181.765354227398 + Total DFT energy = -7234.156327990916 + One electron energy = -9931.915865074947 + Coulomb energy = 2879.524890415189 + Exchange-Corr. energy = -181.765353331158 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000033470 - Total iterative time = 13.0s + Total iterative time = 1.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.284810D+00 - MO Center= 6.2D-16, 4.7D-17, -7.3D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.284810D+00 + MO Center= 3.8D-16, 3.8D-16, 4.4D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.185018 1 Xe px 10 0.729062 1 Xe px - 7 -0.213837 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-5.284810D+00 - MO Center= -1.1D-18, 3.5D-16, -9.1D-16, r^2= 1.9D-01 + 14 1.138616 1 Xe py 11 0.700514 1 Xe py + 13 0.317238 1 Xe px 8 -0.205464 1 Xe py + 10 0.195175 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.284810D+00 + MO Center= -4.9D-16, -4.1D-16, 5.8D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.185838 1 Xe py 11 0.729567 1 Xe py - 8 -0.213985 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.403932D+00 - MO Center= -1.0D-16, -1.2D-16, 4.3D-16, r^2= 2.5D-01 + 13 1.017778 1 Xe px 10 0.626171 1 Xe px + 15 0.575067 1 Xe pz 12 0.353800 1 Xe pz + 14 -0.217835 1 Xe py 7 -0.183659 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.403932D+00 + MO Center= -2.0D-16, -3.3D-16, -9.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.595684 1 Xe dyz 30 0.925770 1 Xe dxz - 26 -0.638881 1 Xe dyz 24 -0.370661 1 Xe dxz - 31 0.152948 1 Xe dyy - - Vector 20 Occ=2.000000D+00 E=-2.403932D+00 - MO Center= -2.6D-16, -6.8D-17, 1.1D-15, r^2= 2.5D-01 + 33 1.014278 1 Xe dzz 31 -0.821890 1 Xe dyy + 27 -0.406098 1 Xe dzz 25 0.329069 1 Xe dyy + 28 -0.192388 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.403932D+00 + MO Center= -8.1D-17, -3.0D-16, 1.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.497105 1 Xe dxz 32 -0.966406 1 Xe dyz - 24 -0.599412 1 Xe dxz 26 0.386930 1 Xe dyz - 31 0.286424 1 Xe dyy 33 -0.258748 1 Xe dzz - - Vector 21 Occ=2.000000D+00 E=-2.403932D+00 - MO Center= -8.8D-17, 1.4D-17, 1.6D-17, r^2= 2.5D-01 + 28 1.028822 1 Xe dxx 31 -0.680766 1 Xe dyy + 29 0.416927 1 Xe dxy 22 -0.411921 1 Xe dxx + 33 -0.348056 1 Xe dzz 25 0.272566 1 Xe dyy + 23 -0.166930 1 Xe dxy + + Vector 21 Occ=1.000000D+00 E=-2.403932D+00 + MO Center= -2.5D-16, 3.5D-16, -3.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.859877 1 Xe dxy 23 -0.744659 1 Xe dxy - - Vector 22 Occ=2.000000D+00 E=-2.403932D+00 - MO Center= 7.8D-17, -4.7D-16, 1.0D-16, r^2= 2.5D-01 + 29 1.781310 1 Xe dxy 23 -0.713202 1 Xe dxy + 32 0.344829 1 Xe dyz 28 -0.251004 1 Xe dxx + + Vector 22 Occ=1.000000D+00 E=-2.403932D+00 + MO Center= -7.0D-17, -1.3D-17, -1.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.014487 1 Xe dyy 30 -0.591444 1 Xe dxz - 33 -0.593526 1 Xe dzz 28 -0.420961 1 Xe dxx - 25 -0.406181 1 Xe dyy 24 0.236803 1 Xe dxz - 27 0.237636 1 Xe dzz 22 0.168545 1 Xe dxx - - Vector 23 Occ=2.000000D+00 E=-2.403932D+00 - MO Center= -5.3D-16, 3.8D-17, 4.1D-16, r^2= 2.5D-01 + 30 1.811042 1 Xe dxz 24 -0.725107 1 Xe dxz + 32 0.445571 1 Xe dyz 26 -0.178398 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.403932D+00 + MO Center= -4.3D-17, 2.0D-16, -8.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.990962 1 Xe dxx 33 -0.850145 1 Xe dzz - 22 -0.396762 1 Xe dxx 27 0.340382 1 Xe dzz - 30 -0.185317 1 Xe dxz - - Vector 24 Occ=2.000000D+00 E=-7.315773D-01 - MO Center= 9.4D-16, 4.9D-16, -3.3D-14, r^2= 1.2D+00 + 32 1.774933 1 Xe dyz 26 -0.710649 1 Xe dyz + 30 -0.440999 1 Xe dxz 29 -0.367883 1 Xe dxy + 24 0.176568 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-7.315773D-01 + MO Center= 4.8D-15, -3.3D-15, 5.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.696415 1 Xe s 4 0.610899 1 Xe s 6 -0.438433 1 Xe s 3 -0.285648 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.442007D-01 - MO Center= -5.1D-15, 5.6D-15, 1.6D-14, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.442006D-01 + MO Center= -2.7D-15, 4.3D-15, -6.5D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.939902 1 Xe pz 15 0.558439 1 Xe pz - 12 0.252145 1 Xe pz 21 0.231565 1 Xe pz - - Vector 26 Occ=2.000000D+00 E=-3.442007D-01 - MO Center= 4.7D-15, -3.7D-15, -1.8D-14, r^2= 1.7D+00 + 17 0.886656 1 Xe py 14 0.526804 1 Xe py + 16 -0.296680 1 Xe px 11 0.237861 1 Xe py + 20 0.218447 1 Xe py 13 -0.176272 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.442006D-01 + MO Center= 4.5D-15, -1.2D-15, -1.8D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.907384 1 Xe px 13 0.539119 1 Xe px - 17 -0.245341 1 Xe py 10 0.243422 1 Xe px - 19 0.223553 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-3.442007D-01 - MO Center= -7.6D-16, 3.6D-16, -1.7D-14, r^2= 1.7D+00 + 16 0.715440 1 Xe px 18 -0.601994 1 Xe pz + 13 0.425076 1 Xe px 15 -0.357673 1 Xe pz + 10 0.191929 1 Xe px 19 0.176264 1 Xe px + 12 -0.161495 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.442006D-01 + MO Center= 2.6D-15, -2.8D-15, -3.3D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.913281 1 Xe py 14 0.542623 1 Xe py - 11 0.245004 1 Xe py 16 0.245658 1 Xe px - 20 0.225006 1 Xe py - - Vector 28 Occ=0.000000D+00 E= 1.752241D-01 - MO Center= 6.7D-14, -2.9D-13, -5.2D-13, r^2= 4.2D+00 + 18 0.715389 1 Xe pz 16 0.542842 1 Xe px + 15 0.425046 1 Xe pz 13 0.322528 1 Xe px + 17 0.296804 1 Xe py 12 0.191916 1 Xe pz + 14 0.176345 1 Xe py 21 0.176251 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 1.752242D-01 + MO Center= 2.1D-13, -1.5D-13, 5.1D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.923079 1 Xe s 5 1.753983 1 Xe s - 34 -1.216845 1 Xe dxx 37 -1.216845 1 Xe dyy - 39 -1.216845 1 Xe dzz 4 0.717090 1 Xe s + 34 -1.216844 1 Xe dxx 37 -1.216844 1 Xe dyy + 39 -1.216844 1 Xe dzz 4 0.717089 1 Xe s 28 0.648368 1 Xe dxx 31 0.648368 1 Xe dyy 33 0.648368 1 Xe dzz 3 -0.388627 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 2.165390D-01 - MO Center= -3.2D-14, -4.8D-15, -7.6D-15, r^2= 5.0D+00 + + Vector 29 Occ=0.000000D+00 E= 2.165392D-01 + MO Center= 1.3D-15, 5.6D-15, -1.7D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.338133 1 Xe px 16 -1.212161 1 Xe px - 13 -0.488280 1 Xe px 10 -0.208977 1 Xe px - - Vector 30 Occ=0.000000D+00 E= 2.165390D-01 - MO Center= -2.9D-14, 2.6D-14, 5.3D-13, r^2= 5.0D+00 + 20 1.081183 1 Xe py 17 -0.979400 1 Xe py + 19 0.713190 1 Xe px 16 -0.646050 1 Xe px + 14 -0.394520 1 Xe py 21 -0.343169 1 Xe pz + 18 0.310863 1 Xe pz 13 -0.260240 1 Xe px + 11 -0.168849 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 2.165392D-01 + MO Center= -4.2D-15, 4.3D-15, 8.7D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.337452 1 Xe pz 18 -1.211544 1 Xe pz - 15 -0.488031 1 Xe pz 12 -0.208871 1 Xe pz - - Vector 31 Occ=0.000000D+00 E= 2.165390D-01 - MO Center= 5.6D-15, 2.7D-13, 5.7D-15, r^2= 5.0D+00 + 21 1.264021 1 Xe pz 18 -1.145026 1 Xe pz + 15 -0.461237 1 Xe pz 20 0.440520 1 Xe py + 17 -0.399050 1 Xe py 12 -0.197403 1 Xe pz + 14 -0.160744 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 2.165392D-01 + MO Center= -2.2D-13, 1.2D-13, -6.4D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.338191 1 Xe py 17 -1.212214 1 Xe py - 14 -0.488301 1 Xe py 11 -0.208986 1 Xe py - - Vector 32 Occ=0.000000D+00 E= 3.005215D-01 - MO Center= -3.5D-15, -1.5D-16, 5.1D-15, r^2= 1.9D+00 + 19 1.132770 1 Xe px 16 -1.026131 1 Xe px + 20 -0.657531 1 Xe py 17 0.595631 1 Xe py + 13 -0.413344 1 Xe px 21 0.282569 1 Xe pz + 18 -0.255968 1 Xe pz 14 0.239931 1 Xe py + 10 -0.176905 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 3.005216D-01 + MO Center= 3.5D-15, 2.1D-14, 4.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.501986 1 Xe dxy 39 -0.559372 1 Xe dzz - 29 0.512451 1 Xe dxy 34 0.410044 1 Xe dxx - 33 -0.190848 1 Xe dzz 23 -0.182511 1 Xe dxy - 38 0.175978 1 Xe dyz - - Vector 33 Occ=0.000000D+00 E= 3.005215D-01 - MO Center= -2.0D-15, 1.3D-15, 5.3D-15, r^2= 1.9D+00 + 35 1.769091 1 Xe dxy 29 0.603582 1 Xe dxy + 36 0.376445 1 Xe dxz 23 -0.214968 1 Xe dxy + 38 0.180299 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 3.005216D-01 + MO Center= -5.6D-16, 3.7D-16, 5.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.839159 1 Xe dzz 35 0.790101 1 Xe dxy - 37 -0.717530 1 Xe dyy 36 -0.446630 1 Xe dxz - 33 0.286306 1 Xe dzz 29 0.269569 1 Xe dxy - 31 -0.244808 1 Xe dyy 30 -0.152382 1 Xe dxz - - Vector 34 Occ=0.000000D+00 E= 3.005215D-01 - MO Center= -7.3D-15, -2.5D-15, 4.0D-15, r^2= 1.9D+00 + 38 1.808349 1 Xe dyz 32 0.616976 1 Xe dyz + 26 -0.219738 1 Xe dyz 35 -0.184360 1 Xe dxy + + Vector 34 Occ=0.000000D+00 E= 3.005216D-01 + MO Center= -5.4D-15, -1.6D-15, 8.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.943762 1 Xe dxx 37 -0.749225 1 Xe dyy - 35 -0.488346 1 Xe dxy 28 0.321995 1 Xe dxx - 36 0.292406 1 Xe dxz 31 -0.255622 1 Xe dyy - 39 -0.194537 1 Xe dzz 29 -0.166615 1 Xe dxy - - Vector 35 Occ=0.000000D+00 E= 3.005215D-01 - MO Center= 4.4D-15, -9.2D-15, 2.0D-14, r^2= 1.9D+00 + 36 1.778301 1 Xe dxz 30 0.606725 1 Xe dxz + 35 -0.374542 1 Xe dxy 24 -0.216087 1 Xe dxz + + Vector 35 Occ=0.000000D+00 E= 3.005216D-01 + MO Center= 3.1D-15, -8.8D-16, -1.7D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.444320 1 Xe dyz 36 -1.006977 1 Xe dxz - 32 0.492776 1 Xe dyz 35 -0.390101 1 Xe dxy - 30 -0.343563 1 Xe dxz 26 -0.175504 1 Xe dyz - - Vector 36 Occ=0.000000D+00 E= 3.005215D-01 - MO Center= -9.4D-16, 8.0D-15, 6.9D-15, r^2= 1.9D+00 + 39 0.997290 1 Xe dzz 34 -0.781431 1 Xe dxx + 33 0.340258 1 Xe dzz 28 -0.266610 1 Xe dxx + 37 -0.215860 1 Xe dyy + + Vector 36 Occ=0.000000D+00 E= 3.005216D-01 + MO Center= -8.4D-16, 3.2D-15, -4.6D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.412308 1 Xe dxz 38 1.083429 1 Xe dyz - 30 0.481854 1 Xe dxz 32 0.369647 1 Xe dyz - 35 0.182736 1 Xe dxy 24 -0.171614 1 Xe dxz - 39 0.172040 1 Xe dzz - + 37 1.027045 1 Xe dyy 34 -0.700471 1 Xe dxx + 31 0.350409 1 Xe dyy 39 -0.326574 1 Xe dzz + 28 -0.238988 1 Xe dxx + Vector 37 Occ=0.000000D+00 E= 1.168420D+00 - MO Center= -2.8D-16, 2.0D-15, 8.4D-16, r^2= 2.8D+00 + MO Center= -6.4D-16, 8.5D-16, 7.4D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.852979 1 Xe s 34 -2.758267 1 Xe dxx + 6 5.852980 1 Xe s 34 -2.758267 1 Xe dxx 37 -2.758267 1 Xe dyy 39 -2.758267 1 Xe dzz 28 1.534478 1 Xe dxx 31 1.534478 1 Xe dyy - 33 1.534478 1 Xe dzz 5 -1.365670 1 Xe s - 4 1.304738 1 Xe s 2 -0.152919 1 Xe s + 33 1.534478 1 Xe dzz 5 -1.365669 1 Xe s + 4 1.304737 1 Xe s 2 -0.152919 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.284810D+00 + MO Center= -5.8D-16, -3.3D-17, 4.4D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.064510 1 Xe px 10 0.654921 1 Xe px + 14 0.486266 1 Xe py 11 0.299167 1 Xe py + 15 -0.210693 1 Xe pz 7 -0.192091 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.284810D+00 + MO Center= -2.3D-17, 1.0D-16, -7.2D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.910161 1 Xe pz 14 -0.611855 1 Xe py + 12 0.559961 1 Xe pz 13 0.459638 1 Xe px + 11 -0.376433 1 Xe py 10 0.282784 1 Xe px + 9 -0.164239 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.403932D+00 + MO Center= -2.4D-16, 2.6D-16, -9.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.043882 1 Xe dzz 31 -0.564485 1 Xe dyy + 28 -0.479398 1 Xe dxx 29 0.450438 1 Xe dxy + 27 -0.417950 1 Xe dzz 25 0.226009 1 Xe dyy + 22 0.191942 1 Xe dxx 23 -0.180347 1 Xe dxy + + Vector 20 Occ=1.000000D+00 E=-2.403932D+00 + MO Center= -8.2D-17, -6.1D-17, 1.9D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.956155 1 Xe dxx 31 -0.846962 1 Xe dyy + 29 0.395209 1 Xe dxy 22 -0.382826 1 Xe dxx + 25 0.339107 1 Xe dyy 30 0.177268 1 Xe dxz + 23 -0.158234 1 Xe dxy + + Vector 21 Occ=1.000000D+00 E=-2.403932D+00 + MO Center= -1.1D-15, 3.0D-16, -4.7D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -1.325385 1 Xe dxz 29 1.269576 1 Xe dxy + 24 0.530659 1 Xe dxz 23 -0.508314 1 Xe dxy + 31 0.164822 1 Xe dyy + + Vector 22 Occ=1.000000D+00 E=-2.403932D+00 + MO Center= 1.5D-17, -1.5D-17, -3.0D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.856889 1 Xe dyz 26 -0.743463 1 Xe dyz + 30 0.151037 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.403932D+00 + MO Center= 2.7D-15, 3.2D-16, -2.3D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.291757 1 Xe dxz 29 1.229416 1 Xe dxy + 24 -0.517195 1 Xe dxz 23 -0.492235 1 Xe dxy + 31 0.310433 1 Xe dyy 33 -0.194281 1 Xe dzz + + Vector 24 Occ=1.000000D+00 E=-7.315773D-01 + MO Center= 7.4D-15, -6.8D-16, 8.3D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.696415 1 Xe s 4 0.610899 1 Xe s + 6 -0.438433 1 Xe s 3 -0.285648 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.442006D-01 + MO Center= -1.8D-15, 6.2D-15, -4.0D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.873394 1 Xe py 14 0.518924 1 Xe py + 16 -0.315623 1 Xe px 11 0.234303 1 Xe py + 20 0.215179 1 Xe py 13 -0.187527 1 Xe px + 18 0.179210 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.442006D-01 + MO Center= 6.5D-15, 2.3D-16, -1.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.856701 1 Xe px 13 0.509006 1 Xe px + 17 0.349744 1 Xe py 10 0.229825 1 Xe px + 19 0.211067 1 Xe px 14 0.207799 1 Xe py + 18 -0.195690 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.442006D-01 + MO Center= -1.6D-15, 3.8D-15, -3.0D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.907822 1 Xe pz 15 0.539379 1 Xe pz + 16 0.246976 1 Xe px 12 0.243539 1 Xe pz + 21 0.223661 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 1.752242D-01 + MO Center= 9.3D-14, -1.6D-14, 1.3D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.923079 1 Xe s 5 1.753983 1 Xe s + 34 -1.216844 1 Xe dxx 37 -1.216844 1 Xe dyy + 39 -1.216844 1 Xe dzz 4 0.717089 1 Xe s + 28 0.648368 1 Xe dxx 31 0.648368 1 Xe dyy + 33 0.648368 1 Xe dzz 3 -0.388627 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.165392D-01 + MO Center= 6.6D-15, -3.2D-14, -3.3D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.080264 1 Xe py 17 -0.978568 1 Xe py + 21 0.768787 1 Xe pz 18 -0.696413 1 Xe pz + 14 -0.394185 1 Xe py 15 -0.280528 1 Xe pz + 19 -0.193280 1 Xe px 16 0.175084 1 Xe px + 11 -0.168705 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 2.165392D-01 + MO Center= 2.9D-14, 4.4D-14, -5.9D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.986761 1 Xe pz 18 -0.893868 1 Xe pz + 20 -0.783731 1 Xe py 17 0.709951 1 Xe py + 19 -0.455443 1 Xe px 16 0.412567 1 Xe px + 15 -0.360066 1 Xe pz 14 0.285981 1 Xe py + 13 0.166189 1 Xe px 12 -0.154103 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 2.165392D-01 + MO Center= -1.3D-13, 4.7D-15, -4.9D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.245221 1 Xe px 16 -1.127996 1 Xe px + 21 0.480239 1 Xe pz 13 -0.454377 1 Xe px + 18 -0.435029 1 Xe pz 10 -0.194467 1 Xe px + 15 -0.175238 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 3.005216D-01 + MO Center= -2.8D-15, -4.2D-15, 5.3D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.793316 1 Xe dxy 29 0.611847 1 Xe dxy + 38 -0.295801 1 Xe dyz 23 -0.217912 1 Xe dxy + + Vector 33 Occ=0.000000D+00 E= 3.005216D-01 + MO Center= -1.9D-15, 2.3D-15, -1.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.682762 1 Xe dyz 36 -0.631927 1 Xe dxz + 32 0.574129 1 Xe dyz 35 0.268830 1 Xe dxy + 30 -0.215602 1 Xe dxz 26 -0.204478 1 Xe dyz + + Vector 34 Occ=0.000000D+00 E= 3.005216D-01 + MO Center= -4.1D-15, -1.7D-15, -2.1D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.704025 1 Xe dxz 38 0.620188 1 Xe dyz + 30 0.581383 1 Xe dxz 32 0.211597 1 Xe dyz + 24 -0.207062 1 Xe dxz + + Vector 35 Occ=0.000000D+00 E= 3.005216D-01 + MO Center= -2.0D-15, -1.8D-15, -3.4D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.049018 1 Xe dxx 37 -0.551200 1 Xe dyy + 39 -0.497817 1 Xe dzz 28 0.357906 1 Xe dxx + 31 -0.188060 1 Xe dyy 33 -0.169846 1 Xe dzz + + Vector 36 Occ=0.000000D+00 E= 3.005216D-01 + MO Center= -3.1D-16, -4.9D-15, 1.2D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.923772 1 Xe dzz 37 0.892836 1 Xe dyy + 33 -0.315175 1 Xe dzz 31 0.304620 1 Xe dyy + + Vector 37 Occ=0.000000D+00 E= 1.168420D+00 + MO Center= 4.9D-16, 7.8D-16, -1.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.852980 1 Xe s 34 -2.758267 1 Xe dxx + 37 -2.758267 1 Xe dyy 39 -2.758267 1 Xe dzz + 28 1.534478 1 Xe dxx 31 1.534478 1 Xe dyy + 33 1.534478 1 Xe dzz 5 -1.365669 1 Xe s + 4 1.304737 1 Xe s 2 -0.152919 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.9s wall: 14.9s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 12 + overlap 1.000 1.000 0.739 0.915 0.771 1.000 0.804 0.857 0.934 0.951 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 10 13 15 16 17 18 19 20 + overlap 0.925 0.753 0.730 0.592 1.000 0.803 0.650 0.795 0.924 0.964 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 21 22 24 25 26 27 28 30 29 + overlap 0.683 0.684 0.933 1.000 0.942 0.873 0.844 1.000 0.842 0.813 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.905 0.941 0.906 0.896 0.725 0.725 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.55E-4 2.57E-4 2.60E-4 5.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.94 0.94 0.94 0.95 0.95 0.95 0.19 0.0 0.0 0.0 +dft:xcrho 45 51 60 0.13 0.14 0.14 0.13 0.14 0.14 2.35E-3 0.0 0.0 0.0 +dft:tabcd 45 51 60 0.19 0.19 0.20 0.19 0.20 0.20 3.40E-3 0.0 0.0 0.0 +dft:ebf 45 51 60 4.70E-2 4.85E-2 5.20E-2 4.88E-2 4.96E-2 5.16E-2 8.60E-4 0.0 0.0 0.0 +dft:excf 45 51 60 4.60E-2 5.00E-2 5.40E-2 4.64E-2 4.90E-2 5.15E-2 8.58E-4 0.0 0.0 0.0 +dft:diag 11 11 11 3.00E-3 3.75E-3 4.00E-3 2.81E-3 2.81E-3 2.81E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.01E-5 4.27E-5 4.60E-5 9.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.60E-3 1.60E-3 1.60E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 5.25E-3 6.00E-3 5.12E-3 5.12E-3 5.12E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.94 0.94 0.94 0.95 0.95 0.95 0.19 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 4.25E-3 5.00E-3 4.77E-3 4.86E-3 4.89E-3 6.43E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 9.00E-3 1.20E-2 1.22E-2 1.22E-2 1.23E-2 1.23E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.30D+02 + with a timing overhead of 1.65D-04s + + + Task times cpu: 1.2s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F T 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -22526,12 +34992,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B1B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + Becke 1988 Exchange Functional 0.720 + B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -22543,7 +35011,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -22558,7 +35026,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -22567,18 +35035,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 B1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -22587,227 +35049,549 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 77.2 + Time prior to 1st pass: 77.2 - Time after variat. SCF: 923.5 - Time prior to 1st pass: 923.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.8266500096 -7.23D+03 1.20D-02 1.87D+00 926.0 - d= 0,ls=0.0,diis 2 -7234.8304388742 -3.79D-03 3.94D-03 2.39D-03 928.6 - d= 0,ls=0.0,diis 3 -7234.8307077240 -2.69D-04 1.40D-03 7.84D-04 931.1 - d= 0,ls=0.0,diis 4 -7234.8308125543 -1.05D-04 3.08D-05 2.97D-07 933.6 - d= 0,ls=0.0,diis 5 -7234.8308126025 -4.82D-08 1.71D-06 3.85D-10 936.1 + d= 0,ls=0.0,diis 1 -7234.8266449279 -7.23D+03 6.02D-03 4.67D-01 77.4 + 6.02D-03 4.67D-01 + d= 0,ls=0.0,diis 2 -7234.8304342197 -3.79D-03 1.97D-03 5.97D-04 77.6 + 1.97D-03 5.97D-04 + d= 0,ls=0.0,diis 3 -7234.8307078413 -2.74D-04 6.99D-04 1.96D-04 77.9 + 6.99D-04 1.96D-04 + d= 0,ls=0.0,diis 4 -7234.8308125188 -1.05D-04 1.53D-05 7.41D-08 78.1 + 1.53D-05 7.41D-08 + d= 0,ls=0.0,diis 5 -7234.8308125665 -4.77D-08 8.40D-07 8.86D-11 78.3 + 8.40D-07 8.86D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.830812602543 - One electron energy = -9932.219331365673 - Coulomb energy = 2879.843344025618 - Exchange-Corr. energy = -182.454825262487 + Total DFT energy = -7234.830812566475 + One electron energy = -9932.219304426466 + Coulomb energy = 2879.843316289466 + Exchange-Corr. energy = -182.454824429475 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000033179 - Total iterative time = 12.6s + Total iterative time = 1.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.345658D+00 - MO Center= 3.5D-16, -3.7D-17, -2.0D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.345658D+00 + MO Center= 1.5D-17, -7.4D-16, 4.1D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.082562 1 Xe pz 12 0.665343 1 Xe pz - 13 0.415030 1 Xe px 14 0.267053 1 Xe py - 10 0.255078 1 Xe px 9 -0.195038 1 Xe pz - 11 0.164131 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-5.345658D+00 - MO Center= -1.6D-16, 1.5D-16, -4.8D-17, r^2= 1.9D-01 + 15 1.166329 1 Xe pz 12 0.716826 1 Xe pz + 14 0.228237 1 Xe py 9 -0.210130 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.345658D+00 + MO Center= -5.3D-16, -2.2D-16, -1.5D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.952835 1 Xe px 14 -0.684881 1 Xe py - 10 0.585613 1 Xe px 11 -0.420928 1 Xe py - 15 -0.196345 1 Xe pz 7 -0.171666 1 Xe px - - Vector 19 Occ=2.000000D+00 E=-2.437227D+00 - MO Center= -3.9D-16, -1.3D-16, -3.9D-18, r^2= 2.5D-01 + 13 1.170729 1 Xe px 10 0.719530 1 Xe px + 7 -0.210922 1 Xe px 14 0.211408 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.437227D+00 + MO Center= 4.4D-16, 5.2D-16, 3.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.863757 1 Xe dxy 23 -0.745236 1 Xe dxy - - Vector 20 Occ=2.000000D+00 E=-2.437227D+00 - MO Center= 3.6D-17, -2.5D-17, 4.5D-17, r^2= 2.5D-01 + 28 1.039750 1 Xe dxx 33 -0.759133 1 Xe dzz + 22 -0.415751 1 Xe dxx 27 0.303545 1 Xe dzz + 31 -0.280617 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.437227D+00 + MO Center= -1.2D-16, 1.5D-15, -5.9D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.055838 1 Xe dyy 33 -0.689242 1 Xe dzz - 25 -0.422184 1 Xe dyy 28 -0.366596 1 Xe dxx - 27 0.275598 1 Xe dzz 30 -0.195310 1 Xe dxz - - Vector 21 Occ=2.000000D+00 E=-2.437227D+00 - MO Center= -6.0D-16, -4.7D-18, -6.6D-17, r^2= 2.5D-01 + 31 1.019817 1 Xe dyy 33 -0.736300 1 Xe dzz + 25 -0.407781 1 Xe dyy 29 -0.384761 1 Xe dxy + 27 0.294415 1 Xe dzz 28 -0.283517 1 Xe dxx + 23 0.153849 1 Xe dxy + + Vector 21 Occ=1.000000D+00 E=-2.437227D+00 + MO Center= 4.1D-16, 2.1D-16, -3.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.853587 1 Xe dxz 24 -0.741170 1 Xe dxz - - Vector 22 Occ=2.000000D+00 E=-2.437227D+00 - MO Center= -2.5D-16, 5.4D-17, -1.5D-16, r^2= 2.5D-01 + 29 1.507675 1 Xe dxy 32 -1.027389 1 Xe dyz + 23 -0.602854 1 Xe dxy 26 0.410809 1 Xe dyz + 31 0.189735 1 Xe dyy 33 -0.184258 1 Xe dzz + + Vector 22 Occ=1.000000D+00 E=-2.437227D+00 + MO Center= 2.0D-17, 7.7D-17, -1.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.011703 1 Xe dxx 33 -0.823592 1 Xe dzz - 22 -0.404536 1 Xe dxx 27 0.329319 1 Xe dzz - 31 -0.188110 1 Xe dyy - - Vector 23 Occ=2.000000D+00 E=-2.437227D+00 - MO Center= -5.0D-18, 2.7D-17, 2.0D-16, r^2= 2.5D-01 + 32 1.557394 1 Xe dyz 29 1.015055 1 Xe dxy + 26 -0.622735 1 Xe dyz 23 -0.405877 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.437227D+00 + MO Center= -7.7D-17, -3.3D-17, 2.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.864048 1 Xe dyz 26 -0.745353 1 Xe dyz - - Vector 24 Occ=2.000000D+00 E=-7.459871D-01 - MO Center= 8.6D-15, -4.7D-15, -3.1D-15, r^2= 1.2D+00 + 30 1.857770 1 Xe dxz 24 -0.742842 1 Xe dxz + 29 -0.161796 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-7.459871D-01 + MO Center= 2.6D-15, 9.6D-16, -2.5D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.702141 1 Xe s 4 0.594025 1 Xe s 6 -0.446180 1 Xe s 3 -0.284523 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.506641D-01 - MO Center= -2.5D-15, -3.3D-15, -2.3D-15, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.506641D-01 + MO Center= -3.0D-15, -3.0D-16, 5.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.938467 1 Xe px 13 0.556602 1 Xe px - 10 0.250990 1 Xe px 19 0.229977 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-3.506641D-01 - MO Center= 2.6D-15, 3.7D-15, -1.1D-15, r^2= 1.7D+00 + 18 0.921614 1 Xe pz 15 0.546607 1 Xe pz + 12 0.246483 1 Xe pz 21 0.225847 1 Xe pz + 16 -0.159112 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.506641D-01 + MO Center= -1.6D-15, 2.5D-17, -1.6D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.938399 1 Xe py 14 0.556562 1 Xe py - 11 0.250972 1 Xe py 20 0.229960 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-3.506641D-01 - MO Center= 1.0D-15, 8.9D-16, 1.7D-15, r^2= 1.7D+00 + 17 0.932330 1 Xe py 14 0.552962 1 Xe py + 11 0.249349 1 Xe py 20 0.228473 1 Xe py + 18 0.157104 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.506641D-01 + MO Center= -4.5D-16, -1.3D-15, 6.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.946652 1 Xe pz 15 0.561456 1 Xe pz - 12 0.253179 1 Xe pz 21 0.231983 1 Xe pz - - Vector 28 Occ=0.000000D+00 E= 1.882446D-01 - MO Center= 4.9D-13, -1.7D-14, 4.6D-14, r^2= 4.2D+00 + 16 0.931989 1 Xe px 13 0.552760 1 Xe px + 10 0.249258 1 Xe px 19 0.228389 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.882447D-01 + MO Center= -1.7D-13, -2.7D-13, 6.6D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.955574 1 Xe s 5 1.747646 1 Xe s + 6 4.955573 1 Xe s 5 1.747646 1 Xe s 34 -1.232141 1 Xe dxx 37 -1.232141 1 Xe dyy 39 -1.232141 1 Xe dzz 4 0.721407 1 Xe s - 28 0.655501 1 Xe dxx 31 0.655501 1 Xe dyy - 33 0.655501 1 Xe dzz 3 -0.387970 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 2.278427D-01 - MO Center= -4.8D-13, -1.6D-14, 5.9D-14, r^2= 5.0D+00 + 28 0.655500 1 Xe dxx 31 0.655500 1 Xe dyy + 33 0.655500 1 Xe dzz 3 -0.387970 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.278429D-01 + MO Center= 1.0D-13, 1.8D-13, -1.7D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.335037 1 Xe px 16 -1.208479 1 Xe px - 13 -0.486159 1 Xe px 10 -0.207820 1 Xe px - - Vector 30 Occ=0.000000D+00 E= 2.278427D-01 - MO Center= -1.1D-15, 2.9D-14, -9.8D-16, r^2= 5.0D+00 + 20 0.950421 1 Xe py 21 -0.869200 1 Xe pz + 17 -0.860323 1 Xe py 18 0.786802 1 Xe pz + 19 0.370169 1 Xe px 14 -0.346099 1 Xe py + 16 -0.335078 1 Xe px 15 0.316523 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.278429D-01 + MO Center= 1.1D-14, 9.1D-14, 1.1D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.330392 1 Xe py 17 -1.204274 1 Xe py - 14 -0.484467 1 Xe py 11 -0.207097 1 Xe py - 21 -0.159674 1 Xe pz - - Vector 31 Occ=0.000000D+00 E= 2.278427D-01 - MO Center= -3.8D-15, -1.2D-14, -8.8D-14, r^2= 5.0D+00 + 21 1.013267 1 Xe pz 18 -0.917212 1 Xe pz + 20 0.860255 1 Xe py 17 -0.778705 1 Xe py + 15 -0.368985 1 Xe pz 14 -0.313265 1 Xe py + 19 0.170536 1 Xe px 12 -0.157731 1 Xe pz + 16 -0.154370 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.278429D-01 + MO Center= 8.0D-14, -4.1D-14, 4.1D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.325467 1 Xe pz 18 -1.199816 1 Xe pz - 15 -0.482674 1 Xe pz 12 -0.206330 1 Xe pz - 20 0.160793 1 Xe py - + 19 1.276607 1 Xe px 16 -1.155588 1 Xe px + 13 -0.464881 1 Xe px 20 -0.390505 1 Xe py + 17 0.353486 1 Xe py 10 -0.198725 1 Xe px + Vector 32 Occ=0.000000D+00 E= 3.192516D-01 - MO Center= 3.8D-16, -2.9D-15, 1.9D-15, r^2= 1.9D+00 + MO Center= 7.2D-15, 4.5D-15, -1.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.306879 1 Xe dxy 36 -1.019007 1 Xe dxz - 38 0.515993 1 Xe dyz 29 0.444568 1 Xe dxy - 30 -0.346641 1 Xe dxz 39 0.310090 1 Xe dzz - 37 -0.183914 1 Xe dyy 32 0.175528 1 Xe dyz - 23 -0.158114 1 Xe dxy - + 35 1.702103 1 Xe dxy 29 0.579013 1 Xe dxy + 38 -0.490121 1 Xe dyz 36 0.408620 1 Xe dxz + 23 -0.205930 1 Xe dxy 32 -0.166727 1 Xe dyz + Vector 33 Occ=0.000000D+00 E= 3.192516D-01 - MO Center= 2.1D-14, 3.7D-14, 1.9D-14, r^2= 1.9D+00 + MO Center= -1.9D-15, -1.3D-15, 1.5D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.195367 1 Xe dyz 35 -1.016702 1 Xe dxy - 36 -0.512399 1 Xe dxz 34 -0.438521 1 Xe dxx - 32 0.406634 1 Xe dyz 29 -0.345857 1 Xe dxy - 39 0.243324 1 Xe dzz 37 0.195197 1 Xe dyy - 30 -0.174305 1 Xe dxz - + 36 1.471651 1 Xe dxz 38 1.066042 1 Xe dyz + 30 0.500619 1 Xe dxz 32 0.362641 1 Xe dyz + 24 -0.178049 1 Xe dxz + Vector 34 Occ=0.000000D+00 E= 3.192516D-01 - MO Center= -2.3D-14, 6.1D-15, 8.6D-16, r^2= 1.9D+00 + MO Center= -2.7D-14, 3.3D-14, -5.3D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.892703 1 Xe dxx 37 -0.764145 1 Xe dyy - 38 0.618542 1 Xe dyz 35 -0.330309 1 Xe dxy - 28 0.303675 1 Xe dxx 31 -0.259943 1 Xe dyy - 32 0.210413 1 Xe dyz - + 38 1.388411 1 Xe dyz 36 -0.985708 1 Xe dxz + 35 0.636429 1 Xe dxy 32 0.472303 1 Xe dyz + 30 -0.335313 1 Xe dxz 29 0.216497 1 Xe dxy + 26 -0.167978 1 Xe dyz + Vector 35 Occ=0.000000D+00 E= 3.192516D-01 - MO Center= -3.4D-15, -2.3D-14, -3.7D-14, r^2= 1.9D+00 + MO Center= -1.7D-15, -6.0D-16, 1.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.107457 1 Xe dyz 36 1.092764 1 Xe dxz - 35 0.672591 1 Xe dxy 32 0.376729 1 Xe dyz - 30 0.371731 1 Xe dxz 39 -0.345309 1 Xe dzz - 37 0.308365 1 Xe dyy 29 0.228799 1 Xe dxy - + 39 0.990186 1 Xe dzz 34 -0.796316 1 Xe dxx + 33 0.336837 1 Xe dzz 28 -0.270887 1 Xe dxx + 37 -0.193870 1 Xe dyy + Vector 36 Occ=0.000000D+00 E= 3.192516D-01 - MO Center= -6.7D-16, 1.7D-15, 4.6D-15, r^2= 1.9D+00 + MO Center= -3.7D-15, 5.2D-15, 9.5D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.900180 1 Xe dzz 36 0.889589 1 Xe dxz - 37 -0.592046 1 Xe dyy 34 -0.308134 1 Xe dxx - 33 0.306219 1 Xe dzz 30 0.302616 1 Xe dxz - 31 -0.201399 1 Xe dyy - + 37 1.031436 1 Xe dyy 34 -0.683615 1 Xe dxx + 31 0.350869 1 Xe dyy 39 -0.347821 1 Xe dzz + 28 -0.232549 1 Xe dxx + Vector 37 Occ=0.000000D+00 E= 1.185032D+00 - MO Center= -1.7D-15, 8.1D-17, 4.8D-16, r^2= 2.8D+00 + MO Center= 7.5D-16, 1.5D-15, -7.7D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.831798 1 Xe s 34 -2.755990 1 Xe dxx + 6 5.831799 1 Xe s 34 -2.755990 1 Xe dxx 37 -2.755990 1 Xe dyy 39 -2.755990 1 Xe dzz - 28 1.547042 1 Xe dxx 31 1.547042 1 Xe dyy - 33 1.547042 1 Xe dzz 5 -1.387365 1 Xe s - 4 1.330971 1 Xe s 2 -0.152115 1 Xe s + 28 1.547041 1 Xe dxx 31 1.547041 1 Xe dyy + 33 1.547041 1 Xe dzz 5 -1.387364 1 Xe s + 4 1.330970 1 Xe s 2 -0.152115 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.345658D+00 + MO Center= -3.6D-17, 2.1D-16, 3.9D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.072094 1 Xe py 11 0.658909 1 Xe py + 15 0.499289 1 Xe pz 12 0.306863 1 Xe pz + 8 -0.193152 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.345658D+00 + MO Center= 1.1D-17, -4.7D-16, 2.2D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.152270 1 Xe px 10 0.708186 1 Xe px + 14 0.227718 1 Xe py 7 -0.207597 1 Xe px + 15 -0.189540 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.437227D+00 + MO Center= -9.5D-17, 5.2D-16, 4.2D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.922733 1 Xe dzz 31 0.914451 1 Xe dyy + 27 0.368961 1 Xe dzz 25 -0.365649 1 Xe dyy + 30 0.284800 1 Xe dxz + + Vector 20 Occ=1.000000D+00 E=-2.437227D+00 + MO Center= -8.2D-16, -8.8D-18, 2.2D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.063841 1 Xe dxx 31 -0.558248 1 Xe dyy + 33 -0.505593 1 Xe dzz 22 -0.425384 1 Xe dxx + 25 0.223219 1 Xe dyy 27 0.202165 1 Xe dzz + 29 -0.202516 1 Xe dxy 30 0.196892 1 Xe dxz + + Vector 21 Occ=1.000000D+00 E=-2.437227D+00 + MO Center= 8.5D-17, -4.1D-17, 4.9D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.831611 1 Xe dxy 23 -0.732382 1 Xe dxy + 32 0.250415 1 Xe dyz 30 0.158664 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.437227D+00 + MO Center= -5.2D-16, 2.8D-16, 2.0D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.581054 1 Xe dxz 32 -0.937038 1 Xe dyz + 24 -0.632195 1 Xe dxz 26 0.374681 1 Xe dyz + 33 0.188539 1 Xe dzz + + Vector 23 Occ=1.000000D+00 E=-2.437227D+00 + MO Center= 1.1D-16, 8.4D-17, -3.7D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.588330 1 Xe dyz 30 0.917523 1 Xe dxz + 26 -0.635105 1 Xe dyz 24 -0.366878 1 Xe dxz + 29 -0.272998 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-7.459871D-01 + MO Center= 4.1D-15, 1.0D-15, -3.3D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.702141 1 Xe s 4 0.594025 1 Xe s + 6 -0.446180 1 Xe s 3 -0.284523 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.506641D-01 + MO Center= 1.4D-15, -6.4D-16, 5.7D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.815964 1 Xe pz 15 0.483945 1 Xe pz + 17 -0.479854 1 Xe py 14 -0.284600 1 Xe py + 12 0.218227 1 Xe pz 21 0.199957 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.506641D-01 + MO Center= -7.4D-16, -4.6D-16, -1.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.811223 1 Xe py 14 0.481134 1 Xe py + 18 0.474940 1 Xe pz 15 0.281686 1 Xe pz + 11 0.216959 1 Xe py 20 0.198795 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.506641D-01 + MO Center= -2.7D-15, 1.8D-15, 2.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.939901 1 Xe px 13 0.557452 1 Xe px + 10 0.251374 1 Xe px 19 0.230328 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.882447D-01 + MO Center= 9.4D-14, 3.9D-14, -3.5D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.955573 1 Xe s 5 1.747646 1 Xe s + 34 -1.232141 1 Xe dxx 37 -1.232141 1 Xe dyy + 39 -1.232141 1 Xe dzz 4 0.721407 1 Xe s + 28 0.655500 1 Xe dxx 31 0.655500 1 Xe dyy + 33 0.655500 1 Xe dzz 3 -0.387970 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.278429D-01 + MO Center= -5.8D-14, -5.6D-14, 3.2D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.170691 1 Xe py 17 -1.059713 1 Xe py + 19 0.598826 1 Xe px 16 -0.542058 1 Xe px + 14 -0.426312 1 Xe py 21 0.258307 1 Xe pz + 18 -0.233820 1 Xe pz 13 -0.218065 1 Xe px + 11 -0.182237 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 2.278429D-01 + MO Center= 1.6D-15, -1.6D-14, 4.1D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.304448 1 Xe pz 18 -1.180790 1 Xe pz + 15 -0.475020 1 Xe pz 20 -0.305129 1 Xe py + 17 0.276203 1 Xe py 12 -0.203058 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 2.278429D-01 + MO Center= -6.4D-14, 2.9D-14, 7.7D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.198372 1 Xe px 16 -1.084770 1 Xe px + 20 -0.576378 1 Xe py 17 0.521739 1 Xe py + 13 -0.436392 1 Xe px 14 0.209890 1 Xe py + 10 -0.186546 1 Xe px 21 -0.165909 1 Xe pz + 18 0.150181 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 3.192516D-01 + MO Center= 2.5D-14, 5.7D-15, -4.7D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.624037 1 Xe dyz 35 -0.684972 1 Xe dxy + 32 0.552457 1 Xe dyz 36 -0.444577 1 Xe dxz + 29 -0.233010 1 Xe dxy 26 -0.196485 1 Xe dyz + 30 -0.151234 1 Xe dxz + + Vector 33 Occ=0.000000D+00 E= 3.192516D-01 + MO Center= -4.3D-15, -3.8D-15, -1.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.683697 1 Xe dxy 38 0.665801 1 Xe dyz + 29 0.572752 1 Xe dxy 32 0.226489 1 Xe dyz + 23 -0.203703 1 Xe dxy 36 -0.161951 1 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.192516D-01 + MO Center= 3.9D-15, 1.0D-15, 4.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.755126 1 Xe dxz 30 0.597050 1 Xe dxz + 38 0.472810 1 Xe dyz 24 -0.212345 1 Xe dxz + 32 0.160838 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.192516D-01 + MO Center= 6.0D-16, -4.8D-16, -3.3D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.032025 1 Xe dyy 39 -0.681175 1 Xe dzz + 31 0.351069 1 Xe dyy 34 -0.350851 1 Xe dxx + 33 -0.231719 1 Xe dzz + + Vector 36 Occ=0.000000D+00 E= 3.192516D-01 + MO Center= 4.8D-16, -4.3D-16, -7.6D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.989115 1 Xe dxx 39 -0.798402 1 Xe dzz + 28 0.336472 1 Xe dxx 33 -0.271597 1 Xe dzz + 37 -0.190712 1 Xe dyy + + Vector 37 Occ=0.000000D+00 E= 1.185032D+00 + MO Center= -1.6D-16, -3.2D-16, 1.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.831799 1 Xe s 34 -2.755990 1 Xe dxx + 37 -2.755990 1 Xe dyy 39 -2.755990 1 Xe dzz + 28 1.547041 1 Xe dxx 31 1.547041 1 Xe dyy + 33 1.547041 1 Xe dzz 5 -1.387364 1 Xe s + 4 1.330970 1 Xe s 2 -0.152115 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.5s wall: 14.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 8 9 7 14 + overlap 1.000 1.000 0.820 0.757 0.920 1.000 0.783 0.912 0.695 0.564 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 14 13 11 15 17 16 18 20 19 + overlap 0.830 0.644 0.966 0.787 1.000 0.806 0.791 0.985 0.946 0.927 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 21 22 24 25 26 27 28 30 29 + overlap 0.736 0.653 0.824 1.000 0.915 0.933 0.973 1.000 0.786 0.763 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 33 34 32 36 35 37 38 39 + overlap 0.966 0.749 0.934 0.683 0.933 0.933 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.54E-4 2.56E-4 2.59E-4 5.19E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:xcrho 45 51 60 0.30 0.31 0.32 0.30 0.31 0.33 5.46E-3 0.0 0.0 0.0 +dft:tabcd 45 50 58 0.19 0.20 0.21 0.20 0.20 0.21 3.69E-3 0.0 0.0 0.0 +dft:ebf 45 51 60 4.70E-2 4.97E-2 5.20E-2 4.77E-2 4.98E-2 5.25E-2 8.76E-4 0.0 0.0 0.0 +dft:excf 45 50 58 4.80E-2 4.87E-2 5.00E-2 4.39E-2 4.74E-2 4.97E-2 8.57E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 2.81E-3 2.81E-3 2.81E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.93E-5 4.23E-5 4.51E-5 9.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 9.99E-4 1.00E-3 1.60E-3 1.60E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.25E-3 5.00E-3 5.10E-3 5.10E-3 5.11E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:dgemm 76 76 76 6.00E-3 6.75E-3 7.00E-3 4.76E-3 4.84E-3 4.88E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.02E-2 1.20E-2 1.21E-2 1.21E-2 1.21E-2 1.21E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.28D+02 + with a timing overhead of 1.64D-04s + + + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.530000 + 2 T T F F T 0.730000 0.000000 + 3 F F T T F 0.000000 0.470000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -22825,12 +35609,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.530 + Becke 1988 Exchange Functional 0.470 + Lee-Yang-Parr Correlation Functional 0.730 + Grid Information ---------------- Grid used for XC integration: medium @@ -22842,7 +35628,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -22857,7 +35643,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -22866,19 +35652,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.53000000 Hartree-Fock Exchange - 0.27000000 Moller-Plesset 2nd Order Correlation - 1.00000000 B2PLYP (S Grimme, J.Chem.Phys. 124, 034108 (2006) doi:10.1063/1.2148954) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -22887,125 +35666,149 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 78.5 + Time prior to 1st pass: 78.5 - Time after variat. SCF: 938.0 - Time prior to 1st pass: 938.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.2744311491 -7.23D+03 6.40D-03 8.22D-01 940.4 - d= 0,ls=0.0,diis 2 -7233.2760310293 -1.60D-03 1.08D-03 2.58D-04 942.9 - d= 0,ls=0.0,diis 3 -7233.2760641246 -3.31D-05 3.41D-04 4.79D-05 945.4 - d= 0,ls=0.0,diis 4 -7233.2760696716 -5.55D-06 2.25D-05 1.07D-07 947.8 - d= 0,ls=0.0,diis 5 -7233.2760696926 -2.11D-08 2.45D-06 6.61D-10 950.3 + d= 0,ls=0.0,diis 1 -7233.2744277959 -7.23D+03 3.20D-03 2.05D-01 78.7 + 3.20D-03 2.05D-01 + d= 0,ls=0.0,diis 2 -7233.2760277748 -1.60D-03 5.42D-04 6.44D-05 78.9 + 5.42D-04 6.44D-05 + d= 0,ls=0.0,diis 3 -7233.2760641320 -3.64D-05 1.70D-04 1.20D-05 79.1 + 1.70D-04 1.20D-05 + d= 0,ls=0.0,diis 4 -7233.2760696558 -5.52D-06 1.14D-05 2.69D-08 79.3 + 1.14D-05 2.69D-08 + d= 0,ls=0.0,diis 5 -7233.2760696773 -2.15D-08 1.22D-06 1.66D-10 79.5 + 1.22D-06 1.66D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7233.276069692643 - One electron energy = -9931.263537301540 - Coulomb energy = 2878.868308657049 - Exchange-Corr. energy = -180.880841048153 + Total DFT energy = -7233.276069677329 + One electron energy = -9931.263518022020 + Coulomb energy = 2878.868288825107 + Exchange-Corr. energy = -180.880840480416 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000036116 - Total iterative time = 12.4s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.585271D+00 - MO Center= -5.7D-17, -4.0D-17, -5.4D-17, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.585271D+00 + MO Center= 5.7D-16, 2.2D-16, -4.2D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.932243 1 Xe py 15 -0.708788 1 Xe pz - 11 0.572536 1 Xe py 12 -0.435301 1 Xe pz - 13 -0.208926 1 Xe px 8 -0.167804 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-5.585271D+00 - MO Center= 2.7D-16, -3.5D-16, 2.3D-16, r^2= 1.9D-01 + 14 0.867885 1 Xe py 13 -0.786906 1 Xe px + 11 0.533011 1 Xe py 10 -0.483278 1 Xe px + 15 0.206545 1 Xe pz 8 -0.156219 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.585271D+00 + MO Center= 3.2D-16, -4.5D-16, 1.9D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.955191 1 Xe pz 14 0.686506 1 Xe py - 12 0.586630 1 Xe pz 11 0.421617 1 Xe py - 13 -0.177275 1 Xe px 9 -0.171934 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.559880D+00 - MO Center= -2.1D-16, -1.1D-16, 6.9D-17, r^2= 2.5D-01 + 14 0.723619 1 Xe py 15 -0.721851 1 Xe pz + 13 0.608617 1 Xe px 11 0.444410 1 Xe py + 12 -0.443324 1 Xe pz 10 0.373781 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.559880D+00 + MO Center= 3.9D-16, -1.8D-16, 2.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.608141 1 Xe dxz 32 0.946654 1 Xe dyz - 24 -0.642193 1 Xe dxz 26 -0.378036 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.559880D+00 - MO Center= -6.7D-16, 6.8D-16, -1.0D-16, r^2= 2.5D-01 + 29 1.118264 1 Xe dxy 33 0.734690 1 Xe dzz + 30 0.654957 1 Xe dxz 23 -0.446566 1 Xe dxy + 32 0.430929 1 Xe dyz 31 -0.384152 1 Xe dyy + 28 -0.350538 1 Xe dxx 27 -0.293390 1 Xe dzz + 24 -0.261550 1 Xe dxz 26 -0.172087 1 Xe dyz + + Vector 20 Occ=1.000000D+00 E=-2.559880D+00 + MO Center= 2.4D-16, -3.2D-16, -6.4D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.057983 1 Xe dyy 28 -0.705469 1 Xe dxx - 25 -0.422493 1 Xe dyy 33 -0.352514 1 Xe dzz - 22 0.281721 1 Xe dxx - - Vector 21 Occ=2.000000D+00 E=-2.559880D+00 - MO Center= -2.9D-17, 5.1D-17, 1.1D-17, r^2= 2.5D-01 + 32 -1.063019 1 Xe dyz 30 0.995260 1 Xe dxz + 28 0.602475 1 Xe dxx 31 -0.557175 1 Xe dyy + 26 0.424504 1 Xe dyz 24 -0.397446 1 Xe dxz + 22 -0.240591 1 Xe dxx 25 0.222501 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.559880D+00 + MO Center= -3.2D-17, 4.1D-17, -2.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.607277 1 Xe dyz 30 -0.945411 1 Xe dxz - 26 -0.641848 1 Xe dyz 24 0.377539 1 Xe dxz - - Vector 22 Occ=2.000000D+00 E=-2.559880D+00 - MO Center= -2.1D-16, -2.7D-17, -2.0D-18, r^2= 2.5D-01 + 29 1.074512 1 Xe dxy 33 -0.782570 1 Xe dzz + 32 0.530857 1 Xe dyz 28 0.453602 1 Xe dxx + 30 0.443232 1 Xe dxz 23 -0.429094 1 Xe dxy + 31 0.328967 1 Xe dyy 27 0.312510 1 Xe dzz + 26 -0.211992 1 Xe dyz 22 -0.181141 1 Xe dxx + + Vector 22 Occ=1.000000D+00 E=-2.559880D+00 + MO Center= -5.5D-16, 3.0D-16, 2.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.865431 1 Xe dxy 23 -0.744938 1 Xe dxy - - Vector 23 Occ=2.000000D+00 E=-2.559880D+00 - MO Center= -2.4D-16, -3.5D-17, -8.2D-17, r^2= 2.5D-01 + 30 0.863866 1 Xe dxz 31 0.771752 1 Xe dyy + 32 -0.770390 1 Xe dyz 28 -0.685471 1 Xe dxx + 24 -0.344975 1 Xe dxz 25 -0.308190 1 Xe dyy + 26 0.307647 1 Xe dyz 22 0.273735 1 Xe dxx + + Vector 23 Occ=1.000000D+00 E=-2.559880D+00 + MO Center= 3.0D-16, 9.3D-17, -1.3D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.018214 1 Xe dzz 28 -0.813883 1 Xe dxx - 27 -0.406612 1 Xe dzz 22 0.325015 1 Xe dxx - 31 -0.204330 1 Xe dyy - - Vector 24 Occ=2.000000D+00 E=-8.202338D-01 - MO Center= 5.2D-15, 6.4D-16, 3.6D-15, r^2= 1.2D+00 + 32 1.137805 1 Xe dyz 30 1.059901 1 Xe dxz + 29 -1.032657 1 Xe dxy 26 -0.454369 1 Xe dyz + 24 -0.423259 1 Xe dxz 23 0.412380 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-8.202338D-01 + MO Center= 1.2D-15, 6.9D-16, 2.5D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.695235 1 Xe s 4 0.568419 1 Xe s 6 -0.475758 1 Xe s 3 -0.280513 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.899690D-01 - MO Center= -7.0D-15, -4.8D-15, 6.0D-15, r^2= 1.8D+00 + + Vector 25 Occ=1.000000D+00 E=-3.899691D-01 + MO Center= 5.5D-16, -2.0D-15, -3.7D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.935284 1 Xe px 13 0.556828 1 Xe px - 10 0.250929 1 Xe px 19 0.241448 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-3.899690D-01 - MO Center= 3.4D-15, 1.2D-14, 6.6D-15, r^2= 1.8D+00 + 18 0.767610 1 Xe pz 17 0.477606 1 Xe py + 15 0.457002 1 Xe pz 14 0.284346 1 Xe py + 16 0.248536 1 Xe px 12 0.205944 1 Xe pz + 21 0.198162 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.899691D-01 + MO Center= -5.6D-16, 8.8D-16, 2.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.936941 1 Xe py 14 0.557814 1 Xe py - 11 0.251374 1 Xe py 20 0.241876 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-3.899690D-01 - MO Center= -4.7D-16, 5.6D-15, -3.4D-15, r^2= 1.8D+00 + 16 0.721414 1 Xe px 17 -0.584574 1 Xe py + 13 0.429499 1 Xe px 14 -0.348030 1 Xe py + 10 0.193550 1 Xe px 19 0.186237 1 Xe px + 11 -0.156837 1 Xe py 20 -0.150911 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.899691D-01 + MO Center= -5.3D-15, -5.2D-15, 7.5D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.935940 1 Xe pz 15 0.557218 1 Xe pz - 12 0.251105 1 Xe pz 21 0.241618 1 Xe pz - - Vector 28 Occ=0.000000D+00 E= 2.195072D-01 - MO Center= -4.0D-14, 1.8D-15, 2.6D-14, r^2= 4.2D+00 + 17 0.556119 1 Xe py 16 0.544880 1 Xe px + 18 -0.522437 1 Xe pz 14 0.331089 1 Xe py + 13 0.324398 1 Xe px 15 -0.311036 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 2.195071D-01 + MO Center= -1.2D-12, -1.2D-12, 1.3D-12, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.063928 1 Xe s 5 1.724184 1 Xe s @@ -23013,77 +35816,80 @@ set dft:direct F 39 -1.285382 1 Xe dzz 4 0.755168 1 Xe s 28 0.687284 1 Xe dxx 31 0.687284 1 Xe dyy 33 0.687284 1 Xe dzz 3 -0.388207 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 2.593141D-01 - MO Center= 2.0D-14, -1.7D-14, 3.0D-14, r^2= 5.0D+00 + + Vector 29 Occ=0.000000D+00 E= 2.593142D-01 + MO Center= -1.6D-14, -2.4D-14, -4.4D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.288169 1 Xe px 16 1.174409 1 Xe px - 13 0.473797 1 Xe px 21 -0.267573 1 Xe pz - 18 0.243943 1 Xe pz 20 -0.245147 1 Xe py - 17 0.223498 1 Xe py 10 0.202388 1 Xe px - - Vector 30 Occ=0.000000D+00 E= 2.593141D-01 - MO Center= 1.2D-15, -2.1D-15, 4.1D-15, r^2= 5.0D+00 + 21 -1.089169 1 Xe pz 18 0.992982 1 Xe pz + 20 -0.624330 1 Xe py 17 0.569195 1 Xe py + 19 -0.463675 1 Xe px 16 0.422727 1 Xe px + 15 0.400603 1 Xe pz 14 0.229633 1 Xe py + 12 0.171123 1 Xe pz 13 0.170543 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 2.593142D-01 + MO Center= -1.5D-14, 1.5D-14, 1.4D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.315663 1 Xe py 17 1.199475 1 Xe py - 14 0.483909 1 Xe py 19 0.240504 1 Xe px - 16 -0.219265 1 Xe px 11 0.206708 1 Xe py - - Vector 31 Occ=0.000000D+00 E= 2.593141D-01 - MO Center= 3.7D-14, -3.3D-14, 6.8D-14, r^2= 5.0D+00 + 19 -0.989995 1 Xe px 16 0.902567 1 Xe px + 20 0.895829 1 Xe py 17 -0.816717 1 Xe py + 13 0.364126 1 Xe px 14 -0.329491 1 Xe py + 10 0.155541 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.593142D-01 + MO Center= 1.2D-12, 1.2D-12, -1.2D-12, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.310426 1 Xe pz 18 1.194700 1 Xe pz - 15 0.481983 1 Xe pz 19 0.271754 1 Xe px - 16 -0.247755 1 Xe px 12 0.205885 1 Xe pz - + 19 -0.772002 1 Xe px 20 -0.773805 1 Xe py + 21 0.772211 1 Xe pz 16 0.703826 1 Xe px + 17 0.705469 1 Xe py 18 -0.704016 1 Xe pz + 13 0.283947 1 Xe px 14 0.284610 1 Xe py + 15 -0.284024 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 3.771581D-01 - MO Center= -2.2D-15, -1.8D-16, -2.9D-15, r^2= 1.9D+00 + MO Center= 7.7D-15, -1.8D-14, -1.5D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.763356 1 Xe dxz 30 0.600712 1 Xe dxz - 38 0.223865 1 Xe dyz 24 -0.213406 1 Xe dxz - 39 -0.209596 1 Xe dzz 34 0.161249 1 Xe dxx - + 35 1.297696 1 Xe dxy 36 1.255127 1 Xe dxz + 29 0.442078 1 Xe dxy 30 0.427577 1 Xe dxz + 38 0.198674 1 Xe dyz 23 -0.157051 1 Xe dxy + 24 -0.151899 1 Xe dxz + Vector 33 Occ=0.000000D+00 E= 3.771581D-01 - MO Center= -9.5D-15, 3.1D-16, 1.6D-16, r^2= 1.9D+00 + MO Center= 3.4D-16, 3.6D-17, -2.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.982182 1 Xe dxx 37 -0.775066 1 Xe dyy - 28 0.334594 1 Xe dxx 31 -0.264037 1 Xe dyy - 36 -0.211577 1 Xe dxz 39 -0.207115 1 Xe dzz - 38 0.201874 1 Xe dyz - + 38 1.473142 1 Xe dyz 36 -0.867100 1 Xe dxz + 35 0.613393 1 Xe dxy 32 0.501847 1 Xe dyz + 30 -0.295390 1 Xe dxz 29 0.208961 1 Xe dxy + 26 -0.178284 1 Xe dyz + Vector 34 Occ=0.000000D+00 E= 3.771581D-01 - MO Center= -1.0D-15, -6.1D-15, -4.7D-15, r^2= 1.9D+00 + MO Center= -5.9D-15, 1.2D-15, 2.7D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.626891 1 Xe dyz 32 0.554223 1 Xe dyz - 39 0.430763 1 Xe dzz 35 0.310333 1 Xe dxy - 34 -0.239644 1 Xe dxx 26 -0.196891 1 Xe dyz - 37 -0.191119 1 Xe dyy - + 35 1.113728 1 Xe dxy 38 -1.044407 1 Xe dyz + 36 -0.986470 1 Xe dxz 29 0.379407 1 Xe dxy + 32 -0.355792 1 Xe dyz 30 -0.336055 1 Xe dxz + Vector 35 Occ=0.000000D+00 E= 3.771581D-01 - MO Center= -1.6D-17, -1.2D-15, -5.8D-17, r^2= 1.9D+00 + MO Center= 2.2D-16, 1.2D-15, 8.1D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.775143 1 Xe dxy 29 0.604727 1 Xe dxy - 38 -0.373667 1 Xe dyz 23 -0.214833 1 Xe dxy - + 37 0.997016 1 Xe dyy 34 -0.779575 1 Xe dxx + 31 0.339647 1 Xe dyy 28 -0.265573 1 Xe dxx + 39 -0.217440 1 Xe dzz + Vector 36 Occ=0.000000D+00 E= 3.771581D-01 - MO Center= -9.7D-15, 4.2D-14, -1.4D-13, r^2= 1.9D+00 + MO Center= -2.1D-15, -7.4D-16, 5.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.909269 1 Xe dzz 37 -0.678697 1 Xe dyy - 38 -0.653492 1 Xe dyz 36 0.376432 1 Xe dxz - 33 0.309755 1 Xe dzz 35 -0.233338 1 Xe dxy - 31 -0.231208 1 Xe dyy 34 -0.230572 1 Xe dxx - 32 -0.222621 1 Xe dyz - + 39 1.025854 1 Xe dzz 34 -0.701219 1 Xe dxx + 33 0.349472 1 Xe dzz 37 -0.324636 1 Xe dyy + 28 -0.238880 1 Xe dxx + Vector 37 Occ=0.000000D+00 E= 1.259546D+00 - MO Center= 9.7D-16, 3.3D-16, 1.2D-16, r^2= 2.7D+00 + MO Center= 2.2D-14, 2.2D-14, -2.2D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.762841 1 Xe s 34 -2.748842 1 Xe dxx @@ -23091,22 +35897,347 @@ set dft:direct F 28 1.592814 1 Xe dxx 31 1.592814 1 Xe dyy 33 1.592814 1 Xe dzz 5 -1.464938 1 Xe s 4 1.422945 1 Xe s 2 -0.150223 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.585271D+00 + MO Center= 4.6D-16, -3.5D-17, 8.0D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.891697 1 Xe pz 13 0.787391 1 Xe px + 12 0.547635 1 Xe pz 10 0.483576 1 Xe px + 9 -0.160505 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.585271D+00 + MO Center= 3.1D-16, 1.4D-16, 7.9D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.712553 1 Xe px 14 0.715166 1 Xe py + 15 -0.629216 1 Xe pz 10 0.437614 1 Xe px + 11 0.439219 1 Xe py 12 -0.386432 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.559880D+00 + MO Center= -3.9D-16, -1.4D-16, -5.1D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.164805 1 Xe dxz 32 -0.781723 1 Xe dyz + 31 -0.661679 1 Xe dyy 24 -0.465151 1 Xe dxz + 28 0.416912 1 Xe dxx 29 0.417930 1 Xe dxy + 26 0.312172 1 Xe dyz 25 0.264234 1 Xe dyy + 33 0.244767 1 Xe dzz 22 -0.166489 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.559880D+00 + MO Center= -4.9D-16, 2.4D-16, -5.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.060823 1 Xe dxy 32 0.850893 1 Xe dyz + 33 0.720045 1 Xe dzz 28 -0.502202 1 Xe dxx + 23 -0.423628 1 Xe dxy 26 -0.339794 1 Xe dyz + 27 -0.287542 1 Xe dzz 31 -0.217843 1 Xe dyy + 22 0.200549 1 Xe dxx + + Vector 21 Occ=1.000000D+00 E=-2.559880D+00 + MO Center= -1.4D-16, 4.1D-16, 5.0D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.099915 1 Xe dxy 30 0.699375 1 Xe dxz + 33 -0.684840 1 Xe dzz 31 0.638622 1 Xe dyy + 23 -0.439239 1 Xe dxy 24 -0.279287 1 Xe dxz + 27 0.273483 1 Xe dzz 25 -0.255026 1 Xe dyy + 32 0.169474 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.559880D+00 + MO Center= -6.2D-16, 4.5D-17, 6.8D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.902013 1 Xe dyz 28 0.856247 1 Xe dxx + 30 -0.573503 1 Xe dxz 31 -0.517882 1 Xe dyy + 26 -0.360209 1 Xe dyz 22 -0.341933 1 Xe dxx + 33 -0.338365 1 Xe dzz 29 0.333741 1 Xe dxy + 24 0.229022 1 Xe dxz 25 0.206810 1 Xe dyy + + Vector 23 Occ=1.000000D+00 E=-2.559880D+00 + MO Center= -2.3D-16, -3.8D-16, 1.9D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.144910 1 Xe dxz 32 1.143749 1 Xe dyz + 29 -0.929738 1 Xe dxy 24 -0.457207 1 Xe dxz + 26 -0.456743 1 Xe dyz 23 0.371280 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-8.202338D-01 + MO Center= 1.7D-16, 9.2D-16, 9.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.695235 1 Xe s 4 0.568419 1 Xe s + 6 -0.475758 1 Xe s 3 -0.280513 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.899691D-01 + MO Center= -1.1D-15, 2.0D-15, -2.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.720273 1 Xe py 16 -0.598408 1 Xe px + 14 0.428819 1 Xe py 13 -0.356266 1 Xe px + 11 0.193243 1 Xe py 20 0.185942 1 Xe py + 10 -0.160548 1 Xe px 19 -0.154482 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.899691D-01 + MO Center= -3.5D-15, 4.8D-16, -1.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.755052 1 Xe pz 15 0.449526 1 Xe pz + 16 0.450833 1 Xe px 17 0.325190 1 Xe py + 13 0.268406 1 Xe px 12 0.202575 1 Xe pz + 21 0.194921 1 Xe pz 14 0.193604 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.899691D-01 + MO Center= -4.8D-15, -4.4D-15, 6.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.563702 1 Xe px 18 -0.553878 1 Xe pz + 17 0.504541 1 Xe py 13 0.335604 1 Xe px + 15 -0.329755 1 Xe pz 14 0.300382 1 Xe py + 10 0.151237 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 2.195071D-01 + MO Center= -1.2D-12, -1.2D-12, 1.3D-12, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.063928 1 Xe s 5 1.724184 1 Xe s + 34 -1.285382 1 Xe dxx 37 -1.285382 1 Xe dyy + 39 -1.285382 1 Xe dzz 4 0.755168 1 Xe s + 28 0.687284 1 Xe dxx 31 0.687284 1 Xe dyy + 33 0.687284 1 Xe dzz 3 -0.388207 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.593142D-01 + MO Center= -4.5D-15, 6.2D-15, 1.3D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.079056 1 Xe py 17 0.983763 1 Xe py + 21 -0.689523 1 Xe pz 18 0.628630 1 Xe pz + 14 0.396884 1 Xe py 19 0.388932 1 Xe px + 16 -0.354585 1 Xe px 15 0.253611 1 Xe pz + 11 0.169534 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 2.593142D-01 + MO Center= -3.2D-14, 6.9D-15, -2.6D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.020784 1 Xe px 16 0.930637 1 Xe px + 21 -0.847848 1 Xe pz 18 0.772974 1 Xe pz + 13 0.375451 1 Xe px 15 0.311844 1 Xe pz + 20 0.173852 1 Xe py 10 0.160379 1 Xe px + 17 -0.158499 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 2.593142D-01 + MO Center= 1.2D-12, 1.2D-12, -1.2D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.773178 1 Xe px 20 -0.772325 1 Xe py + 21 0.772517 1 Xe pz 16 0.704897 1 Xe px + 17 0.704120 1 Xe py 18 -0.704295 1 Xe pz + 13 0.284380 1 Xe px 14 0.284066 1 Xe py + 15 -0.284137 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 3.771581D-01 + MO Center= 1.4D-14, -1.6D-15, 1.6D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.350884 1 Xe dxy 38 1.180140 1 Xe dyz + 29 0.460198 1 Xe dxy 32 0.402031 1 Xe dyz + 36 0.285163 1 Xe dxz 23 -0.163488 1 Xe dxy + + Vector 33 Occ=0.000000D+00 E= 3.771581D-01 + MO Center= -7.9D-16, 2.6D-15, 3.8D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.450729 1 Xe dxz 38 -0.955831 1 Xe dyz + 35 0.528852 1 Xe dxy 30 0.494211 1 Xe dxz + 32 -0.325617 1 Xe dyz 29 0.180161 1 Xe dxy + 24 -0.175571 1 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.771581D-01 + MO Center= -3.4D-15, -3.6D-15, 3.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.093680 1 Xe dxy 36 -1.055609 1 Xe dxz + 38 -0.996932 1 Xe dyz 29 0.372577 1 Xe dxy + 30 -0.359608 1 Xe dxz 32 -0.339619 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.771581D-01 + MO Center= 9.4D-17, -3.9D-17, -2.7D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013345 1 Xe dyy 34 -0.739748 1 Xe dxx + 31 0.345210 1 Xe dyy 39 -0.273598 1 Xe dzz + 28 -0.252005 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 3.771581D-01 + MO Center= -2.2D-16, 4.8D-17, -6.0D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.012308 1 Xe dzz 34 -0.743135 1 Xe dxx + 33 0.344857 1 Xe dzz 37 -0.269174 1 Xe dyy + 28 -0.253159 1 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.259546D+00 + MO Center= 2.2D-14, 2.2D-14, -2.2D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.762841 1 Xe s 34 -2.748842 1 Xe dxx + 37 -2.748842 1 Xe dyy 39 -2.748842 1 Xe dzz + 28 1.592814 1 Xe dxx 31 1.592814 1 Xe dyy + 33 1.592814 1 Xe dzz 5 -1.464938 1 Xe s + 4 1.422945 1 Xe s 2 -0.150223 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.2s wall: 14.2s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 9 7 8 14 + overlap 1.000 1.000 0.898 0.667 0.746 1.000 1.000 0.870 0.870 0.700 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 13 12 15 17 16 18 20 19 + overlap 0.887 0.753 0.766 0.675 1.000 0.944 0.950 0.993 0.898 0.906 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 26 25 27 28 30 29 + overlap 0.894 0.890 0.997 1.000 0.963 0.963 0.998 1.000 0.719 0.719 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 1.000 0.711 0.710 0.999 0.998 0.998 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.62E-4 2.63E-4 2.65E-4 5.30E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.14 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.91 0.91 0.91 0.92 0.92 0.92 0.18 0.0 0.0 0.0 +dft:xcrho 40 52 70 0.13 0.14 0.15 0.14 0.14 0.15 2.09E-3 0.0 0.0 0.0 +dft:tabcd 40 52 68 0.19 0.20 0.21 0.19 0.20 0.20 3.00E-3 0.0 0.0 0.0 +dft:ebf 40 52 70 4.70E-2 4.85E-2 5.10E-2 4.90E-2 4.98E-2 5.14E-2 7.35E-4 0.0 0.0 0.0 +dft:excf 40 52 68 1.20E-2 1.40E-2 1.60E-2 1.48E-2 1.55E-2 1.63E-2 2.40E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.75E-3 3.00E-3 2.83E-3 2.83E-3 2.83E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.22E-5 4.37E-5 4.70E-5 9.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 1.61E-3 1.61E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.50E-3 6.00E-3 5.12E-3 5.12E-3 5.12E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.91 0.91 0.92 0.92 0.92 0.92 0.18 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.75E-3 5.00E-3 4.78E-3 4.86E-3 4.90E-3 6.45E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.05E-2 1.30E-2 1.26E-2 1.26E-2 1.26E-2 1.26E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.34D-04s + + + Task times cpu: 1.1s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 T T T F T 0.810000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 0.190000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -23124,12 +36255,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + Grid Information ---------------- Grid used for XC integration: medium @@ -23141,7 +36276,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23156,7 +36291,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -23165,18 +36300,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3LYP (PJ Stephens, FJ Devlin, CF Chabalowski, MJ Frisch, J.Phys.Chem. 98, 11623 (1994) doi:10.1021/j100096a001) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -23185,237 +36314,587 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 79.7 + Time prior to 1st pass: 79.7 - Time after variat. SCF: 952.2 - Time prior to 1st pass: 952.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.0271297889 -7.23D+03 1.20D-02 2.80D+00 954.7 - d= 0,ls=0.0,diis 2 -7234.0318896511 -4.76D-03 3.13D-03 1.44D-03 957.2 - d= 0,ls=0.0,diis 3 -7234.0320234776 -1.34D-04 1.24D-03 5.53D-04 959.6 - d= 0,ls=0.0,diis 4 -7234.0321058858 -8.24D-05 2.03D-05 1.01D-07 962.1 - d= 0,ls=0.0,diis 5 -7234.0321058986 -1.29D-08 2.89D-06 1.62D-09 964.6 + d= 0,ls=0.0,diis 1 -7234.0271245175 -7.23D+03 5.99D-03 7.00D-01 79.8 + 5.99D-03 7.00D-01 + d= 0,ls=0.0,diis 2 -7234.0318844631 -4.76D-03 1.57D-03 3.61D-04 80.0 + 1.57D-03 3.61D-04 + d= 0,ls=0.0,diis 3 -7234.0320235758 -1.39D-04 6.18D-04 1.38D-04 80.2 + 6.18D-04 1.38D-04 + d= 0,ls=0.0,diis 4 -7234.0321058538 -8.23D-05 1.00D-05 2.49D-08 80.4 + 1.00D-05 2.49D-08 + d= 0,ls=0.0,diis 5 -7234.0321058663 -1.26D-08 1.41D-06 3.72D-10 80.6 + 1.41D-06 3.72D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.032105898646 - One electron energy = -9931.442861490188 - Coulomb energy = 2879.037378889724 - Exchange-Corr. energy = -181.626623298181 + Total DFT energy = -7234.032105866347 + One electron energy = -9931.442827640589 + Coulomb energy = 2879.037344065360 + Exchange-Corr. energy = -181.626622291118 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000035633 - Total iterative time = 12.5s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.280385D+00 - MO Center= -1.6D-16, 6.0D-16, 5.9D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.280385D+00 + MO Center= -1.1D-15, 4.2D-16, -3.0D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.100709 1 Xe py 11 0.677351 1 Xe py - 15 0.436773 1 Xe pz 12 0.268780 1 Xe pz - 8 -0.198685 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-5.280385D+00 - MO Center= -2.6D-16, 4.8D-16, -9.3D-16, r^2= 1.9D-01 + 14 0.972181 1 Xe py 11 0.598258 1 Xe py + 15 0.490922 1 Xe pz 13 -0.476685 1 Xe px + 12 0.302102 1 Xe pz 10 -0.293341 1 Xe px + 8 -0.175485 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.280385D+00 + MO Center= 5.1D-16, 5.3D-16, -3.2D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.105276 1 Xe pz 12 0.680162 1 Xe pz - 14 -0.437794 1 Xe py 11 -0.269409 1 Xe py - 9 -0.199509 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.401442D+00 - MO Center= 5.7D-18, 1.3D-16, -1.2D-17, r^2= 2.5D-01 + 15 -0.691956 1 Xe pz 13 0.682900 1 Xe px + 14 0.684260 1 Xe py 12 -0.425814 1 Xe pz + 10 0.420241 1 Xe px 11 0.421078 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.401442D+00 + MO Center= 1.3D-15, -9.3D-16, 3.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.864298 1 Xe dyz 26 -0.746554 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.401442D+00 - MO Center= 6.8D-16, -8.9D-18, 1.5D-16, r^2= 2.5D-01 + 29 1.195784 1 Xe dxy 33 0.670660 1 Xe dzz + 30 0.658915 1 Xe dxz 32 0.519362 1 Xe dyz + 23 -0.478849 1 Xe dxy 31 -0.346471 1 Xe dyy + 28 -0.324189 1 Xe dxx 27 -0.268564 1 Xe dzz + 24 -0.263861 1 Xe dxz 26 -0.207977 1 Xe dyz + + Vector 20 Occ=1.000000D+00 E=-2.401442D+00 + MO Center= -3.0D-16, 1.8D-16, -1.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.458478 1 Xe dxy 30 -0.817413 1 Xe dxz - 23 -0.584044 1 Xe dxy 28 0.477753 1 Xe dxx - 24 0.327331 1 Xe dxz 33 -0.267769 1 Xe dzz - 31 -0.209983 1 Xe dyy 22 -0.191315 1 Xe dxx - - Vector 21 Occ=2.000000D+00 E=-2.401442D+00 - MO Center= -4.6D-18, -1.1D-16, -2.5D-16, r^2= 2.5D-01 + 32 -1.082009 1 Xe dyz 30 1.026417 1 Xe dxz + 28 0.576383 1 Xe dxx 31 -0.542722 1 Xe dyy + 26 0.433288 1 Xe dyz 24 -0.411026 1 Xe dxz + 22 -0.230811 1 Xe dxx 25 0.217332 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.401442D+00 + MO Center= 1.1D-15, 1.0D-15, -5.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.675645 1 Xe dxz 29 0.685128 1 Xe dxy - 24 -0.671008 1 Xe dxz 23 -0.274358 1 Xe dxy - 28 0.259433 1 Xe dxx - - Vector 22 Occ=2.000000D+00 E=-2.401442D+00 - MO Center= 5.2D-16, 7.0D-17, 4.3D-18, r^2= 2.5D-01 + 29 0.961108 1 Xe dxy 33 -0.826837 1 Xe dzz + 32 0.587516 1 Xe dyz 28 0.544323 1 Xe dxx + 23 -0.384873 1 Xe dxy 27 0.331105 1 Xe dzz + 30 0.308589 1 Xe dxz 31 0.282514 1 Xe dyy + 26 -0.235269 1 Xe dyz 22 -0.217973 1 Xe dxx + + Vector 22 Occ=1.000000D+00 E=-2.401442D+00 + MO Center= 1.1D-15, -6.8D-16, -5.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.886083 1 Xe dxx 29 -0.877343 1 Xe dxy - 31 -0.740098 1 Xe dyy 22 -0.354830 1 Xe dxx - 23 0.351330 1 Xe dxy 25 0.296371 1 Xe dyy - - Vector 23 Occ=2.000000D+00 E=-2.401442D+00 - MO Center= -3.8D-17, 3.1D-16, -1.6D-16, r^2= 2.5D-01 + 30 0.874048 1 Xe dxz 31 0.816458 1 Xe dyy + 32 -0.682438 1 Xe dyz 28 -0.653495 1 Xe dxx + 24 -0.350010 1 Xe dxz 25 -0.326949 1 Xe dyy + 26 0.273281 1 Xe dyz 22 0.261690 1 Xe dxx + 33 -0.162964 1 Xe dzz + + Vector 23 Occ=1.000000D+00 E=-2.401442D+00 + MO Center= -5.6D-16, -4.1D-17, -3.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.025617 1 Xe dzz 31 -0.742794 1 Xe dyy - 27 -0.410706 1 Xe dzz 29 0.340093 1 Xe dxy - 25 0.297450 1 Xe dyy 28 -0.282823 1 Xe dxx - - Vector 24 Occ=2.000000D+00 E=-7.295371D-01 - MO Center= -1.9D-14, -8.3D-15, 8.1D-15, r^2= 1.2D+00 + 32 -1.110080 1 Xe dyz 30 -1.066192 1 Xe dxz + 29 1.054943 1 Xe dxy 26 0.444529 1 Xe dyz + 24 0.426954 1 Xe dxz 23 -0.422449 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-7.295370D-01 + MO Center= -7.8D-15, -1.1D-14, 6.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.699800 1 Xe s 4 0.609975 1 Xe s 6 -0.457349 1 Xe s 3 -0.286194 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.413151D-01 - MO Center= -1.5D-15, -9.2D-15, 3.8D-15, r^2= 1.8D+00 + + Vector 25 Occ=1.000000D+00 E=-3.413150D-01 + MO Center= 1.1D-16, 6.6D-16, 3.8D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.800406 1 Xe px 13 0.476954 1 Xe px - 17 -0.465966 1 Xe py 14 -0.277665 1 Xe py - 10 0.215487 1 Xe px 19 0.204928 1 Xe px - 18 -0.155210 1 Xe pz - - Vector 26 Occ=2.000000D+00 E=-3.413151D-01 - MO Center= 3.4D-15, 2.3D-14, -6.7D-15, r^2= 1.8D+00 + 17 0.686278 1 Xe py 18 0.639414 1 Xe pz + 14 0.408946 1 Xe py 15 0.381020 1 Xe pz + 11 0.184761 1 Xe py 20 0.175708 1 Xe py + 12 0.172144 1 Xe pz 21 0.163709 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.413150D-01 + MO Center= 2.7D-15, 1.4D-15, 1.6D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.812421 1 Xe py 14 0.484114 1 Xe py - 16 0.440771 1 Xe px 13 0.262651 1 Xe px - 11 0.218721 1 Xe py 20 0.208004 1 Xe py - 18 -0.166001 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-3.413151D-01 - MO Center= -5.8D-15, -3.4D-15, 9.3D-15, r^2= 1.8D+00 + 16 0.765362 1 Xe px 13 0.456071 1 Xe px + 18 0.422302 1 Xe pz 17 -0.343142 1 Xe py + 15 0.251645 1 Xe pz 10 0.206052 1 Xe px + 14 -0.204475 1 Xe py 19 0.195956 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.413150D-01 + MO Center= -2.3D-14, -2.3D-14, 1.3D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.911163 1 Xe pz 15 0.542953 1 Xe pz - 12 0.245305 1 Xe pz 21 0.233285 1 Xe pz - 16 0.216645 1 Xe px - - Vector 28 Occ=0.000000D+00 E= 1.667400D-01 - MO Center= -1.9D-13, 2.7D-13, -1.2D-13, r^2= 4.2D+00 + 16 0.542263 1 Xe px 17 0.541424 1 Xe py + 18 -0.542840 1 Xe pz 13 0.323129 1 Xe px + 14 0.322629 1 Xe py 15 -0.323473 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 1.667401D-01 + MO Center= -5.3D-12, -5.4D-12, 5.7D-12, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.964945 1 Xe s 5 1.739656 1 Xe s - 34 -1.237182 1 Xe dxx 37 -1.237182 1 Xe dyy - 39 -1.237182 1 Xe dzz 4 0.738964 1 Xe s - 28 0.665699 1 Xe dxx 31 0.665699 1 Xe dyy - 33 0.665699 1 Xe dzz 3 -0.388574 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 2.064561D-01 - MO Center= 2.2D-13, -1.8D-14, 7.2D-14, r^2= 5.0D+00 + 6 4.964945 1 Xe s 5 1.739657 1 Xe s + 34 -1.237181 1 Xe dxx 37 -1.237181 1 Xe dyy + 39 -1.237181 1 Xe dzz 4 0.738964 1 Xe s + 28 0.665698 1 Xe dxx 31 0.665698 1 Xe dyy + 33 0.665698 1 Xe dzz 3 -0.388574 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.064563D-01 + MO Center= -7.5D-14, 7.7D-14, -3.6D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.268971 1 Xe px 16 1.155581 1 Xe px - 13 0.466678 1 Xe px 21 -0.413931 1 Xe pz - 18 0.376944 1 Xe pz 10 0.199875 1 Xe px - 15 0.152228 1 Xe pz - - Vector 30 Occ=0.000000D+00 E= 2.064561D-01 - MO Center= 1.1D-14, -2.2D-13, -9.4D-14, r^2= 5.0D+00 + 19 -1.022664 1 Xe px 16 0.931283 1 Xe px + 20 0.845394 1 Xe py 17 -0.769853 1 Xe py + 13 0.376096 1 Xe px 14 -0.310903 1 Xe py + 21 -0.176972 1 Xe pz 10 0.161079 1 Xe px + 18 0.161159 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.064563D-01 + MO Center= -1.0D-14, -1.1D-13, -2.0D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.249757 1 Xe py 17 1.138084 1 Xe py - 21 -0.476286 1 Xe pz 14 0.459612 1 Xe py - 18 0.433727 1 Xe pz 11 0.196849 1 Xe py - 15 0.175159 1 Xe pz - - Vector 31 Occ=0.000000D+00 E= 2.064561D-01 - MO Center= -3.9D-14, -5.6D-14, 1.4D-13, r^2= 5.0D+00 + 21 -1.078334 1 Xe pz 18 0.981978 1 Xe pz + 20 -0.692800 1 Xe py 17 0.630894 1 Xe py + 15 0.396569 1 Xe pz 19 -0.386103 1 Xe px + 16 0.351603 1 Xe px 14 0.254785 1 Xe py + 12 0.169848 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 2.064563D-01 + MO Center= 5.4D-12, 5.4D-12, -5.4D-12, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.180536 1 Xe pz 18 1.075048 1 Xe pz - 20 0.468756 1 Xe py 15 0.434155 1 Xe pz - 17 -0.426870 1 Xe py 19 0.422439 1 Xe px - 16 -0.384692 1 Xe px 12 0.185945 1 Xe pz - 14 -0.172390 1 Xe py 13 -0.155357 1 Xe px - - Vector 32 Occ=0.000000D+00 E= 3.064127D-01 - MO Center= 5.6D-15, -3.0D-15, 1.4D-15, r^2= 1.9D+00 + 19 -0.772615 1 Xe px 20 -0.772780 1 Xe py + 21 0.773129 1 Xe pz 16 0.703578 1 Xe px + 17 0.703727 1 Xe py 18 -0.704045 1 Xe pz + 13 0.284138 1 Xe px 14 0.284198 1 Xe py + 15 -0.284327 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 3.064128D-01 + MO Center= 2.6D-15, -1.8D-14, -7.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.962079 1 Xe dyy 34 -0.697566 1 Xe dxx - 35 0.546958 1 Xe dxy 31 0.328513 1 Xe dyy - 39 -0.264513 1 Xe dzz 28 -0.238192 1 Xe dxx - 29 0.186765 1 Xe dxy 38 -0.165884 1 Xe dyz - - Vector 33 Occ=0.000000D+00 E= 3.064127D-01 - MO Center= 6.8D-15, 7.6D-16, 2.0D-16, r^2= 1.9D+00 + 38 1.342730 1 Xe dyz 35 1.059761 1 Xe dxy + 32 0.458491 1 Xe dyz 29 0.361868 1 Xe dxy + 34 -0.296084 1 Xe dxx 36 -0.288995 1 Xe dxz + 39 0.237094 1 Xe dzz 26 -0.163332 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 3.064128D-01 + MO Center= -4.9D-14, 7.1D-15, -2.7D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.642489 1 Xe dxy 29 0.560847 1 Xe dxy - 36 0.440216 1 Xe dxz 38 -0.355084 1 Xe dyz - 37 -0.280211 1 Xe dyy 34 0.253082 1 Xe dxx - 23 -0.199796 1 Xe dxy 30 0.150317 1 Xe dxz - - Vector 34 Occ=0.000000D+00 E= 3.064127D-01 - MO Center= 5.2D-15, -4.2D-16, -3.8D-15, r^2= 1.9D+00 + 36 1.376167 1 Xe dxz 35 0.941662 1 Xe dxy + 30 0.469908 1 Xe dxz 38 -0.454744 1 Xe dyz + 29 0.321542 1 Xe dxy 37 -0.316945 1 Xe dyy + 39 0.220795 1 Xe dzz 24 -0.167400 1 Xe dxz + 32 -0.155278 1 Xe dyz + + Vector 34 Occ=0.000000D+00 E= 3.064128D-01 + MO Center= -1.3D-14, -8.0D-15, -3.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.748711 1 Xe dxz 30 0.597118 1 Xe dxz - 35 -0.334869 1 Xe dxy 38 0.263972 1 Xe dyz - 24 -0.212717 1 Xe dxz - - Vector 35 Occ=0.000000D+00 E= 3.064127D-01 - MO Center= 3.1D-17, 8.9D-15, 1.1D-14, r^2= 1.9D+00 + 36 -1.054195 1 Xe dxz 35 1.045576 1 Xe dxy + 38 -1.048462 1 Xe dyz 30 -0.359967 1 Xe dxz + 29 0.357024 1 Xe dxy 32 -0.358009 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.064128D-01 + MO Center= -5.7D-15, 2.4D-15, 2.5D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.641457 1 Xe dyz 32 0.560495 1 Xe dyz - 35 0.434826 1 Xe dxy 39 0.349944 1 Xe dzz - 34 -0.263896 1 Xe dxx 26 -0.199670 1 Xe dyz - - Vector 36 Occ=0.000000D+00 E= 3.064127D-01 - MO Center= 7.3D-15, 1.4D-14, -2.6D-14, r^2= 1.9D+00 + 37 0.911443 1 Xe dyy 39 -0.806250 1 Xe dzz + 36 0.431438 1 Xe dxz 35 0.364819 1 Xe dxy + 31 0.311223 1 Xe dyy 33 -0.275303 1 Xe dzz + + Vector 36 Occ=0.000000D+00 E= 3.064128D-01 + MO Center= -8.2D-15, -7.5D-15, 1.7D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.950701 1 Xe dzz 34 -0.689020 1 Xe dxx - 38 -0.621763 1 Xe dyz 33 0.324628 1 Xe dzz - 37 -0.261680 1 Xe dyy 28 -0.235274 1 Xe dxx - 32 -0.212308 1 Xe dyz - + 34 0.996714 1 Xe dxx 39 -0.588469 1 Xe dzz + 38 0.440352 1 Xe dyz 37 -0.408246 1 Xe dyy + 28 0.340340 1 Xe dxx 35 0.260982 1 Xe dxy + 33 -0.200939 1 Xe dzz 36 -0.171563 1 Xe dxz + 32 0.150363 1 Xe dyz + Vector 37 Occ=0.000000D+00 E= 1.165718D+00 - MO Center= -8.7D-16, -9.1D-16, 1.1D-15, r^2= 2.8D+00 + MO Center= 1.1D-13, 1.1D-13, -1.1D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.820258 1 Xe s 34 -2.751177 1 Xe dxx + 6 5.820259 1 Xe s 34 -2.751177 1 Xe dxx 37 -2.751177 1 Xe dyy 39 -2.751177 1 Xe dzz 28 1.533633 1 Xe dxx 31 1.533633 1 Xe dyy 33 1.533633 1 Xe dzz 5 -1.377453 1 Xe s - 4 1.308143 1 Xe s 2 -0.152529 1 Xe s + 4 1.308142 1 Xe s 2 -0.152529 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.280385D+00 + MO Center= -5.3D-16, -3.0D-16, 5.1D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.929027 1 Xe py 13 -0.690191 1 Xe px + 11 0.571702 1 Xe py 10 -0.424728 1 Xe px + 15 0.271873 1 Xe pz 8 -0.167695 1 Xe py + 12 0.167305 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.280385D+00 + MO Center= 8.3D-16, -1.1D-16, -4.7D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.702485 1 Xe py 13 0.678584 1 Xe px + 15 -0.677796 1 Xe pz 11 0.432293 1 Xe py + 10 0.417585 1 Xe px 12 -0.417100 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.401442D+00 + MO Center= 6.7D-17, -3.3D-16, -2.8D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.189650 1 Xe dxy 30 0.802467 1 Xe dxz + 33 0.642929 1 Xe dzz 23 -0.476392 1 Xe dxy + 31 -0.428283 1 Xe dyy 32 0.372452 1 Xe dyz + 24 -0.321346 1 Xe dxz 27 -0.257459 1 Xe dzz + 28 -0.214646 1 Xe dxx 25 0.171505 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.401442D+00 + MO Center= 9.9D-17, 5.8D-17, 1.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.157421 1 Xe dyz 30 -0.911733 1 Xe dxz + 28 -0.612656 1 Xe dxx 31 0.485040 1 Xe dyy + 26 -0.463487 1 Xe dyz 24 0.365101 1 Xe dxz + 22 0.245337 1 Xe dxx 29 0.242859 1 Xe dxy + 25 -0.194233 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.401442D+00 + MO Center= 4.5D-16, 4.5D-16, -2.8D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.925608 1 Xe dxy 33 -0.853658 1 Xe dzz + 32 0.505169 1 Xe dyz 28 0.471743 1 Xe dxx + 30 0.421241 1 Xe dxz 31 0.381914 1 Xe dyy + 23 -0.370657 1 Xe dxy 27 0.341845 1 Xe dzz + 26 -0.202294 1 Xe dyz 22 -0.188908 1 Xe dxx + + Vector 22 Occ=1.000000D+00 E=-2.401442D+00 + MO Center= 9.3D-17, 9.5D-16, -5.1D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.817075 1 Xe dxz 31 0.772423 1 Xe dyy + 32 -0.762148 1 Xe dyz 28 -0.719201 1 Xe dxx + 24 -0.327196 1 Xe dxz 25 -0.309315 1 Xe dyy + 26 0.305200 1 Xe dyz 22 0.288002 1 Xe dxx + + Vector 23 Occ=1.000000D+00 E=-2.401442D+00 + MO Center= 5.9D-16, 4.8D-16, -6.3D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -1.078605 1 Xe dxz 32 -1.081316 1 Xe dyz + 29 1.072812 1 Xe dxy 24 0.431925 1 Xe dxz + 26 0.433010 1 Xe dyz 23 -0.429605 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-7.295370D-01 + MO Center= -1.0D-14, -1.1D-14, 6.3D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.699800 1 Xe s 4 0.609975 1 Xe s + 6 -0.457349 1 Xe s 3 -0.286194 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.413150D-01 + MO Center= 9.1D-15, -1.6D-14, -7.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.707326 1 Xe px 17 -0.610500 1 Xe py + 13 0.421489 1 Xe px 14 -0.363791 1 Xe py + 10 0.190428 1 Xe px 19 0.181097 1 Xe px + 11 -0.164360 1 Xe py 20 -0.156307 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.413150D-01 + MO Center= -1.2D-14, -4.7D-15, -1.3D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.761538 1 Xe pz 17 0.461977 1 Xe py + 15 0.453793 1 Xe pz 16 0.297492 1 Xe px + 14 0.275288 1 Xe py 12 0.205022 1 Xe pz + 21 0.194977 1 Xe pz 13 0.177273 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.413150D-01 + MO Center= -2.1D-14, -2.1D-14, 2.1D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.541343 1 Xe px 17 0.543811 1 Xe py + 18 -0.541370 1 Xe pz 13 0.322581 1 Xe px + 14 0.324052 1 Xe py 15 -0.322597 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 1.667401D-01 + MO Center= -6.1D-12, -5.1D-12, 5.5D-12, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.964945 1 Xe s 5 1.739657 1 Xe s + 34 -1.237181 1 Xe dxx 37 -1.237181 1 Xe dyy + 39 -1.237181 1 Xe dzz 4 0.738964 1 Xe s + 28 0.665698 1 Xe dxx 31 0.665698 1 Xe dyy + 33 0.665698 1 Xe dzz 3 -0.388574 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.064563D-01 + MO Center= 5.1D-13, -5.3D-13, -2.7D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.968488 1 Xe py 19 -0.922951 1 Xe px + 17 -0.881948 1 Xe py 16 0.840480 1 Xe px + 14 -0.356172 1 Xe py 13 0.339426 1 Xe px + 11 -0.152546 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 2.064563D-01 + MO Center= 5.9D-14, 5.0D-14, 1.1D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.092048 1 Xe pz 18 0.994467 1 Xe pz + 19 -0.585230 1 Xe px 16 0.532936 1 Xe px + 20 -0.506744 1 Xe py 17 0.461463 1 Xe py + 15 0.401613 1 Xe pz 13 0.215225 1 Xe px + 14 0.186361 1 Xe py 12 0.172008 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 2.064563D-01 + MO Center= 5.5D-12, 5.5D-12, -5.5D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.772993 1 Xe px 20 -0.772718 1 Xe py + 21 0.772813 1 Xe pz 16 0.703922 1 Xe px + 17 0.703671 1 Xe py 18 -0.703757 1 Xe pz + 13 0.284277 1 Xe px 14 0.284176 1 Xe py + 15 -0.284211 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 3.064128D-01 + MO Center= -1.4D-14, 3.2D-14, 9.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.389340 1 Xe dxy 36 0.875996 1 Xe dxz + 38 0.547619 1 Xe dyz 29 0.474406 1 Xe dxy + 39 0.317303 1 Xe dzz 30 0.299119 1 Xe dxz + 37 -0.192897 1 Xe dyy 32 0.186991 1 Xe dyz + 23 -0.169002 1 Xe dxy + + Vector 33 Occ=0.000000D+00 E= 3.064128D-01 + MO Center= 1.3D-15, -4.8D-16, 2.0D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.311163 1 Xe dyz 36 -1.116280 1 Xe dxz + 32 0.447712 1 Xe dyz 30 -0.381167 1 Xe dxz + 34 -0.295011 1 Xe dxx 37 0.252187 1 Xe dyy + 35 0.184657 1 Xe dxy 26 -0.159492 1 Xe dyz + + Vector 34 Occ=0.000000D+00 E= 3.064128D-01 + MO Center= 9.5D-15, 1.5D-15, -3.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.070390 1 Xe dxy 36 -1.042792 1 Xe dxz + 38 -1.034829 1 Xe dyz 29 0.365497 1 Xe dxy + 30 -0.356073 1 Xe dxz 32 -0.353354 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.064128D-01 + MO Center= -9.5D-16, -3.0D-15, 2.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.986903 1 Xe dxx 37 -0.630995 1 Xe dyy + 38 0.455812 1 Xe dyz 39 -0.355908 1 Xe dzz + 28 0.336990 1 Xe dxx 36 -0.272786 1 Xe dxz + 31 -0.215461 1 Xe dyy 35 0.156427 1 Xe dxy + 32 0.155642 1 Xe dyz + + Vector 36 Occ=0.000000D+00 E= 3.064128D-01 + MO Center= -2.6D-16, 5.3D-15, 6.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.933901 1 Xe dzz 37 -0.776180 1 Xe dyy + 35 -0.411929 1 Xe dxy 36 -0.359136 1 Xe dxz + 33 0.318891 1 Xe dzz 31 -0.265036 1 Xe dyy + 34 -0.157721 1 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.165718D+00 + MO Center= 1.1D-13, 1.1D-13, -1.1D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.820259 1 Xe s 34 -2.751177 1 Xe dxx + 37 -2.751177 1 Xe dyy 39 -2.751177 1 Xe dzz + 28 1.533633 1 Xe dxx 31 1.533633 1 Xe dyy + 33 1.533633 1 Xe dzz 5 -1.377453 1 Xe s + 4 1.308142 1 Xe s 2 -0.152529 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.3s wall: 14.3s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 8 7 9 10 + overlap 1.000 1.000 0.716 0.734 0.978 1.000 0.962 0.954 0.988 0.948 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 12 14 15 16 17 18 19 20 + overlap 0.970 0.993 0.806 0.832 1.000 0.966 0.966 1.000 0.988 0.989 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 26 25 27 28 29 30 + overlap 0.992 0.993 1.000 1.000 0.896 0.896 1.000 1.000 0.979 0.979 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 33 32 34 36 35 37 38 39 + overlap 1.000 0.758 0.758 1.000 0.965 0.965 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.53E-4 2.56E-4 2.58E-4 5.16E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.92 0.92 0.92 0.92 0.92 0.92 0.18 0.0 0.0 0.0 +dft:xcrho 40 52 70 0.13 0.14 0.15 0.13 0.14 0.14 2.04E-3 0.0 0.0 0.0 +dft:tabcd 40 52 68 0.19 0.19 0.20 0.19 0.19 0.20 2.96E-3 0.0 0.0 0.0 +dft:ebf 40 52 70 4.60E-2 4.75E-2 4.90E-2 4.89E-2 4.97E-2 5.17E-2 7.38E-4 0.0 0.0 0.0 +dft:excf 40 52 68 2.00E-2 2.30E-2 2.50E-2 2.43E-2 2.54E-2 2.65E-2 3.90E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 3.25E-3 4.00E-3 2.81E-3 2.81E-3 2.82E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.96E-5 4.11E-5 4.48E-5 8.96E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.60E-3 1.60E-3 1.60E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.75E-3 5.00E-3 5.11E-3 5.11E-3 5.12E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.92 0.92 0.92 0.93 0.93 0.93 0.19 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.75E-3 4.00E-3 4.77E-3 4.85E-3 4.87E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.50E-3 1.30E-2 1.28E-2 1.28E-2 1.28E-2 1.28E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.67D-04s + + + Task times cpu: 1.1s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F T F F F 0.810000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 1.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F T 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -23433,12 +36912,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1986 Correlation Functional 0.810 non-local + VWN I RPA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -23450,7 +36933,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23465,7 +36948,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -23474,18 +36957,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3P86 (unpublished analog of B3LYP) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -23494,228 +36971,556 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 80.8 + Time prior to 1st pass: 80.8 - Time after variat. SCF: 966.5 - Time prior to 1st pass: 966.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7235.4279119361 -7.24D+03 1.32D-02 2.51D+00 969.0 - d= 0,ls=0.0,diis 2 -7235.4326007135 -4.69D-03 3.99D-03 2.34D-03 971.4 - d= 0,ls=0.0,diis 3 -7235.4328516553 -2.51D-04 1.48D-03 8.63D-04 973.9 - d= 0,ls=0.0,diis 4 -7235.4329708214 -1.19D-04 3.47D-05 3.48D-07 976.4 - d= 0,ls=0.0,diis 5 -7235.4329708849 -6.35D-08 2.11D-06 7.89D-10 978.9 + d= 0,ls=0.0,diis 1 -7235.4279062146 -7.24D+03 6.60D-03 6.29D-01 81.0 + 6.60D-03 6.29D-01 + d= 0,ls=0.0,diis 2 -7235.4325954139 -4.69D-03 1.99D-03 5.85D-04 81.2 + 1.99D-03 5.85D-04 + d= 0,ls=0.0,diis 3 -7235.4328518055 -2.56D-04 7.37D-04 2.16D-04 81.4 + 7.37D-04 2.16D-04 + d= 0,ls=0.0,diis 4 -7235.4329707919 -1.19D-04 1.72D-05 8.65D-08 81.6 + 1.72D-05 8.65D-08 + d= 0,ls=0.0,diis 5 -7235.4329708543 -6.24D-08 1.02D-06 1.77D-10 81.7 + 1.02D-06 1.77D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7235.432970884871 - One electron energy = -9931.960528283593 - Coulomb energy = 2879.571517248264 - Exchange-Corr. energy = -183.043959849541 + Total DFT energy = -7235.432970854294 + One electron energy = -9931.960495201403 + Coulomb energy = 2879.571483193083 + Exchange-Corr. energy = -183.043958845973 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000033465 - Total iterative time = 12.5s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.305819D+00 - MO Center= -5.6D-17, -3.6D-16, 3.9D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.305819D+00 + MO Center= 1.1D-16, 7.9D-17, 3.1D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.170727 1 Xe pz 12 0.720273 1 Xe pz - 9 -0.211257 1 Xe pz 14 0.157509 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-5.305819D+00 - MO Center= 4.8D-16, 3.3D-16, -2.7D-16, r^2= 1.9D-01 + 15 -0.806783 1 Xe pz 13 0.783881 1 Xe px + 12 -0.496362 1 Xe pz 10 0.482271 1 Xe px + 14 -0.385310 1 Xe py 11 -0.237056 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.305819D+00 + MO Center= -3.0D-16, 2.4D-15, 3.6D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.164861 1 Xe py 11 0.716664 1 Xe py - 8 -0.210199 1 Xe py 13 0.197541 1 Xe px - - Vector 19 Occ=2.000000D+00 E=-2.425041D+00 - MO Center= 9.7D-17, 1.1D-16, -1.7D-17, r^2= 2.5D-01 + 14 1.123785 1 Xe py 11 0.691393 1 Xe py + 15 -0.312722 1 Xe pz 13 0.230528 1 Xe px + 8 -0.202786 1 Xe py 12 -0.192398 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.425040D+00 + MO Center= -1.0D-16, 1.0D-16, -5.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.858420 1 Xe dxy 23 -0.744113 1 Xe dxy - 32 -0.151247 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.425041D+00 - MO Center= 6.7D-17, -7.2D-18, -1.2D-16, r^2= 2.5D-01 + 33 1.027736 1 Xe dzz 28 -0.792190 1 Xe dxx + 27 -0.411506 1 Xe dzz 22 0.317194 1 Xe dxx + 31 -0.235545 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.425040D+00 + MO Center= -1.2D-16, -6.3D-17, 1.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.846962 1 Xe dxz 24 -0.739525 1 Xe dxz - 32 -0.266833 1 Xe dyz - - Vector 21 Occ=2.000000D+00 E=-2.425041D+00 - MO Center= 2.7D-17, 2.8D-16, -3.7D-16, r^2= 2.5D-01 + 29 1.816101 1 Xe dxy 23 -0.727168 1 Xe dxy + 30 -0.342466 1 Xe dxz 32 -0.254488 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.425040D+00 + MO Center= 2.0D-16, -1.8D-15, 9.4D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.934438 1 Xe dzz 31 0.918851 1 Xe dyy - 27 0.374150 1 Xe dzz 25 -0.367909 1 Xe dyy - 32 0.208868 1 Xe dyz - - Vector 22 Occ=2.000000D+00 E=-2.425041D+00 - MO Center= 3.5D-17, 1.4D-16, 1.4D-16, r^2= 2.5D-01 + 31 1.046519 1 Xe dyy 28 -0.723074 1 Xe dxx + 25 -0.419027 1 Xe dyy 33 -0.323446 1 Xe dzz + 22 0.289519 1 Xe dxx 32 -0.177697 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.425040D+00 + MO Center= 1.1D-16, 8.9D-17, -1.3D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.828115 1 Xe dyz 26 -0.731979 1 Xe dyz - 30 0.258384 1 Xe dxz 29 0.155286 1 Xe dxy - - Vector 23 Occ=2.000000D+00 E=-2.425041D+00 - MO Center= 7.1D-17, 2.7D-16, -1.2D-16, r^2= 2.5D-01 + 30 1.516026 1 Xe dxz 32 0.998907 1 Xe dyz + 24 -0.607018 1 Xe dxz 29 0.423038 1 Xe dxy + 26 -0.399963 1 Xe dyz 23 -0.169385 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.425040D+00 + MO Center= -6.6D-17, 1.1D-16, -4.8D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.076252 1 Xe dxx 31 -0.554934 1 Xe dyy - 33 -0.521318 1 Xe dzz 22 -0.430932 1 Xe dxx - 25 0.222196 1 Xe dyy 27 0.208736 1 Xe dzz - - Vector 24 Occ=2.000000D+00 E=-7.525903D-01 - MO Center= 4.2D-15, -1.5D-14, 8.4D-16, r^2= 1.2D+00 + 32 1.544303 1 Xe dyz 30 -1.033161 1 Xe dxz + 26 -0.618340 1 Xe dyz 24 0.413679 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-7.525902D-01 + MO Center= -3.4D-16, -3.0D-15, -2.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.697897 1 Xe s 4 0.611963 1 Xe s + 5 0.697896 1 Xe s 4 0.611963 1 Xe s 6 -0.443933 1 Xe s 3 -0.285972 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.645469D-01 - MO Center= 2.4D-15, 7.5D-15, -3.3D-15, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.645468D-01 + MO Center= -1.7D-15, 8.8D-16, -2.7D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.938095 1 Xe py 14 0.557467 1 Xe py - 11 0.251720 1 Xe py 20 0.231100 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-3.645469D-01 - MO Center= -1.2D-15, -5.7D-15, -2.1D-15, r^2= 1.7D+00 + 18 0.929690 1 Xe pz 15 0.552472 1 Xe pz + 12 0.249464 1 Xe pz 21 0.229029 1 Xe pz + 17 -0.156060 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.645468D-01 + MO Center= 3.1D-17, 1.4D-15, -2.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.802369 1 Xe pz 16 0.495583 1 Xe px - 15 0.476811 1 Xe pz 13 0.294502 1 Xe px - 12 0.215300 1 Xe pz 21 0.197664 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-3.645469D-01 - MO Center= -1.6D-15, -5.1D-15, 2.9D-15, r^2= 1.7D+00 + 17 0.932854 1 Xe py 14 0.554352 1 Xe py + 11 0.250313 1 Xe py 20 0.229809 1 Xe py + 18 0.155771 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.645468D-01 + MO Center= 1.5D-15, -5.2D-15, -2.7D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.804334 1 Xe px 18 -0.488109 1 Xe pz - 13 0.477978 1 Xe px 15 -0.290061 1 Xe pz - 10 0.215827 1 Xe px 19 0.198148 1 Xe px - - Vector 28 Occ=0.000000D+00 E= 1.521839D-01 - MO Center= 1.9D-13, -4.6D-14, 1.2D-12, r^2= 4.2D+00 + 16 0.942645 1 Xe px 13 0.560170 1 Xe px + 10 0.252941 1 Xe px 19 0.232221 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.521840D-01 + MO Center= 1.4D-13, 1.3D-13, -2.9D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.924185 1 Xe s 5 1.753483 1 Xe s - 34 -1.217290 1 Xe dxx 37 -1.217290 1 Xe dyy - 39 -1.217290 1 Xe dzz 4 0.717167 1 Xe s + 34 -1.217289 1 Xe dxx 37 -1.217289 1 Xe dyy + 39 -1.217289 1 Xe dzz 4 0.717167 1 Xe s 28 0.648650 1 Xe dxx 31 0.648650 1 Xe dyy 33 0.648650 1 Xe dzz 3 -0.388488 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 1.959610D-01 - MO Center= -9.5D-14, -1.5D-13, -1.2D-12, r^2= 5.0D+00 + + Vector 29 Occ=0.000000D+00 E= 1.959612D-01 + MO Center= 9.7D-14, -1.1D-13, 1.6D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.325214 1 Xe pz 18 -1.200445 1 Xe pz - 15 -0.483638 1 Xe pz 12 -0.207003 1 Xe pz - 19 0.151905 1 Xe px - - Vector 30 Occ=0.000000D+00 E= 1.959610D-01 - MO Center= -2.3D-14, 1.6D-13, -1.1D-14, r^2= 5.0D+00 + 21 0.986688 1 Xe pz 18 -0.893791 1 Xe pz + 20 -0.703655 1 Xe py 17 0.637406 1 Xe py + 19 0.571564 1 Xe px 16 -0.517751 1 Xe px + 15 -0.360093 1 Xe pz 14 0.256799 1 Xe py + 13 -0.208593 1 Xe px 12 -0.154124 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.959612D-01 + MO Center= -4.7D-14, -8.5D-14, -4.2D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.326391 1 Xe py 17 -1.201511 1 Xe py - 14 -0.484068 1 Xe py 11 -0.207187 1 Xe py - 19 -0.155338 1 Xe px - - Vector 31 Occ=0.000000D+00 E= 1.959610D-01 - MO Center= -3.1D-14, -2.6D-15, 2.3D-15, r^2= 5.0D+00 + 20 1.085856 1 Xe py 17 -0.983623 1 Xe py + 19 0.689790 1 Xe px 16 -0.624847 1 Xe px + 14 -0.396284 1 Xe py 21 0.374798 1 Xe pz + 18 -0.339511 1 Xe pz 13 -0.251740 1 Xe px + 11 -0.169614 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 1.959612D-01 + MO Center= -1.8D-13, 5.6D-14, 1.5D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.322181 1 Xe px 16 -1.197698 1 Xe px - 13 -0.482531 1 Xe px 10 -0.206529 1 Xe px - 21 -0.165083 1 Xe pz - - Vector 32 Occ=0.000000D+00 E= 2.812326D-01 - MO Center= -3.2D-15, 1.8D-15, 5.4D-16, r^2= 1.9D+00 + 19 0.996430 1 Xe px 16 -0.902616 1 Xe px + 21 -0.825434 1 Xe pz 18 0.747720 1 Xe pz + 13 -0.363648 1 Xe px 20 -0.348072 1 Xe py + 17 0.315301 1 Xe py 15 0.301243 1 Xe pz + 10 -0.155645 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 2.812327D-01 + MO Center= -1.3D-14, 5.6D-15, 1.6D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.045849 1 Xe dxx 37 -0.583913 1 Xe dyy - 39 -0.461936 1 Xe dzz 28 0.356924 1 Xe dxx - 31 -0.199276 1 Xe dyy 33 -0.157648 1 Xe dzz - - Vector 33 Occ=0.000000D+00 E= 2.812326D-01 - MO Center= -4.6D-14, 3.9D-14, -1.6D-14, r^2= 1.9D+00 + 38 1.386497 1 Xe dyz 35 -1.166803 1 Xe dxy + 32 0.473180 1 Xe dyz 29 -0.398203 1 Xe dxy + 26 -0.168537 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 2.812327D-01 + MO Center= 6.4D-15, 5.9D-15, 5.7D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.244414 1 Xe dxz 38 -1.047250 1 Xe dyz - 35 0.597685 1 Xe dxy 30 0.424690 1 Xe dxz - 32 -0.357402 1 Xe dyz 37 -0.284910 1 Xe dyy - 39 0.263102 1 Xe dzz 29 0.203976 1 Xe dxy - 24 -0.151266 1 Xe dxz - - Vector 34 Occ=0.000000D+00 E= 2.812326D-01 - MO Center= 1.1D-14, 9.6D-15, 1.9D-15, r^2= 1.9D+00 + 35 1.385956 1 Xe dxy 38 1.173812 1 Xe dyz + 29 0.472995 1 Xe dxy 32 0.400595 1 Xe dyz + 23 -0.168471 1 Xe dxy + + Vector 34 Occ=0.000000D+00 E= 2.812327D-01 + MO Center= -1.5D-15, -3.4D-16, 3.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.214198 1 Xe dxz 38 1.047664 1 Xe dyz - 35 -0.840314 1 Xe dxy 30 0.414378 1 Xe dxz - 32 0.357544 1 Xe dyz 29 -0.286780 1 Xe dxy - - Vector 35 Occ=0.000000D+00 E= 2.812326D-01 - MO Center= -5.7D-16, 5.5D-15, 1.6D-15, r^2= 1.9D+00 + 36 1.810681 1 Xe dxz 30 0.617944 1 Xe dxz + 24 -0.220099 1 Xe dxz + + Vector 35 Occ=0.000000D+00 E= 2.812327D-01 + MO Center= -1.3D-15, 1.2D-15, -4.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.318839 1 Xe dxy 38 1.033144 1 Xe dyz - 29 0.450090 1 Xe dxy 39 0.355745 1 Xe dzz - 32 0.352588 1 Xe dyz 37 -0.345687 1 Xe dyy - 23 -0.160313 1 Xe dxy - - Vector 36 Occ=0.000000D+00 E= 2.812326D-01 - MO Center= -2.3D-15, 6.0D-16, 1.1D-14, r^2= 1.9D+00 + 39 1.041608 1 Xe dzz 34 -0.631911 1 Xe dxx + 37 -0.409696 1 Xe dyy 33 0.355477 1 Xe dzz + 28 -0.215657 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 2.812327D-01 + MO Center= -1.5D-15, 5.4D-15, -5.1D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.827863 1 Xe dzz 37 -0.744032 1 Xe dyy - 35 -0.705694 1 Xe dxy 36 -0.521689 1 Xe dxz - 33 0.282531 1 Xe dzz 31 -0.253921 1 Xe dyy - 29 -0.240837 1 Xe dxy 38 -0.205346 1 Xe dyz - 30 -0.178041 1 Xe dxz - + 37 0.966181 1 Xe dyy 34 -0.837869 1 Xe dxx + 31 0.329735 1 Xe dyy 28 -0.285945 1 Xe dxx + Vector 37 Occ=0.000000D+00 E= 1.147875D+00 - MO Center= -8.6D-16, -7.7D-16, -6.3D-15, r^2= 2.8D+00 + MO Center= -1.7D-17, -9.4D-16, 1.4D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.850745 1 Xe s 34 -2.757526 1 Xe dxx 37 -2.757526 1 Xe dyy 39 -2.757526 1 Xe dzz 28 1.532446 1 Xe dxx 31 1.532446 1 Xe dyy 33 1.532446 1 Xe dzz 5 -1.363595 1 Xe s - 4 1.301886 1 Xe s 2 -0.152833 1 Xe s + 4 1.301885 1 Xe s 2 -0.152833 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.305819D+00 + MO Center= -2.9D-16, -9.0D-16, -9.1D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.074275 1 Xe py 11 0.660933 1 Xe py + 15 0.506689 1 Xe pz 12 0.311733 1 Xe pz + 8 -0.193852 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.305819D+00 + MO Center= -1.4D-15, -1.1D-15, 6.9D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.187766 1 Xe px 10 0.730756 1 Xe px + 7 -0.214332 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.425040D+00 + MO Center= 2.1D-16, -1.1D-16, -9.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.042467 1 Xe dzz 31 -0.707361 1 Xe dyy + 27 -0.417405 1 Xe dzz 28 -0.335106 1 Xe dxx + 25 0.283228 1 Xe dyy 29 0.254438 1 Xe dxy + + Vector 20 Occ=1.000000D+00 E=-2.425040D+00 + MO Center= -6.9D-16, -2.1D-16, 1.3D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.287900 1 Xe dxy 28 0.715965 1 Xe dxx + 23 -0.515676 1 Xe dxy 30 0.466544 1 Xe dxz + 31 -0.449467 1 Xe dyy 22 -0.286673 1 Xe dxx + 33 -0.266498 1 Xe dzz 32 0.190867 1 Xe dyz + 24 -0.186805 1 Xe dxz 25 0.179967 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.425040D+00 + MO Center= -4.8D-16, 5.1D-16, -4.8D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.224566 1 Xe dxy 30 -0.926203 1 Xe dxz + 32 -0.639890 1 Xe dyz 23 -0.490317 1 Xe dxy + 28 -0.446979 1 Xe dxx 31 0.395122 1 Xe dyy + 24 0.370853 1 Xe dxz 26 0.256213 1 Xe dyz + 22 0.178971 1 Xe dxx 25 -0.158207 1 Xe dyy + + Vector 22 Occ=1.000000D+00 E=-2.425040D+00 + MO Center= -9.6D-17, 1.9D-16, -2.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.491133 1 Xe dxz 24 -0.597051 1 Xe dxz + 28 -0.535056 1 Xe dxx 31 0.505894 1 Xe dyy + 29 0.417335 1 Xe dxy 22 0.214237 1 Xe dxx + 25 -0.202560 1 Xe dyy 23 -0.167101 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.425040D+00 + MO Center= 2.7D-16, -4.5D-16, 3.8D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.741663 1 Xe dyz 26 -0.697363 1 Xe dyz + 30 -0.411126 1 Xe dxz 29 0.294821 1 Xe dxy + 28 -0.224458 1 Xe dxx 31 0.216630 1 Xe dyy + 24 0.164615 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-7.525902D-01 + MO Center= 9.0D-16, -3.5D-15, -1.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.697896 1 Xe s 4 0.611963 1 Xe s + 6 -0.443933 1 Xe s 3 -0.285972 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.645468D-01 + MO Center= 5.9D-16, 2.8D-15, -1.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.670526 1 Xe pz 16 0.665233 1 Xe px + 15 0.398463 1 Xe pz 13 0.395317 1 Xe px + 12 0.179923 1 Xe pz 10 0.178503 1 Xe px + 21 0.165184 1 Xe pz 19 0.163880 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.645468D-01 + MO Center= -1.0D-14, 6.8D-15, 1.0D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.665020 1 Xe pz 16 0.661154 1 Xe px + 15 -0.395191 1 Xe pz 13 0.392894 1 Xe px + 12 -0.178445 1 Xe pz 10 0.177408 1 Xe px + 21 -0.163828 1 Xe pz 19 0.162875 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.645468D-01 + MO Center= -8.6D-16, 5.2D-16, 3.5D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.936449 1 Xe py 14 0.556488 1 Xe py + 11 0.251278 1 Xe py 20 0.230694 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.521840D-01 + MO Center= 6.1D-14, -8.1D-14, -2.4D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.924185 1 Xe s 5 1.753483 1 Xe s + 34 -1.217289 1 Xe dxx 37 -1.217289 1 Xe dyy + 39 -1.217289 1 Xe dzz 4 0.717167 1 Xe s + 28 0.648650 1 Xe dxx 31 0.648650 1 Xe dyy + 33 0.648650 1 Xe dzz 3 -0.388488 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.959612D-01 + MO Center= 8.5D-15, -3.7D-14, 1.2D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.181293 1 Xe pz 18 -1.070074 1 Xe pz + 20 -0.539082 1 Xe py 17 0.488327 1 Xe py + 15 -0.431114 1 Xe pz 19 0.330614 1 Xe px + 16 -0.299487 1 Xe px 14 0.196738 1 Xe py + 12 -0.184522 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.959612D-01 + MO Center= 4.2D-14, 6.4D-14, 1.8D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.078108 1 Xe py 17 -0.976604 1 Xe py + 19 0.743241 1 Xe px 16 -0.673264 1 Xe px + 14 -0.393457 1 Xe py 21 0.283979 1 Xe pz + 13 -0.271246 1 Xe px 18 -0.257243 1 Xe pz + 11 -0.168404 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 1.959612D-01 + MO Center= -1.8D-13, 9.7D-14, 1.5D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.064733 1 Xe px 16 -0.964488 1 Xe px + 20 -0.585185 1 Xe py 21 -0.565040 1 Xe pz + 17 0.530090 1 Xe py 18 0.511842 1 Xe pz + 13 -0.388575 1 Xe px 14 0.213564 1 Xe py + 15 0.206212 1 Xe pz 10 -0.166315 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 2.812327D-01 + MO Center= -1.2D-16, 2.0D-15, 2.6D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.794828 1 Xe dxy 29 0.612533 1 Xe dxy + 38 0.284462 1 Xe dyz 23 -0.218172 1 Xe dxy + + Vector 33 Occ=0.000000D+00 E= 2.812327D-01 + MO Center= 1.8D-15, 2.6D-15, 2.3D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.318002 1 Xe dyz 36 1.228803 1 Xe dxz + 32 0.449804 1 Xe dyz 30 0.419362 1 Xe dxz + 35 -0.239009 1 Xe dxy 26 -0.160211 1 Xe dyz + + Vector 34 Occ=0.000000D+00 E= 2.812327D-01 + MO Center= 7.0D-14, -6.6D-14, -5.9D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.338758 1 Xe dxz 38 -1.219039 1 Xe dyz + 30 0.456887 1 Xe dxz 32 -0.416030 1 Xe dyz + 24 -0.162734 1 Xe dxz 35 0.160407 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 2.812327D-01 + MO Center= 1.0D-14, 9.5D-15, 9.5D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.909431 1 Xe dxx 37 -0.908291 1 Xe dyy + 28 0.310368 1 Xe dxx 31 -0.309979 1 Xe dyy + + Vector 36 Occ=0.000000D+00 E= 2.812327D-01 + MO Center= -3.4D-15, 2.6D-15, -6.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.049467 1 Xe dzz 34 -0.523724 1 Xe dxx + 37 -0.525742 1 Xe dyy 33 0.358159 1 Xe dzz + 28 -0.178735 1 Xe dxx 31 -0.179424 1 Xe dyy + + Vector 37 Occ=0.000000D+00 E= 1.147875D+00 + MO Center= 4.3D-16, 8.7D-16, 1.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.850745 1 Xe s 34 -2.757526 1 Xe dxx + 37 -2.757526 1 Xe dyy 39 -2.757526 1 Xe dzz + 28 1.532446 1 Xe dxx 31 1.532446 1 Xe dyy + 33 1.532446 1 Xe dzz 5 -1.363595 1 Xe s + 4 1.301885 1 Xe s 2 -0.152833 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.3s wall: 14.3s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 9 7 13 + overlap 1.000 1.000 0.826 0.831 0.729 1.000 0.976 0.824 0.842 0.620 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 14 14 11 15 18 18 17 19 21 + overlap 0.800 0.691 0.674 0.711 1.000 0.743 0.630 0.733 0.863 0.788 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 22 23 24 26 27 25 28 29 30 + overlap 0.554 0.733 0.918 1.000 0.769 0.987 0.759 1.000 0.966 0.997 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 34 32 33 36 35 37 38 39 + overlap 0.964 0.626 0.855 0.709 0.992 0.992 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.54E-4 2.56E-4 2.59E-4 5.18E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.92 0.93 0.93 0.93 0.93 0.93 0.19 0.0 0.0 0.0 +dft:xcrho 45 51 55 0.13 0.14 0.14 0.13 0.14 0.14 2.62E-3 0.0 0.0 0.0 +dft:tabcd 45 51 55 0.19 0.20 0.21 0.19 0.19 0.20 3.66E-3 0.0 0.0 0.0 +dft:ebf 45 51 55 4.60E-2 4.92E-2 5.20E-2 4.78E-2 4.97E-2 5.20E-2 9.45E-4 0.0 0.0 0.0 +dft:excf 45 51 55 2.30E-2 2.60E-2 2.90E-2 2.66E-2 2.83E-2 2.96E-2 5.38E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 2.81E-3 2.81E-3 2.81E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.17E-5 4.27E-5 4.55E-5 9.11E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.61E-3 1.61E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 6.00E-3 6.00E-3 6.00E-3 5.22E-3 5.22E-3 5.22E-3 1.04E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.92 0.93 0.93 0.93 0.93 0.93 0.19 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 5.25E-3 6.00E-3 4.76E-3 4.85E-3 4.88E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.75E-3 1.30E-2 1.23E-2 1.23E-2 1.23E-2 1.23E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.1 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.30D+02 + with a timing overhead of 1.65D-04s + + + Task times cpu: 1.1s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 0.810000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F T 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -23733,12 +37538,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1991 Correlation Functional 0.810 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -23750,7 +37559,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23765,7 +37574,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -23774,18 +37583,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3PW91 (unpublished analog of B3LYP) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -23794,233 +37597,560 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 81.9 + Time prior to 1st pass: 81.9 - Time after variat. SCF: 980.8 - Time prior to 1st pass: 980.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.1295926342 -7.23D+03 1.32D-02 2.75D+00 983.3 - d= 0,ls=0.0,diis 2 -7234.1342168825 -4.62D-03 3.81D-03 2.18D-03 985.8 - d= 0,ls=0.0,diis 3 -7234.1344460684 -2.29D-04 1.42D-03 7.92D-04 988.4 - d= 0,ls=0.0,diis 4 -7234.1345554587 -1.09D-04 3.21D-05 2.79D-07 990.9 - d= 0,ls=0.0,diis 5 -7234.1345555107 -5.19D-08 2.17D-06 9.20D-10 993.4 + d= 0,ls=0.0,diis 1 -7234.1295874852 -7.23D+03 6.62D-03 6.88D-01 82.1 + 6.62D-03 6.88D-01 + d= 0,ls=0.0,diis 2 -7234.1342121062 -4.62D-03 1.91D-03 5.46D-04 82.3 + 1.91D-03 5.46D-04 + d= 0,ls=0.0,diis 3 -7234.1344461916 -2.34D-04 7.09D-04 1.98D-04 82.5 + 7.09D-04 1.98D-04 + d= 0,ls=0.0,diis 4 -7234.1345554290 -1.09D-04 1.58D-05 6.92D-08 82.7 + 1.58D-05 6.92D-08 + d= 0,ls=0.0,diis 5 -7234.1345554800 -5.10D-08 1.05D-06 2.08D-10 82.9 + 1.05D-06 2.08D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.134555510658 - One electron energy = -9931.898278327075 - Coulomb energy = 2879.506800145014 - Exchange-Corr. energy = -181.743077328598 + Total DFT energy = -7234.134555480035 + One electron energy = -9931.898248742846 + Coulomb energy = 2879.506769693038 + Exchange-Corr. energy = -181.743076430227 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000033530 - Total iterative time = 12.6s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.284626D+00 - MO Center= -1.6D-16, -2.7D-16, 6.9D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.284626D+00 + MO Center= 2.0D-16, -7.2D-16, -3.0D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.179821 1 Xe pz 12 0.725864 1 Xe pz - 9 -0.212899 1 Xe pz - - Vector 18 Occ=2.000000D+00 E=-5.284626D+00 - MO Center= 2.8D-16, -6.9D-17, -3.8D-16, r^2= 1.9D-01 + 14 1.006582 1 Xe py 11 0.619281 1 Xe py + 13 -0.608188 1 Xe px 10 -0.374176 1 Xe px + 8 -0.181638 1 Xe py 15 -0.175858 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.284626D+00 + MO Center= -3.5D-16, -1.5D-16, -1.9D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.186854 1 Xe px 10 0.730190 1 Xe px - 7 -0.214168 1 Xe px - - Vector 19 Occ=2.000000D+00 E=-2.403749D+00 - MO Center= 4.7D-16, -6.0D-17, 2.2D-17, r^2= 2.5D-01 + 15 1.172994 1 Xe pz 12 0.721663 1 Xe pz + 9 -0.211667 1 Xe pz 13 -0.164068 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.403749D+00 + MO Center= -2.2D-16, 6.3D-16, -4.2D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.831823 1 Xe dxy 23 -0.733425 1 Xe dxy - 30 -0.353477 1 Xe dxz - - Vector 20 Occ=2.000000D+00 E=-2.403749D+00 - MO Center= 2.0D-17, 2.9D-16, 3.9D-16, r^2= 2.5D-01 + 33 1.020649 1 Xe dzz 31 -0.776073 1 Xe dyy + 27 -0.408647 1 Xe dzz 25 0.310724 1 Xe dyy + 29 0.263503 1 Xe dxy 28 -0.244576 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.403749D+00 + MO Center= 1.3D-16, -2.3D-16, -2.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.861019 1 Xe dyz 26 -0.745114 1 Xe dyz - - Vector 21 Occ=2.000000D+00 E=-2.403749D+00 - MO Center= 2.4D-16, 7.2D-17, 4.7D-16, r^2= 2.5D-01 + 28 1.029854 1 Xe dxx 31 -0.700945 1 Xe dyy + 22 -0.412332 1 Xe dxx 29 0.346852 1 Xe dxy + 33 -0.328909 1 Xe dzz 25 0.280644 1 Xe dyy + 30 -0.188536 1 Xe dxz + + Vector 21 Occ=1.000000D+00 E=-2.403749D+00 + MO Center= 7.9D-17, -3.6D-17, 2.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.826570 1 Xe dxz 24 -0.731321 1 Xe dxz - 29 0.356378 1 Xe dxy - - Vector 22 Occ=2.000000D+00 E=-2.403749D+00 - MO Center= 6.7D-16, -2.9D-16, -3.5D-17, r^2= 2.5D-01 + 29 1.724388 1 Xe dxy 23 -0.690410 1 Xe dxy + 30 -0.490794 1 Xe dxz 31 0.257969 1 Xe dyy + 32 0.248385 1 Xe dyz 24 0.196504 1 Xe dxz + 28 -0.175221 1 Xe dxx + + Vector 22 Occ=1.000000D+00 E=-2.403749D+00 + MO Center= 6.0D-17, 3.4D-17, -7.5D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 -0.951278 1 Xe dyy 28 0.912929 1 Xe dxx - 25 0.380872 1 Xe dyy 22 -0.365518 1 Xe dxx - - Vector 23 Occ=2.000000D+00 E=-2.403749D+00 - MO Center= -4.0D-16, -1.5D-16, 1.7D-16, r^2= 2.5D-01 + 32 1.844335 1 Xe dyz 26 -0.738434 1 Xe dyz + 29 -0.205007 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.403749D+00 + MO Center= 2.2D-16, 3.3D-17, 1.3D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.077002 1 Xe dzz 28 -0.571562 1 Xe dxx - 31 -0.505439 1 Xe dyy 27 -0.431209 1 Xe dzz - 22 0.228842 1 Xe dxx 25 0.202368 1 Xe dyy - - Vector 24 Occ=2.000000D+00 E=-7.314681D-01 - MO Center= -6.5D-15, 2.5D-17, -1.4D-14, r^2= 1.2D+00 + 30 1.786086 1 Xe dxz 24 -0.715112 1 Xe dxz + 29 0.528206 1 Xe dxy 23 -0.211483 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-7.314680D-01 + MO Center= -3.6D-16, 7.0D-16, -5.7D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.696254 1 Xe s 4 0.610854 1 Xe s - 6 -0.438693 1 Xe s 3 -0.285613 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.441334D-01 - MO Center= -3.6D-15, -1.5D-15, -5.4D-15, r^2= 1.7D+00 + 6 -0.438694 1 Xe s 3 -0.285613 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.441333D-01 + MO Center= 1.8D-15, 4.2D-15, 5.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.926110 1 Xe py 14 0.550281 1 Xe py - 11 0.248463 1 Xe py 20 0.228418 1 Xe py - 16 0.176089 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-3.441334D-01 - MO Center= 7.3D-15, -1.3D-14, 7.8D-17, r^2= 1.7D+00 + 18 0.656336 1 Xe pz 17 0.547730 1 Xe py + 16 0.404238 1 Xe px 15 0.389985 1 Xe pz + 14 0.325453 1 Xe py 13 0.240192 1 Xe px + 12 0.176086 1 Xe pz 21 0.161880 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.441333D-01 + MO Center= -7.8D-16, 1.0D-15, -1.8D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.885521 1 Xe px 13 0.526164 1 Xe px - 18 -0.298630 1 Xe pz 10 0.237574 1 Xe px - 19 0.218407 1 Xe px 15 -0.177442 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-3.441334D-01 - MO Center= 3.1D-15, -1.8D-15, 6.5D-15, r^2= 1.7D+00 + 16 0.841541 1 Xe px 13 0.500032 1 Xe px + 18 -0.412056 1 Xe pz 15 -0.244838 1 Xe pz + 10 0.225775 1 Xe px 19 0.207560 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.441333D-01 + MO Center= -7.9D-15, -1.3D-14, 4.9D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.894151 1 Xe pz 15 0.531292 1 Xe pz - 16 0.281135 1 Xe px 12 0.239889 1 Xe pz - 21 0.220536 1 Xe pz 13 0.167046 1 Xe px - + 17 0.760246 1 Xe py 18 -0.541872 1 Xe pz + 14 0.451728 1 Xe py 15 -0.321973 1 Xe pz + 11 0.203964 1 Xe py 20 0.187509 1 Xe py + 16 -0.150307 1 Xe px + Vector 28 Occ=0.000000D+00 E= 1.751546D-01 - MO Center= -3.8D-14, -1.1D-13, -3.4D-13, r^2= 4.2D+00 + MO Center= -1.0D-13, -2.7D-13, -4.6D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.923388 1 Xe s 5 1.753978 1 Xe s + 6 4.923387 1 Xe s 5 1.753979 1 Xe s 34 -1.217004 1 Xe dxx 37 -1.217004 1 Xe dyy - 39 -1.217004 1 Xe dzz 4 0.717157 1 Xe s - 28 0.648429 1 Xe dxx 31 0.648429 1 Xe dyy - 33 0.648429 1 Xe dzz 3 -0.388641 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 2.165085D-01 - MO Center= 9.1D-15, -5.0D-14, 2.9D-14, r^2= 5.0D+00 + 39 -1.217004 1 Xe dzz 4 0.717156 1 Xe s + 28 0.648428 1 Xe dxx 31 0.648428 1 Xe dyy + 33 0.648428 1 Xe dzz 3 -0.388641 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.165087D-01 + MO Center= -3.1D-14, -8.3D-15, 4.4D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.190828 1 Xe py 17 -1.078885 1 Xe py - 21 -0.581236 1 Xe pz 18 0.526597 1 Xe pz - 14 -0.434619 1 Xe py 15 0.212135 1 Xe pz - 19 -0.198379 1 Xe px 11 -0.186012 1 Xe py - 16 0.179730 1 Xe px - - Vector 30 Occ=0.000000D+00 E= 2.165085D-01 - MO Center= 1.6D-13, 1.3D-13, 2.2D-13, r^2= 5.0D+00 + 21 1.330026 1 Xe pz 18 -1.204998 1 Xe pz + 15 -0.485423 1 Xe pz 12 -0.207756 1 Xe pz + 19 -0.155057 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 2.165087D-01 + MO Center= -8.5D-14, 1.6D-13, -4.9D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.001881 1 Xe pz 18 -0.907700 1 Xe pz - 19 0.658116 1 Xe px 16 -0.596250 1 Xe px - 20 0.598647 1 Xe py 17 -0.542372 1 Xe py - 15 -0.365659 1 Xe pz 13 -0.240194 1 Xe px - 14 -0.218490 1 Xe py 12 -0.156498 1 Xe pz - - Vector 31 Occ=0.000000D+00 E= 2.165085D-01 - MO Center= -1.4D-13, 2.0D-14, 7.8D-14, r^2= 5.0D+00 + 20 1.202410 1 Xe py 17 -1.089378 1 Xe py + 19 -0.590591 1 Xe px 16 0.535073 1 Xe px + 14 -0.438846 1 Xe py 13 0.215549 1 Xe px + 11 -0.187822 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 2.165087D-01 + MO Center= 2.3D-13, 1.0D-13, 1.7D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.150127 1 Xe px 16 -1.042009 1 Xe px - 21 -0.673543 1 Xe pz 18 0.610227 1 Xe pz - 13 -0.419764 1 Xe px 15 0.245824 1 Xe pz - 10 -0.179655 1 Xe px - - Vector 32 Occ=0.000000D+00 E= 3.005638D-01 - MO Center= -3.0D-15, -1.4D-15, -8.4D-16, r^2= 1.9D+00 + 19 1.192653 1 Xe px 16 -1.080538 1 Xe px + 20 0.589256 1 Xe py 17 -0.533863 1 Xe py + 13 -0.435285 1 Xe px 14 -0.215062 1 Xe py + 10 -0.186298 1 Xe px 21 0.160054 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 3.005639D-01 + MO Center= 1.1D-14, 1.3D-14, -5.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.426160 1 Xe dxz 38 0.970431 1 Xe dyz - 30 0.486586 1 Xe dxz 32 0.331097 1 Xe dyz - 34 0.302915 1 Xe dxx 35 0.230908 1 Xe dxy - 24 -0.173299 1 Xe dxz 37 -0.153576 1 Xe dyy - - Vector 33 Occ=0.000000D+00 E= 3.005638D-01 - MO Center= -7.9D-15, 2.5D-14, 3.6D-14, r^2= 1.9D+00 + 35 1.809241 1 Xe dxy 29 0.617288 1 Xe dxy + 23 -0.219849 1 Xe dxy 38 -0.163422 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 3.005639D-01 + MO Center= -1.6D-15, 4.8D-15, -1.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.085024 1 Xe dxy 39 0.742387 1 Xe dzz - 34 -0.672684 1 Xe dxx 29 0.370195 1 Xe dxy - 38 0.330675 1 Xe dyz 33 0.253292 1 Xe dzz - 28 -0.229510 1 Xe dxx - - Vector 34 Occ=0.000000D+00 E= 3.005638D-01 - MO Center= 3.7D-15, 4.7D-15, -9.4D-15, r^2= 1.9D+00 + 38 1.626211 1 Xe dyz 36 -0.793027 1 Xe dxz + 32 0.554841 1 Xe dyz 30 -0.270570 1 Xe dxz + 26 -0.197608 1 Xe dyz 35 0.175327 1 Xe dxy + + Vector 34 Occ=0.000000D+00 E= 3.005639D-01 + MO Center= -1.0D-14, -5.5D-15, 1.5D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.421784 1 Xe dxy 39 -0.605409 1 Xe dzz - 29 0.485093 1 Xe dxy 34 0.385448 1 Xe dxx - 36 -0.294270 1 Xe dxz 38 -0.263183 1 Xe dyz - 37 0.219961 1 Xe dyy 33 -0.206557 1 Xe dzz - 23 -0.172767 1 Xe dxy - - Vector 35 Occ=0.000000D+00 E= 3.005638D-01 - MO Center= 1.0D-14, -3.9D-15, 1.6D-15, r^2= 1.9D+00 + 36 1.633027 1 Xe dxz 38 0.794525 1 Xe dyz + 30 0.557166 1 Xe dxz 32 0.271081 1 Xe dyz + 24 -0.198436 1 Xe dxz + + Vector 35 Occ=0.000000D+00 E= 3.005639D-01 + MO Center= -6.7D-15, 1.2D-15, -6.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.957550 1 Xe dyy 38 0.688347 1 Xe dyz - 34 -0.555922 1 Xe dxx 39 -0.401628 1 Xe dzz - 31 0.326703 1 Xe dyy 32 0.234854 1 Xe dyz - 35 -0.224734 1 Xe dxy 28 -0.189673 1 Xe dxx - - Vector 36 Occ=0.000000D+00 E= 3.005638D-01 - MO Center= 1.1D-15, -2.2D-15, 1.8D-15, r^2= 1.9D+00 + 39 0.991925 1 Xe dzz 34 -0.791977 1 Xe dxx + 33 0.338431 1 Xe dzz 28 -0.270211 1 Xe dxx + 37 -0.199948 1 Xe dyy + + Vector 36 Occ=0.000000D+00 E= 3.005639D-01 + MO Center= 6.3D-15, 7.3D-15, -2.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.307711 1 Xe dyz 36 -1.085201 1 Xe dxz - 32 0.446173 1 Xe dyz 30 -0.370255 1 Xe dxz - 37 -0.328171 1 Xe dyy 34 0.315507 1 Xe dxx - 26 -0.158906 1 Xe dyz - - Vector 37 Occ=0.000000D+00 E= 1.168465D+00 - MO Center= -4.7D-16, 8.3D-16, 2.5D-16, r^2= 2.8D+00 + 37 1.029437 1 Xe dyy 34 -0.688602 1 Xe dxx + 31 0.351230 1 Xe dyy 39 -0.340835 1 Xe dzz + 28 -0.234942 1 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.168466D+00 + MO Center= 7.5D-16, 1.3D-15, 2.3D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.852743 1 Xe s 34 -2.758228 1 Xe dxx 37 -2.758228 1 Xe dyy 39 -2.758228 1 Xe dzz 28 1.534561 1 Xe dxx 31 1.534561 1 Xe dyy - 33 1.534561 1 Xe dzz 5 -1.365882 1 Xe s + 33 1.534561 1 Xe dzz 5 -1.365881 1 Xe s 4 1.304904 1 Xe s 2 -0.152918 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.284626D+00 + MO Center= -2.8D-16, -1.5D-16, -4.2D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.131575 1 Xe px 10 0.696181 1 Xe px + 14 -0.289091 1 Xe py 15 0.223587 1 Xe pz + 7 -0.204192 1 Xe px 11 -0.177858 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.284626D+00 + MO Center= -4.7D-17, -8.6D-18, 3.9D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.115281 1 Xe pz 12 0.686157 1 Xe pz + 13 -0.294235 1 Xe px 14 -0.289135 1 Xe py + 9 -0.201252 1 Xe pz 10 -0.181023 1 Xe px + 11 -0.177885 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.403749D+00 + MO Center= -3.3D-16, -2.4D-16, 6.7D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.915191 1 Xe dxy 33 -0.919433 1 Xe dzz + 28 0.605626 1 Xe dxx 23 -0.366424 1 Xe dxy + 27 0.368122 1 Xe dzz 31 0.313807 1 Xe dyy + 22 -0.242480 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.403749D+00 + MO Center= 2.6D-16, 1.6D-16, 2.2D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.598407 1 Xe dxy 23 -0.639970 1 Xe dxy + 33 0.493127 1 Xe dzz 28 -0.452093 1 Xe dxx + 27 -0.197438 1 Xe dzz 22 0.181009 1 Xe dxx + 32 -0.165766 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.403749D+00 + MO Center= -4.1D-17, 7.9D-16, 1.6D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.020605 1 Xe dyy 28 -0.751677 1 Xe dxx + 25 -0.408629 1 Xe dyy 22 0.300956 1 Xe dxx + 33 -0.268928 1 Xe dzz 30 0.236939 1 Xe dxz + 29 -0.197173 1 Xe dxy 32 0.176959 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.403749D+00 + MO Center= 1.2D-16, -1.5D-16, 2.7D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.587779 1 Xe dyz 30 -0.963166 1 Xe dxz + 26 -0.635714 1 Xe dyz 24 0.385632 1 Xe dxz + 29 0.186804 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.403749D+00 + MO Center= 1.2D-16, 1.1D-17, 1.7D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.577872 1 Xe dxz 32 0.941454 1 Xe dyz + 24 -0.631748 1 Xe dxz 26 -0.376939 1 Xe dyz + 28 0.158745 1 Xe dxx + + Vector 24 Occ=1.000000D+00 E=-7.314680D-01 + MO Center= 9.6D-16, 1.6D-15, -5.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.696254 1 Xe s 4 0.610854 1 Xe s + 6 -0.438694 1 Xe s 3 -0.285613 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.441333D-01 + MO Center= -5.4D-16, 3.3D-15, -2.1D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.728034 1 Xe pz 16 0.558877 1 Xe px + 15 0.432587 1 Xe pz 13 0.332076 1 Xe px + 17 -0.227632 1 Xe py 12 0.195322 1 Xe pz + 21 0.179564 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.441333D-01 + MO Center= -3.5D-15, -3.4D-15, -5.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.883368 1 Xe py 14 0.524885 1 Xe py + 16 0.336965 1 Xe px 11 0.236996 1 Xe py + 20 0.217876 1 Xe py 13 0.200220 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.441333D-01 + MO Center= -3.7D-15, 1.4D-15, 8.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.684327 1 Xe px 18 -0.603201 1 Xe pz + 13 0.406618 1 Xe px 15 -0.358414 1 Xe pz + 17 -0.249071 1 Xe py 10 0.183596 1 Xe px + 19 0.168784 1 Xe px 12 -0.161831 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 1.751546D-01 + MO Center= -3.2D-14, 2.3D-14, -4.4D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.923387 1 Xe s 5 1.753979 1 Xe s + 34 -1.217004 1 Xe dxx 37 -1.217004 1 Xe dyy + 39 -1.217004 1 Xe dzz 4 0.717156 1 Xe s + 28 0.648428 1 Xe dxx 31 0.648428 1 Xe dyy + 33 0.648428 1 Xe dzz 3 -0.388641 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.165087D-01 + MO Center= 1.7D-14, -3.1D-14, 1.5D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.080323 1 Xe py 17 -0.978768 1 Xe py + 19 -0.714125 1 Xe px 16 0.646994 1 Xe px + 14 -0.394288 1 Xe py 21 -0.343787 1 Xe pz + 18 0.311470 1 Xe pz 13 0.260636 1 Xe px + 11 -0.168751 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 2.165087D-01 + MO Center= 2.3D-15, 1.7D-14, 2.8D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.260913 1 Xe pz 18 -1.142381 1 Xe pz + 15 -0.460198 1 Xe pz 20 0.447690 1 Xe py + 17 -0.405605 1 Xe py 12 -0.196960 1 Xe pz + 14 -0.163394 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 2.165087D-01 + MO Center= 3.5D-14, 2.4D-14, -8.7D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.131527 1 Xe px 16 -1.025158 1 Xe px + 20 0.654017 1 Xe py 17 -0.592536 1 Xe py + 13 -0.412976 1 Xe px 21 -0.295248 1 Xe pz + 18 0.267493 1 Xe pz 14 -0.238698 1 Xe py + 10 -0.176749 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 3.005639D-01 + MO Center= 8.1D-16, -1.2D-14, 2.0D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.558504 1 Xe dxy 38 0.663210 1 Xe dyz + 36 -0.659567 1 Xe dxz 29 0.531740 1 Xe dxy + 32 0.226278 1 Xe dyz 30 -0.225035 1 Xe dxz + 23 -0.189381 1 Xe dxy + + Vector 33 Occ=0.000000D+00 E= 3.005639D-01 + MO Center= 9.4D-16, -4.3D-15, 3.0D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.300253 1 Xe dyz 35 -0.922820 1 Xe dxy + 36 -0.872906 1 Xe dxz 32 0.443628 1 Xe dyz + 29 -0.314853 1 Xe dxy 30 -0.297823 1 Xe dxz + 26 -0.157999 1 Xe dyz + + Vector 34 Occ=0.000000D+00 E= 3.005639D-01 + MO Center= -4.6D-15, -3.2D-15, 1.8D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.451543 1 Xe dxz 38 1.083352 1 Xe dyz + 30 0.495246 1 Xe dxz 32 0.369625 1 Xe dyz + 24 -0.176383 1 Xe dxz 35 0.153339 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 3.005639D-01 + MO Center= -4.4D-15, -2.7D-14, -9.6D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.992790 1 Xe dzz 37 -0.790864 1 Xe dyy + 33 0.338726 1 Xe dzz 31 -0.269832 1 Xe dyy + 34 -0.201927 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 3.005639D-01 + MO Center= -9.6D-15, 1.1D-14, -1.8D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.029857 1 Xe dxx 37 -0.689810 1 Xe dyy + 28 0.351373 1 Xe dxx 39 -0.340046 1 Xe dzz + 31 -0.235354 1 Xe dyy + + Vector 37 Occ=0.000000D+00 E= 1.168466D+00 + MO Center= 3.9D-16, -4.3D-16, 1.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.852743 1 Xe s 34 -2.758228 1 Xe dxx + 37 -2.758228 1 Xe dyy 39 -2.758228 1 Xe dzz + 28 1.534561 1 Xe dxx 31 1.534561 1 Xe dyy + 33 1.534561 1 Xe dzz 5 -1.365881 1 Xe s + 4 1.304904 1 Xe s 2 -0.152918 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.5s wall: 14.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 9 7 11 + overlap 1.000 1.000 0.863 0.869 0.794 1.000 0.610 0.814 0.764 0.635 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 10 14 13 15 17 17 18 19 21 + overlap 0.811 0.802 0.996 0.854 1.000 0.693 0.720 0.938 0.697 0.841 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 22 23 24 26 27 25 28 30 29 + overlap 0.787 0.792 0.814 1.000 0.706 0.957 0.729 1.000 0.916 0.963 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.940 0.808 0.800 0.978 0.788 0.789 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.56E-4 2.57E-4 2.58E-4 5.16E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.93 0.93 0.94 0.94 0.94 0.94 0.19 0.0 0.0 0.0 +dft:xcrho 45 52 55 0.13 0.14 0.14 0.13 0.14 0.14 2.57E-3 0.0 0.0 0.0 +dft:tabcd 45 52 55 0.19 0.19 0.20 0.19 0.19 0.20 3.68E-3 0.0 0.0 0.0 +dft:ebf 45 52 55 4.60E-2 5.02E-2 5.30E-2 4.86E-2 4.96E-2 5.17E-2 9.39E-4 0.0 0.0 0.0 +dft:excf 45 52 55 3.80E-2 4.30E-2 4.80E-2 4.01E-2 4.24E-2 4.42E-2 8.03E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 2.81E-3 2.82E-3 2.82E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.17E-5 4.30E-5 4.70E-5 9.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 1.61E-3 1.61E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 4.50E-3 5.00E-3 5.12E-3 5.12E-3 5.13E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.93 0.94 0.94 0.94 0.94 0.94 0.19 0.0 0.0 0.0 +dft:dgemm 76 76 76 6.00E-3 6.00E-3 6.00E-3 4.79E-3 4.88E-3 4.91E-3 6.46E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.05E-2 1.30E-2 1.23E-2 1.23E-2 1.23E-2 1.23E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.34D-04s + + + Task times cpu: 1.2s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.194300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F T 0.000000 0.000000 + 5 F F T T F 0.000000 1.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 T T F F F 1.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -24038,12 +38168,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Becke 1997 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -24055,7 +38187,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -24070,7 +38202,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -24079,18 +38211,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.19430000 Hartree-Fock Exchange - 1.00000000 B97 (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -24099,228 +38225,551 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 83.1 + Time prior to 1st pass: 83.1 - Time after variat. SCF: 995.3 - Time prior to 1st pass: 995.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.8600191809 -7.23D+03 1.32D-02 3.09D+00 997.9 - d= 0,ls=0.0,diis 2 -7233.8648045325 -4.79D-03 3.68D-03 1.99D-03 1000.5 - d= 0,ls=0.0,diis 3 -7233.8650022591 -1.98D-04 1.41D-03 7.42D-04 1003.1 - d= 0,ls=0.0,diis 4 -7233.8651073535 -1.05D-04 2.83D-05 1.91D-07 1005.8 - d= 0,ls=0.0,diis 5 -7233.8651073896 -3.61D-08 2.50D-06 1.30D-09 1008.4 + d= 0,ls=0.0,diis 1 -7233.8600187949 -7.23D+03 6.58D-03 7.74D-01 83.3 + 6.58D-03 7.74D-01 + d= 0,ls=0.0,diis 2 -7233.8648041718 -4.79D-03 1.84D-03 4.98D-04 83.5 + 1.84D-03 4.98D-04 + d= 0,ls=0.0,diis 3 -7233.8650022673 -1.98D-04 7.03D-04 1.85D-04 83.7 + 7.03D-04 1.85D-04 + d= 0,ls=0.0,diis 4 -7233.8651073491 -1.05D-04 1.41D-05 4.77D-08 83.9 + 1.41D-05 4.77D-08 + d= 0,ls=0.0,diis 5 -7233.8651073851 -3.60D-08 1.25D-06 3.22D-10 84.1 + 1.25D-06 3.22D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7233.865107389627 - One electron energy = -9931.756320962557 - Coulomb energy = 2879.359394684464 - Exchange-Corr. energy = -181.468181111534 + Total DFT energy = -7233.865107385118 + One electron energy = -9931.756318261669 + Coulomb energy = 2879.359391906887 + Exchange-Corr. energy = -181.468181030336 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000034120 - Total iterative time = 13.1s + Total iterative time = 1.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.272710D+00 - MO Center= -4.3D-16, 5.3D-16, 1.1D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.272710D+00 + MO Center= -9.6D-16, -1.4D-16, 4.6D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.087561 1 Xe px 10 0.669257 1 Xe px - 15 0.480755 1 Xe pz 12 0.295844 1 Xe pz - 7 -0.196344 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-5.272710D+00 - MO Center= 4.4D-16, 9.3D-16, 4.0D-16, r^2= 1.9D-01 + 13 1.140507 1 Xe px 10 0.701838 1 Xe px + 15 0.336194 1 Xe pz 7 -0.205903 1 Xe px + 12 0.206885 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.272710D+00 + MO Center= -7.4D-16, -4.2D-16, 3.1D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.139923 1 Xe py 11 0.701479 1 Xe py - 15 0.306989 1 Xe pz 8 -0.205798 1 Xe py - 12 0.188913 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.397346D+00 - MO Center= 2.4D-17, 1.9D-16, -3.6D-16, r^2= 2.5D-01 + 14 1.102499 1 Xe py 11 0.678449 1 Xe py + 15 -0.423685 1 Xe pz 12 -0.260725 1 Xe pz + 8 -0.199041 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.397346D+00 + MO Center= 2.8D-16, 3.6D-16, 7.0D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.854858 1 Xe dyz 26 -0.742560 1 Xe dyz - 30 0.208548 1 Xe dxz - - Vector 20 Occ=2.000000D+00 E=-2.397346D+00 - MO Center= -4.0D-16, -6.0D-16, 8.6D-18, r^2= 2.5D-01 + 33 1.065253 1 Xe dzz 31 -0.668134 1 Xe dyy + 27 -0.426455 1 Xe dzz 28 -0.397118 1 Xe dxx + 25 0.267476 1 Xe dyy 22 0.158979 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.397346D+00 + MO Center= 8.7D-16, -3.6D-16, -6.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.865912 1 Xe dxy 23 -0.746985 1 Xe dxy - - Vector 21 Occ=2.000000D+00 E=-2.397346D+00 - MO Center= 1.6D-16, -5.3D-16, 3.2D-17, r^2= 2.5D-01 + 29 0.966721 1 Xe dxy 28 0.855546 1 Xe dxx + 31 -0.718826 1 Xe dyy 23 -0.387010 1 Xe dxy + 22 -0.342503 1 Xe dxx 25 0.287769 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.397346D+00 + MO Center= 3.6D-16, -4.3D-16, -4.0D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.071588 1 Xe dxx 31 -0.631986 1 Xe dyy - 33 -0.439602 1 Xe dzz 22 -0.428991 1 Xe dxx - 25 0.253005 1 Xe dyy 27 0.175987 1 Xe dzz - - Vector 22 Occ=2.000000D+00 E=-2.397346D+00 - MO Center= -1.7D-16, 1.2D-17, -5.1D-16, r^2= 2.5D-01 + 29 1.584910 1 Xe dxy 23 -0.634491 1 Xe dxy + 28 -0.514279 1 Xe dxx 31 0.429843 1 Xe dyy + 32 -0.224245 1 Xe dyz 22 0.205882 1 Xe dxx + 25 -0.172080 1 Xe dyy + + Vector 22 Occ=1.000000D+00 E=-2.397346D+00 + MO Center= 2.9D-16, 4.1D-16, -3.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.844615 1 Xe dxz 24 -0.738459 1 Xe dxz - 32 -0.209208 1 Xe dyz - - Vector 23 Occ=2.000000D+00 E=-2.397346D+00 - MO Center= 7.2D-17, -2.3D-17, 2.4D-16, r^2= 2.5D-01 + 32 1.527721 1 Xe dyz 30 1.062372 1 Xe dxz + 26 -0.611596 1 Xe dyz 24 -0.425302 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.397346D+00 + MO Center= -9.6D-17, 7.9D-17, 9.8D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.978012 1 Xe dzz 31 -0.869702 1 Xe dyy - 27 -0.391530 1 Xe dzz 25 0.348170 1 Xe dyy - 30 0.187900 1 Xe dxz - - Vector 24 Occ=2.000000D+00 E=-7.255726D-01 - MO Center= 3.8D-15, 1.6D-16, 2.4D-15, r^2= 1.2D+00 + 30 1.525315 1 Xe dxz 32 -1.047828 1 Xe dyz + 24 -0.610633 1 Xe dxz 26 0.419479 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-7.255725D-01 + MO Center= -7.7D-15, -3.2D-15, 3.0D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.697686 1 Xe s 4 0.608444 1 Xe s 6 -0.437251 1 Xe s 3 -0.285433 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.392170D-01 - MO Center= -3.6D-15, 7.4D-16, -2.0D-15, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.392170D-01 + MO Center= -3.4D-15, 3.5D-16, 4.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.942621 1 Xe px 13 0.560481 1 Xe px - 10 0.253150 1 Xe px 19 0.234988 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-3.392170D-01 - MO Center= -6.0D-16, -3.3D-15, -1.4D-15, r^2= 1.7D+00 + 18 0.939833 1 Xe pz 15 0.558824 1 Xe pz + 12 0.252402 1 Xe pz 21 0.234293 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.392170D-01 + MO Center= 1.3D-15, -5.1D-15, -2.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.937311 1 Xe pz 15 0.557324 1 Xe pz - 12 0.251724 1 Xe pz 21 0.233665 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-3.392170D-01 - MO Center= -2.0D-14, -2.3D-15, 2.5D-14, r^2= 1.7D+00 + 16 0.797088 1 Xe px 17 -0.501833 1 Xe py + 13 0.473948 1 Xe px 14 -0.298390 1 Xe py + 10 0.214066 1 Xe px 19 0.198708 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.392170D-01 + MO Center= 2.5D-16, 2.3D-15, 5.1D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.937585 1 Xe py 14 0.557487 1 Xe py - 11 0.251798 1 Xe py 20 0.233733 1 Xe py - - Vector 28 Occ=0.000000D+00 E= 1.752613D-01 - MO Center= 2.0D-13, 9.0D-13, 1.3D-13, r^2= 4.2D+00 + 17 0.798995 1 Xe py 16 0.498396 1 Xe px + 14 0.475081 1 Xe py 13 0.296346 1 Xe px + 11 0.214578 1 Xe py 20 0.199183 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.752614D-01 + MO Center= -2.9D-13, -3.3D-13, -1.2D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.961516 1 Xe s 5 1.740537 1 Xe s + 6 4.961516 1 Xe s 5 1.740538 1 Xe s 34 -1.235493 1 Xe dxx 37 -1.235493 1 Xe dyy - 39 -1.235493 1 Xe dzz 4 0.737437 1 Xe s + 39 -1.235493 1 Xe dzz 4 0.737436 1 Xe s 28 0.664506 1 Xe dxx 31 0.664506 1 Xe dyy 33 0.664506 1 Xe dzz 3 -0.388444 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 2.138751D-01 - MO Center= -4.9D-13, -1.9D-13, -4.2D-14, r^2= 5.0D+00 + + Vector 29 Occ=0.000000D+00 E= 2.138752D-01 + MO Center= 2.1D-13, 3.6D-13, 1.4D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.236523 1 Xe px 16 -1.121912 1 Xe px - 20 0.482330 1 Xe py 13 -0.452217 1 Xe px - 17 -0.437624 1 Xe py 10 -0.193610 1 Xe px - 21 0.180761 1 Xe pz 14 -0.176396 1 Xe py - 18 -0.164007 1 Xe pz - - Vector 30 Occ=0.000000D+00 E= 2.138751D-01 - MO Center= -1.2D-14, -1.4D-14, 2.5D-14, r^2= 5.0D+00 + 20 1.098637 1 Xe py 17 -0.996807 1 Xe py + 19 0.622913 1 Xe px 16 -0.565177 1 Xe px + 21 0.446409 1 Xe pz 18 -0.405032 1 Xe pz + 14 -0.401790 1 Xe py 13 -0.227810 1 Xe px + 11 -0.172020 1 Xe py 15 -0.163259 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.138752D-01 + MO Center= 2.5D-14, 7.6D-15, -4.4D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.317343 1 Xe pz 18 -1.195242 1 Xe pz - 15 -0.481775 1 Xe pz 20 -0.217493 1 Xe py - 12 -0.206265 1 Xe pz 17 0.197335 1 Xe py - - Vector 31 Occ=0.000000D+00 E= 2.138751D-01 - MO Center= 3.0D-13, -6.9D-13, -9.6D-14, r^2= 5.0D+00 + 21 1.212021 1 Xe pz 18 -1.099682 1 Xe pz + 19 -0.538845 1 Xe px 16 0.488901 1 Xe px + 15 -0.443257 1 Xe pz 13 0.197065 1 Xe px + 12 -0.189774 1 Xe pz 20 -0.186962 1 Xe py + 17 0.169633 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 2.138752D-01 + MO Center= 5.8D-14, -4.1D-14, 1.6D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.230593 1 Xe py 17 -1.116533 1 Xe py - 19 -0.503695 1 Xe px 16 0.457009 1 Xe px - 14 -0.450049 1 Xe py 11 -0.192682 1 Xe py - 13 0.184210 1 Xe px 21 0.161976 1 Xe pz - + 19 1.056376 1 Xe px 16 -0.958463 1 Xe px + 20 -0.743201 1 Xe py 17 0.674315 1 Xe py + 13 -0.386335 1 Xe px 21 0.355004 1 Xe pz + 18 -0.322100 1 Xe pz 14 0.271801 1 Xe py + 10 -0.165403 1 Xe px + Vector 32 Occ=0.000000D+00 E= 3.038895D-01 - MO Center= -1.3D-15, 3.6D-15, -1.1D-15, r^2= 1.9D+00 + MO Center= -3.0D-15, -5.5D-16, 4.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.448652 1 Xe dyz 36 -0.927826 1 Xe dxz - 35 0.570197 1 Xe dxy 32 0.494050 1 Xe dyz - 30 -0.316427 1 Xe dxz 29 0.194461 1 Xe dxy - 26 -0.175937 1 Xe dyz - + 38 1.504730 1 Xe dyz 35 -0.902368 1 Xe dxy + 32 0.513175 1 Xe dyz 36 -0.475190 1 Xe dxz + 29 -0.307744 1 Xe dxy 26 -0.182748 1 Xe dyz + 30 -0.162059 1 Xe dxz + Vector 33 Occ=0.000000D+00 E= 3.038895D-01 - MO Center= 3.1D-14, 3.0D-14, -4.2D-14, r^2= 1.9D+00 + MO Center= 2.7D-15, 6.5D-15, 1.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.128653 1 Xe dxz 38 1.073439 1 Xe dyz - 35 -0.922032 1 Xe dxy 30 0.384917 1 Xe dxz - 32 0.366087 1 Xe dyz 29 -0.314451 1 Xe dxy - + 35 1.542449 1 Xe dxy 38 0.956598 1 Xe dyz + 29 0.526038 1 Xe dxy 32 0.326239 1 Xe dyz + 23 -0.187329 1 Xe dxy + Vector 34 Occ=0.000000D+00 E= 3.038895D-01 - MO Center= 4.6D-15, -2.0D-14, -1.8D-15, r^2= 1.9D+00 + MO Center= 4.1D-15, -7.3D-16, 1.1D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 -0.912910 1 Xe dyy 34 0.892668 1 Xe dxx - 31 -0.311340 1 Xe dyy 28 0.304436 1 Xe dxx - + 36 1.751702 1 Xe dxz 30 0.597402 1 Xe dxz + 38 0.353524 1 Xe dyz 35 -0.332941 1 Xe dxy + 24 -0.212742 1 Xe dxz + Vector 35 Occ=0.000000D+00 E= 3.038895D-01 - MO Center= 3.9D-15, 1.5D-16, 4.3D-15, r^2= 1.9D+00 + MO Center= 2.2D-15, 2.9D-16, -1.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.969072 1 Xe dzz 35 0.549617 1 Xe dxy - 37 -0.489987 1 Xe dyy 34 -0.479085 1 Xe dxx - 36 0.417101 1 Xe dxz 33 0.330493 1 Xe dzz - 29 0.187442 1 Xe dxy 31 -0.167106 1 Xe dyy - 28 -0.163388 1 Xe dxx - + 34 0.990204 1 Xe dxx 39 -0.796255 1 Xe dzz + 28 0.337700 1 Xe dxx 33 -0.271555 1 Xe dzz + 37 -0.193950 1 Xe dyy + Vector 36 Occ=0.000000D+00 E= 3.038895D-01 - MO Center= -7.5D-15, -2.6D-16, 3.6D-16, r^2= 1.9D+00 + MO Center= 5.7D-17, 3.8D-15, -1.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.350551 1 Xe dxy 36 0.986497 1 Xe dxz - 29 0.460593 1 Xe dxy 39 -0.391751 1 Xe dzz - 30 0.336436 1 Xe dxz 34 0.269498 1 Xe dxx - 23 -0.164023 1 Xe dxy 38 0.158220 1 Xe dyz - + 37 1.031407 1 Xe dyy 39 -0.683670 1 Xe dzz + 31 0.351752 1 Xe dyy 34 -0.347737 1 Xe dxx + 33 -0.233159 1 Xe dzz + Vector 37 Occ=0.000000D+00 E= 1.170457D+00 - MO Center= -7.3D-16, -3.6D-15, 8.8D-17, r^2= 2.8D+00 + MO Center= 9.4D-16, 1.0D-15, 1.3D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.821413 1 Xe s 34 -2.749706 1 Xe dxx 37 -2.749706 1 Xe dyy 39 -2.749706 1 Xe dzz - 28 1.526567 1 Xe dxx 31 1.526567 1 Xe dyy - 33 1.526567 1 Xe dzz 5 -1.373463 1 Xe s - 4 1.293078 1 Xe s 2 -0.153054 1 Xe s + 28 1.526566 1 Xe dxx 31 1.526566 1 Xe dyy + 33 1.526566 1 Xe dzz 5 -1.373462 1 Xe s + 4 1.293077 1 Xe s 2 -0.153054 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.272710D+00 + MO Center= 1.9D-16, 2.9D-17, 6.7D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.180840 1 Xe px 10 0.726658 1 Xe px + 7 -0.213185 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.272710D+00 + MO Center= -1.0D-16, -4.4D-16, 2.7D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.176083 1 Xe py 11 0.723731 1 Xe py + 8 -0.212326 1 Xe py 15 0.172008 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.397346D+00 + MO Center= 1.0D-16, 1.6D-16, 3.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.066728 1 Xe dzz 28 -0.538874 1 Xe dxx + 31 -0.527855 1 Xe dyy 27 -0.427046 1 Xe dzz + 22 0.215729 1 Xe dxx 25 0.211317 1 Xe dyy + 30 0.201005 1 Xe dxz + + Vector 20 Occ=1.000000D+00 E=-2.397346D+00 + MO Center= 4.8D-17, 2.1D-16, -1.7D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.163042 1 Xe dxy 28 -0.744096 1 Xe dxx + 31 0.697216 1 Xe dyy 23 -0.465603 1 Xe dxy + 22 0.297886 1 Xe dxx 25 -0.279118 1 Xe dyy + 30 -0.216663 1 Xe dxz + + Vector 21 Occ=1.000000D+00 E=-2.397346D+00 + MO Center= 1.7D-17, 1.4D-16, -2.5D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.438609 1 Xe dxy 31 -0.614842 1 Xe dyy + 23 -0.575921 1 Xe dxy 28 0.563448 1 Xe dxx + 25 0.246141 1 Xe dyy 22 -0.225566 1 Xe dxx + + Vector 22 Occ=1.000000D+00 E=-2.397346D+00 + MO Center= 1.3D-16, 4.5D-16, -4.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.789828 1 Xe dyz 26 -0.716526 1 Xe dyz + 30 0.482291 1 Xe dxz 24 -0.193077 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.397346D+00 + MO Center= 2.1D-16, -1.0D-16, -5.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.776309 1 Xe dxz 24 -0.711114 1 Xe dxz + 32 -0.500656 1 Xe dyz 29 0.227756 1 Xe dxy + 26 0.200429 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-7.255725D-01 + MO Center= -4.8D-15, -7.7D-16, 1.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.697686 1 Xe s 4 0.608444 1 Xe s + 6 -0.437251 1 Xe s 3 -0.285433 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.392170D-01 + MO Center= -1.3D-15, -7.5D-15, -4.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.670116 1 Xe px 18 -0.660089 1 Xe pz + 13 0.398450 1 Xe px 15 -0.392488 1 Xe pz + 10 0.179966 1 Xe px 12 -0.177273 1 Xe pz + 19 0.167055 1 Xe px 21 -0.164555 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.392170D-01 + MO Center= -2.6D-15, 1.7D-16, -4.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.653491 1 Xe pz 16 0.608672 1 Xe px + 15 0.388565 1 Xe pz 13 0.361916 1 Xe px + 17 -0.305218 1 Xe py 14 -0.181482 1 Xe py + 12 0.175502 1 Xe pz 10 0.163465 1 Xe px + 21 0.162911 1 Xe pz 19 0.151737 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.392170D-01 + MO Center= -5.0D-15, 3.6D-15, 4.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.889727 1 Xe py 14 0.529031 1 Xe py + 16 0.266747 1 Xe px 11 0.238945 1 Xe py + 20 0.221802 1 Xe py 18 0.167101 1 Xe pz + 13 0.158607 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.752614D-01 + MO Center= 5.3D-14, -6.8D-14, 9.8D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.961516 1 Xe s 5 1.740538 1 Xe s + 34 -1.235493 1 Xe dxx 37 -1.235493 1 Xe dyy + 39 -1.235493 1 Xe dzz 4 0.737436 1 Xe s + 28 0.664506 1 Xe dxx 31 0.664506 1 Xe dyy + 33 0.664506 1 Xe dzz 3 -0.388444 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.138752D-01 + MO Center= 5.9D-15, -3.0D-15, -9.9D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.337455 1 Xe pz 18 -1.213490 1 Xe pz + 15 -0.489130 1 Xe pz 12 -0.209414 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.138752D-01 + MO Center= -6.4D-14, 1.5D-15, -6.0D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.336930 1 Xe px 16 -1.213013 1 Xe px + 13 -0.488938 1 Xe px 10 -0.209331 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.138752D-01 + MO Center= 1.9D-14, 6.4D-14, -1.1D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.338375 1 Xe py 17 -1.214324 1 Xe py + 14 -0.489466 1 Xe py 11 -0.209558 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.038895D-01 + MO Center= -3.4D-15, -5.5D-15, 1.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.233310 1 Xe dxy 38 1.103476 1 Xe dyz + 36 -0.751952 1 Xe dxz 29 0.420609 1 Xe dxy + 32 0.376331 1 Xe dyz 30 -0.256447 1 Xe dxz + + Vector 33 Occ=0.000000D+00 E= 3.038895D-01 + MO Center= -8.4D-15, 9.8D-15, 1.2D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.250920 1 Xe dxy 36 1.176146 1 Xe dxz + 38 -0.596496 1 Xe dyz 29 0.426615 1 Xe dxy + 30 0.401114 1 Xe dxz 32 -0.203430 1 Xe dyz + 23 -0.151923 1 Xe dxy + + Vector 34 Occ=0.000000D+00 E= 3.038895D-01 + MO Center= -8.7D-17, 5.5D-15, 5.6D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.315301 1 Xe dyz 36 1.164179 1 Xe dxz + 35 -0.467050 1 Xe dxy 32 0.448572 1 Xe dyz + 30 0.397033 1 Xe dxz 26 -0.159742 1 Xe dyz + 29 -0.159283 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 3.038895D-01 + MO Center= 1.2D-14, -1.7D-16, 8.7D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.913306 1 Xe dzz 34 0.904124 1 Xe dxx + 33 -0.311475 1 Xe dzz 28 0.308343 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 3.038895D-01 + MO Center= -7.1D-16, 5.3D-16, 1.8D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.049395 1 Xe dyy 34 -0.532728 1 Xe dxx + 39 -0.516667 1 Xe dzz 31 0.357887 1 Xe dyy + 28 -0.181682 1 Xe dxx 33 -0.176205 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.170457D+00 + MO Center= -7.0D-16, -4.9D-16, 6.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.821413 1 Xe s 34 -2.749706 1 Xe dxx + 37 -2.749706 1 Xe dyy 39 -2.749706 1 Xe dzz + 28 1.526566 1 Xe dxx 31 1.526566 1 Xe dyy + 33 1.526566 1 Xe dzz 5 -1.373462 1 Xe s + 4 1.293077 1 Xe s 2 -0.153054 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 15.0s wall: 15.0s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 8 9 7 13 + overlap 1.000 1.000 0.976 0.938 0.915 1.000 0.951 0.866 0.861 0.658 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 14 13 15 16 17 18 19 21 + overlap 0.806 0.563 0.727 0.672 1.000 0.791 0.920 0.869 0.976 0.929 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 22 23 24 25 26 27 28 31 29 + overlap 0.919 0.933 0.913 1.000 0.757 0.760 0.959 1.000 0.843 0.927 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 33 32 34 35 36 37 38 39 + overlap 0.820 0.782 0.872 0.805 0.981 0.981 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.55E-4 2.57E-4 2.58E-4 5.16E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.14 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.98 0.98 0.98 0.98 0.98 0.98 0.20 0.0 0.0 0.0 +dft:xcrho 40 52 60 0.13 0.14 0.14 0.13 0.13 0.14 2.34E-3 0.0 0.0 0.0 +dft:tabcd 40 52 60 0.18 0.19 0.20 0.19 0.19 0.20 3.35E-3 0.0 0.0 0.0 +dft:ebf 40 52 60 4.30E-2 4.72E-2 5.10E-2 4.87E-2 4.97E-2 5.24E-2 8.74E-4 0.0 0.0 0.0 +dft:excf 40 52 60 8.40E-2 9.02E-2 9.60E-2 8.60E-2 9.08E-2 9.61E-2 1.60E-3 0.0 0.0 0.0 +dft:diag 11 11 11 3.00E-3 3.25E-3 4.00E-3 2.83E-3 2.83E-3 2.84E-3 2.58E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.86E-5 4.18E-5 4.48E-5 8.96E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 1.60E-3 1.60E-3 1.60E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.75E-3 5.00E-3 5.12E-3 5.12E-3 5.12E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.98 0.98 0.98 0.99 0.99 0.99 0.20 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 4.76E-3 4.85E-3 4.89E-3 6.43E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 9.75E-3 1.20E-2 1.21E-2 1.22E-2 1.22E-2 1.22E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 +dft:total 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.00D-04s + + + Task times cpu: 1.2s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F T 0.000000 0.000000 + 6 F F T T F 0.000000 1.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 T T F F F 1.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -24338,12 +38787,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Becke 1997-1 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -24355,7 +38806,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -24370,7 +38821,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -24379,18 +38830,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-1 (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -24399,231 +38844,550 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 84.3 + Time prior to 1st pass: 84.3 - Time after variat. SCF: 1010.2 - Time prior to 1st pass: 1010.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.7355114469 -7.23D+03 1.25D-02 2.77D+00 1012.9 - d= 0,ls=0.0,diis 2 -7233.7400403073 -4.53D-03 3.20D-03 1.58D-03 1015.5 - d= 0,ls=0.0,diis 3 -7233.7401981630 -1.58D-04 1.21D-03 5.55D-04 1018.1 - d= 0,ls=0.0,diis 4 -7233.7402763564 -7.82D-05 2.24D-05 1.22D-07 1020.7 - d= 0,ls=0.0,diis 5 -7233.7402763769 -2.05D-08 2.40D-06 1.13D-09 1023.3 + d= 0,ls=0.0,diis 1 -7233.7355111835 -7.23D+03 6.25D-03 6.94D-01 84.5 + 6.25D-03 6.94D-01 + d= 0,ls=0.0,diis 2 -7233.7400400599 -4.53D-03 1.60D-03 3.94D-04 84.7 + 1.60D-03 3.94D-04 + d= 0,ls=0.0,diis 3 -7233.7401981662 -1.58D-04 6.07D-04 1.39D-04 84.9 + 6.07D-04 1.39D-04 + d= 0,ls=0.0,diis 4 -7233.7402763521 -7.82D-05 1.12D-05 3.06D-08 85.1 + 1.12D-05 3.06D-08 + d= 0,ls=0.0,diis 5 -7233.7402763725 -2.05D-08 1.20D-06 2.80D-10 85.3 + 1.20D-06 2.80D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7233.740276376880 - One electron energy = -9931.605417446208 - Coulomb energy = 2879.204778468558 - Exchange-Corr. energy = -181.339637399230 + Total DFT energy = -7233.740276372527 + One electron energy = -9931.605415647926 + Coulomb energy = 2879.204776617426 + Exchange-Corr. energy = -181.339637342026 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000034470 - Total iterative time = 13.1s + Total iterative time = 1.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.284377D+00 - MO Center= 1.4D-16, 3.2D-16, 2.6D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.284376D+00 + MO Center= -3.9D-16, -4.0D-16, 1.7D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.856214 1 Xe px 14 0.824134 1 Xe py - 10 0.526916 1 Xe px 11 0.507174 1 Xe py - 7 -0.154591 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-5.284377D+00 - MO Center= -8.8D-16, -2.6D-16, 1.6D-16, r^2= 1.9D-01 + 13 1.058675 1 Xe px 10 0.651511 1 Xe px + 14 -0.512790 1 Xe py 11 -0.315572 1 Xe py + 7 -0.191146 1 Xe px 15 0.173070 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.284376D+00 + MO Center= 2.8D-16, -3.1D-17, -2.8D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -0.854696 1 Xe py 13 0.824934 1 Xe px - 11 -0.525982 1 Xe py 10 0.507667 1 Xe px - 8 0.154317 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.402601D+00 - MO Center= 1.4D-17, -3.2D-16, -8.8D-17, r^2= 2.5D-01 + 15 0.996994 1 Xe pz 12 0.613552 1 Xe pz + 14 -0.503964 1 Xe py 13 -0.407091 1 Xe px + 11 -0.310140 1 Xe py 10 -0.250525 1 Xe px + 9 -0.180010 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.402601D+00 + MO Center= -4.5D-17, -4.8D-16, 2.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.862840 1 Xe dyz 26 -0.745819 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.402601D+00 - MO Center= 1.5D-16, -3.9D-17, -2.1D-16, r^2= 2.5D-01 + 33 1.070761 1 Xe dzz 31 -0.629069 1 Xe dyy + 28 -0.441692 1 Xe dxx 27 -0.428697 1 Xe dzz + 25 0.251858 1 Xe dyy 22 0.176839 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.402601D+00 + MO Center= -4.5D-16, 3.5D-16, -1.3D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.816846 1 Xe dxz 24 -0.727404 1 Xe dxz - 29 0.414813 1 Xe dxy 23 -0.166077 1 Xe dxy - - Vector 21 Occ=2.000000D+00 E=-2.402601D+00 - MO Center= -4.4D-16, 2.7D-17, -2.3D-17, r^2= 2.5D-01 + 28 0.982653 1 Xe dxx 31 -0.872013 1 Xe dyy + 22 -0.393421 1 Xe dxx 25 0.349125 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.402601D+00 + MO Center= -1.2D-16, 1.4D-16, -1.2D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.818941 1 Xe dxy 23 -0.728243 1 Xe dxy - 30 -0.414302 1 Xe dxz 24 0.165873 1 Xe dxz - - Vector 22 Occ=2.000000D+00 E=-2.402601D+00 - MO Center= 1.2D-15, 1.1D-17, 4.8D-16, r^2= 2.5D-01 + 29 1.833703 1 Xe dxy 23 -0.734153 1 Xe dxy + 32 0.308599 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.402601D+00 + MO Center= -3.3D-17, 1.3D-17, -3.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.076264 1 Xe dxx 31 -0.583563 1 Xe dyy - 33 -0.492701 1 Xe dzz 22 -0.430900 1 Xe dxx - 25 0.233639 1 Xe dyy 27 0.197261 1 Xe dzz - - Vector 23 Occ=2.000000D+00 E=-2.402601D+00 - MO Center= -3.1D-17, 9.8D-16, 1.7D-15, r^2= 2.5D-01 + 32 -1.361464 1 Xe dyz 30 1.270476 1 Xe dxz + 26 0.545085 1 Xe dyz 24 -0.508656 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.402601D+00 + MO Center= -1.9D-16, -8.6D-17, 1.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.957293 1 Xe dzz 31 0.905038 1 Xe dyy - 27 0.383268 1 Xe dzz 25 -0.362347 1 Xe dyy - - Vector 24 Occ=2.000000D+00 E=-7.299108D-01 - MO Center= 3.3D-15, -2.4D-15, 8.2D-15, r^2= 1.2D+00 + 30 1.357914 1 Xe dxz 32 1.237274 1 Xe dyz + 24 -0.543664 1 Xe dxz 26 -0.495363 1 Xe dyz + 29 -0.312355 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-7.299108D-01 + MO Center= -1.7D-15, 6.6D-16, 1.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.697358 1 Xe s 4 0.604788 1 Xe s 6 -0.441048 1 Xe s 3 -0.285036 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.416349D-01 - MO Center= -2.5D-15, -7.9D-16, -5.6D-15, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.416349D-01 + MO Center= 1.7D-15, -4.1D-15, -1.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.712963 1 Xe px 18 0.575394 1 Xe pz - 13 0.424195 1 Xe px 15 0.342345 1 Xe pz - 17 0.221902 1 Xe py 10 0.191617 1 Xe px - 19 0.178850 1 Xe px 12 0.154643 1 Xe pz - - Vector 26 Occ=2.000000D+00 E=-3.416349D-01 - MO Center= 3.5D-15, -2.8D-15, -7.6D-16, r^2= 1.7D+00 + 16 0.879544 1 Xe px 13 0.523306 1 Xe px + 17 -0.285091 1 Xe py 10 0.236387 1 Xe px + 19 0.220638 1 Xe px 18 0.183740 1 Xe pz + 14 -0.169622 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.416349D-01 + MO Center= -3.9D-15, -2.0D-15, -1.4D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.572949 1 Xe px 17 -0.563713 1 Xe py - 18 -0.492536 1 Xe pz 13 0.340890 1 Xe px - 14 -0.335395 1 Xe py 15 -0.293046 1 Xe pz - 10 0.153986 1 Xe px 11 -0.151504 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-3.416349D-01 - MO Center= -2.5D-15, -1.4D-15, -5.0D-15, r^2= 1.7D+00 + 18 0.885086 1 Xe pz 15 0.526604 1 Xe pz + 17 0.313569 1 Xe py 12 0.237877 1 Xe pz + 21 0.222028 1 Xe pz 14 0.186565 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.416349D-01 + MO Center= -3.0D-15, -8.5D-16, 8.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.722234 1 Xe py 18 -0.561218 1 Xe pz - 14 0.429711 1 Xe py 15 -0.333910 1 Xe pz - 16 0.228141 1 Xe px 11 0.194108 1 Xe py - 20 0.181176 1 Xe py 12 -0.150833 1 Xe pz - - Vector 28 Occ=0.000000D+00 E= 1.762282D-01 - MO Center= -3.8D-13, -2.0D-13, 6.8D-14, r^2= 4.2D+00 + 17 0.842041 1 Xe py 14 0.500993 1 Xe py + 16 0.328794 1 Xe px 18 -0.267389 1 Xe pz + 11 0.226308 1 Xe py 20 0.211230 1 Xe py + 13 0.195624 1 Xe px 15 -0.159090 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 1.762283D-01 + MO Center= -4.8D-14, 3.8D-13, 4.0D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.968747 1 Xe s 5 1.740139 1 Xe s + 6 4.968746 1 Xe s 5 1.740139 1 Xe s 34 -1.238981 1 Xe dxx 37 -1.238981 1 Xe dyy - 39 -1.238981 1 Xe dzz 4 0.737361 1 Xe s - 28 0.665330 1 Xe dxx 31 0.665330 1 Xe dyy - 33 0.665330 1 Xe dzz 3 -0.388472 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 2.161742D-01 - MO Center= 4.3D-13, 7.6D-14, -1.5D-13, r^2= 5.0D+00 + 39 -1.238981 1 Xe dzz 4 0.737360 1 Xe s + 28 0.665329 1 Xe dxx 31 0.665329 1 Xe dyy + 33 0.665329 1 Xe dzz 3 -0.388472 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.161743D-01 + MO Center= -7.6D-14, 5.6D-14, -1.4D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.257059 1 Xe px 16 -1.141520 1 Xe px - 13 -0.460361 1 Xe px 21 -0.401515 1 Xe pz - 18 0.364611 1 Xe pz 20 0.228748 1 Xe py - 17 -0.207723 1 Xe py 10 -0.197120 1 Xe px - - Vector 30 Occ=0.000000D+00 E= 2.161742D-01 - MO Center= 1.6D-14, -4.2D-16, 5.3D-14, r^2= 5.0D+00 + 21 1.098505 1 Xe pz 18 -0.997539 1 Xe pz + 19 0.581929 1 Xe px 16 -0.528443 1 Xe px + 20 -0.498380 1 Xe py 17 0.452573 1 Xe py + 15 -0.402295 1 Xe pz 13 -0.213115 1 Xe px + 14 0.182517 1 Xe py 12 -0.172257 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.161743D-01 + MO Center= 9.9D-14, 3.1D-14, -3.2D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.274940 1 Xe pz 18 -1.157758 1 Xe pz - 15 -0.466909 1 Xe pz 19 0.409933 1 Xe px - 16 -0.372255 1 Xe px 12 -0.199924 1 Xe pz - 13 -0.150126 1 Xe px - - Vector 31 Occ=0.000000D+00 E= 2.161742D-01 - MO Center= -2.3D-14, 1.4D-13, 1.1D-14, r^2= 5.0D+00 + 19 1.205281 1 Xe px 16 -1.094501 1 Xe px + 21 -0.507057 1 Xe pz 18 0.460452 1 Xe pz + 13 -0.441399 1 Xe px 20 0.289706 1 Xe py + 17 -0.263079 1 Xe py 10 -0.189001 1 Xe px + 15 0.185695 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 2.161743D-01 + MO Center= 3.9D-14, -4.5D-13, -2.1D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.319542 1 Xe py 17 -1.198260 1 Xe py - 14 -0.483244 1 Xe py 19 -0.213297 1 Xe px - 11 -0.206918 1 Xe py 16 0.193692 1 Xe px - + 20 1.208894 1 Xe py 17 -1.097782 1 Xe py + 21 0.574385 1 Xe pz 18 -0.521592 1 Xe pz + 14 -0.442722 1 Xe py 15 -0.210352 1 Xe pz + 11 -0.189567 1 Xe py + Vector 32 Occ=0.000000D+00 E= 3.072868D-01 - MO Center= -2.6D-14, -1.1D-14, 3.7D-14, r^2= 1.9D+00 + MO Center= 8.4D-16, -3.3D-17, 3.6D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.624183 1 Xe dxz 30 0.554276 1 Xe dxz - 39 0.374761 1 Xe dzz 35 -0.357326 1 Xe dxy - 38 -0.342421 1 Xe dyz 24 -0.197412 1 Xe dxz - 34 -0.190056 1 Xe dxx 37 -0.184705 1 Xe dyy - + 35 1.370753 1 Xe dxy 38 -1.136742 1 Xe dyz + 29 0.467789 1 Xe dxy 32 -0.387929 1 Xe dyz + 36 -0.364861 1 Xe dxz 23 -0.166609 1 Xe dxy + Vector 33 Occ=0.000000D+00 E= 3.072868D-01 - MO Center= 7.6D-16, 3.1D-15, -1.9D-15, r^2= 1.9D+00 + MO Center= -1.4D-15, -2.6D-15, -6.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.757216 1 Xe dyz 32 0.599675 1 Xe dyz - 36 0.418738 1 Xe dxz 26 -0.213582 1 Xe dyz - + 38 1.281471 1 Xe dyz 36 -1.017337 1 Xe dxz + 35 0.791909 1 Xe dxy 32 0.437320 1 Xe dyz + 30 -0.347181 1 Xe dxz 29 0.270250 1 Xe dxy + 26 -0.155757 1 Xe dyz + Vector 34 Occ=0.000000D+00 E= 3.072868D-01 - MO Center= -4.4D-15, -7.8D-15, -6.4D-16, r^2= 1.9D+00 + MO Center= -6.2D-15, 7.6D-16, -1.2D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.483956 1 Xe dxy 36 0.587538 1 Xe dxz - 29 0.506421 1 Xe dxy 39 -0.464919 1 Xe dzz - 37 0.314472 1 Xe dyy 38 -0.285641 1 Xe dyz - 30 0.200506 1 Xe dxz 23 -0.180368 1 Xe dxy - 33 -0.158660 1 Xe dzz 34 0.150447 1 Xe dxx - + 36 1.461532 1 Xe dxz 35 0.893378 1 Xe dxy + 38 0.608190 1 Xe dyz 30 0.498769 1 Xe dxz + 29 0.304878 1 Xe dxy 32 0.207553 1 Xe dyz + 24 -0.177643 1 Xe dxz + Vector 35 Occ=0.000000D+00 E= 3.072868D-01 - MO Center= -1.5D-15, 7.2D-15, -1.6D-14, r^2= 1.9D+00 + MO Center= -4.5D-16, -1.4D-15, 2.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.978375 1 Xe dxy 39 0.850227 1 Xe dzz - 37 -0.531743 1 Xe dyy 36 -0.356802 1 Xe dxz - 29 0.333884 1 Xe dxy 34 -0.318484 1 Xe dxx - 33 0.290152 1 Xe dzz 31 -0.181465 1 Xe dyy - + 37 1.040366 1 Xe dyy 39 -0.639570 1 Xe dzz + 34 -0.400796 1 Xe dxx 31 0.355040 1 Xe dyy + 33 -0.218262 1 Xe dzz + Vector 36 Occ=0.000000D+00 E= 3.072868D-01 - MO Center= -6.5D-15, 2.4D-15, -1.0D-15, r^2= 1.9D+00 + MO Center= 6.8D-16, -1.8D-16, 5.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.968353 1 Xe dxx 37 -0.823237 1 Xe dyy - 28 0.330464 1 Xe dxx 31 -0.280942 1 Xe dyy - - Vector 37 Occ=0.000000D+00 E= 1.175291D+00 - MO Center= 1.7D-15, 1.2D-15, 6.1D-16, r^2= 2.8D+00 + 34 0.969939 1 Xe dxx 39 -0.832069 1 Xe dzz + 28 0.331006 1 Xe dxx 33 -0.283955 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.175292D+00 + MO Center= -1.6D-16, -1.5D-15, -1.8D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.816234 1 Xe s 34 -2.749089 1 Xe dxx 37 -2.749089 1 Xe dyy 39 -2.749089 1 Xe dzz 28 1.529499 1 Xe dxx 31 1.529499 1 Xe dyy 33 1.529499 1 Xe dzz 5 -1.378861 1 Xe s - 4 1.298948 1 Xe s 2 -0.152948 1 Xe s + 4 1.298947 1 Xe s 2 -0.152948 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.284376D+00 + MO Center= -1.5D-16, -3.5D-16, 7.1D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.807754 1 Xe px 15 0.724754 1 Xe pz + 10 0.497094 1 Xe px 14 -0.485761 1 Xe py + 12 0.446015 1 Xe pz 11 -0.298938 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.284376D+00 + MO Center= -8.6D-18, 3.1D-16, -7.4D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.931852 1 Xe pz 13 -0.706163 1 Xe px + 12 0.573464 1 Xe pz 10 -0.434575 1 Xe px + 14 0.216067 1 Xe py 9 -0.168248 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.402601D+00 + MO Center= 9.8D-17, 4.0D-16, 1.3D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.072385 1 Xe dzz 28 -0.622017 1 Xe dxx + 31 -0.450368 1 Xe dyy 27 -0.429347 1 Xe dzz + 22 0.249035 1 Xe dxx 25 0.180312 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.402601D+00 + MO Center= 3.1D-16, 5.4D-17, 5.4D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.977657 1 Xe dyy 28 -0.879403 1 Xe dxx + 25 -0.391421 1 Xe dyy 22 0.352083 1 Xe dxx + + Vector 21 Occ=1.000000D+00 E=-2.402601D+00 + MO Center= 1.9D-16, -3.9D-17, -1.8D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.849543 1 Xe dxy 23 -0.740495 1 Xe dxy + 32 -0.181390 1 Xe dyz 30 -0.159732 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.402601D+00 + MO Center= -1.6D-16, 3.7D-16, -6.6D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.747660 1 Xe dyz 26 -0.699705 1 Xe dyz + 30 -0.643827 1 Xe dxz 24 0.257767 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.402601D+00 + MO Center= 5.4D-16, 3.0D-16, 2.2D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.743584 1 Xe dxz 24 -0.698073 1 Xe dxz + 32 0.628496 1 Xe dyz 26 -0.251629 1 Xe dyz + 29 0.210649 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-7.299108D-01 + MO Center= 1.0D-15, 6.9D-17, 1.4D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.697358 1 Xe s 4 0.604788 1 Xe s + 6 -0.441048 1 Xe s 3 -0.285036 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.416349D-01 + MO Center= 1.6D-15, -3.2D-15, 6.9D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.840794 1 Xe pz 15 0.500251 1 Xe pz + 17 0.348788 1 Xe py 16 -0.245046 1 Xe px + 12 0.225973 1 Xe pz 21 0.210917 1 Xe pz + 14 0.207520 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.416349D-01 + MO Center= 2.4D-17, 8.1D-15, -1.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.903831 1 Xe px 13 0.537756 1 Xe px + 10 0.242914 1 Xe px 19 0.226730 1 Xe px + 17 0.196598 1 Xe py 18 0.181863 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.416349D-01 + MO Center= -2.9D-15, 2.4D-15, -4.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.853423 1 Xe py 14 0.507765 1 Xe py + 18 -0.385521 1 Xe pz 11 0.229367 1 Xe py + 15 -0.229375 1 Xe pz 20 0.214085 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.762283D-01 + MO Center= -2.3D-13, -7.8D-14, -1.4D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.968746 1 Xe s 5 1.740139 1 Xe s + 34 -1.238981 1 Xe dxx 37 -1.238981 1 Xe dyy + 39 -1.238981 1 Xe dzz 4 0.737360 1 Xe s + 28 0.665329 1 Xe dxx 31 0.665329 1 Xe dyy + 33 0.665329 1 Xe dzz 3 -0.388472 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.161743D-01 + MO Center= 5.6D-14, 2.1D-14, 1.9D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.287520 1 Xe pz 18 -1.169181 1 Xe pz + 15 -0.471516 1 Xe pz 19 0.363281 1 Xe px + 16 -0.329891 1 Xe px 12 -0.201897 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.161743D-01 + MO Center= 1.7D-13, 7.7D-14, -4.8D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.180613 1 Xe px 16 -1.072101 1 Xe px + 20 0.520669 1 Xe py 17 -0.472813 1 Xe py + 13 -0.432365 1 Xe px 21 -0.358879 1 Xe pz + 18 0.325893 1 Xe pz 14 -0.190680 1 Xe py + 10 -0.185133 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.161743D-01 + MO Center= 6.0D-15, -1.4D-14, 2.6D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.232308 1 Xe py 17 -1.119044 1 Xe py + 19 -0.517607 1 Xe px 16 0.470033 1 Xe px + 14 -0.451297 1 Xe py 11 -0.193239 1 Xe py + 13 0.189559 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 3.072868D-01 + MO Center= -1.2D-14, -1.8D-14, -5.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.529096 1 Xe dxy 38 0.943389 1 Xe dyz + 29 0.521826 1 Xe dxy 32 0.321945 1 Xe dyz + 36 -0.274039 1 Xe dxz 23 -0.185855 1 Xe dxy + + Vector 33 Occ=0.000000D+00 E= 3.072868D-01 + MO Center= 8.6D-15, -4.1D-15, -1.7D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.549289 1 Xe dyz 35 -0.902390 1 Xe dxy + 32 0.528717 1 Xe dyz 29 -0.307953 1 Xe dxy + 36 0.299316 1 Xe dxz 26 -0.188309 1 Xe dyz + + Vector 34 Occ=0.000000D+00 E= 3.072868D-01 + MO Center= -8.8D-16, 2.0D-16, 5.7D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.771820 1 Xe dxz 30 0.604659 1 Xe dxz + 35 0.389117 1 Xe dxy 24 -0.215357 1 Xe dxz + + Vector 35 Occ=0.000000D+00 E= 3.072868D-01 + MO Center= -4.2D-15, 4.8D-15, -3.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.042078 1 Xe dzz 34 -0.627504 1 Xe dxx + 37 -0.414574 1 Xe dyy 33 0.355624 1 Xe dzz + 28 -0.214145 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 3.072868D-01 + MO Center= 2.5D-15, 4.3D-15, -1.5D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.964035 1 Xe dyy 34 -0.841201 1 Xe dxx + 31 0.328991 1 Xe dyy 28 -0.287072 1 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.175292D+00 + MO Center= 5.8D-16, 2.0D-16, 3.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.816234 1 Xe s 34 -2.749089 1 Xe dxx + 37 -2.749089 1 Xe dyy 39 -2.749089 1 Xe dzz + 28 1.529499 1 Xe dxx 31 1.529499 1 Xe dyy + 33 1.529499 1 Xe dzz 5 -1.378861 1 Xe s + 4 1.298947 1 Xe s 2 -0.152948 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.9s wall: 14.9s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 9 8 12 + overlap 1.000 1.000 0.812 0.901 0.726 1.000 0.993 0.972 0.966 0.693 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 13 14 15 16 17 18 19 20 + overlap 0.866 0.622 0.956 0.675 1.000 0.904 0.870 0.783 0.981 0.979 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 26 25 27 28 29 30 + overlap 0.952 0.913 0.882 1.000 0.869 0.983 0.885 1.000 0.889 0.979 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 33 32 34 36 35 37 38 39 + overlap 0.872 0.940 0.817 0.868 0.859 0.859 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.56E-4 2.59E-4 2.61E-4 5.22E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.98 0.99 0.99 0.99 0.99 0.99 0.20 0.0 0.0 0.0 +dft:xcrho 45 52 55 0.12 0.13 0.14 0.13 0.13 0.14 2.53E-3 0.0 0.0 0.0 +dft:tabcd 45 52 55 0.18 0.19 0.20 0.19 0.19 0.20 3.71E-3 0.0 0.0 0.0 +dft:ebf 45 52 55 4.80E-2 5.15E-2 5.50E-2 4.83E-2 4.97E-2 5.15E-2 9.37E-4 0.0 0.0 0.0 +dft:excf 45 52 55 8.70E-2 9.20E-2 9.70E-2 8.55E-2 9.06E-2 9.47E-2 1.72E-3 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.75E-3 3.00E-3 2.81E-3 2.81E-3 2.82E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.91E-5 4.23E-5 4.60E-5 9.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 1.60E-3 1.60E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.75E-3 5.00E-3 5.11E-3 5.11E-3 5.11E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.99 0.99 0.99 0.99 0.99 0.99 0.20 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.00E-3 4.00E-3 4.76E-3 4.84E-3 4.87E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.25E-3 1.10E-2 1.21E-2 1.21E-2 1.21E-2 1.21E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 +dft:total 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.67D-04s + + + Task times cpu: 1.2s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F T 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F T T F 0.000000 1.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 T T F F F 1.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -24641,12 +39405,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-2 Exchange Functional 1.000 + Becke 1997-2 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -24658,7 +39424,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -24673,7 +39439,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -24682,18 +39448,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-2 (PJ Wilson, TJ Bradley, DJ Tozer, J.Chem.Phys. 115, 9233 (2001) doi:10.1063/1.1412605) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -24702,224 +39462,553 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 85.5 + Time prior to 1st pass: 85.5 - Time after variat. SCF: 1025.1 - Time prior to 1st pass: 1025.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7236.0351340757 -7.24D+03 1.61D-02 3.25D+00 1027.8 - d= 0,ls=0.0,diis 2 -7236.0400346329 -4.90D-03 5.72D-03 4.82D-03 1030.4 - d= 0,ls=0.0,diis 3 -7236.0405202463 -4.86D-04 2.08D-03 1.66D-03 1033.0 - d= 0,ls=0.0,diis 4 -7236.0407443126 -2.24D-04 2.80D-05 2.52D-07 1035.6 - d= 0,ls=0.0,diis 5 -7236.0407443508 -3.82D-08 8.78D-07 1.02D-10 1038.2 + d= 0,ls=0.0,diis 1 -7236.0351337011 -7.24D+03 8.07D-03 8.14D-01 85.7 + 8.07D-03 8.14D-01 + d= 0,ls=0.0,diis 2 -7236.0400342993 -4.90D-03 2.86D-03 1.21D-03 85.9 + 2.86D-03 1.21D-03 + d= 0,ls=0.0,diis 3 -7236.0405202602 -4.86D-04 1.04D-03 4.16D-04 86.1 + 1.04D-03 4.16D-04 + d= 0,ls=0.0,diis 4 -7236.0407443081 -2.24D-04 1.40D-05 6.30D-08 86.3 + 1.40D-05 6.30D-08 + d= 0,ls=0.0,diis 5 -7236.0407443462 -3.81D-08 4.37D-07 2.49D-11 86.5 + 4.37D-07 2.49D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7236.040744350758 - One electron energy = -9932.864953990937 - Coulomb energy = 2880.507394922711 - Exchange-Corr. energy = -183.683185282533 + Total DFT energy = -7236.040744346222 + One electron energy = -9932.864951362613 + Coulomb energy = 2880.507392217982 + Exchange-Corr. energy = -183.683185201591 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 54.000000032278 + Numeric. integr. density = 54.000000032277 - Total iterative time = 13.1s + Total iterative time = 1.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.317722D+00 - MO Center= -4.5D-16, -4.9D-16, 4.1D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.317722D+00 + MO Center= -1.7D-16, -1.5D-17, 1.4D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.176269 1 Xe py 11 0.722679 1 Xe py - 8 -0.211815 1 Xe py 15 -0.177873 1 Xe pz - - Vector 18 Occ=2.000000D+00 E=-5.317722D+00 - MO Center= 6.6D-16, 4.2D-16, 1.4D-16, r^2= 1.9D-01 + 13 0.874656 1 Xe px 15 0.615877 1 Xe pz + 10 0.537373 1 Xe px 14 0.522284 1 Xe py + 12 0.378384 1 Xe pz 11 0.320882 1 Xe py + 7 -0.157503 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.317722D+00 + MO Center= 2.9D-16, -2.8D-16, 1.2D-15, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.189306 1 Xe px 10 0.730689 1 Xe px - 7 -0.214163 1 Xe px - - Vector 19 Occ=2.000000D+00 E=-2.428838D+00 - MO Center= 1.3D-16, 6.1D-16, -7.6D-17, r^2= 2.5D-01 + 15 0.990101 1 Xe pz 13 -0.657583 1 Xe px + 12 0.608300 1 Xe pz 10 -0.404008 1 Xe px + 9 -0.178291 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.428838D+00 + MO Center= -3.2D-16, 6.1D-17, -1.4D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.788772 1 Xe dxy 23 -0.714513 1 Xe dxy - 32 -0.436664 1 Xe dyz 26 0.174423 1 Xe dyz - 31 0.159978 1 Xe dyy 33 -0.154958 1 Xe dzz - - Vector 20 Occ=2.000000D+00 E=-2.428838D+00 - MO Center= -6.1D-17, -1.1D-16, -2.1D-16, r^2= 2.5D-01 + 33 1.035803 1 Xe dzz 28 -0.778045 1 Xe dxx + 27 -0.413745 1 Xe dzz 22 0.310785 1 Xe dxx + 31 -0.257758 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.428838D+00 + MO Center= -2.6D-16, -1.5D-16, -1.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.802124 1 Xe dyz 26 -0.719847 1 Xe dyz - 29 0.454075 1 Xe dxy 23 -0.181377 1 Xe dxy - 30 0.176123 1 Xe dxz - - Vector 21 Occ=2.000000D+00 E=-2.428838D+00 - MO Center= -8.3D-18, 1.3D-17, -1.2D-16, r^2= 2.5D-01 + 31 1.040855 1 Xe dyy 28 -0.741299 1 Xe dxx + 25 -0.415763 1 Xe dyy 33 -0.299555 1 Xe dzz + 22 0.296107 1 Xe dxx 29 0.197066 1 Xe dxy + + Vector 21 Occ=1.000000D+00 E=-2.428838D+00 + MO Center= -4.1D-16, -5.3D-16, 2.3D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.962769 1 Xe dxx 33 -0.896086 1 Xe dzz - 22 -0.384572 1 Xe dxx 27 0.357936 1 Xe dzz - - Vector 22 Occ=2.000000D+00 E=-2.428838D+00 - MO Center= 4.7D-16, -4.5D-17, -9.0D-17, r^2= 2.5D-01 + 29 1.851234 1 Xe dxy 23 -0.739463 1 Xe dxy + 32 -0.163971 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.428838D+00 + MO Center= -9.4D-18, 6.9D-17, -5.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.859520 1 Xe dxz 24 -0.742773 1 Xe dxz - 32 -0.173539 1 Xe dyz - - Vector 23 Occ=2.000000D+00 E=-2.428838D+00 - MO Center= 4.8D-16, -1.0D-16, 1.3D-16, r^2= 2.5D-01 + 32 1.656343 1 Xe dyz 30 0.849676 1 Xe dxz + 26 -0.661616 1 Xe dyz 24 -0.339398 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.428838D+00 + MO Center= -8.3D-17, 1.0D-17, 5.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.064120 1 Xe dyy 33 -0.578152 1 Xe dzz - 28 -0.485968 1 Xe dxx 25 -0.425056 1 Xe dyy - 29 -0.263702 1 Xe dxy 27 0.230939 1 Xe dzz - 22 0.194117 1 Xe dxx - - Vector 24 Occ=2.000000D+00 E=-7.319464D-01 - MO Center= -9.9D-15, 1.0D-14, 9.2D-15, r^2= 1.2D+00 + 30 1.663643 1 Xe dxz 32 -0.844707 1 Xe dyz + 24 -0.664531 1 Xe dxz 26 0.337413 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-7.319464D-01 + MO Center= -2.1D-15, 1.7D-15, -2.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.696657 1 Xe s 4 0.621927 1 Xe s 6 -0.432509 1 Xe s 3 -0.285371 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.424286D-01 - MO Center= -3.6D-15, 3.9D-15, -3.2D-15, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.424286D-01 + MO Center= 6.2D-16, -7.9D-16, 8.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.946207 1 Xe pz 15 0.559805 1 Xe pz - 12 0.252247 1 Xe pz 21 0.228000 1 Xe pz - - Vector 26 Occ=2.000000D+00 E=-3.424286D-01 - MO Center= 8.3D-15, -8.6D-15, 2.4D-15, r^2= 1.7D+00 + 16 0.678464 1 Xe px 17 -0.662324 1 Xe py + 13 0.401400 1 Xe px 14 -0.391852 1 Xe py + 10 0.180870 1 Xe px 11 -0.176568 1 Xe py + 19 0.163484 1 Xe px 20 -0.159595 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.424286D-01 + MO Center= -1.7D-15, 1.5D-16, -2.7D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.689641 1 Xe px 17 -0.649178 1 Xe py - 13 0.408013 1 Xe px 14 -0.384074 1 Xe py - 10 0.183850 1 Xe px 11 -0.173063 1 Xe py - 19 0.166177 1 Xe px 20 -0.156427 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-3.424286D-01 - MO Center= -5.6D-15, 2.0D-15, 2.5D-15, r^2= 1.7D+00 + 16 0.648682 1 Xe px 17 0.644095 1 Xe py + 13 0.383780 1 Xe px 14 0.381067 1 Xe py + 18 0.257098 1 Xe pz 10 0.172931 1 Xe px + 11 0.171708 1 Xe py 19 0.156308 1 Xe px + 20 0.155202 1 Xe py 15 0.152107 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.424286D-01 + MO Center= -7.1D-16, -9.0D-16, 2.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.688717 1 Xe py 16 0.652446 1 Xe px - 14 0.407466 1 Xe py 13 0.386007 1 Xe px - 11 0.183604 1 Xe py 10 0.173934 1 Xe px - 20 0.165955 1 Xe py 19 0.157215 1 Xe px - + 18 0.912626 1 Xe pz 15 0.539938 1 Xe pz + 12 0.243295 1 Xe pz 17 -0.219578 1 Xe py + 21 0.219908 1 Xe pz + Vector 28 Occ=0.000000D+00 E= 1.813275D-01 - MO Center= -4.9D-13, 9.0D-14, 6.7D-13, r^2= 4.2D+00 + MO Center= -2.8D-14, -2.0D-14, -8.0D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.933809 1 Xe s 5 1.745170 1 Xe s + 6 4.933808 1 Xe s 5 1.745170 1 Xe s 34 -1.222114 1 Xe dxx 37 -1.222114 1 Xe dyy - 39 -1.222114 1 Xe dzz 4 0.731349 1 Xe s - 28 0.658102 1 Xe dxx 31 0.658102 1 Xe dyy - 33 0.658102 1 Xe dzz 3 -0.387730 1 Xe s - + 39 -1.222114 1 Xe dzz 4 0.731348 1 Xe s + 28 0.658101 1 Xe dxx 31 0.658101 1 Xe dyy + 33 0.658101 1 Xe dzz 3 -0.387730 1 Xe s + Vector 29 Occ=0.000000D+00 E= 2.193685D-01 - MO Center= -8.3D-14, 1.5D-14, -6.2D-13, r^2= 5.0D+00 + MO Center= 7.4D-14, 5.0D-14, 6.5D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.324904 1 Xe pz 18 -1.196588 1 Xe pz - 15 -0.480305 1 Xe pz 12 -0.205147 1 Xe pz - 19 0.202693 1 Xe px 16 -0.183063 1 Xe px - + 21 1.104627 1 Xe pz 18 -0.997644 1 Xe pz + 20 0.759202 1 Xe py 17 -0.685673 1 Xe py + 15 -0.400450 1 Xe pz 14 -0.275226 1 Xe py + 12 -0.171039 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 2.193685D-01 - MO Center= 4.0D-15, -1.2D-13, -3.9D-15, r^2= 5.0D+00 + MO Center= 2.6D-14, -2.7D-14, 1.1D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.339873 1 Xe py 17 -1.210107 1 Xe py - 14 -0.485732 1 Xe py 11 -0.207464 1 Xe py - + 20 -0.876042 1 Xe py 19 0.831294 1 Xe px + 17 0.791198 1 Xe py 16 -0.750784 1 Xe px + 21 0.582063 1 Xe pz 18 -0.525690 1 Xe pz + 14 0.317583 1 Xe py 13 -0.301361 1 Xe px + 15 -0.211010 1 Xe pz + Vector 31 Occ=0.000000D+00 E= 2.193685D-01 - MO Center= 5.7D-13, 1.1D-14, -9.7D-14, r^2= 5.0D+00 + MO Center= 9.4D-16, 3.0D-15, 1.1D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.324886 1 Xe px 16 -1.196572 1 Xe px - 13 -0.480298 1 Xe px 10 -0.205144 1 Xe px - 21 -0.201934 1 Xe pz 18 0.182377 1 Xe pz - + 19 1.051446 1 Xe px 16 -0.949614 1 Xe px + 20 0.673394 1 Xe py 17 -0.608176 1 Xe py + 21 -0.488159 1 Xe pz 18 0.440881 1 Xe pz + 13 -0.381171 1 Xe px 14 -0.244119 1 Xe py + 15 0.176968 1 Xe pz 10 -0.162805 1 Xe px + Vector 32 Occ=0.000000D+00 E= 3.066034D-01 - MO Center= 4.9D-16, -1.7D-15, -1.7D-15, r^2= 1.9D+00 + MO Center= -8.4D-16, -1.1D-14, -4.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.771814 1 Xe dyz 32 0.600054 1 Xe dyz - 36 -0.337940 1 Xe dxz 26 -0.213104 1 Xe dyz - 35 -0.150489 1 Xe dxy - + 38 1.687969 1 Xe dyz 35 0.665239 1 Xe dxy + 32 0.571658 1 Xe dyz 29 0.225294 1 Xe dxy + 26 -0.203020 1 Xe dyz + Vector 33 Occ=0.000000D+00 E= 3.066034D-01 - MO Center= 1.4D-15, 1.6D-15, 1.3D-16, r^2= 1.9D+00 + MO Center= -3.6D-15, -3.9D-15, -2.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.808825 1 Xe dxy 29 0.612588 1 Xe dxy - 23 -0.217556 1 Xe dxy 38 0.165166 1 Xe dyz - + 35 1.247674 1 Xe dxy 36 -1.192273 1 Xe dxz + 38 -0.571187 1 Xe dyz 29 0.422545 1 Xe dxy + 30 -0.403783 1 Xe dxz 32 -0.193442 1 Xe dyz + 23 -0.150064 1 Xe dxy + Vector 34 Occ=0.000000D+00 E= 3.066034D-01 - MO Center= -2.4D-15, -4.7D-16, 6.3D-16, r^2= 1.9D+00 + MO Center= -6.6D-14, 1.1D-14, 9.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.784050 1 Xe dxz 30 0.604198 1 Xe dxz - 38 0.329790 1 Xe dyz 24 -0.214576 1 Xe dxz - + 36 1.367561 1 Xe dxz 35 1.142444 1 Xe dxy + 30 0.463147 1 Xe dxz 29 0.386907 1 Xe dxy + 38 -0.359056 1 Xe dyz 24 -0.164483 1 Xe dxz + Vector 35 Occ=0.000000D+00 E= 3.066034D-01 - MO Center= 2.1D-14, 4.1D-16, 1.2D-14, r^2= 1.9D+00 + MO Center= -5.0D-16, -6.7D-16, -1.7D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.008022 1 Xe dxx 39 -0.754672 1 Xe dzz - 28 0.341383 1 Xe dxx 33 -0.255582 1 Xe dzz - 37 -0.253351 1 Xe dyy - + 34 0.953699 1 Xe dxx 37 -0.856218 1 Xe dyy + 28 0.322986 1 Xe dxx 31 -0.289972 1 Xe dyy + Vector 36 Occ=0.000000D+00 E= 3.066034D-01 - MO Center= -4.3D-15, -7.8D-15, 2.9D-14, r^2= 1.9D+00 + MO Center= 3.5D-16, -1.1D-15, 6.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.013852 1 Xe dyy 39 -0.725788 1 Xe dzz - 31 0.343358 1 Xe dyy 34 -0.288064 1 Xe dxx - 33 -0.245800 1 Xe dzz 38 0.170514 1 Xe dyz - - Vector 37 Occ=0.000000D+00 E= 1.173373D+00 - MO Center= 1.8D-15, 8.2D-16, -1.7D-15, r^2= 2.8D+00 + 39 1.044980 1 Xe dzz 37 -0.606905 1 Xe dyy + 34 -0.438075 1 Xe dxx 33 0.353900 1 Xe dzz + 31 -0.205538 1 Xe dyy + + Vector 37 Occ=0.000000D+00 E= 1.173374D+00 + MO Center= -8.4D-17, 1.2D-16, -1.9D-17, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.843395 1 Xe s 34 -2.754502 1 Xe dxx 37 -2.754502 1 Xe dyy 39 -2.754502 1 Xe dzz - 28 1.525265 1 Xe dxx 31 1.525265 1 Xe dyy - 33 1.525265 1 Xe dzz 5 -1.360431 1 Xe s - 4 1.290187 1 Xe s 2 -0.152761 1 Xe s + 28 1.525264 1 Xe dxx 31 1.525264 1 Xe dyy + 33 1.525264 1 Xe dzz 5 -1.360431 1 Xe s + 4 1.290186 1 Xe s 2 -0.152761 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.317722D+00 + MO Center= -1.5D-16, 2.8D-16, -7.4D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.909066 1 Xe py 15 0.654445 1 Xe pz + 11 0.558514 1 Xe py 12 0.402080 1 Xe pz + 13 -0.403001 1 Xe px 10 -0.247597 1 Xe px + 8 -0.163699 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.317722D+00 + MO Center= 4.1D-16, 2.6D-16, -3.8D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.937142 1 Xe px 15 0.726190 1 Xe pz + 10 0.575763 1 Xe px 12 0.446158 1 Xe pz + 7 -0.168755 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.428838D+00 + MO Center= 7.0D-16, 7.0D-18, 6.2D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.933288 1 Xe dxx 33 -0.933000 1 Xe dzz + 22 -0.372796 1 Xe dxx 27 0.372681 1 Xe dzz + + Vector 20 Occ=1.000000D+00 E=-2.428838D+00 + MO Center= -1.5D-16, -1.2D-16, 1.3D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.958359 1 Xe dxy 31 0.925049 1 Xe dyy + 33 -0.468402 1 Xe dzz 28 -0.456647 1 Xe dxx + 23 -0.382810 1 Xe dxy 25 -0.369505 1 Xe dyy + 27 0.187100 1 Xe dzz 22 0.182405 1 Xe dxx + + Vector 21 Occ=1.000000D+00 E=-2.428838D+00 + MO Center= 1.3D-16, -9.2D-19, -2.5D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.597816 1 Xe dxy 23 -0.638237 1 Xe dxy + 31 -0.547213 1 Xe dyy 28 0.279875 1 Xe dxx + 33 0.267338 1 Xe dzz 25 0.218581 1 Xe dyy + 32 -0.195577 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.428838D+00 + MO Center= 2.9D-18, -1.8D-16, 1.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.856190 1 Xe dyz 26 -0.741443 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.428838D+00 + MO Center= 1.8D-16, -3.9D-18, 9.1D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.866633 1 Xe dxz 24 -0.745614 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-7.319464D-01 + MO Center= -1.3D-15, 1.6D-15, -3.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.696657 1 Xe s 4 0.621927 1 Xe s + 6 -0.432509 1 Xe s 3 -0.285371 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.424286D-01 + MO Center= 1.8D-16, -8.6D-16, 7.1D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.700754 1 Xe py 18 -0.635782 1 Xe pz + 14 0.414588 1 Xe py 15 -0.376149 1 Xe pz + 11 0.186813 1 Xe py 12 -0.169492 1 Xe pz + 20 0.168855 1 Xe py 21 -0.153199 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.424286D-01 + MO Center= 1.9D-15, 3.8D-15, 3.0D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.936306 1 Xe px 13 0.553948 1 Xe px + 10 0.249608 1 Xe px 19 0.225614 1 Xe px + 18 0.154877 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.424286D-01 + MO Center= -1.2D-15, 2.6D-15, 8.1D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.688143 1 Xe pz 17 0.639999 1 Xe py + 15 0.407127 1 Xe pz 14 0.378643 1 Xe py + 12 0.183451 1 Xe pz 11 0.170616 1 Xe py + 21 0.165816 1 Xe pz 20 0.154215 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.813275D-01 + MO Center= 1.6D-13, -1.8D-14, -1.8D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.933808 1 Xe s 5 1.745170 1 Xe s + 34 -1.222114 1 Xe dxx 37 -1.222114 1 Xe dyy + 39 -1.222114 1 Xe dzz 4 0.731348 1 Xe s + 28 0.658101 1 Xe dxx 31 0.658101 1 Xe dyy + 33 0.658101 1 Xe dzz 3 -0.387730 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.193685D-01 + MO Center= 1.3D-16, 6.2D-14, 7.2D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.945599 1 Xe pz 20 0.888324 1 Xe py + 18 -0.854018 1 Xe pz 17 -0.802290 1 Xe py + 15 -0.342799 1 Xe pz 19 0.337669 1 Xe px + 14 -0.322036 1 Xe py 16 -0.304966 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 2.193685D-01 + MO Center= 1.2D-14, -6.6D-14, 5.6D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.998183 1 Xe py 17 -0.901510 1 Xe py + 21 -0.880463 1 Xe pz 18 0.795191 1 Xe pz + 14 -0.361862 1 Xe py 15 0.319186 1 Xe pz + 19 -0.160348 1 Xe px 11 -0.154557 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 2.193685D-01 + MO Center= -2.0D-13, 4.9D-14, 8.1D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.287464 1 Xe px 16 -1.162774 1 Xe px + 13 -0.466732 1 Xe px 21 -0.357664 1 Xe pz + 18 0.323024 1 Xe pz 10 -0.199349 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 3.066034D-01 + MO Center= 1.4D-15, -7.1D-15, -4.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.765965 1 Xe dyz 32 0.598073 1 Xe dyz + 36 -0.390770 1 Xe dxz 26 -0.212401 1 Xe dyz + 35 0.182008 1 Xe dxy + + Vector 33 Occ=0.000000D+00 E= 3.066034D-01 + MO Center= -1.4D-15, -3.0D-15, 3.0D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.324741 1 Xe dxz 35 -1.173885 1 Xe dxy + 30 0.448645 1 Xe dxz 38 0.414121 1 Xe dyz + 29 -0.397555 1 Xe dxy 24 -0.159333 1 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.066034D-01 + MO Center= 3.1D-14, -2.5D-14, -2.3D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.375972 1 Xe dxy 36 1.181860 1 Xe dxz + 29 0.465996 1 Xe dxy 30 0.400256 1 Xe dxz + 23 -0.165495 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 3.066034D-01 + MO Center= -4.6D-16, 3.0D-15, -3.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.019211 1 Xe dzz 37 -0.726434 1 Xe dyy + 33 0.345173 1 Xe dzz 34 -0.292777 1 Xe dxx + 31 -0.246019 1 Xe dyy + + Vector 36 Occ=0.000000D+00 E= 3.066034D-01 + MO Center= -5.7D-16, -1.3D-15, -4.6D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.007847 1 Xe dxx 37 -0.757479 1 Xe dyy + 28 0.341324 1 Xe dxx 31 -0.256533 1 Xe dyy + 39 -0.250369 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.173374D+00 + MO Center= -1.5D-15, 9.8D-17, 5.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.843395 1 Xe s 34 -2.754502 1 Xe dxx + 37 -2.754502 1 Xe dyy 39 -2.754502 1 Xe dzz + 28 1.525264 1 Xe dxx 31 1.525264 1 Xe dyy + 33 1.525264 1 Xe dzz 5 -1.360431 1 Xe s + 4 1.290186 1 Xe s 2 -0.152761 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.9s wall: 14.9s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 8 9 7 11 + overlap 1.000 1.000 0.722 0.751 0.955 1.000 0.922 0.763 0.803 0.652 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 12 11 14 15 17 18 16 19 20 + overlap 0.675 0.715 0.746 0.714 1.000 0.707 0.854 0.795 0.970 0.882 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 26 26 25 28 29 30 + overlap 0.906 0.895 0.894 1.000 0.671 0.741 0.827 1.000 0.961 0.846 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 36 35 37 38 39 + overlap 0.810 0.952 0.993 0.952 0.989 0.989 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.55E-4 2.56E-4 2.57E-4 5.14E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.98 0.99 0.99 0.99 0.99 0.99 0.20 0.0 0.0 0.0 +dft:xcrho 45 52 55 0.13 0.13 0.14 0.13 0.13 0.14 2.54E-3 0.0 0.0 0.0 +dft:tabcd 45 52 55 0.18 0.19 0.21 0.19 0.19 0.20 3.71E-3 0.0 0.0 0.0 +dft:ebf 45 52 55 4.80E-2 5.02E-2 5.30E-2 4.84E-2 4.97E-2 5.19E-2 9.43E-4 0.0 0.0 0.0 +dft:excf 45 52 55 8.70E-2 9.15E-2 9.50E-2 8.54E-2 9.06E-2 9.49E-2 1.72E-3 0.0 0.0 0.0 +dft:diag 11 11 11 3.00E-3 3.75E-3 4.00E-3 2.82E-3 2.82E-3 2.82E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.10E-5 4.35E-5 4.67E-5 9.35E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 3.00E-3 3.00E-3 3.00E-3 1.62E-3 1.62E-3 1.62E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 5.11E-3 5.11E-3 5.11E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.98 0.99 0.99 0.99 0.99 0.99 0.20 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.50E-3 4.00E-3 4.75E-3 4.83E-3 4.87E-3 6.40E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.02E-2 1.20E-2 1.22E-2 1.22E-2 1.22E-2 1.22E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 +dft:total 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.67D-04s + + + Task times cpu: 1.2s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.269288 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F T 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F T T F 0.000000 1.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 T T F F F 1.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -24937,12 +40026,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.269 + Becke 1997-3 Exchange Functional 1.000 + Becke 1997-3 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -24954,7 +40045,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -24969,7 +40060,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -24978,18 +40069,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.26928800 Hartree-Fock Exchange - 1.00000000 B97-3 (TW Keal, DJ Tozer, J.Chem.Phys. 123, 121103 (2005) doi:10.1063/1.2061227) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -24998,230 +40083,554 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 86.7 + Time prior to 1st pass: 86.7 - Time after variat. SCF: 1040.1 - Time prior to 1st pass: 1040.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.5899330719 -7.23D+03 1.12D-02 2.31D+00 1042.7 - d= 0,ls=0.0,diis 2 -7233.5935797101 -3.65D-03 2.76D-03 1.32D-03 1045.3 - d= 0,ls=0.0,diis 3 -7233.5937223256 -1.43D-04 9.74D-04 3.84D-04 1047.9 - d= 0,ls=0.0,diis 4 -7233.5937722761 -5.00D-05 1.73D-05 9.11D-08 1050.5 - d= 0,ls=0.0,diis 5 -7233.5937722912 -1.52D-08 1.57D-06 3.83D-10 1053.1 + d= 0,ls=0.0,diis 1 -7233.5899324499 -7.23D+03 5.62D-03 5.77D-01 86.9 + 5.62D-03 5.77D-01 + d= 0,ls=0.0,diis 2 -7233.5935791427 -3.65D-03 1.38D-03 3.30D-04 87.1 + 1.38D-03 3.30D-04 + d= 0,ls=0.0,diis 3 -7233.5937223352 -1.43D-04 4.87D-04 9.61D-05 87.3 + 4.87D-04 9.61D-05 + d= 0,ls=0.0,diis 4 -7233.5937722706 -4.99D-05 8.63D-06 2.28D-08 87.5 + 8.63D-06 2.28D-08 + d= 0,ls=0.0,diis 5 -7233.5937722858 -1.52D-08 7.83D-07 9.44D-11 87.8 + 7.83D-07 9.44D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7233.593772291244 - One electron energy = -9931.725559223061 - Coulomb energy = 2879.332047031435 - Exchange-Corr. energy = -181.200260099618 + Total DFT energy = -7233.593772285802 + One electron energy = -9931.725555040544 + Coulomb energy = 2879.332042725626 + Exchange-Corr. energy = -181.200259970883 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000033998 - Total iterative time = 13.1s + Total iterative time = 1.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.346129D+00 - MO Center= 2.5D-16, 1.4D-15, 4.8D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.346129D+00 + MO Center= 2.3D-16, -6.0D-16, 2.6D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.095994 1 Xe py 11 0.674064 1 Xe py - 15 0.392631 1 Xe pz 13 -0.243791 1 Xe px - 12 0.241478 1 Xe pz 8 -0.197731 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-5.346129D+00 - MO Center= -2.2D-16, -6.7D-16, 8.6D-17, r^2= 1.9D-01 + 15 1.121690 1 Xe pz 12 0.689868 1 Xe pz + 14 0.286360 1 Xe py 13 0.273140 1 Xe px + 9 -0.202367 1 Xe pz 11 0.176119 1 Xe py + 10 0.167988 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.346129D+00 + MO Center= 3.0D-16, 4.0D-16, -4.7D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.122266 1 Xe pz 12 0.690222 1 Xe pz - 14 -0.390910 1 Xe py 11 -0.240419 1 Xe py - 9 -0.202471 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.435977D+00 - MO Center= -2.6D-16, 3.9D-16, 5.5D-17, r^2= 2.5D-01 + 13 1.099787 1 Xe px 10 0.676396 1 Xe px + 14 -0.424039 1 Xe py 11 -0.260795 1 Xe py + 7 -0.198415 1 Xe px 15 -0.159552 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.435977D+00 + MO Center= 4.2D-16, -1.9D-16, -4.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.845422 1 Xe dxy 23 -0.738273 1 Xe dxy - 30 0.273104 1 Xe dxz - - Vector 20 Occ=2.000000D+00 E=-2.435977D+00 - MO Center= 6.3D-17, 4.3D-16, -3.5D-16, r^2= 2.5D-01 + 33 1.039366 1 Xe dzz 28 -0.765758 1 Xe dxx + 27 -0.415805 1 Xe dzz 22 0.306346 1 Xe dxx + 31 -0.273608 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.435977D+00 + MO Center= -2.1D-16, 2.2D-16, -7.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.850844 1 Xe dyz 26 -0.740442 1 Xe dyz - 30 0.227376 1 Xe dxz - - Vector 21 Occ=2.000000D+00 E=-2.435977D+00 - MO Center= -2.4D-16, 6.0D-17, -1.0D-16, r^2= 2.5D-01 + 31 1.040403 1 Xe dyy 28 -0.757386 1 Xe dxx + 25 -0.416220 1 Xe dyy 22 0.302997 1 Xe dxx + 33 -0.283017 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.435977D+00 + MO Center= 2.3D-16, 4.1D-16, 2.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.827786 1 Xe dxz 24 -0.731217 1 Xe dxz - 29 -0.271702 1 Xe dxy 32 -0.229050 1 Xe dyz - - Vector 22 Occ=2.000000D+00 E=-2.435977D+00 - MO Center= 8.1D-16, -4.4D-16, -1.7D-16, r^2= 2.5D-01 + 29 1.233963 1 Xe dxy 30 1.117089 1 Xe dxz + 32 0.844729 1 Xe dyz 23 -0.493655 1 Xe dxy + 24 -0.446898 1 Xe dxz 26 -0.337939 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.435977D+00 + MO Center= -2.7D-16, 1.1D-16, -7.9D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.059282 1 Xe dxx 31 -0.681969 1 Xe dyy - 22 -0.423772 1 Xe dxx 33 -0.377313 1 Xe dzz - 25 0.272826 1 Xe dyy 27 0.150946 1 Xe dzz - - Vector 23 Occ=2.000000D+00 E=-2.435977D+00 - MO Center= -4.0D-16, -6.2D-16, 2.8D-16, r^2= 2.5D-01 + 30 1.491624 1 Xe dxz 29 -0.856081 1 Xe dxy + 32 -0.723709 1 Xe dyz 24 -0.596733 1 Xe dxz + 23 0.342481 1 Xe dxy 26 0.289524 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.435977D+00 + MO Center= -9.8D-17, -2.1D-16, 1.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.008774 1 Xe dzz 31 -0.832947 1 Xe dyy - 27 -0.403566 1 Xe dzz 25 0.333226 1 Xe dyy - 28 -0.175827 1 Xe dxx - - Vector 24 Occ=2.000000D+00 E=-7.480476D-01 - MO Center= 4.0D-15, -1.8D-14, -7.0D-16, r^2= 1.2D+00 + 32 1.498052 1 Xe dyz 29 -1.105991 1 Xe dxy + 26 -0.599305 1 Xe dyz 23 0.442459 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-7.480476D-01 + MO Center= 6.7D-16, -1.9D-15, -1.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.697477 1 Xe s 4 0.588208 1 Xe s 6 -0.442871 1 Xe s 3 -0.283188 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.529515D-01 - MO Center= -6.8D-15, -8.0D-15, -8.8D-16, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.529515D-01 + MO Center= -1.0D-15, 3.9D-15, 2.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.943586 1 Xe px 13 0.560559 1 Xe px - 10 0.252971 1 Xe px 19 0.234704 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-3.529515D-01 - MO Center= -4.1D-16, 9.4D-15, 4.4D-15, r^2= 1.7D+00 + 18 0.835297 1 Xe pz 15 0.496228 1 Xe pz + 17 0.399603 1 Xe py 14 0.237394 1 Xe py + 12 0.223939 1 Xe pz 21 0.207769 1 Xe pz + 16 -0.184444 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.529515D-01 + MO Center= 2.9D-16, -6.8D-16, 5.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.934684 1 Xe py 14 0.555271 1 Xe py - 11 0.250585 1 Xe py 20 0.232490 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-3.529515D-01 - MO Center= -1.8D-15, -2.5D-15, -9.7D-15, r^2= 1.7D+00 + 17 0.853017 1 Xe py 14 0.506754 1 Xe py + 18 -0.404353 1 Xe pz 15 -0.240215 1 Xe pz + 11 0.228690 1 Xe py 20 0.212176 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.529515D-01 + MO Center= -8.9D-16, 6.1D-16, -1.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.935213 1 Xe pz 15 0.555585 1 Xe pz - 12 0.250727 1 Xe pz 21 0.232622 1 Xe pz - - Vector 28 Occ=0.000000D+00 E= 1.825619D-01 - MO Center= -6.7D-14, 3.1D-13, 1.5D-14, r^2= 4.2D+00 + 16 0.925807 1 Xe px 13 0.549997 1 Xe px + 10 0.248205 1 Xe px 19 0.230282 1 Xe px + 18 0.173785 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 1.825620D-01 + MO Center= 6.9D-14, 9.3D-15, 1.5D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.992993 1 Xe s 5 1.740051 1 Xe s 34 -1.250346 1 Xe dxx 37 -1.250346 1 Xe dyy - 39 -1.250346 1 Xe dzz 4 0.731653 1 Xe s + 39 -1.250346 1 Xe dzz 4 0.731652 1 Xe s 28 0.665669 1 Xe dxx 31 0.665669 1 Xe dyy 33 0.665669 1 Xe dzz 3 -0.388055 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.289830D-01 - MO Center= -5.1D-14, -2.8D-13, 1.2D-14, r^2= 5.0D+00 + MO Center= -2.2D-14, -3.4D-14, 2.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.320958 1 Xe py 17 -1.198156 1 Xe py - 14 -0.482565 1 Xe py 19 0.220651 1 Xe px - 11 -0.206423 1 Xe py 16 -0.200139 1 Xe px - + 20 1.252682 1 Xe py 17 -1.136228 1 Xe py + 19 0.470070 1 Xe px 14 -0.457623 1 Xe py + 16 -0.426370 1 Xe px 11 -0.195753 1 Xe py + 13 -0.171723 1 Xe px + Vector 30 Occ=0.000000D+00 E= 2.289830D-01 - MO Center= 1.1D-13, -2.2D-14, 8.7D-16, r^2= 5.0D+00 + MO Center= -2.6D-14, 9.2D-15, 2.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.321292 1 Xe px 16 -1.198459 1 Xe px - 13 -0.482687 1 Xe px 20 -0.220538 1 Xe py - 10 -0.206475 1 Xe px 17 0.200036 1 Xe py - + 19 0.983656 1 Xe px 16 -0.892211 1 Xe px + 21 -0.810824 1 Xe pz 18 0.735446 1 Xe pz + 20 -0.411692 1 Xe py 17 0.373420 1 Xe py + 13 -0.359344 1 Xe px 15 0.296206 1 Xe pz + 10 -0.153713 1 Xe px 14 0.150397 1 Xe py + Vector 31 Occ=0.000000D+00 E= 2.289830D-01 - MO Center= -2.5D-15, 3.4D-15, -2.3D-14, r^2= 5.0D+00 + MO Center= -3.1D-14, 3.3D-15, -4.1D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.339239 1 Xe pz 18 -1.214738 1 Xe pz - 15 -0.489243 1 Xe pz 12 -0.209279 1 Xe pz - + 21 1.064304 1 Xe pz 18 -0.965362 1 Xe pz + 19 0.778434 1 Xe px 16 -0.706068 1 Xe px + 15 -0.388806 1 Xe pz 13 -0.284373 1 Xe px + 20 -0.236224 1 Xe py 17 0.214263 1 Xe py + 12 -0.166316 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 3.170677D-01 - MO Center= 2.4D-15, -7.8D-16, -1.9D-15, r^2= 1.9D+00 + MO Center= 1.7D-15, 4.2D-15, 1.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.578922 1 Xe dxz 38 -0.749565 1 Xe dyz - 30 0.537901 1 Xe dxz 35 -0.485881 1 Xe dxy - 32 -0.255359 1 Xe dyz 24 -0.191407 1 Xe dxz - 29 -0.165528 1 Xe dxy - + 35 1.694298 1 Xe dxy 29 0.577206 1 Xe dxy + 38 0.537469 1 Xe dyz 36 0.380527 1 Xe dxz + 23 -0.205394 1 Xe dxy 32 0.183103 1 Xe dyz + Vector 33 Occ=0.000000D+00 E= 3.170677D-01 - MO Center= -2.3D-15, 2.1D-15, 1.9D-16, r^2= 1.9D+00 + MO Center= 1.2D-14, 6.0D-15, -2.7D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.976309 1 Xe dxy 38 0.831568 1 Xe dyz - 36 0.742688 1 Xe dxz 34 -0.603580 1 Xe dxx - 37 0.363277 1 Xe dyy 29 0.332605 1 Xe dxy - 32 0.283295 1 Xe dyz 30 0.253016 1 Xe dxz - 39 0.240304 1 Xe dzz 28 -0.205625 1 Xe dxx - + 38 1.640438 1 Xe dyz 35 -0.626048 1 Xe dxy + 32 0.558858 1 Xe dyz 36 0.470472 1 Xe dxz + 29 -0.213279 1 Xe dxy 26 -0.198865 1 Xe dyz + 30 0.160279 1 Xe dxz + Vector 34 Occ=0.000000D+00 E= 3.170677D-01 - MO Center= 3.3D-15, -5.7D-16, 1.5D-15, r^2= 1.9D+00 + MO Center= -2.4D-15, 5.9D-16, -1.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.825477 1 Xe dyy 34 -0.701759 1 Xe dxx - 38 -0.696644 1 Xe dyz 35 -0.474987 1 Xe dxy - 36 -0.463705 1 Xe dxz 31 0.281220 1 Xe dyy - 28 -0.239072 1 Xe dxx 32 -0.237330 1 Xe dyz - 29 -0.161817 1 Xe dxy 30 -0.157973 1 Xe dxz - + 36 1.714109 1 Xe dxz 30 0.583956 1 Xe dxz + 38 -0.569567 1 Xe dyz 24 -0.207795 1 Xe dxz + 35 -0.204297 1 Xe dxy 32 -0.194038 1 Xe dyz + Vector 35 Occ=0.000000D+00 E= 3.170677D-01 - MO Center= 7.9D-15, 4.0D-17, 8.0D-15, r^2= 1.9D+00 + MO Center= 5.9D-16, 1.1D-16, 2.3D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.989091 1 Xe dzz 38 -0.578500 1 Xe dyz - 37 -0.535987 1 Xe dyy 34 -0.453104 1 Xe dxx - 33 0.336959 1 Xe dzz 32 -0.197081 1 Xe dyz - 31 -0.182598 1 Xe dyy 36 -0.164139 1 Xe dxz - 28 -0.154362 1 Xe dxx - + 37 -0.926699 1 Xe dyy 34 0.889965 1 Xe dxx + 31 -0.315704 1 Xe dyy 28 0.303190 1 Xe dxx + Vector 36 Occ=0.000000D+00 E= 3.170677D-01 - MO Center= 7.8D-15, 7.8D-15, -5.7D-15, r^2= 1.9D+00 + MO Center= -1.7D-15, 4.6D-16, 5.9D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.374229 1 Xe dxy 38 -1.109500 1 Xe dyz - 29 0.468167 1 Xe dxy 32 -0.377980 1 Xe dyz - 39 -0.214261 1 Xe dzz 34 0.192753 1 Xe dxx - 23 -0.166593 1 Xe dxy - + 39 1.048852 1 Xe dzz 34 -0.556238 1 Xe dxx + 37 -0.492613 1 Xe dyy 33 0.357318 1 Xe dzz + 28 -0.189497 1 Xe dxx 31 -0.167821 1 Xe dyy + Vector 37 Occ=0.000000D+00 E= 1.198978D+00 - MO Center= 5.9D-16, -3.0D-15, -4.4D-16, r^2= 2.8D+00 + MO Center= -1.0D-15, -1.2D-16, -4.4D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.793046 1 Xe s 34 -2.743084 1 Xe dxx + 6 5.793047 1 Xe s 34 -2.743084 1 Xe dxx 37 -2.743084 1 Xe dyy 39 -2.743084 1 Xe dzz 28 1.526596 1 Xe dxx 31 1.526596 1 Xe dyy - 33 1.526596 1 Xe dzz 5 -1.389150 1 Xe s - 4 1.295122 1 Xe s 2 -0.152798 1 Xe s + 33 1.526596 1 Xe dzz 5 -1.389149 1 Xe s + 4 1.295121 1 Xe s 2 -0.152798 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.346129D+00 + MO Center= -1.6D-16, -8.5D-17, -5.5D-18, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.124538 1 Xe pz 12 0.691619 1 Xe pz + 13 0.346236 1 Xe px 10 0.212944 1 Xe px + 9 -0.202881 1 Xe pz 14 -0.174159 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.346129D+00 + MO Center= -8.0D-16, -5.6D-17, -2.1D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.137718 1 Xe px 10 0.699725 1 Xe px + 15 -0.338461 1 Xe pz 12 -0.208162 1 Xe pz + 7 -0.205258 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.435977D+00 + MO Center= 3.9D-16, -9.3D-17, 3.6D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.963129 1 Xe dxx 33 -0.893975 1 Xe dzz + 22 -0.385306 1 Xe dxx 27 0.357640 1 Xe dzz + + Vector 20 Occ=1.000000D+00 E=-2.435977D+00 + MO Center= -2.9D-17, 1.6D-15, 2.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.062687 1 Xe dyy 33 -0.579067 1 Xe dzz + 28 -0.483620 1 Xe dxx 25 -0.425134 1 Xe dyy + 30 0.279404 1 Xe dxz 27 0.231659 1 Xe dzz + 22 0.193475 1 Xe dxx + + Vector 21 Occ=1.000000D+00 E=-2.435977D+00 + MO Center= 3.8D-16, 9.7D-17, -8.0D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.788048 1 Xe dxy 23 -0.715320 1 Xe dxy + 32 -0.437436 1 Xe dyz 30 0.304770 1 Xe dxz + 26 0.174999 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.435977D+00 + MO Center= 4.1D-16, 9.1D-17, 1.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.762326 1 Xe dxz 24 -0.705030 1 Xe dxz + 29 -0.382705 1 Xe dxy 32 -0.377476 1 Xe dyz + 23 0.153103 1 Xe dxy 26 0.151011 1 Xe dyz + 31 -0.150398 1 Xe dyy 33 0.150823 1 Xe dzz + + Vector 23 Occ=1.000000D+00 E=-2.435977D+00 + MO Center= 6.0D-18, 3.2D-17, -1.2D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.773757 1 Xe dyz 26 -0.709602 1 Xe dyz + 30 0.437518 1 Xe dxz 29 0.363247 1 Xe dxy + 24 -0.175032 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-7.480476D-01 + MO Center= 1.2D-15, -2.8D-15, -9.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.697477 1 Xe s 4 0.588208 1 Xe s + 6 -0.442871 1 Xe s 3 -0.283188 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.529515D-01 + MO Center= 2.2D-15, 5.3D-15, -4.3D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.926829 1 Xe pz 15 0.550604 1 Xe pz + 12 0.248479 1 Xe pz 21 0.230536 1 Xe pz + 17 0.164414 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.529515D-01 + MO Center= -3.1D-16, -2.0D-15, 2.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.757386 1 Xe py 16 -0.556446 1 Xe px + 14 0.449943 1 Xe py 13 -0.330570 1 Xe px + 11 0.203052 1 Xe py 20 0.188390 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.529515D-01 + MO Center= 6.4D-16, -4.4D-16, 5.1D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.759218 1 Xe px 17 0.539220 1 Xe py + 13 0.451031 1 Xe px 14 0.320336 1 Xe py + 10 0.203543 1 Xe px 19 0.188845 1 Xe px + 18 -0.155738 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 1.825620D-01 + MO Center= 5.8D-14, -2.8D-13, 1.3D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.992993 1 Xe s 5 1.740051 1 Xe s + 34 -1.250346 1 Xe dxx 37 -1.250346 1 Xe dyy + 39 -1.250346 1 Xe dzz 4 0.731652 1 Xe s + 28 0.665669 1 Xe dxx 31 0.665669 1 Xe dyy + 33 0.665669 1 Xe dzz 3 -0.388055 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.289830D-01 + MO Center= -6.5D-14, 2.5D-13, 5.4D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.265447 1 Xe py 17 -1.147806 1 Xe py + 14 -0.462286 1 Xe py 19 -0.363409 1 Xe px + 16 0.329625 1 Xe px 21 0.247150 1 Xe pz + 18 -0.224174 1 Xe pz 11 -0.197748 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 2.289830D-01 + MO Center= 3.4D-14, 9.4D-15, -2.0D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.280332 1 Xe px 16 -1.161307 1 Xe px + 13 -0.467724 1 Xe px 20 0.384501 1 Xe py + 17 -0.348756 1 Xe py 10 -0.200074 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.289830D-01 + MO Center= -8.0D-15, 5.6D-14, -1.8D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.313776 1 Xe pz 18 -1.191642 1 Xe pz + 15 -0.479941 1 Xe pz 20 -0.212858 1 Xe py + 12 -0.205300 1 Xe pz 17 0.193070 1 Xe py + 19 0.152280 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 3.170677D-01 + MO Center= -1.3D-15, -6.0D-15, 2.6D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.791902 1 Xe dxy 29 0.610458 1 Xe dxy + 38 -0.305354 1 Xe dyz 23 -0.217226 1 Xe dxy + + Vector 33 Occ=0.000000D+00 E= 3.170677D-01 + MO Center= -9.3D-16, 4.5D-16, 4.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.663490 1 Xe dxz 38 -0.724328 1 Xe dyz + 30 0.566711 1 Xe dxz 32 -0.246761 1 Xe dyz + 24 -0.201659 1 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.170677D-01 + MO Center= -1.8D-14, -3.2D-14, -1.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.638753 1 Xe dyz 36 0.732658 1 Xe dxz + 32 0.558283 1 Xe dyz 35 0.284455 1 Xe dxy + 30 0.249599 1 Xe dxz 26 -0.198660 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.170677D-01 + MO Center= 3.2D-15, 7.2D-16, -5.7D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.994569 1 Xe dzz 34 -0.787443 1 Xe dxx + 33 0.338825 1 Xe dzz 28 -0.268263 1 Xe dxx + 37 -0.207126 1 Xe dyy + + Vector 36 Occ=0.000000D+00 E= 3.170677D-01 + MO Center= -5.4D-15, -6.9D-15, 4.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.028674 1 Xe dyy 34 -0.693744 1 Xe dxx + 31 0.350444 1 Xe dyy 39 -0.334930 1 Xe dzz + 28 -0.236342 1 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.198978D+00 + MO Center= -3.7D-16, 1.4D-15, -5.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.793047 1 Xe s 34 -2.743084 1 Xe dxx + 37 -2.743084 1 Xe dyy 39 -2.743084 1 Xe dzz + 28 1.526596 1 Xe dxx 31 1.526596 1 Xe dyy + 33 1.526596 1 Xe dzz 5 -1.389149 1 Xe s + 4 1.295121 1 Xe s 2 -0.152798 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.9s wall: 14.9s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 8 9 7 11 + overlap 1.000 1.000 0.777 0.818 0.892 1.000 0.877 0.705 0.820 0.808 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 10 12 14 15 16 17 18 19 20 + overlap 0.683 0.700 0.687 0.594 1.000 0.837 0.923 0.900 0.947 0.946 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 23 22 21 24 25 26 27 28 29 30 + overlap 0.700 0.932 0.748 1.000 0.927 0.755 0.797 1.000 0.779 0.653 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 34 33 36 35 37 38 39 + overlap 0.873 0.868 0.864 0.995 0.958 0.958 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.58E-4 2.60E-4 2.63E-4 5.26E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.0 1.0 1.0 1.0 1.0 1.0 0.21 0.0 0.0 0.0 +dft:xcrho 45 52 60 0.13 0.13 0.14 0.13 0.13 0.14 2.33E-3 0.0 0.0 0.0 +dft:tabcd 45 52 58 0.19 0.19 0.20 0.19 0.19 0.20 3.49E-3 0.0 0.0 0.0 +dft:ebf 45 52 60 4.60E-2 4.82E-2 5.00E-2 4.86E-2 4.97E-2 5.19E-2 8.65E-4 0.0 0.0 0.0 +dft:excf 45 52 58 0.12 0.13 0.14 0.13 0.13 0.14 2.38E-3 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.50E-3 3.00E-3 2.82E-3 2.82E-3 2.83E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.29E-5 4.42E-5 4.70E-5 9.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.60E-3 1.60E-3 1.60E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 5.12E-3 5.12E-3 5.12E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.0 1.0 1.0 1.0 1.0 1.0 0.21 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.75E-3 5.00E-3 4.76E-3 4.86E-3 4.89E-3 6.43E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 9.50E-3 1.20E-2 1.22E-2 1.22E-2 1.22E-2 1.22E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 +dft:total 1 1 1 1.2 1.2 1.2 1.3 1.3 1.3 1.3 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.00D-04s + + + Task times cpu: 1.2s wall: 1.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F T 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F T T F 0.000000 1.000000 + 40 F F F F F 0.000000 0.000000 + 41 T T F F F 1.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -25239,12 +40648,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.000 + Becke 1997-D Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -25256,7 +40666,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25271,7 +40681,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -25280,17 +40690,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 B97-D (S Grimme, J.Comp.Chem. 27, 1787 (2006) doi:10.1002/jcc.20495) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -25299,210 +40704,227 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 88.0 + Time prior to 1st pass: 88.0 - Time after variat. SCF: 1055.0 - Time prior to 1st pass: 1055.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7238.1233710644 -7.24D+03 2.49D-02 6.84D+00 1057.3 - d= 0,ls=0.0,diis 2 -7238.1314211215 -8.05D-03 1.16D-02 1.46D-02 1059.7 - d= 0,ls=0.0,diis 3 -7238.1323907129 -9.70D-04 4.90D-03 7.90D-03 1062.0 - d= 0,ls=0.0,diis 4 -7238.1335909415 -1.20D-03 3.71D-05 1.32D-07 1064.3 - d= 0,ls=0.0,diis 5 -7238.1335909655 -2.39D-08 8.71D-06 1.88D-08 1066.6 + d= 0,ls=0.0,diis 1 -7238.1233705791 -7.24D+03 1.25D-02 1.71D+00 88.2 + 1.25D-02 1.71D+00 + d= 0,ls=0.0,diis 2 -7238.1314206555 -8.05D-03 5.79D-03 3.64D-03 88.4 + 5.79D-03 3.64D-03 + d= 0,ls=0.0,diis 3 -7238.1323907560 -9.70D-04 2.45D-03 1.98D-03 88.6 + 2.45D-03 1.98D-03 + d= 0,ls=0.0,diis 4 -7238.1335909400 -1.20D-03 1.86D-05 3.30D-08 88.8 + 1.86D-05 3.30D-08 + d= 0,ls=0.0,diis 5 -7238.1335909640 -2.40D-08 4.36D-06 4.73D-09 89.0 + 4.36D-06 4.73D-09 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -7238.133590965454 - One electron energy = -9933.715888166642 - Coulomb energy = 2881.379357128746 - Exchange-Corr. energy = -185.797059927557 + Total DFT energy = -7238.133590964001 + One electron energy = -9933.715882029059 + Coulomb energy = 2881.379350801890 + Exchange-Corr. energy = -185.797059736832 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000031843 - Total iterative time = 11.7s + Total iterative time = 1.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.140151D+00 - MO Center= 2.8D-16, 1.8D-16, -1.2D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.140151D+00 + MO Center= -1.4D-16, 1.6D-16, 5.4D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.860945 1 Xe px 15 -0.822095 1 Xe pz - 10 0.528895 1 Xe px 12 -0.505029 1 Xe pz - 7 -0.154959 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-5.140151D+00 - MO Center= 2.9D-16, -5.8D-16, -6.8D-17, r^2= 1.9D-01 + 14 0.978607 1 Xe py 15 -0.657601 1 Xe pz + 11 0.601177 1 Xe py 12 -0.403977 1 Xe pz + 8 -0.176137 1 Xe py 13 -0.169206 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.140151D+00 + MO Center= 3.8D-16, -6.0D-16, -9.6D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.142293 1 Xe py 11 0.701733 1 Xe py - 13 0.259902 1 Xe px 15 0.215312 1 Xe pz - 8 -0.205598 1 Xe py 10 0.159663 1 Xe px - - Vector 19 Occ=2.000000D+00 E=-2.342198D+00 - MO Center= -5.6D-16, 7.6D-17, -8.5D-17, r^2= 2.5D-01 + 15 0.993034 1 Xe pz 14 0.650703 1 Xe py + 12 0.610041 1 Xe pz 11 0.399739 1 Xe py + 9 -0.178734 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.342198D+00 + MO Center= 1.6D-16, 1.5D-17, -2.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.584358 1 Xe dxz 29 -0.888614 1 Xe dxy - 24 -0.632424 1 Xe dxz 32 0.412422 1 Xe dyz - 23 0.354706 1 Xe dxy 26 -0.164626 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.342198D+00 - MO Center= 3.2D-17, 3.8D-16, 5.6D-17, r^2= 2.5D-01 + 28 1.032034 1 Xe dxx 33 -0.782515 1 Xe dzz + 22 -0.411954 1 Xe dxx 27 0.312354 1 Xe dzz + 31 -0.249519 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.342198D+00 + MO Center= -1.9D-16, 4.2D-17, -4.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.054554 1 Xe dyy 28 -0.708958 1 Xe dxx - 25 -0.420944 1 Xe dyy 33 -0.345596 1 Xe dzz - 22 0.282993 1 Xe dxx 30 -0.151038 1 Xe dxz - - Vector 21 Occ=2.000000D+00 E=-2.342198D+00 - MO Center= -3.2D-17, 1.2D-16, 2.1D-16, r^2= 2.5D-01 + 31 1.028858 1 Xe dyy 33 -0.734315 1 Xe dzz + 25 -0.410686 1 Xe dyy 27 0.293115 1 Xe dzz + 28 -0.294542 1 Xe dxx 29 -0.266388 1 Xe dxy + 32 0.221029 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.342198D+00 + MO Center= 1.3D-16, -1.4D-16, -1.3D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.807883 1 Xe dyz 26 -0.721648 1 Xe dyz - 30 -0.474903 1 Xe dxz 24 0.189566 1 Xe dxz - - Vector 22 Occ=2.000000D+00 E=-2.342198D+00 - MO Center= -2.1D-16, 9.5D-17, 1.8D-17, r^2= 2.5D-01 + 29 1.755947 1 Xe dxy 23 -0.700916 1 Xe dxy + 30 -0.443521 1 Xe dxz 32 -0.364869 1 Xe dyz + 24 0.177039 1 Xe dxz 31 0.163484 1 Xe dyy + + Vector 22 Occ=1.000000D+00 E=-2.342198D+00 + MO Center= -2.4D-16, -1.4D-16, -3.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.635942 1 Xe dxy 30 0.856289 1 Xe dxz - 23 -0.653015 1 Xe dxy 24 -0.341803 1 Xe dxz - 32 0.230244 1 Xe dyz - - Vector 23 Occ=2.000000D+00 E=-2.342198D+00 - MO Center= -2.9D-16, -9.0D-17, 8.3D-18, r^2= 2.5D-01 + 32 1.327160 1 Xe dyz 30 1.177431 1 Xe dxz + 29 0.580120 1 Xe dxy 26 -0.529759 1 Xe dyz + 24 -0.469992 1 Xe dxz 23 -0.231565 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.342198D+00 + MO Center= -2.4D-17, -4.4D-18, 8.8D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.017918 1 Xe dzz 28 -0.807137 1 Xe dxx - 27 -0.406320 1 Xe dzz 22 0.322183 1 Xe dxx - 31 -0.210781 1 Xe dyy 29 -0.165600 1 Xe dxy - - Vector 24 Occ=2.000000D+00 E=-6.674613D-01 - MO Center= 2.2D-16, 1.1D-15, -3.5D-16, r^2= 1.2D+00 + 30 1.380337 1 Xe dxz 32 -1.239616 1 Xe dyz + 24 -0.550986 1 Xe dxz 26 0.494814 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-6.674613D-01 + MO Center= 4.6D-15, 7.9D-15, 1.0D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.696684 1 Xe s 4 0.670677 1 Xe s 6 -0.425862 1 Xe s 3 -0.289241 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.038980D-01 - MO Center= -1.3D-14, 1.5D-16, 2.4D-14, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.038980D-01 + MO Center= 1.5D-14, 5.8D-16, -6.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.944421 1 Xe px 13 0.557521 1 Xe px - 10 0.251188 1 Xe px 19 0.225647 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-3.038980D-01 - MO Center= 1.8D-15, 3.8D-15, -2.1D-15, r^2= 1.7D+00 + 16 0.738110 1 Xe px 18 -0.594228 1 Xe pz + 13 0.435730 1 Xe px 15 -0.350792 1 Xe pz + 10 0.196315 1 Xe px 19 0.176354 1 Xe px + 12 -0.158047 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.038980D-01 + MO Center= 3.6D-15, -3.4D-15, 3.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.944265 1 Xe pz 15 0.557430 1 Xe pz - 12 0.251147 1 Xe pz 21 0.225610 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-3.038980D-01 - MO Center= 2.0D-15, -7.4D-15, -8.3D-16, r^2= 1.7D+00 + 17 0.943506 1 Xe py 14 0.556982 1 Xe py + 11 0.250945 1 Xe py 20 0.225429 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.038980D-01 + MO Center= -4.3D-15, -2.2D-15, 1.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.950847 1 Xe py 14 0.561315 1 Xe py - 11 0.252897 1 Xe py 20 0.227183 1 Xe py - + 18 0.732908 1 Xe pz 16 0.599669 1 Xe px + 15 0.432659 1 Xe pz 13 0.354004 1 Xe px + 12 0.194932 1 Xe pz 21 0.175111 1 Xe pz + 10 0.159494 1 Xe px + Vector 28 Occ=0.000000D+00 E= 1.519852D-01 - MO Center= 1.4D-13, -2.2D-13, -3.3D-13, r^2= 4.1D+00 + MO Center= -2.5D-13, 1.1D-13, -2.7D-13, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.858340 1 Xe s 5 1.750339 1 Xe s - 34 -1.186207 1 Xe dxx 37 -1.186207 1 Xe dyy - 39 -1.186207 1 Xe dzz 4 0.731547 1 Xe s + 34 -1.186208 1 Xe dxx 37 -1.186208 1 Xe dyy + 39 -1.186208 1 Xe dzz 4 0.731546 1 Xe s 28 0.648795 1 Xe dxx 31 0.648795 1 Xe dyy 33 0.648795 1 Xe dzz 3 -0.387289 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 1.891640D-01 - MO Center= -2.7D-14, 3.3D-13, 6.6D-14, r^2= 5.0D+00 + MO Center= 3.8D-14, 3.0D-14, -1.8D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.296114 1 Xe py 17 -1.169254 1 Xe py - 14 -0.468571 1 Xe py 21 0.288297 1 Xe pz - 18 -0.260079 1 Xe pz 11 -0.200130 1 Xe py - 19 -0.187057 1 Xe px 16 0.168749 1 Xe px - + 19 1.004271 1 Xe px 16 -0.905976 1 Xe px + 20 0.848180 1 Xe py 17 -0.765163 1 Xe py + 13 -0.363064 1 Xe px 14 -0.306634 1 Xe py + 21 -0.264667 1 Xe pz 18 0.238762 1 Xe pz + 10 -0.155067 1 Xe px + Vector 30 Occ=0.000000D+00 E= 1.891640D-01 - MO Center= -5.8D-14, -6.6D-14, 2.9D-13, r^2= 5.0D+00 + MO Center= -2.2D-14, 6.9D-14, 1.6D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.293978 1 Xe pz 18 -1.167327 1 Xe pz - 15 -0.467799 1 Xe pz 20 -0.311393 1 Xe py - 17 0.280915 1 Xe py 12 -0.199800 1 Xe pz - 19 -0.163322 1 Xe px - + 21 1.196061 1 Xe pz 18 -1.078994 1 Xe pz + 20 0.580382 1 Xe py 17 -0.523576 1 Xe py + 15 -0.432400 1 Xe pz 14 -0.209820 1 Xe py + 12 -0.184681 1 Xe pz 19 -0.174963 1 Xe px + 16 0.157838 1 Xe px + Vector 31 Occ=0.000000D+00 E= 1.891640D-01 - MO Center= -6.5D-14, -6.3D-15, -1.0D-15, r^2= 5.0D+00 + MO Center= 2.1D-13, -2.2D-13, 1.3D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.317708 1 Xe px 16 -1.188734 1 Xe px - 13 -0.476378 1 Xe px 10 -0.203464 1 Xe px - 21 0.201306 1 Xe pz 18 -0.181603 1 Xe pz - + 19 0.871118 1 Xe px 20 -0.861258 1 Xe py + 16 -0.785855 1 Xe px 17 0.776961 1 Xe py + 21 0.545350 1 Xe pz 18 -0.491973 1 Xe pz + 13 -0.314926 1 Xe px 14 0.311362 1 Xe py + 15 -0.197155 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 2.704847D-01 - MO Center= -3.5D-15, 5.4D-15, -6.0D-15, r^2= 1.9D+00 + MO Center= -1.6D-15, -4.5D-15, -2.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.147280 1 Xe dxy 39 0.688182 1 Xe dzz - 34 -0.644191 1 Xe dxx 38 -0.446980 1 Xe dyz - 29 0.386495 1 Xe dxy 33 0.231834 1 Xe dzz - 28 -0.217014 1 Xe dxx 32 -0.150578 1 Xe dyz - + 35 1.475889 1 Xe dxy 36 0.931637 1 Xe dxz + 29 0.497196 1 Xe dxy 30 0.313849 1 Xe dxz + 39 -0.290105 1 Xe dzz 37 0.178615 1 Xe dyy + 23 -0.176382 1 Xe dxy + Vector 33 Occ=0.000000D+00 E= 2.704847D-01 - MO Center= 3.0D-14, -5.3D-14, -2.6D-14, r^2= 1.9D+00 + MO Center= 5.1D-16, -4.5D-16, -2.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.961028 1 Xe dyy 36 0.710080 1 Xe dxz - 34 -0.530885 1 Xe dxx 39 -0.430144 1 Xe dzz - 31 0.323750 1 Xe dyy 30 0.239211 1 Xe dxz - 28 -0.178844 1 Xe dxx - + 34 1.034952 1 Xe dxx 39 -0.582334 1 Xe dzz + 37 -0.452618 1 Xe dyy 28 0.348653 1 Xe dxx + 35 -0.253210 1 Xe dxy 33 -0.196176 1 Xe dzz + 31 -0.152477 1 Xe dyy + Vector 34 Occ=0.000000D+00 E= 2.704847D-01 - MO Center= 2.1D-15, 1.4D-14, -2.2D-14, r^2= 1.9D+00 + MO Center= -3.9D-15, 1.0D-14, -1.0D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.579243 1 Xe dxz 30 0.532014 1 Xe dxz - 38 0.471996 1 Xe dyz 37 -0.418161 1 Xe dyy - 39 0.295121 1 Xe dzz 24 -0.188734 1 Xe dxz - 35 -0.183282 1 Xe dxy 32 0.159006 1 Xe dyz - + 37 0.921234 1 Xe dyy 39 -0.801915 1 Xe dzz + 35 -0.505352 1 Xe dxy 31 0.310344 1 Xe dyy + 33 -0.270148 1 Xe dzz 38 -0.190439 1 Xe dyz + 29 -0.170242 1 Xe dxy + Vector 35 Occ=0.000000D+00 E= 2.704847D-01 - MO Center= 1.7D-15, -2.2D-15, -1.7D-18, r^2= 1.9D+00 + MO Center= 1.6D-15, 4.2D-15, 2.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.439092 1 Xe dyz 36 -0.546220 1 Xe dxz - 32 0.484800 1 Xe dyz 34 -0.453874 1 Xe dxx - 39 0.420309 1 Xe dzz 35 -0.409449 1 Xe dxy - 30 -0.184010 1 Xe dxz 26 -0.171985 1 Xe dyz - 28 -0.152901 1 Xe dxx - + 36 1.358322 1 Xe dxz 38 -0.873972 1 Xe dyz + 35 -0.767862 1 Xe dxy 30 0.457590 1 Xe dxz + 32 -0.294423 1 Xe dyz 29 -0.258677 1 Xe dxy + 39 0.184072 1 Xe dzz 24 -0.162332 1 Xe dxz + Vector 36 Occ=0.000000D+00 E= 2.704847D-01 - MO Center= -7.4D-15, -5.3D-15, -1.3D-15, r^2= 1.9D+00 + MO Center= 7.7D-16, 4.6D-15, 1.2D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.336803 1 Xe dxy 38 0.889699 1 Xe dyz - 29 0.450341 1 Xe dxy 34 0.428441 1 Xe dxx - 39 -0.423259 1 Xe dzz 32 0.299721 1 Xe dyz - 23 -0.159760 1 Xe dxy - + 38 1.579365 1 Xe dyz 36 0.767502 1 Xe dxz + 32 0.532055 1 Xe dyz 35 -0.466058 1 Xe dxy + 30 0.258555 1 Xe dxz 26 -0.188749 1 Xe dyz + 29 -0.157005 1 Xe dxy + Vector 37 Occ=0.000000D+00 E= 1.117510D+00 - MO Center= 5.2D-16, 3.5D-16, 1.6D-15, r^2= 2.8D+00 + MO Center= 1.0D-15, -2.0D-16, 2.4D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.884987 1 Xe s 34 -2.755112 1 Xe dxx @@ -25510,22 +40932,329 @@ set dft:direct F 28 1.477412 1 Xe dxx 31 1.477412 1 Xe dyy 33 1.477412 1 Xe dzz 5 -1.288797 1 Xe s 4 1.200545 1 Xe s 2 -0.154058 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.140151D+00 + MO Center= 4.1D-16, -6.5D-16, -2.9D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.145072 1 Xe py 11 0.703440 1 Xe py + 13 -0.281869 1 Xe px 8 -0.206098 1 Xe py + 10 -0.173158 1 Xe px 15 0.167638 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.140151D+00 + MO Center= -1.8D-15, 1.2D-16, 1.2D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.157262 1 Xe px 10 0.710929 1 Xe px + 14 0.277986 1 Xe py 7 -0.208292 1 Xe px + 11 0.170772 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.342198D+00 + MO Center= -1.9D-16, 2.9D-17, 3.9D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.064284 1 Xe dzz 31 -0.666867 1 Xe dyy + 27 -0.424827 1 Xe dzz 28 -0.397416 1 Xe dxx + 25 0.266192 1 Xe dyy 22 0.158636 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.342198D+00 + MO Center= 1.8D-15, -2.6D-16, 1.3D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.001175 1 Xe dxx 31 -0.838898 1 Xe dyy + 22 -0.399636 1 Xe dxx 25 0.334861 1 Xe dyy + 33 -0.162277 1 Xe dzz 29 0.153009 1 Xe dxy + + Vector 21 Occ=1.000000D+00 E=-2.342198D+00 + MO Center= 8.5D-17, -5.2D-17, 2.0D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.822575 1 Xe dxy 23 -0.727513 1 Xe dxy + 32 0.386889 1 Xe dyz 26 -0.154433 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.342198D+00 + MO Center= 4.0D-19, -1.4D-16, 1.5D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.798588 1 Xe dyz 26 -0.717938 1 Xe dyz + 29 -0.374737 1 Xe dxy 30 -0.308858 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.342198D+00 + MO Center= 2.9D-16, 1.8D-17, 5.2D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.842477 1 Xe dxz 24 -0.735457 1 Xe dxz + 32 0.301533 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-6.674613D-01 + MO Center= 4.9D-15, 8.5D-15, 6.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.696684 1 Xe s 4 0.670677 1 Xe s + 6 -0.425862 1 Xe s 3 -0.289241 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.038980D-01 + MO Center= 2.7D-15, 2.0D-15, 3.0D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.681411 1 Xe py 18 -0.483865 1 Xe pz + 16 -0.453893 1 Xe px 14 0.402259 1 Xe py + 15 -0.285641 1 Xe pz 13 -0.267947 1 Xe px + 11 0.181235 1 Xe py 20 0.162807 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.038980D-01 + MO Center= -5.0D-15, -2.7D-16, -2.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.798740 1 Xe pz 17 0.508695 1 Xe py + 15 0.471522 1 Xe pz 14 0.300299 1 Xe py + 12 0.212441 1 Xe pz 21 0.190840 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.038980D-01 + MO Center= 2.4D-16, 1.0D-14, -2.7D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.831107 1 Xe px 13 0.490628 1 Xe px + 17 0.425880 1 Xe py 14 0.251410 1 Xe py + 10 0.221050 1 Xe px 19 0.198574 1 Xe px + 18 -0.179873 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 1.519852D-01 + MO Center= -8.8D-16, 1.6D-13, -1.2D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.858340 1 Xe s 5 1.750339 1 Xe s + 34 -1.186208 1 Xe dxx 37 -1.186208 1 Xe dyy + 39 -1.186208 1 Xe dzz 4 0.731546 1 Xe s + 28 0.648795 1 Xe dxx 31 0.648795 1 Xe dyy + 33 0.648795 1 Xe dzz 3 -0.387289 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.891640D-01 + MO Center= 7.6D-14, -2.0D-15, 9.4D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.170861 1 Xe pz 18 -1.056261 1 Xe pz + 19 0.646288 1 Xe px 16 -0.583031 1 Xe px + 15 -0.423290 1 Xe pz 13 -0.233646 1 Xe px + 12 -0.180790 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.891640D-01 + MO Center= -3.9D-14, 3.2D-15, 2.2D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.174063 1 Xe px 16 -1.059149 1 Xe px + 21 -0.639520 1 Xe pz 18 0.576926 1 Xe pz + 13 -0.424447 1 Xe px 15 0.231199 1 Xe pz + 10 -0.181284 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.891640D-01 + MO Center= 1.6D-15, -1.7D-13, 2.6D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.333415 1 Xe py 17 -1.202904 1 Xe py + 14 -0.482056 1 Xe py 11 -0.205890 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.704847D-01 + MO Center= 2.3D-15, -5.4D-15, 1.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.010922 1 Xe dxx 37 -0.736688 1 Xe dyy + 28 0.340558 1 Xe dxx 39 -0.274234 1 Xe dzz + 31 -0.248175 1 Xe dyy + + Vector 33 Occ=0.000000D+00 E= 2.704847D-01 + MO Center= -1.5D-15, -5.3D-15, -4.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.250503 1 Xe dxy 39 -0.717575 1 Xe dzz + 37 0.545541 1 Xe dyy 29 0.421268 1 Xe dxy + 33 -0.241736 1 Xe dzz 36 0.236838 1 Xe dxz + 31 0.183781 1 Xe dyy 34 0.172034 1 Xe dxx + + Vector 34 Occ=0.000000D+00 E= 2.704847D-01 + MO Center= -1.2D-15, -5.1D-15, -5.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.773804 1 Xe dyz 32 0.597557 1 Xe dyz + 36 0.393329 1 Xe dxz 26 -0.211986 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 2.704847D-01 + MO Center= -3.8D-14, -4.2D-16, -1.6D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.753267 1 Xe dxz 30 0.590639 1 Xe dxz + 38 -0.394569 1 Xe dyz 24 -0.209532 1 Xe dxz + + Vector 36 Occ=0.000000D+00 E= 2.704847D-01 + MO Center= -3.1D-15, 1.3D-15, 3.0D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.309441 1 Xe dxy 39 0.709811 1 Xe dzz + 37 -0.492386 1 Xe dyy 29 0.441123 1 Xe dxy + 33 0.239121 1 Xe dzz 34 -0.217426 1 Xe dxx + 31 -0.165874 1 Xe dyy 23 -0.156490 1 Xe dxy + + Vector 37 Occ=0.000000D+00 E= 1.117510D+00 + MO Center= -3.1D-16, -5.2D-16, 1.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.884987 1 Xe s 34 -2.755112 1 Xe dxx + 37 -2.755112 1 Xe dyy 39 -2.755112 1 Xe dzz + 28 1.477412 1 Xe dxx 31 1.477412 1 Xe dyy + 33 1.477412 1 Xe dzz 5 -1.288797 1 Xe s + 4 1.200545 1 Xe s 2 -0.154058 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 13.5s wall: 13.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 9 8 11 + overlap 1.000 1.000 0.825 0.804 0.884 1.000 0.986 0.803 0.795 0.825 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 14 10 13 15 18 17 16 20 19 + overlap 0.626 0.751 0.625 0.846 1.000 0.996 0.746 0.745 0.787 0.786 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 23 22 24 27 25 26 28 30 29 + overlap 0.889 0.730 0.775 1.000 0.758 0.771 0.638 1.000 0.701 0.747 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 33 32 36 35 34 37 38 39 + overlap 0.658 0.822 0.927 0.801 0.875 0.936 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.56E-4 2.58E-4 2.61E-4 5.23E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.98 0.98 0.98 0.99 0.99 0.99 0.20 0.0 0.0 0.0 +dft:xcrho 45 52 60 0.13 0.13 0.14 0.13 0.13 0.14 2.32E-3 0.0 0.0 0.0 +dft:tabcd 45 52 60 0.18 0.19 0.20 0.19 0.19 0.20 3.37E-3 0.0 0.0 0.0 +dft:ebf 45 52 60 4.60E-2 5.05E-2 5.60E-2 4.86E-2 4.97E-2 5.25E-2 8.75E-4 0.0 0.0 0.0 +dft:excf 45 52 60 8.90E-2 9.42E-2 0.10 8.56E-2 9.06E-2 9.62E-2 1.60E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 5.00E-4 1.00E-3 2.76E-3 2.76E-3 2.77E-3 2.52E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.32E-5 4.43E-5 4.79E-5 9.58E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.50E-3 3.00E-3 1.78E-3 1.78E-3 1.79E-3 1.79E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.25E-3 5.00E-3 5.27E-3 5.27E-3 5.28E-3 1.06E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.98 0.98 0.98 0.99 0.99 0.99 0.20 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 4.76E-3 4.85E-3 4.88E-3 6.43E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 8.25E-3 1.00E-2 1.22E-2 1.22E-2 1.22E-2 1.22E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 +dft:total 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.34D-04s + + + Task times cpu: 1.2s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F T 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F T T F 0.000000 1.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 T T F F F 1.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -25543,12 +41272,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.000 + Becke 1997GGA-1 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -25560,7 +41290,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25575,7 +41305,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -25584,17 +41314,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 B97-GGA1 (AJ Cohen, NC Handy, Chem.Phys.Lett. 316, 160 (2000) doi:10.1016/S0009-2614(99)01273-7) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -25603,128 +41328,139 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 89.2 + Time prior to 1st pass: 89.2 - Time after variat. SCF: 1068.5 - Time prior to 1st pass: 1068.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7239.4962955716 -7.24D+03 3.01D-02 7.68D+00 1070.8 - d= 0,ls=0.0,diis 2 -7239.5058754541 -9.58D-03 1.44D-02 2.32D-02 1073.1 - d= 0,ls=0.0,diis 3 -7239.5076278928 -1.75D-03 5.81D-03 1.12D-02 1075.5 - d= 0,ls=0.0,diis 4 -7239.5092646204 -1.64D-03 3.72D-05 1.23D-07 1077.8 - d= 0,ls=0.0,diis 5 -7239.5092646332 -1.28D-08 7.38D-06 1.28D-08 1080.1 + d= 0,ls=0.0,diis 1 -7239.4962949003 -7.24D+03 1.51D-02 1.92D+00 89.4 + 1.51D-02 1.92D+00 + d= 0,ls=0.0,diis 2 -7239.5058748768 -9.58D-03 7.18D-03 5.81D-03 89.6 + 7.18D-03 5.81D-03 + d= 0,ls=0.0,diis 3 -7239.5076279631 -1.75D-03 2.90D-03 2.80D-03 89.8 + 2.90D-03 2.80D-03 + d= 0,ls=0.0,diis 4 -7239.5092646184 -1.64D-03 1.86D-05 3.08D-08 90.0 + 1.86D-05 3.08D-08 + d= 0,ls=0.0,diis 5 -7239.5092646312 -1.28D-08 3.70D-06 3.23D-09 90.2 + 3.70D-06 3.23D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7239.509264633159 - One electron energy = -9934.861819618585 - Coulomb energy = 2882.562774387870 - Exchange-Corr. energy = -187.210219402444 + Total DFT energy = -7239.509264631240 + One electron energy = -9934.861812556988 + Coulomb energy = 2882.562767098175 + Exchange-Corr. energy = -187.210219172426 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000028456 - Total iterative time = 11.6s + Total iterative time = 1.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.157751D+00 - MO Center= -5.3D-17, -4.5D-16, 8.0D-17, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.157751D+00 + MO Center= 6.7D-17, -4.0D-17, 4.3D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.080696 1 Xe py 11 0.663386 1 Xe py - 13 0.501055 1 Xe px 10 0.307573 1 Xe px - 8 -0.194291 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-5.157751D+00 - MO Center= -1.8D-16, -2.4D-16, -1.3D-16, r^2= 1.9D-01 + 15 1.035328 1 Xe pz 12 0.635537 1 Xe pz + 14 -0.578562 1 Xe py 11 -0.355151 1 Xe py + 9 -0.186135 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.157751D+00 + MO Center= 1.5D-16, -2.9D-16, -4.3D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.190124 1 Xe pz 12 0.730559 1 Xe pz - 9 -0.213964 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.357185D+00 - MO Center= -8.9D-17, 1.1D-16, 9.5D-18, r^2= 2.5D-01 + 14 1.033333 1 Xe py 11 0.634312 1 Xe py + 15 0.587500 1 Xe pz 12 0.360637 1 Xe pz + 8 -0.185776 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.357185D+00 + MO Center= 9.6D-17, -9.6D-17, -8.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.802472 1 Xe dxy 23 -0.718610 1 Xe dxy - 32 -0.485718 1 Xe dyz 26 0.193646 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.357185D+00 - MO Center= 2.7D-17, 9.2D-17, 4.4D-17, r^2= 2.5D-01 + 33 1.077328 1 Xe dzz 31 -0.579097 1 Xe dyy + 28 -0.498231 1 Xe dxx 27 -0.429510 1 Xe dzz + 25 0.230875 1 Xe dyy 22 0.198635 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.357185D+00 + MO Center= 3.1D-16, -2.1D-16, -9.6D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.792489 1 Xe dyz 26 -0.714630 1 Xe dyz - 29 0.492497 1 Xe dxy 30 0.199511 1 Xe dxz - 23 -0.196349 1 Xe dxy - - Vector 21 Occ=2.000000D+00 E=-2.357185D+00 - MO Center= -3.6D-16, 5.3D-17, 1.6D-17, r^2= 2.5D-01 + 28 0.955422 1 Xe dxx 31 -0.910486 1 Xe dyy + 22 -0.380908 1 Xe dxx 25 0.362993 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.357185D+00 + MO Center= -4.1D-17, -3.0D-16, -1.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.857119 1 Xe dxz 24 -0.740397 1 Xe dxz - 32 -0.210004 1 Xe dyz - - Vector 22 Occ=2.000000D+00 E=-2.357185D+00 - MO Center= 6.7D-16, 2.4D-16, -6.6D-17, r^2= 2.5D-01 + 29 1.753664 1 Xe dxy 23 -0.699151 1 Xe dxy + 30 0.493990 1 Xe dxz 32 0.417957 1 Xe dyz + 24 -0.196944 1 Xe dxz 26 -0.166631 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.357185D+00 + MO Center= 1.2D-17, -1.4D-16, -1.5D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.039852 1 Xe dxx 31 -0.767821 1 Xe dyy - 22 -0.414569 1 Xe dxx 25 0.306115 1 Xe dyy - 33 -0.272031 1 Xe dzz - - Vector 23 Occ=2.000000D+00 E=-2.357185D+00 - MO Center= -1.1D-16, 2.3D-16, 1.7D-16, r^2= 2.5D-01 + 32 1.482211 1 Xe dyz 30 0.950744 1 Xe dxz + 29 -0.622232 1 Xe dxy 26 -0.590929 1 Xe dyz + 24 -0.379043 1 Xe dxz 23 0.248072 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.357185D+00 + MO Center= -6.5D-18, 1.2D-17, -1.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.043595 1 Xe dzz 31 -0.758345 1 Xe dyy - 27 -0.416061 1 Xe dzz 25 0.302337 1 Xe dyy - 28 -0.285250 1 Xe dxx - - Vector 24 Occ=2.000000D+00 E=-6.711482D-01 - MO Center= 1.6D-16, -9.6D-16, -4.2D-16, r^2= 1.2D+00 + 30 1.528536 1 Xe dxz 32 -1.059808 1 Xe dyz + 24 -0.609398 1 Xe dxz 26 0.422525 1 Xe dyz + 29 -0.177972 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-6.711482D-01 + MO Center= 5.4D-15, 1.4D-14, 3.7D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.696644 1 Xe s 4 0.678828 1 Xe s 6 -0.398136 1 Xe s 3 -0.289386 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.072082D-01 - MO Center= 1.2D-15, -1.3D-15, -9.8D-16, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.072082D-01 + MO Center= -1.0D-14, 3.4D-15, 8.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.929991 1 Xe px 13 0.545941 1 Xe px - 10 0.245598 1 Xe px 17 -0.229103 1 Xe py - 19 0.207610 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-3.072082D-01 - MO Center= -4.5D-16, 7.5D-16, -9.7D-17, r^2= 1.7D+00 + 16 0.849956 1 Xe px 13 0.498958 1 Xe px + 18 0.441955 1 Xe pz 15 0.259445 1 Xe pz + 10 0.224462 1 Xe px 19 0.189743 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.072082D-01 + MO Center= 1.4D-15, -7.7D-15, -3.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.927463 1 Xe py 14 0.544457 1 Xe py - 11 0.244930 1 Xe py 16 0.214669 1 Xe px - 20 0.207045 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-3.072082D-01 - MO Center= 3.1D-15, 1.5D-15, 7.9D-15, r^2= 1.7D+00 + 17 0.954502 1 Xe py 14 0.560330 1 Xe py + 11 0.252071 1 Xe py 20 0.213081 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.072082D-01 + MO Center= -7.1D-15, 2.9D-15, -5.7D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.947538 1 Xe pz 15 0.556242 1 Xe pz - 12 0.250232 1 Xe pz 21 0.211527 1 Xe pz - + 18 0.854105 1 Xe pz 15 0.501393 1 Xe pz + 16 -0.435479 1 Xe px 13 -0.255643 1 Xe px + 12 0.225558 1 Xe pz 21 0.190669 1 Xe pz + Vector 28 Occ=0.000000D+00 E= 1.633026D-01 - MO Center= 6.0D-13, -5.9D-13, 6.3D-15, r^2= 4.1D+00 + MO Center= -1.9D-13, -1.7D-13, -4.6D-13, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.821293 1 Xe s 5 1.755652 1 Xe s @@ -25732,79 +41468,76 @@ set dft:direct F 39 -1.168480 1 Xe dzz 4 0.724642 1 Xe s 28 0.640713 1 Xe dxx 31 0.640713 1 Xe dyy 33 0.640713 1 Xe dzz 3 -0.386785 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 1.961705D-01 - MO Center= -4.3D-13, -9.8D-14, -3.2D-15, r^2= 5.1D+00 + MO Center= 1.2D-13, -1.6D-13, 1.3D-13, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.305137 1 Xe px 16 -1.166983 1 Xe px - 13 -0.465341 1 Xe px 20 0.316000 1 Xe py - 17 -0.282550 1 Xe py 10 -0.198419 1 Xe px - + 20 0.913971 1 Xe py 17 -0.817224 1 Xe py + 19 -0.722722 1 Xe px 21 -0.667710 1 Xe pz + 16 0.646219 1 Xe px 18 0.597030 1 Xe pz + 14 -0.325873 1 Xe py 13 0.257683 1 Xe px + 15 0.238069 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 1.961705D-01 - MO Center= -1.2D-13, 4.9D-13, 3.3D-13, r^2= 5.1D+00 + MO Center= -2.5D-15, -1.9D-15, -2.5D-15, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.122269 1 Xe py 17 -1.003472 1 Xe py - 21 0.682244 1 Xe pz 18 -0.610026 1 Xe pz - 14 -0.400140 1 Xe py 19 -0.280291 1 Xe px - 16 0.250621 1 Xe px 15 -0.243251 1 Xe pz - 11 -0.170617 1 Xe py - + 19 1.115076 1 Xe px 16 -0.997041 1 Xe px + 21 -0.606230 1 Xe pz 18 0.542058 1 Xe pz + 20 0.438859 1 Xe py 13 -0.397576 1 Xe px + 17 -0.392403 1 Xe py 15 0.216149 1 Xe pz + 10 -0.169524 1 Xe px 14 -0.156473 1 Xe py + Vector 31 Occ=0.000000D+00 E= 1.961705D-01 - MO Center= -4.5D-14, 1.7D-13, -3.2D-13, r^2= 5.1D+00 + MO Center= 7.1D-14, 3.1D-13, 3.6D-13, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.156625 1 Xe pz 18 -1.034191 1 Xe pz - 20 -0.666457 1 Xe py 17 0.595909 1 Xe py - 15 -0.412390 1 Xe pz 14 0.237622 1 Xe py - 12 -0.175841 1 Xe pz - + 21 0.995066 1 Xe pz 18 -0.889734 1 Xe pz + 20 0.880663 1 Xe py 17 -0.787441 1 Xe py + 15 -0.354786 1 Xe pz 14 -0.313996 1 Xe py + 19 0.194384 1 Xe px 16 -0.173807 1 Xe px + 12 -0.151279 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 2.649990D-01 - MO Center= -1.6D-14, 1.9D-15, -2.3D-15, r^2= 1.9D+00 + MO Center= 1.7D-14, 2.0D-15, 9.4D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.791814 1 Xe dxy 29 0.601113 1 Xe dxy - 38 0.263217 1 Xe dyz 23 -0.212923 1 Xe dxy - + 34 0.927926 1 Xe dxx 37 -0.882536 1 Xe dyy + 28 0.311298 1 Xe dxx 31 -0.296071 1 Xe dyy + Vector 33 Occ=0.000000D+00 E= 2.649990D-01 - MO Center= 4.4D-15, -7.6D-15, 3.5D-15, r^2= 1.9D+00 + MO Center= 1.1D-14, -3.5D-15, -1.6D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.548118 1 Xe dyz 36 -0.932162 1 Xe dxz - 32 0.519358 1 Xe dyz 30 -0.312719 1 Xe dxz - 26 -0.183965 1 Xe dyz 35 -0.177604 1 Xe dxy - + 39 1.043289 1 Xe dzz 37 -0.556055 1 Xe dyy + 34 -0.487234 1 Xe dxx 33 0.350000 1 Xe dzz + 31 -0.186544 1 Xe dyy 28 -0.163456 1 Xe dxx + 38 -0.161488 1 Xe dyz + Vector 34 Occ=0.000000D+00 E= 2.649990D-01 - MO Center= 4.2D-15, 1.7D-14, -4.7D-15, r^2= 1.9D+00 + MO Center= -9.6D-15, 8.3D-15, 9.6D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.226543 1 Xe dxz 38 0.659058 1 Xe dyz - 37 0.580827 1 Xe dyy 39 -0.576516 1 Xe dzz - 30 0.411477 1 Xe dxz 32 0.221099 1 Xe dyz - 31 0.194854 1 Xe dyy 33 -0.193408 1 Xe dzz - 35 -0.162404 1 Xe dxy - + 35 1.798324 1 Xe dxy 29 0.603297 1 Xe dxy + 38 -0.219371 1 Xe dyz 23 -0.213697 1 Xe dxy + Vector 35 Occ=0.000000D+00 E= 2.649990D-01 - MO Center= 2.5D-15, 1.7D-14, -3.5D-15, r^2= 1.9D+00 + MO Center= -6.3D-16, 1.9D-15, -5.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.943052 1 Xe dxz 37 -0.783116 1 Xe dyy - 38 0.631939 1 Xe dyz 39 0.591723 1 Xe dzz - 30 0.316372 1 Xe dxz 31 -0.262718 1 Xe dyy - 32 0.212001 1 Xe dyz 33 0.198510 1 Xe dzz - 34 0.191393 1 Xe dxx - + 38 1.795248 1 Xe dyz 32 0.602265 1 Xe dyz + 26 -0.213332 1 Xe dyz 35 0.205316 1 Xe dxy + Vector 36 Occ=0.000000D+00 E= 2.649990D-01 - MO Center= 8.1D-15, 3.0D-15, -5.6D-15, r^2= 1.9D+00 + MO Center= -3.4D-15, -4.4D-16, -5.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.029386 1 Xe dxx 39 -0.645460 1 Xe dzz - 37 -0.383926 1 Xe dyy 28 0.345336 1 Xe dxx - 33 -0.216537 1 Xe dzz 36 -0.179156 1 Xe dxz - + 36 1.812175 1 Xe dxz 30 0.607943 1 Xe dxz + 24 -0.215343 1 Xe dxz + Vector 37 Occ=0.000000D+00 E= 1.116495D+00 - MO Center= -2.8D-15, 2.1D-15, -4.5D-16, r^2= 2.9D+00 + MO Center= 2.5D-15, 2.7D-15, 1.1D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.914333 1 Xe s 34 -2.760528 1 Xe dxx @@ -25812,22 +41545,332 @@ set dft:direct F 28 1.473657 1 Xe dxx 31 1.473657 1 Xe dyy 33 1.473657 1 Xe dzz 5 -1.273049 1 Xe s 4 1.189936 1 Xe s 2 -0.154390 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.157751D+00 + MO Center= 7.9D-17, -6.4D-17, -4.1D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.152635 1 Xe pz 12 0.707546 1 Xe pz + 14 0.284504 1 Xe py 9 -0.207224 1 Xe pz + 11 0.174643 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.157751D+00 + MO Center= 7.3D-17, -4.5D-16, 1.7D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.146587 1 Xe py 11 0.703833 1 Xe py + 15 -0.295526 1 Xe pz 8 -0.206137 1 Xe py + 12 -0.181409 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.357185D+00 + MO Center= -7.4D-16, -6.4D-17, 4.3D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.046653 1 Xe dzz 28 -0.744048 1 Xe dxx + 27 -0.417280 1 Xe dzz 31 -0.302605 1 Xe dyy + 22 0.296637 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.357185D+00 + MO Center= 8.2D-17, 1.1D-15, 4.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.920944 1 Xe dyy 28 -0.722184 1 Xe dxx + 32 -0.711138 1 Xe dyz 29 0.399994 1 Xe dxy + 25 -0.367162 1 Xe dyy 22 0.287921 1 Xe dxx + 26 0.283517 1 Xe dyz 33 -0.198760 1 Xe dzz + 23 -0.159470 1 Xe dxy + + Vector 21 Occ=1.000000D+00 E=-2.357185D+00 + MO Center= 2.9D-16, -1.7D-16, 6.6D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.324739 1 Xe dxy 32 -0.866531 1 Xe dyz + 30 -0.665969 1 Xe dxz 23 -0.528148 1 Xe dxy + 31 -0.423388 1 Xe dyy 26 0.345469 1 Xe dyz + 24 0.265509 1 Xe dxz 28 0.262104 1 Xe dxx + 25 0.168797 1 Xe dyy 33 0.161285 1 Xe dzz + + Vector 22 Occ=1.000000D+00 E=-2.357185D+00 + MO Center= -8.7D-17, 5.4D-16, -1.3D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.434117 1 Xe dyz 29 1.150639 1 Xe dxy + 26 -0.571754 1 Xe dyz 23 -0.458737 1 Xe dxy + 31 0.190006 1 Xe dyy + + Vector 23 Occ=1.000000D+00 E=-2.357185D+00 + MO Center= -1.0D-16, -3.3D-17, -1.9D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.742953 1 Xe dxz 24 -0.694881 1 Xe dxz + 29 0.501156 1 Xe dxy 32 -0.418997 1 Xe dyz + 23 -0.199801 1 Xe dxy 26 0.167046 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-6.711482D-01 + MO Center= 4.7D-15, 1.6D-14, 5.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.696644 1 Xe s 4 0.678828 1 Xe s + 6 -0.398136 1 Xe s 3 -0.289386 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.072082D-01 + MO Center= 2.0D-15, 4.1D-15, 3.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.950785 1 Xe pz 15 0.558148 1 Xe pz + 12 0.251089 1 Xe pz 21 0.212252 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.072082D-01 + MO Center= 4.7D-15, 5.4D-15, 4.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.941595 1 Xe px 13 0.552753 1 Xe px + 10 0.248662 1 Xe px 19 0.210200 1 Xe px + 17 -0.186405 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.072082D-01 + MO Center= -1.9D-15, -1.1D-14, -5.9D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.933161 1 Xe py 14 0.547802 1 Xe py + 11 0.246435 1 Xe py 20 0.208317 1 Xe py + 16 0.194086 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.633026D-01 + MO Center= -9.4D-14, 1.2D-13, 4.0D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.821293 1 Xe s 5 1.755652 1 Xe s + 34 -1.168480 1 Xe dxx 37 -1.168480 1 Xe dyy + 39 -1.168480 1 Xe dzz 4 0.724642 1 Xe s + 28 0.640713 1 Xe dxx 31 0.640713 1 Xe dyy + 33 0.640713 1 Xe dzz 3 -0.386785 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.961705D-01 + MO Center= -5.6D-15, 3.0D-14, -4.0D-13, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.341060 1 Xe pz 18 -1.199103 1 Xe pz + 15 -0.478149 1 Xe pz 12 -0.203880 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.961705D-01 + MO Center= 1.3D-13, -1.8D-14, -3.1D-15, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.331563 1 Xe px 16 -1.190611 1 Xe px + 13 -0.474763 1 Xe px 10 -0.202436 1 Xe px + 20 -0.169922 1 Xe py 17 0.151935 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 1.961705D-01 + MO Center= -1.7D-14, -1.3D-13, -3.5D-15, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.330632 1 Xe py 17 -1.189779 1 Xe py + 14 -0.474431 1 Xe py 11 -0.202295 1 Xe py + 19 0.171564 1 Xe px 16 -0.153403 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 2.649990D-01 + MO Center= -7.7D-16, -2.8D-15, -3.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.597719 1 Xe dyz 32 0.535998 1 Xe dyz + 37 -0.401580 1 Xe dyy 39 0.388226 1 Xe dzz + 36 0.354303 1 Xe dxz 26 -0.189859 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 2.649990D-01 + MO Center= -1.9D-14, -8.9D-15, -5.6D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.936170 1 Xe dxx 37 -0.826968 1 Xe dyy + 38 -0.369728 1 Xe dyz 28 0.314064 1 Xe dxx + 31 -0.277429 1 Xe dyy + + Vector 34 Occ=0.000000D+00 E= 2.649990D-01 + MO Center= -8.4D-16, -6.7D-15, 1.5D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.968723 1 Xe dzz 38 -0.673426 1 Xe dyz + 37 -0.500310 1 Xe dyy 34 -0.468413 1 Xe dxx + 33 0.324984 1 Xe dzz 32 -0.225919 1 Xe dyz + 36 -0.186366 1 Xe dxz 31 -0.167843 1 Xe dyy + 28 -0.157142 1 Xe dxx + + Vector 35 Occ=0.000000D+00 E= 2.649990D-01 + MO Center= -6.7D-16, -6.5D-16, 6.1D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.803808 1 Xe dxy 29 0.605136 1 Xe dxy + 23 -0.214349 1 Xe dxy 36 -0.161711 1 Xe dxz + + Vector 36 Occ=0.000000D+00 E= 2.649990D-01 + MO Center= -2.4D-15, 1.1D-16, -5.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.764933 1 Xe dxz 30 0.592095 1 Xe dxz + 38 -0.399688 1 Xe dyz 24 -0.209729 1 Xe dxz + 35 0.168688 1 Xe dxy + + Vector 37 Occ=0.000000D+00 E= 1.116495D+00 + MO Center= 1.7D-15, 1.1D-15, -1.3D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.914333 1 Xe s 34 -2.760528 1 Xe dxx + 37 -2.760528 1 Xe dyy 39 -2.760528 1 Xe dzz + 28 1.473657 1 Xe dxx 31 1.473657 1 Xe dyy + 33 1.473657 1 Xe dzz 5 -1.273049 1 Xe s + 4 1.189936 1 Xe s 2 -0.154390 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 13.5s wall: 13.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 9 7 10 + overlap 1.000 1.000 0.793 0.647 0.845 1.000 0.805 0.744 0.923 0.871 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 12 13 14 15 16 17 18 19 20 + overlap 0.733 0.572 0.703 0.714 1.000 0.994 0.715 0.720 0.958 0.859 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 21 23 24 26 27 25 28 30 30 + overlap 0.759 0.778 0.866 1.000 0.814 0.942 0.871 1.000 0.605 0.795 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 33 34 35 32 36 37 38 39 + overlap 0.712 0.982 0.953 0.988 0.904 0.969 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.58E-4 2.59E-4 2.60E-4 5.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.98 0.99 0.99 0.99 0.99 0.99 0.20 0.0 0.0 0.0 +dft:xcrho 45 52 60 0.13 0.13 0.14 0.13 0.13 0.14 2.33E-3 0.0 0.0 0.0 +dft:tabcd 45 52 58 0.19 0.19 0.21 0.19 0.20 0.20 3.53E-3 0.0 0.0 0.0 +dft:ebf 45 52 60 4.70E-2 4.97E-2 5.20E-2 4.87E-2 4.98E-2 5.18E-2 8.63E-4 0.0 0.0 0.0 +dft:excf 45 52 58 8.30E-2 9.05E-2 9.50E-2 8.57E-2 9.07E-2 9.47E-2 1.63E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 7.50E-4 1.00E-3 2.77E-3 2.77E-3 2.77E-3 2.52E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.08E-5 4.35E-5 4.60E-5 9.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.62E-3 1.62E-3 1.63E-3 1.63E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 5.12E-3 5.13E-3 5.13E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.98 0.99 0.99 0.99 0.99 0.99 0.20 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.00E-3 4.00E-3 4.77E-3 4.86E-3 4.90E-3 6.44E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 8.50E-3 1.10E-2 1.20E-2 1.21E-2 1.21E-2 1.21E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 +dft:total 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.34D-04s + + + Task times cpu: 1.2s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.219847 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F T 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F T T F 0.000000 1.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 T T F F F 1.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -25845,12 +41888,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.220 + Becke 1998 Exchange Functional 1.000 + Becke 1998 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -25862,7 +41907,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25877,7 +41922,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -25886,18 +41931,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.21984700 Hartree-Fock Exchange - 1.00000000 B98 (HL Schmider, AD Becke, J.Chem.Phys. 108, 9624 (1998) doi:10.1063/1.476438) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -25906,231 +41945,551 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 90.4 + Time prior to 1st pass: 90.4 - Time after variat. SCF: 1081.9 - Time prior to 1st pass: 1081.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.2516233760 -7.23D+03 1.33D-02 3.17D+00 1084.6 - d= 0,ls=0.0,diis 2 -7234.2564739838 -4.85D-03 3.76D-03 2.12D-03 1087.2 - d= 0,ls=0.0,diis 3 -7234.2566937835 -2.20D-04 1.41D-03 7.63D-04 1089.8 - d= 0,ls=0.0,diis 4 -7234.2567995320 -1.06D-04 2.92D-05 2.25D-07 1092.4 - d= 0,ls=0.0,diis 5 -7234.2567995733 -4.13D-08 2.20D-06 9.06D-10 1095.0 + d= 0,ls=0.0,diis 1 -7234.2516230339 -7.23D+03 6.64D-03 7.92D-01 90.6 + 6.64D-03 7.92D-01 + d= 0,ls=0.0,diis 2 -7234.2564736676 -4.85D-03 1.88D-03 5.31D-04 90.8 + 1.88D-03 5.31D-04 + d= 0,ls=0.0,diis 3 -7234.2566937905 -2.20D-04 7.05D-04 1.91D-04 91.0 + 7.05D-04 1.91D-04 + d= 0,ls=0.0,diis 4 -7234.2567995276 -1.06D-04 1.46D-05 5.61D-08 91.2 + 1.46D-05 5.61D-08 + d= 0,ls=0.0,diis 5 -7234.2567995688 -4.12D-08 1.10D-06 2.25D-10 91.4 + 1.10D-06 2.25D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.256799573284 - One electron energy = -9931.885724417600 - Coulomb energy = 2879.493132045666 - Exchange-Corr. energy = -181.864207201351 + Total DFT energy = -7234.256799568820 + One electron energy = -9931.885722061084 + Coulomb energy = 2879.493129619468 + Exchange-Corr. energy = -181.864207127203 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000033841 - Total iterative time = 13.1s + Total iterative time = 1.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.298266D+00 - MO Center= 3.6D-16, 1.7D-16, 2.4D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.298266D+00 + MO Center= -6.4D-17, -8.6D-16, -1.6D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.188999 1 Xe pz 12 0.731571 1 Xe pz - 9 -0.214602 1 Xe pz - - Vector 18 Occ=2.000000D+00 E=-5.298266D+00 - MO Center= -3.0D-16, 5.7D-16, -1.5D-16, r^2= 1.9D-01 + 14 1.040657 1 Xe py 11 0.640299 1 Xe py + 13 0.567853 1 Xe px 10 0.349391 1 Xe px + 8 -0.187828 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.298266D+00 + MO Center= -1.1D-15, 4.0D-16, -3.2D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.188567 1 Xe px 10 0.731305 1 Xe px - 7 -0.214524 1 Xe px - - Vector 19 Occ=2.000000D+00 E=-2.412994D+00 - MO Center= -8.5D-17, 7.3D-17, -1.9D-16, r^2= 2.5D-01 + 13 1.044408 1 Xe px 10 0.642607 1 Xe px + 14 -0.568226 1 Xe py 11 -0.349620 1 Xe py + 7 -0.188505 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.412994D+00 + MO Center= 1.8D-16, 1.2D-15, 7.9D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.601214 1 Xe dyz 29 0.917555 1 Xe dxy - 26 -0.640754 1 Xe dyz 23 -0.367176 1 Xe dxy - 30 0.279200 1 Xe dxz - - Vector 20 Occ=2.000000D+00 E=-2.412994D+00 - MO Center= -2.5D-16, -3.5D-16, 9.7D-17, r^2= 2.5D-01 + 33 1.003764 1 Xe dzz 31 -0.830002 1 Xe dyy + 27 -0.401674 1 Xe dzz 25 0.332140 1 Xe dyy + 28 -0.173762 1 Xe dxx 32 -0.168790 1 Xe dyz + + Vector 20 Occ=1.000000D+00 E=-2.412994D+00 + MO Center= -1.2D-15, 1.6D-15, 4.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.579216 1 Xe dxy 32 -0.954454 1 Xe dyz - 23 -0.631951 1 Xe dxy 26 0.381941 1 Xe dyz - 30 0.282557 1 Xe dxz - - Vector 21 Occ=2.000000D+00 E=-2.412994D+00 - MO Center= -1.7D-16, -5.7D-17, 3.5D-16, r^2= 2.5D-01 + 28 1.056056 1 Xe dxx 31 -0.667972 1 Xe dyy + 22 -0.422599 1 Xe dxx 33 -0.388084 1 Xe dzz + 25 0.267301 1 Xe dyy 29 0.162452 1 Xe dxy + 32 -0.160433 1 Xe dyz 27 0.155299 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.412994D+00 + MO Center= -2.1D-16, -5.0D-17, -1.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.823991 1 Xe dxz 24 -0.729902 1 Xe dxz - 29 -0.384941 1 Xe dxy 23 0.154041 1 Xe dxy - - Vector 22 Occ=2.000000D+00 E=-2.412994D+00 - MO Center= -1.6D-16, -1.6D-16, 9.8D-17, r^2= 2.5D-01 + 29 1.853265 1 Xe dxy 23 -0.741617 1 Xe dxy + + Vector 22 Occ=1.000000D+00 E=-2.412994D+00 + MO Center= -2.3D-16, -5.9D-17, 1.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.077210 1 Xe dxx 33 -0.562717 1 Xe dzz - 31 -0.514494 1 Xe dyy 22 -0.431065 1 Xe dxx - 27 0.225181 1 Xe dzz 25 0.205884 1 Xe dyy - - Vector 23 Occ=2.000000D+00 E=-2.412994D+00 - MO Center= 1.3D-17, -5.9D-16, 1.8D-16, r^2= 2.5D-01 + 30 1.838519 1 Xe dxz 24 -0.735716 1 Xe dxz + 32 0.262662 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.412994D+00 + MO Center= -5.7D-17, 2.8D-16, 6.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.947033 1 Xe dyy 33 -0.919074 1 Xe dzz - 25 -0.378972 1 Xe dyy 27 0.367783 1 Xe dzz - - Vector 24 Occ=2.000000D+00 E=-7.355873D-01 - MO Center= 9.9D-15, 9.6D-15, -6.8D-15, r^2= 1.2D+00 + 32 1.829814 1 Xe dyz 26 -0.732232 1 Xe dyz + 30 -0.283162 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-7.355873D-01 + MO Center= 8.5D-15, 2.6D-15, -2.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.697142 1 Xe s 4 0.610892 1 Xe s 6 -0.440466 1 Xe s 3 -0.285388 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.453607D-01 - MO Center= -2.9D-15, -1.1D-14, 2.0D-15, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.453607D-01 + MO Center= 3.7D-15, -5.2D-15, -6.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.889499 1 Xe py 14 0.528720 1 Xe py - 18 0.274626 1 Xe pz 11 0.238762 1 Xe py - 20 0.220632 1 Xe py 15 0.163239 1 Xe pz - 16 0.160361 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-3.453607D-01 - MO Center= 3.7D-15, 4.5D-16, -1.2D-14, r^2= 1.7D+00 + 17 0.806203 1 Xe py 16 0.491767 1 Xe px + 14 0.479209 1 Xe py 13 0.292308 1 Xe px + 11 0.216403 1 Xe py 20 0.199971 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.453607D-01 + MO Center= -1.9D-15, 3.8D-15, -4.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.903753 1 Xe pz 15 0.537193 1 Xe pz - 17 -0.267939 1 Xe py 12 0.242588 1 Xe pz - 21 0.224167 1 Xe pz 14 -0.159263 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-3.453607D-01 - MO Center= 1.2D-15, 3.8D-15, 4.4D-16, r^2= 1.7D+00 + 16 0.748225 1 Xe px 17 -0.466224 1 Xe py + 13 0.444746 1 Xe px 18 0.339321 1 Xe pz + 14 -0.277124 1 Xe py 10 0.200841 1 Xe px + 15 0.201693 1 Xe pz 19 0.185590 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.453607D-01 + MO Center= 7.2D-16, 1.7D-15, 1.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.928894 1 Xe px 13 0.552137 1 Xe px - 10 0.249336 1 Xe px 19 0.230403 1 Xe px - 17 -0.171302 1 Xe py - + 18 0.881283 1 Xe pz 15 0.523837 1 Xe pz + 16 -0.301111 1 Xe px 12 0.236557 1 Xe pz + 21 0.218594 1 Xe pz 13 -0.178981 1 Xe px + 17 0.158162 1 Xe py + Vector 28 Occ=0.000000D+00 E= 1.766338D-01 - MO Center= 1.6D-13, -3.9D-14, -2.4D-13, r^2= 4.2D+00 + MO Center= 1.1D-14, -1.3D-13, 2.8D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.961562 1 Xe s 5 1.740460 1 Xe s + 6 4.961561 1 Xe s 5 1.740461 1 Xe s 34 -1.235538 1 Xe dxx 37 -1.235538 1 Xe dyy - 39 -1.235538 1 Xe dzz 4 0.737704 1 Xe s + 39 -1.235538 1 Xe dzz 4 0.737703 1 Xe s 28 0.664659 1 Xe dxx 31 0.664659 1 Xe dyy 33 0.664659 1 Xe dzz 3 -0.388344 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.160122D-01 - MO Center= -2.2D-15, 4.4D-14, 9.8D-15, r^2= 5.0D+00 + MO Center= -5.3D-14, 5.8D-14, 2.8D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.334717 1 Xe py 17 -1.210175 1 Xe py - 14 -0.487630 1 Xe py 11 -0.208729 1 Xe py - + 20 0.991561 1 Xe py 17 -0.899039 1 Xe py + 19 -0.893566 1 Xe px 16 0.810188 1 Xe px + 14 -0.362261 1 Xe py 13 0.326459 1 Xe px + 11 -0.155064 1 Xe py + Vector 30 Occ=0.000000D+00 E= 2.160122D-01 - MO Center= 6.0D-14, 7.6D-15, 1.5D-14, r^2= 5.0D+00 + MO Center= 9.1D-14, 8.5D-14, -2.5D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.949789 1 Xe px 21 0.938522 1 Xe pz - 16 -0.861165 1 Xe px 18 -0.850949 1 Xe pz - 13 -0.347000 1 Xe px 15 -0.342883 1 Xe pz - + 19 0.966006 1 Xe px 20 0.897761 1 Xe py + 16 -0.875869 1 Xe px 17 -0.813992 1 Xe py + 13 -0.352924 1 Xe px 14 -0.327991 1 Xe py + 21 -0.235826 1 Xe pz 18 0.213821 1 Xe pz + 10 -0.151068 1 Xe px + Vector 31 Occ=0.000000D+00 E= 2.160122D-01 - MO Center= -2.4D-13, -4.5D-15, 1.5D-13, r^2= 5.0D+00 + MO Center= -9.3D-14, 1.4D-14, -2.6D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.954731 1 Xe pz 19 0.939038 1 Xe px - 18 0.865646 1 Xe pz 16 -0.851417 1 Xe px - 15 0.348805 1 Xe pz 13 -0.343072 1 Xe px - + 21 1.313789 1 Xe pz 18 -1.191200 1 Xe pz + 15 -0.479984 1 Xe pz 19 0.251254 1 Xe px + 16 -0.227810 1 Xe px 12 -0.205456 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 3.076133D-01 - MO Center= -3.2D-15, -3.6D-15, -1.9D-16, r^2= 1.9D+00 + MO Center= 3.7D-14, -4.0D-14, -1.2D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.597737 1 Xe dyz 32 0.544727 1 Xe dyz - 36 0.413597 1 Xe dxz 35 0.380275 1 Xe dxy - 34 -0.337185 1 Xe dxx 37 0.322524 1 Xe dyy - 26 -0.193911 1 Xe dyz - + 36 1.274914 1 Xe dxz 38 -1.251417 1 Xe dyz + 30 0.434665 1 Xe dxz 32 -0.426654 1 Xe dyz + 35 0.334665 1 Xe dxy 24 -0.154731 1 Xe dxz + 26 0.151879 1 Xe dyz + Vector 33 Occ=0.000000D+00 E= 3.076133D-01 - MO Center= -8.5D-15, 3.6D-15, 1.0D-15, r^2= 1.9D+00 + MO Center= 3.8D-15, 4.0D-15, 5.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.686396 1 Xe dxy 29 0.574954 1 Xe dxy - 37 -0.327124 1 Xe dyy 36 0.248912 1 Xe dxz - 34 0.238062 1 Xe dxx 38 -0.234896 1 Xe dyz - 23 -0.204671 1 Xe dxy - + 38 1.309709 1 Xe dyz 36 1.255237 1 Xe dxz + 32 0.446528 1 Xe dyz 30 0.427956 1 Xe dxz + 26 -0.158954 1 Xe dyz 24 -0.152343 1 Xe dxz + Vector 34 Occ=0.000000D+00 E= 3.076133D-01 - MO Center= 2.1D-14, -1.5D-15, -1.0D-14, r^2= 1.9D+00 + MO Center= -1.2D-15, -9.6D-16, -3.4D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.359128 1 Xe dxz 38 -0.738253 1 Xe dyz - 34 -0.525004 1 Xe dxx 30 0.463376 1 Xe dxz - 37 0.408344 1 Xe dyy 32 -0.251697 1 Xe dyz - 28 -0.178993 1 Xe dxx 24 -0.164952 1 Xe dxz - + 35 1.782961 1 Xe dxy 29 0.607876 1 Xe dxy + 36 -0.320622 1 Xe dxz 23 -0.216391 1 Xe dxy + 38 0.150122 1 Xe dyz + Vector 35 Occ=0.000000D+00 E= 3.076133D-01 - MO Center= -1.0D-14, -1.1D-14, 7.5D-14, r^2= 1.9D+00 + MO Center= -4.4D-15, -9.7D-16, -1.1D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.822482 1 Xe dxz 39 -0.811247 1 Xe dzz - 34 0.784247 1 Xe dxx 30 0.280414 1 Xe dxz - 33 -0.276584 1 Xe dzz 28 0.267378 1 Xe dxx - 35 -0.222279 1 Xe dxy 38 0.174993 1 Xe dyz - + 34 0.955326 1 Xe dxx 37 -0.853920 1 Xe dyy + 28 0.325705 1 Xe dxx 31 -0.291132 1 Xe dyy + Vector 36 Occ=0.000000D+00 E= 3.076133D-01 - MO Center= 7.5D-15, -1.2D-15, 2.0D-14, r^2= 1.9D+00 + MO Center= -2.0D-15, 2.7D-16, -9.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.850251 1 Xe dyy 36 -0.739980 1 Xe dxz - 39 -0.649271 1 Xe dzz 35 0.516009 1 Xe dxy - 38 -0.347443 1 Xe dyz 31 0.289881 1 Xe dyy - 30 -0.252286 1 Xe dxz 33 -0.221360 1 Xe dzz - 34 -0.200980 1 Xe dxx 29 0.175926 1 Xe dxy - + 39 1.044449 1 Xe dzz 37 -0.610096 1 Xe dyy + 34 -0.434353 1 Xe dxx 33 0.356091 1 Xe dzz + 31 -0.208004 1 Xe dyy + Vector 37 Occ=0.000000D+00 E= 1.174471D+00 - MO Center= -3.1D-16, 2.7D-16, 1.1D-15, r^2= 2.8D+00 + MO Center= 7.6D-16, 7.6D-16, -1.6D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.822133 1 Xe s 34 -2.750371 1 Xe dxx + 6 5.822134 1 Xe s 34 -2.750371 1 Xe dxx 37 -2.750371 1 Xe dyy 39 -2.750371 1 Xe dzz 28 1.528833 1 Xe dxx 31 1.528833 1 Xe dyy 33 1.528833 1 Xe dzz 5 -1.374663 1 Xe s - 4 1.297671 1 Xe s 2 -0.152928 1 Xe s + 4 1.297670 1 Xe s 2 -0.152928 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.298266D+00 + MO Center= 3.2D-16, 6.8D-16, -8.7D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.115234 1 Xe py 11 0.686185 1 Xe py + 15 0.398776 1 Xe pz 12 0.245360 1 Xe pz + 8 -0.201289 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.298266D+00 + MO Center= 5.0D-16, 2.5D-16, -1.5D-15, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.928901 1 Xe pz 13 0.693027 1 Xe px + 12 0.571537 1 Xe pz 10 0.426408 1 Xe px + 14 -0.266228 1 Xe py 9 -0.167657 1 Xe pz + 11 -0.163806 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.412994D+00 + MO Center= -4.2D-16, 2.7D-16, 1.5D-15, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.076667 1 Xe dzz 31 -0.580112 1 Xe dyy + 28 -0.496555 1 Xe dxx 27 -0.430847 1 Xe dzz + 25 0.232142 1 Xe dyy 22 0.198705 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.412994D+00 + MO Center= 1.8D-16, -3.8D-16, 6.3D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.948636 1 Xe dxx 31 -0.899822 1 Xe dyy + 22 -0.379613 1 Xe dxx 25 0.360079 1 Xe dyy + 32 0.196953 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.412994D+00 + MO Center= -3.8D-16, 6.1D-17, 7.1D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.852817 1 Xe dxy 23 -0.741437 1 Xe dxy + 30 -0.164718 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.412994D+00 + MO Center= -1.7D-16, -7.4D-17, -1.5D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.711817 1 Xe dxz 32 0.721394 1 Xe dyz + 24 -0.685013 1 Xe dxz 26 -0.288678 1 Xe dyz + 29 0.177091 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.412994D+00 + MO Center= -8.0D-17, 5.2D-16, 8.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.708779 1 Xe dyz 30 -0.725085 1 Xe dxz + 26 -0.683798 1 Xe dyz 24 0.290155 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-7.355873D-01 + MO Center= 1.0D-14, 2.8D-15, -2.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.697142 1 Xe s 4 0.610892 1 Xe s + 6 -0.440466 1 Xe s 3 -0.285388 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.453607D-01 + MO Center= 3.5D-15, 1.9D-15, -3.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.885961 1 Xe pz 15 0.526617 1 Xe pz + 16 0.314707 1 Xe px 12 0.237812 1 Xe pz + 21 0.219754 1 Xe pz 13 0.187063 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.453607D-01 + MO Center= 3.8D-15, -1.4D-15, -2.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.939951 1 Xe py 14 0.558709 1 Xe py + 11 0.252304 1 Xe py 20 0.233146 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.453607D-01 + MO Center= -3.2D-15, -4.1D-15, -4.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.889219 1 Xe px 13 0.528554 1 Xe px + 18 -0.318078 1 Xe pz 10 0.238687 1 Xe px + 19 0.220562 1 Xe px 15 -0.189066 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 1.766338D-01 + MO Center= 6.3D-14, 8.7D-15, -5.4D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.961561 1 Xe s 5 1.740461 1 Xe s + 34 -1.235538 1 Xe dxx 37 -1.235538 1 Xe dyy + 39 -1.235538 1 Xe dzz 4 0.737703 1 Xe s + 28 0.664659 1 Xe dxx 31 0.664659 1 Xe dyy + 33 0.664659 1 Xe dzz 3 -0.388344 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.160122D-01 + MO Center= -2.9D-14, 4.2D-14, 1.2D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.176762 1 Xe px 16 -1.066959 1 Xe px + 21 0.549955 1 Xe pz 18 -0.498639 1 Xe pz + 13 -0.429923 1 Xe px 20 -0.327929 1 Xe py + 17 0.297330 1 Xe py 15 -0.200923 1 Xe pz + 10 -0.184027 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 2.160122D-01 + MO Center= -1.4D-14, 3.4D-14, 4.5D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.025879 1 Xe pz 18 -0.930155 1 Xe pz + 20 0.824626 1 Xe py 17 -0.747681 1 Xe py + 15 -0.374799 1 Xe pz 14 -0.301272 1 Xe py + 19 -0.249642 1 Xe px 16 0.226348 1 Xe px + 12 -0.160431 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 2.160122D-01 + MO Center= -2.8D-14, -4.7D-14, 3.1D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.003600 1 Xe py 17 -0.909954 1 Xe py + 21 -0.663233 1 Xe pz 18 0.601347 1 Xe pz + 19 0.589633 1 Xe px 16 -0.534615 1 Xe px + 14 -0.366659 1 Xe py 15 0.242308 1 Xe pz + 13 -0.215419 1 Xe px 11 -0.156947 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.076133D-01 + MO Center= -2.9D-15, 1.2D-17, 3.0D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.675043 1 Xe dxz 35 -0.697697 1 Xe dxy + 30 0.571083 1 Xe dxz 29 -0.237870 1 Xe dxy + 24 -0.203293 1 Xe dxz + + Vector 33 Occ=0.000000D+00 E= 3.076133D-01 + MO Center= -8.3D-16, 2.2D-15, -3.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.779760 1 Xe dyz 32 0.606785 1 Xe dyz + 35 0.286101 1 Xe dxy 36 0.234300 1 Xe dxz + 26 -0.216002 1 Xe dyz + + Vector 34 Occ=0.000000D+00 E= 3.076133D-01 + MO Center= 2.9D-15, -4.0D-14, -2.1D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.653858 1 Xe dxy 36 0.666005 1 Xe dxz + 29 0.563860 1 Xe dxy 38 -0.353525 1 Xe dyz + 30 0.227065 1 Xe dxz 23 -0.200722 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 3.076133D-01 + MO Center= -7.9D-15, -6.8D-16, 1.4D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.014078 1 Xe dxx 39 -0.740996 1 Xe dzz + 28 0.345736 1 Xe dxx 37 -0.273083 1 Xe dyy + 33 -0.252632 1 Xe dzz + + Vector 36 Occ=0.000000D+00 E= 3.076133D-01 + MO Center= 1.2D-15, 2.0D-15, 2.5D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013323 1 Xe dyy 39 -0.743094 1 Xe dzz + 31 0.345479 1 Xe dyy 34 -0.270229 1 Xe dxx + 33 -0.253348 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.174471D+00 + MO Center= 7.1D-16, 4.6D-16, -1.9D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.822134 1 Xe s 34 -2.750371 1 Xe dxx + 37 -2.750371 1 Xe dyy 39 -2.750371 1 Xe dzz + 28 1.528833 1 Xe dxx 31 1.528833 1 Xe dyy + 33 1.528833 1 Xe dzz 5 -1.374663 1 Xe s + 4 1.297670 1 Xe s 2 -0.152928 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.9s wall: 14.9s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 5 6 7 8 9 10 + overlap 1.000 1.000 0.651 0.893 0.731 1.000 0.910 0.835 0.774 0.788 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 13 12 15 18 17 18 19 20 + overlap 0.544 0.603 0.716 0.793 1.000 0.782 0.804 0.607 0.945 0.929 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 26 25 25 28 29 31 + overlap 0.983 0.949 0.945 1.000 0.879 0.649 0.753 1.000 0.732 0.907 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 33 34 35 36 37 38 39 + overlap 0.750 0.617 0.804 0.812 0.773 0.773 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.56E-4 2.58E-4 2.60E-4 5.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.14 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.98 0.99 0.99 0.99 0.99 0.99 0.20 0.0 0.0 0.0 +dft:xcrho 45 52 55 0.13 0.14 0.14 0.13 0.13 0.14 2.54E-3 0.0 0.0 0.0 +dft:tabcd 45 52 55 0.19 0.19 0.21 0.19 0.20 0.21 3.74E-3 0.0 0.0 0.0 +dft:ebf 45 52 55 4.60E-2 4.87E-2 5.20E-2 4.89E-2 4.98E-2 5.19E-2 9.43E-4 0.0 0.0 0.0 +dft:excf 45 52 55 8.40E-2 9.12E-2 9.70E-2 8.52E-2 9.04E-2 9.48E-2 1.72E-3 0.0 0.0 0.0 +dft:diag 11 11 11 3.00E-3 3.00E-3 3.00E-3 2.83E-3 2.84E-3 2.84E-3 2.58E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 2.50E-4 9.99E-4 4.10E-5 4.61E-5 4.91E-5 9.82E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.60E-3 1.60E-3 1.60E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 5 5 5 6.00E-3 6.00E-3 6.00E-3 5.12E-3 5.12E-3 5.12E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.98 0.99 0.99 0.99 0.99 0.99 0.20 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.75E-3 5.00E-3 4.76E-3 4.86E-3 4.89E-3 6.44E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.75E-3 1.30E-2 1.21E-2 1.21E-2 1.22E-2 1.22E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 +dft:total 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.67D-04s + + + Task times cpu: 1.2s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.420000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 0.580000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F T 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -26148,12 +42507,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + BB1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.420 + Becke 1988 Exchange Functional 0.580 + B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -26165,7 +42526,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -26180,7 +42541,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -26189,18 +42550,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.42000000 Hartree-Fock Exchange - 1.00000000 BB1K (Y Zhao, BJ Lynch, DG Truhlar, J.Phys.Chem. A 108, 2715 (2004) doi:10.1021/jp049908s) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -26209,130 +42564,145 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 91.6 + Time prior to 1st pass: 91.6 - Time after variat. SCF: 1096.9 - Time prior to 1st pass: 1096.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.8248828195 -7.23D+03 1.02D-02 1.20D+00 1099.4 - d= 0,ls=0.0,diis 2 -7234.8277154701 -2.83D-03 2.98D-03 1.71D-03 1101.9 - d= 0,ls=0.0,diis 3 -7234.8279149413 -1.99D-04 9.55D-04 3.96D-04 1104.5 - d= 0,ls=0.0,diis 4 -7234.8279624018 -4.75D-05 2.41D-05 1.65D-07 1107.0 - d= 0,ls=0.0,diis 5 -7234.8279624253 -2.35D-08 1.93D-06 4.19D-10 1109.5 + d= 0,ls=0.0,diis 1 -7234.8248787210 -7.23D+03 5.10D-03 3.01D-01 91.8 + 5.10D-03 3.01D-01 + d= 0,ls=0.0,diis 2 -7234.8277118088 -2.83D-03 1.49D-03 4.28D-04 92.0 + 1.49D-03 4.28D-04 + d= 0,ls=0.0,diis 3 -7234.8279149936 -2.03D-04 4.77D-04 9.88D-05 92.3 + 4.77D-04 9.88D-05 + d= 0,ls=0.0,diis 4 -7234.8279623691 -4.74D-05 1.20D-05 4.13D-08 92.5 + 1.20D-05 4.13D-08 + d= 0,ls=0.0,diis 5 -7234.8279623926 -2.36D-08 9.71D-07 1.07D-10 92.7 + 9.71D-07 1.07D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.827962425349 - One electron energy = -9932.302672540933 - Coulomb energy = 2879.934943877038 - Exchange-Corr. energy = -182.460233761455 + Total DFT energy = -7234.827962392635 + One electron energy = -9932.302654125246 + Coulomb energy = 2879.934924912242 + Exchange-Corr. energy = -182.460233179631 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000032826 - Total iterative time = 12.7s + Total iterative time = 1.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.482029D+00 - MO Center= 4.7D-16, 4.9D-17, 4.0D-17, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.482029D+00 + MO Center= -1.0D-15, 6.9D-16, 5.8D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.048668 1 Xe px 10 0.643989 1 Xe px - 15 -0.561529 1 Xe pz 12 -0.344836 1 Xe pz - 7 -0.188720 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-5.482029D+00 - MO Center= 3.6D-16, -1.6D-16, 2.2D-16, r^2= 1.9D-01 + 15 0.939107 1 Xe pz 12 0.576707 1 Xe pz + 13 -0.558800 1 Xe px 14 -0.471242 1 Xe py + 10 -0.343160 1 Xe px 11 -0.289391 1 Xe py + 9 -0.169003 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.482029D+00 + MO Center= 6.5D-16, 2.7D-17, 6.3D-18, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.189203 1 Xe py 11 0.730292 1 Xe py - 8 -0.214011 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.511646D+00 - MO Center= -9.8D-17, 3.6D-17, 5.8D-17, r^2= 2.5D-01 + 14 1.080528 1 Xe py 11 0.663555 1 Xe py + 13 -0.391012 1 Xe px 15 0.309542 1 Xe pz + 10 -0.240121 1 Xe px 8 -0.194453 1 Xe py + 12 0.190090 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.511646D+00 + MO Center= 1.5D-16, 2.7D-16, -2.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.609375 1 Xe dxy 32 -0.947322 1 Xe dyz - 23 -0.642774 1 Xe dxy 26 0.378354 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.511646D+00 - MO Center= -1.3D-16, 3.1D-16, -2.2D-16, r^2= 2.5D-01 + 33 1.061572 1 Xe dzz 28 -0.692308 1 Xe dxx + 27 -0.423985 1 Xe dzz 31 -0.369264 1 Xe dyy + 22 0.276503 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.511646D+00 + MO Center= 1.0D-15, -1.3D-15, -1.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.604156 1 Xe dyz 29 0.943912 1 Xe dxy - 26 -0.640690 1 Xe dyz 23 -0.376992 1 Xe dxy - 30 0.151701 1 Xe dxz - - Vector 21 Occ=2.000000D+00 E=-2.511646D+00 - MO Center= 3.0D-16, -5.7D-18, 5.6D-17, r^2= 2.5D-01 + 31 1.010940 1 Xe dyy 28 -0.823207 1 Xe dxx + 25 -0.403763 1 Xe dyy 22 0.328783 1 Xe dxx + 33 -0.187734 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.511646D+00 + MO Center= -1.4D-16, 3.6D-18, 6.4D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.854560 1 Xe dxz 24 -0.740699 1 Xe dxz - - Vector 22 Occ=2.000000D+00 E=-2.511646D+00 - MO Center= -4.4D-16, 1.1D-16, 6.2D-17, r^2= 2.5D-01 + 29 1.775951 1 Xe dxy 23 -0.709304 1 Xe dxy + 30 0.403786 1 Xe dxz 32 -0.401474 1 Xe dyz + 24 -0.161269 1 Xe dxz 26 0.160346 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.511646D+00 + MO Center= 3.9D-17, -5.2D-17, -6.5D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.075789 1 Xe dxx 31 -0.542068 1 Xe dyy - 33 -0.533721 1 Xe dzz 22 -0.429663 1 Xe dxx - 25 0.216499 1 Xe dyy 27 0.213165 1 Xe dzz - - Vector 23 Occ=2.000000D+00 E=-2.511646D+00 - MO Center= -1.7D-17, -2.3D-16, 3.3D-16, r^2= 2.5D-01 + 30 1.569661 1 Xe dxz 32 -0.848778 1 Xe dyz + 24 -0.626912 1 Xe dxz 29 -0.544751 1 Xe dxy + 26 0.338997 1 Xe dyz 23 0.217570 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.511646D+00 + MO Center= 2.6D-16, 5.1D-16, 2.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.936735 1 Xe dzz 31 0.928112 1 Xe dyy - 27 0.374126 1 Xe dzz 25 -0.370682 1 Xe dyy - - Vector 24 Occ=2.000000D+00 E=-7.909592D-01 - MO Center= -4.8D-15, -5.3D-15, 1.9D-15, r^2= 1.2D+00 + 32 1.612625 1 Xe dyz 30 0.927462 1 Xe dxz + 26 -0.644072 1 Xe dyz 24 -0.370422 1 Xe dxz + 29 0.150243 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-7.909592D-01 + MO Center= -1.2D-15, 4.7D-16, 7.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.701372 1 Xe s 4 0.577477 1 Xe s 6 -0.451731 1 Xe s 3 -0.282504 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.774317D-01 - MO Center= -2.0D-15, 4.0D-16, -4.5D-15, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.774317D-01 + MO Center= -3.1D-15, -2.2D-15, -1.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.710833 1 Xe px 18 -0.609669 1 Xe pz - 13 0.421177 1 Xe px 15 -0.361237 1 Xe pz - 10 0.189709 1 Xe px 19 0.173056 1 Xe px - 12 -0.162710 1 Xe pz - - Vector 26 Occ=2.000000D+00 E=-3.774317D-01 - MO Center= -3.0D-15, 3.5D-16, -6.5D-16, r^2= 1.7D+00 + 17 0.747339 1 Xe py 16 0.553114 1 Xe px + 14 0.442808 1 Xe py 13 0.327727 1 Xe px + 11 0.199452 1 Xe py 18 -0.184314 1 Xe pz + 20 0.181944 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.774317D-01 + MO Center= 5.8D-16, -7.6D-16, -1.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.685374 1 Xe pz 16 0.501001 1 Xe px - 17 0.421524 1 Xe py 15 0.406093 1 Xe pz - 13 0.296849 1 Xe px 14 0.249758 1 Xe py - 12 0.182915 1 Xe pz 21 0.166858 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-3.774317D-01 - MO Center= -1.3D-15, -2.1D-14, 2.8D-15, r^2= 1.7D+00 + 16 0.730283 1 Xe px 17 -0.581228 1 Xe py + 13 0.432702 1 Xe px 14 -0.344385 1 Xe py + 10 0.194900 1 Xe px 19 0.177791 1 Xe px + 18 -0.165179 1 Xe pz 11 -0.155120 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.774317D-01 + MO Center= -1.7D-15, -2.1D-15, -6.7D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.836240 1 Xe py 14 0.495483 1 Xe py - 16 -0.377011 1 Xe px 18 -0.238720 1 Xe pz - 11 0.223178 1 Xe py 13 -0.223384 1 Xe px - 20 0.203587 1 Xe py - + 18 0.914968 1 Xe pz 15 0.542130 1 Xe pz + 12 0.244189 1 Xe pz 16 0.243259 1 Xe px + 21 0.222754 1 Xe pz + Vector 28 Occ=0.000000D+00 E= 2.058865D-01 - MO Center= -2.5D-13, -2.8D-13, -1.1D-13, r^2= 4.2D+00 + MO Center= 2.4D-14, -1.3D-13, -3.3D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.994491 1 Xe s 5 1.741755 1 Xe s @@ -26340,79 +42710,75 @@ set dft:direct F 39 -1.250899 1 Xe dzz 4 0.726614 1 Xe s 28 0.663485 1 Xe dxx 31 0.663485 1 Xe dyy 33 0.663485 1 Xe dzz 3 -0.387720 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 2.456138D-01 - MO Center= 1.5D-15, -6.9D-15, 5.1D-14, r^2= 5.0D+00 + + Vector 29 Occ=0.000000D+00 E= 2.456140D-01 + MO Center= -2.8D-14, 1.4D-13, 3.0D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.321860 1 Xe pz 18 -1.195494 1 Xe pz - 15 -0.480470 1 Xe pz 20 -0.221444 1 Xe py - 12 -0.205145 1 Xe pz 17 0.200275 1 Xe py - - Vector 30 Occ=0.000000D+00 E= 2.456138D-01 - MO Center= -1.8D-14, 2.4D-14, -4.2D-15, r^2= 5.0D+00 + 20 1.307913 1 Xe py 17 -1.182880 1 Xe py + 14 -0.475400 1 Xe py 19 -0.217183 1 Xe px + 11 -0.202981 1 Xe py 16 0.196421 1 Xe px + 21 0.196474 1 Xe pz 18 -0.177692 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.456140D-01 + MO Center= -4.6D-15, -2.2D-14, -1.2D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.960950 1 Xe px 20 -0.922363 1 Xe py - 16 -0.869085 1 Xe px 17 0.834187 1 Xe py - 13 -0.349286 1 Xe px 14 0.335260 1 Xe py - - Vector 31 Occ=0.000000D+00 E= 2.456138D-01 - MO Center= 2.2D-13, 2.9D-13, 2.1D-14, r^2= 5.0D+00 + 19 1.322326 1 Xe px 16 -1.195915 1 Xe px + 13 -0.480639 1 Xe px 20 0.218691 1 Xe py + 10 -0.205218 1 Xe px 17 -0.197784 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 2.456140D-01 + MO Center= 1.2D-15, -6.4D-16, 1.2D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.946898 1 Xe py 19 0.934306 1 Xe px - 17 -0.856378 1 Xe py 16 -0.844989 1 Xe px - 14 -0.344179 1 Xe py 13 -0.339601 1 Xe px - 21 0.163899 1 Xe pz - - Vector 32 Occ=0.000000D+00 E= 3.434378D-01 - MO Center= 5.0D-15, 5.6D-15, -5.1D-15, r^2= 1.9D+00 + 21 1.325809 1 Xe pz 18 -1.199065 1 Xe pz + 15 -0.481905 1 Xe pz 12 -0.205758 1 Xe pz + 20 -0.194794 1 Xe py 17 0.176173 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.434377D-01 + MO Center= 1.1D-14, 2.6D-14, 1.2D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.343666 1 Xe dxy 38 -1.217633 1 Xe dyz - 29 0.456563 1 Xe dxy 32 -0.413739 1 Xe dyz - 23 -0.162190 1 Xe dxy - - Vector 33 Occ=0.000000D+00 E= 3.434378D-01 - MO Center= -3.9D-15, -1.6D-14, -1.1D-15, r^2= 1.9D+00 + 35 1.657810 1 Xe dxy 36 0.679220 1 Xe dxz + 29 0.563306 1 Xe dxy 38 0.307713 1 Xe dyz + 30 0.230792 1 Xe dxz 23 -0.200109 1 Xe dxy + + Vector 33 Occ=0.000000D+00 E= 3.434377D-01 + MO Center= 2.4D-15, -1.9D-15, -7.7D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.996289 1 Xe dyz 35 0.851944 1 Xe dxy - 37 0.671382 1 Xe dyy 39 -0.575995 1 Xe dzz - 32 0.338528 1 Xe dyz 29 0.289482 1 Xe dxy - 31 0.228128 1 Xe dyy 33 -0.195717 1 Xe dzz - - Vector 34 Occ=0.000000D+00 E= 3.434378D-01 - MO Center= -3.2D-15, 2.2D-15, 4.2D-15, r^2= 1.9D+00 + 38 1.543584 1 Xe dyz 36 0.753339 1 Xe dxz + 35 -0.595160 1 Xe dxy 32 0.524493 1 Xe dyz + 30 0.255977 1 Xe dxz 29 -0.202229 1 Xe dxy + 26 -0.186321 1 Xe dyz + + Vector 34 Occ=0.000000D+00 E= 3.434377D-01 + MO Center= -1.2D-15, -1.1D-15, 1.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.844722 1 Xe dxx 39 -0.789482 1 Xe dzz - 36 0.577335 1 Xe dxz 38 -0.441294 1 Xe dyz - 35 -0.310736 1 Xe dxy 28 0.287027 1 Xe dxx - 33 -0.268257 1 Xe dzz 30 0.196172 1 Xe dxz - - Vector 35 Occ=0.000000D+00 E= 3.434378D-01 - MO Center= -4.9D-15, -5.4D-16, 3.6D-15, r^2= 1.9D+00 + 36 1.508484 1 Xe dxz 38 -0.909422 1 Xe dyz + 30 0.512566 1 Xe dxz 35 -0.449239 1 Xe dxy + 32 -0.309012 1 Xe dyz 24 -0.182084 1 Xe dxz + 29 -0.152647 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 3.434377D-01 + MO Center= -6.8D-16, -1.1D-15, 4.5D-18, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.652071 1 Xe dxz 30 0.561356 1 Xe dxz - 34 -0.423565 1 Xe dxx 37 0.224533 1 Xe dyy - 24 -0.199416 1 Xe dxz 39 0.199032 1 Xe dzz - 38 -0.173168 1 Xe dyz - - Vector 36 Occ=0.000000D+00 E= 3.434378D-01 - MO Center= 5.8D-14, 1.0D-14, 4.0D-14, r^2= 1.9D+00 + 37 -0.922763 1 Xe dyy 34 0.894368 1 Xe dxx + 31 -0.313545 1 Xe dyy 28 0.303896 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 3.434377D-01 + MO Center= 3.8D-16, 2.0D-16, -5.2D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.818775 1 Xe dxy 38 0.777456 1 Xe dyz - 37 -0.771514 1 Xe dyy 36 0.479513 1 Xe dxz - 34 0.444751 1 Xe dxx 39 0.326764 1 Xe dzz - 29 0.278211 1 Xe dxy 32 0.264171 1 Xe dyz - 31 -0.262152 1 Xe dyy 30 0.162933 1 Xe dxz - + 39 1.049118 1 Xe dzz 34 -0.549148 1 Xe dxx + 37 -0.499970 1 Xe dyy 33 0.356479 1 Xe dzz + 28 -0.186594 1 Xe dxx 31 -0.169885 1 Xe dyy + Vector 37 Occ=0.000000D+00 E= 1.219080D+00 - MO Center= 2.0D-15, 1.4D-15, 6.4D-16, r^2= 2.8D+00 + MO Center= -8.7D-16, 1.2D-15, 4.4D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.810087 1 Xe s 34 -2.755531 1 Xe dxx @@ -26420,22 +42786,330 @@ set dft:direct F 28 1.571368 1 Xe dxx 31 1.571368 1 Xe dyy 33 1.571368 1 Xe dzz 5 -1.422375 1 Xe s 4 1.378042 1 Xe s 2 -0.151155 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.482029D+00 + MO Center= -4.1D-16, 3.4D-16, 1.7D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.984749 1 Xe py 11 0.604737 1 Xe py + 13 -0.589603 1 Xe px 10 -0.362076 1 Xe px + 15 -0.314460 1 Xe pz 12 -0.193110 1 Xe pz + 8 -0.177217 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.482029D+00 + MO Center= -6.5D-16, 4.8D-16, 1.5D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.861537 1 Xe px 14 0.668163 1 Xe py + 10 0.529072 1 Xe px 15 0.477034 1 Xe pz + 11 0.410320 1 Xe py 12 0.292947 1 Xe pz + 7 -0.155043 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.511646D+00 + MO Center= -8.8D-18, -1.4D-17, 2.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.043904 1 Xe dzz 31 -0.737777 1 Xe dyy + 27 -0.416929 1 Xe dzz 28 -0.306127 1 Xe dxx + 25 0.294664 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.511646D+00 + MO Center= 2.5D-16, -2.6D-16, -9.0D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.033296 1 Xe dxx 31 -0.782027 1 Xe dyy + 22 -0.412692 1 Xe dxx 25 0.312337 1 Xe dyy + 33 -0.251270 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.511646D+00 + MO Center= -1.2D-17, 2.6D-16, 8.2D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.861471 1 Xe dxy 23 -0.743459 1 Xe dxy + + Vector 22 Occ=1.000000D+00 E=-2.511646D+00 + MO Center= -1.2D-16, -7.4D-18, 1.1D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.863171 1 Xe dxz 24 -0.744139 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.511646D+00 + MO Center= 2.2D-18, -5.4D-17, -9.5D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.859725 1 Xe dyz 26 -0.742762 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-7.909592D-01 + MO Center= -2.3D-15, 1.9D-15, 2.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.701372 1 Xe s 4 0.577477 1 Xe s + 6 -0.451731 1 Xe s 3 -0.282504 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.774317D-01 + MO Center= -2.3D-15, 1.7D-15, 1.4D-19, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.812594 1 Xe pz 17 0.487546 1 Xe py + 15 0.481472 1 Xe pz 14 0.288877 1 Xe py + 12 0.216867 1 Xe pz 21 0.197830 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.774317D-01 + MO Center= 1.6D-15, -7.4D-16, 1.0D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.894369 1 Xe px 13 0.529925 1 Xe px + 17 -0.278515 1 Xe py 10 0.238692 1 Xe px + 19 0.217739 1 Xe px 14 -0.165023 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.774317D-01 + MO Center= 2.2D-15, 2.6D-15, -1.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.763643 1 Xe py 18 -0.466001 1 Xe pz + 14 0.452468 1 Xe py 16 0.313233 1 Xe px + 15 -0.276111 1 Xe pz 11 0.203803 1 Xe py + 13 0.185595 1 Xe px 20 0.185913 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.058865D-01 + MO Center= -1.6D-14, 2.1D-15, -4.9D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.994491 1 Xe s 5 1.741755 1 Xe s + 34 -1.250899 1 Xe dxx 37 -1.250899 1 Xe dyy + 39 -1.250899 1 Xe dzz 4 0.726614 1 Xe s + 28 0.663485 1 Xe dxx 31 0.663485 1 Xe dyy + 33 0.663485 1 Xe dzz 3 -0.387720 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.456140D-01 + MO Center= 1.3D-14, -4.1D-15, -6.2D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.292182 1 Xe py 17 -1.168653 1 Xe py + 14 -0.469682 1 Xe py 19 -0.297391 1 Xe px + 16 0.268962 1 Xe px 11 -0.200539 1 Xe py + 21 0.195530 1 Xe pz 18 -0.176838 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.456140D-01 + MO Center= -5.6D-15, 5.1D-15, 5.6D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.157158 1 Xe px 16 -1.046537 1 Xe px + 21 -0.576533 1 Xe pz 18 0.521418 1 Xe pz + 13 -0.420604 1 Xe px 20 0.353556 1 Xe py + 17 -0.319757 1 Xe py 15 0.209558 1 Xe pz + 10 -0.179584 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.456140D-01 + MO Center= 6.2D-15, -8.5D-15, 3.5D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.194062 1 Xe pz 18 -1.079913 1 Xe pz + 19 0.607413 1 Xe px 16 -0.549346 1 Xe px + 15 -0.434018 1 Xe pz 13 -0.220783 1 Xe px + 12 -0.185312 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 3.434377D-01 + MO Center= -1.5D-15, -1.8D-14, 5.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.680502 1 Xe dxy 36 -0.674770 1 Xe dxz + 29 0.571017 1 Xe dxy 30 -0.229280 1 Xe dxz + 23 -0.202848 1 Xe dxy 38 0.158054 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 3.434377D-01 + MO Center= -7.9D-15, 4.1D-16, -4.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -1.219658 1 Xe dyz 36 1.207257 1 Xe dxz + 35 0.599460 1 Xe dxy 32 -0.414427 1 Xe dyz + 30 0.410213 1 Xe dxz 29 0.203690 1 Xe dxy + + Vector 34 Occ=0.000000D+00 E= 3.434377D-01 + MO Center= 1.4D-14, 1.6D-14, 1.1D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.338596 1 Xe dyz 36 1.179662 1 Xe dxz + 32 0.454841 1 Xe dyz 30 0.400836 1 Xe dxz + 35 0.347771 1 Xe dxy 26 -0.161578 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.434377D-01 + MO Center= 2.2D-16, -4.6D-16, -2.5D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.983502 1 Xe dyy 34 -0.808989 1 Xe dxx + 31 0.334183 1 Xe dyy 28 -0.274886 1 Xe dxx + 39 -0.174513 1 Xe dzz + + Vector 36 Occ=0.000000D+00 E= 3.434377D-01 + MO Center= -1.3D-15, -1.2D-16, 5.4D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.034895 1 Xe dzz 34 -0.668579 1 Xe dxx + 37 -0.366315 1 Xe dyy 33 0.351646 1 Xe dzz + 28 -0.227176 1 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.219080D+00 + MO Center= -6.2D-16, 3.6D-16, 8.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.810087 1 Xe s 34 -2.755531 1 Xe dxx + 37 -2.755531 1 Xe dyy 39 -2.755531 1 Xe dzz + 28 1.571368 1 Xe dxx 31 1.571368 1 Xe dyy + 33 1.571368 1 Xe dzz 5 -1.422375 1 Xe s + 4 1.378042 1 Xe s 2 -0.151155 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.5s wall: 14.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 7 9 14 + overlap 1.000 1.000 0.936 0.978 0.957 1.000 0.681 0.711 0.760 0.839 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 13 11 13 15 18 16 17 19 20 + overlap 0.655 0.646 0.627 0.702 1.000 0.893 0.921 0.845 0.914 0.915 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 27 26 25 28 29 30 + overlap 0.940 0.815 0.829 1.000 0.924 0.881 0.858 1.000 0.998 0.893 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 34 33 35 36 37 38 39 + overlap 0.895 0.719 0.832 0.805 0.990 0.990 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.54E-4 2.55E-4 2.56E-4 5.12E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:xcrho 45 52 55 0.30 0.31 0.32 0.31 0.31 0.32 5.89E-3 0.0 0.0 0.0 +dft:tabcd 45 52 55 0.19 0.20 0.21 0.20 0.20 0.21 3.86E-3 0.0 0.0 0.0 +dft:ebf 45 52 55 4.90E-2 4.97E-2 5.10E-2 4.83E-2 4.97E-2 5.18E-2 9.42E-4 0.0 0.0 0.0 +dft:excf 45 52 55 4.50E-2 4.67E-2 4.80E-2 4.43E-2 4.75E-2 4.99E-2 9.08E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.75E-3 2.00E-3 2.81E-3 2.81E-3 2.81E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.03E-5 4.20E-5 4.51E-5 9.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 1.60E-3 1.60E-3 1.60E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.50E-3 5.00E-3 5.12E-3 5.13E-3 5.13E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:dgemm 76 76 76 5.00E-3 5.00E-3 5.00E-3 4.78E-3 4.86E-3 4.89E-3 6.44E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 1.02E-2 1.20E-2 1.21E-2 1.21E-2 1.22E-2 1.22E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.67D-04s + + + Task times cpu: 1.3s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.500000 + 2 F F T F F 0.000000 0.500000 + 3 F F F F T 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 0.500000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -26453,12 +43127,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Perdew 1991 LDA Correlation Functional 0.500 local + Grid Information ---------------- Grid used for XC integration: medium @@ -26470,7 +43146,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -26485,7 +43161,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -26494,18 +43170,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.50000000 Hartree-Fock Exchange - 1.00000000 BECKEHANDH (AD Becke, J.Chem.Phys. 98, 1372 (1993) doi:10.1063/1.464304) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -26514,127 +43184,144 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 92.9 + Time prior to 1st pass: 92.9 - Time after variat. SCF: 1111.4 - Time prior to 1st pass: 1111.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7229.6311618305 -7.23D+03 7.99D-03 3.45D+00 1113.8 - d= 0,ls=0.0,diis 2 -7229.6342412793 -3.08D-03 1.09D-03 3.16D-04 1116.1 - d= 0,ls=0.0,diis 3 -7229.6342732344 -3.20D-05 3.45D-04 4.59D-05 1118.5 - d= 0,ls=0.0,diis 4 -7229.6342786024 -5.37D-06 2.59D-05 2.40D-07 1120.8 - d= 0,ls=0.0,diis 5 -7229.6342786373 -3.49D-08 2.74D-06 8.96D-10 1123.2 + d= 0,ls=0.0,diis 1 -7229.6311614716 -7.23D+03 3.99D-03 8.62D-01 93.0 + 3.99D-03 8.62D-01 + d= 0,ls=0.0,diis 2 -7229.6342409338 -3.08D-03 5.45D-04 7.90D-05 93.2 + 5.45D-04 7.90D-05 + d= 0,ls=0.0,diis 3 -7229.6342732397 -3.23D-05 1.73D-04 1.15D-05 93.3 + 1.73D-04 1.15D-05 + d= 0,ls=0.0,diis 4 -7229.6342786053 -5.37D-06 1.30D-05 5.99D-08 93.4 + 1.30D-05 5.99D-08 + d= 0,ls=0.0,diis 5 -7229.6342786403 -3.50D-08 1.37D-06 2.24D-10 93.5 + 1.37D-06 2.24D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7229.634278637289 - One electron energy = -9931.096483445694 - Coulomb energy = 2878.682805656032 - Exchange-Corr. energy = -177.220600847627 + Total DFT energy = -7229.634278640274 + One electron energy = -9931.096481202409 + Coulomb energy = 2878.682803347813 + Exchange-Corr. energy = -177.220600785678 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000035872 - Total iterative time = 11.8s + Total iterative time = 0.6s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.547190D+00 - MO Center= -1.3D-15, -2.9D-18, -7.8D-17, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.547190D+00 + MO Center= 2.4D-16, -1.9D-16, 8.2D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.981219 1 Xe px 15 0.664096 1 Xe pz - 10 0.603190 1 Xe px 12 0.408244 1 Xe pz - 7 -0.176914 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-5.547190D+00 - MO Center= 6.1D-16, 4.9D-16, -6.9D-16, r^2= 1.9D-01 + 15 1.043691 1 Xe pz 12 0.641594 1 Xe pz + 13 -0.479647 1 Xe px 14 -0.307550 1 Xe py + 10 -0.294856 1 Xe px 9 -0.188178 1 Xe pz + 11 -0.189062 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.547190D+00 + MO Center= 1.4D-16, 3.6D-16, 9.9D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.962312 1 Xe pz 13 -0.617896 1 Xe px - 12 0.591568 1 Xe pz 10 -0.379843 1 Xe px - 14 -0.325729 1 Xe py 11 -0.200237 1 Xe py - 9 -0.173505 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.539970D+00 - MO Center= 3.1D-18, -1.9D-16, -6.8D-17, r^2= 2.5D-01 + 13 1.066845 1 Xe px 10 0.655827 1 Xe px + 15 0.385064 1 Xe pz 14 -0.357083 1 Xe py + 12 0.236712 1 Xe pz 11 -0.219511 1 Xe py + 7 -0.192352 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.539970D+00 + MO Center= -4.0D-16, -1.1D-16, -3.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.865940 1 Xe dyz 26 -0.745775 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.539970D+00 - MO Center= -3.3D-16, -1.0D-16, -2.6D-17, r^2= 2.5D-01 + 33 0.988147 1 Xe dzz 28 -0.825618 1 Xe dxx + 27 -0.394941 1 Xe dzz 22 0.329981 1 Xe dxx + 30 0.265923 1 Xe dxz 31 -0.162529 1 Xe dyy + 29 -0.153306 1 Xe dxy + + Vector 20 Occ=1.000000D+00 E=-2.539970D+00 + MO Center= -3.0D-16, -4.3D-16, 1.9D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.837147 1 Xe dxy 23 -0.734267 1 Xe dxy - 30 0.319769 1 Xe dxz - - Vector 21 Occ=2.000000D+00 E=-2.539970D+00 - MO Center= -1.9D-16, 1.5D-17, -7.1D-17, r^2= 2.5D-01 + 31 1.062738 1 Xe dyy 28 -0.659133 1 Xe dxx + 25 -0.424753 1 Xe dyy 33 -0.403605 1 Xe dzz + 22 0.263441 1 Xe dxx 27 0.161312 1 Xe dzz + 30 0.160114 1 Xe dxz + + Vector 21 Occ=1.000000D+00 E=-2.539970D+00 + MO Center= -2.7D-16, -1.3D-16, 2.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.837529 1 Xe dxz 24 -0.734419 1 Xe dxz - 29 -0.322276 1 Xe dxy - - Vector 22 Occ=2.000000D+00 E=-2.539970D+00 - MO Center= 2.8D-16, -1.1D-16, 2.4D-18, r^2= 2.5D-01 + 30 1.582679 1 Xe dxz 29 -0.913208 1 Xe dxy + 24 -0.632562 1 Xe dxz 23 0.364989 1 Xe dxy + 28 0.194975 1 Xe dxx 32 -0.171589 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.539970D+00 + MO Center= -1.5D-16, -3.3D-16, -1.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.944114 1 Xe dxx 31 -0.919306 1 Xe dyy - 22 -0.377342 1 Xe dxx 25 0.367426 1 Xe dyy - - Vector 23 Occ=2.000000D+00 E=-2.539970D+00 - MO Center= 2.5D-16, -9.3D-17, -3.6D-16, r^2= 2.5D-01 + 29 1.452559 1 Xe dxy 30 0.903290 1 Xe dxz + 32 0.743787 1 Xe dyz 23 -0.580555 1 Xe dxy + 24 -0.361025 1 Xe dxz 26 -0.297275 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.539970D+00 + MO Center= -3.2D-17, -1.9D-16, 1.3D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.077356 1 Xe dzz 31 -0.560365 1 Xe dyy - 28 -0.516991 1 Xe dxx 27 -0.430595 1 Xe dzz - 25 0.223965 1 Xe dyy 22 0.206630 1 Xe dxx - - Vector 24 Occ=2.000000D+00 E=-8.102211D-01 - MO Center= 1.5D-15, 1.3D-15, 3.3D-15, r^2= 1.2D+00 + 32 1.697202 1 Xe dyz 29 -0.715431 1 Xe dxy + 26 -0.678334 1 Xe dyz 23 0.285942 1 Xe dxy + 30 -0.259363 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-8.102211D-01 + MO Center= -6.3D-17, 1.1D-15, -2.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.694238 1 Xe s 4 0.574185 1 Xe s 6 -0.474474 1 Xe s 3 -0.282481 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.839444D-01 - MO Center= -1.1D-15, 4.1D-15, -1.8D-15, r^2= 1.8D+00 + + Vector 25 Occ=1.000000D+00 E=-3.839444D-01 + MO Center= -7.5D-16, -4.6D-16, 1.7D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.935572 1 Xe py 14 0.557457 1 Xe py - 11 0.251493 1 Xe py 20 0.240519 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-3.839444D-01 - MO Center= -1.8D-14, -7.6D-16, 2.0D-14, r^2= 1.8D+00 + 18 0.888622 1 Xe pz 15 0.529481 1 Xe pz + 16 -0.262037 1 Xe px 12 0.238872 1 Xe pz + 21 0.228449 1 Xe pz 13 -0.156134 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.839444D-01 + MO Center= 1.6D-15, -4.7D-16, -3.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.894943 1 Xe px 13 0.533248 1 Xe px - 18 -0.275426 1 Xe pz 10 0.240571 1 Xe px - 19 0.230074 1 Xe px 15 -0.164112 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-3.839444D-01 - MO Center= -6.2D-16, -1.7D-15, -1.5D-14, r^2= 1.8D+00 + 16 0.889443 1 Xe px 13 0.529971 1 Xe px + 18 0.279895 1 Xe pz 10 0.239093 1 Xe px + 19 0.228660 1 Xe px 15 0.166774 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.839444D-01 + MO Center= 1.2D-15, -1.5D-16, -1.3D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.895336 1 Xe pz 15 0.533482 1 Xe pz - 16 0.278174 1 Xe px 12 0.240677 1 Xe pz - 21 0.230175 1 Xe pz 13 0.165749 1 Xe px - + 17 0.920471 1 Xe py 14 0.548459 1 Xe py + 11 0.247433 1 Xe py 20 0.236637 1 Xe py + Vector 28 Occ=0.000000D+00 E= 2.178494D-01 - MO Center= 2.5D-14, 3.5D-15, 7.6D-14, r^2= 4.2D+00 + MO Center= 6.5D-15, -1.6D-14, 1.0D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.040107 1 Xe s 5 1.731287 1 Xe s @@ -26642,103 +43329,408 @@ set dft:direct F 39 -1.273787 1 Xe dzz 4 0.745916 1 Xe s 28 0.678860 1 Xe dxx 31 0.678860 1 Xe dyy 33 0.678860 1 Xe dzz 3 -0.389228 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.586363D-01 - MO Center= -5.7D-15, 4.6D-15, -1.5D-14, r^2= 5.0D+00 + MO Center= -6.3D-15, 1.6D-15, -9.4D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.337137 1 Xe px 16 1.218350 1 Xe px - 13 0.491849 1 Xe px 10 0.210328 1 Xe px - + 21 -1.327095 1 Xe pz 18 1.209199 1 Xe pz + 15 0.488155 1 Xe pz 12 0.208748 1 Xe pz + 20 0.168632 1 Xe py 17 -0.153651 1 Xe py + Vector 30 Occ=0.000000D+00 E= 2.586363D-01 - MO Center= -3.3D-15, 1.7D-14, -1.8D-14, r^2= 5.0D+00 + MO Center= -5.4D-15, -2.9D-15, 4.2D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.321960 1 Xe py 17 1.204521 1 Xe py - 14 0.486266 1 Xe py 11 0.207940 1 Xe py - 21 -0.201276 1 Xe pz 18 0.183395 1 Xe pz - + 19 -1.333116 1 Xe px 16 1.214685 1 Xe px + 13 0.490370 1 Xe px 10 0.209695 1 Xe px + Vector 31 Occ=0.000000D+00 E= 2.586363D-01 - MO Center= 5.4D-15, 7.3D-15, -6.3D-14, r^2= 5.0D+00 + MO Center= 3.0D-14, 1.3D-14, 5.4D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.323232 1 Xe pz 18 1.205679 1 Xe pz - 15 0.486734 1 Xe pz 12 0.208140 1 Xe pz - 20 0.200924 1 Xe py 17 -0.183074 1 Xe py - + 20 -1.323617 1 Xe py 17 1.206030 1 Xe py + 14 0.486875 1 Xe py 11 0.208201 1 Xe py + 21 -0.164579 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 3.719863D-01 - MO Center= -5.6D-15, -2.7D-15, -3.1D-15, r^2= 1.9D+00 + MO Center= -6.1D-17, -3.8D-16, -7.4D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.492048 1 Xe dxy 39 -0.578583 1 Xe dzz - 29 0.509045 1 Xe dxy 37 0.402270 1 Xe dyy - 33 -0.197396 1 Xe dzz 23 -0.181012 1 Xe dxy - 34 0.176313 1 Xe dxx 38 0.150811 1 Xe dyz - + 38 1.799556 1 Xe dyz 32 0.613959 1 Xe dyz + 36 0.239190 1 Xe dxz 26 -0.218318 1 Xe dyz + Vector 33 Occ=0.000000D+00 E= 3.719863D-01 - MO Center= 2.8D-16, 2.1D-15, 1.5D-15, r^2= 1.9D+00 + MO Center= 2.3D-15, -1.1D-15, -2.7D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.565650 1 Xe dyz 32 0.534156 1 Xe dyz - 34 -0.511452 1 Xe dxx 36 0.259906 1 Xe dxz - 39 0.258249 1 Xe dzz 37 0.253203 1 Xe dyy - 26 -0.189941 1 Xe dyz 28 -0.174493 1 Xe dxx - + 36 1.701455 1 Xe dxz 35 0.586136 1 Xe dxy + 30 0.580489 1 Xe dxz 38 -0.256471 1 Xe dyz + 24 -0.206417 1 Xe dxz 29 0.199973 1 Xe dxy + Vector 34 Occ=0.000000D+00 E= 3.719863D-01 - MO Center= -3.8D-15, -3.1D-15, 2.8D-15, r^2= 1.9D+00 + MO Center= -2.7D-14, 7.7D-15, -2.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.855242 1 Xe dxx 38 0.738333 1 Xe dyz - 36 0.641361 1 Xe dxz 39 -0.437816 1 Xe dzz - 37 -0.417426 1 Xe dyy 35 -0.391243 1 Xe dxy - 28 0.291785 1 Xe dxx 32 0.251899 1 Xe dyz - 30 0.218814 1 Xe dxz - + 35 1.718149 1 Xe dxy 36 -0.593397 1 Xe dxz + 29 0.586185 1 Xe dxy 23 -0.208442 1 Xe dxy + 30 -0.202451 1 Xe dxz + Vector 35 Occ=0.000000D+00 E= 3.719863D-01 - MO Center= -9.8D-15, 6.7D-15, -1.3D-15, r^2= 1.9D+00 + MO Center= -1.1D-16, 1.7D-16, -3.1D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.379272 1 Xe dxz 35 0.662314 1 Xe dxy - 39 0.505285 1 Xe dzz 30 0.470569 1 Xe dxz - 37 -0.375121 1 Xe dyy 38 -0.370521 1 Xe dyz - 29 0.225963 1 Xe dxy 33 0.172389 1 Xe dzz - 24 -0.167330 1 Xe dxz - + 39 1.029764 1 Xe dzz 37 -0.690266 1 Xe dyy + 33 0.351327 1 Xe dzz 34 -0.339498 1 Xe dxx + 31 -0.235499 1 Xe dyy + Vector 36 Occ=0.000000D+00 E= 3.719863D-01 - MO Center= 1.5D-14, -3.8D-14, 1.4D-14, r^2= 1.9D+00 + MO Center= -2.1D-15, -2.3D-15, -7.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.960726 1 Xe dxz 37 0.748688 1 Xe dyy - 35 -0.696885 1 Xe dxy 39 -0.502972 1 Xe dzz - 38 -0.384520 1 Xe dyz 30 0.327773 1 Xe dxz - 31 0.255432 1 Xe dyy 34 -0.245717 1 Xe dxx - 29 -0.237758 1 Xe dxy 33 -0.171600 1 Xe dzz - + 34 0.993055 1 Xe dxx 37 -0.790543 1 Xe dyy + 28 0.338803 1 Xe dxx 31 -0.269711 1 Xe dyy + 39 -0.202513 1 Xe dzz + Vector 37 Occ=0.000000D+00 E= 1.252633D+00 - MO Center= 5.5D-17, 6.3D-17, -4.7D-16, r^2= 2.7D+00 + MO Center= -1.6D-16, 3.8D-16, 4.7D-18, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.780070 1 Xe s 34 -2.752104 1 Xe dxx 37 -2.752104 1 Xe dyy 39 -2.752104 1 Xe dzz 28 1.589109 1 Xe dxx 31 1.589109 1 Xe dyy 33 1.589109 1 Xe dzz 5 -1.453139 1 Xe s - 4 1.413797 1 Xe s 2 -0.150567 1 Xe s + 4 1.413796 1 Xe s 2 -0.150567 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.547190D+00 + MO Center= -2.9D-16, -3.2D-16, -1.0D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.865757 1 Xe pz 14 0.793232 1 Xe py + 12 -0.532212 1 Xe pz 11 0.487628 1 Xe py + 13 0.187583 1 Xe px 9 0.156096 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.547190D+00 + MO Center= -8.3D-16, -4.6D-17, -2.9D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171303 1 Xe px 10 0.720042 1 Xe px + 7 -0.211186 1 Xe px 15 0.194380 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.539970D+00 + MO Center= 2.5D-17, -3.1D-16, 2.9D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.978818 1 Xe dzz 31 -0.871489 1 Xe dyy + 27 -0.391212 1 Xe dzz 25 0.348315 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.539970D+00 + MO Center= 2.6D-16, -7.2D-17, 1.3D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.003919 1 Xe dxx 31 -0.560196 1 Xe dyy + 30 0.480687 1 Xe dxz 33 -0.443723 1 Xe dzz + 32 -0.426068 1 Xe dyz 22 -0.401244 1 Xe dxx + 25 0.223898 1 Xe dyy 24 -0.192120 1 Xe dxz + 29 0.186298 1 Xe dxy 27 0.177346 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.539970D+00 + MO Center= -3.6D-18, 4.8D-17, 4.9D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.769002 1 Xe dxz 24 -0.707031 1 Xe dxz + 28 -0.298325 1 Xe dxx 31 0.239714 1 Xe dyy + 32 -0.209310 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.539970D+00 + MO Center= 2.0D-16, -5.0D-17, -7.7D-19, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.853902 1 Xe dxy 23 -0.740963 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.539970D+00 + MO Center= 1.5D-16, 1.4D-16, 1.7D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.802039 1 Xe dyz 26 -0.720235 1 Xe dyz + 30 0.324428 1 Xe dxz 28 0.200001 1 Xe dxx + 31 -0.153772 1 Xe dyy + + Vector 24 Occ=1.000000D+00 E=-8.102211D-01 + MO Center= -8.6D-17, 1.6D-15, -1.7D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.694238 1 Xe s 4 0.574185 1 Xe s + 6 -0.474474 1 Xe s 3 -0.282481 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.839444D-01 + MO Center= 1.1D-15, -1.6D-15, 9.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.700417 1 Xe py 18 -0.624314 1 Xe pz + 14 0.417340 1 Xe py 15 -0.371995 1 Xe pz + 11 0.188280 1 Xe py 20 0.180065 1 Xe py + 12 -0.167823 1 Xe pz 21 -0.160500 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.839444D-01 + MO Center= -1.2D-16, 2.1D-15, 1.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.812354 1 Xe px 13 0.484037 1 Xe px + 18 -0.357424 1 Xe pz 17 -0.304673 1 Xe py + 10 0.218370 1 Xe px 15 -0.212970 1 Xe pz + 19 0.208842 1 Xe px 14 -0.181538 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.839444D-01 + MO Center= 2.6D-16, 9.0D-16, 4.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.602475 1 Xe pz 17 0.545057 1 Xe py + 16 0.469504 1 Xe px 15 0.358982 1 Xe pz + 14 0.324770 1 Xe py 13 0.279752 1 Xe px + 12 0.161952 1 Xe pz 21 0.154886 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 2.178494D-01 + MO Center= -9.9D-14, -8.4D-14, 4.6D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.040107 1 Xe s 5 1.731287 1 Xe s + 34 -1.273787 1 Xe dxx 37 -1.273787 1 Xe dyy + 39 -1.273787 1 Xe dzz 4 0.745916 1 Xe s + 28 0.678860 1 Xe dxx 31 0.678860 1 Xe dyy + 33 0.678860 1 Xe dzz 3 -0.389228 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.586363D-01 + MO Center= -1.1D-15, 4.5D-15, -4.1D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.220649 1 Xe pz 18 1.112209 1 Xe pz + 19 -0.547120 1 Xe px 16 0.498515 1 Xe px + 15 0.449000 1 Xe pz 13 0.201251 1 Xe px + 12 0.192004 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.586363D-01 + MO Center= 2.5D-14, -2.0D-14, -1.0D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.966930 1 Xe px 16 0.881030 1 Xe px + 20 0.800890 1 Xe py 17 -0.729741 1 Xe py + 21 0.463776 1 Xe pz 18 -0.422575 1 Xe pz + 13 0.355673 1 Xe px 14 -0.294597 1 Xe py + 15 -0.170594 1 Xe pz 10 0.152095 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.586363D-01 + MO Center= 7.2D-14, 1.1D-13, -3.8D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.071400 1 Xe py 17 0.976219 1 Xe py + 19 -0.746440 1 Xe px 16 0.680128 1 Xe px + 14 0.394101 1 Xe py 21 0.293931 1 Xe pz + 13 0.274569 1 Xe px 18 -0.267819 1 Xe pz + 11 0.168528 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.719863D-01 + MO Center= 2.0D-15, -3.6D-16, 1.5D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.708570 1 Xe dxy 36 0.603589 1 Xe dxz + 29 0.582917 1 Xe dxy 23 -0.207280 1 Xe dxy + 30 0.205928 1 Xe dxz + + Vector 33 Occ=0.000000D+00 E= 3.719863D-01 + MO Center= -5.1D-15, -2.4D-15, 2.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.517324 1 Xe dxz 38 0.798726 1 Xe dyz + 35 -0.603363 1 Xe dxy 30 0.517669 1 Xe dxz + 32 0.272503 1 Xe dyz 29 -0.205851 1 Xe dxy + 24 -0.184078 1 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.719863D-01 + MO Center= 4.4D-15, -6.9D-15, 4.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.626521 1 Xe dyz 36 -0.798555 1 Xe dxz + 32 0.554924 1 Xe dyz 30 -0.272445 1 Xe dxz + 26 -0.197326 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.719863D-01 + MO Center= -1.3D-16, 7.6D-17, 5.2D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.987405 1 Xe dyy 39 -0.801670 1 Xe dzz + 31 0.336875 1 Xe dyy 33 -0.273507 1 Xe dzz + 34 -0.185735 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 3.719863D-01 + MO Center= -1.5D-15, -1.1D-16, 7.5D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.032923 1 Xe dxx 39 -0.677312 1 Xe dzz + 37 -0.355610 1 Xe dyy 28 0.352404 1 Xe dxx + 33 -0.231080 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.252633D+00 + MO Center= 2.5D-16, 4.4D-16, -1.5D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.780070 1 Xe s 34 -2.752104 1 Xe dxx + 37 -2.752104 1 Xe dyy 39 -2.752104 1 Xe dzz + 28 1.589109 1 Xe dxx 31 1.589109 1 Xe dyy + 33 1.589109 1 Xe dzz 5 -1.453139 1 Xe s + 4 1.413796 1 Xe s 2 -0.150567 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 13.7s wall: 13.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 8 9 7 13 + overlap 1.000 1.000 0.850 0.985 0.860 1.000 0.887 0.925 0.910 0.738 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 14 14 10 15 16 17 18 19 19 + overlap 0.934 0.556 0.773 0.752 1.000 0.905 0.875 0.953 0.691 0.713 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 26 26 25 28 29 30 + overlap 0.794 0.794 0.867 1.000 0.654 0.743 0.810 1.000 0.895 0.658 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 34 33 32 35 36 37 38 39 + overlap 0.718 0.832 0.612 0.780 0.874 0.874 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 7.50E-4 1.00E-3 2.60E-4 2.62E-4 2.63E-4 5.26E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.61 0.61 0.61 0.62 0.62 0.62 0.12 0.0 0.0 0.0 +dft:xcrho 40 51 75 4.90E-2 5.17E-2 5.50E-2 4.95E-2 5.09E-2 5.35E-2 7.13E-4 0.0 0.0 0.0 +dft:tabcd 40 51 75 3.80E-2 3.95E-2 4.40E-2 3.89E-2 4.15E-2 4.41E-2 5.88E-4 0.0 0.0 0.0 +dft:ebf 40 51 75 1.10E-2 1.25E-2 1.50E-2 1.48E-2 1.53E-2 1.62E-2 2.16E-4 0.0 0.0 0.0 +dft:excf 40 51 75 8.00E-3 9.50E-3 1.10E-2 1.01E-2 1.06E-2 1.13E-2 1.51E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 2.50E-3 3.00E-3 2.83E-3 2.83E-3 2.83E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.89E-5 4.18E-5 4.48E-5 8.96E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.61E-3 1.62E-3 1.62E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.75E-3 5.00E-3 5.15E-3 5.15E-3 5.15E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.61 0.61 0.61 0.62 0.62 0.62 0.12 0.0 0.0 0.0 +dft:dgemm 76 76 76 5.00E-3 5.75E-3 6.00E-3 4.77E-3 4.86E-3 4.89E-3 6.44E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.75E-3 1.20E-2 1.22E-2 1.22E-2 1.22E-2 1.22E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.79 0.80 0.80 0.81 0.81 0.81 0.81 0.0 0.0 0.0 +dft:total 1 1 1 0.82 0.82 0.83 0.84 0.84 0.84 0.84 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.30D+02 + with a timing overhead of 1.65D-04s + + + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.500000 + 2 T T T F F 1.000000 0.500000 + 3 F F F T F 0.000000 0.500000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F T 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -26756,12 +43748,15 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Becke 1988 Exchange Functional 0.500 non-local + Lee-Yang-Parr Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -26773,7 +43768,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -26788,7 +43783,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -26797,18 +43792,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.50000000 Hartree-Fock Exchange - 1.00000000 BHLYP (BHANDHLYP, Gaussian inc.) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -26817,225 +43806,555 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 93.7 + Time prior to 1st pass: 93.7 - Time after variat. SCF: 1125.0 - Time prior to 1st pass: 1125.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.0158391145 -7.23D+03 7.29D-03 9.34D-01 1127.5 - d= 0,ls=0.0,diis 2 -7234.0178096633 -1.97D-03 1.53D-03 4.77D-04 1130.0 - d= 0,ls=0.0,diis 3 -7234.0178706628 -6.10D-05 4.90D-04 1.03D-04 1132.5 - d= 0,ls=0.0,diis 4 -7234.0178829059 -1.22D-05 2.29D-05 9.53D-08 1135.0 - d= 0,ls=0.0,diis 5 -7234.0178829245 -1.85D-08 2.51D-06 6.88D-10 1137.5 + d= 0,ls=0.0,diis 1 -7234.0158355325 -7.23D+03 3.64D-03 2.33D-01 93.9 + 3.64D-03 2.33D-01 + d= 0,ls=0.0,diis 2 -7234.0178062480 -1.97D-03 7.66D-04 1.19D-04 94.1 + 7.66D-04 1.19D-04 + d= 0,ls=0.0,diis 3 -7234.0178706839 -6.44D-05 2.45D-04 2.56D-05 94.3 + 2.45D-04 2.56D-05 + d= 0,ls=0.0,diis 4 -7234.0178828893 -1.22D-05 1.16D-05 2.41D-08 94.5 + 1.16D-05 2.41D-08 + d= 0,ls=0.0,diis 5 -7234.0178829082 -1.89D-08 1.26D-06 1.72D-10 94.7 + 1.26D-06 1.72D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.017882924479 - One electron energy = -9931.503240140730 - Coulomb energy = 2879.113539283253 - Exchange-Corr. energy = -181.628182067002 + Total DFT energy = -7234.017882908189 + One electron energy = -9931.503220189383 + Coulomb energy = 2879.113518756279 + Exchange-Corr. energy = -181.628181475085 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 54.000000035365 + Numeric. integr. density = 54.000000035366 - Total iterative time = 12.4s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.566152D+00 - MO Center= -4.2D-16, -9.4D-16, -4.2D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.566152D+00 + MO Center= -2.9D-16, -6.6D-16, -3.0D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.136286 1 Xe px 10 0.697967 1 Xe px - 14 0.351207 1 Xe py 11 0.215730 1 Xe py - 7 -0.204580 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-5.566152D+00 - MO Center= -8.9D-17, 2.0D-15, 1.3D-16, r^2= 1.9D-01 + 14 0.835322 1 Xe py 15 0.830626 1 Xe pz + 11 0.513099 1 Xe py 12 0.510215 1 Xe pz + 13 0.165252 1 Xe px 8 -0.150393 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.566152D+00 + MO Center= -3.9D-15, 3.0D-16, -3.1D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.136136 1 Xe py 11 0.697875 1 Xe py - 13 -0.350406 1 Xe px 10 -0.215238 1 Xe px - 8 -0.204553 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.553974D+00 - MO Center= -7.6D-16, 4.6D-16, 1.3D-16, r^2= 2.5D-01 + 13 1.059932 1 Xe px 10 0.651067 1 Xe px + 15 -0.472921 1 Xe pz 12 -0.290493 1 Xe pz + 14 0.260575 1 Xe py 7 -0.190833 1 Xe px + 11 0.160059 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.553974D+00 + MO Center= 1.8D-15, 3.8D-16, 1.5D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.834148 1 Xe dxy 23 -0.732623 1 Xe dxy - 32 -0.335589 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.553974D+00 - MO Center= -5.5D-16, -4.2D-17, 4.5D-16, r^2= 2.5D-01 + 33 1.027798 1 Xe dzz 28 -0.789254 1 Xe dxx + 27 -0.410538 1 Xe dzz 22 0.315255 1 Xe dxx + 31 -0.238544 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.553974D+00 + MO Center= 1.2D-15, -1.4D-15, -4.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.831401 1 Xe dxz 24 -0.731525 1 Xe dxz - 32 0.314801 1 Xe dyz - - Vector 21 Occ=2.000000D+00 E=-2.553974D+00 - MO Center= -5.3D-17, -4.9D-16, -3.4D-16, r^2= 2.5D-01 + 31 1.050263 1 Xe dyy 28 -0.732843 1 Xe dxx + 25 -0.419511 1 Xe dyy 33 -0.317420 1 Xe dzz + 22 0.292723 1 Xe dxx + + Vector 21 Occ=1.000000D+00 E=-2.553974D+00 + MO Center= 1.1D-16, -2.7D-16, -3.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.063895 1 Xe dzz 31 -0.586528 1 Xe dyy - 28 -0.477367 1 Xe dxx 27 -0.424957 1 Xe dzz - 32 -0.235645 1 Xe dyz 25 0.234280 1 Xe dyy - 22 0.190677 1 Xe dxx - - Vector 22 Occ=2.000000D+00 E=-2.553974D+00 - MO Center= -1.1D-16, 4.6D-16, -1.1D-16, r^2= 2.5D-01 + 29 1.778804 1 Xe dxy 23 -0.710516 1 Xe dxy + 32 0.408725 1 Xe dyz 30 0.380509 1 Xe dxz + 26 -0.163259 1 Xe dyz 24 -0.151988 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.553974D+00 + MO Center= 2.1D-16, -5.8D-16, -3.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.793785 1 Xe dyz 26 -0.716500 1 Xe dyz - 30 -0.344325 1 Xe dxz 29 0.308417 1 Xe dxy - - Vector 23 Occ=2.000000D+00 E=-2.553974D+00 - MO Center= -3.5D-16, 5.8D-16, 1.3D-17, r^2= 2.5D-01 + 32 1.788414 1 Xe dyz 26 -0.714355 1 Xe dyz + 30 -0.429864 1 Xe dxz 29 -0.318581 1 Xe dxy + 24 0.171703 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.553974D+00 + MO Center= -1.0D-15, -1.8D-16, -2.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.964555 1 Xe dxx 31 -0.898183 1 Xe dyy - 22 -0.385277 1 Xe dxx 25 0.358766 1 Xe dyy - - Vector 24 Occ=2.000000D+00 E=-8.192637D-01 - MO Center= 2.3D-14, -2.1D-14, -3.6D-15, r^2= 1.2D+00 + 30 1.775591 1 Xe dxz 24 -0.709233 1 Xe dxz + 29 -0.455759 1 Xe dxy 32 0.344420 1 Xe dyz + 23 0.182046 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-8.192638D-01 + MO Center= 4.5D-16, 9.2D-15, 8.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.697586 1 Xe s 4 0.573126 1 Xe s 6 -0.472274 1 Xe s 3 -0.281428 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.921808D-01 - MO Center= -1.1D-14, 3.1D-15, -3.7D-15, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.921808D-01 + MO Center= -1.8D-15, 9.8D-16, 4.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.865477 1 Xe px 13 0.514894 1 Xe px - 17 -0.362699 1 Xe py 10 0.232061 1 Xe px - 19 0.220555 1 Xe px 14 -0.215779 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-3.921808D-01 - MO Center= 7.6D-15, -6.0D-15, -3.9D-16, r^2= 1.7D+00 + 16 0.644808 1 Xe px 17 0.603786 1 Xe py + 13 0.383612 1 Xe px 14 0.359207 1 Xe py + 18 -0.321070 1 Xe pz 15 -0.191012 1 Xe pz + 10 0.172893 1 Xe px 19 0.164321 1 Xe px + 11 0.161894 1 Xe py 20 0.153867 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.921808D-01 + MO Center= 3.1D-15, -2.4D-16, 7.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.927954 1 Xe pz 15 0.552063 1 Xe pz - 12 0.248813 1 Xe pz 21 0.236477 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-3.921808D-01 - MO Center= 2.3D-15, 3.7D-15, 3.1D-15, r^2= 1.7D+00 + 16 0.665155 1 Xe px 17 -0.656225 1 Xe py + 13 0.395717 1 Xe px 14 -0.390404 1 Xe py + 10 0.178348 1 Xe px 11 -0.175954 1 Xe py + 19 0.169506 1 Xe px 20 -0.167230 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.921808D-01 + MO Center= 6.3D-15, -1.0D-15, -6.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.860263 1 Xe py 14 0.511792 1 Xe py - 16 0.351946 1 Xe px 11 0.230663 1 Xe py - 20 0.219227 1 Xe py 13 0.209382 1 Xe px - + 18 0.877483 1 Xe pz 15 0.522036 1 Xe pz + 17 0.297040 1 Xe py 12 0.235280 1 Xe pz + 21 0.223615 1 Xe pz 14 0.176716 1 Xe py + 16 0.158783 1 Xe px + Vector 28 Occ=0.000000D+00 E= 2.089818D-01 - MO Center= 3.5D-13, -7.7D-13, -8.9D-14, r^2= 4.2D+00 + MO Center= -1.6D-14, 8.5D-14, 1.1D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.052693 1 Xe s 5 1.725427 1 Xe s 34 -1.279745 1 Xe dxx 37 -1.279745 1 Xe dyy 39 -1.279745 1 Xe dzz 4 0.753208 1 Xe s - 28 0.684957 1 Xe dxx 31 0.684957 1 Xe dyy - 33 0.684957 1 Xe dzz 3 -0.388046 1 Xe s - + 28 0.684956 1 Xe dxx 31 0.684956 1 Xe dyy + 33 0.684956 1 Xe dzz 3 -0.388046 1 Xe s + Vector 29 Occ=0.000000D+00 E= 2.489238D-01 - MO Center= -1.6D-13, 8.0D-13, 1.3D-14, r^2= 5.0D+00 + MO Center= 3.7D-14, -9.1D-14, -4.2D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.313562 1 Xe py 17 1.195415 1 Xe py - 14 0.481982 1 Xe py 19 0.257104 1 Xe px - 16 -0.233979 1 Xe px 11 0.205907 1 Xe py - + 20 -1.259553 1 Xe py 17 1.146264 1 Xe py + 14 0.462165 1 Xe py 19 0.438962 1 Xe px + 16 -0.399480 1 Xe px 11 0.197441 1 Xe py + 13 -0.161067 1 Xe px + Vector 30 Occ=0.000000D+00 E= 2.489238D-01 - MO Center= -1.9D-13, -3.7D-14, -6.1D-15, r^2= 5.0D+00 + MO Center= -2.1D-14, -1.4D-14, -1.0D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.313457 1 Xe px 16 1.195319 1 Xe px - 13 0.481944 1 Xe px 20 -0.256301 1 Xe py - 17 0.233248 1 Xe py 10 0.205890 1 Xe px - + 19 -1.262875 1 Xe px 16 1.149287 1 Xe px + 13 0.463384 1 Xe px 20 -0.429902 1 Xe py + 17 0.391235 1 Xe py 10 0.197962 1 Xe px + 14 0.157743 1 Xe py + Vector 31 Occ=0.000000D+00 E= 2.489238D-01 - MO Center= -2.0D-14, 1.1D-14, 8.2D-14, r^2= 5.0D+00 + MO Center= -1.2D-14, 2.2D-14, -9.9D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.337953 1 Xe pz 18 1.217613 1 Xe pz - 15 0.490932 1 Xe pz 12 0.209730 1 Xe pz - + 21 -1.329114 1 Xe pz 18 1.209568 1 Xe pz + 15 0.487689 1 Xe pz 12 0.208345 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 3.646221D-01 - MO Center= 9.8D-15, -5.5D-15, 1.7D-15, r^2= 1.9D+00 + MO Center= 1.4D-14, -6.7D-15, 2.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.586646 1 Xe dxz 38 -0.833386 1 Xe dyz - 30 0.540492 1 Xe dxz 32 -0.283893 1 Xe dyz - 35 0.242125 1 Xe dxy 24 -0.192054 1 Xe dxz - + 35 1.484706 1 Xe dxy 36 0.959774 1 Xe dxz + 29 0.505766 1 Xe dxy 38 -0.422853 1 Xe dyz + 30 0.326947 1 Xe dxz 23 -0.179714 1 Xe dxy + Vector 33 Occ=0.000000D+00 E= 3.646221D-01 - MO Center= -8.3D-15, 1.2D-14, -1.9D-15, r^2= 1.9D+00 + MO Center= -6.9D-15, 1.3D-15, -1.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.750946 1 Xe dxy 29 0.596461 1 Xe dxy - 39 0.252733 1 Xe dzz 23 -0.211941 1 Xe dxy - 36 -0.183989 1 Xe dxz 34 -0.165536 1 Xe dxx - + 36 1.542931 1 Xe dxz 35 -0.938773 1 Xe dxy + 30 0.525600 1 Xe dxz 29 -0.319794 1 Xe dxy + 38 0.205895 1 Xe dyz 24 -0.186762 1 Xe dxz + Vector 34 Occ=0.000000D+00 E= 3.646221D-01 - MO Center= 5.8D-16, 5.8D-15, -6.4D-16, r^2= 1.9D+00 + MO Center= -1.7D-15, -1.1D-15, -6.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.926515 1 Xe dyy 39 -0.841436 1 Xe dzz - 31 0.315618 1 Xe dyy 35 0.292683 1 Xe dxy - 33 -0.286635 1 Xe dzz 36 -0.265247 1 Xe dxz - + 38 1.755883 1 Xe dyz 32 0.598143 1 Xe dyz + 35 0.467629 1 Xe dxy 26 -0.212539 1 Xe dyz + 29 0.159298 1 Xe dxy + Vector 35 Occ=0.000000D+00 E= 3.646221D-01 - MO Center= -8.0D-16, -1.4D-15, 5.3D-15, r^2= 1.9D+00 + MO Center= 2.4D-17, -2.0D-16, -1.2D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.613052 1 Xe dyz 36 0.824319 1 Xe dxz - 32 0.549487 1 Xe dyz 30 0.280805 1 Xe dxz - 26 -0.195250 1 Xe dyz - + 39 1.002243 1 Xe dzz 34 -0.770773 1 Xe dxx + 33 0.341415 1 Xe dzz 28 -0.262564 1 Xe dxx + 37 -0.231470 1 Xe dyy + Vector 36 Occ=0.000000D+00 E= 3.646221D-01 - MO Center= -5.3D-15, -4.7D-15, 1.0D-15, r^2= 1.9D+00 + MO Center= -7.0D-16, -2.5D-15, -2.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.032849 1 Xe dxx 39 -0.561599 1 Xe dzz - 37 -0.471250 1 Xe dyy 28 0.351841 1 Xe dxx - 35 0.304376 1 Xe dxy 33 -0.191309 1 Xe dzz - 31 -0.160532 1 Xe dyy - + 37 1.023652 1 Xe dyy 34 -0.712285 1 Xe dxx + 31 0.348707 1 Xe dyy 39 -0.311367 1 Xe dzz + 28 -0.242640 1 Xe dxx + Vector 37 Occ=0.000000D+00 E= 1.244512D+00 - MO Center= 1.4D-16, 1.9D-15, 1.9D-16, r^2= 2.7D+00 + MO Center= -5.6D-17, 4.5D-16, 2.0D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.769674 1 Xe s 34 -2.749238 1 Xe dxx 37 -2.749238 1 Xe dyy 39 -2.749238 1 Xe dzz 28 1.586035 1 Xe dxx 31 1.586035 1 Xe dyy 33 1.586035 1 Xe dzz 5 -1.454482 1 Xe s - 4 1.410026 1 Xe s 2 -0.150426 1 Xe s + 4 1.410025 1 Xe s 2 -0.150426 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.566152D+00 + MO Center= 3.7D-16, 2.2D-17, 4.1D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.979066 1 Xe pz 13 -0.673603 1 Xe px + 12 0.601394 1 Xe pz 10 -0.413763 1 Xe px + 9 -0.176273 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.566152D+00 + MO Center= -2.0D-15, 2.1D-16, 1.3D-15, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.974936 1 Xe px 15 0.675550 1 Xe pz + 10 0.598858 1 Xe px 12 0.414959 1 Xe pz + 7 -0.175530 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.553974D+00 + MO Center= 1.8D-15, 9.5D-17, -7.8D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.068603 1 Xe dxx 33 -0.639077 1 Xe dzz + 31 -0.429526 1 Xe dyy 22 -0.426837 1 Xe dxx + 27 0.255270 1 Xe dzz 25 0.171568 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.553974D+00 + MO Center= -2.7D-17, -1.6D-16, -4.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.986654 1 Xe dyy 33 -0.864486 1 Xe dzz + 25 -0.394104 1 Xe dyy 27 0.345306 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.553974D+00 + MO Center= -3.3D-17, -3.4D-16, -1.8D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.489969 1 Xe dxy 32 1.013505 1 Xe dyz + 23 -0.595145 1 Xe dxy 30 0.473930 1 Xe dxz + 26 -0.404829 1 Xe dyz 24 -0.189304 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.553974D+00 + MO Center= 1.7D-16, -5.2D-17, -2.3D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.519320 1 Xe dyz 29 -1.073639 1 Xe dxy + 26 -0.606869 1 Xe dyz 23 0.428849 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.553974D+00 + MO Center= 2.4D-16, -1.8D-17, -2.6D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.797432 1 Xe dxz 24 -0.717957 1 Xe dxz + 32 -0.385777 1 Xe dyz 29 -0.308589 1 Xe dxy + 26 0.154093 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-8.192638D-01 + MO Center= -3.2D-15, 6.1D-15, 2.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.697586 1 Xe s 4 0.573126 1 Xe s + 6 -0.472274 1 Xe s 3 -0.281428 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.921808D-01 + MO Center= -5.0D-15, -2.2D-15, -3.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.776660 1 Xe py 16 0.528549 1 Xe px + 14 0.462054 1 Xe py 13 0.314447 1 Xe px + 11 0.208246 1 Xe py 20 0.197921 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.921808D-01 + MO Center= 1.7D-15, -5.6D-16, -1.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.822092 1 Xe pz 15 0.489083 1 Xe pz + 16 -0.390478 1 Xe px 17 0.234761 1 Xe py + 13 -0.232305 1 Xe px 12 0.220428 1 Xe pz + 21 0.209499 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.921808D-01 + MO Center= 2.4D-15, -4.4D-16, 2.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.672000 1 Xe px 17 -0.474455 1 Xe py + 18 0.454675 1 Xe pz 13 0.399789 1 Xe px + 14 -0.282265 1 Xe py 15 0.270498 1 Xe pz + 10 0.180184 1 Xe px 19 0.171250 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 2.089818D-01 + MO Center= -1.3D-14, 5.2D-14, 4.3D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.052693 1 Xe s 5 1.725427 1 Xe s + 34 -1.279745 1 Xe dxx 37 -1.279745 1 Xe dyy + 39 -1.279745 1 Xe dzz 4 0.753208 1 Xe s + 28 0.684956 1 Xe dxx 31 0.684956 1 Xe dyy + 33 0.684956 1 Xe dzz 3 -0.388046 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.489238D-01 + MO Center= 3.8D-15, 4.2D-15, -4.4D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.319353 1 Xe pz 18 1.200685 1 Xe pz + 15 0.484107 1 Xe pz 12 0.206815 1 Xe pz + 19 -0.167205 1 Xe px 20 -0.153745 1 Xe py + 16 0.152166 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 2.489238D-01 + MO Center= -1.2D-14, -2.0D-14, 5.5D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.052015 1 Xe py 17 0.957393 1 Xe py + 19 -0.797211 1 Xe px 16 0.725506 1 Xe px + 14 0.386013 1 Xe py 13 0.292519 1 Xe px + 21 0.223624 1 Xe pz 18 -0.203511 1 Xe pz + 11 0.164908 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 2.489238D-01 + MO Center= 3.4D-14, -2.9D-14, 3.7D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.062443 1 Xe px 16 0.966883 1 Xe px + 20 0.813582 1 Xe py 17 -0.740405 1 Xe py + 13 0.389840 1 Xe px 14 -0.298526 1 Xe py + 10 0.166543 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 3.646221D-01 + MO Center= -9.7D-15, -9.0D-15, -5.6D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.389989 1 Xe dxz 38 1.170632 1 Xe dyz + 30 0.473500 1 Xe dxz 32 0.398776 1 Xe dyz + 24 -0.168250 1 Xe dxz + + Vector 33 Occ=0.000000D+00 E= 3.646221D-01 + MO Center= -1.7D-15, 1.8D-15, 4.2D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.781256 1 Xe dxy 29 0.606786 1 Xe dxy + 38 -0.302746 1 Xe dyz 23 -0.215610 1 Xe dxy + 36 0.199483 1 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.646221D-01 + MO Center= 1.5D-15, -2.1D-15, -5.1D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.357309 1 Xe dyz 36 -1.154323 1 Xe dxz + 32 0.462368 1 Xe dyz 30 -0.393221 1 Xe dxz + 35 0.359964 1 Xe dxy 26 -0.164294 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.646221D-01 + MO Center= -2.2D-16, -1.8D-17, -2.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.038574 1 Xe dzz 37 -0.650064 1 Xe dyy + 34 -0.388510 1 Xe dxx 33 0.353791 1 Xe dzz + 31 -0.221445 1 Xe dyy + + Vector 36 Occ=0.000000D+00 E= 3.646221D-01 + MO Center= 1.3D-15, 2.1D-16, 1.9D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.974936 1 Xe dxx 37 -0.823928 1 Xe dyy + 28 0.332113 1 Xe dxx 31 -0.280671 1 Xe dyy + 39 -0.151008 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.244512D+00 + MO Center= -2.0D-16, 1.3D-16, 2.7D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.769674 1 Xe s 34 -2.749238 1 Xe dxx + 37 -2.749238 1 Xe dyy 39 -2.749238 1 Xe dzz + 28 1.586035 1 Xe dxx 31 1.586035 1 Xe dyy + 33 1.586035 1 Xe dzz 5 -1.454482 1 Xe s + 4 1.410025 1 Xe s 2 -0.150426 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.3s wall: 14.3s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 7 9 10 + overlap 1.000 1.000 0.927 0.985 0.913 1.000 0.734 0.740 0.993 0.673 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 11 13 15 18 16 17 19 20 + overlap 0.603 0.584 0.636 0.757 1.000 0.744 0.717 0.822 0.805 0.803 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 27 26 28 31 30 + overlap 0.932 0.861 0.919 1.000 0.906 0.911 0.825 1.000 0.835 0.800 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 33 32 34 35 36 37 38 39 + overlap 0.960 0.897 0.710 0.755 0.902 0.902 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.52E-4 2.54E-4 2.57E-4 5.14E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.91 0.91 0.92 0.92 0.92 0.92 0.18 0.0 0.0 0.0 +dft:xcrho 40 52 60 0.13 0.14 0.15 0.14 0.14 0.15 2.42E-3 0.0 0.0 0.0 +dft:tabcd 40 52 60 0.18 0.19 0.20 0.19 0.20 0.20 3.38E-3 0.0 0.0 0.0 +dft:ebf 40 52 60 4.40E-2 4.60E-2 4.90E-2 4.84E-2 4.96E-2 5.14E-2 8.57E-4 0.0 0.0 0.0 +dft:excf 40 52 60 1.40E-2 1.62E-2 1.90E-2 1.54E-2 1.62E-2 1.70E-2 2.83E-4 0.0 0.0 0.0 +dft:diag 11 11 11 4.00E-3 4.00E-3 4.00E-3 2.81E-3 2.81E-3 2.82E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.20E-5 4.44E-5 4.72E-5 9.44E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 1.61E-3 1.61E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.75E-3 5.00E-3 5.12E-3 5.12E-3 5.12E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.91 0.91 0.92 0.92 0.92 0.92 0.18 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 4.76E-3 4.84E-3 4.87E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.25E-3 1.10E-2 1.22E-2 1.22E-2 1.22E-2 1.22E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.00D-04s + + + Task times cpu: 1.1s wall: 1.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 1.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F T 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 T T F F F 1.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -27053,12 +44372,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + BOP Method XC Functional + Becke 1988 Exchange Functional 1.000 + OP_Becke88 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -27070,7 +44390,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -27085,7 +44405,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -27094,17 +44414,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 BOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -27113,128 +44428,143 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 94.9 + Time prior to 1st pass: 94.9 - Time after variat. SCF: 1139.3 - Time prior to 1st pass: 1139.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.9427431366 -7.23D+03 1.56D-02 3.75D+00 1141.5 - d= 0,ls=0.0,diis 2 -7233.9494116103 -6.67D-03 5.03D-03 3.05D-03 1143.7 - d= 0,ls=0.0,diis 3 -7233.9495929189 -1.81D-04 2.22D-03 1.63D-03 1145.9 - d= 0,ls=0.0,diis 4 -7233.9498571328 -2.64D-04 4.84D-05 4.24D-07 1148.1 - d= 0,ls=0.0,diis 5 -7233.9498571790 -4.62D-08 7.81D-06 1.36D-08 1150.3 + d= 0,ls=0.0,diis 1 -7233.9427360938 -7.23D+03 7.78D-03 9.38D-01 95.1 + 7.78D-03 9.38D-01 + d= 0,ls=0.0,diis 2 -7233.9494045431 -6.67D-03 2.52D-03 7.62D-04 95.3 + 2.52D-03 7.62D-04 + d= 0,ls=0.0,diis 3 -7233.9495931285 -1.89D-04 1.11D-03 4.07D-04 95.4 + 1.11D-03 4.07D-04 + d= 0,ls=0.0,diis 4 -7233.9498570953 -2.64D-04 2.39D-05 1.04D-07 95.6 + 2.39D-05 1.04D-07 + d= 0,ls=0.0,diis 5 -7233.9498571397 -4.44D-08 3.83D-06 3.24D-09 95.8 + 3.83D-06 3.24D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7233.949857179027 - One electron energy = -9931.454131416163 - Coulomb energy = 2879.042645524755 - Exchange-Corr. energy = -181.538371287619 + Total DFT energy = -7233.949857139690 + One electron energy = -9931.454075289801 + Coulomb energy = 2879.042587780650 + Exchange-Corr. energy = -181.538369630539 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000035304 - Total iterative time = 10.9s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.075428D+00 - MO Center= 2.1D-16, 1.2D-16, 4.0D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.075427D+00 + MO Center= -7.7D-16, -4.6D-16, 1.1D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.932092 1 Xe py 11 0.574229 1 Xe py - 13 0.574713 1 Xe px 15 0.461774 1 Xe pz - 10 0.354060 1 Xe px 12 0.284483 1 Xe pz - 8 -0.168501 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-5.075428D+00 - MO Center= 1.6D-17, 8.2D-17, -2.6D-16, r^2= 1.9D-01 + 15 0.764241 1 Xe pz 13 0.712142 1 Xe px + 14 -0.566671 1 Xe py 12 0.470821 1 Xe pz + 10 0.438725 1 Xe px 11 -0.349106 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.075427D+00 + MO Center= 2.1D-16, -1.5D-16, -9.0D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.086711 1 Xe pz 12 0.669484 1 Xe pz - 13 -0.364967 1 Xe px 14 -0.313342 1 Xe py - 10 -0.224843 1 Xe px 9 -0.196453 1 Xe pz - 11 -0.193039 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.284333D+00 - MO Center= -9.0D-17, -5.6D-17, -3.0D-18, r^2= 2.5D-01 + 14 0.911513 1 Xe py 13 0.761784 1 Xe px + 11 0.561551 1 Xe py 10 0.469308 1 Xe px + 8 -0.164781 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.284333D+00 + MO Center= 6.1D-17, 9.3D-18, -1.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.864595 1 Xe dxy 23 -0.747926 1 Xe dxy - - Vector 20 Occ=2.000000D+00 E=-2.284333D+00 - MO Center= 6.0D-17, -3.6D-16, -5.1D-16, r^2= 2.5D-01 + 28 0.977805 1 Xe dxx 33 -0.879006 1 Xe dzz + 22 -0.392217 1 Xe dxx 27 0.352587 1 Xe dzz + + Vector 20 Occ=1.000000D+00 E=-2.284333D+00 + MO Center= 1.1D-16, 1.7D-16, 3.3D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.849559 1 Xe dyz 26 -0.741895 1 Xe dyz - 30 -0.240505 1 Xe dxz - - Vector 21 Occ=2.000000D+00 E=-2.284333D+00 - MO Center= -1.2D-16, -6.9D-17, -1.2D-17, r^2= 2.5D-01 + 31 1.071669 1 Xe dyy 33 -0.620456 1 Xe dzz + 28 -0.451213 1 Xe dxx 25 -0.429868 1 Xe dyy + 27 0.248877 1 Xe dzz 22 0.180991 1 Xe dxx + + Vector 21 Occ=1.000000D+00 E=-2.284333D+00 + MO Center= 2.6D-16, 1.7D-16, -5.4D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.788541 1 Xe dxz 24 -0.717419 1 Xe dxz - 33 -0.276240 1 Xe dzz 32 0.227723 1 Xe dyz - 28 0.151228 1 Xe dxx - - Vector 22 Occ=2.000000D+00 E=-2.284333D+00 - MO Center= 3.4D-17, 9.3D-17, 2.1D-16, r^2= 2.5D-01 + 29 1.746110 1 Xe dxy 23 -0.700400 1 Xe dxy + 30 -0.487852 1 Xe dxz 32 -0.431242 1 Xe dyz + 24 0.195687 1 Xe dxz 26 0.172980 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.284333D+00 + MO Center= -1.0D-16, -5.1D-17, -1.8D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.041150 1 Xe dzz 31 -0.529746 1 Xe dyy - 28 -0.511404 1 Xe dxx 30 0.470645 1 Xe dxz - 27 -0.417626 1 Xe dzz 25 0.212491 1 Xe dyy - 22 0.205134 1 Xe dxx 24 -0.188785 1 Xe dxz - - Vector 23 Occ=2.000000D+00 E=-2.284333D+00 - MO Center= -7.0D-17, 1.5D-16, 4.4D-19, r^2= 2.5D-01 + 32 1.679826 1 Xe dyz 26 -0.673812 1 Xe dyz + 29 0.575616 1 Xe dxy 30 0.570465 1 Xe dxz + 23 -0.230891 1 Xe dxy 24 -0.228825 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.284333D+00 + MO Center= 2.1D-16, -1.1D-16, -3.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.936013 1 Xe dxx 31 -0.929653 1 Xe dyy - 22 -0.375453 1 Xe dxx 25 0.372902 1 Xe dyy - - Vector 24 Occ=2.000000D+00 E=-6.566827D-01 - MO Center= 3.5D-16, 7.0D-16, -8.9D-16, r^2= 1.2D+00 + 30 1.708205 1 Xe dxz 24 -0.685195 1 Xe dxz + 32 -0.684856 1 Xe dyz 29 0.307585 1 Xe dxy + 26 0.274709 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-6.566826D-01 + MO Center= -3.0D-15, 6.3D-15, 2.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.699695 1 Xe s 4 0.633756 1 Xe s 6 -0.438077 1 Xe s 3 -0.288768 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-2.953194D-01 - MO Center= 4.5D-16, -3.2D-15, -1.7D-14, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-2.953193D-01 + MO Center= -2.7D-15, 5.4D-16, -8.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.931629 1 Xe px 13 0.555428 1 Xe px - 10 0.251312 1 Xe px 19 0.237192 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-2.953194D-01 - MO Center= 3.5D-15, -5.0D-16, 2.8D-15, r^2= 1.7D+00 + 18 0.731869 1 Xe pz 16 -0.555759 1 Xe px + 15 0.436333 1 Xe pz 13 -0.331338 1 Xe px + 12 0.197426 1 Xe pz 17 -0.198063 1 Xe py + 21 0.186333 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-2.953193D-01 + MO Center= 3.0D-15, 5.4D-15, -7.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.933054 1 Xe py 14 0.556277 1 Xe py - 11 0.251696 1 Xe py 20 0.237555 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-2.953194D-01 - MO Center= 7.7D-16, 4.8D-16, 1.3D-17, r^2= 1.7D+00 + 16 0.596410 1 Xe px 18 0.573617 1 Xe pz + 17 0.446081 1 Xe py 13 0.355574 1 Xe px + 15 0.341984 1 Xe pz 14 0.265949 1 Xe py + 10 0.160885 1 Xe px 12 0.154736 1 Xe pz + 19 0.151846 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-2.953193D-01 + MO Center= -1.2D-16, -6.8D-16, 1.9D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.937885 1 Xe pz 15 0.559157 1 Xe pz - 12 0.252999 1 Xe pz 21 0.238785 1 Xe pz - + 17 0.803438 1 Xe py 14 0.479001 1 Xe py + 16 -0.468141 1 Xe px 13 -0.279101 1 Xe px + 11 0.216732 1 Xe py 20 0.204555 1 Xe py + Vector 28 Occ=0.000000D+00 E= 1.551888D-01 - MO Center= 7.2D-14, 6.0D-13, 1.4D-13, r^2= 4.2D+00 + MO Center= 6.7D-14, 1.7D-13, -5.2D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.888173 1 Xe s 5 1.754545 1 Xe s @@ -27242,101 +44572,422 @@ set dft:direct F 39 -1.200198 1 Xe dzz 4 0.721040 1 Xe s 28 0.645905 1 Xe dxx 31 0.645905 1 Xe dyy 33 0.645905 1 Xe dzz 3 -0.388794 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 1.949943D-01 - MO Center= -2.0D-13, -4.0D-14, -3.2D-14, r^2= 5.0D+00 + + Vector 29 Occ=0.000000D+00 E= 1.949947D-01 + MO Center= -1.1D-13, -6.4D-14, 8.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.292955 1 Xe px 16 1.176510 1 Xe px - 13 0.475405 1 Xe px 21 -0.250172 1 Xe pz - 20 -0.240949 1 Xe py 18 0.227641 1 Xe pz - 17 0.219248 1 Xe py 10 0.203922 1 Xe px - - Vector 30 Occ=0.000000D+00 E= 1.949943D-01 - MO Center= 1.6D-13, -4.1D-13, -3.2D-13, r^2= 5.0D+00 + 19 -0.917367 1 Xe px 16 0.834747 1 Xe px + 21 0.807400 1 Xe pz 18 -0.734685 1 Xe pz + 20 -0.546734 1 Xe py 17 0.497494 1 Xe py + 13 0.337305 1 Xe px 15 -0.296872 1 Xe pz + 14 0.201028 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 1.949947D-01 + MO Center= -2.7D-14, -3.1D-14, -5.1D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.032092 1 Xe py 17 0.939140 1 Xe py - 21 -0.780553 1 Xe pz 18 0.710256 1 Xe pz - 14 0.379489 1 Xe py 19 0.343364 1 Xe px - 16 -0.312440 1 Xe px 15 0.287001 1 Xe pz - 11 0.162779 1 Xe py - - Vector 31 Occ=0.000000D+00 E= 1.949943D-01 - MO Center= 1.8D-14, -1.5D-13, 2.0D-13, r^2= 5.0D+00 + 21 -1.056769 1 Xe pz 18 0.961595 1 Xe pz + 19 -0.587474 1 Xe px 20 -0.574881 1 Xe py + 16 0.534565 1 Xe px 17 0.523107 1 Xe py + 15 0.388562 1 Xe pz 13 0.216008 1 Xe px + 14 0.211377 1 Xe py 12 0.166671 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 1.949947D-01 + MO Center= 6.8D-14, -1.0D-13, 1.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.058549 1 Xe pz 18 0.963214 1 Xe pz - 20 0.817989 1 Xe py 17 -0.744320 1 Xe py - 15 0.389217 1 Xe pz 14 -0.300765 1 Xe py - 12 0.166952 1 Xe pz - - Vector 32 Occ=0.000000D+00 E= 2.781274D-01 - MO Center= -4.8D-15, 5.0D-15, -2.2D-16, r^2= 1.9D+00 + 20 -1.078410 1 Xe py 17 0.981287 1 Xe py + 19 0.778260 1 Xe px 16 -0.708169 1 Xe px + 14 0.396519 1 Xe py 13 -0.286157 1 Xe px + 11 0.170085 1 Xe py 21 0.154008 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 2.781275D-01 + MO Center= -5.4D-15, 5.6D-16, 2.6D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.808453 1 Xe dxy 29 0.618794 1 Xe dxy - 23 -0.220823 1 Xe dxy - - Vector 33 Occ=0.000000D+00 E= 2.781274D-01 - MO Center= -1.5D-16, -4.8D-15, 1.5D-14, r^2= 1.9D+00 + 39 0.953778 1 Xe dzz 34 -0.640320 1 Xe dxx + 38 -0.536533 1 Xe dyz 36 -0.348723 1 Xe dxz + 33 0.326352 1 Xe dzz 37 -0.313457 1 Xe dyy + 35 -0.242487 1 Xe dxy 28 -0.219097 1 Xe dxx + 32 -0.183584 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 2.781275D-01 + MO Center= 6.2D-15, 1.1D-14, -2.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.766441 1 Xe dyz 32 0.604419 1 Xe dyz - 36 0.250909 1 Xe dxz 26 -0.215693 1 Xe dyz - 39 -0.181573 1 Xe dzz 34 0.164971 1 Xe dxx - - Vector 34 Occ=0.000000D+00 E= 2.781274D-01 - MO Center= -1.1D-15, -1.5D-15, -9.8D-16, r^2= 1.9D+00 + 35 1.206552 1 Xe dxy 38 -0.828710 1 Xe dyz + 36 -0.489478 1 Xe dxz 34 0.481668 1 Xe dxx + 37 -0.478563 1 Xe dyy 29 0.412843 1 Xe dxy + 32 -0.283558 1 Xe dyz 30 -0.167484 1 Xe dxz + 28 0.164811 1 Xe dxx 31 -0.163749 1 Xe dyy + + Vector 34 Occ=0.000000D+00 E= 2.781275D-01 + MO Center= 5.8D-15, 3.7D-15, -1.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.027952 1 Xe dzz 37 -0.611040 1 Xe dyy - 34 -0.416912 1 Xe dxx 33 0.351732 1 Xe dzz - 38 0.283318 1 Xe dyz 31 -0.209078 1 Xe dyy - - Vector 35 Occ=0.000000D+00 E= 2.781274D-01 - MO Center= -4.3D-14, 1.1D-15, 1.3D-14, r^2= 1.9D+00 + 35 0.950240 1 Xe dxy 37 0.824762 1 Xe dyy + 34 -0.669037 1 Xe dxx 29 0.325142 1 Xe dxy + 38 -0.303072 1 Xe dyz 31 0.282207 1 Xe dyy + 28 -0.228923 1 Xe dxx 39 -0.155725 1 Xe dzz + + Vector 35 Occ=0.000000D+00 E= 2.781275D-01 + MO Center= -2.5D-15, 2.1D-15, -3.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.530552 1 Xe dxz 30 0.523706 1 Xe dxz - 34 -0.491967 1 Xe dxx 37 0.479481 1 Xe dyy - 24 -0.186889 1 Xe dxz 28 -0.168335 1 Xe dxx - 31 0.164063 1 Xe dyy - - Vector 36 Occ=0.000000D+00 E= 2.781274D-01 - MO Center= -4.5D-15, 3.9D-15, 8.7D-15, r^2= 1.9D+00 + 38 1.467229 1 Xe dyz 35 0.863628 1 Xe dxy + 32 0.502038 1 Xe dyz 39 0.355210 1 Xe dzz + 29 0.295506 1 Xe dxy 37 -0.249806 1 Xe dyy + 26 -0.179157 1 Xe dyz + + Vector 36 Occ=0.000000D+00 E= 2.781275D-01 + MO Center= 4.3D-15, -2.5D-15, -6.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.935822 1 Xe dxz 34 0.806464 1 Xe dxx - 37 -0.703102 1 Xe dyy 30 0.320208 1 Xe dxz - 38 -0.291707 1 Xe dyz 28 0.275946 1 Xe dxx - 31 -0.240579 1 Xe dyy 35 0.180251 1 Xe dxy - + 36 1.712192 1 Xe dxz 30 0.585857 1 Xe dxz + 35 0.375247 1 Xe dxy 38 -0.291459 1 Xe dyz + 24 -0.209069 1 Xe dxz 39 0.203152 1 Xe dzz + 37 -0.177434 1 Xe dyy + Vector 37 Occ=0.000000D+00 E= 1.128094D+00 - MO Center= 4.9D-16, -2.9D-15, -5.1D-16, r^2= 2.8D+00 + MO Center= -8.1D-16, -1.6D-15, 5.1D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.867102 1 Xe s 34 -2.755068 1 Xe dxx 37 -2.755068 1 Xe dyy 39 -2.755068 1 Xe dzz 28 1.499271 1 Xe dxx 31 1.499271 1 Xe dyy - 33 1.499271 1 Xe dzz 5 -1.321610 1 Xe s + 33 1.499271 1 Xe dzz 5 -1.321611 1 Xe s 4 1.239108 1 Xe s 2 -0.154150 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.075427D+00 + MO Center= 2.2D-17, 6.4D-16, -1.0D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.138951 1 Xe py 11 0.701667 1 Xe py + 15 0.330766 1 Xe pz 8 -0.205897 1 Xe py + 12 0.203773 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.075427D+00 + MO Center= -2.5D-16, 3.3D-16, -1.5D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.084284 1 Xe pz 12 0.667989 1 Xe pz + 13 -0.349778 1 Xe px 14 -0.338095 1 Xe py + 10 -0.215486 1 Xe px 11 -0.208288 1 Xe py + 9 -0.196014 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.284333D+00 + MO Center= -2.6D-16, 6.3D-17, 7.3D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.062241 1 Xe dzz 28 -0.638298 1 Xe dxx + 27 -0.426086 1 Xe dzz 31 -0.423942 1 Xe dyy + 22 0.256034 1 Xe dxx 25 0.170052 1 Xe dyy + 29 0.160233 1 Xe dxy 30 -0.157742 1 Xe dxz + + Vector 20 Occ=1.000000D+00 E=-2.284333D+00 + MO Center= -2.1D-16, -1.1D-15, -3.8D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.988520 1 Xe dyy 28 -0.864060 1 Xe dxx + 25 -0.396515 1 Xe dyy 22 0.346592 1 Xe dxx + + Vector 21 Occ=1.000000D+00 E=-2.284333D+00 + MO Center= 1.8D-16, -3.1D-16, -8.5D-19, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.857785 1 Xe dxy 23 -0.745195 1 Xe dxy + + Vector 22 Occ=1.000000D+00 E=-2.284333D+00 + MO Center= -6.2D-18, -1.2D-16, -4.8D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.863056 1 Xe dyz 26 -0.747309 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.284333D+00 + MO Center= 6.0D-17, 2.7D-19, 6.1D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.856818 1 Xe dxz 24 -0.744807 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-6.566826D-01 + MO Center= -2.3D-15, 1.0D-14, 2.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.699695 1 Xe s 4 0.633756 1 Xe s + 6 -0.438077 1 Xe s 3 -0.288768 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-2.953193D-01 + MO Center= -3.7D-16, 6.9D-16, 1.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.914573 1 Xe pz 15 0.545259 1 Xe pz + 12 0.246711 1 Xe pz 21 0.232849 1 Xe pz + 17 -0.171978 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-2.953193D-01 + MO Center= 1.1D-14, 2.9D-15, -1.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.919729 1 Xe px 13 0.548333 1 Xe px + 10 0.248102 1 Xe px 19 0.234162 1 Xe px + 17 0.165116 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-2.953193D-01 + MO Center= 4.5D-15, 1.2D-15, 4.2D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.909335 1 Xe py 14 0.542136 1 Xe py + 11 0.245298 1 Xe py 20 0.231516 1 Xe py + 18 0.191631 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 1.551888D-01 + MO Center= -5.8D-14, 2.1D-13, -3.9D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.888173 1 Xe s 5 1.754545 1 Xe s + 34 -1.200198 1 Xe dxx 37 -1.200198 1 Xe dyy + 39 -1.200198 1 Xe dzz 4 0.721040 1 Xe s + 28 0.645905 1 Xe dxx 31 0.645905 1 Xe dyy + 33 0.645905 1 Xe dzz 3 -0.388794 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.949947D-01 + MO Center= 5.2D-14, -2.9D-14, -7.9D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.891589 1 Xe pz 19 -0.850983 1 Xe px + 18 -0.811291 1 Xe pz 16 0.774342 1 Xe px + 20 0.522755 1 Xe py 17 -0.475675 1 Xe py + 15 -0.327827 1 Xe pz 13 0.312897 1 Xe px + 14 -0.192211 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 1.949947D-01 + MO Center= -5.1D-14, -3.9D-14, -3.0D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.986799 1 Xe px 16 0.897926 1 Xe px + 20 -0.754342 1 Xe py 17 0.686405 1 Xe py + 21 -0.499572 1 Xe pz 18 0.454579 1 Xe pz + 13 0.362835 1 Xe px 14 0.277363 1 Xe py + 15 0.183687 1 Xe pz 10 0.155636 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.949947D-01 + MO Center= 5.4D-14, -1.5D-13, 1.1D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.974716 1 Xe py 17 0.886931 1 Xe py + 21 0.864796 1 Xe pz 18 -0.786912 1 Xe pz + 14 0.358392 1 Xe py 15 -0.317976 1 Xe pz + 19 0.307298 1 Xe px 16 -0.279622 1 Xe px + 11 0.153730 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.781275D-01 + MO Center= 1.5D-15, 4.3D-16, 3.7D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.943523 1 Xe dzz 35 0.707329 1 Xe dxy + 37 -0.608617 1 Xe dyy 34 -0.334906 1 Xe dxx + 33 0.322843 1 Xe dzz 29 0.242025 1 Xe dxy + 38 0.222404 1 Xe dyz 31 -0.208249 1 Xe dyy + + Vector 33 Occ=0.000000D+00 E= 2.781275D-01 + MO Center= -6.4D-15, -9.8D-15, -7.6D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.957937 1 Xe dxx 37 -0.630922 1 Xe dyy + 35 0.575399 1 Xe dxy 38 0.353173 1 Xe dyz + 28 0.327775 1 Xe dxx 39 -0.327015 1 Xe dzz + 31 -0.215881 1 Xe dyy 29 0.196883 1 Xe dxy + + Vector 34 Occ=0.000000D+00 E= 2.781275D-01 + MO Center= -3.4D-17, 3.3D-15, 1.8D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.236723 1 Xe dxz 35 1.064054 1 Xe dxy + 38 0.441942 1 Xe dyz 30 0.423167 1 Xe dxz + 37 0.385837 1 Xe dyy 29 0.364085 1 Xe dxy + 39 -0.204856 1 Xe dzz 34 -0.180981 1 Xe dxx + 24 -0.151011 1 Xe dxz 32 0.151218 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 2.781275D-01 + MO Center= 6.9D-16, 5.0D-15, -2.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.694756 1 Xe dyz 35 -0.633182 1 Xe dxy + 32 0.579891 1 Xe dyz 29 -0.216654 1 Xe dxy + 26 -0.206940 1 Xe dyz + + Vector 36 Occ=0.000000D+00 E= 2.781275D-01 + MO Center= -4.3D-15, -2.3D-17, -3.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.323686 1 Xe dxz 35 -0.969360 1 Xe dxy + 30 0.452923 1 Xe dxz 37 -0.426334 1 Xe dyy + 29 -0.331684 1 Xe dxy 38 -0.249969 1 Xe dyz + 39 0.247155 1 Xe dzz 34 0.179178 1 Xe dxx + 24 -0.161630 1 Xe dxz + + Vector 37 Occ=0.000000D+00 E= 1.128094D+00 + MO Center= 4.3D-16, -1.2D-15, 4.9D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.867102 1 Xe s 34 -2.755068 1 Xe dxx + 37 -2.755068 1 Xe dyy 39 -2.755068 1 Xe dzz + 28 1.499271 1 Xe dxx 31 1.499271 1 Xe dyy + 33 1.499271 1 Xe dzz 5 -1.321611 1 Xe s + 4 1.239108 1 Xe s 2 -0.154150 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 12.8s wall: 12.8s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 7 8 10 + overlap 1.000 1.000 0.942 0.950 0.941 1.000 0.798 0.812 0.851 0.711 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 14 12 15 18 16 17 19 20 + overlap 0.803 0.776 0.899 0.793 1.000 0.717 0.776 0.686 0.872 0.877 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 0.939 0.922 0.926 1.000 0.712 0.637 0.872 1.000 0.678 0.860 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 35 36 32 36 37 38 39 + overlap 0.794 0.712 0.679 0.593 0.602 0.671 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 2.50E-4 1.00E-3 2.62E-4 2.62E-4 2.64E-4 5.28E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.91 0.91 0.92 0.92 0.92 0.92 0.18 0.0 0.0 0.0 +dft:xcrho 40 52 60 0.13 0.14 0.14 0.13 0.14 0.14 2.40E-3 0.0 0.0 0.0 +dft:tabcd 40 52 60 0.18 0.19 0.20 0.19 0.19 0.20 3.36E-3 0.0 0.0 0.0 +dft:ebf 40 52 60 4.60E-2 4.82E-2 5.00E-2 4.86E-2 4.97E-2 5.15E-2 8.58E-4 0.0 0.0 0.0 +dft:excf 40 52 60 1.80E-2 1.82E-2 1.90E-2 1.81E-2 1.91E-2 1.99E-2 3.31E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.75E-3 3.00E-3 2.78E-3 2.78E-3 2.79E-3 2.53E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.96E-5 4.17E-5 4.46E-5 8.92E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.60E-3 1.60E-3 1.60E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.75E-3 6.00E-3 5.13E-3 5.13E-3 5.13E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.91 0.91 0.92 0.92 0.92 0.92 0.18 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 3.75E-3 5.00E-3 4.76E-3 4.85E-3 4.88E-3 6.43E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.00E-2 1.20E-2 1.24E-2 1.24E-2 1.24E-2 1.24E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.67D-04s + + + Task times cpu: 1.1s wall: 1.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.428000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 1.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F T 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.572000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -27354,12 +45005,15 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.428 + mPW91 Exchange Functional 0.572 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -27371,7 +45025,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -27386,7 +45040,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -27395,18 +45049,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.42800000 Hartree-Fock Exchange - 1.00000000 MPW1K (BJ Lynch, PL Fast, M Harris, DG Truhlar, J.Phys.Chem. A 104, 4811 (2000) doi:10.1021/jp000497z) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -27415,132 +45063,143 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 96.0 + Time prior to 1st pass: 96.0 - Time after variat. SCF: 1152.1 - Time prior to 1st pass: 1152.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.4553834536 -7.23D+03 1.00D-02 1.18D+00 1154.7 - d= 0,ls=0.0,diis 2 -7234.4579828104 -2.60D-03 2.34D-03 1.15D-03 1157.3 - d= 0,ls=0.0,diis 3 -7234.4581161015 -1.33D-04 7.52D-04 2.50D-04 1159.8 - d= 0,ls=0.0,diis 4 -7234.4581452227 -2.91D-05 2.02D-05 9.36D-08 1162.4 - d= 0,ls=0.0,diis 5 -7234.4581452367 -1.40D-08 1.79D-06 3.40D-10 1164.9 + d= 0,ls=0.0,diis 1 -7234.4553834473 -7.23D+03 5.00D-03 2.95D-01 96.2 + 5.00D-03 2.95D-01 + d= 0,ls=0.0,diis 2 -7234.4579828057 -2.60D-03 1.17D-03 2.86D-04 96.4 + 1.17D-03 2.86D-04 + d= 0,ls=0.0,diis 3 -7234.4581161042 -1.33D-04 3.76D-04 6.26D-05 96.6 + 3.76D-04 6.26D-05 + d= 0,ls=0.0,diis 4 -7234.4581452252 -2.91D-05 1.01D-05 2.34D-08 96.8 + 1.01D-05 2.34D-08 + d= 0,ls=0.0,diis 5 -7234.4581452392 -1.40D-08 8.95D-07 8.49D-11 97.0 + 8.95D-07 8.49D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.458145236678 - One electron energy = -9932.023588618978 - Coulomb energy = 2879.647090515696 - Exchange-Corr. energy = -182.081647133396 + Total DFT energy = -7234.458145239189 + One electron energy = -9932.023588424498 + Coulomb energy = 2879.647090315257 + Exchange-Corr. energy = -182.081647129948 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000033063 - Total iterative time = 12.8s + Total iterative time = 1.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.506441D+00 - MO Center= -6.0D-16, -3.0D-17, 2.4D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.506441D+00 + MO Center= -1.8D-16, -2.3D-16, -3.8D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.187566 1 Xe pz 12 0.729561 1 Xe pz - 9 -0.213853 1 Xe pz - - Vector 18 Occ=2.000000D+00 E=-5.506441D+00 - MO Center= -1.6D-16, -1.7D-16, -1.2D-16, r^2= 1.9D-01 + 15 1.183832 1 Xe pz 12 0.727267 1 Xe pz + 9 -0.213181 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.506441D+00 + MO Center= -6.5D-16, 5.3D-16, -1.2D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.158307 1 Xe px 10 0.711587 1 Xe px - 14 -0.270351 1 Xe py 7 -0.208584 1 Xe px - 11 -0.166086 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.523764D+00 - MO Center= 3.5D-16, -2.6D-16, 3.3D-17, r^2= 2.5D-01 + 13 1.082251 1 Xe px 10 0.664863 1 Xe px + 14 0.479795 1 Xe py 11 0.294754 1 Xe py + 7 -0.194888 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.523764D+00 + MO Center= -6.4D-17, -1.1D-16, -2.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.033023 1 Xe dyy 28 -0.778263 1 Xe dxx - 25 -0.412784 1 Xe dyy 22 0.310985 1 Xe dxx - 33 -0.254760 1 Xe dzz - - Vector 20 Occ=2.000000D+00 E=-2.523764D+00 - MO Center= 2.9D-16, -6.3D-17, 6.0D-17, r^2= 2.5D-01 + 33 1.056705 1 Xe dzz 31 -0.710392 1 Xe dyy + 27 -0.422247 1 Xe dzz 28 -0.346313 1 Xe dxx + 25 0.283864 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.523764D+00 + MO Center= -1.6D-16, -3.5D-16, -2.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.574418 1 Xe dxy 30 -0.930139 1 Xe dxz - 23 -0.629119 1 Xe dxy 24 0.371673 1 Xe dxz - 32 -0.207145 1 Xe dyz 33 -0.181543 1 Xe dzz - - Vector 21 Occ=2.000000D+00 E=-2.523764D+00 - MO Center= 1.0D-16, 7.8D-17, -1.3D-16, r^2= 2.5D-01 + 28 0.981814 1 Xe dxx 31 -0.772390 1 Xe dyy + 30 -0.518706 1 Xe dxz 22 -0.392322 1 Xe dxx + 25 0.308638 1 Xe dyy 33 -0.209424 1 Xe dzz + 24 0.207269 1 Xe dxz + + Vector 21 Occ=1.000000D+00 E=-2.523764D+00 + MO Center= 1.6D-17, 2.0D-16, -1.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.019301 1 Xe dzz 28 -0.732654 1 Xe dxx - 27 -0.407301 1 Xe dzz 30 -0.390684 1 Xe dxz - 22 0.292760 1 Xe dxx 31 -0.286647 1 Xe dyy - 24 0.156113 1 Xe dxz - - Vector 22 Occ=2.000000D+00 E=-2.523764D+00 - MO Center= -2.3D-17, 9.4D-17, 2.7D-16, r^2= 2.5D-01 + 32 1.401220 1 Xe dyz 29 -1.205271 1 Xe dxy + 26 -0.559911 1 Xe dyz 23 0.481612 1 Xe dxy + 30 -0.226619 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.523764D+00 + MO Center= -8.2D-17, -7.7D-17, 7.5D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.841216 1 Xe dyz 26 -0.735729 1 Xe dyz - 30 -0.280096 1 Xe dxz - - Vector 23 Occ=2.000000D+00 E=-2.523764D+00 - MO Center= 7.5D-16, -2.5D-16, -3.0D-16, r^2= 2.5D-01 + 29 1.185609 1 Xe dxy 32 1.174662 1 Xe dyz + 30 0.787104 1 Xe dxz 23 -0.473755 1 Xe dxy + 26 -0.469381 1 Xe dyz 24 -0.314518 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.523764D+00 + MO Center= 1.5D-15, -4.4D-16, -5.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.544675 1 Xe dxz 29 0.992296 1 Xe dxy - 24 -0.617234 1 Xe dxz 23 -0.396510 1 Xe dxy - 32 0.218705 1 Xe dyz - - Vector 24 Occ=2.000000D+00 E=-8.035702D-01 - MO Center= -8.0D-15, 5.8D-15, -5.1D-15, r^2= 1.2D+00 + 30 1.595052 1 Xe dxz 29 -0.786281 1 Xe dxy + 24 -0.637364 1 Xe dxz 32 -0.377188 1 Xe dyz + 23 0.314189 1 Xe dxy 28 0.229396 1 Xe dxx + 31 -0.191149 1 Xe dyy 26 0.150720 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-8.035702D-01 + MO Center= -1.1D-15, 4.2D-15, -7.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.694823 1 Xe s 4 0.582942 1 Xe s 6 -0.445695 1 Xe s 3 -0.281969 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.867686D-01 - MO Center= -1.4D-15, -5.4D-15, 5.4D-15, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.867686D-01 + MO Center= -7.1D-16, 3.1D-16, 2.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.903124 1 Xe py 14 0.535728 1 Xe py - 11 0.241411 1 Xe py 16 -0.233977 1 Xe px - 20 0.220840 1 Xe py 18 -0.163149 1 Xe pz - - Vector 26 Occ=2.000000D+00 E=-3.867686D-01 - MO Center= -5.7D-16, -3.8D-15, -2.0D-15, r^2= 1.7D+00 + 16 0.811365 1 Xe px 13 0.481297 1 Xe px + 17 0.482787 1 Xe py 14 0.286387 1 Xe py + 10 0.216883 1 Xe px 19 0.198402 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.867686D-01 + MO Center= -1.4D-15, 9.5D-16, -1.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.814476 1 Xe px 13 0.483143 1 Xe px - 18 -0.466433 1 Xe pz 15 -0.276685 1 Xe pz - 10 0.217715 1 Xe px 19 0.199163 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-3.867686D-01 - MO Center= -4.0D-16, -2.0D-16, 2.3D-15, r^2= 1.7D+00 + 17 0.792564 1 Xe py 16 -0.487807 1 Xe px + 14 0.470144 1 Xe py 13 -0.289364 1 Xe px + 11 0.211858 1 Xe py 20 0.193805 1 Xe py + 18 -0.175737 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.867686D-01 + MO Center= -6.5D-15, -5.2D-15, -1.8D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.807972 1 Xe pz 15 0.479285 1 Xe pz - 16 0.422942 1 Xe px 17 0.255533 1 Xe py - 13 0.250887 1 Xe px 12 0.215977 1 Xe pz - 21 0.197573 1 Xe pz 14 0.151581 1 Xe py - + 18 0.927639 1 Xe pz 15 0.550270 1 Xe pz + 12 0.247964 1 Xe pz 21 0.226835 1 Xe pz + 17 0.189092 1 Xe py + Vector 28 Occ=0.000000D+00 E= 2.058902D-01 - MO Center= -7.5D-13, -9.6D-14, -1.7D-13, r^2= 4.2D+00 + MO Center= -1.2D-14, -6.4D-14, -2.9D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.988485 1 Xe s 5 1.744067 1 Xe s @@ -27548,84 +45207,74 @@ set dft:direct F 39 -1.248343 1 Xe dzz 4 0.726115 1 Xe s 28 0.661936 1 Xe dxx 31 0.661936 1 Xe dyy 33 0.661936 1 Xe dzz 3 -0.388113 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.454832D-01 - MO Center= -1.2D-14, 1.1D-14, 7.0D-14, r^2= 5.0D+00 + MO Center= -7.1D-15, -1.7D-14, 1.2D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.297231 1 Xe pz 18 -1.173917 1 Xe pz - 15 -0.472138 1 Xe pz 20 0.270601 1 Xe py - 17 -0.244878 1 Xe py 12 -0.201652 1 Xe pz - 19 -0.199973 1 Xe px 16 0.180963 1 Xe px - + 19 1.272756 1 Xe px 16 -1.151769 1 Xe px + 13 -0.463230 1 Xe px 20 -0.384530 1 Xe py + 17 0.347977 1 Xe py 10 -0.197847 1 Xe px + 21 -0.168078 1 Xe pz 18 0.152100 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 2.454832D-01 - MO Center= 7.4D-14, -2.1D-13, 5.8D-14, r^2= 5.0D+00 + MO Center= 1.0D-14, 4.8D-15, 3.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.195823 1 Xe py 17 -1.082149 1 Xe py - 19 -0.508483 1 Xe px 16 0.460147 1 Xe px - 14 -0.435230 1 Xe py 21 -0.327832 1 Xe pz - 18 0.296669 1 Xe pz 11 -0.185888 1 Xe py - 13 0.185067 1 Xe px - + 21 1.320041 1 Xe pz 18 -1.194559 1 Xe pz + 15 -0.480440 1 Xe pz 12 -0.205198 1 Xe pz + 19 0.206076 1 Xe px 16 -0.186486 1 Xe px + Vector 31 Occ=0.000000D+00 E= 2.454832D-01 - MO Center= 6.6D-13, 2.8D-13, 4.0D-14, r^2= 5.0D+00 + MO Center= 4.1D-14, 6.7D-14, -4.4D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.223715 1 Xe px 16 -1.107389 1 Xe px - 20 0.541114 1 Xe py 17 -0.489676 1 Xe py - 13 -0.445381 1 Xe px 14 -0.196943 1 Xe py - 10 -0.190224 1 Xe px - + 20 1.279497 1 Xe py 17 -1.157869 1 Xe py + 14 -0.465683 1 Xe py 19 0.365577 1 Xe px + 16 -0.330826 1 Xe px 11 -0.198895 1 Xe py + 21 -0.158944 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 3.405745D-01 - MO Center= -2.0D-15, 2.2D-15, -2.4D-15, r^2= 1.9D+00 + MO Center= -2.8D-14, 5.0D-15, 2.2D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.299902 1 Xe dxz 34 0.624437 1 Xe dxx - 37 -0.624303 1 Xe dyy 30 0.442619 1 Xe dxz - 38 0.233260 1 Xe dyz 28 0.212622 1 Xe dxx - 31 -0.212576 1 Xe dyy 24 -0.157323 1 Xe dxz - + 38 1.158115 1 Xe dyz 36 1.122990 1 Xe dxz + 35 -0.837822 1 Xe dxy 32 0.394340 1 Xe dyz + 30 0.382380 1 Xe dxz 29 -0.285280 1 Xe dxy + Vector 33 Occ=0.000000D+00 E= 3.405745D-01 - MO Center= 1.5D-15, 8.1D-16, -5.7D-15, r^2= 1.9D+00 + MO Center= 4.3D-15, 5.2D-15, 1.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.560538 1 Xe dyz 36 -0.767324 1 Xe dxz - 32 0.531366 1 Xe dyz 37 -0.267409 1 Xe dyy - 30 -0.261275 1 Xe dxz 34 0.236322 1 Xe dxx - 26 -0.188868 1 Xe dyz 35 -0.153706 1 Xe dxy - + 35 1.595070 1 Xe dxy 38 0.783844 1 Xe dyz + 29 0.543124 1 Xe dxy 36 0.381635 1 Xe dxz + 32 0.266900 1 Xe dyz 23 -0.193047 1 Xe dxy + Vector 34 Occ=0.000000D+00 E= 3.405745D-01 - MO Center= 2.9D-14, 2.3D-14, -2.3D-15, r^2= 1.9D+00 + MO Center= 5.7D-16, 3.5D-16, 2.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.647273 1 Xe dxy 29 0.560899 1 Xe dxy - 39 -0.432589 1 Xe dzz 34 0.231228 1 Xe dxx - 37 0.201361 1 Xe dyy 23 -0.199365 1 Xe dxy - 38 0.167425 1 Xe dyz - + 36 1.377518 1 Xe dxz 38 -1.161312 1 Xe dyz + 30 0.469047 1 Xe dxz 32 -0.395429 1 Xe dyz + 35 0.241105 1 Xe dxy 24 -0.166717 1 Xe dxz + Vector 35 Occ=0.000000D+00 E= 3.405745D-01 - MO Center= 7.0D-15, -8.6D-15, 1.8D-15, r^2= 1.9D+00 + MO Center= 6.5D-16, -1.5D-15, -2.2D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.925963 1 Xe dzz 35 0.740685 1 Xe dxy - 37 -0.612737 1 Xe dyy 33 0.315292 1 Xe dzz - 34 -0.313226 1 Xe dxx 29 0.252204 1 Xe dxy - 36 -0.236044 1 Xe dxz 31 -0.208638 1 Xe dyy - 38 -0.195127 1 Xe dyz - + 34 0.972158 1 Xe dxx 37 -0.828506 1 Xe dyy + 28 0.331021 1 Xe dxx 31 -0.282107 1 Xe dyy + Vector 36 Occ=0.000000D+00 E= 3.405745D-01 - MO Center= -6.5D-16, 5.2D-15, 5.9D-15, r^2= 1.9D+00 + MO Center= -6.7D-16, -3.9D-16, 2.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.984674 1 Xe dxz 38 0.865181 1 Xe dyz - 34 -0.709999 1 Xe dxx 37 0.473487 1 Xe dyy - 30 0.335283 1 Xe dxz 32 0.294596 1 Xe dyz - 28 -0.241756 1 Xe dxx 39 0.236512 1 Xe dzz - 31 0.161223 1 Xe dyy - + 39 1.039614 1 Xe dzz 37 -0.644205 1 Xe dyy + 34 -0.395409 1 Xe dxx 33 0.353990 1 Xe dzz + 31 -0.219353 1 Xe dyy + Vector 37 Occ=0.000000D+00 E= 1.224933D+00 - MO Center= 2.9D-15, 7.2D-16, 6.2D-16, r^2= 2.8D+00 + MO Center= -1.7D-16, 1.1D-16, 8.5D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.817031 1 Xe s 34 -2.757591 1 Xe dxx @@ -27633,22 +45282,334 @@ set dft:direct F 28 1.575201 1 Xe dxx 31 1.575201 1 Xe dyy 33 1.575201 1 Xe dzz 5 -1.424537 1 Xe s 4 1.383309 1 Xe s 2 -0.151351 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.506441D+00 + MO Center= -2.5D-16, -5.8D-16, 5.2D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.783950 1 Xe py 13 -0.707071 1 Xe px + 15 0.548546 1 Xe pz 11 0.481607 1 Xe py + 10 -0.434377 1 Xe px 12 0.336990 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.506441D+00 + MO Center= 1.2D-17, -9.2D-16, 5.8D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.950390 1 Xe px 10 0.583856 1 Xe px + 15 0.515360 1 Xe pz 14 0.496580 1 Xe py + 12 0.316603 1 Xe pz 11 0.305066 1 Xe py + 7 -0.171143 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.523764D+00 + MO Center= 1.0D-15, 3.2D-16, -1.6D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.053421 1 Xe dzz 28 -0.717213 1 Xe dxx + 27 -0.420935 1 Xe dzz 31 -0.336208 1 Xe dyy + 22 0.286590 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.523764D+00 + MO Center= -7.2D-16, 1.5D-15, -8.9D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.022743 1 Xe dyy 28 -0.802004 1 Xe dxx + 25 -0.408676 1 Xe dyy 22 0.320471 1 Xe dxx + 33 -0.220739 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.523764D+00 + MO Center= -2.3D-17, -7.6D-17, 6.1D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.860226 1 Xe dxy 23 -0.743324 1 Xe dxy + + Vector 22 Occ=1.000000D+00 E=-2.523764D+00 + MO Center= -8.9D-18, 4.7D-17, -4.0D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.816162 1 Xe dyz 26 -0.725717 1 Xe dyz + 30 0.413436 1 Xe dxz 24 -0.165204 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.523764D+00 + MO Center= 4.6D-16, -8.7D-17, 1.2D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.811671 1 Xe dxz 24 -0.723922 1 Xe dxz + 32 -0.419911 1 Xe dyz 26 0.167792 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-8.035702D-01 + MO Center= 1.2D-15, 4.3D-15, -9.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.694823 1 Xe s 4 0.582942 1 Xe s + 6 -0.445695 1 Xe s 3 -0.281969 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.867686D-01 + MO Center= -2.1D-15, 6.6D-16, 9.3D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.692662 1 Xe px 17 -0.577177 1 Xe py + 13 0.410883 1 Xe px 14 -0.342378 1 Xe py + 18 -0.289969 1 Xe pz 10 0.185153 1 Xe px + 15 -0.172008 1 Xe pz 19 0.169376 1 Xe px + 11 -0.154283 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.867686D-01 + MO Center= -1.6D-15, -4.8D-15, 8.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.820096 1 Xe pz 15 0.486476 1 Xe pz + 17 -0.471177 1 Xe py 14 -0.279500 1 Xe py + 12 0.219217 1 Xe pz 21 0.200537 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.867686D-01 + MO Center= -2.9D-15, -2.4D-16, -4.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.644038 1 Xe px 17 0.584684 1 Xe py + 13 0.382039 1 Xe px 18 0.374642 1 Xe pz + 14 0.346831 1 Xe py 15 0.222236 1 Xe pz + 10 0.172156 1 Xe px 19 0.157486 1 Xe px + 11 0.156290 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.058902D-01 + MO Center= -2.4D-13, 1.2D-13, 2.7D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.988485 1 Xe s 5 1.744067 1 Xe s + 34 -1.248343 1 Xe dxx 37 -1.248343 1 Xe dyy + 39 -1.248343 1 Xe dzz 4 0.726115 1 Xe s + 28 0.661936 1 Xe dxx 31 0.661936 1 Xe dyy + 33 0.661936 1 Xe dzz 3 -0.388113 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.454832D-01 + MO Center= -3.2D-14, 5.9D-15, -3.4D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.968195 1 Xe px 21 0.909911 1 Xe pz + 16 -0.876159 1 Xe px 18 -0.823416 1 Xe pz + 13 -0.352382 1 Xe px 15 -0.331170 1 Xe pz + 20 0.175164 1 Xe py 17 -0.158513 1 Xe py + 10 -0.150504 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 2.454832D-01 + MO Center= -3.2D-15, -4.0D-14, 7.5D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.298806 1 Xe py 17 -1.175343 1 Xe py + 14 -0.472711 1 Xe py 21 -0.323120 1 Xe pz + 18 0.292404 1 Xe pz 11 -0.201897 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 2.454832D-01 + MO Center= 2.5D-13, -6.8D-14, -2.5D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.929343 1 Xe pz 19 0.924068 1 Xe px + 18 0.841000 1 Xe pz 16 -0.836227 1 Xe px + 15 0.338242 1 Xe pz 13 -0.336322 1 Xe px + 20 -0.280076 1 Xe py 17 0.253452 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.405745D-01 + MO Center= 4.0D-16, -3.7D-15, 1.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.687136 1 Xe dyz 35 0.674285 1 Xe dxy + 32 0.574472 1 Xe dyz 29 0.229595 1 Xe dxy + 26 -0.204189 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 3.405745D-01 + MO Center= 1.8D-14, -1.5D-14, -1.1D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.304834 1 Xe dxy 36 1.170222 1 Xe dxz + 38 -0.481978 1 Xe dyz 29 0.444298 1 Xe dxy + 30 0.398462 1 Xe dxz 32 -0.164114 1 Xe dyz + 23 -0.157920 1 Xe dxy + + Vector 34 Occ=0.000000D+00 E= 3.405745D-01 + MO Center= 1.4D-14, -3.6D-15, 1.5D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.389836 1 Xe dxz 35 -1.070982 1 Xe dxy + 30 0.473241 1 Xe dxz 38 0.474967 1 Xe dyz + 29 -0.364671 1 Xe dxy 24 -0.168208 1 Xe dxz + 32 0.161727 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.405745D-01 + MO Center= -1.6D-16, 3.9D-17, -1.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.945832 1 Xe dzz 34 0.866786 1 Xe dxx + 33 -0.322057 1 Xe dzz 28 0.295142 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 3.405745D-01 + MO Center= -2.6D-15, -8.0D-16, 1.5D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.046500 1 Xe dyy 34 -0.591699 1 Xe dxx + 39 -0.454800 1 Xe dzz 31 0.356335 1 Xe dyy + 28 -0.201475 1 Xe dxx 33 -0.154860 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.224933D+00 + MO Center= 1.4D-15, 4.7D-17, -1.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.817031 1 Xe s 34 -2.757591 1 Xe dxx + 37 -2.757591 1 Xe dyy 39 -2.757591 1 Xe dzz + 28 1.575201 1 Xe dxx 31 1.575201 1 Xe dyy + 33 1.575201 1 Xe dzz 5 -1.424537 1 Xe s + 4 1.383309 1 Xe s 2 -0.151351 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.7s wall: 14.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 0.773 0.724 0.745 1.000 0.730 0.932 0.786 0.693 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 14 11 12 15 17 16 18 19 20 + overlap 0.702 0.851 0.921 0.938 1.000 0.845 0.806 0.938 0.920 0.866 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 22 23 24 27 25 26 28 31 29 + overlap 0.673 0.736 0.833 1.000 0.866 0.830 0.750 1.000 0.802 0.790 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 34 32 33 36 35 37 38 39 + overlap 0.968 0.910 0.719 0.752 0.833 0.833 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.56E-4 2.57E-4 2.59E-4 5.18E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.14 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.94 0.94 0.94 0.94 0.94 0.94 0.19 0.0 0.0 0.0 +dft:xcrho 45 52 55 0.13 0.13 0.14 0.13 0.14 0.14 2.54E-3 0.0 0.0 0.0 +dft:tabcd 45 52 55 0.18 0.19 0.20 0.19 0.19 0.20 3.68E-3 0.0 0.0 0.0 +dft:ebf 45 52 55 4.80E-2 5.02E-2 5.20E-2 4.83E-2 4.97E-2 5.18E-2 9.43E-4 0.0 0.0 0.0 +dft:excf 45 52 55 4.50E-2 4.62E-2 4.80E-2 4.48E-2 4.73E-2 4.96E-2 9.02E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.75E-3 2.00E-3 2.82E-3 2.82E-3 2.82E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.08E-5 4.20E-5 4.39E-5 8.77E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 1.60E-3 1.61E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.75E-3 5.00E-3 5.11E-3 5.12E-3 5.12E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.94 0.94 0.95 0.95 0.95 0.95 0.19 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.75E-3 4.00E-3 4.76E-3 4.85E-3 4.88E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.02E-2 1.20E-2 1.22E-2 1.22E-2 1.22E-2 1.22E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.34D-04s + + + Task times cpu: 1.2s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.310000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.690000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F T 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -27666,12 +45627,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + MPW1B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.310 + mPW91 Exchange Functional 0.690 + B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -27683,7 +45646,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -27698,7 +45661,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -27707,18 +45670,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.31000000 Hartree-Fock Exchange - 1.00000000 MPW1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -27727,227 +45684,546 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 97.2 + Time prior to 1st pass: 97.2 - Time after variat. SCF: 1166.8 - Time prior to 1st pass: 1166.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.8721132971 -7.23D+03 1.15D-02 1.71D+00 1169.4 - d= 0,ls=0.0,diis 2 -7234.8756479638 -3.53D-03 3.72D-03 2.17D-03 1171.9 - d= 0,ls=0.0,diis 3 -7234.8758952893 -2.47D-04 1.31D-03 6.90D-04 1174.5 - d= 0,ls=0.0,diis 4 -7234.8759874076 -9.21D-05 2.96D-05 2.59D-07 1177.0 - d= 0,ls=0.0,diis 5 -7234.8759874491 -4.15D-08 1.81D-06 4.16D-10 1179.6 + d= 0,ls=0.0,diis 1 -7234.8721132737 -7.23D+03 5.76D-03 4.27D-01 97.4 + 5.76D-03 4.27D-01 + d= 0,ls=0.0,diis 2 -7234.8756479433 -3.53D-03 1.86D-03 5.42D-04 97.6 + 1.86D-03 5.42D-04 + d= 0,ls=0.0,diis 3 -7234.8758952789 -2.47D-04 6.56D-04 1.73D-04 97.9 + 6.56D-04 1.73D-04 + d= 0,ls=0.0,diis 4 -7234.8759873970 -9.21D-05 1.48D-05 6.47D-08 98.1 + 1.48D-05 6.47D-08 + d= 0,ls=0.0,diis 5 -7234.8759874385 -4.15D-08 9.07D-07 1.04D-10 98.3 + 9.07D-07 1.04D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.875987449100 - One electron energy = -9932.190683624580 - Coulomb energy = 2879.815110284091 - Exchange-Corr. energy = -182.500414108611 + Total DFT energy = -7234.875987438550 + One electron energy = -9932.190685040057 + Coulomb energy = 2879.815111738877 + Exchange-Corr. energy = -182.500414137369 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000033365 - Total iterative time = 12.8s + Total iterative time = 1.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.375722D+00 - MO Center= 5.4D-16, 2.8D-16, -3.9D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.375722D+00 + MO Center= 3.2D-16, -5.3D-16, 9.2D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.125980 1 Xe py 11 0.691913 1 Xe py - 15 0.332653 1 Xe pz 12 0.204415 1 Xe pz - 8 -0.202812 1 Xe py 13 0.192772 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-5.375722D+00 - MO Center= -8.0D-16, -1.2D-16, 1.3D-16, r^2= 1.9D-01 + 14 0.783186 1 Xe py 13 0.732852 1 Xe px + 15 0.514974 1 Xe pz 11 0.481267 1 Xe py + 10 0.450337 1 Xe px 12 0.316451 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.375722D+00 + MO Center= -3.0D-17, -3.5D-16, -1.4D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.168100 1 Xe px 10 0.717796 1 Xe px - 14 -0.217941 1 Xe py 7 -0.210399 1 Xe px - - Vector 19 Occ=2.000000D+00 E=-2.454129D+00 - MO Center= -2.2D-17, -2.1D-16, 9.7D-17, r^2= 2.5D-01 + 15 1.045545 1 Xe pz 12 0.642486 1 Xe pz + 13 -0.536855 1 Xe px 10 -0.329897 1 Xe px + 9 -0.188324 1 Xe pz 14 -0.185133 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.454129D+00 + MO Center= 1.4D-16, -5.3D-17, -1.9D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.770679 1 Xe dyz 26 -0.707844 1 Xe dyz - 29 0.437344 1 Xe dxy 30 0.363735 1 Xe dxz - 23 -0.174832 1 Xe dxy - - Vector 20 Occ=2.000000D+00 E=-2.454129D+00 - MO Center= -4.8D-16, 2.0D-16, 7.8D-17, r^2= 2.5D-01 + 33 1.062431 1 Xe dzz 31 -0.683159 1 Xe dyy + 27 -0.424716 1 Xe dzz 28 -0.379272 1 Xe dxx + 25 0.273098 1 Xe dyy 22 0.151617 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.454129D+00 + MO Center= -5.9D-16, 3.3D-19, 3.0D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.801727 1 Xe dxy 23 -0.720256 1 Xe dxy - 32 -0.382479 1 Xe dyz 30 -0.307085 1 Xe dxz - 26 0.152899 1 Xe dyz - - Vector 21 Occ=2.000000D+00 E=-2.454129D+00 - MO Center= 2.2D-16, -7.4D-17, -9.0D-17, r^2= 2.5D-01 + 28 0.989822 1 Xe dxx 31 -0.819345 1 Xe dyy + 22 -0.395690 1 Xe dxx 25 0.327540 1 Xe dyy + 29 0.308018 1 Xe dxy 33 -0.170477 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.454129D+00 + MO Center= -2.8D-16, 2.9D-16, 1.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.805482 1 Xe dxz 24 -0.721756 1 Xe dxz - 32 -0.419691 1 Xe dyz 29 0.218807 1 Xe dxy - 26 0.167775 1 Xe dyz - - Vector 22 Occ=2.000000D+00 E=-2.454129D+00 - MO Center= 5.6D-16, 3.1D-16, -9.5D-17, r^2= 2.5D-01 + 29 1.808506 1 Xe dxy 23 -0.722965 1 Xe dxy + 32 -0.294437 1 Xe dyz 28 -0.183935 1 Xe dxx + + Vector 22 Occ=1.000000D+00 E=-2.454129D+00 + MO Center= -5.9D-17, -6.2D-17, -2.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.014519 1 Xe dyy 28 -0.812545 1 Xe dxx - 25 -0.405562 1 Xe dyy 22 0.324822 1 Xe dxx - 33 -0.201974 1 Xe dzz 32 0.156750 1 Xe dyz - - Vector 23 Occ=2.000000D+00 E=-2.454129D+00 - MO Center= 6.7D-16, -6.2D-17, 5.5D-16, r^2= 2.5D-01 + 32 1.775414 1 Xe dyz 26 -0.709736 1 Xe dyz + 30 0.452460 1 Xe dxz 29 0.341644 1 Xe dxy + 24 -0.180874 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.454129D+00 + MO Center= 8.6D-17, -4.8D-18, 2.3D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.058780 1 Xe dzz 28 -0.701890 1 Xe dxx - 27 -0.423256 1 Xe dzz 31 -0.356891 1 Xe dyy - 22 0.280586 1 Xe dxx - - Vector 24 Occ=2.000000D+00 E=-7.562644D-01 - MO Center= -2.7D-15, -9.4D-15, -3.4D-15, r^2= 1.2D+00 + 30 1.802264 1 Xe dxz 24 -0.720470 1 Xe dxz + 32 -0.473916 1 Xe dyz 26 0.189452 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-7.562644D-01 + MO Center= 7.7D-15, 6.6D-16, -2.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.702680 1 Xe s 4 0.590466 1 Xe s 6 -0.447970 1 Xe s 3 -0.284191 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.569073D-01 - MO Center= -1.4D-15, -2.6D-15, 5.5D-16, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.569073D-01 + MO Center= 2.9D-15, 7.8D-16, 2.9D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.939501 1 Xe pz 15 0.557263 1 Xe pz - 12 0.251238 1 Xe pz 21 0.231017 1 Xe pz - - Vector 26 Occ=2.000000D+00 E=-3.569073D-01 - MO Center= 1.3D-15, 7.1D-15, 2.2D-17, r^2= 1.7D+00 + 17 0.901717 1 Xe py 14 0.534851 1 Xe py + 18 0.258741 1 Xe pz 11 0.241134 1 Xe py + 20 0.221727 1 Xe py 15 0.153471 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.569073D-01 + MO Center= -3.5D-15, -1.0D-16, -2.4D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.941836 1 Xe py 14 0.558648 1 Xe py - 11 0.251863 1 Xe py 20 0.231592 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-3.569073D-01 - MO Center= -4.1D-15, -1.3D-14, 2.9D-15, r^2= 1.7D+00 + 16 0.933893 1 Xe px 13 0.553937 1 Xe px + 10 0.249739 1 Xe px 19 0.229638 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.569073D-01 + MO Center= 3.0D-15, -5.6D-16, 1.6D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.942596 1 Xe px 13 0.559099 1 Xe px - 10 0.252066 1 Xe px 19 0.231778 1 Xe px - - Vector 28 Occ=0.000000D+00 E= 1.909186D-01 - MO Center= -8.1D-13, 1.1D-13, 6.1D-14, r^2= 4.2D+00 + 18 0.902146 1 Xe pz 15 0.535106 1 Xe pz + 17 -0.270981 1 Xe py 12 0.241249 1 Xe pz + 21 0.221832 1 Xe pz 14 -0.160732 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.909187D-01 + MO Center= 4.3D-13, 8.2D-14, 3.3D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.969736 1 Xe s 5 1.743900 1 Xe s + 6 4.969735 1 Xe s 5 1.743900 1 Xe s 34 -1.238988 1 Xe dxx 37 -1.238988 1 Xe dyy - 39 -1.238988 1 Xe dzz 4 0.726413 1 Xe s - 28 0.660116 1 Xe dxx 31 0.660116 1 Xe dyy - 33 0.660116 1 Xe dzz 3 -0.387878 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 2.281692D-01 - MO Center= 2.9D-14, 4.2D-14, -1.5D-13, r^2= 5.0D+00 + 39 -1.238988 1 Xe dzz 4 0.726412 1 Xe s + 28 0.660115 1 Xe dxx 31 0.660115 1 Xe dyy + 33 0.660115 1 Xe dzz 3 -0.387878 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.281693D-01 + MO Center= -2.5D-13, 3.6D-14, -4.4D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.287064 1 Xe pz 18 -1.165591 1 Xe pz - 15 -0.468932 1 Xe pz 20 -0.317700 1 Xe py - 17 0.287715 1 Xe py 12 -0.200416 1 Xe pz - 19 -0.195103 1 Xe px 16 0.176689 1 Xe px - - Vector 30 Occ=0.000000D+00 E= 2.281692D-01 - MO Center= 7.7D-15, -1.4D-13, -3.4D-14, r^2= 5.0D+00 + 21 1.170946 1 Xe pz 18 -1.060433 1 Xe pz + 19 0.648393 1 Xe px 16 -0.587198 1 Xe px + 15 -0.426626 1 Xe pz 13 -0.236237 1 Xe px + 12 -0.182335 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.281693D-01 + MO Center= -1.5D-13, -1.7D-13, 7.6D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.301606 1 Xe py 17 -1.178761 1 Xe py - 14 -0.474231 1 Xe py 21 0.317232 1 Xe pz - 18 -0.287291 1 Xe pz 11 -0.202681 1 Xe py - - Vector 31 Occ=0.000000D+00 E= 2.281692D-01 - MO Center= 7.9D-13, 2.8D-14, 1.1D-13, r^2= 5.0D+00 + 20 0.932386 1 Xe py 19 0.862391 1 Xe px + 17 -0.844388 1 Xe py 16 -0.780999 1 Xe px + 21 -0.427163 1 Xe pz 18 0.386848 1 Xe pz + 14 -0.339708 1 Xe py 13 -0.314206 1 Xe px + 15 0.155634 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 2.281693D-01 + MO Center= -3.8D-14, 4.5D-14, 8.8D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.325424 1 Xe px 16 -1.200331 1 Xe px - 13 -0.482908 1 Xe px 10 -0.206390 1 Xe px - 21 0.195863 1 Xe pz 18 -0.177378 1 Xe pz - + 20 0.960305 1 Xe py 17 -0.869672 1 Xe py + 19 -0.794606 1 Xe px 16 0.719611 1 Xe px + 21 0.491881 1 Xe pz 18 -0.445458 1 Xe pz + 14 -0.349880 1 Xe py 13 0.289509 1 Xe px + 15 -0.179213 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 3.242516D-01 - MO Center= 2.7D-15, 6.7D-16, 2.4D-15, r^2= 1.9D+00 + MO Center= -9.9D-15, 1.5D-14, 1.2D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.987532 1 Xe dzz 34 -0.531715 1 Xe dxx - 37 -0.455818 1 Xe dyy 36 -0.450484 1 Xe dxz - 38 -0.345993 1 Xe dyz 33 0.335842 1 Xe dzz - 35 -0.224265 1 Xe dxy 28 -0.180827 1 Xe dxx - 31 -0.155015 1 Xe dyy 30 -0.153201 1 Xe dxz - + 35 1.505703 1 Xe dxy 38 -0.994623 1 Xe dyz + 29 0.512062 1 Xe dxy 32 -0.338253 1 Xe dyz + 36 0.218918 1 Xe dxz 23 -0.182073 1 Xe dxy + Vector 33 Occ=0.000000D+00 E= 3.242516D-01 - MO Center= -1.3D-14, -2.9D-14, 7.0D-15, r^2= 1.9D+00 + MO Center= 3.6D-15, -8.4D-15, 5.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.772235 1 Xe dxy 29 0.602705 1 Xe dxy - 36 -0.365207 1 Xe dxz 23 -0.214302 1 Xe dxy - + 38 1.520479 1 Xe dyz 35 0.973823 1 Xe dxy + 32 0.517087 1 Xe dyz 29 0.331179 1 Xe dxy + 36 0.210183 1 Xe dxz 26 -0.183859 1 Xe dyz + Vector 34 Occ=0.000000D+00 E= 3.242516D-01 - MO Center= -4.4D-16, -1.2D-15, -2.1D-17, r^2= 1.9D+00 + MO Center= 8.6D-15, -2.4D-15, 1.3D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.722200 1 Xe dyz 32 0.585689 1 Xe dyz - 36 -0.529914 1 Xe dxz 26 -0.208252 1 Xe dyz - 30 -0.180214 1 Xe dxz - + 36 1.792276 1 Xe dxz 30 0.609521 1 Xe dxz + 35 -0.298122 1 Xe dxy 24 -0.216726 1 Xe dxz + Vector 35 Occ=0.000000D+00 E= 3.242516D-01 - MO Center= 1.2D-15, 5.2D-16, -8.8D-17, r^2= 1.9D+00 + MO Center= -3.9D-17, -1.1D-15, 1.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.636879 1 Xe dxz 30 0.556673 1 Xe dxz - 38 0.450192 1 Xe dyz 39 0.321480 1 Xe dzz - 35 0.308506 1 Xe dxy 34 -0.226113 1 Xe dxx - 24 -0.197935 1 Xe dxz 32 0.153102 1 Xe dyz - + 39 1.001697 1 Xe dzz 37 -0.772026 1 Xe dyy + 33 0.340659 1 Xe dzz 31 -0.262552 1 Xe dyy + 34 -0.229671 1 Xe dxx + Vector 36 Occ=0.000000D+00 E= 3.242516D-01 - MO Center= -3.8D-15, 2.0D-15, -2.6D-16, r^2= 1.9D+00 + MO Center= -3.0D-15, -2.0D-16, -2.4D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 -0.936023 1 Xe dyy 34 0.869071 1 Xe dxx - 31 -0.318325 1 Xe dyy 28 0.295555 1 Xe dxx - + 34 1.024062 1 Xe dxx 37 -0.710935 1 Xe dyy + 28 0.348265 1 Xe dxx 39 -0.313127 1 Xe dzz + 31 -0.241776 1 Xe dyy + Vector 37 Occ=0.000000D+00 E= 1.190834D+00 - MO Center= 3.1D-15, -8.8D-16, -1.5D-15, r^2= 2.8D+00 + MO Center= -1.3D-15, -4.7D-16, -1.9D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.823139 1 Xe s 34 -2.755087 1 Xe dxx 37 -2.755087 1 Xe dyy 39 -2.755087 1 Xe dzz - 28 1.552534 1 Xe dxx 31 1.552534 1 Xe dyy - 33 1.552534 1 Xe dzz 5 -1.396781 1 Xe s - 4 1.342146 1 Xe s 2 -0.151859 1 Xe s + 28 1.552533 1 Xe dxx 31 1.552533 1 Xe dyy + 33 1.552533 1 Xe dzz 5 -1.396780 1 Xe s + 4 1.342145 1 Xe s 2 -0.151859 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.375722D+00 + MO Center= 9.7D-16, -7.1D-17, -2.6D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.842632 1 Xe px 15 0.816158 1 Xe pz + 10 0.517796 1 Xe px 12 0.501528 1 Xe pz + 14 0.198771 1 Xe py 7 -0.151775 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.375722D+00 + MO Center= 1.0D-16, -4.2D-16, 1.4D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.817078 1 Xe px 15 -0.731006 1 Xe pz + 10 0.502093 1 Xe px 14 -0.462240 1 Xe py + 12 -0.449202 1 Xe pz 11 -0.284046 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.454129D+00 + MO Center= -1.6D-16, -9.1D-17, -3.2D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.061375 1 Xe dzz 28 -0.530630 1 Xe dxx + 31 -0.530745 1 Xe dyy 27 -0.424294 1 Xe dzz + 32 -0.238001 1 Xe dyz 22 0.212124 1 Xe dxx + 25 0.212170 1 Xe dyy 30 0.184936 1 Xe dxz + + Vector 20 Occ=1.000000D+00 E=-2.454129D+00 + MO Center= -1.3D-16, 1.6D-16, 1.1D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.853883 1 Xe dxy 23 -0.741105 1 Xe dxy + + Vector 21 Occ=1.000000D+00 E=-2.454129D+00 + MO Center= -1.1D-15, 1.1D-15, -1.2D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.931826 1 Xe dxx 31 -0.894532 1 Xe dyy + 22 -0.372505 1 Xe dxx 25 0.357597 1 Xe dyy + 30 0.290125 1 Xe dxz 29 0.178170 1 Xe dxy + 32 -0.176585 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.454129D+00 + MO Center= -2.5D-18, -5.5D-18, -3.7D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.838871 1 Xe dyz 26 -0.735104 1 Xe dyz + 30 0.182680 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.454129D+00 + MO Center= 7.4D-17, -2.2D-17, 2.8D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.824449 1 Xe dxz 24 -0.729339 1 Xe dxz + 31 0.215397 1 Xe dyy + + Vector 24 Occ=1.000000D+00 E=-7.562644D-01 + MO Center= 5.6D-15, -1.2D-15, -2.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.702680 1 Xe s 4 0.590466 1 Xe s + 6 -0.447970 1 Xe s 3 -0.284191 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.569073D-01 + MO Center= 3.6D-16, 2.1D-15, -1.1D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.906633 1 Xe py 14 0.537767 1 Xe py + 16 -0.269812 1 Xe px 11 0.242449 1 Xe py + 20 0.222935 1 Xe py 13 -0.160038 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.569073D-01 + MO Center= -3.6D-15, -2.4D-15, 5.2D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.902298 1 Xe px 13 0.535196 1 Xe px + 17 0.270481 1 Xe py 10 0.241290 1 Xe px + 19 0.221869 1 Xe px 14 0.160436 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.569073D-01 + MO Center= 1.9D-15, -2.0D-15, 1.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.941755 1 Xe pz 15 0.558600 1 Xe pz + 12 0.251841 1 Xe pz 21 0.231572 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 1.909187D-01 + MO Center= 1.1D-12, -3.8D-13, 6.7D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.969735 1 Xe s 5 1.743900 1 Xe s + 34 -1.238988 1 Xe dxx 37 -1.238988 1 Xe dyy + 39 -1.238988 1 Xe dzz 4 0.726412 1 Xe s + 28 0.660115 1 Xe dxx 31 0.660115 1 Xe dyy + 33 0.660115 1 Xe dzz 3 -0.387878 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.281693D-01 + MO Center= -3.0D-13, 7.4D-13, -6.6D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.948941 1 Xe py 17 -0.859381 1 Xe py + 21 -0.857340 1 Xe pz 18 0.776425 1 Xe pz + 19 -0.400011 1 Xe px 16 0.362259 1 Xe px + 14 -0.345740 1 Xe py 15 0.312366 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.281693D-01 + MO Center= -3.8D-13, -4.4D-13, -3.1D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.895692 1 Xe py 17 -0.811157 1 Xe py + 19 0.770820 1 Xe px 16 -0.698071 1 Xe px + 21 0.631747 1 Xe pz 18 -0.572123 1 Xe pz + 14 -0.326339 1 Xe py 13 -0.280843 1 Xe px + 15 -0.230172 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 2.281693D-01 + MO Center= -3.6D-13, 1.1D-13, 2.9D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.020469 1 Xe px 16 -0.924158 1 Xe px + 21 -0.813262 1 Xe pz 18 0.736507 1 Xe pz + 13 -0.371800 1 Xe px 20 -0.304595 1 Xe py + 15 0.296306 1 Xe pz 17 0.275847 1 Xe py + 10 -0.158903 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 3.242516D-01 + MO Center= -5.5D-15, 2.9D-15, 3.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.373342 1 Xe dxy 38 -1.171172 1 Xe dyz + 29 0.467049 1 Xe dxy 32 -0.398294 1 Xe dyz + 36 -0.215361 1 Xe dxz 23 -0.166067 1 Xe dxy + + Vector 33 Occ=0.000000D+00 E= 3.242516D-01 + MO Center= 7.4D-15, -1.6D-14, 8.6D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.368776 1 Xe dyz 35 1.188513 1 Xe dxy + 32 0.465496 1 Xe dyz 29 0.404192 1 Xe dxy + 26 -0.165515 1 Xe dyz + + Vector 34 Occ=0.000000D+00 E= 3.242516D-01 + MO Center= -1.1D-15, 8.9D-17, -1.4D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.799936 1 Xe dxz 30 0.612126 1 Xe dxz + 38 -0.242754 1 Xe dyz 24 -0.217652 1 Xe dxz + + Vector 35 Occ=0.000000D+00 E= 3.242516D-01 + MO Center= -1.4D-15, 3.0D-16, 2.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.967372 1 Xe dzz 34 -0.836139 1 Xe dxx + 33 0.328986 1 Xe dzz 28 -0.284356 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 3.242516D-01 + MO Center= -1.9D-15, -3.6D-15, -1.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.041225 1 Xe dyy 34 -0.634232 1 Xe dxx + 39 -0.406993 1 Xe dzz 31 0.354102 1 Xe dyy + 28 -0.215691 1 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.190834D+00 + MO Center= -4.2D-15, 1.9D-15, -3.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.823139 1 Xe s 34 -2.755087 1 Xe dxx + 37 -2.755087 1 Xe dyy 39 -2.755087 1 Xe dzz + 28 1.552533 1 Xe dxx 31 1.552533 1 Xe dyy + 33 1.552533 1 Xe dzz 5 -1.396780 1 Xe s + 4 1.342145 1 Xe s 2 -0.151859 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.6s wall: 14.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 9 8 11 + overlap 1.000 1.000 0.830 0.992 0.831 1.000 0.836 0.827 0.916 0.799 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 10 13 14 15 16 17 18 19 21 + overlap 0.749 0.704 0.790 0.813 1.000 0.640 0.843 0.789 0.962 0.966 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 22 23 24 25 26 27 28 29 30 + overlap 0.976 0.961 0.951 1.000 0.956 0.958 0.938 1.000 0.737 0.685 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.837 0.964 0.989 0.974 0.764 0.764 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.56E-4 2.57E-4 2.60E-4 5.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:xcrho 45 52 55 0.31 0.31 0.33 0.31 0.31 0.32 5.90E-3 0.0 0.0 0.0 +dft:tabcd 45 52 55 0.20 0.20 0.21 0.20 0.20 0.21 3.85E-3 0.0 0.0 0.0 +dft:ebf 45 52 55 4.60E-2 4.72E-2 4.80E-2 4.89E-2 5.01E-2 5.23E-2 9.51E-4 0.0 0.0 0.0 +dft:excf 45 52 55 4.90E-2 5.25E-2 5.60E-2 4.95E-2 5.29E-2 5.57E-2 1.01E-3 0.0 0.0 0.0 +dft:diag 11 11 11 3.00E-3 3.75E-3 4.00E-3 2.84E-3 2.84E-3 2.85E-3 2.59E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.10E-5 4.28E-5 4.60E-5 9.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.59E-3 1.60E-3 1.60E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 5.50E-3 6.00E-3 5.18E-3 5.18E-3 5.18E-3 1.04E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.50E-3 3.00E-3 4.76E-3 4.85E-3 4.88E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.75E-3 1.20E-2 1.20E-2 1.21E-2 1.21E-2 1.21E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 6.68D-05s + + + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.440000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.560000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F T 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -27965,12 +46241,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + MPWB1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.440 + mPW91 Exchange Functional 0.560 + B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -27982,7 +46260,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -27997,7 +46275,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -28006,18 +46284,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.44000000 Hartree-Fock Exchange - 1.00000000 MPWB1K (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -28026,130 +46298,140 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 98.5 + Time prior to 1st pass: 98.5 - Time after variat. SCF: 1181.4 - Time prior to 1st pass: 1181.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.8618354302 -7.23D+03 9.86D-03 1.12D+00 1184.0 - d= 0,ls=0.0,diis 2 -7234.8645144631 -2.68D-03 2.88D-03 1.61D-03 1186.6 - d= 0,ls=0.0,diis 3 -7234.8647026292 -1.88D-04 9.19D-04 3.65D-04 1189.2 - d= 0,ls=0.0,diis 4 -7234.8647465150 -4.39D-05 2.46D-05 1.56D-07 1191.7 - d= 0,ls=0.0,diis 5 -7234.8647465376 -2.26D-08 2.03D-06 4.57D-10 1194.3 + d= 0,ls=0.0,diis 1 -7234.8618354179 -7.23D+03 4.93D-03 2.80D-01 98.8 + 4.93D-03 2.80D-01 + d= 0,ls=0.0,diis 2 -7234.8645144533 -2.68D-03 1.44D-03 4.02D-04 99.0 + 1.44D-03 4.02D-04 + d= 0,ls=0.0,diis 3 -7234.8647026271 -1.88D-04 4.60D-04 9.13D-05 99.2 + 4.60D-04 9.13D-05 + d= 0,ls=0.0,diis 4 -7234.8647465127 -4.39D-05 1.23D-05 3.89D-08 99.5 + 1.23D-05 3.89D-08 + d= 0,ls=0.0,diis 5 -7234.8647465353 -2.26D-08 1.02D-06 1.14D-10 99.7 + 1.02D-06 1.14D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.864746537609 - One electron energy = -9932.276020067235 - Coulomb energy = 2879.908372619457 - Exchange-Corr. energy = -182.497099089831 + Total DFT energy = -7234.864746535339 + One electron energy = -9932.276020778589 + Coulomb energy = 2879.908373350531 + Exchange-Corr. energy = -182.497099107281 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000032991 - Total iterative time = 12.9s + Total iterative time = 1.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.502206D+00 - MO Center= 7.0D-17, -2.4D-16, -8.0D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.502206D+00 + MO Center= -1.2D-16, -1.9D-16, 2.3D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.099870 1 Xe pz 12 0.675360 1 Xe pz - 13 0.387305 1 Xe px 10 0.237819 1 Xe px - 14 -0.237947 1 Xe py 9 -0.197904 1 Xe pz - - Vector 18 Occ=2.000000D+00 E=-5.502206D+00 - MO Center= 3.0D-16, 7.6D-19, 9.5D-17, r^2= 1.9D-01 + 15 1.086960 1 Xe pz 12 0.667432 1 Xe pz + 13 -0.434732 1 Xe px 10 -0.266941 1 Xe px + 14 -0.214161 1 Xe py 9 -0.195581 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.502206D+00 + MO Center= -4.9D-17, -1.0D-16, -2.5D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.032791 1 Xe py 11 0.634170 1 Xe py - 13 -0.451142 1 Xe px 15 0.382299 1 Xe pz - 10 -0.277017 1 Xe px 12 0.234745 1 Xe pz - 8 -0.185834 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.523065D+00 - MO Center= -6.2D-16, 1.8D-16, 1.7D-18, r^2= 2.5D-01 + 13 1.103478 1 Xe px 10 0.677575 1 Xe px + 15 0.445279 1 Xe pz 12 0.273417 1 Xe pz + 7 -0.198553 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.523065D+00 + MO Center= -4.6D-18, -4.8D-16, 4.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.865785 1 Xe dxy 23 -0.745062 1 Xe dxy - - Vector 20 Occ=2.000000D+00 E=-2.523065D+00 - MO Center= -1.3D-16, -7.0D-18, -1.4D-16, r^2= 2.5D-01 + 31 1.024691 1 Xe dyy 28 -0.799809 1 Xe dxx + 25 -0.409189 1 Xe dyy 22 0.319387 1 Xe dxx + 33 -0.224882 1 Xe dzz + + Vector 20 Occ=1.000000D+00 E=-2.523065D+00 + MO Center= 5.3D-17, 6.7D-17, 2.9D-19, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.862971 1 Xe dxz 24 -0.743938 1 Xe dxz - - Vector 21 Occ=2.000000D+00 E=-2.523065D+00 - MO Center= 2.2D-17, 3.4D-16, 1.5D-16, r^2= 2.5D-01 + 33 1.049824 1 Xe dzz 28 -0.722504 1 Xe dxx + 27 -0.419225 1 Xe dzz 31 -0.327320 1 Xe dyy + 22 0.288517 1 Xe dxx + + Vector 21 Occ=1.000000D+00 E=-2.523065D+00 + MO Center= -8.0D-17, -2.4D-17, 7.0D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.000058 1 Xe dyy 33 -0.841882 1 Xe dzz - 25 -0.399352 1 Xe dyy 27 0.336188 1 Xe dzz - 28 -0.158175 1 Xe dxx - - Vector 22 Occ=2.000000D+00 E=-2.523065D+00 - MO Center= -5.9D-17, 1.0D-16, -1.3D-16, r^2= 2.5D-01 + 30 1.792683 1 Xe dxz 24 -0.715870 1 Xe dxz + 29 -0.483431 1 Xe dxy 23 0.193048 1 Xe dxy + 32 0.181457 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.523065D+00 + MO Center= 1.9D-16, -5.7D-17, 3.5D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.438477 1 Xe dyz 28 -0.683777 1 Xe dxx - 26 -0.574426 1 Xe dyz 33 0.380636 1 Xe dzz - 31 0.303141 1 Xe dyy 22 0.273052 1 Xe dxx - 27 -0.151999 1 Xe dzz - - Vector 23 Occ=2.000000D+00 E=-2.523065D+00 - MO Center= -3.3D-16, 1.8D-16, -1.3D-16, r^2= 2.5D-01 + 29 1.676617 1 Xe dxy 32 0.719011 1 Xe dyz + 23 -0.669522 1 Xe dxy 30 0.372782 1 Xe dxz + 26 -0.287122 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.523065D+00 + MO Center= 1.2D-16, -1.2D-16, -3.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.178192 1 Xe dyz 28 0.818379 1 Xe dxx - 33 -0.555385 1 Xe dzz 26 -0.470486 1 Xe dyz - 22 -0.326803 1 Xe dxx 31 -0.262994 1 Xe dyy - 27 0.221781 1 Xe dzz - - Vector 24 Occ=2.000000D+00 E=-7.978906D-01 - MO Center= 4.4D-15, -4.3D-15, 8.8D-15, r^2= 1.2D+00 + 32 1.713968 1 Xe dyz 26 -0.684437 1 Xe dyz + 29 -0.652551 1 Xe dxy 30 -0.346352 1 Xe dxz + 23 0.260582 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-7.978906D-01 + MO Center= 1.8D-15, -2.4D-16, 1.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.701843 1 Xe s 4 0.575137 1 Xe s - 6 -0.452998 1 Xe s 3 -0.282304 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.816673D-01 - MO Center= 3.5D-15, 4.3D-16, -3.6D-15, r^2= 1.7D+00 + 6 -0.452997 1 Xe s 3 -0.282304 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.816673D-01 + MO Center= -1.1D-16, -8.6D-15, -6.9D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.945992 1 Xe pz 15 0.560571 1 Xe pz - 12 0.252465 1 Xe pz 21 0.231012 1 Xe pz - - Vector 26 Occ=2.000000D+00 E=-3.816673D-01 - MO Center= -2.0D-15, -3.1D-15, 9.8D-16, r^2= 1.7D+00 + 18 0.871819 1 Xe pz 15 0.516618 1 Xe pz + 17 0.370437 1 Xe py 12 0.232669 1 Xe pz + 14 0.219512 1 Xe py 21 0.212899 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.816673D-01 + MO Center= -4.0D-15, 2.1D-15, -1.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.932073 1 Xe px 13 0.552323 1 Xe px - 10 0.248750 1 Xe px 19 0.227613 1 Xe px - 17 0.166031 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-3.816673D-01 - MO Center= -4.6D-15, 2.3D-15, -2.9D-15, r^2= 1.7D+00 + 17 0.864095 1 Xe py 14 0.512041 1 Xe py + 18 -0.365380 1 Xe pz 11 0.230608 1 Xe py + 15 -0.216515 1 Xe pz 20 0.211013 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.816673D-01 + MO Center= 7.0D-16, 2.0D-15, -3.7D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.931673 1 Xe py 14 0.552086 1 Xe py - 11 0.248643 1 Xe py 20 0.227515 1 Xe py - 16 -0.167306 1 Xe px - + 16 0.938096 1 Xe px 13 0.555893 1 Xe px + 10 0.250357 1 Xe px 19 0.229084 1 Xe px + Vector 28 Occ=0.000000D+00 E= 2.074764D-01 - MO Center= -1.8D-13, 9.0D-14, 6.2D-14, r^2= 4.2D+00 + MO Center= -1.9D-13, 3.7D-13, 3.2D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.004609 1 Xe s 5 1.738851 1 Xe s @@ -28157,82 +46439,75 @@ set dft:direct F 39 -1.255812 1 Xe dzz 4 0.730592 1 Xe s 28 0.667004 1 Xe dxx 31 0.667004 1 Xe dyy 33 0.667004 1 Xe dzz 3 -0.387652 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 2.453014D-01 - MO Center= 4.5D-14, -3.1D-14, -1.3D-13, r^2= 5.0D+00 + + Vector 29 Occ=0.000000D+00 E= 2.453015D-01 + MO Center= -6.4D-15, -5.1D-15, -4.2D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.185946 1 Xe pz 18 -1.073015 1 Xe pz - 19 -0.547618 1 Xe px 16 0.495471 1 Xe px - 15 -0.431281 1 Xe pz 20 0.299643 1 Xe py - 17 -0.271110 1 Xe py 13 0.199146 1 Xe px - 12 -0.184121 1 Xe pz - - Vector 30 Occ=0.000000D+00 E= 2.453014D-01 - MO Center= 7.2D-15, 1.2D-14, 3.3D-15, r^2= 5.0D+00 + 21 1.328930 1 Xe pz 18 -1.202383 1 Xe pz + 15 -0.483278 1 Xe pz 12 -0.206320 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.453015D-01 + MO Center= -5.0D-14, -4.8D-14, 2.0D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.153354 1 Xe py 17 -1.043526 1 Xe py - 19 0.682172 1 Xe px 16 -0.617212 1 Xe px - 14 -0.419428 1 Xe py 13 -0.248078 1 Xe px - 11 -0.179061 1 Xe py - - Vector 31 Occ=0.000000D+00 E= 2.453014D-01 - MO Center= 1.2D-13, 1.9D-14, 7.9D-14, r^2= 5.0D+00 + 19 1.054282 1 Xe px 16 -0.953889 1 Xe px + 20 0.809045 1 Xe py 17 -0.732004 1 Xe py + 13 -0.383400 1 Xe px 14 -0.294217 1 Xe py + 21 -0.173420 1 Xe pz 10 -0.163680 1 Xe px + 18 0.156906 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 2.453015D-01 + MO Center= 2.5D-13, -3.2D-13, -3.7D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.015330 1 Xe px 16 -0.918646 1 Xe px - 21 0.623791 1 Xe pz 20 -0.613293 1 Xe py - 18 -0.564391 1 Xe pz 17 0.554893 1 Xe py - 13 -0.369235 1 Xe px 15 -0.226847 1 Xe pz - 14 0.223030 1 Xe py 10 -0.157632 1 Xe px - + 20 1.063467 1 Xe py 17 -0.962198 1 Xe py + 19 -0.815578 1 Xe px 16 0.737915 1 Xe px + 14 -0.386740 1 Xe py 13 0.296593 1 Xe px + 11 -0.165106 1 Xe py + Vector 32 Occ=0.000000D+00 E= 3.467417D-01 - MO Center= 1.4D-15, -8.8D-16, 6.3D-16, r^2= 1.9D+00 + MO Center= 3.6D-15, -1.4D-14, 1.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.421995 1 Xe dxy 36 -1.039884 1 Xe dxz - 29 0.483089 1 Xe dxy 30 -0.353276 1 Xe dxz - 34 0.236348 1 Xe dxx 23 -0.171585 1 Xe dxy - 37 -0.162927 1 Xe dyy 38 0.159284 1 Xe dyz - + 35 1.689088 1 Xe dxy 38 0.671839 1 Xe dyz + 29 0.573828 1 Xe dxy 32 0.228241 1 Xe dyz + 23 -0.203813 1 Xe dxy + Vector 33 Occ=0.000000D+00 E= 3.467417D-01 - MO Center= 6.4D-15, -7.4D-15, -1.6D-14, r^2= 1.9D+00 + MO Center= -4.4D-15, 4.1D-15, 2.5D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.128051 1 Xe dxz 38 -1.056462 1 Xe dyz - 35 0.952920 1 Xe dxy 30 0.383229 1 Xe dxz - 32 -0.358908 1 Xe dyz 29 0.323732 1 Xe dxy - + 36 1.739204 1 Xe dxz 30 0.590854 1 Xe dxz + 38 -0.491701 1 Xe dyz 24 -0.209860 1 Xe dxz + 35 0.194367 1 Xe dxy 32 -0.167044 1 Xe dyz + Vector 34 Occ=0.000000D+00 E= 3.467417D-01 - MO Center= -2.6D-14, -1.5D-14, -7.6D-15, r^2= 1.9D+00 + MO Center= -8.2D-16, 2.7D-14, 1.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.942005 1 Xe dyy 34 -0.757167 1 Xe dxx - 36 -0.471783 1 Xe dxz 31 0.320024 1 Xe dyy - 38 -0.272366 1 Xe dyz 28 -0.257230 1 Xe dxx - 39 -0.184838 1 Xe dzz 30 -0.160277 1 Xe dxz - + 38 1.615872 1 Xe dyz 35 -0.643075 1 Xe dxy + 32 0.548954 1 Xe dyz 36 0.528731 1 Xe dxz + 29 -0.218469 1 Xe dxy 26 -0.194979 1 Xe dyz + 30 0.179624 1 Xe dxz + Vector 35 Occ=0.000000D+00 E= 3.467417D-01 - MO Center= 1.4D-14, -5.9D-14, 1.0D-14, r^2= 1.9D+00 + MO Center= 9.0D-16, 1.4D-15, 7.4D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.444697 1 Xe dyz 36 0.851908 1 Xe dxz - 35 0.559608 1 Xe dxy 32 0.490802 1 Xe dyz - 30 0.289416 1 Xe dxz 37 0.240141 1 Xe dyy - 29 0.190114 1 Xe dxy 26 -0.174324 1 Xe dyz - 34 -0.156576 1 Xe dxx - + 34 1.047291 1 Xe dxx 39 -0.582408 1 Xe dzz + 37 -0.464882 1 Xe dyy 28 0.355792 1 Xe dxx + 33 -0.197860 1 Xe dzz 31 -0.157933 1 Xe dyy + Vector 36 Occ=0.000000D+00 E= 3.467417D-01 - MO Center= 6.0D-15, -2.2D-15, 6.0D-16, r^2= 1.9D+00 + MO Center= -5.9D-16, -2.2D-15, 3.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.026350 1 Xe dzz 34 -0.669115 1 Xe dxx - 37 -0.357235 1 Xe dyy 33 0.348678 1 Xe dzz - 28 -0.227316 1 Xe dxx 35 0.207737 1 Xe dxy - + 37 0.940923 1 Xe dyy 39 -0.873029 1 Xe dzz + 31 0.319656 1 Xe dyy 33 -0.296591 1 Xe dzz + Vector 37 Occ=0.000000D+00 E= 1.222735D+00 - MO Center= 8.1D-16, -7.6D-16, 2.8D-16, r^2= 2.8D+00 + MO Center= 1.3D-15, -1.8D-15, -1.3D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.803748 1 Xe s 34 -2.754787 1 Xe dxx @@ -28240,22 +46515,331 @@ set dft:direct F 28 1.575003 1 Xe dxx 31 1.575003 1 Xe dyy 33 1.575003 1 Xe dzz 5 -1.428822 1 Xe s 4 1.385536 1 Xe s 2 -0.150977 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.502206D+00 + MO Center= 9.0D-17, 3.5D-16, 3.9D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.865530 1 Xe py 13 0.808248 1 Xe px + 11 0.531467 1 Xe py 10 0.496293 1 Xe px + 8 -0.155738 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.502206D+00 + MO Center= -1.1D-15, 1.1D-15, -1.4D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.866880 1 Xe px 14 -0.814550 1 Xe py + 10 0.532295 1 Xe px 11 -0.500163 1 Xe py + 7 -0.155981 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.523065D+00 + MO Center= 3.0D-16, -4.4D-17, -8.0D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.070357 1 Xe dxx 33 -0.647420 1 Xe dzz + 22 -0.427424 1 Xe dxx 31 -0.422937 1 Xe dyy + 27 0.258533 1 Xe dzz 25 0.168891 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.523065D+00 + MO Center= -4.6D-19, 7.3D-17, -4.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.983539 1 Xe dyy 33 -0.855013 1 Xe dzz + 25 -0.392756 1 Xe dyy 27 0.341432 1 Xe dzz + 29 0.222145 1 Xe dxy + + Vector 21 Occ=1.000000D+00 E=-2.523065D+00 + MO Center= 4.4D-16, -5.4D-16, -1.8D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.356192 1 Xe dxy 32 -0.977374 1 Xe dyz + 30 -0.802686 1 Xe dxz 23 -0.541567 1 Xe dxy + 26 0.390294 1 Xe dyz 24 0.320536 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.523065D+00 + MO Center= -8.6D-17, -2.0D-16, -4.0D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.256772 1 Xe dxy 30 1.020661 1 Xe dxz + 32 0.926344 1 Xe dyz 23 -0.501865 1 Xe dxy + 24 -0.407579 1 Xe dxz 26 -0.369916 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.523065D+00 + MO Center= -1.7D-17, 2.8D-17, 8.4D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.341894 1 Xe dxz 32 -1.290915 1 Xe dyz + 24 -0.535857 1 Xe dxz 26 0.515500 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-7.978906D-01 + MO Center= 2.7D-15, -1.4D-16, 3.3D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.701843 1 Xe s 4 0.575137 1 Xe s + 6 -0.452997 1 Xe s 3 -0.282304 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.816673D-01 + MO Center= 2.6D-15, 3.4D-16, 2.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.857367 1 Xe py 14 0.508054 1 Xe py + 18 -0.295068 1 Xe pz 16 0.274385 1 Xe px + 11 0.228813 1 Xe py 20 0.209370 1 Xe py + 15 -0.174850 1 Xe pz 13 0.162594 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.816673D-01 + MO Center= 1.6D-15, 2.8D-16, -3.1D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.763985 1 Xe pz 15 0.452719 1 Xe pz + 16 -0.400876 1 Xe px 17 0.391223 1 Xe py + 13 -0.237549 1 Xe px 14 0.231829 1 Xe py + 12 0.203891 1 Xe pz 21 0.186566 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.816673D-01 + MO Center= -2.4D-15, 1.9D-16, -6.4D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.813291 1 Xe px 13 0.481936 1 Xe px + 18 0.476122 1 Xe pz 15 0.282138 1 Xe pz + 10 0.217050 1 Xe px 19 0.198606 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 2.074764D-01 + MO Center= -2.3D-13, 7.0D-15, 1.3D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.004609 1 Xe s 5 1.738851 1 Xe s + 34 -1.255812 1 Xe dxx 37 -1.255812 1 Xe dyy + 39 -1.255812 1 Xe dzz 4 0.730592 1 Xe s + 28 0.667004 1 Xe dxx 31 0.667004 1 Xe dyy + 33 0.667004 1 Xe dzz 3 -0.387652 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.453015D-01 + MO Center= 2.1D-14, -2.3D-14, -1.3D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.339549 1 Xe pz 18 -1.211991 1 Xe pz + 15 -0.487140 1 Xe pz 12 -0.207968 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.453015D-01 + MO Center= 9.2D-14, -1.2D-13, -3.3D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.196926 1 Xe py 17 -1.082949 1 Xe py + 19 -0.602798 1 Xe px 16 0.545397 1 Xe px + 14 -0.435274 1 Xe py 13 0.219213 1 Xe px + 11 -0.185826 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 2.453015D-01 + MO Center= 1.7D-13, 7.6D-14, 1.2D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.196278 1 Xe px 16 -1.082363 1 Xe px + 20 0.602870 1 Xe py 17 -0.545462 1 Xe py + 13 -0.435038 1 Xe px 14 -0.219240 1 Xe py + 10 -0.185725 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 3.467417D-01 + MO Center= -1.0D-14, 1.0D-14, -1.2D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.435820 1 Xe dxy 38 1.057224 1 Xe dyz + 29 0.487786 1 Xe dxy 32 0.359167 1 Xe dyz + 36 -0.353679 1 Xe dxz 23 -0.173253 1 Xe dxy + + Vector 33 Occ=0.000000D+00 E= 3.467417D-01 + MO Center= -4.8D-15, -2.4D-15, -8.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.675450 1 Xe dxz 38 0.697873 1 Xe dyz + 30 0.569195 1 Xe dxz 32 0.237086 1 Xe dyz + 24 -0.202168 1 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.467417D-01 + MO Center= -4.2D-14, 4.9D-14, 4.4D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.303703 1 Xe dyz 35 -1.110216 1 Xe dxy + 36 -0.610057 1 Xe dxz 32 0.442902 1 Xe dyz + 29 -0.377170 1 Xe dxy 30 -0.207253 1 Xe dxz + 26 -0.157311 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.467417D-01 + MO Center= -2.7D-15, -3.7D-16, -8.5D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.045472 1 Xe dxx 37 -0.602351 1 Xe dyy + 39 -0.443121 1 Xe dzz 28 0.355175 1 Xe dxx + 31 -0.204635 1 Xe dyy 33 -0.150540 1 Xe dzz + + Vector 36 Occ=0.000000D+00 E= 3.467417D-01 + MO Center= -1.6D-16, -5.5D-16, -1.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.951371 1 Xe dzz 37 -0.859440 1 Xe dyy + 33 0.323206 1 Xe dzz 31 -0.291974 1 Xe dyy + + Vector 37 Occ=0.000000D+00 E= 1.222735D+00 + MO Center= 1.2D-15, -2.8D-16, -4.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.803748 1 Xe s 34 -2.754787 1 Xe dxx + 37 -2.754787 1 Xe dyy 39 -2.754787 1 Xe dzz + 28 1.575003 1 Xe dxx 31 1.575003 1 Xe dyy + 33 1.575003 1 Xe dzz 5 -1.428822 1 Xe s + 4 1.385536 1 Xe s 2 -0.150977 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.7s wall: 14.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 8 9 13 + overlap 1.000 1.000 0.958 0.915 0.897 1.000 0.846 0.907 0.924 0.830 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 14 10 12 15 18 16 17 20 19 + overlap 0.529 0.689 0.892 0.822 1.000 0.728 0.951 0.679 0.744 0.754 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 26 25 27 28 29 31 + overlap 0.657 0.901 0.741 1.000 0.898 0.905 0.805 1.000 0.987 0.970 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 33 34 35 36 37 38 39 + overlap 0.982 0.949 0.772 0.756 0.988 0.988 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.59E-4 2.60E-4 2.63E-4 5.26E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:xcrho 45 52 60 0.30 0.31 0.33 0.31 0.31 0.32 5.40E-3 0.0 0.0 0.0 +dft:tabcd 45 52 58 0.19 0.20 0.21 0.20 0.20 0.21 3.64E-3 0.0 0.0 0.0 +dft:ebf 45 52 60 4.70E-2 4.92E-2 5.10E-2 4.89E-2 4.98E-2 5.20E-2 8.66E-4 0.0 0.0 0.0 +dft:excf 45 52 58 4.70E-2 5.30E-2 5.70E-2 4.93E-2 5.29E-2 5.55E-2 9.57E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.50E-3 3.00E-3 2.81E-3 2.82E-3 2.82E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.05E-5 4.20E-5 4.51E-5 9.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 1.65E-3 1.65E-3 1.65E-3 1.65E-4 0.0 0.0 0.0 +dft:diis 5 5 5 6.00E-3 6.00E-3 6.00E-3 5.16E-3 5.16E-3 5.16E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.75E-3 5.00E-3 4.81E-3 4.90E-3 4.93E-3 6.49E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.25E-3 1.20E-2 1.21E-2 1.21E-2 1.21E-2 1.21E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.34D-04s + + + Task times cpu: 1.3s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.051510 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F T F 0.000000 1.431690 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 T T F F F 1.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -28273,12 +46857,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Slater Exchange Functional 1.052 local + OPTX Exchange Functional 1.432 non-local + OPTC Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -28290,7 +46875,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -28305,7 +46890,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -28314,18 +46899,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) - 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -28334,236 +46913,570 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 99.9 + Time prior to 1st pass: 99.9 - Time after variat. SCF: 1196.2 - Time prior to 1st pass: 1196.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7235.5192014945 -7.24D+03 3.58D-02 5.50D+00 1198.5 - d= 0,ls=0.0,diis 2 -7235.4402475896 7.90D-02 3.37D-02 1.07D-01 1200.9 - d= 0,ls=0.0,diis 3 -7235.5241588861 -8.39D-02 1.70D-02 8.91D-02 1203.2 - d= 0,ls=0.0,diis 4 -7235.4992666518 2.49D-02 1.66D-04 1.22D-05 1205.6 - d= 0,ls=0.0,diis 5 -7235.4994932959 -2.27D-04 4.51D-05 5.65D-07 1207.9 - Resetting Diis - d= 0,ls=0.0,diis 6 -7235.4996026293 -1.09D-04 6.68D-07 1.01D-10 1210.3 - d= 0,ls=0.0,diis 7 -7235.4996030927 -4.63D-07 1.82D-08 2.58D-14 1212.6 + d= 0,ls=0.0,diis 1 -7235.5192006070 -7.24D+03 1.01D-02 1.15D+00 100.1 + 1.01D-02 1.15D+00 + d= 0,ls=0.0,diis 2 -7235.5252394928 -6.04D-03 4.48D-03 2.09D-03 100.3 + 4.48D-03 2.09D-03 + d= 0,ls=0.0,diis 3 -7235.5258004452 -5.61D-04 1.92D-03 1.20D-03 100.5 + 1.92D-03 1.20D-03 + d= 0,ls=0.0,diis 4 -7235.5265376130 -7.37D-04 1.79D-05 6.75D-08 100.7 + 1.79D-05 6.75D-08 + d= 0,ls=0.0,diis 5 -7235.5265376620 -4.91D-08 8.77D-07 1.62D-10 100.9 + 8.77D-07 1.62D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7235.499603092704 - One electron energy = -9924.655941767824 - Coulomb energy = 2872.065484180099 - Exchange-Corr. energy = -182.909145504979 + Total DFT energy = -7235.526537662039 + One electron energy = -9932.855841481822 + Coulomb energy = 2880.492393694555 + Exchange-Corr. energy = -183.163089874773 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 54.000000062506 + Numeric. integr. density = 54.000000032408 - Total iterative time = 16.4s + Total iterative time = 1.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-4.947551D+00 - MO Center= 1.8D-16, -5.4D-17, -2.5D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.106859D+00 + MO Center= -8.7D-17, -4.8D-16, -7.8D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.114537 1 Xe pz 12 0.686967 1 Xe pz - 13 0.403568 1 Xe px 10 0.248747 1 Xe px - 9 -0.201659 1 Xe pz - - Vector 18 Occ=2.000000D+00 E=-4.947551D+00 - MO Center= -1.8D-16, -6.8D-17, -7.4D-17, r^2= 1.9D-01 + 15 1.025642 1 Xe pz 12 0.630628 1 Xe pz + 14 -0.482244 1 Xe py 13 -0.364154 1 Xe px + 11 -0.296513 1 Xe py 10 -0.223905 1 Xe px + 9 -0.184896 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.106859D+00 + MO Center= 1.1D-15, -6.9D-16, 2.3D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.818621 1 Xe px 14 0.788358 1 Xe py - 10 0.504574 1 Xe px 11 0.485920 1 Xe py - 15 -0.343197 1 Xe pz 12 -0.211536 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.164609D+00 - MO Center= -2.2D-16, -5.3D-17, 2.5D-16, r^2= 2.5D-01 + 13 1.129076 1 Xe px 10 0.694226 1 Xe px + 15 0.284309 1 Xe pz 14 -0.247922 1 Xe py + 7 -0.203542 1 Xe px 12 0.174810 1 Xe pz + 11 -0.152438 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.309366D+00 + MO Center= 1.3D-16, 7.9D-17, -2.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.845110 1 Xe dxz 24 -0.739879 1 Xe dxz - 29 -0.202684 1 Xe dxy 32 0.177092 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.164609D+00 - MO Center= 3.3D-17, 2.8D-16, 1.3D-16, r^2= 2.5D-01 + 33 1.050174 1 Xe dzz 28 -0.644813 1 Xe dxx + 27 -0.419936 1 Xe dzz 31 -0.405362 1 Xe dyy + 22 0.257843 1 Xe dxx 30 -0.232048 1 Xe dxz + 29 0.217293 1 Xe dxy 25 0.162093 1 Xe dyy + 32 0.151836 1 Xe dyz + + Vector 20 Occ=1.000000D+00 E=-2.309366D+00 + MO Center= 5.4D-16, -3.5D-16, -4.4D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.770395 1 Xe dyz 26 -0.709919 1 Xe dyz - 29 0.575404 1 Xe dxy 23 -0.230734 1 Xe dxy - - Vector 21 Occ=2.000000D+00 E=-2.164609D+00 - MO Center= -2.8D-16, 1.4D-16, 1.1D-16, r^2= 2.5D-01 + 29 1.401628 1 Xe dxy 28 0.610773 1 Xe dxx + 31 -0.592016 1 Xe dyy 23 -0.560472 1 Xe dxy + 30 -0.255839 1 Xe dxz 22 -0.244231 1 Xe dxx + 25 0.236731 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.309366D+00 + MO Center= -6.8D-16, 6.7D-16, -8.8D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.761417 1 Xe dxy 23 -0.706319 1 Xe dxy - 32 -0.557990 1 Xe dyz 30 0.246865 1 Xe dxz - 26 0.223751 1 Xe dyz - - Vector 22 Occ=2.000000D+00 E=-2.164609D+00 - MO Center= -4.6D-17, -5.0D-17, -1.9D-17, r^2= 2.5D-01 + 29 1.133714 1 Xe dxy 31 0.784815 1 Xe dyy + 28 -0.609281 1 Xe dxx 23 -0.453341 1 Xe dxy + 32 -0.387492 1 Xe dyz 25 -0.313826 1 Xe dyy + 22 0.243635 1 Xe dxx 33 -0.175534 1 Xe dzz + 26 0.154948 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.309366D+00 + MO Center= -3.8D-17, 4.7D-16, -3.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.982981 1 Xe dyy 28 -0.871202 1 Xe dxx - 25 -0.394170 1 Xe dyy 22 0.349347 1 Xe dxx - - Vector 23 Occ=2.000000D+00 E=-2.164609D+00 - MO Center= 1.1D-16, -1.3D-17, 3.1D-16, r^2= 2.5D-01 + 32 1.817738 1 Xe dyz 26 -0.726863 1 Xe dyz + 29 0.312348 1 Xe dxy 31 0.164251 1 Xe dyy + + Vector 23 Occ=1.000000D+00 E=-2.309366D+00 + MO Center= -2.6D-16, 4.0D-17, 9.1D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.070633 1 Xe dzz 28 -0.631833 1 Xe dxx - 31 -0.438800 1 Xe dyy 27 -0.429318 1 Xe dzz - 22 0.253362 1 Xe dxx 25 0.175956 1 Xe dyy - - Vector 24 Occ=2.000000D+00 E=-5.616837D-01 - MO Center= 1.2D-16, 3.0D-16, 8.7D-16, r^2= 1.2D+00 + 30 1.830865 1 Xe dxz 24 -0.732113 1 Xe dxz + 29 0.308877 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-6.544303D-01 + MO Center= 1.8D-14, -1.5D-14, 1.7D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.659762 1 Xe s 4 0.624829 1 Xe s - 6 -0.529214 1 Xe s 3 -0.281670 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-2.113185D-01 - MO Center= -3.0D-15, -2.3D-16, 1.9D-15, r^2= 1.9D+00 + 5 0.697791 1 Xe s 4 0.641076 1 Xe s + 6 -0.399897 1 Xe s 3 -0.287310 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-2.938955D-01 + MO Center= 2.6D-16, 1.7D-15, -1.0D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.809069 1 Xe px 13 0.496771 1 Xe px - 18 0.304607 1 Xe pz 19 0.297432 1 Xe px - 10 0.225687 1 Xe px 15 0.187029 1 Xe pz - - Vector 26 Occ=2.000000D+00 E=-2.113185D-01 - MO Center= -2.2D-16, 5.0D-16, 1.4D-15, r^2= 1.9D+00 + 18 0.939082 1 Xe pz 15 0.555592 1 Xe pz + 12 0.250606 1 Xe pz 21 0.226843 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-2.938955D-01 + MO Center= 5.5D-15, 1.2D-14, -3.6D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.860800 1 Xe py 14 0.528534 1 Xe py - 20 0.316449 1 Xe py 11 0.240117 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-2.113185D-01 - MO Center= -1.0D-14, 4.8D-15, -1.4D-14, r^2= 1.9D+00 + 17 0.786667 1 Xe py 16 -0.512894 1 Xe px + 14 0.465418 1 Xe py 13 -0.303445 1 Xe px + 11 0.209932 1 Xe py 20 0.190026 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-2.938955D-01 + MO Center= 4.2D-14, -4.1D-14, 1.3D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.805366 1 Xe pz 15 0.494497 1 Xe pz - 16 -0.308389 1 Xe px 21 0.296070 1 Xe pz - 12 0.224654 1 Xe pz 13 -0.189352 1 Xe px - - Vector 28 Occ=0.000000D+00 E= 1.941607D-01 - MO Center= 9.0D-15, -3.8D-13, -7.1D-14, r^2= 4.2D+00 + 16 0.795547 1 Xe px 17 0.517708 1 Xe py + 13 0.470672 1 Xe px 14 0.306293 1 Xe py + 10 0.212301 1 Xe px 19 0.192171 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.701342D-01 + MO Center= -2.3D-13, -2.8D-13, -2.4D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.033569 1 Xe s 5 1.726256 1 Xe s - 34 -1.274342 1 Xe dxx 37 -1.274342 1 Xe dyy - 39 -1.274342 1 Xe dzz 4 0.785308 1 Xe s - 28 0.694971 1 Xe dxx 31 0.694971 1 Xe dyy - 33 0.694971 1 Xe dzz 3 -0.393588 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 2.285101D-01 - MO Center= -7.7D-14, 1.6D-14, 3.8D-14, r^2= 4.8D+00 + 6 4.912378 1 Xe s 5 1.738087 1 Xe s + 34 -1.212223 1 Xe dxx 37 -1.212223 1 Xe dyy + 39 -1.212223 1 Xe dzz 4 0.748963 1 Xe s + 28 0.664952 1 Xe dxx 31 0.664952 1 Xe dyy + 33 0.664952 1 Xe dzz 3 -0.387817 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.986524D-01 + MO Center= -3.3D-14, -2.1D-14, 1.5D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.133626 1 Xe px 16 1.090463 1 Xe px - 21 0.658605 1 Xe pz 18 -0.633529 1 Xe pz - 13 0.450840 1 Xe px 15 -0.261926 1 Xe pz - 10 0.194282 1 Xe px 20 0.171512 1 Xe py - 17 -0.164981 1 Xe py - - Vector 30 Occ=0.000000D+00 E= 2.285101D-01 - MO Center= -6.5D-14, 1.1D-13, -1.4D-13, r^2= 4.8D+00 + 21 1.291483 1 Xe pz 18 -1.166788 1 Xe pz + 15 -0.468424 1 Xe pz 19 -0.341014 1 Xe px + 16 0.308089 1 Xe px 12 -0.200290 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.986524D-01 + MO Center= 4.6D-14, 1.4D-15, -2.4D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.947532 1 Xe pz 18 0.911454 1 Xe pz - 20 0.817499 1 Xe py 17 -0.786373 1 Xe py - 19 -0.426806 1 Xe px 16 0.410556 1 Xe px - 15 0.376831 1 Xe pz 14 -0.325117 1 Xe py - 13 0.169740 1 Xe px 12 0.162389 1 Xe pz - - Vector 31 Occ=0.000000D+00 E= 2.285101D-01 - MO Center= 1.3D-13, 2.5D-13, 1.5D-13, r^2= 4.8D+00 + 19 1.024537 1 Xe px 16 -0.925616 1 Xe px + 20 -0.841876 1 Xe py 17 0.760591 1 Xe py + 13 -0.371602 1 Xe px 14 0.305350 1 Xe py + 21 0.196598 1 Xe pz 18 -0.177616 1 Xe pz + 10 -0.158891 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.986524D-01 + MO Center= 2.1D-13, 3.3D-13, 8.2D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.024970 1 Xe py 17 0.985944 1 Xe py - 21 -0.645529 1 Xe pz 18 0.620951 1 Xe pz - 19 -0.530107 1 Xe px 16 0.509923 1 Xe px - 14 0.407628 1 Xe py 15 0.256725 1 Xe pz - 13 0.210822 1 Xe px 11 0.175661 1 Xe py - - Vector 32 Occ=0.000000D+00 E= 3.616815D-01 - MO Center= 6.3D-15, -1.5D-14, 1.0D-15, r^2= 1.9D+00 + 20 1.037046 1 Xe py 17 -0.936917 1 Xe py + 19 0.794427 1 Xe px 16 -0.717724 1 Xe px + 14 -0.376139 1 Xe py 21 0.300836 1 Xe pz + 13 -0.288141 1 Xe px 18 -0.271790 1 Xe pz + 11 -0.160831 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.762133D-01 + MO Center= 3.0D-15, 7.7D-15, -3.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 -0.911806 1 Xe dyy 34 0.866325 1 Xe dxx - 31 -0.313989 1 Xe dyy 28 0.298328 1 Xe dxx - 38 0.275079 1 Xe dyz 36 -0.241558 1 Xe dxz - - Vector 33 Occ=0.000000D+00 E= 3.616815D-01 - MO Center= 2.9D-15, 1.2D-15, -3.5D-15, r^2= 1.9D+00 + 36 0.844715 1 Xe dxz 35 -0.767460 1 Xe dxy + 39 0.751985 1 Xe dzz 37 -0.652323 1 Xe dyy + 30 0.286057 1 Xe dxz 29 -0.259895 1 Xe dxy + 33 0.254655 1 Xe dzz 31 -0.220905 1 Xe dyy + + Vector 33 Occ=0.000000D+00 E= 2.762133D-01 + MO Center= -1.4D-14, -8.2D-15, -2.3D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.779518 1 Xe dxz 30 0.612795 1 Xe dxz - 24 -0.218781 1 Xe dxz 34 0.173161 1 Xe dxx - 38 -0.165759 1 Xe dyz - - Vector 34 Occ=0.000000D+00 E= 3.616815D-01 - MO Center= 1.8D-15, -4.9D-15, -7.3D-16, r^2= 1.9D+00 + 36 1.127826 1 Xe dxz 34 0.779882 1 Xe dxx + 39 -0.573965 1 Xe dzz 30 0.381931 1 Xe dxz + 28 0.264102 1 Xe dxx 35 0.263618 1 Xe dxy + 37 -0.205917 1 Xe dyy 33 -0.194369 1 Xe dzz + + Vector 34 Occ=0.000000D+00 E= 2.762133D-01 + MO Center= -1.2D-14, -5.9D-15, -1.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.702237 1 Xe dxy 29 0.586182 1 Xe dxy - 38 -0.586487 1 Xe dyz 23 -0.209280 1 Xe dxy - 36 -0.208411 1 Xe dxz 32 -0.201963 1 Xe dyz - - Vector 35 Occ=0.000000D+00 E= 3.616815D-01 - MO Center= -9.6D-16, -4.2D-15, -3.9D-17, r^2= 1.9D+00 + 38 1.244413 1 Xe dyz 36 0.814661 1 Xe dxz + 34 -0.522261 1 Xe dxx 37 0.483119 1 Xe dyy + 32 0.421413 1 Xe dyz 30 0.275880 1 Xe dxz + 35 0.277195 1 Xe dxy 28 -0.176860 1 Xe dxx + 31 0.163605 1 Xe dyy + + Vector 35 Occ=0.000000D+00 E= 2.762133D-01 + MO Center= -6.4D-15, 1.0D-14, 5.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.674531 1 Xe dyz 35 0.590965 1 Xe dxy - 32 0.576641 1 Xe dyz 26 -0.205874 1 Xe dyz - 29 0.203505 1 Xe dxy 37 0.193496 1 Xe dyy - 39 -0.172865 1 Xe dzz - - Vector 36 Occ=0.000000D+00 E= 3.616815D-01 - MO Center= 1.0D-14, 4.3D-15, 2.0D-14, r^2= 1.9D+00 + 35 1.562019 1 Xe dxy 29 0.528968 1 Xe dxy + 37 -0.469143 1 Xe dyy 39 0.451516 1 Xe dzz + 23 -0.188044 1 Xe dxy 31 -0.158872 1 Xe dyy + 33 0.152903 1 Xe dzz + + Vector 36 Occ=0.000000D+00 E= 2.762133D-01 + MO Center= -4.1D-14, 8.8D-15, 4.5D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.030586 1 Xe dzz 34 -0.560523 1 Xe dxx - 37 -0.470063 1 Xe dyy 33 0.354892 1 Xe dzz - 38 0.229832 1 Xe dyz 28 -0.193022 1 Xe dxx - 35 0.190628 1 Xe dxy 31 -0.161871 1 Xe dyy - - Vector 37 Occ=0.000000D+00 E= 1.193725D+00 - MO Center= -1.4D-15, 2.0D-14, 6.7D-15, r^2= 2.7D+00 + 38 1.322088 1 Xe dyz 36 -0.802689 1 Xe dxz + 34 0.458553 1 Xe dxx 32 0.447716 1 Xe dyz + 37 -0.424336 1 Xe dyy 35 -0.359487 1 Xe dxy + 30 -0.271825 1 Xe dxz 26 -0.159160 1 Xe dyz + 28 0.155286 1 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.129350D+00 + MO Center= 2.1D-15, -1.4D-15, 3.8D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.759646 1 Xe s 34 -2.736383 1 Xe dxx - 37 -2.736383 1 Xe dyy 39 -2.736383 1 Xe dzz - 28 1.528220 1 Xe dxx 31 1.528220 1 Xe dyy - 33 1.528220 1 Xe dzz 5 -1.402093 1 Xe s - 4 1.302081 1 Xe s 2 -0.153251 1 Xe s + 6 5.850435 1 Xe s 34 -2.748571 1 Xe dxx + 37 -2.748571 1 Xe dyy 39 -2.748571 1 Xe dzz + 28 1.486928 1 Xe dxx 31 1.486928 1 Xe dyy + 33 1.486928 1 Xe dzz 5 -1.321799 1 Xe s + 4 1.216960 1 Xe s 2 -0.154391 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.106859D+00 + MO Center= 1.1D-16, 3.4D-16, 3.3D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.996021 1 Xe py 11 0.612415 1 Xe py + 15 0.595011 1 Xe pz 12 0.365850 1 Xe pz + 13 0.266484 1 Xe px 8 -0.179556 1 Xe py + 10 0.163851 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.106859D+00 + MO Center= -1.8D-15, -1.4D-16, 1.7D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.156043 1 Xe px 10 0.710806 1 Xe px + 15 -0.222751 1 Xe pz 7 -0.208403 1 Xe px + 14 -0.176229 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.309366D+00 + MO Center= -4.2D-16, 1.7D-18, 2.4D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.025084 1 Xe dxx 33 -0.792698 1 Xe dzz + 22 -0.409903 1 Xe dxx 27 0.316978 1 Xe dzz + 31 -0.232386 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.309366D+00 + MO Center= -1.7D-16, 8.7D-16, 1.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.792440 1 Xe dxy 23 -0.716747 1 Xe dxy + 32 0.270967 1 Xe dyz 31 -0.252426 1 Xe dyy + 33 0.172257 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.309366D+00 + MO Center= 1.2D-16, 6.6D-16, -6.9D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.001063 1 Xe dyy 33 -0.675911 1 Xe dzz + 29 0.493776 1 Xe dxy 25 -0.400298 1 Xe dyy + 32 -0.338927 1 Xe dyz 28 -0.325152 1 Xe dxx + 27 0.270278 1 Xe dzz 23 -0.197448 1 Xe dxy + + Vector 22 Occ=1.000000D+00 E=-2.309366D+00 + MO Center= -1.3D-16, 8.0D-16, 2.7D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.802924 1 Xe dyz 26 -0.720939 1 Xe dyz + 33 -0.209653 1 Xe dzz 30 -0.201958 1 Xe dxz + 31 0.202924 1 Xe dyy 29 -0.168444 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.309366D+00 + MO Center= -6.5D-16, -5.0D-17, 1.1D-15, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.854852 1 Xe dxz 24 -0.741704 1 Xe dxz + 32 0.174809 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-6.544303D-01 + MO Center= 2.1D-14, -9.4D-15, 1.9D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.697791 1 Xe s 4 0.641076 1 Xe s + 6 -0.399897 1 Xe s 3 -0.287310 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-2.938955D-01 + MO Center= 9.6D-15, 8.3D-16, -1.6D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.914431 1 Xe pz 15 0.541008 1 Xe pz + 12 0.244027 1 Xe pz 21 0.220888 1 Xe pz + 16 0.212209 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-2.938955D-01 + MO Center= -1.6D-14, 3.0D-15, 5.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.733198 1 Xe px 17 0.597687 1 Xe py + 13 0.433784 1 Xe px 14 0.353611 1 Xe py + 10 0.195663 1 Xe px 19 0.177110 1 Xe px + 11 0.159500 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-2.938955D-01 + MO Center= -2.8D-15, 1.9D-15, 8.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.723870 1 Xe py 16 -0.564211 1 Xe px + 14 0.428265 1 Xe py 13 -0.333806 1 Xe px + 18 0.242125 1 Xe pz 11 0.193174 1 Xe py + 20 0.174857 1 Xe py 10 -0.150567 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.701342D-01 + MO Center= 3.6D-13, -8.1D-14, 2.0D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.912378 1 Xe s 5 1.738087 1 Xe s + 34 -1.212223 1 Xe dxx 37 -1.212223 1 Xe dyy + 39 -1.212223 1 Xe dzz 4 0.748963 1 Xe s + 28 0.664952 1 Xe dxx 31 0.664952 1 Xe dyy + 33 0.664952 1 Xe dzz 3 -0.387817 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.986524D-01 + MO Center= -4.0D-14, -4.1D-14, -2.1D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.284648 1 Xe pz 18 -1.160613 1 Xe pz + 15 -0.465945 1 Xe pz 20 0.323672 1 Xe py + 17 -0.292421 1 Xe py 19 0.204932 1 Xe px + 12 -0.199230 1 Xe pz 16 -0.185146 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 1.986524D-01 + MO Center= -2.1D-14, 2.1D-13, -3.7D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.288900 1 Xe py 17 -1.164454 1 Xe py + 14 -0.467487 1 Xe py 21 -0.288077 1 Xe pz + 18 0.260262 1 Xe pz 19 -0.229848 1 Xe px + 16 0.207656 1 Xe px 11 -0.199890 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 1.986524D-01 + MO Center= -3.1D-13, -3.5D-14, 5.6D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.304705 1 Xe px 16 -1.178733 1 Xe px + 13 -0.473219 1 Xe px 21 -0.252532 1 Xe pz + 18 0.228150 1 Xe pz 10 -0.202341 1 Xe px + 20 0.176224 1 Xe py 17 -0.159209 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.762133D-01 + MO Center= -9.2D-16, 8.0D-16, -4.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.024323 1 Xe dzz 37 -0.705217 1 Xe dyy + 33 0.346880 1 Xe dzz 34 -0.319105 1 Xe dxx + 31 -0.238817 1 Xe dyy + + Vector 33 Occ=0.000000D+00 E= 2.762133D-01 + MO Center= -2.8D-15, 4.4D-15, -4.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.444044 1 Xe dxy 38 0.952572 1 Xe dyz + 29 0.489016 1 Xe dxy 36 -0.331777 1 Xe dxz + 32 0.322582 1 Xe dyz 34 0.252386 1 Xe dxx + 37 -0.177753 1 Xe dyy 23 -0.173842 1 Xe dxy + + Vector 34 Occ=0.000000D+00 E= 2.762133D-01 + MO Center= -2.0D-15, -3.6D-15, -1.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.423044 1 Xe dyz 36 0.809188 1 Xe dxz + 35 -0.781640 1 Xe dxy 32 0.481904 1 Xe dyz + 30 0.274026 1 Xe dxz 29 -0.264697 1 Xe dxy + 26 -0.171313 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 2.762133D-01 + MO Center= 1.3D-14, -4.4D-14, -6.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.953180 1 Xe dxx 37 -0.748099 1 Xe dyy + 38 -0.389809 1 Xe dyz 28 0.322788 1 Xe dxx + 36 0.293603 1 Xe dxz 31 -0.253339 1 Xe dyy + 35 -0.213964 1 Xe dxy 39 -0.205081 1 Xe dzz + + Vector 36 Occ=0.000000D+00 E= 2.762133D-01 + MO Center= -5.8D-15, -2.1D-15, -3.8D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.566248 1 Xe dxz 35 0.749919 1 Xe dxy + 30 0.530400 1 Xe dxz 38 -0.461237 1 Xe dyz + 29 0.253955 1 Xe dxy 24 -0.188553 1 Xe dxz + 32 -0.156195 1 Xe dyz 34 -0.153691 1 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.129350D+00 + MO Center= 1.6D-15, -4.1D-16, 5.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.850435 1 Xe s 34 -2.748571 1 Xe dxx + 37 -2.748571 1 Xe dyy 39 -2.748571 1 Xe dzz + 28 1.486928 1 Xe dxx 31 1.486928 1 Xe dyy + 33 1.486928 1 Xe dzz 5 -1.321799 1 Xe s + 4 1.216960 1 Xe s 2 -0.154391 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 18.3s wall: 18.3s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 8 7 13 + overlap 1.000 1.000 0.715 0.788 0.651 1.000 0.711 0.757 0.953 0.586 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 14 10 11 15 17 16 18 19 20 + overlap 0.795 0.922 0.784 0.652 1.000 0.987 0.917 0.907 0.803 0.818 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 27 26 28 29 30 + overlap 0.831 0.958 0.959 1.000 0.918 0.916 0.991 1.000 0.864 0.766 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 35 34 33 36 37 38 39 + overlap 0.636 0.770 0.691 0.647 0.746 0.719 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.57E-4 2.58E-4 2.59E-4 5.17E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.97 0.97 0.97 0.98 0.98 0.98 0.20 0.0 0.0 0.0 +dft:xcrho 35 52 75 0.12 0.13 0.14 0.13 0.14 0.14 1.84E-3 0.0 0.0 0.0 +dft:tabcd 35 52 75 0.18 0.19 0.20 0.18 0.19 0.20 2.69E-3 0.0 0.0 0.0 +dft:ebf 35 52 75 4.30E-2 4.77E-2 5.20E-2 4.68E-2 4.97E-2 5.28E-2 7.04E-4 0.0 0.0 0.0 +dft:excf 35 52 75 7.70E-2 8.00E-2 8.60E-2 7.50E-2 7.94E-2 8.50E-2 1.13E-3 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 2.81E-3 2.81E-3 2.81E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.01E-5 4.20E-5 4.41E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.60E-3 1.61E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 5.11E-3 5.11E-3 5.12E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.97 0.97 0.97 0.98 0.98 0.98 0.20 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 4.75E-3 4.83E-3 4.87E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.00E-2 1.20E-2 1.25E-2 1.25E-2 1.25E-2 1.25E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 +dft:total 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.34D-04s + + + Task times cpu: 1.2s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F T 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -28581,12 +47494,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -28598,7 +47513,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -28613,7 +47528,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -28622,17 +47537,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBE (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -28641,123 +47551,144 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 101.1 + Time prior to 1st pass: 101.1 - Time after variat. SCF: 1214.5 - Time prior to 1st pass: 1214.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.3929987215 -7.23D+03 1.53D-02 3.83D+00 1216.7 - d= 0,ls=0.0,diis 2 -7233.3991573086 -6.16D-03 4.87D-03 2.94D-03 1219.0 - d= 0,ls=0.0,diis 3 -7233.3993308280 -1.74D-04 2.14D-03 1.51D-03 1221.2 - d= 0,ls=0.0,diis 4 -7233.3995739522 -2.43D-04 4.34D-05 3.40D-07 1223.5 - d= 0,ls=0.0,diis 5 -7233.3995739913 -3.91D-08 7.30D-06 1.21D-08 1225.7 + d= 0,ls=0.0,diis 1 -7233.3929981027 -7.23D+03 7.65D-03 9.58D-01 101.3 + 7.65D-03 9.58D-01 + d= 0,ls=0.0,diis 2 -7233.3991566895 -6.16D-03 2.44D-03 7.34D-04 101.5 + 2.44D-03 7.34D-04 + d= 0,ls=0.0,diis 3 -7233.3993308498 -1.74D-04 1.07D-03 3.77D-04 101.7 + 1.07D-03 3.77D-04 + d= 0,ls=0.0,diis 4 -7233.3995739510 -2.43D-04 2.17D-05 8.48D-08 101.8 + 2.17D-05 8.48D-08 + d= 0,ls=0.0,diis 5 -7233.3995739899 -3.89D-08 3.64D-06 3.00D-09 102.0 + 3.64D-06 3.00D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7233.399573991324 - One electron energy = -9931.467340026507 - Coulomb energy = 2879.056607714162 - Exchange-Corr. energy = -180.988841678979 + Total DFT energy = -7233.399573989881 + One electron energy = -9931.467333481765 + Coulomb energy = 2879.056600980256 + Exchange-Corr. energy = -180.988841488373 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000035212 - Total iterative time = 11.2s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.089795D+00 - MO Center= -8.9D-17, 9.5D-17, -4.7D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.089795D+00 + MO Center= -2.6D-16, 4.1D-16, 1.5D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.172965 1 Xe pz 12 0.722431 1 Xe pz - 9 -0.211996 1 Xe pz 13 0.192592 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-5.089795D+00 - MO Center= -4.3D-16, 1.5D-16, 3.2D-16, r^2= 1.9D-01 + 13 1.129305 1 Xe px 10 0.695541 1 Xe px + 14 0.358387 1 Xe py 11 0.220731 1 Xe py + 7 -0.204105 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.089795D+00 + MO Center= 2.2D-16, -4.5D-16, -6.1D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.172899 1 Xe px 10 0.722391 1 Xe px - 7 -0.211984 1 Xe px 15 -0.192752 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.295965D+00 - MO Center= 4.4D-16, -5.6D-17, 2.3D-16, r^2= 2.5D-01 + 14 0.950564 1 Xe py 15 0.670700 1 Xe pz + 11 0.585454 1 Xe py 12 0.413086 1 Xe pz + 13 -0.244308 1 Xe px 8 -0.171800 1 Xe py + 10 -0.150470 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.295965D+00 + MO Center= -2.0D-16, -9.2D-16, -4.3D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.818429 1 Xe dxz 24 -0.729321 1 Xe dxz - 29 -0.409227 1 Xe dxy 23 0.164129 1 Xe dxy - - Vector 20 Occ=2.000000D+00 E=-2.295965D+00 - MO Center= -3.4D-16, -1.8D-16, -3.6D-17, r^2= 2.5D-01 + 31 1.023329 1 Xe dyy 33 -0.787954 1 Xe dzz + 25 -0.410429 1 Xe dyy 27 0.316027 1 Xe dzz + 28 -0.235375 1 Xe dxx 30 0.154888 1 Xe dxz + + Vector 20 Occ=1.000000D+00 E=-2.295965D+00 + MO Center= 4.8D-17, -1.2D-16, -8.8D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.819570 1 Xe dxy 23 -0.729779 1 Xe dxy - 30 0.411235 1 Xe dxz 24 -0.164935 1 Xe dxz - - Vector 21 Occ=2.000000D+00 E=-2.295965D+00 - MO Center= -1.8D-18, 1.4D-16, 6.2D-17, r^2= 2.5D-01 + 28 1.050970 1 Xe dxx 33 -0.730419 1 Xe dzz + 22 -0.421515 1 Xe dxx 31 -0.320551 1 Xe dyy + 27 0.292951 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.295965D+00 + MO Center= 1.5D-16, -5.2D-16, 1.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.865440 1 Xe dyz 26 -0.748176 1 Xe dyz - - Vector 22 Occ=2.000000D+00 E=-2.295965D+00 - MO Center= -1.8D-17, 1.6D-16, 1.9D-16, r^2= 2.5D-01 + 32 1.344462 1 Xe dyz 29 1.289752 1 Xe dxy + 26 -0.539226 1 Xe dyz 23 -0.517283 1 Xe dxy + + Vector 22 Occ=1.000000D+00 E=-2.295965D+00 + MO Center= 1.5D-16, -4.1D-16, -2.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.050296 1 Xe dyy 33 -0.728687 1 Xe dzz - 25 -0.421245 1 Xe dyy 28 -0.321610 1 Xe dxx - 27 0.292256 1 Xe dzz - - Vector 23 Occ=2.000000D+00 E=-2.295965D+00 - MO Center= 7.1D-17, 1.1D-16, 2.9D-16, r^2= 2.5D-01 + 29 1.254817 1 Xe dxy 32 -1.239672 1 Xe dyz + 30 0.607525 1 Xe dxz 23 -0.503272 1 Xe dxy + 26 0.497198 1 Xe dyz 24 -0.243661 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.295965D+00 + MO Center= 1.6D-16, 9.5D-18, 6.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.027981 1 Xe dxx 33 -0.792900 1 Xe dzz - 22 -0.412294 1 Xe dxx 27 0.318010 1 Xe dzz - 31 -0.235081 1 Xe dyy - - Vector 24 Occ=2.000000D+00 E=-6.650744D-01 - MO Center= 1.1D-15, 2.8D-16, 3.5D-16, r^2= 1.2D+00 + 30 1.755699 1 Xe dxz 24 -0.704162 1 Xe dxz + 29 -0.494052 1 Xe dxy 32 0.355659 1 Xe dyz + 23 0.198150 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-6.650744D-01 + MO Center= -1.0D-14, 2.1D-14, 1.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.699013 1 Xe s 4 0.627647 1 Xe s 6 -0.430154 1 Xe s 3 -0.288156 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.046352D-01 - MO Center= 8.7D-15, 7.3D-14, 1.8D-14, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.046352D-01 + MO Center= -1.0D-14, -2.7D-15, -9.8D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.940239 1 Xe py 14 0.560085 1 Xe py - 11 0.253305 1 Xe py 20 0.238997 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-3.046352D-01 - MO Center= 2.0D-15, -2.3D-15, -3.4D-15, r^2= 1.7D+00 + 16 0.822919 1 Xe px 13 0.490200 1 Xe px + 18 0.343078 1 Xe pz 17 0.298945 1 Xe py + 10 0.221698 1 Xe px 19 0.209176 1 Xe px + 15 0.204366 1 Xe pz 14 0.178077 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.046352D-01 + MO Center= -6.8D-15, -3.7D-15, 3.9D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.940168 1 Xe pz 15 0.560043 1 Xe pz - 12 0.253285 1 Xe pz 21 0.238979 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-3.046352D-01 - MO Center= -3.0D-15, -2.0D-15, 1.0D-15, r^2= 1.7D+00 + 17 0.850701 1 Xe py 14 0.506749 1 Xe py + 18 -0.369534 1 Xe pz 11 0.229183 1 Xe py + 15 -0.220125 1 Xe pz 20 0.216238 1 Xe py + 16 -0.154978 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.046352D-01 + MO Center= 3.7D-15, 4.6D-15, -1.1D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.940103 1 Xe px 13 0.560004 1 Xe px - 10 0.253268 1 Xe px 19 0.238963 1 Xe px - + 18 0.793730 1 Xe pz 15 0.472813 1 Xe pz + 16 -0.427846 1 Xe px 17 0.266843 1 Xe py + 13 -0.254861 1 Xe px 12 0.213835 1 Xe pz + 21 0.201757 1 Xe pz 14 0.158954 1 Xe py + Vector 28 Occ=0.000000D+00 E= 1.484487D-01 - MO Center= -1.0D-13, 1.9D-14, 6.8D-13, r^2= 4.2D+00 + MO Center= -9.5D-14, 1.4D-13, 9.9D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.900082 1 Xe s 5 1.751689 1 Xe s @@ -28765,99 +47696,423 @@ set dft:direct F 39 -1.205980 1 Xe dzz 4 0.725187 1 Xe s 28 0.649735 1 Xe dxx 31 0.649735 1 Xe dyy 33 0.649735 1 Xe dzz 3 -0.388935 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 1.868430D-01 - MO Center= 6.9D-14, -5.2D-14, -6.9D-13, r^2= 5.0D+00 + MO Center= 5.9D-14, 7.1D-15, -2.5D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.329814 1 Xe pz 18 1.209779 1 Xe pz - 15 0.488520 1 Xe pz 12 0.209455 1 Xe pz - + 19 -1.266886 1 Xe px 16 1.152530 1 Xe px + 13 0.465403 1 Xe px 20 -0.361077 1 Xe py + 17 0.328485 1 Xe py 21 0.239056 1 Xe pz + 18 -0.217478 1 Xe pz 10 0.199544 1 Xe px + Vector 30 Occ=0.000000D+00 E= 1.868430D-01 - MO Center= 8.1D-15, 3.1D-14, -7.9D-15, r^2= 5.0D+00 + MO Center= 2.8D-14, -1.4D-13, -1.0D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.311254 1 Xe py 17 1.192893 1 Xe py - 14 0.481702 1 Xe py 19 -0.256709 1 Xe px - 16 0.233537 1 Xe px 11 0.206532 1 Xe py - + 20 -1.056218 1 Xe py 17 0.960879 1 Xe py + 21 -0.809275 1 Xe pz 18 0.736226 1 Xe pz + 14 0.388012 1 Xe py 15 0.297295 1 Xe pz + 11 0.166362 1 Xe py + Vector 31 Occ=0.000000D+00 E= 1.868430D-01 - MO Center= 7.6D-14, -7.3D-15, -1.9D-14, r^2= 5.0D+00 + MO Center= 1.2D-14, -7.6D-15, 1.7D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.309273 1 Xe px 16 1.191091 1 Xe px - 13 0.480974 1 Xe px 20 0.247891 1 Xe py - 17 -0.225515 1 Xe py 10 0.206220 1 Xe px - + 21 -1.039447 1 Xe pz 18 0.945622 1 Xe pz + 20 0.739290 1 Xe py 17 -0.672558 1 Xe py + 19 -0.406846 1 Xe px 15 0.381851 1 Xe pz + 16 0.370122 1 Xe px 14 -0.271586 1 Xe py + 12 0.163721 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 2.673241D-01 - MO Center= -2.2D-15, 5.4D-15, -1.1D-15, r^2= 1.9D+00 + MO Center= 5.1D-15, -8.1D-15, 8.4D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.757889 1 Xe dxy 29 0.600696 1 Xe dxy - 36 -0.410445 1 Xe dxz 23 -0.214306 1 Xe dxy - 38 -0.194223 1 Xe dyz - + 34 0.865494 1 Xe dxx 37 -0.762660 1 Xe dyy + 36 0.633663 1 Xe dxz 38 -0.334605 1 Xe dyz + 35 -0.328828 1 Xe dxy 28 0.295752 1 Xe dxx + 31 -0.260612 1 Xe dyy 30 0.216532 1 Xe dxz + Vector 33 Occ=0.000000D+00 E= 2.673241D-01 - MO Center= -4.5D-14, -3.9D-14, 1.3D-14, r^2= 1.9D+00 + MO Center= 5.3D-15, 2.7D-15, 8.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.241199 1 Xe dxz 38 0.751584 1 Xe dyz - 37 0.589960 1 Xe dyy 30 0.424136 1 Xe dxz - 34 -0.395984 1 Xe dxx 35 0.337356 1 Xe dxy - 32 0.256827 1 Xe dyz 31 0.201598 1 Xe dyy - 39 -0.193976 1 Xe dzz 24 -0.151316 1 Xe dxz - + 39 0.998736 1 Xe dzz 37 -0.516434 1 Xe dyy + 34 -0.482302 1 Xe dxx 38 -0.467536 1 Xe dyz + 33 0.341283 1 Xe dzz 35 -0.303344 1 Xe dxy + 31 -0.176473 1 Xe dyy 28 -0.164810 1 Xe dxx + 32 -0.159764 1 Xe dyz + Vector 34 Occ=0.000000D+00 E= 2.673241D-01 - MO Center= -3.3D-15, 4.3D-15, 1.1D-14, r^2= 1.9D+00 + MO Center= 1.6D-14, -8.4D-15, 4.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.612156 1 Xe dyz 36 -0.818943 1 Xe dxz - 32 0.550897 1 Xe dyz 30 -0.279845 1 Xe dxz - 26 -0.196540 1 Xe dyz - + 38 1.184840 1 Xe dyz 35 1.103073 1 Xe dxy + 37 -0.451319 1 Xe dyy 32 0.404877 1 Xe dyz + 29 0.376936 1 Xe dxy 39 0.289118 1 Xe dzz + 36 -0.237565 1 Xe dxz 34 0.162201 1 Xe dxx + 31 -0.154222 1 Xe dyy + Vector 35 Occ=0.000000D+00 E= 2.673241D-01 - MO Center= -8.6D-15, -2.9D-14, -1.0D-14, r^2= 1.9D+00 + MO Center= -1.4D-14, -2.7D-15, 1.8D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.946415 1 Xe dxz 37 -0.860122 1 Xe dyy - 39 0.455512 1 Xe dzz 34 0.404609 1 Xe dxx - 30 0.323404 1 Xe dxz 38 0.317376 1 Xe dyz - 31 -0.293916 1 Xe dyy 35 0.292886 1 Xe dxy - 33 0.155655 1 Xe dzz - + 36 1.604719 1 Xe dxz 38 0.652842 1 Xe dyz + 30 0.548356 1 Xe dxz 34 -0.299095 1 Xe dxx + 32 0.223086 1 Xe dyz 37 0.203700 1 Xe dyy + 24 -0.195633 1 Xe dxz 35 -0.150992 1 Xe dxy + Vector 36 Occ=0.000000D+00 E= 2.673241D-01 - MO Center= 1.4D-15, 5.2D-16, 7.3D-15, r^2= 1.9D+00 + MO Center= 3.8D-15, 4.0D-15, -2.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -0.924596 1 Xe dzz 34 0.878980 1 Xe dxx - 33 -0.315948 1 Xe dzz 28 0.300360 1 Xe dxx - 36 0.169769 1 Xe dxz - + 35 1.365472 1 Xe dxy 38 -1.069405 1 Xe dyz + 36 0.520678 1 Xe dxz 29 0.466602 1 Xe dxy + 32 -0.365431 1 Xe dyz 30 0.177923 1 Xe dxz + 23 -0.166466 1 Xe dxy + Vector 37 Occ=0.000000D+00 E= 1.119920D+00 - MO Center= -8.3D-18, 3.0D-17, -2.6D-15, r^2= 2.8D+00 + MO Center= -1.1D-17, 8.2D-16, -8.6D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.859349 1 Xe s 34 -2.753382 1 Xe dxx 37 -2.753382 1 Xe dyy 39 -2.753382 1 Xe dzz - 28 1.500545 1 Xe dxx 31 1.500545 1 Xe dyy - 33 1.500545 1 Xe dzz 5 -1.328545 1 Xe s + 28 1.500544 1 Xe dxx 31 1.500544 1 Xe dyy + 33 1.500544 1 Xe dzz 5 -1.328545 1 Xe s 4 1.241317 1 Xe s 2 -0.154111 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.089795D+00 + MO Center= -1.4D-16, -3.9D-16, 2.2D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.107481 1 Xe py 11 0.682100 1 Xe py + 15 -0.422310 1 Xe pz 12 -0.260102 1 Xe pz + 8 -0.200161 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.089795D+00 + MO Center= -6.1D-16, 4.2D-16, 3.8D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.940535 1 Xe px 15 0.701583 1 Xe pz + 10 0.579277 1 Xe px 12 0.432106 1 Xe pz + 14 0.190453 1 Xe py 7 -0.169988 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.295965D+00 + MO Center= 2.5D-16, -9.8D-16, -1.1D-15, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.012299 1 Xe dzz 31 -0.806941 1 Xe dyy + 27 -0.406005 1 Xe dzz 25 0.323642 1 Xe dyy + 32 0.212726 1 Xe dyz 28 -0.205358 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.295965D+00 + MO Center= 6.7D-16, -3.4D-16, 2.1D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.054360 1 Xe dxx 31 -0.695867 1 Xe dyy + 22 -0.422875 1 Xe dxx 33 -0.358493 1 Xe dzz + 25 0.279093 1 Xe dyy 32 0.150111 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.295965D+00 + MO Center= 3.1D-16, -2.4D-16, -1.1D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.463551 1 Xe dxy 30 0.850866 1 Xe dxz + 32 -0.769559 1 Xe dyz 23 -0.586989 1 Xe dxy + 24 -0.341259 1 Xe dxz 26 0.308649 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.295965D+00 + MO Center= -4.2D-16, -1.0D-15, -6.3D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.676794 1 Xe dyz 26 -0.672515 1 Xe dyz + 29 0.610248 1 Xe dxy 30 0.505040 1 Xe dxz + 23 -0.244753 1 Xe dxy 24 -0.202557 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.295965D+00 + MO Center= 1.7D-16, -1.1D-16, 1.8D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.578302 1 Xe dxz 29 -0.984036 1 Xe dxy + 24 -0.633013 1 Xe dxz 23 0.394670 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-6.650744D-01 + MO Center= -7.5D-15, 1.8D-14, 2.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.699013 1 Xe s 4 0.627647 1 Xe s + 6 -0.430154 1 Xe s 3 -0.288156 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.046352D-01 + MO Center= 8.5D-16, -8.7D-15, -7.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.823595 1 Xe py 14 0.490603 1 Xe py + 18 0.444249 1 Xe pz 15 0.264632 1 Xe pz + 11 0.221880 1 Xe py 20 0.209348 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.046352D-01 + MO Center= 2.1D-15, 3.6D-15, 6.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.613870 1 Xe pz 16 0.591009 1 Xe px + 17 -0.397666 1 Xe py 15 0.365673 1 Xe pz + 13 0.352055 1 Xe px 14 -0.236883 1 Xe py + 12 0.165379 1 Xe pz 10 0.159220 1 Xe px + 21 0.156038 1 Xe pz 19 0.150227 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.046352D-01 + MO Center= -2.4D-15, 8.8D-15, -2.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.725517 1 Xe px 18 -0.556841 1 Xe pz + 13 0.432179 1 Xe px 15 -0.331701 1 Xe pz + 17 0.218674 1 Xe py 10 0.195458 1 Xe px + 19 0.184418 1 Xe px 12 -0.150015 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 1.484487D-01 + MO Center= 3.3D-13, -1.2D-14, -1.5D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.900082 1 Xe s 5 1.751689 1 Xe s + 34 -1.205980 1 Xe dxx 37 -1.205980 1 Xe dyy + 39 -1.205980 1 Xe dzz 4 0.725187 1 Xe s + 28 0.649735 1 Xe dxx 31 0.649735 1 Xe dyy + 33 0.649735 1 Xe dzz 3 -0.388935 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.868430D-01 + MO Center= -2.3D-13, 1.3D-13, 1.8D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.925602 1 Xe px 16 0.842053 1 Xe px + 21 0.771616 1 Xe pz 18 -0.701966 1 Xe pz + 20 0.583433 1 Xe py 17 -0.530769 1 Xe py + 13 0.340029 1 Xe px 15 -0.283461 1 Xe pz + 14 -0.214330 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 1.868430D-01 + MO Center= -6.6D-14, -4.0D-15, -6.4D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.021858 1 Xe pz 18 0.929620 1 Xe pz + 19 -0.864817 1 Xe px 16 0.786754 1 Xe px + 15 0.375389 1 Xe pz 13 0.317699 1 Xe px + 12 0.160950 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 1.868430D-01 + MO Center= -4.3D-14, -1.3D-13, 3.6D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.204869 1 Xe py 17 1.096111 1 Xe py + 14 0.442620 1 Xe py 19 -0.433447 1 Xe px + 16 0.394322 1 Xe px 21 0.391076 1 Xe pz + 18 -0.355775 1 Xe pz 11 0.189776 1 Xe py + 13 0.159231 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 2.673241D-01 + MO Center= -7.2D-15, -5.2D-15, -1.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.693327 1 Xe dxy 29 0.578634 1 Xe dxy + 36 0.560370 1 Xe dxz 38 0.276253 1 Xe dyz + 23 -0.206436 1 Xe dxy 30 0.191487 1 Xe dxz + + Vector 33 Occ=0.000000D+00 E= 2.673241D-01 + MO Center= 1.8D-14, -6.5D-15, 2.2D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.046001 1 Xe dxx 37 -0.569450 1 Xe dyy + 39 -0.476551 1 Xe dzz 28 0.357434 1 Xe dxx + 31 -0.194589 1 Xe dyy 33 -0.162845 1 Xe dzz + + Vector 34 Occ=0.000000D+00 E= 2.673241D-01 + MO Center= -7.3D-16, 5.1D-15, -1.3D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.925603 1 Xe dzz 37 0.879124 1 Xe dyy + 33 -0.316292 1 Xe dzz 31 0.300409 1 Xe dyy + 35 -0.182069 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 2.673241D-01 + MO Center= 8.4D-16, 8.6D-16, 7.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.574140 1 Xe dxz 38 0.658605 1 Xe dyz + 35 -0.625023 1 Xe dxy 30 0.537907 1 Xe dxz + 32 0.225055 1 Xe dyz 29 -0.213579 1 Xe dxy + 24 -0.191905 1 Xe dxz + + Vector 36 Occ=0.000000D+00 E= 2.673241D-01 + MO Center= -5.8D-17, -4.8D-16, 5.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.670930 1 Xe dyz 36 -0.711294 1 Xe dxz + 32 0.570981 1 Xe dyz 30 -0.243060 1 Xe dxz + 26 -0.203705 1 Xe dyz + + Vector 37 Occ=0.000000D+00 E= 1.119920D+00 + MO Center= -1.9D-15, 1.5D-15, 3.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.859349 1 Xe s 34 -2.753382 1 Xe dxx + 37 -2.753382 1 Xe dyy 39 -2.753382 1 Xe dzz + 28 1.500544 1 Xe dxx 31 1.500544 1 Xe dyy + 33 1.500544 1 Xe dzz 5 -1.328545 1 Xe s + 4 1.241317 1 Xe s 2 -0.154111 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 13.1s wall: 13.1s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 8 9 11 + overlap 1.000 1.000 0.901 0.894 0.989 1.000 0.966 0.934 0.966 0.782 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 14 10 11 15 17 18 16 19 20 + overlap 0.652 0.735 0.889 0.585 1.000 0.758 0.752 0.794 0.899 0.916 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 21 23 24 26 26 27 28 29 29 + overlap 0.881 0.949 0.928 1.000 0.654 0.743 0.785 1.000 0.640 0.769 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 33 34 36 35 32 37 38 39 + overlap 0.780 0.847 0.836 0.653 0.930 0.701 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.55E-4 2.57E-4 2.59E-4 5.18E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.93 0.93 0.93 0.93 0.93 0.93 0.19 0.0 0.0 0.0 +dft:xcrho 45 51 55 0.13 0.13 0.14 0.13 0.14 0.14 2.57E-3 0.0 0.0 0.0 +dft:tabcd 45 51 55 0.18 0.19 0.20 0.19 0.19 0.20 3.66E-3 0.0 0.0 0.0 +dft:ebf 45 51 55 4.60E-2 4.95E-2 5.30E-2 4.84E-2 4.96E-2 5.25E-2 9.54E-4 0.0 0.0 0.0 +dft:excf 45 51 55 3.60E-2 3.85E-2 4.10E-2 3.50E-2 3.70E-2 3.90E-2 7.09E-4 0.0 0.0 0.0 +dft:diag 11 11 11 4.00E-3 4.00E-3 4.00E-3 2.79E-3 2.79E-3 2.79E-3 2.54E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.96E-5 4.13E-5 4.46E-5 8.92E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.59E-3 1.60E-3 1.60E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.75E-3 5.00E-3 5.13E-3 5.13E-3 5.13E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.93 0.93 0.93 0.93 0.93 0.93 0.19 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.75E-3 5.00E-3 4.78E-3 4.87E-3 4.91E-3 6.46E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.50E-3 1.10E-2 1.24E-2 1.25E-2 1.25E-2 1.25E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.1 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.30D+02 + with a timing overhead of 1.32D-04s + + + Task times cpu: 1.1s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F T T F 0.000000 1.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -28875,12 +48130,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + RevPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -28892,7 +48148,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -28907,7 +48163,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -28916,17 +48172,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 revPBE (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -28935,129 +48186,140 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 102.2 + Time prior to 1st pass: 102.2 - Time after variat. SCF: 1227.6 - Time prior to 1st pass: 1227.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.6206448430 -7.23D+03 1.55D-02 3.44D+00 1229.8 - d= 0,ls=0.0,diis 2 -7233.6263928136 -5.75D-03 4.98D-03 2.97D-03 1232.1 - d= 0,ls=0.0,diis 3 -7233.6265791599 -1.86D-04 2.17D-03 1.56D-03 1234.3 - d= 0,ls=0.0,diis 4 -7233.6268285450 -2.49D-04 4.67D-05 3.59D-07 1236.6 - d= 0,ls=0.0,diis 5 -7233.6268286033 -5.83D-08 7.10D-06 1.16D-08 1238.8 + d= 0,ls=0.0,diis 1 -7233.6206440735 -7.23D+03 7.74D-03 8.60D-01 102.4 + 7.74D-03 8.60D-01 + d= 0,ls=0.0,diis 2 -7233.6263920529 -5.75D-03 2.49D-03 7.41D-04 102.6 + 2.49D-03 7.41D-04 + d= 0,ls=0.0,diis 3 -7233.6265791878 -1.87D-04 1.08D-03 3.90D-04 102.8 + 1.08D-03 3.90D-04 + d= 0,ls=0.0,diis 4 -7233.6268285437 -2.49D-04 2.33D-05 8.96D-08 103.0 + 2.33D-05 8.96D-08 + d= 0,ls=0.0,diis 5 -7233.6268286017 -5.80D-08 3.54D-06 2.88D-09 103.2 + 3.54D-06 2.88D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7233.626828603289 - One electron energy = -9931.539239702364 - Coulomb energy = 2879.132149099028 - Exchange-Corr. energy = -181.219737999954 + Total DFT energy = -7233.626828601735 + One electron energy = -9931.539231684494 + Coulomb energy = 2879.132140848083 + Exchange-Corr. energy = -181.219737765324 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000034838 - Total iterative time = 11.2s + Total iterative time = 1.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.089185D+00 - MO Center= 1.4D-16, -1.4D-16, 1.6D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.089185D+00 + MO Center= -1.7D-15, -4.2D-16, 7.4D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.172087 1 Xe px 10 0.721780 1 Xe px - 7 -0.211795 1 Xe px 15 -0.164165 1 Xe pz - - Vector 18 Occ=2.000000D+00 E=-5.089185D+00 - MO Center= -1.2D-16, -2.9D-16, -1.5D-16, r^2= 1.9D-01 + 13 0.887291 1 Xe px 15 0.789983 1 Xe pz + 10 0.546400 1 Xe px 12 0.486477 1 Xe pz + 7 -0.160333 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.089185D+00 + MO Center= 8.9D-17, -1.1D-16, -4.0D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.181037 1 Xe py 11 0.727291 1 Xe py - 8 -0.213413 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.294246D+00 - MO Center= -3.1D-16, -4.5D-20, 3.7D-17, r^2= 2.5D-01 + 15 0.867499 1 Xe pz 13 -0.783518 1 Xe px + 12 0.534212 1 Xe pz 10 -0.482496 1 Xe px + 14 -0.216769 1 Xe py 9 -0.156757 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.294246D+00 + MO Center= 1.1D-16, 6.7D-16, 2.8D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.008448 1 Xe dxx 33 -0.828103 1 Xe dzz - 22 -0.404403 1 Xe dxx 27 0.332082 1 Xe dzz - 31 -0.180345 1 Xe dyy - - Vector 20 Occ=2.000000D+00 E=-2.294246D+00 - MO Center= 1.6D-16, 3.2D-16, 9.9D-18, r^2= 2.5D-01 + 33 1.033092 1 Xe dzz 31 -0.777005 1 Xe dyy + 27 -0.414286 1 Xe dzz 25 0.311591 1 Xe dyy + 28 -0.256087 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.294246D+00 + MO Center= 1.4D-16, -2.8D-16, -2.5D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.859006 1 Xe dxy 23 -0.745489 1 Xe dxy - - Vector 21 Occ=2.000000D+00 E=-2.294246D+00 - MO Center= -1.2D-16, -2.5D-18, -1.5D-16, r^2= 2.5D-01 + 29 1.826110 1 Xe dxy 23 -0.732298 1 Xe dxy + 30 0.217832 1 Xe dxz + + Vector 21 Occ=1.000000D+00 E=-2.294246D+00 + MO Center= 1.4D-15, 9.9D-16, -2.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.020172 1 Xe dyy 33 -0.661923 1 Xe dzz - 32 0.518129 1 Xe dyz 25 -0.409104 1 Xe dyy - 28 -0.358249 1 Xe dxx 27 0.265441 1 Xe dzz - 26 -0.207777 1 Xe dyz - - Vector 22 Occ=2.000000D+00 E=-2.294246D+00 - MO Center= 3.7D-17, 7.6D-17, 2.5D-16, r^2= 2.5D-01 + 28 1.018296 1 Xe dxx 31 -0.719069 1 Xe dyy + 22 -0.408352 1 Xe dxx 32 -0.323556 1 Xe dyz + 29 0.301207 1 Xe dxy 33 -0.299227 1 Xe dzz + 25 0.288358 1 Xe dyy + + Vector 22 Occ=1.000000D+00 E=-2.294246D+00 + MO Center= 2.5D-16, 2.4D-16, 7.2D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.757146 1 Xe dyz 26 -0.704642 1 Xe dyz - 30 0.367853 1 Xe dxz 31 -0.286965 1 Xe dyy - 33 0.188094 1 Xe dzz - - Vector 23 Occ=2.000000D+00 E=-2.294246D+00 - MO Center= 8.6D-17, -2.2D-18, -1.7D-16, r^2= 2.5D-01 + 32 1.682083 1 Xe dyz 30 0.717665 1 Xe dxz + 26 -0.674541 1 Xe dyz 24 -0.287795 1 Xe dxz + 28 0.191534 1 Xe dxx 29 -0.156864 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.294246D+00 + MO Center= 1.3D-16, -6.8D-17, -7.3D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.827514 1 Xe dxz 24 -0.732861 1 Xe dxz - 32 -0.346800 1 Xe dyz - - Vector 24 Occ=2.000000D+00 E=-6.631367D-01 - MO Center= 2.5D-16, -1.4D-15, -3.2D-16, r^2= 1.2D+00 + 30 1.707631 1 Xe dxz 32 -0.729214 1 Xe dyz + 24 -0.684786 1 Xe dxz 26 0.292426 1 Xe dyz + 29 -0.164793 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-6.631367D-01 + MO Center= -1.2D-14, 6.4D-15, -8.5D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.698202 1 Xe s 4 0.625425 1 Xe s 6 -0.421568 1 Xe s 3 -0.287621 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.032100D-01 - MO Center= -8.7D-16, -2.1D-15, 6.1D-15, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.032100D-01 + MO Center= 7.6D-15, 1.2D-15, 4.7D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.870004 1 Xe pz 15 0.517872 1 Xe pz - 17 -0.299462 1 Xe py 12 0.234151 1 Xe pz - 21 0.219696 1 Xe pz 16 -0.199652 1 Xe px - 14 -0.178255 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-3.032100D-01 - MO Center= 1.1D-16, -7.7D-15, -4.9D-15, r^2= 1.7D+00 + 16 0.765525 1 Xe px 18 0.533302 1 Xe pz + 13 0.455681 1 Xe px 15 0.317450 1 Xe pz + 10 0.206031 1 Xe px 19 0.193312 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.032100D-01 + MO Center= -4.3D-15, 3.7D-15, -2.6D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.912825 1 Xe px 13 0.543362 1 Xe px - 10 0.245676 1 Xe px 19 0.230509 1 Xe px - 18 0.225745 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-3.032100D-01 - MO Center= 2.8D-15, -2.0D-15, -1.8D-15, r^2= 1.7D+00 + 18 0.775836 1 Xe pz 16 -0.528209 1 Xe px + 15 0.461818 1 Xe pz 13 -0.314418 1 Xe px + 12 0.208806 1 Xe pz 21 0.195916 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.032100D-01 + MO Center= -1.5D-14, 1.4D-14, -1.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.891366 1 Xe py 14 0.530588 1 Xe py - 18 0.280317 1 Xe pz 11 0.239900 1 Xe py - 20 0.225090 1 Xe py 15 0.166859 1 Xe pz - + 17 0.930011 1 Xe py 14 0.553592 1 Xe py + 11 0.250301 1 Xe py 20 0.234849 1 Xe py + Vector 28 Occ=0.000000D+00 E= 1.537581D-01 - MO Center= -1.9D-12, -4.3D-13, 2.5D-13, r^2= 4.2D+00 + MO Center= -4.1D-13, 1.0D-13, 3.1D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.898105 1 Xe s 5 1.752258 1 Xe s @@ -29065,99 +48327,407 @@ set dft:direct F 39 -1.205062 1 Xe dzz 4 0.724562 1 Xe s 28 0.649148 1 Xe dxx 31 0.649148 1 Xe dyy 33 0.649148 1 Xe dzz 3 -0.388889 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 1.897801D-01 - MO Center= 1.8D-12, 5.0D-13, -3.6D-13, r^2= 5.0D+00 + MO Center= 7.3D-14, -1.8D-14, 1.5D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.264234 1 Xe px 16 -1.149078 1 Xe px - 13 -0.463721 1 Xe px 20 0.327935 1 Xe py - 17 -0.298064 1 Xe py 21 -0.295470 1 Xe pz - 18 0.268556 1 Xe pz 10 -0.198767 1 Xe px - + 21 1.197475 1 Xe pz 18 -1.088400 1 Xe pz + 19 0.578511 1 Xe px 16 -0.525815 1 Xe px + 15 -0.439234 1 Xe pz 13 -0.212198 1 Xe px + 12 -0.188271 1 Xe pz 20 -0.156558 1 Xe py + Vector 30 Occ=0.000000D+00 E= 1.897801D-01 - MO Center= 4.6D-14, -2.4D-15, 1.6D-13, r^2= 5.0D+00 + MO Center= -1.1D-14, -4.1D-14, -4.2D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.303199 1 Xe pz 18 -1.184493 1 Xe pz - 15 -0.478013 1 Xe pz 19 0.307673 1 Xe px - 16 -0.279648 1 Xe px 12 -0.204893 1 Xe pz - + 20 1.320752 1 Xe py 17 -1.200448 1 Xe py + 14 -0.484452 1 Xe py 19 0.208777 1 Xe px + 11 -0.207653 1 Xe py 16 -0.189760 1 Xe px + Vector 31 Occ=0.000000D+00 E= 1.897801D-01 - MO Center= 1.1D-14, -4.0D-14, -5.4D-15, r^2= 5.0D+00 + MO Center= 3.4D-13, -4.9D-14, -1.7D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.298248 1 Xe py 17 -1.179994 1 Xe py - 14 -0.476197 1 Xe py 19 -0.316514 1 Xe px - 16 0.287684 1 Xe px 11 -0.204114 1 Xe py - + 19 1.189483 1 Xe px 16 -1.081136 1 Xe px + 21 -0.595002 1 Xe pz 18 0.540805 1 Xe pz + 13 -0.436302 1 Xe px 15 0.218247 1 Xe pz + 10 -0.187014 1 Xe px 20 -0.155674 1 Xe py + Vector 32 Occ=0.000000D+00 E= 2.674803D-01 - MO Center= -2.1D-15, -1.0D-16, 2.8D-15, r^2= 1.9D+00 + MO Center= -1.1D-15, 2.3D-16, -3.1D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.955246 1 Xe dzz 34 -0.790275 1 Xe dxx - 33 0.326287 1 Xe dzz 28 -0.269937 1 Xe dxx - 38 -0.263463 1 Xe dyz 35 -0.256238 1 Xe dxy - 36 0.201699 1 Xe dxz 37 -0.164971 1 Xe dyy - + 39 -0.913578 1 Xe dzz 34 0.879786 1 Xe dxx + 33 -0.312054 1 Xe dzz 28 0.300512 1 Xe dxx + 35 -0.290014 1 Xe dxy + Vector 33 Occ=0.000000D+00 E= 2.674803D-01 - MO Center= -7.4D-16, 3.4D-15, 3.8D-15, r^2= 1.9D+00 + MO Center= 8.1D-15, -2.1D-14, -5.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.031301 1 Xe dyy 34 -0.633190 1 Xe dxx - 39 -0.398111 1 Xe dzz 31 0.352265 1 Xe dyy - 28 -0.216281 1 Xe dxx - + 37 1.034289 1 Xe dyy 34 -0.569712 1 Xe dxx + 39 -0.464577 1 Xe dzz 31 0.353286 1 Xe dyy + 35 -0.287305 1 Xe dxy 28 -0.194598 1 Xe dxx + 33 -0.158687 1 Xe dzz + Vector 34 Occ=0.000000D+00 E= 2.674803D-01 - MO Center= -6.1D-15, 2.4D-14, -3.9D-14, r^2= 1.9D+00 + MO Center= 1.5D-14, 3.2D-15, 8.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.490869 1 Xe dxz 35 -0.904411 1 Xe dxy - 30 0.509242 1 Xe dxz 38 0.423145 1 Xe dyz - 29 -0.308923 1 Xe dxy 24 -0.181646 1 Xe dxz - 34 0.167409 1 Xe dxx - + 35 1.769498 1 Xe dxy 29 0.604414 1 Xe dxy + 39 -0.225181 1 Xe dzz 23 -0.215594 1 Xe dxy + 37 0.173112 1 Xe dyy + Vector 35 Occ=0.000000D+00 E= 2.674803D-01 - MO Center= -4.4D-15, -4.5D-14, -2.4D-14, r^2= 1.9D+00 + MO Center= 1.4D-15, -2.4D-15, -1.8D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.463734 1 Xe dxy 36 1.004962 1 Xe dxz - 29 0.499973 1 Xe dxy 38 -0.387502 1 Xe dyz - 30 0.343269 1 Xe dxz 23 -0.178340 1 Xe dxy - + 38 1.597136 1 Xe dyz 36 -0.864369 1 Xe dxz + 32 0.545540 1 Xe dyz 30 -0.295246 1 Xe dxz + 26 -0.194594 1 Xe dyz + Vector 36 Occ=0.000000D+00 E= 2.674803D-01 - MO Center= 8.1D-16, 1.8D-15, 4.1D-15, r^2= 1.9D+00 + MO Center= 1.2D-15, 5.6D-16, 4.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.699456 1 Xe dyz 32 0.580489 1 Xe dyz - 35 0.508289 1 Xe dxy 34 -0.218001 1 Xe dxx - 26 -0.207060 1 Xe dyz 29 0.173618 1 Xe dxy - + 36 1.598568 1 Xe dxz 38 0.864176 1 Xe dyz + 30 0.546029 1 Xe dxz 32 0.295180 1 Xe dyz + 24 -0.194768 1 Xe dxz + Vector 37 Occ=0.000000D+00 E= 1.122242D+00 - MO Center= 8.2D-15, 1.7D-15, -1.8D-15, r^2= 2.8D+00 + MO Center= 8.9D-16, 1.6D-17, -6.4D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.862328 1 Xe s 34 -2.754184 1 Xe dxx 37 -2.754184 1 Xe dyy 39 -2.754184 1 Xe dzz 28 1.502238 1 Xe dxx 31 1.502238 1 Xe dyy 33 1.502238 1 Xe dzz 5 -1.330270 1 Xe s - 4 1.243371 1 Xe s 2 -0.154193 1 Xe s + 4 1.243370 1 Xe s 2 -0.154193 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.089185D+00 + MO Center= -7.0D-17, 5.2D-16, -2.3D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.854431 1 Xe py 15 0.825268 1 Xe pz + 11 0.526165 1 Xe py 12 0.508206 1 Xe pz + 8 -0.154395 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.089185D+00 + MO Center= 5.1D-16, 3.7D-16, -3.4D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.173739 1 Xe px 10 0.722797 1 Xe px + 7 -0.212094 1 Xe px 15 -0.164766 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.294246D+00 + MO Center= -1.1D-16, -2.2D-16, 3.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.044536 1 Xe dzz 31 -0.695904 1 Xe dyy + 27 -0.418875 1 Xe dzz 28 -0.348631 1 Xe dxx + 25 0.279068 1 Xe dyy 29 -0.212795 1 Xe dxy + 30 -0.205364 1 Xe dxz + + Vector 20 Occ=1.000000D+00 E=-2.294246D+00 + MO Center= 1.9D-16, -2.1D-16, -2.3D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.833647 1 Xe dxy 23 -0.735320 1 Xe dxy + 30 0.218011 1 Xe dxz + + Vector 21 Occ=1.000000D+00 E=-2.294246D+00 + MO Center= -5.2D-17, -2.7D-16, -4.7D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.008130 1 Xe dxx 31 -0.808095 1 Xe dyy + 22 -0.404275 1 Xe dxx 25 0.324058 1 Xe dyy + 32 -0.210876 1 Xe dyz 33 -0.200035 1 Xe dzz + + Vector 22 Occ=1.000000D+00 E=-2.294246D+00 + MO Center= 5.5D-17, -3.0D-16, 3.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.839922 1 Xe dyz 26 -0.737837 1 Xe dyz + 30 -0.224514 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.294246D+00 + MO Center= 2.9D-16, 4.0D-17, 2.2D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.827291 1 Xe dxz 24 -0.732771 1 Xe dxz + 29 -0.227005 1 Xe dxy 32 0.220016 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-6.631367D-01 + MO Center= -1.1D-14, 4.7D-15, -5.7D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.698202 1 Xe s 4 0.625425 1 Xe s + 6 -0.421568 1 Xe s 3 -0.287621 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.032100D-01 + MO Center= -3.9D-15, 4.9D-15, 1.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.643695 1 Xe pz 17 0.609195 1 Xe py + 15 -0.383161 1 Xe pz 14 0.362625 1 Xe py + 16 -0.317778 1 Xe px 13 -0.189158 1 Xe px + 12 -0.173242 1 Xe pz 11 0.163957 1 Xe py + 21 -0.162548 1 Xe pz 20 0.153836 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.032100D-01 + MO Center= -1.2D-14, 1.2D-14, -8.1D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.714957 1 Xe py 18 0.506590 1 Xe pz + 14 0.425580 1 Xe py 16 0.344451 1 Xe px + 15 0.301549 1 Xe pz 13 0.205035 1 Xe px + 11 0.192422 1 Xe py 20 0.180543 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.032100D-01 + MO Center= -3.4D-15, 3.9D-15, -4.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.816587 1 Xe px 13 0.486076 1 Xe px + 18 -0.464185 1 Xe pz 15 -0.276307 1 Xe pz + 10 0.219774 1 Xe px 19 0.206207 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.537581D-01 + MO Center= -8.1D-14, 6.2D-14, -6.0D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.898105 1 Xe s 5 1.752258 1 Xe s + 34 -1.205062 1 Xe dxx 37 -1.205062 1 Xe dyy + 39 -1.205062 1 Xe dzz 4 0.724562 1 Xe s + 28 0.649148 1 Xe dxx 31 0.649148 1 Xe dyy + 33 0.649148 1 Xe dzz 3 -0.388889 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.897801D-01 + MO Center= -8.4D-15, -7.5D-15, 7.3D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.318779 1 Xe pz 18 -1.198655 1 Xe pz + 15 -0.483728 1 Xe pz 12 -0.207342 1 Xe pz + 19 -0.164981 1 Xe px 20 -0.163506 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 1.897801D-01 + MO Center= 7.6D-14, 1.5D-14, 6.2D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.294842 1 Xe px 16 -1.176898 1 Xe px + 13 -0.474948 1 Xe px 20 0.279053 1 Xe py + 17 -0.253635 1 Xe py 10 -0.203579 1 Xe px + 21 0.196584 1 Xe pz 18 -0.178677 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 1.897801D-01 + MO Center= 9.4D-15, -7.4D-14, -8.3D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.299433 1 Xe py 17 -1.181071 1 Xe py + 14 -0.476632 1 Xe py 19 -0.298827 1 Xe px + 16 0.271607 1 Xe px 11 -0.204301 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.674803D-01 + MO Center= -1.4D-14, -2.5D-15, 4.2D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.994069 1 Xe dzz 34 -0.727144 1 Xe dxx + 38 0.350043 1 Xe dyz 33 0.339548 1 Xe dzz + 37 -0.266924 1 Xe dyy 28 -0.248373 1 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 2.674803D-01 + MO Center= -9.1D-16, -4.4D-16, 1.7D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.769580 1 Xe dyz 32 0.604442 1 Xe dyz + 26 -0.215604 1 Xe dyz 35 -0.191313 1 Xe dxy + 39 -0.183415 1 Xe dzz 34 0.176808 1 Xe dxx + + Vector 34 Occ=0.000000D+00 E= 2.674803D-01 + MO Center= 3.0D-14, -2.1D-14, -9.6D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.003928 1 Xe dyy 34 -0.730464 1 Xe dxx + 31 0.342915 1 Xe dyy 39 -0.273464 1 Xe dzz + 35 -0.261012 1 Xe dxy 28 -0.249507 1 Xe dxx + + Vector 35 Occ=0.000000D+00 E= 2.674803D-01 + MO Center= 1.3D-14, 2.1D-15, 1.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.750941 1 Xe dxy 29 0.598075 1 Xe dxy + 36 -0.366236 1 Xe dxz 23 -0.213333 1 Xe dxy + 38 0.211836 1 Xe dyz + + Vector 36 Occ=0.000000D+00 E= 2.674803D-01 + MO Center= 7.0D-15, 2.7D-16, 2.1D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.777000 1 Xe dxz 30 0.606976 1 Xe dxz + 35 0.365675 1 Xe dxy 24 -0.216508 1 Xe dxz + + Vector 37 Occ=0.000000D+00 E= 1.122242D+00 + MO Center= -5.3D-16, 1.6D-16, -1.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.862328 1 Xe s 34 -2.754184 1 Xe dxx + 37 -2.754184 1 Xe dyy 39 -2.754184 1 Xe dzz + 28 1.502238 1 Xe dxx 31 1.502238 1 Xe dyy + 33 1.502238 1 Xe dzz 5 -1.330270 1 Xe s + 4 1.243370 1 Xe s 2 -0.154193 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 13.1s wall: 13.1s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 11 + overlap 1.000 1.000 0.772 0.947 0.825 1.000 0.744 0.972 0.767 0.800 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 13 10 10 15 17 18 18 19 20 + overlap 0.839 0.724 0.575 0.780 1.000 0.814 0.642 0.766 0.973 0.979 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 27 26 28 29 31 + overlap 0.988 0.857 0.856 1.000 0.749 0.898 0.813 1.000 0.842 0.927 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 34 35 33 36 37 38 39 + overlap 0.769 0.944 0.980 0.963 0.840 0.844 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.70E-4 2.73E-4 2.75E-4 5.50E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.93 0.94 0.94 0.94 0.94 0.94 0.19 0.0 0.0 0.0 +dft:xcrho 50 52 55 0.14 0.14 0.14 0.13 0.14 0.14 2.63E-3 0.0 0.0 0.0 +dft:tabcd 50 52 55 0.19 0.20 0.21 0.19 0.20 0.20 3.71E-3 0.0 0.0 0.0 +dft:ebf 50 52 55 4.80E-2 4.90E-2 5.10E-2 4.87E-2 4.97E-2 5.15E-2 9.37E-4 0.0 0.0 0.0 +dft:excf 50 52 55 3.20E-2 3.55E-2 3.80E-2 3.44E-2 3.61E-2 3.79E-2 6.89E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 3.00E-3 4.00E-3 2.80E-3 2.81E-3 2.81E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.10E-5 4.30E-5 4.63E-5 9.25E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.60E-3 1.60E-3 1.60E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.75E-3 5.00E-3 5.10E-3 5.10E-3 5.10E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.94 0.94 0.94 0.94 0.94 0.94 0.19 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.75E-3 5.00E-3 4.77E-3 4.85E-3 4.88E-3 6.43E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.00E-2 1.20E-2 1.20E-2 1.21E-2 1.21E-2 1.21E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 2.00D-04s + + + Task times cpu: 1.2s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F T T F 0.000000 1.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -29175,12 +48745,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + RPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -29192,7 +48763,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -29207,7 +48778,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -29216,17 +48787,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 RPBE (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -29235,124 +48801,145 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 103.4 + Time prior to 1st pass: 103.4 - Time after variat. SCF: 1240.7 - Time prior to 1st pass: 1240.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.7088092277 -7.23D+03 1.52D-02 3.29D+00 1243.0 - d= 0,ls=0.0,diis 2 -7233.7143890236 -5.58D-03 4.81D-03 2.74D-03 1245.2 - d= 0,ls=0.0,diis 3 -7233.7145501106 -1.61D-04 2.12D-03 1.46D-03 1247.5 - d= 0,ls=0.0,diis 4 -7233.7147868714 -2.37D-04 4.15D-05 2.96D-07 1249.7 - d= 0,ls=0.0,diis 5 -7233.7147869104 -3.90D-08 7.14D-06 1.16D-08 1252.0 + d= 0,ls=0.0,diis 1 -7233.7088086089 -7.23D+03 7.62D-03 8.22D-01 103.6 + 7.62D-03 8.22D-01 + d= 0,ls=0.0,diis 2 -7233.7143884050 -5.58D-03 2.40D-03 6.86D-04 103.8 + 2.40D-03 6.86D-04 + d= 0,ls=0.0,diis 3 -7233.7145501316 -1.62D-04 1.06D-03 3.66D-04 104.0 + 1.06D-03 3.66D-04 + d= 0,ls=0.0,diis 4 -7233.7147868701 -2.37D-04 2.07D-05 7.39D-08 104.2 + 2.07D-05 7.39D-08 + d= 0,ls=0.0,diis 5 -7233.7147869089 -3.88D-08 3.56D-06 2.87D-09 104.3 + 3.56D-06 2.87D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7233.714786910382 - One electron energy = -9931.475807425893 - Coulomb energy = 2879.067589804869 - Exchange-Corr. energy = -181.306569289357 + Total DFT energy = -7233.714786908901 + One electron energy = -9931.475800701475 + Coulomb energy = 2879.067582885414 + Exchange-Corr. energy = -181.306569092840 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000035198 - Total iterative time = 11.3s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.090676D+00 - MO Center= -3.1D-16, -9.2D-17, 3.1D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.090676D+00 + MO Center= 2.6D-16, -4.0D-16, -2.2D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.153451 1 Xe px 10 0.710257 1 Xe px - 14 0.284451 1 Xe py 7 -0.208410 1 Xe px - 11 0.175155 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-5.090676D+00 - MO Center= -3.5D-16, 1.9D-16, 3.8D-16, r^2= 1.9D-01 + 15 1.082654 1 Xe pz 12 0.666662 1 Xe pz + 13 -0.382922 1 Xe px 14 0.307964 1 Xe py + 10 -0.235791 1 Xe px 9 -0.195618 1 Xe pz + 11 0.189634 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.090676D+00 + MO Center= 4.8D-16, 4.2D-17, -3.6D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.172486 1 Xe pz 12 0.721978 1 Xe pz - 9 -0.211849 1 Xe pz 14 0.197195 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.295252D+00 - MO Center= 8.1D-18, 3.2D-16, 3.0D-18, r^2= 2.5D-01 + 13 1.099954 1 Xe px 10 0.677314 1 Xe px + 14 0.345118 1 Xe py 15 0.290871 1 Xe pz + 11 0.212512 1 Xe py 7 -0.198744 1 Xe px + 12 0.179109 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.295252D+00 + MO Center= -2.9D-16, 1.8D-16, -1.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.865119 1 Xe dxy 23 -0.747895 1 Xe dxy - - Vector 20 Occ=2.000000D+00 E=-2.295252D+00 - MO Center= 3.0D-18, 1.5D-16, 3.1D-17, r^2= 2.5D-01 + 33 0.933685 1 Xe dzz 29 0.816695 1 Xe dxy + 28 -0.682727 1 Xe dxx 27 -0.374399 1 Xe dzz + 23 -0.327487 1 Xe dxy 22 0.273767 1 Xe dxx + 31 -0.250958 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.295252D+00 + MO Center= -5.0D-16, -1.3D-16, -3.0D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.862327 1 Xe dyz 26 -0.746775 1 Xe dyz - - Vector 21 Occ=2.000000D+00 E=-2.295252D+00 - MO Center= 1.6D-16, -3.3D-19, 8.4D-17, r^2= 2.5D-01 + 29 1.160689 1 Xe dxy 28 0.779311 1 Xe dxx + 31 -0.666800 1 Xe dyy 23 -0.465425 1 Xe dxy + 22 -0.312496 1 Xe dxx 25 0.267380 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.295252D+00 + MO Center= 3.7D-17, -5.8D-16, 7.9D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.862846 1 Xe dxz 24 -0.746983 1 Xe dxz - - Vector 22 Occ=2.000000D+00 E=-2.295252D+00 - MO Center= -2.2D-16, -3.5D-16, 6.3D-17, r^2= 2.5D-01 + 29 1.204567 1 Xe dxy 31 0.802227 1 Xe dyy + 33 -0.510191 1 Xe dzz 23 -0.483020 1 Xe dxy + 25 -0.321685 1 Xe dyy 28 -0.292036 1 Xe dxx + 27 0.204582 1 Xe dzz 30 0.167539 1 Xe dxz + 32 0.161858 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.295252D+00 + MO Center= -5.2D-17, -5.9D-18, -3.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.008846 1 Xe dxx 31 -0.831019 1 Xe dyy - 22 -0.404538 1 Xe dxx 25 0.333231 1 Xe dyy - 33 -0.177827 1 Xe dzz - - Vector 23 Occ=2.000000D+00 E=-2.295252D+00 - MO Center= -3.7D-17, -1.5D-16, -8.1D-17, r^2= 2.5D-01 + 30 1.609424 1 Xe dxz 32 0.911223 1 Xe dyz + 24 -0.645363 1 Xe dxz 26 -0.365392 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.295252D+00 + MO Center= -1.2D-16, 1.6D-16, 1.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.062548 1 Xe dzz 31 -0.685361 1 Xe dyy - 27 -0.426071 1 Xe dzz 28 -0.377187 1 Xe dxx - 25 0.274823 1 Xe dyy 22 0.151248 1 Xe dxx - - Vector 24 Occ=2.000000D+00 E=-6.632718D-01 - MO Center= 1.7D-15, 4.6D-16, -2.0D-15, r^2= 1.2D+00 + 32 1.615139 1 Xe dyz 30 -0.928233 1 Xe dxz + 26 -0.647655 1 Xe dyz 24 0.372213 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-6.632718D-01 + MO Center= -1.3D-15, 2.5D-15, -2.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.699371 1 Xe s 4 0.622973 1 Xe s 6 -0.420606 1 Xe s 3 -0.287486 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.034420D-01 - MO Center= 1.7D-15, 5.7D-16, -7.2D-16, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.034419D-01 + MO Center= -1.6D-15, -1.2D-15, -3.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.912520 1 Xe pz 15 0.543300 1 Xe pz - 12 0.245633 1 Xe pz 21 0.231890 1 Xe pz - 17 0.186355 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-3.034420D-01 - MO Center= -1.3D-15, 6.4D-15, -4.7D-15, r^2= 1.7D+00 + 17 0.883437 1 Xe py 14 0.525985 1 Xe py + 18 0.247005 1 Xe pz 11 0.237804 1 Xe py + 20 0.224500 1 Xe py 16 -0.207076 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.034419D-01 + MO Center= -4.6D-17, 4.1D-16, 3.8D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.926360 1 Xe px 13 0.551540 1 Xe px - 10 0.249358 1 Xe px 19 0.235407 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-3.034420D-01 - MO Center= -4.6D-14, 1.3D-14, 4.9D-15, r^2= 1.7D+00 + 18 0.785428 1 Xe pz 16 0.507261 1 Xe px + 15 0.467632 1 Xe pz 13 0.302015 1 Xe px + 12 0.211422 1 Xe pz 21 0.199594 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.034419D-01 + MO Center= 5.7D-15, -6.9D-15, 6.9D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.919134 1 Xe py 14 0.547238 1 Xe py - 11 0.247413 1 Xe py 20 0.233571 1 Xe py - 18 -0.173970 1 Xe pz - + 16 0.764302 1 Xe px 13 0.455054 1 Xe px + 18 -0.454361 1 Xe pz 17 0.306188 1 Xe py + 15 -0.270519 1 Xe pz 10 0.205736 1 Xe px + 19 0.194225 1 Xe px 14 0.182299 1 Xe py + Vector 28 Occ=0.000000D+00 E= 1.522524D-01 - MO Center= 9.4D-14, 1.1D-13, -1.3D-13, r^2= 4.2D+00 + MO Center= -1.5D-13, 1.6D-13, -5.4D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.921142 1 Xe s 5 1.743985 1 Xe s @@ -29360,81 +48947,79 @@ set dft:direct F 39 -1.216238 1 Xe dzz 4 0.737337 1 Xe s 28 0.659154 1 Xe dxx 31 0.659154 1 Xe dyy 33 0.659154 1 Xe dzz 3 -0.388802 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 1.862008D-01 - MO Center= 2.9D-14, -5.7D-15, 1.6D-14, r^2= 5.0D+00 + MO Center= 9.8D-14, -1.6D-13, 1.1D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.950475 1 Xe pz 19 0.941618 1 Xe px - 18 -0.864649 1 Xe pz 16 -0.856591 1 Xe px - 15 -0.349009 1 Xe pz 13 -0.345757 1 Xe px - + 20 -1.001867 1 Xe py 17 0.911399 1 Xe py + 21 0.631050 1 Xe pz 19 0.624970 1 Xe px + 18 -0.574067 1 Xe pz 16 -0.568536 1 Xe px + 14 0.367880 1 Xe py 15 -0.231718 1 Xe pz + 13 -0.229485 1 Xe px 11 0.157679 1 Xe py + Vector 30 Occ=0.000000D+00 E= 1.862008D-01 - MO Center= -1.3D-13, 6.3D-16, 1.3D-13, r^2= 5.0D+00 + MO Center= 2.2D-14, -2.1D-14, -4.9D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.936293 1 Xe px 21 0.937650 1 Xe pz - 16 0.851747 1 Xe px 18 -0.852982 1 Xe pz - 13 0.343801 1 Xe px 15 -0.344300 1 Xe pz - 20 0.191613 1 Xe py 17 -0.174310 1 Xe py - + 21 -1.165492 1 Xe pz 18 1.060250 1 Xe pz + 19 0.512069 1 Xe px 16 -0.465830 1 Xe px + 15 0.427962 1 Xe pz 20 -0.414683 1 Xe py + 17 0.377237 1 Xe py 13 -0.188029 1 Xe px + 12 0.183432 1 Xe pz 14 0.152269 1 Xe py + Vector 31 Occ=0.000000D+00 E= 1.862008D-01 - MO Center= -2.3D-14, -1.2D-13, 9.0D-15, r^2= 5.0D+00 + MO Center= 2.6D-14, 1.7D-14, 3.0D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.324135 1 Xe py 17 1.204567 1 Xe py - 14 0.486214 1 Xe py 11 0.208400 1 Xe py - 19 -0.171052 1 Xe px 16 0.155606 1 Xe px - + 19 -1.067589 1 Xe px 16 0.971187 1 Xe px + 20 -0.785398 1 Xe py 17 0.714478 1 Xe py + 13 0.392013 1 Xe px 14 0.288394 1 Xe py + 21 -0.189609 1 Xe pz 18 0.172488 1 Xe pz + 10 0.168023 1 Xe px + Vector 32 Occ=0.000000D+00 E= 2.674085D-01 - MO Center= 3.2D-16, 5.1D-15, 4.5D-15, r^2= 1.9D+00 + MO Center= -9.5D-16, -3.3D-17, -1.2D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.186873 1 Xe dyz 39 0.749872 1 Xe dzz - 34 -0.586221 1 Xe dxx 32 0.405280 1 Xe dyz - 33 0.256058 1 Xe dzz 28 -0.200176 1 Xe dxx - 37 -0.163651 1 Xe dyy - + 36 1.742742 1 Xe dxz 30 0.595092 1 Xe dxz + 35 0.504610 1 Xe dxy 24 -0.212249 1 Xe dxz + 29 0.172309 1 Xe dxy + Vector 33 Occ=0.000000D+00 E= 2.674085D-01 - MO Center= 4.0D-16, -8.7D-15, 8.4D-15, r^2= 1.9D+00 + MO Center= -3.0D-16, 3.1D-16, -9.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.266684 1 Xe dyz 34 0.713300 1 Xe dxx - 39 -0.479601 1 Xe dzz 32 0.432533 1 Xe dyz - 35 0.325025 1 Xe dxy 28 0.243570 1 Xe dxx - 37 -0.233698 1 Xe dyy 33 -0.163769 1 Xe dzz - 26 -0.154270 1 Xe dyz - + 39 -0.921809 1 Xe dzz 37 0.891530 1 Xe dyy + 33 -0.314769 1 Xe dzz 31 0.304430 1 Xe dyy + Vector 34 Occ=0.000000D+00 E= 2.674085D-01 - MO Center= 1.4D-14, 2.8D-17, -7.7D-16, r^2= 1.9D+00 + MO Center= -6.0D-15, 1.3D-16, -1.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.395963 1 Xe dxy 36 1.122912 1 Xe dxz - 29 0.476678 1 Xe dxy 30 0.383439 1 Xe dxz - 38 -0.214868 1 Xe dyz 23 -0.170015 1 Xe dxy - + 34 1.024698 1 Xe dxx 37 -0.546249 1 Xe dyy + 39 -0.478448 1 Xe dzz 35 0.378160 1 Xe dxy + 28 0.349902 1 Xe dxx 31 -0.186527 1 Xe dyy + 33 -0.163375 1 Xe dzz + Vector 35 Occ=0.000000D+00 E= 2.674085D-01 - MO Center= 2.7D-14, 2.6D-14, 2.8D-16, r^2= 1.9D+00 + MO Center= 8.3D-15, 2.6D-15, -2.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.189469 1 Xe dxz 35 -0.929838 1 Xe dxy - 37 -0.554354 1 Xe dyy 30 0.406166 1 Xe dxz - 34 0.350130 1 Xe dxx 29 -0.317510 1 Xe dxy - 38 -0.285664 1 Xe dyz 39 0.204224 1 Xe dzz - 31 -0.189294 1 Xe dyy - + 35 1.670278 1 Xe dxy 29 0.570348 1 Xe dxy + 36 -0.491672 1 Xe dxz 38 -0.349909 1 Xe dyz + 34 -0.218958 1 Xe dxx 23 -0.203424 1 Xe dxy + 30 -0.167890 1 Xe dxz + Vector 36 Occ=0.000000D+00 E= 2.674085D-01 - MO Center= 3.0D-14, -2.3D-14, -3.1D-14, r^2= 1.9D+00 + MO Center= 3.0D-16, 4.4D-15, 3.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.843213 1 Xe dyy 36 0.776671 1 Xe dxz - 35 -0.610910 1 Xe dxy 39 -0.510316 1 Xe dzz - 38 0.404129 1 Xe dyz 34 -0.332897 1 Xe dxx - 31 0.287931 1 Xe dyy 30 0.265209 1 Xe dxz - 29 -0.208607 1 Xe dxy 33 -0.174257 1 Xe dzz - + 38 1.781338 1 Xe dyz 32 0.608271 1 Xe dyz + 35 0.332137 1 Xe dxy 26 -0.216950 1 Xe dyz + Vector 37 Occ=0.000000D+00 E= 1.119668D+00 - MO Center= -1.1D-15, -2.1D-15, 3.1D-16, r^2= 2.8D+00 + MO Center= 6.4D-16, 3.6D-16, -3.7D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.846281 1 Xe s 34 -2.750790 1 Xe dxx @@ -29442,22 +49027,340 @@ set dft:direct F 28 1.503097 1 Xe dxx 31 1.503097 1 Xe dyy 33 1.503097 1 Xe dzz 5 -1.338940 1 Xe s 4 1.246575 1 Xe s 2 -0.154075 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.090676D+00 + MO Center= 2.3D-16, -4.8D-16, 2.0D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.824791 1 Xe pz 14 0.780193 1 Xe py + 12 -0.507879 1 Xe pz 11 0.480417 1 Xe py + 13 -0.353028 1 Xe px 10 -0.217383 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.090676D+00 + MO Center= -1.5D-16, 1.8D-16, -2.2D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.131770 1 Xe px 10 0.696906 1 Xe px + 15 -0.320345 1 Xe pz 7 -0.204492 1 Xe px + 12 -0.197258 1 Xe pz 14 0.173455 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.295252D+00 + MO Center= 3.1D-16, -2.3D-17, -1.6D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.960021 1 Xe dzz 28 0.880815 1 Xe dxx + 27 0.384959 1 Xe dzz 22 -0.353198 1 Xe dxx + 29 -0.264021 1 Xe dxy + + Vector 20 Occ=1.000000D+00 E=-2.295252D+00 + MO Center= 5.4D-16, 9.6D-16, -4.3D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.529857 1 Xe dxy 23 -0.613458 1 Xe dxy + 31 0.559023 1 Xe dyy 33 -0.348847 1 Xe dzz + 30 0.343954 1 Xe dxz 32 0.260826 1 Xe dyz + 25 -0.224163 1 Xe dyy 28 -0.210175 1 Xe dxx + + Vector 21 Occ=1.000000D+00 E=-2.295252D+00 + MO Center= 3.0D-16, -1.5D-16, 7.6D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.975149 1 Xe dxy 31 -0.906187 1 Xe dyy + 28 0.580482 1 Xe dxx 23 -0.391025 1 Xe dxy + 25 0.363372 1 Xe dyy 33 0.325705 1 Xe dzz + 22 -0.232768 1 Xe dxx + + Vector 22 Occ=1.000000D+00 E=-2.295252D+00 + MO Center= 1.6D-16, -1.9D-16, 1.7D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.567470 1 Xe dyz 30 -1.008126 1 Xe dxz + 26 -0.628540 1 Xe dyz 24 0.404249 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.295252D+00 + MO Center= -7.3D-16, -3.0D-16, -1.1D-15, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.531696 1 Xe dxz 32 0.975116 1 Xe dyz + 24 -0.614195 1 Xe dxz 26 -0.391012 1 Xe dyz + 29 -0.346295 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-6.632718D-01 + MO Center= -1.5D-15, 1.3D-15, -1.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.699371 1 Xe s 4 0.622973 1 Xe s + 6 -0.420606 1 Xe s 3 -0.287486 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.034419D-01 + MO Center= 1.7D-15, -8.1D-16, 2.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.725239 1 Xe pz 17 -0.589097 1 Xe py + 15 0.431796 1 Xe pz 14 -0.350739 1 Xe py + 12 0.195220 1 Xe pz 21 0.184298 1 Xe pz + 11 -0.158574 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.034419D-01 + MO Center= -5.1D-15, 8.4D-16, 1.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.645725 1 Xe px 18 -0.485673 1 Xe pz + 17 -0.481159 1 Xe py 13 0.384454 1 Xe px + 15 -0.289162 1 Xe pz 14 -0.286474 1 Xe py + 10 0.173817 1 Xe px 19 0.164092 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.034419D-01 + MO Center= -3.5D-15, -3.6D-15, -1.2D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.675312 1 Xe px 17 0.552995 1 Xe py + 13 0.402070 1 Xe px 18 0.350003 1 Xe pz + 14 0.329245 1 Xe py 15 0.208386 1 Xe pz + 10 0.181781 1 Xe px 19 0.171611 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.522524D-01 + MO Center= -2.2D-14, 2.7D-14, -7.7D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.921142 1 Xe s 5 1.743985 1 Xe s + 34 -1.216238 1 Xe dxx 37 -1.216238 1 Xe dyy + 39 -1.216238 1 Xe dzz 4 0.737337 1 Xe s + 28 0.659154 1 Xe dxx 31 0.659154 1 Xe dyy + 33 0.659154 1 Xe dzz 3 -0.388802 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.862008D-01 + MO Center= -1.8D-14, 1.6D-14, 3.3D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.053388 1 Xe pz 18 0.958269 1 Xe pz + 19 0.636251 1 Xe px 16 -0.578798 1 Xe px + 20 -0.527358 1 Xe py 17 0.479739 1 Xe py + 15 0.386798 1 Xe pz 13 -0.233627 1 Xe px + 14 0.193643 1 Xe py 12 0.165788 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.862008D-01 + MO Center= 4.6D-14, -3.6D-14, 4.7D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.829819 1 Xe px 21 -0.826186 1 Xe pz + 16 0.754887 1 Xe px 18 0.751583 1 Xe pz + 20 0.649127 1 Xe py 17 -0.590511 1 Xe py + 13 0.304705 1 Xe px 15 0.303371 1 Xe pz + 14 -0.238355 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 1.862008D-01 + MO Center= -5.6D-15, -1.2D-14, -1.9D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.045503 1 Xe py 17 0.951095 1 Xe py + 19 -0.836143 1 Xe px 16 0.760640 1 Xe px + 14 0.383903 1 Xe py 13 0.307027 1 Xe px + 11 0.164547 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.674085D-01 + MO Center= 2.0D-15, -1.5D-15, 9.1D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.922853 1 Xe dxy 39 0.855785 1 Xe dzz + 34 -0.474375 1 Xe dxx 37 -0.381410 1 Xe dyy + 38 -0.371461 1 Xe dyz 36 0.329945 1 Xe dxz + 29 0.315125 1 Xe dxy 33 0.292224 1 Xe dzz + 28 -0.161984 1 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 2.674085D-01 + MO Center= -3.6D-15, 4.8D-15, 1.7D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.923765 1 Xe dxx 37 -0.797502 1 Xe dyy + 35 0.540929 1 Xe dxy 28 0.315437 1 Xe dxx + 31 -0.272322 1 Xe dyy 29 0.184710 1 Xe dxy + + Vector 34 Occ=0.000000D+00 E= 2.674085D-01 + MO Center= 7.0D-15, 5.8D-15, -1.6D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.376730 1 Xe dxy 39 -0.576494 1 Xe dzz + 37 0.565416 1 Xe dyy 29 0.470110 1 Xe dxy + 36 0.254744 1 Xe dxz 38 -0.199104 1 Xe dyz + 33 -0.196855 1 Xe dzz 31 0.193072 1 Xe dyy + 23 -0.167673 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 2.674085D-01 + MO Center= 3.6D-16, 4.1D-16, 3.4D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.767733 1 Xe dyz 32 0.603625 1 Xe dyz + 35 0.345788 1 Xe dxy 26 -0.215293 1 Xe dyz + + Vector 36 Occ=0.000000D+00 E= 2.674085D-01 + MO Center= 4.7D-16, -1.6D-15, 6.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.767911 1 Xe dxz 30 0.603686 1 Xe dxz + 35 -0.380831 1 Xe dxy 24 -0.215315 1 Xe dxz + + Vector 37 Occ=0.000000D+00 E= 1.119668D+00 + MO Center= 5.3D-16, 6.6D-16, -6.4D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.846281 1 Xe s 34 -2.750790 1 Xe dxx + 37 -2.750790 1 Xe dyy 39 -2.750790 1 Xe dzz + 28 1.503097 1 Xe dxx 31 1.503097 1 Xe dyy + 33 1.503097 1 Xe dzz 5 -1.338940 1 Xe s + 4 1.246575 1 Xe s 2 -0.154075 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 13.1s wall: 13.2s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 9 7 8 13 + overlap 1.000 1.000 0.945 0.998 0.943 1.000 0.852 0.874 0.976 0.815 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 11 12 10 15 17 16 18 19 21 + overlap 0.586 0.799 0.641 0.786 1.000 0.895 0.776 0.857 0.935 0.912 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 23 22 24 26 25 26 28 30 29 + overlap 0.953 0.990 0.999 1.000 0.768 0.772 0.641 1.000 0.943 0.989 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 36 32 33 34 35 37 38 39 + overlap 0.954 0.871 0.680 0.934 0.649 0.986 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.56E-4 2.58E-4 2.60E-4 5.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.92 0.93 0.93 0.94 0.94 0.94 0.19 0.0 0.0 0.0 +dft:xcrho 35 52 80 0.13 0.14 0.14 0.13 0.14 0.14 1.79E-3 0.0 0.0 0.0 +dft:tabcd 35 52 80 0.18 0.19 0.20 0.19 0.19 0.20 2.50E-3 0.0 0.0 0.0 +dft:ebf 35 52 80 4.80E-2 4.95E-2 5.30E-2 4.68E-2 4.97E-2 5.18E-2 6.47E-4 0.0 0.0 0.0 +dft:excf 35 52 80 3.70E-2 4.02E-2 4.30E-2 3.76E-2 3.83E-2 3.90E-2 4.87E-4 0.0 0.0 0.0 +dft:diag 11 11 11 3.00E-3 3.00E-3 3.00E-3 2.77E-3 2.77E-3 2.77E-3 2.52E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.93E-5 4.17E-5 4.51E-5 9.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.75E-3 3.00E-3 1.62E-3 1.62E-3 1.62E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.75E-3 5.00E-3 5.12E-3 5.12E-3 5.12E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.92 0.93 0.93 0.94 0.94 0.94 0.19 0.0 0.0 0.0 +dft:dgemm 76 76 76 5.00E-3 5.75E-3 6.00E-3 4.78E-3 4.86E-3 4.90E-3 6.44E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.25E-3 1.10E-2 1.25E-2 1.25E-2 1.25E-2 1.25E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.34D-04s + + + Task times cpu: 1.1s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F T 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 T T F F F 1.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -29475,12 +49378,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PBEOP Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + OP_PBE96 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -29492,7 +49396,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -29507,7 +49411,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -29516,17 +49420,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBEOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 111, 5656 (1999) doi:10.1063/1.479954) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -29535,125 +49434,147 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 104.5 + Time prior to 1st pass: 104.5 - Time after variat. SCF: 1253.8 - Time prior to 1st pass: 1253.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.1382951403 -7.23D+03 1.47D-02 3.92D+00 1256.1 - d= 0,ls=0.0,diis 2 -7233.1449531942 -6.66D-03 4.06D-03 2.30D-03 1258.3 - d= 0,ls=0.0,diis 3 -7233.1450524694 -9.93D-05 1.88D-03 1.08D-03 1260.5 - d= 0,ls=0.0,diis 4 -7233.1452337251 -1.81D-04 4.42D-05 8.80D-07 1262.7 - d= 0,ls=0.0,diis 5 -7233.1452337627 -3.76D-08 8.34D-06 1.53D-08 1264.9 + d= 0,ls=0.0,diis 1 -7233.1382945009 -7.23D+03 7.34D-03 9.81D-01 104.7 + 7.34D-03 9.81D-01 + d= 0,ls=0.0,diis 2 -7233.1449525298 -6.66D-03 2.03D-03 5.75D-04 104.9 + 2.03D-03 5.75D-04 + d= 0,ls=0.0,diis 3 -7233.1450524867 -1.00D-04 9.39D-04 2.69D-04 105.1 + 9.39D-04 2.69D-04 + d= 0,ls=0.0,diis 4 -7233.1452337237 -1.81D-04 2.21D-05 2.20D-07 105.3 + 2.21D-05 2.20D-07 + d= 0,ls=0.0,diis 5 -7233.1452337613 -3.76D-08 4.16D-06 3.82D-09 105.5 + 4.16D-06 3.82D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7233.145233762665 - One electron energy = -9931.148714141382 - Coulomb energy = 2878.727783177342 - Exchange-Corr. energy = -180.724302798625 + Total DFT energy = -7233.145233761344 + One electron energy = -9931.148707075132 + Coulomb energy = 2878.727775912329 + Exchange-Corr. energy = -180.724302598542 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000036566 - Total iterative time = 11.0s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.076468D+00 - MO Center= -1.3D-16, -4.2D-18, 6.6D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.076468D+00 + MO Center= -6.3D-16, -3.8D-16, -1.8D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.181053 1 Xe pz 12 0.727627 1 Xe pz - 9 -0.213539 1 Xe pz - - Vector 18 Occ=2.000000D+00 E=-5.076468D+00 - MO Center= -2.6D-16, 6.3D-18, 1.0D-16, r^2= 1.9D-01 + 13 1.082982 1 Xe px 10 0.667207 1 Xe px + 15 -0.420347 1 Xe pz 12 -0.258969 1 Xe pz + 14 0.250564 1 Xe py 7 -0.195807 1 Xe px + 11 0.154368 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.076468D+00 + MO Center= 3.3D-16, -7.1D-16, 4.8D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.184018 1 Xe px 10 0.729453 1 Xe px - 7 -0.214075 1 Xe px - - Vector 19 Occ=2.000000D+00 E=-2.285062D+00 - MO Center= -6.8D-16, 4.8D-17, 4.0D-17, r^2= 2.5D-01 + 15 1.005324 1 Xe pz 12 0.619363 1 Xe pz + 13 0.484678 1 Xe px 14 -0.408331 1 Xe py + 10 0.298602 1 Xe px 11 -0.251566 1 Xe py + 9 -0.181766 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.285062D+00 + MO Center= 3.7D-16, -8.5D-17, 4.9D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.860660 1 Xe dxy 23 -0.746402 1 Xe dxy - - Vector 20 Occ=2.000000D+00 E=-2.285062D+00 - MO Center= 1.2D-16, 8.4D-18, 5.4D-17, r^2= 2.5D-01 + 33 1.073219 1 Xe dzz 31 -0.602171 1 Xe dyy + 28 -0.471048 1 Xe dxx 27 -0.430521 1 Xe dzz + 25 0.241560 1 Xe dyy 22 0.188961 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.285062D+00 + MO Center= -6.9D-16, 1.3D-15, -5.9D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.863996 1 Xe dxz 24 -0.747741 1 Xe dxz - - Vector 21 Occ=2.000000D+00 E=-2.285062D+00 - MO Center= 1.1D-17, -4.3D-16, -1.8D-16, r^2= 2.5D-01 + 32 0.907352 1 Xe dyz 28 0.821281 1 Xe dxx + 31 -0.757943 1 Xe dyy 30 -0.385242 1 Xe dxz + 26 -0.363983 1 Xe dyz 22 -0.329456 1 Xe dxx + 25 0.304048 1 Xe dyy 24 0.154539 1 Xe dxz + + Vector 21 Occ=1.000000D+00 E=-2.285062D+00 + MO Center= -5.0D-16, 1.7D-17, -7.4D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -0.868440 1 Xe dyz 31 0.829249 1 Xe dyy - 33 -0.820860 1 Xe dzz 26 0.348374 1 Xe dyz - 25 -0.332653 1 Xe dyy 27 0.329287 1 Xe dzz - - Vector 22 Occ=2.000000D+00 E=-2.285062D+00 - MO Center= -8.0D-18, 2.3D-16, -2.3D-16, r^2= 2.5D-01 + 29 1.838436 1 Xe dxy 23 -0.737487 1 Xe dxy + 32 0.274852 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.285062D+00 + MO Center= 2.3D-16, -4.1D-16, -4.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.647109 1 Xe dyz 26 -0.660736 1 Xe dyz - 31 0.436302 1 Xe dyy 33 -0.433877 1 Xe dzz - 25 -0.175022 1 Xe dyy 27 0.174049 1 Xe dzz - - Vector 23 Occ=2.000000D+00 E=-2.285062D+00 - MO Center= 2.9D-16, -2.4D-17, 1.8D-17, r^2= 2.5D-01 + 32 1.473691 1 Xe dyz 26 -0.591170 1 Xe dyz + 28 -0.510811 1 Xe dxx 30 -0.502495 1 Xe dxz + 31 0.466153 1 Xe dyy 29 -0.311979 1 Xe dxy + 22 0.204911 1 Xe dxx 24 0.201575 1 Xe dxz + 25 -0.186997 1 Xe dyy + + Vector 23 Occ=1.000000D+00 E=-2.285062D+00 + MO Center= -1.1D-16, -1.4D-17, 2.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.077079 1 Xe dxx 33 -0.546237 1 Xe dzz - 31 -0.530842 1 Xe dyy 22 -0.432069 1 Xe dxx - 27 0.219122 1 Xe dzz 25 0.212947 1 Xe dyy - - Vector 24 Occ=2.000000D+00 E=-6.565020D-01 - MO Center= 1.3D-15, -1.4D-15, 1.0D-16, r^2= 1.2D+00 + 30 1.748960 1 Xe dxz 24 -0.701594 1 Xe dxz + 32 0.640127 1 Xe dyz 26 -0.256787 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-6.565020D-01 + MO Center= 6.5D-15, 6.8D-15, -6.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.701847 1 Xe s 4 0.628150 1 Xe s 6 -0.442354 1 Xe s 3 -0.288766 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-2.953369D-01 - MO Center= 3.6D-15, 2.7D-15, -6.2D-15, r^2= 1.8D+00 + + Vector 25 Occ=1.000000D+00 E=-2.953369D-01 + MO Center= 4.0D-15, -1.4D-14, -1.9D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.933740 1 Xe py 14 0.557421 1 Xe py - 11 0.252253 1 Xe py 20 0.242938 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-2.953369D-01 - MO Center= 8.6D-15, -9.4D-15, 3.7D-15, r^2= 1.8D+00 + 17 0.784001 1 Xe py 16 0.498580 1 Xe px + 14 0.468031 1 Xe py 13 0.297641 1 Xe px + 11 0.211801 1 Xe py 20 0.203980 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-2.953369D-01 + MO Center= -1.9D-15, 6.5D-15, 1.1D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.919869 1 Xe pz 15 0.549141 1 Xe pz - 12 0.248506 1 Xe pz 21 0.239329 1 Xe pz - 16 0.163548 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-2.953369D-01 - MO Center= -1.4D-15, 1.5D-15, 2.9D-16, r^2= 1.8D+00 + 18 0.739762 1 Xe pz 15 0.441621 1 Xe pz + 16 -0.428799 1 Xe px 17 0.381268 1 Xe py + 13 -0.255983 1 Xe px 14 0.227608 1 Xe py + 12 0.199849 1 Xe pz 21 0.192469 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-2.953369D-01 + MO Center= 2.9D-15, 2.7D-15, -5.4D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.921563 1 Xe px 13 0.550152 1 Xe px - 10 0.248963 1 Xe px 19 0.239770 1 Xe px - 18 -0.161757 1 Xe pz - + 16 0.666356 1 Xe px 18 0.562132 1 Xe pz + 13 0.397799 1 Xe px 17 -0.341259 1 Xe py + 15 0.335580 1 Xe pz 14 -0.203724 1 Xe py + 10 0.180018 1 Xe px 19 0.173371 1 Xe px + 12 0.151862 1 Xe pz + Vector 28 Occ=0.000000D+00 E= 1.508368D-01 - MO Center= -2.1D-14, -1.5D-13, -2.0D-14, r^2= 4.2D+00 + MO Center= 9.9D-14, 7.9D-14, -4.9D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.924392 1 Xe s 5 1.743165 1 Xe s @@ -29661,101 +49582,415 @@ set dft:direct F 39 -1.217692 1 Xe dzz 4 0.737856 1 Xe s 28 0.659815 1 Xe dxx 31 0.659815 1 Xe dyy 33 0.659815 1 Xe dzz 3 -0.388832 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 1.877143D-01 - MO Center= -2.9D-14, 1.3D-13, 2.1D-14, r^2= 5.0D+00 + MO Center= -3.7D-14, -1.8D-14, 8.8D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.268131 1 Xe py 17 1.157397 1 Xe py - 14 0.468228 1 Xe py 19 0.322522 1 Xe px - 16 -0.294359 1 Xe px 21 -0.279554 1 Xe pz - 18 0.255143 1 Xe pz 11 0.200887 1 Xe py - + 21 -1.219001 1 Xe pz 18 1.112557 1 Xe pz + 19 0.511144 1 Xe px 16 -0.466510 1 Xe px + 15 0.450088 1 Xe pz 20 0.207596 1 Xe py + 12 0.193104 1 Xe pz 13 -0.188728 1 Xe px + 17 -0.189468 1 Xe py + Vector 30 Occ=0.000000D+00 E= 1.877143D-01 - MO Center= 7.0D-15, -7.0D-15, 9.8D-15, r^2= 5.0D+00 + MO Center= -9.9D-14, -2.8D-14, -4.5D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.247144 1 Xe pz 18 1.138242 1 Xe pz - 15 0.460479 1 Xe pz 19 -0.458109 1 Xe px - 16 0.418107 1 Xe px 12 0.197562 1 Xe pz - 13 0.169146 1 Xe px 20 0.158417 1 Xe py - + 19 -1.094678 1 Xe px 16 0.999090 1 Xe px + 21 -0.550549 1 Xe pz 20 -0.537498 1 Xe py + 18 0.502475 1 Xe pz 17 0.490563 1 Xe py + 13 0.404185 1 Xe px 15 0.203278 1 Xe pz + 14 0.198459 1 Xe py 10 0.173410 1 Xe px + Vector 31 Occ=0.000000D+00 E= 1.877143D-01 - MO Center= 1.9D-14, 9.1D-14, 2.8D-14, r^2= 5.0D+00 + MO Center= 1.2D-14, -1.7D-14, 5.8D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.215090 1 Xe px 16 1.108987 1 Xe px - 13 0.448644 1 Xe px 20 -0.396327 1 Xe py - 21 0.395992 1 Xe pz 17 0.361719 1 Xe py - 18 -0.361413 1 Xe pz 10 0.192484 1 Xe px - + 20 -1.207612 1 Xe py 17 1.102163 1 Xe py + 19 0.575100 1 Xe px 16 -0.524882 1 Xe px + 14 0.445883 1 Xe py 13 -0.212343 1 Xe px + 11 0.191300 1 Xe py + Vector 32 Occ=0.000000D+00 E= 2.789068D-01 - MO Center= 2.4D-15, -5.9D-15, -1.4D-15, r^2= 1.9D+00 + MO Center= 1.1D-14, -7.2D-15, -5.8D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.023394 1 Xe dyy 39 -0.702481 1 Xe dzz - 31 0.350133 1 Xe dyy 34 -0.320913 1 Xe dxx - 33 -0.240339 1 Xe dzz - + 34 1.028992 1 Xe dxx 37 -0.672151 1 Xe dyy + 39 -0.356841 1 Xe dzz 28 0.352048 1 Xe dxx + 31 -0.229962 1 Xe dyy + Vector 33 Occ=0.000000D+00 E= 2.789068D-01 - MO Center= 4.6D-15, 8.6D-16, 1.8D-16, r^2= 1.9D+00 + MO Center= -2.1D-15, -8.5D-15, 5.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.982081 1 Xe dxx 39 -0.770555 1 Xe dzz - 28 0.335998 1 Xe dxx 33 -0.263629 1 Xe dzz - 38 -0.226491 1 Xe dyz 37 -0.211525 1 Xe dyy - 35 0.207500 1 Xe dxy - + 39 0.971778 1 Xe dzz 37 -0.791873 1 Xe dyy + 33 0.332473 1 Xe dzz 35 -0.281334 1 Xe dxy + 31 -0.270923 1 Xe dyy 34 -0.179904 1 Xe dxx + Vector 34 Occ=0.000000D+00 E= 2.789068D-01 - MO Center= -2.2D-15, -4.4D-15, 2.1D-16, r^2= 1.9D+00 + MO Center= 3.2D-15, 2.7D-16, 1.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.724054 1 Xe dxy 29 0.589848 1 Xe dxy - 38 0.478069 1 Xe dyz 36 -0.284529 1 Xe dxz - 23 -0.210502 1 Xe dxy 32 0.163561 1 Xe dyz - + 38 1.413322 1 Xe dyz 35 -0.885427 1 Xe dxy + 36 -0.709146 1 Xe dxz 32 0.483538 1 Xe dyz + 29 -0.302930 1 Xe dxy 30 -0.242619 1 Xe dxz + 26 -0.172562 1 Xe dyz + Vector 35 Occ=0.000000D+00 E= 2.789068D-01 - MO Center= 4.5D-16, 1.2D-15, -1.2D-14, r^2= 1.9D+00 + MO Center= -3.5D-16, 3.8D-16, 7.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.486547 1 Xe dxz 38 1.028757 1 Xe dyz - 30 0.508590 1 Xe dxz 32 0.351967 1 Xe dyz - 24 -0.181503 1 Xe dxz - + 36 1.617316 1 Xe dxz 38 0.816543 1 Xe dyz + 30 0.553330 1 Xe dxz 32 0.279363 1 Xe dyz + 24 -0.197469 1 Xe dxz + Vector 36 Occ=0.000000D+00 E= 2.789068D-01 - MO Center= 9.5D-15, -5.3D-14, -2.5D-14, r^2= 1.9D+00 + MO Center= 1.2D-15, -2.2D-15, 1.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.400264 1 Xe dyz 36 -1.000037 1 Xe dxz - 35 -0.535099 1 Xe dxy 32 0.479071 1 Xe dyz - 30 -0.342141 1 Xe dxz 29 -0.183073 1 Xe dxy - 26 -0.170968 1 Xe dyz - + 35 1.560652 1 Xe dxy 38 0.797975 1 Xe dyz + 29 0.533944 1 Xe dxy 36 -0.385290 1 Xe dxz + 32 0.273010 1 Xe dyz 23 -0.190551 1 Xe dxy + 39 0.159114 1 Xe dzz + Vector 37 Occ=0.000000D+00 E= 1.125551D+00 - MO Center= -7.2D-16, 6.5D-16, -5.3D-17, r^2= 2.8D+00 + MO Center= -3.3D-16, -5.6D-16, -5.5D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.840459 1 Xe s 34 -2.749358 1 Xe dxx + 6 5.840458 1 Xe s 34 -2.749358 1 Xe dxx 37 -2.749358 1 Xe dyy 39 -2.749358 1 Xe dzz 28 1.499971 1 Xe dxx 31 1.499971 1 Xe dyy 33 1.499971 1 Xe dzz 5 -1.334786 1 Xe s 4 1.243297 1 Xe s 2 -0.153905 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.076468D+00 + MO Center= 4.3D-17, 6.5D-16, -2.0D-15, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.011215 1 Xe pz 12 0.622992 1 Xe pz + 14 0.615543 1 Xe py 11 0.379226 1 Xe py + 9 -0.182832 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.076468D+00 + MO Center= -1.1D-15, -3.4D-16, -4.2D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.046077 1 Xe px 10 0.644471 1 Xe px + 14 0.523166 1 Xe py 11 0.322314 1 Xe py + 15 -0.210578 1 Xe pz 7 -0.189135 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.285062D+00 + MO Center= 4.7D-16, 1.6D-16, 2.2D-15, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.075201 1 Xe dzz 28 -0.580684 1 Xe dxx + 31 -0.494517 1 Xe dyy 27 -0.431316 1 Xe dzz + 22 0.232941 1 Xe dxx 25 0.198375 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.285062D+00 + MO Center= -5.0D-16, -5.1D-16, -3.9D-19, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.779167 1 Xe dxy 23 -0.713711 1 Xe dxy + 28 -0.293585 1 Xe dxx 31 0.264938 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.285062D+00 + MO Center= 9.0D-16, -3.6D-16, 1.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.908968 1 Xe dyy 28 0.848734 1 Xe dxx + 29 0.547732 1 Xe dxy 25 0.364632 1 Xe dyy + 22 -0.340469 1 Xe dxx 32 0.285486 1 Xe dyz + 23 -0.219722 1 Xe dxy + + Vector 22 Occ=1.000000D+00 E=-2.285062D+00 + MO Center= -5.8D-17, -4.1D-16, -2.9D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.790070 1 Xe dyz 26 -0.718085 1 Xe dyz + 30 0.446528 1 Xe dxz 24 -0.179124 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.285062D+00 + MO Center= 1.9D-16, -3.7D-17, 3.0D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.811152 1 Xe dxz 24 -0.726542 1 Xe dxz + 32 -0.442831 1 Xe dyz 26 0.177641 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-6.565020D-01 + MO Center= 5.8D-15, 6.1D-15, -2.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.701847 1 Xe s 4 0.628150 1 Xe s + 6 -0.442354 1 Xe s 3 -0.288766 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-2.953369D-01 + MO Center= 3.9D-15, -2.9D-15, -4.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.861275 1 Xe py 14 0.514161 1 Xe py + 16 -0.293907 1 Xe px 11 0.232676 1 Xe py + 20 0.224084 1 Xe py 18 -0.219783 1 Xe pz + 13 -0.175456 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-2.953369D-01 + MO Center= -4.8D-15, -1.2D-15, -4.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.834151 1 Xe px 13 0.497969 1 Xe px + 17 0.347217 1 Xe py 18 0.245181 1 Xe pz + 10 0.225349 1 Xe px 19 0.217027 1 Xe px + 14 0.207281 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-2.953369D-01 + MO Center= -9.5D-15, 1.5D-15, -1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.876392 1 Xe pz 15 0.523186 1 Xe pz + 16 -0.307070 1 Xe px 12 0.236760 1 Xe pz + 21 0.228017 1 Xe pz 13 -0.183314 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.508368D-01 + MO Center= 5.7D-13, -8.6D-13, 9.9D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.924392 1 Xe s 5 1.743165 1 Xe s + 34 -1.217692 1 Xe dxx 37 -1.217692 1 Xe dyy + 39 -1.217692 1 Xe dzz 4 0.737856 1 Xe s + 28 0.659815 1 Xe dxx 31 0.659815 1 Xe dyy + 33 0.659815 1 Xe dzz 3 -0.388832 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.877143D-01 + MO Center= -4.9D-13, 8.9D-13, -2.0D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.140598 1 Xe py 17 1.041000 1 Xe py + 19 0.647399 1 Xe px 16 -0.590868 1 Xe px + 14 0.421139 1 Xe py 21 0.265027 1 Xe pz + 18 -0.241885 1 Xe pz 13 -0.239037 1 Xe px + 11 0.180684 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 1.877143D-01 + MO Center= -5.0D-15, 2.0D-14, 9.6D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.308429 1 Xe pz 18 1.194176 1 Xe pz + 15 0.483107 1 Xe pz 20 -0.275273 1 Xe py + 17 0.251236 1 Xe py 12 0.207270 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 1.877143D-01 + MO Center= -7.7D-14, -5.0D-14, 8.8D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.169887 1 Xe px 16 1.067732 1 Xe px + 20 -0.643109 1 Xe py 17 0.586953 1 Xe py + 13 0.431954 1 Xe px 14 0.237453 1 Xe py + 10 0.185324 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 2.789068D-01 + MO Center= -3.1D-15, -3.1D-15, 9.6D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.978573 1 Xe dxx 39 -0.795022 1 Xe dzz + 28 0.334798 1 Xe dxx 33 -0.272000 1 Xe dzz + 36 0.211349 1 Xe dxz 37 -0.183550 1 Xe dyy + + Vector 33 Occ=0.000000D+00 E= 2.789068D-01 + MO Center= -4.7D-15, -7.2D-15, 3.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.026104 1 Xe dyy 39 -0.660931 1 Xe dzz + 34 -0.365173 1 Xe dxx 31 0.351060 1 Xe dyy + 33 -0.226123 1 Xe dzz 36 0.211419 1 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 2.789068D-01 + MO Center= 5.9D-15, 2.2D-15, -1.4D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.715098 1 Xe dxy 29 0.586784 1 Xe dxy + 38 -0.541021 1 Xe dyz 36 0.253367 1 Xe dxz + 23 -0.209408 1 Xe dxy 32 -0.185099 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 2.789068D-01 + MO Center= 3.7D-15, 1.1D-16, 7.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.663736 1 Xe dyz 32 0.569212 1 Xe dyz + 36 0.557027 1 Xe dxz 35 0.441952 1 Xe dxy + 26 -0.203137 1 Xe dyz 30 0.190575 1 Xe dxz + 29 0.151205 1 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 2.789068D-01 + MO Center= 2.7D-15, 2.3D-16, -1.1D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.685335 1 Xe dxz 30 0.576601 1 Xe dxz + 38 -0.480436 1 Xe dyz 35 -0.392170 1 Xe dxy + 24 -0.205774 1 Xe dxz 32 -0.164371 1 Xe dyz + 39 0.157452 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.125551D+00 + MO Center= -2.3D-15, 4.5D-15, -6.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.840458 1 Xe s 34 -2.749358 1 Xe dxx + 37 -2.749358 1 Xe dyy 39 -2.749358 1 Xe dzz + 28 1.499971 1 Xe dxx 31 1.499971 1 Xe dyy + 33 1.499971 1 Xe dzz 5 -1.334786 1 Xe s + 4 1.243297 1 Xe s 2 -0.153905 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 12.9s wall: 12.9s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 9 8 11 + overlap 1.000 1.000 0.890 0.841 0.907 1.000 0.848 0.984 0.838 0.762 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 12 13 15 17 18 16 19 21 + overlap 0.747 0.638 0.630 0.822 1.000 0.819 0.958 0.861 0.991 0.857 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 22 23 24 26 27 25 28 30 31 + overlap 0.959 0.775 0.830 1.000 0.753 0.942 0.700 1.000 0.873 0.881 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 32 33 34 36 34 37 38 39 + overlap 0.983 0.864 0.823 0.746 0.699 0.645 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.52E-4 2.54E-4 2.56E-4 5.12E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.91 0.92 0.92 0.92 0.92 0.92 0.18 0.0 0.0 0.0 +dft:xcrho 40 51 55 0.13 0.14 0.14 0.14 0.14 0.14 2.59E-3 0.0 0.0 0.0 +dft:tabcd 40 51 55 0.19 0.20 0.20 0.19 0.20 0.21 3.73E-3 0.0 0.0 0.0 +dft:ebf 40 51 55 4.90E-2 5.10E-2 5.50E-2 4.80E-2 4.96E-2 5.32E-2 9.67E-4 0.0 0.0 0.0 +dft:excf 40 51 55 1.20E-2 1.65E-2 2.10E-2 1.54E-2 1.64E-2 1.75E-2 3.18E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.75E-3 3.00E-3 2.79E-3 2.79E-3 2.79E-3 2.54E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.01E-5 4.32E-5 4.51E-5 9.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.75E-3 2.00E-3 1.61E-3 1.61E-3 1.62E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 5.11E-3 5.11E-3 5.11E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.91 0.92 0.92 0.92 0.92 0.92 0.18 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 4.50E-3 5.00E-3 4.76E-3 4.86E-3 4.89E-3 6.43E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 9.25E-3 1.20E-2 1.24E-2 1.24E-2 1.24E-2 1.24E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.30D+02 + with a timing overhead of 1.32D-04s + + + Task times cpu: 1.1s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F T 0.000000 0.000000 + 26 F F T T F 0.000000 0.720000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 T T F F F 1.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -29773,12 +50008,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PW6B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + PW6B95 GGA Exchange Functional 0.720 + PW6B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -29790,7 +50027,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -29805,7 +50042,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -29814,18 +50051,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 PW6B95 (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -29834,230 +50065,559 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 105.7 + Time prior to 1st pass: 105.7 - Time after variat. SCF: 1266.7 - Time prior to 1st pass: 1266.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7236.1751982476 -7.24D+03 1.20D-02 1.39D+00 1269.3 - d= 0,ls=0.0,diis 2 -7236.1787331103 -3.53D-03 4.13D-03 2.47D-03 1271.9 - d= 0,ls=0.0,diis 3 -7236.1790078950 -2.75D-04 1.50D-03 8.73D-04 1274.4 - d= 0,ls=0.0,diis 4 -7236.1791284298 -1.21D-04 3.21D-05 2.93D-07 1277.0 - d= 0,ls=0.0,diis 5 -7236.1791284780 -4.82D-08 1.80D-06 4.40D-10 1279.5 + d= 0,ls=0.0,diis 1 -7236.1751982297 -7.24D+03 5.98D-03 3.47D-01 105.9 + 5.98D-03 3.47D-01 + d= 0,ls=0.0,diis 2 -7236.1787330943 -3.53D-03 2.06D-03 6.18D-04 106.1 + 2.06D-03 6.18D-04 + d= 0,ls=0.0,diis 3 -7236.1790078838 -2.75D-04 7.50D-04 2.18D-04 106.4 + 7.50D-04 2.18D-04 + d= 0,ls=0.0,diis 4 -7236.1791284187 -1.21D-04 1.60D-05 7.33D-08 106.6 + 1.60D-05 7.33D-08 + d= 0,ls=0.0,diis 5 -7236.1791284669 -4.82D-08 9.01D-07 1.10D-10 106.8 + 9.01D-07 1.10D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7236.179128478017 - One electron energy = -9932.238645268410 - Coulomb energy = 2879.866417315633 - Exchange-Corr. energy = -183.806900525242 + Total DFT energy = -7236.179128466930 + One electron energy = -9932.238646855971 + Coulomb energy = 2879.866418947396 + Exchange-Corr. energy = -183.806900558355 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000033611 - Total iterative time = 12.8s + Total iterative time = 1.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.351132D+00 - MO Center= 7.7D-16, -9.6D-17, 1.4D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.351132D+00 + MO Center= 3.1D-16, -7.4D-17, 2.9D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.810399 1 Xe pz 14 0.800871 1 Xe py - 12 -0.497971 1 Xe pz 11 0.492116 1 Xe py - 13 -0.343003 1 Xe px 10 -0.210767 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-5.351132D+00 - MO Center= -1.7D-16, -3.3D-16, 2.2D-16, r^2= 1.9D-01 + 13 0.888154 1 Xe px 14 0.665912 1 Xe py + 10 0.545749 1 Xe px 15 -0.428412 1 Xe pz + 11 0.409187 1 Xe py 12 -0.263249 1 Xe pz + 7 -0.159945 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.351132D+00 + MO Center= 1.3D-16, -2.6D-16, -3.9D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.125777 1 Xe px 10 0.691763 1 Xe px - 14 0.368523 1 Xe py 11 0.226449 1 Xe py - 7 -0.202738 1 Xe px - - Vector 19 Occ=2.000000D+00 E=-2.442009D+00 - MO Center= -7.7D-18, -1.0D-16, 1.2D-16, r^2= 2.5D-01 + 15 1.077723 1 Xe pz 12 0.662235 1 Xe pz + 14 0.477651 1 Xe py 11 0.293505 1 Xe py + 9 -0.194084 1 Xe pz 13 0.161725 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.442009D+00 + MO Center= -8.3D-17, -3.7D-16, -1.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.834088 1 Xe dyz 26 -0.733228 1 Xe dyz - 30 0.299484 1 Xe dxz - - Vector 20 Occ=2.000000D+00 E=-2.442009D+00 - MO Center= -1.1D-15, 5.6D-19, 1.8D-18, r^2= 2.5D-01 + 33 1.077645 1 Xe dzz 28 -0.548062 1 Xe dxx + 31 -0.529583 1 Xe dyy 27 -0.430819 1 Xe dzz + 22 0.219103 1 Xe dxx 25 0.211716 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.442009D+00 + MO Center= -4.1D-16, 7.6D-17, -7.6D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.854289 1 Xe dxy 23 -0.741304 1 Xe dxy - 30 0.207116 1 Xe dxz - - Vector 21 Occ=2.000000D+00 E=-2.442009D+00 - MO Center= -2.4D-16, 1.6D-16, 1.0D-16, r^2= 2.5D-01 + 31 -0.937949 1 Xe dyy 28 0.928209 1 Xe dxx + 25 0.374972 1 Xe dyy 22 -0.371078 1 Xe dxx + + Vector 21 Occ=1.000000D+00 E=-2.442009D+00 + MO Center= -4.7D-16, 5.0D-16, -1.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.640723 1 Xe dxz 24 -0.655925 1 Xe dxz - 31 -0.495766 1 Xe dyy 28 0.260980 1 Xe dxx - 33 0.234786 1 Xe dzz 25 0.198196 1 Xe dyy - 32 -0.186882 1 Xe dyz - - Vector 22 Occ=2.000000D+00 E=-2.442009D+00 - MO Center= -2.1D-16, -1.2D-16, 2.0D-16, r^2= 2.5D-01 + 29 1.843496 1 Xe dxy 23 -0.736989 1 Xe dxy + 30 -0.248747 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.442009D+00 + MO Center= 1.0D-16, 1.5D-17, 2.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.950616 1 Xe dyy 30 0.813791 1 Xe dxz - 28 -0.484484 1 Xe dxx 33 -0.466132 1 Xe dzz - 25 -0.380035 1 Xe dyy 24 -0.325336 1 Xe dxz - 32 -0.297029 1 Xe dyz 22 0.193686 1 Xe dxx - 27 0.186350 1 Xe dzz 29 -0.158799 1 Xe dxy - - Vector 23 Occ=2.000000D+00 E=-2.442009D+00 - MO Center= -9.3D-16, 2.7D-17, -1.5D-15, r^2= 2.5D-01 + 30 1.842768 1 Xe dxz 24 -0.736698 1 Xe dxz + 29 0.259840 1 Xe dxy 32 -0.152410 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.442009D+00 + MO Center= 3.6D-17, 3.7D-16, 9.3D-19, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.941678 1 Xe dzz 28 0.925409 1 Xe dxx - 27 0.376462 1 Xe dzz 22 -0.369958 1 Xe dxx - - Vector 24 Occ=2.000000D+00 E=-7.488725D-01 - MO Center= 2.0D-14, -6.1D-16, -1.2D-14, r^2= 1.2D+00 + 32 1.855078 1 Xe dyz 26 -0.741620 1 Xe dyz + 30 0.170783 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-7.488725D-01 + MO Center= -5.6D-16, -4.8D-15, -6.5D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.703752 1 Xe s 4 0.595275 1 Xe s 6 -0.448710 1 Xe s 3 -0.284429 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.531754D-01 - MO Center= 9.7D-15, -4.1D-15, -5.9D-15, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.531754D-01 + MO Center= 3.0D-15, 1.6D-15, -2.6D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.944157 1 Xe py 14 0.560085 1 Xe py - 11 0.252515 1 Xe py 20 0.233207 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-3.531754D-01 - MO Center= -1.5D-14, -9.2D-16, -2.7D-15, r^2= 1.7D+00 + 16 0.659321 1 Xe px 17 0.658048 1 Xe py + 13 0.391117 1 Xe px 14 0.390362 1 Xe py + 10 0.176336 1 Xe px 11 0.175996 1 Xe py + 19 0.162852 1 Xe px 20 0.162538 1 Xe py + 18 0.161198 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.531754D-01 + MO Center= -1.5D-15, -1.7D-15, 3.9D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.944120 1 Xe px 13 0.560063 1 Xe px - 10 0.252506 1 Xe px 19 0.233198 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-3.531754D-01 - MO Center= 1.2D-14, -8.3D-15, 6.4D-16, r^2= 1.7D+00 + 18 0.904741 1 Xe pz 15 0.536703 1 Xe pz + 16 -0.269795 1 Xe px 12 0.241974 1 Xe pz + 21 0.223471 1 Xe pz 13 -0.160045 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.531754D-01 + MO Center= -1.6D-15, -1.1D-15, 5.7D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.944838 1 Xe pz 15 0.560489 1 Xe pz - 12 0.252698 1 Xe pz 21 0.233375 1 Xe pz - - Vector 28 Occ=0.000000D+00 E= 1.834932D-01 - MO Center= 2.4D-13, -3.3D-13, -4.9D-13, r^2= 4.2D+00 + 17 -0.676992 1 Xe py 16 0.621469 1 Xe px + 14 -0.401600 1 Xe py 13 0.368663 1 Xe px + 18 0.221754 1 Xe pz 11 -0.181062 1 Xe py + 20 -0.167217 1 Xe py 10 0.166212 1 Xe px + 19 0.153503 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.834933D-01 + MO Center= -7.6D-14, -2.9D-13, 1.8D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.967581 1 Xe s 5 1.742193 1 Xe s - 34 -1.237968 1 Xe dxx 37 -1.237968 1 Xe dyy - 39 -1.237968 1 Xe dzz 4 0.729758 1 Xe s + 6 4.967580 1 Xe s 5 1.742193 1 Xe s + 34 -1.237967 1 Xe dxx 37 -1.237967 1 Xe dyy + 39 -1.237967 1 Xe dzz 4 0.729758 1 Xe s 28 0.661753 1 Xe dxx 31 0.661753 1 Xe dyy 33 0.661753 1 Xe dzz 3 -0.387597 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 2.198096D-01 - MO Center= -8.6D-15, 3.6D-13, 2.2D-14, r^2= 5.0D+00 + + Vector 29 Occ=0.000000D+00 E= 2.198097D-01 + MO Center= 1.4D-13, 9.8D-14, 6.1D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.334730 1 Xe py 17 -1.209494 1 Xe py - 14 -0.486666 1 Xe py 11 -0.208006 1 Xe py - - Vector 30 Occ=0.000000D+00 E= 2.198096D-01 - MO Center= -2.6D-13, -1.2D-14, 1.3D-14, r^2= 5.0D+00 + 19 1.045122 1 Xe px 16 -0.947060 1 Xe px + 20 0.728293 1 Xe py 17 -0.659958 1 Xe py + 21 0.415260 1 Xe pz 13 -0.381070 1 Xe px + 18 -0.376297 1 Xe pz 14 -0.265548 1 Xe py + 10 -0.162873 1 Xe px 15 -0.151411 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.198097D-01 + MO Center= -1.5D-14, 1.4D-14, 1.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.337045 1 Xe px 16 -1.211592 1 Xe px - 13 -0.487510 1 Xe px 10 -0.208367 1 Xe px - - Vector 31 Occ=0.000000D+00 E= 2.198096D-01 - MO Center= 3.1D-14, -3.7D-14, 4.1D-13, r^2= 5.0D+00 + 19 0.825153 1 Xe px 20 -0.776257 1 Xe py + 16 -0.747730 1 Xe px 21 -0.715318 1 Xe pz + 17 0.703422 1 Xe py 18 0.648201 1 Xe pz + 13 -0.300865 1 Xe px 14 0.283037 1 Xe py + 15 0.260818 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 2.198097D-01 + MO Center= -2.8D-14, 1.9D-13, -2.4D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.333663 1 Xe pz 18 -1.208527 1 Xe pz - 15 -0.486277 1 Xe pz 12 -0.207840 1 Xe pz - + 21 1.054045 1 Xe pz 18 -0.955145 1 Xe pz + 20 -0.813724 1 Xe py 17 0.737373 1 Xe py + 15 -0.384324 1 Xe pz 14 0.296698 1 Xe py + 12 -0.164264 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 3.175030D-01 - MO Center= -6.0D-15, 2.4D-15, 2.6D-15, r^2= 1.9D+00 + MO Center= -7.3D-16, -5.1D-16, -3.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.404012 1 Xe dxz 38 -0.731754 1 Xe dyz - 30 0.477356 1 Xe dxz 37 0.446822 1 Xe dyy - 34 -0.384029 1 Xe dxx 35 0.309058 1 Xe dxy - 32 -0.248792 1 Xe dyz 24 -0.169736 1 Xe dxz - 31 0.151917 1 Xe dyy - + 36 1.432120 1 Xe dxz 38 0.960112 1 Xe dyz + 35 -0.575834 1 Xe dxy 30 0.486913 1 Xe dxz + 32 0.326433 1 Xe dyz 29 -0.195780 1 Xe dxy + 24 -0.173134 1 Xe dxz + Vector 33 Occ=0.000000D+00 E= 3.175030D-01 - MO Center= -1.9D-14, 2.6D-14, 3.8D-14, r^2= 1.9D+00 + MO Center= -4.9D-15, 7.4D-15, -3.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.964939 1 Xe dxx 36 0.521879 1 Xe dxz - 37 -0.483724 1 Xe dyy 39 -0.481214 1 Xe dzz - 38 -0.402977 1 Xe dyz 28 0.328074 1 Xe dxx - 35 0.276219 1 Xe dxy 30 0.177436 1 Xe dxz - 31 -0.164464 1 Xe dyy 33 -0.163610 1 Xe dzz - + 38 1.429960 1 Xe dyz 35 0.966838 1 Xe dxy + 36 -0.569914 1 Xe dxz 32 0.486179 1 Xe dyz + 29 0.328720 1 Xe dxy 30 -0.193768 1 Xe dxz + 26 -0.172873 1 Xe dyz + Vector 34 Occ=0.000000D+00 E= 3.175030D-01 - MO Center= 1.4D-16, 6.0D-15, 1.8D-14, r^2= 1.9D+00 + MO Center= -1.2D-14, -1.9D-14, 2.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.927588 1 Xe dzz 37 -0.801743 1 Xe dyy - 38 -0.319527 1 Xe dyz 33 0.315375 1 Xe dzz - 36 0.297298 1 Xe dxz 35 0.275300 1 Xe dxy - 31 -0.272588 1 Xe dyy - + 35 1.427574 1 Xe dxy 36 0.963631 1 Xe dxz + 38 -0.581178 1 Xe dyz 29 0.485367 1 Xe dxy + 30 0.327629 1 Xe dxz 32 -0.197598 1 Xe dyz + 23 -0.172585 1 Xe dxy + Vector 35 Occ=0.000000D+00 E= 3.175030D-01 - MO Center= -4.0D-15, 8.4D-16, 2.9D-15, r^2= 1.9D+00 + MO Center= -5.4D-16, -5.2D-16, -5.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.628420 1 Xe dxy 36 -0.683161 1 Xe dxz - 29 0.553654 1 Xe dxy 38 -0.342560 1 Xe dyz - 30 -0.232271 1 Xe dxz 23 -0.196866 1 Xe dxy - 37 0.151101 1 Xe dyy - + 39 1.043776 1 Xe dzz 34 -0.616636 1 Xe dxx + 37 -0.427140 1 Xe dyy 33 0.354878 1 Xe dzz + 28 -0.209653 1 Xe dxx + Vector 36 Occ=0.000000D+00 E= 3.175030D-01 - MO Center= -1.8D-16, -4.2D-15, 4.7D-15, r^2= 1.9D+00 + MO Center= -1.5D-16, 2.3D-15, 2.6D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.545015 1 Xe dyz 36 0.711104 1 Xe dxz - 35 0.636409 1 Xe dxy 32 0.525297 1 Xe dyz - 30 0.241772 1 Xe dxz 29 0.216376 1 Xe dxy - 26 -0.186783 1 Xe dyz - - Vector 37 Occ=0.000000D+00 E= 1.179946D+00 - MO Center= 1.1D-15, 1.8D-15, 1.3D-15, r^2= 2.8D+00 + 37 0.958648 1 Xe dyy 34 -0.849239 1 Xe dxx + 31 0.325935 1 Xe dyy 28 -0.288737 1 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.179947D+00 + MO Center= -2.9D-16, 1.1D-15, -7.4D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.822931 1 Xe s 34 -2.754011 1 Xe dxx + 6 5.822932 1 Xe s 34 -2.754011 1 Xe dxx 37 -2.754011 1 Xe dyy 39 -2.754011 1 Xe dzz 28 1.546460 1 Xe dxx 31 1.546460 1 Xe dyy - 33 1.546460 1 Xe dzz 5 -1.390074 1 Xe s - 4 1.331499 1 Xe s 2 -0.151989 1 Xe s + 33 1.546460 1 Xe dzz 5 -1.390073 1 Xe s + 4 1.331498 1 Xe s 2 -0.151989 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.351132D+00 + MO Center= -7.5D-17, -3.0D-16, 6.6D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.000332 1 Xe pz 12 0.614680 1 Xe pz + 14 0.551894 1 Xe py 11 0.339125 1 Xe py + 13 0.332479 1 Xe px 10 0.204301 1 Xe px + 9 -0.180147 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.351132D+00 + MO Center= -7.9D-16, -2.3D-16, -2.6D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.062110 1 Xe px 10 0.652641 1 Xe px + 15 -0.482403 1 Xe pz 12 -0.296425 1 Xe pz + 14 0.234526 1 Xe py 7 -0.191272 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.442009D+00 + MO Center= -7.0D-17, 3.0D-17, -2.9D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.007026 1 Xe dyy 33 -0.829164 1 Xe dzz + 25 -0.402587 1 Xe dyy 27 0.331482 1 Xe dzz + 28 -0.177862 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.442009D+00 + MO Center= 7.5D-16, 4.9D-16, -3.9D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.025689 1 Xe dxx 33 -0.650248 1 Xe dzz + 30 -0.503119 1 Xe dxz 22 -0.410048 1 Xe dxx + 31 -0.375440 1 Xe dyy 27 0.259955 1 Xe dzz + 24 0.201136 1 Xe dxz 25 0.150093 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.442009D+00 + MO Center= 4.1D-17, 3.8D-16, 9.3D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.848019 1 Xe dxy 23 -0.738798 1 Xe dxy + 32 -0.215843 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.442009D+00 + MO Center= 2.2D-16, -1.5D-16, 5.7D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.424788 1 Xe dyz 30 -1.137841 1 Xe dxz + 26 -0.569599 1 Xe dyz 24 0.454884 1 Xe dxz + 29 0.235239 1 Xe dxy 28 -0.173286 1 Xe dxx + 33 0.151687 1 Xe dzz + + Vector 23 Occ=1.000000D+00 E=-2.442009D+00 + MO Center= 7.9D-16, 6.4D-16, -3.1D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.385895 1 Xe dxz 32 1.187570 1 Xe dyz + 24 -0.554051 1 Xe dxz 26 -0.474765 1 Xe dyz + 28 0.214202 1 Xe dxx 33 -0.169472 1 Xe dzz + + Vector 24 Occ=1.000000D+00 E=-7.488725D-01 + MO Center= -1.8D-15, -7.5D-15, -5.4D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.703752 1 Xe s 4 0.595275 1 Xe s + 6 -0.448710 1 Xe s 3 -0.284429 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.531754D-01 + MO Center= -4.9D-15, -6.1D-15, 1.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.789701 1 Xe pz 15 0.468460 1 Xe pz + 16 -0.465376 1 Xe px 13 -0.276066 1 Xe px + 17 0.231332 1 Xe py 12 0.211206 1 Xe pz + 21 0.195056 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.531754D-01 + MO Center= 1.6D-14, 8.4D-15, 1.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.767803 1 Xe px 13 0.455470 1 Xe px + 17 0.448422 1 Xe py 18 0.321112 1 Xe pz + 14 0.266009 1 Xe py 10 0.205349 1 Xe px + 15 0.190487 1 Xe pz 19 0.189647 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.531754D-01 + MO Center= -7.4D-15, -1.3D-15, -1.5D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.799449 1 Xe py 14 0.474243 1 Xe py + 18 -0.408627 1 Xe pz 16 -0.296008 1 Xe px + 15 -0.242402 1 Xe pz 11 0.213813 1 Xe py + 20 0.197464 1 Xe py 13 -0.175596 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.834933D-01 + MO Center= -2.8D-13, -5.6D-13, 1.1D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.967580 1 Xe s 5 1.742193 1 Xe s + 34 -1.237967 1 Xe dxx 37 -1.237967 1 Xe dyy + 39 -1.237967 1 Xe dzz 4 0.729758 1 Xe s + 28 0.661753 1 Xe dxx 31 0.661753 1 Xe dyy + 33 0.661753 1 Xe dzz 3 -0.387597 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.198097D-01 + MO Center= -1.2D-14, -1.7D-15, -3.2D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.187480 1 Xe pz 18 -1.076060 1 Xe pz + 19 0.528551 1 Xe px 16 -0.478958 1 Xe px + 15 -0.432976 1 Xe pz 20 -0.325049 1 Xe py + 17 0.294550 1 Xe py 13 -0.192719 1 Xe px + 12 -0.185059 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.198097D-01 + MO Center= 2.7D-13, 5.8D-13, 4.5D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.221458 1 Xe py 17 -1.106850 1 Xe py + 19 0.542740 1 Xe px 16 -0.491815 1 Xe px + 14 -0.445365 1 Xe py 13 -0.197892 1 Xe px + 11 -0.190354 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 2.198097D-01 + MO Center= 1.3D-14, 5.0D-14, -1.9D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.105079 1 Xe px 16 -1.001391 1 Xe px + 21 -0.613528 1 Xe pz 18 0.555961 1 Xe pz + 20 -0.444428 1 Xe py 13 -0.402931 1 Xe px + 17 0.402728 1 Xe py 15 0.223703 1 Xe pz + 10 -0.172217 1 Xe px 14 0.162046 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.175030D-01 + MO Center= 2.1D-17, 1.9D-15, -7.6D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.795914 1 Xe dyz 32 0.610601 1 Xe dyz + 35 -0.267707 1 Xe dxy 26 -0.217115 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 3.175030D-01 + MO Center= 6.3D-15, 2.0D-16, -4.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.815103 1 Xe dxz 30 0.617125 1 Xe dxz + 24 -0.219435 1 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.175030D-01 + MO Center= -1.8D-15, -6.9D-14, 2.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.797559 1 Xe dxy 29 0.611160 1 Xe dxy + 38 0.265658 1 Xe dyz 23 -0.217314 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 3.175030D-01 + MO Center= -3.0D-15, 6.1D-15, -1.1D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.927144 1 Xe dyy 34 0.889457 1 Xe dxx + 31 -0.315224 1 Xe dyy 28 0.302411 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 3.175030D-01 + MO Center= -2.5D-15, -1.3D-15, 1.4D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.048798 1 Xe dzz 34 -0.557065 1 Xe dxx + 37 -0.491734 1 Xe dyy 33 0.356586 1 Xe dzz + 28 -0.189399 1 Xe dxx 31 -0.167187 1 Xe dyy + + Vector 37 Occ=0.000000D+00 E= 1.179947D+00 + MO Center= 5.7D-16, 1.9D-15, 3.9D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.822932 1 Xe s 34 -2.754011 1 Xe dxx + 37 -2.754011 1 Xe dyy 39 -2.754011 1 Xe dzz + 28 1.546460 1 Xe dxx 31 1.546460 1 Xe dyy + 33 1.546460 1 Xe dzz 5 -1.390073 1 Xe s + 4 1.331498 1 Xe s 2 -0.151989 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.6s wall: 14.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 9 8 11 + overlap 1.000 1.000 0.953 0.964 0.943 1.000 0.746 0.762 0.984 0.626 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 14 13 10 15 16 18 17 19 20 + overlap 0.731 0.719 0.934 0.850 1.000 0.937 0.923 0.986 0.761 0.742 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 23 23 24 26 25 27 28 30 31 + overlap 0.959 0.683 0.700 1.000 0.955 0.953 0.913 1.000 0.833 0.945 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 33 32 34 36 35 37 38 39 + overlap 0.888 0.807 0.714 0.716 0.998 0.998 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.53E-4 2.54E-4 2.55E-4 5.10E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:xcrho 45 52 60 0.31 0.31 0.32 0.31 0.31 0.33 5.44E-3 0.0 0.0 0.0 +dft:tabcd 45 52 58 0.20 0.20 0.21 0.20 0.20 0.21 3.66E-3 0.0 0.0 0.0 +dft:ebf 45 52 60 4.70E-2 4.95E-2 5.50E-2 4.89E-2 4.99E-2 5.20E-2 8.66E-4 0.0 0.0 0.0 +dft:excf 45 52 58 4.70E-2 5.02E-2 5.30E-2 4.74E-2 5.07E-2 5.33E-2 9.19E-4 0.0 0.0 0.0 +dft:diag 11 11 11 3.00E-3 3.00E-3 3.00E-3 2.81E-3 2.81E-3 2.81E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.27E-5 4.40E-5 4.58E-5 9.16E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 1.60E-3 1.60E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 5.11E-3 5.12E-3 5.12E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:dgemm 76 76 76 6.00E-3 6.00E-3 6.00E-3 4.77E-3 4.86E-3 4.89E-3 6.43E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.25E-3 1.20E-2 1.23E-2 1.23E-2 1.23E-2 1.23E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.67D-04s + + + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.460000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F T 0.000000 0.000000 + 27 F F T T F 0.000000 0.540000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 T T F F F 1.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -30075,12 +50635,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PWB6K Method XC Functional + Hartree-Fock (Exact) Exchange 0.460 + PWB6K GGA Exchange Functional 0.540 + PWB6K Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -30092,7 +50654,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -30107,7 +50669,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -30116,18 +50678,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.46000000 Hartree-Fock Exchange - 1.00000000 PWB6K (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -30136,127 +50692,145 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 107.0 + Time prior to 1st pass: 107.0 - Time after variat. SCF: 1281.4 - Time prior to 1st pass: 1281.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7235.7280978895 -7.24D+03 9.49D-03 7.73D-01 1283.9 - d= 0,ls=0.0,diis 2 -7235.7304592254 -2.36D-03 2.81D-03 1.53D-03 1286.5 - d= 0,ls=0.0,diis 3 -7235.7306386568 -1.79D-04 8.93D-04 3.41D-04 1289.1 - d= 0,ls=0.0,diis 4 -7235.7306797888 -4.11D-05 2.60D-05 1.54D-07 1291.6 - d= 0,ls=0.0,diis 5 -7235.7306798115 -2.27D-08 2.11D-06 4.82D-10 1294.2 + d= 0,ls=0.0,diis 1 -7235.7280978857 -7.24D+03 4.74D-03 1.93D-01 107.3 + 4.74D-03 1.93D-01 + d= 0,ls=0.0,diis 2 -7235.7304592228 -2.36D-03 1.41D-03 3.83D-04 107.5 + 1.41D-03 3.83D-04 + d= 0,ls=0.0,diis 3 -7235.7306386551 -1.79D-04 4.47D-04 8.52D-05 107.7 + 4.47D-04 8.52D-05 + d= 0,ls=0.0,diis 4 -7235.7306797872 -4.11D-05 1.30D-05 3.84D-08 108.0 + 1.30D-05 3.84D-08 + d= 0,ls=0.0,diis 5 -7235.7306798099 -2.27D-08 1.06D-06 1.20D-10 108.2 + 1.06D-06 1.20D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7235.730679811544 - One electron energy = -9932.276882907365 - Coulomb energy = 2879.912529859446 - Exchange-Corr. energy = -183.366326763626 + Total DFT energy = -7235.730679809938 + One electron energy = -9932.276883573746 + Coulomb energy = 2879.912530544173 + Exchange-Corr. energy = -183.366326780365 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000033293 - Total iterative time = 12.8s + Total iterative time = 1.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.526064D+00 - MO Center= -3.3D-16, 4.3D-17, 2.9D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.526064D+00 + MO Center= 6.0D-17, 5.3D-16, -3.9D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.914477 1 Xe px 15 0.750950 1 Xe pz - 10 0.561369 1 Xe px 12 0.460985 1 Xe pz - 7 -0.164467 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-5.526064D+00 - MO Center= -3.8D-16, -3.8D-17, -1.8D-16, r^2= 1.9D-01 + 14 0.953421 1 Xe py 15 -0.620588 1 Xe pz + 11 0.585275 1 Xe py 12 -0.380960 1 Xe pz + 13 -0.350009 1 Xe px 10 -0.214859 1 Xe px + 8 -0.171471 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.526064D+00 + MO Center= 2.2D-17, -5.6D-16, -4.4D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.921971 1 Xe pz 13 -0.733209 1 Xe px - 12 0.565969 1 Xe pz 10 -0.450094 1 Xe px - 14 -0.170359 1 Xe py 9 -0.165815 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.536806D+00 - MO Center= -3.1D-16, -2.6D-16, 6.4D-16, r^2= 2.5D-01 + 13 1.119790 1 Xe px 10 0.687404 1 Xe px + 14 0.403202 1 Xe py 11 0.247513 1 Xe py + 7 -0.201392 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.536806D+00 + MO Center= 2.1D-16, -2.1D-16, 4.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.669402 1 Xe dyz 29 -0.833667 1 Xe dxy - 26 -0.666436 1 Xe dyz 23 0.332805 1 Xe dxy - - Vector 20 Occ=2.000000D+00 E=-2.536806D+00 - MO Center= -5.9D-16, -2.0D-18, -3.9D-16, r^2= 2.5D-01 + 33 1.066342 1 Xe dzz 28 -0.647295 1 Xe dxx + 27 -0.425691 1 Xe dzz 31 -0.419047 1 Xe dyy + 22 0.258404 1 Xe dxx 25 0.167286 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.536806D+00 + MO Center= -7.8D-17, 2.5D-16, 2.5D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.540084 1 Xe dxy 32 0.800776 1 Xe dyz - 30 0.688810 1 Xe dxz 23 -0.614812 1 Xe dxy - 26 -0.319675 1 Xe dyz 24 -0.274977 1 Xe dxz - - Vector 21 Occ=2.000000D+00 E=-2.536806D+00 - MO Center= 3.7D-16, 9.3D-17, -9.2D-17, r^2= 2.5D-01 + 29 1.619069 1 Xe dxy 32 0.686245 1 Xe dyz + 23 -0.646343 1 Xe dxy 30 0.311385 1 Xe dxz + 28 -0.292781 1 Xe dxx 26 -0.273954 1 Xe dyz + 31 0.248505 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.536806D+00 + MO Center= -7.7D-17, -1.5D-16, -2.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.729507 1 Xe dxz 24 -0.690431 1 Xe dxz - 29 -0.645875 1 Xe dxy 23 0.257838 1 Xe dxy - 32 -0.241162 1 Xe dyz - - Vector 22 Occ=2.000000D+00 E=-2.536806D+00 - MO Center= 9.0D-17, 2.8D-16, -9.4D-18, r^2= 2.5D-01 + 31 0.959497 1 Xe dyy 28 -0.808253 1 Xe dxx + 29 -0.485288 1 Xe dxy 25 -0.383038 1 Xe dyy + 22 0.322660 1 Xe dxx 32 -0.239338 1 Xe dyz + 23 0.193730 1 Xe dxy 33 -0.151245 1 Xe dzz + + Vector 22 Occ=1.000000D+00 E=-2.536806D+00 + MO Center= 2.8D-17, -1.5D-16, -2.6D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.071095 1 Xe dxx 31 -0.614396 1 Xe dyy - 33 -0.456699 1 Xe dzz 22 -0.427588 1 Xe dxx - 25 0.245271 1 Xe dyy 27 0.182317 1 Xe dzz - - Vector 23 Occ=2.000000D+00 E=-2.536806D+00 - MO Center= 6.8D-17, -4.6D-16, 4.5D-16, r^2= 2.5D-01 + 32 1.510543 1 Xe dyz 29 -0.783050 1 Xe dxy + 30 0.768403 1 Xe dxz 26 -0.603019 1 Xe dyz + 23 0.312599 1 Xe dxy 24 -0.306751 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.536806D+00 + MO Center= -3.4D-16, 2.0D-16, 2.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.976576 1 Xe dzz 31 -0.883918 1 Xe dyy - 27 -0.389856 1 Xe dzz 25 0.352866 1 Xe dyy - - Vector 24 Occ=2.000000D+00 E=-8.056858D-01 - MO Center= 2.6D-15, 1.1D-15, 4.9D-16, r^2= 1.2D+00 + 30 1.672889 1 Xe dxz 32 -0.816752 1 Xe dyz + 24 -0.667828 1 Xe dxz 26 0.326053 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-8.056858D-01 + MO Center= 6.1D-16, -1.8D-15, -7.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.702146 1 Xe s 4 0.573714 1 Xe s 6 -0.455422 1 Xe s 3 -0.281850 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.864804D-01 - MO Center= 2.1D-15, -3.4D-15, -8.5D-15, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.864804D-01 + MO Center= 2.8D-15, 1.2D-15, -8.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.946330 1 Xe py 14 0.560803 1 Xe py - 11 0.252494 1 Xe py 20 0.232384 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-3.864804D-01 - MO Center= -5.0D-15, 2.6D-16, -1.0D-15, r^2= 1.7D+00 + 17 0.872276 1 Xe py 14 0.516918 1 Xe py + 16 0.327378 1 Xe px 11 0.232735 1 Xe py + 20 0.214199 1 Xe py 13 0.194007 1 Xe px + 18 -0.166068 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.864804D-01 + MO Center= -2.6D-15, 2.5D-15, -2.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.945737 1 Xe px 13 0.560452 1 Xe px - 10 0.252336 1 Xe px 19 0.232239 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-3.864804D-01 - MO Center= -5.0D-16, 2.7D-15, 9.0D-16, r^2= 1.7D+00 + 16 0.864595 1 Xe px 13 0.512367 1 Xe px + 17 -0.353466 1 Xe py 10 0.230686 1 Xe px + 19 0.212313 1 Xe px 14 -0.209467 1 Xe py + 18 -0.152171 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.864804D-01 + MO Center= 1.6D-15, -3.3D-15, 6.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.945704 1 Xe pz 15 0.560432 1 Xe pz - 12 0.252327 1 Xe pz 21 0.232231 1 Xe pz - + 18 0.919176 1 Xe pz 15 0.544712 1 Xe pz + 12 0.245249 1 Xe pz 21 0.225716 1 Xe pz + 16 0.202283 1 Xe px + Vector 28 Occ=0.000000D+00 E= 2.074008D-01 - MO Center= -7.3D-13, 1.2D-12, 3.3D-13, r^2= 4.2D+00 + MO Center= -3.3D-13, -3.1D-13, 5.5D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.023530 1 Xe s 5 1.732293 1 Xe s @@ -30264,85 +50838,75 @@ set dft:direct F 39 -1.265096 1 Xe dzz 4 0.740666 1 Xe s 28 0.674992 1 Xe dxx 31 0.674992 1 Xe dyy 33 0.674992 1 Xe dzz 3 -0.387435 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.436629D-01 - MO Center= 5.9D-13, -1.2D-12, -3.2D-13, r^2= 5.0D+00 + MO Center= -1.1D-17, 3.1D-14, -1.2D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.167919 1 Xe py 17 -1.057498 1 Xe py - 19 -0.554440 1 Xe px 16 0.502020 1 Xe px - 14 -0.425061 1 Xe py 21 0.352436 1 Xe pz - 18 -0.319115 1 Xe pz 13 0.201787 1 Xe px - 11 -0.181413 1 Xe py - + 21 1.296622 1 Xe pz 18 -1.174033 1 Xe pz + 15 -0.471902 1 Xe pz 20 -0.336348 1 Xe py + 17 0.304548 1 Xe py 12 -0.201404 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 2.436629D-01 - MO Center= 1.1D-14, 3.1D-14, -1.8D-14, r^2= 5.0D+00 + MO Center= 6.0D-14, 3.2D-13, 7.8D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.124729 1 Xe pz 18 -1.018392 1 Xe pz - 20 -0.560358 1 Xe py 17 0.507379 1 Xe py - 19 -0.465438 1 Xe px 16 0.421434 1 Xe px - 15 -0.409342 1 Xe pz 14 0.203941 1 Xe py - 12 -0.174704 1 Xe pz 13 0.169395 1 Xe px - + 20 1.275466 1 Xe py 17 -1.154877 1 Xe py + 14 -0.464202 1 Xe py 21 0.323851 1 Xe pz + 18 -0.293233 1 Xe pz 19 0.252896 1 Xe px + 16 -0.228986 1 Xe px 11 -0.198118 1 Xe py + Vector 31 Occ=0.000000D+00 E= 2.436629D-01 - MO Center= 1.2D-13, 3.5D-14, 7.3D-14, r^2= 5.0D+00 + MO Center= 2.6D-13, 4.0D-14, -7.1D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.127658 1 Xe px 16 -1.021044 1 Xe px - 21 0.637513 1 Xe pz 18 -0.577239 1 Xe pz - 13 -0.410408 1 Xe px 20 0.342948 1 Xe py - 17 -0.310524 1 Xe py 15 -0.232021 1 Xe pz - 10 -0.175159 1 Xe px - + 19 1.315447 1 Xe px 16 -1.191079 1 Xe px + 13 -0.478753 1 Xe px 20 -0.236021 1 Xe py + 17 0.213707 1 Xe py 10 -0.204329 1 Xe px + Vector 32 Occ=0.000000D+00 E= 3.501235D-01 - MO Center= -4.8D-15, -4.0D-15, 1.6D-15, r^2= 1.9D+00 + MO Center= 1.3D-14, -5.7D-14, -1.9D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.934170 1 Xe dxx 38 0.731874 1 Xe dyz - 37 -0.629892 1 Xe dyy 28 0.317191 1 Xe dxx - 39 -0.304278 1 Xe dzz 32 0.248503 1 Xe dyz - 31 -0.213875 1 Xe dyy 35 0.194844 1 Xe dxy - + 35 1.631031 1 Xe dxy 38 -0.661748 1 Xe dyz + 29 0.553805 1 Xe dxy 36 0.454102 1 Xe dxz + 32 -0.224692 1 Xe dyz 23 -0.196635 1 Xe dxy + 30 0.154187 1 Xe dxz + Vector 33 Occ=0.000000D+00 E= 3.501235D-01 - MO Center= -1.4D-15, -6.4D-15, -7.0D-15, r^2= 1.9D+00 + MO Center= 5.7D-15, -8.9D-15, 6.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.430117 1 Xe dxy 36 -0.746352 1 Xe dxz - 29 0.485586 1 Xe dxy 39 -0.398978 1 Xe dzz - 38 -0.391488 1 Xe dyz 37 0.333014 1 Xe dyy - 30 -0.253419 1 Xe dxz 23 -0.172413 1 Xe dxy - + 38 1.691893 1 Xe dyz 35 0.618858 1 Xe dxy + 32 0.574471 1 Xe dyz 36 0.242724 1 Xe dxz + 29 0.210129 1 Xe dxy 26 -0.203972 1 Xe dyz + Vector 34 Occ=0.000000D+00 E= 3.501235D-01 - MO Center= 4.7D-15, 1.1D-15, -3.1D-15, r^2= 1.9D+00 + MO Center= -8.3D-15, -2.0D-14, 7.1D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.513483 1 Xe dxz 35 0.613896 1 Xe dxy - 30 0.513893 1 Xe dxz 38 0.491691 1 Xe dyz - 37 0.337983 1 Xe dyy 39 -0.283499 1 Xe dzz - 29 0.208444 1 Xe dxy 24 -0.182463 1 Xe dxz - 32 0.166950 1 Xe dyz - + 36 1.743348 1 Xe dxz 30 0.591942 1 Xe dxz + 35 -0.510996 1 Xe dxy 24 -0.210176 1 Xe dxz + 29 -0.173505 1 Xe dxy + Vector 35 Occ=0.000000D+00 E= 3.501235D-01 - MO Center= 2.7D-15, -5.0D-14, -4.5D-14, r^2= 1.9D+00 + MO Center= -9.7D-15, 1.5D-16, -7.6D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.528806 1 Xe dyz 36 -0.656028 1 Xe dxz - 32 0.519095 1 Xe dyz 34 -0.377715 1 Xe dxx - 37 0.352597 1 Xe dyy 30 -0.222750 1 Xe dxz - 26 -0.184311 1 Xe dyz - + 34 1.022449 1 Xe dxx 39 -0.716282 1 Xe dzz + 28 0.347165 1 Xe dxx 37 -0.306166 1 Xe dyy + 33 -0.243209 1 Xe dzz + Vector 36 Occ=0.000000D+00 E= 3.501235D-01 - MO Center= 1.0D-15, -1.9D-15, -2.1D-15, r^2= 1.9D+00 + MO Center= -6.8D-16, 4.3D-15, 8.9D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.918041 1 Xe dxy 39 0.876754 1 Xe dzz - 37 -0.596028 1 Xe dyy 29 0.311714 1 Xe dxy - 33 0.297696 1 Xe dzz 34 -0.280726 1 Xe dxx - 31 -0.202377 1 Xe dyy 38 0.191038 1 Xe dyz - + 37 1.003849 1 Xe dyy 39 -0.767073 1 Xe dzz + 31 0.340850 1 Xe dyy 33 -0.260454 1 Xe dzz + 34 -0.236776 1 Xe dxx + Vector 37 Occ=0.000000D+00 E= 1.225701D+00 - MO Center= 3.2D-15, -4.9D-15, -8.0D-16, r^2= 2.8D+00 + MO Center= 1.4D-15, 1.3D-15, -1.0D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.790565 1 Xe s 34 -2.752361 1 Xe dxx @@ -30350,22 +50914,335 @@ set dft:direct F 28 1.577797 1 Xe dxx 31 1.577797 1 Xe dyy 33 1.577797 1 Xe dzz 5 -1.437457 1 Xe s 4 1.392414 1 Xe s 2 -0.150748 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.526064D+00 + MO Center= -3.1D-16, -3.1D-16, -4.7D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.067312 1 Xe pz 12 0.655190 1 Xe pz + 14 0.510604 1 Xe py 11 0.313444 1 Xe py + 9 -0.191954 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.526064D+00 + MO Center= -4.9D-16, -8.7D-18, -8.7D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.941727 1 Xe py 11 0.578097 1 Xe py + 13 0.516197 1 Xe px 15 -0.513165 1 Xe pz + 10 0.316877 1 Xe px 12 -0.315016 1 Xe pz + 8 -0.169368 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.536806D+00 + MO Center= -3.1D-16, 5.2D-17, -6.2D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.836854 1 Xe dxy 23 -0.733284 1 Xe dxy + 32 0.290318 1 Xe dyz + + Vector 20 Occ=1.000000D+00 E=-2.536806D+00 + MO Center= -3.9D-16, -2.9D-16, 5.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.062240 1 Xe dxx 33 -0.665555 1 Xe dzz + 22 -0.424053 1 Xe dxx 31 -0.396686 1 Xe dyy + 27 0.265694 1 Xe dzz 25 0.158360 1 Xe dyy + 29 -0.154644 1 Xe dxy + + Vector 21 Occ=1.000000D+00 E=-2.536806D+00 + MO Center= 2.0D-17, 1.6D-16, -2.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.767964 1 Xe dyz 26 -0.705783 1 Xe dyz + 30 -0.309751 1 Xe dxz 29 -0.269625 1 Xe dxy + 33 0.229475 1 Xe dzz 31 -0.209386 1 Xe dyy + + Vector 22 Occ=1.000000D+00 E=-2.536806D+00 + MO Center= -1.7D-16, 5.2D-16, 5.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.974313 1 Xe dyy 33 -0.806016 1 Xe dzz + 32 0.442896 1 Xe dyz 25 -0.388952 1 Xe dyy + 27 0.321767 1 Xe dzz 26 -0.176807 1 Xe dyz + 28 -0.168297 1 Xe dxx + + Vector 23 Occ=1.000000D+00 E=-2.536806D+00 + MO Center= 3.8D-16, 1.0D-16, 3.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.834243 1 Xe dxz 24 -0.732242 1 Xe dxz + 32 0.274450 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-8.056858D-01 + MO Center= 1.2D-15, -2.8D-15, -5.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.702146 1 Xe s 4 0.573714 1 Xe s + 6 -0.455422 1 Xe s 3 -0.281850 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.864804D-01 + MO Center= 8.5D-16, 1.7D-15, 2.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.903831 1 Xe py 14 0.535618 1 Xe py + 11 0.241155 1 Xe py 18 0.223235 1 Xe pz + 20 0.221948 1 Xe py 16 -0.169929 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.864804D-01 + MO Center= 3.0D-16, -1.0D-15, -2.5D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.865736 1 Xe pz 15 0.513043 1 Xe pz + 16 -0.274984 1 Xe px 17 -0.265526 1 Xe py + 12 0.230991 1 Xe pz 21 0.212593 1 Xe pz + 13 -0.162958 1 Xe px 14 -0.157353 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.864804D-01 + MO Center= -3.0D-17, -2.7D-15, -4.5D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.889453 1 Xe px 13 0.527098 1 Xe px + 18 0.310300 1 Xe pz 10 0.237319 1 Xe px + 19 0.218418 1 Xe px 15 0.183887 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 2.074008D-01 + MO Center= -4.1D-14, 3.2D-13, -2.2D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.023530 1 Xe s 5 1.732293 1 Xe s + 34 -1.265096 1 Xe dxx 37 -1.265096 1 Xe dyy + 39 -1.265096 1 Xe dzz 4 0.740666 1 Xe s + 28 0.674992 1 Xe dxx 31 0.674992 1 Xe dyy + 33 0.674992 1 Xe dzz 3 -0.387435 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.436629D-01 + MO Center= 1.0D-13, -1.9D-13, 1.5D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.961492 1 Xe py 17 -0.870588 1 Xe py + 21 -0.808650 1 Xe pz 18 0.732197 1 Xe pz + 19 -0.466119 1 Xe px 16 0.422050 1 Xe px + 14 -0.349932 1 Xe py 15 0.294306 1 Xe pz + 13 0.169643 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 2.436629D-01 + MO Center= 4.4D-14, -1.0D-13, -1.4D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.066330 1 Xe pz 18 -0.965514 1 Xe pz + 20 0.763567 1 Xe py 17 -0.691376 1 Xe py + 15 -0.388088 1 Xe pz 14 -0.277898 1 Xe py + 19 -0.274873 1 Xe px 16 0.248885 1 Xe px + 12 -0.165633 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 2.436629D-01 + MO Center= -9.1D-14, -4.7D-14, 8.1D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.225898 1 Xe px 16 -1.109996 1 Xe px + 20 0.536793 1 Xe py 17 -0.486042 1 Xe py + 13 -0.446162 1 Xe px 14 -0.195364 1 Xe py + 10 -0.190419 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 3.501235D-01 + MO Center= -9.0D-15, 2.0D-14, -7.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.704058 1 Xe dxy 36 -0.632711 1 Xe dxz + 29 0.578601 1 Xe dxy 30 -0.214833 1 Xe dxz + 23 -0.205439 1 Xe dxy + + Vector 33 Occ=0.000000D+00 E= 3.501235D-01 + MO Center= 6.1D-17, 1.8D-15, 3.4D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817058 1 Xe dyz 32 0.616970 1 Xe dyz + 26 -0.219062 1 Xe dyz + + Vector 34 Occ=0.000000D+00 E= 3.501235D-01 + MO Center= -5.8D-15, 3.1D-15, 8.6D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.703335 1 Xe dxz 35 0.632861 1 Xe dxy + 30 0.578356 1 Xe dxz 29 0.214883 1 Xe dxy + 24 -0.205352 1 Xe dxz + + Vector 35 Occ=0.000000D+00 E= 3.501235D-01 + MO Center= -1.5D-15, -3.9D-16, 3.2D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.994951 1 Xe dxx 39 -0.786704 1 Xe dzz + 28 0.337829 1 Xe dxx 33 -0.267120 1 Xe dzz + 37 -0.208246 1 Xe dyy + + Vector 36 Occ=0.000000D+00 E= 3.501235D-01 + MO Center= 2.4D-15, 4.2D-15, 2.6D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.028627 1 Xe dyy 39 -0.694650 1 Xe dzz + 31 0.349263 1 Xe dyy 34 -0.333977 1 Xe dxx + 33 -0.235864 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.225701D+00 + MO Center= 4.2D-17, -1.7D-15, -7.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.790565 1 Xe s 34 -2.752361 1 Xe dxx + 37 -2.752361 1 Xe dyy 39 -2.752361 1 Xe dzz + 28 1.577797 1 Xe dxx 31 1.577797 1 Xe dyy + 33 1.577797 1 Xe dzz 5 -1.437457 1 Xe s + 4 1.392414 1 Xe s 2 -0.150748 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.7s wall: 14.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 9 8 7 12 + overlap 1.000 1.000 0.899 0.828 0.730 1.000 0.940 0.901 0.867 0.827 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 14 13 10 15 17 18 16 20 19 + overlap 0.643 0.838 0.980 0.948 1.000 0.959 0.731 0.693 0.703 0.889 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 21 23 24 25 27 26 28 29 30 + overlap 0.673 0.765 0.820 1.000 0.777 0.770 0.797 1.000 0.773 0.696 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.831 0.751 0.935 0.802 0.995 0.995 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.57E-4 2.58E-4 2.59E-4 5.18E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:xcrho 35 51 80 0.30 0.31 0.33 0.30 0.31 0.33 4.07E-3 0.0 0.0 0.0 +dft:tabcd 35 51 80 0.19 0.20 0.21 0.20 0.20 0.21 2.63E-3 0.0 0.0 0.0 +dft:ebf 35 51 80 4.70E-2 5.17E-2 5.70E-2 4.76E-2 4.98E-2 5.18E-2 6.47E-4 0.0 0.0 0.0 +dft:excf 35 51 80 4.80E-2 5.20E-2 5.80E-2 4.95E-2 5.14E-2 5.38E-2 6.73E-4 0.0 0.0 0.0 +dft:diag 11 11 11 3.00E-3 3.00E-3 3.00E-3 2.82E-3 2.82E-3 2.83E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.10E-5 4.20E-5 4.41E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.25E-3 3.00E-3 1.61E-3 1.61E-3 1.62E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.25E-3 5.00E-3 5.10E-3 5.10E-3 5.10E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:dgemm 76 76 76 5.00E-3 6.50E-3 8.00E-3 4.79E-3 4.88E-3 4.91E-3 6.46E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 1.00E-2 1.20E-2 1.22E-2 1.22E-2 1.22E-2 1.22E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.30D+02 + with a timing overhead of 1.65D-04s + + + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.614413 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F T 0.000000 0.000000 + 32 F F T T F 0.000000 0.385587 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 T T F F F 1.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -30383,12 +51260,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + dlDF Method XC Functional + Hartree-Fock (Exact) Exchange 0.614 + dlDF Exchange Functional 0.386 + dlDF Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -30400,7 +51279,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -30415,7 +51294,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -30424,18 +51303,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.61441290 Hartree-Fock Exchange - 1.00000000 DLDF (K Pernal, R Podeszwa, K Patkowski, K Szalewicz, Phys.Rev.Lett. 103, 263201 (2009) doi:10.1103/PhysRevLett.103.263201) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -30444,129 +51317,144 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 108.4 + Time prior to 1st pass: 108.4 - Time after variat. SCF: 1296.0 - Time prior to 1st pass: 1296.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7237.6247437506 -7.24D+03 6.06D-03 3.73D-01 1298.6 - d= 0,ls=0.0,diis 2 -7237.6258312479 -1.09D-03 1.42D-03 4.33D-04 1301.1 - d= 0,ls=0.0,diis 3 -7237.6258816429 -5.04D-05 3.92D-04 6.82D-05 1303.6 - d= 0,ls=0.0,diis 4 -7237.6258892956 -7.65D-06 2.95D-05 1.14D-07 1306.1 - d= 0,ls=0.0,diis 5 -7237.6258893223 -2.67D-08 1.95D-06 4.09D-10 1308.6 + d= 0,ls=0.0,diis 1 -7237.6247431327 -7.24D+03 3.03D-03 9.33D-02 108.6 + 3.03D-03 9.33D-02 + d= 0,ls=0.0,diis 2 -7237.6258306397 -1.09D-03 7.12D-04 1.08D-04 108.9 + 7.12D-04 1.08D-04 + d= 0,ls=0.0,diis 3 -7237.6258816527 -5.10D-05 1.96D-04 1.70D-05 109.1 + 1.96D-04 1.70D-05 + d= 0,ls=0.0,diis 4 -7237.6258892989 -7.65D-06 1.48D-05 2.86D-08 109.3 + 1.48D-05 2.86D-08 + d= 0,ls=0.0,diis 5 -7237.6258893257 -2.68D-08 9.75D-07 1.03D-10 109.6 + 9.75D-07 1.03D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7237.625889322288 - One electron energy = -9931.669966252066 - Coulomb energy = 2879.296700405210 - Exchange-Corr. energy = -185.252623475432 + Total DFT energy = -7237.625889325681 + One electron energy = -9931.669960693578 + Coulomb energy = 2879.296694688197 + Exchange-Corr. energy = -185.252623320299 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000036676 - Total iterative time = 12.6s + Total iterative time = 1.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.675543D+00 - MO Center= 3.8D-16, 1.0D-16, -2.6D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.675543D+00 + MO Center= -2.1D-15, 3.3D-16, 1.6D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.108357 1 Xe py 11 0.679422 1 Xe py - 15 0.403472 1 Xe pz 12 0.247328 1 Xe pz - 8 -0.198919 1 Xe py 13 0.164907 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-5.675543D+00 - MO Center= -2.3D-16, -8.9D-17, -3.5D-16, r^2= 1.9D-01 + 13 1.058231 1 Xe px 10 0.648694 1 Xe px + 15 0.469077 1 Xe pz 12 0.287543 1 Xe pz + 14 0.280276 1 Xe py 7 -0.189923 1 Xe px + 11 0.171809 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.675543D+00 + MO Center= -1.1D-16, -5.7D-16, 4.8D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.178218 1 Xe px 10 0.722246 1 Xe px - 7 -0.211457 1 Xe px 14 -0.173857 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.626260D+00 - MO Center= 1.5D-18, -1.2D-17, 7.2D-18, r^2= 2.5D-01 + 15 1.045112 1 Xe pz 12 0.640653 1 Xe pz + 14 -0.457293 1 Xe py 13 -0.342146 1 Xe px + 11 -0.280320 1 Xe py 10 -0.209735 1 Xe px + 9 -0.187569 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.626260D+00 + MO Center= 1.1D-15, -2.6D-16, -1.1D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.733141 1 Xe dyz 26 -0.690335 1 Xe dyz - 29 0.658756 1 Xe dxy 23 -0.262392 1 Xe dxy - 30 0.230415 1 Xe dxz - - Vector 20 Occ=2.000000D+00 E=-2.626260D+00 - MO Center= -5.1D-16, -3.0D-18, 2.5D-16, r^2= 2.5D-01 + 28 1.019533 1 Xe dxx 33 -0.813235 1 Xe dzz + 22 -0.406095 1 Xe dxx 27 0.323923 1 Xe dzz + 31 -0.206298 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.626260D+00 + MO Center= -2.1D-16, 1.8D-16, 7.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.703649 1 Xe dxy 32 -0.691202 1 Xe dyz - 23 -0.678588 1 Xe dxy 30 0.316733 1 Xe dxz - 26 0.275316 1 Xe dyz - - Vector 21 Occ=2.000000D+00 E=-2.626260D+00 - MO Center= -1.1D-17, -3.8D-17, 1.9D-16, r^2= 2.5D-01 + 31 1.046142 1 Xe dyy 33 -0.694522 1 Xe dzz + 25 -0.416694 1 Xe dyy 28 -0.351620 1 Xe dxx + 27 0.276638 1 Xe dzz 30 0.263068 1 Xe dxz + + Vector 21 Occ=1.000000D+00 E=-2.626260D+00 + MO Center= -1.4D-16, -9.9D-17, -5.8D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.826407 1 Xe dxz 24 -0.727485 1 Xe dxz - 29 -0.381356 1 Xe dxy 23 0.151900 1 Xe dxy - - Vector 22 Occ=2.000000D+00 E=-2.626260D+00 - MO Center= -5.9D-17, 3.7D-16, -9.6D-18, r^2= 2.5D-01 + 29 1.682712 1 Xe dxy 32 0.757576 1 Xe dyz + 23 -0.670249 1 Xe dxy 26 -0.301754 1 Xe dyz + 30 -0.243504 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.626260D+00 + MO Center= 6.0D-17, -2.5D-16, -2.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.023974 1 Xe dxx 31 -0.801956 1 Xe dyy - 22 -0.407864 1 Xe dxx 25 0.319431 1 Xe dyy - 33 -0.222018 1 Xe dzz - - Vector 23 Occ=2.000000D+00 E=-2.626260D+00 - MO Center= -6.9D-17, -8.0D-17, 5.3D-17, r^2= 2.5D-01 + 32 1.641140 1 Xe dyz 29 -0.804234 1 Xe dxy + 26 -0.653690 1 Xe dyz 30 -0.370596 1 Xe dxz + 23 0.320338 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.626260D+00 + MO Center= 9.4D-16, 3.0D-16, -2.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.054850 1 Xe dzz 31 -0.721273 1 Xe dyy - 27 -0.420162 1 Xe dzz 28 -0.333577 1 Xe dxx - 25 0.287293 1 Xe dyy - - Vector 24 Occ=2.000000D+00 E=-8.534949D-01 - MO Center= 6.2D-16, -2.3D-15, -9.5D-15, r^2= 1.2D+00 + 30 1.794681 1 Xe dxz 24 -0.714848 1 Xe dxz + 32 0.458957 1 Xe dyz 26 -0.182809 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-8.534949D-01 + MO Center= -8.3D-16, 9.9D-16, -1.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.696994 1 Xe s 4 0.561355 1 Xe s 6 -0.471040 1 Xe s 3 -0.279822 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-4.173436D-01 - MO Center= -2.5D-15, 3.1D-15, -9.2D-15, r^2= 1.8D+00 + + Vector 25 Occ=1.000000D+00 E=-4.173436D-01 + MO Center= -5.4D-15, -8.1D-17, -3.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.932563 1 Xe py 14 0.553710 1 Xe py - 11 0.248940 1 Xe py 20 0.243034 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-4.173436D-01 - MO Center= -2.2D-15, 2.0D-15, 3.8D-15, r^2= 1.8D+00 + 17 0.842902 1 Xe py 14 0.500474 1 Xe py + 18 0.387220 1 Xe pz 15 0.229912 1 Xe pz + 11 0.225006 1 Xe py 20 0.219667 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-4.173436D-01 + MO Center= 3.2D-15, -5.0D-15, -4.5D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.892296 1 Xe pz 15 0.529802 1 Xe pz - 16 -0.273512 1 Xe px 12 0.238191 1 Xe pz - 21 0.232540 1 Xe pz 13 -0.162398 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-4.173436D-01 - MO Center= 8.2D-16, -4.3D-15, -1.8D-15, r^2= 1.8D+00 + 16 0.827519 1 Xe px 13 0.491340 1 Xe px + 18 0.337882 1 Xe pz 17 -0.277427 1 Xe py + 10 0.220899 1 Xe px 19 0.215658 1 Xe px + 15 0.200618 1 Xe pz 14 -0.164723 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-4.173436D-01 + MO Center= 9.0D-16, -4.1D-15, 4.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.893326 1 Xe px 13 0.530413 1 Xe px - 18 0.276691 1 Xe pz 10 0.238466 1 Xe px - 19 0.232808 1 Xe px 15 0.164286 1 Xe pz - - Vector 28 Occ=0.000000D+00 E= 2.003171D-01 - MO Center= 4.8D-14, 3.3D-13, 7.3D-13, r^2= 4.3D+00 + 18 0.782185 1 Xe pz 15 0.464423 1 Xe pz + 16 -0.419089 1 Xe px 17 -0.297437 1 Xe py + 13 -0.248834 1 Xe px 12 0.208798 1 Xe pz + 21 0.203844 1 Xe pz 14 -0.176604 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.003170D-01 + MO Center= 2.3D-13, -5.0D-14, -4.3D-13, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.130595 1 Xe s 5 1.709947 1 Xe s @@ -30574,98 +51462,416 @@ set dft:direct F 39 -1.316826 1 Xe dzz 4 0.762336 1 Xe s 28 0.701395 1 Xe dxx 31 0.701395 1 Xe dyy 33 0.701395 1 Xe dzz 3 -0.386518 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.424948D-01 - MO Center= 1.0D-14, -1.7D-13, 3.6D-14, r^2= 5.0D+00 + MO Center= -4.8D-14, -1.3D-13, 3.8D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.306263 1 Xe py 17 1.192467 1 Xe py - 14 0.480161 1 Xe py 21 0.281078 1 Xe pz - 18 -0.256591 1 Xe pz 11 0.204669 1 Xe py - + 21 -1.246094 1 Xe pz 18 1.137540 1 Xe pz + 20 0.463006 1 Xe py 15 0.458044 1 Xe pz + 17 -0.422671 1 Xe py 12 0.195242 1 Xe pz + 14 -0.170193 1 Xe py 19 0.151789 1 Xe px + Vector 30 Occ=0.000000D+00 E= 2.424948D-01 - MO Center= -7.8D-14, -4.5D-15, -1.3D-15, r^2= 5.0D+00 + MO Center= 1.1D-14, 9.1D-15, 4.4D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.335567 1 Xe px 16 1.219219 1 Xe px - 13 0.490933 1 Xe px 10 0.209261 1 Xe px - + 19 -0.939784 1 Xe px 16 0.857914 1 Xe px + 20 -0.849657 1 Xe py 17 0.775638 1 Xe py + 21 -0.430180 1 Xe pz 18 0.392704 1 Xe pz + 13 0.345449 1 Xe px 14 0.312320 1 Xe py + 15 0.158127 1 Xe pz + Vector 31 Occ=0.000000D+00 E= 2.424948D-01 - MO Center= 3.0D-14, -1.4D-13, -7.6D-13, r^2= 5.0D+00 + MO Center= -2.0D-13, 2.0D-13, 6.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.307886 1 Xe pz 18 1.193949 1 Xe pz - 15 0.480758 1 Xe pz 20 -0.279306 1 Xe py - 17 0.254974 1 Xe py 12 0.204924 1 Xe pz - + 19 -0.940176 1 Xe px 20 0.924053 1 Xe py + 16 0.858272 1 Xe px 17 -0.843554 1 Xe py + 13 0.345594 1 Xe px 14 -0.339667 1 Xe py + 21 0.228822 1 Xe pz 18 -0.208888 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 3.694956D-01 - MO Center= -9.0D-15, -1.6D-14, 7.1D-15, r^2= 1.9D+00 + MO Center= 1.8D-14, -2.2D-14, -1.2D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.609428 1 Xe dyz 36 0.762947 1 Xe dxz - 32 0.543871 1 Xe dyz 35 -0.334771 1 Xe dxy - 30 0.257821 1 Xe dxz 26 -0.192629 1 Xe dyz - + 35 1.268477 1 Xe dxy 38 -1.072541 1 Xe dyz + 36 0.738242 1 Xe dxz 29 0.428654 1 Xe dxy + 32 -0.362442 1 Xe dyz 30 0.249473 1 Xe dxz + 23 -0.151821 1 Xe dxy + Vector 33 Occ=0.000000D+00 E= 3.694956D-01 - MO Center= -4.4D-16, 3.8D-15, -1.5D-15, r^2= 1.9D+00 + MO Center= -8.0D-16, 4.2D-16, 7.6D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.419033 1 Xe dxy 34 -0.609726 1 Xe dxx - 29 0.479531 1 Xe dxy 37 0.398735 1 Xe dyy - 36 0.373405 1 Xe dxz 39 0.210991 1 Xe dzz - 28 -0.206044 1 Xe dxx 23 -0.169841 1 Xe dxy - + 38 1.454563 1 Xe dyz 35 1.040703 1 Xe dxy + 32 0.491538 1 Xe dyz 29 0.351683 1 Xe dxy + 36 0.325086 1 Xe dxz 26 -0.174093 1 Xe dyz + Vector 34 Occ=0.000000D+00 E= 3.694956D-01 - MO Center= -3.0D-16, 7.4D-15, 1.3D-14, r^2= 1.9D+00 + MO Center= -3.6D-15, -5.7D-16, 5.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.963674 1 Xe dyy 39 -0.742309 1 Xe dzz - 35 -0.463908 1 Xe dxy 31 0.325653 1 Xe dyy - 33 -0.250847 1 Xe dzz 34 -0.221365 1 Xe dxx - 36 -0.177735 1 Xe dxz 29 -0.156768 1 Xe dxy - + 36 1.629047 1 Xe dxz 35 -0.782543 1 Xe dxy + 30 0.550501 1 Xe dxz 29 -0.264443 1 Xe dxy + 24 -0.194977 1 Xe dxz 38 0.195812 1 Xe dyz + Vector 35 Occ=0.000000D+00 E= 3.694956D-01 - MO Center= 1.2D-15, 1.0D-15, 3.9D-15, r^2= 1.9D+00 + MO Center= 6.5D-18, -1.3D-16, 1.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.897622 1 Xe dxy 34 0.821125 1 Xe dxx - 39 -0.708850 1 Xe dzz 29 0.303332 1 Xe dxy - 36 0.297046 1 Xe dxz 28 0.277481 1 Xe dxx - 33 -0.239540 1 Xe dzz 38 0.178644 1 Xe dyz - + 39 1.049217 1 Xe dzz 37 -0.546379 1 Xe dyy + 34 -0.502838 1 Xe dxx 33 0.354560 1 Xe dzz + 31 -0.184637 1 Xe dyy 28 -0.169923 1 Xe dxx + Vector 36 Occ=0.000000D+00 E= 3.694956D-01 - MO Center= 1.8D-15, -7.7D-16, -1.5D-15, r^2= 1.9D+00 + MO Center= -2.9D-15, -3.5D-15, 2.2D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.569449 1 Xe dxz 38 -0.825308 1 Xe dyz - 30 0.530361 1 Xe dxz 35 -0.397305 1 Xe dxy - 32 -0.278895 1 Xe dyz 24 -0.187844 1 Xe dxz - + 34 0.921201 1 Xe dxx 37 -0.896082 1 Xe dyy + 28 0.311300 1 Xe dxx 31 -0.302811 1 Xe dyy + Vector 37 Occ=0.000000D+00 E= 1.243882D+00 - MO Center= 2.6D-16, -1.7D-15, -4.1D-15, r^2= 2.7D+00 + MO Center= -1.0D-15, 3.9D-16, 1.7D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.713354 1 Xe s 34 -2.740584 1 Xe dxx - 37 -2.740584 1 Xe dyy 39 -2.740584 1 Xe dzz + 6 5.713354 1 Xe s 34 -2.740585 1 Xe dxx + 37 -2.740585 1 Xe dyy 39 -2.740585 1 Xe dzz 28 1.609987 1 Xe dxx 31 1.609987 1 Xe dyy 33 1.609987 1 Xe dzz 5 -1.504757 1 Xe s 4 1.460744 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.675543D+00 + MO Center= 1.2D-15, -9.8D-16, -1.1D-15, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.136489 1 Xe px 10 0.696667 1 Xe px + 15 -0.356105 1 Xe pz 12 -0.218292 1 Xe pz + 7 -0.203968 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.675543D+00 + MO Center= 6.6D-16, 9.3D-17, -1.0D-15, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.073823 1 Xe pz 12 0.658252 1 Xe pz + 14 -0.388675 1 Xe py 13 0.338048 1 Xe px + 11 -0.238257 1 Xe py 10 0.207223 1 Xe px + 9 -0.192721 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.626260D+00 + MO Center= 1.6D-16, 3.1D-16, 5.7D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.972214 1 Xe dzz 28 -0.631387 1 Xe dxx + 29 -0.578237 1 Xe dxy 32 0.420183 1 Xe dyz + 27 -0.387247 1 Xe dzz 31 -0.340827 1 Xe dyy + 22 0.251490 1 Xe dxx 30 -0.246876 1 Xe dxz + 23 0.230320 1 Xe dxy 26 -0.167365 1 Xe dyz + + Vector 20 Occ=1.000000D+00 E=-2.626260D+00 + MO Center= 1.5D-16, -4.4D-17, 1.6D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.980338 1 Xe dxy 31 -0.793613 1 Xe dyy + 32 -0.647373 1 Xe dyz 30 0.463086 1 Xe dxz + 33 0.441005 1 Xe dzz 23 -0.390483 1 Xe dxy + 28 0.352608 1 Xe dxx 25 0.316108 1 Xe dyy + 26 0.257858 1 Xe dyz 24 -0.184454 1 Xe dxz + + Vector 21 Occ=1.000000D+00 E=-2.626260D+00 + MO Center= -1.2D-16, 7.0D-16, -1.5D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.097798 1 Xe dxy 28 -0.782822 1 Xe dxx + 31 0.631420 1 Xe dyy 32 -0.453697 1 Xe dyz + 23 -0.437269 1 Xe dxy 22 0.311809 1 Xe dxx + 25 -0.251504 1 Xe dyy 26 0.180714 1 Xe dyz + 33 0.151402 1 Xe dzz + + Vector 22 Occ=1.000000D+00 E=-2.626260D+00 + MO Center= -6.2D-17, -3.6D-16, 2.1D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.395692 1 Xe dyz 29 0.995513 1 Xe dxy + 30 -0.693943 1 Xe dxz 26 -0.555924 1 Xe dyz + 23 -0.396527 1 Xe dxy 24 0.276408 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.626260D+00 + MO Center= -4.6D-17, -1.5D-17, 2.8D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.650119 1 Xe dxz 32 0.861649 1 Xe dyz + 24 -0.657267 1 Xe dxz 26 -0.343207 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-8.534949D-01 + MO Center= 5.7D-16, 4.4D-15, -1.3D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.696994 1 Xe s 4 0.561355 1 Xe s + 6 -0.471040 1 Xe s 3 -0.279822 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.173436D-01 + MO Center= -6.7D-16, 9.9D-16, 8.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.873060 1 Xe py 14 0.518380 1 Xe py + 18 0.330925 1 Xe pz 11 0.233056 1 Xe py + 20 0.227527 1 Xe py 15 0.196487 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-4.173436D-01 + MO Center= 4.1D-16, 2.3D-15, -1.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.921221 1 Xe px 13 0.546976 1 Xe px + 10 0.245912 1 Xe px 19 0.240078 1 Xe px + 18 0.165042 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-4.173436D-01 + MO Center= 5.6D-16, 3.2D-15, 1.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.859748 1 Xe pz 15 0.510476 1 Xe pz + 17 -0.337125 1 Xe py 12 0.229503 1 Xe pz + 21 0.224058 1 Xe pz 14 -0.200168 1 Xe py + 16 -0.151979 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 2.003170D-01 + MO Center= 6.0D-13, 1.7D-13, 9.0D-14, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.130595 1 Xe s 5 1.709947 1 Xe s + 34 -1.316826 1 Xe dxx 37 -1.316826 1 Xe dyy + 39 -1.316826 1 Xe dzz 4 0.762336 1 Xe s + 28 0.701395 1 Xe dxx 31 0.701395 1 Xe dyy + 33 0.701395 1 Xe dzz 3 -0.386518 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.424948D-01 + MO Center= -5.6D-13, -1.4D-13, -2.0D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.231326 1 Xe px 16 1.124059 1 Xe px + 13 0.452616 1 Xe px 21 -0.424548 1 Xe pz + 18 0.387564 1 Xe pz 20 -0.306200 1 Xe py + 17 0.279526 1 Xe py 10 0.192928 1 Xe px + 15 0.156057 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.424948D-01 + MO Center= -3.8D-14, 3.3D-15, 1.1D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.267504 1 Xe pz 18 1.157085 1 Xe pz + 15 0.465914 1 Xe pz 19 0.426312 1 Xe px + 16 -0.389174 1 Xe px 12 0.198596 1 Xe pz + 13 -0.156706 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.424948D-01 + MO Center= 7.7D-15, -3.0D-14, 1.8D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.301749 1 Xe py 17 1.188347 1 Xe py + 14 0.478502 1 Xe py 19 0.303739 1 Xe px + 16 -0.277279 1 Xe px 11 0.203962 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.694956D-01 + MO Center= -2.9D-15, -4.6D-15, 3.4D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.789750 1 Xe dxy 29 0.604807 1 Xe dxy + 36 -0.275022 1 Xe dxz 23 -0.214211 1 Xe dxy + 38 0.160200 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 3.694956D-01 + MO Center= -1.4D-15, -9.2D-15, 2.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.784242 1 Xe dyz 32 0.602945 1 Xe dyz + 36 0.330341 1 Xe dxz 26 -0.213552 1 Xe dyz + + Vector 34 Occ=0.000000D+00 E= 3.694956D-01 + MO Center= 4.3D-15, -1.8D-15, -7.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.766281 1 Xe dxz 30 0.596876 1 Xe dxz + 38 -0.308756 1 Xe dyz 35 0.299050 1 Xe dxy + 24 -0.211402 1 Xe dxz + + Vector 35 Occ=0.000000D+00 E= 3.694956D-01 + MO Center= -4.2D-15, 2.9D-16, 1.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.012589 1 Xe dzz 34 -0.745301 1 Xe dxx + 33 0.342182 1 Xe dzz 37 -0.267288 1 Xe dyy + 28 -0.251858 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 3.694956D-01 + MO Center= -6.0D-17, -7.5D-16, -1.7D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.014920 1 Xe dyy 34 -0.738938 1 Xe dxx + 31 0.342970 1 Xe dyy 39 -0.275982 1 Xe dzz + 28 -0.249708 1 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.243882D+00 + MO Center= -2.6D-15, -4.4D-16, -5.5D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.713354 1 Xe s 34 -2.740585 1 Xe dxx + 37 -2.740585 1 Xe dyy 39 -2.740585 1 Xe dzz + 28 1.609987 1 Xe dxx 31 1.609987 1 Xe dyy + 33 1.609987 1 Xe dzz 5 -1.504757 1 Xe s + 4 1.460744 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.4s wall: 14.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 9 8 7 10 + overlap 1.000 1.000 0.974 0.864 0.838 1.000 0.692 0.877 0.762 0.892 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 11 13 14 15 16 17 18 19 20 + overlap 0.761 0.754 0.757 0.596 1.000 0.896 0.731 0.835 0.786 0.690 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 20 23 24 25 26 27 28 30 29 + overlap 0.824 0.625 0.955 1.000 0.977 0.932 0.955 1.000 0.930 0.894 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 34 33 34 35 36 37 38 39 + overlap 0.824 0.610 0.784 0.782 0.958 0.958 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.60E-4 2.63E-4 2.64E-4 5.29E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:xcrho 45 51 55 0.31 0.32 0.33 0.31 0.32 0.33 6.00E-3 0.0 0.0 0.0 +dft:tabcd 45 51 55 0.20 0.21 0.22 0.20 0.21 0.21 3.89E-3 0.0 0.0 0.0 +dft:ebf 45 51 55 4.60E-2 4.85E-2 5.30E-2 4.86E-2 5.01E-2 5.23E-2 9.51E-4 0.0 0.0 0.0 +dft:excf 45 51 55 3.80E-2 4.25E-2 4.60E-2 4.08E-2 4.41E-2 4.72E-2 8.59E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 2.82E-3 2.82E-3 2.83E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 5.79E-5 6.00E-5 6.32E-5 1.26E-5 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.75E-3 3.00E-3 1.61E-3 1.61E-3 1.62E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 4.50E-3 5.00E-3 5.11E-3 5.11E-3 5.11E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 5.25E-3 6.00E-3 4.77E-3 4.86E-3 4.90E-3 6.44E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.00E-3 1.10E-2 1.23E-2 1.23E-2 1.23E-2 1.23E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.30D+02 + with a timing overhead of 1.98D-04s + + + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F T 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 T T F F F 1.000000 0.000000 + 25 F F F T F 0.000000 1.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -30683,12 +51889,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- + Filatov Thiel 1997 Method XC Functional Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Filatov Thiel 1997 Method X Functional 1.000 non-local + Filatov Thiel 1997 Method C Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -30700,7 +51908,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -30715,7 +51923,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -30724,17 +51932,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 FT97 (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -30743,144 +51946,152 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 109.8 + Time prior to 1st pass: 109.8 - Time after variat. SCF: 1310.4 - Time prior to 1st pass: 1310.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.2398067708 -7.23D+03 1.55D-02 1.84D+00 1312.7 - d= 0,ls=0.0,diis 2 -7234.2448595429 -5.05D-03 3.34D-03 1.58D-03 1314.9 - d= 0,ls=0.0,diis 3 -7234.2449529944 -9.35D-05 1.47D-03 7.63D-04 1317.2 - d= 0,ls=0.0,diis 4 -7234.2450732369 -1.20D-04 2.54D-05 2.55D-07 1319.4 - d= 0,ls=0.0,diis 5 -7234.2450732443 -7.42D-09 4.94D-06 6.07D-09 1321.6 + d= 0,ls=0.0,diis 1 -7234.2397993530 -7.23D+03 7.76D-03 4.60D-01 110.0 + 7.76D-03 4.60D-01 + d= 0,ls=0.0,diis 2 -7234.2448518259 -5.05D-03 1.67D-03 3.94D-04 110.1 + 1.67D-03 3.94D-04 + d= 0,ls=0.0,diis 3 -7234.2449531459 -1.01D-04 7.36D-04 1.91D-04 110.3 + 7.36D-04 1.91D-04 + d= 0,ls=0.0,diis 4 -7234.2450732148 -1.20D-04 1.26D-05 6.31D-08 110.5 + 1.26D-05 6.31D-08 + d= 0,ls=0.0,diis 5 -7234.2450732221 -7.33D-09 2.38D-06 1.38D-09 110.7 + 2.38D-06 1.38D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.245073244317 - One electron energy = -9931.194055900991 - Coulomb energy = 2878.785225014034 - Exchange-Corr. energy = -181.836242357359 + Total DFT energy = -7234.245073222086 + One electron energy = -9931.193981703524 + Coulomb energy = 2878.785148713309 + Exchange-Corr. energy = -181.836240231871 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000037270 - Total iterative time = 11.2s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.097244D+00 - MO Center= -1.0D-13, 8.9D-14, 2.7D-14, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.097244D+00 + MO Center= 3.0D-13, -2.8D-13, -3.6D-13, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -0.802442 1 Xe py 13 0.750185 1 Xe px - 11 -0.494000 1 Xe py 10 0.461829 1 Xe px - 15 -0.454387 1 Xe pz 12 -0.279730 1 Xe pz - - Vector 18 Occ=2.000000D+00 E=-5.097244D+00 - MO Center= 8.2D-14, -1.9D-13, -8.2D-14, r^2= 1.9D-01 + 14 0.877885 1 Xe py 13 0.688105 1 Xe px + 11 0.540444 1 Xe py 10 0.423612 1 Xe px + 15 -0.411081 1 Xe pz 12 -0.253070 1 Xe pz + 8 -0.158526 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.097244D+00 + MO Center= -7.9D-13, 1.8D-13, 6.4D-14, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.850744 1 Xe pz 14 -0.770644 1 Xe py - 12 0.523735 1 Xe pz 11 -0.474424 1 Xe py - 13 -0.309031 1 Xe px 10 -0.190246 1 Xe px - 9 -0.153625 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.298711D+00 - MO Center= -7.0D-14, 2.1D-14, 7.4D-15, r^2= 2.5D-01 + 14 -0.800898 1 Xe py 13 0.777555 1 Xe px + 11 -0.493049 1 Xe py 10 0.478679 1 Xe px + 15 -0.408814 1 Xe pz 12 -0.251674 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.298711D+00 + MO Center= 9.9D-14, 1.3D-13, 8.1D-14, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.334634 1 Xe dxz 29 1.050119 1 Xe dxy - 32 0.676891 1 Xe dyz 24 -0.535336 1 Xe dxz - 23 -0.421214 1 Xe dxy 26 -0.271508 1 Xe dyz - 31 -0.216496 1 Xe dyy - - Vector 20 Occ=2.000000D+00 E=-2.298711D+00 - MO Center= 9.7D-14, 7.5D-14, 6.3D-14, r^2= 2.5D-01 + 32 1.438506 1 Xe dyz 30 0.860261 1 Xe dxz + 29 0.717647 1 Xe dxy 26 -0.577000 1 Xe dyz + 24 -0.345060 1 Xe dxz 23 -0.287856 1 Xe dxy + 31 -0.230717 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.298711D+00 + MO Center= -1.3D-13, 1.0D-13, 4.5D-14, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.124899 1 Xe dxy 30 -1.022979 1 Xe dxz - 32 0.717072 1 Xe dyz 23 -0.451209 1 Xe dxy - 31 0.451820 1 Xe dyy 24 0.410328 1 Xe dxz - 33 -0.332749 1 Xe dzz 26 -0.287625 1 Xe dyz - 25 -0.181230 1 Xe dyy - - Vector 21 Occ=2.000000D+00 E=-2.298711D+00 - MO Center= -9.3D-14, -9.8D-16, 2.1D-14, r^2= 2.5D-01 + 30 1.512083 1 Xe dxz 29 -0.869276 1 Xe dxy + 24 -0.606512 1 Xe dxz 32 -0.562959 1 Xe dyz + 23 0.348676 1 Xe dxy 26 0.225809 1 Xe dyz + 31 -0.193601 1 Xe dyy 28 0.153273 1 Xe dxx + + Vector 21 Occ=1.000000D+00 E=-2.298711D+00 + MO Center= -3.4D-14, 5.7D-14, 6.2D-13, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.966184 1 Xe dxx 33 -0.755837 1 Xe dzz - 32 -0.553389 1 Xe dyz 22 -0.387547 1 Xe dxx - 27 0.303174 1 Xe dzz 29 0.282511 1 Xe dxy - 26 0.221970 1 Xe dyz 31 -0.210347 1 Xe dyy - - Vector 22 Occ=2.000000D+00 E=-2.298711D+00 - MO Center= -9.0D-14, 2.2D-13, 1.1D-14, r^2= 2.5D-01 + 33 1.005290 1 Xe dzz 28 -0.743078 1 Xe dxx + 29 -0.416225 1 Xe dxy 27 -0.403232 1 Xe dzz + 22 0.298056 1 Xe dxx 31 -0.262212 1 Xe dyy + 23 0.166952 1 Xe dxy 32 0.159091 1 Xe dyz + 30 -0.150174 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.298711D+00 + MO Center= -3.5D-13, 2.6D-13, 2.6D-13, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.984394 1 Xe dyz 31 -0.812060 1 Xe dyy - 30 -0.675599 1 Xe dxz 28 0.438769 1 Xe dxx - 26 -0.394851 1 Xe dyz 33 0.373291 1 Xe dzz - 25 0.325726 1 Xe dyy 29 -0.275829 1 Xe dxy - 24 0.270990 1 Xe dxz 22 -0.175995 1 Xe dxx - - Vector 23 Occ=2.000000D+00 E=-2.298711D+00 - MO Center= -3.4D-14, 4.1D-14, 3.2D-14, r^2= 2.5D-01 + 29 1.330108 1 Xe dxy 32 -1.016387 1 Xe dyz + 23 -0.533520 1 Xe dxy 31 -0.436657 1 Xe dyy + 26 0.407684 1 Xe dyz 33 0.334798 1 Xe dzz + 30 0.235929 1 Xe dxz 25 0.175148 1 Xe dyy + + Vector 23 Occ=1.000000D+00 E=-2.298711D+00 + MO Center= 4.3D-14, 5.5D-13, -1.2D-14, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.111987 1 Xe dyz 29 -0.979856 1 Xe dxy - 33 -0.569180 1 Xe dzz 31 0.454628 1 Xe dyy - 26 -0.446030 1 Xe dyz 30 0.447189 1 Xe dxz - 23 0.393031 1 Xe dxy 27 0.228304 1 Xe dzz - 25 -0.182356 1 Xe dyy 24 -0.179372 1 Xe dxz - - Vector 24 Occ=2.000000D+00 E=-6.587109D-01 - MO Center= -1.5D-11, 5.0D-12, -4.4D-12, r^2= 1.2D+00 + 31 0.900694 1 Xe dyy 28 -0.750452 1 Xe dxx + 30 0.616036 1 Xe dxz 29 0.520646 1 Xe dxy + 25 -0.361278 1 Xe dyy 22 0.301014 1 Xe dxx + 24 -0.247099 1 Xe dxz 23 -0.208836 1 Xe dxy + 32 -0.198956 1 Xe dyz 33 -0.150242 1 Xe dzz + + Vector 24 Occ=1.000000D+00 E=-6.587108D-01 + MO Center= -9.6D-12, 3.2D-12, -5.0D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.681482 1 Xe s 4 0.659120 1 Xe s - 6 -0.450111 1 Xe s 3 -0.287631 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-2.979475D-01 - MO Center= -5.3D-12, 1.7D-12, 1.2D-14, r^2= 1.8D+00 + 6 -0.450112 1 Xe s 3 -0.287631 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-2.979474D-01 + MO Center= 6.7D-12, -2.8D-12, -2.7D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.886499 1 Xe py 14 0.529145 1 Xe py - 18 -0.281064 1 Xe pz 11 0.239257 1 Xe py - 20 0.233372 1 Xe py 15 -0.167765 1 Xe pz - - Vector 26 Occ=2.000000D+00 E=-2.979475D-01 - MO Center= -3.2D-12, 2.0D-12, -7.7D-13, r^2= 1.8D+00 + 17 0.684428 1 Xe py 16 -0.481034 1 Xe px + 18 0.415550 1 Xe pz 14 0.408530 1 Xe py + 13 -0.287125 1 Xe px 15 0.248039 1 Xe pz + 11 0.184720 1 Xe py 20 0.180177 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-2.979474D-01 + MO Center= -4.1D-12, 4.3D-12, -1.1D-13, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.695927 1 Xe pz 16 -0.601816 1 Xe px - 15 0.415394 1 Xe pz 13 -0.359220 1 Xe px - 12 0.187824 1 Xe pz 21 0.183204 1 Xe pz - 10 -0.162424 1 Xe px 17 0.161307 1 Xe py - 19 -0.158429 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-2.979475D-01 - MO Center= 1.5D-12, 6.8D-13, 1.8D-12, r^2= 1.8D+00 + 17 0.634975 1 Xe py 16 0.545904 1 Xe px + 18 -0.413899 1 Xe pz 14 0.379012 1 Xe py + 13 0.325846 1 Xe px 15 -0.247053 1 Xe pz + 11 0.171373 1 Xe py 20 0.167158 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-2.979474D-01 + MO Center= -2.2D-12, -2.2D-12, -7.8D-13, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.709010 1 Xe px 18 0.556063 1 Xe pz - 13 0.423202 1 Xe px 15 0.331910 1 Xe pz - 17 0.246205 1 Xe py 10 0.191354 1 Xe px - 19 0.186648 1 Xe px 12 0.150076 1 Xe pz - - Vector 28 Occ=0.000000D+00 E= 1.584967D-01 - MO Center= -5.8D-12, -5.5D-12, -2.5D-11, r^2= 4.1D+00 + 18 0.726996 1 Xe pz 16 0.585758 1 Xe px + 15 0.433938 1 Xe pz 13 0.349634 1 Xe px + 12 0.196209 1 Xe pz 21 0.191383 1 Xe pz + 10 0.158090 1 Xe px 19 0.154202 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.584968D-01 + MO Center= -2.8D-11, -4.8D-11, -3.6D-11, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.748391 1 Xe s 5 1.797909 1 Xe s @@ -30888,82 +52099,86 @@ set dft:direct F 39 -1.134315 1 Xe dzz 4 0.665779 1 Xe s 28 0.596328 1 Xe dxx 31 0.596328 1 Xe dyy 33 0.596328 1 Xe dzz 3 -0.390200 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 2.000019D-01 - MO Center= 4.1D-12, -5.2D-12, 4.7D-13, r^2= 5.0D+00 + + Vector 29 Occ=0.000000D+00 E= 2.000020D-01 + MO Center= -2.2D-11, 1.1D-11, 4.8D-12, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.256771 1 Xe py 17 1.148916 1 Xe py - 14 0.464867 1 Xe py 19 0.420418 1 Xe px - 16 -0.384338 1 Xe px 11 0.199305 1 Xe py - 21 0.181571 1 Xe pz 18 -0.165989 1 Xe pz - 13 -0.155508 1 Xe px - - Vector 30 Occ=0.000000D+00 E= 2.000019D-01 - MO Center= -1.2D-12, -4.7D-12, 1.3D-11, r^2= 5.0D+00 + 19 -0.929269 1 Xe px 20 0.926566 1 Xe py + 16 0.849520 1 Xe px 17 -0.847050 1 Xe py + 13 0.343727 1 Xe px 14 -0.342728 1 Xe py + 21 0.259087 1 Xe pz 18 -0.236853 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.000020D-01 + MO Center= 1.9D-11, 6.9D-12, -1.8D-11, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.117784 1 Xe pz 18 1.021857 1 Xe pz - 19 0.730007 1 Xe px 16 -0.667359 1 Xe px - 15 0.413457 1 Xe pz 13 -0.270022 1 Xe px - 12 0.177263 1 Xe pz - - Vector 31 Occ=0.000000D+00 E= 2.000019D-01 - MO Center= 2.3D-11, 8.8D-12, 1.7D-11, r^2= 5.0D+00 + 20 -0.861339 1 Xe py 21 0.802452 1 Xe pz + 17 0.787420 1 Xe py 18 -0.733587 1 Xe pz + 19 -0.635104 1 Xe px 16 0.580600 1 Xe px + 14 0.318601 1 Xe py 15 -0.296819 1 Xe pz + 13 0.234919 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.000020D-01 + MO Center= 4.4D-11, 1.7D-11, 5.2D-11, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.039005 1 Xe px 16 0.949839 1 Xe px - 21 -0.711887 1 Xe pz 18 0.650794 1 Xe pz - 20 -0.450420 1 Xe py 17 0.411765 1 Xe py - 13 0.384318 1 Xe px 15 0.263320 1 Xe pz - 14 0.166606 1 Xe py 10 0.164770 1 Xe px - - Vector 32 Occ=0.000000D+00 E= 2.711059D-01 - MO Center= 1.5D-13, 7.3D-13, -5.1D-13, r^2= 1.9D+00 + 21 -1.038334 1 Xe pz 18 0.949225 1 Xe pz + 19 -0.722699 1 Xe px 16 0.660678 1 Xe px + 20 -0.434467 1 Xe py 17 0.397182 1 Xe py + 15 0.384069 1 Xe pz 13 0.267319 1 Xe px + 12 0.164664 1 Xe pz 14 0.160705 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.711060D-01 + MO Center= -1.5D-12, 5.3D-12, 2.3D-12, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.151289 1 Xe dxy 38 -1.120734 1 Xe dyz - 36 -0.481038 1 Xe dxz 29 0.392804 1 Xe dxy - 32 -0.382379 1 Xe dyz 39 0.369990 1 Xe dzz - 37 -0.327020 1 Xe dyy 30 -0.164124 1 Xe dxz - - Vector 33 Occ=0.000000D+00 E= 2.711059D-01 - MO Center= -7.3D-13, -2.7D-13, -8.4D-13, r^2= 1.9D+00 + 37 0.942402 1 Xe dyy 38 0.686997 1 Xe dyz + 34 -0.560485 1 Xe dxx 39 -0.381917 1 Xe dzz + 31 0.321535 1 Xe dyy 35 -0.301366 1 Xe dxy + 32 0.234394 1 Xe dyz 36 0.212683 1 Xe dxz + 28 -0.191230 1 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 2.711060D-01 + MO Center= -2.9D-14, 2.2D-12, 2.5D-12, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.895605 1 Xe dxx 39 -0.816414 1 Xe dzz - 38 -0.579167 1 Xe dyz 28 0.305568 1 Xe dxx - 33 -0.278549 1 Xe dzz 32 -0.197604 1 Xe dyz - - Vector 34 Occ=0.000000D+00 E= 2.711059D-01 - MO Center= 3.4D-13, -1.5D-13, 3.9D-13, r^2= 1.9D+00 + 35 1.057412 1 Xe dxy 38 -0.695106 1 Xe dyz + 36 0.649393 1 Xe dxz 39 -0.652612 1 Xe dzz + 29 0.360775 1 Xe dxy 34 0.356129 1 Xe dxx + 37 0.296483 1 Xe dyy 32 -0.237161 1 Xe dyz + 30 0.221564 1 Xe dxz 33 -0.222662 1 Xe dzz + + Vector 34 Occ=0.000000D+00 E= 2.711060D-01 + MO Center= -1.3D-12, 7.6D-13, -4.4D-13, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.301424 1 Xe dxy 38 1.087089 1 Xe dyz - 29 0.444028 1 Xe dxy 32 0.370900 1 Xe dyz - 39 -0.334595 1 Xe dzz 36 -0.271696 1 Xe dxz - 37 0.236444 1 Xe dyy 23 -0.158391 1 Xe dxy - - Vector 35 Occ=0.000000D+00 E= 2.711059D-01 - MO Center= -3.0D-13, -1.4D-12, -2.7D-14, r^2= 1.9D+00 + 38 0.969130 1 Xe dyz 34 0.802191 1 Xe dxx + 39 -0.599565 1 Xe dzz 35 -0.526245 1 Xe dxy + 32 0.330654 1 Xe dyz 28 0.273697 1 Xe dxx + 33 -0.204563 1 Xe dzz 37 -0.202627 1 Xe dyy + 29 -0.179547 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 2.711060D-01 + MO Center= -1.6D-12, 4.9D-13, -7.0D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.946288 1 Xe dyy 38 -0.724069 1 Xe dyz - 34 -0.518252 1 Xe dxx 39 -0.428036 1 Xe dzz - 31 0.322860 1 Xe dyy 32 -0.247042 1 Xe dyz - 36 0.238655 1 Xe dxz 28 -0.176820 1 Xe dxx - 35 0.168875 1 Xe dxy - - Vector 36 Occ=0.000000D+00 E= 2.711059D-01 - MO Center= -2.6D-14, -1.4D-13, -5.7D-13, r^2= 1.9D+00 + 36 1.351731 1 Xe dxz 35 -1.071507 1 Xe dxy + 38 -0.551824 1 Xe dyz 30 0.461192 1 Xe dxz + 29 -0.365584 1 Xe dxy 32 -0.188275 1 Xe dyz + 24 -0.164514 1 Xe dxz + + Vector 36 Occ=0.000000D+00 E= 2.711060D-01 + MO Center= 1.8D-13, 2.6D-12, 1.8D-12, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.711033 1 Xe dxz 30 0.583781 1 Xe dxz - 35 0.502031 1 Xe dxy 24 -0.208244 1 Xe dxz - 37 -0.191948 1 Xe dyy 29 0.171286 1 Xe dxy - + 38 1.051385 1 Xe dyz 36 1.005045 1 Xe dxz + 35 0.818699 1 Xe dxy 39 0.406780 1 Xe dzz + 32 0.358718 1 Xe dyz 30 0.342908 1 Xe dxz + 29 0.279329 1 Xe dxy 37 -0.277666 1 Xe dyy + Vector 37 Occ=0.000000D+00 E= 1.115408D+00 - MO Center= 2.3D-12, -1.4D-12, -3.1D-13, r^2= 2.9D+00 + MO Center= 3.1D-13, -1.3D-12, 2.6D-13, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.990330 1 Xe s 34 -2.791850 1 Xe dxx @@ -30971,22 +52186,350 @@ set dft:direct F 28 1.550789 1 Xe dxx 31 1.550789 1 Xe dyy 33 1.550789 1 Xe dzz 4 1.323775 1 Xe s 5 -1.309901 1 Xe s 2 -0.153142 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.097244D+00 + MO Center= 3.5D-13, 9.8D-14, -1.5D-13, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.869860 1 Xe py 13 0.806445 1 Xe px + 11 0.535504 1 Xe py 10 0.496464 1 Xe px + 8 -0.157077 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.097244D+00 + MO Center= -5.2D-13, -1.8D-13, -9.7D-15, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.852352 1 Xe px 14 -0.807126 1 Xe py + 10 0.524725 1 Xe px 11 -0.496883 1 Xe py + 15 -0.187622 1 Xe pz 7 -0.153915 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.298711D+00 + MO Center= -1.3D-13, 8.1D-14, 3.2D-13, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.969554 1 Xe dzz 30 -0.628236 1 Xe dxz + 28 -0.557506 1 Xe dxx 32 -0.419470 1 Xe dyz + 31 -0.412048 1 Xe dyy 27 -0.388898 1 Xe dzz + 29 0.268813 1 Xe dxy 24 0.251992 1 Xe dxz + 22 0.223622 1 Xe dxx 26 0.168254 1 Xe dyz + + Vector 20 Occ=1.000000D+00 E=-2.298711D+00 + MO Center= 5.5D-14, 1.7D-13, 6.4D-14, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.323134 1 Xe dxy 32 1.311874 1 Xe dyz + 23 -0.530723 1 Xe dxy 26 -0.526206 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.298711D+00 + MO Center= 2.5D-13, 1.7D-13, 4.6D-14, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.330249 1 Xe dxz 32 0.736884 1 Xe dyz + 29 -0.723018 1 Xe dxy 24 -0.533577 1 Xe dxz + 33 0.463599 1 Xe dzz 26 -0.295572 1 Xe dyz + 23 0.290010 1 Xe dxy 31 -0.263717 1 Xe dyy + 28 -0.199882 1 Xe dxx 27 -0.185954 1 Xe dzz + + Vector 22 Occ=1.000000D+00 E=-2.298711D+00 + MO Center= -1.2D-13, 2.7D-13, 2.7D-13, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986090 1 Xe dxy 30 0.989663 1 Xe dxz + 32 -0.940112 1 Xe dyz 31 -0.415593 1 Xe dyy + 23 -0.395531 1 Xe dxy 24 -0.396964 1 Xe dxz + 28 0.388344 1 Xe dxx 26 0.377089 1 Xe dyz + 25 0.166699 1 Xe dyy 22 -0.155769 1 Xe dxx + + Vector 23 Occ=1.000000D+00 E=-2.298711D+00 + MO Center= 1.9D-13, 3.6D-13, -1.2D-13, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.865472 1 Xe dyy 28 0.811514 1 Xe dxx + 30 -0.580236 1 Xe dxz 29 -0.407538 1 Xe dxy + 32 0.400478 1 Xe dyz 25 0.347150 1 Xe dyy + 22 -0.325507 1 Xe dxx 24 0.232739 1 Xe dxz + 23 0.163468 1 Xe dxy 26 -0.160636 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-6.587108D-01 + MO Center= 1.1D-11, 2.0D-12, -1.9D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.681482 1 Xe s 4 0.659120 1 Xe s + 6 -0.450112 1 Xe s 3 -0.287631 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-2.979474D-01 + MO Center= -1.5D-12, 9.3D-13, -6.5D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.842396 1 Xe py 14 0.502820 1 Xe py + 18 0.354967 1 Xe pz 11 0.227354 1 Xe py + 20 0.221762 1 Xe py 15 0.211877 1 Xe pz + 16 -0.192055 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-2.979474D-01 + MO Center= 3.0D-12, -4.7D-12, -2.3D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.896108 1 Xe px 13 0.534880 1 Xe px + 17 0.245163 1 Xe py 10 0.241850 1 Xe px + 19 0.235902 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-2.979474D-01 + MO Center= 2.6D-12, 1.1D-12, -2.4D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.858552 1 Xe pz 15 0.512463 1 Xe pz + 17 -0.320596 1 Xe py 12 0.231715 1 Xe pz + 21 0.226015 1 Xe pz 14 -0.191361 1 Xe py + 16 0.180619 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.584968D-01 + MO Center= 3.1D-12, -4.3D-11, -2.1D-11, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.748391 1 Xe s 5 1.797909 1 Xe s + 34 -1.134315 1 Xe dxx 37 -1.134315 1 Xe dyy + 39 -1.134315 1 Xe dzz 4 0.665779 1 Xe s + 28 0.596328 1 Xe dxx 31 0.596328 1 Xe dyy + 33 0.596328 1 Xe dzz 3 -0.390200 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.000020D-01 + MO Center= 1.4D-11, 2.5D-11, 2.8D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.971215 1 Xe px 20 -0.916988 1 Xe py + 16 0.887867 1 Xe px 17 0.838293 1 Xe py + 13 0.359243 1 Xe px 14 0.339185 1 Xe py + 10 0.154020 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 2.000020D-01 + MO Center= -3.0D-11, 1.2D-11, 2.0D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.799244 1 Xe px 20 0.790207 1 Xe py + 16 0.730654 1 Xe px 17 -0.722392 1 Xe py + 21 0.725241 1 Xe pz 18 -0.663002 1 Xe pz + 13 0.295632 1 Xe px 14 -0.292290 1 Xe py + 15 -0.268259 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 2.000020D-01 + MO Center= -2.5D-12, -5.2D-12, -3.7D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.121673 1 Xe pz 18 1.025412 1 Xe pz + 20 0.569121 1 Xe py 17 -0.520280 1 Xe py + 19 -0.455130 1 Xe px 15 0.414896 1 Xe pz + 16 0.416071 1 Xe px 14 -0.210512 1 Xe py + 12 0.177880 1 Xe pz 13 0.168348 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 2.711060D-01 + MO Center= 1.1D-12, 5.1D-12, 5.5D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.980667 1 Xe dyy 34 -0.739075 1 Xe dxx + 31 0.334590 1 Xe dyy 35 0.281541 1 Xe dxy + 28 -0.252162 1 Xe dxx 38 0.249194 1 Xe dyz + 39 -0.241591 1 Xe dzz 36 0.174062 1 Xe dxz + + Vector 33 Occ=0.000000D+00 E= 2.711060D-01 + MO Center= -1.4D-12, 3.1D-12, 2.6D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.564684 1 Xe dyz 36 -0.707626 1 Xe dxz + 32 0.533849 1 Xe dyz 39 0.337666 1 Xe dzz + 30 -0.241432 1 Xe dxz 26 -0.190432 1 Xe dyz + 34 -0.171842 1 Xe dxx 37 -0.165824 1 Xe dyy + + Vector 34 Occ=0.000000D+00 E= 2.711060D-01 + MO Center= 2.5D-13, 2.5D-12, 2.9D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.218576 1 Xe dxz 35 1.023978 1 Xe dxy + 39 0.463084 1 Xe dzz 30 0.415762 1 Xe dxz + 29 0.349367 1 Xe dxy 38 0.327057 1 Xe dyz + 37 -0.303142 1 Xe dyy 34 -0.159942 1 Xe dxx + 33 0.157998 1 Xe dzz + + Vector 35 Occ=0.000000D+00 E= 2.711060D-01 + MO Center= -1.6D-13, -1.5D-13, 1.8D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.827220 1 Xe dyz 39 -0.770729 1 Xe dzz + 36 0.751008 1 Xe dxz 34 0.630901 1 Xe dxx + 32 0.282236 1 Xe dyz 33 -0.262962 1 Xe dzz + 30 0.256234 1 Xe dxz 28 0.215255 1 Xe dxx + 35 -0.180956 1 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 2.711060D-01 + MO Center= 1.8D-12, 2.4D-12, -7.7D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.459631 1 Xe dxy 36 -0.851057 1 Xe dxz + 29 0.498006 1 Xe dxy 39 -0.347231 1 Xe dzz + 34 0.319445 1 Xe dxx 30 -0.290369 1 Xe dxz + 23 -0.177646 1 Xe dxy + + Vector 37 Occ=0.000000D+00 E= 1.115408D+00 + MO Center= -1.6D-12, -8.3D-13, 1.3D-13, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.990330 1 Xe s 34 -2.791850 1 Xe dxx + 37 -2.791850 1 Xe dyy 39 -2.791850 1 Xe dzz + 28 1.550789 1 Xe dxx 31 1.550789 1 Xe dyy + 33 1.550789 1 Xe dzz 4 1.323775 1 Xe s + 5 -1.309901 1 Xe s 2 -0.153142 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 13.0s wall: 13.0s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 8 9 10 + overlap 1.000 1.000 0.892 0.901 0.941 1.000 0.961 0.893 0.862 0.747 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 12 14 15 16 17 18 20 21 + overlap 0.680 0.605 0.711 0.756 1.000 0.937 0.956 0.981 0.803 0.661 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 22 23 24 25 26 27 28 30 29 + overlap 0.835 0.850 0.988 1.000 0.936 0.785 0.848 1.000 0.929 0.754 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 35 36 34 37 38 39 + overlap 0.697 0.903 0.705 0.839 0.826 0.906 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.60E-4 2.62E-4 2.63E-4 5.26E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.93 0.93 0.93 0.94 0.94 0.94 0.19 0.0 0.0 0.0 +dft:xcrho 45 51 55 0.13 0.13 0.14 0.13 0.14 0.14 2.54E-3 0.0 0.0 0.0 +dft:tabcd 45 51 55 0.19 0.19 0.19 0.19 0.19 0.20 3.64E-3 0.0 0.0 0.0 +dft:ebf 45 51 55 5.00E-2 5.32E-2 5.90E-2 4.82E-2 4.96E-2 5.22E-2 9.48E-4 0.0 0.0 0.0 +dft:excf 45 51 55 4.10E-2 4.35E-2 4.70E-2 4.10E-2 4.35E-2 4.49E-2 8.16E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.75E-3 2.00E-3 2.86E-3 2.86E-3 2.87E-3 2.61E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.29E-5 4.42E-5 4.79E-5 9.58E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.64E-3 1.64E-3 1.65E-3 1.65E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.75E-3 6.00E-3 5.15E-3 5.15E-3 5.15E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.93 0.93 0.94 0.94 0.94 0.94 0.19 0.0 0.0 0.0 +dft:dgemm 76 76 76 7.00E-3 7.75E-3 8.00E-3 4.82E-3 4.90E-3 4.93E-3 6.49E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.50E-3 1.30E-2 1.29E-2 1.29E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.30D+02 + with a timing overhead of 1.65D-04s + + + Task times cpu: 1.2s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F T T F 0.000000 1.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F T 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 T T F F F 1.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -31004,12 +52547,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH Method XC Functional + HCTH Exchange Functional 1.000 + HCTH Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -31021,7 +52565,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -31036,7 +52580,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -31045,17 +52589,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -31064,206 +52603,222 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 110.9 + Time prior to 1st pass: 110.9 - Time after variat. SCF: 1323.5 - Time prior to 1st pass: 1323.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7238.6168124323 -7.24D+03 2.57D-02 6.35D+00 1325.8 - d= 0,ls=0.0,diis 2 -7238.6245678867 -7.76D-03 1.25D-02 1.69D-02 1328.2 - d= 0,ls=0.0,diis 3 -7238.6257420665 -1.17D-03 5.23D-03 8.83D-03 1330.5 - d= 0,ls=0.0,diis 4 -7238.6270723889 -1.33D-03 4.12D-05 1.85D-07 1332.8 - d= 0,ls=0.0,diis 5 -7238.6270724275 -3.85D-08 9.09D-06 2.02D-08 1335.2 + d= 0,ls=0.0,diis 1 -7238.6168114908 -7.24D+03 1.28D-02 1.59D+00 111.1 + 1.28D-02 1.59D+00 + d= 0,ls=0.0,diis 2 -7238.6245670141 -7.76D-03 6.27D-03 4.24D-03 111.3 + 6.27D-03 4.24D-03 + d= 0,ls=0.0,diis 3 -7238.6257421579 -1.18D-03 2.62D-03 2.21D-03 111.5 + 2.62D-03 2.21D-03 + d= 0,ls=0.0,diis 4 -7238.6270723868 -1.33D-03 2.06D-05 4.63D-08 111.7 + 2.06D-05 4.63D-08 + d= 0,ls=0.0,diis 5 -7238.6270724255 -3.87D-08 4.56D-06 5.09D-09 111.9 + 4.56D-06 5.09D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7238.627072427464 - One electron energy = -9934.097900759565 - Coulomb energy = 2881.775937611316 - Exchange-Corr. energy = -186.305109279214 + Total DFT energy = -7238.627072425539 + One electron energy = -9934.097889906081 + Coulomb energy = 2881.775926421073 + Exchange-Corr. energy = -186.305108940531 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000030726 - Total iterative time = 11.7s + Total iterative time = 1.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.150051D+00 - MO Center= -8.7D-17, 2.2D-16, -9.2D-17, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.150051D+00 + MO Center= -6.6D-17, 8.8D-17, 1.0D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.078082 1 Xe pz 12 0.661960 1 Xe pz - 13 -0.476644 1 Xe px 10 -0.292667 1 Xe px - 9 -0.193922 1 Xe pz 14 0.175278 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-5.150051D+00 - MO Center= 1.3D-16, -6.6D-16, -4.0D-16, r^2= 1.9D-01 + 14 1.187912 1 Xe py 11 0.729397 1 Xe py + 8 -0.213678 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.150051D+00 + MO Center= 1.6D-16, -1.7D-16, -2.8D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.060657 1 Xe py 11 0.651261 1 Xe py - 13 -0.411732 1 Xe px 15 -0.354480 1 Xe pz - 10 -0.252810 1 Xe px 12 -0.217657 1 Xe pz - 8 -0.190788 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.349306D+00 - MO Center= 4.3D-16, 4.5D-18, -2.8D-17, r^2= 2.5D-01 + 13 1.106956 1 Xe px 10 0.679689 1 Xe px + 15 -0.439545 1 Xe pz 12 -0.269888 1 Xe pz + 7 -0.199116 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.349306D+00 + MO Center= -5.2D-17, 3.9D-16, -3.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.039419 1 Xe dxx 31 -0.771083 1 Xe dyy - 22 -0.414648 1 Xe dxx 25 0.307602 1 Xe dyy - 33 -0.268337 1 Xe dzz - - Vector 20 Occ=2.000000D+00 E=-2.349306D+00 - MO Center= -8.3D-18, -1.7D-16, 3.6D-16, r^2= 2.5D-01 + 31 1.055102 1 Xe dyy 33 -0.684198 1 Xe dzz + 25 -0.420904 1 Xe dyy 28 -0.370904 1 Xe dxx + 27 0.272942 1 Xe dzz 29 -0.174712 1 Xe dxy + + Vector 20 Occ=1.000000D+00 E=-2.349306D+00 + MO Center= 5.6D-17, 1.3D-16, -8.3D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.820785 1 Xe dyz 26 -0.726352 1 Xe dyz - 30 -0.287659 1 Xe dxz 29 -0.187438 1 Xe dxy - - Vector 21 Occ=2.000000D+00 E=-2.349306D+00 - MO Center= 3.8D-17, 3.6D-16, 1.6D-16, r^2= 2.5D-01 + 29 1.656239 1 Xe dxy 23 -0.660711 1 Xe dxy + 33 -0.431432 1 Xe dzz 28 0.418343 1 Xe dxx + 27 0.172108 1 Xe dzz 22 -0.166887 1 Xe dxx + 32 0.165430 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.349306D+00 + MO Center= 2.5D-18, 5.0D-17, 6.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.035261 1 Xe dzz 31 -0.749232 1 Xe dyy - 27 -0.412989 1 Xe dzz 25 0.298886 1 Xe dyy - 28 -0.286028 1 Xe dxx 32 -0.234123 1 Xe dyz - - Vector 22 Occ=2.000000D+00 E=-2.349306D+00 - MO Center= -2.0D-16, -1.3D-17, -1.4D-17, r^2= 2.5D-01 + 28 0.917231 1 Xe dxx 29 -0.839806 1 Xe dxy + 33 -0.713516 1 Xe dzz 22 -0.365904 1 Xe dxx + 23 0.335018 1 Xe dxy 27 0.284638 1 Xe dzz + 31 -0.203715 1 Xe dyy + + Vector 22 Occ=1.000000D+00 E=-2.349306D+00 + MO Center= -5.3D-16, 1.2D-16, 3.3D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.850196 1 Xe dxy 23 -0.738085 1 Xe dxy - 30 -0.220942 1 Xe dxz 32 0.155272 1 Xe dyz - - Vector 23 Occ=2.000000D+00 E=-2.349306D+00 - MO Center= 4.1D-17, 1.2D-17, 6.2D-17, r^2= 2.5D-01 + 30 1.846364 1 Xe dxz 24 -0.736556 1 Xe dxz + 32 -0.271470 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.349306D+00 + MO Center= 5.7D-18, 1.2D-16, 1.2D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.831168 1 Xe dxz 24 -0.730494 1 Xe dxz - 32 0.317337 1 Xe dyz 29 0.191917 1 Xe dxy - - Vector 24 Occ=2.000000D+00 E=-6.674497D-01 - MO Center= 4.2D-16, 9.5D-16, 7.2D-17, r^2= 1.2D+00 + 32 1.835318 1 Xe dyz 26 -0.732150 1 Xe dyz + 30 0.275500 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-6.674497D-01 + MO Center= 3.0D-16, -3.3D-15, -2.0D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.698228 1 Xe s 4 0.662764 1 Xe s 6 -0.409302 1 Xe s 3 -0.288167 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.047492D-01 - MO Center= -1.5D-15, -4.8D-16, -1.8D-16, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.047492D-01 + MO Center= -3.3D-15, 3.1D-15, 6.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.876923 1 Xe px 13 0.516326 1 Xe px - 17 0.376810 1 Xe py 10 0.232413 1 Xe px - 14 0.221863 1 Xe py 19 0.205022 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-3.047492D-01 - MO Center= -1.1D-14, 1.5D-14, -2.4D-15, r^2= 1.7D+00 + 17 0.710824 1 Xe py 16 -0.464688 1 Xe px + 18 0.436087 1 Xe pz 14 0.418528 1 Xe py + 13 -0.273605 1 Xe px 15 0.256765 1 Xe pz + 11 0.188392 1 Xe py 20 0.166189 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.047492D-01 + MO Center= 1.6D-15, -3.7D-15, 4.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.942747 1 Xe pz 15 0.555083 1 Xe pz - 12 0.249859 1 Xe pz 21 0.220412 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-3.047492D-01 - MO Center= -6.2D-16, -6.8D-16, -3.2D-15, r^2= 1.7D+00 + 18 0.807324 1 Xe pz 17 -0.509079 1 Xe py + 15 0.475346 1 Xe pz 14 -0.299742 1 Xe py + 12 0.213967 1 Xe pz 21 0.188750 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.047492D-01 + MO Center= 5.2D-15, 6.4D-16, 2.7D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.867587 1 Xe py 14 0.510829 1 Xe py - 16 -0.369408 1 Xe px 11 0.229939 1 Xe py - 13 -0.217505 1 Xe px 20 0.202839 1 Xe py - + 16 0.833666 1 Xe px 13 0.490856 1 Xe px + 17 0.383334 1 Xe py 18 0.263504 1 Xe pz + 14 0.225704 1 Xe py 10 0.220948 1 Xe px + 19 0.194909 1 Xe px 15 0.155149 1 Xe pz + Vector 28 Occ=0.000000D+00 E= 1.561552D-01 - MO Center= -2.5D-13, -5.3D-14, -4.1D-13, r^2= 4.2D+00 + MO Center= 8.2D-14, -3.2D-14, -3.0D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.882156 1 Xe s 5 1.742781 1 Xe s + 6 4.882157 1 Xe s 5 1.742781 1 Xe s 34 -1.197524 1 Xe dxx 37 -1.197524 1 Xe dyy 39 -1.197524 1 Xe dzz 4 0.741237 1 Xe s 28 0.657540 1 Xe dxx 31 0.657540 1 Xe dyy 33 0.657540 1 Xe dzz 3 -0.386782 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 1.907542D-01 - MO Center= 2.8D-13, 6.0D-14, -4.5D-14, r^2= 5.0D+00 + MO Center= 2.3D-15, 6.6D-15, -5.2D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.326819 1 Xe px 16 -1.193514 1 Xe px - 13 -0.477222 1 Xe px 10 -0.203630 1 Xe px - 20 0.196651 1 Xe py 17 -0.176894 1 Xe py - + 20 1.114584 1 Xe py 17 -1.002602 1 Xe py + 19 0.650016 1 Xe px 16 -0.584709 1 Xe px + 14 -0.400887 1 Xe py 21 0.367439 1 Xe pz + 18 -0.330523 1 Xe pz 13 -0.233794 1 Xe px + 11 -0.171057 1 Xe py + Vector 30 Occ=0.000000D+00 E= 1.907542D-01 - MO Center= 4.6D-15, -2.8D-14, 3.7D-16, r^2= 5.0D+00 + MO Center= -2.9D-14, -1.3D-15, 4.9D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.319982 1 Xe py 17 -1.187364 1 Xe py - 14 -0.474763 1 Xe py 11 -0.202580 1 Xe py - 19 -0.198341 1 Xe px 16 0.178414 1 Xe px - + 21 1.204568 1 Xe pz 18 -1.083545 1 Xe pz + 19 -0.588149 1 Xe px 16 0.529058 1 Xe px + 15 -0.433251 1 Xe pz 13 0.211542 1 Xe px + 12 -0.184867 1 Xe pz + Vector 31 Occ=0.000000D+00 E= 1.907542D-01 - MO Center= 7.6D-14, -6.1D-14, 4.2D-13, r^2= 5.0D+00 + MO Center= -5.9D-14, 3.7D-14, -2.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.334535 1 Xe pz 18 -1.200454 1 Xe pz - 15 -0.479997 1 Xe pz 12 -0.204814 1 Xe pz - + 19 1.015573 1 Xe px 16 -0.913539 1 Xe px + 20 -0.744718 1 Xe py 17 0.669897 1 Xe py + 21 0.462423 1 Xe pz 18 -0.415963 1 Xe pz + 13 -0.365275 1 Xe px 14 0.267856 1 Xe py + 15 -0.166321 1 Xe pz 10 -0.155862 1 Xe px + Vector 32 Occ=0.000000D+00 E= 2.681665D-01 - MO Center= 1.5D-14, 1.8D-14, -4.1D-15, r^2= 1.9D+00 + MO Center= 3.9D-15, -3.8D-16, 3.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.403817 1 Xe dyz 36 1.056337 1 Xe dxz - 32 0.471587 1 Xe dyz 35 -0.387633 1 Xe dxy - 30 0.354858 1 Xe dxz 26 -0.167154 1 Xe dyz - + 39 -0.927629 1 Xe dzz 34 0.882140 1 Xe dxx + 33 -0.311620 1 Xe dzz 28 0.296339 1 Xe dxx + Vector 33 Occ=0.000000D+00 E= 2.681665D-01 - MO Center= 1.4D-15, 7.4D-15, 4.6D-15, r^2= 1.9D+00 + MO Center= 1.1D-15, -1.0D-15, -1.6D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.915187 1 Xe dxx 37 -0.801347 1 Xe dyy - 36 0.435662 1 Xe dxz 28 0.307441 1 Xe dxx - 38 -0.291778 1 Xe dyz 31 -0.269199 1 Xe dyy - 35 -0.210504 1 Xe dxy - + 38 1.106307 1 Xe dyz 37 0.773033 1 Xe dyy + 34 -0.466580 1 Xe dxx 35 -0.439369 1 Xe dxy + 32 0.371644 1 Xe dyz 39 -0.306452 1 Xe dzz + 36 -0.263208 1 Xe dxz 31 0.259687 1 Xe dyy + 28 -0.156739 1 Xe dxx + Vector 34 Occ=0.000000D+00 E= 2.681665D-01 - MO Center= -6.9D-15, -3.1D-15, -1.1D-15, r^2= 1.9D+00 + MO Center= 1.2D-15, 7.6D-16, 1.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.673321 1 Xe dxy 36 0.698916 1 Xe dxz - 29 0.562123 1 Xe dxy 30 0.234788 1 Xe dxz - 23 -0.199244 1 Xe dxy - + 38 1.309239 1 Xe dyz 37 -0.686554 1 Xe dyy + 32 0.439816 1 Xe dyz 35 -0.392248 1 Xe dxy + 39 0.369683 1 Xe dzz 34 0.316871 1 Xe dxx + 31 -0.230636 1 Xe dyy 26 -0.155892 1 Xe dyz + Vector 35 Occ=0.000000D+00 E= 2.681665D-01 - MO Center= -4.6D-15, -9.1D-16, 3.3D-14, r^2= 1.9D+00 + MO Center= -4.0D-15, -8.0D-15, -1.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.943376 1 Xe dzz 37 -0.675122 1 Xe dyy - 36 -0.545817 1 Xe dxz 35 0.348758 1 Xe dxy - 33 0.316911 1 Xe dzz 34 -0.268254 1 Xe dxx - 31 -0.226795 1 Xe dyy 38 0.222826 1 Xe dyz - 30 -0.183357 1 Xe dxz - + 35 1.718328 1 Xe dxy 38 0.587758 1 Xe dyz + 29 0.577242 1 Xe dxy 23 -0.204603 1 Xe dxy + 32 0.197447 1 Xe dyz + Vector 36 Occ=0.000000D+00 E= 2.681665D-01 - MO Center= -1.0D-13, 4.6D-14, 6.2D-15, r^2= 1.9D+00 + MO Center= -1.6D-15, -4.8D-16, -1.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.101167 1 Xe dxz 38 -1.094250 1 Xe dyz - 35 -0.434061 1 Xe dxy 34 -0.425461 1 Xe dxx - 39 0.414723 1 Xe dzz 30 0.369918 1 Xe dxz - 32 -0.367594 1 Xe dyz - + 36 1.792602 1 Xe dxz 30 0.602193 1 Xe dxz + 24 -0.213447 1 Xe dxz 37 0.168621 1 Xe dyy + Vector 37 Occ=0.000000D+00 E= 1.120921D+00 - MO Center= 8.7D-16, 2.2D-16, 8.7D-16, r^2= 2.8D+00 + MO Center= -3.9D-16, -4.3D-16, -1.2D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.864993 1 Xe s 34 -2.748743 1 Xe dxx @@ -31271,22 +52826,332 @@ set dft:direct F 28 1.468595 1 Xe dxx 31 1.468595 1 Xe dyy 33 1.468595 1 Xe dzz 5 -1.292804 1 Xe s 4 1.184963 1 Xe s 2 -0.154301 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.150051D+00 + MO Center= -5.8D-16, -5.7D-17, 1.0D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.136613 1 Xe py 11 0.697899 1 Xe py + 15 -0.358069 1 Xe pz 12 -0.219860 1 Xe pz + 8 -0.204450 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.150051D+00 + MO Center= 4.5D-16, 1.9D-16, 7.3D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.124575 1 Xe px 10 0.690507 1 Xe px + 15 -0.373640 1 Xe pz 12 -0.229421 1 Xe pz + 7 -0.202285 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.349306D+00 + MO Center= -3.1D-16, -1.4D-16, 3.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.069467 1 Xe dzz 31 -0.659989 1 Xe dyy + 27 -0.426635 1 Xe dzz 28 -0.409478 1 Xe dxx + 25 0.263285 1 Xe dyy 22 0.163350 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.349306D+00 + MO Center= -6.1D-16, 3.2D-16, 2.2D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.995516 1 Xe dxx 31 -0.850280 1 Xe dyy + 22 -0.397134 1 Xe dxx 25 0.339196 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.349306D+00 + MO Center= 3.6D-16, 4.6D-18, -6.6D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.865881 1 Xe dxy 23 -0.744342 1 Xe dxy + + Vector 22 Occ=1.000000D+00 E=-2.349306D+00 + MO Center= -2.9D-18, -4.6D-17, -2.0D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.661356 1 Xe dyz 30 0.849469 1 Xe dxz + 26 -0.662753 1 Xe dyz 24 -0.338872 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.349306D+00 + MO Center= 3.0D-16, -1.5D-16, -2.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.664432 1 Xe dxz 32 -0.851451 1 Xe dyz + 24 -0.663980 1 Xe dxz 26 0.339663 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-6.674497D-01 + MO Center= 1.2D-15, -4.3D-15, -1.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.698228 1 Xe s 4 0.662764 1 Xe s + 6 -0.409302 1 Xe s 3 -0.288167 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.047492D-01 + MO Center= -9.1D-15, 3.8D-15, 2.1D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.784504 1 Xe pz 17 -0.536817 1 Xe py + 15 0.461910 1 Xe pz 14 -0.316074 1 Xe py + 12 0.207919 1 Xe pz 21 0.183415 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.047492D-01 + MO Center= -3.6D-15, 8.8D-16, 8.8D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.916690 1 Xe px 13 0.539740 1 Xe px + 17 -0.256492 1 Xe py 10 0.242953 1 Xe px + 19 0.214320 1 Xe px 14 -0.151021 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.047492D-01 + MO Center= 3.2D-15, -4.6D-15, 2.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.746604 1 Xe py 18 0.539132 1 Xe pz + 14 0.439595 1 Xe py 15 0.317437 1 Xe pz + 16 0.251591 1 Xe px 11 0.197874 1 Xe py + 20 0.174554 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.561552D-01 + MO Center= 2.6D-14, -6.0D-14, 2.9D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.882157 1 Xe s 5 1.742781 1 Xe s + 34 -1.197524 1 Xe dxx 37 -1.197524 1 Xe dyy + 39 -1.197524 1 Xe dzz 4 0.741237 1 Xe s + 28 0.657540 1 Xe dxx 31 0.657540 1 Xe dyy + 33 0.657540 1 Xe dzz 3 -0.386782 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.907542D-01 + MO Center= -1.0D-14, 5.3D-15, 6.9D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.194157 1 Xe pz 18 -1.074180 1 Xe pz + 19 0.608154 1 Xe px 16 -0.547053 1 Xe px + 15 -0.429507 1 Xe pz 13 -0.218737 1 Xe px + 12 -0.183270 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.907542D-01 + MO Center= -4.1D-14, 4.4D-14, -7.9D-16, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.147775 1 Xe px 16 -1.032458 1 Xe px + 21 -0.602742 1 Xe pz 18 0.542184 1 Xe pz + 13 -0.412825 1 Xe px 20 -0.345174 1 Xe py + 17 0.310495 1 Xe py 15 0.216790 1 Xe pz + 10 -0.176151 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.907542D-01 + MO Center= 1.5D-14, 6.2D-14, -3.8D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.294881 1 Xe py 17 -1.164785 1 Xe py + 14 -0.465735 1 Xe py 19 0.335546 1 Xe px + 16 -0.301834 1 Xe px 11 -0.198728 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.681665D-01 + MO Center= 2.5D-14, -3.9D-14, -3.4D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.910214 1 Xe dxy 39 0.866323 1 Xe dzz + 37 -0.641672 1 Xe dyy 29 0.305770 1 Xe dxy + 33 0.291026 1 Xe dzz 34 -0.224651 1 Xe dxx + 38 -0.224833 1 Xe dyz 31 -0.215558 1 Xe dyy + + Vector 33 Occ=0.000000D+00 E= 2.681665D-01 + MO Center= -2.9D-15, -4.9D-15, -1.0D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.956818 1 Xe dxx 37 -0.712269 1 Xe dyy + 38 -0.429727 1 Xe dyz 36 0.355495 1 Xe dxz + 28 0.321426 1 Xe dxx 39 -0.244549 1 Xe dzz + 31 -0.239274 1 Xe dyy 35 -0.168250 1 Xe dxy + + Vector 34 Occ=0.000000D+00 E= 2.681665D-01 + MO Center= -4.1D-15, -6.5D-15, 5.6D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.520209 1 Xe dxy 39 -0.536756 1 Xe dzz + 29 0.510687 1 Xe dxy 37 0.341476 1 Xe dyy + 38 -0.317203 1 Xe dyz 34 0.195279 1 Xe dxx + 23 -0.181013 1 Xe dxy 33 -0.180314 1 Xe dzz + + Vector 35 Occ=0.000000D+00 E= 2.681665D-01 + MO Center= 3.6D-16, 9.1D-16, 3.4D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.556299 1 Xe dxz 38 0.897104 1 Xe dyz + 30 0.522811 1 Xe dxz 32 0.301366 1 Xe dyz + 35 0.269202 1 Xe dxy 24 -0.185310 1 Xe dxz + + Vector 36 Occ=0.000000D+00 E= 2.681665D-01 + MO Center= -3.9D-17, 1.6D-15, -6.8D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.471050 1 Xe dyz 36 -0.865322 1 Xe dxz + 32 0.494173 1 Xe dyz 34 0.309929 1 Xe dxx + 30 -0.290690 1 Xe dxz 35 0.253599 1 Xe dxy + 37 -0.254168 1 Xe dyy 26 -0.175159 1 Xe dyz + + Vector 37 Occ=0.000000D+00 E= 1.120921D+00 + MO Center= 3.1D-16, 3.0D-17, -4.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.864993 1 Xe s 34 -2.748743 1 Xe dxx + 37 -2.748743 1 Xe dyy 39 -2.748743 1 Xe dzz + 28 1.468595 1 Xe dxx 31 1.468595 1 Xe dyy + 33 1.468595 1 Xe dzz 5 -1.292804 1 Xe s + 4 1.184963 1 Xe s 2 -0.154301 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 13.5s wall: 13.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 8 12 + overlap 1.000 1.000 0.828 0.914 0.899 1.000 0.945 0.722 0.692 0.723 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 11 10 10 15 16 17 18 19 21 + overlap 0.824 0.653 0.666 0.659 1.000 0.977 0.975 0.996 0.732 0.876 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 23 22 24 27 25 26 28 31 30 + overlap 0.657 0.945 0.945 1.000 0.712 0.997 0.710 1.000 0.902 0.768 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 32 33 36 34 35 37 38 39 + overlap 0.676 0.650 0.708 0.668 0.751 0.864 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.53E-4 2.53E-4 2.54E-4 5.08E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.0 1.0 1.0 1.0 1.0 1.0 0.21 0.0 0.0 0.0 +dft:xcrho 45 52 60 0.13 0.13 0.14 0.13 0.14 0.14 2.36E-3 0.0 0.0 0.0 +dft:tabcd 45 52 58 0.18 0.19 0.21 0.19 0.19 0.20 3.52E-3 0.0 0.0 0.0 +dft:ebf 45 52 60 4.20E-2 4.62E-2 5.10E-2 4.87E-2 4.98E-2 5.20E-2 8.67E-4 0.0 0.0 0.0 +dft:excf 45 52 58 0.13 0.13 0.14 0.12 0.13 0.14 2.37E-3 0.0 0.0 0.0 +dft:diag 11 11 11 3.00E-3 3.75E-3 4.00E-3 2.80E-3 2.81E-3 2.81E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.17E-5 4.36E-5 4.70E-5 9.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.60E-3 1.60E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 6.00E-3 6.00E-3 6.00E-3 5.11E-3 5.11E-3 5.11E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.0 1.0 1.0 1.0 1.0 1.0 0.21 0.0 0.0 0.0 +dft:dgemm 76 76 76 5.00E-3 5.00E-3 5.00E-3 4.76E-3 4.85E-3 4.88E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 9.75E-3 1.10E-2 1.22E-2 1.22E-2 1.22E-2 1.22E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 +dft:total 1 1 1 1.2 1.2 1.2 1.3 1.3 1.3 1.3 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.34D-04s + + + Task times cpu: 1.2s wall: 1.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F T 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F T T F 0.000000 1.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 T T F F F 1.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -31304,12 +53169,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.000 + HCTH120 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -31321,7 +53187,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -31336,7 +53202,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -31345,17 +53211,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH120 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -31364,127 +53225,139 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 112.2 + Time prior to 1st pass: 112.2 - Time after variat. SCF: 1337.1 - Time prior to 1st pass: 1337.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7238.4244880592 -7.24D+03 2.47D-02 6.74D+00 1339.5 - d= 0,ls=0.0,diis 2 -7238.4322739467 -7.79D-03 1.22D-02 1.55D-02 1341.8 - d= 0,ls=0.0,diis 3 -7238.4332287686 -9.55D-04 5.27D-03 8.66D-03 1344.2 - d= 0,ls=0.0,diis 4 -7238.4345697110 -1.34D-03 7.03D-05 6.16D-07 1346.5 - d= 0,ls=0.0,diis 5 -7238.4345698573 -1.46D-07 1.35D-05 4.45D-08 1348.9 - d= 0,ls=0.0,diis 6 -7238.4345698669 -9.58D-09 6.35D-08 9.56D-13 1351.2 + d= 0,ls=0.0,diis 1 -7238.4244876698 -7.24D+03 1.23D-02 1.69D+00 112.4 + 1.23D-02 1.69D+00 + d= 0,ls=0.0,diis 2 -7238.4322735667 -7.79D-03 6.11D-03 3.87D-03 112.6 + 6.11D-03 3.87D-03 + d= 0,ls=0.0,diis 3 -7238.4332288050 -9.55D-04 2.63D-03 2.17D-03 112.8 + 2.63D-03 2.17D-03 + d= 0,ls=0.0,diis 4 -7238.4345697094 -1.34D-03 3.52D-05 1.54D-07 113.0 + 3.52D-05 1.54D-07 + d= 0,ls=0.0,diis 5 -7238.4345698559 -1.47D-07 6.78D-06 1.11D-08 113.2 + 6.78D-06 1.11D-08 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7238.434569866923 - One electron energy = -9933.821652472223 - Coulomb energy = 2881.490343295889 - Exchange-Corr. energy = -186.103260690590 + Total DFT energy = -7238.434569855912 + One electron energy = -9933.817085683197 + Coulomb energy = 2881.485638976334 + Exchange-Corr. energy = -186.103123149049 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 54.000000032057 + Numeric. integr. density = 54.000000032072 - Total iterative time = 14.1s + Total iterative time = 1.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.154809D+00 - MO Center= 4.3D-16, 5.2D-16, 5.9D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.154809D+00 + MO Center= -1.4D-16, -7.5D-17, -4.8D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.853707 1 Xe py 15 0.748534 1 Xe pz - 11 0.524246 1 Xe py 12 0.459661 1 Xe pz - 13 0.361572 1 Xe px 10 0.222034 1 Xe px - 8 -0.153587 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-5.154809D+00 - MO Center= 1.0D-15, 3.4D-17, 6.2D-16, r^2= 1.9D-01 + 15 1.187512 1 Xe pz 12 0.729229 1 Xe pz + 9 -0.213640 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.154809D+00 + MO Center= 4.5D-16, 3.5D-17, -1.7D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.093633 1 Xe px 10 0.671580 1 Xe px - 15 -0.470364 1 Xe pz 12 -0.288842 1 Xe pz - 7 -0.196751 1 Xe px - - Vector 19 Occ=2.000000D+00 E=-2.354585D+00 - MO Center= -7.7D-17, -4.2D-18, 5.1D-17, r^2= 2.5D-01 + 13 1.058127 1 Xe px 10 0.649776 1 Xe px + 14 0.539550 1 Xe py 11 0.331327 1 Xe py + 7 -0.190363 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.354585D+00 + MO Center= -2.3D-16, -2.6D-16, -3.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.869240 1 Xe dxz 24 -0.745776 1 Xe dxz - - Vector 20 Occ=2.000000D+00 E=-2.354585D+00 - MO Center= -3.3D-16, 4.7D-17, -4.7D-18, r^2= 2.5D-01 + 33 1.072247 1 Xe dzz 31 -0.622256 1 Xe dyy + 28 -0.449990 1 Xe dxx 27 -0.427797 1 Xe dzz + 25 0.248263 1 Xe dyy 22 0.179534 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.354585D+00 + MO Center= -8.8D-16, -2.9D-16, 1.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.869148 1 Xe dxy 23 -0.745739 1 Xe dxy - - Vector 21 Occ=2.000000D+00 E=-2.354585D+00 - MO Center= 1.5D-16, 3.1D-16, 2.2D-17, r^2= 2.5D-01 + 28 0.978864 1 Xe dxx 31 -0.881164 1 Xe dyy + 22 -0.390540 1 Xe dxx 25 0.351560 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.354585D+00 + MO Center= 1.5D-16, -8.6D-17, 2.3D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.045937 1 Xe dyy 33 -0.753204 1 Xe dzz - 25 -0.417300 1 Xe dyy 27 0.300508 1 Xe dzz - 28 -0.292733 1 Xe dxx - - Vector 22 Occ=2.000000D+00 E=-2.354585D+00 - MO Center= -1.2D-15, -1.7D-16, -4.6D-16, r^2= 2.5D-01 + 29 1.850783 1 Xe dxy 23 -0.738412 1 Xe dxy + 32 0.257069 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.354585D+00 + MO Center= 4.4D-18, -4.2D-17, 1.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.031973 1 Xe dxx 33 -0.767685 1 Xe dzz - 22 -0.411729 1 Xe dxx 27 0.306285 1 Xe dzz - 31 -0.264287 1 Xe dyy 32 -0.218092 1 Xe dyz - - Vector 23 Occ=2.000000D+00 E=-2.354585D+00 - MO Center= 1.2D-17, -4.5D-16, 2.1D-16, r^2= 2.5D-01 + 32 1.556413 1 Xe dyz 30 1.006901 1 Xe dxz + 26 -0.620966 1 Xe dyz 24 -0.401726 1 Xe dxz + 29 -0.217991 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.354585D+00 + MO Center= 1.7D-16, -9.7D-17, 2.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.856627 1 Xe dyz 26 -0.740744 1 Xe dyz - - Vector 24 Occ=2.000000D+00 E=-6.715370D-01 - MO Center= -9.8D-16, 3.6D-15, 2.1D-15, r^2= 1.2D+00 + 30 1.574113 1 Xe dxz 32 -0.996847 1 Xe dyz + 24 -0.628028 1 Xe dxz 26 0.397715 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-6.715367D-01 + MO Center= -8.4D-15, 6.0D-15, 7.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.699909 1 Xe s 4 0.663810 1 Xe s - 6 -0.422314 1 Xe s 3 -0.288759 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.082218D-01 - MO Center= -2.9D-16, 2.1D-15, 1.3D-15, r^2= 1.7D+00 + 5 0.699908 1 Xe s 4 0.663810 1 Xe s + 6 -0.422315 1 Xe s 3 -0.288759 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.082215D-01 + MO Center= 7.6D-15, 1.2D-14, 6.6D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.948460 1 Xe py 14 0.559432 1 Xe py - 11 0.251898 1 Xe py 20 0.227574 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-3.082218D-01 - MO Center= -1.6D-15, 6.1D-15, -4.8D-16, r^2= 1.7D+00 + 18 0.866452 1 Xe pz 15 0.511061 1 Xe pz + 16 -0.362310 1 Xe px 12 0.230118 1 Xe pz + 13 -0.213702 1 Xe px 21 0.207897 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.082215D-01 + MO Center= 2.4D-15, -1.4D-15, -3.8D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.898901 1 Xe pz 15 0.530201 1 Xe pz - 16 0.302589 1 Xe px 12 0.238736 1 Xe pz - 21 0.215683 1 Xe pz 13 0.178477 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-3.082218D-01 - MO Center= 2.6D-15, -5.5D-15, -3.6D-15, r^2= 1.7D+00 + 17 0.827302 1 Xe py 14 0.487969 1 Xe py + 16 0.365608 1 Xe px 18 0.291556 1 Xe pz + 11 0.219720 1 Xe py 13 0.215647 1 Xe px + 20 0.198503 1 Xe py 15 0.171969 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.082215D-01 + MO Center= -5.3D-15, -4.6D-15, 9.9D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.900599 1 Xe px 13 0.531202 1 Xe px - 18 -0.303341 1 Xe pz 10 0.239187 1 Xe px - 19 0.216090 1 Xe px 15 -0.178921 1 Xe pz - - Vector 28 Occ=0.000000D+00 E= 1.450484D-01 - MO Center= -3.0D-13, 9.1D-14, 2.2D-14, r^2= 4.2D+00 + 16 0.798852 1 Xe px 13 0.471189 1 Xe px + 17 -0.444499 1 Xe py 14 -0.262180 1 Xe py + 18 0.259535 1 Xe pz 10 0.212165 1 Xe px + 19 0.191677 1 Xe px 15 0.153082 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 1.450485D-01 + MO Center= -1.8D-13, 1.1D-13, 2.8D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.911508 1 Xe s 5 1.732351 1 Xe s @@ -31492,99 +53365,409 @@ set dft:direct F 39 -1.211797 1 Xe dzz 4 0.757963 1 Xe s 28 0.670391 1 Xe dxx 31 0.670391 1 Xe dyy 33 0.670391 1 Xe dzz 3 -0.386927 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 1.795542D-01 - MO Center= -3.1D-15, -1.2D-14, -1.2D-14, r^2= 5.0D+00 + + Vector 29 Occ=0.000000D+00 E= 1.795544D-01 + MO Center= 1.4D-13, 3.4D-14, 1.3D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.311164 1 Xe py 17 -1.183496 1 Xe py - 14 -0.473976 1 Xe py 11 -0.202326 1 Xe py - 21 0.202281 1 Xe pz 19 0.193868 1 Xe px - 18 -0.182585 1 Xe pz 16 -0.174991 1 Xe px - - Vector 30 Occ=0.000000D+00 E= 1.795542D-01 - MO Center= 3.0D-13, -5.3D-14, 1.7D-14, r^2= 5.0D+00 + 19 1.310141 1 Xe px 16 -1.182572 1 Xe px + 13 -0.473606 1 Xe px 20 0.281857 1 Xe py + 17 -0.254413 1 Xe py 10 -0.202168 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 1.795544D-01 + MO Center= 7.3D-15, -1.6D-14, -6.4D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.321688 1 Xe px 16 -1.192994 1 Xe px - 13 -0.477780 1 Xe px 20 -0.208593 1 Xe py - 10 -0.203950 1 Xe px 17 0.188282 1 Xe py - - Vector 31 Occ=0.000000D+00 E= 1.795542D-01 - MO Center= -2.9D-15, 4.5D-15, -3.3D-14, r^2= 5.0D+00 + 21 1.304695 1 Xe pz 18 -1.177656 1 Xe pz + 15 -0.471637 1 Xe pz 20 0.290832 1 Xe py + 17 -0.262514 1 Xe py 12 -0.201327 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 1.795544D-01 + MO Center= 2.9D-14, -1.4D-13, 2.4D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.322668 1 Xe pz 18 -1.193880 1 Xe pz - 15 -0.478134 1 Xe pz 12 -0.204101 1 Xe pz - 20 -0.187061 1 Xe py 17 0.168847 1 Xe py - - Vector 32 Occ=0.000000D+00 E= 2.664944D-01 - MO Center= -3.0D-15, 1.2D-14, 3.0D-15, r^2= 1.9D+00 + 20 1.278134 1 Xe py 17 -1.153682 1 Xe py + 14 -0.462036 1 Xe py 21 -0.306079 1 Xe pz + 18 0.276276 1 Xe pz 19 -0.265222 1 Xe px + 16 0.239397 1 Xe px 11 -0.197229 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.664946D-01 + MO Center= 9.4D-15, 1.5D-14, -1.2D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.659909 1 Xe dxy 29 0.557733 1 Xe dxy - 36 0.535509 1 Xe dxz 38 0.443451 1 Xe dyz - 23 -0.197714 1 Xe dxy 30 0.179932 1 Xe dxz - - Vector 33 Occ=0.000000D+00 E= 2.664944D-01 - MO Center= 2.2D-15, 4.4D-16, 4.6D-15, r^2= 1.9D+00 + 34 1.033897 1 Xe dxx 39 -0.537139 1 Xe dzz + 37 -0.496759 1 Xe dyy 28 0.347392 1 Xe dxx + 38 -0.216655 1 Xe dyz 35 0.208698 1 Xe dxy + 33 -0.180480 1 Xe dzz 31 -0.166912 1 Xe dyy + + Vector 33 Occ=0.000000D+00 E= 2.664946D-01 + MO Center= -1.6D-15, 7.5D-15, 2.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.612159 1 Xe dxz 35 -0.668320 1 Xe dxy - 30 0.541689 1 Xe dxz 38 0.494140 1 Xe dyz - 29 -0.224557 1 Xe dxy 24 -0.192026 1 Xe dxz - 32 0.166032 1 Xe dyz - - Vector 34 Occ=0.000000D+00 E= 2.664944D-01 - MO Center= 1.4D-15, -5.3D-15, 7.6D-15, r^2= 1.9D+00 + 37 0.884846 1 Xe dyy 39 -0.874355 1 Xe dzz + 35 -0.360527 1 Xe dxy 31 0.297310 1 Xe dyy + 33 -0.293785 1 Xe dzz 38 -0.227459 1 Xe dyz + 36 0.166675 1 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 2.664946D-01 + MO Center= 3.4D-15, -6.0D-15, 4.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.626097 1 Xe dyz 36 -0.646056 1 Xe dxz - 32 0.546372 1 Xe dyz 35 -0.286265 1 Xe dxy - 39 -0.229506 1 Xe dzz 30 -0.217076 1 Xe dxz - 26 -0.193687 1 Xe dyz - - Vector 35 Occ=0.000000D+00 E= 2.664944D-01 - MO Center= -9.0D-16, 1.1D-15, -5.1D-15, r^2= 1.9D+00 + 35 1.253273 1 Xe dxy 38 1.217556 1 Xe dyz + 29 0.421103 1 Xe dxy 32 0.409102 1 Xe dyz + 36 -0.244787 1 Xe dxz 37 0.224087 1 Xe dyy + 39 -0.213179 1 Xe dzz + + Vector 35 Occ=0.000000D+00 E= 2.664946D-01 + MO Center= -7.3D-15, -1.0D-14, 8.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.005232 1 Xe dzz 37 -0.622998 1 Xe dyy - 38 0.450540 1 Xe dyz 34 -0.382234 1 Xe dxx - 33 0.337760 1 Xe dzz 31 -0.209329 1 Xe dyy - 32 0.151382 1 Xe dyz - - Vector 36 Occ=0.000000D+00 E= 2.664944D-01 - MO Center= 6.8D-15, -3.9D-14, -3.3D-15, r^2= 1.9D+00 + 38 -1.280502 1 Xe dyz 35 1.244570 1 Xe dxy + 32 -0.430252 1 Xe dyz 29 0.418178 1 Xe dxy + 34 -0.170386 1 Xe dxx 36 0.154006 1 Xe dxz + 26 0.152522 1 Xe dyz + + Vector 36 Occ=0.000000D+00 E= 2.664946D-01 + MO Center= 3.5D-15, 8.5D-16, 4.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.959656 1 Xe dxx 37 -0.838733 1 Xe dyy - 28 0.322447 1 Xe dxx 31 -0.281816 1 Xe dyy - - Vector 37 Occ=0.000000D+00 E= 1.111156D+00 - MO Center= -1.5D-16, -6.1D-15, -1.3D-15, r^2= 2.8D+00 + 36 1.785368 1 Xe dxz 30 0.599888 1 Xe dxz + 38 0.289500 1 Xe dyz 24 -0.212657 1 Xe dxz + + Vector 37 Occ=0.000000D+00 E= 1.111157D+00 + MO Center= 7.0D-16, -2.1D-16, -1.8D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.844961 1 Xe s 34 -2.745396 1 Xe dxx + 6 5.844960 1 Xe s 34 -2.745396 1 Xe dxx 37 -2.745396 1 Xe dyy 39 -2.745396 1 Xe dzz 28 1.472807 1 Xe dxx 31 1.472807 1 Xe dyy 33 1.472807 1 Xe dzz 5 -1.304249 1 Xe s 4 1.196061 1 Xe s 2 -0.153871 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.154809D+00 + MO Center= -2.2D-16, 7.5D-16, -2.3D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.056774 1 Xe py 11 0.648945 1 Xe py + 13 -0.521863 1 Xe px 10 -0.320466 1 Xe px + 8 -0.190120 1 Xe py 15 0.175337 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.154809D+00 + MO Center= 8.2D-17, 1.6D-16, 5.7D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.014255 1 Xe pz 12 0.622835 1 Xe pz + 13 -0.477389 1 Xe px 14 -0.404030 1 Xe py + 10 -0.293156 1 Xe px 11 -0.248107 1 Xe py + 9 -0.182471 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.354585D+00 + MO Center= 4.6D-16, 7.2D-17, -4.2D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.026505 1 Xe dzz 28 -0.787409 1 Xe dxx + 27 -0.409547 1 Xe dzz 22 0.314155 1 Xe dxx + 31 -0.239096 1 Xe dyy 29 -0.168010 1 Xe dxy + + Vector 20 Occ=1.000000D+00 E=-2.354585D+00 + MO Center= 3.0D-16, -3.5D-16, 5.9D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.993987 1 Xe dyy 28 -0.662205 1 Xe dxx + 29 -0.631813 1 Xe dxy 25 -0.396574 1 Xe dyy + 33 -0.331782 1 Xe dzz 22 0.264202 1 Xe dxx + 23 0.252076 1 Xe dxy 32 -0.153774 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.354585D+00 + MO Center= 3.0D-16, -3.8D-16, 1.6D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.722676 1 Xe dxy 23 -0.687301 1 Xe dxy + 31 0.345774 1 Xe dyy 28 -0.324444 1 Xe dxx + 32 0.278832 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.354585D+00 + MO Center= 3.8D-17, 8.5D-17, -1.6D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.841782 1 Xe dyz 26 -0.734821 1 Xe dyz + 29 -0.317774 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.354585D+00 + MO Center= 2.2D-17, -1.3D-18, 3.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.868627 1 Xe dxz 24 -0.745531 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-6.715367D-01 + MO Center= -6.4D-15, 6.0D-15, -5.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.699908 1 Xe s 4 0.663810 1 Xe s + 6 -0.422315 1 Xe s 3 -0.288759 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.082215D-01 + MO Center= -2.6D-15, 1.6D-15, 1.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.853720 1 Xe pz 15 0.503552 1 Xe pz + 17 0.415325 1 Xe py 14 0.244972 1 Xe py + 12 0.226737 1 Xe pz 21 0.204842 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.082215D-01 + MO Center= 3.0D-15, 1.6D-15, -8.7D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.915030 1 Xe px 13 0.539714 1 Xe px + 10 0.243020 1 Xe px 19 0.219553 1 Xe px + 17 0.210075 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.082215D-01 + MO Center= 1.6D-15, 4.9D-15, 1.5D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.828538 1 Xe py 14 0.488699 1 Xe py + 18 -0.390606 1 Xe pz 16 -0.253087 1 Xe px + 15 -0.230392 1 Xe pz 11 0.220049 1 Xe py + 20 0.198800 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.450485D-01 + MO Center= -8.6D-14, 1.1D-13, -1.7D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.911508 1 Xe s 5 1.732351 1 Xe s + 34 -1.211797 1 Xe dxx 37 -1.211797 1 Xe dyy + 39 -1.211797 1 Xe dzz 4 0.757963 1 Xe s + 28 0.670391 1 Xe dxx 31 0.670391 1 Xe dyy + 33 0.670391 1 Xe dzz 3 -0.386927 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.795544D-01 + MO Center= 1.5D-14, -1.3D-13, 1.2D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.325532 1 Xe py 17 -1.196465 1 Xe py + 14 -0.479170 1 Xe py 11 -0.204543 1 Xe py + 19 -0.155175 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 1.795544D-01 + MO Center= -3.5D-14, 2.6D-15, 1.2D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.292208 1 Xe pz 18 -1.166385 1 Xe pz + 15 -0.467123 1 Xe pz 19 -0.347387 1 Xe px + 16 0.313562 1 Xe px 12 -0.199401 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 1.795544D-01 + MO Center= 9.7D-14, 1.7D-14, 2.7D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.285651 1 Xe px 16 -1.160467 1 Xe px + 13 -0.464753 1 Xe px 21 0.333636 1 Xe pz + 18 -0.301149 1 Xe pz 10 -0.198389 1 Xe px + 20 0.182877 1 Xe py 17 -0.165070 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.664946D-01 + MO Center= 2.9D-16, -7.5D-15, 6.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.046643 1 Xe dyy 39 -0.582992 1 Xe dzz + 34 -0.463652 1 Xe dxx 31 0.351675 1 Xe dyy + 33 -0.195887 1 Xe dzz 28 -0.155788 1 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 2.664946D-01 + MO Center= 6.2D-15, -1.6D-16, -4.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.939669 1 Xe dxx 39 -0.868967 1 Xe dzz + 28 0.315731 1 Xe dxx 33 -0.291975 1 Xe dzz + + Vector 34 Occ=0.000000D+00 E= 2.664946D-01 + MO Center= -1.9D-16, 3.3D-15, 2.2D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.472715 1 Xe dyz 35 -0.829946 1 Xe dxy + 36 0.664929 1 Xe dxz 32 0.494836 1 Xe dyz + 29 -0.278864 1 Xe dxy 30 0.223418 1 Xe dxz + 26 -0.175417 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 2.664946D-01 + MO Center= 2.2D-15, -2.9D-15, 2.0D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.429952 1 Xe dxy 38 1.015175 1 Xe dyz + 29 0.480467 1 Xe dxy 36 -0.471947 1 Xe dxz + 32 0.341101 1 Xe dyz 23 -0.170323 1 Xe dxy + 30 -0.158575 1 Xe dxz + + Vector 36 Occ=0.000000D+00 E= 2.664946D-01 + MO Center= 3.5D-15, -9.2D-16, -2.6D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.622084 1 Xe dxz 35 0.755475 1 Xe dxy + 30 0.545024 1 Xe dxz 38 -0.302642 1 Xe dyz + 29 0.253841 1 Xe dxy 24 -0.193209 1 Xe dxz + + Vector 37 Occ=0.000000D+00 E= 1.111157D+00 + MO Center= 7.5D-16, 1.2D-16, 2.6D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.844960 1 Xe s 34 -2.745396 1 Xe dxx + 37 -2.745396 1 Xe dyy 39 -2.745396 1 Xe dzz + 28 1.472807 1 Xe dxx 31 1.472807 1 Xe dyy + 33 1.472807 1 Xe dzz 5 -1.304249 1 Xe s + 4 1.196061 1 Xe s 2 -0.153871 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 16.0s wall: 16.1s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 4 3 6 9 8 7 10 + overlap 1.000 1.000 0.633 0.712 0.810 1.000 0.701 0.914 0.780 0.889 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 14 11 12 15 17 18 16 19 20 + overlap 0.685 0.584 0.655 0.694 1.000 0.986 0.887 0.897 0.919 0.854 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 25 27 28 31 30 + overlap 0.933 0.834 0.835 1.000 0.735 0.673 0.744 1.000 0.973 0.972 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 33 32 35 34 36 37 38 39 + overlap 0.987 0.898 0.874 0.957 0.857 0.876 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.53E-4 2.55E-4 2.57E-4 5.15E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.0 1.0 1.0 1.0 1.0 1.0 0.21 0.0 0.0 0.0 +dft:xcrho 35 52 75 0.13 0.14 0.14 0.13 0.13 0.14 1.84E-3 0.0 0.0 0.0 +dft:tabcd 35 52 75 0.18 0.19 0.21 0.18 0.19 0.20 2.71E-3 0.0 0.0 0.0 +dft:ebf 35 52 75 4.80E-2 5.20E-2 5.60E-2 4.70E-2 4.99E-2 5.22E-2 6.96E-4 0.0 0.0 0.0 +dft:excf 35 52 75 0.13 0.13 0.13 0.13 0.13 0.14 1.80E-3 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.75E-3 2.00E-3 2.79E-3 2.79E-3 2.80E-3 2.54E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.96E-5 4.17E-5 4.41E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 1.60E-3 1.61E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 5.10E-3 5.10E-3 5.10E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.0 1.0 1.0 1.0 1.0 1.0 0.21 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 4.75E-3 4.84E-3 4.88E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.50E-3 1.20E-2 1.21E-2 1.21E-2 1.21E-2 1.21E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 +dft:total 1 1 1 1.2 1.2 1.2 1.3 1.3 1.3 1.3 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.00D-04s + + + Task times cpu: 1.2s wall: 1.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F T 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F T T F 0.000000 1.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 T T F F F 1.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -31602,12 +53785,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.000 + HCTH147 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -31619,7 +53803,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -31634,7 +53818,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -31643,17 +53827,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH147 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -31662,226 +53841,571 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 113.4 + Time prior to 1st pass: 113.4 - Time after variat. SCF: 1353.1 - Time prior to 1st pass: 1353.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7238.1362393071 -7.24D+03 2.49D-02 6.90D+00 1355.4 - d= 0,ls=0.0,diis 2 -7238.1441086300 -7.87D-03 1.23D-02 1.59D-02 1357.8 - d= 0,ls=0.0,diis 3 -7238.1451324555 -1.02D-03 5.24D-03 8.71D-03 1360.1 - d= 0,ls=0.0,diis 4 -7238.1464693985 -1.34D-03 5.56D-05 3.56D-07 1362.4 - d= 0,ls=0.0,diis 5 -7238.1464694806 -8.22D-08 1.16D-05 3.29D-08 1364.8 - d= 0,ls=0.0,diis 6 -7238.1464694877 -7.07D-09 4.44D-08 4.71D-13 1367.1 + d= 0,ls=0.0,diis 1 -7238.1362388092 -7.24D+03 1.25D-02 1.72D+00 113.6 + 1.25D-02 1.72D+00 + d= 0,ls=0.0,diis 2 -7238.1441081525 -7.87D-03 6.14D-03 3.97D-03 113.8 + 6.14D-03 3.97D-03 + d= 0,ls=0.0,diis 3 -7238.1451325025 -1.02D-03 2.62D-03 2.18D-03 114.0 + 2.62D-03 2.18D-03 + d= 0,ls=0.0,diis 4 -7238.1464693968 -1.34D-03 2.78D-05 8.91D-08 114.2 + 2.78D-05 8.91D-08 + d= 0,ls=0.0,diis 5 -7238.1464694791 -8.23D-08 5.82D-06 8.25D-09 114.4 + 5.82D-06 8.25D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7238.146469487722 - One electron energy = -9933.885492074605 - Coulomb energy = 2881.555355939172 - Exchange-Corr. energy = -185.816333352289 + Total DFT energy = -7238.146469479110 + One electron energy = -9933.881560729969 + Coulomb energy = 2881.551305820129 + Exchange-Corr. energy = -185.816214569269 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 54.000000031596 + Numeric. integr. density = 54.000000031609 - Total iterative time = 14.0s + Total iterative time = 1.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.153914D+00 - MO Center= -3.6D-16, 2.0D-16, 3.2D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.153913D+00 + MO Center= -5.0D-17, -8.7D-16, 2.0D-15, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.171535 1 Xe px 10 0.719460 1 Xe px - 7 -0.210794 1 Xe px 14 0.205619 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-5.153914D+00 - MO Center= -2.1D-16, 1.6D-16, 4.2D-16, r^2= 1.9D-01 + 15 1.109342 1 Xe pz 12 0.681266 1 Xe pz + 13 0.344793 1 Xe px 14 -0.264933 1 Xe py + 10 0.211743 1 Xe px 9 -0.199603 1 Xe pz + 11 -0.162700 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.153913D+00 + MO Center= 2.0D-15, -1.2D-16, -6.6D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.181735 1 Xe pz 12 0.725724 1 Xe pz - 9 -0.212629 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.353658D+00 - MO Center= 2.4D-17, -3.3D-16, -8.5D-17, r^2= 2.5D-01 + 13 1.095661 1 Xe px 10 0.672864 1 Xe px + 15 -0.399042 1 Xe pz 12 -0.245058 1 Xe pz + 14 -0.244959 1 Xe py 7 -0.197142 1 Xe px + 11 -0.150434 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.353657D+00 + MO Center= -4.2D-17, -7.8D-16, 5.3D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.828123 1 Xe dyz 26 -0.729449 1 Xe dyz - 29 -0.371151 1 Xe dxy - - Vector 20 Occ=2.000000D+00 E=-2.353658D+00 - MO Center= -3.9D-16, 1.3D-17, -7.9D-17, r^2= 2.5D-01 + 33 1.041012 1 Xe dzz 28 -0.617533 1 Xe dxx + 31 -0.423479 1 Xe dyy 27 -0.415380 1 Xe dzz + 30 -0.278675 1 Xe dxz 29 -0.261993 1 Xe dxy + 22 0.246405 1 Xe dxx 32 0.246358 1 Xe dyz + 25 0.168974 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.353657D+00 + MO Center= -8.9D-16, 7.1D-17, -5.9D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.823672 1 Xe dxy 23 -0.727673 1 Xe dxy - 32 0.374701 1 Xe dyz 30 -0.171523 1 Xe dxz - - Vector 21 Occ=2.000000D+00 E=-2.353658D+00 - MO Center= -1.4D-16, -1.7D-18, -1.7D-16, r^2= 2.5D-01 + 29 1.630563 1 Xe dxy 23 -0.650620 1 Xe dxy + 31 -0.488101 1 Xe dyy 30 0.344434 1 Xe dxz + 28 0.271308 1 Xe dxx 33 0.216793 1 Xe dzz + 25 0.194760 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.353657D+00 + MO Center= -2.6D-16, 7.1D-16, 8.8D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.859397 1 Xe dxz 24 -0.741928 1 Xe dxz - 29 0.177222 1 Xe dxy - - Vector 22 Occ=2.000000D+00 E=-2.353658D+00 - MO Center= 6.3D-18, 7.5D-17, -2.6D-17, r^2= 2.5D-01 + 31 -0.858924 1 Xe dyy 29 -0.808831 1 Xe dxy + 28 0.797361 1 Xe dxx 25 0.342724 1 Xe dyy + 23 0.322736 1 Xe dxy 22 -0.318159 1 Xe dxx + 32 -0.292267 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.353657D+00 + MO Center= -3.0D-16, 7.6D-17, 5.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.075185 1 Xe dxx 33 -0.578452 1 Xe dzz - 31 -0.496733 1 Xe dyy 22 -0.429015 1 Xe dxx - 27 0.230811 1 Xe dzz 25 0.198204 1 Xe dyy - - Vector 23 Occ=2.000000D+00 E=-2.353658D+00 - MO Center= 1.5D-17, 1.4D-16, -2.0D-16, r^2= 2.5D-01 + 30 1.614195 1 Xe dxz 32 -0.794609 1 Xe dyz + 24 -0.644088 1 Xe dxz 26 0.317061 1 Xe dyz + 29 -0.267157 1 Xe dxy 28 -0.245303 1 Xe dxx + 33 0.164015 1 Xe dzz + + Vector 23 Occ=1.000000D+00 E=-2.353657D+00 + MO Center= 2.0D-16, 3.2D-16, 8.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.957074 1 Xe dyy 33 -0.910746 1 Xe dzz - 25 -0.381887 1 Xe dyy 27 0.363401 1 Xe dzz - - Vector 24 Occ=2.000000D+00 E=-6.719540D-01 - MO Center= -7.0D-17, 2.5D-15, 7.6D-16, r^2= 1.2D+00 + 32 1.648501 1 Xe dyz 30 0.832080 1 Xe dxz + 26 -0.657777 1 Xe dyz 24 -0.332012 1 Xe dxz + 29 -0.206909 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-6.719537D-01 + MO Center= -9.7D-15, -1.1D-14, -5.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.699450 1 Xe s 4 0.663952 1 Xe s + 5 0.699449 1 Xe s 4 0.663951 1 Xe s 6 -0.418759 1 Xe s 3 -0.288897 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.086794D-01 - MO Center= 6.9D-16, 3.2D-15, -2.3D-15, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.086792D-01 + MO Center= -1.0D-14, 2.5D-14, -9.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.944350 1 Xe py 14 0.556804 1 Xe py - 11 0.250720 1 Xe py 20 0.224602 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-3.086794D-01 - MO Center= -7.7D-15, 2.5D-15, 2.6D-15, r^2= 1.7D+00 + 17 0.941009 1 Xe py 14 0.554834 1 Xe py + 11 0.249833 1 Xe py 20 0.223807 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.086792D-01 + MO Center= -1.5D-14, -2.7D-15, -8.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.948890 1 Xe px 13 0.559480 1 Xe px - 10 0.251926 1 Xe px 19 0.225681 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-3.086794D-01 - MO Center= -5.3D-15, 1.9D-15, -2.1D-16, r^2= 1.7D+00 + 18 0.878297 1 Xe pz 15 0.517858 1 Xe pz + 16 -0.366269 1 Xe px 12 0.233184 1 Xe pz + 13 -0.215958 1 Xe px 21 0.208892 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.086792D-01 + MO Center= -1.2D-15, -1.0D-14, 8.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.946664 1 Xe pz 15 0.558168 1 Xe pz - 12 0.251335 1 Xe pz 21 0.225152 1 Xe pz - + 16 0.869788 1 Xe px 13 0.512841 1 Xe px + 18 0.359629 1 Xe pz 10 0.230925 1 Xe px + 15 0.212043 1 Xe pz 19 0.206868 1 Xe px + Vector 28 Occ=0.000000D+00 E= 1.474077D-01 - MO Center= 3.8D-14, -1.4D-13, 5.3D-15, r^2= 4.2D+00 + MO Center= -1.2D-13, -1.1D-13, 6.8D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.896714 1 Xe s 5 1.737090 1 Xe s + 6 4.896715 1 Xe s 5 1.737090 1 Xe s 34 -1.204654 1 Xe dxx 37 -1.204654 1 Xe dyy 39 -1.204654 1 Xe dzz 4 0.750910 1 Xe s 28 0.664599 1 Xe dxx 31 0.664599 1 Xe dyy 33 0.664599 1 Xe dzz 3 -0.387063 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 1.819770D-01 - MO Center= -2.8D-14, 1.2D-13, 8.6D-15, r^2= 5.0D+00 + + Vector 29 Occ=0.000000D+00 E= 1.819771D-01 + MO Center= 1.3D-14, 4.7D-14, -9.0D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.258301 1 Xe py 17 -1.134449 1 Xe py - 14 -0.454178 1 Xe py 21 0.385162 1 Xe pz - 18 -0.347251 1 Xe pz 19 -0.258327 1 Xe px - 16 0.232900 1 Xe px 11 -0.193874 1 Xe py - - Vector 30 Occ=0.000000D+00 E= 1.819770D-01 - MO Center= -3.1D-14, -5.9D-15, -1.2D-14, r^2= 5.0D+00 + 21 1.146981 1 Xe pz 18 -1.034086 1 Xe pz + 19 -0.511988 1 Xe px 20 -0.469793 1 Xe py + 16 0.461594 1 Xe px 17 0.423552 1 Xe py + 15 -0.413997 1 Xe pz 13 0.184800 1 Xe px + 12 -0.176722 1 Xe pz 14 0.169570 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 1.819771D-01 + MO Center= -6.7D-15, 9.2D-14, 3.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.206188 1 Xe px 16 -1.087466 1 Xe px - 21 0.581965 1 Xe pz 18 -0.524684 1 Xe pz - 13 -0.435368 1 Xe px 15 -0.210058 1 Xe pz - 10 -0.185844 1 Xe px - - Vector 31 Occ=0.000000D+00 E= 1.819770D-01 - MO Center= 1.2D-15, 1.3D-14, -3.9D-14, r^2= 5.0D+00 + 20 1.252154 1 Xe py 17 -1.128907 1 Xe py + 21 0.470757 1 Xe pz 14 -0.451959 1 Xe py + 18 -0.424421 1 Xe pz 11 -0.192927 1 Xe py + 15 -0.169918 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 1.819771D-01 + MO Center= 4.5D-14, -1.8D-14, 4.4D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.145150 1 Xe pz 18 -1.032436 1 Xe pz - 19 -0.526099 1 Xe px 16 0.474316 1 Xe px - 20 -0.458534 1 Xe py 15 -0.413337 1 Xe pz - 17 0.413401 1 Xe py 13 0.189893 1 Xe px - 12 -0.176440 1 Xe pz 14 0.165506 1 Xe py - - Vector 32 Occ=0.000000D+00 E= 2.653940D-01 - MO Center= 1.7D-15, -3.2D-15, 2.1D-16, r^2= 1.9D+00 + 19 1.235868 1 Xe px 16 -1.114224 1 Xe px + 21 0.511102 1 Xe pz 18 -0.460795 1 Xe pz + 13 -0.446081 1 Xe px 10 -0.190417 1 Xe px + 15 -0.184480 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 2.653942D-01 + MO Center= 2.6D-15, 5.3D-15, -9.9D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.781258 1 Xe dxy 29 0.598734 1 Xe dxy - 23 -0.212276 1 Xe dxy 36 -0.196503 1 Xe dxz - 37 -0.154261 1 Xe dyy - - Vector 33 Occ=0.000000D+00 E= 2.653940D-01 - MO Center= -2.0D-15, -1.1D-14, 9.0D-16, r^2= 1.9D+00 + 35 0.952176 1 Xe dxy 39 -0.740246 1 Xe dzz + 37 0.727141 1 Xe dyy 36 -0.491601 1 Xe dxz + 29 0.320055 1 Xe dxy 33 -0.248819 1 Xe dzz + 31 0.244414 1 Xe dyy 30 -0.165242 1 Xe dxz + + Vector 33 Occ=0.000000D+00 E= 2.653942D-01 + MO Center= 9.4D-14, -2.5D-14, 1.7D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 -0.923032 1 Xe dyy 34 0.872737 1 Xe dxx - 31 -0.310258 1 Xe dyy 28 0.293353 1 Xe dxx - 35 -0.224584 1 Xe dxy - - Vector 34 Occ=0.000000D+00 E= 2.653940D-01 - MO Center= 7.8D-15, -3.6D-15, 5.9D-15, r^2= 1.9D+00 + 34 1.017370 1 Xe dxx 37 -0.604080 1 Xe dyy + 39 -0.413290 1 Xe dzz 28 0.341968 1 Xe dxx + 38 0.325261 1 Xe dyz 35 0.215274 1 Xe dxy + 31 -0.203049 1 Xe dyy + + Vector 34 Occ=0.000000D+00 E= 2.653942D-01 + MO Center= 1.2D-15, 5.1D-15, -2.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.937632 1 Xe dyz 39 -0.892586 1 Xe dzz - 34 0.459337 1 Xe dxx 37 0.433249 1 Xe dyy - 32 0.315166 1 Xe dyz 33 -0.300025 1 Xe dzz - 35 0.184983 1 Xe dxy 28 0.154397 1 Xe dxx - - Vector 35 Occ=0.000000D+00 E= 2.653940D-01 - MO Center= 8.4D-15, 4.0D-15, 3.4D-14, r^2= 1.9D+00 + 35 1.503673 1 Xe dxy 39 0.573253 1 Xe dzz + 29 0.505429 1 Xe dxy 37 -0.406103 1 Xe dyy + 33 0.192687 1 Xe dzz 23 -0.179196 1 Xe dxy + 34 -0.167150 1 Xe dxx + + Vector 35 Occ=0.000000D+00 E= 2.653942D-01 + MO Center= -1.9D-15, 4.8D-15, 6.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.542935 1 Xe dyz 39 0.544218 1 Xe dzz - 32 0.518626 1 Xe dyz 34 -0.349216 1 Xe dxx - 37 -0.195003 1 Xe dyy 26 -0.183875 1 Xe dyz - 33 0.182928 1 Xe dzz - - Vector 36 Occ=0.000000D+00 E= 2.653940D-01 - MO Center= 1.7D-14, -6.8D-16, -1.1D-14, r^2= 1.9D+00 + 38 1.751715 1 Xe dyz 32 0.588803 1 Xe dyz + 36 -0.344216 1 Xe dxz 26 -0.208755 1 Xe dyz + 34 -0.194371 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 2.653942D-01 + MO Center= 5.6D-15, 1.7D-15, -1.2D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.804530 1 Xe dxz 30 0.606556 1 Xe dxz - 24 -0.215049 1 Xe dxz 35 0.205431 1 Xe dxy - + 36 1.712589 1 Xe dxz 30 0.575652 1 Xe dxz + 38 0.357319 1 Xe dyz 35 0.293891 1 Xe dxy + 39 -0.209631 1 Xe dzz 24 -0.204093 1 Xe dxz + 37 0.185066 1 Xe dyy + Vector 37 Occ=0.000000D+00 E= 1.111450D+00 - MO Center= -7.5D-16, 9.5D-15, 6.3D-15, r^2= 2.8D+00 + MO Center= 1.7D-16, -1.0D-15, -1.1D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.856898 1 Xe s 34 -2.748323 1 Xe dxx + 6 5.856897 1 Xe s 34 -2.748323 1 Xe dxx 37 -2.748323 1 Xe dyy 39 -2.748323 1 Xe dzz 28 1.474671 1 Xe dxx 31 1.474671 1 Xe dyy 33 1.474671 1 Xe dzz 5 -1.300817 1 Xe s 4 1.197957 1 Xe s 2 -0.153930 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.153913D+00 + MO Center= 2.3D-16, 1.2D-15, 6.3D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.940702 1 Xe px 14 -0.599529 1 Xe py + 10 0.577701 1 Xe px 15 -0.418756 1 Xe pz + 11 -0.368181 1 Xe py 12 -0.257166 1 Xe pz + 7 -0.169260 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.153913D+00 + MO Center= 7.6D-17, 3.0D-16, -2.5D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.026246 1 Xe py 11 0.630235 1 Xe py + 13 0.585516 1 Xe px 10 0.359576 1 Xe px + 8 -0.184652 1 Xe py 15 -0.153952 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.353657D+00 + MO Center= 2.0D-16, -5.0D-16, 3.9D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.037129 1 Xe dzz 31 -0.757128 1 Xe dyy + 27 -0.413830 1 Xe dzz 25 0.302106 1 Xe dyy + 28 -0.280001 1 Xe dxx 32 0.190558 1 Xe dyz + + Vector 20 Occ=1.000000D+00 E=-2.353657D+00 + MO Center= -1.3D-15, 1.5D-16, 1.7D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.953931 1 Xe dxx 31 -0.696789 1 Xe dyy + 29 -0.682855 1 Xe dxy 22 -0.380633 1 Xe dxx + 32 0.315212 1 Xe dyz 25 0.278030 1 Xe dyy + 23 0.272469 1 Xe dxy 33 -0.257142 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.353657D+00 + MO Center= -2.3D-16, -7.9D-16, -9.2D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.671717 1 Xe dxy 23 -0.667040 1 Xe dxy + 28 0.416324 1 Xe dxx 32 -0.336432 1 Xe dyz + 31 -0.291005 1 Xe dyy 30 0.201283 1 Xe dxz + 22 -0.166120 1 Xe dxx + + Vector 22 Occ=1.000000D+00 E=-2.353657D+00 + MO Center= -1.7D-16, 8.9D-16, -3.5D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.699099 1 Xe dyz 26 -0.677966 1 Xe dyz + 30 -0.568760 1 Xe dxz 29 0.474442 1 Xe dxy + 24 0.226944 1 Xe dxz 23 -0.189310 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.353657D+00 + MO Center= 2.3D-16, 1.3D-16, -2.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.767735 1 Xe dxz 24 -0.705353 1 Xe dxz + 32 0.599978 1 Xe dyz 26 -0.239400 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-6.719537D-01 + MO Center= -8.5D-15, -1.3D-14, -8.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.699449 1 Xe s 4 0.663951 1 Xe s + 6 -0.418759 1 Xe s 3 -0.288897 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.086792D-01 + MO Center= -8.0D-15, 1.4D-14, -6.5D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.923216 1 Xe py 14 0.544343 1 Xe py + 11 0.245109 1 Xe py 18 0.220763 1 Xe pz + 20 0.219576 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.086792D-01 + MO Center= -3.2D-15, -7.4D-15, 2.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.757074 1 Xe px 18 -0.571360 1 Xe pz + 13 0.446383 1 Xe px 15 -0.336883 1 Xe pz + 10 0.201000 1 Xe px 19 0.180061 1 Xe px + 12 -0.151693 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.086792D-01 + MO Center= -3.0D-14, -1.6D-14, -5.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.728517 1 Xe pz 16 0.572629 1 Xe px + 15 0.429545 1 Xe pz 13 0.337631 1 Xe px + 17 -0.217451 1 Xe py 12 0.193418 1 Xe pz + 21 0.173269 1 Xe pz 10 0.152030 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.474077D-01 + MO Center= -9.1D-14, 2.8D-13, -1.7D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.896715 1 Xe s 5 1.737090 1 Xe s + 34 -1.204654 1 Xe dxx 37 -1.204654 1 Xe dyy + 39 -1.204654 1 Xe dzz 4 0.750910 1 Xe s + 28 0.664599 1 Xe dxx 31 0.664599 1 Xe dyy + 33 0.664599 1 Xe dzz 3 -0.387063 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.819771D-01 + MO Center= -5.4D-16, 2.1D-14, 1.1D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.314073 1 Xe pz 18 -1.184732 1 Xe pz + 15 -0.474309 1 Xe pz 20 0.266716 1 Xe py + 17 -0.240464 1 Xe py 12 -0.202467 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.819771D-01 + MO Center= 2.0D-13, -6.2D-14, 1.8D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.234575 1 Xe px 16 -1.113058 1 Xe px + 20 -0.508821 1 Xe py 17 0.458739 1 Xe py + 13 -0.445614 1 Xe px 10 -0.190218 1 Xe px + 14 0.183657 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 1.819771D-01 + MO Center= -1.2D-13, -2.1D-13, 2.8D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.211761 1 Xe py 17 -1.092491 1 Xe py + 19 0.523211 1 Xe px 16 -0.471713 1 Xe px + 14 -0.437380 1 Xe py 21 -0.237248 1 Xe pz + 18 0.213897 1 Xe pz 13 -0.188851 1 Xe px + 11 -0.186703 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.653942D-01 + MO Center= 2.5D-15, 3.3D-15, 3.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.640325 1 Xe dyz 35 -0.612192 1 Xe dxy + 32 0.551362 1 Xe dyz 37 -0.254802 1 Xe dyy + 29 -0.205776 1 Xe dxy 36 0.206490 1 Xe dxz + 26 -0.195481 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 2.653942D-01 + MO Center= 1.1D-15, 8.9D-15, 1.6D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.926074 1 Xe dzz 37 -0.763276 1 Xe dyy + 38 -0.473334 1 Xe dyz 35 -0.316613 1 Xe dxy + 33 0.311281 1 Xe dzz 31 -0.256560 1 Xe dyy + 36 0.216577 1 Xe dxz 34 -0.162798 1 Xe dxx + 32 -0.159102 1 Xe dyz + + Vector 34 Occ=0.000000D+00 E= 2.653942D-01 + MO Center= 1.9D-14, -2.0D-14, -3.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.916976 1 Xe dxx 37 -0.672213 1 Xe dyy + 35 0.659734 1 Xe dxy 36 -0.402480 1 Xe dxz + 28 0.308223 1 Xe dxx 39 -0.244763 1 Xe dzz + 31 -0.225951 1 Xe dyy 29 0.221756 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 2.653942D-01 + MO Center= 1.4D-14, 2.8D-15, 6.6D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.546306 1 Xe dxy 38 0.580475 1 Xe dyz + 29 0.519759 1 Xe dxy 34 -0.375701 1 Xe dxx + 39 0.344783 1 Xe dzz 36 0.233729 1 Xe dxz + 32 0.195115 1 Xe dyz 23 -0.184276 1 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 2.653942D-01 + MO Center= 2.7D-14, -2.6D-15, 1.8D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.731601 1 Xe dxz 30 0.582043 1 Xe dxz + 34 0.266520 1 Xe dxx 39 -0.231953 1 Xe dzz + 38 -0.225452 1 Xe dyz 24 -0.206358 1 Xe dxz + + Vector 37 Occ=0.000000D+00 E= 1.111450D+00 + MO Center= -6.2D-16, -3.0D-15, 4.9D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.856897 1 Xe s 34 -2.748323 1 Xe dxx + 37 -2.748323 1 Xe dyy 39 -2.748323 1 Xe dzz + 28 1.474671 1 Xe dxx 31 1.474671 1 Xe dyy + 33 1.474671 1 Xe dzz 5 -1.300817 1 Xe s + 4 1.197957 1 Xe s 2 -0.153930 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 15.9s wall: 15.9s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 9 7 8 10 + overlap 1.000 1.000 0.808 0.820 0.629 1.000 0.836 0.717 0.778 0.659 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 14 13 11 15 18 16 17 19 21 + overlap 0.633 0.717 0.661 0.698 1.000 0.933 0.985 0.947 0.908 0.932 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 23 23 24 25 26 27 28 29 31 + overlap 0.899 0.688 0.706 1.000 0.986 0.862 0.873 1.000 0.775 0.754 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 33 34 35 32 36 37 38 39 + overlap 0.912 0.868 0.923 0.850 0.835 0.908 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.57E-4 2.59E-4 2.61E-4 5.22E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.0 1.0 1.0 1.0 1.0 1.0 0.21 0.0 0.0 0.0 +dft:xcrho 35 51 75 0.13 0.14 0.14 0.13 0.14 0.14 1.84E-3 0.0 0.0 0.0 +dft:tabcd 35 51 75 0.18 0.19 0.20 0.18 0.19 0.20 2.71E-3 0.0 0.0 0.0 +dft:ebf 35 51 75 4.90E-2 5.07E-2 5.50E-2 4.66E-2 4.99E-2 5.33E-2 7.10E-4 0.0 0.0 0.0 +dft:excf 35 51 75 0.12 0.13 0.14 0.12 0.13 0.14 1.88E-3 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.75E-3 2.00E-3 2.79E-3 2.79E-3 2.79E-3 2.54E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.01E-5 4.21E-5 4.51E-5 9.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 1.60E-3 1.60E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 6.00E-3 6.00E-3 6.00E-3 5.12E-3 5.12E-3 5.13E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.0 1.0 1.0 1.0 1.0 1.0 0.21 0.0 0.0 0.0 +dft:dgemm 76 76 76 6.00E-3 6.00E-3 6.00E-3 4.81E-3 4.88E-3 4.92E-3 6.47E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.75E-3 1.20E-2 1.25E-2 1.25E-2 1.25E-2 1.25E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 +dft:total 1 1 1 1.2 1.2 1.2 1.3 1.3 1.3 1.3 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.30D+02 + with a timing overhead of 1.98D-04s + + + Task times cpu: 1.3s wall: 1.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F T 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F T T F 0.000000 1.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 T T F F F 1.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -31899,12 +54423,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.000 + HCTH407 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -31916,7 +54441,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -31931,7 +54456,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -31940,17 +54465,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH407 (AD Boese, NC Handy, J.Chem.Phys. 114, 5497 (2001) doi:10.1063/1.1347371) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -31959,234 +54479,552 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 114.7 + Time prior to 1st pass: 114.7 - Time after variat. SCF: 1369.0 - Time prior to 1st pass: 1369.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7238.2081936433 -7.24D+03 2.44D-02 7.14D+00 1371.4 - d= 0,ls=0.0,diis 2 -7238.2160975236 -7.90D-03 1.29D-02 1.65D-02 1373.7 - d= 0,ls=0.0,diis 3 -7238.2170870020 -9.89D-04 5.62D-03 9.59D-03 1376.1 - d= 0,ls=0.0,diis 4 -7238.2185914439 -1.50D-03 6.89D-05 5.49D-07 1378.5 - d= 0,ls=0.0,diis 5 -7238.2185915781 -1.34D-07 1.46D-05 4.99D-08 1380.8 - d= 0,ls=0.0,diis 6 -7238.2185915890 -1.10D-08 9.60D-08 1.92D-12 1383.1 + d= 0,ls=0.0,diis 1 -7238.2081937394 -7.24D+03 1.22D-02 1.79D+00 114.9 + 1.22D-02 1.79D+00 + d= 0,ls=0.0,diis 2 -7238.2160976158 -7.90D-03 6.45D-03 4.12D-03 115.1 + 6.45D-03 4.12D-03 + d= 0,ls=0.0,diis 3 -7238.2170869888 -9.89D-04 2.81D-03 2.40D-03 115.3 + 2.81D-03 2.40D-03 + d= 0,ls=0.0,diis 4 -7238.2185914429 -1.50D-03 3.44D-05 1.37D-07 115.5 + 3.44D-05 1.37D-07 + d= 0,ls=0.0,diis 5 -7238.2185915770 -1.34D-07 7.32D-06 1.25D-08 115.7 + 7.32D-06 1.25D-08 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7238.218591589015 - One electron energy = -9933.878982980770 - Coulomb energy = 2881.547757814275 - Exchange-Corr. energy = -185.887366422520 + Total DFT energy = -7238.218591577026 + One electron energy = -9933.874153016865 + Coulomb energy = 2881.542781980177 + Exchange-Corr. energy = -185.887220540338 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 54.000000031622 + Numeric. integr. density = 54.000000031638 - Total iterative time = 14.1s + Total iterative time = 1.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.157324D+00 - MO Center= 2.1D-16, -7.4D-16, -1.3D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.157324D+00 + MO Center= -1.2D-15, 5.9D-17, 2.3D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.137148 1 Xe py 11 0.698409 1 Xe py - 15 0.349597 1 Xe pz 12 0.214714 1 Xe pz - 8 -0.204621 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-5.157324D+00 - MO Center= -5.1D-16, -2.6D-17, 1.5D-16, r^2= 1.9D-01 + 13 0.957388 1 Xe px 10 0.588004 1 Xe px + 15 0.507971 1 Xe pz 14 -0.495196 1 Xe py + 12 0.311984 1 Xe pz 11 -0.304137 1 Xe py + 7 -0.172275 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.157324D+00 + MO Center= 1.0D-16, -2.5D-16, -5.1D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.171030 1 Xe px 10 0.719218 1 Xe px - 15 -0.220302 1 Xe pz 7 -0.210718 1 Xe px - - Vector 19 Occ=2.000000D+00 E=-2.356210D+00 - MO Center= -1.8D-16, -2.0D-16, 1.9D-17, r^2= 2.5D-01 + 15 1.067223 1 Xe pz 12 0.655462 1 Xe pz + 13 -0.523498 1 Xe px 10 -0.321519 1 Xe px + 9 -0.192039 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.356210D+00 + MO Center= 5.8D-17, 1.6D-16, -1.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.769486 1 Xe dxy 23 -0.706291 1 Xe dxy - 30 -0.493933 1 Xe dxz 31 0.198539 1 Xe dyy - 24 0.197154 1 Xe dxz - - Vector 20 Occ=2.000000D+00 E=-2.356210D+00 - MO Center= -6.4D-17, -1.5D-17, 1.9D-17, r^2= 2.5D-01 + 33 1.032179 1 Xe dzz 31 -0.785519 1 Xe dyy + 27 -0.411995 1 Xe dzz 25 0.313540 1 Xe dyy + 28 -0.246660 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.356210D+00 + MO Center= 6.1D-16, 9.7D-17, -1.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.800118 1 Xe dxz 24 -0.718518 1 Xe dxz - 29 0.486178 1 Xe dxy 23 -0.194058 1 Xe dxy - - Vector 21 Occ=2.000000D+00 E=-2.356210D+00 - MO Center= 3.4D-18, -8.4D-17, -9.5D-17, r^2= 2.5D-01 + 28 1.048737 1 Xe dxx 31 -0.738965 1 Xe dyy + 22 -0.418604 1 Xe dxx 33 -0.309772 1 Xe dzz + 25 0.294958 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.356210D+00 + MO Center= 2.0D-16, -2.0D-16, 7.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.734773 1 Xe dyz 26 -0.692436 1 Xe dyz - 31 -0.383340 1 Xe dyy 28 0.239667 1 Xe dxx - 29 0.169776 1 Xe dxy 25 0.153010 1 Xe dyy - - Vector 22 Occ=2.000000D+00 E=-2.356210D+00 - MO Center= -4.3D-18, 5.2D-16, 2.3D-16, r^2= 2.5D-01 + 29 1.787342 1 Xe dxy 23 -0.713419 1 Xe dxy + 32 0.536460 1 Xe dyz 26 -0.214128 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.356210D+00 + MO Center= 4.8D-16, -3.1D-17, -1.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.987926 1 Xe dyy 32 0.683387 1 Xe dyz - 28 -0.494437 1 Xe dxx 33 -0.493490 1 Xe dzz - 25 -0.394331 1 Xe dyy 29 -0.314086 1 Xe dxy - 26 -0.272774 1 Xe dyz 22 0.197355 1 Xe dxx - 27 0.196977 1 Xe dzz - - Vector 23 Occ=2.000000D+00 E=-2.356210D+00 - MO Center= -5.2D-18, -2.3D-18, -1.1D-16, r^2= 2.5D-01 + 30 1.862874 1 Xe dxz 24 -0.743567 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.356210D+00 + MO Center= 8.5D-17, 1.1D-16, -3.3D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.945563 1 Xe dzz 28 0.920884 1 Xe dxx - 27 0.377422 1 Xe dzz 22 -0.367572 1 Xe dxx - - Vector 24 Occ=2.000000D+00 E=-6.736458D-01 - MO Center= 7.5D-16, -7.4D-16, 8.2D-16, r^2= 1.2D+00 + 32 1.784974 1 Xe dyz 26 -0.712474 1 Xe dyz + 29 -0.535390 1 Xe dxy 23 0.213701 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-6.736453D-01 + MO Center= -1.1D-14, -3.3D-15, 1.7D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.704780 1 Xe s 4 0.656250 1 Xe s - 6 -0.414853 1 Xe s 3 -0.289177 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.102747D-01 - MO Center= 4.8D-15, -1.5D-15, 8.7D-15, r^2= 1.7D+00 + 6 -0.414854 1 Xe s 3 -0.289177 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.102743D-01 + MO Center= -4.9D-15, 1.6D-15, 5.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.948006 1 Xe py 14 0.558899 1 Xe py - 11 0.251671 1 Xe py 20 0.225582 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-3.102747D-01 - MO Center= -1.5D-15, -5.4D-15, -1.3D-14, r^2= 1.7D+00 + 17 0.949185 1 Xe py 14 0.559594 1 Xe py + 11 0.251984 1 Xe py 20 0.225863 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.102743D-01 + MO Center= -3.2D-15, -4.3D-16, 1.1D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.936407 1 Xe px 13 0.552061 1 Xe px - 10 0.248592 1 Xe px 19 0.222822 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-3.102747D-01 - MO Center= -7.5D-15, -7.6D-15, -2.2D-15, r^2= 1.7D+00 + 16 0.930488 1 Xe px 13 0.548571 1 Xe px + 10 0.247020 1 Xe px 19 0.221414 1 Xe px + 18 0.199886 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.102743D-01 + MO Center= 6.1D-16, -1.0D-15, -6.8D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.940117 1 Xe pz 15 0.554248 1 Xe pz - 12 0.249577 1 Xe pz 21 0.223705 1 Xe pz - - Vector 28 Occ=0.000000D+00 E= 1.432293D-01 - MO Center= 8.5D-15, -5.4D-14, 1.3D-13, r^2= 4.2D+00 + 18 0.928049 1 Xe pz 15 0.547133 1 Xe pz + 12 0.246373 1 Xe pz 21 0.220834 1 Xe pz + 16 -0.199200 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.432295D-01 + MO Center= -3.6D-13, 2.5D-14, 4.1D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.955430 1 Xe s 5 1.716020 1 Xe s 34 -1.232956 1 Xe dxx 37 -1.232956 1 Xe dyy - 39 -1.232956 1 Xe dzz 4 0.781903 1 Xe s + 39 -1.232956 1 Xe dzz 4 0.781902 1 Xe s 28 0.689399 1 Xe dxx 31 0.689399 1 Xe dyy 33 0.689399 1 Xe dzz 3 -0.386813 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 1.739035D-01 - MO Center= 3.8D-14, -1.2D-14, -1.8D-14, r^2= 5.0D+00 + + Vector 29 Occ=0.000000D+00 E= 1.739040D-01 + MO Center= 3.0D-13, -4.3D-14, -4.7D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.206194 1 Xe px 16 -1.087541 1 Xe px - 21 -0.548355 1 Xe pz 18 0.494413 1 Xe pz - 13 -0.435358 1 Xe px 20 -0.206794 1 Xe py - 15 0.197920 1 Xe pz 10 -0.185845 1 Xe px - 17 0.186452 1 Xe py - - Vector 30 Occ=0.000000D+00 E= 1.739035D-01 - MO Center= 6.8D-15, 7.3D-14, -9.7D-15, r^2= 5.0D+00 + 21 1.158773 1 Xe pz 18 -1.044785 1 Xe pz + 19 -0.660359 1 Xe px 16 0.595400 1 Xe px + 15 -0.418242 1 Xe pz 13 0.238347 1 Xe px + 12 -0.178539 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.739040D-01 + MO Center= 8.0D-14, -2.6D-14, 3.7D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.318282 1 Xe py 17 -1.188603 1 Xe py - 14 -0.475814 1 Xe py 21 -0.207834 1 Xe pz - 11 -0.203115 1 Xe py 18 0.187390 1 Xe pz - - Vector 31 Occ=0.000000D+00 E= 1.739035D-01 - MO Center= -5.1D-14, -1.2D-14, -1.1D-13, r^2= 5.0D+00 + 19 1.033735 1 Xe px 16 -0.932047 1 Xe px + 21 0.655213 1 Xe pz 18 -0.590760 1 Xe pz + 20 -0.548132 1 Xe py 17 0.494213 1 Xe py + 13 -0.373111 1 Xe px 15 -0.236489 1 Xe pz + 14 0.197840 1 Xe py 10 -0.159274 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.739040D-01 + MO Center= 3.2D-14, 5.6D-14, 6.1D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.206015 1 Xe pz 18 -1.087380 1 Xe pz - 19 0.571102 1 Xe px 16 -0.514923 1 Xe px - 15 -0.435293 1 Xe pz 13 -0.206131 1 Xe px - 12 -0.185818 1 Xe pz - - Vector 32 Occ=0.000000D+00 E= 2.647667D-01 - MO Center= -4.9D-16, -6.7D-16, 3.1D-16, r^2= 1.9D+00 + 20 1.215886 1 Xe py 17 -1.096280 1 Xe py + 19 0.541921 1 Xe px 16 -0.488613 1 Xe px + 14 -0.438856 1 Xe py 13 -0.195598 1 Xe px + 11 -0.187339 1 Xe py 21 0.162181 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 2.647671D-01 + MO Center= -6.8D-19, 6.6D-16, -1.7D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.919937 1 Xe dyy 35 -0.750567 1 Xe dxy - 34 -0.582568 1 Xe dxx 39 -0.337370 1 Xe dzz - 31 0.309185 1 Xe dyy 38 0.299506 1 Xe dyz - 29 -0.252261 1 Xe dxy 36 0.229299 1 Xe dxz - 28 -0.195797 1 Xe dxx - - Vector 33 Occ=0.000000D+00 E= 2.647667D-01 - MO Center= 5.8D-15, 1.3D-14, 1.5D-14, r^2= 1.9D+00 + 35 1.224072 1 Xe dxy 38 1.154806 1 Xe dyz + 36 -0.671806 1 Xe dxz 29 0.411403 1 Xe dxy + 32 0.388123 1 Xe dyz 30 -0.225790 1 Xe dxz + + Vector 33 Occ=0.000000D+00 E= 2.647671D-01 + MO Center= -1.6D-14, -2.3D-15, -2.9D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.487064 1 Xe dxz 38 0.944194 1 Xe dyz - 30 0.499793 1 Xe dxz 32 0.317338 1 Xe dyz - 35 0.277232 1 Xe dxy 39 0.183997 1 Xe dzz - 24 -0.177246 1 Xe dxz 37 -0.168361 1 Xe dyy - - Vector 34 Occ=0.000000D+00 E= 2.647667D-01 - MO Center= -6.3D-15, 1.1D-14, -2.3D-15, r^2= 1.9D+00 + 39 -0.908295 1 Xe dzz 34 0.903164 1 Xe dxx + 33 -0.305272 1 Xe dzz 28 0.303548 1 Xe dxx + + Vector 34 Occ=0.000000D+00 E= 2.647671D-01 + MO Center= -2.8D-14, -9.4D-15, 2.0D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.592254 1 Xe dxy 29 0.535147 1 Xe dxy - 37 0.434186 1 Xe dyy 36 -0.330223 1 Xe dxz - 38 0.299678 1 Xe dyz 39 -0.252197 1 Xe dzz - 23 -0.189784 1 Xe dxy 34 -0.181989 1 Xe dxx - - Vector 35 Occ=0.000000D+00 E= 2.647667D-01 - MO Center= 1.4D-15, -2.7D-16, -5.4D-15, r^2= 1.9D+00 + 37 1.040381 1 Xe dyy 39 -0.523527 1 Xe dzz + 34 -0.516853 1 Xe dxx 31 0.349666 1 Xe dyy + 38 0.211637 1 Xe dyz 33 -0.175954 1 Xe dzz + 28 -0.173711 1 Xe dxx + + Vector 35 Occ=0.000000D+00 E= 2.647671D-01 + MO Center= -8.5D-16, 2.5D-15, 5.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.494424 1 Xe dyz 36 -0.915795 1 Xe dxz - 32 0.502267 1 Xe dyz 35 -0.345171 1 Xe dxy - 30 -0.307793 1 Xe dxz 26 -0.178123 1 Xe dyz - 34 0.172686 1 Xe dxx 37 -0.163837 1 Xe dyy - - Vector 36 Occ=0.000000D+00 E= 2.647667D-01 - MO Center= 7.7D-16, -1.7D-16, 2.5D-16, r^2= 1.9D+00 + 36 1.650179 1 Xe dxz 35 0.728932 1 Xe dxy + 30 0.554615 1 Xe dxz 29 0.244990 1 Xe dxy + 24 -0.196688 1 Xe dxz 38 0.170585 1 Xe dyz + + Vector 36 Occ=0.000000D+00 E= 2.647671D-01 + MO Center= 4.7D-15, 1.7D-15, -5.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.943494 1 Xe dzz 34 -0.836042 1 Xe dxx - 33 0.317103 1 Xe dzz 36 -0.304867 1 Xe dxz - 28 -0.280989 1 Xe dxx - + 38 1.372595 1 Xe dyz 35 -1.125815 1 Xe dxy + 32 0.461321 1 Xe dyz 29 -0.378380 1 Xe dxy + 36 0.339159 1 Xe dxz 26 -0.163602 1 Xe dyz + Vector 37 Occ=0.000000D+00 E= 1.105316D+00 - MO Center= 5.9D-16, 6.0D-16, -4.4D-16, r^2= 2.8D+00 + MO Center= 1.0D-15, -3.3D-16, -5.4D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.813823 1 Xe s 34 -2.738374 1 Xe dxx 37 -2.738374 1 Xe dyy 39 -2.738374 1 Xe dzz 28 1.472461 1 Xe dxx 31 1.472461 1 Xe dyy 33 1.472461 1 Xe dzz 5 -1.319496 1 Xe s - 4 1.198118 1 Xe s 2 -0.153767 1 Xe s + 4 1.198117 1 Xe s 2 -0.153767 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.157324D+00 + MO Center= -4.1D-16, -9.6D-18, 7.5D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.898387 1 Xe px 15 0.777587 1 Xe pz + 10 0.551767 1 Xe px 12 0.477575 1 Xe pz + 7 -0.161658 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.157324D+00 + MO Center= 1.0D-15, -9.1D-16, 7.1D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.845438 1 Xe pz 13 -0.766188 1 Xe px + 12 0.519248 1 Xe pz 10 -0.470574 1 Xe px + 14 0.343563 1 Xe py 11 0.211008 1 Xe py + 9 -0.152130 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.356210D+00 + MO Center= 1.6D-17, 3.9D-16, -1.4D-15, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.980366 1 Xe dzz 31 -0.873644 1 Xe dyy + 27 -0.391314 1 Xe dzz 25 0.348715 1 Xe dyy + 29 -0.152234 1 Xe dxy + + Vector 20 Occ=1.000000D+00 E=-2.356210D+00 + MO Center= -9.6D-17, 1.2D-16, -3.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.968031 1 Xe dxx 29 -0.819696 1 Xe dxy + 31 -0.534360 1 Xe dyy 33 -0.433671 1 Xe dzz + 22 -0.386390 1 Xe dxx 23 0.327182 1 Xe dxy + 25 0.213290 1 Xe dyy 27 0.173100 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.356210D+00 + MO Center= -2.7D-16, -1.5D-16, 7.9D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.671181 1 Xe dxy 23 -0.667053 1 Xe dxy + 28 0.462101 1 Xe dxx 31 -0.340632 1 Xe dyy + 22 -0.184448 1 Xe dxx + + Vector 22 Occ=1.000000D+00 E=-2.356210D+00 + MO Center= -1.4D-16, 6.4D-17, 1.6D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.701302 1 Xe dxz 32 -0.771308 1 Xe dyz + 24 -0.679076 1 Xe dxz 26 0.307868 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.356210D+00 + MO Center= -3.8D-17, -2.2D-16, -1.2D-15, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.701932 1 Xe dyz 30 0.766638 1 Xe dxz + 26 -0.679327 1 Xe dyz 24 -0.306004 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-6.736453D-01 + MO Center= -1.0D-14, -3.5D-15, 1.4D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.704780 1 Xe s 4 0.656250 1 Xe s + 6 -0.414854 1 Xe s 3 -0.289177 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.102743D-01 + MO Center= -5.6D-15, -1.3D-14, 1.7D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.683643 1 Xe pz 16 -0.545405 1 Xe px + 15 0.403043 1 Xe pz 17 -0.375410 1 Xe py + 13 -0.321545 1 Xe px 14 -0.221324 1 Xe py + 12 0.181489 1 Xe pz 21 0.162676 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.102743D-01 + MO Center= 8.1D-15, 1.2D-14, 2.2D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.649905 1 Xe pz 17 0.530339 1 Xe py + 16 0.449590 1 Xe px 15 0.383153 1 Xe pz + 14 0.312662 1 Xe py 13 0.265057 1 Xe px + 12 0.172533 1 Xe pz 21 0.154648 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.102743D-01 + MO Center= 8.5D-16, -7.9D-15, 8.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.695396 1 Xe py 16 0.637314 1 Xe px + 14 -0.409972 1 Xe py 13 0.375730 1 Xe px + 11 -0.184610 1 Xe py 10 0.169190 1 Xe px + 20 -0.165473 1 Xe py 19 0.151652 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.432295D-01 + MO Center= 2.1D-13, 1.6D-14, 2.7D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.955430 1 Xe s 5 1.716020 1 Xe s + 34 -1.232956 1 Xe dxx 37 -1.232956 1 Xe dyy + 39 -1.232956 1 Xe dzz 4 0.781902 1 Xe s + 28 0.689399 1 Xe dxx 31 0.689399 1 Xe dyy + 33 0.689399 1 Xe dzz 3 -0.386813 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.739040D-01 + MO Center= -2.1D-13, -3.6D-14, -9.7D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.322621 1 Xe px 16 -1.192516 1 Xe px + 13 -0.477381 1 Xe px 10 -0.203784 1 Xe px + 20 0.204218 1 Xe py 17 -0.184130 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 1.739040D-01 + MO Center= -7.7D-15, -2.0D-14, -2.6D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.337059 1 Xe pz 18 -1.205533 1 Xe pz + 15 -0.482592 1 Xe pz 12 -0.206008 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 1.739040D-01 + MO Center= -4.2D-15, 8.8D-15, -1.2D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.323540 1 Xe py 17 -1.193344 1 Xe py + 14 -0.477712 1 Xe py 19 -0.208081 1 Xe px + 11 -0.203925 1 Xe py 16 0.187612 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 2.647671D-01 + MO Center= -6.3D-16, 2.6D-15, -4.8D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.271966 1 Xe dyz 36 -0.872698 1 Xe dxz + 35 -0.814245 1 Xe dxy 32 0.427500 1 Xe dyz + 30 -0.293308 1 Xe dxz 39 -0.292834 1 Xe dzz + 29 -0.273663 1 Xe dxy 37 0.181269 1 Xe dyy + 26 -0.151608 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 2.647671D-01 + MO Center= 1.8D-14, 4.4D-14, -2.4D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.253526 1 Xe dyz 36 0.932950 1 Xe dxz + 35 0.567371 1 Xe dxy 32 0.421303 1 Xe dyz + 37 -0.399361 1 Xe dyy 39 0.324687 1 Xe dzz + 30 0.313559 1 Xe dxz 29 0.190690 1 Xe dxy + + Vector 34 Occ=0.000000D+00 E= 2.647671D-01 + MO Center= -1.7D-15, -2.8D-15, -1.3D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.940637 1 Xe dzz 34 -0.705842 1 Xe dxx + 36 -0.501109 1 Xe dxz 35 -0.420839 1 Xe dxy + 33 0.316142 1 Xe dzz 28 -0.237229 1 Xe dxx + 37 -0.234795 1 Xe dyy 30 -0.168420 1 Xe dxz + + Vector 35 Occ=0.000000D+00 E= 2.647671D-01 + MO Center= -2.8D-15, -3.3D-15, -1.6D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.924011 1 Xe dyy 34 -0.765049 1 Xe dxx + 36 0.427541 1 Xe dxz 35 0.323100 1 Xe dxy + 31 0.310554 1 Xe dyy 38 0.297816 1 Xe dyz + 28 -0.257128 1 Xe dxx 39 -0.158962 1 Xe dzz + + Vector 36 Occ=0.000000D+00 E= 2.647671D-01 + MO Center= 4.1D-15, 3.5D-15, -2.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.427657 1 Xe dxy 36 -1.112973 1 Xe dxz + 29 0.479827 1 Xe dxy 30 -0.374063 1 Xe dxz + 23 -0.170165 1 Xe dxy 38 0.163016 1 Xe dyz + + Vector 37 Occ=0.000000D+00 E= 1.105316D+00 + MO Center= -8.7D-16, 1.2D-16, -2.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.813823 1 Xe s 34 -2.738374 1 Xe dxx + 37 -2.738374 1 Xe dyy 39 -2.738374 1 Xe dzz + 28 1.472461 1 Xe dxx 31 1.472461 1 Xe dyy + 33 1.472461 1 Xe dzz 5 -1.319496 1 Xe s + 4 1.198117 1 Xe s 2 -0.153767 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 16.0s wall: 16.0s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 8 9 13 + overlap 1.000 1.000 0.987 0.864 0.870 1.000 0.992 0.937 0.944 0.863 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 12 11 10 15 16 17 18 19 20 + overlap 0.841 0.825 0.681 0.740 1.000 0.886 0.853 0.938 0.984 0.896 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 27 27 25 28 30 29 + overlap 0.881 0.931 0.909 1.000 0.726 0.684 0.792 1.000 0.884 0.729 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 36 34 35 33 32 37 38 39 + overlap 0.837 0.813 0.899 0.909 0.678 0.720 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.62E-4 2.63E-4 2.65E-4 5.30E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.0 1.0 1.0 1.0 1.0 1.0 0.21 0.0 0.0 0.0 +dft:xcrho 40 50 55 0.13 0.13 0.14 0.13 0.14 0.14 2.56E-3 0.0 0.0 0.0 +dft:tabcd 40 50 55 0.19 0.19 0.21 0.19 0.19 0.20 3.65E-3 0.0 0.0 0.0 +dft:ebf 40 50 55 4.40E-2 4.92E-2 5.60E-2 4.85E-2 4.97E-2 5.24E-2 9.53E-4 0.0 0.0 0.0 +dft:excf 40 50 55 0.12 0.13 0.14 0.12 0.13 0.14 2.54E-3 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 2.50E-3 3.00E-3 2.80E-3 2.80E-3 2.81E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.10E-5 4.30E-5 4.70E-5 9.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.63E-3 1.64E-3 1.64E-3 1.64E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.75E-3 5.00E-3 5.13E-3 5.13E-3 5.13E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.0 1.0 1.0 1.0 1.0 1.0 0.21 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.00E-3 4.00E-3 4.77E-3 4.86E-3 4.90E-3 6.44E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.00E-3 1.10E-2 1.21E-2 1.22E-2 1.22E-2 1.22E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 +dft:total 1 1 1 1.2 1.2 1.2 1.3 1.3 1.3 1.3 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.96D-04s + + + Task times cpu: 1.2s wall: 1.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F T 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F T T F 0.000000 1.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 T T F F F 1.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -32204,12 +55042,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.000 + HCTH407+ Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -32221,7 +55060,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -32236,7 +55075,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -32245,17 +55084,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH407P (AD Boese, A Chandra, JML Martin, D Marx, J.Chem.Phys. 119, 5965 (2003) doi:10.1063/1.1599338) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -32264,234 +55098,563 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 115.9 + Time prior to 1st pass: 115.9 - Time after variat. SCF: 1385.0 - Time prior to 1st pass: 1385.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7238.2474892625 -7.24D+03 2.34D-02 6.90D+00 1387.3 - d= 0,ls=0.0,diis 2 -7238.2550764212 -7.59D-03 1.26D-02 1.54D-02 1389.7 - d= 0,ls=0.0,diis 3 -7238.2559331501 -8.57D-04 5.59D-03 9.23D-03 1392.0 - d= 0,ls=0.0,diis 4 -7238.2573959667 -1.46D-03 8.92D-05 1.02D-06 1394.4 - d= 0,ls=0.0,diis 5 -7238.2573962183 -2.52D-07 1.70D-05 6.66D-08 1396.7 - d= 0,ls=0.0,diis 6 -7238.2573962328 -1.45D-08 1.05D-07 2.13D-12 1399.0 + d= 0,ls=0.0,diis 1 -7238.2474896966 -7.24D+03 1.17D-02 1.73D+00 116.1 + 1.17D-02 1.73D+00 + d= 0,ls=0.0,diis 2 -7238.2550768507 -7.59D-03 6.31D-03 3.85D-03 116.3 + 6.31D-03 3.85D-03 + d= 0,ls=0.0,diis 3 -7238.2559331035 -8.56D-04 2.79D-03 2.31D-03 116.5 + 2.79D-03 2.31D-03 + d= 0,ls=0.0,diis 4 -7238.2573959662 -1.46D-03 4.46D-05 2.55D-07 116.7 + 4.46D-05 2.55D-07 + d= 0,ls=0.0,diis 5 -7238.2573962175 -2.51D-07 8.51D-06 1.66D-08 116.9 + 8.51D-06 1.66D-08 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7238.257396232831 - One electron energy = -9933.745007192500 - Coulomb energy = 2881.410735696810 - Exchange-Corr. energy = -185.923124737141 + Total DFT energy = -7238.257396217518 + One electron energy = -9933.739430372216 + Coulomb energy = 2881.404991345199 + Exchange-Corr. energy = -185.922957190501 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 54.000000032290 + Numeric. integr. density = 54.000000032309 - Total iterative time = 14.0s + Total iterative time = 1.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.158451D+00 - MO Center= 2.5D-16, 1.6D-16, 2.9D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.158450D+00 + MO Center= -8.3D-17, -3.2D-15, -6.2D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.129455 1 Xe pz 12 0.693619 1 Xe pz - 14 -0.360176 1 Xe py 11 -0.221191 1 Xe py - 9 -0.203209 1 Xe pz - - Vector 18 Occ=2.000000D+00 E=-5.158451D+00 - MO Center= 3.1D-16, -4.6D-16, -6.0D-17, r^2= 1.9D-01 + 14 1.074497 1 Xe py 11 0.659869 1 Xe py + 15 -0.515419 1 Xe pz 12 -0.316528 1 Xe pz + 8 -0.193322 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.158450D+00 + MO Center= -2.1D-16, 1.2D-16, -5.0D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.106895 1 Xe px 10 0.679765 1 Xe px - 14 -0.441148 1 Xe py 11 -0.270917 1 Xe py - 7 -0.199151 1 Xe px - - Vector 19 Occ=2.000000D+00 E=-2.356598D+00 - MO Center= 1.4D-17, 1.7D-17, 6.4D-17, r^2= 2.5D-01 + 13 0.889771 1 Xe px 15 -0.717603 1 Xe pz + 10 0.546425 1 Xe px 12 -0.440693 1 Xe pz + 14 -0.337089 1 Xe py 11 -0.207012 1 Xe py + 7 -0.160086 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.356598D+00 + MO Center= 1.7D-16, 9.9D-16, 1.7D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.834292 1 Xe dxz 24 -0.732111 1 Xe dxz - 32 0.292406 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.356598D+00 - MO Center= 3.0D-17, -1.7D-16, -1.2D-16, r^2= 2.5D-01 + 33 1.067011 1 Xe dzz 31 -0.664732 1 Xe dyy + 27 -0.425870 1 Xe dzz 28 -0.402280 1 Xe dxx + 25 0.265311 1 Xe dyy 22 0.160560 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.356598D+00 + MO Center= -1.9D-16, 5.8D-16, -8.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.844369 1 Xe dyz 26 -0.736132 1 Xe dyz - 30 -0.297376 1 Xe dxz - - Vector 21 Occ=2.000000D+00 E=-2.356598D+00 - MO Center= -3.1D-16, 1.2D-16, -8.8D-18, r^2= 2.5D-01 + 29 1.373403 1 Xe dxy 28 0.657622 1 Xe dxx + 31 -0.598532 1 Xe dyy 23 -0.548159 1 Xe dxy + 22 -0.262473 1 Xe dxx 25 0.238889 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.356598D+00 + MO Center= 5.2D-16, 5.6D-16, -7.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.863549 1 Xe dxy 23 -0.743788 1 Xe dxy - - Vector 22 Occ=2.000000D+00 E=-2.356598D+00 - MO Center= 2.4D-17, 1.9D-16, -6.2D-17, r^2= 2.5D-01 + 29 1.261832 1 Xe dxy 28 -0.752287 1 Xe dxx + 31 0.601918 1 Xe dyy 23 -0.503628 1 Xe dxy + 22 0.300256 1 Xe dxx 25 -0.240240 1 Xe dyy + 33 0.150369 1 Xe dzz + + Vector 22 Occ=1.000000D+00 E=-2.356598D+00 + MO Center= -2.6D-17, -8.7D-17, 9.9D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.063404 1 Xe dyy 28 -0.668961 1 Xe dxx - 25 -0.424431 1 Xe dyy 33 -0.394443 1 Xe dzz - 22 0.266999 1 Xe dxx 30 0.169327 1 Xe dxz - 27 0.157432 1 Xe dzz - - Vector 23 Occ=2.000000D+00 E=-2.356598D+00 - MO Center= -1.3D-16, -3.5D-17, -4.2D-17, r^2= 2.5D-01 + 32 1.727874 1 Xe dyz 30 0.703888 1 Xe dxz + 26 -0.689636 1 Xe dyz 24 -0.280939 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.356598D+00 + MO Center= -7.3D-16, 2.8D-16, -2.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.003596 1 Xe dzz 28 -0.845985 1 Xe dxx - 27 -0.400559 1 Xe dzz 22 0.337653 1 Xe dxx - 31 -0.157611 1 Xe dyy - - Vector 24 Occ=2.000000D+00 E=-6.710746D-01 - MO Center= -5.4D-15, 5.0D-16, -8.2D-16, r^2= 1.2D+00 + 30 1.731037 1 Xe dxz 32 -0.699426 1 Xe dyz + 24 -0.690899 1 Xe dxz 26 0.279158 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-6.710741D-01 + MO Center= -1.9D-15, -5.1D-15, -8.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.706099 1 Xe s 4 0.650723 1 Xe s - 6 -0.414810 1 Xe s 3 -0.288616 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.082087D-01 - MO Center= -2.8D-15, 2.3D-15, -1.2D-15, r^2= 1.7D+00 + 6 -0.414811 1 Xe s 3 -0.288616 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.082082D-01 + MO Center= -2.9D-16, -7.5D-15, -3.9D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.946987 1 Xe px 13 0.558468 1 Xe px - 10 0.251449 1 Xe px 19 0.228221 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-3.082087D-01 - MO Center= -9.5D-15, -7.5D-15, 3.3D-15, r^2= 1.7D+00 + 18 0.772136 1 Xe pz 17 -0.551012 1 Xe py + 15 0.455353 1 Xe pz 14 -0.324949 1 Xe py + 12 0.205021 1 Xe pz 21 0.186083 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.082082D-01 + MO Center= 1.7D-15, -1.1D-15, -6.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.814900 1 Xe py 18 0.487465 1 Xe pz - 14 0.480572 1 Xe py 15 0.287473 1 Xe pz - 11 0.216376 1 Xe py 20 0.196389 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-3.082087D-01 - MO Center= -4.8D-16, -3.2D-15, -3.2D-14, r^2= 1.7D+00 + 17 0.676440 1 Xe py 18 0.506983 1 Xe pz + 16 0.432530 1 Xe px 14 0.398918 1 Xe py + 15 0.298984 1 Xe pz 13 0.255076 1 Xe px + 11 0.179612 1 Xe py 20 0.163020 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.082082D-01 + MO Center= 1.4D-15, -7.1D-16, -3.7D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.812710 1 Xe pz 17 -0.486094 1 Xe py - 15 0.479281 1 Xe pz 14 -0.286665 1 Xe py - 12 0.215795 1 Xe pz 21 0.195861 1 Xe pz - - Vector 28 Occ=0.000000D+00 E= 1.422563D-01 - MO Center= -1.5D-13, 1.6D-13, -7.9D-14, r^2= 4.2D+00 + 16 0.844231 1 Xe px 13 0.497870 1 Xe px + 17 -0.374832 1 Xe py 10 0.224164 1 Xe px + 14 -0.221050 1 Xe py 18 -0.220133 1 Xe pz + 19 0.203458 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.422564D-01 + MO Center= -3.5D-14, -4.7D-14, -7.1D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.992154 1 Xe s 5 1.704470 1 Xe s 34 -1.250746 1 Xe dxx 37 -1.250746 1 Xe dyy 39 -1.250746 1 Xe dzz 4 0.798639 1 Xe s 28 0.703381 1 Xe dxx 31 0.703381 1 Xe dyy - 33 0.703381 1 Xe dzz 3 -0.386603 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 1.712152D-01 - MO Center= 1.7D-14, -3.9D-15, -3.4D-14, r^2= 5.0D+00 + 33 0.703381 1 Xe dzz 3 -0.386604 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.712157D-01 + MO Center= -4.9D-15, 1.1D-14, 7.4D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.093367 1 Xe pz 18 -0.987484 1 Xe pz - 19 -0.762695 1 Xe px 16 0.688835 1 Xe px - 15 -0.395429 1 Xe pz 13 0.275838 1 Xe px - 12 -0.168788 1 Xe pz - - Vector 30 Occ=0.000000D+00 E= 1.712152D-01 - MO Center= -2.5D-14, -1.1D-13, -1.8D-15, r^2= 5.0D+00 + 21 1.318121 1 Xe pz 18 -1.190473 1 Xe pz + 15 -0.476715 1 Xe pz 20 0.232301 1 Xe py + 17 -0.209805 1 Xe py 12 -0.203485 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.712157D-01 + MO Center= 4.0D-14, -1.1D-15, 1.2D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.302812 1 Xe py 17 -1.176646 1 Xe py - 14 -0.471178 1 Xe py 19 0.312360 1 Xe px - 16 -0.282111 1 Xe px 11 -0.201122 1 Xe py - - Vector 31 Occ=0.000000D+00 E= 1.712152D-01 - MO Center= 1.8D-13, -4.7D-14, 9.4D-14, r^2= 5.0D+00 + 19 1.334330 1 Xe px 16 -1.205112 1 Xe px + 13 -0.482577 1 Xe px 10 -0.205987 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.712157D-01 + MO Center= -8.4D-15, 4.9D-14, -4.1D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.057357 1 Xe px 16 -0.954961 1 Xe px - 21 0.774233 1 Xe pz 18 -0.699256 1 Xe pz - 13 -0.382406 1 Xe px 20 -0.282551 1 Xe py - 15 -0.280011 1 Xe pz 17 0.255188 1 Xe py - 10 -0.163229 1 Xe px - - Vector 32 Occ=0.000000D+00 E= 2.671013D-01 - MO Center= 1.3D-17, 6.0D-16, 2.3D-15, r^2= 1.9D+00 + 20 1.317271 1 Xe py 17 -1.189705 1 Xe py + 14 -0.476407 1 Xe py 21 -0.226063 1 Xe pz + 11 -0.203354 1 Xe py 18 0.204171 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 2.671017D-01 + MO Center= 1.1D-15, -1.0D-15, 3.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.368710 1 Xe dyz 36 -1.152687 1 Xe dxz - 32 0.459572 1 Xe dyz 30 -0.387038 1 Xe dxz - 35 0.317397 1 Xe dxy 26 -0.162955 1 Xe dyz - - Vector 33 Occ=0.000000D+00 E= 2.671013D-01 - MO Center= 2.4D-15, 1.9D-15, -1.9D-15, r^2= 1.9D+00 + 36 1.740980 1 Xe dxz 30 0.584569 1 Xe dxz + 35 -0.447810 1 Xe dxy 24 -0.207276 1 Xe dxz + 29 -0.150361 1 Xe dxy + + Vector 33 Occ=0.000000D+00 E= 2.671017D-01 + MO Center= -7.0D-15, -2.5D-15, 7.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.635842 1 Xe dxy 38 -0.676808 1 Xe dyz - 29 0.549267 1 Xe dxy 36 -0.344914 1 Xe dxz - 32 -0.227252 1 Xe dyz 23 -0.194759 1 Xe dxy - - Vector 34 Occ=0.000000D+00 E= 2.671013D-01 - MO Center= 4.9D-15, 6.7D-15, 6.9D-15, r^2= 1.9D+00 + 35 1.483038 1 Xe dxy 34 0.536894 1 Xe dxx + 29 0.497960 1 Xe dxy 39 -0.416486 1 Xe dzz + 38 -0.307706 1 Xe dyz 36 0.241059 1 Xe dxz + 28 0.180273 1 Xe dxx 23 -0.176566 1 Xe dxy + + Vector 34 Occ=0.000000D+00 E= 2.671017D-01 + MO Center= -2.0D-15, 1.0D-14, -9.6D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.241152 1 Xe dxz 38 0.895483 1 Xe dyz - 35 0.576896 1 Xe dxy 39 0.454359 1 Xe dzz - 30 0.416741 1 Xe dxz 32 0.300676 1 Xe dyz - 34 -0.277531 1 Xe dxx 29 0.193704 1 Xe dxy - 37 -0.176828 1 Xe dyy 33 0.152560 1 Xe dzz - - Vector 35 Occ=0.000000D+00 E= 2.671013D-01 - MO Center= -1.4D-14, -1.1D-14, 3.0D-15, r^2= 1.9D+00 + 34 0.886530 1 Xe dxx 35 -0.820226 1 Xe dxy + 37 -0.470751 1 Xe dyy 36 -0.423691 1 Xe dxz + 39 -0.415779 1 Xe dzz 38 0.302507 1 Xe dyz + 28 0.297670 1 Xe dxx 29 -0.275407 1 Xe dxy + 31 -0.158064 1 Xe dyy + + Vector 35 Occ=0.000000D+00 E= 2.671017D-01 + MO Center= 1.2D-15, -5.9D-15, 1.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.969409 1 Xe dxx 37 -0.801389 1 Xe dyy - 28 0.325499 1 Xe dxx 31 -0.269082 1 Xe dyy - 36 0.227425 1 Xe dxz 38 0.172757 1 Xe dyz - 39 -0.168020 1 Xe dzz - - Vector 36 Occ=0.000000D+00 E= 2.671013D-01 - MO Center= -3.2D-15, 1.4D-14, 3.8D-14, r^2= 1.9D+00 + 37 0.924672 1 Xe dyy 39 -0.846008 1 Xe dzz + 31 0.310477 1 Xe dyy 38 0.305709 1 Xe dyz + 33 -0.284064 1 Xe dzz 35 -0.178766 1 Xe dxy + 36 -0.159179 1 Xe dxz + + Vector 36 Occ=0.000000D+00 E= 2.671017D-01 + MO Center= 1.3D-14, 6.3D-16, 5.2D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.927462 1 Xe dzz 37 -0.640763 1 Xe dyy - 36 -0.514578 1 Xe dxz 35 -0.438702 1 Xe dxy - 38 -0.376103 1 Xe dyz 33 0.311414 1 Xe dzz - 34 -0.286700 1 Xe dxx 31 -0.215149 1 Xe dyy - 30 -0.172780 1 Xe dxz - - Vector 37 Occ=0.000000D+00 E= 1.106674D+00 - MO Center= 1.8D-15, -9.3D-16, 2.6D-15, r^2= 2.8D+00 + 38 1.738759 1 Xe dyz 32 0.583823 1 Xe dyz + 35 0.447169 1 Xe dxy 26 -0.207012 1 Xe dyz + 29 0.150146 1 Xe dxy 39 0.150445 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.106675D+00 + MO Center= -1.3D-16, 2.6D-17, -9.8D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.785267 1 Xe s 34 -2.731534 1 Xe dxx - 37 -2.731534 1 Xe dyy 39 -2.731534 1 Xe dzz + 6 5.785267 1 Xe s 34 -2.731533 1 Xe dxx + 37 -2.731533 1 Xe dyy 39 -2.731533 1 Xe dzz 28 1.470198 1 Xe dxx 31 1.470198 1 Xe dyy 33 1.470198 1 Xe dzz 5 -1.331354 1 Xe s 4 1.196714 1 Xe s 2 -0.153683 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.158450D+00 + MO Center= -2.4D-16, 9.1D-16, -3.0D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.048910 1 Xe py 11 0.644155 1 Xe py + 13 0.514496 1 Xe px 10 0.315961 1 Xe px + 15 0.235282 1 Xe pz 8 -0.188718 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.158450D+00 + MO Center= -4.2D-16, -3.2D-16, -8.3D-18, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.054856 1 Xe px 10 0.647807 1 Xe px + 14 -0.442397 1 Xe py 15 -0.334423 1 Xe pz + 11 -0.271684 1 Xe py 12 -0.205376 1 Xe pz + 7 -0.189788 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.356598D+00 + MO Center= -7.0D-17, 1.4D-16, 9.7D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.999117 1 Xe dzz 31 -0.827854 1 Xe dyy + 27 -0.398772 1 Xe dzz 25 0.330417 1 Xe dyy + 29 -0.196822 1 Xe dxy 32 0.176712 1 Xe dyz + 28 -0.171263 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.356598D+00 + MO Center= 2.8D-16, 1.8D-16, 1.6D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.739769 1 Xe dxy 23 -0.694384 1 Xe dxy + 30 0.460730 1 Xe dxz 28 -0.285293 1 Xe dxx + 33 0.198259 1 Xe dzz 24 -0.183889 1 Xe dxz + + Vector 21 Occ=1.000000D+00 E=-2.356598D+00 + MO Center= 9.4D-16, 3.0D-16, -8.4D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.025613 1 Xe dxx 31 -0.685167 1 Xe dyy + 29 0.452422 1 Xe dxy 22 -0.409347 1 Xe dxx + 33 -0.340446 1 Xe dzz 25 0.273467 1 Xe dyy + 23 -0.180573 1 Xe dxy + + Vector 22 Occ=1.000000D+00 E=-2.356598D+00 + MO Center= 3.8D-17, -1.0D-16, 1.6D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.792904 1 Xe dyz 26 -0.715592 1 Xe dyz + 30 -0.483523 1 Xe dxz 24 0.192986 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.356598D+00 + MO Center= -2.3D-17, -2.0D-17, 1.6D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.742381 1 Xe dxz 24 -0.695427 1 Xe dxz + 32 0.496311 1 Xe dyz 29 -0.457223 1 Xe dxy + 26 -0.198090 1 Xe dyz 23 0.182489 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-6.710741D-01 + MO Center= -6.5D-15, -1.7D-15, -9.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.706099 1 Xe s 4 0.650723 1 Xe s + 6 -0.414811 1 Xe s 3 -0.288616 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.082082D-01 + MO Center= -5.3D-15, 6.8D-16, 1.9D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.937267 1 Xe pz 15 0.552736 1 Xe pz + 12 0.248868 1 Xe pz 21 0.225879 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.082082D-01 + MO Center= -9.1D-15, 5.5D-15, -4.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.928999 1 Xe py 14 0.547860 1 Xe py + 11 0.246672 1 Xe py 20 0.223886 1 Xe py + 16 -0.185859 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.082082D-01 + MO Center= 2.9D-15, -1.5D-15, -3.0D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.919319 1 Xe px 13 0.542151 1 Xe px + 10 0.244102 1 Xe px 19 0.221554 1 Xe px + 17 0.193454 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.422564D-01 + MO Center= -7.0D-14, -3.0D-13, -2.6D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.992154 1 Xe s 5 1.704470 1 Xe s + 34 -1.250746 1 Xe dxx 37 -1.250746 1 Xe dyy + 39 -1.250746 1 Xe dzz 4 0.798639 1 Xe s + 28 0.703381 1 Xe dxx 31 0.703381 1 Xe dyy + 33 0.703381 1 Xe dzz 3 -0.386604 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.712157D-01 + MO Center= -1.2D-13, 2.7D-13, 1.2D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.129730 1 Xe py 17 -1.020325 1 Xe py + 19 -0.511283 1 Xe px 21 0.509487 1 Xe pz + 16 0.461770 1 Xe px 18 -0.460148 1 Xe pz + 14 -0.408580 1 Xe py 13 0.184912 1 Xe px + 15 -0.184262 1 Xe pz 11 -0.174402 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 1.712157D-01 + MO Center= 4.1D-15, -4.8D-14, 1.1D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.228177 1 Xe pz 18 -1.109239 1 Xe pz + 20 -0.536002 1 Xe py 17 0.484095 1 Xe py + 15 -0.444185 1 Xe pz 14 0.193851 1 Xe py + 12 -0.189600 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 1.712157D-01 + MO Center= 1.8D-13, 7.7D-14, 2.5D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.238671 1 Xe px 16 -1.118716 1 Xe px + 20 0.483415 1 Xe py 13 -0.447980 1 Xe px + 17 -0.436600 1 Xe py 10 -0.191220 1 Xe px + 14 -0.174833 1 Xe py 21 0.171120 1 Xe pz + 18 -0.154549 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 2.671017D-01 + MO Center= 4.5D-15, 1.8D-15, 4.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.678980 1 Xe dxz 38 0.688278 1 Xe dyz + 30 0.563751 1 Xe dxz 32 0.231103 1 Xe dyz + 24 -0.199894 1 Xe dxz + + Vector 33 Occ=0.000000D+00 E= 2.671017D-01 + MO Center= 1.5D-15, -4.3D-15, 8.3D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.956711 1 Xe dyy 38 0.547653 1 Xe dyz + 39 -0.496932 1 Xe dzz 34 -0.459779 1 Xe dxx + 35 0.455296 1 Xe dxy 31 0.321235 1 Xe dyy + 36 -0.223907 1 Xe dxz 32 0.183886 1 Xe dyz + 33 -0.166855 1 Xe dzz 28 -0.154380 1 Xe dxx + + Vector 34 Occ=0.000000D+00 E= 2.671017D-01 + MO Center= 5.2D-15, 2.9D-15, -1.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.885535 1 Xe dxy 38 0.803142 1 Xe dyz + 34 0.753852 1 Xe dxx 39 -0.413308 1 Xe dzz + 36 -0.406502 1 Xe dxz 37 -0.340543 1 Xe dyy + 29 0.297336 1 Xe dxy 32 0.269671 1 Xe dyz + 28 0.253121 1 Xe dxx + + Vector 35 Occ=0.000000D+00 E= 2.671017D-01 + MO Center= 3.9D-15, -5.3D-15, 4.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.271469 1 Xe dyz 39 0.671964 1 Xe dzz + 36 -0.504596 1 Xe dxz 34 -0.435663 1 Xe dxx + 32 0.426921 1 Xe dyz 37 -0.236302 1 Xe dyy + 33 0.225625 1 Xe dzz 35 -0.197535 1 Xe dxy + 30 -0.169428 1 Xe dxz 26 -0.151377 1 Xe dyz + + Vector 36 Occ=0.000000D+00 E= 2.671017D-01 + MO Center= 5.0D-15, -1.0D-16, -1.0D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.504459 1 Xe dxy 38 -0.518943 1 Xe dyz + 29 0.505152 1 Xe dxy 39 0.481913 1 Xe dzz + 34 -0.362974 1 Xe dxx 23 -0.179116 1 Xe dxy + 32 -0.174246 1 Xe dyz 33 0.161812 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.106675D+00 + MO Center= 7.1D-16, 1.5D-15, 6.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.785267 1 Xe s 34 -2.731533 1 Xe dxx + 37 -2.731533 1 Xe dyy 39 -2.731533 1 Xe dzz + 28 1.470198 1 Xe dxx 31 1.470198 1 Xe dyy + 33 1.470198 1 Xe dzz 5 -1.331354 1 Xe s + 4 1.196714 1 Xe s 2 -0.153683 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 15.9s wall: 15.9s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 7 9 14 + overlap 1.000 1.000 0.942 0.916 0.911 1.000 0.631 0.772 0.775 0.971 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 10 12 13 15 17 17 18 19 21 + overlap 0.982 0.841 0.724 0.819 1.000 0.708 0.705 0.935 0.969 0.805 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 22 23 24 25 26 27 28 30 31 + overlap 0.794 0.784 0.753 1.000 0.817 0.644 0.814 1.000 0.830 0.904 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 32 34 36 33 35 37 38 39 + overlap 0.734 0.881 0.667 0.719 0.849 0.715 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.55E-4 2.57E-4 2.58E-4 5.16E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.0 1.0 1.0 1.0 1.0 1.0 0.21 0.0 0.0 0.0 +dft:xcrho 45 51 55 0.13 0.13 0.14 0.13 0.14 0.14 2.56E-3 0.0 0.0 0.0 +dft:tabcd 45 51 55 0.19 0.19 0.20 0.19 0.19 0.20 3.67E-3 0.0 0.0 0.0 +dft:ebf 45 51 55 4.60E-2 4.92E-2 5.30E-2 4.87E-2 4.99E-2 5.25E-2 9.54E-4 0.0 0.0 0.0 +dft:excf 45 51 55 0.12 0.13 0.14 0.12 0.13 0.14 2.50E-3 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 2.77E-3 2.77E-3 2.77E-3 2.52E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 5.00E-4 1.00E-3 4.70E-5 5.05E-5 5.32E-5 1.06E-5 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.61E-3 1.61E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 5.11E-3 5.11E-3 5.11E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.0 1.0 1.0 1.0 1.0 1.0 0.21 0.0 0.0 0.0 +dft:dgemm 76 76 76 7.00E-3 7.00E-3 7.00E-3 4.77E-3 4.86E-3 4.89E-3 6.44E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 9.50E-3 1.20E-2 1.24E-2 1.24E-2 1.24E-2 1.24E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 +dft:total 1 1 1 1.2 1.2 1.2 1.3 1.3 1.3 1.3 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.30D+02 + with a timing overhead of 1.32D-04s + + + Task times cpu: 1.2s wall: 1.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F T 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F T T F 0.000000 1.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 T T F F F 1.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -32509,12 +55672,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.000 + HCTHP1/4 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -32526,7 +55690,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -32541,7 +55705,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -32550,17 +55714,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTHP14 (G Menconi, PJ Wilson, DJ Tozer, J.Chem.Phys. 114, 3958 (2001) doi:10.1063/1.1342776) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -32569,124 +55728,141 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 117.2 + Time prior to 1st pass: 117.2 - Time after variat. SCF: 1401.0 - Time prior to 1st pass: 1401.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.4873049669 -7.23D+03 2.06D-02 9.47D+00 1403.4 - d= 0,ls=0.0,diis 2 -7234.4965063192 -9.20D-03 1.03D-02 1.13D-02 1405.7 - d= 0,ls=0.0,diis 3 -7234.4972606348 -7.54D-04 4.39D-03 6.41D-03 1408.0 - d= 0,ls=0.0,diis 4 -7234.4982543529 -9.94D-04 5.09D-05 6.68D-07 1410.3 - d= 0,ls=0.0,diis 5 -7234.4982544778 -1.25D-07 2.85D-06 1.72D-09 1412.7 + d= 0,ls=0.0,diis 1 -7234.4873039006 -7.23D+03 1.03D-02 2.37D+00 117.4 + 1.03D-02 2.37D+00 + d= 0,ls=0.0,diis 2 -7234.4965053184 -9.20D-03 5.13D-03 2.82D-03 117.6 + 5.13D-03 2.82D-03 + d= 0,ls=0.0,diis 3 -7234.4972607195 -7.55D-04 2.19D-03 1.60D-03 117.8 + 2.19D-03 1.60D-03 + d= 0,ls=0.0,diis 4 -7234.4982543516 -9.94D-04 2.54D-05 1.67D-07 118.0 + 2.54D-05 1.67D-07 + d= 0,ls=0.0,diis 5 -7234.4982544762 -1.25D-07 1.41D-06 4.20D-10 118.2 + 1.41D-06 4.20D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.498254477848 - One electron energy = -9932.994797472880 - Coulomb energy = 2880.622272213793 - Exchange-Corr. energy = -182.125729218761 + Total DFT energy = -7234.498254476170 + One electron energy = -9932.994785859592 + Coulomb energy = 2880.622260251678 + Exchange-Corr. energy = -182.125728868257 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000031568 - Total iterative time = 11.7s + Total iterative time = 1.0s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.143524D+00 - MO Center= 1.5D-16, -7.7D-17, -6.9D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.143524D+00 + MO Center= 6.5D-17, -7.5D-16, -2.3D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.114104 1 Xe pz 12 0.685842 1 Xe pz - 13 0.391598 1 Xe px 10 0.241067 1 Xe px - 9 -0.201269 1 Xe pz - - Vector 18 Occ=2.000000D+00 E=-5.143524D+00 - MO Center= 2.5D-16, 1.5D-16, 2.5D-16, r^2= 1.9D-01 + 15 0.893952 1 Xe pz 14 0.736765 1 Xe py + 12 0.550316 1 Xe pz 11 0.453552 1 Xe py + 13 0.270932 1 Xe px 10 0.166786 1 Xe px + 9 -0.161497 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.143524D+00 + MO Center= 1.3D-16, -6.9D-16, 4.7D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.120222 1 Xe px 10 0.689608 1 Xe px - 15 -0.375779 1 Xe pz 12 -0.231329 1 Xe pz - 7 -0.202374 1 Xe px - - Vector 19 Occ=2.000000D+00 E=-2.350780D+00 - MO Center= -7.5D-18, 6.0D-17, -8.0D-17, r^2= 2.5D-01 + 15 -0.756692 1 Xe pz 14 0.699490 1 Xe py + 13 0.594565 1 Xe px 12 -0.465819 1 Xe pz + 11 0.430606 1 Xe py 10 0.366014 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.350780D+00 + MO Center= 3.5D-16, -2.5D-16, -4.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.845476 1 Xe dyz 26 -0.738977 1 Xe dyz - 29 0.255205 1 Xe dxy - - Vector 20 Occ=2.000000D+00 E=-2.350780D+00 - MO Center= -2.1D-16, 5.2D-17, 3.1D-17, r^2= 2.5D-01 + 33 1.075708 1 Xe dzz 28 -0.599168 1 Xe dxx + 31 -0.476540 1 Xe dyy 27 -0.430742 1 Xe dzz + 22 0.239922 1 Xe dxx 25 0.190819 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.350780D+00 + MO Center= -1.3D-16, 3.1D-17, -5.6D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.849423 1 Xe dxy 23 -0.740558 1 Xe dxy - 32 -0.257374 1 Xe dyz - - Vector 21 Occ=2.000000D+00 E=-2.350780D+00 - MO Center= 1.1D-16, -6.9D-18, -7.9D-17, r^2= 2.5D-01 + 29 1.864588 1 Xe dxy 23 -0.746630 1 Xe dxy + + Vector 21 Occ=1.000000D+00 E=-2.350780D+00 + MO Center= -6.9D-17, 6.5D-16, 5.4D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.862476 1 Xe dxz 24 -0.745784 1 Xe dxz - - Vector 22 Occ=2.000000D+00 E=-2.350780D+00 - MO Center= -4.6D-16, -2.9D-17, 3.3D-16, r^2= 2.5D-01 + 31 -0.956572 1 Xe dyy 28 0.886710 1 Xe dxx + 25 0.383037 1 Xe dyy 22 -0.355062 1 Xe dxx + 32 -0.269016 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.350780D+00 + MO Center= 1.1D-16, 1.1D-17, -1.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.990861 1 Xe dxx 33 -0.863625 1 Xe dzz - 22 -0.396767 1 Xe dxx 27 0.345818 1 Xe dzz - - Vector 23 Occ=2.000000D+00 E=-2.350780D+00 - MO Center= -7.6D-17, -4.3D-16, 3.0D-17, r^2= 2.5D-01 + 30 1.823347 1 Xe dxz 24 -0.730116 1 Xe dxz + 32 0.393671 1 Xe dyz 26 -0.157636 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.350780D+00 + MO Center= -2.3D-16, 8.5D-16, -4.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.070515 1 Xe dyy 33 -0.645402 1 Xe dzz - 25 -0.428662 1 Xe dyy 28 -0.425113 1 Xe dxx - 27 0.258436 1 Xe dzz 22 0.170227 1 Xe dxx - - Vector 24 Occ=2.000000D+00 E=-6.942639D-01 - MO Center= 9.7D-16, 3.7D-16, 4.8D-16, r^2= 1.2D+00 + 32 1.805776 1 Xe dyz 26 -0.723080 1 Xe dyz + 30 -0.392853 1 Xe dxz 24 0.157309 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-6.942638D-01 + MO Center= 1.4D-15, -2.3D-15, 9.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.705372 1 Xe s 4 0.643419 1 Xe s 6 -0.421712 1 Xe s 3 -0.291087 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.312268D-01 - MO Center= 1.2D-15, -7.5D-15, -6.5D-16, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.312268D-01 + MO Center= 8.8D-15, 5.7D-16, -7.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.948935 1 Xe py 14 0.561794 1 Xe py - 11 0.253728 1 Xe py 20 0.225601 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-3.312268D-01 - MO Center= -2.1D-16, -4.3D-16, 4.0D-15, r^2= 1.7D+00 + 18 -0.599576 1 Xe pz 16 0.561844 1 Xe px + 17 -0.480530 1 Xe py 15 -0.354964 1 Xe pz + 13 0.332625 1 Xe px 14 -0.284486 1 Xe py + 12 -0.160315 1 Xe pz 10 0.150226 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.312268D-01 + MO Center= -2.3D-15, 5.2D-15, -6.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.943345 1 Xe pz 15 0.558484 1 Xe pz - 12 0.252233 1 Xe pz 21 0.224271 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-3.312268D-01 - MO Center= 9.6D-15, -2.4D-15, 2.0D-15, r^2= 1.7D+00 + 18 0.722680 1 Xe pz 17 -0.533503 1 Xe py + 15 0.427845 1 Xe pz 14 -0.315847 1 Xe py + 16 0.314923 1 Xe px 12 0.193231 1 Xe pz + 13 0.186442 1 Xe px 21 0.171810 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.312268D-01 + MO Center= -2.6D-15, 6.8D-15, 1.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.946128 1 Xe px 13 0.560132 1 Xe px - 10 0.252977 1 Xe px 19 0.224933 1 Xe px - + 16 0.700873 1 Xe px 17 0.624927 1 Xe py + 13 0.414935 1 Xe px 14 0.369973 1 Xe py + 10 0.187401 1 Xe px 11 0.167094 1 Xe py + 19 0.166626 1 Xe px 18 0.155919 1 Xe pz + Vector 28 Occ=0.000000D+00 E= 1.258068D-01 - MO Center= 7.0D-13, 1.6D-12, -5.8D-14, r^2= 4.2D+00 + MO Center= -1.3D-13, 1.0D-13, -1.6D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.886692 1 Xe s 5 1.747371 1 Xe s @@ -32694,79 +55870,82 @@ set dft:direct F 39 -1.199200 1 Xe dzz 4 0.730271 1 Xe s 28 0.651778 1 Xe dxx 31 0.651778 1 Xe dyy 33 0.651778 1 Xe dzz 3 -0.388424 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 1.640736D-01 - MO Center= -2.4D-13, 7.0D-14, -2.5D-14, r^2= 5.0D+00 + MO Center= -2.2D-14, -1.2D-13, 8.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.288237 1 Xe px 16 -1.161387 1 Xe px - 13 -0.466512 1 Xe px 20 -0.344390 1 Xe py - 17 0.310478 1 Xe py 10 -0.199722 1 Xe px - + 20 1.156519 1 Xe py 17 -1.042639 1 Xe py + 21 -0.664273 1 Xe pz 18 0.598863 1 Xe pz + 14 -0.418813 1 Xe py 15 0.240555 1 Xe pz + 11 -0.179301 1 Xe py + Vector 30 Occ=0.000000D+00 E= 1.640736D-01 - MO Center= -3.9D-13, -1.6D-12, -2.7D-13, r^2= 5.0D+00 + MO Center= 7.5D-14, 8.4D-14, 9.6D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.286788 1 Xe py 17 -1.160080 1 Xe py - 14 -0.465987 1 Xe py 19 0.322228 1 Xe px - 16 -0.290499 1 Xe px 11 -0.199497 1 Xe py - 21 0.196951 1 Xe pz 18 -0.177557 1 Xe pz - + 21 1.103388 1 Xe pz 18 -0.994739 1 Xe pz + 20 0.572808 1 Xe py 17 -0.516405 1 Xe py + 19 0.502862 1 Xe px 16 -0.453346 1 Xe px + 15 -0.399572 1 Xe pz 14 -0.207432 1 Xe py + 13 -0.182102 1 Xe px 12 -0.171064 1 Xe pz + Vector 31 Occ=0.000000D+00 E= 1.640736D-01 - MO Center= -4.3D-14, -3.1D-14, 3.3D-13, r^2= 5.0D+00 + MO Center= 1.2D-13, -2.6D-14, -6.4D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.318851 1 Xe pz 18 -1.188987 1 Xe pz - 15 -0.477599 1 Xe pz 12 -0.204468 1 Xe pz - 19 -0.187239 1 Xe px 16 0.168801 1 Xe px - 20 -0.154971 1 Xe py - + 19 1.235284 1 Xe px 16 -1.113647 1 Xe px + 13 -0.447336 1 Xe px 21 -0.373792 1 Xe pz + 20 -0.364414 1 Xe py 18 0.336986 1 Xe pz + 17 0.328531 1 Xe py 10 -0.191512 1 Xe px + Vector 32 Occ=0.000000D+00 E= 2.429198D-01 - MO Center= 2.9D-16, 1.3D-16, 7.5D-16, r^2= 1.9D+00 + MO Center= -2.5D-16, -2.7D-15, -1.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.441610 1 Xe dxy 38 1.037746 1 Xe dyz - 29 0.488941 1 Xe dxy 32 0.351965 1 Xe dyz - 34 0.203572 1 Xe dxx 23 -0.174054 1 Xe dxy - 36 0.152390 1 Xe dxz - + 38 1.781916 1 Xe dyz 32 0.604360 1 Xe dyz + 35 -0.239764 1 Xe dxy 36 0.228189 1 Xe dxz + 26 -0.215142 1 Xe dyz + Vector 33 Occ=0.000000D+00 E= 2.429198D-01 - MO Center= -1.7D-14, -7.1D-15, 1.5D-14, r^2= 1.9D+00 + MO Center= -5.8D-14, -5.4D-14, 2.7D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.438452 1 Xe dyz 35 -0.923356 1 Xe dxy - 32 0.487870 1 Xe dyz 34 -0.316696 1 Xe dxx - 29 -0.313168 1 Xe dxy 37 0.282813 1 Xe dyy - 26 -0.173673 1 Xe dyz - + 37 0.867103 1 Xe dyy 36 0.741084 1 Xe dxz + 35 0.681011 1 Xe dxy 34 -0.527140 1 Xe dxx + 39 -0.339963 1 Xe dzz 31 0.294089 1 Xe dyy + 30 0.251348 1 Xe dxz 29 0.230974 1 Xe dxy + 28 -0.178786 1 Xe dxx + Vector 34 Occ=0.000000D+00 E= 2.429198D-01 - MO Center= -1.6D-14, -1.4D-15, -2.8D-15, r^2= 1.9D+00 + MO Center= 9.5D-16, -3.9D-15, 1.9D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.929227 1 Xe dxx 35 -0.595128 1 Xe dxy - 37 -0.546501 1 Xe dyy 36 0.538558 1 Xe dxz - 39 -0.382726 1 Xe dzz 28 0.315159 1 Xe dxx - 38 0.207342 1 Xe dyz 29 -0.201846 1 Xe dxy - 31 -0.185353 1 Xe dyy 30 0.182659 1 Xe dxz - + 39 0.955993 1 Xe dzz 34 -0.781089 1 Xe dxx + 35 0.396201 1 Xe dxy 33 0.324237 1 Xe dzz + 28 -0.264917 1 Xe dxx 36 -0.186661 1 Xe dxz + 37 -0.174904 1 Xe dyy + Vector 35 Occ=0.000000D+00 E= 2.429198D-01 - MO Center= -3.2D-15, 2.0D-16, 5.9D-16, r^2= 1.9D+00 + MO Center= 8.7D-15, -9.5D-16, 6.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.723458 1 Xe dxz 30 0.584533 1 Xe dxz - 34 -0.280021 1 Xe dxx 38 -0.277713 1 Xe dyz - 24 -0.208084 1 Xe dxz 37 0.170151 1 Xe dyy - + 35 1.619919 1 Xe dxy 29 0.549417 1 Xe dxy + 34 0.398998 1 Xe dxx 37 -0.313236 1 Xe dyy + 36 -0.277101 1 Xe dxz 38 0.272321 1 Xe dyz + 23 -0.195583 1 Xe dxy + Vector 36 Occ=0.000000D+00 E= 2.429198D-01 - MO Center= -3.4D-15, -4.0D-15, -2.7D-16, r^2= 1.9D+00 + MO Center= -8.3D-15, 8.7D-15, 1.1D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.962687 1 Xe dzz 37 -0.829040 1 Xe dyy - 33 0.326508 1 Xe dzz 31 -0.281180 1 Xe dyy - 38 0.195567 1 Xe dyz - + 36 1.609820 1 Xe dxz 30 0.545991 1 Xe dxz + 37 -0.468976 1 Xe dyy 39 0.241216 1 Xe dzz + 34 0.227760 1 Xe dxx 38 -0.225515 1 Xe dyz + 24 -0.194363 1 Xe dxz 31 -0.159059 1 Xe dyy + Vector 37 Occ=0.000000D+00 E= 1.094027D+00 - MO Center= -3.0D-15, -8.1D-15, 1.0D-16, r^2= 2.8D+00 + MO Center= 1.5D-15, -9.9D-16, 2.2D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.864778 1 Xe s 34 -2.751610 1 Xe dxx @@ -32774,22 +55953,344 @@ set dft:direct F 28 1.483373 1 Xe dxx 31 1.483373 1 Xe dyy 33 1.483373 1 Xe dzz 5 -1.306507 1 Xe s 4 1.211149 1 Xe s 2 -0.154116 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.143524D+00 + MO Center= 5.2D-16, -2.9D-16, -6.9D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.113349 1 Xe px 10 0.685377 1 Xe px + 14 0.360926 1 Xe py 11 0.222186 1 Xe py + 15 -0.213456 1 Xe pz 7 -0.201133 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.143524D+00 + MO Center= 1.4D-16, 2.8D-16, 3.8D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.993370 1 Xe py 11 0.611518 1 Xe py + 15 -0.503400 1 Xe pz 13 -0.418545 1 Xe px + 12 -0.309893 1 Xe pz 10 -0.257656 1 Xe px + 8 -0.179458 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.350780D+00 + MO Center= 4.8D-17, 2.8D-17, -8.9D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.074410 1 Xe dzz 31 -0.583815 1 Xe dyy + 28 -0.490595 1 Xe dxx 27 -0.430222 1 Xe dzz + 25 0.233775 1 Xe dyy 22 0.196447 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.350780D+00 + MO Center= -2.2D-16, 2.5D-16, -1.0D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.865313 1 Xe dxy 23 -0.746920 1 Xe dxy + + Vector 21 Occ=1.000000D+00 E=-2.350780D+00 + MO Center= -1.5D-16, -6.3D-16, 2.9D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.874527 1 Xe dyz 28 0.784447 1 Xe dxx + 31 -0.742678 1 Xe dyy 30 0.619876 1 Xe dxz + 26 -0.350183 1 Xe dyz 22 -0.314113 1 Xe dxx + 25 0.297388 1 Xe dyy 24 -0.248215 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.350780D+00 + MO Center= -1.9D-16, -2.1D-16, -7.6D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.460876 1 Xe dxz 32 0.650002 1 Xe dyz + 24 -0.584973 1 Xe dxz 28 -0.484731 1 Xe dxx + 31 0.480610 1 Xe dyy 26 -0.260278 1 Xe dyz + 22 0.194099 1 Xe dxx 25 -0.192449 1 Xe dyy + + Vector 23 Occ=1.000000D+00 E=-2.350780D+00 + MO Center= 1.8D-17, -4.1D-16, -1.3D-15, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.515580 1 Xe dyz 30 -0.981434 1 Xe dxz + 26 -0.606878 1 Xe dyz 24 0.392992 1 Xe dxz + 28 -0.265324 1 Xe dxx 31 0.198613 1 Xe dyy + + Vector 24 Occ=1.000000D+00 E=-6.942638D-01 + MO Center= 3.4D-15, -1.2D-15, 2.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.705372 1 Xe s 4 0.643419 1 Xe s + 6 -0.421712 1 Xe s 3 -0.291087 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.312268D-01 + MO Center= 7.1D-15, 2.2D-15, 4.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.848079 1 Xe px 13 0.502084 1 Xe px + 17 -0.305912 1 Xe py 18 -0.305368 1 Xe pz + 10 0.226760 1 Xe px 19 0.201623 1 Xe px + 14 -0.181107 1 Xe py 15 -0.180785 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.312268D-01 + MO Center= 4.8D-16, 6.1D-15, 1.1D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.884634 1 Xe py 14 0.523725 1 Xe py + 18 -0.273543 1 Xe pz 11 0.236535 1 Xe py + 16 0.220603 1 Xe px 20 0.210313 1 Xe py + 15 -0.161944 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.312268D-01 + MO Center= -3.8D-15, -6.9D-15, 1.7D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.859065 1 Xe pz 15 0.508588 1 Xe pz + 16 0.371706 1 Xe px 12 0.229698 1 Xe pz + 13 0.220059 1 Xe px 21 0.204235 1 Xe pz + 17 0.172943 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.258068D-01 + MO Center= -3.7D-13, -2.3D-13, 5.8D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.886692 1 Xe s 5 1.747371 1 Xe s + 34 -1.199200 1 Xe dxx 37 -1.199200 1 Xe dyy + 39 -1.199200 1 Xe dzz 4 0.730271 1 Xe s + 28 0.651778 1 Xe dxx 31 0.651778 1 Xe dyy + 33 0.651778 1 Xe dzz 3 -0.388424 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.640736D-01 + MO Center= 2.7D-13, 2.0D-13, -6.4D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.179000 1 Xe pz 18 -1.062906 1 Xe pz + 19 -0.508276 1 Xe px 16 0.458227 1 Xe px + 15 -0.426954 1 Xe pz 20 -0.387374 1 Xe py + 17 0.349230 1 Xe py 13 0.184063 1 Xe px + 12 -0.182786 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.640736D-01 + MO Center= 3.0D-14, 5.9D-14, 5.2D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.011634 1 Xe py 17 -0.912020 1 Xe py + 19 0.637458 1 Xe px 21 0.607197 1 Xe pz + 16 -0.574689 1 Xe px 18 -0.547407 1 Xe pz + 14 -0.366345 1 Xe py 13 -0.230844 1 Xe px + 15 -0.219885 1 Xe pz 11 -0.156839 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 1.640736D-01 + MO Center= 5.6D-14, -4.4D-14, 1.5D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.064775 1 Xe px 16 -0.959929 1 Xe px + 20 -0.790558 1 Xe py 17 0.712713 1 Xe py + 13 -0.385589 1 Xe px 14 0.286287 1 Xe py + 21 0.199286 1 Xe pz 18 -0.179662 1 Xe pz + 10 -0.165077 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 2.429198D-01 + MO Center= -2.4D-15, 3.0D-15, -8.7D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.145450 1 Xe dxz 38 -0.975275 1 Xe dyz + 35 0.834932 1 Xe dxy 30 0.388494 1 Xe dxz + 32 -0.330777 1 Xe dyz 34 0.330622 1 Xe dxx + 29 0.283178 1 Xe dxy 37 -0.228879 1 Xe dyy + + Vector 33 Occ=0.000000D+00 E= 2.429198D-01 + MO Center= 1.9D-14, 7.3D-15, -2.0D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.882200 1 Xe dzz 34 0.855299 1 Xe dxx + 38 0.481439 1 Xe dyz 33 -0.299210 1 Xe dzz + 28 0.290086 1 Xe dxx 36 -0.227051 1 Xe dxz + 32 0.163286 1 Xe dyz + + Vector 34 Occ=0.000000D+00 E= 2.429198D-01 + MO Center= -1.5D-15, 4.1D-15, -2.4D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.529728 1 Xe dxy 36 -0.913907 1 Xe dxz + 29 0.518827 1 Xe dxy 30 -0.309963 1 Xe dxz + 37 0.190408 1 Xe dyy 23 -0.184693 1 Xe dxy + 34 -0.163450 1 Xe dxx + + Vector 35 Occ=0.000000D+00 E= 2.429198D-01 + MO Center= -2.3D-15, -4.1D-15, -6.6D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.005983 1 Xe dyy 39 -0.543265 1 Xe dzz + 34 -0.462718 1 Xe dxx 36 0.429733 1 Xe dxz + 31 0.341192 1 Xe dyy 38 -0.257477 1 Xe dyz + 33 -0.184255 1 Xe dzz 28 -0.156937 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 2.429198D-01 + MO Center= 3.8D-17, -8.4D-16, 2.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.432986 1 Xe dyz 36 0.959645 1 Xe dxz + 35 0.506227 1 Xe dxy 32 0.486016 1 Xe dyz + 30 0.325476 1 Xe dxz 26 -0.173013 1 Xe dyz + 29 0.171693 1 Xe dxy + + Vector 37 Occ=0.000000D+00 E= 1.094027D+00 + MO Center= 2.9D-15, 8.8D-16, -1.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.864778 1 Xe s 34 -2.751610 1 Xe dxx + 37 -2.751610 1 Xe dyy 39 -2.751610 1 Xe dzz + 28 1.483373 1 Xe dxx 31 1.483373 1 Xe dyy + 33 1.483373 1 Xe dzz 5 -1.306507 1 Xe s + 4 1.211149 1 Xe s 2 -0.154116 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 13.7s wall: 13.7s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 3 4 6 7 8 9 11 + overlap 1.000 1.000 0.750 0.660 0.868 1.000 0.911 0.831 0.855 0.710 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 14 13 10 15 18 16 17 19 20 + overlap 0.688 0.686 0.944 0.817 1.000 0.803 0.957 0.760 0.992 0.998 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 27 26 28 29 30 + overlap 0.743 0.831 0.859 1.000 0.890 0.713 0.734 1.000 0.724 0.873 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 36 35 33 34 32 37 38 39 + overlap 0.850 0.813 0.860 0.914 0.756 0.732 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.53E-4 2.56E-4 2.57E-4 5.14E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.0 1.0 1.0 1.0 1.0 1.0 0.21 0.0 0.0 0.0 +dft:xcrho 45 51 55 0.14 0.14 0.14 0.13 0.14 0.14 2.58E-3 0.0 0.0 0.0 +dft:tabcd 45 50 55 0.19 0.19 0.20 0.19 0.19 0.20 3.65E-3 0.0 0.0 0.0 +dft:ebf 45 51 55 4.50E-2 4.87E-2 5.20E-2 4.86E-2 4.98E-2 5.31E-2 9.65E-4 0.0 0.0 0.0 +dft:excf 45 50 55 0.12 0.13 0.14 0.12 0.13 0.14 2.56E-3 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 2.00E-3 3.00E-3 2.80E-3 2.80E-3 2.80E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.03E-5 4.20E-5 4.51E-5 9.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.60E-3 1.60E-3 1.60E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 5.11E-3 5.11E-3 5.12E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.0 1.0 1.0 1.0 1.0 1.0 0.21 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.00E-3 4.00E-3 4.76E-3 4.85E-3 4.88E-3 6.43E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 9.75E-3 1.10E-2 1.25E-2 1.25E-2 1.25E-2 1.25E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 +dft:total 1 1 1 1.2 1.2 1.2 1.3 1.3 1.3 1.3 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.28D+02 + with a timing overhead of 1.97D-04s + + + Task times cpu: 1.2s wall: 1.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F T T F 0.000000 1.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 T T F F F 1.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -32807,12 +56308,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PKZB metaGGA Exchange Functional 1.000 + PKZB99 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -32824,7 +56325,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -32839,7 +56340,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -32848,17 +56349,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PKZB (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -32867,129 +56363,143 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 118.4 + Time prior to 1st pass: 118.4 - Time after variat. SCF: 1414.5 - Time prior to 1st pass: 1414.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7231.4180595758 -7.23D+03 1.42D-02 3.72D+00 1416.9 - d= 0,ls=0.0,diis 2 -7231.4233043743 -5.24D-03 4.40D-03 2.66D-03 1419.2 - d= 0,ls=0.0,diis 3 -7231.4234924474 -1.88D-04 1.84D-03 1.16D-03 1421.5 - d= 0,ls=0.0,diis 4 -7231.4236727718 -1.80D-04 4.81D-05 4.36D-07 1423.8 - d= 0,ls=0.0,diis 5 -7231.4236728291 -5.73D-08 6.46D-06 9.87D-09 1426.1 + d= 0,ls=0.0,diis 1 -7231.4180589570 -7.23D+03 7.08D-03 9.30D-01 118.6 + 7.08D-03 9.30D-01 + d= 0,ls=0.0,diis 2 -7231.4233037956 -5.24D-03 2.20D-03 6.65D-04 118.9 + 2.20D-03 6.65D-04 + d= 0,ls=0.0,diis 3 -7231.4234924675 -1.89D-04 9.21D-04 2.91D-04 119.1 + 9.21D-04 2.91D-04 + d= 0,ls=0.0,diis 4 -7231.4236727705 -1.80D-04 2.40D-05 1.09D-07 119.3 + 2.40D-05 1.09D-07 + d= 0,ls=0.0,diis 5 -7231.4236728276 -5.71D-08 3.22D-06 2.46D-09 119.6 + 3.22D-06 2.46D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7231.423672829064 - One electron energy = -9931.468877778798 - Coulomb energy = 2879.058092769417 - Exchange-Corr. energy = -179.012887819683 + Total DFT energy = -7231.423672827626 + One electron energy = -9931.468872538704 + Coulomb energy = 2879.058087375427 + Exchange-Corr. energy = -179.012887664349 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000033653 - Total iterative time = 11.5s + Total iterative time = 1.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.093014D+00 - MO Center= -6.9D-16, -2.5D-16, 7.0D-17, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.093014D+00 + MO Center= 2.2D-16, -2.1D-16, 1.4D-15, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.047671 1 Xe px 10 0.645104 1 Xe px - 15 0.481885 1 Xe pz 12 0.296721 1 Xe pz - 14 -0.288914 1 Xe py 7 -0.189334 1 Xe px - 11 -0.177899 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-5.093014D+00 - MO Center= 1.7D-16, -1.1D-15, 2.4D-16, r^2= 1.9D-01 + 15 1.049110 1 Xe pz 12 0.645990 1 Xe pz + 14 -0.537509 1 Xe py 11 -0.330971 1 Xe py + 9 -0.189594 1 Xe pz 13 -0.154109 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.093014D+00 + MO Center= -3.2D-16, -8.0D-18, 6.9D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.061996 1 Xe py 11 0.653925 1 Xe py - 15 0.532115 1 Xe pz 12 0.327650 1 Xe pz - 8 -0.191923 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.291160D+00 - MO Center= -2.6D-16, -1.9D-16, 4.3D-17, r^2= 2.5D-01 + 13 1.178443 1 Xe px 10 0.725627 1 Xe px + 7 -0.212967 1 Xe px 15 0.150289 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.291160D+00 + MO Center= -2.8D-16, -4.8D-16, -4.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.843785 1 Xe dxy 23 -0.739516 1 Xe dxy - 32 -0.277722 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.291160D+00 - MO Center= -1.5D-17, 4.1D-17, -1.1D-16, r^2= 2.5D-01 + 33 1.063218 1 Xe dzz 31 -0.597936 1 Xe dyy + 28 -0.465282 1 Xe dxx 27 -0.426442 1 Xe dzz + 30 0.245000 1 Xe dxz 25 0.239824 1 Xe dyy + 22 0.186618 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.291160D+00 + MO Center= 2.1D-16, -3.2D-16, -2.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.843217 1 Xe dyz 26 -0.739288 1 Xe dyz - 29 0.278606 1 Xe dxy - - Vector 21 Occ=2.000000D+00 E=-2.291160D+00 - MO Center= -1.0D-16, -2.4D-18, -1.5D-16, r^2= 2.5D-01 + 28 0.956715 1 Xe dxx 31 -0.893236 1 Xe dyy + 22 -0.383725 1 Xe dxx 25 0.358264 1 Xe dyy + 29 0.193398 1 Xe dxy + + Vector 21 Occ=1.000000D+00 E=-2.291160D+00 + MO Center= -4.0D-16, -2.4D-16, -1.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.858184 1 Xe dxz 24 -0.745292 1 Xe dxz - - Vector 22 Occ=2.000000D+00 E=-2.291160D+00 - MO Center= 3.1D-17, 9.7D-16, 4.4D-17, r^2= 2.5D-01 + 29 1.801545 1 Xe dxy 23 -0.722574 1 Xe dxy + 32 0.345222 1 Xe dyz 30 0.290880 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.291160D+00 + MO Center= 3.5D-17, 1.4D-17, -1.4D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.013705 1 Xe dzz 31 -0.812429 1 Xe dyy - 27 -0.406583 1 Xe dzz 25 0.325854 1 Xe dyy - 28 -0.201276 1 Xe dxx - - Vector 23 Occ=2.000000D+00 E=-2.291160D+00 - MO Center= 2.3D-16, 4.5D-16, -1.3D-16, r^2= 2.5D-01 + 30 1.561158 1 Xe dxz 32 0.899881 1 Xe dyz + 24 -0.626158 1 Xe dxz 29 -0.401818 1 Xe dxy + 26 -0.360930 1 Xe dyz 23 0.161164 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.291160D+00 + MO Center= -1.9D-16, 2.3D-16, 2.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.057988 1 Xe dxx 31 -0.704428 1 Xe dyy - 22 -0.424344 1 Xe dxx 33 -0.353560 1 Xe dzz - 25 0.282536 1 Xe dyy - - Vector 24 Occ=2.000000D+00 E=-6.641586D-01 - MO Center= 4.4D-15, 3.0D-15, 4.4D-15, r^2= 1.2D+00 + 32 1.596901 1 Xe dyz 30 -0.945022 1 Xe dxz + 26 -0.640494 1 Xe dyz 24 0.379035 1 Xe dxz + 29 -0.156551 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-6.641586D-01 + MO Center= 1.6D-14, -6.6D-15, 9.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.695664 1 Xe s 4 0.602081 1 Xe s 6 -0.427779 1 Xe s 3 -0.285410 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.030031D-01 - MO Center= 1.5D-15, 1.9D-15, 3.0D-15, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.030031D-01 + MO Center= -3.6D-15, 3.7D-15, 9.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.931963 1 Xe px 13 0.554196 1 Xe px - 10 0.250525 1 Xe px 19 0.230397 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-3.030031D-01 - MO Center= 1.4D-15, 2.7D-15, 1.7D-16, r^2= 1.7D+00 + 16 0.583561 1 Xe px 18 -0.568398 1 Xe pz + 17 -0.479385 1 Xe py 13 0.347017 1 Xe px + 15 -0.338001 1 Xe pz 14 -0.285069 1 Xe py + 10 0.156870 1 Xe px 12 -0.152794 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.030031D-01 + MO Center= 6.1D-15, 2.9D-15, -5.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.778297 1 Xe py 18 -0.536157 1 Xe pz - 14 0.462817 1 Xe py 15 -0.318828 1 Xe pz - 11 0.209217 1 Xe py 20 0.192408 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-3.030031D-01 - MO Center= 1.5D-14, 1.1D-14, -4.3D-14, r^2= 1.7D+00 + 17 0.731449 1 Xe py 18 -0.598406 1 Xe pz + 14 0.434959 1 Xe py 15 -0.355845 1 Xe pz + 11 0.196624 1 Xe py 20 0.180827 1 Xe py + 12 -0.160860 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.030031D-01 + MO Center= 2.3D-16, -5.4D-15, -4.4D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.766172 1 Xe pz 17 0.530807 1 Xe py - 15 0.455608 1 Xe pz 14 0.315647 1 Xe py - 12 0.205958 1 Xe pz 21 0.189411 1 Xe pz - 16 -0.157019 1 Xe px - + 16 0.743345 1 Xe px 18 0.460722 1 Xe pz + 13 0.442034 1 Xe px 17 0.358614 1 Xe py + 15 0.273970 1 Xe pz 14 0.213251 1 Xe py + 10 0.199822 1 Xe px 19 0.183768 1 Xe px + Vector 28 Occ=0.000000D+00 E= 1.762555D-01 - MO Center= -6.5D-14, 1.1D-13, 4.8D-13, r^2= 4.1D+00 + MO Center= 1.3D-12, 1.3D-13, -6.0D-13, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.876308 1 Xe s 5 1.754136 1 Xe s @@ -32997,87 +56507,80 @@ set dft:direct F 39 -1.196507 1 Xe dzz 4 0.738537 1 Xe s 28 0.652026 1 Xe dxx 31 0.652026 1 Xe dyy 33 0.652026 1 Xe dzz 3 -0.391511 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.072092D-01 - MO Center= -1.1D-13, 2.1D-14, -5.2D-14, r^2= 5.0D+00 + MO Center= -9.4D-14, -2.2D-13, 6.5D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.202975 1 Xe px 16 -1.090233 1 Xe px - 21 0.557574 1 Xe pz 18 -0.505319 1 Xe pz - 13 -0.439473 1 Xe px 15 -0.203694 1 Xe pz - 20 -0.192399 1 Xe py 10 -0.188306 1 Xe px - 17 0.174367 1 Xe py - + 21 1.273032 1 Xe pz 18 -1.153725 1 Xe pz + 15 -0.465066 1 Xe pz 20 -0.392238 1 Xe py + 17 0.355478 1 Xe py 12 -0.199272 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 2.072092D-01 - MO Center= 6.7D-14, 1.5D-13, -1.2D-13, r^2= 5.0D+00 + MO Center= -7.3D-13, -5.4D-13, -2.4D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.927934 1 Xe py 17 -0.840969 1 Xe py - 21 -0.811653 1 Xe pz 18 0.735585 1 Xe pz - 19 0.524608 1 Xe px 16 -0.475442 1 Xe px - 14 -0.338995 1 Xe py 15 0.296514 1 Xe pz - 13 -0.191651 1 Xe px - + 19 1.033702 1 Xe px 16 -0.936825 1 Xe px + 20 0.774797 1 Xe py 17 -0.702184 1 Xe py + 13 -0.377634 1 Xe px 21 0.355251 1 Xe pz + 18 -0.321957 1 Xe pz 14 -0.283050 1 Xe py + 10 -0.161809 1 Xe px + Vector 31 Occ=0.000000D+00 E= 2.072092D-01 - MO Center= 8.5D-14, -2.9D-13, -3.2D-13, r^2= 5.0D+00 + MO Center= -5.0D-13, 6.3D-13, 1.5D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.947088 1 Xe py 21 0.908507 1 Xe pz - 17 -0.858328 1 Xe py 18 -0.823363 1 Xe pz - 14 -0.345992 1 Xe py 15 -0.331898 1 Xe pz - 19 -0.269616 1 Xe px 16 0.244348 1 Xe px - + 20 1.020242 1 Xe py 17 -0.924626 1 Xe py + 19 -0.840191 1 Xe px 16 0.761449 1 Xe px + 14 -0.372717 1 Xe py 13 0.306940 1 Xe px + 21 0.219638 1 Xe pz 18 -0.199054 1 Xe pz + 11 -0.159702 1 Xe py + Vector 32 Occ=0.000000D+00 E= 2.760544D-01 - MO Center= 2.6D-14, -1.9D-14, 3.6D-14, r^2= 1.9D+00 + MO Center= -3.8D-14, -2.7D-14, 1.8D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.816415 1 Xe dzz 35 0.785064 1 Xe dxy - 37 -0.596345 1 Xe dyy 36 0.536964 1 Xe dxz - 38 0.508292 1 Xe dyz 33 0.279272 1 Xe dzz - 29 0.268547 1 Xe dxy 34 -0.220070 1 Xe dxx - 31 -0.203992 1 Xe dyy 30 0.183679 1 Xe dxz - + 37 0.981538 1 Xe dyy 35 0.575662 1 Xe dxy + 39 -0.562436 1 Xe dzz 34 -0.419102 1 Xe dxx + 31 0.335755 1 Xe dyy 38 0.248289 1 Xe dyz + 29 0.196917 1 Xe dxy 33 -0.192393 1 Xe dzz + Vector 33 Occ=0.000000D+00 E= 2.760544D-01 - MO Center= 2.0D-14, 6.2D-15, -9.7D-15, r^2= 1.9D+00 + MO Center= 7.3D-14, 1.5D-14, 3.7D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.374513 1 Xe dxy 37 0.578120 1 Xe dyy - 36 0.542717 1 Xe dxz 29 0.470181 1 Xe dxy - 39 -0.379892 1 Xe dzz 38 -0.291036 1 Xe dyz - 31 0.197758 1 Xe dyy 34 -0.198228 1 Xe dxx - 30 0.185647 1 Xe dxz 23 -0.167753 1 Xe dxy - + 34 0.951729 1 Xe dxx 39 -0.771673 1 Xe dzz + 35 0.414983 1 Xe dxy 28 0.325558 1 Xe dxx + 33 -0.263967 1 Xe dzz 36 -0.194813 1 Xe dxz + 37 -0.180056 1 Xe dyy 38 0.163289 1 Xe dyz + Vector 34 Occ=0.000000D+00 E= 2.760544D-01 - MO Center= -1.4D-15, -3.0D-14, -8.5D-15, r^2= 1.9D+00 + MO Center= -1.5D-14, 1.8D-14, -6.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.806163 1 Xe dxy 36 -0.781543 1 Xe dxz - 34 0.777095 1 Xe dxx 37 -0.556664 1 Xe dyy - 38 -0.344686 1 Xe dyz 29 0.275765 1 Xe dxy - 30 -0.267343 1 Xe dxz 28 0.265821 1 Xe dxx - 39 -0.220430 1 Xe dzz 31 -0.190419 1 Xe dyy - + 35 1.646623 1 Xe dxy 29 0.563261 1 Xe dxy + 39 0.414999 1 Xe dzz 37 -0.309803 1 Xe dyy + 23 -0.200962 1 Xe dxy + Vector 35 Occ=0.000000D+00 E= 2.760544D-01 - MO Center= -1.0D-14, 4.4D-14, 3.2D-14, r^2= 1.9D+00 + MO Center= -1.1D-15, -1.8D-15, 1.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.475004 1 Xe dyz 36 -0.894338 1 Xe dxz - 32 0.504555 1 Xe dyz 35 0.313411 1 Xe dxy - 30 -0.305927 1 Xe dxz 37 0.276960 1 Xe dyy - 26 -0.180017 1 Xe dyz - + 38 1.283842 1 Xe dyz 36 1.275953 1 Xe dxz + 32 0.439164 1 Xe dyz 30 0.436466 1 Xe dxz + 26 -0.156687 1 Xe dyz 24 -0.155724 1 Xe dxz + Vector 36 Occ=0.000000D+00 E= 2.760544D-01 - MO Center= -3.3D-14, -1.6D-14, -7.2D-15, r^2= 1.9D+00 + MO Center= -2.6D-15, 2.0D-15, -1.5D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.144848 1 Xe dxz 38 0.816511 1 Xe dyz - 34 0.627063 1 Xe dxx 39 -0.469050 1 Xe dzz - 30 0.391619 1 Xe dxz 32 0.279304 1 Xe dyz - 35 -0.224637 1 Xe dxy 28 0.214500 1 Xe dxx - 33 -0.160448 1 Xe dzz 37 -0.158013 1 Xe dyy - + 36 1.274940 1 Xe dxz 38 -1.243260 1 Xe dyz + 30 0.436119 1 Xe dxz 32 -0.425283 1 Xe dyz + 35 0.289465 1 Xe dxy 24 -0.155600 1 Xe dxz + 26 0.151734 1 Xe dyz + Vector 37 Occ=0.000000D+00 E= 1.152918D+00 - MO Center= -7.7D-16, -3.8D-16, 1.0D-16, r^2= 2.8D+00 + MO Center= -3.1D-15, -1.9D-15, 2.1D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.878997 1 Xe s 34 -2.755895 1 Xe dxx @@ -33085,22 +56588,337 @@ set dft:direct F 28 1.494130 1 Xe dxx 31 1.494130 1 Xe dyy 33 1.494130 1 Xe dzz 5 -1.317765 1 Xe s 4 1.224623 1 Xe s 2 -0.154597 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.093014D+00 + MO Center= -2.4D-16, -3.3D-16, 1.7D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.163018 1 Xe py 11 0.716129 1 Xe py + 15 0.241723 1 Xe pz 8 -0.210180 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.093014D+00 + MO Center= -4.6D-16, 1.8D-18, -4.2D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.185820 1 Xe px 10 0.730169 1 Xe px + 7 -0.214301 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.291160D+00 + MO Center= 2.4D-16, -1.1D-17, -6.7D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.035228 1 Xe dzz 28 -0.750947 1 Xe dxx + 27 -0.415215 1 Xe dzz 22 0.301194 1 Xe dxx + 31 -0.284282 1 Xe dyy 32 -0.218128 1 Xe dyz + + Vector 20 Occ=1.000000D+00 E=-2.291160D+00 + MO Center= -8.4D-17, -2.0D-16, 4.5D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.974558 1 Xe dyy 28 -0.727688 1 Xe dxx + 29 -0.591802 1 Xe dxy 25 -0.390881 1 Xe dyy + 22 0.291865 1 Xe dxx 33 -0.246870 1 Xe dzz + 23 0.237363 1 Xe dxy 32 0.225257 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.291160D+00 + MO Center= 1.4D-16, 2.8D-16, 1.8D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.722779 1 Xe dxy 23 -0.690982 1 Xe dxy + 30 0.411261 1 Xe dxz 31 0.309680 1 Xe dyy + 28 -0.252904 1 Xe dxx 24 -0.164951 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.291160D+00 + MO Center= -3.0D-16, 1.4D-17, -1.6D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.817447 1 Xe dxz 24 -0.728952 1 Xe dxz + 29 -0.393775 1 Xe dxy 23 0.157938 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.291160D+00 + MO Center= -2.5D-17, -1.5D-16, 5.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.830436 1 Xe dyz 26 -0.734162 1 Xe dyz + 31 -0.179915 1 Xe dyy 33 0.157376 1 Xe dzz + + Vector 24 Occ=1.000000D+00 E=-6.641586D-01 + MO Center= 1.3D-14, -5.2D-15, -1.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.695664 1 Xe s 4 0.602081 1 Xe s + 6 -0.427779 1 Xe s 3 -0.285410 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.030031D-01 + MO Center= -2.7D-15, -7.2D-16, 5.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.747780 1 Xe py 18 0.556289 1 Xe pz + 14 0.444671 1 Xe py 15 0.330799 1 Xe pz + 11 0.201014 1 Xe py 20 0.184864 1 Xe py + 16 -0.157477 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.030031D-01 + MO Center= -6.7D-15, 6.2D-16, -5.5D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.855079 1 Xe px 13 0.508477 1 Xe px + 18 0.387936 1 Xe pz 10 0.229858 1 Xe px + 15 0.230688 1 Xe pz 19 0.211390 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.030031D-01 + MO Center= 2.4D-15, -7.3D-15, 5.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.658392 1 Xe pz 17 -0.567873 1 Xe py + 15 0.391516 1 Xe pz 16 -0.370772 1 Xe px + 14 -0.337688 1 Xe py 13 -0.220481 1 Xe px + 12 0.176985 1 Xe pz 21 0.162766 1 Xe pz + 11 -0.152652 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.762555D-01 + MO Center= -1.3D-13, 9.9D-14, -3.6D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.876308 1 Xe s 5 1.754136 1 Xe s + 34 -1.196507 1 Xe dxx 37 -1.196507 1 Xe dyy + 39 -1.196507 1 Xe dzz 4 0.738537 1 Xe s + 28 0.652026 1 Xe dxx 31 0.652026 1 Xe dyy + 33 0.652026 1 Xe dzz 3 -0.391511 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.072092D-01 + MO Center= -5.4D-15, -5.9D-15, -1.1D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.930308 1 Xe py 21 0.872223 1 Xe pz + 17 -0.843121 1 Xe py 18 -0.790479 1 Xe pz + 19 0.410862 1 Xe px 16 -0.372356 1 Xe px + 14 -0.339862 1 Xe py 15 -0.318642 1 Xe pz + 13 -0.150097 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 2.072092D-01 + MO Center= -1.4D-14, -2.0D-14, 2.2D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.011369 1 Xe pz 18 -0.916585 1 Xe pz + 20 -0.736599 1 Xe py 17 0.667566 1 Xe py + 19 -0.479175 1 Xe px 16 0.434268 1 Xe px + 15 -0.369475 1 Xe pz 14 0.269096 1 Xe py + 13 0.175053 1 Xe px 12 -0.158313 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 2.072092D-01 + MO Center= 1.1D-13, -7.8D-14, 2.6D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.181794 1 Xe px 16 -1.071038 1 Xe px + 20 -0.622095 1 Xe py 17 0.563793 1 Xe py + 13 -0.431735 1 Xe px 14 0.227265 1 Xe py + 10 -0.184990 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 2.760544D-01 + MO Center= -1.1D-15, 8.2D-15, 1.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.052242 1 Xe dxy 37 -0.806303 1 Xe dyy + 39 0.404221 1 Xe dzz 34 0.402082 1 Xe dxx + 36 0.402500 1 Xe dxz 29 0.359941 1 Xe dxy + 38 -0.290863 1 Xe dyz 31 -0.275812 1 Xe dyy + + Vector 33 Occ=0.000000D+00 E= 2.760544D-01 + MO Center= 1.3D-14, 4.2D-16, -7.0D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.937100 1 Xe dxx 39 -0.868431 1 Xe dzz + 28 0.320554 1 Xe dxx 33 -0.297065 1 Xe dzz + + Vector 34 Occ=0.000000D+00 E= 2.760544D-01 + MO Center= 1.6D-14, 3.9D-15, -5.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.292599 1 Xe dxy 37 0.659568 1 Xe dyy + 38 -0.492376 1 Xe dyz 29 0.442160 1 Xe dxy + 39 -0.420704 1 Xe dzz 34 -0.238864 1 Xe dxx + 36 0.229773 1 Xe dxz 31 0.225619 1 Xe dyy + 32 -0.168427 1 Xe dyz 23 -0.157755 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 2.760544D-01 + MO Center= 3.5D-15, 2.1D-15, 3.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.414295 1 Xe dyz 36 1.112268 1 Xe dxz + 32 0.483789 1 Xe dyz 30 0.380474 1 Xe dxz + 35 0.192625 1 Xe dxy 26 -0.172608 1 Xe dyz + + Vector 36 Occ=0.000000D+00 E= 2.760544D-01 + MO Center= -3.2D-15, 2.3D-15, -7.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.358126 1 Xe dxz 38 -0.980875 1 Xe dyz + 35 -0.693919 1 Xe dxy 30 0.464575 1 Xe dxz + 32 -0.335529 1 Xe dyz 29 -0.237369 1 Xe dxy + 24 -0.165753 1 Xe dxz + + Vector 37 Occ=0.000000D+00 E= 1.152918D+00 + MO Center= 1.4D-15, 6.4D-16, 1.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.878997 1 Xe s 34 -2.755895 1 Xe dxx + 37 -2.755895 1 Xe dyy 39 -2.755895 1 Xe dzz + 28 1.494130 1 Xe dxx 31 1.494130 1 Xe dyy + 33 1.494130 1 Xe dzz 5 -1.317765 1 Xe s + 4 1.224623 1 Xe s 2 -0.154597 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 13.4s wall: 13.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 3 6 7 9 8 13 + overlap 1.000 1.000 0.742 0.786 0.667 1.000 0.749 0.907 0.842 0.887 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 11 14 10 15 17 16 18 19 20 + overlap 0.859 0.631 0.661 0.612 1.000 0.965 0.946 0.981 0.933 0.927 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 27 26 28 30 29 + overlap 0.963 0.834 0.829 1.000 0.858 0.913 0.868 1.000 0.917 0.811 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 34 33 32 35 36 37 38 39 + overlap 0.894 0.783 0.953 0.725 0.967 0.841 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.56E-4 2.57E-4 2.58E-4 5.16E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.2 1.2 1.2 1.2 1.2 1.2 0.23 0.0 0.0 0.0 +dft:xcrho 40 51 60 0.30 0.31 0.32 0.30 0.31 0.32 5.36E-3 0.0 0.0 0.0 +dft:tabcd 40 50 58 0.19 0.20 0.21 0.20 0.20 0.21 3.66E-3 0.0 0.0 0.0 +dft:ebf 40 51 60 4.80E-2 4.90E-2 5.10E-2 4.76E-2 4.96E-2 5.29E-2 8.82E-4 0.0 0.0 0.0 +dft:excf 40 50 58 7.40E-2 7.85E-2 8.40E-2 7.14E-2 7.66E-2 8.12E-2 1.40E-3 0.0 0.0 0.0 +dft:diag 11 11 11 4.00E-3 5.25E-3 6.00E-3 2.81E-3 2.81E-3 2.81E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.15E-5 4.34E-5 4.63E-5 9.25E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 1.59E-3 1.59E-3 1.60E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.50E-3 6.00E-3 5.10E-3 5.10E-3 5.10E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.2 1.2 1.2 1.2 1.2 1.2 0.23 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.50E-3 5.00E-3 4.77E-3 4.85E-3 4.88E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 1.05E-2 1.30E-2 1.23E-2 1.23E-2 1.23E-2 1.23E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.28D+02 + with a timing overhead of 9.84D-05s + + + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 1.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -33118,12 +56936,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + TPSS metaGGA Exchange Functional 1.000 + TPSS03 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -33135,7 +56953,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -33150,7 +56968,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -33159,17 +56977,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 TPSS (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -33178,127 +56991,141 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 119.8 + Time prior to 1st pass: 119.8 - Time after variat. SCF: 1427.9 - Time prior to 1st pass: 1427.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.5867023216 -7.23D+03 1.33D-02 1.22D+00 1430.3 - d= 0,ls=0.0,diis 2 -7233.5906557881 -3.95D-03 3.56D-03 1.52D-03 1432.6 - d= 0,ls=0.0,diis 3 -7233.5907827790 -1.27D-04 1.49D-03 7.48D-04 1434.9 - d= 0,ls=0.0,diis 4 -7233.5909015358 -1.19D-04 4.33D-05 4.52D-07 1437.2 - d= 0,ls=0.0,diis 5 -7233.5909015697 -3.38D-08 5.50D-06 7.02D-09 1439.5 + d= 0,ls=0.0,diis 1 -7233.5867017028 -7.23D+03 6.65D-03 3.05D-01 120.0 + 6.65D-03 3.05D-01 + d= 0,ls=0.0,diis 2 -7233.5906551956 -3.95D-03 1.78D-03 3.80D-04 120.3 + 1.78D-03 3.80D-04 + d= 0,ls=0.0,diis 3 -7233.5907827951 -1.28D-04 7.43D-04 1.87D-04 120.5 + 7.43D-04 1.87D-04 + d= 0,ls=0.0,diis 4 -7233.5909015343 -1.19D-04 2.16D-05 1.13D-07 120.7 + 2.16D-05 1.13D-07 + d= 0,ls=0.0,diis 5 -7233.5909015679 -3.36D-08 2.74D-06 1.75D-09 121.0 + 2.74D-06 1.75D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7233.590901569660 - One electron energy = -9931.267450584799 - Coulomb energy = 2878.861413560306 - Exchange-Corr. energy = -181.184864545166 + Total DFT energy = -7233.590901567940 + One electron energy = -9931.267445643474 + Coulomb energy = 2878.861408471769 + Exchange-Corr. energy = -181.184864396235 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000034615 - Total iterative time = 11.6s + Total iterative time = 1.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.118609D+00 - MO Center= 2.3D-16, -4.3D-16, 1.9D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.118609D+00 + MO Center= -1.7D-16, -3.1D-16, 1.2D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.136390 1 Xe pz 12 0.699640 1 Xe pz - 14 -0.342143 1 Xe py 11 -0.210647 1 Xe py - 9 -0.205253 1 Xe pz - - Vector 18 Occ=2.000000D+00 E=-5.118609D+00 - MO Center= 1.4D-16, -1.8D-16, -2.0D-16, r^2= 1.9D-01 + 15 -0.834999 1 Xe pz 14 0.810009 1 Xe py + 12 -0.514083 1 Xe pz 11 0.498698 1 Xe py + 13 0.243559 1 Xe px 9 0.150816 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.118609D+00 + MO Center= 6.9D-17, 1.1D-16, -6.7D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.138125 1 Xe py 11 0.700709 1 Xe py - 15 0.340577 1 Xe pz 12 0.209683 1 Xe pz - 8 -0.205567 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.300695D+00 - MO Center= -2.2D-16, -4.3D-16, -8.7D-16, r^2= 2.5D-01 + 14 0.812459 1 Xe py 13 -0.619274 1 Xe px + 15 0.607509 1 Xe pz 11 0.500206 1 Xe py + 10 -0.381268 1 Xe px 12 0.374025 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.300695D+00 + MO Center= 6.7D-18, -3.0D-17, 4.9D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.683413 1 Xe dyz 30 0.799905 1 Xe dxz - 26 -0.675801 1 Xe dyz 24 -0.321119 1 Xe dxz - - Vector 20 Occ=2.000000D+00 E=-2.300695D+00 - MO Center= -1.5D-16, -9.8D-17, -5.8D-18, r^2= 2.5D-01 + 33 0.977024 1 Xe dzz 28 -0.878961 1 Xe dxx + 27 -0.392224 1 Xe dzz 22 0.352856 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.300695D+00 + MO Center= -3.6D-16, 5.5D-17, 3.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.860510 1 Xe dxy 23 -0.746896 1 Xe dxy - - Vector 21 Occ=2.000000D+00 E=-2.300695D+00 - MO Center= -3.7D-16, 1.8D-16, -1.9D-16, r^2= 2.5D-01 + 31 1.064702 1 Xe dyy 28 -0.617370 1 Xe dxx + 33 -0.447331 1 Xe dzz 25 -0.427421 1 Xe dyy + 22 0.247842 1 Xe dxx 27 0.179580 1 Xe dzz + 32 0.171878 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.300695D+00 + MO Center= 1.9D-16, -6.4D-17, -2.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.682036 1 Xe dxz 32 -0.796275 1 Xe dyz - 24 -0.675249 1 Xe dxz 26 0.319662 1 Xe dyz - - Vector 22 Occ=2.000000D+00 E=-2.300695D+00 - MO Center= 3.7D-16, -8.1D-17, 1.6D-16, r^2= 2.5D-01 + 32 -1.208174 1 Xe dyz 29 1.127006 1 Xe dxy + 30 0.860350 1 Xe dxz 26 0.485018 1 Xe dyz + 23 -0.452433 1 Xe dxy 24 -0.345385 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.300695D+00 + MO Center= 3.1D-16, 4.2D-17, 2.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.056500 1 Xe dzz 28 -0.706696 1 Xe dxx - 27 -0.424129 1 Xe dzz 31 -0.349804 1 Xe dyy - 22 0.283701 1 Xe dxx - - Vector 23 Occ=2.000000D+00 E=-2.300695D+00 - MO Center= 3.5D-16, 4.9D-16, -4.3D-17, r^2= 2.5D-01 + 29 1.483493 1 Xe dxy 32 0.964101 1 Xe dyz + 23 -0.595544 1 Xe dxy 30 -0.590604 1 Xe dxz + 26 -0.387035 1 Xe dyz 24 0.237096 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.300695D+00 + MO Center= 2.7D-16, 1.4D-16, 2.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.018308 1 Xe dyy 28 -0.812658 1 Xe dxx - 25 -0.408797 1 Xe dyy 22 0.326239 1 Xe dxx - 33 -0.205650 1 Xe dzz - - Vector 24 Occ=2.000000D+00 E=-6.733466D-01 - MO Center= 3.5D-15, 2.6D-15, -1.9D-16, r^2= 1.2D+00 + 30 1.539530 1 Xe dxz 32 1.029906 1 Xe dyz + 24 -0.618040 1 Xe dxz 26 -0.413453 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-6.733466D-01 + MO Center= -9.3D-16, 4.1D-15, -8.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.694636 1 Xe s 4 0.610355 1 Xe s 6 -0.423373 1 Xe s 3 -0.284985 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.091355D-01 - MO Center= -1.5D-15, -1.6D-16, -2.7D-16, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.091355D-01 + MO Center= -8.8D-15, 5.4D-15, 1.2D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.939743 1 Xe px 13 0.559797 1 Xe px - 10 0.253083 1 Xe px 19 0.236364 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-3.091355D-01 - MO Center= -7.4D-15, -4.4D-15, -5.4D-15, r^2= 1.7D+00 + 18 0.775011 1 Xe pz 17 0.465052 1 Xe py + 15 0.461667 1 Xe pz 14 0.277027 1 Xe py + 16 0.266172 1 Xe px 12 0.208719 1 Xe pz + 21 0.194930 1 Xe pz 13 0.158556 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.091355D-01 + MO Center= 5.0D-14, 4.0D-15, 6.4D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.916306 1 Xe py 14 0.545835 1 Xe py - 11 0.246771 1 Xe py 20 0.230469 1 Xe py - 18 -0.208895 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-3.091355D-01 - MO Center= -2.4D-15, -6.0D-15, 9.1D-16, r^2= 1.7D+00 + 16 0.895887 1 Xe px 13 0.533672 1 Xe px + 18 -0.290375 1 Xe pz 10 0.241272 1 Xe px + 19 0.225333 1 Xe px 15 -0.172974 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.091355D-01 + MO Center= 2.9D-16, -9.7D-15, 1.1D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.918756 1 Xe pz 15 0.547295 1 Xe pz - 12 0.247431 1 Xe pz 21 0.231085 1 Xe pz - 17 0.208600 1 Xe py - - Vector 28 Occ=0.000000D+00 E= 1.614704D-01 - MO Center= -2.8D-13, 9.6D-14, 3.1D-13, r^2= 4.2D+00 + 17 0.818937 1 Xe py 14 0.487833 1 Xe py + 18 -0.450336 1 Xe pz 15 -0.268261 1 Xe pz + 11 0.220548 1 Xe py 20 0.205979 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.614705D-01 + MO Center= 2.4D-13, 3.9D-14, -4.0D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.907043 1 Xe s 5 1.753810 1 Xe s @@ -33306,104 +57133,421 @@ set dft:direct F 39 -1.209793 1 Xe dzz 4 0.724552 1 Xe s 28 0.649650 1 Xe dxx 31 0.649650 1 Xe dyy 33 0.649650 1 Xe dzz 3 -0.389205 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 1.984471D-01 - MO Center= 1.8D-13, 2.4D-14, 3.5D-14, r^2= 5.0D+00 + MO Center= -3.5D-14, -7.5D-14, 1.2D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.284956 1 Xe px 16 -1.167277 1 Xe px - 13 -0.471160 1 Xe px 20 0.272867 1 Xe py - 21 0.260632 1 Xe pz 17 -0.247877 1 Xe py - 18 -0.236763 1 Xe pz 10 -0.201897 1 Xe px - + 21 1.096622 1 Xe pz 18 -0.996191 1 Xe pz + 20 -0.662287 1 Xe py 17 0.601633 1 Xe py + 15 -0.402102 1 Xe pz 19 -0.390248 1 Xe px + 16 0.354509 1 Xe px 14 0.242843 1 Xe py + 12 -0.172305 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 1.984471D-01 - MO Center= 7.4D-15, -1.0D-14, 3.9D-15, r^2= 5.0D+00 + MO Center= -4.8D-14, 1.2D-13, 3.5D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.241851 1 Xe py 17 -1.128120 1 Xe py - 21 -0.472346 1 Xe pz 14 -0.455354 1 Xe py - 18 0.429088 1 Xe pz 11 -0.195124 1 Xe py - 15 0.173197 1 Xe pz 19 -0.167906 1 Xe px - 16 0.152528 1 Xe px - + 20 1.052872 1 Xe py 17 -0.956448 1 Xe py + 19 -0.738832 1 Xe px 16 0.671168 1 Xe px + 14 -0.386061 1 Xe py 21 0.372941 1 Xe pz + 18 -0.338786 1 Xe pz 13 0.270910 1 Xe px + 11 -0.165431 1 Xe py + Vector 31 Occ=0.000000D+00 E= 1.984471D-01 - MO Center= 8.4D-14, -1.2D-13, -3.5D-13, r^2= 5.0D+00 + MO Center= -1.5D-13, -8.2D-14, -1.1D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.225748 1 Xe pz 18 -1.113491 1 Xe pz - 15 -0.449449 1 Xe pz 20 0.420532 1 Xe py - 17 -0.382019 1 Xe py 19 -0.337925 1 Xe px - 16 0.306977 1 Xe px 12 -0.192594 1 Xe pz - 14 -0.154198 1 Xe py - + 19 1.046581 1 Xe px 16 -0.950733 1 Xe px + 21 0.672185 1 Xe pz 18 -0.610625 1 Xe pz + 20 0.496320 1 Xe py 17 -0.450866 1 Xe py + 13 -0.383754 1 Xe px 15 -0.246472 1 Xe pz + 14 -0.181987 1 Xe py 10 -0.164443 1 Xe px + Vector 32 Occ=0.000000D+00 E= 2.723597D-01 - MO Center= -2.6D-15, 7.8D-16, -1.6D-15, r^2= 1.9D+00 + MO Center= -1.4D-16, -6.1D-15, 6.8D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.008949 1 Xe dzz 34 -0.738235 1 Xe dxx - 33 0.345977 1 Xe dzz 37 -0.270714 1 Xe dyy - 28 -0.253147 1 Xe dxx - + 35 1.605808 1 Xe dxy 29 0.550645 1 Xe dxy + 38 -0.544076 1 Xe dyz 36 -0.476284 1 Xe dxz + 39 -0.253475 1 Xe dzz 23 -0.196647 1 Xe dxy + 32 -0.186568 1 Xe dyz 37 0.176460 1 Xe dyy + 30 -0.163322 1 Xe dxz + Vector 33 Occ=0.000000D+00 E= 2.723597D-01 - MO Center= -1.0D-14, 1.4D-14, -7.3D-15, r^2= 1.9D+00 + MO Center= 5.4D-16, -1.4D-14, 6.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.900768 1 Xe dyy 36 -0.684520 1 Xe dxz - 34 -0.615414 1 Xe dxx 35 0.416343 1 Xe dxy - 38 0.345145 1 Xe dyz 31 0.308881 1 Xe dyy - 39 -0.285355 1 Xe dzz 30 -0.234727 1 Xe dxz - 28 -0.211030 1 Xe dxx - + 37 0.933972 1 Xe dyy 39 -0.819049 1 Xe dzz + 35 -0.331143 1 Xe dxy 31 0.320267 1 Xe dyy + 33 -0.280858 1 Xe dzz 38 0.264939 1 Xe dyz + Vector 34 Occ=0.000000D+00 E= 2.723597D-01 - MO Center= 1.2D-14, -1.5D-14, -4.2D-15, r^2= 1.9D+00 + MO Center= -4.3D-14, 4.5D-15, 9.9D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.633991 1 Xe dxy 38 -0.756326 1 Xe dyz - 29 0.560309 1 Xe dxy 32 -0.259350 1 Xe dyz - 23 -0.200099 1 Xe dxy - + 34 0.843107 1 Xe dxx 38 -0.754788 1 Xe dyz + 35 -0.573812 1 Xe dxy 39 -0.522088 1 Xe dzz + 36 -0.481916 1 Xe dxz 37 -0.321019 1 Xe dyy + 28 0.289108 1 Xe dxx 32 -0.258823 1 Xe dyz + 29 -0.196765 1 Xe dxy 33 -0.179028 1 Xe dzz + Vector 35 Occ=0.000000D+00 E= 2.723597D-01 - MO Center= 1.4D-14, 2.1D-14, 1.4D-14, r^2= 1.9D+00 + MO Center= -7.2D-15, 5.2D-15, 7.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.574553 1 Xe dyz 35 0.661306 1 Xe dxy - 36 0.553443 1 Xe dxz 32 0.539927 1 Xe dyz - 29 0.226767 1 Xe dxy 26 -0.192820 1 Xe dyz - 30 0.189780 1 Xe dxz - + 36 1.433218 1 Xe dxz 38 -1.110628 1 Xe dyz + 30 0.491462 1 Xe dxz 32 -0.380843 1 Xe dyz + 24 -0.175512 1 Xe dxz + Vector 36 Occ=0.000000D+00 E= 2.723597D-01 - MO Center= -3.2D-15, -6.4D-16, 4.1D-15, r^2= 1.9D+00 + MO Center= -5.0D-15, 6.8D-15, -3.3D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.582885 1 Xe dxz 30 0.542784 1 Xe dxz - 37 0.424201 1 Xe dyy 34 -0.381891 1 Xe dxx - 38 -0.358163 1 Xe dyz 24 -0.193840 1 Xe dxz - + 38 1.065229 1 Xe dyz 36 0.882808 1 Xe dxz + 34 0.606846 1 Xe dxx 35 0.534088 1 Xe dxy + 32 0.365276 1 Xe dyz 39 -0.305959 1 Xe dzz + 30 0.302722 1 Xe dxz 37 -0.300886 1 Xe dyy + 28 0.208092 1 Xe dxx 29 0.183143 1 Xe dxy + Vector 37 Occ=0.000000D+00 E= 1.145795D+00 - MO Center= 8.3D-16, -1.4D-16, -1.3D-15, r^2= 2.8D+00 + MO Center= -2.6D-16, -9.3D-16, -5.7D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.858519 1 Xe s 34 -2.754657 1 Xe dxx 37 -2.754657 1 Xe dyy 39 -2.754657 1 Xe dzz 28 1.510881 1 Xe dxx 31 1.510881 1 Xe dyy 33 1.510881 1 Xe dzz 5 -1.343209 1 Xe s - 4 1.258235 1 Xe s 2 -0.154069 1 Xe s + 4 1.258234 1 Xe s 2 -0.154069 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.118609D+00 + MO Center= -4.3D-17, 4.6D-16, -3.6D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.990362 1 Xe px 10 0.609736 1 Xe px + 14 0.605018 1 Xe py 11 0.372491 1 Xe py + 15 0.256504 1 Xe pz 7 -0.178878 1 Xe px + 12 0.157921 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.118609D+00 + MO Center= -6.0D-16, -1.1D-16, -9.4D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.895212 1 Xe pz 13 -0.563161 1 Xe px + 12 0.551155 1 Xe pz 14 0.542312 1 Xe py + 10 -0.346721 1 Xe px 11 0.333885 1 Xe py + 9 -0.161692 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.300695D+00 + MO Center= -5.3D-18, 2.7D-16, -2.0D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.067085 1 Xe dzz 28 -0.542463 1 Xe dxx + 31 -0.524622 1 Xe dyy 27 -0.428378 1 Xe dzz + 22 0.217770 1 Xe dxx 25 0.210608 1 Xe dyy + 29 0.186238 1 Xe dxy 32 -0.170170 1 Xe dyz + + Vector 20 Occ=1.000000D+00 E=-2.300695D+00 + MO Center= 5.5D-16, 2.4D-16, 1.5D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.929491 1 Xe dxx 31 -0.932823 1 Xe dyy + 22 -0.373141 1 Xe dxx 25 0.374479 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.300695D+00 + MO Center= -2.1D-17, -3.5D-16, -3.2D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.844380 1 Xe dxy 23 -0.740421 1 Xe dxy + 30 0.162537 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.300695D+00 + MO Center= 2.7D-17, 1.3D-16, 3.9D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.851386 1 Xe dyz 26 -0.743233 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.300695D+00 + MO Center= 6.6D-16, 5.8D-18, -2.9D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.858363 1 Xe dxz 24 -0.746035 1 Xe dxz + 29 -0.163257 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-6.733466D-01 + MO Center= 2.7D-16, 5.3D-15, -1.6D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.694636 1 Xe s 4 0.610355 1 Xe s + 6 -0.423373 1 Xe s 3 -0.284985 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.091355D-01 + MO Center= -8.7D-17, 7.0D-15, -2.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.811527 1 Xe pz 15 0.483419 1 Xe pz + 17 0.475211 1 Xe py 14 0.283079 1 Xe py + 12 0.218553 1 Xe pz 21 0.204115 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.091355D-01 + MO Center= 2.0D-15, -2.7D-16, -3.1D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.806510 1 Xe py 14 0.480431 1 Xe py + 18 -0.478717 1 Xe pz 15 -0.285167 1 Xe pz + 11 0.217201 1 Xe py 20 0.202853 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.091355D-01 + MO Center= 1.6D-14, 5.2D-15, -7.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.936091 1 Xe px 13 0.557621 1 Xe px + 10 0.252099 1 Xe px 19 0.235445 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.614705D-01 + MO Center= -1.3D-13, -3.9D-13, -1.3D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.907043 1 Xe s 5 1.753810 1 Xe s + 34 -1.209793 1 Xe dxx 37 -1.209793 1 Xe dyy + 39 -1.209793 1 Xe dzz 4 0.724552 1 Xe s + 28 0.649650 1 Xe dxx 31 0.649650 1 Xe dyy + 33 0.649650 1 Xe dzz 3 -0.389205 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.984471D-01 + MO Center= 5.7D-15, 3.2D-14, 1.8D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.326754 1 Xe pz 18 -1.205247 1 Xe pz + 15 -0.486486 1 Xe pz 12 -0.208464 1 Xe pz + 20 0.182092 1 Xe py 17 -0.165416 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 1.984471D-01 + MO Center= 2.0D-13, 5.2D-14, -3.8D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.274693 1 Xe px 16 -1.157954 1 Xe px + 13 -0.467396 1 Xe px 20 0.405759 1 Xe py + 17 -0.368599 1 Xe py 10 -0.200285 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.984471D-01 + MO Center= -8.5D-14, 3.0D-13, -3.9D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.263210 1 Xe py 17 -1.147522 1 Xe py + 14 -0.463186 1 Xe py 19 -0.410598 1 Xe px + 16 0.372994 1 Xe px 11 -0.198480 1 Xe py + 21 -0.170903 1 Xe pz 18 0.155251 1 Xe pz + 13 0.150555 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 2.723597D-01 + MO Center= 2.6D-15, -2.0D-15, 1.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.957075 1 Xe dxz 39 0.717978 1 Xe dzz + 37 -0.674881 1 Xe dyy 35 0.640830 1 Xe dxy + 30 0.328189 1 Xe dxz 33 0.246200 1 Xe dzz + 31 -0.231422 1 Xe dyy 29 0.219746 1 Xe dxy + 38 -0.178436 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 2.723597D-01 + MO Center= -6.5D-15, 1.3D-15, 1.3D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.283570 1 Xe dxz 39 -0.634095 1 Xe dzz + 37 0.494878 1 Xe dyy 35 0.479667 1 Xe dxy + 30 0.440147 1 Xe dxz 38 -0.306215 1 Xe dyz + 33 -0.217436 1 Xe dzz 31 0.169698 1 Xe dyy + 29 0.164482 1 Xe dxy 24 -0.157186 1 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 2.723597D-01 + MO Center= -1.6D-14, -9.7D-15, 4.8D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.989832 1 Xe dxx 37 -0.625849 1 Xe dyy + 35 -0.531352 1 Xe dxy 39 -0.363983 1 Xe dzz + 28 0.339421 1 Xe dxx 31 -0.214609 1 Xe dyy + 29 -0.182205 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 2.723597D-01 + MO Center= 1.1D-14, 5.9D-15, -6.3D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.525606 1 Xe dxy 36 -0.689742 1 Xe dxz + 29 0.523143 1 Xe dxy 38 0.443671 1 Xe dyz + 34 0.307534 1 Xe dxx 30 -0.236518 1 Xe dxz + 39 -0.225056 1 Xe dzz 23 -0.186826 1 Xe dxy + 32 0.152138 1 Xe dyz + + Vector 36 Occ=0.000000D+00 E= 2.723597D-01 + MO Center= -3.1D-15, -9.9D-15, 9.2D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.726488 1 Xe dyz 32 0.592027 1 Xe dyz + 36 0.501829 1 Xe dxz 35 -0.231451 1 Xe dxy + 26 -0.211426 1 Xe dyz 30 0.172081 1 Xe dxz + + Vector 37 Occ=0.000000D+00 E= 1.145795D+00 + MO Center= 7.6D-16, 1.4D-15, -1.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.858519 1 Xe s 34 -2.754657 1 Xe dxx + 37 -2.754657 1 Xe dyy 39 -2.754657 1 Xe dzz + 28 1.510881 1 Xe dxx 31 1.510881 1 Xe dyy + 33 1.510881 1 Xe dzz 5 -1.343209 1 Xe s + 4 1.258234 1 Xe s 2 -0.154069 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 13.5s wall: 13.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 14 + overlap 1.000 1.000 0.769 0.733 0.855 1.000 0.948 0.875 0.873 0.748 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 11 10 13 15 17 16 18 19 20 + overlap 0.603 0.680 0.794 0.692 1.000 0.930 0.876 0.944 0.908 0.907 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 21 23 24 25 27 26 28 29 31 + overlap 0.681 0.729 0.827 1.000 0.940 0.940 0.999 1.000 0.742 0.875 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 35 32 34 33 36 37 38 39 + overlap 0.832 0.808 0.782 0.811 0.684 0.611 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.69E-4 2.71E-4 2.75E-4 5.50E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.2 1.2 1.2 1.2 1.2 1.2 0.24 0.0 0.0 0.0 +dft:xcrho 45 52 60 0.30 0.31 0.32 0.30 0.31 0.32 5.35E-3 0.0 0.0 0.0 +dft:tabcd 45 52 58 0.20 0.20 0.22 0.20 0.20 0.21 3.67E-3 0.0 0.0 0.0 +dft:ebf 45 52 60 4.70E-2 5.15E-2 5.40E-2 4.87E-2 4.98E-2 5.19E-2 8.65E-4 0.0 0.0 0.0 +dft:excf 45 52 58 8.20E-2 9.10E-2 0.10 8.63E-2 9.07E-2 9.63E-2 1.66E-3 0.0 0.0 0.0 +dft:diag 11 11 11 3.00E-3 3.75E-3 4.00E-3 2.79E-3 2.79E-3 2.79E-3 2.54E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.12E-5 4.36E-5 4.70E-5 9.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 1.60E-3 1.61E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.75E-3 5.00E-3 5.11E-3 5.11E-3 5.12E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.2 1.2 1.2 1.2 1.2 1.2 0.24 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.25E-3 5.00E-3 4.77E-3 4.85E-3 4.89E-3 6.43E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.50E-3 1.20E-2 1.24E-2 1.24E-2 1.24E-2 1.24E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.34D-04s + + + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.100000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F T 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 0.900000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -33421,12 +57565,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + TPSS hybrid Method XC Functional + Hartree-Fock (Exact) Exchange 0.100 + TPSS metaGGA Exchange Functional 0.900 + TPSS03 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -33438,7 +57584,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -33453,7 +57599,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -33462,18 +57608,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.10000000 Hartree-Fock Exchange - 1.00000000 TPSSH (VN Staveroverov, GE Scuseria, J Tao, JP Perdew, J.Chem.Phys. 119, 12129 (2003) doi:10.1063/1.1626543) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -33482,124 +57622,143 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 121.2 + Time prior to 1st pass: 121.2 - Time after variat. SCF: 1441.4 - Time prior to 1st pass: 1441.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.6462002784 -7.23D+03 1.20D-02 9.82D-01 1444.0 - d= 0,ls=0.0,diis 2 -7233.6494924680 -3.29D-03 2.98D-03 1.18D-03 1446.6 - d= 0,ls=0.0,diis 3 -7233.6496144152 -1.22D-04 1.17D-03 5.00D-04 1449.2 - d= 0,ls=0.0,diis 4 -7233.6496885131 -7.41D-05 2.95D-05 1.93D-07 1451.8 - d= 0,ls=0.0,diis 5 -7233.6496885384 -2.54D-08 2.98D-06 2.10D-09 1454.4 + d= 0,ls=0.0,diis 1 -7233.6461997448 -7.23D+03 6.02D-03 2.45D-01 121.4 + 6.02D-03 2.45D-01 + d= 0,ls=0.0,diis 2 -7233.6494919706 -3.29D-03 1.49D-03 2.96D-04 121.7 + 1.49D-03 2.96D-04 + d= 0,ls=0.0,diis 3 -7233.6496144504 -1.22D-04 5.84D-04 1.25D-04 121.9 + 5.84D-04 1.25D-04 + d= 0,ls=0.0,diis 4 -7233.6496885336 -7.41D-05 1.47D-05 4.81D-08 122.1 + 1.47D-05 4.81D-08 + d= 0,ls=0.0,diis 5 -7233.6496885589 -2.53D-08 1.48D-06 5.20D-10 122.4 + 1.48D-06 5.20D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7233.649688538430 - One electron energy = -9931.383182397636 - Coulomb energy = 2878.983576835689 - Exchange-Corr. energy = -181.250082976484 + Total DFT energy = -7233.649688558908 + One electron energy = -9931.383177805983 + Coulomb energy = 2878.983572115427 + Exchange-Corr. energy = -181.250082868352 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000034282 - Total iterative time = 13.0s + Total iterative time = 1.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.212817D+00 - MO Center= -1.0D-15, -2.5D-16, 2.7D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.212817D+00 + MO Center= 2.4D-16, -3.7D-16, -2.2D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.050300 1 Xe px 10 0.646275 1 Xe px - 15 -0.553880 1 Xe pz 12 -0.340816 1 Xe pz - 7 -0.189558 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-5.212817D+00 - MO Center= 5.8D-16, 8.9D-16, -5.5D-16, r^2= 1.9D-01 + 15 0.971966 1 Xe pz 12 0.598075 1 Xe pz + 14 0.531229 1 Xe py 13 -0.431670 1 Xe px + 11 0.326878 1 Xe py 10 -0.265617 1 Xe px + 9 -0.175420 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.212817D+00 + MO Center= -5.8D-17, -1.8D-17, 1.6D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.187190 1 Xe py 11 0.730507 1 Xe py - 8 -0.214263 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.353133D+00 - MO Center= 3.0D-16, 4.9D-16, 6.7D-16, r^2= 2.5D-01 + 14 1.058872 1 Xe py 11 0.651550 1 Xe py + 15 -0.528407 1 Xe pz 12 -0.325142 1 Xe pz + 8 -0.191105 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.353133D+00 + MO Center= -7.2D-16, -6.7D-17, 5.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.713758 1 Xe dyz 29 0.731652 1 Xe dxy - 26 -0.687324 1 Xe dyz 23 -0.293438 1 Xe dxy - - Vector 20 Occ=2.000000D+00 E=-2.353133D+00 - MO Center= 8.7D-17, 2.9D-16, -4.6D-17, r^2= 2.5D-01 + 33 1.064066 1 Xe dzz 28 -0.554972 1 Xe dxx + 31 -0.509094 1 Xe dyy 27 -0.426757 1 Xe dzz + 32 0.276471 1 Xe dyz 22 0.222579 1 Xe dxx + 25 0.204179 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.353133D+00 + MO Center= -4.8D-16, -2.0D-17, 1.0D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.715745 1 Xe dxy 32 -0.728690 1 Xe dyz - 23 -0.688121 1 Xe dxy 26 0.292250 1 Xe dyz - - Vector 21 Occ=2.000000D+00 E=-2.353133D+00 - MO Center= -3.7D-16, 1.7D-16, 4.0D-19, r^2= 2.5D-01 + 31 -0.932577 1 Xe dyy 28 0.911830 1 Xe dxx + 25 0.374022 1 Xe dyy 22 -0.365701 1 Xe dxx + 29 0.276397 1 Xe dxy + + Vector 21 Occ=1.000000D+00 E=-2.353133D+00 + MO Center= -8.9D-17, -1.8D-16, -1.5D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.052035 1 Xe dyy 28 -0.705464 1 Xe dxx - 25 -0.421932 1 Xe dyy 33 -0.346572 1 Xe dzz - 22 0.282935 1 Xe dxx 30 0.177203 1 Xe dxz - - Vector 22 Occ=2.000000D+00 E=-2.353133D+00 - MO Center= -1.2D-16, 4.6D-17, 2.3D-16, r^2= 2.5D-01 + 29 1.806052 1 Xe dxy 23 -0.724340 1 Xe dxy + 30 0.317472 1 Xe dxz 32 0.197860 1 Xe dyz + 31 0.158661 1 Xe dyy + + Vector 22 Occ=1.000000D+00 E=-2.353133D+00 + MO Center= 2.2D-16, -2.7D-18, -5.2D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.853375 1 Xe dxz 24 -0.743319 1 Xe dxz - - Vector 23 Occ=2.000000D+00 E=-2.353133D+00 - MO Center= -8.5D-17, 1.2D-17, 6.0D-16, r^2= 2.5D-01 + 30 1.829989 1 Xe dxz 24 -0.733940 1 Xe dxz + 29 -0.290295 1 Xe dxy 32 -0.206290 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.353133D+00 + MO Center= 5.1D-18, 4.2D-16, -1.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.018733 1 Xe dzz 28 -0.811927 1 Xe dxx - 27 -0.408575 1 Xe dzz 22 0.325633 1 Xe dxx - 31 -0.206806 1 Xe dyy - - Vector 24 Occ=2.000000D+00 E=-7.046438D-01 - MO Center= 1.3D-14, -1.4D-14, -8.2D-15, r^2= 1.2D+00 + 32 1.822578 1 Xe dyz 26 -0.730968 1 Xe dyz + 29 -0.239773 1 Xe dxy 30 0.162631 1 Xe dxz + 33 -0.158588 1 Xe dzz + + Vector 24 Occ=1.000000D+00 E=-7.046438D-01 + MO Center= -4.5D-15, -4.9D-15, -9.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.694124 1 Xe s 4 0.600445 1 Xe s 6 -0.428647 1 Xe s 3 -0.283779 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.276785D-01 - MO Center= 3.9D-15, -3.4D-15, 1.0D-14, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.276785D-01 + MO Center= 1.1D-15, 1.2D-15, -1.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.941725 1 Xe py 14 0.560486 1 Xe py - 11 0.253189 1 Xe py 20 0.235452 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-3.276785D-01 - MO Center= -1.2D-15, -5.0D-15, -7.7D-16, r^2= 1.7D+00 + 18 0.855325 1 Xe pz 15 0.509064 1 Xe pz + 16 -0.365796 1 Xe px 12 0.229960 1 Xe pz + 13 -0.217711 1 Xe px 21 0.213850 1 Xe pz + 17 -0.156028 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.276785D-01 + MO Center= 5.2D-15, -2.2D-15, 2.6D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.935480 1 Xe px 13 0.556770 1 Xe px - 10 0.251511 1 Xe px 19 0.233891 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-3.276785D-01 - MO Center= 5.2D-15, -5.0D-15, 2.6D-15, r^2= 1.7D+00 + 16 0.866131 1 Xe px 13 0.515495 1 Xe px + 18 0.343733 1 Xe pz 10 0.232865 1 Xe px + 19 0.216552 1 Xe px 15 0.204580 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.276785D-01 + MO Center= -1.7D-15, 4.1D-15, 5.7D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.936993 1 Xe pz 15 0.557670 1 Xe pz - 12 0.251917 1 Xe pz 21 0.234269 1 Xe pz - - Vector 28 Occ=0.000000D+00 E= 1.733797D-01 - MO Center= -5.0D-13, -2.6D-13, 2.8D-13, r^2= 4.2D+00 + 17 0.918689 1 Xe py 14 0.546776 1 Xe py + 11 0.246996 1 Xe py 20 0.229693 1 Xe py + 18 0.199997 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 1.733798D-01 + MO Center= -9.5D-14, 4.5D-13, -2.5D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.931586 1 Xe s 5 1.750709 1 Xe s @@ -33607,102 +57766,420 @@ set dft:direct F 39 -1.221518 1 Xe dzz 4 0.726550 1 Xe s 28 0.654016 1 Xe dxx 31 0.654016 1 Xe dyy 33 0.654016 1 Xe dzz 3 -0.389033 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.108214D-01 - MO Center= 5.1D-13, 2.1D-13, -1.6D-13, r^2= 5.0D+00 + MO Center= 1.0D-13, -6.1D-14, -3.9D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.248699 1 Xe px 16 -1.133414 1 Xe px - 13 -0.457125 1 Xe px 20 0.407346 1 Xe py - 17 -0.369738 1 Xe py 21 -0.262412 1 Xe pz - 18 0.238185 1 Xe pz 10 -0.195719 1 Xe px - + 19 1.143454 1 Xe px 16 -1.037885 1 Xe px + 21 -0.536351 1 Xe pz 18 0.486833 1 Xe pz + 20 -0.445963 1 Xe py 13 -0.418596 1 Xe px + 17 0.404789 1 Xe py 15 0.196348 1 Xe pz + 10 -0.179223 1 Xe px 14 0.163258 1 Xe py + Vector 30 Occ=0.000000D+00 E= 2.108214D-01 - MO Center= -2.5D-14, 6.7D-14, 1.3D-14, r^2= 5.0D+00 + MO Center= -1.9D-15, -4.0D-15, -1.2D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.275654 1 Xe py 17 -1.157880 1 Xe py - 14 -0.466992 1 Xe py 19 -0.392365 1 Xe px - 16 0.356141 1 Xe px 11 -0.199944 1 Xe py - + 21 0.923274 1 Xe pz 18 -0.838034 1 Xe pz + 19 0.696559 1 Xe px 20 0.675582 1 Xe py + 16 -0.632250 1 Xe px 17 -0.613210 1 Xe py + 15 -0.337993 1 Xe pz 13 -0.254997 1 Xe px + 14 -0.247318 1 Xe py + Vector 31 Occ=0.000000D+00 E= 2.108214D-01 - MO Center= -6.1D-14, -2.0D-14, -1.4D-13, r^2= 5.0D+00 + MO Center= -8.6D-15, -4.0D-13, 3.1D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.308581 1 Xe pz 18 -1.187767 1 Xe pz - 15 -0.479046 1 Xe pz 19 0.284324 1 Xe px - 16 -0.258074 1 Xe px 12 -0.205105 1 Xe pz - + 20 1.067121 1 Xe py 17 -0.968600 1 Xe py + 21 -0.808662 1 Xe pz 18 0.734003 1 Xe pz + 14 -0.390652 1 Xe py 15 0.296035 1 Xe pz + 11 -0.167259 1 Xe py + Vector 32 Occ=0.000000D+00 E= 2.891958D-01 - MO Center= 8.1D-14, 1.8D-14, -1.4D-14, r^2= 1.9D+00 + MO Center= 7.7D-15, 2.6D-14, 1.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.032632 1 Xe dyz 34 0.825281 1 Xe dxx - 39 -0.460015 1 Xe dzz 37 -0.365266 1 Xe dyy - 32 0.353668 1 Xe dyz 36 0.348167 1 Xe dxz - 28 0.282652 1 Xe dxx 35 -0.253714 1 Xe dxy - 33 -0.157551 1 Xe dzz - + 38 1.583395 1 Xe dyz 35 -0.667068 1 Xe dxy + 36 0.579051 1 Xe dxz 32 0.542300 1 Xe dyz + 29 -0.228465 1 Xe dxy 30 0.198320 1 Xe dxz + 26 -0.193478 1 Xe dyz + Vector 33 Occ=0.000000D+00 E= 2.891958D-01 - MO Center= -9.4D-15, -4.2D-15, 2.0D-15, r^2= 1.9D+00 + MO Center= -2.1D-14, 8.8D-15, -1.1D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.358145 1 Xe dyz 34 -0.616598 1 Xe dxx - 39 0.491065 1 Xe dzz 32 0.465154 1 Xe dyz - 36 0.428995 1 Xe dxz 28 -0.211180 1 Xe dxx - 33 0.168186 1 Xe dzz 26 -0.165955 1 Xe dyz - + 35 1.621705 1 Xe dxy 38 0.778556 1 Xe dyz + 29 0.555421 1 Xe dxy 32 0.266649 1 Xe dyz + 36 -0.260659 1 Xe dxz 23 -0.198160 1 Xe dxy + Vector 34 Occ=0.000000D+00 E= 2.891958D-01 - MO Center= -1.1D-14, 3.7D-15, 2.6D-15, r^2= 1.9D+00 + MO Center= 1.6D-14, -6.6D-15, -3.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.368470 1 Xe dxy 36 1.146250 1 Xe dxz - 29 0.468690 1 Xe dxy 30 0.392582 1 Xe dxz - 38 -0.249641 1 Xe dyz 23 -0.167216 1 Xe dxy - + 36 1.701679 1 Xe dxz 30 0.582811 1 Xe dxz + 35 0.477095 1 Xe dxy 38 -0.423973 1 Xe dyz + 24 -0.207932 1 Xe dxz 29 0.163401 1 Xe dxy + Vector 35 Occ=0.000000D+00 E= 2.891958D-01 - MO Center= -1.6D-15, 8.2D-15, 2.5D-16, r^2= 1.9D+00 + MO Center= 5.8D-16, -2.9D-15, -4.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.958425 1 Xe dyy 39 -0.803374 1 Xe dzz - 31 0.328253 1 Xe dyy 33 -0.275149 1 Xe dzz - 35 0.248499 1 Xe dxy 38 0.249336 1 Xe dyz - 34 -0.155051 1 Xe dxx - + 37 1.040431 1 Xe dyy 39 -0.630538 1 Xe dzz + 34 -0.409892 1 Xe dxx 31 0.356339 1 Xe dyy + 33 -0.215954 1 Xe dzz + Vector 36 Occ=0.000000D+00 E= 2.891958D-01 - MO Center= -5.1D-15, -5.0D-15, 6.4D-15, r^2= 1.9D+00 + MO Center= 4.9D-16, -6.5D-16, 4.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.296468 1 Xe dxz 35 -1.141909 1 Xe dxy - 38 -0.518446 1 Xe dyz 30 0.444030 1 Xe dxz - 29 -0.391095 1 Xe dxy 32 -0.177564 1 Xe dyz - 24 -0.158418 1 Xe dxz - + 34 0.963350 1 Xe dxx 39 -0.838766 1 Xe dzz + 28 0.329940 1 Xe dxx 33 -0.287271 1 Xe dzz + Vector 37 Occ=0.000000D+00 E= 1.167934D+00 - MO Center= 3.1D-15, 1.2D-15, -7.4D-16, r^2= 2.8D+00 + MO Center= -5.6D-16, -2.9D-15, 8.5D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.845416 1 Xe s 34 -2.754832 1 Xe dxx 37 -2.754832 1 Xe dyy 39 -2.754832 1 Xe dzz 28 1.527449 1 Xe dxx 31 1.527449 1 Xe dyy 33 1.527449 1 Xe dzz 5 -1.366000 1 Xe s - 4 1.290309 1 Xe s 2 -0.153399 1 Xe s + 4 1.290308 1 Xe s 2 -0.153399 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.212817D+00 + MO Center= 1.9D-16, -2.7D-16, -3.3D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.928343 1 Xe px 14 0.704938 1 Xe py + 10 0.571232 1 Xe px 11 0.433765 1 Xe py + 15 -0.233462 1 Xe pz 7 -0.167547 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.212817D+00 + MO Center= -4.3D-16, 4.3D-16, 3.8D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.880641 1 Xe pz 13 0.611490 1 Xe px + 12 0.541880 1 Xe pz 14 -0.513628 1 Xe py + 10 0.376265 1 Xe px 11 -0.316048 1 Xe py + 9 -0.158938 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.353133D+00 + MO Center= 5.3D-18, -7.5D-17, -3.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.957437 1 Xe dyy 33 -0.887912 1 Xe dzz + 25 -0.383992 1 Xe dyy 27 0.356108 1 Xe dzz + 29 -0.243945 1 Xe dxy + + Vector 20 Occ=1.000000D+00 E=-2.353133D+00 + MO Center= -4.9D-16, 3.2D-17, -2.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.100933 1 Xe dxy 28 -0.856913 1 Xe dxx + 31 0.453617 1 Xe dyy 23 -0.441543 1 Xe dxy + 33 0.403296 1 Xe dzz 22 0.343676 1 Xe dxx + 30 -0.242253 1 Xe dxz 25 -0.181929 1 Xe dyy + 27 -0.161747 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.353133D+00 + MO Center= -2.4D-16, -2.4D-16, -2.3D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.480956 1 Xe dxy 28 0.635145 1 Xe dxx + 23 -0.593956 1 Xe dxy 33 -0.451899 1 Xe dzz + 22 -0.254733 1 Xe dxx 31 -0.183246 1 Xe dyy + 27 0.181240 1 Xe dzz + + Vector 22 Occ=1.000000D+00 E=-2.353133D+00 + MO Center= -9.7D-17, 4.9D-17, 3.3D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.759763 1 Xe dxz 24 -0.705775 1 Xe dxz + 32 -0.564403 1 Xe dyz 26 0.226361 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.353133D+00 + MO Center= 6.4D-17, 1.9D-16, 6.0D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.775189 1 Xe dyz 26 -0.711962 1 Xe dyz + 30 0.569730 1 Xe dxz 24 -0.228497 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-7.046438D-01 + MO Center= -2.3D-15, -2.1D-15, -4.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.694124 1 Xe s 4 0.600445 1 Xe s + 6 -0.428647 1 Xe s 3 -0.283779 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.276785D-01 + MO Center= -1.0D-14, 8.6D-15, -4.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.620476 1 Xe py 16 0.601727 1 Xe px + 18 -0.377711 1 Xe pz 14 0.369289 1 Xe py + 13 0.358130 1 Xe px 15 -0.224802 1 Xe pz + 11 0.166820 1 Xe py 10 0.161779 1 Xe px + 20 0.155133 1 Xe py 19 0.150445 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.276785D-01 + MO Center= -7.2D-15, 2.3D-16, 5.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.843787 1 Xe pz 15 0.502197 1 Xe pz + 16 0.403455 1 Xe px 13 0.240125 1 Xe px + 12 0.226858 1 Xe pz 21 0.210966 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.276785D-01 + MO Center= 6.2D-15, -8.3D-16, -3.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.699830 1 Xe py 16 -0.604053 1 Xe px + 14 0.416518 1 Xe py 13 -0.359514 1 Xe px + 11 0.188154 1 Xe py 18 0.187321 1 Xe pz + 20 0.174973 1 Xe py 10 -0.162404 1 Xe px + 19 -0.151027 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.733798D-01 + MO Center= 2.7D-13, 8.6D-14, 2.1D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.931586 1 Xe s 5 1.750709 1 Xe s + 34 -1.221518 1 Xe dxx 37 -1.221518 1 Xe dyy + 39 -1.221518 1 Xe dzz 4 0.726550 1 Xe s + 28 0.654016 1 Xe dxx 31 0.654016 1 Xe dyy + 33 0.654016 1 Xe dzz 3 -0.389033 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.108214D-01 + MO Center= -2.9D-13, -4.0D-14, -1.7D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.223277 1 Xe px 16 -1.110340 1 Xe px + 21 0.513296 1 Xe pz 18 -0.465907 1 Xe pz + 13 -0.447818 1 Xe px 10 -0.191734 1 Xe px + 15 -0.187908 1 Xe pz 20 0.184825 1 Xe py + 17 -0.167761 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 2.108214D-01 + MO Center= 4.7D-15, -1.4D-14, -1.5D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.258293 1 Xe py 17 -1.142123 1 Xe py + 14 -0.460637 1 Xe py 21 -0.459056 1 Xe pz + 18 0.416674 1 Xe pz 11 -0.197223 1 Xe py + 15 0.168051 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 2.108214D-01 + MO Center= 4.8D-14, -2.7D-14, -8.1D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.148841 1 Xe pz 18 -1.042775 1 Xe pz + 19 -0.545552 1 Xe px 16 0.495185 1 Xe px + 15 -0.420568 1 Xe pz 20 0.420212 1 Xe py + 17 -0.381417 1 Xe py 13 0.199716 1 Xe px + 12 -0.180067 1 Xe pz 14 -0.153832 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.891958D-01 + MO Center= 5.0D-15, 7.5D-15, 3.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.462365 1 Xe dxy 38 1.072604 1 Xe dyz + 29 0.500848 1 Xe dxy 32 0.367358 1 Xe dyz + 23 -0.178689 1 Xe dxy + + Vector 33 Occ=0.000000D+00 E= 2.891958D-01 + MO Center= -3.7D-15, 1.8D-15, 3.8D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.216534 1 Xe dyz 36 -1.086451 1 Xe dxz + 35 -0.802059 1 Xe dxy 32 0.416653 1 Xe dyz + 30 -0.372101 1 Xe dxz 29 -0.274699 1 Xe dxy + + Vector 34 Occ=0.000000D+00 E= 2.891958D-01 + MO Center= 6.7D-15, -1.3D-14, 4.2D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.441783 1 Xe dxz 38 0.813695 1 Xe dyz + 35 -0.712678 1 Xe dxy 30 0.493799 1 Xe dxz + 32 0.278684 1 Xe dyz 29 -0.244087 1 Xe dxy + 24 -0.176175 1 Xe dxz + + Vector 35 Occ=0.000000D+00 E= 2.891958D-01 + MO Center= 3.4D-16, -2.0D-15, 8.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.001464 1 Xe dyy 39 -0.772259 1 Xe dzz + 31 0.342993 1 Xe dyy 33 -0.264493 1 Xe dzz + 34 -0.229204 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 2.891958D-01 + MO Center= -2.5D-14, -3.8D-15, -5.2D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.015114 1 Xe dxx 39 -0.705548 1 Xe dzz + 28 0.347668 1 Xe dxx 37 -0.309566 1 Xe dyy + 33 -0.241644 1 Xe dzz 36 -0.174145 1 Xe dxz + + Vector 37 Occ=0.000000D+00 E= 1.167934D+00 + MO Center= -2.0D-15, -1.6D-15, -5.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.845416 1 Xe s 34 -2.754832 1 Xe dxx + 37 -2.754832 1 Xe dyy 39 -2.754832 1 Xe dzz + 28 1.527449 1 Xe dxx 31 1.527449 1 Xe dyy + 33 1.527449 1 Xe dzz 5 -1.366000 1 Xe s + 4 1.290308 1 Xe s 2 -0.153399 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.9s wall: 14.9s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 7 9 12 + overlap 1.000 1.000 0.669 0.895 0.743 1.000 0.841 0.802 0.770 0.632 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 12 11 10 15 18 16 17 19 20 + overlap 0.872 0.676 0.652 0.898 1.000 0.712 0.958 0.690 0.800 0.598 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 31 29 + overlap 0.722 0.944 0.951 1.000 0.719 0.699 0.713 1.000 0.796 0.809 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 34 32 33 35 36 37 38 39 + overlap 0.955 0.778 0.961 0.832 0.982 0.967 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.57E-4 2.59E-4 2.62E-4 5.24E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.2 1.2 1.2 1.2 1.2 1.2 0.24 0.0 0.0 0.0 +dft:xcrho 45 52 60 0.30 0.31 0.32 0.30 0.31 0.32 5.33E-3 0.0 0.0 0.0 +dft:tabcd 45 52 58 0.19 0.20 0.21 0.20 0.20 0.21 3.65E-3 0.0 0.0 0.0 +dft:ebf 45 52 60 4.50E-2 4.90E-2 5.20E-2 4.84E-2 4.98E-2 5.18E-2 8.63E-4 0.0 0.0 0.0 +dft:excf 45 52 58 8.70E-2 9.17E-2 9.80E-2 8.61E-2 9.07E-2 9.64E-2 1.66E-3 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.75E-3 3.00E-3 2.82E-3 2.82E-3 2.83E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.08E-5 4.27E-5 4.60E-5 9.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 9.99E-4 1.00E-3 1.60E-3 1.60E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 5.10E-3 5.10E-3 5.11E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.2 1.2 1.2 1.2 1.2 1.2 0.24 0.0 0.0 0.0 +dft:dgemm 76 76 76 6.00E-3 6.75E-3 7.00E-3 4.77E-3 4.86E-3 4.89E-3 6.44E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.00E-3 1.20E-2 1.23E-2 1.23E-2 1.24E-2 1.24E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.67D-04s + + + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F T F 0.000000 1.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -33720,12 +58197,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -33737,7 +58215,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -33752,7 +58230,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -33761,17 +58239,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 KT1 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -33780,125 +58253,134 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 122.6 + Time prior to 1st pass: 122.6 - Time after variat. SCF: 1456.3 - Time prior to 1st pass: 1456.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7242.1461479997 -7.24D+03 1.40D-02 1.22D+00 1458.6 - d= 0,ls=0.0,diis 2 -7242.1489959175 -2.85D-03 3.00D-03 1.07D-03 1460.8 - d= 0,ls=0.0,diis 3 -7242.1490512504 -5.53D-05 1.36D-03 5.96D-04 1463.0 - d= 0,ls=0.0,diis 4 -7242.1491418402 -9.06D-05 4.66D-05 3.78D-07 1465.3 - d= 0,ls=0.0,diis 5 -7242.1491419237 -8.35D-08 6.37D-06 1.04D-08 1467.5 + d= 0,ls=0.0,diis 1 -7242.1461474052 -7.24D+03 6.98D-03 3.05D-01 122.8 + 6.98D-03 3.05D-01 + d= 0,ls=0.0,diis 2 -7242.1489952753 -2.85D-03 1.50D-03 2.68D-04 122.9 + 1.50D-03 2.68D-04 + d= 0,ls=0.0,diis 3 -7242.1490512620 -5.60D-05 6.78D-04 1.49D-04 123.1 + 6.78D-04 1.49D-04 + d= 0,ls=0.0,diis 4 -7242.1491418384 -9.06D-05 2.33D-05 9.46D-08 123.3 + 2.33D-05 9.46D-08 + d= 0,ls=0.0,diis 5 -7242.1491419220 -8.37D-08 3.20D-06 2.62D-09 123.5 + 3.20D-06 2.62D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7242.149141923665 - One electron energy = -9931.506273083232 - Coulomb energy = 2879.130551406240 - Exchange-Corr. energy = -189.773420246673 + Total DFT energy = -7242.149141922011 + One electron energy = -9931.506264704185 + Coulomb energy = 2879.130542785660 + Exchange-Corr. energy = -189.773420003486 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000038368 - Total iterative time = 11.2s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.129008D+00 - MO Center= 2.3D-16, 1.3D-15, 6.1D-17, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.129008D+00 + MO Center= -1.2D-16, 2.2D-16, 2.1D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.181285 1 Xe py 11 0.725676 1 Xe py - 8 -0.212625 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-5.129008D+00 - MO Center= 3.9D-16, 7.6D-17, 8.6D-17, r^2= 1.9D-01 + 13 1.140094 1 Xe px 10 0.700372 1 Xe px + 14 0.315245 1 Xe py 7 -0.205211 1 Xe px + 11 0.193658 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.129008D+00 + MO Center= -7.6D-17, -5.8D-16, 5.8D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.185822 1 Xe px 10 0.728463 1 Xe px - 7 -0.213442 1 Xe px - - Vector 19 Occ=2.000000D+00 E=-2.319619D+00 - MO Center= 1.8D-18, 1.3D-16, 2.4D-16, r^2= 2.5D-01 + 15 1.174784 1 Xe pz 12 0.721683 1 Xe pz + 9 -0.211455 1 Xe pz 14 0.170358 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.319619D+00 + MO Center= -1.1D-17, 2.4D-16, -1.3D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.868037 1 Xe dyz 26 -0.747304 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.319619D+00 - MO Center= 1.0D-17, -7.1D-17, -7.6D-18, r^2= 2.5D-01 + 33 1.069292 1 Xe dzz 28 -0.652072 1 Xe dxx + 27 -0.427768 1 Xe dzz 31 -0.417220 1 Xe dyy + 22 0.260860 1 Xe dxx 25 0.166908 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.319619D+00 + MO Center= 6.2D-17, -7.1D-17, 5.5D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.835371 1 Xe dxy 23 -0.734236 1 Xe dxy - 30 0.343971 1 Xe dxz - - Vector 21 Occ=2.000000D+00 E=-2.319619D+00 - MO Center= 2.3D-16, -2.9D-16, -7.7D-17, r^2= 2.5D-01 + 31 0.954065 1 Xe dyy 28 -0.828471 1 Xe dxx + 29 -0.491284 1 Xe dxy 25 -0.381671 1 Xe dyy + 22 0.331428 1 Xe dxx 23 0.196537 1 Xe dxy + + Vector 21 Occ=1.000000D+00 E=-2.319619D+00 + MO Center= -3.5D-16, -2.5D-16, -1.4D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.051435 1 Xe dyy 28 -0.702944 1 Xe dxx - 25 -0.420624 1 Xe dyy 33 -0.348491 1 Xe dzz - 22 0.281211 1 Xe dxx 30 0.217889 1 Xe dxz - - Vector 22 Occ=2.000000D+00 E=-2.319619D+00 - MO Center= -4.3D-16, -3.5D-16, 2.0D-16, r^2= 2.5D-01 + 29 1.798717 1 Xe dxy 23 -0.719572 1 Xe dxy + 31 0.262791 1 Xe dyy 28 -0.221865 1 Xe dxx + + Vector 22 Occ=1.000000D+00 E=-2.319619D+00 + MO Center= -8.3D-18, 1.4D-16, -3.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.016120 1 Xe dzz 28 -0.796158 1 Xe dxx - 27 -0.406496 1 Xe dzz 22 0.318501 1 Xe dxx - 30 0.239361 1 Xe dxz 31 -0.219962 1 Xe dyy - - Vector 23 Occ=2.000000D+00 E=-2.319619D+00 - MO Center= -6.0D-17, 4.1D-17, -3.2D-16, r^2= 2.5D-01 + 32 1.861398 1 Xe dyz 26 -0.744648 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.319619D+00 + MO Center= -9.7D-17, 2.2D-17, -1.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.807377 1 Xe dxz 24 -0.723037 1 Xe dxz - 29 -0.343526 1 Xe dxy 28 0.187138 1 Xe dxx - - Vector 24 Occ=2.000000D+00 E=-6.656100D-01 - MO Center= 2.4D-15, 5.8D-16, 7.7D-16, r^2= 1.2D+00 + 30 1.859935 1 Xe dxz 24 -0.744063 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-6.656100D-01 + MO Center= 4.6D-15, 2.6D-15, 9.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.687646 1 Xe s 4 0.627238 1 Xe s 6 -0.442284 1 Xe s 3 -0.281997 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.075433D-01 - MO Center= 7.0D-14, 2.3D-14, -1.4D-14, r^2= 1.8D+00 + + Vector 25 Occ=1.000000D+00 E=-3.075433D-01 + MO Center= 6.0D-15, 2.3D-15, -2.0D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.887053 1 Xe py 14 0.527625 1 Xe py - 18 -0.279275 1 Xe pz 11 0.237884 1 Xe py - 20 0.237702 1 Xe py 15 -0.166115 1 Xe pz - - Vector 26 Occ=2.000000D+00 E=-3.075433D-01 - MO Center= 5.6D-15, -2.7D-15, 1.7D-16, r^2= 1.8D+00 + 18 0.829717 1 Xe pz 15 0.493522 1 Xe pz + 16 -0.415361 1 Xe px 13 -0.247059 1 Xe px + 12 0.222509 1 Xe pz 21 0.222338 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.075433D-01 + MO Center= -4.5D-15, 1.6D-15, -1.1D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.885993 1 Xe pz 15 0.526995 1 Xe pz - 17 0.281170 1 Xe py 12 0.237600 1 Xe pz - 21 0.237418 1 Xe pz 14 0.167242 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-3.075433D-01 - MO Center= -8.6D-17, -4.4D-15, -4.1D-16, r^2= 1.8D+00 + 16 0.821940 1 Xe px 13 0.488896 1 Xe px + 18 0.421691 1 Xe pz 15 0.250825 1 Xe pz + 10 0.220423 1 Xe px 19 0.220254 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.075433D-01 + MO Center= -5.4D-16, 3.2D-14, 1.9D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.928671 1 Xe px 13 0.552380 1 Xe px - 10 0.249045 1 Xe px 19 0.248855 1 Xe px - - Vector 28 Occ=0.000000D+00 E= 1.392345D-01 - MO Center= -3.8D-16, -8.7D-14, 4.5D-13, r^2= 4.2D+00 + 17 0.920814 1 Xe py 14 0.547706 1 Xe py + 11 0.246938 1 Xe py 20 0.246749 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.392346D-01 + MO Center= 1.4D-13, -2.6D-13, 3.6D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.902691 1 Xe s 5 1.756483 1 Xe s @@ -33906,76 +58388,70 @@ set dft:direct F 39 -1.207810 1 Xe dzz 4 0.719946 1 Xe s 28 0.647068 1 Xe dxx 31 0.647068 1 Xe dyy 33 0.647068 1 Xe dzz 3 -0.387440 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 1.828774D-01 - MO Center= 1.2D-13, 2.1D-13, -4.0D-13, r^2= 5.0D+00 + MO Center= -9.0D-15, 2.8D-13, 2.0D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.219953 1 Xe pz 18 1.118046 1 Xe pz - 15 0.451051 1 Xe pz 20 0.397647 1 Xe py - 19 0.375535 1 Xe px 17 -0.364430 1 Xe py - 16 -0.344165 1 Xe px 12 0.192836 1 Xe pz - + 20 -1.330174 1 Xe py 17 1.219060 1 Xe py + 14 0.491803 1 Xe py 11 0.210258 1 Xe py + Vector 30 Occ=0.000000D+00 E= 1.828774D-01 - MO Center= -2.6D-14, -4.0D-14, -6.0D-15, r^2= 5.0D+00 + MO Center= 2.9D-15, 3.4D-15, -5.5D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.275340 1 Xe py 17 1.168807 1 Xe py - 14 0.471530 1 Xe py 21 -0.363363 1 Xe pz - 18 0.333010 1 Xe pz 11 0.201591 1 Xe py - 19 0.170023 1 Xe px 16 -0.155820 1 Xe px - + 21 -1.330867 1 Xe pz 18 1.219695 1 Xe pz + 15 0.492059 1 Xe pz 12 0.210368 1 Xe pz + Vector 31 Occ=0.000000D+00 E= 1.828774D-01 - MO Center= -1.3D-13, 2.2D-14, -3.1D-14, r^2= 5.0D+00 + MO Center= -1.4D-13, 1.4D-15, -5.5D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.271810 1 Xe px 16 1.165571 1 Xe px - 13 0.470224 1 Xe px 21 -0.408799 1 Xe pz - 18 0.374651 1 Xe pz 10 0.201033 1 Xe px - 15 0.151145 1 Xe pz - + 19 -1.334231 1 Xe px 16 1.222778 1 Xe px + 13 0.493303 1 Xe px 10 0.210899 1 Xe px + Vector 32 Occ=0.000000D+00 E= 2.619256D-01 - MO Center= -5.4D-14, -1.1D-13, 1.8D-14, r^2= 1.9D+00 + MO Center= -2.3D-16, -1.4D-15, 1.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.739146 1 Xe dxy 29 0.589061 1 Xe dxy - 36 0.371297 1 Xe dxz 38 -0.315351 1 Xe dyz - 23 -0.209463 1 Xe dxy - + 36 1.610340 1 Xe dxz 35 -0.750739 1 Xe dxy + 30 0.545434 1 Xe dxz 38 0.360966 1 Xe dyz + 29 -0.254281 1 Xe dxy 24 -0.193950 1 Xe dxz + Vector 33 Occ=0.000000D+00 E= 2.619256D-01 - MO Center= -7.7D-17, -1.9D-15, 2.9D-15, r^2= 1.9D+00 + MO Center= -3.9D-15, -8.5D-15, -8.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.741090 1 Xe dyz 32 0.589719 1 Xe dyz - 36 0.439449 1 Xe dxz 35 0.221771 1 Xe dxy - 26 -0.209697 1 Xe dyz - + 34 0.990280 1 Xe dxx 39 -0.786913 1 Xe dzz + 28 0.335415 1 Xe dxx 33 -0.266533 1 Xe dzz + 37 -0.203367 1 Xe dyy + Vector 34 Occ=0.000000D+00 E= 2.619256D-01 - MO Center= 3.9D-15, 1.2D-15, -4.1D-15, r^2= 1.9D+00 + MO Center= 5.1D-15, -4.9D-14, 4.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.719744 1 Xe dxz 30 0.582490 1 Xe dxz - 35 -0.432169 1 Xe dxy 38 -0.387848 1 Xe dyz - 24 -0.207126 1 Xe dxz - + 37 1.023172 1 Xe dyy 39 -0.682198 1 Xe dzz + 31 0.346556 1 Xe dyy 34 -0.340974 1 Xe dxx + 33 -0.231065 1 Xe dzz 36 0.178688 1 Xe dxz + Vector 35 Occ=0.000000D+00 E= 2.619256D-01 - MO Center= 1.6D-14, -2.7D-15, 7.8D-15, r^2= 1.9D+00 + MO Center= -2.6D-15, -5.7D-15, -3.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.030235 1 Xe dxx 37 -0.651101 1 Xe dyy - 39 -0.379134 1 Xe dzz 28 0.348948 1 Xe dxx - 31 -0.220533 1 Xe dyy 35 0.186481 1 Xe dxy - + 35 1.603893 1 Xe dxy 36 0.791752 1 Xe dxz + 29 0.543250 1 Xe dxy 30 0.268172 1 Xe dxz + 38 -0.235958 1 Xe dyz 23 -0.193173 1 Xe dxy + Vector 36 Occ=0.000000D+00 E= 2.619256D-01 - MO Center= -9.5D-16, -9.0D-15, -2.0D-14, r^2= 1.9D+00 + MO Center= 5.0D-16, 2.2D-16, 3.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.972131 1 Xe dzz 37 -0.814948 1 Xe dyy - 33 0.329268 1 Xe dzz 31 -0.276029 1 Xe dyy - 34 -0.157183 1 Xe dxx - + 38 1.764859 1 Xe dyz 32 0.597770 1 Xe dyz + 35 0.367515 1 Xe dxy 36 -0.228275 1 Xe dxz + 26 -0.212560 1 Xe dyz + Vector 37 Occ=0.000000D+00 E= 1.119967D+00 - MO Center= 9.6D-17, 8.1D-16, -2.7D-15, r^2= 2.8D+00 + MO Center= -8.0D-16, 1.5D-15, 9.8D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.856625 1 Xe s 34 -2.753377 1 Xe dxx @@ -33983,22 +58459,334 @@ set dft:direct F 28 1.504475 1 Xe dxx 31 1.504475 1 Xe dyy 33 1.504475 1 Xe dzz 5 -1.334902 1 Xe s 4 1.250167 1 Xe s 2 -0.153597 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.129008D+00 + MO Center= 3.6D-16, 8.8D-17, 5.3D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.106425 1 Xe py 11 0.679689 1 Xe py + 15 -0.432792 1 Xe pz 12 -0.265869 1 Xe pz + 8 -0.199151 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.129008D+00 + MO Center= 2.0D-16, -1.6D-16, 4.4D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.128594 1 Xe px 10 0.693308 1 Xe px + 15 0.318412 1 Xe pz 14 0.207225 1 Xe py + 7 -0.203141 1 Xe px 12 0.195604 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.319619D+00 + MO Center= -1.3D-16, -8.5D-17, 2.0D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.968728 1 Xe dzz 28 -0.875114 1 Xe dxx + 27 -0.387537 1 Xe dzz 22 0.350087 1 Xe dxx + 32 -0.240674 1 Xe dyz + + Vector 20 Occ=1.000000D+00 E=-2.319619D+00 + MO Center= -4.8D-16, 8.9D-16, 1.7D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.051848 1 Xe dyy 28 -0.589259 1 Xe dxx + 33 -0.462589 1 Xe dzz 25 -0.420789 1 Xe dyy + 29 0.253204 1 Xe dxy 30 0.241869 1 Xe dxz + 22 0.235732 1 Xe dxx 27 0.185058 1 Xe dzz + 32 -0.179083 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.319619D+00 + MO Center= -3.7D-16, 4.8D-17, -4.0D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.837862 1 Xe dxy 23 -0.735232 1 Xe dxy + 32 0.234163 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.319619D+00 + MO Center= 1.3D-16, 6.5D-17, -5.9D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.731441 1 Xe dyz 26 -0.692659 1 Xe dyz + 30 -0.567926 1 Xe dxz 24 0.227197 1 Xe dxz + 28 -0.208577 1 Xe dxx 29 -0.179495 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.319619D+00 + MO Center= -3.1D-16, -1.4D-16, 3.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.761228 1 Xe dxz 24 -0.704575 1 Xe dxz + 32 0.589209 1 Xe dyz 26 -0.235712 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-6.656100D-01 + MO Center= 5.9D-15, 9.9D-16, 8.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.687646 1 Xe s 4 0.627238 1 Xe s + 6 -0.442284 1 Xe s 3 -0.281997 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.075433D-01 + MO Center= 6.1D-15, 3.0D-15, 4.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.816733 1 Xe pz 15 0.485798 1 Xe pz + 17 0.431417 1 Xe py 14 0.256610 1 Xe py + 12 0.219026 1 Xe pz 21 0.218859 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.075433D-01 + MO Center= -1.3D-14, 1.6D-14, 5.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.886127 1 Xe px 13 0.527074 1 Xe px + 17 0.283949 1 Xe py 10 0.237636 1 Xe px + 19 0.237454 1 Xe px 14 0.168895 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.075433D-01 + MO Center= 5.6D-15, 7.8D-15, 2.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.774415 1 Xe py 14 0.460628 1 Xe py + 18 -0.445865 1 Xe pz 15 -0.265203 1 Xe pz + 16 -0.260677 1 Xe px 11 0.207678 1 Xe py + 20 0.207519 1 Xe py 13 -0.155053 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.392346D-01 + MO Center= -3.4D-13, 4.4D-13, -1.5D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.902691 1 Xe s 5 1.756483 1 Xe s + 34 -1.207810 1 Xe dxx 37 -1.207810 1 Xe dyy + 39 -1.207810 1 Xe dzz 4 0.719946 1 Xe s + 28 0.647068 1 Xe dxx 31 0.647068 1 Xe dyy + 33 0.647068 1 Xe dzz 3 -0.387440 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.828774D-01 + MO Center= -5.4D-14, -1.5D-13, -1.0D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.106478 1 Xe py 17 1.014050 1 Xe py + 21 -0.657859 1 Xe pz 18 0.602906 1 Xe pz + 14 0.409097 1 Xe py 19 -0.361055 1 Xe px + 16 0.330895 1 Xe px 15 0.243229 1 Xe pz + 11 0.174899 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 1.828774D-01 + MO Center= -3.7D-14, -1.1D-14, 4.5D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.049965 1 Xe pz 18 0.962258 1 Xe pz + 19 0.732537 1 Xe px 16 -0.671345 1 Xe px + 15 0.388202 1 Xe pz 20 0.385225 1 Xe py + 17 -0.353045 1 Xe py 13 -0.270840 1 Xe px + 12 0.165966 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 1.828774D-01 + MO Center= 4.2D-13, -2.5D-13, 2.0D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.058519 1 Xe px 16 0.970098 1 Xe px + 20 0.644004 1 Xe py 17 -0.590208 1 Xe py + 21 -0.502225 1 Xe pz 18 0.460272 1 Xe pz + 13 0.391365 1 Xe px 14 -0.238107 1 Xe py + 15 0.185687 1 Xe pz 10 0.167318 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 2.619256D-01 + MO Center= 1.3D-14, -3.8D-14, 8.3D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.908194 1 Xe dxx 37 -0.879809 1 Xe dyy + 35 -0.320261 1 Xe dxy 28 0.307612 1 Xe dxx + 31 -0.297998 1 Xe dyy + + Vector 33 Occ=0.000000D+00 E= 2.619256D-01 + MO Center= 3.5D-15, -6.2D-15, -9.8D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.048858 1 Xe dzz 37 -0.552263 1 Xe dyy + 34 -0.496594 1 Xe dxx 33 0.355256 1 Xe dzz + 31 -0.187056 1 Xe dyy 28 -0.168200 1 Xe dxx + + Vector 34 Occ=0.000000D+00 E= 2.619256D-01 + MO Center= 4.6D-17, -5.9D-16, 1.5D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.812996 1 Xe dyz 32 0.614075 1 Xe dyz + 26 -0.218357 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 2.619256D-01 + MO Center= -1.6D-14, -7.2D-15, -2.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.741632 1 Xe dxy 29 0.589903 1 Xe dxy + 36 0.424099 1 Xe dxz 23 -0.209762 1 Xe dxy + 34 0.161261 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 2.619256D-01 + MO Center= 2.3D-16, 1.1D-15, -5.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.762317 1 Xe dxz 30 0.596909 1 Xe dxz + 35 -0.408353 1 Xe dxy 24 -0.212254 1 Xe dxz + + Vector 37 Occ=0.000000D+00 E= 1.119967D+00 + MO Center= 2.4D-15, -2.3D-15, 1.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.856625 1 Xe s 34 -2.753377 1 Xe dxx + 37 -2.753377 1 Xe dyy 39 -2.753377 1 Xe dzz + 28 1.504475 1 Xe dxx 31 1.504475 1 Xe dyy + 33 1.504475 1 Xe dzz 5 -1.334902 1 Xe s + 4 1.250167 1 Xe s 2 -0.153597 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 13.1s wall: 13.1s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 9 7 8 13 + overlap 1.000 1.000 0.944 0.986 0.932 1.000 0.875 0.887 0.792 0.766 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 14 12 14 15 17 18 16 19 20 + overlap 0.662 0.672 0.838 0.689 1.000 0.947 0.923 0.902 0.939 0.866 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 0.922 0.948 0.961 1.000 0.800 0.866 0.856 1.000 0.852 0.827 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 36 33 32 35 34 37 38 39 + overlap 0.782 0.961 0.728 0.729 0.948 0.980 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.55E-4 2.57E-4 2.59E-4 5.18E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.91 0.91 0.91 0.91 0.91 0.91 0.18 0.0 0.0 0.0 +dft:xcrho 40 52 60 0.13 0.14 0.15 0.14 0.14 0.14 2.41E-3 0.0 0.0 0.0 +dft:tabcd 40 52 60 0.19 0.19 0.20 0.19 0.20 0.20 3.37E-3 0.0 0.0 0.0 +dft:ebf 40 52 60 4.30E-2 4.75E-2 5.00E-2 4.82E-2 4.95E-2 5.09E-2 8.49E-4 0.0 0.0 0.0 +dft:excf 40 52 60 1.00E-2 1.30E-2 1.60E-2 1.30E-2 1.37E-2 1.43E-2 2.38E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 2.79E-3 2.80E-3 2.80E-3 2.54E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.89E-5 4.09E-5 4.39E-5 8.77E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.60E-3 1.60E-3 1.60E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 2.75E-3 4.00E-3 5.11E-3 5.11E-3 5.12E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.91 0.91 0.91 0.92 0.92 0.92 0.18 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 2.50E-3 4.00E-3 4.76E-3 4.85E-3 4.88E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 9.75E-3 1.20E-2 1.19E-2 1.19E-2 1.19E-2 1.19E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.00D-04s + + + Task times cpu: 1.1s wall: 1.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.071730 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 0.576727 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F T T 0.000000 1.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -34016,12 +58804,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + KT2 Method XC Functional + Slater Exchange Functional 1.072 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 0.577 local + Grid Information ---------------- Grid used for XC integration: medium @@ -34033,7 +58823,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -34048,7 +58838,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -34057,17 +58847,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 KT2 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -34076,129 +58861,143 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 123.7 + Time prior to 1st pass: 123.7 - Time after variat. SCF: 1469.3 - Time prior to 1st pass: 1469.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7252.1806516761 -7.25D+03 2.74D-02 2.89D+00 1471.6 - d= 0,ls=0.0,diis 2 -7252.1856250908 -4.97D-03 1.03D-02 1.35D-02 1473.8 - d= 0,ls=0.0,diis 3 -7252.1864065902 -7.81D-04 4.33D-03 5.65D-03 1476.1 - d= 0,ls=0.0,diis 4 -7252.1872635988 -8.57D-04 2.12D-04 1.08D-05 1478.3 - d= 0,ls=0.0,diis 5 -7252.1872659267 -2.33D-06 2.18D-06 2.05D-09 1480.5 - d= 0,ls=0.0,diis 6 -7252.1872659270 -3.32D-10 1.12D-07 3.09D-12 1482.8 + d= 0,ls=0.0,diis 1 -7252.1806511632 -7.25D+03 1.37D-02 7.23D-01 123.9 + 1.37D-02 7.23D-01 + d= 0,ls=0.0,diis 2 -7252.1856245618 -4.97D-03 5.14D-03 3.37D-03 124.1 + 5.14D-03 3.37D-03 + d= 0,ls=0.0,diis 3 -7252.1864066314 -7.82D-04 2.17D-03 1.41D-03 124.3 + 2.17D-03 1.41D-03 + d= 0,ls=0.0,diis 4 -7252.1872635954 -8.57D-04 1.06D-04 2.71D-06 124.4 + 1.06D-04 2.71D-06 + d= 0,ls=0.0,diis 5 -7252.1872659239 -2.33D-06 1.09D-06 5.15D-10 124.6 + 1.09D-06 5.15D-10 + d= 0,ls=0.0,diis 6 -7252.1872659242 -3.19D-10 5.63D-08 7.87D-13 124.8 + 5.63D-08 7.87D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7252.187265927017 - One electron energy = -9933.989547552719 - Coulomb energy = 2881.715477351092 - Exchange-Corr. energy = -199.913195725389 + Total DFT energy = -7252.187265924241 + One electron energy = -9933.989546816241 + Coulomb energy = 2881.715476579972 + Exchange-Corr. energy = -199.913195687972 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000034306 - Total iterative time = 13.4s + Total iterative time = 1.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.182848D+00 - MO Center= 5.5D-16, -1.6D-16, 1.3D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.182848D+00 + MO Center= -6.2D-17, -3.9D-16, -1.4D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.899439 1 Xe py 13 0.752542 1 Xe px - 11 0.550646 1 Xe py 10 0.460714 1 Xe px - 15 0.221908 1 Xe pz 8 -0.160923 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-5.182848D+00 - MO Center= 2.4D-16, 6.1D-16, 3.8D-16, r^2= 1.9D-01 + 13 0.972076 1 Xe px 10 0.595115 1 Xe px + 15 -0.592591 1 Xe pz 12 -0.362790 1 Xe pz + 14 -0.358410 1 Xe py 11 -0.219422 1 Xe py + 7 -0.173919 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.182848D+00 + MO Center= 9.4D-17, 1.4D-16, -2.5D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.862794 1 Xe px 14 -0.784578 1 Xe py - 10 0.528211 1 Xe px 11 -0.480327 1 Xe py - 15 0.254122 1 Xe pz 12 0.155576 1 Xe pz - 7 -0.154367 1 Xe px - - Vector 19 Occ=2.000000D+00 E=-2.362183D+00 - MO Center= -6.5D-17, 2.1D-16, 3.2D-17, r^2= 2.5D-01 + 14 0.788981 1 Xe py 13 0.659963 1 Xe px + 15 0.605402 1 Xe pz 11 0.483022 1 Xe py + 10 0.404036 1 Xe px 12 0.370634 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.362183D+00 + MO Center= -3.3D-16, 2.2D-16, 1.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.632342 1 Xe dxy 32 -0.913896 1 Xe dyz - 23 -0.649883 1 Xe dxy 26 0.363849 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.362183D+00 - MO Center= -1.0D-17, -5.5D-17, -1.5D-17, r^2= 2.5D-01 + 31 0.987834 1 Xe dyy 28 -0.838916 1 Xe dxx + 25 -0.393286 1 Xe dyy 22 0.333997 1 Xe dxx + 29 0.223207 1 Xe dxy 32 0.208203 1 Xe dyz + + Vector 20 Occ=1.000000D+00 E=-2.362183D+00 + MO Center= -1.6D-16, 1.6D-16, 7.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.632124 1 Xe dyz 29 0.913555 1 Xe dxy - 26 -0.649796 1 Xe dyz 23 -0.363713 1 Xe dxy - - Vector 21 Occ=2.000000D+00 E=-2.362183D+00 - MO Center= 1.2D-16, -3.3D-19, -1.7D-16, r^2= 2.5D-01 + 33 1.068049 1 Xe dzz 28 -0.654046 1 Xe dxx + 27 -0.425221 1 Xe dzz 31 -0.414003 1 Xe dyy + 22 0.260395 1 Xe dxx 25 0.164827 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.362183D+00 + MO Center= 2.2D-16, 1.6D-16, 2.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.870425 1 Xe dxz 24 -0.744671 1 Xe dxz - - Vector 22 Occ=2.000000D+00 E=-2.362183D+00 - MO Center= -9.1D-17, -3.3D-16, 4.9D-17, r^2= 2.5D-01 + 29 1.844253 1 Xe dxy 23 -0.734251 1 Xe dxy + 28 0.155113 1 Xe dxx + + Vector 22 Occ=1.000000D+00 E=-2.362183D+00 + MO Center= -7.4D-17, -1.5D-16, 5.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.015189 1 Xe dyy 33 -0.826817 1 Xe dzz - 25 -0.404176 1 Xe dyy 27 0.329180 1 Xe dzz - 28 -0.188372 1 Xe dxx - - Vector 23 Occ=2.000000D+00 E=-2.362183D+00 - MO Center= -1.0D-16, 5.2D-17, -1.2D-16, r^2= 2.5D-01 + 30 1.565350 1 Xe dxz 32 0.998548 1 Xe dyz + 24 -0.623212 1 Xe dxz 26 -0.397551 1 Xe dyz + 29 -0.166462 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.362183D+00 + MO Center= 1.1D-16, -2.0D-16, 8.4D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.063623 1 Xe dxx 33 -0.694948 1 Xe dzz - 22 -0.423459 1 Xe dxx 31 -0.368674 1 Xe dyy - 27 0.276679 1 Xe dzz - - Vector 24 Occ=2.000000D+00 E=-6.677231D-01 - MO Center= -5.9D-16, 4.0D-16, -1.1D-16, r^2= 1.2D+00 + 32 1.562354 1 Xe dyz 30 -1.017242 1 Xe dxz + 26 -0.622019 1 Xe dyz 24 0.404994 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-6.677231D-01 + MO Center= -9.4D-15, -7.5D-15, -8.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.686866 1 Xe s 4 0.663300 1 Xe s - 6 -0.427176 1 Xe s 3 -0.280313 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.068720D-01 - MO Center= -4.5D-16, -1.1D-14, -1.6D-15, r^2= 1.7D+00 + 6 -0.427177 1 Xe s 3 -0.280313 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.068720D-01 + MO Center= -5.3D-15, -4.1D-15, 1.3D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.923181 1 Xe px 13 0.543397 1 Xe px - 10 0.243817 1 Xe px 19 0.230847 1 Xe px - 18 0.174894 1 Xe pz - - Vector 26 Occ=2.000000D+00 E=-3.068720D-01 - MO Center= -1.6D-15, 1.1D-15, 2.2D-15, r^2= 1.7D+00 + 18 0.808172 1 Xe pz 15 0.475701 1 Xe pz + 16 -0.469563 1 Xe px 13 -0.276391 1 Xe px + 12 0.213442 1 Xe pz 21 0.202088 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.068720D-01 + MO Center= 8.2D-16, -8.6D-15, -9.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.917574 1 Xe pz 15 0.540096 1 Xe pz - 12 0.242336 1 Xe pz 21 0.229445 1 Xe pz - 16 -0.184298 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-3.068720D-01 - MO Center= 8.2D-15, -2.4D-15, 1.0D-15, r^2= 1.7D+00 + 17 0.867248 1 Xe py 14 0.510474 1 Xe py + 16 0.363144 1 Xe px 11 0.229044 1 Xe py + 20 0.216861 1 Xe py 13 0.213751 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.068720D-01 + MO Center= 3.4D-15, -2.3D-15, 1.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.932262 1 Xe py 14 0.548742 1 Xe py - 11 0.246215 1 Xe py 20 0.233118 1 Xe py - + 16 0.732996 1 Xe px 18 0.480469 1 Xe pz + 13 0.431451 1 Xe px 17 -0.348587 1 Xe py + 15 0.282811 1 Xe pz 14 -0.205183 1 Xe py + 10 0.193588 1 Xe px 19 0.183290 1 Xe px + Vector 28 Occ=0.000000D+00 E= 1.444902D-01 - MO Center= 3.9D-14, 1.4D-14, 1.3D-13, r^2= 4.2D+00 + MO Center= -9.8D-14, -8.4D-14, -4.6D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.885603 1 Xe s 5 1.747790 1 Xe s @@ -34206,102 +59005,407 @@ set dft:direct F 39 -1.199729 1 Xe dzz 4 0.735693 1 Xe s 28 0.654810 1 Xe dxx 31 0.654810 1 Xe dyy 33 0.654810 1 Xe dzz 3 -0.384203 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 1.864271D-01 - MO Center= -3.5D-14, -2.9D-15, 2.1D-15, r^2= 5.0D+00 + MO Center= -7.3D-15, 1.0D-15, 2.0D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.337042 1 Xe px 16 -1.213585 1 Xe px - 13 -0.485320 1 Xe px 10 -0.206478 1 Xe px - + 21 1.326147 1 Xe pz 18 -1.203697 1 Xe pz + 15 -0.481366 1 Xe pz 12 -0.204796 1 Xe pz + 19 -0.178559 1 Xe px 16 0.162071 1 Xe px + Vector 30 Occ=0.000000D+00 E= 1.864271D-01 - MO Center= -1.1D-14, 3.3D-14, -1.3D-13, r^2= 5.0D+00 + MO Center= 6.9D-14, 3.2D-14, 2.7D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.286675 1 Xe pz 18 -1.167869 1 Xe pz - 15 -0.467038 1 Xe pz 20 -0.365438 1 Xe py - 17 0.331695 1 Xe py 12 -0.198700 1 Xe pz - + 19 1.259684 1 Xe px 16 -1.143371 1 Xe px + 13 -0.457241 1 Xe px 20 0.414563 1 Xe py + 17 -0.376284 1 Xe py 10 -0.194532 1 Xe px + 21 0.187995 1 Xe pz 18 -0.170636 1 Xe pz + 14 -0.150478 1 Xe py + Vector 31 Occ=0.000000D+00 E= 1.864271D-01 - MO Center= -1.6D-14, -4.1D-14, -8.7D-15, r^2= 5.0D+00 + MO Center= -1.7D-14, 5.0D-14, 1.8D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.287407 1 Xe py 17 -1.168534 1 Xe py - 14 -0.467304 1 Xe py 21 0.367686 1 Xe pz - 18 -0.333735 1 Xe pz 11 -0.198813 1 Xe py - + 20 1.272276 1 Xe py 17 -1.154800 1 Xe py + 14 -0.461812 1 Xe py 19 -0.418713 1 Xe px + 16 0.380051 1 Xe px 11 -0.196477 1 Xe py + 13 0.151985 1 Xe px + Vector 32 Occ=0.000000D+00 E= 2.643971D-01 - MO Center= 2.5D-15, 1.2D-14, 6.6D-15, r^2= 1.9D+00 + MO Center= 2.6D-14, 2.0D-15, -1.1D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.917327 1 Xe dyy 39 -0.774098 1 Xe dzz - 35 0.534889 1 Xe dxy 31 0.306468 1 Xe dyy - 36 0.285626 1 Xe dxz 33 -0.258617 1 Xe dzz - 29 0.178700 1 Xe dxy - + 39 1.044332 1 Xe dzz 37 -0.603388 1 Xe dyy + 34 -0.440944 1 Xe dxx 33 0.348899 1 Xe dzz + 31 -0.201585 1 Xe dyy + Vector 33 Occ=0.000000D+00 E= 2.643971D-01 - MO Center= 1.3D-15, -1.1D-15, -9.5D-15, r^2= 1.9D+00 + MO Center= 3.1D-15, -5.0D-16, 4.8D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.502370 1 Xe dyz 36 0.776399 1 Xe dxz - 32 0.501924 1 Xe dyz 34 -0.325741 1 Xe dxx - 39 0.281475 1 Xe dzz 35 -0.264946 1 Xe dxy - 30 0.259386 1 Xe dxz 26 -0.177469 1 Xe dyz - + 36 1.790815 1 Xe dxz 30 0.598291 1 Xe dxz + 38 -0.304222 1 Xe dyz 24 -0.211542 1 Xe dxz + Vector 34 Occ=0.000000D+00 E= 2.643971D-01 - MO Center= -5.1D-15, -5.1D-15, 9.0D-15, r^2= 1.9D+00 + MO Center= 2.0D-15, -5.5D-16, -1.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.844246 1 Xe dxx 38 0.805892 1 Xe dyz - 39 -0.600538 1 Xe dzz 36 -0.510423 1 Xe dxz - 35 -0.359335 1 Xe dxy 28 0.282053 1 Xe dxx - 32 0.269239 1 Xe dyz 37 -0.243708 1 Xe dyy - 33 -0.200633 1 Xe dzz 30 -0.170526 1 Xe dxz - + 35 1.683980 1 Xe dxy 29 0.562598 1 Xe dxy + 34 -0.326549 1 Xe dxx 37 0.311829 1 Xe dyy + 38 -0.240201 1 Xe dyz 23 -0.198922 1 Xe dxy + Vector 35 Occ=0.000000D+00 E= 2.643971D-01 - MO Center= -5.8D-16, 4.6D-16, -2.5D-15, r^2= 1.9D+00 + MO Center= 8.4D-16, 1.1D-15, 3.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.473720 1 Xe dxz 38 -0.590598 1 Xe dyz - 35 -0.554731 1 Xe dxy 30 0.492353 1 Xe dxz - 34 0.396442 1 Xe dxx 39 -0.232916 1 Xe dzz - 32 -0.197312 1 Xe dyz 29 -0.185329 1 Xe dxy - 24 -0.174084 1 Xe dxz 37 -0.163526 1 Xe dyy - + 38 1.766840 1 Xe dyz 32 0.590281 1 Xe dyz + 35 0.292995 1 Xe dxy 36 0.293912 1 Xe dxz + 26 -0.208709 1 Xe dyz + Vector 36 Occ=0.000000D+00 E= 2.643971D-01 - MO Center= 2.1D-14, 4.7D-15, 5.9D-15, r^2= 1.9D+00 + MO Center= 3.2D-14, 2.2D-14, 1.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.584786 1 Xe dxy 29 0.529459 1 Xe dxy - 36 0.433517 1 Xe dxz 37 -0.414709 1 Xe dyy - 34 0.324077 1 Xe dxx 23 -0.187204 1 Xe dxy - 38 0.186456 1 Xe dyz - + 34 0.892655 1 Xe dxx 37 -0.799062 1 Xe dyy + 35 0.616626 1 Xe dxy 28 0.298226 1 Xe dxx + 31 -0.266957 1 Xe dyy 29 0.206008 1 Xe dxy + 38 -0.171033 1 Xe dyz + Vector 37 Occ=0.000000D+00 E= 1.119773D+00 - MO Center= -1.9D-15, -2.4D-15, 8.1D-16, r^2= 2.8D+00 + MO Center= -1.5D-15, 1.7D-16, -2.0D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.862350 1 Xe s 34 -2.749407 1 Xe dxx + 6 5.862349 1 Xe s 34 -2.749407 1 Xe dxx 37 -2.749407 1 Xe dyy 39 -2.749407 1 Xe dzz 28 1.475348 1 Xe dxx 31 1.475348 1 Xe dyy 33 1.475348 1 Xe dzz 5 -1.300941 1 Xe s 4 1.199612 1 Xe s 2 -0.153772 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.182848D+00 + MO Center= -4.3D-16, -1.3D-16, 5.2D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.089922 1 Xe px 10 0.667261 1 Xe px + 15 -0.484262 1 Xe pz 12 -0.296470 1 Xe pz + 7 -0.195004 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.182848D+00 + MO Center= 2.5D-16, -1.2D-15, -7.8D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.946128 1 Xe pz 14 -0.611309 1 Xe py + 12 0.579229 1 Xe pz 13 0.394585 1 Xe px + 11 -0.374250 1 Xe py 10 0.241569 1 Xe px + 9 -0.169277 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.362183D+00 + MO Center= -8.6D-16, 2.3D-16, 4.6D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.061496 1 Xe dzz 28 -0.672964 1 Xe dxx + 27 -0.422613 1 Xe dzz 31 -0.388532 1 Xe dyy + 22 0.267927 1 Xe dxx 30 -0.182813 1 Xe dxz + 25 0.154686 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.362183D+00 + MO Center= -8.0D-17, 2.6D-15, -2.3D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.760700 1 Xe dyz 26 -0.700986 1 Xe dyz + 31 -0.335391 1 Xe dyy 28 0.250604 1 Xe dxx + 29 0.182663 1 Xe dxy + + Vector 21 Occ=1.000000D+00 E=-2.362183D+00 + MO Center= 6.4D-16, 7.0D-16, 2.2D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.948659 1 Xe dyy 28 -0.792929 1 Xe dxx + 32 0.589134 1 Xe dyz 25 -0.377689 1 Xe dyy + 22 0.315688 1 Xe dxx 26 -0.234552 1 Xe dyz + 30 -0.204513 1 Xe dxz 33 -0.155730 1 Xe dzz + + Vector 22 Occ=1.000000D+00 E=-2.362183D+00 + MO Center= 1.9D-16, 2.2D-16, -4.9D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.834888 1 Xe dxy 23 -0.730522 1 Xe dxy + 30 -0.287934 1 Xe dxz 32 -0.209614 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.362183D+00 + MO Center= -7.7D-16, -1.8D-17, 1.7D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.827631 1 Xe dxz 24 -0.727633 1 Xe dxz + 29 0.305519 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-6.677231D-01 + MO Center= -1.1D-14, -7.8D-15, -1.1D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.686866 1 Xe s 4 0.663300 1 Xe s + 6 -0.427177 1 Xe s 3 -0.280313 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.068720D-01 + MO Center= -1.0D-14, -3.0D-16, 5.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.854917 1 Xe pz 15 0.503216 1 Xe pz + 17 -0.318917 1 Xe py 16 -0.238863 1 Xe px + 12 0.225788 1 Xe pz 21 0.213777 1 Xe pz + 14 -0.187719 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.068720D-01 + MO Center= -8.6D-16, 9.5D-16, -1.7D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.884298 1 Xe py 14 0.520510 1 Xe py + 18 0.283926 1 Xe pz 11 0.233548 1 Xe py + 20 0.221124 1 Xe py 15 0.167123 1 Xe pz + 16 -0.164464 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.068720D-01 + MO Center= 1.1D-14, -3.4D-15, -2.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.897520 1 Xe px 13 0.528292 1 Xe px + 18 0.279552 1 Xe pz 10 0.237039 1 Xe px + 19 0.224430 1 Xe px 15 0.164548 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 1.444902D-01 + MO Center= -9.3D-14, -3.0D-14, -9.8D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.885603 1 Xe s 5 1.747790 1 Xe s + 34 -1.199729 1 Xe dxx 37 -1.199729 1 Xe dyy + 39 -1.199729 1 Xe dzz 4 0.735693 1 Xe s + 28 0.654810 1 Xe dxx 31 0.654810 1 Xe dyy + 33 0.654810 1 Xe dzz 3 -0.384203 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.864271D-01 + MO Center= -8.0D-15, 1.1D-15, 8.8D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.324834 1 Xe pz 18 -1.202505 1 Xe pz + 15 -0.480889 1 Xe pz 12 -0.204593 1 Xe pz + 19 -0.196341 1 Xe px 16 0.178212 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 1.864271D-01 + MO Center= 2.6D-14, -2.2D-14, 5.8D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.061728 1 Xe py 17 -0.963693 1 Xe py + 19 -0.805696 1 Xe px 16 0.731302 1 Xe px + 14 -0.385387 1 Xe py 13 0.292452 1 Xe px + 11 -0.163962 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 1.864271D-01 + MO Center= 9.1D-14, 7.0D-14, 1.0D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.051814 1 Xe px 16 -0.954694 1 Xe px + 20 0.816376 1 Xe py 17 -0.740995 1 Xe py + 13 -0.381788 1 Xe px 14 -0.296328 1 Xe py + 10 -0.162431 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 2.643971D-01 + MO Center= -2.4D-15, -1.3D-14, -2.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.964951 1 Xe dyy 34 -0.831694 1 Xe dxx + 31 0.322379 1 Xe dyy 28 -0.277859 1 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 2.643971D-01 + MO Center= -7.0D-15, 1.2D-15, -1.8D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.039298 1 Xe dzz 34 -0.634491 1 Xe dxx + 37 -0.404807 1 Xe dyy 33 0.347217 1 Xe dzz + 28 -0.211976 1 Xe dxx + + Vector 34 Occ=0.000000D+00 E= 2.643971D-01 + MO Center= 8.3D-15, 1.6D-15, 5.1D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.813372 1 Xe dxy 29 0.605827 1 Xe dxy + 23 -0.214206 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 2.643971D-01 + MO Center= -4.9D-17, 3.2D-15, 4.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.813395 1 Xe dyz 32 0.605834 1 Xe dyz + 26 -0.214209 1 Xe dyz + + Vector 36 Occ=0.000000D+00 E= 2.643971D-01 + MO Center= 2.5D-15, -3.6D-16, 4.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.812835 1 Xe dxz 30 0.605647 1 Xe dxz + 24 -0.214143 1 Xe dxz + + Vector 37 Occ=0.000000D+00 E= 1.119773D+00 + MO Center= -5.2D-15, -4.0D-15, -2.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.862349 1 Xe s 34 -2.749407 1 Xe dxx + 37 -2.749407 1 Xe dyy 39 -2.749407 1 Xe dzz + 28 1.475348 1 Xe dxx 31 1.475348 1 Xe dyy + 33 1.475348 1 Xe dzz 5 -1.300941 1 Xe s + 4 1.199612 1 Xe s 2 -0.153772 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 15.3s wall: 15.3s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 4 3 6 7 9 8 13 + overlap 1.000 1.000 0.697 0.712 0.936 1.000 0.778 0.860 0.768 0.777 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 10 11 14 15 18 17 16 21 19 + overlap 0.807 0.902 0.787 0.839 1.000 0.969 0.957 0.930 0.965 0.988 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 23 20 24 25 26 27 28 29 31 + overlap 0.957 0.812 0.818 1.000 0.857 0.819 0.860 1.000 0.998 0.942 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 33 36 34 35 32 37 38 39 + overlap 0.941 0.973 0.988 0.920 0.973 0.915 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.07E-4 3.09E-4 3.12E-4 5.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.18 0.0 0.0 0.0 +dft:xcrho 48 61 78 0.16 0.17 0.17 0.17 0.17 0.17 2.20E-3 0.0 0.0 0.0 +dft:tabcd 48 61 78 0.23 0.23 0.25 0.23 0.24 0.25 3.18E-3 0.0 0.0 0.0 +dft:ebf 48 61 78 5.90E-2 6.02E-2 6.20E-2 5.78E-2 5.96E-2 6.38E-2 8.18E-4 0.0 0.0 0.0 +dft:excf 48 61 78 1.40E-2 1.70E-2 2.00E-2 1.54E-2 1.65E-2 1.79E-2 2.29E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 4.25E-3 5.00E-3 3.29E-3 3.30E-3 3.30E-3 2.54E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 5.01E-5 5.19E-5 5.72E-5 9.54E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.92E-3 1.92E-3 1.92E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 6.75E-3 7.00E-3 6.18E-3 6.19E-3 6.19E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.18 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.25E-3 5.00E-3 5.72E-3 5.82E-3 5.86E-3 6.44E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.25E-3 1.20E-2 1.21E-2 1.21E-2 1.21E-2 1.21E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.58D-04s + + + Task times cpu: 1.3s wall: 1.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F T T F 0.000000 0.720000 + 29 F F F F T 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 T T F F F 1.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -34319,12 +59423,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + M05 metaGGA Exchange Functional 0.720 + M05 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -34336,7 +59442,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -34351,7 +59457,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -34360,18 +59466,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 M05 (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -34380,232 +59480,547 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 125.0 + Time prior to 1st pass: 125.0 - Time after variat. SCF: 1484.6 - Time prior to 1st pass: 1484.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.8927631152 -7.23D+03 9.57D-03 7.94D-01 1487.2 - d= 0,ls=0.0,diis 2 -7233.8941893651 -1.43D-03 1.55D-03 4.51D-04 1489.7 - d= 0,ls=0.0,diis 3 -7233.8942264242 -3.71D-05 5.77D-04 1.13D-04 1492.2 - d= 0,ls=0.0,diis 4 -7233.8942417351 -1.53D-05 1.89D-05 9.97D-08 1494.7 - d= 0,ls=0.0,diis 5 -7233.8942417500 -1.49D-08 9.76D-07 5.33D-11 1497.2 + d= 0,ls=0.0,diis 1 -7233.8927629451 -7.23D+03 4.79D-03 1.98D-01 125.3 + 4.79D-03 1.98D-01 + d= 0,ls=0.0,diis 2 -7233.8941891957 -1.43D-03 7.74D-04 1.13D-04 125.5 + 7.74D-04 1.13D-04 + d= 0,ls=0.0,diis 3 -7233.8942264205 -3.72D-05 2.88D-04 2.82D-05 125.7 + 2.88D-04 2.82D-05 + d= 0,ls=0.0,diis 4 -7233.8942417291 -1.53D-05 9.43D-06 2.49D-08 125.9 + 9.43D-06 2.49D-08 + d= 0,ls=0.0,diis 5 -7233.8942417441 -1.49D-08 4.89D-07 1.36D-11 126.2 + 4.89D-07 1.36D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7233.894241750036 - One electron energy = -9931.358531016600 - Coulomb energy = 2878.972397589464 - Exchange-Corr. energy = -181.508108322900 + Total DFT energy = -7233.894241744061 + One electron energy = -9931.358529682529 + Coulomb energy = 2878.972396216815 + Exchange-Corr. energy = -181.508108278346 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000036767 - Total iterative time = 12.6s + Total iterative time = 1.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.353056D+00 - MO Center= 4.7D-16, -1.5D-16, -4.0D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.353056D+00 + MO Center= -4.2D-16, -4.9D-17, 4.9D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.049799 1 Xe py 11 0.643847 1 Xe py - 13 0.564068 1 Xe px 10 0.345945 1 Xe px - 8 -0.188628 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-5.353056D+00 - MO Center= 5.5D-16, 3.4D-16, -7.3D-17, r^2= 1.9D-01 + 13 1.040678 1 Xe px 10 0.638253 1 Xe px + 14 0.580691 1 Xe py 11 0.356141 1 Xe py + 7 -0.186989 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.353056D+00 + MO Center= 1.9D-16, -2.9D-16, -8.3D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.049607 1 Xe px 10 0.643729 1 Xe px - 14 -0.564000 1 Xe py 11 -0.345904 1 Xe py - 7 -0.188593 1 Xe px - - Vector 19 Occ=2.000000D+00 E=-2.441793D+00 - MO Center= 6.5D-16, 2.3D-15, 1.7D-15, r^2= 2.5D-01 + 15 1.183100 1 Xe pz 12 0.725601 1 Xe pz + 9 -0.212579 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.441793D+00 + MO Center= 2.5D-16, -8.7D-17, 3.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.772591 1 Xe dyz 26 -0.707359 1 Xe dyz - 30 0.576602 1 Xe dxz 24 -0.230096 1 Xe dxz - - Vector 20 Occ=2.000000D+00 E=-2.441793D+00 - MO Center= -6.6D-16, 2.4D-16, 3.7D-16, r^2= 2.5D-01 + 33 1.076680 1 Xe dzz 28 -0.586659 1 Xe dxx + 31 -0.490020 1 Xe dyy 27 -0.429653 1 Xe dzz + 22 0.234109 1 Xe dxx 25 0.195545 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.441793D+00 + MO Center= -2.7D-16, -1.5D-16, -3.4D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.764212 1 Xe dxz 24 -0.704016 1 Xe dxz - 32 -0.563240 1 Xe dyz 29 0.249762 1 Xe dxy - 26 0.224763 1 Xe dyz - - Vector 21 Occ=2.000000D+00 E=-2.441793D+00 - MO Center= -1.5D-16, 1.6D-16, -1.8D-17, r^2= 2.5D-01 + 31 -0.943980 1 Xe dyy 28 0.895891 1 Xe dxx + 25 0.376699 1 Xe dyy 22 -0.357509 1 Xe dxx + 32 -0.285508 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.441793D+00 + MO Center= 6.3D-17, 3.5D-16, 9.5D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.851137 1 Xe dxy 23 -0.738704 1 Xe dxy - 30 -0.219205 1 Xe dxz - - Vector 22 Occ=2.000000D+00 E=-2.441793D+00 - MO Center= -4.3D-16, -7.6D-16, 1.5D-18, r^2= 2.5D-01 + 29 1.854054 1 Xe dxy 23 -0.739868 1 Xe dxy + 32 0.229453 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.441793D+00 + MO Center= -2.6D-16, -1.9D-17, 7.5D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.039663 1 Xe dyy 28 -0.763378 1 Xe dxx - 25 -0.414882 1 Xe dyy 22 0.304629 1 Xe dxx - 33 -0.276285 1 Xe dzz - - Vector 23 Occ=2.000000D+00 E=-2.441793D+00 - MO Center= -6.2D-16, -2.5D-17, 3.7D-16, r^2= 2.5D-01 + 30 1.861021 1 Xe dxz 24 -0.742648 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.441793D+00 + MO Center= -1.1D-17, 5.6D-17, -3.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.041990 1 Xe dzz 28 -0.762149 1 Xe dxx - 27 -0.415810 1 Xe dzz 22 0.304139 1 Xe dxx - 31 -0.279841 1 Xe dyy - - Vector 24 Occ=2.000000D+00 E=-7.375068D-01 - MO Center= 5.9D-15, -1.2D-15, -3.3D-16, r^2= 1.2D+00 + 32 1.828585 1 Xe dyz 26 -0.729704 1 Xe dyz + 29 -0.219662 1 Xe dxy 31 -0.162918 1 Xe dyy + + Vector 24 Occ=1.000000D+00 E=-7.375068D-01 + MO Center= 3.7D-15, -3.1D-15, 2.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.693097 1 Xe s 4 0.552698 1 Xe s 6 -0.416684 1 Xe s 3 -0.277880 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.481441D-01 - MO Center= 1.7D-14, -1.8D-14, 1.9D-14, r^2= 1.8D+00 + + Vector 25 Occ=1.000000D+00 E=-3.481441D-01 + MO Center= 2.4D-15, -4.8D-15, 3.0D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.833904 1 Xe pz 15 0.494242 1 Xe pz - 17 -0.413226 1 Xe py 14 -0.244912 1 Xe py - 12 0.222317 1 Xe pz 21 0.217639 1 Xe pz - - Vector 26 Occ=2.000000D+00 E=-3.481441D-01 - MO Center= 2.5D-15, -7.0D-16, -1.1D-15, r^2= 1.8D+00 + 16 0.721886 1 Xe px 17 -0.535856 1 Xe py + 13 0.427851 1 Xe px 14 -0.317594 1 Xe py + 18 0.259143 1 Xe pz 10 0.192453 1 Xe px + 19 0.188404 1 Xe px 15 0.153590 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.481441D-01 + MO Center= 2.0D-14, 9.5D-15, -4.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.826035 1 Xe py 14 0.489578 1 Xe py - 18 0.384847 1 Xe pz 15 0.228092 1 Xe pz - 11 0.220219 1 Xe py 20 0.215585 1 Xe py - 16 0.212076 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-3.481441D-01 - MO Center= -8.4D-16, -4.2D-16, 2.9D-15, r^2= 1.8D+00 + 17 0.766961 1 Xe py 16 0.507101 1 Xe px + 14 0.454566 1 Xe py 13 0.300551 1 Xe px + 11 0.204470 1 Xe py 20 0.200168 1 Xe py + 18 0.173310 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.481441D-01 + MO Center= -9.0D-16, -1.9D-15, 1.7D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.906187 1 Xe px 13 0.537083 1 Xe px - 10 0.241588 1 Xe px 19 0.236504 1 Xe px - 18 -0.178646 1 Xe pz - + 18 0.882171 1 Xe pz 15 0.522849 1 Xe pz + 16 -0.311683 1 Xe px 12 0.235185 1 Xe pz + 21 0.230236 1 Xe pz 13 -0.184729 1 Xe px + Vector 28 Occ=0.000000D+00 E= 1.893318D-01 - MO Center= -2.7D-13, 2.5D-13, 3.0D-14, r^2= 4.3D+00 + MO Center= -4.6D-13, 1.2D-12, 2.6D-13, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.089864 1 Xe s 5 1.724009 1 Xe s + 6 5.089863 1 Xe s 5 1.724009 1 Xe s 34 -1.296615 1 Xe dxx 37 -1.296615 1 Xe dyy - 39 -1.296615 1 Xe dzz 4 0.740183 1 Xe s - 28 0.684245 1 Xe dxx 31 0.684245 1 Xe dyy - 33 0.684245 1 Xe dzz 3 -0.386574 1 Xe s - + 39 -1.296615 1 Xe dzz 4 0.740182 1 Xe s + 28 0.684244 1 Xe dxx 31 0.684244 1 Xe dyy + 33 0.684244 1 Xe dzz 3 -0.386574 1 Xe s + Vector 29 Occ=0.000000D+00 E= 2.234086D-01 - MO Center= -3.6D-14, -2.3D-13, -5.7D-14, r^2= 5.0D+00 + MO Center= 8.7D-13, -8.4D-13, -1.4D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.310858 1 Xe py 17 1.196897 1 Xe py - 14 0.481281 1 Xe py 21 -0.220373 1 Xe pz - 11 0.205258 1 Xe py 18 0.201214 1 Xe pz - 19 -0.152002 1 Xe px - + 19 -0.956368 1 Xe px 20 0.921149 1 Xe py + 16 0.873225 1 Xe px 17 -0.841068 1 Xe py + 13 0.351130 1 Xe px 14 -0.338199 1 Xe py + 21 0.163898 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 2.234086D-01 - MO Center= 1.7D-15, -2.1D-15, 1.7D-15, r^2= 5.0D+00 + MO Center= -3.1D-14, -4.9D-14, 1.2D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.319530 1 Xe pz 18 1.204815 1 Xe pz - 15 0.484464 1 Xe pz 20 0.216885 1 Xe py - 12 0.206616 1 Xe pz 17 -0.198030 1 Xe py - + 21 -1.213002 1 Xe pz 18 1.107547 1 Xe pz + 20 0.495873 1 Xe py 17 -0.452763 1 Xe py + 15 0.445353 1 Xe pz 19 0.269733 1 Xe px + 16 -0.246283 1 Xe px 12 0.189936 1 Xe pz + 14 -0.182059 1 Xe py + Vector 31 Occ=0.000000D+00 E= 2.234086D-01 - MO Center= 2.8D-13, -3.6D-14, 2.6D-15, r^2= 5.0D+00 + MO Center= -3.9D-13, -3.8D-13, -2.2D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.328569 1 Xe px 16 1.213067 1 Xe px - 13 0.487783 1 Xe px 10 0.208032 1 Xe px - 20 0.156939 1 Xe py - - Vector 32 Occ=0.000000D+00 E= 3.179641D-01 - MO Center= -9.6D-15, 3.1D-14, 6.5D-15, r^2= 1.9D+00 + 19 -0.895892 1 Xe px 20 -0.834034 1 Xe py + 16 0.818006 1 Xe px 17 0.761526 1 Xe py + 21 -0.540169 1 Xe pz 18 0.493209 1 Xe pz + 13 0.328926 1 Xe px 14 0.306215 1 Xe py + 15 0.198323 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 3.179642D-01 + MO Center= -1.0D-14, 2.9D-14, -1.4D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.705408 1 Xe dyz 36 -0.599640 1 Xe dxz - 32 0.575293 1 Xe dyz 26 -0.204057 1 Xe dyz - 30 -0.202279 1 Xe dxz 35 0.184629 1 Xe dxy - - Vector 33 Occ=0.000000D+00 E= 3.179641D-01 - MO Center= -5.7D-16, 1.3D-15, -2.7D-16, r^2= 1.9D+00 + 35 1.651294 1 Xe dxy 36 -0.734540 1 Xe dxz + 29 0.557039 1 Xe dxy 30 -0.247786 1 Xe dxz + 23 -0.197582 1 Xe dxy 38 0.195152 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 3.179642D-01 + MO Center= 3.1D-16, 1.0D-15, -4.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.778584 1 Xe dxy 29 0.599978 1 Xe dxy - 38 -0.276494 1 Xe dyz 36 -0.244558 1 Xe dxz - 23 -0.212813 1 Xe dxy - - Vector 34 Occ=0.000000D+00 E= 3.179641D-01 - MO Center= 6.0D-15, -3.2D-15, 8.6D-16, r^2= 1.9D+00 + 38 1.698057 1 Xe dyz 32 0.572813 1 Xe dyz + 36 -0.494236 1 Xe dxz 35 -0.420552 1 Xe dxy + 26 -0.203178 1 Xe dyz 30 -0.166723 1 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.179642D-01 + MO Center= 1.2D-15, -3.5D-16, 5.9D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.954872 1 Xe dxx 37 -0.853049 1 Xe dyy - 28 0.322111 1 Xe dxx 31 -0.287763 1 Xe dyy - - Vector 35 Occ=0.000000D+00 E= 3.179641D-01 - MO Center= 4.0D-15, 4.2D-15, -2.9D-15, r^2= 1.9D+00 + 36 1.587661 1 Xe dxz 35 0.633107 1 Xe dxy + 38 0.618907 1 Xe dyz 30 0.535573 1 Xe dxz + 29 0.213569 1 Xe dxy 32 0.208779 1 Xe dyz + 24 -0.189968 1 Xe dxz + + Vector 35 Occ=0.000000D+00 E= 3.179642D-01 + MO Center= -3.8D-16, 3.8D-15, -3.1D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.984970 1 Xe dxz 39 -0.853064 1 Xe dzz - 37 0.490262 1 Xe dyy 34 0.362802 1 Xe dxx - 30 0.332265 1 Xe dxz 38 0.294654 1 Xe dyz - 33 -0.287768 1 Xe dzz 35 0.219445 1 Xe dxy - 31 0.165382 1 Xe dyy - - Vector 36 Occ=0.000000D+00 E= 3.179641D-01 - MO Center= -3.0D-15, 4.0D-16, -3.7D-15, r^2= 1.9D+00 + 37 1.046103 1 Xe dyy 34 -0.596437 1 Xe dxx + 39 -0.449666 1 Xe dzz 31 0.352887 1 Xe dyy + 28 -0.201199 1 Xe dxx 33 -0.151688 1 Xe dzz + + Vector 36 Occ=0.000000D+00 E= 3.179642D-01 + MO Center= 9.0D-16, -2.0D-17, -1.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.383521 1 Xe dxz 39 0.602155 1 Xe dzz - 38 0.481258 1 Xe dyz 30 0.466709 1 Xe dxz - 37 -0.361970 1 Xe dyy 34 -0.240185 1 Xe dxx - 35 0.237066 1 Xe dxy 33 0.203128 1 Xe dzz - 24 -0.165543 1 Xe dxz 32 0.162345 1 Xe dyz - + 39 -0.948297 1 Xe dzz 34 0.863567 1 Xe dxx + 33 -0.319893 1 Xe dzz 28 0.291311 1 Xe dxx + Vector 37 Occ=0.000000D+00 E= 1.213412D+00 - MO Center= 2.3D-15, -2.1D-15, -5.4D-16, r^2= 2.7D+00 + MO Center= 2.1D-15, -5.3D-15, -4.4D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.722294 1 Xe s 34 -2.729865 1 Xe dxx + 6 5.722295 1 Xe s 34 -2.729865 1 Xe dxx 37 -2.729865 1 Xe dyy 39 -2.729865 1 Xe dzz 28 1.547987 1 Xe dxx 31 1.547987 1 Xe dyy - 33 1.547987 1 Xe dzz 5 -1.451169 1 Xe s - 4 1.339232 1 Xe s 2 -0.151586 1 Xe s + 33 1.547987 1 Xe dzz 5 -1.451168 1 Xe s + 4 1.339231 1 Xe s 2 -0.151586 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.353056D+00 + MO Center= -3.8D-16, 6.0D-16, 6.5D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.058280 1 Xe px 10 0.649048 1 Xe px + 15 -0.536314 1 Xe pz 12 -0.328924 1 Xe pz + 7 -0.190152 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.353056D+00 + MO Center= 3.8D-16, 1.5D-16, 8.2D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.991129 1 Xe pz 12 0.607865 1 Xe pz + 14 0.484487 1 Xe py 13 0.450765 1 Xe px + 11 0.297138 1 Xe py 10 0.276456 1 Xe px + 9 -0.178086 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.441793D+00 + MO Center= -4.2D-17, -6.5D-16, -6.7D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.029383 1 Xe dzz 31 -0.791956 1 Xe dyy + 27 -0.410779 1 Xe dzz 25 0.316033 1 Xe dyy + 28 -0.237427 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.441793D+00 + MO Center= -1.7D-16, 1.7D-17, 5.8D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.030699 1 Xe dxx 31 -0.720353 1 Xe dyy + 22 -0.411305 1 Xe dxx 29 0.369139 1 Xe dxy + 33 -0.310346 1 Xe dzz 25 0.287460 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.441793D+00 + MO Center= -2.8D-16, 3.0D-18, 1.5D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.828343 1 Xe dxy 23 -0.729608 1 Xe dxy + 28 -0.211745 1 Xe dxx + + Vector 22 Occ=1.000000D+00 E=-2.441793D+00 + MO Center= -6.0D-17, -1.8D-16, 9.1D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.787124 1 Xe dyz 26 -0.713159 1 Xe dyz + 30 0.537319 1 Xe dxz 24 -0.214419 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.441793D+00 + MO Center= -2.3D-16, 7.6D-17, -3.1D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.786548 1 Xe dxz 24 -0.712929 1 Xe dxz + 32 -0.540091 1 Xe dyz 26 0.215526 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-7.375068D-01 + MO Center= 3.5D-15, -4.7D-15, 1.2D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.693097 1 Xe s 4 0.552698 1 Xe s + 6 -0.416684 1 Xe s 3 -0.277880 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.481441D-01 + MO Center= -9.3D-15, 1.5D-18, 1.5D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.912929 1 Xe py 14 0.541078 1 Xe py + 11 0.243385 1 Xe py 20 0.238264 1 Xe py + 18 -0.197360 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.481441D-01 + MO Center= 3.2D-15, -7.9D-15, -7.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.914470 1 Xe pz 15 0.541992 1 Xe pz + 12 0.243796 1 Xe pz 21 0.238666 1 Xe pz + 17 0.196085 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.481441D-01 + MO Center= 9.7D-17, -7.7D-16, -1.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.933637 1 Xe px 13 0.553352 1 Xe px + 10 0.248906 1 Xe px 19 0.243668 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.893318D-01 + MO Center= -2.1D-13, -5.9D-14, -2.4D-13, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.089863 1 Xe s 5 1.724009 1 Xe s + 34 -1.296615 1 Xe dxx 37 -1.296615 1 Xe dyy + 39 -1.296615 1 Xe dzz 4 0.740182 1 Xe s + 28 0.684244 1 Xe dxx 31 0.684244 1 Xe dyy + 33 0.684244 1 Xe dzz 3 -0.386574 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.234086D-01 + MO Center= 9.1D-15, 3.4D-14, -1.1D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.267506 1 Xe py 17 1.157313 1 Xe py + 14 0.465364 1 Xe py 21 0.346419 1 Xe pz + 18 -0.316302 1 Xe pz 19 -0.251875 1 Xe px + 16 0.229978 1 Xe px 11 0.198470 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 2.234086D-01 + MO Center= 8.6D-14, -4.0D-14, -3.8D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.201561 1 Xe px 16 1.097101 1 Xe px + 21 0.461620 1 Xe pz 13 0.441152 1 Xe px + 18 -0.421488 1 Xe pz 20 0.364935 1 Xe py + 17 -0.333209 1 Xe py 10 0.188144 1 Xe px + 15 -0.169483 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 2.234086D-01 + MO Center= 1.2D-13, 7.2D-14, 2.9D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.207030 1 Xe pz 18 1.102094 1 Xe pz + 19 -0.531817 1 Xe px 16 0.485582 1 Xe px + 15 0.443160 1 Xe pz 20 -0.224209 1 Xe py + 17 0.204717 1 Xe py 13 0.195256 1 Xe px + 12 0.189001 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 3.179642D-01 + MO Center= 2.2D-15, 1.1D-14, 1.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.644026 1 Xe dxy 38 0.773301 1 Xe dyz + 29 0.554587 1 Xe dxy 32 0.260861 1 Xe dyz + 23 -0.196713 1 Xe dxy + + Vector 33 Occ=0.000000D+00 E= 3.179642D-01 + MO Center= -7.1D-15, 1.3D-15, 5.8D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.797044 1 Xe dxz 30 0.606205 1 Xe dxz + 38 -0.267701 1 Xe dyz 24 -0.215022 1 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.179642D-01 + MO Center= 3.4D-15, -8.1D-15, -1.9D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.623231 1 Xe dyz 35 -0.773444 1 Xe dxy + 32 0.547572 1 Xe dyz 36 0.267283 1 Xe dxz + 29 -0.260909 1 Xe dxy 26 -0.194225 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.179642D-01 + MO Center= -1.0D-15, 1.9D-15, -2.8D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.920560 1 Xe dxx 37 -0.896813 1 Xe dyy + 28 0.310537 1 Xe dxx 31 -0.302526 1 Xe dyy + + Vector 36 Occ=0.000000D+00 E= 3.179642D-01 + MO Center= -3.3D-16, 6.6D-16, 2.1D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.049260 1 Xe dzz 37 -0.545194 1 Xe dyy + 34 -0.504067 1 Xe dxx 33 0.353952 1 Xe dzz + 31 -0.183913 1 Xe dyy 28 -0.170039 1 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.213412D+00 + MO Center= 1.2D-15, 4.2D-16, 1.8D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.722295 1 Xe s 34 -2.729865 1 Xe dxx + 37 -2.729865 1 Xe dyy 39 -2.729865 1 Xe dzz + 28 1.547987 1 Xe dxx 31 1.547987 1 Xe dyy + 33 1.547987 1 Xe dzz 5 -1.451168 1 Xe s + 4 1.339231 1 Xe s 2 -0.151586 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.5s wall: 14.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 4 3 6 7 9 7 11 + overlap 1.000 1.000 0.807 0.585 0.754 1.000 0.657 0.904 0.728 0.736 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 14 13 15 16 17 18 19 20 + overlap 0.674 0.822 0.845 0.817 1.000 0.954 0.819 0.843 0.936 0.915 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 23 22 24 27 25 26 28 30 31 + overlap 0.981 0.935 0.921 1.000 0.738 0.729 0.933 1.000 0.872 0.676 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 34 33 35 36 37 38 39 + overlap 0.735 0.854 0.893 0.825 0.894 0.894 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.55E-4 2.57E-4 2.58E-4 5.16E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.14 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:xcrho 40 51 65 0.31 0.31 0.33 0.31 0.31 0.33 5.01E-3 0.0 0.0 0.0 +dft:tabcd 40 51 65 0.20 0.21 0.21 0.20 0.21 0.21 3.26E-3 0.0 0.0 0.0 +dft:ebf 40 51 65 4.70E-2 4.82E-2 5.00E-2 4.78E-2 5.00E-2 5.30E-2 8.16E-4 0.0 0.0 0.0 +dft:excf 40 51 65 4.30E-2 4.65E-2 5.20E-2 4.29E-2 4.62E-2 4.98E-2 7.66E-4 0.0 0.0 0.0 +dft:diag 11 11 11 3.00E-3 3.00E-3 3.00E-3 2.82E-3 2.82E-3 2.82E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.20E-5 4.35E-5 4.72E-5 9.44E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.50E-3 2.00E-3 1.60E-3 1.60E-3 1.60E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.50E-3 5.00E-3 5.10E-3 5.10E-3 5.11E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:dgemm 76 76 76 5.00E-3 5.75E-3 6.00E-3 4.81E-3 4.89E-3 4.92E-3 6.48E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.75E-3 1.20E-2 1.21E-2 1.21E-2 1.21E-2 1.21E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.30D+02 + with a timing overhead of 1.65D-04s + + + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.560000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F T T F 0.000000 0.440000 + 30 F F F F T 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 T T F F F 1.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -34623,12 +60038,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.560 + M05-2X metaGGA Exchange Functional 0.440 + M05-2X Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -34640,7 +60057,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -34655,7 +60072,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -34664,18 +60081,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.56000000 Hartree-Fock Exchange - 1.00000000 M05-2X (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -34684,131 +60095,143 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 126.4 + Time prior to 1st pass: 126.4 - Time after variat. SCF: 1499.1 - Time prior to 1st pass: 1499.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.1497920426 -7.23D+03 1.55D-02 1.06D+01 1501.6 - d= 0,ls=0.0,diis 2 -7234.1595677480 -9.78D-03 1.51D-03 9.15D-04 1504.1 - d= 0,ls=0.0,diis 3 -7234.1596363727 -6.86D-05 5.16D-04 9.98D-05 1506.7 - d= 0,ls=0.0,diis 4 -7234.1596463929 -1.00D-05 3.02D-05 5.20D-07 1509.2 - d= 0,ls=0.0,diis 5 -7234.1596464417 -4.87D-08 1.81D-06 2.93D-10 1511.7 + d= 0,ls=0.0,diis 1 -7234.1497921114 -7.23D+03 7.75D-03 2.66D+00 126.6 + 7.75D-03 2.66D+00 + d= 0,ls=0.0,diis 2 -7234.1595678100 -9.78D-03 7.56D-04 2.29D-04 126.8 + 7.56D-04 2.29D-04 + d= 0,ls=0.0,diis 3 -7234.1596363805 -6.86D-05 2.58D-04 2.50D-05 127.1 + 2.58D-04 2.50D-05 + d= 0,ls=0.0,diis 4 -7234.1596464013 -1.00D-05 1.51D-05 1.30D-07 127.3 + 1.51D-05 1.30D-07 + d= 0,ls=0.0,diis 5 -7234.1596464500 -4.87D-08 9.03D-07 7.32D-11 127.5 + 9.03D-07 7.32D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.159646441657 - One electron energy = -9931.515294829500 - Coulomb energy = 2879.091689525975 - Exchange-Corr. energy = -181.736041138131 + Total DFT energy = -7234.159646450009 + One electron energy = -9931.515294917766 + Coulomb energy = 2879.091689616505 + Exchange-Corr. energy = -181.736041148748 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000032319 - Total iterative time = 12.6s + Total iterative time = 1.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.521428D+00 - MO Center= 9.0D-16, 5.3D-16, 7.2D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.521428D+00 + MO Center= 2.0D-16, 3.5D-16, 2.3D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.115592 1 Xe py 11 0.686227 1 Xe py - 15 -0.409319 1 Xe pz 12 -0.251782 1 Xe pz - 8 -0.201354 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-5.521428D+00 - MO Center= 5.4D-16, -3.2D-16, -6.2D-16, r^2= 1.9D-01 + 14 0.910023 1 Xe py 15 -0.596865 1 Xe pz + 11 0.559777 1 Xe py 13 0.477451 1 Xe px + 12 -0.367146 1 Xe pz 10 0.293692 1 Xe px + 8 -0.164251 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.521428D+00 + MO Center= -1.5D-16, -5.7D-17, 6.7D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.115270 1 Xe pz 12 0.686029 1 Xe pz - 14 0.409600 1 Xe py 11 0.251955 1 Xe py - 9 -0.201296 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.559325D+00 - MO Center= -1.4D-16, 2.8D-17, -3.9D-16, r^2= 2.5D-01 + 13 1.076631 1 Xe px 10 0.662262 1 Xe px + 14 -0.490138 1 Xe py 11 -0.301496 1 Xe py + 7 -0.194322 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.559325D+00 + MO Center= -3.0D-17, 1.4D-16, -2.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.797693 1 Xe dxz 24 -0.715744 1 Xe dxz - 29 -0.381992 1 Xe dxy 32 0.328790 1 Xe dyz - 23 0.152089 1 Xe dxy - - Vector 20 Occ=2.000000D+00 E=-2.559325D+00 - MO Center= -1.0D-15, -1.3D-16, -7.0D-17, r^2= 2.5D-01 + 31 1.058898 1 Xe dyy 33 -0.696484 1 Xe dzz + 25 -0.421596 1 Xe dyy 28 -0.362413 1 Xe dxx + 27 0.277302 1 Xe dzz + + Vector 20 Occ=1.000000D+00 E=-2.559325D+00 + MO Center= 4.8D-16, 1.5D-17, -1.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.827740 1 Xe dxy 23 -0.727707 1 Xe dxy - 30 0.374451 1 Xe dxz - - Vector 21 Occ=2.000000D+00 E=-2.559325D+00 - MO Center= 1.3D-17, -6.5D-17, -3.7D-16, r^2= 2.5D-01 + 28 1.010551 1 Xe dxx 33 -0.813446 1 Xe dzz + 22 -0.402347 1 Xe dxx 27 0.323870 1 Xe dzz + 31 -0.197105 1 Xe dyy 32 0.161978 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.559325D+00 + MO Center= -7.7D-17, 1.8D-16, -4.2D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.836521 1 Xe dyz 26 -0.731203 1 Xe dyz - 30 -0.337139 1 Xe dxz - - Vector 22 Occ=2.000000D+00 E=-2.559325D+00 - MO Center= -4.6D-17, -1.2D-17, -1.7D-16, r^2= 2.5D-01 + 29 1.780730 1 Xe dxy 23 -0.708990 1 Xe dxy + 30 -0.505042 1 Xe dxz 24 0.201081 1 Xe dxz + 32 -0.198585 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.559325D+00 + MO Center= 4.3D-16, 6.2D-17, -1.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.953331 1 Xe dxx 33 -0.912343 1 Xe dzz - 22 -0.379565 1 Xe dxx 27 0.363245 1 Xe dzz - - Vector 23 Occ=2.000000D+00 E=-2.559325D+00 - MO Center= -2.1D-16, -4.6D-16, -3.2D-16, r^2= 2.5D-01 + 30 1.749422 1 Xe dxz 24 -0.696525 1 Xe dxz + 29 0.537634 1 Xe dxy 32 0.368475 1 Xe dyz + 23 -0.214057 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.559325D+00 + MO Center= -8.9D-18, 6.8D-17, -5.2D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.077241 1 Xe dyy 33 -0.574001 1 Xe dzz - 28 -0.503241 1 Xe dxx 25 -0.428899 1 Xe dyy - 27 0.228536 1 Xe dzz 22 0.200363 1 Xe dxx - - Vector 24 Occ=2.000000D+00 E=-8.348210D-01 - MO Center= 1.8D-14, 8.8D-15, 1.5D-14, r^2= 1.2D+00 + 32 1.812367 1 Xe dyz 26 -0.721587 1 Xe dyz + 30 -0.405744 1 Xe dxz 24 0.161545 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-8.348210D-01 + MO Center= -5.8D-15, -5.2D-15, 4.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.684140 1 Xe s 4 0.586827 1 Xe s 6 -0.453761 1 Xe s 3 -0.286252 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-4.098230D-01 - MO Center= 4.6D-15, 6.0D-15, 6.2D-15, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-4.098230D-01 + MO Center= -1.6D-15, 1.5D-15, 2.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.720334 1 Xe pz 16 -0.558370 1 Xe px - 15 0.428261 1 Xe pz 13 -0.331968 1 Xe px - 17 0.266131 1 Xe py 12 0.193402 1 Xe pz - 21 0.173720 1 Xe pz 14 0.158223 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-4.098230D-01 - MO Center= -9.8D-15, 4.3D-15, -6.4D-15, r^2= 1.7D+00 + 17 0.921394 1 Xe py 14 0.547797 1 Xe py + 11 0.247384 1 Xe py 20 0.222209 1 Xe py + 18 0.162531 1 Xe pz 16 -0.161558 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-4.098230D-01 + MO Center= 4.6D-15, 3.8D-15, -6.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.705005 1 Xe px 18 0.611295 1 Xe pz - 13 0.419148 1 Xe px 15 0.363434 1 Xe pz - 10 0.189286 1 Xe px 17 -0.175415 1 Xe py - 19 0.170023 1 Xe px 12 0.164126 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-4.098230D-01 - MO Center= 4.9D-16, -7.3D-15, 5.3D-15, r^2= 1.7D+00 + 18 0.712209 1 Xe pz 16 -0.584952 1 Xe px + 15 0.423430 1 Xe pz 13 -0.347772 1 Xe px + 17 -0.228198 1 Xe py 12 0.191220 1 Xe pz + 21 0.171761 1 Xe pz 10 -0.157053 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-4.098230D-01 + MO Center= -2.3D-16, -1.8D-15, 1.6D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.894365 1 Xe py 14 0.531728 1 Xe py - 16 0.304426 1 Xe px 11 0.240127 1 Xe py - 20 0.215691 1 Xe py 13 0.180991 1 Xe px - + 16 0.730215 1 Xe px 18 0.606488 1 Xe pz + 13 0.434136 1 Xe px 15 0.360576 1 Xe pz + 10 0.196055 1 Xe px 19 0.176103 1 Xe px + 12 0.162835 1 Xe pz + Vector 28 Occ=0.000000D+00 E= 2.196234D-01 - MO Center= 2.5D-13, 1.0D-13, 1.8D-13, r^2= 4.2D+00 + MO Center= -1.2D-13, -1.3D-13, 2.3D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.020096 1 Xe s 5 1.731544 1 Xe s @@ -34816,97 +60239,398 @@ set dft:direct F 39 -1.265228 1 Xe dzz 4 0.758264 1 Xe s 28 0.681193 1 Xe dxx 31 0.681193 1 Xe dyy 33 0.681193 1 Xe dzz 3 -0.392888 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.616214D-01 - MO Center= -3.5D-14, 9.3D-15, -2.0D-13, r^2= 5.0D+00 + MO Center= -4.7D-15, 1.2D-13, 4.6D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.331900 1 Xe pz 18 -1.203053 1 Xe pz - 15 -0.484576 1 Xe pz 12 -0.207383 1 Xe pz - + 20 1.330592 1 Xe py 17 -1.201871 1 Xe py + 14 -0.484100 1 Xe py 11 -0.207180 1 Xe py + Vector 30 Occ=0.000000D+00 E= 2.616214D-01 - MO Center= -7.0D-14, 6.7D-14, -1.9D-15, r^2= 5.0D+00 + MO Center= 6.3D-14, 1.2D-14, -7.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.959853 1 Xe px 20 -0.935081 1 Xe py - 16 -0.866998 1 Xe px 17 0.844622 1 Xe py - 13 -0.349217 1 Xe px 14 0.340204 1 Xe py - + 21 1.026434 1 Xe pz 18 -0.927138 1 Xe pz + 19 -0.859357 1 Xe px 16 0.776223 1 Xe px + 15 -0.373441 1 Xe pz 13 0.312654 1 Xe px + 12 -0.159821 1 Xe pz + Vector 31 Occ=0.000000D+00 E= 2.616214D-01 - MO Center= -1.5D-13, -1.5D-13, 1.5D-14, r^2= 5.0D+00 + MO Center= 6.3D-14, 3.2D-16, 5.1D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.957442 1 Xe py 19 0.926713 1 Xe px - 17 -0.864819 1 Xe py 16 -0.837064 1 Xe px - 14 -0.348340 1 Xe py 13 -0.337160 1 Xe px - + 19 1.026768 1 Xe px 16 -0.927440 1 Xe px + 21 0.849347 1 Xe pz 18 -0.767181 1 Xe pz + 13 -0.373562 1 Xe px 15 -0.309012 1 Xe pz + 10 -0.159873 1 Xe px + Vector 32 Occ=0.000000D+00 E= 3.567853D-01 - MO Center= 1.1D-14, -3.7D-14, -3.2D-15, r^2= 1.9D+00 + MO Center= -9.4D-15, -4.2D-15, -6.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -1.115694 1 Xe dyz 36 1.085247 1 Xe dxz - 35 0.928900 1 Xe dxy 32 -0.379640 1 Xe dyz - 30 0.369280 1 Xe dxz 29 0.316080 1 Xe dxy - + 35 1.814387 1 Xe dxy 29 0.617387 1 Xe dxy + 23 -0.218834 1 Xe dxy + Vector 33 Occ=0.000000D+00 E= 3.567853D-01 - MO Center= -1.1D-14, -4.1D-15, 6.1D-17, r^2= 1.9D+00 + MO Center= -2.6D-15, 1.0D-15, 1.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.385225 1 Xe dxz 35 -1.075183 1 Xe dxy - 30 0.471355 1 Xe dxz 38 0.429002 1 Xe dyz - 29 -0.365856 1 Xe dxy 24 -0.167073 1 Xe dxz - + 36 1.688702 1 Xe dxz 38 -0.672734 1 Xe dyz + 30 0.574620 1 Xe dxz 32 -0.228913 1 Xe dyz + 24 -0.203675 1 Xe dxz + Vector 34 Occ=0.000000D+00 E= 3.567853D-01 - MO Center= 1.3D-16, -1.8D-15, -3.6D-15, r^2= 1.9D+00 + MO Center= 6.6D-15, 4.4D-15, -4.7D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.825990 1 Xe dyy 39 -0.811847 1 Xe dzz - 35 -0.636108 1 Xe dxy 38 -0.448587 1 Xe dyz - 31 0.281062 1 Xe dyy 33 -0.276250 1 Xe dzz - 29 -0.216450 1 Xe dxy 32 -0.152642 1 Xe dyz - + 38 1.685384 1 Xe dyz 36 0.671959 1 Xe dxz + 32 0.573491 1 Xe dyz 30 0.228650 1 Xe dxz + 26 -0.203275 1 Xe dyz + Vector 35 Occ=0.000000D+00 E= 3.567853D-01 - MO Center= -8.4D-16, 3.7D-16, 2.9D-15, r^2= 1.9D+00 + MO Center= 4.3D-15, 2.3D-16, 1.9D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.293524 1 Xe dyz 35 0.938002 1 Xe dxy - 32 0.440151 1 Xe dyz 36 0.431618 1 Xe dxz - 37 0.386382 1 Xe dyy 39 -0.364319 1 Xe dzz - 29 0.319177 1 Xe dxy 26 -0.156013 1 Xe dyz - + 37 0.954265 1 Xe dyy 34 -0.855442 1 Xe dxx + 31 0.324711 1 Xe dyy 28 -0.291084 1 Xe dxx + Vector 36 Occ=0.000000D+00 E= 3.567853D-01 - MO Center= -4.9D-15, -1.4D-15, -3.3D-15, r^2= 1.9D+00 + MO Center= 1.8D-15, 6.6D-16, -1.7D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.048059 1 Xe dxx 39 -0.538958 1 Xe dzz - 37 -0.509101 1 Xe dyy 28 0.356626 1 Xe dxx - 33 -0.183393 1 Xe dzz 31 -0.173233 1 Xe dyy - + 39 1.044838 1 Xe dzz 34 -0.608000 1 Xe dxx + 37 -0.436837 1 Xe dyy 33 0.355530 1 Xe dzz + 28 -0.206886 1 Xe dxx + Vector 37 Occ=0.000000D+00 E= 1.241591D+00 - MO Center= -1.3D-15, -2.6D-16, -7.3D-16, r^2= 2.8D+00 + MO Center= 9.4D-16, 9.1D-16, -6.0D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.789387 1 Xe s 34 -2.748672 1 Xe dxx + 6 5.789388 1 Xe s 34 -2.748672 1 Xe dxx 37 -2.748672 1 Xe dyy 39 -2.748672 1 Xe dzz 28 1.562430 1 Xe dxx 31 1.562430 1 Xe dyy 33 1.562430 1 Xe dzz 5 -1.427689 1 Xe s 4 1.358179 1 Xe s 2 -0.152555 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.521428D+00 + MO Center= -2.7D-16, -5.8D-16, -1.1D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.184837 1 Xe pz 12 0.728822 1 Xe pz + 9 -0.213852 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.521428D+00 + MO Center= 1.2D-17, 1.7D-15, -2.7D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.153036 1 Xe py 11 0.709260 1 Xe py + 13 0.274024 1 Xe px 8 -0.208112 1 Xe py + 10 0.168559 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.559325D+00 + MO Center= 1.9D-16, -8.5D-16, -1.4D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.022492 1 Xe dyy 33 -0.802449 1 Xe dzz + 25 -0.407101 1 Xe dyy 27 0.319492 1 Xe dzz + 28 -0.220043 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.559325D+00 + MO Center= -5.3D-17, 8.9D-17, -1.6D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.042935 1 Xe dxx 33 -0.710240 1 Xe dzz + 22 -0.415240 1 Xe dxx 31 -0.332695 1 Xe dyy + 27 0.282779 1 Xe dzz 32 -0.184235 1 Xe dyz + 30 0.181449 1 Xe dxz + + Vector 21 Occ=1.000000D+00 E=-2.559325D+00 + MO Center= 3.8D-16, 2.3D-16, 1.8D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.850572 1 Xe dxy 23 -0.736798 1 Xe dxy + 32 0.194088 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.559325D+00 + MO Center= 2.4D-16, 1.3D-16, 2.1D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.635587 1 Xe dxz 32 0.892335 1 Xe dyz + 24 -0.651203 1 Xe dxz 26 -0.355280 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.559325D+00 + MO Center= 4.3D-17, -8.6D-18, -2.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.616354 1 Xe dyz 30 -0.878739 1 Xe dxz + 26 -0.643545 1 Xe dyz 24 0.349866 1 Xe dxz + 29 -0.212473 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-8.348210D-01 + MO Center= -6.5D-15, -7.7D-15, 5.4D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.684140 1 Xe s 4 0.586827 1 Xe s + 6 -0.453761 1 Xe s 3 -0.286252 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.098230D-01 + MO Center= -1.8D-15, 1.4D-15, 3.1D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.855402 1 Xe py 14 0.508563 1 Xe py + 18 0.405695 1 Xe pz 15 0.241198 1 Xe pz + 11 0.229666 1 Xe py 20 0.206294 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-4.098230D-01 + MO Center= -5.0D-16, -1.8D-15, -4.5D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.851784 1 Xe pz 15 0.506412 1 Xe pz + 17 -0.391250 1 Xe py 14 -0.232610 1 Xe py + 12 0.228695 1 Xe pz 21 0.205422 1 Xe pz + 16 -0.151234 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-4.098230D-01 + MO Center= 3.7D-15, -4.0D-15, 4.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.934575 1 Xe px 13 0.555634 1 Xe px + 10 0.250923 1 Xe px 19 0.225388 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 2.196234D-01 + MO Center= 6.8D-14, 1.4D-13, 8.9D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.020096 1 Xe s 5 1.731544 1 Xe s + 34 -1.265228 1 Xe dxx 37 -1.265228 1 Xe dyy + 39 -1.265228 1 Xe dzz 4 0.758264 1 Xe s + 28 0.681193 1 Xe dxx 31 0.681193 1 Xe dyy + 33 0.681193 1 Xe dzz 3 -0.392888 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.616214D-01 + MO Center= -7.3D-14, -1.6D-13, 1.1D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.287715 1 Xe py 17 -1.163143 1 Xe py + 14 -0.468501 1 Xe py 19 0.341424 1 Xe px + 16 -0.308395 1 Xe px 11 -0.200503 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 2.616214D-01 + MO Center= 5.8D-15, 1.1D-14, -7.1D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.331959 1 Xe pz 18 -1.203107 1 Xe pz + 15 -0.484598 1 Xe pz 12 -0.207392 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 2.616214D-01 + MO Center= -3.3D-14, 3.1D-14, 1.2D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.294846 1 Xe px 16 -1.169584 1 Xe px + 13 -0.471095 1 Xe px 20 -0.346318 1 Xe py + 17 0.312815 1 Xe py 10 -0.201614 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 3.567853D-01 + MO Center= 3.8D-14, -1.0D-14, -1.4D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806219 1 Xe dxy 29 0.614608 1 Xe dxy + 23 -0.217849 1 Xe dxy 36 -0.169288 1 Xe dxz + + Vector 33 Occ=0.000000D+00 E= 3.567853D-01 + MO Center= 6.9D-17, -8.0D-16, -5.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.429010 1 Xe dxz 38 1.104766 1 Xe dyz + 30 0.486254 1 Xe dxz 32 0.375922 1 Xe dyz + 35 0.204394 1 Xe dxy 24 -0.172354 1 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.567853D-01 + MO Center= 1.5D-15, -1.5D-15, -4.0D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.438950 1 Xe dyz 36 -1.110688 1 Xe dxz + 32 0.489636 1 Xe dyz 30 -0.377937 1 Xe dxz + 26 -0.173553 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.567853D-01 + MO Center= 5.3D-16, 3.7D-15, -3.4D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.001476 1 Xe dzz 37 -0.772536 1 Xe dyy + 33 0.340775 1 Xe dzz 31 -0.262873 1 Xe dyy + 34 -0.228940 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 3.567853D-01 + MO Center= -8.2D-16, 1.5D-15, -1.2D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.024226 1 Xe dxx 37 -0.710381 1 Xe dyy + 28 0.348516 1 Xe dxx 39 -0.313845 1 Xe dzz + 31 -0.241723 1 Xe dyy + + Vector 37 Occ=0.000000D+00 E= 1.241591D+00 + MO Center= -9.8D-16, -1.7D-15, -1.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.789388 1 Xe s 34 -2.748672 1 Xe dxx + 37 -2.748672 1 Xe dyy 39 -2.748672 1 Xe dzz + 28 1.562430 1 Xe dxx 31 1.562430 1 Xe dyy + 33 1.562430 1 Xe dzz 5 -1.427689 1 Xe s + 4 1.358179 1 Xe s 2 -0.152555 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.4s wall: 14.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 8 9 7 11 + overlap 1.000 1.000 0.712 0.903 0.802 1.000 0.790 0.707 0.751 0.712 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 13 12 12 15 17 18 16 19 20 + overlap 0.563 0.870 0.670 0.656 1.000 0.895 0.873 0.975 0.989 0.958 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 0.939 0.910 0.926 1.000 0.935 0.870 0.826 1.000 0.928 0.786 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 34 33 36 35 37 38 39 + overlap 0.724 0.986 0.861 0.847 0.922 0.922 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.53E-4 2.54E-4 2.56E-4 5.12E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:xcrho 45 52 55 0.30 0.31 0.33 0.31 0.31 0.33 5.92E-3 0.0 0.0 0.0 +dft:tabcd 45 52 55 0.20 0.20 0.22 0.20 0.20 0.21 3.85E-3 0.0 0.0 0.0 +dft:ebf 45 52 55 4.60E-2 4.80E-2 4.90E-2 4.85E-2 4.98E-2 5.18E-2 9.42E-4 0.0 0.0 0.0 +dft:excf 45 52 55 4.40E-2 4.50E-2 4.60E-2 4.34E-2 4.63E-2 4.91E-2 8.92E-4 0.0 0.0 0.0 +dft:diag 11 11 11 4.00E-3 4.00E-3 4.00E-3 2.83E-3 2.83E-3 2.83E-3 2.58E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.17E-5 4.33E-5 4.70E-5 9.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.75E-3 2.00E-3 1.61E-3 1.61E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 4.25E-3 5.00E-3 5.13E-3 5.13E-3 5.14E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.50E-3 4.00E-3 4.75E-3 4.85E-3 4.88E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.75E-3 1.20E-2 1.19E-2 1.20E-2 1.20E-2 1.20E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.67D-04s + + + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.270000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F T 0.000000 0.000000 + 36 F F T T F 0.000000 1.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 T T F F F 1.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -34924,12 +60648,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06 Method XC Functional + Hartree-Fock (Exact) Exchange 0.270 + M06 Exchange Functional 1.000 + M06 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -34941,7 +60667,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -34956,7 +60682,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -34965,18 +60691,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.27000000 Hartree-Fock Exchange - 1.00000000 M06 (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -34985,230 +60705,550 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 127.7 + Time prior to 1st pass: 127.7 - Time after variat. SCF: 1513.5 - Time prior to 1st pass: 1513.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.7353463860 -7.23D+03 8.13D-03 1.01D+00 1516.2 - d= 0,ls=0.0,diis 2 -7233.7369788943 -1.63D-03 2.63D-03 1.07D-03 1518.7 - d= 0,ls=0.0,diis 3 -7233.7370911853 -1.12D-04 9.07D-04 3.44D-04 1521.3 - d= 0,ls=0.0,diis 4 -7233.7371386571 -4.75D-05 1.23D-05 7.51D-08 1523.9 - d= 0,ls=0.0,diis 5 -7233.7371386675 -1.04D-08 1.25D-06 3.69D-10 1526.5 + d= 0,ls=0.0,diis 1 -7233.7353447837 -7.23D+03 4.07D-03 2.53D-01 128.0 + 4.07D-03 2.53D-01 + d= 0,ls=0.0,diis 2 -7233.7369773257 -1.63D-03 1.31D-03 2.68D-04 128.2 + 1.31D-03 2.68D-04 + d= 0,ls=0.0,diis 3 -7233.7370912171 -1.14D-04 4.53D-04 8.61D-05 128.5 + 4.53D-04 8.61D-05 + d= 0,ls=0.0,diis 4 -7233.7371386503 -4.74D-05 6.13D-06 1.89D-08 128.7 + 6.13D-06 1.89D-08 + d= 0,ls=0.0,diis 5 -7233.7371386607 -1.04D-08 6.35D-07 9.87D-11 128.9 + 6.35D-07 9.87D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7233.737138667463 - One electron energy = -9931.801589082088 - Coulomb energy = 2879.426554173022 - Exchange-Corr. energy = -181.362103758397 + Total DFT energy = -7233.737138660728 + One electron energy = -9931.801573734525 + Coulomb energy = 2879.426538388195 + Exchange-Corr. energy = -181.362103314398 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000035874 - Total iterative time = 13.0s + Total iterative time = 1.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.361165D+00 - MO Center= 2.4D-16, -3.3D-16, 3.8D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.361165D+00 + MO Center= -7.6D-17, 5.6D-17, 4.6D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.147377 1 Xe pz 12 0.704315 1 Xe pz - 14 0.250719 1 Xe py 9 -0.206395 1 Xe pz - 13 -0.200612 1 Xe px 11 0.153903 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-5.361165D+00 - MO Center= -2.6D-16, -4.7D-17, 2.4D-16, r^2= 1.9D-01 + 15 1.137521 1 Xe pz 12 0.698265 1 Xe pz + 14 -0.347518 1 Xe py 11 -0.213323 1 Xe py + 9 -0.204622 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.361165D+00 + MO Center= 1.2D-15, 6.2D-16, 6.4D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.170760 1 Xe px 10 0.718669 1 Xe px - 7 -0.210601 1 Xe px 15 0.175223 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.436799D+00 - MO Center= -4.3D-16, 9.3D-17, 2.3D-17, r^2= 2.5D-01 + 14 1.042203 1 Xe py 11 0.639754 1 Xe py + 13 -0.500606 1 Xe px 10 -0.307296 1 Xe px + 15 0.287727 1 Xe pz 8 -0.187476 1 Xe py + 12 0.176621 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.436799D+00 + MO Center= -1.2D-16, 5.7D-16, -1.1D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.865415 1 Xe dxy 23 -0.746007 1 Xe dxy - - Vector 20 Occ=2.000000D+00 E=-2.436799D+00 - MO Center= -6.6D-17, -4.1D-17, -3.1D-16, r^2= 2.5D-01 + 33 1.072886 1 Xe dzz 31 -0.629007 1 Xe dyy + 28 -0.443879 1 Xe dxx 27 -0.429063 1 Xe dzz + 25 0.251549 1 Xe dyy 22 0.177514 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.436799D+00 + MO Center= -1.5D-15, -8.9D-16, -9.9D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.470047 1 Xe dxz 32 1.150645 1 Xe dyz - 24 -0.587894 1 Xe dxz 26 -0.460160 1 Xe dyz - - Vector 21 Occ=2.000000D+00 E=-2.436799D+00 - MO Center= -1.3D-16, 1.6D-16, -1.3D-16, r^2= 2.5D-01 + 28 0.974825 1 Xe dxx 31 -0.865530 1 Xe dyy + 22 -0.389847 1 Xe dxx 25 0.346138 1 Xe dyy + 29 0.229761 1 Xe dxy + + Vector 21 Occ=1.000000D+00 E=-2.436799D+00 + MO Center= 3.2D-16, -2.5D-16, -8.5D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.468207 1 Xe dyz 30 -1.153002 1 Xe dxz - 26 -0.587158 1 Xe dyz 24 0.461103 1 Xe dxz - - Vector 22 Occ=2.000000D+00 E=-2.436799D+00 - MO Center= -5.1D-17, -2.8D-16, -4.1D-16, r^2= 2.5D-01 + 30 1.535031 1 Xe dxz 32 -0.962229 1 Xe dyz + 24 -0.613882 1 Xe dxz 29 0.448406 1 Xe dxy + 26 0.384810 1 Xe dyz 23 -0.179324 1 Xe dxy + + Vector 22 Occ=1.000000D+00 E=-2.436799D+00 + MO Center= -1.6D-16, -1.9D-16, -1.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.073124 1 Xe dyy 33 -0.630906 1 Xe dzz - 28 -0.442218 1 Xe dxx 25 -0.429158 1 Xe dyy - 27 0.252309 1 Xe dzz 22 0.176850 1 Xe dxx - - Vector 23 Occ=2.000000D+00 E=-2.436799D+00 - MO Center= -6.9D-17, -2.4D-17, -1.7D-16, r^2= 2.5D-01 + 29 1.547909 1 Xe dxy 32 1.022680 1 Xe dyz + 23 -0.619032 1 Xe dxy 26 -0.408985 1 Xe dyz + 30 0.182835 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.436799D+00 + MO Center= -9.4D-17, -1.2D-16, -2.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.983879 1 Xe dxx 33 -0.874898 1 Xe dzz - 22 -0.393468 1 Xe dxx 27 0.349885 1 Xe dzz - - Vector 24 Occ=2.000000D+00 E=-7.323742D-01 - MO Center= 8.0D-15, 1.4D-15, 5.3D-15, r^2= 1.2D+00 + 32 1.226146 1 Xe dyz 30 1.048219 1 Xe dxz + 29 -0.916671 1 Xe dxy 26 -0.490354 1 Xe dyz + 24 -0.419199 1 Xe dxz 23 0.366590 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-7.323743D-01 + MO Center= 2.4D-15, 1.1D-14, 1.2D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.707034 1 Xe s 4 0.554608 1 Xe s 6 -0.443858 1 Xe s 3 -0.279099 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.434316D-01 - MO Center= 4.0D-15, -1.6D-15, -5.9D-16, r^2= 1.8D+00 + + Vector 25 Occ=1.000000D+00 E=-3.434317D-01 + MO Center= 6.5D-15, 4.0D-15, -1.9D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.934286 1 Xe pz 15 0.553411 1 Xe pz - 12 0.249067 1 Xe pz 21 0.240171 1 Xe pz - - Vector 26 Occ=2.000000D+00 E=-3.434316D-01 - MO Center= -1.6D-14, -4.4D-15, -2.9D-14, r^2= 1.8D+00 + 16 0.667328 1 Xe px 18 -0.602166 1 Xe pz + 13 0.395282 1 Xe px 15 -0.356684 1 Xe pz + 17 -0.269392 1 Xe py 10 0.177900 1 Xe px + 19 0.171546 1 Xe px 12 -0.160528 1 Xe pz + 14 -0.159570 1 Xe py 21 -0.154795 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.434317D-01 + MO Center= -6.8D-15, -7.9D-15, -2.0D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.915085 1 Xe py 14 0.542038 1 Xe py - 11 0.243948 1 Xe py 20 0.235236 1 Xe py - 16 -0.189910 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-3.434316D-01 - MO Center= -1.1D-15, -7.0D-15, 7.6D-15, r^2= 1.8D+00 + 16 0.659073 1 Xe px 18 0.592184 1 Xe pz + 13 0.390393 1 Xe px 15 0.350772 1 Xe pz + 17 0.308936 1 Xe py 14 0.182994 1 Xe py + 10 0.175699 1 Xe px 19 0.169424 1 Xe px + 12 0.157867 1 Xe pz 21 0.152229 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.434317D-01 + MO Center= -2.1D-15, 3.2D-15, 7.9D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.918912 1 Xe px 13 0.544304 1 Xe px - 10 0.244968 1 Xe px 19 0.236219 1 Xe px - 17 0.188540 1 Xe py - + 17 0.844090 1 Xe py 14 0.499985 1 Xe py + 18 -0.408920 1 Xe pz 15 -0.242218 1 Xe pz + 11 0.225022 1 Xe py 20 0.216985 1 Xe py + Vector 28 Occ=0.000000D+00 E= 1.768028D-01 - MO Center= 1.0D-12, 3.4D-13, 3.3D-13, r^2= 4.2D+00 + MO Center= 1.8D-13, 9.1D-13, 9.0D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.972998 1 Xe s 5 1.771621 1 Xe s + 6 4.972997 1 Xe s 5 1.771621 1 Xe s 34 -1.237599 1 Xe dxx 37 -1.237599 1 Xe dyy - 39 -1.237599 1 Xe dzz 4 0.652807 1 Xe s + 39 -1.237599 1 Xe dzz 4 0.652806 1 Xe s 28 0.622940 1 Xe dxx 31 0.622940 1 Xe dyy 33 0.622940 1 Xe dzz 3 -0.384158 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.189987D-01 - MO Center= -5.7D-15, -4.1D-13, -3.2D-13, r^2= 5.0D+00 + MO Center= -3.9D-13, 1.5D-13, -4.5D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.049200 1 Xe py 17 0.955969 1 Xe py - 21 -0.830870 1 Xe pz 18 0.757040 1 Xe pz - 14 0.384413 1 Xe py 15 0.304420 1 Xe pz - 11 0.164062 1 Xe py - + 21 -0.985345 1 Xe pz 18 0.897788 1 Xe pz + 19 -0.869706 1 Xe px 16 0.792425 1 Xe px + 15 0.361017 1 Xe pz 13 0.318649 1 Xe px + 20 0.253321 1 Xe py 17 -0.230811 1 Xe py + 12 0.154077 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 2.189987D-01 - MO Center= -1.4D-14, 1.3D-13, -1.6D-13, r^2= 5.0D+00 + MO Center= 4.0D-13, -2.6D-14, -3.6D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.030252 1 Xe pz 18 0.938705 1 Xe pz - 20 0.819838 1 Xe py 17 -0.746988 1 Xe py - 15 0.377471 1 Xe pz 14 -0.300378 1 Xe py - 19 -0.240649 1 Xe px 16 0.219266 1 Xe px - 12 0.161099 1 Xe pz - + 19 -0.988207 1 Xe px 16 0.900396 1 Xe px + 21 0.897401 1 Xe pz 18 -0.817659 1 Xe pz + 13 0.362066 1 Xe px 15 -0.328796 1 Xe pz + 10 0.154525 1 Xe px + Vector 31 Occ=0.000000D+00 E= 2.189987D-01 - MO Center= -9.7D-13, -1.2D-13, 1.8D-13, r^2= 5.0D+00 + MO Center= -1.7D-13, -9.8D-13, -5.9D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.316531 1 Xe px 16 1.199545 1 Xe px - 13 0.482359 1 Xe px 10 0.205864 1 Xe px - 21 0.199251 1 Xe pz 18 -0.181546 1 Xe pz - + 20 -1.310614 1 Xe py 17 1.194154 1 Xe py + 14 0.480191 1 Xe py 19 -0.241917 1 Xe px + 16 0.220421 1 Xe px 11 0.204939 1 Xe py + Vector 32 Occ=0.000000D+00 E= 3.135477D-01 - MO Center= 8.0D-15, -1.2D-15, -2.1D-15, r^2= 1.9D+00 + MO Center= -2.2D-14, -4.8D-14, -3.0D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.679499 1 Xe dxy 38 -0.637799 1 Xe dyz - 29 0.568171 1 Xe dxy 36 0.255622 1 Xe dxz - 32 -0.215766 1 Xe dyz 23 -0.201960 1 Xe dxy - + 38 1.688954 1 Xe dyz 32 0.571369 1 Xe dyz + 36 0.510909 1 Xe dxz 35 0.436829 1 Xe dxy + 26 -0.203097 1 Xe dyz 30 0.172840 1 Xe dxz + Vector 33 Occ=0.000000D+00 E= 3.135477D-01 - MO Center= -3.5D-15, -3.0D-15, -7.5D-15, r^2= 1.9D+00 + MO Center= 3.2D-15, -4.8D-15, -4.1D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.392862 1 Xe dxz 38 1.098746 1 Xe dyz - 30 0.471202 1 Xe dxz 32 0.371703 1 Xe dyz - 35 0.219632 1 Xe dxy 39 -0.190524 1 Xe dzz - 24 -0.167492 1 Xe dxz - + 35 1.764223 1 Xe dxy 29 0.596833 1 Xe dxy + 38 -0.408025 1 Xe dyz 23 -0.212148 1 Xe dxy + 36 -0.159648 1 Xe dxz + Vector 34 Occ=0.000000D+00 E= 3.135477D-01 - MO Center= 6.1D-15, -3.9D-15, -3.5D-15, r^2= 1.9D+00 + MO Center= -5.0D-15, 1.4D-15, -8.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.000943 1 Xe dxx 37 -0.541695 1 Xe dyy - 39 -0.459247 1 Xe dzz 36 -0.410044 1 Xe dxz - 28 0.338617 1 Xe dxx 35 0.259584 1 Xe dxy - 38 0.237713 1 Xe dyz 31 -0.183254 1 Xe dyy - 33 -0.155362 1 Xe dzz - + 36 1.737229 1 Xe dxz 30 0.587701 1 Xe dxz + 38 -0.534215 1 Xe dyz 24 -0.208902 1 Xe dxz + 32 -0.180724 1 Xe dyz + Vector 35 Occ=0.000000D+00 E= 3.135477D-01 - MO Center= -3.2D-14, 6.1D-14, 2.1D-14, r^2= 1.9D+00 + MO Center= -7.8D-16, -6.5D-16, -3.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.278030 1 Xe dyz 36 -0.986102 1 Xe dxz - 35 0.599247 1 Xe dxy 32 0.432355 1 Xe dyz - 30 -0.333596 1 Xe dxz 34 -0.295300 1 Xe dxx - 39 0.287310 1 Xe dzz 29 0.202724 1 Xe dxy - 26 -0.153683 1 Xe dyz - + 39 1.002849 1 Xe dzz 34 -0.769415 1 Xe dxx + 33 0.339261 1 Xe dzz 28 -0.260291 1 Xe dxx + 37 -0.233433 1 Xe dyy + Vector 36 Occ=0.000000D+00 E= 3.135477D-01 - MO Center= -3.8D-15, 1.4D-14, -2.2D-14, r^2= 1.9D+00 + MO Center= -1.2D-15, -4.9D-15, -2.8D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.893319 1 Xe dyy 39 -0.877430 1 Xe dzz - 36 -0.398172 1 Xe dxz 31 0.302208 1 Xe dyy - 33 -0.296833 1 Xe dzz - - Vector 37 Occ=0.000000D+00 E= 1.194205D+00 - MO Center= -4.6D-15, -1.7D-15, -1.4D-15, r^2= 2.8D+00 + 37 1.023230 1 Xe dyy 34 -0.713776 1 Xe dxx + 31 0.346157 1 Xe dyy 39 -0.309455 1 Xe dzz + 28 -0.241469 1 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.194206D+00 + MO Center= -1.5D-16, -4.1D-15, -3.0D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.812170 1 Xe s 34 -2.754782 1 Xe dxx 37 -2.754782 1 Xe dyy 39 -2.754782 1 Xe dzz 28 1.566454 1 Xe dxx 31 1.566454 1 Xe dyy - 33 1.566454 1 Xe dzz 5 -1.418979 1 Xe s - 4 1.368690 1 Xe s 2 -0.151210 1 Xe s + 33 1.566454 1 Xe dzz 5 -1.418978 1 Xe s + 4 1.368689 1 Xe s 2 -0.151210 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.361165D+00 + MO Center= 1.2D-15, 2.6D-16, 1.2D-15, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.934925 1 Xe pz 12 0.573902 1 Xe pz + 13 -0.560245 1 Xe px 14 -0.481269 1 Xe py + 10 -0.343905 1 Xe px 11 -0.295426 1 Xe py + 9 -0.168178 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.361165D+00 + MO Center= 8.3D-16, -3.6D-16, 9.3D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.088363 1 Xe py 11 0.668089 1 Xe py + 15 0.379337 1 Xe pz 13 -0.301909 1 Xe px + 12 0.232855 1 Xe pz 8 -0.195779 1 Xe py + 10 -0.185326 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.436799D+00 + MO Center= -2.8D-16, -2.8D-16, -1.4D-15, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.040219 1 Xe dzz 31 -0.754356 1 Xe dyy + 27 -0.415999 1 Xe dzz 25 0.301678 1 Xe dyy + 28 -0.285863 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.436799D+00 + MO Center= -4.3D-16, -1.6D-16, -4.4D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.812591 1 Xe dxy 23 -0.724882 1 Xe dxy + 30 0.230686 1 Xe dxz 28 -0.213292 1 Xe dxx + + Vector 21 Occ=1.000000D+00 E=-2.436799D+00 + MO Center= -6.8D-16, -8.3D-16, -4.2D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.014691 1 Xe dxx 31 -0.752521 1 Xe dyy + 22 -0.405790 1 Xe dxx 29 0.389201 1 Xe dxy + 25 0.300945 1 Xe dyy 33 -0.262169 1 Xe dzz + 23 -0.155647 1 Xe dxy + + Vector 22 Occ=1.000000D+00 E=-2.436799D+00 + MO Center= -1.8D-16, -3.7D-16, -3.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.647055 1 Xe dyz 30 0.867579 1 Xe dxz + 26 -0.658682 1 Xe dyz 24 -0.346958 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.436799D+00 + MO Center= 1.8D-16, -1.4D-16, -6.9D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.635100 1 Xe dxz 32 -0.862839 1 Xe dyz + 24 -0.653901 1 Xe dxz 26 0.345062 1 Xe dyz + 29 -0.228235 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-7.323743D-01 + MO Center= 3.1D-15, 1.4D-14, 1.4D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.707034 1 Xe s 4 0.554608 1 Xe s + 6 -0.443858 1 Xe s 3 -0.279099 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.434317D-01 + MO Center= 2.7D-15, 4.6D-15, -3.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.932329 1 Xe pz 15 0.552252 1 Xe pz + 12 0.248545 1 Xe pz 21 0.239668 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.434317D-01 + MO Center= -4.6D-15, -3.2D-15, 3.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.931482 1 Xe px 13 0.551750 1 Xe px + 10 0.248319 1 Xe px 19 0.239451 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.434317D-01 + MO Center= 4.6D-16, -9.7D-15, 7.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.927771 1 Xe py 14 0.549552 1 Xe py + 11 0.247330 1 Xe py 20 0.238497 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.768028D-01 + MO Center= -3.0D-13, -3.8D-13, -1.4D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.972997 1 Xe s 5 1.771621 1 Xe s + 34 -1.237599 1 Xe dxx 37 -1.237599 1 Xe dyy + 39 -1.237599 1 Xe dzz 4 0.652806 1 Xe s + 28 0.622940 1 Xe dxx 31 0.622940 1 Xe dyy + 33 0.622940 1 Xe dzz 3 -0.384158 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.189987D-01 + MO Center= 1.7D-14, 7.8D-15, 1.8D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.329833 1 Xe pz 18 1.211665 1 Xe pz + 15 0.487233 1 Xe pz 12 0.207944 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.189987D-01 + MO Center= 1.2D-13, 4.1D-13, -1.6D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.273617 1 Xe py 17 1.160444 1 Xe py + 14 0.466636 1 Xe py 19 -0.401750 1 Xe px + 16 0.366050 1 Xe px 11 0.199154 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 2.189987D-01 + MO Center= 1.7D-13, -1.0D-13, -3.4D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.268595 1 Xe px 16 1.155869 1 Xe px + 13 0.464796 1 Xe px 20 0.408760 1 Xe py + 17 -0.372438 1 Xe py 10 0.198369 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 3.135477D-01 + MO Center= -2.0D-15, -3.8D-15, -4.0D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.331063 1 Xe dyz 35 1.084662 1 Xe dxy + 36 -0.596868 1 Xe dxz 32 0.450296 1 Xe dyz + 29 0.366939 1 Xe dxy 30 -0.201919 1 Xe dxz + 26 -0.160060 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 3.135477D-01 + MO Center= -2.0D-15, -1.2D-15, -1.1D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.685572 1 Xe dxz 38 0.672996 1 Xe dyz + 30 0.570225 1 Xe dxz 32 0.227673 1 Xe dyz + 24 -0.202690 1 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.135477D-01 + MO Center= 5.7D-15, 6.2D-14, 9.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.454796 1 Xe dxy 38 -1.038993 1 Xe dyz + 29 0.492154 1 Xe dxy 32 -0.351489 1 Xe dyz + 36 0.326913 1 Xe dxz 23 -0.174939 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 3.135477D-01 + MO Center= -3.4D-15, -1.5D-16, -2.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.045694 1 Xe dyy 39 -0.597623 1 Xe dzz + 34 -0.448071 1 Xe dxx 31 0.353756 1 Xe dyy + 33 -0.202174 1 Xe dzz 28 -0.151581 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 3.135477D-01 + MO Center= 7.2D-16, -1.2D-16, -4.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.949045 1 Xe dxx 39 -0.862579 1 Xe dzz + 28 0.321060 1 Xe dxx 33 -0.291809 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.194206D+00 + MO Center= 1.9D-15, 3.5D-15, 2.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.812170 1 Xe s 34 -2.754782 1 Xe dxx + 37 -2.754782 1 Xe dyy 39 -2.754782 1 Xe dzz + 28 1.566454 1 Xe dxx 31 1.566454 1 Xe dyy + 33 1.566454 1 Xe dzz 5 -1.418978 1 Xe s + 4 1.368689 1 Xe s 2 -0.151210 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.8s wall: 14.8s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 8 9 9 10 + overlap 1.000 1.000 0.900 0.921 0.976 1.000 0.823 0.726 0.671 0.922 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 13 14 14 15 16 17 18 19 21 + overlap 0.719 0.743 0.566 0.754 1.000 0.877 0.894 0.982 0.982 0.980 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 23 20 22 24 26 26 27 28 29 31 + overlap 0.925 0.798 0.839 1.000 0.640 0.767 0.850 1.000 0.795 0.784 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 34 33 36 35 37 38 39 + overlap 0.980 0.731 0.889 0.778 0.953 0.953 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.56E-4 2.56E-4 2.57E-4 5.14E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.14 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.2 1.2 1.2 1.2 1.2 1.2 0.24 0.0 0.0 0.0 +dft:xcrho 45 52 60 0.30 0.31 0.32 0.30 0.31 0.32 5.34E-3 0.0 0.0 0.0 +dft:tabcd 45 52 58 0.20 0.20 0.21 0.20 0.20 0.21 3.65E-3 0.0 0.0 0.0 +dft:ebf 45 52 60 4.40E-2 4.87E-2 5.30E-2 4.84E-2 4.97E-2 5.18E-2 8.63E-4 0.0 0.0 0.0 +dft:excf 45 52 58 9.00E-2 9.70E-2 0.10 9.34E-2 9.94E-2 0.11 1.82E-3 0.0 0.0 0.0 +dft:diag 11 11 11 4.00E-3 4.50E-3 5.00E-3 2.82E-3 2.82E-3 2.83E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.10E-5 4.27E-5 4.58E-5 9.16E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 3.00E-3 3.00E-3 3.00E-3 1.62E-3 1.62E-3 1.62E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 5.11E-3 5.11E-3 5.11E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.2 1.2 1.2 1.2 1.2 1.2 0.24 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 4.76E-3 4.84E-3 4.87E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.25E-3 1.20E-2 1.21E-2 1.21E-2 1.21E-2 1.21E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.34D-04s + + + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 T T F F F 1.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F T 0.000000 0.000000 + 34 F F T T F 0.000000 1.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -35226,12 +61266,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-L Method XC Functional + M06-L Exchange Functional 1.000 + M06-L Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -35243,7 +61284,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -35258,7 +61299,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -35267,17 +61308,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-L (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -35286,128 +61322,141 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 129.1 + Time prior to 1st pass: 129.1 - Time after variat. SCF: 1528.3 - Time prior to 1st pass: 1528.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.7324988993 -7.23D+03 8.03D-03 1.15D+00 1530.7 - d= 0,ls=0.0,diis 2 -7233.7339892758 -1.49D-03 2.06D-03 5.73D-04 1533.0 - d= 0,ls=0.0,diis 3 -7233.7340477990 -5.85D-05 7.46D-04 2.62D-04 1535.3 - d= 0,ls=0.0,diis 4 -7233.7340831189 -3.53D-05 2.69D-05 2.34D-07 1537.6 - d= 0,ls=0.0,diis 5 -7233.7340831535 -3.46D-08 1.69D-06 2.74D-10 1539.9 + d= 0,ls=0.0,diis 1 -7233.7324972212 -7.23D+03 4.02D-03 2.88D-01 129.4 + 4.02D-03 2.88D-01 + d= 0,ls=0.0,diis 2 -7233.7339876047 -1.49D-03 1.03D-03 1.43D-04 129.6 + 1.03D-03 1.43D-04 + d= 0,ls=0.0,diis 3 -7233.7340478276 -6.02D-05 3.73D-04 6.54D-05 129.9 + 3.73D-04 6.54D-05 + d= 0,ls=0.0,diis 4 -7233.7340831166 -3.53D-05 1.34D-05 5.84D-08 130.1 + 1.34D-05 5.84D-08 + d= 0,ls=0.0,diis 5 -7233.7340831510 -3.44D-08 8.54D-07 7.27D-11 130.3 + 8.54D-07 7.27D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7233.734083153513 - One electron energy = -9931.378215300472 - Coulomb energy = 2878.995100819551 - Exchange-Corr. energy = -181.350968672592 + Total DFT energy = -7233.734083151038 + One electron energy = -9931.378200249959 + Coulomb energy = 2878.995085335033 + Exchange-Corr. energy = -181.350968236112 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000036513 - Total iterative time = 11.5s + Total iterative time = 1.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.245216D+00 - MO Center= 2.5D-16, -4.4D-17, -1.1D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.245216D+00 + MO Center= 2.6D-16, -4.1D-17, 3.7D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.936398 1 Xe py 15 -0.727067 1 Xe pz - 11 0.575229 1 Xe py 12 -0.446637 1 Xe pz - 8 -0.168655 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-5.245216D+00 - MO Center= -7.2D-17, -1.9D-16, -5.8D-16, r^2= 1.9D-01 + 15 0.970637 1 Xe pz 13 0.671292 1 Xe px + 12 0.596262 1 Xe pz 10 0.412375 1 Xe px + 9 -0.174822 1 Xe pz 14 -0.156297 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.245216D+00 + MO Center= -1.7D-16, 3.5D-16, -4.1D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.924039 1 Xe pz 14 0.735038 1 Xe py - 12 0.567637 1 Xe pz 11 0.451534 1 Xe py - 9 -0.166429 1 Xe pz 13 -0.151882 1 Xe px - - Vector 19 Occ=2.000000D+00 E=-2.353432D+00 - MO Center= -1.8D-16, 6.6D-17, 2.2D-17, r^2= 2.5D-01 + 13 0.880581 1 Xe px 15 -0.677780 1 Xe pz + 10 0.540941 1 Xe px 14 -0.427071 1 Xe py + 12 -0.416360 1 Xe pz 11 -0.262349 1 Xe py + 7 -0.158602 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.353432D+00 + MO Center= -1.4D-16, -1.4D-16, 2.8D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.849228 1 Xe dxy 23 -0.741970 1 Xe dxy - 32 -0.251574 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.353432D+00 - MO Center= -3.9D-17, -1.5D-16, -2.5D-16, r^2= 2.5D-01 + 33 1.022874 1 Xe dzz 28 -0.802971 1 Xe dxx + 27 -0.410410 1 Xe dzz 22 0.322178 1 Xe dxx + 31 -0.219903 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.353432D+00 + MO Center= -6.2D-16, 2.6D-16, 7.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.849286 1 Xe dyz 26 -0.741993 1 Xe dyz - 29 0.252148 1 Xe dxy - - Vector 21 Occ=2.000000D+00 E=-2.353432D+00 - MO Center= -1.9D-15, 1.7D-16, 8.1D-16, r^2= 2.5D-01 + 31 1.055142 1 Xe dyy 28 -0.717810 1 Xe dxx + 25 -0.423357 1 Xe dyy 33 -0.337331 1 Xe dzz + 22 0.288009 1 Xe dxx + + Vector 21 Occ=1.000000D+00 E=-2.353432D+00 + MO Center= -1.5D-16, -2.6D-17, 2.2D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.861202 1 Xe dxz 24 -0.746774 1 Xe dxz - - Vector 22 Occ=2.000000D+00 E=-2.353432D+00 - MO Center= 1.1D-16, -6.7D-17, 5.6D-16, r^2= 2.5D-01 + 29 1.865028 1 Xe dxy 23 -0.748309 1 Xe dxy + + Vector 22 Occ=1.000000D+00 E=-2.353432D+00 + MO Center= -2.7D-16, -3.2D-16, -2.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.043461 1 Xe dzz 28 -0.755350 1 Xe dxx - 27 -0.418670 1 Xe dzz 22 0.303071 1 Xe dxx - 31 -0.288111 1 Xe dyy - - Vector 23 Occ=2.000000D+00 E=-2.353432D+00 - MO Center= 2.2D-16, 3.1D-16, -1.4D-17, r^2= 2.5D-01 + 32 1.445829 1 Xe dyz 30 1.180623 1 Xe dxz + 26 -0.580113 1 Xe dyz 24 -0.473704 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.353432D+00 + MO Center= -4.1D-16, 3.3D-16, 9.2D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.035977 1 Xe dyy 28 -0.765806 1 Xe dxx - 25 -0.415667 1 Xe dyy 22 0.307266 1 Xe dxx - 33 -0.270172 1 Xe dzz - - Vector 24 Occ=2.000000D+00 E=-6.741575D-01 - MO Center= -1.5D-16, -4.2D-15, -3.9D-15, r^2= 1.2D+00 + 30 1.445893 1 Xe dxz 32 -1.180854 1 Xe dyz + 24 -0.580139 1 Xe dxz 26 0.473797 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-6.741575D-01 + MO Center= 9.6D-15, -5.7D-15, -5.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.684835 1 Xe s 4 0.591733 1 Xe s - 6 -0.477748 1 Xe s 3 -0.277093 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.033390D-01 - MO Center= -9.7D-16, -4.5D-15, -2.9D-15, r^2= 1.8D+00 + 6 -0.477749 1 Xe s 3 -0.277093 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.033390D-01 + MO Center= 3.0D-15, 3.2D-15, -4.5D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.886930 1 Xe px 13 0.527073 1 Xe px - 10 0.237484 1 Xe px 19 0.230507 1 Xe px - 18 -0.225392 1 Xe pz 17 -0.198486 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-3.033390D-01 - MO Center= 1.6D-15, 1.3D-14, 3.5D-15, r^2= 1.8D+00 + 18 0.845639 1 Xe pz 15 0.502535 1 Xe pz + 17 -0.393806 1 Xe py 14 -0.234026 1 Xe py + 12 0.226428 1 Xe pz 21 0.219775 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.033390D-01 + MO Center= -1.8D-15, 6.6D-15, 4.7D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.885778 1 Xe py 14 0.526389 1 Xe py - 16 0.244138 1 Xe px 11 0.237176 1 Xe py - 20 0.230207 1 Xe py 18 0.180656 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-3.033390D-01 - MO Center= 7.3D-16, -3.3D-16, -3.0D-16, r^2= 1.8D+00 + 16 0.714023 1 Xe px 17 -0.572624 1 Xe py + 13 0.424320 1 Xe px 14 -0.340291 1 Xe py + 18 -0.197780 1 Xe pz 10 0.191186 1 Xe px + 19 0.185569 1 Xe px 11 -0.153325 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.033390D-01 + MO Center= 9.9D-15, -4.7D-15, -3.7D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.890733 1 Xe pz 15 0.529333 1 Xe pz - 12 0.238502 1 Xe pz 21 0.231495 1 Xe pz - 17 -0.229877 1 Xe py 16 0.174914 1 Xe px - + 17 0.627585 1 Xe py 16 0.600299 1 Xe px + 14 0.372953 1 Xe py 13 0.356738 1 Xe px + 18 0.350174 1 Xe pz 15 0.208097 1 Xe pz + 11 0.168042 1 Xe py 20 0.163105 1 Xe py + 10 0.160736 1 Xe px 19 0.156013 1 Xe px + Vector 28 Occ=0.000000D+00 E= 1.710807D-01 - MO Center= 8.9D-14, -7.5D-14, 9.4D-14, r^2= 4.1D+00 + MO Center= 1.3D-15, -2.9D-13, -1.3D-13, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.805427 1 Xe s 5 1.803323 1 Xe s @@ -35415,80 +61464,81 @@ set dft:direct F 39 -1.161216 1 Xe dzz 4 0.647950 1 Xe s 28 0.594143 1 Xe dxx 31 0.594143 1 Xe dyy 33 0.594143 1 Xe dzz 3 -0.387905 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.317544D-01 - MO Center= 4.3D-15, -4.3D-14, -1.8D-14, r^2= 5.0D+00 + MO Center= 1.4D-13, 9.6D-14, 1.7D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.117955 1 Xe px 16 1.020173 1 Xe px - 20 -0.695173 1 Xe py 17 0.634369 1 Xe py - 13 0.411102 1 Xe px 14 0.255633 1 Xe py - 21 0.239457 1 Xe pz 18 -0.218513 1 Xe pz - 10 0.175594 1 Xe px - + 19 -1.083590 1 Xe px 16 0.988813 1 Xe px + 20 -0.768465 1 Xe py 17 0.701251 1 Xe py + 13 0.398464 1 Xe px 14 0.282585 1 Xe py + 10 0.170196 1 Xe px 21 -0.160388 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 2.317544D-01 - MO Center= -2.3D-15, 2.5D-14, -9.2D-14, r^2= 5.0D+00 + MO Center= -3.2D-15, -9.2D-15, 1.1D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.283205 1 Xe pz 18 1.170969 1 Xe pz - 15 0.471868 1 Xe pz 19 -0.356043 1 Xe px - 16 0.324902 1 Xe px 12 0.201549 1 Xe pz - + 21 -1.327422 1 Xe pz 18 1.211319 1 Xe pz + 15 0.488128 1 Xe pz 12 0.208494 1 Xe pz + Vector 31 Occ=0.000000D+00 E= 2.317544D-01 - MO Center= 1.0D-13, 1.2D-13, -7.3D-15, r^2= 5.0D+00 + MO Center= -1.2D-13, 2.3D-13, 3.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.135833 1 Xe py 17 1.036487 1 Xe py - 19 0.643303 1 Xe px 16 -0.587036 1 Xe px - 14 0.417675 1 Xe py 21 -0.294066 1 Xe pz - 18 0.268346 1 Xe pz 13 -0.236559 1 Xe px - 11 0.178402 1 Xe py - + 20 -1.087038 1 Xe py 17 0.991961 1 Xe py + 19 0.778538 1 Xe px 16 -0.710443 1 Xe px + 14 0.399733 1 Xe py 13 -0.286289 1 Xe px + 11 0.170738 1 Xe py + Vector 32 Occ=0.000000D+00 E= 2.948175D-01 - MO Center= -6.1D-15, 2.0D-14, 1.6D-14, r^2= 1.9D+00 + MO Center= -3.6D-14, -2.5D-14, -3.9D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.380881 1 Xe dyz 35 -1.009647 1 Xe dxy - 32 0.470193 1 Xe dyz 29 -0.343787 1 Xe dxy - 36 0.337551 1 Xe dxz 39 0.274492 1 Xe dzz - 37 -0.234878 1 Xe dyy 26 -0.167625 1 Xe dyz - + 34 0.896276 1 Xe dxx 39 -0.795962 1 Xe dzz + 38 -0.463331 1 Xe dyz 35 0.442109 1 Xe dxy + 28 0.305184 1 Xe dxx 33 -0.271027 1 Xe dzz + 32 -0.157765 1 Xe dyz 29 0.150539 1 Xe dxy + Vector 33 Occ=0.000000D+00 E= 2.948175D-01 - MO Center= -3.9D-14, 8.0D-15, -3.1D-14, r^2= 1.9D+00 + MO Center= -7.0D-15, 7.3D-15, 6.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.482076 1 Xe dxy 38 1.045912 1 Xe dyz - 29 0.504651 1 Xe dxy 32 0.356136 1 Xe dyz - 23 -0.179909 1 Xe dxy - + 37 0.954038 1 Xe dyy 35 0.604623 1 Xe dxy + 39 -0.542539 1 Xe dzz 38 0.436625 1 Xe dyz + 34 -0.411499 1 Xe dxx 31 0.324852 1 Xe dyy + 29 0.205876 1 Xe dxy 33 -0.184736 1 Xe dzz + Vector 34 Occ=0.000000D+00 E= 2.948175D-01 - MO Center= -7.4D-14, 2.2D-14, 5.7D-14, r^2= 1.9D+00 + MO Center= 1.9D-15, 8.7D-16, 1.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.776009 1 Xe dxz 30 0.604735 1 Xe dxz - 38 -0.307464 1 Xe dyz 24 -0.215590 1 Xe dxz - 35 0.210741 1 Xe dxy - + 35 1.412216 1 Xe dxy 38 0.748537 1 Xe dyz + 29 0.480863 1 Xe dxy 36 0.448037 1 Xe dxz + 37 -0.404541 1 Xe dyy 39 0.322652 1 Xe dzz + 32 0.254879 1 Xe dyz 23 -0.171429 1 Xe dxy + 30 0.152558 1 Xe dxz + Vector 35 Occ=0.000000D+00 E= 2.948175D-01 - MO Center= 3.1D-15, -1.0D-14, 5.4D-15, r^2= 1.9D+00 + MO Center= 6.9D-16, 5.3D-16, -3.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.993345 1 Xe dzz 37 -0.639124 1 Xe dyy - 38 -0.441634 1 Xe dyz 34 -0.354220 1 Xe dxx - 33 0.338236 1 Xe dzz 31 -0.217623 1 Xe dyy - 35 0.209397 1 Xe dxy 36 -0.155138 1 Xe dxz - 32 -0.150377 1 Xe dyz - + 38 1.434598 1 Xe dyz 36 -0.811191 1 Xe dxz + 35 -0.523670 1 Xe dxy 32 0.488484 1 Xe dyz + 34 0.321098 1 Xe dxx 30 -0.276213 1 Xe dxz + 39 -0.194758 1 Xe dzz 29 -0.178311 1 Xe dxy + 26 -0.174146 1 Xe dyz + Vector 36 Occ=0.000000D+00 E= 2.948175D-01 - MO Center= -7.6D-14, -7.5D-14, -1.9D-14, r^2= 1.9D+00 + MO Center= -4.3D-15, -2.4D-15, 4.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.986072 1 Xe dxx 37 -0.793489 1 Xe dyy - 28 0.335760 1 Xe dxx 31 -0.270185 1 Xe dyy - 39 -0.192584 1 Xe dzz - + 36 1.563601 1 Xe dxz 35 -0.688994 1 Xe dxy + 30 0.532410 1 Xe dxz 38 0.529745 1 Xe dyz + 29 -0.234604 1 Xe dxy 24 -0.189805 1 Xe dxz + 32 0.180379 1 Xe dyz 39 -0.177491 1 Xe dzz + Vector 37 Occ=0.000000D+00 E= 1.224389D+00 - MO Center= -6.2D-16, 3.4D-16, -1.2D-15, r^2= 2.8D+00 + MO Center= 1.8D-15, 1.4D-15, 1.2D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.911543 1 Xe s 34 -2.762079 1 Xe dxx @@ -35496,22 +61546,337 @@ set dft:direct F 28 1.488098 1 Xe dxx 31 1.488098 1 Xe dyy 33 1.488098 1 Xe dzz 5 -1.293997 1 Xe s 4 1.213821 1 Xe s 2 -0.153965 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.245216D+00 + MO Center= 5.5D-16, -1.6D-16, 1.7D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.144951 1 Xe pz 12 0.703343 1 Xe pz + 14 0.280658 1 Xe py 9 -0.206218 1 Xe pz + 11 0.172408 1 Xe py 13 0.165880 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.245216D+00 + MO Center= -4.6D-16, -1.8D-16, -1.5D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.178641 1 Xe px 10 0.724038 1 Xe px + 7 -0.212286 1 Xe px 15 -0.166396 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.353432D+00 + MO Center= 1.3D-16, -2.1D-16, 4.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.073037 1 Xe dzz 28 -0.617404 1 Xe dxx + 31 -0.455633 1 Xe dyy 27 -0.430537 1 Xe dzz + 22 0.247722 1 Xe dxx 25 0.182815 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.353432D+00 + MO Center= -1.8D-16, -9.6D-17, -2.9D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.975936 1 Xe dyy 28 -0.883197 1 Xe dxx + 25 -0.391577 1 Xe dyy 22 0.354367 1 Xe dxx + + Vector 21 Occ=1.000000D+00 E=-2.353432D+00 + MO Center= -4.9D-16, 8.3D-17, -8.3D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.832906 1 Xe dxy 23 -0.735421 1 Xe dxy + 30 -0.273495 1 Xe dxz 32 0.217463 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.353432D+00 + MO Center= -1.5D-16, 2.5D-16, 2.2D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.735238 1 Xe dyz 26 -0.696233 1 Xe dyz + 30 -0.618780 1 Xe dxz 29 -0.299331 1 Xe dxy + 24 0.248274 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.353432D+00 + MO Center= -4.1D-16, -1.3D-16, 2.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.738806 1 Xe dxz 24 -0.697665 1 Xe dxz + 32 0.652862 1 Xe dyz 26 -0.261949 1 Xe dyz + 29 0.182755 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-6.741575D-01 + MO Center= 1.0D-14, -6.7D-15, -4.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.684835 1 Xe s 4 0.591733 1 Xe s + 6 -0.477749 1 Xe s 3 -0.277093 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.033390D-01 + MO Center= 8.2D-15, -8.3D-15, 6.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.825054 1 Xe px 13 0.490302 1 Xe px + 17 0.343772 1 Xe py 18 -0.279196 1 Xe pz + 10 0.220916 1 Xe px 19 0.214425 1 Xe px + 14 0.204292 1 Xe py 15 -0.165917 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.033390D-01 + MO Center= 2.6D-15, -8.1D-15, 2.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.891188 1 Xe pz 15 0.529603 1 Xe pz + 16 0.284519 1 Xe px 12 0.238624 1 Xe pz + 21 0.231613 1 Xe pz 13 0.169080 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.033390D-01 + MO Center= -1.3D-15, 4.7D-15, 7.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.870051 1 Xe py 14 0.517042 1 Xe py + 16 -0.339379 1 Xe px 11 0.232964 1 Xe py + 20 0.226120 1 Xe py 13 -0.201682 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.710807D-01 + MO Center= -3.3D-14, 8.8D-15, -1.8D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.805427 1 Xe s 5 1.803323 1 Xe s + 34 -1.161216 1 Xe dxx 37 -1.161216 1 Xe dyy + 39 -1.161216 1 Xe dzz 4 0.647950 1 Xe s + 28 0.594143 1 Xe dxx 31 0.594143 1 Xe dyy + 33 0.594143 1 Xe dzz 3 -0.387905 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.317544D-01 + MO Center= 9.4D-15, 1.9D-14, 6.9D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.187687 1 Xe pz 18 1.083806 1 Xe pz + 15 0.436744 1 Xe pz 20 0.437568 1 Xe py + 19 0.434008 1 Xe px 17 -0.399297 1 Xe py + 16 -0.396047 1 Xe px 12 0.186546 1 Xe pz + 14 -0.160905 1 Xe py 13 -0.159596 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 2.317544D-01 + MO Center= 1.1D-14, 1.2D-14, 8.2D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.844753 1 Xe px 20 -0.834879 1 Xe py + 16 0.770866 1 Xe px 17 0.761856 1 Xe py + 21 -0.616279 1 Xe pz 18 0.562376 1 Xe pz + 13 0.310638 1 Xe px 14 0.307007 1 Xe py + 15 0.226622 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 2.317544D-01 + MO Center= 1.5D-15, -2.4D-14, 2.0D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.949705 1 Xe py 19 -0.942581 1 Xe px + 17 -0.866639 1 Xe py 16 0.860138 1 Xe px + 14 -0.349232 1 Xe py 13 0.346612 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 2.948175D-01 + MO Center= 2.3D-14, 1.2D-14, -2.3D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.954339 1 Xe dyz 34 0.841353 1 Xe dxx + 36 -0.501279 1 Xe dxz 39 -0.449195 1 Xe dzz + 37 -0.392158 1 Xe dyy 32 0.324955 1 Xe dyz + 28 0.286483 1 Xe dxx 30 -0.170687 1 Xe dxz + 33 -0.152952 1 Xe dzz + + Vector 33 Occ=0.000000D+00 E= 2.948175D-01 + MO Center= 9.1D-16, -1.1D-14, -5.2D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.894343 1 Xe dyy 39 -0.850613 1 Xe dzz + 36 0.422170 1 Xe dxz 31 0.304526 1 Xe dyy + 33 -0.289636 1 Xe dzz 38 0.210088 1 Xe dyz + 35 -0.177074 1 Xe dxy + + Vector 34 Occ=0.000000D+00 E= 2.948175D-01 + MO Center= -2.6D-15, 3.7D-15, 7.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.504881 1 Xe dyz 34 -0.540569 1 Xe dxx + 32 0.512416 1 Xe dyz 39 0.367405 1 Xe dzz + 35 0.352340 1 Xe dxy 28 -0.184065 1 Xe dxx + 26 -0.182677 1 Xe dyz 37 0.173164 1 Xe dyy + + Vector 35 Occ=0.000000D+00 E= 2.948175D-01 + MO Center= -1.5D-14, 1.6D-15, 6.7D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.730666 1 Xe dxy 29 0.589296 1 Xe dxy + 36 0.356386 1 Xe dxz 34 0.215393 1 Xe dxx + 23 -0.210085 1 Xe dxy 39 -0.170420 1 Xe dzz + 38 -0.164895 1 Xe dyz + + Vector 36 Occ=0.000000D+00 E= 2.948175D-01 + MO Center= -1.7D-14, -4.3D-15, -4.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.657307 1 Xe dxz 30 0.564317 1 Xe dxz + 35 -0.371775 1 Xe dxy 37 -0.340290 1 Xe dyy + 38 0.239932 1 Xe dyz 34 0.230317 1 Xe dxx + 24 -0.201180 1 Xe dxz + + Vector 37 Occ=0.000000D+00 E= 1.224389D+00 + MO Center= 1.2D-15, -7.5D-16, -5.8D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.911543 1 Xe s 34 -2.762079 1 Xe dxx + 37 -2.762079 1 Xe dyy 39 -2.762079 1 Xe dzz + 28 1.488098 1 Xe dxx 31 1.488098 1 Xe dyy + 33 1.488098 1 Xe dzz 5 -1.293997 1 Xe s + 4 1.213821 1 Xe s 2 -0.153965 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 13.4s wall: 13.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 8 9 14 + overlap 1.000 1.000 0.982 0.902 0.909 1.000 0.913 0.973 0.932 0.771 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 12 13 11 15 16 17 18 19 20 + overlap 0.672 0.751 0.603 0.726 1.000 0.916 0.832 0.817 0.973 0.972 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 23 22 24 26 27 25 28 30 29 + overlap 0.982 0.861 0.845 1.000 0.815 0.860 0.699 1.000 0.925 0.938 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 34 33 35 32 36 37 38 39 + overlap 0.987 0.644 0.804 0.739 0.804 0.899 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.56E-4 2.58E-4 2.58E-4 5.17E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.2 1.2 1.2 1.2 1.2 1.2 0.24 0.0 0.0 0.0 +dft:xcrho 45 51 60 0.30 0.31 0.32 0.30 0.31 0.32 5.36E-3 0.0 0.0 0.0 +dft:tabcd 45 50 58 0.20 0.20 0.21 0.20 0.20 0.21 3.65E-3 0.0 0.0 0.0 +dft:ebf 45 51 60 4.50E-2 4.75E-2 5.20E-2 4.86E-2 4.98E-2 5.21E-2 8.68E-4 0.0 0.0 0.0 +dft:excf 45 50 58 9.20E-2 9.75E-2 0.10 9.31E-2 9.93E-2 0.11 1.82E-3 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.75E-3 2.00E-3 2.79E-3 2.79E-3 2.79E-3 2.53E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.12E-5 4.24E-5 4.51E-5 9.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 3.00E-3 3.00E-3 3.00E-3 1.61E-3 1.61E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 5.10E-3 5.10E-3 5.10E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.2 1.2 1.2 1.2 1.2 1.2 0.24 0.0 0.0 0.0 +dft:dgemm 76 76 76 6.00E-3 6.50E-3 7.00E-3 4.76E-3 4.85E-3 4.89E-3 6.44E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 1.00E-2 1.20E-2 1.25E-2 1.25E-2 1.25E-2 1.25E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.28D+02 + with a timing overhead of 1.64D-04s + + + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.540000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F T 0.000000 0.000000 + 37 F F T T F 0.000000 1.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 T T F F F 1.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -35529,12 +61894,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -35546,7 +61913,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -35561,7 +61928,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -35570,18 +61937,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.54000000 Hartree-Fock Exchange - 1.00000000 M06-2X (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -35590,128 +61951,146 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 130.5 + Time prior to 1st pass: 130.5 - Time after variat. SCF: 1541.7 - Time prior to 1st pass: 1541.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.4478215235 -7.23D+03 1.38D-02 9.43D+00 1544.3 - d= 0,ls=0.0,diis 2 -7234.4556442491 -7.82D-03 1.90D-03 1.11D-03 1546.9 - d= 0,ls=0.0,diis 3 -7234.4557429083 -9.87D-05 6.23D-04 1.57D-04 1549.5 - d= 0,ls=0.0,diis 4 -7234.4557598368 -1.69D-05 2.33D-05 2.01D-07 1552.1 - d= 0,ls=0.0,diis 5 -7234.4557598609 -2.41D-08 3.29D-06 9.20D-10 1554.7 + d= 0,ls=0.0,diis 1 -7234.4478210206 -7.23D+03 6.89D-03 2.36D+00 130.8 + 6.89D-03 2.36D+00 + d= 0,ls=0.0,diis 2 -7234.4556438128 -7.82D-03 9.52D-04 2.79D-04 131.0 + 9.52D-04 2.79D-04 + d= 0,ls=0.0,diis 3 -7234.4557429188 -9.91D-05 3.11D-04 3.93D-05 131.3 + 3.11D-04 3.93D-05 + d= 0,ls=0.0,diis 4 -7234.4557598399 -1.69D-05 1.17D-05 5.02D-08 131.5 + 1.17D-05 5.02D-08 + d= 0,ls=0.0,diis 5 -7234.4557598641 -2.41D-08 1.65D-06 2.30D-10 131.7 + 1.65D-06 2.30D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.455759860885 - One electron energy = -9931.716495160079 - Coulomb energy = 2879.304516779428 - Exchange-Corr. energy = -182.043781480234 + Total DFT energy = -7234.455759864089 + One electron energy = -9931.716491558054 + Coulomb energy = 2879.304513069106 + Exchange-Corr. energy = -182.043781375142 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000033201 - Total iterative time = 12.9s + Total iterative time = 1.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.529627D+00 - MO Center= -2.3D-16, 1.7D-18, -6.2D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.529627D+00 + MO Center= -1.7D-16, 2.7D-16, 1.4D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.842585 1 Xe pz 13 0.796512 1 Xe px - 12 -0.517944 1 Xe pz 10 0.489622 1 Xe px - 14 0.264583 1 Xe py 11 0.162642 1 Xe py - 9 0.151868 1 Xe pz - - Vector 18 Occ=2.000000D+00 E=-5.529627D+00 - MO Center= 1.3D-16, 2.3D-16, -1.6D-16, r^2= 1.9D-01 + 14 0.996861 1 Xe py 13 0.623679 1 Xe px + 11 0.612779 1 Xe py 10 0.383381 1 Xe px + 8 -0.179674 1 Xe py 15 0.177981 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.529627D+00 + MO Center= -3.5D-16, -1.4D-16, -8.5D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.158808 1 Xe py 11 0.712329 1 Xe py - 13 -0.210951 1 Xe px 8 -0.208864 1 Xe py - 15 0.164466 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.556630D+00 - MO Center= -8.4D-16, 1.1D-16, 7.5D-17, r^2= 2.5D-01 + 15 -0.820614 1 Xe pz 13 0.787988 1 Xe px + 12 -0.504438 1 Xe pz 10 0.484383 1 Xe px + 14 -0.346485 1 Xe py 11 -0.212987 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.556630D+00 + MO Center= 6.7D-17, -3.7D-17, 5.9D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.860261 1 Xe dxy 23 -0.741274 1 Xe dxy - 32 -0.167314 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.556630D+00 - MO Center= 9.1D-18, 6.8D-17, 6.6D-17, r^2= 2.5D-01 + 33 0.993163 1 Xe dzz 28 -0.856631 1 Xe dxx + 27 -0.395754 1 Xe dzz 22 0.341349 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.556630D+00 + MO Center= -1.6D-16, -2.3D-16, 1.4D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.858777 1 Xe dyz 26 -0.740682 1 Xe dyz - 29 0.167600 1 Xe dxy - - Vector 21 Occ=2.000000D+00 E=-2.556630D+00 - MO Center= -3.5D-16, 1.9D-17, -2.2D-16, r^2= 2.5D-01 + 29 1.671845 1 Xe dxy 23 -0.666194 1 Xe dxy + 30 -0.562465 1 Xe dxz 32 0.485510 1 Xe dyz + 24 0.224130 1 Xe dxz 31 0.216509 1 Xe dyy + 26 -0.193465 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.556630D+00 + MO Center= 4.5D-16, -8.7D-16, 1.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.866131 1 Xe dxz 24 -0.743613 1 Xe dxz - - Vector 22 Occ=2.000000D+00 E=-2.556630D+00 - MO Center= 1.1D-16, 3.3D-17, 2.5D-16, r^2= 2.5D-01 + 31 1.007105 1 Xe dyy 28 -0.628313 1 Xe dxx + 32 -0.538576 1 Xe dyz 25 -0.401310 1 Xe dyy + 33 -0.378792 1 Xe dzz 30 0.266890 1 Xe dxz + 22 0.250369 1 Xe dxx 26 0.214611 1 Xe dyz + 27 0.150940 1 Xe dzz + + Vector 22 Occ=1.000000D+00 E=-2.556630D+00 + MO Center= 1.4D-16, 3.2D-17, 1.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.014054 1 Xe dzz 31 -0.824485 1 Xe dyy - 27 -0.404078 1 Xe dzz 25 0.328539 1 Xe dyy - 28 -0.189569 1 Xe dxx - - Vector 23 Occ=2.000000D+00 E=-2.556630D+00 - MO Center= 2.0D-16, 2.0D-17, 6.3D-17, r^2= 2.5D-01 + 30 1.745933 1 Xe dxz 24 -0.695716 1 Xe dxz + 29 0.478891 1 Xe dxy 32 0.444895 1 Xe dyz + 23 -0.190828 1 Xe dxy 26 -0.177281 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.556630D+00 + MO Center= 3.6D-16, -2.7D-16, -6.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.061522 1 Xe dxx 31 -0.694850 1 Xe dyy - 22 -0.422994 1 Xe dxx 33 -0.366673 1 Xe dzz - 25 0.276883 1 Xe dyy - - Vector 24 Occ=2.000000D+00 E=-8.210835D-01 - MO Center= -6.0D-15, 2.6D-15, -1.0D-15, r^2= 1.2D+00 + 32 1.661888 1 Xe dyz 26 -0.662226 1 Xe dyz + 29 -0.664249 1 Xe dxy 31 0.282810 1 Xe dyy + 23 0.264689 1 Xe dxy 30 -0.213699 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-8.210835D-01 + MO Center= -3.4D-15, -4.9D-16, -3.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.691482 1 Xe s 4 0.586397 1 Xe s - 6 -0.447270 1 Xe s 3 -0.286009 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.994628D-01 - MO Center= -6.4D-16, 4.0D-16, -1.4D-15, r^2= 1.7D+00 + 6 -0.447269 1 Xe s 3 -0.286009 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.994628D-01 + MO Center= -3.7D-16, -5.1D-16, 4.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.831173 1 Xe pz 15 0.493583 1 Xe pz - 16 -0.452848 1 Xe px 13 -0.268919 1 Xe px - 12 0.222654 1 Xe pz 21 0.203767 1 Xe pz - - Vector 26 Occ=2.000000D+00 E=-3.994628D-01 - MO Center= 3.2D-15, -1.1D-15, 1.7D-15, r^2= 1.7D+00 + 17 0.696267 1 Xe py 16 -0.570538 1 Xe px + 14 0.413470 1 Xe py 13 -0.338808 1 Xe px + 18 0.293026 1 Xe pz 11 0.186515 1 Xe py + 15 0.174011 1 Xe pz 20 0.170694 1 Xe py + 10 -0.152835 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.994628D-01 + MO Center= 1.2D-15, -1.1D-15, 2.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.829462 1 Xe px 13 0.492567 1 Xe px - 18 0.450560 1 Xe pz 15 0.267560 1 Xe pz - 10 0.222196 1 Xe px 19 0.203347 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-3.994628D-01 - MO Center= 9.8D-16, -2.2D-15, -7.3D-16, r^2= 1.7D+00 + 18 0.892434 1 Xe pz 15 0.529963 1 Xe pz + 17 -0.303181 1 Xe py 12 0.239065 1 Xe pz + 21 0.218785 1 Xe pz 14 -0.180041 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.994628D-01 + MO Center= 7.5D-16, 2.5D-15, 2.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.943804 1 Xe py 14 0.560468 1 Xe py - 11 0.252825 1 Xe py 20 0.231379 1 Xe py - + 16 0.750230 1 Xe px 17 0.565207 1 Xe py + 13 0.445516 1 Xe px 14 0.335642 1 Xe py + 10 0.200971 1 Xe px 19 0.183923 1 Xe px + 11 0.151407 1 Xe py + Vector 28 Occ=0.000000D+00 E= 2.097138D-01 - MO Center= -1.7D-13, -3.9D-13, -2.0D-13, r^2= 4.2D+00 + MO Center= -4.3D-14, 1.4D-13, -4.3D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.023228 1 Xe s 5 1.739494 1 Xe s @@ -35719,78 +62098,75 @@ set dft:direct F 39 -1.264667 1 Xe dzz 4 0.727111 1 Xe s 28 0.666780 1 Xe dxx 31 0.666780 1 Xe dyy 33 0.666780 1 Xe dzz 3 -0.389816 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.507884D-01 - MO Center= 4.7D-14, 4.2D-13, 1.5D-13, r^2= 5.0D+00 + MO Center= -5.4D-15, -8.4D-15, 4.0D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.258693 1 Xe py 17 -1.139438 1 Xe py - 14 -0.458723 1 Xe py 21 0.437587 1 Xe pz - 18 -0.396128 1 Xe pz 11 -0.196144 1 Xe py - 15 -0.159476 1 Xe pz - + 21 1.305254 1 Xe pz 18 -1.181587 1 Xe pz + 15 -0.475692 1 Xe pz 19 -0.288459 1 Xe px + 16 0.261129 1 Xe px 12 -0.203400 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 2.507884D-01 - MO Center= 1.2D-13, -1.4D-14, 3.7D-14, r^2= 5.0D+00 + MO Center= 2.4D-15, -5.9D-16, 4.3D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.241781 1 Xe px 16 -1.124127 1 Xe px - 13 -0.452559 1 Xe px 21 0.415973 1 Xe pz - 18 -0.376562 1 Xe pz 20 -0.284157 1 Xe py - 17 0.257235 1 Xe py 10 -0.193509 1 Xe px - 15 -0.151599 1 Xe pz - + 19 1.234147 1 Xe px 16 -1.117217 1 Xe px + 13 -0.449777 1 Xe px 20 0.424958 1 Xe py + 17 -0.384695 1 Xe py 21 0.303464 1 Xe pz + 18 -0.274712 1 Xe pz 10 -0.192319 1 Xe px + 14 -0.154873 1 Xe py + Vector 31 Occ=0.000000D+00 E= 2.507884D-01 - MO Center= -6.5D-16, -1.4D-15, 8.7D-15, r^2= 5.0D+00 + MO Center= 4.9D-14, -1.4D-13, -5.1D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.196362 1 Xe pz 18 -1.083012 1 Xe pz - 19 -0.483501 1 Xe px 15 -0.436007 1 Xe pz - 16 0.437691 1 Xe px 20 -0.361585 1 Xe py - 17 0.327326 1 Xe py 12 -0.186431 1 Xe pz - 13 0.176209 1 Xe px - - Vector 32 Occ=0.000000D+00 E= 3.532355D-01 - MO Center= -4.1D-16, 1.8D-15, -2.4D-15, r^2= 1.9D+00 + 20 1.267401 1 Xe py 17 -1.147321 1 Xe py + 14 -0.461897 1 Xe py 19 -0.435282 1 Xe px + 16 0.394041 1 Xe px 11 -0.197501 1 Xe py + 13 0.158636 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 3.532354D-01 + MO Center= 1.5D-15, 1.1D-14, 8.6D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.996842 1 Xe dzz 34 -0.781979 1 Xe dxx - 33 0.338244 1 Xe dzz 28 -0.265338 1 Xe dxx - 37 -0.214862 1 Xe dyy - - Vector 33 Occ=0.000000D+00 E= 3.532355D-01 - MO Center= 2.5D-15, -1.1D-14, -3.7D-15, r^2= 1.9D+00 + 35 1.811294 1 Xe dxy 29 0.614600 1 Xe dxy + 23 -0.217920 1 Xe dxy + + Vector 33 Occ=0.000000D+00 E= 3.532354D-01 + MO Center= -2.1D-15, -9.3D-16, -9.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.741267 1 Xe dxy 29 0.590839 1 Xe dxy - 36 0.513602 1 Xe dxz 23 -0.209495 1 Xe dxy - 30 0.174273 1 Xe dxz - - Vector 34 Occ=0.000000D+00 E= 3.532355D-01 - MO Center= 8.3D-16, -3.0D-15, 1.7D-16, r^2= 1.9D+00 + 36 1.408370 1 Xe dxz 38 1.145480 1 Xe dyz + 30 0.477882 1 Xe dxz 32 0.388679 1 Xe dyz + 24 -0.169443 1 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.532354D-01 + MO Center= -1.1D-15, -5.7D-16, 9.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.026947 1 Xe dyy 34 -0.699406 1 Xe dxx - 31 0.348459 1 Xe dyy 39 -0.327540 1 Xe dzz - 28 -0.237319 1 Xe dxx - - Vector 35 Occ=0.000000D+00 E= 3.532355D-01 - MO Center= 1.8D-15, -1.4D-15, 7.1D-15, r^2= 1.9D+00 + 38 1.411040 1 Xe dyz 36 -1.139539 1 Xe dxz + 32 0.478787 1 Xe dyz 30 -0.386663 1 Xe dxz + 26 -0.169765 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.532354D-01 + MO Center= 1.1D-15, 7.3D-17, 6.9D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.321748 1 Xe dyz 36 -1.177143 1 Xe dxz - 32 0.448489 1 Xe dyz 35 0.411659 1 Xe dxy - 30 -0.399423 1 Xe dxz 26 -0.159022 1 Xe dyz - - Vector 36 Occ=0.000000D+00 E= 3.532355D-01 - MO Center= -1.4D-15, -3.9D-15, 1.3D-15, r^2= 1.9D+00 + 34 0.980133 1 Xe dxx 39 -0.815044 1 Xe dzz + 28 0.332574 1 Xe dxx 33 -0.276557 1 Xe dzz + 37 -0.165089 1 Xe dyy + + Vector 36 Occ=0.000000D+00 E= 3.532354D-01 + MO Center= 1.4D-16, -8.8D-17, 7.2D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.285745 1 Xe dxz 38 1.244829 1 Xe dyz - 30 0.436273 1 Xe dxz 32 0.422390 1 Xe dyz - 35 -0.318397 1 Xe dxy 24 -0.154690 1 Xe dxz - + 37 1.036446 1 Xe dyy 39 -0.661194 1 Xe dzz + 34 -0.375252 1 Xe dxx 31 0.351682 1 Xe dyy + 33 -0.224353 1 Xe dzz + Vector 37 Occ=0.000000D+00 E= 1.226306D+00 - MO Center= 7.7D-16, 2.9D-15, 8.5D-16, r^2= 2.8D+00 + MO Center= -2.2D-16, -1.4D-15, 6.0D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.789631 1 Xe s 34 -2.752550 1 Xe dxx @@ -35798,22 +62174,337 @@ set dft:direct F 28 1.581644 1 Xe dxx 31 1.581644 1 Xe dyy 33 1.581644 1 Xe dzz 5 -1.444164 1 Xe s 4 1.395808 1 Xe s 2 -0.151659 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.529627D+00 + MO Center= 2.6D-16, 1.5D-16, -2.8D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.125409 1 Xe py 11 0.691798 1 Xe py + 15 0.373627 1 Xe pz 12 0.229672 1 Xe pz + 8 -0.202844 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.529627D+00 + MO Center= 8.0D-16, -1.0D-16, 1.8D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.172586 1 Xe px 10 0.720798 1 Xe px + 7 -0.211347 1 Xe px 15 0.196374 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.556630D+00 + MO Center= 1.4D-17, -3.4D-16, -1.9D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.072949 1 Xe dyy 33 -0.603197 1 Xe dzz + 28 -0.469752 1 Xe dxx 25 -0.427547 1 Xe dyy + 27 0.240361 1 Xe dzz 22 0.187186 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.556630D+00 + MO Center= 4.5D-16, -1.5D-17, 3.8D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.866036 1 Xe dxx 33 -0.778938 1 Xe dzz + 30 0.752367 1 Xe dxz 32 0.434275 1 Xe dyz + 22 -0.345097 1 Xe dxx 27 0.310390 1 Xe dzz + 24 -0.299802 1 Xe dxz 26 -0.173049 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.556630D+00 + MO Center= -1.7D-17, -1.4D-17, 2.0D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.406895 1 Xe dxz 32 -1.178933 1 Xe dyz + 24 -0.560617 1 Xe dxz 26 0.469779 1 Xe dyz + 33 0.188466 1 Xe dzz 28 -0.150548 1 Xe dxx + + Vector 22 Occ=1.000000D+00 E=-2.556630D+00 + MO Center= 2.2D-16, 3.8D-16, -1.1D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.589692 1 Xe dxy 32 -0.728510 1 Xe dyz + 23 -0.633458 1 Xe dxy 30 -0.536820 1 Xe dxz + 26 0.290296 1 Xe dyz 24 0.213911 1 Xe dxz + 33 -0.204452 1 Xe dzz 28 0.168065 1 Xe dxx + + Vector 23 Occ=1.000000D+00 E=-2.556630D+00 + MO Center= 6.4D-16, -4.7D-17, 2.7D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.174341 1 Xe dyz 29 0.974382 1 Xe dxy + 30 0.803049 1 Xe dxz 26 -0.467949 1 Xe dyz + 23 -0.388270 1 Xe dxy 28 -0.375933 1 Xe dxx + 33 0.339131 1 Xe dzz 24 -0.319998 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-8.210835D-01 + MO Center= -3.5D-15, 5.8D-16, -3.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.691482 1 Xe s 4 0.586397 1 Xe s + 6 -0.447269 1 Xe s 3 -0.286009 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.994628D-01 + MO Center= -9.4D-16, 2.8D-16, -1.1D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.914758 1 Xe py 14 0.543219 1 Xe py + 11 0.245045 1 Xe py 18 0.238526 1 Xe pz + 20 0.224258 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.994628D-01 + MO Center= 7.2D-16, -9.0D-16, 2.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.899572 1 Xe pz 15 0.534201 1 Xe pz + 17 -0.243622 1 Xe py 12 0.240977 1 Xe pz + 21 0.220535 1 Xe pz 16 0.166085 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.994628D-01 + MO Center= 1.6D-15, 1.8D-16, -5.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.930641 1 Xe px 13 0.552651 1 Xe px + 10 0.249299 1 Xe px 19 0.228152 1 Xe px + 18 -0.173325 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 2.097138D-01 + MO Center= -4.2D-14, 3.3D-14, -2.2D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.023228 1 Xe s 5 1.739494 1 Xe s + 34 -1.264667 1 Xe dxx 37 -1.264667 1 Xe dyy + 39 -1.264667 1 Xe dzz 4 0.727111 1 Xe s + 28 0.666780 1 Xe dxx 31 0.666780 1 Xe dyy + 33 0.666780 1 Xe dzz 3 -0.389816 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.507884D-01 + MO Center= -1.6D-14, 4.4D-14, 1.3D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.230090 1 Xe py 17 -1.113544 1 Xe py + 21 0.513554 1 Xe pz 18 -0.464897 1 Xe pz + 14 -0.448299 1 Xe py 11 -0.191687 1 Xe py + 15 -0.187161 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.507884D-01 + MO Center= -6.8D-14, -7.9D-14, 1.6D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.143422 1 Xe pz 18 -1.035088 1 Xe pz + 20 -0.528523 1 Xe py 17 0.478448 1 Xe py + 19 -0.457218 1 Xe px 15 -0.416713 1 Xe pz + 16 0.413898 1 Xe px 14 0.192617 1 Xe py + 12 -0.178181 1 Xe pz 13 0.166630 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.507884D-01 + MO Center= 1.0D-13, 7.7D-15, 2.4D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.252122 1 Xe px 16 -1.133489 1 Xe px + 21 0.473970 1 Xe pz 13 -0.456328 1 Xe px + 18 -0.429063 1 Xe pz 10 -0.195120 1 Xe px + 15 -0.172735 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 3.532354D-01 + MO Center= 3.3D-15, 4.0D-15, -3.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.384473 1 Xe dxy 38 -1.154993 1 Xe dyz + 29 0.469773 1 Xe dxy 32 -0.391907 1 Xe dyz + 36 0.231624 1 Xe dxz 23 -0.166568 1 Xe dxy + + Vector 33 Occ=0.000000D+00 E= 3.532354D-01 + MO Center= 9.0D-15, 2.8D-15, 1.1D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.295695 1 Xe dyz 35 0.936110 1 Xe dxy + 36 0.865619 1 Xe dxz 32 0.439649 1 Xe dyz + 29 0.317637 1 Xe dxy 30 0.293718 1 Xe dxz + 26 -0.155887 1 Xe dyz + + Vector 34 Occ=0.000000D+00 E= 3.532354D-01 + MO Center= 1.2D-14, -1.3D-14, 2.0D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.581605 1 Xe dxz 35 -0.715091 1 Xe dxy + 38 -0.539991 1 Xe dyz 30 0.536663 1 Xe dxz + 29 -0.242641 1 Xe dxy 24 -0.190286 1 Xe dxz + 32 -0.183227 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.532354D-01 + MO Center= 3.0D-16, 5.7D-16, 3.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.991443 1 Xe dyy 39 -0.793858 1 Xe dzz + 31 0.336412 1 Xe dyy 33 -0.269368 1 Xe dzz + 34 -0.197585 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 3.532354D-01 + MO Center= 2.4D-15, 1.8D-16, -1.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.030744 1 Xe dxx 39 -0.686487 1 Xe dzz + 28 0.349747 1 Xe dxx 37 -0.344258 1 Xe dyy + 33 -0.232935 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.226306D+00 + MO Center= -2.7D-16, -4.2D-17, 1.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.789631 1 Xe s 34 -2.752550 1 Xe dxx + 37 -2.752550 1 Xe dyy 39 -2.752550 1 Xe dzz + 28 1.581644 1 Xe dxx 31 1.581644 1 Xe dyy + 33 1.581644 1 Xe dzz 5 -1.444164 1 Xe s + 4 1.395808 1 Xe s 2 -0.151659 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.8s wall: 14.8s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 8 9 7 13 + overlap 1.000 1.000 0.859 0.836 0.726 1.000 0.800 0.607 0.778 0.748 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 10 14 15 16 17 16 20 22 + overlap 0.806 0.727 0.820 0.624 1.000 0.731 0.800 0.650 0.874 0.750 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 23 21 24 25 26 27 28 30 31 + overlap 0.934 0.696 0.661 1.000 0.757 0.995 0.753 1.000 0.932 0.927 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 32 33 34 36 35 37 38 39 + overlap 0.900 0.782 0.792 0.802 0.985 0.985 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.53E-4 2.55E-4 2.58E-4 5.16E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.2 1.2 1.2 1.2 1.2 1.2 0.24 0.0 0.0 0.0 +dft:xcrho 45 52 55 0.30 0.31 0.32 0.30 0.31 0.32 5.81E-3 0.0 0.0 0.0 +dft:tabcd 45 52 55 0.19 0.20 0.21 0.20 0.20 0.21 3.79E-3 0.0 0.0 0.0 +dft:ebf 45 52 55 4.80E-2 5.27E-2 5.50E-2 4.88E-2 4.99E-2 5.20E-2 9.46E-4 0.0 0.0 0.0 +dft:excf 45 52 55 8.40E-2 9.00E-2 9.70E-2 8.52E-2 9.06E-2 9.62E-2 1.75E-3 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 2.80E-3 2.80E-3 2.80E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.10E-5 4.33E-5 4.70E-5 9.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.61E-3 1.61E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 5.11E-3 5.11E-3 5.11E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.2 1.2 1.2 1.2 1.2 1.2 0.24 0.0 0.0 0.0 +dft:dgemm 76 76 76 7.00E-3 7.50E-3 8.00E-3 4.76E-3 4.85E-3 4.88E-3 6.43E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 1.02E-2 1.20E-2 1.23E-2 1.23E-2 1.23E-2 1.23E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 2.00D-04s + + + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F T 0.000000 0.000000 + 35 F F T T F 0.000000 1.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 T T F F F 1.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -35831,12 +62522,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-HF Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + M06-HF Exchange Functional 1.000 + M06-HF Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -35848,7 +62541,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -35863,7 +62556,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -35872,18 +62565,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-HF (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -35892,236 +62579,558 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 131.9 + Time prior to 1st pass: 131.9 - Time after variat. SCF: 1556.5 - Time prior to 1st pass: 1556.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7235.1686675063 -7.24D+03 2.30D-02 2.70D+01 1559.1 - d= 0,ls=0.0,diis 2 -7235.1955037145 -2.68D-02 1.95D-03 3.73D-03 1561.7 - d= 0,ls=0.0,diis 3 -7235.1956626073 -1.59D-04 7.68D-04 1.22D-04 1564.3 - d= 0,ls=0.0,diis 4 -7235.1956726626 -1.01D-05 7.30D-05 2.10D-06 1566.9 - d= 0,ls=0.0,diis 5 -7235.1956728793 -2.17D-07 1.73D-05 2.07D-08 1569.4 - d= 0,ls=0.0,diis 6 -7235.1956728828 -3.51D-09 7.98D-07 3.94D-11 1572.0 + d= 0,ls=0.0,diis 1 -7235.1686671055 -7.24D+03 1.15D-02 6.74D+00 132.2 + 1.15D-02 6.74D+00 + d= 0,ls=0.0,diis 2 -7235.1955034259 -2.68D-02 9.76D-04 9.33D-04 132.4 + 9.76D-04 9.33D-04 + d= 0,ls=0.0,diis 3 -7235.1956626101 -1.59D-04 3.84D-04 3.06D-05 132.7 + 3.84D-04 3.06D-05 + d= 0,ls=0.0,diis 4 -7235.1956726618 -1.01D-05 3.65D-05 5.25D-07 132.9 + 3.65D-05 5.25D-07 + d= 0,ls=0.0,diis 5 -7235.1956728785 -2.17D-07 8.67D-06 5.19D-09 133.1 + 8.67D-06 5.19D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7235.195672882761 - One electron energy = -9932.496693860843 - Coulomb energy = 2880.077657350510 - Exchange-Corr. energy = -182.776636372428 + Total DFT energy = -7235.195672878529 + One electron energy = -9932.496201978754 + Coulomb energy = 2880.077154310368 + Exchange-Corr. energy = -182.776625210143 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 54.000000028372 + Numeric. integr. density = 54.000000028371 - Total iterative time = 15.5s + Total iterative time = 1.2s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.751137D+00 - MO Center= -2.8D-16, -4.5D-16, -4.8D-17, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.751135D+00 + MO Center= 7.1D-17, -2.0D-16, -5.0D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.119137 1 Xe px 10 0.689301 1 Xe px - 14 -0.376759 1 Xe py 11 -0.232054 1 Xe py - 7 -0.202233 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-5.751137D+00 - MO Center= -1.2D-18, 4.6D-16, -2.1D-16, r^2= 1.9D-01 + 13 0.884480 1 Xe px 14 -0.681221 1 Xe py + 10 0.544770 1 Xe px 11 -0.419579 1 Xe py + 15 -0.401875 1 Xe pz 12 -0.247524 1 Xe pz + 7 -0.159829 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.751135D+00 + MO Center= -3.1D-17, -5.1D-16, 5.4D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.124331 1 Xe py 11 0.692500 1 Xe py - 13 0.379100 1 Xe px 10 0.233496 1 Xe px - 8 -0.203171 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.722843D+00 - MO Center= -1.6D-16, 3.0D-16, -4.1D-17, r^2= 2.5D-01 + 15 1.067656 1 Xe pz 12 0.657593 1 Xe pz + 14 -0.509270 1 Xe py 11 -0.313670 1 Xe py + 9 -0.192930 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.722842D+00 + MO Center= 3.0D-16, 4.6D-16, 1.3D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.825775 1 Xe dxy 23 -0.724104 1 Xe dxy - 32 0.387449 1 Xe dyz 26 -0.153663 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.722843D+00 - MO Center= 6.6D-16, 9.8D-17, 5.6D-17, r^2= 2.5D-01 + 33 1.070420 1 Xe dzz 31 -0.630627 1 Xe dyy + 28 -0.439794 1 Xe dxx 27 -0.424530 1 Xe dzz + 25 0.250107 1 Xe dyy 22 0.174423 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.722842D+00 + MO Center= -1.2D-16, -5.1D-17, 2.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.846920 1 Xe dxz 24 -0.732490 1 Xe dxz - 32 0.272919 1 Xe dyz - - Vector 21 Occ=2.000000D+00 E=-2.722843D+00 - MO Center= -6.2D-17, 2.4D-16, 7.3D-17, r^2= 2.5D-01 + 29 1.761828 1 Xe dxy 23 -0.698743 1 Xe dxy + 32 -0.436516 1 Xe dyz 28 0.208467 1 Xe dxx + 31 -0.205614 1 Xe dyy 26 0.173123 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.722842D+00 + MO Center= 4.0D-16, 3.0D-16, 1.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.805305 1 Xe dyz 26 -0.715986 1 Xe dyz - 29 -0.390499 1 Xe dxy 30 -0.268493 1 Xe dxz - 23 0.154872 1 Xe dxy - - Vector 22 Occ=2.000000D+00 E=-2.722843D+00 - MO Center= 6.2D-19, 2.1D-16, 2.1D-16, r^2= 2.5D-01 + 28 0.863330 1 Xe dxx 31 -0.736088 1 Xe dyy + 32 -0.638896 1 Xe dyz 29 -0.566088 1 Xe dxy + 30 0.388374 1 Xe dxz 22 -0.342397 1 Xe dxx + 25 0.291933 1 Xe dyy 26 0.253387 1 Xe dyz + 23 0.224511 1 Xe dxy 24 -0.154029 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.722842D+00 + MO Center= 5.8D-17, 3.3D-16, -4.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.060456 1 Xe dzz 31 -0.695970 1 Xe dyy - 27 -0.420578 1 Xe dzz 28 -0.364486 1 Xe dxx - 25 0.276023 1 Xe dyy - - Vector 23 Occ=2.000000D+00 E=-2.722843D+00 - MO Center= 6.6D-16, -1.1D-16, 1.3D-17, r^2= 2.5D-01 + 32 1.584527 1 Xe dyz 30 0.822843 1 Xe dxz + 26 -0.628425 1 Xe dyz 24 -0.326340 1 Xe dxz + 28 0.255636 1 Xe dxx 31 -0.249522 1 Xe dyy + 29 0.207591 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.722842D+00 + MO Center= -7.4D-16, 7.3D-16, -2.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.014483 1 Xe dxx 31 -0.822610 1 Xe dyy - 22 -0.402345 1 Xe dxx 25 0.326248 1 Xe dyy - 33 -0.191874 1 Xe dzz - - Vector 24 Occ=2.000000D+00 E=-9.556981D-01 - MO Center= -1.2D-14, -3.6D-15, -1.3D-15, r^2= 1.2D+00 + 30 1.623170 1 Xe dxz 24 -0.643751 1 Xe dxz + 32 -0.609661 1 Xe dyz 31 0.343523 1 Xe dyy + 28 -0.338374 1 Xe dxx 26 0.241792 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-9.556965D-01 + MO Center= -1.5D-15, 7.9D-16, 1.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.687043 1 Xe s 4 0.646903 1 Xe s - 6 -0.432099 1 Xe s 3 -0.300320 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-4.853695D-01 - MO Center= 1.4D-16, -1.3D-15, 2.5D-15, r^2= 1.7D+00 + 5 0.687039 1 Xe s 4 0.646902 1 Xe s + 6 -0.432108 1 Xe s 3 -0.300319 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.853690D-01 + MO Center= 1.1D-15, 1.1D-16, 3.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.675110 1 Xe py 18 -0.606592 1 Xe pz - 14 0.401292 1 Xe py 15 -0.360564 1 Xe pz - 16 -0.320231 1 Xe px 13 -0.190349 1 Xe px - 11 0.181564 1 Xe py 12 -0.163136 1 Xe pz - 20 0.150499 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-4.853695D-01 - MO Center= 7.7D-15, -9.9D-16, 3.8D-15, r^2= 1.7D+00 + 16 0.951450 1 Xe px 13 0.565551 1 Xe px + 10 0.255882 1 Xe px 19 0.212102 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-4.853690D-01 + MO Center= 1.6D-15, -1.7D-15, 3.3D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.865637 1 Xe px 13 0.514543 1 Xe px - 17 0.420506 1 Xe py 14 0.249953 1 Xe py - 10 0.232804 1 Xe px 19 0.192973 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-4.853695D-01 - MO Center= -3.0D-15, 1.3D-15, -9.8D-16, r^2= 1.7D+00 + 17 0.677881 1 Xe py 18 0.674268 1 Xe pz + 14 0.402939 1 Xe py 15 0.400791 1 Xe pz + 11 0.182309 1 Xe py 12 0.181337 1 Xe pz + 20 0.151117 1 Xe py 21 0.150312 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-4.853690D-01 + MO Center= 6.2D-15, -4.4D-15, 2.7D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.747128 1 Xe pz 17 0.541919 1 Xe py - 15 0.444100 1 Xe pz 14 0.322122 1 Xe py - 16 -0.272762 1 Xe px 12 0.200932 1 Xe pz - 21 0.166554 1 Xe pz 13 -0.162132 1 Xe px - - Vector 28 Occ=0.000000D+00 E= 2.436059D-01 - MO Center= -3.9D-13, -1.5D-12, -4.9D-13, r^2= 4.3D+00 + 17 0.683110 1 Xe py 18 -0.671367 1 Xe pz + 14 0.406047 1 Xe py 15 -0.399067 1 Xe pz + 11 0.183715 1 Xe py 12 -0.180557 1 Xe pz + 20 0.152283 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.436065D-01 + MO Center= -5.6D-15, -4.9D-14, 5.5D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.117881 1 Xe s 5 1.691336 1 Xe s - 34 -1.311029 1 Xe dxx 37 -1.311029 1 Xe dyy - 39 -1.311029 1 Xe dzz 4 0.805031 1 Xe s - 28 0.721228 1 Xe dxx 31 0.721228 1 Xe dyy - 33 0.721228 1 Xe dzz 3 -0.393439 1 Xe s - + 6 5.117882 1 Xe s 5 1.691337 1 Xe s + 34 -1.311030 1 Xe dxx 37 -1.311030 1 Xe dyy + 39 -1.311030 1 Xe dzz 4 0.805033 1 Xe s + 28 0.721229 1 Xe dxx 31 0.721229 1 Xe dyy + 33 0.721229 1 Xe dzz 3 -0.393440 1 Xe s + Vector 29 Occ=0.000000D+00 E= 2.697644D-01 - MO Center= 3.6D-13, 1.5D-12, 2.6D-13, r^2= 5.1D+00 + MO Center= 2.0D-14, -6.4D-15, -6.1D-14, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.288381 1 Xe py 17 -1.151819 1 Xe py - 14 -0.463744 1 Xe py 19 0.302972 1 Xe px - 16 -0.270859 1 Xe px 21 0.227842 1 Xe pz - 18 -0.203692 1 Xe pz 11 -0.198833 1 Xe py - + 21 1.302325 1 Xe pz 18 -1.164284 1 Xe pz + 15 -0.468763 1 Xe pz 20 -0.240583 1 Xe py + 19 -0.222935 1 Xe px 17 0.215082 1 Xe py + 12 -0.200984 1 Xe pz 16 0.199305 1 Xe px + Vector 30 Occ=0.000000D+00 E= 2.697644D-01 - MO Center= 5.4D-14, -1.2D-14, 2.6D-15, r^2= 5.1D+00 + MO Center= 1.6D-14, 1.0D-14, 3.6D-15, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.305056 1 Xe px 16 -1.166726 1 Xe px - 13 -0.469746 1 Xe px 20 -0.314227 1 Xe py - 17 0.280921 1 Xe py 10 -0.201406 1 Xe px - + 19 1.082032 1 Xe px 16 -0.967341 1 Xe px + 20 0.728405 1 Xe py 17 -0.651198 1 Xe py + 13 -0.389470 1 Xe px 21 0.319786 1 Xe pz + 18 -0.285890 1 Xe pz 14 -0.262184 1 Xe py + 10 -0.166987 1 Xe px + Vector 31 Occ=0.000000D+00 E= 2.697644D-01 - MO Center= -1.7D-14, -3.1D-14, 2.1D-13, r^2= 5.1D+00 + MO Center= 2.0D-14, -2.3D-15, 2.2D-14, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.322875 1 Xe pz 18 -1.182656 1 Xe pz - 15 -0.476160 1 Xe pz 20 -0.212051 1 Xe py - 12 -0.204156 1 Xe pz 17 0.189575 1 Xe py - - Vector 32 Occ=0.000000D+00 E= 4.045793D-01 - MO Center= 9.6D-15, 8.2D-15, -2.1D-15, r^2= 1.9D+00 + 20 1.102350 1 Xe py 17 -0.985506 1 Xe py + 19 -0.763634 1 Xe px 16 0.682692 1 Xe px + 14 -0.396783 1 Xe py 13 0.274865 1 Xe px + 11 -0.170123 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.045802D-01 + MO Center= -6.0D-14, 3.4D-14, -2.2D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.468880 1 Xe dxy 36 -0.915340 1 Xe dxz - 29 0.500275 1 Xe dxy 38 0.412046 1 Xe dyz - 30 -0.311749 1 Xe dxz 39 -0.200369 1 Xe dzz - 23 -0.176879 1 Xe dxy 37 0.168486 1 Xe dyy - - Vector 33 Occ=0.000000D+00 E= 4.045793D-01 - MO Center= -8.7D-15, -3.7D-15, -5.3D-15, r^2= 1.9D+00 + 35 1.695853 1 Xe dxy 38 0.598004 1 Xe dyz + 29 0.577578 1 Xe dxy 36 -0.266109 1 Xe dxz + 23 -0.204211 1 Xe dxy 32 0.203670 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 4.045802D-01 + MO Center= -2.0D-15, 6.5D-16, 3.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.449282 1 Xe dxz 35 1.034720 1 Xe dxy - 30 0.493600 1 Xe dxz 29 0.352408 1 Xe dxy - 38 -0.312874 1 Xe dyz 24 -0.174519 1 Xe dxz - - Vector 34 Occ=0.000000D+00 E= 4.045793D-01 - MO Center= -1.7D-15, -1.7D-15, 9.3D-15, r^2= 1.9D+00 + 36 1.776388 1 Xe dxz 30 0.605007 1 Xe dxz + 35 0.341792 1 Xe dxy 24 -0.213909 1 Xe dxz + 38 -0.178787 1 Xe dyz + + Vector 34 Occ=0.000000D+00 E= 4.045802D-01 + MO Center= 4.5D-15, 1.1D-14, -7.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.636285 1 Xe dyz 36 0.574721 1 Xe dxz - 32 0.557290 1 Xe dyz 39 -0.262806 1 Xe dzz - 37 0.228969 1 Xe dyy 35 -0.226560 1 Xe dxy - 26 -0.197038 1 Xe dyz 30 0.195740 1 Xe dxz - - Vector 35 Occ=0.000000D+00 E= 4.045793D-01 - MO Center= 1.1D-15, -5.3D-16, 3.4D-15, r^2= 1.9D+00 + 38 1.707269 1 Xe dyz 32 0.581466 1 Xe dyz + 35 -0.558213 1 Xe dxy 36 0.279235 1 Xe dxz + 26 -0.205586 1 Xe dyz 29 -0.190118 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 4.045802D-01 + MO Center= 9.1D-16, 6.5D-15, 1.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.982968 1 Xe dzz 37 -0.575293 1 Xe dyy - 38 0.571839 1 Xe dyz 34 -0.407675 1 Xe dxx - 33 0.334782 1 Xe dzz 31 -0.195935 1 Xe dyy - 32 0.194758 1 Xe dyz 36 -0.160703 1 Xe dxz - 35 0.157292 1 Xe dxy - - Vector 36 Occ=0.000000D+00 E= 4.045793D-01 - MO Center= -3.3D-15, 6.0D-15, -6.4D-16, r^2= 1.9D+00 + 37 1.047148 1 Xe dyy 39 -0.584368 1 Xe dzz + 34 -0.462779 1 Xe dxx 31 0.356640 1 Xe dyy + 33 -0.199026 1 Xe dzz 28 -0.157615 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 4.045802D-01 + MO Center= -9.5D-16, -1.6D-16, 6.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.965559 1 Xe dxx 37 -0.823816 1 Xe dyy - 28 0.328853 1 Xe dxx 31 -0.280578 1 Xe dyy - 38 0.179552 1 Xe dyz - - Vector 37 Occ=0.000000D+00 E= 1.196672D+00 - MO Center= 2.6D-15, 7.6D-15, 2.7D-15, r^2= 2.7D+00 + 34 0.941957 1 Xe dxx 39 -0.871757 1 Xe dzz + 28 0.320814 1 Xe dxx 33 -0.296905 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.196673D+00 + MO Center= 5.2D-16, -1.1D-16, -6.3D-17, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.762749 1 Xe s 34 -2.763926 1 Xe dxx + 6 5.762748 1 Xe s 34 -2.763926 1 Xe dxx 37 -2.763926 1 Xe dyy 39 -2.763926 1 Xe dzz 28 1.671728 1 Xe dxx 31 1.671728 1 Xe dyy - 33 1.671728 1 Xe dzz 4 1.565785 1 Xe s - 5 -1.536126 1 Xe s + 33 1.671728 1 Xe dzz 4 1.565787 1 Xe s + 5 -1.536127 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.751135D+00 + MO Center= -8.9D-16, 1.5D-16, -7.9D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.181847 1 Xe px 10 0.727926 1 Xe px + 7 -0.213565 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.751135D+00 + MO Center= -1.6D-16, -8.3D-16, 7.6D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.120265 1 Xe py 11 0.689996 1 Xe py + 15 0.382435 1 Xe pz 12 0.235550 1 Xe pz + 8 -0.202437 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.722842D+00 + MO Center= 1.2D-16, 2.4D-16, -7.8D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041139 1 Xe dzz 31 -0.632189 1 Xe dyy + 27 -0.412917 1 Xe dzz 28 -0.408950 1 Xe dxx + 30 -0.358255 1 Xe dxz 25 0.250727 1 Xe dyy + 29 -0.207189 1 Xe dxy 22 0.162190 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.722842D+00 + MO Center= -5.1D-17, -5.0D-16, -3.1D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.848203 1 Xe dxy 23 -0.732999 1 Xe dxy + + Vector 21 Occ=1.000000D+00 E=-2.722842D+00 + MO Center= 8.1D-16, 3.1D-16, 1.6D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.941886 1 Xe dxx 31 -0.869852 1 Xe dyy + 22 -0.373553 1 Xe dxx 30 0.357592 1 Xe dxz + 25 0.344984 1 Xe dyy 32 -0.206083 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.722842D+00 + MO Center= -2.1D-16, -2.7D-17, 2.2D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.796033 1 Xe dxz 24 -0.712309 1 Xe dxz + 28 -0.262269 1 Xe dxx 33 0.217123 1 Xe dzz + + Vector 23 Occ=1.000000D+00 E=-2.722842D+00 + MO Center= -9.8D-17, 9.2D-17, -1.5D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.847934 1 Xe dyz 26 -0.732893 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-9.556965D-01 + MO Center= -7.2D-16, 9.7D-17, 1.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.687039 1 Xe s 4 0.646902 1 Xe s + 6 -0.432108 1 Xe s 3 -0.300319 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.853690D-01 + MO Center= -3.2D-15, 4.7D-16, -8.5D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.612431 1 Xe pz 17 0.547239 1 Xe py + 16 -0.501731 1 Xe px 15 0.364035 1 Xe pz + 14 0.325284 1 Xe py 13 -0.298234 1 Xe px + 12 0.164707 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-4.853690D-01 + MO Center= 1.2D-15, 3.6D-15, -2.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.791588 1 Xe py 14 0.470527 1 Xe py + 18 -0.433978 1 Xe pz 16 0.333657 1 Xe px + 15 -0.257961 1 Xe pz 11 0.212889 1 Xe py + 13 0.198329 1 Xe px 20 0.176465 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-4.853690D-01 + MO Center= -4.6D-15, 4.3D-15, -3.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.750476 1 Xe px 18 0.602384 1 Xe pz + 13 0.446090 1 Xe px 15 0.358063 1 Xe pz + 10 0.201832 1 Xe px 19 0.167300 1 Xe px + 12 0.162005 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 2.436065D-01 + MO Center= 9.9D-14, -1.1D-13, 8.2D-14, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.117882 1 Xe s 5 1.691337 1 Xe s + 34 -1.311030 1 Xe dxx 37 -1.311030 1 Xe dyy + 39 -1.311030 1 Xe dzz 4 0.805033 1 Xe s + 28 0.721229 1 Xe dxx 31 0.721229 1 Xe dyy + 33 0.721229 1 Xe dzz 3 -0.393440 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.697644D-01 + MO Center= -5.7D-14, 7.5D-14, 1.2D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.105731 1 Xe py 17 -0.988528 1 Xe py + 19 -0.579029 1 Xe px 16 0.517654 1 Xe px + 21 0.495696 1 Xe pz 18 -0.443155 1 Xe pz + 14 -0.398000 1 Xe py 13 0.208417 1 Xe px + 15 -0.178422 1 Xe pz 11 -0.170645 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 2.697644D-01 + MO Center= 3.0D-14, 4.8D-14, -6.8D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.050673 1 Xe pz 18 -0.939306 1 Xe pz + 20 -0.705973 1 Xe py 17 0.631143 1 Xe py + 19 -0.448685 1 Xe px 16 0.401127 1 Xe px + 15 -0.378182 1 Xe pz 14 0.254110 1 Xe py + 12 -0.162148 1 Xe pz 13 0.161501 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.697644D-01 + MO Center= -8.3D-14, -2.7D-14, -5.0D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.125628 1 Xe px 16 -1.006316 1 Xe px + 21 0.673797 1 Xe pz 18 -0.602377 1 Xe pz + 13 -0.405162 1 Xe px 20 0.287387 1 Xe py + 17 -0.256925 1 Xe py 15 -0.242528 1 Xe pz + 10 -0.173715 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 4.045802D-01 + MO Center= 2.7D-15, -3.3D-16, 2.9D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.355406 1 Xe dxz 35 1.037737 1 Xe dxy + 38 -0.624753 1 Xe dyz 30 0.461628 1 Xe dxz + 29 0.353435 1 Xe dxy 32 -0.212780 1 Xe dyz + 24 -0.163215 1 Xe dxz + + Vector 33 Occ=0.000000D+00 E= 4.045802D-01 + MO Center= -4.0D-15, 2.8D-16, 4.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.181712 1 Xe dxz 38 1.024049 1 Xe dyz + 35 -0.926941 1 Xe dxy 30 0.402471 1 Xe dxz + 32 0.348773 1 Xe dyz 29 -0.315700 1 Xe dxy + + Vector 34 Occ=0.000000D+00 E= 4.045802D-01 + MO Center= 1.9D-14, 1.2D-15, 2.6D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.365776 1 Xe dyz 35 1.169707 1 Xe dxy + 32 0.465160 1 Xe dyz 29 0.398382 1 Xe dxy + 36 -0.266028 1 Xe dxz 26 -0.164464 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 4.045802D-01 + MO Center= 2.2D-16, 2.0D-16, -6.0D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.997603 1 Xe dyy 39 -0.781072 1 Xe dzz + 31 0.339766 1 Xe dyy 33 -0.266020 1 Xe dzz + 34 -0.216531 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 4.045802D-01 + MO Center= 1.3D-15, 1.3D-15, 1.9D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.026916 1 Xe dxx 39 -0.700980 1 Xe dzz + 28 0.349750 1 Xe dxx 37 -0.325937 1 Xe dyy + 33 -0.238742 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.196673D+00 + MO Center= -4.6D-16, 8.8D-16, -5.3D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.762748 1 Xe s 34 -2.763926 1 Xe dxx + 37 -2.763926 1 Xe dyy 39 -2.763926 1 Xe dzz + 28 1.671728 1 Xe dxx 31 1.671728 1 Xe dyy + 33 1.671728 1 Xe dzz 4 1.565787 1 Xe s + 5 -1.536127 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 17.4s wall: 17.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 8 9 7 14 + overlap 1.000 1.000 0.772 0.956 0.779 1.000 0.965 0.773 0.757 0.746 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 11 13 15 18 17 16 19 20 + overlap 0.622 0.887 0.683 0.712 1.000 0.792 0.780 0.984 0.967 0.919 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 23 22 24 27 25 26 28 30 31 + overlap 0.895 0.858 0.877 1.000 0.865 0.906 0.932 1.000 0.908 0.911 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 34 32 33 35 36 37 38 39 + overlap 0.941 0.869 0.870 0.786 0.969 0.969 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.55E-4 2.57E-4 2.59E-4 5.18E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.2 1.2 1.2 1.2 1.2 1.2 0.24 0.0 0.0 0.0 +dft:xcrho 45 51 60 0.30 0.31 0.32 0.30 0.31 0.32 5.33E-3 0.0 0.0 0.0 +dft:tabcd 45 50 58 0.19 0.20 0.21 0.20 0.20 0.21 3.63E-3 0.0 0.0 0.0 +dft:ebf 45 51 60 4.50E-2 4.92E-2 5.40E-2 4.86E-2 4.99E-2 5.19E-2 8.66E-4 0.0 0.0 0.0 +dft:excf 45 50 58 9.40E-2 9.77E-2 0.10 9.33E-2 9.94E-2 0.11 1.82E-3 0.0 0.0 0.0 +dft:diag 11 11 11 3.00E-3 3.00E-3 3.00E-3 2.82E-3 2.83E-3 2.83E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.10E-5 4.26E-5 4.53E-5 9.06E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.61E-3 1.61E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.50E-3 5.00E-3 5.11E-3 5.11E-3 5.11E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.2 1.2 1.2 1.2 1.2 1.2 0.24 0.0 0.0 0.0 +dft:dgemm 76 76 76 5.00E-3 5.00E-3 5.00E-3 4.76E-3 4.85E-3 4.88E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.50E-3 1.10E-2 1.22E-2 1.23E-2 1.23E-2 1.23E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.28D+02 + with a timing overhead of 1.97D-04s + + + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.522300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 T T T T T 1.000000 1.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -36139,12 +63148,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M08-HX Method XC Functional + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + M08-HX Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -36156,7 +63167,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -36171,7 +63182,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -36180,18 +63191,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.52230000 Hartree-Fock Exchange - 1.00000000 M08-HX (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -36200,125 +63205,139 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 133.3 + Time prior to 1st pass: 133.3 - Time after variat. SCF: 1573.9 - Time prior to 1st pass: 1573.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.5003350743 -7.23D+03 1.86D-02 1.40D+01 1576.5 - d= 0,ls=0.0,diis 2 -7234.5117816775 -1.14D-02 1.47D-03 9.30D-04 1579.0 - d= 0,ls=0.0,diis 3 -7234.5118290016 -4.73D-05 5.13D-04 7.33D-05 1581.5 - d= 0,ls=0.0,diis 4 -7234.5118371646 -8.16D-06 6.95D-05 2.41D-06 1584.1 - d= 0,ls=0.0,diis 5 -7234.5118374164 -2.52D-07 3.64D-06 1.13D-09 1586.6 + d= 0,ls=0.0,diis 1 -7234.5003336006 -7.23D+03 9.32D-03 3.50D+00 133.6 + 9.32D-03 3.50D+00 + d= 0,ls=0.0,diis 2 -7234.5117803996 -1.14D-02 7.37D-04 2.32D-04 133.8 + 7.37D-04 2.32D-04 + d= 0,ls=0.0,diis 3 -7234.5118290205 -4.86D-05 2.56D-04 1.83D-05 134.0 + 2.56D-04 1.83D-05 + d= 0,ls=0.0,diis 4 -7234.5118371687 -8.15D-06 3.48D-05 6.02D-07 134.3 + 3.48D-05 6.02D-07 + d= 0,ls=0.0,diis 5 -7234.5118374203 -2.52D-07 1.82D-06 2.79D-10 134.5 + 1.82D-06 2.79D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.511837416381 - One electron energy = -9931.085881047529 - Coulomb energy = 2878.645549872952 - Exchange-Corr. energy = -182.071506241804 + Total DFT energy = -7234.511837420331 + One electron energy = -9931.085870602825 + Coulomb energy = 2878.645539118585 + Exchange-Corr. energy = -182.071505936091 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000033126 - Total iterative time = 12.7s + Total iterative time = 1.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.521227D+00 - MO Center= 6.5D-16, 1.9D-16, 8.1D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.521227D+00 + MO Center= -1.8D-16, -4.0D-16, 1.5D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.145040 1 Xe py 11 0.704872 1 Xe py - 13 0.302237 1 Xe px 8 -0.206884 1 Xe py - 10 0.186053 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-5.521227D+00 - MO Center= 9.5D-17, -5.3D-17, -1.5D-15, r^2= 1.9D-01 + 13 1.108095 1 Xe px 10 0.682129 1 Xe px + 15 -0.391815 1 Xe pz 12 -0.241196 1 Xe pz + 7 -0.200208 1 Xe px 14 0.174890 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.521227D+00 + MO Center= -1.8D-16, -2.4D-16, 5.6D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.180499 1 Xe pz 12 0.726700 1 Xe pz - 9 -0.213290 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.552047D+00 - MO Center= -2.2D-17, 1.7D-16, -5.4D-16, r^2= 2.5D-01 + 15 1.105980 1 Xe pz 12 0.680827 1 Xe pz + 13 0.412575 1 Xe px 10 0.253976 1 Xe px + 9 -0.199826 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.552047D+00 + MO Center= 1.2D-17, 1.6D-16, -1.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.836872 1 Xe dyz 26 -0.732333 1 Xe dyz - 30 -0.332078 1 Xe dxz - - Vector 20 Occ=2.000000D+00 E=-2.552047D+00 - MO Center= -4.5D-16, 1.6D-16, -2.9D-17, r^2= 2.5D-01 + 31 1.036248 1 Xe dyy 33 -0.763042 1 Xe dzz + 25 -0.413136 1 Xe dyy 27 0.304213 1 Xe dzz + 28 -0.273206 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.552047D+00 + MO Center= -6.9D-16, -2.2D-16, 2.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.814994 1 Xe dxy 23 -0.723611 1 Xe dxy - 30 -0.433877 1 Xe dxz 24 0.172980 1 Xe dxz - - Vector 21 Occ=2.000000D+00 E=-2.552047D+00 - MO Center= -1.7D-16, -7.5D-17, -2.8D-16, r^2= 2.5D-01 + 30 1.614093 1 Xe dxz 29 -0.842448 1 Xe dxy + 24 -0.643514 1 Xe dxz 23 0.335871 1 Xe dxy + 32 0.298063 1 Xe dyz 28 0.160273 1 Xe dxx + + Vector 21 Occ=1.000000D+00 E=-2.552047D+00 + MO Center= -2.9D-16, 9.8D-17, 1.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.784407 1 Xe dxz 24 -0.711416 1 Xe dxz - 29 0.436042 1 Xe dxy 32 0.330059 1 Xe dyz - 23 -0.173843 1 Xe dxy - - Vector 22 Occ=2.000000D+00 E=-2.552047D+00 - MO Center= -6.1D-17, 8.5D-17, 1.9D-17, r^2= 2.5D-01 + 29 1.658941 1 Xe dxy 30 0.811008 1 Xe dxz + 23 -0.661395 1 Xe dxy 24 -0.323336 1 Xe dxz + 32 0.265373 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.552047D+00 + MO Center= -1.2D-16, 5.2D-16, -1.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.992460 1 Xe dxx 31 -0.859398 1 Xe dyy - 22 -0.395679 1 Xe dxx 25 0.342629 1 Xe dyy - - Vector 23 Occ=2.000000D+00 E=-2.552047D+00 - MO Center= 1.8D-16, 2.1D-17, -4.9D-16, r^2= 2.5D-01 + 32 1.817799 1 Xe dyz 26 -0.724729 1 Xe dyz + 30 -0.366947 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.552047D+00 + MO Center= -4.8D-16, 8.0D-17, -9.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.069606 1 Xe dzz 31 -0.650136 1 Xe dyy - 27 -0.426436 1 Xe dzz 28 -0.419469 1 Xe dxx - 25 0.259200 1 Xe dyy 22 0.167236 1 Xe dxx - - Vector 24 Occ=2.000000D+00 E=-8.254255D-01 - MO Center= 3.8D-15, -1.2D-14, 2.3D-14, r^2= 1.2D+00 + 28 1.025358 1 Xe dxx 33 -0.754991 1 Xe dzz + 22 -0.408795 1 Xe dxx 27 0.301003 1 Xe dzz + 31 -0.270367 1 Xe dyy 30 -0.256395 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-8.254255D-01 + MO Center= 7.6D-16, -4.6D-16, 4.5D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.669322 1 Xe s 4 0.625307 1 Xe s 6 -0.397292 1 Xe s 3 -0.287491 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-4.044560D-01 - MO Center= -1.9D-17, 2.7D-15, 3.7D-15, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-4.044560D-01 + MO Center= 1.2D-15, 6.7D-16, 1.8D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.946800 1 Xe py 14 0.563614 1 Xe py - 11 0.254686 1 Xe py 20 0.231798 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-4.044560D-01 - MO Center= -3.5D-15, -5.0D-15, 6.7D-15, r^2= 1.7D+00 + 17 0.920633 1 Xe py 14 0.548037 1 Xe py + 11 0.247647 1 Xe py 20 0.225392 1 Xe py + 16 0.156626 1 Xe px 18 0.156570 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-4.044560D-01 + MO Center= -2.6D-16, 1.8D-17, -9.8D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.946390 1 Xe px 13 0.563370 1 Xe px - 10 0.254576 1 Xe px 19 0.231698 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-4.044560D-01 - MO Center= -1.9D-16, -3.3D-15, -1.3D-14, r^2= 1.7D+00 + 16 0.931416 1 Xe px 13 0.554456 1 Xe px + 10 0.250548 1 Xe px 19 0.228032 1 Xe px + 17 -0.165464 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-4.044560D-01 + MO Center= -6.2D-15, -9.7D-15, 2.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.946485 1 Xe pz 15 0.563426 1 Xe pz - 12 0.254602 1 Xe pz 21 0.231721 1 Xe pz - + 18 0.932952 1 Xe pz 15 0.555371 1 Xe pz + 12 0.250961 1 Xe pz 21 0.228408 1 Xe pz + Vector 28 Occ=0.000000D+00 E= 2.101207D-01 - MO Center= 2.0D-13, -2.2D-13, 2.3D-13, r^2= 4.3D+00 + MO Center= 2.5D-13, 2.9D-13, 1.0D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.145913 1 Xe s 5 1.686112 1 Xe s @@ -36326,101 +63345,418 @@ set dft:direct F 39 -1.326087 1 Xe dzz 4 0.819793 1 Xe s 28 0.732131 1 Xe dxx 31 0.732131 1 Xe dyy 33 0.732131 1 Xe dzz 3 -0.390918 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.362829D-01 - MO Center= -1.6D-14, -4.7D-14, -6.5D-14, r^2= 5.0D+00 + MO Center= -1.3D-13, -1.3D-13, 1.5D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.979201 1 Xe pz 18 -0.886266 1 Xe pz - 20 0.825916 1 Xe py 17 -0.747529 1 Xe py - 19 0.393633 1 Xe px 15 -0.357312 1 Xe pz - 16 -0.356274 1 Xe px 14 -0.301378 1 Xe py - 12 -0.153003 1 Xe pz - + 21 0.898981 1 Xe pz 18 -0.813659 1 Xe pz + 19 -0.710999 1 Xe px 20 -0.694430 1 Xe py + 16 0.643518 1 Xe px 17 0.628522 1 Xe py + 15 -0.328039 1 Xe pz 13 0.259444 1 Xe px + 14 0.253398 1 Xe py + Vector 30 Occ=0.000000D+00 E= 2.362829D-01 - MO Center= -2.1D-13, 2.6D-13, -1.2D-13, r^2= 5.0D+00 + MO Center= 7.4D-15, -1.8D-13, -1.4D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.967259 1 Xe py 17 -0.875457 1 Xe py - 19 -0.779685 1 Xe px 16 0.705686 1 Xe px - 21 -0.502414 1 Xe pz 18 0.454730 1 Xe pz - 14 -0.352954 1 Xe py 13 0.284508 1 Xe px - 15 0.183331 1 Xe pz 11 -0.151137 1 Xe py - + 20 1.062274 1 Xe py 17 -0.961454 1 Xe py + 21 0.816990 1 Xe pz 18 -0.739450 1 Xe pz + 14 -0.387625 1 Xe py 15 -0.298121 1 Xe pz + 11 -0.165983 1 Xe py + Vector 31 Occ=0.000000D+00 E= 2.362829D-01 - MO Center= 2.6D-14, 1.7D-14, -1.8D-14, r^2= 5.0D+00 + MO Center= -1.0D-13, 3.5D-14, -5.5D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.016397 1 Xe px 16 -0.919931 1 Xe px - 21 -0.764633 1 Xe pz 18 0.692062 1 Xe pz - 20 0.422128 1 Xe py 17 -0.382064 1 Xe py - 13 -0.370884 1 Xe px 15 0.279016 1 Xe pz - 10 -0.158815 1 Xe px 14 -0.154035 1 Xe py - + 19 1.135949 1 Xe px 16 -1.028136 1 Xe px + 21 0.565933 1 Xe pz 18 -0.512220 1 Xe pz + 20 -0.430418 1 Xe py 13 -0.414509 1 Xe px + 17 0.389567 1 Xe py 15 -0.206510 1 Xe pz + 10 -0.177495 1 Xe px 14 0.157060 1 Xe py + Vector 32 Occ=0.000000D+00 E= 3.474003D-01 - MO Center= -2.4D-16, 5.9D-17, -4.0D-14, r^2= 1.9D+00 + MO Center= -6.6D-15, -4.5D-15, 2.7D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.789045 1 Xe dxz 30 0.609700 1 Xe dxz - 24 -0.216361 1 Xe dxz - + 38 1.389979 1 Xe dyz 36 1.100938 1 Xe dxz + 32 0.473700 1 Xe dyz 35 0.400247 1 Xe dxy + 30 0.375195 1 Xe dxz 26 -0.168099 1 Xe dyz + Vector 33 Occ=0.000000D+00 E= 3.474003D-01 - MO Center= -1.1D-16, 3.8D-15, -4.0D-15, r^2= 1.9D+00 + MO Center= -3.9D-15, 1.7D-15, 2.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.775418 1 Xe dyz 32 0.605055 1 Xe dyz - 26 -0.214713 1 Xe dyz 39 -0.189460 1 Xe dzz - 35 -0.175825 1 Xe dxy - + 35 1.486377 1 Xe dxy 38 -0.878419 1 Xe dyz + 36 0.568665 1 Xe dxz 29 0.506551 1 Xe dxy + 32 -0.299362 1 Xe dyz 30 0.193799 1 Xe dxz + 23 -0.179757 1 Xe dxy + Vector 34 Occ=0.000000D+00 E= 3.474003D-01 - MO Center= -1.9D-15, 1.8D-15, -2.6D-16, r^2= 1.9D+00 + MO Center= -2.6D-15, -1.8D-15, 8.4D-18, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.795586 1 Xe dxy 29 0.611929 1 Xe dxy - 23 -0.217152 1 Xe dxy 38 0.165162 1 Xe dyz - + 36 1.329988 1 Xe dxz 35 -0.966851 1 Xe dxy + 38 -0.775014 1 Xe dyz 30 0.453255 1 Xe dxz + 29 -0.329499 1 Xe dxy 32 -0.264122 1 Xe dyz + 24 -0.160844 1 Xe dxz + Vector 35 Occ=0.000000D+00 E= 3.474003D-01 - MO Center= 2.5D-15, 4.9D-16, -2.2D-15, r^2= 1.9D+00 + MO Center= -3.3D-15, -2.0D-16, -3.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.999196 1 Xe dxx 37 -0.707194 1 Xe dyy - 28 0.340522 1 Xe dxx 36 0.291813 1 Xe dxz - 39 -0.292002 1 Xe dzz 31 -0.241009 1 Xe dyy - 35 -0.181723 1 Xe dxy - + 34 1.023767 1 Xe dxx 39 -0.711893 1 Xe dzz + 28 0.348896 1 Xe dxx 37 -0.311873 1 Xe dyy + 33 -0.242611 1 Xe dzz + Vector 36 Occ=0.000000D+00 E= 3.474003D-01 - MO Center= 8.1D-16, 1.3D-15, -2.5D-18, r^2= 1.9D+00 + MO Center= -5.5D-16, -5.5D-17, 1.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.989636 1 Xe dzz 37 -0.755550 1 Xe dyy - 33 0.337264 1 Xe dzz 38 0.296937 1 Xe dyz - 31 -0.257489 1 Xe dyy 34 -0.234086 1 Xe dxx - + 37 1.002082 1 Xe dyy 39 -0.771133 1 Xe dzz + 31 0.341506 1 Xe dyy 33 -0.262799 1 Xe dzz + 34 -0.230950 1 Xe dxx + Vector 37 Occ=0.000000D+00 E= 1.205109D+00 - MO Center= -1.2D-15, 1.3D-15, -7.9D-16, r^2= 2.7D+00 + MO Center= -1.4D-15, -1.5D-15, 6.9D-17, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.713648 1 Xe s 34 -2.738332 1 Xe dxx - 37 -2.738332 1 Xe dyy 39 -2.738332 1 Xe dzz + 6 5.713648 1 Xe s 34 -2.738333 1 Xe dxx + 37 -2.738333 1 Xe dyy 39 -2.738333 1 Xe dzz 28 1.603560 1 Xe dxx 31 1.603560 1 Xe dyy 33 1.603560 1 Xe dzz 5 -1.506899 1 Xe s 4 1.439181 1 Xe s 2 -0.152165 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.521227D+00 + MO Center= 4.8D-16, 9.7D-16, 3.3D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.911257 1 Xe py 11 0.560958 1 Xe py + 15 0.556638 1 Xe pz 13 -0.521292 1 Xe px + 12 0.342659 1 Xe pz 10 -0.320901 1 Xe px + 8 -0.164644 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.521227D+00 + MO Center= 8.3D-17, 2.3D-16, -6.4D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.997269 1 Xe px 10 0.613906 1 Xe px + 15 0.616261 1 Xe pz 12 0.379362 1 Xe pz + 14 0.194055 1 Xe py 7 -0.180185 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.552047D+00 + MO Center= 2.1D-16, 6.9D-17, 1.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.552790 1 Xe dxz 29 1.004550 1 Xe dxy + 24 -0.619074 1 Xe dxz 23 -0.400499 1 Xe dxy + + Vector 20 Occ=1.000000D+00 E=-2.552047D+00 + MO Center= -2.9D-16, -3.1D-16, -1.6D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.305911 1 Xe dxy 32 0.898524 1 Xe dyz + 30 -0.814462 1 Xe dxz 23 -0.520647 1 Xe dxy + 26 -0.358228 1 Xe dyz 24 0.324714 1 Xe dxz + 31 0.309196 1 Xe dyy 33 -0.229629 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.552047D+00 + MO Center= -3.7D-17, -3.9D-16, 5.3D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.959287 1 Xe dyy 33 -0.777573 1 Xe dzz + 30 0.424764 1 Xe dxz 25 -0.382453 1 Xe dyy + 32 -0.368305 1 Xe dyz 27 0.310006 1 Xe dzz + 29 -0.231528 1 Xe dxy 28 -0.181715 1 Xe dxx + 24 -0.169347 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.552047D+00 + MO Center= -1.4D-16, 1.6D-18, 3.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.591811 1 Xe dyz 29 -0.839764 1 Xe dxy + 26 -0.634631 1 Xe dyz 30 0.478667 1 Xe dxz + 23 0.334801 1 Xe dxy 24 -0.190837 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.552047D+00 + MO Center= -9.2D-16, -2.6D-16, -6.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.058615 1 Xe dxx 33 -0.693762 1 Xe dzz + 22 -0.422054 1 Xe dxx 31 -0.364853 1 Xe dyy + 27 0.276592 1 Xe dzz + + Vector 24 Occ=1.000000D+00 E=-8.254255D-01 + MO Center= 4.3D-16, 1.8D-16, 6.8D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.669322 1 Xe s 4 0.625307 1 Xe s + 6 -0.397292 1 Xe s 3 -0.287491 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.044560D-01 + MO Center= 6.8D-17, -2.8D-16, -5.5D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.886162 1 Xe py 14 0.527517 1 Xe py + 18 0.333656 1 Xe pz 11 0.238375 1 Xe py + 20 0.216953 1 Xe py 15 0.198620 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-4.044560D-01 + MO Center= -1.1D-16, -4.8D-16, 8.5D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.927464 1 Xe px 13 0.552104 1 Xe px + 10 0.249485 1 Xe px 19 0.227065 1 Xe px + 18 0.179027 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-4.044560D-01 + MO Center= 5.1D-16, 9.8D-16, -1.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.867890 1 Xe pz 15 0.516640 1 Xe pz + 17 -0.327044 1 Xe py 12 0.233460 1 Xe pz + 21 0.212479 1 Xe pz 14 -0.194684 1 Xe py + 16 -0.190837 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 2.101207D-01 + MO Center= 7.7D-15, 2.4D-14, 1.2D-14, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.145913 1 Xe s 5 1.686112 1 Xe s + 34 -1.326087 1 Xe dxx 37 -1.326087 1 Xe dyy + 39 -1.326087 1 Xe dzz 4 0.819793 1 Xe s + 28 0.732131 1 Xe dxx 31 0.732131 1 Xe dyy + 33 0.732131 1 Xe dzz 3 -0.390918 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.362829D-01 + MO Center= 1.2D-14, -3.7D-14, -3.8D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.240946 1 Xe py 17 -1.123168 1 Xe py + 21 0.501926 1 Xe pz 14 -0.452823 1 Xe py + 18 -0.454288 1 Xe pz 11 -0.193901 1 Xe py + 15 -0.183153 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.362829D-01 + MO Center= -7.6D-15, 1.5D-14, -3.2D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.219866 1 Xe pz 18 -1.104089 1 Xe pz + 20 -0.505157 1 Xe py 17 0.457213 1 Xe py + 15 -0.445131 1 Xe pz 19 -0.229482 1 Xe px + 16 0.207702 1 Xe px 12 -0.190608 1 Xe pz + 14 0.184332 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 2.362829D-01 + MO Center= -1.1D-14, 3.9D-15, -2.1D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.318793 1 Xe px 16 -1.193627 1 Xe px + 13 -0.481229 1 Xe px 21 0.236466 1 Xe pz + 18 -0.214023 1 Xe pz 10 -0.206065 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 3.474003D-01 + MO Center= -1.3D-14, -4.0D-15, 2.9D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.505596 1 Xe dyz 36 -0.803454 1 Xe dxz + 35 -0.626033 1 Xe dxy 32 0.513101 1 Xe dyz + 30 -0.273814 1 Xe dxz 29 -0.213350 1 Xe dxy + 26 -0.182082 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 3.474003D-01 + MO Center= -2.8D-16, -1.5D-16, 3.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.602449 1 Xe dxz 38 0.858150 1 Xe dyz + 30 0.546108 1 Xe dxz 32 0.292454 1 Xe dyz + 24 -0.193795 1 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.474003D-01 + MO Center= 9.4D-15, -2.9D-15, 2.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.706556 1 Xe dxy 29 0.581588 1 Xe dxy + 38 0.548680 1 Xe dyz 36 -0.301546 1 Xe dxz + 23 -0.206385 1 Xe dxy 32 0.186988 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.474003D-01 + MO Center= 1.8D-15, 8.1D-16, -3.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.034170 1 Xe dzz 34 -0.671805 1 Xe dxx + 37 -0.362365 1 Xe dyy 33 0.352441 1 Xe dzz + 28 -0.228949 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 3.474003D-01 + MO Center= 7.6D-17, 1.4D-16, 8.4D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.984950 1 Xe dyy 34 -0.806296 1 Xe dxx + 31 0.335667 1 Xe dyy 28 -0.274783 1 Xe dxx + 39 -0.178653 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.205109D+00 + MO Center= -6.3D-16, 1.7D-16, -9.9D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.713648 1 Xe s 34 -2.738333 1 Xe dxx + 37 -2.738333 1 Xe dyy 39 -2.738333 1 Xe dzz + 28 1.603560 1 Xe dxx 31 1.603560 1 Xe dyy + 33 1.603560 1 Xe dzz 5 -1.506899 1 Xe s + 4 1.439181 1 Xe s 2 -0.152165 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.6s wall: 14.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 0.759 0.744 0.823 1.000 0.685 0.830 0.843 0.764 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 14 13 12 15 17 18 18 21 20 + overlap 0.732 0.779 0.759 0.693 1.000 0.871 0.636 0.755 0.953 0.637 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 22 23 24 25 26 27 28 30 29 + overlap 0.850 0.802 0.979 1.000 0.968 0.984 0.971 1.000 0.897 0.963 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 33 32 34 35 36 37 38 39 + overlap 0.915 0.896 0.820 0.749 0.793 0.793 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.52E-4 2.55E-4 2.56E-4 5.12E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:xcrho 45 52 55 0.30 0.31 0.32 0.31 0.31 0.33 5.94E-3 0.0 0.0 0.0 +dft:tabcd 45 52 55 0.20 0.21 0.22 0.20 0.20 0.21 3.85E-3 0.0 0.0 0.0 +dft:ebf 45 52 55 4.10E-2 4.60E-2 5.00E-2 4.86E-2 5.00E-2 5.19E-2 9.43E-4 0.0 0.0 0.0 +dft:excf 45 52 55 4.30E-2 4.45E-2 4.60E-2 4.17E-2 4.44E-2 4.70E-2 8.55E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 2.82E-3 2.82E-3 2.82E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.96E-5 4.12E-5 4.34E-5 8.68E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 1.60E-3 1.61E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 5.11E-3 5.12E-3 5.12E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:dgemm 76 76 76 5.00E-3 5.75E-3 6.00E-3 4.77E-3 4.86E-3 4.89E-3 6.43E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 1.00E-2 1.30E-2 1.25E-2 1.25E-2 1.25E-2 1.25E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.34D-04s + + + Task times cpu: 1.3s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.567900 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 T T T T T 1.000000 1.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -36438,12 +63774,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M08-SO Method XC Functional + Hartree-Fock (Exact) Exchange 0.568 + M08-SO gradient correction 1.000 + M08-SO Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -36455,7 +63793,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -36470,7 +63808,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -36479,18 +63817,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.56790000 Hartree-Fock Exchange - 1.00000000 M08-SO (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -36499,135 +63831,141 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 134.7 + Time prior to 1st pass: 134.7 - Time after variat. SCF: 1588.4 - Time prior to 1st pass: 1588.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.2610186760 -7.23D+03 1.68D-02 8.90D+00 1591.2 - d= 0,ls=0.0,diis 2 -7234.2722490069 -1.12D-02 2.23D-03 1.45D-03 1593.7 - d= 0,ls=0.0,diis 3 -7234.2723631932 -1.14D-04 7.16D-04 1.84D-04 1596.3 - d= 0,ls=0.0,diis 4 -7234.2723854747 -2.23D-05 7.26D-05 2.10D-06 1598.8 - d= 0,ls=0.0,diis 5 -7234.2723857591 -2.84D-07 6.68D-06 5.13D-09 1601.3 + d= 0,ls=0.0,diis 1 -7234.2610168160 -7.23D+03 8.42D-03 2.22D+00 134.9 + 8.42D-03 2.22D+00 + d= 0,ls=0.0,diis 2 -7234.2722472702 -1.12D-02 1.12D-03 3.63D-04 135.2 + 1.12D-03 3.63D-04 + d= 0,ls=0.0,diis 3 -7234.2723632263 -1.16D-04 3.58D-04 4.59D-05 135.4 + 3.58D-04 4.59D-05 + d= 0,ls=0.0,diis 4 -7234.2723854777 -2.23D-05 3.64D-05 5.24D-07 135.6 + 3.64D-05 5.24D-07 + d= 0,ls=0.0,diis 5 -7234.2723857628 -2.85D-07 3.34D-06 1.30D-09 135.8 + 3.34D-06 1.30D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.272385759142 - One electron energy = -9931.312066767228 - Coulomb energy = 2878.882000874458 - Exchange-Corr. energy = -181.842319866371 + Total DFT energy = -7234.272385762803 + One electron energy = -9931.312051999819 + Coulomb energy = 2878.881985672966 + Exchange-Corr. energy = -181.842319435951 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000034919 - Total iterative time = 12.9s + Total iterative time = 1.1s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.492652D+00 - MO Center= -3.1D-16, -4.7D-16, -4.7D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.492652D+00 + MO Center= 1.6D-17, -4.6D-16, -5.5D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.914279 1 Xe px 14 -0.702906 1 Xe py - 10 0.563356 1 Xe px 11 -0.433113 1 Xe py - 15 0.281827 1 Xe pz 12 0.173655 1 Xe pz - 7 -0.165354 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-5.492652D+00 - MO Center= 2.2D-17, -2.2D-16, 1.2D-15, r^2= 1.9D-01 + 15 1.100134 1 Xe pz 12 0.677875 1 Xe pz + 14 -0.426013 1 Xe py 11 -0.262499 1 Xe py + 9 -0.198967 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.492652D+00 + MO Center= -6.4D-17, 3.3D-16, -1.5D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.149396 1 Xe pz 12 0.708229 1 Xe pz - 14 0.248066 1 Xe py 9 -0.207876 1 Xe pz - 13 -0.163586 1 Xe px 11 0.152852 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.546570D+00 - MO Center= 9.0D-18, 1.8D-17, 1.5D-16, r^2= 2.5D-01 + 13 0.958745 1 Xe px 14 0.684074 1 Xe py + 10 0.590755 1 Xe px 11 0.421509 1 Xe py + 7 -0.173396 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.546570D+00 + MO Center= -7.6D-17, -2.0D-16, 5.9D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.376345 1 Xe dxz 32 1.250843 1 Xe dyz - 24 -0.549345 1 Xe dxz 26 -0.499253 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.546570D+00 - MO Center= -2.5D-16, 2.3D-16, 2.2D-16, r^2= 2.5D-01 + 33 1.076330 1 Xe dzz 28 -0.581981 1 Xe dxx + 31 -0.494349 1 Xe dyy 27 -0.429599 1 Xe dzz + 22 0.232288 1 Xe dxx 25 0.197311 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.546570D+00 + MO Center= 1.8D-16, -4.7D-16, 2.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.378510 1 Xe dyz 30 -1.221406 1 Xe dxz - 26 -0.550209 1 Xe dyz 24 0.487503 1 Xe dxz - 31 -0.170560 1 Xe dyy - - Vector 21 Occ=2.000000D+00 E=-2.546570D+00 - MO Center= -5.6D-16, 8.2D-16, -4.4D-17, r^2= 2.5D-01 + 31 -0.950812 1 Xe dyy 28 0.899010 1 Xe dxx + 25 0.379500 1 Xe dyy 22 -0.358824 1 Xe dxx + 29 0.225465 1 Xe dxy + + Vector 21 Occ=1.000000D+00 E=-2.546570D+00 + MO Center= 2.1D-16, 2.3D-16, 1.3D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.963380 1 Xe dyy 28 -0.864304 1 Xe dxx - 25 -0.384517 1 Xe dyy 22 0.344972 1 Xe dxx - 30 -0.305331 1 Xe dxz - - Vector 22 Occ=2.000000D+00 E=-2.546570D+00 - MO Center= -5.4D-16, -2.0D-16, -4.5D-16, r^2= 2.5D-01 + 29 1.601371 1 Xe dxy 30 0.937155 1 Xe dxz + 23 -0.639160 1 Xe dxy 24 -0.374049 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.546570D+00 + MO Center= -7.7D-17, -8.6D-17, 2.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.062936 1 Xe dzz 28 -0.627167 1 Xe dxx - 31 -0.435769 1 Xe dyy 27 -0.424253 1 Xe dzz - 22 0.250323 1 Xe dxx 29 -0.234766 1 Xe dxy - 25 0.173930 1 Xe dyy - - Vector 23 Occ=2.000000D+00 E=-2.546570D+00 - MO Center= -5.6D-16, 2.7D-16, -1.2D-18, r^2= 2.5D-01 + 30 1.436899 1 Xe dxz 32 -0.887404 1 Xe dyz + 29 -0.791561 1 Xe dxy 24 -0.573513 1 Xe dxz + 26 0.354192 1 Xe dyz 23 0.315938 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.546570D+00 + MO Center= 6.6D-18, -5.2D-17, -1.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.849214 1 Xe dxy 23 -0.738082 1 Xe dxy - - Vector 24 Occ=2.000000D+00 E=-8.235208D-01 - MO Center= 3.1D-15, -1.1D-14, -5.2D-15, r^2= 1.2D+00 + 32 1.639342 1 Xe dyz 30 0.735875 1 Xe dxz + 26 -0.654315 1 Xe dyz 29 -0.491789 1 Xe dxy + 24 -0.293712 1 Xe dxz 23 0.196289 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-8.235209D-01 + MO Center= 3.8D-16, -1.1D-16, 1.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.681810 1 Xe s 4 0.655581 1 Xe s - 6 -0.459467 1 Xe s 3 -0.293209 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.977688D-01 - MO Center= -2.4D-15, 1.4D-14, -4.2D-16, r^2= 1.7D+00 + 6 -0.459466 1 Xe s 3 -0.293209 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.977688D-01 + MO Center= -2.7D-15, 5.4D-16, -1.9D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.744230 1 Xe py 16 -0.483082 1 Xe px - 14 0.444819 1 Xe py 18 0.314248 1 Xe pz - 13 -0.288733 1 Xe px 11 0.201382 1 Xe py - 15 0.187823 1 Xe pz 20 0.188191 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-3.977688D-01 - MO Center= -6.1D-17, 1.5D-14, -2.0D-14, r^2= 1.7D+00 + 18 0.759041 1 Xe pz 16 0.547902 1 Xe px + 15 0.453671 1 Xe pz 13 0.327475 1 Xe px + 12 0.205389 1 Xe pz 21 0.191936 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.977688D-01 + MO Center= 2.1D-15, 1.9D-15, -4.8D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.701502 1 Xe px 18 0.593236 1 Xe pz - 13 0.419280 1 Xe px 15 0.354571 1 Xe pz - 17 0.204855 1 Xe py 10 0.189820 1 Xe px - 19 0.177387 1 Xe px 12 0.160524 1 Xe pz - 21 0.150010 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-3.977688D-01 - MO Center= 1.5D-15, -3.7D-15, -5.0D-15, r^2= 1.7D+00 + 16 0.727913 1 Xe px 18 -0.554122 1 Xe pz + 13 0.435066 1 Xe px 15 -0.331193 1 Xe pz + 17 0.221562 1 Xe py 10 0.196966 1 Xe px + 19 0.184065 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.977688D-01 + MO Center= -5.7D-16, 7.4D-16, 7.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.659786 1 Xe pz 17 -0.538660 1 Xe py - 16 -0.400657 1 Xe px 15 0.394348 1 Xe pz - 14 -0.321952 1 Xe py 13 -0.239469 1 Xe px - 12 0.178532 1 Xe pz 21 0.166838 1 Xe pz - + 17 0.909532 1 Xe py 14 0.543618 1 Xe py + 11 0.246111 1 Xe py 16 -0.236526 1 Xe px + 20 0.229991 1 Xe py + Vector 28 Occ=0.000000D+00 E= 1.957548D-01 - MO Center= 5.8D-14, -1.4D-13, -8.3D-14, r^2= 4.2D+00 + MO Center= 5.3D-15, -3.1D-14, 3.2D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.005108 1 Xe s 5 1.732709 1 Xe s @@ -36635,80 +63973,77 @@ set dft:direct F 39 -1.256198 1 Xe dzz 4 0.744992 1 Xe s 28 0.673682 1 Xe dxx 31 0.673682 1 Xe dyy 33 0.673682 1 Xe dzz 3 -0.390640 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 2.318369D-01 - MO Center= 2.4D-14, 1.6D-18, 1.1D-13, r^2= 5.0D+00 + + Vector 29 Occ=0.000000D+00 E= 2.318368D-01 + MO Center= -1.3D-15, 1.3D-14, -3.8D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.284296 1 Xe pz 18 -1.167537 1 Xe pz - 15 -0.472662 1 Xe pz 19 0.305612 1 Xe px - 16 -0.277828 1 Xe px 20 0.224039 1 Xe py - 12 -0.202858 1 Xe pz 17 -0.203671 1 Xe py - - Vector 30 Occ=0.000000D+00 E= 2.318369D-01 - MO Center= -4.3D-14, -7.3D-15, 1.6D-14, r^2= 5.0D+00 + 21 1.234533 1 Xe pz 18 -1.122298 1 Xe pz + 20 -0.515064 1 Xe py 17 0.468238 1 Xe py + 15 -0.454348 1 Xe pz 12 -0.194998 1 Xe pz + 14 0.189560 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 2.318368D-01 + MO Center= -1.1D-15, -1.2D-14, -1.1D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.258186 1 Xe px 16 -1.143800 1 Xe px - 13 -0.463052 1 Xe px 21 -0.350823 1 Xe pz - 18 0.318929 1 Xe pz 20 0.294789 1 Xe py - 17 -0.267989 1 Xe py 10 -0.198734 1 Xe px - - Vector 31 Occ=0.000000D+00 E= 2.318369D-01 - MO Center= -5.0D-14, 8.2D-14, -3.2D-14, r^2= 5.0D+00 + 19 1.289273 1 Xe px 16 -1.172061 1 Xe px + 13 -0.474494 1 Xe px 20 -0.307000 1 Xe py + 17 0.279089 1 Xe py 10 -0.203644 1 Xe px + 21 -0.191142 1 Xe pz 18 0.173764 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 2.318368D-01 + MO Center= 1.8D-14, 1.6D-14, 7.7D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.286824 1 Xe py 17 -1.169834 1 Xe py - 14 -0.473592 1 Xe py 19 -0.341437 1 Xe px - 16 0.310396 1 Xe px 11 -0.203258 1 Xe py - - Vector 32 Occ=0.000000D+00 E= 3.576808D-01 - MO Center= 2.0D-14, 4.1D-14, 1.8D-14, r^2= 1.9D+00 + 20 1.197276 1 Xe py 17 -1.088428 1 Xe py + 21 0.482080 1 Xe pz 14 -0.440636 1 Xe py + 18 -0.438253 1 Xe pz 19 0.356564 1 Xe px + 16 -0.324148 1 Xe px 11 -0.189113 1 Xe py + 15 -0.177421 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 3.576807D-01 + MO Center= -1.9D-14, 8.9D-15, 2.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.921683 1 Xe dyy 39 -0.646631 1 Xe dzz - 38 0.621225 1 Xe dyz 35 0.424148 1 Xe dxy - 31 0.314461 1 Xe dyy 34 -0.275052 1 Xe dxx - 36 -0.227798 1 Xe dxz 33 -0.220618 1 Xe dzz - 32 0.211950 1 Xe dyz - - Vector 33 Occ=0.000000D+00 E= 3.576808D-01 - MO Center= 1.7D-15, 3.9D-15, -1.3D-15, r^2= 1.9D+00 + 35 1.669361 1 Xe dxy 36 0.701489 1 Xe dxz + 29 0.569554 1 Xe dxy 30 0.239335 1 Xe dxz + 23 -0.202413 1 Xe dxy 38 0.159461 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 3.576807D-01 + MO Center= 1.5D-15, 1.4D-15, -1.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.627081 1 Xe dyz 36 0.597983 1 Xe dxz - 32 0.555129 1 Xe dyz 37 -0.314977 1 Xe dyy - 30 0.204020 1 Xe dxz 26 -0.197287 1 Xe dyz - 34 0.170564 1 Xe dxx - - Vector 34 Occ=0.000000D+00 E= 3.576808D-01 - MO Center= -1.9D-16, 7.4D-16, -8.2D-16, r^2= 1.9D+00 + 38 1.376078 1 Xe dyz 36 1.042318 1 Xe dxz + 35 -0.569443 1 Xe dxy 32 0.469491 1 Xe dyz + 30 0.355619 1 Xe dxz 29 -0.194283 1 Xe dxy + 26 -0.166852 1 Xe dyz + + Vector 34 Occ=0.000000D+00 E= 3.576807D-01 + MO Center= -1.7D-15, -5.7D-17, 7.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.430101 1 Xe dxz 35 -0.857529 1 Xe dxy - 30 0.487923 1 Xe dxz 37 0.351669 1 Xe dyy - 38 -0.334711 1 Xe dyz 29 -0.292572 1 Xe dxy - 34 -0.276699 1 Xe dxx 24 -0.173403 1 Xe dxz - - Vector 35 Occ=0.000000D+00 E= 3.576808D-01 - MO Center= -9.5D-16, 1.8D-15, 1.1D-15, r^2= 1.9D+00 + 36 1.313685 1 Xe dxz 38 -1.176973 1 Xe dyz + 30 0.448204 1 Xe dxz 35 -0.439602 1 Xe dxy + 32 -0.401560 1 Xe dyz 24 -0.159287 1 Xe dxz + + Vector 35 Occ=0.000000D+00 E= 3.576807D-01 + MO Center= -8.2D-16, 1.2D-16, -7.8D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.542213 1 Xe dxy 36 0.886173 1 Xe dxz - 29 0.526174 1 Xe dxy 38 -0.337257 1 Xe dyz - 30 0.302345 1 Xe dxz 23 -0.186996 1 Xe dxy - - Vector 36 Occ=0.000000D+00 E= 3.576808D-01 - MO Center= -1.1D-14, -2.8D-16, -1.5D-15, r^2= 1.9D+00 + 39 1.048292 1 Xe dzz 34 -0.567552 1 Xe dxx + 37 -0.480740 1 Xe dyy 33 0.357657 1 Xe dzz + 28 -0.193638 1 Xe dxx 31 -0.164019 1 Xe dyy + + Vector 36 Occ=0.000000D+00 E= 3.576807D-01 + MO Center= -3.6D-16, -3.3D-16, 6.3D-18, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.959130 1 Xe dxx 39 -0.805666 1 Xe dzz - 28 0.327237 1 Xe dxx 33 -0.274878 1 Xe dzz - 36 0.253605 1 Xe dxz 38 -0.212592 1 Xe dyz - 37 -0.153464 1 Xe dyy - + 37 -0.932908 1 Xe dyy 34 0.882787 1 Xe dxx + 31 -0.318290 1 Xe dyy 28 0.301190 1 Xe dxx + Vector 37 Occ=0.000000D+00 E= 1.184527D+00 - MO Center= 3.3D-16, -2.9D-16, -4.1D-16, r^2= 2.8D+00 + MO Center= -2.0D-16, 4.5D-16, 1.7D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.823013 1 Xe s 34 -2.767995 1 Xe dxx @@ -36716,22 +64051,335 @@ set dft:direct F 28 1.618149 1 Xe dxx 31 1.618149 1 Xe dyy 33 1.618149 1 Xe dzz 4 1.463663 1 Xe s 5 -1.454475 1 Xe s 2 -0.150932 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.492652D+00 + MO Center= 2.7D-16, -1.4D-16, 6.0D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.962912 1 Xe px 10 0.593322 1 Xe px + 15 0.587469 1 Xe pz 14 -0.370255 1 Xe py + 12 0.361984 1 Xe pz 11 -0.228142 1 Xe py + 7 -0.174149 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.492652D+00 + MO Center= 4.3D-16, 3.8D-16, -5.9D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.084820 1 Xe py 11 0.668439 1 Xe py + 13 0.473369 1 Xe px 10 0.291678 1 Xe px + 8 -0.196197 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.546570D+00 + MO Center= 3.0D-16, 9.6D-17, -3.0D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.991572 1 Xe dzz 28 -0.855111 1 Xe dxx + 27 -0.395769 1 Xe dzz 22 0.341303 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.546570D+00 + MO Center= -1.8D-16, -2.0D-16, 4.7D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.091702 1 Xe dxy 31 0.867937 1 Xe dyy + 28 -0.518908 1 Xe dxx 23 -0.435734 1 Xe dxy + 33 -0.349029 1 Xe dzz 25 -0.346422 1 Xe dyy + 22 0.207113 1 Xe dxx + + Vector 21 Occ=1.000000D+00 E=-2.546570D+00 + MO Center= 7.8D-17, 3.0D-17, 1.7D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.504604 1 Xe dxy 31 -0.615593 1 Xe dyy + 23 -0.600537 1 Xe dxy 28 0.380580 1 Xe dxx + 30 -0.249508 1 Xe dxz 25 0.245703 1 Xe dyy + 33 0.235013 1 Xe dzz 22 -0.151902 1 Xe dxx + + Vector 22 Occ=1.000000D+00 E=-2.546570D+00 + MO Center= -2.8D-17, -8.9D-17, 1.1D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.750097 1 Xe dyz 26 -0.698521 1 Xe dyz + 30 0.640853 1 Xe dxz 24 -0.255786 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.546570D+00 + MO Center= -2.5D-16, 7.0D-17, -1.3D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.730032 1 Xe dxz 24 -0.690513 1 Xe dxz + 32 -0.646927 1 Xe dyz 26 0.258210 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-8.235209D-01 + MO Center= 1.3D-15, -1.1D-15, 1.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.681810 1 Xe s 4 0.655581 1 Xe s + 6 -0.459466 1 Xe s 3 -0.293209 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.977688D-01 + MO Center= 9.2D-16, 5.5D-16, -5.6D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.904063 1 Xe pz 15 0.540349 1 Xe pz + 16 0.248509 1 Xe px 12 0.244631 1 Xe pz + 21 0.228608 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.977688D-01 + MO Center= 3.1D-15, 8.6D-16, 2.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.915432 1 Xe py 14 0.547145 1 Xe py + 11 0.247707 1 Xe py 20 0.231483 1 Xe py + 16 0.217691 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.977688D-01 + MO Center= 2.6D-16, -2.7D-15, 8.3D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.881392 1 Xe px 13 0.526799 1 Xe px + 18 -0.260915 1 Xe pz 10 0.238496 1 Xe px + 19 0.222875 1 Xe px 17 -0.202656 1 Xe py + 15 -0.155946 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 1.957548D-01 + MO Center= 7.6D-14, -5.8D-15, -7.5D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.005108 1 Xe s 5 1.732709 1 Xe s + 34 -1.256198 1 Xe dxx 37 -1.256198 1 Xe dyy + 39 -1.256198 1 Xe dzz 4 0.744992 1 Xe s + 28 0.673682 1 Xe dxx 31 0.673682 1 Xe dyy + 33 0.673682 1 Xe dzz 3 -0.390640 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.318368D-01 + MO Center= -1.2D-14, 2.4D-15, 1.0D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.041653 1 Xe py 17 -0.946953 1 Xe py + 21 0.841194 1 Xe pz 18 -0.764718 1 Xe pz + 14 -0.383361 1 Xe py 15 -0.309586 1 Xe pz + 11 -0.164532 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 2.318368D-01 + MO Center= -1.1D-14, 2.1D-14, -2.2D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961817 1 Xe pz 18 -0.874375 1 Xe pz + 20 -0.767069 1 Xe py 17 0.697332 1 Xe py + 19 0.528699 1 Xe px 16 -0.480633 1 Xe px + 15 -0.353979 1 Xe pz 14 0.282306 1 Xe py + 13 -0.194578 1 Xe px 12 -0.151922 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 2.318368D-01 + MO Center= -6.3D-14, -1.8D-14, 1.9D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.230091 1 Xe px 16 -1.118260 1 Xe px + 13 -0.452713 1 Xe px 21 -0.400389 1 Xe pz + 18 0.363988 1 Xe pz 20 0.345794 1 Xe py + 17 -0.314357 1 Xe py 10 -0.194297 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 3.576807D-01 + MO Center= 7.1D-15, -3.3D-16, 4.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.256825 1 Xe dxz 35 1.009516 1 Xe dxy + 38 0.839963 1 Xe dyz 30 0.428805 1 Xe dxz + 29 0.344428 1 Xe dxy 32 0.286579 1 Xe dyz + 24 -0.152393 1 Xe dxz + + Vector 33 Occ=0.000000D+00 E= 3.576807D-01 + MO Center= -3.2D-17, 6.9D-16, -6.0D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.510764 1 Xe dxy 36 -0.873837 1 Xe dxz + 29 0.515444 1 Xe dxy 38 -0.508214 1 Xe dyz + 30 -0.298137 1 Xe dxz 23 -0.183183 1 Xe dxy + 32 -0.173393 1 Xe dyz + + Vector 34 Occ=0.000000D+00 E= 3.576807D-01 + MO Center= -7.6D-16, 1.1D-15, 3.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.529857 1 Xe dyz 36 -0.980344 1 Xe dxz + 32 0.521958 1 Xe dyz 30 -0.334475 1 Xe dxz + 26 -0.185498 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.576807D-01 + MO Center= 2.4D-16, 6.9D-16, -1.0D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.967801 1 Xe dyy 39 -0.835453 1 Xe dzz + 31 0.330195 1 Xe dyy 33 -0.285040 1 Xe dzz + + Vector 36 Occ=0.000000D+00 E= 3.576807D-01 + MO Center= -4.0D-15, 4.3D-16, -1.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.041111 1 Xe dxx 39 -0.635171 1 Xe dzz + 37 -0.405939 1 Xe dyy 28 0.355207 1 Xe dxx + 33 -0.216708 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.184527D+00 + MO Center= -5.4D-16, 2.8D-16, 6.6D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.823013 1 Xe s 34 -2.767995 1 Xe dxx + 37 -2.767995 1 Xe dyy 39 -2.767995 1 Xe dzz + 28 1.618149 1 Xe dxx 31 1.618149 1 Xe dyy + 33 1.618149 1 Xe dzz 4 1.463663 1 Xe s + 5 -1.454475 1 Xe s 2 -0.150932 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.8s wall: 14.8s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 9 8 7 12 + overlap 1.000 1.000 0.910 0.956 0.910 1.000 0.953 0.927 0.892 0.555 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 12 11 10 15 16 17 18 19 20 + overlap 0.707 0.754 0.708 0.631 1.000 0.746 0.661 0.839 0.937 0.681 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 23 22 24 25 27 26 28 30 31 + overlap 0.591 0.850 0.950 1.000 0.919 0.837 0.883 1.000 0.900 0.868 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 32 33 34 35 36 37 38 39 + overlap 0.918 0.817 0.748 0.928 0.766 0.766 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.55E-4 2.57E-4 2.61E-4 5.22E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:xcrho 45 52 55 0.31 0.32 0.33 0.31 0.32 0.33 5.93E-3 0.0 0.0 0.0 +dft:tabcd 45 52 55 0.20 0.20 0.21 0.20 0.20 0.21 3.83E-3 0.0 0.0 0.0 +dft:ebf 45 52 55 4.60E-2 4.90E-2 5.40E-2 4.85E-2 4.98E-2 5.25E-2 9.54E-4 0.0 0.0 0.0 +dft:excf 45 52 55 4.00E-2 4.37E-2 4.90E-2 4.11E-2 4.44E-2 4.78E-2 8.69E-4 0.0 0.0 0.0 +dft:diag 11 11 11 4.00E-3 4.00E-3 4.00E-3 2.83E-3 2.83E-3 2.83E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.10E-5 4.24E-5 4.48E-5 8.96E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 3.00E-3 3.00E-3 3.00E-3 1.63E-3 1.63E-3 1.63E-3 1.63E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 5.13E-3 5.14E-3 5.14E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.1 1.1 1.1 1.1 1.1 1.1 0.23 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.50E-3 5.00E-3 4.78E-3 4.87E-3 4.90E-3 6.44E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 1.00E-2 1.30E-2 1.22E-2 1.22E-2 1.22E-2 1.22E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.67D-04s + + + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 T T T T T 1.000000 1.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -36749,12 +64397,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M11-L Method XC Functional + M11-L gradient correction 1.000 + M11-L Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -36766,7 +64415,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -36781,7 +64430,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -36790,17 +64439,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M11-L (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -36809,206 +64453,220 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 136.0 + Time prior to 1st pass: 136.0 - Time after variat. SCF: 1603.2 - Time prior to 1st pass: 1603.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.5062750416 -7.23D+03 3.53D-02 7.11D+01 1605.5 - d= 0,ls=0.0,diis 2 -7233.5605914284 -5.43D-02 2.74D-03 5.40D-03 1607.7 - d= 0,ls=0.0,diis 3 -7233.5607033674 -1.12D-04 1.03D-03 3.11D-04 1610.0 - d= 0,ls=0.0,diis 4 -7233.5607370656 -3.37D-05 2.46D-04 2.23D-05 1612.3 - d= 0,ls=0.0,diis 5 -7233.5607404395 -3.37D-06 1.09D-05 3.67D-08 1614.5 - d= 0,ls=0.0,diis 6 -7233.5607404464 -6.90D-09 1.33D-07 5.74D-12 1616.8 + d= 0,ls=0.0,diis 1 -7233.5062714205 -7.23D+03 1.77D-02 1.78D+01 136.3 + 1.77D-02 1.78D+01 + d= 0,ls=0.0,diis 2 -7233.5605879186 -5.43D-02 1.37D-03 1.35D-03 136.5 + 1.37D-03 1.35D-03 + d= 0,ls=0.0,diis 3 -7233.5606999244 -1.12D-04 5.17D-04 7.79D-05 136.7 + 5.17D-04 7.79D-05 + d= 0,ls=0.0,diis 4 -7233.5607370271 -3.71D-05 1.24D-04 5.60D-06 137.0 + 1.24D-04 5.60D-06 + d= 0,ls=0.0,diis 5 -7233.5607404367 -3.41D-06 5.40D-06 9.33D-09 137.2 + 5.40D-06 9.33D-09 + d= 0,ls=0.0,diis 6 -7233.5607404436 -6.86D-09 4.05D-08 4.28D-13 137.4 + 4.05D-08 4.28D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7233.560740446409 - One electron energy = -9933.592705471294 - Coulomb energy = 2881.499338000722 - Exchange-Corr. energy = -181.467372975837 + Total DFT energy = -7233.560740443562 + One electron energy = -9933.592683744529 + Coulomb energy = 2881.499315662278 + Exchange-Corr. energy = -181.467372361311 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000035728 - Total iterative time = 13.6s + Total iterative time = 1.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.465452D+00 - MO Center= -3.9D-16, -8.5D-17, -2.7D-17, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.465452D+00 + MO Center= -3.6D-17, -9.0D-17, 2.7D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.131167 1 Xe px 10 0.685477 1 Xe px - 14 0.322332 1 Xe py 15 -0.235377 1 Xe pz - 7 -0.199565 1 Xe px 11 0.195330 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-5.465452D+00 - MO Center= -9.0D-17, 8.6D-16, -1.3D-16, r^2= 1.9D-01 + 14 1.048419 1 Xe py 11 0.635332 1 Xe py + 15 -0.547071 1 Xe pz 12 -0.331520 1 Xe pz + 13 -0.200923 1 Xe px 8 -0.184967 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.465452D+00 + MO Center= -1.1D-15, -2.6D-16, 2.4D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.155391 1 Xe py 11 0.700156 1 Xe py - 13 -0.314776 1 Xe px 8 -0.203839 1 Xe py - 10 -0.190751 1 Xe px - - Vector 19 Occ=2.000000D+00 E=-2.400690D+00 - MO Center= -2.1D-16, -2.9D-17, -2.5D-18, r^2= 2.5D-01 + 13 1.182554 1 Xe px 10 0.716617 1 Xe px + 7 -0.208631 1 Xe px 14 0.180912 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.400690D+00 + MO Center= -2.9D-16, 1.5D-15, 8.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.005082 1 Xe dyy 28 -0.811267 1 Xe dxx - 25 -0.402989 1 Xe dyy 22 0.325279 1 Xe dxx - 30 -0.289403 1 Xe dxz 33 -0.193815 1 Xe dzz - - Vector 20 Occ=2.000000D+00 E=-2.400690D+00 - MO Center= -1.2D-16, -1.9D-17, -1.3D-16, r^2= 2.5D-01 + 33 1.023563 1 Xe dzz 31 -0.764043 1 Xe dyy + 27 -0.410399 1 Xe dzz 30 -0.311885 1 Xe dxz + 25 0.306344 1 Xe dyy 28 -0.259520 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.400690D+00 + MO Center= 1.0D-15, 7.2D-16, -3.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.846362 1 Xe dxz 24 -0.740301 1 Xe dxz - - Vector 21 Occ=2.000000D+00 E=-2.400690D+00 - MO Center= 6.5D-19, -1.0D-16, 7.4D-17, r^2= 2.5D-01 + 28 1.032940 1 Xe dxx 31 -0.709936 1 Xe dyy + 22 -0.414159 1 Xe dxx 30 -0.358369 1 Xe dxz + 33 -0.323004 1 Xe dzz 25 0.284650 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.400690D+00 + MO Center= -1.4D-15, -2.8D-16, -4.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.869288 1 Xe dyz 26 -0.749494 1 Xe dyz - - Vector 22 Occ=2.000000D+00 E=-2.400690D+00 - MO Center= -1.5D-16, 1.0D-16, 1.6D-18, r^2= 2.5D-01 + 30 1.661122 1 Xe dxz 24 -0.666029 1 Xe dxz + 29 -0.630613 1 Xe dxy 32 0.343085 1 Xe dyz + 31 -0.267562 1 Xe dyy 23 0.252845 1 Xe dxy + 28 0.173188 1 Xe dxx + + Vector 22 Occ=1.000000D+00 E=-2.400690D+00 + MO Center= 1.6D-16, 4.2D-17, 6.6D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.869568 1 Xe dxy 23 -0.749606 1 Xe dxy - - Vector 23 Occ=2.000000D+00 E=-2.400690D+00 - MO Center= 3.1D-16, 1.4D-18, -1.1D-16, r^2= 2.5D-01 + 29 1.651441 1 Xe dxy 32 0.737436 1 Xe dyz + 23 -0.662148 1 Xe dxy 30 0.469215 1 Xe dxz + 26 -0.295676 1 Xe dyz 24 -0.188132 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.400690D+00 + MO Center= 1.1D-16, -5.9D-18, -5.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.061809 1 Xe dzz 28 -0.697422 1 Xe dxx - 27 -0.425734 1 Xe dzz 31 -0.364388 1 Xe dyy - 22 0.279632 1 Xe dxx - - Vector 24 Occ=2.000000D+00 E=-7.020611D-01 - MO Center= 7.4D-16, -5.0D-16, -5.1D-16, r^2= 1.2D+00 + 32 1.683264 1 Xe dyz 26 -0.674907 1 Xe dyz + 29 -0.595043 1 Xe dxy 30 -0.538978 1 Xe dxz + 23 0.238583 1 Xe dxy 24 0.216104 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-7.020611D-01 + MO Center= -1.5D-15, -2.0D-15, 6.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.754764 1 Xe s 6 -0.418794 1 Xe s 4 0.360454 1 Xe s 3 -0.250695 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.313966D-01 - MO Center= 1.3D-15, -3.9D-14, 2.1D-14, r^2= 1.8D+00 + + Vector 25 Occ=1.000000D+00 E=-3.313965D-01 + MO Center= 3.2D-16, -1.7D-14, 1.6D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.911815 1 Xe px 13 0.529915 1 Xe px - 10 0.234464 1 Xe px 19 0.233645 1 Xe px - 18 0.216546 1 Xe pz - - Vector 26 Occ=2.000000D+00 E=-3.313966D-01 - MO Center= 2.4D-15, -1.5D-16, 1.7D-15, r^2= 1.8D+00 + 18 0.780090 1 Xe pz 15 0.453362 1 Xe pz + 17 -0.450265 1 Xe py 16 0.264864 1 Xe px + 14 -0.261678 1 Xe py 12 0.200593 1 Xe pz + 21 0.199892 1 Xe pz 13 0.153930 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.313965D-01 + MO Center= -2.0D-15, 3.6D-15, 5.5D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.911417 1 Xe pz 15 0.529684 1 Xe pz - 12 0.234362 1 Xe pz 21 0.233543 1 Xe pz - 16 -0.219551 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-3.313966D-01 - MO Center= -6.1D-15, -1.8D-15, -9.1D-16, r^2= 1.8D+00 + 16 0.897407 1 Xe px 13 0.521542 1 Xe px + 18 -0.268714 1 Xe pz 10 0.230760 1 Xe px + 19 0.229953 1 Xe px 15 -0.156167 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.313965D-01 + MO Center= 1.5D-15, 9.7D-15, -9.3D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.935815 1 Xe py 14 0.543863 1 Xe py - 11 0.240636 1 Xe py 20 0.239795 1 Xe py - + 17 0.821467 1 Xe py 14 0.477408 1 Xe py + 18 0.447978 1 Xe pz 15 0.260349 1 Xe pz + 11 0.211232 1 Xe py 20 0.210494 1 Xe py + Vector 28 Occ=0.000000D+00 E= 1.502427D-01 - MO Center= 1.1D-13, 3.6D-14, 1.9D-14, r^2= 4.3D+00 + MO Center= -1.6D-14, -5.3D-14, 2.1D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.157715 1 Xe s 5 1.728667 1 Xe s 34 -1.326304 1 Xe dxx 37 -1.326304 1 Xe dyy - 39 -1.326304 1 Xe dzz 4 0.686180 1 Xe s - 28 0.670832 1 Xe dxx 31 0.670832 1 Xe dyy - 33 0.670832 1 Xe dzz 3 -0.373694 1 Xe s - + 39 -1.326304 1 Xe dzz 4 0.686179 1 Xe s + 28 0.670831 1 Xe dxx 31 0.670831 1 Xe dyy + 33 0.670831 1 Xe dzz 3 -0.373694 1 Xe s + Vector 29 Occ=0.000000D+00 E= 1.926038D-01 - MO Center= 6.5D-14, 7.8D-14, 3.6D-14, r^2= 5.0D+00 + MO Center= -7.3D-15, 1.7D-14, 2.4D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.158249 1 Xe pz 18 1.054750 1 Xe pz - 19 0.650383 1 Xe px 16 -0.592266 1 Xe px - 15 0.417856 1 Xe pz 13 -0.234635 1 Xe px - 12 0.175409 1 Xe pz 20 0.164812 1 Xe py - 17 -0.150085 1 Xe py - + 21 -1.334947 1 Xe pz 18 1.215660 1 Xe pz + 15 0.481602 1 Xe pz 12 0.202169 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 1.926038D-01 - MO Center= -9.0D-14, -2.4D-14, -4.0D-14, r^2= 5.0D+00 + MO Center= -4.8D-15, -3.5D-14, 3.5D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.169179 1 Xe px 16 1.064704 1 Xe px - 21 -0.650184 1 Xe pz 18 0.592085 1 Xe pz - 13 0.421799 1 Xe px 15 0.234563 1 Xe pz - 10 0.177064 1 Xe px - + 20 -1.334411 1 Xe py 17 1.215171 1 Xe py + 14 0.481409 1 Xe py 11 0.202088 1 Xe py + Vector 31 Occ=0.000000D+00 E= 1.926038D-01 - MO Center= -1.4D-14, -3.0D-14, 9.0D-15, r^2= 5.0D+00 + MO Center= 1.9D-14, -8.8D-15, -1.1D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.327613 1 Xe py 17 1.208980 1 Xe py - 14 0.478956 1 Xe py 11 0.201058 1 Xe py - 21 -0.165596 1 Xe pz 18 0.150799 1 Xe pz - + 19 -1.331444 1 Xe px 16 1.212469 1 Xe px + 13 0.480338 1 Xe px 10 0.201638 1 Xe px + Vector 32 Occ=0.000000D+00 E= 2.536986D-01 - MO Center= -4.2D-14, -2.3D-16, -7.5D-14, r^2= 1.9D+00 + MO Center= 1.9D-14, -5.1D-15, -1.5D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.342789 1 Xe dxy 36 -0.697728 1 Xe dxz - 37 0.539752 1 Xe dyy 29 0.451217 1 Xe dxy - 39 -0.442357 1 Xe dzz 30 -0.234458 1 Xe dxz - 31 0.181373 1 Xe dyy 23 -0.160381 1 Xe dxy - + 39 -0.895940 1 Xe dzz 34 0.835581 1 Xe dxx + 35 -0.503404 1 Xe dxy 33 -0.301063 1 Xe dzz + 28 0.280780 1 Xe dxx 29 -0.169159 1 Xe dxy + Vector 33 Occ=0.000000D+00 E= 2.536986D-01 - MO Center= -1.1D-14, -1.8D-14, 4.6D-14, r^2= 1.9D+00 + MO Center= 1.7D-15, 1.4D-14, 3.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.874854 1 Xe dxy 37 -0.859651 1 Xe dyy - 39 0.593787 1 Xe dzz 36 -0.455052 1 Xe dxz - 29 0.293977 1 Xe dxy 31 -0.288868 1 Xe dyy - 34 0.265864 1 Xe dxx 33 0.199530 1 Xe dzz - 30 -0.152911 1 Xe dxz - + 38 1.267478 1 Xe dyz 35 1.141995 1 Xe dxy + 32 0.425911 1 Xe dyz 29 0.383744 1 Xe dxy + 37 0.343533 1 Xe dyy 39 -0.269910 1 Xe dzz + 26 -0.151386 1 Xe dyz + Vector 34 Occ=0.000000D+00 E= 2.536986D-01 - MO Center= -2.9D-15, -6.8D-15, -1.3D-14, r^2= 1.9D+00 + MO Center= 1.6D-15, 3.9D-15, -7.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.761834 1 Xe dyz 32 0.592029 1 Xe dyz - 35 0.265100 1 Xe dxy 26 -0.210432 1 Xe dyz - 34 -0.194084 1 Xe dxx - + 36 1.541906 1 Xe dxz 35 -0.722000 1 Xe dxy + 38 0.624107 1 Xe dyz 30 0.518126 1 Xe dxz + 29 -0.242614 1 Xe dxy 32 0.209719 1 Xe dyz + 24 -0.184164 1 Xe dxz + Vector 35 Occ=0.000000D+00 E= 2.536986D-01 - MO Center= -7.9D-15, 1.6D-15, 5.5D-15, r^2= 1.9D+00 + MO Center= -4.0D-14, 5.0D-14, -1.5D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.612592 1 Xe dxz 35 0.810706 1 Xe dxy - 30 0.541879 1 Xe dxz 29 0.272421 1 Xe dxy - 38 -0.196086 1 Xe dyz 24 -0.192606 1 Xe dxz - + 37 0.972246 1 Xe dyy 34 -0.615567 1 Xe dxx + 35 -0.554647 1 Xe dxy 39 -0.356680 1 Xe dzz + 31 0.326704 1 Xe dyy 38 -0.245318 1 Xe dyz + 28 -0.206849 1 Xe dxx 29 -0.186378 1 Xe dxy + 36 -0.184335 1 Xe dxz + Vector 36 Occ=0.000000D+00 E= 2.536986D-01 - MO Center= -6.6D-15, 2.2D-15, -1.2D-14, r^2= 1.9D+00 + MO Center= 2.9D-14, 1.9D-14, -1.8D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.990483 1 Xe dxx 39 -0.729728 1 Xe dzz - 38 0.364365 1 Xe dyz 28 0.332832 1 Xe dxx - 37 -0.260755 1 Xe dyy 33 -0.245210 1 Xe dzz - + 38 1.108428 1 Xe dyz 35 -0.958185 1 Xe dxy + 36 -0.932458 1 Xe dxz 32 0.372465 1 Xe dyz + 29 -0.321979 1 Xe dxy 30 -0.313334 1 Xe dxz + 39 0.307822 1 Xe dzz 37 -0.186043 1 Xe dyy + Vector 37 Occ=0.000000D+00 E= 1.142632D+00 - MO Center= 2.7D-17, 7.8D-17, 6.7D-16, r^2= 2.7D+00 + MO Center= 7.6D-16, 5.2D-16, 9.0D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.715173 1 Xe s 34 -2.753135 1 Xe dxx @@ -37016,23 +64674,342 @@ set dft:direct F 28 1.687378 1 Xe dxx 31 1.687378 1 Xe dyy 33 1.687378 1 Xe dzz 4 1.610781 1 Xe s 5 -1.590065 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.465452D+00 + MO Center= -1.3D-17, -6.6D-17, -4.0D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.165650 1 Xe pz 12 0.706373 1 Xe pz + 13 0.268046 1 Xe px 9 -0.205649 1 Xe pz + 10 0.162434 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.465452D+00 + MO Center= 5.6D-17, 3.1D-17, 1.1D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.164970 1 Xe px 10 0.705961 1 Xe px + 15 -0.274178 1 Xe pz 7 -0.205529 1 Xe px + 12 -0.166150 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.400690D+00 + MO Center= 6.4D-18, -2.3D-16, -3.1D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.987671 1 Xe dzz 31 -0.818182 1 Xe dyy + 27 -0.396008 1 Xe dzz 29 0.350082 1 Xe dxy + 25 0.328051 1 Xe dyy 28 -0.169489 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.400690D+00 + MO Center= 2.4D-17, -1.5D-16, 3.8D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.759264 1 Xe dxy 23 -0.705379 1 Xe dxy + 28 0.298645 1 Xe dxx 33 -0.281931 1 Xe dzz + 30 0.237433 1 Xe dxz + + Vector 21 Occ=1.000000D+00 E=-2.400690D+00 + MO Center= 4.3D-17, -8.4D-17, -1.6D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.425651 1 Xe dxz 32 -0.668244 1 Xe dyz + 24 -0.571617 1 Xe dxz 28 0.527236 1 Xe dxx + 29 -0.415242 1 Xe dxy 31 -0.314347 1 Xe dyy + 26 0.267933 1 Xe dyz 33 -0.212890 1 Xe dzz + 22 -0.211396 1 Xe dxx 23 0.166492 1 Xe dxy + + Vector 22 Occ=1.000000D+00 E=-2.400690D+00 + MO Center= -1.8D-16, 9.7D-17, 2.5D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.868318 1 Xe dxx 30 -0.803339 1 Xe dxz + 31 -0.628758 1 Xe dyy 32 0.588064 1 Xe dyz + 22 -0.348153 1 Xe dxx 24 0.322100 1 Xe dxz + 29 -0.301842 1 Xe dxy 25 0.252101 1 Xe dyy + 33 -0.239560 1 Xe dzz 26 -0.235785 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.400690D+00 + MO Center= -5.3D-16, -6.9D-16, 1.2D-15, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.637652 1 Xe dyz 30 0.866400 1 Xe dxz + 26 -0.656619 1 Xe dyz 24 -0.347384 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-7.020611D-01 + MO Center= -2.1D-15, -7.7D-16, 7.7D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.754764 1 Xe s 6 -0.418794 1 Xe s + 4 0.360454 1 Xe s 3 -0.250695 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.313965D-01 + MO Center= -2.9D-15, -2.4D-14, -3.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.893010 1 Xe py 14 0.518987 1 Xe py + 11 0.229629 1 Xe py 20 0.228826 1 Xe py + 16 -0.210748 1 Xe px 18 0.198874 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.313965D-01 + MO Center= -1.8D-15, 1.8D-15, -5.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.814797 1 Xe pz 15 0.473532 1 Xe pz + 16 -0.379577 1 Xe px 17 -0.271035 1 Xe py + 13 -0.220597 1 Xe px 12 0.209517 1 Xe pz + 21 0.208785 1 Xe pz 14 -0.157516 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.313965D-01 + MO Center= 2.8D-15, -5.9D-16, 5.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.832430 1 Xe px 13 0.483779 1 Xe px + 18 0.421886 1 Xe pz 15 0.245186 1 Xe pz + 10 0.214051 1 Xe px 19 0.213303 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.502427D-01 + MO Center= -1.7D-13, -2.1D-13, 1.1D-13, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.157715 1 Xe s 5 1.728667 1 Xe s + 34 -1.326304 1 Xe dxx 37 -1.326304 1 Xe dyy + 39 -1.326304 1 Xe dzz 4 0.686179 1 Xe s + 28 0.670831 1 Xe dxx 31 0.670831 1 Xe dyy + 33 0.670831 1 Xe dzz 3 -0.373694 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.926038D-01 + MO Center= 2.3D-13, 1.6D-13, -3.1D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.015632 1 Xe px 16 0.924877 1 Xe px + 20 -0.860653 1 Xe py 17 0.783747 1 Xe py + 13 0.366404 1 Xe px 14 0.310493 1 Xe py + 10 0.153811 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 1.926038D-01 + MO Center= 4.6D-16, -3.2D-14, -2.6D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.865027 1 Xe py 21 -0.810529 1 Xe pz + 17 0.787730 1 Xe py 18 0.738102 1 Xe pz + 19 0.621670 1 Xe px 16 -0.566119 1 Xe px + 14 0.312071 1 Xe py 15 0.292410 1 Xe pz + 13 -0.224277 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.926038D-01 + MO Center= -1.9D-14, 5.2D-14, -8.8D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.056066 1 Xe pz 18 0.961698 1 Xe pz + 19 -0.611326 1 Xe px 16 0.556699 1 Xe px + 20 0.550189 1 Xe py 17 -0.501025 1 Xe py + 15 0.380991 1 Xe pz 13 0.220545 1 Xe px + 14 -0.198489 1 Xe py 12 0.159934 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 2.536986D-01 + MO Center= -1.9D-15, 7.5D-16, -3.6D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.613614 1 Xe dxz 30 0.542223 1 Xe dxz + 39 0.390695 1 Xe dzz 38 -0.362818 1 Xe dyz + 35 0.321741 1 Xe dxy 34 -0.239424 1 Xe dxx + 24 -0.192729 1 Xe dxz 37 -0.151271 1 Xe dyy + + Vector 33 Occ=0.000000D+00 E= 2.536986D-01 + MO Center= 4.3D-17, 4.4D-15, 4.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.941842 1 Xe dzz 37 -0.675321 1 Xe dyy + 36 -0.656858 1 Xe dxz 33 0.316487 1 Xe dzz + 34 -0.266521 1 Xe dxx 31 -0.226928 1 Xe dyy + 30 -0.220724 1 Xe dxz 38 0.152341 1 Xe dyz + + Vector 34 Occ=0.000000D+00 E= 2.536986D-01 + MO Center= 2.2D-15, 4.1D-15, 2.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.608096 1 Xe dyz 35 0.771156 1 Xe dxy + 32 0.540368 1 Xe dyz 36 0.278171 1 Xe dxz + 29 0.259132 1 Xe dxy 26 -0.192069 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 2.536986D-01 + MO Center= 1.1D-15, 3.7D-15, -1.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.570836 1 Xe dxy 38 -0.645944 1 Xe dyz + 29 0.527848 1 Xe dxy 36 -0.427016 1 Xe dxz + 37 0.273235 1 Xe dyy 32 -0.217056 1 Xe dyz + 34 -0.194761 1 Xe dxx 23 -0.187619 1 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 2.536986D-01 + MO Center= -3.5D-14, 3.5D-14, 2.3D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.959432 1 Xe dxx 37 -0.739332 1 Xe dyy + 38 -0.382809 1 Xe dyz 35 0.342437 1 Xe dxy + 28 0.322398 1 Xe dxx 31 -0.248438 1 Xe dyy + 39 -0.220100 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.142632D+00 + MO Center= 2.1D-15, 3.1D-15, 2.3D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.715173 1 Xe s 34 -2.753135 1 Xe dxx + 37 -2.753135 1 Xe dyy 39 -2.753135 1 Xe dzz + 28 1.687378 1 Xe dxx 31 1.687378 1 Xe dyy + 33 1.687378 1 Xe dzz 4 1.610781 1 Xe s + 5 -1.590065 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 15.5s wall: 15.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 8 9 10 + overlap 1.000 1.000 0.752 0.719 0.937 1.000 0.825 0.766 0.792 0.748 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 10 12 13 15 17 16 18 19 22 + overlap 0.660 0.646 0.715 0.697 1.000 0.896 0.910 0.984 0.952 0.884 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 20 23 24 26 27 25 28 31 29 + overlap 0.776 0.870 0.676 1.000 0.746 0.726 0.915 1.000 0.828 0.697 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 33 34 35 36 35 37 38 39 + overlap 0.714 0.656 0.887 0.660 0.780 0.583 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.06E-4 3.07E-4 3.08E-4 5.13E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:xcrho 54 61 72 0.37 0.38 0.39 0.37 0.38 0.39 5.42E-3 0.0 0.0 0.0 +dft:tabcd 54 60 69 0.24 0.25 0.26 0.24 0.24 0.25 3.69E-3 0.0 0.0 0.0 +dft:ebf 54 61 72 5.50E-2 5.72E-2 6.00E-2 5.81E-2 5.98E-2 6.22E-2 8.64E-4 0.0 0.0 0.0 +dft:excf 54 60 69 5.90E-2 6.05E-2 6.20E-2 5.90E-2 6.30E-2 6.69E-2 9.69E-4 0.0 0.0 0.0 +dft:diag 13 13 13 5.00E-3 5.00E-3 5.00E-3 3.29E-3 3.30E-3 3.30E-3 2.54E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.79E-5 5.01E-5 5.39E-5 8.98E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.00E-3 3.00E-3 1.93E-3 1.94E-3 1.94E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 6.00E-3 6.00E-3 6.14E-3 6.14E-3 6.14E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.50E-3 5.00E-3 5.70E-3 5.80E-3 5.84E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 9.75E-3 1.20E-2 1.23E-2 1.23E-2 1.23E-2 1.23E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.5 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.92D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 1.6s wall: 1.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 T T T T T 1.000000 1.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -37051,19 +65028,21 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M11 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + M11 gradient correction 1.000 + M11 Correlation Potential 1.000 + Range-Separation Parameters --------------------------- Alpha : 0.43 Beta : 0.57 Gamma : 0.25 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -37075,7 +65054,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -37090,7 +65069,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -37099,25 +65078,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -37126,204 +65092,215 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 137.6 + Time prior to 1st pass: 137.6 - Time after variat. SCF: 1617.5 - Time prior to 1st pass: 1617.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12774765 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.2993844378 -7.23D+03 2.05D-02 8.92D+00 1619.5 - d= 0,ls=0.0,diis 2 -7233.3126280222 -1.32D-02 2.20D-03 1.43D-03 1621.4 - d= 0,ls=0.0,diis 3 -7233.3126713805 -4.34D-05 4.15D-04 3.22D-05 1623.3 - d= 0,ls=0.0,diis 4 -7233.3126738167 -2.44D-06 5.88D-05 1.97D-06 1625.3 - d= 0,ls=0.0,diis 5 -7233.3126739944 -1.78D-07 5.76D-06 3.48D-09 1627.2 + d= 0,ls=0.0,diis 1 -7233.2993830605 -7.23D+03 1.02D-02 2.23D+00 138.0 + 1.02D-02 2.23D+00 + d= 0,ls=0.0,diis 2 -7233.3126269831 -1.32D-02 1.10D-03 3.57D-04 138.3 + 1.10D-03 3.57D-04 + d= 0,ls=0.0,diis 3 -7233.3126721426 -4.52D-05 2.07D-04 8.03D-06 138.6 + 2.07D-04 8.03D-06 + d= 0,ls=0.0,diis 4 -7233.3126745704 -2.43D-06 2.94D-05 4.91D-07 138.9 + 2.94D-05 4.91D-07 + d= 0,ls=0.0,diis 5 -7233.3126747475 -1.77D-07 2.88D-06 8.88D-10 139.2 + 2.88D-06 8.88D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7233.312673994444 - One electron energy = -9931.129528954592 - Coulomb energy = 2878.691665908690 - Exchange-Corr. energy = -180.874810948540 + Total DFT energy = -7233.312674747485 + One electron energy = -9931.129520191889 + Coulomb energy = 2878.691656878762 + Exchange-Corr. energy = -180.874811434358 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000032536 - Total iterative time = 9.7s + Total iterative time = 1.6s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.445274D+00 - MO Center= -9.0D-17, 3.4D-16, 1.1D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.445274D+00 + MO Center= -1.5D-17, -2.7D-16, -4.1D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.906742 1 Xe px 14 -0.763011 1 Xe py - 10 0.558883 1 Xe px 11 -0.470292 1 Xe py - 7 -0.164177 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-5.445274D+00 - MO Center= -1.5D-16, -5.9D-17, 2.7D-16, r^2= 1.9D-01 + 15 1.071643 1 Xe pz 12 0.660522 1 Xe pz + 13 0.405365 1 Xe px 14 0.303973 1 Xe py + 10 0.249853 1 Xe px 9 -0.194035 1 Xe pz + 11 0.187358 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.445274D+00 + MO Center= -4.7D-18, -2.7D-16, -2.2D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.905415 1 Xe py 13 0.763435 1 Xe px - 11 0.558065 1 Xe py 10 0.470554 1 Xe px - 8 -0.163937 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.552031D+00 - MO Center= -4.9D-17, -1.7D-16, -2.9D-16, r^2= 2.5D-01 + 13 1.099969 1 Xe px 10 0.677981 1 Xe px + 15 -0.436131 1 Xe pz 12 -0.268815 1 Xe pz + 7 -0.199163 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.552031D+00 + MO Center= 1.1D-16, -4.4D-16, 4.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.432753 1 Xe dxz 29 0.970387 1 Xe dxy - 32 0.691932 1 Xe dyz 24 -0.571370 1 Xe dxz - 23 -0.386982 1 Xe dxy 26 -0.275937 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.552031D+00 - MO Center= -3.6D-17, -2.0D-16, 4.7D-17, r^2= 2.5D-01 + 33 1.018638 1 Xe dzz 31 -0.811475 1 Xe dyy + 27 -0.406224 1 Xe dzz 25 0.323609 1 Xe dyy + 28 -0.207163 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.552031D+00 + MO Center= -1.3D-16, 2.1D-16, 3.3D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.578684 1 Xe dxy 30 -0.771505 1 Xe dxz - 23 -0.629566 1 Xe dxy 32 -0.621482 1 Xe dyz - 24 0.307670 1 Xe dxz 26 0.247842 1 Xe dyz - - Vector 21 Occ=2.000000D+00 E=-2.552031D+00 - MO Center= -1.0D-16, 1.8D-16, -2.1D-16, r^2= 2.5D-01 + 28 1.056565 1 Xe dxx 31 -0.707594 1 Xe dyy + 22 -0.421349 1 Xe dxx 33 -0.348971 1 Xe dzz + 25 0.282183 1 Xe dyy + + Vector 21 Occ=1.000000D+00 E=-2.552031D+00 + MO Center= 5.0D-16, 3.0D-16, -1.5D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.615768 1 Xe dyz 30 -0.910934 1 Xe dxz - 26 -0.644355 1 Xe dyz 24 0.363273 1 Xe dxz - 29 0.190511 1 Xe dxy - - Vector 22 Occ=2.000000D+00 E=-2.552031D+00 - MO Center= 1.1D-16, -3.9D-17, -1.4D-17, r^2= 2.5D-01 + 29 1.861622 1 Xe dxy 23 -0.742399 1 Xe dxy + + Vector 22 Occ=1.000000D+00 E=-2.552031D+00 + MO Center= -7.9D-17, 3.1D-16, -2.3D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.975859 1 Xe dyy 28 -0.879343 1 Xe dxx - 25 -0.389164 1 Xe dyy 22 0.350675 1 Xe dxx - - Vector 23 Occ=2.000000D+00 E=-2.552031D+00 - MO Center= 1.2D-16, 1.4D-16, -3.6D-16, r^2= 2.5D-01 + 32 1.803591 1 Xe dyz 26 -0.719257 1 Xe dyz + 30 -0.473535 1 Xe dxz 24 0.188842 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.552031D+00 + MO Center= 3.1D-16, 9.1D-17, -3.9D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.071990 1 Xe dzz 28 -0.620049 1 Xe dxx - 31 -0.451941 1 Xe dyy 27 -0.427500 1 Xe dzz - 22 0.247270 1 Xe dxx 25 0.180230 1 Xe dyy - - Vector 24 Occ=2.000000D+00 E=-8.733256D-01 - MO Center= -2.0D-16, -4.9D-16, 3.6D-16, r^2= 1.2D+00 + 30 1.800601 1 Xe dxz 24 -0.718065 1 Xe dxz + 32 0.474585 1 Xe dyz 26 -0.189261 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-8.733257D-01 + MO Center= -8.1D-17, -2.1D-16, 4.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.720401 1 Xe s 5 0.635367 1 Xe s 6 -0.473062 1 Xe s 3 -0.293682 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-4.426989D-01 - MO Center= -1.8D-16, -1.4D-15, 4.5D-17, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-4.426989D-01 + MO Center= -6.9D-16, 6.3D-16, 1.9D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.842060 1 Xe pz 15 0.504266 1 Xe pz - 17 -0.436732 1 Xe py 14 -0.261536 1 Xe py - 12 0.228585 1 Xe pz 21 0.203910 1 Xe pz - - Vector 26 Occ=2.000000D+00 E=-4.426989D-01 - MO Center= 9.8D-16, 2.0D-15, 9.9D-16, r^2= 1.7D+00 + 17 0.929474 1 Xe py 14 0.556613 1 Xe py + 11 0.252315 1 Xe py 20 0.225078 1 Xe py + 16 -0.171235 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-4.426989D-01 + MO Center= 1.2D-16, 5.8D-16, 3.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.816370 1 Xe py 14 0.488882 1 Xe py - 18 0.417925 1 Xe pz 15 0.250273 1 Xe pz - 16 0.242978 1 Xe px 11 0.221612 1 Xe py - 20 0.197689 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-4.426989D-01 - MO Center= -5.4D-16, 1.2D-15, -2.7D-15, r^2= 1.7D+00 + 16 0.911349 1 Xe px 13 0.545759 1 Xe px + 10 0.247395 1 Xe px 19 0.220689 1 Xe px + 18 -0.218147 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-4.426989D-01 + MO Center= -5.6D-16, 4.6D-16, -1.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.916930 1 Xe px 13 0.549101 1 Xe px - 10 0.248910 1 Xe px 19 0.222040 1 Xe px - 17 -0.207280 1 Xe py - + 18 0.919595 1 Xe pz 15 0.550697 1 Xe pz + 12 0.249633 1 Xe pz 21 0.222686 1 Xe pz + 16 0.200704 1 Xe px + Vector 28 Occ=0.000000D+00 E= 2.648032D-01 - MO Center= 2.1D-14, 7.9D-14, -1.8D-14, r^2= 4.2D+00 + MO Center= 2.5D-14, 5.4D-13, -1.6D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.935284 1 Xe s 5 1.724982 1 Xe s + 6 4.935283 1 Xe s 5 1.724982 1 Xe s 34 -1.229100 1 Xe dxx 37 -1.229100 1 Xe dyy 39 -1.229100 1 Xe dzz 4 0.818461 1 Xe s 28 0.698150 1 Xe dxx 31 0.698150 1 Xe dyy 33 0.698150 1 Xe dzz 3 -0.398869 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.971688D-01 - MO Center= -5.3D-14, -8.4D-14, -6.9D-14, r^2= 5.0D+00 + MO Center= -4.7D-14, -4.9D-13, 1.2D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.335415 1 Xe py 17 -1.206891 1 Xe py - 14 -0.488891 1 Xe py 11 -0.209987 1 Xe py - + 20 1.261661 1 Xe py 17 -1.140235 1 Xe py + 14 -0.461889 1 Xe py 21 -0.378445 1 Xe pz + 18 0.342022 1 Xe pz 19 -0.248735 1 Xe px + 16 0.224796 1 Xe px 11 -0.198389 1 Xe py + Vector 30 Occ=0.000000D+00 E= 2.971688D-01 - MO Center= -2.1D-14, -1.5D-16, -1.9D-16, r^2= 5.0D+00 + MO Center= -9.7D-17, 2.7D-16, -1.4D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.339879 1 Xe px 16 -1.210925 1 Xe px - 13 -0.490525 1 Xe px 10 -0.210689 1 Xe px - + 21 1.270696 1 Xe pz 18 -1.148401 1 Xe pz + 15 -0.465197 1 Xe pz 20 0.406707 1 Xe py + 17 -0.367564 1 Xe py 12 -0.199810 1 Xe pz + Vector 31 Occ=0.000000D+00 E= 2.971688D-01 - MO Center= -5.4D-14, 3.4D-14, 2.5D-14, r^2= 5.0D+00 + MO Center= -1.3D-13, -1.5D-14, 1.8D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.334855 1 Xe pz 18 -1.206385 1 Xe pz - 15 -0.488685 1 Xe pz 12 -0.209899 1 Xe pz - - Vector 32 Occ=0.000000D+00 E= 4.077629D-01 - MO Center= 5.7D-15, -2.5D-16, -1.7D-15, r^2= 1.9D+00 + 19 1.310805 1 Xe px 16 -1.184650 1 Xe px + 13 -0.479881 1 Xe px 10 -0.206117 1 Xe px + 20 0.199196 1 Xe py 21 -0.197453 1 Xe pz + 17 -0.180025 1 Xe py 18 0.178449 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 4.077628D-01 + MO Center= 2.7D-15, 1.3D-15, -8.7D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.599487 1 Xe dxy 38 -0.640967 1 Xe dyz - 36 0.578654 1 Xe dxz 29 0.550193 1 Xe dxy - 32 -0.220481 1 Xe dyz 30 0.199046 1 Xe dxz - 23 -0.195539 1 Xe dxy - - Vector 33 Occ=0.000000D+00 E= 4.077629D-01 - MO Center= 3.2D-16, -2.1D-15, 8.1D-15, r^2= 1.9D+00 + 38 1.740768 1 Xe dyz 32 0.598792 1 Xe dyz + 35 -0.520091 1 Xe dxy 26 -0.212810 1 Xe dyz + 29 -0.178902 1 Xe dxy + + Vector 33 Occ=0.000000D+00 E= 4.077628D-01 + MO Center= 5.8D-15, -6.9D-15, -3.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.479479 1 Xe dyz 36 1.033031 1 Xe dxz - 32 0.508913 1 Xe dyz 30 0.355343 1 Xe dxz - 35 0.219152 1 Xe dxy 26 -0.180868 1 Xe dyz - - Vector 34 Occ=0.000000D+00 E= 4.077629D-01 - MO Center= 1.0D-13, -3.0D-14, 5.9D-14, r^2= 1.9D+00 + 36 1.527570 1 Xe dxz 35 0.956579 1 Xe dxy + 30 0.525455 1 Xe dxz 29 0.329045 1 Xe dxy + 38 0.235634 1 Xe dyz 24 -0.186747 1 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 4.077628D-01 + MO Center= 1.4D-13, -4.0D-14, 5.3D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.379146 1 Xe dxz 35 -0.835256 1 Xe dxy - 38 -0.839250 1 Xe dyz 30 0.474400 1 Xe dxz - 29 -0.287312 1 Xe dxy 32 -0.288686 1 Xe dyz - 24 -0.168602 1 Xe dxz - - Vector 35 Occ=0.000000D+00 E= 4.077629D-01 - MO Center= 3.2D-16, -9.4D-17, -9.8D-16, r^2= 1.9D+00 + 35 1.455506 1 Xe dxy 36 -0.983514 1 Xe dxz + 29 0.500667 1 Xe dxy 38 0.467161 1 Xe dyz + 30 -0.338310 1 Xe dxz 23 -0.177937 1 Xe dxy + 32 0.160695 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 4.077628D-01 + MO Center= 1.7D-15, 8.1D-15, 1.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -0.931935 1 Xe dzz 34 0.883858 1 Xe dxx - 33 -0.320568 1 Xe dzz 28 0.304030 1 Xe dxx - - Vector 36 Occ=0.000000D+00 E= 4.077629D-01 - MO Center= -2.1D-16, 2.3D-15, 2.8D-16, r^2= 1.9D+00 + 37 1.023700 1 Xe dyy 34 -0.711946 1 Xe dxx + 31 0.352133 1 Xe dyy 39 -0.311753 1 Xe dzz + 28 -0.244896 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 4.077628D-01 + MO Center= 1.5D-15, -2.1D-15, -1.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.048348 1 Xe dyy 34 -0.565810 1 Xe dxx - 39 -0.482538 1 Xe dzz 31 0.360612 1 Xe dyy - 28 -0.194628 1 Xe dxx 33 -0.165984 1 Xe dzz - + 39 1.002076 1 Xe dzz 34 -0.771024 1 Xe dxx + 33 0.344695 1 Xe dzz 28 -0.265218 1 Xe dxx + 37 -0.231052 1 Xe dyy + Vector 37 Occ=0.000000D+00 E= 1.231936D+00 - MO Center= -7.3D-16, -3.6D-16, 6.2D-16, r^2= 2.8D+00 + MO Center= 1.3D-16, 3.1D-16, -1.8D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.891104 1 Xe s 34 -2.781936 1 Xe dxx @@ -37331,22 +65308,332 @@ set dft:direct F 28 1.612920 1 Xe dxx 31 1.612920 1 Xe dyy 33 1.612920 1 Xe dzz 4 1.444361 1 Xe s 5 -1.419677 1 Xe s 2 -0.151929 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.445274D+00 + MO Center= -4.5D-16, -4.1D-16, 1.0D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.169945 1 Xe py 11 0.721112 1 Xe py + 8 -0.211834 1 Xe py 13 -0.168372 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.445274D+00 + MO Center= 4.7D-16, -6.3D-17, 1.7D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.156530 1 Xe px 10 0.712843 1 Xe px + 15 -0.212169 1 Xe pz 7 -0.209405 1 Xe px + 14 0.150205 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.552031D+00 + MO Center= -1.7D-16, 3.7D-17, -4.0D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.076668 1 Xe dzz 28 -0.550090 1 Xe dxx + 31 -0.526578 1 Xe dyy 27 -0.429366 1 Xe dzz + 22 0.219371 1 Xe dxx 25 0.209995 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.552031D+00 + MO Center= -3.8D-16, 4.1D-16, -9.4D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.939216 1 Xe dyy 28 0.925632 1 Xe dxx + 25 0.374551 1 Xe dyy 22 -0.369134 1 Xe dxx + + Vector 21 Occ=1.000000D+00 E=-2.552031D+00 + MO Center= 7.8D-17, -1.4D-16, -6.0D-19, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.854250 1 Xe dxy 23 -0.739459 1 Xe dxy + 32 -0.175968 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.552031D+00 + MO Center= 2.9D-17, 1.2D-16, -6.2D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.786423 1 Xe dyz 26 -0.712410 1 Xe dyz + 30 0.498821 1 Xe dxz 24 -0.198926 1 Xe dxz + 29 0.195093 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.552031D+00 + MO Center= -3.9D-17, 1.1D-17, -1.2D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.794543 1 Xe dxz 24 -0.715649 1 Xe dxz + 32 -0.505873 1 Xe dyz 26 0.201738 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-8.733257D-01 + MO Center= -5.8D-17, -4.3D-17, -1.2D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.720401 1 Xe s 5 0.635367 1 Xe s + 6 -0.473062 1 Xe s 3 -0.293682 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-4.426989D-01 + MO Center= -2.3D-15, -6.7D-18, 2.6D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.883460 1 Xe py 14 0.529058 1 Xe py + 16 0.345292 1 Xe px 11 0.239824 1 Xe py + 20 0.213935 1 Xe py 13 0.206777 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-4.426989D-01 + MO Center= -1.3D-16, 1.5D-15, -1.5D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.742023 1 Xe pz 16 -0.556387 1 Xe px + 15 0.444358 1 Xe pz 13 -0.333191 1 Xe px + 12 0.201429 1 Xe pz 17 0.199990 1 Xe py + 21 0.179685 1 Xe pz 10 -0.151037 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-4.426989D-01 + MO Center= 1.7D-15, 1.4D-15, 1.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.686562 1 Xe px 18 0.590872 1 Xe pz + 13 0.411146 1 Xe px 15 0.353843 1 Xe pz + 17 -0.282247 1 Xe py 10 0.186374 1 Xe px + 14 -0.169023 1 Xe py 19 0.166255 1 Xe px + 12 0.160398 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 2.648032D-01 + MO Center= 7.9D-13, -1.4D-14, -1.5D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.935283 1 Xe s 5 1.724982 1 Xe s + 34 -1.229100 1 Xe dxx 37 -1.229100 1 Xe dyy + 39 -1.229100 1 Xe dzz 4 0.818461 1 Xe s + 28 0.698150 1 Xe dxx 31 0.698150 1 Xe dyy + 33 0.698150 1 Xe dzz 3 -0.398869 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.971688D-01 + MO Center= -5.4D-14, -1.1D-13, -9.8D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.930294 1 Xe py 21 0.857969 1 Xe pz + 17 -0.840760 1 Xe py 18 -0.775396 1 Xe pz + 19 0.441949 1 Xe px 16 -0.399415 1 Xe px + 14 -0.340577 1 Xe py 15 -0.314099 1 Xe pz + 13 -0.161796 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 2.971688D-01 + MO Center= 3.2D-15, -8.2D-15, 8.9D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.945991 1 Xe pz 20 0.939255 1 Xe py + 18 0.854946 1 Xe pz 17 -0.848859 1 Xe py + 15 0.346324 1 Xe pz 14 -0.343858 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 2.971688D-01 + MO Center= -7.4D-13, 1.4D-13, 2.4D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.257689 1 Xe px 16 -1.136645 1 Xe px + 13 -0.460435 1 Xe px 21 -0.407268 1 Xe pz + 18 0.368071 1 Xe pz 20 -0.221878 1 Xe py + 17 0.200523 1 Xe py 10 -0.197765 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 4.077628D-01 + MO Center= 6.0D-15, -6.6D-15, -3.8D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.409574 1 Xe dxy 38 -1.048437 1 Xe dyz + 29 0.484867 1 Xe dxy 36 0.466817 1 Xe dxz + 32 -0.360643 1 Xe dyz 23 -0.172322 1 Xe dxy + 30 0.160576 1 Xe dxz + + Vector 33 Occ=0.000000D+00 E= 4.077628D-01 + MO Center= 2.8D-15, 7.3D-16, 4.0D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.448489 1 Xe dyz 35 1.096608 1 Xe dxy + 32 0.498253 1 Xe dyz 29 0.377212 1 Xe dxy + 26 -0.177079 1 Xe dyz + + Vector 34 Occ=0.000000D+00 E= 4.077628D-01 + MO Center= -5.5D-15, -7.6D-16, -2.4D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.755776 1 Xe dxz 30 0.603954 1 Xe dxz + 35 -0.338512 1 Xe dxy 38 0.326647 1 Xe dyz + 24 -0.214645 1 Xe dxz + + Vector 35 Occ=0.000000D+00 E= 4.077628D-01 + MO Center= 8.4D-16, -2.2D-15, 3.0D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.032243 1 Xe dyy 34 -0.680027 1 Xe dxx + 31 0.355072 1 Xe dyy 39 -0.352216 1 Xe dzz + 28 -0.233917 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 4.077628D-01 + MO Center= -1.2D-15, -2.0D-16, 5.4D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.988580 1 Xe dzz 34 -0.799318 1 Xe dxx + 33 0.340053 1 Xe dzz 28 -0.274950 1 Xe dxx + 37 -0.189262 1 Xe dyy + + Vector 37 Occ=0.000000D+00 E= 1.231936D+00 + MO Center= 3.3D-16, -5.2D-17, 2.0D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.891104 1 Xe s 34 -2.781936 1 Xe dxx + 37 -2.781936 1 Xe dyy 39 -2.781936 1 Xe dzz + 28 1.612920 1 Xe dxx 31 1.612920 1 Xe dyy + 33 1.612920 1 Xe dzz 4 1.444361 1 Xe s + 5 -1.419677 1 Xe s 2 -0.151929 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 10.4s wall: 10.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 8 9 9 10 + overlap 1.000 1.000 0.882 0.788 0.733 1.000 0.747 0.716 0.673 0.664 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 13 10 11 15 17 16 18 19 20 + overlap 0.785 0.886 0.609 0.845 1.000 0.990 0.969 0.979 0.942 0.942 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 30 29 + overlap 0.995 0.857 0.861 1.000 0.845 0.710 0.719 1.000 0.878 0.849 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 34 33 35 36 37 38 39 + overlap 0.938 0.766 0.737 0.705 0.999 0.999 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.58E-4 2.60E-4 2.63E-4 5.25E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.6 1.6 1.6 1.6 1.6 1.6 0.31 0.0 0.0 0.0 +dft:xcrho 45 52 55 0.31 0.31 0.32 0.31 0.31 0.33 5.92E-3 0.0 0.0 0.0 +dft:tabcd 45 52 55 0.19 0.20 0.21 0.20 0.20 0.21 3.84E-3 0.0 0.0 0.0 +dft:ebf 45 52 55 4.70E-2 4.95E-2 5.20E-2 4.88E-2 4.98E-2 5.19E-2 9.43E-4 0.0 0.0 0.0 +dft:excf 45 52 55 4.90E-2 5.35E-2 5.80E-2 4.94E-2 5.27E-2 5.61E-2 1.02E-3 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.75E-3 3.00E-3 2.84E-3 2.84E-3 2.85E-3 2.59E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.17E-5 4.35E-5 4.60E-5 9.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.61E-3 1.61E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 5.10E-3 5.11E-3 5.11E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.6 1.6 1.6 1.6 1.6 1.6 0.31 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.75E-3 5.00E-3 4.79E-3 4.87E-3 4.91E-3 6.46E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 8.75E-3 1.10E-2 1.20E-2 1.21E-2 1.21E-2 1.21E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.7 1.7 1.8 1.8 1.8 1.8 1.8 0.0 0.0 0.0 +dft:total 1 1 1 1.8 1.8 1.8 1.8 1.8 1.8 1.8 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 6.68D-05s + + + Task times cpu: 1.8s wall: 1.8s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.038420 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F T T 0.000000 1.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -37364,12 +65651,15 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + S12g Method XC Functional + Slater Exchange Functional 1.038 local + S12g(GGA-part) Exchange Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -37381,7 +65671,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -37396,7 +65686,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -37405,23 +65695,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 S12g (M Swart, Chem.Phys.Lett. (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.84432515 C8 coefficient - 1.17755954 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -37430,133 +65709,144 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 139.4 + Time prior to 1st pass: 139.4 - Time after variat. SCF: 1629.1 - Time prior to 1st pass: 1629.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.9948540346 -7.23D+03 1.53D-02 2.99D+00 1631.3 - d= 0,ls=0.0,diis 2 -7234.9991256379 -4.27D-03 6.07D-03 4.12D-03 1633.6 - d= 0,ls=0.0,diis 3 -7234.9993811273 -2.55D-04 2.63D-03 2.23D-03 1635.8 - d= 0,ls=0.0,diis 4 -7234.9997258210 -3.45D-04 6.81D-06 1.12D-08 1638.1 - d= 0,ls=0.0,diis 5 -7234.9997258222 -1.18D-09 1.52D-06 5.56D-10 1640.3 + d= 0,ls=0.0,diis 1 -7234.9948534319 -7.23D+03 7.63D-03 7.47D-01 139.6 + 7.63D-03 7.47D-01 + d= 0,ls=0.0,diis 2 -7234.9991250288 -4.27D-03 3.04D-03 1.03D-03 139.8 + 3.04D-03 1.03D-03 + d= 0,ls=0.0,diis 3 -7234.9993811543 -2.56D-04 1.32D-03 5.57D-04 140.0 + 1.32D-03 5.57D-04 + d= 0,ls=0.0,diis 4 -7234.9997258194 -3.45D-04 3.44D-06 2.82D-09 140.2 + 3.44D-06 2.82D-09 + d= 0,ls=0.0,diis 5 -7234.9997258207 -1.25D-09 7.73D-07 1.44D-10 140.3 + 7.73D-07 1.44D-10 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -7234.999725822202 - One electron energy = -9932.133504320118 - Coulomb energy = 2879.753822435290 - Exchange-Corr. energy = -182.620043937374 + Total DFT energy = -7234.999725820669 + One electron energy = -9932.133495624452 + Coulomb energy = 2879.753813485715 + Exchange-Corr. energy = -182.620043681932 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000035127 - Total iterative time = 11.2s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.128756D+00 - MO Center= -6.6D-17, -4.0D-16, -7.7D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.128756D+00 + MO Center= 1.4D-16, 7.9D-16, 5.5D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.996759 1 Xe pz 12 0.612624 1 Xe pz - 13 0.557905 1 Xe px 10 0.342897 1 Xe px - 14 0.336521 1 Xe py 11 0.206831 1 Xe py - 9 -0.179659 1 Xe pz - - Vector 18 Occ=2.000000D+00 E=-5.128756D+00 - MO Center= 4.8D-16, 3.2D-17, -9.2D-17, r^2= 1.9D-01 + 14 1.022508 1 Xe py 11 0.628450 1 Xe py + 15 0.605089 1 Xe pz 12 0.371897 1 Xe pz + 8 -0.184300 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.128756D+00 + MO Center= -7.1D-16, -1.5D-16, -3.7D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.051042 1 Xe px 10 0.645987 1 Xe px - 15 -0.511557 1 Xe pz 12 -0.314412 1 Xe pz - 14 -0.227273 1 Xe py 7 -0.189443 1 Xe px - - Vector 19 Occ=2.000000D+00 E=-2.325573D+00 - MO Center= -1.8D-17, 3.3D-16, 1.2D-17, r^2= 2.5D-01 + 13 1.180006 1 Xe px 10 0.725251 1 Xe px + 7 -0.212688 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.325573D+00 + MO Center= 1.0D-17, 1.6D-16, 3.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.863910 1 Xe dxy 23 -0.745303 1 Xe dxy - - Vector 20 Occ=2.000000D+00 E=-2.325573D+00 - MO Center= 1.7D-17, 5.0D-16, -4.8D-16, r^2= 2.5D-01 + 31 0.986553 1 Xe dyy 33 -0.871114 1 Xe dzz + 25 -0.394483 1 Xe dyy 27 0.348324 1 Xe dzz + + Vector 20 Occ=1.000000D+00 E=-2.325573D+00 + MO Center= 6.0D-16, -6.8D-16, 4.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.976250 1 Xe dyy 33 -0.864064 1 Xe dzz - 25 -0.390363 1 Xe dyy 27 0.345504 1 Xe dzz - 32 -0.163286 1 Xe dyz 30 -0.152191 1 Xe dxz - - Vector 21 Occ=2.000000D+00 E=-2.325573D+00 - MO Center= -9.2D-16, 1.9D-16, 3.8D-16, r^2= 2.5D-01 + 28 0.996892 1 Xe dxx 29 -0.671982 1 Xe dxy + 33 -0.588921 1 Xe dzz 31 -0.407971 1 Xe dyy + 22 -0.398617 1 Xe dxx 23 0.268699 1 Xe dxy + 27 0.235486 1 Xe dzz 25 0.163131 1 Xe dyy + 30 0.159373 1 Xe dxz + + Vector 21 Occ=1.000000D+00 E=-2.325573D+00 + MO Center= 3.2D-16, 5.4D-16, -1.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.048514 1 Xe dxx 33 -0.595262 1 Xe dzz - 31 -0.453252 1 Xe dyy 22 -0.419259 1 Xe dxx - 32 -0.339159 1 Xe dyz 30 -0.240860 1 Xe dxz - 27 0.238021 1 Xe dzz 25 0.181238 1 Xe dyy - - Vector 22 Occ=2.000000D+00 E=-2.325573D+00 - MO Center= 1.4D-16, 3.0D-16, 3.8D-16, r^2= 2.5D-01 + 29 1.675210 1 Xe dxy 23 -0.669849 1 Xe dxy + 30 -0.440960 1 Xe dxz 28 0.393945 1 Xe dxx + 33 -0.240041 1 Xe dzz 24 0.176322 1 Xe dxz + 22 -0.157523 1 Xe dxx 31 -0.153903 1 Xe dyy + + Vector 22 Occ=1.000000D+00 E=-2.325573D+00 + MO Center= -1.1D-16, 1.1D-16, 4.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.546480 1 Xe dyz 30 0.937935 1 Xe dxz - 26 -0.618376 1 Xe dyz 24 -0.375043 1 Xe dxz - 33 -0.241224 1 Xe dzz 28 0.227049 1 Xe dxx - - Vector 23 Occ=2.000000D+00 E=-2.325573D+00 - MO Center= 5.1D-17, -2.9D-17, -6.8D-17, r^2= 2.5D-01 + 30 1.793953 1 Xe dxz 24 -0.717330 1 Xe dxz + 29 0.448574 1 Xe dxy 32 0.267520 1 Xe dyz + 23 -0.179367 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.325573D+00 + MO Center= -9.6D-17, 5.6D-16, -1.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.590742 1 Xe dxz 32 -0.978814 1 Xe dyz - 24 -0.636074 1 Xe dxz 26 0.391389 1 Xe dyz - - Vector 24 Occ=2.000000D+00 E=-6.641500D-01 - MO Center= -3.5D-17, 1.1D-15, -8.9D-16, r^2= 1.2D+00 + 32 1.844430 1 Xe dyz 26 -0.737514 1 Xe dyz + 30 -0.229940 1 Xe dxz 29 -0.179396 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-6.641500D-01 + MO Center= 4.0D-15, -1.6D-15, -1.1D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.697938 1 Xe s 4 0.616132 1 Xe s 6 -0.415958 1 Xe s 3 -0.284862 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.058397D-01 - MO Center= 8.4D-16, -3.0D-15, 6.6D-15, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.058397D-01 + MO Center= 1.4D-14, -1.6D-14, -6.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.820473 1 Xe pz 15 0.486369 1 Xe pz - 17 -0.456145 1 Xe py 14 -0.270399 1 Xe py - 12 0.219300 1 Xe pz 21 0.208192 1 Xe pz - - Vector 26 Occ=2.000000D+00 E=-3.058397D-01 - MO Center= 5.2D-15, 1.0D-14, 5.0D-15, r^2= 1.7D+00 + 18 0.862406 1 Xe pz 15 0.511227 1 Xe pz + 16 0.314279 1 Xe px 12 0.230508 1 Xe pz + 21 0.218832 1 Xe pz 17 0.205708 1 Xe py + 13 0.186302 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.058397D-01 + MO Center= -3.9D-15, -1.4D-14, -6.8D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.708191 1 Xe py 16 0.505967 1 Xe px - 14 0.419810 1 Xe py 18 0.356784 1 Xe pz - 13 0.299933 1 Xe px 15 0.211498 1 Xe pz - 11 0.189289 1 Xe py 20 0.179701 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-3.058397D-01 - MO Center= -4.1D-15, 7.2D-16, 1.7D-14, r^2= 1.7D+00 + 17 0.751390 1 Xe py 16 -0.565268 1 Xe px + 14 0.445418 1 Xe py 13 -0.335086 1 Xe px + 11 0.200835 1 Xe py 20 0.190662 1 Xe py + 10 -0.151088 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.058397D-01 + MO Center= -3.7D-15, -6.3D-16, -3.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.790722 1 Xe px 13 0.468734 1 Xe px - 17 -0.418603 1 Xe py 18 -0.290451 1 Xe pz - 14 -0.248144 1 Xe py 10 0.211348 1 Xe px - 19 0.200643 1 Xe px 15 -0.172177 1 Xe pz - + 16 0.683032 1 Xe px 17 0.527189 1 Xe py + 13 0.404896 1 Xe px 18 -0.374661 1 Xe pz + 14 0.312514 1 Xe py 15 -0.222096 1 Xe pz + 10 0.182564 1 Xe px 19 0.173317 1 Xe px + Vector 28 Occ=0.000000D+00 E= 1.475512D-01 - MO Center= -2.1D-14, -1.4D-12, 6.4D-13, r^2= 4.2D+00 + MO Center= -3.9D-13, 6.3D-14, -4.9D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.953365 1 Xe s 5 1.737417 1 Xe s @@ -37564,75 +65854,77 @@ set dft:direct F 39 -1.231554 1 Xe dzz 4 0.742892 1 Xe s 28 0.667059 1 Xe dxx 31 0.667059 1 Xe dyy 33 0.667059 1 Xe dzz 3 -0.387688 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 1.851118D-01 - MO Center= 2.5D-14, 3.9D-15, -1.0D-15, r^2= 5.0D+00 + MO Center= 3.5D-14, -4.5D-14, 5.4D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.315002 1 Xe px 16 1.196006 1 Xe px - 13 0.481089 1 Xe px 21 0.236749 1 Xe pz - 18 -0.215325 1 Xe pz 10 0.205666 1 Xe px - + 21 -1.334987 1 Xe pz 18 1.214182 1 Xe pz + 15 0.488400 1 Xe pz 12 0.208792 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 1.851118D-01 - MO Center= 3.9D-14, 1.4D-13, 2.1D-13, r^2= 5.0D+00 + MO Center= 7.1D-14, -1.6D-13, -1.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.088544 1 Xe pz 18 0.990040 1 Xe pz - 20 -0.740284 1 Xe py 17 0.673295 1 Xe py - 15 0.398240 1 Xe pz 14 0.270830 1 Xe py - 19 -0.244401 1 Xe px 16 0.222285 1 Xe px - 12 0.170248 1 Xe pz - + 20 -1.216905 1 Xe py 17 1.106786 1 Xe py + 19 0.549676 1 Xe px 16 -0.499935 1 Xe px + 14 0.445201 1 Xe py 13 -0.201097 1 Xe px + 11 0.190324 1 Xe py + Vector 31 Occ=0.000000D+00 E= 1.851118D-01 - MO Center= -7.5D-14, 1.3D-12, -8.5D-13, r^2= 5.0D+00 + MO Center= 2.9D-13, 1.3D-13, -6.0D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.112322 1 Xe py 17 1.011667 1 Xe py - 21 0.742766 1 Xe pz 18 -0.675553 1 Xe pz - 14 0.406939 1 Xe py 15 -0.271739 1 Xe pz - 11 0.173967 1 Xe py - + 19 -1.219061 1 Xe px 16 1.108747 1 Xe px + 20 -0.552954 1 Xe py 17 0.502917 1 Xe py + 13 0.445989 1 Xe px 14 0.202296 1 Xe py + 10 0.190661 1 Xe px + Vector 32 Occ=0.000000D+00 E= 2.640534D-01 - MO Center= 6.2D-15, 2.8D-14, 4.1D-15, r^2= 1.9D+00 + MO Center= -8.8D-15, 3.6D-14, -3.1D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.018731 1 Xe dyy 39 -0.714183 1 Xe dzz - 31 0.344384 1 Xe dyy 34 -0.304548 1 Xe dxx - 33 -0.241431 1 Xe dzz - + 37 0.997566 1 Xe dyy 34 -0.617454 1 Xe dxx + 38 0.480982 1 Xe dyz 39 -0.380112 1 Xe dzz + 31 0.337229 1 Xe dyy 28 -0.208731 1 Xe dxx + 36 -0.176177 1 Xe dxz 32 0.162597 1 Xe dyz + Vector 33 Occ=0.000000D+00 E= 2.640534D-01 - MO Center= -2.8D-16, 1.1D-15, 4.6D-15, r^2= 1.9D+00 + MO Center= 1.9D-15, 1.9D-15, 1.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.000113 1 Xe dxx 39 -0.764627 1 Xe dzz - 28 0.338090 1 Xe dxx 33 -0.258484 1 Xe dzz - 37 -0.235486 1 Xe dyy - + 35 1.506033 1 Xe dxy 36 0.927426 1 Xe dxz + 29 0.509117 1 Xe dxy 38 0.401963 1 Xe dyz + 30 0.313518 1 Xe dxz 23 -0.180930 1 Xe dxy + Vector 34 Occ=0.000000D+00 E= 2.640534D-01 - MO Center= -2.8D-15, 2.7D-15, -7.2D-15, r^2= 1.9D+00 + MO Center= -4.8D-15, -3.5D-16, 1.9D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.763404 1 Xe dxz 30 0.596122 1 Xe dxz - 35 -0.415052 1 Xe dxy 24 -0.211850 1 Xe dxz - + 39 0.966929 1 Xe dzz 34 -0.801407 1 Xe dxx + 33 0.326872 1 Xe dzz 36 -0.303541 1 Xe dxz + 28 -0.270917 1 Xe dxx 37 -0.165522 1 Xe dyy + Vector 35 Occ=0.000000D+00 E= 2.640534D-01 - MO Center= 2.8D-14, -2.4D-14, -2.8D-14, r^2= 1.9D+00 + MO Center= -1.4D-15, -1.6D-15, 2.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.351908 1 Xe dxy 38 -1.150253 1 Xe dyz - 29 0.457015 1 Xe dxy 32 -0.388845 1 Xe dyz - 36 0.374461 1 Xe dxz 23 -0.162414 1 Xe dxy - + 36 1.373328 1 Xe dxz 35 -1.017343 1 Xe dxy + 38 0.572504 1 Xe dyz 30 0.464256 1 Xe dxz + 29 -0.343915 1 Xe dxy 32 0.193536 1 Xe dyz + 24 -0.164987 1 Xe dxz + Vector 36 Occ=0.000000D+00 E= 2.640534D-01 - MO Center= -1.2D-15, -9.3D-16, -1.0D-15, r^2= 1.9D+00 + MO Center= -2.1D-15, 6.2D-15, 3.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.400265 1 Xe dyz 35 1.133615 1 Xe dxy - 32 0.473362 1 Xe dyz 29 0.383221 1 Xe dxy - 36 0.197242 1 Xe dxz 26 -0.168223 1 Xe dyz - + 38 1.606729 1 Xe dyz 36 -0.659676 1 Xe dxz + 32 0.543158 1 Xe dyz 37 -0.278545 1 Xe dyy + 34 0.256423 1 Xe dxx 30 -0.223005 1 Xe dxz + 26 -0.193027 1 Xe dyz + Vector 37 Occ=0.000000D+00 E= 1.128775D+00 - MO Center= 8.4D-17, 7.3D-15, -3.8D-15, r^2= 2.8D+00 + MO Center= 2.2D-15, -5.3D-16, 1.4D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.812196 1 Xe s 34 -2.739269 1 Xe dxx @@ -37640,22 +65932,334 @@ set dft:direct F 28 1.483567 1 Xe dxx 31 1.483567 1 Xe dyy 33 1.483567 1 Xe dzz 5 -1.338435 1 Xe s 4 1.214066 1 Xe s 2 -0.154051 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.128756D+00 + MO Center= 3.9D-16, 2.7D-16, -7.6D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.757312 1 Xe pz 13 0.680980 1 Xe px + 14 0.617072 1 Xe py 12 0.465456 1 Xe pz + 10 0.418541 1 Xe px 11 0.379263 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.128756D+00 + MO Center= -1.2D-16, 4.1D-16, -5.5D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.936661 1 Xe py 13 -0.727146 1 Xe px + 11 0.575687 1 Xe py 10 -0.446916 1 Xe px + 8 -0.168827 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.325573D+00 + MO Center= -1.1D-16, -9.9D-17, 4.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.057730 1 Xe dzz 28 -0.703994 1 Xe dxx + 27 -0.422944 1 Xe dzz 31 -0.353736 1 Xe dyy + 22 0.281499 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.325573D+00 + MO Center= 1.2D-16, -2.2D-16, 1.2D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.016765 1 Xe dyy 28 -0.809770 1 Xe dxx + 25 -0.406564 1 Xe dyy 22 0.323795 1 Xe dxx + 33 -0.206995 1 Xe dzz 30 0.161863 1 Xe dxz + + Vector 21 Occ=1.000000D+00 E=-2.325573D+00 + MO Center= -8.5D-17, 3.6D-16, 1.9D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.561980 1 Xe dxy 30 0.977898 1 Xe dxz + 23 -0.624573 1 Xe dxy 24 -0.391022 1 Xe dxz + 32 0.298104 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.325573D+00 + MO Center= -1.5D-16, -2.3D-16, 3.6D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.576979 1 Xe dxz 29 -0.986037 1 Xe dxy + 24 -0.630571 1 Xe dxz 23 0.394277 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.325573D+00 + MO Center= -5.4D-17, 8.1D-18, 3.1D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.843201 1 Xe dyz 26 -0.737022 1 Xe dyz + 29 -0.281110 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-6.641500D-01 + MO Center= 1.9D-15, -3.4D-15, -8.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.697938 1 Xe s 4 0.616132 1 Xe s + 6 -0.415958 1 Xe s 3 -0.284862 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.058397D-01 + MO Center= 2.3D-15, 4.2D-15, 1.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.899687 1 Xe pz 15 0.533327 1 Xe pz + 17 0.265229 1 Xe py 12 0.240473 1 Xe pz + 21 0.228292 1 Xe pz 14 0.157225 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.058397D-01 + MO Center= 5.5D-15, -8.4D-15, -5.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.937943 1 Xe px 13 0.556005 1 Xe px + 10 0.250698 1 Xe px 19 0.237999 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.058397D-01 + MO Center= 1.5D-15, -2.1D-15, -1.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.902385 1 Xe py 14 0.534927 1 Xe py + 18 -0.265495 1 Xe pz 11 0.241194 1 Xe py + 20 0.228977 1 Xe py 15 -0.157383 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 1.475512D-01 + MO Center= -6.3D-15, 3.4D-13, 2.9D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.953365 1 Xe s 5 1.737417 1 Xe s + 34 -1.231554 1 Xe dxx 37 -1.231554 1 Xe dyy + 39 -1.231554 1 Xe dzz 4 0.742892 1 Xe s + 28 0.667059 1 Xe dxx 31 0.667059 1 Xe dyy + 33 0.667059 1 Xe dzz 3 -0.387688 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.851118D-01 + MO Center= 2.2D-14, 5.1D-14, -8.6D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.154412 1 Xe pz 18 1.049948 1 Xe pz + 20 0.601996 1 Xe py 17 -0.547521 1 Xe py + 15 0.422338 1 Xe pz 19 0.312430 1 Xe px + 16 -0.284158 1 Xe px 14 -0.220238 1 Xe py + 12 0.180550 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.851118D-01 + MO Center= 4.7D-14, -2.8D-14, 3.7D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.271458 1 Xe px 16 1.156403 1 Xe px + 13 0.465159 1 Xe px 20 0.396498 1 Xe py + 17 -0.360618 1 Xe py 10 0.198856 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.851118D-01 + MO Center= -7.7D-14, -3.0D-13, -2.0D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.128304 1 Xe py 17 1.026202 1 Xe py + 21 -0.664191 1 Xe pz 18 0.604087 1 Xe pz + 14 0.412786 1 Xe py 19 -0.280109 1 Xe px + 16 0.254762 1 Xe px 15 0.242992 1 Xe pz + 11 0.176466 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.640534D-01 + MO Center= -4.1D-15, 6.6D-16, 3.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.559063 1 Xe dxy 38 -0.645075 1 Xe dyz + 36 -0.638734 1 Xe dxz 29 0.527044 1 Xe dxy + 32 -0.218069 1 Xe dyz 30 -0.215925 1 Xe dxz + 23 -0.187301 1 Xe dxy + + Vector 33 Occ=0.000000D+00 E= 2.640534D-01 + MO Center= -5.7D-15, -1.5D-14, 2.4D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.991924 1 Xe dzz 37 -0.774920 1 Xe dyy + 33 0.335322 1 Xe dzz 31 -0.261963 1 Xe dyy + 34 -0.217004 1 Xe dxx 35 0.195821 1 Xe dxy + + Vector 34 Occ=0.000000D+00 E= 2.640534D-01 + MO Center= 2.5D-14, -5.6D-15, 1.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.999094 1 Xe dxx 37 -0.683970 1 Xe dyy + 38 0.371610 1 Xe dyz 28 0.337746 1 Xe dxx + 39 -0.315125 1 Xe dzz 31 -0.231217 1 Xe dyy + 36 0.159829 1 Xe dxz + + Vector 35 Occ=0.000000D+00 E= 2.640534D-01 + MO Center= -3.4D-15, 1.6D-15, 4.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.671791 1 Xe dxz 30 0.565152 1 Xe dxz + 38 -0.538946 1 Xe dyz 35 0.463001 1 Xe dxy + 24 -0.200844 1 Xe dxz 32 -0.182192 1 Xe dyz + 29 0.156518 1 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 2.640534D-01 + MO Center= -1.1D-14, -3.0D-14, -2.3D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.567878 1 Xe dyz 35 0.781576 1 Xe dxy + 32 0.530024 1 Xe dyz 36 0.272985 1 Xe dxz + 29 0.264213 1 Xe dxy 34 -0.219802 1 Xe dxx + 26 -0.188360 1 Xe dyz 37 0.173022 1 Xe dyy + + Vector 37 Occ=0.000000D+00 E= 1.128775D+00 + MO Center= 5.2D-16, -7.5D-16, -2.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.812196 1 Xe s 34 -2.739269 1 Xe dxx + 37 -2.739269 1 Xe dyy 39 -2.739269 1 Xe dzz + 28 1.483567 1 Xe dxx 31 1.483567 1 Xe dyy + 33 1.483567 1 Xe dzz 5 -1.338435 1 Xe s + 4 1.214066 1 Xe s 2 -0.154051 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 13.1s wall: 13.1s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 9 8 14 + overlap 1.000 1.000 0.836 0.994 0.834 1.000 0.793 0.631 0.781 0.834 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 10 11 12 15 16 17 16 20 19 + overlap 0.750 0.730 0.825 0.545 1.000 0.762 0.730 0.633 0.732 0.670 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 21 23 24 25 27 26 28 29 31 + overlap 0.652 0.726 0.996 1.000 0.913 0.754 0.702 1.000 0.874 0.716 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 34 36 33 32 36 37 38 39 + overlap 0.740 0.669 0.632 0.768 0.873 0.643 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.57E-4 2.59E-4 2.61E-4 5.22E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.92 0.93 0.93 0.93 0.93 0.93 0.19 0.0 0.0 0.0 +dft:xcrho 35 51 70 0.13 0.13 0.14 0.13 0.14 0.14 2.00E-3 0.0 0.0 0.0 +dft:tabcd 35 51 70 0.19 0.19 0.20 0.19 0.19 0.20 2.86E-3 0.0 0.0 0.0 +dft:ebf 35 51 70 4.50E-2 4.65E-2 4.80E-2 4.81E-2 4.94E-2 5.03E-2 7.19E-4 0.0 0.0 0.0 +dft:excf 35 51 70 3.40E-2 3.75E-2 4.10E-2 3.47E-2 3.71E-2 3.97E-2 5.68E-4 0.0 0.0 0.0 +dft:diag 11 11 11 4.00E-3 4.00E-3 4.00E-3 2.80E-3 2.80E-3 2.81E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.91E-5 4.24E-5 4.53E-5 9.06E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.75E-3 3.00E-3 1.61E-3 1.62E-3 1.62E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.75E-3 5.00E-3 5.11E-3 5.11E-3 5.12E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.92 0.93 0.93 0.93 0.93 0.93 0.19 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 4.00E-3 5.00E-3 4.75E-3 4.85E-3 4.88E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 1.02E-2 1.30E-2 1.24E-2 1.24E-2 1.24E-2 1.24E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.1 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.30D+02 + with a timing overhead of 1.65D-04s + + + Task times cpu: 1.2s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.250000 + 2 F F T F F 0.000000 0.769080 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F T T 0.000000 0.750000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -37673,12 +66277,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + Slater Exchange Functional 0.769 local + S12h(GGA-part) Exchange Functional 0.750 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -37690,7 +66298,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -37705,7 +66313,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -37714,24 +66322,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.25000000 Hartree-Fock Exchange - 1.00000000 S12h (M Swart, Chem.Phys.Lett. (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.37705816 C8 coefficient - 1.07735222 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -37740,232 +66336,560 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 140.6 + Time prior to 1st pass: 140.6 - Time after variat. SCF: 1642.2 - Time prior to 1st pass: 1642.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.1038312113 -7.23D+03 1.02D-02 1.23D+00 1644.7 - d= 0,ls=0.0,diis 2 -7234.1061310253 -2.30D-03 2.78D-03 1.21D-03 1647.2 - d= 0,ls=0.0,diis 3 -7234.1062559303 -1.25D-04 1.02D-03 4.00D-04 1649.8 - d= 0,ls=0.0,diis 4 -7234.1063102587 -5.43D-05 1.53D-05 5.89D-08 1652.3 - d= 0,ls=0.0,diis 5 -7234.1063102684 -9.76D-09 1.04D-06 1.38D-10 1654.8 + d= 0,ls=0.0,diis 1 -7234.1038307551 -7.23D+03 5.09D-03 3.08D-01 140.8 + 5.09D-03 3.08D-01 + d= 0,ls=0.0,diis 2 -7234.1061305849 -2.30D-03 1.39D-03 3.02D-04 140.9 + 1.39D-03 3.02D-04 + d= 0,ls=0.0,diis 3 -7234.1062559364 -1.25D-04 5.09D-04 9.99D-05 141.1 + 5.09D-04 9.99D-05 + d= 0,ls=0.0,diis 4 -7234.1063102533 -5.43D-05 7.64D-06 1.47D-08 141.3 + 7.64D-06 1.47D-08 + d= 0,ls=0.0,diis 5 -7234.1063102630 -9.74D-09 5.15D-07 3.39D-11 141.5 + 5.15D-07 3.39D-11 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -7234.106310268418 - One electron energy = -9931.751219472155 - Coulomb energy = 2879.368190820503 - Exchange-Corr. energy = -181.723281616766 + Total DFT energy = -7234.106310263013 + One electron energy = -9931.751215799750 + Coulomb energy = 2879.368187041667 + Exchange-Corr. energy = -181.723281504930 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000035421 - Total iterative time = 12.6s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.354810D+00 - MO Center= -9.8D-17, -1.9D-18, 2.3D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.354810D+00 + MO Center= -4.9D-17, 3.3D-16, -3.0D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.118917 1 Xe py 11 0.687203 1 Xe py - 13 -0.301240 1 Xe px 15 -0.272678 1 Xe pz - 8 -0.201462 1 Xe py 10 -0.185012 1 Xe px - 12 -0.167470 1 Xe pz - - Vector 18 Occ=2.000000D+00 E=-5.354810D+00 - MO Center= -1.7D-16, -2.5D-16, -1.1D-15, r^2= 1.9D-01 + 14 1.062578 1 Xe py 11 0.652601 1 Xe py + 15 0.458103 1 Xe pz 12 0.281352 1 Xe pz + 13 0.279545 1 Xe px 8 -0.191318 1 Xe py + 10 0.171687 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.354810D+00 + MO Center= -2.0D-17, -4.6D-17, -9.9D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.148650 1 Xe pz 12 0.705464 1 Xe pz - 13 -0.221769 1 Xe px 14 0.220218 1 Xe py - 9 -0.206815 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.442661D+00 - MO Center= -2.1D-16, 3.4D-16, -1.3D-17, r^2= 2.5D-01 + 15 1.015640 1 Xe pz 12 0.623773 1 Xe pz + 13 -0.546924 1 Xe px 10 -0.335903 1 Xe px + 14 -0.293981 1 Xe py 9 -0.182867 1 Xe pz + 11 -0.180553 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.442661D+00 + MO Center= -9.0D-18, 5.1D-17, 9.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.866389 1 Xe dxy 23 -0.745819 1 Xe dxy - - Vector 20 Occ=2.000000D+00 E=-2.442661D+00 - MO Center= 4.9D-16, 9.4D-17, -3.1D-16, r^2= 2.5D-01 + 33 1.049443 1 Xe dzz 28 -0.736375 1 Xe dxx + 27 -0.419363 1 Xe dzz 31 -0.313068 1 Xe dyy + 22 0.294259 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.442661D+00 + MO Center= 6.6D-16, -7.7D-16, 2.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.769447 1 Xe dxz 24 -0.707081 1 Xe dxz - 32 0.544103 1 Xe dyz 26 -0.217427 1 Xe dyz - - Vector 21 Occ=2.000000D+00 E=-2.442661D+00 - MO Center= -1.3D-16, 6.5D-16, -1.9D-16, r^2= 2.5D-01 + 31 1.008080 1 Xe dyy 28 -0.773372 1 Xe dxx + 25 -0.402834 1 Xe dyy 32 -0.334731 1 Xe dyz + 22 0.309044 1 Xe dxx 33 -0.234708 1 Xe dzz + 30 -0.184518 1 Xe dxz + + Vector 21 Occ=1.000000D+00 E=-2.442661D+00 + MO Center= 1.4D-16, 4.3D-16, 1.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.691314 1 Xe dyz 26 -0.675858 1 Xe dyz - 30 -0.429957 1 Xe dxz 31 -0.366251 1 Xe dyy - 33 0.283667 1 Xe dzz 24 0.171813 1 Xe dxz - - Vector 22 Occ=2.000000D+00 E=-2.442661D+00 - MO Center= -1.4D-16, -4.0D-17, -3.8D-16, r^2= 2.5D-01 + 29 1.863482 1 Xe dxy 23 -0.744657 1 Xe dxy + + Vector 22 Occ=1.000000D+00 E=-2.442661D+00 + MO Center= -1.4D-17, 2.2D-17, 8.8D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.942034 1 Xe dyy 33 -0.757540 1 Xe dzz - 32 0.576385 1 Xe dyz 30 -0.407238 1 Xe dxz - 25 -0.376442 1 Xe dyy 27 0.302717 1 Xe dzz - 26 -0.230327 1 Xe dyz 28 -0.184494 1 Xe dxx - 24 0.162734 1 Xe dxz - - Vector 23 Occ=2.000000D+00 E=-2.442661D+00 - MO Center= -2.9D-17, 2.4D-16, 6.0D-17, r^2= 2.5D-01 + 30 1.608227 1 Xe dxz 32 0.890653 1 Xe dyz + 24 -0.642656 1 Xe dxz 26 -0.355910 1 Xe dyz + 31 0.180796 1 Xe dyy + + Vector 23 Occ=1.000000D+00 E=-2.442661D+00 + MO Center= -3.7D-17, 4.3D-17, -3.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.058203 1 Xe dxx 33 -0.707720 1 Xe dzz - 22 -0.422864 1 Xe dxx 31 -0.350483 1 Xe dyy - 27 0.282809 1 Xe dzz - - Vector 24 Occ=2.000000D+00 E=-7.431232D-01 - MO Center= -3.8D-15, -5.5D-15, 1.3D-14, r^2= 1.2D+00 + 32 1.603462 1 Xe dyz 30 -0.931603 1 Xe dxz + 26 -0.640752 1 Xe dyz 24 0.372274 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-7.431232D-01 + MO Center= 5.1D-15, 9.5D-16, 1.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.695153 1 Xe s 4 0.589475 1 Xe s 6 -0.442183 1 Xe s 3 -0.282125 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.512020D-01 - MO Center= 2.6D-15, -1.3D-15, 5.0D-15, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.512020D-01 + MO Center= -1.3D-15, 5.2D-15, -1.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.919766 1 Xe px 13 0.546018 1 Xe px - 10 0.246010 1 Xe px 19 0.234606 1 Xe px - 17 0.191725 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-3.512020D-01 - MO Center= -1.6D-15, 2.3D-15, 5.8D-15, r^2= 1.7D+00 + 16 0.813987 1 Xe px 13 0.483222 1 Xe px + 17 -0.461391 1 Xe py 14 -0.273904 1 Xe py + 10 0.217718 1 Xe px 19 0.207625 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.512020D-01 + MO Center= 2.6D-15, -3.3D-16, -1.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.891260 1 Xe py 14 0.529095 1 Xe py - 11 0.238386 1 Xe py 18 0.228961 1 Xe pz - 20 0.227335 1 Xe py 16 -0.190631 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-3.512020D-01 - MO Center= -7.7D-15, 9.1D-15, -1.8D-14, r^2= 1.7D+00 + 17 0.766823 1 Xe py 16 0.464857 1 Xe px + 14 0.455223 1 Xe py 18 -0.281065 1 Xe pz + 13 0.275962 1 Xe px 11 0.205103 1 Xe py + 20 0.195595 1 Xe py 15 -0.166854 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.512020D-01 + MO Center= -4.9D-15, -2.6D-15, -2.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.911210 1 Xe pz 15 0.540939 1 Xe pz - 12 0.243722 1 Xe pz 21 0.232424 1 Xe pz - 17 -0.228046 1 Xe py - - Vector 28 Occ=0.000000D+00 E= 1.786172D-01 - MO Center= -3.9D-14, -4.4D-14, -2.9D-13, r^2= 4.2D+00 + 18 0.892446 1 Xe pz 15 0.529799 1 Xe pz + 17 0.286720 1 Xe py 12 0.238703 1 Xe pz + 21 0.227637 1 Xe pz 14 0.170211 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.786173D-01 + MO Center= 4.8D-13, -4.0D-13, 1.3D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.991762 1 Xe s 5 1.738666 1 Xe s - 34 -1.250114 1 Xe dxx 37 -1.250114 1 Xe dyy - 39 -1.250114 1 Xe dzz 4 0.736482 1 Xe s + 6 4.991761 1 Xe s 5 1.738666 1 Xe s + 34 -1.250113 1 Xe dxx 37 -1.250113 1 Xe dyy + 39 -1.250113 1 Xe dzz 4 0.736481 1 Xe s 28 0.668147 1 Xe dxx 31 0.668147 1 Xe dyy 33 0.668147 1 Xe dzz 3 -0.388017 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 2.186182D-01 - MO Center= 2.3D-14, -4.4D-16, -1.8D-15, r^2= 5.0D+00 + + Vector 29 Occ=0.000000D+00 E= 2.186183D-01 + MO Center= -3.9D-14, -6.1D-14, -4.0D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.329336 1 Xe px 16 1.209917 1 Xe px - 13 0.487148 1 Xe px 10 0.208081 1 Xe px - - Vector 30 Occ=0.000000D+00 E= 2.186182D-01 - MO Center= 6.4D-15, 1.2D-14, 2.8D-13, r^2= 5.0D+00 + 21 -0.940731 1 Xe pz 18 0.856222 1 Xe pz + 20 -0.741781 1 Xe py 17 0.675145 1 Xe py + 19 -0.597481 1 Xe px 16 0.543807 1 Xe px + 15 0.344740 1 Xe pz 14 0.271833 1 Xe py + 13 0.218953 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 2.186183D-01 + MO Center= -1.8D-13, -8.8D-14, 1.6D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.337738 1 Xe pz 18 1.217565 1 Xe pz - 15 0.490228 1 Xe pz 12 0.209397 1 Xe pz - - Vector 31 Occ=0.000000D+00 E= 2.186182D-01 - MO Center= 8.6D-15, 5.4D-14, 1.1D-14, r^2= 5.0D+00 + 19 -1.011188 1 Xe px 16 0.920349 1 Xe px + 21 0.840514 1 Xe pz 18 -0.765008 1 Xe pz + 13 0.370560 1 Xe px 15 -0.308015 1 Xe pz + 20 -0.251466 1 Xe py 17 0.228876 1 Xe py + 10 0.158281 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.186183D-01 + MO Center= -3.3D-13, 5.0D-13, -2.1D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.330326 1 Xe py 17 1.210818 1 Xe py - 14 0.487511 1 Xe py 11 0.208236 1 Xe py - + 20 -1.085691 1 Xe py 17 0.988159 1 Xe py + 19 0.642429 1 Xe px 16 -0.584718 1 Xe px + 21 0.448062 1 Xe pz 18 -0.407811 1 Xe pz + 14 0.397862 1 Xe py 13 -0.235425 1 Xe px + 11 0.169943 1 Xe py 15 -0.164197 1 Xe pz + Vector 32 Occ=0.000000D+00 E= 3.103898D-01 - MO Center= -3.8D-15, -2.1D-15, -3.5D-15, r^2= 1.9D+00 + MO Center= 6.2D-14, 4.8D-14, -5.2D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.272738 1 Xe dxz 35 0.962539 1 Xe dxy - 38 0.756570 1 Xe dyz 30 0.431678 1 Xe dxz - 29 0.326467 1 Xe dxy 32 0.256608 1 Xe dyz - 39 -0.216063 1 Xe dzz 34 0.214844 1 Xe dxx - 24 -0.153370 1 Xe dxz - + 35 1.416391 1 Xe dxy 36 -0.845879 1 Xe dxz + 38 -0.763138 1 Xe dyz 29 0.480401 1 Xe dxy + 30 -0.286899 1 Xe dxz 32 -0.258835 1 Xe dyz + 23 -0.170680 1 Xe dxy + Vector 33 Occ=0.000000D+00 E= 3.103898D-01 - MO Center= 7.1D-16, 3.8D-15, -1.9D-15, r^2= 1.9D+00 + MO Center= 8.3D-15, -4.2D-15, 1.3D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.510620 1 Xe dxy 36 -0.975838 1 Xe dxz - 29 0.512361 1 Xe dxy 30 -0.330977 1 Xe dxz - 38 -0.242549 1 Xe dyz 23 -0.182035 1 Xe dxy - + 38 1.422988 1 Xe dyz 35 1.036802 1 Xe dxy + 32 0.482638 1 Xe dyz 36 0.452297 1 Xe dxz + 29 0.351655 1 Xe dxy 26 -0.171476 1 Xe dyz + 30 0.153407 1 Xe dxz + Vector 34 Occ=0.000000D+00 E= 3.103898D-01 - MO Center= -3.2D-16, 4.6D-15, 3.8D-15, r^2= 1.9D+00 + MO Center= 2.7D-16, -2.1D-15, 6.7D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.867078 1 Xe dyy 38 -0.807192 1 Xe dyz - 39 -0.728133 1 Xe dzz 31 0.294089 1 Xe dyy - 32 -0.273777 1 Xe dyz 33 -0.246963 1 Xe dzz - 36 0.197108 1 Xe dxz - + 36 1.544098 1 Xe dxz 38 -0.834926 1 Xe dyz + 30 0.523716 1 Xe dxz 35 0.472317 1 Xe dxy + 32 -0.283184 1 Xe dyz 24 -0.186070 1 Xe dxz + 29 0.160197 1 Xe dxy + Vector 35 Occ=0.000000D+00 E= 3.103898D-01 - MO Center= 1.4D-14, -2.6D-14, 3.7D-15, r^2= 1.9D+00 + MO Center= -8.6D-15, 7.1D-15, -7.8D-18, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.358435 1 Xe dyz 36 -0.816515 1 Xe dxz - 39 -0.471225 1 Xe dzz 32 0.460744 1 Xe dyz - 37 0.362214 1 Xe dyy 30 -0.276939 1 Xe dxz - 35 -0.249230 1 Xe dxy 26 -0.163697 1 Xe dyz - 33 -0.159827 1 Xe dzz - + 34 0.967074 1 Xe dxx 37 -0.836541 1 Xe dyy + 28 0.328005 1 Xe dxx 31 -0.283732 1 Xe dyy + Vector 36 Occ=0.000000D+00 E= 3.103898D-01 - MO Center= -4.9D-16, -6.1D-15, -1.3D-14, r^2= 1.9D+00 + MO Center= -1.4D-15, -2.6D-15, 4.8D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.011955 1 Xe dxx 39 -0.547082 1 Xe dzz - 37 -0.464873 1 Xe dyy 38 -0.419875 1 Xe dyz - 28 0.343227 1 Xe dxx 33 -0.185555 1 Xe dzz - 36 -0.163577 1 Xe dxz 31 -0.157672 1 Xe dyy - - Vector 37 Occ=0.000000D+00 E= 1.186939D+00 - MO Center= -4.0D-16, 5.1D-16, 2.0D-15, r^2= 2.8D+00 + 39 1.041341 1 Xe dzz 37 -0.633763 1 Xe dyy + 34 -0.407578 1 Xe dxx 33 0.353194 1 Xe dzz + 31 -0.214955 1 Xe dyy + + Vector 37 Occ=0.000000D+00 E= 1.186940D+00 + MO Center= -2.0D-15, 1.2D-15, -4.2D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.801766 1 Xe s 34 -2.747825 1 Xe dxx 37 -2.747825 1 Xe dyy 39 -2.747825 1 Xe dzz - 28 1.541442 1 Xe dxx 31 1.541442 1 Xe dyy - 33 1.541442 1 Xe dzz 5 -1.399334 1 Xe s - 4 1.322594 1 Xe s 2 -0.152067 1 Xe s + 28 1.541441 1 Xe dxx 31 1.541441 1 Xe dyy + 33 1.541441 1 Xe dzz 5 -1.399334 1 Xe s + 4 1.322593 1 Xe s 2 -0.152067 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.354810D+00 + MO Center= 5.6D-17, -3.5D-16, -4.3D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.908743 1 Xe px 15 0.736627 1 Xe pz + 10 0.558120 1 Xe px 12 0.452412 1 Xe pz + 14 -0.220551 1 Xe py 7 -0.163620 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.354810D+00 + MO Center= 3.7D-16, 4.6D-16, 5.3D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.125716 1 Xe py 11 0.691379 1 Xe py + 13 0.368720 1 Xe px 10 0.226456 1 Xe px + 8 -0.202686 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.442661D+00 + MO Center= -2.1D-16, 3.9D-16, 7.3D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.034540 1 Xe dyy 33 -0.765893 1 Xe dzz + 25 -0.413408 1 Xe dyy 27 0.306055 1 Xe dzz + 28 -0.268646 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.442661D+00 + MO Center= -8.1D-16, 2.9D-16, -2.2D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.038696 1 Xe dxx 33 -0.757072 1 Xe dzz + 22 -0.415069 1 Xe dxx 27 0.302530 1 Xe dzz + 31 -0.281624 1 Xe dyy 29 -0.157501 1 Xe dxy + + Vector 21 Occ=1.000000D+00 E=-2.442661D+00 + MO Center= -1.5D-16, 2.3D-17, -1.2D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.839285 1 Xe dxy 23 -0.734988 1 Xe dxy + 30 -0.236893 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.442661D+00 + MO Center= 1.3D-16, 3.0D-17, 3.5D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.834555 1 Xe dxz 24 -0.733098 1 Xe dxz + 32 0.235270 1 Xe dyz 29 0.229197 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.442661D+00 + MO Center= -1.4D-17, 3.2D-16, -3.1D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.847156 1 Xe dyz 26 -0.738133 1 Xe dyz + 30 -0.224185 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-7.431232D-01 + MO Center= 6.0D-15, 2.0D-15, 2.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.695153 1 Xe s 4 0.589475 1 Xe s + 6 -0.442183 1 Xe s 3 -0.282125 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.512020D-01 + MO Center= 1.5D-17, 3.7D-15, 8.0D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.739770 1 Xe px 18 -0.534602 1 Xe pz + 13 0.439163 1 Xe px 15 -0.317365 1 Xe pz + 17 0.223714 1 Xe py 10 0.197867 1 Xe px + 19 0.188694 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.512020D-01 + MO Center= 2.6D-15, 3.7D-15, -1.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.769995 1 Xe pz 16 0.486431 1 Xe px + 15 0.457106 1 Xe pz 13 0.288769 1 Xe px + 17 0.231514 1 Xe py 12 0.205951 1 Xe pz + 21 0.196404 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.512020D-01 + MO Center= 3.0D-15, 2.7D-17, 1.1D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.882870 1 Xe py 14 0.524115 1 Xe py + 16 -0.315010 1 Xe px 11 0.236142 1 Xe py + 20 0.225195 1 Xe py 13 -0.187005 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.786173D-01 + MO Center= 7.0D-13, -1.4D-13, -3.5D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.991761 1 Xe s 5 1.738666 1 Xe s + 34 -1.250113 1 Xe dxx 37 -1.250113 1 Xe dyy + 39 -1.250113 1 Xe dzz 4 0.736481 1 Xe s + 28 0.668147 1 Xe dxx 31 0.668147 1 Xe dyy + 33 0.668147 1 Xe dzz 3 -0.388017 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.186183D-01 + MO Center= -1.3D-13, 2.8D-13, -1.5D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.093516 1 Xe py 17 0.995282 1 Xe py + 21 0.590082 1 Xe pz 18 -0.537073 1 Xe pz + 19 0.498221 1 Xe px 16 -0.453465 1 Xe px + 14 0.400730 1 Xe py 15 -0.216242 1 Xe pz + 13 -0.182578 1 Xe px 11 0.171168 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 2.186183D-01 + MO Center= -5.1D-13, -2.8D-13, -7.4D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.192560 1 Xe px 16 1.085429 1 Xe px + 20 -0.599355 1 Xe py 17 0.545513 1 Xe py + 13 0.437026 1 Xe px 14 0.219640 1 Xe py + 10 0.186672 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.186183D-01 + MO Center= -7.5D-14, 9.7D-14, 2.3D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.197175 1 Xe pz 18 1.089629 1 Xe pz + 20 -0.487027 1 Xe py 17 0.443276 1 Xe py + 15 0.438717 1 Xe pz 19 0.348962 1 Xe px + 16 -0.317613 1 Xe px 12 0.187394 1 Xe pz + 14 0.178476 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.103898D-01 + MO Center= 2.3D-15, -7.3D-15, 4.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.307650 1 Xe dyz 35 -0.998182 1 Xe dxy + 36 0.773370 1 Xe dxz 32 0.443519 1 Xe dyz + 29 -0.338556 1 Xe dxy 30 0.262306 1 Xe dxz + 26 -0.157577 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 3.103898D-01 + MO Center= -2.6D-15, 2.2D-15, 2.7D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.456049 1 Xe dxz 38 -1.057442 1 Xe dyz + 30 0.493851 1 Xe dxz 32 -0.358655 1 Xe dyz + 35 -0.257175 1 Xe dxy 24 -0.175459 1 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.103898D-01 + MO Center= 4.0D-15, 3.9D-14, 1.1D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.497289 1 Xe dxy 36 0.765635 1 Xe dxz + 38 0.690104 1 Xe dyz 29 0.507839 1 Xe dxy + 30 0.259682 1 Xe dxz 32 0.234064 1 Xe dyz + 23 -0.180429 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 3.103898D-01 + MO Center= -2.5D-15, -2.0D-16, -3.8D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.987935 1 Xe dxx 37 -0.800675 1 Xe dyy + 28 0.335080 1 Xe dxx 31 -0.271567 1 Xe dyy + 39 -0.187260 1 Xe dzz + + Vector 36 Occ=0.000000D+00 E= 3.103898D-01 + MO Center= 4.2D-16, -2.2D-15, 3.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.032660 1 Xe dzz 37 -0.678514 1 Xe dyy + 34 -0.354146 1 Xe dxx 33 0.350250 1 Xe dzz + 31 -0.230133 1 Xe dyy + + Vector 37 Occ=0.000000D+00 E= 1.186940D+00 + MO Center= -2.9D-15, 6.3D-16, 4.0D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.801766 1 Xe s 34 -2.747825 1 Xe dxx + 37 -2.747825 1 Xe dyy 39 -2.747825 1 Xe dzz + 28 1.541441 1 Xe dxx 31 1.541441 1 Xe dyy + 33 1.541441 1 Xe dzz 5 -1.399334 1 Xe s + 4 1.322593 1 Xe s 2 -0.152067 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.5s wall: 14.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 9 7 10 + overlap 1.000 1.000 0.921 0.797 0.873 1.000 0.983 0.987 0.976 0.602 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 14 12 13 15 17 18 16 20 19 + overlap 0.631 0.709 0.580 0.663 1.000 0.942 0.879 0.859 0.842 0.833 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 27 25 26 28 31 30 + overlap 0.980 0.912 0.917 1.000 0.758 0.754 0.890 1.000 0.714 0.708 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 32 34 33 35 36 37 38 39 + overlap 0.989 0.928 0.872 0.911 0.998 0.998 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 9.99E-4 1.00E-3 2.61E-4 2.63E-4 2.66E-4 5.32E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.93 0.93 0.93 0.93 0.93 0.93 0.19 0.0 0.0 0.0 +dft:xcrho 45 51 55 0.13 0.14 0.15 0.13 0.14 0.14 2.57E-3 0.0 0.0 0.0 +dft:tabcd 45 51 55 0.18 0.19 0.20 0.19 0.19 0.20 3.63E-3 0.0 0.0 0.0 +dft:ebf 45 51 55 4.70E-2 5.07E-2 5.60E-2 4.78E-2 4.94E-2 5.19E-2 9.43E-4 0.0 0.0 0.0 +dft:excf 45 51 55 3.50E-2 3.80E-2 4.10E-2 3.46E-2 3.70E-2 3.88E-2 7.05E-4 0.0 0.0 0.0 +dft:diag 11 11 11 4.00E-3 4.00E-3 4.00E-3 2.82E-3 2.83E-3 2.83E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.03E-5 4.20E-5 4.41E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.75E-3 2.00E-3 1.62E-3 1.62E-3 1.63E-3 1.63E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 5.25E-3 6.00E-3 5.16E-3 5.16E-3 5.16E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.93 0.93 0.93 0.93 0.93 0.93 0.19 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 4.00E-3 5.00E-3 4.97E-3 5.06E-3 5.09E-3 6.69E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.00E-2 1.20E-2 1.25E-2 1.25E-2 1.25E-2 1.25E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.30D+02 + with a timing overhead of 1.65D-04s + + + Task times cpu: 1.2s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F T T T 0.000000 1.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -37983,12 +66907,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA Method XC Functional + SOGGA gradient correction 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -38000,7 +66926,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -38015,7 +66941,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -38024,17 +66950,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -38043,206 +66964,226 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 141.7 + Time prior to 1st pass: 141.7 - Time after variat. SCF: 1656.7 - Time prior to 1st pass: 1656.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7230.1820305679 -7.23D+03 1.64D-02 7.00D+00 1659.0 - d= 0,ls=0.0,diis 2 -7230.1901160969 -8.09D-03 4.95D-03 3.66D-03 1661.4 - d= 0,ls=0.0,diis 3 -7230.1903133436 -1.97D-04 2.16D-03 1.53D-03 1663.8 - d= 0,ls=0.0,diis 4 -7230.1905588245 -2.45D-04 5.03D-05 7.11D-07 1666.2 - d= 0,ls=0.0,diis 5 -7230.1905588528 -2.83D-08 8.72D-06 1.73D-08 1668.4 + d= 0,ls=0.0,diis 1 -7230.1820300352 -7.23D+03 8.18D-03 1.75D+00 141.9 + 8.18D-03 1.75D+00 + d= 0,ls=0.0,diis 2 -7230.1901155760 -8.09D-03 2.48D-03 9.14D-04 142.1 + 2.48D-03 9.14D-04 + d= 0,ls=0.0,diis 3 -7230.1903133629 -1.98D-04 1.08D-03 3.82D-04 142.3 + 1.08D-03 3.82D-04 + d= 0,ls=0.0,diis 4 -7230.1905588233 -2.45D-04 2.52D-05 1.78D-07 142.5 + 2.52D-05 1.78D-07 + d= 0,ls=0.0,diis 5 -7230.1905588515 -2.82D-08 4.36D-06 4.31D-09 142.7 + 4.36D-06 4.31D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7230.190558852834 - One electron energy = -9931.373781618706 - Coulomb energy = 2878.950569246456 - Exchange-Corr. energy = -177.767346480584 + Total DFT energy = -7230.190558851516 + One electron energy = -9931.373776530985 + Coulomb energy = 2878.950564011818 + Exchange-Corr. energy = -177.767346332349 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000034578 - Total iterative time = 11.8s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.077824D+00 - MO Center= 2.9D-16, 4.8D-17, 2.6D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.077824D+00 + MO Center= 2.2D-16, -1.6D-15, -7.3D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.170442 1 Xe py 11 0.721434 1 Xe py - 8 -0.211829 1 Xe py 15 -0.203728 1 Xe pz - - Vector 18 Occ=2.000000D+00 E=-5.077824D+00 - MO Center= -2.9D-16, 2.3D-17, 8.2D-17, r^2= 1.9D-01 + 14 1.105740 1 Xe py 11 0.681554 1 Xe py + 15 0.418233 1 Xe pz 12 0.257790 1 Xe pz + 8 -0.200119 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.077824D+00 + MO Center= -1.3D-17, -3.0D-16, -3.6D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.170500 1 Xe pz 12 0.721470 1 Xe pz - 9 -0.211840 1 Xe pz 14 0.203997 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.288637D+00 - MO Center= 4.2D-18, 2.0D-16, -2.3D-16, r^2= 2.5D-01 + 15 1.076575 1 Xe pz 12 0.663577 1 Xe pz + 14 -0.370410 1 Xe py 13 0.340106 1 Xe px + 11 -0.228312 1 Xe py 10 0.209634 1 Xe px + 9 -0.194841 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.288637D+00 + MO Center= 1.3D-16, -1.9D-17, -2.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.865504 1 Xe dyz 26 -0.748682 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.288637D+00 - MO Center= -2.5D-16, 4.5D-16, -2.0D-17, r^2= 2.5D-01 + 33 1.019209 1 Xe dzz 28 -0.808884 1 Xe dxx + 27 -0.409039 1 Xe dzz 22 0.324629 1 Xe dxx + 31 -0.210325 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.288637D+00 + MO Center= -8.7D-17, -2.5D-16, -1.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.862862 1 Xe dxy 23 -0.747622 1 Xe dxy - - Vector 21 Occ=2.000000D+00 E=-2.288637D+00 - MO Center= 2.3D-16, 4.2D-18, 3.2D-17, r^2= 2.5D-01 + 31 1.024944 1 Xe dyy 28 -0.691986 1 Xe dxx + 25 -0.411340 1 Xe dyy 29 -0.351823 1 Xe dxy + 33 -0.332958 1 Xe dzz 22 0.277714 1 Xe dxx + 32 0.236656 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.288637D+00 + MO Center= -1.7D-16, 2.4D-16, -1.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.862137 1 Xe dxz 24 -0.747331 1 Xe dxz - - Vector 22 Occ=2.000000D+00 E=-2.288637D+00 - MO Center= -2.6D-16, 2.1D-16, -3.2D-17, r^2= 2.5D-01 + 29 1.582717 1 Xe dxy 32 0.948448 1 Xe dyz + 23 -0.635191 1 Xe dxy 26 -0.380640 1 Xe dyz + 30 0.183823 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.288637D+00 + MO Center= 7.3D-17, 5.0D-16, -3.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.999734 1 Xe dxx 31 -0.846703 1 Xe dyy - 22 -0.401223 1 Xe dxx 25 0.339807 1 Xe dyy - 33 -0.153031 1 Xe dzz - - Vector 23 Occ=2.000000D+00 E=-2.288637D+00 - MO Center= -4.4D-17, -6.9D-17, 8.4D-17, r^2= 2.5D-01 + 32 1.557228 1 Xe dyz 29 -0.833387 1 Xe dxy + 26 -0.624962 1 Xe dyz 30 -0.444985 1 Xe dxz + 23 0.334463 1 Xe dxy 31 -0.233401 1 Xe dyy + 24 0.178586 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.288637D+00 + MO Center= 1.0D-16, 1.1D-16, -4.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.066278 1 Xe dzz 31 -0.665739 1 Xe dyy - 27 -0.427929 1 Xe dzz 28 -0.400539 1 Xe dxx - 25 0.267181 1 Xe dyy 22 0.160748 1 Xe dxx - - Vector 24 Occ=2.000000D+00 E=-6.626965D-01 - MO Center= -6.9D-16, 1.2D-15, 6.9D-16, r^2= 1.2D+00 + 30 1.796751 1 Xe dxz 24 -0.721089 1 Xe dxz + 29 -0.396775 1 Xe dxy 32 0.308313 1 Xe dyz + 23 0.159238 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-6.626965D-01 + MO Center= 8.4D-16, 1.2D-14, 1.1D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.698567 1 Xe s 4 0.629237 1 Xe s 6 -0.427450 1 Xe s 3 -0.289624 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.021959D-01 - MO Center= 7.4D-15, 2.3D-14, -1.4D-14, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.021959D-01 + MO Center= -2.4D-16, 5.0D-15, 4.7D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.798735 1 Xe px 18 -0.482432 1 Xe pz - 13 0.476016 1 Xe px 15 -0.287511 1 Xe pz - 10 0.215472 1 Xe px 19 0.200780 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-3.021959D-01 - MO Center= -1.3D-14, 1.3D-14, -3.6D-15, r^2= 1.7D+00 + 18 0.793811 1 Xe pz 15 0.473081 1 Xe pz + 16 0.379966 1 Xe px 17 -0.336815 1 Xe py + 13 0.226445 1 Xe px 12 0.214144 1 Xe pz + 14 -0.200729 1 Xe py 21 0.199542 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.021959D-01 + MO Center= 4.1D-15, -7.0D-15, -2.8D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.790105 1 Xe pz 16 0.497881 1 Xe px - 15 0.470872 1 Xe pz 13 0.296718 1 Xe px - 12 0.213144 1 Xe pz 21 0.198611 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-3.021959D-01 - MO Center= 1.6D-15, -1.5D-15, 6.0D-16, r^2= 1.7D+00 + 17 0.750658 1 Xe py 18 0.471496 1 Xe pz + 14 0.447363 1 Xe py 16 -0.319622 1 Xe px + 15 0.280994 1 Xe pz 11 0.202503 1 Xe py + 13 -0.190483 1 Xe px 20 0.188695 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.021959D-01 + MO Center= 3.1D-15, 8.3D-15, 6.4D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.924617 1 Xe py 14 0.551036 1 Xe py - 11 0.249431 1 Xe py 20 0.232423 1 Xe py - 18 0.175919 1 Xe pz - + 16 0.800888 1 Xe px 13 0.477299 1 Xe px + 17 0.459372 1 Xe py 14 0.273768 1 Xe py + 10 0.216053 1 Xe px 19 0.201321 1 Xe px + 18 -0.188441 1 Xe pz + Vector 28 Occ=0.000000D+00 E= 1.540824D-01 - MO Center= 5.4D-14, 2.4D-13, -7.0D-14, r^2= 4.1D+00 + MO Center= -3.0D-14, 9.2D-14, 7.6D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.879740 1 Xe s 5 1.757910 1 Xe s 34 -1.196189 1 Xe dxx 37 -1.196189 1 Xe dyy - 39 -1.196189 1 Xe dzz 4 0.716557 1 Xe s + 39 -1.196189 1 Xe dzz 4 0.716556 1 Xe s 28 0.642154 1 Xe dxx 31 0.642154 1 Xe dyy 33 0.642154 1 Xe dzz 3 -0.389805 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 1.925789D-01 - MO Center= -2.2D-14, -6.4D-14, 1.5D-13, r^2= 5.0D+00 + MO Center= 7.6D-15, -1.1D-14, -1.0D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.171691 1 Xe pz 18 -1.064299 1 Xe pz - 20 -0.531680 1 Xe py 17 0.482948 1 Xe py - 15 -0.429909 1 Xe pz 19 -0.371493 1 Xe px - 16 0.337443 1 Xe px 14 0.195080 1 Xe py - 12 -0.184477 1 Xe pz - + 21 1.311351 1 Xe pz 18 -1.191158 1 Xe pz + 15 -0.481152 1 Xe pz 12 -0.206466 1 Xe pz + 19 -0.195906 1 Xe px 20 0.188491 1 Xe py + 16 0.177950 1 Xe px 17 -0.171215 1 Xe py + Vector 30 Occ=0.000000D+00 E= 1.925789D-01 - MO Center= -6.1D-14, -1.4D-13, -8.3D-14, r^2= 5.0D+00 + MO Center= 4.5D-14, -1.7D-14, 3.4D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.051063 1 Xe py 17 -0.954727 1 Xe py - 21 0.643230 1 Xe pz 18 -0.584274 1 Xe pz - 19 0.524473 1 Xe px 16 -0.476402 1 Xe px - 14 -0.385649 1 Xe py 15 -0.236010 1 Xe pz - 13 -0.192436 1 Xe px 11 -0.165485 1 Xe py - + 19 1.208645 1 Xe px 16 -1.097866 1 Xe px + 20 -0.517431 1 Xe py 17 0.470005 1 Xe py + 13 -0.443468 1 Xe px 21 0.254937 1 Xe pz + 18 -0.231571 1 Xe pz 10 -0.190295 1 Xe px + 14 0.189852 1 Xe py + Vector 31 Occ=0.000000D+00 E= 1.925789D-01 - MO Center= -2.3D-14, 5.1D-14, -5.4D-14, r^2= 5.0D+00 + MO Center= -2.9D-14, -5.8D-14, 3.0D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.174935 1 Xe px 16 -1.067245 1 Xe px - 20 -0.637286 1 Xe py 17 0.578875 1 Xe py - 13 -0.431099 1 Xe px 14 0.233828 1 Xe py - 10 -0.184988 1 Xe px - + 20 1.220773 1 Xe py 17 -1.108882 1 Xe py + 19 0.542539 1 Xe px 16 -0.492812 1 Xe px + 14 -0.447918 1 Xe py 13 -0.199065 1 Xe px + 11 -0.192205 1 Xe py + Vector 32 Occ=0.000000D+00 E= 2.692460D-01 - MO Center= 5.7D-14, -1.3D-13, 7.4D-14, r^2= 1.9D+00 + MO Center= -2.1D-15, -5.7D-15, -7.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.582392 1 Xe dxy 36 -0.693309 1 Xe dxz - 29 0.541686 1 Xe dxy 38 0.447801 1 Xe dyz - 30 -0.237334 1 Xe dxz 23 -0.193405 1 Xe dxy - 34 -0.181362 1 Xe dxx 37 0.161973 1 Xe dyy - 32 0.153292 1 Xe dyz - + 35 1.161821 1 Xe dxy 36 1.075108 1 Xe dxz + 38 0.876643 1 Xe dyz 29 0.397716 1 Xe dxy + 30 0.368032 1 Xe dxz 32 0.300093 1 Xe dyz + Vector 33 Occ=0.000000D+00 E= 2.692460D-01 - MO Center= -8.2D-16, 2.9D-16, -1.0D-16, r^2= 1.9D+00 + MO Center= -4.4D-16, -5.2D-16, 8.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.692804 1 Xe dyz 35 -0.603180 1 Xe dxy - 32 0.579482 1 Xe dyz 36 -0.262916 1 Xe dxz - 26 -0.206900 1 Xe dyz 29 -0.206481 1 Xe dxy - + 39 -0.907048 1 Xe dzz 34 0.901579 1 Xe dxx + 33 -0.310502 1 Xe dzz 28 0.308630 1 Xe dxx + Vector 34 Occ=0.000000D+00 E= 2.692460D-01 - MO Center= -7.1D-15, 2.2D-15, 4.2D-15, r^2= 1.9D+00 + MO Center= 1.2D-15, -1.2D-14, -3.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.598696 1 Xe dxz 35 0.630513 1 Xe dxy - 30 0.547267 1 Xe dxz 38 0.485609 1 Xe dyz - 29 0.215838 1 Xe dxy 24 -0.195398 1 Xe dxz - 34 0.195771 1 Xe dxx 32 0.166234 1 Xe dyz - + 37 1.042331 1 Xe dyy 39 -0.524177 1 Xe dzz + 34 -0.518154 1 Xe dxx 31 0.356812 1 Xe dyy + 38 -0.209334 1 Xe dyz 33 -0.179437 1 Xe dzz + 28 -0.177375 1 Xe dxx + Vector 35 Occ=0.000000D+00 E= 2.692460D-01 - MO Center= -5.5D-17, 1.6D-15, -3.7D-15, r^2= 1.9D+00 + MO Center= -3.0D-15, -5.0D-15, 3.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.037175 1 Xe dzz 37 -0.637127 1 Xe dyy - 34 -0.400049 1 Xe dxx 33 0.355047 1 Xe dzz - 31 -0.218102 1 Xe dyy - + 36 1.451871 1 Xe dxz 35 -0.964468 1 Xe dxy + 38 -0.505852 1 Xe dyz 30 0.497006 1 Xe dxz + 29 -0.330158 1 Xe dxy 24 -0.177452 1 Xe dxz + 32 -0.173164 1 Xe dyz + Vector 36 Occ=0.000000D+00 E= 2.692460D-01 - MO Center= 7.8D-15, -3.5D-16, -1.7D-15, r^2= 1.9D+00 + MO Center= 1.7D-15, -6.4D-15, -2.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.932093 1 Xe dxx 37 -0.812069 1 Xe dyy - 36 -0.428392 1 Xe dxz 28 0.319075 1 Xe dxx - 31 -0.277988 1 Xe dyy 35 0.183089 1 Xe dxy - + 38 1.490155 1 Xe dyz 35 -1.011200 1 Xe dxy + 32 0.510111 1 Xe dyz 29 -0.346155 1 Xe dxy + 26 -0.182131 1 Xe dyz 36 -0.153317 1 Xe dxz + Vector 37 Occ=0.000000D+00 E= 1.122192D+00 - MO Center= -3.6D-16, -1.2D-15, 7.6D-16, r^2= 2.8D+00 + MO Center= 5.0D-16, 6.5D-16, 6.5D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.876031 1 Xe s 34 -2.757651 1 Xe dxx @@ -38250,22 +67191,335 @@ set dft:direct F 28 1.503832 1 Xe dxx 31 1.503832 1 Xe dyy 33 1.503832 1 Xe dzz 5 -1.323926 1 Xe s 4 1.245085 1 Xe s 2 -0.154253 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.077824D+00 + MO Center= -3.1D-17, 3.5D-16, -1.9D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.998659 1 Xe pz 12 0.615551 1 Xe pz + 14 -0.597137 1 Xe py 11 -0.368062 1 Xe py + 13 0.240824 1 Xe px 9 -0.180739 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.077824D+00 + MO Center= -2.7D-16, -6.0D-17, 2.4D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.132429 1 Xe px 10 0.698004 1 Xe px + 14 0.354638 1 Xe py 11 0.218591 1 Xe py + 7 -0.204949 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.288637D+00 + MO Center= 3.7D-16, -2.0D-17, 8.4D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.932568 1 Xe dzz 28 0.925558 1 Xe dxx + 27 0.374267 1 Xe dzz 22 -0.371454 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.288637D+00 + MO Center= 1.0D-16, -3.7D-16, 4.7D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.020339 1 Xe dyy 29 -0.578549 1 Xe dxy + 28 -0.540270 1 Xe dxx 33 -0.480069 1 Xe dzz + 25 -0.409492 1 Xe dyy 23 0.232189 1 Xe dxy + 22 0.216826 1 Xe dxx 27 0.192666 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.288637D+00 + MO Center= -4.8D-17, 9.0D-19, -4.8D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.765193 1 Xe dxy 23 -0.708424 1 Xe dxy + 31 0.330358 1 Xe dyy 33 -0.221112 1 Xe dzz + 32 -0.153655 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.288637D+00 + MO Center= -3.0D-18, -1.5D-17, -1.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.770090 1 Xe dyz 26 -0.710389 1 Xe dyz + 30 0.547009 1 Xe dxz 24 -0.219531 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.288637D+00 + MO Center= -3.4D-17, 2.5D-17, -2.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.782048 1 Xe dxz 24 -0.715189 1 Xe dxz + 32 -0.545390 1 Xe dyz 26 0.218881 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-6.626965D-01 + MO Center= -5.2D-16, 1.5D-14, 7.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.698567 1 Xe s 4 0.629237 1 Xe s + 6 -0.427450 1 Xe s 3 -0.289624 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.021959D-01 + MO Center= -2.6D-14, 1.4D-14, 1.8D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.919733 1 Xe pz 15 0.548125 1 Xe pz + 12 0.248113 1 Xe pz 21 0.231196 1 Xe pz + 16 -0.158615 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.021959D-01 + MO Center= 6.5D-16, -1.1D-14, 1.5D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.931467 1 Xe py 14 0.555118 1 Xe py + 11 0.251279 1 Xe py 20 0.234145 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.021959D-01 + MO Center= 5.0D-16, 9.0D-15, 7.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.925384 1 Xe px 13 0.551493 1 Xe px + 10 0.249638 1 Xe px 19 0.232616 1 Xe px + 18 0.167874 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 1.540824D-01 + MO Center= -5.1D-14, 2.7D-13, -7.2D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.879740 1 Xe s 5 1.757910 1 Xe s + 34 -1.196189 1 Xe dxx 37 -1.196189 1 Xe dyy + 39 -1.196189 1 Xe dzz 4 0.716556 1 Xe s + 28 0.642154 1 Xe dxx 31 0.642154 1 Xe dyy + 33 0.642154 1 Xe dzz 3 -0.389805 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.925789D-01 + MO Center= -4.7D-14, -1.6D-14, -1.2D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.256733 1 Xe pz 18 -1.141546 1 Xe pz + 15 -0.461112 1 Xe pz 20 0.445518 1 Xe py + 17 -0.404683 1 Xe py 12 -0.197866 1 Xe pz + 14 -0.163466 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 1.925789D-01 + MO Center= -3.1D-14, -8.7D-15, 7.6D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.267505 1 Xe px 16 -1.151330 1 Xe px + 13 -0.465064 1 Xe px 20 0.352029 1 Xe py + 17 -0.319763 1 Xe py 21 -0.251114 1 Xe pz + 18 0.228098 1 Xe pz 10 -0.199562 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.925789D-01 + MO Center= 8.9D-14, -2.5D-13, 7.8D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.212906 1 Xe py 17 -1.101736 1 Xe py + 14 -0.445031 1 Xe py 19 -0.413879 1 Xe px + 21 -0.388734 1 Xe pz 16 0.375945 1 Xe px + 18 0.353104 1 Xe pz 11 -0.190966 1 Xe py + 13 0.151858 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 2.692460D-01 + MO Center= 3.0D-14, -1.9D-14, -6.7D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.834230 1 Xe dzz 36 0.823669 1 Xe dxz + 37 0.740585 1 Xe dyy 35 0.334959 1 Xe dxy + 33 -0.285575 1 Xe dzz 30 0.281959 1 Xe dxz + 31 0.253518 1 Xe dyy + + Vector 33 Occ=0.000000D+00 E= 2.692460D-01 + MO Center= 1.4D-15, -1.4D-15, 1.2D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.033810 1 Xe dxx 37 -0.522973 1 Xe dyy + 39 -0.510837 1 Xe dzz 28 0.353895 1 Xe dxx + 36 -0.257069 1 Xe dxz 31 -0.179025 1 Xe dyy + 33 -0.174870 1 Xe dzz 35 -0.156408 1 Xe dxy + + Vector 34 Occ=0.000000D+00 E= 2.692460D-01 + MO Center= 6.3D-15, -1.5D-14, 7.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.480172 1 Xe dxy 36 0.572909 1 Xe dxz + 38 -0.534692 1 Xe dyz 29 0.506694 1 Xe dxy + 37 -0.400673 1 Xe dyy 39 0.266534 1 Xe dzz + 30 0.196119 1 Xe dxz 32 -0.183036 1 Xe dyz + 23 -0.180911 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 2.692460D-01 + MO Center= 3.0D-14, 7.2D-15, 1.0D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.492810 1 Xe dxz 35 -0.756675 1 Xe dxy + 30 0.511020 1 Xe dxz 37 -0.344779 1 Xe dyy + 38 0.328546 1 Xe dyz 39 0.270593 1 Xe dzz + 29 -0.259026 1 Xe dxy 24 -0.182456 1 Xe dxz + + Vector 36 Occ=0.000000D+00 E= 2.692460D-01 + MO Center= -6.7D-16, -2.0D-15, -2.0D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.701750 1 Xe dyz 35 0.635648 1 Xe dxy + 32 0.582545 1 Xe dyz 29 0.217596 1 Xe dxy + 26 -0.207993 1 Xe dyz + + Vector 37 Occ=0.000000D+00 E= 1.122192D+00 + MO Center= -1.2D-17, -9.2D-16, 8.8D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.876031 1 Xe s 34 -2.757651 1 Xe dxx + 37 -2.757651 1 Xe dyy 39 -2.757651 1 Xe dzz + 28 1.503832 1 Xe dxx 31 1.503832 1 Xe dyy + 33 1.503832 1 Xe dzz 5 -1.323926 1 Xe s + 4 1.245085 1 Xe s 2 -0.154253 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 13.6s wall: 13.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 7 9 13 + overlap 1.000 1.000 0.766 0.888 0.658 1.000 0.774 0.756 0.632 0.707 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 10 14 13 15 18 16 17 19 20 + overlap 0.920 0.793 0.947 0.597 1.000 0.977 0.968 0.976 0.974 0.960 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 0.790 0.684 0.882 1.000 0.804 0.879 0.829 1.000 0.952 0.717 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 36 33 32 35 34 37 38 39 + overlap 0.721 0.659 0.838 0.700 0.841 0.750 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.59E-4 2.61E-4 2.63E-4 5.26E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.92 0.92 0.93 0.93 0.93 0.93 0.19 0.0 0.0 0.0 +dft:xcrho 45 52 55 0.13 0.13 0.14 0.13 0.14 0.14 2.56E-3 0.0 0.0 0.0 +dft:tabcd 45 52 55 0.18 0.19 0.20 0.19 0.19 0.20 3.61E-3 0.0 0.0 0.0 +dft:ebf 45 52 55 4.90E-2 5.05E-2 5.30E-2 4.85E-2 4.94E-2 5.11E-2 9.28E-4 0.0 0.0 0.0 +dft:excf 45 52 55 3.60E-2 3.82E-2 4.00E-2 3.59E-2 3.74E-2 3.91E-2 7.11E-4 0.0 0.0 0.0 +dft:diag 11 11 11 3.00E-3 3.75E-3 4.00E-3 2.80E-3 2.80E-3 2.80E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.10E-5 4.27E-5 4.60E-5 9.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 1.60E-3 1.60E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.50E-3 5.00E-3 5.17E-3 5.17E-3 5.17E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.92 0.92 0.93 0.93 0.93 0.93 0.19 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 4.78E-3 4.87E-3 4.90E-3 6.45E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.75E-3 1.20E-2 1.23E-2 1.23E-2 1.24E-2 1.24E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.1 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.67D-04s + + + Task times cpu: 1.1s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 T T T T T 1.000000 1.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -38283,12 +67537,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA11 Method XC Functional + SOGGA11 gradient correction 1.000 + SOGGA11 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -38300,7 +67555,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -38315,7 +67570,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -38324,17 +67579,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA11 (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -38343,228 +67593,564 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 142.9 + Time prior to 1st pass: 142.9 - Time after variat. SCF: 1670.4 - Time prior to 1st pass: 1670.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.1226217505 -7.23D+03 1.54D-02 3.69D+00 1672.9 - d= 0,ls=0.0,diis 2 -7234.1263128913 -3.69D-03 2.26D-03 1.10D-03 1675.2 - d= 0,ls=0.0,diis 3 -7234.1263512371 -3.83D-05 1.10D-03 1.70D-04 1677.5 - d= 0,ls=0.0,diis 4 -7234.1263774518 -2.62D-05 1.22D-04 4.85D-06 1679.8 - d= 0,ls=0.0,diis 5 -7234.1263780186 -5.67D-07 5.83D-06 3.91D-09 1682.0 + d= 0,ls=0.0,diis 1 -7234.1226139551 -7.23D+03 7.69D-03 9.23D-01 143.1 + 7.69D-03 9.23D-01 + d= 0,ls=0.0,diis 2 -7234.1263049903 -3.69D-03 1.13D-03 2.76D-04 143.2 + 1.13D-03 2.76D-04 + d= 0,ls=0.0,diis 3 -7234.1263513522 -4.64D-05 5.52D-04 4.24D-05 143.4 + 5.52D-04 4.24D-05 + d= 0,ls=0.0,diis 4 -7234.1263774447 -2.61D-05 6.10D-05 1.21D-06 143.6 + 6.10D-05 1.21D-06 + d= 0,ls=0.0,diis 5 -7234.1263780133 -5.69D-07 2.73D-06 8.57D-10 143.8 + 2.73D-06 8.57D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7234.126378018552 - One electron energy = -9930.699539296540 - Coulomb energy = 2878.275671257455 - Exchange-Corr. energy = -181.702509979466 + Total DFT energy = -7234.126378013267 + One electron energy = -9930.699446808534 + Coulomb energy = 2878.275576076434 + Exchange-Corr. energy = -181.702507281166 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000037034 - Total iterative time = 11.6s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.108949D+00 - MO Center= -3.1D-16, 4.5D-17, 5.3D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.108948D+00 + MO Center= -3.5D-16, -6.7D-16, -6.5D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.181296 1 Xe pz 12 0.725938 1 Xe pz - 9 -0.212654 1 Xe pz 14 0.151858 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-5.108949D+00 - MO Center= 3.6D-16, -5.2D-16, -1.5D-16, r^2= 1.9D-01 + 15 1.079692 1 Xe pz 12 0.663500 1 Xe pz + 14 -0.502130 1 Xe py 11 -0.308572 1 Xe py + 9 -0.194364 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.108948D+00 + MO Center= 1.3D-16, -5.5D-16, 3.5D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.175558 1 Xe py 11 0.722412 1 Xe py - 8 -0.211621 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.294640D+00 - MO Center= -5.1D-16, -1.6D-16, -1.2D-16, r^2= 2.5D-01 + 13 1.142165 1 Xe px 10 0.701891 1 Xe px + 14 -0.317215 1 Xe py 7 -0.205610 1 Xe px + 11 -0.194937 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.294640D+00 + MO Center= 2.2D-16, -5.6D-17, 6.3D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.229272 1 Xe dxz 32 1.008559 1 Xe dyz - 29 -0.973036 1 Xe dxy 24 -0.492969 1 Xe dxz - 26 -0.404457 1 Xe dyz 23 0.390212 1 Xe dxy - - Vector 20 Occ=2.000000D+00 E=-2.294640D+00 - MO Center= -3.6D-16, -8.5D-17, -1.3D-16, r^2= 2.5D-01 + 33 0.991903 1 Xe dzz 28 -0.860143 1 Xe dxx + 27 -0.397778 1 Xe dzz 22 0.344939 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.294640D+00 + MO Center= 6.9D-16, -2.9D-16, -2.5D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.579712 1 Xe dxy 30 0.900956 1 Xe dxz - 23 -0.633504 1 Xe dxy 32 0.421134 1 Xe dyz - 24 -0.361306 1 Xe dxz 26 -0.168885 1 Xe dyz - - Vector 21 Occ=2.000000D+00 E=-2.294640D+00 - MO Center= 2.1D-16, -2.8D-16, 3.7D-16, r^2= 2.5D-01 + 31 1.068544 1 Xe dyy 28 -0.647300 1 Xe dxx + 25 -0.428513 1 Xe dyy 33 -0.421244 1 Xe dzz + 22 0.259583 1 Xe dxx 27 0.168929 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.294640D+00 + MO Center= 2.3D-16, 1.7D-16, 3.2D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.509437 1 Xe dyz 30 -1.077252 1 Xe dxz - 26 -0.605322 1 Xe dyz 24 0.432005 1 Xe dxz - 29 0.210307 1 Xe dxy - - Vector 22 Occ=2.000000D+00 E=-2.294640D+00 - MO Center= 1.6D-18, 1.9D-16, 1.5D-16, r^2= 2.5D-01 + 29 1.863590 1 Xe dxy 23 -0.747346 1 Xe dxy + + Vector 22 Occ=1.000000D+00 E=-2.294640D+00 + MO Center= -1.2D-16, 1.5D-16, -5.9D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.013570 1 Xe dyy 33 -0.823824 1 Xe dzz - 25 -0.406467 1 Xe dyy 27 0.330374 1 Xe dzz - 28 -0.189746 1 Xe dxx - - Vector 23 Occ=2.000000D+00 E=-2.294640D+00 - MO Center= 5.1D-16, -1.2D-16, -1.8D-16, r^2= 2.5D-01 + 32 1.424489 1 Xe dyz 30 -1.205701 1 Xe dxz + 26 -0.571255 1 Xe dyz 24 0.483516 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.294640D+00 + MO Center= 5.6D-16, 4.8D-16, -1.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.058650 1 Xe dxx 33 -0.694974 1 Xe dzz - 22 -0.424545 1 Xe dxx 31 -0.363676 1 Xe dyy - 27 0.278702 1 Xe dzz - - Vector 24 Occ=2.000000D+00 E=-6.655541D-01 - MO Center= -3.8D-16, 9.0D-16, -1.3D-15, r^2= 1.2D+00 + 30 1.424724 1 Xe dxz 32 1.206591 1 Xe dyz + 24 -0.571350 1 Xe dxz 26 -0.483873 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-6.655537D-01 + MO Center= -9.9D-15, -9.3D-15, -5.5D-18, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.702163 1 Xe s 4 0.554038 1 Xe s - 6 -0.378038 1 Xe s 3 -0.279839 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.133991D-01 - MO Center= 3.2D-16, 1.8D-15, -3.0D-16, r^2= 1.8D+00 + 5 0.702163 1 Xe s 4 0.554037 1 Xe s + 6 -0.378039 1 Xe s 3 -0.279839 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.133988D-01 + MO Center= -6.1D-15, -1.2D-14, 1.3D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.923553 1 Xe px 13 0.548278 1 Xe px - 10 0.247207 1 Xe px 19 0.242153 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-3.133991D-01 - MO Center= -7.3D-16, -2.7D-15, 6.1D-16, r^2= 1.8D+00 + 18 0.699923 1 Xe pz 17 0.603594 1 Xe py + 15 0.415518 1 Xe pz 14 0.358331 1 Xe py + 12 0.187348 1 Xe pz 21 0.183518 1 Xe pz + 11 0.161564 1 Xe py 20 0.158261 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.133988D-01 + MO Center= -5.7D-15, -6.4D-15, -8.3D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.925845 1 Xe py 14 0.549639 1 Xe py - 11 0.247821 1 Xe py 20 0.242754 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-3.133991D-01 - MO Center= 1.2D-15, -7.9D-16, 1.4D-15, r^2= 1.8D+00 + 17 0.666394 1 Xe py 18 -0.618308 1 Xe pz + 14 0.395613 1 Xe py 15 -0.367066 1 Xe pz + 16 -0.217887 1 Xe px 11 0.178373 1 Xe py + 20 0.174727 1 Xe py 12 -0.165502 1 Xe pz + 21 -0.162119 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.133988D-01 + MO Center= 4.2D-15, -8.7D-15, 1.7D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.914608 1 Xe pz 15 0.542968 1 Xe pz - 12 0.244813 1 Xe pz 21 0.239808 1 Xe pz - - Vector 28 Occ=0.000000D+00 E= 1.096289D-01 - MO Center= 3.8D-14, -3.7D-13, 4.6D-14, r^2= 4.4D+00 + 16 0.898189 1 Xe px 13 0.533221 1 Xe px + 17 0.255840 1 Xe py 10 0.240418 1 Xe px + 19 0.235503 1 Xe px 14 0.151882 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.096287D-01 + MO Center= -2.5D-14, -7.7D-14, 5.2D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.455995 1 Xe s 5 1.546789 1 Xe s + 6 5.455996 1 Xe s 5 1.546789 1 Xe s 34 -1.481585 1 Xe dxx 37 -1.481585 1 Xe dyy 39 -1.481585 1 Xe dzz 4 1.036602 1 Xe s 28 0.892571 1 Xe dxx 31 0.892571 1 Xe dyy 33 0.892571 1 Xe dzz 3 -0.387607 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 1.773517D-01 - MO Center= -3.4D-14, 2.3D-15, -4.0D-15, r^2= 5.0D+00 + + Vector 29 Occ=0.000000D+00 E= 1.773522D-01 + MO Center= -2.4D-14, 4.8D-14, -1.7D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.337289 1 Xe px 16 1.221823 1 Xe px - 13 0.491972 1 Xe px 10 0.210302 1 Xe px - - Vector 30 Occ=0.000000D+00 E= 1.773517D-01 - MO Center= 1.6D-14, 5.5D-14, 1.0D-13, r^2= 5.0D+00 + 19 -0.861874 1 Xe px 20 0.835111 1 Xe py + 16 0.787456 1 Xe px 17 -0.763004 1 Xe py + 21 -0.591047 1 Xe pz 18 0.540014 1 Xe pz + 13 0.317072 1 Xe px 14 -0.307227 1 Xe py + 15 0.217439 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.773522D-01 + MO Center= 4.6D-14, 3.9D-14, -4.5D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.173301 1 Xe pz 18 1.071994 1 Xe pz - 20 -0.641955 1 Xe py 17 0.586526 1 Xe py - 15 0.431643 1 Xe pz 14 0.236167 1 Xe py - 12 0.184513 1 Xe pz - - Vector 31 Occ=0.000000D+00 E= 1.773517D-01 - MO Center= -6.5D-15, 3.0D-13, -1.8D-13, r^2= 5.0D+00 + 20 0.962275 1 Xe py 19 0.929290 1 Xe px + 17 -0.879188 1 Xe py 16 -0.849052 1 Xe px + 14 -0.354009 1 Xe py 13 -0.341874 1 Xe px + 11 -0.151327 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 1.773522D-01 + MO Center= 1.2D-14, -6.5D-15, -3.6D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.173650 1 Xe py 17 1.072312 1 Xe py - 21 0.641654 1 Xe pz 18 -0.586251 1 Xe pz - 14 0.431771 1 Xe py 15 -0.236056 1 Xe pz - 11 0.184568 1 Xe py - - Vector 32 Occ=0.000000D+00 E= 2.494028D-01 - MO Center= -5.2D-16, 2.5D-15, 1.4D-14, r^2= 1.9D+00 + 21 -1.200090 1 Xe pz 18 1.096470 1 Xe pz + 15 0.441498 1 Xe pz 19 0.427980 1 Xe px + 20 -0.407665 1 Xe py 16 -0.391027 1 Xe px + 17 0.372465 1 Xe py 12 0.188726 1 Xe pz + 13 -0.157448 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 2.494031D-01 + MO Center= 2.0D-15, 1.0D-15, 1.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.001199 1 Xe dzz 34 -0.711008 1 Xe dxx - 33 0.340438 1 Xe dzz 35 -0.330106 1 Xe dxy - 37 -0.290191 1 Xe dyy 28 -0.241764 1 Xe dxx - - Vector 33 Occ=0.000000D+00 E= 2.494028D-01 - MO Center= 3.0D-15, 3.4D-15, 6.9D-16, r^2= 1.9D+00 + 36 1.644349 1 Xe dxz 38 0.647547 1 Xe dyz + 30 0.559129 1 Xe dxz 35 0.411640 1 Xe dxy + 32 0.220186 1 Xe dyz 24 -0.199348 1 Xe dxz + + Vector 33 Occ=0.000000D+00 E= 2.494031D-01 + MO Center= -8.8D-17, 1.1D-15, -1.6D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.327805 1 Xe dyz 36 1.199480 1 Xe dxz - 32 0.451494 1 Xe dyz 30 0.407860 1 Xe dxz - 35 -0.262219 1 Xe dxy 26 -0.160972 1 Xe dyz - - Vector 34 Occ=0.000000D+00 E= 2.494028D-01 - MO Center= -6.8D-15, -3.2D-15, -8.1D-16, r^2= 1.9D+00 + 34 1.036031 1 Xe dxx 37 -0.641379 1 Xe dyy + 39 -0.394651 1 Xe dzz 28 0.352282 1 Xe dxx + 31 -0.218088 1 Xe dyy + + Vector 34 Occ=0.000000D+00 E= 2.494031D-01 + MO Center= 4.1D-15, -8.5D-15, -7.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.749969 1 Xe dxy 29 0.595043 1 Xe dxy - 36 0.364363 1 Xe dxz 23 -0.212152 1 Xe dxy - 34 -0.169040 1 Xe dxx 39 0.157885 1 Xe dzz - - Vector 35 Occ=0.000000D+00 E= 2.494028D-01 - MO Center= -4.8D-15, 1.4D-14, 1.8D-14, r^2= 1.9D+00 + 39 0.893171 1 Xe dzz 37 -0.767419 1 Xe dyy + 35 0.678554 1 Xe dxy 33 0.303705 1 Xe dzz + 31 -0.260946 1 Xe dyy 29 0.230729 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 2.494031D-01 + MO Center= 2.4D-15, 2.6D-14, -4.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.228596 1 Xe dxz 38 -1.217009 1 Xe dyz - 30 0.417760 1 Xe dxz 32 -0.413820 1 Xe dyz - 34 0.268990 1 Xe dxx 37 -0.265046 1 Xe dyy - 35 -0.168995 1 Xe dxy - - Vector 36 Occ=0.000000D+00 E= 2.494028D-01 - MO Center= -5.0D-15, -2.6D-15, 4.8D-15, r^2= 1.9D+00 + 35 1.479826 1 Xe dxy 38 -0.815699 1 Xe dyz + 29 0.503186 1 Xe dxy 39 -0.354240 1 Xe dzz + 37 0.310458 1 Xe dyy 32 -0.277362 1 Xe dyz + 23 -0.179402 1 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 2.494031D-01 + MO Center= -1.0D-15, 1.5D-14, -7.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.969126 1 Xe dyy 34 -0.697016 1 Xe dxx - 36 0.465197 1 Xe dxz 31 0.329532 1 Xe dyy - 39 -0.272110 1 Xe dzz 28 -0.237007 1 Xe dxx - 38 -0.232619 1 Xe dyz 35 -0.188892 1 Xe dxy - 30 0.158181 1 Xe dxz - - Vector 37 Occ=0.000000D+00 E= 1.062083D+00 - MO Center= -7.9D-17, 9.9D-16, 1.4D-16, r^2= 2.5D+00 + 38 1.482522 1 Xe dyz 36 -0.747334 1 Xe dxz + 35 0.696059 1 Xe dxy 32 0.504103 1 Xe dyz + 30 -0.254116 1 Xe dxz 29 0.236681 1 Xe dxy + 26 -0.179729 1 Xe dyz + + Vector 37 Occ=0.000000D+00 E= 1.062084D+00 + MO Center= 4.2D-16, 4.4D-16, -1.2D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.431990 1 Xe s 34 -2.653764 1 Xe dxx + 6 5.431989 1 Xe s 34 -2.653764 1 Xe dxx 37 -2.653764 1 Xe dyy 39 -2.653764 1 Xe dzz 5 -1.546286 1 Xe s 28 1.508069 1 Xe dxx 31 1.508069 1 Xe dyy 33 1.508069 1 Xe dzz - 4 1.294579 1 Xe s 2 -0.151919 1 Xe s + 4 1.294578 1 Xe s 2 -0.151919 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.108948D+00 + MO Center= -2.0D-16, -5.2D-16, -2.5D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.997142 1 Xe pz 12 0.612770 1 Xe pz + 14 0.612339 1 Xe py 11 0.376299 1 Xe py + 13 -0.222443 1 Xe px 9 -0.179503 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.108948D+00 + MO Center= 3.7D-16, -4.3D-16, -1.0D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.968062 1 Xe px 10 0.594900 1 Xe px + 15 0.506968 1 Xe pz 14 -0.473889 1 Xe py + 12 0.311546 1 Xe pz 11 -0.291217 1 Xe py + 7 -0.174268 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.294640D+00 + MO Center= -1.4D-16, 2.1D-16, 1.8D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.061422 1 Xe dzz 31 -0.693879 1 Xe dyy + 27 -0.425657 1 Xe dzz 28 -0.367544 1 Xe dxx + 25 0.278263 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.294640D+00 + MO Center= 9.4D-17, -3.0D-16, 7.7D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.993781 1 Xe dxx 31 -0.808653 1 Xe dyy + 22 -0.398531 1 Xe dxx 25 0.324290 1 Xe dyy + 29 -0.256741 1 Xe dxy 32 0.207180 1 Xe dyz + 33 -0.185127 1 Xe dzz 30 0.162293 1 Xe dxz + + Vector 21 Occ=1.000000D+00 E=-2.294640D+00 + MO Center= 6.6D-17, 2.8D-16, 1.7D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.810164 1 Xe dxy 23 -0.725921 1 Xe dxy + 32 0.401097 1 Xe dyz 26 -0.160850 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.294640D+00 + MO Center= 1.7D-16, 1.0D-16, 8.1D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.814637 1 Xe dxz 24 -0.727714 1 Xe dxz + 32 0.349718 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.294640D+00 + MO Center= -4.2D-18, 1.5D-16, -8.8D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.777806 1 Xe dyz 26 -0.712944 1 Xe dyz + 30 -0.397440 1 Xe dxz 29 -0.349122 1 Xe dxy + 24 0.159383 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-6.655537D-01 + MO Center= -1.1D-14, -7.7D-15, 5.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.702163 1 Xe s 4 0.554037 1 Xe s + 6 -0.378039 1 Xe s 3 -0.279839 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.133988D-01 + MO Center= -5.1D-15, 1.5D-14, -1.1D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.834487 1 Xe py 14 0.495403 1 Xe py + 16 0.371614 1 Xe px 11 0.223367 1 Xe py + 13 0.220613 1 Xe px 20 0.218800 1 Xe py + 18 -0.198483 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.133988D-01 + MO Center= -2.9D-15, -8.1D-15, -5.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.817059 1 Xe pz 15 0.485057 1 Xe pz + 17 0.332238 1 Xe py 16 -0.309665 1 Xe px + 12 0.218702 1 Xe pz 21 0.214231 1 Xe pz + 14 0.197237 1 Xe py 13 -0.183837 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.133988D-01 + MO Center= -4.1D-16, -5.7D-15, 3.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.799919 1 Xe px 13 0.474882 1 Xe px + 18 0.408509 1 Xe pz 17 -0.259056 1 Xe py + 15 0.242516 1 Xe pz 10 0.214114 1 Xe px + 19 0.209737 1 Xe px 14 -0.153792 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.096287D-01 + MO Center= -2.0D-13, 1.4D-13, -3.9D-13, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.455996 1 Xe s 5 1.546789 1 Xe s + 34 -1.481585 1 Xe dxx 37 -1.481585 1 Xe dyy + 39 -1.481585 1 Xe dzz 4 1.036602 1 Xe s + 28 0.892571 1 Xe dxx 31 0.892571 1 Xe dyy + 33 0.892571 1 Xe dzz 3 -0.387607 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.773522D-01 + MO Center= 8.2D-16, 2.9D-14, -1.7D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.247274 1 Xe py 17 1.139580 1 Xe py + 14 0.458856 1 Xe py 21 -0.456198 1 Xe pz + 18 0.416809 1 Xe pz 11 0.196146 1 Xe py + 15 0.167830 1 Xe pz 19 -0.160512 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 1.773522D-01 + MO Center= -1.1D-13, -5.7D-14, 1.5D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.007743 1 Xe pz 18 0.920731 1 Xe pz + 19 0.840355 1 Xe px 16 -0.767796 1 Xe px + 15 0.370736 1 Xe pz 13 -0.309156 1 Xe px + 20 0.260443 1 Xe py 17 -0.237955 1 Xe py + 12 0.158478 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 1.773522D-01 + MO Center= 3.2D-13, -1.3D-13, 2.3D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.028403 1 Xe px 16 0.939607 1 Xe px + 21 -0.752270 1 Xe pz 18 0.687316 1 Xe pz + 20 0.407493 1 Xe py 13 0.378336 1 Xe px + 17 -0.372309 1 Xe py 15 0.276751 1 Xe pz + 10 0.161726 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 2.494031D-01 + MO Center= -2.5D-15, -8.1D-16, 1.4D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.983830 1 Xe dxz 37 0.774353 1 Xe dyy + 34 -0.638218 1 Xe dxx 38 0.533463 1 Xe dyz + 30 0.334532 1 Xe dxz 31 0.263304 1 Xe dyy + 28 -0.217013 1 Xe dxx 32 0.181394 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 2.494031D-01 + MO Center= -2.0D-15, -3.3D-15, -4.8D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.986522 1 Xe dxz 39 0.848550 1 Xe dzz + 37 -0.620306 1 Xe dyy 30 0.335448 1 Xe dxz + 33 0.288533 1 Xe dzz 34 -0.228244 1 Xe dxx + 31 -0.210923 1 Xe dyy + + Vector 34 Occ=0.000000D+00 E= 2.494031D-01 + MO Center= 3.2D-15, 3.3D-15, -2.0D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.643690 1 Xe dxy 29 0.558905 1 Xe dxy + 36 -0.410078 1 Xe dxz 38 -0.334192 1 Xe dyz + 34 -0.323375 1 Xe dxx 39 0.209331 1 Xe dzz + 23 -0.199268 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 2.494031D-01 + MO Center= -5.1D-15, 2.6D-14, 2.4D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.699720 1 Xe dyz 32 0.577957 1 Xe dyz + 36 -0.338507 1 Xe dxz 35 0.296155 1 Xe dxy + 37 -0.264089 1 Xe dyy 26 -0.206060 1 Xe dyz + 39 0.162816 1 Xe dzz + + Vector 36 Occ=0.000000D+00 E= 2.494031D-01 + MO Center= 1.2D-14, -1.3D-15, -8.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.039453 1 Xe dxz 34 0.726092 1 Xe dxx + 35 0.716961 1 Xe dxy 39 -0.540883 1 Xe dzz + 30 0.353446 1 Xe dxz 28 0.246893 1 Xe dxx + 29 0.243789 1 Xe dxy 37 -0.185208 1 Xe dyy + 33 -0.183917 1 Xe dzz + + Vector 37 Occ=0.000000D+00 E= 1.062084D+00 + MO Center= 2.8D-16, 1.7D-16, 1.3D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.431989 1 Xe s 34 -2.653764 1 Xe dxx + 37 -2.653764 1 Xe dyy 39 -2.653764 1 Xe dzz + 5 -1.546286 1 Xe s 28 1.508069 1 Xe dxx + 31 1.508069 1 Xe dyy 33 1.508069 1 Xe dzz + 4 1.294578 1 Xe s 2 -0.151919 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 13.6s wall: 13.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 7 9 12 + overlap 1.000 1.000 0.778 0.746 0.964 1.000 0.838 0.776 0.751 0.624 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 10 13 14 15 17 16 18 19 20 + overlap 0.744 0.591 0.792 0.748 1.000 0.737 0.645 0.844 0.837 0.813 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 23 22 24 26 27 27 28 31 29 + overlap 0.962 0.859 0.864 1.000 0.934 0.686 0.727 1.000 0.934 0.755 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 36 33 34 35 37 38 39 + overlap 0.817 0.630 0.698 0.727 0.791 0.882 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.56E-4 2.56E-4 2.58E-4 5.16E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.92 0.92 0.92 0.92 0.92 0.92 0.18 0.0 0.0 0.0 +dft:xcrho 45 51 55 0.13 0.14 0.14 0.13 0.14 0.14 2.60E-3 0.0 0.0 0.0 +dft:tabcd 45 51 55 0.19 0.20 0.20 0.19 0.19 0.20 3.64E-3 0.0 0.0 0.0 +dft:ebf 45 51 55 4.40E-2 4.65E-2 4.80E-2 4.79E-2 4.95E-2 5.16E-2 9.38E-4 0.0 0.0 0.0 +dft:excf 45 51 55 2.00E-2 2.30E-2 2.70E-2 2.34E-2 2.50E-2 2.62E-2 4.76E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 2.79E-3 2.79E-3 2.80E-3 2.54E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.01E-5 4.20E-5 4.51E-5 9.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.75E-3 3.00E-3 1.61E-3 1.62E-3 1.62E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 5.13E-3 5.13E-3 5.13E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.92 0.92 0.92 0.92 0.92 0.92 0.18 0.0 0.0 0.0 +dft:dgemm 76 76 76 5.00E-3 5.75E-3 6.00E-3 4.83E-3 4.92E-3 4.96E-3 6.53E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.50E-3 1.20E-2 1.23E-2 1.24E-2 1.24E-2 1.24E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.30D+02 + with a timing overhead of 1.65D-04s + + + Task times cpu: 1.1s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.401500 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 T T T T T 1.000000 1.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -38582,12 +68168,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA11-X Method XC Functional + Hartree-Fock (Exact) Exchange 0.402 + SOGGA11-X gradient correction 1.000 + SOGGA11-X Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -38599,7 +68187,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -38614,7 +68202,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -38623,18 +68211,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.40150000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -38643,131 +68225,142 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 144.0 + Time prior to 1st pass: 144.0 - Time after variat. SCF: 1683.9 - Time prior to 1st pass: 1683.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.8812040261 -7.23D+03 9.25D-03 1.78D+00 1686.5 - d= 0,ls=0.0,diis 2 -7233.8840448484 -2.84D-03 2.20D-03 9.66D-04 1689.0 - d= 0,ls=0.0,diis 3 -7233.8841580166 -1.13D-04 7.09D-04 2.29D-04 1691.6 - d= 0,ls=0.0,diis 4 -7233.8841862338 -2.82D-05 1.47D-05 8.33D-08 1694.1 - d= 0,ls=0.0,diis 5 -7233.8841862468 -1.30D-08 1.61D-06 4.21D-10 1696.7 + d= 0,ls=0.0,diis 1 -7233.8812031131 -7.23D+03 4.62D-03 4.44D-01 144.2 + 4.62D-03 4.44D-01 + d= 0,ls=0.0,diis 2 -7233.8840440154 -2.84D-03 1.10D-03 2.41D-04 144.4 + 1.10D-03 2.41D-04 + d= 0,ls=0.0,diis 3 -7233.8841580260 -1.14D-04 3.55D-04 5.73D-05 144.6 + 3.55D-04 5.73D-05 + d= 0,ls=0.0,diis 4 -7233.8841862265 -2.82D-05 7.35D-06 2.09D-08 144.7 + 7.35D-06 2.09D-08 + d= 0,ls=0.0,diis 5 -7233.8841862395 -1.30D-08 8.06D-07 1.06D-10 144.9 + 8.06D-07 1.06D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7233.884186246793 - One electron energy = -9931.774326157562 - Coulomb energy = 2879.386507249164 - Exchange-Corr. energy = -181.496367338396 + Total DFT energy = -7233.884186239546 + One electron energy = -9931.774320988314 + Coulomb energy = 2879.386501927620 + Exchange-Corr. energy = -181.496367178852 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000034165 - Total iterative time = 12.8s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.482837D+00 - MO Center= -3.6D-16, -4.9D-18, -1.2D-15, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.482837D+00 + MO Center= -1.4D-16, -4.3D-16, -2.9D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.017809 1 Xe pz 12 0.625478 1 Xe pz - 14 0.571467 1 Xe py 11 0.351186 1 Xe py - 13 0.230368 1 Xe px 9 -0.183381 1 Xe pz - - Vector 18 Occ=2.000000D+00 E=-5.482837D+00 - MO Center= 1.1D-16, 1.9D-16, 3.9D-16, r^2= 1.9D-01 + 13 0.725775 1 Xe px 15 0.674375 1 Xe pz + 14 0.658824 1 Xe py 10 0.446013 1 Xe px + 12 0.414426 1 Xe pz 11 0.404869 1 Xe py + + Vector 18 Occ=1.000000D+00 E=-5.482837D+00 + MO Center= 2.2D-18, -1.6D-17, 6.0D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.165803 1 Xe px 10 0.716425 1 Xe px - 7 -0.210046 1 Xe px 15 -0.171463 1 Xe pz - 14 -0.164571 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.511478D+00 - MO Center= 8.2D-18, -8.1D-17, 1.2D-16, r^2= 2.5D-01 + 13 0.885296 1 Xe px 15 -0.773376 1 Xe pz + 10 0.544044 1 Xe px 12 -0.475265 1 Xe pz + 14 -0.183631 1 Xe py 7 -0.159506 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.511478D+00 + MO Center= -3.5D-17, 1.2D-16, -3.3D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.843305 1 Xe dyz 26 -0.736904 1 Xe dyz - 30 -0.236113 1 Xe dxz - - Vector 20 Occ=2.000000D+00 E=-2.511478D+00 - MO Center= -7.7D-16, 1.2D-16, -1.1D-17, r^2= 2.5D-01 + 33 1.062984 1 Xe dzz 31 -0.663111 1 Xe dyy + 27 -0.424953 1 Xe dzz 28 -0.399873 1 Xe dxx + 25 0.265094 1 Xe dyy 22 0.159859 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.511478D+00 + MO Center= 1.7D-16, 1.2D-16, 1.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.853859 1 Xe dxy 23 -0.741123 1 Xe dxy - - Vector 21 Occ=2.000000D+00 E=-2.511478D+00 - MO Center= 5.3D-16, 4.2D-16, 2.9D-16, r^2= 2.5D-01 + 28 0.997083 1 Xe dxx 31 -0.842825 1 Xe dyy + 22 -0.398607 1 Xe dxx 25 0.336939 1 Xe dyy + 32 -0.166141 1 Xe dyz 33 -0.154257 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.511478D+00 + MO Center= -2.4D-16, 1.1D-17, -6.5D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.139879 1 Xe dxz 28 -0.836109 1 Xe dxx - 31 0.523518 1 Xe dyy 24 -0.455693 1 Xe dxz - 22 0.334254 1 Xe dxx 33 0.312591 1 Xe dzz - 29 0.212536 1 Xe dxy 25 -0.209288 1 Xe dyy - - Vector 22 Occ=2.000000D+00 E=-2.511478D+00 - MO Center= -4.6D-16, -1.0D-15, 2.4D-17, r^2= 2.5D-01 + 29 1.776529 1 Xe dxy 23 -0.710209 1 Xe dxy + 32 0.464900 1 Xe dyz 30 -0.308473 1 Xe dxz + 26 -0.185855 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.511478D+00 + MO Center= -4.1D-17, 3.4D-17, 2.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.400241 1 Xe dxz 31 -0.624429 1 Xe dyy - 28 0.577573 1 Xe dxx 24 -0.559779 1 Xe dxz - 32 0.268993 1 Xe dyz 25 0.249630 1 Xe dyy - 22 -0.230898 1 Xe dxx - - Vector 23 Occ=2.000000D+00 E=-2.511478D+00 - MO Center= 5.7D-17, 4.4D-17, 6.6D-16, r^2= 2.5D-01 + 30 1.777672 1 Xe dxz 24 -0.710666 1 Xe dxz + 32 0.534548 1 Xe dyz 26 -0.213698 1 Xe dyz + 29 0.175734 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.511478D+00 + MO Center= -1.0D-16, 1.2D-16, 2.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.027812 1 Xe dzz 31 -0.701616 1 Xe dyy - 27 -0.410892 1 Xe dzz 30 -0.401847 1 Xe dxz - 28 -0.326196 1 Xe dxx 25 0.280488 1 Xe dyy - 24 0.160648 1 Xe dxz - - Vector 24 Occ=2.000000D+00 E=-7.926569D-01 - MO Center= 4.3D-15, 5.2D-15, 3.7D-15, r^2= 1.2D+00 + 32 1.719544 1 Xe dyz 26 -0.687428 1 Xe dyz + 29 -0.529698 1 Xe dxy 30 -0.469737 1 Xe dxz + 23 0.211759 1 Xe dxy 24 0.187789 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-7.926569D-01 + MO Center= 6.1D-16, -2.3D-15, -3.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.695086 1 Xe s 4 0.581190 1 Xe s 6 -0.461791 1 Xe s 3 -0.282264 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.797698D-01 - MO Center= 1.4D-15, -6.6D-16, 2.2D-15, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.797698D-01 + MO Center= 1.3D-15, -6.2D-16, 1.7D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.841727 1 Xe py 14 0.499800 1 Xe py - 18 -0.425412 1 Xe pz 15 -0.252601 1 Xe pz - 11 0.225306 1 Xe py 20 0.209995 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-3.797698D-01 - MO Center= -1.3D-16, 3.0D-16, -2.3D-15, r^2= 1.7D+00 + 18 0.896812 1 Xe pz 15 0.532508 1 Xe pz + 16 0.288171 1 Xe px 12 0.240050 1 Xe pz + 21 0.223737 1 Xe pz 13 0.171110 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.797698D-01 + MO Center= -2.6D-15, 1.7D-15, -1.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.841401 1 Xe pz 15 0.499606 1 Xe pz - 17 0.423066 1 Xe py 14 0.251208 1 Xe py - 12 0.225218 1 Xe pz 21 0.209913 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-3.797698D-01 - MO Center= -2.6D-15, 1.6D-15, 3.3D-15, r^2= 1.7D+00 + 17 0.922783 1 Xe py 14 0.547929 1 Xe py + 11 0.247002 1 Xe py 20 0.230216 1 Xe py + 16 -0.197181 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.797698D-01 + MO Center= 1.7D-15, -1.5D-15, -5.7D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.941264 1 Xe px 13 0.558903 1 Xe px - 10 0.251949 1 Xe px 19 0.234827 1 Xe px - + 16 0.876652 1 Xe px 13 0.520538 1 Xe px + 18 -0.293491 1 Xe pz 10 0.234654 1 Xe px + 19 0.218708 1 Xe px 17 0.189171 1 Xe py + 15 -0.174269 1 Xe pz + Vector 28 Occ=0.000000D+00 E= 1.975696D-01 - MO Center= 2.4D-15, -9.1D-14, 4.5D-13, r^2= 4.2D+00 + MO Center= 8.6D-14, 3.0D-13, -3.9D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.957235 1 Xe s 5 1.762243 1 Xe s @@ -38775,83 +68368,78 @@ set dft:direct F 39 -1.232497 1 Xe dzz 4 0.691950 1 Xe s 28 0.639522 1 Xe dxx 31 0.639522 1 Xe dyy 33 0.639522 1 Xe dzz 3 -0.387943 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.434509D-01 - MO Center= -5.3D-14, -1.6D-14, -1.2D-14, r^2= 5.0D+00 + MO Center= 3.1D-14, 8.8D-14, 1.8D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.263781 1 Xe px 16 -1.146762 1 Xe px - 13 -0.461652 1 Xe px 20 0.381818 1 Xe py - 17 -0.346463 1 Xe py 21 0.226512 1 Xe pz - 18 -0.205538 1 Xe pz 10 -0.197260 1 Xe px - + 21 1.185615 1 Xe pz 18 -1.075833 1 Xe pz + 20 0.587462 1 Xe py 17 -0.533066 1 Xe py + 15 -0.433098 1 Xe pz 14 -0.214596 1 Xe py + 19 0.208427 1 Xe px 16 -0.189128 1 Xe px + 12 -0.185059 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 2.434509D-01 - MO Center= 5.7D-14, -1.1D-13, -7.3D-14, r^2= 5.0D+00 + MO Center= 1.6D-13, -2.3D-13, 8.2D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.076495 1 Xe py 17 -0.976817 1 Xe py - 21 0.662077 1 Xe pz 18 -0.600772 1 Xe pz - 19 -0.443901 1 Xe px 16 0.402798 1 Xe px - 14 -0.393238 1 Xe py 15 -0.241853 1 Xe pz - 11 -0.168027 1 Xe py 13 0.162154 1 Xe px - + 20 1.052448 1 Xe py 17 -0.954996 1 Xe py + 19 -0.729338 1 Xe px 16 0.661805 1 Xe px + 21 -0.393263 1 Xe pz 14 -0.384453 1 Xe py + 18 0.356849 1 Xe pz 13 0.266423 1 Xe px + 11 -0.164274 1 Xe py + Vector 31 Occ=0.000000D+00 E= 2.434509D-01 - MO Center= 4.7D-14, 2.9D-13, -4.2D-13, r^2= 5.0D+00 + MO Center= -2.7D-13, -1.3D-13, 1.2D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.142183 1 Xe pz 18 -1.036423 1 Xe pz - 20 -0.699721 1 Xe py 17 0.634930 1 Xe py - 15 -0.417233 1 Xe pz 14 0.255604 1 Xe py - 12 -0.178280 1 Xe pz - + 19 1.104020 1 Xe px 16 -1.001793 1 Xe px + 20 0.584362 1 Xe py 17 -0.530253 1 Xe py + 21 -0.483629 1 Xe pz 18 0.438847 1 Xe pz + 13 -0.403292 1 Xe px 14 -0.213464 1 Xe py + 15 0.176667 1 Xe pz 10 -0.172323 1 Xe px + Vector 32 Occ=0.000000D+00 E= 3.399667D-01 - MO Center= -2.0D-15, -9.9D-15, -2.3D-14, r^2= 1.9D+00 + MO Center= -2.4D-15, -4.3D-15, 4.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.875029 1 Xe dzz 35 0.811139 1 Xe dxy - 36 0.532606 1 Xe dxz 37 -0.525587 1 Xe dyy - 34 -0.349442 1 Xe dxx 33 0.297757 1 Xe dzz - 29 0.276016 1 Xe dxy 38 0.186231 1 Xe dyz - 30 0.181236 1 Xe dxz 31 -0.178848 1 Xe dyy - + 38 1.631435 1 Xe dyz 35 -0.801633 1 Xe dxy + 32 0.555148 1 Xe dyz 29 -0.272781 1 Xe dxy + 26 -0.197386 1 Xe dyz + Vector 33 Occ=0.000000D+00 E= 3.399667D-01 - MO Center= -4.5D-14, 1.1D-14, 1.1D-14, r^2= 1.9D+00 + MO Center= -3.5D-15, -3.2D-16, 7.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.716021 1 Xe dxz 30 0.583931 1 Xe dxz - 38 -0.300848 1 Xe dyz 35 -0.276494 1 Xe dxy - 39 -0.228699 1 Xe dzz 37 0.208890 1 Xe dyy - 24 -0.207620 1 Xe dxz - + 36 1.812834 1 Xe dxz 30 0.616875 1 Xe dxz + 24 -0.219333 1 Xe dxz + Vector 34 Occ=0.000000D+00 E= 3.399667D-01 - MO Center= -2.3D-15, -7.0D-14, 6.7D-14, r^2= 1.9D+00 + MO Center= -3.8D-15, -1.1D-14, -3.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.686090 1 Xe dyz 32 0.573746 1 Xe dyz - 35 0.363529 1 Xe dxy 37 0.272256 1 Xe dyy - 39 -0.257238 1 Xe dzz 36 0.219672 1 Xe dxz - 26 -0.203998 1 Xe dyz - + 35 1.627466 1 Xe dxy 38 0.798670 1 Xe dyz + 29 0.553798 1 Xe dxy 32 0.271773 1 Xe dyz + 23 -0.196906 1 Xe dxy + Vector 35 Occ=0.000000D+00 E= 3.399667D-01 - MO Center= -5.0D-16, -5.0D-15, -1.3D-15, r^2= 1.9D+00 + MO Center= 1.4D-15, 4.1D-16, 8.7D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.986073 1 Xe dxx 37 -0.771880 1 Xe dyy - 28 0.335543 1 Xe dxx 31 -0.262657 1 Xe dyy - 39 -0.214194 1 Xe dzz 35 0.172824 1 Xe dxy - 36 0.161021 1 Xe dxz - + 34 0.978336 1 Xe dxx 37 -0.818153 1 Xe dyy + 28 0.332910 1 Xe dxx 31 -0.278403 1 Xe dyy + 39 -0.160183 1 Xe dzz + Vector 36 Occ=0.000000D+00 E= 3.399667D-01 - MO Center= -7.9D-15, -8.6D-15, -3.6D-15, r^2= 1.9D+00 + MO Center= 4.4D-18, 8.4D-16, 8.6D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.551752 1 Xe dxy 38 -0.561907 1 Xe dyz - 29 0.528033 1 Xe dxy 39 -0.414030 1 Xe dzz - 37 0.334143 1 Xe dyy 32 -0.191207 1 Xe dyz - 23 -0.187745 1 Xe dxy - + 39 1.037203 1 Xe dzz 37 -0.657324 1 Xe dyy + 34 -0.379879 1 Xe dxx 33 0.352942 1 Xe dzz + 31 -0.223676 1 Xe dyy + Vector 37 Occ=0.000000D+00 E= 1.236971D+00 - MO Center= 9.9D-16, 9.6D-16, -2.1D-15, r^2= 2.8D+00 + MO Center= 1.7D-16, -1.8D-15, 2.5D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.823942 1 Xe s 34 -2.754516 1 Xe dxx @@ -38859,22 +68447,335 @@ set dft:direct F 28 1.549752 1 Xe dxx 31 1.549752 1 Xe dyy 33 1.549752 1 Xe dzz 5 -1.395586 1 Xe s 4 1.335935 1 Xe s 2 -0.151925 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.482837D+00 + MO Center= -1.2D-15, 2.7D-16, 2.2D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.940522 1 Xe pz 13 -0.701382 1 Xe px + 12 0.577982 1 Xe pz 10 -0.431023 1 Xe px + 14 0.197639 1 Xe py 9 -0.169456 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.482837D+00 + MO Center= 4.5D-16, -1.0D-16, 1.3D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.879529 1 Xe px 14 0.601333 1 Xe py + 10 0.540500 1 Xe px 15 0.529535 1 Xe pz + 11 0.369540 1 Xe py 12 0.325417 1 Xe pz + 7 -0.158467 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.511478D+00 + MO Center= 6.0D-16, -1.0D-15, -7.8D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.927081 1 Xe dyy 29 -0.823186 1 Xe dxy + 33 -0.673308 1 Xe dzz 25 -0.370622 1 Xe dyy + 23 0.329088 1 Xe dxy 27 0.269171 1 Xe dzz + 28 -0.253773 1 Xe dxx 30 0.220789 1 Xe dxz + + Vector 20 Occ=1.000000D+00 E=-2.511478D+00 + MO Center= -7.2D-17, -2.2D-16, -1.2D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.147138 1 Xe dxy 32 -1.116792 1 Xe dyz + 33 -0.533594 1 Xe dzz 23 -0.458595 1 Xe dxy + 26 0.446464 1 Xe dyz 28 0.373092 1 Xe dxx + 27 0.213317 1 Xe dzz 31 0.160502 1 Xe dyy + 30 0.154584 1 Xe dxz + + Vector 21 Occ=1.000000D+00 E=-2.511478D+00 + MO Center= -5.1D-17, -2.7D-16, 3.1D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.482348 1 Xe dyz 29 0.697230 1 Xe dxy + 26 -0.592603 1 Xe dyz 33 -0.478799 1 Xe dzz + 28 0.377461 1 Xe dxx 23 -0.278734 1 Xe dxy + 30 0.197317 1 Xe dxz 27 0.191411 1 Xe dzz + 22 -0.150899 1 Xe dxx + + Vector 22 Occ=1.000000D+00 E=-2.511478D+00 + MO Center= -5.1D-16, -3.6D-16, 5.6D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.003298 1 Xe dxy 28 -0.895897 1 Xe dxx + 31 0.507699 1 Xe dyy 23 -0.401092 1 Xe dxy + 33 0.388199 1 Xe dzz 22 0.358156 1 Xe dxx + 25 -0.202965 1 Xe dyy 32 0.185923 1 Xe dyz + 27 -0.155191 1 Xe dzz 30 -0.151840 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.511478D+00 + MO Center= 1.1D-18, -3.7D-18, 1.5D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.830785 1 Xe dxz 24 -0.731899 1 Xe dxz + 33 0.210054 1 Xe dzz + + Vector 24 Occ=1.000000D+00 E=-7.926569D-01 + MO Center= 7.5D-16, -2.6D-15, -1.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.695086 1 Xe s 4 0.581190 1 Xe s + 6 -0.461791 1 Xe s 3 -0.282264 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.797698D-01 + MO Center= -3.8D-15, 3.4D-15, -6.0D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.928565 1 Xe pz 15 0.551362 1 Xe pz + 12 0.248549 1 Xe pz 21 0.231659 1 Xe pz + 16 0.167228 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.797698D-01 + MO Center= 2.1D-15, 1.3D-14, 2.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.889471 1 Xe py 14 0.528149 1 Xe py + 16 0.312379 1 Xe px 11 0.238085 1 Xe py + 20 0.221906 1 Xe py 13 0.185484 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.797698D-01 + MO Center= -7.1D-15, 2.0D-16, 6.0D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.874584 1 Xe px 13 0.519309 1 Xe px + 17 -0.314704 1 Xe py 10 0.234100 1 Xe px + 19 0.218192 1 Xe px 14 -0.186865 1 Xe py + 18 -0.162809 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 1.975696D-01 + MO Center= -2.5D-15, -1.1D-13, -1.6D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.957235 1 Xe s 5 1.762243 1 Xe s + 34 -1.232497 1 Xe dxx 37 -1.232497 1 Xe dyy + 39 -1.232497 1 Xe dzz 4 0.691950 1 Xe s + 28 0.639522 1 Xe dxx 31 0.639522 1 Xe dyy + 33 0.639522 1 Xe dzz 3 -0.387943 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.434509D-01 + MO Center= 2.2D-16, -7.2D-16, 1.8D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.335503 1 Xe pz 18 -1.211842 1 Xe pz + 15 -0.487852 1 Xe pz 12 -0.208455 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.434509D-01 + MO Center= -1.4D-14, 9.1D-14, -1.4D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.304671 1 Xe py 17 -1.183865 1 Xe py + 14 -0.476589 1 Xe py 19 -0.294928 1 Xe px + 16 0.267619 1 Xe px 11 -0.203642 1 Xe py + + Vector 31 Occ=0.000000D+00 E= 2.434509D-01 + MO Center= 1.8D-14, -2.2D-14, 2.9D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.303606 1 Xe px 16 -1.182899 1 Xe px + 13 -0.476200 1 Xe px 20 0.298771 1 Xe py + 17 -0.271106 1 Xe py 10 -0.203476 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 3.399667D-01 + MO Center= 1.5D-15, 6.7D-15, 1.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.297881 1 Xe dxy 38 1.271602 1 Xe dyz + 29 0.441646 1 Xe dxy 32 0.432703 1 Xe dyz + 23 -0.157029 1 Xe dxy 26 -0.153850 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 3.399667D-01 + MO Center= 4.6D-15, -3.1D-16, -1.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.811155 1 Xe dxz 30 0.616304 1 Xe dxz + 24 -0.219130 1 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.399667D-01 + MO Center= 1.8D-17, 2.5D-14, -3.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -1.297282 1 Xe dyz 35 1.264998 1 Xe dxy + 32 -0.441442 1 Xe dyz 29 0.430456 1 Xe dxy + 26 0.156957 1 Xe dyz 23 -0.153051 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 3.399667D-01 + MO Center= 1.4D-15, -2.9D-16, -6.1D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.035167 1 Xe dxx 37 -0.667279 1 Xe dyy + 39 -0.367888 1 Xe dzz 28 0.352249 1 Xe dxx + 31 -0.227063 1 Xe dyy + + Vector 36 Occ=0.000000D+00 E= 3.399667D-01 + MO Center= -3.6D-16, 1.3D-15, -1.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.982907 1 Xe dzz 37 -0.810054 1 Xe dyy + 33 0.334466 1 Xe dzz 31 -0.275647 1 Xe dyy + 34 -0.172853 1 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.236971D+00 + MO Center= 2.6D-16, 5.2D-16, 6.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.823942 1 Xe s 34 -2.754516 1 Xe dxx + 37 -2.754516 1 Xe dyy 39 -2.754516 1 Xe dzz + 28 1.549752 1 Xe dxx 31 1.549752 1 Xe dyy + 33 1.549752 1 Xe dzz 5 -1.395586 1 Xe s + 4 1.335935 1 Xe s 2 -0.151925 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 14.6s wall: 14.6s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 8 7 13 + overlap 1.000 1.000 0.897 0.703 0.775 1.000 0.830 0.918 0.841 0.601 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 10 13 14 15 16 18 17 19 22 + overlap 0.782 0.763 0.755 0.777 1.000 0.995 0.983 0.978 0.742 0.788 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 23 20 24 25 26 27 28 29 30 + overlap 0.566 0.936 0.735 1.000 0.988 0.852 0.848 1.000 0.875 0.870 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 34 33 32 35 36 37 38 39 + overlap 0.920 0.948 0.990 0.944 0.979 0.979 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.50E-3 2.00E-3 2.65E-4 2.68E-4 2.70E-4 5.40E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.92 0.92 0.92 0.93 0.93 0.93 0.19 0.0 0.0 0.0 +dft:xcrho 45 51 55 0.13 0.14 0.15 0.13 0.14 0.15 2.64E-3 0.0 0.0 0.0 +dft:tabcd 45 51 55 0.19 0.19 0.20 0.19 0.19 0.20 3.66E-3 0.0 0.0 0.0 +dft:ebf 45 51 55 4.70E-2 4.90E-2 5.00E-2 4.84E-2 4.98E-2 5.23E-2 9.50E-4 0.0 0.0 0.0 +dft:excf 45 51 55 2.00E-2 2.30E-2 2.60E-2 2.34E-2 2.51E-2 2.64E-2 4.80E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.75E-3 3.00E-3 2.82E-3 2.82E-3 2.82E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.98E-5 4.20E-5 4.48E-5 8.96E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.61E-3 1.61E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 5.50E-3 6.00E-3 5.11E-3 5.11E-3 5.11E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.92 0.92 0.92 0.93 0.93 0.93 0.19 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.75E-3 4.00E-3 4.75E-3 4.84E-3 4.87E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.00E-3 1.20E-2 1.22E-2 1.22E-2 1.22E-2 1.22E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.1 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.30D+02 + with a timing overhead of 1.32D-04s + + + Task times cpu: 1.1s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.079966 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F T F T T 1.000000 1.000000 + 47 F F F T F 0.000000 0.358830 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -38892,12 +68793,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SSB-D Method XC Functional + Slater Exchange Functional 1.080 local + SSB-1 Exchange Functional 1.000 non-local + KT1 gradient correction 0.359 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + simplified PBE Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -38909,7 +68814,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -38924,7 +68829,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -38933,17 +68838,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SSB-D (M Swart, M Sola, FM Bickelhaupt, J.Chem.Phys. 131, 094103 (2009) doi:10.1063/1.3213193) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -38952,125 +68852,146 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 145.1 + Time prior to 1st pass: 145.1 - Time after variat. SCF: 1698.5 - Time prior to 1st pass: 1698.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769435 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7243.0905896449 -7.24D+03 1.96D-02 7.00D-01 1700.8 - d= 0,ls=0.0,diis 2 -7243.0938879763 -3.30D-03 8.67D-03 9.29D-03 1703.0 - d= 0,ls=0.0,diis 3 -7243.0945232945 -6.35D-04 3.55D-03 3.74D-03 1705.3 - d= 0,ls=0.0,diis 4 -7243.0950884622 -5.65D-04 1.40D-04 4.44D-06 1707.5 - d= 0,ls=0.0,diis 5 -7243.0950894261 -9.64D-07 3.65D-06 4.22D-09 1709.8 + d= 0,ls=0.0,diis 1 -7243.0905890260 -7.24D+03 9.79D-03 1.75D-01 145.3 + 9.79D-03 1.75D-01 + d= 0,ls=0.0,diis 2 -7243.0938873496 -3.30D-03 4.33D-03 2.32D-03 145.5 + 4.33D-03 2.32D-03 + d= 0,ls=0.0,diis 3 -7243.0945233388 -6.36D-04 1.77D-03 9.36D-04 145.7 + 1.77D-03 9.36D-04 + d= 0,ls=0.0,diis 4 -7243.0950884593 -5.65D-04 7.02D-05 1.11D-06 145.9 + 7.02D-05 1.11D-06 + d= 0,ls=0.0,diis 5 -7243.0950894236 -9.64D-07 1.83D-06 1.06D-09 146.1 + 1.83D-06 1.06D-09 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -7243.095089426066 - One electron energy = -9933.436281761629 - Coulomb energy = 2881.126528905930 - Exchange-Corr. energy = -190.785336570367 + Total DFT energy = -7243.095089423606 + One electron energy = -9933.436280293701 + Coulomb energy = 2881.126527379881 + Exchange-Corr. energy = -190.785336509786 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000034333 - Total iterative time = 11.3s + Total iterative time = 0.9s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.186981D+00 - MO Center= 9.2D-16, -1.5D-16, 1.5D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.186981D+00 + MO Center= 1.2D-16, -9.7D-16, -2.5D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.190712 1 Xe px 10 0.729349 1 Xe px - 7 -0.213490 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-5.186981D+00 - MO Center= 2.1D-16, 4.3D-16, -8.4D-17, r^2= 1.9D-01 + 15 1.156422 1 Xe pz 12 0.708345 1 Xe pz + 13 0.249593 1 Xe px 9 -0.207342 1 Xe pz + 14 -0.158593 1 Xe py 10 0.152884 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.186981D+00 + MO Center= -3.5D-16, -2.5D-16, 2.0D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.190070 1 Xe py 11 0.728956 1 Xe py - 8 -0.213375 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.367315D+00 - MO Center= -1.6D-16, 4.5D-17, -1.2D-15, r^2= 2.5D-01 + 13 1.166939 1 Xe px 10 0.714787 1 Xe px + 15 -0.250935 1 Xe pz 7 -0.209227 1 Xe px + 12 -0.153706 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.367315D+00 + MO Center= -2.5D-17, 3.0D-16, 2.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.062662 1 Xe dyy 33 -0.674479 1 Xe dzz - 25 -0.423147 1 Xe dyy 28 -0.388182 1 Xe dxx - 27 0.268574 1 Xe dzz 22 0.154572 1 Xe dxx - - Vector 20 Occ=2.000000D+00 E=-2.367315D+00 - MO Center= -5.2D-16, 5.2D-16, 1.1D-16, r^2= 2.5D-01 + 33 1.056507 1 Xe dzz 31 -0.628164 1 Xe dyy + 28 -0.428343 1 Xe dxx 27 -0.420696 1 Xe dzz + 32 0.325559 1 Xe dyz 25 0.250132 1 Xe dyy + 22 0.170564 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.367315D+00 + MO Center= -1.6D-16, 2.6D-16, 3.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.837180 1 Xe dxy 23 -0.731556 1 Xe dxy - 32 -0.312077 1 Xe dyz - - Vector 21 Occ=2.000000D+00 E=-2.367315D+00 - MO Center= -6.8D-16, -3.8D-16, 1.8D-15, r^2= 2.5D-01 + 28 0.979415 1 Xe dxx 31 -0.867103 1 Xe dyy + 22 -0.389998 1 Xe dxx 25 0.345276 1 Xe dyy + 29 0.215380 1 Xe dxy + + Vector 21 Occ=1.000000D+00 E=-2.367315D+00 + MO Center= 6.7D-17, 5.4D-16, -3.4D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.986617 1 Xe dxx 33 -0.830958 1 Xe dzz - 22 -0.392866 1 Xe dxx 32 0.346567 1 Xe dyz - 27 0.330883 1 Xe dzz 31 -0.155659 1 Xe dyy - - Vector 22 Occ=2.000000D+00 E=-2.367315D+00 - MO Center= -1.8D-16, 5.2D-16, 4.5D-17, r^2= 2.5D-01 + 29 1.624631 1 Xe dxy 32 0.877893 1 Xe dyz + 23 -0.646920 1 Xe dxy 26 -0.349573 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.367315D+00 + MO Center= 1.7D-16, 8.2D-16, -1.8D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.729604 1 Xe dyz 26 -0.688720 1 Xe dyz - 30 -0.554466 1 Xe dxz 29 0.321041 1 Xe dxy - 24 0.220786 1 Xe dxz 28 -0.173854 1 Xe dxx - - Vector 23 Occ=2.000000D+00 E=-2.367315D+00 - MO Center= 4.0D-16, 1.1D-16, -1.9D-16, r^2= 2.5D-01 + 32 1.498837 1 Xe dyz 29 -0.882589 1 Xe dxy + 30 0.621300 1 Xe dxz 26 -0.596830 1 Xe dyz + 23 0.351443 1 Xe dxy 24 -0.247399 1 Xe dxz + 33 -0.151199 1 Xe dzz + + Vector 23 Occ=1.000000D+00 E=-2.367315D+00 + MO Center= -1.8D-15, 6.7D-16, 4.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.783080 1 Xe dxz 24 -0.710014 1 Xe dxz - 32 0.535976 1 Xe dyz 26 -0.213423 1 Xe dyz - - Vector 24 Occ=2.000000D+00 E=-6.677421D-01 - MO Center= 1.5D-15, 1.5D-15, -1.5D-15, r^2= 1.2D+00 + 30 1.758777 1 Xe dxz 24 -0.700337 1 Xe dxz + 32 -0.608819 1 Xe dyz 26 0.242429 1 Xe dyz + 29 0.177609 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-6.677421D-01 + MO Center= 7.3D-15, -1.2D-14, -2.5D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.692806 1 Xe s 4 0.620823 1 Xe s 6 -0.401112 1 Xe s 3 -0.280054 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.105804D-01 - MO Center= -1.4D-15, -3.2D-16, -7.6D-15, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.105804D-01 + MO Center= -7.7D-16, -5.5D-15, -2.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.939463 1 Xe px 13 0.552830 1 Xe px - 10 0.248110 1 Xe px 19 0.235012 1 Xe px - - Vector 26 Occ=2.000000D+00 E=-3.105804D-01 - MO Center= -1.5D-16, -7.3D-16, 5.1D-15, r^2= 1.7D+00 + 17 0.619431 1 Xe py 16 0.597634 1 Xe px + 18 0.385554 1 Xe pz 14 0.364506 1 Xe py + 13 0.351679 1 Xe px 15 0.226880 1 Xe pz + 11 0.163590 1 Xe py 10 0.157834 1 Xe px + 20 0.154954 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.105804D-01 + MO Center= 1.2D-14, -1.6D-14, 1.0D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.941389 1 Xe pz 15 0.553963 1 Xe pz - 12 0.248618 1 Xe pz 21 0.235494 1 Xe pz - - Vector 27 Occ=2.000000D+00 E=-3.105804D-01 - MO Center= -1.1D-15, 8.6D-16, 2.3D-15, r^2= 1.7D+00 + 17 0.698808 1 Xe py 18 -0.477297 1 Xe pz + 16 -0.416374 1 Xe px 14 0.411216 1 Xe py + 15 -0.280867 1 Xe pz 13 -0.245017 1 Xe px + 11 0.184553 1 Xe py 20 0.174811 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.105804D-01 + MO Center= 2.6D-15, -6.4D-15, -2.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.937803 1 Xe py 14 0.551853 1 Xe py - 11 0.247671 1 Xe py 20 0.234597 1 Xe py - + 18 0.716273 1 Xe pz 16 -0.599148 1 Xe px + 15 0.421493 1 Xe pz 13 -0.352571 1 Xe px + 12 0.189166 1 Xe pz 21 0.179180 1 Xe pz + 10 -0.158234 1 Xe px + Vector 28 Occ=0.000000D+00 E= 1.459284D-01 - MO Center= -5.2D-15, 3.5D-15, -2.2D-15, r^2= 4.2D+00 + MO Center= 4.8D-14, -9.9D-14, -2.4D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.967172 1 Xe s 5 1.731427 1 Xe s @@ -39078,79 +68999,80 @@ set dft:direct F 39 -1.238401 1 Xe dzz 4 0.751604 1 Xe s 28 0.674440 1 Xe dxx 31 0.674440 1 Xe dyy 33 0.674440 1 Xe dzz 3 -0.385346 1 Xe s - - Vector 29 Occ=0.000000D+00 E= 1.831085D-01 - MO Center= -2.5D-14, 5.5D-14, 3.7D-14, r^2= 5.0D+00 + + Vector 29 Occ=0.000000D+00 E= 1.831086D-01 + MO Center= -6.4D-15, -1.9D-15, -1.6D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.020093 1 Xe px 16 -0.925951 1 Xe px - 21 -0.790886 1 Xe pz 18 0.717898 1 Xe pz - 13 -0.370251 1 Xe px 20 -0.357602 1 Xe py - 17 0.324600 1 Xe py 15 0.287058 1 Xe pz - 10 -0.157565 1 Xe px - - Vector 30 Occ=0.000000D+00 E= 1.831085D-01 - MO Center= -2.3D-14, -3.7D-15, -2.7D-15, r^2= 5.0D+00 + 21 1.052465 1 Xe pz 18 -0.955336 1 Xe pz + 19 0.821747 1 Xe px 16 -0.745910 1 Xe px + 15 -0.382001 1 Xe pz 13 -0.298259 1 Xe px + 12 -0.162566 1 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.831086D-01 + MO Center= -4.7D-14, -4.0D-16, 3.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.053155 1 Xe py 17 -0.955962 1 Xe py - 21 -0.790786 1 Xe pz 18 0.717807 1 Xe pz - 14 -0.382251 1 Xe py 15 0.287022 1 Xe pz - 19 -0.243910 1 Xe px 16 0.221401 1 Xe px - 11 -0.162672 1 Xe py - - Vector 31 Occ=0.000000D+00 E= 1.831085D-01 - MO Center= 1.1D-13, 8.0D-14, 4.8D-15, r^2= 5.0D+00 + 19 1.054108 1 Xe px 16 -0.956827 1 Xe px + 21 -0.825850 1 Xe pz 18 0.749634 1 Xe pz + 13 -0.382597 1 Xe px 15 0.299749 1 Xe pz + 10 -0.162819 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.831086D-01 + MO Center= -8.0D-15, 1.3D-13, -1.1D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.833000 1 Xe px 16 -0.756124 1 Xe px - 20 0.746295 1 Xe py 21 0.736971 1 Xe pz - 17 -0.677421 1 Xe py 18 -0.668958 1 Xe pz - 13 -0.302344 1 Xe px 14 -0.270874 1 Xe py - 15 -0.267490 1 Xe pz - + 20 1.334972 1 Xe py 17 -1.211771 1 Xe py + 14 -0.484539 1 Xe py 11 -0.206202 1 Xe py + Vector 32 Occ=0.000000D+00 E= 2.569719D-01 - MO Center= -1.7D-14, 1.3D-16, 4.5D-15, r^2= 1.9D+00 + MO Center= -1.8D-15, 5.3D-17, -1.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.048049 1 Xe dxx 39 -0.546137 1 Xe dzz - 37 -0.501912 1 Xe dyy 28 0.349552 1 Xe dxx - 33 -0.182151 1 Xe dzz 31 -0.167401 1 Xe dyy - + 36 1.235533 1 Xe dxz 35 -1.093484 1 Xe dxy + 38 0.761292 1 Xe dyz 30 0.412083 1 Xe dxz + 29 -0.364706 1 Xe dxy 32 0.253911 1 Xe dyz + Vector 33 Occ=0.000000D+00 E= 2.569719D-01 - MO Center= 4.9D-16, 1.4D-16, 2.6D-15, r^2= 1.9D+00 + MO Center= 5.5D-15, -4.4D-15, 1.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.906770 1 Xe dyy 39 -0.873102 1 Xe dzz - 35 -0.353548 1 Xe dxy 31 0.302432 1 Xe dyy - 33 -0.291203 1 Xe dzz - + 34 0.964373 1 Xe dxx 37 -0.613326 1 Xe dyy + 38 0.583275 1 Xe dyz 39 -0.351047 1 Xe dzz + 28 0.321644 1 Xe dxx 36 -0.266200 1 Xe dxz + 31 -0.204561 1 Xe dyy 32 0.194538 1 Xe dyz + 35 0.186564 1 Xe dxy + Vector 34 Occ=0.000000D+00 E= 2.569719D-01 - MO Center= -7.5D-16, 1.3D-15, 5.8D-15, r^2= 1.9D+00 + MO Center= -4.3D-15, 8.5D-15, 8.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.772955 1 Xe dyz 32 0.591328 1 Xe dyz - 35 -0.340717 1 Xe dxy 26 -0.209054 1 Xe dyz - 36 0.191490 1 Xe dxz - + 39 0.966968 1 Xe dzz 37 -0.709607 1 Xe dyy + 38 0.397472 1 Xe dyz 36 -0.352896 1 Xe dxz + 33 0.322510 1 Xe dzz 34 -0.257361 1 Xe dxx + 31 -0.236673 1 Xe dyy + Vector 35 Occ=0.000000D+00 E= 2.569719D-01 - MO Center= 2.8D-15, -5.7D-14, 4.8D-14, r^2= 1.9D+00 + MO Center= -2.0D-15, 1.0D-14, 7.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.340457 1 Xe dxy 36 -1.144854 1 Xe dxz - 29 0.447078 1 Xe dxy 38 0.391175 1 Xe dyz - 30 -0.381839 1 Xe dxz 23 -0.158057 1 Xe dxy - + 38 1.365826 1 Xe dyz 36 -0.871638 1 Xe dxz + 37 0.469542 1 Xe dyy 32 0.455539 1 Xe dyz + 34 -0.292505 1 Xe dxx 30 -0.290715 1 Xe dxz + 39 -0.177037 1 Xe dzz 26 -0.161048 1 Xe dyz + 31 0.156605 1 Xe dyy + Vector 36 Occ=0.000000D+00 E= 2.569719D-01 - MO Center= -3.7D-14, -8.4D-14, -9.5D-14, r^2= 1.9D+00 + MO Center= -3.7D-15, 2.5D-15, 3.1D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.396137 1 Xe dxz 35 1.123035 1 Xe dxy - 30 0.465649 1 Xe dxz 29 0.374562 1 Xe dxy - 24 -0.164622 1 Xe dxz 39 -0.158084 1 Xe dzz - - Vector 37 Occ=0.000000D+00 E= 1.130198D+00 - MO Center= 4.4D-16, 3.9D-15, 4.7D-16, r^2= 2.8D+00 + 35 1.434181 1 Xe dxy 36 0.907205 1 Xe dxz + 38 0.601229 1 Xe dyz 29 0.478338 1 Xe dxy + 30 0.302577 1 Xe dxz 32 0.200526 1 Xe dyz + 23 -0.169108 1 Xe dxy + + Vector 37 Occ=0.000000D+00 E= 1.130197D+00 + MO Center= 2.2D-16, -2.6D-15, -6.7D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.797486 1 Xe s 34 -2.733092 1 Xe dxx @@ -39158,23 +69080,341 @@ set dft:direct F 28 1.469840 1 Xe dxx 31 1.469840 1 Xe dyy 33 1.469840 1 Xe dzz 5 -1.334474 1 Xe s 4 1.191218 1 Xe s 2 -0.153879 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.186981D+00 + MO Center= 2.3D-16, 9.4D-17, 8.2D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.846996 1 Xe px 14 0.697726 1 Xe py + 10 0.518812 1 Xe px 15 0.469614 1 Xe pz + 11 0.427379 1 Xe py 12 0.287654 1 Xe pz + 7 -0.151863 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.186981D+00 + MO Center= -5.5D-16, 6.9D-16, 1.4D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.953525 1 Xe py 11 0.584064 1 Xe py + 15 -0.515807 1 Xe pz 13 -0.499493 1 Xe px + 12 -0.315948 1 Xe pz 10 -0.305956 1 Xe px + 8 -0.170963 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.367315D+00 + MO Center= 5.8D-17, 1.5D-16, 2.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.943409 1 Xe dzz 31 0.914204 1 Xe dyy + 27 0.375661 1 Xe dzz 25 -0.364032 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.367315D+00 + MO Center= -1.4D-16, 2.2D-16, -2.1D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.540691 1 Xe dxy 30 -0.795151 1 Xe dxz + 32 0.668557 1 Xe dyz 23 -0.613496 1 Xe dxy + 24 0.316625 1 Xe dxz 26 -0.266216 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.367315D+00 + MO Center= 1.2D-17, 2.2D-16, -5.4D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.059773 1 Xe dyz 29 -0.878910 1 Xe dxy + 30 -0.873386 1 Xe dxz 28 0.528090 1 Xe dxx + 26 -0.421997 1 Xe dyz 23 0.349978 1 Xe dxy + 24 0.347778 1 Xe dxz 31 -0.304646 1 Xe dyy + 33 -0.223443 1 Xe dzz 22 -0.210283 1 Xe dxx + + Vector 22 Occ=1.000000D+00 E=-2.367315D+00 + MO Center= -1.1D-16, 4.9D-17, -3.6D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.438754 1 Xe dxz 32 0.907948 1 Xe dyz + 24 -0.572905 1 Xe dxz 28 0.393516 1 Xe dxx + 29 0.376827 1 Xe dxy 26 -0.361541 1 Xe dyz + 31 -0.209870 1 Xe dyy 33 -0.183647 1 Xe dzz + 22 -0.156696 1 Xe dxx 23 -0.150051 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.367315D+00 + MO Center= 1.6D-15, -3.8D-16, -8.7D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.044433 1 Xe dyz 28 -0.854927 1 Xe dxx + 29 -0.439431 1 Xe dxy 31 0.433144 1 Xe dyy + 33 0.421783 1 Xe dzz 26 -0.415888 1 Xe dyz + 22 0.340428 1 Xe dxx 23 0.174979 1 Xe dxy + 25 -0.172476 1 Xe dyy 27 -0.167952 1 Xe dzz + + Vector 24 Occ=1.000000D+00 E=-6.677421D-01 + MO Center= 7.7D-15, -9.8D-15, -2.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.692806 1 Xe s 4 0.620823 1 Xe s + 6 -0.401112 1 Xe s 3 -0.280054 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.105804D-01 + MO Center= 5.6D-15, -3.5D-15, -2.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.670760 1 Xe py 18 -0.663018 1 Xe pz + 14 0.394711 1 Xe py 15 -0.390155 1 Xe pz + 11 0.177146 1 Xe py 12 -0.175101 1 Xe pz + 20 0.167794 1 Xe py 21 -0.165858 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.105804D-01 + MO Center= -6.2D-16, 8.7D-16, 4.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.592864 1 Xe pz 17 0.585304 1 Xe py + 16 -0.442089 1 Xe px 15 0.348873 1 Xe pz + 14 0.344424 1 Xe py 13 -0.260149 1 Xe px + 12 0.156574 1 Xe pz 11 0.154577 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.105804D-01 + MO Center= -3.1D-15, -3.8D-15, -3.1D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.833108 1 Xe px 13 0.490245 1 Xe px + 18 0.313738 1 Xe pz 17 0.311468 1 Xe py + 10 0.220022 1 Xe px 19 0.208407 1 Xe px + 15 0.184620 1 Xe pz 14 0.183284 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.459284D-01 + MO Center= 9.4D-14, 3.1D-14, 1.5D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.967172 1 Xe s 5 1.731427 1 Xe s + 34 -1.238401 1 Xe dxx 37 -1.238401 1 Xe dyy + 39 -1.238401 1 Xe dzz 4 0.751604 1 Xe s + 28 0.674440 1 Xe dxx 31 0.674440 1 Xe dyy + 33 0.674440 1 Xe dzz 3 -0.385346 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.831086D-01 + MO Center= -7.6D-16, -1.6D-14, -3.0D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.332634 1 Xe py 17 -1.209648 1 Xe py + 14 -0.483690 1 Xe py 11 -0.205841 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 1.831086D-01 + MO Center= -7.3D-14, 1.6D-15, -3.9D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.191128 1 Xe px 16 -1.081202 1 Xe px + 21 0.607644 1 Xe pz 18 -0.551566 1 Xe pz + 13 -0.432329 1 Xe px 15 -0.220549 1 Xe pz + 10 -0.183984 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.831086D-01 + MO Center= -1.8D-14, -1.1D-15, 3.0D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.191949 1 Xe pz 18 -1.081947 1 Xe pz + 19 -0.600935 1 Xe px 16 0.545476 1 Xe px + 15 -0.432627 1 Xe pz 13 0.218114 1 Xe px + 12 -0.184110 1 Xe pz + + Vector 32 Occ=0.000000D+00 E= 2.569719D-01 + MO Center= -2.4D-15, 1.4D-16, 2.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.036904 1 Xe dzz 34 -0.655871 1 Xe dxx + 37 -0.381034 1 Xe dyy 33 0.345835 1 Xe dzz + 28 -0.218750 1 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 2.569719D-01 + MO Center= -8.3D-15, -8.5D-15, -1.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.973702 1 Xe dyy 34 -0.816724 1 Xe dxx + 31 0.324755 1 Xe dyy 28 -0.272399 1 Xe dxx + 39 -0.156978 1 Xe dzz + + Vector 34 Occ=0.000000D+00 E= 2.569719D-01 + MO Center= -1.6D-15, 5.0D-16, 4.1D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.583322 1 Xe dxy 36 -0.835918 1 Xe dxz + 29 0.528080 1 Xe dxy 38 0.285364 1 Xe dyz + 30 -0.278801 1 Xe dxz 23 -0.186694 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 2.569719D-01 + MO Center= -3.3D-16, -2.3D-15, -4.6D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.619596 1 Xe dyz 36 0.808131 1 Xe dxz + 32 0.540178 1 Xe dyz 30 0.269533 1 Xe dxz + 26 -0.190971 1 Xe dyz + + Vector 36 Occ=0.000000D+00 E= 2.569719D-01 + MO Center= -1.6D-15, 1.8D-15, 2.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.391007 1 Xe dxz 35 0.877660 1 Xe dxy + 38 -0.772729 1 Xe dyz 30 0.463938 1 Xe dxz + 29 0.292723 1 Xe dxy 32 -0.257726 1 Xe dyz + 24 -0.164017 1 Xe dxz + + Vector 37 Occ=0.000000D+00 E= 1.130197D+00 + MO Center= 1.9D-16, 8.9D-15, 1.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.797486 1 Xe s 34 -2.733092 1 Xe dxx + 37 -2.733092 1 Xe dyy 39 -2.733092 1 Xe dzz + 28 1.469840 1 Xe dxx 31 1.469840 1 Xe dyy + 33 1.469840 1 Xe dzz 5 -1.334474 1 Xe s + 4 1.191218 1 Xe s 2 -0.153879 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 13.1s wall: 13.1s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 7 8 13 + overlap 1.000 1.000 0.836 0.785 0.895 1.000 0.902 0.928 0.922 0.602 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 10 14 12 15 18 16 16 19 23 + overlap 0.796 0.731 0.934 0.927 1.000 0.726 0.649 0.724 0.891 0.773 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 22 21 24 27 25 26 28 30 31 + overlap 0.835 0.598 0.685 1.000 0.913 0.883 0.862 1.000 0.907 0.904 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 34 33 32 36 36 37 38 39 + overlap 0.995 0.769 0.797 0.868 0.692 0.624 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.53E-4 2.54E-4 2.55E-4 5.10E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.14 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.93 0.93 0.93 0.93 0.93 0.93 0.19 0.0 0.0 0.0 +dft:xcrho 35 51 65 0.13 0.14 0.14 0.13 0.14 0.14 2.18E-3 0.0 0.0 0.0 +dft:tabcd 35 51 65 0.18 0.19 0.19 0.19 0.19 0.20 3.05E-3 0.0 0.0 0.0 +dft:ebf 35 51 65 4.50E-2 4.77E-2 5.10E-2 4.83E-2 4.95E-2 5.06E-2 7.78E-4 0.0 0.0 0.0 +dft:excf 35 51 65 3.90E-2 4.20E-2 4.60E-2 3.84E-2 4.07E-2 4.32E-2 6.65E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 2.77E-3 2.78E-3 2.78E-3 2.53E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.17E-5 4.32E-5 4.67E-5 9.35E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 1.61E-3 1.61E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 5.10E-3 5.10E-3 5.10E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.93 0.93 0.93 0.93 0.93 0.93 0.19 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.00E-3 4.00E-3 4.80E-3 4.89E-3 4.91E-3 6.47E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.75E-3 1.30E-2 1.26E-2 1.26E-2 1.26E-2 1.26E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.30D+02 + with a timing overhead of 1.65D-04s + + + Task times cpu: 1.2s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.250000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F T T F 0.000000 -0.250000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F T 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -39193,19 +69433,23 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 1.000 + CAM-PBE96 Exchange Functional -0.250 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.33 Short-Range HF : T - + Grid Information ---------------- Grid used for XC integration: medium @@ -39217,7 +69461,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -39232,7 +69476,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -39241,25 +69485,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.25000000 Hartree-Fock Exchange - 1.00000000 HSE (J Heyd, GE Scuseria, M Ernzerhof, J.Chem.Phys. 118, 8207 (2003) doi:10.1063/1.2204597) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.33 - Short-Range HF : T - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -39268,140 +69499,142 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 146.3 + Time prior to 1st pass: 146.3 - Time after variat. SCF: 1710.5 - Time prior to 1st pass: 1710.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12774765 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.6865662600 -7.23D+03 1.30D-02 2.12D+00 1712.4 - d= 0,ls=0.0,diis 2 -7233.6903165829 -3.75D-03 4.28D-03 2.07D-03 1714.3 - d= 0,ls=0.0,diis 3 -7233.6904967151 -1.80D-04 1.77D-03 1.09D-03 1716.4 - d= 0,ls=0.0,diis 4 -7233.6906665424 -1.70D-04 3.81D-05 3.02D-07 1718.3 - d= 0,ls=0.0,diis 5 -7233.6906666078 -6.54D-08 3.24D-06 2.43D-09 1720.2 + d= 0,ls=0.0,diis 1 -7233.6865656457 -7.23D+03 6.48D-03 5.31D-01 146.6 + 6.48D-03 5.31D-01 + d= 0,ls=0.0,diis 2 -7233.6903159801 -3.75D-03 2.14D-03 5.18D-04 146.8 + 2.14D-03 5.18D-04 + d= 0,ls=0.0,diis 3 -7233.6904967390 -1.81D-04 8.83D-04 2.73D-04 147.1 + 8.83D-04 2.73D-04 + d= 0,ls=0.0,diis 4 -7233.6906665434 -1.70D-04 1.90D-05 7.54D-08 147.4 + 1.90D-05 7.54D-08 + d= 0,ls=0.0,diis 5 -7233.6906666086 -6.52D-08 1.61D-06 6.02D-10 147.7 + 1.61D-06 6.02D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -7233.690666607804 - One electron energy = -9931.704391157566 - Coulomb energy = 2879.311011237585 - Exchange-Corr. energy = -181.297286687824 + Total DFT energy = -7233.690666608641 + One electron energy = -9931.704385103209 + Coulomb energy = 2879.311005008796 + Exchange-Corr. energy = -181.297286514228 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000035039 - Total iterative time = 9.8s + Total iterative time = 1.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.286699D+00 - MO Center= 6.7D-17, 2.5D-16, 2.0D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.286699D+00 + MO Center= 2.3D-16, -5.3D-16, 4.5D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.875481 1 Xe py 15 -0.719457 1 Xe pz - 11 0.538361 1 Xe py 12 -0.442417 1 Xe pz - 13 0.361650 1 Xe px 10 0.222390 1 Xe px - 8 -0.157881 1 Xe py - - Vector 18 Occ=2.000000D+00 E=-5.286699D+00 - MO Center= 6.5D-17, 3.6D-17, -2.0D-17, r^2= 1.9D-01 + 15 1.066813 1 Xe pz 12 0.656016 1 Xe pz + 13 0.470503 1 Xe px 10 0.289327 1 Xe px + 14 0.235403 1 Xe py 9 -0.192385 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.286699D+00 + MO Center= 3.0D-16, -9.5D-17, -4.0D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.132978 1 Xe px 10 0.696703 1 Xe px - 14 -0.265269 1 Xe py 15 0.246719 1 Xe pz - 7 -0.204317 1 Xe px 11 -0.163122 1 Xe py - 12 0.151715 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.384861D+00 - MO Center= 1.5D-16, 4.1D-17, 6.7D-17, r^2= 2.5D-01 + 13 1.081510 1 Xe px 10 0.665054 1 Xe px + 15 -0.491064 1 Xe pz 12 -0.301970 1 Xe pz + 7 -0.195036 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.384861D+00 + MO Center= 2.2D-17, 1.5D-16, 3.0D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.828980 1 Xe dxz 24 -0.731957 1 Xe dxz - 32 0.336957 1 Xe dyz - - Vector 20 Occ=2.000000D+00 E=-2.384861D+00 - MO Center= -8.9D-17, 1.3D-16, 2.8D-16, r^2= 2.5D-01 + 28 1.077498 1 Xe dxx 33 -0.555382 1 Xe dzz + 31 -0.522116 1 Xe dyy 22 -0.431214 1 Xe dxx + 27 0.222264 1 Xe dzz 25 0.208951 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.384861D+00 + MO Center= -1.8D-17, 5.5D-17, 6.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.776669 1 Xe dyz 26 -0.711022 1 Xe dyz - 29 -0.486556 1 Xe dxy 30 -0.302842 1 Xe dxz - 23 0.194719 1 Xe dxy - - Vector 21 Occ=2.000000D+00 E=-2.384861D+00 - MO Center= 2.8D-17, -8.4D-17, 5.1D-18, r^2= 2.5D-01 + 31 0.907492 1 Xe dyy 33 -0.883855 1 Xe dzz + 32 -0.477114 1 Xe dyz 25 -0.363178 1 Xe dyy + 27 0.353718 1 Xe dzz 29 -0.192705 1 Xe dxy + 26 0.190941 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.384861D+00 + MO Center= 1.2D-16, 1.6D-16, 7.4D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.989972 1 Xe dxx 31 -0.831484 1 Xe dyy - 22 -0.396186 1 Xe dxx 25 0.332759 1 Xe dyy - 29 0.277892 1 Xe dxy 33 -0.158488 1 Xe dzz - - Vector 22 Occ=2.000000D+00 E=-2.384861D+00 - MO Center= 1.3D-16, 3.9D-17, -1.7D-16, r^2= 2.5D-01 + 29 1.412396 1 Xe dxy 32 1.130340 1 Xe dyz + 23 -0.565240 1 Xe dxy 26 -0.452362 1 Xe dyz + 33 -0.228874 1 Xe dzz 31 0.218232 1 Xe dyy + + Vector 22 Occ=1.000000D+00 E=-2.384861D+00 + MO Center= -1.3D-16, 4.6D-17, 4.5D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.036383 1 Xe dzz 31 -0.614156 1 Xe dyy - 29 0.449745 1 Xe dxy 28 -0.422227 1 Xe dxx - 27 -0.414760 1 Xe dzz 25 0.245785 1 Xe dyy - 23 -0.179988 1 Xe dxy 22 0.168975 1 Xe dxx - - Vector 23 Occ=2.000000D+00 E=-2.384861D+00 - MO Center= -1.8D-16, -4.8D-16, -7.3D-17, r^2= 2.5D-01 + 32 1.386063 1 Xe dyz 29 -1.163651 1 Xe dxy + 26 -0.554702 1 Xe dyz 23 0.465693 1 Xe dxy + 30 -0.373627 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.384861D+00 + MO Center= -2.5D-16, -2.1D-17, -7.4D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.720374 1 Xe dxy 23 -0.688493 1 Xe dxy - 32 0.453599 1 Xe dyz 31 0.295677 1 Xe dyy - 33 -0.246344 1 Xe dzz 26 -0.181530 1 Xe dyz - - Vector 24 Occ=2.000000D+00 E=-6.991442D-01 - MO Center= 6.0D-16, -2.3D-15, 5.2D-17, r^2= 1.2D+00 + 30 1.822909 1 Xe dxz 24 -0.729527 1 Xe dxz + 29 -0.315178 1 Xe dxy 32 0.240358 1 Xe dyz + + Vector 24 Occ=1.000000D+00 E=-6.991442D-01 + MO Center= -2.5D-16, -6.9D-16, 1.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.705531 1 Xe s 4 0.601376 1 Xe s 6 -0.421196 1 Xe s 3 -0.286108 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.175200D-01 - MO Center= -1.3D-15, 3.0D-16, 3.1D-16, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.175199D-01 + MO Center= 9.9D-17, 2.2D-15, -5.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.666529 1 Xe py 18 -0.570801 1 Xe pz - 14 0.396342 1 Xe py 15 -0.339419 1 Xe pz - 16 0.339447 1 Xe px 13 0.201847 1 Xe px - 11 0.178857 1 Xe py 20 0.168897 1 Xe py - 12 -0.153170 1 Xe pz - - Vector 26 Occ=2.000000D+00 E=-3.175200D-01 - MO Center= -1.7D-16, -1.7D-16, 1.2D-15, r^2= 1.7D+00 + 17 0.815972 1 Xe py 14 0.485206 1 Xe py + 18 -0.468496 1 Xe pz 15 -0.278585 1 Xe pz + 11 0.218959 1 Xe py 20 0.206765 1 Xe py + + Vector 26 Occ=1.000000D+00 E=-3.175199D-01 + MO Center= 1.2D-15, -3.1D-16, -1.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.649484 1 Xe pz 16 0.640809 1 Xe px - 15 0.386207 1 Xe pz 13 0.381048 1 Xe px - 17 0.229856 1 Xe py 12 0.174283 1 Xe pz - 10 0.171956 1 Xe px 21 0.164577 1 Xe pz - 19 0.162379 1 Xe px - - Vector 27 Occ=2.000000D+00 E=-3.175200D-01 - MO Center= 1.1D-15, -1.3D-15, -2.6D-16, r^2= 1.7D+00 + 18 0.774707 1 Xe pz 15 0.460669 1 Xe pz + 17 0.444709 1 Xe py 16 -0.295570 1 Xe px + 14 0.264440 1 Xe py 12 0.207886 1 Xe pz + 21 0.196309 1 Xe pz 13 -0.175757 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.175199D-01 + MO Center= 2.4D-15, 9.8D-16, 6.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.623061 1 Xe py 16 0.599532 1 Xe px - 14 -0.370494 1 Xe py 18 -0.371020 1 Xe pz - 13 0.356504 1 Xe px 15 -0.220622 1 Xe pz - 11 -0.167193 1 Xe py 10 0.160879 1 Xe px - 20 -0.157882 1 Xe py 19 0.151920 1 Xe px - + 16 0.893273 1 Xe px 13 0.531172 1 Xe px + 18 0.256201 1 Xe pz 10 0.239702 1 Xe px + 19 0.226353 1 Xe px 15 0.152347 1 Xe pz + Vector 28 Occ=0.000000D+00 E= 1.549495D-01 - MO Center= 3.1D-14, -1.4D-14, 3.7D-14, r^2= 4.2D+00 + MO Center= -4.2D-13, -3.8D-13, -2.1D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.943759 1 Xe s 5 1.747841 1 Xe s @@ -39409,79 +69642,77 @@ set dft:direct F 39 -1.225863 1 Xe dzz 4 0.717835 1 Xe s 28 0.652674 1 Xe dxx 31 0.652674 1 Xe dyy 33 0.652674 1 Xe dzz 3 -0.387354 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 1.943153D-01 - MO Center= -5.8D-15, 2.7D-14, -5.0D-15, r^2= 5.0D+00 + MO Center= -5.1D-15, -2.2D-15, 4.1D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.259925 1 Xe px 16 1.145706 1 Xe px - 13 0.461926 1 Xe px 21 0.437643 1 Xe pz - 18 -0.397969 1 Xe pz 10 0.197616 1 Xe px - 15 -0.160453 1 Xe pz - + 21 -1.281286 1 Xe pz 18 1.165130 1 Xe pz + 15 0.469758 1 Xe pz 19 0.334873 1 Xe px + 16 -0.304515 1 Xe px 12 0.200966 1 Xe pz + 20 0.197434 1 Xe py 17 -0.179536 1 Xe py + Vector 30 Occ=0.000000D+00 E= 1.943153D-01 - MO Center= 3.2D-15, 2.8D-15, 4.1D-15, r^2= 5.0D+00 + MO Center= 2.4D-14, -2.4D-14, 1.0D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.268216 1 Xe py 17 1.153245 1 Xe py - 14 0.464966 1 Xe py 21 -0.354912 1 Xe pz - 18 0.322738 1 Xe pz 19 -0.241825 1 Xe px - 16 0.219902 1 Xe px 11 0.198916 1 Xe py - + 19 -0.944038 1 Xe px 20 0.944114 1 Xe py + 16 0.858456 1 Xe px 17 -0.858525 1 Xe py + 13 0.346113 1 Xe px 14 -0.346141 1 Xe py + Vector 31 Occ=0.000000D+00 E= 1.943153D-01 - MO Center= 1.1D-15, 5.3D-15, -5.1D-14, r^2= 5.0D+00 + MO Center= 4.0D-13, 4.2D-13, 1.6D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.214627 1 Xe pz 18 1.104514 1 Xe pz - 15 0.445318 1 Xe pz 20 0.413004 1 Xe py - 19 -0.383304 1 Xe px 17 -0.375563 1 Xe py - 16 0.348555 1 Xe px 12 0.190511 1 Xe pz - 14 -0.151420 1 Xe py - + 20 0.928698 1 Xe py 19 0.888518 1 Xe px + 17 -0.844506 1 Xe py 16 -0.807969 1 Xe px + 21 0.375324 1 Xe pz 14 -0.340489 1 Xe py + 18 -0.341299 1 Xe pz 13 -0.325757 1 Xe px + Vector 32 Occ=0.000000D+00 E= 2.786536D-01 - MO Center= -1.3D-14, -1.9D-14, 9.0D-15, r^2= 1.9D+00 + MO Center= -2.5D-15, -3.6D-15, 2.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.592273 1 Xe dxy 38 0.620762 1 Xe dyz - 36 -0.594218 1 Xe dxz 29 0.542448 1 Xe dxy - 32 0.211478 1 Xe dyz 30 -0.202435 1 Xe dxz - 23 -0.193076 1 Xe dxy - + 36 1.455203 1 Xe dxz 35 0.819928 1 Xe dxy + 38 0.717141 1 Xe dyz 30 0.495752 1 Xe dxz + 29 0.279329 1 Xe dxy 32 0.244312 1 Xe dyz + 24 -0.176455 1 Xe dxz + Vector 33 Occ=0.000000D+00 E= 2.786536D-01 - MO Center= -8.2D-16, -5.0D-16, -5.5D-16, r^2= 1.9D+00 + MO Center= -4.6D-15, -6.1D-15, 3.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.694087 1 Xe dxz 30 0.577134 1 Xe dxz - 35 0.579220 1 Xe dxy 24 -0.205422 1 Xe dxz - 29 0.197326 1 Xe dxy 38 0.172237 1 Xe dyz - 37 -0.151010 1 Xe dyy - + 35 1.524855 1 Xe dxy 38 -0.897390 1 Xe dyz + 29 0.519480 1 Xe dxy 36 -0.416917 1 Xe dxz + 32 -0.305719 1 Xe dyz 23 -0.184901 1 Xe dxy + Vector 34 Occ=0.000000D+00 E= 2.786536D-01 - MO Center= -3.4D-15, -3.2D-15, -1.9D-16, r^2= 1.9D+00 + MO Center= -8.1D-17, 7.9D-17, 1.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.017519 1 Xe dyy 34 -0.677589 1 Xe dxx - 31 0.346644 1 Xe dyy 39 -0.339930 1 Xe dzz - 36 0.281525 1 Xe dxz 28 -0.230838 1 Xe dxx - + 38 1.408790 1 Xe dyz 36 -1.006375 1 Xe dxz + 35 0.553928 1 Xe dxy 32 0.479940 1 Xe dyz + 30 -0.342847 1 Xe dxz 29 0.188710 1 Xe dxy + 26 -0.170827 1 Xe dyz + Vector 35 Occ=0.000000D+00 E= 2.786536D-01 - MO Center= 1.2D-15, 6.0D-15, -3.1D-15, r^2= 1.9D+00 + MO Center= 8.2D-17, -1.2D-15, 1.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.695816 1 Xe dyz 35 -0.647240 1 Xe dxy - 32 0.577722 1 Xe dyz 29 -0.220499 1 Xe dxy - 26 -0.205631 1 Xe dyz - + 39 1.007481 1 Xe dzz 37 -0.758306 1 Xe dyy + 33 0.343224 1 Xe dzz 31 -0.258336 1 Xe dyy + 34 -0.249175 1 Xe dxx + Vector 36 Occ=0.000000D+00 E= 2.786536D-01 - MO Center= -1.1D-14, 5.4D-17, 8.1D-15, r^2= 1.9D+00 + MO Center= 2.7D-15, -1.8D-15, -3.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.988327 1 Xe dzz 34 -0.790036 1 Xe dxx - 33 0.336698 1 Xe dzz 28 -0.269146 1 Xe dxx - 37 -0.198291 1 Xe dyy - + 34 1.019476 1 Xe dxx 37 -0.725513 1 Xe dyy + 28 0.347310 1 Xe dxx 39 -0.293964 1 Xe dzz + 31 -0.247164 1 Xe dyy + Vector 37 Occ=0.000000D+00 E= 1.146835D+00 - MO Center= 8.9D-17, -1.4D-16, -9.8D-17, r^2= 2.8D+00 + MO Center= 1.6D-15, 1.6D-15, 4.5D-18, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.839503 1 Xe s 34 -2.755973 1 Xe dxx @@ -39489,23 +69720,339 @@ set dft:direct F 28 1.538635 1 Xe dxx 31 1.538635 1 Xe dyy 33 1.538635 1 Xe dzz 5 -1.376830 1 Xe s 4 1.313721 1 Xe s 2 -0.152574 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.286699D+00 + MO Center= 4.4D-17, 2.4D-16, 3.3D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.973798 1 Xe py 13 -0.633572 1 Xe px + 11 0.598819 1 Xe py 10 -0.389603 1 Xe px + 15 0.255306 1 Xe pz 8 -0.175611 1 Xe py + 12 0.156995 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.286699D+00 + MO Center= -9.1D-16, 8.4D-16, -4.6D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.708882 1 Xe pz 13 0.704960 1 Xe px + 14 0.644512 1 Xe py 12 -0.435914 1 Xe pz + 10 0.433502 1 Xe px 11 0.396330 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.384861D+00 + MO Center= 8.9D-16, -2.3D-16, 8.9D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.043843 1 Xe dxx 33 -0.753992 1 Xe dzz + 22 -0.417745 1 Xe dxx 27 0.301747 1 Xe dzz + 31 -0.289851 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.384861D+00 + MO Center= 1.3D-16, -1.9D-16, -7.0D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.971907 1 Xe dyy 33 -0.723441 1 Xe dzz + 29 0.570295 1 Xe dxy 25 -0.388957 1 Xe dyy + 27 0.289521 1 Xe dzz 30 0.257576 1 Xe dxz + 28 -0.248466 1 Xe dxx 23 -0.228232 1 Xe dxy + 32 0.185645 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.384861D+00 + MO Center= 6.4D-17, -7.9D-16, -3.2D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.689989 1 Xe dxy 23 -0.676333 1 Xe dxy + 30 0.489572 1 Xe dxz 31 -0.350011 1 Xe dyy + 33 0.249407 1 Xe dzz 24 -0.195927 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.384861D+00 + MO Center= -7.1D-17, -9.9D-17, 3.2D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.398693 1 Xe dyz 30 1.152361 1 Xe dxz + 26 -0.559756 1 Xe dyz 24 -0.461174 1 Xe dxz + 29 -0.407758 1 Xe dxy 23 0.163184 1 Xe dxy + + Vector 23 Occ=1.000000D+00 E=-2.384861D+00 + MO Center= -4.8D-17, -2.6D-17, -4.1D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.360566 1 Xe dxz 32 -1.222496 1 Xe dyz + 24 -0.544498 1 Xe dxz 26 0.489243 1 Xe dyz + 29 -0.370336 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-6.991442D-01 + MO Center= -4.0D-16, -1.5D-16, -1.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.705531 1 Xe s 4 0.601376 1 Xe s + 6 -0.421196 1 Xe s 3 -0.286108 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.175199D-01 + MO Center= 9.8D-16, 7.7D-16, -1.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.730739 1 Xe pz 16 -0.437532 1 Xe px + 15 0.434524 1 Xe pz 17 -0.399856 1 Xe py + 13 -0.260172 1 Xe px 14 -0.237769 1 Xe py + 12 0.196088 1 Xe pz 21 0.185167 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.175199D-01 + MO Center= -2.7D-16, 6.7D-16, -2.0D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.780530 1 Xe py 16 -0.511315 1 Xe px + 14 0.464131 1 Xe py 13 -0.304046 1 Xe px + 11 0.209449 1 Xe py 20 0.197784 1 Xe py + + Vector 27 Occ=1.000000D+00 E=-3.175199D-01 + MO Center= -1.2D-15, -1.4D-15, 8.4D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.657588 1 Xe px 18 0.580250 1 Xe pz + 13 0.391025 1 Xe px 15 0.345038 1 Xe pz + 17 0.340862 1 Xe py 14 0.202689 1 Xe py + 10 0.176458 1 Xe px 19 0.166631 1 Xe px + 12 0.155705 1 Xe pz + + Vector 28 Occ=0.000000D+00 E= 1.549495D-01 + MO Center= 3.8D-13, 4.7D-14, 1.8D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.943759 1 Xe s 5 1.747841 1 Xe s + 34 -1.225863 1 Xe dxx 37 -1.225863 1 Xe dyy + 39 -1.225863 1 Xe dzz 4 0.717835 1 Xe s + 28 0.652674 1 Xe dxx 31 0.652674 1 Xe dyy + 33 0.652674 1 Xe dzz 3 -0.387354 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.943153D-01 + MO Center= -3.6D-13, 4.6D-14, -1.6D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.323929 1 Xe px 16 1.203907 1 Xe px + 13 0.485392 1 Xe px 10 0.207655 1 Xe px + 20 0.193716 1 Xe py 17 -0.176154 1 Xe py + + Vector 30 Occ=0.000000D+00 E= 1.943153D-01 + MO Center= -7.3D-17, -2.5D-14, -4.6D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.170531 1 Xe pz 18 1.064416 1 Xe pz + 20 -0.648156 1 Xe py 17 0.589397 1 Xe py + 15 0.429152 1 Xe pz 14 0.237633 1 Xe py + 12 0.183595 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 1.943153D-01 + MO Center= -8.8D-15, -7.6D-14, 4.3D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.155500 1 Xe py 17 1.050747 1 Xe py + 21 0.648206 1 Xe pz 18 -0.589442 1 Xe pz + 14 0.423641 1 Xe py 15 -0.237652 1 Xe pz + 19 -0.193549 1 Xe px 11 0.181237 1 Xe py + 16 0.176003 1 Xe px + + Vector 32 Occ=0.000000D+00 E= 2.786536D-01 + MO Center= -1.1D-15, 2.5D-15, -1.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.479276 1 Xe dyz 35 0.990948 1 Xe dxy + 32 0.503953 1 Xe dyz 36 -0.366168 1 Xe dxz + 29 0.337591 1 Xe dxy 26 -0.179374 1 Xe dyz + + Vector 33 Occ=0.000000D+00 E= 2.786536D-01 + MO Center= -7.8D-16, 1.0D-15, -1.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.376294 1 Xe dxz 38 0.877003 1 Xe dyz + 35 -0.800623 1 Xe dxy 30 0.468869 1 Xe dxz + 32 0.298773 1 Xe dyz 29 -0.272753 1 Xe dxy + 24 -0.166887 1 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 2.786536D-01 + MO Center= -4.5D-15, 5.1D-15, 7.0D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.296664 1 Xe dxy 36 1.129624 1 Xe dxz + 38 -0.588998 1 Xe dyz 29 0.441741 1 Xe dxy + 30 0.384835 1 Xe dxz 32 -0.200657 1 Xe dyz + 23 -0.157231 1 Xe dxy + + Vector 35 Occ=0.000000D+00 E= 2.786536D-01 + MO Center= 2.7D-16, 1.5D-17, 6.1D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.041842 1 Xe dzz 34 -0.630468 1 Xe dxx + 37 -0.411374 1 Xe dyy 33 0.354930 1 Xe dzz + 28 -0.214785 1 Xe dxx + + Vector 36 Occ=0.000000D+00 E= 2.786536D-01 + MO Center= 2.2D-15, 7.1D-16, -3.1D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.965510 1 Xe dyy 34 -0.839014 1 Xe dxx + 31 0.328925 1 Xe dyy 28 -0.285831 1 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.146835D+00 + MO Center= -1.0D-15, 5.9D-16, -6.9D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.839503 1 Xe s 34 -2.755973 1 Xe dxx + 37 -2.755973 1 Xe dyy 39 -2.755973 1 Xe dzz + 28 1.538635 1 Xe dxx 31 1.538635 1 Xe dyy + 33 1.538635 1 Xe dzz 5 -1.376830 1 Xe s + 4 1.313721 1 Xe s 2 -0.152574 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 10.5s wall: 10.5s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 13 + overlap 1.000 1.000 0.958 0.702 0.740 1.000 0.827 0.991 0.821 0.638 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 11 10 11 15 17 16 18 19 20 + overlap 0.760 0.671 0.795 0.663 1.000 0.836 0.971 0.814 0.972 0.827 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 21 22 24 25 26 27 28 30 29 + overlap 0.627 0.659 0.740 1.000 0.755 0.669 0.888 1.000 0.756 0.802 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 34 33 32 35 36 37 38 39 + overlap 0.606 0.691 0.781 0.908 0.919 0.919 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.55E-4 2.56E-4 2.59E-4 5.18E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.4 1.4 1.4 1.4 1.4 1.4 0.27 0.0 0.0 0.0 +dft:xcrho 45 50 55 0.13 0.14 0.14 0.13 0.13 0.14 2.53E-3 0.0 0.0 0.0 +dft:tabcd 45 50 55 0.19 0.19 0.20 0.19 0.19 0.20 3.68E-3 0.0 0.0 0.0 +dft:ebf 45 50 55 4.40E-2 4.72E-2 5.40E-2 4.81E-2 4.96E-2 5.26E-2 9.56E-4 0.0 0.0 0.0 +dft:excf 45 50 55 4.90E-2 5.27E-2 5.80E-2 5.07E-2 5.41E-2 5.74E-2 1.04E-3 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.50E-3 2.00E-3 2.81E-3 2.81E-3 2.82E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.01E-5 4.26E-5 4.51E-5 9.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.59E-3 1.60E-3 1.60E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.75E-3 5.00E-3 5.10E-3 5.10E-3 5.10E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.4 1.4 1.4 1.4 1.4 1.4 0.27 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 4.75E-3 4.84E-3 4.87E-3 6.40E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 1.00E-2 1.20E-2 1.23E-2 1.23E-2 1.23E-2 1.23E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.5 1.5 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.26D+02 + with a timing overhead of 1.63D-04s + + + Task times cpu: 1.6s wall: 1.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F T T T 0.000000 1.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -39524,19 +70071,22 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12g(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 0.34 Gamma : 1.52 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -39548,7 +70098,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -39563,7 +70113,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -39572,31 +70122,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-S12g (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.86124355 C8 coefficient - 1.20250451 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 0.34 - Gamma : 1.52 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -39605,128 +70136,140 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 147.9 + Time prior to 1st pass: 147.9 - Time after variat. SCF: 1720.9 - Time prior to 1st pass: 1720.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12774765 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7234.4583124798 -7.23D+03 1.18D-02 2.47D+00 1722.9 - d= 0,ls=0.0,diis 2 -7234.4620253179 -3.71D-03 2.68D-03 1.54D-03 1724.8 - d= 0,ls=0.0,diis 3 -7234.4621672299 -1.42D-04 9.26D-04 3.35D-04 1726.7 - d= 0,ls=0.0,diis 4 -7234.4622088747 -4.16D-05 1.16D-05 3.64D-08 1728.6 - d= 0,ls=0.0,diis 5 -7234.4622088787 -3.94D-09 1.40D-06 2.22D-10 1730.6 + d= 0,ls=0.0,diis 1 -7234.4583119476 -7.23D+03 5.91D-03 6.18D-01 148.2 + 5.91D-03 6.18D-01 + d= 0,ls=0.0,diis 2 -7234.4620248102 -3.71D-03 1.34D-03 3.86D-04 148.4 + 1.34D-03 3.86D-04 + d= 0,ls=0.0,diis 3 -7234.4621672378 -1.42D-04 4.63D-04 8.37D-05 148.7 + 4.63D-04 8.37D-05 + d= 0,ls=0.0,diis 4 -7234.4622088745 -4.16D-05 5.85D-06 9.04D-09 149.0 + 5.85D-06 9.04D-09 + d= 0,ls=0.0,diis 5 -7234.4622088784 -3.97D-09 7.05D-07 5.47D-11 149.2 + 7.05D-07 5.47D-11 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -7234.462208878675 - One electron energy = -9931.854551752953 - Coulomb energy = 2879.466702811611 - Exchange-Corr. energy = -182.074359937333 + Total DFT energy = -7234.462208878437 + One electron energy = -9931.854544966700 + Coulomb energy = 2879.466695823032 + Exchange-Corr. energy = -182.074359734769 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000034188 - Total iterative time = 9.6s + Total iterative time = 1.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.367126D+00 - MO Center= 4.7D-16, 3.5D-16, 2.5D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.367126D+00 + MO Center= 1.1D-16, 1.7D-16, 1.0D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.048182 1 Xe px 10 0.644886 1 Xe px - 15 -0.553460 1 Xe pz 12 -0.340512 1 Xe pz - 7 -0.189235 1 Xe px - - Vector 18 Occ=2.000000D+00 E=-5.367126D+00 - MO Center= -3.3D-17, 5.0D-16, -6.0D-16, r^2= 1.9D-01 + 13 1.136778 1 Xe px 10 0.699394 1 Xe px + 14 0.345891 1 Xe py 11 0.212807 1 Xe py + 7 -0.205230 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.367126D+00 + MO Center= -8.4D-17, -8.3D-17, -3.5D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.149138 1 Xe py 11 0.706999 1 Xe py - 13 -0.223751 1 Xe px 15 -0.211768 1 Xe pz - 8 -0.207461 1 Xe py - - Vector 19 Occ=2.000000D+00 E=-2.474995D+00 - MO Center= 7.8D-17, -3.1D-16, 3.3D-16, r^2= 2.5D-01 + 14 1.132779 1 Xe py 11 0.696934 1 Xe py + 13 -0.349854 1 Xe px 10 -0.215245 1 Xe px + 8 -0.204508 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.474995D+00 + MO Center= -5.5D-17, 2.2D-16, -2.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.055052 1 Xe dyy 33 -0.721697 1 Xe dzz - 25 -0.421877 1 Xe dyy 28 -0.333355 1 Xe dxx - 27 0.288581 1 Xe dzz - - Vector 20 Occ=2.000000D+00 E=-2.474995D+00 - MO Center= -6.0D-16, -4.7D-17, 1.8D-16, r^2= 2.5D-01 + 32 1.506366 1 Xe dyz 29 -0.923984 1 Xe dxy + 30 -0.606079 1 Xe dxz 26 -0.602341 1 Xe dyz + 23 0.369468 1 Xe dxy 24 0.242349 1 Xe dxz + + Vector 20 Occ=1.000000D+00 E=-2.474995D+00 + MO Center= 7.4D-16, -4.2D-16, 4.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.025807 1 Xe dxx 33 -0.801597 1 Xe dzz - 22 -0.410183 1 Xe dxx 27 0.320530 1 Xe dzz - 31 -0.224210 1 Xe dyy - - Vector 21 Occ=2.000000D+00 E=-2.474995D+00 - MO Center= -5.6D-16, -8.5D-17, 6.9D-17, r^2= 2.5D-01 + 29 1.602713 1 Xe dxy 32 0.957924 1 Xe dyz + 23 -0.640867 1 Xe dxy 26 -0.383039 1 Xe dyz + + Vector 21 Occ=1.000000D+00 E=-2.474995D+00 + MO Center= -6.7D-17, 2.4D-17, -1.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.840302 1 Xe dxz 24 -0.735870 1 Xe dxz - 29 -0.247214 1 Xe dxy 32 0.205889 1 Xe dyz - - Vector 22 Occ=2.000000D+00 E=-2.474995D+00 - MO Center= -4.4D-16, 2.9D-18, 1.6D-17, r^2= 2.5D-01 + 30 1.766062 1 Xe dxz 24 -0.706184 1 Xe dxz + 32 0.550871 1 Xe dyz 29 -0.260350 1 Xe dxy + 26 -0.220273 1 Xe dyz + + Vector 22 Occ=1.000000D+00 E=-2.474995D+00 + MO Center= 4.9D-17, 8.0D-17, 2.9D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.849262 1 Xe dxy 23 -0.739453 1 Xe dxy - 30 0.256183 1 Xe dxz - - Vector 23 Occ=2.000000D+00 E=-2.474995D+00 - MO Center= 2.1D-17, -1.8D-16, 5.9D-17, r^2= 2.5D-01 + 33 1.075152 1 Xe dzz 28 -0.612347 1 Xe dxx + 31 -0.462805 1 Xe dyy 27 -0.429914 1 Xe dzz + 22 0.244855 1 Xe dxx 25 0.185059 1 Xe dyy + + Vector 23 Occ=1.000000D+00 E=-2.474995D+00 + MO Center= -1.2D-16, 1.7D-16, -2.0D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.855534 1 Xe dyz 26 -0.741961 1 Xe dyz - 30 -0.194616 1 Xe dxz - - Vector 24 Occ=2.000000D+00 E=-7.714559D-01 - MO Center= -1.8D-15, 1.2D-15, -1.3D-15, r^2= 1.2D+00 + 31 -0.974278 1 Xe dyy 28 0.887940 1 Xe dxx + 25 0.389578 1 Xe dyy 22 -0.355055 1 Xe dxx + + Vector 24 Occ=1.000000D+00 E=-7.714559D-01 + MO Center= -4.8D-16, -4.2D-16, -1.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.688968 1 Xe s 4 0.592928 1 Xe s 6 -0.439193 1 Xe s 3 -0.281747 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.696145D-01 - MO Center= 1.7D-14, 5.8D-15, 2.0D-14, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.696145D-01 + MO Center= 3.1D-16, 1.8D-15, -8.3D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.938271 1 Xe pz 15 0.557250 1 Xe pz - 12 0.251481 1 Xe pz 21 0.234176 1 Xe pz - - Vector 26 Occ=2.000000D+00 E=-3.696145D-01 - MO Center= -2.8D-15, 5.3D-17, 2.9D-16, r^2= 1.7D+00 + 16 0.898157 1 Xe px 13 0.533426 1 Xe px + 18 0.288160 1 Xe pz 10 0.240729 1 Xe px + 19 0.224164 1 Xe px 15 0.171142 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.696145D-01 + MO Center= -1.4D-15, -8.5D-16, -1.8D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.893671 1 Xe px 13 0.530762 1 Xe px - 17 -0.291766 1 Xe py 10 0.239527 1 Xe px - 19 0.223045 1 Xe px 14 -0.173283 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-3.696145D-01 - MO Center= 1.2D-15, -4.1D-15, -1.2D-15, r^2= 1.7D+00 + 18 0.865849 1 Xe pz 15 0.514238 1 Xe pz + 16 -0.284374 1 Xe px 17 -0.244424 1 Xe py + 12 0.232070 1 Xe pz 21 0.216101 1 Xe pz + 13 -0.168893 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.696145D-01 + MO Center= -3.4D-16, -6.4D-16, -1.4D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.893667 1 Xe py 14 0.530759 1 Xe py - 16 0.297056 1 Xe px 11 0.239526 1 Xe py - 20 0.223043 1 Xe py 13 0.176425 1 Xe px - + 17 0.911032 1 Xe py 14 0.541073 1 Xe py + 11 0.244180 1 Xe py 18 0.239948 1 Xe pz + 20 0.227378 1 Xe py + Vector 28 Occ=0.000000D+00 E= 1.913578D-01 - MO Center= 6.3D-13, -9.1D-14, 1.3D-13, r^2= 4.2D+00 + MO Center= 9.0D-15, -3.3D-13, -3.8D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.027058 1 Xe s 5 1.727296 1 Xe s @@ -39734,78 +70277,79 @@ set dft:direct F 39 -1.267749 1 Xe dzz 4 0.757133 1 Xe s 28 0.683214 1 Xe dxx 31 0.683214 1 Xe dyy 33 0.683214 1 Xe dzz 3 -0.388491 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.303733D-01 - MO Center= -1.9D-13, 3.4D-13, -1.4D-13, r^2= 5.0D+00 + MO Center= 6.6D-14, -6.3D-14, 1.1D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.097911 1 Xe py 17 -0.996304 1 Xe py - 19 -0.629108 1 Xe px 16 0.570887 1 Xe px - 21 -0.439331 1 Xe pz 14 -0.401035 1 Xe py - 18 0.398673 1 Xe pz 13 0.229795 1 Xe px - 11 -0.171519 1 Xe py 15 0.160475 1 Xe pz - + 21 1.041266 1 Xe pz 18 -0.944902 1 Xe pz + 19 0.611496 1 Xe px 20 -0.579684 1 Xe py + 16 -0.554905 1 Xe px 17 0.526037 1 Xe py + 15 -0.380345 1 Xe pz 13 -0.223362 1 Xe px + 14 0.211742 1 Xe py 12 -0.162670 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 2.303733D-01 - MO Center= -3.7D-13, -2.8D-13, -1.3D-13, r^2= 5.0D+00 + MO Center= -1.6D-13, -2.6D-15, 9.0D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.065958 1 Xe px 16 -0.967309 1 Xe px - 20 0.741956 1 Xe py 17 -0.673291 1 Xe py - 13 -0.389364 1 Xe px 21 0.327766 1 Xe pz - 18 -0.297433 1 Xe pz 14 -0.271015 1 Xe py - 10 -0.166527 1 Xe px - + 19 1.164344 1 Xe px 16 -1.056589 1 Xe px + 21 -0.660920 1 Xe pz 18 0.599754 1 Xe pz + 13 -0.425302 1 Xe px 15 0.241415 1 Xe pz + 10 -0.181897 1 Xe px + Vector 31 Occ=0.000000D+00 E= 2.303733D-01 - MO Center= -4.0D-14, 2.4D-14, 1.3D-13, r^2= 5.0D+00 + MO Center= 7.9D-14, 4.1D-13, 1.7D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.222192 1 Xe pz 18 -1.109084 1 Xe pz - 19 -0.512008 1 Xe px 16 0.464624 1 Xe px - 15 -0.446432 1 Xe pz 20 0.195679 1 Xe py - 12 -0.190935 1 Xe pz 13 0.187022 1 Xe px - 17 -0.177570 1 Xe py - + 20 1.206846 1 Xe py 17 -1.095158 1 Xe py + 21 0.522634 1 Xe pz 18 -0.474267 1 Xe pz + 14 -0.440826 1 Xe py 19 0.254112 1 Xe px + 16 -0.230595 1 Xe px 15 -0.190903 1 Xe pz + 11 -0.188537 1 Xe py + Vector 32 Occ=0.000000D+00 E= 3.249587D-01 - MO Center= -1.2D-14, 1.8D-14, 1.1D-14, r^2= 1.9D+00 + MO Center= -8.1D-16, -7.2D-15, 7.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.982852 1 Xe dyy 34 -0.810202 1 Xe dxx - 31 0.332764 1 Xe dyy 28 -0.274310 1 Xe dxx - 39 -0.172649 1 Xe dzz - + 37 1.022950 1 Xe dyy 39 -0.714691 1 Xe dzz + 31 0.346340 1 Xe dyy 34 -0.308259 1 Xe dxx + 33 -0.241973 1 Xe dzz + Vector 33 Occ=0.000000D+00 E= 3.249587D-01 - MO Center= -2.2D-15, 2.4D-16, -3.1D-14, r^2= 1.9D+00 + MO Center= -4.4D-15, 1.9D-17, 1.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.035220 1 Xe dzz 34 -0.667129 1 Xe dxx - 37 -0.368091 1 Xe dyy 33 0.350494 1 Xe dzz - 28 -0.225870 1 Xe dxx - + 34 1.003227 1 Xe dxx 39 -0.768574 1 Xe dzz + 28 0.339662 1 Xe dxx 33 -0.260216 1 Xe dzz + 37 -0.234654 1 Xe dyy + Vector 34 Occ=0.000000D+00 E= 3.249587D-01 - MO Center= 1.3D-16, -3.0D-15, 2.9D-16, r^2= 1.9D+00 + MO Center= 2.7D-15, -2.3D-15, -1.7D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.789288 1 Xe dxy 29 0.605799 1 Xe dxy - 38 0.292275 1 Xe dyz 23 -0.215311 1 Xe dxy - + 35 1.489240 1 Xe dxy 38 -1.039107 1 Xe dyz + 29 0.504211 1 Xe dxy 32 -0.351810 1 Xe dyz + 23 -0.179205 1 Xe dxy + Vector 35 Occ=0.000000D+00 E= 3.249587D-01 - MO Center= -2.3D-14, -1.4D-14, 1.1D-14, r^2= 1.9D+00 + MO Center= 2.6D-15, 7.1D-18, 2.7D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.541317 1 Xe dxz 38 0.962772 1 Xe dyz - 30 0.521843 1 Xe dxz 32 0.325965 1 Xe dyz - 24 -0.185472 1 Xe dxz - + 38 1.360386 1 Xe dyz 35 0.987740 1 Xe dxy + 36 0.691509 1 Xe dxz 32 0.460586 1 Xe dyz + 29 0.334419 1 Xe dxy 30 0.234124 1 Xe dxz + 26 -0.163700 1 Xe dyz + Vector 36 Occ=0.000000D+00 E= 3.249587D-01 - MO Center= -1.4D-15, 2.4D-15, -6.9D-16, r^2= 1.9D+00 + MO Center= 6.7D-16, -1.1D-16, 5.1D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.513972 1 Xe dyz 36 -0.954631 1 Xe dxz - 32 0.512585 1 Xe dyz 30 -0.323209 1 Xe dxz - 35 -0.317859 1 Xe dxy 26 -0.182181 1 Xe dyz - + 36 1.679105 1 Xe dxz 38 -0.611615 1 Xe dyz + 30 0.568494 1 Xe dxz 35 -0.333168 1 Xe dxy + 32 -0.207074 1 Xe dyz 24 -0.202052 1 Xe dxz + Vector 37 Occ=0.000000D+00 E= 1.210120D+00 - MO Center= -2.6D-15, 4.9D-16, -3.6D-16, r^2= 2.7D+00 + MO Center= 1.5D-16, 6.4D-16, 1.3D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.773571 1 Xe s 34 -2.740381 1 Xe dxx @@ -39813,23 +70357,330 @@ set dft:direct F 28 1.536993 1 Xe dxx 31 1.536993 1 Xe dyy 33 1.536993 1 Xe dzz 5 -1.410348 1 Xe s 4 1.315201 1 Xe s 2 -0.152922 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.367126D+00 + MO Center= 1.0D-16, -7.0D-17, 3.2D-17, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.979378 1 Xe pz 14 0.675368 1 Xe py + 12 0.602555 1 Xe pz 11 0.415515 1 Xe py + 9 -0.176813 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.367126D+00 + MO Center= 6.3D-16, -3.6D-16, -5.3D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.959494 1 Xe py 15 -0.664309 1 Xe pz + 11 0.590322 1 Xe py 12 -0.408711 1 Xe pz + 13 -0.231284 1 Xe px 8 -0.173223 1 Xe py + + Vector 19 Occ=1.000000D+00 E=-2.474995D+00 + MO Center= -8.0D-16, 1.1D-15, 2.3D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.844252 1 Xe dxy 23 -0.737449 1 Xe dxy + 32 -0.223557 1 Xe dyz 30 0.197416 1 Xe dxz + + Vector 20 Occ=1.000000D+00 E=-2.474995D+00 + MO Center= -6.9D-16, 4.1D-16, -7.1D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.659003 1 Xe dxz 32 -0.813417 1 Xe dyz + 24 -0.663375 1 Xe dxz 26 0.325256 1 Xe dyz + 29 -0.276188 1 Xe dxy + + Vector 21 Occ=1.000000D+00 E=-2.474995D+00 + MO Center= -3.4D-16, -7.2D-16, -1.2D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.666911 1 Xe dyz 30 0.836034 1 Xe dxz + 26 -0.666537 1 Xe dyz 24 -0.334300 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.474995D+00 + MO Center= -5.2D-16, 1.4D-16, 1.6D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.076182 1 Xe dzz 28 -0.600767 1 Xe dxx + 31 -0.475415 1 Xe dyy 27 -0.430326 1 Xe dzz + 22 0.240225 1 Xe dxx 25 0.190101 1 Xe dyy + + Vector 23 Occ=1.000000D+00 E=-2.474995D+00 + MO Center= 1.5D-16, 9.4D-16, 2.7D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.968187 1 Xe dyy 28 0.895815 1 Xe dxx + 25 0.387143 1 Xe dyy 22 -0.358204 1 Xe dxx + + Vector 24 Occ=1.000000D+00 E=-7.714559D-01 + MO Center= 2.9D-16, -4.9D-16, 2.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.688968 1 Xe s 4 0.592928 1 Xe s + 6 -0.439193 1 Xe s 3 -0.281747 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.696145D-01 + MO Center= 6.0D-16, -1.8D-15, 9.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.777372 1 Xe pz 16 0.531227 1 Xe px + 15 0.461691 1 Xe pz 13 0.315502 1 Xe px + 12 0.208356 1 Xe pz 21 0.194018 1 Xe pz + + Vector 26 Occ=1.000000D+00 E=-3.696145D-01 + MO Center= 1.8D-15, -3.7D-15, -4.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.665576 1 Xe px 17 -0.525957 1 Xe py + 18 -0.413139 1 Xe pz 13 0.395294 1 Xe px + 14 -0.312372 1 Xe py 15 -0.245368 1 Xe pz + 10 0.178392 1 Xe px 19 0.166116 1 Xe px + + Vector 27 Occ=1.000000D+00 E=-3.696145D-01 + MO Center= 1.5D-15, 3.8D-15, -8.3D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.780947 1 Xe py 14 0.463814 1 Xe py + 16 0.406341 1 Xe px 18 -0.339580 1 Xe pz + 13 0.241331 1 Xe px 11 0.209314 1 Xe py + 15 -0.201681 1 Xe pz 20 0.194911 1 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.913578D-01 + MO Center= -9.8D-14, -8.1D-13, 1.5D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.027058 1 Xe s 5 1.727296 1 Xe s + 34 -1.267749 1 Xe dxx 37 -1.267749 1 Xe dyy + 39 -1.267749 1 Xe dzz 4 0.757133 1 Xe s + 28 0.683214 1 Xe dxx 31 0.683214 1 Xe dyy + 33 0.683214 1 Xe dzz 3 -0.388491 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.303733D-01 + MO Center= 2.6D-13, 5.3D-14, -7.6D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.255002 1 Xe px 16 -1.138857 1 Xe px + 13 -0.458416 1 Xe px 21 -0.394298 1 Xe pz + 18 0.357807 1 Xe pz 20 0.252380 1 Xe py + 17 -0.229024 1 Xe py 10 -0.196060 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 2.303733D-01 + MO Center= -1.0D-14, -4.3D-15, -3.7D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.279223 1 Xe pz 18 -1.160837 1 Xe pz + 15 -0.467264 1 Xe pz 19 0.376364 1 Xe px + 16 -0.341534 1 Xe px 12 -0.199844 1 Xe pz + + Vector 31 Occ=0.000000D+00 E= 2.303733D-01 + MO Center= -1.6D-13, 7.7D-13, -2.8D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.309338 1 Xe py 17 -1.188165 1 Xe py + 14 -0.478264 1 Xe py 19 -0.278418 1 Xe px + 16 0.252652 1 Xe px 11 -0.204549 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.249587D-01 + MO Center= 1.6D-15, -1.4D-14, -4.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.020569 1 Xe dyy 34 -0.722289 1 Xe dxx + 31 0.345534 1 Xe dyy 39 -0.298280 1 Xe dzz + 28 -0.244545 1 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.249587D-01 + MO Center= -3.5D-15, -3.6D-16, -8.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.006239 1 Xe dzz 34 -0.761438 1 Xe dxx + 33 0.340682 1 Xe dzz 28 -0.257800 1 Xe dxx + 37 -0.244802 1 Xe dyy + + Vector 34 Occ=0.000000D+00 E= 3.249587D-01 + MO Center= -3.2D-15, 1.3D-15, 5.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.215506 1 Xe dxz 35 1.084798 1 Xe dxy + 38 -0.806365 1 Xe dyz 30 0.411534 1 Xe dxz + 29 0.367280 1 Xe dxy 32 -0.273011 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.249587D-01 + MO Center= 2.0D-15, 4.6D-15, -1.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.457496 1 Xe dxy 36 -0.943338 1 Xe dxz + 38 0.538782 1 Xe dyz 29 0.493464 1 Xe dxy + 30 -0.319386 1 Xe dxz 32 0.182415 1 Xe dyz + 23 -0.175385 1 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.249587D-01 + MO Center= 3.5D-16, 5.3D-16, -1.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.537516 1 Xe dyz 36 0.968052 1 Xe dxz + 32 0.520556 1 Xe dyz 30 0.327753 1 Xe dxz + 26 -0.185015 1 Xe dyz + + Vector 37 Occ=0.000000D+00 E= 1.210120D+00 + MO Center= 2.9D-16, 2.8D-15, -4.6D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.773571 1 Xe s 34 -2.740381 1 Xe dxx + 37 -2.740381 1 Xe dyy 39 -2.740381 1 Xe dzz + 28 1.536993 1 Xe dxx 31 1.536993 1 Xe dyy + 33 1.536993 1 Xe dzz 5 -1.410348 1 Xe s + 4 1.315201 1 Xe s 2 -0.152922 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 10.3s wall: 10.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 8 7 9 10 + overlap 1.000 1.000 0.868 0.903 0.884 1.000 0.999 0.968 0.967 0.996 + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 17 16 18 19 19 + overlap 0.996 0.869 0.833 0.954 1.000 0.766 0.980 0.778 0.619 0.782 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 22 23 24 25 27 26 28 30 29 + overlap 0.732 1.000 1.000 1.000 0.786 0.674 0.689 1.000 0.830 0.965 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 36 35 37 38 39 + overlap 0.827 0.896 0.896 0.712 0.853 0.726 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.54E-4 2.57E-4 2.59E-4 5.17E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.14 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.4 1.4 1.4 1.4 1.4 1.4 0.27 0.0 0.0 0.0 +dft:xcrho 45 52 60 0.14 0.14 0.14 0.13 0.14 0.14 2.32E-3 0.0 0.0 0.0 +dft:tabcd 45 52 58 0.18 0.19 0.20 0.19 0.19 0.20 3.46E-3 0.0 0.0 0.0 +dft:ebf 45 52 60 4.60E-2 4.85E-2 5.20E-2 4.89E-2 4.98E-2 5.17E-2 8.61E-4 0.0 0.0 0.0 +dft:excf 45 52 58 4.30E-2 4.65E-2 4.90E-2 4.46E-2 4.71E-2 4.96E-2 8.55E-4 0.0 0.0 0.0 +dft:diag 11 11 11 4.00E-3 4.00E-3 4.00E-3 2.83E-3 2.83E-3 2.83E-3 2.58E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.08E-5 4.33E-5 4.72E-5 9.44E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 9.99E-4 1.00E-3 1.60E-3 1.60E-3 1.60E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 5.10E-3 5.10E-3 5.10E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.4 1.4 1.4 1.4 1.4 1.4 0.27 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.00E-3 4.00E-3 4.76E-3 4.85E-3 4.88E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 9.75E-3 1.20E-2 1.22E-2 1.22E-2 1.22E-2 1.22E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.5 1.5 1.5 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.34D-04s + + + Task times cpu: 1.6s wall: 1.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F T T T 0.000000 1.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -39848,19 +70699,22 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12h(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Range-Separation Parameters --------------------------- Alpha : 0.25 Beta : 0.11 Gamma : 0.49 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -39872,7 +70726,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -39887,7 +70741,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -39896,31 +70750,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-S12h (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.37999939 C8 coefficient - 1.08034183 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - - Range-Separation Parameters - --------------------------- - Alpha : 0.25 - Beta : 0.11 - Gamma : 0.49 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -7231.25406038 - + Non-variational initial energy ------------------------------ @@ -39929,131 +70764,137 @@ set dft:direct F 2-e energy = 2699.217456 HOMO = -0.458186 LUMO = 0.296206 + + Time after variat. SCF: 149.5 + Time prior to 1st pass: 149.5 - Time after variat. SCF: 1731.3 - Time prior to 1st pass: 1731.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12774765 - Stack Space remaining (MW): 13.11 13106904 + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7233.9308964740 -7.23D+03 9.25D-03 1.05D+00 1733.2 - d= 0,ls=0.0,diis 2 -7233.9329914765 -2.10D-03 2.13D-03 8.26D-04 1735.1 - d= 0,ls=0.0,diis 3 -7233.9330822397 -9.08D-05 7.37D-04 2.22D-04 1737.1 - d= 0,ls=0.0,diis 4 -7233.9331104468 -2.82D-05 1.51D-05 5.17D-08 1739.0 - d= 0,ls=0.0,diis 5 -7233.9331104557 -8.93D-09 1.49D-06 2.43D-10 1740.9 + d= 0,ls=0.0,diis 1 -7233.9308960898 -7.23D+03 4.63D-03 2.63D-01 149.7 + 4.63D-03 2.63D-01 + d= 0,ls=0.0,diis 2 -7233.9329911009 -2.10D-03 1.07D-03 2.06D-04 150.0 + 1.07D-03 2.06D-04 + d= 0,ls=0.0,diis 3 -7233.9330822449 -9.11D-05 3.69D-04 5.55D-05 150.3 + 3.69D-04 5.55D-05 + d= 0,ls=0.0,diis 4 -7233.9331104463 -2.82D-05 7.73D-06 1.30D-08 150.6 + 7.73D-06 1.30D-08 + d= 0,ls=0.0,diis 5 -7233.9331104553 -8.94D-09 7.50D-07 6.03D-11 150.8 + 7.50D-07 6.03D-11 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -7233.933110455720 - One electron energy = -9931.629962005718 - Coulomb energy = 2879.243724379200 - Exchange-Corr. energy = -181.546872829201 + Total DFT energy = -7233.933110455263 + One electron energy = -9931.629957217297 + Coulomb energy = 2879.243719450993 + Exchange-Corr. energy = -181.546872688959 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 54.000000035232 - Total iterative time = 9.6s + Total iterative time = 1.4s - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 17 Occ=2.000000D+00 E=-5.381607D+00 - MO Center= -1.2D-16, 8.2D-17, -1.6D-16, r^2= 1.9D-01 + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 17 Occ=1.000000D+00 E=-5.381607D+00 + MO Center= -1.6D-17, 3.6D-16, -2.2D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.054984 1 Xe py 11 0.648014 1 Xe py - 13 0.488923 1 Xe px 10 0.300316 1 Xe px - 15 0.253750 1 Xe pz 8 -0.189984 1 Xe py - 12 0.155864 1 Xe pz - - Vector 18 Occ=2.000000D+00 E=-5.381607D+00 - MO Center= -3.0D-16, 1.3D-16, 3.2D-17, r^2= 1.9D-01 + 13 1.123549 1 Xe px 10 0.690130 1 Xe px + 14 -0.373616 1 Xe py 11 -0.229490 1 Xe py + 7 -0.202331 1 Xe px + + Vector 18 Occ=1.000000D+00 E=-5.381607D+00 + MO Center= 4.7D-18, -4.5D-16, 2.5D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.082496 1 Xe px 10 0.664913 1 Xe px - 14 -0.455073 1 Xe py 11 -0.279525 1 Xe py - 7 -0.194938 1 Xe px 15 -0.193741 1 Xe pz - - Vector 19 Occ=2.000000D+00 E=-2.465825D+00 - MO Center= -1.7D-16, -1.2D-16, 8.0D-18, r^2= 2.5D-01 + 15 1.178600 1 Xe pz 12 0.723944 1 Xe pz + 9 -0.212245 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.465825D+00 + MO Center= -7.5D-17, -4.8D-17, -5.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.866888 1 Xe dxy 23 -0.746179 1 Xe dxy - - Vector 20 Occ=2.000000D+00 E=-2.465825D+00 - MO Center= -1.5D-16, -3.8D-19, 4.5D-17, r^2= 2.5D-01 + 33 1.063974 1 Xe dzz 28 -0.680095 1 Xe dxx + 27 -0.425261 1 Xe dzz 31 -0.383880 1 Xe dyy + 22 0.271828 1 Xe dxx 25 0.153433 1 Xe dyy + + Vector 20 Occ=1.000000D+00 E=-2.465825D+00 + MO Center= -1.3D-16, 3.8D-16, 1.6D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.867119 1 Xe dxz 24 -0.746271 1 Xe dxz - - Vector 21 Occ=2.000000D+00 E=-2.465825D+00 - MO Center= 1.6D-17, -1.7D-17, 3.4D-16, r^2= 2.5D-01 + 31 1.007216 1 Xe dyy 28 -0.836571 1 Xe dxx + 25 -0.402575 1 Xe dyy 22 0.334370 1 Xe dxx + 33 -0.170644 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.465825D+00 + MO Center= 5.3D-16, -1.8D-16, 6.0D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.810634 1 Xe dyz 26 -0.723695 1 Xe dyz - 33 -0.263276 1 Xe dzz - - Vector 22 Occ=2.000000D+00 E=-2.465825D+00 - MO Center= 5.9D-17, -3.3D-17, 3.7D-16, r^2= 2.5D-01 + 29 1.835268 1 Xe dxy 23 -0.733541 1 Xe dxy + 32 0.287931 1 Xe dyz 30 0.191068 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.465825D+00 + MO Center= -4.0D-17, 4.6D-16, 1.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.017329 1 Xe dzz 31 -0.725013 1 Xe dyy - 32 0.440388 1 Xe dyz 27 -0.406618 1 Xe dzz - 28 -0.292317 1 Xe dxx 25 0.289781 1 Xe dyy - 26 -0.176019 1 Xe dyz - - Vector 23 Occ=2.000000D+00 E=-2.465825D+00 - MO Center= 1.3D-16, -5.3D-17, -5.0D-17, r^2= 2.5D-01 + 32 1.825069 1 Xe dyz 26 -0.729464 1 Xe dyz + 29 -0.310797 1 Xe dxy 30 0.236280 1 Xe dxz + + Vector 23 Occ=1.000000D+00 E=-2.465825D+00 + MO Center= -5.0D-17, 3.7D-17, -3.9D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.028426 1 Xe dxx 31 -0.788091 1 Xe dyy - 22 -0.411053 1 Xe dxx 25 0.314993 1 Xe dyy - 33 -0.240334 1 Xe dzz - - Vector 24 Occ=2.000000D+00 E=-7.690736D-01 - MO Center= 7.4D-16, -7.8D-16, 1.6D-16, r^2= 1.2D+00 + 30 1.842598 1 Xe dxz 24 -0.736471 1 Xe dxz + 32 -0.264312 1 Xe dyz 29 -0.150436 1 Xe dxy + + Vector 24 Occ=1.000000D+00 E=-7.690736D-01 + MO Center= 1.2D-15, -6.3D-16, -4.9D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.690474 1 Xe s 4 0.586864 1 Xe s 6 -0.453585 1 Xe s 3 -0.281185 1 Xe s - - Vector 25 Occ=2.000000D+00 E=-3.685210D-01 - MO Center= 2.8D-16, -1.5D-15, 3.7D-17, r^2= 1.7D+00 + + Vector 25 Occ=1.000000D+00 E=-3.685210D-01 + MO Center= 2.5D-15, 2.8D-15, 6.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.885156 1 Xe pz 15 0.525737 1 Xe pz - 16 0.244759 1 Xe px 12 0.236930 1 Xe pz - 21 0.225038 1 Xe pz 17 0.201973 1 Xe py - - Vector 26 Occ=2.000000D+00 E=-3.685210D-01 - MO Center= -2.6D-15, 1.9D-15, -7.1D-16, r^2= 1.7D+00 + 17 0.916154 1 Xe py 14 0.544148 1 Xe py + 11 0.245227 1 Xe py 20 0.232918 1 Xe py + 16 -0.204236 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.685210D-01 + MO Center= -5.0D-16, 7.3D-15, -4.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.878333 1 Xe px 13 0.521684 1 Xe px - 17 -0.284755 1 Xe py 10 0.235103 1 Xe px - 19 0.223303 1 Xe px 18 -0.177897 1 Xe pz - 14 -0.169130 1 Xe py - - Vector 27 Occ=2.000000D+00 E=-3.685210D-01 - MO Center= 8.1D-16, -1.2D-15, 3.2D-16, r^2= 1.7D+00 + 16 0.896449 1 Xe px 13 0.532445 1 Xe px + 10 0.239953 1 Xe px 19 0.227909 1 Xe px + 17 0.211448 1 Xe py 18 0.189394 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.685210D-01 + MO Center= -2.4D-16, 7.4D-16, 1.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.873111 1 Xe py 14 0.518583 1 Xe py - 18 -0.262778 1 Xe pz 11 0.233706 1 Xe py - 16 0.229840 1 Xe px 20 0.221975 1 Xe py - 15 -0.156077 1 Xe pz - + 18 0.919336 1 Xe pz 15 0.546039 1 Xe pz + 12 0.246079 1 Xe pz 21 0.233728 1 Xe pz + 16 -0.197150 1 Xe px + Vector 28 Occ=0.000000D+00 E= 1.910469D-01 - MO Center= 9.7D-14, 1.0D-12, 3.2D-13, r^2= 4.2D+00 + MO Center= -3.2D-13, -5.6D-13, 1.9D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.004768 1 Xe s 5 1.736580 1 Xe s @@ -40061,75 +70902,77 @@ set dft:direct F 39 -1.256941 1 Xe dzz 4 0.742764 1 Xe s 28 0.672625 1 Xe dxx 31 0.672625 1 Xe dyy 33 0.672625 1 Xe dzz 3 -0.388637 1 Xe s - + Vector 29 Occ=0.000000D+00 E= 2.311762D-01 - MO Center= 3.3D-13, -4.7D-13, -5.4D-13, r^2= 5.0D+00 + MO Center= -1.1D-13, 9.0D-14, -1.6D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.917092 1 Xe pz 18 0.834330 1 Xe pz - 20 -0.804860 1 Xe py 17 0.732226 1 Xe py - 19 0.551042 1 Xe px 16 -0.501314 1 Xe px - 15 0.336011 1 Xe pz 14 0.294890 1 Xe py - 13 -0.201895 1 Xe px - + 21 -0.997193 1 Xe pz 18 0.907203 1 Xe pz + 19 -0.692281 1 Xe px 16 0.629807 1 Xe px + 20 0.564675 1 Xe py 17 -0.513716 1 Xe py + 15 0.365359 1 Xe pz 13 0.253643 1 Xe px + 14 -0.206889 1 Xe py 12 0.156085 1 Xe pz + Vector 30 Occ=0.000000D+00 E= 2.311762D-01 - MO Center= 1.1D-13, -1.8D-13, 2.2D-13, r^2= 5.0D+00 + MO Center= 2.3D-13, -4.3D-14, -1.8D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.975222 1 Xe pz 18 0.887214 1 Xe pz - 20 0.771855 1 Xe py 17 -0.702200 1 Xe py - 19 -0.495668 1 Xe px 16 0.450937 1 Xe px - 15 0.357309 1 Xe pz 14 -0.282798 1 Xe py - 13 0.181606 1 Xe px 12 0.152646 1 Xe pz - + 19 -1.034129 1 Xe px 16 0.940805 1 Xe px + 21 0.827876 1 Xe pz 18 -0.753166 1 Xe pz + 13 0.378891 1 Xe px 15 -0.303323 1 Xe pz + 20 0.194174 1 Xe py 17 -0.176651 1 Xe py + 10 0.161866 1 Xe px + Vector 31 Occ=0.000000D+00 E= 2.311762D-01 - MO Center= -5.3D-13, -3.6D-13, 9.8D-16, r^2= 5.0D+00 + MO Center= 2.1D-13, 5.1D-13, 1.4D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.114976 1 Xe px 16 1.014356 1 Xe px - 20 -0.740909 1 Xe py 17 0.674046 1 Xe py - 13 0.408513 1 Xe px 14 0.271459 1 Xe py - 10 0.174520 1 Xe px - + 20 -1.198309 1 Xe py 17 1.090169 1 Xe py + 19 -0.493791 1 Xe px 16 0.449230 1 Xe px + 14 0.439045 1 Xe py 21 -0.335754 1 Xe pz + 18 0.305454 1 Xe pz 11 0.187564 1 Xe py + 13 0.180919 1 Xe px + Vector 32 Occ=0.000000D+00 E= 3.272382D-01 - MO Center= 9.6D-15, 1.8D-15, 1.2D-16, r^2= 1.9D+00 + MO Center= -6.6D-15, -7.9D-15, -5.9D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.811169 1 Xe dxy 29 0.615188 1 Xe dxy - 23 -0.218648 1 Xe dxy - + 34 0.973547 1 Xe dxx 37 -0.826264 1 Xe dyy + 28 0.330678 1 Xe dxx 31 -0.280652 1 Xe dyy + Vector 33 Occ=0.000000D+00 E= 3.272382D-01 - MO Center= -7.3D-15, 3.4D-16, 2.8D-15, r^2= 1.9D+00 + MO Center= -4.1D-15, 8.1D-16, 9.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.811671 1 Xe dxz 30 0.615358 1 Xe dxz - 24 -0.218708 1 Xe dxz - + 39 1.039121 1 Xe dzz 37 -0.647111 1 Xe dyy + 34 -0.392010 1 Xe dxx 33 0.352951 1 Xe dzz + 31 -0.219800 1 Xe dyy + Vector 34 Occ=0.000000D+00 E= 3.272382D-01 - MO Center= 7.7D-17, 4.0D-15, -1.3D-15, r^2= 1.9D+00 + MO Center= 4.5D-16, -3.0D-16, -3.6D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.817106 1 Xe dyz 32 0.617204 1 Xe dyz - 26 -0.219364 1 Xe dyz - + 38 -1.306133 1 Xe dyz 36 1.231611 1 Xe dxz + 32 -0.443646 1 Xe dyz 30 0.418333 1 Xe dxz + 35 -0.285561 1 Xe dxy 26 0.157679 1 Xe dyz + Vector 35 Occ=0.000000D+00 E= 3.272382D-01 - MO Center= 5.6D-17, -6.0D-16, -9.8D-16, r^2= 1.9D+00 + MO Center= -5.2D-16, -1.6D-16, 5.9D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.013302 1 Xe dzz 34 -0.743319 1 Xe dxx - 33 0.344182 1 Xe dzz 37 -0.269983 1 Xe dyy - 28 -0.252478 1 Xe dxx - + 36 1.336420 1 Xe dxz 38 1.213967 1 Xe dyz + 30 0.453933 1 Xe dxz 32 0.412340 1 Xe dyz + 35 0.211329 1 Xe dxy 24 -0.161335 1 Xe dxz + Vector 36 Occ=0.000000D+00 E= 3.272382D-01 - MO Center= 1.0D-15, 3.4D-16, 2.0D-16, r^2= 1.9D+00 + MO Center= -5.1D-15, 9.4D-17, 9.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.014181 1 Xe dyy 34 -0.740902 1 Xe dxx - 31 0.344480 1 Xe dyy 39 -0.273279 1 Xe dzz - 28 -0.251657 1 Xe dxx - + 35 1.782748 1 Xe dxy 29 0.605534 1 Xe dxy + 38 -0.353122 1 Xe dyz 23 -0.215217 1 Xe dxy + Vector 37 Occ=0.000000D+00 E= 1.205537D+00 - MO Center= 2.6D-17, -5.2D-15, -2.2D-15, r^2= 2.8D+00 + MO Center= 2.1D-15, 3.1D-15, -1.5D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.793945 1 Xe s 34 -2.747403 1 Xe dxx @@ -40137,9 +70980,253 @@ set dft:direct F 28 1.548730 1 Xe dxx 31 1.548730 1 Xe dyy 33 1.548730 1 Xe dzz 5 -1.410258 1 Xe s 4 1.336692 1 Xe s 2 -0.151878 1 Xe s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 17 Occ=1.000000D+00 E=-5.381607D+00 + MO Center= 6.0D-16, 2.9D-17, 2.2D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.088661 1 Xe py 11 0.668700 1 Xe py + 13 -0.371571 1 Xe px 15 -0.305248 1 Xe pz + 10 -0.228234 1 Xe px 8 -0.196048 1 Xe py + 12 -0.187496 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-5.381607D+00 + MO Center= -3.6D-16, 6.5D-17, 7.2D-16, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.101235 1 Xe pz 12 0.676424 1 Xe pz + 14 0.387662 1 Xe py 11 0.238118 1 Xe py + 13 0.231135 1 Xe px 9 -0.198313 1 Xe pz + + Vector 19 Occ=1.000000D+00 E=-2.465825D+00 + MO Center= 4.5D-17, 3.7D-17, -4.2D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.052207 1 Xe dzz 28 -0.725536 1 Xe dxx + 27 -0.420558 1 Xe dzz 31 -0.326671 1 Xe dyy + 22 0.289991 1 Xe dxx + + Vector 20 Occ=1.000000D+00 E=-2.465825D+00 + MO Center= 9.6D-17, 3.9D-17, -1.9D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.024668 1 Xe dyy 28 -0.797391 1 Xe dxx + 25 -0.409551 1 Xe dyy 22 0.318710 1 Xe dxx + 33 -0.227277 1 Xe dzz + + Vector 21 Occ=1.000000D+00 E=-2.465825D+00 + MO Center= -5.8D-16, 1.2D-17, 7.5D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.848769 1 Xe dxy 23 -0.738937 1 Xe dxy + 30 0.179538 1 Xe dxz + + Vector 22 Occ=1.000000D+00 E=-2.465825D+00 + MO Center= 1.3D-16, 1.9D-17, -7.6D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.817071 1 Xe dxz 24 -0.726268 1 Xe dxz + 32 0.401816 1 Xe dyz 26 -0.160602 1 Xe dyz + + Vector 23 Occ=1.000000D+00 E=-2.465825D+00 + MO Center= -6.5D-17, 1.7D-16, -3.7D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.818170 1 Xe dyz 26 -0.726707 1 Xe dyz + 30 -0.387052 1 Xe dxz 29 0.178331 1 Xe dxy + 24 0.154701 1 Xe dxz + + Vector 24 Occ=1.000000D+00 E=-7.690736D-01 + MO Center= -4.5D-16, 5.8D-17, -1.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.690474 1 Xe s 4 0.586864 1 Xe s + 6 -0.453585 1 Xe s 3 -0.281185 1 Xe s + + Vector 25 Occ=1.000000D+00 E=-3.685210D-01 + MO Center= -2.9D-15, 3.2D-15, -7.2D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.909928 1 Xe py 14 0.540450 1 Xe py + 11 0.243561 1 Xe py 20 0.231336 1 Xe py + 16 0.229095 1 Xe px + + Vector 26 Occ=1.000000D+00 E=-3.685210D-01 + MO Center= -5.8D-16, 3.6D-16, 4.8D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.831535 1 Xe pz 15 0.493889 1 Xe pz + 16 -0.435729 1 Xe px 13 -0.258800 1 Xe px + 12 0.222577 1 Xe pz 21 0.211405 1 Xe pz + + Vector 27 Occ=1.000000D+00 E=-3.685210D-01 + MO Center= -8.5D-15, 1.1D-14, 1.4D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.801160 1 Xe px 13 0.475848 1 Xe px + 18 0.434744 1 Xe pz 15 0.258216 1 Xe pz + 17 -0.230958 1 Xe py 10 0.214447 1 Xe px + 19 0.203683 1 Xe px + + Vector 28 Occ=0.000000D+00 E= 1.910469D-01 + MO Center= -1.9D-14, 2.1D-13, 1.0D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.004768 1 Xe s 5 1.736580 1 Xe s + 34 -1.256941 1 Xe dxx 37 -1.256941 1 Xe dyy + 39 -1.256941 1 Xe dzz 4 0.742764 1 Xe s + 28 0.672625 1 Xe dxx 31 0.672625 1 Xe dyy + 33 0.672625 1 Xe dzz 3 -0.388637 1 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.311762D-01 + MO Center= -3.2D-14, -4.0D-14, 1.9D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.828432 1 Xe pz 20 -0.822106 1 Xe py + 18 -0.753671 1 Xe pz 17 0.747916 1 Xe py + 19 -0.656008 1 Xe px 16 0.596808 1 Xe px + 15 -0.303527 1 Xe pz 14 0.301209 1 Xe py + 13 0.240353 1 Xe px + + Vector 30 Occ=0.000000D+00 E= 2.311762D-01 + MO Center= -5.0D-14, -1.6D-15, -3.0D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.019615 1 Xe px 16 0.927601 1 Xe px + 21 -0.865701 1 Xe pz 18 0.787576 1 Xe pz + 13 0.373574 1 Xe px 15 0.317182 1 Xe pz + 10 0.159594 1 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.311762D-01 + MO Center= 9.6D-14, -1.9D-13, -9.3D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.055080 1 Xe py 17 0.959866 1 Xe py + 21 -0.597301 1 Xe pz 19 0.567928 1 Xe px + 18 0.543398 1 Xe pz 16 -0.516676 1 Xe px + 14 0.386568 1 Xe py 15 0.218843 1 Xe pz + 13 -0.208082 1 Xe px 11 0.165145 1 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.272382D-01 + MO Center= 1.3D-14, 3.2D-15, 2.6D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.022213 1 Xe dxx 37 -0.717042 1 Xe dyy + 28 0.347208 1 Xe dxx 39 -0.305170 1 Xe dzz + 31 -0.243553 1 Xe dyy + + Vector 33 Occ=0.000000D+00 E= 3.272382D-01 + MO Center= 8.9D-15, 1.1D-14, -1.2D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.004159 1 Xe dzz 37 -0.766365 1 Xe dyy + 33 0.341076 1 Xe dzz 31 -0.260306 1 Xe dyy + 34 -0.237794 1 Xe dxx + + Vector 34 Occ=0.000000D+00 E= 3.272382D-01 + MO Center= -2.9D-15, -5.1D-15, 2.0D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.623165 1 Xe dxy 36 -0.799311 1 Xe dxz + 29 0.551330 1 Xe dxy 30 -0.271497 1 Xe dxz + 23 -0.195952 1 Xe dxy 38 0.175590 1 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.272382D-01 + MO Center= -2.2D-15, -2.0D-15, -4.0D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.600532 1 Xe dxz 35 0.740469 1 Xe dxy + 30 0.543642 1 Xe dxz 38 0.440903 1 Xe dyz + 29 0.251510 1 Xe dxy 24 -0.193219 1 Xe dxz + + Vector 36 Occ=0.000000D+00 E= 3.272382D-01 + MO Center= -1.5D-16, 5.3D-16, 1.8D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.754756 1 Xe dyz 32 0.596026 1 Xe dyz + 35 -0.348474 1 Xe dxy 36 -0.322169 1 Xe dxz + 26 -0.211837 1 Xe dyz + + Vector 37 Occ=0.000000D+00 E= 1.205537D+00 + MO Center= 5.1D-16, -1.3D-15, -8.9D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.793945 1 Xe s 34 -2.747403 1 Xe dxx + 37 -2.747403 1 Xe dyy 39 -2.747403 1 Xe dzz + 28 1.548730 1 Xe dxx 31 1.548730 1 Xe dyy + 33 1.548730 1 Xe dzz 5 -1.410258 1 Xe s + 4 1.336692 1 Xe s 2 -0.151878 1 Xe s + + + alpha - beta orbital overlaps + ----------------------------- - Task times cpu: 10.4s wall: 10.4s + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 9 7 10 + overlap 1.000 1.000 0.780 0.962 0.781 1.000 0.656 0.854 0.717 0.706 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 11 13 14 15 17 16 18 19 20 + overlap 0.787 0.705 0.788 0.734 1.000 0.736 0.831 0.889 0.996 0.997 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 23 22 24 25 27 26 28 30 31 + overlap 0.971 0.909 0.936 1.000 0.886 0.850 0.962 1.000 0.857 0.718 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 36 35 34 37 38 39 + overlap 0.661 0.988 0.988 0.784 0.857 0.848 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.56E-4 2.56E-4 2.57E-4 5.14E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.4 1.4 1.4 1.4 1.4 1.4 0.27 0.0 0.0 0.0 +dft:xcrho 45 52 55 0.13 0.14 0.14 0.13 0.14 0.14 2.54E-3 0.0 0.0 0.0 +dft:tabcd 45 52 55 0.18 0.19 0.20 0.19 0.19 0.20 3.68E-3 0.0 0.0 0.0 +dft:ebf 45 52 55 4.90E-2 4.97E-2 5.10E-2 4.86E-2 4.97E-2 5.17E-2 9.39E-4 0.0 0.0 0.0 +dft:excf 45 52 55 4.20E-2 4.70E-2 4.90E-2 4.41E-2 4.65E-2 4.89E-2 8.88E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.75E-3 2.00E-3 2.82E-3 2.82E-3 2.82E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.08E-5 4.17E-5 4.36E-5 8.73E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 1.60E-3 1.60E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 5.10E-3 5.10E-3 5.10E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.4 1.4 1.4 1.4 1.4 1.4 0.27 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.75E-3 4.00E-3 4.76E-3 4.85E-3 4.88E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 8.75E-3 1.10E-2 1.23E-2 1.24E-2 1.25E-2 1.25E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.5 1.5 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.00D-04s + + + Task times cpu: 1.6s wall: 1.6s + + + NWChem Input Module + ------------------- + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -40150,11 +71237,12 @@ set dft:direct F ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1.38e+04 1.38e+04 1.68e+05 1.81e+05 3.61e+04 0 0 4.16e+04 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 6.88e+08 1.58e+08 4.39e+08 0.00e+00 0.00e+00 3.33e+05 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 474552 bytes +calls: 1.99e+04 1.99e+04 1.50e+05 1.35e+05 2.27e+04 0 0 2.94e+04 +number of processes/call 1.28e+00 1.22e+00 1.63e+00 0.00e+00 0.00e+00 +bytes total: 6.00e+08 1.95e+08 2.77e+08 0.00e+00 0.00e+00 2.35e+05 +bytes remote: 3.69e+07 1.66e+07 2.88e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 766584 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -40163,25 +71251,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 23 49 + maximum number of blocks 23 54 current total bytes 0 0 - maximum total bytes 8468912 32216520 - maximum total K-bytes 8469 32217 - maximum total M-bytes 9 33 - - - NWChem Input Module - ------------------- - - - - - + maximum total bytes 2930968 32217464 + maximum total K-bytes 2931 32218 + maximum total M-bytes 3 33 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong @@ -40189,23 +71270,25 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- + + AUTHORS + ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, - J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, + S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. Wong, Z. Zhang. + A. T. Wong, Z. Zhang. - Total times cpu: 1740.9s wall: 1743.1s + Total times cpu: 150.8s wall: 154.1s diff --git a/QA/tests/nwxc_nwdft_3he/nwxc_nwdft_3he.nw b/QA/tests/nwxc_nwdft_3he/nwxc_nwdft_3he.nw index fe4c0e2295..48ba8c0238 100644 --- a/QA/tests/nwxc_nwdft_3he/nwxc_nwdft_3he.nw +++ b/QA/tests/nwxc_nwdft_3he/nwxc_nwdft_3he.nw @@ -23,6 +23,7 @@ basis end # LDA exchange +set "dft:pstat" T dft mult 3 @@ -178,7 +179,7 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs dft mult 3 @@ -337,7 +338,7 @@ dft mult 3 odft vectors input atomic - xc xm11 hfexch + xc xm11 hfexch cam 0.25 cam_alpha 0.428 cam_beta 0.572 end task dft energy @@ -354,7 +355,7 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs # meta-GGA exchange @@ -1102,7 +1103,7 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs dft mult 3 @@ -1181,4 +1182,4 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs diff --git a/QA/tests/nwxc_nwdft_3he/nwxc_nwdft_3he.out b/QA/tests/nwxc_nwdft_3he/nwxc_nwdft_3he.out index a162e39ff2..c7d38b37ac 100644 --- a/QA/tests/nwxc_nwdft_3he/nwxc_nwdft_3he.out +++ b/QA/tests/nwxc_nwdft_3he/nwxc_nwdft_3he.out @@ -1,6 +1,6 @@ -All connections between all procs tested: SUCCESS argument 1 = nwxc_nwdft_3he.nw - +All connections between all procs tested: SUCCESS + ============================== echo of input deck ============================== @@ -29,6 +29,7 @@ basis end # LDA exchange +set "dft:pstat" T dft mult 3 @@ -40,6 +41,14 @@ task dft energy # GGA exchange +dft + mult 3 + odft + vectors input atomic + xc becke86b +end +task dft energy + dft mult 3 odft @@ -149,8 +158,8 @@ dft mult 3 odft vectors input atomic - xc xbnl07 -# cam 0.5 cam_alpha 0.0 cam_beta 1.0 + xc xbnl07 hfexch + cam 0.5 cam_alpha 0.0 cam_beta 1.0 end task dft energy @@ -159,8 +168,8 @@ dft odft direct vectors input atomic - xc xcamb88 -# cam 0.33 cam_alpha 0.19 cam_beta 0.46 + xc xcamb88 hfexch + cam 0.33 cam_alpha 0.19 cam_beta 0.46 end task dft energy @@ -169,12 +178,12 @@ dft odft direct vectors input atomic - xc xcamlsd -# cam 0.3 cam_alpha 0.5 cam_beta 0.5 + xc xcamlsd hfexch + cam 0.3 cam_alpha 0.5 cam_beta 0.5 end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F #unset int:cando_txs @@ -230,7 +239,7 @@ dft mult 3 odft vectors input atomic - xc xrevpbe + xc revpbe end task dft energy @@ -238,7 +247,7 @@ dft mult 3 odft vectors input atomic - xc xrpbe + xc rpbe end task dft energy @@ -335,7 +344,8 @@ dft mult 3 odft vectors input atomic - xc xm11 + xc xm11 hfexch + cam 0.25 cam_alpha 0.428 cam_beta 0.572 end task dft energy @@ -345,11 +355,11 @@ dft odft vectors input atomic xc xwpbe 1.00 hfexch 1.00 -# cam 0.3 cam_alpha 0.00 cam_beta 1.00 + cam 0.3 cam_alpha 0.00 cam_beta 1.00 end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F #unset int:cando_txs @@ -876,7 +886,7 @@ dft mult 3 odft vectors input atomic - xc revpbe + xc revpbe cpbe96 end task dft energy @@ -884,7 +894,7 @@ dft mult 3 odft vectors input atomic - xc rpbe + xc rpbe cpbe96 end task dft energy @@ -980,7 +990,7 @@ dft mult 3 odft vectors input atomic - xc pkzb99 + xc xpkzb99 cpkzb99 end task dft energy @@ -988,7 +998,7 @@ dft mult 3 odft vectors input atomic - xc tpss03 + xc xtpss03 ctpss03 end task dft energy @@ -1097,7 +1107,7 @@ dft end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F #unset int:cando_txs @@ -1184,26 +1194,26 @@ set dft:direct F - - + + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + Copyright (c) 1994-2013 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -1220,19 +1230,19 @@ set dft:direct F --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-trunk/QA/../bin/LINUX64/nwchem - date = Thu Mar 13 19:10:21 2014 + program = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../bin/LINUX64/nwchem + date = Thu May 14 18:46:17 2015 - compiled = Thu_Mar_13_19:02:23_2014 - source = /home/d3y133/nwchem-dev/nwchem-trunk + compiled = Thu_May_14_18:45:55_2015 + source = /home/d3y133/nwchem-dev/nwchem-trunk-multivar nwchem branch = Development nwchem revision = 23985 ga revision = 10292 input = nwxc_nwdft_3he.nw prefix = nwxc_dat. - data base = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.db + data base = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -1250,37 +1260,37 @@ set dft:direct F Directory information --------------------- - - 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir - - - - + + 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 He 2.0000 0.00000000 0.00000000 0.00000000 - + Atomic Mass ----------- - + He 4.002600 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -1289,16 +1299,17 @@ set dft:direct F X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 1 geometry He 0.00000000 0.00000000 0.00000000 - + library name resolved from: environment - library file name is: + library file name is: < + /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../src/basis/libraries/> Basis "ao basis" -> "" (cartesian) ----- @@ -1309,13 +1320,13 @@ set dft:direct F 1 S 2.21388030E+02 0.002749 1 S 3.32619660E+01 0.020866 1 S 7.56165490E+00 0.097059 - + 2 S 2.08559900E+00 0.280729 - + 3 S 6.14339200E-01 0.474222 - + 4 S 1.82921200E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -1325,13 +1336,86 @@ set dft:direct F He user specified 4 4 4s - + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1349,12 +1433,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1366,7 +1449,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1381,7 +1464,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1390,17 +1473,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Slater Exchange (JC Slater, Phys.Rev. 81, 385 (1951) doi:10.1103/PhysRev.81.385) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -1409,44 +1487,51 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 - + Time after variat. SCF: 0.0 Time prior to 1st pass: 0.0 #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864872 + Heap Space remaining (MW): 12.94 12938652 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.8494861913 -1.85D+00 1.91D-01 1.54D-01 0.1 + d= 0,ls=0.0,diis 1 -1.8494861879 -1.85D+00 1.91D-01 1.54D-01 0.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.8731369813 -2.37D-02 9.92D-03 5.54D-04 0.1 + d= 0,ls=0.0,diis 2 -1.8731369782 -2.37D-02 9.92D-03 5.54D-04 0.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.8732211450 -8.42D-05 2.36D-05 1.44D-08 0.1 + d= 0,ls=0.0,diis 3 -1.8732211449 -8.42D-05 2.36D-05 1.44D-08 0.1 0.00D+00 0.00D+00 d= 0,ls=0.0,diis 4 -1.8732211463 -1.31D-09 3.11D-07 1.41D-12 0.1 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.873221146271 - One electron energy = -2.420074151285 - Coulomb energy = 1.313320150258 - Exchange-Corr. energy = -0.766467145245 + Total DFT energy = -1.873221146256 + One electron energy = -2.420074151281 + Coulomb energy = 1.313320150253 + Exchange-Corr. energy = -0.766467145228 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999207665 @@ -1454,68 +1539,68 @@ set dft:direct F Total iterative time = 0.0s - + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.003384D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.505329 1 He s 2 0.360131 1 He s 4 0.160555 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.879941D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.481603 1 He s 3 -0.962691 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.533853D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.270816 1 He s 2 -1.566928 1 He s 4 -0.967745 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.618391D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.969378 1 He s 1 -1.563924 1 He s 3 -1.200340 1 He s 4 0.393058 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -1529,25 +1614,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + Parallel integral file used 4 records with 0 large values - Parallel integral file used 1 records with 0 large values + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.71E-4 1.72E-4 1.74E-4 4.35E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.00E-3 4.50E-3 6.00E-3 1.73E-2 1.73E-2 1.73E-2 1.73E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.40E-2 3.75E-2 5.70E-2 7.74E-2 7.74E-2 7.74E-2 1.94E-2 0.0 0.0 0.0 +dft:xcrho 16 35 48 0.0 5.00E-4 1.00E-3 8.21E-4 9.43E-4 1.01E-3 2.10E-5 0.0 0.0 0.0 +dft:tabcd 16 35 48 0.0 2.50E-4 1.00E-3 3.95E-4 6.30E-4 1.20E-3 2.50E-5 0.0 0.0 0.0 +dft:ebf 16 35 48 9.99E-4 1.25E-3 2.00E-3 6.09E-4 8.24E-4 9.26E-4 1.93E-5 0.0 0.0 0.0 +dft:excf 16 35 48 0.0 0.0 0.0 2.88E-4 3.68E-4 4.04E-4 8.42E-6 0.0 0.0 0.0 +dft:diag 9 9 9 1.00E-3 1.00E-3 1.00E-3 2.35E-4 2.35E-4 2.35E-4 2.61E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.03E-5 3.15E-5 3.41E-5 8.52E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.39E-4 6.39E-4 6.40E-4 8.00E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.50E-3 3.00E-3 2.50E-3 2.50E-3 2.50E-3 6.25E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.50E-2 3.92E-2 5.90E-2 7.79E-2 7.79E-2 7.79E-2 1.95E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 0.0 0.0 1.29E-3 1.34E-3 1.37E-3 2.24E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.00E-3 2.00E-3 1.78E-3 1.83E-3 1.87E-3 1.87E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.30E-2 4.82E-2 6.90E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 +dft:total 1 1 1 4.00E-2 5.37E-2 7.40E-2 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.42D+02 + with a timing overhead of 1.45D-04s Task times cpu: 0.1s wall: 0.1s - - + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F T T F 0.000000 1.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1565,12 +1752,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1986 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -1582,7 +1768,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1597,7 +1783,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1606,17 +1792,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Becke88 Exchange (AD Becke, Phys.Rev.A 38, 3098 (1988) doi:10.1103/PhysRevA.38.3098) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -1625,112 +1806,119 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 - + Time after variat. SCF: 0.1 Time prior to 1st pass: 0.1 #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864872 + Heap Space remaining (MW): 12.94 12938606 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9462557537 -1.95D+00 2.02D-01 2.26D-01 0.1 + d= 0,ls=0.0,diis 1 -1.9450121837 -1.95D+00 2.03D-01 2.29D-01 0.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9782759628 -3.20D-02 9.76D-03 6.18D-04 0.1 + d= 0,ls=0.0,diis 2 -1.9772099427 -3.22D-02 1.03D-02 7.20D-04 0.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9783645160 -8.86D-05 1.95D-05 3.39D-08 0.2 + d= 0,ls=0.0,diis 3 -1.9773150349 -1.05D-04 4.43D-05 7.15D-08 0.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9783645197 -3.73D-09 1.40D-06 2.62D-11 0.2 + d= 0,ls=0.0,diis 4 -1.9773150405 -5.58D-09 2.66D-07 7.11D-13 0.1 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.978364519719 - One electron energy = -2.421569367111 - Coulomb energy = 1.325105073626 - Exchange-Corr. energy = -0.881900226234 + Total DFT energy = -1.977315040462 + One electron energy = -2.421704894149 + Coulomb energy = 1.325312070796 + Exchange-Corr. energy = -0.880922217109 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 1.999999209990 - - Total iterative time = 0.1s + Numeric. integr. density = 1.999999210806 + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.055731D+00 + + Vector 1 Occ=1.000000D+00 E=-1.056863D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.494106 1 He s 2 0.378460 1 He s - - Vector 2 Occ=1.000000D+00 E= 1.611831D-01 + 3 0.495435 1 He s 2 0.376987 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.622332D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.480881 1 He s 3 -0.946065 1 He s - - Vector 3 Occ=0.000000D+00 E= 2.500699D+00 + 4 1.480132 1 He s 3 -0.944558 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.494842D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.275878 1 He s 2 -1.551603 1 He s - 4 -0.970040 1 He s - - Vector 4 Occ=0.000000D+00 E= 1.600353D+01 + 3 2.276265 1 He s 2 -1.551595 1 He s + 4 -0.971226 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.599985D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.978233 1 He s 1 -1.562981 1 He s - 3 -1.208616 1 He s 4 0.395649 1 He s - - + 2 1.978462 1 He s 1 -1.562924 1 He s + 3 -1.208523 1 He s 4 0.395630 1 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -1744,25 +1932,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.67E-4 1.68E-4 1.71E-4 4.27E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.50E-2 1.50E-2 1.50E-2 1.50E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.80E-2 1.82E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 4.81E-3 0.0 0.0 0.0 +dft:xcrho 24 35 44 1.00E-3 1.50E-3 2.00E-3 1.04E-3 1.24E-3 1.37E-3 3.10E-5 0.0 0.0 0.0 +dft:tabcd 24 35 44 0.0 1.25E-3 3.00E-3 1.24E-3 1.61E-3 1.92E-3 4.35E-5 0.0 0.0 0.0 +dft:ebf 24 35 44 1.00E-3 2.50E-3 5.00E-3 1.88E-3 2.26E-3 2.50E-3 5.68E-5 0.0 0.0 0.0 +dft:excf 24 35 44 0.0 7.50E-4 2.00E-3 1.40E-3 1.65E-3 1.80E-3 4.10E-5 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 2.10E-4 2.11E-4 2.12E-4 2.36E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 9.99E-4 1.00E-3 1.00E-3 3.50E-5 3.63E-5 3.81E-5 9.54E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.38E-4 6.39E-4 6.40E-4 8.00E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.75E-3 2.00E-3 2.40E-3 2.40E-3 2.40E-3 6.00E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.00E-2 2.02E-2 2.10E-2 1.97E-2 1.97E-2 1.97E-2 4.92E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.75E-3 2.00E-3 1.25E-3 1.29E-3 1.30E-3 2.13E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 5.00E-4 1.00E-3 1.72E-3 1.74E-3 1.74E-3 1.74E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.80E-2 3.90E-2 4.00E-2 4.17E-2 4.17E-2 4.17E-2 4.17E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.30E-2 4.45E-2 4.50E-2 4.91E-2 4.91E-2 4.91E-2 4.91E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.42D+02 + with a timing overhead of 9.68D-05s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 1.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1780,12 +2070,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1988 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -1797,7 +2086,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1812,7 +2101,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1821,18 +2110,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.19430000 Hartree-Fock Exchange - 1.00000000 B97 Exchange (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -1841,112 +2124,438 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 - + Time after variat. SCF: 0.2 Time prior to 1st pass: 0.2 #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864872 + Heap Space remaining (MW): 12.94 12938652 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9395845174 -1.94D+00 1.89D-01 2.18D-01 0.2 + d= 0,ls=0.0,diis 1 -1.9462554751 -1.95D+00 2.02D-01 2.26D-01 0.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9719740839 -3.24D-02 1.46D-03 9.11D-05 0.2 + d= 0,ls=0.0,diis 2 -1.9782757075 -3.20D-02 9.76D-03 6.18D-04 0.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9719849123 -1.08D-05 1.02D-04 1.04D-07 0.3 + d= 0,ls=0.0,diis 3 -1.9783645160 -8.88D-05 1.95D-05 3.40D-08 0.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9719849259 -1.36D-08 3.42D-06 1.31D-10 0.3 + d= 0,ls=0.0,diis 4 -1.9783645197 -3.73D-09 1.41D-06 2.63D-11 0.2 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.971984925855 - One electron energy = -2.421174526850 - Coulomb energy = 1.325594128505 - Exchange-Corr. energy = -0.876404527510 + Total DFT energy = -1.978364519704 + One electron energy = -2.421569367506 + Coulomb energy = 1.325105073108 + Exchange-Corr. energy = -0.881900225307 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999209990 + + Total iterative time = 0.0s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.055731D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.494106 1 He s 2 0.378460 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.611831D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.480881 1 He s 3 -0.946065 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.500699D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.275878 1 He s 2 -1.551603 1 He s + 4 -0.970040 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.600353D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.978233 1 He s 1 -1.562981 1 He s + 3 -1.208616 1 He s 4 0.395649 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.64E-4 1.65E-4 1.68E-4 4.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.49E-2 1.49E-2 1.49E-2 1.49E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.80E-2 1.95E-2 2.10E-2 1.92E-2 1.92E-2 1.92E-2 4.79E-3 0.0 0.0 0.0 +dft:xcrho 28 35 48 0.0 7.50E-4 2.00E-3 1.06E-3 1.20E-3 1.34E-3 2.79E-5 0.0 0.0 0.0 +dft:tabcd 28 35 48 0.0 0.0 0.0 1.29E-3 1.48E-3 1.66E-3 3.46E-5 0.0 0.0 0.0 +dft:ebf 28 35 48 2.00E-3 3.00E-3 4.00E-3 1.96E-3 2.25E-3 2.55E-3 5.31E-5 0.0 0.0 0.0 +dft:excf 28 35 48 1.00E-3 2.75E-3 6.00E-3 1.40E-3 1.58E-3 1.78E-3 3.72E-5 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 2.08E-4 2.10E-4 2.13E-4 2.37E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.86E-5 2.93E-5 3.03E-5 7.57E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 9.99E-4 1.00E-3 1.00E-3 6.44E-4 6.44E-4 6.44E-4 8.05E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 2.38E-3 2.38E-3 2.38E-3 5.94E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.80E-2 1.95E-2 2.10E-2 1.96E-2 1.96E-2 1.96E-2 4.90E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 2.00E-3 2.00E-3 2.00E-3 1.24E-3 1.28E-3 1.29E-3 2.12E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 1.75E-3 2.00E-3 1.74E-3 1.75E-3 1.76E-3 1.76E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.80E-2 3.95E-2 4.10E-2 4.16E-2 4.16E-2 4.16E-2 4.16E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.20E-2 4.42E-2 4.50E-2 4.77E-2 4.77E-2 4.77E-2 4.77E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.42D+02 + with a timing overhead of 9.68D-05s + + + Task times cpu: 0.0s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.194300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F T T F 0.000000 1.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 + + #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.94 12938652 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9395845103 -1.94D+00 1.89D-01 2.18D-01 0.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9719740775 -3.24D-02 1.46D-03 9.11D-05 0.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9719849123 -1.08D-05 1.02D-04 1.04D-07 0.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9719849258 -1.36D-08 3.42D-06 1.31D-10 0.2 + 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -1.971984925842 + One electron energy = -2.421174526851 + Coulomb energy = 1.325594128483 + Exchange-Corr. energy = -0.876404527474 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999207529 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.141161D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496274 1 He s 2 0.388478 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.343855D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.484631 1 He s 3 -0.943921 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.590014D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.279313 1 He s 2 -1.556701 1 He s 4 -0.967331 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.623638D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.972630 1 He s 1 -1.563548 1 He s 3 -1.202918 1 He s 4 0.393563 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -1960,25 +2569,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + Parallel integral file used 4 records with 0 large values - Parallel integral file used 1 records with 0 large values + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.67E-4 1.68E-4 1.71E-4 4.27E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.50E-2 1.57E-2 1.60E-2 1.59E-2 1.59E-2 1.59E-2 1.59E-2 0.0 0.0 0.0 +dft: xc 4 4 4 3.70E-2 3.77E-2 3.90E-2 3.82E-2 3.82E-2 3.82E-2 9.54E-3 0.0 0.0 0.0 +dft:xcrho 24 34 44 1.00E-3 1.50E-3 3.00E-3 1.13E-3 1.21E-3 1.30E-3 2.94E-5 0.0 0.0 0.0 +dft:tabcd 24 34 44 0.0 1.00E-3 2.00E-3 1.37E-3 1.48E-3 1.57E-3 3.57E-5 0.0 0.0 0.0 +dft:ebf 24 34 44 0.0 3.00E-3 5.00E-3 2.03E-3 2.23E-3 2.39E-3 5.43E-5 0.0 0.0 0.0 +dft:excf 24 34 44 1.70E-2 1.90E-2 2.10E-2 1.89E-2 2.01E-2 2.10E-2 4.78E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 7.50E-4 1.00E-3 2.17E-4 2.19E-4 2.20E-4 2.45E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.81E-5 2.93E-5 3.10E-5 7.75E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.35E-4 6.36E-4 6.38E-4 7.98E-5 0.0 0.0 0.0 +dft:diis 4 4 4 0.0 7.50E-4 1.00E-3 2.37E-3 2.38E-3 2.38E-3 5.94E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 3.70E-2 3.85E-2 4.00E-2 3.86E-2 3.86E-2 3.86E-2 9.65E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.00E-3 1.00E-3 1.22E-3 1.27E-3 1.29E-3 2.11E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.00E-3 2.00E-3 1.86E-3 1.88E-3 1.88E-3 1.88E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.80E-2 5.97E-2 6.20E-2 6.16E-2 6.16E-2 6.16E-2 6.16E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.30E-2 6.47E-2 6.70E-2 6.79E-2 6.79E-2 6.79E-2 6.79E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s Task times cpu: 0.1s wall: 0.1s - - + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F T T F 0.000000 1.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1996,12 +2707,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -2013,7 +2724,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2028,7 +2739,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2037,18 +2748,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-1 Exchange (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -2057,112 +2762,119 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 - + Time after variat. SCF: 0.3 Time prior to 1st pass: 0.3 #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864872 + Heap Space remaining (MW): 12.94 12938652 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9425738508 -1.94D+00 1.89D-01 2.22D-01 0.3 + d= 0,ls=0.0,diis 1 -1.9425738439 -1.94D+00 1.89D-01 2.22D-01 0.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9753332283 -3.28D-02 1.94D-03 1.09D-04 0.4 + d= 0,ls=0.0,diis 2 -1.9753332220 -3.28D-02 1.94D-03 1.09D-04 0.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9753465696 -1.33D-05 1.01D-04 9.22D-08 0.4 + d= 0,ls=0.0,diis 3 -1.9753465696 -1.33D-05 1.01D-04 9.22D-08 0.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9753465821 -1.25D-08 3.71D-06 1.42D-10 0.4 + d= 0,ls=0.0,diis 4 -1.9753465821 -1.25D-08 3.71D-06 1.42D-10 0.3 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.975346582114 - One electron energy = -2.421219582049 - Coulomb energy = 1.326059613267 - Exchange-Corr. energy = -0.880186613332 + Total DFT energy = -1.975346582101 + One electron energy = -2.421219582052 + Coulomb energy = 1.326059613251 + Exchange-Corr. energy = -0.880186613299 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999207762 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.150391D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496906 1 He s 2 0.388856 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.319281D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.484566 1 He s 3 -0.942669 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.593167D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.279733 1 He s 2 -1.556446 1 He s 4 -0.967683 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.624310D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.972768 1 He s 1 -1.563513 1 He s 3 -1.202844 1 He s 4 0.393523 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -2176,25 +2888,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + Parallel integral file used 4 records with 0 large values - Parallel integral file used 1 records with 0 large values + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.70E-4 1.71E-4 1.73E-4 4.33E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.50E-2 1.60E-2 1.57E-2 1.57E-2 1.57E-2 1.57E-2 0.0 0.0 0.0 +dft: xc 4 4 4 3.80E-2 3.85E-2 3.90E-2 3.82E-2 3.82E-2 3.82E-2 9.54E-3 0.0 0.0 0.0 +dft:xcrho 20 34 40 0.0 1.50E-3 2.00E-3 1.10E-3 1.22E-3 1.31E-3 3.28E-5 0.0 0.0 0.0 +dft:tabcd 20 34 40 0.0 7.50E-4 1.00E-3 1.34E-3 1.47E-3 1.56E-3 3.89E-5 0.0 0.0 0.0 +dft:ebf 20 34 40 1.00E-3 1.75E-3 2.00E-3 2.08E-3 2.24E-3 2.38E-3 5.96E-5 0.0 0.0 0.0 +dft:excf 20 34 40 1.90E-2 2.00E-2 2.30E-2 1.91E-2 2.01E-2 2.11E-2 5.27E-4 0.0 0.0 0.0 +dft:diag 9 9 9 1.00E-3 1.00E-3 1.00E-3 2.12E-4 2.13E-4 2.14E-4 2.38E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.10E-5 3.12E-5 3.19E-5 7.99E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.36E-4 6.37E-4 6.38E-4 7.98E-5 0.0 0.0 0.0 +dft:diis 4 4 4 0.0 7.50E-4 1.00E-3 2.37E-3 2.37E-3 2.37E-3 5.93E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 3.90E-2 3.95E-2 4.00E-2 3.86E-2 3.86E-2 3.86E-2 9.66E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.00E-3 1.00E-3 1.23E-3 1.28E-3 1.30E-3 2.13E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 1.75E-3 2.00E-3 2.32E-3 2.34E-3 2.34E-3 2.34E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.80E-2 5.97E-2 6.10E-2 6.19E-2 6.19E-2 6.19E-2 6.19E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.30E-2 6.45E-2 6.60E-2 6.83E-2 6.83E-2 6.83E-2 6.83E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s Task times cpu: 0.1s wall: 0.1s - - + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 1.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2212,12 +3026,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + mPW91 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -2229,7 +3042,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2244,7 +3057,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2253,17 +3066,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 MPW91 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem.A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -2272,112 +3080,119 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 - + Time after variat. SCF: 0.4 Time prior to 1st pass: 0.4 #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864872 + Heap Space remaining (MW): 12.94 12938606 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9439022321 -1.94D+00 2.02D-01 2.27D-01 0.5 + d= 0,ls=0.0,diis 1 -1.9439022321 -1.94D+00 2.02D-01 2.27D-01 0.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9759100468 -3.20D-02 9.94D-03 6.54D-04 0.5 + d= 0,ls=0.0,diis 2 -1.9759100445 -3.20D-02 9.94D-03 6.54D-04 0.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9760043533 -9.43D-05 2.08D-05 3.83D-08 0.5 + d= 0,ls=0.0,diis 3 -1.9760043532 -9.43D-05 2.06D-05 3.83D-08 0.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9760043567 -3.50D-09 9.35D-07 1.56D-11 0.5 + d= 0,ls=0.0,diis 4 -1.9760043567 -3.50D-09 9.40D-07 1.57D-11 0.4 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.976004356749 - One electron energy = -2.421657504026 - Coulomb energy = 1.325102560349 - Exchange-Corr. energy = -0.879449413072 + Total DFT energy = -1.976004356734 + One electron energy = -2.421657504594 + Coulomb energy = 1.325102559439 + Exchange-Corr. energy = -0.879449411579 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999210452 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.056291D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.495006 1 He s 2 0.377646 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.621942D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.480465 1 He s 3 -0.945213 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.498565D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.276083 1 He s 2 -1.551761 1 He s 4 -0.970711 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.600249D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.978229 1 He s 1 -1.562972 1 He s 3 -1.208528 1 He s 4 0.395640 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -2391,25 +3206,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + Parallel integral file used 4 records with 0 large values - Parallel integral file used 1 records with 0 large values + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.70E-4 1.72E-4 1.73E-4 4.33E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.52E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.80E-2 1.90E-2 2.00E-2 2.02E-2 2.02E-2 2.02E-2 5.06E-3 0.0 0.0 0.0 +dft:xcrho 20 35 44 0.0 5.00E-4 1.00E-3 1.08E-3 1.21E-3 1.34E-3 3.04E-5 0.0 0.0 0.0 +dft:tabcd 20 35 44 1.00E-3 2.00E-3 3.00E-3 1.28E-3 1.49E-3 1.67E-3 3.79E-5 0.0 0.0 0.0 +dft:ebf 20 35 44 1.00E-3 2.00E-3 3.00E-3 1.91E-3 2.26E-3 2.54E-3 5.78E-5 0.0 0.0 0.0 +dft:excf 20 35 44 2.00E-3 3.25E-3 4.00E-3 2.11E-3 2.50E-3 2.78E-3 6.33E-5 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 2.29E-4 2.30E-4 2.32E-4 2.57E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.96E-5 2.96E-5 2.98E-5 7.45E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 2.00E-3 2.00E-3 2.00E-3 6.50E-4 6.52E-4 6.53E-4 8.16E-5 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.25E-3 4.00E-3 2.39E-3 2.39E-3 2.39E-3 5.99E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.80E-2 1.90E-2 2.00E-2 2.07E-2 2.07E-2 2.07E-2 5.17E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 3.00E-3 3.00E-3 3.00E-3 1.25E-3 1.29E-3 1.30E-3 2.14E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.50E-3 3.00E-3 2.90E-3 2.92E-3 2.92E-3 2.92E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.00E-2 4.12E-2 4.30E-2 4.43E-2 4.43E-2 4.43E-2 4.43E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.60E-2 4.72E-2 4.90E-2 5.14E-2 5.14E-2 5.14E-2 5.14E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.42D+02 + with a timing overhead of 1.21D-04s Task times cpu: 0.1s wall: 0.1s - - + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.051510 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F T F 0.000000 1.431690 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2427,12 +3344,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Slater Exchange Functional 1.052 local + OPTX Exchange Functional 1.432 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -2444,7 +3361,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2459,7 +3376,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2468,17 +3385,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -2487,112 +3399,119 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 - - Time after variat. SCF: 0.5 - Time prior to 1st pass: 0.5 + + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864872 + Heap Space remaining (MW): 12.94 12938652 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9485928248 -1.95D+00 1.92D-01 2.19D-01 0.6 + d= 0,ls=0.0,diis 1 -1.9485928160 -1.95D+00 1.92D-01 2.19D-01 0.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9816973783 -3.31D-02 5.19D-03 1.56D-04 0.6 + d= 0,ls=0.0,diis 2 -1.9816973703 -3.31D-02 5.19D-03 1.56D-04 0.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9817160845 -1.87D-05 6.46D-05 2.05D-07 0.6 + d= 0,ls=0.0,diis 3 -1.9817160844 -1.87D-05 6.46D-05 2.05D-07 0.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9817161020 -1.75D-08 1.50D-06 9.66D-11 0.6 + d= 0,ls=0.0,diis 4 -1.9817161019 -1.75D-08 1.50D-06 9.66D-11 0.4 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.981716101961 - One electron energy = -2.420670398505 - Coulomb energy = 1.326346969713 - Exchange-Corr. energy = -0.887392673169 + Total DFT energy = -1.981716101946 + One electron energy = -2.420670398491 + Coulomb energy = 1.326346969665 + Exchange-Corr. energy = -0.887392673120 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999205405 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.049698D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.479059 1 He s 2 0.394390 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.532310D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.485003 1 He s 3 -0.952454 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.538140D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.276946 1 He s 2 -1.551905 1 He s 4 -0.963590 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.607530D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.975190 1 He s 1 -1.563507 1 He s 3 -1.207645 1 He s 4 0.395185 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -2606,25 +3525,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + Parallel integral file used 4 records with 0 large values - Parallel integral file used 1 records with 0 large values + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.74E-4 1.75E-4 1.76E-4 4.40E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.42E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.70E-2 1.72E-2 1.80E-2 1.91E-2 1.91E-2 1.91E-2 4.76E-3 0.0 0.0 0.0 +dft:xcrho 20 34 48 0.0 5.00E-4 2.00E-3 1.07E-3 1.20E-3 1.33E-3 2.77E-5 0.0 0.0 0.0 +dft:tabcd 20 34 48 0.0 1.25E-3 2.00E-3 1.32E-3 1.49E-3 1.66E-3 3.46E-5 0.0 0.0 0.0 +dft:ebf 20 34 48 1.00E-3 2.25E-3 3.00E-3 2.01E-3 2.24E-3 2.49E-3 5.19E-5 0.0 0.0 0.0 +dft:excf 20 34 48 1.00E-3 1.25E-3 2.00E-3 1.44E-3 1.59E-3 1.76E-3 3.67E-5 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 2.11E-4 2.12E-4 2.13E-4 2.37E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.81E-5 2.93E-5 3.00E-5 7.51E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 1.00E-3 1.00E-3 1.00E-3 6.40E-4 6.40E-4 6.41E-4 8.01E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 2.38E-3 2.38E-3 2.38E-3 5.95E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.80E-2 1.82E-2 1.90E-2 1.95E-2 1.95E-2 1.95E-2 4.88E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 3.00E-3 3.25E-3 4.00E-3 1.25E-3 1.29E-3 1.31E-3 2.14E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 2.85E-3 2.86E-3 2.87E-3 2.87E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.80E-2 3.92E-2 4.10E-2 4.31E-2 4.31E-2 4.31E-2 4.31E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.40E-2 4.55E-2 4.80E-2 5.04E-2 5.04E-2 5.05E-2 5.05E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s Task times cpu: 0.1s wall: 0.1s - - + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F T T F 0.000000 1.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2642,12 +3663,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Perdew 1991 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -2659,7 +3679,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2674,7 +3694,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2683,17 +3703,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PW91 Exchange (JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, C. Fiolhais, Phys.Rev. B 46, 6671 (1992) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -2702,112 +3717,119 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 - - Time after variat. SCF: 0.6 - Time prior to 1st pass: 0.6 + + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864872 + Heap Space remaining (MW): 12.94 12938652 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9401879381 -1.94D+00 2.03D-01 2.25D-01 0.7 + d= 0,ls=0.0,diis 1 -1.9401879381 -1.94D+00 2.03D-01 2.25D-01 0.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9720367911 -3.18D-02 1.01D-02 6.85D-04 0.7 + d= 0,ls=0.0,diis 2 -1.9720367911 -3.18D-02 1.01D-02 6.85D-04 0.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9721359740 -9.92D-05 3.04D-05 4.63D-08 0.7 + d= 0,ls=0.0,diis 3 -1.9721359740 -9.92D-05 3.04D-05 4.63D-08 0.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9721359779 -3.84D-09 4.56D-07 5.07D-12 0.7 + d= 0,ls=0.0,diis 4 -1.9721359779 -3.84D-09 4.56D-07 5.07D-12 0.5 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.972135977875 + Total DFT energy = -1.972135977860 One electron energy = -2.421732974685 - Coulomb energy = 1.324920650405 - Exchange-Corr. energy = -0.875323653595 + Coulomb energy = 1.324920650418 + Exchange-Corr. energy = -0.875323653594 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999210868 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.055750D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.495977 1 He s 2 0.376595 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.636353D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.480061 1 He s 3 -0.944656 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.497233D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.276231 1 He s 2 -1.552180 1 He s 4 -0.971335 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.600502D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.978061 1 He s 1 -1.562982 1 He s 3 -1.208288 1 He s 4 0.395583 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -2821,25 +3843,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.75E-4 1.76E-4 1.77E-4 4.43E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.70E-2 1.80E-2 1.90E-2 1.99E-2 1.99E-2 1.99E-2 4.98E-3 0.0 0.0 0.0 +dft:xcrho 24 34 44 9.99E-4 1.50E-3 2.00E-3 1.11E-3 1.20E-3 1.32E-3 2.99E-5 0.0 0.0 0.0 +dft:tabcd 24 34 44 0.0 1.75E-3 3.00E-3 1.34E-3 1.48E-3 1.62E-3 3.69E-5 0.0 0.0 0.0 +dft:ebf 24 34 44 2.00E-3 2.75E-3 3.00E-3 2.04E-3 2.23E-3 2.45E-3 5.56E-5 0.0 0.0 0.0 +dft:excf 24 34 44 1.00E-3 1.75E-3 3.00E-3 2.26E-3 2.50E-3 2.74E-3 6.24E-5 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 2.10E-4 2.11E-4 2.13E-4 2.36E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.91E-5 2.98E-5 3.10E-5 7.75E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.35E-4 6.38E-4 6.42E-4 8.03E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.75E-3 3.00E-3 2.39E-3 2.39E-3 2.39E-3 5.97E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.80E-2 1.90E-2 2.00E-2 2.04E-2 2.04E-2 2.04E-2 5.09E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.75E-3 2.00E-3 1.24E-3 1.28E-3 1.29E-3 2.12E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.50E-3 3.00E-3 2.85E-3 2.87E-3 2.87E-3 2.87E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.00E-2 4.15E-2 4.30E-2 4.40E-2 4.40E-2 4.40E-2 4.40E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.40E-2 4.72E-2 5.00E-2 5.16E-2 5.16E-2 5.16E-2 5.16E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F T T F 0.000000 1.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2857,12 +3981,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PW6B95 GGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -2874,7 +3997,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2889,7 +4012,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2898,17 +4021,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PW6B95 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -2917,112 +4035,119 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 - - Time after variat. SCF: 0.7 - Time prior to 1st pass: 0.7 + + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864872 + Heap Space remaining (MW): 12.94 12938606 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9572837461 -1.96D+00 2.06D-01 2.40D-01 0.8 + d= 0,ls=0.0,diis 1 -1.9572837460 -1.96D+00 2.06D-01 2.40D-01 0.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9906334150 -3.33D-02 1.04D-02 7.49D-04 0.8 + d= 0,ls=0.0,diis 2 -1.9906334150 -3.33D-02 1.04D-02 7.49D-04 0.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9907411240 -1.08D-04 3.22D-05 5.70D-08 0.8 + d= 0,ls=0.0,diis 3 -1.9907411240 -1.08D-04 3.22D-05 5.70D-08 0.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9907411283 -4.26D-09 4.63D-07 5.28D-12 0.8 + d= 0,ls=0.0,diis 4 -1.9907411283 -4.26D-09 4.63D-07 5.28D-12 0.5 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.990741128293 + Total DFT energy = -1.990741128278 One electron energy = -2.421911155718 - Coulomb energy = 1.326850921106 - Exchange-Corr. energy = -0.895680893680 + Coulomb energy = 1.326850921119 + Exchange-Corr. energy = -0.895680893679 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999211796 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.067088D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.495436 1 He s 2 0.378395 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.590267D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.479452 1 He s 3 -0.940961 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.487349D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.277136 1 He s 2 -1.549682 1 He s 4 -0.972483 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.596899D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.979668 1 He s 1 -1.562792 1 He s 3 -1.209687 1 He s 4 0.396045 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -3036,25 +4161,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.66E-4 1.68E-4 1.69E-4 4.23E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.52E-2 1.52E-2 1.52E-2 1.52E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.70E-2 1.85E-2 1.90E-2 2.05E-2 2.05E-2 2.05E-2 5.12E-3 0.0 0.0 0.0 +dft:xcrho 24 35 48 2.00E-3 2.75E-3 3.00E-3 1.09E-3 1.23E-3 1.40E-3 2.92E-5 0.0 0.0 0.0 +dft:tabcd 24 35 48 0.0 1.25E-3 2.00E-3 1.32E-3 1.48E-3 1.72E-3 3.59E-5 0.0 0.0 0.0 +dft:ebf 24 35 48 9.99E-4 1.25E-3 2.00E-3 1.95E-3 2.24E-3 2.57E-3 5.36E-5 0.0 0.0 0.0 +dft:excf 24 35 48 1.00E-3 2.25E-3 3.00E-3 1.94E-3 2.21E-3 2.50E-3 5.22E-5 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 2.50E-4 1.00E-3 2.12E-4 2.14E-4 2.16E-4 2.40E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.88E-5 2.96E-5 3.08E-5 7.69E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.37E-4 6.38E-4 6.39E-4 7.99E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 2.39E-3 2.39E-3 2.39E-3 5.98E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.80E-2 1.92E-2 2.00E-2 2.09E-2 2.09E-2 2.09E-2 5.24E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 0.0 0.0 1.23E-3 1.27E-3 1.29E-3 2.11E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.75E-3 3.00E-3 2.83E-3 2.85E-3 2.86E-3 2.86E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.80E-2 4.00E-2 4.20E-2 4.44E-2 4.44E-2 4.45E-2 4.45E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.30E-2 4.62E-2 4.90E-2 5.22E-2 5.22E-2 5.22E-2 5.22E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.42D+02 + with a timing overhead of 1.45D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F T T F 0.000000 1.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3072,12 +4299,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PWB6K GGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -3089,7 +4315,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3104,7 +4330,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3113,17 +4339,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PWB6K Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -3132,112 +4353,119 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 - - Time after variat. SCF: 0.9 - Time prior to 1st pass: 0.9 + + Time after variat. SCF: 0.6 + Time prior to 1st pass: 0.6 #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864872 + Heap Space remaining (MW): 12.94 12938606 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9550847866 -1.96D+00 2.07D-01 2.39D-01 0.9 + d= 0,ls=0.0,diis 1 -1.9550847866 -1.96D+00 2.07D-01 2.39D-01 0.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9883714052 -3.33D-02 1.05D-02 7.84D-04 0.9 + d= 0,ls=0.0,diis 2 -1.9883714052 -3.33D-02 1.05D-02 7.84D-04 0.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9884845100 -1.13D-04 4.62D-05 6.99D-08 0.9 + d= 0,ls=0.0,diis 3 -1.9884845100 -1.13D-04 4.62D-05 6.99D-08 0.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9884845150 -5.07D-09 1.23D-07 4.71D-13 1.0 + d= 0,ls=0.0,diis 4 -1.9884845150 -5.07D-09 1.23D-07 4.71D-13 0.6 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.988484515044 + Total DFT energy = -1.988484515029 One electron energy = -2.421987141949 - Coulomb energy = 1.326791539421 - Exchange-Corr. energy = -0.893288912516 + Coulomb energy = 1.326791539435 + Exchange-Corr. energy = -0.893288912515 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999212209 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.067255D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496271 1 He s 2 0.377557 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.599891D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.479066 1 He s 3 -0.940282 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.485539D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.277309 1 He s 2 -1.549918 1 He s 4 -0.973088 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.596919D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.979609 1 He s 1 -1.562790 1 He s 3 -1.209547 1 He s 4 0.396018 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -3251,26 +4479,129 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + Parallel integral file used 4 records with 0 large values - Parallel integral file used 1 records with 0 large values + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 7.49E-4 1.00E-3 1.75E-4 1.77E-4 1.78E-4 4.45E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.30E-2 1.42E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.60E-2 1.77E-2 1.90E-2 2.01E-2 2.01E-2 2.01E-2 5.02E-3 0.0 0.0 0.0 +dft:xcrho 24 35 48 1.00E-3 2.00E-3 3.00E-3 1.09E-3 1.21E-3 1.34E-3 2.80E-5 0.0 0.0 0.0 +dft:tabcd 24 35 48 1.00E-3 2.00E-3 3.00E-3 1.31E-3 1.49E-3 1.70E-3 3.55E-5 0.0 0.0 0.0 +dft:ebf 24 35 48 1.00E-3 1.75E-3 2.00E-3 2.02E-3 2.25E-3 2.53E-3 5.26E-5 0.0 0.0 0.0 +dft:excf 24 35 48 1.00E-3 1.50E-3 2.00E-3 1.94E-3 2.16E-3 2.41E-3 5.02E-5 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 2.10E-4 2.12E-4 2.14E-4 2.38E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.91E-5 3.00E-5 3.17E-5 7.93E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 7.50E-4 1.00E-3 6.43E-4 6.44E-4 6.44E-4 8.06E-5 0.0 0.0 0.0 +dft:diis 4 4 4 9.99E-4 1.75E-3 2.00E-3 2.39E-3 2.39E-3 2.39E-3 5.97E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.70E-2 1.85E-2 1.90E-2 2.06E-2 2.06E-2 2.06E-2 5.14E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.75E-3 2.00E-3 1.23E-3 1.27E-3 1.29E-3 2.11E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.75E-3 3.00E-3 2.85E-3 2.86E-3 2.87E-3 2.87E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.60E-2 4.10E-2 4.30E-2 4.42E-2 4.42E-2 4.42E-2 4.42E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.20E-2 4.72E-2 5.10E-2 5.23E-2 5.23E-2 5.23E-2 5.23E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.42D+02 + with a timing overhead of 1.21D-04s Task times cpu: 0.1s wall: 0.1s - - + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F T F F 0.000000 1.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3289,19 +4620,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + LC-BNL 2007 Exchange Functional 1.000 local + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.50 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -3313,7 +4644,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3328,7 +4659,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3337,25 +4668,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 BNL Exchange (R Baer, D Neuhauser, E Livshits, Phys.Chem.Chem.Phys. 9, 2932 (2007) doi:10.1039/B617919C) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.50 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -3364,105 +4682,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 0.6 + Time prior to 1st pass: 0.6 - Time after variat. SCF: 1.0 - Time prior to 1st pass: 1.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996173 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.8958042830 -1.90D+00 1.69D-01 1.59D-01 1.0 + d= 0,ls=0.0,diis 1 -1.8958042830 -1.90D+00 1.69D-01 1.59D-01 0.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9202510907 -2.44D-02 1.55D-02 9.08D-04 1.0 + d= 0,ls=0.0,diis 2 -1.9202510904 -2.44D-02 1.55D-02 9.08D-04 0.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9204087639 -1.58D-04 3.63D-04 6.28D-07 1.1 + d= 0,ls=0.0,diis 3 -1.9204087639 -1.58D-04 3.64D-04 6.28D-07 0.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9204088565 -9.26D-08 2.02D-05 1.86D-09 1.1 + d= 0,ls=0.0,diis 4 -1.9204088565 -9.26D-08 2.02D-05 1.86D-09 0.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9204088568 -3.13D-10 1.79D-07 1.16D-12 1.1 + d= 0,ls=0.0,diis 5 -1.9204088568 -3.15D-10 1.79D-07 1.16D-12 0.6 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F Total DFT energy = -1.920408856815 - One electron energy = -2.420550528332 - Coulomb energy = 1.314676017751 - Exchange-Corr. energy = -0.814534346235 + One electron energy = -2.420550507933 + Coulomb energy = 1.314675910735 + Exchange-Corr. energy = -0.814534259617 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 1.999999209086 - - Total iterative time = 0.2s + Numeric. integr. density = 1.999999209085 + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.268886D+00 + + Vector 1 Occ=1.000000D+00 E=-1.268885D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.523084 1 He s 2 0.363979 1 He s - - Vector 2 Occ=1.000000D+00 E= 4.089269D-02 + + Vector 2 Occ=1.000000D+00 E= 4.089275D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.483218 1 He s 3 -0.948494 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.738451D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.274373 1 He s 2 -1.569277 1 He s + 3 2.274373 1 He s 2 -1.569278 1 He s 4 -0.970251 1 He s - - Vector 4 Occ=0.000000D+00 E= 1.643462D+01 + + Vector 4 Occ=0.000000D+00 E= 1.643463D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.967061 1 He s 1 -1.564078 1 He s - 3 -1.197300 1 He s 4 0.391934 1 He s - - + 2 1.967060 1 He s 1 -1.564078 1 He s + 3 -1.197299 1 He s 4 0.391934 1 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -3476,23 +4798,126 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.15E-4 2.16E-4 2.17E-4 4.34E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.50E-2 1.55E-2 1.60E-2 1.61E-2 1.61E-2 1.62E-2 1.62E-2 0.0 0.0 0.0 +dft: xc 5 5 5 1.20E-2 1.32E-2 1.40E-2 1.53E-2 1.53E-2 1.53E-2 3.07E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 0.0 1.25E-3 3.00E-3 6.24E-4 6.32E-4 6.43E-4 1.29E-5 0.0 0.0 0.0 +dft:tabcd 35 42 50 0.0 5.00E-4 1.00E-3 4.69E-4 4.77E-4 4.91E-4 9.82E-6 0.0 0.0 0.0 +dft:ebf 35 42 50 0.0 2.50E-4 9.99E-4 8.97E-4 9.27E-4 9.51E-4 1.90E-5 0.0 0.0 0.0 +dft:excf 35 42 50 3.00E-3 4.00E-3 5.00E-3 4.69E-3 4.89E-3 5.28E-3 1.06E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.41E-4 2.41E-4 2.42E-4 2.20E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.39E-5 3.56E-5 3.81E-5 7.63E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 7.84E-4 7.86E-4 7.87E-4 7.87E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 2.91E-3 2.91E-3 2.91E-3 5.81E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.30E-2 1.42E-2 1.50E-2 1.59E-2 1.59E-2 1.59E-2 3.18E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.00E-3 1.00E-3 1.50E-3 1.54E-3 1.56E-3 2.06E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.50E-3 3.00E-3 2.78E-3 2.80E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.70E-2 3.82E-2 4.10E-2 4.11E-2 4.11E-2 4.11E-2 4.11E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.20E-2 4.37E-2 4.70E-2 4.86E-2 4.86E-2 4.86E-2 4.86E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F T T F 0.000000 1.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3511,19 +4936,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + Range-Separation Parameters --------------------------- Alpha : 0.19 Beta : 0.46 Gamma : 0.33 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -3535,7 +4960,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3550,7 +4975,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3559,25 +4984,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-B88 Exchange (T Yanai, DP Tew, NC Handy, Chem.Phys.Lett. 393, 51 (2004) doi:10.1016/j.cplett.2004.06.011) - - Range-Separation Parameters - --------------------------- - Alpha : 0.19 - Beta : 0.46 - Gamma : 0.33 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -3586,103 +4998,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 0.7 + Time prior to 1st pass: 0.7 - Time after variat. SCF: 1.1 - Time prior to 1st pass: 1.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996173 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9324991912 -1.93D+00 1.86D-01 2.14D-01 1.2 + d= 0,ls=0.0,diis 1 -1.9324990937 -1.93D+00 1.86D-01 2.14D-01 0.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9638688139 -3.14D-02 8.85D-03 4.22D-04 1.2 + d= 0,ls=0.0,diis 2 -1.9638687247 -3.14D-02 8.85D-03 4.22D-04 0.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9639346319 -6.58D-05 4.92D-05 5.12D-08 1.2 + d= 0,ls=0.0,diis 3 -1.9639346319 -6.59D-05 4.91D-05 5.12D-08 0.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9639346346 -2.71D-09 3.32D-06 3.21D-11 1.2 + d= 0,ls=0.0,diis 4 -1.9639346346 -2.70D-09 3.32D-06 3.20D-11 0.7 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F Total DFT energy = -1.963934634643 - One electron energy = -2.421939367656 - Coulomb energy = 1.324629484409 - Exchange-Corr. energy = -0.866624751396 + One electron energy = -2.421939367741 + Coulomb energy = 1.324629484209 + Exchange-Corr. energy = -0.866624751110 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999211368 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.224273D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.508426 1 He s 2 0.379398 1 He s - + Vector 2 Occ=1.000000D+00 E= 8.233138D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.481461 1 He s 3 -0.936327 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.640841D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.280538 1 He s 2 -1.559162 1 He s 4 -0.973018 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.630064D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.972202 1 He s 1 -1.563480 1 He s 3 -1.201455 1 He s 4 0.393213 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -3696,23 +5112,126 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.66E-4 1.67E-4 1.68E-4 4.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.50E-2 1.50E-2 1.50E-2 1.61E-2 1.61E-2 1.61E-2 1.61E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.30E-2 1.37E-2 1.50E-2 1.52E-2 1.52E-2 1.52E-2 3.79E-3 0.0 0.0 0.0 +dft:xcrho 28 34 36 0.0 1.00E-3 2.00E-3 1.09E-3 1.11E-3 1.15E-3 3.20E-5 0.0 0.0 0.0 +dft:tabcd 28 34 36 9.99E-4 1.25E-3 2.00E-3 1.44E-3 1.48E-3 1.51E-3 4.19E-5 0.0 0.0 0.0 +dft:ebf 28 34 36 9.99E-4 2.00E-3 3.00E-3 2.05E-3 2.10E-3 2.18E-3 6.04E-5 0.0 0.0 0.0 +dft:excf 28 34 36 1.00E-3 1.75E-3 2.00E-3 3.12E-3 3.22E-3 3.32E-3 9.23E-5 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.97E-4 1.98E-4 1.99E-4 2.21E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 1.00E-3 1.00E-3 1.00E-3 3.03E-5 3.62E-5 4.01E-5 1.00E-5 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.16E-4 6.17E-4 6.18E-4 7.72E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.75E-3 2.00E-3 2.34E-3 2.34E-3 2.34E-3 5.84E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.40E-2 1.47E-2 1.60E-2 1.56E-2 1.56E-2 1.56E-2 3.90E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 0.0 0.0 1.20E-3 1.25E-3 1.26E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 2.78E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.40E-2 3.57E-2 3.80E-2 3.96E-2 3.96E-2 3.96E-2 3.96E-2 0.0 0.0 0.0 +dft:total 1 1 1 3.90E-2 4.12E-2 4.40E-2 4.71E-2 4.71E-2 4.71E-2 4.71E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F T F F 0.000000 1.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3731,19 +5250,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + CAM-LSD Exchange Functional 1.000 local + Range-Separation Parameters --------------------------- Alpha : 0.50 Beta : 0.50 Gamma : 0.30 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -3755,7 +5274,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3770,7 +5289,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3779,25 +5298,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-LSD Exchange (T Yanai, DP Tew, NC Handy, Chem.Phys.Lett. 393, 51 (2004) doi:10.1016/j.cplett.2004.06.011) - - Range-Separation Parameters - --------------------------- - Alpha : 0.50 - Beta : 0.50 - Gamma : 0.30 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -3806,103 +5312,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 0.7 + Time prior to 1st pass: 0.7 - Time after variat. SCF: 1.3 - Time prior to 1st pass: 1.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996173 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9101414047 -1.91D+00 1.70D-01 1.83D-01 1.3 + d= 0,ls=0.0,diis 1 -1.9101414047 -1.91D+00 1.70D-01 1.83D-01 0.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9383385139 -2.82D-02 2.08D-02 2.55D-03 1.3 + d= 0,ls=0.0,diis 2 -1.9383385139 -2.82D-02 2.08D-02 2.55D-03 0.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9387307700 -3.92D-04 7.91D-05 1.88D-08 1.3 + d= 0,ls=0.0,diis 3 -1.9387307700 -3.92D-04 7.91D-05 1.88D-08 0.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9387307736 -3.63D-09 3.35D-06 1.12D-10 1.3 + d= 0,ls=0.0,diis 4 -1.9387307736 -3.63D-09 3.35D-06 1.12D-10 0.7 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F Total DFT energy = -1.938730773602 - One electron energy = -2.421433311440 + One electron energy = -2.421433311439 Coulomb energy = 1.320907669679 - Exchange-Corr. energy = -0.838205131842 + Exchange-Corr. energy = -0.838205131841 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 1.999999209419 - - Total iterative time = 0.1s + Numeric. integr. density = 1.999999209418 + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.358747D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.521991 1 He s 2 0.381083 1 He s - + Vector 2 Occ=1.000000D+00 E= 4.144411D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.484749 1 He s 3 -0.934646 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.763673D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.283973 1 He s 2 -1.572123 1 He s 4 -0.971752 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.668907D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.961831 1 He s 1 -1.564404 1 He s 3 -1.190372 1 He s 4 0.389378 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -3916,22 +5426,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.63E-4 1.64E-4 1.65E-4 4.12E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 9.00E-3 9.75E-3 1.00E-2 1.05E-2 1.05E-2 1.05E-2 2.63E-3 0.0 0.0 0.0 +dft:xcrho 32 34 36 0.0 2.50E-4 1.00E-3 5.01E-4 5.05E-4 5.08E-4 1.41E-5 0.0 0.0 0.0 +dft:tabcd 32 34 36 0.0 5.00E-4 2.00E-3 3.70E-4 3.81E-4 3.98E-4 1.10E-5 0.0 0.0 0.0 +dft:ebf 32 34 36 1.00E-3 1.50E-3 2.00E-3 7.32E-4 7.49E-4 7.63E-4 2.12E-5 0.0 0.0 0.0 +dft:excf 32 34 36 9.99E-4 1.75E-3 2.00E-3 1.96E-3 2.04E-3 2.10E-3 5.83E-5 0.0 0.0 0.0 +dft:diag 9 9 9 9.99E-4 1.00E-3 1.00E-3 2.03E-4 2.04E-4 2.07E-4 2.30E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.88E-5 2.98E-5 3.17E-5 7.93E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 2.00E-3 2.00E-3 2.00E-3 6.29E-4 6.30E-4 6.32E-4 7.90E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 2.34E-3 2.34E-3 2.34E-3 5.84E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 9.00E-3 9.75E-3 1.00E-2 1.09E-2 1.09E-2 1.10E-2 2.74E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 0.0 0.0 1.20E-3 1.24E-3 1.25E-3 2.05E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.00E-3 3.00E-3 2.86E-3 2.88E-3 2.88E-3 2.88E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.00E-2 3.10E-2 3.30E-2 3.42E-2 3.42E-2 3.42E-2 3.42E-2 0.0 0.0 0.0 +dft:total 1 1 1 3.50E-2 3.67E-2 4.00E-2 4.20E-2 4.20E-2 4.20E-2 4.20E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F T F 0.000000 1.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3949,12 +5562,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Filatov Thiel 1997 Method X Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -3966,7 +5579,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3981,7 +5594,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3990,17 +5603,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 FT97 B Exchange (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -4009,103 +5617,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 0.7 + Time prior to 1st pass: 0.7 - Time after variat. SCF: 1.4 - Time prior to 1st pass: 1.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9493682409 -1.95D+00 1.96D-01 2.28D-01 1.4 + d= 0,ls=0.0,diis 1 -1.9493679510 -1.95D+00 1.96D-01 2.28D-01 0.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9821053413 -3.27D-02 8.06D-03 3.97D-04 1.4 + d= 0,ls=0.0,diis 2 -1.9821050746 -3.27D-02 8.06D-03 3.97D-04 0.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9821592305 -5.39D-05 6.71D-05 9.98D-08 1.4 + d= 0,ls=0.0,diis 3 -1.9821592305 -5.42D-05 6.73D-05 9.99D-08 0.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9821592429 -1.24D-08 3.40D-06 1.27D-10 1.4 + d= 0,ls=0.0,diis 4 -1.9821592429 -1.24D-08 3.40D-06 1.27D-10 0.8 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.982159242911 - One electron energy = -2.420985637704 - Coulomb energy = 1.325819825986 - Exchange-Corr. energy = -0.886993431192 + Total DFT energy = -1.982159242896 + One electron energy = -2.420985637696 + Coulomb energy = 1.325819824678 + Exchange-Corr. energy = -0.886993429878 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999207039 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.047703D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.486314 1 He s 2 0.385873 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.591443D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.483533 1 He s 3 -0.950840 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.522215D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.275312 1 He s 2 -1.550356 1 He s 4 -0.965758 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.602246D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.978002 1 He s 1 -1.563082 1 He s 3 -1.209096 1 He s 4 0.395678 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -4119,22 +5731,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.73E-4 1.74E-4 1.75E-4 4.37E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.52E-2 1.52E-2 1.52E-2 1.52E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.70E-2 1.80E-2 1.90E-2 1.86E-2 1.86E-2 1.86E-2 4.66E-3 0.0 0.0 0.0 +dft:xcrho 28 34 40 0.0 5.00E-4 2.00E-3 1.07E-3 1.11E-3 1.15E-3 2.88E-5 0.0 0.0 0.0 +dft:tabcd 28 34 40 0.0 5.00E-4 1.00E-3 1.44E-3 1.47E-3 1.52E-3 3.80E-5 0.0 0.0 0.0 +dft:ebf 28 34 40 2.00E-3 2.50E-3 3.00E-3 2.07E-3 2.11E-3 2.19E-3 5.47E-5 0.0 0.0 0.0 +dft:excf 28 34 40 8.00E-3 8.25E-3 9.00E-3 7.64E-3 7.87E-3 8.32E-3 2.08E-4 0.0 0.0 0.0 +dft:diag 9 9 9 9.99E-4 1.00E-3 1.00E-3 2.02E-4 2.03E-4 2.05E-4 2.28E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.81E-5 2.91E-5 3.12E-5 7.81E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.15E-4 6.16E-4 6.16E-4 7.70E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 2.35E-3 2.35E-3 2.35E-3 5.87E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.80E-2 1.87E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 4.77E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 0.0 0.0 1.21E-3 1.25E-3 1.26E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.75E-3 3.00E-3 2.80E-3 2.81E-3 2.82E-3 2.82E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.80E-2 4.00E-2 4.10E-2 4.23E-2 4.23E-2 4.23E-2 4.23E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.20E-2 4.57E-2 4.70E-2 4.96E-2 4.96E-2 4.96E-2 4.96E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F T T F 0.000000 1.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4152,12 +5867,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Gill 1996 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -4169,7 +5883,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4184,7 +5898,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4193,17 +5907,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 GILL Exchange (PMW Gill, Mol.Phys. 89, 433 (1996) doi:10.1080/002689796173813) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -4212,103 +5921,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 0.8 + Time prior to 1st pass: 0.8 - Time after variat. SCF: 1.5 - Time prior to 1st pass: 1.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9494354276 -1.95D+00 2.01D-01 2.22D-01 1.5 + d= 0,ls=0.0,diis 1 -1.9494285299 -1.95D+00 2.01D-01 2.22D-01 0.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9812628228 -3.18D-02 9.26D-03 5.22D-04 1.5 + d= 0,ls=0.0,diis 2 -1.9812563884 -3.18D-02 9.26D-03 5.22D-04 0.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9813368544 -7.40D-05 3.50D-05 3.90D-08 1.5 + d= 0,ls=0.0,diis 3 -1.9813368542 -8.05D-05 3.75D-05 3.98D-08 0.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9813368597 -5.35D-09 2.59D-06 7.35D-11 1.5 + d= 0,ls=0.0,diis 4 -1.9813368597 -5.49D-09 2.63D-06 7.70D-11 0.8 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.981336859713 - One electron energy = -2.421533527725 - Coulomb energy = 1.324940994554 - Exchange-Corr. energy = -0.884744326542 + Total DFT energy = -1.981336859698 + One electron energy = -2.421533531724 + Coulomb energy = 1.324940977822 + Exchange-Corr. energy = -0.884744305796 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999209614 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.056414D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493185 1 He s 2 0.379667 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.596116D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.481222 1 He s 3 -0.946670 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.503767D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.275962 1 He s 2 -1.552054 1 He s 4 -0.969528 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.600974D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.977666 1 He s 1 -1.563072 1 He s 3 -1.208361 1 He s 4 0.395573 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -4322,22 +6035,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 1.00E-3 1.75E-3 2.00E-3 1.79E-4 1.82E-4 1.83E-4 4.58E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 9.00E-3 9.50E-3 1.00E-2 1.14E-2 1.14E-2 1.14E-2 2.84E-3 0.0 0.0 0.0 +dft:xcrho 32 34 40 0.0 5.00E-4 1.00E-3 1.05E-3 1.11E-3 1.14E-3 2.85E-5 0.0 0.0 0.0 +dft:tabcd 32 34 40 2.00E-3 2.75E-3 3.00E-3 1.44E-3 1.49E-3 1.52E-3 3.81E-5 0.0 0.0 0.0 +dft:ebf 32 34 40 2.00E-3 2.25E-3 3.00E-3 2.08E-3 2.12E-3 2.14E-3 5.36E-5 0.0 0.0 0.0 +dft:excf 32 34 40 0.0 2.50E-4 1.00E-3 1.00E-3 1.05E-3 1.07E-3 2.68E-5 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.98E-4 1.99E-4 1.99E-4 2.21E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.79E-5 2.86E-5 2.98E-5 7.45E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.17E-4 6.18E-4 6.18E-4 7.73E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 2.34E-3 2.34E-3 2.34E-3 5.86E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.10E-2 1.22E-2 1.30E-2 1.18E-2 1.18E-2 1.18E-2 2.96E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.00E-3 1.00E-3 1.21E-3 1.25E-3 1.27E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.75E-3 3.00E-3 2.78E-3 2.80E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.30E-2 3.32E-2 3.40E-2 3.51E-2 3.51E-2 3.51E-2 3.51E-2 0.0 0.0 0.0 +dft:total 1 1 1 3.70E-2 3.92E-2 4.00E-2 4.24E-2 4.24E-2 4.24E-2 4.24E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4355,12 +6171,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PerdewBurkeErnzerhof Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -4372,7 +6187,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4387,7 +6202,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4396,17 +6211,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBE Exchange (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -4415,103 +6225,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 0.8 + Time prior to 1st pass: 0.8 - Time after variat. SCF: 1.5 - Time prior to 1st pass: 1.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9380301427 -1.94D+00 2.02D-01 2.24D-01 1.6 + d= 0,ls=0.0,diis 1 -1.9380301365 -1.94D+00 2.02D-01 2.24D-01 0.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9696803327 -3.17D-02 1.01D-02 6.83D-04 1.6 + d= 0,ls=0.0,diis 2 -1.9696803272 -3.17D-02 1.01D-02 6.83D-04 0.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9697802906 -1.00D-04 4.31D-05 6.58D-08 1.6 + d= 0,ls=0.0,diis 3 -1.9697802906 -1.00D-04 4.31D-05 6.58D-08 0.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9697802961 -5.48D-09 3.20D-07 9.80D-13 1.6 + d= 0,ls=0.0,diis 4 -1.9697802961 -5.48D-09 3.20D-07 9.81D-13 0.8 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.969780296125 - One electron energy = -2.421631622865 - Coulomb energy = 1.324604677315 - Exchange-Corr. energy = -0.872753350575 + Total DFT energy = -1.969780296110 + One electron energy = -2.421631622866 + Coulomb energy = 1.324604677297 + Exchange-Corr. energy = -0.872753350541 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999210419 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.052251D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.495409 1 He s 2 0.376535 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.641425D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.480389 1 He s 3 -0.945992 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.499315D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.275984 1 He s 2 -1.552593 1 He s 4 -0.970748 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.601502D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.977769 1 He s 1 -1.563007 1 He s 3 -1.207940 1 He s 4 0.395436 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -4525,22 +6339,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.66E-4 1.67E-4 1.68E-4 4.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.50E-2 1.60E-2 1.62E-2 1.62E-2 1.62E-2 1.62E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.10E-2 1.10E-2 1.10E-2 1.19E-2 1.19E-2 1.19E-2 2.96E-3 0.0 0.0 0.0 +dft:xcrho 32 34 36 0.0 7.50E-4 3.00E-3 1.07E-3 1.11E-3 1.15E-3 3.19E-5 0.0 0.0 0.0 +dft:tabcd 32 34 36 2.00E-3 2.75E-3 3.00E-3 1.45E-3 1.48E-3 1.53E-3 4.26E-5 0.0 0.0 0.0 +dft:ebf 32 34 36 1.00E-3 2.00E-3 3.00E-3 2.05E-3 2.11E-3 2.15E-3 5.97E-5 0.0 0.0 0.0 +dft:excf 32 34 36 0.0 1.50E-3 3.00E-3 1.40E-3 1.46E-3 1.51E-3 4.20E-5 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.98E-4 1.99E-4 2.00E-4 2.23E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.10E-5 3.19E-5 3.24E-5 8.11E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 2.00E-3 2.50E-3 3.00E-3 6.37E-4 6.38E-4 6.40E-4 8.00E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.50E-3 3.00E-3 2.35E-3 2.35E-3 2.35E-3 5.88E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.20E-2 1.20E-2 1.20E-2 1.23E-2 1.23E-2 1.23E-2 3.08E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 0.0 0.0 1.20E-3 1.24E-3 1.26E-3 2.06E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.50E-3 2.00E-3 2.77E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.10E-2 3.35E-2 3.60E-2 3.65E-2 3.65E-2 3.65E-2 3.65E-2 0.0 0.0 0.0 +dft:total 1 1 1 3.40E-2 3.97E-2 4.30E-2 4.40E-2 4.40E-2 4.40E-2 4.40E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.43D-04s - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F T T F 0.000000 1.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4558,12 +6475,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -4575,7 +6491,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4590,7 +6506,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4599,17 +6515,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -4618,104 +6529,108 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 0.9 + Time prior to 1st pass: 0.9 - Time after variat. SCF: 1.6 - Time prior to 1st pass: 1.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9047918443 -1.90D+00 1.96D-01 1.95D-01 1.7 + d= 0,ls=0.0,diis 1 -1.9047918390 -1.90D+00 1.96D-01 1.95D-01 0.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9333106270 -2.85D-02 9.42D-03 5.47D-04 1.7 + d= 0,ls=0.0,diis 2 -1.9333106223 -2.85D-02 9.42D-03 5.47D-04 0.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9333910795 -8.05D-05 2.21D-05 2.45D-08 1.7 + d= 0,ls=0.0,diis 3 -1.9333910795 -8.05D-05 2.21D-05 2.45D-08 0.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9333910822 -2.71D-09 4.44D-07 5.04D-12 1.7 + d= 0,ls=0.0,diis 4 -1.9333910822 -2.71D-09 4.44D-07 5.04D-12 0.9 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.933391082245 - One electron energy = -2.421119185173 - Coulomb energy = 1.320438276757 - Exchange-Corr. energy = -0.832710173829 + Total DFT energy = -1.933391082230 + One electron energy = -2.421119185176 + Coulomb energy = 1.320438276753 + Exchange-Corr. energy = -0.832710173807 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999208560 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.031266D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.497135 1 He s 2 0.372489 1 He s 4 0.152542 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.727186D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.481608 1 He s 3 -0.953541 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.518939D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.273926 1 He s 2 -1.557812 1 He s 4 -0.968429 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.608456D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.974441 1 He s 1 -1.563403 1 He s 3 -1.205168 1 He s 4 0.394542 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -4729,22 +6644,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.66E-4 1.69E-4 1.71E-4 4.27E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.42E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.00E-2 1.10E-2 1.20E-2 1.20E-2 1.20E-2 1.20E-2 3.00E-3 0.0 0.0 0.0 +dft:xcrho 24 34 40 0.0 1.50E-3 2.00E-3 1.10E-3 1.12E-3 1.14E-3 2.86E-5 0.0 0.0 0.0 +dft:tabcd 24 34 40 2.00E-3 2.00E-3 2.00E-3 1.42E-3 1.48E-3 1.56E-3 3.89E-5 0.0 0.0 0.0 +dft:ebf 24 34 40 1.00E-3 2.00E-3 3.00E-3 2.02E-3 2.10E-3 2.26E-3 5.66E-5 0.0 0.0 0.0 +dft:excf 24 34 40 1.00E-3 1.50E-3 3.00E-3 1.47E-3 1.51E-3 1.61E-3 4.03E-5 0.0 0.0 0.0 +dft:diag 9 9 9 1.00E-3 1.00E-3 1.00E-3 2.03E-4 2.05E-4 2.05E-4 2.28E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.72E-5 2.96E-5 3.15E-5 7.87E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.19E-4 6.21E-4 6.22E-4 7.77E-5 0.0 0.0 0.0 +dft:diis 4 4 4 9.99E-4 2.00E-3 3.00E-3 2.35E-3 2.36E-3 2.36E-3 5.89E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.00E-2 1.10E-2 1.20E-2 1.24E-2 1.24E-2 1.24E-2 3.11E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 5.00E-4 1.00E-3 1.21E-3 1.25E-3 1.27E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.50E-3 3.00E-3 2.79E-3 2.80E-3 2.81E-3 2.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.10E-2 3.25E-2 3.60E-2 3.58E-2 3.58E-2 3.58E-2 3.58E-2 0.0 0.0 0.0 +dft:total 1 1 1 3.60E-2 3.82E-2 4.20E-2 4.29E-2 4.29E-2 4.29E-2 4.29E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F T T F 0.000000 1.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4762,12 +6780,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA11 gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -4779,7 +6796,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4794,7 +6811,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4803,17 +6820,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA11 Exchange (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -4822,105 +6834,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 0.9 + Time prior to 1st pass: 0.9 - Time after variat. SCF: 1.7 - Time prior to 1st pass: 1.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.8798477830 -1.88D+00 1.99D-01 1.87D-01 1.8 + d= 0,ls=0.0,diis 1 -1.8798477316 -1.88D+00 1.99D-01 1.87D-01 0.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9069014071 -2.71D-02 1.11D-02 1.07D-03 1.8 + d= 0,ls=0.0,diis 2 -1.9069013611 -2.71D-02 1.11D-02 1.07D-03 0.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9070051242 -1.04D-04 4.20D-04 1.44D-06 1.8 + d= 0,ls=0.0,diis 3 -1.9070051242 -1.04D-04 4.20D-04 1.44D-06 0.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9070052970 -1.73D-07 2.17D-05 1.36D-08 1.9 + d= 0,ls=0.0,diis 4 -1.9070052970 -1.73D-07 2.17D-05 1.36D-08 0.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9070052987 -1.71D-09 3.73D-07 4.75D-12 1.9 + d= 0,ls=0.0,diis 5 -1.9070052987 -1.71D-09 3.73D-07 4.76D-12 0.9 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.907005298680 - One electron energy = -2.421156397243 - Coulomb energy = 1.318687402886 - Exchange-Corr. energy = -0.804536304323 + Total DFT energy = -1.907005298666 + One electron energy = -2.421156397222 + Coulomb energy = 1.318687402837 + Exchange-Corr. energy = -0.804536304281 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999209889 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.029013D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.505625 1 He s 2 0.366608 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.870275D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.480717 1 He s 3 -0.951449 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.535901D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.271098 1 He s 2 -1.556104 1 He s 4 -0.969725 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.606760D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976809 1 He s 1 -1.563260 1 He s 3 -1.208618 1 He s 4 0.396077 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -4934,22 +6950,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.07E-4 2.09E-4 2.11E-4 4.22E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 1.20E-2 1.25E-2 1.30E-2 1.44E-2 1.44E-2 1.44E-2 2.89E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 2.00E-3 3.00E-3 4.00E-3 1.36E-3 1.40E-3 1.47E-3 2.94E-5 0.0 0.0 0.0 +dft:tabcd 35 42 50 1.00E-3 1.25E-3 2.00E-3 1.79E-3 1.85E-3 1.93E-3 3.86E-5 0.0 0.0 0.0 +dft:ebf 35 42 50 1.00E-3 2.00E-3 3.00E-3 2.54E-3 2.64E-3 2.76E-3 5.52E-5 0.0 0.0 0.0 +dft:excf 35 42 50 1.00E-3 1.50E-3 2.00E-3 1.81E-3 1.88E-3 2.00E-3 4.00E-5 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 7.50E-4 1.00E-3 2.46E-4 2.48E-4 2.50E-4 2.27E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.65E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 8.49E-4 8.50E-4 8.51E-4 8.51E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 2.95E-3 2.95E-3 2.95E-3 5.91E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.30E-2 1.32E-2 1.40E-2 1.50E-2 1.50E-2 1.50E-2 3.00E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 1.57E-3 1.62E-3 1.64E-3 2.15E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.76E-3 2.78E-3 2.78E-3 2.78E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.30E-2 3.60E-2 3.90E-2 3.94E-2 3.94E-2 3.94E-2 3.94E-2 0.0 0.0 0.0 +dft:total 1 1 1 3.90E-2 4.12E-2 4.40E-2 4.64E-2 4.64E-2 4.64E-2 4.64E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.401500 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F T T F 0.000000 1.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4967,12 +7086,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.402 + SOGGA11-X gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -4984,7 +7103,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4999,7 +7118,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5008,18 +7127,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.40150000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X Exchange (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -5028,103 +7141,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.0 + Time prior to 1st pass: 1.0 - Time after variat. SCF: 1.9 - Time prior to 1st pass: 1.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.8926068033 -1.89D+00 1.89D-01 1.87D-01 1.9 + d= 0,ls=0.0,diis 1 -1.8926068033 -1.89D+00 1.89D-01 1.87D-01 1.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9210955486 -2.85D-02 6.82D-03 3.80D-04 2.0 + d= 0,ls=0.0,diis 2 -1.9210955486 -2.85D-02 6.82D-03 3.80D-04 1.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9211356161 -4.01D-05 4.61D-05 6.47D-08 2.0 + d= 0,ls=0.0,diis 3 -1.9211356161 -4.01D-05 4.61D-05 6.47D-08 1.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9211356202 -4.10D-09 1.16D-06 2.04D-11 2.0 + d= 0,ls=0.0,diis 4 -1.9211356202 -4.10D-09 1.16D-06 2.04D-11 1.0 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.921135620248 + Total DFT energy = -1.921135620237 One electron energy = -2.422006717915 - Coulomb energy = 1.320675667166 - Exchange-Corr. energy = -0.819804569499 + Coulomb energy = 1.320675667179 + Exchange-Corr. energy = -0.819804569502 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999213190 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.234544D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.523720 1 He s 2 0.370813 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.218497D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.480399 1 He s 3 -0.932505 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.626396D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.283472 1 He s 2 -1.570716 1 He s 4 -0.976863 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.648848D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.964502 1 He s 1 -1.564070 1 He s 3 -1.192251 1 He s 4 0.390153 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -5138,22 +7255,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 7.50E-4 1.00E-3 1.74E-4 1.75E-4 1.76E-4 4.40E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.00E-2 1.02E-2 1.10E-2 1.19E-2 1.19E-2 1.19E-2 2.96E-3 0.0 0.0 0.0 +dft:xcrho 28 34 40 0.0 5.00E-4 1.00E-3 1.09E-3 1.11E-3 1.14E-3 2.85E-5 0.0 0.0 0.0 +dft:tabcd 28 34 40 0.0 1.00E-3 2.00E-3 1.40E-3 1.46E-3 1.50E-3 3.75E-5 0.0 0.0 0.0 +dft:ebf 28 34 40 1.00E-3 2.50E-3 4.00E-3 2.01E-3 2.10E-3 2.18E-3 5.46E-5 0.0 0.0 0.0 +dft:excf 28 34 40 2.00E-3 2.50E-3 3.00E-3 1.46E-3 1.51E-3 1.56E-3 3.89E-5 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.98E-4 1.99E-4 2.00E-4 2.22E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.91E-5 3.01E-5 3.12E-5 7.81E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 2.00E-3 2.00E-3 2.00E-3 6.33E-4 6.33E-4 6.33E-4 7.92E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.50E-3 3.00E-3 2.34E-3 2.34E-3 2.34E-3 5.85E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.00E-2 1.10E-2 1.20E-2 1.23E-2 1.23E-2 1.23E-2 3.08E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 0.0 0.0 1.20E-3 1.24E-3 1.26E-3 2.06E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.00E-3 2.00E-3 2.76E-3 2.77E-3 2.78E-3 2.78E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.10E-2 3.22E-2 3.40E-2 3.55E-2 3.55E-2 3.55E-2 3.55E-2 0.0 0.0 0.0 +dft:total 1 1 1 3.60E-2 3.85E-2 4.10E-2 4.26E-2 4.26E-2 4.26E-2 4.26E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F T T F 0.000000 1.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5171,12 +7391,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + RevPBE Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -5188,7 +7407,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5203,7 +7422,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5212,17 +7431,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 revPBE Exchange (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -5231,103 +7445,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.0 + Time prior to 1st pass: 1.0 - Time after variat. SCF: 2.0 - Time prior to 1st pass: 2.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9475495437 -1.95D+00 2.00D-01 2.30D-01 2.0 + d= 0,ls=0.0,diis 1 -1.9475495360 -1.95D+00 2.00D-01 2.30D-01 1.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9802257658 -3.27D-02 9.17D-03 5.44D-04 2.1 + d= 0,ls=0.0,diis 2 -1.9802257589 -3.27D-02 9.17D-03 5.44D-04 1.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9803039108 -7.81D-05 2.38D-05 4.32D-08 2.1 + d= 0,ls=0.0,diis 3 -1.9803039108 -7.82D-05 2.38D-05 4.32D-08 1.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9803039161 -5.24D-09 1.74D-06 3.07D-11 2.1 + d= 0,ls=0.0,diis 4 -1.9803039160 -5.24D-09 1.74D-06 3.07D-11 1.0 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.980303916050 - One electron energy = -2.421424198175 - Coulomb energy = 1.325853928465 - Exchange-Corr. energy = -0.884733646340 + Total DFT energy = -1.980303916036 + One electron energy = -2.421424198188 + Coulomb energy = 1.325853928462 + Exchange-Corr. energy = -0.884733646309 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999209168 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.053169D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.490819 1 He s 2 0.381592 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.608220D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.481629 1 He s 3 -0.946984 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.507326D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.276058 1 He s 2 -1.550753 1 He s 4 -0.968837 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.600846D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.978369 1 He s 1 -1.562984 1 He s 3 -1.208897 1 He s 4 0.395688 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -5341,22 +7559,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.67E-4 1.68E-4 1.70E-4 4.24E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.00E-2 1.05E-2 1.10E-2 1.17E-2 1.17E-2 1.17E-2 2.91E-3 0.0 0.0 0.0 +dft:xcrho 28 34 40 0.0 5.00E-4 1.00E-3 1.08E-3 1.11E-3 1.14E-3 2.84E-5 0.0 0.0 0.0 +dft:tabcd 28 34 40 0.0 1.00E-3 2.00E-3 1.44E-3 1.47E-3 1.51E-3 3.79E-5 0.0 0.0 0.0 +dft:ebf 28 34 40 1.00E-3 2.00E-3 3.00E-3 2.04E-3 2.11E-3 2.19E-3 5.46E-5 0.0 0.0 0.0 +dft:excf 28 34 40 3.00E-3 3.25E-3 4.00E-3 1.26E-3 1.31E-3 1.36E-3 3.41E-5 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.99E-4 2.00E-4 2.01E-4 2.24E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.81E-5 2.94E-5 3.03E-5 7.57E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 2.00E-3 2.00E-3 2.00E-3 6.47E-4 1.26E-3 1.46E-3 1.83E-4 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.75E-3 4.00E-3 3.36E-3 3.36E-3 3.36E-3 8.39E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.00E-2 1.05E-2 1.10E-2 1.21E-2 1.21E-2 1.21E-2 3.02E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 0.0 0.0 1.21E-3 1.25E-3 1.26E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 9.99E-4 2.00E-3 2.81E-3 2.83E-3 2.83E-3 2.83E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.20E-2 3.35E-2 3.50E-2 3.64E-2 3.64E-2 3.64E-2 3.64E-2 0.0 0.0 0.0 +dft:total 1 1 1 3.70E-2 3.92E-2 4.20E-2 4.37E-2 4.37E-2 4.37E-2 4.37E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F T T F 0.000000 1.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5374,12 +7695,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + RPBE Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -5391,7 +7711,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5406,7 +7726,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5415,17 +7735,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 RPBE Exchange (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -5434,103 +7749,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.0 + Time prior to 1st pass: 1.0 - Time after variat. SCF: 2.1 - Time prior to 1st pass: 2.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9491946329 -1.95D+00 2.00D-01 2.33D-01 2.1 + d= 0,ls=0.0,diis 1 -1.9491946267 -1.95D+00 2.00D-01 2.33D-01 1.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9822725056 -3.31D-02 8.93D-03 5.19D-04 2.1 + d= 0,ls=0.0,diis 2 -1.9822725001 -3.31D-02 8.93D-03 5.19D-04 1.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9823468565 -7.44D-05 2.56D-05 4.66D-08 2.2 + d= 0,ls=0.0,diis 3 -1.9823468564 -7.44D-05 2.56D-05 4.66D-08 1.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9823468623 -5.88D-09 1.94D-06 3.45D-11 2.2 + d= 0,ls=0.0,diis 4 -1.9823468623 -5.88D-09 1.94D-06 3.45D-11 1.1 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.982346862340 - One electron energy = -2.421417625419 + Total DFT energy = -1.982346862325 + One electron energy = -2.421417625430 Coulomb energy = 1.326352287372 - Exchange-Corr. energy = -0.887281524292 + Exchange-Corr. energy = -0.887281524268 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999209102 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.053751D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.489734 1 He s 2 0.382865 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.605115D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.481722 1 He s 3 -0.946614 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.508646D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.276320 1 He s 2 -1.550227 1 He s 4 -0.968713 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.600595D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.978551 1 He s 1 -1.562971 1 He s 3 -1.209133 1 He s 4 0.395757 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -5544,22 +7863,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.64E-4 1.65E-4 1.65E-4 4.12E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.10E-2 1.15E-2 1.20E-2 1.22E-2 1.22E-2 1.22E-2 3.05E-3 0.0 0.0 0.0 +dft:xcrho 28 34 40 0.0 1.00E-3 3.00E-3 1.08E-3 1.12E-3 1.16E-3 2.91E-5 0.0 0.0 0.0 +dft:tabcd 28 34 40 0.0 0.0 0.0 1.42E-3 1.47E-3 1.55E-3 3.87E-5 0.0 0.0 0.0 +dft:ebf 28 34 40 1.00E-3 2.25E-3 3.00E-3 2.03E-3 2.11E-3 2.22E-3 5.56E-5 0.0 0.0 0.0 +dft:excf 28 34 40 1.00E-3 2.50E-3 3.00E-3 1.60E-3 1.67E-3 1.79E-3 4.47E-5 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 2.00E-4 2.01E-4 2.02E-4 2.24E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.93E-5 2.98E-5 3.03E-5 7.57E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.19E-4 6.20E-4 6.22E-4 7.78E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 2.50E-3 3.00E-3 2.37E-3 2.37E-3 2.37E-3 5.92E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.10E-2 1.15E-2 1.20E-2 1.26E-2 1.26E-2 1.26E-2 3.15E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.00E-3 1.00E-3 1.22E-3 1.26E-3 1.27E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.75E-3 3.00E-3 2.78E-3 2.80E-3 2.81E-3 2.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.10E-2 3.40E-2 3.60E-2 3.59E-2 3.59E-2 3.59E-2 3.59E-2 0.0 0.0 0.0 +dft:total 1 1 1 3.60E-2 3.97E-2 4.30E-2 4.33E-2 4.33E-2 4.33E-2 4.33E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F T T F 0.000000 1.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5577,12 +7999,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PKZB metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -5594,7 +8015,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5609,7 +8030,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5618,17 +8039,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PKZB Exchange (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -5637,103 +8053,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.1 + Time prior to 1st pass: 1.1 - Time after variat. SCF: 2.2 - Time prior to 1st pass: 2.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9441459407 -1.94D+00 1.73D-01 2.20D-01 2.2 + d= 0,ls=0.0,diis 1 -1.9441459345 -1.94D+00 1.73D-01 2.20D-01 1.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9752570400 -3.11D-02 2.38D-03 1.93D-04 2.2 + d= 0,ls=0.0,diis 2 -1.9752570344 -3.11D-02 2.38D-03 1.93D-04 1.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9752675115 -1.05D-05 2.82D-05 1.35D-07 2.3 + d= 0,ls=0.0,diis 3 -1.9752675115 -1.05D-05 2.82D-05 1.35D-07 1.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9752675180 -6.53D-09 7.19D-07 8.99D-11 2.3 + d= 0,ls=0.0,diis 4 -1.9752675180 -6.53D-09 7.19D-07 8.99D-11 1.1 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.975267518001 - One electron energy = -2.418561525934 - Coulomb energy = 1.322642728196 - Exchange-Corr. energy = -0.879348720264 + Total DFT energy = -1.975267517987 + One electron energy = -2.418561525936 + Coulomb energy = 1.322642728195 + Exchange-Corr. energy = -0.879348720245 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999197876 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.042658D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.485831 1 He s 2 0.391978 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.545030D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.492870 1 He s 3 -0.967198 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.571233D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.268092 1 He s 2 -1.549402 1 He s 4 -0.952385 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.616510D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.978292 1 He s 1 -1.563110 1 He s 3 -1.209880 1 He s 4 0.395685 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -5747,22 +8167,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.64E-4 1.65E-4 1.66E-4 4.15E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.30E-2 1.35E-2 1.40E-2 1.47E-2 1.47E-2 1.47E-2 3.68E-3 0.0 0.0 0.0 +dft:xcrho 28 34 40 9.99E-4 1.75E-3 3.00E-3 2.05E-3 2.11E-3 2.24E-3 5.59E-5 0.0 0.0 0.0 +dft:tabcd 28 34 40 1.00E-3 2.00E-3 3.00E-3 2.02E-3 2.10E-3 2.21E-3 5.53E-5 0.0 0.0 0.0 +dft:ebf 28 34 40 1.00E-3 1.75E-3 3.00E-3 2.04E-3 2.12E-3 2.23E-3 5.57E-5 0.0 0.0 0.0 +dft:excf 28 34 40 2.00E-3 2.25E-3 3.00E-3 2.20E-3 2.29E-3 2.45E-3 6.14E-5 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 2.00E-4 2.00E-4 2.01E-4 2.24E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.81E-5 2.94E-5 3.22E-5 8.05E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 1.25E-3 2.00E-3 6.31E-4 6.32E-4 6.33E-4 7.91E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 2.25E-3 3.00E-3 2.35E-3 2.35E-3 2.35E-3 5.87E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.30E-2 1.35E-2 1.40E-2 1.51E-2 1.51E-2 1.51E-2 3.79E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 7.50E-4 1.00E-3 1.21E-3 1.25E-3 1.27E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 1.50E-3 2.00E-3 2.75E-3 2.77E-3 2.78E-3 2.78E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.10E-2 3.35E-2 3.70E-2 3.84E-2 3.84E-2 3.84E-2 3.84E-2 0.0 0.0 0.0 +dft:total 1 1 1 3.60E-2 3.92E-2 4.50E-2 4.61E-2 4.61E-2 4.61E-2 4.61E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.43D-04s - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 1.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5780,12 +8303,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + TPSS metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -5797,7 +8319,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5812,7 +8334,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5821,17 +8343,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 TPSS Exchange (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -5840,103 +8357,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.1 + Time prior to 1st pass: 1.1 - Time after variat. SCF: 2.3 - Time prior to 1st pass: 2.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9505937245 -1.95D+00 1.97D-01 2.15D-01 2.3 + d= 0,ls=0.0,diis 1 -1.9505937183 -1.95D+00 1.97D-01 2.15D-01 1.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9838278716 -3.32D-02 2.96D-03 8.03D-05 2.4 + d= 0,ls=0.0,diis 2 -1.9838278661 -3.32D-02 2.96D-03 8.03D-05 1.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9838377418 -9.87D-06 6.45D-05 7.02D-08 2.4 + d= 0,ls=0.0,diis 3 -1.9838377418 -9.88D-06 6.45D-05 7.02D-08 1.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9838377507 -8.91D-09 1.79D-06 5.11D-11 2.4 + d= 0,ls=0.0,diis 4 -1.9838377507 -8.91D-09 1.79D-06 5.11D-11 1.2 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.983837750748 - One electron energy = -2.421541303985 - Coulomb energy = 1.327113102470 - Exchange-Corr. energy = -0.889409549234 + Total DFT energy = -1.983837750734 + One electron energy = -2.421541303984 + Coulomb energy = 1.327113102463 + Exchange-Corr. energy = -0.889409549213 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999208915 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.087031D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.487982 1 He s 2 0.393158 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.549874D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.482724 1 He s 3 -0.941624 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.538806D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.281809 1 He s 2 -1.556555 1 He s 4 -0.969059 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.669117D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.971588 1 He s 1 -1.563785 1 He s 3 -1.203378 1 He s 4 0.394238 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -5950,22 +8471,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.66E-4 1.68E-4 1.69E-4 4.23E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.30E-2 1.37E-2 1.50E-2 1.56E-2 1.56E-2 1.56E-2 3.90E-3 0.0 0.0 0.0 +dft:xcrho 32 34 36 0.0 5.00E-4 1.00E-3 2.05E-3 2.10E-3 2.16E-3 6.00E-5 0.0 0.0 0.0 +dft:tabcd 32 34 36 1.00E-3 2.50E-3 4.00E-3 2.05E-3 2.10E-3 2.13E-3 5.92E-5 0.0 0.0 0.0 +dft:ebf 32 34 36 2.00E-3 2.75E-3 4.00E-3 2.08E-3 2.12E-3 2.18E-3 6.04E-5 0.0 0.0 0.0 +dft:excf 32 34 36 2.00E-3 3.00E-3 4.00E-3 3.38E-3 3.48E-3 3.56E-3 9.90E-5 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.96E-4 1.97E-4 1.98E-4 2.20E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.77E-5 2.84E-5 2.86E-5 7.15E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 9.99E-4 1.00E-3 1.00E-3 6.38E-4 6.38E-4 6.38E-4 7.98E-5 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.00E-3 3.00E-3 2.36E-3 2.36E-3 2.36E-3 5.91E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.30E-2 1.37E-2 1.50E-2 1.60E-2 1.60E-2 1.60E-2 4.01E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 9.99E-4 1.25E-3 2.00E-3 1.22E-3 1.26E-3 1.28E-3 2.10E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 2.00E-3 3.00E-3 2.77E-3 2.79E-3 2.79E-3 2.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.50E-2 3.62E-2 3.70E-2 3.93E-2 3.93E-2 3.93E-2 3.93E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.00E-2 4.20E-2 4.30E-2 4.65E-2 4.65E-2 4.65E-2 4.65E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F T T F 0.000000 1.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5983,12 +8607,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05 metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -6000,7 +8623,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6015,7 +8638,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6024,17 +8647,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M05 Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -6043,105 +8661,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.2 + Time prior to 1st pass: 1.2 - Time after variat. SCF: 2.5 - Time prior to 1st pass: 2.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9535332485 -1.95D+00 1.79D-01 2.68D-01 2.5 + d= 0,ls=0.0,diis 1 -1.9535332480 -1.95D+00 1.79D-01 2.68D-01 1.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9828523589 -2.93D-02 7.45D-03 1.26D-02 2.5 + d= 0,ls=0.0,diis 2 -1.9828523585 -2.93D-02 7.45D-03 1.26D-02 1.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9833701791 -5.18D-04 6.85D-04 2.15D-04 2.5 + d= 0,ls=0.0,diis 3 -1.9833701791 -5.18D-04 6.85D-04 2.15D-04 1.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9833773203 -7.14D-06 8.74D-05 4.99D-08 2.5 + d= 0,ls=0.0,diis 4 -1.9833773203 -7.14D-06 8.74D-05 4.99D-08 1.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9833773255 -5.24D-09 8.97D-06 7.30D-10 2.6 + d= 0,ls=0.0,diis 5 -1.9833773255 -5.24D-09 8.97D-06 7.30D-10 1.2 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.983377325516 - One electron energy = -2.419023538787 - Coulomb energy = 1.320886551175 - Exchange-Corr. energy = -0.885240337904 + Total DFT energy = -1.983377325502 + One electron energy = -2.419023538786 + Coulomb energy = 1.320886551186 + Exchange-Corr. energy = -0.885240337902 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999201954 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.015255D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.505716 1 He s 2 0.372418 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.632197D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.489536 1 He s 3 -0.961595 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.456485D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.260736 1 He s 2 -1.540446 1 He s 4 -0.956730 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.554785D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.988875 1 He s 1 -1.561893 1 He s 3 -1.219924 1 He s 4 0.399637 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -6155,22 +8777,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.06E-4 2.06E-4 2.07E-4 4.14E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.50E-2 1.60E-2 1.62E-2 1.62E-2 1.62E-2 1.62E-2 0.0 0.0 0.0 +dft: xc 5 5 5 1.50E-2 1.57E-2 1.70E-2 1.76E-2 1.76E-2 1.76E-2 3.52E-3 0.0 0.0 0.0 +dft:xcrho 40 42 45 1.00E-3 1.75E-3 2.00E-3 2.58E-3 2.64E-3 2.72E-3 6.04E-5 0.0 0.0 0.0 +dft:tabcd 40 42 45 9.99E-4 2.00E-3 3.00E-3 2.52E-3 2.62E-3 2.79E-3 6.20E-5 0.0 0.0 0.0 +dft:ebf 40 42 45 2.00E-3 2.25E-3 3.00E-3 2.57E-3 2.64E-3 2.75E-3 6.11E-5 0.0 0.0 0.0 +dft:excf 40 42 45 3.00E-3 4.00E-3 5.00E-3 2.65E-3 2.75E-3 2.88E-3 6.41E-5 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.44E-4 2.45E-4 2.46E-4 2.23E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.62E-5 3.77E-5 7.53E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 7.88E-4 7.89E-4 7.90E-4 7.90E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 2.88E-3 2.88E-3 2.88E-3 5.76E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.60E-2 1.75E-2 1.90E-2 1.82E-2 1.82E-2 1.82E-2 3.64E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 1.52E-3 1.56E-3 1.58E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 1.50E-3 2.00E-3 2.77E-3 2.78E-3 2.79E-3 2.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.60E-2 3.90E-2 4.20E-2 4.34E-2 4.35E-2 4.35E-2 4.35E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.00E-2 4.50E-2 4.90E-2 5.09E-2 5.09E-2 5.09E-2 5.09E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F T T F 0.000000 1.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6188,12 +8913,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05-2X metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -6205,7 +8929,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6220,7 +8944,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6229,17 +8953,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M05-2X Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -6248,105 +8967,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.2 + Time prior to 1st pass: 1.2 - Time after variat. SCF: 2.6 - Time prior to 1st pass: 2.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9704600853 -1.97D+00 2.13D-01 2.89D-01 2.6 + d= 0,ls=0.0,diis 1 -1.9704600620 -1.97D+00 2.13D-01 2.89D-01 1.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9980332976 -2.76D-02 3.00D-02 1.42D-02 2.6 + d= 0,ls=0.0,diis 2 -1.9980332767 -2.76D-02 3.00D-02 1.42D-02 1.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9995511269 -1.52D-03 1.93D-03 9.77D-05 2.6 + d= 0,ls=0.0,diis 3 -1.9995511268 -1.52D-03 1.93D-03 9.77D-05 1.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9995609274 -9.80D-06 3.25D-04 1.57D-06 2.7 + d= 0,ls=0.0,diis 4 -1.9995609274 -9.80D-06 3.25D-04 1.57D-06 1.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9995610940 -1.67D-07 3.65D-06 6.66D-10 2.7 + d= 0,ls=0.0,diis 5 -1.9995610940 -1.67D-07 3.65D-06 6.66D-10 1.2 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.999561093982 - One electron energy = -2.418955032276 - Coulomb energy = 1.318030064281 - Exchange-Corr. energy = -0.898636125988 + Total DFT energy = -1.999561093968 + One electron energy = -2.418955032255 + Coulomb energy = 1.318030064218 + Exchange-Corr. energy = -0.898636125931 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999210583 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-9.910841D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.527809 1 He s 2 0.342993 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.735497D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.480917 1 He s 3 -0.952782 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.323783D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.260223 1 He s 2 -1.542973 1 He s 4 -0.969508 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.500138D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.991559 1 He s 1 -1.561142 1 He s 3 -1.218430 1 He s 4 0.399063 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -6360,22 +9083,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.04E-4 2.07E-4 2.09E-4 4.18E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.42E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 1.60E-2 1.70E-2 1.80E-2 1.76E-2 1.76E-2 1.76E-2 3.53E-3 0.0 0.0 0.0 +dft:xcrho 35 42 45 1.00E-3 2.00E-3 3.00E-3 2.55E-3 2.64E-3 2.78E-3 6.19E-5 0.0 0.0 0.0 +dft:tabcd 35 42 45 0.0 1.25E-3 2.00E-3 2.51E-3 2.62E-3 2.75E-3 6.12E-5 0.0 0.0 0.0 +dft:ebf 35 42 45 1.00E-3 3.00E-3 4.00E-3 2.56E-3 2.65E-3 2.80E-3 6.21E-5 0.0 0.0 0.0 +dft:excf 35 42 45 3.00E-3 4.25E-3 5.00E-3 2.65E-3 2.75E-3 2.93E-3 6.52E-5 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.46E-4 2.48E-4 2.49E-4 2.26E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.72E-5 3.84E-5 7.68E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 7.91E-4 7.93E-4 7.94E-4 7.94E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 2.50E-3 3.00E-3 2.88E-3 2.88E-3 2.88E-3 5.77E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.60E-2 1.70E-2 1.80E-2 1.82E-2 1.82E-2 1.82E-2 3.63E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.00E-3 1.00E-3 1.51E-3 1.56E-3 1.58E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.77E-3 2.79E-3 2.79E-3 2.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.70E-2 3.80E-2 4.10E-2 4.26E-2 4.26E-2 4.26E-2 4.26E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.10E-2 4.35E-2 4.80E-2 4.97E-2 4.97E-2 4.97E-2 4.97E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.76D-04s - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F T T F 0.000000 1.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6393,12 +9219,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -6410,7 +9235,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6425,7 +9250,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6434,17 +9259,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06 Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -6453,106 +9273,110 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.3 + Time prior to 1st pass: 1.3 - Time after variat. SCF: 2.7 - Time prior to 1st pass: 2.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.7145727242 -1.71D+00 1.57D-01 1.41D-01 2.7 + d= 0,ls=0.0,diis 1 -1.7145727084 -1.71D+00 1.57D-01 1.41D-01 1.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.7321590209 -1.76D-02 8.18D-03 3.94D-03 2.8 + d= 0,ls=0.0,diis 2 -1.7321590064 -1.76D-02 8.18D-03 3.94D-03 1.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.7323629397 -2.04D-04 1.83D-04 1.68D-05 2.8 + d= 0,ls=0.0,diis 3 -1.7323629397 -2.04D-04 1.83D-04 1.68D-05 1.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.7323634647 -5.25D-07 2.75D-05 7.46D-09 2.8 + d= 0,ls=0.0,diis 4 -1.7323634647 -5.25D-07 2.75D-05 7.46D-09 1.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.7323634652 -4.48D-10 1.05D-06 5.09D-11 2.8 + d= 0,ls=0.0,diis 5 -1.7323634652 -4.48D-10 1.05D-06 5.09D-11 1.3 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.732363465178 - One electron energy = -2.415291413240 - Coulomb energy = 1.301894109401 - Exchange-Corr. energy = -0.618966161339 + Total DFT energy = -1.732363465164 + One electron energy = -2.415291413255 + Coulomb energy = 1.301894109440 + Exchange-Corr. energy = -0.618966161349 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999195975 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-8.492676D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.487737 1 He s 2 0.340241 1 He s 4 0.209379 1 He s - + Vector 2 Occ=1.000000D+00 E= 2.569461D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.486538 1 He s 3 -1.010897 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.699814D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.247838 1 He s 2 -1.559219 1 He s 4 -0.949379 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.595206D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.979456 1 He s 1 -1.563000 1 He s 3 -1.211190 1 He s 4 0.396223 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -6566,22 +9390,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.10E-4 2.11E-4 2.13E-4 4.25E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.50E-2 1.60E-2 1.62E-2 1.62E-2 1.62E-2 1.62E-2 0.0 0.0 0.0 +dft: xc 5 5 5 1.60E-2 1.77E-2 1.90E-2 2.03E-2 2.03E-2 2.03E-2 4.06E-3 0.0 0.0 0.0 +dft:xcrho 40 42 45 1.00E-3 2.25E-3 4.00E-3 2.57E-3 2.63E-3 2.71E-3 6.03E-5 0.0 0.0 0.0 +dft:tabcd 40 42 45 1.00E-3 2.00E-3 3.00E-3 2.51E-3 2.62E-3 2.79E-3 6.20E-5 0.0 0.0 0.0 +dft:ebf 40 42 45 1.00E-3 2.00E-3 3.00E-3 2.57E-3 2.65E-3 2.75E-3 6.11E-5 0.0 0.0 0.0 +dft:excf 40 42 45 4.00E-3 4.75E-3 6.00E-3 4.61E-3 4.84E-3 5.13E-3 1.14E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.44E-4 2.45E-4 2.46E-4 2.24E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.75E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 7.73E-4 7.74E-4 7.74E-4 7.74E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.25E-3 3.00E-3 2.89E-3 2.89E-3 2.89E-3 5.78E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.80E-2 1.97E-2 2.10E-2 2.09E-2 2.09E-2 2.09E-2 4.18E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.25E-3 2.00E-3 1.50E-3 1.55E-3 1.57E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.75E-3 3.00E-3 2.79E-3 2.81E-3 2.82E-3 2.82E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.90E-2 4.25E-2 4.50E-2 4.62E-2 4.62E-2 4.62E-2 4.62E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.40E-2 4.80E-2 5.00E-2 5.34E-2 5.34E-2 5.34E-2 5.34E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s - Task times cpu: 0.1s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F T T F 0.000000 1.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6599,12 +9526,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-L Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -6616,7 +9542,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6631,7 +9557,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6640,17 +9566,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-L Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -6659,105 +9580,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.3 + Time prior to 1st pass: 1.3 - Time after variat. SCF: 2.8 - Time prior to 1st pass: 2.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9399797928 -1.94D+00 1.84D-01 2.26D-01 2.9 + d= 0,ls=0.0,diis 1 -1.9399797653 -1.94D+00 1.84D-01 2.26D-01 1.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9760564594 -3.61D-02 1.27D-02 2.86D-03 2.9 + d= 0,ls=0.0,diis 2 -1.9760564347 -3.61D-02 1.27D-02 2.86D-03 1.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9763141338 -2.58D-04 5.47D-04 2.78D-05 2.9 + d= 0,ls=0.0,diis 3 -1.9763141338 -2.58D-04 5.47D-04 2.78D-05 1.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9763152024 -1.07D-06 1.02D-04 1.87D-07 2.9 + d= 0,ls=0.0,diis 4 -1.9763152024 -1.07D-06 1.02D-04 1.87D-07 1.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9763152188 -1.64D-08 8.78D-06 1.31D-09 3.0 + d= 0,ls=0.0,diis 5 -1.9763152188 -1.64D-08 8.78D-06 1.31D-09 1.4 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.976315218836 - One electron energy = -2.420874186491 - Coulomb energy = 1.330611599485 - Exchange-Corr. energy = -0.886052631830 + Total DFT energy = -1.976315218821 + One electron energy = -2.420874186472 + Coulomb energy = 1.330611599474 + Exchange-Corr. energy = -0.886052631823 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999207275 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.098848D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.468363 1 He s 2 0.407812 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.533171D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.483390 1 He s 3 -0.943956 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.671339D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.281060 1 He s 2 -1.548339 1 He s 4 -0.965539 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.686900D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.975104 1 He s 1 -1.563802 1 He s 3 -1.210745 1 He s 4 0.397031 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -6771,22 +9696,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.11E-4 2.12E-4 2.13E-4 4.26E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.52E-2 1.52E-2 1.52E-2 0.0 0.0 0.0 +dft: xc 5 5 5 1.60E-2 1.70E-2 1.80E-2 1.95E-2 1.95E-2 1.95E-2 3.91E-3 0.0 0.0 0.0 +dft:xcrho 30 42 50 2.00E-3 2.25E-3 3.00E-3 2.58E-3 2.62E-3 2.72E-3 5.43E-5 0.0 0.0 0.0 +dft:tabcd 30 42 50 2.00E-3 4.25E-3 6.00E-3 2.56E-3 2.63E-3 2.69E-3 5.39E-5 0.0 0.0 0.0 +dft:ebf 30 42 50 1.00E-3 2.00E-3 3.00E-3 2.60E-3 2.65E-3 2.73E-3 5.45E-5 0.0 0.0 0.0 +dft:excf 30 42 50 3.00E-3 4.00E-3 7.00E-3 4.63E-3 4.84E-3 5.06E-3 1.01E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.46E-4 2.47E-4 2.47E-4 2.25E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.64E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 7.80E-4 7.81E-4 7.81E-4 7.81E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 2.91E-3 2.91E-3 2.91E-3 5.83E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.70E-2 1.80E-2 1.90E-2 2.01E-2 2.01E-2 2.01E-2 4.02E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.50E-3 2.00E-3 1.52E-3 1.57E-3 1.59E-3 2.09E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.77E-3 2.78E-3 2.79E-3 2.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.90E-2 4.02E-2 4.30E-2 4.44E-2 4.44E-2 4.44E-2 4.44E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.50E-2 4.70E-2 5.10E-2 5.19E-2 5.19E-2 5.19E-2 5.19E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.540000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F T T F 0.000000 1.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6804,12 +9832,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -6821,7 +9849,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6836,7 +9864,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -6845,18 +9873,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.54000002 Hartree-Fock Exchange - 1.00000000 M06-2X Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -6865,105 +9887,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.4 + Time prior to 1st pass: 1.4 - Time after variat. SCF: 3.0 - Time prior to 1st pass: 3.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9507252927 -1.95D+00 1.81D-01 2.45D-01 3.0 + d= 0,ls=0.0,diis 1 -1.9507252650 -1.95D+00 1.81D-01 2.45D-01 1.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9817051480 -3.10D-02 8.29D-03 1.32D-03 3.0 + d= 0,ls=0.0,diis 2 -1.9817051200 -3.10D-02 8.29D-03 1.32D-03 1.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9817914476 -8.63D-05 4.81D-04 2.94D-06 3.0 + d= 0,ls=0.0,diis 3 -1.9817914288 -8.63D-05 4.81D-04 2.94D-06 1.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9817918388 -3.91D-07 1.43D-05 1.90D-09 3.1 + d= 0,ls=0.0,diis 4 -1.9817918200 -3.91D-07 1.43D-05 1.90D-09 1.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9817918391 -2.88D-10 4.47D-08 5.11D-13 3.1 + d= 0,ls=0.0,diis 5 -1.9817918203 -2.88D-10 4.47D-08 5.11D-13 1.4 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.981791839097 - One electron energy = -2.421145264519 - Coulomb energy = 1.323707420885 - Exchange-Corr. energy = -0.884353995463 + Total DFT energy = -1.981791820285 + One electron energy = -2.421145264150 + Coulomb energy = 1.323707418807 + Exchange-Corr. energy = -0.884353974941 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999210308 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.287807D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.528580 1 He s 2 0.371470 1 He s - - Vector 2 Occ=1.000000D+00 E= 9.061408D-02 + + Vector 2 Occ=1.000000D+00 E= 9.061409D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.484158 1 He s 3 -0.933081 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.635013D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.276814 1 He s 2 -1.556902 1 He s 4 -0.971492 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.580355D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.975904 1 He s 1 -1.562821 1 He s 3 -1.202346 1 He s 4 0.393213 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -6977,22 +10003,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.09E-4 2.10E-4 2.12E-4 4.24E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.52E-2 1.52E-2 1.52E-2 1.52E-2 0.0 0.0 0.0 +dft: xc 5 5 5 1.60E-2 1.77E-2 1.90E-2 1.78E-2 1.78E-2 1.78E-2 3.57E-3 0.0 0.0 0.0 +dft:xcrho 40 42 45 3.00E-3 3.25E-3 4.00E-3 2.55E-3 2.64E-3 2.72E-3 6.04E-5 0.0 0.0 0.0 +dft:tabcd 40 42 45 2.00E-3 2.50E-3 3.00E-3 2.52E-3 2.62E-3 2.79E-3 6.21E-5 0.0 0.0 0.0 +dft:ebf 40 42 45 9.99E-4 2.25E-3 4.00E-3 2.56E-3 2.65E-3 2.75E-3 6.11E-5 0.0 0.0 0.0 +dft:excf 40 42 45 2.00E-3 3.00E-3 4.00E-3 2.74E-3 2.87E-3 3.10E-3 6.89E-5 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.44E-4 2.44E-4 2.46E-4 2.24E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.59E-5 3.84E-5 7.68E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 7.74E-4 7.75E-4 7.75E-4 7.75E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.88E-3 2.88E-3 2.88E-3 5.76E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.60E-2 1.77E-2 1.90E-2 1.84E-2 1.84E-2 1.84E-2 3.68E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 1.50E-3 1.56E-3 1.58E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.50E-3 3.00E-3 2.77E-3 2.79E-3 2.79E-3 2.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.60E-2 3.87E-2 4.20E-2 4.27E-2 4.27E-2 4.27E-2 4.27E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.10E-2 4.40E-2 4.80E-2 4.99E-2 4.99E-2 4.99E-2 4.99E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F T T F 0.000000 1.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7010,12 +10139,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-HF Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -7027,7 +10155,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7042,7 +10170,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7051,17 +10179,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-HF Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -7070,106 +10193,110 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.4 + Time prior to 1st pass: 1.4 - Time after variat. SCF: 3.1 - Time prior to 1st pass: 3.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.1461550087 -1.15D+00 4.82D-02 4.72D-02 3.1 + d= 0,ls=0.0,diis 1 -1.1461550197 -1.15D+00 4.82D-02 4.72D-02 1.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.1503380408 -4.18D-03 1.13D-02 3.16D-03 3.2 + d= 0,ls=0.0,diis 2 -1.1503380513 -4.18D-03 1.13D-02 3.16D-03 1.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.1505407593 -2.03D-04 4.50D-03 1.25D-04 3.2 + d= 0,ls=0.0,diis 3 -1.1505407593 -2.03D-04 4.50D-03 1.25D-04 1.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.1505560513 -1.53D-05 2.51D-04 1.47D-06 3.2 + d= 0,ls=0.0,diis 4 -1.1505560512 -1.53D-05 2.51D-04 1.47D-06 1.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.1505561683 -1.17D-07 1.93D-06 6.21D-10 3.2 + d= 0,ls=0.0,diis 5 -1.1505561683 -1.17D-07 1.93D-06 6.21D-10 1.5 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.150556168290 - One electron energy = -2.374090961620 - Coulomb energy = 1.242457429780 - Exchange-Corr. energy = -0.018922636450 + Total DFT energy = -1.150556168277 + One electron energy = -2.374090961647 + Coulomb energy = 1.242457429819 + Exchange-Corr. energy = -0.018922636449 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999167469 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-3.124448D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.452431 1 He s 4 0.387270 1 He s 2 0.227059 1 He s - + Vector 2 Occ=1.000000D+00 E= 5.258511D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.477625 1 He s 3 -1.177324 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.740462D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.196077 1 He s 2 -1.620947 1 He s 4 -0.912960 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.570472D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.946593 1 He s 1 -1.565115 1 He s 3 -1.168767 1 He s 4 0.380919 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -7183,22 +10310,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.14E-4 2.15E-4 2.17E-4 4.33E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 1.70E-2 1.80E-2 1.90E-2 1.98E-2 1.98E-2 1.98E-2 3.97E-3 0.0 0.0 0.0 +dft:xcrho 40 42 45 0.0 1.25E-3 3.00E-3 2.56E-3 2.63E-3 2.70E-3 6.00E-5 0.0 0.0 0.0 +dft:tabcd 40 42 45 3.00E-3 3.50E-3 4.00E-3 2.55E-3 2.63E-3 2.67E-3 5.94E-5 0.0 0.0 0.0 +dft:ebf 40 42 45 2.00E-3 2.00E-3 2.00E-3 2.59E-3 2.65E-3 2.73E-3 6.07E-5 0.0 0.0 0.0 +dft:excf 40 42 45 5.00E-3 5.50E-3 6.00E-3 4.64E-3 4.83E-3 4.98E-3 1.11E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 2.51E-4 2.52E-4 2.53E-4 2.30E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.70E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 9.99E-4 1.00E-3 7.79E-4 7.80E-4 7.82E-4 7.82E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 2.91E-3 2.91E-3 2.91E-3 5.83E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.80E-2 1.90E-2 2.00E-2 2.04E-2 2.04E-2 2.04E-2 4.08E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.50E-3 2.00E-3 1.53E-3 1.57E-3 1.59E-3 2.09E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.50E-3 3.00E-3 2.80E-3 2.82E-3 2.83E-3 2.83E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.00E-2 4.20E-2 4.50E-2 4.49E-2 4.49E-2 4.49E-2 4.49E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.50E-2 4.77E-2 5.20E-2 5.18E-2 5.18E-2 5.18E-2 5.18E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s Task times cpu: 0.1s wall: 0.1s - - + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.522300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F T T F 0.000000 1.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7216,12 +10446,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -7233,7 +10463,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7248,7 +10478,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7257,18 +10487,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.52230000 Hartree-Fock Exchange - 1.00000000 M08-HX Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -7277,105 +10501,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.5 + Time prior to 1st pass: 1.5 - Time after variat. SCF: 3.2 - Time prior to 1st pass: 3.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9359771025 -1.94D+00 2.10D-01 3.10D-01 3.3 + d= 0,ls=0.0,diis 1 -1.9359771051 -1.94D+00 2.10D-01 3.10D-01 1.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9715665327 -3.56D-02 9.69D-03 1.37D-03 3.3 + d= 0,ls=0.0,diis 2 -1.9715665350 -3.56D-02 9.69D-03 1.37D-03 1.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9717429367 -1.76D-04 5.13D-04 1.70D-05 3.3 + d= 0,ls=0.0,diis 3 -1.9717429367 -1.76D-04 5.13D-04 1.70D-05 1.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9717442553 -1.32D-06 9.23D-05 5.28D-07 3.4 + d= 0,ls=0.0,diis 4 -1.9717442553 -1.32D-06 9.23D-05 5.28D-07 1.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9717443064 -5.11D-08 1.95D-06 9.18D-11 3.4 + d= 0,ls=0.0,diis 5 -1.9717443064 -5.11D-08 1.95D-06 9.18D-11 1.5 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.971744306404 - One electron energy = -2.421468978751 - Coulomb energy = 1.327074979954 - Exchange-Corr. energy = -0.877350307607 + Total DFT energy = -1.971744306395 + One electron energy = -2.421468978753 + Coulomb energy = 1.327074979975 + Exchange-Corr. energy = -0.877350307616 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999217375 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.278166D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.529195 1 He s 2 0.358585 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.062099D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.476534 1 He s 3 -0.925001 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.597953D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.269698 1 He s 2 -1.537060 1 He s 4 -0.978778 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.577273D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.993188 1 He s 1 -1.561120 1 He s 3 -1.221618 1 He s 4 0.400243 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -7389,22 +10617,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.05E-4 2.06E-4 2.07E-4 4.14E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 1.90E-2 1.97E-2 2.00E-2 2.03E-2 2.03E-2 2.03E-2 4.05E-3 0.0 0.0 0.0 +dft:xcrho 35 42 45 1.00E-3 2.25E-3 3.00E-3 2.58E-3 2.64E-3 2.74E-3 6.08E-5 0.0 0.0 0.0 +dft:tabcd 35 42 45 9.99E-4 2.50E-3 4.00E-3 2.53E-3 2.63E-3 2.74E-3 6.10E-5 0.0 0.0 0.0 +dft:ebf 35 42 45 1.00E-3 2.50E-3 4.00E-3 2.56E-3 2.65E-3 2.74E-3 6.09E-5 0.0 0.0 0.0 +dft:excf 35 42 45 3.00E-3 3.50E-3 4.00E-3 4.04E-3 4.21E-3 4.35E-3 9.66E-5 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 2.51E-4 2.52E-4 2.53E-4 2.30E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.63E-5 3.72E-5 7.44E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 7.83E-4 7.84E-4 7.86E-4 7.86E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 2.88E-3 2.88E-3 2.88E-3 5.76E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.90E-2 1.97E-2 2.00E-2 2.08E-2 2.08E-2 2.08E-2 4.16E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.00E-3 1.00E-3 1.50E-3 1.55E-3 1.57E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.75E-3 3.00E-3 2.85E-3 2.87E-3 2.87E-3 2.87E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.00E-2 4.17E-2 4.30E-2 4.52E-2 4.52E-2 4.52E-2 4.52E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.40E-2 4.67E-2 5.00E-2 5.21E-2 5.21E-2 5.21E-2 5.21E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.567900 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F T T F 0.000000 1.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7422,12 +10753,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.568 + M08-SO gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -7439,7 +10770,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7454,7 +10785,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7463,18 +10794,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.56790000 Hartree-Fock Exchange - 1.00000000 M08-SO Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -7483,105 +10808,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.5 + Time prior to 1st pass: 1.5 - Time after variat. SCF: 3.4 - Time prior to 1st pass: 3.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9452621235 -1.95D+00 2.15D-01 2.90D-01 3.4 + d= 0,ls=0.0,diis 1 -1.9452621194 -1.95D+00 2.15D-01 2.90D-01 1.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9813198643 -3.61D-02 8.86D-03 1.60D-03 3.5 + d= 0,ls=0.0,diis 2 -1.9813198607 -3.61D-02 8.86D-03 1.60D-03 1.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9814204636 -1.01D-04 8.39D-04 3.22D-06 3.5 + d= 0,ls=0.0,diis 3 -1.9814204636 -1.01D-04 8.39D-04 3.22D-06 1.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9814209503 -4.87D-07 1.05D-05 3.56D-09 3.5 + d= 0,ls=0.0,diis 4 -1.9814209502 -4.87D-07 1.05D-05 3.56D-09 1.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9814209506 -3.63D-10 1.73D-06 2.48D-11 3.5 + d= 0,ls=0.0,diis 5 -1.9814209506 -3.63D-10 1.73D-06 2.48D-11 1.6 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.981420950616 + Total DFT energy = -1.981420950607 One electron energy = -2.422148679889 - Coulomb energy = 1.328299143688 - Exchange-Corr. energy = -0.887571414414 + Coulomb energy = 1.328299143705 + Exchange-Corr. energy = -0.887571414422 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999220598 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.280552D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.531588 1 He s 2 0.357842 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.012648D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.473664 1 He s 3 -0.917084 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.536080D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.280706 1 He s 2 -1.551295 1 He s 4 -0.985735 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.593591D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.981973 1 He s 1 -1.561912 1 He s 3 -1.205946 1 He s 4 0.394399 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -7595,22 +10924,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.05E-4 2.06E-4 2.08E-4 4.16E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 1.80E-2 1.90E-2 2.10E-2 1.98E-2 1.98E-2 1.98E-2 3.95E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 3.00E-3 3.00E-3 3.00E-3 2.55E-3 2.64E-3 2.75E-3 5.50E-5 0.0 0.0 0.0 +dft:tabcd 35 42 50 1.00E-3 2.50E-3 4.00E-3 2.57E-3 2.62E-3 2.70E-3 5.40E-5 0.0 0.0 0.0 +dft:ebf 35 42 50 0.0 1.00E-3 2.00E-3 2.62E-3 2.66E-3 2.73E-3 5.46E-5 0.0 0.0 0.0 +dft:excf 35 42 50 4.00E-3 5.00E-3 6.00E-3 4.13E-3 4.22E-3 4.34E-3 8.69E-5 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 7.50E-4 1.00E-3 2.48E-4 2.50E-4 2.51E-4 2.28E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.43E-5 3.61E-5 3.96E-5 7.92E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 7.72E-4 7.73E-4 7.73E-4 7.73E-5 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 2.87E-3 2.87E-3 2.87E-3 5.75E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.80E-2 1.90E-2 2.10E-2 2.03E-2 2.03E-2 2.03E-2 4.06E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.75E-3 2.00E-3 1.52E-3 1.57E-3 1.59E-3 2.09E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.50E-3 3.00E-3 2.78E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.90E-2 4.02E-2 4.20E-2 4.46E-2 4.46E-2 4.46E-2 4.46E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.50E-2 4.62E-2 4.80E-2 5.20E-2 5.20E-2 5.20E-2 5.20E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s Task times cpu: 0.1s wall: 0.1s - - + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F T T F 0.000000 1.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7628,12 +11060,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M11-L gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -7645,7 +11076,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7660,7 +11091,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7669,17 +11100,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M11-L Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -7688,105 +11114,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.6 + Time prior to 1st pass: 1.6 - Time after variat. SCF: 3.6 - Time prior to 1st pass: 3.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9963378325 -2.00D+00 2.45D-01 2.66D-01 3.6 + d= 0,ls=0.0,diis 1 -1.9963378073 -2.00D+00 2.45D-01 2.66D-01 1.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -2.0356150576 -3.93D-02 1.53D-02 7.82D-03 3.6 + d= 0,ls=0.0,diis 2 -2.0356150357 -3.93D-02 1.53D-02 7.82D-03 1.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -2.0361419157 -5.27D-04 2.45D-03 6.46D-05 3.7 + d= 0,ls=0.0,diis 3 -2.0361419157 -5.27D-04 2.45D-03 6.46D-05 1.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -2.0361516514 -9.74D-06 5.69D-04 1.68D-06 3.7 + d= 0,ls=0.0,diis 4 -2.0361516514 -9.74D-06 5.69D-04 1.68D-06 1.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -2.0361519471 -2.96D-07 3.94D-07 6.70D-12 3.7 + d= 0,ls=0.0,diis 5 -2.0361519471 -2.96D-07 3.94D-07 6.71D-12 1.6 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.036151947148 - One electron energy = -2.425440476231 - Coulomb energy = 1.335302707312 - Exchange-Corr. energy = -0.946014178229 + Total DFT energy = -2.036151947134 + One electron energy = -2.425440476236 + Coulomb energy = 1.335302707321 + Exchange-Corr. energy = -0.946014178218 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999228303 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.166815D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.510868 1 He s 2 0.390677 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.900559D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.466743 1 He s 3 -0.889964 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.412591D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.307844 1 He s 2 -1.574230 1 He s 4 -0.999310 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.724421D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.956610 1 He s 1 -1.564678 1 He s 3 -1.183380 1 He s 4 0.387496 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -7800,23 +11230,126 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.05E-4 2.07E-4 2.08E-4 4.16E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 1.80E-2 1.92E-2 2.10E-2 2.08E-2 2.08E-2 2.08E-2 4.17E-3 0.0 0.0 0.0 +dft:xcrho 40 42 45 0.0 2.50E-4 1.00E-3 2.56E-3 2.62E-3 2.70E-3 5.99E-5 0.0 0.0 0.0 +dft:tabcd 40 42 45 1.00E-3 2.00E-3 3.00E-3 2.55E-3 2.67E-3 2.88E-3 6.40E-5 0.0 0.0 0.0 +dft:ebf 40 42 45 0.0 2.50E-4 1.00E-3 2.59E-3 2.64E-3 2.71E-3 6.03E-5 0.0 0.0 0.0 +dft:excf 40 42 45 9.00E-3 9.75E-3 1.10E-2 5.77E-3 5.94E-3 6.07E-3 1.35E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 7.50E-4 1.00E-3 2.50E-4 2.50E-4 2.51E-4 2.28E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 7.50E-4 1.00E-3 3.58E-5 3.90E-5 4.55E-5 9.11E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 7.75E-4 7.76E-4 7.77E-4 7.77E-5 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 7.49E-4 1.00E-3 2.87E-3 2.87E-3 2.87E-3 5.74E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.90E-2 2.02E-2 2.20E-2 2.14E-2 2.14E-2 2.14E-2 4.28E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.25E-3 2.00E-3 1.50E-3 1.55E-3 1.58E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 2.00E-3 3.00E-3 2.77E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.80E-2 4.10E-2 4.60E-2 4.57E-2 4.57E-2 4.58E-2 4.58E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.40E-2 4.65E-2 5.20E-2 5.27E-2 5.27E-2 5.27E-2 5.27E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F T T F 0.000000 1.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7835,19 +11368,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M11 gradient correction 1.000 + Range-Separation Parameters --------------------------- Alpha : 0.43 Beta : 0.57 Gamma : 0.25 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -7859,7 +11392,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7874,7 +11407,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -7883,25 +11416,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -7910,31 +11430,35 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.6 + Time prior to 1st pass: 1.6 - Time after variat. SCF: 3.7 - Time prior to 1st pass: 3.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996173 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9272256905 -1.93D+00 2.02D-01 2.38D-01 3.8 + d= 0,ls=0.0,diis 1 -1.9272256905 -1.93D+00 2.02D-01 2.38D-01 1.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9600165476 -3.28D-02 6.04D-03 3.74D-03 3.8 + d= 0,ls=0.0,diis 2 -1.9600165476 -3.28D-02 6.04D-03 3.74D-03 1.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9601832791 -1.67D-04 8.28D-04 2.06D-05 3.9 + d= 0,ls=0.0,diis 3 -1.9601832791 -1.67D-04 8.28D-04 2.06D-05 1.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9601844793 -1.20D-06 8.46D-05 2.75D-08 3.9 + d= 0,ls=0.0,diis 4 -1.9601844793 -1.20D-06 8.46D-05 2.75D-08 1.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9601844846 -5.25D-09 5.75D-06 2.39D-10 3.9 + d= 0,ls=0.0,diis 5 -1.9601844846 -5.25D-09 5.75D-06 2.39D-10 1.7 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F Total DFT energy = -1.960184484597 @@ -7945,70 +11469,70 @@ set dft:direct F Numeric. integr. density = 1.999999214670 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.280657D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.521391 1 He s 2 0.367113 1 He s - + Vector 2 Occ=1.000000D+00 E= 5.175755D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.478759 1 He s 3 -0.930524 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.579970D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.278394 1 He s 2 -1.555223 1 He s 4 -0.977510 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.589813D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.977514 1 He s 1 -1.562712 1 He s 3 -1.204471 1 He s 4 0.393838 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -8022,23 +11546,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.08E-4 2.10E-4 2.12E-4 4.24E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 2.00E-2 2.12E-2 2.30E-2 2.28E-2 2.28E-2 2.28E-2 4.56E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 0.0 1.25E-3 2.00E-3 2.58E-3 2.63E-3 2.70E-3 5.40E-5 0.0 0.0 0.0 +dft:tabcd 35 42 50 2.00E-3 3.00E-3 4.00E-3 2.54E-3 2.63E-3 2.80E-3 5.60E-5 0.0 0.0 0.0 +dft:ebf 35 42 50 2.00E-3 3.00E-3 4.00E-3 2.59E-3 2.65E-3 2.76E-3 5.52E-5 0.0 0.0 0.0 +dft:excf 35 42 50 6.00E-3 6.50E-3 7.00E-3 5.70E-3 5.91E-3 6.23E-3 1.25E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.42E-4 2.46E-4 2.48E-4 2.26E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.68E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 7.97E-4 7.98E-4 7.98E-4 7.98E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 2.00E-3 3.00E-3 2.98E-3 2.98E-3 2.98E-3 5.96E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 2.00E-2 2.12E-2 2.30E-2 2.33E-2 2.33E-2 2.33E-2 4.67E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.75E-3 2.00E-3 1.52E-3 1.57E-3 1.58E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.50E-3 3.00E-3 2.78E-3 2.80E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.20E-2 4.35E-2 4.60E-2 4.78E-2 4.78E-2 4.78E-2 4.78E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.60E-2 4.80E-2 5.20E-2 5.47E-2 5.47E-2 5.47E-2 5.47E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 5.88D-05s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F T T F 0.000000 1.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8057,19 +11683,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + LC-wPBE(h)Exchange Functional 1.000 + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.30 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -8081,7 +11707,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8096,7 +11722,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8105,25 +11731,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 WPBE Exchange (E Weintraub, TM Henderson, GE Scuseria, J.Chem.Theory.Comput. 5, 754 (2009) doi:10.1021/ct800530u) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.30 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -8132,31 +11745,35 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.7 + Time prior to 1st pass: 1.7 - Time after variat. SCF: 3.9 - Time prior to 1st pass: 3.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996173 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9404923018 -1.94D+00 1.84D-01 2.23D-01 4.0 + d= 0,ls=0.0,diis 1 -1.9404923018 -1.94D+00 1.84D-01 2.23D-01 1.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9725842387 -3.21D-02 1.04D-02 4.10D-04 4.0 + d= 0,ls=0.0,diis 2 -1.9725842387 -3.21D-02 1.04D-02 4.10D-04 1.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9726548870 -7.06D-05 3.43D-04 5.56D-07 4.1 + d= 0,ls=0.0,diis 3 -1.9726548870 -7.06D-05 3.43D-04 5.56D-07 1.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9726549695 -8.25D-08 1.75D-05 1.20D-09 4.1 + d= 0,ls=0.0,diis 4 -1.9726549695 -8.25D-08 1.75D-05 1.20D-09 1.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9726549697 -2.04D-10 1.44D-07 9.37D-13 4.1 + d= 0,ls=0.0,diis 5 -1.9726549697 -2.04D-10 1.44D-07 9.37D-13 1.7 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F Total DFT energy = -1.972654969701 @@ -8167,70 +11784,70 @@ set dft:direct F Numeric. integr. density = 1.999999211298 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.211752D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.500731 1 He s 2 0.378466 1 He s - + Vector 2 Occ=1.000000D+00 E= 4.531761D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.480512 1 He s 3 -0.940347 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.654487D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.277827 1 He s 2 -1.553679 1 He s 4 -0.972188 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.618582D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976601 1 He s 1 -1.563119 1 He s 3 -1.206680 1 He s 4 0.395008 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -8244,22 +11861,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.06E-4 2.08E-4 2.09E-4 4.19E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 2.50E-2 2.80E-2 2.90E-2 2.88E-2 2.88E-2 2.88E-2 5.77E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 1.00E-3 1.00E-3 1.00E-3 1.33E-3 1.39E-3 1.43E-3 2.87E-5 0.0 0.0 0.0 +dft:tabcd 35 42 50 1.00E-3 2.00E-3 4.00E-3 1.79E-3 1.84E-3 1.90E-3 3.79E-5 0.0 0.0 0.0 +dft:ebf 35 42 50 3.00E-3 3.00E-3 3.00E-3 2.61E-3 2.64E-3 2.72E-3 5.45E-5 0.0 0.0 0.0 +dft:excf 35 42 50 1.20E-2 1.30E-2 1.40E-2 1.36E-2 1.39E-2 1.44E-2 2.87E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 2.49E-4 2.49E-4 2.50E-4 2.27E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 3.86E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 7.84E-4 7.85E-4 7.87E-4 7.87E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 2.88E-3 2.88E-3 2.88E-3 5.75E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 2.50E-2 2.80E-2 2.90E-2 2.94E-2 2.94E-2 2.94E-2 5.88E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.00E-3 1.00E-3 1.50E-3 1.55E-3 1.57E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.50E-3 3.00E-3 2.78E-3 2.80E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.90E-2 5.15E-2 5.30E-2 5.37E-2 5.37E-2 5.37E-2 5.37E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.40E-2 5.77E-2 6.10E-2 6.14E-2 6.14E-2 6.14E-2 6.14E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F T T F 0.000000 1.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8277,12 +11997,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + VS98 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -8294,7 +12013,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8309,7 +12028,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8318,17 +12037,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 VS98 Exchange (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -8337,104 +12051,108 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.7 + Time prior to 1st pass: 1.7 - Time after variat. SCF: 4.2 - Time prior to 1st pass: 4.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9151954146 -1.92D+00 2.44D-01 2.70D-01 4.2 + d= 0,ls=0.0,diis 1 -1.9151954146 -1.92D+00 2.44D-01 2.70D-01 1.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9564518127 -4.13D-02 2.17D-02 1.43D-03 4.2 + d= 0,ls=0.0,diis 2 -1.9564518127 -4.13D-02 2.17D-02 1.43D-03 1.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9566950854 -2.43D-04 6.24D-04 3.37D-06 4.2 + d= 0,ls=0.0,diis 3 -1.9566950854 -2.43D-04 6.24D-04 3.37D-06 1.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9566955517 -4.66D-07 7.68D-06 2.64D-09 4.2 + d= 0,ls=0.0,diis 4 -1.9566955517 -4.66D-07 7.68D-06 2.64D-09 1.8 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.956695551708 + Total DFT energy = -1.956695551693 One electron energy = -2.424710365745 - Coulomb energy = 1.335856043277 - Exchange-Corr. energy = -0.867841229239 + Coulomb energy = 1.335856043290 + Exchange-Corr. energy = -0.867841229238 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999224081 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.090190D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.460940 1 He s 2 0.386112 1 He s 4 0.184455 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.777627D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.463209 1 He s 3 -0.924305 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.635235D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.286859 1 He s 2 -1.540993 1 He s 4 -0.988852 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.622699D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.983222 1 He s 1 -1.562871 1 He s 3 -1.217796 1 He s 4 0.398895 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -8448,22 +12166,126 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.68E-4 1.68E-4 1.69E-4 4.23E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.52E-2 1.52E-2 1.52E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.40E-2 1.40E-2 1.40E-2 1.42E-2 1.42E-2 1.42E-2 3.54E-3 0.0 0.0 0.0 +dft:xcrho 28 34 40 2.00E-3 3.25E-3 5.00E-3 2.06E-3 2.12E-3 2.24E-3 5.61E-5 0.0 0.0 0.0 +dft:tabcd 28 34 40 9.99E-4 1.50E-3 3.00E-3 2.04E-3 2.10E-3 2.19E-3 5.48E-5 0.0 0.0 0.0 +dft:ebf 28 34 40 9.99E-4 2.25E-3 4.00E-3 2.07E-3 2.12E-3 2.23E-3 5.57E-5 0.0 0.0 0.0 +dft:excf 28 34 40 1.00E-3 2.25E-3 3.00E-3 1.82E-3 1.87E-3 1.99E-3 4.97E-5 0.0 0.0 0.0 +dft:diag 9 9 9 1.00E-3 1.00E-3 1.00E-3 2.04E-4 2.07E-4 2.09E-4 2.32E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.79E-5 2.88E-5 3.17E-5 7.93E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.18E-4 6.20E-4 6.22E-4 7.77E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 2.34E-3 2.35E-3 2.35E-3 5.86E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.50E-2 1.50E-2 1.50E-2 1.46E-2 1.46E-2 1.46E-2 3.65E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 0.0 0.0 1.20E-3 1.24E-3 1.26E-3 2.06E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 2.78E-3 2.80E-3 2.81E-3 2.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.60E-2 3.67E-2 3.80E-2 3.78E-2 3.78E-2 3.78E-2 3.78E-2 0.0 0.0 0.0 +dft:total 1 1 1 3.90E-2 4.22E-2 4.40E-2 4.46E-2 4.46E-2 4.46E-2 4.46E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 T F F F F 1.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8481,12 +12303,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN I Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -8498,7 +12320,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8513,7 +12335,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8522,18 +12344,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN1 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -8542,105 +12358,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.8 + Time prior to 1st pass: 1.8 - Time after variat. SCF: 4.3 - Time prior to 1st pass: 4.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9893792778 -1.99D+00 1.70D-01 2.24D-01 4.3 + d= 0,ls=0.0,diis 1 -1.9893792763 -1.99D+00 1.70D-01 2.24D-01 1.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -2.0235053505 -3.41D-02 3.36D-02 8.44D-03 4.3 + d= 0,ls=0.0,diis 2 -2.0235053491 -3.41D-02 3.36D-02 8.44D-03 1.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -2.0247486769 -1.24D-03 4.79D-04 1.71D-06 4.3 + d= 0,ls=0.0,diis 3 -2.0247486769 -1.24D-03 4.79D-04 1.71D-06 1.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -2.0247488251 -1.48D-07 1.14D-05 2.12D-09 4.4 + d= 0,ls=0.0,diis 4 -2.0247488251 -1.48D-07 1.14D-05 2.12D-09 1.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -2.0247488253 -2.25D-10 2.78D-06 4.46D-11 4.4 + d= 0,ls=0.0,diis 5 -2.0247488253 -2.25D-10 2.78D-06 4.46D-11 1.8 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.024748825330 + Total DFT energy = -2.024748825325 One electron energy = -2.422142010443 - Coulomb energy = 1.330211931266 - Exchange-Corr. energy = -0.932818746153 + Coulomb energy = 1.330211931279 + Exchange-Corr. energy = -0.932818746162 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999211955 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.585969D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.523162 1 He s 2 0.402992 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.704910D-03 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.484464 1 He s 3 -0.910912 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.819079D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.297373 1 He s 2 -1.574277 1 He s 4 -0.976547 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.700142D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.956027 1 He s 1 -1.564718 1 He s 3 -1.182444 1 He s 4 0.386473 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -8654,22 +12474,126 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.04E-4 2.06E-4 2.08E-4 4.16E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 1.20E-2 1.25E-2 1.30E-2 1.27E-2 1.27E-2 1.27E-2 2.53E-3 0.0 0.0 0.0 +dft:xcrho 40 42 50 0.0 2.50E-4 1.00E-3 6.18E-4 6.29E-4 6.35E-4 1.27E-5 0.0 0.0 0.0 +dft:tabcd 40 42 50 0.0 5.00E-4 2.00E-3 6.00E-4 6.05E-4 6.12E-4 1.22E-5 0.0 0.0 0.0 +dft:ebf 40 42 50 9.99E-4 1.50E-3 3.00E-3 9.23E-4 9.28E-4 9.39E-4 1.88E-5 0.0 0.0 0.0 +dft:excf 40 42 50 2.00E-3 2.75E-3 4.00E-3 3.60E-3 3.73E-3 3.84E-3 7.69E-5 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 2.48E-4 2.49E-4 2.49E-4 2.26E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.73E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 7.69E-4 7.71E-4 7.72E-4 7.72E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 2.87E-3 2.87E-3 2.88E-3 5.75E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.20E-2 1.25E-2 1.30E-2 1.32E-2 1.32E-2 1.32E-2 2.64E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 1.50E-3 1.56E-3 1.58E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.50E-3 2.00E-3 2.77E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.30E-2 3.47E-2 3.60E-2 3.75E-2 3.75E-2 3.75E-2 3.75E-2 0.0 0.0 0.0 +dft:total 1 1 1 3.90E-2 4.07E-2 4.30E-2 4.44E-2 4.44E-2 4.44E-2 4.44E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s - Task times cpu: 0.1s wall: 0.2s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 1.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8687,12 +12611,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN I RPA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -8704,7 +12628,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8719,7 +12643,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8728,18 +12652,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN1RPA Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -8748,105 +12666,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 1.8 + Time prior to 1st pass: 1.8 - Time after variat. SCF: 4.4 - Time prior to 1st pass: 4.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.0262638452 -2.03D+00 1.71D-01 2.25D-01 4.4 + d= 0,ls=0.0,diis 1 -2.0262638387 -2.03D+00 1.71D-01 2.25D-01 1.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -2.0606252991 -3.44D-02 3.38D-02 8.51D-03 4.5 + d= 0,ls=0.0,diis 2 -2.0606252933 -3.44D-02 3.38D-02 8.51D-03 1.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -2.0618789930 -1.25D-03 4.81D-04 1.73D-06 4.5 + d= 0,ls=0.0,diis 3 -2.0618789930 -1.25D-03 4.81D-04 1.73D-06 1.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -2.0618791432 -1.50D-07 1.15D-05 2.16D-09 4.5 + d= 0,ls=0.0,diis 4 -2.0618791432 -1.50D-07 1.15D-05 2.16D-09 1.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -2.0618791434 -2.30D-10 2.82D-06 4.58D-11 4.5 + d= 0,ls=0.0,diis 5 -2.0618791434 -2.30D-10 2.82D-06 4.58D-11 1.9 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.061879143411 - One electron energy = -2.422216504114 - Coulomb energy = 1.330551689941 - Exchange-Corr. energy = -0.970214329238 + Total DFT energy = -2.061879143406 + One electron energy = -2.422216504111 + Coulomb energy = 1.330551689951 + Exchange-Corr. energy = -0.970214329246 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 1.999999212311 - - Total iterative time = 0.1s + Numeric. integr. density = 1.999999212310 + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.606605D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.523032 1 He s 2 0.403358 1 He s - + Vector 2 Occ=1.000000D+00 E=-1.653314D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.484148 1 He s 3 -0.909885 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.799415D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.297748 1 He s 2 -1.574050 1 He s 4 -0.977035 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.698039D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.956117 1 He s 1 -1.564713 1 He s 3 -1.182563 1 He s 4 0.386528 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -8860,22 +12782,742 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.06E-4 2.08E-4 2.11E-4 4.22E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 1.00E-2 1.20E-2 1.30E-2 1.21E-2 1.21E-2 1.21E-2 2.43E-3 0.0 0.0 0.0 +dft:xcrho 40 42 45 0.0 2.50E-4 9.99E-4 6.19E-4 6.25E-4 6.34E-4 1.41E-5 0.0 0.0 0.0 +dft:tabcd 40 42 45 1.00E-3 1.50E-3 2.00E-3 5.99E-4 6.07E-4 6.17E-4 1.37E-5 0.0 0.0 0.0 +dft:ebf 40 42 45 0.0 7.50E-4 1.00E-3 9.08E-4 9.26E-4 9.47E-4 2.10E-5 0.0 0.0 0.0 +dft:excf 40 42 45 2.00E-3 2.25E-3 3.00E-3 3.56E-3 3.70E-3 3.78E-3 8.41E-5 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.38E-4 2.40E-4 2.42E-4 2.20E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.72E-5 3.86E-5 7.72E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 7.68E-4 7.69E-4 7.70E-4 7.70E-5 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 7.50E-4 2.00E-3 2.86E-3 2.86E-3 2.86E-3 5.72E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.00E-2 1.20E-2 1.30E-2 1.27E-2 1.27E-2 1.27E-2 2.53E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 2.50E-4 1.00E-3 1.50E-3 1.55E-3 1.57E-3 2.06E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.25E-3 3.00E-3 2.77E-3 2.79E-3 2.79E-3 2.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.00E-2 3.30E-2 3.50E-2 3.70E-2 3.70E-2 3.70E-2 3.70E-2 0.0 0.0 0.0 +dft:total 1 1 1 3.60E-2 3.85E-2 4.20E-2 4.41E-2 4.41E-2 4.41E-2 4.41E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.0s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 T F F F F 1.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN II Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 1.9 + Time prior to 1st pass: 1.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069953 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9893792763 -1.99D+00 1.70D-01 2.24D-01 1.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -2.0235053491 -3.41D-02 3.36D-02 8.44D-03 1.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -2.0247486769 -1.24D-03 4.79D-04 1.71D-06 1.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -2.0247488251 -1.48D-07 1.14D-05 2.12D-09 1.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -2.0247488253 -2.25D-10 2.78D-06 4.46D-11 1.9 + 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2.024748825325 + One electron energy = -2.422142010443 + Coulomb energy = 1.330211931279 + Exchange-Corr. energy = -0.932818746162 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999211955 + + Total iterative time = 0.0s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.585969D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.523162 1 He s 2 0.402992 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.704910D-03 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.484464 1 He s 3 -0.910912 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.819079D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.297373 1 He s 2 -1.574277 1 He s + 4 -0.976547 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.700142D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.956027 1 He s 1 -1.564718 1 He s + 3 -1.182444 1 He s 4 0.386473 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 7.50E-4 1.00E-3 2.18E-4 2.19E-4 2.21E-4 4.42E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.30E-2 1.42E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 1.40E-2 1.45E-2 1.50E-2 1.57E-2 1.57E-2 1.57E-2 3.15E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 0.0 1.25E-3 2.00E-3 6.16E-4 6.36E-4 6.49E-4 1.30E-5 0.0 0.0 0.0 +dft:tabcd 35 42 50 0.0 1.00E-3 2.00E-3 6.03E-4 6.10E-4 6.19E-4 1.24E-5 0.0 0.0 0.0 +dft:ebf 35 42 50 2.00E-3 2.00E-3 2.00E-3 9.16E-4 9.32E-4 9.52E-4 1.90E-5 0.0 0.0 0.0 +dft:excf 35 42 50 4.00E-3 5.00E-3 6.00E-3 6.15E-3 6.36E-3 6.83E-3 1.37E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.39E-4 2.41E-4 2.42E-4 2.20E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.46E-5 3.57E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 7.75E-4 7.78E-4 7.81E-4 7.81E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 2.87E-3 2.87E-3 2.87E-3 5.74E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.50E-2 1.52E-2 1.60E-2 1.63E-2 1.63E-2 1.63E-2 3.26E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.75E-3 2.00E-3 1.50E-3 1.55E-3 1.57E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.50E-3 2.00E-3 2.78E-3 2.80E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.40E-2 3.70E-2 4.00E-2 4.06E-2 4.06E-2 4.06E-2 4.06E-2 0.0 0.0 0.0 +dft:total 1 1 1 3.80E-2 4.32E-2 4.80E-2 4.82E-2 4.82E-2 4.82E-2 4.82E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.76D-04s + + + Task times cpu: 0.0s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 T F F F F 1.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN III Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 1.9 + Time prior to 1st pass: 1.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069953 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9893792763 -1.99D+00 1.70D-01 2.24D-01 1.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -2.0235053491 -3.41D-02 3.36D-02 8.44D-03 1.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -2.0247486769 -1.24D-03 4.79D-04 1.71D-06 1.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -2.0247488251 -1.48D-07 1.14D-05 2.12D-09 1.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -2.0247488253 -2.25D-10 2.78D-06 4.46D-11 1.9 + 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2.024748825325 + One electron energy = -2.422142010443 + Coulomb energy = 1.330211931279 + Exchange-Corr. energy = -0.932818746162 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999211955 + + Total iterative time = 0.0s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.585969D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.523162 1 He s 2 0.402992 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.704910D-03 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.484464 1 He s 3 -0.910912 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.819079D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.297373 1 He s 2 -1.574277 1 He s + 4 -0.976547 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.700142D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.956027 1 He s 1 -1.564718 1 He s + 3 -1.182444 1 He s 4 0.386473 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.17E-4 2.20E-4 2.22E-4 4.44E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 1.40E-2 1.40E-2 1.40E-2 1.51E-2 1.51E-2 1.51E-2 3.03E-3 0.0 0.0 0.0 +dft:xcrho 35 42 45 0.0 7.50E-4 1.00E-3 6.15E-4 6.30E-4 6.46E-4 1.43E-5 0.0 0.0 0.0 +dft:tabcd 35 42 45 0.0 7.50E-4 1.00E-3 5.97E-4 6.07E-4 6.20E-4 1.38E-5 0.0 0.0 0.0 +dft:ebf 35 42 45 9.99E-4 1.25E-3 2.00E-3 9.01E-4 9.25E-4 9.47E-4 2.10E-5 0.0 0.0 0.0 +dft:excf 35 42 45 7.00E-3 7.25E-3 8.00E-3 6.28E-3 6.48E-3 6.89E-3 1.53E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.41E-4 2.41E-4 2.42E-4 2.20E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.53E-5 3.68E-5 3.84E-5 7.68E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 7.79E-4 7.79E-4 7.79E-4 7.79E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 2.88E-3 2.88E-3 2.88E-3 5.76E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.60E-2 1.60E-2 1.60E-2 1.57E-2 1.57E-2 1.57E-2 3.14E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.00E-3 1.00E-3 1.49E-3 1.54E-3 1.56E-3 2.05E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.25E-3 3.00E-3 2.78E-3 2.80E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.80E-2 3.87E-2 3.90E-2 4.00E-2 4.00E-2 4.00E-2 4.00E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.40E-2 4.47E-2 4.50E-2 4.71E-2 4.71E-2 4.71E-2 4.71E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s Task times cpu: 0.1s wall: 0.1s - - + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 T F F F F 1.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8893,12 +13535,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN IV Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -8910,7 +13552,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8925,7 +13567,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -8934,18 +13576,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN2 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -8954,105 +13590,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.0 + Time prior to 1st pass: 2.0 - Time after variat. SCF: 4.6 - Time prior to 1st pass: 4.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9893792778 -1.99D+00 1.70D-01 2.24D-01 4.6 + d= 0,ls=0.0,diis 1 -1.9893792763 -1.99D+00 1.70D-01 2.24D-01 2.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -2.0235053505 -3.41D-02 3.36D-02 8.44D-03 4.6 + d= 0,ls=0.0,diis 2 -2.0235053491 -3.41D-02 3.36D-02 8.44D-03 2.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -2.0247486769 -1.24D-03 4.79D-04 1.71D-06 4.7 + d= 0,ls=0.0,diis 3 -2.0247486769 -1.24D-03 4.79D-04 1.71D-06 2.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -2.0247488251 -1.48D-07 1.14D-05 2.12D-09 4.7 + d= 0,ls=0.0,diis 4 -2.0247488251 -1.48D-07 1.14D-05 2.12D-09 2.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -2.0247488253 -2.25D-10 2.78D-06 4.46D-11 4.7 + d= 0,ls=0.0,diis 5 -2.0247488253 -2.25D-10 2.78D-06 4.46D-11 2.0 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.024748825330 + Total DFT energy = -2.024748825325 One electron energy = -2.422142010443 - Coulomb energy = 1.330211931266 - Exchange-Corr. energy = -0.932818746153 + Coulomb energy = 1.330211931279 + Exchange-Corr. energy = -0.932818746162 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999211955 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.585969D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.523162 1 He s 2 0.402992 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.704910D-03 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.484464 1 He s 3 -0.910912 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.819079D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.297373 1 He s 2 -1.574277 1 He s 4 -0.976547 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.700142D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.956027 1 He s 1 -1.564718 1 He s 3 -1.182444 1 He s 4 0.386473 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -9066,22 +13706,126 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.09E-4 2.10E-4 2.11E-4 4.22E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 1.30E-2 1.35E-2 1.40E-2 1.37E-2 1.37E-2 1.37E-2 2.75E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 0.0 5.00E-4 2.00E-3 6.15E-4 6.30E-4 6.40E-4 1.28E-5 0.0 0.0 0.0 +dft:tabcd 35 42 50 0.0 5.00E-4 1.00E-3 5.97E-4 6.08E-4 6.19E-4 1.24E-5 0.0 0.0 0.0 +dft:ebf 35 42 50 0.0 2.50E-4 1.00E-3 8.97E-4 9.22E-4 9.45E-4 1.89E-5 0.0 0.0 0.0 +dft:excf 35 42 50 3.00E-3 4.75E-3 6.00E-3 4.92E-3 5.16E-3 5.45E-3 1.09E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 2.45E-4 2.45E-4 2.47E-4 2.24E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.67E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.50E-3 2.00E-3 7.77E-4 7.79E-4 7.81E-4 7.81E-5 0.0 0.0 0.0 +dft:diis 5 5 5 9.99E-4 1.75E-3 3.00E-3 2.86E-3 2.86E-3 2.86E-3 5.71E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.30E-2 1.37E-2 1.40E-2 1.43E-2 1.43E-2 1.43E-2 2.86E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.75E-3 3.00E-3 1.51E-3 1.56E-3 1.59E-3 2.09E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.78E-3 2.80E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.10E-2 3.37E-2 3.60E-2 3.86E-2 3.86E-2 3.86E-2 3.86E-2 0.0 0.0 0.0 +dft:total 1 1 1 3.60E-2 3.95E-2 4.20E-2 4.52E-2 4.52E-2 4.52E-2 4.52E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.76D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 T F T T F 1.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -9099,12 +13843,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local + Hartree-Fock (Exact) Exchange 1.000 VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -9116,7 +13860,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9131,7 +13875,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -9140,18 +13884,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN3 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -9160,105 +13898,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.0 + Time prior to 1st pass: 2.0 - Time after variat. SCF: 4.7 - Time prior to 1st pass: 4.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9893792778 -1.99D+00 1.70D-01 2.24D-01 4.8 + d= 0,ls=0.0,diis 1 -1.9893792763 -1.99D+00 1.70D-01 2.24D-01 2.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -2.0235053505 -3.41D-02 3.36D-02 8.44D-03 4.8 + d= 0,ls=0.0,diis 2 -2.0235053491 -3.41D-02 3.36D-02 8.44D-03 2.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -2.0247486769 -1.24D-03 4.79D-04 1.71D-06 4.8 + d= 0,ls=0.0,diis 3 -2.0247486769 -1.24D-03 4.79D-04 1.71D-06 2.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -2.0247488251 -1.48D-07 1.14D-05 2.12D-09 4.9 + d= 0,ls=0.0,diis 4 -2.0247488251 -1.48D-07 1.14D-05 2.12D-09 2.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -2.0247488253 -2.25D-10 2.78D-06 4.46D-11 4.9 + d= 0,ls=0.0,diis 5 -2.0247488253 -2.25D-10 2.78D-06 4.46D-11 2.0 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.024748825330 + Total DFT energy = -2.024748825325 One electron energy = -2.422142010443 - Coulomb energy = 1.330211931266 - Exchange-Corr. energy = -0.932818746153 + Coulomb energy = 1.330211931279 + Exchange-Corr. energy = -0.932818746162 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999211955 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.585969D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.523162 1 He s 2 0.402992 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.704910D-03 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.484464 1 He s 3 -0.910912 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.819079D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.297373 1 He s 2 -1.574277 1 He s 4 -0.976547 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.700142D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.956027 1 He s 1 -1.564718 1 He s 3 -1.182444 1 He s 4 0.386473 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -9272,22 +14014,126 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.04E-4 2.05E-4 2.06E-4 4.12E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.50E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 0.0 0.0 0.0 +dft: xc 5 5 5 1.30E-2 1.50E-2 1.60E-2 1.40E-2 1.40E-2 1.40E-2 2.80E-3 0.0 0.0 0.0 +dft:xcrho 40 42 45 0.0 2.50E-4 1.00E-3 6.16E-4 6.31E-4 6.47E-4 1.44E-5 0.0 0.0 0.0 +dft:tabcd 40 42 45 0.0 7.50E-4 2.00E-3 5.97E-4 7.06E-4 1.01E-3 2.25E-5 0.0 0.0 0.0 +dft:ebf 40 42 45 1.00E-3 1.50E-3 3.00E-3 9.09E-4 9.28E-4 9.44E-4 2.10E-5 0.0 0.0 0.0 +dft:excf 40 42 45 4.00E-3 5.00E-3 6.00E-3 4.96E-3 5.12E-3 5.26E-3 1.17E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 2.44E-4 2.45E-4 2.46E-4 2.24E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.58E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 7.72E-4 7.74E-4 7.76E-4 7.76E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.85E-3 2.85E-3 2.85E-3 5.71E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.30E-2 1.50E-2 1.60E-2 1.45E-2 1.45E-2 1.45E-2 2.91E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.75E-3 4.00E-3 1.51E-3 1.57E-3 1.59E-3 2.09E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.75E-3 3.00E-3 2.85E-3 2.86E-3 2.87E-3 2.87E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.40E-2 3.75E-2 4.00E-2 3.96E-2 3.96E-2 3.96E-2 3.96E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.00E-2 4.40E-2 4.60E-2 4.80E-2 4.80E-2 4.80E-2 4.80E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -9305,12 +14151,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -9322,7 +14168,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9337,7 +14183,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -9346,18 +14192,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN4 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -9366,517 +14206,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.1 + Time prior to 1st pass: 2.1 - Time after variat. SCF: 4.9 - Time prior to 1st pass: 4.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9893792778 -1.99D+00 1.70D-01 2.24D-01 5.0 + d= 0,ls=0.0,diis 1 -1.9894714381 -1.99D+00 1.70D-01 2.24D-01 2.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -2.0235053505 -3.41D-02 3.36D-02 8.44D-03 5.0 + d= 0,ls=0.0,diis 2 -2.0235991285 -3.41D-02 3.36D-02 8.44D-03 2.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -2.0247486769 -1.24D-03 4.79D-04 1.71D-06 5.0 + d= 0,ls=0.0,diis 3 -2.0248425262 -1.24D-03 4.79D-04 1.71D-06 2.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -2.0247488251 -1.48D-07 1.14D-05 2.12D-09 5.0 + d= 0,ls=0.0,diis 4 -2.0248426744 -1.48D-07 1.14D-05 2.12D-09 2.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -2.0247488253 -2.25D-10 2.78D-06 4.46D-11 5.1 + d= 0,ls=0.0,diis 5 -2.0248426746 -2.25D-10 2.78D-06 4.46D-11 2.1 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.024748825330 - One electron energy = -2.422142010443 - Coulomb energy = 1.330211931266 - Exchange-Corr. energy = -0.932818746153 + Total DFT energy = -2.024842674636 + One electron energy = -2.422142773354 + Coulomb energy = 1.330214423202 + Exchange-Corr. energy = -0.932914324483 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 1.999999211955 - - Total iterative time = 0.1s + Numeric. integr. density = 1.999999211958 + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.585969D+00 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.523162 1 He s 2 0.402992 1 He s - - Vector 2 Occ=1.000000D+00 E= 1.704910D-03 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.484464 1 He s 3 -0.910912 1 He s - - Vector 3 Occ=0.000000D+00 E= 2.819079D+00 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.297373 1 He s 2 -1.574277 1 He s - 4 -0.976547 1 He s - - Vector 4 Occ=0.000000D+00 E= 1.700142D+01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.956027 1 He s 1 -1.564718 1 He s - 3 -1.182444 1 He s 4 0.386473 1 He s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=0.000000D+00 E=-1.999455D+00 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.534436 1 He s 2 0.393903 1 He s - - Vector 2 Occ=0.000000D+00 E=-4.297210D-01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.425783 1 He s 3 -0.779137 1 He s - 2 -0.179463 1 He s - - Vector 3 Occ=0.000000D+00 E= 1.660957D+00 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.326776 1 He s 2 -1.542767 1 He s - 4 -1.055360 1 He s - - Vector 4 Occ=0.000000D+00 E= 1.518102D+01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.976638 1 He s 1 -1.563709 1 He s - 3 -1.213669 1 He s 4 0.400374 1 He s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 - beta 1 2 3 4 - overlap 1.000 0.998 0.998 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 2.0000 (Exact = 2.0000) - - - Task times cpu: 0.2s wall: 0.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 2 - Alpha electrons : 2 - Beta electrons : 0 - Charge : 0 - Spin multiplicity: 3 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 4 - number of shells: 4 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - He 0.35 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN5 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2.86104912 - - Non-variational initial energy - ------------------------------ - - Total energy = -2.861049 - 1-e energy = -3.886256 - 2-e energy = 1.025207 - HOMO = -0.917921 - LUMO = 0.533533 - - Time after variat. SCF: 5.1 - Time prior to 1st pass: 5.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 - Stack Space remaining (MW): 13.11 13107061 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9893792778 -1.99D+00 1.70D-01 2.24D-01 5.1 - 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -2.0235053505 -3.41D-02 3.36D-02 8.44D-03 5.1 - 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -2.0247486769 -1.24D-03 4.79D-04 1.71D-06 5.2 - 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -2.0247488251 -1.48D-07 1.14D-05 2.12D-09 5.2 - 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -2.0247488253 -2.25D-10 2.78D-06 4.46D-11 5.2 - 0.00D+00 0.00D+00 - - - Total DFT energy = -2.024748825330 - One electron energy = -2.422142010443 - Coulomb energy = 1.330211931266 - Exchange-Corr. energy = -0.932818746153 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 1.999999211955 - - Total iterative time = 0.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.585969D+00 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.523162 1 He s 2 0.402992 1 He s - - Vector 2 Occ=1.000000D+00 E= 1.704910D-03 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.484464 1 He s 3 -0.910912 1 He s - - Vector 3 Occ=0.000000D+00 E= 2.819079D+00 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.297373 1 He s 2 -1.574277 1 He s - 4 -0.976547 1 He s - - Vector 4 Occ=0.000000D+00 E= 1.700142D+01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.956027 1 He s 1 -1.564718 1 He s - 3 -1.182444 1 He s 4 0.386473 1 He s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=0.000000D+00 E=-1.999455D+00 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.534436 1 He s 2 0.393903 1 He s - - Vector 2 Occ=0.000000D+00 E=-4.297210D-01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.425783 1 He s 3 -0.779137 1 He s - 2 -0.179463 1 He s - - Vector 3 Occ=0.000000D+00 E= 1.660957D+00 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.326776 1 He s 2 -1.542767 1 He s - 4 -1.055360 1 He s - - Vector 4 Occ=0.000000D+00 E= 1.518102D+01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.976638 1 He s 1 -1.563709 1 He s - 3 -1.213669 1 He s 4 0.400374 1 He s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 - beta 1 2 3 4 - overlap 1.000 0.998 0.998 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 2.0000 (Exact = 2.0000) - - - Task times cpu: 0.2s wall: 0.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 2 - Alpha electrons : 2 - Beta electrons : 0 - Charge : 0 - Spin multiplicity: 3 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 4 - number of shells: 4 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - He 0.35 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PW91 LDA Correlation (JP Perdew, Y Wang, Phys.Rev.B 45, 13244 (1992) doi:10.1103/PhysRevB.45.13244) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2.86104912 - - Non-variational initial energy - ------------------------------ - - Total energy = -2.861049 - 1-e energy = -3.886256 - 2-e energy = 1.025207 - HOMO = -0.917921 - LUMO = 0.533533 - - Time after variat. SCF: 5.2 - Time prior to 1st pass: 5.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 - Stack Space remaining (MW): 13.11 13107061 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9894714397 -1.99D+00 1.70D-01 2.24D-01 5.3 - 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -2.0235991299 -3.41D-02 3.36D-02 8.44D-03 5.3 - 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -2.0248425262 -1.24D-03 4.79D-04 1.71D-06 5.3 - 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -2.0248426744 -1.48D-07 1.14D-05 2.12D-09 5.4 - 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -2.0248426746 -2.25D-10 2.78D-06 4.46D-11 5.4 - 0.00D+00 0.00D+00 - - - Total DFT energy = -2.024842674641 - One electron energy = -2.422142773355 - Coulomb energy = 1.330214423189 - Exchange-Corr. energy = -0.932914324474 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 1.999999211959 - - Total iterative time = 0.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.586035D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.523162 1 He s 2 0.402993 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.658165D-03 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.484461 1 He s 3 -0.910903 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.819020D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.297376 1 He s 2 -1.574276 1 He s 4 -0.976552 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.700135D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.956028 1 He s 1 -1.564718 1 He s 3 -1.182445 1 He s 4 0.386473 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -9890,22 +14322,126 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.05E-4 2.07E-4 2.09E-4 4.18E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 1.10E-2 1.10E-2 1.10E-2 1.21E-2 1.21E-2 1.21E-2 2.41E-3 0.0 0.0 0.0 +dft:xcrho 40 42 45 9.99E-4 1.00E-3 1.00E-3 6.18E-4 6.31E-4 6.43E-4 1.43E-5 0.0 0.0 0.0 +dft:tabcd 40 42 45 0.0 5.00E-4 1.00E-3 6.00E-4 6.07E-4 6.20E-4 1.38E-5 0.0 0.0 0.0 +dft:ebf 40 42 45 0.0 5.00E-4 1.00E-3 9.08E-4 9.25E-4 9.48E-4 2.11E-5 0.0 0.0 0.0 +dft:excf 40 42 45 3.00E-3 3.00E-3 3.00E-3 3.55E-3 3.66E-3 3.74E-3 8.31E-5 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 2.45E-4 2.46E-4 2.49E-4 2.26E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.98E-5 4.19E-5 4.43E-5 8.87E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.50E-3 2.00E-3 7.82E-4 7.84E-4 7.85E-4 7.85E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.50E-3 3.00E-3 2.88E-3 2.88E-3 2.88E-3 5.76E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.20E-2 1.27E-2 1.30E-2 1.26E-2 1.26E-2 1.26E-2 2.52E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 7.50E-4 1.00E-3 1.50E-3 1.54E-3 1.57E-3 2.06E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.50E-3 3.00E-3 2.77E-3 2.79E-3 2.79E-3 2.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.50E-2 3.52E-2 3.60E-2 3.69E-2 3.69E-2 3.69E-2 3.69E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.10E-2 4.15E-2 4.20E-2 4.37E-2 4.37E-2 4.37E-2 4.37E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 T T F F F 1.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -9923,12 +14459,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -9940,7 +14476,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9955,7 +14491,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -9964,18 +14500,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B97 Correlation (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -9984,105 +14514,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.1 + Time prior to 1st pass: 2.1 - Time after variat. SCF: 5.4 - Time prior to 1st pass: 5.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9569298506 -1.96D+00 1.75D-01 2.16D-01 5.4 + d= 0,ls=0.0,diis 1 -1.9569298505 -1.96D+00 1.75D-01 2.16D-01 2.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9903927418 -3.35D-02 3.46D-02 7.65D-03 5.5 + d= 0,ls=0.0,diis 2 -1.9903927417 -3.35D-02 3.46D-02 7.65D-03 2.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9915235225 -1.13D-03 1.14D-04 2.36D-06 5.5 + d= 0,ls=0.0,diis 3 -1.9915235225 -1.13D-03 1.14D-04 2.36D-06 2.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9915236107 -8.82D-08 2.42D-05 1.52D-09 5.6 + d= 0,ls=0.0,diis 4 -1.9915236107 -8.82D-08 2.42D-05 1.52D-09 2.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9915236110 -3.03D-10 3.52D-07 5.46D-12 5.6 + d= 0,ls=0.0,diis 5 -1.9915236110 -3.03D-10 3.52D-07 5.46D-12 2.2 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.991523611020 + Total DFT energy = -1.991523611015 One electron energy = -2.423080741328 - Coulomb energy = 1.329629206723 - Exchange-Corr. energy = -0.898072076415 + Coulomb energy = 1.329629206737 + Exchange-Corr. energy = -0.898072076424 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999216009 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.570718D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.528179 1 He s 2 0.397445 1 He s - + Vector 2 Occ=1.000000D+00 E= 2.045251D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.480556 1 He s 3 -0.903992 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.817379D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.300491 1 He s 2 -1.578509 1 He s 4 -0.982652 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.703795D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.953374 1 He s 1 -1.564907 1 He s 3 -1.179458 1 He s 4 0.385688 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -10096,22 +14630,126 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.06E-4 2.07E-4 2.08E-4 4.16E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 3.60E-2 3.75E-2 3.80E-2 3.85E-2 3.85E-2 3.85E-2 7.69E-3 0.0 0.0 0.0 +dft:xcrho 30 42 50 0.0 1.50E-3 3.00E-3 1.37E-3 1.40E-3 1.44E-3 2.89E-5 0.0 0.0 0.0 +dft:tabcd 30 42 50 0.0 1.75E-3 3.00E-3 1.79E-3 1.83E-3 1.89E-3 3.79E-5 0.0 0.0 0.0 +dft:ebf 30 42 50 9.99E-4 1.50E-3 3.00E-3 2.56E-3 2.63E-3 2.70E-3 5.41E-5 0.0 0.0 0.0 +dft:excf 30 42 50 2.30E-2 2.50E-2 2.70E-2 2.48E-2 2.52E-2 2.59E-2 5.18E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.44E-4 2.45E-4 2.49E-4 2.26E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.46E-5 3.59E-5 3.67E-5 7.34E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.75E-3 2.00E-3 7.88E-4 7.90E-4 7.91E-4 7.91E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 2.00E-3 3.00E-3 2.88E-3 2.88E-3 2.88E-3 5.76E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 3.60E-2 3.75E-2 3.80E-2 3.90E-2 3.90E-2 3.90E-2 7.80E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 3.00E-3 4.00E-3 1.53E-3 1.57E-3 1.59E-3 2.09E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 2.00E-3 3.00E-3 2.78E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.50E-2 5.92E-2 6.20E-2 6.33E-2 6.33E-2 6.33E-2 6.33E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.90E-2 6.47E-2 6.90E-2 7.02E-2 7.02E-2 7.02E-2 7.02E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 T T F F F 1.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -10129,12 +14767,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997-1 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -10146,7 +14784,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10161,7 +14799,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10170,18 +14808,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B97-1 Correlation (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -10190,105 +14822,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.2 + Time prior to 1st pass: 2.2 - Time after variat. SCF: 5.7 - Time prior to 1st pass: 5.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9538600140 -1.95D+00 1.76D-01 2.15D-01 5.7 + d= 0,ls=0.0,diis 1 -1.9538600141 -1.95D+00 1.76D-01 2.15D-01 2.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9872813386 -3.34D-02 3.47D-02 7.56D-03 5.8 + d= 0,ls=0.0,diis 2 -1.9872813387 -3.34D-02 3.47D-02 7.56D-03 2.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9883996346 -1.12D-03 7.89D-05 2.59D-06 5.8 + d= 0,ls=0.0,diis 3 -1.9883996346 -1.12D-03 7.89D-05 2.59D-06 2.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9883997300 -9.54D-08 2.46D-05 1.64D-09 5.9 + d= 0,ls=0.0,diis 4 -1.9883997300 -9.54D-08 2.46D-05 1.64D-09 2.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9883997303 -3.19D-10 3.16D-07 4.12D-12 5.9 + d= 0,ls=0.0,diis 5 -1.9883997303 -3.19D-10 3.16D-07 4.12D-12 2.2 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.988399730336 + Total DFT energy = -1.988399730331 One electron energy = -2.423227386290 - Coulomb energy = 1.329618718004 - Exchange-Corr. energy = -0.894791062050 + Coulomb energy = 1.329618718018 + Exchange-Corr. energy = -0.894791062059 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999216712 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.569704D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.528918 1 He s 2 0.396660 1 He s - + Vector 2 Occ=1.000000D+00 E= 2.244311D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.479882 1 He s 3 -0.902710 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.815977D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.301046 1 He s 2 -1.579101 1 He s 4 -0.983696 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.704205D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.952990 1 He s 1 -1.564934 1 He s 3 -1.179026 1 He s 4 0.385579 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -10302,22 +14938,126 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.04E-4 2.05E-4 2.08E-4 4.16E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.42E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 3.70E-2 3.82E-2 3.90E-2 3.84E-2 3.84E-2 3.85E-2 7.69E-3 0.0 0.0 0.0 +dft:xcrho 30 42 50 0.0 7.50E-4 1.00E-3 1.35E-3 1.38E-3 1.43E-3 2.85E-5 0.0 0.0 0.0 +dft:tabcd 30 42 50 2.00E-3 3.00E-3 4.00E-3 1.79E-3 1.83E-3 1.90E-3 3.79E-5 0.0 0.0 0.0 +dft:ebf 30 42 50 1.00E-3 2.50E-3 5.00E-3 2.55E-3 2.64E-3 2.70E-3 5.40E-5 0.0 0.0 0.0 +dft:excf 30 42 50 2.10E-2 2.45E-2 2.60E-2 2.48E-2 2.52E-2 2.59E-2 5.18E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.40E-4 2.41E-4 2.42E-4 2.20E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.61E-5 3.74E-5 7.49E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 7.69E-4 7.71E-4 7.72E-4 7.72E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 2.88E-3 2.88E-3 2.88E-3 5.77E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 3.70E-2 3.90E-2 4.00E-2 3.90E-2 3.90E-2 3.90E-2 7.80E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.75E-3 2.00E-3 1.51E-3 1.57E-3 1.58E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.50E-3 3.00E-3 2.78E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.80E-2 6.00E-2 6.20E-2 6.33E-2 6.33E-2 6.33E-2 6.33E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.40E-2 6.60E-2 6.90E-2 7.06E-2 7.06E-2 7.06E-2 7.06E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 T T F F F 1.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -10335,12 +15075,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -10352,7 +15092,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10367,7 +15107,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10376,18 +15116,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 LYP Correlation (C Lee, W Yang, RG Parr, Phys.Rev.B 37, 785 (1988) doi:10.1103/PhysRevB.37.785) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -10396,105 +15130,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.2 + Time prior to 1st pass: 2.2 - Time after variat. SCF: 5.9 - Time prior to 1st pass: 5.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9406567003 -1.94D+00 1.67D-01 2.16D-01 6.0 + d= 0,ls=0.0,diis 1 -1.9406567003 -1.94D+00 1.67D-01 2.16D-01 2.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9736072109 -3.30D-02 3.29D-02 8.07D-03 6.0 + d= 0,ls=0.0,diis 2 -1.9736072109 -3.30D-02 3.29D-02 8.07D-03 2.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9747955514 -1.19D-03 4.61D-04 1.58D-06 6.0 + d= 0,ls=0.0,diis 3 -1.9747955514 -1.19D-03 4.61D-04 1.58D-06 2.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9747956894 -1.38D-07 1.10D-05 1.94D-09 6.0 + d= 0,ls=0.0,diis 4 -1.9747956894 -1.38D-07 1.10D-05 1.94D-09 2.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9747956896 -2.03D-10 2.60D-06 3.92D-11 6.1 + d= 0,ls=0.0,diis 5 -1.9747956896 -2.03D-10 2.60D-06 3.92D-11 2.3 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.974795689611 + Total DFT energy = -1.974795689606 One electron energy = -2.421835474729 - Coulomb energy = 1.328526433256 - Exchange-Corr. energy = -0.881486648137 + Coulomb energy = 1.328526433270 + Exchange-Corr. energy = -0.881486648147 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999210501 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.552332D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.524134 1 He s 2 0.400934 1 He s - + Vector 2 Occ=1.000000D+00 E= 2.457558D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.485740 1 He s 3 -0.915381 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.848332D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.295689 1 He s 2 -1.575530 1 He s 4 -0.974563 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.703828D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.955505 1 He s 1 -1.564757 1 He s 3 -1.181832 1 He s 4 0.386217 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -10508,22 +15246,126 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.08E-4 2.09E-4 2.09E-4 4.18E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.52E-2 1.52E-2 1.52E-2 1.52E-2 0.0 0.0 0.0 +dft: xc 5 5 5 1.50E-2 1.55E-2 1.60E-2 1.57E-2 1.57E-2 1.58E-2 3.15E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 0.0 1.50E-3 2.00E-3 1.34E-3 1.39E-3 1.45E-3 2.90E-5 0.0 0.0 0.0 +dft:tabcd 35 42 50 1.00E-3 1.00E-3 1.00E-3 1.79E-3 1.83E-3 1.91E-3 3.83E-5 0.0 0.0 0.0 +dft:ebf 35 42 50 3.00E-3 4.25E-3 5.00E-3 2.59E-3 2.65E-3 2.77E-3 5.54E-5 0.0 0.0 0.0 +dft:excf 35 42 50 1.00E-3 1.75E-3 3.00E-3 2.97E-3 3.06E-3 3.25E-3 6.51E-5 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.43E-4 2.44E-4 2.45E-4 2.23E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.95E-5 4.15E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 7.69E-4 7.70E-4 7.71E-4 7.71E-5 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 2.86E-3 2.86E-3 2.86E-3 5.73E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.60E-2 1.62E-2 1.70E-2 1.63E-2 1.63E-2 1.63E-2 3.26E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 1.00E-3 2.00E-3 1.50E-3 1.55E-3 1.56E-3 2.06E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.50E-3 2.00E-3 2.80E-3 2.82E-3 2.83E-3 2.83E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.50E-2 3.80E-2 3.90E-2 4.06E-2 4.06E-2 4.06E-2 4.06E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.10E-2 4.40E-2 4.60E-2 4.78E-2 4.78E-2 4.78E-2 4.78E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 T F F F F 1.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -10541,12 +15383,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -10558,7 +15400,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10573,7 +15415,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10582,18 +15424,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew81 Correlation (JP Perdew, A Zunger, Phys.Rev. B 23, 5048 (1981) doi:10.1103/PhysRevB.23.5048) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -10602,105 +15438,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.3 + Time prior to 1st pass: 2.3 - Time after variat. SCF: 6.1 - Time prior to 1st pass: 6.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9897218670 -1.99D+00 1.70D-01 2.24D-01 6.1 + d= 0,ls=0.0,diis 1 -1.9897218654 -1.99D+00 1.70D-01 2.24D-01 2.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -2.0238431999 -3.41D-02 3.36D-02 8.44D-03 6.1 + d= 0,ls=0.0,diis 2 -2.0238431985 -3.41D-02 3.36D-02 8.44D-03 2.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -2.0250866343 -1.24D-03 4.79D-04 1.71D-06 6.1 + d= 0,ls=0.0,diis 3 -2.0250866343 -1.24D-03 4.79D-04 1.71D-06 2.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -2.0250867827 -1.48D-07 1.14D-05 2.12D-09 6.2 + d= 0,ls=0.0,diis 4 -2.0250867827 -1.48D-07 1.14D-05 2.12D-09 2.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -2.0250867829 -2.25D-10 2.78D-06 4.46D-11 6.2 + d= 0,ls=0.0,diis 5 -2.0250867829 -2.25D-10 2.78D-06 4.46D-11 2.3 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.025086782913 - One electron energy = -2.422143675779 - Coulomb energy = 1.330209391112 - Exchange-Corr. energy = -0.933152498246 + Total DFT energy = -2.025086782908 + One electron energy = -2.422143675778 + Coulomb energy = 1.330209391125 + Exchange-Corr. energy = -0.933152498255 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999211961 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.586151D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.523175 1 He s 2 0.402971 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.503410D-03 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.484458 1 He s 3 -0.910906 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.818863D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.297371 1 He s 2 -1.574278 1 He s 4 -0.976555 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.700119D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.956031 1 He s 1 -1.564718 1 He s 3 -1.182446 1 He s 4 0.386474 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -10714,22 +15554,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.08E-4 2.08E-4 2.09E-4 4.18E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 9.00E-3 1.00E-2 1.10E-2 1.12E-2 1.12E-2 1.12E-2 2.23E-3 0.0 0.0 0.0 +dft:xcrho 40 42 50 0.0 0.0 0.0 6.09E-4 6.29E-4 6.47E-4 1.29E-5 0.0 0.0 0.0 +dft:tabcd 40 42 50 0.0 0.0 0.0 5.91E-4 6.32E-4 7.44E-4 1.49E-5 0.0 0.0 0.0 +dft:ebf 40 42 50 0.0 7.50E-4 2.00E-3 8.93E-4 9.26E-4 9.52E-4 1.90E-5 0.0 0.0 0.0 +dft:excf 40 42 50 2.00E-3 2.50E-3 3.00E-3 2.39E-3 2.58E-3 2.68E-3 5.36E-5 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 2.44E-4 2.45E-4 2.47E-4 2.24E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.36E-5 3.47E-5 3.58E-5 7.15E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 7.73E-4 7.74E-4 7.76E-4 7.76E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 2.86E-3 2.86E-3 2.86E-3 5.71E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 9.00E-3 1.00E-2 1.10E-2 1.17E-2 1.17E-2 1.17E-2 2.34E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 0.0 0.0 1.48E-3 1.54E-3 1.56E-3 2.05E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.00E-3 3.00E-3 2.81E-3 2.83E-3 2.84E-3 2.84E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.20E-2 3.42E-2 3.60E-2 3.61E-2 3.61E-2 3.61E-2 3.61E-2 0.0 0.0 0.0 +dft:total 1 1 1 3.80E-2 4.00E-2 4.20E-2 4.31E-2 4.31E-2 4.31E-2 4.31E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + perdew86 is a nonlocal functional; adding perdew81 local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 T F F F F 1.000000 0.000000 + 4 F T F F F 1.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -10747,12 +15692,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -10764,7 +15710,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10779,7 +15725,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10788,18 +15734,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew86 Correlation (JP Perdew, Phys.Rev. B 33, 8822 (1986) doi:10.1103/PhysRevB.33.8822) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -10808,103 +15748,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.3 + Time prior to 1st pass: 2.3 - Time after variat. SCF: 6.2 - Time prior to 1st pass: 6.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9486250323 -1.95D+00 1.66D-01 2.05D-01 6.2 + d= 0,ls=0.0,diis 1 -1.9486250308 -1.95D+00 1.66D-01 2.05D-01 2.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9804347053 -3.18D-02 3.33D-02 8.26D-03 6.3 + d= 0,ls=0.0,diis 2 -1.9804347039 -3.18D-02 3.33D-02 8.26D-03 2.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9816648509 -1.23D-03 5.27D-04 2.72D-06 6.3 + d= 0,ls=0.0,diis 3 -1.9816648509 -1.23D-03 5.27D-04 2.72D-06 2.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9816650561 -2.05D-07 7.99D-06 1.93D-09 6.3 + d= 0,ls=0.0,diis 4 -1.9816650561 -2.05D-07 7.99D-06 1.93D-09 2.4 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.981665056107 - One electron energy = -2.421731423095 - Coulomb energy = 1.327276926650 - Exchange-Corr. energy = -0.887210559662 + Total DFT energy = -1.981665056103 + One electron energy = -2.421731423092 + Coulomb energy = 1.327276926648 + Exchange-Corr. energy = -0.887210559659 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999210158 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.557967D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.523853 1 He s 2 0.400939 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.241394D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.485968 1 He s 3 -0.917020 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.843927D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.295937 1 He s 2 -1.578138 1 He s 4 -0.974257 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.706517D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.953369 1 He s 1 -1.564992 1 He s 3 -1.180205 1 He s 4 0.385734 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -10918,22 +15862,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.67E-4 1.68E-4 1.68E-4 4.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.40E-2 1.50E-2 1.60E-2 1.59E-2 1.59E-2 1.59E-2 3.98E-3 0.0 0.0 0.0 +dft:xcrho 28 34 40 0.0 7.50E-4 1.00E-3 1.10E-3 1.11E-3 1.12E-3 2.79E-5 0.0 0.0 0.0 +dft:tabcd 28 34 40 1.00E-3 2.25E-3 3.00E-3 1.78E-3 1.81E-3 1.85E-3 4.61E-5 0.0 0.0 0.0 +dft:ebf 28 34 40 9.99E-4 2.00E-3 3.00E-3 2.08E-3 2.10E-3 2.18E-3 5.44E-5 0.0 0.0 0.0 +dft:excf 28 34 40 4.00E-3 5.00E-3 6.00E-3 4.89E-3 5.03E-3 5.22E-3 1.31E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 2.00E-4 2.02E-4 2.05E-4 2.28E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.03E-5 3.17E-5 3.31E-5 8.29E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.16E-4 6.17E-4 6.18E-4 7.73E-5 0.0 0.0 0.0 +dft:diis 4 4 4 0.0 1.00E-3 2.00E-3 2.35E-3 2.35E-3 2.35E-3 5.87E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.40E-2 1.50E-2 1.60E-2 1.63E-2 1.63E-2 1.63E-2 4.09E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.25E-3 2.00E-3 1.22E-3 1.26E-3 1.27E-3 2.09E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 2.78E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.50E-2 3.62E-2 3.90E-2 3.96E-2 3.96E-2 3.96E-2 3.96E-2 0.0 0.0 0.0 +dft:total 1 1 1 3.90E-2 4.27E-2 4.70E-2 4.73E-2 4.73E-2 4.73E-2 4.73E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + perdew91 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 1.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -10951,12 +16000,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -10968,7 +16018,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10983,7 +16033,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10992,18 +16042,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew91 Correlation (JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, C. Fiolhais, Phys.Rev. B 46, 6671 (1992) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -11012,103 +16056,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.4 + Time prior to 1st pass: 2.4 - Time after variat. SCF: 6.4 - Time prior to 1st pass: 6.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9585979090 -1.96D+00 1.66D-01 2.14D-01 6.4 + d= 0,ls=0.0,diis 1 -1.9585979090 -1.96D+00 1.66D-01 2.14D-01 2.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9915262597 -3.29D-02 3.35D-02 8.53D-03 6.5 + d= 0,ls=0.0,diis 2 -1.9915262597 -3.29D-02 3.35D-02 8.53D-03 2.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9927869157 -1.26D-03 4.55D-04 2.35D-06 6.5 + d= 0,ls=0.0,diis 3 -1.9927869157 -1.26D-03 4.55D-04 2.35D-06 2.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9927870642 -1.48D-07 3.76D-06 1.29D-09 6.6 + d= 0,ls=0.0,diis 4 -1.9927870642 -1.48D-07 3.76D-06 1.29D-09 2.4 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.992787064167 + Total DFT energy = -1.992787064162 One electron energy = -2.421620114946 - Coulomb energy = 1.328536653731 - Exchange-Corr. energy = -0.899703602952 + Coulomb energy = 1.328536653745 + Exchange-Corr. energy = -0.899703602961 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999209764 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.563839D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.521662 1 He s 2 0.403558 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.007789D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.486404 1 He s 3 -0.916654 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.842716D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.295995 1 He s 2 -1.576067 1 He s 4 -0.973567 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.704613D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.954572 1 He s 1 -1.564883 1 He s 3 -1.181344 1 He s 4 0.386054 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -11122,228 +16170,126 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + Timer overhead = 4.00D-07 seconds/call - Task times cpu: 0.2s wall: 0.2s + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 5.00E-4 1.00E-3 1.72E-4 1.74E-4 1.76E-4 4.40E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.90E-2 2.02E-2 2.10E-2 2.21E-2 2.21E-2 2.21E-2 5.53E-3 0.0 0.0 0.0 +dft:xcrho 28 34 36 0.0 5.00E-4 1.00E-3 1.08E-3 1.11E-3 1.14E-3 3.16E-5 0.0 0.0 0.0 +dft:tabcd 28 34 36 1.00E-3 3.25E-3 5.00E-3 1.76E-3 1.79E-3 1.86E-3 5.15E-5 0.0 0.0 0.0 +dft:ebf 28 34 36 2.00E-3 2.50E-3 4.00E-3 2.06E-3 2.10E-3 2.16E-3 6.00E-5 0.0 0.0 0.0 +dft:excf 28 34 36 1.00E-2 1.00E-2 1.00E-2 1.03E-2 1.08E-2 1.13E-2 3.14E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.97E-4 1.99E-4 2.00E-4 2.23E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.77E-5 2.88E-5 3.05E-5 7.63E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 7.50E-4 1.00E-3 6.24E-4 6.26E-4 6.28E-4 7.84E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.75E-3 2.00E-3 2.34E-3 2.35E-3 2.35E-3 5.87E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.00E-2 2.07E-2 2.20E-2 2.26E-2 2.26E-2 2.26E-2 5.64E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 0.0 0.0 1.21E-3 1.24E-3 1.26E-3 2.06E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 2.79E-3 2.80E-3 2.81E-3 2.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.10E-2 4.30E-2 4.40E-2 4.58E-2 4.58E-2 4.58E-2 4.58E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.80E-2 4.90E-2 5.10E-2 5.28E-2 5.28E-2 5.28E-2 5.28E-2 0.0 0.0 0.0 - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 2 - Alpha electrons : 2 - Beta electrons : 0 - Charge : 0 - Spin multiplicity: 3 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 4 - number of shells: 4 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - He 0.35 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 OP Correlation (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2.86104912 - - Non-variational initial energy - ------------------------------ - - Total energy = -2.861049 - 1-e energy = -3.886256 - 2-e energy = 1.025207 - HOMO = -0.917921 - LUMO = 0.533533 - - Time after variat. SCF: 6.6 - Time prior to 1st pass: 6.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 - Stack Space remaining (MW): 13.11 13107061 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9406567003 -1.94D+00 1.67D-01 2.16D-01 6.6 - 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9736072109 -3.30D-02 3.29D-02 8.07D-03 6.6 - 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9747955514 -1.19D-03 4.61D-04 1.58D-06 6.6 - 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9747956894 -1.38D-07 1.10D-05 1.94D-09 6.7 - 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9747956896 -2.03D-10 2.60D-06 3.92D-11 6.7 - 0.00D+00 0.00D+00 - - - Total DFT energy = -1.974795689611 - One electron energy = -2.421835474729 - Coulomb energy = 1.328526433256 - Exchange-Corr. energy = -0.881486648137 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 1.999999210501 - - Total iterative time = 0.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.552332D+00 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.524134 1 He s 2 0.400934 1 He s - - Vector 2 Occ=1.000000D+00 E= 2.457558D-02 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.485740 1 He s 3 -0.915381 1 He s - - Vector 3 Occ=0.000000D+00 E= 2.848332D+00 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.295689 1 He s 2 -1.575530 1 He s - 4 -0.974563 1 He s - - Vector 4 Occ=0.000000D+00 E= 1.703828D+01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.955505 1 He s 1 -1.564757 1 He s - 3 -1.181832 1 He s 4 0.386217 1 He s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=0.000000D+00 E=-1.999455D+00 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.534436 1 He s 2 0.393903 1 He s - - Vector 2 Occ=0.000000D+00 E=-4.297210D-01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.425783 1 He s 3 -0.779137 1 He s - 2 -0.179463 1 He s - - Vector 3 Occ=0.000000D+00 E= 1.660957D+00 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.326776 1 He s 2 -1.542767 1 He s - 4 -1.055360 1 He s - - Vector 4 Occ=0.000000D+00 E= 1.518102D+01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.976638 1 He s 1 -1.563709 1 He s - 3 -1.213669 1 He s 4 0.400374 1 He s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 - beta 1 2 3 4 - overlap 1.000 0.998 0.998 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 2.0000 (Exact = 2.0000) + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s Task times cpu: 0.1s wall: 0.1s - - + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 T T F F F 1.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -11361,12 +16307,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + OP_Becke88 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -11378,7 +16324,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11393,7 +16339,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11402,18 +16348,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -11422,105 +16362,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.4 + Time prior to 1st pass: 2.4 - Time after variat. SCF: 6.7 - Time prior to 1st pass: 6.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9406567003 -1.94D+00 1.67D-01 2.16D-01 6.8 + d= 0,ls=0.0,diis 1 -1.9406567003 -1.94D+00 1.67D-01 2.16D-01 2.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9736072109 -3.30D-02 3.29D-02 8.07D-03 6.8 + d= 0,ls=0.0,diis 2 -1.9736072109 -3.30D-02 3.29D-02 8.07D-03 2.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9747955514 -1.19D-03 4.61D-04 1.58D-06 6.9 + d= 0,ls=0.0,diis 3 -1.9747955514 -1.19D-03 4.61D-04 1.58D-06 2.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9747956894 -1.38D-07 1.10D-05 1.94D-09 7.0 + d= 0,ls=0.0,diis 4 -1.9747956894 -1.38D-07 1.10D-05 1.94D-09 2.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9747956896 -2.03D-10 2.60D-06 3.92D-11 7.1 + d= 0,ls=0.0,diis 5 -1.9747956896 -2.03D-10 2.60D-06 3.92D-11 2.5 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.974795689611 + Total DFT energy = -1.974795689606 One electron energy = -2.421835474729 - Coulomb energy = 1.328526433256 - Exchange-Corr. energy = -0.881486648137 + Coulomb energy = 1.328526433270 + Exchange-Corr. energy = -0.881486648147 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999210501 - Total iterative time = 0.4s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.552332D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.524134 1 He s 2 0.400934 1 He s - + Vector 2 Occ=1.000000D+00 E= 2.457558D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.485740 1 He s 3 -0.915381 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.848332D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.295689 1 He s 2 -1.575530 1 He s 4 -0.974563 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.703828D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.955505 1 He s 1 -1.564757 1 He s 3 -1.181832 1 He s 4 0.386217 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -11534,22 +16478,126 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.06E-4 2.07E-4 2.10E-4 4.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 9.00E-3 1.12E-2 1.20E-2 1.34E-2 1.34E-2 1.34E-2 2.68E-3 0.0 0.0 0.0 +dft:xcrho 30 42 50 1.00E-3 2.50E-3 3.00E-3 1.36E-3 1.38E-3 1.41E-3 2.82E-5 0.0 0.0 0.0 +dft:tabcd 30 42 50 0.0 0.0 0.0 1.63E-4 1.64E-4 1.66E-4 3.31E-6 0.0 0.0 0.0 +dft:ebf 30 42 50 1.00E-3 2.00E-3 3.00E-3 2.56E-3 2.63E-3 2.83E-3 5.65E-5 0.0 0.0 0.0 +dft:excf 30 42 50 1.00E-3 2.50E-3 3.00E-3 2.47E-3 2.55E-3 2.77E-3 5.53E-5 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 7.50E-4 1.00E-3 2.48E-4 2.49E-4 2.50E-4 2.28E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 7.50E-4 1.00E-3 3.58E-5 4.12E-5 4.46E-5 8.92E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 5.00E-4 1.00E-3 7.86E-4 7.86E-4 7.87E-4 7.87E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.25E-3 3.00E-3 2.89E-3 2.89E-3 2.89E-3 5.79E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.10E-2 1.30E-2 1.40E-2 1.40E-2 1.40E-2 1.40E-2 2.80E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.25E-3 2.00E-3 1.52E-3 1.56E-3 1.58E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 1.75E-3 3.00E-3 2.79E-3 2.81E-3 2.81E-3 2.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.30E-2 3.42E-2 3.60E-2 3.84E-2 3.84E-2 3.84E-2 3.84E-2 0.0 0.0 0.0 +dft:total 1 1 1 3.80E-2 3.97E-2 4.20E-2 4.52E-2 4.52E-2 4.52E-2 4.52E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s - Task times cpu: 0.4s wall: 0.4s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 T T F F F 1.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -11567,12 +16615,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + OPTC Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -11584,7 +16632,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11599,7 +16647,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11608,18 +16656,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 FT97 Correlation (M Filatov, W Thiel, Int.J.Quant.Chem. 62, 603 (1997) doi:10.1002/(SICI)1097-461X(1997)62:6<603::AID-QUA4>3.0.CO;2-#) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -11628,105 +16670,417 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.5 + Time prior to 1st pass: 2.5 - Time after variat. SCF: 7.1 - Time prior to 1st pass: 7.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9459778478 -1.95D+00 1.65D-01 2.27D-01 7.1 + d= 0,ls=0.0,diis 1 -1.9406567003 -1.94D+00 1.67D-01 2.16D-01 2.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9794675492 -3.35D-02 3.21D-02 6.95D-03 7.2 + d= 0,ls=0.0,diis 2 -1.9736072109 -3.30D-02 3.29D-02 8.07D-03 2.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9804634558 -9.96D-04 8.43D-04 1.13D-05 7.2 + d= 0,ls=0.0,diis 3 -1.9747955514 -1.19D-03 4.61D-04 1.58D-06 2.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9804648714 -1.42D-06 1.12D-04 9.99D-08 7.2 + d= 0,ls=0.0,diis 4 -1.9747956894 -1.38D-07 1.10D-05 1.94D-09 2.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9804648866 -1.52D-08 2.51D-06 7.15D-11 7.3 + d= 0,ls=0.0,diis 5 -1.9747956896 -2.03D-10 2.60D-06 3.92D-11 2.5 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.980464886599 - One electron energy = -2.421492091705 - Coulomb energy = 1.328017470661 - Exchange-Corr. energy = -0.886990265555 + Total DFT energy = -1.974795689606 + One electron energy = -2.421835474729 + Coulomb energy = 1.328526433270 + Exchange-Corr. energy = -0.881486648147 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999210501 + + Total iterative time = 0.0s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.552332D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.524134 1 He s 2 0.400934 1 He s + + Vector 2 Occ=1.000000D+00 E= 2.457558D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.485740 1 He s 3 -0.915381 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.848332D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.295689 1 He s 2 -1.575530 1 He s + 4 -0.974563 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.703828D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.955505 1 He s 1 -1.564757 1 He s + 3 -1.181832 1 He s 4 0.386217 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.14E-4 2.16E-4 2.19E-4 4.38E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 3.10E-2 3.20E-2 3.30E-2 3.42E-2 3.42E-2 3.42E-2 6.85E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 0.0 5.00E-4 1.00E-3 1.37E-3 1.38E-3 1.40E-3 2.80E-5 0.0 0.0 0.0 +dft:tabcd 35 42 50 2.00E-3 2.25E-3 3.00E-3 1.80E-3 1.83E-3 1.87E-3 3.74E-5 0.0 0.0 0.0 +dft:ebf 35 42 50 2.00E-3 3.25E-3 5.00E-3 2.60E-3 2.66E-3 2.80E-3 5.60E-5 0.0 0.0 0.0 +dft:excf 35 42 50 1.90E-2 2.05E-2 2.10E-2 1.99E-2 2.04E-2 2.11E-2 4.22E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.45E-4 2.47E-4 2.49E-4 2.26E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.79E-5 4.05E-5 8.11E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 7.74E-4 7.74E-4 7.76E-4 7.76E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.50E-3 3.00E-3 2.90E-3 2.90E-3 2.90E-3 5.80E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 3.30E-2 3.40E-2 3.50E-2 3.48E-2 3.48E-2 3.48E-2 6.96E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 0.0 0.0 1.50E-3 1.55E-3 1.58E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.00E-3 3.00E-3 2.79E-3 2.81E-3 2.82E-3 2.82E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.40E-2 5.62E-2 5.70E-2 5.92E-2 5.92E-2 5.92E-2 5.92E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.10E-2 6.27E-2 6.40E-2 6.64E-2 6.64E-2 6.64E-2 6.64E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 T T F F F 1.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Filatov Thiel 1997 Method C Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 2.6 + Time prior to 1st pass: 2.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069953 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9459778478 -1.95D+00 1.65D-01 2.27D-01 2.6 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9794675492 -3.35D-02 3.21D-02 6.95D-03 2.6 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9804634558 -9.96D-04 8.43D-04 1.13D-05 2.6 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9804648714 -1.42D-06 1.12D-04 9.99D-08 2.6 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -1.9804648866 -1.52D-08 2.51D-06 7.15D-11 2.6 + 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -1.980464886595 + One electron energy = -2.421492091704 + Coulomb energy = 1.328017470673 + Exchange-Corr. energy = -0.886990265563 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999209088 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.552520D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.522894 1 He s 2 0.401531 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.739852D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.487019 1 He s 3 -0.918718 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.848897D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.294610 1 He s 2 -1.575445 1 He s 4 -0.972550 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.704183D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.955539 1 He s 1 -1.564758 1 He s 3 -1.181887 1 He s 4 0.386171 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -11740,22 +17094,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.08E-4 2.09E-4 2.10E-4 4.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 2.10E-2 2.25E-2 2.30E-2 2.27E-2 2.27E-2 2.27E-2 4.54E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 0.0 7.49E-4 1.00E-3 1.32E-3 1.38E-3 1.43E-3 2.86E-5 0.0 0.0 0.0 +dft:tabcd 35 42 50 9.99E-4 2.00E-3 3.00E-3 1.93E-3 2.01E-3 2.18E-3 4.36E-5 0.0 0.0 0.0 +dft:ebf 35 42 50 1.00E-3 2.25E-3 4.00E-3 2.59E-3 2.63E-3 2.72E-3 5.43E-5 0.0 0.0 0.0 +dft:excf 35 42 50 9.00E-3 1.05E-2 1.20E-2 9.32E-3 9.56E-3 1.00E-2 2.00E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.44E-4 2.45E-4 2.46E-4 2.24E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.55E-5 3.64E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 5.00E-4 1.00E-3 7.81E-4 7.83E-4 7.84E-4 7.84E-5 0.0 0.0 0.0 +dft:diis 5 5 5 9.99E-4 1.50E-3 2.00E-3 2.88E-3 2.88E-3 2.88E-3 5.77E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 2.10E-2 2.25E-2 2.30E-2 2.32E-2 2.32E-2 2.32E-2 4.65E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 5.00E-4 1.00E-3 1.51E-3 1.56E-3 1.58E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.25E-3 3.00E-3 2.78E-3 2.80E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.10E-2 4.40E-2 4.60E-2 4.76E-2 4.76E-2 4.76E-2 4.76E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.60E-2 4.95E-2 5.20E-2 5.50E-2 5.50E-2 5.50E-2 5.50E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -11773,12 +17232,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -11790,7 +17250,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11805,7 +17265,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11814,18 +17274,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PBE Correlation (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -11834,103 +17288,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.6 + Time prior to 1st pass: 2.6 - Time after variat. SCF: 7.3 - Time prior to 1st pass: 7.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9571524001 -1.96D+00 1.65D-01 2.14D-01 7.3 + d= 0,ls=0.0,diis 1 -1.9571524001 -1.96D+00 1.65D-01 2.14D-01 2.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9900151077 -3.29D-02 3.36D-02 8.55D-03 7.4 + d= 0,ls=0.0,diis 2 -1.9900151077 -3.29D-02 3.36D-02 8.55D-03 2.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9912783451 -1.26D-03 4.54D-04 2.47D-06 7.4 + d= 0,ls=0.0,diis 3 -1.9912783451 -1.26D-03 4.54D-04 2.47D-06 2.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9912784946 -1.49D-07 3.13D-06 1.28D-09 7.4 + d= 0,ls=0.0,diis 4 -1.9912784945 -1.49D-07 3.13D-06 1.28D-09 2.6 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.991278494552 + Total DFT energy = -1.991278494547 One electron energy = -2.421580710926 - Coulomb energy = 1.328438462703 - Exchange-Corr. energy = -0.898136246329 + Coulomb energy = 1.328438462717 + Exchange-Corr. energy = -0.898136246338 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999209613 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.562250D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.521427 1 He s 2 0.403679 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.042228D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.486532 1 He s 3 -0.917060 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.844263D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.295959 1 He s 2 -1.576245 1 He s 4 -0.973371 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.705086D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.954410 1 He s 1 -1.564900 1 He s 3 -1.181204 1 He s 4 0.386003 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -11944,22 +17402,126 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 7.49E-4 1.00E-3 1.73E-4 1.74E-4 1.75E-4 4.38E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.50E-2 1.50E-2 1.50E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.80E-2 1.87E-2 1.90E-2 2.05E-2 2.05E-2 2.05E-2 5.12E-3 0.0 0.0 0.0 +dft:xcrho 24 34 40 0.0 1.25E-3 2.00E-3 1.06E-3 1.11E-3 1.16E-3 2.90E-5 0.0 0.0 0.0 +dft:tabcd 24 34 40 1.00E-3 2.00E-3 4.00E-3 1.66E-3 1.78E-3 1.87E-3 4.66E-5 0.0 0.0 0.0 +dft:ebf 24 34 40 1.00E-3 2.00E-3 4.00E-3 1.97E-3 2.10E-3 2.16E-3 5.40E-5 0.0 0.0 0.0 +dft:excf 24 34 40 7.00E-3 9.50E-3 1.20E-2 8.39E-3 9.19E-3 9.75E-3 2.44E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.99E-4 1.99E-4 2.01E-4 2.23E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.79E-5 2.89E-5 3.00E-5 7.51E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 1.00E-3 1.75E-3 2.00E-3 6.27E-4 6.29E-4 6.30E-4 7.87E-5 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.50E-3 4.00E-3 2.36E-3 2.36E-3 2.37E-3 5.91E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.00E-2 2.05E-2 2.10E-2 2.09E-2 2.09E-2 2.09E-2 5.23E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.00E-3 1.00E-3 1.21E-3 1.25E-3 1.27E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.00E-3 3.00E-3 2.78E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.20E-2 4.27E-2 4.30E-2 4.49E-2 4.49E-2 4.49E-2 4.49E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.80E-2 4.85E-2 4.90E-2 5.21E-2 5.21E-2 5.21E-2 5.21E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 7.14D-05s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 T T F F F 1.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -11977,12 +17539,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + PKZB99 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -11994,7 +17556,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12009,7 +17571,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12018,18 +17580,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PKZB Correlation (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -12038,105 +17594,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.7 + Time prior to 1st pass: 2.7 - Time after variat. SCF: 7.4 - Time prior to 1st pass: 7.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9406567003 -1.94D+00 1.67D-01 2.16D-01 7.5 + d= 0,ls=0.0,diis 1 -1.9406567003 -1.94D+00 1.67D-01 2.16D-01 2.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9736072109 -3.30D-02 3.29D-02 8.07D-03 7.5 + d= 0,ls=0.0,diis 2 -1.9736072109 -3.30D-02 3.29D-02 8.07D-03 2.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9747955514 -1.19D-03 4.61D-04 1.58D-06 7.6 + d= 0,ls=0.0,diis 3 -1.9747955514 -1.19D-03 4.61D-04 1.58D-06 2.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9747956894 -1.38D-07 1.10D-05 1.94D-09 7.6 + d= 0,ls=0.0,diis 4 -1.9747956894 -1.38D-07 1.10D-05 1.94D-09 2.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9747956896 -2.03D-10 2.60D-06 3.92D-11 7.6 + d= 0,ls=0.0,diis 5 -1.9747956896 -2.03D-10 2.60D-06 3.92D-11 2.7 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.974795689611 + Total DFT energy = -1.974795689606 One electron energy = -2.421835474729 - Coulomb energy = 1.328526433256 - Exchange-Corr. energy = -0.881486648137 + Coulomb energy = 1.328526433270 + Exchange-Corr. energy = -0.881486648147 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999210501 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.552332D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.524134 1 He s 2 0.400934 1 He s - + Vector 2 Occ=1.000000D+00 E= 2.457558D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.485740 1 He s 3 -0.915381 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.848332D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.295689 1 He s 2 -1.575530 1 He s 4 -0.974563 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.703828D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.955505 1 He s 1 -1.564757 1 He s 3 -1.181832 1 He s 4 0.386217 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -12150,22 +17710,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.11E-4 2.13E-4 2.14E-4 4.29E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 2.00E-2 2.07E-2 2.10E-2 2.11E-2 2.11E-2 2.11E-2 4.23E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 1.00E-3 3.00E-3 4.00E-3 2.56E-3 2.63E-3 2.77E-3 5.54E-5 0.0 0.0 0.0 +dft:tabcd 35 42 50 0.0 0.0 0.0 1.60E-4 1.62E-4 1.64E-4 3.27E-6 0.0 0.0 0.0 +dft:ebf 35 42 50 0.0 1.00E-3 2.00E-3 2.58E-3 2.64E-3 2.75E-3 5.50E-5 0.0 0.0 0.0 +dft:excf 35 42 50 8.00E-3 1.00E-2 1.40E-2 8.08E-3 8.39E-3 8.90E-3 1.78E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.45E-4 2.48E-4 2.52E-4 2.29E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.67E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 7.82E-4 7.84E-4 7.86E-4 7.86E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 4.50E-3 5.00E-3 2.91E-3 2.91E-3 2.91E-3 5.82E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 2.00E-2 2.07E-2 2.10E-2 2.17E-2 2.17E-2 2.17E-2 4.34E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 0.0 0.0 1.50E-3 1.55E-3 1.57E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.00E-3 3.00E-3 2.79E-3 2.81E-3 2.81E-3 2.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.40E-2 4.47E-2 4.60E-2 4.61E-2 4.61E-2 4.61E-2 4.61E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.00E-2 5.12E-2 5.20E-2 5.36E-2 5.36E-2 5.36E-2 5.36E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + csogga11 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F T F F F 1.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -12183,12 +17848,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + SOGGA11 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -12200,7 +17865,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12215,7 +17880,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12224,18 +17889,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 SOGGA11 Correlation (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -12244,107 +17903,111 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.7 + Time prior to 1st pass: 2.7 - Time after variat. SCF: 7.6 - Time prior to 1st pass: 7.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.0230900511 -2.02D+00 1.66D-01 2.62D-01 7.7 + d= 0,ls=0.0,diis 1 -2.0230900343 -2.02D+00 1.66D-01 2.62D-01 2.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -2.0595670921 -3.65D-02 3.34D-02 8.95D-03 7.7 + d= 0,ls=0.0,diis 2 -2.0595670771 -3.65D-02 3.34D-02 8.95D-03 2.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -2.0610092296 -1.44D-03 1.98D-03 7.76D-05 7.8 + d= 0,ls=0.0,diis 3 -2.0610092296 -1.44D-03 1.98D-03 7.76D-05 2.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -2.0610198739 -1.06D-05 3.52D-04 3.92D-07 7.8 + d= 0,ls=0.0,diis 4 -2.0610198739 -1.06D-05 3.52D-04 3.92D-07 2.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -2.0610199428 -6.89D-08 2.12D-05 8.09D-09 7.9 + d= 0,ls=0.0,diis 5 -2.0610199428 -6.89D-08 2.12D-05 8.09D-09 2.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 6 -2.0610199440 -1.19D-09 3.81D-07 3.10D-12 7.9 + d= 0,ls=0.0,diis 6 -2.0610199440 -1.19D-09 3.81D-07 3.10D-12 2.7 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.061019943983 + Total DFT energy = -2.061019943979 One electron energy = -2.421278733080 - Coulomb energy = 1.334443998841 - Exchange-Corr. energy = -0.974185209744 + Coulomb energy = 1.334443998885 + Exchange-Corr. energy = -0.974185209784 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999209981 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.596955D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.516635 1 He s 2 0.408193 1 He s - + Vector 2 Occ=1.000000D+00 E=-9.005444D-03 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.486449 1 He s 3 -0.912420 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.829391D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.294095 1 He s 2 -1.562799 1 He s 4 -0.972662 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.686230D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.964418 1 He s 1 -1.563920 1 He s 3 -1.190488 1 He s 4 0.389112 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -12358,22 +18021,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.51E-4 2.52E-4 2.54E-4 4.23E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 6 6 6 2.10E-2 2.15E-2 2.20E-2 2.33E-2 2.33E-2 2.33E-2 3.88E-3 0.0 0.0 0.0 +dft:xcrho 48 51 54 1.00E-3 1.50E-3 2.00E-3 1.62E-3 1.66E-3 1.71E-3 3.17E-5 0.0 0.0 0.0 +dft:tabcd 48 51 54 2.00E-3 3.75E-3 5.00E-3 2.69E-3 2.74E-3 2.79E-3 5.16E-5 0.0 0.0 0.0 +dft:ebf 48 51 54 3.00E-3 4.00E-3 6.00E-3 3.12E-3 3.17E-3 3.23E-3 5.98E-5 0.0 0.0 0.0 +dft:excf 48 51 54 5.00E-3 6.50E-3 8.00E-3 7.88E-3 8.05E-3 8.21E-3 1.52E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 2.83E-4 2.85E-4 2.88E-4 2.22E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 1.00E-3 1.00E-3 1.00E-3 4.82E-5 4.94E-5 5.13E-5 8.54E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 9.34E-4 9.35E-4 9.35E-4 7.79E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 3.50E-3 4.00E-3 3.43E-3 3.43E-3 3.43E-3 5.72E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 2.20E-2 2.25E-2 2.30E-2 2.40E-2 2.40E-2 2.40E-2 3.99E-3 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.50E-3 3.00E-3 1.81E-3 1.86E-3 1.89E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.76E-3 2.78E-3 2.79E-3 2.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.20E-2 4.52E-2 4.80E-2 4.94E-2 4.94E-2 4.94E-2 4.94E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.60E-2 5.17E-2 5.50E-2 5.70E-2 5.70E-2 5.70E-2 5.70E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + csogga11-x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F T F F F 1.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -12391,12 +18159,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + SOGGA11-X Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -12408,7 +18176,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12423,7 +18191,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12432,18 +18200,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X Correlation (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -12452,105 +18214,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.8 + Time prior to 1st pass: 2.8 - Time after variat. SCF: 7.9 - Time prior to 1st pass: 7.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.0099404283 -2.01D+00 1.64D-01 2.63D-01 8.0 + d= 0,ls=0.0,diis 1 -2.0099404227 -2.01D+00 1.64D-01 2.63D-01 2.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -2.0496159590 -3.97D-02 3.79D-02 1.25D-02 8.0 + d= 0,ls=0.0,diis 2 -2.0496159539 -3.97D-02 3.79D-02 1.25D-02 2.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -2.0513610481 -1.75D-03 5.50D-04 3.17D-05 8.0 + d= 0,ls=0.0,diis 3 -2.0513610481 -1.75D-03 5.50D-04 3.17D-05 2.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -2.0513624700 -1.42D-06 9.82D-05 3.21D-07 8.1 + d= 0,ls=0.0,diis 4 -2.0513624700 -1.42D-06 9.82D-05 3.21D-07 2.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -2.0513624975 -2.75D-08 2.45D-06 3.06D-10 8.1 + d= 0,ls=0.0,diis 5 -2.0513624975 -2.75D-08 2.45D-06 3.06D-10 2.8 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.051362497521 - One electron energy = -2.420450300326 - Coulomb energy = 1.336046357217 - Exchange-Corr. energy = -0.966958554412 + Total DFT energy = -2.051362497516 + One electron energy = -2.420450300329 + Coulomb energy = 1.336046357232 + Exchange-Corr. energy = -0.966958554418 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999208305 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.589725D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.503695 1 He s 2 0.422898 1 He s - + Vector 2 Occ=1.000000D+00 E=-3.488585D-03 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.487955 1 He s 3 -0.913453 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.845093D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.300256 1 He s 2 -1.569043 1 He s 4 -0.971325 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.699214D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.956394 1 He s 1 -1.564751 1 He s 3 -1.183332 1 He s 4 0.386410 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -12564,22 +18330,126 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.06E-4 2.08E-4 2.10E-4 4.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 1.80E-2 1.95E-2 2.00E-2 2.05E-2 2.05E-2 2.05E-2 4.10E-3 0.0 0.0 0.0 +dft:xcrho 30 42 50 0.0 5.00E-4 1.00E-3 1.36E-3 1.38E-3 1.41E-3 2.82E-5 0.0 0.0 0.0 +dft:tabcd 30 42 50 2.00E-3 2.75E-3 3.00E-3 2.23E-3 2.28E-3 2.37E-3 4.75E-5 0.0 0.0 0.0 +dft:ebf 30 42 50 1.00E-3 2.25E-3 3.00E-3 2.57E-3 2.64E-3 2.80E-3 5.61E-5 0.0 0.0 0.0 +dft:excf 30 42 50 5.00E-3 6.50E-3 9.00E-3 6.46E-3 6.68E-3 7.22E-3 1.44E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 2.45E-4 2.47E-4 2.48E-4 2.26E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.55E-5 3.68E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 7.73E-4 7.74E-4 7.75E-4 7.75E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 2.88E-3 2.88E-3 2.88E-3 5.76E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.80E-2 1.95E-2 2.00E-2 2.11E-2 2.11E-2 2.11E-2 4.21E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 1.51E-3 1.56E-3 1.58E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.00E-3 3.00E-3 2.77E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.00E-2 4.30E-2 4.50E-2 4.54E-2 4.54E-2 4.54E-2 4.54E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.50E-2 4.87E-2 5.10E-2 5.26E-2 5.26E-2 5.26E-2 5.26E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -12597,12 +18467,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + TPSS03 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -12614,7 +18484,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12629,7 +18499,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12638,18 +18508,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 TPSS Correlation (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -12658,105 +18522,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.8 + Time prior to 1st pass: 2.8 - Time after variat. SCF: 8.1 - Time prior to 1st pass: 8.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9406567003 -1.94D+00 1.67D-01 2.16D-01 8.2 + d= 0,ls=0.0,diis 1 -1.9406567003 -1.94D+00 1.67D-01 2.16D-01 2.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9736072109 -3.30D-02 3.29D-02 8.07D-03 8.2 + d= 0,ls=0.0,diis 2 -1.9736072109 -3.30D-02 3.29D-02 8.07D-03 2.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9747955514 -1.19D-03 4.61D-04 1.58D-06 8.3 + d= 0,ls=0.0,diis 3 -1.9747955514 -1.19D-03 4.61D-04 1.58D-06 2.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9747956894 -1.38D-07 1.10D-05 1.94D-09 8.3 + d= 0,ls=0.0,diis 4 -1.9747956894 -1.38D-07 1.10D-05 1.94D-09 2.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9747956896 -2.03D-10 2.60D-06 3.92D-11 8.3 + d= 0,ls=0.0,diis 5 -1.9747956896 -2.03D-10 2.60D-06 3.92D-11 2.9 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.974795689611 + Total DFT energy = -1.974795689606 One electron energy = -2.421835474729 - Coulomb energy = 1.328526433256 - Exchange-Corr. energy = -0.881486648137 + Coulomb energy = 1.328526433270 + Exchange-Corr. energy = -0.881486648147 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999210501 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.552332D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.524134 1 He s 2 0.400934 1 He s - + Vector 2 Occ=1.000000D+00 E= 2.457558D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.485740 1 He s 3 -0.915381 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.848332D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.295689 1 He s 2 -1.575530 1 He s 4 -0.974563 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.703828D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.955505 1 He s 1 -1.564757 1 He s 3 -1.181832 1 He s 4 0.386217 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -12770,22 +18638,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.04E-4 2.05E-4 2.07E-4 4.14E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.50E-2 1.57E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 0.0 0.0 0.0 +dft: xc 5 5 5 2.00E-2 2.07E-2 2.20E-2 2.12E-2 2.12E-2 2.12E-2 4.24E-3 0.0 0.0 0.0 +dft:xcrho 40 42 45 0.0 1.50E-3 3.00E-3 2.58E-3 2.63E-3 2.68E-3 5.96E-5 0.0 0.0 0.0 +dft:tabcd 40 42 45 0.0 0.0 0.0 1.58E-4 1.63E-4 1.70E-4 3.77E-6 0.0 0.0 0.0 +dft:ebf 40 42 45 1.00E-3 2.00E-3 4.00E-3 2.60E-3 2.65E-3 2.70E-3 6.00E-5 0.0 0.0 0.0 +dft:excf 40 42 45 8.00E-3 1.07E-2 1.50E-2 8.21E-3 8.51E-3 8.65E-3 1.92E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 7.49E-4 1.00E-3 2.50E-4 2.50E-4 2.51E-4 2.28E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.53E-5 3.62E-5 3.81E-5 7.63E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 7.82E-4 7.83E-4 7.85E-4 7.85E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.89E-3 2.89E-3 2.89E-3 5.78E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 2.00E-2 2.07E-2 2.20E-2 2.18E-2 2.18E-2 2.18E-2 4.35E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.75E-3 2.00E-3 1.51E-3 1.56E-3 1.58E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.50E-3 3.00E-3 2.79E-3 2.81E-3 2.81E-3 2.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.10E-2 4.45E-2 4.70E-2 4.68E-2 4.68E-2 4.69E-2 4.69E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.60E-2 4.95E-2 5.30E-2 5.43E-2 5.43E-2 5.43E-2 5.43E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm05 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F T F F F 1.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -12803,12 +18776,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M05 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -12820,7 +18793,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12835,7 +18808,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -12844,18 +18817,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M05 Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -12864,105 +18831,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.9 + Time prior to 1st pass: 2.9 - Time after variat. SCF: 8.3 - Time prior to 1st pass: 8.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9444087177 -1.94D+00 1.58D-01 2.22D-01 8.4 + d= 0,ls=0.0,diis 1 -1.9444087177 -1.94D+00 1.58D-01 2.22D-01 2.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9772972307 -3.29D-02 3.56D-02 8.31D-03 8.4 + d= 0,ls=0.0,diis 2 -1.9772972307 -3.29D-02 3.56D-02 8.31D-03 2.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9785310432 -1.23D-03 3.92D-04 5.08D-06 8.4 + d= 0,ls=0.0,diis 3 -1.9785310432 -1.23D-03 3.92D-04 5.08D-06 2.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9785317015 -6.58D-07 5.25D-05 1.72D-08 8.5 + d= 0,ls=0.0,diis 4 -1.9785317015 -6.58D-07 5.25D-05 1.72D-08 2.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9785317042 -2.77D-09 7.29D-07 9.37D-12 8.5 + d= 0,ls=0.0,diis 5 -1.9785317042 -2.77D-09 7.29D-07 9.37D-12 2.9 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.978531704236 + Total DFT energy = -1.978531704231 One electron energy = -2.421021276194 - Coulomb energy = 1.327951968505 - Exchange-Corr. energy = -0.885462396547 + Coulomb energy = 1.327951968519 + Exchange-Corr. energy = -0.885462396556 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999207347 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.551049D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.520353 1 He s 2 0.403684 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.710069D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.488630 1 He s 3 -0.922159 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.875938D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.294655 1 He s 2 -1.576521 1 He s 4 -0.970304 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.714140D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.954344 1 He s 1 -1.564820 1 He s 3 -1.180242 1 He s 4 0.385513 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -12976,22 +18947,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.11E-4 2.12E-4 2.14E-4 4.28E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 1.90E-2 1.95E-2 2.00E-2 2.10E-2 2.10E-2 2.10E-2 4.19E-3 0.0 0.0 0.0 +dft:xcrho 30 42 50 1.00E-3 2.00E-3 3.00E-3 2.57E-3 2.63E-3 2.73E-3 5.46E-5 0.0 0.0 0.0 +dft:tabcd 30 42 50 0.0 9.99E-4 2.00E-3 2.48E-3 2.56E-3 2.79E-3 5.59E-5 0.0 0.0 0.0 +dft:ebf 30 42 50 9.99E-4 1.25E-3 2.00E-3 2.58E-3 2.64E-3 2.77E-3 5.54E-5 0.0 0.0 0.0 +dft:excf 30 42 50 8.00E-3 9.25E-3 1.00E-2 5.40E-3 5.56E-3 6.00E-3 1.20E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 2.50E-4 2.50E-4 2.51E-4 2.28E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.60E-5 3.86E-5 7.72E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 7.71E-4 7.71E-4 7.71E-4 7.71E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.87E-3 2.87E-3 2.88E-3 5.75E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.90E-2 1.95E-2 2.00E-2 2.15E-2 2.15E-2 2.15E-2 4.30E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 1.51E-3 1.56E-3 1.58E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.50E-3 3.00E-3 2.78E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.10E-2 4.37E-2 4.50E-2 4.59E-2 4.59E-2 4.59E-2 4.59E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.70E-2 4.97E-2 5.20E-2 5.35E-2 5.35E-2 5.35E-2 5.35E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm05-2x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F T F F F 1.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -13009,12 +19085,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M05-2X Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -13026,7 +19102,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13041,7 +19117,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13050,18 +19126,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M05-2X Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -13070,105 +19140,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 2.9 + Time prior to 1st pass: 2.9 - Time after variat. SCF: 8.5 - Time prior to 1st pass: 8.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9435885660 -1.94D+00 1.63D-01 2.16D-01 8.5 + d= 0,ls=0.0,diis 1 -1.9435885660 -1.94D+00 1.63D-01 2.16D-01 2.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9763199187 -3.27D-02 2.96D-02 8.13D-03 8.6 + d= 0,ls=0.0,diis 2 -1.9763199187 -3.27D-02 2.96D-02 8.13D-03 2.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9774936264 -1.17D-03 5.52D-04 4.61D-06 8.6 + d= 0,ls=0.0,diis 3 -1.9774936264 -1.17D-03 5.52D-04 4.61D-06 3.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9774940203 -3.94D-07 2.16D-05 9.59D-09 8.6 + d= 0,ls=0.0,diis 4 -1.9774940203 -3.94D-07 2.16D-05 9.59D-09 3.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9774940207 -4.53D-10 4.58D-07 8.68D-12 8.7 + d= 0,ls=0.0,diis 5 -1.9774940207 -4.53D-10 4.58D-07 8.68D-12 3.0 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.977494020726 + Total DFT energy = -1.977494020721 One electron energy = -2.420879977314 - Coulomb energy = 1.327276099382 - Exchange-Corr. energy = -0.883890142794 + Coulomb energy = 1.327276099397 + Exchange-Corr. energy = -0.883890142803 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999206548 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.550339D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.520552 1 He s 2 0.402575 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.466138D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.489310 1 He s 3 -0.924844 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.871288D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.290435 1 He s 2 -1.571279 1 He s 4 -0.968369 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.685503D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.958848 1 He s 1 -1.564575 1 He s 3 -1.186235 1 He s 4 0.387473 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -13182,22 +19256,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 5.00E-4 1.00E-3 2.11E-4 2.13E-4 2.17E-4 4.33E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.50E-2 1.55E-2 1.60E-2 1.61E-2 1.61E-2 1.61E-2 1.61E-2 0.0 0.0 0.0 +dft: xc 5 5 5 1.70E-2 1.82E-2 1.90E-2 2.02E-2 2.02E-2 2.02E-2 4.04E-3 0.0 0.0 0.0 +dft:xcrho 35 42 45 1.00E-3 3.00E-3 4.00E-3 2.59E-3 2.64E-3 2.70E-3 5.99E-5 0.0 0.0 0.0 +dft:tabcd 35 42 45 2.00E-3 3.00E-3 4.00E-3 2.54E-3 2.61E-3 2.65E-3 5.90E-5 0.0 0.0 0.0 +dft:ebf 35 42 45 2.00E-3 2.50E-3 3.00E-3 2.60E-3 2.64E-3 2.70E-3 6.01E-5 0.0 0.0 0.0 +dft:excf 35 42 45 3.00E-3 4.50E-3 7.00E-3 5.38E-3 5.54E-3 5.64E-3 1.25E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.42E-4 2.43E-4 2.46E-4 2.23E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.80E-5 3.96E-5 7.92E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 7.88E-4 7.89E-4 7.90E-4 7.90E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 2.88E-3 2.88E-3 2.88E-3 5.77E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.80E-2 1.87E-2 2.00E-2 2.07E-2 2.07E-2 2.07E-2 4.15E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.00E-3 1.00E-3 1.49E-3 1.54E-3 1.56E-3 2.05E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.75E-3 3.00E-3 2.77E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.20E-2 4.37E-2 4.60E-2 4.59E-2 4.59E-2 4.59E-2 4.59E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.60E-2 4.80E-2 5.10E-2 5.28E-2 5.28E-2 5.28E-2 5.28E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm06 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F T F F F 1.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -13215,12 +19394,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M06 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -13232,7 +19411,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13247,7 +19426,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13256,18 +19435,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06 Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -13276,105 +19449,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.0 + Time prior to 1st pass: 3.0 - Time after variat. SCF: 8.7 - Time prior to 1st pass: 8.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9688926279 -1.97D+00 1.52D-01 1.94D-01 8.7 + d= 0,ls=0.0,diis 1 -1.9688926279 -1.97D+00 1.52D-01 1.94D-01 3.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9979177114 -2.90D-02 3.17D-02 7.51D-03 8.8 + d= 0,ls=0.0,diis 2 -1.9979177114 -2.90D-02 3.17D-02 7.51D-03 3.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9989807250 -1.06D-03 6.68D-04 2.94D-06 8.8 + d= 0,ls=0.0,diis 3 -1.9989807250 -1.06D-03 6.68D-04 2.94D-06 3.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9989809726 -2.48D-07 3.34D-05 6.03D-09 8.9 + d= 0,ls=0.0,diis 4 -1.9989809726 -2.48D-07 3.34D-05 6.03D-09 3.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9989809733 -7.43D-10 3.13D-06 3.95D-11 8.9 + d= 0,ls=0.0,diis 5 -1.9989809733 -7.43D-10 3.13D-06 3.95D-11 3.0 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.998980973346 + Total DFT energy = -1.998980973341 One electron energy = -2.420064147402 - Coulomb energy = 1.323073001274 - Exchange-Corr. energy = -0.901989827218 + Coulomb energy = 1.323073001288 + Exchange-Corr. energy = -0.901989827228 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999203518 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.552041D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.537753 1 He s 2 0.396306 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.073079D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.492926 1 He s 3 -0.927200 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.762101D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.293484 1 He s 2 -1.586712 1 He s 4 -0.966153 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.723049D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.947941 1 He s 1 -1.565052 1 He s 3 -1.170730 1 He s 4 0.382034 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -13388,22 +19565,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.09E-4 2.10E-4 2.11E-4 4.22E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.50E-2 1.55E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 0.0 0.0 0.0 +dft: xc 5 5 5 2.40E-2 2.57E-2 2.70E-2 2.77E-2 2.77E-2 2.77E-2 5.55E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 1.00E-3 1.75E-3 2.00E-3 2.60E-3 2.64E-3 2.68E-3 5.36E-5 0.0 0.0 0.0 +dft:tabcd 35 42 50 1.00E-3 2.00E-3 3.00E-3 2.53E-3 2.61E-3 2.75E-3 5.49E-5 0.0 0.0 0.0 +dft:ebf 35 42 50 0.0 2.25E-3 3.00E-3 2.59E-3 2.66E-3 2.73E-3 5.47E-5 0.0 0.0 0.0 +dft:excf 35 42 50 1.10E-2 1.37E-2 1.60E-2 1.21E-2 1.25E-2 1.31E-2 2.62E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.42E-4 2.43E-4 2.45E-4 2.22E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 7.50E-4 1.00E-3 4.24E-5 4.34E-5 4.53E-5 9.06E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 7.77E-4 7.79E-4 7.82E-4 7.82E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.87E-3 2.87E-3 2.87E-3 5.74E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 2.60E-2 2.75E-2 2.90E-2 2.83E-2 2.83E-2 2.83E-2 5.66E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.75E-3 2.00E-3 1.51E-3 1.56E-3 1.58E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 1.50E-3 2.00E-3 2.78E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.70E-2 4.95E-2 5.20E-2 5.34E-2 5.34E-2 5.34E-2 5.34E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.40E-2 5.67E-2 6.00E-2 6.11E-2 6.11E-2 6.11E-2 6.11E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm06-L uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F T F F F 1.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -13421,12 +19703,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M06-L Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -13438,7 +19720,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13453,7 +19735,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13462,18 +19744,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-L Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -13482,105 +19758,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.0 + Time prior to 1st pass: 3.0 - Time after variat. SCF: 8.9 - Time prior to 1st pass: 8.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9582076421 -1.96D+00 1.65D-01 2.06D-01 9.0 + d= 0,ls=0.0,diis 1 -1.9582076421 -1.96D+00 1.65D-01 2.06D-01 3.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9885303922 -3.03D-02 2.35D-02 4.92D-03 9.0 + d= 0,ls=0.0,diis 2 -1.9885303922 -3.03D-02 2.35D-02 4.92D-03 3.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9891551441 -6.25D-04 2.52D-04 1.79D-06 9.1 + d= 0,ls=0.0,diis 3 -1.9891551441 -6.25D-04 2.52D-04 1.79D-06 3.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9891552509 -1.07D-07 1.43D-05 8.54D-10 9.1 + d= 0,ls=0.0,diis 4 -1.9891552509 -1.07D-07 1.43D-05 8.54D-10 3.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9891552511 -1.34D-10 6.05D-07 1.74D-12 9.2 + d= 0,ls=0.0,diis 5 -1.9891552511 -1.34D-10 6.05D-07 1.74D-12 3.1 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.989155251070 + Total DFT energy = -1.989155251065 One electron energy = -2.421089418099 - Coulomb energy = 1.323228132726 - Exchange-Corr. energy = -0.891293965696 + Coulomb energy = 1.323228132740 + Exchange-Corr. energy = -0.891293965705 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999207398 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.555927D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.538618 1 He s 2 0.389981 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.429065D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.488943 1 He s 3 -0.923109 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.753614D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.291043 1 He s 2 -1.580470 1 He s 4 -0.970767 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.697941D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.953977 1 He s 1 -1.564703 1 He s 3 -1.178320 1 He s 4 0.384541 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -13594,22 +19874,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.07E-4 2.08E-4 2.09E-4 4.18E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 2.60E-2 2.70E-2 2.80E-2 2.78E-2 2.78E-2 2.78E-2 5.56E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 3.00E-3 3.75E-3 5.00E-3 2.62E-3 2.65E-3 2.70E-3 5.41E-5 0.0 0.0 0.0 +dft:tabcd 35 42 50 2.00E-3 3.00E-3 4.00E-3 2.56E-3 2.66E-3 2.92E-3 5.84E-5 0.0 0.0 0.0 +dft:ebf 35 42 50 0.0 1.25E-3 2.00E-3 2.60E-3 2.65E-3 2.71E-3 5.42E-5 0.0 0.0 0.0 +dft:excf 35 42 50 1.10E-2 1.20E-2 1.30E-2 1.22E-2 1.26E-2 1.30E-2 2.60E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.41E-4 2.43E-4 2.46E-4 2.24E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.64E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 7.71E-4 7.73E-4 7.76E-4 7.76E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 2.88E-3 2.88E-3 2.88E-3 5.77E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 2.70E-2 2.80E-2 2.90E-2 2.84E-2 2.84E-2 2.84E-2 5.67E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 1.52E-3 1.57E-3 1.61E-3 2.12E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.50E-3 3.00E-3 2.82E-3 2.83E-3 2.84E-3 2.84E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.90E-2 5.05E-2 5.20E-2 5.28E-2 5.28E-2 5.28E-2 5.28E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.40E-2 5.65E-2 5.80E-2 5.99E-2 5.99E-2 5.99E-2 5.99E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm06-2x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F T F F F 1.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -13627,12 +20012,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M06-2X Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -13644,7 +20029,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13659,7 +20044,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13668,18 +20053,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-2X Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -13688,105 +20067,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.1 + Time prior to 1st pass: 3.1 - Time after variat. SCF: 9.2 - Time prior to 1st pass: 9.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9559135133 -1.96D+00 1.49D-01 2.00D-01 9.3 + d= 0,ls=0.0,diis 1 -1.9559135133 -1.96D+00 1.49D-01 2.00D-01 3.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9852141075 -2.93D-02 2.80D-02 6.73D-03 9.3 + d= 0,ls=0.0,diis 2 -1.9852141075 -2.93D-02 2.80D-02 6.73D-03 3.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9861682923 -9.54D-04 1.31D-04 7.92D-07 9.3 + d= 0,ls=0.0,diis 3 -1.9861682923 -9.54D-04 1.31D-04 7.92D-07 3.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9861683457 -5.34D-08 1.30D-05 9.09D-10 9.4 + d= 0,ls=0.0,diis 4 -1.9861683457 -5.34D-08 1.30D-05 9.09D-10 3.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9861683458 -1.48D-10 6.18D-07 2.17D-12 9.4 + d= 0,ls=0.0,diis 5 -1.9861683458 -1.48D-10 6.18D-07 2.17D-12 3.1 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.986168345803 + Total DFT energy = -1.986168345798 One electron energy = -2.419362346335 - Coulomb energy = 1.322379115531 - Exchange-Corr. energy = -0.889185114999 + Coulomb energy = 1.322379115545 + Exchange-Corr. energy = -0.889185115009 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999200664 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.549489D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.532206 1 He s 2 0.397005 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.114754D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.495298 1 He s 3 -0.936005 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.820082D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.286057 1 He s 2 -1.577293 1 He s 4 -0.960721 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.706803D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.955575 1 He s 1 -1.564652 1 He s 3 -1.180741 1 He s 4 0.385259 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -13800,22 +20183,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.06E-4 2.07E-4 2.08E-4 4.16E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 2.50E-2 2.57E-2 2.70E-2 2.75E-2 2.75E-2 2.75E-2 5.50E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 3.00E-3 3.25E-3 4.00E-3 2.54E-3 2.64E-3 2.74E-3 5.48E-5 0.0 0.0 0.0 +dft:tabcd 35 42 50 2.00E-3 2.25E-3 3.00E-3 2.53E-3 2.59E-3 2.65E-3 5.30E-5 0.0 0.0 0.0 +dft:ebf 35 42 50 1.00E-3 2.00E-3 3.00E-3 2.59E-3 2.65E-3 2.73E-3 5.45E-5 0.0 0.0 0.0 +dft:excf 35 42 50 1.10E-2 1.25E-2 1.40E-2 1.22E-2 1.25E-2 1.29E-2 2.58E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.44E-4 2.45E-4 2.46E-4 2.23E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.72E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 8.00E-4 8.00E-4 8.01E-4 8.01E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 2.91E-3 2.91E-3 2.91E-3 5.82E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 2.50E-2 2.57E-2 2.70E-2 2.80E-2 2.80E-2 2.80E-2 5.61E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.25E-3 3.00E-3 1.51E-3 1.57E-3 1.59E-3 2.09E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.00E-3 2.00E-3 2.77E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.60E-2 4.82E-2 5.00E-2 5.24E-2 5.24E-2 5.24E-2 5.24E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.00E-2 5.35E-2 5.70E-2 5.93E-2 5.93E-2 5.93E-2 5.93E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.76D-04s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm06-hf uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F T F F F 1.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -13833,12 +20321,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M06-HF Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -13850,7 +20338,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13865,7 +20353,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13874,18 +20362,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-HF Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -13894,105 +20376,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.2 + Time prior to 1st pass: 3.2 - Time after variat. SCF: 9.5 - Time prior to 1st pass: 9.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9487248993 -1.95D+00 1.37D-01 2.06D-01 9.5 + d= 0,ls=0.0,diis 1 -1.9487248993 -1.95D+00 1.37D-01 2.06D-01 3.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9784927935 -2.98D-02 2.85D-02 8.54D-03 9.6 + d= 0,ls=0.0,diis 2 -1.9784927935 -2.98D-02 2.85D-02 8.54D-03 3.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9797069587 -1.21D-03 5.13D-04 1.47D-05 9.6 + d= 0,ls=0.0,diis 3 -1.9797069587 -1.21D-03 5.13D-04 1.47D-05 3.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9797083728 -1.41D-06 6.05D-05 8.82D-08 9.6 + d= 0,ls=0.0,diis 4 -1.9797083728 -1.41D-06 6.05D-05 8.82D-08 3.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9797083806 -7.75D-09 2.98D-06 4.93D-10 9.7 + d= 0,ls=0.0,diis 5 -1.9797083806 -7.75D-09 2.98D-06 4.93D-10 3.2 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.979708380596 + Total DFT energy = -1.979708380591 One electron energy = -2.417331330307 - Coulomb energy = 1.321711981182 - Exchange-Corr. energy = -0.884089031471 + Coulomb energy = 1.321711981196 + Exchange-Corr. energy = -0.884089031480 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999193822 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.544577D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.524136 1 He s 2 0.404470 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.136736D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.501634 1 He s 3 -0.949925 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.907962D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.278707 1 He s 2 -1.570056 1 He s 4 -0.949866 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.705245D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.960247 1 He s 1 -1.564446 1 He s 3 -1.187422 1 He s 4 0.387318 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -14006,22 +20492,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.08E-4 2.10E-4 2.12E-4 4.24E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 2.30E-2 2.60E-2 2.70E-2 2.82E-2 2.82E-2 2.82E-2 5.65E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 0.0 1.00E-3 2.00E-3 2.61E-3 2.63E-3 2.67E-3 5.35E-5 0.0 0.0 0.0 +dft:tabcd 35 42 50 9.99E-4 2.25E-3 3.00E-3 2.50E-3 2.58E-3 2.74E-3 5.47E-5 0.0 0.0 0.0 +dft:ebf 35 42 50 2.00E-3 3.50E-3 5.00E-3 2.60E-3 2.66E-3 2.73E-3 5.45E-5 0.0 0.0 0.0 +dft:excf 35 42 50 1.00E-2 1.22E-2 1.50E-2 1.21E-2 1.25E-2 1.31E-2 2.61E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.42E-4 2.43E-4 2.45E-4 2.22E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.61E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.75E-3 2.00E-3 8.68E-4 8.70E-4 8.72E-4 8.72E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 3.50E-3 4.00E-3 2.97E-3 2.97E-3 2.97E-3 5.93E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 2.40E-2 2.62E-2 2.70E-2 2.88E-2 2.88E-2 2.88E-2 5.76E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 0.0 0.0 1.50E-3 1.54E-3 1.56E-3 2.05E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.75E-3 3.00E-3 2.77E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.60E-2 4.97E-2 5.20E-2 5.32E-2 5.32E-2 5.32E-2 5.32E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.30E-2 5.55E-2 5.80E-2 6.04E-2 6.04E-2 6.04E-2 6.04E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm08-hx uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F T F F F 1.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -14039,12 +20630,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M08-HX Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -14056,7 +20647,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14071,7 +20662,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14080,18 +20671,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M08-HX Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -14100,107 +20685,111 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.2 + Time prior to 1st pass: 3.2 - Time after variat. SCF: 9.7 - Time prior to 1st pass: 9.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9679879640 -1.97D+00 1.54D-01 2.09D-01 9.8 + d= 0,ls=0.0,diis 1 -1.9679879531 -1.97D+00 1.54D-01 2.09D-01 3.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -2.0004237056 -3.24D-02 3.59D-02 1.07D-02 9.8 + d= 0,ls=0.0,diis 2 -2.0004236958 -3.24D-02 3.59D-02 1.07D-02 3.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -2.0020072992 -1.58D-03 1.91D-03 1.43D-04 9.8 + d= 0,ls=0.0,diis 3 -2.0020072992 -1.58D-03 1.91D-03 1.43D-04 3.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -2.0020123292 -5.03D-06 7.06D-04 1.35D-05 9.9 + d= 0,ls=0.0,diis 4 -2.0020123291 -5.03D-06 7.06D-04 1.35D-05 3.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -2.0020135689 -1.24D-06 2.23D-05 2.00D-08 9.9 + d= 0,ls=0.0,diis 5 -2.0020135689 -1.24D-06 2.23D-05 2.00D-08 3.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 6 -2.0020135704 -1.52D-09 1.22D-06 6.14D-11 10.0 + d= 0,ls=0.0,diis 6 -2.0020135704 -1.52D-09 1.22D-06 6.14D-11 3.3 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.002013570429 - One electron energy = -2.418946850066 - Coulomb energy = 1.326018499123 - Exchange-Corr. energy = -0.909085219486 + Total DFT energy = -2.002013570424 + One electron energy = -2.418946850064 + Coulomb energy = 1.326018499139 + Exchange-Corr. energy = -0.909085219499 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999202642 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.562645D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.516381 1 He s 2 0.419664 1 He s - + Vector 2 Occ=1.000000D+00 E= 2.839769D-03 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.493562 1 He s 3 -0.925770 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.819563D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.301289 1 He s 2 -1.591432 1 He s 4 -0.965316 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.775196D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.939154 1 He s 1 -1.566160 1 He s 3 -1.166157 1 He s 4 0.380919 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -14214,22 +20803,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.48E-4 2.49E-4 2.51E-4 4.18E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.42E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 6 6 6 2.60E-2 2.70E-2 2.80E-2 3.00E-2 3.01E-2 3.01E-2 5.01E-3 0.0 0.0 0.0 +dft:xcrho 42 51 60 3.00E-3 3.50E-3 4.00E-3 3.10E-3 3.16E-3 3.26E-3 5.44E-5 0.0 0.0 0.0 +dft:tabcd 42 51 60 3.00E-3 3.75E-3 4.00E-3 3.58E-3 3.67E-3 3.74E-3 6.24E-5 0.0 0.0 0.0 +dft:ebf 42 51 60 9.99E-4 3.75E-3 6.00E-3 3.13E-3 3.20E-3 3.28E-3 5.47E-5 0.0 0.0 0.0 +dft:excf 42 51 60 1.00E-2 1.10E-2 1.20E-2 1.18E-2 1.21E-2 1.24E-2 2.06E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 2.90E-4 2.92E-4 2.93E-4 2.25E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.22E-5 4.36E-5 4.70E-5 7.83E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 9.54E-4 9.55E-4 9.56E-4 7.97E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 3.46E-3 3.46E-3 3.46E-3 5.77E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 2.60E-2 2.77E-2 2.90E-2 3.07E-2 3.07E-2 3.07E-2 5.12E-3 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 0.0 0.0 1.78E-3 1.86E-3 1.89E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.75E-3 3.00E-3 2.77E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.20E-2 5.30E-2 5.50E-2 5.62E-2 5.62E-2 5.62E-2 5.62E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.60E-2 5.82E-2 6.00E-2 6.37E-2 6.37E-2 6.37E-2 6.37E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm08-so uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F T F F F 1.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -14247,12 +20941,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M08-SO Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -14264,7 +20958,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14279,7 +20973,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14288,18 +20982,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M08-SO Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -14308,105 +20996,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.3 + Time prior to 1st pass: 3.3 - Time after variat. SCF: 10.0 - Time prior to 1st pass: 10.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9606904213 -1.96D+00 1.51D-01 2.01D-01 10.0 + d= 0,ls=0.0,diis 1 -1.9606904122 -1.96D+00 1.51D-01 2.01D-01 3.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9919164422 -3.12D-02 3.26D-02 1.13D-02 10.1 + d= 0,ls=0.0,diis 2 -1.9919164340 -3.12D-02 3.26D-02 1.13D-02 3.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9934256718 -1.51D-03 9.22D-04 3.24D-05 10.1 + d= 0,ls=0.0,diis 3 -1.9934256718 -1.51D-03 9.22D-04 3.24D-05 3.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9934277225 -2.05D-06 1.72D-04 5.11D-07 10.1 + d= 0,ls=0.0,diis 4 -1.9934277225 -2.05D-06 1.72D-04 5.11D-07 3.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9934277884 -6.59D-08 1.56D-06 2.21D-11 10.2 + d= 0,ls=0.0,diis 5 -1.9934277884 -6.59D-08 1.56D-06 2.21D-11 3.3 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.993427788435 - One electron energy = -2.419176067482 - Coulomb energy = 1.324771294335 - Exchange-Corr. energy = -0.899023015289 + Total DFT energy = -1.993427788430 + One electron energy = -2.419176067480 + Coulomb energy = 1.324771294329 + Exchange-Corr. energy = -0.899023015280 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999201218 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.555089D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.521379 1 He s 2 0.411123 1 He s - + Vector 2 Occ=1.000000D+00 E= 3.852945D-03 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.494810 1 He s 3 -0.931416 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.853869D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.294944 1 He s 2 -1.585367 1 He s 4 -0.962689 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.707571D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.946052 1 He s 1 -1.565526 1 He s 3 -1.171928 1 He s 4 0.382341 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -14420,22 +21112,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.04E-4 2.06E-4 2.07E-4 4.14E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 2.20E-2 2.50E-2 2.70E-2 2.71E-2 2.71E-2 2.71E-2 5.42E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 0.0 1.00E-3 3.00E-3 2.58E-3 2.63E-3 2.76E-3 5.52E-5 0.0 0.0 0.0 +dft:tabcd 35 42 50 0.0 1.50E-3 4.00E-3 2.95E-3 3.05E-3 3.16E-3 6.32E-5 0.0 0.0 0.0 +dft:ebf 35 42 50 1.00E-3 3.00E-3 4.00E-3 2.62E-3 2.67E-3 2.78E-3 5.57E-5 0.0 0.0 0.0 +dft:excf 35 42 50 1.10E-2 1.22E-2 1.40E-2 9.74E-3 1.01E-2 1.06E-2 2.13E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.45E-4 2.46E-4 2.47E-4 2.25E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.41E-5 3.62E-5 3.81E-5 7.63E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 7.84E-4 7.84E-4 7.86E-4 7.86E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 2.88E-3 2.88E-3 2.88E-3 5.76E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 2.20E-2 2.50E-2 2.70E-2 2.77E-2 2.77E-2 2.77E-2 5.53E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 9.99E-4 1.00E-3 1.53E-3 1.58E-3 1.60E-3 2.10E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 2.50E-3 3.00E-3 2.78E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.40E-2 4.77E-2 5.00E-2 5.20E-2 5.20E-2 5.20E-2 5.20E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.90E-2 5.35E-2 5.70E-2 5.94E-2 5.94E-2 5.94E-2 5.94E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm11 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F T F F F 1.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -14453,12 +21250,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M11 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -14470,7 +21267,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14485,7 +21282,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14494,18 +21291,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -14514,105 +21305,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.4 + Time prior to 1st pass: 3.4 - Time after variat. SCF: 10.2 - Time prior to 1st pass: 10.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9669478567 -1.97D+00 1.48D-01 2.07D-01 10.3 + d= 0,ls=0.0,diis 1 -1.9669478435 -1.97D+00 1.48D-01 2.07D-01 3.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9986842186 -3.17D-02 3.92D-02 1.05D-02 10.3 + d= 0,ls=0.0,diis 2 -1.9986842065 -3.17D-02 3.92D-02 1.05D-02 3.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -2.0003357118 -1.65D-03 1.42D-04 1.39D-05 10.3 + d= 0,ls=0.0,diis 3 -2.0003357118 -1.65D-03 1.42D-04 1.39D-05 3.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -2.0003361673 -4.56D-07 5.46D-05 1.31D-06 10.4 + d= 0,ls=0.0,diis 4 -2.0003361673 -4.56D-07 5.46D-05 1.31D-06 3.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -2.0003362123 -4.50D-08 1.26D-06 3.31D-10 10.4 + d= 0,ls=0.0,diis 5 -2.0003362123 -4.50D-08 1.26D-06 3.31D-10 3.4 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.000336212291 - One electron energy = -2.419221295621 - Coulomb energy = 1.326529955706 - Exchange-Corr. energy = -0.907644872377 + Total DFT energy = -2.000336212286 + One electron energy = -2.419221295629 + Coulomb energy = 1.326529955727 + Exchange-Corr. energy = -0.907644872384 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999202351 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.570509D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.517408 1 He s 2 0.416532 1 He s - + Vector 2 Occ=1.000000D+00 E= 3.621234D-03 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.493801 1 He s 3 -0.927203 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.862659D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.295284 1 He s 2 -1.581383 1 He s 4 -0.963439 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.759786D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.948081 1 He s 1 -1.565574 1 He s 3 -1.176354 1 He s 4 0.384587 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -14626,22 +21421,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 7.50E-4 1.00E-3 2.17E-4 2.19E-4 2.20E-4 4.40E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.52E-2 1.60E-2 1.62E-2 1.62E-2 1.62E-2 1.62E-2 0.0 0.0 0.0 +dft: xc 5 5 5 2.10E-2 2.25E-2 2.40E-2 2.64E-2 2.64E-2 2.64E-2 5.28E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 2.00E-3 3.00E-3 4.00E-3 2.57E-3 2.64E-3 2.76E-3 5.51E-5 0.0 0.0 0.0 +dft:tabcd 35 42 50 1.00E-3 2.00E-3 3.00E-3 2.99E-3 3.23E-3 3.69E-3 7.38E-5 0.0 0.0 0.0 +dft:ebf 35 42 50 1.00E-3 1.75E-3 3.00E-3 2.62E-3 2.66E-3 2.75E-3 5.50E-5 0.0 0.0 0.0 +dft:excf 35 42 50 9.00E-3 1.07E-2 1.20E-2 9.79E-3 1.01E-2 1.04E-2 2.08E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.44E-4 2.44E-4 2.45E-4 2.23E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.89E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 7.79E-4 7.81E-4 7.82E-4 7.82E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 2.88E-3 2.88E-3 2.88E-3 5.76E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 2.30E-2 2.47E-2 2.60E-2 2.70E-2 2.70E-2 2.70E-2 5.40E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.50E-3 2.00E-3 1.50E-3 1.55E-3 1.57E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.50E-3 3.00E-3 2.77E-3 2.79E-3 2.79E-3 2.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.50E-2 4.75E-2 5.10E-2 5.23E-2 5.23E-2 5.23E-2 5.23E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.00E-2 5.40E-2 5.90E-2 5.98E-2 5.98E-2 5.98E-2 5.98E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm11-l uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F T F F F 1.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -14659,12 +21559,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M11-L Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -14676,7 +21576,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14691,7 +21591,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14700,18 +21600,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11-L Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -14720,107 +21614,111 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.4 + Time prior to 1st pass: 3.4 - Time after variat. SCF: 10.4 - Time prior to 1st pass: 10.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9274215642 -1.93D+00 1.31D-01 1.94D-01 10.5 + d= 0,ls=0.0,diis 1 -1.9274215573 -1.93D+00 1.31D-01 1.94D-01 3.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9557980080 -2.84D-02 4.50D-02 1.48D-02 10.5 + d= 0,ls=0.0,diis 2 -1.9557980017 -2.84D-02 4.50D-02 1.48D-02 3.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9581676858 -2.37D-03 1.73D-03 1.45D-04 10.6 + d= 0,ls=0.0,diis 3 -1.9581676858 -2.37D-03 1.73D-03 1.45D-04 3.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9581758761 -8.19D-06 2.35D-04 6.58D-07 10.6 + d= 0,ls=0.0,diis 4 -1.9581758761 -8.19D-06 2.35D-04 6.58D-07 3.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9581759586 -8.25D-08 1.18D-05 2.32D-09 10.6 + d= 0,ls=0.0,diis 5 -1.9581759586 -8.25D-08 1.18D-05 2.32D-09 3.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 6 -1.9581759589 -2.75D-10 6.47D-07 7.00D-12 10.7 + d= 0,ls=0.0,diis 6 -1.9581759589 -2.75D-10 6.47D-07 7.00D-12 3.4 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.958175958855 - One electron energy = -2.416582844350 - Coulomb energy = 1.322389942464 - Exchange-Corr. energy = -0.863983056970 + Total DFT energy = -1.958175958850 + One electron energy = -2.416582844349 + Coulomb energy = 1.322389942480 + Exchange-Corr. energy = -0.863983056981 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999196551 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.546175D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.513948 1 He s 2 0.424674 1 He s - + Vector 2 Occ=1.000000D+00 E= 5.515573D-03 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.499278 1 He s 3 -0.938478 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.913451D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.300217 1 He s 2 -1.599265 1 He s 4 -0.957457 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.782794D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.931917 1 He s 1 -1.566720 1 He s 3 -1.159169 1 He s 4 0.378368 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -14834,22 +21732,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.51E-4 2.51E-4 2.53E-4 4.21E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 6 6 6 2.80E-2 2.97E-2 3.10E-2 3.09E-2 3.09E-2 3.09E-2 5.14E-3 0.0 0.0 0.0 +dft:xcrho 36 51 60 3.00E-3 3.75E-3 5.00E-3 3.11E-3 3.17E-3 3.26E-3 5.43E-5 0.0 0.0 0.0 +dft:tabcd 36 51 60 3.00E-3 4.50E-3 6.00E-3 3.58E-3 3.85E-3 4.31E-3 7.18E-5 0.0 0.0 0.0 +dft:ebf 36 51 60 1.00E-3 2.50E-3 4.00E-3 3.13E-3 3.19E-3 3.27E-3 5.45E-5 0.0 0.0 0.0 +dft:excf 36 51 60 1.10E-2 1.27E-2 1.40E-2 1.17E-2 1.21E-2 1.25E-2 2.09E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 2.89E-4 2.89E-4 2.89E-4 2.23E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.32E-5 4.49E-5 4.84E-5 8.07E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 9.37E-4 9.38E-4 9.40E-4 7.83E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.75E-3 5.00E-3 3.45E-3 3.46E-3 3.46E-3 5.76E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 2.80E-2 2.97E-2 3.10E-2 3.15E-2 3.15E-2 3.15E-2 5.25E-3 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.00E-3 2.00E-3 1.81E-3 1.86E-3 1.88E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.75E-3 3.00E-3 2.80E-3 2.81E-3 2.82E-3 2.82E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.20E-2 5.40E-2 5.50E-2 5.70E-2 5.70E-2 5.70E-2 5.70E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.80E-2 6.00E-2 6.10E-2 6.45E-2 6.45E-2 6.45E-2 6.45E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + Bc95 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -14867,12 +21870,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + B95 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -14884,7 +21887,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14899,7 +21902,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14908,18 +21911,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B95 Correlation (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.4708298) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -14928,103 +21925,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.5 + Time prior to 1st pass: 3.5 - Time after variat. SCF: 10.7 - Time prior to 1st pass: 10.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9566475432 -1.96D+00 1.49D-01 2.08D-01 10.7 + d= 0,ls=0.0,diis 1 -1.9566475432 -1.96D+00 1.49D-01 2.08D-01 3.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9872486708 -3.06D-02 3.19D-02 7.13D-03 10.8 + d= 0,ls=0.0,diis 2 -1.9872486708 -3.06D-02 3.19D-02 7.13D-03 3.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9882897101 -1.04D-03 5.76D-04 1.77D-06 10.8 + d= 0,ls=0.0,diis 3 -1.9882897101 -1.04D-03 5.76D-04 1.77D-06 3.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9882899051 -1.95D-07 7.37D-06 1.74D-09 10.8 + d= 0,ls=0.0,diis 4 -1.9882899051 -1.95D-07 7.37D-06 1.74D-09 3.5 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.988289905113 + Total DFT energy = -1.988289905108 One electron energy = -2.419696006514 - Coulomb energy = 1.324204330717 - Exchange-Corr. energy = -0.892798229316 + Coulomb energy = 1.324204330731 + Exchange-Corr. energy = -0.892798229325 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999202006 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.549673D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.528666 1 He s 2 0.401115 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.089061D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.494060 1 He s 3 -0.931887 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.820436D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.289043 1 He s 2 -1.577627 1 He s 4 -0.962770 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.697899D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.954398 1 He s 1 -1.564777 1 He s 3 -1.179804 1 He s 4 0.385006 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -15038,22 +22039,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 5.00E-4 1.00E-3 1.73E-4 1.74E-4 1.75E-4 4.37E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.50E-2 1.55E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.40E-2 1.52E-2 1.60E-2 1.80E-2 1.80E-2 1.80E-2 4.50E-3 0.0 0.0 0.0 +dft:xcrho 28 34 36 1.00E-3 1.25E-3 2.00E-3 2.06E-3 2.11E-3 2.20E-3 6.12E-5 0.0 0.0 0.0 +dft:tabcd 28 34 36 0.0 2.25E-3 4.00E-3 1.98E-3 2.20E-3 2.57E-3 7.14E-5 0.0 0.0 0.0 +dft:ebf 28 34 36 1.00E-3 2.00E-3 4.00E-3 2.08E-3 2.14E-3 2.20E-3 6.12E-5 0.0 0.0 0.0 +dft:excf 28 34 36 5.00E-3 5.75E-3 7.00E-3 5.09E-3 5.27E-3 5.64E-3 1.57E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.96E-4 1.98E-4 1.99E-4 2.21E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 2.50E-4 1.00E-3 3.36E-5 3.49E-5 3.79E-5 9.48E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 1.00E-3 1.00E-3 1.00E-3 6.28E-4 6.29E-4 6.30E-4 7.87E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 2.35E-3 2.35E-3 2.35E-3 5.88E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.70E-2 1.77E-2 1.80E-2 1.85E-2 1.85E-2 1.85E-2 4.62E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 2.00E-3 2.00E-3 2.00E-3 1.21E-3 1.25E-3 1.27E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 2.77E-3 2.79E-3 2.79E-3 2.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.70E-2 4.00E-2 4.20E-2 4.24E-2 4.24E-2 4.25E-2 4.25E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.20E-2 4.60E-2 4.90E-2 5.02E-2 5.02E-2 5.02E-2 5.02E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cpw6b95 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F T F F F 1.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -15071,12 +22177,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + PW6B95 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -15088,7 +22194,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15103,7 +22209,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15112,18 +22218,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PW6B95 Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -15132,103 +22232,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.5 + Time prior to 1st pass: 3.5 - Time after variat. SCF: 10.9 - Time prior to 1st pass: 10.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9568129720 -1.96D+00 1.49D-01 2.08D-01 10.9 + d= 0,ls=0.0,diis 1 -1.9568129720 -1.96D+00 1.49D-01 2.08D-01 3.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9873851984 -3.06D-02 3.19D-02 7.13D-03 10.9 + d= 0,ls=0.0,diis 2 -1.9873851984 -3.06D-02 3.19D-02 7.13D-03 3.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9884267111 -1.04D-03 5.34D-04 1.61D-06 11.0 + d= 0,ls=0.0,diis 3 -1.9884267111 -1.04D-03 5.34D-04 1.61D-06 3.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9884268829 -1.72D-07 7.39D-06 1.47D-09 11.0 + d= 0,ls=0.0,diis 4 -1.9884268829 -1.72D-07 7.39D-06 1.47D-09 3.5 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.988426882927 + Total DFT energy = -1.988426882923 One electron energy = -2.419727947250 - Coulomb energy = 1.324210092454 - Exchange-Corr. energy = -0.892909028131 + Coulomb energy = 1.324210092468 + Exchange-Corr. energy = -0.892909028141 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999202120 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.549742D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.528820 1 He s 2 0.400969 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.088344D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.493953 1 He s 3 -0.931660 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.819486D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.289127 1 He s 2 -1.577699 1 He s 4 -0.962940 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.697733D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.954363 1 He s 1 -1.564778 1 He s 3 -1.179751 1 He s 4 0.384995 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -15242,22 +22346,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.64E-4 1.65E-4 1.67E-4 4.17E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.40E-2 1.52E-2 1.70E-2 1.74E-2 1.74E-2 1.74E-2 4.36E-3 0.0 0.0 0.0 +dft:xcrho 24 34 40 3.00E-3 3.25E-3 4.00E-3 2.09E-3 2.12E-3 2.17E-3 5.43E-5 0.0 0.0 0.0 +dft:tabcd 24 34 40 0.0 7.50E-4 1.00E-3 1.97E-3 2.04E-3 2.13E-3 5.32E-5 0.0 0.0 0.0 +dft:ebf 24 34 40 0.0 1.75E-3 3.00E-3 2.07E-3 2.12E-3 2.17E-3 5.41E-5 0.0 0.0 0.0 +dft:excf 24 34 40 4.00E-3 5.00E-3 6.00E-3 5.10E-3 5.26E-3 5.46E-3 1.36E-4 0.0 0.0 0.0 +dft:diag 9 9 9 1.00E-3 1.00E-3 1.00E-3 2.03E-4 2.04E-4 2.06E-4 2.29E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.79E-5 2.90E-5 3.22E-5 8.05E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 9.99E-4 1.00E-3 1.00E-3 6.27E-4 6.28E-4 6.31E-4 7.89E-5 0.0 0.0 0.0 +dft:diis 4 4 4 4.00E-3 4.00E-3 4.00E-3 2.37E-3 2.37E-3 2.37E-3 5.93E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.40E-2 1.52E-2 1.70E-2 1.79E-2 1.79E-2 1.79E-2 4.47E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 3.00E-3 3.00E-3 3.00E-3 1.22E-3 1.27E-3 1.28E-3 2.10E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.50E-3 3.00E-3 2.77E-3 2.79E-3 2.79E-3 2.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.60E-2 3.82E-2 4.00E-2 4.12E-2 4.12E-2 4.12E-2 4.12E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.10E-2 4.35E-2 4.60E-2 4.81E-2 4.81E-2 4.81E-2 4.81E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 4.76D-05s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cpwb6k uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F T F F F 1.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -15275,12 +22484,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + PWB6K Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -15292,7 +22501,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15307,7 +22516,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15316,18 +22525,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PWB6K Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -15336,103 +22539,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.6 + Time prior to 1st pass: 3.6 - Time after variat. SCF: 11.0 - Time prior to 1st pass: 11.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9562741071 -1.96D+00 1.49D-01 2.09D-01 11.1 + d= 0,ls=0.0,diis 1 -1.9562741071 -1.96D+00 1.49D-01 2.09D-01 3.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9869442255 -3.07D-02 3.18D-02 7.13D-03 11.1 + d= 0,ls=0.0,diis 2 -1.9869442255 -3.07D-02 3.18D-02 7.13D-03 3.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9879835639 -1.04D-03 6.73D-04 2.18D-06 11.1 + d= 0,ls=0.0,diis 3 -1.9879835639 -1.04D-03 6.73D-04 2.18D-06 3.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9879838191 -2.55D-07 8.36D-06 2.83D-09 11.2 + d= 0,ls=0.0,diis 4 -1.9879838191 -2.55D-07 8.36D-06 2.83D-09 3.6 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.987983819116 + Total DFT energy = -1.987983819111 One electron energy = -2.419621260311 - Coulomb energy = 1.324187110400 - Exchange-Corr. energy = -0.892549669205 + Coulomb energy = 1.324187110414 + Exchange-Corr. energy = -0.892549669214 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999201739 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.549518D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.528323 1 He s 2 0.401447 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.090549D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.494309 1 He s 3 -0.932416 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.822562D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.288845 1 He s 2 -1.577464 1 He s 4 -0.962371 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.698271D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.954478 1 He s 1 -1.564775 1 He s 3 -1.179923 1 He s 4 0.385028 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -15446,22 +22653,127 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.64E-4 1.65E-4 1.67E-4 4.17E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.60E-2 1.75E-2 1.80E-2 1.81E-2 1.81E-2 1.81E-2 4.52E-3 0.0 0.0 0.0 +dft:xcrho 28 34 40 0.0 1.25E-3 2.00E-3 2.02E-3 2.10E-3 2.21E-3 5.53E-5 0.0 0.0 0.0 +dft:tabcd 28 34 40 1.00E-3 1.50E-3 2.00E-3 2.00E-3 2.05E-3 2.15E-3 5.37E-5 0.0 0.0 0.0 +dft:ebf 28 34 40 1.00E-3 1.75E-3 3.00E-3 2.08E-3 2.12E-3 2.22E-3 5.54E-5 0.0 0.0 0.0 +dft:excf 28 34 40 7.00E-3 7.25E-3 8.00E-3 5.14E-3 5.30E-3 5.69E-3 1.42E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 7.50E-4 1.00E-3 2.05E-4 2.06E-4 2.08E-4 2.31E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.08E-5 3.11E-5 3.19E-5 7.99E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 7.50E-4 1.00E-3 6.57E-4 6.60E-4 6.61E-4 8.27E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.75E-3 2.00E-3 2.38E-3 2.38E-3 2.39E-3 5.96E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.60E-2 1.75E-2 1.80E-2 1.85E-2 1.85E-2 1.85E-2 4.63E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 0.0 0.0 1.21E-3 1.25E-3 1.26E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.75E-3 3.00E-3 2.78E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.80E-2 4.02E-2 4.20E-2 4.18E-2 4.18E-2 4.18E-2 4.18E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.50E-2 4.65E-2 4.80E-2 4.93E-2 4.93E-2 4.93E-2 4.93E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 7.14D-05s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cvs98 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F T F F F 1.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -15479,12 +22791,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VS98 Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -15496,7 +22808,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15511,7 +22823,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15520,18 +22832,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VS98 Correlation (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -15540,105 +22846,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.6 + Time prior to 1st pass: 3.6 - Time after variat. SCF: 11.2 - Time prior to 1st pass: 11.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9915116881 -1.99D+00 9.24D-02 1.94D-01 11.2 + d= 0,ls=0.0,diis 1 -1.9915116881 -1.99D+00 9.24D-02 1.94D-01 3.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -2.0184984424 -2.70D-02 3.09D-02 7.61D-03 11.2 + d= 0,ls=0.0,diis 2 -2.0184984424 -2.70D-02 3.09D-02 7.61D-03 3.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -2.0196440663 -1.15D-03 3.22D-03 2.50D-05 11.3 + d= 0,ls=0.0,diis 3 -2.0196440663 -1.15D-03 3.22D-03 2.50D-05 3.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -2.0196492781 -5.21D-06 2.68D-04 1.84D-07 11.3 + d= 0,ls=0.0,diis 4 -2.0196492781 -5.21D-06 2.68D-04 1.84D-07 3.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -2.0196493113 -3.32D-08 4.92D-06 6.18D-11 11.3 + d= 0,ls=0.0,diis 5 -2.0196493112 -3.32D-08 4.92D-06 6.18D-11 3.6 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.019649311254 + Total DFT energy = -2.019649311249 One electron energy = -2.409890496133 - Coulomb energy = 1.314066112291 - Exchange-Corr. energy = -0.923824927411 + Coulomb energy = 1.314066112305 + Exchange-Corr. energy = -0.923824927421 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999173222 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.534519D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.542704 1 He s 2 0.413967 1 He s - + Vector 2 Occ=1.000000D+00 E=-1.138652D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.522028 1 He s 3 -0.979858 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.761478D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.266277 1 He s 2 -1.577424 1 He s 4 -0.920585 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.666688D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.953141 1 He s 1 -1.564917 1 He s 3 -1.178514 1 He s 4 0.383565 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -15652,22 +22962,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.07E-4 2.07E-4 2.08E-4 4.16E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 2.00E-2 2.07E-2 2.10E-2 2.13E-2 2.13E-2 2.14E-2 4.27E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 9.99E-4 3.25E-3 6.00E-3 2.58E-3 2.64E-3 2.69E-3 5.39E-5 0.0 0.0 0.0 +dft:tabcd 35 42 50 0.0 1.00E-3 2.00E-3 2.51E-3 2.60E-3 2.68E-3 5.36E-5 0.0 0.0 0.0 +dft:ebf 35 42 50 0.0 1.50E-3 4.00E-3 2.60E-3 2.64E-3 2.70E-3 5.40E-5 0.0 0.0 0.0 +dft:excf 35 42 50 6.00E-3 8.00E-3 1.10E-2 6.40E-3 6.63E-3 6.82E-3 1.36E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.42E-4 2.44E-4 2.45E-4 2.23E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.74E-5 3.83E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 7.90E-4 7.90E-4 7.91E-4 7.91E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.75E-3 5.00E-3 2.92E-3 2.92E-3 2.92E-3 5.83E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 2.00E-2 2.07E-2 2.10E-2 2.19E-2 2.19E-2 2.19E-2 4.38E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.00E-3 1.00E-3 1.50E-3 1.56E-3 1.58E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.50E-3 3.00E-3 2.77E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.40E-2 4.47E-2 4.60E-2 4.63E-2 4.63E-2 4.63E-2 4.63E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.80E-2 4.95E-2 5.10E-2 5.31E-2 5.31E-2 5.31E-2 5.31E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 T F T T T 1.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 0.810000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -15685,12 +23098,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local VWN V Correlation Functional 1.000 local - + Perdew 1991 Correlation Functional 0.810 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -15702,7 +23119,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15717,7 +23134,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15726,18 +23143,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 ACM (AD Becke, J.Chem.Phys. 98, 5648 (1993) doi:10.1063/1.464913) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -15746,103 +23157,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.7 + Time prior to 1st pass: 3.7 - Time after variat. SCF: 11.4 - Time prior to 1st pass: 11.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9611289841 -1.96D+00 1.92D-01 2.14D-01 11.4 + d= 0,ls=0.0,diis 1 -1.9611287829 -1.96D+00 1.92D-01 2.14D-01 3.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9929929234 -3.19D-02 8.88D-04 5.30D-05 11.5 + d= 0,ls=0.0,diis 2 -1.9929927390 -3.19D-02 8.88D-04 5.30D-05 3.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9929988226 -5.90D-06 6.86D-05 3.70D-08 11.5 + d= 0,ls=0.0,diis 3 -1.9929988226 -6.08D-06 6.87D-05 3.70D-08 3.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9929988283 -5.71D-09 1.91D-06 4.31D-11 11.6 + d= 0,ls=0.0,diis 4 -1.9929988283 -5.72D-09 1.91D-06 4.32D-11 3.7 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.992998828317 - One electron energy = -2.421590516274 - Coulomb energy = 1.325098010761 - Exchange-Corr. energy = -0.896506322804 + Total DFT energy = -1.992998828304 + One electron energy = -2.421590516254 + Coulomb energy = 1.325098010110 + Exchange-Corr. energy = -0.896506322161 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999209390 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.164737D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.500970 1 He s 2 0.384497 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.191535D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.482976 1 He s 3 -0.940610 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.564012D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.280047 1 He s 2 -1.558066 1 He s 4 -0.970085 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.622386D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.972188 1 He s 1 -1.563558 1 He s 3 -1.202175 1 He s 4 0.393410 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -15856,22 +23271,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.65E-4 1.67E-4 1.69E-4 4.21E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.20E-2 2.37E-2 2.50E-2 2.57E-2 2.57E-2 2.57E-2 6.41E-3 0.0 0.0 0.0 +dft:xcrho 28 34 40 0.0 5.00E-4 1.00E-3 1.07E-3 1.11E-3 1.15E-3 2.88E-5 0.0 0.0 0.0 +dft:tabcd 28 34 40 0.0 1.00E-3 3.00E-3 1.77E-3 1.81E-3 1.87E-3 4.67E-5 0.0 0.0 0.0 +dft:ebf 28 34 40 1.00E-3 1.25E-3 2.00E-3 2.08E-3 2.10E-3 2.15E-3 5.38E-5 0.0 0.0 0.0 +dft:excf 28 34 40 1.30E-2 1.50E-2 1.70E-2 1.40E-2 1.44E-2 1.48E-2 3.71E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.98E-4 1.98E-4 1.99E-4 2.21E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.67E-5 2.79E-5 3.05E-5 7.63E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 7.50E-4 1.00E-3 6.69E-4 6.70E-4 6.70E-4 8.38E-5 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.75E-3 4.00E-3 2.46E-3 2.46E-3 2.46E-3 6.15E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.20E-2 2.37E-2 2.50E-2 2.61E-2 2.61E-2 2.61E-2 6.52E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.50E-3 2.00E-3 1.27E-3 1.30E-3 1.33E-3 2.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.00E-3 2.00E-3 2.78E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.40E-2 4.52E-2 4.80E-2 4.95E-2 4.95E-2 4.95E-2 4.95E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.90E-2 5.12E-2 5.50E-2 5.79E-2 5.79E-2 5.79E-2 5.79E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F T 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -15889,12 +23407,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B1B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + Becke 1988 Exchange Functional 0.720 + B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -15906,7 +23426,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15921,7 +23441,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15930,18 +23450,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 B1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -15950,103 +23464,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.7 + Time prior to 1st pass: 3.7 - Time after variat. SCF: 11.6 - Time prior to 1st pass: 11.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9606788617 -1.96D+00 1.70D-01 2.14D-01 11.7 + d= 0,ls=0.0,diis 1 -1.9606786611 -1.96D+00 1.70D-01 2.14D-01 3.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9907704525 -3.01D-02 5.09D-03 1.60D-04 11.7 + d= 0,ls=0.0,diis 2 -1.9907702666 -3.01D-02 5.09D-03 1.60D-04 3.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9907870613 -1.66D-05 5.99D-05 1.99D-08 11.7 + d= 0,ls=0.0,diis 3 -1.9907870613 -1.68D-05 5.98D-05 1.99D-08 3.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9907870643 -3.06D-09 9.88D-07 8.87D-12 11.8 + d= 0,ls=0.0,diis 4 -1.9907870643 -3.05D-09 9.86D-07 8.85D-12 3.7 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.990787064323 - One electron energy = -2.419408579941 - Coulomb energy = 1.321671442739 - Exchange-Corr. energy = -0.893049927121 + Total DFT energy = -1.990787064311 + One electron energy = -2.419408580100 + Coulomb energy = 1.321671443168 + Exchange-Corr. energy = -0.893049927380 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999200994 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.190398D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.509097 1 He s 2 0.386682 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.068162D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.492154 1 He s 3 -0.953513 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.572118D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.274529 1 He s 2 -1.560353 1 He s 4 -0.958597 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.623552D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.970752 1 He s 1 -1.563548 1 He s 3 -1.199044 1 He s 4 0.391700 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -16060,22 +23578,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.74E-4 1.75E-4 1.76E-4 4.39E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.52E-2 1.52E-2 1.52E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.50E-2 1.67E-2 1.80E-2 1.87E-2 1.87E-2 1.87E-2 4.68E-3 0.0 0.0 0.0 +dft:xcrho 28 34 40 2.00E-3 2.25E-3 3.00E-3 2.07E-3 2.11E-3 2.17E-3 5.41E-5 0.0 0.0 0.0 +dft:tabcd 28 34 40 0.0 1.00E-3 2.00E-3 2.04E-3 2.09E-3 2.14E-3 5.35E-5 0.0 0.0 0.0 +dft:ebf 28 34 40 0.0 7.50E-4 2.00E-3 2.08E-3 2.12E-3 2.17E-3 5.42E-5 0.0 0.0 0.0 +dft:excf 28 34 40 6.00E-3 7.25E-3 8.00E-3 6.29E-3 6.54E-3 6.68E-3 1.67E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.95E-4 1.96E-4 1.98E-4 2.20E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.00E-5 3.05E-5 3.10E-5 7.75E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 7.50E-4 2.00E-3 6.32E-4 6.36E-4 6.44E-4 8.05E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.75E-3 3.00E-3 2.36E-3 2.36E-3 2.36E-3 5.91E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.60E-2 1.77E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 4.79E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.75E-3 3.00E-3 1.23E-3 1.27E-3 1.29E-3 2.11E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.50E-3 2.00E-3 2.77E-3 2.79E-3 2.79E-3 2.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.50E-2 3.75E-2 4.10E-2 4.24E-2 4.24E-2 4.24E-2 4.24E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.00E-2 4.32E-2 4.70E-2 4.96E-2 4.96E-2 4.96E-2 4.96E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.530000 + 2 T T F F T 0.730000 0.000000 + 3 F F T T F 0.000000 0.470000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -16093,12 +23714,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.530 + Becke 1988 Exchange Functional 0.470 + Lee-Yang-Parr Correlation Functional 0.730 + Grid Information ---------------- Grid used for XC integration: medium @@ -16110,7 +23733,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16125,7 +23748,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16134,19 +23757,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.53000000 Hartree-Fock Exchange - 0.27000000 Moller-Plesset 2nd Order Correlation - 1.00000000 B2PLYP (S Grimme, J.Chem.Phys. 124, 034108 (2006) doi:10.1063/1.2148954) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -16155,103 +23771,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.8 + Time prior to 1st pass: 3.8 - Time after variat. SCF: 11.8 - Time prior to 1st pass: 11.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9432882554 -1.94D+00 1.81D-01 2.18D-01 11.8 + d= 0,ls=0.0,diis 1 -1.9432881245 -1.94D+00 1.81D-01 2.18D-01 3.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9760973475 -3.28D-02 1.47D-02 1.81D-03 11.9 + d= 0,ls=0.0,diis 2 -1.9760972275 -3.28D-02 1.47D-02 1.81D-03 3.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9763542974 -2.57D-04 1.98D-04 1.38D-07 11.9 + d= 0,ls=0.0,diis 3 -1.9763542974 -2.57D-04 1.98D-04 1.38D-07 3.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9763543244 -2.69D-08 6.37D-06 3.30D-10 11.9 + d= 0,ls=0.0,diis 4 -1.9763543243 -2.69D-08 6.37D-06 3.30D-10 3.8 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.976354324355 - One electron energy = -2.421804478170 - Coulomb energy = 1.326873177377 - Exchange-Corr. energy = -0.881423023562 + Total DFT energy = -1.976354324345 + One electron energy = -2.421804478010 + Coulomb energy = 1.326873176501 + Exchange-Corr. energy = -0.881423022836 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999210149 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.317275D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.513048 1 He s 2 0.390883 1 He s - + Vector 2 Occ=1.000000D+00 E= 8.790511D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.484327 1 He s 3 -0.928491 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.686155D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.286537 1 He s 2 -1.564648 1 He s 4 -0.972328 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.655168D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.965965 1 He s 1 -1.563985 1 He s 3 -1.194148 1 He s 4 0.390548 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -16265,22 +23885,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.67E-4 1.69E-4 1.71E-4 4.27E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.20E-2 1.30E-2 1.40E-2 1.45E-2 1.45E-2 1.45E-2 3.64E-3 0.0 0.0 0.0 +dft:xcrho 32 34 36 0.0 1.00E-3 2.00E-3 1.07E-3 1.11E-3 1.14E-3 3.17E-5 0.0 0.0 0.0 +dft:tabcd 32 34 36 1.00E-3 2.25E-3 4.00E-3 1.78E-3 1.82E-3 1.86E-3 5.18E-5 0.0 0.0 0.0 +dft:ebf 32 34 36 9.99E-4 2.00E-3 3.00E-3 2.08E-3 2.11E-3 2.15E-3 5.97E-5 0.0 0.0 0.0 +dft:excf 32 34 36 3.00E-3 3.25E-3 4.00E-3 3.63E-3 3.71E-3 3.81E-3 1.06E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 2.00E-4 2.01E-4 2.03E-4 2.25E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.81E-5 2.91E-5 3.12E-5 7.81E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 2.00E-3 2.00E-3 2.00E-3 6.38E-4 6.39E-4 6.40E-4 8.00E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 2.35E-3 2.35E-3 2.35E-3 5.88E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.20E-2 1.30E-2 1.40E-2 1.50E-2 1.50E-2 1.50E-2 3.75E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.00E-3 1.00E-3 1.20E-3 1.24E-3 1.26E-3 2.06E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.00E-3 3.00E-3 2.78E-3 2.80E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.30E-2 3.40E-2 3.50E-2 3.82E-2 3.82E-2 3.82E-2 3.82E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.00E-2 4.02E-2 4.10E-2 4.55E-2 4.55E-2 4.55E-2 4.55E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 T T T F T 0.810000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 0.190000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -16298,12 +24021,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + Grid Information ---------------- Grid used for XC integration: medium @@ -16315,7 +24042,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16330,7 +24057,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16339,18 +24066,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3LYP (PJ Stephens, FJ Devlin, CF Chabalowski, MJ Frisch, J.Phys.Chem. 98, 11623 (1994) doi:10.1021/j100096a001) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -16359,103 +24080,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.8 + Time prior to 1st pass: 3.8 - Time after variat. SCF: 11.9 - Time prior to 1st pass: 11.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9536597355 -1.95D+00 1.93D-01 2.18D-01 12.0 + d= 0,ls=0.0,diis 1 -1.9536595335 -1.95D+00 1.93D-01 2.18D-01 3.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9856184707 -3.20D-02 4.31D-04 2.42D-05 12.0 + d= 0,ls=0.0,diis 2 -1.9856182857 -3.20D-02 4.31D-04 2.42D-05 3.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9856206488 -2.18D-06 6.19D-05 3.08D-08 12.0 + d= 0,ls=0.0,diis 3 -1.9856206488 -2.36D-06 6.20D-05 3.08D-08 3.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9856206536 -4.85D-09 3.10D-06 7.59D-11 12.1 + d= 0,ls=0.0,diis 4 -1.9856206536 -4.85D-09 3.10D-06 7.61D-11 3.8 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.985620653617 - One electron energy = -2.421725631285 - Coulomb energy = 1.325186513503 - Exchange-Corr. energy = -0.889081535835 + Total DFT energy = -1.985620653604 + One electron energy = -2.421725631469 + Coulomb energy = 1.325186513049 + Exchange-Corr. energy = -0.889081535184 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999210188 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.159649D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.503230 1 He s 2 0.382299 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.275514D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.482291 1 He s 3 -0.939144 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.564414D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.279949 1 He s 2 -1.557593 1 He s 4 -0.971178 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.621363D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.972945 1 He s 1 -1.563444 1 He s 3 -1.202563 1 He s 4 0.393551 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -16469,22 +24194,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.65E-4 1.67E-4 1.68E-4 4.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.60E-2 1.67E-2 1.80E-2 1.82E-2 1.82E-2 1.82E-2 4.55E-3 0.0 0.0 0.0 +dft:xcrho 32 34 36 0.0 5.00E-4 1.00E-3 1.07E-3 1.11E-3 1.15E-3 3.19E-5 0.0 0.0 0.0 +dft:tabcd 32 34 36 1.00E-3 1.75E-3 2.00E-3 1.78E-3 1.82E-3 1.87E-3 5.18E-5 0.0 0.0 0.0 +dft:ebf 32 34 36 1.00E-3 1.50E-3 2.00E-3 2.07E-3 2.11E-3 2.16E-3 6.00E-5 0.0 0.0 0.0 +dft:excf 32 34 36 7.00E-3 8.00E-3 9.00E-3 6.58E-3 6.73E-3 6.88E-3 1.91E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.96E-4 1.97E-4 1.98E-4 2.20E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.79E-5 2.90E-5 3.12E-5 7.81E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.21E-4 6.22E-4 6.23E-4 7.79E-5 0.0 0.0 0.0 +dft:diis 4 4 4 9.99E-4 1.25E-3 2.00E-3 2.35E-3 2.35E-3 2.35E-3 5.88E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.60E-2 1.67E-2 1.80E-2 1.87E-2 1.87E-2 1.87E-2 4.67E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 0.0 0.0 1.21E-3 1.25E-3 1.27E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.75E-3 3.00E-3 2.78E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.70E-2 3.95E-2 4.20E-2 4.20E-2 4.20E-2 4.20E-2 4.20E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.30E-2 4.50E-2 4.70E-2 4.94E-2 4.94E-2 4.94E-2 4.94E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F T F F F 0.810000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 1.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F T 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -16502,12 +24330,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1986 Correlation Functional 0.810 non-local + VWN I RPA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -16519,7 +24351,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16534,7 +24366,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16543,18 +24375,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3P86 (unpublished analog of B3LYP) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -16563,103 +24389,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.9 + Time prior to 1st pass: 3.9 - Time after variat. SCF: 12.1 - Time prior to 1st pass: 12.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9897130868 -1.99D+00 1.93D-01 2.07D-01 12.1 + d= 0,ls=0.0,diis 1 -1.9897128795 -1.99D+00 1.93D-01 2.07D-01 3.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -2.0209187387 -3.12D-02 9.43D-04 5.78D-05 12.2 + d= 0,ls=0.0,diis 2 -2.0209185490 -3.12D-02 9.43D-04 5.78D-05 3.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -2.0209255724 -6.83D-06 8.24D-05 5.75D-08 12.2 + d= 0,ls=0.0,diis 3 -2.0209255723 -7.02D-06 8.26D-05 5.76D-08 3.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -2.0209255811 -8.72D-09 2.09D-06 6.21D-11 12.3 + d= 0,ls=0.0,diis 4 -2.0209255811 -8.73D-09 2.09D-06 6.22D-11 3.9 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.020925581090 - One electron energy = -2.421751931796 - Coulomb energy = 1.324429664256 - Exchange-Corr. energy = -0.923603313550 + Total DFT energy = -2.020925581077 + One electron energy = -2.421751931632 + Coulomb energy = 1.324429663314 + Exchange-Corr. energy = -0.923603312760 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999210151 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.181210D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.502627 1 He s 2 0.382564 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.030904D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.482186 1 He s 3 -0.939851 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.545055D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.280451 1 He s 2 -1.559582 1 He s 4 -0.971270 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.621839D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.971275 1 He s 1 -1.563651 1 He s 3 -1.201309 1 He s 4 0.393193 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -16673,22 +24503,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.68E-4 1.72E-4 1.75E-4 4.37E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.52E-2 1.52E-2 1.52E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.50E-2 1.65E-2 1.70E-2 1.82E-2 1.82E-2 1.82E-2 4.54E-3 0.0 0.0 0.0 +dft:xcrho 28 34 40 0.0 5.00E-4 2.00E-3 1.09E-3 1.11E-3 1.13E-3 2.82E-5 0.0 0.0 0.0 +dft:tabcd 28 34 40 1.00E-3 2.25E-3 3.00E-3 1.80E-3 1.85E-3 1.96E-3 4.91E-5 0.0 0.0 0.0 +dft:ebf 28 34 40 1.00E-3 1.50E-3 2.00E-3 2.07E-3 2.10E-3 2.14E-3 5.35E-5 0.0 0.0 0.0 +dft:excf 28 34 40 6.00E-3 7.25E-3 8.00E-3 7.22E-3 7.35E-3 7.47E-3 1.87E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 7.50E-4 1.00E-3 2.02E-4 2.03E-4 2.05E-4 2.28E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.77E-5 2.91E-5 3.15E-5 7.87E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 1.00E-3 1.00E-3 1.00E-3 6.22E-4 6.23E-4 6.24E-4 7.80E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.25E-3 2.00E-3 2.33E-3 2.33E-3 2.33E-3 5.84E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.60E-2 1.75E-2 1.80E-2 1.86E-2 1.86E-2 1.86E-2 4.66E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.25E-3 2.00E-3 1.21E-3 1.26E-3 1.28E-3 2.09E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.75E-3 3.00E-3 2.77E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.70E-2 3.82E-2 4.00E-2 4.18E-2 4.18E-2 4.18E-2 4.18E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.30E-2 4.47E-2 4.80E-2 4.96E-2 4.96E-2 4.96E-2 4.96E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 0.810000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F T 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -16706,12 +24639,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1991 Correlation Functional 0.810 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -16723,7 +24660,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16738,7 +24675,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16747,18 +24684,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3PW91 (unpublished analog of B3LYP) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -16767,103 +24698,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 3.9 + Time prior to 1st pass: 3.9 - Time after variat. SCF: 12.3 - Time prior to 1st pass: 12.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9612015575 -1.96D+00 1.92D-01 2.14D-01 12.3 + d= 0,ls=0.0,diis 1 -1.9612013564 -1.96D+00 1.92D-01 2.14D-01 3.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9930657294 -3.19D-02 8.88D-04 5.30D-05 12.4 + d= 0,ls=0.0,diis 2 -1.9930655450 -3.19D-02 8.88D-04 5.30D-05 3.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9930716326 -5.90D-06 6.86D-05 3.70D-08 12.4 + d= 0,ls=0.0,diis 3 -1.9930716326 -6.09D-06 6.88D-05 3.71D-08 3.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9930716383 -5.72D-09 1.91D-06 4.32D-11 12.5 + d= 0,ls=0.0,diis 4 -1.9930716383 -5.73D-09 1.91D-06 4.32D-11 4.0 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.993071638300 - One electron energy = -2.421591419942 - Coulomb energy = 1.325098939007 - Exchange-Corr. energy = -0.896579157364 + Total DFT energy = -1.993071638287 + One electron energy = -2.421591419922 + Coulomb energy = 1.325098938355 + Exchange-Corr. energy = -0.896579156721 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999209394 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.164794D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.500974 1 He s 2 0.384495 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.191123D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.482972 1 He s 3 -0.940601 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.563960D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.280050 1 He s 2 -1.558067 1 He s 4 -0.970090 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.622380D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.972188 1 He s 1 -1.563558 1 He s 3 -1.202175 1 He s 4 0.393410 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -16877,22 +24812,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 7.50E-4 1.00E-3 1.81E-4 1.81E-4 1.82E-4 4.55E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.50E-2 1.60E-2 1.60E-2 1.60E-2 1.61E-2 1.61E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.20E-2 2.27E-2 2.30E-2 2.36E-2 2.36E-2 2.36E-2 5.90E-3 0.0 0.0 0.0 +dft:xcrho 28 34 36 0.0 7.50E-4 1.00E-3 1.08E-3 1.11E-3 1.15E-3 3.20E-5 0.0 0.0 0.0 +dft:tabcd 28 34 36 0.0 1.00E-3 2.00E-3 1.79E-3 1.82E-3 1.86E-3 5.18E-5 0.0 0.0 0.0 +dft:ebf 28 34 36 2.00E-3 2.25E-3 3.00E-3 2.07E-3 2.11E-3 2.17E-3 6.02E-5 0.0 0.0 0.0 +dft:excf 28 34 36 1.10E-2 1.27E-2 1.40E-2 1.19E-2 1.22E-2 1.28E-2 3.56E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.98E-4 1.99E-4 1.99E-4 2.21E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.91E-5 3.03E-5 3.22E-5 8.05E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.16E-4 6.17E-4 6.18E-4 7.73E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.75E-3 2.00E-3 2.35E-3 2.35E-3 2.35E-3 5.87E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.30E-2 2.40E-2 2.50E-2 2.41E-2 2.41E-2 2.41E-2 6.02E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 2.00E-3 2.00E-3 2.00E-3 1.26E-3 1.30E-3 1.31E-3 2.15E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 2.25E-3 3.00E-3 2.78E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.40E-2 4.50E-2 4.80E-2 4.81E-2 4.81E-2 4.81E-2 4.81E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.90E-2 5.05E-2 5.30E-2 5.51E-2 5.51E-2 5.51E-2 5.51E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.194300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F T 0.000000 0.000000 + 5 F F T T F 0.000000 1.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 T T F F F 1.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -16910,12 +24948,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Becke 1997 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -16927,7 +24967,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16942,7 +24982,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16951,18 +24991,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.19430000 Hartree-Fock Exchange - 1.00000000 B97 (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -16971,103 +25005,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.0 + Time prior to 1st pass: 4.0 - Time after variat. SCF: 12.5 - Time prior to 1st pass: 12.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9558576677 -1.96D+00 1.98D-01 2.16D-01 12.6 + d= 0,ls=0.0,diis 1 -1.9558576605 -1.96D+00 1.98D-01 2.16D-01 4.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9886755695 -3.28D-02 2.28D-03 7.23D-05 12.6 + d= 0,ls=0.0,diis 2 -1.9886755632 -3.28D-02 2.28D-03 7.23D-05 4.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9886799398 -4.37D-06 3.37D-05 3.99D-08 12.7 + d= 0,ls=0.0,diis 3 -1.9886799398 -4.38D-06 3.37D-05 3.99D-08 4.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9886799419 -2.12D-09 7.11D-07 2.16D-11 12.7 + d= 0,ls=0.0,diis 4 -1.9886799419 -2.12D-09 7.11D-07 2.16D-11 4.0 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.988679941908 - One electron energy = -2.422476124365 - Coulomb energy = 1.326683363415 - Exchange-Corr. energy = -0.892887180958 + Total DFT energy = -1.988679941896 + One electron energy = -2.422476124369 + Coulomb energy = 1.326683363414 + Exchange-Corr. energy = -0.892887180941 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999213142 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.160174D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.501213 1 He s 2 0.384454 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.307294D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.479409 1 He s 3 -0.932401 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.559872D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.284267 1 He s 2 -1.559863 1 He s 4 -0.975634 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.623561D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.970448 1 He s 1 -1.563725 1 He s 3 -1.200455 1 He s 4 0.393038 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -17081,22 +25119,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 9.99E-4 1.00E-3 1.00E-3 1.72E-4 1.74E-4 1.76E-4 4.39E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.90E-2 3.02E-2 3.10E-2 3.13E-2 3.13E-2 3.13E-2 7.83E-3 0.0 0.0 0.0 +dft:xcrho 24 34 44 1.00E-3 1.75E-3 2.00E-3 1.09E-3 1.12E-3 1.16E-3 2.64E-5 0.0 0.0 0.0 +dft:tabcd 24 34 44 9.99E-4 1.25E-3 2.00E-3 1.43E-3 1.47E-3 1.51E-3 3.43E-5 0.0 0.0 0.0 +dft:ebf 24 34 44 9.99E-4 1.75E-3 3.00E-3 2.03E-3 2.10E-3 2.21E-3 5.02E-5 0.0 0.0 0.0 +dft:excf 24 34 44 1.90E-2 1.95E-2 2.00E-2 1.93E-2 2.01E-2 2.09E-2 4.76E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.99E-4 2.00E-4 2.01E-4 2.23E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.86E-5 2.97E-5 3.31E-5 8.29E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 7.50E-4 1.00E-3 6.26E-4 6.27E-4 6.29E-4 7.86E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.75E-3 3.00E-3 2.35E-3 2.35E-3 2.35E-3 5.87E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 3.00E-2 3.12E-2 3.20E-2 3.18E-2 3.18E-2 3.18E-2 7.94E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 7.50E-4 1.00E-3 1.21E-3 1.25E-3 1.26E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.00E-3 3.00E-3 2.79E-3 2.81E-3 2.81E-3 2.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.20E-2 5.37E-2 5.50E-2 5.50E-2 5.50E-2 5.50E-2 5.50E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.80E-2 5.95E-2 6.10E-2 6.24E-2 6.24E-2 6.24E-2 6.24E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 7.14D-05s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F T 0.000000 0.000000 + 6 F F T T F 0.000000 1.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 T T F F F 1.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17114,12 +25255,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Becke 1997-1 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -17131,7 +25274,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17146,7 +25289,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17155,18 +25298,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-1 (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -17175,103 +25312,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.0 + Time prior to 1st pass: 4.0 - Time after variat. SCF: 12.7 - Time prior to 1st pass: 12.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9557771645 -1.96D+00 1.99D-01 2.19D-01 12.8 + d= 0,ls=0.0,diis 1 -1.9557771577 -1.96D+00 1.99D-01 2.19D-01 4.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9889069632 -3.31D-02 3.04D-03 1.03D-04 12.9 + d= 0,ls=0.0,diis 2 -1.9889069571 -3.31D-02 3.04D-03 1.03D-04 4.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9889139286 -6.97D-06 4.86D-05 6.94D-08 12.9 + d= 0,ls=0.0,diis 3 -1.9889139286 -6.97D-06 4.86D-05 6.94D-08 4.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9889139325 -3.86D-09 4.11D-07 2.05D-11 13.0 + d= 0,ls=0.0,diis 4 -1.9889139325 -3.86D-09 4.11D-07 2.05D-11 4.1 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.988913932508 - One electron energy = -2.422679101749 - Coulomb energy = 1.327148622381 - Exchange-Corr. energy = -0.893383453140 + Total DFT energy = -1.988913932495 + One electron energy = -2.422679101748 + Coulomb energy = 1.327148622377 + Exchange-Corr. energy = -0.893383453124 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999214108 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.168564D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.502603 1 He s 2 0.383989 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.303418D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.478630 1 He s 3 -0.929848 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.561676D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.285275 1 He s 2 -1.560220 1 He s 4 -0.977079 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.624632D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.970197 1 He s 1 -1.563722 1 He s 3 -1.199935 1 He s 4 0.392889 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -17285,22 +25426,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.68E-4 1.69E-4 1.70E-4 4.25E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.42E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.90E-2 3.05E-2 3.10E-2 3.12E-2 3.12E-2 3.12E-2 7.80E-3 0.0 0.0 0.0 +dft:xcrho 24 34 40 9.99E-4 1.75E-3 4.00E-3 1.09E-3 1.12E-3 1.16E-3 2.91E-5 0.0 0.0 0.0 +dft:tabcd 24 34 40 0.0 1.75E-3 3.00E-3 1.44E-3 1.47E-3 1.52E-3 3.80E-5 0.0 0.0 0.0 +dft:ebf 24 34 40 0.0 7.50E-4 1.00E-3 2.04E-3 2.10E-3 2.16E-3 5.40E-5 0.0 0.0 0.0 +dft:excf 24 34 40 1.80E-2 1.97E-2 2.20E-2 1.97E-2 2.01E-2 2.07E-2 5.18E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.98E-4 2.00E-4 2.02E-4 2.25E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.88E-5 2.97E-5 3.10E-5 7.75E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.20E-4 6.21E-4 6.23E-4 7.78E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.75E-3 2.00E-3 2.36E-3 2.36E-3 2.36E-3 5.89E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.90E-2 3.05E-2 3.10E-2 3.16E-2 3.16E-2 3.16E-2 7.91E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 9.99E-4 2.00E-3 1.21E-3 1.26E-3 1.29E-3 2.11E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.00E-3 3.00E-3 2.79E-3 2.81E-3 2.81E-3 2.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.90E-2 5.10E-2 5.30E-2 5.49E-2 5.49E-2 5.49E-2 5.49E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.20E-2 5.72E-2 6.00E-2 6.25E-2 6.25E-2 6.25E-2 6.25E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F T 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F T T F 0.000000 1.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 T T F F F 1.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17318,12 +25562,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-2 Exchange Functional 1.000 + Becke 1997-2 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -17335,7 +25581,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17350,7 +25596,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17359,18 +25605,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-2 (PJ Wilson, TJ Bradley, DJ Tozer, J.Chem.Phys. 115, 9233 (2001) doi:10.1063/1.1412605) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -17379,103 +25619,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.1 + Time prior to 1st pass: 4.1 - Time after variat. SCF: 13.0 - Time prior to 1st pass: 13.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9590557724 -1.96D+00 1.81D-01 2.16D-01 13.1 + d= 0,ls=0.0,diis 1 -1.9590557629 -1.96D+00 1.81D-01 2.16D-01 4.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9921995564 -3.31D-02 4.74D-03 5.61D-04 13.1 + d= 0,ls=0.0,diis 2 -1.9921995478 -3.31D-02 4.74D-03 5.61D-04 4.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9922760796 -7.65D-05 8.94D-05 2.47D-07 13.2 + d= 0,ls=0.0,diis 3 -1.9922760796 -7.65D-05 8.94D-05 2.47D-07 4.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9922760977 -1.81D-08 1.21D-06 1.20D-10 13.2 + d= 0,ls=0.0,diis 4 -1.9922760977 -1.81D-08 1.21D-06 1.20D-10 4.1 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.992276097712 - One electron energy = -2.420218825619 - Coulomb energy = 1.326426914346 - Exchange-Corr. energy = -0.898484186439 + Total DFT energy = -1.992276097700 + One electron energy = -2.420218825607 + Coulomb energy = 1.326426914305 + Exchange-Corr. energy = -0.898484186398 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999203817 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.158103D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.487370 1 He s 2 0.399926 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.158346D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.488261 1 He s 3 -0.948622 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.612635D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.279275 1 He s 2 -1.556052 1 He s 4 -0.961992 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.627727D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.971143 1 He s 1 -1.563849 1 He s 3 -1.202933 1 He s 4 0.393449 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -17489,22 +25733,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.67E-4 1.68E-4 1.70E-4 4.24E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.50E-2 1.52E-2 1.60E-2 1.63E-2 1.63E-2 1.63E-2 1.63E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.90E-2 3.00E-2 3.10E-2 3.13E-2 3.13E-2 3.13E-2 7.82E-3 0.0 0.0 0.0 +dft:xcrho 24 34 40 1.00E-3 1.00E-3 1.00E-3 1.09E-3 1.12E-3 1.16E-3 2.89E-5 0.0 0.0 0.0 +dft:tabcd 24 34 40 1.00E-3 1.50E-3 2.00E-3 1.44E-3 1.47E-3 1.52E-3 3.80E-5 0.0 0.0 0.0 +dft:ebf 24 34 40 0.0 2.00E-3 3.00E-3 2.07E-3 2.12E-3 2.17E-3 5.42E-5 0.0 0.0 0.0 +dft:excf 24 34 40 1.80E-2 1.97E-2 2.30E-2 1.98E-2 2.01E-2 2.08E-2 5.20E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.97E-4 1.98E-4 2.01E-4 2.23E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.12E-5 3.25E-5 3.43E-5 8.58E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 7.50E-4 1.00E-3 6.39E-4 6.40E-4 6.43E-4 8.03E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.50E-3 3.00E-3 2.46E-3 2.46E-3 2.46E-3 6.15E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.90E-2 3.00E-2 3.10E-2 3.17E-2 3.17E-2 3.17E-2 7.93E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 7.50E-4 1.00E-3 1.21E-3 1.26E-3 1.27E-3 2.09E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.00E-3 3.00E-3 2.78E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.20E-2 5.35E-2 5.50E-2 5.61E-2 5.61E-2 5.62E-2 5.62E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.40E-2 5.85E-2 6.20E-2 6.29E-2 6.29E-2 6.29E-2 6.29E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.269288 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F T 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F T T F 0.000000 1.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 T T F F F 1.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17522,12 +25869,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.269 + Becke 1997-3 Exchange Functional 1.000 + Becke 1997-3 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -17539,7 +25888,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17554,7 +25903,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17563,18 +25912,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.26928800 Hartree-Fock Exchange - 1.00000000 B97-3 (TW Keal, DJ Tozer, J.Chem.Phys. 123, 121103 (2005) doi:10.1063/1.2061227) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -17583,105 +25926,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.2 + Time prior to 1st pass: 4.2 - Time after variat. SCF: 13.3 - Time prior to 1st pass: 13.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9583735865 -1.96D+00 1.90D-01 2.14D-01 13.3 + d= 0,ls=0.0,diis 1 -1.9583735713 -1.96D+00 1.90D-01 2.14D-01 4.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9903944853 -3.20D-02 4.60D-03 2.34D-04 13.4 + d= 0,ls=0.0,diis 2 -1.9903944717 -3.20D-02 4.60D-03 2.34D-04 4.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9904210918 -2.66D-05 1.65D-04 1.82D-07 13.4 + d= 0,ls=0.0,diis 3 -1.9904210918 -2.66D-05 1.65D-04 1.82D-07 4.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9904211235 -3.17D-08 2.01D-05 3.49D-09 13.5 + d= 0,ls=0.0,diis 4 -1.9904211235 -3.17D-08 2.01D-05 3.49D-09 4.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9904211241 -5.56D-10 3.16D-07 1.67D-12 13.6 + d= 0,ls=0.0,diis 5 -1.9904211241 -5.56D-10 3.16D-07 1.67D-12 4.2 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.990421124088 - One electron energy = -2.421792806243 - Coulomb energy = 1.325622814655 - Exchange-Corr. energy = -0.894251132501 + Total DFT energy = -1.990421124076 + One electron energy = -2.421792806249 + Coulomb energy = 1.325622814673 + Exchange-Corr. energy = -0.894251132500 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999210205 - Total iterative time = 0.3s - + Total iterative time = 0.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.194694D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.503526 1 He s 2 0.385429 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.134893D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.482624 1 He s 3 -0.936941 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.585559D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.282503 1 He s 2 -1.560609 1 He s 4 -0.971665 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.631335D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.969982 1 He s 1 -1.563709 1 He s 3 -1.199307 1 He s 4 0.392407 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -17695,22 +26042,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.13E-4 2.14E-4 2.16E-4 4.32E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 4.70E-2 4.82E-2 4.90E-2 4.97E-2 4.97E-2 4.97E-2 9.93E-3 0.0 0.0 0.0 +dft:xcrho 30 42 50 0.0 7.50E-4 2.00E-3 1.34E-3 1.38E-3 1.44E-3 2.88E-5 0.0 0.0 0.0 +dft:tabcd 30 42 50 0.0 2.50E-3 5.00E-3 1.80E-3 1.84E-3 1.92E-3 3.83E-5 0.0 0.0 0.0 +dft:ebf 30 42 50 1.00E-3 2.00E-3 3.00E-3 2.57E-3 2.64E-3 2.72E-3 5.43E-5 0.0 0.0 0.0 +dft:excf 30 42 50 3.50E-2 3.60E-2 3.80E-2 3.49E-2 3.55E-2 3.64E-2 7.27E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.43E-4 2.44E-4 2.45E-4 2.23E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.46E-5 3.64E-5 3.93E-5 7.87E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 7.70E-4 7.71E-4 7.72E-4 7.72E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.87E-3 2.87E-3 2.87E-3 5.74E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 4.90E-2 5.02E-2 5.10E-2 5.02E-2 5.02E-2 5.02E-2 1.00E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 1.52E-3 1.56E-3 1.58E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.50E-3 3.00E-3 2.79E-3 2.81E-3 2.81E-3 2.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.10E-2 7.22E-2 7.40E-2 7.46E-2 7.46E-2 7.46E-2 7.46E-2 0.0 0.0 0.0 +dft:total 1 1 1 7.40E-2 7.82E-2 8.20E-2 8.22E-2 8.22E-2 8.22E-2 8.22E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F T 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F T T F 0.000000 1.000000 + 40 F F F F F 0.000000 0.000000 + 41 T T F F F 1.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17728,12 +26178,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.000 + Becke 1997-D Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -17745,7 +26196,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17760,7 +26211,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17769,17 +26220,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 B97-D (S Grimme, J.Comp.Chem. 27, 1787 (2006) doi:10.1002/jcc.20495) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -17788,103 +26234,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.2 + Time prior to 1st pass: 4.2 - Time after variat. SCF: 13.6 - Time prior to 1st pass: 13.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9549261914 -1.95D+00 1.81D-01 2.07D-01 13.6 + d= 0,ls=0.0,diis 1 -1.9549261774 -1.95D+00 1.81D-01 2.07D-01 4.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9873872928 -3.25D-02 3.98D-03 6.12D-04 13.7 + d= 0,ls=0.0,diis 2 -1.9873872800 -3.25D-02 3.98D-03 6.12D-04 4.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9874452666 -5.80D-05 2.02D-04 1.07D-06 13.8 + d= 0,ls=0.0,diis 3 -1.9874452665 -5.80D-05 2.02D-04 1.07D-06 4.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9874453182 -5.16D-08 5.64D-06 1.55D-10 13.8 + d= 0,ls=0.0,diis 4 -1.9874453181 -5.16D-08 5.64D-06 1.55D-10 4.3 0.00D+00 0.00D+00 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -1.987445318156 - One electron energy = -2.419019175242 - Coulomb energy = 1.325287746988 - Exchange-Corr. energy = -0.893713889902 + Total DFT energy = -1.987445318142 + One electron energy = -2.419019175181 + Coulomb energy = 1.325287746881 + Exchange-Corr. energy = -0.893713889842 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999199690 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.046889D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.469895 1 He s 2 0.404766 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.418627D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.490284 1 He s 3 -0.962840 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.574510D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.273898 1 He s 2 -1.551029 1 He s 4 -0.955149 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.610781D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.974167 1 He s 1 -1.563821 1 He s 3 -1.208752 1 He s 4 0.395425 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -17898,22 +26348,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.70E-4 1.74E-4 1.77E-4 4.43E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.90E-2 4.07E-2 5.40E-2 6.08E-2 6.08E-2 6.08E-2 1.52E-2 0.0 0.0 0.0 +dft:xcrho 24 34 40 0.0 7.50E-4 2.00E-3 1.08E-3 1.12E-3 1.16E-3 2.90E-5 0.0 0.0 0.0 +dft:tabcd 24 34 40 0.0 2.00E-3 5.00E-3 1.46E-3 1.49E-3 1.51E-3 3.77E-5 0.0 0.0 0.0 +dft:ebf 24 34 40 1.00E-3 1.50E-3 2.00E-3 2.06E-3 2.12E-3 2.19E-3 5.47E-5 0.0 0.0 0.0 +dft:excf 24 34 40 1.80E-2 2.00E-2 2.10E-2 1.97E-2 2.01E-2 2.07E-2 5.18E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.96E-4 1.98E-4 2.01E-4 2.23E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.88E-5 2.96E-5 3.19E-5 7.99E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.16E-4 6.17E-4 6.18E-4 7.73E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 2.34E-3 2.34E-3 2.34E-3 5.86E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 3.10E-2 4.27E-2 5.60E-2 6.13E-2 6.13E-2 6.13E-2 1.53E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.00E-3 1.00E-3 1.21E-3 1.25E-3 1.27E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.50E-3 2.00E-3 2.75E-3 2.75E-3 2.75E-3 2.75E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.30E-2 6.47E-2 7.70E-2 8.46E-2 8.46E-2 8.46E-2 8.46E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.70E-2 7.10E-2 8.40E-2 9.16E-2 9.16E-2 9.16E-2 9.16E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F T 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F T T F 0.000000 1.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 T T F F F 1.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17931,12 +26484,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.000 + Becke 1997GGA-1 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -17948,7 +26502,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17963,7 +26517,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17972,17 +26526,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 B97-GGA1 (AJ Cohen, NC Handy, Chem.Phys.Lett. 316, 160 (2000) doi:10.1016/S0009-2614(99)01273-7) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -17991,106 +26540,110 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.3 + Time prior to 1st pass: 4.3 - Time after variat. SCF: 13.8 - Time prior to 1st pass: 13.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9626848126 -1.96D+00 1.73D-01 2.10D-01 13.9 + d= 0,ls=0.0,diis 1 -1.9626847961 -1.96D+00 1.73D-01 2.10D-01 4.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9961926473 -3.35D-02 3.89D-03 1.17D-03 14.0 + d= 0,ls=0.0,diis 2 -1.9961926322 -3.35D-02 3.89D-03 1.17D-03 4.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9963086158 -1.16D-04 7.60D-04 3.53D-06 14.0 + d= 0,ls=0.0,diis 3 -1.9963086158 -1.16D-04 7.60D-04 3.53D-06 4.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9963090587 -4.43D-07 5.35D-05 2.63D-08 14.1 + d= 0,ls=0.0,diis 4 -1.9963090587 -4.43D-07 5.35D-05 2.63D-08 4.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9963090621 -3.42D-09 2.14D-07 2.62D-12 14.1 + d= 0,ls=0.0,diis 5 -1.9963090621 -3.42D-09 2.14D-07 2.62D-12 4.3 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.996309062100 - One electron energy = -2.417755455627 - Coulomb energy = 1.326076537536 - Exchange-Corr. energy = -0.904630144009 + Total DFT energy = -1.996309062086 + One electron energy = -2.417755455622 + Coulomb energy = 1.326076537539 + Exchange-Corr. energy = -0.904630144002 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999196458 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.045563D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.460921 1 He s 2 0.414530 1 He s 4 0.150043 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.343404D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.493254 1 He s 3 -0.967572 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.598920D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.273559 1 He s 2 -1.550027 1 He s 4 -0.950403 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.613404D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.973139 1 He s 1 -1.564054 1 He s 3 -1.209066 1 He s 4 0.395427 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -18104,22 +26657,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.37E-4 2.39E-4 2.40E-4 4.80E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 3.50E-2 3.67E-2 3.80E-2 3.91E-2 3.91E-2 3.91E-2 7.82E-3 0.0 0.0 0.0 +dft:xcrho 30 42 50 0.0 1.00E-3 3.00E-3 1.34E-3 1.39E-3 1.41E-3 2.83E-5 0.0 0.0 0.0 +dft:tabcd 30 42 50 2.00E-3 2.75E-3 4.00E-3 1.85E-3 1.91E-3 2.06E-3 4.11E-5 0.0 0.0 0.0 +dft:ebf 30 42 50 2.00E-3 2.50E-3 3.00E-3 2.57E-3 2.64E-3 2.73E-3 5.45E-5 0.0 0.0 0.0 +dft:excf 30 42 50 2.40E-2 2.47E-2 2.70E-2 2.47E-2 2.52E-2 2.60E-2 5.21E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.38E-4 2.40E-4 2.42E-4 2.20E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.63E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 7.75E-4 7.76E-4 7.76E-4 7.76E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.25E-3 3.00E-3 2.89E-3 2.89E-3 2.89E-3 5.78E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 3.60E-2 3.77E-2 3.90E-2 3.97E-2 3.97E-2 3.97E-2 7.93E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.25E-3 2.00E-3 1.51E-3 1.56E-3 1.58E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 2.81E-3 2.82E-3 2.83E-3 2.83E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.50E-2 6.00E-2 6.20E-2 6.41E-2 6.41E-2 6.41E-2 6.41E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.10E-2 6.57E-2 6.80E-2 7.13E-2 7.13E-2 7.13E-2 7.13E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 5.88D-05s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.219847 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F T 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F T T F 0.000000 1.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 T T F F F 1.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -18137,12 +26793,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.220 + Becke 1998 Exchange Functional 1.000 + Becke 1998 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -18154,7 +26812,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18169,7 +26827,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18178,18 +26836,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.21984700 Hartree-Fock Exchange - 1.00000000 B98 (HL Schmider, AD Becke, J.Chem.Phys. 108, 9624 (1998) doi:10.1063/1.476438) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -18198,103 +26850,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.4 + Time prior to 1st pass: 4.4 - Time after variat. SCF: 14.1 - Time prior to 1st pass: 14.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9544836836 -1.95D+00 1.99D-01 2.14D-01 14.2 + d= 0,ls=0.0,diis 1 -1.9544836765 -1.95D+00 1.99D-01 2.14D-01 4.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9872272621 -3.27D-02 3.70D-03 1.15D-04 14.3 + d= 0,ls=0.0,diis 2 -1.9872272558 -3.27D-02 3.70D-03 1.15D-04 4.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9872368627 -9.60D-06 4.40D-05 5.62D-08 14.3 + d= 0,ls=0.0,diis 3 -1.9872368627 -9.61D-06 4.40D-05 5.62D-08 4.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9872368661 -3.41D-09 8.18D-07 2.38D-11 14.4 + d= 0,ls=0.0,diis 4 -1.9872368661 -3.41D-09 8.18D-07 2.38D-11 4.4 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.987236866119 + Total DFT energy = -1.987236866107 One electron energy = -2.422841505275 - Coulomb energy = 1.326817381572 - Exchange-Corr. energy = -0.891212742416 + Coulomb energy = 1.326817381567 + Exchange-Corr. energy = -0.891212742398 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999214894 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.174940D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.504522 1 He s 2 0.382987 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.299371D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.477963 1 He s 3 -0.928204 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.563193D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.285931 1 He s 2 -1.561468 1 He s 4 -0.978283 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.626174D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.969331 1 He s 1 -1.563813 1 He s 3 -1.199154 1 He s 4 0.392692 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -18308,22 +26964,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.67E-4 1.68E-4 1.70E-4 4.25E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.42E-2 1.50E-2 1.53E-2 1.54E-2 1.54E-2 1.54E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.60E-2 2.90E-2 3.10E-2 3.17E-2 3.17E-2 3.17E-2 7.93E-3 0.0 0.0 0.0 +dft:xcrho 24 34 40 0.0 7.50E-4 2.00E-3 1.08E-3 1.12E-3 1.16E-3 2.90E-5 0.0 0.0 0.0 +dft:tabcd 24 34 40 0.0 2.50E-4 1.00E-3 1.43E-3 1.47E-3 1.51E-3 3.77E-5 0.0 0.0 0.0 +dft:ebf 24 34 40 0.0 1.25E-3 2.00E-3 2.05E-3 2.11E-3 2.17E-3 5.44E-5 0.0 0.0 0.0 +dft:excf 24 34 40 2.00E-2 2.05E-2 2.10E-2 1.97E-2 2.00E-2 2.06E-2 5.16E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.98E-4 1.99E-4 2.00E-4 2.22E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.79E-5 2.97E-5 3.10E-5 7.75E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.18E-4 6.19E-4 6.19E-4 7.74E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.25E-3 3.00E-3 2.35E-3 2.35E-3 2.35E-3 5.87E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.60E-2 2.90E-2 3.10E-2 3.21E-2 3.21E-2 3.21E-2 8.04E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 2.00E-3 2.25E-3 3.00E-3 1.22E-3 1.26E-3 1.27E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 1.50E-3 3.00E-3 2.77E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.50E-2 4.97E-2 5.30E-2 5.55E-2 5.55E-2 5.55E-2 5.55E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.20E-2 5.65E-2 6.00E-2 6.29E-2 6.29E-2 6.29E-2 6.29E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.420000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 0.580000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F T 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -18341,12 +27100,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + BB1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.420 + Becke 1988 Exchange Functional 0.580 + B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -18358,7 +27119,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18373,7 +27134,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18382,18 +27143,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.42000000 Hartree-Fock Exchange - 1.00000000 BB1K (Y Zhao, BJ Lynch, DG Truhlar, J.Phys.Chem. A 108, 2715 (2004) doi:10.1021/jp049908s) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -18402,103 +27157,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.4 + Time prior to 1st pass: 4.4 - Time after variat. SCF: 14.4 - Time prior to 1st pass: 14.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9598949942 -1.96D+00 1.65D-01 2.12D-01 14.5 + d= 0,ls=0.0,diis 1 -1.9598948327 -1.96D+00 1.65D-01 2.12D-01 4.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9901660442 -3.03D-02 1.08D-02 7.33D-04 14.5 + d= 0,ls=0.0,diis 2 -1.9901658944 -3.03D-02 1.08D-02 7.33D-04 4.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9902649973 -9.90D-05 1.55D-04 8.10D-08 14.5 + d= 0,ls=0.0,diis 3 -1.9902649973 -9.91D-05 1.54D-04 8.10D-08 4.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9902650106 -1.32D-08 2.20D-06 4.59D-11 14.6 + d= 0,ls=0.0,diis 4 -1.9902650105 -1.32D-08 2.20D-06 4.58D-11 4.5 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.990265010550 - One electron energy = -2.419491797526 - Coulomb energy = 1.322148214134 - Exchange-Corr. energy = -0.892921427158 + Total DFT energy = -1.990265010540 + One electron energy = -2.419491797591 + Coulomb energy = 1.322148214358 + Exchange-Corr. energy = -0.892921427307 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999201157 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.259770D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.513866 1 He s 2 0.389616 1 He s - + Vector 2 Occ=1.000000D+00 E= 8.792184D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.492771 1 He s 3 -0.948891 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.620782D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.277404 1 He s 2 -1.563833 1 He s 4 -0.959380 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.637999D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.967498 1 He s 1 -1.563808 1 He s 3 -1.195212 1 He s 4 0.390365 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -18512,22 +27271,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.65E-4 1.67E-4 1.68E-4 4.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.50E-2 1.57E-2 1.60E-2 1.60E-2 1.60E-2 1.61E-2 1.61E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.60E-2 1.75E-2 1.80E-2 1.88E-2 1.88E-2 1.88E-2 4.70E-3 0.0 0.0 0.0 +dft:xcrho 24 34 40 1.00E-3 1.75E-3 2.00E-3 2.08E-3 2.11E-3 2.17E-3 5.42E-5 0.0 0.0 0.0 +dft:tabcd 24 34 40 1.00E-3 2.00E-3 3.00E-3 2.04E-3 2.10E-3 2.17E-3 5.43E-5 0.0 0.0 0.0 +dft:ebf 24 34 40 0.0 7.49E-4 2.00E-3 2.08E-3 2.12E-3 2.16E-3 5.40E-5 0.0 0.0 0.0 +dft:excf 24 34 40 6.00E-3 6.75E-3 8.00E-3 6.34E-3 6.53E-3 6.78E-3 1.69E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.97E-4 1.99E-4 1.99E-4 2.21E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 9.99E-4 1.00E-3 1.00E-3 2.86E-5 3.40E-5 3.79E-5 9.48E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 1.00E-3 1.75E-3 2.00E-3 6.29E-4 6.30E-4 6.31E-4 7.88E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.75E-3 3.00E-3 2.35E-3 2.35E-3 2.35E-3 5.88E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.70E-2 1.85E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 4.81E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 2.00E-3 2.50E-3 3.00E-3 1.21E-3 1.25E-3 1.27E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.50E-3 2.00E-3 2.77E-3 2.78E-3 2.79E-3 2.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.70E-2 4.05E-2 4.20E-2 4.32E-2 4.32E-2 4.32E-2 4.32E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.20E-2 4.62E-2 4.90E-2 5.07E-2 5.07E-2 5.07E-2 5.07E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.500000 + 2 F F T F F 0.000000 0.500000 + 3 F F F F T 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 0.500000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -18545,12 +27407,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Perdew 1991 LDA Correlation Functional 0.500 local + Grid Information ---------------- Grid used for XC integration: medium @@ -18562,7 +27426,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18577,7 +27441,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18586,18 +27450,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.50000000 Hartree-Fock Exchange - 1.00000000 BECKEHANDH (AD Becke, J.Chem.Phys. 98, 1372 (1993) doi:10.1063/1.464304) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -18606,103 +27464,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.5 + Time prior to 1st pass: 4.5 - Time after variat. SCF: 14.6 - Time prior to 1st pass: 14.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9194788155 -1.92D+00 1.79D-01 1.86D-01 14.6 + d= 0,ls=0.0,diis 1 -1.9194788130 -1.92D+00 1.79D-01 1.86D-01 4.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9483805834 -2.89D-02 1.26D-02 1.24D-03 14.6 + d= 0,ls=0.0,diis 2 -1.9483805812 -2.89D-02 1.26D-02 1.24D-03 4.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9485582955 -1.78D-04 1.71D-04 1.03D-07 14.7 + d= 0,ls=0.0,diis 3 -1.9485582955 -1.78D-04 1.71D-04 1.03D-07 4.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9485583142 -1.87D-08 2.17D-06 9.77D-11 14.7 + d= 0,ls=0.0,diis 4 -1.9485583142 -1.87D-08 2.17D-06 9.77D-11 4.5 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.948558314204 - One electron energy = -2.421537418021 - Coulomb energy = 1.321617374771 - Exchange-Corr. energy = -0.848638270954 + Total DFT energy = -1.948558314194 + One electron energy = -2.421537418012 + Coulomb energy = 1.321617374757 + Exchange-Corr. energy = -0.848638270939 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 1.999999209662 - - Total iterative time = 0.1s + Numeric. integr. density = 1.999999209661 + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.290093D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.518858 1 He s 2 0.382113 1 He s - + Vector 2 Occ=1.000000D+00 E= 9.364765D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.484307 1 He s 3 -0.934736 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.678303D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.284204 1 He s 2 -1.570977 1 He s 4 -0.971973 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.659177D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.962503 1 He s 1 -1.564359 1 He s 3 -1.191227 1 He s 4 0.389700 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -18716,22 +27578,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.75E-4 1.76E-4 1.77E-4 4.42E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 5.00E-3 7.00E-3 9.00E-3 1.03E-2 1.03E-2 1.03E-2 2.57E-3 0.0 0.0 0.0 +dft:xcrho 32 34 36 0.0 2.50E-4 1.00E-3 4.91E-4 5.07E-4 5.22E-4 1.45E-5 0.0 0.0 0.0 +dft:tabcd 32 34 36 0.0 7.50E-4 1.00E-3 4.79E-4 4.89E-4 5.02E-4 1.39E-5 0.0 0.0 0.0 +dft:ebf 32 34 36 0.0 5.00E-4 1.00E-3 7.26E-4 7.42E-4 7.55E-4 2.10E-5 0.0 0.0 0.0 +dft:excf 32 34 36 1.00E-3 1.25E-3 2.00E-3 3.06E-3 3.16E-3 3.23E-3 8.96E-5 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.93E-4 1.94E-4 1.95E-4 2.16E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.79E-5 2.91E-5 3.00E-5 7.51E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 1.00E-3 1.00E-3 1.00E-3 6.20E-4 6.21E-4 6.21E-4 7.77E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 2.34E-3 2.34E-3 2.34E-3 5.86E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 6.00E-3 8.00E-3 1.00E-2 1.07E-2 1.07E-2 1.07E-2 2.68E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 0.0 0.0 1.20E-3 1.24E-3 1.25E-3 2.05E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.75E-3 3.00E-3 2.79E-3 2.80E-3 2.81E-3 2.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 2.80E-2 3.02E-2 3.30E-2 3.39E-2 3.40E-2 3.40E-2 3.40E-2 0.0 0.0 0.0 +dft:total 1 1 1 3.30E-2 3.57E-2 3.90E-2 4.13E-2 4.13E-2 4.13E-2 4.13E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.500000 + 2 T T T F F 1.000000 0.500000 + 3 F F F T F 0.000000 0.500000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F T 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -18749,12 +27714,15 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Becke 1988 Exchange Functional 0.500 non-local + Lee-Yang-Parr Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -18766,7 +27734,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18781,7 +27749,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18790,18 +27758,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.50000000 Hartree-Fock Exchange - 1.00000000 BHLYP (BHANDHLYP, Gaussian inc.) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -18810,103 +27772,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.5 + Time prior to 1st pass: 4.5 - Time after variat. SCF: 14.7 - Time prior to 1st pass: 14.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9434562270 -1.94D+00 1.82D-01 2.19D-01 14.7 + d= 0,ls=0.0,diis 1 -1.9434560877 -1.94D+00 1.82D-01 2.19D-01 4.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9762434486 -3.28D-02 1.34D-02 1.53D-03 14.8 + d= 0,ls=0.0,diis 2 -1.9762433210 -3.28D-02 1.34D-02 1.53D-03 4.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9764608031 -2.17D-04 1.84D-04 1.23D-07 14.8 + d= 0,ls=0.0,diis 3 -1.9764608031 -2.17D-04 1.84D-04 1.23D-07 4.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9764608270 -2.39D-08 6.05D-06 3.03D-10 14.8 + d= 0,ls=0.0,diis 4 -1.9764608270 -2.39D-08 6.05D-06 3.03D-10 4.5 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.976460826989 - One electron energy = -2.421797005851 - Coulomb energy = 1.326770313902 - Exchange-Corr. energy = -0.881434135041 + Total DFT energy = -1.976460826980 + One electron energy = -2.421797005720 + Coulomb energy = 1.326770313052 + Exchange-Corr. energy = -0.881434134312 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999210133 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.302364D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.512181 1 He s 2 0.390215 1 He s - + Vector 2 Occ=1.000000D+00 E= 9.199334D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.484193 1 He s 3 -0.929399 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.675731D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.285943 1 He s 2 -1.563932 1 He s 4 -0.972192 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.652063D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.966646 1 He s 1 -1.563932 1 He s 3 -1.194951 1 He s 4 0.390830 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -18920,22 +27886,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 7.50E-4 1.00E-3 1.76E-4 1.77E-4 1.77E-4 4.42E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.00E-2 1.30E-2 1.50E-2 1.48E-2 1.48E-2 1.48E-2 3.69E-3 0.0 0.0 0.0 +dft:xcrho 24 34 40 0.0 1.00E-3 3.00E-3 1.09E-3 1.12E-3 1.16E-3 2.89E-5 0.0 0.0 0.0 +dft:tabcd 24 34 40 0.0 7.50E-4 2.00E-3 1.79E-3 1.81E-3 1.86E-3 4.65E-5 0.0 0.0 0.0 +dft:ebf 24 34 40 1.00E-3 2.75E-3 4.00E-3 2.06E-3 2.12E-3 2.18E-3 5.45E-5 0.0 0.0 0.0 +dft:excf 24 34 40 4.00E-3 4.50E-3 6.00E-3 3.77E-3 3.89E-3 3.99E-3 9.97E-5 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.97E-4 1.98E-4 1.99E-4 2.21E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.91E-5 2.96E-5 3.10E-5 7.75E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 1.00E-3 1.25E-3 2.00E-3 6.30E-4 6.31E-4 6.31E-4 7.89E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 2.36E-3 2.36E-3 2.36E-3 5.89E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.10E-2 1.37E-2 1.60E-2 1.52E-2 1.52E-2 1.52E-2 3.80E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 5.00E-4 1.00E-3 1.20E-3 1.24E-3 1.26E-3 2.06E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 1.25E-3 2.00E-3 2.77E-3 2.79E-3 2.79E-3 2.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.10E-2 3.37E-2 3.60E-2 3.84E-2 3.84E-2 3.84E-2 3.84E-2 0.0 0.0 0.0 +dft:total 1 1 1 3.80E-2 3.97E-2 4.10E-2 4.51E-2 4.51E-2 4.51E-2 4.51E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.43D-04s - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 1.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F T 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 T T F F F 1.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -18953,12 +28022,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + BOP Method XC Functional + Becke 1988 Exchange Functional 1.000 + OP_Becke88 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -18970,7 +28040,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18985,7 +28055,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18994,17 +28064,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 BOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -19013,103 +28078,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.6 + Time prior to 1st pass: 4.6 - Time after variat. SCF: 14.8 - Time prior to 1st pass: 14.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9462557537 -1.95D+00 2.02D-01 2.26D-01 14.9 + d= 0,ls=0.0,diis 1 -1.9462554751 -1.95D+00 2.02D-01 2.26D-01 4.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9782759628 -3.20D-02 9.76D-03 6.18D-04 14.9 + d= 0,ls=0.0,diis 2 -1.9782757075 -3.20D-02 9.76D-03 6.18D-04 4.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9783645160 -8.86D-05 1.95D-05 3.39D-08 14.9 + d= 0,ls=0.0,diis 3 -1.9783645160 -8.88D-05 1.95D-05 3.40D-08 4.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9783645197 -3.73D-09 1.40D-06 2.62D-11 14.9 + d= 0,ls=0.0,diis 4 -1.9783645197 -3.73D-09 1.41D-06 2.63D-11 4.6 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.978364519719 - One electron energy = -2.421569367111 - Coulomb energy = 1.325105073626 - Exchange-Corr. energy = -0.881900226234 + Total DFT energy = -1.978364519705 + One electron energy = -2.421569367506 + Coulomb energy = 1.325105073108 + Exchange-Corr. energy = -0.881900225307 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999209990 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.055731D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.494106 1 He s 2 0.378460 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.611831D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.480881 1 He s 3 -0.946065 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.500699D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.275878 1 He s 2 -1.551603 1 He s 4 -0.970040 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.600353D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.978233 1 He s 1 -1.562981 1 He s 3 -1.208616 1 He s 4 0.395649 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -19123,22 +28192,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 7.50E-4 1.00E-3 1.72E-4 1.73E-4 1.75E-4 4.38E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.20E-2 1.30E-2 1.40E-2 1.47E-2 1.47E-2 1.47E-2 3.67E-3 0.0 0.0 0.0 +dft:xcrho 20 34 44 1.00E-3 1.25E-3 2.00E-3 9.23E-4 1.11E-3 1.24E-3 2.82E-5 0.0 0.0 0.0 +dft:tabcd 20 34 44 0.0 1.00E-3 2.00E-3 1.46E-3 1.70E-3 2.13E-3 4.84E-5 0.0 0.0 0.0 +dft:ebf 20 34 44 1.00E-3 1.75E-3 3.00E-3 1.77E-3 2.12E-3 2.34E-3 5.31E-5 0.0 0.0 0.0 +dft:excf 20 34 44 2.00E-3 3.50E-3 5.00E-3 2.85E-3 3.31E-3 3.65E-3 8.28E-5 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.97E-4 1.97E-4 1.98E-4 2.20E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.79E-5 2.91E-5 3.00E-5 7.51E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 9.99E-4 1.00E-3 1.00E-3 6.49E-4 6.49E-4 6.50E-4 8.12E-5 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.00E-3 3.00E-3 2.38E-3 2.38E-3 2.38E-3 5.96E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.20E-2 1.37E-2 1.50E-2 1.51E-2 1.51E-2 1.51E-2 3.78E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 9.99E-4 1.00E-3 1.00E-3 1.21E-3 1.27E-3 1.29E-3 2.12E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 2.25E-3 3.00E-3 2.96E-3 2.97E-3 2.98E-3 2.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.30E-2 3.57E-2 3.80E-2 3.86E-2 3.86E-2 3.86E-2 3.86E-2 0.0 0.0 0.0 +dft:total 1 1 1 3.90E-2 4.17E-2 4.40E-2 4.59E-2 4.59E-2 4.59E-2 4.59E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.428000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 1.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F T 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.572000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -19156,12 +28328,15 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.428 + mPW91 Exchange Functional 0.572 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -19173,7 +28348,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19188,7 +28363,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19197,18 +28372,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.42800000 Hartree-Fock Exchange - 1.00000000 MPW1K (BJ Lynch, PL Fast, M Harris, DG Truhlar, J.Phys.Chem. A 104, 4811 (2000) doi:10.1021/jp000497z) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -19217,103 +28386,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.6 + Time prior to 1st pass: 4.6 - Time after variat. SCF: 15.0 - Time prior to 1st pass: 15.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9604543532 -1.96D+00 1.83D-01 2.16D-01 15.0 + d= 0,ls=0.0,diis 1 -1.9604543532 -1.96D+00 1.83D-01 2.16D-01 4.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9931165297 -3.27D-02 1.10D-02 1.15D-03 15.1 + d= 0,ls=0.0,diis 2 -1.9931165297 -3.27D-02 1.10D-02 1.15D-03 4.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9932764264 -1.60D-04 1.59D-04 8.46D-08 15.1 + d= 0,ls=0.0,diis 3 -1.9932764263 -1.60D-04 1.59D-04 8.46D-08 4.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9932764428 -1.65D-08 3.26D-06 1.31D-10 15.2 + d= 0,ls=0.0,diis 4 -1.9932764428 -1.65D-08 3.26D-06 1.31D-10 4.6 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.993276442817 + Total DFT energy = -1.993276442807 One electron energy = -2.421665519166 - Coulomb energy = 1.326501064865 - Exchange-Corr. energy = -0.898111988516 + Coulomb energy = 1.326501064879 + Exchange-Corr. energy = -0.898111988520 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999209498 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.278152D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.507816 1 He s 2 0.390887 1 He s - + Vector 2 Occ=1.000000D+00 E= 8.775427D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.484363 1 He s 3 -0.932616 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.644191D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.284861 1 He s 2 -1.562825 1 He s 4 -0.971072 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.645324D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.967366 1 He s 1 -1.563933 1 He s 3 -1.196376 1 He s 4 0.391345 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -19327,22 +28500,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.66E-4 1.67E-4 1.68E-4 4.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.53E-2 1.53E-2 1.54E-2 1.54E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.30E-2 2.37E-2 2.40E-2 2.40E-2 2.40E-2 2.40E-2 6.01E-3 0.0 0.0 0.0 +dft:xcrho 28 34 40 0.0 7.50E-4 2.00E-3 1.06E-3 1.11E-3 1.16E-3 2.89E-5 0.0 0.0 0.0 +dft:tabcd 28 34 40 0.0 1.25E-3 2.00E-3 1.76E-3 1.81E-3 1.87E-3 4.67E-5 0.0 0.0 0.0 +dft:ebf 28 34 40 2.00E-3 2.25E-3 3.00E-3 2.07E-3 2.11E-3 2.16E-3 5.40E-5 0.0 0.0 0.0 +dft:excf 28 34 40 1.40E-2 1.47E-2 1.60E-2 1.27E-2 1.30E-2 1.33E-2 3.32E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.99E-4 1.99E-4 2.01E-4 2.23E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.88E-5 2.93E-5 2.98E-5 7.45E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.21E-4 6.21E-4 6.22E-4 7.77E-5 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.00E-3 3.00E-3 2.35E-3 2.35E-3 2.35E-3 5.87E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.30E-2 2.37E-2 2.40E-2 2.45E-2 2.45E-2 2.45E-2 6.12E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 9.99E-4 1.00E-3 1.00E-3 1.21E-3 1.25E-3 1.26E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 2.78E-3 2.80E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.40E-2 4.62E-2 4.80E-2 4.78E-2 4.78E-2 4.78E-2 4.78E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.80E-2 5.17E-2 5.50E-2 5.49E-2 5.49E-2 5.49E-2 5.49E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 4.76D-05s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.310000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.690000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F T 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -19360,12 +28636,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + MPW1B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.310 + mPW91 Exchange Functional 0.690 + B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -19377,7 +28655,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19392,7 +28670,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19401,18 +28679,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.31000000 Hartree-Fock Exchange - 1.00000000 MPW1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -19421,103 +28693,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.7 + Time prior to 1st pass: 4.7 - Time after variat. SCF: 15.2 - Time prior to 1st pass: 15.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9588869602 -1.96D+00 1.70D-01 2.13D-01 15.3 + d= 0,ls=0.0,diis 1 -1.9588869602 -1.96D+00 1.70D-01 2.13D-01 4.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9890005955 -3.01D-02 6.21D-03 2.30D-04 15.3 + d= 0,ls=0.0,diis 2 -1.9890005955 -3.01D-02 6.21D-03 2.30D-04 4.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9890270145 -2.64D-05 7.16D-05 2.62D-08 15.4 + d= 0,ls=0.0,diis 3 -1.9890270145 -2.64D-05 7.16D-05 2.62D-08 4.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9890270186 -4.10D-09 1.20D-06 1.28D-11 15.4 + d= 0,ls=0.0,diis 4 -1.9890270186 -4.10D-09 1.20D-06 1.28D-11 4.7 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.989027018623 + Total DFT energy = -1.989027018612 One electron energy = -2.419494804651 - Coulomb energy = 1.321762885214 - Exchange-Corr. energy = -0.891295099186 + Coulomb energy = 1.321762885227 + Exchange-Corr. energy = -0.891295099188 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999201300 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.205544D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.510685 1 He s 2 0.386819 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.033729D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.492050 1 He s 3 -0.952001 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.581275D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.275262 1 He s 2 -1.561193 1 He s 4 -0.959162 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.626585D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.970061 1 He s 1 -1.563598 1 He s 3 -1.198178 1 He s 4 0.391411 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -19531,22 +28807,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.69E-4 1.70E-4 1.71E-4 4.27E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.60E-2 1.75E-2 1.90E-2 1.98E-2 1.98E-2 1.98E-2 4.94E-3 0.0 0.0 0.0 +dft:xcrho 24 34 40 9.99E-4 2.00E-3 3.00E-3 2.07E-3 2.12E-3 2.18E-3 5.46E-5 0.0 0.0 0.0 +dft:tabcd 24 34 40 0.0 1.00E-3 2.00E-3 2.03E-3 2.10E-3 2.16E-3 5.40E-5 0.0 0.0 0.0 +dft:ebf 24 34 40 2.00E-3 2.50E-3 3.00E-3 2.07E-3 2.12E-3 2.19E-3 5.46E-5 0.0 0.0 0.0 +dft:excf 24 34 40 7.00E-3 7.50E-3 9.00E-3 7.21E-3 7.44E-3 7.72E-3 1.93E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 2.00E-4 2.01E-4 2.01E-4 2.24E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.84E-5 2.98E-5 3.12E-5 7.81E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 1.25E-3 2.00E-3 6.34E-4 6.36E-4 6.37E-4 7.97E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 2.25E-3 3.00E-3 2.36E-3 2.36E-3 2.36E-3 5.91E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.60E-2 1.75E-2 1.90E-2 2.02E-2 2.02E-2 2.02E-2 5.05E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 1.25E-3 2.00E-3 1.21E-3 1.26E-3 1.28E-3 2.09E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.77E-3 2.78E-3 2.79E-3 2.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.70E-2 3.95E-2 4.10E-2 4.34E-2 4.34E-2 4.34E-2 4.34E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.20E-2 4.47E-2 4.70E-2 5.03E-2 5.03E-2 5.03E-2 5.03E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 7.14D-05s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.440000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.560000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F T 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -19564,12 +28943,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + MPWB1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.440 + mPW91 Exchange Functional 0.560 + B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -19581,7 +28962,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19596,7 +28977,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19605,18 +28986,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.44000000 Hartree-Fock Exchange - 1.00000000 MPWB1K (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -19625,103 +29000,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.7 + Time prior to 1st pass: 4.7 - Time after variat. SCF: 15.4 - Time prior to 1st pass: 15.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9584650411 -1.96D+00 1.65D-01 2.11D-01 15.5 + d= 0,ls=0.0,diis 1 -1.9584650411 -1.96D+00 1.65D-01 2.11D-01 4.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9887402596 -3.03D-02 1.15D-02 8.36D-04 15.5 + d= 0,ls=0.0,diis 2 -1.9887402596 -3.03D-02 1.15D-02 8.36D-04 4.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9888535831 -1.13D-04 1.56D-04 8.65D-08 15.5 + d= 0,ls=0.0,diis 3 -1.9888535831 -1.13D-04 1.56D-04 8.65D-08 4.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9888535973 -1.42D-08 2.42D-06 4.93D-11 15.6 + d= 0,ls=0.0,diis 4 -1.9888535973 -1.42D-08 2.42D-06 4.93D-11 4.7 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.988853597304 + Total DFT energy = -1.988853597294 One electron energy = -2.419558103336 - Coulomb energy = 1.322207871971 - Exchange-Corr. energy = -0.891503365938 + Coulomb energy = 1.322207871984 + Exchange-Corr. energy = -0.891503365942 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999201400 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.269933D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.514916 1 He s 2 0.389630 1 He s - + Vector 2 Occ=1.000000D+00 E= 8.572862D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.492647 1 He s 3 -0.947847 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.626680D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.277904 1 He s 2 -1.564397 1 He s 4 -0.959812 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.640013D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.967045 1 He s 1 -1.563839 1 He s 3 -1.194637 1 He s 4 0.390174 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -19735,22 +29114,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.68E-4 1.70E-4 1.71E-4 4.28E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.70E-2 1.90E-2 2.00E-2 2.05E-2 2.05E-2 2.05E-2 5.12E-3 0.0 0.0 0.0 +dft:xcrho 28 34 36 9.99E-4 1.50E-3 2.00E-3 2.07E-3 2.11E-3 2.20E-3 6.11E-5 0.0 0.0 0.0 +dft:tabcd 28 34 36 9.99E-4 1.75E-3 2.00E-3 2.04E-3 2.10E-3 2.16E-3 5.99E-5 0.0 0.0 0.0 +dft:ebf 28 34 36 1.00E-3 2.50E-3 4.00E-3 2.08E-3 2.12E-3 2.19E-3 6.09E-5 0.0 0.0 0.0 +dft:excf 28 34 36 6.00E-3 8.25E-3 1.00E-2 7.20E-3 7.45E-3 7.69E-3 2.14E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.97E-4 1.99E-4 2.01E-4 2.23E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.81E-5 2.97E-5 3.10E-5 7.75E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 7.49E-4 1.00E-3 6.28E-4 6.30E-4 6.32E-4 7.90E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.75E-3 2.00E-3 2.35E-3 2.35E-3 2.36E-3 5.89E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.70E-2 1.97E-2 2.10E-2 2.09E-2 2.09E-2 2.09E-2 5.23E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 7.49E-4 1.00E-3 1.21E-3 1.25E-3 1.26E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 2.98E-3 3.00E-3 3.02E-3 3.02E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.80E-2 4.07E-2 4.40E-2 4.44E-2 4.44E-2 4.44E-2 4.44E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.30E-2 4.67E-2 5.00E-2 5.16E-2 5.16E-2 5.16E-2 5.16E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.43D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.051510 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F T F 0.000000 1.431690 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 T T F F F 1.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -19768,12 +29250,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Slater Exchange Functional 1.052 local + OPTX Exchange Functional 1.432 non-local + OPTC Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -19785,7 +29268,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19800,7 +29283,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19809,18 +29292,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) - 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -19829,103 +29306,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.8 + Time prior to 1st pass: 4.8 - Time after variat. SCF: 15.6 - Time prior to 1st pass: 15.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9485928248 -1.95D+00 1.92D-01 2.19D-01 15.7 + d= 0,ls=0.0,diis 1 -1.9485928160 -1.95D+00 1.92D-01 2.19D-01 4.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9816973783 -3.31D-02 5.19D-03 1.56D-04 15.8 + d= 0,ls=0.0,diis 2 -1.9816973703 -3.31D-02 5.19D-03 1.56D-04 4.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9817160845 -1.87D-05 6.46D-05 2.05D-07 15.9 + d= 0,ls=0.0,diis 3 -1.9817160844 -1.87D-05 6.46D-05 2.05D-07 4.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9817161020 -1.75D-08 1.50D-06 9.66D-11 15.9 + d= 0,ls=0.0,diis 4 -1.9817161019 -1.75D-08 1.50D-06 9.66D-11 4.8 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.981716101961 - One electron energy = -2.420670398505 - Coulomb energy = 1.326346969713 - Exchange-Corr. energy = -0.887392673169 + Total DFT energy = -1.981716101947 + One electron energy = -2.420670398491 + Coulomb energy = 1.326346969664 + Exchange-Corr. energy = -0.887392673120 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999205405 - Total iterative time = 0.4s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.049698D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.479059 1 He s 2 0.394390 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.532310D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.485003 1 He s 3 -0.952454 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.538140D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.276946 1 He s 2 -1.551905 1 He s 4 -0.963590 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.607530D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.975190 1 He s 1 -1.563507 1 He s 3 -1.207645 1 He s 4 0.395185 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -19939,22 +29420,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.69E-4 1.69E-4 1.69E-4 4.22E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.80E-2 2.92E-2 3.00E-2 3.02E-2 3.02E-2 3.02E-2 7.54E-3 0.0 0.0 0.0 +dft:xcrho 28 34 40 0.0 1.25E-3 2.00E-3 1.07E-3 1.12E-3 1.17E-3 2.93E-5 0.0 0.0 0.0 +dft:tabcd 28 34 40 2.00E-3 3.00E-3 4.00E-3 1.79E-3 1.83E-3 1.89E-3 4.73E-5 0.0 0.0 0.0 +dft:ebf 28 34 40 0.0 2.00E-3 4.00E-3 2.08E-3 2.11E-3 2.18E-3 5.46E-5 0.0 0.0 0.0 +dft:excf 28 34 40 1.30E-2 1.70E-2 2.00E-2 1.72E-2 1.76E-2 1.81E-2 4.53E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 2.00E-4 2.01E-4 2.02E-4 2.25E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.03E-5 3.05E-5 3.12E-5 7.81E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.18E-4 6.19E-4 6.21E-4 7.76E-5 0.0 0.0 0.0 +dft:diis 4 4 4 0.0 5.00E-4 1.00E-3 2.34E-3 2.34E-3 2.34E-3 5.86E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.90E-2 3.02E-2 3.10E-2 3.06E-2 3.06E-2 3.06E-2 7.66E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.50E-3 2.00E-3 1.21E-3 1.25E-3 1.26E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.00E-3 3.00E-3 2.79E-3 2.81E-3 2.82E-3 2.82E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.00E-2 5.15E-2 5.20E-2 5.39E-2 5.39E-2 5.39E-2 5.39E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.70E-2 5.75E-2 5.80E-2 6.12E-2 6.12E-2 6.12E-2 6.12E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s - Task times cpu: 0.4s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F T 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -19972,12 +29556,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -19989,7 +29575,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20004,7 +29590,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20013,17 +29599,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBE (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -20032,103 +29613,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.8 + Time prior to 1st pass: 4.8 - Time after variat. SCF: 16.0 - Time prior to 1st pass: 16.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9545258425 -1.95D+00 2.00D-01 2.18D-01 16.0 + d= 0,ls=0.0,diis 1 -1.9545258363 -1.95D+00 2.00D-01 2.18D-01 4.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9860371465 -3.15D-02 9.10D-03 4.88D-04 16.0 + d= 0,ls=0.0,diis 2 -1.9860371409 -3.15D-02 9.10D-03 4.88D-04 4.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9861109105 -7.38D-05 3.29D-05 5.86D-08 16.1 + d= 0,ls=0.0,diis 3 -1.9861109105 -7.38D-05 3.28D-05 5.86D-08 4.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9861109161 -5.60D-09 1.40D-07 5.59D-13 16.1 + d= 0,ls=0.0,diis 4 -1.9861109161 -5.60D-09 1.40D-07 5.59D-13 4.9 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.986110916104 - One electron energy = -2.421480449898 - Coulomb energy = 1.324460772263 - Exchange-Corr. energy = -0.889091238469 + Total DFT energy = -1.986110916089 + One electron energy = -2.421480449896 + Coulomb energy = 1.324460772254 + Exchange-Corr. energy = -0.889091238448 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999209323 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.061748D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.492180 1 He s 2 0.379487 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.497527D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.481293 1 He s 3 -0.948068 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.495760D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.276133 1 He s 2 -1.553313 1 He s 4 -0.969252 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.602723D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976696 1 He s 1 -1.563168 1 He s 3 -1.207352 1 He s 4 0.395222 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -20142,22 +29727,126 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.66E-4 1.67E-4 1.69E-4 4.23E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.50E-2 1.57E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.10E-2 2.12E-2 2.20E-2 2.26E-2 2.26E-2 2.26E-2 5.65E-3 0.0 0.0 0.0 +dft:xcrho 32 34 36 0.0 0.0 0.0 1.06E-3 1.11E-3 1.14E-3 3.18E-5 0.0 0.0 0.0 +dft:tabcd 32 34 36 1.00E-3 2.00E-3 3.00E-3 1.76E-3 1.81E-3 1.89E-3 5.25E-5 0.0 0.0 0.0 +dft:ebf 32 34 36 1.00E-3 2.50E-3 4.00E-3 2.07E-3 2.11E-3 2.18E-3 6.06E-5 0.0 0.0 0.0 +dft:excf 32 34 36 9.00E-3 1.05E-2 1.20E-2 1.01E-2 1.03E-2 1.06E-2 2.96E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 2.01E-4 2.01E-4 2.02E-4 2.25E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.88E-5 2.97E-5 3.00E-5 7.51E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 1.00E-3 1.00E-3 1.00E-3 6.37E-4 6.39E-4 6.42E-4 8.02E-5 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.00E-3 3.00E-3 2.38E-3 2.38E-3 2.38E-3 5.96E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.20E-2 2.22E-2 2.30E-2 2.31E-2 2.31E-2 2.31E-2 5.76E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.00E-3 1.00E-3 1.21E-3 1.25E-3 1.27E-3 2.09E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.25E-3 3.00E-3 2.77E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.40E-2 4.50E-2 4.60E-2 4.71E-2 4.71E-2 4.71E-2 4.71E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.80E-2 5.10E-2 5.30E-2 5.49E-2 5.49E-2 5.49E-2 5.49E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F T T F 0.000000 1.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -20175,12 +29864,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + RevPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -20192,7 +29882,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20207,7 +29897,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20216,17 +29906,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 revPBE (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -20235,103 +29920,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.9 + Time prior to 1st pass: 4.9 - Time after variat. SCF: 16.1 - Time prior to 1st pass: 16.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9640452435 -1.96D+00 1.98D-01 2.25D-01 16.2 + d= 0,ls=0.0,diis 1 -1.9640452358 -1.96D+00 1.98D-01 2.25D-01 4.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9966067413 -3.26D-02 8.13D-03 3.74D-04 16.2 + d= 0,ls=0.0,diis 2 -1.9966067343 -3.26D-02 8.13D-03 3.74D-04 4.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9966620895 -5.53D-05 2.52D-05 4.15D-08 16.3 + d= 0,ls=0.0,diis 3 -1.9966620895 -5.54D-05 2.52D-05 4.15D-08 4.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9966620949 -5.40D-09 8.26D-07 1.19D-11 16.3 + d= 0,ls=0.0,diis 4 -1.9966620949 -5.40D-09 8.26D-07 1.19D-11 4.9 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.996662094897 - One electron energy = -2.421258200358 - Coulomb energy = 1.325731038752 - Exchange-Corr. energy = -0.901134933290 + Total DFT energy = -1.996662094882 + One electron energy = -2.421258200360 + Coulomb energy = 1.325731038745 + Exchange-Corr. energy = -0.901134933267 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999208125 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.062723D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.487622 1 He s 2 0.384519 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.464987D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.482482 1 He s 3 -0.948947 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.503702D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.276250 1 He s 2 -1.551484 1 He s 4 -0.967419 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.602065D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.977280 1 He s 1 -1.563146 1 He s 3 -1.208290 1 He s 4 0.395470 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -20345,22 +30034,126 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.68E-4 1.69E-4 1.70E-4 4.24E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.50E-2 1.57E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.00E-2 2.05E-2 2.10E-2 2.16E-2 2.16E-2 2.16E-2 5.39E-3 0.0 0.0 0.0 +dft:xcrho 28 34 40 0.0 5.00E-4 1.00E-3 1.08E-3 1.12E-3 1.15E-3 2.88E-5 0.0 0.0 0.0 +dft:tabcd 28 34 40 1.00E-3 2.25E-3 4.00E-3 1.76E-3 1.82E-3 1.88E-3 4.69E-5 0.0 0.0 0.0 +dft:ebf 28 34 40 0.0 1.00E-3 3.00E-3 2.08E-3 2.11E-3 2.16E-3 5.40E-5 0.0 0.0 0.0 +dft:excf 28 34 40 9.00E-3 1.12E-2 1.40E-2 9.94E-3 1.02E-2 1.05E-2 2.63E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.98E-4 1.99E-4 2.00E-4 2.22E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.84E-5 2.96E-5 3.12E-5 7.81E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 7.50E-4 1.00E-3 6.31E-4 6.32E-4 6.33E-4 7.91E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 3.50E-3 4.00E-3 2.42E-3 2.42E-3 2.42E-3 6.05E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.00E-2 2.12E-2 2.20E-2 2.20E-2 2.20E-2 2.20E-2 5.50E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 1.50E-3 2.00E-3 1.23E-3 1.27E-3 1.29E-3 2.12E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.50E-3 3.00E-3 2.77E-3 2.79E-3 2.79E-3 2.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.10E-2 4.37E-2 4.50E-2 4.61E-2 4.61E-2 4.61E-2 4.61E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.80E-2 4.97E-2 5.20E-2 5.36E-2 5.36E-2 5.36E-2 5.36E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 7.14D-05s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F T T F 0.000000 1.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -20378,12 +30171,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + RPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -20395,7 +30189,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20410,7 +30204,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20419,17 +30213,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 RPBE (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -20438,103 +30227,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 4.9 + Time prior to 1st pass: 4.9 - Time after variat. SCF: 16.3 - Time prior to 1st pass: 16.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9656903328 -1.97D+00 1.98D-01 2.27D-01 16.4 + d= 0,ls=0.0,diis 1 -1.9656903266 -1.97D+00 1.98D-01 2.27D-01 4.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9986579946 -3.30D-02 7.87D-03 3.55D-04 16.4 + d= 0,ls=0.0,diis 2 -1.9986579890 -3.30D-02 7.87D-03 3.55D-04 5.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9987101052 -5.21D-05 2.61D-05 4.34D-08 16.5 + d= 0,ls=0.0,diis 3 -1.9987101052 -5.21D-05 2.61D-05 4.34D-08 5.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9987101109 -5.71D-09 8.53D-07 1.23D-11 16.5 + d= 0,ls=0.0,diis 4 -1.9987101109 -5.71D-09 8.53D-07 1.23D-11 5.0 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.998710110898 - One electron energy = -2.421249595978 - Coulomb energy = 1.326232205015 - Exchange-Corr. energy = -0.903692719934 + Total DFT energy = -1.998710110883 + One electron energy = -2.421249595980 + Coulomb energy = 1.326232205013 + Exchange-Corr. energy = -0.903692719916 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999208073 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.063323D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.486550 1 He s 2 0.385779 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.462005D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.482563 1 He s 3 -0.948552 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.504975D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.276522 1 He s 2 -1.550963 1 He s 4 -0.967315 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.601814D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.977457 1 He s 1 -1.563133 1 He s 3 -1.208519 1 He s 4 0.395538 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -20548,22 +30341,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.65E-4 1.66E-4 1.67E-4 4.18E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.10E-2 2.10E-2 2.10E-2 2.17E-2 2.17E-2 2.17E-2 5.42E-3 0.0 0.0 0.0 +dft:xcrho 32 34 36 0.0 2.50E-4 9.99E-4 1.06E-3 1.11E-3 1.15E-3 3.19E-5 0.0 0.0 0.0 +dft:tabcd 32 34 36 0.0 2.75E-3 5.00E-3 1.76E-3 1.81E-3 1.87E-3 5.20E-5 0.0 0.0 0.0 +dft:ebf 32 34 36 0.0 1.00E-3 2.00E-3 2.06E-3 2.11E-3 2.17E-3 6.02E-5 0.0 0.0 0.0 +dft:excf 32 34 36 1.10E-2 1.20E-2 1.40E-2 1.03E-2 1.06E-2 1.09E-2 3.02E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.95E-4 1.98E-4 2.00E-4 2.22E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.98E-5 3.00E-5 3.00E-5 7.51E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 2.50E-4 1.00E-3 6.26E-4 6.27E-4 6.27E-4 7.84E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 3.00E-3 4.00E-3 2.36E-3 2.36E-3 2.36E-3 5.89E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.10E-2 2.10E-2 2.10E-2 2.21E-2 2.21E-2 2.21E-2 5.53E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 2.00E-3 2.25E-3 3.00E-3 1.22E-3 1.26E-3 1.27E-3 2.09E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 1.75E-3 3.00E-3 2.78E-3 2.80E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.10E-2 4.22E-2 4.40E-2 4.53E-2 4.53E-2 4.53E-2 4.53E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.70E-2 4.80E-2 5.00E-2 5.27E-2 5.27E-2 5.27E-2 5.27E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F T 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 T T F F F 1.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -20581,12 +30477,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PBEOP Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + OP_PBE96 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -20598,7 +30495,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20613,7 +30510,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20622,17 +30519,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBEOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 111, 5656 (1999) doi:10.1063/1.479954) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -20641,103 +30533,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.0 + Time prior to 1st pass: 5.0 - Time after variat. SCF: 16.5 - Time prior to 1st pass: 16.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9380301427 -1.94D+00 2.02D-01 2.24D-01 16.5 + d= 0,ls=0.0,diis 1 -1.9380301365 -1.94D+00 2.02D-01 2.24D-01 5.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9696803327 -3.17D-02 1.01D-02 6.83D-04 16.6 + d= 0,ls=0.0,diis 2 -1.9696803272 -3.17D-02 1.01D-02 6.83D-04 5.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9697802906 -1.00D-04 4.31D-05 6.58D-08 16.6 + d= 0,ls=0.0,diis 3 -1.9697802906 -1.00D-04 4.31D-05 6.58D-08 5.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9697802961 -5.48D-09 3.20D-07 9.80D-13 16.6 + d= 0,ls=0.0,diis 4 -1.9697802961 -5.48D-09 3.20D-07 9.81D-13 5.0 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.969780296125 - One electron energy = -2.421631622865 - Coulomb energy = 1.324604677315 - Exchange-Corr. energy = -0.872753350575 + Total DFT energy = -1.969780296110 + One electron energy = -2.421631622866 + Coulomb energy = 1.324604677297 + Exchange-Corr. energy = -0.872753350541 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999210419 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.052251D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.495409 1 He s 2 0.376535 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.641425D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.480389 1 He s 3 -0.945992 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.499315D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.275984 1 He s 2 -1.552593 1 He s 4 -0.970748 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.601502D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.977769 1 He s 1 -1.563007 1 He s 3 -1.207940 1 He s 4 0.395436 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -20751,22 +30647,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.66E-4 1.67E-4 1.69E-4 4.22E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.10E-2 1.25E-2 1.30E-2 1.36E-2 1.36E-2 1.36E-2 3.40E-3 0.0 0.0 0.0 +dft:xcrho 28 34 36 0.0 5.00E-4 2.00E-3 1.08E-3 1.11E-3 1.16E-3 3.22E-5 0.0 0.0 0.0 +dft:tabcd 28 34 36 2.00E-3 2.00E-3 2.00E-3 1.43E-3 1.48E-3 1.52E-3 4.23E-5 0.0 0.0 0.0 +dft:ebf 28 34 36 0.0 7.50E-4 1.00E-3 2.01E-3 2.11E-3 2.18E-3 6.05E-5 0.0 0.0 0.0 +dft:excf 28 34 36 4.00E-3 4.50E-3 5.00E-3 3.08E-3 3.13E-3 3.19E-3 8.87E-5 0.0 0.0 0.0 +dft:diag 9 9 9 1.00E-3 1.00E-3 1.00E-3 2.03E-4 2.03E-4 2.05E-4 2.28E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.91E-5 2.96E-5 3.10E-5 7.75E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 9.99E-4 9.99E-4 1.00E-3 6.25E-4 6.26E-4 6.28E-4 7.85E-5 0.0 0.0 0.0 +dft:diis 4 4 4 4.00E-3 4.00E-3 4.00E-3 2.36E-3 2.36E-3 2.36E-3 5.91E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.10E-2 1.25E-2 1.30E-2 1.41E-2 1.41E-2 1.41E-2 3.51E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 2.00E-3 2.00E-3 2.00E-3 1.22E-3 1.26E-3 1.28E-3 2.10E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 1.75E-3 3.00E-3 2.77E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.20E-2 3.45E-2 3.60E-2 3.73E-2 3.73E-2 3.73E-2 3.73E-2 0.0 0.0 0.0 +dft:total 1 1 1 3.70E-2 4.02E-2 4.30E-2 4.46E-2 4.46E-2 4.46E-2 4.46E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F T 0.000000 0.000000 + 26 F F T T F 0.000000 0.720000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 T T F F F 1.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -20784,12 +30783,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PW6B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + PW6B95 GGA Exchange Functional 0.720 + PW6B95 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -20801,7 +30802,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20816,7 +30817,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20825,18 +30826,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 PW6B95 (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -20845,103 +30840,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.0 + Time prior to 1st pass: 5.0 - Time after variat. SCF: 16.6 - Time prior to 1st pass: 16.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9687844450 -1.97D+00 1.73D-01 2.22D-01 16.7 + d= 0,ls=0.0,diis 1 -1.9687844450 -1.97D+00 1.73D-01 2.22D-01 5.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9997599641 -3.10D-02 4.76D-03 1.48D-04 16.7 + d= 0,ls=0.0,diis 2 -1.9997599641 -3.10D-02 4.76D-03 1.48D-04 5.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9997740852 -1.41D-05 5.44D-05 1.50D-08 16.8 + d= 0,ls=0.0,diis 3 -1.9997740852 -1.41D-05 5.44D-05 1.50D-08 5.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9997740877 -2.41D-09 8.11D-07 5.68D-12 16.8 + d= 0,ls=0.0,diis 4 -1.9997740876 -2.41D-09 8.11D-07 5.68D-12 5.1 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.999774087654 + Total DFT energy = -1.999774087642 One electron energy = -2.419723794974 - Coulomb energy = 1.322913017224 - Exchange-Corr. energy = -0.902963309904 + Coulomb energy = 1.322913017238 + Exchange-Corr. energy = -0.902963309905 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999202317 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.198796D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.509854 1 He s 2 0.386580 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.051769D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.491046 1 He s 3 -0.949868 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.561690D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.275504 1 He s 2 -1.559041 1 He s 4 -0.960416 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.620933D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.971757 1 He s 1 -1.563419 1 He s 3 -1.199764 1 He s 4 0.391971 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -20955,22 +30954,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.68E-4 1.68E-4 1.68E-4 4.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.52E-2 1.52E-2 1.52E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.90E-2 1.92E-2 2.00E-2 2.00E-2 2.00E-2 2.00E-2 5.00E-3 0.0 0.0 0.0 +dft:xcrho 28 34 36 0.0 1.50E-3 4.00E-3 2.06E-3 2.11E-3 2.17E-3 6.04E-5 0.0 0.0 0.0 +dft:tabcd 28 34 36 0.0 1.50E-3 4.00E-3 2.03E-3 2.09E-3 2.16E-3 6.01E-5 0.0 0.0 0.0 +dft:ebf 28 34 36 1.00E-3 2.25E-3 4.00E-3 2.07E-3 2.13E-3 2.20E-3 6.11E-5 0.0 0.0 0.0 +dft:excf 28 34 36 7.00E-3 8.25E-3 1.00E-2 6.88E-3 7.12E-3 7.33E-3 2.04E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.97E-4 1.98E-4 1.99E-4 2.21E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.86E-5 2.92E-5 3.08E-5 7.69E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 7.50E-4 1.00E-3 6.24E-4 6.25E-4 6.28E-4 7.84E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.75E-3 2.00E-3 2.35E-3 2.35E-3 2.35E-3 5.87E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.90E-2 1.92E-2 2.00E-2 2.04E-2 2.04E-2 2.04E-2 5.11E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.75E-3 2.00E-3 1.22E-3 1.25E-3 1.27E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.25E-3 3.00E-3 2.78E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.80E-2 4.00E-2 4.20E-2 4.36E-2 4.37E-2 4.37E-2 4.37E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.30E-2 4.55E-2 4.80E-2 5.10E-2 5.10E-2 5.10E-2 5.10E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.460000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F T 0.000000 0.000000 + 27 F F T T F 0.000000 0.540000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 T T F F F 1.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -20988,12 +31090,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PWB6K Method XC Functional + Hartree-Fock (Exact) Exchange 0.460 + PWB6K GGA Exchange Functional 0.540 + PWB6K Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -21005,7 +31109,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21020,7 +31124,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -21029,18 +31133,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.46000000 Hartree-Fock Exchange - 1.00000000 PWB6K (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -21049,103 +31147,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.1 + Time prior to 1st pass: 5.1 - Time after variat. SCF: 16.8 - Time prior to 1st pass: 16.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9640652737 -1.96D+00 1.66D-01 2.18D-01 16.9 + d= 0,ls=0.0,diis 1 -1.9640652737 -1.96D+00 1.66D-01 2.18D-01 5.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9950716817 -3.10D-02 1.23D-02 9.48D-04 16.9 + d= 0,ls=0.0,diis 2 -1.9950716817 -3.10D-02 1.23D-02 9.48D-04 5.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9951993919 -1.28D-04 1.90D-04 1.17D-07 17.0 + d= 0,ls=0.0,diis 3 -1.9951993919 -1.28D-04 1.90D-04 1.17D-07 5.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9951994120 -2.00D-08 3.48D-06 8.83D-11 17.0 + d= 0,ls=0.0,diis 4 -1.9951994120 -2.00D-08 3.48D-06 8.83D-11 5.1 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.995199411968 + Total DFT energy = -1.995199411958 One electron energy = -2.419701766872 - Coulomb energy = 1.323154294568 - Exchange-Corr. energy = -0.898651939665 + Coulomb energy = 1.323154294582 + Exchange-Corr. energy = -0.898651939669 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999201989 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.285726D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.515450 1 He s 2 0.390487 1 He s - + Vector 2 Occ=1.000000D+00 E= 8.172176D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.492264 1 He s 3 -0.945370 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.628919D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.278737 1 He s 2 -1.563708 1 He s 4 -0.960656 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.640681D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.967422 1 He s 1 -1.563779 1 He s 3 -1.194780 1 He s 4 0.390210 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -21159,22 +31261,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.66E-4 1.68E-4 1.70E-4 4.24E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.80E-2 1.92E-2 2.00E-2 1.98E-2 1.98E-2 1.98E-2 4.96E-3 0.0 0.0 0.0 +dft:xcrho 28 34 40 9.99E-4 2.25E-3 4.00E-3 2.08E-3 2.11E-3 2.21E-3 5.52E-5 0.0 0.0 0.0 +dft:tabcd 28 34 40 1.00E-3 2.00E-3 3.00E-3 2.04E-3 2.10E-3 2.18E-3 5.45E-5 0.0 0.0 0.0 +dft:ebf 28 34 40 2.00E-3 2.50E-3 3.00E-3 2.08E-3 2.13E-3 2.22E-3 5.55E-5 0.0 0.0 0.0 +dft:excf 28 34 40 5.00E-3 7.50E-3 1.00E-2 6.89E-3 7.20E-3 7.65E-3 1.91E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.98E-4 1.99E-4 1.99E-4 2.21E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.79E-5 2.88E-5 2.98E-5 7.45E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.22E-4 6.24E-4 6.26E-4 7.82E-5 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.00E-3 3.00E-3 2.44E-3 2.44E-3 2.44E-3 6.10E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.80E-2 1.92E-2 2.00E-2 2.03E-2 2.03E-2 2.03E-2 5.07E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.00E-3 1.00E-3 1.21E-3 1.25E-3 1.26E-3 2.06E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.00E-3 3.00E-3 2.77E-3 2.79E-3 2.79E-3 2.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.80E-2 4.10E-2 4.30E-2 4.36E-2 4.36E-2 4.36E-2 4.36E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.30E-2 4.67E-2 5.00E-2 5.06E-2 5.06E-2 5.06E-2 5.06E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.614413 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F T 0.000000 0.000000 + 32 F F T T F 0.000000 0.385587 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 T T F F F 1.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -21192,12 +31397,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + dlDF Method XC Functional + Hartree-Fock (Exact) Exchange 0.614 + dlDF Exchange Functional 0.386 + dlDF Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -21209,7 +31416,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21224,7 +31431,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -21233,18 +31440,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.61441290 Hartree-Fock Exchange - 1.00000000 DLDF (K Pernal, R Podeszwa, K Patkowski, K Szalewicz, Phys.Rev.Lett. 103, 263201 (2009) doi:10.1103/PhysRevLett.103.263201) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -21253,105 +31454,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.1 + Time prior to 1st pass: 5.1 - Time after variat. SCF: 17.0 - Time prior to 1st pass: 17.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9912602915 -1.99D+00 1.69D-01 2.63D-01 17.1 + d= 0,ls=0.0,diis 1 -1.9912602804 -1.99D+00 1.69D-01 2.63D-01 5.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -2.0262821013 -3.50D-02 1.40D-02 1.94D-03 17.1 + d= 0,ls=0.0,diis 2 -2.0262820913 -3.50D-02 1.40D-02 1.94D-03 5.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -2.0265459348 -2.64D-04 4.35D-04 4.39D-06 17.1 + d= 0,ls=0.0,diis 3 -2.0265459348 -2.64D-04 4.35D-04 4.39D-06 5.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -2.0265462319 -2.97D-07 1.03D-05 4.62D-09 17.2 + d= 0,ls=0.0,diis 4 -2.0265462318 -2.97D-07 1.03D-05 4.62D-09 5.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -2.0265462321 -2.07D-10 1.05D-07 4.96D-12 17.2 + d= 0,ls=0.0,diis 5 -2.0265462321 -2.07D-10 1.05D-07 4.96D-12 5.2 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.026546232061 - One electron energy = -2.419856698576 - Coulomb energy = 1.328263848228 - Exchange-Corr. energy = -0.934953381713 + Total DFT energy = -2.026546232052 + One electron energy = -2.419856698575 + Coulomb energy = 1.328263848241 + Exchange-Corr. energy = -0.934953381718 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999203905 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.348094D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.513353 1 He s 2 0.393531 1 He s - + Vector 2 Occ=1.000000D+00 E= 5.828304D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.490812 1 He s 3 -0.937970 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.685368D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.278842 1 He s 2 -1.553883 1 He s 4 -0.962682 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.580050D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.974625 1 He s 1 -1.563004 1 He s 3 -1.201297 1 He s 4 0.392075 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -21365,22 +31570,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.09E-4 2.11E-4 2.13E-4 4.27E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 2.00E-2 2.10E-2 2.20E-2 2.24E-2 2.24E-2 2.24E-2 4.48E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 1.00E-3 2.25E-3 3.00E-3 2.58E-3 2.64E-3 2.75E-3 5.49E-5 0.0 0.0 0.0 +dft:tabcd 35 42 50 1.00E-3 2.25E-3 3.00E-3 2.54E-3 2.62E-3 2.72E-3 5.45E-5 0.0 0.0 0.0 +dft:ebf 35 42 50 1.00E-3 2.50E-3 3.00E-3 2.60E-3 2.65E-3 2.75E-3 5.50E-5 0.0 0.0 0.0 +dft:excf 35 42 50 7.00E-3 7.75E-3 1.00E-2 7.08E-3 7.36E-3 7.82E-3 1.56E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 2.46E-4 2.47E-4 2.49E-4 2.26E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.77E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 7.72E-4 7.73E-4 7.75E-4 7.75E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 2.88E-3 2.88E-3 2.88E-3 5.77E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 2.10E-2 2.20E-2 2.30E-2 2.29E-2 2.29E-2 2.29E-2 4.59E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 0.0 0.0 1.50E-3 1.55E-3 1.56E-3 2.06E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 2.25E-3 3.00E-3 2.78E-3 2.80E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.20E-2 4.40E-2 4.60E-2 4.73E-2 4.73E-2 4.73E-2 4.73E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.80E-2 4.95E-2 5.20E-2 5.43E-2 5.43E-2 5.43E-2 5.43E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F T 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 T T F F F 1.000000 0.000000 + 25 F F F T F 0.000000 1.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -21398,12 +31706,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- + Filatov Thiel 1997 Method XC Functional Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Filatov Thiel 1997 Method X Functional 1.000 non-local + Filatov Thiel 1997 Method C Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -21415,7 +31725,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21430,7 +31740,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -21439,17 +31749,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 FT97 (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -21458,105 +31763,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.2 + Time prior to 1st pass: 5.2 - Time after variat. SCF: 17.2 - Time prior to 1st pass: 17.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9546893884 -1.95D+00 1.94D-01 2.37D-01 17.3 + d= 0,ls=0.0,diis 1 -1.9546890985 -1.95D+00 1.94D-01 2.37D-01 5.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9877225405 -3.30D-02 8.53D-03 7.99D-04 17.3 + d= 0,ls=0.0,diis 2 -1.9877222734 -3.30D-02 8.53D-03 7.99D-04 5.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9878353067 -1.13D-04 3.00D-04 1.08D-06 17.4 + d= 0,ls=0.0,diis 3 -1.9878353067 -1.13D-04 2.99D-04 1.08D-06 5.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9878354240 -1.17D-07 5.25D-05 1.76D-08 17.4 + d= 0,ls=0.0,diis 4 -1.9878354240 -1.17D-07 5.25D-05 1.76D-08 5.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9878354266 -2.55D-09 9.93D-07 3.74D-12 17.4 + d= 0,ls=0.0,diis 5 -1.9878354265 -2.55D-09 9.94D-07 3.75D-12 5.2 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.987835426562 - One electron energy = -2.420655746176 - Coulomb energy = 1.325378676406 - Exchange-Corr. energy = -0.892558356793 + Total DFT energy = -1.987835426548 + One electron energy = -2.420655745969 + Coulomb energy = 1.325378676344 + Exchange-Corr. energy = -0.892558356923 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999205708 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.047901D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.484370 1 He s 2 0.386569 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.519735D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.484604 1 He s 3 -0.954148 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.522883D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.274294 1 He s 2 -1.550207 1 He s 4 -0.963845 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.602499D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.978063 1 He s 1 -1.563080 1 He s 3 -1.209186 1 He s 4 0.395646 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -21570,22 +31879,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.12E-4 2.13E-4 2.16E-4 4.32E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 2.10E-2 2.22E-2 2.30E-2 2.32E-2 2.32E-2 2.32E-2 4.64E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 0.0 1.25E-3 2.00E-3 1.34E-3 1.38E-3 1.44E-3 2.88E-5 0.0 0.0 0.0 +dft:tabcd 35 42 50 0.0 1.00E-3 2.00E-3 2.17E-3 2.21E-3 2.34E-3 4.68E-5 0.0 0.0 0.0 +dft:ebf 35 42 50 2.00E-3 2.00E-3 2.00E-3 2.59E-3 2.62E-3 2.73E-3 5.46E-5 0.0 0.0 0.0 +dft:excf 35 42 50 1.00E-2 1.12E-2 1.30E-2 9.59E-3 9.84E-3 1.04E-2 2.07E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.45E-4 2.46E-4 2.46E-4 2.24E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.46E-5 3.62E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 7.70E-4 7.71E-4 7.73E-4 7.73E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.50E-3 3.00E-3 2.87E-3 2.87E-3 2.88E-3 5.75E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 2.10E-2 2.22E-2 2.30E-2 2.37E-2 2.37E-2 2.37E-2 4.75E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.50E-3 2.00E-3 1.50E-3 1.55E-3 1.57E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.00E-3 3.00E-3 2.79E-3 2.81E-3 2.81E-3 2.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.30E-2 4.45E-2 4.60E-2 4.81E-2 4.81E-2 4.81E-2 4.81E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.90E-2 5.10E-2 5.40E-2 5.64E-2 5.64E-2 5.64E-2 5.64E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F T T F 0.000000 1.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F T 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 T T F F F 1.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -21603,12 +32015,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH Method XC Functional + HCTH Exchange Functional 1.000 + HCTH Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -21620,7 +32033,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21635,7 +32048,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -21644,17 +32057,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -21663,103 +32071,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.2 + Time prior to 1st pass: 5.2 - Time after variat. SCF: 17.4 - Time prior to 1st pass: 17.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9644917044 -1.96D+00 1.89D-01 2.10D-01 17.5 + d= 0,ls=0.0,diis 1 -1.9644916904 -1.96D+00 1.89D-01 2.10D-01 5.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9970790656 -3.26D-02 4.42D-03 1.53D-04 17.6 + d= 0,ls=0.0,diis 2 -1.9970790530 -3.26D-02 4.42D-03 1.53D-04 5.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9970955023 -1.64D-05 5.05D-05 2.85D-07 17.6 + d= 0,ls=0.0,diis 3 -1.9970955022 -1.64D-05 5.05D-05 2.85D-07 5.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9970955196 -1.73D-08 4.83D-07 9.17D-11 17.7 + d= 0,ls=0.0,diis 4 -1.9970955196 -1.73D-08 4.83D-07 9.17D-11 5.3 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.997095519591 - One electron energy = -2.420298943015 - Coulomb energy = 1.325519354081 - Exchange-Corr. energy = -0.902315930657 + Total DFT energy = -1.997095519577 + One electron energy = -2.420298942981 + Coulomb energy = 1.325519353994 + Exchange-Corr. energy = -0.902315930589 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999203980 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.059896D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.476800 1 He s 2 0.397832 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.410755D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.486332 1 He s 3 -0.954944 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.537887D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.276968 1 He s 2 -1.553688 1 He s 4 -0.961678 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.610664D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.973174 1 He s 1 -1.563798 1 He s 3 -1.206530 1 He s 4 0.394797 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -21773,22 +32185,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.68E-4 1.69E-4 1.69E-4 4.23E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.52E-2 1.52E-2 1.52E-2 0.0 0.0 0.0 +dft: xc 4 4 4 3.70E-2 3.82E-2 3.90E-2 3.94E-2 3.94E-2 3.94E-2 9.86E-3 0.0 0.0 0.0 +dft:xcrho 24 34 44 0.0 2.50E-4 1.00E-3 1.08E-3 1.11E-3 1.15E-3 2.62E-5 0.0 0.0 0.0 +dft:tabcd 24 34 44 1.00E-3 2.00E-3 4.00E-3 1.44E-3 1.48E-3 1.52E-3 3.44E-5 0.0 0.0 0.0 +dft:ebf 24 34 44 2.00E-3 4.50E-3 6.00E-3 2.07E-3 2.13E-3 2.19E-3 4.98E-5 0.0 0.0 0.0 +dft:excf 24 34 44 2.50E-2 2.67E-2 2.80E-2 2.74E-2 2.82E-2 2.90E-2 6.59E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.99E-4 2.00E-4 2.01E-4 2.23E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.88E-5 2.95E-5 3.00E-5 7.51E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 2.00E-3 2.00E-3 2.00E-3 6.32E-4 6.34E-4 6.36E-4 7.95E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 2.34E-3 2.34E-3 2.34E-3 5.86E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 3.70E-2 3.82E-2 3.90E-2 3.99E-2 3.99E-2 3.99E-2 9.97E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 0.0 0.0 1.23E-3 1.26E-3 1.28E-3 2.10E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 2.79E-3 2.80E-3 2.81E-3 2.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.90E-2 6.07E-2 6.20E-2 6.31E-2 6.31E-2 6.31E-2 6.31E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.20E-2 6.62E-2 6.90E-2 7.09E-2 7.09E-2 7.09E-2 7.09E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F T 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F T T F 0.000000 1.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 T T F F F 1.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -21806,12 +32321,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.000 + HCTH120 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -21823,7 +32339,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21838,7 +32354,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -21847,17 +32363,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH120 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -21866,103 +32377,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.3 + Time prior to 1st pass: 5.3 - Time after variat. SCF: 17.7 - Time prior to 1st pass: 17.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9675488215 -1.97D+00 1.88D-01 2.11D-01 17.8 + d= 0,ls=0.0,diis 1 -1.9675488112 -1.97D+00 1.88D-01 2.11D-01 5.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -2.0003167286 -3.28D-02 3.93D-03 1.57D-04 17.8 + d= 0,ls=0.0,diis 2 -2.0003167192 -3.28D-02 3.93D-03 1.57D-04 5.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -2.0003320513 -1.53D-05 4.16D-05 2.19D-07 17.9 + d= 0,ls=0.0,diis 3 -2.0003320513 -1.53D-05 4.16D-05 2.19D-07 5.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -2.0003320610 -9.65D-09 5.39D-07 8.76D-11 17.9 + d= 0,ls=0.0,diis 4 -2.0003320609 -9.65D-09 5.39D-07 8.76D-11 5.4 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.000332060963 - One electron energy = -2.420087509728 - Coulomb energy = 1.325578714858 - Exchange-Corr. energy = -0.905823266094 + Total DFT energy = -2.000332060949 + One electron energy = -2.420087509702 + Coulomb energy = 1.325578714807 + Exchange-Corr. energy = -0.905823266054 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999203266 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.061308D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.475235 1 He s 2 0.399632 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.381424D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.487005 1 He s 3 -0.956048 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.540859D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.276786 1 He s 2 -1.553513 1 He s 4 -0.960636 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.611008D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.973001 1 He s 1 -1.563841 1 He s 3 -1.206617 1 He s 4 0.394799 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -21976,22 +32491,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.74E-4 1.76E-4 1.77E-4 4.43E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 3.80E-2 3.85E-2 3.90E-2 3.96E-2 3.96E-2 3.96E-2 9.91E-3 0.0 0.0 0.0 +dft:xcrho 24 34 40 0.0 2.50E-4 9.99E-4 1.08E-3 1.11E-3 1.13E-3 2.83E-5 0.0 0.0 0.0 +dft:tabcd 24 34 40 1.00E-3 2.50E-3 4.00E-3 1.44E-3 1.47E-3 1.51E-3 3.77E-5 0.0 0.0 0.0 +dft:ebf 24 34 40 1.00E-3 1.75E-3 2.00E-3 2.05E-3 2.11E-3 2.20E-3 5.50E-5 0.0 0.0 0.0 +dft:excf 24 34 40 2.60E-2 2.75E-2 2.90E-2 2.77E-2 2.82E-2 2.93E-2 7.32E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.96E-4 1.99E-4 2.01E-4 2.23E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.81E-5 2.91E-5 3.10E-5 7.75E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.18E-4 6.18E-4 6.19E-4 7.74E-5 0.0 0.0 0.0 +dft:diis 4 4 4 9.99E-4 1.25E-3 2.00E-3 2.35E-3 2.35E-3 2.35E-3 5.87E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 3.90E-2 3.95E-2 4.00E-2 4.01E-2 4.01E-2 4.01E-2 1.00E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 2.00E-3 2.25E-3 3.00E-3 1.22E-3 1.26E-3 1.28E-3 2.10E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 2.00E-3 3.00E-3 2.79E-3 2.81E-3 2.82E-3 2.82E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.80E-2 5.97E-2 6.10E-2 6.33E-2 6.33E-2 6.33E-2 6.33E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.20E-2 6.55E-2 6.70E-2 7.08E-2 7.08E-2 7.08E-2 7.08E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F T 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F T T F 0.000000 1.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 T T F F F 1.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -22009,12 +32627,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.000 + HCTH147 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -22026,7 +32645,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -22041,7 +32660,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -22050,17 +32669,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH147 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -22069,103 +32683,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.4 + Time prior to 1st pass: 5.4 - Time after variat. SCF: 18.0 - Time prior to 1st pass: 18.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9688837017 -1.97D+00 1.88D-01 2.09D-01 18.0 + d= 0,ls=0.0,diis 1 -1.9688836894 -1.97D+00 1.88D-01 2.09D-01 5.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -2.0014209019 -3.25D-02 4.10D-03 1.56D-04 18.1 + d= 0,ls=0.0,diis 2 -2.0014208908 -3.25D-02 4.10D-03 1.56D-04 5.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -2.0014365037 -1.56D-05 2.99D-05 1.67D-07 18.1 + d= 0,ls=0.0,diis 3 -2.0014365037 -1.56D-05 2.98D-05 1.67D-07 5.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -2.0014365096 -5.95D-09 3.65D-07 8.15D-11 18.2 + d= 0,ls=0.0,diis 4 -2.0014365096 -5.95D-09 3.65D-07 8.14D-11 5.4 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.001436509640 - One electron energy = -2.420045846054 - Coulomb energy = 1.325220941571 - Exchange-Corr. energy = -0.906611605156 + Total DFT energy = -2.001436509626 + One electron energy = -2.420045846032 + Coulomb energy = 1.325220941528 + Exchange-Corr. energy = -0.906611605122 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999203069 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.061222D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.475643 1 He s 2 0.398947 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.370446D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.487152 1 He s 3 -0.956818 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.539322D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.276456 1 He s 2 -1.553795 1 He s 4 -0.960376 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.611135D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.972925 1 He s 1 -1.563842 1 He s 3 -1.206468 1 He s 4 0.394734 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -22179,22 +32797,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.68E-4 1.69E-4 1.71E-4 4.28E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.50E-2 1.57E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 0.0 0.0 0.0 +dft: xc 4 4 4 3.90E-2 4.02E-2 4.10E-2 3.94E-2 3.94E-2 3.94E-2 9.85E-3 0.0 0.0 0.0 +dft:xcrho 24 34 44 0.0 7.50E-4 2.00E-3 1.08E-3 1.11E-3 1.15E-3 2.61E-5 0.0 0.0 0.0 +dft:tabcd 24 34 44 0.0 1.00E-3 2.00E-3 1.44E-3 1.47E-3 1.52E-3 3.45E-5 0.0 0.0 0.0 +dft:ebf 24 34 44 1.00E-3 1.75E-3 3.00E-3 2.04E-3 2.11E-3 2.16E-3 4.92E-5 0.0 0.0 0.0 +dft:excf 24 34 44 2.70E-2 3.00E-2 3.10E-2 2.75E-2 2.82E-2 2.90E-2 6.60E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.98E-4 1.99E-4 2.00E-4 2.22E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.88E-5 2.97E-5 3.19E-5 7.99E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.18E-4 6.19E-4 6.21E-4 7.76E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.75E-3 2.00E-3 2.36E-3 2.36E-3 2.36E-3 5.90E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 3.90E-2 4.02E-2 4.10E-2 3.99E-2 3.99E-2 3.99E-2 9.96E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.75E-3 2.00E-3 1.21E-3 1.25E-3 1.27E-3 2.09E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 2.25E-3 3.00E-3 2.78E-3 2.80E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.10E-2 6.20E-2 6.30E-2 6.38E-2 6.38E-2 6.38E-2 6.38E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.60E-2 6.80E-2 6.90E-2 7.12E-2 7.12E-2 7.12E-2 7.12E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F T 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F T T F 0.000000 1.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 T T F F F 1.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -22212,12 +32933,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.000 + HCTH407 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -22229,7 +32951,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -22244,7 +32966,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -22253,17 +32975,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH407 (AD Boese, NC Handy, J.Chem.Phys. 114, 5497 (2001) doi:10.1063/1.1347371) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -22272,105 +32989,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.5 + Time prior to 1st pass: 5.5 - Time after variat. SCF: 18.2 - Time prior to 1st pass: 18.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9736324990 -1.97D+00 1.82D-01 2.06D-01 18.3 + d= 0,ls=0.0,diis 1 -1.9736324842 -1.97D+00 1.82D-01 2.06D-01 5.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -2.0053408186 -3.17D-02 4.85D-03 2.87D-04 18.3 + d= 0,ls=0.0,diis 2 -2.0053408051 -3.17D-02 4.85D-03 2.87D-04 5.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -2.0053662672 -2.54D-05 3.53D-04 7.53D-07 18.4 + d= 0,ls=0.0,diis 3 -2.0053662672 -2.55D-05 3.53D-04 7.53D-07 5.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -2.0053663296 -6.24D-08 2.08D-05 1.70D-09 18.5 + d= 0,ls=0.0,diis 4 -2.0053663296 -6.24D-08 2.08D-05 1.70D-09 5.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -2.0053663298 -2.54D-10 1.07D-07 9.93D-14 18.5 + d= 0,ls=0.0,diis 5 -2.0053663298 -2.54D-10 1.07D-07 9.93D-14 5.5 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.005366329845 - One electron energy = -2.419334218430 - Coulomb energy = 1.324054232309 - Exchange-Corr. energy = -0.910086343724 + Total DFT energy = -2.005366329831 + One electron energy = -2.419334218427 + Coulomb energy = 1.324054232316 + Exchange-Corr. energy = -0.910086343720 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999200435 - Total iterative time = 0.3s - + Total iterative time = 0.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.061974D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.474851 1 He s 2 0.399386 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.293070D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.489584 1 He s 3 -0.962731 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.544693D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.273356 1 He s 2 -1.552440 1 He s 4 -0.956373 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.610464D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.974099 1 He s 1 -1.563755 1 He s 3 -1.207921 1 He s 4 0.395117 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -22384,22 +33105,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.16E-4 2.16E-4 2.17E-4 4.34E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.52E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 4.40E-2 4.67E-2 4.90E-2 4.96E-2 4.96E-2 4.96E-2 9.92E-3 0.0 0.0 0.0 +dft:xcrho 30 42 55 0.0 5.00E-4 1.00E-3 1.34E-3 1.39E-3 1.44E-3 2.62E-5 0.0 0.0 0.0 +dft:tabcd 30 42 55 1.00E-3 1.25E-3 2.00E-3 1.79E-3 1.83E-3 1.89E-3 3.44E-5 0.0 0.0 0.0 +dft:ebf 30 42 55 1.00E-3 2.00E-3 3.00E-3 2.56E-3 2.63E-3 2.71E-3 4.93E-5 0.0 0.0 0.0 +dft:excf 30 42 55 3.40E-2 3.52E-2 3.70E-2 3.48E-2 3.54E-2 3.64E-2 6.61E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 2.48E-4 2.49E-4 2.50E-4 2.28E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 5.00E-4 1.00E-3 4.39E-5 4.46E-5 4.58E-5 9.16E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.25E-3 3.00E-3 7.88E-4 7.90E-4 7.92E-4 7.92E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.25E-3 4.00E-3 2.88E-3 2.88E-3 2.88E-3 5.77E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 4.60E-2 4.82E-2 5.00E-2 5.02E-2 5.02E-2 5.02E-2 1.00E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 7.50E-4 1.00E-3 1.50E-3 1.55E-3 1.57E-3 2.06E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.00E-3 2.00E-3 2.78E-3 2.80E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.60E-2 6.92E-2 7.30E-2 7.45E-2 7.45E-2 7.45E-2 7.45E-2 0.0 0.0 0.0 +dft:total 1 1 1 7.20E-2 7.42E-2 7.90E-2 8.12E-2 8.12E-2 8.12E-2 8.12E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F T 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F T T F 0.000000 1.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 T T F F F 1.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -22417,12 +33241,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.000 + HCTH407+ Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -22434,7 +33259,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -22449,7 +33274,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -22458,17 +33283,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH407P (AD Boese, A Chandra, JML Martin, D Marx, J.Chem.Phys. 119, 5965 (2003) doi:10.1063/1.1599338) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -22477,103 +33297,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.5 + Time prior to 1st pass: 5.5 - Time after variat. SCF: 18.5 - Time prior to 1st pass: 18.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9709078198 -1.97D+00 1.84D-01 2.12D-01 18.6 + d= 0,ls=0.0,diis 1 -1.9709078067 -1.97D+00 1.84D-01 2.12D-01 5.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -2.0033776138 -3.25D-02 4.60D-03 2.40D-04 18.7 + d= 0,ls=0.0,diis 2 -2.0033776019 -3.25D-02 4.60D-03 2.40D-04 5.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -2.0033982610 -2.06D-05 1.41D-04 7.27D-07 18.7 + d= 0,ls=0.0,diis 3 -2.0033982610 -2.07D-05 1.41D-04 7.27D-07 5.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -2.0033983025 -4.15D-08 5.38D-06 1.57D-10 18.8 + d= 0,ls=0.0,diis 4 -2.0033983025 -4.15D-08 5.38D-06 1.57D-10 5.6 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.003398302514 - One electron energy = -2.419514439027 - Coulomb energy = 1.324870670619 - Exchange-Corr. energy = -0.908754534105 + Total DFT energy = -2.003398302499 + One electron energy = -2.419514438949 + Coulomb energy = 1.324870670473 + Exchange-Corr. energy = -0.908754534023 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999201176 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.059323D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.474217 1 He s 2 0.400716 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.352455D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.488978 1 He s 3 -0.960405 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.548436D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.274573 1 He s 2 -1.552374 1 He s 4 -0.957464 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.610607D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.973839 1 He s 1 -1.563787 1 He s 3 -1.207731 1 He s 4 0.395087 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -22587,22 +33411,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 9.99E-4 1.00E-3 1.00E-3 1.75E-4 1.75E-4 1.76E-4 4.40E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 3.80E-2 3.87E-2 3.90E-2 3.97E-2 3.97E-2 3.97E-2 9.93E-3 0.0 0.0 0.0 +dft:xcrho 24 34 44 0.0 1.25E-3 2.00E-3 1.07E-3 1.12E-3 1.16E-3 2.63E-5 0.0 0.0 0.0 +dft:tabcd 24 34 44 1.00E-3 1.75E-3 3.00E-3 1.45E-3 1.47E-3 1.53E-3 3.47E-5 0.0 0.0 0.0 +dft:ebf 24 34 44 0.0 7.50E-4 2.00E-3 2.04E-3 2.11E-3 2.17E-3 4.92E-5 0.0 0.0 0.0 +dft:excf 24 34 44 2.70E-2 2.80E-2 3.00E-2 2.74E-2 2.81E-2 2.90E-2 6.60E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.96E-4 1.98E-4 2.00E-4 2.22E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.88E-5 2.96E-5 3.10E-5 7.75E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 1.00E-3 1.00E-3 1.00E-3 6.28E-4 6.28E-4 6.28E-4 7.85E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 2.35E-3 2.35E-3 2.35E-3 5.89E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 3.90E-2 3.97E-2 4.00E-2 4.02E-2 4.02E-2 4.02E-2 1.00E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.00E-3 1.00E-3 1.21E-3 1.25E-3 1.27E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.77E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.90E-2 6.10E-2 6.30E-2 6.34E-2 6.34E-2 6.34E-2 6.34E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.30E-2 6.67E-2 7.00E-2 7.07E-2 7.07E-2 7.07E-2 7.07E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F T 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F T T F 0.000000 1.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 T T F F F 1.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -22620,12 +33547,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.000 + HCTHP1/4 Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -22637,7 +33565,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -22652,7 +33580,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -22661,17 +33589,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTHP14 (G Menconi, PJ Wilson, DJ Tozer, J.Chem.Phys. 114, 3958 (2001) doi:10.1063/1.1342776) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -22680,103 +33603,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.6 + Time prior to 1st pass: 5.6 - Time after variat. SCF: 18.8 - Time prior to 1st pass: 18.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2.0151560553 -2.02D+00 1.96D-01 1.95D-01 18.9 + d= 0,ls=0.0,diis 1 -2.0151560456 -2.02D+00 1.96D-01 1.95D-01 5.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -2.0453331892 -3.02D-02 7.14D-03 2.21D-04 18.9 + d= 0,ls=0.0,diis 2 -2.0453331805 -3.02D-02 7.14D-03 2.21D-04 5.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -2.0453678511 -3.47D-05 2.88D-05 3.84D-08 19.0 + d= 0,ls=0.0,diis 3 -2.0453678511 -3.47D-05 2.88D-05 3.84D-08 5.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -2.0453678556 -4.51D-09 9.94D-07 3.96D-11 19.0 + d= 0,ls=0.0,diis 4 -2.0453678556 -4.51D-09 9.94D-07 3.96D-11 5.6 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.045367855630 - One electron energy = -2.421287338353 - Coulomb energy = 1.322764140108 - Exchange-Corr. energy = -0.946844657385 + Total DFT energy = -2.045367855616 + One electron energy = -2.421287338334 + Coulomb energy = 1.322764140091 + Exchange-Corr. energy = -0.946844657372 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999208013 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.100473D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.489634 1 He s 2 0.384225 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.105428D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.482477 1 He s 3 -0.950333 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.473279D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.277236 1 He s 2 -1.557916 1 He s 4 -0.967717 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.607327D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.972177 1 He s 1 -1.563791 1 He s 3 -1.204524 1 He s 4 0.394345 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -22790,22 +33717,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.64E-4 1.65E-4 1.66E-4 4.15E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 3.90E-2 3.95E-2 4.00E-2 3.97E-2 3.97E-2 3.97E-2 9.93E-3 0.0 0.0 0.0 +dft:xcrho 24 34 44 1.00E-3 1.25E-3 2.00E-3 1.09E-3 1.13E-3 1.16E-3 2.64E-5 0.0 0.0 0.0 +dft:tabcd 24 34 44 1.00E-3 1.25E-3 2.00E-3 1.44E-3 1.47E-3 1.51E-3 3.44E-5 0.0 0.0 0.0 +dft:ebf 24 34 44 0.0 7.50E-4 1.00E-3 2.03E-3 2.10E-3 2.16E-3 4.91E-5 0.0 0.0 0.0 +dft:excf 24 34 44 2.70E-2 2.85E-2 3.00E-2 2.75E-2 2.82E-2 2.90E-2 6.60E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.99E-4 2.01E-4 2.02E-4 2.24E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.91E-5 3.00E-5 3.03E-5 7.57E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 9.99E-4 1.00E-3 1.00E-3 6.24E-4 6.25E-4 6.26E-4 7.83E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 2.34E-3 2.34E-3 2.34E-3 5.86E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 3.90E-2 3.95E-2 4.00E-2 4.02E-2 4.02E-2 4.02E-2 1.00E-2 0.0 0.0 0.0 +dft:dgemm 61 61 61 9.99E-4 1.00E-3 1.00E-3 1.22E-3 1.26E-3 1.28E-3 2.09E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.00E-3 2.00E-3 2.77E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.90E-2 6.07E-2 6.20E-2 6.34E-2 6.34E-2 6.34E-2 6.34E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.30E-2 6.67E-2 6.90E-2 7.06E-2 7.06E-2 7.06E-2 7.06E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F T T F 0.000000 1.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 T T F F F 1.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -22823,12 +33853,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PKZB metaGGA Exchange Functional 1.000 + PKZB99 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -22840,7 +33870,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -22855,7 +33885,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -22864,17 +33894,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PKZB (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -22883,103 +33908,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.7 + Time prior to 1st pass: 5.7 - Time after variat. SCF: 19.1 - Time prior to 1st pass: 19.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9441459407 -1.94D+00 1.73D-01 2.20D-01 19.1 + d= 0,ls=0.0,diis 1 -1.9441459345 -1.94D+00 1.73D-01 2.20D-01 5.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9752570400 -3.11D-02 2.38D-03 1.93D-04 19.2 + d= 0,ls=0.0,diis 2 -1.9752570344 -3.11D-02 2.38D-03 1.93D-04 5.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9752675115 -1.05D-05 2.82D-05 1.35D-07 19.2 + d= 0,ls=0.0,diis 3 -1.9752675115 -1.05D-05 2.82D-05 1.35D-07 5.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9752675180 -6.53D-09 7.19D-07 8.99D-11 19.2 + d= 0,ls=0.0,diis 4 -1.9752675180 -6.53D-09 7.19D-07 8.99D-11 5.7 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.975267518001 - One electron energy = -2.418561525934 - Coulomb energy = 1.322642728196 - Exchange-Corr. energy = -0.879348720264 + Total DFT energy = -1.975267517987 + One electron energy = -2.418561525936 + Coulomb energy = 1.322642728195 + Exchange-Corr. energy = -0.879348720245 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999197876 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.042658D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.485831 1 He s 2 0.391978 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.545030D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.492870 1 He s 3 -0.967198 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.571233D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.268092 1 He s 2 -1.549402 1 He s 4 -0.952385 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.616510D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.978292 1 He s 1 -1.563110 1 He s 3 -1.209880 1 He s 4 0.395685 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -22993,22 +34022,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 5.00E-4 1.00E-3 1.72E-4 1.74E-4 1.75E-4 4.38E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.00E-2 2.05E-2 2.10E-2 2.12E-2 2.12E-2 2.12E-2 5.30E-3 0.0 0.0 0.0 +dft:xcrho 32 34 36 0.0 1.50E-3 3.00E-3 2.07E-3 2.11E-3 2.17E-3 6.03E-5 0.0 0.0 0.0 +dft:tabcd 32 34 36 0.0 2.00E-3 3.00E-3 2.03E-3 2.10E-3 2.14E-3 5.95E-5 0.0 0.0 0.0 +dft:ebf 32 34 36 0.0 1.75E-3 3.00E-3 2.08E-3 2.12E-3 2.19E-3 6.07E-5 0.0 0.0 0.0 +dft:excf 32 34 36 8.00E-3 1.00E-2 1.20E-2 8.42E-3 8.67E-3 8.85E-3 2.46E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 2.01E-4 2.02E-4 2.02E-4 2.25E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.91E-5 2.96E-5 3.12E-5 7.81E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.20E-4 6.21E-4 6.22E-4 7.78E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.00E-3 1.00E-3 2.34E-3 2.34E-3 2.34E-3 5.86E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.00E-2 2.10E-2 2.20E-2 2.17E-2 2.17E-2 2.17E-2 5.41E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 2.50E-4 1.00E-3 1.21E-3 1.25E-3 1.26E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.50E-3 3.00E-3 2.78E-3 2.80E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.10E-2 4.22E-2 4.40E-2 4.49E-2 4.49E-2 4.49E-2 4.49E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.50E-2 4.82E-2 5.10E-2 5.20E-2 5.20E-2 5.21E-2 5.21E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 1.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -23026,12 +34158,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + TPSS metaGGA Exchange Functional 1.000 + TPSS03 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -23043,7 +34175,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23058,7 +34190,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -23067,17 +34199,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 TPSS (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -23086,103 +34213,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.7 + Time prior to 1st pass: 5.7 - Time after variat. SCF: 19.3 - Time prior to 1st pass: 19.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9505937245 -1.95D+00 1.97D-01 2.15D-01 19.3 + d= 0,ls=0.0,diis 1 -1.9505937183 -1.95D+00 1.97D-01 2.15D-01 5.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9838278716 -3.32D-02 2.96D-03 8.03D-05 19.4 + d= 0,ls=0.0,diis 2 -1.9838278661 -3.32D-02 2.96D-03 8.03D-05 5.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9838377418 -9.87D-06 6.45D-05 7.02D-08 19.4 + d= 0,ls=0.0,diis 3 -1.9838377418 -9.88D-06 6.45D-05 7.02D-08 5.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9838377507 -8.91D-09 1.79D-06 5.11D-11 19.5 + d= 0,ls=0.0,diis 4 -1.9838377507 -8.91D-09 1.79D-06 5.11D-11 5.8 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.983837750748 - One electron energy = -2.421541303985 - Coulomb energy = 1.327113102470 - Exchange-Corr. energy = -0.889409549234 + Total DFT energy = -1.983837750734 + One electron energy = -2.421541303984 + Coulomb energy = 1.327113102463 + Exchange-Corr. energy = -0.889409549213 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999208915 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.087031D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.487982 1 He s 2 0.393158 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.549874D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.482724 1 He s 3 -0.941624 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.538806D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.281809 1 He s 2 -1.556555 1 He s 4 -0.969059 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.669117D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.971588 1 He s 1 -1.563785 1 He s 3 -1.203378 1 He s 4 0.394238 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -23196,22 +34327,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 2.00E-3 2.00E-3 2.00E-3 1.83E-4 1.84E-4 1.86E-4 4.64E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.90E-2 2.07E-2 2.20E-2 2.23E-2 2.23E-2 2.23E-2 5.58E-3 0.0 0.0 0.0 +dft:xcrho 24 34 40 2.00E-3 2.00E-3 2.00E-3 2.09E-3 2.12E-3 2.17E-3 5.43E-5 0.0 0.0 0.0 +dft:tabcd 24 34 40 1.00E-3 2.00E-3 3.00E-3 2.04E-3 2.10E-3 2.16E-3 5.40E-5 0.0 0.0 0.0 +dft:ebf 24 34 40 0.0 1.25E-3 3.00E-3 2.08E-3 2.12E-3 2.18E-3 5.46E-5 0.0 0.0 0.0 +dft:excf 24 34 40 9.00E-3 1.05E-2 1.20E-2 9.61E-3 9.94E-3 1.04E-2 2.59E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.99E-4 2.00E-4 2.00E-4 2.23E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.00E-5 3.03E-5 3.10E-5 7.75E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 5.00E-4 1.00E-3 6.26E-4 6.27E-4 6.28E-4 7.84E-5 0.0 0.0 0.0 +dft:diis 4 4 4 0.0 5.00E-4 1.00E-3 2.34E-3 2.34E-3 2.34E-3 5.85E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.10E-2 2.27E-2 2.40E-2 2.28E-2 2.28E-2 2.28E-2 5.69E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 5.00E-4 1.00E-3 1.20E-3 1.25E-3 1.26E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.75E-3 3.00E-3 2.79E-3 2.81E-3 2.82E-3 2.82E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.10E-2 4.35E-2 4.50E-2 4.61E-2 4.61E-2 4.61E-2 4.61E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.60E-2 4.90E-2 5.10E-2 5.29E-2 5.29E-2 5.29E-2 5.29E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 4.76D-05s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.100000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F T 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 0.900000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -23229,12 +34463,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + TPSS hybrid Method XC Functional + Hartree-Fock (Exact) Exchange 0.100 + TPSS metaGGA Exchange Functional 0.900 + TPSS03 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -23246,7 +34482,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23261,7 +34497,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -23270,18 +34506,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.10000000 Hartree-Fock Exchange - 1.00000000 TPSSH (VN Staveroverov, GE Scuseria, J Tao, JP Perdew, J.Chem.Phys. 119, 12129 (2003) doi:10.1063/1.1626543) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -23290,103 +34520,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.8 + Time prior to 1st pass: 5.8 - Time after variat. SCF: 19.5 - Time prior to 1st pass: 19.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9496000220 -1.95D+00 1.93D-01 2.15D-01 19.6 + d= 0,ls=0.0,diis 1 -1.9496000165 -1.95D+00 1.93D-01 2.15D-01 5.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9829026876 -3.33D-02 1.94D-03 2.36D-04 19.6 + d= 0,ls=0.0,diis 2 -1.9829026826 -3.33D-02 1.94D-03 2.36D-04 5.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9829296651 -2.70D-05 1.24D-04 6.08D-08 19.7 + d= 0,ls=0.0,diis 3 -1.9829296651 -2.70D-05 1.24D-04 6.08D-08 5.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9829296757 -1.06D-08 2.02D-06 7.85D-11 19.7 + d= 0,ls=0.0,diis 4 -1.9829296756 -1.06D-08 2.02D-06 7.85D-11 5.8 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.982929675656 - One electron energy = -2.421572959286 - Coulomb energy = 1.327251313785 - Exchange-Corr. energy = -0.888608030155 + Total DFT energy = -1.982929675642 + One electron energy = -2.421572959283 + Coulomb energy = 1.327251313769 + Exchange-Corr. energy = -0.888608030128 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999209067 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.133242D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.492582 1 He s 2 0.394063 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.417053D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.483282 1 He s 3 -0.938584 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.569961D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.283213 1 He s 2 -1.558476 1 He s 4 -0.969605 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.672685D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.969973 1 He s 1 -1.563891 1 He s 3 -1.201215 1 He s 4 0.393434 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -23400,22 +34634,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 7.50E-4 1.00E-3 1.72E-4 1.74E-4 1.76E-4 4.40E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.00E-2 2.07E-2 2.10E-2 2.23E-2 2.23E-2 2.23E-2 5.56E-3 0.0 0.0 0.0 +dft:xcrho 32 34 36 2.00E-3 2.75E-3 4.00E-3 2.07E-3 2.12E-3 2.18E-3 6.07E-5 0.0 0.0 0.0 +dft:tabcd 32 34 36 2.00E-3 2.00E-3 2.00E-3 2.05E-3 2.10E-3 2.14E-3 5.93E-5 0.0 0.0 0.0 +dft:ebf 32 34 36 0.0 7.50E-4 2.00E-3 2.08E-3 2.12E-3 2.17E-3 6.03E-5 0.0 0.0 0.0 +dft:excf 32 34 36 9.00E-3 1.05E-2 1.10E-2 9.60E-3 9.95E-3 1.02E-2 2.82E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.98E-4 1.99E-4 2.01E-4 2.23E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.72E-5 2.83E-5 2.98E-5 7.45E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 9.99E-4 1.00E-3 1.00E-3 6.25E-4 6.26E-4 6.26E-4 7.83E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 2.35E-3 2.35E-3 2.35E-3 5.87E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.10E-2 2.15E-2 2.20E-2 2.27E-2 2.27E-2 2.27E-2 5.68E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 2.00E-3 2.00E-3 2.00E-3 1.21E-3 1.26E-3 1.27E-3 2.09E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.75E-3 3.00E-3 2.79E-3 2.80E-3 2.81E-3 2.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.30E-2 4.37E-2 4.50E-2 4.60E-2 4.60E-2 4.60E-2 4.60E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.90E-2 5.00E-2 5.10E-2 5.36E-2 5.36E-2 5.36E-2 5.36E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F T F 0.000000 1.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -23433,12 +34770,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -23450,7 +34788,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23465,7 +34803,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -23474,17 +34812,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 KT1 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -23493,103 +34826,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.8 + Time prior to 1st pass: 5.8 - Time after variat. SCF: 19.8 - Time prior to 1st pass: 19.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9590392237 -1.96D+00 2.26D-01 3.24D-01 19.8 + d= 0,ls=0.0,diis 1 -1.9590392187 -1.96D+00 2.26D-01 3.24D-01 5.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -2.0025697119 -4.35D-02 1.03D-02 3.91D-04 19.8 + d= 0,ls=0.0,diis 2 -2.0025697075 -4.35D-02 1.03D-02 3.91D-04 5.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -2.0026379844 -6.83D-05 9.74D-05 3.56D-07 19.8 + d= 0,ls=0.0,diis 3 -2.0026379844 -6.83D-05 9.74D-05 3.56D-07 5.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -2.0026380112 -2.68D-08 9.13D-07 3.68D-11 19.9 + d= 0,ls=0.0,diis 4 -2.0026380112 -2.68D-08 9.13D-07 3.68D-11 5.9 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.002638011239 - One electron energy = -2.422535297123 - Coulomb energy = 1.340251204764 - Exchange-Corr. energy = -0.920353918880 + Total DFT energy = -2.002638011224 + One electron energy = -2.422535297118 + Coulomb energy = 1.340251204758 + Exchange-Corr. energy = -0.920353918864 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999219601 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.093110D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.482799 1 He s 2 0.390024 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.507983D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.472481 1 He s 3 -0.917266 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.452832D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.287391 1 He s 2 -1.538403 1 He s 4 -0.983079 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.584370D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.985785 1 He s 1 -1.561902 1 He s 3 -1.213642 1 He s 4 0.397450 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -23603,22 +34940,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.69E-4 1.70E-4 1.71E-4 4.28E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.42E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.20E-2 1.37E-2 1.50E-2 1.46E-2 1.46E-2 1.46E-2 3.66E-3 0.0 0.0 0.0 +dft:xcrho 32 34 36 0.0 1.00E-3 2.00E-3 1.07E-3 1.12E-3 1.16E-3 3.22E-5 0.0 0.0 0.0 +dft:tabcd 32 34 36 1.00E-3 1.50E-3 2.00E-3 1.77E-3 1.82E-3 1.89E-3 5.24E-5 0.0 0.0 0.0 +dft:ebf 32 34 36 1.00E-3 2.75E-3 5.00E-3 2.06E-3 2.12E-3 2.16E-3 6.01E-5 0.0 0.0 0.0 +dft:excf 32 34 36 3.00E-3 3.50E-3 4.00E-3 3.66E-3 3.77E-3 3.87E-3 1.08E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.96E-4 1.97E-4 1.98E-4 2.20E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.91E-5 2.99E-5 3.12E-5 7.81E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 1.00E-3 1.00E-3 1.00E-3 6.22E-4 6.24E-4 6.25E-4 7.81E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 2.34E-3 2.34E-3 2.34E-3 5.85E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.20E-2 1.37E-2 1.50E-2 1.51E-2 1.51E-2 1.51E-2 3.77E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.00E-3 1.00E-3 1.21E-3 1.25E-3 1.27E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 1.75E-3 3.00E-3 2.77E-3 2.79E-3 2.79E-3 2.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.30E-2 3.47E-2 3.70E-2 3.83E-2 3.83E-2 3.83E-2 3.83E-2 0.0 0.0 0.0 +dft:total 1 1 1 3.60E-2 4.10E-2 4.40E-2 4.60E-2 4.60E-2 4.60E-2 4.60E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.071730 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 0.576727 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F T T 0.000000 1.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -23636,12 +35076,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + KT2 Method XC Functional + Slater Exchange Functional 1.072 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 0.577 local + Grid Information ---------------- Grid used for XC integration: medium @@ -23653,7 +35095,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23668,7 +35110,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -23677,17 +35119,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 KT2 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -23696,103 +35133,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.9 + Time prior to 1st pass: 5.9 - Time after variat. SCF: 19.9 - Time prior to 1st pass: 19.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9898512093 -1.99D+00 2.35D-01 3.55D-01 19.9 + d= 0,ls=0.0,diis 1 -1.9898512048 -1.99D+00 2.35D-01 3.55D-01 5.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -2.0379051970 -4.81D-02 9.96D-03 3.33D-04 20.0 + d= 0,ls=0.0,diis 2 -2.0379051930 -4.81D-02 9.96D-03 3.33D-04 5.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -2.0379638432 -5.86D-05 9.78D-05 4.22D-07 20.0 + d= 0,ls=0.0,diis 3 -2.0379638432 -5.87D-05 9.78D-05 4.22D-07 5.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -2.0379638745 -3.13D-08 1.04D-06 4.86D-11 20.0 + d= 0,ls=0.0,diis 4 -2.0379638745 -3.13D-08 1.04D-06 4.86D-11 5.9 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.037963874514 - One electron energy = -2.422599815316 - Coulomb energy = 1.345724739902 - Exchange-Corr. energy = -0.961088799100 + Total DFT energy = -2.037963874499 + One electron energy = -2.422599815313 + Coulomb energy = 1.345724739897 + Exchange-Corr. energy = -0.961088799083 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999223120 - Total iterative time = 0.1s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.128824D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.480338 1 He s 2 0.396897 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.394583D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.469841 1 He s 3 -0.904709 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.427080D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.291741 1 He s 2 -1.533729 1 He s 4 -0.987748 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.578658D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.987913 1 He s 1 -1.561669 1 He s 3 -1.215834 1 He s 4 0.398263 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -23806,22 +35247,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.65E-4 1.66E-4 1.68E-4 4.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.30E-2 1.35E-2 1.40E-2 1.48E-2 1.48E-2 1.48E-2 3.69E-3 0.0 0.0 0.0 +dft:xcrho 28 34 40 0.0 1.00E-3 2.00E-3 1.08E-3 1.11E-3 1.17E-3 2.92E-5 0.0 0.0 0.0 +dft:tabcd 28 34 40 0.0 7.50E-4 1.00E-3 1.76E-3 1.82E-3 1.91E-3 4.78E-5 0.0 0.0 0.0 +dft:ebf 28 34 40 0.0 1.50E-3 3.00E-3 2.03E-3 2.12E-3 2.23E-3 5.57E-5 0.0 0.0 0.0 +dft:excf 28 34 40 4.00E-3 5.00E-3 7.00E-3 3.59E-3 3.74E-3 4.02E-3 1.00E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 2.00E-4 2.00E-4 2.00E-4 2.22E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.03E-5 3.15E-5 3.34E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 1.00E-3 1.25E-3 2.00E-3 6.33E-4 6.34E-4 6.35E-4 7.94E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.25E-3 3.00E-3 2.35E-3 2.35E-3 2.35E-3 5.87E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.30E-2 1.35E-2 1.40E-2 1.52E-2 1.52E-2 1.52E-2 3.80E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.00E-3 1.00E-3 1.21E-3 1.25E-3 1.27E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.50E-3 2.00E-3 2.77E-3 2.79E-3 2.79E-3 2.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.20E-2 3.47E-2 3.60E-2 3.85E-2 3.85E-2 3.85E-2 3.85E-2 0.0 0.0 0.0 +dft:total 1 1 1 3.80E-2 4.07E-2 4.30E-2 4.58E-2 4.58E-2 4.58E-2 4.58E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F T T F 0.000000 0.720000 + 29 F F F F T 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 T T F F F 1.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -23839,12 +35383,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + M05 metaGGA Exchange Functional 0.720 + M05 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -23856,7 +35402,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23871,7 +35417,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -23880,18 +35426,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 M05 (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -23900,105 +35440,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 5.9 + Time prior to 1st pass: 5.9 - Time after variat. SCF: 20.0 - Time prior to 1st pass: 20.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9536798324 -1.95D+00 1.64D-01 2.47D-01 20.1 + d= 0,ls=0.0,diis 1 -1.9536798320 -1.95D+00 1.64D-01 2.47D-01 5.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9843234860 -3.06D-02 9.91D-03 3.44D-03 20.1 + d= 0,ls=0.0,diis 2 -1.9843234856 -3.06D-02 9.91D-03 3.44D-03 5.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9844623349 -1.39D-04 1.92D-03 7.83D-05 20.1 + d= 0,ls=0.0,diis 3 -1.9844623349 -1.39D-04 1.92D-03 7.83D-05 5.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9844661243 -3.79D-06 2.13D-05 1.32D-08 20.2 + d= 0,ls=0.0,diis 4 -1.9844661243 -3.79D-06 2.13D-05 1.32D-08 5.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9844661249 -5.87D-10 1.32D-07 5.30D-13 20.2 + d= 0,ls=0.0,diis 5 -1.9844661248 -5.87D-10 1.32D-07 5.30D-13 5.9 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.984466124854 - One electron energy = -2.419294381293 - Coulomb energy = 1.322471351772 - Exchange-Corr. energy = -0.887643095333 + Total DFT energy = -1.984466124842 + One electron energy = -2.419294381292 + Coulomb energy = 1.322471351784 + Exchange-Corr. energy = -0.887643095335 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999201192 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.163317D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.509160 1 He s 2 0.384158 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.172475D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.491867 1 He s 3 -0.953811 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.591929D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.270261 1 He s 2 -1.552394 1 He s 4 -0.957552 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.614553D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.977517 1 He s 1 -1.562950 1 He s 3 -1.206843 1 He s 4 0.394948 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -24012,22 +35556,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.09E-4 2.10E-4 2.13E-4 4.26E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.50E-2 1.55E-2 1.60E-2 1.61E-2 1.61E-2 1.61E-2 1.61E-2 0.0 0.0 0.0 +dft: xc 5 5 5 2.10E-2 2.15E-2 2.20E-2 2.29E-2 2.29E-2 2.30E-2 4.59E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 1.00E-3 2.25E-3 4.00E-3 2.58E-3 2.63E-3 2.76E-3 5.52E-5 0.0 0.0 0.0 +dft:tabcd 35 42 50 2.00E-3 2.50E-3 3.00E-3 2.54E-3 2.63E-3 2.72E-3 5.45E-5 0.0 0.0 0.0 +dft:ebf 35 42 50 1.00E-3 1.75E-3 2.00E-3 2.59E-3 2.65E-3 2.76E-3 5.52E-5 0.0 0.0 0.0 +dft:excf 35 42 50 7.00E-3 8.00E-3 9.00E-3 7.61E-3 7.88E-3 8.37E-3 1.67E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.43E-4 2.44E-4 2.45E-4 2.23E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.77E-5 3.91E-5 4.15E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 7.77E-4 7.79E-4 7.81E-4 7.81E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 2.89E-3 2.89E-3 2.89E-3 5.77E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 2.10E-2 2.20E-2 2.30E-2 2.35E-2 2.35E-2 2.35E-2 4.70E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.00E-3 1.00E-3 1.50E-3 1.55E-3 1.57E-3 2.06E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 2.80E-3 2.82E-3 2.82E-3 2.82E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.30E-2 4.52E-2 4.70E-2 4.88E-2 4.88E-2 4.88E-2 4.88E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.80E-2 5.10E-2 5.30E-2 5.62E-2 5.62E-2 5.62E-2 5.62E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.560000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F T T F 0.000000 0.440000 + 30 F F F F T 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 T T F F F 1.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -24045,12 +35692,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.560 + M05-2X metaGGA Exchange Functional 0.440 + M05-2X Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -24062,7 +35711,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -24077,7 +35726,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -24086,18 +35735,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.56000000 Hartree-Fock Exchange - 1.00000000 M05-2X (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -24106,105 +35749,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.0 + Time prior to 1st pass: 6.0 - Time after variat. SCF: 20.2 - Time prior to 1st pass: 20.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9567020554 -1.96D+00 1.78D-01 2.30D-01 20.3 + d= 0,ls=0.0,diis 1 -1.9567020451 -1.96D+00 1.78D-01 2.30D-01 6.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9874319663 -3.07D-02 5.70D-03 5.29D-04 20.3 + d= 0,ls=0.0,diis 2 -1.9874319570 -3.07D-02 5.70D-03 5.29D-04 6.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9874902789 -5.83D-05 2.54D-04 3.57D-06 20.3 + d= 0,ls=0.0,diis 3 -1.9874902789 -5.83D-05 2.54D-04 3.57D-06 6.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9874906588 -3.80D-07 2.71D-05 3.34D-09 20.4 + d= 0,ls=0.0,diis 4 -1.9874906588 -3.80D-07 2.71D-05 3.34D-09 6.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9874906594 -5.96D-10 8.45D-07 4.36D-12 20.4 + d= 0,ls=0.0,diis 5 -1.9874906594 -5.96D-10 8.45D-07 4.36D-12 6.0 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.987490659406 - One electron energy = -2.420535291651 - Coulomb energy = 1.323017191707 - Exchange-Corr. energy = -0.889972559462 + Total DFT energy = -1.987490659396 + One electron energy = -2.420535291654 + Coulomb energy = 1.323017191729 + Exchange-Corr. energy = -0.889972559471 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999206129 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.298383D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.522162 1 He s 2 0.379839 1 He s - + Vector 2 Occ=1.000000D+00 E= 7.775209D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.488135 1 He s 3 -0.940108 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.644740D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.275941 1 He s 2 -1.558066 1 He s 4 -0.965651 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.596365D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.973682 1 He s 1 -1.563181 1 He s 3 -1.201330 1 He s 4 0.392720 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -24218,22 +35865,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.14E-4 2.15E-4 2.16E-4 4.32E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 2.10E-2 2.17E-2 2.30E-2 2.35E-2 2.35E-2 2.35E-2 4.71E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 9.99E-4 2.25E-3 3.00E-3 2.56E-3 2.63E-3 2.73E-3 5.45E-5 0.0 0.0 0.0 +dft:tabcd 35 42 50 1.00E-3 3.00E-3 5.00E-3 2.58E-3 2.63E-3 2.69E-3 5.37E-5 0.0 0.0 0.0 +dft:ebf 35 42 50 0.0 1.50E-3 2.00E-3 2.60E-3 2.65E-3 2.74E-3 5.48E-5 0.0 0.0 0.0 +dft:excf 35 42 50 8.00E-3 8.50E-3 9.00E-3 7.69E-3 7.90E-3 8.13E-3 1.63E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 7.50E-4 1.00E-3 2.43E-4 2.44E-4 2.46E-4 2.23E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.59E-5 3.84E-5 7.68E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.25E-3 3.00E-3 7.94E-4 7.96E-4 7.98E-4 7.98E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.25E-3 4.00E-3 2.89E-3 2.89E-3 2.89E-3 5.78E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 2.20E-2 2.27E-2 2.40E-2 2.41E-2 2.41E-2 2.41E-2 4.82E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 5.00E-4 2.00E-3 1.50E-3 1.56E-3 1.58E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.50E-3 2.00E-3 2.77E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.00E-2 4.42E-2 4.70E-2 4.85E-2 4.85E-2 4.85E-2 4.85E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.70E-2 5.00E-2 5.30E-2 5.52E-2 5.52E-2 5.52E-2 5.52E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.270000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F T 0.000000 0.000000 + 36 F F T T F 0.000000 1.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 T T F F F 1.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -24251,12 +36001,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06 Method XC Functional + Hartree-Fock (Exact) Exchange 0.270 + M06 Exchange Functional 1.000 + M06 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -24268,7 +36020,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -24283,7 +36035,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -24292,18 +36044,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.27000000 Hartree-Fock Exchange - 1.00000000 M06 (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -24312,103 +36058,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.0 + Time prior to 1st pass: 6.0 - Time after variat. SCF: 20.4 - Time prior to 1st pass: 20.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9611785667 -1.96D+00 1.74D-01 2.32D-01 20.5 + d= 0,ls=0.0,diis 1 -1.9611785509 -1.96D+00 1.74D-01 2.32D-01 6.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9910367043 -2.99D-02 3.54D-03 1.34D-03 20.5 + d= 0,ls=0.0,diis 2 -1.9910366900 -2.99D-02 3.54D-03 1.34D-03 6.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9910882048 -5.15D-05 3.29D-04 1.07D-05 20.6 + d= 0,ls=0.0,diis 3 -1.9910882048 -5.15D-05 3.29D-04 1.07D-05 6.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9910886083 -4.03D-07 2.11D-06 6.92D-10 20.7 + d= 0,ls=0.0,diis 4 -1.9910886083 -4.03D-07 2.11D-06 6.92D-10 6.1 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.991088608315 - One electron energy = -2.419706791790 - Coulomb energy = 1.321571732354 - Exchange-Corr. energy = -0.892953548879 + Total DFT energy = -1.991088608303 + One electron energy = -2.419706791622 + Coulomb energy = 1.321571732048 + Exchange-Corr. energy = -0.892953548729 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999203320 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.172043D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.512147 1 He s 2 0.377327 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.153936D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.489476 1 He s 3 -0.952680 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.555177D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.272649 1 He s 2 -1.557247 1 He s 4 -0.961567 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.616098D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.974826 1 He s 1 -1.563018 1 He s 3 -1.201968 1 He s 4 0.392738 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -24422,22 +36172,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.65E-4 1.67E-4 1.69E-4 4.23E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.50E-2 1.55E-2 1.60E-2 1.61E-2 1.61E-2 1.61E-2 1.61E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.50E-2 2.55E-2 2.60E-2 2.63E-2 2.63E-2 2.63E-2 6.58E-3 0.0 0.0 0.0 +dft:xcrho 28 34 36 1.00E-3 2.00E-3 3.00E-3 2.06E-3 2.11E-3 2.18E-3 6.05E-5 0.0 0.0 0.0 +dft:tabcd 28 34 36 1.00E-3 1.50E-3 3.00E-3 2.03E-3 2.10E-3 2.15E-3 5.97E-5 0.0 0.0 0.0 +dft:ebf 28 34 36 1.00E-3 2.00E-3 3.00E-3 2.09E-3 2.13E-3 2.20E-3 6.11E-5 0.0 0.0 0.0 +dft:excf 28 34 36 1.30E-2 1.37E-2 1.50E-2 1.31E-2 1.36E-2 1.42E-2 3.93E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.97E-4 1.99E-4 2.01E-4 2.23E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.96E-5 3.03E-5 3.10E-5 7.75E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.19E-4 6.20E-4 6.21E-4 7.76E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 2.35E-3 2.35E-3 2.35E-3 5.87E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.60E-2 2.65E-2 2.70E-2 2.68E-2 2.68E-2 2.68E-2 6.70E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 9.99E-4 1.00E-3 1.00E-3 1.21E-3 1.25E-3 1.27E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.75E-3 3.00E-3 2.79E-3 2.81E-3 2.82E-3 2.82E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.80E-2 4.87E-2 5.00E-2 5.09E-2 5.09E-2 5.09E-2 5.09E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.30E-2 5.42E-2 5.60E-2 5.82E-2 5.82E-2 5.82E-2 5.82E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 T T F F F 1.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F T 0.000000 0.000000 + 34 F F T T F 0.000000 1.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -24455,12 +36308,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-L Method XC Functional + M06-L Exchange Functional 1.000 + M06-L Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -24472,7 +36326,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -24487,7 +36341,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -24496,17 +36350,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-L (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -24515,105 +36364,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.1 + Time prior to 1st pass: 6.1 - Time after variat. SCF: 20.7 - Time prior to 1st pass: 20.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9575307346 -1.96D+00 1.82D-01 2.16D-01 20.7 + d= 0,ls=0.0,diis 1 -1.9575307071 -1.96D+00 1.82D-01 2.16D-01 6.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9904090905 -3.29D-02 4.25D-03 7.15D-04 20.8 + d= 0,ls=0.0,diis 2 -1.9904090657 -3.29D-02 4.25D-03 7.15D-04 6.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9904418874 -3.28D-05 1.61D-04 9.61D-06 20.8 + d= 0,ls=0.0,diis 3 -1.9904418874 -3.28D-05 1.61D-04 9.61D-06 6.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9904422058 -3.18D-07 1.77D-05 7.14D-09 20.9 + d= 0,ls=0.0,diis 4 -1.9904422058 -3.18D-07 1.77D-05 7.14D-09 6.1 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9904422062 -3.90D-10 7.03D-07 5.28D-12 21.0 + d= 0,ls=0.0,diis 5 -1.9904422062 -3.90D-10 7.03D-07 5.28D-12 6.1 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.990442206211 - One electron energy = -2.420549138388 - Coulomb energy = 1.325467045722 - Exchange-Corr. energy = -0.895360113545 + Total DFT energy = -1.990442206196 + One electron energy = -2.420549138396 + Coulomb energy = 1.325467045745 + Exchange-Corr. energy = -0.895360113546 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999204894 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.105396D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.483851 1 He s 2 0.396042 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.428959D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.486251 1 He s 3 -0.950880 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.574385D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.276744 1 He s 2 -1.553165 1 He s 4 -0.962772 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.677086D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.973971 1 He s 1 -1.563712 1 He s 3 -1.207356 1 He s 4 0.395370 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -24627,22 +36480,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.07E-4 2.08E-4 2.09E-4 4.18E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.52E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 3.20E-2 3.22E-2 3.30E-2 3.22E-2 3.22E-2 3.22E-2 6.44E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 2.00E-3 3.00E-3 4.00E-3 2.55E-3 2.64E-3 2.71E-3 5.43E-5 0.0 0.0 0.0 +dft:tabcd 35 42 50 2.00E-3 3.00E-3 5.00E-3 2.58E-3 2.63E-3 2.70E-3 5.40E-5 0.0 0.0 0.0 +dft:ebf 35 42 50 9.99E-4 2.25E-3 3.00E-3 2.58E-3 2.65E-3 2.74E-3 5.48E-5 0.0 0.0 0.0 +dft:excf 35 42 50 1.40E-2 1.65E-2 1.80E-2 1.65E-2 1.69E-2 1.75E-2 3.51E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.41E-4 2.42E-4 2.44E-4 2.22E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.55E-5 3.67E-5 3.84E-5 7.68E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 7.80E-4 7.81E-4 7.82E-4 7.82E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.25E-3 2.00E-3 2.88E-3 2.88E-3 2.88E-3 5.75E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 3.20E-2 3.22E-2 3.30E-2 3.27E-2 3.27E-2 3.27E-2 6.55E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 2.50E-4 1.00E-3 1.50E-3 1.55E-3 1.57E-3 2.06E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.75E-3 3.00E-3 2.77E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.40E-2 5.47E-2 5.60E-2 5.71E-2 5.71E-2 5.71E-2 5.71E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.90E-2 6.20E-2 6.50E-2 6.58E-2 6.58E-2 6.58E-2 6.58E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.540000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F T 0.000000 0.000000 + 37 F F T T F 0.000000 1.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 T T F F F 1.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -24660,12 +36616,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -24677,7 +36635,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -24692,7 +36650,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -24701,18 +36659,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.54000000 Hartree-Fock Exchange - 1.00000000 M06-2X (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -24721,103 +36673,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.2 + Time prior to 1st pass: 6.2 - Time after variat. SCF: 21.0 - Time prior to 1st pass: 21.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9659820884 -1.97D+00 1.62D-01 2.35D-01 21.0 + d= 0,ls=0.0,diis 1 -1.9659820780 -1.97D+00 1.62D-01 2.35D-01 6.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9933883883 -2.74D-02 4.89D-03 9.48D-04 21.1 + d= 0,ls=0.0,diis 2 -1.9933883789 -2.74D-02 4.89D-03 9.48D-04 6.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9934372968 -4.89D-05 4.43D-04 2.27D-06 21.1 + d= 0,ls=0.0,diis 3 -1.9934372968 -4.89D-05 4.43D-04 2.27D-06 6.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9934375833 -2.86D-07 4.28D-06 6.10D-10 21.2 + d= 0,ls=0.0,diis 4 -1.9934375832 -2.86D-07 4.28D-06 6.10D-10 6.2 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.993437583253 - One electron energy = -2.418246606222 - Coulomb energy = 1.317494651262 - Exchange-Corr. energy = -0.892685628293 + Total DFT energy = -1.993437583244 + One electron energy = -2.418246606173 + Coulomb energy = 1.317494651187 + Exchange-Corr. energy = -0.892685628257 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999199971 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.285311D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.535939 1 He s 2 0.368447 1 He s - + Vector 2 Occ=1.000000D+00 E= 7.535239D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.494348 1 He s 3 -0.954456 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.606381D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.266712 1 He s 2 -1.558182 1 He s 4 -0.956907 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.581972D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976226 1 He s 1 -1.562676 1 He s 3 -1.201396 1 He s 4 0.392190 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -24831,22 +36787,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.67E-4 1.68E-4 1.68E-4 4.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.50E-2 1.62E-2 1.70E-2 1.71E-2 1.71E-2 1.71E-2 1.71E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.30E-2 2.40E-2 2.50E-2 2.49E-2 2.49E-2 2.49E-2 6.22E-3 0.0 0.0 0.0 +dft:xcrho 24 34 40 1.00E-3 1.25E-3 2.00E-3 2.07E-3 2.11E-3 2.18E-3 5.44E-5 0.0 0.0 0.0 +dft:tabcd 24 34 40 9.99E-4 2.50E-3 4.00E-3 2.03E-3 2.11E-3 2.20E-3 5.51E-5 0.0 0.0 0.0 +dft:ebf 24 34 40 1.00E-3 2.25E-3 3.00E-3 2.11E-3 2.16E-3 2.27E-3 5.67E-5 0.0 0.0 0.0 +dft:excf 24 34 40 9.00E-3 1.25E-2 1.60E-2 1.14E-2 1.19E-2 1.24E-2 3.11E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 2.00E-4 2.01E-4 2.02E-4 2.24E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 7.50E-4 1.00E-3 2.81E-5 3.18E-5 3.93E-5 9.83E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.23E-4 6.24E-4 6.25E-4 7.81E-5 0.0 0.0 0.0 +dft:diis 4 4 4 9.99E-4 9.99E-4 1.00E-3 2.38E-3 2.38E-3 2.38E-3 5.95E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.40E-2 2.50E-2 2.60E-2 2.53E-2 2.53E-2 2.53E-2 6.33E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 9.99E-4 1.00E-3 1.00E-3 1.20E-3 1.24E-3 1.26E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.00E-3 2.00E-3 2.77E-3 2.78E-3 2.79E-3 2.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.50E-2 4.67E-2 4.90E-2 5.04E-2 5.04E-2 5.04E-2 5.04E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.10E-2 5.35E-2 5.70E-2 5.81E-2 5.81E-2 5.81E-2 5.81E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F T 0.000000 0.000000 + 35 F F T T F 0.000000 1.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 T T F F F 1.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -24864,12 +36923,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-HF Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + M06-HF Exchange Functional 1.000 + M06-HF Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -24881,7 +36942,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -24896,7 +36957,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -24905,18 +36966,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-HF (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -24925,105 +36980,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.2 + Time prior to 1st pass: 6.2 - Time after variat. SCF: 21.2 - Time prior to 1st pass: 21.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9630006702 -1.96D+00 1.65D-01 2.44D-01 21.3 + d= 0,ls=0.0,diis 1 -1.9630006813 -1.96D+00 1.65D-01 2.44D-01 6.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9905106400 -2.75D-02 2.39D-03 4.33D-04 21.3 + d= 0,ls=0.0,diis 2 -1.9905106500 -2.75D-02 2.39D-03 4.33D-04 6.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9905610770 -5.04D-05 3.01D-04 6.58D-06 21.4 + d= 0,ls=0.0,diis 3 -1.9905610770 -5.04D-05 3.01D-04 6.58D-06 6.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9905618545 -7.77D-07 2.14D-05 7.17D-08 21.4 + d= 0,ls=0.0,diis 4 -1.9905618545 -7.77D-07 2.14D-05 7.17D-08 6.2 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9905618592 -4.66D-09 1.41D-06 7.85D-12 21.5 + d= 0,ls=0.0,diis 5 -1.9905618592 -4.66D-09 1.41D-06 7.85D-12 6.3 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.990561859182 - One electron energy = -2.417595363440 - Coulomb energy = 1.316411594112 - Exchange-Corr. energy = -0.889378089855 + Total DFT energy = -1.990561859178 + One electron energy = -2.417595363452 + Coulomb energy = 1.316411594149 + Exchange-Corr. energy = -0.889378089874 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999199643 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.439995D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.555053 1 He s 2 0.362979 1 He s - + Vector 2 Occ=1.000000D+00 E= 2.493451D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.495922 1 He s 3 -0.948658 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.653511D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.269686 1 He s 2 -1.566168 1 He s 4 -0.958229 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.529719D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.971149 1 He s 1 -1.562726 1 He s 3 -1.191656 1 He s 4 0.387773 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -25037,22 +37096,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.20E-4 2.21E-4 2.21E-4 4.42E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.50E-2 1.50E-2 1.50E-2 1.52E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 3.20E-2 3.25E-2 3.30E-2 3.27E-2 3.27E-2 3.27E-2 6.54E-3 0.0 0.0 0.0 +dft:xcrho 40 42 45 3.00E-3 3.25E-3 4.00E-3 2.59E-3 2.67E-3 2.72E-3 6.05E-5 0.0 0.0 0.0 +dft:tabcd 40 42 45 2.00E-3 2.50E-3 3.00E-3 2.52E-3 2.63E-3 2.80E-3 6.22E-5 0.0 0.0 0.0 +dft:ebf 40 42 45 0.0 1.50E-3 3.00E-3 2.56E-3 2.64E-3 2.75E-3 6.11E-5 0.0 0.0 0.0 +dft:excf 40 42 45 1.60E-2 1.67E-2 1.90E-2 1.63E-2 1.69E-2 1.79E-2 3.98E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.44E-4 2.47E-4 2.49E-4 2.26E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.41E-5 3.55E-5 3.70E-5 7.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 7.97E-4 7.98E-4 7.99E-4 7.99E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.88E-3 2.88E-3 2.88E-3 5.77E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 3.40E-2 3.45E-2 3.50E-2 3.33E-2 3.33E-2 3.33E-2 6.65E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 1.51E-3 1.57E-3 1.59E-3 2.09E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.00E-3 3.00E-3 2.77E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.40E-2 5.60E-2 5.80E-2 5.76E-2 5.76E-2 5.76E-2 5.76E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.90E-2 6.20E-2 6.50E-2 6.47E-2 6.47E-2 6.47E-2 6.47E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.522300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 T T T T T 1.000000 1.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -25070,12 +37232,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M08-HX Method XC Functional + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + M08-HX Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -25087,7 +37251,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25102,7 +37266,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -25111,18 +37275,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.52230000 Hartree-Fock Exchange - 1.00000000 M08-HX (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -25131,103 +37289,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.3 + Time prior to 1st pass: 6.3 - Time after variat. SCF: 21.5 - Time prior to 1st pass: 21.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9633083661 -1.96D+00 1.93D-01 2.43D-01 21.6 + d= 0,ls=0.0,diis 1 -1.9633083580 -1.96D+00 1.93D-01 2.43D-01 6.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9962518986 -3.29D-02 5.21D-03 1.09D-04 21.6 + d= 0,ls=0.0,diis 2 -1.9962518913 -3.29D-02 5.21D-03 1.09D-04 6.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9962671453 -1.52D-05 1.79D-04 2.57D-06 21.7 + d= 0,ls=0.0,diis 3 -1.9962671453 -1.53D-05 1.79D-04 2.57D-06 6.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9962672385 -9.32D-08 8.28D-06 8.65D-09 21.7 + d= 0,ls=0.0,diis 4 -1.9962672385 -9.32D-08 8.28D-06 8.65D-09 6.3 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.996267238515 - One electron energy = -2.420943098109 - Coulomb energy = 1.324768022524 - Exchange-Corr. energy = -0.900092162930 + Total DFT energy = -1.996267238506 + One electron energy = -2.420943098015 + Coulomb energy = 1.324768022342 + Exchange-Corr. energy = -0.900092162832 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999207692 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.282213D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.517462 1 He s 2 0.381475 1 He s - + Vector 2 Occ=1.000000D+00 E= 7.951954D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.486366 1 He s 3 -0.937417 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.580772D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.275370 1 He s 2 -1.552936 1 He s 4 -0.966955 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.644504D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.977255 1 He s 1 -1.562964 1 He s 3 -1.206535 1 He s 4 0.395091 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -25241,22 +37403,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.67E-4 1.67E-4 1.69E-4 4.22E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.30E-2 2.30E-2 2.30E-2 2.38E-2 2.38E-2 2.38E-2 5.94E-3 0.0 0.0 0.0 +dft:xcrho 24 34 40 0.0 1.75E-3 4.00E-3 2.08E-3 2.12E-3 2.17E-3 5.42E-5 0.0 0.0 0.0 +dft:tabcd 24 34 40 1.00E-3 2.00E-3 3.00E-3 2.38E-3 2.45E-3 2.50E-3 6.26E-5 0.0 0.0 0.0 +dft:ebf 24 34 40 1.00E-3 2.25E-3 3.00E-3 2.12E-3 2.14E-3 2.19E-3 5.47E-5 0.0 0.0 0.0 +dft:excf 24 34 40 1.10E-2 1.20E-2 1.40E-2 1.07E-2 1.10E-2 1.14E-2 2.85E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 2.01E-4 2.02E-4 2.02E-4 2.25E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.96E-5 3.06E-5 3.27E-5 8.17E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 9.99E-4 1.00E-3 1.00E-3 6.32E-4 6.34E-4 6.35E-4 7.94E-5 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.00E-3 3.00E-3 2.36E-3 2.37E-3 2.37E-3 5.92E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.30E-2 2.30E-2 2.30E-2 2.42E-2 2.42E-2 2.42E-2 6.05E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 9.99E-4 1.00E-3 1.00E-3 1.21E-3 1.25E-3 1.27E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.78E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.20E-2 4.50E-2 4.70E-2 4.75E-2 4.75E-2 4.75E-2 4.75E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.80E-2 5.07E-2 5.30E-2 5.46E-2 5.46E-2 5.46E-2 5.46E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.567900 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 T T T T T 1.000000 1.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -25274,12 +37539,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M08-SO Method XC Functional + Hartree-Fock (Exact) Exchange 0.568 + M08-SO gradient correction 1.000 + M08-SO Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -25291,7 +37558,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25306,7 +37573,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -25315,18 +37582,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.56790000 Hartree-Fock Exchange - 1.00000000 M08-SO (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -25335,105 +37596,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.3 + Time prior to 1st pass: 6.3 - Time after variat. SCF: 21.7 - Time prior to 1st pass: 21.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9652958445 -1.97D+00 1.95D-01 2.38D-01 21.8 + d= 0,ls=0.0,diis 1 -1.9652958314 -1.97D+00 1.95D-01 2.38D-01 6.3 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9980810829 -3.28D-02 7.18D-03 2.87D-03 21.9 + d= 0,ls=0.0,diis 2 -1.9980810711 -3.28D-02 7.18D-03 2.87D-03 6.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9981757252 -9.46D-05 6.36D-04 6.85D-06 21.9 + d= 0,ls=0.0,diis 3 -1.9981757252 -9.47D-05 6.36D-04 6.85D-06 6.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9981761154 -3.90D-07 1.84D-05 6.49D-09 22.0 + d= 0,ls=0.0,diis 4 -1.9981761154 -3.90D-07 1.84D-05 6.49D-09 6.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9981761161 -7.59D-10 5.01D-07 6.31D-12 22.0 + d= 0,ls=0.0,diis 5 -1.9981761161 -7.59D-10 5.01D-07 6.31D-12 6.4 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.998176116140 + Total DFT energy = -1.998176116131 One electron energy = -2.420898734297 - Coulomb energy = 1.324332107007 + Coulomb energy = 1.324332107016 Exchange-Corr. energy = -0.901609488850 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999209654 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.280734D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.525420 1 He s 2 0.371814 1 He s - + Vector 2 Occ=1.000000D+00 E= 7.748842D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.484562 1 He s 3 -0.935197 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.548141D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.279810 1 He s 2 -1.561244 1 He s 4 -0.971560 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.606921D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.972437 1 He s 1 -1.562926 1 He s 3 -1.196394 1 He s 4 0.390708 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -25447,22 +37712,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.06E-4 2.08E-4 2.10E-4 4.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.52E-2 1.52E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 2.80E-2 2.90E-2 3.00E-2 3.00E-2 3.00E-2 3.00E-2 6.00E-3 0.0 0.0 0.0 +dft:xcrho 30 42 50 9.99E-4 2.25E-3 5.00E-3 2.57E-3 2.63E-3 2.73E-3 5.47E-5 0.0 0.0 0.0 +dft:tabcd 30 42 50 2.00E-3 4.25E-3 5.00E-3 2.99E-3 3.06E-3 3.14E-3 6.29E-5 0.0 0.0 0.0 +dft:ebf 30 42 50 1.00E-3 1.75E-3 2.00E-3 2.61E-3 2.66E-3 2.75E-3 5.51E-5 0.0 0.0 0.0 +dft:excf 30 42 50 1.20E-2 1.40E-2 1.50E-2 1.34E-2 1.39E-2 1.43E-2 2.87E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.42E-4 2.44E-4 2.46E-4 2.24E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.74E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 7.83E-4 7.85E-4 7.86E-4 7.86E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.50E-3 2.00E-3 2.87E-3 2.87E-3 2.88E-3 5.75E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 2.80E-2 2.90E-2 3.00E-2 3.06E-2 3.06E-2 3.06E-2 6.11E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.00E-3 1.00E-3 1.50E-3 1.55E-3 1.57E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 2.78E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.90E-2 5.17E-2 5.30E-2 5.49E-2 5.49E-2 5.49E-2 5.49E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.40E-2 5.75E-2 6.00E-2 6.21E-2 6.21E-2 6.21E-2 6.21E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 T T T T T 1.000000 1.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -25480,12 +37848,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M11-L Method XC Functional + M11-L gradient correction 1.000 + M11-L Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -25497,7 +37866,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25512,7 +37881,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -25521,17 +37890,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M11-L (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -25540,107 +37904,111 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.4 + Time prior to 1st pass: 6.4 - Time after variat. SCF: 22.0 - Time prior to 1st pass: 22.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9831026965 -1.98D+00 1.95D-01 2.50D-01 22.1 + d= 0,ls=0.0,diis 1 -1.9831026644 -1.98D+00 1.95D-01 2.50D-01 6.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -2.0181179909 -3.50D-02 1.93D-03 6.81D-03 22.2 + d= 0,ls=0.0,diis 2 -2.0181179619 -3.50D-02 1.93D-03 6.81D-03 6.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -2.0183201271 -2.02D-04 1.37D-03 4.73D-05 22.2 + d= 0,ls=0.0,diis 3 -2.0183201271 -2.02D-04 1.37D-03 4.73D-05 6.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -2.0183242723 -4.15D-06 4.19D-05 1.50D-07 22.3 + d= 0,ls=0.0,diis 4 -2.0183242723 -4.15D-06 4.19D-05 1.50D-07 6.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -2.0183242929 -2.06D-08 1.75D-05 1.06D-08 22.3 + d= 0,ls=0.0,diis 5 -2.0183242929 -2.06D-08 1.75D-05 1.06D-08 6.4 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 6 -2.0183242945 -1.65D-09 6.36D-07 2.04D-11 22.4 + d= 0,ls=0.0,diis 6 -2.0183242945 -1.64D-09 6.36D-07 2.04D-11 6.4 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2.018324294518 - One electron energy = -2.419244620660 - Coulomb energy = 1.327701637528 - Exchange-Corr. energy = -0.926781311386 + Total DFT energy = -2.018324294504 + One electron energy = -2.419244620666 + Coulomb energy = 1.327701637534 + Exchange-Corr. energy = -0.926781311371 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999205862 - Total iterative time = 0.4s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.151713D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.492871 1 He s 2 0.423094 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.597107D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.488776 1 He s 3 -0.928457 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.506709D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.306888 1 He s 2 -1.594690 1 He s 4 -0.970300 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.792994D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.935101 1 He s 1 -1.566554 1 He s 3 -1.163129 1 He s 4 0.380085 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -25654,23 +38022,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.51E-4 2.53E-4 2.55E-4 4.25E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 6 6 6 3.50E-2 3.60E-2 3.70E-2 3.68E-2 3.68E-2 3.68E-2 6.14E-3 0.0 0.0 0.0 +dft:xcrho 42 51 54 0.0 1.25E-3 4.00E-3 3.08E-3 3.14E-3 3.22E-3 5.97E-5 0.0 0.0 0.0 +dft:tabcd 42 51 54 1.00E-3 5.50E-3 1.00E-2 3.59E-3 3.68E-3 3.77E-3 6.99E-5 0.0 0.0 0.0 +dft:ebf 42 51 54 0.0 5.00E-4 1.00E-3 3.13E-3 3.19E-3 3.26E-3 6.03E-5 0.0 0.0 0.0 +dft:excf 42 51 54 1.70E-2 2.20E-2 2.50E-2 1.82E-2 1.87E-2 1.92E-2 3.56E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 9.99E-4 1.00E-3 2.86E-4 2.86E-4 2.87E-4 2.20E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.20E-5 4.35E-5 4.60E-5 7.67E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 9.28E-4 9.30E-4 9.33E-4 7.77E-5 0.0 0.0 0.0 +dft:diis 6 6 6 1.00E-3 1.00E-3 1.00E-3 3.42E-3 3.42E-3 3.42E-3 5.70E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 3.50E-2 3.60E-2 3.70E-2 3.75E-2 3.75E-2 3.75E-2 6.25E-3 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.75E-3 2.00E-3 1.80E-3 1.86E-3 1.88E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.50E-3 3.00E-3 2.78E-3 2.80E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.70E-2 6.07E-2 6.30E-2 6.30E-2 6.30E-2 6.30E-2 6.30E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.30E-2 6.60E-2 7.00E-2 6.97E-2 6.97E-2 6.97E-2 6.97E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s - Task times cpu: 0.4s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 T T T T T 1.000000 1.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -25689,19 +38159,21 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M11 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + M11 gradient correction 1.000 + M11 Correlation Potential 1.000 + Range-Separation Parameters --------------------------- Alpha : 0.43 Beta : 0.57 Gamma : 0.25 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -25713,7 +38185,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25728,7 +38200,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -25737,25 +38209,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -25764,105 +38223,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.5 + Time prior to 1st pass: 6.5 - Time after variat. SCF: 22.4 - Time prior to 1st pass: 22.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996173 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9535168470 -1.95D+00 1.80D-01 2.15D-01 22.5 + d= 0,ls=0.0,diis 1 -1.9535168429 -1.95D+00 1.80D-01 2.15D-01 6.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9843000817 -3.08D-02 2.58D-03 1.43D-03 22.5 + d= 0,ls=0.0,diis 2 -1.9843000792 -3.08D-02 2.58D-03 1.43D-03 6.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9843529721 -5.29D-05 4.09D-04 1.77D-05 22.6 + d= 0,ls=0.0,diis 3 -1.9843529816 -5.29D-05 4.09D-04 1.77D-05 6.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9843536848 -7.13D-07 1.40D-05 2.83D-09 22.7 + d= 0,ls=0.0,diis 4 -1.9843536942 -7.13D-07 1.40D-05 2.83D-09 6.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9843536851 -3.23D-10 1.57D-06 9.25D-12 22.7 + d= 0,ls=0.0,diis 5 -1.9843536945 -3.23D-10 1.57D-06 9.25D-12 6.5 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.984353685080 - One electron energy = -2.420369823793 - Coulomb energy = 1.322022530338 - Exchange-Corr. energy = -0.886006391625 + Total DFT energy = -1.984353694504 + One electron energy = -2.420369823872 + Coulomb energy = 1.322022530693 + Exchange-Corr. energy = -0.886006401325 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999204679 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.295813D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.514942 1 He s 2 0.383907 1 He s - - Vector 2 Occ=1.000000D+00 E= 2.855097D-02 + + Vector 2 Occ=1.000000D+00 E= 2.855096D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.488987 1 He s 3 -0.944910 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.602108D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.276656 1 He s 2 -1.561107 1 He s 4 -0.963777 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.631776D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.970468 1 He s 1 -1.563622 1 He s 3 -1.199321 1 He s 4 0.392158 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -25876,22 +38339,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.08E-4 2.09E-4 2.11E-4 4.22E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 3.00E-2 3.17E-2 3.30E-2 3.34E-2 3.34E-2 3.34E-2 6.69E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 1.00E-3 2.50E-3 4.00E-3 2.60E-3 2.64E-3 2.70E-3 5.39E-5 0.0 0.0 0.0 +dft:tabcd 35 42 50 0.0 1.75E-3 3.00E-3 2.97E-3 3.06E-3 3.23E-3 6.46E-5 0.0 0.0 0.0 +dft:ebf 35 42 50 2.00E-3 2.50E-3 4.00E-3 2.63E-3 2.67E-3 2.74E-3 5.47E-5 0.0 0.0 0.0 +dft:excf 35 42 50 1.40E-2 1.57E-2 1.70E-2 1.51E-2 1.57E-2 1.62E-2 3.25E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.43E-4 2.43E-4 2.43E-4 2.21E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.53E-5 3.66E-5 3.84E-5 7.68E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 7.78E-4 7.78E-4 7.79E-4 7.79E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.50E-3 3.00E-3 2.87E-3 2.87E-3 2.88E-3 5.75E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 3.10E-2 3.27E-2 3.40E-2 3.40E-2 3.40E-2 3.40E-2 6.80E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.75E-3 3.00E-3 1.52E-3 1.56E-3 1.58E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.77E-3 2.78E-3 2.79E-3 2.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.30E-2 5.45E-2 5.80E-2 5.83E-2 5.83E-2 5.83E-2 5.83E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.90E-2 6.15E-2 6.70E-2 6.69E-2 6.69E-2 6.69E-2 6.69E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.038420 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F T T 0.000000 1.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -25909,12 +38475,15 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + S12g Method XC Functional + Slater Exchange Functional 1.038 local + S12g(GGA-part) Exchange Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -25926,7 +38495,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25941,7 +38510,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -25950,23 +38519,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 S12g (M Swart, Chem.Phys.Lett. (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.84432515 C8 coefficient - 1.17755954 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -25975,103 +38533,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.5 + Time prior to 1st pass: 6.5 - Time after variat. SCF: 22.7 - Time prior to 1st pass: 22.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9624935882 -1.96D+00 1.99D-01 2.24D-01 22.8 + d= 0,ls=0.0,diis 1 -1.9624935822 -1.96D+00 1.99D-01 2.24D-01 6.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9951055021 -3.26D-02 8.34D-03 4.75D-04 22.8 + d= 0,ls=0.0,diis 2 -1.9951054967 -3.26D-02 8.34D-03 4.75D-04 6.5 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9951759980 -7.05D-05 3.39D-05 3.76D-07 22.9 + d= 0,ls=0.0,diis 3 -1.9951759980 -7.05D-05 3.39D-05 3.76D-07 6.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9951760132 -1.52D-08 6.62D-07 2.09D-11 22.9 + d= 0,ls=0.0,diis 4 -1.9951760132 -1.52D-08 6.62D-07 2.09D-11 6.6 0.00D+00 0.00D+00 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -1.995176013227 - One electron energy = -2.421382277537 - Coulomb energy = 1.325750708781 - Exchange-Corr. energy = -0.899544444471 + Total DFT energy = -1.995176013212 + One electron energy = -2.421382277508 + Coulomb energy = 1.325750708731 + Exchange-Corr. energy = -0.899544444435 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999208563 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.062911D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.486429 1 He s 2 0.384505 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.435900D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.481867 1 He s 3 -0.948625 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.493532D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.277787 1 He s 2 -1.553648 1 He s 4 -0.968366 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.607624D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.975508 1 He s 1 -1.563289 1 He s 3 -1.206125 1 He s 4 0.394701 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -26085,22 +38647,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.66E-4 1.67E-4 1.68E-4 4.19E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.55E-2 1.55E-2 1.55E-2 1.55E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.00E-2 2.07E-2 2.10E-2 2.14E-2 2.14E-2 2.14E-2 5.35E-3 0.0 0.0 0.0 +dft:xcrho 28 34 40 0.0 1.00E-3 3.00E-3 1.07E-3 1.12E-3 1.15E-3 2.87E-5 0.0 0.0 0.0 +dft:tabcd 28 34 40 0.0 1.25E-3 4.00E-3 1.78E-3 1.81E-3 1.86E-3 4.65E-5 0.0 0.0 0.0 +dft:ebf 28 34 40 1.00E-3 2.25E-3 4.00E-3 2.08E-3 2.11E-3 2.16E-3 5.41E-5 0.0 0.0 0.0 +dft:excf 28 34 40 9.00E-3 1.02E-2 1.20E-2 1.00E-2 1.03E-2 1.06E-2 2.66E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.94E-4 1.97E-4 1.99E-4 2.21E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.88E-5 2.97E-5 3.15E-5 7.87E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.18E-4 6.19E-4 6.20E-4 7.75E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.00E-3 1.00E-3 2.33E-3 2.34E-3 2.34E-3 5.84E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.10E-2 2.17E-2 2.20E-2 2.18E-2 2.18E-2 2.18E-2 5.46E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 5.00E-4 1.00E-3 1.20E-3 1.25E-3 1.26E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 2.89E-3 2.90E-3 2.90E-3 2.90E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.40E-2 4.62E-2 4.80E-2 5.27E-2 5.27E-2 5.27E-2 5.27E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.00E-2 5.22E-2 5.40E-2 6.00E-2 6.00E-2 6.00E-2 6.00E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.250000 + 2 F F T F F 0.000000 0.769080 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F T T 0.000000 0.750000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -26118,12 +38783,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + Slater Exchange Functional 0.769 local + S12h(GGA-part) Exchange Functional 0.750 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -26135,7 +38804,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -26150,7 +38819,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -26159,24 +38828,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.25000000 Hartree-Fock Exchange - 1.00000000 S12h (M Swart, Chem.Phys.Lett. (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.37705816 C8 coefficient - 1.07735222 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -26185,103 +38842,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.6 + Time prior to 1st pass: 6.6 - Time after variat. SCF: 22.9 - Time prior to 1st pass: 22.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9625738468 -1.96D+00 1.90D-01 2.24D-01 23.0 + d= 0,ls=0.0,diis 1 -1.9625738422 -1.96D+00 1.90D-01 2.24D-01 6.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9954986888 -3.29D-02 2.62D-03 1.29D-04 23.0 + d= 0,ls=0.0,diis 2 -1.9954986848 -3.29D-02 2.62D-03 1.29D-04 6.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9955105935 -1.19D-05 2.35D-05 2.66D-08 23.1 + d= 0,ls=0.0,diis 3 -1.9955105934 -1.19D-05 2.35D-05 2.66D-08 6.6 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9955105944 -9.85D-10 4.43D-07 2.30D-11 23.1 + d= 0,ls=0.0,diis 4 -1.9955105944 -9.85D-10 4.43D-07 2.30D-11 6.6 0.00D+00 0.00D+00 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -1.995510594435 - One electron energy = -2.421483170838 - Coulomb energy = 1.326223321498 - Exchange-Corr. energy = -0.900250745096 + Total DFT energy = -1.995510594423 + One electron energy = -2.421483170837 + Coulomb energy = 1.326223321500 + Exchange-Corr. energy = -0.900250745086 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999208942 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.187300D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.500222 1 He s 2 0.387235 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.106365D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.483690 1 He s 3 -0.939558 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.578122D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.281345 1 He s 2 -1.558319 1 He s 4 -0.969670 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.629364D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.971546 1 He s 1 -1.563556 1 He s 3 -1.200845 1 He s 4 0.392838 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -26295,22 +38956,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.62E-4 1.64E-4 1.67E-4 4.17E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.52E-2 1.52E-2 1.52E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.00E-2 2.07E-2 2.10E-2 2.15E-2 2.15E-2 2.15E-2 5.37E-3 0.0 0.0 0.0 +dft:xcrho 28 34 40 0.0 0.0 0.0 1.07E-3 1.11E-3 1.15E-3 2.87E-5 0.0 0.0 0.0 +dft:tabcd 28 34 40 0.0 3.25E-3 6.00E-3 1.76E-3 1.82E-3 1.91E-3 4.78E-5 0.0 0.0 0.0 +dft:ebf 28 34 40 0.0 1.25E-3 4.00E-3 2.08E-3 2.11E-3 2.16E-3 5.41E-5 0.0 0.0 0.0 +dft:excf 28 34 40 1.00E-2 1.17E-2 1.50E-2 1.01E-2 1.03E-2 1.07E-2 2.67E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.99E-4 1.99E-4 2.00E-4 2.22E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.81E-5 2.93E-5 3.00E-5 7.51E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 9.99E-4 1.00E-3 1.00E-3 6.25E-4 6.27E-4 6.28E-4 7.85E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.75E-3 3.00E-3 2.36E-3 2.36E-3 2.36E-3 5.90E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.00E-2 2.07E-2 2.10E-2 2.19E-2 2.19E-2 2.19E-2 5.48E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.00E-3 1.00E-3 1.21E-3 1.25E-3 1.27E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.00E-3 3.00E-3 2.91E-3 2.91E-3 2.91E-3 2.91E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.70E-2 4.92E-2 5.10E-2 5.10E-2 5.10E-2 5.10E-2 5.10E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.30E-2 5.55E-2 5.80E-2 5.88E-2 5.88E-2 5.88E-2 5.88E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F T T T 0.000000 1.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -26328,12 +39092,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA Method XC Functional + SOGGA gradient correction 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -26345,7 +39111,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -26360,7 +39126,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -26369,17 +39135,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -26388,104 +39149,108 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.7 + Time prior to 1st pass: 6.7 - Time after variat. SCF: 23.1 - Time prior to 1st pass: 23.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9212875441 -1.92D+00 1.94D-01 1.90D-01 23.2 + d= 0,ls=0.0,diis 1 -1.9212875388 -1.92D+00 1.94D-01 1.90D-01 6.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9496808089 -2.84D-02 8.51D-03 3.85D-04 23.2 + d= 0,ls=0.0,diis 2 -1.9496808041 -2.84D-02 8.51D-03 3.85D-04 6.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9497394784 -5.87D-05 2.39D-05 2.44D-08 23.3 + d= 0,ls=0.0,diis 3 -1.9497394784 -5.87D-05 2.39D-05 2.44D-08 6.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9497394816 -3.16D-09 1.36D-07 2.22D-12 23.3 + d= 0,ls=0.0,diis 4 -1.9497394816 -3.16D-09 1.36D-07 2.22D-12 6.7 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.949739481567 - One electron energy = -2.420951216360 - Coulomb energy = 1.320293605004 - Exchange-Corr. energy = -0.849081870211 + Total DFT energy = -1.949739481552 + One electron energy = -2.420951216357 + Coulomb energy = 1.320293605002 + Exchange-Corr. energy = -0.849081870197 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999207466 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.040772D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493901 1 He s 2 0.375449 1 He s 4 0.153880 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.583317D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.482502 1 He s 3 -0.955604 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.515441D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.274076 1 He s 2 -1.558542 1 He s 4 -0.966935 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.609700D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.973361 1 He s 1 -1.563562 1 He s 3 -1.204582 1 He s 4 0.394328 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -26499,22 +39264,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.65E-4 1.67E-4 1.69E-4 4.22E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.50E-2 1.55E-2 1.60E-2 1.61E-2 1.61E-2 1.61E-2 1.61E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.90E-2 1.95E-2 2.00E-2 2.17E-2 2.17E-2 2.17E-2 5.41E-3 0.0 0.0 0.0 +dft:xcrho 28 34 36 0.0 7.50E-4 3.00E-3 1.08E-3 1.11E-3 1.16E-3 3.23E-5 0.0 0.0 0.0 +dft:tabcd 28 34 36 0.0 1.75E-3 3.00E-3 1.78E-3 1.81E-3 1.86E-3 5.17E-5 0.0 0.0 0.0 +dft:ebf 28 34 36 2.00E-3 2.00E-3 2.00E-3 2.06E-3 2.10E-3 2.17E-3 6.02E-5 0.0 0.0 0.0 +dft:excf 28 34 36 8.00E-3 1.02E-2 1.10E-2 1.02E-2 1.05E-2 1.09E-2 3.01E-4 0.0 0.0 0.0 +dft:diag 9 9 9 1.00E-3 1.00E-3 1.00E-3 2.04E-4 2.06E-4 2.06E-4 2.29E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.03E-5 3.10E-5 3.31E-5 8.29E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.21E-4 6.21E-4 6.22E-4 7.77E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.75E-3 2.00E-3 2.35E-3 2.35E-3 2.35E-3 5.87E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.00E-2 2.05E-2 2.10E-2 2.21E-2 2.21E-2 2.21E-2 5.53E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 0.0 0.0 1.20E-3 1.24E-3 1.26E-3 2.06E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 2.79E-3 2.81E-3 2.82E-3 2.82E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.10E-2 4.30E-2 4.40E-2 4.62E-2 4.62E-2 4.62E-2 4.62E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.70E-2 4.90E-2 5.10E-2 5.38E-2 5.38E-2 5.38E-2 5.38E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 9.52D-05s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 T T T T T 1.000000 1.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -26532,12 +39400,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA11 Method XC Functional + SOGGA11 gradient correction 1.000 + SOGGA11 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -26549,7 +39418,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -26564,7 +39433,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -26573,17 +39442,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA11 (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -26592,105 +39456,109 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.7 + Time prior to 1st pass: 6.7 - Time after variat. SCF: 23.3 - Time prior to 1st pass: 23.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9622811338 -1.96D+00 2.00D-01 2.44D-01 23.4 + d= 0,ls=0.0,diis 1 -1.9622810657 -1.96D+00 2.00D-01 2.44D-01 6.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9925377717 -3.03D-02 1.10D-02 3.94D-03 23.4 + d= 0,ls=0.0,diis 2 -1.9925377106 -3.03D-02 1.10D-02 3.94D-03 6.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9927351857 -1.97D-04 1.10D-03 1.32D-05 23.5 + d= 0,ls=0.0,diis 3 -1.9927351857 -1.97D-04 1.10D-03 1.32D-05 6.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9927365061 -1.32D-06 1.01D-04 2.43D-07 23.6 + d= 0,ls=0.0,diis 4 -1.9927365061 -1.32D-06 1.01D-04 2.43D-07 6.7 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 5 -1.9927365420 -3.59D-08 5.10D-06 5.16D-10 23.6 + d= 0,ls=0.0,diis 5 -1.9927365420 -3.59D-08 5.10D-06 5.16D-10 6.7 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.992736541985 - One electron energy = -2.421043129143 - Coulomb energy = 1.323583306354 - Exchange-Corr. energy = -0.895276719196 + Total DFT energy = -1.992736541971 + One electron energy = -2.421043129103 + Coulomb energy = 1.323583306072 + Exchange-Corr. energy = -0.895276718940 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999209065 - Total iterative time = 0.3s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.070738D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.502666 1 He s 2 0.372376 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.545097D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.482272 1 He s 3 -0.948116 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.510063D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.268433 1 He s 2 -1.543557 1 He s 4 -0.967351 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.588880D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.985852 1 He s 1 -1.562280 1 He s 3 -1.217444 1 He s 4 0.398959 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -26704,22 +39572,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.09E-4 2.11E-4 2.15E-4 4.29E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 5 5 5 1.70E-2 1.92E-2 2.10E-2 2.15E-2 2.15E-2 2.15E-2 4.30E-3 0.0 0.0 0.0 +dft:xcrho 35 42 50 1.00E-3 1.00E-3 1.00E-3 1.33E-3 1.39E-3 1.45E-3 2.89E-5 0.0 0.0 0.0 +dft:tabcd 35 42 50 0.0 1.00E-3 3.00E-3 2.23E-3 2.27E-3 2.35E-3 4.71E-5 0.0 0.0 0.0 +dft:ebf 35 42 50 0.0 1.25E-3 3.00E-3 2.60E-3 2.63E-3 2.71E-3 5.42E-5 0.0 0.0 0.0 +dft:excf 35 42 50 7.00E-3 9.00E-3 1.00E-2 8.02E-3 8.21E-3 8.49E-3 1.70E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 2.43E-4 2.45E-4 2.47E-4 2.25E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.41E-5 3.61E-5 3.81E-5 7.63E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.75E-3 2.00E-3 7.87E-4 7.89E-4 7.91E-4 7.91E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.50E-3 5.00E-3 2.90E-3 2.90E-3 2.90E-3 5.80E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 1.70E-2 1.92E-2 2.10E-2 2.21E-2 2.21E-2 2.21E-2 4.41E-3 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.00E-3 1.00E-3 1.51E-3 1.55E-3 1.57E-3 2.06E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 1.50E-3 2.00E-3 2.78E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.00E-2 4.25E-2 4.40E-2 4.65E-2 4.65E-2 4.65E-2 4.65E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.70E-2 4.87E-2 5.00E-2 5.38E-2 5.38E-2 5.38E-2 5.38E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s - Task times cpu: 0.3s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.401500 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 T T T T T 1.000000 1.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -26737,12 +39708,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA11-X Method XC Functional + Hartree-Fock (Exact) Exchange 0.402 + SOGGA11-X gradient correction 1.000 + SOGGA11-X Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -26754,7 +39727,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -26769,7 +39742,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -26778,18 +39751,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.40150000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -26798,103 +39765,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.8 + Time prior to 1st pass: 6.8 - Time after variat. SCF: 23.6 - Time prior to 1st pass: 23.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9618905314 -1.96D+00 1.85D-01 2.23D-01 23.7 + d= 0,ls=0.0,diis 1 -1.9618905258 -1.96D+00 1.85D-01 2.23D-01 6.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9960557919 -3.42D-02 1.25D-02 1.65D-03 23.7 + d= 0,ls=0.0,diis 2 -1.9960557868 -3.42D-02 1.25D-02 1.65D-03 6.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9962070128 -1.51D-04 6.98D-05 1.29D-06 23.8 + d= 0,ls=0.0,diis 3 -1.9962070128 -1.51D-04 6.98D-05 1.29D-06 6.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9962070585 -4.57D-08 5.38D-06 2.20D-09 23.9 + d= 0,ls=0.0,diis 4 -1.9962070585 -4.57D-08 5.38D-06 2.20D-09 6.8 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.996207058517 - One electron energy = -2.421926811726 - Coulomb energy = 1.327894663859 - Exchange-Corr. energy = -0.902174910650 + Total DFT energy = -1.996207058506 + One electron energy = -2.421926811721 + Coulomb energy = 1.327894663872 + Exchange-Corr. energy = -0.902174910656 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999210577 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.266657D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.503944 1 He s 2 0.393615 1 He s - + Vector 2 Occ=1.000000D+00 E= 9.297392D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.483194 1 He s 3 -0.930107 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.624929D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.288007 1 He s 2 -1.564527 1 He s 4 -0.973008 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.644198D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.965363 1 He s 1 -1.564086 1 He s 3 -1.193951 1 He s 4 0.390390 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -26908,22 +39879,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.65E-4 1.65E-4 1.66E-4 4.15E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.47E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 1.50E-2 1.57E-2 1.70E-2 1.78E-2 1.78E-2 1.78E-2 4.45E-3 0.0 0.0 0.0 +dft:xcrho 24 34 40 0.0 1.00E-3 2.00E-3 1.10E-3 1.11E-3 1.12E-3 2.81E-5 0.0 0.0 0.0 +dft:tabcd 24 34 40 1.00E-3 2.00E-3 3.00E-3 1.77E-3 1.82E-3 1.91E-3 4.76E-5 0.0 0.0 0.0 +dft:ebf 24 34 40 0.0 1.50E-3 3.00E-3 2.05E-3 2.11E-3 2.24E-3 5.61E-5 0.0 0.0 0.0 +dft:excf 24 34 40 5.00E-3 6.00E-3 8.00E-3 6.33E-3 6.52E-3 7.06E-3 1.76E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 2.01E-4 2.02E-4 2.02E-4 2.25E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.84E-5 2.96E-5 3.12E-5 7.81E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 1.00E-3 1.00E-3 1.00E-3 6.26E-4 6.28E-4 6.30E-4 7.88E-5 0.0 0.0 0.0 +dft:diis 4 4 4 3.00E-3 3.25E-3 4.00E-3 2.35E-3 2.36E-3 2.36E-3 5.89E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 1.50E-2 1.57E-2 1.70E-2 1.82E-2 1.82E-2 1.82E-2 4.56E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 2.50E-4 1.00E-3 1.21E-3 1.25E-3 1.26E-3 2.07E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.77E-3 2.78E-3 2.79E-3 2.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 3.60E-2 3.75E-2 4.10E-2 4.15E-2 4.15E-2 4.15E-2 4.15E-2 0.0 0.0 0.0 +dft:total 1 1 1 4.00E-2 4.25E-2 4.80E-2 4.87E-2 4.87E-2 4.87E-2 4.87E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.0s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.079966 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F T F T T 1.000000 1.000000 + 47 F F F T F 0.000000 0.358830 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -26941,12 +40015,16 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SSB-D Method XC Functional + Slater Exchange Functional 1.080 local + SSB-1 Exchange Functional 1.000 non-local + KT1 gradient correction 0.359 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + simplified PBE Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -26958,7 +40036,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -26973,7 +40051,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -26982,17 +40060,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SSB-D (M Swart, M Sola, FM Bickelhaupt, J.Chem.Phys. 131, 094103 (2009) doi:10.1063/1.3213193) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -27001,103 +40074,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.8 + Time prior to 1st pass: 6.8 - Time after variat. SCF: 23.9 - Time prior to 1st pass: 23.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995956 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9908854586 -1.99D+00 2.10D-01 2.80D-01 23.9 + d= 0,ls=0.0,diis 1 -1.9908854524 -1.99D+00 2.10D-01 2.80D-01 6.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -2.0307007564 -3.98D-02 7.27D-03 3.69D-04 24.0 + d= 0,ls=0.0,diis 2 -2.0307007509 -3.98D-02 7.27D-03 3.69D-04 6.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -2.0307503935 -4.96D-05 4.21D-05 1.02D-06 24.0 + d= 0,ls=0.0,diis 3 -2.0307503935 -4.96D-05 4.21D-05 1.02D-06 6.8 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -2.0307504281 -3.46D-08 1.21D-06 3.61D-11 24.0 + d= 0,ls=0.0,diis 4 -2.0307504281 -3.46D-08 1.21D-06 3.61D-11 6.8 0.00D+00 0.00D+00 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -2.030750428085 - One electron energy = -2.421714247527 - Coulomb energy = 1.334989453560 - Exchange-Corr. energy = -0.944025634117 + Total DFT energy = -2.030750428070 + One electron energy = -2.421714247488 + Coulomb energy = 1.334989453491 + Exchange-Corr. energy = -0.944025634073 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999212080 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.090781D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.476442 1 He s 2 0.396667 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.322136D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.479186 1 He s 3 -0.934224 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.472042D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.283765 1 He s 2 -1.544511 1 He s 4 -0.972905 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.599627D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.980190 1 He s 1 -1.562726 1 He s 3 -1.210042 1 He s 4 0.395996 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -27111,23 +40188,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.69E-4 1.71E-4 1.73E-4 4.32E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.52E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.10E-2 2.12E-2 2.20E-2 2.23E-2 2.23E-2 2.23E-2 5.58E-3 0.0 0.0 0.0 +dft:xcrho 28 34 36 1.00E-3 1.00E-3 1.00E-3 1.09E-3 1.12E-3 1.16E-3 3.23E-5 0.0 0.0 0.0 +dft:tabcd 28 34 36 1.00E-3 2.25E-3 4.00E-3 1.77E-3 1.82E-3 1.90E-3 5.28E-5 0.0 0.0 0.0 +dft:ebf 28 34 36 1.00E-3 1.50E-3 2.00E-3 2.05E-3 2.10E-3 2.17E-3 6.02E-5 0.0 0.0 0.0 +dft:excf 28 34 36 1.00E-2 1.10E-2 1.20E-2 1.08E-2 1.12E-2 1.15E-2 3.20E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.98E-4 2.09E-4 2.19E-4 2.43E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.81E-5 2.96E-5 3.19E-5 7.99E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.20E-4 6.22E-4 6.23E-4 7.79E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 2.35E-3 2.35E-3 2.35E-3 5.88E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.30E-2 2.32E-2 2.40E-2 2.28E-2 2.28E-2 2.28E-2 5.70E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 1.00E-3 1.00E-3 1.00E-3 1.21E-3 1.25E-3 1.27E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.50E-3 3.00E-3 2.92E-3 2.93E-3 2.93E-3 2.93E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.90E-2 5.02E-2 5.10E-2 5.19E-2 5.19E-2 5.19E-2 5.19E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.40E-2 5.62E-2 5.80E-2 5.92E-2 5.92E-2 5.92E-2 5.92E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 7.14D-05s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.250000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F T T F 0.000000 -0.250000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F T 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -27146,19 +40325,23 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 1.000 + CAM-PBE96 Exchange Functional -0.250 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.33 Short-Range HF : T - + Grid Information ---------------- Grid used for XC integration: medium @@ -27170,7 +40353,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -27185,7 +40368,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -27194,25 +40377,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.25000000 Hartree-Fock Exchange - 1.00000000 HSE (J Heyd, GE Scuseria, M Ernzerhof, J.Chem.Phys. 118, 8207 (2003) doi:10.1063/1.2204597) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.33 - Short-Range HF : T - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -27221,103 +40391,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.9 + Time prior to 1st pass: 6.9 - Time after variat. SCF: 24.1 - Time prior to 1st pass: 24.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996173 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9605259133 -1.96D+00 1.94D-01 2.20D-01 24.1 + d= 0,ls=0.0,diis 1 -1.9605259071 -1.96D+00 1.94D-01 2.20D-01 6.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9931916651 -3.27D-02 2.37D-03 5.15D-05 24.2 + d= 0,ls=0.0,diis 2 -1.9931916596 -3.27D-02 2.37D-03 5.15D-05 6.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9931968812 -5.22D-06 3.30D-05 2.68D-08 24.2 + d= 0,ls=0.0,diis 3 -1.9931968812 -5.22D-06 3.31D-05 2.68D-08 6.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9931968841 -2.94D-09 5.00D-07 1.78D-12 24.3 + d= 0,ls=0.0,diis 4 -1.9931968841 -2.94D-09 5.00D-07 1.78D-12 6.9 0.00D+00 0.00D+00 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -1.993196884111 - One electron energy = -2.421453720174 - Coulomb energy = 1.326005431022 - Exchange-Corr. energy = -0.897748594959 + Total DFT energy = -1.993196884105 + One electron energy = -2.421453720169 + Coulomb energy = 1.326005431018 + Exchange-Corr. energy = -0.897748594954 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999208730 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.144299D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.498714 1 He s 2 0.387657 1 He s - + Vector 2 Occ=1.000000D+00 E= 1.431822D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.483720 1 He s 3 -0.940621 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.543401D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.280862 1 He s 2 -1.557917 1 He s 4 -0.969245 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.622913D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.971766 1 He s 1 -1.563582 1 He s 3 -1.201558 1 He s 4 0.393131 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -27331,23 +40505,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 1.00E-3 1.75E-3 2.00E-3 1.79E-4 1.81E-4 1.82E-4 4.55E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.50E-2 1.60E-2 1.59E-2 1.59E-2 1.59E-2 1.59E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.30E-2 2.40E-2 2.50E-2 2.60E-2 2.60E-2 2.60E-2 6.50E-3 0.0 0.0 0.0 +dft:xcrho 28 34 40 0.0 1.25E-3 2.00E-3 1.06E-3 1.12E-3 1.15E-3 2.88E-5 0.0 0.0 0.0 +dft:tabcd 28 34 40 0.0 1.50E-3 3.00E-3 1.78E-3 1.81E-3 1.86E-3 4.66E-5 0.0 0.0 0.0 +dft:ebf 28 34 40 2.00E-3 3.25E-3 4.00E-3 2.09E-3 2.12E-3 2.17E-3 5.43E-5 0.0 0.0 0.0 +dft:excf 28 34 40 1.00E-2 1.12E-2 1.20E-2 1.29E-2 1.32E-2 1.36E-2 3.41E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 1.98E-4 1.99E-4 2.01E-4 2.24E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.81E-5 2.92E-5 3.12E-5 7.81E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 1.00E-3 1.75E-3 2.00E-3 6.35E-4 6.36E-4 6.36E-4 7.95E-5 0.0 0.0 0.0 +dft:diis 4 4 4 2.00E-3 2.75E-3 3.00E-3 2.35E-3 2.35E-3 2.35E-3 5.88E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.50E-2 2.57E-2 2.70E-2 2.64E-2 2.64E-2 2.64E-2 6.61E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 2.00E-3 2.50E-3 3.00E-3 1.22E-3 1.26E-3 1.29E-3 2.11E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.75E-3 3.00E-3 2.78E-3 2.79E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 4.30E-2 4.67E-2 5.00E-2 5.03E-2 5.03E-2 5.04E-2 5.04E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.00E-2 5.27E-2 5.50E-2 5.81E-2 5.81E-2 5.81E-2 5.81E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F T T T 0.000000 1.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -27366,19 +40642,22 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12g(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 0.34 Gamma : 1.52 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -27390,7 +40669,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -27405,7 +40684,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -27414,31 +40693,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-S12g (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.86124355 C8 coefficient - 1.20250451 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 0.34 - Gamma : 1.52 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -27447,103 +40707,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 6.9 + Time prior to 1st pass: 6.9 - Time after variat. SCF: 24.3 - Time prior to 1st pass: 24.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996173 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9638920980 -1.96D+00 1.86D-01 2.23D-01 24.3 + d= 0,ls=0.0,diis 1 -1.9638920941 -1.96D+00 1.86D-01 2.23D-01 6.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9967177151 -3.28D-02 5.76D-03 3.24D-04 24.4 + d= 0,ls=0.0,diis 2 -1.9967177116 -3.28D-02 5.76D-03 3.24D-04 6.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9967553317 -3.76D-05 3.34D-05 2.78D-08 24.4 + d= 0,ls=0.0,diis 3 -1.9967553317 -3.76D-05 3.34D-05 2.78D-08 6.9 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9967553334 -1.64D-09 2.95D-07 4.73D-11 24.5 + d= 0,ls=0.0,diis 4 -1.9967553334 -1.64D-09 2.95D-07 4.73D-11 7.0 0.00D+00 0.00D+00 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T Total DFT energy = -1.996755333357 - One electron energy = -2.421442338457 - Coulomb energy = 1.326043990581 - Exchange-Corr. energy = -0.901356985481 + One electron energy = -2.421442338459 + Coulomb energy = 1.326043990576 + Exchange-Corr. energy = -0.901356985473 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999208751 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.218891D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.502297 1 He s 2 0.387525 1 He s - + Vector 2 Occ=1.000000D+00 E= 9.763520D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.484145 1 He s 3 -0.938873 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.605789D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.281546 1 He s 2 -1.559059 1 He s 4 -0.969502 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.630168D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.970955 1 He s 1 -1.563602 1 He s 3 -1.200132 1 He s 4 0.392572 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -27557,23 +40821,125 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.65E-4 1.66E-4 1.67E-4 4.18E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.30E-2 2.37E-2 2.50E-2 2.48E-2 2.48E-2 2.48E-2 6.19E-3 0.0 0.0 0.0 +dft:xcrho 28 34 40 0.0 5.00E-4 1.00E-3 1.06E-3 1.11E-3 1.15E-3 2.87E-5 0.0 0.0 0.0 +dft:tabcd 28 34 40 1.00E-3 1.50E-3 2.00E-3 1.77E-3 1.81E-3 1.87E-3 4.67E-5 0.0 0.0 0.0 +dft:ebf 28 34 40 1.00E-3 1.75E-3 2.00E-3 2.08E-3 2.10E-3 2.16E-3 5.40E-5 0.0 0.0 0.0 +dft:excf 28 34 40 1.00E-2 1.17E-2 1.30E-2 1.18E-2 1.21E-2 1.25E-2 3.13E-4 0.0 0.0 0.0 +dft:diag 9 9 9 0.0 0.0 0.0 2.01E-4 2.01E-4 2.02E-4 2.24E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 2.79E-5 2.89E-5 3.10E-5 7.75E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 0.0 0.0 6.17E-4 6.20E-4 6.24E-4 7.80E-5 0.0 0.0 0.0 +dft:diis 4 4 4 0.0 7.50E-4 1.00E-3 2.37E-3 2.38E-3 2.38E-3 5.94E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.30E-2 2.37E-2 2.50E-2 2.52E-2 2.52E-2 2.52E-2 6.30E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 0.0 0.0 1.21E-3 1.25E-3 1.27E-3 2.08E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.90E-3 2.91E-3 2.91E-3 2.91E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.00E-2 5.07E-2 5.10E-2 5.44E-2 5.44E-2 5.44E-2 5.44E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.40E-2 5.57E-2 5.80E-2 6.13E-2 6.13E-2 6.13E-2 6.13E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.43D-04s - Task times cpu: 0.2s wall: 0.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F T T T 0.000000 1.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -27592,19 +40958,22 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12h(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Range-Separation Parameters --------------------------- Alpha : 0.25 Beta : 0.11 Gamma : 0.49 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -27616,7 +40985,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -27631,7 +41000,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -27640,31 +41009,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-S12h (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.37999939 C8 coefficient - 1.08034183 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - - Range-Separation Parameters - --------------------------- - Alpha : 0.25 - Beta : 0.11 - Gamma : 0.49 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2.86104912 - + Non-variational initial energy ------------------------------ @@ -27673,103 +41023,107 @@ set dft:direct F 2-e energy = 1.025207 HOMO = -0.917921 LUMO = 0.533533 + + Time after variat. SCF: 7.0 + Time prior to 1st pass: 7.0 - Time after variat. SCF: 24.5 - Time prior to 1st pass: 24.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996173 + Heap Space remaining (MW): 13.07 13069953 Stack Space remaining (MW): 13.11 13107061 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1.9617831105 -1.96D+00 1.88D-01 2.24D-01 24.5 + d= 0,ls=0.0,diis 1 -1.9617831066 -1.96D+00 1.88D-01 2.24D-01 7.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 2 -1.9945674228 -3.28D-02 5.18D-03 2.52D-04 24.6 + d= 0,ls=0.0,diis 2 -1.9945674194 -3.28D-02 5.18D-03 2.52D-04 7.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 3 -1.9945981907 -3.08D-05 1.70D-05 7.39D-09 24.6 + d= 0,ls=0.0,diis 3 -1.9945981907 -3.08D-05 1.70D-05 7.39D-09 7.0 0.00D+00 0.00D+00 - d= 0,ls=0.0,diis 4 -1.9945981911 -4.01D-10 2.60D-07 7.91D-12 24.7 + d= 0,ls=0.0,diis 4 -1.9945981911 -4.01D-10 2.60D-07 7.91D-12 7.0 0.00D+00 0.00D+00 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T Total DFT energy = -1.994598191084 - One electron energy = -2.421574121007 - Coulomb energy = 1.326103868270 - Exchange-Corr. energy = -0.899127938347 + One electron energy = -2.421574121012 + Coulomb energy = 1.326103868269 + Exchange-Corr. energy = -0.899127938341 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 1.999999209399 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.213506D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.503043 1 He s 2 0.386063 1 He s - + Vector 2 Occ=1.000000D+00 E= 9.705245D-02 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.483476 1 He s 3 -0.938038 1 He s - + Vector 3 Occ=0.000000D+00 E= 2.599589D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.281491 1 He s 2 -1.558659 1 He s 4 -0.970363 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.631638D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.971504 1 He s 1 -1.563537 1 He s 3 -1.200577 1 He s 4 0.392755 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534436 1 He s 2 0.393903 1 He s - + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.425783 1 He s 3 -0.779137 1 He s 2 -0.179463 1 He s - + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.326776 1 He s 2 -1.542767 1 He s 4 -1.055360 1 He s - + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.976638 1 He s 1 -1.563709 1 He s 3 -1.213669 1 He s 4 0.400374 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -27783,9 +41137,44 @@ set dft:direct F Expectation value of S2: -------------------------- = 2.0000 (Exact = 2.0000) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 4 4 4 0.0 0.0 0.0 1.66E-4 1.67E-4 1.68E-4 4.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.40E-2 1.45E-2 1.50E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +dft: xc 4 4 4 2.20E-2 2.40E-2 2.50E-2 2.51E-2 2.51E-2 2.51E-2 6.27E-3 0.0 0.0 0.0 +dft:xcrho 28 34 40 1.00E-3 1.50E-3 2.00E-3 1.07E-3 1.11E-3 1.15E-3 2.87E-5 0.0 0.0 0.0 +dft:tabcd 28 34 40 1.00E-3 1.50E-3 2.00E-3 1.76E-3 1.81E-3 1.87E-3 4.68E-5 0.0 0.0 0.0 +dft:ebf 28 34 40 9.99E-4 3.25E-3 5.00E-3 2.08E-3 2.11E-3 2.17E-3 5.42E-5 0.0 0.0 0.0 +dft:excf 28 34 40 1.10E-2 1.25E-2 1.40E-2 1.17E-2 1.20E-2 1.24E-2 3.09E-4 0.0 0.0 0.0 +dft:diag 9 9 9 1.00E-3 1.00E-3 1.00E-3 2.06E-4 2.08E-4 2.08E-4 2.31E-5 0.0 0.0 0.0 +dft:vcoul 4 4 4 0.0 0.0 0.0 3.00E-5 3.19E-5 3.53E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 8 8 8 0.0 5.00E-4 1.00E-3 6.25E-4 6.27E-4 6.28E-4 7.85E-5 0.0 0.0 0.0 +dft:diis 4 4 4 1.00E-3 1.50E-3 2.00E-3 2.35E-3 2.35E-3 2.35E-3 5.88E-4 0.0 0.0 0.0 +dft:fockb 4 4 4 2.20E-2 2.40E-2 2.50E-2 2.55E-2 2.55E-2 2.55E-2 6.38E-3 0.0 0.0 0.0 +dft:dgemm 61 61 61 0.0 5.00E-4 1.00E-3 1.21E-3 1.25E-3 1.27E-3 2.09E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 2.90E-3 2.90E-3 2.90E-3 2.90E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.00E-2 5.10E-2 5.30E-2 5.46E-2 5.46E-2 5.46E-2 5.46E-2 0.0 0.0 0.0 +dft:total 1 1 1 5.50E-2 5.67E-2 6.00E-2 6.18E-2 6.18E-2 6.18E-2 6.18E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.38D+02 + with a timing overhead of 1.19D-04s - Task times cpu: 0.2s wall: 0.2s + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -27796,11 +41185,12 @@ set dft:direct F ------------------------------ create destroy get put acc scatter gather read&inc -calls: 2.21e+04 2.21e+04 8.79e+04 3.86e+04 4.01e+04 0 0 1.26e+04 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 8.92e+06 2.88e+06 5.14e+06 0.00e+00 0.00e+00 1.00e+05 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +calls: 2.23e+04 2.23e+04 5.82e+04 2.57e+04 1.98e+04 0 0 4593 +number of processes/call 1.13e+00 1.15e+00 1.33e+00 0.00e+00 0.00e+00 +bytes total: 6.13e+06 2.30e+06 2.53e+06 0.00e+00 0.00e+00 3.67e+04 +bytes remote: 2.46e+05 1.23e+05 2.08e+05 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 8320 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -27809,25 +41199,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 23 49 + maximum number of blocks 23 54 current total bytes 0 0 - maximum total bytes 1938264 22509680 - maximum total K-bytes 1939 22510 + maximum total bytes 1348392 22509680 + maximum total K-bytes 1349 22510 maximum total M-bytes 2 23 - - - NWChem Input Module - ------------------- - - - - - + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong @@ -27835,23 +41218,25 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- + + AUTHORS + ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, - J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, + S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. Wong, Z. Zhang. + A. T. Wong, Z. Zhang. - Total times cpu: 24.7s wall: 25.1s + Total times cpu: 7.0s wall: 9.3s diff --git a/QA/tests/nwxc_nwdft_4as/nwxc_nwdft_4as.nw b/QA/tests/nwxc_nwdft_4as/nwxc_nwdft_4as.nw index 664161b96a..b221535554 100644 --- a/QA/tests/nwxc_nwdft_4as/nwxc_nwdft_4as.nw +++ b/QA/tests/nwxc_nwdft_4as/nwxc_nwdft_4as.nw @@ -55,6 +55,7 @@ end # LDA exchange +set "dft:pstat" T dft mult 4 odft @@ -209,7 +210,7 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs dft mult 4 @@ -385,7 +386,7 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs # meta-GGA exchange @@ -1130,7 +1131,7 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs dft mult 4 @@ -1209,4 +1210,4 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs diff --git a/QA/tests/nwxc_nwdft_4as/nwxc_nwdft_4as.out b/QA/tests/nwxc_nwdft_4as/nwxc_nwdft_4as.out index 5f07116ec0..561462def7 100644 --- a/QA/tests/nwxc_nwdft_4as/nwxc_nwdft_4as.out +++ b/QA/tests/nwxc_nwdft_4as/nwxc_nwdft_4as.out @@ -1,6 +1,6 @@ + argument 1 = nwxc_nwdft_4as.nw All connections between all procs tested: SUCCESS - argument 1 = tests/nwxc_nwdft_4as/nwxc_nwdft_4as.nw - + ============================== echo of input deck ============================== @@ -61,6 +61,7 @@ end # LDA exchange +set "dft:pstat" T dft mult 4 odft @@ -71,6 +72,14 @@ task dft energy # GGA exchange +dft + mult 4 + odft + vectors input atomic + xc becke86b +end +task dft energy + dft mult 4 odft @@ -180,8 +189,8 @@ dft mult 4 odft vectors input atomic - xc xbnl07 -# cam 0.5 cam_alpha 0.0 cam_beta 1.0 + xc xbnl07 hfexch + cam 0.5 cam_alpha 0.0 cam_beta 1.0 end task dft energy @@ -190,8 +199,8 @@ dft odft direct vectors input atomic - xc xcamb88 -# cam 0.33 cam_alpha 0.19 cam_beta 0.46 + xc xcamb88 hfexch + cam 0.33 cam_alpha 0.19 cam_beta 0.46 end task dft energy @@ -200,12 +209,12 @@ dft odft direct vectors input atomic - xc xcamlsd -# cam 0.3 cam_alpha 0.5 cam_beta 0.5 + xc xcamlsd hfexch + cam 0.3 cam_alpha 0.5 cam_beta 0.5 end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F #unset int:cando_txs @@ -261,7 +270,7 @@ dft mult 4 odft vectors input atomic - xc xrevpbe + xc revpbe end task dft energy @@ -269,7 +278,7 @@ dft mult 4 odft vectors input atomic - xc xrpbe + xc rpbe end task dft energy @@ -366,8 +375,8 @@ dft mult 4 odft vectors input atomic - xc xm11 -# cam 0.25 cam_alpha 0.428 cam_beta 0.572 + xc xm11 hfexch + cam 0.25 cam_alpha 0.428 cam_beta 0.572 end task dft energy @@ -377,11 +386,11 @@ dft odft vectors input atomic xc xwpbe 1.00 hfexch 1.00 -# cam 0.3 cam_alpha 0.00 cam_beta 1.00 + cam 0.3 cam_alpha 0.00 cam_beta 1.00 end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F #unset int:cando_txs @@ -905,7 +914,7 @@ dft mult 4 odft vectors input atomic - xc revpbe + xc revpbe cpbe96 end task dft energy @@ -913,7 +922,7 @@ dft mult 4 odft vectors input atomic - xc rpbe + xc rpbe cpbe96 end task dft energy @@ -1126,7 +1135,7 @@ dft end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F #unset int:cando_txs @@ -1213,26 +1222,26 @@ set dft:direct F - - + + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + Copyright (c) 1994-2013 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -1249,19 +1258,19 @@ set dft:direct F --------------- hostname = arcen - program = ../bin/LINUX64/nwchem - date = Mon Mar 17 17:17:34 2014 + program = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../bin/LINUX64/nwchem + date = Thu May 14 18:48:08 2015 - compiled = Thu_Mar_13_19:02:23_2014 - source = /home/d3y133/nwchem-dev/nwchem-trunk + compiled = Thu_May_14_18:45:55_2015 + source = /home/d3y133/nwchem-dev/nwchem-trunk-multivar nwchem branch = Development nwchem revision = 23985 ga revision = 10292 - input = tests/nwxc_nwdft_4as/nwxc_nwdft_4as.nw + input = nwxc_nwdft_4as.nw prefix = nwxc_dat. - data base = ./nwxc_dat.db + data base = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -1279,37 +1288,37 @@ set dft:direct F Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 As 33.0000 0.00000000 0.00000000 0.00000000 - + Atomic Mass ----------- - + As 74.921600 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -1318,14 +1327,18 @@ set dft:direct F X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 1 geometry As 0.00000000 0.00000000 0.00000000 - + + library name resolved from: environment + library file name is: < + /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../src/basis/libraries/> + Basis "ao basis" -> "" (cartesian) ----- As (Arsenic) @@ -1338,42 +1351,42 @@ set dft:direct F 1 S 1.01452830E+03 -0.217866 1 S 3.26074290E+02 -0.467211 1 S 1.10865190E+02 -0.380578 - + 2 S 2.11629240E+02 -0.108605 2 S 2.48873120E+01 0.627118 2 S 1.02861900E+01 0.447301 - + 3 S 1.90905140E+01 -0.227011 3 S 3.12028380E+00 0.713782 3 S 1.27513510E+00 0.418025 - + 4 S 2.02023070E+00 -0.194486 4 S 3.03208600E-01 0.687150 - + 5 S 1.11325600E-01 1.000000 - + 6 P 1.41624090E+03 0.007956 6 P 3.34279200E+02 0.061037 6 P 1.05524000E+02 0.245493 6 P 3.78871400E+01 0.506255 - 6 P 1.39876120E+01 0.357338 - + 6 P 1.39876120E+01 0.357337 + 7 P 7.52934580E+00 -0.327580 7 P 2.96102690E+00 -0.542965 7 P 1.17062320E+00 -0.243376 - + 8 P 1.96230600E-01 -0.548795 8 P 5.25221000E-01 -0.279597 - + 9 P 7.04748000E-02 1.000000 - + 10 D 4.94288200E+01 0.063674 10 D 1.36481140E+01 0.292725 10 D 4.30529590E+00 0.523342 10 D 1.24664460E+00 0.414204 - + 11 D 2.73000000E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -1383,13 +1396,86 @@ set dft:direct F As user specified 11 29 5s4p2d - + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1407,12 +1493,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1424,7 +1509,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1439,7 +1524,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1448,17 +1533,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Slater Exchange (JC Slater, Phys.Rev. 81, 385 (1951) doi:10.1103/PhysRev.81.385) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -1467,467 +1547,582 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 - Time after variat. SCF: 0.6 - Time prior to 1st pass: 0.6 - - #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% + #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% - Integral file = ./nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = ./nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.47 12467879 + Heap Space remaining (MW): 12.89 12885689 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2229.1267392461 -2.23D+03 1.67D-02 3.11D-01 1.3 + d= 0,ls=0.0,diis 1 -2229.1267386631 -2.23D+03 1.67D-02 3.11D-01 0.3 7.77D-03 3.01D-01 - d= 0,ls=0.0,diis 2 -2229.1453483699 -1.86D-02 7.21D-03 2.63D-03 1.5 + d= 0,ls=0.0,diis 2 -2229.1453479952 -1.86D-02 7.21D-03 2.63D-03 0.3 3.98D-03 1.28D-03 - d= 0,ls=0.0,diis 3 -2229.1469507248 -1.60D-03 2.49D-03 9.96D-04 1.6 + d= 0,ls=0.0,diis 3 -2229.1469507521 -1.60D-03 2.49D-03 9.96D-04 0.3 1.25D-03 4.93D-04 - d= 0,ls=0.0,diis 4 -2229.1475897488 -6.39D-04 1.37D-04 1.75D-05 1.7 + d= 0,ls=0.0,diis 4 -2229.1475897475 -6.39D-04 1.37D-04 1.75D-05 0.3 1.13D-04 1.84D-05 - d= 0,ls=0.0,diis 5 -2229.1475948017 -5.05D-06 2.59D-06 4.40D-10 1.9 + d= 0,ls=0.0,diis 5 -2229.1475948004 -5.05D-06 2.60D-06 4.40D-10 0.4 2.25D-06 2.72D-10 - d= 0,ls=0.0,diis 6 -2229.1475948022 -4.74D-10 2.60D-07 8.36D-12 2.0 - 1.65D-07 4.02D-12 + d= 0,ls=0.0,diis 6 -2229.1475948009 -4.68D-10 2.61D-07 8.45D-12 0.4 + 1.67D-07 4.07D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2229.147594802173 - One electron energy = -3109.990454930329 - Coulomb energy = 957.420749239222 - Exchange-Corr. energy = -76.577889111065 + Total DFT energy = -2229.147594800851 + One electron energy = -3109.990454557920 + Coulomb energy = 957.420748853523 + Exchange-Corr. energy = -76.577889096454 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 33.000000012693 - Total iterative time = 1.4s - + Total iterative time = 0.2s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 5 Occ=1.000000D+00 E=-4.757393D+01 - MO Center= 5.7D-17, 4.1D-17, -1.6D-17, r^2= 1.1D-02 + MO Center= 4.9D-17, -4.0D-17, 6.4D-18, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.922740 1 As px 7 0.316917 1 As py - 8 -0.183297 1 As pz - + 6 0.906053 1 As px 7 -0.405591 1 As py + Vector 6 Occ=1.000000D+00 E=-6.711956D+00 - MO Center= 4.4D-17, 5.2D-18, 4.1D-17, r^2= 1.2D-01 + MO Center= -3.2D-16, 3.6D-17, -2.0D-16, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.129815 1 As s 2 -0.488270 1 As s - + Vector 7 Occ=1.000000D+00 E=-4.834785D+00 - MO Center= -6.8D-17, -7.9D-17, -6.4D-17, r^2= 1.3D-01 + MO Center= 3.4D-16, -1.1D-16, 6.2D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.057350 1 As py 7 0.423282 1 As py - 11 -0.210013 1 As pz - + 9 0.948042 1 As px 11 0.511576 1 As pz + 6 0.379523 1 As px 8 0.204796 1 As pz + Vector 8 Occ=1.000000D+00 E=-4.834785D+00 - MO Center= -9.7D-18, 1.7D-16, -8.7D-17, r^2= 1.3D-01 + MO Center= 1.4D-17, -2.8D-17, -5.8D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.966374 1 As px 11 0.487049 1 As pz - 6 0.386862 1 As px 8 0.194977 1 As pz - + 10 1.007975 1 As py 7 0.403516 1 As py + 11 -0.290099 1 As pz 9 0.266488 1 As px + Vector 9 Occ=1.000000D+00 E=-4.834785D+00 - MO Center= -6.3D-17, -5.8D-18, -1.6D-16, r^2= 1.3D-01 + MO Center= -2.3D-17, 4.3D-17, 2.4D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.943327 1 As pz 9 -0.477718 1 As px - 8 0.377635 1 As pz 10 0.230451 1 As py - 6 -0.191242 1 As px - + 11 0.908472 1 As pz 9 -0.448762 1 As px + 10 0.380105 1 As py 8 0.363682 1 As pz + 6 -0.179650 1 As px 7 0.152165 1 As py + Vector 10 Occ=1.000000D+00 E=-1.510533D+00 - MO Center= 2.9D-17, 3.0D-17, -1.1D-17, r^2= 1.7D-01 + MO Center= 7.1D-18, -1.4D-17, 8.2D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.872605 1 As dxx 21 -0.686359 1 As dyy - 22 0.628901 1 As dyz 23 -0.186247 1 As dzz - + 23 0.943958 1 As dzz 21 -0.631712 1 As dyy + 22 0.316271 1 As dyz 18 -0.312246 1 As dxx + 19 0.199819 1 As dxy + Vector 11 Occ=1.000000D+00 E=-1.510533D+00 - MO Center= 1.5D-17, 1.5D-17, 6.2D-17, r^2= 1.7D-01 + MO Center= -8.5D-17, 4.7D-17, 3.0D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.580371 1 As dyz 18 -0.349882 1 As dxx - 21 0.265140 1 As dyy 20 -0.152790 1 As dxz - + 18 0.871688 1 As dxx 21 -0.747262 1 As dyy + 22 -0.382466 1 As dyz 20 -0.346944 1 As dxz + Vector 12 Occ=1.000000D+00 E=-1.510533D+00 - MO Center= -2.8D-18, -1.5D-18, -6.3D-18, r^2= 1.7D-01 + MO Center= 1.5D-17, 1.0D-17, -2.5D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.646130 1 As dxz 19 0.432759 1 As dxy - 22 0.183927 1 As dyz - + 22 1.573570 1 As dyz 20 -0.412169 1 As dxz + 19 -0.388891 1 As dxy 18 0.204608 1 As dxx + 23 -0.156528 1 As dzz + Vector 13 Occ=1.000000D+00 E=-1.510533D+00 - MO Center= 5.1D-17, -1.8D-16, 5.0D-17, r^2= 1.7D-01 + MO Center= 1.0D-16, 2.7D-17, -5.4D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.652123 1 As dxy 20 -0.444085 1 As dxz - + 20 1.573123 1 As dxz 22 0.368133 1 As dyz + 19 0.287191 1 As dxy 18 0.279873 1 As dxx + 23 -0.181448 1 As dzz + Vector 14 Occ=1.000000D+00 E=-1.510533D+00 - MO Center= 2.4D-18, 1.1D-17, 3.5D-17, r^2= 1.7D-01 + MO Center= -2.9D-16, -2.6D-16, 1.3D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.967152 1 As dzz 21 -0.660176 1 As dyy - 18 -0.306976 1 As dxx - + 19 1.631090 1 As dxy 20 -0.387576 1 As dxz + 22 0.276846 1 As dyz + Vector 15 Occ=1.000000D+00 E=-5.149382D-01 - MO Center= -5.5D-16, 4.9D-16, 6.7D-16, r^2= 1.3D+00 + MO Center= -3.8D-16, -1.3D-15, -8.3D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640501 1 As s 5 0.447972 1 As s 3 -0.426420 1 As s - + Vector 16 Occ=1.000000D+00 E=-1.922174D-01 - MO Center= 4.9D-15, 2.7D-15, -5.9D-16, r^2= 2.1D+00 + MO Center= -8.2D-16, -3.0D-16, 9.8D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.766379 1 As px 15 -0.315799 1 As px - 9 -0.308179 1 As px 13 -0.220459 1 As py - + 14 0.659068 1 As pz 12 -0.347918 1 As px + 13 0.294774 1 As py 17 -0.271580 1 As pz + 11 -0.265026 1 As pz + Vector 17 Occ=1.000000D+00 E=-1.922174D-01 - MO Center= -3.5D-16, 8.5D-16, -1.2D-15, r^2= 2.1D+00 + MO Center= 6.6D-16, -2.8D-16, -4.1D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.632256 1 As py 14 -0.436877 1 As pz - 16 -0.260532 1 As py 10 -0.254245 1 As py - 12 0.227376 1 As px 17 0.180023 1 As pz - 11 0.175678 1 As pz - + 12 0.708207 1 As px 14 0.375157 1 As pz + 15 -0.291829 1 As px 9 -0.284787 1 As px + 17 -0.154590 1 As pz 11 -0.150859 1 As pz + Vector 18 Occ=1.000000D+00 E=-1.922174D-01 - MO Center= -3.4D-16, 2.7D-16, 2.1D-16, r^2= 2.1D+00 + MO Center= 2.8D-16, -3.0D-16, -4.4D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.667141 1 As pz 13 0.440408 1 As py - 17 -0.274907 1 As pz 11 -0.268273 1 As pz - 16 -0.181478 1 As py 10 -0.177098 1 As py - + 13 0.745258 1 As py 16 -0.307096 1 As py + 10 -0.299685 1 As py 14 -0.259221 1 As pz + Vector 19 Occ=0.000000D+00 E= 1.624732D-01 - MO Center= -4.9D-14, 8.3D-15, -4.7D-14, r^2= 4.1D+00 + MO Center= -1.4D-14, 1.2D-14, -8.8D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.085572 1 As s 4 -1.749414 1 As s 24 -0.573395 1 As dxx 27 -0.573395 1 As dyy 29 -0.573395 1 As dzz - + Vector 20 Occ=0.000000D+00 E= 1.713463D-01 - MO Center= 5.4D-14, 5.7D-15, 7.8D-15, r^2= 5.4D+00 + MO Center= 3.9D-14, -2.2D-14, 7.1D-14, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.256999 1 As px 12 1.127321 1 As px - 9 -0.314825 1 As px 17 0.180194 1 As pz - 14 0.161604 1 As pz - + 17 1.080522 1 As pz 14 0.969050 1 As pz + 15 0.591167 1 As px 12 0.530179 1 As px + 16 -0.335095 1 As py 13 -0.300525 1 As py + 11 -0.270625 1 As pz + Vector 21 Occ=0.000000D+00 E= 1.713463D-01 - MO Center= -5.2D-15, -6.8D-15, 4.0D-14, r^2= 5.4D+00 + MO Center= -1.2D-16, -2.6D-16, -7.1D-17, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.257611 1 As pz 14 1.127869 1 As pz - 11 -0.314979 1 As pz 15 -0.165604 1 As px - + 16 1.149485 1 As py 13 1.030898 1 As py + 15 0.552296 1 As px 12 0.495318 1 As px + 10 -0.287898 1 As py + Vector 22 Occ=0.000000D+00 E= 1.713463D-01 - MO Center= 1.0D-15, -9.3D-15, -1.6D-15, r^2= 5.4D+00 + MO Center= -2.5D-14, 1.1D-14, 1.7D-14, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.261836 1 As py 13 1.131659 1 As py - 10 -0.316037 1 As py - + 15 0.987312 1 As px 12 0.885456 1 As px + 17 -0.677361 1 As pz 14 -0.607481 1 As pz + 16 -0.442371 1 As py 13 -0.396734 1 As py + 9 -0.247280 1 As px 11 0.169650 1 As pz + Vector 23 Occ=0.000000D+00 E= 3.594833D-01 - MO Center= 4.4D-16, 3.8D-16, -3.1D-15, r^2= 1.8D+00 + MO Center= 7.8D-17, 4.6D-16, -2.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.318373 1 As dxz 28 1.170084 1 As dyz - 20 -0.331981 1 As dxz 22 -0.294640 1 As dyz - + 29 1.014145 1 As dzz 27 -0.604035 1 As dyy + 24 -0.410110 1 As dxx 23 -0.255373 1 As dzz + 21 0.152103 1 As dyy + Vector 24 Occ=0.000000D+00 E= 3.594833D-01 - MO Center= 2.6D-16, -1.7D-15, 4.3D-15, r^2= 1.8D+00 + MO Center= 1.3D-16, 9.8D-16, 1.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.183251 1 As dyz 26 -1.075266 1 As dxz - 25 0.689781 1 As dxy 22 -0.297956 1 As dyz - 20 0.270764 1 As dxz 19 -0.173695 1 As dxy - 27 -0.161076 1 As dyy - + 24 0.933885 1 As dxx 27 -0.821353 1 As dyy + 18 -0.235163 1 As dxx 21 0.206826 1 As dyy + Vector 25 Occ=0.000000D+00 E= 3.594833D-01 - MO Center= 2.5D-16, 2.1D-16, -3.3D-17, r^2= 1.8D+00 + MO Center= 2.3D-16, 5.0D-17, -5.8D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.587240 1 As dxy 26 0.425482 1 As dxz - 28 -0.410552 1 As dyz 19 -0.399685 1 As dxy - 29 -0.269436 1 As dzz 27 0.233735 1 As dyy - + 26 1.312426 1 As dxz 25 -1.181755 1 As dxy + 20 -0.330483 1 As dxz 19 0.297579 1 As dxy + Vector 26 Occ=0.000000D+00 E= 3.594833D-01 - MO Center= -3.0D-16, 7.4D-16, -3.2D-16, r^2= 1.8D+00 + MO Center= -5.3D-17, 3.1D-16, 2.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.878331 1 As dzz 27 -0.774201 1 As dyy - 28 -0.426878 1 As dyz 25 0.360205 1 As dxy - 26 0.224856 1 As dxz 23 -0.221174 1 As dzz - 21 0.194953 1 As dyy - + 28 1.680292 1 As dyz 22 -0.423116 1 As dyz + 25 -0.420663 1 As dxy 26 -0.352180 1 As dxz + Vector 27 Occ=0.000000D+00 E= 3.594833D-01 - MO Center= -4.7D-15, -1.1D-15, -4.1D-16, r^2= 1.8D+00 + MO Center= 6.3D-16, 5.5D-16, 4.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.014387 1 As dxx 27 -0.596732 1 As dyy - 29 -0.417655 1 As dzz 18 -0.255434 1 As dxx - 21 0.150264 1 As dyy - + 25 1.244871 1 As dxy 26 1.128851 1 As dxz + 28 0.547820 1 As dyz 19 -0.313472 1 As dxy + 20 -0.284257 1 As dxz + Vector 28 Occ=0.000000D+00 E= 1.138657D+00 - MO Center= 1.5D-16, -2.3D-18, 1.8D-16, r^2= 2.6D+00 + MO Center= -7.6D-18, -3.3D-16, 1.8D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.453685 1 As s 24 -1.822797 1 As dxx 27 -1.822797 1 As dyy 29 -1.822797 1 As dzz 4 0.757801 1 As s 3 -0.633973 1 As s 2 0.181022 1 As s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 5 Occ=1.000000D+00 E=-4.756974D+01 - MO Center= 1.3D-17, -2.3D-17, -1.4D-17, r^2= 1.1D-02 + MO Center= -3.6D-17, 6.7D-19, -7.8D-18, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.769897 1 As px 8 -0.624047 1 As pz - + 6 0.746657 1 As px 8 0.621142 1 As pz + 7 -0.205362 1 As py + Vector 6 Occ=1.000000D+00 E=-6.705330D+00 - MO Center= -7.5D-17, -3.2D-17, -1.8D-16, r^2= 1.2D-01 + MO Center= 4.9D-17, 2.5D-17, -2.4D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.130561 1 As s 2 -0.488529 1 As s - + Vector 7 Occ=1.000000D+00 E=-4.827013D+00 - MO Center= 3.0D-17, 2.3D-16, 8.1D-17, r^2= 1.3D-01 + MO Center= 1.1D-16, 6.0D-17, 7.6D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.992933 1 As py 7 0.397429 1 As py - 9 0.361751 1 As px 11 0.237058 1 As pz - + 9 0.930912 1 As px 11 0.482276 1 As pz + 6 0.372605 1 As px 10 0.271640 1 As py + 8 0.193035 1 As pz + Vector 8 Occ=1.000000D+00 E=-4.827013D+00 - MO Center= -1.0D-16, -7.8D-17, -4.5D-17, r^2= 1.3D-01 + MO Center= -1.6D-17, 6.9D-17, 3.3D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.953113 1 As px 11 -0.455741 1 As pz - 6 0.381491 1 As px 10 -0.238437 1 As py - 8 -0.182414 1 As pz - + 11 0.889642 1 As pz 10 -0.537678 1 As py + 8 0.356086 1 As pz 9 -0.304001 1 As px + 7 -0.215210 1 As py + Vector 9 Occ=1.000000D+00 E=-4.827013D+00 - MO Center= -7.9D-18, 4.7D-19, 5.1D-16, r^2= 1.3D-01 + MO Center= -4.1D-17, 1.9D-16, -1.8D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.953457 1 As pz 8 0.381628 1 As pz - 9 0.365635 1 As px 10 -0.360844 1 As py - + 10 0.900050 1 As py 9 -0.462561 1 As px + 11 0.385907 1 As pz 7 0.360252 1 As py + 6 -0.185143 1 As px 8 0.154462 1 As pz + Vector 10 Occ=1.000000D+00 E=-1.497555D+00 - MO Center= 3.4D-17, 5.9D-17, -1.2D-16, r^2= 1.6D-01 + MO Center= -2.8D-18, -5.3D-17, -2.5D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.643905 1 As dyz 19 -0.457481 1 As dxy - + 21 0.862405 1 As dyy 23 -0.826815 1 As dzz + 22 0.272107 1 As dyz + Vector 11 Occ=1.000000D+00 E=-1.497555D+00 - MO Center= -1.0D-16, -1.4D-17, 1.6D-17, r^2= 1.6D-01 + MO Center= -1.3D-16, 7.2D-17, -1.2D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.670577 1 As dxz 19 0.242137 1 As dxy - 22 0.211521 1 As dyz - + 18 0.970917 1 As dxx 23 -0.533565 1 As dzz + 21 -0.437353 1 As dyy 20 0.282267 1 As dxz + 22 -0.159053 1 As dyz + Vector 12 Occ=1.000000D+00 E=-1.497555D+00 - MO Center= 2.5D-16, 4.3D-17, 2.6D-17, r^2= 1.6D-01 + MO Center= 9.0D-17, -2.3D-17, 3.5D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.937621 1 As dxx 21 -0.649883 1 As dyy - 23 -0.287738 1 As dzz 20 0.282131 1 As dxz - 19 -0.249359 1 As dxy 22 -0.191384 1 As dyz - + 20 1.618423 1 As dxz 19 -0.483038 1 As dxy + 18 -0.172464 1 As dxx + Vector 13 Occ=1.000000D+00 E=-1.497555D+00 - MO Center= -2.1D-16, 4.3D-17, -5.2D-17, r^2= 1.6D-01 + MO Center= 2.3D-17, -1.6D-16, 4.9D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.617653 1 As dxy 22 0.403679 1 As dyz - 20 -0.240933 1 As dxz 18 0.183182 1 As dxx - + 22 1.167077 1 As dyz 19 1.157795 1 As dxy + 20 0.406038 1 As dxz 21 -0.161115 1 As dyy + Vector 14 Occ=1.000000D+00 E=-1.497555D+00 - MO Center= 2.9D-17, -2.4D-17, -7.1D-17, r^2= 1.6D-01 + MO Center= -1.2D-16, -2.0D-16, 2.0D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.947189 1 As dzz 21 -0.724448 1 As dyy - 18 -0.222740 1 As dxx - + 22 -1.218011 1 As dyz 19 1.163381 1 As dxy + 20 0.287170 1 As dxz + Vector 15 Occ=1.000000D+00 E=-4.118560D-01 - MO Center= -5.3D-16, 2.7D-16, 3.5D-16, r^2= 1.2D+00 + MO Center= -5.5D-16, -1.7D-15, -8.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.660232 1 As s 5 0.492949 1 As s 3 -0.447075 1 As s - - Vector 16 Occ=0.000000D+00 E=-8.478066D-02 - MO Center= 2.6D-15, -4.8D-16, 5.0D-15, r^2= 2.3D+00 + + Vector 16 Occ=0.000000D+00 E=-8.478065D-02 + MO Center= 1.3D-16, -1.1D-15, -1.8D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.686374 1 As px 15 -0.332094 1 As px - 14 0.289922 1 As pz 9 -0.278547 1 As px - 13 -0.173782 1 As py - - Vector 17 Occ=0.000000D+00 E=-8.478066D-02 - MO Center= 9.6D-16, -6.1D-16, -1.2D-15, r^2= 2.3D+00 + 14 0.618778 1 As pz 12 -0.388852 1 As px + 17 -0.299389 1 As pz 11 -0.251114 1 As pz + 13 0.226435 1 As py 15 0.188142 1 As px + 9 0.157805 1 As px + + Vector 17 Occ=0.000000D+00 E=-8.478065D-02 + MO Center= 2.0D-15, 4.8D-16, 1.1D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.590485 1 As pz 13 0.468605 1 As py - 17 -0.285699 1 As pz 11 -0.239633 1 As pz - 16 -0.226729 1 As py 10 -0.190171 1 As py - - Vector 18 Occ=0.000000D+00 E=-8.478066D-02 - MO Center= -4.4D-16, -5.8D-17, 1.9D-16, r^2= 2.3D+00 + 12 0.658525 1 As px 14 0.373906 1 As pz + 15 -0.318620 1 As px 9 -0.267245 1 As px + 17 -0.180910 1 As pz 11 -0.151740 1 As pz + + Vector 18 Occ=0.000000D+00 E=-8.478065D-02 + MO Center= -1.8D-15, 2.1D-16, -1.8D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.579287 1 As py 14 -0.390688 1 As pz - 12 0.311694 1 As px 16 -0.280282 1 As py - 10 -0.235088 1 As py 17 0.189030 1 As pz - 11 0.158550 1 As pz 15 -0.150810 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.412302D-01 - MO Center= 2.3D-15, -1.0D-16, 1.4D-16, r^2= 5.3D+00 + 13 0.722626 1 As py 16 -0.349635 1 As py + 10 -0.293259 1 As py 14 -0.250345 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.412303D-01 + MO Center= 2.7D-15, -9.0D-15, -3.6D-14, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.254565 1 As px 12 1.159323 1 As px - 9 -0.325620 1 As px 17 -0.158234 1 As pz - - Vector 20 Occ=0.000000D+00 E= 2.412302D-01 - MO Center= 1.2D-14, -2.2D-14, 1.0D-13, r^2= 5.3D+00 + 17 1.223521 1 As pz 14 1.130635 1 As pz + 11 -0.317563 1 As pz 16 0.308401 1 As py + 13 0.284988 1 As py + + Vector 20 Occ=0.000000D+00 E= 2.412303D-01 + MO Center= -9.2D-15, -1.7D-14, 3.3D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.227293 1 As pz 14 1.134121 1 As pz - 11 -0.318542 1 As pz 16 -0.272517 1 As py - 13 -0.251829 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.412302D-01 - MO Center= 8.2D-15, 1.2D-13, 2.7D-14, r^2= 5.3D+00 + 16 1.093574 1 As py 13 1.010554 1 As py + 15 0.594103 1 As px 12 0.549000 1 As px + 10 -0.283835 1 As py 17 -0.229045 1 As pz + 14 -0.211657 1 As pz 9 -0.154198 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.412303D-01 + MO Center= -3.0D-14, 1.5D-14, -6.3D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.234790 1 As py 13 1.141049 1 As py - 10 -0.320488 1 As py 17 0.264648 1 As pz - 14 0.244557 1 As pz - + 15 1.113174 1 As px 12 1.028665 1 As px + 16 -0.557053 1 As py 13 -0.514764 1 As py + 9 -0.288922 1 As px 17 0.227728 1 As pz + 14 0.210440 1 As pz + Vector 22 Occ=0.000000D+00 E= 2.466751D-01 - MO Center= -2.2D-14, -1.0D-13, -1.3D-13, r^2= 4.1D+00 + MO Center= 3.4D-14, 1.0D-14, 3.8D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.110169 1 As s 4 -1.736665 1 As s 24 -0.585752 1 As dxx 27 -0.585752 1 As dyy 29 -0.585752 1 As dzz - + Vector 23 Occ=0.000000D+00 E= 4.785801D-01 - MO Center= -6.3D-16, 7.4D-17, 2.1D-16, r^2= 1.8D+00 + MO Center= -2.4D-16, 1.5D-15, 9.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.824895 1 As dxx 29 -0.753677 1 As dzz - 28 -0.659067 1 As dyz 26 0.315205 1 As dxz - 25 0.295459 1 As dxy 18 -0.201068 1 As dxx - 23 0.183709 1 As dzz 22 0.160648 1 As dyz - + 27 0.998648 1 As dyy 29 -0.507932 1 As dzz + 24 -0.490716 1 As dxx 26 0.360811 1 As dxz + 21 -0.243421 1 As dyy + Vector 24 Occ=0.000000D+00 E= 4.785801D-01 - MO Center= -1.9D-15, -4.5D-16, -5.7D-15, r^2= 1.8D+00 + MO Center= 7.0D-16, 2.9D-18, -7.7D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.720148 1 As dxz 20 -0.419286 1 As dxz - 28 0.357816 1 As dyz - + 24 0.889600 1 As dxx 29 -0.874945 1 As dzz + 18 -0.216840 1 As dxx 23 0.213268 1 As dzz + Vector 25 Occ=0.000000D+00 E= 4.785801D-01 - MO Center= -5.6D-16, 2.6D-17, -5.1D-16, r^2= 1.8D+00 + MO Center= -5.8D-16, 1.1D-15, -3.0D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.163599 1 As dxy 28 0.929329 1 As dyz - 27 0.524876 1 As dyy 29 -0.394838 1 As dzz - 19 -0.283627 1 As dxy 22 -0.226524 1 As dyz - + 28 1.429834 1 As dyz 26 -0.978624 1 As dxz + 22 -0.348522 1 As dyz 25 0.307742 1 As dxy + 20 0.238540 1 As dxz + Vector 26 Occ=0.000000D+00 E= 4.785801D-01 - MO Center= 3.4D-16, 1.0D-16, -6.0D-17, r^2= 1.8D+00 + MO Center= 4.2D-16, -1.2D-16, 5.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.292712 1 As dxy 28 -0.778841 1 As dyz - 29 0.509178 1 As dzz 27 -0.382052 1 As dyy - 19 -0.315099 1 As dxy 22 0.189843 1 As dyz - + 26 1.190904 1 As dxz 25 1.121305 1 As dxy + 28 0.604664 1 As dyz 20 -0.290283 1 As dxz + 19 -0.273318 1 As dxy 27 -0.169540 1 As dyy + Vector 27 Occ=0.000000D+00 E= 4.785801D-01 - MO Center= -2.5D-16, 6.1D-16, -1.4D-16, r^2= 1.8D+00 + MO Center= 2.1D-15, 1.4D-15, -5.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.046651 1 As dyz 27 -0.784328 1 As dyy - 24 0.567996 1 As dxx 22 -0.255121 1 As dyz - 26 -0.219777 1 As dxz 29 0.216332 1 As dzz - 21 0.191180 1 As dyy - + 25 1.331894 1 As dxy 28 -0.838730 1 As dyz + 26 -0.786853 1 As dxz 19 -0.324649 1 As dxy + 22 0.204441 1 As dyz 20 0.191796 1 As dxz + Vector 28 Occ=0.000000D+00 E= 1.220338D+00 - MO Center= -1.1D-16, -3.0D-16, -1.8D-16, r^2= 2.6D+00 + MO Center= 7.9D-17, -2.1D-16, 2.4D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.426801 1 As s 24 -1.818887 1 As dxx 27 -1.818887 1 As dyy 29 -1.818887 1 As dzz 4 0.754121 1 As s 3 -0.627834 1 As s 2 0.178465 1 As s - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 7 9 8 12 - overlap 1.000 1.000 0.849 0.836 0.855 1.000 0.883 0.695 0.802 0.857 + beta 1 2 4 3 5 6 7 8 9 10 + overlap 1.000 1.000 0.847 0.917 0.775 1.000 0.940 0.752 0.768 0.857 alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 11 13 14 15 16 18 17 22 19 - overlap 0.878 0.986 0.959 0.996 1.000 0.958 0.991 0.966 1.000 0.954 + beta 11 14 12 13 15 16 17 18 22 19 + overlap 0.830 0.856 0.765 0.681 1.000 0.994 0.988 0.989 1.000 0.719 alpha 21 22 23 24 25 26 27 28 29 - beta 20 21 24 27 26 26 23 28 29 - overlap 0.964 0.977 0.863 0.606 0.623 0.745 0.777 1.000 1.000 + beta 20 21 24 23 27 25 26 28 29 + overlap 0.973 0.737 0.794 0.774 0.824 0.835 0.984 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7507 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.93E-4 2.94E-4 2.96E-4 4.94E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.12 0.13 0.14 0.15 0.15 0.15 0.15 0.0 0.0 0.0 +dft: xc 6 6 6 0.19 0.19 0.20 0.20 0.20 0.20 3.35E-2 0.0 0.0 0.0 +dft:xcrho 42 63 78 3.80E-2 4.05E-2 4.30E-2 3.84E-2 3.95E-2 4.08E-2 5.23E-4 0.0 0.0 0.0 +dft:tabcd 42 63 78 2.70E-2 2.90E-2 3.10E-2 2.84E-2 2.96E-2 3.07E-2 3.93E-4 0.0 0.0 0.0 +dft:ebf 42 63 78 1.10E-2 1.30E-2 1.50E-2 1.39E-2 1.45E-2 1.49E-2 1.92E-4 0.0 0.0 0.0 +dft:excf 42 63 78 0.0 1.25E-3 2.00E-3 1.86E-3 1.87E-3 1.88E-3 2.41E-5 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 1.83E-3 1.84E-3 1.84E-3 1.42E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.65E-5 4.83E-5 5.27E-5 8.78E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.49E-3 1.49E-3 1.49E-3 1.24E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.50E-3 6.00E-3 5.31E-3 5.31E-3 5.32E-3 8.86E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.19 0.19 0.20 0.20 0.20 0.20 3.36E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.00E-3 2.00E-3 3.78E-3 3.88E-3 3.92E-3 4.31E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 1.07E-2 1.30E-2 1.33E-2 1.33E-2 1.33E-2 1.33E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.33 0.35 0.36 0.38 0.38 0.38 0.38 0.0 0.0 0.0 +dft:total 1 1 1 0.35 0.37 0.39 0.41 0.41 0.41 0.41 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.01D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 2.0s wall: 2.0s - - + Task times cpu: 0.4s wall: 0.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F T T F 0.000000 1.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1945,12 +2140,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1986 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -1962,7 +2156,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1977,7 +2171,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1986,17 +2180,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Becke88 Exchange (AD Becke, Phys.Rev.A 38, 3098 (1988) doi:10.1103/PhysRevA.38.3098) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -2005,419 +2194,3652 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.6 - Time after variat. SCF: 2.6 - Time prior to 1st pass: 2.6 - - #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% + #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% - Integral file = ./nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = ./nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.47 12467879 + Heap Space remaining (MW): 12.89 12885689 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2233.8426745765 -2.23D+03 1.70D-02 9.25D-02 3.6 + d= 0,ls=0.0,diis 1 -2233.8515974688 -2.23D+03 1.68D-02 8.54D-02 0.7 + 7.55D-03 7.50D-02 + d= 0,ls=0.0,diis 2 -2233.8670785909 -1.55D-02 7.36D-03 2.88D-03 0.8 + 4.31D-03 1.32D-03 + d= 0,ls=0.0,diis 3 -2233.8689116437 -1.83D-03 2.35D-03 1.10D-03 0.8 + 1.24D-03 6.15D-04 + d= 0,ls=0.0,diis 4 -2233.8695809923 -6.69D-04 9.53D-05 4.72D-06 0.9 + 7.29D-05 5.08D-06 + d= 0,ls=0.0,diis 5 -2233.8695825098 -1.52D-06 2.69D-06 1.18D-09 1.0 + 4.09D-06 8.50D-10 + d= 0,ls=0.0,diis 6 -2233.8695825109 -1.11D-09 1.01D-07 8.99D-13 1.0 + 3.11D-08 1.48D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2233.869582510935 + One electron energy = -3110.274452108646 + Coulomb energy = 957.726978691443 + Exchange-Corr. energy = -81.322109093732 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000012645 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.766655D+01 + MO Center= 1.2D-17, -2.6D-17, -1.3D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.670203 1 As px 7 -0.659241 1 As py + 8 -0.320068 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.760598D+00 + MO Center= 5.2D-17, 5.4D-17, -1.2D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.128267 1 As s 2 -0.488231 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.865560D+00 + MO Center= 1.3D-17, 1.0D-16, 2.9D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.899180 1 As py 11 -0.603858 1 As pz + 7 0.359258 1 As py 8 -0.241265 1 As pz + + Vector 8 Occ=1.000000D+00 E=-4.865560D+00 + MO Center= -5.2D-17, -9.2D-17, 5.6D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.869741 1 As pz 10 0.583499 1 As py + 8 0.347496 1 As pz 9 0.276140 1 As px + 7 0.233131 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.865560D+00 + MO Center= -1.9D-16, 1.2D-16, -1.0D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.047338 1 As px 6 0.418453 1 As px + 11 -0.228210 1 As pz 10 -0.155490 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.522079D+00 + MO Center= 1.4D-16, 3.3D-17, -2.0D-16, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.858891 1 As dxx 23 -0.769962 1 As dzz + 19 0.502381 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-1.522079D+00 + MO Center= -4.7D-17, -1.1D-16, 1.2D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.934474 1 As dyy 23 -0.615136 1 As dzz + 19 -0.468214 1 As dxy 18 -0.319338 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-1.522079D+00 + MO Center= -1.3D-17, 1.3D-16, -1.6D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.433515 1 As dxy 22 -0.601867 1 As dyz + 18 -0.341297 1 As dxx 20 -0.314718 1 As dxz + 21 0.304120 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-1.522079D+00 + MO Center= 1.1D-17, 3.6D-17, -2.4D-19, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.600462 1 As dyz 19 0.550588 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.522079D+00 + MO Center= 7.9D-17, -3.2D-18, -1.2D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.680767 1 As dxz 19 0.327480 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-5.200050D-01 + MO Center= 1.4D-15, -5.8D-16, -3.6D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643710 1 As s 5 0.442797 1 As s + 3 -0.417436 1 As s + + Vector 16 Occ=1.000000D+00 E=-1.968527D-01 + MO Center= 1.8D-15, -5.3D-15, 2.3D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.759613 1 As pz 17 -0.312054 1 As pz + 11 -0.303841 1 As pz 12 -0.222686 1 As px + + Vector 17 Occ=1.000000D+00 E=-1.968527D-01 + MO Center= -1.8D-16, -6.7D-17, -1.8D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.721801 1 As py 12 -0.349215 1 As px + 16 -0.296521 1 As py 10 -0.288716 1 As py + + Vector 18 Occ=1.000000D+00 E=-1.968527D-01 + MO Center= -2.2D-15, -3.7D-16, -6.2D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.686903 1 As px 13 0.324970 1 As py + 15 -0.282184 1 As px 9 -0.274758 1 As px + 14 0.256778 1 As pz + + Vector 19 Occ=0.000000D+00 E= 1.607011D-01 + MO Center= 2.5D-13, 4.6D-15, -8.3D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.094546 1 As s 4 -1.747081 1 As s + 24 -0.577873 1 As dxx 27 -0.577873 1 As dyy + 29 -0.577873 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.642913D-01 + MO Center= -2.4D-14, 6.1D-15, -6.9D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.199940 1 As pz 14 1.075556 1 As pz + 15 0.417615 1 As px 12 0.374325 1 As px + 11 -0.298979 1 As pz + + Vector 21 Occ=0.000000D+00 E= 1.642913D-01 + MO Center= -6.6D-16, -1.4D-14, -9.1D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.270406 1 As py 13 1.138718 1 As py + 10 -0.316537 1 As py + + Vector 22 Occ=0.000000D+00 E= 1.642913D-01 + MO Center= -2.3D-13, 3.5D-15, 8.0D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.204990 1 As px 12 1.080083 1 As px + 17 -0.421250 1 As pz 14 -0.377583 1 As pz + 9 -0.300238 1 As px + + Vector 23 Occ=0.000000D+00 E= 3.537520D-01 + MO Center= -1.7D-16, -5.5D-17, -1.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.979978 1 As dzz 27 -0.725904 1 As dyy + 24 -0.254074 1 As dxx 23 -0.245272 1 As dzz + 21 0.181681 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 3.537520D-01 + MO Center= 1.2D-16, 9.8D-16, -3.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.988213 1 As dxx 27 -0.710968 1 As dyy + 29 -0.277245 1 As dzz 18 -0.247333 1 As dxx + 21 0.177943 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 3.537520D-01 + MO Center= -2.1D-16, 5.0D-16, 9.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.737609 1 As dxy 19 -0.434894 1 As dxy + 26 0.240385 1 As dxz 28 -0.214217 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.537520D-01 + MO Center= -3.4D-15, 3.5D-15, 1.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.337035 1 As dyz 26 -1.102000 1 As dxz + 22 -0.334637 1 As dyz 25 0.321893 1 As dxy + 20 0.275812 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 3.537520D-01 + MO Center= 2.1D-15, 1.8D-15, -1.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.361181 1 As dxz 28 1.124378 1 As dyz + 20 -0.340680 1 As dxz 22 -0.281412 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.132698D+00 + MO Center= 6.7D-17, -8.5D-17, 8.5D-18, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.447720 1 As s 24 -1.822400 1 As dxx + 27 -1.822400 1 As dyy 29 -1.822400 1 As dzz + 4 0.765280 1 As s 3 -0.625338 1 As s + 2 0.180556 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.766277D+01 + MO Center= 1.8D-17, 1.4D-18, -9.1D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.790917 1 As px 7 0.550324 1 As py + 8 -0.240441 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.754582D+00 + MO Center= 6.2D-17, -2.8D-17, -1.8D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.128341 1 As s 2 -0.488457 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.858573D+00 + MO Center= 4.3D-18, -5.1D-17, 3.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.039914 1 As py 7 0.415428 1 As py + 11 0.288482 1 As pz + + Vector 8 Occ=1.000000D+00 E=-4.858573D+00 + MO Center= 3.9D-17, -2.9D-18, 4.5D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.908175 1 As pz 9 0.557339 1 As px + 8 0.362801 1 As pz 6 0.222647 1 As px + 10 -0.198206 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.858573D+00 + MO Center= -2.9D-16, -5.8D-17, -1.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.924130 1 As px 11 -0.516420 1 As pz + 6 0.369174 1 As px 10 0.232352 1 As py + 8 -0.206301 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.510611D+00 + MO Center= 5.2D-17, -3.4D-17, 1.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.852384 1 As dxx 23 -0.753277 1 As dzz + 22 0.544103 1 As dyz 19 0.212667 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-1.510611D+00 + MO Center= -5.8D-17, -1.2D-16, 2.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.395414 1 As dxy 22 -0.971767 1 As dyz + + Vector 12 Occ=1.000000D+00 E=-1.510611D+00 + MO Center= 4.8D-17, -6.9D-17, 4.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.291290 1 As dyz 19 0.961142 1 As dxy + 23 0.305139 1 As dzz 18 -0.266567 1 As dxx + 20 0.162369 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.510611D+00 + MO Center= -1.9D-17, 1.8D-16, 5.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.980063 1 As dyy 23 -0.554128 1 As dzz + 18 -0.425934 1 As dxx 22 0.186744 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.510611D+00 + MO Center= 7.5D-17, 1.5D-18, -3.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.703776 1 As dxz 19 -0.164993 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-4.182545D-01 + MO Center= 7.3D-16, -2.7D-16, -9.9D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.649603 1 As s 5 0.520332 1 As s + 3 -0.443617 1 As s + + Vector 16 Occ=0.000000D+00 E=-9.446990D-02 + MO Center= 1.8D-15, -2.0D-15, -4.8D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.716916 1 As pz 17 -0.386366 1 As pz + 11 -0.292797 1 As pz 13 0.150278 1 As py + + Vector 17 Occ=0.000000D+00 E=-9.446990D-02 + MO Center= -1.6D-16, 3.2D-16, 1.3D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.532354 1 As py 12 -0.480980 1 As px + 16 -0.286901 1 As py 15 0.259213 1 As px + 10 -0.217420 1 As py 9 0.196438 1 As px + 14 -0.176762 1 As pz + + Vector 18 Occ=0.000000D+00 E=-9.446990D-02 + MO Center= -1.5D-16, 3.2D-15, 1.4D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.552458 1 As px 13 0.489901 1 As py + 15 -0.297735 1 As px 16 -0.264021 1 As py + 9 -0.225631 1 As px 10 -0.200081 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.254775D-01 + MO Center= 3.4D-14, -4.0D-14, -1.5D-13, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.187167 1 As pz 14 1.120288 1 As pz + 11 -0.315429 1 As pz 16 0.313385 1 As py + 13 0.295730 1 As py 15 -0.268704 1 As px + 12 -0.253567 1 As px + + Vector 20 Occ=0.000000D+00 E= 2.254775D-01 + MO Center= 1.1D-13, -4.7D-13, 1.5D-13, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.167034 1 As py 13 1.101290 1 As py + 17 -0.371891 1 As pz 14 -0.350940 1 As pz + 10 -0.310080 1 As py 15 -0.281967 1 As px + 12 -0.266082 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.254775D-01 + MO Center= -1.5D-13, -4.3D-14, -2.2D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.195019 1 As px 12 1.127698 1 As px + 16 0.345829 1 As py 13 0.326347 1 As py + 9 -0.317515 1 As px 17 0.179190 1 As pz + 14 0.169096 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.271927D-01 + MO Center= 6.8D-16, 5.5D-13, 2.4D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.122908 1 As s 4 -1.737977 1 As s + 24 -0.594273 1 As dxx 27 -0.594273 1 As dyy + 29 -0.594273 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.707249D-01 + MO Center= -1.6D-17, -1.1D-16, 6.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.889549 1 As dzz 27 0.874370 1 As dyy + 23 0.215678 1 As dzz 21 -0.211998 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 4.707249D-01 + MO Center= 2.2D-15, -1.0D-15, -4.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.008065 1 As dxx 27 -0.517390 1 As dyy + 29 -0.490676 1 As dzz 18 -0.244414 1 As dxx + 28 0.205831 1 As dyz 26 -0.185076 1 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.707249D-01 + MO Center= -4.7D-16, 4.2D-16, -8.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.297919 1 As dyz 25 1.139498 1 As dxy + 26 0.342794 1 As dxz 22 -0.314691 1 As dyz + 19 -0.276280 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 4.707249D-01 + MO Center= -7.5D-16, 4.4D-16, -1.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.610259 1 As dxz 25 -0.683726 1 As dxy + 20 -0.390420 1 As dxz 28 0.196447 1 As dyz + 19 0.165775 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.707249D-01 + MO Center= -2.2D-15, 2.1D-16, -2.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -1.167353 1 As dyz 25 1.159307 1 As dxy + 26 0.619334 1 As dxz 22 0.283034 1 As dyz + 19 -0.281083 1 As dxy 20 -0.150163 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.208538D+00 + MO Center= 2.0D-16, 4.4D-16, -6.2D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.412935 1 As s 24 -1.817442 1 As dxx + 27 -1.817442 1 As dyy 29 -1.817442 1 As dzz + 4 0.765076 1 As s 3 -0.616003 1 As s + 2 0.178361 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 7 9 10 + overlap 1.000 1.000 0.857 0.821 0.952 1.000 0.648 0.707 0.894 0.946 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 11 12 14 15 16 17 18 22 19 + overlap 0.966 0.874 0.919 0.953 1.000 0.921 0.924 0.896 1.000 0.792 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 21 23 24 27 27 26 28 29 + overlap 0.887 0.845 0.964 0.952 0.770 0.591 0.781 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7508 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.95E-4 2.97E-4 2.99E-4 4.98E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft: xc 6 6 6 0.45 0.45 0.46 0.46 0.46 0.46 7.63E-2 0.0 0.0 0.0 +dft:xcrho 48 63 72 0.11 0.11 0.12 0.11 0.11 0.12 1.65E-3 0.0 0.0 0.0 +dft:tabcd 48 63 72 0.16 0.16 0.16 0.16 0.16 0.16 2.23E-3 0.0 0.0 0.0 +dft:ebf 48 63 72 3.80E-2 4.37E-2 4.70E-2 4.54E-2 4.63E-2 4.87E-2 6.76E-4 0.0 0.0 0.0 +dft:excf 48 63 72 9.00E-3 1.07E-2 1.40E-2 1.04E-2 1.10E-2 1.17E-2 1.63E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 2.25E-3 3.00E-3 1.78E-3 1.78E-3 1.79E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.65E-5 4.83E-5 5.27E-5 8.78E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.00E-3 5.00E-3 4.80E-3 4.81E-3 4.81E-3 8.02E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.45 0.46 0.46 0.46 0.46 0.46 7.65E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.00E-3 1.00E-3 3.67E-3 3.77E-3 3.80E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.07E-2 1.20E-2 1.26E-2 1.26E-2 1.26E-2 1.26E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.60 0.61 0.61 0.61 0.61 0.61 0.61 0.0 0.0 0.0 +dft:total 1 1 1 0.63 0.63 0.63 0.64 0.64 0.64 0.64 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.01D-04s + + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 1.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 1.2 + Time prior to 1st pass: 1.2 + + #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.89 12885689 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2233.8426648405 -2.23D+03 1.70D-02 9.25D-02 1.3 7.62D-03 8.15D-02 - d= 0,ls=0.0,diis 2 -2233.8588837309 -1.62D-02 7.21D-03 2.85D-03 4.1 + d= 0,ls=0.0,diis 2 -2233.8588770995 -1.62D-02 7.21D-03 2.85D-03 1.4 4.16D-03 1.22D-03 - d= 0,ls=0.0,diis 3 -2233.8607006676 -1.82D-03 2.24D-03 1.03D-03 4.5 + d= 0,ls=0.0,diis 3 -2233.8607012484 -1.82D-03 2.23D-03 1.03D-03 1.5 1.17D-03 5.90D-04 - d= 0,ls=0.0,diis 4 -2233.8613107451 -6.10D-04 9.22D-05 4.20D-06 5.0 - 7.09D-05 4.58D-06 - d= 0,ls=0.0,diis 5 -2233.8613121526 -1.41D-06 1.74D-06 3.93D-10 5.4 - 2.70D-06 3.44D-10 - d= 0,ls=0.0,diis 6 -2233.8613121530 -4.22D-10 1.13D-07 1.01D-12 5.9 - 2.12D-08 6.28D-14 + d= 0,ls=0.0,diis 4 -2233.8613107273 -6.09D-04 9.18D-05 4.20D-06 1.5 + 7.05D-05 4.58D-06 + d= 0,ls=0.0,diis 5 -2233.8613121282 -1.40D-06 1.76D-06 3.74D-10 1.6 + 2.70D-06 3.29D-10 + d= 0,ls=0.0,diis 6 -2233.8613121286 -4.02D-10 1.24D-07 1.28D-12 1.6 + 3.13D-08 1.09D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2233.861312153034 - One electron energy = -3110.381531206132 - Coulomb energy = 957.837859950248 - Exchange-Corr. energy = -81.317640897150 + Total DFT energy = -2233.861312128593 + One electron energy = -3110.381528962135 + Coulomb energy = 957.837857614518 + Exchange-Corr. energy = -81.317640780976 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 33.000000012393 - Total iterative time = 3.3s - + Total iterative time = 0.5s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 5 Occ=1.000000D+00 E=-4.767250D+01 - MO Center= -1.2D-17, -8.1D-18, -2.5D-17, r^2= 1.1D-02 + MO Center= 3.0D-17, 3.4D-17, 9.9D-18, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.963824 1 As pz 6 0.174839 1 As px - 7 -0.163366 1 As py - + 6 0.844306 1 As px 7 0.513418 1 As py + Vector 6 Occ=1.000000D+00 E=-6.756709D+00 - MO Center= 1.8D-16, -1.3D-16, -1.3D-16, r^2= 1.2D-01 + MO Center= 4.0D-17, -1.8D-16, 2.8D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.127104 1 As s 2 -0.488357 1 As s - + Vector 7 Occ=1.000000D+00 E=-4.863823D+00 - MO Center= -4.2D-17, -6.9D-17, 9.7D-17, r^2= 1.3D-01 + MO Center= -1.2D-16, 1.1D-16, 7.1D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.047278 1 As pz 8 0.418431 1 As pz - 10 -0.275521 1 As py - + 11 0.870864 1 As pz 10 0.517348 1 As py + 9 -0.383465 1 As px 8 0.347946 1 As pz + 7 0.206702 1 As py 6 -0.153210 1 As px + Vector 8 Occ=1.000000D+00 E=-4.863823D+00 - MO Center= -4.8D-16, 1.1D-16, -5.0D-17, r^2= 1.3D-01 + MO Center= -2.0D-16, -1.9D-16, -2.5D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.080786 1 As px 6 0.431819 1 As px - + 10 0.760900 1 As py 11 -0.640708 1 As pz + 9 -0.428512 1 As px 7 0.304011 1 As py + 8 -0.255990 1 As pz 6 -0.171208 1 As px + Vector 9 Occ=1.000000D+00 E=-4.863823D+00 - MO Center= -8.4D-17, 1.8D-17, 2.1D-17, r^2= 1.3D-01 + MO Center= 2.7D-16, -1.4D-16, -1.8D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.045714 1 As py 7 0.417806 1 As py - 11 0.273821 1 As pz - + 9 0.917840 1 As px 10 0.571385 1 As py + 6 0.366715 1 As px 7 0.228292 1 As py + Vector 10 Occ=1.000000D+00 E=-1.521986D+00 - MO Center= -9.1D-17, -2.0D-17, 3.7D-17, r^2= 1.7D-01 + MO Center= 2.2D-17, 8.2D-17, -4.1D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.685303 1 As dxz 22 0.300352 1 As dyz - + 22 0.795418 1 As dyz 21 -0.706767 1 As dyy + 19 -0.679112 1 As dxy 23 0.574481 1 As dzz + 20 0.385992 1 As dxz + Vector 11 Occ=1.000000D+00 E=-1.521986D+00 - MO Center= -1.1D-17, 3.2D-17, 4.5D-17, r^2= 1.7D-01 + MO Center= 8.2D-18, -1.2D-16, 2.5D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.674966 1 As dyz 20 -0.295288 1 As dxz - 19 -0.178291 1 As dxy - + 22 1.170533 1 As dyz 23 -0.691439 1 As dzz + 18 0.391294 1 As dxx 19 -0.334423 1 As dxy + 21 0.300146 1 As dyy + Vector 12 Occ=1.000000D+00 E=-1.521986D+00 - MO Center= 1.1D-16, 3.4D-17, 6.5D-18, r^2= 1.7D-01 + MO Center= 3.9D-16, -2.7D-16, -2.2D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.878879 1 As dyy 18 0.824876 1 As dxx - + 19 0.966259 1 As dxy 20 -0.963775 1 As dxz + 22 0.811867 1 As dyz 23 0.343164 1 As dzz + 18 -0.296120 1 As dxx + Vector 13 Occ=1.000000D+00 E=-1.521986D+00 - MO Center= 1.9D-16, -7.2D-17, 2.0D-17, r^2= 1.7D-01 + MO Center= 2.7D-18, 9.3D-17, 2.6D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.701906 1 As dxy 22 0.174102 1 As dyz - + 18 0.843149 1 As dxx 21 -0.621116 1 As dyy + 20 -0.495841 1 As dxz 19 0.472151 1 As dxy + 22 -0.419779 1 As dyz 23 -0.222033 1 As dzz + Vector 14 Occ=1.000000D+00 E=-1.521986D+00 - MO Center= 1.2D-16, 4.1D-17, -3.9D-17, r^2= 1.7D-01 + MO Center= 7.0D-17, 3.3D-17, 1.7D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.987499 1 As dzz 18 -0.539029 1 As dxx - 21 -0.448470 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-5.197868D-01 - MO Center= 1.2D-15, -2.4D-15, 5.8D-16, r^2= 1.3D+00 + 20 1.265247 1 As dxz 19 1.098796 1 As dxy + 22 0.314305 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-5.197867D-01 + MO Center= -3.2D-16, 3.8D-17, 8.4D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642433 1 As s 5 0.443530 1 As s 3 -0.418073 1 As s - - Vector 16 Occ=1.000000D+00 E=-1.966902D-01 - MO Center= -2.1D-15, 9.2D-16, -2.4D-15, r^2= 2.1D+00 + + Vector 16 Occ=1.000000D+00 E=-1.966901D-01 + MO Center= -1.3D-15, -7.8D-17, -4.1D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.565895 1 As pz 12 0.467702 1 As px - 13 -0.330351 1 As py 17 -0.229307 1 As pz - 11 -0.226147 1 As pz 15 -0.189518 1 As px - 9 -0.186906 1 As px - - Vector 17 Occ=1.000000D+00 E=-1.966902D-01 - MO Center= 4.8D-16, 5.5D-16, 8.0D-16, r^2= 2.1D+00 + 14 0.793716 1 As pz 17 -0.321623 1 As pz + 11 -0.317190 1 As pz + + Vector 17 Occ=1.000000D+00 E=-1.966901D-01 + MO Center= 1.1D-15, 5.9D-16, 1.3D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.733457 1 As py 16 -0.297205 1 As py - 10 -0.293109 1 As py 12 0.237292 1 As px - 14 0.232051 1 As pz - - Vector 18 Occ=1.000000D+00 E=-1.966902D-01 - MO Center= -7.0D-16, -7.2D-16, 1.3D-15, r^2= 2.1D+00 + 12 0.784457 1 As px 15 -0.317870 1 As px + 9 -0.313490 1 As px + + Vector 18 Occ=1.000000D+00 E=-1.966901D-01 + MO Center= -6.8D-16, 3.6D-16, 1.4D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.610787 1 As px 14 -0.523479 1 As pz - 15 -0.247498 1 As px 9 -0.244087 1 As px - 17 0.212119 1 As pz 11 0.209196 1 As pz - + 13 0.795413 1 As py 16 -0.322310 1 As py + 10 -0.317868 1 As py + Vector 19 Occ=0.000000D+00 E= 1.616712D-01 - MO Center= 1.9D-13, -6.6D-14, -1.3D-14, r^2= 4.1D+00 + MO Center= -7.3D-15, 4.3D-14, 1.7D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.086027 1 As s 4 -1.749723 1 As s 24 -0.573420 1 As dxx 27 -0.573420 1 As dyy 29 -0.573420 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.685691D-01 - MO Center= 1.1D-15, 3.2D-15, 1.5D-15, r^2= 5.5D+00 + + Vector 20 Occ=0.000000D+00 E= 1.685693D-01 + MO Center= -8.3D-15, -2.2D-15, -2.5D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.095918 1 As py 13 0.979888 1 As py - 17 0.526430 1 As pz 14 0.470694 1 As pz - 15 0.392143 1 As px 12 0.350625 1 As px - 10 -0.272215 1 As py - - Vector 21 Occ=0.000000D+00 E= 1.685691D-01 - MO Center= -1.4D-13, 5.3D-15, 9.3D-14, r^2= 5.5D+00 + 15 1.188379 1 As px 12 1.062560 1 As px + 17 0.344106 1 As pz 16 0.318256 1 As py + 14 0.307674 1 As pz 9 -0.295182 1 As px + 13 0.284561 1 As py + + Vector 21 Occ=0.000000D+00 E= 1.685693D-01 + MO Center= -3.5D-16, -1.5D-15, 3.4D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.062524 1 As px 12 0.950030 1 As px - 17 -0.708080 1 As pz 14 -0.633113 1 As pz - 9 -0.263921 1 As px 11 0.175880 1 As pz - - Vector 22 Occ=0.000000D+00 E= 1.685691D-01 - MO Center= -5.2D-14, 5.8D-14, -8.2D-14, r^2= 5.5D+00 + 17 1.118307 1 As pz 14 0.999907 1 As pz + 16 -0.595231 1 As py 13 -0.532212 1 As py + 11 -0.277777 1 As pz 15 -0.164409 1 As px + + Vector 22 Occ=0.000000D+00 E= 1.685693D-01 + MO Center= 1.6D-14, -4.0D-14, -1.9D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.923815 1 As pz 14 0.826007 1 As pz - 16 -0.655209 1 As py 15 0.590937 1 As px - 13 -0.585840 1 As py 12 0.528372 1 As px - 11 -0.229467 1 As pz 10 0.162748 1 As py - + 16 1.084598 1 As py 13 0.969767 1 As py + 17 0.512759 1 As pz 14 0.458471 1 As pz + 15 -0.438937 1 As px 12 -0.392465 1 As px + 10 -0.269404 1 As py + Vector 23 Occ=0.000000D+00 E= 3.534056D-01 - MO Center= -5.9D-16, 2.5D-16, -4.7D-17, r^2= 1.8D+00 + MO Center= 1.1D-16, 7.4D-17, -1.5D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.011872 1 As dxx 27 -0.615563 1 As dyy - 29 -0.396309 1 As dzz 18 -0.253253 1 As dxx - 21 0.154064 1 As dyy - + 25 1.433240 1 As dxy 28 -0.957864 1 As dyz + 19 -0.358714 1 As dxy 26 0.359624 1 As dxz + 22 0.239736 1 As dyz + Vector 24 Occ=0.000000D+00 E= 3.534056D-01 - MO Center= -2.4D-16, 1.5D-17, -3.9D-16, r^2= 1.8D+00 + MO Center= 4.7D-17, 5.0D-16, 3.3D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.767344 1 As dxz 20 -0.442334 1 As dxz - + 29 0.954220 1 As dzz 27 -0.782692 1 As dyy + 23 -0.238824 1 As dzz 21 0.195894 1 As dyy + 24 -0.171528 1 As dxx + Vector 25 Occ=0.000000D+00 E= 3.534056D-01 - MO Center= 2.4D-18, 6.2D-16, 2.8D-17, r^2= 1.8D+00 + MO Center= -6.1D-17, -4.5D-16, 5.5D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.345279 1 As dyz 25 -1.144898 1 As dxy - 22 -0.336699 1 As dyz 19 0.286547 1 As dxy - + 24 1.002635 1 As dxx 27 -0.654983 1 As dyy + 29 -0.347652 1 As dzz 18 -0.250941 1 As dxx + 21 0.163930 1 As dyy + Vector 26 Occ=0.000000D+00 E= 3.534056D-01 - MO Center= -4.7D-16, 9.8D-16, -4.1D-16, r^2= 1.8D+00 + MO Center= 5.8D-16, 3.7D-16, -3.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.344210 1 As dxy 28 1.146996 1 As dyz - 19 -0.336431 1 As dxy 22 -0.287072 1 As dyz - + 26 1.449453 1 As dxz 28 0.971064 1 As dyz + 20 -0.362772 1 As dxz 25 0.286491 1 As dxy + 22 -0.243040 1 As dyz + Vector 27 Occ=0.000000D+00 E= 3.534056D-01 - MO Center= 1.8D-17, 5.0D-16, -2.8D-16, r^2= 1.8D+00 + MO Center= 4.1D-16, -3.5D-16, -3.1D-20, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.940749 1 As dzz 27 -0.813176 1 As dyy - 23 -0.235452 1 As dzz 21 0.203523 1 As dyy - + 28 1.124827 1 As dyz 25 0.977352 1 As dxy + 26 -0.945709 1 As dxz 22 -0.281524 1 As dyz + 19 -0.244614 1 As dxy 20 0.236694 1 As dxz + Vector 28 Occ=0.000000D+00 E= 1.134069D+00 - MO Center= -3.8D-16, -3.6D-16, 5.9D-16, r^2= 2.6D+00 + MO Center= 6.7D-18, -2.8D-16, 7.5D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.454902 1 As s 24 -1.823676 1 As dxx 27 -1.823676 1 As dyy 29 -1.823676 1 As dzz 4 0.761240 1 As s 3 -0.626193 1 As s 2 0.180329 1 As s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 5 Occ=1.000000D+00 E=-4.766868D+01 - MO Center= 2.0D-18, 1.5D-17, -2.0D-17, r^2= 1.1D-02 + MO Center= 2.4D-17, -6.6D-18, -3.0D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.701978 1 As pz 7 -0.601054 1 As py - 6 -0.363564 1 As px - + 7 0.616371 1 As py 6 0.605563 1 As px + 8 -0.489487 1 As pz + Vector 6 Occ=1.000000D+00 E=-6.750802D+00 - MO Center= 2.5D-16, 2.4D-18, -4.1D-17, r^2= 1.2D-01 + MO Center= 2.3D-17, -1.4D-16, 1.7D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.127216 1 As s 2 -0.488594 1 As s - + Vector 7 Occ=1.000000D+00 E=-4.856922D+00 - MO Center= -9.6D-17, 7.8D-18, 6.4D-17, r^2= 1.3D-01 + MO Center= 8.4D-17, -1.2D-17, -2.2D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.884665 1 As py 11 -0.478811 1 As pz - 9 -0.403456 1 As px 7 0.353409 1 As py - 8 -0.191277 1 As pz 6 -0.161174 1 As px - + 9 0.941016 1 As px 11 -0.501846 1 As pz + 6 0.375921 1 As px 8 -0.200479 1 As pz + 10 0.193154 1 As py + Vector 8 Occ=1.000000D+00 E=-4.856922D+00 - MO Center= 6.6D-17, 2.8D-17, 6.4D-17, r^2= 1.3D-01 + MO Center= 4.4D-17, 3.3D-16, 3.5D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.972210 1 As pz 10 0.428787 1 As py - 8 0.388382 1 As pz 9 -0.213585 1 As px - 7 0.171293 1 As py - + 10 1.053063 1 As py 7 0.420682 1 As py + 11 0.240918 1 As pz + Vector 9 Occ=1.000000D+00 E=-4.856922D+00 - MO Center= -4.3D-16, 4.4D-17, -6.9D-18, r^2= 1.3D-01 + MO Center= -8.3D-17, 3.9D-17, -2.6D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.982993 1 As px 10 0.456266 1 As py - 6 0.392690 1 As px 7 0.182271 1 As py - + 11 0.929935 1 As pz 9 0.530539 1 As px + 8 0.371494 1 As pz 6 0.211942 1 As px + 10 -0.168580 1 As py + Vector 10 Occ=1.000000D+00 E=-1.510418D+00 - MO Center= -1.3D-16, 2.6D-17, 2.5D-17, r^2= 1.6D-01 + MO Center= -2.8D-16, -2.1D-16, 5.7D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.684384 1 As dxz 22 -0.329591 1 As dyz - + 19 1.017611 1 As dxy 18 0.673997 1 As dxx + 23 -0.674752 1 As dzz 22 -0.286667 1 As dyz + Vector 11 Occ=1.000000D+00 E=-1.510418D+00 - MO Center= 5.5D-18, 1.1D-17, 1.6D-18, r^2= 1.6D-01 + MO Center= -4.0D-17, -3.4D-17, -2.5D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.671334 1 As dyz 20 0.333713 1 As dxz - 19 -0.208424 1 As dxy - + 22 1.455247 1 As dyz 20 0.659049 1 As dxz + 18 0.316537 1 As dxx 19 -0.259963 1 As dxy + 23 -0.243267 1 As dzz + Vector 12 Occ=1.000000D+00 E=-1.510418D+00 - MO Center= 3.2D-17, 6.1D-17, -3.0D-17, r^2= 1.6D-01 + MO Center= 4.5D-18, -2.4D-17, -1.3D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.595308 1 As dxy 21 -0.329547 1 As dyy - 18 0.266186 1 As dxx 22 0.191809 1 As dyz - + 19 1.229537 1 As dxy 22 0.659480 1 As dyz + 18 -0.566179 1 As dxx 21 0.329542 1 As dyy + 23 0.236637 1 As dzz 20 -0.179375 1 As dxz + Vector 13 Occ=1.000000D+00 E=-1.510418D+00 - MO Center= 1.0D-16, -6.0D-17, 4.4D-17, r^2= 1.6D-01 + MO Center= 1.2D-17, -7.8D-17, -5.6D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.854864 1 As dyy 18 -0.739584 1 As dxx - 19 0.597176 1 As dxy - + 21 0.863949 1 As dyy 23 -0.631399 1 As dzz + 19 -0.556090 1 As dxy 20 -0.482070 1 As dxz + 18 -0.232550 1 As dxx + Vector 14 Occ=1.000000D+00 E=-1.510418D+00 - MO Center= -1.1D-16, -2.0D-17, 1.1D-16, r^2= 1.6D-01 + MO Center= 9.7D-18, -2.0D-17, 7.4D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.982697 1 As dzz 18 -0.604154 1 As dxx - 21 -0.378543 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-4.157180D-01 - MO Center= 2.0D-15, -2.7D-15, 9.5D-16, r^2= 1.2D+00 + 20 1.495968 1 As dxz 22 -0.552354 1 As dyz + 21 0.350253 1 As dyy 18 -0.232265 1 As dxx + 19 0.158265 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-4.157179D-01 + MO Center= -1.9D-16, -5.4D-16, 1.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.656895 1 As s 5 0.506937 1 As s 3 -0.442561 1 As s - - Vector 16 Occ=0.000000D+00 E=-8.995060D-02 - MO Center= 1.3D-15, -3.7D-15, 6.5D-15, r^2= 2.3D+00 + + Vector 16 Occ=0.000000D+00 E=-8.994884D-02 + MO Center= -3.3D-15, 3.8D-16, -1.7D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.605246 1 As py 14 -0.430553 1 As pz - 16 -0.311021 1 As py 10 -0.246001 1 As py - 17 0.221250 1 As pz 11 0.174997 1 As pz - - Vector 17 Occ=0.000000D+00 E=-8.995060D-02 - MO Center= -1.1D-15, -6.2D-15, -2.3D-15, r^2= 2.3D+00 + 12 0.715498 1 As px 15 -0.367646 1 As px + 9 -0.290810 1 As px 13 -0.219912 1 As py + + Vector 17 Occ=0.000000D+00 E=-8.994884D-02 + MO Center= 1.1D-15, 4.2D-16, -2.5D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.595094 1 As px 14 0.416383 1 As pz - 15 -0.305804 1 As px 9 -0.241875 1 As px - 17 -0.213969 1 As pz 13 0.189589 1 As py - 11 -0.169238 1 As pz - - Vector 18 Occ=0.000000D+00 E=-8.995060D-02 - MO Center= -7.6D-16, -6.6D-15, -3.5D-15, r^2= 2.3D+00 + 14 0.559471 1 As pz 13 0.489087 1 As py + 17 -0.287474 1 As pz 16 -0.251308 1 As py + 11 -0.227394 1 As pz 10 -0.198786 1 As py + + Vector 18 Occ=0.000000D+00 E=-8.994884D-02 + MO Center= 2.5D-17, 5.0D-17, 1.7D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -0.452444 1 As pz 12 0.444479 1 As px - 13 -0.401483 1 As py 17 0.232500 1 As pz - 15 -0.228407 1 As px 16 0.206312 1 As py - 11 0.183895 1 As pz 9 -0.180657 1 As px - 10 0.163182 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.307037D-01 - MO Center= -1.1D-14, 2.0D-14, 7.3D-14, r^2= 5.3D+00 + 13 0.525280 1 As py 14 -0.497284 1 As pz + 16 -0.269906 1 As py 17 0.255520 1 As pz + 10 -0.213497 1 As py 11 0.202118 1 As pz + 12 0.200689 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.307222D-01 + MO Center= 1.6D-14, 5.3D-16, -3.9D-16, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.203989 1 As pz 14 1.125605 1 As pz - 16 0.330846 1 As py 11 -0.316057 1 As pz - 13 0.309307 1 As py 15 -0.174689 1 As px - 12 -0.163317 1 As px - - Vector 20 Occ=0.000000D+00 E= 2.307037D-01 - MO Center= 1.1D-14, -1.3D-13, 3.8D-14, r^2= 5.3D+00 + 15 1.259718 1 As px 12 1.177687 1 As px + 9 -0.330680 1 As px + + Vector 20 Occ=0.000000D+00 E= 2.307222D-01 + MO Center= 9.4D-16, -1.1D-14, 2.0D-14, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.207590 1 As py 13 1.128972 1 As py - 17 -0.346981 1 As pz 14 -0.324391 1 As pz - 10 -0.317003 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.307037D-01 - MO Center= 3.2D-14, 3.9D-15, 3.6D-15, r^2= 5.3D+00 + 17 1.097821 1 As pz 14 1.026332 1 As pz + 16 -0.618446 1 As py 13 -0.578174 1 As py + 11 -0.288181 1 As pz 10 0.162344 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.307222D-01 + MO Center= -2.2D-15, 7.7D-14, 4.4D-14, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.244248 1 As px 12 1.163243 1 As px - 9 -0.326626 1 As px - + 16 1.097721 1 As py 13 1.026239 1 As py + 17 0.619509 1 As pz 14 0.579168 1 As pz + 10 -0.288155 1 As py 11 -0.162623 1 As pz + Vector 22 Occ=0.000000D+00 E= 2.370411D-01 - MO Center= -3.4D-14, 1.1D-13, -1.1D-13, r^2= 4.1D+00 + MO Center= -1.5D-14, -6.6D-14, -6.2D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.119244 1 As s 4 -1.736400 1 As s 24 -0.591329 1 As dxx 27 -0.591329 1 As dyy 29 -0.591329 1 As dzz - + Vector 23 Occ=0.000000D+00 E= 4.742655D-01 - MO Center= 1.5D-15, 1.6D-14, 2.3D-15, r^2= 1.8D+00 + MO Center= 1.9D-15, 2.9D-15, 4.7D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.741862 1 As dyz 22 -0.422029 1 As dyz - + 24 0.960919 1 As dxx 27 -0.775543 1 As dyy + 18 -0.232817 1 As dxx 21 0.187904 1 As dyy + 29 -0.185375 1 As dzz + Vector 24 Occ=0.000000D+00 E= 4.742655D-01 - MO Center= -6.4D-16, 8.4D-16, 3.5D-16, r^2= 1.8D+00 + MO Center= 1.6D-17, -2.0D-15, 1.9D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.680220 1 As dxy 26 0.525744 1 As dxz - 19 -0.407094 1 As dxy 28 -0.165709 1 As dyz - + 29 0.897508 1 As dzz 26 -0.653189 1 As dxz + 27 -0.593237 1 As dyy 28 0.417452 1 As dyz + 24 -0.304271 1 As dxx 23 -0.217454 1 As dzz + 25 -0.165813 1 As dxy 20 0.158259 1 As dxz + Vector 25 Occ=0.000000D+00 E= 4.742655D-01 - MO Center= -1.2D-15, 1.5D-16, -3.7D-16, r^2= 1.8D+00 + MO Center= 5.5D-16, -1.2D-15, -5.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.680958 1 As dxz 25 -0.533836 1 As dxy - 20 -0.407273 1 As dxz - + 28 1.286632 1 As dyz 26 0.967621 1 As dxz + 25 -0.726821 1 As dxy 22 -0.311733 1 As dyz + 20 -0.234441 1 As dxz 19 0.176099 1 As dxy + Vector 26 Occ=0.000000D+00 E= 4.742655D-01 - MO Center= -8.5D-17, 1.3D-15, -1.2D-15, r^2= 1.8D+00 + MO Center= -4.1D-16, 8.4D-16, -7.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.000264 1 As dyy 29 -0.677572 1 As dzz - 24 -0.322692 1 As dxx 21 -0.242350 1 As dyy - 23 0.164166 1 As dzz - + 25 1.324474 1 As dxy 28 1.054124 1 As dyz + 26 -0.408042 1 As dxz 19 -0.320902 1 As dxy + 22 -0.255400 1 As dyz 29 -0.179195 1 As dzz + Vector 27 Occ=0.000000D+00 E= 4.742655D-01 - MO Center= -5.6D-16, 5.1D-16, -2.9D-15, r^2= 1.8D+00 + MO Center= 8.1D-16, -8.3D-16, -8.5D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.958560 1 As dxx 29 -0.754560 1 As dzz - 28 0.240092 1 As dyz 18 -0.232246 1 As dxx - 27 -0.204000 1 As dyy 23 0.182820 1 As dzz - + 26 1.263495 1 As dxz 25 0.901643 1 As dxy + 28 -0.430890 1 As dyz 29 0.413317 1 As dzz + 20 -0.306128 1 As dxz 27 -0.279012 1 As dyy + 19 -0.218456 1 As dxy + Vector 28 Occ=0.000000D+00 E= 1.211884D+00 - MO Center= 4.0D-16, 1.0D-16, -2.8D-16, r^2= 2.6D+00 + MO Center= -6.5D-17, -4.5D-16, -3.3D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.418162 1 As s 24 -1.818272 1 As dxx 27 -1.818272 1 As dyy 29 -1.818272 1 As dzz 4 0.761736 1 As s 3 -0.617575 1 As s 2 0.178109 1 As s + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 9 7 13 + overlap 1.000 1.000 0.815 0.723 0.888 1.000 0.671 0.810 0.802 0.591 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 10 14 15 17 16 18 22 19 + overlap 0.767 0.803 0.710 0.624 1.000 0.716 0.895 0.673 1.000 0.932 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 21 27 24 23 25 26 28 29 + overlap 0.985 0.943 0.720 0.879 0.979 0.782 0.906 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7508 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.82E-4 2.85E-4 2.87E-4 4.78E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft: xc 6 6 6 0.44 0.45 0.45 0.45 0.45 0.45 7.50E-2 0.0 0.0 0.0 +dft:xcrho 42 63 84 0.11 0.11 0.11 0.11 0.11 0.11 1.36E-3 0.0 0.0 0.0 +dft:tabcd 42 63 84 0.15 0.15 0.16 0.15 0.16 0.16 1.89E-3 0.0 0.0 0.0 +dft:ebf 42 63 84 4.20E-2 4.52E-2 4.80E-2 4.49E-2 4.61E-2 4.66E-2 5.55E-4 0.0 0.0 0.0 +dft:excf 42 63 84 1.10E-2 1.17E-2 1.30E-2 1.01E-2 1.05E-2 1.11E-2 1.32E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 7.50E-4 1.00E-3 1.77E-3 1.77E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.79E-5 4.88E-5 4.98E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.45E-3 1.45E-3 1.46E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 4.79E-3 4.79E-3 4.80E-3 7.99E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.44 0.45 0.45 0.45 0.45 0.45 7.52E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 7.00E-3 7.00E-3 7.00E-3 3.69E-3 3.78E-3 3.82E-3 4.19E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 1.05E-2 1.30E-2 1.30E-2 1.30E-2 1.30E-2 1.30E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.58 0.60 0.60 0.61 0.61 0.61 0.61 0.0 0.0 0.0 +dft:total 1 1 1 0.60 0.62 0.62 0.63 0.63 0.63 0.63 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.01D-04s + + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.194300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F T T F 0.000000 1.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 1.8 + Time prior to 1st pass: 1.8 + + #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.89 12885689 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2233.0800074361 -2.23D+03 1.47D-02 6.94D-02 2.0 + 5.70D-03 5.78D-02 + d= 0,ls=0.0,diis 2 -2233.0948591055 -1.49D-02 3.62D-03 1.29D-03 2.0 + 3.55D-03 7.19D-04 + d= 0,ls=0.0,diis 3 -2233.0956512289 -7.92D-04 1.10D-03 3.18D-04 2.1 + 6.43D-04 2.29D-04 + d= 0,ls=0.0,diis 4 -2233.0958158423 -1.65D-04 5.53D-05 8.84D-07 2.2 + 2.82D-05 4.48D-07 + d= 0,ls=0.0,diis 5 -2233.0958161553 -3.13D-07 3.38D-06 8.58D-09 2.3 + 1.50D-05 1.69D-08 + d= 0,ls=0.0,diis 6 -2233.0958161666 -1.14D-08 3.76D-07 1.27D-11 2.4 + 5.44D-07 3.56D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2233.095816166629 + One electron energy = -3110.690607363609 + Coulomb energy = 958.167491942561 + Exchange-Corr. energy = -80.572700745581 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000011934 + + Total iterative time = 0.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.814422D+01 + MO Center= 1.1D-17, 1.7D-18, 2.4D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.986388 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.013708D+00 + MO Center= 2.0D-16, -8.9D-17, -5.3D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.137030 1 As s 2 -0.487668 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.069205D+00 + MO Center= 9.3D-17, -9.1D-17, 2.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.066363 1 As pz 8 0.426350 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.069205D+00 + MO Center= -2.1D-17, 7.8D-17, -1.3D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.893690 1 As py 9 0.611044 1 As px + 7 0.357312 1 As py 6 0.244306 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.069205D+00 + MO Center= -2.6D-16, 1.7D-16, 2.0D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.885509 1 As px 10 -0.595896 1 As py + 6 0.354041 1 As px 7 -0.238249 1 As py + 11 -0.186885 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.638092D+00 + MO Center= 9.4D-17, -1.3D-17, 1.2D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.970683 1 As dyy 18 -0.654587 1 As dxx + 23 -0.316096 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.638092D+00 + MO Center= 2.8D-17, 1.3D-17, 1.8D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.938351 1 As dzz 18 -0.742938 1 As dxx + 21 -0.195413 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.638092D+00 + MO Center= -3.3D-18, 8.1D-17, 1.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.698563 1 As dyz 19 0.187819 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.638092D+00 + MO Center= -1.1D-16, 1.4D-16, -3.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.621758 1 As dxy 20 -0.511389 1 As dxz + 22 -0.222888 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.638092D+00 + MO Center= 5.4D-17, -4.1D-17, -1.3D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.630603 1 As dxz 19 0.525245 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-5.746650D-01 + MO Center= 3.7D-16, 3.6D-16, -3.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.625873 1 As s 5 0.436369 1 As s + 3 -0.410474 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.279578D-01 + MO Center= -1.8D-15, -3.7D-16, 2.4D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.656129 1 As pz 12 -0.465903 1 As px + 11 -0.260975 1 As pz 17 -0.259145 1 As pz + 9 0.185313 1 As px 15 0.184013 1 As px + + Vector 17 Occ=1.000000D+00 E=-2.279578D-01 + MO Center= 4.7D-15, -4.1D-15, 2.6D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.585541 1 As px 13 -0.436468 1 As py + 14 0.351494 1 As pz 9 -0.232898 1 As px + 15 -0.231266 1 As px 10 0.173605 1 As py + 16 0.172388 1 As py + + Vector 18 Occ=1.000000D+00 E=-2.279578D-01 + MO Center= -9.5D-16, -1.8D-15, -5.7D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.676067 1 As py 14 0.320714 1 As pz + 12 0.311426 1 As px 10 -0.268905 1 As py + 16 -0.267020 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.947648D-01 + MO Center= 5.2D-14, -2.1D-14, 1.3D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.113825 1 As s 4 -1.746771 1 As s + 24 -0.589728 1 As dxx 27 -0.589728 1 As dyy + 29 -0.589728 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.970114D-01 + MO Center= -2.4D-14, -5.4D-14, -9.2D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.075255 1 As pz 14 0.957012 1 As pz + 16 0.632784 1 As py 13 0.563198 1 As py + 15 0.281591 1 As px 11 -0.264792 1 As pz + 12 0.250625 1 As px 10 -0.155830 1 As py + + Vector 21 Occ=0.000000D+00 E= 1.970114D-01 + MO Center= 2.4D-14, 1.5D-14, -1.5D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.956477 1 As px 12 0.851296 1 As px + 17 -0.602572 1 As pz 16 0.598281 1 As py + 14 -0.536308 1 As pz 13 0.532489 1 As py + 9 -0.235542 1 As px + + Vector 22 Occ=0.000000D+00 E= 1.970114D-01 + MO Center= -5.5D-14, 6.5D-14, -2.4D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.936764 1 As py 13 0.833750 1 As py + 15 -0.801086 1 As px 12 -0.712993 1 As px + 17 -0.341492 1 As pz 14 -0.303939 1 As pz + 10 -0.230688 1 As py 9 0.197276 1 As px + + Vector 23 Occ=0.000000D+00 E= 3.866869D-01 + MO Center= -2.5D-16, 1.7D-16, 7.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.020916 1 As dzz 27 -0.519964 1 As dyy + 24 -0.500952 1 As dxx 23 -0.252615 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 3.866869D-01 + MO Center= -8.6D-17, 3.2D-16, -2.7D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.889627 1 As dxx 27 -0.878651 1 As dyy + 18 -0.220129 1 As dxx 21 0.217413 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 3.866869D-01 + MO Center= 1.8D-17, 4.2D-17, 2.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.393818 1 As dyz 26 1.059921 1 As dxz + 22 -0.344885 1 As dyz 20 -0.262266 1 As dxz + 25 -0.246999 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 3.866869D-01 + MO Center= -2.3D-16, 1.9D-16, -2.6D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.390705 1 As dxz 28 -1.082895 1 As dyz + 20 -0.344115 1 As dxz 22 0.267951 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 3.866869D-01 + MO Center= -1.6D-17, -1.1D-16, -2.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.745197 1 As dxy 19 -0.431830 1 As dxy + 26 0.263965 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.195041D+00 + MO Center= 4.6D-16, 2.1D-16, -1.8D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.432742 1 As s 24 -1.819837 1 As dxx + 27 -1.819837 1 As dyy 29 -1.819837 1 As dzz + 4 0.785093 1 As s 3 -0.618757 1 As s + 2 0.182845 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.813922D+01 + MO Center= -1.8D-17, 2.9D-17, 1.8D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.668899 1 As py 6 -0.594845 1 As px + 8 0.429714 1 As pz + + Vector 6 Occ=1.000000D+00 E=-7.006980D+00 + MO Center= 1.1D-16, -2.2D-17, 5.2D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136372 1 As s 2 -0.487931 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.060400D+00 + MO Center= -1.7D-16, 1.1D-16, -1.8D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.872621 1 As px 10 -0.587143 1 As py + 6 0.348860 1 As px 11 0.263114 1 As pz + 7 -0.234730 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.060400D+00 + MO Center= -1.9D-16, 1.7D-17, -6.3D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.762111 1 As py 11 0.711044 1 As pz + 7 0.304680 1 As py 9 0.298391 1 As px + 8 0.284264 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.060400D+00 + MO Center= 7.3D-17, 8.4D-17, 4.5D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.774998 1 As pz 9 -0.570026 1 As px + 10 -0.499884 1 As py 8 0.309832 1 As pz + 6 -0.227887 1 As px 7 -0.199846 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.626872D+00 + MO Center= 9.2D-19, -7.8D-18, -1.9D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.864337 1 As dyy 23 -0.854682 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.626872D+00 + MO Center= -5.4D-17, -5.4D-17, -6.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.992414 1 As dxx 23 -0.504520 1 As dzz + 21 -0.487894 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.626872D+00 + MO Center= -4.3D-16, 2.9D-16, 1.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.637532 1 As dxy 22 -0.496122 1 As dyz + 20 0.166480 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.626872D+00 + MO Center= -1.0D-16, -2.4D-16, -6.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.592850 1 As dyz 20 0.479273 1 As dxz + 19 0.433844 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.626872D+00 + MO Center= -2.0D-16, 2.8D-17, 1.5D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.642516 1 As dxz 22 -0.414390 1 As dyz + 19 -0.292520 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-4.317284D-01 + MO Center= 4.8D-16, -1.8D-16, 1.9D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.632612 1 As s 5 0.534080 1 As s + 3 -0.438838 1 As s + + Vector 16 Occ=0.000000D+00 E=-5.533798D-02 + MO Center= 2.3D-16, -2.4D-17, -1.2D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.519604 1 As pz 13 -0.404256 1 As py + 17 -0.379548 1 As pz 16 0.295291 1 As py + 11 -0.219653 1 As pz 10 0.170892 1 As py + + Vector 17 Occ=0.000000D+00 E=-5.533798D-02 + MO Center= -1.1D-15, -7.1D-17, 5.3D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.587175 1 As px 15 -0.428905 1 As px + 9 -0.248217 1 As px 13 -0.230402 1 As py + 14 -0.188738 1 As pz 16 0.168299 1 As py + + Vector 18 Occ=0.000000D+00 E=-5.533798D-02 + MO Center= 3.5D-16, -2.6D-16, -2.1D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.465804 1 As py 14 0.357592 1 As pz + 16 -0.340249 1 As py 12 0.297719 1 As px + 17 -0.261205 1 As pz 15 -0.217471 1 As px + 10 -0.196910 1 As py 11 -0.151165 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.514091D-01 + MO Center= 3.0D-13, 1.9D-13, -2.1D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.189602 1 As s 4 -1.725537 1 As s + 24 -0.632365 1 As dxx 27 -0.632365 1 As dyy + 29 -0.632365 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.526435D-01 + MO Center= 2.8D-14, -1.9D-14, 1.8D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.210490 1 As pz 17 1.205605 1 As pz + 11 -0.346348 1 As pz 12 0.191036 1 As px + 15 0.190265 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.526435D-01 + MO Center= 5.6D-15, -1.5D-13, -1.7D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.223810 1 As py 16 1.218871 1 As py + 10 -0.350159 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.526435D-01 + MO Center= -3.3D-13, -1.8D-14, 5.0D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.216953 1 As px 15 1.212042 1 As px + 9 -0.348197 1 As px 14 -0.185080 1 As pz + 17 -0.184333 1 As pz + + Vector 23 Occ=0.000000D+00 E= 5.222452D-01 + MO Center= 5.0D-16, 1.9D-16, 6.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.009118 1 As dxx 29 -0.640991 1 As dzz + 27 -0.368127 1 As dyy 18 -0.240290 1 As dxx + 23 0.152632 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 5.222452D-01 + MO Center= -3.8D-17, 4.2D-17, 6.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.952691 1 As dyy 29 -0.795153 1 As dzz + 21 -0.226854 1 As dyy 23 0.189341 1 As dzz + 24 -0.157538 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 5.222452D-01 + MO Center= -4.0D-18, 7.5D-18, 6.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.507697 1 As dyz 26 -0.925261 1 As dxz + 22 -0.359012 1 As dyz 20 0.220322 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 5.222452D-01 + MO Center= -7.1D-17, 1.6D-17, -2.5D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.761524 1 As dxy 19 -0.419453 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.222452D-01 + MO Center= -4.0D-17, -5.7D-18, -2.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.501986 1 As dxz 28 0.920413 1 As dyz + 20 -0.357652 1 As dxz 22 -0.219168 1 As dyz + 25 -0.162144 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.266766D+00 + MO Center= -8.5D-17, -1.9D-16, 7.5D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.351658 1 As s 24 -1.806590 1 As dxx + 27 -1.806590 1 As dyy 29 -1.806590 1 As dzz + 4 0.807738 1 As s 3 -0.604015 1 As s + 2 0.182315 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 8 7 10 + overlap 1.000 1.000 0.916 0.756 0.824 1.000 0.702 0.763 0.914 0.757 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 12 14 15 16 17 18 19 20 + overlap 0.757 0.922 0.909 0.845 1.000 0.699 0.703 0.971 1.000 0.800 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 21 24 23 27 25 26 28 29 + overlap 0.826 0.713 0.785 0.785 0.932 0.933 0.997 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.83E-4 2.87E-4 2.88E-4 4.81E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft: xc 6 6 6 0.55 0.55 0.55 0.55 0.55 0.55 9.18E-2 0.0 0.0 0.0 +dft:xcrho 54 63 72 9.60E-2 0.10 0.11 0.10 0.11 0.11 1.54E-3 0.0 0.0 0.0 +dft:tabcd 54 63 72 0.14 0.15 0.16 0.15 0.15 0.16 2.24E-3 0.0 0.0 0.0 +dft:ebf 54 63 72 4.40E-2 4.65E-2 4.90E-2 4.49E-2 4.61E-2 4.76E-2 6.61E-4 0.0 0.0 0.0 +dft:excf 54 63 72 0.11 0.11 0.12 0.11 0.11 0.12 1.60E-3 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 1.78E-3 1.78E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.66E-5 4.98E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.50E-3 2.00E-3 1.45E-3 1.46E-3 1.46E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 4.25E-3 5.00E-3 4.80E-3 4.80E-3 4.81E-3 8.01E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.55 0.55 0.55 0.55 0.55 0.55 9.20E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.00E-3 1.00E-3 3.68E-3 3.76E-3 3.79E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 9.75E-3 1.30E-2 1.25E-2 1.26E-2 1.26E-2 1.26E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.69 0.70 0.70 0.71 0.71 0.71 0.71 0.0 0.0 0.0 +dft:total 1 1 1 0.71 0.72 0.72 0.73 0.73 0.73 0.73 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F T T F 0.000000 1.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 2.5 + Time prior to 1st pass: 2.5 + + #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.89 12885689 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2233.1149060951 -2.23D+03 1.44D-02 6.27D-02 2.7 + 5.57D-03 5.12D-02 + d= 0,ls=0.0,diis 2 -2233.1294624629 -1.46D-02 3.36D-03 1.16D-03 2.8 + 3.41D-03 6.70D-04 + d= 0,ls=0.0,diis 3 -2233.1301868314 -7.24D-04 1.02D-03 2.71D-04 2.8 + 5.85D-04 1.97D-04 + d= 0,ls=0.0,diis 4 -2233.1303266884 -1.40D-04 5.03D-05 9.48D-07 2.9 + 4.01D-05 5.32D-07 + d= 0,ls=0.0,diis 5 -2233.1303270245 -3.36D-07 3.37D-06 8.65D-09 3.0 + 1.58D-05 1.83D-08 + d= 0,ls=0.0,diis 6 -2233.1303270366 -1.22D-08 4.01D-07 1.48D-11 3.1 + 5.29D-07 3.42D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2233.130327036630 + One electron energy = -3110.626422101514 + Coulomb energy = 958.100946620884 + Exchange-Corr. energy = -80.604851556000 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000012041 + + Total iterative time = 0.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.817706D+01 + MO Center= -2.2D-17, -1.3D-17, 9.8D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.670524 1 As pz 7 -0.603043 1 As py + 6 0.415514 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.032973D+00 + MO Center= 1.0D-16, 1.5D-17, -1.4D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.137544 1 As s 2 -0.487596 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.083642D+00 + MO Center= -4.7D-19, -1.3D-16, 1.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.771570 1 As px 10 -0.712129 1 As py + 6 0.308502 1 As px 7 -0.284735 1 As py + 11 -0.267737 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.083642D+00 + MO Center= 2.6D-17, -6.5D-20, 1.4D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.982143 1 As pz 10 -0.451415 1 As py + 8 0.392697 1 As pz 7 -0.180492 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.083642D+00 + MO Center= -3.9D-17, 2.3D-16, -3.5D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.757007 1 As px 10 0.680608 1 As py + 11 0.371272 1 As pz 6 0.302679 1 As px + 7 0.272132 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.644902D+00 + MO Center= 9.3D-17, 1.5D-17, 1.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.899202 1 As dyy 18 -0.808602 1 As dxx + + Vector 11 Occ=1.000000D+00 E=-1.644902D+00 + MO Center= -5.9D-17, -5.2D-18, 8.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.985997 1 As dzz 18 -0.571455 1 As dxx + 21 -0.414542 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.644902D+00 + MO Center= -7.6D-17, -1.2D-17, 3.4D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.271801 1 As dxy 20 -1.102811 1 As dxz + 22 0.327994 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.644902D+00 + MO Center= -1.3D-16, 7.0D-17, 8.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.286438 1 As dxz 19 1.132281 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.644902D+00 + MO Center= -1.4D-17, -5.2D-17, 6.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.682084 1 As dyz 20 0.264744 1 As dxz + 19 -0.204242 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-5.787234D-01 + MO Center= -2.8D-16, 5.2D-17, 5.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.624575 1 As s 5 0.437476 1 As s + 3 -0.409999 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.301462D-01 + MO Center= 7.5D-16, 9.4D-17, -6.4D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.640887 1 As pz 12 -0.478096 1 As px + 11 -0.255046 1 As pz 17 -0.254651 1 As pz + 9 0.190262 1 As px 15 0.189967 1 As px + + Vector 17 Occ=1.000000D+00 E=-2.301462D-01 + MO Center= -1.3D-17, 1.4D-16, 9.6D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.568046 1 As px 13 -0.471027 1 As py + 14 0.332132 1 As pz 9 -0.226058 1 As px + 15 -0.225708 1 As px 10 0.187449 1 As py + 16 0.187159 1 As py + + Vector 18 Occ=1.000000D+00 E=-2.301462D-01 + MO Center= 1.5D-16, -4.8D-16, 1.9D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.646100 1 As py 14 0.365796 1 As pz + 12 0.321873 1 As px 10 -0.257121 1 As py + 16 -0.256722 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.965604D-01 + MO Center= 1.1D-13, 2.6D-13, 2.2D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.118735 1 As s 4 -1.745860 1 As s + 24 -0.592524 1 As dxx 27 -0.592524 1 As dyy + 29 -0.592524 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.984704D-01 + MO Center= -1.8D-13, -1.6D-15, -1.4D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.007118 1 As px 12 0.897329 1 As px + 17 0.787772 1 As pz 14 0.701895 1 As pz + 9 -0.248370 1 As px 11 -0.194276 1 As pz + + Vector 21 Occ=0.000000D+00 E= 1.984704D-01 + MO Center= 7.6D-14, -2.5D-13, -9.2D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.154585 1 As py 13 1.028721 1 As py + 17 0.427296 1 As pz 14 0.380715 1 As pz + 15 -0.345424 1 As px 12 -0.307768 1 As px + 10 -0.284737 1 As py + + Vector 22 Occ=0.000000D+00 E= 1.984704D-01 + MO Center= -6.6D-15, -5.0D-15, 8.2D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.912030 1 As pz 14 0.812608 1 As pz + 15 -0.708070 1 As px 12 -0.630881 1 As px + 16 -0.549367 1 As py 13 -0.489479 1 As py + 11 -0.224920 1 As pz 9 0.174620 1 As px + + Vector 23 Occ=0.000000D+00 E= 3.901267D-01 + MO Center= -9.3D-17, 3.7D-16, -3.9D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 -0.893339 1 As dyy 24 0.874744 1 As dxx + 21 0.221094 1 As dyy 18 -0.216492 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.901267D-01 + MO Center= 2.3D-16, 6.8D-16, -7.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.020803 1 As dzz 24 -0.526506 1 As dxx + 27 -0.494298 1 As dyy 23 -0.252641 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 3.901267D-01 + MO Center= -9.3D-17, 1.1D-16, -8.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.435344 1 As dxz 25 -0.892352 1 As dxy + 28 -0.520242 1 As dyz 20 -0.355236 1 As dxz + 19 0.220850 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 3.901267D-01 + MO Center= -1.3D-16, -1.8D-16, 1.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.232861 1 As dxy 28 -1.226173 1 As dyz + 26 0.322041 1 As dxz 19 -0.305123 1 As dxy + 22 0.303468 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 3.901267D-01 + MO Center= -6.3D-16, -2.4D-16, -7.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.163187 1 As dyz 26 0.981444 1 As dxz + 25 0.900510 1 As dxy 22 -0.287880 1 As dyz + 20 -0.242900 1 As dxz 19 -0.222869 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.199798D+00 + MO Center= -7.3D-17, -2.9D-16, 8.0D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.428445 1 As s 24 -1.819121 1 As dxx + 27 -1.819121 1 As dyy 29 -1.819121 1 As dzz + 4 0.788288 1 As s 3 -0.617610 1 As s + 2 0.183138 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.817203D+01 + MO Center= 6.8D-18, 4.8D-19, -1.1D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.889390 1 As px 7 0.322104 1 As py + 8 -0.301889 1 As pz + + Vector 6 Occ=1.000000D+00 E=-7.026075D+00 + MO Center= -9.9D-17, -1.1D-17, 7.7D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136845 1 As s 2 -0.487855 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.074598D+00 + MO Center= -2.1D-16, -1.9D-16, -1.4D-18, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.795058 1 As py 9 0.736767 1 As px + 7 0.317870 1 As py 6 0.294564 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.074598D+00 + MO Center= 8.0D-17, 4.5D-17, -6.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.745041 1 As px 10 -0.680094 1 As py + 11 0.397186 1 As pz 6 0.297872 1 As px + 7 -0.271906 1 As py 8 0.158798 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.074598D+00 + MO Center= 1.2D-16, -4.2D-17, -6.0D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.008557 1 As pz 8 0.403228 1 As pz + 10 0.284121 1 As py 9 -0.278315 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.633740D+00 + MO Center= -2.1D-18, 1.8D-17, -3.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.992199 1 As dyy 18 -0.511405 1 As dxx + 23 -0.480794 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.633740D+00 + MO Center= -3.2D-17, 2.4D-18, 9.1D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.868273 1 As dzz 18 0.850376 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-1.633740D+00 + MO Center= 4.2D-17, -3.1D-17, 2.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.336496 1 As dxy 20 -1.080652 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.633740D+00 + MO Center= 1.8D-16, -2.1D-17, 5.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.295573 1 As dxz 19 1.057856 1 As dxy + 22 -0.396897 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.633740D+00 + MO Center= 2.6D-17, 2.1D-16, -1.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.671855 1 As dyz 20 0.329999 1 As dxz + 19 0.223469 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-4.348673D-01 + MO Center= 3.0D-16, 2.5D-16, 4.3D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.630474 1 As s 5 0.534739 1 As s + 3 -0.438255 1 As s + + Vector 16 Occ=0.000000D+00 E=-5.433254D-02 + MO Center= -2.6D-16, 1.8D-16, 1.4D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.556170 1 As py 16 -0.413476 1 As py + 12 -0.342905 1 As px 15 0.254927 1 As px + 10 -0.235723 1 As py + + Vector 17 Occ=0.000000D+00 E=-5.433254D-02 + MO Center= -5.1D-16, -1.6D-16, -1.8D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.651904 1 As pz 17 -0.484647 1 As pz + 11 -0.276298 1 As pz + + Vector 18 Occ=0.000000D+00 E=-5.433254D-02 + MO Center= -4.2D-16, -2.3D-16, -1.1D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.555379 1 As px 15 -0.412888 1 As px + 13 0.341546 1 As py 16 -0.253917 1 As py + 9 -0.235388 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.518809D-01 + MO Center= 9.1D-14, -1.3D-14, 6.8D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.191462 1 As s 4 -1.725699 1 As s + 24 -0.633594 1 As dxx 27 -0.633594 1 As dyy + 29 -0.633594 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.543933D-01 + MO Center= -2.1D-14, 3.4D-14, 9.1D-15, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.033063 1 As py 16 1.025105 1 As py + 12 -0.620330 1 As px 15 -0.615551 1 As px + 10 -0.295924 1 As py 14 0.271522 1 As pz + 17 0.269430 1 As pz 9 0.177696 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.543933D-01 + MO Center= -4.7D-15, -3.9D-15, 4.6D-15, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.754691 1 As px 15 0.748877 1 As px + 14 -0.734001 1 As pz 17 -0.728347 1 As pz + 13 0.646093 1 As py 16 0.641116 1 As py + 9 -0.216184 1 As px 11 0.210257 1 As pz + 10 -0.185076 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.543933D-01 + MO Center= -6.5D-14, -1.8D-14, -8.3D-14, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.955652 1 As pz 17 0.948290 1 As pz + 12 0.755900 1 As px 15 0.750077 1 As px + 11 -0.273750 1 As pz 9 -0.216530 1 As px + 13 0.202724 1 As py 16 0.201163 1 As py + + Vector 23 Occ=0.000000D+00 E= 5.240164D-01 + MO Center= -1.8D-16, -6.8D-17, 2.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.968542 1 As dxx 27 -0.764973 1 As dyy + 18 -0.230716 1 As dxx 29 -0.203568 1 As dzz + 21 0.182224 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 5.240164D-01 + MO Center= 1.1D-16, -1.0D-16, 6.2D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.000845 1 As dzz 27 -0.676718 1 As dyy + 24 -0.324127 1 As dxx 23 -0.238411 1 As dzz + 21 0.161201 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 5.240164D-01 + MO Center= 4.0D-17, -5.2D-21, -4.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.523511 1 As dxz 28 -0.645692 1 As dyz + 25 -0.625612 1 As dxy 20 -0.362915 1 As dxz + 22 0.153810 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.240164D-01 + MO Center= 1.6D-16, -3.9D-16, -7.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.635385 1 As dxy 28 -0.489356 1 As dyz + 26 0.464154 1 As dxz 19 -0.389564 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.240164D-01 + MO Center= -1.9D-17, 1.1D-17, -2.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.572580 1 As dyz 26 0.769980 1 As dxz + 22 -0.374603 1 As dyz 25 0.252027 1 As dxy + 20 -0.183416 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.270146D+00 + MO Center= 2.4D-16, 2.4D-16, -1.5D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.349954 1 As s 24 -1.806341 1 As dxx + 27 -1.806341 1 As dyy 29 -1.806341 1 As dzz + 4 0.809906 1 As s 3 -0.603045 1 As s + 2 0.182585 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 9 7 10 + overlap 1.000 1.000 0.767 0.766 0.999 1.000 0.811 0.752 0.929 0.915 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 17 16 18 19 22 + overlap 0.915 0.985 0.980 0.968 1.000 0.819 0.849 0.779 1.000 0.952 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 21 23 24 25 26 27 28 29 + overlap 0.956 0.978 0.976 0.976 0.985 0.884 0.899 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.85E-4 2.86E-4 2.88E-4 4.79E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft: xc 6 6 6 0.54 0.54 0.55 0.55 0.55 0.55 9.14E-2 0.0 0.0 0.0 +dft:xcrho 48 63 78 9.90E-2 0.10 0.10 0.10 0.10 0.11 1.39E-3 0.0 0.0 0.0 +dft:tabcd 48 63 78 0.15 0.16 0.16 0.15 0.15 0.16 2.05E-3 0.0 0.0 0.0 +dft:ebf 48 63 78 4.70E-2 4.90E-2 5.30E-2 4.44E-2 4.61E-2 4.81E-2 6.16E-4 0.0 0.0 0.0 +dft:excf 48 63 78 0.11 0.11 0.11 0.11 0.11 0.12 1.50E-3 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 1.76E-3 1.76E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.63E-5 4.71E-5 4.86E-5 8.11E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.45E-3 1.45E-3 1.46E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.00E-3 5.00E-3 4.81E-3 4.81E-3 4.82E-3 8.03E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.54 0.54 0.55 0.55 0.55 0.55 9.15E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.75E-3 3.00E-3 3.67E-3 3.76E-3 3.80E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 9.00E-3 1.20E-2 1.27E-2 1.27E-2 1.27E-2 1.27E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.69 0.69 0.70 0.70 0.70 0.70 0.70 0.0 0.0 0.0 +dft:total 1 1 1 0.70 0.71 0.72 0.73 0.73 0.73 0.73 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.41D-04s + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 1.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + mPW91 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 3.2 + Time prior to 1st pass: 3.2 + + #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.89 12885689 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2233.8734976281 -2.23D+03 1.71D-02 9.28D-02 3.4 + 7.73D-03 8.19D-02 + d= 0,ls=0.0,diis 2 -2233.8896616545 -1.62D-02 7.42D-03 2.96D-03 3.4 + 4.43D-03 1.29D-03 + d= 0,ls=0.0,diis 3 -2233.8915099021 -1.85D-03 2.35D-03 1.13D-03 3.5 + 1.32D-03 6.43D-04 + d= 0,ls=0.0,diis 4 -2233.8921947629 -6.85D-04 9.96D-05 4.37D-06 3.6 + 9.56D-05 4.80D-06 + d= 0,ls=0.0,diis 5 -2233.8921963565 -1.59D-06 2.71D-06 8.14D-10 3.6 + 1.42D-06 2.43D-10 + d= 0,ls=0.0,diis 6 -2233.8921963571 -6.48D-10 3.18D-08 1.48D-13 3.7 + 4.72D-08 3.00D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2233.892196357108 + One electron energy = -3110.369102730741 + Coulomb energy = 957.825073243303 + Exchange-Corr. energy = -81.348166869670 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000012431 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.767521D+01 + MO Center= 3.1D-17, -7.8D-18, 2.1D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.897958 1 As pz 6 0.400412 1 As px + + Vector 6 Occ=1.000000D+00 E=-6.757131D+00 + MO Center= 3.2D-17, -1.8D-16, 2.9D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.126848 1 As s 2 -0.488373 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.864514D+00 + MO Center= -9.6D-18, 1.7D-16, -1.6D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.827871 1 As py 9 0.641242 1 As px + 7 0.330764 1 As py 11 -0.276612 1 As pz + 6 0.256199 1 As px + + Vector 8 Occ=1.000000D+00 E=-4.864514D+00 + MO Center= -7.4D-17, -9.8D-17, -4.3D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.871628 1 As px 10 -0.589103 1 As py + 6 0.348247 1 As px 11 0.257483 1 As pz + 7 -0.235368 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.864514D+00 + MO Center= -8.2D-17, 2.8D-18, -6.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.015019 1 As pz 8 0.405537 1 As pz + 10 0.375050 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.522894D+00 + MO Center= 5.3D-17, 2.0D-16, 1.0D-16, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.979560 1 As dyy 23 -0.591564 1 As dzz + 18 -0.387996 1 As dxx + + Vector 11 Occ=1.000000D+00 E=-1.522894D+00 + MO Center= 7.2D-17, -6.9D-18, 9.1D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.900185 1 As dxx 23 -0.788726 1 As dzz + 19 0.181531 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.522894D+00 + MO Center= -1.4D-17, -3.7D-17, 3.9D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.661512 1 As dyz 19 -0.364659 1 As dxy + 20 0.162502 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.522894D+00 + MO Center= -9.2D-17, 3.5D-17, -2.0D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.640233 1 As dxy 22 0.374606 1 As dyz + 20 -0.247438 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.522894D+00 + MO Center= 6.4D-17, 2.1D-18, 3.5D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.686517 1 As dxz 19 0.283442 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-5.203267D-01 + MO Center= -2.4D-16, -1.9D-15, -1.2D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643574 1 As s 5 0.442960 1 As s + 3 -0.418225 1 As s + + Vector 16 Occ=1.000000D+00 E=-1.970487D-01 + MO Center= 3.8D-16, 7.4D-17, -9.7D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.632935 1 As pz 13 -0.438346 1 As py + 17 -0.257007 1 As pz 11 -0.252995 1 As pz + 12 -0.233757 1 As px 16 0.177993 1 As py + 10 0.175214 1 As py + + Vector 17 Occ=1.000000D+00 E=-1.970487D-01 + MO Center= 4.2D-16, 1.3D-15, 1.4D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.646429 1 As py 14 0.473831 1 As pz + 16 -0.262486 1 As py 10 -0.258389 1 As py + 17 -0.192402 1 As pz 11 -0.189399 1 As pz + + Vector 18 Occ=1.000000D+00 E=-1.970487D-01 + MO Center= 3.6D-16, -1.1D-15, -9.1D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.766644 1 As px 15 -0.311300 1 As px + 9 -0.306441 1 As px 13 -0.193336 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.615313D-01 + MO Center= -6.2D-14, -9.2D-14, -5.4D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.086005 1 As s 4 -1.749376 1 As s + 24 -0.573293 1 As dxx 27 -0.573293 1 As dyy + 29 -0.573293 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.666039D-01 + MO Center= 4.6D-14, 1.4D-14, -2.3D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.104085 1 As px 12 0.987561 1 As px + 17 -0.550010 1 As pz 14 -0.491962 1 As pz + 16 0.331814 1 As py 13 0.296795 1 As py + 9 -0.274394 1 As px + + Vector 21 Occ=0.000000D+00 E= 1.666039D-01 + MO Center= 3.5D-14, 1.4D-14, 7.9D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.151969 1 As pz 14 1.030392 1 As pz + 15 0.511819 1 As px 12 0.457802 1 As px + 11 -0.286295 1 As pz 16 0.206450 1 As py + 13 0.184662 1 As py + + Vector 22 Occ=0.000000D+00 E= 1.666039D-01 + MO Center= -2.0D-14, 6.4D-14, -2.2D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.216097 1 As py 13 1.087751 1 As py + 15 -0.388140 1 As px 12 -0.347176 1 As px + 10 -0.302232 1 As py + + Vector 23 Occ=0.000000D+00 E= 3.533087D-01 + MO Center= -1.3D-16, 7.9D-17, 1.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.644706 1 As dxz 28 0.501422 1 As dyz + 20 -0.411626 1 As dxz 24 -0.225372 1 As dxx + 27 0.157926 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 3.533087D-01 + MO Center= 2.0D-16, 3.0D-16, -1.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.947829 1 As dxx 27 -0.715536 1 As dyy + 26 0.431887 1 As dxz 18 -0.237216 1 As dxx + 29 -0.232293 1 As dzz 21 0.179080 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 3.533087D-01 + MO Center= 5.7D-17, 2.8D-16, 3.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.988922 1 As dzz 27 -0.708981 1 As dyy + 24 -0.279941 1 As dxx 23 -0.247501 1 As dzz + 21 0.177439 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 3.533087D-01 + MO Center= -3.1D-16, 9.9D-16, 1.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.692299 1 As dxy 28 -0.498056 1 As dyz + 19 -0.423537 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.533087D-01 + MO Center= -5.5D-17, 8.2D-16, -3.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.620126 1 As dyz 25 0.486799 1 As dxy + 26 -0.477956 1 As dxz 22 -0.405474 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.133359D+00 + MO Center= -6.3D-17, -3.0D-16, 2.3D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.455033 1 As s 24 -1.823728 1 As dxx + 27 -1.823728 1 As dyy 29 -1.823728 1 As dzz + 4 0.760900 1 As s 3 -0.626102 1 As s + 2 0.180286 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.767139D+01 + MO Center= 4.9D-17, 5.2D-17, -1.7D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.682902 1 As py 6 0.644965 1 As px + 8 -0.322321 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.751170D+00 + MO Center= -1.5D-16, -1.1D-16, 3.2D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.127000 1 As s 2 -0.488608 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.857550D+00 + MO Center= -1.6D-17, 2.8D-17, -7.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.933732 1 As px 10 -0.549015 1 As py + 6 0.373005 1 As px 7 -0.219319 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.857550D+00 + MO Center= -3.8D-17, 3.2D-17, 8.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.082421 1 As pz 8 0.432403 1 As pz + + Vector 9 Occ=1.000000D+00 E=-4.857550D+00 + MO Center= -7.4D-17, 2.4D-16, 9.9D-18, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.932925 1 As py 9 0.550150 1 As px + 7 0.372683 1 As py 6 0.219773 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.511261D+00 + MO Center= -3.1D-16, -3.4D-16, -4.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.936872 1 As dxx 21 -0.567686 1 As dyy + 19 -0.514992 1 As dxy 23 -0.369185 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.511261D+00 + MO Center= -1.9D-17, 8.5D-17, -1.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.879838 1 As dzz 21 0.806322 1 As dyy + 19 -0.266467 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.511261D+00 + MO Center= -3.4D-17, 1.1D-16, 1.5D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.548837 1 As dyz 19 -0.530269 1 As dxy + 20 -0.501141 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.511261D+00 + MO Center= -4.1D-17, -1.0D-17, -2.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.434464 1 As dxy 22 0.665523 1 As dyz + 20 0.414395 1 As dxz 18 0.265687 1 As dxx + 23 -0.260345 1 As dzz + + Vector 14 Occ=1.000000D+00 E=-1.511261D+00 + MO Center= -2.2D-17, 3.3D-18, 1.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.583404 1 As dxz 19 -0.523483 1 As dxy + 22 0.310334 1 As dyz 18 -0.152827 1 As dxx + + Vector 15 Occ=1.000000D+00 E=-4.167921D-01 + MO Center= 9.8D-17, -1.5D-15, -7.4D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.654349 1 As s 5 0.517959 1 As s + 3 -0.442911 1 As s + + Vector 16 Occ=0.000000D+00 E=-9.249810D-02 + MO Center= -2.5D-15, 2.3D-15, -1.3D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.625197 1 As pz 13 -0.375267 1 As py + 17 -0.342617 1 As pz 11 -0.255819 1 As pz + 16 0.205651 1 As py 10 0.153552 1 As py + + Vector 17 Occ=0.000000D+00 E=-9.249810D-02 + MO Center= -2.3D-16, 2.4D-15, 1.8D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.623601 1 As py 14 0.349976 1 As pz + 16 -0.341742 1 As py 10 -0.255166 1 As py + 17 -0.191792 1 As pz 12 0.168716 1 As px + + Vector 18 Occ=0.000000D+00 E=-9.249810D-02 + MO Center= 4.1D-15, -1.1D-15, -1.5D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.709388 1 As px 15 -0.388755 1 As px + 9 -0.290269 1 As px 14 -0.162702 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.207374D-01 + MO Center= 2.7D-15, -4.2D-15, -4.9D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.248827 1 As pz 14 1.182379 1 As pz + 11 -0.333271 1 As pz + + Vector 20 Occ=0.000000D+00 E= 2.207374D-01 + MO Center= -1.4D-14, -6.4D-14, 4.8D-15, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.224270 1 As py 13 1.159128 1 As py + 10 -0.326718 1 As py 15 0.263018 1 As px + 12 0.249023 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.207374D-01 + MO Center= 4.9D-14, -1.0D-14, 3.6D-15, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.225562 1 As px 12 1.160351 1 As px + 9 -0.327063 1 As px 16 -0.256490 1 As py + 13 -0.242843 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.278385D-01 + MO Center= -4.3D-14, 7.6D-14, 4.0D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.141415 1 As s 4 -1.731495 1 As s + 24 -0.603850 1 As dxx 27 -0.603850 1 As dyy + 29 -0.603850 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.739524D-01 + MO Center= 7.3D-16, -4.9D-17, 6.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.837332 1 As dxy 26 0.702761 1 As dxz + 28 0.664904 1 As dyz 24 0.612806 1 As dxx + 29 -0.608391 1 As dzz 19 -0.202890 1 As dxy + 20 -0.170283 1 As dxz 22 -0.161110 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 4.739524D-01 + MO Center= 2.1D-16, 4.7D-16, 4.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.944740 1 As dyy 26 -0.596990 1 As dxz + 29 -0.532250 1 As dzz 24 -0.412490 1 As dxx + 28 0.239201 1 As dyz 21 -0.228916 1 As dyy + 25 0.151383 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 4.739524D-01 + MO Center= 2.7D-15, -6.7D-16, -1.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.415749 1 As dxz 25 -0.821480 1 As dxy + 27 0.363203 1 As dyy 20 -0.343044 1 As dxz + 24 -0.258096 1 As dxx 19 0.199049 1 As dxy + 28 -0.173619 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.739524D-01 + MO Center= 3.7D-17, -6.2D-17, 2.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.252481 1 As dxy 28 -0.993829 1 As dyz + 26 0.440336 1 As dxz 24 -0.351710 1 As dxx + 19 -0.303483 1 As dxy 22 0.240810 1 As dyz + 29 0.217912 1 As dzz + + Vector 27 Occ=0.000000D+00 E= 4.739524D-01 + MO Center= 1.1D-15, -7.5D-16, 1.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.269378 1 As dyz 29 0.575206 1 As dzz + 24 -0.553924 1 As dxx 25 0.401118 1 As dxy + 22 -0.307578 1 As dyz 26 0.282778 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.206412D+00 + MO Center= -2.6D-16, 1.4D-16, 4.8D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.397335 1 As s 24 -1.814713 1 As dxx + 27 -1.814713 1 As dyy 29 -1.814713 1 As dzz + 4 0.773456 1 As s 3 -0.613740 1 As s + 2 0.179124 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 7 8 11 + overlap 1.000 1.000 0.956 0.944 0.963 1.000 0.968 0.977 0.954 0.877 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 13 14 15 16 17 18 22 21 + overlap 0.780 0.917 0.813 0.842 1.000 0.910 0.981 0.910 1.000 0.758 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 19 20 25 24 24 26 27 28 29 + overlap 0.887 0.866 0.761 0.693 0.678 0.828 0.617 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7508 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.84E-4 2.85E-4 2.87E-4 4.78E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft: xc 6 6 6 0.46 0.46 0.46 0.47 0.47 0.47 7.77E-2 0.0 0.0 0.0 +dft:xcrho 54 63 78 0.11 0.11 0.11 0.11 0.11 0.12 1.49E-3 0.0 0.0 0.0 +dft:tabcd 54 63 78 0.15 0.15 0.16 0.15 0.16 0.16 2.08E-3 0.0 0.0 0.0 +dft:ebf 54 63 78 4.30E-2 4.62E-2 5.00E-2 4.54E-2 4.61E-2 4.73E-2 6.06E-4 0.0 0.0 0.0 +dft:excf 54 63 78 1.30E-2 1.67E-2 1.80E-2 1.66E-2 1.76E-2 1.83E-2 2.35E-4 0.0 0.0 0.0 +dft:diag 13 13 13 4.00E-3 4.00E-3 4.00E-3 1.82E-3 1.82E-3 1.82E-3 1.40E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.73E-5 5.17E-5 8.62E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.45E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 6.00E-3 6.00E-3 4.86E-3 4.86E-3 4.87E-3 8.11E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.46 0.46 0.46 0.47 0.47 0.47 7.78E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.00E-3 2.00E-3 3.68E-3 3.78E-3 3.81E-3 4.19E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 1.10E-2 1.30E-2 1.27E-2 1.27E-2 1.27E-2 1.27E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.61 0.61 0.62 0.62 0.62 0.62 0.62 0.0 0.0 0.0 +dft:total 1 1 1 0.63 0.63 0.64 0.65 0.65 0.65 0.65 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 0.6s wall: 0.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.051510 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F T F 0.000000 1.431690 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.052 local + OPTX Exchange Functional 1.432 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 3.9 + Time prior to 1st pass: 3.9 + + #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.89 12885689 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2234.4243462655 -2.23D+03 1.87D-02 9.28D-02 4.0 + 7.50D-03 8.24D-02 + d= 0,ls=0.0,diis 2 -2234.4404099797 -1.61D-02 7.51D-03 3.90D-03 4.1 + 5.81D-03 1.95D-03 + d= 0,ls=0.0,diis 3 -2234.4424126485 -2.00D-03 2.43D-03 1.53D-03 4.1 + 1.65D-03 1.04D-03 + d= 0,ls=0.0,diis 4 -2234.4432673104 -8.55D-04 1.70D-04 2.77D-06 4.2 + 1.24D-04 1.32D-06 + d= 0,ls=0.0,diis 5 -2234.4432698223 -2.51D-06 5.49D-06 7.40D-09 4.3 + 8.53D-06 5.55D-09 + d= 0,ls=0.0,diis 6 -2234.4432698282 -5.90D-09 1.36D-07 7.72D-12 4.3 + 2.00D-07 1.06D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2234.443269828195 + One electron energy = -3111.374841061004 + Coulomb energy = 958.883990809685 + Exchange-Corr. energy = -81.952419576876 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000010956 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.774303D+01 + MO Center= -1.8D-17, 2.5D-17, 2.9D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.851827 1 As px 7 0.499056 1 As py + + Vector 6 Occ=1.000000D+00 E=-6.798626D+00 + MO Center= 1.2D-16, -6.2D-17, 1.5D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.132462 1 As s 2 -0.488340 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.900270D+00 + MO Center= 1.5D-16, 8.6D-17, 1.3D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.896569 1 As pz 9 -0.510581 1 As px + 8 0.358017 1 As pz 10 -0.332950 1 As py + 6 -0.203884 1 As px + + Vector 8 Occ=1.000000D+00 E=-4.900270D+00 + MO Center= -1.4D-16, 2.1D-16, 5.9D-19, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.774929 1 As py 9 0.745739 1 As px + 7 -0.309444 1 As py 6 0.297787 1 As px + + Vector 9 Occ=1.000000D+00 E=-4.900270D+00 + MO Center= 6.0D-17, -1.1D-16, -7.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.681186 1 As py 9 0.598804 1 As px + 11 0.593973 1 As pz 7 0.272010 1 As py + 6 0.239114 1 As px 8 0.237185 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.552154D+00 + MO Center= -5.2D-18, 3.9D-18, 3.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.897377 1 As dyy 23 -0.810629 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.552154D+00 + MO Center= -5.4D-18, 1.7D-16, -2.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.606347 1 As dxy 22 0.537133 1 As dyz + 20 -0.271102 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.552154D+00 + MO Center= -1.9D-16, -4.9D-19, 1.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.951483 1 As dxx 23 -0.541605 1 As dzz + 20 -0.446679 1 As dxz 21 -0.409878 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-1.552154D+00 + MO Center= 8.8D-18, 3.0D-17, 1.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.537618 1 As dyz 19 -0.588248 1 As dxy + 20 -0.451838 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.552154D+00 + MO Center= 3.8D-17, -6.9D-17, 8.8D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.569653 1 As dxz 22 0.538072 1 As dyz + 18 0.241971 1 As dxx 23 -0.165710 1 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.233980D-01 + MO Center= 1.4D-15, -1.5D-15, -1.1D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.640271 1 As s 5 0.413459 1 As s + 3 -0.407758 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.010392D-01 + MO Center= 3.0D-16, -8.1D-16, -4.7D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.752344 1 As pz 11 -0.296933 1 As pz + 17 -0.280593 1 As pz 13 -0.277341 1 As py + 12 0.182637 1 As px + + Vector 17 Occ=1.000000D+00 E=-2.010392D-01 + MO Center= 4.9D-16, 2.0D-15, -2.7D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.535365 1 As py 12 0.532043 1 As px + 14 -0.326512 1 As pz 10 0.211296 1 As py + 9 -0.209985 1 As px 16 0.199669 1 As py + 15 -0.198430 1 As px + + Vector 18 Occ=1.000000D+00 E=-2.010392D-01 + MO Center= 2.6D-17, -5.3D-15, -1.0D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.599891 1 As px 13 0.559251 1 As py + 9 -0.236763 1 As px 15 -0.223735 1 As px + 10 -0.220723 1 As py 16 -0.208577 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.736922D-01 + MO Center= 1.2D-14, -7.9D-15, 3.9D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.208572 1 As pz 14 1.064861 1 As pz + 15 0.353587 1 As px 12 0.311542 1 As px + 11 -0.292885 1 As pz 16 -0.242096 1 As py + 13 -0.213308 1 As py + + Vector 20 Occ=0.000000D+00 E= 1.736922D-01 + MO Center= -4.0D-14, -5.2D-13, -9.2D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.258853 1 As py 13 1.109163 1 As py + 10 -0.305070 1 As py 17 0.223434 1 As pz + 14 0.196866 1 As pz + + Vector 21 Occ=0.000000D+00 E= 1.736922D-01 + MO Center= 2.4D-13, -5.1D-15, -7.2D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.228662 1 As px 12 1.082562 1 As px + 17 -0.365666 1 As pz 14 -0.322185 1 As pz + 9 -0.297754 1 As px + + Vector 22 Occ=0.000000D+00 E= 1.750961D-01 + MO Center= -2.1D-13, 5.3D-13, 1.2D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.071905 1 As s 4 -1.753160 1 As s + 24 -0.565476 1 As dxx 27 -0.565476 1 As dyy + 29 -0.565476 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 3.417641D-01 + MO Center= -1.9D-15, 1.9D-15, 1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.979248 1 As dyy 24 -0.549673 1 As dxx + 26 0.433288 1 As dxz 29 -0.429576 1 As dzz + 21 -0.241121 1 As dyy 25 -0.199551 1 As dxy + + Vector 24 Occ=0.000000D+00 E= 3.417641D-01 + MO Center= 1.4D-16, -1.7D-17, 7.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.366856 1 As dxz 28 1.071570 1 As dyz + 20 -0.336561 1 As dxz 22 -0.263853 1 As dyz + 25 0.186086 1 As dxy 27 -0.151312 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 3.417641D-01 + MO Center= -1.6D-16, -6.4D-17, -3.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.894084 1 As dzz 24 -0.786373 1 As dxx + 25 -0.504011 1 As dxy 23 -0.220151 1 As dzz + 18 0.193629 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 3.417641D-01 + MO Center= -1.1D-16, 3.5D-16, 4.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.383338 1 As dyz 26 -0.986374 1 As dxz + 25 -0.369265 1 As dxy 22 -0.340620 1 As dyz + 20 0.242875 1 As dxz 27 0.169874 1 As dyy + 29 -0.152032 1 As dzz + + Vector 27 Occ=0.000000D+00 E= 3.417641D-01 + MO Center= 1.4D-15, 2.9D-15, 1.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.631766 1 As dxy 19 -0.401790 1 As dxy + 24 -0.327754 1 As dxx 26 -0.308917 1 As dxz + 28 0.212725 1 As dyz 29 0.185572 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.136420D+00 + MO Center= 2.9D-16, -1.4D-16, -5.4D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.470699 1 As s 24 -1.825876 1 As dxx + 27 -1.825876 1 As dyy 29 -1.825876 1 As dzz + 4 0.759137 1 As s 3 -0.627928 1 As s + 2 0.180035 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.773871D+01 + MO Center= 7.7D-17, 7.9D-17, 3.7D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.691442 1 As py 6 0.682407 1 As px + 8 0.206373 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.795011D+00 + MO Center= 2.0D-16, -2.0D-16, 8.8D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.131539 1 As s 2 -0.488642 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.895678D+00 + MO Center= 4.8D-17, 2.0D-16, -6.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.033189 1 As pz 8 0.412508 1 As pz + 10 0.325710 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.895678D+00 + MO Center= -1.4D-16, -6.3D-17, 5.3D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.002611 1 As px 6 0.400300 1 As px + 10 0.375310 1 As py 11 -0.176160 1 As pz + + Vector 9 Occ=1.000000D+00 E=-4.895678D+00 + MO Center= -5.7D-17, 3.0D-16, -4.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.964456 1 As py 9 -0.410288 1 As px + 7 0.385066 1 As py 11 -0.280371 1 As pz + 6 -0.163811 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.541875D+00 + MO Center= -1.2D-18, 3.0D-17, -3.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.854924 1 As dzz 21 0.844835 1 As dyy + 20 -0.182059 1 As dxz 22 -0.157606 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-1.541875D+00 + MO Center= 4.7D-16, -7.3D-17, 2.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.707131 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.541875D+00 + MO Center= -4.3D-18, -2.8D-17, 3.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.611691 1 As dxz 22 -0.526349 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.541875D+00 + MO Center= 2.5D-17, -1.0D-16, -3.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.974708 1 As dxx 23 -0.499679 1 As dzz + 21 -0.475029 1 As dyy 20 0.278735 1 As dxz + 19 -0.171146 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.541875D+00 + MO Center= -6.9D-18, -4.9D-17, -7.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.628038 1 As dyz 20 0.498863 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-3.889107D-01 + MO Center= 4.3D-16, -1.8D-15, -2.0D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.634653 1 As s 5 0.567236 1 As s + 3 -0.446558 1 As s + + Vector 16 Occ=0.000000D+00 E=-7.192091D-02 + MO Center= -2.4D-15, -4.5D-16, 1.7D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.479598 1 As pz 12 0.477174 1 As px + 17 0.324315 1 As pz 15 -0.322676 1 As px + 11 0.199767 1 As pz 9 -0.198757 1 As px + + Vector 17 Occ=0.000000D+00 E=-7.192091D-02 + MO Center= 1.5D-15, -1.2D-16, 7.4D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.480395 1 As px 14 0.458339 1 As pz + 15 -0.324854 1 As px 17 -0.309939 1 As pz + 9 -0.200099 1 As px 11 -0.190912 1 As pz + + Vector 18 Occ=0.000000D+00 E=-7.192091D-02 + MO Center= 3.6D-16, 9.1D-16, -1.3D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.660792 1 As py 16 -0.446843 1 As py + 10 -0.275239 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.267556D-01 + MO Center= 2.5D-14, 7.2D-15, 5.8D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.130585 1 As pz 14 1.117077 1 As pz + 15 0.479242 1 As px 12 0.473516 1 As px + 11 -0.316973 1 As pz + + Vector 20 Occ=0.000000D+00 E= 2.267556D-01 + MO Center= -1.3D-14, -6.3D-15, 6.1D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.016278 1 As px 12 1.004136 1 As px + 16 0.501895 1 As py 13 0.495899 1 As py + 17 -0.492345 1 As pz 14 -0.486462 1 As pz + 9 -0.284926 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.267556D-01 + MO Center= 7.1D-14, -1.6D-13, -1.1D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.120712 1 As py 13 1.107322 1 As py + 15 -0.514421 1 As px 12 -0.508275 1 As px + 10 -0.314205 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.302470D-01 + MO Center= -8.5D-14, 1.5D-13, -5.3D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.171532 1 As s 4 -1.729817 1 As s + 24 -0.623308 1 As dxx 27 -0.623308 1 As dyy + 29 -0.623308 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.994216D-01 + MO Center= 6.9D-17, -6.0D-16, -1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.882643 1 As dzz 26 -0.794232 1 As dxz + 24 -0.587524 1 As dxx 27 -0.295118 1 As dyy + 28 -0.238273 1 As dyz 23 -0.208526 1 As dzz + 20 0.187639 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 4.994216D-01 + MO Center= -3.7D-16, -4.9D-16, 3.8D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.936124 1 As dyy 24 -0.797623 1 As dxx + 21 -0.221161 1 As dyy 25 0.215043 1 As dxy + 18 0.188440 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 4.994216D-01 + MO Center= 1.2D-15, 2.6D-16, 1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.283311 1 As dxy 26 -1.013575 1 As dxz + 28 0.596562 1 As dyz 19 -0.303184 1 As dxy + 20 0.239459 1 As dxz 29 -0.170011 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 4.994216D-01 + MO Center= 1.3D-16, 1.1D-15, 4.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.622921 1 As dyz 25 -0.666293 1 As dxy + 22 -0.383418 1 As dyz 19 0.157413 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.994216D-01 + MO Center= -7.1D-16, 2.0D-15, 6.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.204071 1 As dxz 25 0.986498 1 As dxy + 29 0.451428 1 As dzz 28 0.288392 1 As dyz + 20 -0.284464 1 As dxz 27 -0.281161 1 As dyy + 19 -0.233062 1 As dxy 24 -0.170267 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.225479D+00 + MO Center= 1.5D-16, -1.1D-16, -3.4D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.362045 1 As s 24 -1.808192 1 As dxx + 27 -1.808192 1 As dyy 29 -1.808192 1 As dzz + 4 0.790204 1 As s 3 -0.608662 1 As s + 2 0.179424 1 As s + alpha - beta orbital overlaps ----------------------------- @@ -2425,2160 +5847,143 @@ set dft:direct F alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 4 3 5 6 8 9 7 10 - overlap 1.000 1.000 0.733 0.728 0.721 1.000 0.763 0.881 0.653 0.930 + overlap 1.000 1.000 0.929 0.965 0.962 1.000 0.676 0.928 0.741 0.987 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 15 17 17 18 22 20 - overlap 0.931 0.947 0.949 0.995 1.000 0.746 0.623 0.861 1.000 0.682 + beta 11 13 14 12 15 17 16 17 19 21 + overlap 0.940 0.908 0.789 0.729 0.999 0.697 0.791 0.705 0.941 0.863 alpha 21 22 23 24 25 26 27 28 29 - beta 21 20 27 25 23 23 26 28 29 - overlap 0.755 0.728 0.895 0.958 0.703 0.697 0.902 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7508 (Exact = 3.7500) - - - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 3.9s wall: 3.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.19430000 Hartree-Fock Exchange - 1.00000000 B97 Exchange (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 6.5 - Time prior to 1st pass: 6.5 - - #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.47 12467879 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2233.0800086377 -2.23D+03 1.47D-02 6.94D-02 7.5 - 5.70D-03 5.78D-02 - d= 0,ls=0.0,diis 2 -2233.0948597820 -1.49D-02 3.62D-03 1.29D-03 8.0 - 3.55D-03 7.19D-04 - d= 0,ls=0.0,diis 3 -2233.0956511972 -7.91D-04 1.10D-03 3.18D-04 8.4 - 6.43D-04 2.29D-04 - d= 0,ls=0.0,diis 4 -2233.0958158431 -1.65D-04 5.54D-05 8.85D-07 8.9 - 2.82D-05 4.48D-07 - d= 0,ls=0.0,diis 5 -2233.0958161566 -3.14D-07 3.38D-06 8.61D-09 9.4 - 1.50D-05 1.69D-08 - d= 0,ls=0.0,diis 6 -2233.0958161680 -1.14D-08 3.76D-07 1.27D-11 9.8 - 5.45D-07 3.57D-11 - - - Total DFT energy = -2233.095816168042 - One electron energy = -3110.690607488091 - Coulomb energy = 958.167492070725 - Exchange-Corr. energy = -80.572700750675 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000011934 - - Total iterative time = 3.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.814422D+01 - MO Center= 4.4D-18, -1.8D-17, -4.4D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.645931 1 As py 6 -0.548397 1 As px - 8 0.517653 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.013708D+00 - MO Center= 1.0D-16, -7.7D-17, 4.4D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.137030 1 As s 2 -0.487668 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.069205D+00 - MO Center= 9.5D-17, 1.1D-16, 2.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.832877 1 As py 9 0.690037 1 As px - 7 0.332998 1 As py 6 0.275888 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.069205D+00 - MO Center= -4.4D-16, 2.1D-16, -6.1D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.735117 1 As px 10 -0.645738 1 As py - 11 -0.465586 1 As pz 6 0.293912 1 As px - 7 -0.258177 1 As py 8 -0.186149 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.069205D+00 - MO Center= -1.1D-16, 1.3D-16, -2.5D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.976251 1 As pz 9 0.396985 1 As px - 8 0.390322 1 As pz 10 -0.251956 1 As py - 6 0.158721 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.638092D+00 - MO Center= 1.1D-16, 3.2D-17, 9.4D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.902392 1 As dxx 21 -0.804101 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-1.638092D+00 - MO Center= -6.9D-19, -3.3D-17, 8.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.985279 1 As dzz 21 -0.577763 1 As dyy - 18 -0.407516 1 As dxx - - Vector 12 Occ=1.000000D+00 E=-1.638092D+00 - MO Center= 5.0D-18, -3.3D-17, 5.5D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.682472 1 As dyz 20 -0.313452 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.638092D+00 - MO Center= 4.9D-17, 4.3D-17, 1.6D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.636893 1 As dxz 19 0.390249 1 As dxy - 22 0.330760 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-1.638092D+00 - MO Center= 8.4D-17, -7.0D-17, 1.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.666317 1 As dxy 20 -0.404330 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-5.746650D-01 - MO Center= -3.6D-16, -7.1D-16, -4.6D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.625873 1 As s 5 0.436369 1 As s - 3 -0.410474 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.279578D-01 - MO Center= 3.1D-16, -5.8D-16, -2.1D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.764537 1 As px 9 -0.304094 1 As px - 15 -0.301962 1 As px 13 -0.260596 1 As py - - Vector 17 Occ=1.000000D+00 E=-2.279578D-01 - MO Center= -1.4D-16, -9.8D-17, 1.8D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.640415 1 As py 14 0.463915 1 As pz - 10 -0.254724 1 As py 16 -0.252938 1 As py - 11 -0.184522 1 As pz 17 -0.183228 1 As pz - 12 0.177657 1 As px - - Vector 18 Occ=1.000000D+00 E=-2.279578D-01 - MO Center= 1.3D-16, 2.7D-16, -6.5D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.661218 1 As pz 13 -0.422929 1 As py - 11 -0.262999 1 As pz 17 -0.261155 1 As pz - 12 -0.202069 1 As px 10 0.168220 1 As py - 16 0.167040 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.947648D-01 - MO Center= -1.6D-13, -1.8D-13, -1.8D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.113825 1 As s 4 -1.746771 1 As s - 24 -0.589728 1 As dxx 27 -0.589728 1 As dyy - 29 -0.589728 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.970114D-01 - MO Center= -3.4D-14, 1.3D-13, 2.7D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.239442 1 As py 13 1.103144 1 As py - 15 -0.314674 1 As px 10 -0.305225 1 As py - 12 -0.280070 1 As px - - Vector 21 Occ=0.000000D+00 E= 1.970114D-01 - MO Center= 1.1D-14, 2.9D-15, -1.1D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.904605 1 As pz 15 0.871800 1 As px - 14 -0.805128 1 As pz 12 0.775930 1 As px - 16 0.239867 1 As py 11 0.222768 1 As pz - 9 -0.214690 1 As px 13 0.213489 1 As py - - Vector 22 Occ=0.000000D+00 E= 1.970114D-01 - MO Center= 1.9D-13, 4.3D-14, 1.9D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.903840 1 As pz 15 0.881378 1 As px - 14 0.804447 1 As pz 12 0.784455 1 As px - 11 -0.222580 1 As pz 9 -0.217048 1 As px - 16 0.205251 1 As py 13 0.182680 1 As py - - Vector 23 Occ=0.000000D+00 E= 3.866869D-01 - MO Center= -3.5D-17, -1.3D-16, -3.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.967926 1 As dzz 27 -0.765266 1 As dyy - 23 -0.239503 1 As dzz 24 -0.202660 1 As dxx - 21 0.189357 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 3.866869D-01 - MO Center= 3.8D-16, -1.5D-16, 1.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.000659 1 As dxx 27 -0.675838 1 As dyy - 29 -0.324821 1 As dzz 18 -0.247602 1 As dxx - 21 0.167229 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 3.866869D-01 - MO Center= -9.6D-17, 2.6D-16, -1.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.590751 1 As dxy 28 0.626865 1 As dyz - 26 -0.451357 1 As dxz 19 -0.393614 1 As dxy - 22 -0.155111 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 3.866869D-01 - MO Center= 9.1D-17, -2.8D-17, -2.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.258742 1 As dyz 26 -0.972941 1 As dxz - 25 -0.772091 1 As dxy 22 -0.311462 1 As dyz - 20 0.240744 1 As dxz 19 0.191046 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 3.866869D-01 - MO Center= 2.0D-16, 1.4D-16, 2.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.405999 1 As dxz 28 1.072277 1 As dyz - 20 -0.347899 1 As dxz 22 -0.265323 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.195041D+00 - MO Center= 1.7D-16, 1.8D-16, -2.3D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.432742 1 As s 24 -1.819837 1 As dxx - 27 -1.819837 1 As dyy 29 -1.819837 1 As dzz - 4 0.785093 1 As s 3 -0.618757 1 As s - 2 0.182845 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.813922D+01 - MO Center= -3.5D-17, -2.9D-18, -1.2D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.817610 1 As px 7 0.506826 1 As py - 8 0.246093 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.006980D+00 - MO Center= 5.2D-17, -4.4D-17, -7.5D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.136372 1 As s 2 -0.487931 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.060400D+00 - MO Center= -2.4D-16, 2.0D-17, 1.3D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.014904 1 As px 6 0.405742 1 As px - 10 0.320898 1 As py 11 -0.205982 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.060400D+00 - MO Center= -1.0D-16, 3.8D-16, -3.0D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.021702 1 As py 7 0.408460 1 As py - 9 -0.345472 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.060400D+00 - MO Center= 3.4D-17, 2.2D-17, 2.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.058677 1 As pz 8 0.423242 1 As pz - 10 0.169069 1 As py 9 0.161409 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.626872D+00 - MO Center= -1.2D-16, 4.2D-17, 2.8D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.982330 1 As dxx 21 -0.613999 1 As dyy - 23 -0.368330 1 As dzz - - Vector 11 Occ=1.000000D+00 E=-1.626872D+00 - MO Center= 1.5D-17, -1.9D-16, -1.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.921647 1 As dzz 21 -0.779818 1 As dyy - - Vector 12 Occ=1.000000D+00 E=-1.626872D+00 - MO Center= 1.2D-16, -1.2D-16, 4.0D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.225578 1 As dxz 22 -1.205187 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.626872D+00 - MO Center= 8.1D-17, 9.3D-17, -1.0D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.225140 1 As dyz 20 1.205526 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-1.626872D+00 - MO Center= 2.0D-16, -5.3D-17, -5.3D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.718564 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-4.317284D-01 - MO Center= 6.7D-16, -3.9D-16, -1.4D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.632612 1 As s 5 0.534080 1 As s - 3 -0.438838 1 As s - - Vector 16 Occ=0.000000D+00 E=-5.533802D-02 - MO Center= -1.0D-16, -3.4D-16, -2.8D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.495697 1 As py 12 -0.393059 1 As px - 16 -0.362085 1 As py 15 0.287112 1 As px - 10 -0.209546 1 As py 14 -0.182403 1 As pz - 9 0.166158 1 As px - - Vector 17 Occ=0.000000D+00 E=-5.533802D-02 - MO Center= -6.8D-16, -1.1D-15, -5.3D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.431863 1 As py 12 0.425429 1 As px - 16 -0.315457 1 As py 15 -0.310757 1 As px - 14 0.256877 1 As pz 17 -0.187637 1 As pz - 10 -0.182562 1 As py 9 -0.179842 1 As px - - Vector 18 Occ=0.000000D+00 E=-5.533802D-02 - MO Center= 2.9D-16, -7.2D-18, -7.7D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.578122 1 As pz 17 -0.422293 1 As pz - 12 -0.313044 1 As px 11 -0.244390 1 As pz - 15 0.228665 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.514091D-01 - MO Center= -4.4D-13, -1.4D-13, 7.0D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.189602 1 As s 4 -1.725537 1 As s - 24 -0.632365 1 As dxx 27 -0.632365 1 As dyy - 29 -0.632365 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.526432D-01 - MO Center= 1.9D-13, 3.0D-13, -8.2D-15, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.045931 1 As py 16 1.041710 1 As py - 12 0.651549 1 As px 15 0.648919 1 As px - 10 -0.299264 1 As py 9 -0.186422 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.526432D-01 - MO Center= 1.6D-13, -9.7D-14, 1.2D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.892301 1 As px 15 0.888700 1 As px - 14 0.658615 1 As pz 17 0.655956 1 As pz - 13 -0.537891 1 As py 16 -0.535720 1 As py - 9 -0.255307 1 As px 11 -0.188444 1 As pz - 10 0.153902 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.526432D-01 - MO Center= 9.4D-14, -6.3D-14, -1.8D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.041496 1 As pz 17 1.037293 1 As pz - 12 -0.546428 1 As px 15 -0.544223 1 As px - 13 0.368786 1 As py 16 0.367297 1 As py - 11 -0.297995 1 As pz 9 0.156345 1 As px - - Vector 23 Occ=0.000000D+00 E= 5.222452D-01 - MO Center= 5.1D-16, 3.6D-16, -3.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.969049 1 As dxx 27 -0.763919 1 As dyy - 18 -0.230749 1 As dxx 29 -0.205130 1 As dzz - 21 0.181904 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 5.222452D-01 - MO Center= -4.8D-17, 1.4D-16, 4.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.000529 1 As dzz 27 -0.677913 1 As dyy - 24 -0.322617 1 As dxx 23 -0.238245 1 As dzz - 21 0.161424 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 5.222452D-01 - MO Center= -1.1D-16, -1.8D-17, 1.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.257604 1 As dxy 26 -1.064654 1 As dxz - 28 0.643706 1 As dyz 19 -0.299460 1 As dxy - 20 0.253515 1 As dxz 22 -0.153279 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 5.222452D-01 - MO Center= 1.6D-16, 3.4D-16, -2.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.524209 1 As dyz 25 -0.888688 1 As dxy - 22 -0.362944 1 As dyz 19 0.211614 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 5.222452D-01 - MO Center= -3.2D-17, 4.5D-17, 4.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.406945 1 As dxz 25 0.870677 1 As dxy - 28 0.625972 1 As dyz 20 -0.335021 1 As dxz - 19 -0.207325 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.266766D+00 - MO Center= 4.4D-16, 1.1D-16, 2.9D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.351658 1 As s 24 -1.806590 1 As dxx - 27 -1.806590 1 As dyy 29 -1.806590 1 As dzz - 4 0.807738 1 As s 3 -0.604015 1 As s - 2 0.182315 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 8 9 10 - overlap 1.000 1.000 0.848 0.870 0.975 1.000 0.835 0.734 0.898 0.961 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 0.961 0.817 0.811 0.971 1.000 0.821 0.876 0.856 1.000 0.686 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 21 24 23 25 26 27 28 29 - overlap 0.837 0.800 0.993 0.993 0.922 0.872 0.840 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7511 (Exact = 3.7500) - - - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 3.9s wall: 4.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-1 Exchange (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 10.4 - Time prior to 1st pass: 10.4 - - #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.47 12467879 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2233.1149072731 -2.23D+03 1.44D-02 6.27D-02 11.5 - 5.57D-03 5.12D-02 - d= 0,ls=0.0,diis 2 -2233.1294631288 -1.46D-02 3.36D-03 1.16D-03 11.9 - 3.41D-03 6.70D-04 - d= 0,ls=0.0,diis 3 -2233.1301868023 -7.24D-04 1.02D-03 2.71D-04 12.4 - 5.85D-04 1.97D-04 - d= 0,ls=0.0,diis 4 -2233.1303266892 -1.40D-04 5.03D-05 9.49D-07 12.9 - 4.00D-05 5.33D-07 - d= 0,ls=0.0,diis 5 -2233.1303270258 -3.37D-07 3.38D-06 8.67D-09 13.3 - 1.58D-05 1.83D-08 - d= 0,ls=0.0,diis 6 -2233.1303270380 -1.22D-08 4.00D-07 1.49D-11 13.8 - 5.29D-07 3.42D-11 - - - Total DFT energy = -2233.130327038038 - One electron energy = -3110.626422184345 - Coulomb energy = 958.100946705787 - Exchange-Corr. energy = -80.604851559480 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000012041 - - Total iterative time = 3.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.817706D+01 - MO Center= 1.2D-17, -2.9D-17, -1.3D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.986058 1 As py - - Vector 6 Occ=1.000000D+00 E=-7.032973D+00 - MO Center= -1.4D-16, -7.9D-17, 9.1D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.137544 1 As s 2 -0.487596 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.083642D+00 - MO Center= -1.8D-16, -2.4D-16, -5.7D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.069033 1 As pz 8 0.427439 1 As pz - 10 0.161462 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.083642D+00 - MO Center= 6.9D-17, 9.9D-17, -9.5D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.077472 1 As px 6 0.430813 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.083642D+00 - MO Center= -2.0D-16, 4.2D-17, -5.5D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.068661 1 As py 7 0.427290 1 As py - 11 -0.155372 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.644902D+00 - MO Center= -3.4D-17, 5.5D-17, 1.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.921836 1 As dxx 21 -0.773883 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-1.644902D+00 - MO Center= 2.8D-17, 9.7D-17, -9.0D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.978985 1 As dzz 21 -0.617610 1 As dyy - 18 -0.361375 1 As dxx - - Vector 12 Occ=1.000000D+00 E=-1.644902D+00 - MO Center= 1.6D-16, 1.2D-17, -4.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.689610 1 As dxz 19 -0.290462 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.644902D+00 - MO Center= 8.3D-19, 7.4D-17, 2.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.712565 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-1.644902D+00 - MO Center= 1.3D-16, -7.0D-17, -1.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.688014 1 As dxy 20 0.292130 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-5.787234D-01 - MO Center= -6.6D-17, -6.7D-16, 1.3D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.624575 1 As s 5 0.437476 1 As s - 3 -0.409999 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.301462D-01 - MO Center= -1.5D-16, -1.3D-16, 2.3D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.755872 1 As pz 11 -0.300805 1 As pz - 17 -0.300339 1 As pz 12 0.259746 1 As px - - Vector 17 Occ=1.000000D+00 E=-2.301462D-01 - MO Center= 2.5D-18, 2.9D-16, -9.1D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.784107 1 As py 10 -0.312041 1 As py - 16 -0.311558 1 As py 12 0.188679 1 As px - - Vector 18 Occ=1.000000D+00 E=-2.301462D-01 - MO Center= -3.4D-16, -2.9D-16, -2.5D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.742824 1 As px 9 -0.295612 1 As px - 15 -0.295155 1 As px 14 -0.281215 1 As pz - 13 -0.154873 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.965604D-01 - MO Center= -1.5D-13, -4.5D-14, -5.1D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.118735 1 As s 4 -1.745860 1 As s - 24 -0.592524 1 As dxx 27 -0.592524 1 As dyy - 29 -0.592524 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.984704D-01 - MO Center= -5.8D-15, 8.5D-15, 2.8D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.201593 1 As pz 14 1.070604 1 As pz - 16 0.361054 1 As py 13 0.321695 1 As py - 11 -0.296330 1 As pz 15 -0.246538 1 As px - 12 -0.219662 1 As px - - Vector 21 Occ=0.000000D+00 E= 1.984704D-01 - MO Center= -9.4D-16, 2.0D-14, -6.2D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.220189 1 As py 13 1.087173 1 As py - 17 -0.378121 1 As pz 14 -0.336901 1 As pz - 10 -0.300916 1 As py - - Vector 22 Occ=0.000000D+00 E= 1.984704D-01 - MO Center= 1.6D-13, 1.6D-14, 2.8D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.253418 1 As px 12 1.116779 1 As px - 9 -0.309111 1 As px 17 0.219467 1 As pz - 14 0.195542 1 As pz - - Vector 23 Occ=0.000000D+00 E= 3.901267D-01 - MO Center= 2.2D-16, 2.0D-16, 1.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.019496 1 As dxx 29 -0.557284 1 As dzz - 27 -0.462212 1 As dyy 18 -0.252317 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 3.901267D-01 - MO Center= 2.7D-20, 8.9D-17, 2.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.910355 1 As dyy 29 -0.855465 1 As dzz - 21 -0.225305 1 As dyy 23 0.211721 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 3.901267D-01 - MO Center= 3.2D-16, 6.1D-17, 6.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.726024 1 As dxz 20 -0.427177 1 As dxz - 28 0.342592 1 As dyz 25 -0.175003 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 3.901267D-01 - MO Center= 2.7D-16, 2.9D-16, -5.7D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.719159 1 As dxy 19 -0.425478 1 As dxy - 28 -0.336874 1 As dyz 26 0.241172 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 3.901267D-01 - MO Center= -2.4D-17, 1.7D-16, -2.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.701853 1 As dyz 22 -0.421195 1 As dyz - 25 0.375528 1 As dxy 26 -0.299719 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.199798D+00 - MO Center= -3.6D-16, 3.9D-17, 8.0D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.428445 1 As s 24 -1.819121 1 As dxx - 27 -1.819121 1 As dyy 29 -1.819121 1 As dzz - 4 0.788288 1 As s 3 -0.617610 1 As s - 2 0.183138 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.817203D+01 - MO Center= 7.5D-18, 1.7D-17, -1.5D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.749369 1 As py 6 0.650912 1 As px - - Vector 6 Occ=1.000000D+00 E=-7.026075D+00 - MO Center= 7.4D-17, -1.0D-16, -1.7D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.136845 1 As s 2 -0.487855 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.074598D+00 - MO Center= -3.8D-17, -2.0D-16, -1.0D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.986956 1 As pz 8 0.394592 1 As pz - 9 -0.381262 1 As px 10 0.236487 1 As py - 6 -0.152431 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.074598D+00 - MO Center= -1.7D-16, -8.9D-17, -1.6D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.966558 1 As px 11 0.430142 1 As pz - 6 0.386436 1 As px 10 -0.236884 1 As py - 8 0.171974 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.074598D+00 - MO Center= -3.8D-17, 3.1D-16, -1.2D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.031179 1 As py 7 0.412272 1 As py - 9 0.309477 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.633740D+00 - MO Center= -5.0D-17, -6.5D-17, 1.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.980101 1 As dzz 21 -0.625510 1 As dyy - 18 -0.354591 1 As dxx - - Vector 11 Occ=1.000000D+00 E=-1.633740D+00 - MO Center= 8.0D-17, -7.8D-17, 5.0D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.926993 1 As dxx 21 -0.770593 1 As dyy - 23 -0.156401 1 As dzz - - Vector 12 Occ=1.000000D+00 E=-1.633740D+00 - MO Center= -1.7D-16, -5.2D-17, 1.8D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.647969 1 As dxz 22 0.487639 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.633740D+00 - MO Center= 1.8D-17, 4.2D-17, 8.9D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.269697 1 As dxy 22 1.119239 1 As dyz - 20 -0.300646 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-1.633740D+00 - MO Center= -3.4D-17, 7.0D-17, 2.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 -1.210245 1 As dyz 19 1.158243 1 As dxy - 20 0.386007 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-4.348673D-01 - MO Center= -3.1D-17, -4.8D-16, 1.8D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.630474 1 As s 5 0.534739 1 As s - 3 -0.438255 1 As s - - Vector 16 Occ=0.000000D+00 E=-5.433258D-02 - MO Center= -3.2D-16, 2.4D-16, -3.5D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.440839 1 As py 12 -0.388065 1 As px - 16 -0.327735 1 As py 15 0.288501 1 As px - 14 -0.286525 1 As pz 17 0.213013 1 As pz - 10 -0.186842 1 As py 9 0.164475 1 As px - - Vector 17 Occ=0.000000D+00 E=-5.433258D-02 - MO Center= -5.4D-16, -9.2D-16, -5.1D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.480690 1 As py 16 -0.357362 1 As py - 12 0.320930 1 As px 14 0.304911 1 As pz - 15 -0.238591 1 As px 17 -0.226682 1 As pz - 10 -0.203732 1 As py - - Vector 18 Occ=0.000000D+00 E=-5.433258D-02 - MO Center= -5.4D-16, -6.9D-17, 3.5D-18, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.501959 1 As pz 12 -0.416460 1 As px - 17 -0.373173 1 As pz 15 0.309611 1 As px - 11 -0.212747 1 As pz 9 0.176510 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.518809D-01 - MO Center= 2.8D-13, 9.6D-14, 2.0D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.191462 1 As s 4 -1.725699 1 As s - 24 -0.633594 1 As dxx 27 -0.633594 1 As dyy - 29 -0.633594 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.543930D-01 - MO Center= -9.0D-15, -1.2D-13, 5.3D-15, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.230267 1 As py 16 1.220790 1 As py - 10 -0.352414 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.543930D-01 - MO Center= -9.5D-14, 1.3D-14, 1.2D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.978403 1 As pz 17 0.970866 1 As pz - 12 -0.746992 1 As px 15 -0.741238 1 As px - 11 -0.280267 1 As pz 9 0.213979 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.543930D-01 - MO Center= -1.7D-13, 7.3D-15, -1.3D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.979137 1 As px 15 0.971595 1 As px - 14 0.751884 1 As pz 17 0.746092 1 As pz - 9 -0.280477 1 As px 11 -0.215380 1 As pz - - Vector 23 Occ=0.000000D+00 E= 5.240164D-01 - MO Center= 3.0D-16, 3.6D-17, 9.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.019714 1 As dxx 29 -0.559715 1 As dzz - 27 -0.459999 1 As dyy 18 -0.242906 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 5.240164D-01 - MO Center= 5.5D-18, 2.1D-16, 2.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.911884 1 As dyy 29 -0.854313 1 As dzz - 21 -0.217219 1 As dyy 23 0.203505 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 5.240164D-01 - MO Center= 6.8D-17, -6.6D-17, 1.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.604110 1 As dyz 26 -0.707580 1 As dxz - 22 -0.382114 1 As dyz 25 -0.235702 1 As dxy - 20 0.168552 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 5.240164D-01 - MO Center= -3.7D-17, 4.4D-17, -9.4D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.503071 1 As dxz 28 0.745417 1 As dyz - 25 0.560826 1 As dxy 20 -0.358046 1 As dxz - 22 -0.177565 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 5.240164D-01 - MO Center= 4.1D-16, 3.2D-16, -1.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.661118 1 As dxy 26 -0.607867 1 As dxz - 19 -0.395694 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.270146D+00 - MO Center= -3.7D-16, -1.5D-16, 2.4D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.349954 1 As s 24 -1.806341 1 As dxx - 27 -1.806341 1 As dyy 29 -1.806341 1 As dzz - 4 0.809906 1 As s 3 -0.603045 1 As s - 2 0.182585 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 7 8 9 11 - overlap 1.000 1.000 0.976 0.812 0.821 1.000 0.954 0.933 0.978 1.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 13 14 15 16 17 18 19 21 - overlap 1.000 0.955 0.690 0.734 1.000 0.700 0.858 0.833 1.000 0.877 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 20 22 23 24 26 27 25 28 29 - overlap 0.952 0.871 1.000 1.000 0.880 0.869 0.912 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7511 (Exact = 3.7500) - - - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 3.9s wall: 3.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 MPW91 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem.A 109, 5656 (2005) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 14.4 - Time prior to 1st pass: 14.4 - - #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.47 12467879 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2233.8734976714 -2.23D+03 1.71D-02 9.28D-02 15.4 - 7.73D-03 8.19D-02 - d= 0,ls=0.0,diis 2 -2233.8896616815 -1.62D-02 7.42D-03 2.96D-03 15.9 - 4.43D-03 1.29D-03 - d= 0,ls=0.0,diis 3 -2233.8915099025 -1.85D-03 2.35D-03 1.13D-03 16.4 - 1.32D-03 6.43D-04 - d= 0,ls=0.0,diis 4 -2233.8921947641 -6.85D-04 9.96D-05 4.37D-06 16.8 - 9.56D-05 4.80D-06 - d= 0,ls=0.0,diis 5 -2233.8921963576 -1.59D-06 2.71D-06 8.14D-10 17.3 - 1.42D-06 2.43D-10 - d= 0,ls=0.0,diis 6 -2233.8921963583 -6.45D-10 3.18D-08 1.47D-13 17.8 - 4.71D-08 2.99D-13 - - - Total DFT energy = -2233.892196358271 - One electron energy = -3110.369102748527 - Coulomb energy = 957.825073260673 - Exchange-Corr. energy = -81.348166870417 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000012431 - - Total iterative time = 3.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.767521D+01 - MO Center= 2.5D-17, 3.3D-17, 8.2D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.935165 1 As px 7 0.334196 1 As py - - Vector 6 Occ=1.000000D+00 E=-6.757131D+00 - MO Center= -7.9D-18, 3.7D-17, -1.7D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.126848 1 As s 2 -0.488373 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.864514D+00 - MO Center= -3.6D-17, 3.6D-17, -1.1D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.060871 1 As py 7 0.423856 1 As py - 11 0.207888 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.864514D+00 - MO Center= -3.5D-17, -9.4D-17, 1.7D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.054591 1 As pz 8 0.421347 1 As pz - 10 -0.214321 1 As py - - Vector 9 Occ=1.000000D+00 E=-4.864514D+00 - MO Center= -1.2D-16, 1.0D-16, 2.9D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.074097 1 As px 6 0.429140 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.522894D+00 - MO Center= 4.1D-17, -9.7D-17, 6.5D-18, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.899368 1 As dxx 21 -0.806486 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-1.522894D+00 - MO Center= -3.8D-17, 2.9D-17, -9.0D-18, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.984430 1 As dzz 21 -0.572903 1 As dyy - 18 -0.411527 1 As dxx - - Vector 12 Occ=1.000000D+00 E=-1.522894D+00 - MO Center= -8.6D-18, 3.3D-18, 4.1D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.566173 1 As dxz 22 -0.692275 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.522894D+00 - MO Center= 5.4D-17, 1.5D-16, 9.3D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.558321 1 As dyz 20 0.681335 1 As dxz - 19 -0.207111 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.522894D+00 - MO Center= 2.8D-17, -1.3D-16, -8.0D-18, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.699491 1 As dxy 22 0.164056 1 As dyz - - Vector 15 Occ=1.000000D+00 E=-5.203267D-01 - MO Center= 8.4D-17, 3.7D-16, -5.9D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.643574 1 As s 5 0.442960 1 As s - 3 -0.418225 1 As s - - Vector 16 Occ=1.000000D+00 E=-1.970487D-01 - MO Center= -1.7D-16, 3.5D-17, 1.5D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.798261 1 As px 15 -0.324139 1 As px - 9 -0.319079 1 As px - - Vector 17 Occ=1.000000D+00 E=-1.970487D-01 - MO Center= 1.1D-16, -1.6D-16, 5.8D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.778103 1 As pz 17 -0.315953 1 As pz - 11 -0.311021 1 As pz 13 -0.184825 1 As py - - Vector 18 Occ=1.000000D+00 E=-1.970487D-01 - MO Center= 8.1D-17, -2.7D-15, -8.5D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.782613 1 As py 16 -0.317785 1 As py - 10 -0.312824 1 As py 14 0.180358 1 As pz - - Vector 19 Occ=0.000000D+00 E= 1.615313D-01 - MO Center= 1.0D-14, -4.6D-14, -4.8D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.086005 1 As s 4 -1.749376 1 As s - 24 -0.573293 1 As dxx 27 -0.573293 1 As dyy - 29 -0.573293 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.666039D-01 - MO Center= -8.8D-16, -2.4D-15, 4.5D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.275342 1 As pz 14 1.140743 1 As pz - 11 -0.316956 1 As pz - - Vector 21 Occ=0.000000D+00 E= 1.666039D-01 - MO Center= -2.7D-14, 3.9D-14, 1.7D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.055417 1 As py 13 0.944029 1 As py - 15 -0.718206 1 As px 12 -0.642408 1 As px - 10 -0.262299 1 As py 9 0.178493 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.666039D-01 - MO Center= 1.7D-14, 1.1D-14, 9.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.056070 1 As px 12 0.944614 1 As px - 16 0.716311 1 As py 13 0.640712 1 As py - 9 -0.262461 1 As px 10 -0.178022 1 As py - - Vector 23 Occ=0.000000D+00 E= 3.533087D-01 - MO Center= -1.8D-16, 1.4D-16, 1.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.944403 1 As dxx 28 -0.663820 1 As dyz - 27 -0.508509 1 As dyy 29 -0.435895 1 As dzz - 18 -0.236359 1 As dxx 22 0.166136 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 3.533087D-01 - MO Center= 1.9D-16, 1.5D-16, -8.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.741680 1 As dxz 20 -0.435896 1 As dxz - 25 -0.206631 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 3.533087D-01 - MO Center= -1.8D-16, 1.2D-16, 5.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.688572 1 As dxy 19 -0.422605 1 As dxy - 28 -0.393165 1 As dyz 26 0.254779 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 3.533087D-01 - MO Center= 8.5D-17, -7.0D-17, 9.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.074961 1 As dyz 27 -0.742359 1 As dyy - 29 0.512706 1 As dzz 25 0.458829 1 As dxy - 22 -0.269034 1 As dyz 24 0.229652 1 As dxx - 21 0.185793 1 As dyy 26 -0.164020 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 3.533087D-01 - MO Center= 7.6D-17, 1.8D-16, -2.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.165285 1 As dyz 29 -0.759245 1 As dzz - 27 0.451891 1 As dyy 24 0.307353 1 As dxx - 22 -0.291640 1 As dyz 23 0.190019 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.133359D+00 - MO Center= 7.3D-17, 3.8D-16, 1.6D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.455033 1 As s 24 -1.823728 1 As dxx - 27 -1.823728 1 As dyy 29 -1.823728 1 As dzz - 4 0.760900 1 As s 3 -0.626102 1 As s - 2 0.180286 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.767139D+01 - MO Center= -2.4D-18, -2.1D-17, -3.3D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.722287 1 As pz 7 0.658373 1 As py - 6 0.176269 1 As px - - Vector 6 Occ=1.000000D+00 E=-6.751170D+00 - MO Center= 5.7D-17, 1.9D-17, -4.4D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.127000 1 As s 2 -0.488608 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.857550D+00 - MO Center= 2.2D-18, -8.3D-17, 9.0D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.080563 1 As py 7 0.431661 1 As py - - Vector 8 Occ=1.000000D+00 E=-4.857550D+00 - MO Center= 9.5D-17, 3.4D-17, 4.0D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.079101 1 As px 6 0.431077 1 As px - - Vector 9 Occ=1.000000D+00 E=-4.857550D+00 - MO Center= 5.4D-18, 1.4D-16, -9.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.079989 1 As pz 8 0.431432 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.511261D+00 - MO Center= -1.5D-16, -4.0D-17, -1.8D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.942572 1 As dxx 23 -0.737483 1 As dzz - 21 -0.205089 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-1.511261D+00 - MO Center= 2.2D-17, 1.1D-17, 6.5D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.969832 1 As dyy 23 -0.662604 1 As dzz - 18 -0.307228 1 As dxx - - Vector 12 Occ=1.000000D+00 E=-1.511261D+00 - MO Center= 6.4D-17, -1.4D-17, -3.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -1.219294 1 As dxz 19 1.175126 1 As dxy - 22 0.284938 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.511261D+00 - MO Center= 2.4D-16, -1.9D-16, -1.4D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.178579 1 As dxy 20 0.945425 1 As dxz - 22 -0.815821 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-1.511261D+00 - MO Center= 1.4D-17, 2.2D-17, 4.3D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.483763 1 As dyz 20 0.753941 1 As dxz - 19 0.422732 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-4.167921D-01 - MO Center= 4.3D-16, 2.7D-16, -2.6D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.654349 1 As s 5 0.517959 1 As s - 3 -0.442911 1 As s - - Vector 16 Occ=0.000000D+00 E=-9.249810D-02 - MO Center= -4.5D-16, -1.9D-15, -6.0D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.652535 1 As pz 17 -0.357598 1 As pz - 13 0.294552 1 As py 11 -0.267005 1 As pz - 12 -0.165120 1 As px 16 -0.161419 1 As py - - Vector 17 Occ=0.000000D+00 E=-9.249810D-02 - MO Center= -8.2D-16, 4.4D-16, -3.3D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.715703 1 As px 15 -0.392215 1 As px - 9 -0.292853 1 As px 14 0.158137 1 As pz - - Vector 18 Occ=0.000000D+00 E=-9.249810D-02 - MO Center= -2.8D-15, 2.3D-15, -5.7D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.671176 1 As py 16 -0.367814 1 As py - 14 -0.298359 1 As pz 10 -0.274633 1 As py - 17 0.163505 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.207374D-01 - MO Center= 9.8D-17, -4.3D-17, -1.5D-15, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.253359 1 As pz 14 1.186670 1 As pz - 11 -0.334481 1 As pz - - Vector 20 Occ=0.000000D+00 E= 2.207374D-01 - MO Center= -3.7D-15, -1.8D-14, -4.9D-16, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.229786 1 As py 13 1.164350 1 As py - 10 -0.328190 1 As py 15 0.250786 1 As px - 12 0.237442 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.207374D-01 - MO Center= 4.7D-14, -9.7D-15, 2.6D-15, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.228134 1 As px 12 1.162787 1 As px - 9 -0.327749 1 As px 16 -0.252119 1 As py - 13 -0.238704 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.278385D-01 - MO Center= -4.2D-14, 2.7D-14, -4.5D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.141415 1 As s 4 -1.731495 1 As s - 24 -0.603850 1 As dxx 27 -0.603850 1 As dyy - 29 -0.603850 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.739524D-01 - MO Center= 2.4D-16, 1.8D-17, -1.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.850950 1 As dxx 29 -0.820852 1 As dzz - 25 -0.402132 1 As dxy 26 -0.364726 1 As dxz - 18 -0.206190 1 As dxx 23 0.198897 1 As dzz - 28 -0.190001 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 4.739524D-01 - MO Center= -1.0D-15, 4.7D-16, 1.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.294650 1 As dyz 26 0.933065 1 As dxz - 25 -0.738288 1 As dxy 22 -0.313701 1 As dyz - 20 -0.226087 1 As dxz 19 0.178891 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 4.739524D-01 - MO Center= -1.1D-15, 2.6D-16, 2.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.440184 1 As dxz 28 -0.777806 1 As dyz - 25 0.553540 1 As dxy 20 -0.348965 1 As dxz - 29 -0.212362 1 As dzz 22 0.188467 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 4.739524D-01 - MO Center= 4.9D-15, -3.2D-16, 3.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.449758 1 As dxy 28 0.897355 1 As dyz - 19 -0.351285 1 As dxy 29 -0.242851 1 As dzz - 22 -0.217434 1 As dyz 26 -0.186053 1 As dxz - 24 0.171139 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 4.739524D-01 - MO Center= 3.3D-17, -1.7D-16, 2.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 1.015344 1 As dyy 24 -0.512472 1 As dxx - 29 -0.502871 1 As dzz 21 -0.246024 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.206412D+00 - MO Center= -5.0D-17, 1.8D-16, 1.2D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.397335 1 As s 24 -1.814713 1 As dxx - 27 -1.814713 1 As dyy 29 -1.814713 1 As dzz - 4 0.773456 1 As s 3 -0.613740 1 As s - 2 0.179124 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 9 8 10 - overlap 1.000 1.000 0.725 0.621 0.780 1.000 0.964 0.968 0.994 0.735 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 17 16 18 22 19 - overlap 0.735 0.740 0.930 0.680 1.000 0.993 0.790 0.795 1.000 0.997 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 20 23 25 26 27 26 28 29 - overlap 0.713 0.714 0.803 0.722 0.670 0.759 0.566 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7508 (Exact = 3.7500) - - - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 4.0s wall: 4.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 18.4 - Time prior to 1st pass: 18.4 - - #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.47 12467879 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2234.4243477727 -2.23D+03 1.87D-02 9.28D-02 19.4 - 7.50D-03 8.24D-02 - d= 0,ls=0.0,diis 2 -2234.4404108509 -1.61D-02 7.51D-03 3.90D-03 19.8 - 5.81D-03 1.95D-03 - d= 0,ls=0.0,diis 3 -2234.4424125581 -2.00D-03 2.43D-03 1.53D-03 20.3 - 1.65D-03 1.04D-03 - d= 0,ls=0.0,diis 4 -2234.4432673100 -8.55D-04 1.70D-04 2.77D-06 20.7 - 1.24D-04 1.32D-06 - d= 0,ls=0.0,diis 5 -2234.4432698238 -2.51D-06 5.49D-06 7.42D-09 21.2 - 8.54D-06 5.57D-09 - d= 0,ls=0.0,diis 6 -2234.4432698297 -5.92D-09 1.38D-07 7.82D-12 21.6 - 2.02D-07 1.08D-11 - - - Total DFT energy = -2234.443269829712 - One electron energy = -3111.374841581625 - Coulomb energy = 958.883991350279 - Exchange-Corr. energy = -81.952419598366 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000010956 - - Total iterative time = 3.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.774303D+01 - MO Center= 2.8D-18, -2.2D-17, -5.9D-19, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.987265 1 As py - - Vector 6 Occ=1.000000D+00 E=-6.798626D+00 - MO Center= 8.7D-17, -6.1D-17, 3.9D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.132462 1 As s 2 -0.488340 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.900270D+00 - MO Center= 6.8D-17, 8.6D-18, -6.5D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.053768 1 As px 6 0.420789 1 As px - 11 0.235309 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.900270D+00 - MO Center= -6.9D-17, -7.3D-17, -7.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.049678 1 As pz 8 0.419156 1 As pz - 9 -0.245171 1 As px - - Vector 9 Occ=1.000000D+00 E=-4.900270D+00 - MO Center= -7.2D-17, -2.0D-16, -2.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.073474 1 As py 7 0.428658 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.552154D+00 - MO Center= -9.3D-17, 7.4D-17, 4.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.979096 1 As dxx 21 -0.617132 1 As dyy - 23 -0.361963 1 As dzz - - Vector 11 Occ=1.000000D+00 E=-1.552154D+00 - MO Center= 4.2D-17, -1.2D-16, 9.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.895456 1 As dzz 21 -0.755202 1 As dyy - 22 0.388504 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.552154D+00 - MO Center= 7.1D-18, 3.7D-17, -3.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.666825 1 As dyz 23 -0.217465 1 As dzz - 21 0.166969 1 As dyy - - Vector 13 Occ=1.000000D+00 E=-1.552154D+00 - MO Center= 9.7D-18, 1.2D-17, -3.6D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.709751 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-1.552154D+00 - MO Center= 2.0D-16, -3.4D-16, -8.1D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.713282 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-5.233980D-01 - MO Center= 3.0D-16, -4.7D-16, 7.9D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.640271 1 As s 5 0.413459 1 As s - 3 -0.407758 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.010392D-01 - MO Center= 2.5D-16, -2.2D-16, -7.9D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.788494 1 As pz 11 -0.311200 1 As pz - 17 -0.294076 1 As pz 12 0.170227 1 As px - 13 0.159984 1 As py - - Vector 17 Occ=1.000000D+00 E=-2.010392D-01 - MO Center= -3.4D-16, 1.2D-15, 5.5D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.779465 1 As py 10 -0.307637 1 As py - 16 -0.290708 1 As py 12 -0.239590 1 As px - - Vector 18 Occ=1.000000D+00 E=-2.010392D-01 - MO Center= 6.9D-16, 6.9D-16, -1.1D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.768059 1 As px 9 -0.303135 1 As px - 15 -0.286454 1 As px 13 0.207690 1 As py - 14 -0.207956 1 As pz - - Vector 19 Occ=0.000000D+00 E= 1.736922D-01 - MO Center= 1.6D-14, -5.8D-13, 2.1D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.280955 1 As py 13 1.128637 1 As py - 10 -0.310426 1 As py - - Vector 20 Occ=0.000000D+00 E= 1.736922D-01 - MO Center= -3.6D-14, 2.8D-14, 7.8D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.280095 1 As pz 14 1.127879 1 As pz - 11 -0.310218 1 As pz - - Vector 21 Occ=0.000000D+00 E= 1.736922D-01 - MO Center= -8.2D-14, -2.4D-15, -4.2D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.280424 1 As px 12 1.128169 1 As px - 9 -0.310298 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.750961D-01 - MO Center= 1.0D-13, 5.5D-13, -8.0D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.071905 1 As s 4 -1.753160 1 As s - 24 -0.565476 1 As dxx 27 -0.565476 1 As dyy - 29 -0.565476 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 3.417641D-01 - MO Center= -5.0D-16, -1.2D-15, 4.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 0.900065 1 As dxz 27 -0.696408 1 As dyy - 28 0.669711 1 As dyz 29 0.557223 1 As dzz - 25 -0.489034 1 As dxy 20 -0.221623 1 As dxz - 21 0.171477 1 As dyy 22 -0.164903 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 3.417641D-01 - MO Center= -3.4D-16, 2.1D-16, 1.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.299082 1 As dxz 28 -0.875134 1 As dyz - 25 -0.495092 1 As dxy 27 0.372470 1 As dyy - 20 -0.319873 1 As dxz 29 -0.242588 1 As dzz - 22 0.215485 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 3.417641D-01 - MO Center= -2.9D-16, -1.2D-16, 1.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.223764 1 As dyz 25 0.677067 1 As dxy - 26 0.664629 1 As dxz 27 0.450767 1 As dyy - 29 -0.398711 1 As dzz 22 -0.301328 1 As dyz - 19 -0.166715 1 As dxy 20 -0.163652 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 3.417641D-01 - MO Center= -9.3D-16, 5.4D-16, 4.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.431716 1 As dxy 28 -0.643671 1 As dyz - 26 0.431591 1 As dxz 27 -0.387778 1 As dyy - 19 -0.352532 1 As dxy 24 0.274484 1 As dxx - 22 0.158491 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 3.417641D-01 - MO Center= 5.0D-16, 2.8D-16, -7.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.963434 1 As dxx 29 -0.708057 1 As dzz - 25 -0.367409 1 As dxy 27 -0.255376 1 As dyy - 18 -0.237227 1 As dxx 23 0.174345 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.136420D+00 - MO Center= 1.4D-16, 2.8D-16, -3.4D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.470699 1 As s 24 -1.825876 1 As dxx - 27 -1.825876 1 As dyy 29 -1.825876 1 As dzz - 4 0.759137 1 As s 3 -0.627928 1 As s - 2 0.180035 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.773871D+01 - MO Center= -5.2D-17, 5.4D-17, -4.2D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.707030 1 As py 6 -0.502674 1 As px - 8 -0.483516 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.795011D+00 - MO Center= 9.6D-17, 6.0D-17, 4.3D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.131539 1 As s 2 -0.488642 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.895678D+00 - MO Center= -2.1D-16, 5.3D-17, 1.0D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.997615 1 As px 6 0.398305 1 As px - 10 0.337704 1 As py 11 -0.260461 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.895678D+00 - MO Center= 3.7D-17, 2.0D-16, -8.2D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.974414 1 As py 11 0.423773 1 As pz - 7 0.389042 1 As py 9 -0.219210 1 As px - 8 0.169195 1 As pz - - Vector 9 Occ=1.000000D+00 E=-4.895678D+00 - MO Center= 5.1D-17, -6.2D-18, -3.5D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.964207 1 As pz 8 0.384967 1 As pz - 9 0.365829 1 As px 10 -0.337035 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.541875D+00 - MO Center= -1.8D-16, 4.7D-18, -4.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.971939 1 As dxx 21 -0.659128 1 As dyy - 23 -0.312811 1 As dzz - - Vector 11 Occ=1.000000D+00 E=-1.541875D+00 - MO Center= 5.4D-18, -1.0D-17, -9.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.710541 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.541875D+00 - MO Center= -7.7D-17, 5.8D-18, 6.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.707060 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.541875D+00 - MO Center= -3.2D-17, -8.8D-17, 6.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.936303 1 As dzz 21 -0.734940 1 As dyy - 18 -0.201363 1 As dxx 20 0.153223 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-1.541875D+00 - MO Center= -3.2D-17, 6.2D-17, -2.3D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.709404 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-3.889107D-01 - MO Center= 1.8D-15, 1.2D-16, 1.3D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.634653 1 As s 5 0.567236 1 As s - 3 -0.446558 1 As s - - Vector 16 Occ=0.000000D+00 E=-7.192095D-02 - MO Center= 1.8D-15, 6.7D-16, 9.8D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.664453 1 As py 16 -0.449319 1 As py - 10 -0.276764 1 As py - - Vector 17 Occ=0.000000D+00 E=-7.192095D-02 - MO Center= 1.3D-15, -2.2D-16, -5.5D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.506463 1 As pz 12 -0.436033 1 As px - 17 -0.342482 1 As pz 15 0.294856 1 As px - 11 -0.210957 1 As pz 9 0.181621 1 As px - - Vector 18 Occ=0.000000D+00 E=-7.192095D-02 - MO Center= -1.4D-15, -2.1D-15, -2.5D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.520736 1 As px 14 0.430834 1 As pz - 15 -0.352134 1 As px 17 -0.291340 1 As pz - 9 -0.216902 1 As px 11 -0.179455 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.267553D-01 - MO Center= -2.8D-14, -4.1D-16, 1.3D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.208726 1 As pz 14 1.194285 1 As pz - 11 -0.338881 1 As pz 15 -0.257094 1 As px - 12 -0.254022 1 As px - - Vector 20 Occ=0.000000D+00 E= 2.267553D-01 - MO Center= 1.9D-14, 5.3D-14, 4.2D-15, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.162920 1 As py 13 1.149026 1 As py - 15 0.408398 1 As px 12 0.403519 1 As px - 10 -0.326039 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.267553D-01 - MO Center= 1.4D-13, -5.0D-14, 2.9D-14, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.137645 1 As px 12 1.124053 1 As px - 16 -0.418011 1 As py 13 -0.413017 1 As py - 9 -0.318953 1 As px 17 0.241149 1 As pz - 14 0.238268 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.302470D-01 - MO Center= -1.3D-13, -4.0D-15, -1.7D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.171532 1 As s 4 -1.729817 1 As s - 24 -0.623308 1 As dxx 27 -0.623308 1 As dyy - 29 -0.623308 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.994216D-01 - MO Center= -1.3D-15, 8.0D-16, 5.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.899539 1 As dxy 29 0.842831 1 As dzz - 24 -0.637295 1 As dxx 19 -0.212518 1 As dxy - 27 -0.205536 1 As dyy 23 -0.199120 1 As dzz - 18 0.150562 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 4.994216D-01 - MO Center= 9.8D-16, 3.4D-16, -3.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.544129 1 As dxz 28 0.824678 1 As dyz - 20 -0.364803 1 As dxz 22 -0.194832 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 4.994216D-01 - MO Center= -8.5D-16, 1.4D-15, 3.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.556493 1 As dyz 26 -0.809832 1 As dxz - 22 -0.367724 1 As dyz 20 0.191324 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 4.994216D-01 - MO Center= -9.7D-16, -1.2D-16, -1.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.517872 1 As dxy 29 -0.484334 1 As dzz - 24 0.397830 1 As dxx 19 -0.358600 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 4.994216D-01 - MO Center= -2.1D-16, 3.9D-16, 2.5D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.982536 1 As dyy 24 -0.680702 1 As dxx - 29 -0.301833 1 As dzz 26 -0.284635 1 As dxz - 21 -0.232126 1 As dyy 18 0.160817 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.225479D+00 - MO Center= -1.7D-16, 5.4D-17, 3.5D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.362045 1 As s 24 -1.808192 1 As dxx - 27 -1.808192 1 As dyy 29 -1.808192 1 As dzz - 4 0.790204 1 As s 3 -0.608662 1 As s - 2 0.179424 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 4 5 6 7 9 8 10 - overlap 1.000 1.000 0.724 0.685 0.720 1.000 0.870 0.751 0.854 0.998 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 13 11 12 14 15 18 16 17 20 19 - overlap 0.953 0.956 0.980 0.995 0.999 0.740 0.904 0.827 0.922 0.979 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 27 25 24 26 23 28 29 - overlap 0.912 0.999 0.676 0.810 0.736 0.722 0.845 0.999 1.000 + beta 20 22 24 27 23 26 25 28 29 + overlap 0.885 0.999 0.910 0.707 0.820 0.773 0.763 0.999 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7518 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.83E-4 2.84E-4 2.85E-4 4.75E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft: xc 6 6 6 0.45 0.45 0.46 0.46 0.46 0.46 7.66E-2 0.0 0.0 0.0 +dft:xcrho 60 63 72 0.11 0.11 0.11 0.11 0.11 0.12 1.63E-3 0.0 0.0 0.0 +dft:tabcd 60 63 72 0.15 0.16 0.16 0.15 0.16 0.16 2.27E-3 0.0 0.0 0.0 +dft:ebf 60 63 72 4.40E-2 4.67E-2 4.90E-2 4.53E-2 4.61E-2 4.71E-2 6.54E-4 0.0 0.0 0.0 +dft:excf 60 63 72 7.00E-3 9.50E-3 1.10E-2 9.77E-3 1.02E-2 1.04E-2 1.45E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 1.78E-3 1.78E-3 1.79E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.53E-5 4.71E-5 5.10E-5 8.50E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.00E-3 5.00E-3 4.82E-3 4.82E-3 4.83E-3 8.04E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.45 0.45 0.46 0.46 0.46 0.46 7.67E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.75E-3 6.00E-3 3.70E-3 3.80E-3 3.83E-3 4.21E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 1.10E-2 1.30E-2 1.29E-2 1.29E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.60 0.61 0.61 0.62 0.62 0.62 0.62 0.0 0.0 0.0 +dft:total 1 1 1 0.62 0.63 0.63 0.64 0.64 0.64 0.64 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.41D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 3.8s wall: 3.9s - - + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F T T F 0.000000 1.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4596,12 +6001,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Perdew 1991 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -4613,7 +6017,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4628,7 +6032,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4637,17 +6041,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PW91 Exchange (JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, C. Fiolhais, Phys.Rev. B 46, 6671 (1992) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -4656,465 +6055,572 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 4.5 + Time prior to 1st pass: 4.5 - Time after variat. SCF: 22.2 - Time prior to 1st pass: 22.2 - - #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% + #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% - Integral file = ./nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = ./nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.47 12467879 + Heap Space remaining (MW): 12.89 12885689 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2233.8062456475 -2.23D+03 1.71D-02 9.48D-02 23.3 + d= 0,ls=0.0,diis 1 -2233.8062456394 -2.23D+03 1.71D-02 9.48D-02 4.6 7.82D-03 8.42D-02 - d= 0,ls=0.0,diis 2 -2233.8222634778 -1.60D-02 7.67D-03 3.07D-03 23.7 + d= 0,ls=0.0,diis 2 -2233.8222634723 -1.60D-02 7.67D-03 3.07D-03 4.7 4.70D-03 1.36D-03 - d= 0,ls=0.0,diis 3 -2233.8241252688 -1.86D-03 2.50D-03 1.26D-03 24.2 + d= 0,ls=0.0,diis 3 -2233.8241252677 -1.86D-03 2.50D-03 1.26D-03 4.8 1.46D-03 7.08D-04 - d= 0,ls=0.0,diis 4 -2233.8249068384 -7.82D-04 1.11D-04 4.81D-06 24.7 + d= 0,ls=0.0,diis 4 -2233.8249068373 -7.82D-04 1.11D-04 4.81D-06 4.8 1.05D-04 5.21D-06 - d= 0,ls=0.0,diis 5 -2233.8249086883 -1.85D-06 2.87D-06 1.19D-09 25.2 + d= 0,ls=0.0,diis 5 -2233.8249086871 -1.85D-06 2.87D-06 1.19D-09 4.9 2.92D-06 4.93D-10 - d= 0,ls=0.0,diis 6 -2233.8249086892 -9.22D-10 2.75D-08 2.94D-13 25.6 + d= 0,ls=0.0,diis 6 -2233.8249086880 -9.22D-10 2.75D-08 2.94D-13 5.0 2.35D-08 1.78D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2233.824908689209 - One electron energy = -3110.335673789255 - Coulomb energy = 957.790352861881 - Exchange-Corr. energy = -81.279587761836 + Total DFT energy = -2233.824908688045 + One electron energy = -3110.335673785725 + Coulomb energy = 957.790352859349 + Exchange-Corr. energy = -81.279587761669 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 33.000000012507 - Total iterative time = 3.4s - + Total iterative time = 0.5s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 5 Occ=1.000000D+00 E=-4.767515D+01 - MO Center= -3.0D-17, -5.2D-18, -1.5D-17, r^2= 1.1D-02 + MO Center= 8.6D-18, -2.2D-17, 2.3D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.860217 1 As px 7 0.475204 1 As py - + 7 0.709213 1 As py 6 0.695136 1 As px + Vector 6 Occ=1.000000D+00 E=-6.757385D+00 - MO Center= 4.7D-17, 6.1D-17, -4.2D-17, r^2= 1.2D-01 + MO Center= -1.7D-16, -7.7D-17, -9.1D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.126867 1 As s 2 -0.488370 1 As s - + Vector 7 Occ=1.000000D+00 E=-4.865070D+00 - MO Center= -1.2D-16, 1.0D-16, 8.0D-17, r^2= 1.3D-01 + MO Center= 4.0D-17, 1.5D-16, -2.2D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.726283 1 As py 11 -0.676530 1 As pz - 9 -0.433427 1 As px 7 0.290183 1 As py - 8 -0.270305 1 As pz 6 -0.173174 1 As px - + 11 0.927159 1 As pz 10 -0.554729 1 As py + 8 0.370442 1 As pz 7 -0.221639 1 As py + Vector 8 Occ=1.000000D+00 E=-4.865070D+00 - MO Center= -1.1D-16, -1.1D-16, -4.5D-17, r^2= 1.3D-01 + MO Center= 1.8D-16, -4.2D-17, 8.9D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.788655 1 As py 11 0.711926 1 As pz - 7 0.315103 1 As py 8 0.284447 1 As pz - 9 0.210296 1 As px - + 9 0.839525 1 As px 10 0.554942 1 As py + 11 0.400344 1 As pz 6 0.335428 1 As px + 7 0.221725 1 As py 8 0.159956 1 As pz + Vector 9 Occ=1.000000D+00 E=-4.865070D+00 - MO Center= -4.4D-17, -3.8D-18, 7.0D-17, r^2= 1.3D-01 + MO Center= -7.7D-17, -2.5D-17, 2.9D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.970029 1 As px 11 -0.456627 1 As pz - 6 0.387571 1 As px 8 -0.182443 1 As pz - 10 0.153541 1 As py - + 10 -0.746562 1 As py 9 0.680106 1 As px + 11 -0.391332 1 As pz 7 -0.298285 1 As py + 6 0.271733 1 As px 8 -0.156355 1 As pz + Vector 10 Occ=1.000000D+00 E=-1.523727D+00 - MO Center= -4.2D-17, 4.4D-16, -1.5D-16, r^2= 1.7D-01 + MO Center= 1.8D-17, 9.6D-17, -4.7D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.674226 1 As dyz 19 0.266831 1 As dxy - 20 -0.154058 1 As dxz - + 21 0.951619 1 As dyy 23 -0.707901 1 As dzz + 18 -0.243718 1 As dxx + Vector 11 Occ=1.000000D+00 E=-1.523727D+00 - MO Center= 4.1D-17, 1.9D-18, -2.8D-17, r^2= 1.7D-01 + MO Center= -1.8D-17, -9.0D-19, 6.0D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.929740 1 As dzz 18 -0.697636 1 As dxx - 19 -0.317383 1 As dxy 21 -0.232104 1 As dyy - 22 0.157671 1 As dyz - + 18 0.952946 1 As dxx 23 -0.689220 1 As dzz + 21 -0.263726 1 As dyy + Vector 12 Occ=1.000000D+00 E=-1.523727D+00 - MO Center= 1.0D-16, 4.4D-17, 3.0D-17, r^2= 1.7D-01 + MO Center= -1.0D-17, 2.8D-19, -1.2D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.519715 1 As dxz 19 0.454978 1 As dxy - 21 0.335400 1 As dyy 18 -0.294768 1 As dxx - + 19 1.346718 1 As dxy 20 0.864427 1 As dxz + 22 -0.594872 1 As dyz + Vector 13 Occ=1.000000D+00 E=-1.523727D+00 - MO Center= 3.8D-17, -2.5D-17, -7.3D-18, r^2= 1.7D-01 + MO Center= -6.5D-17, -2.2D-17, 6.8D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.594136 1 As dxy 20 -0.359554 1 As dxz - 22 -0.293141 1 As dyz 23 0.222792 1 As dzz - 21 -0.200252 1 As dyy - + 20 1.302041 1 As dxz 19 -1.027387 1 As dxy + 22 -0.429509 1 As dyz + Vector 14 Occ=1.000000D+00 E=-1.523727D+00 - MO Center= -1.1D-16, -7.0D-17, -6.4D-17, r^2= 1.7D-01 + MO Center= -1.9D-18, -3.4D-17, 3.6D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.875598 1 As dyy 20 -0.687763 1 As dxz - 18 -0.626475 1 As dxx 23 -0.249123 1 As dzz - + 22 1.548086 1 As dyz 20 0.689395 1 As dxz + 19 0.229417 1 As dxy + Vector 15 Occ=1.000000D+00 E=-5.208576D-01 - MO Center= 3.9D-17, -2.9D-16, -9.3D-17, r^2= 1.3D+00 + MO Center= 4.1D-16, -7.2D-16, -5.4D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644790 1 As s 5 0.442088 1 As s 3 -0.418427 1 As s - + Vector 16 Occ=1.000000D+00 E=-1.974164D-01 - MO Center= 2.1D-16, -1.5D-16, 2.3D-16, r^2= 2.1D+00 + MO Center= -9.9D-16, -2.7D-16, -5.5D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.706571 1 As px 14 -0.382903 1 As pz - 15 -0.288101 1 As px 9 -0.282550 1 As px - 17 0.156127 1 As pz 11 0.153119 1 As pz - + 14 0.621033 1 As pz 12 0.508332 1 As px + 17 -0.253223 1 As pz 11 -0.248345 1 As pz + 15 -0.207270 1 As px 9 -0.203277 1 As px + Vector 17 Occ=1.000000D+00 E=-1.974164D-01 - MO Center= -4.1D-16, -1.5D-15, 1.5D-16, r^2= 2.1D+00 + MO Center= 5.6D-16, -4.8D-16, -2.5D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.703959 1 As pz 12 0.380387 1 As px - 17 -0.287036 1 As pz 11 -0.281506 1 As pz - 15 -0.155101 1 As px 9 -0.152113 1 As px - + 13 0.772055 1 As py 16 -0.314802 1 As py + 10 -0.308737 1 As py 14 -0.171269 1 As pz + Vector 18 Occ=1.000000D+00 E=-1.974164D-01 - MO Center= -3.3D-16, -2.6D-16, 8.2D-17, r^2= 2.1D+00 + MO Center= 2.5D-16, -1.1D-15, -2.2D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.800092 1 As py 16 -0.326234 1 As py - 10 -0.319948 1 As py - + 12 0.605806 1 As px 14 -0.480570 1 As pz + 15 -0.247015 1 As px 9 -0.242256 1 As px + 13 -0.219120 1 As py 17 0.195950 1 As pz + 11 0.192175 1 As pz + Vector 19 Occ=0.000000D+00 E= 1.614058D-01 - MO Center= 7.0D-14, 1.5D-13, 6.0D-14, r^2= 4.1D+00 + MO Center= 6.5D-14, 2.4D-13, -3.3D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.086928 1 As s 4 -1.748702 1 As s 24 -0.573662 1 As dxx 27 -0.573662 1 As dyy 29 -0.573662 1 As dzz - + Vector 20 Occ=0.000000D+00 E= 1.639510D-01 - MO Center= -9.9D-14, -2.3D-14, -2.4D-15, r^2= 5.5D+00 + MO Center= -1.1D-13, -2.0D-13, -5.5D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.243423 1 As px 12 1.113026 1 As px - 9 -0.309355 1 As px 16 0.289782 1 As py - 13 0.259393 1 As py - + 16 1.094099 1 As py 13 0.979361 1 As py + 15 0.584049 1 As px 12 0.522800 1 As px + 17 0.304626 1 As pz 10 -0.272204 1 As py + 14 0.272680 1 As pz + Vector 21 Occ=0.000000D+00 E= 1.639510D-01 - MO Center= 2.9D-15, -5.3D-15, -6.8D-14, r^2= 5.5D+00 + MO Center= -1.4D-14, -4.1D-15, 4.1D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.272246 1 As pz 14 1.138826 1 As pz - 11 -0.316526 1 As pz - + 17 1.206392 1 As pz 14 1.079878 1 As pz + 15 -0.400908 1 As px 12 -0.358865 1 As px + 11 -0.300142 1 As pz + Vector 22 Occ=0.000000D+00 E= 1.639510D-01 - MO Center= 2.7D-14, -1.2D-13, 1.0D-14, r^2= 5.5D+00 + MO Center= 5.5D-14, -3.3D-14, 1.5D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.239947 1 As py 13 1.109914 1 As py - 10 -0.308490 1 As py 15 -0.286408 1 As px - 12 -0.256372 1 As px - + 15 1.062601 1 As px 12 0.951167 1 As px + 16 -0.647345 1 As py 13 -0.579459 1 As py + 17 0.287724 1 As pz 9 -0.264368 1 As px + 14 0.257550 1 As pz 10 0.161055 1 As py + Vector 23 Occ=0.000000D+00 E= 3.532344D-01 - MO Center= 5.8D-16, 3.2D-17, -5.9D-16, r^2= 1.8D+00 + MO Center= -8.3D-17, 6.9D-18, -5.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.833676 1 As dxx 29 -0.782362 1 As dzz - 25 -0.517391 1 As dxy 26 0.467855 1 As dxz - 18 -0.208652 1 As dxx 23 0.195809 1 As dzz - + 24 0.894290 1 As dxx 29 -0.871591 1 As dzz + 18 -0.223823 1 As dxx 23 0.218141 1 As dzz + Vector 24 Occ=0.000000D+00 E= 3.532344D-01 - MO Center= 3.5D-16, 4.1D-17, 6.3D-17, r^2= 1.8D+00 + MO Center= 1.8D-16, 4.9D-16, 9.9D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.657927 1 As dxz 25 0.498978 1 As dxy - 20 -0.414945 1 As dxz 24 -0.201242 1 As dxx - + 27 0.980564 1 As dyy 29 -0.518989 1 As dzz + 24 -0.461575 1 As dxx 25 0.364324 1 As dxy + 26 0.322476 1 As dxz 21 -0.245415 1 As dyy + Vector 25 Occ=0.000000D+00 E= 3.532344D-01 - MO Center= 5.8D-17, 1.0D-15, -2.6D-16, r^2= 1.8D+00 + MO Center= -2.4D-16, 9.3D-17, -1.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.444567 1 As dxy 28 0.633124 1 As dyz - 24 0.396292 1 As dxx 19 -0.361546 1 As dxy - 26 -0.325187 1 As dxz 27 -0.322509 1 As dyy - 22 -0.158458 1 As dyz - + 26 1.272895 1 As dxz 25 -0.995124 1 As dxy + 28 -0.717214 1 As dyz 20 -0.318580 1 As dxz + 19 0.249059 1 As dxy 22 0.179504 1 As dyz + Vector 26 Occ=0.000000D+00 E= 3.532344D-01 - MO Center= 1.2D-17, 5.9D-16, -4.3D-17, r^2= 1.8D+00 + MO Center= 2.1D-17, 2.2D-16, -8.5D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.571535 1 As dyz 27 0.397993 1 As dyy - 22 -0.393323 1 As dyz 25 -0.370272 1 As dxy - 24 -0.299819 1 As dxx - + 28 1.615259 1 As dyz 26 0.542891 1 As dxz + 25 -0.469692 1 As dxy 22 -0.404267 1 As dyz + Vector 27 Occ=0.000000D+00 E= 3.532344D-01 - MO Center= 2.1D-16, 6.3D-16, -1.4D-17, r^2= 1.8D+00 + MO Center= -4.5D-16, 1.2D-15, 7.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.877571 1 As dyy 29 -0.633293 1 As dzz - 25 0.621148 1 As dxy 28 -0.479062 1 As dyz - 24 -0.244278 1 As dxx 26 -0.222094 1 As dxz - 21 -0.219638 1 As dyy 23 0.158500 1 As dzz - 19 -0.155461 1 As dxy - + 25 1.333174 1 As dxy 26 1.052120 1 As dxz + 19 -0.333667 1 As dxy 27 -0.281868 1 As dyy + 20 -0.263324 1 As dxz 24 0.169619 1 As dxx + Vector 28 Occ=0.000000D+00 E= 1.132428D+00 - MO Center= -5.3D-16, -3.5D-16, 2.4D-18, r^2= 2.6D+00 + MO Center= 1.3D-16, -3.0D-16, -2.2D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.454405 1 As s 24 -1.823639 1 As dxx 27 -1.823639 1 As dyy 29 -1.823639 1 As dzz 4 0.761016 1 As s 3 -0.625997 1 As s 2 0.180298 1 As s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 5 Occ=1.000000D+00 E=-4.767132D+01 - MO Center= -1.4D-17, 8.8D-18, 6.4D-18, r^2= 1.1D-02 + MO Center= -5.0D-18, 6.7D-19, 4.4D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.992722 1 As py - + 8 0.960428 1 As pz 6 0.222853 1 As px + Vector 6 Occ=1.000000D+00 E=-6.751355D+00 - MO Center= 1.1D-18, 7.6D-17, -7.0D-17, r^2= 1.2D-01 + MO Center= 3.7D-17, 2.1D-17, -4.3D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.127052 1 As s 2 -0.488604 1 As s - + Vector 7 Occ=1.000000D+00 E=-4.858032D+00 - MO Center= 1.3D-17, -2.9D-17, -1.1D-16, r^2= 1.3D-01 + MO Center= -2.5D-18, -1.1D-16, -4.3D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.870911 1 As pz 9 -0.534992 1 As px - 10 0.360437 1 As py 8 0.347918 1 As pz - 6 -0.213723 1 As px - + 10 1.082971 1 As py 7 0.432633 1 As py + Vector 8 Occ=1.000000D+00 E=-4.858032D+00 - MO Center= 1.4D-17, 3.6D-18, -6.2D-17, r^2= 1.3D-01 + MO Center= 1.2D-16, 1.0D-16, -8.9D-18, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.785410 1 As px 11 0.641044 1 As pz - 10 -0.383159 1 As py 6 0.313761 1 As px - 8 0.256089 1 As pz 7 -0.153067 1 As py - + 11 1.076178 1 As pz 8 0.429919 1 As pz + Vector 9 Occ=1.000000D+00 E=-4.858032D+00 - MO Center= -2.1D-16, -7.8D-17, 6.5D-17, r^2= 1.3D-01 + MO Center= -1.9D-17, -5.0D-17, -4.5D-18, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.947572 1 As py 9 0.521087 1 As px - 7 0.378543 1 As py 6 0.208168 1 As px - + 9 1.076934 1 As px 6 0.430221 1 As px + Vector 10 Occ=1.000000D+00 E=-1.512024D+00 - MO Center= -1.5D-17, 1.3D-17, 4.3D-17, r^2= 1.6D-01 + MO Center= -2.1D-17, -3.3D-17, 2.2D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.972659 1 As dzz 18 -0.641968 1 As dxx - 21 -0.330691 1 As dyy - + 21 0.988170 1 As dyy 18 -0.513628 1 As dxx + 23 -0.474542 1 As dzz + Vector 11 Occ=1.000000D+00 E=-1.512024D+00 - MO Center= 2.2D-18, 1.6D-16, -1.6D-16, r^2= 1.6D-01 + MO Center= -2.4D-17, 3.5D-18, -6.9D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.713344 1 As dyz - + 23 -0.837688 1 As dzz 18 0.817969 1 As dxx + 20 0.372625 1 As dxz 22 -0.219529 1 As dyz + Vector 12 Occ=1.000000D+00 E=-1.512024D+00 - MO Center= -1.0D-17, 2.4D-17, -4.8D-18, r^2= 1.6D-01 + MO Center= -6.0D-17, -1.4D-17, 3.6D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.697456 1 As dxy 20 -0.221672 1 As dxz - + 20 1.653939 1 As dxz 19 -0.234890 1 As dxy + 23 0.214168 1 As dzz 18 -0.164712 1 As dxx + Vector 13 Occ=1.000000D+00 E=-1.512024D+00 - MO Center= -5.6D-17, 2.4D-17, 6.4D-17, r^2= 1.6D-01 + MO Center= 3.5D-17, -3.1D-17, 8.1D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.678886 1 As dxz 19 0.206715 1 As dxy - 21 -0.156118 1 As dyy - + 22 1.616848 1 As dyz 19 0.512223 1 As dxy + 18 0.151248 1 As dxx + Vector 14 Occ=1.000000D+00 E=-1.512024D+00 - MO Center= -8.6D-18, -7.4D-17, 2.5D-17, r^2= 1.6D-01 + MO Center= 3.0D-17, 5.2D-17, -8.1D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.920288 1 As dyy 18 -0.746566 1 As dxx - 20 0.271099 1 As dxz 23 -0.173722 1 As dzz - + 19 1.615771 1 As dxy 22 -0.516707 1 As dyz + 20 0.261324 1 As dxz + Vector 15 Occ=1.000000D+00 E=-4.178143D-01 - MO Center= -2.0D-16, -6.7D-16, 7.9D-17, r^2= 1.3D+00 + MO Center= 8.0D-16, -5.3D-16, -4.8D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650362 1 As s 5 0.530285 1 As s 3 -0.443841 1 As s - + Vector 16 Occ=0.000000D+00 E=-9.456432D-02 - MO Center= -3.0D-16, 4.1D-16, -1.3D-16, r^2= 2.4D+00 + MO Center= -4.0D-17, -1.1D-16, -7.2D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.631850 1 As py 12 -0.358734 1 As px - 16 -0.356265 1 As py 10 -0.259358 1 As py - 15 0.202270 1 As px - + 14 0.632824 1 As pz 12 0.357491 1 As px + 17 -0.356814 1 As pz 11 -0.259758 1 As pz + 15 -0.201570 1 As px + Vector 17 Occ=0.000000D+00 E=-9.456432D-02 - MO Center= 1.0D-16, -2.3D-16, -7.0D-16, r^2= 2.4D+00 + MO Center= 3.3D-18, 2.7D-16, -1.7D-17, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.710398 1 As pz 17 -0.400554 1 As pz - 11 -0.291601 1 As pz 12 -0.150760 1 As px - + 13 0.698342 1 As py 16 -0.393756 1 As py + 10 -0.286652 1 As py 12 -0.190839 1 As px + Vector 18 Occ=0.000000D+00 E=-9.456432D-02 - MO Center= 6.6D-17, -1.0D-17, 2.0D-16, r^2= 2.4D+00 + MO Center= -3.4D-16, -1.7D-16, 2.2D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.614728 1 As px 13 0.357994 1 As py - 15 -0.346611 1 As px 9 -0.252330 1 As px - 16 -0.201853 1 As py 14 0.152508 1 As pz - + 12 0.604226 1 As px 14 -0.351617 1 As pz + 15 -0.340690 1 As px 9 -0.248020 1 As px + 13 0.201457 1 As py 17 0.198258 1 As pz + Vector 19 Occ=0.000000D+00 E= 2.191884D-01 - MO Center= -1.6D-13, -9.1D-13, 1.7D-12, r^2= 4.1D+00 + MO Center= 1.3D-12, -6.4D-14, -1.9D-13, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.151181 1 As s 4 -1.730618 1 As s 24 -0.609787 1 As dxx 27 -0.609787 1 As dyy 29 -0.609787 1 As dzz - + Vector 20 Occ=0.000000D+00 E= 2.194350D-01 - MO Center= 4.1D-13, -2.0D-14, -7.0D-14, r^2= 5.2D+00 + MO Center= -8.6D-13, -7.9D-14, -5.2D-13, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.233119 1 As px 12 1.174139 1 As px - 9 -0.331530 1 As px 17 -0.213564 1 As pz - 14 -0.203350 1 As pz - + 15 1.071170 1 As px 12 1.019937 1 As px + 17 0.642735 1 As pz 14 0.611993 1 As pz + 9 -0.287989 1 As px 11 -0.172802 1 As pz + Vector 21 Occ=0.000000D+00 E= 2.194350D-01 - MO Center= -2.9D-13, 1.3D-13, -1.7D-12, r^2= 5.2D+00 + MO Center= -4.3D-13, -5.7D-15, 7.1D-13, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.231814 1 As pz 14 1.172897 1 As pz - 11 -0.331179 1 As pz 15 0.208478 1 As px - 12 0.198506 1 As px - + 17 1.074763 1 As pz 14 1.023358 1 As pz + 15 -0.644119 1 As px 12 -0.613312 1 As px + 11 -0.288955 1 As pz 9 0.173175 1 As px + Vector 22 Occ=0.000000D+00 E= 2.194350D-01 - MO Center= 5.0D-14, 8.0D-13, 5.4D-14, r^2= 5.2D+00 + MO Center= -1.1D-14, 1.5D-13, -5.1D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.247775 1 As py 13 1.188095 1 As py - 10 -0.335471 1 As py - + 16 1.249177 1 As py 13 1.189429 1 As py + 10 -0.335847 1 As py + Vector 23 Occ=0.000000D+00 E= 4.734506D-01 - MO Center= -1.0D-16, 1.5D-17, 8.2D-17, r^2= 1.8D+00 + MO Center= -8.9D-17, -1.1D-16, 3.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.737833 1 As dxz 20 -0.421135 1 As dxz - 25 0.293093 1 As dxy - + 26 1.340410 1 As dxz 29 -0.597616 1 As dzz + 28 0.396322 1 As dyz 27 0.348058 1 As dyy + 20 -0.324826 1 As dxz 25 0.305877 1 As dxy + 24 0.249558 1 As dxx + Vector 24 Occ=0.000000D+00 E= 4.734506D-01 - MO Center= -9.2D-17, 4.7D-16, -7.2D-17, r^2= 1.8D+00 + MO Center= -7.5D-17, -7.7D-17, -1.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.725613 1 As dxy 19 -0.418174 1 As dxy - 26 -0.295920 1 As dxz - + 26 0.946896 1 As dxz 29 0.816119 1 As dzz + 27 -0.507378 1 As dyy 28 0.405547 1 As dyz + 24 -0.308740 1 As dxx 20 -0.229465 1 As dxz + 23 -0.197773 1 As dzz 25 0.172571 1 As dxy + Vector 25 Occ=0.000000D+00 E= 4.734506D-01 - MO Center= -8.1D-18, 1.0D-16, -8.3D-17, r^2= 1.8D+00 + MO Center= -1.8D-16, 4.0D-17, -5.3D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.720478 1 As dyz 22 -0.416930 1 As dyz - 29 -0.230471 1 As dzz 24 0.155196 1 As dxx - + 24 0.933834 1 As dxx 27 -0.813299 1 As dyy + 18 -0.226299 1 As dxx 21 0.197090 1 As dyy + Vector 26 Occ=0.000000D+00 E= 4.734506D-01 - MO Center= 3.4D-16, 6.9D-18, -7.2D-17, r^2= 1.8D+00 + MO Center= -6.4D-17, 5.5D-17, 6.1D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.930942 1 As dxx 29 -0.772546 1 As dzz - 28 -0.360693 1 As dyz 18 -0.225599 1 As dxx - 23 0.187214 1 As dzz 27 -0.158396 1 As dyy - + 28 -1.247213 1 As dyz 25 1.226658 1 As dxy + 22 0.302242 1 As dyz 19 -0.297260 1 As dxy + 26 0.168177 1 As dxz + Vector 27 Occ=0.000000D+00 E= 4.734506D-01 - MO Center= 7.1D-17, 5.4D-16, 1.0D-16, r^2= 1.8D+00 + MO Center= -1.3D-16, 2.2D-16, -1.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.996468 1 As dyy 29 -0.617250 1 As dzz - 24 -0.379218 1 As dxx 25 -0.247612 1 As dxy - 21 -0.241478 1 As dyy 28 -0.176672 1 As dyz - + 25 1.217917 1 As dxy 28 1.112127 1 As dyz + 26 -0.637293 1 As dxz 19 -0.295142 1 As dxy + 22 -0.269506 1 As dyz 20 0.154438 1 As dxz + Vector 28 Occ=0.000000D+00 E= 1.205408D+00 - MO Center= 8.2D-17, 5.8D-17, 6.1D-17, r^2= 2.5D+00 + MO Center= 1.7D-16, -5.1D-17, -1.9D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.386370 1 As s 24 -1.812626 1 As dxx 27 -1.812626 1 As dyy 29 -1.812626 1 As dzz 4 0.778322 1 As s 3 -0.613294 1 As s 2 0.179392 1 As s - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 8 9 7 11 - overlap 1.000 1.000 0.964 0.881 0.847 1.000 0.897 0.686 0.734 0.978 + beta 1 2 3 5 4 6 8 9 7 10 + overlap 1.000 1.000 0.691 0.858 0.823 1.000 0.878 0.815 0.709 0.950 alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 13 12 14 15 17 17 16 19 20 - overlap 0.985 0.835 0.970 0.835 1.000 0.645 0.761 0.831 1.000 0.941 + beta 11 14 12 13 15 16 17 18 19 22 + overlap 0.925 0.921 0.800 0.891 1.000 0.983 0.852 0.838 1.000 0.812 alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 26 23 24 25 27 28 29 - overlap 0.964 0.945 0.898 0.985 0.782 0.862 0.848 1.000 1.000 + beta 21 20 24 25 27 26 26 28 29 + overlap 0.970 0.786 0.638 0.735 0.902 0.801 0.555 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7509 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.83E-4 2.84E-4 2.85E-4 4.74E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft: xc 6 6 6 0.46 0.46 0.46 0.46 0.46 0.46 7.68E-2 0.0 0.0 0.0 +dft:xcrho 54 63 66 0.10 0.11 0.12 0.11 0.11 0.12 1.75E-3 0.0 0.0 0.0 +dft:tabcd 54 63 66 0.15 0.16 0.16 0.15 0.16 0.16 2.41E-3 0.0 0.0 0.0 +dft:ebf 54 63 66 4.50E-2 4.55E-2 4.70E-2 4.51E-2 4.61E-2 4.86E-2 7.36E-4 0.0 0.0 0.0 +dft:excf 54 63 66 1.40E-2 1.70E-2 1.90E-2 1.65E-2 1.75E-2 1.85E-2 2.81E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 1.79E-3 1.79E-3 1.80E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.72E-5 4.86E-5 5.20E-5 8.66E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.46E-3 1.46E-3 1.47E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 4.82E-3 4.82E-3 4.82E-3 8.04E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.46 0.46 0.46 0.46 0.46 0.46 7.69E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.75E-3 3.00E-3 3.68E-3 3.77E-3 3.81E-3 4.19E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 1.02E-2 1.30E-2 1.25E-2 1.26E-2 1.26E-2 1.26E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.61 0.61 0.62 0.62 0.62 0.62 0.62 0.0 0.0 0.0 +dft:total 1 1 1 0.63 0.63 0.64 0.64 0.64 0.64 0.64 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 4.0s wall: 4.0s - - + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F T T F 0.000000 1.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5132,12 +6638,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PW6B95 GGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -5149,7 +6654,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5164,7 +6669,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5173,17 +6678,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PW6B95 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -5192,458 +6692,567 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 5.1 + Time prior to 1st pass: 5.1 - Time after variat. SCF: 26.2 - Time prior to 1st pass: 26.2 - - #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% + #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% - Integral file = ./nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = ./nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.47 12467879 + Heap Space remaining (MW): 12.89 12885689 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2234.8017012956 -2.23D+03 1.74D-02 7.63D-02 27.3 + d= 0,ls=0.0,diis 1 -2234.8017012765 -2.23D+03 1.74D-02 7.63D-02 5.3 7.97D-03 6.54D-02 - d= 0,ls=0.0,diis 2 -2234.8176462478 -1.59D-02 7.75D-03 3.29D-03 27.7 + d= 0,ls=0.0,diis 2 -2234.8176462354 -1.59D-02 7.75D-03 3.29D-03 5.3 4.58D-03 1.40D-03 - d= 0,ls=0.0,diis 3 -2234.8197007688 -2.05D-03 2.41D-03 1.22D-03 28.2 + d= 0,ls=0.0,diis 3 -2234.8197007680 -2.05D-03 2.41D-03 1.22D-03 5.4 1.36D-03 7.10D-04 - d= 0,ls=0.0,diis 4 -2234.8204371475 -7.36D-04 1.10D-04 3.47D-06 28.7 + d= 0,ls=0.0,diis 4 -2234.8204371463 -7.36D-04 1.10D-04 3.47D-06 5.5 1.00D-04 3.56D-06 - d= 0,ls=0.0,diis 5 -2234.8204387191 -1.57D-06 2.94D-06 1.02D-09 29.2 + d= 0,ls=0.0,diis 5 -2234.8204387180 -1.57D-06 2.94D-06 1.02D-09 5.5 2.01D-06 3.26D-10 - d= 0,ls=0.0,diis 6 -2234.8204387200 -8.11D-10 1.52D-08 3.83D-14 29.6 + d= 0,ls=0.0,diis 6 -2234.8204387188 -8.15D-10 1.52D-08 3.83D-14 5.6 3.32D-08 1.45D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2234.820438719954 - One electron energy = -3110.445796393242 - Coulomb energy = 957.906554057314 - Exchange-Corr. energy = -82.281196384026 + Total DFT energy = -2234.820438718785 + One electron energy = -3110.445796386008 + Coulomb energy = 957.906554050930 + Exchange-Corr. energy = -82.281196383706 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 33.000000012411 - - Total iterative time = 3.4s + Numeric. integr. density = 33.000000012410 + Total iterative time = 0.5s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 5 Occ=1.000000D+00 E=-4.770429D+01 - MO Center= -1.5D-17, -5.7D-17, 5.2D-18, r^2= 1.1D-02 + MO Center= 2.6D-17, 9.6D-18, -3.5D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.847319 1 As py 6 0.518102 1 As px - + 8 0.779192 1 As pz 6 -0.615641 1 As px + Vector 6 Occ=1.000000D+00 E=-6.765237D+00 - MO Center= -2.1D-16, -1.1D-16, -1.7D-17, r^2= 1.2D-01 + MO Center= -3.3D-16, 2.2D-17, 1.3D-16, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.125357 1 As s 2 -0.488461 1 As s - + Vector 7 Occ=1.000000D+00 E=-4.871652D+00 - MO Center= 2.8D-16, 1.1D-16, -3.5D-17, r^2= 1.3D-01 + MO Center= 5.1D-16, -1.6D-17, 1.1D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.808248 1 As px 10 0.719878 1 As py - 6 0.322792 1 As px 7 0.287500 1 As py - + 9 1.039835 1 As px 6 0.415282 1 As px + 10 -0.254490 1 As py 11 0.165222 1 As pz + Vector 8 Occ=1.000000D+00 E=-4.871652D+00 - MO Center= -1.9D-17, 4.9D-17, -1.2D-16, r^2= 1.3D-01 + MO Center= 5.1D-17, 1.4D-16, 7.9D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.807435 1 As py 9 -0.721112 1 As px - 7 0.322468 1 As py 6 -0.287993 1 As px - + 10 1.042206 1 As py 7 0.416229 1 As py + 9 0.272932 1 As px + Vector 9 Occ=1.000000D+00 E=-4.871652D+00 - MO Center= -3.4D-17, -9.4D-17, -5.0D-17, r^2= 1.3D-01 + MO Center= -1.7D-17, 3.8D-17, -6.4D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.081721 1 As pz 8 0.432010 1 As pz - + 11 1.064606 1 As pz 8 0.425175 1 As pz + Vector 10 Occ=1.000000D+00 E=-1.528003D+00 - MO Center= 2.6D-17, 5.9D-18, 1.0D-16, r^2= 1.7D-01 + MO Center= 3.6D-17, -7.3D-17, -6.1D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.648796 1 As dxz 22 -0.406112 1 As dyz - 19 0.228799 1 As dxy - + 22 1.119952 1 As dyz 19 -0.728197 1 As dxy + 21 0.552891 1 As dyy 23 -0.493345 1 As dzz + 20 -0.218297 1 As dxz + Vector 11 Occ=1.000000D+00 E=-1.528003D+00 - MO Center= -1.2D-17, -3.6D-17, 1.6D-17, r^2= 1.7D-01 + MO Center= 6.1D-18, 1.4D-17, -3.8D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.657366 1 As dyz 20 0.423269 1 As dxz - + 22 1.036315 1 As dyz 21 -0.679925 1 As dyy + 23 0.636562 1 As dzz 19 -0.338487 1 As dxy + Vector 12 Occ=1.000000D+00 E=-1.528003D+00 - MO Center= -4.8D-17, -1.3D-18, 4.4D-17, r^2= 1.7D-01 + MO Center= 7.8D-17, -3.6D-16, 4.3D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.869252 1 As dxx 19 -0.773425 1 As dxy - 21 -0.545999 1 As dyy 23 -0.323253 1 As dzz - + 19 1.511973 1 As dxy 22 0.775566 1 As dyz + Vector 13 Occ=1.000000D+00 E=-1.528003D+00 - MO Center= -5.0D-16, -6.4D-16, 4.0D-17, r^2= 1.7D-01 + MO Center= -6.6D-17, -5.8D-17, 8.3D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.508517 1 As dxy 18 0.449622 1 As dxx - 21 -0.281668 1 As dyy 23 -0.167954 1 As dzz - 20 -0.158247 1 As dxz - + 18 0.981653 1 As dxx 23 -0.563930 1 As dzz + 21 -0.417723 1 As dyy 20 0.151727 1 As dxz + Vector 14 Occ=1.000000D+00 E=-1.528003D+00 - MO Center= -7.0D-18, -5.9D-18, -2.6D-18, r^2= 1.7D-01 + MO Center= 1.0D-16, -9.3D-18, 1.7D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.919902 1 As dzz 21 -0.775644 1 As dyy - + 20 1.690136 1 As dxz + Vector 15 Occ=1.000000D+00 E=-5.227614D-01 - MO Center= 1.9D-15, 2.2D-16, 1.7D-15, r^2= 1.3D+00 + MO Center= 3.4D-17, -1.8D-15, 2.0D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646397 1 As s 5 0.443668 1 As s 3 -0.418018 1 As s - + Vector 16 Occ=1.000000D+00 E=-1.988815D-01 - MO Center= -3.1D-15, 2.2D-15, 1.3D-15, r^2= 2.1D+00 + MO Center= 1.2D-15, 2.8D-15, 3.5D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.798958 1 As px 15 -0.324050 1 As px - 9 -0.319130 1 As px - + 13 0.766438 1 As py 16 -0.310860 1 As py + 10 -0.306140 1 As py 12 0.232896 1 As px + Vector 17 Occ=1.000000D+00 E=-1.988815D-01 - MO Center= 5.2D-16, -1.4D-16, 4.0D-16, r^2= 2.1D+00 + MO Center= 5.5D-16, -1.1D-15, -7.3D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.798844 1 As py 16 -0.324004 1 As py - 10 -0.319084 1 As py - + 14 0.702518 1 As pz 12 -0.350059 1 As px + 17 -0.284935 1 As pz 11 -0.280608 1 As pz + 13 0.178099 1 As py + Vector 18 Occ=1.000000D+00 E=-1.988815D-01 - MO Center= 3.9D-16, 9.9D-17, -7.3D-16, r^2= 2.1D+00 + MO Center= -7.7D-16, 4.5D-16, -2.0D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.801152 1 As pz 17 -0.324940 1 As pz - 11 -0.320006 1 As pz - + 12 0.686302 1 As px 14 0.384885 1 As pz + 15 -0.278358 1 As px 9 -0.274131 1 As px + 13 -0.169248 1 As py 17 -0.156106 1 As pz + 11 -0.153736 1 As pz + Vector 19 Occ=0.000000D+00 E= 1.594169D-01 - MO Center= 2.1D-13, -1.1D-13, 1.8D-13, r^2= 4.1D+00 + MO Center= 1.0D-13, -3.2D-13, 2.6D-13, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.086177 1 As s 4 -1.748687 1 As s 24 -0.573150 1 As dxx 27 -0.573150 1 As dyy 29 -0.573150 1 As dzz - + Vector 20 Occ=0.000000D+00 E= 1.631023D-01 - MO Center= -2.0D-13, 5.7D-15, 8.0D-15, r^2= 5.5D+00 + MO Center= 2.4D-14, 3.2D-13, -1.6D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.275882 1 As px 12 1.140991 1 As px - 9 -0.316831 1 As px - + 16 1.272142 1 As py 13 1.137647 1 As py + 10 -0.315903 1 As py + Vector 21 Occ=0.000000D+00 E= 1.631023D-01 - MO Center= 2.2D-15, 1.5D-13, -5.5D-14, r^2= 5.5D+00 + MO Center= 5.9D-15, -1.3D-14, -2.4D-13, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.204305 1 As py 13 1.076982 1 As py - 17 -0.425622 1 As pz 14 -0.380624 1 As pz - 10 -0.299057 1 As py - + 17 1.275215 1 As pz 14 1.140395 1 As pz + 11 -0.316666 1 As pz + Vector 22 Occ=0.000000D+00 E= 1.631023D-01 - MO Center= -6.8D-15, -4.8D-14, -1.4D-13, r^2= 5.5D+00 + MO Center= -1.3D-13, 9.8D-15, -3.8D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.203338 1 As pz 14 1.076117 1 As pz - 16 0.424430 1 As py 13 0.379558 1 As py - 11 -0.298817 1 As pz - + 15 1.273443 1 As px 12 1.138810 1 As px + 9 -0.316226 1 As px + Vector 23 Occ=0.000000D+00 E= 3.520928D-01 - MO Center= 1.6D-15, -4.0D-16, 7.1D-17, r^2= 1.8D+00 + MO Center= -2.4D-17, 4.6D-18, -4.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.916388 1 As dxx 27 -0.774987 1 As dyy - 28 0.440297 1 As dyz 18 -0.229060 1 As dxx - 21 0.193716 1 As dyy - + 24 0.892462 1 As dxx 29 -0.867960 1 As dzz + 18 -0.223080 1 As dxx 23 0.216955 1 As dzz + Vector 24 Occ=0.000000D+00 E= 3.520928D-01 - MO Center= -2.4D-17, -2.6D-16, -8.7D-16, r^2= 1.8D+00 + MO Center= -2.1D-16, 6.9D-16, -9.1D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.324139 1 As dyz 26 1.075182 1 As dxz - 22 -0.330982 1 As dyz 20 -0.268752 1 As dxz - 27 0.258262 1 As dyy 29 -0.192576 1 As dzz - + 27 0.961551 1 As dyy 25 -0.558709 1 As dxy + 29 -0.526271 1 As dzz 24 -0.435280 1 As dxx + 21 -0.240349 1 As dyy 26 -0.178479 1 As dxz + Vector 25 Occ=0.000000D+00 E= 3.520928D-01 - MO Center= -6.5D-16, 2.2D-16, -5.3D-16, r^2= 1.8D+00 + MO Center= 6.4D-16, 3.5D-17, -2.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.233712 1 As dxz 25 -0.775758 1 As dxy - 28 -0.758808 1 As dyz 27 -0.336989 1 As dyy - 29 0.315249 1 As dzz 20 -0.308379 1 As dxz - 19 0.193908 1 As dxy 22 0.189671 1 As dyz - + 25 1.494310 1 As dxy 26 0.644434 1 As dxz + 19 -0.373518 1 As dxy 28 -0.372132 1 As dyz + 27 0.330159 1 As dyy 24 -0.221448 1 As dxx + 20 -0.161083 1 As dxz + Vector 26 Occ=0.000000D+00 E= 3.520928D-01 - MO Center= -3.0D-16, -5.4D-16, -8.8D-16, r^2= 1.8D+00 + MO Center= -1.2D-16, 2.9D-16, -7.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.831837 1 As dzz 28 0.758276 1 As dyz - 25 -0.496503 1 As dxy 26 -0.478327 1 As dxz - 24 -0.424795 1 As dxx 27 -0.407041 1 As dyy - 23 -0.207926 1 As dzz 22 -0.189539 1 As dyz - + 26 1.475242 1 As dxz 25 -0.746346 1 As dxy + 28 -0.616243 1 As dyz 20 -0.368751 1 As dxz + 19 0.186557 1 As dxy 22 0.154036 1 As dyz + Vector 27 Occ=0.000000D+00 E= 3.520928D-01 - MO Center= -1.8D-16, -1.4D-15, -3.9D-16, r^2= 1.8D+00 + MO Center= 2.4D-16, 3.7D-16, -7.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.509042 1 As dxy 26 0.455820 1 As dxz - 29 0.440161 1 As dzz 19 -0.377200 1 As dxy - 27 -0.309204 1 As dyy 28 -0.168787 1 As dyz - + 28 1.614064 1 As dyz 26 0.708542 1 As dxz + 22 -0.403451 1 As dyz 20 -0.177107 1 As dxz + Vector 28 Occ=0.000000D+00 E= 1.129984D+00 - MO Center= -1.1D-16, 3.2D-16, 2.3D-16, r^2= 2.6D+00 + MO Center= -1.9D-16, 2.5D-16, -2.4D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.455074 1 As s 24 -1.823968 1 As dxx 27 -1.823968 1 As dyy 29 -1.823968 1 As dzz 4 0.760431 1 As s 3 -0.624358 1 As s 2 0.180032 1 As s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 5 Occ=1.000000D+00 E=-4.770052D+01 - MO Center= -5.1D-17, 6.5D-17, -6.5D-17, r^2= 1.1D-02 + MO Center= -1.1D-16, -5.1D-18, -7.7D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.690797 1 As py 8 -0.644351 1 As pz - 6 -0.306583 1 As px - + 6 0.931025 1 As px 8 0.344513 1 As pz + Vector 6 Occ=1.000000D+00 E=-6.759102D+00 - MO Center= 9.7D-17, -8.9D-17, -1.2D-16, r^2= 1.2D-01 + MO Center= -6.5D-17, 5.5D-17, 1.8D-16, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.125564 1 As s 2 -0.488690 1 As s - + Vector 7 Occ=1.000000D+00 E=-4.864517D+00 - MO Center= -7.4D-17, -1.8D-16, -9.6D-17, r^2= 1.3D-01 + MO Center= -1.3D-17, -4.7D-16, 5.0D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.826617 1 As px 10 -0.611971 1 As py - 11 0.342156 1 As pz 6 0.330081 1 As px - 7 -0.244369 1 As py - + 10 1.058433 1 As py 7 0.422649 1 As py + 9 0.226251 1 As px + Vector 8 Occ=1.000000D+00 E=-4.864517D+00 - MO Center= 2.2D-17, -7.9D-17, 4.7D-17, r^2= 1.3D-01 + MO Center= -7.3D-17, -2.8D-17, -6.0D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.893661 1 As py 9 0.545520 1 As px - 7 0.356853 1 As py 11 0.280450 1 As pz - 6 0.217835 1 As px - + 9 0.898072 1 As px 11 -0.585524 1 As pz + 6 0.358614 1 As px 8 -0.233809 1 As pz + 10 -0.159695 1 As py + Vector 9 Occ=1.000000D+00 E=-4.864517D+00 - MO Center= -3.5D-17, -4.6D-17, 9.3D-17, r^2= 1.3D-01 + MO Center= -6.8D-17, -3.0D-17, 1.1D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.989521 1 As pz 9 -0.440439 1 As px - 8 0.395131 1 As pz 6 -0.175874 1 As px - + 11 0.910292 1 As pz 9 0.563162 1 As px + 8 0.363494 1 As pz 6 0.224879 1 As px + 10 -0.170561 1 As py + Vector 10 Occ=1.000000D+00 E=-1.516288D+00 - MO Center= -2.8D-16, 3.6D-17, 1.1D-16, r^2= 1.6D-01 + MO Center= 1.5D-17, 4.3D-17, -5.2D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.702028 1 As dxz 22 -0.224598 1 As dyz - + 23 0.963076 1 As dzz 18 -0.662514 1 As dxx + 21 -0.300562 1 As dyy 22 0.161910 1 As dyz + Vector 11 Occ=1.000000D+00 E=-1.516288D+00 - MO Center= 1.8D-17, 4.5D-18, -9.7D-17, r^2= 1.6D-01 + MO Center= 8.8D-17, 1.1D-16, -5.2D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.673104 1 As dyz 19 -0.303699 1 As dxy - 20 0.213190 1 As dxz - + 21 0.924123 1 As dyy 18 -0.705355 1 As dxx + 22 0.314239 1 As dyz 23 -0.218768 1 As dzz + 19 -0.196001 1 As dxy + Vector 12 Occ=1.000000D+00 E=-1.516288D+00 - MO Center= 3.8D-17, 1.1D-16, 4.2D-18, r^2= 1.6D-01 + MO Center= -4.4D-17, 3.2D-17, 2.2D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.689164 1 As dxy 22 0.292536 1 As dyz - + 19 1.583015 1 As dxy 20 0.543025 1 As dxz + 22 0.340833 1 As dyz + Vector 13 Occ=1.000000D+00 E=-1.516288D+00 - MO Center= 1.5D-17, 1.4D-17, -1.3D-17, r^2= 1.6D-01 + MO Center= -2.9D-18, 6.4D-17, -3.5D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.942937 1 As dxx 21 -0.729654 1 As dyy - 23 -0.213283 1 As dzz - + 22 1.487515 1 As dyz 20 0.617289 1 As dxz + 19 -0.507636 1 As dxy 18 0.164700 1 As dxx + Vector 14 Occ=1.000000D+00 E=-1.516288D+00 - MO Center= -5.7D-18, 1.4D-16, 8.9D-17, r^2= 1.6D-01 + MO Center= 4.1D-17, -2.2D-18, -5.5D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.967291 1 As dzz 21 -0.670431 1 As dyy - 18 -0.296860 1 As dxx - + 20 1.502196 1 As dxz 22 -0.703931 1 As dyz + 19 -0.375693 1 As dxy + Vector 15 Occ=1.000000D+00 E=-4.211077D-01 - MO Center= 1.3D-15, -8.1D-16, 1.5D-15, r^2= 1.3D+00 + MO Center= 7.8D-17, -1.5D-15, 1.9D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.654398 1 As s 5 0.523106 1 As s 3 -0.442578 1 As s - + Vector 16 Occ=0.000000D+00 E=-9.675350D-02 - MO Center= -8.2D-16, 2.4D-15, 3.9D-15, r^2= 2.4D+00 + MO Center= 7.2D-16, 2.1D-16, 1.2D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.725551 1 As px 15 -0.399615 1 As px - 9 -0.296876 1 As px - + 13 0.720473 1 As py 16 -0.396819 1 As py + 10 -0.294798 1 As py + Vector 17 Occ=0.000000D+00 E=-9.675350D-02 - MO Center= 7.9D-16, 4.7D-16, 7.1D-16, r^2= 2.4D+00 + MO Center= -2.5D-15, -9.1D-16, -2.1D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.722967 1 As py 16 -0.398192 1 As py - 10 -0.295818 1 As py - + 14 0.590164 1 As pz 12 0.435450 1 As px + 17 -0.325048 1 As pz 11 -0.241479 1 As pz + 15 -0.239835 1 As px 9 -0.178174 1 As px + Vector 18 Occ=0.000000D+00 E=-9.675350D-02 - MO Center= -2.7D-15, 1.8D-15, 3.8D-17, r^2= 2.4D+00 + MO Center= -9.1D-16, -1.8D-15, 1.5D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.715149 1 As pz 17 -0.393886 1 As pz - 11 -0.292619 1 As pz - + 12 0.580656 1 As px 14 -0.426593 1 As pz + 15 -0.319811 1 As px 9 -0.237589 1 As px + 17 0.234957 1 As pz 11 0.174550 1 As pz + Vector 19 Occ=0.000000D+00 E= 2.170209D-01 - MO Center= -1.1D-13, 2.6D-15, -9.9D-17, r^2= 5.2D+00 + MO Center= -2.6D-15, -3.8D-14, -2.9D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.254705 1 As px 12 1.189129 1 As px - 9 -0.335101 1 As px - + 16 1.248427 1 As py 13 1.183179 1 As py + 10 -0.333424 1 As py + Vector 20 Occ=0.000000D+00 E= 2.170209D-01 - MO Center= -2.9D-16, -8.9D-15, 9.2D-14, r^2= 5.2D+00 + MO Center= -1.1D-15, -8.8D-16, 1.2D-14, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.249184 1 As pz 14 1.183897 1 As pz - 11 -0.333627 1 As pz - + 17 1.247397 1 As pz 14 1.182203 1 As pz + 11 -0.333149 1 As pz + Vector 21 Occ=0.000000D+00 E= 2.170209D-01 - MO Center= -1.8D-15, -8.2D-14, -8.0D-15, r^2= 5.2D+00 + MO Center= 1.3D-13, -9.8D-15, 1.0D-14, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.248841 1 As py 13 1.183571 1 As py - 10 -0.333535 1 As py - + 15 1.247389 1 As px 12 1.182195 1 As px + 9 -0.333147 1 As px + Vector 22 Occ=0.000000D+00 E= 2.210242D-01 - MO Center= 1.1D-13, 8.7D-14, -8.5D-14, r^2= 4.1D+00 + MO Center= -1.2D-13, 4.8D-14, -1.9D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.144735 1 As s 4 -1.731022 1 As s 24 -0.605767 1 As dxx 27 -0.605767 1 As dyy 29 -0.605767 1 As dzz - + Vector 23 Occ=0.000000D+00 E= 4.704287D-01 - MO Center= -3.6D-16, -8.2D-16, 5.3D-16, r^2= 1.8D+00 + MO Center= 1.8D-16, 1.3D-15, -2.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.437641 1 As dxy 26 -0.936789 1 As dxz - 28 -0.424889 1 As dyz 19 -0.348138 1 As dxy - 20 0.226852 1 As dxz - + 28 1.612377 1 As dyz 22 -0.390451 1 As dyz + 24 -0.385205 1 As dxx 27 0.266608 1 As dyy + 26 -0.228838 1 As dxz + Vector 24 Occ=0.000000D+00 E= 4.704287D-01 - MO Center= -8.5D-17, -9.4D-16, -7.6D-16, r^2= 1.8D+00 + MO Center= -2.2D-16, 2.5D-16, -8.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.697740 1 As dyz 22 -0.411123 1 As dyz - 25 0.323186 1 As dxy 26 -0.268189 1 As dxz - + 24 0.814446 1 As dxx 29 -0.730345 1 As dzz + 26 -0.561739 1 As dxz 28 0.470378 1 As dyz + 25 -0.429076 1 As dxy 18 -0.197225 1 As dxx + 23 0.176859 1 As dzz + Vector 25 Occ=0.000000D+00 E= 4.704287D-01 - MO Center= 2.8D-15, -2.0D-15, -2.0D-15, r^2= 1.8D+00 + MO Center= -2.3D-16, 1.0D-15, -3.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.328142 1 As dxz 25 0.822603 1 As dxy - 29 0.477228 1 As dzz 20 -0.321621 1 As dxz - 24 -0.247711 1 As dxx 27 -0.229516 1 As dyy - 19 -0.199201 1 As dxy - + 27 0.973152 1 As dyy 29 -0.586529 1 As dzz + 28 -0.446061 1 As dyz 24 -0.386623 1 As dxx + 21 -0.235657 1 As dyy 26 -0.209878 1 As dxz + Vector 26 Occ=0.000000D+00 E= 4.704287D-01 - MO Center= -1.4D-15, -4.7D-16, -2.6D-15, r^2= 1.8D+00 + MO Center= 9.6D-16, 3.1D-16, -2.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.833274 1 As dzz 24 -0.718841 1 As dxx - 26 -0.611941 1 As dxz 25 -0.495216 1 As dxy - 28 -0.245874 1 As dyz 23 -0.201785 1 As dzz - 18 0.174074 1 As dxx - + 26 1.647691 1 As dxz 20 -0.399003 1 As dxz + 28 0.328186 1 As dyz 29 -0.312946 1 As dzz + 24 0.180398 1 As dxx + Vector 27 Occ=0.000000D+00 E= 4.704287D-01 - MO Center= 1.2D-15, 2.1D-17, -5.2D-16, r^2= 1.8D+00 + MO Center= -8.5D-16, 3.3D-17, -9.3D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.987760 1 As dyy 24 -0.670435 1 As dxx - 29 -0.317325 1 As dzz 21 -0.239195 1 As dyy - 26 0.201438 1 As dxz 25 0.187976 1 As dxy - 18 0.162352 1 As dxx - + 25 1.709034 1 As dxy 19 -0.413858 1 As dxy + 29 -0.231121 1 As dzz 24 0.221607 1 As dxx + Vector 28 Occ=0.000000D+00 E= 1.201562D+00 - MO Center= 5.1D-16, 6.9D-17, -2.0D-16, r^2= 2.5D+00 + MO Center= -2.6D-16, 1.1D-16, 3.8D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.393773 1 As s 24 -1.814253 1 As dxx 27 -1.814253 1 As dyy 29 -1.814253 1 As dzz 4 0.775161 1 As s 3 -0.611678 1 As s 2 0.179067 1 As s - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 8 7 9 10 - overlap 1.000 1.000 0.974 0.897 0.889 1.000 0.913 0.939 0.907 0.981 + beta 1 2 4 5 3 6 8 7 9 11 + overlap 1.000 1.000 0.752 0.940 0.692 1.000 0.748 0.987 0.740 0.626 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 15 16 17 18 22 19 - overlap 0.984 0.890 0.894 0.987 1.000 0.990 0.990 0.990 1.000 0.997 + beta 13 12 10 14 15 16 18 17 22 19 + overlap 0.668 0.918 0.726 0.871 1.000 0.987 0.892 0.887 1.000 0.990 alpha 21 22 23 24 25 26 27 28 29 - beta 21 20 27 24 23 26 25 28 29 - overlap 0.905 0.904 0.865 0.615 0.611 0.781 0.794 1.000 1.000 + beta 20 21 24 25 27 26 23 28 29 + overlap 0.989 0.997 0.853 0.930 0.791 0.737 0.808 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7508 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.92E-4 2.94E-4 2.96E-4 4.93E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft: xc 6 6 6 0.45 0.46 0.46 0.46 0.46 0.46 7.67E-2 0.0 0.0 0.0 +dft:xcrho 54 63 66 0.11 0.11 0.11 0.11 0.11 0.12 1.75E-3 0.0 0.0 0.0 +dft:tabcd 54 63 66 0.15 0.16 0.16 0.15 0.16 0.16 2.44E-3 0.0 0.0 0.0 +dft:ebf 54 63 66 4.50E-2 4.67E-2 4.90E-2 4.48E-2 4.62E-2 4.79E-2 7.26E-4 0.0 0.0 0.0 +dft:excf 54 63 66 1.40E-2 1.55E-2 1.70E-2 1.41E-2 1.49E-2 1.57E-2 2.39E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 1.78E-3 1.78E-3 1.79E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.53E-5 4.72E-5 5.10E-5 8.50E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.45E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.00E-3 5.00E-3 4.79E-3 4.79E-3 4.79E-3 7.99E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.46 0.46 0.46 0.46 0.46 0.46 7.69E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.00E-3 3.00E-3 3.67E-3 3.77E-3 3.80E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.75E-3 1.20E-2 1.24E-2 1.24E-2 1.24E-2 1.24E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.60 0.61 0.61 0.62 0.62 0.62 0.62 0.0 0.0 0.0 +dft:total 1 1 1 0.62 0.63 0.63 0.64 0.64 0.64 0.64 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.41D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 4.0s wall: 4.0s - - + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F T T F 0.000000 1.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5661,12 +7270,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PWB6K GGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -5678,7 +7286,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5693,7 +7301,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -5702,17 +7310,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PWB6K Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -5721,5181 +7324,438 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 5.7 + Time prior to 1st pass: 5.7 - Time after variat. SCF: 30.3 - Time prior to 1st pass: 30.3 - - #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% + #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% - Integral file = ./nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = ./nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.47 12467879 + Heap Space remaining (MW): 12.89 12885689 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2234.7977419272 -2.23D+03 1.74D-02 7.68D-02 31.3 + d= 0,ls=0.0,diis 1 -2234.7977419209 -2.23D+03 1.74D-02 7.68D-02 5.9 8.05D-03 6.61D-02 - d= 0,ls=0.0,diis 2 -2234.8135293071 -1.58D-02 7.96D-03 3.40D-03 31.8 + d= 0,ls=0.0,diis 2 -2234.8135293027 -1.58D-02 7.96D-03 3.40D-03 6.0 4.79D-03 1.47D-03 - d= 0,ls=0.0,diis 3 -2234.8156108545 -2.08D-03 2.53D-03 1.34D-03 32.3 + d= 0,ls=0.0,diis 3 -2234.8156108534 -2.08D-03 2.53D-03 1.34D-03 6.0 1.47D-03 7.67D-04 - d= 0,ls=0.0,diis 4 -2234.8164302299 -8.19D-04 1.21D-04 3.79D-06 32.7 + d= 0,ls=0.0,diis 4 -2234.8164302288 -8.19D-04 1.21D-04 3.79D-06 6.1 1.05D-04 3.79D-06 - d= 0,ls=0.0,diis 5 -2234.8164320396 -1.81D-06 3.00D-06 1.33D-09 33.2 + d= 0,ls=0.0,diis 5 -2234.8164320385 -1.81D-06 3.00D-06 1.33D-09 6.1 3.39D-06 5.91D-10 - d= 0,ls=0.0,diis 6 -2234.8164320407 -1.06D-09 2.68D-08 3.36D-13 33.7 + d= 0,ls=0.0,diis 6 -2234.8164320395 -1.06D-09 2.68D-08 3.36D-13 6.2 3.90D-08 2.23D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2234.816432040682 - One electron energy = -3110.420722926254 - Coulomb energy = 957.880601554502 - Exchange-Corr. energy = -82.276310668929 + Total DFT energy = -2234.816432039514 + One electron energy = -3110.420722923709 + Coulomb energy = 957.880601552997 + Exchange-Corr. energy = -82.276310668802 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 33.000000012476 - Total iterative time = 3.4s - + Total iterative time = 0.5s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 5 Occ=1.000000D+00 E=-4.770587D+01 - MO Center= -6.8D-18, 1.5D-17, -1.7D-18, r^2= 1.1D-02 + MO Center= -2.0D-17, 1.3D-17, 1.1D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.811252 1 As py 6 0.545972 1 As px - 8 0.173680 1 As pz - + 8 0.620210 1 As pz 6 -0.557364 1 As px + 7 -0.539505 1 As py + Vector 6 Occ=1.000000D+00 E=-6.765927D+00 - MO Center= -1.7D-17, 1.0D-16, -1.0D-16, r^2= 1.2D-01 + MO Center= 5.1D-18, -6.4D-17, -1.7D-16, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.125287 1 As s 2 -0.488464 1 As s - + Vector 7 Occ=1.000000D+00 E=-4.872530D+00 - MO Center= -3.2D-17, -2.1D-16, -5.3D-17, r^2= 1.3D-01 + MO Center= -6.2D-17, -2.5D-17, 9.6D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.079291 1 As py 7 0.431039 1 As py - + 9 0.950426 1 As px 11 -0.424596 1 As pz + 6 0.379573 1 As px 10 0.299522 1 As py + 8 -0.169572 1 As pz + Vector 8 Occ=1.000000D+00 E=-4.872530D+00 - MO Center= 2.1D-18, -8.7D-18, 1.2D-16, r^2= 1.3D-01 + MO Center= 1.0D-16, -1.5D-16, 5.2D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.073078 1 As pz 8 0.428557 1 As pz - + 11 0.922077 1 As pz 9 0.498178 1 As px + 8 0.368252 1 As pz 10 -0.273673 1 As py + 6 0.198958 1 As px + Vector 9 Occ=1.000000D+00 E=-4.872530D+00 - MO Center= 1.6D-16, 1.1D-16, -8.5D-17, r^2= 1.3D-01 + MO Center= -4.5D-17, -2.9D-17, 5.6D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.072129 1 As px 6 0.428178 1 As px - + 10 1.004338 1 As py 7 0.401104 1 As py + 11 0.377884 1 As pz 8 0.150916 1 As pz + Vector 10 Occ=1.000000D+00 E=-1.529001D+00 - MO Center= -1.9D-17, 7.3D-17, 1.6D-17, r^2= 1.7D-01 + MO Center= 1.0D-19, 5.2D-17, -2.5D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.638997 1 As dyz 20 -0.481966 1 As dxz - + 23 0.917210 1 As dzz 21 -0.776092 1 As dyy + Vector 11 Occ=1.000000D+00 E=-1.529001D+00 - MO Center= -4.2D-17, -1.5D-17, 2.3D-17, r^2= 1.7D-01 + MO Center= 5.1D-17, -3.7D-17, -1.5D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.864448 1 As dxx 20 -0.706944 1 As dxz - 21 -0.605657 1 As dyy 22 -0.270809 1 As dyz - 23 -0.258791 1 As dzz - + 19 1.312208 1 As dxy 22 -0.873754 1 As dyz + 18 -0.387421 1 As dxx 21 0.194597 1 As dyy + 23 0.192824 1 As dzz + Vector 12 Occ=1.000000D+00 E=-1.529001D+00 - MO Center= -3.7D-18, 4.5D-17, -1.2D-16, r^2= 1.7D-01 + MO Center= -1.1D-16, -1.1D-16, -6.3D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.481124 1 As dxz 18 0.437328 1 As dxx - 22 0.406530 1 As dyz 21 -0.249880 1 As dyy - 23 -0.187448 1 As dzz - + 18 0.896428 1 As dxx 19 0.593184 1 As dxy + 21 -0.580456 1 As dyy 23 -0.315972 1 As dzz + 22 -0.307187 1 As dyz + Vector 13 Occ=1.000000D+00 E=-1.529001D+00 - MO Center= 1.2D-16, 1.4D-16, -5.7D-18, r^2= 1.7D-01 + MO Center= -2.1D-16, 4.8D-17, -4.7D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.708724 1 As dxy - + 22 1.382901 1 As dyz 19 0.888281 1 As dxy + 20 -0.484686 1 As dxz + Vector 14 Occ=1.000000D+00 E=-1.529001D+00 - MO Center= 8.4D-18, -3.3D-17, 9.6D-17, r^2= 1.7D-01 + MO Center= -4.5D-17, -3.7D-18, 2.6D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.936052 1 As dzz 21 -0.740644 1 As dyy - 18 -0.195407 1 As dxx - + 20 1.640162 1 As dxz 22 0.405060 1 As dyz + 19 0.259648 1 As dxy + Vector 15 Occ=1.000000D+00 E=-5.233445D-01 - MO Center= 2.4D-16, 5.0D-16, -2.7D-16, r^2= 1.3D+00 + MO Center= -5.7D-16, -1.5D-15, -2.2D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647559 1 As s 5 0.443042 1 As s 3 -0.418167 1 As s - + Vector 16 Occ=1.000000D+00 E=-1.992961D-01 - MO Center= -3.4D-16, -4.4D-16, 5.0D-16, r^2= 2.1D+00 + MO Center= -1.9D-16, -9.1D-16, 1.4D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.574033 1 As pz 13 -0.503493 1 As py - 12 -0.252054 1 As px 17 -0.233662 1 As pz - 11 -0.229364 1 As pz 16 0.204948 1 As py - 10 0.201178 1 As py - + 14 0.799265 1 As pz 17 -0.325344 1 As pz + 11 -0.319359 1 As pz + Vector 17 Occ=1.000000D+00 E=-1.992961D-01 - MO Center= 5.1D-16, -3.1D-16, -5.6D-17, r^2= 2.1D+00 + MO Center= 1.2D-15, -1.9D-16, -3.1D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.620740 1 As px 13 -0.487131 1 As py - 15 -0.252674 1 As px 9 -0.248027 1 As px - 16 0.198288 1 As py 10 0.194641 1 As py - 14 -0.154707 1 As pz - + 12 0.682397 1 As px 13 0.419364 1 As py + 15 -0.277772 1 As px 9 -0.272663 1 As px + 16 -0.170704 1 As py 10 -0.167564 1 As py + Vector 18 Occ=1.000000D+00 E=-1.992961D-01 - MO Center= 6.5D-17, -9.2D-17, -3.5D-16, r^2= 2.1D+00 + MO Center= -4.2D-16, 7.3D-16, -3.4D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.541389 1 As pz 12 0.444635 1 As px - 13 0.394649 1 As py 17 -0.220374 1 As pz - 11 -0.216320 1 As pz 15 -0.180990 1 As px - 9 -0.177661 1 As px 16 -0.160643 1 As py - 10 -0.157688 1 As py - + 13 0.681204 1 As py 12 -0.424032 1 As px + 16 -0.277286 1 As py 10 -0.272186 1 As py + 15 0.172604 1 As px 9 0.169429 1 As px + Vector 19 Occ=0.000000D+00 E= 1.591261D-01 - MO Center= -3.4D-13, -2.5D-13, -3.6D-14, r^2= 4.1D+00 + MO Center= -2.1D-13, -5.6D-13, -4.1D-13, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.087262 1 As s 4 -1.748007 1 As s 24 -0.573617 1 As dxx 27 -0.573617 1 As dyy 29 -0.573617 1 As dzz - + Vector 20 Occ=0.000000D+00 E= 1.606751D-01 - MO Center= -2.8D-16, -9.0D-16, 1.7D-14, r^2= 5.5D+00 + MO Center= 3.2D-13, 1.1D-13, 4.4D-13, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.275312 1 As pz 14 1.141222 1 As pz - 11 -0.316973 1 As pz - + 17 1.018347 1 As pz 14 0.911274 1 As pz + 15 0.728500 1 As px 12 0.651903 1 As px + 11 -0.253106 1 As pz 16 0.251965 1 As py + 13 0.225473 1 As py 9 -0.181066 1 As px + Vector 21 Occ=0.000000D+00 E= 1.606751D-01 - MO Center= 3.3D-14, 2.8D-13, 1.5D-14, r^2= 5.5D+00 + MO Center= -2.4D-13, 2.0D-13, 1.2D-13, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.266896 1 As py 13 1.133690 1 As py - 10 -0.314882 1 As py - + 15 0.911677 1 As px 12 0.815820 1 As px + 16 -0.765432 1 As py 13 -0.684952 1 As py + 17 -0.462804 1 As pz 14 -0.414143 1 As pz + 9 -0.226594 1 As px 10 0.190245 1 As py + Vector 22 Occ=0.000000D+00 E= 1.606751D-01 - MO Center= 3.1D-13, -3.6D-14, 3.4D-15, r^2= 5.5D+00 + MO Center= 1.3D-13, 2.5D-13, -1.5D-13, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.268533 1 As px 12 1.135155 1 As px - 9 -0.315288 1 As px - + 16 0.990887 1 As py 13 0.886702 1 As py + 17 -0.616451 1 As pz 14 -0.551635 1 As pz + 15 0.519000 1 As px 12 0.464431 1 As px + 10 -0.246281 1 As py 11 0.153216 1 As pz + Vector 23 Occ=0.000000D+00 E= 3.519642D-01 - MO Center= 2.4D-17, 2.4D-16, 2.4D-16, r^2= 1.8D+00 + MO Center= 1.3D-16, 1.0D-15, 9.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.605277 1 As dyz 26 0.509032 1 As dxz - 22 -0.401232 1 As dyz 24 -0.270082 1 As dxx - 27 0.223631 1 As dyy 25 -0.200544 1 As dxy - + 29 -0.906187 1 As dzz 27 0.854599 1 As dyy + 23 0.226498 1 As dzz 21 -0.213604 1 As dyy + Vector 24 Occ=0.000000D+00 E= 3.519642D-01 - MO Center= -3.1D-16, 2.4D-16, -5.0D-17, r^2= 1.8D+00 + MO Center= -1.8D-16, 4.1D-16, 3.6D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.747342 1 As dxy 19 -0.436741 1 As dxy - 28 0.246808 1 As dyz - + 24 1.010152 1 As dxx 27 -0.540212 1 As dyy + 29 -0.469941 1 As dzz 18 -0.252483 1 As dxx + 26 0.236425 1 As dxz + Vector 25 Occ=0.000000D+00 E= 3.519642D-01 - MO Center= -1.8D-16, 4.2D-17, 2.6D-17, r^2= 1.8D+00 + MO Center= 2.1D-16, 1.2D-16, 5.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.475312 1 As dxz 24 0.516076 1 As dxx - 29 -0.409974 1 As dzz 20 -0.368748 1 As dxz - 28 -0.241903 1 As dyz - + 26 1.678765 1 As dxz 28 0.469622 1 As dyz + 20 -0.419601 1 As dxz 25 0.155278 1 As dxy + Vector 26 Occ=0.000000D+00 E= 3.519642D-01 - MO Center= -3.5D-16, 5.0D-17, 1.6D-16, r^2= 1.8D+00 + MO Center= 8.2D-17, 5.4D-16, -4.2D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.830892 1 As dxz 24 -0.745732 1 As dxx - 29 0.704485 1 As dzz 28 -0.544567 1 As dyz - 20 -0.207678 1 As dxz 18 0.186393 1 As dxx - 23 -0.176083 1 As dzz 25 0.176928 1 As dxy - + 25 1.687932 1 As dxy 28 0.442230 1 As dyz + 19 -0.421892 1 As dxy 26 -0.262972 1 As dxz + Vector 27 Occ=0.000000D+00 E= 3.519642D-01 - MO Center= 3.0D-17, 7.7D-17, 4.4D-17, r^2= 1.8D+00 + MO Center= -2.9D-16, 5.3D-16, 6.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.989536 1 As dyy 29 -0.610529 1 As dzz - 24 -0.379007 1 As dxx 28 -0.365475 1 As dyz - 21 -0.247331 1 As dyy 23 0.152599 1 As dzz - + 28 1.646202 1 As dyz 25 -0.497778 1 As dxy + 22 -0.411462 1 As dyz 26 -0.408014 1 As dxz + Vector 28 Occ=0.000000D+00 E= 1.128940D+00 - MO Center= 3.8D-16, 5.6D-16, 2.0D-16, r^2= 2.6D+00 + MO Center= -1.5D-16, 2.8D-16, -2.8D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.454292 1 As s 24 -1.823865 1 As dxx 27 -1.823865 1 As dyy 29 -1.823865 1 As dzz 4 0.760667 1 As s 3 -0.624110 1 As s 2 0.180043 1 As s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 5 Occ=1.000000D+00 E=-4.770210D+01 - MO Center= -2.2D-17, 7.8D-18, 9.3D-18, r^2= 1.1D-02 + MO Center= 4.6D-17, -1.6D-18, -2.2D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.705344 1 As py 6 -0.584381 1 As px - 8 0.383892 1 As pz - + 6 0.927461 1 As px 8 -0.253836 1 As pz + 7 0.248531 1 As py + Vector 6 Occ=1.000000D+00 E=-6.759726D+00 - MO Center= -1.1D-16, 6.1D-17, -2.6D-16, r^2= 1.2D-01 + MO Center= 1.1D-17, -1.2D-16, -1.8D-16, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.125525 1 As s 2 -0.488691 1 As s - + Vector 7 Occ=1.000000D+00 E=-4.865325D+00 - MO Center= 1.2D-16, -2.0D-17, 1.1D-16, r^2= 1.3D-01 + MO Center= -6.1D-17, 1.7D-17, 4.3D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.988455 1 As py 7 0.394705 1 As py - 9 0.369838 1 As px 11 -0.247051 1 As pz - + 9 0.970985 1 As px 11 0.480225 1 As pz + 6 0.387728 1 As px 8 0.191761 1 As pz + Vector 8 Occ=1.000000D+00 E=-4.865325D+00 - MO Center= 2.9D-17, 1.0D-16, 2.8D-16, r^2= 1.3D-01 + MO Center= -1.7D-17, -4.5D-17, -1.6D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.017561 1 As pz 8 0.406327 1 As pz - 10 0.323863 1 As py 9 -0.185849 1 As px - + 10 1.079161 1 As py 7 0.430925 1 As py + Vector 9 Occ=1.000000D+00 E=-4.865325D+00 - MO Center= -1.1D-16, -5.5D-17, 7.5D-17, r^2= 1.3D-01 + MO Center= 1.3D-17, 8.4D-19, 8.0D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.001768 1 As px 6 0.400020 1 As px - 10 -0.304840 1 As py 11 0.279987 1 As pz - + 11 0.966455 1 As pz 9 -0.481647 1 As px + 8 0.385919 1 As pz 6 -0.192328 1 As px + Vector 10 Occ=1.000000D+00 E=-1.517223D+00 - MO Center= -7.9D-17, 1.3D-17, 9.3D-17, r^2= 1.6D-01 + MO Center= 2.1D-17, 2.0D-17, -4.9D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.703020 1 As dxz - + 23 0.932346 1 As dzz 21 -0.745736 1 As dyy + 18 -0.186610 1 As dxx + Vector 11 Occ=1.000000D+00 E=-1.517223D+00 - MO Center= 9.8D-18, -1.8D-17, -4.4D-17, r^2= 1.6D-01 + MO Center= 1.8D-17, 3.2D-17, 1.9D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.704022 1 As dyz - + 19 1.587883 1 As dxy 22 0.558417 1 As dyz + 20 0.327672 1 As dxz + Vector 12 Occ=1.000000D+00 E=-1.517223D+00 - MO Center= 2.2D-16, -1.4D-17, -8.8D-17, r^2= 1.6D-01 + MO Center= -2.1D-16, 5.1D-17, -2.9D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.982908 1 As dxx 21 -0.558635 1 As dyy - 23 -0.424273 1 As dzz - + 20 1.627131 1 As dxz 19 -0.439854 1 As dxy + 22 0.295290 1 As dyz + Vector 13 Occ=1.000000D+00 E=-1.517223D+00 - MO Center= 4.3D-18, -1.2D-16, -4.5D-17, r^2= 1.6D-01 + MO Center= 3.8D-17, 3.5D-17, 2.3D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.893690 1 As dzz 21 0.817418 1 As dyy - + 18 0.963971 1 As dxx 21 -0.651074 1 As dyy + 23 -0.312897 1 As dzz 22 0.203034 1 As dyz + Vector 14 Occ=1.000000D+00 E=-1.517223D+00 - MO Center= -1.8D-16, 3.8D-16, -5.2D-17, r^2= 1.6D-01 + MO Center= 9.4D-18, -2.6D-17, 4.8D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.704017 1 As dxy - + 22 1.580278 1 As dyz 19 -0.467763 1 As dxy + 20 -0.432392 1 As dxz + Vector 15 Occ=1.000000D+00 E=-4.222380D-01 - MO Center= 9.8D-17, -2.8D-16, -7.9D-16, r^2= 1.3D+00 + MO Center= -7.0D-16, -1.4D-15, -1.6D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.651123 1 As s 5 0.532810 1 As s 3 -0.443373 1 As s - + Vector 16 Occ=0.000000D+00 E=-9.866020D-02 - MO Center= 1.1D-15, 4.0D-16, -3.4D-16, r^2= 2.4D+00 + MO Center= 5.0D-16, -4.9D-16, 1.4D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.649368 1 As py 16 -0.364470 1 As py - 12 -0.325962 1 As px 10 -0.266255 1 As py - 15 0.182952 1 As px - + 14 0.547535 1 As pz 12 0.474280 1 As px + 17 -0.307315 1 As pz 15 -0.266199 1 As px + 11 -0.224502 1 As pz 9 -0.194465 1 As px + Vector 17 Occ=0.000000D+00 E=-9.866020D-02 - MO Center= -2.0D-16, -3.3D-16, 1.2D-15, r^2= 2.4D+00 + MO Center= -1.1D-16, -1.8D-16, -4.8D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.703047 1 As pz 17 -0.394599 1 As pz - 11 -0.288265 1 As pz - + 13 0.556997 1 As py 12 0.391996 1 As px + 16 -0.312626 1 As py 14 -0.259027 1 As pz + 10 -0.228381 1 As py 15 -0.220015 1 As px + 9 -0.160727 1 As px + Vector 18 Occ=0.000000D+00 E=-9.866020D-02 - MO Center= 3.7D-16, -6.5D-16, -3.7D-16, r^2= 2.4D+00 + MO Center= 9.4D-16, -1.8D-15, -1.6D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.636433 1 As px 15 -0.357210 1 As px - 13 0.303810 1 As py 9 -0.260952 1 As px - 14 0.183450 1 As pz 16 -0.170519 1 As py - + 13 0.463131 1 As py 14 0.405107 1 As pz + 12 -0.390384 1 As px 16 -0.259941 1 As py + 17 -0.227374 1 As pz 15 0.219111 1 As px + 10 -0.189894 1 As py 11 -0.166103 1 As pz + 9 0.160066 1 As px + Vector 19 Occ=0.000000D+00 E= 2.142515D-01 - MO Center= -8.3D-14, -1.3D-13, 9.7D-15, r^2= 4.1D+00 + MO Center= -4.8D-14, 8.2D-14, -2.4D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.149510 1 As s 4 -1.731216 1 As s 24 -0.608864 1 As dxx 27 -0.608864 1 As dyy 29 -0.608864 1 As dzz - + Vector 20 Occ=0.000000D+00 E= 2.164117D-01 - MO Center= 3.0D-15, 4.7D-15, -3.5D-14, r^2= 5.2D+00 + MO Center= 3.5D-14, 1.6D-15, -8.4D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.237434 1 As pz 14 1.177172 1 As pz - 11 -0.332113 1 As pz 16 -0.168747 1 As py - 13 -0.160530 1 As py - + 15 1.217072 1 As px 12 1.157803 1 As px + 9 -0.326648 1 As px 17 -0.294276 1 As pz + 14 -0.279945 1 As pz + Vector 21 Occ=0.000000D+00 E= 2.164117D-01 - MO Center= 3.9D-14, 1.4D-13, 2.2D-14, r^2= 5.2D+00 + MO Center= 1.3D-14, -1.3D-14, 5.1D-14, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.193724 1 As py 13 1.135591 1 As py - 15 0.330919 1 As px 10 -0.320381 1 As py - 12 0.314804 1 As px 17 0.191288 1 As pz - 14 0.181972 1 As pz - + 17 1.180830 1 As pz 14 1.123325 1 As pz + 11 -0.316921 1 As pz 15 0.299262 1 As px + 16 -0.295229 1 As py 12 0.284689 1 As px + 13 -0.280852 1 As py + Vector 22 Occ=0.000000D+00 E= 2.164117D-01 - MO Center= 4.1D-14, -1.2D-14, 1.9D-15, r^2= 5.2D+00 + MO Center= -8.8D-16, -6.9D-14, -1.7D-14, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.204247 1 As px 12 1.145602 1 As px - 16 -0.342962 1 As py 13 -0.326260 1 As py - 9 -0.323206 1 As px - + 16 1.216842 1 As py 13 1.157583 1 As py + 10 -0.326586 1 As py 17 0.300199 1 As pz + 14 0.285580 1 As pz + Vector 23 Occ=0.000000D+00 E= 4.696528D-01 - MO Center= -7.3D-17, -7.3D-17, 2.9D-16, r^2= 1.8D+00 + MO Center= 3.2D-16, 7.8D-16, 1.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.422269 1 As dyz 27 -0.533900 1 As dyy - 29 0.489315 1 As dzz 22 -0.344439 1 As dyz - 26 -0.186586 1 As dxz - + 24 0.883809 1 As dxx 27 -0.865203 1 As dyy + 18 -0.214037 1 As dxx 28 -0.211815 1 As dyz + 21 0.209531 1 As dyy + Vector 24 Occ=0.000000D+00 E= 4.696528D-01 - MO Center= -2.1D-16, -2.1D-16, 1.8D-16, r^2= 1.8D+00 + MO Center= 2.0D-17, 1.3D-16, 5.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.972365 1 As dyz 26 0.841723 1 As dxz - 27 0.609580 1 As dyy 29 -0.523652 1 As dzz - 25 0.410056 1 As dxy 22 -0.235483 1 As dyz - 20 -0.203845 1 As dxz - + 29 1.000738 1 As dzz 24 -0.506810 1 As dxx + 27 -0.493928 1 As dyy 25 -0.248710 1 As dxy + 23 -0.242355 1 As dzz 28 -0.195976 1 As dyz + 26 0.153772 1 As dxz + Vector 25 Occ=0.000000D+00 E= 4.696528D-01 - MO Center= 1.2D-16, 5.0D-16, 6.6D-16, r^2= 1.8D+00 + MO Center= 5.9D-17, 4.2D-16, 1.9D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.207660 1 As dxz 25 0.864849 1 As dxy - 27 -0.490463 1 As dyy 28 -0.384330 1 As dyz - 29 0.360045 1 As dzz 20 -0.292466 1 As dxz - 19 -0.209446 1 As dxy - + 25 1.435438 1 As dxy 28 0.899870 1 As dyz + 19 -0.347629 1 As dxy 26 -0.327266 1 As dxz + 22 -0.217927 1 As dyz 29 0.195241 1 As dzz + 27 -0.193534 1 As dyy + Vector 26 Occ=0.000000D+00 E= 4.696528D-01 - MO Center= 8.1D-17, -2.1D-16, 1.2D-16, r^2= 1.8D+00 + MO Center= 1.6D-16, 1.4D-16, 4.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.480534 1 As dxy 26 -0.958480 1 As dxz - 19 -0.358550 1 As dxy 20 0.232121 1 As dxz - + 26 1.239404 1 As dxz 28 1.178010 1 As dyz + 25 -0.449765 1 As dxy 20 -0.300154 1 As dxz + 22 -0.285286 1 As dyz + Vector 27 Occ=0.000000D+00 E= 4.696528D-01 - MO Center= -1.1D-15, -1.5D-17, 8.1D-17, r^2= 1.8D+00 + MO Center= -3.3D-16, 6.6D-17, 2.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.008093 1 As dxx 29 -0.630688 1 As dzz - 27 -0.377405 1 As dyy 18 -0.244136 1 As dxx - 23 0.152737 1 As dzz - + 26 1.200761 1 As dxz 28 -0.920739 1 As dyz + 25 0.894497 1 As dxy 20 -0.290795 1 As dxz + 22 0.222981 1 As dyz 19 -0.216626 1 As dxy + Vector 28 Occ=0.000000D+00 E= 1.201165D+00 - MO Center= 6.2D-17, -1.1D-16, -1.3D-16, r^2= 2.5D+00 + MO Center= -2.0D-17, -1.4D-16, -2.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.387648 1 As s 24 -1.813052 1 As dxx 27 -1.813052 1 As dyy 29 -1.813052 1 As dzz - 4 0.777491 1 As s 3 -0.611713 1 As s + 4 0.777491 1 As s 3 -0.611714 1 As s 2 0.179130 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 8 9 11 - overlap 1.000 1.000 0.751 0.756 0.747 1.000 0.943 0.922 0.902 0.923 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 10 14 13 15 17 16 18 19 20 - overlap 0.921 0.868 0.985 0.991 1.000 0.859 0.898 0.855 1.000 0.992 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 24 26 25 27 23 28 29 - overlap 0.981 0.984 0.696 0.841 0.579 0.814 0.708 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7508 (Exact = 3.7500) - - - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 4.0s wall: 4.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.50 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 BNL Exchange (R Baer, D Neuhauser, E Livshits, Phys.Chem.Chem.Phys. 9, 2932 (2007) doi:10.1039/B617919C) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.50 - Short-Range HF : F - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 33.9 - Time prior to 1st pass: 33.9 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12799363 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2229.5521778335 -2.23D+03 1.27D-02 3.19D-01 34.6 - 5.98D-03 3.03D-01 - d= 0,ls=0.0,diis 2 -2229.5780164165 -2.58D-02 2.05D-03 8.24D-04 35.3 - 1.40D-03 2.02D-04 - d= 0,ls=0.0,diis 3 -2229.5785596056 -5.43D-04 6.58D-04 5.10D-05 36.0 - 7.02D-04 1.90D-05 - d= 0,ls=0.0,diis 4 -2229.5786101461 -5.05D-05 9.69D-05 7.52D-07 36.8 - 1.45D-04 1.41D-06 - d= 0,ls=0.0,diis 5 -2229.5786117846 -1.64D-06 1.90D-05 4.58D-08 37.5 - 4.38D-05 1.51D-07 - d= 0,ls=0.0,diis 6 -2229.5786118903 -1.06D-07 4.54D-06 1.90D-09 38.2 - 6.30D-06 1.61D-09 - - - Total DFT energy = -2229.578611890310 - One electron energy = -3110.254145223974 - Coulomb energy = 957.694658118219 - Exchange-Corr. energy = -77.019124784554 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000010465 - - Total iterative time = 4.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.785166D+01 - MO Center= -1.1D-17, 1.6D-17, -4.9D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.775863 1 As px 7 -0.594312 1 As py - 8 0.173933 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.996618D+00 - MO Center= 6.4D-17, 1.1D-16, 2.0D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.128923 1 As s 2 -0.488241 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.117272D+00 - MO Center= -6.6D-17, -1.4D-16, 1.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.056812 1 As pz 8 0.423195 1 As pz - 10 0.227324 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.117272D+00 - MO Center= -2.8D-16, -1.8D-16, 5.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.054506 1 As py 7 0.422271 1 As py - 11 -0.223784 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.117272D+00 - MO Center= -7.9D-17, 2.1D-16, 1.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.077374 1 As px 6 0.431429 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.770286D+00 - MO Center= 1.9D-18, 9.1D-18, 2.1D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.875431 1 As dyy 23 -0.835808 1 As dzz - - Vector 11 Occ=1.000000D+00 E=-1.770286D+00 - MO Center= -6.7D-18, 4.7D-17, -9.6D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.987984 1 As dxx 23 -0.528306 1 As dzz - 21 -0.459678 1 As dyy - - Vector 12 Occ=1.000000D+00 E=-1.770286D+00 - MO Center= 3.1D-17, 5.8D-17, -1.5D-16, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.488548 1 As dyz 20 0.810506 1 As dxz - 19 0.245669 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.770286D+00 - MO Center= 5.7D-17, 1.5D-17, 3.6D-16, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.476002 1 As dxz 22 -0.840097 1 As dyz - 19 0.220691 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.770286D+00 - MO Center= 1.9D-16, -3.3D-16, 4.9D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.680473 1 As dxy 20 -0.312326 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-7.575557D-01 - MO Center= 4.3D-16, 5.3D-16, 3.3D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.589879 1 As s 5 0.500542 1 As s - 3 -0.422383 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.514028D-01 - MO Center= -1.6D-16, -6.5D-17, 1.6D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.809272 1 As pz 11 -0.323639 1 As pz - 17 -0.292840 1 As pz 12 -0.173386 1 As px - - Vector 17 Occ=1.000000D+00 E=-3.514028D-01 - MO Center= -8.0D-16, 8.2D-16, 1.5D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.615782 1 As px 13 0.531785 1 As py - 9 -0.246260 1 As px 15 -0.222824 1 As px - 10 -0.212669 1 As py 16 -0.192430 1 As py - 14 0.156032 1 As pz - - Vector 18 Occ=1.000000D+00 E=-3.514028D-01 - MO Center= 1.1D-16, 1.3D-15, -3.8D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.634183 1 As py 12 -0.526383 1 As px - 10 -0.253619 1 As py 16 -0.229483 1 As py - 9 0.210508 1 As px 15 0.190475 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.779402D-01 - MO Center= 2.6D-16, -7.5D-17, 7.2D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.283059 1 As pz 14 1.124589 1 As pz - 11 -0.312247 1 As pz - - Vector 20 Occ=0.000000D+00 E= 2.779402D-01 - MO Center= 6.7D-14, -2.3D-15, -2.5D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.282383 1 As px 12 1.123996 1 As px - 9 -0.312082 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.779402D-01 - MO Center= 9.7D-16, 2.7D-14, 3.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.283119 1 As py 13 1.124641 1 As py - 10 -0.312261 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.829294D-01 - MO Center= -6.7D-14, -2.6D-14, -7.2D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.166847 1 As s 4 -1.740032 1 As s - 24 -0.623920 1 As dxx 27 -0.623920 1 As dyy - 29 -0.623920 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 5.079150D-01 - MO Center= 5.4D-17, -6.0D-16, -7.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.939636 1 As dzz 27 -0.815098 1 As dyy - 23 -0.237544 1 As dzz 21 0.206060 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 5.079150D-01 - MO Center= -7.2D-16, -8.2D-16, 2.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.013097 1 As dxx 27 -0.614401 1 As dyy - 29 -0.398695 1 As dzz 18 -0.256115 1 As dxx - 21 0.155323 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 5.079150D-01 - MO Center= 6.0D-17, 6.0D-17, 1.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.375255 1 As dyz 25 0.889302 1 As dxy - 26 -0.665914 1 As dxz 22 -0.347670 1 As dyz - 19 -0.224819 1 As dxy 20 0.168346 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 5.079150D-01 - MO Center= 3.2D-16, 1.6D-16, -2.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.414721 1 As dxy 28 -1.032196 1 As dyz - 19 -0.357647 1 As dxy 22 0.260943 1 As dyz - 26 -0.242401 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 5.079150D-01 - MO Center= -8.8D-17, -8.4D-17, -8.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.619699 1 As dxz 25 0.577347 1 As dxy - 20 -0.409466 1 As dxz 28 0.410938 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.322856D+00 - MO Center= -1.5D-16, 5.4D-17, -1.6D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.378993 1 As s 24 -1.810510 1 As dxx - 27 -1.810510 1 As dyy 29 -1.810510 1 As dzz - 4 0.818240 1 As s 3 -0.612705 1 As s - 2 0.188510 1 As s 18 -0.152640 1 As dxx - 21 -0.152640 1 As dyy 23 -0.152640 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.784741D+01 - MO Center= -1.4D-16, 4.0D-17, -9.3D-16, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.981614 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.989949D+00 - MO Center= 1.3D-16, 1.9D-16, 2.4D-14, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.129848 1 As s 2 -0.488561 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.109346D+00 - MO Center= -1.1D-15, -5.1D-16, -6.6D-15, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.079039 1 As pz 8 0.432051 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.109346D+00 - MO Center= 1.1D-16, -1.9D-16, 9.3D-15, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.775948 1 As px 10 -0.753717 1 As py - 6 0.310693 1 As px 7 -0.301791 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.109346D+00 - MO Center= 5.8D-16, 6.7D-16, 9.5D-15, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.775676 1 As py 9 0.750642 1 As px - 7 0.310584 1 As py 6 0.300560 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.756840D+00 - MO Center= -2.5D-17, -1.6D-16, 2.9D-15, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.954778 1 As dyy 23 -0.709099 1 As dzz - 18 -0.245679 1 As dxx - - Vector 11 Occ=1.000000D+00 E=-1.756840D+00 - MO Center= -1.3D-16, 3.9D-17, 2.8D-15, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.960640 1 As dxx 23 -0.693084 1 As dzz - 21 -0.267556 1 As dyy - - Vector 12 Occ=1.000000D+00 E=-1.756840D+00 - MO Center= -1.9D-16, 2.3D-17, 4.1D-15, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.701727 1 As dyz 20 0.217309 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.756840D+00 - MO Center= 2.3D-16, -9.7D-16, 3.7D-15, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.644942 1 As dxz 19 -0.436479 1 As dxy - 22 -0.230676 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-1.756840D+00 - MO Center= 3.0D-17, 8.2D-16, 2.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.659092 1 As dxy 20 0.443286 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-5.711052D-01 - MO Center= -5.8D-18, 5.8D-17, 1.4D-12, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.643870 1 As s 5 0.513214 1 As s - 3 -0.447789 1 As s - - Vector 16 Occ=0.000000D+00 E= 2.889061D-02 - MO Center= 2.3D-16, 4.6D-17, 2.1D-11, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.571589 1 As pz 14 0.564146 1 As pz - 11 -0.254573 1 As pz - - Vector 17 Occ=0.000000D+00 E= 2.889061D-02 - MO Center= -4.3D-16, 1.2D-15, -7.2D-13, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -0.534210 1 As py 13 0.527254 1 As py - 10 -0.237925 1 As py 15 -0.203307 1 As px - 12 0.200660 1 As px - - Vector 18 Occ=0.000000D+00 E= 2.889061D-02 - MO Center= -1.1D-15, -4.7D-16, -7.2D-13, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.534210 1 As px 12 0.527254 1 As px - 9 -0.237925 1 As px 16 0.203307 1 As py - 13 -0.200660 1 As py - - Vector 19 Occ=0.000000D+00 E= 3.305836D-01 - MO Center= 1.2D-14, 6.3D-15, 3.1D-09, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.240127 1 As s 4 -1.707960 1 As s - 24 -0.658066 1 As dxx 27 -0.658066 1 As dyy - 29 -0.658066 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.383449D-01 - MO Center= -1.2D-14, 1.2D-14, -3.1D-09, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.278480 1 As pz 17 1.188127 1 As pz - 11 -0.376097 1 As pz - - Vector 21 Occ=0.000000D+00 E= 3.383449D-01 - MO Center= -2.3D-15, -3.0D-16, 7.3D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.267419 1 As px 15 1.177848 1 As px - 9 -0.372843 1 As px 13 0.167808 1 As py - 16 0.155949 1 As py - - Vector 22 Occ=0.000000D+00 E= 3.383449D-01 - MO Center= 2.5D-15, -1.8D-14, 7.2D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.267419 1 As py 16 1.177848 1 As py - 10 -0.372843 1 As py 12 -0.167808 1 As px - 15 -0.155949 1 As px - - Vector 23 Occ=0.000000D+00 E= 6.373653D-01 - MO Center= -4.8D-16, -3.2D-16, 8.9D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.018695 1 As dzz 27 -0.571240 1 As dyy - 24 -0.447455 1 As dxx 23 -0.246541 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 6.373653D-01 - MO Center= 1.5D-15, -1.8D-15, 4.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.917950 1 As dxx 27 -0.846482 1 As dyy - 18 -0.222159 1 As dxx 21 0.204863 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 6.373653D-01 - MO Center= -5.6D-14, -8.6D-14, 1.5D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.749285 1 As dxy 19 -0.423356 1 As dxy - 26 -0.218837 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 6.373653D-01 - MO Center= 7.6D-14, 6.0D-14, 6.8D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.378442 1 As dyz 26 1.080160 1 As dxz - 22 -0.333606 1 As dyz 20 -0.261417 1 As dxz - 25 0.248385 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 6.373653D-01 - MO Center= -2.0D-14, 2.5D-14, 6.9D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.383441 1 As dxz 28 -1.098992 1 As dyz - 20 -0.334816 1 As dxz 22 0.265974 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.376673D+00 - MO Center= 5.9D-17, 1.3D-16, -1.3D-11, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.309532 1 As s 24 -1.799789 1 As dxx - 27 -1.799789 1 As dyy 29 -1.799789 1 As dzz - 4 0.835531 1 As s 3 -0.593138 1 As s - 2 0.187688 1 As s 18 -0.155266 1 As dxx - 21 -0.155266 1 As dyy 23 -0.155266 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 8 9 10 - overlap 1.000 1.000 0.872 0.835 0.885 1.000 0.983 0.732 0.747 0.978 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 20 21 - overlap 0.978 0.914 0.859 0.900 0.999 0.954 0.844 0.845 0.975 0.962 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 23 24 27 25 26 28 29 - overlap 0.963 1.000 0.946 0.946 0.754 0.856 0.786 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7518 (Exact = 3.7500) - - - Task times cpu: 4.5s wall: 4.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.19 - Beta : 0.46 - Gamma : 0.33 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-B88 Exchange (T Yanai, DP Tew, NC Handy, Chem.Phys.Lett. 393, 51 (2004) doi:10.1016/j.cplett.2004.06.011) - - Range-Separation Parameters - --------------------------- - Alpha : 0.19 - Beta : 0.46 - Gamma : 0.33 - Short-Range HF : F - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 38.4 - Time prior to 1st pass: 38.4 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12799363 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2233.6430263435 -2.23D+03 1.28D-02 6.85D-02 39.2 - 5.54D-03 5.52D-02 - d= 0,ls=0.0,diis 2 -2233.6603865830 -1.74D-02 1.20D-03 5.68D-04 39.9 - 1.97D-03 2.82D-04 - d= 0,ls=0.0,diis 3 -2233.6606621498 -2.76D-04 4.26D-04 3.66D-05 40.6 - 2.89D-04 4.16D-05 - d= 0,ls=0.0,diis 4 -2233.6606835280 -2.14D-05 7.73D-05 2.11D-06 41.4 - 1.70D-04 2.15D-06 - d= 0,ls=0.0,diis 5 -2233.6606853366 -1.81D-06 1.66D-05 1.50D-08 42.1 - 3.82D-05 6.48D-08 - d= 0,ls=0.0,diis 6 -2233.6606853979 -6.13D-08 1.67D-06 2.73D-10 42.9 - 1.71D-06 1.91D-10 - - - Total DFT energy = -2233.660685397898 - One electron energy = -3110.688054978913 - Coulomb energy = 958.162870845609 - Exchange-Corr. energy = -81.135501264595 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000011536 - - Total iterative time = 4.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.824767D+01 - MO Center= -2.7D-18, -1.8D-17, 1.4D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.802199 1 As pz 7 -0.528843 1 As py - 6 0.250707 1 As px - - Vector 6 Occ=1.000000D+00 E=-7.093186D+00 - MO Center= -9.4D-17, -5.3D-17, -5.2D-18, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.133385 1 As s 2 -0.487847 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.152798D+00 - MO Center= -1.1D-16, 4.5D-18, -2.2D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.934006 1 As pz 10 -0.445181 1 As py - 8 0.373341 1 As pz 9 0.320955 1 As px - 7 -0.177948 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.152798D+00 - MO Center= 6.1D-17, -2.2D-16, 2.8D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.976672 1 As py 7 0.390395 1 As py - 11 0.364094 1 As pz 9 0.295149 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.152798D+00 - MO Center= -6.9D-17, 1.9D-16, 1.6D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.991686 1 As px 11 -0.410650 1 As pz - 6 0.396397 1 As px 8 -0.164145 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.722129D+00 - MO Center= 1.0D-16, 1.3D-17, -6.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.695559 1 As dxz 19 -0.230808 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.722129D+00 - MO Center= 3.2D-18, -2.3D-17, 1.8D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.698359 1 As dyz 19 0.218075 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.722129D+00 - MO Center= 3.9D-16, -1.1D-16, -5.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.684965 1 As dxy 20 0.242383 1 As dxz - 22 -0.205364 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.722129D+00 - MO Center= 6.8D-17, 2.2D-16, 1.9D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -0.881437 1 As dyy 18 0.830483 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.722129D+00 - MO Center= 1.9D-17, 6.1D-17, -7.5D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.988551 1 As dzz 18 -0.538201 1 As dxx - 21 -0.450351 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-6.601002D-01 - MO Center= 4.6D-17, -3.2D-18, 3.4D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.610986 1 As s 5 0.476867 1 As s - 3 -0.414809 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.895668D-01 - MO Center= -2.4D-16, 2.4D-16, 3.9D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.787739 1 As pz 11 -0.313311 1 As pz - 17 -0.304096 1 As pz 13 -0.201241 1 As py - - Vector 17 Occ=1.000000D+00 E=-2.895668D-01 - MO Center= -6.3D-16, -5.2D-16, 3.5D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.569225 1 As px 13 0.553540 1 As py - 9 -0.226400 1 As px 10 -0.220162 1 As py - 15 -0.219742 1 As px 16 -0.213687 1 As py - 14 0.185102 1 As pz - - Vector 18 Occ=1.000000D+00 E=-2.895668D-01 - MO Center= 3.9D-17, -1.2D-16, -1.3D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.580529 1 As px 13 -0.563722 1 As py - 9 -0.230896 1 As px 10 0.224211 1 As py - 15 -0.224105 1 As px 16 0.217617 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.350268D-01 - MO Center= -5.2D-14, 1.3D-15, -1.6D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.136182 1 As s 4 -1.744870 1 As s - 24 -0.604387 1 As dxx 27 -0.604387 1 As dyy - 29 -0.604387 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.376077D-01 - MO Center= 5.3D-14, 1.8D-15, 2.1D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.278668 1 As px 12 1.133452 1 As px - 9 -0.313544 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.376077D-01 - MO Center= -3.9D-16, 5.3D-15, 9.1D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.114115 1 As pz 14 0.987587 1 As pz - 16 0.627566 1 As py 13 0.556294 1 As py - 11 -0.273194 1 As pz 10 -0.153886 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.376077D-01 - MO Center= 1.5D-17, -7.7D-15, 4.4D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.115267 1 As py 13 0.988609 1 As py - 17 -0.628794 1 As pz 14 -0.557383 1 As pz - 10 -0.273476 1 As py 11 0.154187 1 As pz - - Vector 23 Occ=0.000000D+00 E= 4.465687D-01 - MO Center= -7.1D-17, -1.1D-16, -2.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.005618 1 As dxx 27 -0.655427 1 As dyy - 29 -0.350190 1 As dzz 18 -0.249561 1 As dxx - 21 0.162656 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 4.465687D-01 - MO Center= 4.2D-17, -1.6D-16, 6.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.959005 1 As dzz 27 -0.782776 1 As dyy - 23 -0.237994 1 As dzz 21 0.194259 1 As dyy - 24 -0.176229 1 As dxx - - Vector 25 Occ=0.000000D+00 E= 4.465687D-01 - MO Center= 1.8D-16, -1.4D-16, -2.7D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.763512 1 As dxy 19 -0.437646 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 4.465687D-01 - MO Center= -7.6D-17, -6.2D-17, 6.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.447715 1 As dxz 28 1.007085 1 As dyz - 20 -0.359275 1 As dxz 22 -0.249925 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 4.465687D-01 - MO Center= 7.1D-17, -1.0D-16, -4.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.452076 1 As dyz 26 -1.009120 1 As dxz - 22 -0.360358 1 As dyz 20 0.250431 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.253692D+00 - MO Center= 1.2D-16, -7.0D-17, 2.8D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.409075 1 As s 24 -1.816335 1 As dxx - 27 -1.816335 1 As dyy 29 -1.816335 1 As dzz - 4 0.798547 1 As s 3 -0.611468 1 As s - 2 0.184240 1 As s 18 -0.151892 1 As dxx - 21 -0.151892 1 As dyy 23 -0.151892 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.824273D+01 - MO Center= 1.8D-18, 1.1D-17, -1.4D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.825440 1 As pz 7 0.539146 1 As py - - Vector 6 Occ=1.000000D+00 E=-7.085304D+00 - MO Center= 2.1D-16, 2.4D-16, 2.4D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.133364 1 As s 2 -0.488102 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.142755D+00 - MO Center= 1.3D-16, -2.9D-16, -1.8D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.801207 1 As pz 9 0.608890 1 As px - 10 0.402561 1 As py 8 0.320235 1 As pz - 6 0.243368 1 As px 7 0.160900 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.142755D+00 - MO Center= -4.1D-17, -1.2D-16, 4.5D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.815351 1 As px 11 -0.697210 1 As pz - 6 0.325888 1 As px 8 -0.278668 1 As pz - 10 0.154388 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.142755D+00 - MO Center= 2.0D-17, 8.9D-17, -8.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.994407 1 As py 7 0.397455 1 As py - 9 -0.373082 1 As px 11 -0.216102 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.709617D+00 - MO Center= -1.9D-17, -1.4D-17, -7.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.693816 1 As dxz 19 0.272886 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.709617D+00 - MO Center= -1.2D-17, 8.0D-17, 1.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.711483 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.709617D+00 - MO Center= 2.4D-16, 2.5D-16, -8.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.672911 1 As dxy 20 -0.280183 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.709617D+00 - MO Center= -8.5D-18, -1.6D-16, 7.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.968169 1 As dyy 23 -0.626072 1 As dzz - 18 -0.342098 1 As dxx 19 -0.239569 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.709617D+00 - MO Center= -1.4D-16, 9.8D-18, 5.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.931163 1 As dxx 23 -0.759381 1 As dzz - 21 -0.171782 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-5.071725D-01 - MO Center= -8.5D-17, -1.4D-16, -1.5D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.642011 1 As s 5 0.512498 1 As s - 3 -0.438132 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.435454D-02 - MO Center= -1.2D-17, -2.1D-16, -3.1D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.519931 1 As py 16 -0.407589 1 As py - 14 0.354617 1 As pz 17 -0.277994 1 As pz - 10 -0.222510 1 As py 11 -0.151762 1 As pz - - Vector 17 Occ=0.000000D+00 E=-1.435454D-02 - MO Center= -6.7D-17, -6.2D-17, 9.5D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.629070 1 As px 15 -0.493146 1 As px - 9 -0.269218 1 As px - - Vector 18 Occ=0.000000D+00 E=-1.435454D-02 - MO Center= 8.3D-17, -2.8D-17, 1.8D-18, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.529093 1 As pz 17 -0.414771 1 As pz - 13 -0.356976 1 As py 16 0.279843 1 As py - 11 -0.226431 1 As pz 10 0.152772 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.963804D-01 - MO Center= -2.2D-13, 5.8D-13, 1.8D-13, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.195974 1 As s 4 -1.721324 1 As s - 24 -0.634230 1 As dxx 27 -0.634230 1 As dyy - 29 -0.634230 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.969560D-01 - MO Center= 3.1D-13, -4.6D-14, -1.8D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.058684 1 As px 15 1.038877 1 As px - 14 -0.631185 1 As pz 17 -0.619376 1 As pz - 9 -0.304566 1 As px 11 0.181581 1 As pz - 13 -0.160806 1 As py 16 -0.157797 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.969560D-01 - MO Center= 7.3D-14, -3.8D-13, 2.2D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.061892 1 As py 16 1.042025 1 As py - 14 -0.612995 1 As pz 17 -0.601526 1 As pz - 10 -0.305489 1 As py 12 -0.204173 1 As px - 15 -0.200353 1 As px 11 0.176348 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.969560D-01 - MO Center= -1.5D-13, -1.6D-13, -2.2D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.878013 1 As pz 17 0.861586 1 As pz - 13 0.625772 1 As py 12 0.618519 1 As px - 16 0.614064 1 As py 15 0.606947 1 As px - 11 -0.252590 1 As pz 10 -0.180024 1 As py - 9 -0.177938 1 As px - - Vector 23 Occ=0.000000D+00 E= 5.716716D-01 - MO Center= 4.0D-18, -8.5D-17, -2.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.910470 1 As dyy 29 -0.855978 1 As dzz - 21 -0.217519 1 As dyy 23 0.204500 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 5.716716D-01 - MO Center= 1.2D-16, -2.3D-16, 1.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.019859 1 As dxx 29 -0.557121 1 As dzz - 27 -0.462738 1 As dyy 18 -0.243653 1 As dxx - - Vector 25 Occ=0.000000D+00 E= 5.716716D-01 - MO Center= -5.4D-17, 2.2D-17, 1.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.635617 1 As dxz 28 0.631577 1 As dyz - 20 -0.390763 1 As dxz 25 -0.234762 1 As dxy - 22 -0.150889 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 5.716716D-01 - MO Center= -2.8D-17, 5.0D-18, -7.3D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.700119 1 As dxy 28 0.485426 1 As dyz - 19 -0.406173 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 5.716716D-01 - MO Center= -3.3D-16, 2.1D-16, 8.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.579467 1 As dyz 26 -0.671417 1 As dxz - 25 -0.428633 1 As dxy 22 -0.377348 1 As dyz - 20 0.160407 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.317291D+00 - MO Center= -5.6D-17, -1.4D-16, -9.9D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.350201 1 As s 24 -1.807089 1 As dxx - 27 -1.807089 1 As dyy 29 -1.807089 1 As dzz - 4 0.812711 1 As s 3 -0.597840 1 As s - 2 0.183442 1 As s 18 -0.152767 1 As dxx - 21 -0.152767 1 As dyy 23 -0.152767 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 7 8 10 - overlap 1.000 1.000 0.780 0.936 0.728 1.000 0.651 0.736 0.913 0.957 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 18 17 16 19 20 - overlap 0.978 0.927 0.792 0.797 1.000 0.926 0.801 0.743 1.000 0.817 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 21 24 23 26 25 27 28 29 - overlap 0.827 0.977 0.974 0.974 0.971 0.970 0.948 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7510 (Exact = 3.7500) - - - Task times cpu: 4.7s wall: 4.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.50 - Beta : 0.50 - Gamma : 0.30 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-LSD Exchange (T Yanai, DP Tew, NC Handy, Chem.Phys.Lett. 393, 51 (2004) doi:10.1016/j.cplett.2004.06.011) - - Range-Separation Parameters - --------------------------- - Alpha : 0.50 - Beta : 0.50 - Gamma : 0.30 - Short-Range HF : F - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 43.1 - Time prior to 1st pass: 43.1 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12799363 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2231.5093218817 -2.23D+03 1.09D-02 8.91D-02 43.8 - 3.53D-03 7.49D-02 - d= 0,ls=0.0,diis 2 -2231.5246191642 -1.53D-02 1.80D-03 9.35D-04 44.4 - 1.39D-03 1.78D-04 - d= 0,ls=0.0,diis 3 -2231.5251257498 -5.07D-04 5.81D-04 3.69D-05 45.1 - 5.92D-04 3.00D-05 - d= 0,ls=0.0,diis 4 -2231.5251731376 -4.74D-05 1.58D-04 2.69D-06 45.8 - 2.54D-04 4.07D-06 - d= 0,ls=0.0,diis 5 -2231.5251777325 -4.59D-06 2.98D-05 6.34D-08 46.5 - 5.97D-05 1.59D-07 - d= 0,ls=0.0,diis 6 -2231.5251779097 -1.77D-07 3.49D-06 1.22D-09 47.2 - 3.85D-06 8.39D-10 - - - Total DFT energy = -2231.525177909731 - One electron energy = -3110.992075842120 - Coulomb energy = 958.486118162792 - Exchange-Corr. energy = -79.019220230403 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000011163 - - Total iterative time = 4.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.900594D+01 - MO Center= 7.5D-19, 2.3D-17, -3.5D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.914360 1 As px 8 -0.368355 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.487652D+00 - MO Center= -1.0D-16, 9.2D-17, -9.2D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.146489 1 As s 2 -0.486910 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.476568D+00 - MO Center= -1.7D-16, -2.0D-17, -4.7D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.020025 1 As pz 8 0.408307 1 As pz - 9 0.261757 1 As px 10 0.255451 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.476568D+00 - MO Center= -2.0D-16, 2.4D-17, -6.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.862189 1 As py 9 0.550669 1 As px - 11 -0.357235 1 As pz 7 0.345127 1 As py - 6 0.220428 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.476568D+00 - MO Center= 9.6D-17, 2.0D-16, -1.7D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.895807 1 As px 10 -0.604647 1 As py - 6 0.358584 1 As px 7 -0.242035 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.913042D+00 - MO Center= 4.6D-17, -4.7D-17, 2.4D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 -1.195808 1 As dyz 20 1.180658 1 As dxz - 19 -0.346248 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.913042D+00 - MO Center= 4.6D-17, -8.9D-18, -8.2D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.243815 1 As dxz 22 1.132770 1 As dyz - 19 0.333342 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.913042D+00 - MO Center= 1.3D-16, -8.7D-17, -3.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.645557 1 As dxy 22 -0.481304 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.913042D+00 - MO Center= -2.1D-17, 1.4D-17, 3.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.935085 1 As dyy 23 -0.748039 1 As dzz - 18 -0.187045 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.913042D+00 - MO Center= 2.3D-17, 7.9D-18, 3.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.972324 1 As dxx 23 -0.648173 1 As dzz - 21 -0.324151 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-7.529318D-01 - MO Center= 4.3D-16, 8.0D-17, -3.8D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.594740 1 As s 5 0.475750 1 As s - 3 -0.411099 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.457197D-01 - MO Center= 1.5D-16, 3.7D-17, 3.4D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.683818 1 As pz 13 0.448999 1 As py - 11 -0.271055 1 As pz 17 -0.258231 1 As pz - 10 -0.177977 1 As py 16 -0.169556 1 As py - - Vector 17 Occ=1.000000D+00 E=-3.457197D-01 - MO Center= -2.6D-16, -2.1D-16, -2.2D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.685361 1 As py 14 -0.444570 1 As pz - 10 -0.271667 1 As py 16 -0.258814 1 As py - 11 0.176221 1 As pz 17 0.167884 1 As pz - - Vector 18 Occ=1.000000D+00 E=-3.457197D-01 - MO Center= -1.3D-16, 1.2D-16, -2.4D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.815139 1 As px 9 -0.323109 1 As px - 15 -0.307822 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.777530D-01 - MO Center= 2.3D-13, 2.2D-13, -4.7D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.179030 1 As s 4 -1.736564 1 As s - 24 -0.629178 1 As dxx 27 -0.629178 1 As dyy - 29 -0.629178 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.783561D-01 - MO Center= -1.6D-13, -3.6D-13, 3.7D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.880602 1 As pz 16 0.852482 1 As py - 14 -0.777579 1 As pz 13 0.752749 1 As py - 15 0.374594 1 As px 12 0.330769 1 As px - 11 0.214473 1 As pz 10 -0.207624 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.783561D-01 - MO Center= -4.0D-14, 1.4D-13, 1.1D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.955991 1 As py 13 0.844148 1 As py - 17 0.806286 1 As pz 14 0.711957 1 As pz - 15 -0.280165 1 As px 12 -0.247388 1 As px - 10 -0.232834 1 As py 11 -0.196373 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.783561D-01 - MO Center= -3.7D-14, 1.3D-15, -1.4D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.193186 1 As px 12 1.053594 1 As px - 17 0.465779 1 As pz 14 0.411286 1 As pz - 9 -0.290603 1 As px - - Vector 23 Occ=0.000000D+00 E= 5.025889D-01 - MO Center= -3.9D-17, -1.5D-16, -9.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.720578 1 As dyz 22 -0.420947 1 As dyz - 26 0.404972 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 5.025889D-01 - MO Center= 2.8D-16, 3.6D-16, 5.3D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.765322 1 As dxy 19 -0.431894 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 5.025889D-01 - MO Center= -1.2D-16, 3.3D-17, -1.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.720009 1 As dxz 20 -0.420808 1 As dxz - 28 -0.401758 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 5.025889D-01 - MO Center= -4.3D-16, -1.5D-17, 3.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.963787 1 As dzz 24 -0.773970 1 As dxx - 23 -0.235795 1 As dzz 18 0.189355 1 As dxx - 27 -0.189817 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 5.025889D-01 - MO Center= 1.3D-16, 4.8D-17, 4.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 1.003292 1 As dyy 24 -0.666030 1 As dxx - 29 -0.337262 1 As dzz 21 -0.245460 1 As dyy - 18 0.162947 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.343654D+00 - MO Center= 3.0D-17, -7.5D-17, 9.8D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.372164 1 As s 24 -1.809761 1 As dxx - 27 -1.809761 1 As dyy 29 -1.809761 1 As dzz - 4 0.829463 1 As s 3 -0.601743 1 As s - 2 0.187587 1 As s 18 -0.156949 1 As dxx - 21 -0.156949 1 As dyy 23 -0.156949 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.899905D+01 - MO Center= -1.2D-16, 3.5D-17, -9.0D-16, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.983229 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.476666D+00 - MO Center= -2.5D-19, 6.7D-17, 2.4D-14, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.146056 1 As s 2 -0.487177 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.461589D+00 - MO Center= 2.8D-15, 1.9D-15, 8.9D-15, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.882137 1 As px 10 0.589667 1 As py - 6 0.353118 1 As px 7 0.236043 1 As py - 11 -0.221637 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.461589D+00 - MO Center= -4.9D-15, 1.7D-15, -5.8D-15, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.024996 1 As pz 8 0.410305 1 As pz - 9 0.333737 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.461589D+00 - MO Center= 2.2D-15, -3.7D-15, 8.4D-15, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.902381 1 As py 9 -0.534275 1 As px - 7 0.361222 1 As py 11 0.274325 1 As pz - 6 -0.213869 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.899662D+00 - MO Center= 1.3D-16, 2.9D-16, 3.8D-15, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.701337 1 As dxz 22 -0.210632 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.899662D+00 - MO Center= -3.9D-16, 3.9D-17, 3.8D-15, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.696446 1 As dyz 20 0.224507 1 As dxz - 19 -0.176010 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.899662D+00 - MO Center= 4.0D-16, -1.2D-16, 5.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.705214 1 As dxy 22 0.187593 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.899662D+00 - MO Center= -1.7D-16, 3.3D-17, 4.9D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.970088 1 As dyy 18 -0.661030 1 As dxx - 23 -0.309058 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.899662D+00 - MO Center= 3.0D-17, -4.1D-17, 4.6D-15, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.944082 1 As dzz 18 -0.738434 1 As dxx - 21 -0.205648 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-5.545181D-01 - MO Center= -7.5D-17, -7.1D-17, 1.8D-12, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.622714 1 As s 5 0.510329 1 As s - 3 -0.432396 1 As s - - Vector 16 Occ=0.000000D+00 E= 2.754057D-02 - MO Center= -2.1D-17, -1.2D-16, 2.9D-11, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.582916 1 As pz 14 0.551912 1 As pz - 11 -0.247911 1 As pz - - Vector 17 Occ=0.000000D+00 E= 2.754057D-02 - MO Center= -1.3D-16, -1.4D-16, -9.1D-13, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -0.580475 1 As py 13 0.549601 1 As py - 10 -0.246873 1 As py - - Vector 18 Occ=0.000000D+00 E= 2.754057D-02 - MO Center= 8.8D-17, 1.0D-16, -9.1D-13, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.580475 1 As px 12 0.549601 1 As px - 9 -0.246873 1 As px - - Vector 19 Occ=0.000000D+00 E= 3.308550D-01 - MO Center= -9.6D-15, -1.1D-14, 2.4D-09, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.249064 1 As s 4 -1.711770 1 As s - 24 -0.664977 1 As dxx 27 -0.664977 1 As dyy - 29 -0.664977 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.439461D-01 - MO Center= 9.0D-15, 1.3D-14, -2.4D-09, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.283814 1 As pz 17 1.182608 1 As pz - 11 -0.375235 1 As pz - - Vector 21 Occ=0.000000D+00 E= 3.439461D-01 - MO Center= 9.5D-17, -2.6D-15, 1.2D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.283243 1 As py 16 1.182083 1 As py - 10 -0.375068 1 As py - - Vector 22 Occ=0.000000D+00 E= 3.439461D-01 - MO Center= 3.4D-16, -2.0D-18, 1.2D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.283243 1 As px 15 1.182083 1 As px - 9 -0.375068 1 As px - - Vector 23 Occ=0.000000D+00 E= 6.316918D-01 - MO Center= -2.1D-14, -4.2D-13, 5.7D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.420532 1 As dxz 25 -1.051980 1 As dxy - 20 -0.333140 1 As dxz 19 0.246708 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 6.316918D-01 - MO Center= 1.4D-14, 4.2D-13, 3.1D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.422401 1 As dxy 26 1.051482 1 As dxz - 19 -0.333579 1 As dxy 20 -0.246592 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 6.316918D-01 - MO Center= 7.7D-15, -2.7D-16, 8.9D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.767283 1 As dyz 22 -0.414460 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 6.316918D-01 - MO Center= -3.7D-16, 2.6D-16, 5.0D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 1.002060 1 As dyy 29 -0.672607 1 As dzz - 24 -0.329452 1 As dxx 21 -0.235001 1 As dyy - 23 0.157739 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 6.316918D-01 - MO Center= -7.3D-16, -1.3D-17, 6.5D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.966869 1 As dxx 29 -0.768749 1 As dzz - 18 -0.226748 1 As dxx 27 -0.198120 1 As dyy - 23 0.180285 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.397427D+00 - MO Center= 1.2D-16, 7.8D-18, -1.6D-11, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.301858 1 As s 24 -1.798235 1 As dxx - 27 -1.798235 1 As dyy 29 -1.798235 1 As dzz - 4 0.852045 1 As s 3 -0.586317 1 As s - 2 0.187840 1 As s 18 -0.158829 1 As dxx - 21 -0.158829 1 As dyy 23 -0.158829 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 8 7 9 10 - overlap 1.000 1.000 0.830 0.749 0.899 1.000 0.940 0.914 0.890 0.750 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 0.726 0.919 0.852 0.856 1.000 0.814 0.805 0.963 1.000 0.670 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 25 24 23 27 26 28 29 - overlap 0.734 0.907 0.962 0.826 0.801 0.928 0.928 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7510 (Exact = 3.7500) - - - Task times cpu: 4.3s wall: 4.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 FT97 B Exchange (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 47.8 - Time prior to 1st pass: 47.8 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2233.8208182169 -2.23D+03 1.66D-02 6.18D-02 48.8 - 7.32D-03 5.12D-02 - d= 0,ls=0.0,diis 2 -2233.8365884494 -1.58D-02 6.13D-03 2.23D-03 49.8 - 4.14D-03 1.06D-03 - d= 0,ls=0.0,diis 3 -2233.8381176726 -1.53D-03 1.82D-03 6.99D-04 50.8 - 1.04D-03 4.24D-04 - d= 0,ls=0.0,diis 4 -2233.8385266953 -4.09D-04 6.79D-05 3.02D-06 51.8 - 4.93D-05 2.96D-06 - d= 0,ls=0.0,diis 5 -2233.8385275475 -8.52D-07 2.17D-06 1.13D-09 52.8 - 3.71D-06 8.58D-10 - - - Total DFT energy = -2233.838527547476 - One electron energy = -3110.316627920731 - Coulomb energy = 957.772554685089 - Exchange-Corr. energy = -81.294454311834 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000012342 - - Total iterative time = 5.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.762303D+01 - MO Center= 1.3D-17, 1.5D-17, -1.5D-19, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.748677 1 As px 8 0.511068 1 As pz - 7 0.405379 1 As py - - Vector 6 Occ=1.000000D+00 E=-6.757078D+00 - MO Center= -1.3D-16, 5.9D-17, -5.1D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.127721 1 As s 2 -0.488373 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.856243D+00 - MO Center= -5.8D-17, -2.5D-17, -1.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.931720 1 As pz 9 -0.445567 1 As px - 8 0.372415 1 As pz 10 -0.326572 1 As py - 6 -0.178096 1 As px - - Vector 8 Occ=1.000000D+00 E=-4.856243D+00 - MO Center= -3.2D-17, -2.7D-18, -1.7D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.938538 1 As py 11 0.462761 1 As pz - 7 0.375140 1 As py 9 0.279785 1 As px - 8 0.184969 1 As pz - - Vector 9 Occ=1.000000D+00 E=-4.856243D+00 - MO Center= -9.7D-17, 1.1D-16, -5.7D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.946822 1 As px 10 -0.431019 1 As py - 6 0.378451 1 As px 11 0.301715 1 As pz - 7 -0.172281 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.512097D+00 - MO Center= 5.0D-17, -1.4D-18, 1.1D-16, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.713041 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.512097D+00 - MO Center= -1.8D-18, 3.6D-17, 2.2D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.705227 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.512097D+00 - MO Center= -1.2D-16, 1.6D-16, -1.9D-18, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.705753 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.512097D+00 - MO Center= -6.6D-17, -3.3D-18, -7.6D-18, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.937886 1 As dxx 21 -0.739604 1 As dyy - 23 -0.198282 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.512097D+00 - MO Center= 5.5D-17, 5.0D-18, -3.5D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.967638 1 As dzz 21 -0.655230 1 As dyy - 18 -0.312408 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-5.153436D-01 - MO Center= 7.4D-16, 1.0D-15, 1.6D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.636321 1 As s 5 0.435367 1 As s - 3 -0.412741 1 As s - - Vector 16 Occ=1.000000D+00 E=-1.936490D-01 - MO Center= -6.7D-17, 1.2D-15, 1.0D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.597103 1 As pz 12 -0.404627 1 As px - 13 0.358901 1 As py 17 -0.241286 1 As pz - 11 -0.238448 1 As pz 15 0.163507 1 As px - 9 0.161584 1 As px - - Vector 17 Occ=1.000000D+00 E=-1.936490D-01 - MO Center= 6.4D-17, -3.3D-16, -8.3D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.602109 1 As py 12 0.535285 1 As px - 16 -0.243309 1 As py 10 -0.240447 1 As py - 15 -0.216305 1 As px 9 -0.213762 1 As px - - Vector 18 Occ=1.000000D+00 E=-1.936490D-01 - MO Center= 7.0D-17, 6.2D-17, 4.0D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.540863 1 As pz 12 0.445884 1 As px - 13 -0.397140 1 As py 17 -0.218559 1 As pz - 11 -0.215989 1 As pz 15 -0.180179 1 As px - 9 -0.178060 1 As px 16 0.160482 1 As py - 10 0.158595 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.696665D-01 - MO Center= -8.2D-14, -4.7D-14, 1.4D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.084711 1 As s 4 -1.751844 1 As s - 24 -0.573128 1 As dxx 27 -0.573128 1 As dyy - 29 -0.573128 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.748011D-01 - MO Center= 4.2D-14, -2.3D-14, 1.1D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.116878 1 As px 12 0.998134 1 As px - 16 -0.619561 1 As py 13 -0.553691 1 As py - 9 -0.277116 1 As px 10 0.153723 1 As py - - Vector 21 Occ=0.000000D+00 E= 1.748011D-01 - MO Center= 3.9D-14, 7.0D-14, 3.5D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.117311 1 As py 13 0.998521 1 As py - 15 0.619643 1 As px 12 0.553763 1 As px - 10 -0.277223 1 As py 9 -0.153744 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.748011D-01 - MO Center= 4.3D-16, -7.4D-17, -1.5D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.277202 1 As pz 14 1.141412 1 As pz - 11 -0.316895 1 As pz - - Vector 23 Occ=0.000000D+00 E= 3.533787D-01 - MO Center= -2.0D-16, -2.0D-16, -8.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.315464 1 As dxy 27 -0.581936 1 As dyy - 24 0.503420 1 As dxx 19 -0.329520 1 As dxy - 26 0.326653 1 As dxz 28 -0.304423 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 3.533787D-01 - MO Center= -5.0D-17, 3.1D-17, 2.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 -0.863760 1 As dxy 24 0.801068 1 As dxx - 26 -0.621664 1 As dxz 27 -0.521608 1 As dyy - 29 -0.279460 1 As dzz 19 0.216370 1 As dxy - 18 -0.200665 1 As dxx 20 0.155725 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 3.533787D-01 - MO Center= 4.0D-17, -3.1D-16, 9.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.455518 1 As dxz 28 0.627507 1 As dyz - 29 -0.404555 1 As dzz 20 -0.364603 1 As dxz - 25 -0.297309 1 As dxy 24 0.295320 1 As dxx - 22 -0.157189 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 3.533787D-01 - MO Center= -6.5D-18, 1.3D-16, -3.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -0.771278 1 As dzz 25 0.720940 1 As dxy - 26 -0.663215 1 As dxz 27 0.569321 1 As dyy - 28 0.497131 1 As dyz 24 0.201957 1 As dxx - 23 0.193203 1 As dzz 19 -0.180593 1 As dxy - 20 0.166134 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 3.533787D-01 - MO Center= 8.3D-18, -8.8D-16, -9.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.543612 1 As dyz 29 0.446439 1 As dzz - 22 -0.386671 1 As dyz 27 -0.308742 1 As dyy - 26 -0.273417 1 As dxz 25 0.204052 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.141384D+00 - MO Center= 3.2D-16, 3.0D-16, -1.2D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.457176 1 As s 24 -1.823915 1 As dxx - 27 -1.823915 1 As dyy 29 -1.823915 1 As dzz - 4 0.764762 1 As s 3 -0.625737 1 As s - 2 0.180875 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.761909D+01 - MO Center= -2.4D-18, -5.0D-18, -4.7D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.882799 1 As pz 7 0.381098 1 As py - 6 -0.247938 1 As px - - Vector 6 Occ=1.000000D+00 E=-6.752295D+00 - MO Center= 4.0D-17, 8.5D-17, -4.4D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.127297 1 As s 2 -0.488622 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.850518D+00 - MO Center= 3.5D-17, -1.6D-16, -6.0D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.057684 1 As py 7 0.422705 1 As py - 11 -0.208628 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.850518D+00 - MO Center= 2.6D-17, -3.8D-17, 1.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.002594 1 As px 11 -0.411094 1 As pz - 6 0.400688 1 As px 8 -0.164294 1 As pz - - Vector 9 Occ=1.000000D+00 E=-4.850518D+00 - MO Center= -5.0D-17, 2.0D-17, 9.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.980976 1 As pz 9 0.396265 1 As px - 8 0.392048 1 As pz 10 0.235579 1 As py - 6 0.158368 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.501609D+00 - MO Center= -2.0D-16, -2.3D-17, 3.0D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.713928 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.501609D+00 - MO Center= 1.3D-18, -3.8D-17, -1.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.708370 1 As dyz 19 0.159169 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.501609D+00 - MO Center= -3.2D-17, 1.3D-16, 9.5D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.707303 1 As dxy 22 -0.154652 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.501609D+00 - MO Center= 4.7D-17, -1.2D-16, -6.5D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.906169 1 As dxx 21 -0.800000 1 As dyy - - Vector 14 Occ=1.000000D+00 E=-1.501609D+00 - MO Center= -1.3D-17, 4.3D-18, -4.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.985867 1 As dzz 21 -0.585052 1 As dyy - 18 -0.400816 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-4.026026D-01 - MO Center= 4.7D-17, 1.5D-15, 7.2D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.645945 1 As s 5 0.528090 1 As s - 3 -0.442110 1 As s - - Vector 16 Occ=0.000000D+00 E=-8.078717D-02 - MO Center= -7.5D-16, -9.6D-17, 4.8D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.697791 1 As py 16 -0.404429 1 As py - 10 -0.287107 1 As py - - Vector 17 Occ=0.000000D+00 E=-8.078717D-02 - MO Center= -1.3D-15, 1.0D-15, -1.3D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.617249 1 As px 14 0.369024 1 As pz - 15 -0.357748 1 As px 9 -0.253968 1 As px - 17 -0.213881 1 As pz 11 -0.151836 1 As pz - - Vector 18 Occ=0.000000D+00 E=-8.078717D-02 - MO Center= -4.1D-15, -1.3D-15, 9.8D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.605511 1 As pz 12 -0.349586 1 As px - 17 -0.350945 1 As pz 11 -0.249139 1 As pz - 15 0.202615 1 As px 13 -0.173962 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.304961D-01 - MO Center= -2.8D-14, 1.5D-13, 1.1D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.226949 1 As py 13 1.174725 1 As py - 10 -0.332071 1 As py 15 -0.225865 1 As px - 12 -0.216252 1 As px - - Vector 20 Occ=0.000000D+00 E= 2.304961D-01 - MO Center= 5.1D-14, 9.2D-15, 2.6D-15, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.229071 1 As px 12 1.176756 1 As px - 9 -0.332646 1 As px 16 0.221649 1 As py - 13 0.212215 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.304961D-01 - MO Center= -3.1D-16, -9.8D-16, 1.2D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.245869 1 As pz 14 1.192839 1 As pz - 11 -0.337192 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.365005D-01 - MO Center= -2.2D-14, -1.6D-13, -2.6D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.144226 1 As s 4 -1.733514 1 As s - 24 -0.606397 1 As dxx 27 -0.606397 1 As dyy - 29 -0.606397 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.857229D-01 - MO Center= 1.6D-15, -5.2D-16, 1.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.512789 1 As dxz 28 -0.643373 1 As dyz - 29 0.370959 1 As dzz 20 -0.365779 1 As dxz - 24 -0.236577 1 As dxx 22 0.155562 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 4.857229D-01 - MO Center= 1.7D-15, -1.1D-15, -3.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.728316 1 As dyz 27 0.724606 1 As dyy - 26 0.716857 1 As dxz 29 -0.647610 1 As dzz - 25 -0.428376 1 As dxy 22 -0.176100 1 As dyz - 21 -0.175203 1 As dyy 20 -0.173330 1 As dxz - 23 0.156586 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 4.857229D-01 - MO Center= 1.1D-15, -3.0D-16, 1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.929631 1 As dxx 27 -0.556444 1 As dyy - 26 0.525802 1 As dxz 29 -0.373187 1 As dzz - 25 0.345862 1 As dxy 28 0.326008 1 As dyz - 18 -0.224777 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 4.857229D-01 - MO Center= 1.1D-15, -1.3D-15, -1.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.676171 1 As dxy 19 -0.405283 1 As dxy - 27 0.316184 1 As dyy 24 -0.200170 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 4.857229D-01 - MO Center= 5.0D-16, 2.1D-15, 1.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.441507 1 As dyz 29 0.577173 1 As dzz - 22 -0.348544 1 As dyz 27 -0.300251 1 As dyy - 24 -0.276922 1 As dxx 26 0.194080 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.220497D+00 - MO Center= -1.3D-16, -3.1D-16, 1.7D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.393062 1 As s 24 -1.813859 1 As dxx - 27 -1.813859 1 As dyy 29 -1.813859 1 As dzz - 4 0.777018 1 As s 3 -0.613303 1 As s - 2 0.179299 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 3 6 8 7 8 10 - overlap 1.000 1.000 0.855 0.680 0.722 1.000 0.714 0.737 0.694 0.998 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 18 17 17 22 20 - overlap 0.982 0.983 0.995 0.994 1.000 0.757 0.614 0.786 1.000 0.772 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 19 21 25 26 24 23 27 28 29 - overlap 0.769 0.994 0.656 0.672 0.724 0.698 0.950 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7511 (Exact = 3.7500) - - - Task times cpu: 5.7s wall: 5.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 GILL Exchange (PMW Gill, Mol.Phys. 89, 433 (1996) doi:10.1080/002689796173813) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 53.5 - Time prior to 1st pass: 53.5 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2234.0401447507 -2.23D+03 1.75D-02 1.01D-01 54.5 - 7.74D-03 8.93D-02 - d= 0,ls=0.0,diis 2 -2234.0570813569 -1.69D-02 7.12D-03 2.92D-03 55.5 - 3.82D-03 1.15D-03 - d= 0,ls=0.0,diis 3 -2234.0589263936 -1.85D-03 2.10D-03 9.95D-04 56.5 - 1.03D-03 5.96D-04 - d= 0,ls=0.0,diis 4 -2234.0594780267 -5.52D-04 9.37D-05 3.13D-06 57.4 - 5.25D-05 3.39D-06 - d= 0,ls=0.0,diis 5 -2234.0594792420 -1.22D-06 4.20D-07 5.19D-11 58.4 - 6.83D-06 1.39D-09 - d= 0,ls=0.0,diis 6 -2234.0594792426 -6.64D-10 3.01D-07 4.50D-12 59.4 - 8.15D-08 5.71D-13 - - - Total DFT energy = -2234.059479242617 - One electron energy = -3110.598461746727 - Coulomb energy = 958.063869847223 - Exchange-Corr. energy = -81.524887343112 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000012005 - - Total iterative time = 6.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.769554D+01 - MO Center= 2.5D-17, -2.0D-17, -1.1D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.906851 1 As px 7 -0.393702 1 As py - - Vector 6 Occ=1.000000D+00 E=-6.756123D+00 - MO Center= 1.2D-16, 3.4D-18, 9.1D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.125002 1 As s 2 -0.488608 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.866237D+00 - MO Center= -4.7D-18, -3.2D-17, -1.6D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.071762 1 As pz 8 0.428171 1 As pz - 10 -0.154574 1 As py - - Vector 8 Occ=1.000000D+00 E=-4.866237D+00 - MO Center= -4.1D-17, 4.4D-17, 1.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.066972 1 As py 7 0.426257 1 As py - 11 0.156235 1 As pz - - Vector 9 Occ=1.000000D+00 E=-4.866237D+00 - MO Center= -2.3D-16, 5.1D-17, -8.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.078065 1 As px 6 0.430689 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.526649D+00 - MO Center= 5.1D-19, -1.7D-17, -3.0D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.697986 1 As dyz 20 0.200375 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.526649D+00 - MO Center= 1.2D-16, 3.4D-17, -8.1D-18, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.970423 1 As dxx 21 -0.620252 1 As dyy - 23 -0.350172 1 As dzz - - Vector 12 Occ=1.000000D+00 E=-1.526649D+00 - MO Center= -3.1D-17, 2.4D-17, 9.7D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.664701 1 As dxz 19 0.332634 1 As dxy - 22 -0.174579 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.526649D+00 - MO Center= 5.9D-18, -3.6D-18, 1.0D-16, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.858951 1 As dzz 21 -0.700471 1 As dyy - 19 -0.635627 1 As dxy 18 -0.158480 1 As dxx - 20 0.152460 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-1.526649D+00 - MO Center= -1.1D-16, -2.7D-16, 3.9D-21, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.551861 1 As dxy 23 0.339996 1 As dzz - 21 -0.317956 1 As dyy 20 -0.294767 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-5.206973D-01 - MO Center= 6.2D-16, -7.1D-16, -6.6D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.641711 1 As s 5 0.443692 1 As s - 3 -0.418146 1 As s - - Vector 16 Occ=1.000000D+00 E=-1.975563D-01 - MO Center= -1.2D-16, -1.6D-16, -5.6D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.564559 1 As pz 12 0.454634 1 As px - 13 -0.360729 1 As py 11 -0.225173 1 As pz - 17 -0.223870 1 As pz 9 -0.181330 1 As px - 15 -0.180280 1 As px - - Vector 17 Occ=1.000000D+00 E=-1.975563D-01 - MO Center= 8.6D-16, -1.7D-16, -8.7D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.669163 1 As px 14 -0.403972 1 As pz - 9 -0.266894 1 As px 15 -0.265349 1 As px - 13 0.211123 1 As py 11 0.161123 1 As pz - 17 0.160190 1 As pz - - Vector 18 Occ=1.000000D+00 E=-1.975563D-01 - MO Center= 5.9D-16, -2.3D-16, -1.7D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.693431 1 As py 14 0.416683 1 As pz - 10 -0.276573 1 As py 16 -0.274972 1 As py - 11 -0.166193 1 As pz 17 -0.165231 1 As pz - - Vector 19 Occ=0.000000D+00 E= 1.618758D-01 - MO Center= -3.8D-14, 3.0D-14, 1.2D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.078040 1 As s 4 -1.752130 1 As s - 24 -0.569201 1 As dxx 27 -0.569201 1 As dyy - 29 -0.569201 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.730605D-01 - MO Center= -1.1D-15, -3.8D-16, -8.2D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.269503 1 As pz 14 1.130702 1 As pz - 11 -0.313660 1 As pz - - Vector 21 Occ=0.000000D+00 E= 1.730605D-01 - MO Center= 4.0D-14, -3.4D-15, -4.4D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.266841 1 As px 12 1.128331 1 As px - 9 -0.313003 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.730605D-01 - MO Center= -1.9D-15, -2.6D-14, 1.4D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.272797 1 As py 13 1.133637 1 As py - 10 -0.314474 1 As py - - Vector 23 Occ=0.000000D+00 E= 3.518107D-01 - MO Center= 3.1D-16, 4.9D-16, 2.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 1.016056 1 As dyy 24 -0.575188 1 As dxx - 29 -0.440868 1 As dzz 21 -0.253835 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 3.518107D-01 - MO Center= -3.7D-16, 1.6D-16, -3.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.740398 1 As dxy 19 -0.434793 1 As dxy - 26 -0.304779 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 3.518107D-01 - MO Center= -3.6D-16, -5.3D-17, 5.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.620817 1 As dxz 28 0.647299 1 As dyz - 20 -0.404919 1 As dxz 25 0.271969 1 As dxy - 22 -0.161711 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 3.518107D-01 - MO Center= -8.4D-17, 2.1D-16, 7.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.638976 1 As dyz 26 -0.629015 1 As dxz - 22 -0.409455 1 As dyz 20 0.157143 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 3.518107D-01 - MO Center= -3.9D-16, 7.1D-17, 2.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -0.917385 1 As dzz 24 0.838081 1 As dxx - 23 0.229185 1 As dzz 18 -0.209373 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.134169D+00 - MO Center= 7.8D-17, -3.5D-16, 1.7D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.461750 1 As s 24 -1.824941 1 As dxx - 27 -1.824941 1 As dyy 29 -1.824941 1 As dzz - 4 0.757605 1 As s 3 -0.626526 1 As s - 2 0.180141 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.769157D+01 - MO Center= -9.0D-18, 3.7D-17, 1.5D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.847650 1 As py 6 -0.426083 1 As px - 8 0.293594 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.750391D+00 - MO Center= -1.1D-16, -4.2D-17, -1.7D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.125164 1 As s 2 -0.488856 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.859473D+00 - MO Center= 5.6D-17, 7.5D-17, 1.1D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.996317 1 As py 7 0.397971 1 As py - 11 0.380799 1 As pz 9 -0.192773 1 As px - 8 0.152107 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.859473D+00 - MO Center= 6.1D-17, -8.4D-18, 1.4D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.014785 1 As pz 8 0.405348 1 As pz - 10 -0.374775 1 As py - - Vector 9 Occ=1.000000D+00 E=-4.859473D+00 - MO Center= 1.3D-16, 4.6D-17, -5.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.064464 1 As px 6 0.425192 1 As px - 10 0.204237 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.514946D+00 - MO Center= -5.7D-20, -5.2D-17, -1.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.715268 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.514946D+00 - MO Center= 1.7D-17, -8.4D-19, -5.5D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.988293 1 As dxx 21 -0.555641 1 As dyy - 23 -0.432653 1 As dzz - - Vector 12 Occ=1.000000D+00 E=-1.514946D+00 - MO Center= -1.9D-17, 2.4D-17, 1.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.691061 1 As dxz 19 0.279990 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.514946D+00 - MO Center= -5.4D-18, 5.2D-17, -8.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.887306 1 As dzz 21 0.814157 1 As dyy - - Vector 14 Occ=1.000000D+00 E=-1.514946D+00 - MO Center= -4.1D-16, 2.0D-16, -1.0D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.687300 1 As dxy 20 -0.269046 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-4.133088D-01 - MO Center= 1.1D-15, -8.2D-16, -7.4D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.666176 1 As s 5 0.484539 1 As s - 3 -0.441240 1 As s - - Vector 16 Occ=0.000000D+00 E=-8.286557D-02 - MO Center= 2.7D-16, -1.8D-16, 6.7D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.675053 1 As py 14 0.393511 1 As pz - 16 -0.284937 1 As py 10 -0.269345 1 As py - 17 -0.166099 1 As pz 11 -0.157010 1 As pz - 12 -0.152977 1 As px - - Vector 17 Occ=0.000000D+00 E=-8.286557D-02 - MO Center= -1.1D-16, -3.8D-16, -2.5D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.780264 1 As px 15 -0.329346 1 As px - 9 -0.311324 1 As px - - Vector 18 Occ=0.000000D+00 E=-8.286557D-02 - MO Center= 7.8D-17, 5.1D-16, 3.7D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.682783 1 As pz 13 -0.407457 1 As py - 17 -0.288200 1 As pz 11 -0.272429 1 As pz - 16 0.171986 1 As py 10 0.162575 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.551320D-01 - MO Center= 3.3D-14, -3.4D-14, 2.7D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.087187 1 As s 4 -1.741464 1 As s - 24 -0.572711 1 As dxx 27 -0.572711 1 As dyy - 29 -0.572711 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.660864D-01 - MO Center= -3.5D-14, -1.5D-15, -6.5D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.253009 1 As px 12 1.128674 1 As px - 9 -0.313196 1 As px 17 0.229848 1 As pz - 14 0.207040 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.660864D-01 - MO Center= 3.3D-15, -8.8D-16, -1.8D-14, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.251697 1 As pz 14 1.127492 1 As pz - 11 -0.312868 1 As pz 15 -0.232359 1 As px - 12 -0.209303 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.660864D-01 - MO Center= -7.9D-16, 3.6D-14, -2.2D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.272081 1 As py 13 1.145854 1 As py - 10 -0.317963 1 As py - - Vector 23 Occ=0.000000D+00 E= 4.767962D-01 - MO Center= -1.1D-16, -3.2D-17, -6.8D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 0.988195 1 As dxz 29 -0.784028 1 As dzz - 24 0.661489 1 As dxx 20 -0.238769 1 As dxz - 23 0.189438 1 As dzz 18 -0.159830 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 4.767962D-01 - MO Center= -3.8D-16, 1.3D-16, 2.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.712034 1 As dxy 19 -0.413665 1 As dxy - 26 -0.377382 1 As dxz 28 -0.202258 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 4.767962D-01 - MO Center= -4.5D-16, 1.1D-16, 3.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.409993 1 As dxz 29 0.505406 1 As dzz - 24 -0.476720 1 As dxx 25 0.392729 1 As dxy - 20 -0.340685 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 4.767962D-01 - MO Center= -4.0D-17, -3.2D-16, -1.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.749855 1 As dyz 22 -0.422803 1 As dyz - 25 0.171499 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 4.767962D-01 - MO Center= -2.2D-16, 5.0D-16, -3.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 1.012739 1 As dyy 24 -0.609032 1 As dxx - 29 -0.403707 1 As dzz 21 -0.244700 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.220628D+00 - MO Center= -1.2D-17, -1.4D-16, -4.9D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.448758 1 As s 24 -1.823392 1 As dxx - 27 -1.823392 1 As dyy 29 -1.823392 1 As dzz - 4 0.743617 1 As s 3 -0.623401 1 As s - 2 0.176528 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 5 6 8 7 9 10 - overlap 1.000 1.000 0.703 0.767 0.702 1.000 0.977 0.973 0.996 0.991 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 18 17 16 19 21 - overlap 0.984 0.987 0.952 0.955 1.000 0.797 0.775 0.973 1.000 0.957 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 20 22 27 24 25 26 23 28 29 - overlap 0.951 0.994 0.997 0.988 0.799 0.941 0.847 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7508 (Exact = 3.7500) - - - Task times cpu: 6.6s wall: 6.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBE Exchange (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 60.0 - Time prior to 1st pass: 60.0 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2233.4527042047 -2.23D+03 1.67D-02 9.36D-02 61.0 - 7.49D-03 8.34D-02 - d= 0,ls=0.0,diis 2 -2233.4681720232 -1.55D-02 7.34D-03 2.80D-03 62.0 - 4.40D-03 1.32D-03 - d= 0,ls=0.0,diis 3 -2233.4699293225 -1.76D-03 2.40D-03 1.12D-03 63.0 - 1.29D-03 6.19D-04 - d= 0,ls=0.0,diis 4 -2233.4706223620 -6.93D-04 9.75D-05 5.44D-06 64.0 - 7.71D-05 5.89D-06 - d= 0,ls=0.0,diis 5 -2233.4706240548 -1.69D-06 2.85D-06 1.45D-09 65.0 - 4.66D-06 1.05D-09 - d= 0,ls=0.0,diis 6 -2233.4706240562 -1.34D-09 8.33D-08 7.68D-13 66.0 - 4.25D-08 2.73D-13 - - - Total DFT energy = -2233.470624056173 - One electron energy = -3110.233228462522 - Coulomb energy = 957.683606042218 - Exchange-Corr. energy = -80.921001635869 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000012674 - - Total iterative time = 6.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.765530D+01 - MO Center= -3.5D-17, 3.1D-17, 7.3D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.983610 1 As px - - Vector 6 Occ=1.000000D+00 E=-6.757516D+00 - MO Center= -7.5D-18, -3.0D-16, -1.1D-18, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.128767 1 As s 2 -0.488213 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.863039D+00 - MO Center= -5.4D-17, -9.8D-17, -1.8D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.036457 1 As pz 8 0.414179 1 As pz - 10 -0.310146 1 As py - - Vector 8 Occ=1.000000D+00 E=-4.863039D+00 - MO Center= 1.6D-16, 5.1D-16, -5.7D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.929037 1 As py 9 0.495726 1 As px - 7 0.371253 1 As py 11 0.253418 1 As pz - 6 0.198097 1 As px - - Vector 9 Occ=1.000000D+00 E=-4.863039D+00 - MO Center= -1.9D-16, -5.5D-19, 5.5D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.961608 1 As px 10 -0.462357 1 As py - 6 0.384269 1 As px 11 -0.186044 1 As pz - 7 -0.184763 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.520586D+00 - MO Center= 1.1D-16, -6.5D-17, -3.2D-18, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.569332 1 As dxy 21 0.345171 1 As dyy - 18 -0.329833 1 As dxx - - Vector 11 Occ=1.000000D+00 E=-1.520586D+00 - MO Center= -4.1D-17, -2.2D-18, 3.9D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.167232 1 As dyz 18 0.684766 1 As dxx - 19 0.398614 1 As dxy 21 -0.388239 1 As dyy - 23 -0.296527 1 As dzz - - Vector 12 Occ=1.000000D+00 E=-1.520586D+00 - MO Center= 1.9D-16, 3.6D-16, 2.4D-16, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.247309 1 As dyz 18 -0.611568 1 As dxx - 19 -0.478716 1 As dxy 21 0.366392 1 As dyy - 23 0.245177 1 As dzz - - Vector 13 Occ=1.000000D+00 E=-1.520586D+00 - MO Center= 1.1D-17, -3.8D-17, 1.7D-16, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.903678 1 As dzz 21 -0.756956 1 As dyy - 19 0.273455 1 As dxy 20 0.196945 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-1.520586D+00 - MO Center= 6.0D-17, -1.8D-18, -9.4D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.694073 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-5.192876D-01 - MO Center= 1.1D-15, -2.3D-15, -6.8D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.643081 1 As s 5 0.441398 1 As s - 3 -0.417341 1 As s - - Vector 16 Occ=1.000000D+00 E=-1.963441D-01 - MO Center= 9.8D-16, -1.1D-15, 5.8D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.597857 1 As pz 12 -0.456986 1 As px - 13 -0.276690 1 As py 17 -0.245993 1 As pz - 11 -0.239230 1 As pz 15 0.188031 1 As px - 9 0.182861 1 As px - - Vector 17 Occ=1.000000D+00 E=-1.963441D-01 - MO Center= 1.4D-15, -5.7D-16, 2.6D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.533802 1 As pz 12 0.527498 1 As px - 13 0.282185 1 As py 17 -0.219637 1 As pz - 15 -0.217043 1 As px 11 -0.213598 1 As pz - 9 -0.211076 1 As px - - Vector 18 Occ=1.000000D+00 E=-1.963441D-01 - MO Center= 5.1D-16, 2.2D-15, -3.6D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.697596 1 As py 12 -0.394634 1 As px - 16 -0.287032 1 As py 10 -0.279140 1 As py - 15 0.162375 1 As px 9 0.157911 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.617808D-01 - MO Center= 1.3D-13, -7.6D-14, -4.3D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.095204 1 As s 4 -1.746957 1 As s - 24 -0.578256 1 As dxx 27 -0.578256 1 As dyy - 29 -0.578256 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.643814D-01 - MO Center= -1.2D-13, -4.6D-15, 6.1D-14, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.130065 1 As px 12 1.013215 1 As px - 17 -0.591900 1 As pz 14 -0.530697 1 As pz - 9 -0.281737 1 As px - - Vector 21 Occ=0.000000D+00 E= 1.643814D-01 - MO Center= -9.1D-15, -4.3D-16, -1.8D-14, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.130978 1 As pz 14 1.014033 1 As pz - 15 0.590999 1 As px 12 0.529889 1 As px - 11 -0.281964 1 As pz - - Vector 22 Occ=0.000000D+00 E= 1.643814D-01 - MO Center= -3.5D-15, 8.2D-14, -5.9D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.275247 1 As py 13 1.143384 1 As py - 10 -0.317932 1 As py - - Vector 23 Occ=0.000000D+00 E= 3.540043D-01 - MO Center= -1.4D-15, -1.5D-16, -4.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.854008 1 As dxx 29 -0.657395 1 As dzz - 26 0.650039 1 As dxz 28 0.549768 1 As dyz - 18 -0.213823 1 As dxx 27 -0.196613 1 As dyy - 23 0.164596 1 As dzz 20 -0.162754 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 3.540043D-01 - MO Center= -2.3D-16, 1.6D-16, -2.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.760513 1 As dxy 19 -0.440790 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 3.540043D-01 - MO Center= -5.2D-16, -8.1D-17, 2.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.321340 1 As dyz 26 0.837154 1 As dxz - 24 -0.464956 1 As dxx 22 -0.330832 1 As dyz - 29 0.319603 1 As dzz 20 -0.209603 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 3.540043D-01 - MO Center= -9.1D-17, 4.3D-16, 1.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.987735 1 As dyy 29 -0.710074 1 As dzz - 24 -0.277661 1 As dxx 21 -0.247305 1 As dyy - 23 0.177786 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 3.540043D-01 - MO Center= -2.4D-16, 2.3D-16, -5.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.408005 1 As dxz 28 -1.031299 1 As dyz - 20 -0.352531 1 As dxz 22 0.258213 1 As dyz - 25 0.154292 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.133584D+00 - MO Center= 1.9D-16, -1.3D-16, 1.3D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.447282 1 As s 24 -1.822243 1 As dxx - 27 -1.822243 1 As dyy 29 -1.822243 1 As dzz - 4 0.765864 1 As s 3 -0.625870 1 As s - 2 0.180722 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.765149D+01 - MO Center= 2.4D-17, 3.5D-17, -2.3D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.663133 1 As py 8 -0.553367 1 As pz - 6 0.490090 1 As px - - Vector 6 Occ=1.000000D+00 E=-6.751612D+00 - MO Center= -7.9D-18, -1.5D-16, 6.9D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.128810 1 As s 2 -0.488444 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.856161D+00 - MO Center= 9.5D-17, 3.2D-18, -3.3D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.958057 1 As pz 9 -0.445263 1 As px - 8 0.382795 1 As pz 10 0.241831 1 As py - 6 -0.177907 1 As px - - Vector 8 Occ=1.000000D+00 E=-4.856161D+00 - MO Center= 2.9D-17, 2.4D-17, 2.2D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.817643 1 As px 11 0.506178 1 As pz - 10 -0.499857 1 As py 6 0.326693 1 As px - 8 0.202245 1 As pz 7 -0.199720 1 As py - - Vector 9 Occ=1.000000D+00 E=-4.856161D+00 - MO Center= 4.7D-17, 2.9D-16, -1.8D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.930739 1 As py 9 0.554810 1 As px - 7 0.371880 1 As py 6 0.221676 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.509155D+00 - MO Center= -3.4D-18, -6.0D-17, 1.4D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -0.873160 1 As dyy 18 0.808317 1 As dxx - 22 0.287271 1 As dyz 19 -0.161413 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.509155D+00 - MO Center= 7.8D-17, 5.2D-18, -2.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.434122 1 As dxy 22 -0.847208 1 As dyz - 21 -0.224284 1 As dyy 23 0.188168 1 As dzz - - Vector 12 Occ=1.000000D+00 E=-1.509155D+00 - MO Center= -2.7D-18, -8.8D-18, 6.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.971258 1 As dzz 18 -0.566919 1 As dxx - 21 -0.404339 1 As dyy 19 -0.268401 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.509155D+00 - MO Center= -4.0D-17, -4.2D-17, -5.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.458698 1 As dyz 19 0.890572 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.509155D+00 - MO Center= 2.4D-16, -7.7D-19, 5.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.716708 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-4.163007D-01 - MO Center= 7.5D-16, -1.2D-15, 6.5D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.646463 1 As s 5 0.526444 1 As s - 3 -0.444403 1 As s - - Vector 16 Occ=0.000000D+00 E=-9.348044D-02 - MO Center= -1.1D-15, 4.5D-16, -1.0D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.613495 1 As px 13 -0.363639 1 As py - 15 -0.338703 1 As px 9 -0.251248 1 As px - 16 0.200761 1 As py 14 0.168774 1 As pz - - Vector 17 Occ=0.000000D+00 E=-9.348044D-02 - MO Center= 8.6D-16, 4.2D-16, -7.2D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.492500 1 As py 12 0.394463 1 As px - 14 -0.372742 1 As pz 16 -0.271904 1 As py - 15 -0.217778 1 As px 17 0.205786 1 As pz - 10 -0.201697 1 As py 9 -0.161547 1 As px - 11 0.152651 1 As pz - - Vector 18 Occ=0.000000D+00 E=-9.348044D-02 - MO Center= -6.6D-16, 8.8D-16, 1.5D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.608008 1 As pz 13 0.402870 1 As py - 17 -0.335674 1 As pz 11 -0.249001 1 As pz - 16 -0.222420 1 As py 10 -0.164990 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.253607D-01 - MO Center= 8.4D-13, -5.4D-12, 2.9D-12, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.127196 1 As s 4 -1.737890 1 As s - 24 -0.597019 1 As dxx 27 -0.597019 1 As dyy - 29 -0.597019 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.254602D-01 - MO Center= -4.8D-13, -1.6D-14, 3.0D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.251633 1 As px 12 1.186778 1 As px - 9 -0.334687 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.254602D-01 - MO Center= -9.2D-14, 4.6D-12, 9.5D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.228558 1 As py 13 1.164898 1 As py - 10 -0.328516 1 As py 17 0.254355 1 As pz - 14 0.241176 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.254602D-01 - MO Center= -2.7D-13, 7.9D-13, -3.8D-12, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.226215 1 As pz 14 1.162677 1 As pz - 11 -0.327890 1 As pz 16 -0.252151 1 As py - 13 -0.239085 1 As py - - Vector 23 Occ=0.000000D+00 E= 4.723725D-01 - MO Center= -3.7D-16, 1.4D-16, -3.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.732000 1 As dxy 19 -0.419899 1 As dxy - 26 0.318964 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 4.723725D-01 - MO Center= 6.3D-16, -2.9D-16, -3.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.616462 1 As dxz 28 -0.449608 1 As dyz - 20 -0.391888 1 As dxz 25 -0.305550 1 As dxy - 24 0.249597 1 As dxx 29 -0.215754 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 4.723725D-01 - MO Center= -2.4D-16, 4.6D-18, -8.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.952577 1 As dxx 29 -0.650051 1 As dzz - 26 -0.486293 1 As dxz 27 -0.302526 1 As dyy - 18 -0.230939 1 As dxx 25 0.172570 1 As dxy - 23 0.157596 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 4.723725D-01 - MO Center= 2.6D-17, 5.3D-16, -4.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.699836 1 As dyz 22 -0.412101 1 As dyz - 26 0.413414 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 4.723725D-01 - MO Center= -6.4D-18, 3.6D-16, 2.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.973805 1 As dyy 29 -0.749575 1 As dzz - 21 -0.236085 1 As dyy 24 -0.224230 1 As dxx - 23 0.181724 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.210103D+00 - MO Center= -1.5D-17, -4.3D-17, -6.3D-18, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.408080 1 As s 24 -1.816518 1 As dxx - 27 -1.816518 1 As dyy 29 -1.816518 1 As dzz - 4 0.767571 1 As s 3 -0.615973 1 As s - 2 0.178623 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 3 6 7 9 8 11 - overlap 1.000 1.000 0.877 0.700 0.690 1.000 0.763 0.976 0.786 0.682 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 11 12 14 15 17 18 16 19 20 - overlap 0.686 0.631 0.838 0.990 1.000 0.916 0.809 0.836 1.000 0.912 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 21 25 23 26 27 24 28 29 - overlap 0.891 0.976 0.704 0.959 0.762 0.998 0.829 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7508 (Exact = 3.7500) - - - Task times cpu: 6.6s wall: 6.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 66.6 - Time prior to 1st pass: 66.6 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2231.6587708320 -2.23D+03 1.66D-02 1.58D-01 67.7 - 7.42D-03 1.47D-01 - d= 0,ls=0.0,diis 2 -2231.6753524179 -1.66D-02 7.14D-03 2.58D-03 68.7 - 4.37D-03 1.24D-03 - d= 0,ls=0.0,diis 3 -2231.6769346456 -1.58D-03 2.42D-03 1.07D-03 69.7 - 1.32D-03 5.68D-04 - d= 0,ls=0.0,diis 4 -2231.6776092758 -6.75D-04 9.83D-05 8.84D-06 70.8 - 9.03D-05 9.76D-06 - d= 0,ls=0.0,diis 5 -2231.6776117457 -2.47D-06 2.37D-06 9.67D-10 71.8 - 4.05D-06 6.63D-10 - d= 0,ls=0.0,diis 6 -2231.6776117465 -8.94D-10 7.78D-08 6.41D-13 72.8 - 3.56D-08 2.59D-13 - - - Total DFT energy = -2231.677611746546 - One electron energy = -3110.148633773324 - Coulomb energy = 957.591718808850 - Exchange-Corr. energy = -79.120696782071 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000012613 - - Total iterative time = 6.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.761598D+01 - MO Center= 1.4D-17, -1.9D-17, -2.7D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.656073 1 As pz 7 0.535521 1 As py - 6 -0.518309 1 As px - - Vector 6 Occ=1.000000D+00 E=-6.738687D+00 - MO Center= -5.0D-17, -3.6D-17, -1.8D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.129606 1 As s 2 -0.488224 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.850240D+00 - MO Center= -1.3D-16, -2.3D-16, 1.6D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.029272 1 As pz 8 0.411621 1 As pz - 9 -0.260254 1 As px 10 -0.212731 1 As py - - Vector 8 Occ=1.000000D+00 E=-4.850240D+00 - MO Center= 2.2D-16, 6.8D-17, -1.7D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.048490 1 As px 6 0.419307 1 As px - 11 0.269466 1 As pz - - Vector 9 Occ=1.000000D+00 E=-4.850240D+00 - MO Center= -1.1D-16, 2.4D-16, -7.5D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.061456 1 As py 7 0.424492 1 As py - 11 0.200935 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.514653D+00 - MO Center= 3.3D-17, 1.9D-16, -2.9D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.684939 1 As dyz 20 0.274191 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.514653D+00 - MO Center= 7.3D-17, -1.0D-16, 3.0D-16, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.557298 1 As dxz 19 0.382973 1 As dxy - 22 -0.307110 1 As dyz 18 -0.261450 1 As dxx - 21 0.257898 1 As dyy - - Vector 12 Occ=1.000000D+00 E=-1.514653D+00 - MO Center= 2.6D-16, -5.8D-17, 3.6D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.520561 1 As dxy 20 -0.565792 1 As dxz - 18 -0.278595 1 As dxx 21 0.270564 1 As dyy - - Vector 13 Occ=1.000000D+00 E=-1.514653D+00 - MO Center= 1.0D-16, 1.0D-16, 2.1D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.766173 1 As dxx 21 -0.769152 1 As dyy - 19 0.680142 1 As dxy 20 0.339768 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-1.514653D+00 - MO Center= 7.4D-18, -8.0D-17, -1.0D-16, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.989217 1 As dzz 18 -0.493846 1 As dxx - 21 -0.495371 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-5.165763D-01 - MO Center= -7.0D-16, -1.1D-15, 4.0D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.640410 1 As s 5 0.441485 1 As s - 3 -0.419911 1 As s - - Vector 16 Occ=1.000000D+00 E=-1.940985D-01 - MO Center= 1.0D-15, -6.6D-16, -8.3D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.730074 1 As px 14 -0.333090 1 As pz - 15 -0.299407 1 As px 9 -0.292569 1 As px - - Vector 17 Occ=1.000000D+00 E=-1.940985D-01 - MO Center= -7.5D-16, -4.2D-16, -7.2D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.721176 1 As py 14 0.321304 1 As pz - 16 -0.295758 1 As py 10 -0.289004 1 As py - - Vector 18 Occ=1.000000D+00 E=-1.940985D-01 - MO Center= -9.2D-16, 1.2D-15, -1.4D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.655576 1 As pz 13 -0.351940 1 As py - 12 0.300538 1 As px 17 -0.268855 1 As pz - 11 -0.262715 1 As pz - - Vector 19 Occ=0.000000D+00 E= 1.644453D-01 - MO Center= -9.3D-14, -9.0D-14, -5.2D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.088644 1 As s 4 -1.749063 1 As s - 24 -0.574956 1 As dxx 27 -0.574956 1 As dyy - 29 -0.574956 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.689744D-01 - MO Center= 7.1D-14, -1.4D-14, 5.4D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.005634 1 As px 12 0.901112 1 As px - 17 0.761542 1 As pz 14 0.682390 1 As pz - 9 -0.250904 1 As px 16 -0.196992 1 As py - 11 -0.190004 1 As pz 13 -0.176517 1 As py - - Vector 21 Occ=0.000000D+00 E= 1.689744D-01 - MO Center= 3.3D-14, 2.1D-14, -3.8D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.889354 1 As pz 14 0.796917 1 As pz - 15 -0.770524 1 As px 12 -0.690438 1 As px - 16 -0.495374 1 As py 13 -0.443886 1 As py - 11 -0.221892 1 As pz 9 0.192245 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.689744D-01 - MO Center= -1.1D-14, 8.3D-14, 3.6D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.160108 1 As py 13 1.039531 1 As py - 17 0.509073 1 As pz 14 0.456162 1 As pz - 10 -0.289445 1 As py 15 -0.158257 1 As px - - Vector 23 Occ=0.000000D+00 E= 3.559032D-01 - MO Center= 1.4D-15, 3.7D-16, 2.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.732436 1 As dxy 19 -0.434768 1 As dxy - 28 0.257179 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 3.559032D-01 - MO Center= -1.1D-16, 5.0D-16, -2.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.937448 1 As dyy 26 -0.661221 1 As dxz - 24 -0.472411 1 As dxx 29 -0.465037 1 As dzz - 21 -0.235260 1 As dyy 25 -0.191752 1 As dxy - 20 0.165938 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 3.559032D-01 - MO Center= 3.4D-16, 1.8D-17, -3.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.544899 1 As dxz 29 -0.472362 1 As dzz - 20 -0.387704 1 As dxz 27 0.367062 1 As dyy - - Vector 26 Occ=0.000000D+00 E= 3.559032D-01 - MO Center= 7.6D-16, 1.6D-16, 2.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.862789 1 As dxx 29 -0.737618 1 As dzz - 26 -0.516132 1 As dxz 28 -0.465441 1 As dyz - 18 -0.216523 1 As dxx 25 0.186664 1 As dxy - 23 0.185111 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 3.559032D-01 - MO Center= -5.2D-16, 4.4D-16, 1.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.681556 1 As dyz 22 -0.421999 1 As dyz - 29 -0.241964 1 As dzz 25 -0.227416 1 As dxy - 24 0.222178 1 As dxx 26 -0.173851 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.137618D+00 - MO Center= 7.9D-17, -2.1D-17, 3.0D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.452488 1 As s 24 -1.822864 1 As dxx - 27 -1.822864 1 As dyy 29 -1.822864 1 As dzz - 4 0.762263 1 As s 3 -0.629501 1 As s - 2 0.180894 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.761201D+01 - MO Center= 1.9D-17, -1.3D-17, -5.2D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.662099 1 As px 8 -0.611874 1 As pz - 7 -0.416050 1 As py - - Vector 6 Occ=1.000000D+00 E=-6.732817D+00 - MO Center= -1.6D-16, -5.4D-17, -2.4D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.129792 1 As s 2 -0.488472 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.843336D+00 - MO Center= -7.6D-17, -5.3D-19, 3.0D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.063424 1 As pz 8 0.425215 1 As pz - 9 0.163402 1 As px - - Vector 8 Occ=1.000000D+00 E=-4.843336D+00 - MO Center= -4.7D-17, 1.2D-16, -8.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.846227 1 As py 9 -0.646052 1 As px - 7 0.338368 1 As py 6 -0.258327 1 As px - 11 0.201376 1 As pz - - Vector 9 Occ=1.000000D+00 E=-4.843336D+00 - MO Center= 9.1D-17, -2.4D-17, -1.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.854372 1 As px 10 0.664433 1 As py - 6 0.341625 1 As px 7 0.265676 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.502860D+00 - MO Center= 1.3D-17, 1.6D-16, -1.6D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.635361 1 As dyz 19 -0.412940 1 As dxy - 20 -0.319082 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.502860D+00 - MO Center= 2.4D-17, -9.6D-18, 1.9D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.678943 1 As dxz 22 0.297186 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.502860D+00 - MO Center= -1.3D-16, -3.5D-17, -4.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.657104 1 As dxy 22 0.428699 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.502860D+00 - MO Center= 1.1D-16, 3.3D-19, -2.3D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.894276 1 As dxx 23 -0.814687 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.502860D+00 - MO Center= -8.0D-17, 2.3D-17, 5.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.982798 1 As dyy 23 -0.563340 1 As dzz - 18 -0.419458 1 As dxx 20 -0.151378 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-4.106971D-01 - MO Center= -1.3D-15, -2.2D-15, 5.9D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.649331 1 As s 5 0.520358 1 As s - 3 -0.445630 1 As s - - Vector 16 Occ=0.000000D+00 E=-8.727272D-02 - MO Center= -1.3D-16, -7.9D-16, 5.1D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.658506 1 As px 15 -0.358797 1 As px - 14 0.317221 1 As pz 9 -0.269703 1 As px - 17 -0.172842 1 As pz - - Vector 17 Occ=0.000000D+00 E=-8.727272D-02 - MO Center= 1.3D-15, 4.7D-15, -3.7D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.504758 1 As pz 13 -0.442610 1 As py - 12 -0.302105 1 As px 17 -0.275025 1 As pz - 16 0.241162 1 As py 11 -0.206733 1 As pz - 10 0.181279 1 As py 15 0.164606 1 As px - - Vector 18 Occ=0.000000D+00 E=-8.727272D-02 - MO Center= -3.9D-15, 7.1D-15, 9.0D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.581684 1 As py 14 0.431905 1 As pz - 16 -0.316939 1 As py 10 -0.238239 1 As py - 17 -0.235330 1 As pz 11 -0.176894 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.307286D-01 - MO Center= 5.7D-14, -1.0D-14, -6.1D-16, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.237309 1 As px 12 1.170137 1 As px - 9 -0.330175 1 As px 16 -0.215444 1 As py - 13 -0.203748 1 As py - - Vector 20 Occ=0.000000D+00 E= 2.307286D-01 - MO Center= -9.6D-15, -5.7D-14, 1.8D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.180451 1 As py 13 1.116366 1 As py - 17 -0.378251 1 As pz 14 -0.357716 1 As pz - 10 -0.315002 1 As py 15 0.202298 1 As px - 12 0.191315 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.307286D-01 - MO Center= 1.2D-14, 6.0D-14, 1.9D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.197613 1 As pz 14 1.132596 1 As pz - 16 0.370920 1 As py 13 0.350783 1 As py - 11 -0.319582 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.324760D-01 - MO Center= -5.8D-14, 7.7D-15, -2.1D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.131418 1 As s 4 -1.735556 1 As s - 24 -0.598876 1 As dxx 27 -0.598876 1 As dyy - 29 -0.598876 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.787334D-01 - MO Center= -8.1D-16, -1.5D-16, -8.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.303590 1 As dxz 25 -1.138419 1 As dxy - 20 -0.316431 1 As dxz 19 0.276338 1 As dxy - 29 0.184090 1 As dzz 27 -0.178310 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 4.787334D-01 - MO Center= -9.7D-17, 2.0D-16, -4.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.251410 1 As dxy 26 1.072846 1 As dxz - 28 0.603273 1 As dyz 19 -0.303765 1 As dxy - 20 -0.260421 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 4.787334D-01 - MO Center= 4.1D-15, -4.1D-15, -6.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.432564 1 As dyz 27 -0.514774 1 As dyy - 26 -0.412464 1 As dxz 24 0.381764 1 As dxx - 22 -0.347738 1 As dyz 25 -0.221697 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 4.787334D-01 - MO Center= 4.0D-17, -1.5D-15, -3.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.937431 1 As dxx 29 -0.640792 1 As dzz - 28 -0.465272 1 As dyz 26 0.323015 1 As dxz - 27 -0.296639 1 As dyy 25 0.229738 1 As dxy - 18 -0.227550 1 As dxx 23 0.155545 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 4.787334D-01 - MO Center= 1.1D-16, -4.0D-15, 3.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.808720 1 As dyy 29 -0.759391 1 As dzz - 28 0.702938 1 As dyz 25 -0.405484 1 As dxy - 21 -0.196307 1 As dyy 23 0.184333 1 As dzz - 22 -0.170630 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.216796D+00 - MO Center= -1.0D-16, -1.9D-16, -3.3D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.404694 1 As s 24 -1.815473 1 As dxx - 27 -1.815473 1 As dyy 29 -1.815473 1 As dzz - 4 0.767936 1 As s 3 -0.619765 1 As s - 2 0.178958 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 9 8 10 - overlap 1.000 1.000 0.860 0.852 0.981 1.000 0.920 0.764 0.840 0.889 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 17 18 16 22 19 - overlap 0.864 0.815 0.733 0.821 1.000 0.659 0.912 0.738 1.000 0.796 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 20 20 24 27 23 26 25 28 29 - overlap 0.671 0.713 0.731 0.710 0.532 0.873 0.836 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7509 (Exact = 3.7500) - - - Task times cpu: 6.8s wall: 6.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA11 Exchange (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 73.4 - Time prior to 1st pass: 73.4 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2231.8298226308 -2.23D+03 1.78D-02 1.96D-01 74.5 - 9.61D-03 1.91D-01 - d= 0,ls=0.0,diis 2 -2231.8477015566 -1.79D-02 1.25D-02 6.29D-03 75.5 - 4.93D-03 4.65D-03 - d= 0,ls=0.0,diis 3 -2231.8497934285 -2.09D-03 5.18D-03 4.82D-03 76.5 - 2.02D-03 3.77D-03 - d= 0,ls=0.0,diis 4 -2231.8529685601 -3.18D-03 2.94D-04 2.80D-05 77.6 - 1.47D-03 1.73D-04 - d= 0,ls=0.0,diis 5 -2231.8530569726 -8.84D-05 2.33D-05 6.74D-06 78.6 - 5.74D-04 2.17D-04 - Resetting Diis - d= 0,ls=0.0,diis 6 -2231.8530252719 3.17D-05 1.17D-04 4.87D-06 79.6 - 2.54D-03 2.11D-04 - d= 0,ls=0.0,diis 7 -2231.8528718300 1.53D-04 4.19D-04 7.04D-06 80.6 - 1.91D-03 3.17D-04 - d= 0,ls=0.0,diis 8 -2231.8529860840 -1.14D-04 3.92D-04 6.47D-06 81.7 - 2.39D-03 1.39D-04 - d= 0,ls=0.0,diis 9 -2231.8531139019 -1.28D-04 8.16D-04 2.00D-05 82.7 - 2.52D-02 3.15D-04 - d= 0,ls=0.0,diis 10 -2231.8500552446 3.06D-03 5.76D-05 9.22D-05 83.7 - 5.05D-04 1.50D-02 - d= 0,ls=0.0,diis 11 -2231.8502903852 -2.35D-04 3.41D-04 9.38D-05 84.7 - 2.03D-02 1.35D-02 - d= 0,ls=0.0,diis 12 -2231.8534383746 -3.15D-03 1.79D-04 1.41D-07 85.8 - 9.57D-03 2.30D-04 - d= 0,ls=0.0,diis 13 -2231.8536424743 -2.04D-04 1.81D-04 5.07D-06 86.8 - 9.97D-03 7.92D-04 - d= 0,ls=0.0,diis 14 -2231.8533734765 2.69D-04 1.52D-04 2.68D-06 87.8 - 6.60D-03 1.11D-03 - d= 0,ls=0.0,diis 15 -2231.8537072965 -3.34D-04 1.37D-04 5.91D-08 88.9 - 9.25D-03 5.40D-05 - d= 0,ls=0.0,diis 16 -2231.8533708496 3.36D-04 1.12D-04 1.90D-06 89.9 - 8.02D-03 1.00D-03 - d= 0,ls=0.0,diis 17 -2231.8537389660 -3.68D-04 4.50D-06 1.93D-08 90.9 - 1.49D-04 3.54D-05 - d= 0,ls=0.0,diis 18 -2231.8537391543 -1.88D-07 2.51D-05 4.55D-09 91.9 - 1.52D-03 1.79D-05 - d= 0,ls=0.0,diis 19 -2231.8537508413 -1.17D-05 1.42D-06 4.40D-09 93.0 - 5.89D-05 1.06D-06 - d= 0,ls=0.0,diis 20 -2231.8537509374 -9.61D-08 2.02D-06 1.72D-10 94.0 - 1.26D-04 1.57D-07 - d= 0,ls=0.0,diis 21 -2231.8537510329 -9.54D-08 9.06D-08 1.98D-12 95.0 - 5.07D-06 5.65D-10 - - - Total DFT energy = -2231.853751032894 - One electron energy = -3109.902148103559 - Coulomb energy = 957.338207272156 - Exchange-Corr. energy = -79.289810201491 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000013475 - - Total iterative time = 21.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.766227D+01 - MO Center= -6.1D-18, -2.1D-17, 5.5D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.901996 1 As py 6 0.388515 1 As px - - Vector 6 Occ=1.000000D+00 E=-6.741593D+00 - MO Center= 3.1D-17, 1.3D-16, 9.2D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.127789 1 As s 2 -0.487955 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.861576D+00 - MO Center= -9.1D-17, -2.4D-16, -7.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.080090 1 As py 7 0.431792 1 As py - - Vector 8 Occ=1.000000D+00 E=-4.861576D+00 - MO Center= -4.5D-17, -9.0D-18, -1.1D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.793937 1 As pz 9 0.733024 1 As px - 8 0.317395 1 As pz 6 0.293044 1 As px - - Vector 9 Occ=1.000000D+00 E=-4.861576D+00 - MO Center= 4.4D-17, 2.0D-16, -3.3D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.793553 1 As px 11 -0.735105 1 As pz - 6 0.317242 1 As px 8 -0.293876 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.529739D+00 - MO Center= -6.1D-17, -1.8D-16, 1.7D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.942354 1 As dyy 18 -0.726436 1 As dxx - 23 -0.215918 1 As dzz - - Vector 11 Occ=1.000000D+00 E=-1.529739D+00 - MO Center= 3.8D-17, 4.0D-17, -5.1D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.391243 1 As dxz 22 0.988401 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.529739D+00 - MO Center= 5.9D-17, -7.4D-17, -8.4D-18, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.396861 1 As dyz 20 -0.978372 1 As dxz - 19 0.158421 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.529739D+00 - MO Center= 1.6D-16, -1.8D-16, -1.1D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.694059 1 As dxy 20 0.201720 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-1.529739D+00 - MO Center= 9.6D-17, -5.3D-17, 5.0D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.963148 1 As dzz 18 -0.665094 1 As dxx - 21 -0.298054 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-5.305747D-01 - MO Center= 1.6D-15, -6.2D-16, -2.1D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.663210 1 As s 5 0.445216 1 As s - 3 -0.434683 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.027254D-01 - MO Center= 5.5D-16, -4.4D-16, 8.7D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.567466 1 As pz 12 0.455870 1 As px - 13 0.313457 1 As py 17 -0.243561 1 As pz - 11 -0.228992 1 As pz 15 -0.195663 1 As px - 9 -0.183959 1 As px - - Vector 17 Occ=1.000000D+00 E=-2.027254D-01 - MO Center= -4.0D-15, 3.3D-15, 6.5D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.671300 1 As py 12 -0.419911 1 As px - 16 -0.288128 1 As py 10 -0.270892 1 As py - 15 0.180230 1 As px 9 0.169448 1 As px - - Vector 18 Occ=1.000000D+00 E=-2.027254D-01 - MO Center= 7.4D-15, 1.3D-14, -3.8D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.552225 1 As pz 12 -0.493910 1 As px - 13 -0.281409 1 As py 17 -0.237020 1 As pz - 11 -0.222841 1 As pz 15 0.211990 1 As px - 9 0.199309 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.301034D-01 - MO Center= 1.1D-15, -1.3D-14, -1.4D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.257763 1 As py 13 1.136428 1 As py - 10 -0.318168 1 As py 17 0.157933 1 As pz - - Vector 20 Occ=0.000000D+00 E= 1.301034D-01 - MO Center= -2.2D-15, 4.1D-15, -3.3D-14, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.261781 1 As pz 14 1.140059 1 As pz - 11 -0.319184 1 As pz - - Vector 21 Occ=0.000000D+00 E= 1.301034D-01 - MO Center= 8.4D-15, 5.3D-16, -1.7D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.264382 1 As px 12 1.142409 1 As px - 9 -0.319842 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.588593D-01 - MO Center= -8.3D-15, 8.7D-15, 3.5D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.051070 1 As s 4 -1.750252 1 As s - 24 -0.552921 1 As dxx 27 -0.552921 1 As dyy - 29 -0.552921 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 3.538125D-01 - MO Center= -2.4D-15, -6.2D-16, 1.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.312039 1 As dxz 27 -0.572968 1 As dyy - 25 -0.536628 1 As dxy 28 -0.355258 1 As dyz - 20 -0.330819 1 As dxz 29 0.322963 1 As dzz - 24 0.250005 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 3.538125D-01 - MO Center= 6.3D-16, -3.4D-15, -5.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 0.898247 1 As dxz 25 0.858742 1 As dxy - 29 -0.692850 1 As dzz 27 0.444005 1 As dyy - 28 -0.321446 1 As dyz 24 0.248845 1 As dxx - 20 -0.226485 1 As dxz 19 -0.216524 1 As dxy - 23 0.174696 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 3.538125D-01 - MO Center= -1.4D-15, -2.1D-17, 1.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.903064 1 As dxx 28 0.600205 1 As dyz - 27 -0.584036 1 As dyy 26 -0.434499 1 As dxz - 29 -0.319028 1 As dzz 25 0.244925 1 As dxy - 18 -0.227699 1 As dxx 22 -0.151336 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 3.538125D-01 - MO Center= -2.7D-15, -1.3D-14, 8.8D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.181973 1 As dxy 28 -0.929586 1 As dyz - 29 0.451847 1 As dzz 27 -0.412498 1 As dyy - 26 -0.336000 1 As dxz 19 -0.298024 1 As dxy - 22 0.234387 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 3.538125D-01 - MO Center= 6.8D-16, 9.6D-16, 2.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.293025 1 As dyz 25 0.802103 1 As dxy - 26 0.543917 1 As dxz 29 0.389423 1 As dzz - 22 -0.326024 1 As dyz 24 -0.316927 1 As dxx - 19 -0.202243 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.110921D+00 - MO Center= 2.1D-16, 3.7D-16, 2.7D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.486988 1 As s 24 -1.830901 1 As dxx - 27 -1.830901 1 As dyy 29 -1.830901 1 As dzz - 4 0.736029 1 As s 3 -0.621638 1 As s - 2 0.178838 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.765876D+01 - MO Center= -4.2D-17, -2.0D-17, -3.0D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.811765 1 As px 8 0.566639 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.732415D+00 - MO Center= -2.1D-16, -1.0D-16, -1.7D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.129562 1 As s 2 -0.488074 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.851335D+00 - MO Center= 1.8D-16, -3.1D-16, -8.1D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.081152 1 As px 6 0.432160 1 As px - - Vector 8 Occ=1.000000D+00 E=-4.851335D+00 - MO Center= 1.5D-16, 1.0D-16, 1.7D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.004120 1 As py 11 0.404135 1 As pz - 7 0.401369 1 As py 8 0.161542 1 As pz - - Vector 9 Occ=1.000000D+00 E=-4.851335D+00 - MO Center= 2.4D-17, 9.0D-17, -7.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.002813 1 As pz 10 -0.405154 1 As py - 8 0.400847 1 As pz 7 -0.161949 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.516336D+00 - MO Center= 2.1D-17, 6.3D-17, -3.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.959911 1 As dyy 18 -0.677545 1 As dxx - 23 -0.282367 1 As dzz - - Vector 11 Occ=1.000000D+00 E=-1.516336D+00 - MO Center= 9.2D-19, -1.0D-17, -7.9D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.675122 1 As dxz 22 0.316974 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.516336D+00 - MO Center= -4.3D-17, -7.3D-18, -9.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.573824 1 As dyz 19 0.633351 1 As dxy - 20 -0.246364 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.516336D+00 - MO Center= -8.1D-18, -9.7D-17, -3.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.555682 1 As dxy 22 -0.602364 1 As dyz - 20 0.243544 1 As dxz 23 0.160668 1 As dzz - 18 -0.158094 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.516336D+00 - MO Center= -1.0D-16, -3.0D-17, -1.5D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.934495 1 As dzz 18 -0.702834 1 As dxx - 19 -0.312810 1 As dxy 21 -0.231662 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-4.421954D-01 - MO Center= 1.3D-15, -5.2D-16, -8.0D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.753022 1 As s 4 0.629033 1 As s - 3 -0.474047 1 As s 2 0.151570 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.192322D-01 - MO Center= 3.5D-15, -2.2D-15, -1.7D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.572013 1 As px 15 -0.447554 1 As px - 13 -0.265568 1 As py 9 -0.246159 1 As px - 16 0.207786 1 As py - - Vector 17 Occ=0.000000D+00 E=-1.192322D-01 - MO Center= -2.5D-15, -2.5D-15, -1.2D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.608506 1 As pz 17 -0.476107 1 As pz - 11 -0.261864 1 As pz 12 0.161188 1 As px - - Vector 18 Occ=0.000000D+00 E=-1.192322D-01 - MO Center= 9.1D-16, -4.7D-16, -5.8D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.570732 1 As py 16 -0.446552 1 As py - 10 -0.245608 1 As py 12 0.235026 1 As px - 15 -0.183889 1 As px 14 -0.165668 1 As pz - - Vector 19 Occ=0.000000D+00 E= 7.315367D-02 - MO Center= 2.7D-16, 3.9D-15, 2.0D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.150441 1 As s 4 -1.759097 1 As s - 24 -0.615066 1 As dxx 27 -0.615066 1 As dyy - 29 -0.615066 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.065306D-01 - MO Center= 9.0D-17, 1.9D-15, 2.2D-16, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.228222 1 As py 16 1.205735 1 As py - 10 -0.355209 1 As py 14 -0.173615 1 As pz - 17 -0.170436 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.065306D-01 - MO Center= 1.5D-15, -1.8D-16, -2.4D-15, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.087461 1 As pz 17 1.067552 1 As pz - 12 -0.589909 1 As px 15 -0.579109 1 As px - 11 -0.314500 1 As pz 9 0.170605 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.065306D-01 - MO Center= -3.1D-15, -4.7D-16, -1.3D-15, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.091182 1 As px 15 1.071204 1 As px - 14 0.575892 1 As pz 17 0.565348 1 As pz - 9 -0.315576 1 As px 11 -0.166551 1 As pz - - Vector 23 Occ=0.000000D+00 E= 5.021970D-01 - MO Center= -5.1D-16, 9.0D-16, 3.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.917727 1 As dyy 26 0.540313 1 As dxz - 25 -0.536767 1 As dxy 29 -0.465211 1 As dzz - 24 -0.452516 1 As dxx 21 -0.225524 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 5.021970D-01 - MO Center= -3.0D-16, -2.3D-16, -2.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.562424 1 As dxy 24 -0.425604 1 As dxx - 19 -0.383953 1 As dxy 27 0.355981 1 As dyy - 26 -0.246730 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 5.021970D-01 - MO Center= 3.6D-16, 1.8D-16, 1.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.777891 1 As dxx 29 -0.778698 1 As dzz - 25 0.556704 1 As dxy 28 0.501253 1 As dyz - 26 0.378781 1 As dxz 18 -0.191161 1 As dxx - 23 0.191359 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 5.021970D-01 - MO Center= -1.7D-16, 7.5D-16, 7.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.658350 1 As dyz 22 -0.407526 1 As dyz - 29 0.338324 1 As dzz 24 -0.213926 1 As dxx - 26 0.152780 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 5.021970D-01 - MO Center= -7.2D-16, 2.8D-16, 9.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.614927 1 As dxz 20 -0.396855 1 As dxz - 28 -0.324570 1 As dyz 29 0.316921 1 As dzz - 25 0.292683 1 As dxy 27 -0.241081 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.301580D+00 - MO Center= -8.8D-18, -7.5D-16, -2.7D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.321932 1 As s 24 -1.793449 1 As dxx - 27 -1.793449 1 As dyy 29 -1.793449 1 As dzz - 4 0.741246 1 As s 3 -0.661933 1 As s - 2 0.168013 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 8 9 7 10 - overlap 1.000 1.000 0.726 0.820 0.871 1.000 0.935 0.732 0.770 0.996 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 17 16 18 20 21 - overlap 0.908 0.864 0.939 0.991 0.998 0.888 0.813 0.721 0.957 0.815 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 27 25 25 23 26 28 29 - overlap 0.850 0.998 0.806 0.679 0.695 0.669 0.832 0.998 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7547 (Exact = 3.7500) - - - Task times cpu: 22.2s wall: 22.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.40150000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X Exchange (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 95.6 - Time prior to 1st pass: 95.6 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2231.9919262214 -2.23D+03 1.27D-02 8.88D-02 96.7 - 4.03D-03 7.77D-02 - d= 0,ls=0.0,diis 2 -2232.0044559804 -1.25D-02 2.44D-03 8.65D-04 97.7 - 2.28D-03 6.70D-04 - d= 0,ls=0.0,diis 3 -2232.0049865327 -5.31D-04 7.20D-04 1.51D-04 98.7 - 4.02D-04 1.29D-04 - d= 0,ls=0.0,diis 4 -2232.0050593512 -7.28D-05 5.70D-05 5.70D-07 99.8 - 1.89D-04 1.35D-06 - d= 0,ls=0.0,diis 5 -2232.0050606649 -1.31D-06 1.29D-05 9.59D-09 100.8 - 6.62D-05 9.79D-08 - d= 0,ls=0.0,diis 6 -2232.0050607565 -9.16D-08 9.77D-07 1.19D-10 101.8 - 1.76D-06 8.44D-11 - - - Total DFT energy = -2232.005060756486 - One electron energy = -3110.656214102859 - Coulomb energy = 958.134401946173 - Exchange-Corr. energy = -79.483248599800 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000012467 - - Total iterative time = 6.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.869463D+01 - MO Center= 7.5D-16, 8.7D-16, 1.6D-16, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.742013 1 As py 6 0.620641 1 As px - 8 0.223392 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.281604D+00 - MO Center= -5.3D-18, -4.0D-18, -8.4D-14, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.141865 1 As s 2 -0.487284 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.295578D+00 - MO Center= -6.4D-15, -5.5D-15, -2.8D-14, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.811378 1 As px 10 0.706625 1 As py - 6 0.324632 1 As px 7 0.282720 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.295578D+00 - MO Center= 6.3D-15, 5.5D-15, 4.2D-14, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.075943 1 As pz 8 0.430484 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.295578D+00 - MO Center= -6.0D-17, 3.0D-18, -2.9D-14, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.817067 1 As py 9 -0.711692 1 As px - 7 0.326908 1 As py 6 -0.284747 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.778791D+00 - MO Center= -3.1D-16, 4.0D-16, 1.6D-14, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.708040 1 As dxz 22 0.157444 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.778791D+00 - MO Center= -3.9D-15, -3.4D-18, 1.1D-15, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.652447 1 As dxy 22 -0.441320 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.778791D+00 - MO Center= 3.8D-15, -5.1D-16, 1.5D-14, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.628497 1 As dyz 19 0.455837 1 As dxy - 20 -0.157100 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.778791D+00 - MO Center= 3.3D-16, 6.2D-17, 1.6D-14, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.845635 1 As dyy 23 -0.846780 1 As dzz - 22 0.271081 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-1.778791D+00 - MO Center= 1.6D-16, 7.6D-17, 5.3D-15, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.990665 1 As dxx 21 -0.495921 1 As dyy - 23 -0.494743 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-6.425001D-01 - MO Center= 2.1D-16, 2.4D-16, -2.9D-12, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.626165 1 As s 5 0.454306 1 As s - 3 -0.413507 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.668993D-01 - MO Center= 3.8D-14, 3.3D-13, -1.3D-12, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.794484 1 As py 16 -0.323215 1 As py - 10 -0.316804 1 As py - - Vector 17 Occ=1.000000D+00 E=-2.668993D-01 - MO Center= 1.6D-13, -3.5D-13, 1.7D-12, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.797987 1 As pz 17 -0.324640 1 As pz - 11 -0.318201 1 As pz - - Vector 18 Occ=1.000000D+00 E=-2.668993D-01 - MO Center= -2.0D-13, 2.1D-14, -1.3D-12, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.798090 1 As px 15 -0.324682 1 As px - 9 -0.318242 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.021181D-01 - MO Center= 2.0D-13, 3.1D-13, -3.0D-11, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.186892 1 As s 4 -1.725965 1 As s - 24 -0.629798 1 As dxx 27 -0.629798 1 As dyy - 29 -0.629798 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.039089D-01 - MO Center= 1.6D-13, -1.2D-14, 3.0D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.277210 1 As pz 14 1.142804 1 As pz - 11 -0.316736 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.039089D-01 - MO Center= 4.2D-15, -2.9D-13, 1.3D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.277097 1 As py 13 1.142703 1 As py - 10 -0.316708 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.039089D-01 - MO Center= -3.7D-13, -5.4D-15, 1.4D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.277078 1 As px 12 1.142686 1 As px - 9 -0.316704 1 As px - - Vector 23 Occ=0.000000D+00 E= 4.261982D-01 - MO Center= -8.1D-14, 4.5D-13, 3.3D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.463611 1 As dxy 26 0.715425 1 As dxz - 28 -0.437646 1 As dyz 19 -0.358601 1 As dxy - 27 -0.303526 1 As dyy 29 0.190170 1 As dzz - 20 -0.175287 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 4.261982D-01 - MO Center= -3.8D-14, 3.1D-13, 6.4D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.975752 1 As dxx 29 -0.599227 1 As dzz - 28 -0.387073 1 As dyz 27 -0.376526 1 As dyy - 18 -0.239070 1 As dxx 26 -0.213369 1 As dxz - 25 -0.163041 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 4.261982D-01 - MO Center= 1.7D-13, -3.4D-13, 1.1D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.619198 1 As dyz 22 -0.396722 1 As dyz - 27 -0.349423 1 As dyy 26 0.283640 1 As dxz - 24 0.274767 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 4.261982D-01 - MO Center= 2.9D-13, -5.1D-13, 9.0D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.460940 1 As dxz 25 -0.907100 1 As dxy - 20 -0.357947 1 As dxz 28 -0.277447 1 As dyz - 19 0.222250 1 As dxy 27 -0.169600 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 4.261982D-01 - MO Center= -3.4D-13, 8.5D-14, 1.2D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.811075 1 As dyy 29 -0.790876 1 As dzz - 26 0.596365 1 As dxz 25 0.342081 1 As dxy - 28 0.296088 1 As dyz 21 -0.198722 1 As dyy - 23 0.193773 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.234437D+00 - MO Center= -6.6D-17, -2.0D-16, -2.1D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.367376 1 As s 24 -1.808877 1 As dxx - 27 -1.808877 1 As dyy 29 -1.808877 1 As dzz - 4 0.822880 1 As s 3 -0.604649 1 As s - 2 0.186186 1 As s 18 -0.153891 1 As dxx - 21 -0.153891 1 As dyy 23 -0.153891 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.868833D+01 - MO Center= 8.6D-18, -4.8D-16, 1.7D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.975017 1 As py 8 -0.185281 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.270828D+00 - MO Center= 5.4D-17, 1.0D-16, -1.8D-14, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.141738 1 As s 2 -0.487529 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.281569D+00 - MO Center= -1.8D-15, 2.6D-15, 6.9D-15, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.064475 1 As pz 8 0.425883 1 As pz - 10 0.167286 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.281569D+00 - MO Center= 1.6D-15, -2.8D-15, -8.7D-15, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.925544 1 As py 9 -0.526192 1 As px - 7 0.370298 1 As py 6 -0.210523 1 As px - 11 -0.204091 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.281569D+00 - MO Center= 1.9D-16, 1.5D-16, -9.2D-15, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.940326 1 As px 10 0.539024 1 As py - 6 0.376212 1 As px 7 0.215657 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.765071D+00 - MO Center= -5.3D-16, -4.4D-15, 3.4D-14, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.700241 1 As dxz 19 -0.221976 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.765071D+00 - MO Center= -1.0D-14, 4.7D-15, 4.1D-15, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.615175 1 As dxy 22 -0.534305 1 As dyz - 20 0.252917 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.765071D+00 - MO Center= 1.1D-14, -7.2D-16, 3.1D-14, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.628496 1 As dyz 19 0.547603 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.765071D+00 - MO Center= -3.9D-17, -9.3D-17, 3.5D-14, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.859987 1 As dyy 23 -0.859127 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.765071D+00 - MO Center= 1.6D-16, 4.3D-16, 1.2D-14, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.992927 1 As dxx 21 -0.495980 1 As dyy - 23 -0.496947 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-4.832438D-01 - MO Center= 6.6D-16, 3.8D-16, 5.8D-12, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.617261 1 As s 5 0.504438 1 As s - 3 -0.440999 1 As s - - Vector 16 Occ=0.000000D+00 E=-4.219326D-02 - MO Center= 3.1D-17, 1.4D-16, -3.3D-12, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.674334 1 As pz 17 -0.464956 1 As pz - 11 -0.283069 1 As pz - - Vector 17 Occ=0.000000D+00 E=-4.219326D-02 - MO Center= -2.1D-16, -1.1D-15, 8.2D-13, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.661324 1 As py 16 -0.455986 1 As py - 10 -0.277608 1 As py - - Vector 18 Occ=0.000000D+00 E=-4.219326D-02 - MO Center= 1.4D-15, -1.0D-15, 8.2D-13, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.661324 1 As px 15 -0.455986 1 As px - 9 -0.277608 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.852967D-01 - MO Center= 3.2D-14, 2.9D-14, 4.2D-10, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.099933 1 As s 4 -1.753373 1 As s - 24 -0.584076 1 As dxx 27 -0.584076 1 As dyy - 29 -0.584076 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.998433D-01 - MO Center= -1.0D-15, 1.2D-15, -4.2D-10, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.233763 1 As pz 14 1.223952 1 As pz - 11 -0.349248 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.998433D-01 - MO Center= -7.5D-16, -3.0D-14, 7.2D-14, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.233374 1 As py 13 1.223567 1 As py - 10 -0.349138 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.998433D-01 - MO Center= -3.0D-14, 7.2D-16, 7.2D-14, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.233374 1 As px 12 1.223567 1 As px - 9 -0.349138 1 As px - - Vector 23 Occ=0.000000D+00 E= 5.331264D-01 - MO Center= 3.6D-16, -9.5D-16, -1.2D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.993541 1 As dzz 27 -0.701931 1 As dyy - 24 -0.291610 1 As dxx 23 -0.234585 1 As dzz - 21 0.165733 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 5.331264D-01 - MO Center= 5.5D-14, 1.7D-13, -8.9D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.436125 1 As dyz 26 -0.979973 1 As dxz - 22 -0.339084 1 As dyz 20 0.231381 1 As dxz - 24 0.179714 1 As dxx - - Vector 25 Occ=0.000000D+00 E= 5.331264D-01 - MO Center= -1.7D-13, -9.3D-14, -1.2D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.933201 1 As dxx 27 -0.707093 1 As dyy - 26 0.426100 1 As dxz 25 0.307268 1 As dxy - 29 -0.226108 1 As dzz 18 -0.220338 1 As dxx - 21 0.166952 1 As dyy - - Vector 26 Occ=0.000000D+00 E= 5.331264D-01 - MO Center= 5.6D-14, 1.2D-13, -1.9D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.730975 1 As dxy 19 -0.408701 1 As dxy - 26 -0.200504 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 5.331264D-01 - MO Center= 5.6D-14, -1.9D-13, -8.8D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.395604 1 As dxz 28 1.019098 1 As dyz - 20 -0.329516 1 As dxz 22 -0.240619 1 As dyz - 25 0.190919 1 As dxy 24 -0.180603 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.306853D+00 - MO Center= 8.9D-17, -1.6D-16, -4.0D-12, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.438546 1 As s 24 -1.824294 1 As dxx - 27 -1.824294 1 As dyy 29 -1.824294 1 As dzz - 4 0.776052 1 As s 3 -0.598064 1 As s - 2 0.181873 1 As s 18 -0.157428 1 As dxx - 21 -0.157428 1 As dyy 23 -0.157428 1 As dzz - + alpha - beta orbital overlaps ----------------------------- @@ -10903,38 +7763,145 @@ set dft:direct F alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 9 7 8 10 - overlap 1.000 1.000 0.827 0.728 0.676 1.000 0.972 0.977 0.963 0.988 + overlap 1.000 1.000 0.914 0.846 0.820 1.000 0.763 0.798 0.957 0.987 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 17 16 18 19 20 - overlap 0.984 0.982 0.981 1.000 1.000 0.985 0.986 0.988 1.000 0.994 + beta 14 13 11 12 15 16 17 18 19 21 + overlap 0.627 0.888 0.688 0.914 1.000 0.730 0.822 0.855 1.000 0.839 alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 26 25 24 26 23 28 29 - overlap 0.993 0.993 0.753 0.806 0.716 0.597 0.861 1.000 1.000 + beta 20 22 24 23 26 25 27 28 29 + overlap 0.750 0.641 0.877 0.887 0.818 0.937 0.787 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7506 (Exact = 3.7500) - - - Task times cpu: 6.8s wall: 6.8s + = 3.7508 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.84E-4 2.88E-4 2.89E-4 4.82E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft: xc 6 6 6 0.46 0.46 0.46 0.46 0.46 0.46 7.73E-2 0.0 0.0 0.0 +dft:xcrho 54 63 72 0.11 0.11 0.11 0.11 0.11 0.12 1.63E-3 0.0 0.0 0.0 +dft:tabcd 54 63 72 0.15 0.16 0.16 0.16 0.16 0.16 2.27E-3 0.0 0.0 0.0 +dft:ebf 54 63 72 4.80E-2 4.95E-2 5.00E-2 4.55E-2 4.64E-2 4.70E-2 6.53E-4 0.0 0.0 0.0 +dft:excf 54 63 72 1.40E-2 1.50E-2 1.60E-2 1.41E-2 1.49E-2 1.58E-2 2.20E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 1.77E-3 1.78E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.71E-5 5.08E-5 8.46E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.75E-3 3.00E-3 4.78E-3 4.78E-3 4.79E-3 7.98E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.46 0.46 0.46 0.46 0.46 0.46 7.74E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.25E-3 3.00E-3 3.67E-3 3.77E-3 3.82E-3 4.20E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 1.02E-2 1.30E-2 1.29E-2 1.30E-2 1.30E-2 1.30E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.60 0.61 0.62 0.62 0.62 0.62 0.62 0.0 0.0 0.0 +dft:total 1 1 1 0.62 0.63 0.64 0.64 0.64 0.64 0.64 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.01D-04s + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F T F F 0.000000 1.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -10947,17 +7914,25 @@ set dft:direct F Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 30 + This is a Direct SCF calculation. AO basis - number of functions: 29 number of shells: 11 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + LC-BNL 2007 Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.50 + Short-Range HF : F + Grid Information ---------------- Grid used for XC integration: medium @@ -10969,7 +7944,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10984,7 +7959,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -10993,17 +7968,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 revPBE Exchange (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -11012,455 +7982,1171 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 6.3 + Time prior to 1st pass: 6.3 - Time after variat. SCF: 102.4 - Time prior to 1st pass: 102.4 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2233.6141166036 -2.23D+03 1.66D-02 8.33D-02 103.4 - 7.40D-03 7.31D-02 - d= 0,ls=0.0,diis 2 -2233.6295321934 -1.54D-02 6.92D-03 2.58D-03 104.4 - 4.46D-03 1.22D-03 - d= 0,ls=0.0,diis 3 -2233.6311743439 -1.64D-03 2.23D-03 9.94D-04 105.4 - 1.28D-03 5.69D-04 - d= 0,ls=0.0,diis 4 -2233.6317866463 -6.12D-04 9.21D-05 4.55D-06 106.4 - 7.72D-05 4.79D-06 - d= 0,ls=0.0,diis 5 -2233.6317880897 -1.44D-06 2.90D-06 1.63D-09 107.4 - 3.99D-06 9.71D-10 - d= 0,ls=0.0,diis 6 -2233.6317880910 -1.33D-09 2.58D-08 5.45D-13 108.4 - 4.09D-08 6.20D-13 + d= 0,ls=0.0,diis 1 -2229.5521777777 -2.23D+03 1.27D-02 3.19D-01 6.4 + 5.98D-03 3.03D-01 + d= 0,ls=0.0,diis 2 -2229.5780163894 -2.58D-02 2.05D-03 8.24D-04 6.4 + 1.40D-03 2.02D-04 + d= 0,ls=0.0,diis 3 -2229.5785596228 -5.43D-04 6.58D-04 5.10D-05 6.5 + 7.02D-04 1.90D-05 + d= 0,ls=0.0,diis 4 -2229.5786101378 -5.05D-05 9.69D-05 7.53D-07 6.6 + 1.45D-04 1.41D-06 + d= 0,ls=0.0,diis 5 -2229.5786117863 -1.65D-06 1.90D-05 4.58D-08 6.6 + 4.39D-05 1.52D-07 + d= 0,ls=0.0,diis 6 -2229.5786118900 -1.04D-07 4.54D-06 1.90D-09 6.7 + 6.30D-06 1.61D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2233.631788090993 - One electron energy = -3110.275221134675 - Coulomb energy = 957.728495306561 - Exchange-Corr. energy = -81.085062262879 + Total DFT energy = -2229.578611889959 + One electron energy = -3110.253822510903 + Coulomb energy = 957.694318097450 + Exchange-Corr. energy = -77.019107476506 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 33.000000012539 - - Total iterative time = 6.0s + Numeric. integr. density = 33.000000010456 + Total iterative time = 0.4s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.764911D+01 - MO Center= -5.4D-17, 6.4D-17, -1.2D-16, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-4.785167D+01 + MO Center= 3.1D-18, 1.8D-17, -5.5D-18, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.751160 1 As pz 7 -0.473050 1 As py - 6 0.445121 1 As px - - Vector 6 Occ=1.000000D+00 E=-6.759064D+00 - MO Center= -3.0D-16, -1.3D-16, 7.5D-18, r^2= 1.2D-01 + 7 0.761698 1 As py 8 0.545867 1 As pz + 6 -0.327519 1 As px + + Vector 6 Occ=1.000000D+00 E=-6.996595D+00 + MO Center= 6.8D-17, 1.4D-15, -1.7D-15, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.129392 1 As s 2 -0.488184 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.862095D+00 - MO Center= -3.2D-17, -5.1D-17, -2.1D-16, r^2= 1.3D-01 + 3 1.128916 1 As s 2 -0.488241 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.117250D+00 + MO Center= 3.6D-17, 8.4D-16, -6.6D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.076322 1 As pz 8 0.430097 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.862095D+00 - MO Center= -1.4D-16, -5.8D-18, -1.4D-16, r^2= 1.3D-01 + 11 0.784533 1 As pz 10 0.681501 1 As py + 8 0.314162 1 As pz 9 -0.299866 1 As px + 7 0.272903 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.117250D+00 + MO Center= 1.2D-16, 6.2D-16, -7.1D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.035749 1 As py 7 0.413884 1 As py - 9 -0.299128 1 As px - - Vector 9 Occ=1.000000D+00 E=-4.862095D+00 - MO Center= 3.4D-16, 1.1D-16, -1.7D-17, r^2= 1.3D-01 + 9 1.038996 1 As px 6 0.416060 1 As px + 11 0.240360 1 As pz 10 0.180468 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.117250D+00 + MO Center= 2.0D-17, -4.3D-16, 8.3D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.040625 1 As px 6 0.415832 1 As px - 10 0.294295 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.517858D+00 - MO Center= -3.3D-17, 3.5D-18, 7.3D-17, r^2= 1.7D-01 + 10 0.820270 1 As py 11 -0.704691 1 As pz + 7 0.328473 1 As py 8 -0.282190 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.770269D+00 + MO Center= -2.9D-16, 5.8D-16, -4.3D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.672345 1 As dxz 22 0.296630 1 As dyz - 19 0.201977 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.517858D+00 - MO Center= 1.3D-16, 3.7D-17, 4.9D-18, r^2= 1.7D-01 + 18 0.988716 1 As dxx 21 -0.503897 1 As dyy + 23 -0.484819 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.770269D+00 + MO Center= 7.0D-19, 1.7D-15, -1.7D-15, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.690311 1 As dxy 20 -0.230088 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.517858D+00 - MO Center= 1.0D-16, 8.6D-17, -1.0D-16, r^2= 1.7D-01 + 23 -0.861761 1 As dzz 21 0.850746 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.770269D+00 + MO Center= -3.9D-18, -4.3D-17, -4.6D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.249977 1 As dyz 21 -0.596083 1 As dyy - 18 0.565342 1 As dxx - - Vector 13 Occ=1.000000D+00 E=-1.517858D+00 - MO Center= -1.8D-16, -3.8D-17, -6.2D-17, r^2= 1.7D-01 + 20 1.243940 1 As dxz 19 1.177139 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.770269D+00 + MO Center= 1.8D-16, 1.7D-15, -1.7D-15, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.128647 1 As dyz 21 0.654866 1 As dyy - 18 -0.589804 1 As dxx 20 -0.250212 1 As dxz - 19 -0.196414 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.517858D+00 - MO Center= -4.0D-17, 6.7D-17, 4.1D-17, r^2= 1.7D-01 + 22 1.707692 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.770269D+00 + MO Center= -2.6D-16, 1.5D-15, -1.4D-15, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.986512 1 As dzz 18 -0.552419 1 As dxx - 21 -0.434093 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-5.178087D-01 - MO Center= -1.1D-16, -2.7D-15, -5.2D-16, r^2= 1.3D+00 + 19 1.240435 1 As dxy 20 -1.173686 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-7.575556D-01 + MO Center= 2.1D-16, 1.8D-13, -1.8D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.640183 1 As s 5 0.437402 1 As s - 3 -0.415103 1 As s - - Vector 16 Occ=1.000000D+00 E=-1.955089D-01 - MO Center= 7.8D-16, 1.3D-15, 4.3D-16, r^2= 2.1D+00 + 4 0.589879 1 As s 5 0.500542 1 As s + 3 -0.422382 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.514027D-01 + MO Center= 1.0D-17, -7.3D-14, 7.4D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.782184 1 As py 16 -0.319479 1 As py - 10 -0.312623 1 As py 12 0.173129 1 As px - - Vector 17 Occ=1.000000D+00 E=-1.955089D-01 - MO Center= -7.7D-18, -8.7D-16, -3.7D-16, r^2= 2.1D+00 + 14 -0.588486 1 As pz 13 0.583105 1 As py + 11 0.235345 1 As pz 10 -0.233193 1 As py + 17 0.212948 1 As pz 16 -0.211001 1 As py + + Vector 17 Occ=1.000000D+00 E=-3.514027D-01 + MO Center= 2.0D-15, 1.5D-14, -1.5D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.800887 1 As pz 17 -0.327118 1 As pz - 11 -0.320098 1 As pz - - Vector 18 Occ=1.000000D+00 E=-1.955089D-01 - MO Center= -1.5D-15, -7.2D-16, 1.0D-16, r^2= 2.1D+00 + 12 0.828386 1 As px 9 -0.331284 1 As px + 15 -0.299757 1 As px + + Vector 18 Occ=1.000000D+00 E=-3.514027D-01 + MO Center= -6.2D-17, 1.4D-14, -1.5D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.784451 1 As px 15 -0.320404 1 As px - 9 -0.313529 1 As px 13 -0.172166 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.654654D-01 - MO Center= -2.6D-14, -3.2D-13, 1.3D-13, r^2= 4.1D+00 + 13 0.588441 1 As py 14 0.583061 1 As pz + 10 -0.235327 1 As py 11 -0.233175 1 As pz + 16 -0.212931 1 As py 17 -0.210985 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.779404D-01 + MO Center= -4.7D-15, 2.6D-10, -2.6D-10, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.091410 1 As s 4 -1.748771 1 As s - 24 -0.576404 1 As dxx 27 -0.576404 1 As dyy - 29 -0.576404 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.677602D-01 - MO Center= -3.0D-14, 3.3D-13, -6.9D-14, r^2= 5.5D+00 + 16 0.907345 1 As py 17 -0.908414 1 As pz + 13 0.795280 1 As py 14 -0.796216 1 As pz + 10 -0.220813 1 As py 11 0.221073 1 As pz + + Vector 20 Occ=0.000000D+00 E= 2.779404D-01 + MO Center= 1.9D-14, -4.7D-14, 4.7D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.244778 1 As py 13 1.114584 1 As py - 10 -0.309634 1 As py 17 -0.261378 1 As pz - 14 -0.234039 1 As pz - - Vector 21 Occ=0.000000D+00 E= 1.677602D-01 - MO Center= 5.1D-14, 5.6D-15, 2.4D-15, r^2= 5.5D+00 + 15 1.283936 1 As px 12 1.125358 1 As px + 9 -0.312461 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.779404D-01 + MO Center= 2.6D-17, 1.2D-13, 2.2D-13, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.269259 1 As px 12 1.136504 1 As px - 9 -0.315724 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.677602D-01 - MO Center= 4.2D-15, -1.3D-14, -6.3D-14, r^2= 5.5D+00 + 16 0.908414 1 As py 17 0.907345 1 As pz + 13 0.796216 1 As py 14 0.795280 1 As pz + 10 -0.221073 1 As py 11 -0.220813 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.829293D-01 + MO Center= -1.4D-14, -2.6D-10, 2.6D-10, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.248623 1 As pz 14 1.118027 1 As pz - 11 -0.310591 1 As pz 16 0.254676 1 As py - 13 0.228038 1 As py - - Vector 23 Occ=0.000000D+00 E= 3.532818D-01 - MO Center= -1.2D-16, 1.5D-15, 1.0D-16, r^2= 1.8D+00 + 5 3.166847 1 As s 4 -1.740032 1 As s + 24 -0.623920 1 As dxx 27 -0.623920 1 As dyy + 29 -0.623920 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 5.079155D-01 + MO Center= -2.7D-16, 2.4D-14, -3.5D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.007196 1 As dyy 24 -0.573013 1 As dxx - 29 -0.434184 1 As dzz 21 -0.252105 1 As dyy - 28 0.181306 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 3.532818D-01 - MO Center= 6.2D-16, 5.5D-16, 9.6D-17, r^2= 1.8D+00 + 29 0.953346 1 As dzz 27 -0.792511 1 As dyy + 23 -0.241012 1 As dzz 21 0.200352 1 As dyy + 24 -0.160835 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.079155D-01 + MO Center= -2.0D-15, 1.6D-14, -5.3D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.289086 1 As dxz 28 1.171940 1 As dyz - 20 -0.322663 1 As dxz 22 -0.293341 1 As dyz - 25 -0.181319 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 3.532818D-01 - MO Center= -4.2D-16, 3.5D-16, -6.8D-17, r^2= 1.8D+00 + 24 1.007971 1 As dxx 27 -0.643273 1 As dyy + 29 -0.364698 1 As dzz 18 -0.254821 1 As dxx + 21 0.162623 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 5.079155D-01 + MO Center= -1.1D-14, 2.8D-14, -3.2D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.742026 1 As dxy 19 -0.436036 1 As dxy - 28 0.293211 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 3.532818D-01 - MO Center= -2.4D-16, 3.6D-16, -1.9D-16, r^2= 1.8D+00 + 26 1.287225 1 As dxz 25 -1.112625 1 As dxy + 28 -0.480355 1 As dyz 20 -0.325418 1 As dxz + 19 0.281278 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 5.079155D-01 + MO Center= 1.1D-14, 3.0D-14, -3.1D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -1.276946 1 As dyz 26 1.200239 1 As dxz - 22 0.319625 1 As dyz 20 -0.300424 1 As dxz - 25 0.222091 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 3.532818D-01 - MO Center= 2.5D-15, 1.6D-16, -1.0D-16, r^2= 1.8D+00 + 28 1.701354 1 As dyz 22 -0.430113 1 As dyz + 26 0.374706 1 As dxz 25 -0.301020 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.079155D-01 + MO Center= 1.4D-17, 2.4D-15, 2.0D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.920617 1 As dzz 24 0.840341 1 As dxx - 23 0.230434 1 As dzz 18 -0.210341 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.136849D+00 - MO Center= 1.2D-16, -1.7D-16, -5.0D-17, r^2= 2.6D+00 + 25 1.340551 1 As dxy 26 1.152506 1 As dxz + 19 -0.338899 1 As dxy 20 -0.291361 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.322856D+00 + MO Center= 3.9D-17, -6.9D-13, 6.8D-13, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.451049 1 As s 24 -1.822810 1 As dxx - 27 -1.822810 1 As dyy 29 -1.822810 1 As dzz - 4 0.765781 1 As s 3 -0.626121 1 As s - 2 0.180786 1 As s - - + 5 3.378993 1 As s 24 -1.810510 1 As dxx + 27 -1.810510 1 As dyy 29 -1.810510 1 As dzz + 4 0.818241 1 As s 3 -0.612705 1 As s + 2 0.188511 1 As s 18 -0.152640 1 As dxx + 21 -0.152640 1 As dyy 23 -0.152640 1 As dzz + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.764531D+01 - MO Center= -1.3D-17, 5.6D-18, 5.1D-18, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-4.784742D+01 + MO Center= 5.5D-16, 3.6D-15, -1.3D-14, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.927604 1 As pz 6 -0.352400 1 As px - - Vector 6 Occ=1.000000D+00 E=-6.753717D+00 - MO Center= -2.5D-17, -5.7D-17, -1.3D-16, r^2= 1.2D-01 + 8 0.959907 1 As pz 7 -0.250046 1 As py + + Vector 6 Occ=1.000000D+00 E=-6.989926D+00 + MO Center= 1.6D-16, 8.5D-17, 3.5D-13, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.129172 1 As s 2 -0.488423 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.855807D+00 - MO Center= -2.4D-16, -4.9D-17, 3.9D-18, r^2= 1.3D-01 + 3 1.129842 1 As s 2 -0.488561 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.109324D+00 + MO Center= 1.3D-15, -1.2D-13, 1.7D-14, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.975749 1 As px 6 0.389853 1 As px - 10 -0.332999 1 As py 11 0.334447 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.855807D+00 - MO Center= 6.5D-17, -1.2D-16, 4.4D-17, r^2= 1.3D-01 + 11 0.779667 1 As pz 10 0.750354 1 As py + 8 0.312182 1 As pz 7 0.300444 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.109324D+00 + MO Center= -1.2D-15, 2.0D-16, 1.4D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.909575 1 As py 9 0.443517 1 As px - 11 -0.388324 1 As pz 7 0.363414 1 As py - 6 0.177204 1 As px 8 -0.155152 1 As pz - - Vector 9 Occ=1.000000D+00 E=-4.855807D+00 - MO Center= 1.3D-18, 6.8D-17, -2.0D-16, r^2= 1.3D-01 + 9 1.082085 1 As px 6 0.433271 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.109324D+00 + MO Center= -2.0D-16, 1.2D-13, 2.6D-14, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.955080 1 As pz 10 0.486430 1 As py - 8 0.381595 1 As pz 7 0.194349 1 As py - 9 -0.161356 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.506946D+00 - MO Center= 8.1D-17, 2.3D-16, 2.9D-16, r^2= 1.6D-01 + 10 0.779683 1 As py 11 -0.750391 1 As pz + 7 0.312188 1 As py 8 -0.300459 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.756823D+00 + MO Center= 6.3D-17, 1.8D-17, 2.1D-14, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.502902 1 As dyz 20 0.747728 1 As dxz - 19 -0.354226 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.506946D+00 - MO Center= -1.5D-16, 5.8D-17, 6.2D-17, r^2= 1.6D-01 + 18 0.991417 1 As dxx 23 -0.510138 1 As dzz + 21 -0.481278 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.756823D+00 + MO Center= 3.8D-18, -1.9D-17, 5.9D-14, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.528454 1 As dxz 22 -0.659230 1 As dyz - 19 0.420569 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.506946D+00 - MO Center= 1.3D-16, -9.8D-18, 4.7D-17, r^2= 1.6D-01 + 21 0.866924 1 As dyy 23 -0.850261 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-1.756823D+00 + MO Center= 1.7D-16, 3.1D-14, 3.2D-14, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.502991 1 As dxy 22 0.491680 1 As dyz - 21 0.360231 1 As dyy 18 -0.233319 1 As dxx - 20 -0.219578 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.506946D+00 - MO Center= 6.9D-18, 1.0D-16, -3.5D-18, r^2= 1.6D-01 + 20 1.234551 1 As dxz 19 1.193914 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.756823D+00 + MO Center= 6.1D-16, -3.2D-17, 6.1D-14, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.903528 1 As dyy 19 -0.623069 1 As dxy - 18 -0.604688 1 As dxx 23 -0.298840 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.506946D+00 - MO Center= 1.4D-16, -2.1D-17, 1.0D-16, r^2= 1.6D-01 + 22 1.717211 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.756823D+00 + MO Center= -8.2D-16, -3.1D-14, 3.0D-14, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.936829 1 As dzz 18 -0.748915 1 As dxx - 21 -0.187914 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-4.103137D-01 - MO Center= -2.2D-16, -1.9D-15, 2.0D-16, r^2= 1.3D+00 + 19 1.234437 1 As dxy 20 -1.193730 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-5.711052D-01 + MO Center= -6.6D-17, -1.4D-14, 2.1D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.643292 1 As s 5 0.534823 1 As s - 3 -0.443970 1 As s - - Vector 16 Occ=0.000000D+00 E=-8.910532D-02 - MO Center= -2.6D-15, -7.9D-16, -7.3D-16, r^2= 2.4D+00 + 4 0.643870 1 As s 5 0.513213 1 As s + 3 -0.447788 1 As s + + Vector 16 Occ=0.000000D+00 E= 2.889051D-02 + MO Center= -7.5D-16, 1.7D-12, 3.3D-10, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.612333 1 As py 16 -0.357997 1 As py - 12 -0.269028 1 As px 14 0.261855 1 As pz - 10 -0.252208 1 As py 15 0.157285 1 As px - 17 -0.153092 1 As pz - - Vector 17 Occ=0.000000D+00 E=-8.910532D-02 - MO Center= -7.1D-17, -6.5D-16, 2.4D-16, r^2= 2.4D+00 + 17 -0.571582 1 As pz 14 0.564139 1 As pz + 11 -0.254570 1 As pz + + Vector 17 Occ=0.000000D+00 E= 2.889051D-02 + MO Center= 5.8D-15, -4.6D-16, -1.1D-11, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.541268 1 As pz 13 -0.363728 1 As py - 17 -0.316449 1 As pz 12 -0.301043 1 As px - 11 -0.222937 1 As pz 16 0.212651 1 As py - 15 0.176003 1 As px - - Vector 18 Occ=0.000000D+00 E=-8.910532D-02 - MO Center= 5.4D-16, 1.8D-16, 2.1D-15, r^2= 2.4D+00 + 15 -0.571589 1 As px 12 0.564145 1 As px + 9 -0.254573 1 As px + + Vector 18 Occ=0.000000D+00 E= 2.889051D-02 + MO Center= -3.1D-15, -1.9D-12, -1.1D-11, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.594048 1 As px 14 0.392883 1 As pz - 15 -0.347306 1 As px 9 -0.244676 1 As px - 17 -0.229697 1 As pz 11 -0.161821 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.235322D-01 - MO Center= 2.8D-14, -2.6D-13, -2.2D-13, r^2= 5.2D+00 + 16 -0.571582 1 As py 13 0.564138 1 As py + 10 -0.254570 1 As py + + Vector 19 Occ=0.000000D+00 E= 3.305836D-01 + MO Center= 1.1D-15, -2.7D-11, 4.7D-08, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.940915 1 As py 13 0.902441 1 As py - 17 0.816165 1 As pz 14 0.782792 1 As pz - 10 -0.255236 1 As py 11 -0.221396 1 As pz - - Vector 20 Occ=0.000000D+00 E= 2.235322D-01 - MO Center= -5.4D-14, -1.7D-13, 1.9D-13, r^2= 5.2D+00 + 5 3.240128 1 As s 4 -1.707960 1 As s + 24 -0.658066 1 As dxx 27 -0.658066 1 As dyy + 29 -0.658066 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.383451D-01 + MO Center= 5.4D-14, -1.4D-10, -4.7D-08, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.909341 1 As pz 14 0.872159 1 As pz - 16 -0.817145 1 As py 13 -0.783732 1 As py - 15 -0.259595 1 As px 12 -0.248980 1 As px - 11 -0.246672 1 As pz 10 0.221662 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.235322D-01 - MO Center= 3.6D-13, -2.8D-14, 7.7D-14, r^2= 5.2D+00 + 14 1.278474 1 As pz 17 1.188121 1 As pz + 11 -0.376096 1 As pz + + Vector 21 Occ=0.000000D+00 E= 3.383451D-01 + MO Center= 1.0D-13, 7.4D-17, -2.7D-13, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.218218 1 As px 12 1.168406 1 As px - 9 -0.330459 1 As px 17 0.262660 1 As pz - 14 0.251920 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.252864D-01 - MO Center= -3.3D-13, 4.5D-13, -4.3D-14, r^2= 4.1D+00 + 12 1.278479 1 As px 15 1.188126 1 As px + 9 -0.376098 1 As px + + Vector 22 Occ=0.000000D+00 E= 3.383451D-01 + MO Center= -1.6D-13, 1.7D-10, -7.7D-13, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.143691 1 As s 4 -1.734558 1 As s - 24 -0.606487 1 As dxx 27 -0.606487 1 As dyy - 29 -0.606487 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.782450D-01 - MO Center= -4.7D-16, 2.3D-16, -4.1D-16, r^2= 1.8D+00 + 13 1.278474 1 As py 16 1.188121 1 As py + 10 -0.376096 1 As py + + Vector 23 Occ=0.000000D+00 E= 6.373656D-01 + MO Center= -2.1D-15, 6.1D-16, 3.6D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.138224 1 As dxz 28 -0.908702 1 As dyz - 24 0.491661 1 As dxx 27 -0.442970 1 As dyy - 25 -0.355814 1 As dxy 20 -0.275465 1 As dxz - 22 0.219918 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 4.782450D-01 - MO Center= 1.3D-16, 1.2D-15, -4.8D-17, r^2= 1.8D+00 + 24 1.020642 1 As dxx 29 -0.539528 1 As dzz + 27 -0.481115 1 As dyy 18 -0.247014 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 6.373656D-01 + MO Center= -2.4D-17, -1.2D-15, 9.4D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.595085 1 As dxy 28 -0.741308 1 As dyz - 19 -0.386031 1 As dxy 22 0.179406 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 4.782450D-01 - MO Center= 1.5D-16, -1.5D-15, 1.1D-15, r^2= 1.8D+00 + 27 0.900764 1 As dyy 29 -0.867040 1 As dzz + 21 -0.218002 1 As dyy 23 0.209840 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 6.373656D-01 + MO Center= -2.2D-14, 5.3D-12, 5.3D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.287880 1 As dyz 25 0.674775 1 As dxy - 26 0.567346 1 As dxz 27 -0.441043 1 As dyy - 24 0.385710 1 As dxx 22 -0.311684 1 As dyz - 19 -0.163304 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 4.782450D-01 - MO Center= 2.1D-15, 2.2D-15, -1.8D-15, r^2= 1.8D+00 + 25 1.252192 1 As dxy 26 1.249212 1 As dxz + 19 -0.303054 1 As dxy 20 -0.302333 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 6.373656D-01 + MO Center= -7.1D-15, -2.3D-15, 1.1D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.192261 1 As dxz 27 0.719119 1 As dyy - 24 -0.492105 1 As dxx 28 0.291591 1 As dyz - 20 -0.288543 1 As dxz 29 -0.227014 1 As dzz - 21 -0.174036 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 4.782450D-01 - MO Center= 3.2D-16, 7.4D-17, -6.7D-16, r^2= 1.8D+00 + 28 1.768748 1 As dyz 22 -0.428070 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 6.373656D-01 + MO Center= 2.9D-14, -5.3D-12, 5.4D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.990819 1 As dzz 24 -0.639095 1 As dxx - 27 -0.351724 1 As dyy 26 0.298712 1 As dxz - 23 -0.239791 1 As dzz 18 0.154669 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.213270D+00 - MO Center= -2.0D-16, -2.8D-17, 7.9D-17, r^2= 2.5D+00 + 25 1.249222 1 As dxy 26 -1.252174 1 As dxz + 19 -0.302335 1 As dxy 20 0.303049 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.376673D+00 + MO Center= 1.7D-17, 1.2D-13, -1.9D-10, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.392270 1 As s 24 -1.813674 1 As dxx - 27 -1.813674 1 As dyy 29 -1.813674 1 As dzz - 4 0.776565 1 As s 3 -0.613761 1 As s - 2 0.179256 1 As s - + 5 3.309531 1 As s 24 -1.799789 1 As dxx + 27 -1.799789 1 As dyy 29 -1.799789 1 As dzz + 4 0.835532 1 As s 3 -0.593137 1 As s + 2 0.187689 1 As s 18 -0.155267 1 As dxx + 21 -0.155267 1 As dyy 23 -0.155267 1 As dzz + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 3 6 9 8 7 11 - overlap 1.000 1.000 0.810 0.698 0.708 1.000 0.831 0.655 0.799 0.832 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 0.892 0.925 0.871 1.000 0.962 0.963 0.998 1.000 alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 13 13 14 15 16 17 18 22 20 - overlap 0.925 0.653 0.649 0.965 1.000 0.774 0.786 0.765 1.000 0.766 + beta 11 12 13 14 15 18 17 16 22 21 + overlap 1.000 1.000 0.996 0.996 0.999 0.690 0.976 0.690 0.692 0.976 alpha 21 22 23 24 25 26 27 28 29 - beta 21 19 26 25 24 23 27 28 29 - overlap 0.968 0.792 0.781 0.737 0.822 0.782 0.950 1.000 1.000 + beta 20 19 24 23 27 26 25 28 29 + overlap 0.692 1.000 0.982 0.982 0.961 0.963 0.997 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7518 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.85E-4 2.87E-4 2.88E-4 4.80E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.47E-2 6.70E-2 6.77E-2 6.77E-2 6.78E-2 6.78E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.40 0.40 0.40 0.41 0.41 0.41 6.82E-2 0.0 0.0 0.0 +dft:xcrho 48 63 78 3.60E-2 3.80E-2 3.90E-2 3.80E-2 3.93E-2 4.04E-2 5.18E-4 0.0 0.0 0.0 +dft:tabcd 48 63 78 2.80E-2 2.90E-2 3.20E-2 2.78E-2 2.92E-2 3.02E-2 3.87E-4 0.0 0.0 0.0 +dft:ebf 48 63 78 1.20E-2 1.47E-2 1.70E-2 1.43E-2 1.46E-2 1.51E-2 1.94E-4 0.0 0.0 0.0 +dft:excf 48 63 78 2.00E-2 2.47E-2 2.80E-2 2.46E-2 2.54E-2 2.62E-2 3.36E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 1.85E-3 1.85E-3 1.85E-3 1.43E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.73E-5 5.20E-5 8.66E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.00E-3 3.00E-3 1.47E-3 1.47E-3 1.47E-3 1.23E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 6.00E-3 6.00E-3 4.85E-3 4.85E-3 4.85E-3 8.09E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.40 0.40 0.40 0.41 0.41 0.41 6.83E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 6.00E-3 7.25E-3 8.00E-3 3.72E-3 3.82E-3 3.85E-3 4.23E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 1.00E-2 1.30E-2 1.20E-2 1.21E-2 1.21E-2 1.21E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.49 0.49 0.50 0.50 0.50 0.50 0.50 0.0 0.0 0.0 +dft:total 1 1 1 0.50 0.50 0.51 0.52 0.52 0.52 0.52 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 0.5s wall: 0.5s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F T T F 0.000000 1.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.19 + Beta : 0.46 + Gamma : 0.33 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 6.8 + Time prior to 1st pass: 6.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2233.6430229363 -2.23D+03 1.28D-02 6.85D-02 6.9 + 5.54D-03 5.52D-02 + d= 0,ls=0.0,diis 2 -2233.6603845712 -1.74D-02 1.20D-03 5.68D-04 7.0 + 1.97D-03 2.82D-04 + d= 0,ls=0.0,diis 3 -2233.6606621764 -2.78D-04 4.26D-04 3.66D-05 7.1 + 2.89D-04 4.17D-05 + d= 0,ls=0.0,diis 4 -2233.6606835229 -2.13D-05 7.72D-05 2.11D-06 7.2 + 1.70D-04 2.15D-06 + d= 0,ls=0.0,diis 5 -2233.6606853291 -1.81D-06 1.66D-05 1.50D-08 7.4 + 3.82D-05 6.46D-08 + d= 0,ls=0.0,diis 6 -2233.6606853903 -6.12D-08 1.66D-06 2.70D-10 7.5 + 1.70D-06 1.91D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2233.660685390305 + One electron energy = -3110.688057272026 + Coulomb energy = 958.162873230180 + Exchange-Corr. energy = -81.135501348459 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000011536 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.824767D+01 + MO Center= 1.1D-16, 5.8D-17, -6.5D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.745219 1 As px 8 -0.508625 1 As pz + 7 0.414732 1 As py + + Vector 6 Occ=1.000000D+00 E=-7.093186D+00 + MO Center= 4.7D-17, -1.1D-16, 1.0D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.133385 1 As s 2 -0.487847 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.152798D+00 + MO Center= -1.1D-16, -3.2D-16, -1.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.011656 1 As pz 8 0.404379 1 As pz + 9 0.387377 1 As px 6 0.154842 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.152798D+00 + MO Center= -8.9D-17, -1.9D-16, 1.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.962887 1 As py 9 -0.465924 1 As px + 7 0.384885 1 As py 6 -0.186239 1 As px + 11 0.171256 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.152798D+00 + MO Center= 7.1D-17, 1.5D-18, 5.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.898009 1 As px 10 0.496344 1 As py + 6 0.358952 1 As px 11 -0.347546 1 As pz + 7 0.198399 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.722129D+00 + MO Center= 1.9D-17, 7.0D-17, -1.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.989164 1 As dxx 21 -0.507532 1 As dyy + 23 -0.481632 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.722129D+00 + MO Center= -9.2D-17, -2.0D-16, 1.4D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.909557 1 As dxy 23 -0.726796 1 As dzz + 21 0.715364 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.722129D+00 + MO Center= -1.7D-17, 1.1D-16, -9.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.684674 1 As dyz 20 -0.266340 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.722129D+00 + MO Center= -1.4D-16, 8.8D-17, -1.9D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.353158 1 As dxy 20 0.527797 1 As dxz + 21 -0.445942 1 As dyy 23 0.445055 1 As dzz + 22 0.191681 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.722129D+00 + MO Center= 6.1D-17, 1.4D-17, -3.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.602608 1 As dxz 19 -0.530419 1 As dxy + 22 0.225433 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-6.601002D-01 + MO Center= -1.4D-16, -1.0D-17, -4.5D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.610986 1 As s 5 0.476867 1 As s + 3 -0.414809 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.895668D-01 + MO Center= 8.7D-17, -4.2D-16, -4.3D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.814885 1 As pz 11 -0.324107 1 As pz + 17 -0.314576 1 As pz + + Vector 17 Occ=1.000000D+00 E=-2.895668D-01 + MO Center= 9.1D-18, 4.7D-16, -1.6D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.690724 1 As py 12 -0.432575 1 As px + 10 -0.274724 1 As py 16 -0.266645 1 As py + 9 0.172050 1 As px 15 0.166990 1 As px + + Vector 18 Occ=1.000000D+00 E=-2.895668D-01 + MO Center= 9.7D-17, 4.8D-16, -4.1D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.690681 1 As px 13 0.432971 1 As py + 9 -0.274707 1 As px 15 -0.266628 1 As px + 10 -0.172207 1 As py 16 -0.167143 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.350268D-01 + MO Center= -5.6D-14, -1.1D-14, -7.7D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.136182 1 As s 4 -1.744870 1 As s + 24 -0.604387 1 As dxx 27 -0.604387 1 As dyy + 29 -0.604387 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.376077D-01 + MO Center= 4.8D-14, -1.4D-14, 1.4D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.229866 1 As px 12 1.090193 1 As px + 16 -0.355962 1 As py 13 -0.315536 1 As py + 9 -0.301577 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.376077D-01 + MO Center= 6.7D-15, 2.3D-14, 7.6D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.172918 1 As py 13 1.039712 1 As py + 17 0.386417 1 As pz 14 0.342533 1 As pz + 15 0.338003 1 As px 12 0.299616 1 As px + 10 -0.287613 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.376077D-01 + MO Center= 6.4D-16, 2.0D-15, -6.5D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.220640 1 As pz 14 1.082014 1 As pz + 16 -0.369940 1 As py 13 -0.327926 1 As py + 11 -0.299315 1 As pz + + Vector 23 Occ=0.000000D+00 E= 4.465687D-01 + MO Center= 1.3D-16, 5.6D-16, -2.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.019035 1 As dyy 29 -0.563534 1 As dzz + 24 -0.455501 1 As dxx 21 -0.252891 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 4.465687D-01 + MO Center= -2.9D-16, -2.5D-17, -8.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.913697 1 As dxx 29 -0.851324 1 As dzz + 18 -0.226750 1 As dxx 23 0.211271 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 4.465687D-01 + MO Center= -5.8D-17, -1.4D-16, -3.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.699497 1 As dxy 19 -0.421759 1 As dxy + 28 0.399546 1 As dyz 26 0.281148 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 4.465687D-01 + MO Center= 9.5D-17, 2.3D-16, 1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.494632 1 As dyz 26 0.810759 1 As dxz + 25 -0.485506 1 As dxy 22 -0.370919 1 As dyz + 20 -0.201204 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 4.465687D-01 + MO Center= 1.6D-16, -8.7D-17, 1.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.546156 1 As dxz 28 -0.856393 1 As dyz + 20 -0.383705 1 As dxz 22 0.212529 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.253692D+00 + MO Center= -5.0D-17, -2.3D-16, -8.5D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.409075 1 As s 24 -1.816335 1 As dxx + 27 -1.816335 1 As dyy 29 -1.816335 1 As dzz + 4 0.798547 1 As s 3 -0.611468 1 As s + 2 0.184240 1 As s 18 -0.151892 1 As dxx + 21 -0.151892 1 As dyy 23 -0.151892 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.824273D+01 + MO Center= 5.9D-19, 6.3D-18, -5.8D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.874730 1 As pz 6 0.358962 1 As px + 7 -0.303373 1 As py + + Vector 6 Occ=1.000000D+00 E=-7.085304D+00 + MO Center= -8.3D-20, -4.0D-17, 2.4D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.133364 1 As s 2 -0.488102 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.142755D+00 + MO Center= -1.9D-16, -2.6D-16, 3.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.060581 1 As px 6 0.423904 1 As px + 11 -0.182257 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.142755D+00 + MO Center= -1.5D-16, -3.3D-16, -3.3D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.049507 1 As py 7 0.419478 1 As py + 11 -0.214785 1 As pz 9 -0.164735 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.142755D+00 + MO Center= 1.2D-17, -6.4D-17, -2.4D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.046607 1 As pz 8 0.418319 1 As pz + 10 0.237875 1 As py 9 0.150884 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.709617D+00 + MO Center= -1.1D-16, 7.0D-17, -3.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.988759 1 As dzz 18 -0.539762 1 As dxx + 21 -0.448997 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.709617D+00 + MO Center= -9.1D-17, 3.8D-17, 2.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.874933 1 As dyy 18 0.822291 1 As dxx + 22 -0.215339 1 As dyz + + Vector 12 Occ=1.000000D+00 E=-1.709617D+00 + MO Center= 1.6D-16, -3.8D-17, 4.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.383343 1 As dxy 20 -0.819384 1 As dxz + 22 0.589081 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.709617D+00 + MO Center= -7.6D-18, 8.9D-17, 8.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.585453 1 As dyz 20 0.487315 1 As dxz + 19 -0.400742 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.709617D+00 + MO Center= 1.7D-16, -1.6D-16, -2.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.423842 1 As dxz 19 0.930603 1 As dxy + 22 -0.217091 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-5.071725D-01 + MO Center= -1.6D-16, -6.1D-17, 4.0D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.642011 1 As s 5 0.512498 1 As s + 3 -0.438132 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.435350D-02 + MO Center= -1.6D-16, 2.5D-16, -1.3D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.609006 1 As pz 17 -0.477401 1 As pz + 11 -0.260630 1 As pz 12 -0.188556 1 As px + + Vector 17 Occ=0.000000D+00 E=-1.435350D-02 + MO Center= 9.9D-17, -2.7D-16, -5.3D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.616797 1 As py 16 -0.483508 1 As py + 10 -0.263964 1 As py + + Vector 18 Occ=0.000000D+00 E=-1.435350D-02 + MO Center= 5.3D-16, -1.0D-16, 3.8D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.592828 1 As px 15 -0.464719 1 As px + 9 -0.253707 1 As px 14 0.174028 1 As pz + 13 -0.161256 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.963804D-01 + MO Center= -6.8D-14, 3.8D-13, -5.3D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.195974 1 As s 4 -1.721324 1 As s + 24 -0.634230 1 As dxx 27 -0.634230 1 As dyy + 29 -0.634230 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.969621D-01 + MO Center= 1.0D-13, 9.6D-14, 1.2D-13, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.815321 1 As pz 17 0.800073 1 As pz + 12 0.678084 1 As px 15 0.665403 1 As px + 13 0.648464 1 As py 16 0.636336 1 As py + 11 -0.234554 1 As pz 9 -0.195073 1 As px + 10 -0.186552 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.969621D-01 + MO Center= -1.7D-13, 2.4D-14, 1.2D-13, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.003389 1 As px 15 0.984624 1 As px + 14 -0.719199 1 As pz 17 -0.705749 1 As pz + 9 -0.288658 1 As px 11 0.206901 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.969621D-01 + MO Center= 1.3D-13, -5.0D-13, 2.9D-13, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.050491 1 As py 16 1.030845 1 As py + 14 -0.602541 1 As pz 17 -0.591273 1 As pz + 10 -0.302208 1 As py 12 -0.280114 1 As px + 15 -0.274875 1 As px 11 0.173341 1 As pz + + Vector 23 Occ=0.000000D+00 E= 5.716716D-01 + MO Center= -1.5D-16, -5.4D-17, 1.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.010815 1 As dxx 29 -0.631904 1 As dzz + 27 -0.378911 1 As dyy 18 -0.241492 1 As dxx + 23 0.150967 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 5.716716D-01 + MO Center= 3.3D-17, -1.5D-16, -8.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.948424 1 As dyy 29 -0.802358 1 As dzz + 21 -0.226587 1 As dyy 23 0.191690 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 5.716716D-01 + MO Center= -4.2D-18, -3.8D-16, 8.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.767077 1 As dyz 22 -0.422170 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.716716D-01 + MO Center= -3.4D-16, 4.0D-17, 9.1D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.764936 1 As dxy 19 -0.421658 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.716716D-01 + MO Center= 4.2D-17, 1.2D-17, -2.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.763508 1 As dxz 20 -0.421317 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.317291D+00 + MO Center= -8.3D-17, -1.6D-16, 4.4D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.350201 1 As s 24 -1.807089 1 As dxx + 27 -1.807089 1 As dyy 29 -1.807089 1 As dzz + 4 0.812711 1 As s 3 -0.597840 1 As s + 2 0.183442 1 As s 18 -0.152767 1 As dxx + 21 -0.152767 1 As dyy 23 -0.152767 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 8 7 11 + overlap 1.000 1.000 0.772 0.839 0.889 1.000 0.953 0.895 0.920 0.841 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 13 14 12 15 16 18 17 19 21 + overlap 0.723 0.863 0.673 0.658 1.000 0.950 0.706 0.698 1.000 0.797 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 24 23 26 25 27 28 29 + overlap 0.811 0.679 0.950 0.950 0.965 0.860 0.894 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7510 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.84E-4 2.85E-4 2.87E-4 4.78E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.50E-2 6.65E-2 6.70E-2 6.78E-2 6.78E-2 6.79E-2 6.79E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.65 0.65 0.65 0.65 0.65 0.65 0.11 0.0 0.0 0.0 +dft:xcrho 48 63 72 0.10 0.11 0.11 0.11 0.11 0.11 1.59E-3 0.0 0.0 0.0 +dft:tabcd 48 63 72 0.15 0.16 0.16 0.15 0.16 0.16 2.24E-3 0.0 0.0 0.0 +dft:ebf 48 63 72 4.20E-2 4.70E-2 5.30E-2 4.35E-2 4.61E-2 4.95E-2 6.88E-4 0.0 0.0 0.0 +dft:excf 48 63 72 1.80E-2 2.12E-2 2.50E-2 2.18E-2 2.31E-2 2.45E-2 3.40E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 1.79E-3 1.79E-3 1.79E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.58E-5 4.75E-5 5.17E-5 8.62E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.50E-3 3.00E-3 1.46E-3 1.47E-3 1.47E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 5.00E-3 4.79E-3 4.79E-3 4.79E-3 7.99E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.65 0.65 0.65 0.65 0.65 0.65 0.11 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.25E-3 5.00E-3 3.68E-3 3.77E-3 3.81E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.75E-3 1.20E-2 1.24E-2 1.24E-2 1.25E-2 1.25E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.73 0.74 0.74 0.75 0.75 0.75 0.75 0.0 0.0 0.0 +dft:total 1 1 1 0.75 0.75 0.76 0.76 0.76 0.76 0.76 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s - Task times cpu: 6.6s wall: 6.6s - - + Task times cpu: 0.7s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F T F F 0.000000 1.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -11473,17 +9159,25 @@ set dft:direct F Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 30 + This is a Direct SCF calculation. AO basis - number of functions: 29 number of shells: 11 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + CAM-LSD Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.50 + Beta : 0.50 + Gamma : 0.30 + Short-Range HF : F + Grid Information ---------------- Grid used for XC integration: medium @@ -11495,7 +9189,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11510,7 +9204,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -11519,17 +9213,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 RPBE Exchange (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -11538,1966 +9227,397 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 7.6 + Time prior to 1st pass: 7.6 - Time after variat. SCF: 109.0 - Time prior to 1st pass: 109.0 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2233.6760538071 -2.23D+03 1.65D-02 7.95D-02 110.0 - 7.47D-03 6.94D-02 - d= 0,ls=0.0,diis 2 -2233.6912028155 -1.51D-02 6.98D-03 2.58D-03 111.0 - 4.67D-03 1.26D-03 - d= 0,ls=0.0,diis 3 -2233.6928258705 -1.62D-03 2.30D-03 1.05D-03 112.1 - 1.35D-03 6.03D-04 - d= 0,ls=0.0,diis 4 -2233.6934819850 -6.56D-04 9.91D-05 4.56D-06 113.1 - 7.35D-05 4.67D-06 - d= 0,ls=0.0,diis 5 -2233.6934834816 -1.50D-06 2.88D-06 1.91D-09 114.1 - 5.72D-06 1.35D-09 - d= 0,ls=0.0,diis 6 -2233.6934834832 -1.59D-09 3.65D-08 7.59D-13 115.1 - 1.39D-07 1.29D-12 + d= 0,ls=0.0,diis 1 -2231.5093218536 -2.23D+03 1.09D-02 8.91D-02 7.6 + 3.53D-03 7.49D-02 + d= 0,ls=0.0,diis 2 -2231.5246191362 -1.53D-02 1.80D-03 9.35D-04 7.7 + 1.39D-03 1.78D-04 + d= 0,ls=0.0,diis 3 -2231.5251257496 -5.07D-04 5.81D-04 3.69D-05 7.8 + 5.92D-04 3.00D-05 + d= 0,ls=0.0,diis 4 -2231.5251731375 -4.74D-05 1.58D-04 2.69D-06 7.8 + 2.54D-04 4.07D-06 + d= 0,ls=0.0,diis 5 -2231.5251777324 -4.59D-06 2.98D-05 6.34D-08 7.9 + 5.97D-05 1.59D-07 + d= 0,ls=0.0,diis 6 -2231.5251779096 -1.77D-07 3.49D-06 1.22D-09 8.0 + 3.85D-06 8.39D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2233.693483483178 - One electron energy = -3110.255595836712 - Coulomb energy = 957.708856362161 - Exchange-Corr. energy = -81.146744008627 + Total DFT energy = -2231.525177909629 + One electron energy = -3110.992075841973 + Coulomb energy = 958.486118162636 + Exchange-Corr. energy = -79.019220230292 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 33.000000012578 - - Total iterative time = 6.1s + Numeric. integr. density = 33.000000011154 + Total iterative time = 0.4s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.764795D+01 - MO Center= -2.6D-17, -9.8D-18, -2.7D-17, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-4.900594D+01 + MO Center= -3.7D-17, -4.3D-17, 7.9D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.719125 1 As px 8 0.641744 1 As pz - 7 -0.239115 1 As py - - Vector 6 Occ=1.000000D+00 E=-6.760872D+00 - MO Center= 1.9D-16, 2.1D-16, 2.7D-16, r^2= 1.2D-01 + 8 0.846095 1 As pz 6 -0.431469 1 As px + 7 -0.288891 1 As py + + Vector 6 Occ=1.000000D+00 E=-7.487652D+00 + MO Center= 8.2D-17, 5.8D-17, -1.4D-16, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.129640 1 As s 2 -0.488171 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.862921D+00 - MO Center= 3.0D-17, -1.5D-16, 1.9D-17, r^2= 1.3D-01 + 3 1.146489 1 As s 2 -0.486910 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.476568D+00 + MO Center= -1.3D-17, 3.7D-17, -6.0D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.018708 1 As pz 8 0.407068 1 As pz - 10 0.342255 1 As py - - Vector 8 Occ=1.000000D+00 E=-4.862921D+00 - MO Center= -1.3D-16, 4.2D-17, -3.5D-17, r^2= 1.3D-01 + 11 1.075843 1 As pz 8 0.430651 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.476568D+00 + MO Center= -5.3D-17, -3.2D-16, 1.4D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.998975 1 As py 7 0.399183 1 As py - 11 -0.363412 1 As pz 9 -0.208235 1 As px - - Vector 9 Occ=1.000000D+00 E=-4.862921D+00 - MO Center= 2.2D-16, 8.5D-17, 2.9D-17, r^2= 1.3D-01 + 10 0.939549 1 As py 9 -0.539695 1 As px + 7 0.376093 1 As py 6 -0.216035 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.476568D+00 + MO Center= -4.0D-16, -1.9D-17, 9.3D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.054297 1 As px 6 0.421290 1 As px - 10 0.241437 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.517965D+00 - MO Center= -3.2D-17, -1.1D-17, -5.1D-17, r^2= 1.7D-01 + 9 0.932133 1 As px 10 0.537371 1 As py + 6 0.373124 1 As px 7 0.215105 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.913042D+00 + MO Center= -1.1D-17, 1.3D-16, 6.3D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.618375 1 As dxz 22 0.563125 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.517965D+00 - MO Center= -9.2D-18, 2.5D-17, 6.4D-18, r^2= 1.7D-01 + 22 1.708731 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-1.913042D+00 + MO Center= -4.0D-17, 2.4D-17, 1.8D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.598383 1 As dyz 20 -0.559042 1 As dxz - 19 -0.254713 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.517965D+00 - MO Center= -1.5D-17, -8.9D-17, -2.4D-19, r^2= 1.7D-01 + 23 0.990350 1 As dzz 18 -0.522253 1 As dxx + 21 -0.468097 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.913042D+00 + MO Center= 3.4D-17, 1.1D-17, -1.4D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.693182 1 As dxy 22 0.246542 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.517965D+00 - MO Center= -4.2D-17, 1.8D-17, -1.1D-17, r^2= 1.7D-01 + 20 1.708583 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.913042D+00 + MO Center= 2.3D-16, 2.4D-17, 7.9D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.886941 1 As dyy 18 0.821712 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.517965D+00 - MO Center= -1.1D-16, -2.4D-17, -2.0D-16, r^2= 1.7D-01 + 21 -0.871682 1 As dyy 18 0.840259 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-1.913042D+00 + MO Center= -1.0D-16, -3.3D-17, -6.8D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.986367 1 As dzz 18 -0.548837 1 As dxx - 21 -0.437530 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-5.178860D-01 - MO Center= 1.2D-15, 2.4D-15, 4.6D-15, r^2= 1.3D+00 + 19 1.709413 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-7.529318D-01 + MO Center= 1.9D-16, 7.4D-17, 2.6D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.640355 1 As s 5 0.434742 1 As s - 3 -0.414173 1 As s - - Vector 16 Occ=1.000000D+00 E=-1.956841D-01 - MO Center= -9.9D-16, 5.0D-16, -2.4D-15, r^2= 2.1D+00 + 4 0.594740 1 As s 5 0.475750 1 As s + 3 -0.411099 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.457197D-01 + MO Center= 2.7D-17, -1.3D-17, -4.3D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.798807 1 As pz 17 -0.326958 1 As pz - 11 -0.319249 1 As pz - - Vector 17 Occ=1.000000D+00 E=-1.956841D-01 - MO Center= -6.5D-16, -9.7D-16, 1.7D-15, r^2= 2.1D+00 + 14 0.815597 1 As pz 11 -0.323291 1 As pz + 17 -0.307995 1 As pz + + Vector 17 Occ=1.000000D+00 E=-3.457197D-01 + MO Center= 4.2D-17, -7.1D-17, 1.3D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.604255 1 As py 12 0.524083 1 As px - 16 -0.247327 1 As py 10 -0.241495 1 As py - 15 -0.214511 1 As px 9 -0.209454 1 As px - - Vector 18 Occ=1.000000D+00 E=-1.956841D-01 - MO Center= 1.5D-15, 3.2D-17, 1.9D-15, r^2= 2.1D+00 + 13 0.611083 1 As py 12 0.545710 1 As px + 10 -0.242224 1 As py 16 -0.230764 1 As py + 9 -0.216311 1 As px 15 -0.206077 1 As px + + Vector 18 Occ=1.000000D+00 E=-3.457197D-01 + MO Center= -1.1D-16, 1.8D-16, -8.4D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.603388 1 As px 13 -0.528079 1 As py - 15 -0.246971 1 As px 9 -0.241148 1 As px - 16 0.216147 1 As py 10 0.211050 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.659946D-01 - MO Center= -8.8D-14, 1.4D-12, 2.8D-13, r^2= 5.5D+00 + 12 0.610631 1 As px 13 -0.541502 1 As py + 9 -0.242045 1 As px 15 -0.230594 1 As px + 10 0.214644 1 As py 16 0.204488 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.777530D-01 + MO Center= 1.6D-13, -4.4D-14, 1.4D-13, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.250831 1 As py 13 1.120431 1 As py - 10 -0.311234 1 As py 17 0.244431 1 As pz - 14 0.218949 1 As pz - - Vector 20 Occ=0.000000D+00 E= 1.659946D-01 - MO Center= 2.4D-14, -5.5D-13, 2.8D-12, r^2= 5.5D+00 + 5 3.179030 1 As s 4 -1.736564 1 As s + 24 -0.629178 1 As dxx 27 -0.629178 1 As dyy + 29 -0.629178 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.783561D-01 + MO Center= -6.6D-15, 2.0D-15, -1.5D-13, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.253233 1 As pz 14 1.122582 1 As pz - 11 -0.311831 1 As pz 16 -0.244241 1 As py - 13 -0.218778 1 As py - - Vector 21 Occ=0.000000D+00 E= 1.659946D-01 - MO Center= -2.6D-13, -1.6D-14, -8.7D-16, r^2= 5.5D+00 + 17 1.280281 1 As pz 14 1.130499 1 As pz + 11 -0.311815 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.783561D-01 + MO Center= 2.6D-15, 1.6D-14, 9.7D-17, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.274446 1 As px 12 1.141584 1 As px - 9 -0.317110 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.665546D-01 - MO Center= 3.2D-13, -8.6D-13, -3.1D-12, r^2= 4.1D+00 + 16 1.265059 1 As py 13 1.117057 1 As py + 10 -0.308108 1 As py 15 0.205097 1 As px + 12 0.181103 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.783561D-01 + MO Center= -1.6D-13, 2.6D-14, 7.2D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.092789 1 As s 4 -1.748244 1 As s - 24 -0.577085 1 As dxx 27 -0.577085 1 As dyy - 29 -0.577085 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 3.527646D-01 - MO Center= -3.7D-16, -1.0D-15, -4.6D-16, r^2= 1.8D+00 + 15 1.263866 1 As px 12 1.116004 1 As px + 9 -0.307817 1 As px 16 -0.204527 1 As py + 13 -0.180599 1 As py + + Vector 23 Occ=0.000000D+00 E= 5.025889D-01 + MO Center= 2.2D-17, 1.8D-18, -1.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.747992 1 As dxy 19 -0.437418 1 As dxy - 26 0.211360 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 3.527646D-01 - MO Center= 2.7D-18, -3.4D-16, -5.9D-16, r^2= 1.8D+00 + 26 1.767817 1 As dxz 20 -0.432504 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 5.025889D-01 + MO Center= 1.3D-17, 5.5D-17, 1.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.892346 1 As dxz 29 0.819194 1 As dzz - 27 -0.676232 1 As dyy 20 -0.223301 1 As dxz - 23 -0.204995 1 As dzz 28 -0.179075 1 As dyz - 21 0.169220 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 3.527646D-01 - MO Center= 1.2D-15, -2.7D-16, -1.6D-15, r^2= 1.8D+00 + 28 1.750354 1 As dyz 22 -0.428232 1 As dyz + 25 0.248320 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 5.025889D-01 + MO Center= -3.4D-17, 1.3D-16, 6.7D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.269331 1 As dxz 28 0.753785 1 As dyz - 27 0.551000 1 As dyy 24 -0.336358 1 As dxx - 20 -0.317637 1 As dxz 29 -0.214643 1 As dzz - 22 -0.188627 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 3.527646D-01 - MO Center= 3.9D-16, -5.5D-16, -1.0D-15, r^2= 1.8D+00 + 25 1.751041 1 As dxy 19 -0.428400 1 As dxy + 28 -0.247972 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.025889D-01 + MO Center= 4.2D-17, -4.8D-17, -2.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.583855 1 As dyz 26 -0.447997 1 As dxz - 22 -0.396344 1 As dyz 27 -0.370209 1 As dyy - 24 0.219906 1 As dxx 29 0.150303 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 3.527646D-01 - MO Center= -1.2D-15, -8.2D-17, -1.2D-15, r^2= 1.8D+00 + 29 1.017666 1 As dzz 24 -0.581221 1 As dxx + 27 -0.436445 1 As dyy 23 -0.248976 1 As dzz + + Vector 27 Occ=0.000000D+00 E= 5.025889D-01 + MO Center= -9.8D-17, -7.1D-17, -5.6D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.923845 1 As dxx 26 0.688135 1 As dxz - 29 -0.544139 1 As dzz 27 -0.379706 1 As dyy - 18 -0.231183 1 As dxx 25 -0.219168 1 As dxy - 20 -0.172199 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.136561D+00 - MO Center= 2.4D-16, 4.1D-16, 1.1D-16, r^2= 2.6D+00 + 27 -0.923116 1 As dyy 24 0.839526 1 As dxx + 21 0.225845 1 As dyy 18 -0.205394 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.343654D+00 + MO Center= 3.3D-17, -2.7D-17, -9.2D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.450341 1 As s 24 -1.822704 1 As dxx - 27 -1.822704 1 As dyy 29 -1.822704 1 As dzz - 4 0.767006 1 As s 3 -0.625592 1 As s - 2 0.180926 1 As s - - + 5 3.372164 1 As s 24 -1.809761 1 As dxx + 27 -1.809761 1 As dyy 29 -1.809761 1 As dzz + 4 0.829463 1 As s 3 -0.601743 1 As s + 2 0.187587 1 As s 18 -0.156949 1 As dxx + 21 -0.156949 1 As dyy 23 -0.156949 1 As dzz + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.764416D+01 - MO Center= 1.5D-17, 5.0D-18, -8.1D-18, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-4.899905D+01 + MO Center= 1.2D-17, 1.1D-16, 3.2D-16, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.849508 1 As py 8 -0.482825 1 As pz - 6 0.177121 1 As px - - Vector 6 Occ=1.000000D+00 E=-6.755713D+00 - MO Center= 4.3D-17, 1.2D-16, 1.5D-16, r^2= 1.2D-01 + 7 0.982316 1 As py + + Vector 6 Occ=1.000000D+00 E=-7.476666D+00 + MO Center= -8.4D-17, 9.4D-17, 3.6D-13, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.129329 1 As s 2 -0.488413 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.856832D+00 - MO Center= 8.1D-17, -6.8D-17, -1.4D-16, r^2= 1.3D-01 + 3 1.146056 1 As s 2 -0.487177 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.461589D+00 + MO Center= 5.2D-16, 3.1D-15, 1.4D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.847444 1 As pz 9 -0.544662 1 As px - 10 0.400124 1 As py 8 0.338585 1 As pz - 6 -0.217613 1 As px 7 0.159864 1 As py - - Vector 8 Occ=1.000000D+00 E=-4.856832D+00 - MO Center= -5.5D-17, 1.7D-16, -2.2D-16, r^2= 1.3D-01 + 10 1.063502 1 As py 7 0.425718 1 As py + 9 0.209225 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.461589D+00 + MO Center= -4.8D-15, 9.0D-16, 1.4D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.824266 1 As px 11 0.653401 1 As pz - 6 0.329325 1 As px 8 0.261058 1 As pz - 10 -0.261855 1 As py - - Vector 9 Occ=1.000000D+00 E=-4.856832D+00 - MO Center= 5.3D-17, -2.8D-16, 7.9D-17, r^2= 1.3D-01 + 9 1.063436 1 As px 6 0.425692 1 As px + 10 -0.208945 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.461589D+00 + MO Center= 4.1D-15, -4.0D-15, -1.1D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.972753 1 As py 9 0.445920 1 As px - 7 0.388651 1 As py 6 0.178162 1 As px - 11 -0.172691 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.507224D+00 - MO Center= 3.1D-17, -4.1D-18, 5.5D-17, r^2= 1.6D-01 + 11 1.083684 1 As pz 8 0.433797 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.899662D+00 + MO Center= 5.5D-15, -2.4D-15, 5.4D-14, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.706110 1 As dxz 19 -0.177373 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.507224D+00 - MO Center= 2.6D-18, -2.0D-16, 2.8D-17, r^2= 1.6D-01 + 22 1.435856 1 As dyz 20 0.927384 1 As dxz + + Vector 11 Occ=1.000000D+00 E=-1.899662D+00 + MO Center= -1.2D-14, -6.7D-15, 5.1D-14, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.704462 1 As dyz 19 0.197749 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.507224D+00 - MO Center= 9.0D-17, -4.3D-17, -1.1D-17, r^2= 1.6D-01 + 20 1.414647 1 As dxz 22 -0.867562 1 As dyz + 18 -0.237731 1 As dxx 21 0.213996 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.899662D+00 + MO Center= 3.6D-16, 7.0D-17, 7.1D-14, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.696792 1 As dxy 22 -0.191272 1 As dyz - 20 0.184284 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.507224D+00 - MO Center= -3.8D-17, 6.3D-17, 3.6D-17, r^2= 1.6D-01 + 23 0.987359 1 As dzz 21 -0.587754 1 As dyy + 18 -0.399605 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-1.899662D+00 + MO Center= 5.0D-15, 1.3D-14, 4.7D-15, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.986022 1 As dxx 21 -0.575499 1 As dyy - 23 -0.410523 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.507224D+00 - MO Center= 2.1D-17, -1.0D-16, -2.3D-17, r^2= 1.6D-01 + 18 0.852222 1 As dxx 21 -0.751944 1 As dyy + 22 -0.382351 1 As dyz 19 0.368228 1 As dxy + 20 0.274506 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.899662D+00 + MO Center= 7.1D-16, -4.7D-15, 5.0D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.902424 1 As dzz 21 -0.807080 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-4.088758D-01 - MO Center= 2.0D-15, 1.3D-15, 3.9D-15, r^2= 1.3D+00 + 19 1.676052 1 As dxy 18 -0.192484 1 As dxx + 21 0.160663 1 As dyy 20 -0.154088 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-5.545181D-01 + MO Center= 1.5D-16, 3.5D-17, 2.7D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.637161 1 As s 5 0.549633 1 As s - 3 -0.445120 1 As s - - Vector 16 Occ=0.000000D+00 E=-8.941608D-02 - MO Center= 1.4D-15, 4.8D-16, -2.6D-15, r^2= 2.5D+00 + 4 0.622714 1 As s 5 0.510329 1 As s + 3 -0.432396 1 As s + + Vector 16 Occ=0.000000D+00 E= 2.754057D-02 + MO Center= 4.6D-18, 1.2D-16, 4.5D-10, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.705742 1 As pz 17 -0.430819 1 As pz - 11 -0.292055 1 As pz - - Vector 17 Occ=0.000000D+00 E=-8.941608D-02 - MO Center= -5.1D-16, -1.7D-15, 1.4D-15, r^2= 2.5D+00 + 17 -0.582916 1 As pz 14 0.551912 1 As pz + 11 -0.247911 1 As pz + + Vector 17 Occ=0.000000D+00 E= 2.754057D-02 + MO Center= 1.4D-16, -2.9D-16, -1.3D-11, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.632284 1 As py 16 -0.385977 1 As py - 12 0.316178 1 As px 10 -0.261656 1 As py - 15 -0.193011 1 As px - - Vector 18 Occ=0.000000D+00 E=-8.941608D-02 - MO Center= -9.0D-16, 1.4D-15, 1.0D-15, r^2= 2.5D+00 + 15 -0.472665 1 As px 12 0.447525 1 As px + 16 -0.341144 1 As py 13 0.322999 1 As py + 9 -0.201022 1 As px + + Vector 18 Occ=0.000000D+00 E= 2.754057D-02 + MO Center= -1.5D-16, -2.5D-16, -1.3D-11, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.631579 1 As px 15 -0.385546 1 As px - 13 -0.315117 1 As py 9 -0.261364 1 As px - 16 0.192363 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.189295D-01 - MO Center= 1.6D-13, 1.1D-13, 4.3D-13, r^2= 4.1D+00 + 16 -0.472665 1 As py 13 0.447525 1 As py + 15 0.341144 1 As px 12 -0.322999 1 As px + 10 -0.201022 1 As py + + Vector 19 Occ=0.000000D+00 E= 3.308550D-01 + MO Center= -1.4D-16, -8.6D-15, 3.5D-08, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.147778 1 As s 4 -1.735854 1 As s - 24 -0.609617 1 As dxx 27 -0.609617 1 As dyy - 29 -0.609617 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.228526D-01 - MO Center= 1.7D-16, 1.1D-13, -6.1D-14, r^2= 5.1D+00 + 5 3.249064 1 As s 4 -1.711770 1 As s + 24 -0.664977 1 As dxx 27 -0.664977 1 As dyy + 29 -0.664977 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.439461D-01 + MO Center= -4.9D-15, 6.1D-16, -3.6D-08, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.078733 1 As py 13 1.043703 1 As py - 17 -0.623225 1 As pz 14 -0.602987 1 As pz - 10 -0.295881 1 As py 11 0.170942 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.228526D-01 - MO Center= 5.7D-14, -2.0D-13, -3.4D-13, r^2= 5.1D+00 + 14 1.283814 1 As pz 17 1.182608 1 As pz + 11 -0.375235 1 As pz + + Vector 21 Occ=0.000000D+00 E= 3.439461D-01 + MO Center= 4.4D-15, -2.5D-16, -3.8D-13, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.067351 1 As pz 14 1.032690 1 As pz - 16 0.616959 1 As py 13 0.596924 1 As py - 11 -0.292759 1 As pz 15 -0.179451 1 As px - 12 -0.173624 1 As px 10 -0.169223 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.228526D-01 - MO Center= -2.2D-13, -1.6D-14, -2.8D-14, r^2= 5.1D+00 + 12 1.280247 1 As px 15 1.179323 1 As px + 9 -0.374192 1 As px + + Vector 22 Occ=0.000000D+00 E= 3.439461D-01 + MO Center= 5.0D-16, 8.3D-15, -3.8D-13, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.232831 1 As px 12 1.192797 1 As px - 9 -0.338148 1 As px 17 0.156305 1 As pz - 14 0.151229 1 As pz - - Vector 23 Occ=0.000000D+00 E= 4.795745D-01 - MO Center= -1.0D-16, -1.1D-15, -8.4D-16, r^2= 1.8D+00 + 13 1.280247 1 As py 16 1.179323 1 As py + 10 -0.374192 1 As py + + Vector 23 Occ=0.000000D+00 E= 6.316918D-01 + MO Center= -3.3D-15, -2.4D-14, 1.4D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.922418 1 As dyy 29 -0.827063 1 As dzz - 21 -0.223061 1 As dyy 23 0.200002 1 As dzz - 28 -0.196988 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 4.795745D-01 - MO Center= -8.8D-16, -2.7D-16, -5.2D-19, r^2= 1.8D+00 + 26 1.690087 1 As dxz 28 0.523188 1 As dyz + 20 -0.396356 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 6.316918D-01 + MO Center= 2.1D-13, -7.3D-14, 1.4D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.761505 1 As dxy 19 -0.425970 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 4.795745D-01 - MO Center= -1.1D-15, -2.9D-17, -9.6D-16, r^2= 1.8D+00 + 28 1.689879 1 As dyz 26 -0.523070 1 As dxz + 22 -0.396307 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 6.316918D-01 + MO Center= -2.1D-13, 8.9D-14, 3.7D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.763660 1 As dxz 20 -0.426491 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 4.795745D-01 - MO Center= -3.8D-16, 2.0D-16, -6.1D-16, r^2= 1.8D+00 + 25 1.768978 1 As dxy 19 -0.414857 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 6.316918D-01 + MO Center= -9.3D-16, 1.5D-15, 1.7D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.011586 1 As dxx 29 -0.594710 1 As dzz - 27 -0.416875 1 As dyy 18 -0.244623 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 4.795745D-01 - MO Center= 5.0D-17, -6.8D-16, -1.5D-15, r^2= 1.8D+00 + 29 1.018816 1 As dzz 24 -0.572989 1 As dxx + 27 -0.445827 1 As dyy 23 -0.238931 1 As dzz + + Vector 27 Occ=0.000000D+00 E= 6.316918D-01 + MO Center= -1.7D-15, 7.9D-15, 8.6D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.752669 1 As dyz 22 -0.423833 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.215365D+00 - MO Center= 1.2D-17, 3.6D-17, -9.6D-17, r^2= 2.5D+00 + 27 -0.919029 1 As dyy 24 0.845612 1 As dxx + 21 0.215529 1 As dyy 18 -0.198311 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.397427D+00 + MO Center= 6.0D-17, 5.1D-17, -2.4D-10, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.385931 1 As s 24 -1.812497 1 As dxx - 27 -1.812497 1 As dyy 29 -1.812497 1 As dzz - 4 0.779241 1 As s 3 -0.613174 1 As s - 2 0.179326 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 9 8 10 - overlap 1.000 1.000 0.860 0.899 0.767 1.000 0.915 0.802 0.719 0.952 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 20 21 - overlap 0.919 0.956 0.880 0.880 1.000 0.993 0.960 0.964 0.750 0.742 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 24 23 25 27 26 28 29 - overlap 0.989 1.000 0.983 0.812 0.755 0.860 0.903 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7511 (Exact = 3.7500) - - - Task times cpu: 6.7s wall: 6.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PKZB Exchange (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 115.7 - Time prior to 1st pass: 115.7 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2232.4469113203 -2.23D+03 1.64D-02 8.59D-02 116.9 - 6.96D-03 7.55D-02 - d= 0,ls=0.0,diis 2 -2232.4637663521 -1.69D-02 5.57D-03 1.85D-03 118.1 - 4.35D-03 9.72D-04 - d= 0,ls=0.0,diis 3 -2232.4650215535 -1.26D-03 1.77D-03 5.94D-04 119.2 - 1.07D-03 3.51D-04 - d= 0,ls=0.0,diis 4 -2232.4653860183 -3.64D-04 7.87D-05 6.10D-06 120.4 - 6.17D-05 6.03D-06 - d= 0,ls=0.0,diis 5 -2232.4653876497 -1.63D-06 2.32D-06 1.67D-09 121.6 - 6.46D-06 1.31D-09 - d= 0,ls=0.0,diis 6 -2232.4653876512 -1.45D-09 6.06D-08 1.74D-12 122.7 - 8.76D-08 2.31D-12 - - - Total DFT energy = -2232.465387651153 - One electron energy = -3110.217668925126 - Coulomb energy = 957.667381595792 - Exchange-Corr. energy = -79.915100321820 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000012053 - - Total iterative time = 7.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.761645D+01 - MO Center= -1.2D-17, 7.3D-18, 1.0D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.772919 1 As py 6 -0.616516 1 As px - - Vector 6 Occ=1.000000D+00 E=-6.772815D+00 - MO Center= 1.3D-16, -3.9D-17, -1.9D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.134177 1 As s 2 -0.487661 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.863527D+00 - MO Center= 6.0D-17, 6.7D-18, 4.9D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.051030 1 As pz 8 0.420184 1 As pz - 10 0.240813 1 As py - - Vector 8 Occ=1.000000D+00 E=-4.863527D+00 - MO Center= -2.8D-16, 3.3D-17, -2.1D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.931833 1 As py 9 -0.486552 1 As px - 7 0.372531 1 As py 11 -0.261223 1 As pz - 6 -0.194515 1 As px - - Vector 9 Occ=1.000000D+00 E=-4.863527D+00 - MO Center= 2.9D-17, -1.0D-16, -1.7D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.962249 1 As px 10 0.496970 1 As py - 6 0.384691 1 As px 7 0.198680 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.510346D+00 - MO Center= -9.0D-18, 2.2D-17, 9.2D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.701922 1 As dyz 20 -0.152912 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.510346D+00 - MO Center= 1.9D-17, 2.2D-18, -5.2D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.706251 1 As dxz 22 0.151598 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.510346D+00 - MO Center= 1.7D-16, 8.0D-17, 1.4D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.690889 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.510346D+00 - MO Center= -4.4D-17, 5.5D-17, -6.3D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.971938 1 As dxx 21 -0.586699 1 As dyy - 23 -0.385239 1 As dzz 19 0.246619 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.510346D+00 - MO Center= -2.5D-18, 1.4D-16, -1.4D-16, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.908773 1 As dzz 21 -0.792559 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-5.182976D-01 - MO Center= 9.5D-16, 1.7D-16, -8.9D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.627823 1 As s 5 0.436761 1 As s - 3 -0.411494 1 As s - - Vector 16 Occ=1.000000D+00 E=-1.953962D-01 - MO Center= -4.3D-16, -4.0D-16, -5.3D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.595314 1 As py 14 0.547860 1 As pz - 10 -0.237434 1 As py 16 -0.236713 1 As py - 11 -0.218508 1 As pz 17 -0.217844 1 As pz - - Vector 17 Occ=1.000000D+00 E=-1.953962D-01 - MO Center= -2.0D-16, -6.0D-16, 8.2D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -0.594760 1 As pz 13 0.546803 1 As py - 11 0.237213 1 As pz 17 0.236493 1 As pz - 10 -0.218086 1 As py 16 -0.217424 1 As py - - Vector 18 Occ=1.000000D+00 E=-1.953962D-01 - MO Center= 4.1D-15, -9.2D-17, 6.3D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.807884 1 As px 9 -0.322215 1 As px - 15 -0.321237 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.824594D-01 - MO Center= 4.8D-13, 1.6D-13, -6.5D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.067657 1 As s 4 -1.756463 1 As s - 24 -0.565205 1 As dxx 27 -0.565205 1 As dyy - 29 -0.565205 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.835312D-01 - MO Center= 5.6D-15, -7.9D-14, -5.2D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.272559 1 As py 13 1.133979 1 As py - 10 -0.314520 1 As py - - Vector 21 Occ=0.000000D+00 E= 1.835312D-01 - MO Center= 1.6D-13, -6.3D-15, 2.6D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.090658 1 As pz 14 0.971887 1 As pz - 15 0.666808 1 As px 12 0.594194 1 As px - 11 -0.269562 1 As pz 9 -0.164805 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.835312D-01 - MO Center= -6.4D-13, -7.2D-14, 3.9D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.087253 1 As px 12 0.968853 1 As px - 17 -0.661799 1 As pz 14 -0.589730 1 As pz - 9 -0.268720 1 As px 11 0.163567 1 As pz - - Vector 23 Occ=0.000000D+00 E= 3.589190D-01 - MO Center= -2.6D-17, 1.5D-17, 3.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.726489 1 As dyz 22 -0.433312 1 As dyz - 26 -0.346490 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 3.589190D-01 - MO Center= 4.2D-16, -1.7D-16, 3.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.747024 1 As dxy 19 -0.438466 1 As dxy - 26 -0.265912 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 3.589190D-01 - MO Center= 2.6D-16, 1.0D-16, 5.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.669031 1 As dxz 20 -0.418891 1 As dxz - 28 0.356426 1 As dyz 25 0.243696 1 As dxy - 29 0.198012 1 As dzz 24 -0.194467 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 3.589190D-01 - MO Center= -4.8D-16, 8.3D-17, -4.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.965647 1 As dzz 27 -0.723637 1 As dyy - 26 -0.298250 1 As dxz 23 -0.242357 1 As dzz - 24 -0.242010 1 As dxx 21 0.181617 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 3.589190D-01 - MO Center= -5.1D-15, 3.9D-16, -1.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.971844 1 As dxx 27 -0.715274 1 As dyy - 29 -0.256570 1 As dzz 26 0.246551 1 As dxz - 18 -0.243912 1 As dxx 21 0.179519 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.165717D+00 - MO Center= 1.4D-16, 3.6D-16, 1.1D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.470905 1 As s 24 -1.825088 1 As dxx - 27 -1.825088 1 As dyy 29 -1.825088 1 As dzz - 4 0.755033 1 As s 3 -0.635792 1 As s - 2 0.179646 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.761247D+01 - MO Center= -2.8D-17, 4.8D-17, -1.4D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.764823 1 As py 6 -0.484708 1 As px - 8 -0.407517 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.768999D+00 - MO Center= -1.9D-18, 4.8D-17, -1.4D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.133063 1 As s 2 -0.487826 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.858640D+00 - MO Center= -9.5D-17, -3.9D-17, 1.1D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.766681 1 As py 11 -0.691001 1 As pz - 9 0.330336 1 As px 7 0.306475 1 As py - 8 -0.276223 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.858640D+00 - MO Center= -2.7D-17, 1.3D-16, -4.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.814679 1 As pz 10 0.712915 1 As py - 8 0.325662 1 As pz 7 0.284983 1 As py - - Vector 9 Occ=1.000000D+00 E=-4.858640D+00 - MO Center= -9.8D-17, -3.4D-17, -3.1D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.030935 1 As px 6 0.412109 1 As px - 10 -0.279922 1 As py 11 0.182263 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.499742D+00 - MO Center= -1.2D-17, -6.5D-17, -2.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.673211 1 As dyz 20 0.373664 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.499742D+00 - MO Center= -3.1D-17, 2.5D-17, 4.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.346952 1 As dxz 19 1.002435 1 As dxy - 22 -0.355191 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.499742D+00 - MO Center= -2.2D-16, 1.1D-16, -8.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.389350 1 As dxy 20 -0.997226 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.499742D+00 - MO Center= -2.8D-17, -2.3D-16, 3.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.983035 1 As dyy 23 -0.596205 1 As dzz - 18 -0.386830 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.499742D+00 - MO Center= 6.2D-17, 1.2D-17, 3.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.912423 1 As dxx 23 -0.791569 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-4.029978D-01 - MO Center= 2.8D-16, 3.2D-16, -6.7D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.634365 1 As s 5 0.549685 1 As s - 3 -0.445440 1 As s - - Vector 16 Occ=0.000000D+00 E=-7.900896D-02 - MO Center= -2.0D-17, -6.5D-16, 2.6D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.579052 1 As pz 17 -0.354430 1 As pz - 13 0.334233 1 As py 11 -0.240068 1 As pz - 12 0.227736 1 As px 16 -0.204579 1 As py - - Vector 17 Occ=0.000000D+00 E=-7.900896D-02 - MO Center= 7.4D-16, 6.5D-16, 1.1D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.620306 1 As py 16 -0.379681 1 As py - 14 -0.289794 1 As pz 10 -0.257172 1 As py - 17 0.177379 1 As pz 12 -0.173539 1 As px - - Vector 18 Occ=0.000000D+00 E=-7.900896D-02 - MO Center= -1.7D-15, -2.7D-16, 3.1D-18, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.645675 1 As px 15 -0.395209 1 As px - 14 -0.282126 1 As pz 9 -0.267690 1 As px - 17 0.172685 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.340014D-01 - MO Center= 2.3D-15, 4.2D-14, -1.1D-15, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.243380 1 As py 13 1.203659 1 As py - 10 -0.341636 1 As py - - Vector 20 Occ=0.000000D+00 E= 2.340014D-01 - MO Center= -1.6D-15, -2.0D-16, -1.1D-14, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.231533 1 As pz 14 1.192191 1 As pz - 11 -0.338381 1 As pz 15 0.185014 1 As px - 12 0.179103 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.340014D-01 - MO Center= -5.0D-15, 2.2D-16, 7.6D-16, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.229994 1 As px 12 1.190701 1 As px - 9 -0.337958 1 As px 17 -0.183452 1 As pz - 14 -0.177592 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.378411D-01 - MO Center= 4.3D-15, -4.2D-14, 1.1D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.175317 1 As s 4 -1.726647 1 As s - 24 -0.625196 1 As dxx 27 -0.625196 1 As dyy - 29 -0.625196 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 5.037685D-01 - MO Center= -1.8D-17, 3.8D-16, 8.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.743426 1 As dyz 22 -0.422630 1 As dyz - 24 0.156789 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 5.037685D-01 - MO Center= -1.4D-15, 3.2D-16, -3.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.649401 1 As dxz 20 -0.399837 1 As dxz - 27 0.331187 1 As dyy 24 -0.280477 1 As dxx - 28 0.159101 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 5.037685D-01 - MO Center= -1.1D-16, 1.4D-16, 2.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.766218 1 As dxy 19 -0.428156 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 5.037685D-01 - MO Center= 3.6D-15, -8.8D-17, -1.8D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.915543 1 As dxx 29 -0.790638 1 As dzz - 26 0.335637 1 As dxz 28 -0.239583 1 As dyz - 18 -0.221940 1 As dxx 23 0.191661 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 5.037685D-01 - MO Center= -6.4D-16, -1.3D-15, -9.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.955599 1 As dyy 29 -0.637395 1 As dzz - 26 -0.533004 1 As dxz 24 -0.318205 1 As dxx - 21 -0.231650 1 As dyy 23 0.154513 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.248222D+00 - MO Center= 7.5D-17, -3.9D-17, -6.1D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.361344 1 As s 24 -1.807201 1 As dxx - 27 -1.807201 1 As dyy 29 -1.807201 1 As dzz - 4 0.791890 1 As s 3 -0.616209 1 As s - 2 0.180143 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 8 9 9 10 - overlap 1.000 1.000 0.879 0.961 0.865 1.000 0.871 0.690 0.724 0.944 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 16 17 18 22 19 - overlap 0.756 0.802 0.858 0.867 1.000 0.897 0.905 0.925 1.000 0.984 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 20 21 23 25 24 27 26 28 29 - overlap 0.917 0.907 0.971 0.982 0.924 0.736 0.773 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7513 (Exact = 3.7500) - - - Task times cpu: 7.6s wall: 7.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 TPSS Exchange (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 123.3 - Time prior to 1st pass: 123.3 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2233.7276101715 -2.23D+03 1.65D-02 5.29D-02 124.6 - 7.41D-03 4.07D-02 - d= 0,ls=0.0,diis 2 -2233.7448179561 -1.72D-02 5.66D-03 2.11D-03 125.8 - 3.97D-03 1.04D-03 - d= 0,ls=0.0,diis 3 -2233.7463285496 -1.51D-03 1.58D-03 5.28D-04 127.0 - 9.15D-04 3.32D-04 - d= 0,ls=0.0,diis 4 -2233.7466319752 -3.03D-04 5.60D-05 2.88D-06 128.2 - 3.88D-05 2.46D-06 - d= 0,ls=0.0,diis 5 -2233.7466327014 -7.26D-07 1.90D-06 9.26D-10 129.4 - 3.32D-06 5.18D-10 - - - Total DFT energy = -2233.746632701394 - One electron energy = -3110.221481128769 - Coulomb energy = 957.672528696123 - Exchange-Corr. energy = -81.197680268748 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000012232 - - Total iterative time = 6.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.770335D+01 - MO Center= 2.4D-17, 2.6D-17, -1.3D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.857953 1 As py 6 0.419799 1 As px - 8 -0.271793 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.816077D+00 - MO Center= 1.6D-16, 5.5D-17, 3.5D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.134655 1 As s 2 -0.487237 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.891885D+00 - MO Center= -1.7D-16, 1.4D-16, 2.7D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.041355 1 As px 6 0.416102 1 As px - 11 -0.283006 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.891885D+00 - MO Center= -3.3D-17, -1.6D-16, -5.1D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.052024 1 As py 7 0.420365 1 As py - 11 0.209099 1 As pz 9 0.150357 1 As px - - Vector 9 Occ=1.000000D+00 E=-4.891885D+00 - MO Center= -1.7D-17, -2.0D-17, -8.1D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.024338 1 As pz 8 0.409303 1 As pz - 9 0.257014 1 As px 10 -0.240329 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.517563D+00 - MO Center= -1.6D-18, -2.2D-17, 6.2D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.710748 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.517563D+00 - MO Center= 3.9D-17, -7.3D-18, -6.5D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.701466 1 As dxz 19 0.180508 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.517563D+00 - MO Center= 1.0D-16, -9.0D-17, 1.3D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.699461 1 As dxy 20 -0.181886 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.517563D+00 - MO Center= 2.4D-17, 9.4D-18, -4.5D-19, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.943325 1 As dxx 21 -0.721145 1 As dyy - 23 -0.222180 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.517563D+00 - MO Center= 5.3D-17, -9.9D-18, 1.7D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.962416 1 As dzz 21 -0.674500 1 As dyy - 18 -0.287916 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-5.292420D-01 - MO Center= 1.0D-15, -1.4D-15, 7.1D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.631544 1 As s 5 0.442325 1 As s - 3 -0.416053 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.012785D-01 - MO Center= 2.9D-16, -5.5D-17, -1.1D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.717001 1 As py 14 -0.363895 1 As pz - 16 -0.287975 1 As py 10 -0.286396 1 As py - - Vector 17 Occ=1.000000D+00 E=-2.012785D-01 - MO Center= -1.2D-16, 1.2D-16, -2.7D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.716265 1 As pz 13 0.368277 1 As py - 17 -0.287679 1 As pz 11 -0.286102 1 As pz - - Vector 18 Occ=1.000000D+00 E=-2.012785D-01 - MO Center= -6.5D-16, -7.1D-16, -7.4D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.802503 1 As px 15 -0.322316 1 As px - 9 -0.320549 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.724690D-01 - MO Center= 1.2D-13, -4.1D-13, 8.8D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.095475 1 As s 4 -1.748032 1 As s - 24 -0.579758 1 As dxx 27 -0.579758 1 As dyy - 29 -0.579758 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.748707D-01 - MO Center= 1.4D-13, 2.9D-13, -7.6D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.155759 1 As py 13 1.031751 1 As py - 15 0.544662 1 As px 12 0.486222 1 As px - 10 -0.286425 1 As py - - Vector 21 Occ=0.000000D+00 E= 1.748707D-01 - MO Center= 4.7D-15, -2.9D-15, -4.0D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.265760 1 As pz 14 1.129949 1 As pz - 11 -0.313686 1 As pz - - Vector 22 Occ=0.000000D+00 E= 1.748707D-01 - MO Center= -2.6D-13, 1.2D-13, -3.9D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.147020 1 As px 12 1.023950 1 As px - 16 -0.536073 1 As py 13 -0.478555 1 As py - 9 -0.284259 1 As px 17 0.174033 1 As pz - 14 0.155360 1 As pz - - Vector 23 Occ=0.000000D+00 E= 3.625834D-01 - MO Center= 6.2D-16, 4.4D-16, 2.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.550629 1 As dxz 25 0.485637 1 As dxy - 20 -0.390982 1 As dxz 28 0.347798 1 As dyz - 27 -0.320666 1 As dyy 29 0.278745 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 3.625834D-01 - MO Center= -3.1D-17, -3.3D-16, -5.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.799690 1 As dyy 26 0.747606 1 As dxz - 29 -0.735229 1 As dzz 28 -0.404834 1 As dyz - 21 -0.201637 1 As dyy 20 -0.188504 1 As dxz - 23 0.185383 1 As dzz 25 -0.185950 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 3.625834D-01 - MO Center= -4.2D-17, 7.1D-16, -7.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.672021 1 As dyz 22 -0.421590 1 As dyz - 25 -0.349108 1 As dxy 27 0.245697 1 As dyy - 29 -0.191136 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 3.625834D-01 - MO Center= -4.6D-16, 2.7D-16, -8.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.648537 1 As dxy 19 -0.415669 1 As dxy - 26 -0.387213 1 As dxz 27 0.267952 1 As dyy - 28 0.200498 1 As dyz 29 -0.159588 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 3.625834D-01 - MO Center= -5.7D-16, 1.8D-16, 2.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.010598 1 As dxx 29 -0.601398 1 As dzz - 27 -0.409200 1 As dyy 18 -0.254816 1 As dxx - 23 0.151639 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.160107D+00 - MO Center= -8.0D-17, 3.2D-16, 1.2D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.448356 1 As s 24 -1.822509 1 As dxx - 27 -1.822509 1 As dyy 29 -1.822509 1 As dzz - 4 0.770329 1 As s 3 -0.623192 1 As s - 2 0.180982 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.769989D+01 - MO Center= -1.8D-17, -1.2D-17, -3.0D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.710300 1 As py 6 0.693119 1 As px - - Vector 6 Occ=1.000000D+00 E=-6.810401D+00 - MO Center= 3.8D-17, 7.7D-17, 2.8D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.134045 1 As s 2 -0.487457 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.885340D+00 - MO Center= 7.1D-17, -8.1D-17, 2.1D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.079212 1 As px 6 0.431166 1 As px - - Vector 8 Occ=1.000000D+00 E=-4.885340D+00 - MO Center= 1.6D-17, -5.3D-17, 1.6D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.002046 1 As pz 10 -0.410507 1 As py - 8 0.400337 1 As pz 7 -0.164005 1 As py - - Vector 9 Occ=1.000000D+00 E=-4.885340D+00 - MO Center= -3.6D-17, -4.2D-17, -6.0D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.998120 1 As py 11 0.412910 1 As pz - 7 0.398769 1 As py 8 0.164965 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.506404D+00 - MO Center= -6.7D-17, 2.5D-16, -4.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.517661 1 As dyz 19 -0.606252 1 As dxy - 20 -0.513906 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.506404D+00 - MO Center= -7.2D-17, 3.1D-18, -1.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.537372 1 As dxy 22 0.701089 1 As dyz - 20 0.282742 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.506404D+00 - MO Center= -1.9D-17, -2.4D-17, 6.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.600441 1 As dxz 19 -0.451133 1 As dxy - 22 0.377161 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.506404D+00 - MO Center= -8.7D-17, -3.9D-17, 7.9D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.864882 1 As dxx 21 -0.832241 1 As dyy - 20 -0.202125 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-1.506404D+00 - MO Center= -9.8D-17, -8.7D-17, -2.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.990141 1 As dzz 21 -0.527667 1 As dyy - 18 -0.462474 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-4.089794D-01 - MO Center= 4.2D-16, -7.8D-16, 3.1D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.649414 1 As s 5 0.527625 1 As s - 3 -0.442933 1 As s - - Vector 16 Occ=0.000000D+00 E=-8.383665D-02 - MO Center= -1.7D-17, -5.7D-16, -8.6D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.710932 1 As px 15 -0.407312 1 As px - 9 -0.292279 1 As px - - Vector 17 Occ=0.000000D+00 E=-8.383665D-02 - MO Center= -7.5D-16, -9.9D-17, 8.1D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.674470 1 As py 16 -0.386421 1 As py - 10 -0.277288 1 As py 14 -0.255980 1 As pz - - Vector 18 Occ=0.000000D+00 E=-8.383665D-02 - MO Center= -4.9D-16, -2.0D-15, -5.9D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.663280 1 As pz 17 -0.380011 1 As pz - 11 -0.272688 1 As pz 13 0.261619 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.307395D-01 - MO Center= 9.7D-15, 5.8D-15, 1.7D-15, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.061891 1 As px 12 1.014338 1 As px - 16 0.637572 1 As py 13 0.609021 1 As py - 9 -0.286672 1 As px 17 0.180115 1 As pz - 10 -0.172121 1 As py 14 0.172049 1 As pz - - Vector 20 Occ=0.000000D+00 E= 2.307395D-01 - MO Center= 1.1D-13, -1.8D-13, 4.5D-15, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.074799 1 As py 13 1.026668 1 As py - 15 -0.640826 1 As px 12 -0.612129 1 As px - 10 -0.290156 1 As py 9 0.172999 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.307395D-01 - MO Center= -1.4D-14, -5.9D-15, 1.1D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.238309 1 As pz 14 1.182856 1 As pz - 11 -0.334298 1 As pz 15 -0.168173 1 As px - 12 -0.160642 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.324806D-01 - MO Center= -1.0D-13, 1.8D-13, -1.1D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.143237 1 As s 4 -1.733086 1 As s - 24 -0.605460 1 As dxx 27 -0.605460 1 As dyy - 29 -0.605460 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.861265D-01 - MO Center= 2.3D-15, 7.2D-16, 8.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.591862 1 As dxz 28 0.621721 1 As dyz - 25 -0.455141 1 As dxy 20 -0.386606 1 As dxz - 22 -0.150994 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 4.861265D-01 - MO Center= 1.2D-16, 6.6D-16, 1.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.706852 1 As dxy 19 -0.414533 1 As dxy - 26 0.392641 1 As dxz 28 0.243191 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 4.861265D-01 - MO Center= -7.1D-16, 1.7D-15, -2.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.632731 1 As dyz 26 -0.657892 1 As dxz - 22 -0.396532 1 As dyz 20 0.159778 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 4.861265D-01 - MO Center= -9.4D-17, 2.0D-16, 5.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 1.018036 1 As dyy 24 -0.562501 1 As dxx - 29 -0.455535 1 As dzz 21 -0.247244 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 4.861265D-01 - MO Center= -1.8D-16, -1.5D-17, -4.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -0.912554 1 As dzz 24 0.847435 1 As dxx - 23 0.221626 1 As dzz 18 -0.205811 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.223326D+00 - MO Center= 1.0D-16, 4.6D-16, 8.9D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.394535 1 As s 24 -1.814589 1 As dxx - 27 -1.814589 1 As dyy 29 -1.814589 1 As dzz - 4 0.776378 1 As s 3 -0.609769 1 As s - 2 0.178988 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 9 8 10 - overlap 1.000 1.000 0.992 0.915 0.923 1.000 0.963 0.979 0.949 0.869 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 13 14 15 17 18 16 22 19 - overlap 0.892 0.865 0.961 0.981 1.000 0.979 0.966 0.957 1.000 0.817 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 20 23 26 25 24 27 28 29 - overlap 0.988 0.821 0.787 0.741 0.898 0.873 0.878 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7512 (Exact = 3.7500) - - - Task times cpu: 6.7s wall: 6.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M05 Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 130.0 - Time prior to 1st pass: 130.0 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2233.5154792353 -2.23D+03 1.50D-02 4.03D-02 131.2 - 9.70D-03 4.41D-02 - d= 0,ls=0.0,diis 2 -2233.5314403905 -1.60D-02 5.68D-03 3.17D-03 132.3 - 4.24D-03 1.17D-03 - d= 0,ls=0.0,diis 3 -2233.5328765822 -1.44D-03 1.78D-03 5.01D-04 133.5 - 1.52D-03 3.46D-04 - d= 0,ls=0.0,diis 4 -2233.5332015788 -3.25D-04 2.69D-04 2.39D-05 134.6 - 2.49D-04 1.90D-05 - d= 0,ls=0.0,diis 5 -2233.5332120130 -1.04D-05 7.37D-06 1.42D-08 135.8 - 4.04D-05 9.69D-08 - d= 0,ls=0.0,diis 6 -2233.5332120411 -2.81D-08 1.91D-06 1.00D-09 136.9 - 6.51D-06 2.09D-09 - - - Total DFT energy = -2233.533212041105 - One electron energy = -3109.888495967618 - Coulomb energy = 957.329676402227 - Exchange-Corr. energy = -80.974392475714 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000013625 - - Total iterative time = 7.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.752462D+01 - MO Center= -1.5D-17, 9.1D-18, -1.2D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.644257 1 As py 6 0.626972 1 As px - 8 -0.422653 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.753070D+00 - MO Center= 6.4D-17, -5.3D-17, -3.0D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.130136 1 As s 2 -0.487620 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.835933D+00 - MO Center= -1.1D-16, 1.8D-16, -1.9D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.961637 1 As py 11 -0.456516 1 As pz - 7 0.383595 1 As py 9 0.204989 1 As px - 8 -0.182103 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.835933D+00 - MO Center= 6.8D-17, 1.6D-16, -1.7D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.038883 1 As px 6 0.414408 1 As px - 11 0.299329 1 As pz - - Vector 9 Occ=1.000000D+00 E=-4.835933D+00 - MO Center= -8.0D-17, 1.1D-16, 1.1D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.936573 1 As pz 10 0.494095 1 As py - 8 0.373596 1 As pz 9 -0.232110 1 As px - 7 0.197093 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.496420D+00 - MO Center= -2.8D-18, -1.7D-16, 4.4D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.686713 1 As dyz 21 -0.151465 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-1.496420D+00 - MO Center= -2.9D-17, 2.0D-17, 9.3D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.500588 1 As dxz 21 0.397825 1 As dyy - 18 -0.339950 1 As dxx 19 0.297404 1 As dxy - 22 0.210216 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.496420D+00 - MO Center= -6.6D-17, 2.0D-17, -4.3D-21, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -0.779573 1 As dyy 20 0.765603 1 As dxz - 18 0.739227 1 As dxx 22 -0.192033 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.496420D+00 - MO Center= -3.4D-17, -1.2D-17, 1.3D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.669686 1 As dxy 20 -0.305959 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-1.496420D+00 - MO Center= 3.6D-17, -7.9D-19, 1.4D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.979969 1 As dzz 18 -0.543341 1 As dxx - 21 -0.436628 1 As dyy 19 0.207658 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-5.046114D-01 - MO Center= 2.6D-15, -2.2D-16, -6.5D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.614506 1 As s 5 0.409041 1 As s - 3 -0.394329 1 As s - - Vector 16 Occ=1.000000D+00 E=-1.917170D-01 - MO Center= 3.6D-15, 9.9D-16, 1.4D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.780041 1 As pz 17 -0.337334 1 As pz - 11 -0.311666 1 As pz - - Vector 17 Occ=1.000000D+00 E=-1.917170D-01 - MO Center= -5.9D-16, -9.9D-16, -2.5D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.695535 1 As px 13 0.353507 1 As py - 15 -0.300789 1 As px 9 -0.277901 1 As px - 16 -0.152876 1 As py - - Vector 18 Occ=1.000000D+00 E=-1.917170D-01 - MO Center= 3.1D-16, 1.0D-15, -2.4D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.706100 1 As py 12 -0.355806 1 As px - 16 -0.305358 1 As py 10 -0.282123 1 As py - 15 0.153871 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.636357D-01 - MO Center= 1.7D-13, 2.4D-14, -1.2D-14, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.256924 1 As px 12 1.137251 1 As px - 9 -0.315715 1 As px 16 0.181382 1 As py - 13 0.164112 1 As py - - Vector 20 Occ=0.000000D+00 E= 1.636357D-01 - MO Center= 4.5D-17, -6.6D-16, 4.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.149057 1 As py 13 1.039654 1 As py - 17 -0.509561 1 As pz 14 -0.461045 1 As pz - 10 -0.288621 1 As py 15 -0.203469 1 As px - 12 -0.184097 1 As px - - Vector 21 Occ=0.000000D+00 E= 1.636357D-01 - MO Center= -2.3D-15, -1.0D-13, -2.3D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.163230 1 As pz 14 1.052479 1 As pz - 16 0.517834 1 As py 13 0.468531 1 As py - 11 -0.292181 1 As pz - - Vector 22 Occ=0.000000D+00 E= 1.715253D-01 - MO Center= -1.6D-13, 8.1D-14, 2.5D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.156167 1 As s 4 -1.739910 1 As s - 24 -0.612781 1 As dxx 27 -0.612781 1 As dyy - 29 -0.612781 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 3.399595D-01 - MO Center= -2.0D-16, -2.8D-16, 2.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.706798 1 As dyz 22 -0.425192 1 As dyz - 26 0.246264 1 As dxz 29 -0.197022 1 As dzz - 25 -0.188736 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 3.399595D-01 - MO Center= -2.0D-15, -4.5D-17, 3.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.887350 1 As dxx 29 -0.767326 1 As dzz - 25 0.443977 1 As dxy 26 -0.338018 1 As dxz - 18 -0.221054 1 As dxx 23 0.191154 1 As dzz - 28 -0.184832 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 3.399595D-01 - MO Center= 8.3D-16, -9.4D-16, 9.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.165085 1 As dxz 25 -0.917012 1 As dxy - 27 -0.496953 1 As dyy 24 0.421966 1 As dxx - 20 -0.290242 1 As dxz 28 -0.259019 1 As dyz - 19 0.228443 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 3.399595D-01 - MO Center= -4.3D-16, 3.5D-18, 5.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.922215 1 As dxy 27 -0.814426 1 As dyy - 29 0.614470 1 As dzz 28 0.315387 1 As dyz - 19 -0.229739 1 As dxy 21 0.202887 1 As dyy - 24 0.199956 1 As dxx 23 -0.153075 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 3.399595D-01 - MO Center= -4.3D-15, 9.5D-16, 2.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.256709 1 As dxz 25 1.096621 1 As dxy - 27 0.332413 1 As dyy 20 -0.313068 1 As dxz - 19 -0.273187 1 As dxy 29 -0.177290 1 As dzz - 24 -0.155123 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.117338D+00 - MO Center= -2.4D-16, -6.3D-17, -2.9D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.393068 1 As s 24 -1.808881 1 As dxx - 27 -1.808881 1 As dyy 29 -1.808881 1 As dzz - 4 0.808411 1 As s 3 -0.636390 1 As s - 2 0.183338 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.751980D+01 - MO Center= -3.5D-17, -2.3D-17, -5.6D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.757435 1 As pz 6 0.505020 1 As px - 7 0.397551 1 As py - - Vector 6 Occ=1.000000D+00 E=-6.749240D+00 - MO Center= -8.5D-18, -9.8D-18, -4.6D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.130492 1 As s 2 -0.487245 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.830890D+00 - MO Center= 1.3D-16, 3.0D-17, 1.1D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.829894 1 As px 10 -0.492000 1 As py - 11 0.493120 1 As pz 6 0.331076 1 As px - 7 -0.196277 1 As py 8 0.196724 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.830890D+00 - MO Center= -1.4D-17, -5.7D-17, 1.4D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.927587 1 As pz 10 0.498049 1 As py - 8 0.370049 1 As pz 9 -0.255902 1 As px - 7 0.198690 1 As py - - Vector 9 Occ=1.000000D+00 E=-4.830890D+00 - MO Center= -1.7D-17, 3.2D-17, 1.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.826946 1 As py 9 0.647878 1 As px - 7 0.329899 1 As py 11 -0.265276 1 As pz - 6 0.258463 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.490174D+00 - MO Center= -5.1D-18, -5.4D-17, -3.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.697016 1 As dyz 20 0.213518 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.490174D+00 - MO Center= 6.8D-17, 8.5D-19, 1.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.696068 1 As dxz 22 -0.213771 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.490174D+00 - MO Center= 2.8D-17, -1.7D-17, 3.1D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -0.874248 1 As dyy 18 0.834604 1 As dxx - - Vector 13 Occ=1.000000D+00 E=-1.490174D+00 - MO Center= -4.2D-17, 1.9D-17, -2.0D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.703645 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.490174D+00 - MO Center= -3.7D-17, -5.0D-17, 1.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.985348 1 As dzz 18 -0.525217 1 As dxx - 21 -0.460131 1 As dyy 19 0.151162 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-4.472377D-01 - MO Center= -8.4D-16, -3.0D-15, -3.8D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.704006 1 As s 5 0.495998 1 As s - 3 -0.428647 1 As s 2 0.153119 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.166172D-01 - MO Center= 3.7D-16, -8.4D-16, -1.7D-15, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.436981 1 As px 13 -0.427590 1 As py - 14 0.421040 1 As pz 15 -0.232276 1 As px - 16 0.227284 1 As py 17 -0.223802 1 As pz - 9 -0.178589 1 As px 10 0.174751 1 As py - 11 -0.172075 1 As pz - - Vector 17 Occ=0.000000D+00 E=-1.166172D-01 - MO Center= 9.1D-16, 1.4D-15, -3.6D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605746 1 As py 14 0.327907 1 As pz - 16 -0.321982 1 As py 12 0.276782 1 As px - 10 -0.247562 1 As py 17 -0.174298 1 As pz - - Vector 18 Occ=0.000000D+00 E=-1.166172D-01 - MO Center= -3.7D-16, -1.0D-15, -2.2D-15, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.532446 1 As px 14 -0.516006 1 As pz - 15 -0.283020 1 As px 17 0.274281 1 As pz - 9 -0.217605 1 As px 11 0.210886 1 As pz - - Vector 19 Occ=0.000000D+00 E= 1.644552D-01 - MO Center= 3.5D-14, 3.2D-15, -3.9D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.190194 1 As s 4 -1.716228 1 As s - 24 -0.624145 1 As dxx 27 -0.624145 1 As dyy - 29 -0.624145 1 As dzz 3 -0.152529 1 As s - - Vector 20 Occ=0.000000D+00 E= 1.901630D-01 - MO Center= 1.0D-14, -1.0D-15, 2.1D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.133310 1 As pz 14 1.066564 1 As pz - 15 0.543337 1 As px 12 0.511337 1 As px - 11 -0.300565 1 As pz - - Vector 21 Occ=0.000000D+00 E= 1.901630D-01 - MO Center= -4.5D-14, 7.3D-15, 2.2D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.119105 1 As px 12 1.053195 1 As px - 17 -0.545362 1 As pz 14 -0.513243 1 As pz - 9 -0.296798 1 As px 16 -0.181230 1 As py - 13 -0.170557 1 As py - - Vector 22 Occ=0.000000D+00 E= 1.901630D-01 - MO Center= -1.4D-15, -9.6D-15, 2.3D-16, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.243689 1 As py 13 1.170442 1 As py - 10 -0.329839 1 As py 15 0.187215 1 As px - 12 0.176189 1 As px - - Vector 23 Occ=0.000000D+00 E= 4.482480D-01 - MO Center= 5.0D-16, 1.3D-15, 5.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.577826 1 As dxy 28 0.515770 1 As dyz - 19 -0.389728 1 As dxy 27 -0.312027 1 As dyy - 29 0.239594 1 As dzz 26 0.227395 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 4.482480D-01 - MO Center= 6.8D-16, 7.1D-16, 5.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 0.868885 1 As dxz 27 -0.808067 1 As dyy - 24 0.503867 1 As dxx 25 -0.447344 1 As dxy - 28 -0.416444 1 As dyz 29 0.304200 1 As dzz - 20 -0.214617 1 As dxz 21 0.199595 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 4.482480D-01 - MO Center= -9.1D-16, 6.8D-16, 1.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.296460 1 As dxz 28 -0.699561 1 As dyz - 27 0.523909 1 As dyy 25 0.359621 1 As dxy - 20 -0.320230 1 As dxz 29 -0.294839 1 As dzz - 24 -0.229070 1 As dxx 22 0.172794 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 4.482480D-01 - MO Center= 5.5D-16, 1.4D-15, 1.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.270851 1 As dyz 26 0.764293 1 As dxz - 25 -0.551797 1 As dxy 24 -0.433295 1 As dxx - 29 0.339496 1 As dzz 22 -0.313904 1 As dyz - 20 -0.188783 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 4.482480D-01 - MO Center= -6.3D-17, -6.3D-16, 1.8D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.830842 1 As dzz 28 -0.763803 1 As dyz - 24 -0.736942 1 As dxx 26 -0.235936 1 As dxz - 23 -0.205221 1 As dzz 22 0.188662 1 As dyz - 18 0.182027 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.199357D+00 - MO Center= 4.4D-16, 2.5D-16, -1.2D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.346470 1 As s 24 -1.802781 1 As dxx - 27 -1.802781 1 As dyy 29 -1.802781 1 As dzz - 4 0.779485 1 As s 3 -0.626584 1 As s - 2 0.175121 1 As s - + 5 3.301858 1 As s 24 -1.798235 1 As dxx + 27 -1.798235 1 As dyy 29 -1.798235 1 As dzz + 4 0.852045 1 As s 3 -0.586317 1 As s + 2 0.187840 1 As s 18 -0.158829 1 As dxx + 21 -0.158829 1 As dyy 23 -0.158829 1 As dzz + alpha - beta orbital overlaps ----------------------------- @@ -13505,38 +9625,141 @@ set dft:direct F alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 5 4 3 6 9 7 8 10 - overlap 1.000 1.000 0.748 0.789 0.919 1.000 0.893 0.893 1.000 0.960 + overlap 1.000 1.000 0.746 0.818 0.860 1.000 0.992 0.754 0.746 0.788 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 16 21 22 - overlap 0.878 0.896 0.992 0.999 0.998 0.619 0.765 0.767 0.888 0.877 + beta 12 11 13 14 15 16 17 18 19 20 + overlap 0.990 0.778 0.921 0.954 1.000 0.971 0.952 0.948 1.000 0.975 alpha 21 22 23 24 25 26 27 28 29 - beta 20 19 26 27 24 23 25 28 29 - overlap 0.808 1.000 0.718 0.739 0.897 0.774 0.840 0.999 1.000 + beta 22 21 23 24 25 26 27 28 29 + overlap 0.972 0.971 0.963 0.956 0.992 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7536 (Exact = 3.7500) - - - Task times cpu: 7.6s wall: 7.6s + = 3.7510 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.83E-4 2.87E-4 2.90E-4 4.84E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.47E-2 6.70E-2 6.75E-2 6.75E-2 6.75E-2 6.75E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.39 0.39 0.39 0.40 0.40 0.40 6.62E-2 0.0 0.0 0.0 +dft:xcrho 42 63 72 3.70E-2 3.90E-2 4.20E-2 3.84E-2 3.93E-2 4.07E-2 5.66E-4 0.0 0.0 0.0 +dft:tabcd 42 63 72 2.70E-2 2.85E-2 3.20E-2 2.82E-2 2.92E-2 2.98E-2 4.14E-4 0.0 0.0 0.0 +dft:ebf 42 63 72 1.50E-2 1.57E-2 1.70E-2 1.42E-2 1.45E-2 1.48E-2 2.06E-4 0.0 0.0 0.0 +dft:excf 42 63 72 1.20E-2 1.35E-2 1.40E-2 1.30E-2 1.35E-2 1.41E-2 1.95E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 1.78E-3 1.78E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.61E-5 4.91E-5 8.19E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.45E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 4.83E-3 4.83E-3 4.83E-3 8.05E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.39 0.39 0.39 0.40 0.40 0.40 6.63E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.00E-3 5.00E-3 3.68E-3 3.77E-3 3.80E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 1.00E-2 1.20E-2 1.23E-2 1.24E-2 1.24E-2 1.24E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.47 0.48 0.49 0.49 0.49 0.49 0.49 0.0 0.0 0.0 +dft:total 1 1 1 0.49 0.49 0.50 0.51 0.51 0.51 0.51 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + Task times cpu: 0.5s wall: 0.5s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F T F 0.000000 1.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -13554,12 +9777,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Filatov Thiel 1997 Method X Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -13571,7 +9794,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13586,7 +9809,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -13595,17 +9818,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M05-2X Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -13614,217 +9832,7260 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 8.0 + Time prior to 1st pass: 8.0 - Time after variat. SCF: 137.5 - Time prior to 1st pass: 137.5 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2232.5465314274 -2.23D+03 1.78D-02 7.98D-01 138.7 + d= 0,ls=0.0,diis 1 -2233.8208079316 -2.23D+03 1.66D-02 6.18D-02 8.1 + 7.32D-03 5.12D-02 + d= 0,ls=0.0,diis 2 -2233.8365816847 -1.58D-02 6.13D-03 2.23D-03 8.2 + 4.14D-03 1.06D-03 + d= 0,ls=0.0,diis 3 -2233.8381181072 -1.54D-03 1.82D-03 6.98D-04 8.3 + 1.04D-03 4.24D-04 + d= 0,ls=0.0,diis 4 -2233.8385266746 -4.09D-04 6.74D-05 3.01D-06 8.4 + 4.93D-05 2.96D-06 + d= 0,ls=0.0,diis 5 -2233.8385275227 -8.48D-07 2.17D-06 1.07D-09 8.5 + 3.58D-06 7.90D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2233.838527522675 + One electron energy = -3110.316611192359 + Coulomb energy = 957.772537256700 + Exchange-Corr. energy = -81.294453587016 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000012342 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.762303D+01 + MO Center= 2.8D-17, 7.8D-18, -4.4D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.820175 1 As px 8 -0.559618 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.757078D+00 + MO Center= -2.4D-16, 6.1D-17, -5.0D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.127721 1 As s 2 -0.488373 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.856243D+00 + MO Center= 4.0D-17, 8.8D-18, 6.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.082875 1 As pz 8 0.432832 1 As pz + + Vector 8 Occ=1.000000D+00 E=-4.856243D+00 + MO Center= 4.3D-17, 8.9D-17, -6.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.807355 1 As py 9 0.721954 1 As px + 7 0.322705 1 As py 6 0.288570 1 As px + + Vector 9 Occ=1.000000D+00 E=-4.856243D+00 + MO Center= 1.9D-16, -2.7D-16, -4.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.807489 1 As px 10 -0.721679 1 As py + 6 0.322759 1 As px 7 -0.288460 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.512097D+00 + MO Center= 8.3D-17, 1.1D-17, -1.0D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.914654 1 As dyy 18 -0.754533 1 As dxx + 22 -0.264154 1 As dyz 23 -0.160121 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.512097D+00 + MO Center= -1.8D-17, 5.1D-17, 3.8D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.650938 1 As dyz 19 -0.274300 1 As dxy + 20 -0.186032 1 As dxz 21 0.177310 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.512097D+00 + MO Center= -8.4D-18, 8.2D-18, -1.0D-16, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.881234 1 As dxz 23 0.815983 1 As dzz + 18 -0.557857 1 As dxx 21 -0.258126 1 As dyy + 22 0.227345 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.512097D+00 + MO Center= -1.1D-16, 1.2D-17, 1.3D-16, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.456768 1 As dxz 23 -0.513917 1 As dzz + 18 0.305082 1 As dxx 21 0.208835 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-1.512097D+00 + MO Center= -6.5D-17, 1.1D-17, -1.2D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.682577 1 As dxy 22 0.290865 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-5.153435D-01 + MO Center= 4.3D-16, -1.1D-15, 6.1D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.636321 1 As s 5 0.435367 1 As s + 3 -0.412741 1 As s + + Vector 16 Occ=1.000000D+00 E=-1.936490D-01 + MO Center= 9.9D-16, -1.7D-15, 1.7D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.551697 1 As pz 13 -0.471870 1 As py + 12 -0.349335 1 As px 17 -0.222937 1 As pz + 11 -0.220316 1 As pz 16 0.190680 1 As py + 10 0.188437 1 As py + + Vector 17 Occ=1.000000D+00 E=-1.936490D-01 + MO Center= 2.6D-16, -4.3D-16, 5.7D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.587104 1 As pz 13 0.441636 1 As py + 12 0.330654 1 As px 17 -0.237245 1 As pz + 11 -0.234455 1 As pz 16 -0.178462 1 As py + 10 -0.176364 1 As py + + Vector 18 Occ=1.000000D+00 E=-1.936490D-01 + MO Center= 9.9D-17, -1.9D-16, 2.1D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.646296 1 As px 13 -0.481001 1 As py + 15 -0.261164 1 As px 9 -0.258093 1 As px + 16 0.194370 1 As py 10 0.192084 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.696666D-01 + MO Center= 1.1D-13, -7.8D-15, -6.5D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.084711 1 As s 4 -1.751844 1 As s + 24 -0.573128 1 As dxx 27 -0.573128 1 As dyy + 29 -0.573128 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.748012D-01 + MO Center= -1.4D-14, 2.3D-14, -1.4D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.954485 1 As py 13 0.853006 1 As py + 15 -0.604102 1 As px 17 -0.596983 1 As pz + 12 -0.539875 1 As px 14 -0.533513 1 As pz + 10 -0.236824 1 As py + + Vector 21 Occ=0.000000D+00 E= 1.748012D-01 + MO Center= -5.8D-14, -4.5D-14, -1.2D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.004972 1 As px 12 0.898125 1 As px + 16 0.762557 1 As py 13 0.681483 1 As py + 9 -0.249350 1 As px 17 0.202257 1 As pz + 10 -0.189203 1 As py 14 0.180754 1 As pz + + Vector 22 Occ=0.000000D+00 E= 1.748012D-01 + MO Center= -4.2D-14, 3.1D-14, 9.1D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.111338 1 As pz 14 0.993183 1 As pz + 15 -0.507407 1 As px 12 -0.453461 1 As px + 16 0.373945 1 As py 13 0.334188 1 As py + 11 -0.275742 1 As pz + + Vector 23 Occ=0.000000D+00 E= 3.533788D-01 + MO Center= -7.6D-16, 3.0D-16, -3.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 -0.759310 1 As dxz 24 0.707833 1 As dxx + 28 0.708961 1 As dyz 29 -0.695125 1 As dzz + 25 -0.279928 1 As dxy 20 0.190205 1 As dxz + 18 -0.177310 1 As dxx 22 -0.177593 1 As dyz + 23 0.174127 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 3.533788D-01 + MO Center= -4.3D-17, 1.8D-18, -4.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.191326 1 As dxz 25 0.930888 1 As dxy + 28 0.801616 1 As dyz 20 -0.298424 1 As dxz + 24 0.251165 1 As dxx 19 -0.233185 1 As dxy + 22 -0.200802 1 As dyz 29 -0.172112 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 3.533788D-01 + MO Center= 4.2D-16, 5.6D-16, -4.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.408133 1 As dxy 26 -0.739507 1 As dxz + 28 -0.698104 1 As dyz 19 -0.352733 1 As dxy + 20 0.185244 1 As dxz 24 0.183477 1 As dxx + 22 0.174873 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.533788D-01 + MO Center= -6.8D-17, -3.8D-17, -1.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.222190 1 As dyz 26 -0.763295 1 As dxz + 29 0.490039 1 As dzz 24 -0.470202 1 As dxx + 25 0.355951 1 As dxy 22 -0.306155 1 As dyz + 20 0.191203 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 3.533788D-01 + MO Center= -5.5D-16, 3.2D-15, 1.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.008206 1 As dyy 29 -0.535725 1 As dzz + 24 -0.472481 1 As dxx 25 0.268065 1 As dxy + 21 -0.252553 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.141384D+00 + MO Center= -3.6D-16, -2.8D-16, -8.3D-18, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.457176 1 As s 24 -1.823915 1 As dxx + 27 -1.823915 1 As dyy 29 -1.823915 1 As dzz + 4 0.764762 1 As s 3 -0.625737 1 As s + 2 0.180875 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.761909D+01 + MO Center= -1.0D-17, -1.2D-17, 4.8D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.862593 1 As py 8 -0.371778 1 As pz + 6 -0.322112 1 As px + + Vector 6 Occ=1.000000D+00 E=-6.752295D+00 + MO Center= 6.0D-17, 8.6D-17, 2.2D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.127297 1 As s 2 -0.488622 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.850518D+00 + MO Center= -6.9D-19, -1.0D-17, -1.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.745621 1 As px 10 -0.606436 1 As py + 11 0.501121 1 As pz 6 0.297988 1 As px + 7 -0.242363 1 As py 8 0.200274 1 As pz + + Vector 8 Occ=1.000000D+00 E=-4.850518D+00 + MO Center= 2.7D-17, -6.8D-17, 1.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.907420 1 As pz 9 -0.592425 1 As px + 8 0.362652 1 As pz 6 -0.236764 1 As px + + Vector 9 Occ=1.000000D+00 E=-4.850518D+00 + MO Center= 5.1D-17, -2.5D-17, -1.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.898116 1 As py 9 0.517609 1 As px + 7 0.358934 1 As py 11 0.316710 1 As pz + 6 0.206863 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.501609D+00 + MO Center= -3.2D-18, 1.0D-16, 3.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.835498 1 As dyy 22 0.726791 1 As dyz + 18 -0.676439 1 As dxx 20 0.222131 1 As dxz + 23 -0.159059 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.501609D+00 + MO Center= -6.9D-17, 1.8D-16, -7.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.440312 1 As dyz 20 -0.578443 1 As dxz + 18 0.373816 1 As dxx 19 -0.324678 1 As dxy + 21 -0.250498 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.501609D+00 + MO Center= 2.8D-17, 3.6D-17, 4.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.021945 1 As dxz 19 0.751047 1 As dxy + 22 0.586272 1 As dyz 23 0.548263 1 As dzz + 21 -0.429023 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-1.501609D+00 + MO Center= -1.2D-16, -4.7D-17, -4.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.800556 1 As dzz 20 0.787786 1 As dxz + 18 0.609674 1 As dxx 19 0.479424 1 As dxy + 21 0.190882 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-1.501609D+00 + MO Center= 9.2D-17, 6.1D-17, -3.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.428315 1 As dxy 20 -0.949202 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-4.026025D-01 + MO Center= -1.3D-16, -2.7D-16, 8.0D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.645945 1 As s 5 0.528091 1 As s + 3 -0.442110 1 As s + + Vector 16 Occ=0.000000D+00 E=-8.078709D-02 + MO Center= 2.5D-15, -1.1D-15, 7.7D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.614331 1 As pz 17 -0.356057 1 As pz + 12 0.266708 1 As px 13 -0.265670 1 As py + 11 -0.252768 1 As pz 15 -0.154580 1 As px + 16 0.153978 1 As py + + Vector 17 Occ=0.000000D+00 E=-8.078709D-02 + MO Center= 1.3D-15, -1.3D-16, -5.8D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.659601 1 As py 16 -0.382295 1 As py + 14 0.289720 1 As pz 10 -0.271394 1 As py + 17 -0.167917 1 As pz + + Vector 18 Occ=0.000000D+00 E=-8.078709D-02 + MO Center= 5.4D-16, -2.3D-15, -1.2D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.669236 1 As px 15 -0.387879 1 As px + 9 -0.275358 1 As px 14 -0.240367 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.304962D-01 + MO Center= -5.7D-16, -5.8D-15, 4.3D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.239333 1 As pz 14 1.186581 1 As pz + 11 -0.335423 1 As pz 16 -0.166841 1 As py + 13 -0.159739 1 As py + + Vector 20 Occ=0.000000D+00 E= 2.304962D-01 + MO Center= -3.3D-15, 5.3D-15, 6.8D-16, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.058494 1 As py 13 1.013440 1 As py + 15 -0.652137 1 As px 12 -0.624379 1 As px + 10 -0.286479 1 As py 9 0.176500 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.304962D-01 + MO Center= -4.9D-14, -3.0D-14, -4.5D-15, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.067005 1 As px 12 1.021588 1 As px + 16 0.644770 1 As py 13 0.617325 1 As py + 9 -0.288783 1 As px 10 -0.174506 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.365005D-01 + MO Center= 5.3D-14, 3.0D-14, -3.9D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.144226 1 As s 4 -1.733514 1 As s + 24 -0.606398 1 As dxx 27 -0.606398 1 As dyy + 29 -0.606398 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.857230D-01 + MO Center= -1.7D-15, 4.3D-15, 7.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.558790 1 As dxy 28 0.589182 1 As dyz + 19 -0.376902 1 As dxy 26 0.330806 1 As dxz + 29 0.281625 1 As dzz 27 -0.173460 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 4.857230D-01 + MO Center= -3.1D-17, -2.6D-16, 6.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.622231 1 As dyz 26 -0.504108 1 As dxz + 25 -0.441364 1 As dxy 22 -0.392241 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 4.857230D-01 + MO Center= 9.9D-16, 2.6D-16, -1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.940798 1 As dxx 29 -0.753082 1 As dzz + 25 0.377085 1 As dxy 18 -0.227477 1 As dxx + 27 -0.187717 1 As dyy 23 0.182088 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 4.857230D-01 + MO Center= -9.4D-16, -7.8D-16, -1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.987909 1 As dyy 29 -0.616295 1 As dzz + 24 -0.371614 1 As dxx 25 0.368565 1 As dxy + 21 -0.238868 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 4.857230D-01 + MO Center= -1.8D-15, -1.2D-16, -4.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.660036 1 As dxz 25 -0.475326 1 As dxy + 20 -0.401382 1 As dxz 28 0.377750 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.220497D+00 + MO Center= -9.4D-19, 1.5D-16, 2.1D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.393062 1 As s 24 -1.813859 1 As dxx + 27 -1.813859 1 As dyy 29 -1.813859 1 As dzz + 4 0.777018 1 As s 3 -0.613303 1 As s + 2 0.179299 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 8 9 7 10 + overlap 1.000 1.000 0.844 0.886 0.943 1.000 0.834 0.940 0.877 0.816 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 18 17 18 22 20 + overlap 0.843 0.739 0.838 0.819 1.000 0.724 0.787 0.648 1.000 0.826 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 19 25 23 27 24 26 28 29 + overlap 0.989 0.825 0.693 0.701 0.688 0.642 0.991 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.35E-4 2.37E-4 2.38E-4 4.76E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.90E-2 6.37E-2 6.60E-2 6.79E-2 6.79E-2 6.79E-2 6.79E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.45 0.45 0.45 0.46 0.46 0.46 9.12E-2 0.0 0.0 0.0 +dft:xcrho 40 52 60 8.70E-2 8.90E-2 9.20E-2 8.75E-2 8.92E-2 9.10E-2 1.52E-3 0.0 0.0 0.0 +dft:tabcd 40 52 60 0.13 0.13 0.13 0.13 0.13 0.14 2.26E-3 0.0 0.0 0.0 +dft:ebf 40 52 60 3.40E-2 3.70E-2 3.90E-2 3.77E-2 3.84E-2 4.02E-2 6.71E-4 0.0 0.0 0.0 +dft:excf 40 52 60 4.10E-2 4.35E-2 4.60E-2 4.11E-2 4.29E-2 4.50E-2 7.50E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.75E-3 2.00E-3 1.49E-3 1.49E-3 1.49E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.77E-5 3.95E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.22E-3 1.22E-3 1.22E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 4.00E-3 4.01E-3 4.01E-3 8.02E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.45 0.45 0.46 0.46 0.46 0.46 9.13E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.50E-3 2.00E-3 3.07E-3 3.14E-3 3.17E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 1.05E-2 1.20E-2 1.28E-2 1.29E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.53 0.54 0.54 0.55 0.55 0.55 0.55 0.0 0.0 0.0 +dft:total 1 1 1 0.55 0.55 0.56 0.56 0.56 0.56 0.56 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.34D-04s + + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F T T F 0.000000 1.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Gill 1996 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 8.6 + Time prior to 1st pass: 8.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2234.0400689335 -2.23D+03 1.75D-02 1.01D-01 8.7 + 7.74D-03 8.93D-02 + d= 0,ls=0.0,diis 2 -2234.0570278139 -1.70D-02 7.12D-03 2.92D-03 8.8 + 3.82D-03 1.15D-03 + d= 0,ls=0.0,diis 3 -2234.0589299197 -1.90D-03 2.09D-03 9.90D-04 8.9 + 1.02D-03 5.96D-04 + d= 0,ls=0.0,diis 4 -2234.0594772095 -5.47D-04 9.07D-05 3.08D-06 9.0 + 5.15D-05 3.39D-06 + d= 0,ls=0.0,diis 5 -2234.0594783817 -1.17D-06 7.69D-07 1.47D-10 9.0 + 7.94D-06 1.98D-09 + d= 0,ls=0.0,diis 6 -2234.0594783826 -8.77D-10 3.81D-07 8.42D-12 9.1 + 1.29D-07 1.17D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2234.059478382563 + One electron energy = -3110.598484712104 + Coulomb energy = 958.063893584240 + Exchange-Corr. energy = -81.524887254699 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000012005 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.769554D+01 + MO Center= 1.2D-17, 1.6D-17, 2.2D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.935823 1 As px 7 0.275478 1 As py + 8 0.186004 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.756121D+00 + MO Center= -2.2D-16, -1.9D-17, -1.5D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.125002 1 As s 2 -0.488608 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.866236D+00 + MO Center= -5.0D-17, 4.8D-17, -3.0D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.931552 1 As pz 9 -0.503485 1 As px + 8 0.372157 1 As pz 10 0.227806 1 As py + 6 -0.201143 1 As px + + Vector 8 Occ=1.000000D+00 E=-4.866236D+00 + MO Center= -8.1D-17, 2.4D-16, -5.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.999171 1 As py 9 0.417726 1 As px + 7 0.399170 1 As py 6 0.166882 1 As px + + Vector 9 Occ=1.000000D+00 E=-4.866236D+00 + MO Center= -4.2D-18, -1.4D-16, -5.4D-18, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.863244 1 As px 11 0.552311 1 As pz + 10 -0.350634 1 As py 6 0.344867 1 As px + 8 0.220649 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.526648D+00 + MO Center= 1.9D-16, -4.6D-17, -4.3D-18, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.942592 1 As dxx 21 -0.722042 1 As dyy + 23 -0.220550 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.526648D+00 + MO Center= 1.6D-18, 4.6D-17, 2.3D-16, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959113 1 As dzz 21 -0.674967 1 As dyy + 18 -0.284146 1 As dxx 22 0.154218 1 As dyz + + Vector 12 Occ=1.000000D+00 E=-1.526648D+00 + MO Center= 4.0D-17, -2.4D-17, -1.6D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.538629 1 As dxy 20 0.607403 1 As dxz + 22 0.435192 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.526648D+00 + MO Center= -4.2D-19, 4.8D-19, -3.8D-18, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.444023 1 As dyz 20 -0.903946 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.526648D+00 + MO Center= 3.9D-17, 3.9D-17, -2.3D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.322582 1 As dxz 22 0.793761 1 As dyz + 19 -0.745689 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-5.206965D-01 + MO Center= -3.1D-16, 2.2D-16, -2.8D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.641710 1 As s 5 0.443692 1 As s + 3 -0.418146 1 As s + + Vector 16 Occ=1.000000D+00 E=-1.975554D-01 + MO Center= 1.4D-15, 1.4D-15, -2.1D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.707592 1 As py 12 0.381741 1 As px + 10 -0.282221 1 As py 16 -0.280585 1 As py + 9 -0.152257 1 As px 15 -0.151374 1 As px + + Vector 17 Occ=1.000000D+00 E=-1.975554D-01 + MO Center= -1.6D-16, -2.5D-16, 8.0D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.774101 1 As pz 11 -0.308748 1 As pz + 17 -0.306958 1 As pz 13 -0.184852 1 As py + + Vector 18 Occ=1.000000D+00 E=-1.975554D-01 + MO Center= -8.9D-18, -4.5D-16, -1.4D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.698338 1 As px 13 -0.347408 1 As py + 9 -0.278530 1 As px 15 -0.276915 1 As px + 14 -0.217210 1 As pz + + Vector 19 Occ=0.000000D+00 E= 1.618763D-01 + MO Center= -3.1D-14, -4.2D-16, -1.2D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.078041 1 As s 4 -1.752130 1 As s + 24 -0.569201 1 As dxx 27 -0.569201 1 As dyy + 29 -0.569201 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.730646D-01 + MO Center= 1.6D-14, -5.8D-15, -1.8D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.195913 1 As px 12 1.065157 1 As px + 16 -0.436023 1 As py 13 -0.388350 1 As py + 9 -0.295478 1 As px + + Vector 21 Occ=0.000000D+00 E= 1.730646D-01 + MO Center= 5.2D-15, 1.4D-14, 8.5D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.199559 1 As py 13 1.068404 1 As py + 15 0.441362 1 As px 12 0.393105 1 As px + 10 -0.296378 1 As py + + Vector 22 Occ=0.000000D+00 E= 1.730646D-01 + MO Center= 9.9D-15, -7.4D-15, 1.2D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.272316 1 As pz 14 1.133205 1 As pz + 11 -0.314355 1 As pz + + Vector 23 Occ=0.000000D+00 E= 3.518113D-01 + MO Center= -1.0D-15, -4.4D-16, 1.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.028278 1 As dxy 29 -0.771765 1 As dzz + 26 0.461413 1 As dxz 24 0.422637 1 As dxx + 27 0.349128 1 As dyy 19 -0.256888 1 As dxy + 28 0.252942 1 As dyz 23 0.192805 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 3.518113D-01 + MO Center= -1.4D-16, 3.6D-18, 2.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.887173 1 As dxx 25 -0.847650 1 As dxy + 27 -0.521306 1 As dyy 29 -0.365867 1 As dzz + 18 -0.221637 1 As dxx 19 0.211763 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 3.518113D-01 + MO Center= -4.6D-17, 6.9D-16, 3.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.936021 1 As dxy 27 -0.802003 1 As dyy + 29 0.556519 1 As dzz 26 0.418245 1 As dxz + 24 0.245484 1 As dxx 19 -0.233840 1 As dxy + 28 0.221520 1 As dyz 21 0.200360 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 3.518113D-01 + MO Center= -3.8D-17, -9.4D-16, 2.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.734701 1 As dyz 22 -0.433370 1 As dyz + 25 -0.303330 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.518113D-01 + MO Center= 3.6D-16, -2.2D-16, 7.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.644942 1 As dxz 25 -0.618462 1 As dxy + 20 -0.410946 1 As dxz 19 0.154506 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.134170D+00 + MO Center= 8.0D-17, 2.8D-17, 5.3D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.461750 1 As s 24 -1.824941 1 As dxx + 27 -1.824941 1 As dyy 29 -1.824941 1 As dzz + 4 0.757606 1 As s 3 -0.626526 1 As s + 2 0.180141 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.769157D+01 + MO Center= -6.7D-19, 3.4D-17, -1.0D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.815810 1 As py 6 -0.517239 1 As px + 8 -0.230594 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.750390D+00 + MO Center= 1.2D-17, 1.8D-16, -2.0D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.125164 1 As s 2 -0.488856 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.859472D+00 + MO Center= -1.2D-16, -2.3D-16, 7.1D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.849072 1 As py 11 -0.579248 1 As pz + 9 0.344041 1 As px 7 0.339155 1 As py + 8 -0.231376 1 As pz + + Vector 8 Occ=1.000000D+00 E=-4.859472D+00 + MO Center= 7.5D-17, -2.1D-17, -1.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.898637 1 As px 10 -0.544972 1 As py + 6 0.358953 1 As px 11 -0.265089 1 As pz + 7 -0.217685 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.859472D+00 + MO Center= 1.6D-17, -1.8D-16, 2.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.876935 1 As pz 9 0.498902 1 As px + 10 0.396104 1 As py 8 0.350285 1 As pz + 6 0.199282 1 As px 7 0.158220 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.514945D+00 + MO Center= 2.3D-17, 3.4D-17, -4.0D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.892754 1 As dxx 21 -0.819051 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.514945D+00 + MO Center= -5.7D-18, -4.2D-18, -1.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.983648 1 As dzz 21 -0.554163 1 As dyy + 18 -0.429485 1 As dxx 19 -0.169221 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.514945D+00 + MO Center= -4.1D-18, -1.1D-17, -3.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.447989 1 As dxz 19 -0.757546 1 As dxy + 22 0.511088 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.514945D+00 + MO Center= 6.8D-17, 8.2D-17, 2.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.543928 1 As dyz 19 0.733849 1 As dxy + 20 -0.155257 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.514945D+00 + MO Center= 1.8D-17, -1.9D-17, -2.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.345011 1 As dxy 20 0.907274 1 As dxz + 22 -0.551951 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-4.133078D-01 + MO Center= -1.2D-16, 1.5D-15, -4.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.666176 1 As s 5 0.484538 1 As s + 3 -0.441240 1 As s + + Vector 16 Occ=0.000000D+00 E=-8.281867D-02 + MO Center= -9.3D-16, -6.8D-16, -3.1D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.750951 1 As pz 17 -0.316142 1 As pz + 11 -0.299562 1 As pz 13 -0.259319 1 As py + + Vector 17 Occ=0.000000D+00 E=-8.281867D-02 + MO Center= 1.1D-15, -7.1D-17, -1.5D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.642411 1 As py 12 -0.397082 1 As px + 16 -0.270448 1 As py 10 -0.256264 1 As py + 14 0.253970 1 As pz 15 0.167167 1 As px + 9 0.158400 1 As px + + Vector 18 Occ=0.000000D+00 E=-8.281867D-02 + MO Center= -7.1D-17, 4.3D-16, -1.7D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.688113 1 As px 13 0.393610 1 As py + 15 -0.289688 1 As px 9 -0.274495 1 As px + 16 -0.165705 1 As py 10 -0.157015 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.551334D-01 + MO Center= -5.2D-14, 7.4D-15, -1.1D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.087183 1 As s 4 -1.741465 1 As s + 24 -0.572709 1 As dxx 27 -0.572709 1 As dyy + 29 -0.572709 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.667531D-01 + MO Center= 6.9D-14, 2.5D-14, 2.2D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.150354 1 As px 12 1.035708 1 As px + 16 0.416746 1 As py 13 0.375213 1 As py + 17 0.358949 1 As pz 14 0.323176 1 As pz + 9 -0.287355 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.667531D-01 + MO Center= -2.4D-14, 3.1D-14, 4.1D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.929415 1 As pz 14 0.836789 1 As pz + 16 0.686801 1 As py 13 0.618354 1 As py + 15 -0.538821 1 As px 12 -0.485121 1 As px + 11 -0.232165 1 As pz 10 -0.171561 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.667531D-01 + MO Center= 6.9D-15, -6.3D-14, 5.0D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.990183 1 As py 13 0.891500 1 As py + 17 -0.795726 1 As pz 14 -0.716422 1 As pz + 10 -0.247345 1 As py 11 0.198770 1 As pz + + Vector 23 Occ=0.000000D+00 E= 4.767969D-01 + MO Center= -8.7D-16, -1.2D-15, 1.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.994046 1 As dxx 29 -0.557855 1 As dzz + 27 -0.436192 1 As dyy 26 0.371607 1 As dxz + 18 -0.240183 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.767969D-01 + MO Center= -3.9D-16, -1.8D-16, 9.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.809333 1 As dxz 27 0.764310 1 As dyy + 28 -0.699258 1 As dyz 29 -0.610795 1 As dzz + 20 -0.195552 1 As dxz 21 -0.184674 1 As dyy + 22 0.168956 1 As dyz 24 -0.153515 1 As dxx + 25 -0.151780 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 4.767969D-01 + MO Center= -3.8D-16, -4.0D-16, 2.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.485560 1 As dxy 28 -0.914360 1 As dyz + 19 -0.358944 1 As dxy 22 0.220929 1 As dyz + 26 -0.187766 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 4.767969D-01 + MO Center= 2.1D-16, 1.0D-15, 8.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.098382 1 As dyz 26 1.088702 1 As dxz + 25 0.832397 1 As dxy 22 -0.265393 1 As dyz + 20 -0.263054 1 As dxz 19 -0.201125 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.767969D-01 + MO Center= 2.3D-15, -6.9D-19, 4.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.055934 1 As dxz 28 -0.771914 1 As dyz + 29 0.593096 1 As dzz 27 -0.500699 1 As dyy + 25 -0.442483 1 As dxy 20 -0.255137 1 As dxz + 22 0.186511 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.220630D+00 + MO Center= 2.9D-16, 1.1D-16, -2.3D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.448761 1 As s 24 -1.823393 1 As dxx + 27 -1.823393 1 As dyy 29 -1.823393 1 As dzz + 4 0.743615 1 As s 3 -0.623402 1 As s + 2 0.176528 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 7 8 10 + overlap 1.000 1.000 0.904 0.805 0.850 1.000 0.701 0.854 0.699 0.986 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 14 13 12 15 18 16 17 19 20 + overlap 0.978 0.806 0.787 0.982 1.000 0.851 0.989 0.861 1.000 0.705 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 22 27 23 24 25 27 28 29 + overlap 0.679 0.676 0.482 0.850 0.620 0.649 0.648 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7508 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.83E-4 2.85E-4 2.86E-4 4.77E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.40E-2 6.62E-2 6.80E-2 6.77E-2 6.77E-2 6.77E-2 6.77E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.50 0.50 0.51 0.51 0.51 0.51 8.48E-2 0.0 0.0 0.0 +dft:xcrho 54 63 72 0.11 0.12 0.12 0.11 0.12 0.12 1.64E-3 0.0 0.0 0.0 +dft:tabcd 54 63 72 0.15 0.15 0.16 0.15 0.16 0.16 2.25E-3 0.0 0.0 0.0 +dft:ebf 54 63 72 4.20E-2 4.67E-2 5.10E-2 4.46E-2 4.63E-2 4.81E-2 6.68E-4 0.0 0.0 0.0 +dft:excf 54 63 72 5.00E-3 7.50E-3 1.10E-2 6.29E-3 6.64E-3 7.04E-3 9.78E-5 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 1.76E-3 1.76E-3 1.76E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.68E-5 5.08E-5 8.46E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.00E-3 5.00E-3 4.86E-3 4.86E-3 4.86E-3 8.10E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.50 0.50 0.51 0.51 0.51 0.51 8.49E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.00E-3 3.00E-3 3.69E-3 3.81E-3 3.87E-3 4.25E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 1.05E-2 1.30E-2 1.27E-2 1.28E-2 1.28E-2 1.28E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.59 0.59 0.60 0.60 0.60 0.60 0.60 0.0 0.0 0.0 +dft:total 1 1 1 0.60 0.61 0.61 0.62 0.62 0.62 0.62 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.01D-04s + + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PerdewBurkeErnzerhof Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 9.2 + Time prior to 1st pass: 9.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2233.4527031547 -2.23D+03 1.67D-02 9.36D-02 9.3 + 7.49D-03 8.34D-02 + d= 0,ls=0.0,diis 2 -2233.4681713304 -1.55D-02 7.34D-03 2.80D-03 9.4 + 4.40D-03 1.32D-03 + d= 0,ls=0.0,diis 3 -2233.4699293810 -1.76D-03 2.40D-03 1.12D-03 9.5 + 1.29D-03 6.19D-04 + d= 0,ls=0.0,diis 4 -2233.4706223617 -6.93D-04 9.75D-05 5.44D-06 9.6 + 7.71D-05 5.89D-06 + d= 0,ls=0.0,diis 5 -2233.4706240538 -1.69D-06 2.86D-06 1.45D-09 9.6 + 4.65D-06 1.05D-09 + d= 0,ls=0.0,diis 6 -2233.4706240551 -1.34D-09 8.47D-08 7.83D-13 9.7 + 4.30D-08 2.69D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2233.470624055131 + One electron energy = -3110.233228077856 + Coulomb energy = 957.683605643424 + Exchange-Corr. energy = -80.921001620699 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000012674 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.765530D+01 + MO Center= -1.7D-17, 2.9D-18, 1.7D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.824984 1 As pz 6 -0.503692 1 As px + 7 -0.227684 1 As py + + Vector 6 Occ=1.000000D+00 E=-6.757516D+00 + MO Center= 1.0D-16, 7.7D-17, -3.7D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.128767 1 As s 2 -0.488213 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.863039D+00 + MO Center= 2.2D-17, -2.1D-16, -1.5D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.781952 1 As py 11 0.734668 1 As pz + 7 0.312476 1 As py 8 0.293581 1 As pz + + Vector 8 Occ=1.000000D+00 E=-4.863039D+00 + MO Center= 2.8D-18, 8.7D-18, -3.0D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 -0.795070 1 As pz 10 0.729948 1 As py + 8 -0.317719 1 As pz 7 0.291695 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.863039D+00 + MO Center= 3.1D-17, 4.7D-17, 3.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.069145 1 As px 6 0.427242 1 As px + 10 -0.169713 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.520586D+00 + MO Center= 3.7D-17, -1.1D-17, 2.2D-18, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.884012 1 As dxx 21 -0.823504 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.520586D+00 + MO Center= 6.7D-17, 4.1D-17, 7.1D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.918486 1 As dzz 22 -0.567535 1 As dyz + 21 -0.518773 1 As dyy 18 -0.399713 1 As dxx + 20 -0.260751 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.520586D+00 + MO Center= -4.1D-17, -1.8D-17, 6.5D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.588992 1 As dyz 23 0.348549 1 As dzz + 18 -0.192677 1 As dxx 20 0.193032 1 As dxz + 21 -0.155872 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-1.520586D+00 + MO Center= -2.5D-17, 2.6D-16, 9.8D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.597920 1 As dxy 20 0.614461 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.520586D+00 + MO Center= 4.5D-17, 3.0D-17, -7.1D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.565862 1 As dxz 19 -0.609607 1 As dxy + 22 -0.288059 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-5.192876D-01 + MO Center= 2.9D-16, 8.9D-17, 3.5D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643081 1 As s 5 0.441398 1 As s + 3 -0.417341 1 As s + + Vector 16 Occ=1.000000D+00 E=-1.963441D-01 + MO Center= 2.5D-17, -8.9D-17, -1.9D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.801109 1 As pz 17 -0.329623 1 As pz + 11 -0.320560 1 As pz + + Vector 17 Occ=1.000000D+00 E=-1.963441D-01 + MO Center= 1.8D-16, 4.4D-16, 2.4D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.701430 1 As py 12 0.387156 1 As px + 16 -0.288609 1 As py 10 -0.280674 1 As py + 15 -0.159299 1 As px 9 -0.154919 1 As px + + Vector 18 Occ=1.000000D+00 E=-1.963441D-01 + MO Center= 1.3D-16, -1.4D-16, 1.3D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.701674 1 As px 13 -0.387764 1 As py + 15 -0.288710 1 As px 9 -0.280772 1 As px + 16 0.159549 1 As py 10 0.155162 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.617808D-01 + MO Center= -3.9D-14, -1.7D-13, 1.3D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.095204 1 As s 4 -1.746957 1 As s + 24 -0.578256 1 As dxx 27 -0.578256 1 As dyy + 29 -0.578256 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.643814D-01 + MO Center= 1.2D-14, 1.7D-13, -4.3D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.233267 1 As py 13 1.105745 1 As py + 17 -0.316453 1 As pz 10 -0.307466 1 As py + 14 -0.283731 1 As pz + + Vector 21 Occ=0.000000D+00 E= 1.643814D-01 + MO Center= 2.9D-14, -1.4D-15, 3.4D-15, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.266841 1 As px 12 1.135848 1 As px + 9 -0.315836 1 As px + + Vector 22 Occ=0.000000D+00 E= 1.643814D-01 + MO Center= -2.7D-15, 7.0D-15, 2.6D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.227995 1 As pz 14 1.101018 1 As pz + 16 0.324581 1 As py 11 -0.306152 1 As pz + 13 0.291019 1 As py + + Vector 23 Occ=0.000000D+00 E= 3.540043D-01 + MO Center= -6.7D-17, 1.4D-17, -2.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.945453 1 As dzz 24 -0.780499 1 As dxx + 23 -0.236719 1 As dzz 26 -0.202578 1 As dxz + 18 0.195418 1 As dxx 27 -0.164955 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 3.540043D-01 + MO Center= 2.5D-17, 2.5D-18, 4.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.987096 1 As dyy 24 -0.626897 1 As dxx + 25 0.358746 1 As dxy 29 -0.360199 1 As dzz + 21 -0.247145 1 As dyy 18 0.156960 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 3.540043D-01 + MO Center= -7.6D-17, -1.4D-16, 3.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.481600 1 As dyz 26 0.728930 1 As dxz + 25 -0.567701 1 As dxy 22 -0.370957 1 As dyz + 20 -0.182507 1 As dxz 24 -0.160435 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 3.540043D-01 + MO Center= -8.7D-17, 1.3D-16, -7.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.452144 1 As dxz 28 -0.902776 1 As dyz + 25 -0.433756 1 As dxy 20 -0.363582 1 As dxz + 22 0.226034 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 3.540043D-01 + MO Center= 1.1D-16, 8.5D-17, 8.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.575758 1 As dxy 26 0.667082 1 As dxz + 19 -0.394532 1 As dxy 28 0.304046 1 As dyz + 27 -0.187794 1 As dyy 20 -0.167021 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.133584D+00 + MO Center= 5.9D-17, 4.3D-16, -7.2D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.447282 1 As s 24 -1.822243 1 As dxx + 27 -1.822243 1 As dyy 29 -1.822243 1 As dzz + 4 0.765864 1 As s 3 -0.625870 1 As s + 2 0.180722 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.765149D+01 + MO Center= 4.9D-17, -5.9D-17, 3.3D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.726022 1 As py 6 -0.544011 1 As px + 8 -0.403849 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.751612D+00 + MO Center= 1.3D-16, -2.4D-17, 1.1D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.128810 1 As s 2 -0.488444 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.856161D+00 + MO Center= -1.9D-16, -6.2D-17, -7.6D-18, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.919545 1 As pz 10 -0.444085 1 As py + 8 0.367408 1 As pz 9 0.363097 1 As px + 7 -0.177436 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.856161D+00 + MO Center= -4.2D-17, -1.2D-16, -4.5D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.860277 1 As py 9 0.638653 1 As px + 7 0.343727 1 As py 6 0.255176 1 As px + 11 0.163280 1 As pz + + Vector 9 Occ=1.000000D+00 E=-4.856161D+00 + MO Center= -1.4D-17, -4.0D-17, -9.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.796805 1 As px 11 -0.549900 1 As pz + 10 -0.487161 1 As py 6 0.318366 1 As px + 8 -0.219715 1 As pz 7 -0.194647 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.509155D+00 + MO Center= 5.2D-19, 2.7D-17, -1.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.888316 1 As dxx 21 -0.824167 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.509155D+00 + MO Center= -1.1D-17, -2.2D-17, -3.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.383329 1 As dyz 23 0.511831 1 As dzz + 20 0.366791 1 As dxz 19 -0.336393 1 As dxy + 21 -0.276684 1 As dyy 18 -0.235146 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-1.509155D+00 + MO Center= -8.1D-17, 8.4D-17, -4.0D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.979274 1 As dxz 22 -0.873644 1 As dyz + 23 0.613449 1 As dzz 21 -0.365419 1 As dyy + 19 0.289764 1 As dxy 18 -0.248030 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-1.509155D+00 + MO Center= 1.3D-18, -1.5D-17, 4.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.339862 1 As dxz 23 -0.564823 1 As dzz + 19 -0.407252 1 As dxy 21 0.295565 1 As dyy + 18 0.269258 1 As dxx 22 0.173442 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.509155D+00 + MO Center= 2.9D-16, -1.7D-16, 7.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.608075 1 As dxy 22 0.490867 1 As dyz + 20 0.239364 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-4.163007D-01 + MO Center= -5.1D-16, 3.0D-16, 1.7D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.646463 1 As s 5 0.526444 1 As s + 3 -0.444403 1 As s + + Vector 16 Occ=0.000000D+00 E=-9.348042D-02 + MO Center= -1.4D-15, 4.9D-17, 5.8D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.550402 1 As pz 13 0.371457 1 As py + 12 -0.310115 1 As px 17 -0.303870 1 As pz + 11 -0.225409 1 As pz 16 -0.205077 1 As py + 15 0.171211 1 As px 10 -0.152125 1 As py + + Vector 17 Occ=0.000000D+00 E=-9.348042D-02 + MO Center= 5.2D-16, -8.1D-16, 1.5D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.554506 1 As px 14 0.440198 1 As pz + 15 -0.306136 1 As px 17 -0.243028 1 As pz + 9 -0.227090 1 As px 13 -0.189323 1 As py + 11 -0.180277 1 As pz + + Vector 18 Occ=0.000000D+00 E=-9.348042D-02 + MO Center= 4.1D-16, -3.7D-16, 1.2D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.602720 1 As py 12 0.365303 1 As px + 16 -0.332754 1 As py 10 -0.246835 1 As py + 14 -0.200941 1 As pz 15 -0.201679 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.253607D-01 + MO Center= 5.5D-12, 2.8D-13, -8.3D-12, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.127196 1 As s 4 -1.737890 1 As s + 24 -0.597019 1 As dxx 27 -0.597019 1 As dyy + 29 -0.597019 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.254604D-01 + MO Center= -2.7D-13, -2.6D-12, 6.1D-13, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.215858 1 As py 13 1.152857 1 As py + 10 -0.325121 1 As py 17 -0.284759 1 As pz + 14 -0.270004 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.254604D-01 + MO Center= 2.3D-13, 1.5D-14, 1.6D-13, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.022032 1 As px 12 0.969074 1 As px + 17 0.725080 1 As pz 14 0.687509 1 As pz + 9 -0.273291 1 As px 11 -0.193886 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.254604D-01 + MO Center= -5.5D-12, 2.3D-12, 7.5D-12, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.983778 1 As pz 14 0.932802 1 As pz + 15 -0.717531 1 As px 12 -0.680351 1 As px + 16 0.303280 1 As py 13 0.287565 1 As py + 11 -0.263062 1 As pz 9 0.191868 1 As px + + Vector 23 Occ=0.000000D+00 E= 4.723725D-01 + MO Center= 5.6D-16, -5.4D-16, -9.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.657983 1 As dxz 25 0.466995 1 As dxy + 20 -0.401954 1 As dxz 27 -0.224521 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 4.723725D-01 + MO Center= 5.9D-16, -4.2D-16, 8.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.002807 1 As dzz 24 -0.655015 1 As dxx + 27 -0.347793 1 As dyy 23 -0.243116 1 As dzz + 18 0.158799 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 4.723725D-01 + MO Center= 2.5D-16, 3.9D-16, -1.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.911174 1 As dyy 24 -0.752033 1 As dxx + 25 0.468607 1 As dxy 26 0.235074 1 As dxz + 21 -0.220901 1 As dyy 18 0.182320 1 As dxx + 29 -0.159141 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 4.723725D-01 + MO Center= 8.9D-18, 6.5D-17, -1.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.605028 1 As dyz 25 -0.727735 1 As dxy + 22 -0.389116 1 As dyz 19 0.176429 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.723725D-01 + MO Center= -1.2D-15, 8.0D-16, -9.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.470090 1 As dxy 28 0.728577 1 As dyz + 26 -0.539852 1 As dxz 19 -0.356402 1 As dxy + 27 -0.198412 1 As dyy 24 0.181231 1 As dxx + 22 -0.176633 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.210103D+00 + MO Center= -5.6D-16, -4.5D-17, 4.1D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.408080 1 As s 24 -1.816518 1 As dxx + 27 -1.816518 1 As dyy 29 -1.816518 1 As dzz + 4 0.767571 1 As s 3 -0.615973 1 As s + 2 0.178623 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 7 9 10 + overlap 1.000 1.000 0.921 0.941 0.973 1.000 0.756 0.871 0.812 0.999 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 11 14 13 15 16 18 17 19 20 + overlap 0.688 0.963 0.918 0.725 1.000 0.748 0.948 0.794 1.000 0.998 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 24 25 26 27 27 28 29 + overlap 0.871 0.871 0.979 0.966 0.928 0.674 0.733 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7508 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 2.00E-3 2.00E-3 2.00E-3 2.93E-4 2.96E-4 2.98E-4 4.97E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.50E-2 6.60E-2 6.70E-2 6.77E-2 6.77E-2 6.77E-2 6.77E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.50 0.50 0.51 0.51 0.51 0.51 8.50E-2 0.0 0.0 0.0 +dft:xcrho 54 63 78 0.11 0.11 0.12 0.11 0.12 0.12 1.51E-3 0.0 0.0 0.0 +dft:tabcd 54 63 78 0.15 0.15 0.16 0.15 0.16 0.16 2.06E-3 0.0 0.0 0.0 +dft:ebf 54 63 78 4.50E-2 4.65E-2 4.80E-2 4.50E-2 4.61E-2 4.71E-2 6.04E-4 0.0 0.0 0.0 +dft:excf 54 63 78 8.00E-3 9.50E-3 1.00E-2 9.24E-3 9.77E-3 1.04E-2 1.33E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 1.77E-3 1.78E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.72E-5 4.92E-5 5.22E-5 8.70E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.25E-3 2.00E-3 1.47E-3 1.47E-3 1.47E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 4.75E-3 6.00E-3 4.79E-3 4.80E-3 4.80E-3 8.00E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.50 0.51 0.51 0.51 0.51 0.51 8.51E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.75E-3 3.00E-3 3.67E-3 3.76E-3 3.80E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 1.00E-2 1.30E-2 1.27E-2 1.27E-2 1.28E-2 1.28E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.59 0.59 0.60 0.60 0.60 0.60 0.60 0.0 0.0 0.0 +dft:total 1 1 1 0.60 0.61 0.61 0.62 0.62 0.62 0.62 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.01D-04s + + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F T T F 0.000000 1.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 9.8 + Time prior to 1st pass: 9.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2231.6587699284 -2.23D+03 1.66D-02 1.58D-01 9.9 + 7.42D-03 1.47D-01 + d= 0,ls=0.0,diis 2 -2231.6753518326 -1.66D-02 7.14D-03 2.58D-03 10.0 + 4.37D-03 1.24D-03 + d= 0,ls=0.0,diis 3 -2231.6769346913 -1.58D-03 2.42D-03 1.07D-03 10.1 + 1.32D-03 5.68D-04 + d= 0,ls=0.0,diis 4 -2231.6776092752 -6.75D-04 9.83D-05 8.84D-06 10.2 + 9.03D-05 9.76D-06 + d= 0,ls=0.0,diis 5 -2231.6776117447 -2.47D-06 2.37D-06 9.64D-10 10.3 + 4.05D-06 6.60D-10 + d= 0,ls=0.0,diis 6 -2231.6776117455 -8.92D-10 7.92D-08 6.55D-13 10.3 + 3.60D-08 2.55D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2231.677611745547 + One electron energy = -3110.148633332044 + Coulomb energy = 957.591718351155 + Exchange-Corr. energy = -79.120696764658 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000012613 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.761598D+01 + MO Center= 1.8D-17, 1.2D-17, -6.0D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.890122 1 As px 8 -0.327939 1 As pz + 7 0.293255 1 As py + + Vector 6 Occ=1.000000D+00 E=-6.738687D+00 + MO Center= -5.5D-17, -9.5D-17, -8.5D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.129606 1 As s 2 -0.488224 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.850240D+00 + MO Center= 9.0D-17, -1.1D-17, 4.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.948716 1 As pz 10 -0.520922 1 As py + 8 0.379405 1 As pz 7 -0.208324 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.850240D+00 + MO Center= -8.9D-17, 1.2D-17, -3.5D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.081701 1 As px 6 0.432588 1 As px + + Vector 9 Occ=1.000000D+00 E=-4.850240D+00 + MO Center= -9.4D-18, 3.1D-16, 8.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.949069 1 As py 11 0.519914 1 As pz + 7 0.379547 1 As py 8 0.207921 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.514653D+00 + MO Center= 1.3D-17, -1.1D-16, 3.8D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.951650 1 As dyy 18 -0.700533 1 As dxx + 23 -0.251117 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.514653D+00 + MO Center= 1.5D-17, 2.6D-17, -1.1D-16, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.604924 1 As dyz 19 -0.447065 1 As dxy + 20 -0.390111 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.514653D+00 + MO Center= -8.2D-17, 1.0D-17, -3.4D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.165677 1 As dxy 20 -1.159201 1 As dxz + 23 -0.261851 1 As dzz 18 0.211430 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-1.514653D+00 + MO Center= 3.1D-17, -1.8D-17, -2.0D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.900757 1 As dzz 18 -0.640496 1 As dxx + 19 0.572100 1 As dxy 21 -0.260261 1 As dyy + 22 0.152172 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.514653D+00 + MO Center= -6.1D-18, 3.1D-17, 9.4D-18, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.196178 1 As dxz 19 1.018850 1 As dxy + 22 0.576580 1 As dyz 23 -0.187818 1 As dzz + 18 0.178693 1 As dxx + + Vector 15 Occ=1.000000D+00 E=-5.165763D-01 + MO Center= -5.2D-16, -4.1D-16, -6.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.640410 1 As s 5 0.441485 1 As s + 3 -0.419911 1 As s + + Vector 16 Occ=1.000000D+00 E=-1.940985D-01 + MO Center= 5.6D-15, -2.5D-15, 6.6D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.587508 1 As pz 12 0.512610 1 As px + 17 -0.240940 1 As pz 11 -0.235438 1 As pz + 15 -0.210224 1 As px 9 -0.205423 1 As px + 13 -0.189819 1 As py + + Vector 17 Occ=1.000000D+00 E=-1.940985D-01 + MO Center= -4.8D-15, 9.0D-15, 6.8D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.585590 1 As py 14 0.455758 1 As pz + 12 -0.305507 1 As px 16 -0.240153 1 As py + 10 -0.234669 1 As py 17 -0.186909 1 As pz + 11 -0.182640 1 As pz + + Vector 18 Occ=1.000000D+00 E=-1.940985D-01 + MO Center= 1.9D-15, 1.9D-15, -1.1D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.536528 1 As px 13 0.514800 1 As py + 14 -0.301802 1 As pz 15 -0.220033 1 As px + 9 -0.215008 1 As px 16 -0.211122 1 As py + 10 -0.206301 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.644453D-01 + MO Center= 3.0D-14, 1.7D-14, -1.6D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.088644 1 As s 4 -1.749063 1 As s + 24 -0.574956 1 As dxx 27 -0.574956 1 As dyy + 29 -0.574956 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.689744D-01 + MO Center= -4.0D-14, 3.7D-16, 2.3D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.274577 1 As px 12 1.142102 1 As px + 9 -0.318005 1 As px + + Vector 21 Occ=0.000000D+00 E= 1.689744D-01 + MO Center= 7.8D-15, -3.4D-14, 1.4D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.238943 1 As pz 14 1.110172 1 As pz + 11 -0.309114 1 As pz 16 -0.300719 1 As py + 13 -0.269463 1 As py + + Vector 22 Occ=0.000000D+00 E= 1.689744D-01 + MO Center= 9.8D-17, 8.4D-15, 2.0D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.240751 1 As py 13 1.111791 1 As py + 10 -0.309565 1 As py 17 0.299539 1 As pz + 14 0.268406 1 As pz + + Vector 23 Occ=0.000000D+00 E= 3.559032D-01 + MO Center= 4.4D-16, 6.4D-17, 1.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.673723 1 As dxz 25 0.479165 1 As dxy + 20 -0.420033 1 As dxz 28 0.264379 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 3.559032D-01 + MO Center= -1.6D-16, -4.6D-16, 2.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.949053 1 As dyy 25 -0.545264 1 As dxy + 24 -0.537456 1 As dxx 29 -0.411598 1 As dzz + 26 0.279258 1 As dxz 21 -0.238172 1 As dyy + 28 0.181475 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 3.559032D-01 + MO Center= 8.2D-16, -1.5D-17, -2.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.925344 1 As dzz 24 -0.780913 1 As dxx + 25 -0.277120 1 As dxy 28 0.274298 1 As dyz + 23 -0.232222 1 As dzz 18 0.195976 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 3.559032D-01 + MO Center= -1.8D-16, -2.1D-16, 3.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.407693 1 As dyz 25 -0.886179 1 As dxy + 22 -0.353271 1 As dyz 24 0.335796 1 As dxx + 27 -0.240330 1 As dyy 19 0.222393 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.559032D-01 + MO Center= -5.2D-16, 1.6D-16, -3.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.318012 1 As dxy 28 0.983111 1 As dyz + 26 -0.496583 1 As dxz 19 -0.330765 1 As dxy + 22 -0.246719 1 As dyz 27 0.233563 1 As dyy + 24 -0.172149 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.137618D+00 + MO Center= -1.7D-16, -2.0D-16, 1.5D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.452488 1 As s 24 -1.822864 1 As dxx + 27 -1.822864 1 As dyy 29 -1.822864 1 As dzz + 4 0.762263 1 As s 3 -0.629501 1 As s + 2 0.180894 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.761201D+01 + MO Center= -2.2D-19, -3.8D-18, 4.6D-19, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.697774 1 As px 8 -0.652227 1 As pz + 7 -0.271246 1 As py + + Vector 6 Occ=1.000000D+00 E=-6.732817D+00 + MO Center= -2.2D-16, -1.6D-17, -1.6D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.129792 1 As s 2 -0.488472 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.843336D+00 + MO Center= 2.0D-16, -3.1D-17, 3.8D-18, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.812881 1 As px 10 0.702194 1 As py + 6 0.325034 1 As px 7 0.280776 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.843336D+00 + MO Center= -5.7D-17, -5.3D-17, 3.0D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.827175 1 As pz 9 -0.534672 1 As px + 10 0.451599 1 As py 8 0.330750 1 As pz + 6 -0.213791 1 As px 7 0.180574 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.843336D+00 + MO Center= 1.6D-16, -1.4D-16, -7.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.690664 1 As py 11 -0.685298 1 As pz + 9 -0.476850 1 As px 7 0.276165 1 As py + 8 -0.274019 1 As pz 6 -0.190671 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.502860D+00 + MO Center= 2.7D-18, 1.4D-16, -2.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.944403 1 As dyy 18 -0.718965 1 As dxx + 23 -0.225438 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.502860D+00 + MO Center= 1.2D-17, -1.5D-18, 2.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.422432 1 As dyz 19 0.942407 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.502860D+00 + MO Center= -1.3D-16, -2.3D-17, -1.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.860664 1 As dzz 18 -0.594606 1 As dxx + 20 -0.592075 1 As dxz 19 -0.413793 1 As dxy + 22 0.310687 1 As dyz 21 -0.266058 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-1.502860D+00 + MO Center= 1.6D-16, -7.3D-17, -4.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.341739 1 As dxz 19 0.549011 1 As dxy + 22 -0.498750 1 As dyz 23 0.426712 1 As dzz + 18 -0.327152 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-1.502860D+00 + MO Center= 9.0D-17, -1.0D-16, -4.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.259203 1 As dxy 20 -0.878570 1 As dxz + 22 -0.749865 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-4.106971D-01 + MO Center= -3.1D-16, 6.1D-18, -2.6D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.649331 1 As s 5 0.520358 1 As s + 3 -0.445630 1 As s + + Vector 16 Occ=0.000000D+00 E=-8.727271D-02 + MO Center= 6.8D-17, -3.3D-16, 2.0D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.568909 1 As py 12 -0.466692 1 As px + 16 -0.309978 1 As py 15 0.254284 1 As px + 10 -0.233007 1 As py 9 0.191142 1 As px + + Vector 17 Occ=0.000000D+00 E=-8.727271D-02 + MO Center= 2.9D-17, 2.9D-16, -2.8D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.716678 1 As pz 17 -0.390492 1 As pz + 11 -0.293528 1 As pz + + Vector 18 Occ=0.000000D+00 E=-8.727271D-02 + MO Center= -4.7D-15, -3.9D-15, -1.7D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.551154 1 As px 13 0.458638 1 As py + 15 -0.300304 1 As px 16 -0.249896 1 As py + 9 -0.225735 1 As px 10 -0.187843 1 As py + 14 0.166829 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.307288D-01 + MO Center= -8.6D-14, -1.9D-14, -5.4D-15, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.222410 1 As px 12 1.156046 1 As px + 9 -0.326199 1 As px 16 0.277454 1 As py + 13 0.262391 1 As py + + Vector 20 Occ=0.000000D+00 E= 2.307288D-01 + MO Center= 4.9D-14, -1.7D-13, -1.7D-13, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.878420 1 As py 17 0.860763 1 As pz + 13 0.830732 1 As py 14 0.814033 1 As pz + 15 -0.254808 1 As px 12 -0.240975 1 As px + 10 -0.234406 1 As py 11 -0.229694 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.307288D-01 + MO Center= -2.5D-14, 1.5D-13, -1.7D-13, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.911237 1 As pz 14 0.861767 1 As pz + 16 -0.853733 1 As py 13 -0.807385 1 As py + 11 -0.243163 1 As pz 10 0.227818 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.324760D-01 + MO Center= 6.6D-14, 3.7D-14, 3.4D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.131418 1 As s 4 -1.735556 1 As s + 24 -0.598876 1 As dxx 27 -0.598876 1 As dyy + 29 -0.598876 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.787334D-01 + MO Center= -5.4D-16, -6.1D-17, -2.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.198022 1 As dxy 28 1.202164 1 As dyz + 26 0.491869 1 As dxz 19 -0.290806 1 As dxy + 22 -0.291811 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 4.787334D-01 + MO Center= -1.8D-16, -7.3D-16, 3.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.980392 1 As dyy 29 -0.620758 1 As dzz + 24 -0.359634 1 As dxx 26 0.318937 1 As dxz + 21 -0.237979 1 As dyy 28 -0.238598 1 As dyz + 23 0.150682 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 4.787334D-01 + MO Center= 1.4D-15, 3.3D-16, -9.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.875293 1 As dxz 24 -0.782179 1 As dxx + 29 0.738439 1 As dzz 20 -0.212467 1 As dxz + 25 -0.199272 1 As dxy 18 0.189865 1 As dxx + 23 -0.179247 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 4.787334D-01 + MO Center= -6.8D-16, -2.8D-16, -8.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.420674 1 As dxz 24 0.547114 1 As dxx + 20 -0.344852 1 As dxz 25 -0.336271 1 As dxy + 28 -0.307150 1 As dyz 29 -0.307608 1 As dzz + 27 -0.239505 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 4.787334D-01 + MO Center= -6.2D-17, 9.7D-18, 5.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.233814 1 As dxy 28 -1.235879 1 As dyz + 19 -0.299494 1 As dxy 22 0.299995 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.216796D+00 + MO Center= -6.9D-17, 2.7D-16, 5.3D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.404694 1 As s 24 -1.815473 1 As dxx + 27 -1.815473 1 As dyy 29 -1.815473 1 As dzz + 4 0.767936 1 As s 3 -0.619765 1 As s + 2 0.178958 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 9 7 8 10 + overlap 1.000 1.000 0.897 0.839 0.766 1.000 0.873 0.734 0.715 0.991 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 14 12 11 15 17 16 18 22 19 + overlap 0.620 0.811 0.785 0.650 1.000 0.617 0.787 0.814 1.000 0.964 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 20 26 24 25 27 23 28 29 + overlap 0.868 0.834 0.696 0.873 0.831 0.887 0.798 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7509 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 3.51E-4 3.54E-4 3.55E-4 5.91E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.55E-2 6.80E-2 6.76E-2 6.76E-2 6.76E-2 6.76E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.50 0.50 0.51 0.51 0.51 0.51 8.54E-2 0.0 0.0 0.0 +dft:xcrho 42 63 84 0.11 0.11 0.12 0.11 0.11 0.12 1.40E-3 0.0 0.0 0.0 +dft:tabcd 42 63 84 0.16 0.16 0.16 0.15 0.16 0.16 1.95E-3 0.0 0.0 0.0 +dft:ebf 42 63 84 4.30E-2 4.80E-2 5.10E-2 4.44E-2 4.62E-2 4.74E-2 5.65E-4 0.0 0.0 0.0 +dft:excf 42 63 84 6.00E-3 8.75E-3 1.20E-2 1.03E-2 1.04E-2 1.06E-2 1.26E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 1.77E-3 1.78E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.58E-5 4.77E-5 5.17E-5 8.62E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.45E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.50E-3 4.00E-3 4.84E-3 4.84E-3 4.84E-3 8.06E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.50 0.51 0.51 0.51 0.51 0.51 8.56E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 3.00E-3 4.00E-3 3.68E-3 3.79E-3 3.86E-3 4.24E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 9.75E-3 1.20E-2 1.28E-2 1.28E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.59 0.59 0.60 0.61 0.61 0.61 0.61 0.0 0.0 0.0 +dft:total 1 1 1 0.60 0.61 0.61 0.62 0.62 0.62 0.62 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.01D-04s + + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F T T F 0.000000 1.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA11 gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 10.4 + Time prior to 1st pass: 10.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2231.8298139629 -2.23D+03 1.78D-02 1.96D-01 10.5 + 9.61D-03 1.91D-01 + d= 0,ls=0.0,diis 2 -2231.8476947847 -1.79D-02 1.25D-02 6.29D-03 10.6 + 4.93D-03 4.65D-03 + d= 0,ls=0.0,diis 3 -2231.8497948114 -2.10D-03 5.18D-03 4.81D-03 10.7 + 2.02D-03 3.77D-03 + d= 0,ls=0.0,diis 4 -2231.8529685068 -3.17D-03 2.94D-04 2.80D-05 10.8 + 1.47D-03 1.73D-04 + d= 0,ls=0.0,diis 5 -2231.8530569100 -8.84D-05 2.33D-05 6.75D-06 10.9 + 5.73D-04 2.17D-04 + Resetting Diis + d= 0,ls=0.0,diis 6 -2231.8530252428 3.17D-05 1.16D-04 4.88D-06 11.0 + 2.52D-03 2.11D-04 + d= 0,ls=0.0,diis 7 -2231.8528727702 1.52D-04 4.19D-04 7.03D-06 11.0 + 1.91D-03 3.15D-04 + d= 0,ls=0.0,diis 8 -2231.8529869074 -1.14D-04 3.92D-04 6.44D-06 11.1 + 2.40D-03 1.39D-04 + d= 0,ls=0.0,diis 9 -2231.8531149185 -1.28D-04 8.22D-04 2.00D-05 11.2 + 2.59D-02 3.16D-04 + d= 0,ls=0.0,diis 10 -2231.8497252821 3.39D-03 6.38D-05 1.00D-04 11.3 + 9.87D-04 1.58D-02 + d= 0,ls=0.0,diis 11 -2231.8503884906 -6.63D-04 2.58D-04 9.17D-05 11.4 + 1.43D-02 1.33D-02 + d= 0,ls=0.0,diis 12 -2231.8536852515 -3.30D-03 2.87D-04 3.58D-06 11.5 + 1.26D-02 4.45D-04 + d= 0,ls=0.0,diis 13 -2231.8530222344 6.63D-04 4.68D-04 2.49D-06 11.6 + 2.02D-02 8.79D-04 + d= 0,ls=0.0,diis 14 -2231.8535040761 -4.82D-04 7.98D-05 2.27D-06 11.6 + 6.63D-03 6.60D-04 + d= 0,ls=0.0,diis 15 -2231.8522970778 1.21D-03 1.95D-05 1.14D-05 11.7 + 2.38D-03 4.59D-03 + d= 0,ls=0.0,diis 16 -2231.8517529712 5.44D-04 1.01D-04 1.31D-05 11.8 + 1.11D-02 6.73D-03 + d= 0,ls=0.0,diis 17 -2231.8465601428 5.19D-03 3.05D-04 6.96D-05 11.9 + 2.60D-02 2.48D-02 + d= 0,ls=0.0,diis 18 -2231.8536892690 -7.13D-03 3.76D-05 1.03D-06 12.0 + 2.59D-03 4.42D-04 + d= 0,ls=0.0,diis 19 -2231.8536593144 3.00D-05 1.32D-05 4.81D-07 12.1 + 7.37D-04 1.66D-04 + d= 0,ls=0.0,diis 20 -2231.8536384087 2.09D-05 2.20D-05 3.46D-07 12.2 + 1.17D-03 1.43D-04 + d= 0,ls=0.0,diis 21 -2231.8536801127 -4.17D-05 4.45D-05 3.60D-07 12.2 + 2.24D-03 1.27D-04 + d= 0,ls=0.0,diis 22 -2231.8537449214 -6.48D-05 1.87D-05 2.48D-08 12.3 + 1.03D-03 1.12D-05 + d= 0,ls=0.0,diis 23 -2231.8537508765 -5.96D-06 1.36D-06 1.74D-09 12.4 + 9.83D-05 3.87D-07 + d= 0,ls=0.0,diis 24 -2231.8537510229 -1.46D-07 9.51D-07 1.15D-10 12.5 + 5.25D-05 4.05D-08 + d= 0,ls=0.0,diis 25 -2231.8537510257 -2.85D-09 3.33D-07 2.79D-11 12.6 + 2.14D-05 8.02D-09 + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 26 -2231.8537510297 -3.98D-09 1.14D-08 9.81D-16 12.7 + 7.07D-07 6.62D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2231.853751029701 + One electron energy = -3109.902085160680 + Coulomb energy = 957.338143872620 + Exchange-Corr. energy = -79.289809741641 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000013474 + + Total iterative time = 2.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.766227D+01 + MO Center= 1.9D-18, -5.5D-17, 4.1D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.759192 1 As pz 7 0.492883 1 As py + 6 0.408337 1 As px + + Vector 6 Occ=1.000000D+00 E=-6.741593D+00 + MO Center= -1.5D-15, 1.4D-15, 4.0D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.127789 1 As s 2 -0.487955 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.861576D+00 + MO Center= -4.9D-16, -5.7D-16, -2.3D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.835518 1 As py 11 0.687539 1 As pz + 7 0.334019 1 As py 8 0.274860 1 As pz + + Vector 8 Occ=1.000000D+00 E=-4.861576D+00 + MO Center= 4.1D-16, -1.3D-17, 7.3D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.666619 1 As px 11 0.650707 1 As pz + 10 -0.550790 1 As py 6 0.266497 1 As px + 8 0.260136 1 As pz 7 -0.220192 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.861576D+00 + MO Center= -1.7D-17, 8.6D-16, -2.8D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.852303 1 As px 11 -0.524443 1 As pz + 10 0.411958 1 As py 6 0.340729 1 As px + 8 -0.209659 1 As pz 7 0.164690 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.529739D+00 + MO Center= 3.3D-16, -8.1D-17, 3.9D-18, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.957957 1 As dxx 21 -0.688246 1 As dyy + 23 -0.269712 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.529739D+00 + MO Center= 1.1D-16, -6.0D-18, -1.5D-16, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.935083 1 As dzz 21 -0.693192 1 As dyy + 20 -0.284707 1 As dxz 18 -0.241890 1 As dxx + 22 0.160969 1 As dyz + + Vector 12 Occ=1.000000D+00 E=-1.529739D+00 + MO Center= 2.0D-16, -3.4D-16, 1.8D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.457096 1 As dyz 20 -0.749859 1 As dxz + 19 -0.424135 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.529739D+00 + MO Center= -6.5D-17, -8.4D-17, -3.3D-16, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.100674 1 As dxz 19 0.977402 1 As dxy + 22 0.868114 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.529739D+00 + MO Center= -8.1D-18, -1.4D-16, 1.1D-16, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.340974 1 As dxy 20 -1.036703 1 As dxz + 22 -0.174413 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-5.305747D-01 + MO Center= -3.8D-14, 3.1D-14, 9.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.663210 1 As s 5 0.445216 1 As s + 3 -0.434683 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.027253D-01 + MO Center= -1.3D-14, 1.2D-14, -2.7D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.792175 1 As pz 17 -0.340008 1 As pz + 11 -0.319669 1 As pz + + Vector 17 Occ=1.000000D+00 E=-2.027253D-01 + MO Center= -1.7D-14, 9.3D-15, 1.6D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.685884 1 As py 12 0.396601 1 As px + 16 -0.294387 1 As py 10 -0.276777 1 As py + 15 -0.170224 1 As px 9 -0.160042 1 As px + + Vector 18 Occ=1.000000D+00 E=-2.027253D-01 + MO Center= 1.9D-14, -9.5D-15, 4.8D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.686143 1 As px 13 -0.396371 1 As py + 15 -0.294499 1 As px 9 -0.276882 1 As px + 16 0.170126 1 As py 10 0.159949 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.301034D-01 + MO Center= -3.4D-13, 3.5D-14, -5.1D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.252749 1 As px 12 1.131898 1 As px + 9 -0.316900 1 As px 17 0.190434 1 As pz + 14 0.172063 1 As pz + + Vector 20 Occ=0.000000D+00 E= 1.301034D-01 + MO Center= 3.0D-14, 2.5D-13, -1.7D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.262892 1 As py 13 1.141062 1 As py + 10 -0.319465 1 As py + + Vector 21 Occ=0.000000D+00 E= 1.301034D-01 + MO Center= -1.9D-14, 1.1D-14, 1.4D-13, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.256747 1 As pz 14 1.135510 1 As pz + 11 -0.317911 1 As pz 15 -0.180248 1 As px + 12 -0.162860 1 As px + + Vector 22 Occ=0.000000D+00 E= 1.588594D-01 + MO Center= 3.3D-13, -3.0D-13, -6.9D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.051070 1 As s 4 -1.750252 1 As s + 24 -0.552921 1 As dxx 27 -0.552921 1 As dyy + 29 -0.552921 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 3.538126D-01 + MO Center= 1.4D-15, -2.9D-15, -1.0D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.844426 1 As dzz 25 -0.733985 1 As dxy + 28 0.638064 1 As dyz 24 -0.509158 1 As dxx + 27 -0.335268 1 As dyy 23 -0.212914 1 As dzz + 19 0.185068 1 As dxy 22 -0.160882 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 3.538126D-01 + MO Center= 1.3D-14, -1.4D-14, -3.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.326433 1 As dxy 26 -0.527959 1 As dxz + 27 -0.509408 1 As dyy 29 0.481096 1 As dzz + 19 -0.334448 1 As dxy 28 -0.322735 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 3.538126D-01 + MO Center= 5.0D-15, -1.1D-14, -4.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.145352 1 As dyz 25 0.886539 1 As dxy + 27 0.513823 1 As dyy 24 -0.431081 1 As dxx + 26 0.338615 1 As dxz 22 -0.288790 1 As dyz + 19 -0.223533 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 3.538126D-01 + MO Center= 9.5D-15, -3.8D-15, 3.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.550728 1 As dxz 27 -0.465759 1 As dyy + 20 -0.391002 1 As dxz 24 0.324429 1 As dxx + 25 0.166317 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.538126D-01 + MO Center= 1.6D-14, -1.1D-14, 8.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.137375 1 As dyz 24 0.700581 1 As dxx + 26 -0.563120 1 As dxz 27 -0.434851 1 As dyy + 22 -0.286779 1 As dyz 29 -0.265730 1 As dzz + 18 -0.176645 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.110921D+00 + MO Center= -1.4D-15, 9.5D-16, 6.8D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.486988 1 As s 24 -1.830901 1 As dxx + 27 -1.830901 1 As dyy 29 -1.830901 1 As dzz + 4 0.736029 1 As s 3 -0.621638 1 As s + 2 0.178838 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.765876D+01 + MO Center= 3.9D-17, 2.5D-17, 2.1D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.890389 1 As px 7 0.411284 1 As py + 8 0.155265 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.732415D+00 + MO Center= -1.4D-15, 1.4D-15, 2.1D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.129562 1 As s 2 -0.488074 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.851335D+00 + MO Center= -3.0D-16, 2.0D-16, -7.5D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.018673 1 As pz 8 0.407186 1 As pz + 9 -0.315625 1 As px 10 0.187515 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.851335D+00 + MO Center= 2.8D-16, 3.0D-16, 5.8D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.004694 1 As px 6 0.401598 1 As px + 11 0.348762 1 As pz 10 -0.203549 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.851335D+00 + MO Center= -3.5D-16, -1.0D-15, 3.6D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.046844 1 As py 7 0.418447 1 As py + 9 0.251889 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.516336D+00 + MO Center= 2.1D-16, -1.9D-16, 1.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.902492 1 As dyy 18 -0.799958 1 As dxx + + Vector 11 Occ=1.000000D+00 E=-1.516336D+00 + MO Center= -9.4D-17, -6.1D-17, 1.3D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.372847 1 As dxz 22 0.990648 1 As dyz + + Vector 12 Occ=1.000000D+00 E=-1.516336D+00 + MO Center= 9.0D-17, -6.0D-17, 7.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.816966 1 As dzz 20 -0.702066 1 As dxz + 22 0.613084 1 As dyz 18 -0.499789 1 As dxx + 21 -0.317177 1 As dyy 19 0.198787 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.516336D+00 + MO Center= 7.3D-17, -1.1D-16, -1.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.255421 1 As dyz 20 -0.738963 1 As dxz + 23 -0.523089 1 As dzz 18 0.276466 1 As dxx + 21 0.246623 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-1.516336D+00 + MO Center= 7.8D-17, -5.5D-16, -6.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.701382 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-4.421954D-01 + MO Center= -3.5D-14, 3.0D-14, 7.5D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.753018 1 As s 4 0.629034 1 As s + 3 -0.474047 1 As s 2 0.151570 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.192316D-01 + MO Center= -7.3D-14, 6.1D-14, 1.7D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.484303 1 As px 13 -0.401789 1 As py + 15 -0.378919 1 As px 16 0.314360 1 As py + 9 -0.208413 1 As px 10 0.172905 1 As py + + Vector 17 Occ=0.000000D+00 E=-1.192316D-01 + MO Center= -1.9D-14, 1.3D-14, 1.5D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.560012 1 As pz 17 -0.438154 1 As pz + 12 0.262507 1 As px 11 -0.240994 1 As pz + 15 -0.205386 1 As px 13 0.160942 1 As py + + Vector 18 Occ=0.000000D+00 E=-1.192316D-01 + MO Center= -1.9D-14, 1.2D-14, 6.3D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.470201 1 As py 16 -0.367886 1 As py + 12 0.323987 1 As px 14 -0.287001 1 As pz + 15 -0.253488 1 As px 17 0.224550 1 As pz + 10 -0.202345 1 As py + + Vector 19 Occ=0.000000D+00 E= 7.315661D-02 + MO Center= 1.1D-13, -9.4D-14, -1.5D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.150435 1 As s 4 -1.759099 1 As s + 24 -0.615062 1 As dxx 27 -0.615062 1 As dyy + 29 -0.615062 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.065337D-01 + MO Center= 9.3D-16, 1.3D-15, 1.7D-16, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.175694 1 As py 16 1.154174 1 As py + 12 -0.367318 1 As px 15 -0.360595 1 As px + 10 -0.340017 1 As py 14 0.164858 1 As pz + 17 0.161841 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.065337D-01 + MO Center= 3.3D-15, -5.6D-16, -1.7D-16, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.186961 1 As px 15 1.165235 1 As px + 13 0.360256 1 As py 16 0.353662 1 As py + 9 -0.343276 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.065337D-01 + MO Center= 1.7D-15, 2.4D-16, -1.1D-14, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.229424 1 As pz 17 1.206921 1 As pz + 11 -0.355556 1 As pz 13 -0.179769 1 As py + 16 -0.176479 1 As py + + Vector 23 Occ=0.000000D+00 E= 5.021964D-01 + MO Center= 3.4D-15, -8.4D-15, 4.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.301118 1 As dyz 25 1.125197 1 As dxy + 26 0.342140 1 As dxz 22 -0.319739 1 As dyz + 19 -0.276508 1 As dxy + + Vector 24 Occ=0.000000D+00 E= 5.021964D-01 + MO Center= 3.0D-15, -5.0D-15, 3.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.036670 1 As dxy 26 -0.631517 1 As dxz + 27 0.632634 1 As dyy 28 -0.622852 1 As dyz + 29 -0.444282 1 As dzz 19 -0.254753 1 As dxy + 24 -0.188352 1 As dxx 20 0.155190 1 As dxz + 21 -0.155465 1 As dyy 22 0.153061 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 5.021964D-01 + MO Center= 1.7D-14, -5.6D-15, -9.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.479466 1 As dxz 29 -0.515783 1 As dzz + 20 -0.363567 1 As dxz 27 0.351186 1 As dyy + 28 -0.310804 1 As dyz 24 0.164596 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 5.021964D-01 + MO Center= 1.1D-14, -2.0D-14, -6.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.974003 1 As dyz 25 -0.875189 1 As dxy + 27 0.630079 1 As dyy 29 -0.432150 1 As dzz + 26 -0.408809 1 As dxz 22 -0.239353 1 As dyz + 19 0.215071 1 As dxy 24 -0.197930 1 As dxx + 21 -0.154837 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 5.021964D-01 + MO Center= 2.1D-14, -2.7D-15, -3.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.961751 1 As dxx 29 -0.625629 1 As dzz + 26 -0.505770 1 As dxz 27 -0.336122 1 As dyy + 18 -0.236343 1 As dxx 23 0.153743 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.301580D+00 + MO Center= -2.2D-14, 1.9D-14, 4.2D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.321939 1 As s 24 -1.793450 1 As dxx + 27 -1.793450 1 As dyy 29 -1.793450 1 As dzz + 4 0.741242 1 As s 3 -0.661933 1 As s + 2 0.168012 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 4 6 7 8 7 10 + overlap 1.000 1.000 0.716 0.945 0.695 1.000 0.726 0.861 0.620 0.923 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 13 11 14 15 17 18 16 21 20 + overlap 0.854 0.888 0.784 0.738 0.998 0.875 0.894 0.960 0.911 0.888 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 24 26 23 25 27 28 29 + overlap 0.959 0.998 0.664 0.745 0.768 0.602 0.712 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7547 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 26 26 26 2.00E-3 2.00E-3 2.00E-3 1.24E-3 1.25E-3 1.26E-3 4.85E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.40E-2 6.55E-2 6.70E-2 6.74E-2 6.74E-2 6.74E-2 6.74E-2 0.0 0.0 0.0 +dft: xc 26 26 26 2.2 2.2 2.2 2.2 2.2 2.2 8.47E-2 0.0 0.0 0.0 +dft:xcrho 234 273 338 0.48 0.50 0.51 0.47 0.50 0.51 1.51E-3 0.0 0.0 0.0 +dft:tabcd 234 273 338 0.65 0.68 0.70 0.66 0.68 0.70 2.08E-3 0.0 0.0 0.0 +dft:ebf 234 273 338 0.19 0.20 0.20 0.20 0.20 0.21 6.11E-4 0.0 0.0 0.0 +dft:excf 234 273 338 4.00E-2 4.50E-2 5.10E-2 4.34E-2 4.54E-2 4.82E-2 1.43E-4 0.0 0.0 0.0 +dft:diag 53 53 53 1.00E-2 1.07E-2 1.10E-2 7.30E-3 7.31E-3 7.32E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 26 26 26 0.0 0.0 0.0 1.90E-4 1.99E-4 2.12E-4 8.16E-6 0.0 0.0 0.0 +dft:bld12 52 52 52 8.00E-3 8.25E-3 9.00E-3 6.31E-3 6.32E-3 6.32E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 26 26 26 1.90E-2 2.00E-2 2.10E-2 2.22E-2 2.22E-2 2.22E-2 8.54E-4 0.0 0.0 0.0 +dft:fockb 26 26 26 2.2 2.2 2.2 2.2 2.2 2.2 8.48E-2 0.0 0.0 0.0 +dft:dgemm 391 391 391 1.90E-2 2.00E-2 2.10E-2 1.58E-2 1.62E-2 1.63E-2 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 9.50E-3 1.20E-2 1.28E-2 1.28E-2 1.28E-2 1.28E-2 0.0 0.0 0.0 +dft:scf 1 1 1 2.3 2.3 2.3 2.3 2.3 2.3 2.3 0.0 0.0 0.0 +dft:total 1 1 1 2.3 2.3 2.3 2.4 2.4 2.4 2.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 1.72D+03 + with a timing overhead of 5.16D-04s + + + Task times cpu: 2.3s wall: 2.4s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.401500 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F T T F 0.000000 1.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.402 + SOGGA11-X gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 12.8 + Time prior to 1st pass: 12.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2231.9919262209 -2.23D+03 1.27D-02 8.88D-02 12.8 + 4.03D-03 7.77D-02 + d= 0,ls=0.0,diis 2 -2232.0044559798 -1.25D-02 2.44D-03 8.65D-04 12.9 + 2.28D-03 6.70D-04 + d= 0,ls=0.0,diis 3 -2232.0049865321 -5.31D-04 7.20D-04 1.51D-04 13.0 + 4.02D-04 1.29D-04 + d= 0,ls=0.0,diis 4 -2232.0050593505 -7.28D-05 5.70D-05 5.70D-07 13.1 + 1.89D-04 1.35D-06 + d= 0,ls=0.0,diis 5 -2232.0050606643 -1.31D-06 1.29D-05 9.59D-09 13.2 + 6.62D-05 9.79D-08 + d= 0,ls=0.0,diis 6 -2232.0050607558 -9.16D-08 9.77D-07 1.19D-10 13.3 + 1.76D-06 8.44D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2232.005060755842 + One electron energy = -3110.656214102376 + Coulomb energy = 958.134401946410 + Exchange-Corr. energy = -79.483248599877 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000012467 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.869463D+01 + MO Center= 2.6D-17, -3.2D-17, 1.9D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.650781 1 As px 8 0.561382 1 As pz + 7 -0.497007 1 As py + + Vector 6 Occ=1.000000D+00 E=-7.281604D+00 + MO Center= 1.2D-16, -3.0D-17, -1.2D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.141865 1 As s 2 -0.487284 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.295578D+00 + MO Center= 1.9D-16, 6.6D-17, 3.1D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.065974 1 As py 7 0.426495 1 As py + 11 -0.191710 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.295578D+00 + MO Center= -5.2D-18, 1.7D-16, 4.8D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.907167 1 As pz 9 -0.564478 1 As px + 8 0.362957 1 As pz 6 -0.225847 1 As px + 10 0.180325 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.295578D+00 + MO Center= 9.5D-18, -7.7D-18, -1.0D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.924347 1 As px 11 0.560713 1 As pz + 6 0.369830 1 As px 8 0.224341 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.778791D+00 + MO Center= -4.9D-17, -7.3D-17, -3.4D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.877285 1 As dxx 21 -0.837295 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.778791D+00 + MO Center= -5.1D-18, -9.3D-17, 4.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.646211 1 As dyz 20 0.303695 1 As dxz + 19 0.227843 1 As dxy 23 0.173886 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-1.778791D+00 + MO Center= 7.8D-17, -5.3D-17, -1.9D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.480546 1 As dxz 19 0.568486 1 As dxy + 23 -0.351497 1 As dzz 22 -0.240110 1 As dyz + 21 0.195407 1 As dyy 18 0.156090 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-1.778791D+00 + MO Center= -1.3D-16, -5.0D-17, -1.7D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.857180 1 As dzz 20 0.695049 1 As dxz + 21 -0.453388 1 As dyy 18 -0.403792 1 As dxx + 19 -0.364487 1 As dxy 22 -0.349808 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.778791D+00 + MO Center= -2.4D-16, 7.9D-17, 5.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.561102 1 As dxy 20 -0.421095 1 As dxz + 23 0.302552 1 As dzz 22 -0.234520 1 As dyz + 21 -0.167633 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-6.425001D-01 + MO Center= 5.7D-16, -5.9D-17, -7.6D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.626165 1 As s 5 0.454306 1 As s + 3 -0.413507 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.668993D-01 + MO Center= 1.0D-16, 3.2D-16, 5.7D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.592838 1 As pz 13 0.525152 1 As py + 17 -0.241180 1 As pz 11 -0.236397 1 As pz + 16 -0.213644 1 As py 10 -0.209407 1 As py + + Vector 17 Occ=1.000000D+00 E=-2.668993D-01 + MO Center= 3.6D-17, -2.6D-16, 3.7D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.576349 1 As py 14 -0.543327 1 As pz + 16 -0.234472 1 As py 10 -0.229822 1 As py + 17 0.221038 1 As pz 11 0.216654 1 As pz + + Vector 18 Occ=1.000000D+00 E=-2.668993D-01 + MO Center= -1.7D-17, 1.4D-16, -1.2D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.779666 1 As px 15 -0.317186 1 As px + 9 -0.310895 1 As px 13 0.196933 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.021181D-01 + MO Center= 2.0D-13, 6.1D-14, -1.1D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.186892 1 As s 4 -1.725965 1 As s + 24 -0.629798 1 As dxx 27 -0.629798 1 As dyy + 29 -0.629798 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.039089D-01 + MO Center= 9.6D-15, -2.5D-14, 9.4D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.229694 1 As pz 14 1.100289 1 As pz + 16 -0.321986 1 As py 11 -0.304953 1 As pz + 13 -0.288102 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.039089D-01 + MO Center= -4.0D-16, -3.3D-14, -8.6D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.235844 1 As py 13 1.105791 1 As py + 17 0.322207 1 As pz 10 -0.306478 1 As py + 14 0.288300 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.039089D-01 + MO Center= -2.1D-13, -3.0D-15, 2.1D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.271076 1 As px 12 1.137316 1 As px + 9 -0.315215 1 As px + + Vector 23 Occ=0.000000D+00 E= 4.261982D-01 + MO Center= -2.1D-16, 4.7D-18, 2.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.981615 1 As dxz 25 -0.846170 1 As dxy + 27 0.671136 1 As dyy 29 -0.392258 1 As dzz + 28 -0.290017 1 As dyz 24 -0.278878 1 As dxx + 20 -0.240507 1 As dxz 19 0.207321 1 As dxy + 21 -0.164436 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 4.261982D-01 + MO Center= 1.9D-16, -2.9D-17, 4.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.956751 1 As dxx 29 -0.754676 1 As dzz + 25 -0.275167 1 As dxy 18 -0.234415 1 As dxx + 27 -0.202075 1 As dyy 23 0.184904 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 4.261982D-01 + MO Center= 3.9D-17, -1.9D-16, 2.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.968157 1 As dyz 26 -0.780203 1 As dxz + 27 0.669806 1 As dyy 29 -0.476338 1 As dzz + 25 0.394749 1 As dxy 22 -0.237209 1 As dyz + 24 -0.193468 1 As dxx 20 0.191158 1 As dxz + 21 -0.164110 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 4.261982D-01 + MO Center= 1.2D-17, -1.1D-17, 3.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.451158 1 As dyz 26 0.724468 1 As dxz + 25 -0.418143 1 As dxy 22 -0.355550 1 As dyz + 27 -0.309351 1 As dyy 29 0.248427 1 As dzz + 20 -0.177503 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 4.261982D-01 + MO Center= -1.8D-17, 5.3D-17, 1.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.416127 1 As dxy 26 1.015115 1 As dxz + 19 -0.346967 1 As dxy 20 -0.248715 1 As dxz + 29 -0.174890 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.234437D+00 + MO Center= 1.8D-16, -5.6D-17, -5.7D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.367376 1 As s 24 -1.808877 1 As dxx + 27 -1.808877 1 As dyy 29 -1.808877 1 As dzz + 4 0.822880 1 As s 3 -0.604649 1 As s + 2 0.186186 1 As s 18 -0.153891 1 As dxx + 21 -0.153891 1 As dyy 23 -0.153891 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.868833D+01 + MO Center= -1.6D-17, -4.1D-17, -1.7D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.875116 1 As py 6 0.348307 1 As px + 8 0.313863 1 As pz + + Vector 6 Occ=1.000000D+00 E=-7.270828D+00 + MO Center= -1.2D-16, 5.3D-17, 1.1D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.141738 1 As s 2 -0.487529 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.281569D+00 + MO Center= -3.9D-17, -2.5D-16, 1.0D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.053220 1 As px 6 0.421380 1 As px + 11 0.247590 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.281569D+00 + MO Center= -6.2D-17, -2.7D-16, -1.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.079797 1 As py 7 0.432013 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.281569D+00 + MO Center= 3.4D-17, -8.4D-17, -4.8D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.054175 1 As pz 8 0.421762 1 As pz + 9 -0.243447 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.765071D+00 + MO Center= 1.1D-16, -8.5D-17, -2.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.965352 1 As dxx 21 -0.669182 1 As dyy + 23 -0.296170 1 As dzz 22 -0.152427 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-1.765071D+00 + MO Center= 1.1D-17, -2.4D-17, 8.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.182615 1 As dyz 20 0.901990 1 As dxz + 23 0.444981 1 As dzz 21 -0.395560 1 As dyy + 19 0.179791 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.765071D+00 + MO Center= 1.9D-17, 1.9D-17, 1.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.830315 1 As dzz 22 0.805100 1 As dyz + 21 0.604424 1 As dyy 20 0.312518 1 As dxz + 18 0.225892 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-1.765071D+00 + MO Center= -6.3D-17, 2.7D-17, 2.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.422706 1 As dxz 22 -0.936525 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.765071D+00 + MO Center= 8.0D-17, 4.4D-18, -6.1D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.709180 1 As dxy 20 -0.151061 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-4.832438D-01 + MO Center= 1.3D-16, -1.2D-16, -6.1D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.617261 1 As s 5 0.504438 1 As s + 3 -0.440999 1 As s + + Vector 16 Occ=0.000000D+00 E=-4.219326D-02 + MO Center= -1.8D-16, -3.1D-16, -1.3D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.672327 1 As pz 17 -0.463572 1 As pz + 11 -0.282226 1 As pz + + Vector 17 Occ=0.000000D+00 E=-4.219326D-02 + MO Center= -3.5D-17, -1.4D-17, -4.5D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.529982 1 As py 12 -0.413766 1 As px + 16 -0.365425 1 As py 15 0.285293 1 As px + 10 -0.222474 1 As py 9 0.173689 1 As px + + Vector 18 Occ=0.000000D+00 E=-4.219326D-02 + MO Center= 2.9D-17, -1.8D-16, -2.2D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.531859 1 As px 13 0.414477 1 As py + 15 -0.366719 1 As px 16 -0.285784 1 As py + 9 -0.223261 1 As px 10 -0.173987 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.852967D-01 + MO Center= 2.9D-14, -1.3D-14, 5.3D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.099933 1 As s 4 -1.753373 1 As s + 24 -0.584076 1 As dxx 27 -0.584076 1 As dyy + 29 -0.584076 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.998433D-01 + MO Center= 2.7D-16, 7.2D-15, 3.9D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.081328 1 As py 13 1.072730 1 As py + 17 0.592502 1 As pz 14 0.587791 1 As pz + 10 -0.306098 1 As py 11 -0.167723 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.998433D-01 + MO Center= 5.5D-16, 8.0D-16, -1.5D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.040573 1 As pz 14 1.032299 1 As pz + 16 -0.555845 1 As py 13 -0.551425 1 As py + 15 -0.361128 1 As px 12 -0.358257 1 As px + 11 -0.294561 1 As pz 10 0.157346 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.998433D-01 + MO Center= -2.9D-14, 5.2D-15, -7.4D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.178947 1 As px 12 1.169572 1 As px + 9 -0.333731 1 As px 17 0.297184 1 As pz + 14 0.294821 1 As pz 16 -0.209608 1 As py + 13 -0.207941 1 As py + + Vector 23 Occ=0.000000D+00 E= 5.331264D-01 + MO Center= 8.0D-17, 9.6D-17, -1.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.340771 1 As dyz 24 0.579049 1 As dxx + 26 -0.525416 1 As dxz 27 -0.397828 1 As dyy + 22 -0.316569 1 As dyz 29 -0.181221 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 5.331264D-01 + MO Center= -4.9D-16, 3.3D-16, 5.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.480952 1 As dxy 28 -0.522844 1 As dyz + 24 0.426877 1 As dxx 29 -0.375924 1 As dzz + 19 -0.349668 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 5.331264D-01 + MO Center= 1.4D-16, 3.5D-16, 4.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.954172 1 As dxy 28 0.820146 1 As dyz + 24 -0.703411 1 As dxx 29 0.475886 1 As dzz + 27 0.227526 1 As dyy 19 -0.225290 1 As dxy + 22 -0.193645 1 As dyz 18 0.166082 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 5.331264D-01 + MO Center= -9.7D-17, 4.4D-16, 5.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.877679 1 As dyy 29 -0.796652 1 As dzz + 28 0.476416 1 As dyz 26 0.241634 1 As dxz + 21 -0.207229 1 As dyy 23 0.188098 1 As dzz + + Vector 27 Occ=0.000000D+00 E= 5.331264D-01 + MO Center= 1.4D-16, 2.3D-17, 3.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.668449 1 As dxz 28 0.398971 1 As dyz + 20 -0.393938 1 As dxz 27 -0.245605 1 As dyy + 24 0.156205 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.306853D+00 + MO Center= -1.6D-16, 2.1D-16, -8.7D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.438546 1 As s 24 -1.824294 1 As dxx + 27 -1.824294 1 As dyy 29 -1.824294 1 As dzz + 4 0.776052 1 As s 3 -0.598064 1 As s + 2 0.181873 1 As s 18 -0.157428 1 As dxx + 21 -0.157428 1 As dyy 23 -0.157428 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 8 9 7 10 + overlap 1.000 1.000 0.712 0.991 0.715 1.000 0.990 0.942 0.943 0.962 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 12 14 15 16 17 18 19 21 + overlap 0.846 0.839 0.755 0.924 1.000 0.781 0.717 0.910 1.000 0.892 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 26 25 26 27 24 28 29 + overlap 0.964 0.920 0.662 0.768 0.697 0.645 0.770 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.90E-4 2.91E-4 2.92E-4 4.87E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.50E-2 6.60E-2 6.78E-2 6.78E-2 6.78E-2 6.78E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.50 0.51 0.51 0.51 0.51 0.51 8.52E-2 0.0 0.0 0.0 +dft:xcrho 60 63 66 0.11 0.11 0.12 0.11 0.11 0.12 1.82E-3 0.0 0.0 0.0 +dft:tabcd 60 63 66 0.15 0.15 0.16 0.15 0.16 0.16 2.39E-3 0.0 0.0 0.0 +dft:ebf 60 63 66 4.20E-2 4.85E-2 5.50E-2 4.47E-2 4.62E-2 4.88E-2 7.40E-4 0.0 0.0 0.0 +dft:excf 60 63 66 7.00E-3 9.00E-3 1.10E-2 9.77E-3 1.04E-2 1.10E-2 1.67E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 7.50E-4 1.00E-3 1.77E-3 1.77E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.72E-5 4.87E-5 5.13E-5 8.54E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.45E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 4.78E-3 4.78E-3 4.79E-3 7.98E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.50 0.51 0.51 0.51 0.51 0.51 8.53E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.00E-3 2.00E-3 3.67E-3 3.76E-3 3.79E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 1.07E-2 1.30E-2 1.28E-2 1.29E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.59 0.60 0.60 0.61 0.61 0.61 0.61 0.0 0.0 0.0 +dft:total 1 1 1 0.61 0.61 0.62 0.62 0.62 0.62 0.62 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.01D-04s + + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F T T F 0.000000 1.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 13.4 + Time prior to 1st pass: 13.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2233.6141152975 -2.23D+03 1.66D-02 8.33D-02 13.5 + 7.40D-03 7.31D-02 + d= 0,ls=0.0,diis 2 -2233.6295313457 -1.54D-02 6.92D-03 2.58D-03 13.5 + 4.46D-03 1.22D-03 + d= 0,ls=0.0,diis 3 -2233.6311744120 -1.64D-03 2.23D-03 9.94D-04 13.6 + 1.28D-03 5.69D-04 + d= 0,ls=0.0,diis 4 -2233.6317866461 -6.12D-04 9.20D-05 4.54D-06 13.7 + 7.71D-05 4.79D-06 + d= 0,ls=0.0,diis 5 -2233.6317880886 -1.44D-06 2.90D-06 1.63D-09 13.8 + 3.99D-06 9.63D-10 + d= 0,ls=0.0,diis 6 -2233.6317880899 -1.33D-09 2.56D-08 5.31D-13 13.9 + 4.04D-08 6.03D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2233.631788089884 + One electron energy = -3110.275220693149 + Coulomb energy = 957.728494848463 + Exchange-Corr. energy = -81.085062245199 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000012539 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.764911D+01 + MO Center= -2.0D-17, -4.2D-17, -7.3D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.743517 1 As pz 7 0.566459 1 As py + 6 0.335347 1 As px + + Vector 6 Occ=1.000000D+00 E=-6.759064D+00 + MO Center= 1.1D-16, 7.0D-17, -8.2D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.129392 1 As s 2 -0.488184 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.862095D+00 + MO Center= 4.7D-17, 1.7D-16, -3.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.852354 1 As pz 9 -0.644796 1 As px + 8 0.340599 1 As pz 6 -0.257659 1 As px + 10 0.176143 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.862095D+00 + MO Center= 1.3D-17, -1.8D-16, 4.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.718663 1 As py 11 -0.578155 1 As pz + 9 -0.567940 1 As px 7 0.287176 1 As py + 8 -0.231030 1 As pz 6 -0.226948 1 As px + + Vector 9 Occ=1.000000D+00 E=-4.862095D+00 + MO Center= 2.5D-17, -1.1D-16, 9.3D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.791070 1 As py 9 0.659528 1 As px + 11 0.335447 1 As pz 7 0.316110 1 As py + 6 0.263546 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.517858D+00 + MO Center= -5.5D-17, -4.9D-18, -4.7D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.943385 1 As dxx 21 -0.720866 1 As dyy + 23 -0.222519 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.517858D+00 + MO Center= 1.9D-16, -8.8D-17, -1.5D-16, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.222146 1 As dyz 19 -1.106690 1 As dxy + 20 -0.375861 1 As dxz 23 0.157625 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-1.517858D+00 + MO Center= 9.2D-18, -1.2D-16, 4.1D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.076640 1 As dxy 22 0.882016 1 As dyz + 20 -0.754968 1 As dxz 23 -0.372647 1 As dzz + 21 0.243887 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-1.517858D+00 + MO Center= -3.2D-17, 6.4D-17, 1.2D-16, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.873657 1 As dzz 21 -0.630123 1 As dyy + 19 0.612003 1 As dxy 20 -0.324768 1 As dxz + 18 -0.243534 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-1.517858D+00 + MO Center= -3.1D-16, -2.1D-16, -3.8D-16, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.455293 1 As dxz 22 0.799897 1 As dyz + 19 0.412333 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-5.178087D-01 + MO Center= 1.8D-16, 2.2D-16, 1.3D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.640183 1 As s 5 0.437402 1 As s + 3 -0.415103 1 As s + + Vector 16 Occ=1.000000D+00 E=-1.955089D-01 + MO Center= -2.6D-16, 2.3D-16, 5.7D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.705483 1 As py 14 0.382473 1 As pz + 16 -0.288150 1 As py 10 -0.281967 1 As py + 17 -0.156219 1 As pz 11 -0.152866 1 As pz + + Vector 17 Occ=1.000000D+00 E=-1.955089D-01 + MO Center= 1.9D-16, 2.3D-16, 4.4D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.686853 1 As pz 13 -0.381225 1 As py + 17 -0.280541 1 As pz 11 -0.274521 1 As pz + 12 0.168141 1 As px 16 0.155709 1 As py + 10 0.152368 1 As py + + Vector 18 Occ=1.000000D+00 E=-1.955089D-01 + MO Center= -5.8D-16, -9.2D-17, -9.7D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.784678 1 As px 15 -0.320497 1 As px + 9 -0.313619 1 As px 14 -0.165285 1 As pz + + Vector 19 Occ=0.000000D+00 E= 1.654654D-01 + MO Center= -6.2D-14, 1.1D-13, -6.2D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.091410 1 As s 4 -1.748771 1 As s + 24 -0.576404 1 As dxx 27 -0.576404 1 As dyy + 29 -0.576404 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.677602D-01 + MO Center= -2.6D-14, -2.0D-14, 7.1D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.987936 1 As px 12 0.884606 1 As px + 16 0.764310 1 As py 13 0.684369 1 As py + 17 -0.265525 1 As pz 9 -0.245746 1 As px + 14 -0.237753 1 As pz 10 -0.190120 1 As py + + Vector 21 Occ=0.000000D+00 E= 1.677602D-01 + MO Center= 7.7D-14, -1.0D-13, -1.3D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.011645 1 As py 13 0.905835 1 As py + 15 -0.779165 1 As px 12 -0.697670 1 As px + 10 -0.251643 1 As py 9 0.193815 1 As px + + Vector 22 Occ=0.000000D+00 E= 1.677602D-01 + MO Center= 1.0D-14, 7.1D-15, 5.7D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.249008 1 As pz 14 1.118371 1 As pz + 11 -0.310686 1 As pz 15 0.218120 1 As px + 12 0.195306 1 As px 16 0.151973 1 As py + + Vector 23 Occ=0.000000D+00 E= 3.532818D-01 + MO Center= 2.2D-16, 1.8D-16, 3.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.377183 1 As dyz 26 0.912028 1 As dxz + 25 0.548869 1 As dxy 22 -0.344714 1 As dyz + 20 -0.228284 1 As dxz 24 -0.172260 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.532818D-01 + MO Center= 4.9D-16, -4.9D-16, -5.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.994738 1 As dxx 27 -0.522705 1 As dyy + 29 -0.472033 1 As dzz 28 0.307995 1 As dyz + 18 -0.248987 1 As dxx 26 0.188592 1 As dxz + 25 -0.157671 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 3.532818D-01 + MO Center= -3.4D-18, 8.3D-16, -5.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.889277 1 As dzz 27 0.873672 1 As dyy + 23 0.222590 1 As dzz 21 -0.218684 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 3.532818D-01 + MO Center= -1.6D-16, 2.7D-17, 2.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.653323 1 As dxy 28 -0.565145 1 As dyz + 19 -0.413833 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.532818D-01 + MO Center= -3.5D-17, 2.1D-17, -8.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.502122 1 As dxz 28 -0.893525 1 As dyz + 20 -0.375987 1 As dxz 25 -0.257409 1 As dxy + 22 0.223653 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.136849D+00 + MO Center= -6.1D-18, -7.2D-17, -1.0D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.451049 1 As s 24 -1.822810 1 As dxx + 27 -1.822810 1 As dyy 29 -1.822810 1 As dzz + 4 0.765781 1 As s 3 -0.626121 1 As s + 2 0.180786 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.764531D+01 + MO Center= 5.3D-18, 2.5D-19, -5.9D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.751806 1 As pz 6 0.588202 1 As px + 7 -0.273788 1 As py + + Vector 6 Occ=1.000000D+00 E=-6.753717D+00 + MO Center= -1.3D-16, 2.4D-16, -1.3D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.129172 1 As s 2 -0.488423 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.855807D+00 + MO Center= -4.2D-17, 1.0D-16, 2.0D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.011549 1 As pz 8 0.404156 1 As pz + 9 -0.298584 1 As px 10 0.249891 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.855807D+00 + MO Center= 1.3D-16, -1.3D-16, 1.7D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.763146 1 As px 10 -0.663994 1 As py + 11 0.389293 1 As pz 6 0.304909 1 As px + 7 -0.265293 1 As py 8 0.155539 1 As pz + + Vector 9 Occ=1.000000D+00 E=-4.855807D+00 + MO Center= 2.8D-16, -3.6D-16, 5.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.819448 1 As py 9 0.709425 1 As px + 7 0.327404 1 As py 6 0.283445 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.506946D+00 + MO Center= -1.2D-16, 6.1D-17, -9.6D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.919121 1 As dxx 21 -0.777503 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.506946D+00 + MO Center= -2.0D-16, -2.0D-16, -1.5D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.040924 1 As dxz 22 1.017565 1 As dyz + 19 -0.633187 1 As dxy 23 0.377436 1 As dzz + 21 -0.212738 1 As dyy 18 -0.164698 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-1.506946D+00 + MO Center= -5.2D-18, 3.2D-17, 1.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.163571 1 As dyz 20 -0.890461 1 As dxz + 19 0.807280 1 As dxy 23 0.224387 1 As dzz + + Vector 13 Occ=1.000000D+00 E=-1.506946D+00 + MO Center= 2.6D-17, -7.0D-17, 8.0D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.822914 1 As dzz 22 -0.740162 1 As dyz + 19 0.548839 1 As dxy 21 -0.518367 1 As dyy + 18 -0.304547 1 As dxx 20 0.152381 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.506946D+00 + MO Center= -8.8D-17, -1.9D-17, 3.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.261705 1 As dxy 20 1.023762 1 As dxz + 23 -0.305185 1 As dzz 21 0.228433 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-4.103137D-01 + MO Center= 5.1D-18, 4.7D-16, -6.5D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643292 1 As s 5 0.534823 1 As s + 3 -0.443970 1 As s + + Vector 16 Occ=0.000000D+00 E=-8.910529D-02 + MO Center= 2.7D-15, -1.0D-14, -4.7D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.678182 1 As pz 17 -0.396494 1 As pz + 11 -0.279329 1 As pz 13 0.224024 1 As py + + Vector 17 Occ=0.000000D+00 E=-8.910529D-02 + MO Center= -7.3D-16, -1.9D-15, 4.8D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.677749 1 As py 16 -0.396241 1 As py + 10 -0.279151 1 As py 14 -0.211749 1 As pz + + Vector 18 Occ=0.000000D+00 E=-8.910529D-02 + MO Center= 4.5D-16, 3.7D-16, -3.5D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.705976 1 As px 15 -0.412744 1 As px + 9 -0.290777 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.235324D-01 + MO Center= -1.9D-15, -3.0D-14, 2.0D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.042038 1 As py 13 0.999430 1 As py + 17 -0.686907 1 As pz 14 -0.658820 1 As pz + 10 -0.282667 1 As py 11 0.186333 1 As pz + + Vector 20 Occ=0.000000D+00 E= 2.235324D-01 + MO Center= 1.2D-14, 1.2D-13, 1.9D-13, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.043941 1 As pz 14 1.001255 1 As pz + 16 0.683992 1 As py 13 0.656024 1 As py + 11 -0.283184 1 As pz 10 -0.185542 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.235324D-01 + MO Center= 1.4D-14, -1.0D-15, -2.1D-16, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.246325 1 As px 12 1.195363 1 As px + 9 -0.338083 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.252864D-01 + MO Center= -2.4D-14, -9.2D-14, -2.1D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.143691 1 As s 4 -1.734558 1 As s + 24 -0.606487 1 As dxx 27 -0.606487 1 As dyy + 29 -0.606487 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.782450D-01 + MO Center= -7.4D-16, -3.1D-16, -4.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.942846 1 As dxx 29 -0.770550 1 As dzz + 25 0.321527 1 As dxy 18 -0.228181 1 As dxx + 23 0.186483 1 As dzz 27 -0.172296 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 4.782450D-01 + MO Center= 1.2D-15, 5.5D-15, 6.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.360126 1 As dyz 27 -0.583618 1 As dyy + 29 0.422826 1 As dzz 25 0.399985 1 As dxy + 22 -0.329168 1 As dyz 26 0.167694 1 As dxz + 24 0.160793 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 4.782450D-01 + MO Center= 8.9D-16, -8.8D-16, 9.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.617574 1 As dxy 28 -0.627461 1 As dyz + 19 -0.391474 1 As dxy 29 0.195982 1 As dzz + 22 0.151854 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.782450D-01 + MO Center= 3.9D-18, 7.1D-15, -2.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.940293 1 As dyz 27 0.793691 1 As dyy + 25 0.495289 1 As dxy 29 -0.468198 1 As dzz + 24 -0.325493 1 As dxx 26 -0.298130 1 As dxz + 22 -0.227563 1 As dyz 21 -0.192083 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 4.782450D-01 + MO Center= -4.1D-15, -1.9D-16, 1.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.735244 1 As dxz 20 -0.419952 1 As dxz + 27 0.193687 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.213270D+00 + MO Center= -2.1D-16, 1.7D-16, -2.9D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.392270 1 As s 24 -1.813674 1 As dxx + 27 -1.813674 1 As dyy 29 -1.813674 1 As dzz + 4 0.776565 1 As s 3 -0.613761 1 As s + 2 0.179256 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 3 6 7 8 9 10 + overlap 1.000 1.000 0.786 0.803 0.614 1.000 0.936 0.967 0.953 0.992 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 12 13 11 15 16 17 18 22 21 + overlap 0.616 0.787 0.825 0.721 1.000 0.717 0.667 0.921 1.000 0.729 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 20 24 23 26 25 27 28 29 + overlap 0.665 0.889 0.720 0.876 0.743 0.946 0.830 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7510 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.81E-4 2.83E-4 2.84E-4 4.73E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.40E-2 6.60E-2 6.80E-2 6.81E-2 6.81E-2 6.81E-2 6.81E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.50 0.51 0.51 0.51 0.51 0.51 8.52E-2 0.0 0.0 0.0 +dft:xcrho 54 63 78 0.11 0.11 0.12 0.11 0.11 0.12 1.51E-3 0.0 0.0 0.0 +dft:tabcd 54 63 78 0.15 0.16 0.16 0.15 0.16 0.16 2.08E-3 0.0 0.0 0.0 +dft:ebf 54 63 78 4.20E-2 4.67E-2 5.00E-2 4.57E-2 4.63E-2 4.77E-2 6.11E-4 0.0 0.0 0.0 +dft:excf 54 63 78 7.00E-3 8.50E-3 1.00E-2 8.17E-3 8.66E-3 9.10E-3 1.17E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 1.77E-3 1.77E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.41E-5 4.64E-5 4.94E-5 8.23E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 5.00E-3 4.85E-3 4.85E-3 4.85E-3 8.09E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.50 0.51 0.51 0.51 0.51 0.51 8.53E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 2.00E-3 3.00E-3 3.67E-3 3.76E-3 3.80E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 1.10E-2 1.30E-2 1.27E-2 1.27E-2 1.27E-2 1.27E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.59 0.59 0.60 0.61 0.61 0.61 0.61 0.0 0.0 0.0 +dft:total 1 1 1 0.60 0.61 0.61 0.62 0.62 0.62 0.62 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F T T F 0.000000 1.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 14.0 + Time prior to 1st pass: 14.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2233.6760527568 -2.23D+03 1.65D-02 7.95D-02 14.1 + 7.47D-03 6.94D-02 + d= 0,ls=0.0,diis 2 -2233.6912021250 -1.51D-02 6.98D-03 2.58D-03 14.1 + 4.67D-03 1.26D-03 + d= 0,ls=0.0,diis 3 -2233.6928259270 -1.62D-03 2.30D-03 1.05D-03 14.2 + 1.35D-03 6.03D-04 + d= 0,ls=0.0,diis 4 -2233.6934819848 -6.56D-04 9.91D-05 4.55D-06 14.3 + 7.35D-05 4.67D-06 + d= 0,ls=0.0,diis 5 -2233.6934834806 -1.50D-06 2.88D-06 1.91D-09 14.4 + 5.72D-06 1.34D-09 + d= 0,ls=0.0,diis 6 -2233.6934834821 -1.58D-09 3.65D-08 7.53D-13 14.5 + 1.40D-07 1.29D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2233.693483482138 + One electron energy = -3110.255595423291 + Coulomb energy = 957.708855933739 + Exchange-Corr. energy = -81.146743992586 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000012578 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.764795D+01 + MO Center= -7.5D-18, 3.9D-18, 8.0D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.807817 1 As pz 7 0.427867 1 As py + 6 -0.387962 1 As px + + Vector 6 Occ=1.000000D+00 E=-6.760872D+00 + MO Center= -7.2D-17, 1.4D-16, 1.5D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.129640 1 As s 2 -0.488171 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.862921D+00 + MO Center= -1.1D-16, 6.4D-17, -2.3D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.859530 1 As pz 10 0.624977 1 As py + 8 0.343462 1 As pz 7 0.249736 1 As py + 9 0.209748 1 As px + + Vector 8 Occ=1.000000D+00 E=-4.862921D+00 + MO Center= -1.8D-16, 2.4D-17, -2.3D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.746188 1 As px 11 -0.572704 1 As pz + 10 0.537211 1 As py 6 0.298172 1 As px + 8 -0.228848 1 As pz 7 0.214666 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.862921D+00 + MO Center= 9.4D-17, -1.2D-16, -1.5D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.756697 1 As px 10 -0.702987 1 As py + 11 0.326498 1 As pz 6 0.302371 1 As px + 7 -0.280909 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.517965D+00 + MO Center= 1.7D-16, -8.0D-17, 2.0D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.907113 1 As dxx 21 -0.754166 1 As dyy + 22 0.303416 1 As dyz 23 -0.152947 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.517965D+00 + MO Center= -1.3D-18, -1.7D-16, -3.0D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.466257 1 As dyz 19 -0.666866 1 As dxy + 20 0.336328 1 As dxz 21 0.272128 1 As dyy + 23 -0.178294 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-1.517965D+00 + MO Center= 1.6D-16, -1.2D-17, -2.7D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.603192 1 As dxz 23 0.319410 1 As dzz + 21 -0.223525 1 As dyy 22 -0.153764 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.517965D+00 + MO Center= -5.8D-17, 1.3D-16, 1.8D-16, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.902960 1 As dzz 21 -0.532075 1 As dyy + 20 -0.503054 1 As dxz 22 0.455956 1 As dyz + 18 -0.370885 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-1.517965D+00 + MO Center= -7.1D-17, -2.4D-16, -3.1D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.566043 1 As dxy 22 0.680824 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-5.178860D-01 + MO Center= -2.5D-15, 1.7D-15, 1.2D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.640355 1 As s 5 0.434742 1 As s + 3 -0.414173 1 As s + + Vector 16 Occ=1.000000D+00 E=-1.956841D-01 + MO Center= -4.3D-16, -6.5D-16, -2.1D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.758229 1 As pz 17 -0.310349 1 As pz + 11 -0.303031 1 As pz 13 0.235677 1 As py + + Vector 17 Occ=1.000000D+00 E=-1.956841D-01 + MO Center= 5.0D-17, -2.3D-15, 5.1D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.677742 1 As py 12 -0.339965 1 As px + 16 -0.277405 1 As py 10 -0.270864 1 As py + 14 -0.264064 1 As pz + + Vector 18 Occ=1.000000D+00 E=-1.956841D-01 + MO Center= 8.6D-17, 1.9D-16, 1.3D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.717550 1 As px 13 0.360225 1 As py + 15 -0.293699 1 As px 9 -0.286774 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.659946D-01 + MO Center= -4.4D-13, 3.0D-14, -2.6D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.098939 1 As px 12 0.984374 1 As px + 17 0.645733 1 As pz 14 0.578414 1 As pz + 9 -0.273440 1 As px 11 -0.160672 1 As pz + + Vector 20 Occ=0.000000D+00 E= 1.659946D-01 + MO Center= -4.2D-13, -8.7D-14, 7.0D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.090505 1 As pz 14 0.976819 1 As pz + 15 -0.650134 1 As px 12 -0.582357 1 As px + 11 -0.271341 1 As pz 9 0.161767 1 As px + + Vector 21 Occ=0.000000D+00 E= 1.659946D-01 + MO Center= -8.1D-15, 2.4D-12, 3.0D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.267341 1 As py 13 1.135220 1 As py + 10 -0.315342 1 As py 17 0.155524 1 As pz + + Vector 22 Occ=0.000000D+00 E= 1.665546D-01 + MO Center= 8.7D-13, -2.4D-12, -7.4D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.092789 1 As s 4 -1.748244 1 As s + 24 -0.577085 1 As dxx 27 -0.577085 1 As dyy + 29 -0.577085 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 3.527646D-01 + MO Center= -7.8D-17, -2.7D-16, -6.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.372155 1 As dyz 25 1.103154 1 As dxy + 22 -0.343368 1 As dyz 19 -0.276053 1 As dxy + + Vector 24 Occ=0.000000D+00 E= 3.527646D-01 + MO Center= 5.5D-16, 3.2D-16, -4.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.883529 1 As dzz 25 -0.598235 1 As dxy + 28 0.536854 1 As dyz 24 -0.490520 1 As dxx + 27 -0.393009 1 As dyy 26 0.359041 1 As dxz + 23 -0.221094 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 3.527646D-01 + MO Center= 2.8D-16, -1.1D-16, -1.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.238108 1 As dxy 28 -0.933895 1 As dyz + 29 0.483116 1 As dzz 19 -0.309824 1 As dxy + 24 -0.277220 1 As dxx 22 0.233698 1 As dyz + 27 -0.205896 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 3.527646D-01 + MO Center= 7.5D-16, 7.4D-17, 1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 -0.901661 1 As dyy 24 0.850988 1 As dxx + 21 0.225632 1 As dyy 18 -0.212951 1 As dxx + 26 0.208842 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 3.527646D-01 + MO Center= 1.1D-15, -3.8D-16, -5.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.708790 1 As dxz 20 -0.427608 1 As dxz + 28 -0.288331 1 As dyz 27 0.174019 1 As dyy + 29 -0.152247 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.136561D+00 + MO Center= -1.9D-16, -2.4D-16, 1.1D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.450341 1 As s 24 -1.822704 1 As dxx + 27 -1.822704 1 As dyy 29 -1.822704 1 As dzz + 4 0.767006 1 As s 3 -0.625592 1 As s + 2 0.180926 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.764416D+01 + MO Center= 4.3D-19, -1.9D-17, -5.7D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.911085 1 As py 8 -0.357284 1 As pz + 6 0.168606 1 As px + + Vector 6 Occ=1.000000D+00 E=-6.755713D+00 + MO Center= -4.1D-17, 1.2D-16, 6.8D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.129329 1 As s 2 -0.488413 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.856832D+00 + MO Center= 5.6D-17, 2.2D-17, 1.3D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.768218 1 As pz 9 0.690933 1 As px + 10 -0.327672 1 As py 8 0.306931 1 As pz + 6 0.276053 1 As px + + Vector 8 Occ=1.000000D+00 E=-4.856832D+00 + MO Center= -1.2D-16, -1.0D-16, -4.0D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.744838 1 As py 11 0.677985 1 As pz + 9 -0.400585 1 As px 7 0.297590 1 As py + 8 0.270880 1 As pz 6 -0.160049 1 As px + + Vector 9 Occ=1.000000D+00 E=-4.856832D+00 + MO Center= -7.1D-17, -2.6D-18, 1.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.732843 1 As px 10 0.716075 1 As py + 11 -0.353686 1 As pz 6 0.292798 1 As px + 7 0.286098 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.507224D+00 + MO Center= 2.9D-17, 1.7D-18, 2.6D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.861103 1 As dzz 18 0.853821 1 As dxx + + Vector 11 Occ=1.000000D+00 E=-1.507224D+00 + MO Center= -3.3D-17, -5.2D-17, 3.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.988605 1 As dyy 18 -0.501534 1 As dxx + 23 -0.487072 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-1.507224D+00 + MO Center= 1.5D-16, -1.9D-17, -8.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.705967 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.507224D+00 + MO Center= 7.2D-17, 2.9D-16, 3.8D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.698062 1 As dyz 19 0.211790 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.507224D+00 + MO Center= -4.1D-17, 2.2D-17, -1.5D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.700640 1 As dxy 22 -0.215332 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-4.088758D-01 + MO Center= -2.0D-15, 1.5D-15, 1.4D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.637161 1 As s 5 0.549633 1 As s + 3 -0.445120 1 As s + + Vector 16 Occ=0.000000D+00 E=-8.941605D-02 + MO Center= -5.7D-15, -4.7D-15, -3.5D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.589516 1 As pz 17 -0.359869 1 As pz + 13 0.356361 1 As py 11 -0.243957 1 As pz + 16 -0.217540 1 As py 12 -0.159214 1 As px + + Vector 17 Occ=0.000000D+00 E=-8.941605D-02 + MO Center= -4.3D-15, 1.9D-15, -2.3D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.598382 1 As py 14 -0.373878 1 As pz + 16 -0.365281 1 As py 10 -0.247626 1 As py + 17 0.228233 1 As pz 11 0.154720 1 As pz + + Vector 18 Occ=0.000000D+00 E=-8.941605D-02 + MO Center= 9.5D-16, -2.1D-15, -8.4D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.687384 1 As px 15 -0.419612 1 As px + 9 -0.284458 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.189295D-01 + MO Center= -2.3D-13, 4.4D-14, 6.5D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.147778 1 As s 4 -1.735854 1 As s + 24 -0.609617 1 As dxx 27 -0.609617 1 As dyy + 29 -0.609617 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.228527D-01 + MO Center= 6.8D-14, 7.5D-14, 2.1D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.905879 1 As py 13 0.876462 1 As py + 15 0.815770 1 As px 12 0.789279 1 As px + 17 0.256868 1 As pz 10 -0.248470 1 As py + 14 0.248527 1 As pz 9 -0.223754 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.228527D-01 + MO Center= 9.4D-14, -4.2D-14, -1.5D-13, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.026211 1 As pz 14 0.992886 1 As pz + 15 -0.644410 1 As px 12 -0.623484 1 As px + 16 0.289320 1 As py 11 -0.281475 1 As pz + 13 0.279925 1 As py 9 0.176752 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.228527D-01 + MO Center= 6.6D-14, -7.7D-14, 6.3D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.804832 1 As py 13 0.778696 1 As py + 15 -0.686538 1 As px 12 -0.664244 1 As px + 17 -0.658019 1 As pz 14 -0.636651 1 As pz + 10 -0.220754 1 As py 9 0.188308 1 As px + 11 0.180485 1 As pz + + Vector 23 Occ=0.000000D+00 E= 4.795745D-01 + MO Center= 1.3D-15, -9.7D-17, 8.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.870053 1 As dzz 24 0.862818 1 As dxx + 25 -0.297474 1 As dxy 23 0.210398 1 As dzz + 18 -0.208648 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.795745D-01 + MO Center= 4.0D-16, 5.7D-15, 2.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.077426 1 As dyz 27 0.723292 1 As dyy + 26 -0.516757 1 As dxz 29 -0.404119 1 As dzz + 25 0.352186 1 As dxy 24 -0.319173 1 As dxx + 22 -0.260545 1 As dyz 21 -0.174908 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 4.795745D-01 + MO Center= 6.3D-15, -5.4D-16, 3.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.250731 1 As dxz 25 0.873470 1 As dxy + 28 0.742919 1 As dyz 20 -0.302454 1 As dxz + 24 0.268622 1 As dxx 27 -0.225019 1 As dyy + 19 -0.211224 1 As dxy 22 -0.179654 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.795745D-01 + MO Center= 2.1D-15, 7.6D-16, -1.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.314357 1 As dxy 28 -1.065798 1 As dyz + 19 -0.317840 1 As dxy 27 0.269798 1 As dyy + 22 0.257733 1 As dyz 29 -0.200456 1 As dzz + 26 -0.171945 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 4.795745D-01 + MO Center= 1.3D-15, -1.7D-15, 3.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.116266 1 As dxz 25 -0.652365 1 As dxy + 27 0.629472 1 As dyy 28 -0.514196 1 As dyz + 24 -0.345791 1 As dxx 29 -0.283681 1 As dzz + 20 -0.269937 1 As dxz 19 0.157756 1 As dxy + 21 -0.152220 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.215365D+00 + MO Center= 1.1D-16, -1.4D-16, -3.0D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.385931 1 As s 24 -1.812497 1 As dxx + 27 -1.812497 1 As dyy 29 -1.812497 1 As dzz + 4 0.779241 1 As s 3 -0.613174 1 As s + 2 0.179326 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 9 7 11 + overlap 1.000 1.000 0.977 0.977 0.999 1.000 0.821 0.966 0.855 0.765 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 12 10 14 15 16 17 18 22 21 + overlap 0.811 0.950 0.758 0.850 1.000 0.966 0.912 0.943 0.777 0.939 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 19 25 23 26 24 27 28 29 + overlap 0.742 1.000 0.683 0.745 0.760 0.635 0.734 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.99E-4 3.03E-4 3.05E-4 5.09E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.42E-2 6.60E-2 6.75E-2 6.75E-2 6.75E-2 6.75E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.50 0.51 0.51 0.51 0.51 0.51 8.55E-2 0.0 0.0 0.0 +dft:xcrho 54 63 66 0.11 0.12 0.12 0.11 0.11 0.12 1.79E-3 0.0 0.0 0.0 +dft:tabcd 54 63 66 0.15 0.16 0.16 0.15 0.16 0.16 2.45E-3 0.0 0.0 0.0 +dft:ebf 54 63 66 4.60E-2 4.80E-2 5.20E-2 4.54E-2 4.63E-2 4.78E-2 7.24E-4 0.0 0.0 0.0 +dft:excf 54 63 66 6.00E-3 9.00E-3 1.30E-2 1.07E-2 1.13E-2 1.19E-2 1.81E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.75E-3 2.00E-3 1.77E-3 1.77E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.79E-5 5.13E-5 8.54E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.00E-3 3.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 6.00E-3 6.00E-3 4.78E-3 4.78E-3 4.79E-3 7.98E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.50 0.51 0.51 0.51 0.51 0.51 8.57E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.00E-3 5.00E-3 3.68E-3 3.77E-3 3.80E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 1.05E-2 1.30E-2 1.28E-2 1.29E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.59 0.59 0.60 0.61 0.61 0.61 0.61 0.0 0.0 0.0 +dft:total 1 1 1 0.60 0.61 0.62 0.62 0.62 0.62 0.62 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F T T F 0.000000 1.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PKZB metaGGA Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 14.6 + Time prior to 1st pass: 14.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2232.4469102700 -2.23D+03 1.64D-02 8.59D-02 14.7 + 6.96D-03 7.55D-02 + d= 0,ls=0.0,diis 2 -2232.4637657186 -1.69D-02 5.57D-03 1.85D-03 14.8 + 4.35D-03 9.72D-04 + d= 0,ls=0.0,diis 3 -2232.4650215929 -1.26D-03 1.77D-03 5.94D-04 14.9 + 1.07D-03 3.51D-04 + d= 0,ls=0.0,diis 4 -2232.4653860175 -3.64D-04 7.87D-05 6.10D-06 15.0 + 6.17D-05 6.03D-06 + d= 0,ls=0.0,diis 5 -2232.4653876487 -1.63D-06 2.32D-06 1.67D-09 15.1 + 6.46D-06 1.30D-09 + d= 0,ls=0.0,diis 6 -2232.4653876501 -1.44D-09 5.94D-08 1.71D-12 15.3 + 8.64D-08 2.26D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2232.465387650128 + One electron energy = -3110.217668502943 + Coulomb energy = 957.667381157948 + Exchange-Corr. energy = -79.915100305133 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000012053 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.761645D+01 + MO Center= -2.0D-18, -1.7D-18, 1.2D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.836829 1 As px 8 -0.501911 1 As pz + 7 -0.183755 1 As py + + Vector 6 Occ=1.000000D+00 E=-6.772815D+00 + MO Center= -8.8D-17, 1.8D-17, 1.0D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.134177 1 As s 2 -0.487661 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.863527D+00 + MO Center= -7.9D-17, -3.4D-17, -2.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.929096 1 As pz 10 -0.501042 1 As py + 8 0.371437 1 As pz 9 0.242940 1 As px + 7 -0.200308 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.863527D+00 + MO Center= -4.0D-17, 5.0D-17, 5.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.053605 1 As px 6 0.421214 1 As px + 11 -0.181939 1 As pz 10 0.173486 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.863527D+00 + MO Center= -1.2D-16, 1.8D-17, -4.5D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.944533 1 As py 11 0.526270 1 As pz + 7 0.377608 1 As py 8 0.210394 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.510346D+00 + MO Center= 2.3D-16, -9.0D-17, -1.6D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.943788 1 As dxx 21 -0.724287 1 As dyy + 23 -0.219501 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.510346D+00 + MO Center= -1.1D-16, -1.6D-16, -1.1D-16, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.300952 1 As dxy 22 1.047811 1 As dyz + 20 0.369228 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.510346D+00 + MO Center= -2.9D-17, 4.1D-17, -4.3D-18, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.339781 1 As dyz 19 -0.979821 1 As dxy + 20 -0.366597 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.510346D+00 + MO Center= -6.6D-17, -1.9D-16, 6.6D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.912454 1 As dzz 21 -0.634374 1 As dyy + 20 0.454274 1 As dxz 18 -0.278080 1 As dxx + 19 -0.258198 1 As dxy 22 0.195439 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.510346D+00 + MO Center= 1.6D-16, -2.7D-17, 1.5D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.567930 1 As dxz 19 -0.461422 1 As dxy + 23 -0.289242 1 As dzz 21 0.202732 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-5.182976D-01 + MO Center= -1.4D-15, -6.3D-16, 1.9D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.627823 1 As s 5 0.436761 1 As s + 3 -0.411494 1 As s + + Vector 16 Occ=1.000000D+00 E=-1.953962D-01 + MO Center= -3.2D-16, -3.6D-16, -1.4D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.798648 1 As pz 11 -0.318532 1 As pz + 17 -0.317565 1 As pz + + Vector 17 Occ=1.000000D+00 E=-1.953962D-01 + MO Center= 1.1D-16, 4.3D-16, 6.9D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.645837 1 As px 13 0.470065 1 As py + 9 -0.257585 1 As px 15 -0.256803 1 As px + 10 -0.187480 1 As py 16 -0.186911 1 As py + + Vector 18 Occ=1.000000D+00 E=-1.953962D-01 + MO Center= -1.2D-16, -6.9D-16, 8.9D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.655468 1 As py 12 -0.474068 1 As px + 10 -0.261426 1 As py 16 -0.260632 1 As py + 9 0.189077 1 As px 15 0.188502 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.824594D-01 + MO Center= -3.1D-13, 6.7D-15, 7.6D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.067657 1 As s 4 -1.756463 1 As s + 24 -0.565205 1 As dxx 27 -0.565205 1 As dyy + 29 -0.565205 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.835312D-01 + MO Center= 4.2D-14, -1.2D-13, -7.5D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.260918 1 As pz 14 1.123606 1 As pz + 11 -0.311643 1 As pz 16 0.199992 1 As py + 13 0.178213 1 As py + + Vector 21 Occ=0.000000D+00 E= 1.835312D-01 + MO Center= 2.6D-13, 1.2D-13, -4.4D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.163576 1 As px 12 1.036865 1 As px + 16 0.529702 1 As py 13 0.472019 1 As py + 9 -0.287584 1 As px + + Vector 22 Occ=0.000000D+00 E= 1.835312D-01 + MO Center= 3.2D-15, -6.8D-15, 1.1D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.146419 1 As py 13 1.021576 1 As py + 15 -0.525358 1 As px 12 -0.468147 1 As px + 10 -0.283344 1 As py 17 -0.211141 1 As pz + 14 -0.188148 1 As pz + + Vector 23 Occ=0.000000D+00 E= 3.589190D-01 + MO Center= 6.2D-16, -2.7D-16, -4.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.792412 1 As dxx 26 -0.711022 1 As dxz + 29 -0.654100 1 As dzz 25 -0.581996 1 As dxy + 28 -0.363471 1 As dyz 18 -0.198878 1 As dxx + 20 0.178451 1 As dxz 23 0.164165 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 3.589190D-01 + MO Center= 2.7D-16, 1.2D-16, -8.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.812121 1 As dxy 29 -0.761909 1 As dzz + 27 0.752919 1 As dyy 26 0.381303 1 As dxz + 19 -0.203825 1 As dxy 23 0.191223 1 As dzz + 21 -0.188967 1 As dyy 28 0.162148 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 3.589190D-01 + MO Center= 7.0D-16, 2.5D-16, -4.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.405487 1 As dxy 26 -0.661914 1 As dxz + 28 -0.590186 1 As dyz 19 -0.352747 1 As dxy + 27 -0.348455 1 As dyy 29 0.178289 1 As dzz + 24 0.170166 1 As dxx 20 0.166126 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 3.589190D-01 + MO Center= 9.4D-17, 3.5D-16, -2.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.440603 1 As dyz 24 0.473824 1 As dxx + 27 -0.449088 1 As dyy 25 0.381144 1 As dxy + 22 -0.361561 1 As dyz 26 0.227946 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 3.589190D-01 + MO Center= 2.4D-16, -1.0D-16, -5.1D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.408949 1 As dxz 28 -0.737639 1 As dyz + 24 0.400741 1 As dxx 27 -0.364607 1 As dyy + 20 -0.353616 1 As dxz 22 0.185132 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.165717D+00 + MO Center= -1.5D-17, 1.1D-16, -4.1D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.470905 1 As s 24 -1.825088 1 As dxx + 27 -1.825088 1 As dyy 29 -1.825088 1 As dzz + 4 0.755033 1 As s 3 -0.635792 1 As s + 2 0.179646 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.761247D+01 + MO Center= -1.1D-17, 2.3D-17, -1.3D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.856195 1 As py 6 -0.502198 1 As px + + Vector 6 Occ=1.000000D+00 E=-6.768999D+00 + MO Center= -6.6D-17, 1.7D-16, 1.1D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.133063 1 As s 2 -0.487826 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.858640D+00 + MO Center= -6.5D-17, 4.1D-17, -4.3D-18, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.045691 1 As pz 8 0.418007 1 As pz + 10 -0.276835 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.858640D+00 + MO Center= -3.1D-17, -1.7D-16, -6.4D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.022423 1 As py 7 0.408706 1 As py + 11 0.284429 1 As pz 9 0.219442 1 As px + + Vector 9 Occ=1.000000D+00 E=-4.858640D+00 + MO Center= 1.8D-16, -3.7D-17, 1.5D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.059223 1 As px 6 0.423417 1 As px + 10 -0.228948 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.499742D+00 + MO Center= 6.9D-18, 4.0D-17, 7.6D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.933923 1 As dxx 21 -0.743943 1 As dyy + 23 -0.189979 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.499742D+00 + MO Center= -2.6D-17, 1.0D-16, -7.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.894713 1 As dzz 22 0.631919 1 As dyz + 21 -0.574754 1 As dyy 18 -0.319960 1 As dxx + 20 -0.287432 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.499742D+00 + MO Center= 4.0D-17, -9.1D-17, -2.7D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.440979 1 As dyz 20 -0.560797 1 As dxz + 23 -0.377853 1 As dzz 21 0.314040 1 As dyy + 19 -0.259076 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.499742D+00 + MO Center= 5.2D-17, 6.9D-17, -1.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.190765 1 As dxz 19 1.051866 1 As dxy + 22 0.647043 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.499742D+00 + MO Center= -8.7D-17, 1.4D-16, -8.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.327726 1 As dxy 20 -1.063065 1 As dxz + 22 -0.211959 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-4.029978D-01 + MO Center= -9.5D-16, -5.4D-17, 1.7D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.634365 1 As s 5 0.549685 1 As s + 3 -0.445440 1 As s + + Vector 16 Occ=0.000000D+00 E=-7.900894D-02 + MO Center= 3.3D-17, 1.8D-15, -1.1D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.683789 1 As pz 17 -0.418538 1 As pz + 11 -0.283491 1 As pz + + Vector 17 Occ=0.000000D+00 E=-7.900894D-02 + MO Center= -2.3D-15, -1.4D-16, -1.8D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.621103 1 As py 16 -0.380169 1 As py + 12 -0.293488 1 As px 10 -0.257502 1 As py + 15 0.179640 1 As px 14 -0.164233 1 As pz + + Vector 18 Occ=0.000000D+00 E=-7.900894D-02 + MO Center= 7.9D-16, 2.2D-16, 5.9D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.628938 1 As px 15 -0.384965 1 As px + 13 0.314604 1 As py 9 -0.260751 1 As px + 16 -0.192565 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.340015D-01 + MO Center= 4.5D-15, 1.3D-15, 9.8D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.244146 1 As pz 14 1.204400 1 As pz + 11 -0.341846 1 As pz + + Vector 20 Occ=0.000000D+00 E= 2.340015D-01 + MO Center= -2.0D-13, -4.0D-14, 9.8D-15, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.220649 1 As px 12 1.181655 1 As px + 9 -0.335390 1 As px 16 0.240706 1 As py + 13 0.233017 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.340015D-01 + MO Center= 4.3D-14, -2.2D-13, 9.0D-16, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.221983 1 As py 13 1.182945 1 As py + 10 -0.335756 1 As py 15 -0.241214 1 As px + 12 -0.233508 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.378411D-01 + MO Center= 1.5D-13, 2.5D-13, -1.1D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.175317 1 As s 4 -1.726647 1 As s + 24 -0.625196 1 As dxx 27 -0.625196 1 As dyy + 29 -0.625196 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 5.037685D-01 + MO Center= 1.4D-15, -1.2D-15, 2.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.325521 1 As dyz 25 0.765904 1 As dxy + 27 0.473657 1 As dyy 24 -0.400814 1 As dxx + 22 -0.321325 1 As dyz 19 -0.185666 1 As dxy + + Vector 24 Occ=0.000000D+00 E= 5.037685D-01 + MO Center= 5.1D-16, -5.6D-17, -3.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.475799 1 As dxz 25 -0.534090 1 As dxy + 27 0.443371 1 As dyy 20 -0.357754 1 As dxz + 24 -0.265256 1 As dxx 28 -0.260550 1 As dyz + 29 -0.178115 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 5.037685D-01 + MO Center= 1.8D-17, -1.5D-17, 8.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.894948 1 As dzz 24 0.833343 1 As dxx + 25 0.230468 1 As dxy 28 0.220149 1 As dyz + 23 0.216948 1 As dzz 18 -0.202014 1 As dxx + 26 0.168798 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 5.037685D-01 + MO Center= 3.2D-16, -9.6D-16, -2.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.982881 1 As dxy 26 0.937081 1 As dxz + 27 -0.647417 1 As dyy 29 0.402997 1 As dzz + 24 0.244420 1 As dxx 19 -0.238264 1 As dxy + 20 -0.227161 1 As dxz 21 0.156943 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 5.037685D-01 + MO Center= 1.0D-15, 7.8D-16, -8.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -1.119559 1 As dyz 25 1.112393 1 As dxy + 27 0.446030 1 As dyy 22 0.271396 1 As dyz + 19 -0.269659 1 As dxy 24 -0.240005 1 As dxx + 29 -0.206024 1 As dzz 26 -0.199089 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.248222D+00 + MO Center= 5.7D-17, 3.1D-16, 2.1D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.361344 1 As s 24 -1.807201 1 As dxx + 27 -1.807201 1 As dyy 29 -1.807201 1 As dzz + 4 0.791890 1 As s 3 -0.616209 1 As s + 2 0.180143 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 9 8 10 + overlap 1.000 1.000 0.674 0.729 0.773 1.000 0.932 0.916 0.938 0.993 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 12 11 14 15 16 18 17 22 19 + overlap 0.843 0.863 0.863 0.760 1.000 0.965 0.981 0.957 1.000 0.981 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 21 25 25 24 27 26 28 29 + overlap 0.969 0.956 0.684 0.562 0.651 0.592 0.644 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7513 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.83E-4 2.84E-4 2.84E-4 4.74E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.52E-2 6.70E-2 6.73E-2 6.73E-2 6.73E-2 6.73E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.66 0.66 0.66 0.67 0.67 0.67 0.11 0.0 0.0 0.0 +dft:xcrho 48 63 78 0.24 0.26 0.27 0.25 0.26 0.27 3.40E-3 0.0 0.0 0.0 +dft:tabcd 48 63 78 0.16 0.16 0.17 0.16 0.16 0.17 2.17E-3 0.0 0.0 0.0 +dft:ebf 48 63 78 4.30E-2 4.37E-2 4.50E-2 4.46E-2 4.61E-2 4.83E-2 6.19E-4 0.0 0.0 0.0 +dft:excf 48 63 78 1.20E-2 1.47E-2 1.70E-2 1.50E-2 1.59E-2 1.68E-2 2.16E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 7.50E-4 1.00E-3 1.77E-3 1.77E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.53E-5 4.74E-5 5.03E-5 8.38E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.46E-3 1.46E-3 1.47E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.75E-3 5.00E-3 4.83E-3 4.83E-3 4.83E-3 8.05E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.66 0.66 0.66 0.67 0.67 0.67 0.11 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.75E-3 3.00E-3 3.68E-3 3.77E-3 3.81E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 1.10E-2 1.30E-2 1.29E-2 1.29E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.74 0.75 0.76 0.76 0.76 0.76 0.76 0.0 0.0 0.0 +dft:total 1 1 1 0.76 0.76 0.77 0.78 0.78 0.78 0.78 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 1.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + TPSS metaGGA Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 15.4 + Time prior to 1st pass: 15.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2233.7276091215 -2.23D+03 1.65D-02 5.29D-02 15.5 + 7.41D-03 4.07D-02 + d= 0,ls=0.0,diis 2 -2233.7448173132 -1.72D-02 5.66D-03 2.11D-03 15.6 + 3.97D-03 1.04D-03 + d= 0,ls=0.0,diis 3 -2233.7463285887 -1.51D-03 1.58D-03 5.28D-04 15.7 + 9.15D-04 3.32D-04 + d= 0,ls=0.0,diis 4 -2233.7466319744 -3.03D-04 5.60D-05 2.88D-06 15.8 + 3.88D-05 2.46D-06 + d= 0,ls=0.0,diis 5 -2233.7466327004 -7.26D-07 1.90D-06 9.19D-10 15.9 + 3.31D-06 5.13D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2233.746632700363 + One electron energy = -3110.221478737411 + Coulomb energy = 957.672526208928 + Exchange-Corr. energy = -81.197680171880 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000012232 + + Total iterative time = 0.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.770335D+01 + MO Center= -2.8D-18, -6.1D-19, -4.2D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.793663 1 As pz 7 -0.592783 1 As py + + Vector 6 Occ=1.000000D+00 E=-6.816077D+00 + MO Center= -3.6D-16, 3.2D-17, 5.7D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.134655 1 As s 2 -0.487237 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.891885D+00 + MO Center= 5.1D-16, 1.6D-16, -1.7D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.818571 1 As px 10 0.518374 1 As py + 11 -0.484058 1 As pz 6 0.327083 1 As px + 7 0.207131 1 As py 8 -0.193419 1 As pz + + Vector 8 Occ=1.000000D+00 E=-4.891885D+00 + MO Center= -1.0D-16, 2.2D-17, -3.0D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.930756 1 As pz 10 0.503008 1 As py + 8 0.371909 1 As pz 9 0.231860 1 As px + 7 0.200991 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.891885D+00 + MO Center= 3.1D-16, 9.2D-17, -3.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.807065 1 As py 9 -0.670272 1 As px + 7 0.322485 1 As py 11 -0.269191 1 As pz + 6 -0.267826 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.517563D+00 + MO Center= -1.3D-16, -5.1D-17, -4.1D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.939261 1 As dxx 21 -0.733682 1 As dyy + 23 -0.205579 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.517563D+00 + MO Center= 1.8D-17, -1.2D-16, 7.9D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.608448 1 As dyz 20 -0.310510 1 As dxz + 23 0.262072 1 As dzz 19 -0.210307 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.517563D+00 + MO Center= 1.9D-18, -6.7D-17, -6.4D-18, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.867267 1 As dzz 21 -0.595812 1 As dyy + 20 0.506657 1 As dxz 19 -0.410910 1 As dxy + 22 -0.383231 1 As dyz 18 -0.271455 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-1.517563D+00 + MO Center= 3.9D-17, -9.4D-17, -2.4D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.625810 1 As dxy 20 0.355610 1 As dxz + 23 0.203245 1 As dzz 22 0.180964 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.517563D+00 + MO Center= 9.0D-17, -1.2D-16, 5.1D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.566475 1 As dxz 22 0.400321 1 As dyz + 19 -0.277403 1 As dxy 23 -0.271332 1 As dzz + 21 0.210097 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-5.292420D-01 + MO Center= -9.4D-16, -2.8D-16, 9.8D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.631544 1 As s 5 0.442325 1 As s + 3 -0.416053 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.012785D-01 + MO Center= -1.2D-15, 2.2D-15, -1.3D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.735520 1 As py 14 -0.302661 1 As pz + 16 -0.295413 1 As py 10 -0.293793 1 As py + + Vector 17 Occ=1.000000D+00 E=-2.012785D-01 + MO Center= 8.8D-16, -2.9D-15, -6.8D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.743740 1 As pz 17 -0.298715 1 As pz + 11 -0.297077 1 As pz 13 0.280156 1 As py + + Vector 18 Occ=1.000000D+00 E=-2.012785D-01 + MO Center= 1.7D-15, -5.6D-17, -2.8D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.782986 1 As px 15 -0.314477 1 As px + 9 -0.312753 1 As px 13 0.178004 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.724690D-01 + MO Center= -1.2D-13, 8.8D-14, 2.4D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.095475 1 As s 4 -1.748032 1 As s + 24 -0.579758 1 As dxx 27 -0.579758 1 As dyy + 29 -0.579758 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.748707D-01 + MO Center= 9.0D-14, 3.9D-15, 8.5D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.270840 1 As px 12 1.134484 1 As px + 9 -0.314945 1 As px + + Vector 21 Occ=0.000000D+00 E= 1.748707D-01 + MO Center= 2.2D-14, 1.5D-14, -2.4D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.270019 1 As pz 14 1.133751 1 As pz + 11 -0.314741 1 As pz + + Vector 22 Occ=0.000000D+00 E= 1.748707D-01 + MO Center= 5.3D-15, -1.1D-13, -5.9D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.274260 1 As py 13 1.137537 1 As py + 10 -0.315792 1 As py + + Vector 23 Occ=0.000000D+00 E= 3.625834D-01 + MO Center= -2.3D-16, 5.5D-16, -1.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.970303 1 As dxx 27 -0.733175 1 As dyy + 18 -0.244656 1 As dxx 29 -0.237128 1 As dzz + 25 -0.227972 1 As dxy 21 0.184866 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 3.625834D-01 + MO Center= 2.2D-16, 8.5D-21, -5.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.992103 1 As dzz 27 -0.696403 1 As dyy + 24 -0.295700 1 As dxx 23 -0.250153 1 As dzz + 21 0.175594 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 3.625834D-01 + MO Center= 2.6D-16, -2.5D-16, 2.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.255051 1 As dxz 28 -0.905226 1 As dyz + 25 -0.846445 1 As dxy 20 -0.316453 1 As dxz + 22 0.228247 1 As dyz 19 0.213426 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 3.625834D-01 + MO Center= 1.2D-15, 1.1D-16, 1.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.480096 1 As dxy 26 0.932627 1 As dxz + 19 -0.373197 1 As dxy 20 -0.235156 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 3.625834D-01 + MO Center= -7.2D-17, 1.6D-16, 1.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.512349 1 As dyz 26 0.822853 1 As dxz + 25 -0.399296 1 As dxy 22 -0.381330 1 As dyz + 20 -0.207477 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.160107D+00 + MO Center= -1.1D-16, -1.1D-16, -3.7D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.448356 1 As s 24 -1.822509 1 As dxx + 27 -1.822509 1 As dyy 29 -1.822509 1 As dzz + 4 0.770329 1 As s 3 -0.623192 1 As s + 2 0.180982 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.769989D+01 + MO Center= 6.6D-18, 2.1D-18, 1.4D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.870774 1 As py 8 0.411275 1 As pz + 6 -0.242478 1 As px + + Vector 6 Occ=1.000000D+00 E=-6.810401D+00 + MO Center= -9.2D-17, 1.7D-16, -4.6D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.134045 1 As s 2 -0.487457 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.885340D+00 + MO Center= -8.9D-17, 6.0D-17, -3.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.061694 1 As pz 8 0.424167 1 As pz + 10 0.213805 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.885340D+00 + MO Center= 1.7D-16, -3.5D-17, -1.1D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.062619 1 As px 6 0.424537 1 As px + 10 -0.213289 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.885340D+00 + MO Center= -7.3D-18, -2.3D-16, -2.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.040889 1 As py 7 0.415855 1 As py + 11 -0.217850 1 As pz 9 0.209156 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.506404D+00 + MO Center= 5.3D-17, 6.1D-17, -2.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.957071 1 As dxx 21 -0.698679 1 As dyy + 23 -0.258392 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.506404D+00 + MO Center= 2.7D-17, 6.3D-17, 2.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.873378 1 As dzz 22 -0.691178 1 As dyz + 21 -0.634222 1 As dyy 18 -0.239156 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-1.506404D+00 + MO Center= 2.5D-17, -9.5D-17, -8.5D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.512321 1 As dyz 23 0.371599 1 As dzz + 19 0.359053 1 As dxy 21 -0.287150 1 As dyy + 20 -0.277323 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.506404D+00 + MO Center= 6.5D-17, 1.5D-18, -4.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.681229 1 As dxz 22 0.276435 1 As dyz + 19 0.197351 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.506404D+00 + MO Center= 1.3D-16, -5.1D-17, -3.7D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.665354 1 As dxy 22 -0.323988 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-4.089794D-01 + MO Center= -4.6D-16, 3.5D-17, 7.7D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.649414 1 As s 5 0.527625 1 As s + 3 -0.442933 1 As s + + Vector 16 Occ=0.000000D+00 E=-8.383664D-02 + MO Center= -8.0D-15, -1.7D-15, -2.3D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.648783 1 As py 16 -0.371705 1 As py + 12 -0.312329 1 As px 10 -0.266728 1 As py + 15 0.178941 1 As px + + Vector 17 Occ=0.000000D+00 E=-8.383664D-02 + MO Center= 1.4D-17, 1.7D-15, -3.7D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.668220 1 As pz 17 -0.382841 1 As pz + 11 -0.274719 1 As pz 12 -0.271091 1 As px + 15 0.155315 1 As px + + Vector 18 Occ=0.000000D+00 E=-8.383664D-02 + MO Center= 3.0D-15, -7.3D-16, 1.6D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.593597 1 As px 15 -0.340087 1 As px + 13 0.314784 1 As py 14 0.268236 1 As pz + 9 -0.244040 1 As px 16 -0.180348 1 As py + 17 -0.153679 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.307395D-01 + MO Center= -7.5D-14, -1.0D-14, 2.7D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.167127 1 As px 12 1.114862 1 As px + 17 -0.424621 1 As pz 14 -0.405606 1 As pz + 9 -0.315081 1 As px 16 0.155124 1 As py + + Vector 20 Occ=0.000000D+00 E= 2.307395D-01 + MO Center= 4.9D-15, -4.3D-15, 1.2D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.093362 1 As pz 14 1.044399 1 As pz + 15 0.452059 1 As px 12 0.431815 1 As px + 16 -0.408358 1 As py 13 -0.390071 1 As py + 11 -0.295167 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.307395D-01 + MO Center= 6.9D-17, 4.0D-14, 1.5D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.172917 1 As py 13 1.120392 1 As py + 17 0.436818 1 As pz 14 0.417257 1 As pz + 10 -0.316644 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.324806D-01 + MO Center= 6.9D-14, -2.7D-14, -5.3D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.143237 1 As s 4 -1.733086 1 As s + 24 -0.605460 1 As dxx 27 -0.605460 1 As dyy + 29 -0.605460 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.861265D-01 + MO Center= -1.1D-15, 5.0D-15, 2.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.972223 1 As dxz 24 0.718526 1 As dxx + 25 0.620126 1 As dxy 27 -0.590491 1 As dyy + 20 -0.236118 1 As dxz 28 -0.189368 1 As dyz + 18 -0.174504 1 As dxx 19 -0.150606 1 As dxy + + Vector 24 Occ=0.000000D+00 E= 4.861265D-01 + MO Center= -2.4D-16, -1.1D-15, -1.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.959085 1 As dyz 29 0.742737 1 As dzz + 27 -0.601026 1 As dyy 25 -0.546221 1 As dxy + 22 -0.232927 1 As dyz 26 0.210224 1 As dxz + 23 -0.180384 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 4.861265D-01 + MO Center= -9.9D-17, -1.1D-15, 6.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.289096 1 As dyz 26 -0.717654 1 As dxz + 25 0.488223 1 As dxy 29 -0.441410 1 As dzz + 24 0.400048 1 As dxx 22 -0.313075 1 As dyz + 20 0.174292 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 4.861265D-01 + MO Center= 7.1D-15, -2.2D-15, 1.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.482999 1 As dxy 29 0.484992 1 As dzz + 24 -0.462724 1 As dxx 19 -0.360167 1 As dxy + 26 -0.167975 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 4.861265D-01 + MO Center= 6.2D-16, 7.0D-16, -1.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.263205 1 As dxz 28 0.713922 1 As dyz + 27 0.575032 1 As dyy 24 -0.363684 1 As dxx + 20 -0.306787 1 As dxz 29 -0.211348 1 As dzz + 22 -0.173386 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.223326D+00 + MO Center= -1.7D-16, 2.8D-17, -4.7D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.394535 1 As s 24 -1.814589 1 As dxx + 27 -1.814589 1 As dyy 29 -1.814589 1 As dzz + 4 0.776378 1 As s 3 -0.609769 1 As s + 2 0.178988 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 7 8 10 + overlap 1.000 1.000 0.769 0.789 0.978 1.000 0.695 0.942 0.754 0.994 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 11 14 13 15 16 17 18 22 19 + overlap 0.931 0.918 0.856 0.920 1.000 0.924 0.886 0.927 1.000 0.898 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 21 23 24 25 23 27 28 29 + overlap 0.853 0.952 0.692 0.763 0.808 0.679 0.657 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7512 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.35E-4 2.37E-4 2.38E-4 4.76E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.60E-2 6.80E-2 6.82E-2 6.82E-2 6.83E-2 6.83E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.54 0.55 0.56 0.56 0.56 0.56 0.11 0.0 0.0 0.0 +dft:xcrho 35 52 70 0.20 0.21 0.22 0.21 0.21 0.22 3.09E-3 0.0 0.0 0.0 +dft:tabcd 35 52 70 0.13 0.14 0.14 0.13 0.14 0.14 2.04E-3 0.0 0.0 0.0 +dft:ebf 35 52 70 3.80E-2 3.95E-2 4.10E-2 3.80E-2 3.83E-2 3.91E-2 5.58E-4 0.0 0.0 0.0 +dft:excf 35 52 70 1.60E-2 1.77E-2 1.90E-2 1.95E-2 2.03E-2 2.10E-2 3.01E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 1.51E-3 1.51E-3 1.52E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.89E-5 4.09E-5 4.32E-5 8.63E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 1.21E-3 1.22E-3 1.22E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 4.01E-3 4.01E-3 4.01E-3 8.03E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.54 0.56 0.56 0.56 0.56 0.56 0.11 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.25E-3 3.00E-3 3.07E-3 3.15E-3 3.18E-3 4.19E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 1.02E-2 1.20E-2 1.26E-2 1.27E-2 1.27E-2 1.27E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.63 0.64 0.65 0.66 0.66 0.66 0.66 0.0 0.0 0.0 +dft:total 1 1 1 0.64 0.66 0.66 0.67 0.67 0.67 0.67 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.67D-04s + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F T T F 0.000000 1.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M05 metaGGA Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 16.0 + Time prior to 1st pass: 16.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2233.5154791412 -2.23D+03 1.50D-02 4.03D-02 16.1 + 9.70D-03 4.41D-02 + d= 0,ls=0.0,diis 2 -2233.5314403260 -1.60D-02 5.68D-03 3.17D-03 16.2 + 4.24D-03 1.17D-03 + d= 0,ls=0.0,diis 3 -2233.5328765848 -1.44D-03 1.78D-03 5.01D-04 16.4 + 1.52D-03 3.46D-04 + d= 0,ls=0.0,diis 4 -2233.5332015779 -3.25D-04 2.69D-04 2.39D-05 16.5 + 2.49D-04 1.90D-05 + d= 0,ls=0.0,diis 5 -2233.5332120122 -1.04D-05 7.37D-06 1.42D-08 16.6 + 4.04D-05 9.69D-08 + d= 0,ls=0.0,diis 6 -2233.5332120403 -2.81D-08 1.91D-06 1.00D-09 16.7 + 6.51D-06 2.09D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2233.533212040328 + One electron energy = -3109.888495988014 + Coulomb energy = 957.329676424262 + Exchange-Corr. energy = -80.974392476575 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000013625 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.752462D+01 + MO Center= -7.5D-19, 2.0D-17, -7.1D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.936108 1 As py 6 -0.235136 1 As px + 8 -0.234964 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.753070D+00 + MO Center= 1.0D-16, -5.0D-17, 4.3D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.130136 1 As s 2 -0.487620 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.835933D+00 + MO Center= 1.0D-16, 3.9D-17, -1.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.834659 1 As pz 9 -0.638335 1 As px + 8 0.332943 1 As pz 10 0.266545 1 As py + 6 -0.254630 1 As px + + Vector 8 Occ=1.000000D+00 E=-4.835933D+00 + MO Center= -1.6D-17, -2.8D-17, -3.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.983664 1 As py 9 0.454383 1 As px + 7 0.392381 1 As py 6 0.181252 1 As px + + Vector 9 Occ=1.000000D+00 E=-4.835933D+00 + MO Center= -2.2D-16, -1.3D-16, -6.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.749158 1 As px 11 0.690944 1 As pz + 10 -0.369501 1 As py 6 0.298837 1 As px + 8 0.275616 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.496420D+00 + MO Center= 1.2D-16, 5.9D-19, -3.8D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.963852 1 As dxx 21 -0.670209 1 As dyy + 23 -0.293642 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.496420D+00 + MO Center= -2.1D-17, 8.7D-17, 5.2D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.647038 1 As dyz 20 -0.391864 1 As dxz + 19 -0.192009 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.496420D+00 + MO Center= 8.4D-17, -6.3D-17, 3.1D-16, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.590581 1 As dxz 19 -0.550836 1 As dxy + 22 0.314723 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.496420D+00 + MO Center= 2.0D-17, 4.2D-17, -1.1D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.930853 1 As dzz 21 -0.713174 1 As dyy + 19 -0.261976 1 As dxy 18 -0.217679 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-1.496420D+00 + MO Center= 3.4D-17, 2.7D-17, 1.6D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.590485 1 As dxy 20 0.489192 1 As dxz + 22 0.328701 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-5.046114D-01 + MO Center= 3.8D-16, -2.6D-15, -3.7D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.614506 1 As s 5 0.409041 1 As s + 3 -0.394329 1 As s + + Vector 16 Occ=1.000000D+00 E=-1.917170D-01 + MO Center= -8.3D-17, 1.4D-16, -3.6D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.569995 1 As py 14 0.544916 1 As pz + 16 -0.246498 1 As py 17 -0.235652 1 As pz + 10 -0.227742 1 As py 11 -0.217721 1 As pz + + Vector 17 Occ=1.000000D+00 E=-1.917170D-01 + MO Center= 9.4D-16, -7.4D-16, -1.0D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.516360 1 As px 14 -0.459277 1 As pz + 13 0.384559 1 As py 15 -0.223303 1 As px + 9 -0.206312 1 As px 17 0.198617 1 As pz + 11 0.183504 1 As pz 16 -0.166305 1 As py + 10 -0.153651 1 As py + + Vector 18 Occ=1.000000D+00 E=-1.917170D-01 + MO Center= -1.5D-15, -1.2D-16, -3.0D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.595987 1 As px 13 -0.390728 1 As py + 14 0.342900 1 As pz 15 -0.257738 1 As px + 9 -0.238127 1 As px 16 0.168973 1 As py + 10 0.156116 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.636357D-01 + MO Center= -1.1D-14, -2.1D-15, 1.1D-15, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.239403 1 As px 12 1.121399 1 As px + 9 -0.311314 1 As px 16 0.258598 1 As py + 13 0.233976 1 As py + + Vector 20 Occ=0.000000D+00 E= 1.636357D-01 + MO Center= 6.6D-16, -1.7D-14, -2.6D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.064713 1 As pz 14 0.963342 1 As pz + 16 0.697798 1 As py 13 0.631360 1 As py + 11 -0.267435 1 As pz 10 -0.175273 1 As py + + Vector 21 Occ=0.000000D+00 E= 1.636357D-01 + MO Center= 2.0D-14, -7.2D-14, 4.8D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.033242 1 As py 13 0.934866 1 As py + 17 -0.685112 1 As pz 14 -0.619882 1 As pz + 15 -0.290545 1 As px 12 -0.262882 1 As px + 10 -0.259530 1 As py 11 0.172087 1 As pz + + Vector 22 Occ=0.000000D+00 E= 1.715253D-01 + MO Center= -9.9D-15, 9.1D-14, -2.2D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.156167 1 As s 4 -1.739910 1 As s + 24 -0.612781 1 As dxx 27 -0.612781 1 As dyy + 29 -0.612781 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 3.399595D-01 + MO Center= 1.6D-18, 9.8D-16, 2.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.697136 1 As dyz 22 -0.422785 1 As dyz + 27 -0.285394 1 As dyy 24 0.151758 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.399595D-01 + MO Center= -2.0D-16, -2.6D-16, 5.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.073139 1 As dxz 27 0.697803 1 As dyy + 29 -0.657616 1 As dzz 28 0.362482 1 As dyz + 20 -0.267337 1 As dxz 21 -0.173834 1 As dyy + 23 0.163823 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 3.399595D-01 + MO Center= -6.8D-16, 6.4D-16, -5.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.361788 1 As dxz 27 -0.620135 1 As dyy + 29 0.352507 1 As dzz 20 -0.339244 1 As dxz + 28 -0.286220 1 As dyz 24 0.267628 1 As dxx + 25 -0.171501 1 As dxy 21 0.154486 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 3.399595D-01 + MO Center= 1.2D-16, 4.0D-16, 4.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.967421 1 As dxx 29 -0.670543 1 As dzz + 26 -0.312240 1 As dxz 27 -0.296878 1 As dyy + 18 -0.241001 1 As dxx 25 0.225168 1 As dxy + 28 -0.176564 1 As dyz 23 0.167044 1 As dzz + + Vector 27 Occ=0.000000D+00 E= 3.399595D-01 + MO Center= 1.1D-15, 5.1D-16, 8.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.744690 1 As dxy 19 -0.434632 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.117338D+00 + MO Center= -3.3D-17, 3.1D-17, -1.4D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.393068 1 As s 24 -1.808881 1 As dxx + 27 -1.808881 1 As dyy 29 -1.808881 1 As dzz + 4 0.808411 1 As s 3 -0.636390 1 As s + 2 0.183338 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.751980D+01 + MO Center= 3.9D-17, -6.1D-17, -6.2D-19, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.697898 1 As py 6 0.692811 1 As px + + Vector 6 Occ=1.000000D+00 E=-6.749240D+00 + MO Center= 5.9D-17, -2.2D-16, 3.5D-18, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.130492 1 As s 2 -0.487245 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.830890D+00 + MO Center= 2.1D-17, -4.1D-17, 1.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.969230 1 As pz 9 0.462640 1 As px + 8 0.386662 1 As pz 6 0.184564 1 As px + + Vector 8 Occ=1.000000D+00 E=-4.830890D+00 + MO Center= 4.2D-17, 5.9D-17, -1.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.005203 1 As py 7 0.401013 1 As py + 9 0.286556 1 As px 11 -0.285324 1 As pz + + Vector 9 Occ=1.000000D+00 E=-4.830890D+00 + MO Center= -1.7D-16, 3.7D-17, 7.1D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.936913 1 As px 11 -0.391332 1 As pz + 10 -0.378167 1 As py 6 0.373769 1 As px + 8 -0.156117 1 As pz 7 -0.150865 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.490174D+00 + MO Center= 6.8D-17, 3.3D-17, 4.0D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.969107 1 As dxx 21 -0.639336 1 As dyy + 23 -0.329771 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.490174D+00 + MO Center= -3.5D-17, 5.3D-18, -4.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.679819 1 As dxz 22 -0.200546 1 As dyz + 23 -0.161507 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-1.490174D+00 + MO Center= -9.5D-18, 6.7D-17, 9.7D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.886283 1 As dzz 21 -0.720186 1 As dyy + 22 0.437761 1 As dyz 20 0.294121 1 As dxz + 18 -0.166097 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-1.490174D+00 + MO Center= -1.1D-17, -6.8D-17, 8.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.636397 1 As dyz 23 -0.245624 1 As dzz + 21 0.217206 1 As dyy 19 -0.175759 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.490174D+00 + MO Center= 2.1D-16, -4.8D-18, 2.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.703472 1 As dxy 22 0.170509 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-4.472377D-01 + MO Center= 9.1D-16, -5.4D-16, -1.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.704006 1 As s 5 0.495998 1 As s + 3 -0.428647 1 As s 2 0.153119 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.166172D-01 + MO Center= -3.0D-16, 1.6D-16, 4.1D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.485087 1 As px 14 0.436862 1 As pz + 13 -0.353415 1 As py 15 -0.257846 1 As px + 17 -0.232213 1 As pz 9 -0.198250 1 As px + 16 0.187857 1 As py 11 -0.178541 1 As pz + + Vector 17 Occ=0.000000D+00 E=-1.166172D-01 + MO Center= 1.3D-15, -2.2D-16, 1.4D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.605432 1 As py 14 0.425646 1 As pz + 16 -0.321816 1 As py 10 -0.247434 1 As py + 17 -0.226251 1 As pz 11 -0.173957 1 As pz + + Vector 18 Occ=0.000000D+00 E=-1.166172D-01 + MO Center= 1.1D-15, -2.6D-15, -6.6D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.558940 1 As px 14 -0.423127 1 As pz + 15 -0.297103 1 As px 13 0.244150 1 As py + 9 -0.228433 1 As px 17 0.224912 1 As pz + 11 0.172928 1 As pz + + Vector 19 Occ=0.000000D+00 E= 1.644552D-01 + MO Center= 1.6D-14, -3.1D-14, 2.0D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.190194 1 As s 4 -1.716228 1 As s + 24 -0.624145 1 As dxx 27 -0.624145 1 As dyy + 29 -0.624145 1 As dzz 3 -0.152529 1 As s + + Vector 20 Occ=0.000000D+00 E= 1.901630D-01 + MO Center= -7.2D-16, -7.4D-16, -1.9D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.256163 1 As pz 14 1.182182 1 As pz + 11 -0.333147 1 As pz + + Vector 21 Occ=0.000000D+00 E= 1.901630D-01 + MO Center= -2.0D-14, 3.0D-14, -2.2D-16, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.041109 1 As py 13 0.979793 1 As py + 15 -0.706175 1 As px 12 -0.664585 1 As px + 10 -0.276113 1 As py 9 0.187285 1 As px + + Vector 22 Occ=0.000000D+00 E= 1.901630D-01 + MO Center= 4.7D-15, 3.2D-15, -2.8D-16, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.039854 1 As px 12 0.978613 1 As px + 16 0.704781 1 As py 13 0.663273 1 As py + 9 -0.275780 1 As px 10 -0.186915 1 As py + + Vector 23 Occ=0.000000D+00 E= 4.482480D-01 + MO Center= -6.1D-16, 7.2D-16, -9.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.093860 1 As dyz 29 -0.764958 1 As dzz + 24 0.575911 1 As dxx 22 -0.270187 1 As dyz + 23 0.188947 1 As dzz 27 0.189047 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 4.482480D-01 + MO Center= -9.7D-17, 3.8D-16, -2.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.913925 1 As dyy 28 -0.611795 1 As dyz + 29 -0.483742 1 As dzz 26 -0.460933 1 As dxz + 24 -0.430183 1 As dxx 21 -0.225742 1 As dyy + 25 -0.178577 1 As dxy 22 0.151115 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 4.482480D-01 + MO Center= -4.0D-16, 3.1D-17, -1.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.243945 1 As dyz 24 -0.706801 1 As dxx + 29 0.444046 1 As dzz 22 -0.307258 1 As dyz + 27 0.262754 1 As dyy 18 0.174582 1 As dxx + 26 -0.166065 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 4.482480D-01 + MO Center= -1.6D-15, 1.1D-15, 1.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.342852 1 As dxy 26 1.036305 1 As dxz + 19 -0.331689 1 As dxy 27 0.283242 1 As dyy + 20 -0.255971 1 As dxz 24 -0.152189 1 As dxx + + Vector 27 Occ=0.000000D+00 E= 4.482480D-01 + MO Center= -7.5D-16, 6.5D-17, 7.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.338481 1 As dxz 25 -1.125871 1 As dxy + 20 -0.330609 1 As dxz 19 0.278094 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.199357D+00 + MO Center= 4.8D-17, -4.8D-16, -3.5D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.346470 1 As s 24 -1.802781 1 As dxx + 27 -1.802781 1 As dyy 29 -1.802781 1 As dzz + 4 0.779485 1 As s 3 -0.626584 1 As s + 2 0.175121 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 8 7 10 + overlap 1.000 1.000 0.980 0.849 0.861 1.000 0.873 0.945 0.820 0.998 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 11 12 14 15 17 18 16 22 20 + overlap 0.940 0.892 0.947 0.942 0.998 0.988 0.982 0.982 0.923 0.853 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 19 25 26 24 25 26 28 29 + overlap 0.802 1.000 0.597 0.570 0.680 0.742 0.790 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7536 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.82E-4 2.84E-4 2.84E-4 4.74E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.55E-2 6.80E-2 6.81E-2 6.81E-2 6.81E-2 6.81E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.66 0.66 0.66 0.67 0.67 0.67 0.11 0.0 0.0 0.0 +dft:xcrho 60 63 66 0.25 0.25 0.26 0.25 0.25 0.26 4.01E-3 0.0 0.0 0.0 +dft:tabcd 60 63 66 0.16 0.17 0.18 0.16 0.16 0.17 2.55E-3 0.0 0.0 0.0 +dft:ebf 60 63 66 4.10E-2 4.55E-2 5.20E-2 4.50E-2 4.61E-2 4.83E-2 7.31E-4 0.0 0.0 0.0 +dft:excf 60 63 66 1.00E-2 1.35E-2 1.60E-2 1.43E-2 1.50E-2 1.60E-2 2.43E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 1.76E-3 1.76E-3 1.76E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.46E-5 4.64E-5 4.98E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 4.00E-3 4.00E-3 4.00E-3 1.46E-3 1.47E-3 1.47E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.00E-3 5.00E-3 4.82E-3 4.82E-3 4.82E-3 8.04E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.66 0.66 0.66 0.67 0.67 0.67 0.11 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.00E-3 5.00E-3 3.72E-3 3.81E-3 3.85E-3 4.23E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 1.02E-2 1.30E-2 1.28E-2 1.29E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.75 0.75 0.75 0.76 0.76 0.76 0.76 0.0 0.0 0.0 +dft:total 1 1 1 0.76 0.76 0.77 0.78 0.78 0.78 0.78 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.41D-04s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F T T F 0.000000 1.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M05-2X metaGGA Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 16.8 + Time prior to 1st pass: 16.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2232.5465274828 -2.23D+03 1.78D-02 7.98D-01 16.9 9.61D-03 7.79D-01 - d= 0,ls=0.0,diis 2 -2232.5666374294 -2.01D-02 4.32D-03 1.45D-03 139.9 + d= 0,ls=0.0,diis 2 -2232.5666350216 -2.01D-02 4.32D-03 1.46D-03 17.0 5.66D-03 3.03D-03 - d= 0,ls=0.0,diis 3 -2232.5674477357 -8.10D-04 2.07D-03 3.12D-04 141.0 + d= 0,ls=0.0,diis 3 -2232.5674478010 -8.13D-04 2.07D-03 3.12D-04 17.1 2.69D-03 6.78D-04 - d= 0,ls=0.0,diis 4 -2232.5679044657 -4.57D-04 4.48D-04 6.06D-05 142.2 + d= 0,ls=0.0,diis 4 -2232.5679044683 -4.57D-04 4.48D-04 6.06D-05 17.2 3.75D-04 5.63D-05 - d= 0,ls=0.0,diis 5 -2232.5679395172 -3.51D-05 5.84D-06 4.41D-08 143.4 - 4.88D-05 3.35D-07 - d= 0,ls=0.0,diis 6 -2232.5679396018 -8.45D-08 4.43D-06 2.56D-09 144.5 - 2.04D-06 1.79D-09 + d= 0,ls=0.0,diis 5 -2232.5679395155 -3.50D-05 5.85D-06 4.42D-08 17.4 + 4.87D-05 3.35D-07 + d= 0,ls=0.0,diis 6 -2232.5679396000 -8.45D-08 4.41D-06 2.55D-09 17.5 + 2.04D-06 1.78D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2232.567939601757 - One electron energy = -3109.417758859218 - Coulomb energy = 956.826702696226 - Exchange-Corr. energy = -79.976883438765 + Total DFT energy = -2232.567939599994 + One electron energy = -3109.417755847115 + Coulomb energy = 956.826699550445 + Exchange-Corr. energy = -79.976883303325 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 33.000000012470 - Total iterative time = 7.0s - + Total iterative time = 0.7s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 5 Occ=1.000000D+00 E=-4.729854D+01 - MO Center= -2.7D-17, -2.1D-17, -1.2D-17, r^2= 1.1D-02 + MO Center= 1.6D-17, 2.2D-17, 5.4D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.819296 1 As px 7 0.537178 1 As py - 8 0.162355 1 As pz - + 8 0.890572 1 As pz 7 0.429797 1 As py + Vector 6 Occ=1.000000D+00 E=-6.299340D+00 - MO Center= -8.3D-16, 2.6D-16, -2.2D-15, r^2= 1.2D-01 + MO Center= 3.7D-16, -6.9D-17, -8.1D-16, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.074984 1 As s 2 -0.494123 1 As s - + Vector 7 Occ=1.000000D+00 E=-4.607338D+00 - MO Center= -2.8D-16, -8.0D-17, 1.4D-15, r^2= 1.3D-01 + MO Center= 2.6D-16, -3.3D-16, 1.2D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.080164 1 As pz 8 0.431634 1 As pz - + 11 0.967395 1 As pz 10 -0.441670 1 As py + 8 0.386571 1 As pz 9 0.200896 1 As px + 7 -0.176491 1 As py + Vector 8 Occ=1.000000D+00 E=-4.607338D+00 - MO Center= -3.1D-17, 2.6D-16, -7.2D-16, r^2= 1.3D-01 + MO Center= -3.4D-16, 2.5D-16, -2.9D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.920350 1 As py 9 0.565452 1 As px - 7 0.367772 1 As py 6 0.225955 1 As px - + 9 0.775519 1 As px 10 -0.612801 1 As py + 11 -0.440828 1 As pz 6 0.309898 1 As px + 7 -0.244875 1 As py 8 -0.176155 1 As pz + Vector 9 Occ=1.000000D+00 E=-4.607338D+00 - MO Center= 3.9D-16, -3.2D-16, -8.6D-16, r^2= 1.3D-01 + MO Center= 1.6D-16, -7.1D-17, -2.6D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.921944 1 As px 10 -0.566812 1 As py - 6 0.368409 1 As px 7 -0.226498 1 As py - + 10 0.775040 1 As py 9 0.727664 1 As px + 7 0.309706 1 As py 6 0.290775 1 As px + 11 0.202737 1 As pz + Vector 10 Occ=1.000000D+00 E=-1.448126D+00 - MO Center= 2.8D-17, 4.3D-17, 1.0D-18, r^2= 1.7D-01 + MO Center= 4.4D-17, -8.6D-18, 3.0D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.883228 1 As dyy 18 0.827526 1 As dxx - + 21 0.902907 1 As dyy 18 -0.798419 1 As dxx + Vector 11 Occ=1.000000D+00 E=-1.448126D+00 - MO Center= 1.8D-18, -2.7D-17, 4.4D-16, r^2= 1.7D-01 + MO Center= -5.0D-17, -5.6D-17, 1.5D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.986089 1 As dzz 18 -0.540877 1 As dxx - 21 -0.445212 1 As dyy - + 22 1.613928 1 As dyz 19 -0.427405 1 As dxy + 23 0.220023 1 As dzz + Vector 12 Occ=1.000000D+00 E=-1.448126D+00 - MO Center= 3.0D-17, 5.2D-17, -2.6D-17, r^2= 1.7D-01 + MO Center= -6.9D-18, -7.7D-17, 3.7D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.611552 1 As dyz 20 0.573260 1 As dxz - + 23 0.923592 1 As dzz 18 -0.555079 1 As dxx + 22 -0.464888 1 As dyz 21 -0.368514 1 As dyy + 19 -0.294120 1 As dxy 20 0.202508 1 As dxz + Vector 13 Occ=1.000000D+00 E=-1.448126D+00 - MO Center= 3.5D-17, 2.7D-18, 3.5D-16, r^2= 1.7D-01 + MO Center= -6.3D-17, 2.6D-17, 2.5D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.597250 1 As dxz 22 -0.572660 1 As dyz - 19 0.238531 1 As dxy - + 20 1.343083 1 As dxz 19 1.032422 1 As dxy + 22 0.242807 1 As dyz + Vector 14 Occ=1.000000D+00 E=-1.448126D+00 - MO Center= -2.7D-16, -4.8D-16, 6.0D-17, r^2= 1.7D-01 + MO Center= 6.5D-17, -1.1D-16, 3.7D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.696316 1 As dxy 20 -0.239158 1 As dxz - + 19 1.264419 1 As dxy 20 -1.042175 1 As dxz + 23 0.253682 1 As dzz 22 0.239786 1 As dyz + Vector 15 Occ=1.000000D+00 E=-4.735758D-01 - MO Center= -1.8D-14, 6.9D-15, -7.0D-14, r^2= 1.3D+00 + MO Center= 5.3D-15, -6.2D-15, -2.4D-14, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.625518 1 As s 3 -0.396091 1 As s 5 0.389052 1 As s - + Vector 16 Occ=1.000000D+00 E=-1.828202D-01 - MO Center= -5.1D-15, -1.7D-14, 3.1D-14, r^2= 2.1D+00 + MO Center= -4.3D-15, -1.3D-14, 5.1D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.758557 1 As pz 17 -0.308718 1 As pz - 11 -0.304737 1 As pz 13 -0.266822 1 As py - + 13 0.564314 1 As py 14 -0.550248 1 As pz + 16 -0.229665 1 As py 10 -0.226703 1 As py + 17 0.223940 1 As pz 11 0.221053 1 As pz + 12 0.159318 1 As px + Vector 17 Occ=1.000000D+00 E=-1.828202D-01 - MO Center= -9.2D-15, 1.4D-14, -2.1D-14, r^2= 2.1D+00 + MO Center= -3.6D-15, 8.1D-15, 2.2D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.757222 1 As py 16 -0.308175 1 As py - 10 -0.304201 1 As py 14 0.266445 1 As pz - + 13 0.563972 1 As py 14 0.494434 1 As pz + 12 -0.289958 1 As px 16 -0.229526 1 As py + 10 -0.226566 1 As py 17 -0.201225 1 As pz + 11 -0.198630 1 As pz + Vector 18 Occ=1.000000D+00 E=-1.828202D-01 - MO Center= 1.3D-14, 5.6D-15, -3.1D-14, r^2= 2.1D+00 + MO Center= 7.3D-15, 1.9D-15, -1.4D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.802731 1 As px 15 -0.326696 1 As px - 9 -0.322483 1 As px - + 12 0.732903 1 As px 14 0.315226 1 As pz + 15 -0.298278 1 As px 9 -0.294431 1 As px + Vector 19 Occ=0.000000D+00 E= 1.456469D-01 - MO Center= -3.0D-15, 1.7D-13, -6.5D-16, r^2= 5.5D+00 + MO Center= -3.1D-14, 9.8D-14, -7.8D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.276792 1 As py 13 1.142505 1 As py - 10 -0.318720 1 As py - + 16 0.965665 1 As py 13 0.864101 1 As py + 17 -0.781573 1 As pz 14 -0.699371 1 As pz + 15 -0.296470 1 As px 12 -0.265289 1 As px + 10 -0.241054 1 As py 11 0.195101 1 As pz + Vector 20 Occ=0.000000D+00 E= 1.456469D-01 - MO Center= -1.0D-12, -3.5D-14, -9.2D-13, r^2= 5.5D+00 + MO Center= 3.3D-13, -1.3D-13, -2.9D-13, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.956178 1 As px 12 0.855612 1 As px - 17 0.846125 1 As pz 14 0.757134 1 As pz - 9 -0.238686 1 As px 11 -0.211214 1 As pz - + 15 0.922177 1 As px 12 0.825187 1 As px + 17 -0.803681 1 As pz 14 -0.719153 1 As pz + 16 -0.367350 1 As py 13 -0.328714 1 As py + 9 -0.230199 1 As px 11 0.200619 1 As pz + Vector 21 Occ=0.000000D+00 E= 1.456469D-01 - MO Center= 5.5D-13, 1.6D-15, -6.2D-13, r^2= 5.5D+00 + MO Center= -1.5D-13, -1.4D-13, -1.1D-13, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.956526 1 As pz 14 0.855923 1 As pz - 15 -0.846352 1 As px 12 -0.757337 1 As px - 11 -0.238773 1 As pz 9 0.211271 1 As px - + 15 0.832439 1 As px 16 0.750869 1 As py + 12 0.744887 1 As px 13 0.671897 1 As py + 17 0.611964 1 As pz 14 0.547601 1 As pz + 9 -0.207798 1 As px 10 -0.187436 1 As py + 11 -0.152762 1 As pz + Vector 22 Occ=0.000000D+00 E= 1.535341D-01 - MO Center= 4.9D-13, -1.3D-13, 1.5D-12, r^2= 4.1D+00 + MO Center= -1.5D-13, 1.7D-13, 4.8D-13, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.156194 1 As s 4 -1.743181 1 As s 24 -0.610542 1 As dxx 27 -0.610542 1 As dyy 29 -0.610542 1 As dzz 3 -0.151247 1 As s - + Vector 23 Occ=0.000000D+00 E= 3.243886D-01 - MO Center= 5.3D-15, -5.8D-15, 2.2D-14, r^2= 1.8D+00 + MO Center= -6.6D-15, 4.9D-15, 5.3D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.644093 1 As dyz 25 0.431310 1 As dxy - 26 -0.426557 1 As dxz 22 -0.410907 1 As dyz - + 25 1.164417 1 As dxy 28 -1.025872 1 As dyz + 26 0.762716 1 As dxz 19 -0.291022 1 As dxy + 22 0.256395 1 As dyz 27 0.212026 1 As dyy + 20 -0.190625 1 As dxz + Vector 24 Occ=0.000000D+00 E= 3.243886D-01 - MO Center= -6.3D-15, -1.3D-14, 1.2D-14, r^2= 1.8D+00 + MO Center= 4.2D-15, 3.9D-15, 7.4D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.278878 1 As dxy 26 -0.875108 1 As dxz - 28 -0.636295 1 As dyz 19 -0.319629 1 As dxy - 29 0.289801 1 As dzz 27 -0.275579 1 As dyy - 20 0.218715 1 As dxz 22 0.159029 1 As dyz - + 26 0.822371 1 As dxz 28 0.760417 1 As dyz + 29 0.732473 1 As dzz 24 -0.588275 1 As dxx + 25 0.255326 1 As dxy 20 -0.205535 1 As dxz + 22 -0.190050 1 As dyz 23 -0.183066 1 As dzz + Vector 25 Occ=0.000000D+00 E= 3.243886D-01 - MO Center= -1.5D-15, 7.7D-15, 1.6D-14, r^2= 1.8D+00 + MO Center= 7.8D-16, -2.5D-15, 1.8D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.023762 1 As dxy 29 -0.699840 1 As dzz - 26 0.623110 1 As dxz 27 0.583384 1 As dyy - 19 -0.255868 1 As dxy 23 0.174910 1 As dzz - 20 -0.155733 1 As dxz - + 25 1.128116 1 As dxy 28 0.999955 1 As dyz + 24 0.522182 1 As dxx 19 -0.281949 1 As dxy + 27 -0.276429 1 As dyy 22 -0.249918 1 As dyz + 29 -0.245753 1 As dzz 26 -0.186965 1 As dxz + Vector 26 Occ=0.000000D+00 E= 3.243886D-01 - MO Center= 1.8D-14, 4.8D-16, 2.6D-14, r^2= 1.8D+00 + MO Center= -5.0D-16, 3.1D-15, 4.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.327850 1 As dxz 27 -0.565373 1 As dyy - 29 0.487453 1 As dzz 25 0.481209 1 As dxy - 20 -0.331868 1 As dxz - + 27 0.907159 1 As dyy 28 0.696715 1 As dyz + 29 -0.590404 1 As dzz 24 -0.316755 1 As dxx + 26 0.299570 1 As dxz 21 -0.226725 1 As dyy + 22 -0.174129 1 As dyz + Vector 27 Occ=0.000000D+00 E= 3.243886D-01 - MO Center= 4.7D-15, 2.1D-15, 6.7D-15, r^2= 1.8D+00 + MO Center= -9.0D-16, 5.0D-16, -3.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.009814 1 As dxx 27 -0.536752 1 As dyy - 29 -0.473062 1 As dzz 18 -0.252382 1 As dxx - 26 -0.165111 1 As dxz 25 -0.158958 1 As dxy - + 26 1.320510 1 As dxz 25 -0.652030 1 As dxy + 24 0.561853 1 As dxx 20 -0.330034 1 As dxz + 29 -0.284255 1 As dzz 27 -0.277598 1 As dyy + 19 0.162961 1 As dxy + Vector 28 Occ=0.000000D+00 E= 1.106267D+00 - MO Center= 8.7D-16, -1.4D-16, 2.3D-15, r^2= 2.5D+00 + MO Center= -2.2D-16, 2.9D-16, 7.7D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.412333 1 As s 24 -1.824431 1 As dxx @@ -13832,179 +17093,185 @@ set dft:direct F 4 0.847158 1 As s 3 -0.556144 1 As s 2 0.202612 1 As s 18 -0.191024 1 As dxx 21 -0.191024 1 As dyy 23 -0.191024 1 As dzz - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 5 Occ=1.000000D+00 E=-4.729307D+01 - MO Center= 7.1D-18, 3.6D-17, -7.6D-18, r^2= 1.1D-02 + MO Center= -1.0D-17, -7.0D-19, 8.1D-18, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.881598 1 As py 6 0.426604 1 As px - 8 0.164092 1 As pz - + 6 0.783896 1 As px 8 0.588488 1 As pz + 7 -0.159123 1 As py + Vector 6 Occ=1.000000D+00 E=-6.298282D+00 - MO Center= -6.0D-16, 2.6D-16, -2.3D-15, r^2= 1.2D-01 + MO Center= 2.0D-16, -1.6D-16, -7.5D-16, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.070100 1 As s 2 -0.494929 1 As s - + Vector 7 Occ=1.000000D+00 E=-4.607340D+00 - MO Center= -3.8D-16, 4.6D-16, 9.0D-16, r^2= 1.3D-01 + MO Center= -1.8D-16, -1.6D-17, 2.6D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.040842 1 As pz 8 0.415876 1 As pz - 10 0.278195 1 As py - + 9 0.747551 1 As px 11 -0.696261 1 As pz + 10 -0.360431 1 As py 6 0.298690 1 As px + 8 -0.278196 1 As pz + Vector 8 Occ=1.000000D+00 E=-4.607340D+00 - MO Center= -4.1D-17, -7.5D-16, -4.7D-16, r^2= 1.3D-01 + MO Center= 1.2D-16, -1.1D-16, 6.8D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.044371 1 As py 7 0.417286 1 As py - 11 -0.284108 1 As pz - + 9 0.752466 1 As px 10 0.600020 1 As py + 11 0.497286 1 As pz 6 0.300653 1 As px + 7 0.239742 1 As py 8 0.198694 1 As pz + Vector 9 Occ=1.000000D+00 E=-4.607340D+00 - MO Center= 5.8D-16, 1.0D-16, -6.8D-16, r^2= 1.3D-01 + MO Center= 1.7D-16, -1.9D-16, -1.5D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.076407 1 As px 6 0.430086 1 As px - + 10 0.826794 1 As py 11 -0.664417 1 As pz + 7 0.330352 1 As py 8 -0.265473 1 As pz + 9 -0.220193 1 As px + Vector 10 Occ=1.000000D+00 E=-1.447636D+00 - MO Center= -1.2D-18, -2.0D-16, 1.0D-17, r^2= 1.6D-01 + MO Center= 1.2D-16, -2.2D-17, 7.3D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.987858 1 As dyy 18 -0.572420 1 As dxx - 23 -0.415437 1 As dzz - + 18 0.916010 1 As dxx 21 -0.787901 1 As dyy + Vector 11 Occ=1.000000D+00 E=-1.447636D+00 - MO Center= -5.4D-17, 1.9D-19, -3.8D-17, r^2= 1.6D-01 + MO Center= 2.4D-17, 1.0D-16, 8.0D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.892697 1 As dzz 18 -0.805253 1 As dxx - 22 0.160434 1 As dyz - + 23 0.965780 1 As dzz 21 -0.592684 1 As dyy + 18 -0.373096 1 As dxx 22 -0.291990 1 As dyz + Vector 12 Occ=1.000000D+00 E=-1.447636D+00 - MO Center= 1.1D-17, -6.5D-17, -7.0D-18, r^2= 1.6D-01 + MO Center= 2.9D-16, 8.2D-17, 2.2D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.708074 1 As dyz - + 19 1.667860 1 As dxy 20 -0.321582 1 As dxz + 22 0.254155 1 As dyz + Vector 13 Occ=1.000000D+00 E=-1.447636D+00 - MO Center= 1.3D-16, -3.0D-18, -5.0D-17, r^2= 1.6D-01 + MO Center= -2.9D-17, -7.4D-17, 5.7D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.707637 1 As dxz - + 22 1.584045 1 As dyz 20 0.567832 1 As dxz + 23 0.182914 1 As dzz + Vector 14 Occ=1.000000D+00 E=-1.447636D+00 - MO Center= -7.3D-17, 2.6D-17, -4.3D-18, r^2= 1.6D-01 + MO Center= 2.6D-17, -5.6D-18, 9.3D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.712872 1 As dxy - + 20 1.583432 1 As dxz 22 -0.542996 1 As dyz + 19 0.386104 1 As dxy + Vector 15 Occ=1.000000D+00 E=-3.583916D-01 - MO Center= -3.8D-14, 1.3D-14, -1.4D-13, r^2= 1.3D+00 + MO Center= 1.3D-14, -1.4D-14, -4.7D-14, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.593003 1 As s 5 0.534358 1 As s 3 -0.418371 1 As s - - Vector 16 Occ=0.000000D+00 E=-9.300621D-02 - MO Center= -2.1D-14, -3.2D-14, -2.6D-14, r^2= 2.9D+00 + + Vector 16 Occ=0.000000D+00 E=-9.300617D-02 + MO Center= -7.1D-15, -7.6D-15, 3.5D-14, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.549351 1 As py 16 -0.497058 1 As py - 10 -0.240899 1 As py 12 0.176157 1 As px - 15 -0.159389 1 As px 14 -0.154691 1 As pz - - Vector 17 Occ=0.000000D+00 E=-9.300621D-02 - MO Center= 3.8D-15, 3.7D-14, 9.8D-14, r^2= 2.9D+00 + 14 0.577487 1 As pz 17 -0.522514 1 As pz + 11 -0.253237 1 As pz + + Vector 17 Occ=0.000000D+00 E=-9.300617D-02 + MO Center= 1.8D-14, 5.5D-15, -9.7D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.576785 1 As pz 17 -0.521880 1 As pz - 11 -0.252929 1 As pz - - Vector 18 Occ=0.000000D+00 E=-9.300621D-02 - MO Center= 2.8D-14, -8.5D-15, -3.6D-14, r^2= 2.9D+00 + 12 0.468066 1 As px 15 -0.423510 1 As px + 13 0.339315 1 As py 16 -0.307014 1 As py + 9 -0.205254 1 As px 14 0.150092 1 As pz + + Vector 18 Occ=0.000000D+00 E=-9.300617D-02 + MO Center= -3.3D-15, 5.0D-15, -1.3D-14, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.567681 1 As px 15 -0.513643 1 As px - 9 -0.248937 1 As px 13 -0.185334 1 As py - 16 0.167692 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.581848D-01 - MO Center= -6.4D-16, 1.1D-13, -8.8D-16, r^2= 4.7D+00 + 13 0.487172 1 As py 16 -0.440796 1 As py + 12 -0.344503 1 As px 15 0.311709 1 As px + 10 -0.213632 1 As py 9 0.151070 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.581850D-01 + MO Center= -4.2D-14, -2.0D-14, -5.8D-13, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.262694 1 As py 16 1.202002 1 As py - 10 -0.367455 1 As py - - Vector 20 Occ=0.000000D+00 E= 1.581848D-01 - MO Center= -3.0D-13, 6.0D-14, -1.8D-12, r^2= 4.7D+00 + 14 1.259269 1 As pz 17 1.198742 1 As pz + 11 -0.366459 1 As pz + + Vector 20 Occ=0.000000D+00 E= 1.581850D-01 + MO Center= 1.7D-13, 7.8D-15, -1.4D-14, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.246347 1 As pz 17 1.186441 1 As pz - 11 -0.362698 1 As pz 12 0.202524 1 As px - 15 0.192789 1 As px - - Vector 21 Occ=0.000000D+00 E= 1.581848D-01 - MO Center= -2.3D-13, 2.0D-16, 3.3D-14, r^2= 4.7D+00 + 12 1.258337 1 As px 15 1.197855 1 As px + 9 -0.366187 1 As px + + Vector 21 Occ=0.000000D+00 E= 1.581850D-01 + MO Center= 8.4D-15, -1.6D-13, 3.3D-15, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.246991 1 As px 15 1.187054 1 As px - 9 -0.362886 1 As px 14 -0.202610 1 As pz - 17 -0.192871 1 As pz - + 13 1.261108 1 As py 16 1.200493 1 As py + 10 -0.366994 1 As py + Vector 22 Occ=0.000000D+00 E= 1.689657D-01 - MO Center= 5.2D-13, -1.6D-13, 1.8D-12, r^2= 4.2D+00 + MO Center= -1.4D-13, 1.7D-13, 5.8D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.291005 1 As s 4 -1.715308 1 As s 24 -0.691482 1 As dxx 27 -0.691482 1 As dyy 29 -0.691482 1 As dzz - + Vector 23 Occ=0.000000D+00 E= 4.191757D-01 - MO Center= 8.7D-15, -8.7D-15, 4.2D-14, r^2= 1.8D+00 + MO Center= 2.2D-15, 4.6D-15, 1.1D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.375320 1 As dxz 28 -1.109404 1 As dyz - 20 -0.328852 1 As dxz 22 0.265269 1 As dyz - + 28 1.424785 1 As dyz 26 -0.693216 1 As dxz + 27 0.419532 1 As dyy 22 -0.340679 1 As dyz + 29 -0.310842 1 As dzz 25 0.223061 1 As dxy + 20 0.165754 1 As dxz + Vector 24 Occ=0.000000D+00 E= 4.191757D-01 - MO Center= 5.3D-15, -8.7D-15, 7.4D-16, r^2= 1.8D+00 + MO Center= -1.2D-14, 9.2D-16, 5.6D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.725083 1 As dxy 19 -0.412483 1 As dxy - 28 -0.271471 1 As dyz - + 25 1.351221 1 As dxy 24 0.580087 1 As dxx + 29 -0.520982 1 As dzz 19 -0.323089 1 As dxy + 28 -0.251957 1 As dyz + Vector 25 Occ=0.000000D+00 E= 4.191757D-01 - MO Center= 8.2D-15, 1.1D-14, 4.7D-14, r^2= 1.8D+00 + MO Center= -7.2D-15, 3.6D-15, 1.0D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.881071 1 As dzz 24 -0.710360 1 As dxx - 28 0.557675 1 As dyz 26 0.430503 1 As dxz - 23 -0.210672 1 As dzz 27 -0.170711 1 As dyy - 18 0.169854 1 As dxx - + 25 1.116098 1 As dxy 29 0.723104 1 As dzz + 24 -0.638340 1 As dxx 19 -0.266869 1 As dxy + 23 -0.172901 1 As dzz 18 0.152633 1 As dxx + Vector 26 Occ=0.000000D+00 E= 4.191757D-01 - MO Center= 3.4D-15, -1.8D-15, 7.3D-15, r^2= 1.8D+00 + MO Center= -9.2D-15, 5.9D-15, 7.0D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.006403 1 As dyy 24 -0.634348 1 As dxx - 29 -0.372056 1 As dzz 21 -0.240640 1 As dyy - 18 0.151678 1 As dxx - + 27 0.885200 1 As dyy 26 0.765890 1 As dxz + 24 -0.517341 1 As dxx 28 -0.402024 1 As dyz + 29 -0.367860 1 As dzz 21 -0.211660 1 As dyy + 20 -0.183131 1 As dxz + Vector 27 Occ=0.000000D+00 E= 4.191757D-01 - MO Center= 1.0D-14, -3.0D-15, 4.1D-14, r^2= 1.8D+00 + MO Center= 2.8D-15, -6.7D-16, 1.1D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.222941 1 As dyz 26 1.015711 1 As dxz - 25 0.367444 1 As dxy 24 0.349869 1 As dxx - 29 -0.332817 1 As dzz 22 -0.292416 1 As dyz - 20 -0.242866 1 As dxz - + 26 1.428295 1 As dxz 28 0.933057 1 As dyz + 20 -0.341518 1 As dxz 27 -0.269818 1 As dyy + 22 -0.223103 1 As dyz + Vector 28 Occ=0.000000D+00 E= 1.124483D+00 - MO Center= 1.7D-15, -5.3D-16, 5.9D-15, r^2= 2.4D+00 + MO Center= -4.7D-16, 6.7D-16, 1.7D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.257734 1 As s 24 -1.791036 1 As dxx @@ -14012,46 +17279,149 @@ set dft:direct F 4 0.896816 1 As s 3 -0.576011 1 As s 2 0.202106 1 As s 18 -0.171310 1 As dxx 21 -0.171310 1 As dyy 23 -0.171310 1 As dzz - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 0.894 0.946 0.862 1.000 0.950 0.782 0.811 0.930 + beta 1 2 3 4 3 6 9 7 8 10 + overlap 1.000 1.000 0.745 0.778 0.653 1.000 0.897 0.945 0.950 0.970 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 17 16 18 19 20 - overlap 0.914 0.917 0.920 0.997 0.999 0.819 0.752 0.917 0.984 0.761 + beta 13 11 14 12 15 16 18 17 21 20 + overlap 0.931 0.935 0.814 0.859 0.999 0.773 0.741 0.871 0.774 0.741 alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 23 24 26 23 25 28 29 - overlap 0.763 0.999 0.783 0.826 0.515 0.538 0.702 0.999 1.000 + beta 20 22 24 25 24 26 27 28 29 + overlap 0.633 0.999 0.620 0.674 0.685 0.738 0.710 0.999 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7517 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.82E-4 2.85E-4 2.87E-4 4.78E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.57E-2 6.80E-2 6.81E-2 6.81E-2 6.81E-2 6.81E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.66 0.66 0.67 0.67 0.67 0.67 0.11 0.0 0.0 0.0 +dft:xcrho 54 63 66 0.25 0.26 0.26 0.25 0.26 0.26 3.99E-3 0.0 0.0 0.0 +dft:tabcd 54 63 66 0.16 0.16 0.17 0.16 0.16 0.17 2.53E-3 0.0 0.0 0.0 +dft:ebf 54 63 66 4.50E-2 4.72E-2 5.10E-2 4.50E-2 4.64E-2 4.82E-2 7.30E-4 0.0 0.0 0.0 +dft:excf 54 63 66 1.20E-2 1.47E-2 1.70E-2 1.43E-2 1.49E-2 1.54E-2 2.33E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 1.76E-3 1.76E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.67E-5 4.93E-5 5.20E-5 8.66E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.45E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 4.78E-3 4.79E-3 4.79E-3 7.98E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.66 0.66 0.67 0.67 0.67 0.67 0.11 0.0 0.0 0.0 +dft:dgemm 91 91 91 7.00E-3 7.00E-3 7.00E-3 3.69E-3 3.78E-3 3.81E-3 4.19E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 1.12E-2 1.30E-2 1.30E-2 1.30E-2 1.30E-2 1.30E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.75 0.75 0.76 0.76 0.76 0.76 0.76 0.0 0.0 0.0 +dft:total 1 1 1 0.76 0.77 0.78 0.78 0.78 0.78 0.78 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s - Task times cpu: 7.6s wall: 7.6s - - + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F T T F 0.000000 1.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -14069,12 +17439,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -14086,7 +17455,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14101,7 +17470,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14110,17 +17479,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06 Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -14129,460 +17493,566 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 17.6 + Time prior to 1st pass: 17.6 - Time after variat. SCF: 145.1 - Time prior to 1st pass: 145.1 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2211.3316307430 -2.21D+03 2.32D-02 7.74D-01 146.3 + d= 0,ls=0.0,diis 1 -2211.3316280666 -2.21D+03 2.32D-02 7.74D-01 17.7 2.07D-02 8.27D-01 - d= 0,ls=0.0,diis 2 -2211.3767983125 -4.52D-02 1.42D-02 8.38D-02 147.5 + d= 0,ls=0.0,diis 2 -2211.3767966834 -4.52D-02 1.42D-02 8.38D-02 17.8 1.02D-02 8.49D-02 - d= 0,ls=0.0,diis 3 -2211.3958374436 -1.90D-02 6.45D-03 1.29D-02 148.7 + d= 0,ls=0.0,diis 3 -2211.3958371132 -1.90D-02 6.45D-03 1.29D-02 17.9 3.27D-03 1.07D-02 - d= 0,ls=0.0,diis 4 -2211.4007758268 -4.94D-03 1.04D-03 2.13D-04 149.8 + d= 0,ls=0.0,diis 4 -2211.4007758152 -4.94D-03 1.04D-03 2.13D-04 18.0 6.36D-04 9.64D-05 - d= 0,ls=0.0,diis 5 -2211.4009026215 -1.27D-04 4.36D-05 1.81D-07 151.0 + d= 0,ls=0.0,diis 5 -2211.4009026207 -1.27D-04 4.36D-05 1.80D-07 18.1 1.28D-05 1.54D-07 - d= 0,ls=0.0,diis 6 -2211.4009027617 -1.40D-07 1.74D-06 6.59D-10 152.2 - 2.27D-06 1.06D-09 + d= 0,ls=0.0,diis 6 -2211.4009027609 -1.40D-07 1.76D-06 6.65D-10 18.2 + 2.28D-06 1.06D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2211.400902761730 - One electron energy = -3102.718515658892 - Coulomb energy = 949.844401482972 - Exchange-Corr. energy = -58.526788585810 + Total DFT energy = -2211.400902760925 + One electron energy = -3102.718512108875 + Coulomb energy = 949.844397841578 + Exchange-Corr. energy = -58.526788493628 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 33.000000021421 - Total iterative time = 7.1s - + Total iterative time = 0.7s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 5 Occ=1.000000D+00 E=-4.662869D+01 - MO Center= 2.8D-18, -2.3D-17, -5.5D-18, r^2= 1.1D-02 + MO Center= -1.4D-17, 2.6D-17, -3.7D-18, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.729667 1 As px 7 -0.667454 1 As py - + 7 0.837852 1 As py 6 -0.507520 1 As px + Vector 6 Occ=1.000000D+00 E=-6.486186D+00 - MO Center= 2.3D-16, 2.0D-16, 1.3D-16, r^2= 1.2D-01 + MO Center= 8.9D-18, 6.8D-17, -1.2D-16, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.147955 1 As s 2 -0.485748 1 As s - + Vector 7 Occ=1.000000D+00 E=-4.572487D+00 - MO Center= -5.3D-17, -1.8D-16, -1.4D-16, r^2= 1.3D-01 + MO Center= -1.9D-20, -1.8D-17, 5.6D-19, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.049815 1 As py 7 0.424672 1 As py - 11 0.237010 1 As pz - + 9 1.028386 1 As px 6 0.416003 1 As px + 11 0.318130 1 As pz + Vector 8 Occ=1.000000D+00 E=-4.572487D+00 - MO Center= 9.8D-18, 3.2D-17, 1.5D-17, r^2= 1.3D-01 + MO Center= -1.3D-16, -9.6D-17, 1.5D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.013557 1 As pz 8 0.410005 1 As pz - 9 -0.275151 1 As px 10 -0.237362 1 As py - + 11 0.938750 1 As pz 10 -0.446805 1 As py + 8 0.379744 1 As pz 9 -0.280109 1 As px + 7 -0.180742 1 As py + Vector 9 Occ=1.000000D+00 E=-4.572487D+00 - MO Center= -2.1D-16, 1.3D-16, -1.1D-16, r^2= 1.3D-01 + MO Center= 1.6D-18, -1.1D-17, -1.0D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.040470 1 As px 6 0.420891 1 As px - 11 0.275454 1 As pz - + 10 0.979362 1 As py 11 0.420582 1 As pz + 7 0.396172 1 As py 8 0.170134 1 As pz + 9 -0.152664 1 As px + Vector 10 Occ=1.000000D+00 E=-1.255595D+00 - MO Center= 1.2D-16, -4.5D-17, -1.6D-17, r^2= 1.8D-01 + MO Center= 7.1D-18, -6.2D-17, -4.1D-18, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -0.858984 1 As dyz 20 0.792885 1 As dxz - 18 -0.708351 1 As dxx 21 0.425823 1 As dyy - 23 0.282528 1 As dzz - + 21 0.940964 1 As dyy 18 -0.711998 1 As dxx + 23 -0.228965 1 As dzz + Vector 11 Occ=1.000000D+00 E=-1.255595D+00 - MO Center= 2.2D-17, -1.0D-16, -3.6D-17, r^2= 1.8D-01 + MO Center= -4.9D-17, 7.5D-18, 1.3D-16, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.341579 1 As dyz 18 -0.589316 1 As dxx - 21 0.376660 1 As dyy 23 0.212656 1 As dzz - 20 -0.153950 1 As dxz - + 23 0.954885 1 As dzz 18 -0.675504 1 As dxx + 21 -0.279381 1 As dyy + Vector 12 Occ=1.000000D+00 E=-1.255595D+00 - MO Center= 1.8D-16, 4.0D-17, 4.4D-17, r^2= 1.8D-01 + MO Center= -5.6D-18, 3.0D-18, 1.7D-17, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.494496 1 As dxz 22 0.595748 1 As dyz - 18 0.311374 1 As dxx 21 -0.204804 1 As dyy - + 22 1.484554 1 As dyz 19 -0.787715 1 As dxy + 20 0.260991 1 As dxz + Vector 13 Occ=1.000000D+00 E=-1.255595D+00 - MO Center= 1.9D-17, -2.5D-17, 1.2D-17, r^2= 1.8D-01 + MO Center= -3.5D-17, -1.6D-16, -8.9D-17, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.909979 1 As dzz 21 -0.774222 1 As dyy - + 19 1.464306 1 As dxy 22 0.683545 1 As dyz + 20 0.529064 1 As dxz + Vector 14 Occ=1.000000D+00 E=-1.255595D+00 - MO Center= -3.6D-18, -4.6D-17, 3.9D-18, r^2= 1.8D-01 + MO Center= -6.6D-17, 4.3D-18, 8.7D-17, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.698831 1 As dxy - + 20 1.595330 1 As dxz 22 -0.468746 1 As dyz + 19 -0.356279 1 As dxy + Vector 15 Occ=1.000000D+00 E=-4.409938D-01 - MO Center= 1.5D-15, 3.2D-15, -2.1D-16, r^2= 1.3D+00 + MO Center= 3.9D-16, 2.1D-16, -2.2D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.561235 1 As s 5 0.486851 1 As s 3 -0.430685 1 As s - + Vector 16 Occ=1.000000D+00 E=-1.319414D-01 - MO Center= -9.5D-16, 2.8D-15, 1.1D-15, r^2= 2.5D+00 + MO Center= 1.1D-16, 7.4D-17, 2.8D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.559097 1 As pz 13 -0.354228 1 As py - 17 -0.337693 1 As pz 12 0.256276 1 As px - 11 -0.240553 1 As pz 16 0.213953 1 As py - 15 -0.154790 1 As px 10 0.152408 1 As py - + 14 0.563411 1 As pz 17 -0.340298 1 As pz + 13 0.308898 1 As py 12 -0.301489 1 As px + 11 -0.242409 1 As pz 16 -0.186573 1 As py + 15 0.182098 1 As px + Vector 17 Occ=1.000000D+00 E=-1.319414D-01 - MO Center= -1.3D-15, 3.1D-16, 3.0D-16, r^2= 2.5D+00 + MO Center= -4.9D-16, -1.1D-16, -5.2D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.643896 1 As px 15 -0.388911 1 As px - 9 -0.277038 1 As px 13 0.272193 1 As py - 16 -0.164404 1 As py - + 12 0.622382 1 As px 15 -0.375916 1 As px + 14 0.340856 1 As pz 9 -0.267782 1 As px + 17 -0.205876 1 As pz + Vector 18 Occ=1.000000D+00 E=-1.319414D-01 - MO Center= 4.9D-16, -8.2D-17, -5.9D-16, r^2= 2.5D+00 + MO Center= 3.7D-16, 7.5D-17, -4.2D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.551524 1 As py 14 0.419645 1 As pz - 16 -0.333118 1 As py 17 -0.253464 1 As pz - 10 -0.237294 1 As py 11 -0.180553 1 As pz - 12 -0.153183 1 As px - + 13 0.638846 1 As py 16 -0.385860 1 As py + 10 -0.274865 1 As py 14 -0.264822 1 As pz + 12 0.159656 1 As px 17 0.159952 1 As pz + Vector 19 Occ=0.000000D+00 E= 2.033255D-01 - MO Center= 1.0D-14, 1.5D-14, -2.0D-14, r^2= 4.1D+00 + MO Center= 1.4D-14, 6.8D-15, 1.1D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.184090 1 As s 4 -1.739839 1 As s 24 -0.635653 1 As dxx 27 -0.635653 1 As dyy 29 -0.635653 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.267730D-01 - MO Center= -1.4D-14, -2.0D-15, 1.8D-14, r^2= 5.1D+00 + + Vector 20 Occ=0.000000D+00 E= 2.267729D-01 + MO Center= -1.6D-14, -1.9D-15, -3.9D-15, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.984904 1 As pz 14 0.950767 1 As pz - 15 -0.756508 1 As px 12 -0.730287 1 As px - 11 -0.278667 1 As pz 9 0.214045 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.267730D-01 - MO Center= 3.0D-15, -1.6D-16, 2.3D-15, r^2= 5.1D+00 + 15 1.205222 1 As px 12 1.163449 1 As px + 9 -0.341003 1 As px 17 0.287435 1 As pz + 14 0.277472 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.267729D-01 + MO Center= 2.3D-16, -4.2D-15, 9.6D-16, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.990619 1 As px 12 0.956284 1 As px - 17 0.755679 1 As pz 14 0.729487 1 As pz - 9 -0.280284 1 As px 11 -0.213810 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.267730D-01 - MO Center= 2.8D-16, -1.4D-14, -1.3D-15, r^2= 5.1D+00 + 16 1.212866 1 As py 13 1.170827 1 As py + 10 -0.343166 1 As py 17 -0.279490 1 As pz + 14 -0.269803 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.267729D-01 + MO Center= 1.8D-15, -1.5D-15, -6.7D-15, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.241037 1 As py 13 1.198023 1 As py - 10 -0.351137 1 As py - + 17 1.180597 1 As pz 14 1.139677 1 As pz + 11 -0.334036 1 As pz 15 -0.310801 1 As px + 12 -0.300028 1 As px 16 0.253251 1 As py + 13 0.244473 1 As py + Vector 23 Occ=0.000000D+00 E= 4.270960D-01 - MO Center= -2.2D-16, -1.9D-15, 1.5D-15, r^2= 1.8D+00 + MO Center= 2.5D-17, -4.1D-16, 1.7D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.191878 1 As dyz 24 0.684481 1 As dxx - 27 -0.473511 1 As dyy 26 -0.387478 1 As dxz - 22 -0.330150 1 As dyz 25 -0.266778 1 As dxy - 29 -0.210970 1 As dzz 18 -0.189601 1 As dxx - + 27 -0.890696 1 As dyy 24 0.868361 1 As dxx + 21 0.246723 1 As dyy 18 -0.240536 1 As dxx + Vector 24 Occ=0.000000D+00 E= 4.270960D-01 - MO Center= 6.6D-16, -7.7D-16, 4.3D-17, r^2= 1.8D+00 + MO Center= -3.5D-16, -8.4D-17, 4.5D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.610748 1 As dxy 28 0.619913 1 As dyz - 19 -0.446177 1 As dxy 24 -0.189729 1 As dxx - 22 -0.171716 1 As dyz - + 29 1.003757 1 As dzz 24 -0.526707 1 As dxx + 27 -0.477050 1 As dyy 23 -0.278040 1 As dzz + 26 -0.242103 1 As dxz 25 0.155026 1 As dxy + Vector 25 Occ=0.000000D+00 E= 4.270960D-01 - MO Center= -1.1D-15, -9.7D-16, -2.6D-17, r^2= 1.8D+00 + MO Center= 5.7D-17, 2.7D-16, 2.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.097398 1 As dyz 26 0.911098 1 As dxz - 24 -0.515590 1 As dxx 25 -0.517222 1 As dxy - 27 0.322897 1 As dyy 22 -0.303979 1 As dyz - 20 -0.252374 1 As dxz 29 0.192693 1 As dzz - + 28 1.138708 1 As dyz 25 1.127633 1 As dxy + 26 0.736811 1 As dxz 22 -0.315422 1 As dyz + 19 -0.312354 1 As dxy 20 -0.204096 1 As dxz + Vector 26 Occ=0.000000D+00 E= 4.270960D-01 - MO Center= 1.5D-16, -2.0D-16, -5.4D-16, r^2= 1.8D+00 + MO Center= 2.3D-17, -5.6D-17, 7.5D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.451350 1 As dxz 24 0.473563 1 As dxx - 20 -0.402024 1 As dxz 25 0.398145 1 As dxy - 27 -0.376771 1 As dyy 28 -0.316608 1 As dyz - + 26 1.541974 1 As dxz 25 -0.777589 1 As dxy + 20 -0.427126 1 As dxz 19 0.215392 1 As dxy + 28 -0.210597 1 As dyz 29 0.171201 1 As dzz + Vector 27 Occ=0.000000D+00 E= 4.270960D-01 - MO Center= -4.1D-17, -1.5D-15, -1.2D-15, r^2= 1.8D+00 + MO Center= -8.6D-17, -4.9D-16, 1.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.962730 1 As dzz 27 -0.752544 1 As dyy - 23 -0.266676 1 As dzz 24 -0.210186 1 As dxx - 21 0.208454 1 As dyy 25 -0.156951 1 As dxy - + 28 1.322830 1 As dyz 25 -1.102343 1 As dxy + 22 -0.366424 1 As dyz 26 -0.366548 1 As dxz + 19 0.305349 1 As dxy + Vector 28 Occ=0.000000D+00 E= 1.227129D+00 - MO Center= 1.5D-16, 5.0D-16, 1.0D-17, r^2= 2.5D+00 + MO Center= -4.1D-17, 3.4D-16, -3.8D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.355095 1 As s 24 -1.798888 1 As dxx 27 -1.798888 1 As dyy 29 -1.798888 1 As dzz 4 0.819110 1 As s 3 -0.667131 1 As s 2 0.190211 1 As s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 5 Occ=1.000000D+00 E=-4.662544D+01 - MO Center= -3.8D-17, -5.6D-17, 4.2D-18, r^2= 1.1D-02 + MO Center= -1.0D-17, -1.9D-17, 7.8D-18, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.983164 1 As px - + 6 0.730362 1 As px 7 0.618723 1 As py + 8 -0.255710 1 As pz + Vector 6 Occ=1.000000D+00 E=-6.482505D+00 - MO Center= 7.9D-17, 1.8D-16, 1.6D-17, r^2= 1.2D-01 + MO Center= -5.0D-17, 2.2D-16, 2.2D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.150093 1 As s 2 -0.485459 1 As s - + Vector 7 Occ=1.000000D+00 E=-4.567697D+00 - MO Center= 8.9D-17, -1.5D-16, 4.8D-17, r^2= 1.3D-01 + MO Center= 1.1D-16, -1.2D-16, -7.9D-18, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.993778 1 As py 7 0.402013 1 As py - 9 -0.351396 1 As px 11 -0.218742 1 As pz - + 9 0.743549 1 As px 10 -0.646286 1 As py + 11 0.434018 1 As pz 6 0.300788 1 As px + 7 -0.261442 1 As py 8 0.175573 1 As pz + Vector 8 Occ=1.000000D+00 E=-4.567697D+00 - MO Center= -8.8D-17, -1.8D-17, -7.8D-17, r^2= 1.3D-01 + MO Center= 1.4D-16, -5.0D-17, 1.2D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.968025 1 As pz 8 0.391595 1 As pz - 9 0.334685 1 As px 10 0.331416 1 As py - + 11 0.981012 1 As pz 8 0.396849 1 As pz + 9 -0.390969 1 As px 10 0.208997 1 As py + 6 -0.158159 1 As px + Vector 9 Occ=1.000000D+00 E=-4.567697D+00 - MO Center= -5.1D-17, 6.3D-17, 7.3D-17, r^2= 1.3D-01 + MO Center= -2.0D-17, -3.3D-18, 9.2D-18, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.960952 1 As px 11 -0.417136 1 As pz - 6 0.388734 1 As px 10 0.247972 1 As py - 8 -0.168744 1 As pz - + 10 0.835198 1 As py 9 0.673202 1 As px + 7 0.337863 1 As py 6 0.272330 1 As px + Vector 10 Occ=1.000000D+00 E=-1.247320D+00 - MO Center= 3.9D-17, -2.1D-16, -1.7D-16, r^2= 1.7D-01 + MO Center= 5.8D-17, 5.6D-17, 4.9D-18, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.496246 1 As dyz 20 -0.438397 1 As dxz - 18 0.358173 1 As dxx 19 -0.284891 1 As dxy - 23 -0.197502 1 As dzz 21 -0.160671 1 As dyy - + 18 0.975377 1 As dxx 21 -0.590915 1 As dyy + 23 -0.384461 1 As dzz + Vector 11 Occ=1.000000D+00 E=-1.247320D+00 - MO Center= -1.7D-17, -4.9D-17, -5.6D-17, r^2= 1.7D-01 + MO Center= 2.0D-17, -1.8D-17, -1.8D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.907353 1 As dxx 22 -0.651381 1 As dyz - 23 -0.479692 1 As dzz 21 -0.427661 1 As dyy - + 23 0.896830 1 As dzz 21 -0.780137 1 As dyy + 20 -0.153160 1 As dxz + Vector 12 Occ=1.000000D+00 E=-1.247320D+00 - MO Center= 2.7D-16, 6.1D-17, -3.5D-17, r^2= 1.7D-01 + MO Center= -5.8D-17, 2.7D-16, 3.5D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.639462 1 As dxz 22 0.428220 1 As dyz - + 22 1.091464 1 As dyz 20 -0.959525 1 As dxz + 19 -0.862281 1 As dxy + Vector 13 Occ=1.000000D+00 E=-1.247320D+00 - MO Center= 3.6D-18, 3.5D-17, -1.6D-17, r^2= 1.7D-01 + MO Center= -1.1D-16, -2.5D-16, -1.8D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.869018 1 As dyy 23 -0.828293 1 As dzz - + 22 1.301707 1 As dyz 19 0.782076 1 As dxy + 20 0.767349 1 As dxz + Vector 14 Occ=1.000000D+00 E=-1.247320D+00 - MO Center= 7.4D-17, 8.7D-17, -2.1D-17, r^2= 1.7D-01 + MO Center= 4.2D-17, -4.8D-17, 4.6D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.673674 1 As dxy 22 0.225935 1 As dyz - + 19 1.237157 1 As dxy 20 -1.168012 1 As dxz + Vector 15 Occ=1.000000D+00 E=-3.990008D-01 - MO Center= 1.1D-15, 2.7D-15, -5.5D-17, r^2= 1.2D+00 + MO Center= 5.3D-16, 1.0D-15, -4.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648457 1 As s 3 -0.447488 1 As s 5 0.426850 1 As s 2 0.150448 1 As s - - Vector 16 Occ=0.000000D+00 E=-6.806315D-02 - MO Center= 3.6D-15, 5.8D-15, 2.2D-15, r^2= 2.5D+00 + + Vector 16 Occ=0.000000D+00 E=-6.806308D-02 + MO Center= -1.5D-16, 3.7D-16, -7.1D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.559350 1 As pz 12 0.412632 1 As px - 17 -0.348615 1 As pz 15 -0.257173 1 As px - 11 -0.241853 1 As pz 9 -0.178415 1 As px - - Vector 17 Occ=0.000000D+00 E=-6.806315D-02 - MO Center= 8.0D-16, -2.7D-15, 2.1D-15, r^2= 2.5D+00 + 14 0.671727 1 As pz 17 -0.418652 1 As pz + 11 -0.290443 1 As pz 12 0.189550 1 As px + + Vector 17 Occ=0.000000D+00 E=-6.806308D-02 + MO Center= -3.0D-16, 6.1D-18, -3.6D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.690433 1 As py 16 -0.430312 1 As py - 10 -0.298531 1 As py - - Vector 18 Occ=0.000000D+00 E=-6.806315D-02 - MO Center= -2.2D-17, 1.7D-15, -1.1D-16, r^2= 2.5D+00 + 12 0.672969 1 As px 15 -0.419426 1 As px + 9 -0.290980 1 As px 14 -0.194036 1 As pz + + Vector 18 Occ=0.000000D+00 E=-6.806308D-02 + MO Center= -3.2D-16, -5.6D-16, -8.5D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.567223 1 As px 14 -0.404861 1 As pz - 15 -0.353521 1 As px 17 0.252329 1 As pz - 9 -0.245257 1 As px 11 0.175055 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.259652D-01 - MO Center= 1.1D-14, 2.1D-15, -6.3D-17, r^2= 5.1D+00 + 13 0.696841 1 As py 16 -0.434304 1 As py + 10 -0.301302 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.259659D-01 + MO Center= -5.6D-16, -4.8D-15, 1.5D-14, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.221990 1 As px 12 1.187182 1 As px - 9 -0.348899 1 As px 16 0.232068 1 As py - 13 0.225457 1 As py - - Vector 20 Occ=0.000000D+00 E= 2.259652D-01 - MO Center= -1.6D-15, 8.0D-15, 8.6D-15, r^2= 5.1D+00 + 17 1.181434 1 As pz 14 1.147780 1 As pz + 16 -0.386378 1 As py 13 -0.375372 1 As py + 11 -0.337319 1 As pz + + Vector 20 Occ=0.000000D+00 E= 2.259659D-01 + MO Center= -1.4D-15, 1.6D-14, 5.2D-15, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.909863 1 As pz 14 0.883945 1 As pz - 16 0.834148 1 As py 13 0.810387 1 As py - 11 -0.259781 1 As pz 10 -0.238163 1 As py - 15 -0.153327 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.259652D-01 - MO Center= -5.3D-15, 2.7D-14, -2.6D-14, r^2= 5.1D+00 + 16 1.179524 1 As py 13 1.145925 1 As py + 17 0.381875 1 As pz 14 0.370997 1 As pz + 10 -0.336774 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.259659D-01 + MO Center= 1.6D-14, 1.1D-15, 9.8D-16, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.893031 1 As py 13 0.867593 1 As py - 17 -0.848095 1 As pz 14 -0.823937 1 As pz - 10 -0.254975 1 As py 11 0.242145 1 As pz - 15 -0.174336 1 As px 12 -0.169370 1 As px - + 15 1.238958 1 As px 12 1.203666 1 As px + 9 -0.353743 1 As px + Vector 22 Occ=0.000000D+00 E= 2.527819D-01 - MO Center= -4.8D-15, -3.7D-14, 1.7D-14, r^2= 4.3D+00 + MO Center= -1.4D-14, -1.2D-14, -2.0D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.306540 1 As s 4 -1.678771 1 As s 24 -0.692572 1 As dxx 27 -0.692572 1 As dyy 29 -0.692572 1 As dzz - + Vector 23 Occ=0.000000D+00 E= 5.153492D-01 - MO Center= -3.8D-15, -5.9D-15, -4.8D-15, r^2= 1.8D+00 + MO Center= -3.3D-16, -1.8D-16, -4.6D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.338389 1 As dyz 26 0.997548 1 As dxz - 25 0.464250 1 As dxy 22 -0.367049 1 As dyz - 20 -0.273575 1 As dxz 24 -0.196295 1 As dxx - + 24 0.909406 1 As dxx 27 -0.726253 1 As dyy + 28 -0.555252 1 As dyz 18 -0.249402 1 As dxx + 21 0.199173 1 As dyy 29 -0.183153 1 As dzz + 25 0.160922 1 As dxy 22 0.152276 1 As dyz + Vector 24 Occ=0.000000D+00 E= 5.153492D-01 - MO Center= 3.1D-17, -5.7D-16, 4.2D-16, r^2= 1.8D+00 + MO Center= 2.7D-16, -5.3D-16, -7.8D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.341004 1 As dxz 25 -0.942380 1 As dxy - 28 -0.627761 1 As dyz 20 -0.367767 1 As dxz - 19 0.258445 1 As dxy 22 0.172162 1 As dyz - + 29 0.853341 1 As dzz 27 -0.638212 1 As dyy + 25 0.620740 1 As dxy 28 0.538314 1 As dyz + 26 -0.280930 1 As dxz 23 -0.234027 1 As dzz + 24 -0.215129 1 As dxx 21 0.175028 1 As dyy + 19 -0.170236 1 As dxy + Vector 25 Occ=0.000000D+00 E= 5.153492D-01 - MO Center= -7.1D-16, -7.9D-16, -4.4D-16, r^2= 1.8D+00 + MO Center= -4.8D-19, -1.1D-16, 1.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.133444 1 As dxy 27 -0.636701 1 As dyy - 28 -0.561508 1 As dyz 26 0.483152 1 As dxz - 24 0.448744 1 As dxx 19 -0.310844 1 As dxy - 29 0.187956 1 As dzz 21 0.174613 1 As dyy - 22 0.153992 1 As dyz - + 28 1.178638 1 As dyz 25 0.978308 1 As dxy + 29 -0.499854 1 As dzz 22 -0.323238 1 As dyz + 24 0.316199 1 As dxx 19 -0.268298 1 As dxy + 27 0.183655 1 As dyy + Vector 26 Occ=0.000000D+00 E= 5.153492D-01 - MO Center= -8.6D-17, -1.1D-15, -2.6D-16, r^2= 1.8D+00 + MO Center= 3.3D-16, 2.8D-16, -1.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.853016 1 As dxy 27 0.778283 1 As dyy - 28 -0.693431 1 As dyz 24 -0.415692 1 As dxx - 29 -0.362592 1 As dzz 26 0.298528 1 As dxz - 19 -0.233937 1 As dxy 21 -0.213442 1 As dyy - 22 0.190172 1 As dyz - + 25 1.295867 1 As dxy 28 -1.012482 1 As dyz + 26 0.419802 1 As dxz 19 -0.355388 1 As dxy + 22 0.277671 1 As dyz 24 -0.254886 1 As dxx + 27 0.229997 1 As dyy + Vector 27 Occ=0.000000D+00 E= 5.153492D-01 - MO Center= -5.2D-16, -4.9D-16, 1.2D-15, r^2= 1.8D+00 + MO Center= -7.9D-17, -7.2D-18, 1.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.923842 1 As dzz 24 -0.785090 1 As dxx - 28 -0.368902 1 As dyz 23 -0.253361 1 As dzz - 18 0.215309 1 As dxx - + 26 1.688451 1 As dxz 20 -0.463053 1 As dxz + 28 0.324348 1 As dyz 25 -0.264620 1 As dxy + 29 0.164282 1 As dzz + Vector 28 Occ=0.000000D+00 E= 1.261721D+00 - MO Center= 3.5D-18, -1.3D-16, 2.0D-16, r^2= 2.4D+00 + MO Center= -9.3D-17, 1.9D-16, -2.7D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.256252 1 As s 24 -1.785430 1 As dxx 27 -1.785430 1 As dyy 29 -1.785430 1 As dzz 4 0.868881 1 As s 3 -0.620193 1 As s 2 0.194433 1 As s - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 8 9 10 - overlap 1.000 1.000 0.753 0.998 0.755 1.000 0.865 0.699 0.757 0.828 + beta 1 2 4 5 3 6 7 8 9 10 + overlap 1.000 1.000 0.896 0.950 0.918 1.000 0.766 0.808 0.650 0.803 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 22 19 - overlap 0.854 0.964 0.981 0.986 0.999 0.773 0.789 0.658 0.999 0.617 + beta 11 12 13 14 15 16 17 18 22 21 + overlap 0.798 0.710 0.844 0.787 0.999 0.689 0.707 0.906 0.999 0.984 alpha 21 22 23 24 25 26 27 28 29 - beta 19 20 26 24 23 25 27 28 29 - overlap 0.770 0.739 0.745 0.693 0.783 0.705 0.754 0.999 1.000 + beta 20 19 23 24 25 27 26 28 29 + overlap 0.858 0.845 0.893 0.886 0.815 0.908 0.918 0.999 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7523 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.80E-4 2.82E-4 2.85E-4 4.74E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.62E-2 6.90E-2 6.83E-2 6.83E-2 6.83E-2 6.83E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.66 0.67 0.68 0.68 0.68 0.68 0.11 0.0 0.0 0.0 +dft:xcrho 42 63 90 0.24 0.25 0.26 0.24 0.25 0.26 2.91E-3 0.0 0.0 0.0 +dft:tabcd 42 63 90 0.16 0.16 0.17 0.16 0.16 0.17 1.85E-3 0.0 0.0 0.0 +dft:ebf 42 63 90 4.00E-2 4.55E-2 5.10E-2 4.38E-2 4.60E-2 4.82E-2 5.36E-4 0.0 0.0 0.0 +dft:excf 42 63 90 2.60E-2 2.80E-2 2.90E-2 2.56E-2 2.70E-2 2.84E-2 3.15E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 2.50E-3 3.00E-3 1.76E-3 1.76E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.67E-5 4.98E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.44E-3 1.44E-3 1.45E-3 1.20E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 4.79E-3 4.79E-3 4.79E-3 7.99E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.66 0.67 0.68 0.68 0.68 0.68 0.11 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.25E-3 4.00E-3 3.66E-3 3.75E-3 3.79E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 9.25E-3 1.20E-2 1.26E-2 1.27E-2 1.27E-2 1.27E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.75 0.76 0.77 0.77 0.77 0.77 0.77 0.0 0.0 0.0 +dft:total 1 1 1 0.76 0.77 0.78 0.79 0.79 0.79 0.79 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.01D-04s - Task times cpu: 7.7s wall: 7.7s - - + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F T T F 0.000000 1.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -14600,12 +18070,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-L Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -14617,7 +18086,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14632,7 +18101,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -14641,17 +18110,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-L Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -14660,413 +18124,415 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 18.3 + Time prior to 1st pass: 18.3 - Time after variat. SCF: 152.8 - Time prior to 1st pass: 152.8 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2233.2520739962 -2.23D+03 1.51D-02 4.95D-02 154.0 + d= 0,ls=0.0,diis 1 -2233.2520693399 -2.23D+03 1.51D-02 4.95D-02 18.4 5.74D-03 3.67D-02 - d= 0,ls=0.0,diis 2 -2233.2672483466 -1.52D-02 2.96D-03 1.24D-03 155.2 - 3.00D-03 7.81D-04 - d= 0,ls=0.0,diis 3 -2233.2678924691 -6.44D-04 8.75D-04 2.42D-04 156.4 + d= 0,ls=0.0,diis 2 -2233.2672459786 -1.52D-02 2.96D-03 1.25D-03 18.6 + 3.00D-03 7.82D-04 + d= 0,ls=0.0,diis 3 -2233.2678925669 -6.47D-04 8.74D-04 2.42D-04 18.7 5.85D-04 2.36D-04 - d= 0,ls=0.0,diis 4 -2233.2679979448 -1.05D-04 6.39D-05 1.06D-06 157.6 - 7.59D-05 2.47D-06 - d= 0,ls=0.0,diis 5 -2233.2679985961 -6.51D-07 1.40D-05 1.28D-08 158.8 - 3.02D-05 3.91D-08 - d= 0,ls=0.0,diis 6 -2233.2679986286 -3.25D-08 2.62D-06 3.65D-10 159.9 - 4.31D-06 4.56D-09 + d= 0,ls=0.0,diis 4 -2233.2679979467 -1.05D-04 6.36D-05 1.05D-06 18.8 + 7.58D-05 2.47D-06 + d= 0,ls=0.0,diis 5 -2233.2679985944 -6.48D-07 1.39D-05 1.29D-08 18.9 + 3.01D-05 3.89D-08 + d= 0,ls=0.0,diis 6 -2233.2679986267 -3.23D-08 2.61D-06 3.64D-10 19.0 + 4.30D-06 4.55D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2233.267998628574 - One electron energy = -3110.915380972805 - Coulomb energy = 958.408125155630 - Exchange-Corr. energy = -80.760742811399 + Total DFT energy = -2233.267998626678 + One electron energy = -3110.915380375694 + Coulomb energy = 958.408124533158 + Exchange-Corr. energy = -80.760742784142 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 33.000000011326 - Total iterative time = 7.1s - + Total iterative time = 0.7s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 5 Occ=1.000000D+00 E=-4.800813D+01 - MO Center= 1.6D-17, 9.5D-18, -3.8D-18, r^2= 1.1D-02 + MO Center= 1.1D-17, -4.9D-18, -1.1D-18, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.721233 1 As px 7 0.592290 1 As py - 8 0.338247 1 As pz - + 7 0.734856 1 As py 8 0.565690 1 As pz + 6 0.354086 1 As px + Vector 6 Occ=1.000000D+00 E=-7.037251D+00 - MO Center= 4.7D-17, -7.5D-17, -4.0D-17, r^2= 1.2D-01 + MO Center= 2.0D-16, -1.1D-16, -8.8D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.148951 1 As s 2 -0.487673 1 As s - + Vector 7 Occ=1.000000D+00 E=-5.039094D+00 - MO Center= -1.9D-16, -5.7D-17, 4.7D-17, r^2= 1.3D-01 + MO Center= -2.0D-17, -1.1D-16, 3.3D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 -0.773456 1 As py 9 0.747928 1 As px - 7 -0.309603 1 As py 6 0.299384 1 As px - + 11 0.911436 1 As pz 10 -0.553381 1 As py + 8 0.364834 1 As pz 7 -0.221510 1 As py + 9 -0.196803 1 As px + Vector 8 Occ=1.000000D+00 E=-5.039094D+00 - MO Center= -2.9D-17, 5.2D-17, 9.6D-17, r^2= 1.3D-01 + MO Center= -2.8D-16, 9.6D-17, -3.2D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -0.681238 1 As pz 9 0.662446 1 As px - 10 0.522261 1 As py 8 -0.272690 1 As pz - 6 0.265167 1 As px 7 0.209053 1 As py - + 9 0.761408 1 As px 10 -0.721774 1 As py + 6 0.304780 1 As px 7 -0.288915 1 As py + 11 -0.273819 1 As pz + Vector 9 Occ=1.000000D+00 E=-5.039094D+00 - MO Center= 6.4D-17, -1.1D-16, -3.8D-17, r^2= 1.3D-01 + MO Center= 4.7D-17, -1.6D-16, -2.9D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.832794 1 As pz 10 0.551983 1 As py - 9 0.421244 1 As px 8 0.333355 1 As pz - 7 0.220951 1 As py 6 0.168618 1 As px - + 9 0.746460 1 As px 10 0.590329 1 As py + 11 0.519601 1 As pz 6 0.298797 1 As px + 7 0.236300 1 As py 8 0.207989 1 As pz + Vector 10 Occ=1.000000D+00 E=-1.563502D+00 - MO Center= -5.0D-18, 3.7D-18, 8.3D-18, r^2= 1.7D-01 + MO Center= -2.9D-16, 7.6D-17, 1.2D-18, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.596597 1 As dxz 22 -0.591809 1 As dyz - + 18 0.923563 1 As dxx 21 -0.766336 1 As dyy + 23 -0.157227 1 As dzz + Vector 11 Occ=1.000000D+00 E=-1.563502D+00 - MO Center= 8.6D-17, 2.5D-17, -1.9D-16, r^2= 1.7D-01 + MO Center= -2.1D-17, 5.7D-18, 4.1D-18, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.496556 1 As dyz 19 -0.629197 1 As dxy - 20 0.516677 1 As dxz - + 19 1.251135 1 As dxy 20 -1.133604 1 As dxz + 22 -0.295869 1 As dyz + Vector 12 Occ=1.000000D+00 E=-1.563502D+00 - MO Center= 4.8D-16, 2.6D-16, 1.9D-16, r^2= 1.7D-01 + MO Center= 1.4D-16, -1.0D-16, 5.5D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.584489 1 As dxy 22 0.554316 1 As dyz - 20 0.339616 1 As dxz - + 22 0.849675 1 As dyz 23 0.835394 1 As dzz + 21 -0.556088 1 As dyy 18 -0.279306 1 As dxx + 20 -0.214566 1 As dxz + Vector 13 Occ=1.000000D+00 E=-1.563502D+00 - MO Center= -7.2D-17, 1.3D-16, -1.5D-18, r^2= 1.7D-01 + MO Center= 6.9D-18, 5.3D-17, -1.0D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.884079 1 As dyy 18 0.808590 1 As dxx - 22 -0.202624 1 As dyz - + 22 1.377638 1 As dyz 20 -0.508188 1 As dxz + 23 -0.503328 1 As dzz 21 0.283671 1 As dyy + 18 0.219657 1 As dxx + Vector 14 Occ=1.000000D+00 E=-1.563502D+00 - MO Center= -5.6D-17, 3.3D-17, 8.4D-18, r^2= 1.7D-01 + MO Center= -1.6D-16, -5.1D-17, -7.0D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.985766 1 As dzz 18 -0.561114 1 As dxx - 21 -0.424652 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-5.477313D-01 - MO Center= 9.6D-16, -6.9D-16, -6.2D-16, r^2= 1.3D+00 + 19 1.163980 1 As dxy 20 1.160156 1 As dxz + 22 0.474915 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-5.477314D-01 + MO Center= 4.0D-16, 1.2D-15, 5.4D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.606959 1 As s 5 0.441123 1 As s 3 -0.407421 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.076136D-01 - MO Center= -1.0D-15, 2.2D-15, 2.4D-16, r^2= 2.1D+00 + + Vector 16 Occ=1.000000D+00 E=-2.076137D-01 + MO Center= -8.0D-17, 3.0D-16, 8.0D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.643976 1 As py 12 0.472857 1 As px - 10 -0.254490 1 As py 16 -0.245505 1 As py - 9 -0.186867 1 As px 15 -0.180269 1 As px - 14 -0.174997 1 As pz - - Vector 17 Occ=1.000000D+00 E=-2.076136D-01 - MO Center= 6.9D-16, 4.2D-16, -3.3D-16, r^2= 2.1D+00 + 14 0.702346 1 As pz 12 -0.307503 1 As px + 13 -0.284736 1 As py 11 -0.277557 1 As pz + 17 -0.267757 1 As pz + + Vector 17 Occ=1.000000D+00 E=-2.076137D-01 + MO Center= -4.5D-17, -2.8D-16, -2.1D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.651576 1 As px 13 -0.399209 1 As py - 14 0.291555 1 As pz 9 -0.257494 1 As px - 15 -0.248402 1 As px 10 0.157762 1 As py - 16 0.152191 1 As py - - Vector 18 Occ=1.000000D+00 E=-2.076136D-01 - MO Center= -1.3D-15, -2.3D-15, 2.4D-15, r^2= 2.1D+00 + 13 0.556735 1 As py 12 0.432204 1 As px + 14 0.414933 1 As pz 10 -0.220014 1 As py + 16 -0.212245 1 As py 9 -0.170801 1 As px + 11 -0.163976 1 As pz 15 -0.164770 1 As px + 17 -0.158186 1 As pz + + Vector 18 Occ=1.000000D+00 E=-2.076137D-01 + MO Center= -5.8D-17, 2.5D-16, 2.2D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.743838 1 As pz 13 0.307978 1 As py - 11 -0.293954 1 As pz 17 -0.283575 1 As pz - + 12 0.622547 1 As px 13 -0.527157 1 As py + 9 -0.246022 1 As px 15 -0.237335 1 As px + 10 0.208325 1 As py 16 0.200970 1 As py + Vector 19 Occ=0.000000D+00 E= 1.926031D-01 - MO Center= 7.3D-14, 7.6D-15, -5.0D-14, r^2= 4.1D+00 + MO Center= 6.0D-14, -1.9D-15, 2.7D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.108498 1 As s 4 -1.748413 1 As s 24 -0.589480 1 As dxx 27 -0.589480 1 As dyy 29 -0.589480 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.069243D-01 - MO Center= -5.2D-14, -2.2D-14, -1.2D-14, r^2= 5.5D+00 + + Vector 20 Occ=0.000000D+00 E= 2.069242D-01 + MO Center= -3.2D-14, 1.3D-14, 2.5D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.154631 1 As px 12 1.021245 1 As px - 16 0.488353 1 As py 13 0.431937 1 As py - 9 -0.280865 1 As px 17 0.263568 1 As pz - 14 0.233120 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.069243D-01 - MO Center= -1.5D-14, 3.0D-14, 7.2D-15, r^2= 5.5D+00 + 15 0.960853 1 As px 12 0.849852 1 As px + 17 -0.746876 1 As pz 14 -0.660595 1 As pz + 16 -0.400083 1 As py 13 -0.353864 1 As py + 9 -0.233728 1 As px 11 0.181678 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.069242D-01 + MO Center= -2.6D-14, -1.6D-14, -2.5D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.131208 1 As py 13 1.000528 1 As py - 15 -0.539178 1 As px 12 -0.476891 1 As px - 10 -0.275167 1 As py 17 0.266051 1 As pz - 14 0.235316 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.069243D-01 - MO Center= -5.8D-15, -1.5D-14, 5.5D-14, r^2= 5.5D+00 + 15 0.846345 1 As px 17 0.817578 1 As pz + 12 0.748573 1 As px 14 0.723129 1 As pz + 16 0.506355 1 As py 13 0.447859 1 As py + 9 -0.205874 1 As px 11 -0.198876 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.069242D-01 + MO Center= -1.4D-16, 3.7D-15, -2.1D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.225103 1 As pz 14 1.083576 1 As pz - 16 -0.350724 1 As py 13 -0.310208 1 As py - 11 -0.298007 1 As pz - - Vector 23 Occ=0.000000D+00 E= 3.755657D-01 - MO Center= -4.8D-16, 1.5D-15, -9.7D-16, r^2= 1.8D+00 + 16 1.106647 1 As py 13 0.978804 1 As py + 17 -0.644105 1 As pz 14 -0.569696 1 As pz + 10 -0.269193 1 As py 11 0.156679 1 As pz + + Vector 23 Occ=0.000000D+00 E= 3.755656D-01 + MO Center= -1.9D-16, -4.9D-16, -1.0D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.882480 1 As dyy 24 -0.736230 1 As dxx - 28 0.485346 1 As dyz 26 -0.381563 1 As dxz - 25 0.247126 1 As dxy 21 -0.220133 1 As dyy - 18 0.183651 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 3.755657D-01 - MO Center= 1.3D-15, 5.0D-17, -7.1D-16, r^2= 1.8D+00 + 28 1.737826 1 As dyz 22 -0.433497 1 As dyz + 25 0.295286 1 As dxy + + Vector 24 Occ=0.000000D+00 E= 3.755656D-01 + MO Center= 5.3D-17, -3.9D-17, -1.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.695509 1 As dxz 20 -0.422941 1 As dxz - 25 0.308885 1 As dxy 28 0.298110 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 3.755657D-01 - MO Center= 3.4D-16, -4.9D-16, 1.1D-16, r^2= 1.8D+00 + 24 1.016963 1 As dxx 29 -0.576526 1 As dzz + 27 -0.440437 1 As dyy 18 -0.253679 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 3.755656D-01 + MO Center= 8.6D-18, -4.8D-16, -2.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.546861 1 As dyz 25 0.480503 1 As dxy - 22 -0.385861 1 As dyz 24 0.368304 1 As dxx - 26 -0.268778 1 As dxz 27 -0.261234 1 As dyy - - Vector 26 Occ=0.000000D+00 E= 3.755657D-01 - MO Center= -5.5D-16, 1.2D-16, -1.4D-15, r^2= 1.8D+00 + 27 0.917415 1 As dyy 29 -0.841058 1 As dzz + 21 -0.228847 1 As dyy 23 0.209800 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 3.755656D-01 + MO Center= -3.0D-16, -2.6D-16, 6.0D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.992520 1 As dzz 24 -0.573629 1 As dxx - 27 -0.418891 1 As dyy 25 0.346627 1 As dxy - 23 -0.247582 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 3.755657D-01 - MO Center= -8.0D-16, -9.6D-16, 7.9D-17, r^2= 1.8D+00 + 25 1.740244 1 As dxy 19 -0.434100 1 As dxy + 28 -0.298743 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 3.755656D-01 + MO Center= -1.2D-16, -1.5D-17, -2.8D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.618363 1 As dxy 28 -0.622226 1 As dyz - 19 -0.403697 1 As dxy 26 -0.170414 1 As dxz - 22 0.155213 1 As dyz 29 -0.153878 1 As dzz - + 26 1.764397 1 As dxz 20 -0.440125 1 As dxz + Vector 28 Occ=0.000000D+00 E= 1.213032D+00 - MO Center= -5.8D-16, -4.0D-16, -2.1D-17, r^2= 2.5D+00 + MO Center= -2.3D-16, 3.9D-16, -5.2D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.437924 1 As s 24 -1.819632 1 As dxx 27 -1.819632 1 As dyy 29 -1.819632 1 As dzz 4 0.784570 1 As s 3 -0.621964 1 As s 2 0.181147 1 As s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 5 Occ=1.000000D+00 E=-4.800365D+01 - MO Center= -1.7D-18, -7.9D-18, -9.7D-17, r^2= 1.1D-02 + MO Center= 4.5D-18, 4.6D-18, -8.6D-18, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.966232 1 As pz 6 -0.219130 1 As px - + 6 0.969861 1 As px 7 0.168521 1 As py + Vector 6 Occ=1.000000D+00 E=-7.032176D+00 - MO Center= 1.5D-16, 5.5D-17, -8.5D-17, r^2= 1.2D-01 + MO Center= 2.0D-16, -2.0D-17, -5.9D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.147443 1 As s 2 -0.488196 1 As s - + Vector 7 Occ=1.000000D+00 E=-5.032488D+00 - MO Center= -1.6D-17, 2.0D-16, -1.5D-16, r^2= 1.3D-01 + MO Center= -1.2D-16, -1.3D-16, -1.3D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.868069 1 As px 10 -0.630320 1 As py - 6 0.347389 1 As px 7 -0.252245 1 As py - 11 -0.166060 1 As pz - + 11 0.970682 1 As pz 9 0.453322 1 As px + 8 0.388453 1 As pz 6 0.181413 1 As px + 10 0.175214 1 As py + Vector 8 Occ=1.000000D+00 E=-5.032488D+00 - MO Center= -1.6D-16, -9.1D-17, 5.4D-17, r^2= 1.3D-01 + MO Center= -2.0D-16, 2.0D-16, 2.1D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.881745 1 As py 9 0.603712 1 As px - 7 0.352861 1 As py 6 0.241597 1 As px - 11 -0.191003 1 As pz - + 9 0.807613 1 As px 10 0.547388 1 As py + 11 -0.475974 1 As pz 6 0.323195 1 As px + 7 0.219057 1 As py 8 -0.190478 1 As pz + Vector 9 Occ=1.000000D+00 E=-5.032488D+00 - MO Center= 2.3D-17, 6.6D-17, -1.2D-16, r^2= 1.3D-01 + MO Center= 9.7D-18, 3.1D-16, 5.6D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.055635 1 As pz 8 0.422450 1 As pz - 9 0.245788 1 As px - + 10 0.920918 1 As py 9 -0.566289 1 As px + 7 0.368538 1 As py 6 -0.226621 1 As px + Vector 10 Occ=1.000000D+00 E=-1.551901D+00 - MO Center= -3.1D-17, 1.6D-17, 1.8D-16, r^2= 1.6D-01 + MO Center= -3.5D-17, -1.6D-16, -2.9D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.711217 1 As dxz - + 18 0.942645 1 As dxx 21 -0.738596 1 As dyy + 23 -0.204049 1 As dzz + Vector 11 Occ=1.000000D+00 E=-1.551901D+00 - MO Center= -1.8D-19, -4.8D-17, -1.8D-17, r^2= 1.6D-01 + MO Center= -4.3D-17, -5.7D-17, -4.3D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.708648 1 As dyz 19 0.174534 1 As dxy - + 23 0.918612 1 As dzz 21 -0.629615 1 As dyy + 19 -0.452840 1 As dxy 20 -0.320401 1 As dxz + 18 -0.288997 1 As dxx + Vector 12 Occ=1.000000D+00 E=-1.551901D+00 - MO Center= 1.1D-16, 1.6D-16, -2.0D-17, r^2= 1.6D-01 + MO Center= 1.1D-16, 1.5D-17, 1.4D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.704001 1 As dxy 22 -0.179588 1 As dyz - + 19 1.331702 1 As dxy 20 0.903730 1 As dxz + 23 0.307878 1 As dzz 22 -0.265025 1 As dyz + 21 -0.207298 1 As dyy + Vector 13 Occ=1.000000D+00 E=-1.551901D+00 - MO Center= -2.3D-17, -2.7D-17, 1.5D-17, r^2= 1.6D-01 + MO Center= -7.8D-17, 7.1D-17, -1.0D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.933506 1 As dyy 18 -0.757805 1 As dxx - 23 -0.175701 1 As dzz - + 22 1.475644 1 As dyz 19 0.651551 1 As dxy + 20 -0.583874 1 As dxz + Vector 14 Occ=1.000000D+00 E=-1.551901D+00 - MO Center= -3.3D-17, -1.7D-17, 2.5D-17, r^2= 1.6D-01 + MO Center= 1.1D-16, 4.1D-17, -1.8D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.976516 1 As dzz 18 -0.641027 1 As dxx - 21 -0.335490 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-3.851089D-01 - MO Center= 1.7D-15, -7.5D-16, -5.1D-16, r^2= 1.3D+00 + 20 1.302204 1 As dxz 22 0.838861 1 As dyz + 19 -0.743255 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-3.851090D-01 + MO Center= 5.7D-16, 6.7D-16, 2.8D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646478 1 As s 5 0.455031 1 As s 3 -0.434829 1 As s - - Vector 16 Occ=0.000000D+00 E=-6.418123D-02 - MO Center= 8.9D-16, 2.3D-15, -8.7D-16, r^2= 2.7D+00 + + Vector 16 Occ=0.000000D+00 E=-6.418115D-02 + MO Center= 9.1D-16, -1.6D-15, 7.7D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.596606 1 As px 15 -0.457033 1 As px - 9 -0.251773 1 As px 14 -0.245093 1 As pz - 17 0.187755 1 As pz - - Vector 17 Occ=0.000000D+00 E=-6.418123D-02 - MO Center= 9.8D-16, -4.4D-16, 3.7D-16, r^2= 2.7D+00 + 13 0.643088 1 As py 16 -0.492639 1 As py + 10 -0.271388 1 As py + + Vector 17 Occ=0.000000D+00 E=-6.418115D-02 + MO Center= 1.0D-16, -4.0D-16, -3.0D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.589490 1 As pz 17 -0.451582 1 As pz - 11 -0.248770 1 As pz 12 0.240587 1 As px - 15 -0.184303 1 As px - - Vector 18 Occ=0.000000D+00 E=-6.418123D-02 - MO Center= -4.1D-15, 3.5D-15, 2.2D-15, r^2= 2.7D+00 + 14 0.591145 1 As pz 17 -0.452848 1 As pz + 12 0.256814 1 As px 11 -0.249468 1 As pz + 15 -0.196733 1 As px + + Vector 18 Occ=0.000000D+00 E=-6.418115D-02 + MO Center= -3.2D-16, -2.0D-16, 3.3D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.636629 1 As py 16 -0.487694 1 As py - 10 -0.268663 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.938641D-01 - MO Center= 6.5D-15, -1.1D-16, -3.4D-16, r^2= 4.9D+00 + 12 0.591017 1 As px 15 -0.452750 1 As px + 14 -0.254852 1 As pz 9 -0.249414 1 As px + 17 0.195230 1 As pz + + Vector 19 Occ=0.000000D+00 E= 1.938647D-01 + MO Center= 1.1D-15, 6.2D-15, -4.6D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.238387 1 As px 15 1.221145 1 As px - 9 -0.352814 1 As px - - Vector 20 Occ=0.000000D+00 E= 1.938641D-01 - MO Center= -2.0D-16, -1.2D-16, -6.1D-15, r^2= 4.9D+00 + 13 1.196039 1 As py 16 1.179388 1 As py + 10 -0.340750 1 As py 12 0.315307 1 As px + 15 0.310917 1 As px + + Vector 20 Occ=0.000000D+00 E= 1.938647D-01 + MO Center= 5.4D-18, -1.2D-16, -7.2D-17, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.238480 1 As pz 17 1.221237 1 As pz - 11 -0.352841 1 As pz - - Vector 21 Occ=0.000000D+00 E= 1.938641D-01 - MO Center= 5.4D-16, -1.1D-14, 1.8D-16, r^2= 4.9D+00 + 12 1.198845 1 As px 15 1.182155 1 As px + 9 -0.341549 1 As px 13 -0.314548 1 As py + 16 -0.310169 1 As py + + Vector 21 Occ=0.000000D+00 E= 1.938647D-01 + MO Center= -6.4D-17, -3.1D-16, -4.3D-15, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.239154 1 As py 16 1.221901 1 As py - 10 -0.353033 1 As py - + 14 1.236710 1 As pz 17 1.219492 1 As pz + 11 -0.352336 1 As pz + Vector 22 Occ=0.000000D+00 E= 2.389879D-01 - MO Center= -6.7D-15, 1.1D-14, 6.8D-15, r^2= 4.3D+00 + MO Center= -1.9D-15, -5.7D-15, 3.7D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.365953 1 As s 4 -1.661897 1 As s 24 -0.726672 1 As dxx 27 -0.726672 1 As dyy 29 -0.726672 1 As dzz - + Vector 23 Occ=0.000000D+00 E= 4.947508D-01 - MO Center= 1.6D-15, -1.0D-15, -2.3D-15, r^2= 1.8D+00 + MO Center= 3.6D-16, 6.8D-16, 5.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.877903 1 As dyz 29 -0.722308 1 As dzz - 25 -0.682378 1 As dxy 26 -0.535225 1 As dxz - 24 0.463033 1 As dxx 27 0.259275 1 As dyy - 22 -0.208580 1 As dyz 23 0.171612 1 As dzz - 19 0.162125 1 As dxy - + 27 0.993775 1 As dyy 29 -0.518376 1 As dzz + 24 -0.475399 1 As dxx 25 0.287473 1 As dxy + 28 0.278728 1 As dyz 21 -0.236109 1 As dyy + Vector 24 Occ=0.000000D+00 E= 4.947508D-01 - MO Center= 8.4D-16, 5.5D-16, 2.4D-16, r^2= 1.8D+00 + MO Center= 1.2D-16, 1.4D-16, -5.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.363107 1 As dxz 28 0.529737 1 As dyz - 25 -0.506908 1 As dxy 27 -0.474351 1 As dyy - 24 0.358479 1 As dxx 20 -0.323859 1 As dxz - + 24 0.851826 1 As dxx 29 -0.762806 1 As dzz + 25 0.693108 1 As dxy 18 -0.202384 1 As dxx + 23 0.181234 1 As dzz 19 -0.164674 1 As dxy + Vector 25 Occ=0.000000D+00 E= 4.947508D-01 - MO Center= 5.9D-16, -1.2D-15, 1.4D-15, r^2= 1.8D+00 + MO Center= -2.0D-16, 3.5D-16, -8.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.257961 1 As dyz 25 0.970544 1 As dxy - 26 -0.408366 1 As dxz 29 0.334895 1 As dzz - 27 -0.327036 1 As dyy 22 -0.298877 1 As dyz - 19 -0.230590 1 As dxy - + 28 1.676854 1 As dyz 22 -0.398401 1 As dyz + 25 0.389180 1 As dxy 29 0.208087 1 As dzz + 27 -0.189071 1 As dyy + Vector 26 Occ=0.000000D+00 E= 4.947508D-01 - MO Center= -8.9D-16, -2.3D-15, -7.1D-16, r^2= 1.8D+00 + MO Center= -2.6D-16, 6.5D-17, -9.0D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.923808 1 As dxy 24 0.787198 1 As dxx - 28 -0.636766 1 As dyz 29 -0.446824 1 As dzz - 27 -0.340374 1 As dyy 19 -0.219486 1 As dxy - 18 -0.187029 1 As dxx 22 0.151288 1 As dyz - + 26 1.759970 1 As dxz 20 -0.418149 1 As dxz + Vector 27 Occ=0.000000D+00 E= 4.947508D-01 - MO Center= -1.1D-15, -1.8D-16, 8.4D-16, r^2= 1.8D+00 + MO Center= -1.2D-15, 1.0D-15, 9.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.904420 1 As dxz 25 0.782017 1 As dxy - 27 0.726729 1 As dyy 29 -0.442959 1 As dzz - 28 0.300418 1 As dyz 24 -0.283770 1 As dxx - 20 -0.214880 1 As dxz 19 -0.185798 1 As dxy - 21 -0.172662 1 As dyy - + 25 1.550711 1 As dxy 28 -0.485756 1 As dyz + 29 0.385975 1 As dzz 19 -0.368431 1 As dxy + 24 -0.292701 1 As dxx + Vector 28 Occ=0.000000D+00 E= 1.167218D+00 - MO Center= -6.9D-17, 6.7D-18, -3.6D-16, r^2= 2.3D+00 + MO Center= 1.8D-16, -7.5D-17, 1.2D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.204183 1 As s 24 -1.781525 1 As dxx @@ -15074,46 +18540,149 @@ set dft:direct F 4 0.917670 1 As s 3 -0.547840 1 As s 2 0.193798 1 As s 18 -0.174138 1 As dxx 21 -0.174138 1 As dyy 23 -0.174138 1 As dzz - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 8 9 10 - overlap 1.000 1.000 0.978 0.814 0.798 1.000 0.947 0.842 0.863 0.907 + beta 1 2 3 5 4 6 8 9 7 10 + overlap 1.000 1.000 0.874 0.735 0.837 1.000 0.761 0.954 0.804 0.995 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 18 16 17 22 19 - overlap 0.820 0.867 0.985 0.994 1.000 0.757 0.588 0.817 0.997 0.891 + beta 14 11 13 12 15 18 17 18 22 20 + overlap 0.901 0.827 0.731 0.819 1.000 0.654 0.696 0.704 0.997 0.786 alpha 21 22 23 24 25 26 27 28 29 - beta 21 20 27 27 25 23 26 28 29 - overlap 0.879 0.937 0.583 0.689 0.836 0.719 0.721 0.997 1.000 + beta 21 19 25 24 23 27 26 28 29 + overlap 0.657 0.850 0.983 0.855 0.896 0.909 0.997 0.997 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7515 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.82E-4 2.86E-4 2.88E-4 4.80E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.45E-2 6.80E-2 6.81E-2 6.81E-2 6.81E-2 6.81E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.66 0.67 0.67 0.67 0.67 0.67 0.11 0.0 0.0 0.0 +dft:xcrho 42 63 90 0.24 0.25 0.26 0.25 0.25 0.26 2.86E-3 0.0 0.0 0.0 +dft:tabcd 42 63 90 0.15 0.16 0.17 0.16 0.16 0.17 1.90E-3 0.0 0.0 0.0 +dft:ebf 42 63 90 4.40E-2 4.77E-2 5.10E-2 4.57E-2 4.59E-2 4.62E-2 5.13E-4 0.0 0.0 0.0 +dft:excf 42 63 90 2.40E-2 2.67E-2 3.10E-2 2.55E-2 2.70E-2 2.84E-2 3.16E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 1.77E-3 1.77E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.39E-5 4.60E-5 5.03E-5 8.38E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.45E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.00E-3 5.00E-3 5.09E-3 5.09E-3 5.09E-3 8.49E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.66 0.67 0.67 0.67 0.67 0.67 0.11 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.50E-3 5.00E-3 3.68E-3 3.77E-3 3.80E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.75E-3 1.30E-2 1.27E-2 1.27E-2 1.27E-2 1.27E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.75 0.75 0.76 0.76 0.76 0.76 0.76 0.0 0.0 0.0 +dft:total 1 1 1 0.76 0.77 0.78 0.78 0.78 0.78 0.78 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s - Task times cpu: 7.8s wall: 7.8s - - + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.540000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F T T F 0.000000 1.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -15131,12 +18700,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -15148,7 +18717,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15163,7 +18732,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15172,18 +18741,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.54000002 Hartree-Fock Exchange - 1.00000000 M06-2X Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -15192,221 +18755,233 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 19.1 + Time prior to 1st pass: 19.1 - Time after variat. SCF: 160.6 - Time prior to 1st pass: 160.6 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2233.3809885553 -2.23D+03 1.27D-02 1.94D-01 161.8 + d= 0,ls=0.0,diis 1 -2233.3809850588 -2.23D+03 1.27D-02 1.94D-01 19.2 3.51D-03 1.79D-01 - d= 0,ls=0.0,diis 2 -2233.3948043822 -1.38D-02 1.26D-03 9.50D-04 162.9 + d= 0,ls=0.0,diis 2 -2233.3948017727 -1.38D-02 1.26D-03 9.51D-04 19.3 3.00D-03 8.19D-04 - d= 0,ls=0.0,diis 3 -2233.3953732595 -5.69D-04 6.55D-04 7.66D-05 164.1 + d= 0,ls=0.0,diis 3 -2233.3953715486 -5.70D-04 6.55D-04 7.65D-05 19.4 3.23D-04 5.86D-05 - d= 0,ls=0.0,diis 4 -2233.3954185569 -4.53D-05 1.14D-04 3.23D-06 165.3 + d= 0,ls=0.0,diis 4 -2233.3954168160 -4.53D-05 1.14D-04 3.23D-06 19.6 2.34D-04 3.81D-06 - d= 0,ls=0.0,diis 5 -2233.3954215291 -2.97D-06 8.77D-06 1.01D-08 166.4 + d= 0,ls=0.0,diis 5 -2233.3954197859 -2.97D-06 8.79D-06 1.01D-08 19.7 2.05D-05 2.38D-08 - d= 0,ls=0.0,diis 6 -2233.3954215468 -1.77D-08 1.11D-06 2.20D-10 167.6 - 2.30D-07 2.64D-11 + d= 0,ls=0.0,diis 6 -2233.3954198036 -1.77D-08 1.11D-06 2.19D-10 19.8 + 2.30D-07 2.62D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2233.395421546808 - One electron energy = -3111.114513202133 - Coulomb energy = 958.619645491447 - Exchange-Corr. energy = -80.900553836122 + Total DFT energy = -2233.395419803639 + One electron energy = -3111.114513643396 + Coulomb energy = 958.619645945607 + Exchange-Corr. energy = -80.900552105850 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 33.000000011150 - Total iterative time = 7.0s - + Total iterative time = 0.7s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 5 Occ=1.000000D+00 E=-4.898034D+01 - MO Center= -3.1D-17, -2.8D-18, 1.7D-17, r^2= 1.1D-02 + MO Center= 1.2D-17, 4.7D-18, 7.9D-18, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.933979 1 As px 7 0.294549 1 As py - 8 -0.163407 1 As pz - + 6 0.842388 1 As px 8 0.438347 1 As pz + 7 0.289849 1 As py + Vector 6 Occ=1.000000D+00 E=-7.314345D+00 - MO Center= 6.1D-17, -9.0D-18, 3.4D-17, r^2= 1.2D-01 + MO Center= -7.5D-17, 6.5D-18, -2.5D-16, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.132873 1 As s 2 -0.488815 1 As s - + Vector 7 Occ=1.000000D+00 E=-5.365100D+00 - MO Center= -2.0D-17, -1.1D-16, -1.7D-16, r^2= 1.3D-01 + MO Center= 2.0D-17, -1.0D-16, 2.1D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.073186 1 As pz 8 0.429256 1 As pz - + 10 0.790143 1 As py 11 -0.741446 1 As pz + 7 0.316043 1 As py 8 -0.296565 1 As pz + Vector 8 Occ=1.000000D+00 E=-5.365100D+00 - MO Center= -1.9D-16, 6.9D-17, -9.3D-17, r^2= 1.3D-01 + MO Center= 9.5D-17, -4.9D-17, -3.5D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.882693 1 As py 9 -0.610450 1 As px - 7 0.353062 1 As py 6 -0.244169 1 As px - 11 -0.152116 1 As pz - + 9 1.065726 1 As px 6 0.426272 1 As px + 11 -0.162582 1 As pz + Vector 9 Occ=1.000000D+00 E=-5.365100D+00 - MO Center= 8.4D-17, -1.6D-17, -1.7D-16, r^2= 1.3D-01 + MO Center= 6.3D-17, 2.3D-16, -1.1D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.892156 1 As px 10 0.615569 1 As py - 6 0.356847 1 As px 7 0.246217 1 As py - + 11 0.773796 1 As pz 10 0.733402 1 As py + 8 0.309505 1 As pz 7 0.293348 1 As py + 9 0.195697 1 As px + Vector 10 Occ=1.000000D+00 E=-1.840268D+00 - MO Center= 9.0D-17, 5.0D-17, 2.6D-17, r^2= 1.6D-01 + MO Center= 2.8D-17, 1.1D-16, -8.4D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.037886 1 As dyz 18 -0.766103 1 As dxx - 21 0.495727 1 As dyy 23 0.270376 1 As dzz - 20 0.239915 1 As dxz - + 19 1.238247 1 As dxy 22 -1.004694 1 As dyz + 20 -0.619355 1 As dxz + Vector 11 Occ=1.000000D+00 E=-1.840268D+00 - MO Center= -1.4D-16, 2.6D-17, 2.8D-16, r^2= 1.6D-01 + MO Center= -1.8D-16, 2.0D-17, -7.0D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.101591 1 As dyz 20 1.078473 1 As dxz - 19 0.390489 1 As dxy 18 -0.373242 1 As dxx - 21 0.205637 1 As dyy 23 0.167605 1 As dzz - + 18 0.767473 1 As dxx 22 -0.709233 1 As dyz + 21 -0.700101 1 As dyy 19 -0.493267 1 As dxy + 20 -0.186412 1 As dxz + Vector 12 Occ=1.000000D+00 E=-1.840268D+00 - MO Center= -5.6D-17, 1.5D-18, -9.5D-17, r^2= 1.6D-01 + MO Center= -8.6D-17, -5.8D-17, 1.2D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.232881 1 As dxz 22 0.797972 1 As dyz - 18 0.491352 1 As dxx 21 -0.260606 1 As dyy - 19 0.257943 1 As dxy 23 -0.230746 1 As dzz - + 22 1.195011 1 As dyz 20 -0.724156 1 As dxz + 19 0.691420 1 As dxy 21 -0.365204 1 As dyy + 18 0.354230 1 As dxx + Vector 13 Occ=1.000000D+00 E=-1.840268D+00 - MO Center= 1.1D-16, -3.9D-17, 1.4D-17, r^2= 1.6D-01 + MO Center= -1.0D-16, -9.5D-17, 1.8D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.650990 1 As dxy 20 -0.453343 1 As dxz - + 23 0.965457 1 As dzz 18 -0.490203 1 As dxx + 21 -0.475254 1 As dyy 20 -0.299388 1 As dxz + 19 -0.242571 1 As dxy + Vector 14 Occ=1.000000D+00 E=-1.840268D+00 - MO Center= 1.0D-17, 2.4D-17, 1.0D-16, r^2= 1.6D-01 + MO Center= -3.2D-17, -1.3D-16, -2.2D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.910098 1 As dzz 21 -0.790717 1 As dyy - + 20 1.384224 1 As dxz 19 0.796863 1 As dxy + 21 -0.359743 1 As dyy 23 0.213796 1 As dzz + Vector 15 Occ=1.000000D+00 E=-6.669172D-01 - MO Center= -1.7D-15, 8.6D-17, -1.4D-17, r^2= 1.3D+00 + MO Center= -9.6D-16, 2.2D-16, 2.6D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.615156 1 As s 5 0.430348 1 As s 3 -0.405921 1 As s - + Vector 16 Occ=1.000000D+00 E=-2.852751D-01 - MO Center= 2.3D-15, -4.6D-16, -9.4D-17, r^2= 2.1D+00 + MO Center= -6.2D-16, -2.1D-16, -8.4D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.818672 1 As px 9 -0.323860 1 As px - 15 -0.308916 1 As px - + 14 0.817088 1 As pz 11 -0.323234 1 As pz + 17 -0.308318 1 As pz + Vector 17 Occ=1.000000D+00 E=-2.852751D-01 - MO Center= -4.5D-16, -1.9D-15, 3.3D-16, r^2= 2.1D+00 + MO Center= -6.9D-17, -3.4D-16, 1.5D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.786005 1 As pz 11 -0.310937 1 As pz - 17 -0.296590 1 As pz 13 -0.233214 1 As py - + 13 0.787923 1 As py 10 -0.311696 1 As py + 16 -0.297313 1 As py 12 0.216449 1 As px + Vector 18 Occ=1.000000D+00 E=-2.852751D-01 - MO Center= -1.6D-15, -2.5D-15, -4.6D-15, r^2= 2.1D+00 + MO Center= 1.3D-16, -9.9D-16, 1.3D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.785174 1 As py 10 -0.310609 1 As py - 16 -0.296276 1 As py 14 0.232194 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.244548D-01 - MO Center= -5.2D-15, -3.2D-14, 3.0D-14, r^2= 5.5D+00 + 12 0.790531 1 As px 9 -0.312728 1 As px + 15 -0.298297 1 As px 13 -0.217719 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.244549D-01 + MO Center= 5.4D-15, 1.3D-13, 3.3D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.921592 1 As py 17 -0.878461 1 As pz - 13 0.813663 1 As py 14 -0.775583 1 As pz - 10 -0.224081 1 As py 11 0.213594 1 As pz - - Vector 20 Occ=0.000000D+00 E= 2.244548D-01 - MO Center= -1.7D-13, 7.4D-14, 4.9D-14, r^2= 5.5D+00 + 16 1.243195 1 As py 13 1.097602 1 As py + 17 0.307453 1 As pz 10 -0.302278 1 As py + 14 0.271446 1 As pz + + Vector 20 Occ=0.000000D+00 E= 2.244549D-01 + MO Center= -1.1D-14, 2.5D-15, -8.3D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.141377 1 As px 12 1.007708 1 As px - 16 -0.487186 1 As py 13 -0.430130 1 As py - 17 -0.320194 1 As pz 14 -0.282696 1 As pz - 9 -0.277521 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.244548D-01 - MO Center= -2.4D-14, -3.2D-14, -3.7D-14, r^2= 5.5D+00 + 15 1.004673 1 As px 12 0.887013 1 As px + 17 0.762015 1 As pz 14 0.672774 1 As pz + 9 -0.244282 1 As px 16 -0.229307 1 As py + 13 -0.202452 1 As py 11 -0.185281 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.244549D-01 + MO Center= -1.7D-13, -4.5D-14, 2.1D-13, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.876583 1 As pz 14 0.773925 1 As pz - 16 0.745610 1 As py 13 0.658290 1 As py - 15 0.564167 1 As px 12 0.498096 1 As px - 11 -0.213138 1 As pz 10 -0.181292 1 As py - + 17 0.983576 1 As pz 14 0.868387 1 As pz + 15 -0.794162 1 As px 12 -0.701156 1 As px + 11 -0.239152 1 As pz 16 -0.210953 1 As py + 9 0.193097 1 As px 13 -0.186248 1 As py + Vector 22 Occ=0.000000D+00 E= 2.266793D-01 - MO Center= 2.0D-13, -9.2D-15, -4.2D-14, r^2= 4.2D+00 + MO Center= 1.7D-13, -9.0D-14, -2.3D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.176419 1 As s 4 -1.734324 1 As s 24 -0.624111 1 As dxx 27 -0.624111 1 As dyy 29 -0.624111 1 As dzz - + Vector 23 Occ=0.000000D+00 E= 4.376817D-01 - MO Center= 6.0D-16, 3.3D-16, -9.7D-17, r^2= 1.8D+00 + MO Center= -1.3D-15, 3.1D-16, -5.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.735049 1 As dxy 19 -0.421181 1 As dxy - 28 -0.334909 1 As dyz - + 28 1.180866 1 As dyz 24 0.685030 1 As dxx + 27 -0.536995 1 As dyy 26 0.411868 1 As dxz + 22 -0.286654 1 As dyz 18 -0.166290 1 As dxx + Vector 24 Occ=0.000000D+00 E= 4.376817D-01 - MO Center= 9.9D-16, 1.4D-15, 4.3D-15, r^2= 1.8D+00 + MO Center= 6.4D-16, 6.0D-16, -2.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.702476 1 As dyz 22 -0.413274 1 As dyz - 25 0.312649 1 As dxy 27 -0.206879 1 As dyy - + 27 0.828574 1 As dyy 29 -0.786790 1 As dzz + 26 0.594740 1 As dxz 28 0.392710 1 As dyz + 21 -0.201135 1 As dyy 23 0.190992 1 As dzz + Vector 25 Occ=0.000000D+00 E= 4.376817D-01 - MO Center= -3.4D-16, -8.9D-17, 6.0D-16, r^2= 1.8D+00 + MO Center= 5.5D-16, 2.2D-15, 3.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.892362 1 As dzz 24 0.855629 1 As dxx - 26 -0.252484 1 As dxz 23 0.216620 1 As dzz - 18 -0.207703 1 As dxx - + 25 1.527162 1 As dxy 28 -0.677378 1 As dyz + 19 -0.370717 1 As dxy 24 0.325165 1 As dxx + 29 -0.199202 1 As dzz 22 0.164433 1 As dyz + Vector 26 Occ=0.000000D+00 E= 4.376817D-01 - MO Center= -5.1D-16, 2.3D-15, -2.1D-16, r^2= 1.8D+00 + MO Center= 1.6D-16, -3.9D-16, -1.8D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.997055 1 As dyy 24 -0.529641 1 As dxx - 29 -0.467414 1 As dzz 28 0.334009 1 As dyz - 21 -0.242034 1 As dyy - + 26 1.246189 1 As dxz 28 -0.928065 1 As dyz + 25 -0.676588 1 As dxy 20 -0.302511 1 As dxz + 24 0.273168 1 As dxx 27 -0.226643 1 As dyy + 22 0.225287 1 As dyz 19 0.164241 1 As dxy + Vector 27 Occ=0.000000D+00 E= 4.376817D-01 - MO Center= 5.0D-16, -2.3D-17, -3.6D-16, r^2= 1.8D+00 + MO Center= 2.7D-15, -7.1D-16, -1.1D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.747008 1 As dxz 20 -0.424084 1 As dxz - 24 0.154399 1 As dxx - + 26 1.018471 1 As dxz 24 -0.625639 1 As dxx + 29 0.599993 1 As dzz 25 0.572172 1 As dxy + 28 0.509468 1 As dyz 20 -0.247233 1 As dxz + 18 0.151873 1 As dxx + Vector 28 Occ=0.000000D+00 E= 1.272226D+00 - MO Center= 6.8D-17, 7.4D-17, 6.7D-17, r^2= 2.5D+00 + MO Center= -5.0D-17, -1.1D-16, -3.0D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.385642 1 As s 24 -1.816069 1 As dxx @@ -15414,186 +18989,190 @@ set dft:direct F 4 0.839850 1 As s 3 -0.574421 1 As s 2 0.192633 1 As s 18 -0.173803 1 As dxx 21 -0.173803 1 As dyy 23 -0.173803 1 As dzz - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 5 Occ=1.000000D+00 E=-4.897333D+01 - MO Center= -4.3D-17, -2.7D-17, -1.4D-17, r^2= 1.1D-02 + MO Center= 7.5D-18, -1.3D-17, 6.4D-18, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.939333 1 As px 8 0.309128 1 As pz - + 7 0.969863 1 As py 8 -0.173815 1 As pz + Vector 6 Occ=1.000000D+00 E=-7.305171D+00 - MO Center= -1.1D-16, 4.7D-17, -6.3D-17, r^2= 1.2D-01 + MO Center= -1.0D-16, -1.6D-17, -1.9D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.130832 1 As s 2 -0.489479 1 As s - + Vector 7 Occ=1.000000D+00 E=-5.352997D+00 - MO Center= 1.4D-16, 4.4D-17, 2.5D-17, r^2= 1.3D-01 + MO Center= -9.7D-17, 1.1D-16, 2.3D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.824907 1 As px 10 0.673684 1 As py - 6 0.329927 1 As px 7 0.269445 1 As py - 11 -0.206908 1 As pz - + 11 0.894125 1 As pz 10 -0.487731 1 As py + 9 0.373887 1 As px 8 0.357611 1 As pz + 7 -0.195071 1 As py + Vector 8 Occ=1.000000D+00 E=-5.352997D+00 - MO Center= -6.9D-17, 1.7D-16, 1.2D-16, r^2= 1.3D-01 + MO Center= 5.4D-17, -6.9D-17, -1.3D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.845736 1 As pz 10 0.614686 1 As py - 8 0.338258 1 As pz 9 -0.289868 1 As px - 7 0.245848 1 As py - + 9 0.799646 1 As px 10 0.730473 1 As py + 6 0.319824 1 As px 7 0.292158 1 As py + Vector 9 Occ=1.000000D+00 E=-5.352997D+00 - MO Center= -1.4D-17, 8.9D-17, 1.1D-16, r^2= 1.3D-01 + MO Center= -3.6D-17, -8.9D-17, 3.6D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.647342 1 As pz 9 0.642368 1 As px - 10 -0.587745 1 As py 8 0.258909 1 As pz - 6 0.256920 1 As px 7 -0.235073 1 As py - + 10 -0.636914 1 As py 9 0.630798 1 As px + 11 -0.611201 1 As pz 7 -0.254738 1 As py + 6 0.252292 1 As px 8 -0.244454 1 As pz + Vector 10 Occ=1.000000D+00 E=-1.830650D+00 - MO Center= -3.5D-17, 6.8D-17, -9.0D-17, r^2= 1.6D-01 + MO Center= 6.0D-17, 1.9D-17, 1.1D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.978815 1 As dxx 21 -0.569241 1 As dyy - 23 -0.409573 1 As dzz 22 0.260182 1 As dyz - + 21 0.891118 1 As dyy 18 -0.711784 1 As dxx + 19 -0.415076 1 As dxy 20 -0.357759 1 As dxz + 23 -0.179335 1 As dzz + Vector 11 Occ=1.000000D+00 E=-1.830650D+00 - MO Center= 1.8D-17, -9.9D-18, -2.0D-17, r^2= 1.6D-01 + MO Center= 7.4D-18, -2.6D-17, 2.0D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.665663 1 As dyz 21 0.214219 1 As dyy - 20 -0.196686 1 As dxz - + 20 1.315543 1 As dxz 19 -0.991819 1 As dxy + 22 0.399979 1 As dyz 23 -0.176042 1 As dzz + Vector 12 Occ=1.000000D+00 E=-1.830650D+00 - MO Center= 3.2D-17, -8.2D-18, -7.8D-17, r^2= 1.6D-01 + MO Center= -7.1D-17, -3.5D-17, -2.0D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.684214 1 As dxz 19 0.296667 1 As dxy - + 23 0.924207 1 As dzz 18 -0.680218 1 As dxx + 20 0.408121 1 As dxz 21 -0.243989 1 As dyy + 22 0.184920 1 As dyz + Vector 13 Occ=1.000000D+00 E=-1.830650D+00 - MO Center= -7.6D-17, -9.0D-18, -4.8D-18, r^2= 1.6D-01 + MO Center= 1.9D-16, 1.3D-16, 1.1D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.520268 1 As dxy 23 -0.380440 1 As dzz - 21 0.317775 1 As dyy 20 -0.302867 1 As dxz - 22 -0.255443 1 As dyz - + 19 1.336981 1 As dxy 20 0.786164 1 As dxz + 22 0.389856 1 As dyz 21 0.354464 1 As dyy + 23 -0.268043 1 As dzz + Vector 14 Occ=1.000000D+00 E=-1.830650D+00 - MO Center= -1.0D-17, 3.3D-17, -5.0D-18, r^2= 1.6D-01 + MO Center= 1.8D-17, -4.8D-17, -2.6D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.815674 1 As dzz 19 0.744180 1 As dxy - 21 -0.715909 1 As dyy 22 0.193992 1 As dyz - + 22 1.618608 1 As dyz 20 -0.569403 1 As dxz + Vector 15 Occ=1.000000D+00 E=-4.530558D-01 - MO Center= -8.5D-16, 2.6D-16, 1.9D-16, r^2= 1.3D+00 + MO Center= -6.0D-16, -1.3D-16, 3.6D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.576503 1 As s 5 0.551049 1 As s 3 -0.421165 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.163879D-02 - MO Center= -6.5D-16, 3.0D-17, 2.7D-16, r^2= 3.2D+00 + + Vector 16 Occ=0.000000D+00 E=-1.163867D-02 + MO Center= -1.7D-16, 4.8D-17, -1.7D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.493173 1 As py 13 -0.400431 1 As py - 15 -0.306533 1 As px 12 0.248888 1 As px - 17 -0.228360 1 As pz 14 0.185416 1 As pz - 10 0.184161 1 As py - - Vector 17 Occ=0.000000D+00 E=-1.163879D-02 - MO Center= -6.7D-16, 1.1D-16, -6.1D-16, r^2= 3.2D+00 + 17 0.442763 1 As pz 16 0.419973 1 As py + 14 -0.359501 1 As pz 13 -0.340997 1 As py + 11 0.165338 1 As pz 10 0.156827 1 As py + + Vector 17 Occ=0.000000D+00 E=-1.163867D-02 + MO Center= 4.5D-16, 4.8D-16, 3.4D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.575363 1 As pz 14 -0.467164 1 As pz - 11 0.214853 1 As pz 15 -0.190955 1 As px - 12 0.155046 1 As px - - Vector 18 Occ=0.000000D+00 E=-1.163879D-02 - MO Center= -3.8D-16, 3.8D-16, 3.7D-17, r^2= 3.2D+00 + 15 0.609351 1 As px 12 -0.494762 1 As px + 9 0.227545 1 As px + + Vector 18 Occ=0.000000D+00 E=-1.163867D-02 + MO Center= -4.3D-16, 2.4D-16, 2.6D-18, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.508826 1 As px 12 -0.413140 1 As px - 16 0.352543 1 As py 13 -0.286247 1 As py - 9 0.190007 1 As px - + 16 0.447151 1 As py 17 -0.433910 1 As pz + 13 -0.363064 1 As py 14 0.352313 1 As pz + 10 0.166976 1 As py 11 -0.162032 1 As pz + Vector 19 Occ=0.000000D+00 E= 2.721465D-01 - MO Center= -3.8D-14, -7.6D-16, 1.1D-14, r^2= 4.2D+00 + MO Center= -1.2D-14, 3.1D-15, 8.0D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.259680 1 As s 4 -1.724487 1 As s 24 -0.676522 1 As dxx 27 -0.676522 1 As dyy 29 -0.676522 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.889986D-01 - MO Center= 3.8D-14, -3.1D-15, -6.8D-15, r^2= 4.4D+00 + + Vector 20 Occ=0.000000D+00 E= 2.889990D-01 + MO Center= 1.0D-14, -3.3D-15, 1.1D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.278568 1 As px 15 1.140269 1 As px - 9 -0.374926 1 As px 14 -0.226721 1 As pz - 17 -0.202197 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.889986D-01 - MO Center= -8.9D-16, 2.4D-16, -3.8D-15, r^2= 4.4D+00 + 12 1.193565 1 As px 15 1.064461 1 As px + 13 -0.484667 1 As py 16 -0.432242 1 As py + 9 -0.350000 1 As px 14 0.191306 1 As pz + 17 0.170613 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.889990D-01 + MO Center= -6.1D-17, -4.1D-16, 4.1D-17, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.281945 1 As pz 17 1.143280 1 As pz - 11 -0.375916 1 As pz 12 0.223079 1 As px - 15 0.198949 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.889986D-01 - MO Center= 1.7D-16, 3.2D-15, 8.8D-17, r^2= 4.4D+00 + 13 1.188249 1 As py 16 1.059720 1 As py + 12 0.432580 1 As px 15 0.385789 1 As px + 10 -0.348441 1 As py 14 0.311505 1 As pz + 17 0.277811 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.889990D-01 + MO Center= 2.1D-15, 1.7D-15, -9.3D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.297377 1 As py 16 1.157043 1 As py - 10 -0.380442 1 As py - + 14 1.249985 1 As pz 17 1.114779 1 As pz + 11 -0.366545 1 As pz 12 -0.290473 1 As px + 15 -0.259053 1 As px 13 -0.221943 1 As py + 16 -0.197937 1 As py + Vector 23 Occ=0.000000D+00 E= 5.616470D-01 - MO Center= 2.2D-16, -2.8D-16, -1.0D-16, r^2= 1.8D+00 + MO Center= -1.9D-16, -1.8D-17, 4.3D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.901040 1 As dyy 29 -0.681531 1 As dzz - 25 -0.663705 1 As dxy 24 -0.219509 1 As dxx - 21 -0.207052 1 As dyy 26 0.195029 1 As dxz - 23 0.156610 1 As dzz 19 0.152514 1 As dxy - + 29 0.909535 1 As dzz 24 -0.815032 1 As dxx + 26 0.302963 1 As dxz 23 -0.209004 1 As dzz + 25 0.189297 1 As dxy 18 0.187288 1 As dxx + Vector 24 Occ=0.000000D+00 E= 5.616470D-01 - MO Center= 6.4D-16, 1.2D-16, -1.5D-16, r^2= 1.8D+00 + MO Center= 4.2D-17, -1.0D-16, -2.9D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.628913 1 As dxy 19 -0.374311 1 As dxy - 27 0.353519 1 As dyy 26 0.275314 1 As dxz - 29 -0.249873 1 As dzz - + 26 1.493345 1 As dxz 25 0.523711 1 As dxy + 27 0.409173 1 As dyy 20 -0.343158 1 As dxz + 29 -0.334256 1 As dzz 28 -0.238874 1 As dyz + Vector 25 Occ=0.000000D+00 E= 5.616470D-01 - MO Center= 9.4D-16, 3.9D-16, -2.4D-17, r^2= 1.8D+00 + MO Center= 7.8D-16, -7.7D-16, 7.1D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.632433 1 As dxz 28 0.620830 1 As dyz - 20 -0.375119 1 As dxz 25 -0.156047 1 As dxy - + 25 1.652358 1 As dxy 26 -0.524916 1 As dxz + 19 -0.379698 1 As dxy 28 -0.234210 1 As dyz + Vector 26 Occ=0.000000D+00 E= 5.616470D-01 - MO Center= 1.7D-16, -6.1D-16, -1.1D-17, r^2= 1.8D+00 + MO Center= 3.8D-16, -9.4D-16, -6.1D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.652576 1 As dyz 26 -0.592904 1 As dxz - 22 -0.379748 1 As dyz - + 28 1.600734 1 As dyz 27 0.389600 1 As dyy + 22 -0.367835 1 As dyz 25 0.284805 1 As dxy + 24 -0.246723 1 As dxx + Vector 27 Occ=0.000000D+00 E= 5.616470D-01 - MO Center= 1.3D-15, 9.1D-17, -6.8D-17, r^2= 1.8D+00 + MO Center= 2.5D-16, -8.5D-17, 3.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.991525 1 As dxx 29 -0.704580 1 As dzz - 27 -0.286945 1 As dyy 18 -0.227844 1 As dxx - 23 0.161907 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.322413D+00 - MO Center= 1.3D-16, 6.7D-17, -3.8D-17, r^2= 2.4D+00 + 27 0.834716 1 As dyy 26 -0.715686 1 As dxz + 28 -0.674004 1 As dyz 24 -0.544605 1 As dxx + 29 -0.290111 1 As dzz 21 -0.191811 1 As dyy + 20 0.164459 1 As dxz 22 0.154880 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.322414D+00 + MO Center= 1.1D-17, 4.5D-17, -3.2D-17, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.286356 1 As s 24 -1.796417 1 As dxx @@ -15601,46 +19180,149 @@ set dft:direct F 4 0.880133 1 As s 3 -0.572459 1 As s 2 0.194206 1 As s 18 -0.169258 1 As dxx 21 -0.169258 1 As dyy 23 -0.169258 1 As dzz - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 8 9 7 11 - overlap 1.000 1.000 0.832 0.885 0.812 1.000 0.859 0.858 0.980 0.695 + beta 1 2 5 4 3 6 7 9 9 11 + overlap 1.000 1.000 0.851 0.901 0.919 1.000 0.901 0.717 0.694 0.830 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 18 17 16 22 20 - overlap 0.623 0.762 0.875 0.889 1.000 0.758 0.785 0.606 0.684 0.916 + beta 10 14 12 13 15 16 18 17 21 20 + overlap 0.682 0.798 0.852 0.603 1.000 0.729 0.709 0.863 0.924 0.844 alpha 21 22 23 24 25 26 27 28 29 - beta 21 19 24 26 27 23 25 28 29 - overlap 0.701 0.999 0.896 0.885 0.934 0.823 0.905 1.000 1.000 + beta 22 19 27 24 25 26 23 28 29 + overlap 0.873 0.999 0.848 0.653 0.873 0.690 0.798 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7517 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 5.00E-4 1.00E-3 2.83E-4 2.86E-4 2.88E-4 4.80E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.45E-2 6.60E-2 6.74E-2 6.74E-2 6.74E-2 6.74E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.66 0.67 0.67 0.67 0.67 0.67 0.11 0.0 0.0 0.0 +dft:xcrho 48 63 78 0.25 0.26 0.27 0.25 0.26 0.27 3.41E-3 0.0 0.0 0.0 +dft:tabcd 48 63 78 0.16 0.16 0.17 0.16 0.16 0.17 2.14E-3 0.0 0.0 0.0 +dft:ebf 48 63 78 4.40E-2 4.65E-2 4.80E-2 4.48E-2 4.63E-2 4.85E-2 6.22E-4 0.0 0.0 0.0 +dft:excf 48 63 78 1.30E-2 1.52E-2 1.80E-2 1.51E-2 1.58E-2 1.68E-2 2.16E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 1.75E-3 1.75E-3 1.75E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.41E-5 4.61E-5 5.01E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.00E-3 3.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 4.81E-3 4.81E-3 4.81E-3 8.02E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.67 0.67 0.67 0.67 0.67 0.67 0.11 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.00E-3 4.00E-3 3.67E-3 3.76E-3 3.80E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 9.25E-3 1.30E-2 1.29E-2 1.29E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.75 0.75 0.76 0.76 0.76 0.76 0.76 0.0 0.0 0.0 +dft:total 1 1 1 0.76 0.77 0.77 0.78 0.78 0.78 0.78 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.01D-04s - Task times cpu: 7.7s wall: 7.7s - - + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F T T F 0.000000 1.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -15658,12 +19340,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-HF Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -15675,7 +19356,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15690,7 +19371,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -15699,17 +19380,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-HF Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -15718,438 +19394,473 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 19.9 + Time prior to 1st pass: 19.9 - Time after variat. SCF: 168.2 - Time prior to 1st pass: 168.2 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2152.1855460707 -2.15D+03 1.70D-01 1.11D+01 169.4 - 1.92D-01 1.15D+01 - d= 0,ls=0.5,diis 2 -2134.0883880509 1.81D+01 1.04D-01 1.12D+02 170.6 - 1.58D-01 5.86D+01 - d= 0,ls=0.5,diis 3 -2152.9284276109 -1.88D+01 2.64D-02 2.57D-01 171.8 - 2.38D-02 9.44D-02 - d= 0,ls=0.5,diis 4 -2153.0356232502 -1.07D-01 4.21D-03 1.46D-02 173.0 - 2.88D-03 4.63D-03 - d= 0,ls=0.5,diis 5 -2153.0411285790 -5.51D-03 1.70D-03 1.78D-03 174.2 - 9.60D-04 4.10D-04 + d= 0,ls=0.0,diis 1 -2152.1855479310 -2.15D+03 1.70D-01 1.11D+01 20.0 + 2.10D-01 1.15D+01 + d= 0,ls=0.5,diis 2 -2134.0991826931 1.81D+01 1.04D-01 1.12D+02 20.1 + 1.90D-01 5.87D+01 + d= 0,ls=0.5,diis 3 -2152.9283754623 -1.88D+01 2.64D-02 2.57D-01 20.2 + 2.39D-02 9.34D-02 + d= 0,ls=0.5,diis 4 -2153.0356365723 -1.07D-01 4.22D-03 1.45D-02 20.3 + 2.94D-03 4.66D-03 + d= 0,ls=0.5,diis 5 -2153.0411266623 -5.49D-03 1.71D-03 1.78D-03 20.4 + 9.26D-04 4.16D-04 Resetting Diis - d= 0,ls=0.5,diis 6 -2153.0419613716 -8.33D-04 7.85D-04 3.29D-04 175.4 - 4.34D-04 2.40D-05 - d= 0,ls=0.5,diis 7 -2153.0421480086 -1.87D-04 7.54D-04 1.22D-04 176.6 - 1.37D-04 5.84D-06 - d= 0,ls=0.5,diis 8 -2153.0422314637 -8.35D-05 3.10D-04 4.04D-05 177.7 - 2.01D-04 3.34D-05 - d= 0,ls=0.5,diis 9 -2153.0422512911 -1.98D-05 1.71D-04 6.57D-06 178.9 - 1.86D-04 3.51D-06 - d= 0,ls=0.5,diis 10 -2153.0422547056 -3.41D-06 7.71D-05 6.24D-07 180.1 - 6.71D-05 6.06D-07 - d= 0,ls=0.5,diis 11 -2153.0422552914 -5.86D-07 3.18D-05 1.64D-07 181.3 - 2.30D-05 3.38D-08 - d= 0,ls=0.5,diis 12 -2153.0422554193 -1.28D-07 1.60D-05 6.98D-08 182.5 - 1.27D-05 7.33D-09 - d= 0,ls=0.5,diis 13 -2153.0422554653 -4.60D-08 8.68D-06 3.13D-08 183.7 - 6.24D-06 1.97D-09 + d= 0,ls=0.5,diis 6 -2153.0419617894 -8.35D-04 7.85D-04 3.28D-04 20.6 + 4.59D-04 2.39D-05 + d= 0,ls=0.5,diis 7 -2153.0421480244 -1.86D-04 7.55D-04 1.23D-04 20.7 + 7.76D-05 5.91D-06 + d= 0,ls=0.5,diis 8 -2153.0422314222 -8.34D-05 3.10D-04 4.07D-05 20.8 + 2.12D-04 3.37D-05 + d= 0,ls=0.5,diis 9 -2153.0422512782 -1.99D-05 1.71D-04 6.64D-06 20.9 + 1.87D-04 3.56D-06 + d= 0,ls=0.5,diis 10 -2153.0422547045 -3.43D-06 7.72D-05 6.33D-07 21.0 + 6.76D-05 6.22D-07 + d= 0,ls=0.5,diis 11 -2153.0422552934 -5.89D-07 3.17D-05 1.61D-07 21.1 + 2.31D-05 3.49D-08 + d= 0,ls=0.5,diis 12 -2153.0422554200 -1.27D-07 1.59D-05 6.81D-08 21.2 + 1.27D-05 7.35D-09 + d= 0,ls=0.5,diis 13 -2153.0422554653 -4.52D-08 8.63D-06 3.04D-08 21.4 + 6.27D-06 1.95D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2153.042255483354 - One electron energy = -3076.054384684462 - Coulomb energy = 922.757455355185 - Exchange-Corr. energy = 0.254673845923 + Total DFT energy = -2153.042255482912 + One electron energy = -3076.054419652025 + Coulomb energy = 922.757490280816 + Exchange-Corr. energy = 0.254673888296 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 33.000000046635 - - Total iterative time = 16.7s + Numeric. integr. density = 33.000000046634 + Total iterative time = 1.6s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 5 Occ=1.000000D+00 E=-4.348771D+01 - MO Center= 7.1D-18, 1.1D-17, -4.7D-17, r^2= 1.1D-02 + MO Center= -8.2D-17, -1.1D-16, -6.9D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.895088 1 As py 8 0.409687 1 As pz - + 8 0.683649 1 As pz 6 0.559052 1 As px + 7 0.435265 1 As py + Vector 6 Occ=1.000000D+00 E=-5.121551D+00 - MO Center= -1.1D-16, 2.7D-16, 4.9D-17, r^2= 1.4D-01 + MO Center= -5.9D-17, 1.2D-16, -2.8D-16, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.147484 1 As s 2 -0.479295 1 As s 4 0.154039 1 As s - + Vector 7 Occ=1.000000D+00 E=-3.514060D+00 - MO Center= -7.2D-17, 2.5D-16, 1.6D-17, r^2= 1.4D-01 + MO Center= -1.3D-16, -4.1D-17, 3.3D-16, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.849093 1 As px 11 -0.558665 1 As pz - 6 0.354991 1 As px 10 0.273970 1 As py - 8 -0.233568 1 As pz - + 11 0.757368 1 As pz 9 -0.580111 1 As px + 10 -0.444960 1 As py 8 0.316642 1 As pz + 6 -0.242534 1 As px 7 -0.186030 1 As py + Vector 8 Occ=1.000000D+00 E=-3.514060D+00 - MO Center= 1.7D-16, 5.3D-17, -8.9D-18, r^2= 1.4D-01 + MO Center= -9.4D-17, -1.5D-16, 1.1D-17, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.776773 1 As pz 9 0.621909 1 As px - 10 -0.343479 1 As py 8 0.324755 1 As pz - 6 0.260009 1 As px - + 10 0.832853 1 As py 9 -0.643791 1 As px + 7 0.348201 1 As py 6 -0.269157 1 As px + Vector 9 Occ=1.000000D+00 E=-3.514060D+00 - MO Center= 1.7D-16, 2.4D-16, 4.6D-17, r^2= 1.4D-01 + MO Center= 9.0D-17, 3.4D-17, 3.5D-16, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.956602 1 As py 11 0.438910 1 As pz - 7 0.399938 1 As py 8 0.183501 1 As pz - - Vector 10 Occ=1.000000D+00 E=-6.246517D-01 - MO Center= 1.4D-16, 2.2D-18, 4.5D-18, r^2= 2.3D-01 + 11 0.731098 1 As pz 9 0.597603 1 As px + 10 0.465287 1 As py 8 0.305659 1 As pz + 6 0.249847 1 As px 7 0.194528 1 As py + + Vector 10 Occ=1.000000D+00 E=-6.246516D-01 + MO Center= 2.6D-16, -1.4D-16, -1.2D-16, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.493688 1 As dxz 19 -0.690621 1 As dxy - 26 0.269013 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-6.246517D-01 - MO Center= -3.5D-16, 7.6D-17, 3.7D-17, r^2= 2.3D-01 + 19 1.186802 1 As dxy 22 -0.913672 1 As dyz + 20 -0.674962 1 As dxz 25 0.213742 1 As dxy + 28 -0.164552 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-6.246516D-01 + MO Center= -4.6D-18, -2.6D-17, 1.7D-16, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.865102 1 As dxx 23 -0.745483 1 As dzz - 22 0.265309 1 As dyz 24 0.155804 1 As dxx - + 20 1.275541 1 As dxz 22 -1.017709 1 As dyz + 26 0.229724 1 As dxz 28 -0.183289 1 As dyz + Vector 12 Occ=1.000000D+00 E=-6.246516D-01 - MO Center= -7.4D-16, -4.4D-16, -1.6D-16, r^2= 2.3D-01 + MO Center= 3.1D-16, -1.9D-16, 1.7D-16, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.934837 1 As dyy 23 -0.586199 1 As dzz - 18 -0.348639 1 As dxx 22 -0.180406 1 As dyz - 27 0.168364 1 As dyy - - Vector 13 Occ=1.000000D+00 E=-6.246515D-01 - MO Center= 1.7D-16, -8.7D-17, -3.5D-17, r^2= 2.3D-01 + 19 1.139514 1 As dxy 22 0.903374 1 As dyz + 20 0.767250 1 As dxz 25 0.205226 1 As dxy + 28 0.162697 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-6.246514D-01 + MO Center= -1.6D-16, -1.6D-16, -2.8D-16, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.494465 1 As dxy 20 0.689497 1 As dxz - 25 0.269153 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-6.246515D-01 - MO Center= 3.8D-16, -3.8D-16, 2.2D-16, r^2= 2.3D-01 + 23 0.928278 1 As dzz 18 -0.627551 1 As dxx + 21 -0.300727 1 As dyy 29 0.167183 1 As dzz + + Vector 14 Occ=1.000000D+00 E=-6.246514D-01 + MO Center= 4.0D-17, -1.2D-17, -1.0D-16, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.614758 1 As dyz 28 0.290817 1 As dyz - 18 -0.180620 1 As dxx - + 21 0.893129 1 As dyy 18 -0.707122 1 As dxx + 23 -0.186007 1 As dzz 20 -0.176043 1 As dxz + 27 0.160852 1 As dyy + Vector 15 Occ=1.000000D+00 E=-1.982241D-01 - MO Center= 9.8D-15, 9.9D-15, 6.9D-15, r^2= 1.4D+00 + MO Center= 7.8D-15, -3.2D-15, -2.8D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.520529 1 As s 3 -0.464253 1 As s + 4 0.520530 1 As s 3 -0.464253 1 As s 5 0.432851 1 As s 2 0.160866 1 As s - - Vector 16 Occ=1.000000D+00 E= 3.982903D-02 - MO Center= 1.5D-15, -8.7D-15, -4.1D-15, r^2= 3.2D+00 + + Vector 16 Occ=1.000000D+00 E= 3.982918D-02 + MO Center= -4.5D-16, 9.2D-17, -1.4D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.573100 1 As py 13 -0.452691 1 As py - 17 0.263062 1 As pz 10 0.246711 1 As py - 14 -0.207792 1 As pz - - Vector 17 Occ=1.000000D+00 E= 3.982925D-02 - MO Center= -9.8D-16, 2.8D-15, -3.1D-15, r^2= 3.2D+00 + 17 0.437872 1 As pz 15 0.358195 1 As px + 14 -0.345884 1 As pz 12 -0.282945 1 As px + 16 0.278825 1 As py 13 -0.220250 1 As py + 11 0.188502 1 As pz 9 0.154201 1 As px + + Vector 17 Occ=1.000000D+00 E= 3.982920D-02 + MO Center= -3.4D-15, 5.7D-15, -1.0D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.534454 1 As pz 14 -0.422181 1 As pz - 16 -0.240468 1 As py 15 0.233042 1 As px - 11 0.230082 1 As pz 13 0.189953 1 As py - 12 -0.184087 1 As px - - Vector 18 Occ=1.000000D+00 E= 3.982926D-02 - MO Center= -6.7D-15, -1.8D-15, 3.4D-15, r^2= 3.2D+00 + 16 0.499082 1 As py 13 -0.394236 1 As py + 15 -0.385602 1 As px 12 0.304596 1 As px + 10 0.214853 1 As py 9 -0.166000 1 As px + + Vector 18 Occ=1.000000D+00 E= 3.982922D-02 + MO Center= -2.0D-15, -1.2D-15, 3.0D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.585938 1 As px 12 -0.462850 1 As px - 9 0.252246 1 As px 17 -0.207206 1 As pz - 14 0.163678 1 As pz - + 17 0.453916 1 As pz 14 -0.358560 1 As pz + 15 -0.347541 1 As px 12 0.274532 1 As px + 16 -0.266367 1 As py 13 0.210410 1 As py + 11 0.195410 1 As pz + Vector 19 Occ=0.000000D+00 E= 2.636553D-01 - MO Center= 3.6D-14, 3.7D-14, 2.7D-14, r^2= 4.2D+00 + MO Center= 1.9D-14, 9.2D-15, -1.8D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.269398 1 As s 4 -1.742169 1 As s 24 -0.681135 1 As dxx 27 -0.681135 1 As dyy 29 -0.681135 1 As dzz 3 -0.169694 1 As s 2 -0.152955 1 As s - + Vector 20 Occ=0.000000D+00 E= 3.022351D-01 - MO Center= 3.3D-16, 1.5D-15, -1.5D-15, r^2= 4.4D+00 + MO Center= -1.4D-14, -1.2D-14, 1.8D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.121409 1 As pz 17 0.996164 1 As pz - 13 -0.660980 1 As py 16 -0.587157 1 As py - 11 -0.379350 1 As pz 10 0.223596 1 As py - + 14 0.924639 1 As pz 17 0.821368 1 As pz + 12 -0.721082 1 As px 15 -0.640546 1 As px + 13 -0.567773 1 As py 16 -0.504360 1 As py + 11 -0.312787 1 As pz 9 0.243928 1 As px + 10 0.192066 1 As py + Vector 21 Occ=0.000000D+00 E= 3.022351D-01 - MO Center= -3.5D-14, -1.9D-16, -1.5D-15, r^2= 4.4D+00 + MO Center= -1.5D-15, 3.5D-15, -1.7D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.301431 1 As px 15 1.156079 1 As px - 9 -0.440248 1 As px - + 13 1.030201 1 As py 16 0.915140 1 As py + 12 -0.797404 1 As px 15 -0.708344 1 As px + 10 -0.348497 1 As py 9 0.269746 1 As px + Vector 22 Occ=0.000000D+00 E= 3.022351D-01 - MO Center= 1.5D-15, -3.9D-14, -2.3D-14, r^2= 4.4D+00 + MO Center= -1.4D-15, -1.5D-15, -2.2D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.122667 1 As py 16 0.997272 1 As py - 14 0.660439 1 As pz 17 0.586673 1 As pz - 10 -0.379777 1 As py 11 -0.223414 1 As pz - - Vector 23 Occ=0.000000D+00 E= 5.606287D-01 - MO Center= -9.0D-16, -2.5D-15, -1.4D-15, r^2= 1.8D+00 + 14 0.917721 1 As pz 17 0.815222 1 As pz + 12 0.735847 1 As px 15 0.653661 1 As px + 13 0.560002 1 As py 16 0.497456 1 As py + 11 -0.310447 1 As pz 9 -0.248922 1 As px + 10 -0.189438 1 As py + + Vector 23 Occ=0.000000D+00 E= 5.606288D-01 + MO Center= -1.9D-16, -1.0D-15, -3.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.313778 1 As dyz 27 0.638086 1 As dyy - 22 -0.488977 1 As dyz 24 -0.472291 1 As dxx - 21 -0.237491 1 As dyy 18 0.175782 1 As dxx - 29 -0.165796 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 5.606287D-01 - MO Center= -1.6D-15, -7.2D-17, -2.6D-16, r^2= 1.8D+00 + 27 -0.835537 1 As dyy 26 0.803999 1 As dxz + 24 0.616601 1 As dxx 28 -0.377788 1 As dyz + 21 0.310980 1 As dyy 20 -0.299242 1 As dxz + 18 -0.229494 1 As dxx 29 0.218936 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 5.606288D-01 + MO Center= -2.4D-16, 1.2D-15, 1.8D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.575246 1 As dxy 26 0.717906 1 As dxz - 19 -0.586294 1 As dxy 20 -0.267199 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 5.606287D-01 - MO Center= 1.4D-16, -1.6D-16, 3.2D-17, r^2= 1.8D+00 + 29 0.797982 1 As dzz 28 0.754443 1 As dyz + 24 -0.614389 1 As dxx 26 0.451002 1 As dxz + 25 0.419971 1 As dxy 23 -0.297002 1 As dzz + 22 -0.280797 1 As dyz 18 0.228671 1 As dxx + 27 -0.183593 1 As dyy 20 -0.167859 1 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.606288D-01 + MO Center= -3.5D-16, -3.5D-16, 6.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.966507 1 As dyz 27 -0.761373 1 As dyy - 29 0.666668 1 As dzz 22 -0.359726 1 As dyz - 21 0.283377 1 As dyy 23 -0.248128 1 As dzz - 25 -0.177274 1 As dxy - + 25 1.191921 1 As dxy 28 0.721499 1 As dyz + 26 0.530257 1 As dxz 29 -0.521385 1 As dzz + 19 -0.443623 1 As dxy 24 0.302340 1 As dxx + 22 -0.268536 1 As dyz 27 0.219045 1 As dyy + 20 -0.197357 1 As dxz 23 0.194055 1 As dzz + Vector 26 Occ=0.000000D+00 E= 5.606288D-01 - MO Center= -3.8D-16, 7.9D-16, -1.9D-15, r^2= 1.8D+00 + MO Center= -5.1D-16, -2.1D-16, 8.5D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.884153 1 As dxx 29 -0.730782 1 As dzz - 28 0.602186 1 As dyz 18 -0.329074 1 As dxx - 23 0.271991 1 As dzz 22 -0.224129 1 As dyz - 27 -0.153371 1 As dyy - + 26 1.157998 1 As dxz 28 -0.971260 1 As dyz + 27 0.467775 1 As dyy 20 -0.430997 1 As dxz + 24 -0.394198 1 As dxx 22 0.361495 1 As dyz + 21 -0.174102 1 As dyy + Vector 27 Occ=0.000000D+00 E= 5.606288D-01 - MO Center= -1.2D-15, 8.0D-16, -1.8D-15, r^2= 1.8D+00 + MO Center= -2.0D-15, -1.1D-16, 1.0D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.584800 1 As dxz 25 -0.727814 1 As dxy - 20 -0.589849 1 As dxz 19 0.270886 1 As dxy - + 25 1.201359 1 As dxy 28 -0.932232 1 As dyz + 26 -0.756917 1 As dxz 19 -0.447136 1 As dxy + 22 0.346969 1 As dyz 20 0.281718 1 As dxz + 29 0.230205 1 As dzz + Vector 28 Occ=0.000000D+00 E= 1.417356D+00 - MO Center= -6.2D-16, -2.5D-16, -4.6D-16, r^2= 2.3D+00 + MO Center= -3.6D-16, 4.4D-16, 4.0D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.263606 1 As s 24 -1.775449 1 As dxx + 5 3.263606 1 As s 24 -1.775448 1 As dxx 27 -1.775448 1 As dyy 29 -1.775448 1 As dzz 4 0.882245 1 As s 3 -0.722911 1 As s 2 0.228436 1 As s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 5 Occ=1.000000D+00 E=-4.348843D+01 - MO Center= -2.9D-18, -1.6D-16, -7.8D-17, r^2= 1.1D-02 + MO Center= 6.1D-17, 3.5D-17, -9.1D-18, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.895153 1 As py 8 0.409511 1 As pz - + 8 0.683594 1 As pz 6 0.559139 1 As px + 7 0.435210 1 As py + Vector 6 Occ=1.000000D+00 E=-5.121827D+00 - MO Center= -1.6D-16, 3.3D-16, 1.1D-16, r^2= 1.4D-01 + MO Center= -4.4D-17, 1.8D-16, -2.7D-16, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.139541 1 As s 2 -0.480990 1 As s - + Vector 7 Occ=1.000000D+00 E=-3.516693D+00 - MO Center= -1.2D-16, 1.1D-16, -2.3D-16, r^2= 1.4D-01 + MO Center= 3.4D-16, 9.4D-18, 7.7D-16, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.863076 1 As px 11 -0.543268 1 As pz - 6 0.360757 1 As px 10 0.267335 1 As py - 8 -0.227081 1 As pz - + 11 0.758546 1 As pz 9 -0.581006 1 As px + 10 -0.445587 1 As py 8 0.317065 1 As pz + 6 -0.242855 1 As px 7 -0.186251 1 As py + Vector 8 Occ=1.000000D+00 E=-3.516693D+00 - MO Center= 3.1D-16, -3.7D-16, 3.8D-16, r^2= 1.4D-01 + MO Center= 3.8D-16, 4.5D-17, -5.9D-17, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.789296 1 As pz 9 0.605154 1 As px - 10 -0.349728 1 As py 8 0.329918 1 As pz - 6 0.252948 1 As px - - Vector 9 Occ=1.000000D+00 E=-3.516692D+00 - MO Center= 7.5D-18, -4.3D-16, 2.5D-16, r^2= 1.4D-01 + 10 0.834168 1 As py 9 -0.644716 1 As px + 7 0.348674 1 As py 6 -0.269485 1 As px + + Vector 9 Occ=1.000000D+00 E=-3.516693D+00 + MO Center= -1.4D-16, 1.0D-16, -8.6D-17, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.957983 1 As py 11 0.439750 1 As pz - 7 0.400427 1 As py 8 0.183811 1 As pz - - Vector 10 Occ=1.000000D+00 E=-6.276183D-01 - MO Center= 2.8D-16, -1.2D-16, 2.8D-16, r^2= 2.2D-01 + 11 0.732190 1 As pz 9 0.598567 1 As px + 10 0.465967 1 As py 8 0.306048 1 As pz + 6 0.250195 1 As px 7 0.194769 1 As py + + Vector 10 Occ=1.000000D+00 E=-6.276182D-01 + MO Center= 9.4D-18, -1.0D-15, 2.3D-16, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.499620 1 As dxz 19 -0.694550 1 As dxy - 26 0.251293 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-6.276183D-01 - MO Center= -2.1D-16, 1.4D-17, -2.2D-16, r^2= 2.2D-01 + 19 1.195673 1 As dxy 22 -0.917468 1 As dyz + 20 -0.675417 1 As dxz 25 0.200361 1 As dxy + 28 -0.153741 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-6.276182D-01 + MO Center= -1.7D-16, 1.0D-16, 2.7D-16, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.871548 1 As dxx 23 -0.766416 1 As dzz - + 20 1.285818 1 As dxz 22 -1.027290 1 As dyz + 26 0.215466 1 As dxz 28 -0.172144 1 As dyz + Vector 12 Occ=1.000000D+00 E=-6.276182D-01 - MO Center= -7.9D-17, 2.9D-16, -3.8D-18, r^2= 2.2D-01 + MO Center= 5.8D-16, -1.1D-16, -1.2D-16, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.947981 1 As dyy 23 -0.567278 1 As dzz - 18 -0.380703 1 As dxx 27 0.158855 1 As dyy - - Vector 13 Occ=1.000000D+00 E=-6.276180D-01 - MO Center= 5.1D-16, -9.9D-17, -4.4D-17, r^2= 2.2D-01 + 19 1.140316 1 As dxy 22 0.908429 1 As dyz + 20 0.777624 1 As dxz 25 0.191084 1 As dxy + 28 0.152227 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-6.276179D-01 + MO Center= -3.0D-16, -1.1D-16, -4.7D-16, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.500580 1 As dxy 20 0.693746 1 As dxz - 25 0.251455 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-6.276180D-01 - MO Center= 2.3D-17, 4.8D-16, -2.0D-16, r^2= 2.2D-01 + 23 0.932325 1 As dzz 18 -0.636636 1 As dxx + 21 -0.295689 1 As dyy 29 0.156231 1 As dzz + + Vector 14 Occ=1.000000D+00 E=-6.276179D-01 + MO Center= 3.2D-16, 3.3D-17, -4.4D-17, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.648290 1 As dyz 28 0.276207 1 As dyz - + 21 0.903373 1 As dyy 18 -0.708157 1 As dxx + 23 -0.195215 1 As dzz 27 0.151380 1 As dyy + Vector 15 Occ=1.000000D+00 E=-1.792868D-01 - MO Center= 2.7D-15, 2.3D-15, 1.7D-15, r^2= 1.6D+00 + MO Center= 1.9D-15, -2.3D-16, -9.3D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.731514 1 As s 3 -0.476634 1 As s + 5 0.731513 1 As s 3 -0.476634 1 As s 4 0.330617 1 As s - - Vector 16 Occ=0.000000D+00 E= 2.377202D-02 - MO Center= 1.0D-15, 1.6D-15, 7.5D-16, r^2= 3.7D+00 + + Vector 16 Occ=0.000000D+00 E= 2.377206D-02 + MO Center= 9.2D-16, -4.6D-16, -1.2D-15, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.677920 1 As py 13 -0.342309 1 As py - 17 0.290373 1 As pz 10 0.208431 1 As py - - Vector 17 Occ=0.000000D+00 E= 2.377205D-02 - MO Center= 1.2D-15, 2.2D-15, 1.3D-15, r^2= 3.7D+00 + 17 0.510035 1 As pz 15 0.419934 1 As px + 16 0.328026 1 As py 14 -0.257537 1 As pz + 12 -0.212041 1 As px 13 -0.165633 1 As py + 11 0.156814 1 As pz + + Vector 17 Occ=0.000000D+00 E= 2.377206D-02 + MO Center= 2.0D-15, -9.0D-16, -3.3D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.676406 1 As pz 14 -0.341544 1 As pz - 16 -0.288564 1 As py 11 0.207965 1 As pz - - Vector 18 Occ=0.000000D+00 E= 2.377205D-02 - MO Center= 4.0D-15, 3.1D-16, 3.8D-16, r^2= 3.7D+00 + 16 0.584474 1 As py 15 -0.449936 1 As px + 13 -0.295124 1 As py 12 0.227190 1 As px + 10 0.179700 1 As py + + Vector 18 Occ=0.000000D+00 E= 2.377206D-02 + MO Center= 1.8D-15, 7.9D-16, 1.3D-15, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.735258 1 As px 12 -0.371261 1 As px - 9 0.226060 1 As px - + 17 0.532837 1 As pz 15 -0.406565 1 As px + 16 -0.308011 1 As py 14 -0.269050 1 As pz + 12 0.205291 1 As px 11 0.163824 1 As pz + 13 0.155527 1 As py + Vector 19 Occ=0.000000D+00 E= 2.509914D-01 - MO Center= 1.9D-14, 2.3D-14, 2.0D-14, r^2= 4.0D+00 + MO Center= 1.6D-14, 3.4D-15, -3.5D-15, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.304022 1 As s 4 -1.746194 1 As s - 24 -0.738406 1 As dxx 27 -0.738407 1 As dyy + 24 -0.738406 1 As dxx 27 -0.738406 1 As dyy 29 -0.738406 1 As dzz 2 -0.156967 1 As s - - Vector 20 Occ=0.000000D+00 E= 3.409762D-01 - MO Center= 2.2D-15, -2.8D-14, -1.2D-14, r^2= 3.9D+00 + + Vector 20 Occ=0.000000D+00 E= 3.409764D-01 + MO Center= -3.9D-15, -2.9D-15, -5.4D-15, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.223696 1 As py 16 0.994225 1 As py - 14 0.556227 1 As pz 17 0.451922 1 As pz - 10 -0.420201 1 As py 11 -0.191001 1 As pz - + 14 0.932858 1 As pz 12 0.763559 1 As px + 17 0.757925 1 As pz 15 0.620374 1 As px + 13 0.595161 1 As py 16 0.483555 1 As py + 11 -0.320331 1 As pz 9 -0.262196 1 As px + 10 -0.204371 1 As py + Vector 21 Occ=0.000000D+00 E= 3.409764D-01 - MO Center= -2.6D-15, 6.0D-15, -9.8D-15, r^2= 3.9D+00 + MO Center= -4.8D-15, 5.9D-15, -9.7D-16, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.187992 1 As pz 17 0.965216 1 As pz - 13 -0.533073 1 As py 16 -0.433109 1 As py - 11 -0.407941 1 As pz 12 0.334619 1 As px - 15 0.271870 1 As px 10 0.183050 1 As py - + 13 1.063673 1 As py 16 0.864210 1 As py + 12 -0.822210 1 As px 15 -0.668027 1 As px + 10 -0.365251 1 As py 9 0.282336 1 As px + Vector 22 Occ=0.000000D+00 E= 3.409764D-01 - MO Center= -1.7D-14, -1.7D-15, 4.6D-15, r^2= 3.9D+00 + MO Center= -6.5D-15, -4.8D-15, 9.1D-15, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.301865 1 As px 15 1.057735 1 As px - 9 -0.447043 1 As px 14 -0.294529 1 As pz - 17 -0.239298 1 As pz 13 0.160822 1 As py - 6 -0.150717 1 As px - - Vector 23 Occ=0.000000D+00 E= 5.741094D-01 - MO Center= -8.3D-16, -3.3D-15, -2.6D-15, r^2= 1.8D+00 + 14 0.968095 1 As pz 17 0.786554 1 As pz + 12 -0.740548 1 As px 15 -0.601678 1 As px + 13 -0.567313 1 As py 16 -0.460929 1 As py + 11 -0.332431 1 As pz 9 0.254294 1 As px + 10 0.194808 1 As py + + Vector 23 Occ=0.000000D+00 E= 5.741095D-01 + MO Center= 2.1D-16, -4.1D-16, 9.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.167217 1 As dyz 27 0.734492 1 As dyy - 24 -0.501281 1 As dxx 22 -0.421377 1 As dyz - 21 -0.265159 1 As dyy 29 -0.233211 1 As dzz - 18 0.180967 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 5.741094D-01 - MO Center= -8.3D-16, -3.4D-15, -3.6D-15, r^2= 1.8D+00 + 25 1.013589 1 As dxy 26 1.018582 1 As dxz + 28 0.824122 1 As dyz 19 -0.365915 1 As dxy + 20 -0.367718 1 As dxz 22 -0.297516 1 As dyz + 29 0.294612 1 As dzz 27 -0.260867 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 5.741095D-01 + MO Center= -6.8D-17, 1.0D-15, 5.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.004187 1 As dyz 25 0.744854 1 As dxy - 29 0.596547 1 As dzz 27 -0.585193 1 As dyy - 22 -0.362521 1 As dyz 26 0.309717 1 As dxz - 19 -0.268900 1 As dxy 23 -0.215359 1 As dzz - 21 0.211260 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 5.741094D-01 - MO Center= -2.0D-15, -1.4D-15, 5.3D-16, r^2= 1.8D+00 + 28 0.958167 1 As dyz 26 -0.789975 1 As dxz + 27 0.604234 1 As dyy 24 -0.590081 1 As dxx + 22 -0.345907 1 As dyz 25 0.294767 1 As dxy + 20 0.285188 1 As dxz 21 -0.218134 1 As dyy + 18 0.213025 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 5.741095D-01 + MO Center= -3.0D-15, -2.4D-15, -3.8D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.402143 1 As dxy 26 0.660331 1 As dxz - 19 -0.506187 1 As dxy 28 -0.493657 1 As dyz - 27 0.334721 1 As dyy 29 -0.303530 1 As dzz - 20 -0.238386 1 As dxz 22 0.178215 1 As dyz - + 29 -0.867407 1 As dzz 25 0.857879 1 As dxy + 24 0.544103 1 As dxx 27 0.323304 1 As dyy + 23 0.313142 1 As dzz 19 -0.309702 1 As dxy + 18 -0.196426 1 As dxx + Vector 26 Occ=0.000000D+00 E= 5.741095D-01 - MO Center= -1.9D-15, -2.2D-16, 4.0D-16, r^2= 1.8D+00 + MO Center= -1.3D-15, -7.5D-16, 1.5D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.587789 1 As dxz 25 -0.729837 1 As dxy - 20 -0.573207 1 As dxz 19 0.263478 1 As dxy - + 28 1.095762 1 As dyz 24 0.608961 1 As dxx + 26 -0.555676 1 As dxz 27 -0.516549 1 As dyy + 25 -0.504140 1 As dxy 22 -0.395580 1 As dyz + 18 -0.219841 1 As dxx 20 0.200604 1 As dxz + 21 0.186479 1 As dyy 19 0.181999 1 As dxy + Vector 27 Occ=0.000000D+00 E= 5.741095D-01 - MO Center= -5.1D-15, 8.9D-16, -2.1D-15, r^2= 1.8D+00 + MO Center= -2.7D-15, 2.4D-15, 2.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.875166 1 As dxx 29 -0.718093 1 As dzz - 28 0.664321 1 As dyz 18 -0.315943 1 As dxx - 23 0.259238 1 As dzz 22 -0.239826 1 As dyz - 27 -0.157073 1 As dyy - + 26 -1.039112 1 As dxz 25 0.975529 1 As dxy + 28 -0.499860 1 As dyz 27 -0.462790 1 As dyy + 29 0.413210 1 As dzz 20 0.375129 1 As dxz + 19 -0.352175 1 As dxy 22 0.180454 1 As dyz + 21 0.167072 1 As dyy + Vector 28 Occ=0.000000D+00 E= 1.419500D+00 - MO Center= 5.3D-16, 2.5D-16, 4.0D-17, r^2= 2.2D+00 + MO Center= 3.5D-17, 2.0D-16, -4.8D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.165040 1 As s 24 -1.742459 1 As dxx 27 -1.742459 1 As dyy 29 -1.742459 1 As dzz - 4 0.901295 1 As s 3 -0.804033 1 As s + 4 0.901294 1 As s 3 -0.804033 1 As s 2 0.224671 1 As s - + alpha - beta orbital overlaps ----------------------------- @@ -16161,34 +19872,137 @@ set dft:direct F alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 21 - overlap 0.996 0.997 1.000 0.993 0.995 0.995 0.951 0.951 0.994 0.947 + beta 11 12 13 14 15 16 17 18 19 22 + overlap 0.999 1.000 1.000 0.999 0.995 0.995 0.995 0.995 0.994 0.995 alpha 21 22 23 24 25 26 27 28 29 - beta 22 20 23 25 24 27 26 28 29 - overlap 0.953 0.990 0.992 0.823 0.815 0.999 1.000 1.000 1.000 + beta 21 20 24 23 25 26 27 28 29 + overlap 0.995 0.995 0.893 0.693 0.751 0.877 0.893 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7610 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 14 14 14 0.0 0.0 0.0 6.68E-4 6.70E-4 6.74E-4 4.82E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.55E-2 6.70E-2 6.75E-2 6.75E-2 6.75E-2 6.75E-2 0.0 0.0 0.0 +dft: xc 14 14 14 1.6 1.6 1.6 1.6 1.6 1.6 0.11 0.0 0.0 0.0 +dft:xcrho 112 147 196 0.56 0.59 0.61 0.56 0.59 0.61 3.12E-3 0.0 0.0 0.0 +dft:tabcd 112 147 196 0.37 0.38 0.39 0.37 0.38 0.39 1.99E-3 0.0 0.0 0.0 +dft:ebf 112 147 196 0.11 0.11 0.12 0.10 0.11 0.11 5.71E-4 0.0 0.0 0.0 +dft:excf 112 147 196 5.20E-2 5.97E-2 7.60E-2 6.33E-2 6.35E-2 6.38E-2 3.26E-4 0.0 0.0 0.0 +dft:diag 27 27 27 2.00E-3 2.00E-3 2.00E-3 4.38E-3 4.39E-3 4.39E-3 1.63E-4 0.0 0.0 0.0 +dft:vcoul 14 14 14 0.0 0.0 0.0 1.06E-4 1.11E-4 1.16E-4 8.31E-6 0.0 0.0 0.0 +dft:bld12 26 26 26 1.00E-3 1.00E-3 1.00E-3 3.14E-3 3.14E-3 3.14E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 13 13 13 5.00E-3 6.25E-3 7.00E-3 1.05E-2 1.05E-2 1.05E-2 8.08E-4 0.0 0.0 0.0 +dft:fockb 14 14 14 1.6 1.6 1.6 1.6 1.6 1.6 0.11 0.0 0.0 0.0 +dft:dgemm 196 196 196 9.00E-3 9.00E-3 9.00E-3 7.91E-3 8.10E-3 8.17E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 1.17E-2 1.40E-2 1.38E-2 1.39E-2 1.39E-2 1.39E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.7 1.7 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 +dft:total 1 1 1 1.7 1.7 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 + + The average no. of pstat calls per process was 9.10D+02 + with a timing overhead of 4.55D-04s - Task times cpu: 17.3s wall: 17.3s - - + Task times cpu: 1.7s wall: 1.7s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.522300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F T T F 0.000000 1.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -16206,12 +20020,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -16223,7 +20037,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16238,7 +20052,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16247,18 +20061,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.52230000 Hartree-Fock Exchange - 1.00000000 M08-HX Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -16267,214 +20075,227 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 21.6 + Time prior to 1st pass: 21.6 - Time after variat. SCF: 185.5 - Time prior to 1st pass: 185.5 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2234.3999110709 -2.23D+03 1.37D-02 3.19D-01 186.7 + d= 0,ls=0.0,diis 1 -2234.3999115202 -2.23D+03 1.37D-02 3.19D-01 21.7 4.47D-03 3.00D-01 - d= 0,ls=0.0,diis 2 -2234.4176415079 -1.77D-02 2.27D-03 1.32D-03 187.9 + d= 0,ls=0.0,diis 2 -2234.4176417478 -1.77D-02 2.27D-03 1.32D-03 21.8 2.83D-03 8.14D-04 - d= 0,ls=0.0,diis 3 -2234.4182141010 -5.73D-04 7.64D-04 1.39D-04 189.1 + d= 0,ls=0.0,diis 3 -2234.4182140921 -5.72D-04 7.64D-04 1.39D-04 21.9 3.57D-04 9.79D-05 - d= 0,ls=0.0,diis 4 -2234.4182798222 -6.57D-05 5.65D-05 2.24D-06 190.3 + d= 0,ls=0.0,diis 4 -2234.4182798213 -6.57D-05 5.66D-05 2.24D-06 22.0 2.11D-04 3.40D-06 - d= 0,ls=0.0,diis 5 -2234.4182820355 -2.21D-06 1.23D-05 3.13D-08 191.5 - 5.20D-05 9.26D-08 - d= 0,ls=0.0,diis 6 -2234.4182821103 -7.48D-08 1.11D-06 8.90D-11 192.7 - 1.53D-06 9.63D-11 + d= 0,ls=0.0,diis 5 -2234.4182820350 -2.21D-06 1.23D-05 3.13D-08 22.1 + 5.20D-05 9.27D-08 + d= 0,ls=0.0,diis 6 -2234.4182821098 -7.48D-08 1.11D-06 8.92D-11 22.2 + 1.53D-06 9.62D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2234.418282110256 - One electron energy = -3110.731161584433 - Coulomb energy = 958.204074532105 - Exchange-Corr. energy = -81.891195057928 + Total DFT energy = -2234.418282109777 + One electron energy = -3110.731161438959 + Coulomb energy = 958.204074380753 + Exchange-Corr. energy = -81.891195051571 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 33.000000011806 - Total iterative time = 7.2s - + Total iterative time = 0.7s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 5 Occ=1.000000D+00 E=-4.897564D+01 - MO Center= 5.5D-18, 1.8D-17, -9.1D-18, r^2= 1.1D-02 + MO Center= 7.4D-18, -1.6D-17, 1.2D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.946490 1 As py 6 -0.293606 1 As px - + 8 0.707684 1 As pz 6 0.518778 1 As px + 7 -0.464418 1 As py + Vector 6 Occ=1.000000D+00 E=-7.245171D+00 - MO Center= -2.2D-16, -1.4D-16, 4.3D-17, r^2= 1.2D-01 + MO Center= -7.1D-17, -6.4D-17, -1.9D-16, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.119345 1 As s 2 -0.489527 1 As s - + Vector 7 Occ=1.000000D+00 E=-5.342034D+00 - MO Center= -1.2D-16, 5.3D-17, 5.7D-17, r^2= 1.3D-01 + MO Center= 6.4D-17, -6.2D-17, 3.4D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.071567 1 As py 7 0.428898 1 As py - + 11 0.975117 1 As pz 10 -0.456748 1 As py + 8 0.390293 1 As pz 7 -0.182815 1 As py + Vector 8 Occ=1.000000D+00 E=-5.342034D+00 - MO Center= 8.9D-17, 7.8D-17, -9.5D-17, r^2= 1.3D-01 + MO Center= -7.9D-18, 1.2D-16, 2.1D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.080369 1 As px 6 0.432421 1 As px - + 10 0.950152 1 As py 11 0.469321 1 As pz + 7 0.380301 1 As py 9 0.219247 1 As px + 8 0.187847 1 As pz + Vector 9 Occ=1.000000D+00 E=-5.342034D+00 - MO Center= -1.4D-16, -9.5D-18, -2.7D-16, r^2= 1.3D-01 + MO Center= 1.3D-16, 4.9D-17, 1.7D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.073369 1 As pz 8 0.429619 1 As pz - + 9 1.054230 1 As px 6 0.421959 1 As px + 10 -0.244362 1 As py + Vector 10 Occ=1.000000D+00 E=-1.846888D+00 - MO Center= 2.9D-16, -1.7D-17, -3.6D-17, r^2= 1.6D-01 + MO Center= -3.5D-17, -3.8D-17, -6.5D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.706594 1 As dxz - + 18 0.981484 1 As dxx 21 -0.602290 1 As dyy + 23 -0.379194 1 As dzz + Vector 11 Occ=1.000000D+00 E=-1.846888D+00 - MO Center= 6.0D-18, 1.1D-16, -5.6D-17, r^2= 1.6D-01 + MO Center= -7.7D-17, 2.4D-16, -1.8D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.556299 1 As dyz 18 0.362151 1 As dxx - 21 -0.353948 1 As dyy - + 19 1.402813 1 As dxy 20 -0.959545 1 As dxz + Vector 12 Occ=1.000000D+00 E=-1.846888D+00 - MO Center= -1.0D-18, 1.1D-16, 7.1D-18, r^2= 1.6D-01 + MO Center= 3.1D-17, -1.7D-16, -7.1D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.857125 1 As dyy 23 -0.800368 1 As dzz - 22 0.414027 1 As dyz - + 22 1.603876 1 As dyz 19 -0.363184 1 As dxy + 20 -0.313232 1 As dxz 21 -0.190404 1 As dyy + 23 0.187638 1 As dzz + Vector 13 Occ=1.000000D+00 E=-1.846888D+00 - MO Center= -2.1D-18, -5.6D-18, -3.1D-18, r^2= 1.6D-01 + MO Center= -1.9D-17, 3.0D-17, -9.9D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.918252 1 As dxx 22 -0.587180 1 As dyz - 23 -0.575222 1 As dzz 21 -0.343029 1 As dyy - + 20 0.869577 1 As dxz 23 0.760458 1 As dzz + 21 -0.658966 1 As dyy 19 0.370246 1 As dxy + Vector 14 Occ=1.000000D+00 E=-1.846888D+00 - MO Center= 2.4D-16, -7.1D-17, 2.3D-18, r^2= 1.6D-01 + MO Center= 4.2D-17, -1.9D-17, -7.2D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.712456 1 As dxy - + 20 1.081751 1 As dxz 19 0.841159 1 As dxy + 22 0.596661 1 As dyz 23 -0.459618 1 As dzz + 21 0.369353 1 As dyy + Vector 15 Occ=1.000000D+00 E=-6.729451D-01 - MO Center= 1.2D-16, -1.7D-16, -1.1D-17, r^2= 1.3D+00 + MO Center= -1.7D-16, 4.8D-16, 3.3D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646594 1 As s 5 0.488174 1 As s 3 -0.432585 1 As s 2 0.150065 1 As s - + Vector 16 Occ=1.000000D+00 E=-2.824987D-01 - MO Center= -1.3D-16, 5.3D-16, 1.8D-16, r^2= 2.1D+00 + MO Center= -3.0D-16, 6.4D-17, -1.5D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.784252 1 As py 10 -0.314318 1 As py - 16 -0.307517 1 As py 12 -0.173300 1 As px - + 14 0.800376 1 As pz 11 -0.320781 1 As pz + 17 -0.313839 1 As pz + Vector 17 Occ=1.000000D+00 E=-2.824987D-01 - MO Center= -1.6D-16, -2.9D-17, 2.4D-16, r^2= 2.1D+00 + MO Center= -2.4D-16, -3.0D-16, -2.8D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.790611 1 As px 9 -0.316867 1 As px - 15 -0.310010 1 As px 13 0.160660 1 As py - + 13 0.749410 1 As py 12 0.309493 1 As px + 10 -0.300354 1 As py 16 -0.293854 1 As py + Vector 18 Occ=1.000000D+00 E=-2.824987D-01 - MO Center= -2.1D-16, -4.1D-16, 3.4D-16, r^2= 2.1D+00 + MO Center= 4.1D-16, -3.8D-16, 2.2D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.797867 1 As pz 11 -0.319775 1 As pz - 17 -0.312855 1 As pz - + 12 0.743589 1 As px 9 -0.298021 1 As px + 13 -0.299413 1 As py 15 -0.291572 1 As px + Vector 19 Occ=0.000000D+00 E= 2.078063D-01 - MO Center= 2.5D-14, 5.3D-15, 4.6D-15, r^2= 4.1D+00 + MO Center= -1.8D-14, 1.5D-15, 1.7D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.092098 1 As s 4 -1.750280 1 As s 24 -0.577005 1 As dxx 27 -0.577005 1 As dyy 29 -0.577005 1 As dzz - + Vector 20 Occ=0.000000D+00 E= 2.146473D-01 - MO Center= -5.3D-17, -5.3D-15, 4.4D-16, r^2= 5.5D+00 + MO Center= 1.8D-14, 7.4D-15, -7.3D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.273752 1 As py 13 1.132219 1 As py - 10 -0.315181 1 As py - + 15 1.101679 1 As px 12 0.979266 1 As px + 16 0.463472 1 As py 17 -0.456591 1 As pz + 13 0.411974 1 As py 14 -0.405857 1 As pz + 9 -0.272603 1 As px + Vector 21 Occ=0.000000D+00 E= 2.146473D-01 - MO Center= -8.8D-15, -1.2D-15, -1.4D-14, r^2= 5.5D+00 + MO Center= -3.4D-15, -3.8D-16, -8.3D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.090816 1 As pz 14 0.969610 1 As pz - 15 0.662772 1 As px 12 0.589128 1 As px - 11 -0.269915 1 As pz 9 -0.163998 1 As px - + 17 1.187243 1 As pz 14 1.055323 1 As pz + 15 0.475217 1 As px 12 0.422413 1 As px + 11 -0.293775 1 As pz + Vector 22 Occ=0.000000D+00 E= 2.146473D-01 - MO Center= -1.5D-14, 1.2D-15, 9.3D-15, r^2= 5.5D+00 + MO Center= 3.3D-15, -8.9D-15, -9.9D-16, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.094131 1 As px 12 0.972557 1 As px - 17 -0.658145 1 As pz 14 -0.585015 1 As pz - 9 -0.270735 1 As px 11 0.162853 1 As pz - + 16 1.191877 1 As py 13 1.059442 1 As py + 15 -0.444354 1 As px 12 -0.394980 1 As px + 10 -0.294921 1 As py + Vector 23 Occ=0.000000D+00 E= 4.517721D-01 - MO Center= 2.4D-17, 1.1D-16, 2.1D-16, r^2= 1.8D+00 + MO Center= -1.1D-17, 2.5D-17, 2.3D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.013914 1 As dxx 29 -0.576041 1 As dzz - 27 -0.437872 1 As dyy 18 -0.248199 1 As dxx - + 24 0.971713 1 As dxx 27 -0.564724 1 As dyy + 25 0.506170 1 As dxy 29 -0.406988 1 As dzz + 18 -0.237869 1 As dxx + Vector 24 Occ=0.000000D+00 E= 4.517721D-01 - MO Center= 2.7D-17, -6.4D-17, -3.2D-16, r^2= 1.8D+00 + MO Center= 5.5D-17, -3.2D-16, 1.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.390658 1 As dyz 26 -0.519661 1 As dxz - 27 -0.490733 1 As dyy 29 0.384686 1 As dzz - 25 0.351838 1 As dxy 22 -0.340423 1 As dyz - + 29 0.932734 1 As dzz 27 -0.823411 1 As dyy + 23 -0.228327 1 As dzz 21 0.201565 1 As dyy + Vector 25 Occ=0.000000D+00 E= 4.517721D-01 - MO Center= 9.5D-17, 3.9D-16, 1.1D-16, r^2= 1.8D+00 + MO Center= 9.7D-18, -4.3D-17, 2.0D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.591089 1 As dxy 26 0.589923 1 As dxz - 19 -0.389488 1 As dxy 27 0.262278 1 As dyy - 29 -0.211190 1 As dzz - + 28 1.689927 1 As dyz 26 -0.511273 1 As dxz + 22 -0.413682 1 As dyz + Vector 26 Occ=0.000000D+00 E= 4.517721D-01 - MO Center= -1.3D-16, 7.5D-19, -5.6D-16, r^2= 1.8D+00 + MO Center= 1.2D-16, -8.0D-17, -1.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.774482 1 As dyz 27 0.735353 1 As dyy - 29 -0.718486 1 As dzz 26 -0.577885 1 As dxz - 25 -0.282116 1 As dxy 22 -0.189588 1 As dyz - 21 -0.180009 1 As dyy 23 0.175880 1 As dzz - + 26 1.360792 1 As dxz 25 1.049345 1 As dxy + 28 0.349433 1 As dyz 20 -0.333113 1 As dxz + 19 -0.256872 1 As dxy + Vector 27 Occ=0.000000D+00 E= 4.517721D-01 - MO Center= 1.9D-16, 2.0D-16, -3.1D-16, r^2= 1.8D+00 + MO Center= 1.3D-16, 8.3D-17, -5.4D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.474444 1 As dxz 28 0.746777 1 As dyz - 25 -0.624682 1 As dxy 20 -0.360934 1 As dxz - 22 -0.182806 1 As dyz 19 0.152918 1 As dxy - + 25 1.324018 1 As dxy 26 -1.001969 1 As dxz + 28 -0.381850 1 As dyz 19 -0.324110 1 As dxy + 24 -0.267167 1 As dxx 20 0.245275 1 As dxz + 27 0.185915 1 As dyy + Vector 28 Occ=0.000000D+00 E= 1.275219D+00 - MO Center= 7.6D-17, -8.3D-17, -5.4D-17, r^2= 2.6D+00 + MO Center= 1.2D-16, 6.1D-17, 5.5D-17, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.451871 1 As s 24 -1.829448 1 As dxx @@ -16482,186 +20303,182 @@ set dft:direct F 4 0.774067 1 As s 3 -0.584588 1 As s 2 0.186341 1 As s 18 -0.167314 1 As dxx 21 -0.167314 1 As dyy 23 -0.167314 1 As dzz - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 5 Occ=1.000000D+00 E=-4.896852D+01 - MO Center= -1.1D-17, 4.4D-17, -2.9D-17, r^2= 1.1D-02 + MO Center= -1.2D-17, 1.1D-17, -5.1D-18, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.709560 1 As py 8 -0.604950 1 As pz - 6 0.340801 1 As px - + 6 0.886135 1 As px 7 -0.409177 1 As py + 8 0.181450 1 As pz + Vector 6 Occ=1.000000D+00 E=-7.230616D+00 - MO Center= 1.7D-17, -2.4D-17, -2.3D-17, r^2= 1.2D-01 + MO Center= -2.0D-16, -1.3D-17, -2.6D-16, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.119445 1 As s 2 -0.490044 1 As s - + Vector 7 Occ=1.000000D+00 E=-5.324941D+00 - MO Center= 3.8D-17, 2.9D-16, 6.1D-17, r^2= 1.3D-01 + MO Center= -3.4D-17, -3.9D-17, -2.9D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.996473 1 As py 11 0.411866 1 As pz - 7 0.398828 1 As py 8 0.164845 1 As pz - + 10 0.736639 1 As py 9 -0.661583 1 As px + 11 0.438725 1 As pz 7 0.294833 1 As py + 6 -0.264792 1 As px 8 0.175596 1 As pz + Vector 8 Occ=1.000000D+00 E=-5.324941D+00 - MO Center= -4.5D-17, 4.7D-17, -3.4D-17, r^2= 1.3D-01 + MO Center= 9.2D-17, -2.1D-16, -1.2D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.077208 1 As px 6 0.431142 1 As px - + 10 0.762841 1 As py 11 -0.640949 1 As pz + 9 0.424344 1 As px 7 0.305320 1 As py + 8 -0.256533 1 As pz 6 0.169839 1 As px + Vector 9 Occ=1.000000D+00 E=-5.324941D+00 - MO Center= 1.4D-17, -1.6D-16, -1.1D-16, r^2= 1.3D-01 + MO Center= 1.2D-17, -6.4D-17, 6.9D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.998204 1 As pz 10 -0.417355 1 As py - 8 0.399521 1 As pz 7 -0.167042 1 As py - + 11 0.754662 1 As pz 9 0.745017 1 As px + 8 0.302046 1 As pz 6 0.298186 1 As px + 10 0.219648 1 As py + Vector 10 Occ=1.000000D+00 E=-1.831366D+00 - MO Center= -9.8D-17, 1.6D-17, 4.6D-17, r^2= 1.6D-01 + MO Center= -1.4D-17, 1.4D-17, -5.4D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.691191 1 As dxz 21 -0.166120 1 As dyy - + 18 0.965394 1 As dxx 21 -0.665514 1 As dyy + 23 -0.299880 1 As dzz + Vector 11 Occ=1.000000D+00 E=-1.831366D+00 - MO Center= 8.8D-18, 1.7D-17, 8.5D-17, r^2= 1.6D-01 + MO Center= 4.4D-17, 8.1D-18, -8.2D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.942272 1 As dyy 23 -0.676963 1 As dzz - 18 -0.265309 1 As dxx 20 0.265057 1 As dxz - 22 -0.228618 1 As dyz - + 23 0.938871 1 As dzz 21 -0.728098 1 As dyy + 18 -0.210773 1 As dxx 19 0.203418 1 As dxy + Vector 12 Occ=1.000000D+00 E=-1.831366D+00 - MO Center= 1.7D-17, 5.7D-17, -7.9D-17, r^2= 1.6D-01 + MO Center= -6.6D-17, 1.0D-16, -1.0D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.595266 1 As dyz 19 -0.471981 1 As dxy - 23 -0.239194 1 As dzz 18 0.168217 1 As dxx - + 19 1.672352 1 As dxy 20 -0.299754 1 As dxz + 22 -0.175214 1 As dyz + Vector 13 Occ=1.000000D+00 E=-1.831366D+00 - MO Center= -6.0D-18, 2.3D-17, 8.4D-18, r^2= 1.6D-01 + MO Center= 9.7D-18, 5.9D-17, 8.2D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.626812 1 As dxy 22 0.403111 1 As dyz - 18 0.205091 1 As dxx 23 -0.156723 1 As dzz - + 22 1.706563 1 As dyz 19 0.172711 1 As dxy + Vector 14 Occ=1.000000D+00 E=-1.831366D+00 - MO Center= 3.5D-16, -3.0D-17, 2.7D-17, r^2= 1.6D-01 + MO Center= 2.2D-17, -7.4D-18, -3.3D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.915984 1 As dxx 23 -0.663216 1 As dzz - 22 -0.444290 1 As dyz 19 -0.268725 1 As dxy - 21 -0.252768 1 As dyy - + 20 1.688638 1 As dxz 19 0.298567 1 As dxy + Vector 15 Occ=1.000000D+00 E=-5.015266D-01 - MO Center= -1.8D-16, -4.3D-16, 6.1D-16, r^2= 1.3D+00 + MO Center= 6.6D-17, 2.8D-16, -2.1D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.593712 1 As s 5 0.539582 1 As s 3 -0.444811 1 As s - - Vector 16 Occ=0.000000D+00 E=-3.097325D-02 - MO Center= -5.4D-16, 5.8D-16, 6.0D-16, r^2= 2.8D+00 + + Vector 16 Occ=0.000000D+00 E=-3.097327D-02 + MO Center= -2.5D-16, 3.1D-16, 1.5D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.488030 1 As py 16 -0.406428 1 As py - 12 0.295379 1 As px 14 -0.246079 1 As pz - 15 -0.245990 1 As px 10 -0.211907 1 As py - 17 0.204934 1 As pz - - Vector 17 Occ=0.000000D+00 E=-3.097325D-02 - MO Center= -5.6D-16, -6.5D-16, 4.1D-16, r^2= 2.8D+00 + 14 0.567454 1 As pz 17 -0.472573 1 As pz + 11 -0.246394 1 As pz 13 0.245008 1 As py + 16 -0.204042 1 As py + + Vector 17 Occ=0.000000D+00 E=-3.097327D-02 + MO Center= -8.4D-17, 1.8D-16, -8.0D-17, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.504344 1 As pz 17 -0.420015 1 As pz - 13 0.336446 1 As py 16 -0.280190 1 As py - 11 -0.218991 1 As pz - - Vector 18 Occ=0.000000D+00 E=-3.097325D-02 - MO Center= -1.0D-15, 8.5D-17, -2.0D-16, r^2= 2.8D+00 + 12 0.608387 1 As px 15 -0.506662 1 As px + 9 -0.264168 1 As px + + Vector 18 Occ=0.000000D+00 E=-3.097327D-02 + MO Center= -1.6D-16, 2.4D-16, -1.4D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.529443 1 As px 15 -0.440917 1 As px - 14 0.266569 1 As pz 9 -0.229889 1 As px - 17 -0.221997 1 As pz 13 -0.186032 1 As py - 16 0.154927 1 As py - + 13 0.557030 1 As py 16 -0.463892 1 As py + 14 -0.252578 1 As pz 10 -0.241868 1 As py + 17 0.210345 1 As pz + Vector 19 Occ=0.000000D+00 E= 2.903298D-01 - MO Center= 1.3D-14, 1.2D-14, 2.3D-14, r^2= 4.1D+00 + MO Center= -1.1D-14, 2.3D-14, -1.1D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.191742 1 As s 4 -1.733107 1 As s 24 -0.637518 1 As dxx 27 -0.637518 1 As dyy 29 -0.637518 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.083221D-01 - MO Center= -8.8D-15, 3.9D-15, -1.1D-15, r^2= 4.8D+00 + + Vector 20 Occ=0.000000D+00 E= 3.083220D-01 + MO Center= -1.1D-17, 1.0D-15, 7.6D-15, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.133271 1 As px 15 1.097950 1 As px - 13 -0.509194 1 As py 16 -0.493324 1 As py - 9 -0.328538 1 As px 14 0.152402 1 As pz - - Vector 21 Occ=0.000000D+00 E= 3.083221D-01 - MO Center= -7.2D-15, -1.6D-14, -1.6D-15, r^2= 4.8D+00 + 14 1.239697 1 As pz 17 1.201059 1 As pz + 11 -0.359392 1 As pz 13 0.172655 1 As py + 16 0.167274 1 As py + + Vector 21 Occ=0.000000D+00 E= 3.083220D-01 + MO Center= -7.8D-15, -1.5D-14, 2.2D-15, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.142763 1 As py 16 1.107147 1 As py - 12 0.498462 1 As px 15 0.482926 1 As px - 10 -0.331290 1 As py - - Vector 22 Occ=0.000000D+00 E= 3.083221D-01 - MO Center= 3.1D-15, 6.8D-16, -2.0D-14, r^2= 4.8D+00 + 13 1.105854 1 As py 16 1.071387 1 As py + 12 0.564295 1 As px 15 0.546707 1 As px + 10 -0.320590 1 As py 9 -0.163591 1 As px + 14 -0.159588 1 As pz 17 -0.154614 1 As pz + + Vector 22 Occ=0.000000D+00 E= 3.083220D-01 + MO Center= 1.8D-14, -9.2D-15, 1.1D-15, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.237395 1 As pz 17 1.198829 1 As pz - 11 -0.358724 1 As pz 12 -0.184502 1 As px - 15 -0.178751 1 As px - + 12 1.117243 1 As px 15 1.082421 1 As px + 13 -0.560435 1 As py 16 -0.542968 1 As py + 9 -0.323892 1 As px 10 0.162472 1 As py + Vector 23 Occ=0.000000D+00 E= 5.699540D-01 - MO Center= 1.5D-16, -2.1D-16, -1.0D-15, r^2= 1.8D+00 + MO Center= 1.4D-16, -1.5D-17, 5.4D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.889727 1 As dzz 27 0.818224 1 As dyy - 26 0.418008 1 As dxz 23 0.208918 1 As dzz - 21 -0.192128 1 As dyy 25 0.150873 1 As dxy - + 26 1.741741 1 As dxz 20 -0.408981 1 As dxz + 25 0.257809 1 As dxy + Vector 24 Occ=0.000000D+00 E= 5.699540D-01 - MO Center= 9.5D-16, 7.9D-17, -5.4D-18, r^2= 1.8D+00 + MO Center= 1.1D-16, 6.7D-17, -7.4D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.013348 1 As dxx 27 -0.545515 1 As dyy - 29 -0.467833 1 As dzz 18 -0.237946 1 As dxx - 26 -0.185815 1 As dxz - + 29 1.018668 1 As dzz 24 -0.549289 1 As dxx + 27 -0.469379 1 As dyy 23 -0.239195 1 As dzz + Vector 25 Occ=0.000000D+00 E= 5.699540D-01 - MO Center= 1.6D-16, 4.8D-16, -9.0D-16, r^2= 1.8D+00 + MO Center= 5.6D-17, -3.9D-17, 3.5D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.739635 1 As dyz 22 -0.408486 1 As dyz - 26 0.267458 1 As dxz 25 -0.165059 1 As dxy - + 27 -0.900064 1 As dyy 24 0.855132 1 As dxx + 21 0.211345 1 As dyy 18 -0.200795 1 As dxx + 28 0.157250 1 As dyz + Vector 26 Occ=0.000000D+00 E= 5.699540D-01 - MO Center= 8.8D-16, -1.1D-16, 1.4D-16, r^2= 1.8D+00 + MO Center= 1.4D-19, -2.4D-16, -8.2D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.521938 1 As dxy 26 -0.852874 1 As dxz - 19 -0.357368 1 As dxy 28 0.274783 1 As dyz - 20 0.200264 1 As dxz - + 28 1.736196 1 As dyz 22 -0.407678 1 As dyz + 25 0.299605 1 As dxy + Vector 27 Occ=0.000000D+00 E= 5.699540D-01 - MO Center= 2.9D-16, 1.8D-16, 4.1D-16, r^2= 1.8D+00 + MO Center= 3.3D-16, -3.2D-16, -8.5D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.456670 1 As dxz 25 0.873038 1 As dxy - 20 -0.342043 1 As dxz 27 -0.269711 1 As dyy - 19 -0.204999 1 As dxy 29 0.176632 1 As dzz - + 25 1.723721 1 As dxy 19 -0.404749 1 As dxy + 28 -0.283069 1 As dyz 26 -0.265329 1 As dxz + Vector 28 Occ=0.000000D+00 E= 1.357856D+00 - MO Center= 5.3D-17, -2.1D-16, -1.5D-16, r^2= 2.5D+00 + MO Center= 1.1D-16, -1.4D-16, -1.1D-18, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.350221 1 As s 24 -1.806465 1 As dxx @@ -16669,46 +20486,149 @@ set dft:direct F 4 0.824833 1 As s 3 -0.604775 1 As s 2 0.188952 1 As s 18 -0.154247 1 As dxx 21 -0.154247 1 As dyy 23 -0.154247 1 As dzz - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 8 9 10 - overlap 1.000 1.000 0.784 0.879 0.673 1.000 0.965 0.997 0.963 0.973 + beta 1 2 3 4 5 6 8 7 7 10 + overlap 1.000 1.000 0.703 0.911 0.790 1.000 0.870 0.649 0.748 0.992 alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 14 13 15 17 18 17 19 21 - overlap 0.883 0.883 0.980 0.957 1.000 0.680 0.809 0.715 0.999 0.897 + beta 12 13 11 14 15 16 18 17 19 21 + overlap 0.872 0.895 0.853 0.710 1.000 0.945 0.773 0.815 0.999 0.744 alpha 21 22 23 24 25 26 27 28 29 - beta 22 20 24 25 27 23 26 28 29 - overlap 0.755 0.728 0.975 0.716 0.641 0.699 0.639 0.999 1.000 + beta 20 22 25 24 26 23 27 28 29 + overlap 0.915 0.712 0.830 0.894 0.941 0.840 0.835 0.999 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7511 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.83E-4 2.85E-4 2.86E-4 4.77E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.55E-2 6.70E-2 6.79E-2 6.79E-2 6.79E-2 6.79E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.67 0.67 0.67 0.67 0.67 0.67 0.11 0.0 0.0 0.0 +dft:xcrho 42 63 90 0.24 0.25 0.27 0.24 0.25 0.26 2.91E-3 0.0 0.0 0.0 +dft:tabcd 42 63 90 0.16 0.16 0.17 0.16 0.16 0.17 1.84E-3 0.0 0.0 0.0 +dft:ebf 42 63 90 4.40E-2 4.70E-2 5.20E-2 4.37E-2 4.59E-2 4.81E-2 5.34E-4 0.0 0.0 0.0 +dft:excf 42 63 90 2.20E-2 2.45E-2 2.80E-2 2.34E-2 2.49E-2 2.66E-2 2.95E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.75E-3 3.00E-3 1.76E-3 1.76E-3 1.76E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.65E-5 4.77E-5 5.15E-5 8.58E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 9.99E-4 1.00E-3 1.45E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 5.00E-3 4.79E-3 4.79E-3 4.79E-3 7.99E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.67 0.67 0.67 0.68 0.68 0.68 0.11 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.00E-3 2.00E-3 3.66E-3 3.75E-3 3.79E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 1.00E-2 1.20E-2 1.25E-2 1.26E-2 1.26E-2 1.26E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.75 0.76 0.76 0.77 0.77 0.77 0.77 0.0 0.0 0.0 +dft:total 1 1 1 0.77 0.77 0.78 0.78 0.78 0.78 0.78 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s - Task times cpu: 7.8s wall: 7.8s - - + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.567900 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F T T F 0.000000 1.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -16726,12 +20646,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.568 + M08-SO gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -16743,7 +20663,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16758,7 +20678,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -16767,18 +20687,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.56790000 Hartree-Fock Exchange - 1.00000000 M08-SO Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -16787,228 +20701,234 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 22.3 + Time prior to 1st pass: 22.3 - Time after variat. SCF: 193.3 - Time prior to 1st pass: 193.3 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2234.2060841326 -2.23D+03 1.38D-02 2.45D-01 194.5 + d= 0,ls=0.0,diis 1 -2234.2060834411 -2.23D+03 1.38D-02 2.45D-01 22.4 4.58D-03 2.24D-01 - d= 0,ls=0.0,diis 2 -2234.2239017094 -1.78D-02 3.81D-03 1.45D-03 195.7 + d= 0,ls=0.0,diis 2 -2234.2239012932 -1.78D-02 3.81D-03 1.45D-03 22.6 2.53D-03 6.76D-04 - d= 0,ls=0.0,diis 3 -2234.2246385927 -7.37D-04 9.74D-04 2.34D-04 196.9 + d= 0,ls=0.0,diis 3 -2234.2246386089 -7.37D-04 9.74D-04 2.34D-04 22.7 3.48D-04 1.32D-04 - d= 0,ls=0.0,diis 4 -2234.2247477116 -1.09D-04 4.97D-05 1.14D-06 198.1 + d= 0,ls=0.0,diis 4 -2234.2247477112 -1.09D-04 4.97D-05 1.14D-06 22.8 1.21D-04 1.63D-06 - d= 0,ls=0.0,diis 5 -2234.2247487328 -1.02D-06 8.00D-06 2.02D-08 199.3 + d= 0,ls=0.0,diis 5 -2234.2247487320 -1.02D-06 7.99D-06 2.02D-08 22.9 3.81D-05 7.51D-08 - d= 0,ls=0.0,diis 6 -2234.2247487864 -5.36D-08 1.35D-06 1.63D-10 200.4 + d= 0,ls=0.0,diis 6 -2234.2247487856 -5.35D-08 1.35D-06 1.63D-10 23.0 3.83D-06 6.14D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2234.224748786360 - One electron energy = -3110.518659586935 - Coulomb energy = 957.980880637844 - Exchange-Corr. energy = -81.686969837269 + Total DFT energy = -2234.224748785584 + One electron energy = -3110.518659612467 + Coulomb energy = 957.980880665922 + Exchange-Corr. energy = -81.686969839039 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 33.000000012994 - Total iterative time = 7.2s - + Total iterative time = 0.7s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 5 Occ=1.000000D+00 E=-4.889365D+01 - MO Center= 8.0D-17, 5.6D-17, -4.0D-17, r^2= 1.1D-02 + MO Center= -1.5D-17, -4.9D-18, 1.1D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.797695 1 As px 7 0.443739 1 As py - 8 -0.390329 1 As pz - + 6 0.837022 1 As px 7 -0.533800 1 As py + Vector 6 Occ=1.000000D+00 E=-7.207422D+00 - MO Center= 2.0D-16, 2.9D-17, 3.3D-17, r^2= 1.2D-01 + MO Center= -1.7D-16, 7.8D-17, -8.6D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.116986 1 As s 2 -0.488778 1 As s - + Vector 7 Occ=1.000000D+00 E=-5.312122D+00 - MO Center= 1.5D-17, -1.9D-16, -1.1D-16, r^2= 1.3D-01 + MO Center= -3.5D-17, -5.6D-16, -2.6D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.979837 1 As pz 10 -0.440637 1 As py - 8 0.392289 1 As pz 7 -0.176414 1 As py - + 10 1.069795 1 As py 7 0.428305 1 As py + Vector 8 Occ=1.000000D+00 E=-5.312122D+00 - MO Center= 2.1D-17, -8.8D-17, -2.7D-16, r^2= 1.3D-01 + MO Center= 9.6D-18, 2.7D-17, 3.2D-18, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.986141 1 As py 11 0.443828 1 As pz - 7 0.394813 1 As py 8 0.177692 1 As pz - + 11 1.060902 1 As pz 8 0.424744 1 As pz + 9 -0.185619 1 As px + Vector 9 Occ=1.000000D+00 E=-5.312122D+00 - MO Center= -4.2D-16, 1.7D-16, -1.9D-16, r^2= 1.3D-01 + MO Center= 4.8D-16, 8.2D-17, 3.1D-18, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.074352 1 As px 6 0.430129 1 As px - + 9 1.060034 1 As px 6 0.424397 1 As px + 11 0.174029 1 As pz + Vector 10 Occ=1.000000D+00 E=-1.854657D+00 - MO Center= 4.8D-17, -4.6D-17, -5.5D-17, r^2= 1.6D-01 + MO Center= -3.7D-17, 1.4D-16, -1.8D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.913628 1 As dxz 21 0.797175 1 As dyy - 23 -0.596581 1 As dzz 18 -0.200594 1 As dxx - 19 0.190492 1 As dxy - + 18 0.907222 1 As dxx 21 -0.781113 1 As dyy + 22 0.153838 1 As dyz 19 0.150793 1 As dxy + Vector 11 Occ=1.000000D+00 E=-1.854657D+00 - MO Center= -4.5D-18, 1.4D-18, 6.2D-17, r^2= 1.6D-01 + MO Center= -1.1D-16, 5.3D-17, 2.0D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.433124 1 As dxz 21 -0.467953 1 As dyy - 23 0.467035 1 As dzz - + 19 1.668441 1 As dxy 20 -0.263295 1 As dxz + 22 -0.223102 1 As dyz + Vector 12 Occ=1.000000D+00 E=-1.854657D+00 - MO Center= 7.9D-17, -3.5D-17, -2.0D-17, r^2= 1.6D-01 + MO Center= 1.9D-17, 5.7D-17, 2.1D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.649005 1 As dxy 22 -0.411929 1 As dyz - + 22 1.686047 1 As dyz 19 0.201613 1 As dxy + Vector 13 Occ=1.000000D+00 E=-1.854657D+00 - MO Center= 1.4D-18, 1.7D-17, -3.8D-18, r^2= 1.6D-01 + MO Center= -5.7D-17, 4.6D-17, 1.3D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.635155 1 As dyz 19 0.394213 1 As dxy - 23 -0.172244 1 As dzz 18 0.167510 1 As dxx - + 20 1.579985 1 As dxz 23 0.367230 1 As dzz + 21 -0.202834 1 As dyy 18 -0.164396 1 As dxx + 19 0.163490 1 As dxy + Vector 14 Occ=1.000000D+00 E=-1.854657D+00 - MO Center= 1.8D-16, 1.7D-17, 3.9D-17, r^2= 1.6D-01 + MO Center= -4.1D-17, -1.0D-17, -4.1D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.951827 1 As dxx 23 -0.614523 1 As dzz - 21 -0.337304 1 As dyy 22 -0.272748 1 As dyz - 20 0.209203 1 As dxz 19 -0.183327 1 As dxy - + 23 0.898230 1 As dzz 20 -0.614033 1 As dxz + 21 -0.574999 1 As dyy 18 -0.323231 1 As dxx + 19 -0.269680 1 As dxy + Vector 15 Occ=1.000000D+00 E=-6.648345D-01 - MO Center= -9.8D-17, 2.3D-16, 1.3D-15, r^2= 1.2D+00 + MO Center= 3.7D-16, 3.9D-16, 2.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.675368 1 As s 5 0.497076 1 As s 3 -0.439661 1 As s 2 0.154220 1 As s - + Vector 16 Occ=1.000000D+00 E=-2.731654D-01 - MO Center= 1.3D-16, 2.2D-17, 2.4D-17, r^2= 2.2D+00 + MO Center= -3.4D-16, 2.7D-16, 7.2D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.762986 1 As py 16 -0.319348 1 As py - 10 -0.308578 1 As py 12 -0.232120 1 As px - + 14 0.602124 1 As pz 13 -0.416824 1 As py + 12 0.317147 1 As px 17 -0.252019 1 As pz + 11 -0.243520 1 As pz 16 0.174462 1 As py + 10 0.168578 1 As py + Vector 17 Occ=1.000000D+00 E=-2.731654D-01 - MO Center= 5.7D-17, 8.4D-16, -6.7D-16, r^2= 2.2D+00 + MO Center= -5.8D-16, -3.1D-16, -1.6D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.639321 1 As pz 12 -0.449615 1 As px - 17 -0.267588 1 As pz 11 -0.258564 1 As pz - 15 0.188187 1 As px 9 0.181840 1 As px - 13 -0.161222 1 As py - + 13 0.614150 1 As py 12 0.479487 1 As px + 16 -0.257053 1 As py 10 -0.248384 1 As py + 15 -0.200689 1 As px 9 -0.193921 1 As px + 14 0.172597 1 As pz + Vector 18 Occ=1.000000D+00 E=-2.731654D-01 - MO Center= -5.8D-16, 3.9D-16, 2.2D-16, r^2= 2.2D+00 + MO Center= -6.5D-18, -9.4D-17, -1.1D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.617125 1 As px 14 0.476755 1 As pz - 15 -0.258298 1 As px 9 -0.249587 1 As px - 17 -0.199546 1 As pz 11 -0.192817 1 As pz - 13 0.169522 1 As py - + 12 0.553523 1 As px 14 -0.494504 1 As pz + 13 -0.293181 1 As py 15 -0.231677 1 As px + 9 -0.223864 1 As px 17 0.206975 1 As pz + 11 0.199995 1 As pz + Vector 19 Occ=0.000000D+00 E= 1.873406D-01 - MO Center= 2.9D-15, -2.7D-14, 1.8D-14, r^2= 4.1D+00 + MO Center= 1.7D-15, 1.8D-15, -2.8D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.086267 1 As s 4 -1.749066 1 As s 24 -0.570675 1 As dxx 27 -0.570675 1 As dyy 29 -0.570675 1 As dzz - + Vector 20 Occ=0.000000D+00 E= 2.046629D-01 - MO Center= 7.3D-15, 4.7D-15, -2.0D-14, r^2= 5.4D+00 + MO Center= 2.7D-17, -2.1D-15, 1.9D-17, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.165444 1 As pz 14 1.048173 1 As pz - 15 -0.429613 1 As px 12 -0.386385 1 As px - 11 -0.294140 1 As pz 16 -0.289761 1 As py - 13 -0.260605 1 As py - + 16 1.275253 1 As py 13 1.146933 1 As py + 10 -0.321854 1 As py + Vector 21 Occ=0.000000D+00 E= 2.046629D-01 - MO Center= -1.7D-15, 2.1D-14, 4.7D-15, r^2= 5.4D+00 + MO Center= 1.2D-14, 3.1D-16, 1.7D-14, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.242105 1 As py 13 1.117121 1 As py - 10 -0.313488 1 As py 17 0.272342 1 As pz - 14 0.244938 1 As pz - + 17 1.034556 1 As pz 14 0.930456 1 As pz + 15 0.745802 1 As px 12 0.670758 1 As px + 11 -0.261106 1 As pz 9 -0.188229 1 As px + Vector 22 Occ=0.000000D+00 E= 2.046629D-01 - MO Center= -8.8D-15, 9.3D-17, -3.2D-15, r^2= 5.4D+00 + MO Center= -1.4D-14, -2.0D-16, 1.0D-14, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.196840 1 As px 12 1.076411 1 As px - 17 0.440862 1 As pz 14 0.396501 1 As pz - 9 -0.302064 1 As px - + 15 1.034438 1 As px 12 0.930350 1 As px + 17 -0.745968 1 As pz 14 -0.670906 1 As pz + 9 -0.261076 1 As px 11 0.188271 1 As pz + Vector 23 Occ=0.000000D+00 E= 4.488356D-01 - MO Center= 3.2D-16, -6.7D-16, -5.3D-16, r^2= 1.8D+00 + MO Center= -3.8D-16, -9.0D-17, -1.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.604084 1 As dyz 26 -0.625586 1 As dxz - 22 -0.391435 1 As dyz 25 -0.275866 1 As dxy - 29 0.169415 1 As dzz 20 0.152658 1 As dxz - + 25 1.546233 1 As dxy 28 0.802747 1 As dyz + 19 -0.377318 1 As dxy 22 -0.195890 1 As dyz + 24 -0.174081 1 As dxx + Vector 24 Occ=0.000000D+00 E= 4.488356D-01 - MO Center= 1.3D-17, 7.6D-17, -2.1D-16, r^2= 1.8D+00 + MO Center= 7.5D-17, 1.3D-16, -1.8D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.577835 1 As dxz 28 0.562020 1 As dyz - 25 -0.410938 1 As dxy 20 -0.385030 1 As dxz - 24 0.223704 1 As dxx - + 26 1.410738 1 As dxz 27 0.568935 1 As dyy + 24 -0.367510 1 As dxx 20 -0.344254 1 As dxz + 28 0.291701 1 As dyz 25 -0.232680 1 As dxy + 29 -0.201425 1 As dzz + Vector 25 Occ=0.000000D+00 E= 4.488356D-01 - MO Center= 7.7D-17, -4.6D-16, -2.5D-16, r^2= 1.8D+00 + MO Center= 7.0D-17, -3.0D-17, 1.9D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.331877 1 As dxy 24 -0.581681 1 As dxx - 26 0.474136 1 As dxz 28 0.328979 1 As dyz - 29 0.329794 1 As dzz 19 -0.325010 1 As dxy - 27 0.251887 1 As dyy - + 24 0.903352 1 As dxx 29 -0.800264 1 As dzz + 26 0.307153 1 As dxz 28 0.245628 1 As dyz + 18 -0.220440 1 As dxx 25 0.197975 1 As dxy + 23 0.195284 1 As dzz + Vector 26 Occ=0.000000D+00 E= 4.488356D-01 - MO Center= 6.1D-17, 2.4D-17, -2.3D-17, r^2= 1.8D+00 + MO Center= 3.2D-17, -1.6D-16, -2.4D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.039039 1 As dxy 24 0.799740 1 As dxx - 27 -0.540586 1 As dyy 29 -0.259155 1 As dzz - 19 -0.253551 1 As dxy 18 -0.195156 1 As dxx - 28 0.173959 1 As dyz - + 28 1.291713 1 As dyz 25 -0.636252 1 As dxy + 27 -0.552611 1 As dyy 29 0.406584 1 As dzz + 22 -0.315209 1 As dyz 26 0.265881 1 As dxz + 19 0.155261 1 As dxy + Vector 27 Occ=0.000000D+00 E= 4.488356D-01 - MO Center= 1.1D-17, 1.0D-16, -3.7D-16, r^2= 1.8D+00 + MO Center= 1.8D-16, -3.4D-16, -1.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.911799 1 As dzz 27 -0.810029 1 As dyy - 28 -0.317203 1 As dyz 23 -0.222501 1 As dzz - 21 0.197666 1 As dyy 25 -0.172002 1 As dxy - + 26 0.985888 1 As dxz 28 -0.818358 1 As dyz + 27 -0.630845 1 As dyy 25 0.488949 1 As dxy + 29 0.430972 1 As dzz 20 -0.240580 1 As dxz + 22 0.199699 1 As dyz 24 0.199873 1 As dxx + 21 0.153941 1 As dyy + Vector 28 Occ=0.000000D+00 E= 1.235390D+00 - MO Center= 9.9D-17, 1.7D-16, 1.2D-16, r^2= 2.6D+00 + MO Center= 1.6D-16, 1.7D-16, 1.1D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.448305 1 As s 24 -1.826363 1 As dxx @@ -17016,181 +20936,193 @@ set dft:direct F 4 0.751214 1 As s 3 -0.605991 1 As s 2 0.181563 1 As s 18 -0.153426 1 As dxx 21 -0.153426 1 As dyy 23 -0.153426 1 As dzz - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 5 Occ=1.000000D+00 E=-4.888672D+01 - MO Center= 2.1D-17, -1.2D-17, -1.3D-17, r^2= 1.1D-02 + MO Center= 3.1D-17, -3.1D-17, 1.7D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.739919 1 As px 8 -0.642523 1 As pz - 7 0.158814 1 As py - + 6 0.801059 1 As px 7 -0.450333 1 As py + 8 0.375556 1 As pz + Vector 6 Occ=1.000000D+00 E=-7.193832D+00 - MO Center= 2.8D-17, 1.2D-16, -2.1D-17, r^2= 1.2D-01 + MO Center= -4.0D-17, -1.2D-16, -7.3D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.120938 1 As s 2 -0.489112 1 As s - + Vector 7 Occ=1.000000D+00 E=-5.295025D+00 - MO Center= 1.3D-16, -4.5D-16, 1.2D-16, r^2= 1.3D-01 + MO Center= 6.7D-17, -1.0D-16, -2.6D-18, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.929065 1 As py 9 -0.466751 1 As px - 7 0.371946 1 As py 11 0.300124 1 As pz - 6 -0.186861 1 As px - + 9 0.984452 1 As px 10 0.409011 1 As py + 6 0.394120 1 As px 11 0.186165 1 As pz + 7 0.163745 1 As py + Vector 8 Occ=1.000000D+00 E=-5.295025D+00 - MO Center= -1.9D-16, 5.1D-17, 9.1D-17, r^2= 1.3D-01 + MO Center= -7.2D-17, -5.6D-17, 1.4D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.767537 1 As px 11 0.749246 1 As pz - 6 0.307279 1 As px 8 0.299957 1 As pz - + 11 1.042322 1 As pz 8 0.417288 1 As pz + 9 -0.255183 1 As px + Vector 9 Occ=1.000000D+00 E=-5.295025D+00 - MO Center= 1.5D-16, -6.7D-17, 3.0D-16, r^2= 1.3D-01 + MO Center= -8.0D-17, 2.6D-16, -1.9D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.720867 1 As pz 9 -0.603426 1 As px - 10 -0.536022 1 As py 8 0.288595 1 As pz - 6 -0.241579 1 As px 7 -0.214594 1 As py - + 10 0.992101 1 As py 7 0.397182 1 As py + 9 -0.369904 1 As px 11 -0.223605 1 As pz + Vector 10 Occ=1.000000D+00 E=-1.836437D+00 - MO Center= -1.9D-17, 7.0D-17, -2.6D-16, r^2= 1.6D-01 + MO Center= -4.5D-17, 3.7D-17, 1.8D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.967132 1 As dzz 21 -0.676679 1 As dyy - 18 -0.290453 1 As dxx - + 18 0.870409 1 As dxx 21 -0.839594 1 As dyy + Vector 11 Occ=1.000000D+00 E=-1.836437D+00 - MO Center= 5.9D-17, -1.0D-16, -3.1D-18, r^2= 1.6D-01 + MO Center= -2.1D-18, -6.5D-18, 7.8D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.655358 1 As dxy 22 -0.233680 1 As dyz - 18 -0.216415 1 As dxx 21 0.179326 1 As dyy - + 22 1.344363 1 As dyz 20 1.047663 1 As dxz + 19 0.212432 1 As dxy + Vector 12 Occ=1.000000D+00 E=-1.836437D+00 - MO Center= 1.5D-16, 3.6D-17, -1.7D-17, r^2= 1.6D-01 + MO Center= -2.0D-17, -2.2D-17, -8.2D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.916410 1 As dxx 21 -0.699838 1 As dyy - 19 0.367987 1 As dxy 23 -0.216573 1 As dzz - 22 -0.196815 1 As dyz 20 0.175554 1 As dxz - + 23 0.991358 1 As dzz 21 -0.522672 1 As dyy + 18 -0.468686 1 As dxx + Vector 13 Occ=1.000000D+00 E=-1.836437D+00 - MO Center= 4.7D-17, 1.2D-17, -3.1D-17, r^2= 1.6D-01 + MO Center= -1.2D-16, 2.3D-17, 4.8D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.709627 1 As dxz - + 20 1.316147 1 As dxz 22 -0.936640 1 As dyz + 19 -0.585745 1 As dxy + Vector 14 Occ=1.000000D+00 E=-1.836437D+00 - MO Center= -7.3D-19, -2.0D-17, 1.6D-17, r^2= 1.6D-01 + MO Center= 9.1D-17, -1.1D-17, -3.8D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.692294 1 As dyz 19 0.272801 1 As dxy - + 19 1.596619 1 As dxy 22 -0.513950 1 As dyz + 20 0.346661 1 As dxz + Vector 15 Occ=1.000000D+00 E=-5.222504D-01 - MO Center= 3.0D-16, -5.7D-17, 8.6D-16, r^2= 1.3D+00 + MO Center= 8.1D-17, 3.0D-16, 1.9D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.607090 1 As s 5 0.513919 1 As s 3 -0.447330 1 As s - - Vector 16 Occ=0.000000D+00 E=-3.757243D-02 - MO Center= 6.0D-17, 9.9D-17, 6.8D-16, r^2= 2.8D+00 + + Vector 16 Occ=0.000000D+00 E=-3.757240D-02 + MO Center= 2.8D-17, 2.9D-16, 1.5D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.608040 1 As py 16 -0.523237 1 As py - 10 -0.266636 1 As py - - Vector 17 Occ=0.000000D+00 E=-3.757243D-02 - MO Center= -4.9D-16, -1.4D-16, 3.7D-16, r^2= 2.8D+00 + 13 0.506408 1 As py 16 -0.435780 1 As py + 14 0.264015 1 As pz 17 -0.227193 1 As pz + 10 -0.222069 1 As py 12 -0.219509 1 As px + 15 0.188894 1 As px + + Vector 17 Occ=0.000000D+00 E=-3.757240D-02 + MO Center= 2.6D-17, 1.3D-16, -2.7D-17, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.552148 1 As px 15 -0.475141 1 As px - 14 0.262997 1 As pz 9 -0.242127 1 As px - 17 -0.226317 1 As pz - - Vector 18 Occ=0.000000D+00 E=-3.757243D-02 - MO Center= 1.3D-16, -4.0D-18, 3.9D-16, r^2= 2.8D+00 + 14 0.483510 1 As pz 17 -0.416075 1 As pz + 13 -0.329556 1 As py 16 0.283592 1 As py + 11 -0.212028 1 As pz 12 -0.178743 1 As px + 15 0.153813 1 As px + + Vector 18 Occ=0.000000D+00 E=-3.757240D-02 + MO Center= -2.0D-16, 9.6D-17, -2.4D-17, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.548367 1 As pz 17 -0.471886 1 As pz - 12 -0.263265 1 As px 11 -0.240468 1 As pz - 15 0.226548 1 As px - + 12 0.542406 1 As px 15 -0.466757 1 As px + 14 0.266180 1 As pz 9 -0.237855 1 As px + 17 -0.229056 1 As pz + Vector 19 Occ=0.000000D+00 E= 2.794679D-01 - MO Center= 2.4D-14, -1.4D-14, 5.2D-14, r^2= 4.2D+00 + MO Center= 1.4D-14, 1.9D-14, 2.4D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.213909 1 As s 4 -1.722345 1 As s 24 -0.647474 1 As dxx 27 -0.647474 1 As dyy 29 -0.647474 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.890905D-01 - MO Center= 1.5D-15, -6.1D-16, -5.0D-14, r^2= 4.8D+00 + + Vector 20 Occ=0.000000D+00 E= 2.890906D-01 + MO Center= -1.3D-15, 5.9D-15, -1.6D-14, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.255741 1 As pz 17 1.208190 1 As pz - 11 -0.366129 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.890905D-01 - MO Center= -2.6D-14, 3.6D-15, -7.1D-16, r^2= 4.8D+00 + 14 1.172416 1 As pz 17 1.128020 1 As pz + 13 -0.439810 1 As py 16 -0.423156 1 As py + 11 -0.341834 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.890906D-01 + MO Center= -4.9D-15, -2.6D-14, -9.3D-15, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.243282 1 As px 15 1.196202 1 As px - 9 -0.362496 1 As px 13 -0.176836 1 As py - 16 -0.170140 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.890905D-01 - MO Center= 1.5D-15, 1.1D-14, -6.0D-17, r^2= 4.8D+00 + 13 1.164879 1 As py 16 1.120768 1 As py + 14 0.418159 1 As pz 17 0.402324 1 As pz + 10 -0.339637 1 As py 12 0.215954 1 As px + 15 0.207776 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.890906D-01 + MO Center= -7.6D-15, 1.0D-15, 1.0D-15, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.243738 1 As py 16 1.196641 1 As py - 10 -0.362629 1 As py 12 0.177252 1 As px - 15 0.170540 1 As px - + 12 1.233433 1 As px 15 1.186726 1 As px + 9 -0.359625 1 As px 14 -0.170352 1 As pz + 13 -0.167511 1 As py 17 -0.163901 1 As pz + 16 -0.161168 1 As py + Vector 23 Occ=0.000000D+00 E= 5.560475D-01 - MO Center= 1.0D-16, -1.5D-16, -1.1D-15, r^2= 1.8D+00 + MO Center= 1.3D-16, -3.2D-16, 9.4D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.715820 1 As dyz 22 -0.405574 1 As dyz - 24 -0.230805 1 As dxx 26 0.160144 1 As dxz - + 27 -0.845744 1 As dyy 24 0.776779 1 As dxx + 26 0.671357 1 As dxz 21 0.199911 1 As dyy + 18 -0.183610 1 As dxx 28 0.160095 1 As dyz + 20 -0.158691 1 As dxz + Vector 24 Occ=0.000000D+00 E= 5.560475D-01 - MO Center= -1.8D-16, -1.5D-17, -2.0D-16, r^2= 1.8D+00 + MO Center= 1.1D-16, -1.7D-16, -9.1D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.436666 1 As dxz 25 0.990108 1 As dxy - 20 -0.339589 1 As dxz 19 -0.234035 1 As dxy - 28 -0.188662 1 As dyz - + 28 1.473529 1 As dyz 25 -0.642378 1 As dxy + 26 -0.413076 1 As dxz 22 -0.348303 1 As dyz + 29 -0.348702 1 As dzz 24 0.225391 1 As dxx + 19 0.151841 1 As dxy + Vector 25 Occ=0.000000D+00 E= 5.560475D-01 - MO Center= -1.3D-16, 4.0D-16, -2.7D-16, r^2= 1.8D+00 + MO Center= -3.2D-16, -4.4D-16, 8.6D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.439199 1 As dxy 26 -1.012273 1 As dxz - 19 -0.340188 1 As dxy 20 0.239274 1 As dxz - + 25 1.594252 1 As dxy 19 -0.376838 1 As dxy + 26 -0.368026 1 As dxz 28 0.354117 1 As dyz + 29 -0.327100 1 As dzz 24 0.203254 1 As dxx + Vector 26 Occ=0.000000D+00 E= 5.560475D-01 - MO Center= -3.8D-17, 2.9D-16, -2.9D-16, r^2= 1.8D+00 + MO Center= 5.2D-17, 1.9D-18, -1.7D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.981779 1 As dxx 29 -0.503713 1 As dzz - 27 -0.478067 1 As dyy 28 0.383481 1 As dyz - 25 0.273917 1 As dxy 18 -0.232066 1 As dxx - + 26 0.902779 1 As dxz 29 -0.828867 1 As dzz + 27 0.523244 1 As dyy 28 -0.407650 1 As dyz + 24 0.305623 1 As dxx 20 -0.213393 1 As dxz + 25 -0.200399 1 As dxy 23 0.195922 1 As dzz + Vector 27 Occ=0.000000D+00 E= 5.560475D-01 - MO Center= -1.7D-18, -2.2D-17, -7.1D-16, r^2= 1.8D+00 + MO Center= -2.2D-17, -9.4D-17, -2.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.892574 1 As dyy 29 -0.875252 1 As dzz - 21 -0.210981 1 As dyy 23 0.206886 1 As dzz - + 26 1.248185 1 As dxz 28 0.800796 1 As dyz + 24 -0.504333 1 As dxx 25 0.358821 1 As dxy + 29 0.350559 1 As dzz 20 -0.295038 1 As dxz + 22 -0.189287 1 As dyz 27 0.153774 1 As dyy + Vector 28 Occ=0.000000D+00 E= 1.319879D+00 - MO Center= -1.6D-17, -1.2D-16, -9.2D-17, r^2= 2.5D+00 + MO Center= 5.4D-17, 2.0D-16, -1.3D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.334995 1 As s 24 -1.804140 1 As dxx @@ -17198,46 +21130,149 @@ set dft:direct F 4 0.835589 1 As s 3 -0.598929 1 As s 2 0.190257 1 As s 18 -0.157051 1 As dxx 21 -0.157051 1 As dyy 23 -0.157051 1 As dzz - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 9 7 8 10 - overlap 1.000 1.000 0.939 0.983 0.925 1.000 0.869 0.896 0.769 0.728 + beta 1 2 4 3 5 6 9 8 7 10 + overlap 1.000 1.000 0.695 0.763 0.922 1.000 0.963 0.997 0.963 0.980 alpha 11 12 13 14 15 16 17 18 19 20 - beta 13 11 14 12 15 16 18 17 19 20 - overlap 0.829 0.929 0.984 0.849 0.999 0.929 0.928 0.949 0.999 0.909 + beta 14 11 13 12 15 17 18 16 19 21 + overlap 0.906 0.804 0.728 0.926 0.999 0.752 0.739 0.811 0.999 0.912 alpha 21 22 23 24 25 26 27 28 29 - beta 22 21 23 25 24 26 27 28 29 - overlap 0.940 0.928 0.860 0.710 0.691 0.857 0.972 0.999 1.000 + beta 20 22 25 27 26 24 24 28 29 + overlap 0.791 0.863 0.844 0.740 0.610 0.591 0.733 0.999 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7514 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.83E-4 2.85E-4 2.87E-4 4.78E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.40E-2 6.55E-2 6.70E-2 6.75E-2 6.75E-2 6.75E-2 6.75E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.67 0.67 0.68 0.68 0.68 0.68 0.11 0.0 0.0 0.0 +dft:xcrho 42 63 90 0.25 0.25 0.27 0.24 0.25 0.26 2.91E-3 0.0 0.0 0.0 +dft:tabcd 42 63 90 0.16 0.16 0.17 0.16 0.16 0.17 1.85E-3 0.0 0.0 0.0 +dft:ebf 42 63 90 4.20E-2 4.62E-2 5.00E-2 4.38E-2 4.62E-2 4.83E-2 5.36E-4 0.0 0.0 0.0 +dft:excf 42 63 90 2.00E-2 2.35E-2 2.50E-2 2.47E-2 2.49E-2 2.51E-2 2.79E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 1.76E-3 1.76E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.53E-5 4.74E-5 5.10E-5 8.50E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 5.00E-4 1.00E-3 1.45E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 5.00E-3 4.81E-3 4.81E-3 4.82E-3 8.03E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.67 0.67 0.68 0.68 0.68 0.68 0.11 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 1.25E-3 2.00E-3 3.65E-3 3.75E-3 3.78E-3 4.15E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 1.02E-2 1.30E-2 1.30E-2 1.30E-2 1.30E-2 1.30E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.75 0.76 0.77 0.77 0.77 0.77 0.77 0.0 0.0 0.0 +dft:total 1 1 1 0.77 0.77 0.78 0.79 0.79 0.79 0.79 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s - Task times cpu: 7.8s wall: 7.8s - - + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F T T F 0.000000 1.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17255,12 +21290,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M11-L gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -17272,7 +21306,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17287,7 +21321,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17296,17 +21330,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M11-L Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -17315,222 +21344,228 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 23.1 + Time prior to 1st pass: 23.1 - Time after variat. SCF: 201.1 - Time prior to 1st pass: 201.1 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2234.8532249908 -2.23D+03 2.05D-02 1.64D+00 202.3 + d= 0,ls=0.0,diis 1 -2234.8532207234 -2.23D+03 2.05D-02 1.64D+00 23.2 1.35D-02 1.62D+00 - d= 0,ls=0.0,diis 2 -2234.8768946410 -2.37D-02 1.53D-02 1.20D-02 203.5 + d= 0,ls=0.0,diis 2 -2234.8768905240 -2.37D-02 1.53D-02 1.20D-02 23.3 4.37D-03 3.61D-03 - d= 0,ls=0.0,diis 3 -2234.8788478204 -1.95D-03 6.92D-03 9.08D-03 204.7 + d= 0,ls=0.0,diis 3 -2234.8788485338 -1.96D-03 6.92D-03 9.08D-03 23.5 2.20D-03 3.75D-03 - d= 0,ls=0.0,diis 4 -2234.8840889650 -5.24D-03 2.61D-04 1.20D-05 206.0 - 7.30D-05 7.94D-06 - d= 0,ls=0.0,diis 5 -2234.8840957063 -6.74D-06 1.87D-05 7.74D-08 207.2 - 4.70D-05 6.64D-08 - d= 0,ls=0.0,diis 6 -2234.8840957654 -5.91D-08 8.67D-06 4.54D-09 208.4 - 8.45D-06 6.14D-09 + d= 0,ls=0.0,diis 4 -2234.8840889524 -5.24D-03 2.61D-04 1.20D-05 23.6 + 7.30D-05 7.93D-06 + d= 0,ls=0.0,diis 5 -2234.8840957037 -6.75D-06 1.86D-05 7.74D-08 23.7 + 4.71D-05 6.67D-08 + d= 0,ls=0.0,diis 6 -2234.8840957629 -5.92D-08 8.65D-06 4.53D-09 23.8 + 8.46D-06 6.14D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2234.884095765383 - One electron energy = -3110.967146476475 - Coulomb energy = 958.516324141861 - Exchange-Corr. energy = -82.433273430769 + Total DFT energy = -2234.884095762903 + One electron energy = -3110.967151360663 + Coulomb energy = 958.516329204185 + Exchange-Corr. energy = -82.433273606425 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 33.000000015841 - Total iterative time = 7.3s - + Total iterative time = 0.7s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 5 Occ=1.000000D+00 E=-4.808989D+01 - MO Center= -1.7D-17, 8.9D-18, 2.0D-18, r^2= 1.1D-02 + MO Center= 9.2D-18, -4.7D-19, -3.4D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.644906 1 As py 6 -0.570741 1 As px - 8 0.496004 1 As pz - + 8 0.830164 1 As pz 6 -0.544704 1 As px + Vector 6 Occ=1.000000D+00 E=-7.477492D+00 - MO Center= 1.1D-16, -1.5D-16, 8.9D-17, r^2= 1.2D-01 + MO Center= 1.2D-16, -1.7D-16, 8.5D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.228679 1 As s 2 -0.475150 1 As s - + Vector 7 Occ=1.000000D+00 E=-5.199314D+00 - MO Center= -1.9D-16, 1.1D-16, -6.7D-17, r^2= 1.3D-01 + MO Center= 1.4D-16, 2.9D-16, -1.4D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.983113 1 As py 9 -0.465355 1 As px - 7 0.391108 1 As py 6 -0.185131 1 As px - + 10 0.735502 1 As py 11 -0.622586 1 As pz + 9 0.504564 1 As px 7 0.292602 1 As py + 8 -0.247681 1 As pz 6 0.200729 1 As px + Vector 8 Occ=1.000000D+00 E=-5.199314D+00 - MO Center= -4.9D-17, 4.7D-17, 3.0D-17, r^2= 1.3D-01 + MO Center= -1.2D-18, -2.8D-17, 1.8D-18, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.974324 1 As px 10 0.459704 1 As py - 6 0.387612 1 As px 7 0.182882 1 As py - 11 0.150087 1 As pz - + 11 0.886891 1 As pz 10 0.575835 1 As py + 8 0.352829 1 As pz 9 0.254948 1 As px + 7 0.229083 1 As py + Vector 9 Occ=1.000000D+00 E=-5.199314D+00 - MO Center= -4.4D-17, -9.8D-17, -7.6D-17, r^2= 1.3D-01 + MO Center= -2.6D-16, 2.1D-17, 5.3D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.077283 1 As pz 8 0.428572 1 As pz - + 9 0.929289 1 As px 10 -0.557325 1 As py + 6 0.369696 1 As px 7 -0.221719 1 As py + Vector 10 Occ=1.000000D+00 E=-1.577876D+00 - MO Center= 3.5D-16, -6.0D-17, -1.6D-16, r^2= 1.6D-01 + MO Center= 9.1D-18, 5.7D-17, -6.3D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.692191 1 As dxz 19 0.224865 1 As dxy - 22 -0.159703 1 As dyz - + 21 -0.882196 1 As dyy 18 0.813747 1 As dxx + 22 0.220487 1 As dyz + Vector 11 Occ=1.000000D+00 E=-1.577876D+00 - MO Center= 5.9D-17, -3.3D-17, 2.3D-18, r^2= 1.6D-01 + MO Center= 6.3D-18, -8.2D-17, -5.3D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.697145 1 As dxy 20 -0.232909 1 As dxz - + 22 1.665031 1 As dyz 19 -0.230753 1 As dxy + 21 0.167201 1 As dyy + Vector 12 Occ=1.000000D+00 E=-1.577876D+00 - MO Center= -1.0D-17, -1.3D-16, -1.6D-17, r^2= 1.6D-01 + MO Center= 1.1D-16, 7.6D-18, 7.6D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.690633 1 As dyz 20 0.150160 1 As dxz - + 23 0.943132 1 As dzz 18 -0.543517 1 As dxx + 20 -0.435163 1 As dxz 21 -0.399615 1 As dyy + 22 0.206384 1 As dyz + Vector 13 Occ=1.000000D+00 E=-1.577876D+00 - MO Center= 1.4D-16, 3.9D-17, -2.8D-17, r^2= 1.6D-01 + MO Center= -2.1D-16, 3.3D-16, 1.8D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.942051 1 As dyy 18 -0.710909 1 As dxx - 23 -0.231143 1 As dzz 22 0.218866 1 As dyz - + 19 1.474782 1 As dxy 20 0.827011 1 As dxz + 22 0.270325 1 As dyz + Vector 14 Occ=1.000000D+00 E=-1.577876D+00 - MO Center= 1.2D-16, 4.1D-18, -5.9D-17, r^2= 1.6D-01 + MO Center= -2.6D-16, -5.7D-17, -7.7D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.962602 1 As dzz 18 -0.679553 1 As dxx - 21 -0.283049 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-5.422334D-01 - MO Center= -1.3D-17, -8.1D-16, -2.5D-16, r^2= 1.2D+00 + 20 1.431482 1 As dxz 19 -0.831434 1 As dxy + 23 0.255449 1 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.422333D-01 + MO Center= 9.2D-16, 1.2D-15, 1.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.717590 1 As s 5 0.464352 1 As s 3 -0.396718 1 As s - - Vector 16 Occ=1.000000D+00 E=-1.964140D-01 - MO Center= -1.7D-15, -8.9D-18, 1.3D-15, r^2= 2.3D+00 + + Vector 16 Occ=1.000000D+00 E=-1.964139D-01 + MO Center= -1.9D-15, 1.7D-15, -2.3D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.569379 1 As pz 13 -0.473788 1 As py - 17 -0.273802 1 As pz 16 0.227834 1 As py - 11 -0.224599 1 As pz 12 -0.197227 1 As px - 10 0.186892 1 As py - - Vector 17 Occ=1.000000D+00 E=-1.964140D-01 - MO Center= -6.1D-16, -5.5D-16, -7.5D-16, r^2= 2.3D+00 + 14 0.740871 1 As pz 17 -0.356269 1 As pz + 11 -0.292246 1 As pz 12 0.191430 1 As px + + Vector 17 Occ=1.000000D+00 E=-1.964139D-01 + MO Center= -5.7D-16, 1.1D-15, 3.5D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.585477 1 As py 14 0.494325 1 As pz - 16 -0.281543 1 As py 17 -0.237710 1 As pz - 10 -0.230949 1 As py 11 -0.194993 1 As pz - - Vector 18 Occ=1.000000D+00 E=-1.964140D-01 - MO Center= 5.5D-16, -3.4D-16, 8.8D-16, r^2= 2.3D+00 + 12 0.742240 1 As px 15 -0.356927 1 As px + 9 -0.292786 1 As px 14 -0.191070 1 As pz + + Vector 18 Occ=1.000000D+00 E=-1.964139D-01 + MO Center= 4.6D-17, -9.3D-16, 3.1D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.740434 1 As px 15 -0.356058 1 As px - 9 -0.292073 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.282516D-01 - MO Center= -1.5D-13, 2.7D-14, 4.1D-13, r^2= 4.1D+00 + 13 0.765113 1 As py 16 -0.367926 1 As py + 10 -0.301808 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.282515D-01 + MO Center= -2.1D-13, 3.9D-13, 8.1D-13, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.054503 1 As s 4 -1.742774 1 As s - 24 -0.550030 1 As dxx 27 -0.550030 1 As dyy - 29 -0.550030 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.292995D-01 - MO Center= -2.1D-14, 1.5D-13, -9.7D-14, r^2= 5.3D+00 + 24 -0.550031 1 As dxx 27 -0.550031 1 As dyy + 29 -0.550031 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.292997D-01 + MO Center= 2.9D-14, 1.6D-13, -1.2D-13, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.059432 1 As py 13 0.977817 1 As py - 17 -0.677176 1 As pz 14 -0.625008 1 As pz - 10 -0.268293 1 As py 11 0.171490 1 As pz - - Vector 21 Occ=0.000000D+00 E= 1.292995D-01 - MO Center= 4.5D-14, -2.0D-13, -3.2D-13, r^2= 5.3D+00 + 16 0.998841 1 As py 13 0.921893 1 As py + 17 -0.756359 1 As pz 14 -0.698092 1 As pz + 10 -0.252949 1 As py 11 0.191542 1 As pz + 15 0.180772 1 As px 12 0.166846 1 As px + + Vector 21 Occ=0.000000D+00 E= 1.292997D-01 + MO Center= -1.4D-13, -1.6D-14, -5.4D-14, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.068410 1 As pz 14 0.986103 1 As pz - 16 0.662187 1 As py 13 0.611174 1 As py - 11 -0.270567 1 As pz 10 -0.167694 1 As py - - Vector 22 Occ=0.000000D+00 E= 1.292995D-01 - MO Center= 1.3D-13, 2.1D-14, 4.9D-15, r^2= 5.3D+00 + 15 1.170683 1 As px 12 1.080497 1 As px + 17 0.461525 1 As pz 14 0.425971 1 As pz + 9 -0.296467 1 As px + + Vector 22 Occ=0.000000D+00 E= 1.292997D-01 + MO Center= 3.1D-13, -5.4D-13, -6.4D-13, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.248404 1 As px 12 1.152231 1 As px - 9 -0.316149 1 As px 16 0.203847 1 As py - 13 0.188143 1 As py - - Vector 23 Occ=0.000000D+00 E= 3.639685D-01 - MO Center= 1.0D-15, 1.1D-15, -1.1D-15, r^2= 1.8D+00 + 17 0.904078 1 As pz 14 0.834430 1 As pz + 16 0.765390 1 As py 13 0.706426 1 As py + 15 -0.446390 1 As px 12 -0.412001 1 As px + 11 -0.228951 1 As pz 10 -0.193829 1 As py + + Vector 23 Occ=0.000000D+00 E= 3.639686D-01 + MO Center= -1.9D-16, -1.1D-15, 3.4D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.345305 1 As dyz 26 1.128224 1 As dxz - 22 -0.333577 1 As dyz 20 -0.279750 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 3.639685D-01 - MO Center= -4.0D-16, 9.8D-17, -3.1D-17, r^2= 1.8D+00 + 28 1.680844 1 As dyz 22 -0.416776 1 As dyz + 25 0.389809 1 As dxy 26 0.316999 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 3.639686D-01 + MO Center= -1.5D-16, -1.6D-16, -7.8D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.761066 1 As dxy 19 -0.436668 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 3.639685D-01 - MO Center= 1.4D-16, -4.7D-16, -4.4D-16, r^2= 1.8D+00 + 24 0.987089 1 As dxx 29 -0.690078 1 As dzz + 27 -0.297011 1 As dyy 18 -0.244755 1 As dxx + 28 -0.175187 1 As dyz 23 0.171109 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 3.639686D-01 + MO Center= -3.1D-16, -6.2D-16, 3.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.761245 1 As dyz 29 -0.746358 1 As dzz - 26 0.707710 1 As dxz 27 0.678106 1 As dyy - 22 0.188756 1 As dyz 23 0.185064 1 As dzz - 20 -0.175481 1 As dxz 21 -0.168141 1 As dyy - - Vector 26 Occ=0.000000D+00 E= 3.639685D-01 - MO Center= 1.8D-16, -3.4D-16, -1.2D-17, r^2= 1.8D+00 + 27 0.950046 1 As dyy 29 -0.749894 1 As dzz + 28 0.252278 1 As dyz 21 -0.235570 1 As dyy + 24 -0.200152 1 As dxx 23 0.185941 1 As dzz + 26 -0.164411 1 As dxz 25 -0.162400 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 3.639686D-01 + MO Center= -4.6D-17, 3.1D-16, -1.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.933360 1 As dxz 27 -0.735539 1 As dyy - 28 -0.707281 1 As dyz 24 0.549065 1 As dxx - 20 -0.231433 1 As dxz 29 0.186474 1 As dzz - 21 0.182382 1 As dyy 22 0.175375 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 3.639685D-01 - MO Center= 6.1D-16, -1.8D-16, 2.8D-16, r^2= 1.8D+00 + 25 1.639220 1 As dxy 26 -0.592376 1 As dxz + 19 -0.406455 1 As dxy 28 -0.246130 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 3.639686D-01 + MO Center= 2.6D-15, -1.6D-15, -3.5D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.857774 1 As dxx 26 -0.680326 1 As dxz - 29 -0.665443 1 As dzz 28 0.482568 1 As dyz - 18 -0.212691 1 As dxx 27 -0.192332 1 As dyy - 20 0.168691 1 As dxz 23 0.165001 1 As dzz - + 26 1.625430 1 As dxz 25 0.499436 1 As dxy + 20 -0.403036 1 As dxz 28 -0.383247 1 As dyz + 27 0.168147 1 As dyy + Vector 28 Occ=0.000000D+00 E= 1.126878D+00 - MO Center= 5.7D-18, 2.5D-17, -6.2D-16, r^2= 2.6D+00 + MO Center= 1.4D-16, -1.1D-16, -4.3D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.484042 1 As s 24 -1.834273 1 As dxx @@ -17538,227 +21573,345 @@ set dft:direct F 4 0.728869 1 As s 3 -0.568536 1 As s 2 0.163213 1 As s 18 -0.159161 1 As dxx 21 -0.159161 1 As dyy 23 -0.159161 1 As dzz - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 5 Occ=1.000000D+00 E=-4.808656D+01 - MO Center= 3.9D-17, 9.5D-18, -4.5D-17, r^2= 1.1D-02 + MO Center= 9.9D-18, 2.1D-17, -4.0D-18, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.701324 1 As px 8 -0.674879 1 As pz - 7 0.200964 1 As py - + 6 0.815117 1 As px 7 -0.546734 1 As py + 8 -0.156107 1 As pz + Vector 6 Occ=1.000000D+00 E=-7.465653D+00 - MO Center= -1.5D-17, 2.1D-17, -1.3D-16, r^2= 1.2D-01 + MO Center= 5.5D-17, 9.3D-19, 1.4D-16, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.223621 1 As s 2 -0.474988 1 As s - + Vector 7 Occ=1.000000D+00 E=-5.186691D+00 - MO Center= -8.2D-17, 5.0D-17, 6.4D-17, r^2= 1.3D-01 + MO Center= 1.6D-16, -5.9D-17, 2.1D-18, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.029345 1 As py 7 0.409510 1 As py - 11 0.303900 1 As pz 9 0.173328 1 As px - + 10 0.944134 1 As py 9 0.524129 1 As px + 7 0.375610 1 As py 6 0.208517 1 As px + Vector 8 Occ=1.000000D+00 E=-5.186691D+00 - MO Center= 7.2D-18, 6.6D-17, 1.8D-16, r^2= 1.3D-01 + MO Center= -1.8D-16, -2.7D-17, -8.4D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.042844 1 As pz 8 0.414880 1 As pz - 10 -0.291526 1 As py - + 11 0.981230 1 As pz 9 -0.452398 1 As px + 8 0.390368 1 As pz 6 -0.179980 1 As px + Vector 9 Occ=1.000000D+00 E=-5.186691D+00 - MO Center= -7.5D-18, 1.8D-17, -2.9D-17, r^2= 1.3D-01 + MO Center= 1.4D-16, 2.3D-16, 4.8D-18, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.068863 1 As px 6 0.425232 1 As px - 10 -0.193418 1 As py - + 9 0.838197 1 As px 10 -0.525440 1 As py + 11 0.450874 1 As pz 6 0.333465 1 As px + 7 -0.209039 1 As py 8 0.179374 1 As pz + Vector 10 Occ=1.000000D+00 E=-1.565187D+00 - MO Center= 5.7D-16, -2.7D-16, -1.0D-16, r^2= 1.6D-01 + MO Center= -1.9D-16, 3.5D-17, -3.9D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.498792 1 As dxy 20 0.809364 1 As dxz - 22 0.191622 1 As dyz - + 21 0.904223 1 As dyy 18 -0.800129 1 As dxx + Vector 11 Occ=1.000000D+00 E=-1.565187D+00 - MO Center= -2.7D-17, -9.9D-17, 1.7D-16, r^2= 1.6D-01 + MO Center= 6.4D-17, 2.1D-16, 8.7D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.500614 1 As dxz 19 -0.820817 1 As dxy - + 22 1.239514 1 As dyz 20 -0.854789 1 As dxz + 23 -0.465302 1 As dzz 18 0.305136 1 As dxx + 21 0.160166 1 As dyy + Vector 12 Occ=1.000000D+00 E=-1.565187D+00 - MO Center= 2.4D-17, -1.9D-16, -6.0D-17, r^2= 1.6D-01 + MO Center= -1.1D-16, 1.7D-17, 4.5D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.691657 1 As dyz 20 -0.192710 1 As dxz - + 23 0.861565 1 As dzz 22 0.783574 1 As dyz + 18 -0.495876 1 As dxx 21 -0.365690 1 As dyy + 20 -0.293994 1 As dxz + Vector 13 Occ=1.000000D+00 E=-1.565187D+00 - MO Center= -3.2D-17, -7.9D-17, -2.7D-17, r^2= 1.6D-01 + MO Center= -7.4D-17, -9.6D-17, -3.9D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.954463 1 As dyy 18 -0.680199 1 As dxx - 23 -0.274264 1 As dzz 22 0.181277 1 As dyz - + 20 1.434700 1 As dxz 22 0.860566 1 As dyz + 19 0.340101 1 As dxy + Vector 14 Occ=1.000000D+00 E=-1.565187D+00 - MO Center= -4.3D-17, 6.2D-18, -1.4D-16, r^2= 1.6D-01 + MO Center= -6.4D-17, -1.5D-18, 8.1D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.950734 1 As dzz 18 -0.716155 1 As dxx - 21 -0.234580 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-4.878954D-01 - MO Center= -2.9D-16, -2.6D-16, -1.6D-16, r^2= 1.2D+00 + 19 1.679684 1 As dxy 20 -0.251587 1 As dxz + 22 -0.229009 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-4.878953D-01 + MO Center= 5.9D-16, 1.6D-15, 1.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.673532 1 As s 5 0.470792 1 As s 3 -0.445570 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.383289D-01 - MO Center= 4.3D-15, 8.7D-15, -4.4D-15, r^2= 2.3D+00 + + Vector 16 Occ=0.000000D+00 E=-1.383285D-01 + MO Center= 2.7D-16, 8.4D-16, -3.8D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.678889 1 As py 16 -0.348211 1 As py - 12 -0.272991 1 As px 10 -0.270417 1 As py - 14 0.169452 1 As pz - - Vector 17 Occ=0.000000D+00 E=-1.383289D-01 - MO Center= -2.4D-15, 1.0D-15, -6.2D-16, r^2= 2.3D+00 + 14 0.707401 1 As pz 17 -0.362830 1 As pz + 11 -0.281774 1 As pz 13 -0.225898 1 As py + + Vector 17 Occ=0.000000D+00 E=-1.383285D-01 + MO Center= 2.3D-15, -3.1D-15, -2.2D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.730775 1 As pz 17 -0.374824 1 As pz - 11 -0.291085 1 As pz - - Vector 18 Occ=0.000000D+00 E=-1.383289D-01 - MO Center= 3.1D-15, 1.7D-16, -1.6D-15, r^2= 2.3D+00 + 12 0.623467 1 As px 13 0.417450 1 As py + 15 -0.319780 1 As px 9 -0.248341 1 As px + 16 -0.214113 1 As py 10 -0.166280 1 As py + + Vector 18 Occ=0.000000D+00 E=-1.383285D-01 + MO Center= 7.9D-15, -1.4D-15, 6.5D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.692743 1 As px 15 -0.355317 1 As px - 13 0.287843 1 As py 9 -0.275935 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.935315D-01 - MO Center= -1.5D-14, -1.3D-13, -1.6D-14, r^2= 5.3D+00 + 13 0.582099 1 As py 12 -0.403404 1 As px + 16 -0.298562 1 As py 14 0.250119 1 As pz + 10 -0.231863 1 As py 15 0.206908 1 As px + 9 0.160685 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.935347D-01 + MO Center= 7.5D-15, -3.5D-14, 2.3D-14, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.243475 1 As py 13 1.162062 1 As py - 10 -0.320923 1 As py 17 0.151591 1 As pz - - Vector 20 Occ=0.000000D+00 E= 1.935315D-01 - MO Center= -1.4D-14, 1.3D-15, 3.1D-15, r^2= 5.3D+00 + 16 1.036199 1 As py 13 0.968354 1 As py + 17 -0.682502 1 As pz 14 -0.637815 1 As pz + 10 -0.267427 1 As py 15 -0.224490 1 As px + 12 -0.209792 1 As px 11 0.176143 1 As pz + + Vector 20 Occ=0.000000D+00 E= 1.935347D-01 + MO Center= -3.7D-15, 1.1D-14, 1.8D-14, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.227421 1 As px 12 1.147059 1 As px - 9 -0.316779 1 As px 17 -0.267150 1 As pz - 14 -0.249659 1 As pz - - Vector 21 Occ=0.000000D+00 E= 1.935315D-01 - MO Center= -9.6D-15, 6.8D-15, -4.7D-14, r^2= 5.3D+00 + 17 1.056627 1 As pz 14 0.987444 1 As pz + 16 0.642738 1 As py 13 0.600655 1 As py + 11 -0.272699 1 As pz 15 -0.245645 1 As px + 12 -0.229562 1 As px 10 -0.165881 1 As py + + Vector 21 Occ=0.000000D+00 E= 1.935347D-01 + MO Center= 3.2D-14, 8.0D-15, 2.3D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.222931 1 As pz 14 1.142863 1 As pz - 11 -0.315621 1 As pz 15 0.250296 1 As px - 12 0.233909 1 As px 16 -0.178047 1 As py - 13 -0.166390 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.014803D-01 - MO Center= 3.8D-14, 1.2D-13, 5.9D-14, r^2= 4.0D+00 + 15 1.216214 1 As px 12 1.136582 1 As px + 16 0.321080 1 As py 9 -0.313886 1 As px + 13 0.300057 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.014805D-01 + MO Center= -3.5D-14, 1.6D-14, -4.4D-14, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.017604 1 As s 4 -1.751696 1 As s 24 -0.534238 1 As dxx 27 -0.534238 1 As dyy 29 -0.534238 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.253004D-01 - MO Center= 4.3D-16, -2.6D-15, 5.0D-15, r^2= 1.8D+00 + + Vector 23 Occ=0.000000D+00 E= 4.253006D-01 + MO Center= -7.1D-16, 2.3D-17, -9.6D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.653539 1 As dxz 20 -0.405830 1 As dxz - 27 0.328734 1 As dyy 29 -0.251466 1 As dzz - 25 0.194890 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 4.253004D-01 - MO Center= 4.9D-17, 3.6D-16, -7.9D-17, r^2= 1.8D+00 + 25 1.452817 1 As dxy 28 -0.725100 1 As dyz + 19 -0.356567 1 As dxy 26 -0.327505 1 As dxz + 29 -0.327438 1 As dzz 27 0.288567 1 As dyy + 22 0.177962 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 4.253006D-01 + MO Center= 6.0D-16, 7.1D-16, -7.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.722442 1 As dxy 19 -0.422741 1 As dxy - 26 -0.257198 1 As dxz 28 -0.227893 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 4.253004D-01 - MO Center= -1.0D-16, -6.3D-16, -5.1D-16, r^2= 1.8D+00 + 27 0.929629 1 As dyy 29 -0.641133 1 As dzz + 25 -0.386759 1 As dxy 26 0.380264 1 As dxz + 28 0.341368 1 As dyz 24 -0.288496 1 As dxx + 21 -0.228160 1 As dyy 23 0.157354 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 4.253006D-01 + MO Center= -7.7D-16, -2.0D-16, -8.5D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.851366 1 As dzz 27 0.811557 1 As dyy - 26 -0.557888 1 As dxz 23 0.208952 1 As dzz - 21 -0.199181 1 As dyy 25 -0.187085 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 4.253004D-01 - MO Center= 1.3D-16, 6.0D-16, 4.8D-16, r^2= 1.8D+00 + 28 1.082458 1 As dyz 24 0.756424 1 As dxx + 29 -0.503315 1 As dzz 25 0.401587 1 As dxy + 22 -0.265669 1 As dyz 27 -0.253109 1 As dyy + 18 -0.185650 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 4.253006D-01 + MO Center= -2.9D-15, -4.5D-16, -7.8D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.738794 1 As dyz 22 -0.426754 1 As dyz - 25 0.191777 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 4.253004D-01 - MO Center= -4.5D-15, -5.1D-15, 1.7D-15, r^2= 1.8D+00 + 26 1.241398 1 As dxz 28 -0.969839 1 As dyz + 24 0.433753 1 As dxx 20 -0.304678 1 As dxz + 25 -0.273719 1 As dxy 29 -0.257799 1 As dzz + 22 0.238029 1 As dyz 27 -0.175954 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 4.253006D-01 + MO Center= -7.3D-15, 3.1D-15, 3.5D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.003840 1 As dxx 29 -0.504481 1 As dzz - 27 -0.499359 1 As dyy 18 -0.246374 1 As dxx - 25 0.226128 1 As dxy 28 0.199959 1 As dyz - + 26 1.148561 1 As dxz 25 0.794510 1 As dxy + 28 0.610817 1 As dyz 29 0.452232 1 As dzz + 24 -0.444418 1 As dxx 20 -0.281893 1 As dxz + 19 -0.194998 1 As dxy + Vector 28 Occ=0.000000D+00 E= 1.143773D+00 - MO Center= 2.7D-16, 6.1D-16, 1.0D-16, r^2= 2.7D+00 + MO Center= -2.8D-16, 1.0D-16, 7.5D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.517123 1 As s 24 -1.839994 1 As dxx + 5 3.517122 1 As s 24 -1.839994 1 As dxx 27 -1.839994 1 As dyy 29 -1.839994 1 As dzz - 4 0.715631 1 As s 3 -0.572512 1 As s + 4 0.715631 1 As s 3 -0.572513 1 As s 2 0.163212 1 As s 18 -0.159828 1 As dxx 21 -0.159828 1 As dyy 23 -0.159828 1 As dzz - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 9 8 11 - overlap 1.000 1.000 0.752 0.740 0.713 1.000 0.790 0.811 0.979 0.793 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 0.791 0.921 0.713 1.000 0.745 0.697 0.942 0.988 alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 13 14 15 17 16 18 22 19 - overlap 0.796 0.972 0.996 0.998 1.000 0.806 0.826 0.811 1.000 0.748 + beta 11 12 14 13 15 16 17 18 22 19 + overlap 0.791 0.933 0.752 0.595 1.000 0.965 0.801 0.794 1.000 0.946 alpha 21 22 23 24 25 26 27 28 29 - beta 21 20 26 24 25 25 27 28 29 - overlap 0.721 0.938 0.724 0.954 0.663 0.610 0.833 1.000 1.000 + beta 21 20 25 25 24 23 26 28 29 + overlap 0.945 0.975 0.702 0.704 0.937 0.899 0.678 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7502 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.82E-4 2.85E-4 2.88E-4 4.80E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.50E-2 6.25E-2 6.60E-2 6.77E-2 6.77E-2 6.77E-2 6.77E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.68 0.69 0.69 0.69 0.69 0.69 0.12 0.0 0.0 0.0 +dft:xcrho 54 63 72 0.25 0.26 0.26 0.25 0.26 0.26 3.67E-3 0.0 0.0 0.0 +dft:tabcd 54 63 72 0.16 0.16 0.16 0.16 0.16 0.17 2.34E-3 0.0 0.0 0.0 +dft:ebf 54 63 72 4.40E-2 4.67E-2 4.90E-2 4.55E-2 4.66E-2 4.85E-2 6.74E-4 0.0 0.0 0.0 +dft:excf 54 63 72 3.40E-2 3.57E-2 3.90E-2 3.35E-2 3.54E-2 3.73E-2 5.17E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 1.77E-3 1.77E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.68E-5 5.01E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.44E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.50E-3 4.00E-3 4.78E-3 4.78E-3 4.79E-3 7.98E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.68 0.69 0.69 0.69 0.69 0.69 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.00E-3 1.00E-3 3.66E-3 3.75E-3 3.79E-3 4.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 1.05E-2 1.30E-2 1.29E-2 1.29E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.77 0.77 0.78 0.79 0.79 0.79 0.79 0.0 0.0 0.0 +dft:total 1 1 1 0.78 0.79 0.80 0.80 0.80 0.80 0.80 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.01D-04s - Task times cpu: 8.0s wall: 8.0s - - + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F T T F 0.000000 1.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17777,19 +21930,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M11 gradient correction 1.000 + Range-Separation Parameters --------------------------- Alpha : 0.43 Beta : 0.57 Gamma : 0.25 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -17801,7 +21954,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17816,7 +21969,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -17825,25 +21978,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -17852,218 +21992,219 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 23.9 + Time prior to 1st pass: 23.9 - Time after variat. SCF: 208.6 - Time prior to 1st pass: 208.6 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12799363 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2233.3673616840 -2.23D+03 1.05D-02 1.27D-01 209.6 + d= 0,ls=0.0,diis 1 -2233.3673616832 -2.23D+03 1.05D-02 1.27D-01 24.0 6.16D-03 1.25D-01 - d= 0,ls=0.0,diis 2 -2233.3845734446 -1.72D-02 1.06D-03 2.83D-04 210.5 + d= 0,ls=0.0,diis 2 -2233.3845734442 -1.72D-02 1.06D-03 2.83D-04 24.2 6.55D-04 1.15D-04 - d= 0,ls=0.0,diis 3 -2233.3846929558 -1.20D-04 3.27D-04 9.20D-06 211.5 + d= 0,ls=0.0,diis 3 -2233.3846929558 -1.20D-04 3.27D-04 9.20D-06 24.3 1.89D-04 2.41D-06 - d= 0,ls=0.0,diis 4 -2233.3847008767 -7.92D-06 4.55D-05 2.43D-07 212.4 + d= 0,ls=0.0,diis 4 -2233.3847008767 -7.92D-06 4.55D-05 2.43D-07 24.4 4.59D-05 1.76D-07 - d= 0,ls=0.0,diis 5 -2233.3847011190 -2.42D-07 8.95D-06 1.09D-08 213.4 + d= 0,ls=0.0,diis 5 -2233.3847011190 -2.42D-07 8.95D-06 1.09D-08 24.6 8.86D-06 9.48D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2233.384701118999 - One electron energy = -3109.952847230296 - Coulomb energy = 957.388378954581 - Exchange-Corr. energy = -80.820232843283 + Total DFT energy = -2233.384701118995 + One electron energy = -3109.952847231683 + Coulomb energy = 957.388378956038 + Exchange-Corr. energy = -80.820232843350 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 33.000000013051 - Total iterative time = 4.8s - + Total iterative time = 0.7s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 5 Occ=1.000000D+00 E=-4.851753D+01 - MO Center= -9.9D-18, -1.1D-17, 1.0D-17, r^2= 1.1D-02 + MO Center= 2.6D-17, -3.4D-18, -1.3D-18, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.715634 1 As px 7 0.633409 1 As py - 8 -0.269558 1 As pz - + 6 0.979779 1 As px 7 -0.161153 1 As py + Vector 6 Occ=1.000000D+00 E=-7.153166D+00 - MO Center= -1.6D-16, -2.2D-17, -1.3D-16, r^2= 1.2D-01 + MO Center= 5.3D-17, -4.7D-17, 1.9D-16, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.121956 1 As s 2 -0.488505 1 As s - + Vector 7 Occ=1.000000D+00 E=-5.252961D+00 - MO Center= -2.0D-16, -7.5D-18, -8.1D-17, r^2= 1.3D-01 + MO Center= 1.2D-16, 8.8D-17, 3.5D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.014165 1 As py 7 0.405530 1 As py - 11 0.331660 1 As pz 9 -0.181325 1 As px - + 9 1.028775 1 As px 6 0.411372 1 As px + 10 0.242132 1 As py 11 0.233244 1 As pz + Vector 8 Occ=1.000000D+00 E=-5.252961D+00 - MO Center= -1.2D-16, 3.8D-17, 2.4D-16, r^2= 1.3D-01 + MO Center= -1.9D-16, 1.7D-16, 1.1D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.023867 1 As pz 8 0.409409 1 As pz - 10 -0.345629 1 As py - + 10 0.756720 1 As py 11 0.696996 1 As pz + 9 -0.336124 1 As px 7 0.302586 1 As py + 8 0.278705 1 As pz + Vector 9 Occ=1.000000D+00 E=-5.252961D+00 - MO Center= 4.7D-16, -5.3D-17, -2.3D-16, r^2= 1.3D-01 + MO Center= 2.7D-17, 4.8D-16, -2.6D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.065309 1 As px 6 0.425980 1 As px - 10 0.153030 1 As py - + 11 -0.794482 1 As pz 10 0.734953 1 As py + 8 -0.317686 1 As pz 7 0.293882 1 As py + Vector 10 Occ=1.000000D+00 E=-1.820518D+00 - MO Center= 5.8D-17, -9.8D-17, 1.2D-16, r^2= 1.6D-01 + MO Center= 5.0D-17, 1.1D-16, 9.8D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.489748 1 As dyz 19 0.803380 1 As dxy - 20 0.279141 1 As dxz - + 22 -0.880392 1 As dyz 18 0.849124 1 As dxx + 21 -0.457103 1 As dyy 23 -0.392021 1 As dzz + Vector 11 Occ=1.000000D+00 E=-1.820518D+00 - MO Center= 1.5D-16, -3.2D-17, 2.0D-17, r^2= 1.6D-01 + MO Center= 5.8D-17, -2.0D-17, -1.9D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.205573 1 As dxy 20 -1.139618 1 As dxz - 22 -0.436577 1 As dyz - + 19 1.244995 1 As dxy 20 1.179947 1 As dxz + Vector 12 Occ=1.000000D+00 E=-1.820518D+00 - MO Center= 8.3D-17, 2.5D-18, -7.8D-18, r^2= 1.6D-01 + MO Center= -4.1D-18, -4.6D-17, 1.6D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.250421 1 As dxz 19 0.917729 1 As dxy - 22 -0.729616 1 As dyz - + 23 -0.862258 1 As dzz 21 0.849558 1 As dyy + Vector 13 Occ=1.000000D+00 E=-1.820518D+00 - MO Center= -9.1D-17, 3.9D-17, -2.9D-18, r^2= 1.6D-01 + MO Center= -3.9D-17, 6.2D-17, -6.7D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.890273 1 As dxx 21 -0.819424 1 As dyy - + 20 -1.244113 1 As dxz 19 1.179419 1 As dxy + Vector 14 Occ=1.000000D+00 E=-1.820518D+00 - MO Center= -8.5D-17, -1.5D-17, -8.4D-17, r^2= 1.6D-01 + MO Center= -6.6D-17, -2.4D-16, -4.1D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.987865 1 As dzz 21 -0.555155 1 As dyy - 18 -0.432710 1 As dxx - + 22 1.469546 1 As dyz 18 0.509524 1 As dxx + 23 -0.287660 1 As dzz 21 -0.221863 1 As dyy + Vector 15 Occ=1.000000D+00 E=-7.005907D-01 - MO Center= 8.2D-17, -2.1D-16, -1.4D-16, r^2= 1.3D+00 + MO Center= -2.0D-17, 1.2D-16, -4.5D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.607644 1 As s 5 0.510742 1 As s 3 -0.420699 1 As s - + Vector 16 Occ=1.000000D+00 E=-3.172364D-01 - MO Center= 3.2D-16, 1.2D-16, 7.6D-17, r^2= 2.2D+00 + MO Center= 5.2D-16, 4.8D-16, -8.2D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.754898 1 As pz 17 -0.316837 1 As pz - 11 -0.303965 1 As pz 12 0.256655 1 As px - + 14 0.598660 1 As pz 13 -0.526475 1 As py + 17 -0.251262 1 As pz 11 -0.241054 1 As pz + 16 0.220966 1 As py 10 0.211989 1 As py + Vector 17 Occ=1.000000D+00 E=-3.172364D-01 - MO Center= 4.0D-17, 2.8D-16, -1.4D-16, r^2= 2.2D+00 + MO Center= -1.8D-17, 3.7D-18, 3.6D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.594313 1 As px 13 -0.495342 1 As py - 15 -0.249438 1 As px 9 -0.239304 1 As px - 16 0.207899 1 As py 10 0.199453 1 As py - 14 -0.193261 1 As pz - + 13 0.578243 1 As py 14 0.514536 1 As pz + 16 -0.242693 1 As py 10 -0.232834 1 As py + 17 -0.215955 1 As pz 11 -0.207181 1 As pz + 12 0.191859 1 As px + Vector 18 Occ=1.000000D+00 E=-3.172364D-01 - MO Center= -1.0D-16, -4.1D-17, 4.7D-16, r^2= 2.2D+00 + MO Center= 1.1D-16, -2.8D-16, 6.0D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.624802 1 As py 12 0.465663 1 As px - 16 -0.262235 1 As py 10 -0.251581 1 As py - 15 -0.195443 1 As px 9 -0.187502 1 As px - 14 -0.169416 1 As pz - + 12 0.773796 1 As px 15 -0.324768 1 As px + 9 -0.311574 1 As px 13 -0.156142 1 As py + Vector 19 Occ=0.000000D+00 E= 2.520411D-01 - MO Center= 6.2D-15, -2.6D-15, -1.3D-14, r^2= 4.1D+00 + MO Center= -6.1D-15, -5.2D-15, 1.4D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.141258 1 As s 4 -1.749795 1 As s 24 -0.607779 1 As dxx 27 -0.607779 1 As dyy 29 -0.607779 1 As dzz - + Vector 20 Occ=0.000000D+00 E= 2.623297D-01 - MO Center= -8.7D-16, 2.7D-15, -2.7D-16, r^2= 5.4D+00 + MO Center= 6.0D-16, 9.3D-15, -1.1D-14, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.224919 1 As py 13 1.102226 1 As py - 15 -0.334501 1 As px 10 -0.307915 1 As py - 12 -0.300996 1 As px - + 17 0.971638 1 As pz 14 0.874315 1 As pz + 16 -0.824458 1 As py 13 -0.741877 1 As py + 11 -0.244247 1 As pz 10 0.207249 1 As py + Vector 21 Occ=0.000000D+00 E= 2.623297D-01 - MO Center= 4.2D-15, 1.7D-15, 6.0D-15, r^2= 5.4D+00 + MO Center= 4.8D-15, 2.9D-16, 4.3D-16, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.012983 1 As pz 14 0.911519 1 As pz - 15 0.716899 1 As px 12 0.645092 1 As px - 16 0.293699 1 As py 13 0.264281 1 As py - 11 -0.254640 1 As pz 9 -0.180212 1 As px - + 15 1.268059 1 As px 12 1.141046 1 As px + 9 -0.318760 1 As px + Vector 22 Occ=0.000000D+00 E= 2.623297D-01 - MO Center= -9.4D-15, -1.9D-15, 7.1D-15, r^2= 5.4D+00 + MO Center= 6.2D-16, -4.4D-15, -3.8D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.000252 1 As px 12 0.900063 1 As px - 17 -0.765625 1 As pz 14 -0.688937 1 As pz - 9 -0.251440 1 As px 16 0.199133 1 As py - 11 0.192460 1 As pz 13 0.179188 1 As py - + 16 0.970853 1 As py 13 0.873608 1 As py + 17 0.817280 1 As pz 14 0.735419 1 As pz + 10 -0.244049 1 As py 11 -0.205445 1 As pz + Vector 23 Occ=0.000000D+00 E= 4.894708D-01 - MO Center= -4.2D-18, 4.5D-17, -1.9D-16, r^2= 1.8D+00 + MO Center= 2.7D-17, -5.9D-17, -4.9D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.017251 1 As dzz 24 -0.554314 1 As dxx - 27 -0.462938 1 As dyy 23 -0.250739 1 As dzz - + 24 0.937554 1 As dxx 28 -0.698550 1 As dyz + 27 -0.474944 1 As dyy 29 -0.462610 1 As dzz + 18 -0.231095 1 As dxx 22 0.172184 1 As dyz + Vector 24 Occ=0.000000D+00 E= 4.894708D-01 - MO Center= 2.8D-16, 3.3D-16, -1.8D-17, r^2= 1.8D+00 + MO Center= 2.7D-16, -1.0D-16, -1.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 -0.909398 1 As dyy 24 0.856690 1 As dxx - 21 0.224155 1 As dyy 18 -0.211163 1 As dxx - + 25 1.260998 1 As dxy 26 1.238959 1 As dxz + 19 -0.310820 1 As dxy 20 -0.305388 1 As dxz + Vector 25 Occ=0.000000D+00 E= 4.894708D-01 - MO Center= 6.1D-18, 2.5D-17, -6.2D-18, r^2= 1.8D+00 + MO Center= 1.0D-19, 1.4D-16, -3.5D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.760883 1 As dxy 19 -0.434035 1 As dxy - + 29 -0.887627 1 As dzz 27 0.880779 1 As dyy + 23 0.218789 1 As dzz 21 -0.217101 1 As dyy + Vector 26 Occ=0.000000D+00 E= 4.894708D-01 - MO Center= -2.0D-16, -4.8D-17, -4.2D-16, r^2= 1.8D+00 + MO Center= -5.5D-16, 5.0D-18, -5.4D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.709365 1 As dxz 28 0.449902 1 As dyz - 20 -0.421337 1 As dxz - + 26 -1.261436 1 As dxz 25 1.239392 1 As dxy + 20 0.310928 1 As dxz 19 -0.305494 1 As dxy + Vector 27 Occ=0.000000D+00 E= 4.894708D-01 - MO Center= -2.9D-17, 6.0D-17, -2.6D-16, r^2= 1.8D+00 + MO Center= -1.0D-16, -3.5D-16, 1.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.706971 1 As dyz 26 -0.452355 1 As dxz - 22 -0.420747 1 As dyz - + 28 1.624481 1 As dyz 24 0.403473 1 As dxx + 22 -0.400414 1 As dyz 27 -0.202313 1 As dyy + 29 -0.201160 1 As dzz + Vector 28 Occ=0.000000D+00 E= 1.296913D+00 - MO Center= -1.1D-16, 3.0D-18, -1.1D-16, r^2= 2.5D+00 + MO Center= 1.1D-16, 3.6D-17, 4.0D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.398511 1 As s 24 -1.815497 1 As dxx @@ -18071,215 +22212,326 @@ set dft:direct F 4 0.802369 1 As s 3 -0.607593 1 As s 2 0.186626 1 As s 18 -0.154644 1 As dxx 21 -0.154644 1 As dyy 23 -0.154644 1 As dzz - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 5 Occ=1.000000D+00 E=-4.851098D+01 - MO Center= -1.9D-16, -4.2D-16, 8.7D-15, r^2= 1.1D-02 + MO Center= 6.3D-17, 2.3D-15, -1.7D-14, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.991605 1 As pz - + 8 0.981641 1 As pz + Vector 6 Occ=1.000000D+00 E=-7.141038D+00 - MO Center= 1.1D-17, 8.0D-17, -3.2D-13, r^2= 1.2D-01 + MO Center= -1.9D-16, -8.2D-13, 5.1D-13, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.122386 1 As s 2 -0.488462 1 As s - + Vector 7 Occ=1.000000D+00 E=-5.237704D+00 - MO Center= -8.6D-15, 2.6D-16, 2.1D-13, r^2= 1.3D-01 + MO Center= 3.0D-14, -8.9D-14, 2.9D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.081453 1 As pz 8 0.432499 1 As pz - + 10 0.761042 1 As py 11 0.753468 1 As pz + 7 0.304359 1 As py 8 0.301329 1 As pz + 9 0.153635 1 As px + Vector 8 Occ=1.000000D+00 E=-5.237704D+00 - MO Center= 8.4D-15, 3.8D-16, -9.1D-14, r^2= 1.3D-01 + MO Center= -1.0D-14, -2.3D-13, 1.5D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.080403 1 As px 6 0.432078 1 As px - + 9 1.070662 1 As px 6 0.428183 1 As px + Vector 9 Occ=1.000000D+00 E=-5.237704D+00 - MO Center= -1.7D-18, -7.7D-16, -9.2D-14, r^2= 1.3D-01 + MO Center= -2.0D-14, 3.9D-13, -4.8D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.080844 1 As py 7 0.432255 1 As py - + 10 0.763446 1 As py 11 -0.766206 1 As pz + 7 0.305320 1 As py 8 -0.306424 1 As pz + Vector 10 Occ=1.000000D+00 E=-1.808605D+00 - MO Center= -4.6D-14, -1.6D-15, 5.1D-14, r^2= 1.6D-01 + MO Center= -9.6D-17, 5.0D-14, 4.8D-14, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.282929 1 As dyz 19 -1.140364 1 As dxy - + 18 0.850305 1 As dxx 22 -0.848050 1 As dyz + 21 -0.441545 1 As dyy 23 -0.408760 1 As dzz + 19 -0.177083 1 As dxy 20 -0.169000 1 As dxz + Vector 11 Occ=1.000000D+00 E=-1.808605D+00 - MO Center= 4.4D-14, -9.6D-15, 4.2D-14, r^2= 1.6D-01 + MO Center= -1.3D-15, 4.8D-14, 4.7D-14, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.265307 1 As dxy 22 1.133196 1 As dyz - 20 -0.250203 1 As dxz - + 19 1.217316 1 As dxy 20 1.186329 1 As dxz + Vector 12 Occ=1.000000D+00 E=-1.808605D+00 - MO Center= -4.0D-16, 1.1D-14, 9.0D-14, r^2= 1.6D-01 + MO Center= 7.9D-15, 2.4D-13, -1.6D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.698112 1 As dxz 19 0.212857 1 As dxy - + 21 0.852758 1 As dyy 23 -0.855842 1 As dzz + Vector 13 Occ=1.000000D+00 E=-1.808605D+00 - MO Center= 6.4D-16, -1.0D-16, 2.3D-15, r^2= 1.6D-01 + MO Center= -7.3D-15, 2.0D-13, -2.0D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.918507 1 As dyy 18 -0.782336 1 As dxx - + 20 -1.225145 1 As dxz 19 1.192414 1 As dxy + Vector 14 Occ=1.000000D+00 E=-1.808605D+00 - MO Center= 9.0D-16, 1.8D-16, 1.2D-13, r^2= 1.6D-01 + MO Center= 7.7D-16, 2.9D-13, -2.7D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.981463 1 As dzz 18 -0.609052 1 As dxx - 21 -0.372411 1 As dyy - + 22 1.487539 1 As dyz 18 0.494585 1 As dxx + 23 -0.272282 1 As dzz 21 -0.222304 1 As dyy + Vector 15 Occ=1.000000D+00 E=-5.873138D-01 - MO Center= -1.5D-17, -1.1D-16, -4.7D-12, r^2= 1.2D+00 + MO Center= 4.5D-16, -1.1D-11, 6.1D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.663952 1 As s 5 0.454679 1 As s 3 -0.438877 1 As s - + Vector 16 Occ=0.000000D+00 E=-3.337171D-03 - MO Center= -2.2D-16, 2.1D-16, 1.5D-11, r^2= 2.6D+00 + MO Center= 8.8D-16, 4.1D-11, -2.6D-11, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.632238 1 As py 16 -0.467806 1 As py - 10 -0.271619 1 As py 12 0.170389 1 As px - + 12 0.654795 1 As px 15 -0.484497 1 As px + 9 -0.281310 1 As px + Vector 17 Occ=0.000000D+00 E=-3.337171D-03 - MO Center= -6.5D-16, -4.0D-16, 1.5D-11, r^2= 2.6D+00 + MO Center= 8.1D-16, -1.9D-10, -1.9D-10, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.632238 1 As px 15 -0.467806 1 As px - 9 -0.271619 1 As px 13 -0.170389 1 As py - + 13 0.529869 1 As py 16 -0.392062 1 As py + 14 0.384702 1 As pz 17 -0.284649 1 As pz + 10 -0.227640 1 As py 11 -0.165274 1 As pz + Vector 18 Occ=0.000000D+00 E=-3.337171D-03 - MO Center= 2.6D-17, -5.1D-16, -2.3D-10, r^2= 2.6D+00 + MO Center= 6.4D-17, -3.9D-10, 5.5D-10, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.654795 1 As pz 17 -0.484497 1 As pz - 11 -0.281310 1 As pz - + 14 0.529869 1 As pz 17 -0.392062 1 As pz + 13 -0.384702 1 As py 16 0.284649 1 As py + 11 -0.227640 1 As pz 10 0.165274 1 As py + Vector 19 Occ=0.000000D+00 E= 3.118951D-01 - MO Center= -1.6D-14, -5.8D-15, 2.5D-13, r^2= 4.9D+00 + MO Center= -5.4D-13, 7.0D-13, -4.6D-13, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.164268 1 As px 15 1.156453 1 As px - 13 0.410477 1 As py 16 0.407722 1 As py - 9 -0.336942 1 As px - + 12 1.234509 1 As px 15 1.226223 1 As px + 9 -0.357270 1 As px + Vector 20 Occ=0.000000D+00 E= 3.118951D-01 - MO Center= -2.5D-14, 7.1D-14, 2.5D-13, r^2= 4.9D+00 + MO Center= 5.8D-13, -1.2D-07, -8.6D-08, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.164268 1 As py 16 1.156453 1 As py - 12 -0.410477 1 As px 15 -0.407722 1 As px - 10 -0.336942 1 As py - + 13 1.009530 1 As py 16 1.002754 1 As py + 14 0.710536 1 As pz 17 0.705767 1 As pz + 10 -0.292161 1 As py 11 -0.205631 1 As pz + Vector 21 Occ=0.000000D+00 E= 3.118951D-01 - MO Center= -2.5D-14, -1.2D-13, -1.3D-07, r^2= 4.9D+00 + MO Center= -4.3D-14, -1.9D-07, 2.8D-07, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.234509 1 As pz 17 1.226223 1 As pz - 11 -0.357270 1 As pz - + 14 1.009530 1 As pz 17 1.002754 1 As pz + 13 -0.710536 1 As py 16 -0.705767 1 As py + 11 -0.292161 1 As pz 10 0.205631 1 As py + Vector 22 Occ=0.000000D+00 E= 3.148463D-01 - MO Center= 6.6D-14, 5.3D-14, 1.3D-07, r^2= 4.2D+00 + MO Center= 4.2D-15, 3.2D-07, -1.9D-07, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.233777 1 As s 4 -1.703682 1 As s 24 -0.651209 1 As dxx 27 -0.651209 1 As dyy 29 -0.651209 1 As dzz - + Vector 23 Occ=0.000000D+00 E= 5.911184D-01 - MO Center= 9.6D-13, -5.9D-14, -3.1D-13, r^2= 1.8D+00 + MO Center= 1.8D-13, -7.7D-12, -7.1D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.933297 1 As dxx 27 -0.820294 1 As dyy - 18 -0.226073 1 As dxx 21 0.198700 1 As dyy - + 24 0.907081 1 As dxx 28 -0.803135 1 As dyz + 27 -0.470827 1 As dyy 29 -0.436255 1 As dzz + 18 -0.219723 1 As dxx 22 0.194544 1 As dyz + Vector 24 Occ=0.000000D+00 E= 5.911184D-01 - MO Center= -1.7D-12, -7.6D-16, -1.9D-11, r^2= 1.8D+00 + MO Center= 2.4D-13, -7.5D-12, -7.4D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.997662 1 As dzz 27 -0.606069 1 As dyy - 24 -0.391593 1 As dxx 26 0.310431 1 As dxz - 23 -0.241664 1 As dzz - + 25 1.256249 1 As dxy 26 1.239518 1 As dxz + 19 -0.304302 1 As dxy 20 -0.300249 1 As dxz + Vector 25 Occ=0.000000D+00 E= 5.911184D-01 - MO Center= 7.4D-13, 6.9D-13, -1.5D-11, r^2= 1.8D+00 + MO Center= -2.4D-13, -4.1D-11, 2.8D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.734955 1 As dxz 20 -0.420259 1 As dxz - 29 -0.185750 1 As dzz - + 29 -0.891485 1 As dzz 27 0.876842 1 As dyy + 23 0.215945 1 As dzz 21 -0.212398 1 As dyy + Vector 26 Occ=0.000000D+00 E= 5.911184D-01 - MO Center= -3.1D-13, -6.2D-13, -3.7D-14, r^2= 1.8D+00 + MO Center= -1.9D-13, -3.4D-11, 3.4D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.766605 1 As dxy 19 -0.427925 1 As dxy - + 26 -1.259343 1 As dxz 25 1.241972 1 As dxy + 20 0.305051 1 As dxz 19 -0.300844 1 As dxy + Vector 27 Occ=0.000000D+00 E= 5.911184D-01 - MO Center= 3.1D-13, -6.5D-15, -1.5D-11, r^2= 1.8D+00 + MO Center= 8.3D-15, -3.3D-11, 2.7D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.767910 1 As dyz 22 -0.428242 1 As dyz - + 28 1.574793 1 As dyz 24 0.464880 1 As dxx + 22 -0.381463 1 As dyz 29 -0.239069 1 As dzz + 27 -0.225811 1 As dyy + Vector 28 Occ=0.000000D+00 E= 1.351819D+00 - MO Center= 1.2D-16, 1.2D-16, 1.9D-10, r^2= 2.4D+00 + MO Center= -1.3D-17, 4.3D-10, -2.5D-10, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.321514 1 As s 24 -1.800438 1 As dxx 27 -1.800438 1 As dyy 29 -1.800438 1 As dzz 4 0.828685 1 As s 3 -0.607022 1 As s 2 0.186714 1 As s - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 9 7 8 11 - overlap 1.000 1.000 0.937 0.798 0.736 1.000 0.943 0.947 0.992 0.894 + beta 1 2 5 4 3 6 8 7 9 10 + overlap 1.000 1.000 0.995 0.957 0.962 1.000 0.897 0.896 0.999 0.988 alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 13 14 15 18 17 16 22 20 - overlap 0.671 0.753 0.977 0.977 0.999 0.940 0.875 0.902 0.999 0.986 + beta 11 12 13 14 15 18 17 16 22 21 + overlap 0.988 0.991 0.991 1.000 0.999 0.988 0.959 0.963 0.999 0.988 alpha 21 22 23 24 25 26 27 28 29 - beta 21 19 24 23 26 25 27 28 29 - overlap 0.789 0.786 0.967 0.984 0.992 0.952 0.969 1.000 1.000 + beta 19 20 23 24 25 26 27 28 29 + overlap 0.987 0.984 0.993 0.996 1.000 1.000 0.998 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7512 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.38E-4 2.39E-4 2.40E-4 4.79E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.40E-2 6.60E-2 6.70E-2 6.74E-2 6.74E-2 6.75E-2 6.75E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.67 0.68 0.68 0.68 0.68 0.68 0.14 0.0 0.0 0.0 +dft:xcrho 35 52 75 0.20 0.21 0.22 0.20 0.21 0.22 2.90E-3 0.0 0.0 0.0 +dft:tabcd 35 52 75 0.13 0.13 0.13 0.13 0.13 0.14 1.83E-3 0.0 0.0 0.0 +dft:ebf 35 52 75 3.30E-2 3.87E-2 4.20E-2 3.68E-2 3.87E-2 4.02E-2 5.36E-4 0.0 0.0 0.0 +dft:excf 35 52 75 2.70E-2 2.95E-2 3.30E-2 2.82E-2 2.95E-2 3.11E-2 4.15E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 1.52E-3 1.52E-3 1.52E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.84E-5 3.95E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.22E-3 1.22E-3 1.22E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 4.00E-3 4.00E-3 4.01E-3 8.01E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.67 0.68 0.68 0.68 0.68 0.68 0.14 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.00E-3 4.00E-3 3.08E-3 3.16E-3 3.19E-3 4.19E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 9.75E-3 1.30E-2 1.22E-2 1.23E-2 1.23E-2 1.23E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.75 0.76 0.77 0.77 0.77 0.77 0.77 0.0 0.0 0.0 +dft:total 1 1 1 0.77 0.78 0.78 0.79 0.79 0.79 0.79 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.34D-04s - Task times cpu: 5.0s wall: 5.0s - - + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F T T F 0.000000 1.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -18298,19 +22550,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + LC-wPBE(h)Exchange Functional 1.000 + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 1.00 Gamma : 0.30 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -18322,7 +22574,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18337,7 +22589,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18346,25 +22598,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 WPBE Exchange (E Weintraub, TM Henderson, GE Scuseria, J.Chem.Theory.Comput. 5, 754 (2009) doi:10.1021/ct800530u) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.30 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -18373,223 +22612,214 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 24.7 + Time prior to 1st pass: 24.7 - Time after variat. SCF: 213.6 - Time prior to 1st pass: 213.6 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12799363 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2233.4809567052 -2.23D+03 1.23D-02 9.62D-02 214.6 + d= 0,ls=0.0,diis 1 -2233.4809567050 -2.23D+03 1.23D-02 9.62D-02 24.8 6.44D-03 8.33D-02 - d= 0,ls=0.0,diis 2 -2233.5015296403 -2.06D-02 1.45D-03 5.32D-04 215.5 + d= 0,ls=0.0,diis 2 -2233.5015296402 -2.06D-02 1.45D-03 5.32D-04 24.9 1.72D-03 2.27D-04 - d= 0,ls=0.0,diis 3 -2233.5018620144 -3.32D-04 4.84D-04 2.03D-05 216.5 + d= 0,ls=0.0,diis 3 -2233.5018620144 -3.32D-04 4.84D-04 2.03D-05 25.0 6.06D-04 1.50D-05 - d= 0,ls=0.0,diis 4 -2233.5018894301 -2.74D-05 5.80D-05 6.82D-07 217.5 + d= 0,ls=0.0,diis 4 -2233.5018894301 -2.74D-05 5.80D-05 6.82D-07 25.1 1.21D-04 1.25D-06 - d= 0,ls=0.0,diis 5 -2233.5018904295 -9.99D-07 2.28D-05 4.99D-08 218.5 + d= 0,ls=0.0,diis 5 -2233.5018904295 -9.99D-07 2.28D-05 4.99D-08 25.3 3.48D-05 5.76D-08 - d= 0,ls=0.0,diis 6 -2233.5018905012 -7.17D-08 3.11D-06 6.65D-10 219.5 + d= 0,ls=0.0,diis 6 -2233.5018905012 -7.17D-08 3.11D-06 6.66D-10 25.4 3.67D-06 7.35D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2233.501890501162 - One electron energy = -3110.382909750735 - Coulomb energy = 957.839552473118 - Exchange-Corr. energy = -80.958533223545 + Total DFT energy = -2233.501890501163 + One electron energy = -3110.382909735315 + Coulomb energy = 957.839552456978 + Exchange-Corr. energy = -80.958533222826 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 33.000000011281 - Total iterative time = 5.9s - + Total iterative time = 0.7s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 5 Occ=1.000000D+00 E=-4.781900D+01 - MO Center= -1.4D-17, 1.8D-17, 3.1D-18, r^2= 1.1D-02 + MO Center= -1.5D-10, 1.5D-10, 1.3D-09, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.959721 1 As px 7 0.180339 1 As py - 8 -0.180420 1 As pz - + 8 0.980618 1 As pz + Vector 6 Occ=1.000000D+00 E=-6.924019D+00 - MO Center= -9.0D-18, 6.9D-17, -9.9D-17, r^2= 1.2D-01 + MO Center= 5.1D-16, 1.6D-16, 4.9D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.128901 1 As s 2 -0.488203 1 As s - + Vector 7 Occ=1.000000D+00 E=-5.028934D+00 - MO Center= 3.7D-17, 8.1D-17, 4.1D-17, r^2= 1.3D-01 + MO Center= -2.0D-11, -2.5D-11, 1.4D-09, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.044191 1 As pz 8 0.417292 1 As pz - 10 0.287021 1 As py - + 11 1.080353 1 As pz 8 0.431744 1 As pz + Vector 8 Occ=1.000000D+00 E=-5.028934D+00 - MO Center= 9.1D-17, 8.9D-17, 2.3D-16, r^2= 1.3D-01 + MO Center= 2.5D-11, 1.7D-11, 1.9D-09, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.946087 1 As py 9 -0.456143 1 As px - 7 0.378087 1 As py 11 -0.263907 1 As pz - 6 -0.182289 1 As px - + 9 0.900445 1 As px 10 0.597390 1 As py + 6 0.359847 1 As px 7 0.238736 1 As py + Vector 9 Occ=1.000000D+00 E=-5.028934D+00 - MO Center= 2.5D-16, -5.8D-17, 3.1D-18, r^2= 1.3D-01 + MO Center= -5.3D-12, 8.0D-12, 1.9D-09, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.982166 1 As px 10 0.441964 1 As py - 6 0.392505 1 As px 7 0.176623 1 As py - + 10 0.901390 1 As py 9 -0.599815 1 As px + 7 0.360224 1 As py 6 -0.239705 1 As px + Vector 10 Occ=1.000000D+00 E=-1.680273D+00 - MO Center= -7.6D-17, -2.0D-17, -3.0D-17, r^2= 1.7D-01 + MO Center= -1.3D-15, -5.1D-16, -1.8D-09, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.984622 1 As dyy 23 -0.574616 1 As dzz - 18 -0.410005 1 As dxx - + 23 0.988841 1 As dzz 21 -0.517421 1 As dyy + 18 -0.471420 1 As dxx + Vector 11 Occ=1.000000D+00 E=-1.680273D+00 - MO Center= -1.3D-16, 7.3D-18, -7.7D-17, r^2= 1.7D-01 + MO Center= -1.5D-15, 3.9D-15, -1.3D-12, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.900226 1 As dxx 23 -0.805188 1 As dzz - + 18 0.869641 1 As dxx 21 -0.843082 1 As dyy + Vector 12 Occ=1.000000D+00 E=-1.680273D+00 - MO Center= 6.8D-17, 2.0D-16, -1.7D-16, r^2= 1.7D-01 + MO Center= -7.5D-12, 6.6D-13, -1.3D-09, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.619319 1 As dyz 19 -0.425304 1 As dxy - 20 0.363949 1 As dxz - + 22 1.706673 1 As dyz 20 -0.150688 1 As dxz + Vector 13 Occ=1.000000D+00 E=-1.680273D+00 - MO Center= 1.1D-16, -2.4D-17, -9.8D-18, r^2= 1.7D-01 + MO Center= 1.5D-12, 1.7D-11, -1.3D-09, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.671639 1 As dxz 22 -0.375712 1 As dyz - + 20 1.706546 1 As dxz 22 0.150803 1 As dyz + Vector 14 Occ=1.000000D+00 E=-1.680273D+00 - MO Center= 1.7D-16, -2.5D-16, 2.2D-17, r^2= 1.7D-01 + MO Center= 6.0D-12, -1.8D-11, -2.7D-13, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.659715 1 As dxy 22 0.414949 1 As dyz - + 19 1.713169 1 As dxy + Vector 15 Occ=1.000000D+00 E=-6.845898D-01 - MO Center= -2.9D-16, 1.0D-15, -6.7D-16, r^2= 1.3D+00 + MO Center= -1.4D-14, -8.1D-15, -5.8D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.597657 1 As s 5 0.500373 1 As s 3 -0.416186 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.197928D-01 - MO Center= 8.3D-16, 5.8D-17, -1.3D-16, r^2= 2.1D+00 + + Vector 16 Occ=1.000000D+00 E=-3.197929D-01 + MO Center= -2.0D-09, 2.9D-10, 1.6D-07, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.649329 1 As py 14 -0.450259 1 As pz - 10 -0.258508 1 As py 16 -0.246951 1 As py - 12 0.212999 1 As px 11 0.179255 1 As pz - 17 0.171241 1 As pz - - Vector 17 Occ=1.000000D+00 E=-3.197928D-01 - MO Center= -2.9D-16, 7.1D-16, 3.6D-16, r^2= 2.1D+00 + 14 0.818293 1 As pz 11 -0.325775 1 As pz + 17 -0.311211 1 As pz + + Vector 17 Occ=1.000000D+00 E=-3.197929D-01 + MO Center= 8.8D-10, 8.5D-10, 1.1D-08, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.666315 1 As pz 13 0.360516 1 As py - 12 0.309489 1 As px 11 -0.265270 1 As pz - 17 -0.253411 1 As pz - - Vector 18 Occ=1.000000D+00 E=-3.197928D-01 - MO Center= 2.8D-15, 2.0D-16, 5.2D-16, r^2= 2.1D+00 + 12 0.588819 1 As px 13 0.568308 1 As py + 9 -0.234418 1 As px 10 -0.226252 1 As py + 15 -0.223938 1 As px 16 -0.216137 1 As py + + Vector 18 Occ=1.000000D+00 E=-3.197929D-01 + MO Center= 1.1D-09, -1.1D-09, 1.1D-08, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.727034 1 As px 13 -0.343701 1 As py - 9 -0.289443 1 As px 15 -0.276503 1 As px - 14 -0.151729 1 As pz - + 13 -0.588858 1 As py 12 0.568240 1 As px + 10 0.234433 1 As py 9 -0.226225 1 As px + 16 0.223953 1 As py 15 -0.216112 1 As px + Vector 19 Occ=0.000000D+00 E= 2.680758D-01 - MO Center= -1.2D-14, 2.3D-13, -4.2D-14, r^2= 5.5D+00 + MO Center= 6.4D-09, -3.2D-09, 3.2D-04, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.258178 1 As py 13 1.112361 1 As py - 10 -0.307960 1 As py 17 -0.232647 1 As pz - 14 -0.205684 1 As pz - + 17 1.281205 1 As pz 14 1.132720 1 As pz + 11 -0.313596 1 As pz + Vector 20 Occ=0.000000D+00 E= 2.680758D-01 - MO Center= -5.7D-13, -1.6D-17, 1.6D-13, r^2= 5.5D+00 + MO Center= -3.5D-09, -2.0D-09, -1.2D-09, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.231645 1 As px 12 1.088904 1 As px - 17 -0.352897 1 As pz 14 -0.311998 1 As pz - 9 -0.301465 1 As px - + 15 1.112959 1 As px 12 0.983973 1 As px + 16 0.634672 1 As py 13 0.561117 1 As py + 9 -0.272415 1 As px 10 -0.155346 1 As py + Vector 21 Occ=0.000000D+00 E= 2.680758D-01 - MO Center= -5.7D-14, -3.9D-14, -2.0D-13, r^2= 5.5D+00 + MO Center= -2.9D-09, 5.2D-09, -1.2D-09, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.209474 1 As pz 14 1.069302 1 As pz - 15 0.346677 1 As px 12 0.306499 1 As px - 11 -0.296039 1 As pz 16 0.241817 1 As py - 13 0.213792 1 As py - + 16 1.112959 1 As py 13 0.983973 1 As py + 15 -0.634672 1 As px 12 -0.561117 1 As px + 10 -0.272415 1 As py 9 0.155346 1 As px + Vector 22 Occ=0.000000D+00 E= 2.692223D-01 - MO Center= 6.4D-13, -1.9D-13, 7.6D-14, r^2= 4.1D+00 + MO Center= -2.7D-11, -1.3D-11, -3.2D-04, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.127301 1 As s 4 -1.750364 1 As s 24 -0.601755 1 As dxx 27 -0.601755 1 As dyy 29 -0.601755 1 As dzz - + Vector 23 Occ=0.000000D+00 E= 4.765069D-01 - MO Center= -1.2D-15, 1.9D-17, 1.6D-16, r^2= 1.8D+00 + MO Center= 9.3D-13, 5.9D-13, -1.4D-08, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.008025 1 As dyy 24 -0.643441 1 As dxx - 29 -0.364584 1 As dzz 21 -0.253222 1 As dyy - 18 0.161636 1 As dxx - + 29 1.020540 1 As dzz 24 -0.530265 1 As dxx + 27 -0.490275 1 As dyy 23 -0.256365 1 As dzz + Vector 24 Occ=0.000000D+00 E= 4.765069D-01 - MO Center= -1.4D-15, 1.9D-17, -5.8D-16, r^2= 1.8D+00 + MO Center= 1.2D-13, -1.4D-13, -7.3D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.953474 1 As dzz 24 -0.792476 1 As dxx - 23 -0.239518 1 As dzz 18 0.199074 1 As dxx - 27 -0.160999 1 As dyy - + 27 -0.895357 1 As dyy 24 0.872269 1 As dxx + 21 0.224919 1 As dyy 18 -0.219119 1 As dxx + Vector 25 Occ=0.000000D+00 E= 4.765069D-01 - MO Center= -8.9D-18, -4.8D-17, 1.1D-16, r^2= 1.8D+00 + MO Center= -3.5D-11, 9.9D-12, -1.1D-08, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.438080 1 As dyz 26 1.013821 1 As dxz - 22 -0.361254 1 As dyz 20 -0.254678 1 As dxz - 25 0.173772 1 As dxy - + 28 1.698586 1 As dyz 26 -0.490789 1 As dxz + 22 -0.426694 1 As dyz + Vector 26 Occ=0.000000D+00 E= 4.765069D-01 - MO Center= -1.2D-16, -9.1D-16, 9.5D-17, r^2= 1.8D+00 + MO Center= -5.3D-11, -1.8D-10, -1.1D-08, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.633092 1 As dxy 28 -0.511016 1 As dyz - 26 0.444945 1 As dxz 19 -0.410242 1 As dxy - + 26 1.698367 1 As dxz 28 0.490617 1 As dyz + 20 -0.426639 1 As dxz + Vector 27 Occ=0.000000D+00 E= 4.765069D-01 - MO Center= 9.3D-16, -4.4D-16, -1.0D-16, r^2= 1.8D+00 + MO Center= 8.6D-11, 1.7D-10, -3.4D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.378512 1 As dxz 28 -0.892689 1 As dyz - 25 -0.654917 1 As dxy 20 -0.346290 1 As dxz - 22 0.224248 1 As dyz 19 0.164519 1 As dxy - + 25 1.767801 1 As dxy 19 -0.444082 1 As dxy + Vector 28 Occ=0.000000D+00 E= 1.272805D+00 - MO Center= 2.1D-16, -7.7D-17, -1.1D-16, r^2= 2.5D+00 + MO Center= -5.0D-14, -2.9D-14, -2.9D-07, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.413342 1 As s 24 -1.816707 1 As dxx @@ -18597,174 +22827,169 @@ set dft:direct F 4 0.794582 1 As s 3 -0.615895 1 As s 2 0.184298 1 As s 18 -0.150087 1 As dxx 21 -0.150087 1 As dyy 23 -0.150087 1 As dzz - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 5 Occ=1.000000D+00 E=-4.781521D+01 - MO Center= -6.1D-17, -1.4D-16, 9.5D-17, r^2= 1.1D-02 + MO Center= -1.0D-17, -1.7D-17, 7.3D-12, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.866758 1 As py 6 0.484397 1 As px - + 7 0.953855 1 As py 6 0.276226 1 As px + Vector 6 Occ=1.000000D+00 E=-6.918493D+00 - MO Center= 7.2D-17, 2.9D-16, 6.7D-14, r^2= 1.2D-01 + MO Center= 7.1D-16, 3.6D-16, 4.0D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.128815 1 As s 2 -0.488458 1 As s - + Vector 7 Occ=1.000000D+00 E=-5.022531D+00 - MO Center= 1.1D-14, -1.9D-14, -7.0D-15, r^2= 1.3D-01 + MO Center= 3.5D-10, -6.0D-12, -5.3D-10, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.914843 1 As pz 10 0.503968 1 As py - 8 0.365557 1 As pz 9 -0.288362 1 As px - 7 0.201378 1 As py - + 11 1.071620 1 As pz 8 0.428203 1 As pz + 9 -0.160304 1 As px + Vector 8 Occ=1.000000D+00 E=-5.022531D+00 - MO Center= 9.5D-16, 1.9D-14, 1.6D-14, r^2= 1.3D-01 + MO Center= -3.5D-10, 3.1D-12, 1.7D-09, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.954488 1 As py 11 -0.510579 1 As pz - 7 0.381399 1 As py 8 -0.204020 1 As pz - + 9 1.071578 1 As px 6 0.428186 1 As px + 11 0.160322 1 As pz + Vector 9 Occ=1.000000D+00 E=-5.022531D+00 - MO Center= -1.2D-14, -9.5D-16, 2.4D-14, r^2= 1.3D-01 + MO Center= 2.6D-14, 2.9D-12, 1.8D-09, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.043353 1 As px 6 0.416908 1 As px - 11 0.276488 1 As pz - + 10 1.083501 1 As py 7 0.432951 1 As py + Vector 10 Occ=1.000000D+00 E=-1.669000D+00 - MO Center= 2.1D-17, 1.2D-16, 6.5D-15, r^2= 1.6D-01 + MO Center= 1.4D-16, -2.8D-15, -2.1D-09, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.947879 1 As dyy 23 -0.726278 1 As dzz - 18 -0.221601 1 As dxx - + 23 0.981289 1 As dzz 18 -0.614477 1 As dxx + 21 -0.366812 1 As dyy + Vector 11 Occ=1.000000D+00 E=-1.669000D+00 - MO Center= 7.2D-17, -5.2D-17, 5.7D-15, r^2= 1.6D-01 + MO Center= -3.2D-15, 1.2D-15, -4.4D-11, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.966575 1 As dxx 23 -0.675200 1 As dzz - 21 -0.291376 1 As dyy - + 21 0.921316 1 As dyy 18 -0.778327 1 As dxx + Vector 12 Occ=1.000000D+00 E=-1.669000D+00 - MO Center= -1.0D-15, 1.0D-15, 8.8D-15, r^2= 1.6D-01 + MO Center= 9.8D-13, 2.7D-11, -1.6D-09, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.216964 1 As dyz 20 1.178453 1 As dxz - 19 0.283497 1 As dxy - + 20 1.716222 1 As dxz + Vector 13 Occ=1.000000D+00 E=-1.669000D+00 - MO Center= 7.1D-16, 6.6D-16, 8.8D-15, r^2= 1.6D-01 + MO Center= 3.9D-11, -1.4D-12, -1.6D-09, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.210693 1 As dyz 20 1.201028 1 As dxz - 19 0.204641 1 As dxy - + 22 1.715913 1 As dyz + Vector 14 Occ=1.000000D+00 E=-1.669000D+00 - MO Center= 4.4D-16, -1.7D-15, 3.6D-16, r^2= 1.6D-01 + MO Center= -4.0D-11, -2.6D-11, -1.4D-12, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.681629 1 As dxy 20 -0.344825 1 As dxz - + 19 1.716803 1 As dxy + Vector 15 Occ=1.000000D+00 E=-5.384717D-01 - MO Center= -2.8D-19, 2.3D-17, 2.4D-12, r^2= 1.3D+00 + MO Center= 4.0D-15, 1.3D-15, 2.8D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643893 1 As s 5 0.534041 1 As s 3 -0.445683 1 As s - + Vector 16 Occ=0.000000D+00 E= 1.886755D-02 - MO Center= 1.2D-16, -9.9D-17, 2.8D-11, r^2= 2.8D+00 + MO Center= 1.2D-13, 1.6D-14, 2.2D-07, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.612010 1 As pz 17 -0.526333 1 As pz 11 -0.266189 1 As pz - + Vector 17 Occ=0.000000D+00 E= 1.886755D-02 - MO Center= -2.9D-16, -1.5D-17, -1.8D-12, r^2= 2.8D+00 + MO Center= -1.0D-14, -4.9D-14, 2.2D-08, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.610005 1 As px 15 -0.524609 1 As px - 9 -0.265317 1 As px - + 13 0.600990 1 As py 16 -0.516857 1 As py + 10 -0.261396 1 As py + Vector 18 Occ=0.000000D+00 E= 1.886755D-02 - MO Center= -1.5D-16, -9.8D-16, -1.8D-12, r^2= 2.8D+00 + MO Center= -1.2D-13, 2.3D-14, 2.2D-08, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.610005 1 As py 16 -0.524609 1 As py - 10 -0.265317 1 As py - + 12 0.600990 1 As px 15 -0.516857 1 As px + 9 -0.261396 1 As px + Vector 19 Occ=0.000000D+00 E= 3.186607D-01 - MO Center= -8.3D-15, -6.1D-14, 1.2D-08, r^2= 4.8D+00 + MO Center= 9.8D-12, 1.4D-11, 6.9D-05, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.256277 1 As pz 17 1.208854 1 As pz 11 -0.363809 1 As pz - + Vector 20 Occ=0.000000D+00 E= 3.186607D-01 - MO Center= 2.1D-15, 7.5D-14, 1.4D-14, r^2= 4.8D+00 + MO Center= 1.8D-13, -1.2D-11, 2.3D-09, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.255828 1 As py 16 1.208422 1 As py - 10 -0.363679 1 As py - + 13 1.256137 1 As py 16 1.208720 1 As py + 10 -0.363768 1 As py + Vector 21 Occ=0.000000D+00 E= 3.186607D-01 - MO Center= 4.8D-15, -1.6D-16, 1.4D-14, r^2= 4.8D+00 + MO Center= -3.7D-12, -5.5D-14, 2.3D-09, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.255828 1 As px 15 1.208422 1 As px - 9 -0.363679 1 As px - + 12 1.256137 1 As px 15 1.208720 1 As px + 9 -0.363768 1 As px + Vector 22 Occ=0.000000D+00 E= 3.222752D-01 - MO Center= 1.1D-15, -1.4D-14, -1.2D-08, r^2= 4.2D+00 + MO Center= -6.3D-12, -1.5D-12, -6.9D-05, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.207868 1 As s 4 -1.717434 1 As s 24 -0.641134 1 As dxx 27 -0.641134 1 As dyy 29 -0.641134 1 As dzz - + Vector 23 Occ=0.000000D+00 E= 6.099198D-01 - MO Center= 1.2D-15, 2.7D-16, 1.1D-12, r^2= 1.8D+00 + MO Center= 6.7D-14, -1.0D-13, -3.2D-08, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.988783 1 As dxx 29 -0.715499 1 As dzz - 27 -0.273284 1 As dyy 18 -0.238930 1 As dxx - 23 0.172894 1 As dzz - + 29 1.010362 1 As dzz 24 -0.633767 1 As dxx + 27 -0.376594 1 As dyy 23 -0.244145 1 As dzz + 18 0.153144 1 As dxx + Vector 24 Occ=0.000000D+00 E= 6.099198D-01 - MO Center= -1.5D-16, 4.6D-16, 1.2D-12, r^2= 1.8D+00 + MO Center= -1.1D-12, -2.1D-12, -6.8D-10, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.983968 1 As dyy 29 -0.728655 1 As dzz - 24 -0.255313 1 As dxx 21 -0.237767 1 As dyy - 23 0.176073 1 As dzz - + 27 0.949239 1 As dyy 24 -0.800760 1 As dxx + 21 -0.229375 1 As dyy 18 0.193496 1 As dxx + Vector 25 Occ=0.000000D+00 E= 6.099198D-01 - MO Center= 5.2D-14, -5.5D-13, 2.0D-13, r^2= 1.8D+00 + MO Center= 3.4D-09, -1.0D-09, -5.5D-10, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.666003 1 As dxy 26 -0.591579 1 As dxz - 19 -0.402574 1 As dxy - + 25 1.748722 1 As dxy 19 -0.422562 1 As dxy + 28 -0.254676 1 As dyz + Vector 26 Occ=0.000000D+00 E= 6.099198D-01 - MO Center= 6.3D-15, 5.5D-13, 1.6D-12, r^2= 1.8D+00 + MO Center= -3.4D-09, 1.2D-09, -2.4D-08, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.666933 1 As dxz 25 0.591271 1 As dxy - 20 -0.402799 1 As dxz - + 28 1.639759 1 As dyz 26 -0.607879 1 As dxz + 22 -0.396233 1 As dyz 25 0.265153 1 As dxy + Vector 27 Occ=0.000000D+00 E= 6.099198D-01 - MO Center= -5.8D-14, 4.5D-18, 1.7D-12, r^2= 1.8D+00 + MO Center= -8.2D-11, -2.2D-10, -2.4D-08, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.767814 1 As dyz 22 -0.427176 1 As dyz - + 26 1.659328 1 As dxz 28 0.612342 1 As dyz + 20 -0.400961 1 As dxz + Vector 28 Occ=0.000000D+00 E= 1.338981D+00 - MO Center= 1.8D-16, 1.7D-16, -2.3D-11, r^2= 2.5D+00 + MO Center= -1.8D-14, -8.3D-15, -1.2D-07, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.335805 1 As s 24 -1.804408 1 As dxx @@ -18772,46 +22997,149 @@ set dft:direct F 4 0.814129 1 As s 3 -0.597704 1 As s 2 0.183449 1 As s 18 -0.151534 1 As dxx 21 -0.151534 1 As dyy 23 -0.151534 1 As dzz - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 7 8 9 10 - overlap 1.000 1.000 0.795 0.738 0.627 1.000 0.940 0.866 0.882 0.980 + beta 1 2 4 5 3 6 7 8 9 10 + overlap 1.000 1.000 0.988 0.996 0.987 1.000 0.980 0.808 0.827 0.985 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 15 18 16 17 20 21 - overlap 0.980 0.785 0.825 0.946 0.999 0.758 0.802 0.839 0.966 0.947 + beta 11 13 12 14 15 16 17 18 19 21 + overlap 0.985 0.998 0.999 0.999 0.999 0.985 0.806 0.806 0.985 0.863 alpha 21 22 23 24 25 26 27 28 29 - beta 19 22 24 23 27 25 25 28 29 - overlap 0.930 1.000 0.909 0.909 0.810 0.777 0.626 0.999 1.000 + beta 20 22 23 24 26 27 25 28 29 + overlap 0.863 1.000 0.992 0.992 0.986 0.997 0.989 0.999 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7515 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.80E-4 2.82E-4 2.84E-4 4.73E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.60E-2 6.70E-2 6.80E-2 6.82E-2 6.83E-2 6.83E-2 6.83E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.70 0.71 0.71 0.71 0.71 0.71 0.12 0.0 0.0 0.0 +dft:xcrho 54 63 72 0.10 0.10 0.11 0.10 0.11 0.11 1.54E-3 0.0 0.0 0.0 +dft:tabcd 54 63 72 0.15 0.15 0.16 0.15 0.15 0.16 2.22E-3 0.0 0.0 0.0 +dft:ebf 54 63 72 4.20E-2 4.52E-2 4.80E-2 4.54E-2 4.67E-2 4.90E-2 6.81E-4 0.0 0.0 0.0 +dft:excf 54 63 72 7.50E-2 8.17E-2 8.80E-2 7.55E-2 7.93E-2 8.38E-2 1.16E-3 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 1.80E-3 1.80E-3 1.80E-3 1.39E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.63E-5 4.77E-5 5.13E-5 8.54E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.50E-3 6.00E-3 4.86E-3 4.86E-3 4.87E-3 8.11E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.71 0.71 0.71 0.71 0.71 0.71 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.25E-3 5.00E-3 3.73E-3 3.82E-3 3.86E-3 4.24E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 9.00E-3 1.20E-2 1.18E-2 1.19E-2 1.19E-2 1.19E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.79 0.79 0.80 0.81 0.81 0.81 0.81 0.0 0.0 0.0 +dft:total 1 1 1 0.80 0.81 0.82 0.82 0.82 0.82 0.82 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s - Task times cpu: 6.1s wall: 6.1s - - + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F T T F 0.000000 1.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -18829,12 +23157,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + VS98 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -18846,7 +23173,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18861,7 +23188,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -18870,17 +23197,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 VS98 Exchange (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -18889,458 +23211,570 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 25.5 + Time prior to 1st pass: 25.5 - Time after variat. SCF: 220.1 - Time prior to 1st pass: 220.1 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2234.5446928586 -2.23D+03 1.92D-02 2.02D-01 221.2 + d= 0,ls=0.0,diis 1 -2234.5446928523 -2.23D+03 1.92D-02 2.02D-01 25.6 9.95D-03 1.96D-01 - d= 0,ls=0.0,diis 2 -2234.5681680373 -2.35D-02 6.55D-03 3.68D-03 222.4 + d= 0,ls=0.0,diis 2 -2234.5681680340 -2.35D-02 6.55D-03 3.68D-03 25.7 6.24D-03 1.80D-03 - d= 0,ls=0.0,diis 3 -2234.5700655858 -1.90D-03 2.05D-03 1.25D-03 223.6 + d= 0,ls=0.0,diis 3 -2234.5700655851 -1.90D-03 2.05D-03 1.25D-03 25.8 1.42D-03 9.17D-04 - d= 0,ls=0.0,diis 4 -2234.5707076071 -6.42D-04 1.33D-04 2.13D-06 224.7 + d= 0,ls=0.0,diis 4 -2234.5707076063 -6.42D-04 1.33D-04 2.13D-06 25.9 5.95D-05 1.61D-06 - d= 0,ls=0.0,diis 5 -2234.5707092332 -1.63D-06 5.08D-06 8.96D-09 225.9 + d= 0,ls=0.0,diis 5 -2234.5707092324 -1.63D-06 5.08D-06 8.96D-09 26.0 2.03D-05 8.83D-09 - d= 0,ls=0.0,diis 6 -2234.5707092411 -7.90D-09 9.18D-08 2.19D-12 227.0 + d= 0,ls=0.0,diis 6 -2234.5707092403 -7.90D-09 9.18D-08 2.19D-12 26.1 4.18D-07 1.55D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2234.570709241061 - One electron energy = -3111.551449323829 - Coulomb energy = 959.061423032856 - Exchange-Corr. energy = -82.080682950088 + Total DFT energy = -2234.570709240305 + One electron energy = -3111.551449321475 + Coulomb energy = 959.061423031133 + Exchange-Corr. energy = -82.080682949964 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 33.000000010217 - Total iterative time = 6.9s - + Total iterative time = 0.7s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 5 Occ=1.000000D+00 E=-4.796882D+01 - MO Center= 2.3D-17, -5.5D-18, 3.0D-18, r^2= 1.1D-02 + MO Center= -2.0D-18, -1.2D-17, -5.5D-19, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.719015 1 As px 7 -0.642092 1 As py - 8 0.237162 1 As pz - + 7 0.875283 1 As py 6 0.386984 1 As px + 8 0.263881 1 As pz + Vector 6 Occ=1.000000D+00 E=-6.865818D+00 - MO Center= -2.7D-16, -2.7D-16, 2.0D-16, r^2= 1.2D-01 + MO Center= 2.8D-18, 8.8D-17, 1.5D-16, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.119022 1 As s 2 -0.490088 1 As s - + Vector 7 Occ=1.000000D+00 E=-4.968674D+00 - MO Center= 3.1D-17, 3.4D-17, -1.6D-16, r^2= 1.3D-01 + MO Center= -1.3D-16, -8.1D-17, 3.2D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.967204 1 As pz 8 0.387129 1 As pz - 9 -0.379097 1 As px 10 0.305558 1 As py - 6 -0.151736 1 As px - + 10 0.771392 1 As py 11 0.710676 1 As pz + 7 0.308754 1 As py 8 0.284452 1 As pz + 9 0.269181 1 As px + Vector 8 Occ=1.000000D+00 E=-4.968674D+00 - MO Center= -1.4D-16, 1.8D-16, -7.0D-17, r^2= 1.3D-01 + MO Center= 5.7D-17, 2.1D-16, 5.3D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.709764 1 As px 10 -0.657737 1 As py - 11 0.485984 1 As pz 6 0.284088 1 As px - 7 -0.263263 1 As py 8 0.194518 1 As pz - + 10 0.737767 1 As py 11 -0.608336 1 As pz + 9 -0.508125 1 As px 7 0.295296 1 As py + 8 -0.243490 1 As pz 6 -0.203380 1 As px + Vector 9 Occ=1.000000D+00 E=-4.968674D+00 - MO Center= 2.0D-16, 5.0D-16, 3.3D-17, r^2= 1.3D-01 + MO Center= 1.3D-17, 7.4D-17, -2.5D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.804103 1 As py 9 0.724627 1 As px - 7 0.321847 1 As py 6 0.290036 1 As px - + 9 0.917559 1 As px 11 -0.545373 1 As pz + 6 0.367259 1 As px 8 -0.218289 1 As pz + 10 0.182259 1 As py + Vector 10 Occ=1.000000D+00 E=-1.589692D+00 - MO Center= -2.8D-17, -5.9D-17, -4.5D-18, r^2= 1.6D-01 + MO Center= 1.1D-17, -1.7D-17, -1.3D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.952468 1 As dxx 21 -0.706744 1 As dyy - 23 -0.245724 1 As dzz - + 21 0.923850 1 As dyy 18 -0.769976 1 As dxx + 23 -0.153874 1 As dzz + Vector 11 Occ=1.000000D+00 E=-1.589692D+00 - MO Center= -1.8D-19, -1.9D-17, -6.1D-19, r^2= 1.6D-01 + MO Center= -5.8D-18, -6.6D-17, 3.2D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.671228 1 As dyz 19 0.347085 1 As dxy - 20 -0.158623 1 As dxz - + 22 1.669858 1 As dyz 19 -0.329739 1 As dxy + 20 -0.179609 1 As dxz + Vector 12 Occ=1.000000D+00 E=-1.589692D+00 - MO Center= -5.2D-17, -4.2D-17, 3.5D-17, r^2= 1.6D-01 + MO Center= -3.7D-17, 1.2D-17, -9.6D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.840514 1 As dzz 20 0.825604 1 As dxz - 21 0.592112 1 As dyy 18 0.248401 1 As dxx - + 20 1.097891 1 As dxz 23 0.681540 1 As dzz + 19 0.538396 1 As dxy 18 -0.430294 1 As dxx + 21 -0.251245 1 As dyy + Vector 13 Occ=1.000000D+00 E=-1.589692D+00 - MO Center= 5.6D-18, -1.3D-17, 1.0D-16, r^2= 1.6D-01 + MO Center= 9.7D-18, -5.0D-18, 5.9D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.403684 1 As dxz 19 -0.510412 1 As dxy - 23 0.450557 1 As dzz 21 -0.344152 1 As dyy - 22 0.213087 1 As dyz - + 20 1.219620 1 As dxz 23 -0.674826 1 As dzz + 18 0.426961 1 As dxx 21 0.247865 1 As dyy + 22 0.224664 1 As dyz + Vector 14 Occ=1.000000D+00 E=-1.589692D+00 - MO Center= -6.8D-17, 1.8D-16, 8.5D-17, r^2= 1.6D-01 + MO Center= -1.9D-17, 1.2D-16, -4.2D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.598335 1 As dxy 20 0.510120 1 As dxz - 22 -0.289223 1 As dyz - + 19 1.592480 1 As dxy 20 -0.465396 1 As dxz + 22 0.286132 1 As dyz 23 -0.181798 1 As dzz + Vector 15 Occ=1.000000D+00 E=-5.468037D-01 - MO Center= -8.5D-17, 6.3D-16, 2.1D-16, r^2= 1.3D+00 + MO Center= -5.2D-17, 2.8D-16, -6.0D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640759 1 As s 5 0.443011 1 As s 3 -0.419428 1 As s - + Vector 16 Occ=1.000000D+00 E=-2.092281D-01 - MO Center= 5.4D-16, 2.2D-16, -8.5D-17, r^2= 2.0D+00 + MO Center= 3.0D-16, 1.1D-16, -5.3D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.663507 1 As px 14 -0.500142 1 As pz - 9 -0.263028 1 As px 15 -0.236349 1 As px - 11 0.198267 1 As pz 17 0.178156 1 As pz - + 14 0.634310 1 As pz 12 0.531482 1 As px + 11 -0.251454 1 As pz 17 -0.225948 1 As pz + 9 -0.210691 1 As px 15 -0.189320 1 As px + Vector 17 Occ=1.000000D+00 E=-2.092281D-01 - MO Center= 1.7D-17, 2.5D-16, 5.0D-17, r^2= 2.0D+00 + MO Center= 1.6D-16, 1.8D-16, -1.2D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.642970 1 As pz 12 0.472787 1 As px - 11 -0.254887 1 As pz 13 0.233631 1 As py - 17 -0.229033 1 As pz 9 -0.187423 1 As px - 15 -0.168412 1 As px - + 13 0.660660 1 As py 12 0.425809 1 As px + 14 -0.271543 1 As pz 10 -0.261900 1 As py + 16 -0.235334 1 As py 9 -0.168800 1 As px + 15 -0.151678 1 As px + Vector 18 Occ=1.000000D+00 E=-2.092281D-01 - MO Center= 1.8D-16, -6.4D-16, 2.6D-16, r^2= 2.0D+00 + MO Center= -2.9D-17, 1.3D-16, -2.3D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.797371 1 As py 10 -0.316095 1 As py - 16 -0.284032 1 As py 12 -0.166588 1 As px - 14 -0.167239 1 As pz - + 13 -0.498349 1 As py 12 0.477215 1 As px + 14 -0.464150 1 As pz 10 0.197556 1 As py + 9 -0.189178 1 As px 11 0.183999 1 As pz + 16 0.177517 1 As py 15 -0.169989 1 As px + 17 0.165335 1 As pz + Vector 19 Occ=0.000000D+00 E= 1.915257D-01 - MO Center= -5.5D-14, 7.4D-14, -1.0D-14, r^2= 4.0D+00 + MO Center= -2.8D-14, -4.4D-14, -2.1D-14, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.995238 1 As s 4 -1.770266 1 As s 24 -0.525862 1 As dxx 27 -0.525862 1 As dyy 29 -0.525862 1 As dzz - + Vector 20 Occ=0.000000D+00 E= 2.024143D-01 - MO Center= 4.9D-14, 3.5D-15, -1.1D-15, r^2= 5.5D+00 + MO Center= 9.2D-15, 4.9D-14, 9.0D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.281164 1 As px 12 1.119914 1 As px - 9 -0.309004 1 As px - + 16 1.242547 1 As py 13 1.086157 1 As py + 10 -0.299690 1 As py 15 0.234080 1 As px + 17 0.227810 1 As pz 12 0.204618 1 As px + 14 0.199137 1 As pz + Vector 21 Occ=0.000000D+00 E= 2.024143D-01 - MO Center= 1.8D-16, 2.4D-16, 9.2D-15, r^2= 5.5D+00 + MO Center= 4.7D-16, -2.3D-15, 1.3D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.284056 1 As pz 14 1.122442 1 As pz - 11 -0.309701 1 As pz - + 17 1.261102 1 As pz 14 1.102377 1 As pz + 11 -0.304165 1 As pz 16 -0.240464 1 As py + 13 -0.210199 1 As py + Vector 22 Occ=0.000000D+00 E= 2.024143D-01 - MO Center= 5.6D-15, -7.7D-14, 1.9D-15, r^2= 5.5D+00 + MO Center= 1.8D-14, -3.5D-15, -1.4D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.281030 1 As py 13 1.119797 1 As py - 10 -0.308972 1 As py - + 15 1.262302 1 As px 12 1.103427 1 As px + 9 -0.304455 1 As px 16 -0.221060 1 As py + 13 -0.193237 1 As py + Vector 23 Occ=0.000000D+00 E= 3.620754D-01 - MO Center= 8.6D-17, -6.0D-16, -2.0D-16, r^2= 1.8D+00 + MO Center= -1.2D-16, 7.8D-16, -3.5D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.909520 1 As dyy 26 0.707077 1 As dxz - 29 -0.641374 1 As dzz 24 -0.268146 1 As dxx - 21 -0.224787 1 As dyy 20 -0.174753 1 As dxz - 23 0.158515 1 As dzz - + 25 1.737451 1 As dxy 19 -0.429409 1 As dxy + Vector 24 Occ=0.000000D+00 E= 3.620754D-01 - MO Center= -2.6D-17, -3.6D-16, -3.3D-16, r^2= 1.8D+00 + MO Center= 3.5D-16, -8.6D-17, 2.7D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.748073 1 As dyz 22 -0.432034 1 As dyz - 25 0.239185 1 As dxy - + 27 -0.908980 1 As dyy 24 0.852628 1 As dxx + 21 0.224653 1 As dyy 18 -0.210726 1 As dxx + Vector 25 Occ=0.000000D+00 E= 3.620754D-01 - MO Center= 2.8D-16, 1.7D-16, 1.3D-17, r^2= 1.8D+00 + MO Center= -1.2D-17, -1.5D-16, 4.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.700006 1 As dxy 19 -0.420154 1 As dxy - 24 0.227056 1 As dxx 28 -0.222541 1 As dyz - 29 -0.192135 1 As dzz - + 29 1.005410 1 As dzz 24 -0.545152 1 As dxx + 27 -0.460258 1 As dyy 23 -0.248486 1 As dzz + 25 -0.237941 1 As dxy 26 0.171366 1 As dxz + Vector 26 Occ=0.000000D+00 E= 3.620754D-01 - MO Center= 5.4D-17, -1.6D-16, 1.1D-16, r^2= 1.8D+00 + MO Center= 6.6D-17, 9.6D-17, 1.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.197784 1 As dxz 24 0.732718 1 As dxx - 27 -0.451543 1 As dyy 20 -0.296031 1 As dxz - 29 -0.281175 1 As dzz 25 -0.198293 1 As dxy - 18 -0.181090 1 As dxx - + 28 1.698126 1 As dyz 26 0.464165 1 As dxz + 22 -0.419690 1 As dyz 25 0.166921 1 As dxy + Vector 27 Occ=0.000000D+00 E= 3.620754D-01 - MO Center= 4.1D-16, -9.2D-17, 9.4D-18, r^2= 1.8D+00 + MO Center= 4.3D-17, -3.4D-17, -8.3D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.084173 1 As dxz 29 0.716439 1 As dzz - 24 -0.617642 1 As dxx 25 0.374898 1 As dxy - 20 -0.267952 1 As dxz 23 -0.177067 1 As dzz - 18 0.152649 1 As dxx - + 26 1.692708 1 As dxz 28 -0.471806 1 As dyz + 20 -0.418351 1 As dxz + Vector 28 Occ=0.000000D+00 E= 1.195358D+00 - MO Center= 2.0D-16, -4.8D-16, 1.2D-16, r^2= 2.7D+00 + MO Center= 2.8D-16, 3.3D-16, 2.8D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.532063 1 As s 24 -1.836708 1 As dxx 27 -1.836708 1 As dyy 29 -1.836708 1 As dzz 4 0.713929 1 As s 3 -0.636694 1 As s 2 0.176906 1 As s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 5 Occ=1.000000D+00 E=-4.796360D+01 - MO Center= -1.0D-17, 6.1D-18, 7.7D-18, r^2= 1.1D-02 + MO Center= -5.7D-18, -1.4D-18, -3.3D-18, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.968837 1 As px 8 -0.205787 1 As pz - + 7 0.769476 1 As py 8 -0.479027 1 As pz + 6 -0.404907 1 As px + Vector 6 Occ=1.000000D+00 E=-6.861018D+00 - MO Center= -5.8D-17, -6.2D-17, -1.0D-16, r^2= 1.2D-01 + MO Center= -1.3D-16, 7.1D-17, -5.3D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.120306 1 As s 2 -0.490299 1 As s - + Vector 7 Occ=1.000000D+00 E=-4.962664D+00 - MO Center= -1.3D-16, 1.0D-16, -9.1D-17, r^2= 1.3D-01 + MO Center= 4.4D-17, 5.0D-17, -4.6D-18, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.883727 1 As pz 10 0.479982 1 As py - 9 -0.403721 1 As px 8 0.353664 1 As pz - 7 0.192087 1 As py 6 -0.161568 1 As px - + 9 0.962684 1 As px 10 -0.493372 1 As py + 6 0.385262 1 As px 7 -0.197446 1 As py + Vector 8 Occ=1.000000D+00 E=-4.962664D+00 - MO Center= 1.7D-16, 4.2D-17, 1.5D-16, r^2= 1.3D-01 + MO Center= -2.7D-17, -3.0D-17, -1.0D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.856561 1 As px 11 0.573175 1 As pz - 6 0.342793 1 As px 10 -0.334842 1 As py - 8 0.229382 1 As pz - + 11 1.081352 1 As pz 8 0.432753 1 As pz + Vector 9 Occ=1.000000D+00 E=-4.962664D+00 - MO Center= 1.2D-16, 2.6D-16, 8.1D-17, r^2= 1.3D-01 + MO Center= 1.1D-16, -6.0D-17, 8.2D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.912055 1 As py 9 0.526932 1 As px - 7 0.365001 1 As py 11 -0.254644 1 As pz - 6 0.210876 1 As px - + 10 0.963250 1 As py 9 0.495622 1 As px + 7 0.385489 1 As py 6 0.198346 1 As px + Vector 10 Occ=1.000000D+00 E=-1.575653D+00 - MO Center= -6.8D-17, -7.8D-17, -2.9D-18, r^2= 1.6D-01 + MO Center= 5.5D-17, 1.3D-16, -2.3D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.873822 1 As dyy 18 0.840010 1 As dxx - + 21 0.904688 1 As dyy 18 -0.799220 1 As dxx + Vector 11 Occ=1.000000D+00 E=-1.575653D+00 - MO Center= 2.9D-17, -8.0D-17, 3.4D-17, r^2= 1.6D-01 + MO Center= 2.1D-17, 7.9D-18, -9.8D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.935960 1 As dzz 22 -0.549921 1 As dyz - 18 -0.501610 1 As dxx 21 -0.434350 1 As dyy - + 20 1.693710 1 As dxz 22 0.203381 1 As dyz + Vector 12 Occ=1.000000D+00 E=-1.575653D+00 - MO Center= -2.1D-17, 2.3D-18, 5.1D-17, r^2= 1.6D-01 + MO Center= -9.9D-18, -3.7D-17, 8.8D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.711319 1 As dxz - + 22 1.629496 1 As dyz 23 -0.305620 1 As dzz + 21 0.159960 1 As dyy + Vector 13 Occ=1.000000D+00 E=-1.575653D+00 - MO Center= 8.4D-17, -1.8D-16, 5.1D-17, r^2= 1.6D-01 + MO Center= 5.7D-17, -7.4D-17, 3.6D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.261187 1 As dyz 19 1.057675 1 As dxy - 23 0.276780 1 As dzz 21 -0.172056 1 As dyy - + 23 0.911982 1 As dzz 18 -0.553833 1 As dxx + 22 0.497349 1 As dyz 19 0.384342 1 As dxy + 21 -0.358149 1 As dyy 20 -0.168980 1 As dxz + Vector 14 Occ=1.000000D+00 E=-1.575653D+00 - MO Center= -2.7D-17, -9.1D-17, -8.4D-18, r^2= 1.6D-01 + MO Center= 2.1D-17, -8.8D-17, -1.3D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.345594 1 As dxy 22 -1.030503 1 As dyz - 23 -0.157458 1 As dzz - + 19 1.672260 1 As dxy 23 -0.203128 1 As dzz + Vector 15 Occ=1.000000D+00 E=-3.993235D-01 - MO Center= -2.6D-16, 7.1D-16, 3.3D-16, r^2= 1.3D+00 + MO Center= 7.8D-17, -3.6D-16, -3.3D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645476 1 As s 5 0.608625 1 As s 3 -0.469585 1 As s - + Vector 16 Occ=0.000000D+00 E=-5.107416D-02 - MO Center= 9.4D-16, -7.3D-16, 1.2D-15, r^2= 2.5D+00 + MO Center= 4.8D-16, 2.5D-15, 1.6D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.691160 1 As px 15 -0.434793 1 As px - 9 -0.287747 1 As px - + 12 0.680162 1 As px 15 -0.427875 1 As px + 9 -0.283169 1 As px + Vector 17 Occ=0.000000D+00 E=-5.107416D-02 - MO Center= -1.1D-15, -5.4D-16, 1.5D-15, r^2= 2.5D+00 + MO Center= 3.5D-15, 5.3D-16, -5.5D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.688907 1 As pz 17 -0.433376 1 As pz - 11 -0.286809 1 As pz - + 14 0.516770 1 As pz 13 0.443037 1 As py + 17 -0.325088 1 As pz 16 -0.278705 1 As py + 11 -0.215144 1 As pz 10 -0.184448 1 As py + 12 0.159304 1 As px + Vector 18 Occ=0.000000D+00 E=-5.107416D-02 - MO Center= 1.2D-15, 4.0D-16, 6.4D-16, r^2= 2.5D+00 + MO Center= -9.6D-16, -3.2D-15, -7.7D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.696757 1 As py 16 -0.438315 1 As py - 10 -0.290078 1 As py - + 13 0.534391 1 As py 14 -0.449917 1 As pz + 16 -0.336173 1 As py 17 0.283033 1 As pz + 10 -0.222480 1 As py 11 0.187312 1 As pz + Vector 19 Occ=0.000000D+00 E= 2.722465D-01 - MO Center= -3.4D-14, -2.7D-15, 6.8D-16, r^2= 5.1D+00 + MO Center= 1.6D-14, -2.0D-14, -2.4D-14, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.238915 1 As px 12 1.206050 1 As px - 9 -0.342689 1 As px - + 17 0.848268 1 As pz 14 0.825766 1 As pz + 16 0.719147 1 As py 13 0.700071 1 As py + 15 -0.555177 1 As px 12 -0.540450 1 As px + 11 -0.234635 1 As pz 10 -0.198919 1 As py + 9 0.153564 1 As px + Vector 20 Occ=0.000000D+00 E= 2.722465D-01 - MO Center= -4.8D-16, -1.0D-14, -6.7D-14, r^2= 5.1D+00 + MO Center= -1.9D-14, -2.1D-14, 5.0D-15, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.228139 1 As pz 14 1.195560 1 As pz - 11 -0.339709 1 As pz 16 0.191171 1 As py - 13 0.186099 1 As py - + 16 0.899467 1 As py 13 0.875607 1 As py + 15 0.829201 1 As px 12 0.807205 1 As px + 10 -0.248797 1 As py 9 -0.229361 1 As px + 17 -0.219855 1 As pz 14 -0.214023 1 As pz + Vector 21 Occ=0.000000D+00 E= 2.722465D-01 - MO Center= 7.3D-16, -8.4D-15, 1.2D-15, r^2= 5.1D+00 + MO Center= -2.1D-14, 1.3D-14, -2.5D-14, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.224316 1 As py 13 1.191838 1 As py - 10 -0.338651 1 As py 17 -0.189846 1 As pz - 14 -0.184810 1 As pz - + 17 0.881509 1 As pz 14 0.858125 1 As pz + 15 0.741051 1 As px 12 0.721393 1 As px + 16 -0.467694 1 As py 13 -0.455288 1 As py + 11 -0.243829 1 As pz 9 -0.204978 1 As px + Vector 22 Occ=0.000000D+00 E= 2.786453D-01 - MO Center= 3.4D-14, 2.0D-14, 6.5D-14, r^2= 4.1D+00 + MO Center= 2.4D-14, 2.7D-14, 4.4D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.134755 1 As s 4 -1.731018 1 As s 24 -0.604050 1 As dxx 27 -0.604050 1 As dyy 29 -0.604050 1 As dzz - + Vector 23 Occ=0.000000D+00 E= 5.802994D-01 - MO Center= 2.3D-16, 1.1D-15, -1.8D-15, r^2= 1.8D+00 + MO Center= -1.6D-15, -2.4D-15, 4.7D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.268908 1 As dxy 28 0.951824 1 As dyz - 26 0.545768 1 As dxz 27 0.324379 1 As dyy - 19 -0.300701 1 As dxy 22 -0.225560 1 As dyz - 29 -0.164744 1 As dzz 24 -0.159635 1 As dxx - + 25 1.176912 1 As dxy 29 -0.736350 1 As dzz + 24 0.516611 1 As dxx 19 -0.278900 1 As dxy + 27 0.219739 1 As dyy 23 0.174497 1 As dzz + 26 -0.172292 1 As dxz + Vector 24 Occ=0.000000D+00 E= 5.802994D-01 - MO Center= 3.1D-16, -5.1D-16, -5.5D-16, r^2= 1.8D+00 + MO Center= -8.2D-16, 2.7D-15, 1.6D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.436036 1 As dyz 25 -0.554236 1 As dxy - 26 -0.496685 1 As dxz 27 -0.402467 1 As dyy - 22 -0.340306 1 As dyz 29 0.284355 1 As dzz - + 28 1.114536 1 As dyz 25 0.996694 1 As dxy + 29 0.484693 1 As dzz 24 -0.455656 1 As dxx + 22 -0.264119 1 As dyz 19 -0.236193 1 As dxy + Vector 25 Occ=0.000000D+00 E= 5.802994D-01 - MO Center= -1.5D-15, 4.5D-16, 1.4D-16, r^2= 1.8D+00 + MO Center= 1.0D-15, 1.8D-16, -9.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.199323 1 As dxz 25 -1.039247 1 As dxy - 29 -0.358104 1 As dzz 28 0.345219 1 As dyz - 27 0.342872 1 As dyy 20 -0.284211 1 As dxz - 19 0.246277 1 As dxy - + 28 1.367483 1 As dyz 25 -0.840253 1 As dxy + 29 -0.408674 1 As dzz 22 -0.324061 1 As dyz + 24 0.316930 1 As dxx 19 0.199120 1 As dxy + Vector 26 Occ=0.000000D+00 E= 5.802994D-01 - MO Center= -2.0D-16, -9.7D-17, -2.1D-16, r^2= 1.8D+00 + MO Center= 7.7D-16, 1.9D-16, 5.8D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.896284 1 As dzz 26 0.786114 1 As dxz - 24 -0.588000 1 As dxx 27 -0.308285 1 As dyy - 23 -0.212398 1 As dzz 20 -0.186290 1 As dxz - 28 -0.152055 1 As dyz - + 27 0.936564 1 As dyy 24 -0.660837 1 As dxx + 26 -0.545817 1 As dxz 29 -0.275727 1 As dzz + 21 -0.221943 1 As dyy 25 -0.193615 1 As dxy + 18 0.156603 1 As dxx + Vector 27 Occ=0.000000D+00 E= 5.802994D-01 - MO Center= 6.7D-16, 1.0D-16, -2.2D-16, r^2= 1.8D+00 + MO Center= -1.7D-15, -1.6D-16, -1.4D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.811053 1 As dxx 27 -0.750609 1 As dyy - 26 0.727145 1 As dxz 25 0.363284 1 As dxy - 18 -0.192200 1 As dxx 21 0.177877 1 As dyy - 20 -0.172316 1 As dxz - + 26 1.671202 1 As dxz 20 -0.396035 1 As dxz + 27 0.329423 1 As dyy 24 -0.177641 1 As dxx + 29 -0.151783 1 As dzz + Vector 28 Occ=0.000000D+00 E= 1.340884D+00 - MO Center= 1.8D-16, 1.6D-16, 2.1D-16, r^2= 2.5D+00 + MO Center= 7.8D-17, -5.1D-17, 1.7D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.393430 1 As s 24 -1.815779 1 As dxx 27 -1.815779 1 As dyy 29 -1.815779 1 As dzz 4 0.761122 1 As s 3 -0.600553 1 As s 2 0.177523 1 As s - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 8 9 10 - overlap 1.000 1.000 0.853 0.621 0.712 1.000 0.984 0.943 0.944 0.957 + beta 1 2 5 3 4 6 9 7 7 10 + overlap 1.000 1.000 0.848 0.893 0.820 1.000 0.729 0.761 0.646 0.995 alpha 11 12 13 14 15 16 17 18 19 20 - beta 13 11 12 14 15 17 16 18 22 19 - overlap 0.842 0.783 0.782 0.819 0.999 0.711 0.669 0.933 0.999 0.994 + beta 12 11 13 14 15 17 18 16 22 20 + overlap 0.912 0.677 0.660 0.910 0.999 0.643 0.793 0.735 0.999 0.785 alpha 21 22 23 24 25 26 27 28 29 - beta 20 21 25 24 23 27 26 28 29 - overlap 0.985 0.985 0.619 0.785 0.596 0.858 0.939 0.998 1.000 + beta 21 21 25 26 23 25 27 28 29 + overlap 0.784 0.596 0.589 0.927 0.817 0.687 0.919 0.998 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7523 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.86E-4 2.87E-4 2.88E-4 4.80E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.62E-2 6.80E-2 6.78E-2 6.78E-2 6.79E-2 6.79E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.65 0.66 0.66 0.67 0.67 0.67 0.11 0.0 0.0 0.0 +dft:xcrho 54 63 72 0.25 0.26 0.26 0.25 0.26 0.26 3.65E-3 0.0 0.0 0.0 +dft:tabcd 54 63 72 0.15 0.16 0.17 0.16 0.16 0.17 2.35E-3 0.0 0.0 0.0 +dft:ebf 54 63 72 4.60E-2 4.65E-2 4.80E-2 4.50E-2 4.60E-2 4.71E-2 6.54E-4 0.0 0.0 0.0 +dft:excf 54 63 72 1.10E-2 1.37E-2 1.60E-2 1.23E-2 1.33E-2 1.49E-2 2.07E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 1.78E-3 1.79E-3 1.79E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.53E-5 4.75E-5 5.13E-5 8.54E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.25E-3 4.00E-3 4.79E-3 4.79E-3 4.80E-3 7.99E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.65 0.66 0.66 0.67 0.67 0.67 0.11 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 3.00E-3 4.00E-3 3.68E-3 3.77E-3 3.80E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 1.05E-2 1.30E-2 1.28E-2 1.28E-2 1.28E-2 1.28E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.74 0.74 0.75 0.76 0.76 0.76 0.76 0.0 0.0 0.0 +dft:total 1 1 1 0.76 0.76 0.76 0.78 0.78 0.78 0.78 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s - Task times cpu: 7.6s wall: 7.6s - - + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 T F F F F 1.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -19358,12 +23792,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN I Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -19375,7 +23809,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19390,7 +23824,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19399,18 +23833,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN1 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -19419,221 +23847,234 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 26.2 + Time prior to 1st pass: 26.2 - Time after variat. SCF: 227.6 - Time prior to 1st pass: 227.6 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2236.6034540841 -2.24D+03 1.30D-02 2.37D-02 228.8 + d= 0,ls=0.0,diis 1 -2236.6034538688 -2.24D+03 1.30D-02 2.37D-02 26.3 3.07D-03 6.04D-03 - d= 0,ls=0.0,diis 2 -2236.6234684908 -2.00D-02 2.52D-03 2.07D-03 229.9 + d= 0,ls=0.0,diis 2 -2236.6234684120 -2.00D-02 2.52D-03 2.07D-03 26.3 1.53D-03 8.79D-04 - d= 0,ls=0.0,diis 3 -2236.6246466143 -1.18D-03 1.37D-03 1.50D-04 231.0 + d= 0,ls=0.0,diis 3 -2236.6246466226 -1.18D-03 1.37D-03 1.50D-04 26.4 1.01D-03 8.23D-05 - d= 0,ls=0.0,diis 4 -2236.6248404275 -1.94D-04 1.90D-04 1.88D-06 232.1 + d= 0,ls=0.0,diis 4 -2236.6248404268 -1.94D-04 1.90D-04 1.88D-06 26.4 3.06D-04 6.42D-06 - d= 0,ls=0.0,diis 5 -2236.6248470843 -6.66D-06 2.36D-05 6.68D-08 233.2 + d= 0,ls=0.0,diis 5 -2236.6248470838 -6.66D-06 2.36D-05 6.68D-08 26.5 4.50D-05 1.28D-07 - d= 0,ls=0.0,diis 6 -2236.6248472077 -1.23D-07 2.28D-06 1.01D-09 234.3 + d= 0,ls=0.0,diis 6 -2236.6248472072 -1.23D-07 2.28D-06 1.01D-09 26.5 5.60D-07 5.14D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2236.624847207716 - One electron energy = -3112.719209213450 - Coulomb energy = 960.314552109476 - Exchange-Corr. energy = -84.220190103742 + Total DFT energy = -2236.624847207189 + One electron energy = -3112.719209178765 + Coulomb energy = 960.314552074083 + Exchange-Corr. energy = -84.220190102507 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 33.000000008975 - - Total iterative time = 6.7s + Numeric. integr. density = 33.000000008966 + Total iterative time = 0.3s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 5 Occ=1.000000D+00 E=-5.036327D+01 - MO Center= 1.8D-17, 4.5D-17, -6.0D-18, r^2= 1.1D-02 + MO Center= 3.9D-18, 1.6D-17, 7.4D-18, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.795156 1 As py 6 0.593259 1 As px - + 6 0.968948 1 As px 7 -0.204347 1 As py + Vector 6 Occ=1.000000D+00 E=-8.165791D+00 - MO Center= -6.7D-17, -6.4D-17, -2.6D-17, r^2= 1.2D-01 + MO Center= -4.4D-17, -5.6D-17, -9.4D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.164090 1 As s 2 -0.485523 1 As s - + Vector 7 Occ=1.000000D+00 E=-6.019735D+00 - MO Center= -2.0D-17, 4.9D-17, -8.2D-17, r^2= 1.3D-01 + MO Center= 5.4D-17, -1.0D-16, -3.7D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.033121 1 As pz 8 0.413362 1 As pz - 9 0.307155 1 As px - + 10 1.002651 1 As py 7 0.401171 1 As py + 11 -0.393384 1 As pz 8 -0.157397 1 As pz + Vector 8 Occ=1.000000D+00 E=-6.019735D+00 - MO Center= 3.2D-16, 2.5D-16, 3.8D-16, r^2= 1.3D-01 + MO Center= 1.0D-16, -6.3D-17, -1.3D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.038550 1 As px 6 0.415534 1 As px - 11 -0.313590 1 As pz - + 11 0.773118 1 As pz 9 0.734181 1 As px + 8 0.309332 1 As pz 6 0.293753 1 As px + 10 0.204142 1 As py + Vector 9 Occ=1.000000D+00 E=-6.019735D+00 - MO Center= -1.0D-16, 7.0D-17, -2.5D-17, r^2= 1.3D-01 + MO Center= 1.4D-16, -1.5D-16, 7.3D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.077126 1 As py 7 0.430969 1 As py - + 9 0.788059 1 As px 11 -0.652645 1 As pz + 10 -0.362526 1 As py 6 0.315310 1 As px + 8 -0.261130 1 As pz + Vector 10 Occ=1.000000D+00 E=-2.219830D+00 - MO Center= 9.5D-17, -7.0D-17, -1.9D-16, r^2= 1.6D-01 + MO Center= -1.5D-16, -3.6D-19, -2.1D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.637452 1 As dxz 19 0.372766 1 As dxy - 22 -0.371079 1 As dyz - + 18 0.934916 1 As dxx 21 -0.697175 1 As dyy + 22 0.342177 1 As dyz 23 -0.237741 1 As dzz + Vector 11 Occ=1.000000D+00 E=-2.219830D+00 - MO Center= -2.0D-16, -1.1D-16, 7.8D-17, r^2= 1.6D-01 + MO Center= -1.1D-17, 2.4D-17, -6.1D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.592462 1 As dxy 20 -0.465066 1 As dxz - 22 -0.448926 1 As dyz - + 22 1.176844 1 As dyz 23 0.721115 1 As dzz + 21 -0.392306 1 As dyy 18 -0.328809 1 As dxx + Vector 12 Occ=1.000000D+00 E=-2.219830D+00 - MO Center= -1.1D-17, 8.8D-17, -6.7D-17, r^2= 1.6D-01 + MO Center= -4.4D-17, 2.2D-16, 1.1D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.615623 1 As dyz 19 0.530759 1 As dxy - 20 0.247312 1 As dxz - + 19 1.427714 1 As dxy 22 -0.639200 1 As dyz + 21 -0.358624 1 As dyy 23 0.357060 1 As dzz + Vector 13 Occ=1.000000D+00 E=-2.219830D+00 - MO Center= -1.1D-16, -7.5D-17, 7.5D-18, r^2= 1.6D-01 + MO Center= 3.5D-17, 2.1D-16, -8.6D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.915197 1 As dyy 18 -0.789491 1 As dxx - + 22 1.022998 1 As dyz 19 0.955983 1 As dxy + 23 -0.529419 1 As dzz 21 0.463388 1 As dyy + Vector 14 Occ=1.000000D+00 E=-2.219830D+00 - MO Center= -8.2D-17, -9.6D-21, -2.2D-17, r^2= 1.6D-01 + MO Center= 6.3D-16, 1.0D-17, -1.3D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.983680 1 As dzz 18 -0.602078 1 As dxx - 21 -0.381601 1 As dyy - + 20 1.716278 1 As dxz + Vector 15 Occ=1.000000D+00 E=-8.556343D-01 - MO Center= 8.5D-16, -5.0D-16, 3.4D-16, r^2= 1.3D+00 + MO Center= -7.3D-16, -1.8D-16, 2.8D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.612686 1 As s 5 0.426067 1 As s 3 -0.399915 1 As s - + Vector 16 Occ=1.000000D+00 E=-4.004649D-01 - MO Center= 1.7D-15, -1.9D-16, -7.3D-16, r^2= 2.0D+00 + MO Center= -4.7D-16, 4.8D-16, -1.6D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.642744 1 As pz 13 0.517260 1 As py - 11 -0.249390 1 As pz 17 -0.210447 1 As pz - 10 -0.200701 1 As py 12 0.194991 1 As px - 16 -0.169361 1 As py - + 13 0.782934 1 As py 10 -0.303785 1 As py + 12 -0.297657 1 As px 16 -0.256348 1 As py + Vector 17 Occ=1.000000D+00 E=-4.004649D-01 - MO Center= -2.9D-15, -1.7D-15, 5.7D-16, r^2= 2.0D+00 + MO Center= -2.1D-16, -1.2D-15, -1.3D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.805914 1 As px 9 -0.312701 1 As px - 15 -0.263872 1 As px 14 -0.262146 1 As pz - + 14 0.831904 1 As pz 11 -0.322786 1 As pz + 17 -0.272382 1 As pz 13 0.156542 1 As py + Vector 18 Occ=1.000000D+00 E=-4.004649D-01 - MO Center= -1.3D-16, 6.1D-16, -3.9D-16, r^2= 2.0D+00 + MO Center= 1.2D-15, 5.1D-17, 1.5D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.671312 1 As py 14 -0.486681 1 As pz - 10 -0.260475 1 As py 16 -0.219801 1 As py - 11 0.188836 1 As pz 12 -0.176580 1 As px - 17 0.159349 1 As pz - + 12 0.792446 1 As px 9 -0.307476 1 As px + 13 0.284970 1 As py 15 -0.259462 1 As px + Vector 19 Occ=0.000000D+00 E= 2.719610D-01 - MO Center= -2.6D-15, -3.2D-14, 7.8D-15, r^2= 5.6D+00 + MO Center= -5.9D-14, 7.5D-14, -1.3D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.249643 1 As py 13 1.077033 1 As py - 17 -0.302329 1 As pz 10 -0.291917 1 As py - 14 -0.260569 1 As pz - + 16 1.005723 1 As py 13 0.866806 1 As py + 15 -0.787753 1 As px 12 -0.678943 1 As px + 10 -0.234938 1 As py 9 0.184020 1 As px + 17 -0.171047 1 As pz + Vector 20 Occ=0.000000D+00 E= 2.719610D-01 - MO Center= 2.7D-14, 6.9D-14, 2.9D-13, r^2= 5.6D+00 + MO Center= -7.2D-14, -6.7D-14, -6.4D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.249626 1 As pz 14 1.077019 1 As pz - 16 0.293913 1 As py 11 -0.291913 1 As pz - 13 0.253316 1 As py - + 15 0.791667 1 As px 16 0.738957 1 As py + 17 0.698926 1 As pz 12 0.682316 1 As px + 13 0.636887 1 As py 14 0.602385 1 As pz + 9 -0.184934 1 As px 10 -0.172621 1 As py + 11 -0.163270 1 As pz + Vector 21 Occ=0.000000D+00 E= 2.719610D-01 - MO Center= 4.4D-13, -4.0D-14, -3.1D-14, r^2= 5.6D+00 + MO Center= -1.4D-13, -7.2D-14, 2.4D-13, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.280495 1 As px 12 1.103624 1 As px - 9 -0.299125 1 As px - + 17 1.069363 1 As pz 14 0.921655 1 As pz + 15 -0.643429 1 As px 12 -0.554554 1 As px + 16 -0.322108 1 As py 13 -0.277616 1 As py + 11 -0.249804 1 As pz 9 0.150305 1 As px + Vector 22 Occ=0.000000D+00 E= 2.733231D-01 - MO Center= -4.7D-13, 3.2D-15, -2.7D-13, r^2= 4.2D+00 + MO Center= 2.8D-13, 6.5D-14, -1.6D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.209811 1 As s 4 -1.722982 1 As s 24 -0.642659 1 As dxx 27 -0.642659 1 As dyy 29 -0.642659 1 As dzz - + Vector 23 Occ=0.000000D+00 E= 5.002110D-01 - MO Center= -3.3D-16, 2.3D-16, 4.7D-16, r^2= 1.8D+00 + MO Center= 3.1D-16, -9.9D-18, 1.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.377004 1 As dyz 26 -0.994922 1 As dxz - 25 0.353674 1 As dxy 22 -0.323635 1 As dyz - 20 0.233835 1 As dxz 24 0.172724 1 As dxx - 27 -0.172146 1 As dyy - + 24 0.867203 1 As dxx 29 -0.849988 1 As dzz + 28 -0.305172 1 As dyz 25 -0.272244 1 As dxy + 18 -0.203817 1 As dxx 23 0.199771 1 As dzz + Vector 24 Occ=0.000000D+00 E= 5.002110D-01 - MO Center= 1.2D-15, 4.1D-17, 1.3D-15, r^2= 1.8D+00 + MO Center= 3.8D-16, -1.2D-15, -7.5D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.996183 1 As dxx 27 -0.595858 1 As dyy - 29 -0.400324 1 As dzz 26 0.264354 1 As dxz - 18 -0.234131 1 As dxx 28 -0.179412 1 As dyz - + 26 1.316604 1 As dxz 25 1.075870 1 As dxy + 20 -0.309439 1 As dxz 19 -0.252860 1 As dxy + 24 0.244958 1 As dxx 27 -0.206383 1 As dyy + 28 0.175831 1 As dyz + Vector 25 Occ=0.000000D+00 E= 5.002110D-01 - MO Center= 1.8D-16, 1.8D-16, 5.0D-16, r^2= 1.8D+00 + MO Center= -8.2D-16, -2.6D-16, 3.5D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.925432 1 As dzz 27 -0.787741 1 As dyy - 26 0.359281 1 As dxz 23 -0.217503 1 As dzz - 21 0.185141 1 As dyy - + 25 1.026735 1 As dxy 28 -0.762897 1 As dyz + 27 0.660340 1 As dyy 26 -0.430528 1 As dxz + 29 -0.339324 1 As dzz 24 -0.321015 1 As dxx + 19 -0.241312 1 As dxy 22 0.179302 1 As dyz + 21 -0.155199 1 As dyy + Vector 26 Occ=0.000000D+00 E= 5.002110D-01 - MO Center= 1.2D-15, 1.1D-15, -2.3D-15, r^2= 1.8D+00 + MO Center= -1.5D-16, 2.5D-15, 1.7D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.285321 1 As dxz 28 1.091541 1 As dyz - 25 -0.409971 1 As dxy 20 -0.302087 1 As dxz - 22 -0.256543 1 As dyz 27 0.189044 1 As dyy - + 28 1.170060 1 As dyz 27 0.698926 1 As dyy + 29 -0.451622 1 As dzz 26 0.389475 1 As dxz + 25 -0.319471 1 As dxy 22 -0.274997 1 As dyz + 24 -0.247304 1 As dxx 21 -0.164267 1 As dyy + Vector 27 Occ=0.000000D+00 E= 5.002110D-01 - MO Center= -3.5D-16, 2.8D-16, 1.7D-16, r^2= 1.8D+00 + MO Center= -2.3D-16, -5.3D-16, 8.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.680507 1 As dxy 26 0.537721 1 As dxz - 19 -0.394967 1 As dxy - + 26 1.022932 1 As dxz 28 -1.027099 1 As dyz + 25 -0.861495 1 As dxy 27 0.275513 1 As dyy + 24 -0.259014 1 As dxx 20 -0.240418 1 As dxz + 22 0.241397 1 As dyz 19 0.202476 1 As dxy + Vector 28 Occ=0.000000D+00 E= 1.385632D+00 - MO Center= 2.4D-17, -2.1D-17, 5.1D-17, r^2= 2.5D+00 + MO Center= -8.3D-17, 5.7D-17, -3.7D-18, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.352832 1 As s 24 -1.807292 1 As dxx @@ -19641,184 +24082,186 @@ set dft:direct F 4 0.850497 1 As s 3 -0.583630 1 As s 2 0.187871 1 As s 18 -0.164592 1 As dxx 21 -0.164592 1 As dyy 23 -0.164592 1 As dzz - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 5 Occ=1.000000D+00 E=-5.035321D+01 - MO Center= -2.4D-17, 1.7D-18, -1.5D-17, r^2= 1.1D-02 + MO Center= 1.3D-17, -1.0D-17, 3.6D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.670374 1 As py 6 0.655203 1 As px - 8 0.326889 1 As pz - + 8 0.894949 1 As pz 6 0.320760 1 As px + 7 -0.285878 1 As py + Vector 6 Occ=1.000000D+00 E=-8.149273D+00 - MO Center= -6.1D-17, 3.5D-17, -1.6D-16, r^2= 1.2D-01 + MO Center= -1.3D-16, 1.3D-16, -6.5D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.161886 1 As s 2 -0.485728 1 As s - + Vector 7 Occ=1.000000D+00 E=-5.997346D+00 - MO Center= 6.4D-16, 2.4D-16, -1.9D-17, r^2= 1.3D-01 + MO Center= 2.7D-17, -2.1D-16, -1.7D-18, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.079053 1 As px 6 0.431824 1 As px - + 11 0.924046 1 As pz 10 -0.567976 1 As py + 8 0.369792 1 As pz 7 -0.227297 1 As py + Vector 8 Occ=1.000000D+00 E=-5.997346D+00 - MO Center= 3.9D-17, -8.6D-18, 8.2D-16, r^2= 1.3D-01 + MO Center= 3.0D-16, 1.1D-17, -1.4D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.082477 1 As pz 8 0.433194 1 As pz - + 9 1.039216 1 As px 6 0.415882 1 As px + 10 0.244192 1 As py 11 0.196335 1 As pz + Vector 9 Occ=1.000000D+00 E=-5.997346D+00 - MO Center= -2.8D-16, -3.7D-16, -1.4D-16, r^2= 1.3D-01 + MO Center= -3.3D-17, -1.7D-16, -8.3D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.081533 1 As py 7 0.432817 1 As py - + 10 0.892144 1 As py 11 0.534546 1 As pz + 7 0.357025 1 As py 9 -0.310623 1 As px + 8 0.213919 1 As pz + Vector 10 Occ=1.000000D+00 E=-2.207789D+00 - MO Center= 9.9D-17, -7.1D-17, -2.5D-18, r^2= 1.6D-01 + MO Center= -1.1D-16, -6.3D-17, 1.6D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.142195 1 As dxy 20 -0.976998 1 As dxz - 22 -0.842449 1 As dyz - + 22 0.910663 1 As dyz 21 0.843895 1 As dyy + 23 -0.460804 1 As dzz 18 -0.383091 1 As dxx + Vector 11 Occ=1.000000D+00 E=-2.207789D+00 - MO Center= -2.7D-17, 3.5D-17, -7.9D-18, r^2= 1.6D-01 + MO Center= -3.0D-17, 9.9D-18, -4.4D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.319862 1 As dxz 22 -1.049990 1 As dyz - 19 0.353970 1 As dxy - + 22 1.462261 1 As dyz 21 -0.524794 1 As dyy + 23 0.276479 1 As dzz 18 0.248315 1 As dxx + Vector 12 Occ=1.000000D+00 E=-2.207789D+00 - MO Center= 1.2D-16, 6.2D-17, 1.1D-16, r^2= 1.6D-01 + MO Center= 9.1D-17, -1.9D-17, 3.1D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.203162 1 As dxy 22 1.055194 1 As dyz - 20 0.500028 1 As dxz 21 0.231373 1 As dyy - + 18 0.850313 1 As dxx 23 -0.796245 1 As dzz + 20 0.391905 1 As dxz 19 -0.315097 1 As dxy + Vector 13 Occ=1.000000D+00 E=-2.207789D+00 - MO Center= -2.4D-16, 8.9D-17, -1.9D-16, r^2= 1.6D-01 + MO Center= 9.2D-17, -2.8D-17, -3.6D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.974526 1 As dxx 23 -0.637900 1 As dzz - 21 -0.336626 1 As dyy - + 20 1.311995 1 As dxz 19 1.112996 1 As dxy + Vector 14 Occ=1.000000D+00 E=-2.207789D+00 - MO Center= 2.5D-17, 1.4D-17, -1.4D-17, r^2= 1.6D-01 + MO Center= 1.2D-16, 1.9D-17, 8.9D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.907209 1 As dyy 23 -0.756893 1 As dzz - 19 -0.294423 1 As dxy 22 -0.180167 1 As dyz - 18 -0.150315 1 As dxx - + 19 1.275604 1 As dxy 20 -1.047336 1 As dxz + 23 -0.257208 1 As dzz 18 0.237899 1 As dxx + Vector 15 Occ=1.000000D+00 E=-6.252260D-01 - MO Center= 1.3D-15, 1.5D-15, -5.6D-16, r^2= 1.3D+00 + MO Center= 3.9D-16, 3.2D-16, 6.7D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.592844 1 As s 5 0.497603 1 As s 3 -0.413725 1 As s - + Vector 16 Occ=0.000000D+00 E=-2.190207D-02 - MO Center= -1.2D-17, 4.4D-16, 2.0D-15, r^2= 3.2D+00 + MO Center= -5.6D-16, -4.2D-16, -6.0D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.579075 1 As pz 14 -0.467669 1 As pz - 15 -0.233402 1 As px 11 0.214810 1 As pz - 12 0.188498 1 As px - + 16 0.452273 1 As py 17 0.430223 1 As pz + 13 -0.365262 1 As py 14 -0.347454 1 As pz + 10 0.167772 1 As py 11 0.159592 1 As pz + Vector 17 Occ=0.000000D+00 E=-2.190207D-02 - MO Center= 5.7D-16, -1.8D-15, 3.8D-16, r^2= 3.2D+00 + MO Center= -2.0D-16, 1.3D-16, -3.0D-17, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.624038 1 As py 13 -0.503982 1 As py - 10 0.231489 1 As py - + 16 0.384254 1 As py 17 -0.375767 1 As pz + 15 -0.319733 1 As px 13 -0.310329 1 As py + 14 0.303474 1 As pz 12 0.258220 1 As px + Vector 18 Occ=0.000000D+00 E=-2.190207D-02 - MO Center= 1.1D-15, 1.6D-16, 2.8D-16, r^2= 3.2D+00 + MO Center= -1.0D-15, -2.9D-16, 3.1D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.579321 1 As px 12 -0.467868 1 As px - 17 0.234705 1 As pz 9 0.214901 1 As px - 14 -0.189551 1 As pz - + 15 0.536110 1 As px 12 -0.432970 1 As px + 17 -0.254535 1 As pz 14 0.205566 1 As pz + 9 0.198871 1 As px 16 0.197177 1 As py + 13 -0.159243 1 As py + Vector 19 Occ=0.000000D+00 E= 2.834952D-01 - MO Center= 1.5D-14, 4.6D-15, 8.1D-15, r^2= 4.2D+00 + MO Center= -4.5D-15, -7.9D-16, 2.8D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.280459 1 As s 4 -1.711272 1 As s 24 -0.684777 1 As dxx 27 -0.684777 1 As dyy 29 -0.684777 1 As dzz - + Vector 20 Occ=0.000000D+00 E= 3.211019D-01 - MO Center= 1.0D-15, 1.2D-15, -5.5D-15, r^2= 4.4D+00 + MO Center= 2.6D-15, -2.0D-15, -6.0D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.257931 1 As pz 17 1.120613 1 As pz - 11 -0.368010 1 As pz 13 -0.303429 1 As py - 16 -0.270306 1 As py 12 -0.152360 1 As px - + 12 0.996617 1 As px 15 0.887825 1 As px + 13 -0.818402 1 As py 16 -0.729063 1 As py + 9 -0.291562 1 As px 10 0.239425 1 As py + 14 -0.186138 1 As pz 17 -0.165819 1 As pz + Vector 21 Occ=0.000000D+00 E= 3.211019D-01 - MO Center= 3.8D-16, -5.2D-15, -1.3D-15, r^2= 4.4D+00 + MO Center= 1.7D-15, 1.9D-15, 8.0D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.266608 1 As py 16 1.128343 1 As py - 10 -0.370548 1 As py 14 0.296632 1 As pz - 17 0.264251 1 As pz - + 13 0.903831 1 As py 12 0.825567 1 As px + 16 0.805167 1 As py 15 0.735446 1 As px + 14 0.446323 1 As pz 17 0.397601 1 As pz + 10 -0.264417 1 As py 9 -0.241521 1 As px + Vector 22 Occ=0.000000D+00 E= 3.211019D-01 - MO Center= -1.6D-14, -4.3D-16, -2.2D-15, r^2= 4.4D+00 + MO Center= 4.1D-16, 1.3D-15, -3.4D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.291926 1 As px 15 1.150897 1 As px - 9 -0.377955 1 As px 14 0.165203 1 As pz - + 14 1.209886 1 As pz 17 1.077812 1 As pz + 13 -0.459329 1 As py 16 -0.409188 1 As py + 11 -0.353954 1 As pz 12 -0.151222 1 As px + Vector 23 Occ=0.000000D+00 E= 5.935896D-01 - MO Center= -1.1D-15, 2.9D-16, -1.2D-16, r^2= 1.8D+00 + MO Center= 9.1D-16, -1.1D-17, 3.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.896942 1 As dxx 27 -0.859434 1 As dyy - 18 -0.202725 1 As dxx 21 0.194248 1 As dyy - 26 0.182857 1 As dxz - + 25 1.612186 1 As dxy 28 0.624511 1 As dyz + 26 0.367521 1 As dxz 19 -0.364383 1 As dxy + Vector 24 Occ=0.000000D+00 E= 5.935896D-01 - MO Center= -1.8D-16, 4.3D-16, -4.9D-16, r^2= 1.8D+00 + MO Center= 9.9D-17, 1.8D-16, -4.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.906710 1 As dzz 26 -0.684664 1 As dxz - 27 -0.527647 1 As dyy 25 0.397492 1 As dxy - 24 -0.379064 1 As dxx 23 -0.204933 1 As dzz - 20 0.154747 1 As dxz - + 29 0.979207 1 As dzz 27 -0.735759 1 As dyy + 24 -0.243448 1 As dxx 23 -0.221318 1 As dzz + 21 0.166295 1 As dyy + Vector 25 Occ=0.000000D+00 E= 5.935896D-01 - MO Center= -7.3D-16, 1.1D-16, -2.9D-16, r^2= 1.8D+00 + MO Center= 3.5D-18, -5.5D-17, -2.6D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.542095 1 As dxz 25 0.667395 1 As dxy - 20 -0.348541 1 As dxz 29 0.286068 1 As dzz - 28 -0.224737 1 As dyz 24 -0.197800 1 As dxx - 19 -0.150843 1 As dxy - + 28 1.612817 1 As dyz 25 -0.680916 1 As dxy + 22 -0.364526 1 As dyz 26 0.237527 1 As dxz + 19 0.153899 1 As dxy + Vector 26 Occ=0.000000D+00 E= 5.935896D-01 - MO Center= -5.7D-16, -6.0D-16, -6.1D-16, r^2= 1.8D+00 + MO Center= -1.2D-16, -6.7D-16, 3.6D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.342950 1 As dyz 25 1.105239 1 As dxy - 22 -0.303531 1 As dyz 19 -0.249804 1 As dxy - 26 -0.200194 1 As dxz - + 24 0.987638 1 As dxx 27 -0.705533 1 As dyy + 29 -0.282105 1 As dzz 18 -0.223224 1 As dxx + 21 0.159463 1 As dyy + Vector 27 Occ=0.000000D+00 E= 5.935896D-01 - MO Center= -3.4D-16, -4.3D-16, -9.5D-18, r^2= 1.8D+00 + MO Center= 8.8D-17, -6.6D-17, 1.8D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.141351 1 As dxy 28 -1.120739 1 As dyz - 26 -0.459505 1 As dxz 29 -0.341111 1 As dzz - 19 -0.257966 1 As dxy 22 0.253307 1 As dyz - 24 0.226522 1 As dxx - + 26 1.708863 1 As dxz 20 -0.386234 1 As dxz + 28 -0.353349 1 As dyz 25 -0.255782 1 As dxy + Vector 28 Occ=0.000000D+00 E= 1.401057D+00 - MO Center= -2.8D-17, -4.7D-18, -1.0D-16, r^2= 2.4D+00 + MO Center= 3.1D-17, 5.7D-17, 1.3D-17, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.275526 1 As s 24 -1.793709 1 As dxx @@ -19826,46 +24269,150 @@ set dft:direct F 4 0.889306 1 As s 3 -0.567762 1 As s 2 0.191150 1 As s 18 -0.169164 1 As dxx 21 -0.169164 1 As dyy 23 -0.169164 1 As dzz - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 8 7 9 11 - overlap 1.000 1.000 0.704 0.752 0.948 1.000 0.971 0.968 0.986 0.905 + beta 1 2 5 3 4 6 7 8 9 12 + overlap 1.000 1.000 0.767 0.862 0.898 1.000 0.797 0.819 0.778 0.690 alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 14 13 15 16 18 17 21 20 - overlap 0.895 0.821 0.701 0.734 1.000 0.625 0.734 0.772 0.850 0.838 + beta 11 14 10 13 15 17 16 18 20 21 + overlap 0.798 0.568 0.723 0.760 1.000 0.807 0.780 0.916 0.902 0.934 alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 26 23 24 27 25 28 29 - overlap 0.935 1.000 0.779 0.921 0.754 0.689 0.607 1.000 1.000 + beta 22 19 26 23 25 25 27 28 29 + overlap 0.880 1.000 0.714 0.746 0.682 0.670 0.762 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7507 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.93E-4 2.94E-4 2.96E-4 4.94E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.50E-2 6.67E-2 6.80E-2 6.76E-2 6.76E-2 6.76E-2 6.76E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.26 0.26 0.26 0.26 0.26 0.26 4.39E-2 0.0 0.0 0.0 +dft:xcrho 54 63 78 3.70E-2 3.97E-2 4.70E-2 3.71E-2 3.90E-2 4.13E-2 5.29E-4 0.0 0.0 0.0 +dft:tabcd 54 63 78 2.90E-2 3.00E-2 3.20E-2 2.84E-2 2.94E-2 3.10E-2 3.98E-4 0.0 0.0 0.0 +dft:ebf 54 63 78 1.00E-2 1.22E-2 1.40E-2 1.39E-2 1.45E-2 1.51E-2 1.94E-4 0.0 0.0 0.0 +dft:excf 54 63 78 1.00E-2 1.15E-2 1.30E-2 1.09E-2 1.16E-2 1.22E-2 1.56E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.50E-3 3.00E-3 1.77E-3 1.77E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.70E-5 4.91E-5 8.19E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 4.82E-3 4.83E-3 4.83E-3 8.05E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.26 0.26 0.26 0.26 0.26 0.26 4.40E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.00E-3 3.00E-3 3.73E-3 3.84E-3 3.91E-3 4.29E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 1.05E-2 1.30E-2 1.28E-2 1.29E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.35 0.35 0.35 0.36 0.36 0.36 0.36 0.0 0.0 0.0 +dft:total 1 1 1 0.36 0.36 0.37 0.37 0.37 0.37 0.37 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s - Task times cpu: 7.3s wall: 7.3s - - + Task times cpu: 0.4s wall: 0.4s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 1.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -19883,12 +24430,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN I RPA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -19900,7 +24447,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19915,7 +24462,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -19924,18 +24471,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN1RPA Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -19944,227 +24485,233 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 26.6 + Time prior to 1st pass: 26.6 - Time after variat. SCF: 234.9 - Time prior to 1st pass: 234.9 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2237.2945736313 -2.24D+03 1.33D-02 2.49D-02 236.1 + d= 0,ls=0.0,diis 1 -2237.2945728655 -2.24D+03 1.33D-02 2.49D-02 26.6 3.22D-03 6.46D-03 - d= 0,ls=0.0,diis 2 -2237.3156048034 -2.10D-02 2.60D-03 2.18D-03 237.2 + d= 0,ls=0.0,diis 2 -2237.3156045190 -2.10D-02 2.60D-03 2.18D-03 26.7 1.53D-03 9.09D-04 - d= 0,ls=0.0,diis 3 -2237.3168376074 -1.23D-03 1.41D-03 1.59D-04 238.3 + d= 0,ls=0.0,diis 3 -2237.3168376379 -1.23D-03 1.41D-03 1.59D-04 26.7 1.02D-03 8.46D-05 - d= 0,ls=0.0,diis 4 -2237.3170410216 -2.03D-04 1.98D-04 2.02D-06 239.4 + d= 0,ls=0.0,diis 4 -2237.3170410203 -2.03D-04 1.98D-04 2.02D-06 26.8 3.14D-04 6.77D-06 - d= 0,ls=0.0,diis 5 -2237.3170480879 -7.07D-06 2.43D-05 7.04D-08 240.5 + d= 0,ls=0.0,diis 5 -2237.3170480872 -7.07D-06 2.43D-05 7.04D-08 26.8 4.67D-05 1.38D-07 - d= 0,ls=0.0,diis 6 -2237.3170482197 -1.32D-07 2.32D-06 1.05D-09 241.6 + d= 0,ls=0.0,diis 6 -2237.3170482190 -1.32D-07 2.32D-06 1.05D-09 26.9 5.66D-07 5.22D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2237.317048219737 - One electron energy = -3112.821913378017 - Coulomb energy = 960.421686849064 - Exchange-Corr. energy = -84.916821690785 + Total DFT energy = -2237.317048219037 + One electron energy = -3112.821913264543 + Coulomb energy = 960.421686731509 + Exchange-Corr. energy = -84.916821686002 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 33.000000008756 - - Total iterative time = 6.7s + Numeric. integr. density = 33.000000008747 + Total iterative time = 0.3s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 5 Occ=1.000000D+00 E=-5.038202D+01 - MO Center= -3.3D-17, -1.8D-17, -1.0D-17, r^2= 1.1D-02 + MO Center= 1.7D-17, 1.6D-17, -1.4D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.658102 1 As px 7 0.599108 1 As py - 8 0.439989 1 As pz - + 6 0.841936 1 As px 8 -0.502063 1 As pz + 7 0.157146 1 As py + Vector 6 Occ=1.000000D+00 E=-8.184165D+00 - MO Center= 2.0D-16, -1.1D-17, 4.1D-17, r^2= 1.2D-01 + MO Center= 3.1D-17, -6.9D-17, 1.3D-16, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.164144 1 As s 2 -0.485523 1 As s - + Vector 7 Occ=1.000000D+00 E=-6.038105D+00 - MO Center= 7.4D-17, 2.2D-16, 6.8D-17, r^2= 1.3D-01 + MO Center= -7.1D-17, 2.7D-16, -2.3D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.884638 1 As py 9 -0.629010 1 As px - 7 0.353950 1 As py 6 -0.251671 1 As px - + 10 0.850152 1 As py 11 0.638599 1 As pz + 7 0.340152 1 As py 8 0.255508 1 As pz + 9 -0.218768 1 As px + Vector 8 Occ=1.000000D+00 E=-6.038105D+00 - MO Center= 2.6D-16, 4.2D-17, 1.2D-18, r^2= 1.3D-01 + MO Center= 3.5D-16, -1.1D-16, -3.0D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.883138 1 As px 10 0.628809 1 As py - 6 0.353350 1 As px 7 0.251591 1 As py - + 10 0.630557 1 As py 9 0.623970 1 As px + 11 -0.625689 1 As pz 7 0.252290 1 As py + 6 0.249655 1 As px 8 -0.250343 1 As pz + Vector 9 Occ=1.000000D+00 E=-6.038105D+00 - MO Center= 1.9D-17, -5.2D-17, 2.3D-17, r^2= 1.3D-01 + MO Center= -2.2D-16, 8.1D-17, 3.7D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.084041 1 As pz 8 0.433732 1 As pz - + 9 0.860946 1 As px 11 0.615736 1 As pz + 6 0.344471 1 As px 8 0.246361 1 As pz + 10 -0.240970 1 As py + Vector 10 Occ=1.000000D+00 E=-2.238098D+00 - MO Center= 3.6D-17, -2.6D-16, 8.3D-17, r^2= 1.6D-01 + MO Center= -1.9D-16, 1.5D-16, -9.4D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.667598 1 As dyz 20 -0.285497 1 As dxz - 19 -0.278372 1 As dxy - + 18 0.956549 1 As dxx 21 -0.697882 1 As dyy + 23 -0.258667 1 As dzz + Vector 11 Occ=1.000000D+00 E=-2.238098D+00 - MO Center= 1.4D-16, 2.9D-17, 4.5D-18, r^2= 1.6D-01 + MO Center= 2.2D-17, 7.4D-18, -4.3D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.535617 1 As dxz 19 0.669048 1 As dxy - 22 0.382212 1 As dyz - + 22 1.540225 1 As dyz 19 -0.745517 1 As dxy + Vector 12 Occ=1.000000D+00 E=-2.238098D+00 - MO Center= 1.4D-17, -1.9D-16, 1.7D-16, r^2= 1.6D-01 + MO Center= -8.3D-17, -2.4D-17, -7.2D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.515694 1 As dxy 20 -0.719394 1 As dxz - 23 0.198537 1 As dzz 22 0.158506 1 As dyz - + 19 1.523705 1 As dxy 22 0.735948 1 As dyz + 23 -0.164800 1 As dzz + Vector 13 Occ=1.000000D+00 E=-2.238098D+00 - MO Center= -1.9D-17, -5.6D-17, 1.4D-16, r^2= 1.6D-01 + MO Center= 6.5D-17, -1.2D-16, 1.3D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.883729 1 As dzz 21 -0.790725 1 As dyy - 19 -0.349525 1 As dxy - + 23 0.944120 1 As dzz 21 -0.690358 1 As dyy + 19 0.284729 1 As dxy 18 -0.253762 1 As dxx + Vector 14 Occ=1.000000D+00 E=-2.238098D+00 - MO Center= -2.5D-16, -6.7D-17, 3.8D-18, r^2= 1.6D-01 + MO Center= -1.3D-16, 8.5D-18, 3.2D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.984093 1 As dxx 21 -0.587855 1 As dyy - 23 -0.396237 1 As dzz - + 20 1.716405 1 As dxz + Vector 15 Occ=1.000000D+00 E=-8.741109D-01 - MO Center= -9.3D-16, -7.5D-17, -2.5D-16, r^2= 1.3D+00 + MO Center= -3.4D-16, 3.2D-17, -1.1D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.614162 1 As s 5 0.423107 1 As s 3 -0.399742 1 As s - + Vector 16 Occ=1.000000D+00 E=-4.185234D-01 - MO Center= -5.9D-16, 6.4D-16, -2.1D-15, r^2= 2.0D+00 + MO Center= 1.2D-16, 3.5D-16, 7.0D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.756982 1 As pz 13 -0.343244 1 As py - 11 -0.293395 1 As pz 17 -0.243966 1 As pz - 12 -0.181219 1 As px - + 14 0.685678 1 As pz 12 -0.457065 1 As px + 11 -0.265758 1 As pz 17 -0.220985 1 As pz + 13 0.211225 1 As py 9 0.177152 1 As px + Vector 17 Occ=1.000000D+00 E=-4.185234D-01 - MO Center= -4.5D-16, -8.5D-17, -8.4D-16, r^2= 2.0D+00 + MO Center= 2.0D-16, 5.0D-16, -1.8D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.748118 1 As py 12 -0.305220 1 As px - 10 -0.289959 1 As py 14 0.266156 1 As pz - 16 -0.241109 1 As py - + 12 0.615882 1 As px 13 0.532553 1 As py + 14 0.246486 1 As pz 9 -0.238707 1 As px + 10 -0.206409 1 As py 15 -0.198491 1 As px + 16 -0.171635 1 As py + Vector 18 Occ=1.000000D+00 E=-4.185234D-01 - MO Center= 7.1D-16, 4.0D-16, 4.4D-16, r^2= 2.0D+00 + MO Center= 7.4D-16, 2.2D-16, 5.3D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.773097 1 As px 9 -0.299641 1 As px - 14 0.282520 1 As pz 15 -0.249159 1 As px - 13 0.214899 1 As py - + 13 0.628848 1 As py 14 -0.439055 1 As pz + 12 -0.368047 1 As px 10 -0.243732 1 As py + 16 -0.202670 1 As py 11 0.170171 1 As pz + Vector 19 Occ=0.000000D+00 E= 2.564076D-01 - MO Center= 1.7D-13, -1.0D-13, -2.2D-14, r^2= 5.6D+00 + MO Center= -4.2D-13, -5.6D-13, -2.1D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.099456 1 As px 12 0.945143 1 As px - 16 -0.658887 1 As py 13 -0.566409 1 As py - 9 -0.255936 1 As px 10 0.153379 1 As py - + 16 1.028572 1 As py 13 0.884208 1 As py + 15 0.777008 1 As px 12 0.667952 1 As px + 10 -0.239436 1 As py 9 -0.180875 1 As px + Vector 20 Occ=0.000000D+00 E= 2.564076D-01 - MO Center= -4.1D-14, -7.6D-14, 3.4D-14, r^2= 5.6D+00 + MO Center= 2.7D-13, -2.1D-13, 7.0D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.053906 1 As py 13 0.905986 1 As py - 15 0.569846 1 As px 12 0.489866 1 As px - 17 -0.477209 1 As pz 14 -0.410231 1 As pz - 10 -0.245333 1 As py - + 15 1.003285 1 As px 12 0.862470 1 As px + 16 -0.767581 1 As py 13 -0.659848 1 As py + 17 0.259631 1 As pz 9 -0.233549 1 As px + 14 0.223191 1 As pz 10 0.178681 1 As py + Vector 21 Occ=0.000000D+00 E= 2.564076D-01 - MO Center= -1.3D-14, -1.2D-14, -4.3D-14, r^2= 5.6D+00 + MO Center= -1.2D-13, 6.7D-14, 6.7D-13, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.189624 1 As pz 14 1.022656 1 As pz - 15 0.360059 1 As px 16 0.343979 1 As py - 12 0.309523 1 As px 13 0.295700 1 As py - 11 -0.276926 1 As pz - + 17 1.262653 1 As pz 14 1.085435 1 As pz + 11 -0.293926 1 As pz 15 -0.229886 1 As px + 12 -0.197620 1 As px + Vector 22 Occ=0.000000D+00 E= 2.570189D-01 - MO Center= -1.2D-13, 1.9D-13, 3.1D-14, r^2= 4.2D+00 + MO Center= 2.8D-13, 7.0D-13, -7.2D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.207317 1 As s 4 -1.723305 1 As s 24 -0.641066 1 As dxx 27 -0.641066 1 As dyy 29 -0.641066 1 As dzz - + Vector 23 Occ=0.000000D+00 E= 4.822246D-01 - MO Center= 6.1D-17, -5.1D-16, 4.8D-16, r^2= 1.8D+00 + MO Center= -1.3D-15, -2.7D-18, -5.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.615892 1 As dyz 26 -0.558085 1 As dxz - 25 -0.388998 1 As dxy 22 -0.379770 1 As dyz - + 25 1.549957 1 As dxy 27 0.414854 1 As dyy + 19 -0.364274 1 As dxy 29 -0.331968 1 As dzz + 28 0.310180 1 As dyz 26 -0.230440 1 As dxz + Vector 24 Occ=0.000000D+00 E= 4.822246D-01 - MO Center= 9.5D-16, 2.2D-16, 8.5D-16, r^2= 1.8D+00 + MO Center= -1.1D-15, -5.8D-16, -1.8D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.871616 1 As dzz 24 0.862056 1 As dxx - 28 -0.258594 1 As dyz 23 0.204849 1 As dzz - 18 -0.202602 1 As dxx 26 -0.182675 1 As dxz - 25 0.154590 1 As dxy - + 24 0.935753 1 As dxx 28 -0.600003 1 As dyz + 29 -0.518351 1 As dzz 27 -0.417402 1 As dyy + 26 -0.320463 1 As dxz 18 -0.219922 1 As dxx + 25 0.173909 1 As dxy + Vector 25 Occ=0.000000D+00 E= 4.822246D-01 - MO Center= 8.5D-17, 9.9D-17, -4.0D-17, r^2= 1.8D+00 + MO Center= 1.8D-16, 2.2D-16, -9.8D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.342919 1 As dxz 27 0.567794 1 As dyy - 28 0.396573 1 As dyz 29 -0.396859 1 As dzz - 25 -0.388744 1 As dxy 20 -0.315615 1 As dxz - 24 -0.170934 1 As dxx - + 29 0.801685 1 As dzz 25 0.764624 1 As dxy + 27 -0.669416 1 As dyy 28 -0.536043 1 As dyz + 26 -0.203513 1 As dxz 23 -0.188413 1 As dzz + 19 -0.179703 1 As dxy 21 0.157327 1 As dyy + Vector 26 Occ=0.000000D+00 E= 4.822246D-01 - MO Center= -2.1D-16, 3.0D-16, -2.6D-16, r^2= 1.8D+00 + MO Center= 8.2D-16, 6.8D-17, 1.1D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.990796 1 As dxz 27 -0.800930 1 As dyy - 24 0.468939 1 As dxx 29 0.331991 1 As dzz - 25 0.319903 1 As dxy 28 0.320624 1 As dyz - 20 -0.232859 1 As dxz 21 0.188236 1 As dyy - + 28 1.395148 1 As dyz 26 0.598197 1 As dxz + 27 -0.493201 1 As dyy 24 0.378220 1 As dxx + 22 -0.327890 1 As dyz 25 0.163458 1 As dxy + Vector 27 Occ=0.000000D+00 E= 4.822246D-01 - MO Center= 9.2D-16, 4.8D-16, 2.9D-16, r^2= 1.8D+00 + MO Center= 5.8D-16, -3.6D-16, -1.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.643580 1 As dxy 28 0.438160 1 As dyz - 19 -0.386277 1 As dxy 27 0.276535 1 As dyy - 24 -0.180635 1 As dxx - + 26 1.604673 1 As dxz 28 -0.663353 1 As dyz + 20 -0.377133 1 As dxz 25 0.293352 1 As dxy + 22 0.155903 1 As dyz + Vector 28 Occ=0.000000D+00 E= 1.368301D+00 - MO Center= -4.4D-17, -6.2D-17, -1.2D-17, r^2= 2.5D+00 + MO Center= -5.2D-17, -2.4D-17, -1.1D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.355423 1 As s 24 -1.807752 1 As dxx @@ -20172,192 +24719,192 @@ set dft:direct F 4 0.848934 1 As s 3 -0.584151 1 As s 2 0.187713 1 As s 18 -0.164398 1 As dxx 21 -0.164398 1 As dyy 23 -0.164398 1 As dzz - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 5 Occ=1.000000D+00 E=-5.037193D+01 - MO Center= -4.5D-17, -1.2D-17, -7.2D-17, r^2= 1.1D-02 + MO Center= -3.0D-17, 2.4D-17, 4.0D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.956802 1 As pz 6 0.222453 1 As px - + 8 0.643965 1 As pz 7 0.546916 1 As py + 6 -0.521289 1 As px + Vector 6 Occ=1.000000D+00 E=-8.167588D+00 - MO Center= -7.3D-17, -3.0D-17, -1.4D-16, r^2= 1.2D-01 + MO Center= 1.6D-16, -1.7D-16, 5.3D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.161949 1 As s 2 -0.485731 1 As s - + Vector 7 Occ=1.000000D+00 E=-6.015607D+00 - MO Center= -1.6D-16, 3.7D-16, 1.9D-17, r^2= 1.3D-01 + MO Center= -4.3D-16, 1.1D-17, -1.5D-18, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.979282 1 As py 7 0.391894 1 As py - 9 -0.379282 1 As px 11 0.274478 1 As pz - 6 -0.151783 1 As px - + 10 0.948357 1 As py 9 -0.490073 1 As px + 7 0.379518 1 As py 6 -0.196120 1 As px + 11 0.196554 1 As pz + Vector 8 Occ=1.000000D+00 E=-6.015607D+00 - MO Center= 2.1D-16, -8.3D-17, 1.8D-16, r^2= 1.3D-01 + MO Center= 1.7D-17, -7.0D-17, -9.5D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.903982 1 As pz 9 -0.429809 1 As px - 10 -0.419840 1 As py 8 0.361760 1 As pz - 6 -0.172003 1 As px 7 -0.168014 1 As py - + 11 1.048432 1 As pz 8 0.419567 1 As pz + 9 0.270059 1 As px + Vector 9 Occ=1.000000D+00 E=-6.015607D+00 - MO Center= 1.9D-16, -2.2D-16, -1.7D-16, r^2= 1.3D-01 + MO Center= 2.7D-16, -1.5D-17, 2.7D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.921735 1 As px 11 0.534475 1 As pz - 6 0.368864 1 As px 8 0.213889 1 As pz - 10 0.207188 1 As py - + 9 0.930098 1 As px 10 0.522266 1 As py + 6 0.372211 1 As px 7 0.209003 1 As py + 11 -0.200853 1 As pz + Vector 10 Occ=1.000000D+00 E=-2.225930D+00 - MO Center= 2.9D-17, -9.6D-17, -5.9D-17, r^2= 1.6D-01 + MO Center= 9.0D-17, 2.1D-16, -1.5D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.667042 1 As dyz 20 -0.386783 1 As dxz - 19 -0.188551 1 As dxy - + 18 0.832117 1 As dxx 21 -0.772504 1 As dyy + 20 -0.570601 1 As dxz 19 0.247498 1 As dxy + Vector 11 Occ=1.000000D+00 E=-2.225930D+00 - MO Center= 2.7D-17, -2.8D-17, 1.6D-16, r^2= 1.6D-01 + MO Center= 1.6D-16, -7.8D-18, 6.3D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.564642 1 As dxz 19 -0.451235 1 As dxy - 22 0.337304 1 As dyz 23 -0.261062 1 As dzz - 21 0.158119 1 As dyy - + 20 1.497892 1 As dxz 22 -0.626597 1 As dyz + 18 0.281890 1 As dxx 21 -0.267488 1 As dyy + 19 -0.185077 1 As dxy + Vector 12 Occ=1.000000D+00 E=-2.225930D+00 - MO Center= -4.6D-17, -7.6D-17, -2.9D-17, r^2= 1.6D-01 + MO Center= -4.7D-17, 6.3D-18, 2.4D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.885465 1 As dzz 21 -0.714333 1 As dyy - 19 -0.451817 1 As dxy 20 0.344207 1 As dxz - 18 -0.171133 1 As dxx - + 22 0.803274 1 As dyz 23 0.752465 1 As dzz + 19 -0.726660 1 As dxy 21 -0.510835 1 As dyy + 18 -0.241630 1 As dxx 20 0.169209 1 As dxz + Vector 13 Occ=1.000000D+00 E=-2.225930D+00 - MO Center= 2.7D-16, 1.9D-17, 8.1D-17, r^2= 1.6D-01 + MO Center= 1.3D-17, 8.9D-17, 1.6D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.579772 1 As dxy 20 0.480337 1 As dxz - 22 0.276704 1 As dyz 21 -0.235918 1 As dyy - + 19 1.466911 1 As dxy 23 0.504610 1 As dzz + 18 -0.303804 1 As dxx 21 -0.200806 1 As dyy + 20 0.192922 1 As dxz + Vector 14 Occ=1.000000D+00 E=-2.225930D+00 - MO Center= -1.7D-16, 1.2D-16, -6.6D-18, r^2= 1.6D-01 + MO Center= -1.1D-16, -1.3D-16, -9.9D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.970626 1 As dxx 21 -0.632011 1 As dyy - 23 -0.338615 1 As dzz 19 -0.184430 1 As dxy - 20 -0.161523 1 As dxz - + 22 1.387441 1 As dyz 20 0.581275 1 As dxz + 19 0.444551 1 As dxy 23 -0.407926 1 As dzz + 18 0.261602 1 As dxx + Vector 15 Occ=1.000000D+00 E=-6.416298D-01 - MO Center= 2.5D-16, -3.7D-16, 6.0D-16, r^2= 1.3D+00 + MO Center= -1.4D-15, -1.6D-15, 1.7D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.595128 1 As s 5 0.494382 1 As s 3 -0.413831 1 As s - - Vector 16 Occ=0.000000D+00 E=-3.671984D-02 - MO Center= -2.1D-17, 1.5D-16, -3.1D-16, r^2= 3.2D+00 + + Vector 16 Occ=0.000000D+00 E=-3.671983D-02 + MO Center= 5.9D-16, 1.3D-16, 1.2D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.425354 1 As py 13 -0.351525 1 As py - 15 -0.332135 1 As px 17 -0.303835 1 As pz - 12 0.274486 1 As px 14 0.251098 1 As pz - 10 0.160667 1 As py - - Vector 17 Occ=0.000000D+00 E=-3.671984D-02 - MO Center= 6.2D-16, -8.4D-18, -3.4D-16, r^2= 3.2D+00 + 16 0.566301 1 As py 13 -0.468008 1 As py + 10 0.213906 1 As py 17 -0.192221 1 As pz + 15 0.160966 1 As px 14 0.158857 1 As pz + + Vector 17 Occ=0.000000D+00 E=-3.671983D-02 + MO Center= 4.5D-16, -1.0D-15, -1.0D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.464442 1 As px 17 -0.402780 1 As pz - 12 -0.383829 1 As px 14 0.332869 1 As pz - 9 0.175431 1 As px 11 -0.152140 1 As pz - - Vector 18 Occ=0.000000D+00 E=-3.671984D-02 - MO Center= 3.5D-17, -1.5D-16, 2.7D-17, r^2= 3.2D+00 + 17 -0.414018 1 As pz 15 0.386573 1 As px + 14 0.342157 1 As pz 12 -0.319475 1 As px + 16 -0.250412 1 As py 13 0.206948 1 As py + 11 -0.156385 1 As pz + + Vector 18 Occ=0.000000D+00 E=-3.671983D-02 + MO Center= -5.3D-16, -7.4D-16, 4.9D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.443861 1 As py 13 -0.366820 1 As py - 17 0.359177 1 As pz 14 -0.296834 1 As pz - 15 0.239865 1 As px 12 -0.198232 1 As px - 10 0.167657 1 As py - + 15 0.456297 1 As px 17 0.418564 1 As pz + 12 -0.377097 1 As px 14 -0.345913 1 As pz + 9 0.172354 1 As px 11 0.158102 1 As pz + Vector 19 Occ=0.000000D+00 E= 2.692751D-01 - MO Center= 5.7D-15, -3.9D-15, 3.9D-15, r^2= 4.2D+00 + MO Center= -3.0D-15, -1.2D-14, 1.5D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.277298 1 As s 4 -1.711671 1 As s 24 -0.682685 1 As dxx 27 -0.682685 1 As dyy 29 -0.682685 1 As dzz - + Vector 20 Occ=0.000000D+00 E= 3.070914D-01 - MO Center= 8.0D-16, 1.3D-16, -1.2D-15, r^2= 4.4D+00 + MO Center= -7.4D-16, 2.5D-16, -1.5D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.199681 1 As pz 17 1.073882 1 As pz - 12 -0.490182 1 As px 15 -0.438782 1 As px - 11 -0.350535 1 As pz - + 14 1.298990 1 As pz 17 1.162777 1 As pz + 11 -0.379552 1 As pz + Vector 21 Occ=0.000000D+00 E= 3.070914D-01 - MO Center= -6.3D-15, 2.7D-16, -2.6D-15, r^2= 4.4D+00 + MO Center= 2.9D-15, 1.2D-14, 3.7D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.204124 1 As px 15 1.077859 1 As px - 14 0.485851 1 As pz 17 0.434904 1 As pz - 9 -0.351833 1 As px - + 13 1.258800 1 As py 16 1.126802 1 As py + 10 -0.367809 1 As py 12 0.324470 1 As px + 15 0.290446 1 As px + Vector 22 Occ=0.000000D+00 E= 3.070914D-01 - MO Center= 2.7D-17, 3.4D-15, 3.5D-16, r^2= 4.4D+00 + MO Center= 5.1D-16, -7.7D-17, 5.1D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.294098 1 As py 16 1.158399 1 As py - 10 -0.378123 1 As py - + 12 1.258513 1 As px 15 1.126545 1 As px + 9 -0.367725 1 As px 13 -0.323188 1 As py + 16 -0.289298 1 As py + Vector 23 Occ=0.000000D+00 E= 5.777754D-01 - MO Center= -4.0D-16, 2.9D-16, -1.0D-16, r^2= 1.8D+00 + MO Center= -3.7D-16, -6.8D-17, -6.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.091396 1 As dxy 28 0.872702 1 As dyz - 26 -0.559221 1 As dxz 27 -0.537044 1 As dyy - 29 0.282347 1 As dzz 24 0.254697 1 As dxx - 19 -0.246552 1 As dxy 22 -0.197148 1 As dyz - + 29 0.982745 1 As dzz 27 -0.495495 1 As dyy + 24 -0.487250 1 As dxx 28 0.373814 1 As dyz + 26 0.226873 1 As dxz 23 -0.222007 1 As dzz + 25 0.207015 1 As dxy + Vector 24 Occ=0.000000D+00 E= 5.777754D-01 - MO Center= -2.4D-16, -2.0D-16, -7.4D-17, r^2= 1.8D+00 + MO Center= 3.2D-16, 1.8D-15, -2.7D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.972924 1 As dzz 24 -0.501287 1 As dxx - 27 -0.471637 1 As dyy 25 -0.446478 1 As dxy - 28 -0.260872 1 As dyz 23 -0.219788 1 As dzz - 26 0.153220 1 As dxz - + 24 0.891719 1 As dxx 27 -0.858925 1 As dyy + 26 0.244045 1 As dxz 18 -0.201444 1 As dxx + 21 0.194035 1 As dyy + Vector 25 Occ=0.000000D+00 E= 5.777754D-01 - MO Center= 5.2D-17, 6.5D-16, -2.8D-16, r^2= 1.8D+00 + MO Center= 1.2D-16, 7.6D-16, -1.9D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.328794 1 As dyz 25 -1.138262 1 As dxy - 22 -0.300181 1 As dyz 19 0.257139 1 As dxy - + 28 1.496757 1 As dyz 26 0.669618 1 As dxz + 25 0.441115 1 As dxy 22 -0.338125 1 As dyz + 29 -0.271824 1 As dzz 27 0.217431 1 As dyy + 20 -0.151270 1 As dxz + Vector 26 Occ=0.000000D+00 E= 5.777754D-01 - MO Center= 3.4D-16, -3.7D-16, -8.0D-17, r^2= 1.8D+00 + MO Center= 9.2D-16, 8.1D-16, -4.8D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.840644 1 As dxx 27 -0.723649 1 As dyy - 28 -0.654884 1 As dyz 25 -0.416603 1 As dxy - 26 0.202457 1 As dxz 18 -0.189906 1 As dxx - 21 0.163476 1 As dyy - + 25 1.560235 1 As dxy 26 -0.822153 1 As dxz + 19 -0.352465 1 As dxy 20 0.185728 1 As dxz + Vector 27 Occ=0.000000D+00 E= 5.777754D-01 - MO Center= -8.3D-17, -2.3D-16, -4.6D-16, r^2= 1.8D+00 + MO Center= 6.2D-17, -1.4D-17, -2.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.657239 1 As dxz 25 0.521353 1 As dxy - 20 -0.374379 1 As dxz 28 0.327519 1 As dyz - + 26 1.377006 1 As dxz 28 -0.859279 1 As dyz + 25 0.677280 1 As dxy 20 -0.311072 1 As dxz + 22 0.194115 1 As dyz 19 -0.153001 1 As dxy + Vector 28 Occ=0.000000D+00 E= 1.385372D+00 - MO Center= -8.0D-17, -6.2D-17, -1.4D-17, r^2= 2.4D+00 + MO Center= -1.4D-16, -3.4D-17, -9.6D-17, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.278948 1 As s 24 -1.794364 1 As dxx @@ -20365,46 +24912,150 @@ set dft:direct F 4 0.886939 1 As s 3 -0.568489 1 As s 2 0.190878 1 As s 18 -0.168828 1 As dxx 21 -0.168828 1 As dyy 23 -0.168828 1 As dzz - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 5 6 7 9 8 10 - overlap 1.000 1.000 0.744 0.865 0.663 1.000 0.941 0.776 0.805 0.988 + beta 1 2 3 3 4 6 7 9 8 10 + overlap 1.000 1.000 0.642 0.762 0.723 1.000 0.882 0.879 0.761 0.912 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 15 17 18 18 21 22 - overlap 0.738 0.739 0.977 0.977 1.000 0.757 0.647 0.697 0.745 0.756 + beta 12 13 12 11 15 17 18 16 21 22 + overlap 0.618 0.650 0.721 0.893 1.000 0.937 0.713 0.696 0.887 0.859 alpha 21 22 23 24 25 26 27 28 29 - beta 20 19 25 24 27 27 23 28 29 - overlap 0.696 1.000 0.830 0.830 0.663 0.645 0.552 1.000 1.000 + beta 20 19 26 24 23 25 27 28 29 + overlap 0.932 1.000 0.820 0.739 0.728 0.743 0.959 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7507 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.85E-4 2.87E-4 2.89E-4 4.82E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.50E-2 6.70E-2 6.74E-2 6.74E-2 6.75E-2 6.75E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.25 0.26 0.26 0.26 0.26 0.26 4.39E-2 0.0 0.0 0.0 +dft:xcrho 48 63 72 3.70E-2 3.85E-2 4.10E-2 3.81E-2 3.92E-2 4.04E-2 5.62E-4 0.0 0.0 0.0 +dft:tabcd 48 63 72 2.70E-2 2.90E-2 3.40E-2 2.91E-2 3.03E-2 3.10E-2 4.31E-4 0.0 0.0 0.0 +dft:ebf 48 63 72 1.20E-2 1.47E-2 1.60E-2 1.43E-2 1.45E-2 1.48E-2 2.05E-4 0.0 0.0 0.0 +dft:excf 48 63 72 9.00E-3 1.02E-2 1.40E-2 1.11E-2 1.14E-2 1.19E-2 1.66E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 1.75E-3 1.75E-3 1.76E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.58E-5 4.75E-5 5.08E-5 8.46E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.00E-3 3.00E-3 1.47E-3 1.47E-3 1.47E-3 1.23E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 6.00E-3 6.00E-3 4.87E-3 4.88E-3 4.88E-3 8.13E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.25 0.26 0.26 0.26 0.26 0.26 4.41E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.50E-3 6.00E-3 3.69E-3 3.78E-3 3.81E-3 4.19E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 1.15E-2 1.30E-2 1.29E-2 1.29E-2 1.30E-2 1.30E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.34 0.35 0.35 0.36 0.36 0.36 0.36 0.0 0.0 0.0 +dft:total 1 1 1 0.36 0.36 0.37 0.37 0.37 0.37 0.37 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.01D-04s - Task times cpu: 7.3s wall: 7.3s - - + Task times cpu: 0.4s wall: 0.4s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 T F F F F 1.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -20422,12 +25073,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN II Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -20439,7 +25090,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20454,7 +25105,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20463,18 +25114,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN2 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -20483,220 +25128,228 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 27.0 + Time prior to 1st pass: 27.0 - Time after variat. SCF: 242.3 - Time prior to 1st pass: 242.3 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2236.6064175814 -2.24D+03 1.31D-02 2.40D-02 243.4 + d= 0,ls=0.0,diis 1 -2236.6064173663 -2.24D+03 1.31D-02 2.40D-02 27.0 3.02D-03 6.16D-03 - d= 0,ls=0.0,diis 2 -2236.6267643857 -2.03D-02 2.57D-03 2.12D-03 244.5 + d= 0,ls=0.0,diis 2 -2236.6267643079 -2.03D-02 2.57D-03 2.12D-03 27.1 1.58D-03 8.98D-04 - d= 0,ls=0.0,diis 3 -2236.6279828407 -1.22D-03 1.39D-03 1.53D-04 245.7 + d= 0,ls=0.0,diis 3 -2236.6279828490 -1.22D-03 1.39D-03 1.53D-04 27.1 1.02D-03 8.49D-05 - d= 0,ls=0.0,diis 4 -2236.6281810333 -1.98D-04 1.87D-04 1.86D-06 246.8 + d= 0,ls=0.0,diis 4 -2236.6281810326 -1.98D-04 1.87D-04 1.86D-06 27.1 2.94D-04 6.21D-06 - d= 0,ls=0.0,diis 5 -2236.6281873895 -6.36D-06 2.27D-05 6.48D-08 248.0 + d= 0,ls=0.0,diis 5 -2236.6281873890 -6.36D-06 2.27D-05 6.48D-08 27.2 4.22D-05 1.20D-07 - d= 0,ls=0.0,diis 6 -2236.6281875034 -1.14D-07 2.22D-06 9.58D-10 249.1 + d= 0,ls=0.0,diis 6 -2236.6281875029 -1.14D-07 2.22D-06 9.58D-10 27.2 5.40D-07 4.57D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2236.628187503374 - One electron energy = -3112.737312174174 - Coulomb energy = 960.333558469446 - Exchange-Corr. energy = -84.224433798646 + Total DFT energy = -2236.628187502853 + One electron energy = -3112.737312140923 + Coulomb energy = 960.333558435525 + Exchange-Corr. energy = -84.224433797456 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 33.000000008890 - - Total iterative time = 6.8s + Numeric. integr. density = 33.000000008881 + Total iterative time = 0.3s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 5 Occ=1.000000D+00 E=-5.036262D+01 - MO Center= -1.3D-17, -4.1D-17, 1.7D-20, r^2= 1.1D-02 + MO Center= 2.1D-17, -1.8D-17, 6.6D-18, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.870895 1 As py 6 0.476323 1 As px - + 6 0.850117 1 As px 7 -0.451925 1 As py + 8 0.242244 1 As pz + Vector 6 Occ=1.000000D+00 E=-8.165295D+00 - MO Center= -3.3D-17, 8.2D-17, -8.3D-17, r^2= 1.2D-01 + MO Center= 3.0D-17, 3.1D-17, -8.4D-18, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.164063 1 As s 2 -0.485518 1 As s - + Vector 7 Occ=1.000000D+00 E=-6.019274D+00 - MO Center= -2.2D-17, 8.8D-17, -2.1D-16, r^2= 1.3D-01 + MO Center= -2.4D-16, -1.6D-16, 1.1D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.028709 1 As px 6 0.411598 1 As px - 10 -0.335949 1 As py - + 11 0.772437 1 As pz 9 -0.622617 1 As px + 10 0.440524 1 As py 8 0.309061 1 As pz + 6 -0.249116 1 As px 7 0.176259 1 As py + Vector 8 Occ=1.000000D+00 E=-6.019274D+00 - MO Center= -2.0D-16, 6.3D-17, 4.5D-17, r^2= 1.3D-01 + MO Center= 4.6D-16, -2.8D-17, 2.8D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.026000 1 As pz 8 0.410514 1 As pz - 10 0.303055 1 As py 9 0.183994 1 As px - + 9 0.773738 1 As px 11 0.735633 1 As pz + 6 0.309582 1 As px 8 0.294335 1 As pz + 10 -0.196328 1 As py + Vector 9 Occ=1.000000D+00 E=-6.019274D+00 - MO Center= -4.7D-17, 1.4D-16, 2.3D-18, r^2= 1.3D-01 + MO Center= -6.4D-17, -5.1D-16, -7.8D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.986746 1 As py 7 0.394808 1 As py - 11 -0.344134 1 As pz 9 0.293727 1 As px - + 10 0.972505 1 As py 9 0.438233 1 As px + 7 0.389110 1 As py 11 -0.201389 1 As pz + 6 0.175342 1 As px + Vector 10 Occ=1.000000D+00 E=-2.219454D+00 - MO Center= -1.5D-17, -1.0D-16, 1.8D-17, r^2= 1.6D-01 + MO Center= 2.1D-16, 5.2D-17, 1.9D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.987585 1 As dyy 18 -0.565982 1 As dxx - 23 -0.421603 1 As dzz - + 20 1.104581 1 As dxz 22 -0.693173 1 As dyz + 19 -0.612766 1 As dxy 21 -0.492025 1 As dyy + 18 0.444363 1 As dxx + Vector 11 Occ=1.000000D+00 E=-2.219454D+00 - MO Center= -2.8D-17, -1.4D-17, -3.3D-17, r^2= 1.6D-01 + MO Center= 1.9D-17, 6.4D-17, -8.3D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.896161 1 As dzz 18 -0.810725 1 As dxx - 20 0.154669 1 As dxz - + 22 0.925091 1 As dyz 21 -0.719306 1 As dyy + 20 -0.582973 1 As dxz 19 -0.443755 1 As dxy + 23 0.420755 1 As dzz 18 0.298551 1 As dxx + Vector 12 Occ=1.000000D+00 E=-2.219454D+00 - MO Center= 1.6D-16, -6.7D-18, 5.7D-17, r^2= 1.6D-01 + MO Center= -2.6D-16, 8.2D-17, 4.2D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.686196 1 As dxz 19 0.238900 1 As dxy - 22 -0.180204 1 As dyz - + 22 0.988345 1 As dyz 19 -0.831944 1 As dxy + 20 0.823157 1 As dxz 21 0.394125 1 As dyy + 18 -0.388868 1 As dxx + Vector 13 Occ=1.000000D+00 E=-2.219454D+00 - MO Center= 7.4D-17, -1.2D-16, 6.6D-17, r^2= 1.6D-01 + MO Center= 2.0D-16, 6.0D-17, 2.3D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.352722 1 As dxy 22 1.059903 1 As dyz - + 23 0.831459 1 As dzz 18 -0.735236 1 As dxx + 22 -0.627863 1 As dyz 19 -0.267338 1 As dxy + Vector 14 Occ=1.000000D+00 E=-2.219454D+00 - MO Center= -1.0D-16, 9.3D-17, 1.3D-16, r^2= 1.6D-01 + MO Center= 9.5D-17, 8.4D-17, 1.1D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.340099 1 As dyz 19 -1.033826 1 As dxy - 20 0.291414 1 As dxz - + 19 1.274247 1 As dxy 20 0.842880 1 As dxz + 22 0.502381 1 As dyz 23 0.340456 1 As dzz + 21 -0.249972 1 As dyy + Vector 15 Occ=1.000000D+00 E=-8.571638D-01 - MO Center= 1.0D-15, 7.1D-16, 3.7D-16, r^2= 1.3D+00 + MO Center= -2.1D-16, 2.1D-16, -6.7D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.613248 1 As s 5 0.424395 1 As s 3 -0.399587 1 As s - + Vector 16 Occ=1.000000D+00 E=-4.018774D-01 - MO Center= -9.4D-16, -3.8D-15, -8.6D-16, r^2= 2.0D+00 + MO Center= -1.2D-15, 3.8D-15, -2.0D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.827247 1 As pz 11 -0.320883 1 As pz - 17 -0.269213 1 As pz 13 0.173470 1 As py - + 14 0.845278 1 As pz 11 -0.327877 1 As pz + 17 -0.275081 1 As pz + Vector 17 Occ=1.000000D+00 E=-4.018774D-01 - MO Center= -1.1D-15, 2.9D-15, -4.4D-16, r^2= 2.0D+00 + MO Center= 1.1D-15, -1.0D-16, -4.1D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.843961 1 As px 9 -0.327366 1 As px - 15 -0.274652 1 As px - + 13 0.822272 1 As py 10 -0.318953 1 As py + 16 -0.267594 1 As py 12 0.200362 1 As px + Vector 18 Occ=1.000000D+00 E=-4.018774D-01 - MO Center= -8.8D-16, -8.9D-16, -1.5D-16, r^2= 2.0D+00 + MO Center= 1.8D-15, 5.6D-16, -1.4D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.830456 1 As py 10 -0.322128 1 As py - 16 -0.270257 1 As py 14 -0.169722 1 As pz - + 12 0.822958 1 As px 9 -0.319219 1 As px + 15 -0.267817 1 As px 13 -0.203913 1 As py + Vector 19 Occ=0.000000D+00 E= 2.713740D-01 - MO Center= 3.5D-13, 2.3D-13, -2.6D-14, r^2= 5.6D+00 + MO Center= -3.8D-14, 8.8D-15, -7.8D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.082134 1 As px 12 0.931731 1 As px - 16 0.696261 1 As py 13 0.599489 1 As py - 9 -0.252469 1 As px 10 -0.162443 1 As py - + 17 1.156027 1 As pz 14 0.995354 1 As pz + 15 0.557454 1 As px 12 0.479975 1 As px + 11 -0.269709 1 As pz + Vector 20 Occ=0.000000D+00 E= 2.713740D-01 - MO Center= 5.9D-14, -9.1D-14, 3.9D-15, r^2= 5.6D+00 + MO Center= -1.6D-13, -1.9D-15, 7.4D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.082050 1 As py 13 0.931658 1 As py - 15 -0.699442 1 As px 12 -0.602228 1 As px - 10 -0.252450 1 As py 9 0.163185 1 As px - + 15 1.161790 1 As px 12 1.000316 1 As px + 17 -0.558587 1 As pz 14 -0.480951 1 As pz + 9 -0.271054 1 As px + Vector 21 Occ=0.000000D+00 E= 2.713740D-01 - MO Center= 7.9D-15, 1.5D-14, 2.4D-13, r^2= 5.6D+00 + MO Center= 1.4D-15, 5.6D-14, 4.3D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.286011 1 As pz 14 1.107272 1 As pz - 11 -0.300035 1 As pz - + 16 1.283320 1 As py 13 1.104955 1 As py + 10 -0.299408 1 As py + Vector 22 Occ=0.000000D+00 E= 2.727348D-01 - MO Center= -4.2D-13, -1.5D-13, -2.2D-13, r^2= 4.2D+00 + MO Center= 1.9D-13, -6.3D-14, -2.0D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.209414 1 As s 4 -1.722964 1 As s 24 -0.642341 1 As dxx 27 -0.642341 1 As dyy 29 -0.642341 1 As dzz - + Vector 23 Occ=0.000000D+00 E= 4.988227D-01 - MO Center= 2.3D-15, -1.3D-15, 7.7D-16, r^2= 1.8D+00 + MO Center= 9.8D-16, -2.5D-17, 2.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.325827 1 As dxy 26 -1.109653 1 As dxz - 19 -0.311791 1 As dxy 20 0.260954 1 As dxz - 28 -0.214796 1 As dyz 29 0.174307 1 As dzz - + 26 1.761442 1 As dxz 20 -0.414233 1 As dxz + Vector 24 Occ=0.000000D+00 E= 4.988227D-01 - MO Center= 5.3D-16, -9.3D-16, -1.2D-15, r^2= 1.8D+00 + MO Center= -1.1D-15, 1.4D-16, 1.8D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.316739 1 As dxz 25 1.009016 1 As dxy - 29 0.324263 1 As dzz 20 -0.309654 1 As dxz - 24 -0.257491 1 As dxx 19 -0.237287 1 As dxy - 28 0.162108 1 As dyz - + 29 -0.893797 1 As dzz 24 0.863577 1 As dxx + 23 0.210192 1 As dzz 18 -0.203085 1 As dxx + 28 -0.176866 1 As dyz + Vector 25 Occ=0.000000D+00 E= 4.988227D-01 - MO Center= -5.2D-16, 6.4D-16, 1.7D-15, r^2= 1.8D+00 + MO Center= -3.6D-16, -7.9D-16, -5.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.792713 1 As dzz 28 0.775631 1 As dyz - 24 -0.651779 1 As dxx 25 -0.484946 1 As dxy - 26 -0.383514 1 As dxz 23 -0.186420 1 As dzz - 22 -0.182403 1 As dyz 18 0.153277 1 As dxx - + 27 0.994681 1 As dyy 24 -0.539953 1 As dxx + 29 -0.454728 1 As dzz 25 0.328441 1 As dxy + 21 -0.233916 1 As dyy 28 -0.178544 1 As dyz + Vector 26 Occ=0.000000D+00 E= 4.988227D-01 - MO Center= -7.3D-16, 1.4D-15, -4.1D-16, r^2= 1.8D+00 + MO Center= -2.9D-17, -4.9D-15, 2.3D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.563237 1 As dyz 24 0.387004 1 As dxx - 29 -0.376716 1 As dzz 22 -0.367622 1 As dyz - 25 0.307031 1 As dxy - + 28 1.722456 1 As dyz 22 -0.405065 1 As dyz + 25 0.340449 1 As dxy + Vector 27 Occ=0.000000D+00 E= 4.988227D-01 - MO Center= 1.1D-16, 5.0D-16, -3.7D-16, r^2= 1.8D+00 + MO Center= -8.2D-16, -3.0D-17, 1.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.002601 1 As dyy 24 -0.631796 1 As dxx - 29 -0.370805 1 As dzz 21 -0.235779 1 As dyy - 25 0.156957 1 As dxy - + 25 1.702535 1 As dxy 19 -0.400380 1 As dxy + 28 -0.301067 1 As dyz 27 -0.206685 1 As dyy + 29 0.155442 1 As dzz + Vector 28 Occ=0.000000D+00 E= 1.384875D+00 - MO Center= 9.6D-18, 5.8D-17, 8.7D-17, r^2= 2.5D+00 + MO Center= -2.8D-17, 6.5D-17, 7.5D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.353388 1 As s 24 -1.807382 1 As dxx @@ -20704,181 +25357,187 @@ set dft:direct F 4 0.850331 1 As s 3 -0.583746 1 As s 2 0.187878 1 As s 18 -0.164588 1 As dxx 21 -0.164588 1 As dyy 23 -0.164588 1 As dzz - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 5 Occ=1.000000D+00 E=-5.035251D+01 - MO Center= -5.0D-17, 8.6D-18, -5.0D-17, r^2= 1.1D-02 + MO Center= -9.8D-18, -1.2D-17, 4.4D-18, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.730057 1 As px 8 0.644508 1 As pz - 7 -0.192804 1 As py - + 7 0.987052 1 As py + Vector 6 Occ=1.000000D+00 E=-8.148591D+00 - MO Center= 7.5D-17, 8.9D-17, 3.6D-17, r^2= 1.2D-01 + MO Center= -1.3D-16, -5.9D-18, -1.1D-16, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.161905 1 As s 2 -0.485733 1 As s - + Vector 7 Occ=1.000000D+00 E=-5.996658D+00 - MO Center= -6.9D-17, -7.9D-17, -1.5D-16, r^2= 1.3D-01 + MO Center= -2.7D-16, 6.4D-17, -2.7D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.043682 1 As px 6 0.417668 1 As px - 11 -0.235107 1 As pz 10 -0.183415 1 As py - + 10 0.668654 1 As py 9 0.664718 1 As px + 11 -0.537810 1 As pz 7 0.267587 1 As py + 6 0.266011 1 As px 8 -0.215225 1 As pz + Vector 8 Occ=1.000000D+00 E=-5.996658D+00 - MO Center= -2.3D-17, 6.1D-18, 1.5D-17, r^2= 1.3D-01 + MO Center= 1.0D-17, -2.1D-18, 1.7D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.042931 1 As py 7 0.417368 1 As py - 11 -0.275272 1 As pz - + 9 0.856577 1 As px 10 -0.476516 1 As py + 11 0.466257 1 As pz 6 0.342791 1 As px + 7 -0.190695 1 As py 8 0.186590 1 As pz + Vector 9 Occ=1.000000D+00 E=-5.996658D+00 - MO Center= 7.1D-18, -2.3D-17, -3.2D-18, r^2= 1.3D-01 + MO Center= -1.9D-16, -2.3D-16, -1.3D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.023298 1 As pz 8 0.409510 1 As pz - 9 0.272413 1 As px 10 0.238413 1 As py - + 11 0.819483 1 As pz 10 0.709945 1 As py + 8 0.327946 1 As pz 7 0.284111 1 As py + Vector 10 Occ=1.000000D+00 E=-2.206991D+00 - MO Center= -1.1D-17, -7.5D-17, -2.7D-17, r^2= 1.6D-01 + MO Center= 1.5D-17, -2.1D-16, -2.0D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.912945 1 As dzz 21 -0.796461 1 As dyy - + 21 0.933771 1 As dyy 23 -0.724247 1 As dzz + 22 0.255777 1 As dyz 18 -0.209524 1 As dxx + Vector 11 Occ=1.000000D+00 E=-2.206991D+00 - MO Center= -6.8D-17, 2.1D-17, 2.4D-17, r^2= 1.6D-01 + MO Center= 1.5D-16, 4.4D-17, 5.9D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.988096 1 As dxx 21 -0.595782 1 As dyy - 23 -0.392314 1 As dzz - + 18 0.970701 1 As dxx 23 -0.672424 1 As dzz + 21 -0.298277 1 As dyy + Vector 12 Occ=1.000000D+00 E=-2.206991D+00 - MO Center= -4.9D-17, -8.7D-19, -2.7D-17, r^2= 1.6D-01 + MO Center= 4.0D-17, 6.2D-17, -1.9D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.322132 1 As dxy 20 -0.854753 1 As dxz - 22 0.698768 1 As dyz - + 20 1.614167 1 As dxz 19 -0.573969 1 As dxy + 22 -0.189647 1 As dyz + Vector 13 Occ=1.000000D+00 E=-2.206991D+00 - MO Center= -7.6D-17, 6.6D-17, 7.9D-17, r^2= 1.6D-01 + MO Center= 6.4D-17, 8.5D-17, 1.8D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.259665 1 As dxz 19 1.072103 1 As dxy - 22 -0.486463 1 As dyz - + 22 1.605419 1 As dyz 19 0.434859 1 As dxy + 20 0.346023 1 As dxz 21 -0.164803 1 As dyy + Vector 14 Occ=1.000000D+00 E=-2.206991D+00 - MO Center= 4.8D-17, 1.9D-17, -1.4D-16, r^2= 1.6D-01 + MO Center= 1.5D-16, -1.8D-16, -1.2D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.496198 1 As dyz 20 0.808846 1 As dxz - 19 -0.271347 1 As dxy - + 19 1.557741 1 As dxy 22 -0.542449 1 As dyz + 20 0.492490 1 As dxz + Vector 15 Occ=1.000000D+00 E=-6.228116D-01 - MO Center= 9.0D-16, -4.7D-16, 1.1D-15, r^2= 1.3D+00 + MO Center= -8.1D-16, 7.3D-16, 7.5D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.590148 1 As s 5 0.502713 1 As s 3 -0.414277 1 As s - + Vector 16 Occ=0.000000D+00 E=-2.099302D-02 - MO Center= 9.3D-16, 8.6D-16, -3.8D-16, r^2= 3.2D+00 + MO Center= -4.7D-15, -1.1D-15, 2.1D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.436965 1 As pz 16 -0.364192 1 As py - 14 -0.345756 1 As pz 13 0.288174 1 As py - 15 -0.272410 1 As px 12 0.215549 1 As px - 11 0.159486 1 As pz - + 16 0.557996 1 As py 13 -0.441524 1 As py + 17 -0.240997 1 As pz 10 0.203661 1 As py + 14 0.190693 1 As pz 15 -0.168351 1 As px + Vector 17 Occ=0.000000D+00 E=-2.099302D-02 - MO Center= 2.0D-16, 8.6D-17, 6.6D-17, r^2= 3.2D+00 + MO Center= -4.2D-16, -3.0D-16, -8.7D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.433220 1 As pz 15 0.403033 1 As px - 14 -0.342794 1 As pz 12 -0.318907 1 As px - 16 0.218324 1 As py 13 -0.172753 1 As py - 11 0.158120 1 As pz - + 17 0.573761 1 As pz 14 -0.453999 1 As pz + 16 0.259159 1 As py 11 0.209415 1 As pz + 13 -0.205064 1 As py + Vector 18 Occ=0.000000D+00 E=-2.099302D-02 - MO Center= 6.2D-16, 6.0D-16, 7.0D-16, r^2= 3.2D+00 + MO Center= -7.1D-16, 5.0D-16, -7.8D-17, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.466347 1 As py 15 -0.401420 1 As px - 13 -0.369006 1 As py 12 0.317631 1 As px - 10 0.170211 1 As py - + 15 0.606649 1 As px 12 -0.480022 1 As px + 9 0.221419 1 As px + Vector 19 Occ=0.000000D+00 E= 2.833267D-01 - MO Center= 1.3D-14, 3.0D-15, 1.5D-14, r^2= 4.2D+00 + MO Center= -6.7D-15, 4.5D-15, 4.5D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.282126 1 As s 4 -1.711409 1 As s 24 -0.686134 1 As dxx 27 -0.686134 1 As dyy 29 -0.686134 1 As dzz - + Vector 20 Occ=0.000000D+00 E= 3.219178D-01 - MO Center= -1.4D-14, -5.2D-16, -3.3D-16, r^2= 4.4D+00 + MO Center= 5.8D-15, -2.4D-15, 1.6D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.303270 1 As px 15 1.156062 1 As px - 9 -0.381625 1 As px - + 12 1.149207 1 As px 15 1.019401 1 As px + 13 -0.439335 1 As py 14 0.435899 1 As pz + 16 -0.389711 1 As py 17 0.386663 1 As pz + 9 -0.336512 1 As px + Vector 21 Occ=0.000000D+00 E= 3.219178D-01 - MO Center= 1.6D-16, -3.5D-16, 2.6D-16, r^2= 4.4D+00 + MO Center= 2.0D-15, 1.8D-15, -5.0D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.283035 1 As py 16 1.138113 1 As py - 10 -0.375700 1 As py 14 -0.234071 1 As pz - 17 -0.207632 1 As pz - + 14 1.110104 1 As pz 17 0.984715 1 As pz + 12 -0.568324 1 As px 15 -0.504131 1 As px + 13 -0.385195 1 As py 16 -0.341686 1 As py + 11 -0.325062 1 As pz 9 0.166417 1 As px + Vector 22 Occ=0.000000D+00 E= 3.219178D-01 - MO Center= 6.6D-16, -2.5D-15, -1.4D-14, r^2= 4.4D+00 + MO Center= -4.5D-16, -3.1D-15, -1.3D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.283493 1 As pz 17 1.138520 1 As pz - 11 -0.375834 1 As pz 13 0.232136 1 As py - 16 0.205916 1 As py - + 13 1.167180 1 As py 16 1.035344 1 As py + 14 0.530434 1 As pz 17 0.470520 1 As pz + 10 -0.341775 1 As py 12 0.245010 1 As px + 15 0.217336 1 As px 11 -0.155322 1 As pz + Vector 23 Occ=0.000000D+00 E= 5.954534D-01 - MO Center= -6.6D-16, 7.3D-17, -1.5D-16, r^2= 1.8D+00 + MO Center= -7.0D-17, -9.0D-16, -2.2D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.606376 1 As dxz 25 -0.742039 1 As dxy - 20 -0.362874 1 As dxz 19 0.167624 1 As dxy - + 27 0.882333 1 As dyy 29 -0.796638 1 As dzz + 26 -0.479247 1 As dxz 28 -0.244767 1 As dyz + 21 -0.199316 1 As dyy 23 0.179958 1 As dzz + Vector 24 Occ=0.000000D+00 E= 5.954534D-01 - MO Center= -9.1D-16, 2.3D-17, -6.5D-17, r^2= 1.8D+00 + MO Center= 1.9D-15, 1.9D-15, -1.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.601875 1 As dxy 26 0.740062 1 As dxz - 19 -0.361858 1 As dxy 20 -0.167177 1 As dxz - + 24 0.951105 1 As dxx 26 -0.626305 1 As dxz + 27 -0.503117 1 As dyy 29 -0.447988 1 As dzz + 18 -0.214851 1 As dxx + Vector 25 Occ=0.000000D+00 E= 5.954534D-01 - MO Center= 4.5D-17, -7.6D-16, -1.1D-15, r^2= 1.8D+00 + MO Center= 3.3D-15, -1.6D-15, 8.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.764905 1 As dyz 22 -0.398686 1 As dyz - + 25 1.702159 1 As dxy 28 0.420208 1 As dyz + 19 -0.384511 1 As dxy 26 -0.226320 1 As dxz + Vector 26 Occ=0.000000D+00 E= 5.954534D-01 - MO Center= -3.9D-16, -2.8D-16, 7.2D-17, r^2= 1.8D+00 + MO Center= 4.1D-16, 2.6D-17, 4.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.986318 1 As dyy 24 -0.707531 1 As dxx - 29 -0.278788 1 As dzz 21 -0.222806 1 As dyy - 18 0.159829 1 As dxx - + 26 1.536279 1 As dxz 28 -0.410422 1 As dyz + 29 -0.371800 1 As dzz 20 -0.347040 1 As dxz + 25 0.338106 1 As dxy 24 0.321800 1 As dxx + Vector 27 Occ=0.000000D+00 E= 5.954534D-01 - MO Center= -5.7D-16, -3.0D-17, -6.0D-16, r^2= 1.8D+00 + MO Center= 3.7D-16, -2.5D-16, -9.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.981174 1 As dzz 24 -0.734744 1 As dxx - 27 -0.246430 1 As dyy 23 -0.221644 1 As dzz - 18 0.165976 1 As dxx - + 28 1.644540 1 As dyz 22 -0.371495 1 As dyz + 25 -0.344320 1 As dxy 26 0.313347 1 As dxz + 29 -0.262044 1 As dzz 24 0.163581 1 As dxx + Vector 28 Occ=0.000000D+00 E= 1.402114D+00 - MO Center= 1.7D-17, -4.1D-17, -1.3D-17, r^2= 2.4D+00 + MO Center= -5.5D-18, 6.2D-17, 7.9D-17, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.273225 1 As s 24 -1.793288 1 As dxx @@ -20886,4197 +25545,7 @@ set dft:direct F 4 0.890679 1 As s 3 -0.567201 1 As s 2 0.191280 1 As s 18 -0.169369 1 As dxx 21 -0.169369 1 As dyy 23 -0.169369 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 3 6 7 9 8 10 - overlap 1.000 1.000 0.653 0.874 0.739 1.000 0.981 0.995 0.984 0.747 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 15 17 17 16 20 21 - overlap 0.745 0.832 0.876 0.851 1.000 0.653 0.665 0.697 0.826 0.818 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 23 24 27 25 26 28 29 - overlap 0.950 1.000 0.882 0.840 0.836 0.869 0.983 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7508 (Exact = 3.7500) - - - Task times cpu: 7.4s wall: 7.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN3 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 249.7 - Time prior to 1st pass: 249.7 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2236.6065630442 -2.24D+03 1.31D-02 2.41D-02 250.9 - 3.01D-03 6.16D-03 - d= 0,ls=0.0,diis 2 -2236.6269233015 -2.04D-02 2.57D-03 2.12D-03 252.0 - 1.59D-03 8.99D-04 - d= 0,ls=0.0,diis 3 -2236.6281433697 -1.22D-03 1.39D-03 1.53D-04 253.1 - 1.02D-03 8.49D-05 - d= 0,ls=0.0,diis 4 -2236.6283416521 -1.98D-04 1.87D-04 1.85D-06 254.2 - 2.93D-04 6.19D-06 - d= 0,ls=0.0,diis 5 -2236.6283479837 -6.33D-06 2.26D-05 6.47D-08 255.4 - 4.20D-05 1.19D-07 - d= 0,ls=0.0,diis 6 -2236.6283480970 -1.13D-07 2.22D-06 9.54D-10 256.5 - 5.40D-07 4.54D-11 - - - Total DFT energy = -2236.628348096959 - One electron energy = -3112.737933474511 - Coulomb energy = 960.334213006620 - Exchange-Corr. energy = -84.224627629068 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000008887 - - Total iterative time = 6.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.036259D+01 - MO Center= -5.5D-17, 3.7D-17, -6.3D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.813322 1 As pz 6 0.434033 1 As px - 7 -0.368428 1 As py - - Vector 6 Occ=1.000000D+00 E=-8.165278D+00 - MO Center= -3.7D-17, -1.4D-16, -1.3D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.164062 1 As s 2 -0.485518 1 As s - - Vector 7 Occ=1.000000D+00 E=-6.019258D+00 - MO Center= -2.9D-16, 1.9D-16, 1.5D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.082269 1 As pz 8 0.433028 1 As pz - - Vector 8 Occ=1.000000D+00 E=-6.019258D+00 - MO Center= -3.6D-17, 1.4D-16, 9.5D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.793666 1 As py 9 0.737983 1 As px - 7 0.317555 1 As py 6 0.295276 1 As px - - Vector 9 Occ=1.000000D+00 E=-6.019258D+00 - MO Center= -2.5D-16, 7.7D-17, -2.5D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.791663 1 As px 10 -0.740554 1 As py - 6 0.316753 1 As px 7 -0.296304 1 As py - - Vector 10 Occ=1.000000D+00 E=-2.219441D+00 - MO Center= 2.0D-16, 4.3D-17, 6.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.607503 1 As dxz 19 0.551356 1 As dxy - 22 0.168071 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-2.219441D+00 - MO Center= 9.3D-18, -1.5D-16, -7.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.710474 1 As dyz 20 -0.172817 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-2.219441D+00 - MO Center= -4.0D-17, -1.2D-17, 7.0D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.611064 1 As dxy 20 -0.570904 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-2.219441D+00 - MO Center= 5.5D-17, 1.0D-16, 3.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.906347 1 As dxx 21 -0.774717 1 As dyy - 19 0.243994 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-2.219441D+00 - MO Center= 4.0D-17, -1.0D-16, 1.3D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.984438 1 As dzz 21 -0.605788 1 As dyy - 18 -0.378650 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-8.572327D-01 - MO Center= 6.6D-16, -2.5D-16, -4.0D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.613265 1 As s 5 0.424330 1 As s - 3 -0.399572 1 As s - - Vector 16 Occ=1.000000D+00 E=-4.019435D-01 - MO Center= 1.4D-16, -5.4D-15, 8.3D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.829667 1 As px 9 -0.321818 1 As px - 15 -0.269938 1 As px 14 -0.161581 1 As pz - - Vector 17 Occ=1.000000D+00 E=-4.019435D-01 - MO Center= 1.2D-15, -1.3D-15, -9.8D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.819199 1 As py 10 -0.317758 1 As py - 16 -0.266533 1 As py 14 -0.219934 1 As pz - - Vector 18 Occ=1.000000D+00 E=-4.019435D-01 - MO Center= -2.6D-15, -2.1D-15, 8.6D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.803875 1 As pz 11 -0.311814 1 As pz - 17 -0.261547 1 As pz 13 0.208250 1 As py - 12 0.176385 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.713440D-01 - MO Center= -1.2D-14, -8.7D-14, 2.5D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.229505 1 As py 13 1.058579 1 As py - 17 -0.349362 1 As pz 14 -0.300793 1 As pz - 10 -0.286839 1 As py 15 0.168259 1 As px - - Vector 20 Occ=0.000000D+00 E= 2.713440D-01 - MO Center= 8.4D-14, -3.3D-14, -7.9D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.901466 1 As px 17 -0.846722 1 As pz - 12 0.776145 1 As px 14 -0.729011 1 As pz - 16 -0.363961 1 As py 13 -0.313363 1 As py - 9 -0.210308 1 As px 11 0.197537 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.713440D-01 - MO Center= 7.0D-14, 1.1D-14, 6.8D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.906143 1 As px 17 0.907224 1 As pz - 12 0.780171 1 As px 14 0.781102 1 As pz - 9 -0.211399 1 As px 11 -0.211652 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.727021D-01 - MO Center= -1.4D-13, 1.1D-13, -1.6D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.209397 1 As s 4 -1.722965 1 As s - 24 -0.642329 1 As dxx 27 -0.642329 1 As dyy - 29 -0.642329 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.987560D-01 - MO Center= 7.7D-16, 8.7D-16, 7.1D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.102180 1 As dyz 27 -0.745289 1 As dyy - 24 0.581802 1 As dxx 22 -0.259203 1 As dyz - 26 0.258922 1 As dxz 21 0.175272 1 As dyy - 29 0.163488 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 4.987560D-01 - MO Center= 4.0D-16, 2.2D-16, 1.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.610785 1 As dxz 24 -0.393890 1 As dxx - 20 -0.378813 1 As dxz 28 0.218801 1 As dyz - 29 0.206361 1 As dzz 27 0.187528 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 4.987560D-01 - MO Center= -3.9D-15, 4.2D-15, 2.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.262414 1 As dxy 29 0.666753 1 As dzz - 24 -0.338023 1 As dxx 26 -0.334101 1 As dxz - 27 -0.328730 1 As dyy 28 -0.301539 1 As dyz - 19 -0.296886 1 As dxy 23 -0.156802 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 4.987560D-01 - MO Center= 2.0D-15, 2.4D-15, -3.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.227775 1 As dxy 29 -0.722653 1 As dzz - 24 0.364390 1 As dxx 27 0.358262 1 As dyy - 19 -0.288739 1 As dxy 28 0.188913 1 As dyz - 23 0.169948 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 4.987560D-01 - MO Center= 2.2D-16, 1.7D-16, 2.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.319362 1 As dyz 26 -0.580124 1 As dxz - 24 -0.550139 1 As dxx 27 0.465078 1 As dyy - 22 -0.310278 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.384837D+00 - MO Center= 5.6D-17, -1.6D-17, -4.1D-18, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.353411 1 As s 24 -1.807386 1 As dxx - 27 -1.807386 1 As dyy 29 -1.807386 1 As dzz - 4 0.850327 1 As s 3 -0.583751 1 As s - 2 0.187878 1 As s 18 -0.164589 1 As dxx - 21 -0.164589 1 As dyy 23 -0.164589 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.035249D+01 - MO Center= -1.0D-17, -3.6D-17, -4.6D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.840229 1 As pz 7 0.524343 1 As py - - Vector 6 Occ=1.000000D+00 E=-8.148569D+00 - MO Center= 2.5D-17, -6.9D-17, 8.6D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.161906 1 As s 2 -0.485733 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.996635D+00 - MO Center= -1.2D-16, -1.4D-16, 2.4D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.890606 1 As py 11 0.457875 1 As pz - 9 -0.418760 1 As px 7 0.356409 1 As py - 8 0.183236 1 As pz 6 -0.167582 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.996635D+00 - MO Center= -3.1D-16, -7.8D-18, -2.4D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.975209 1 As px 11 0.405851 1 As pz - 6 0.390266 1 As px 10 0.249885 1 As py - 8 0.162416 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.996635D+00 - MO Center= 2.7D-16, 1.5D-16, 9.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.896563 1 As pz 10 -0.567950 1 As py - 8 0.358793 1 As pz 7 -0.227286 1 As py - 9 -0.227591 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.206963D+00 - MO Center= 9.6D-17, -9.9D-17, -3.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 -1.238140 1 As dyz 20 1.197162 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-2.206963D+00 - MO Center= -1.1D-17, -5.1D-17, 2.5D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.205848 1 As dxz 22 1.161967 1 As dyz - 19 -0.398112 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-2.206963D+00 - MO Center= -8.3D-17, 1.6D-16, -4.9D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.634886 1 As dxy 22 0.287095 1 As dyz - 20 0.229096 1 As dxz 21 -0.212764 1 As dyy - 18 0.192187 1 As dxx - - Vector 13 Occ=1.000000D+00 E=-2.206963D+00 - MO Center= -5.5D-17, -1.1D-16, -3.4D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -0.844450 1 As dyy 18 0.826414 1 As dxx - 19 -0.374087 1 As dxy 20 -0.181734 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-2.206963D+00 - MO Center= -1.8D-17, -7.5D-18, -1.5D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.995038 1 As dzz 18 -0.517268 1 As dxx - 21 -0.477770 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-6.227070D-01 - MO Center= 4.9D-16, -2.4D-16, -3.1D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.590029 1 As s 5 0.502964 1 As s - 3 -0.414305 1 As s - - Vector 16 Occ=0.000000D+00 E=-2.095745D-02 - MO Center= 5.2D-17, -3.6D-16, -6.7D-16, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.518602 1 As py 13 -0.409951 1 As py - 17 -0.271653 1 As pz 15 0.235287 1 As px - 14 0.214740 1 As pz 10 0.189136 1 As py - 12 -0.185992 1 As px - - Vector 17 Occ=0.000000D+00 E=-2.095745D-02 - MO Center= 1.4D-16, -4.5D-17, 1.9D-16, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.532220 1 As pz 14 -0.420716 1 As pz - 16 0.323943 1 As py 13 -0.256074 1 As py - 11 0.194102 1 As pz - - Vector 18 Occ=0.000000D+00 E=-2.095745D-02 - MO Center= 9.0D-16, 2.9D-15, 3.8D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.576920 1 As px 12 -0.456051 1 As px - 9 0.210405 1 As px 17 0.202608 1 As pz - 14 -0.160160 1 As pz 16 -0.155616 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.832985D-01 - MO Center= 3.9D-15, -1.8D-15, 2.9D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.282235 1 As s 4 -1.711404 1 As s - 24 -0.686215 1 As dxx 27 -0.686215 1 As dyy - 29 -0.686215 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.219469D-01 - MO Center= -6.5D-16, -3.5D-16, -7.9D-16, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.193151 1 As py 16 1.058166 1 As py - 12 0.400399 1 As px 15 0.355100 1 As px - 10 -0.349395 1 As py 14 0.346493 1 As pz - 17 0.307293 1 As pz - - Vector 21 Occ=0.000000D+00 E= 3.219469D-01 - MO Center= -3.7D-15, 1.3D-15, 8.2D-16, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.242420 1 As px 15 1.101861 1 As px - 13 -0.386746 1 As py 9 -0.363823 1 As px - 16 -0.342992 1 As py - - Vector 22 Occ=0.000000D+00 E= 3.219469D-01 - MO Center= 1.2D-15, 1.5D-15, -3.2D-15, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.254242 1 As pz 17 1.112345 1 As pz - 11 -0.367285 1 As pz 13 -0.361669 1 As py - 16 -0.320752 1 As py - - Vector 23 Occ=0.000000D+00 E= 5.955391D-01 - MO Center= -2.4D-16, 3.9D-17, -4.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.975790 1 As dxx 29 -0.746951 1 As dzz - 27 -0.228840 1 As dyy 18 -0.220422 1 As dxx - 23 0.168729 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 5.955391D-01 - MO Center= 3.0D-17, 1.7D-16, 3.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.977940 1 As dyy 29 -0.689039 1 As dzz - 28 0.311183 1 As dyz 24 -0.288901 1 As dxx - 21 -0.220907 1 As dyy 23 0.155647 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 5.955391D-01 - MO Center= 1.3D-15, -1.1D-15, 1.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.758440 1 As dxy 19 -0.397215 1 As dxy - 26 -0.182248 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 5.955391D-01 - MO Center= -5.4D-16, -2.3D-15, 1.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.706950 1 As dyz 22 -0.385584 1 As dyz - 26 0.337022 1 As dxz 27 -0.181494 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 5.955391D-01 - MO Center= -2.6D-15, 3.1D-16, -4.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.726477 1 As dxz 20 -0.389995 1 As dxz - 28 -0.342436 1 As dyz 25 0.172755 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.402150D+00 - MO Center= 7.5D-17, -1.2D-16, -8.4D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.273086 1 As s 24 -1.793262 1 As dxx - 27 -1.793262 1 As dyy 29 -1.793262 1 As dzz - 4 0.890757 1 As s 3 -0.567169 1 As s - 2 0.191287 1 As s 18 -0.169379 1 As dxx - 21 -0.169379 1 As dyy 23 -0.169379 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 9 8 7 11 - overlap 1.000 1.000 0.887 0.814 0.763 1.000 0.843 0.800 0.819 0.638 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 13 14 15 18 16 17 20 21 - overlap 0.782 0.813 0.907 0.987 1.000 0.820 0.882 0.855 0.805 0.768 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 26 27 25 25 26 28 29 - overlap 0.617 1.000 0.757 0.886 0.723 0.688 0.582 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7508 (Exact = 3.7500) - - - Task times cpu: 7.4s wall: 7.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN4 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 257.1 - Time prior to 1st pass: 257.1 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2236.6074145680 -2.24D+03 1.32D-02 2.41D-02 258.3 - 3.00D-03 6.19D-03 - d= 0,ls=0.0,diis 2 -2236.6278380087 -2.04D-02 2.58D-03 2.13D-03 259.4 - 1.60D-03 9.03D-04 - d= 0,ls=0.0,diis 3 -2236.6290658555 -1.23D-03 1.39D-03 1.53D-04 260.5 - 1.02D-03 8.50D-05 - d= 0,ls=0.0,diis 4 -2236.6292640228 -1.98D-04 1.84D-04 1.82D-06 261.6 - 2.85D-04 6.04D-06 - d= 0,ls=0.0,diis 5 -2236.6292701432 -6.12D-06 2.21D-05 6.29D-08 262.7 - 4.04D-05 1.15D-07 - d= 0,ls=0.0,diis 6 -2236.6292702513 -1.08D-07 2.19D-06 9.28D-10 263.8 - 5.36D-07 4.32D-11 - - - Total DFT energy = -2236.629270251345 - One electron energy = -3112.740121819111 - Coulomb energy = 960.336536518657 - Exchange-Corr. energy = -84.225684950891 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000008873 - - Total iterative time = 6.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.036250D+01 - MO Center= -2.4D-17, -1.2D-17, 8.1D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.891701 1 As px 8 0.351318 1 As pz - 7 -0.258961 1 As py - - Vector 6 Occ=1.000000D+00 E=-8.165216D+00 - MO Center= -1.5D-16, -1.8D-16, -1.1D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.164056 1 As s 2 -0.485517 1 As s - - Vector 7 Occ=1.000000D+00 E=-6.019204D+00 - MO Center= -1.4D-16, 1.5D-16, 7.5D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.047490 1 As py 7 0.419113 1 As py - 11 -0.274158 1 As pz - - Vector 8 Occ=1.000000D+00 E=-6.019204D+00 - MO Center= -1.6D-16, -3.1D-16, 3.2D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.043010 1 As pz 8 0.417321 1 As pz - 10 0.280919 1 As py - - Vector 9 Occ=1.000000D+00 E=-6.019204D+00 - MO Center= -8.0D-17, 3.9D-16, -2.3D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.077414 1 As px 6 0.431086 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.219404D+00 - MO Center= 2.3D-16, 4.9D-17, 4.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.662492 1 As dxz 22 0.349491 1 As dyz - 19 0.253664 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-2.219404D+00 - MO Center= 4.8D-17, 9.6D-17, -9.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.124377 1 As dyz 19 -0.704226 1 As dxy - 18 0.611422 1 As dxx 21 -0.407793 1 As dyy - 23 -0.203629 1 As dzz 20 -0.190534 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-2.219404D+00 - MO Center= 1.7D-18, 1.7D-16, 1.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.885810 1 As dyz 18 -0.761399 1 As dxx - 19 -0.625712 1 As dxy 21 0.485668 1 As dyy - 23 0.275731 1 As dzz - - Vector 13 Occ=1.000000D+00 E=-2.219404D+00 - MO Center= 1.4D-16, -2.5D-16, 1.6D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.416326 1 As dxy 22 0.888020 1 As dyz - 20 -0.398351 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-2.219404D+00 - MO Center= -2.0D-17, -3.2D-17, -1.9D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.932168 1 As dzz 21 -0.762034 1 As dyy - 18 -0.170134 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-8.576007D-01 - MO Center= 6.2D-16, 5.9D-16, 6.2D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.613307 1 As s 5 0.424042 1 As s - 3 -0.399499 1 As s - - Vector 16 Occ=1.000000D+00 E=-4.023078D-01 - MO Center= 9.6D-16, -1.6D-16, -5.5D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.839730 1 As pz 11 -0.325707 1 As pz - 17 -0.272939 1 As pz - - Vector 17 Occ=1.000000D+00 E=-4.023078D-01 - MO Center= 6.2D-16, 1.3D-16, 9.8D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.643919 1 As px 13 0.551364 1 As py - 9 -0.249757 1 As px 10 -0.213858 1 As py - 15 -0.209294 1 As px 16 -0.179211 1 As py - - Vector 18 Occ=1.000000D+00 E=-4.023078D-01 - MO Center= -2.4D-15, 5.8D-16, -6.8D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.643246 1 As py 12 -0.541995 1 As px - 10 -0.249496 1 As py 9 0.210224 1 As px - 16 -0.209076 1 As py 15 0.176166 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.711653D-01 - MO Center= -6.7D-14, 1.2D-14, 6.4D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.282028 1 As pz 14 1.103620 1 As pz - 11 -0.299031 1 As pz - - Vector 20 Occ=0.000000D+00 E= 2.711653D-01 - MO Center= -2.7D-15, 4.7D-14, -8.6D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.286497 1 As py 13 1.107467 1 As py - 10 -0.300073 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.711653D-01 - MO Center= 1.6D-13, 1.0D-14, 1.8D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.279954 1 As px 12 1.101834 1 As px - 9 -0.298547 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.724917D-01 - MO Center= -9.1D-14, -7.0D-14, -6.6D-13, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.209314 1 As s 4 -1.722982 1 As s - 24 -0.642271 1 As dxx 27 -0.642271 1 As dyy - 29 -0.642271 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.983801D-01 - MO Center= 6.1D-17, -1.1D-16, -1.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.983970 1 As dzz 24 -0.554867 1 As dxx - 27 -0.429103 1 As dyy 28 -0.382031 1 As dyz - 25 0.250419 1 As dxy 23 -0.231431 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 4.983801D-01 - MO Center= -1.0D-15, -1.3D-15, -2.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.619043 1 As dxy 19 -0.380802 1 As dxy - 24 0.374676 1 As dxx 27 -0.270690 1 As dyy - 26 0.235879 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 4.983801D-01 - MO Center= 7.5D-16, -1.0D-16, 2.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.578399 1 As dxz 28 -0.553352 1 As dyz - 25 -0.384515 1 As dxy 20 -0.371242 1 As dxz - 24 0.231014 1 As dxx 27 -0.193772 1 As dyy - - Vector 26 Occ=0.000000D+00 E= 4.983801D-01 - MO Center= 6.2D-16, 2.2D-15, -2.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.460114 1 As dyz 27 -0.521691 1 As dyy - 25 -0.358854 1 As dxy 22 -0.343421 1 As dyz - 24 0.270886 1 As dxx 29 0.250805 1 As dzz - 26 0.228914 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 4.983801D-01 - MO Center= -7.9D-18, -1.5D-15, -1.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 -0.736069 1 As dyz 26 -0.727791 1 As dxz - 27 -0.690088 1 As dyy 24 0.684344 1 As dxx - 25 -0.411534 1 As dxy 22 0.173125 1 As dyz - 20 0.171178 1 As dxz 21 0.162310 1 As dyy - 18 -0.160959 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.384615D+00 - MO Center= 2.3D-17, -5.6D-19, 1.3D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.353519 1 As s 24 -1.807402 1 As dxx - 27 -1.807402 1 As dyy 29 -1.807402 1 As dzz - 4 0.850314 1 As s 3 -0.583772 1 As s - 2 0.187884 1 As s 18 -0.164592 1 As dxx - 21 -0.164592 1 As dyy 23 -0.164592 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.035240D+01 - MO Center= -3.9D-17, 5.7D-17, -7.8D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.815048 1 As py 6 -0.563393 1 As px - - Vector 6 Occ=1.000000D+00 E=-8.148490D+00 - MO Center= -2.7D-17, 4.8D-17, -8.2D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.161910 1 As s 2 -0.485735 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.996555D+00 - MO Center= 6.6D-17, 5.8D-16, -2.6D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.032450 1 As py 7 0.413173 1 As py - 11 -0.310093 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.996555D+00 - MO Center= 8.1D-17, 8.6D-17, 2.8D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.038931 1 As pz 8 0.415766 1 As pz - 10 0.313967 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.996555D+00 - MO Center= -9.7D-17, -5.9D-17, 3.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.077898 1 As px 6 0.431360 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.206859D+00 - MO Center= 1.0D-17, -2.2D-17, -8.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.368465 1 As dxz 22 -0.771565 1 As dyz - 19 0.698314 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-2.206859D+00 - MO Center= -3.3D-17, -3.0D-17, 1.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.999346 1 As dxz 22 0.962522 1 As dyz - 19 -0.779036 1 As dxy 18 0.377811 1 As dxx - 21 -0.245464 1 As dyy - - Vector 12 Occ=1.000000D+00 E=-2.206859D+00 - MO Center= 1.9D-16, -1.4D-16, 2.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.080811 1 As dxy 18 0.719853 1 As dxx - 21 -0.510859 1 As dyy 22 0.283336 1 As dyz - 20 -0.280962 1 As dxz 23 -0.208994 1 As dzz - - Vector 13 Occ=1.000000D+00 E=-2.206859D+00 - MO Center= -1.9D-16, -9.2D-17, -1.3D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.166580 1 As dyz 19 0.842796 1 As dxy - 18 -0.514635 1 As dxx 21 0.402904 1 As dyy - 20 0.150049 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-2.206859D+00 - MO Center= -1.4D-17, -1.9D-16, -1.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.956383 1 As dzz 21 -0.712003 1 As dyy - 18 -0.244380 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-6.221780D-01 - MO Center= 4.0D-16, -1.1D-15, 7.2D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.589369 1 As s 5 0.504576 1 As s - 3 -0.414468 1 As s - - Vector 16 Occ=0.000000D+00 E=-2.103310D-02 - MO Center= -1.6D-16, -1.5D-16, 4.9D-16, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.526572 1 As px 12 -0.411795 1 As px - 17 0.345493 1 As pz 14 -0.270186 1 As pz - 9 0.190424 1 As px - - Vector 17 Occ=0.000000D+00 E=-2.103310D-02 - MO Center= 3.9D-16, 1.5D-15, 6.2D-16, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.613473 1 As py 13 -0.479754 1 As py - 10 0.221849 1 As py - - Vector 18 Occ=0.000000D+00 E=-2.103310D-02 - MO Center= -6.4D-16, 2.4D-16, 2.0D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.524910 1 As pz 14 -0.410496 1 As pz - 15 -0.325286 1 As px 12 0.254383 1 As px - 11 0.189823 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.828890D-01 - MO Center= 2.2D-15, 2.4D-15, 1.9D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.283369 1 As s 4 -1.711207 1 As s - 24 -0.686965 1 As dxx 27 -0.686965 1 As dyy - 29 -0.686965 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.213585D-01 - MO Center= 9.9D-16, -2.4D-15, -2.0D-14, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.294351 1 As pz 17 1.145348 1 As pz - 11 -0.379223 1 As pz 13 0.161956 1 As py - - Vector 21 Occ=0.000000D+00 E= 3.213585D-01 - MO Center= -2.9D-15, 1.0D-15, -3.4D-16, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.239224 1 As px 15 1.096568 1 As px - 13 -0.396026 1 As py 9 -0.363072 1 As px - 16 -0.350436 1 As py - - Vector 22 Occ=0.000000D+00 E= 3.213585D-01 - MO Center= -4.2D-16, -1.3D-15, 2.4D-16, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.234527 1 As py 16 1.092411 1 As py - 12 0.407304 1 As px 10 -0.361696 1 As py - 15 0.360417 1 As px - - Vector 23 Occ=0.000000D+00 E= 5.959996D-01 - MO Center= 1.3D-17, 1.5D-16, -1.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.597972 1 As dxy 29 0.417125 1 As dzz - 19 -0.360920 1 As dxy 24 -0.306910 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 5.959996D-01 - MO Center= -3.0D-16, -2.2D-16, -8.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.902562 1 As dzz 25 -0.744445 1 As dxy - 24 -0.625529 1 As dxx 27 -0.277032 1 As dyy - 23 -0.203854 1 As dzz 19 0.168141 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 5.959996D-01 - MO Center= -1.0D-16, -3.9D-16, -1.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.760819 1 As dyz 22 -0.397701 1 As dyz - 25 0.152078 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 5.959996D-01 - MO Center= 5.3D-16, 2.1D-17, -7.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.766755 1 As dxz 20 -0.399042 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 5.959996D-01 - MO Center= 8.0D-17, -5.8D-16, -7.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.976165 1 As dyy 24 -0.746126 1 As dxx - 29 -0.230039 1 As dzz 21 -0.220478 1 As dyy - 18 0.168521 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.402176D+00 - MO Center= 7.4D-17, -1.7D-16, -6.5D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.271791 1 As s 24 -1.793026 1 As dxx - 27 -1.793026 1 As dyy 29 -1.793026 1 As dzz - 4 0.891465 1 As s 3 -0.566874 1 As s - 2 0.191348 1 As s 18 -0.169474 1 As dxx - 21 -0.169474 1 As dyy 23 -0.169474 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 7 8 9 10 - overlap 1.000 1.000 0.963 0.714 0.746 1.000 0.982 0.993 0.976 0.732 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 18 17 16 20 22 - overlap 0.727 0.718 0.755 0.995 1.000 0.864 0.751 0.660 0.952 0.888 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 19 24 23 26 25 27 28 29 - overlap 0.893 1.000 0.796 0.744 0.881 0.817 0.762 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7508 (Exact = 3.7500) - - - Task times cpu: 7.3s wall: 7.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN5 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 264.5 - Time prior to 1st pass: 264.5 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2236.6067263559 -2.24D+03 1.31D-02 2.41D-02 265.6 - 3.01D-03 6.17D-03 - d= 0,ls=0.0,diis 2 -2236.6271044111 -2.04D-02 2.57D-03 2.12D-03 266.7 - 1.59D-03 9.00D-04 - d= 0,ls=0.0,diis 3 -2236.6283267433 -1.22D-03 1.39D-03 1.53D-04 267.8 - 1.02D-03 8.51D-05 - d= 0,ls=0.0,diis 4 -2236.6285252232 -1.98D-04 1.86D-04 1.85D-06 268.9 - 2.92D-04 6.18D-06 - d= 0,ls=0.0,diis 5 -2236.6285315284 -6.31D-06 2.26D-05 6.45D-08 270.1 - 4.18D-05 1.19D-07 - d= 0,ls=0.0,diis 6 -2236.6285316409 -1.12D-07 2.21D-06 9.50D-10 271.2 - 5.38D-07 4.50D-11 - - - Total DFT energy = -2236.628531640880 - One electron energy = -3112.738805745021 - Coulomb energy = 960.335131033477 - Exchange-Corr. energy = -84.224856929336 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000008882 - - Total iterative time = 6.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.036256D+01 - MO Center= 2.6D-17, 6.3D-18, 2.2D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.918293 1 As py 6 0.340179 1 As px - 8 -0.163194 1 As pz - - Vector 6 Occ=1.000000D+00 E=-8.165252D+00 - MO Center= -1.6D-16, -9.2D-17, 1.7D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.164061 1 As s 2 -0.485518 1 As s - - Vector 7 Occ=1.000000D+00 E=-6.019235D+00 - MO Center= -1.1D-16, -1.9D-17, -1.4D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.075184 1 As py 7 0.430193 1 As py - - Vector 8 Occ=1.000000D+00 E=-6.019235D+00 - MO Center= -1.3D-16, 1.3D-17, -2.2D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.020203 1 As px 6 0.408195 1 As px - 11 0.370110 1 As pz - - Vector 9 Occ=1.000000D+00 E=-6.019235D+00 - MO Center= -1.4D-16, 1.0D-16, -4.1D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.012084 1 As pz 8 0.404946 1 As pz - 9 -0.363702 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.219422D+00 - MO Center= 1.2D-16, -2.2D-17, 3.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.641025 1 As dxz 22 -0.221607 1 As dyz - 21 0.218269 1 As dyy 18 -0.203013 1 As dxx - 19 0.198591 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-2.219422D+00 - MO Center= -1.0D-17, -5.0D-17, 7.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.675490 1 As dyz 20 0.249557 1 As dxz - 19 -0.219385 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-2.219422D+00 - MO Center= 1.6D-16, -4.6D-17, 4.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.441826 1 As dxy 21 0.470420 1 As dyy - 20 -0.357108 1 As dxz 18 -0.339469 1 As dxx - 22 0.214319 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-2.219422D+00 - MO Center= 1.0D-17, 1.1D-16, 3.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.835100 1 As dxy 18 0.805950 1 As dxx - 21 -0.647050 1 As dyy 20 0.272242 1 As dxz - 23 -0.158900 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-2.219422D+00 - MO Center= -1.4D-17, 4.3D-17, 1.6D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.964328 1 As dzz 21 -0.543564 1 As dyy - 18 -0.420764 1 As dxx 19 0.309620 1 As dxy - 22 0.236971 1 As dyz - - Vector 15 Occ=1.000000D+00 E=-8.573131D-01 - MO Center= 7.6D-16, 5.6D-16, 1.2D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.613291 1 As s 5 0.424242 1 As s - 3 -0.399554 1 As s - - Vector 16 Occ=1.000000D+00 E=-4.020185D-01 - MO Center= -3.1D-15, -3.7D-16, 8.0D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.812595 1 As px 9 -0.315191 1 As px - 15 -0.264300 1 As px 13 -0.205378 1 As py - - Vector 17 Occ=1.000000D+00 E=-4.020185D-01 - MO Center= 1.9D-16, -3.4D-16, 7.0D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.806954 1 As pz 11 -0.313003 1 As pz - 17 -0.262465 1 As pz 13 -0.190549 1 As py - 12 -0.182515 1 As px - - Vector 18 Occ=1.000000D+00 E=-4.020185D-01 - MO Center= 3.0D-16, -2.2D-15, -2.7D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.801440 1 As py 10 -0.310865 1 As py - 16 -0.260671 1 As py 14 0.226531 1 As pz - 12 0.164842 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.713149D-01 - MO Center= -8.5D-15, -4.5D-14, 2.1D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.257816 1 As pz 14 1.082898 1 As pz - 11 -0.293424 1 As pz 16 -0.277994 1 As py - 13 -0.239335 1 As py - - Vector 20 Occ=0.000000D+00 E= 2.713149D-01 - MO Center= 4.2D-13, -4.0D-14, 8.3D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.283094 1 As px 12 1.104661 1 As px - 9 -0.299321 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.713149D-01 - MO Center= 3.1D-14, 3.4D-13, 7.6D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.252885 1 As py 13 1.078653 1 As py - 10 -0.292274 1 As py 17 0.281627 1 As pz - 14 0.242462 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.726713D-01 - MO Center= -4.4D-13, -2.5D-13, -2.9D-13, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.209374 1 As s 4 -1.722965 1 As s - 24 -0.642311 1 As dxx 27 -0.642311 1 As dyy - 29 -0.642311 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.986812D-01 - MO Center= 2.0D-16, 1.4D-16, -2.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.221797 1 As dxz 27 0.707478 1 As dyy - 24 -0.482007 1 As dxx 20 -0.287342 1 As dxz - 25 -0.264255 1 As dxy 29 -0.225471 1 As dzz - 21 -0.166385 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 4.986812D-01 - MO Center= -9.0D-16, 1.5D-16, -1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.807613 1 As dxy 29 0.774027 1 As dzz - 26 0.705503 1 As dxz 27 -0.439505 1 As dyy - 28 0.414313 1 As dyz 24 -0.334522 1 As dxx - 19 -0.189935 1 As dxy 23 -0.182036 1 As dzz - 20 -0.165920 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 4.986812D-01 - MO Center= 1.6D-17, 1.8D-16, 1.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.445784 1 As dxy 28 -0.609717 1 As dyz - 29 -0.454606 1 As dzz 19 -0.340020 1 As dxy - 24 0.288976 1 As dxx 26 0.180951 1 As dxz - 27 0.165629 1 As dyy - - Vector 26 Occ=0.000000D+00 E= 4.986812D-01 - MO Center= 6.7D-16, 4.1D-16, -4.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.598071 1 As dyz 29 -0.394207 1 As dzz - 22 -0.375835 1 As dyz 25 0.287262 1 As dxy - 24 0.279907 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 4.986812D-01 - MO Center= 1.1D-15, -2.7D-16, 5.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.052001 1 As dxz 24 0.732969 1 As dxx - 27 -0.556010 1 As dyy 25 -0.484895 1 As dxy - 20 -0.247410 1 As dxz 28 -0.181004 1 As dyz - 29 -0.176959 1 As dzz 18 -0.172380 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.384797D+00 - MO Center= 3.5D-17, -4.2D-17, 1.4D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.353442 1 As s 24 -1.807390 1 As dxx - 27 -1.807390 1 As dyy 29 -1.807390 1 As dzz - 4 0.850318 1 As s 3 -0.583757 1 As s - 2 0.187879 1 As s 18 -0.164588 1 As dxx - 21 -0.164588 1 As dyy 23 -0.164588 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.035246D+01 - MO Center= -2.6D-17, -2.1D-17, -4.4D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.730123 1 As pz 7 0.621991 1 As py - 6 0.256113 1 As px - - Vector 6 Occ=1.000000D+00 E=-8.148538D+00 - MO Center= 1.4D-16, 7.7D-17, -5.9D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.161907 1 As s 2 -0.485734 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.996604D+00 - MO Center= 1.0D-16, -1.6D-16, 1.2D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.958180 1 As pz 10 0.486478 1 As py - 8 0.383451 1 As pz 7 0.194682 1 As py - 9 0.153044 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.996604D+00 - MO Center= 1.5D-16, 2.5D-16, -1.2D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.967274 1 As py 11 -0.465313 1 As pz - 7 0.387090 1 As py 8 -0.186212 1 As pz - 9 -0.161421 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.996604D+00 - MO Center= 2.0D-16, -8.3D-17, 1.9D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.062409 1 As px 6 0.425162 1 As px - 11 -0.208728 1 As pz - - Vector 10 Occ=1.000000D+00 E=-2.206926D+00 - MO Center= -3.3D-17, -1.9D-16, 1.6D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.687214 1 As dyz 19 -0.329769 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-2.206926D+00 - MO Center= -1.3D-16, -2.9D-18, 1.2D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.717664 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-2.206926D+00 - MO Center= -2.0D-16, -1.9D-16, -7.7D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.891421 1 As dxx 21 -0.827556 1 As dyy - - Vector 13 Occ=1.000000D+00 E=-2.206926D+00 - MO Center= -2.1D-16, 1.2D-16, -3.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.686985 1 As dxy 22 0.337306 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-2.206926D+00 - MO Center= -1.8D-16, 5.2D-17, -3.6D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.991702 1 As dzz 21 -0.551887 1 As dyy - 18 -0.439815 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-6.225827D-01 - MO Center= 7.0D-16, -4.1D-16, -5.2D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.589868 1 As s 5 0.503313 1 As s - 3 -0.414336 1 As s - - Vector 16 Occ=0.000000D+00 E=-2.100552D-02 - MO Center= 1.2D-15, 8.0D-16, -3.8D-17, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.545240 1 As py 13 -0.429632 1 As py - 17 -0.299716 1 As pz 14 0.236167 1 As pz - 10 0.198351 1 As py - - Vector 17 Occ=0.000000D+00 E=-2.100552D-02 - MO Center= 1.1D-15, 1.7D-16, 3.8D-16, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.592090 1 As px 12 -0.466548 1 As px - 17 0.220403 1 As pz 9 0.215395 1 As px - 14 -0.173671 1 As pz - - Vector 18 Occ=0.000000D+00 E=-2.100552D-02 - MO Center= 1.5D-17, 1.3D-15, 1.8D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.510632 1 As pz 14 -0.402362 1 As pz - 16 0.319158 1 As py 13 -0.251486 1 As py - 15 -0.191168 1 As px 11 0.185761 1 As pz - 12 0.150635 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.832193D-01 - MO Center= 1.2D-14, 2.9D-15, 3.7D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.282499 1 As s 4 -1.711358 1 As s - 24 -0.686390 1 As dxx 27 -0.686390 1 As dyy - 29 -0.686390 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.217062D-01 - MO Center= -3.3D-16, -6.6D-16, -5.4D-15, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.288889 1 As pz 17 1.142311 1 As pz - 11 -0.377488 1 As pz 13 0.174054 1 As py - 16 0.154260 1 As py - - Vector 21 Occ=0.000000D+00 E= 3.217062D-01 - MO Center= -5.9D-15, -7.4D-15, 1.6D-15, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.011650 1 As py 16 0.896601 1 As py - 12 0.798799 1 As px 15 0.707957 1 As px - 10 -0.296291 1 As py 9 -0.233951 1 As px - 14 -0.208336 1 As pz 17 -0.184643 1 As pz - - Vector 22 Occ=0.000000D+00 E= 3.217062D-01 - MO Center= -5.9D-15, 4.3D-15, 1.6D-17, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.026376 1 As px 15 0.909653 1 As px - 13 -0.806963 1 As py 16 -0.715192 1 As py - 9 -0.300604 1 As px 10 0.236342 1 As py - - Vector 23 Occ=0.000000D+00 E= 5.956375D-01 - MO Center= -2.7D-16, 6.0D-17, 9.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.853726 1 As dyy 24 -0.748976 1 As dxx - 26 0.724531 1 As dxz 21 -0.192843 1 As dyy - 18 0.169182 1 As dxx 20 -0.163660 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 5.956375D-01 - MO Center= -6.7D-16, -1.6D-16, -6.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.369033 1 As dxz 29 0.576294 1 As dzz - 27 -0.542221 1 As dyy 20 -0.309243 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 5.956375D-01 - MO Center= -1.6D-16, -2.5D-16, -4.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.095955 1 As dyz 26 -0.676191 1 As dxz - 29 0.609574 1 As dzz 24 -0.491679 1 As dxx - 25 -0.467643 1 As dxy 22 -0.247559 1 As dyz - 20 0.152741 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 5.956375D-01 - MO Center= -1.2D-15, 3.5D-16, -2.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.697416 1 As dxy 19 -0.383419 1 As dxy - 29 0.228206 1 As dzz 26 -0.214420 1 As dxz - 24 -0.188987 1 As dxx 28 0.160126 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 5.956375D-01 - MO Center= -5.9D-16, -3.5D-16, -7.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.377548 1 As dyz 29 -0.526391 1 As dzz - 26 0.478636 1 As dxz 24 0.451933 1 As dxx - 22 -0.311166 1 As dyz 25 0.176126 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.402151D+00 - MO Center= -3.3D-19, -4.4D-17, -1.6D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.272791 1 As s 24 -1.793209 1 As dxx - 27 -1.793209 1 As dyy 29 -1.793209 1 As dzz - 4 0.890929 1 As s 3 -0.567097 1 As s - 2 0.191303 1 As s 18 -0.169405 1 As dxx - 21 -0.169405 1 As dyy 23 -0.169405 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 8 9 7 11 - overlap 1.000 1.000 0.800 0.967 0.816 1.000 0.924 0.853 0.837 0.946 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 13 12 14 15 17 18 16 20 22 - overlap 0.964 0.839 0.857 0.973 1.000 0.912 0.690 0.692 0.892 0.807 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 19 23 24 25 27 24 28 29 - overlap 0.740 1.000 0.915 0.754 0.749 0.939 0.572 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7508 (Exact = 3.7500) - - - Task times cpu: 7.3s wall: 7.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PW91 LDA Correlation (JP Perdew, Y Wang, Phys.Rev.B 45, 13244 (1992) doi:10.1103/PhysRevB.45.13244) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 271.8 - Time prior to 1st pass: 271.8 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2236.5927096311 -2.24D+03 1.31D-02 2.40D-02 272.9 - 3.01D-03 6.11D-03 - d= 0,ls=0.0,diis 2 -2236.6129958129 -2.03D-02 2.56D-03 2.11D-03 274.0 - 1.58D-03 8.96D-04 - d= 0,ls=0.0,diis 3 -2236.6142137871 -1.22D-03 1.39D-03 1.53D-04 275.1 - 1.03D-03 8.54D-05 - d= 0,ls=0.0,diis 4 -2236.6144127108 -1.99D-04 1.89D-04 1.89D-06 276.2 - 2.99D-04 6.32D-06 - d= 0,ls=0.0,diis 5 -2236.6144192037 -6.49D-06 2.30D-05 6.62D-08 277.4 - 4.30D-05 1.22D-07 - d= 0,ls=0.0,diis 6 -2236.6144193206 -1.17D-07 2.24D-06 9.73D-10 278.5 - 5.37D-07 4.67D-11 - - - Total DFT energy = -2236.614419320595 - One electron energy = -3112.730595784210 - Coulomb energy = 960.326543385120 - Exchange-Corr. energy = -84.210366921506 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000008899 - - Total iterative time = 6.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.036243D+01 - MO Center= 2.3D-17, 4.2D-17, -3.0D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.947538 1 As py 6 0.296263 1 As px - - Vector 6 Occ=1.000000D+00 E=-8.164989D+00 - MO Center= -3.2D-17, -1.3D-17, 5.2D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.164056 1 As s 2 -0.485518 1 As s - - Vector 7 Occ=1.000000D+00 E=-6.018972D+00 - MO Center= -1.4D-16, 4.7D-17, -3.5D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.969454 1 As pz 10 -0.484716 1 As py - 8 0.387889 1 As pz 7 -0.193940 1 As py - - Vector 8 Occ=1.000000D+00 E=-6.018972D+00 - MO Center= -1.6D-16, -1.3D-16, -5.5D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.967665 1 As py 11 0.476209 1 As pz - 7 0.387173 1 As py 8 0.190536 1 As pz - - Vector 9 Occ=1.000000D+00 E=-6.018972D+00 - MO Center= 6.3D-17, 1.9D-16, -2.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.076833 1 As px 6 0.430853 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.219160D+00 - MO Center= 5.8D-17, 5.0D-17, 1.0D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.985784 1 As dzz 18 -0.583017 1 As dxx - 21 -0.402767 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-2.219160D+00 - MO Center= 7.1D-17, -3.5D-17, -6.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.295247 1 As dyz 20 -0.991546 1 As dxz - 19 -0.457987 1 As dxy 18 0.161681 1 As dxx - - Vector 12 Occ=1.000000D+00 E=-2.219160D+00 - MO Center= 1.7D-17, -3.5D-17, -1.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.204704 1 As dxz 22 0.990364 1 As dyz - 21 0.378597 1 As dyy 18 -0.297148 1 As dxx - 19 -0.225890 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-2.219160D+00 - MO Center= -4.7D-17, -8.3D-17, -1.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.814518 1 As dyy 18 -0.729469 1 As dxx - 20 -0.716569 1 As dxz 22 -0.201480 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-2.219160D+00 - MO Center= 9.2D-17, -8.2D-17, 2.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.642171 1 As dxy 22 0.500965 1 As dyz - - Vector 15 Occ=1.000000D+00 E=-8.569702D-01 - MO Center= 2.1D-16, 5.7D-16, 8.2D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.613150 1 As s 5 0.424512 1 As s - 3 -0.399577 1 As s - - Vector 16 Occ=1.000000D+00 E=-4.017131D-01 - MO Center= -3.4D-16, -1.8D-15, 4.6D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.800319 1 As py 10 -0.310453 1 As py - 16 -0.260618 1 As py 14 -0.212257 1 As pz - 12 -0.186692 1 As px - - Vector 17 Occ=1.000000D+00 E=-4.017131D-01 - MO Center= -6.4D-16, -7.5D-17, 1.8D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.824295 1 As px 9 -0.319754 1 As px - 15 -0.268426 1 As px 13 0.200175 1 As py - - Vector 18 Occ=1.000000D+00 E=-4.017131D-01 - MO Center= 2.4D-16, -2.8D-16, -1.7D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.821267 1 As pz 11 -0.318579 1 As pz - 17 -0.267440 1 As pz 13 0.199592 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.714789D-01 - MO Center= 1.6D-15, 2.4D-14, -1.3D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.284430 1 As py 13 1.106028 1 As py - 10 -0.299710 1 As py - - Vector 20 Occ=0.000000D+00 E= 2.714789D-01 - MO Center= -1.9D-13, 2.2D-14, 1.8D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.931833 1 As px 17 -0.884034 1 As pz - 12 0.802405 1 As px 14 -0.761245 1 As pz - 9 -0.217435 1 As px 11 0.206281 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.714789D-01 - MO Center= 1.1D-13, -1.2D-15, 1.1D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.935714 1 As pz 15 0.886743 1 As px - 14 0.805747 1 As pz 12 0.763578 1 As px - 11 -0.218341 1 As pz 9 -0.206914 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.728369D-01 - MO Center= 8.1D-14, -4.6D-14, -3.0D-13, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.209503 1 As s 4 -1.722967 1 As s - 24 -0.642403 1 As dxx 27 -0.642403 1 As dyy - 29 -0.642403 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.989742D-01 - MO Center= 5.0D-16, 6.2D-16, -1.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.689065 1 As dxy 26 -0.437160 1 As dxz - 19 -0.397225 1 As dxy 28 -0.293046 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 4.989742D-01 - MO Center= -7.6D-17, 5.4D-17, 5.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.683538 1 As dxz 20 -0.395925 1 As dxz - 28 -0.387853 1 As dyz 25 0.368377 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 4.989742D-01 - MO Center= -1.4D-16, 7.4D-16, -1.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.700065 1 As dyz 22 -0.399812 1 As dyz - 25 0.375677 1 As dxy 26 0.311219 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 4.989742D-01 - MO Center= -3.2D-16, 2.8D-16, 1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.964744 1 As dzz 24 -0.768730 1 As dxx - 23 -0.226883 1 As dzz 27 -0.196014 1 As dyy - 18 0.180786 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 4.989742D-01 - MO Center= -5.7D-16, 2.0D-15, 4.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 1.002295 1 As dyy 24 -0.670395 1 As dxx - 29 -0.331901 1 As dzz 21 -0.235714 1 As dyy - 18 0.157660 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.385039D+00 - MO Center= 2.7D-17, 5.3D-17, 9.6D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.353295 1 As s 24 -1.807365 1 As dxx - 27 -1.807365 1 As dyy 29 -1.807365 1 As dzz - 4 0.850409 1 As s 3 -0.583719 1 As s - 2 0.187888 1 As s 18 -0.164603 1 As dxx - 21 -0.164603 1 As dyy 23 -0.164603 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.035233D+01 - MO Center= 1.1D-17, -7.1D-18, -8.4D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.867683 1 As py 8 0.476536 1 As pz - - Vector 6 Occ=1.000000D+00 E=-8.148274D+00 - MO Center= 2.5D-17, 1.5D-16, 1.1D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.161897 1 As s 2 -0.485733 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.996348D+00 - MO Center= 7.6D-17, -4.5D-16, 5.0D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.047461 1 As py 7 0.419179 1 As py - 11 0.277673 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.996348D+00 - MO Center= 8.4D-17, -1.4D-16, -1.7D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.067855 1 As px 6 0.427341 1 As px - 11 -0.162643 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.996348D+00 - MO Center= -1.0D-16, -2.6D-17, -4.2D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.036644 1 As pz 8 0.414851 1 As pz - 10 -0.263806 1 As py 9 0.184286 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.206691D+00 - MO Center= 6.4D-18, 9.1D-20, 1.4D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.986757 1 As dzz 18 -0.601276 1 As dxx - 21 -0.385481 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-2.206691D+00 - MO Center= -9.5D-18, 3.5D-17, 3.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.941754 1 As dxy 22 -0.896894 1 As dyz - 20 0.873107 1 As dxz 21 0.387247 1 As dyy - 18 -0.325411 1 As dxx - - Vector 12 Occ=1.000000D+00 E=-2.206691D+00 - MO Center= 9.3D-17, 1.3D-16, 5.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.821988 1 As dyy 18 -0.708385 1 As dxx - 19 -0.663929 1 As dxy 22 0.292242 1 As dyz - 20 -0.256944 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-2.206691D+00 - MO Center= -1.1D-16, 5.1D-18, -1.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.284795 1 As dyz 19 1.123783 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-2.206691D+00 - MO Center= 3.5D-17, -3.6D-17, 5.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.461100 1 As dxz 22 0.657445 1 As dyz - 19 -0.617151 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-6.227960D-01 - MO Center= -3.3D-17, 1.2D-16, 3.2D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.589911 1 As s 5 0.502679 1 As s - 3 -0.414212 1 As s - - Vector 16 Occ=0.000000D+00 E=-2.105284D-02 - MO Center= -7.9D-17, 2.6D-16, -1.1D-16, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.420334 1 As py 15 0.373023 1 As px - 13 -0.332582 1 As py 12 -0.295148 1 As px - 17 0.286302 1 As pz 14 -0.226532 1 As pz - 10 0.153413 1 As py - - Vector 17 Occ=0.000000D+00 E=-2.105284D-02 - MO Center= -1.5D-16, 1.9D-16, 1.4D-16, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.472581 1 As px 17 -0.387752 1 As pz - 12 -0.373922 1 As px 14 0.306802 1 As pz - 9 0.172481 1 As px 16 -0.155280 1 As py - - Vector 18 Occ=0.000000D+00 E=-2.105284D-02 - MO Center= -8.7D-17, -1.1D-16, 3.4D-16, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.443850 1 As py 17 -0.406787 1 As pz - 13 -0.351189 1 As py 14 0.321863 1 As pz - 15 -0.187928 1 As px 10 0.161995 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.833936D-01 - MO Center= -2.3D-15, 1.7D-15, 4.1D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.281942 1 As s 4 -1.711524 1 As s - 24 -0.686055 1 As dxx 27 -0.686055 1 As dyy - 29 -0.686055 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.219364D-01 - MO Center= 1.8D-15, -3.2D-15, -7.6D-16, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.086392 1 As py 16 0.963672 1 As py - 12 -0.663582 1 As px 15 -0.588623 1 As px - 10 -0.318121 1 As py 14 0.288313 1 As pz - 17 0.255744 1 As pz 9 0.194313 1 As px - - Vector 21 Occ=0.000000D+00 E= 3.219364D-01 - MO Center= 1.0D-15, 1.6D-15, -3.3D-15, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.158366 1 As pz 17 1.027516 1 As pz - 13 -0.506078 1 As py 16 -0.448911 1 As py - 11 -0.339197 1 As pz 12 -0.325246 1 As px - 15 -0.288506 1 As px - - Vector 22 Occ=0.000000D+00 E= 3.219364D-01 - MO Center= -3.3D-16, -1.8D-16, -2.9D-17, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.075912 1 As px 15 0.954376 1 As px - 14 0.527992 1 As pz 13 0.517059 1 As py - 17 0.468350 1 As pz 16 0.458652 1 As py - 9 -0.315053 1 As px 11 -0.154609 1 As pz - 10 -0.151407 1 As py - - Vector 23 Occ=0.000000D+00 E= 5.953392D-01 - MO Center= -5.4D-16, 1.2D-16, -1.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.695392 1 As dxy 28 0.497217 1 As dyz - 19 -0.383008 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 5.953392D-01 - MO Center= 2.5D-16, -9.3D-18, -2.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.766680 1 As dxz 20 -0.399113 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 5.953392D-01 - MO Center= 6.0D-18, 7.4D-17, -5.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.905200 1 As dxx 29 -0.856078 1 As dzz - 18 -0.204495 1 As dxx 23 0.193398 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 5.953392D-01 - MO Center= 1.4D-16, -3.8D-16, 2.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 1.015610 1 As dyy 29 -0.557179 1 As dzz - 24 -0.458431 1 As dxx 21 -0.229438 1 As dyy - 28 -0.160777 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 5.953392D-01 - MO Center= 1.2D-16, 7.6D-17, -8.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.684229 1 As dyz 25 -0.495546 1 As dxy - 22 -0.380487 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.402176D+00 - MO Center= 1.2D-17, -8.3D-18, 5.7D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.273407 1 As s 24 -1.793319 1 As dxx - 27 -1.793319 1 As dyy 29 -1.793319 1 As dzz - 4 0.890688 1 As s 3 -0.567217 1 As s - 2 0.191293 1 As s 18 -0.169388 1 As dxx - 21 -0.169388 1 As dyy 23 -0.169388 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 9 7 8 10 - overlap 1.000 1.000 0.716 0.807 0.810 1.000 0.971 0.966 0.983 0.997 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 14 12 13 15 18 16 17 20 21 - overlap 0.898 0.827 0.847 0.843 1.000 0.854 0.717 0.692 0.751 0.725 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 23 24 27 25 26 28 29 - overlap 0.823 1.000 0.882 0.955 0.857 0.968 0.967 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7508 (Exact = 3.7500) - - - Task times cpu: 7.3s wall: 7.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B97 Correlation (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 279.1 - Time prior to 1st pass: 279.1 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.8173354388 -2.24D+03 1.33D-02 2.42D-02 280.4 - 2.33D-03 5.08D-03 - d= 0,ls=0.0,diis 2 -2235.8382527875 -2.09D-02 2.98D-03 2.27D-03 281.6 - 2.02D-03 1.14D-03 - d= 0,ls=0.0,diis 3 -2235.8398700978 -1.62D-03 1.59D-03 1.78D-04 282.9 - 1.43D-03 1.19D-04 - d= 0,ls=0.0,diis 4 -2235.8401354791 -2.65D-04 2.20D-04 2.56D-06 284.1 - 4.70D-04 8.27D-06 - d= 0,ls=0.0,diis 5 -2235.8401444412 -8.96D-06 2.35D-05 7.38D-08 285.4 - 7.32D-05 1.46D-07 - d= 0,ls=0.0,diis 6 -2235.8401445906 -1.49D-07 2.04D-06 8.46D-10 286.7 - 2.13D-06 9.06D-11 - - - Total DFT energy = -2235.840144590581 - One electron energy = -3112.636299742443 - Coulomb energy = 960.228432725542 - Exchange-Corr. energy = -83.432277573680 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000008476 - - Total iterative time = 7.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.034682D+01 - MO Center= 1.2D-17, -5.6D-17, -7.6D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.958644 1 As py 6 0.196203 1 As px - 8 -0.167435 1 As pz - - Vector 6 Occ=1.000000D+00 E=-8.144142D+00 - MO Center= -6.7D-17, -5.6D-17, 4.6D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.160777 1 As s 2 -0.485855 1 As s - - Vector 7 Occ=1.000000D+00 E=-6.000438D+00 - MO Center= -1.9D-16, 2.6D-16, -1.2D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.882336 1 As py 11 -0.518560 1 As pz - 9 -0.361490 1 As px 7 0.353116 1 As py - 8 -0.207531 1 As pz - - Vector 8 Occ=1.000000D+00 E=-6.000438D+00 - MO Center= -8.5D-17, 2.0D-16, -1.7D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.935640 1 As pz 10 0.550158 1 As py - 8 0.374449 1 As pz 7 0.220176 1 As py - - Vector 9 Occ=1.000000D+00 E=-6.000438D+00 - MO Center= 3.2D-17, 7.9D-17, -7.7D-19, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.023436 1 As px 6 0.409585 1 As px - 10 0.311298 1 As py 11 -0.183764 1 As pz - - Vector 10 Occ=1.000000D+00 E=-2.205265D+00 - MO Center= -4.4D-17, -1.0D-16, 1.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.656032 1 As dyz 19 -0.285573 1 As dxy - 18 0.209982 1 As dxx - - Vector 11 Occ=1.000000D+00 E=-2.205265D+00 - MO Center= 6.4D-17, -1.9D-17, -2.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.958505 1 As dxx 21 -0.520118 1 As dyy - 23 -0.438387 1 As dzz 22 -0.386988 1 As dyz - 20 -0.192675 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-2.205265D+00 - MO Center= -4.3D-18, 4.0D-17, -1.3D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.698914 1 As dxz 19 -0.189136 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-2.205265D+00 - MO Center= 1.6D-16, -1.7D-16, 3.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.430929 1 As dxy 21 -0.487115 1 As dyy - 23 0.425607 1 As dzz 22 0.233641 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-2.205265D+00 - MO Center= -2.9D-17, -4.8D-17, 3.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.885932 1 As dxy 23 -0.774913 1 As dzz - 21 0.679187 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-8.482931D-01 - MO Center= -3.8D-16, 6.8D-16, -4.1D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.614471 1 As s 5 0.414119 1 As s - 3 -0.396327 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.931299D-01 - MO Center= -5.6D-16, 6.5D-16, 4.8D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.768018 1 As pz 12 -0.318582 1 As px - 11 -0.297538 1 As pz 17 -0.242459 1 As pz - 13 -0.196956 1 As py - - Vector 17 Occ=1.000000D+00 E=-3.931299D-01 - MO Center= -8.7D-16, 2.9D-17, -1.2D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.830794 1 As py 10 -0.321858 1 As py - 16 -0.262277 1 As py 14 0.168563 1 As pz - - Vector 18 Occ=1.000000D+00 E=-3.931299D-01 - MO Center= 6.0D-16, 1.6D-15, -7.0D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.785582 1 As px 14 0.334474 1 As pz - 9 -0.304342 1 As px 15 -0.248004 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.846984D-01 - MO Center= -6.0D-15, 4.1D-15, -3.8D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.268129 1 As pz 14 1.086492 1 As pz - 11 -0.294093 1 As pz 15 0.200667 1 As px - 12 0.171925 1 As px - - Vector 20 Occ=0.000000D+00 E= 2.846984D-01 - MO Center= 2.9D-14, 5.8D-14, 1.8D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.157991 1 As py 13 0.992129 1 As py - 15 0.568995 1 As px 12 0.487497 1 As px - 10 -0.268550 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.846984D-01 - MO Center= -6.8D-14, 3.4D-14, 1.4D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.140854 1 As px 12 0.977448 1 As px - 16 -0.554505 1 As py 13 -0.475082 1 As py - 9 -0.264576 1 As px 17 -0.237797 1 As pz - 14 -0.203737 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.877742D-01 - MO Center= 4.6D-14, -9.4D-14, 2.3D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.206899 1 As s 4 -1.723509 1 As s - 24 -0.640591 1 As dxx 27 -0.640591 1 As dyy - 29 -0.640591 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 5.064423D-01 - MO Center= -1.2D-17, 2.3D-16, 3.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -0.887741 1 As dzz 27 0.874460 1 As dyy - 23 0.209050 1 As dzz 21 -0.205922 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 5.064423D-01 - MO Center= 1.5D-15, -1.6D-15, 9.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.529723 1 As dxy 24 -0.479114 1 As dxx - 19 -0.360227 1 As dxy 26 -0.305528 1 As dxz - 27 0.278829 1 As dyy 29 0.200285 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 5.064423D-01 - MO Center= -4.7D-16, -1.6D-15, 3.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.654051 1 As dyz 22 -0.389504 1 As dyz - 25 0.346187 1 As dxy 24 0.275008 1 As dxx - 27 -0.194212 1 As dyy 26 0.185638 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 5.064423D-01 - MO Center= 2.2D-17, 1.3D-16, -6.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.683606 1 As dxz 20 -0.396464 1 As dxz - 24 -0.311583 1 As dxx 27 0.170694 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 5.064423D-01 - MO Center= -6.8D-16, -7.9D-16, -4.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.813798 1 As dxy 24 0.800546 1 As dxx - 28 -0.610844 1 As dyz 29 -0.434440 1 As dzz - 26 0.408968 1 As dxz 27 -0.366106 1 As dyy - 19 -0.191637 1 As dxy 18 -0.188516 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.396944D+00 - MO Center= -2.2D-17, -6.0D-17, -8.3D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.357041 1 As s 24 -1.808002 1 As dxx - 27 -1.808002 1 As dyy 29 -1.808002 1 As dzz - 4 0.850608 1 As s 3 -0.584008 1 As s - 2 0.188362 1 As s 18 -0.165160 1 As dxx - 21 -0.165160 1 As dyy 23 -0.165160 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.033622D+01 - MO Center= 8.2D-18, -3.6D-18, 1.2D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.908374 1 As px 7 0.301041 1 As py - 8 -0.263993 1 As pz - - Vector 6 Occ=1.000000D+00 E=-8.127337D+00 - MO Center= 7.9D-17, -8.7D-18, -8.8D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.158328 1 As s 2 -0.486063 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.977998D+00 - MO Center= -7.9D-17, 2.5D-16, 3.0D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.779908 1 As pz 10 0.711746 1 As py - 8 0.312184 1 As pz 7 0.284900 1 As py - 9 -0.251052 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.977998D+00 - MO Center= 1.2D-16, 1.2D-16, -1.4D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.814297 1 As px 11 0.608723 1 As pz - 10 -0.379795 1 As py 6 0.325949 1 As px - 8 0.243661 1 As pz 7 -0.152025 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.977998D+00 - MO Center= -9.0D-17, 1.0D-17, 4.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.725975 1 As py 9 0.672131 1 As px - 11 -0.446168 1 As pz 7 0.290595 1 As py - 6 0.269043 1 As px 8 -0.178593 1 As pz - - Vector 10 Occ=1.000000D+00 E=-2.193231D+00 - MO Center= 1.5D-17, 6.1D-16, 1.7D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.967430 1 As dyy 18 -0.659853 1 As dxx - 23 -0.307577 1 As dzz 20 0.169476 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-2.193231D+00 - MO Center= -7.2D-17, -1.5D-16, -1.3D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.527396 1 As dyz 20 0.734296 1 As dxz - 23 0.174164 1 As dzz - - Vector 12 Occ=1.000000D+00 E=-2.193231D+00 - MO Center= 8.6D-17, -4.9D-17, 5.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.879498 1 As dzz 18 -0.686265 1 As dxx - 22 -0.475531 1 As dyz 20 0.374242 1 As dxz - 19 -0.206985 1 As dxy 21 -0.193233 1 As dyy - - Vector 13 Occ=1.000000D+00 E=-2.193231D+00 - MO Center= -2.0D-16, 5.8D-17, -1.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.524201 1 As dxy 20 -0.612524 1 As dxz - 22 0.299629 1 As dyz 23 0.238819 1 As dzz - 18 -0.177295 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-2.193231D+00 - MO Center= 1.7D-16, -9.1D-17, -2.3D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.374592 1 As dxz 19 0.770970 1 As dxy - 22 -0.563076 1 As dyz 18 0.222047 1 As dxx - 23 -0.188146 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-6.131840D-01 - MO Center= 7.6D-17, -8.3D-16, -4.1D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.556487 1 As s 5 0.538094 1 As s - 3 -0.419258 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.422278D-02 - MO Center= -3.4D-16, 3.5D-16, -8.3D-17, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.512580 1 As pz 14 -0.461116 1 As pz - 15 -0.295152 1 As px 12 0.265518 1 As px - 11 0.207372 1 As pz - - Vector 17 Occ=0.000000D+00 E=-1.422278D-02 - MO Center= -3.9D-16, 1.1D-16, -6.5D-16, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.413246 1 As px 12 -0.371755 1 As px - 16 0.320539 1 As py 13 -0.288356 1 As py - 17 0.287366 1 As pz 14 -0.258514 1 As pz - 9 0.167184 1 As px - - Vector 18 Occ=0.000000D+00 E=-1.422278D-02 - MO Center= -5.3D-16, 1.3D-15, -6.0D-16, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.497099 1 As py 13 -0.447189 1 As py - 15 -0.313385 1 As px 12 0.281920 1 As px - 10 0.201109 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.881266D-01 - MO Center= 3.7D-15, 3.1D-16, 3.8D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.218785 1 As s 4 -1.740498 1 As s - 24 -0.655404 1 As dxx 27 -0.655404 1 As dyy - 29 -0.655404 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.619604D-01 - MO Center= 1.8D-16, -1.7D-15, -4.0D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.150284 1 As py 16 1.048205 1 As py - 14 0.557577 1 As pz 17 0.508096 1 As pz - 10 -0.334909 1 As py 12 0.174728 1 As px - 11 -0.162340 1 As pz 15 0.159222 1 As px - - Vector 21 Occ=0.000000D+00 E= 3.619604D-01 - MO Center= 7.2D-17, -4.9D-16, -2.0D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.163478 1 As pz 17 1.060227 1 As pz - 13 -0.551590 1 As py 16 -0.502641 1 As py - 11 -0.338750 1 As pz 10 0.160597 1 As py - - Vector 22 Occ=0.000000D+00 E= 3.619604D-01 - MO Center= -3.5D-15, 4.5D-16, -9.4D-19, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.275697 1 As px 15 1.162488 1 As px - 9 -0.371423 1 As px 13 -0.192797 1 As py - 16 -0.175688 1 As py - - Vector 23 Occ=0.000000D+00 E= 5.948468D-01 - MO Center= 2.5D-16, 6.6D-16, 4.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.662138 1 As dxy 19 -0.375883 1 As dxy - 29 0.313558 1 As dzz 26 0.253750 1 As dxz - 24 -0.185535 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 5.948468D-01 - MO Center= 1.0D-16, -2.2D-16, 8.6D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.698378 1 As dyz 26 -0.480191 1 As dxz - 22 -0.384078 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 5.948468D-01 - MO Center= 1.0D-15, 1.5D-16, 4.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.624387 1 As dxz 28 0.438455 1 As dyz - 20 -0.367346 1 As dxz 29 -0.306297 1 As dzz - 27 0.201650 1 As dyy - - Vector 26 Occ=0.000000D+00 E= 5.948468D-01 - MO Center= 3.3D-16, -5.4D-17, 1.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.990107 1 As dyy 24 -0.596238 1 As dxx - 29 -0.393869 1 As dzz 26 -0.250122 1 As dxz - 21 -0.223907 1 As dyy 25 0.215667 1 As dxy - 28 -0.201250 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 5.948468D-01 - MO Center= 3.2D-18, 2.9D-18, 2.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -0.834183 1 As dzz 24 0.800482 1 As dxx - 25 0.559024 1 As dxy 26 -0.367828 1 As dxz - 23 0.188646 1 As dzz 18 -0.181024 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.422676D+00 - MO Center= -4.5D-17, -1.7D-16, -5.0D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.326339 1 As s 24 -1.803606 1 As dxx - 27 -1.803606 1 As dyy 29 -1.803606 1 As dzz - 4 0.866003 1 As s 3 -0.572743 1 As s - 2 0.189989 1 As s 18 -0.169411 1 As dxx - 21 -0.169411 1 As dyy 23 -0.169411 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 8 7 9 11 - overlap 1.000 1.000 0.731 0.830 0.705 1.000 0.802 0.952 0.845 0.833 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 14 13 12 15 16 18 17 21 20 - overlap 0.699 0.761 0.817 0.654 0.999 0.953 0.812 0.817 0.888 0.840 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 26 23 24 25 27 28 29 - overlap 0.906 0.999 0.759 0.860 0.853 0.840 0.748 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7516 (Exact = 3.7500) - - - Task times cpu: 8.2s wall: 8.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B97-1 Correlation (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 287.3 - Time prior to 1st pass: 287.3 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.7662684842 -2.24D+03 1.34D-02 2.46D-02 288.6 - 2.25D-03 5.14D-03 - d= 0,ls=0.0,diis 2 -2235.7875706965 -2.13D-02 3.07D-03 2.32D-03 289.8 - 2.10D-03 1.20D-03 - d= 0,ls=0.0,diis 3 -2235.7892782546 -1.71D-03 1.62D-03 1.85D-04 291.1 - 1.51D-03 1.27D-04 - d= 0,ls=0.0,diis 4 -2235.7895576782 -2.79D-04 2.32D-04 2.75D-06 292.3 - 5.22D-04 9.58D-06 - d= 0,ls=0.0,diis 5 -2235.7895677005 -1.00D-05 2.30D-05 7.06D-08 293.6 - 8.24D-05 1.73D-07 - d= 0,ls=0.0,diis 6 -2235.7895678643 -1.64D-07 1.90D-06 7.60D-10 294.9 - 2.81D-06 1.50D-10 - - - Total DFT energy = -2235.789567864331 - One electron energy = -3112.646029172688 - Coulomb energy = 960.238701126539 - Exchange-Corr. energy = -83.382239818181 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000008351 - - Total iterative time = 7.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.034685D+01 - MO Center= 2.9D-17, 1.3D-17, -4.1D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.763721 1 As px 7 0.633371 1 As py - - Vector 6 Occ=1.000000D+00 E=-8.142586D+00 - MO Center= 8.9D-17, -5.4D-17, -4.1D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.160239 1 As s 2 -0.485913 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.999301D+00 - MO Center= -2.1D-16, 1.1D-16, 4.2D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.045128 1 As pz 8 0.418280 1 As pz - 9 0.233864 1 As px 10 -0.176299 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.999301D+00 - MO Center= -2.7D-16, -4.6D-17, 7.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.917599 1 As px 10 0.569328 1 As py - 6 0.367241 1 As px 7 0.227856 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.999301D+00 - MO Center= -3.0D-16, 2.8D-16, -1.1D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.907111 1 As py 9 -0.530458 1 As px - 7 0.363043 1 As py 11 0.271716 1 As pz - 6 -0.212300 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.204893D+00 - MO Center= 1.6D-17, 3.4D-17, 9.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.605263 1 As dxz 19 0.581635 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-2.204893D+00 - MO Center= -1.0D-16, -9.1D-17, -1.0D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.605561 1 As dyz 18 0.340052 1 As dxx - 21 -0.198718 1 As dyy - - Vector 12 Occ=1.000000D+00 E=-2.204893D+00 - MO Center= 3.4D-16, 1.5D-16, 1.3D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.922139 1 As dxx 22 -0.579593 1 As dyz - 21 -0.545980 1 As dyy 23 -0.376159 1 As dzz - 20 0.207462 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-2.204893D+00 - MO Center= 1.6D-16, 9.3D-18, -1.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.609738 1 As dxy 20 -0.570504 1 As dxz - 22 -0.174734 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-2.204893D+00 - MO Center= -1.5D-20, -7.3D-17, -1.0D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.905524 1 As dzz 21 -0.801818 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-8.480835D-01 - MO Center= -2.3D-17, 4.2D-16, 5.7D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.615439 1 As s 5 0.411824 1 As s - 3 -0.395946 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.927060D-01 - MO Center= -3.9D-16, -1.8D-15, -2.3D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.799524 1 As px 9 -0.309583 1 As px - 15 -0.250052 1 As px 14 -0.233555 1 As pz - 13 0.198131 1 As py - - Vector 17 Occ=1.000000D+00 E=-3.927060D-01 - MO Center= -2.0D-16, 5.8D-16, -1.1D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.731108 1 As pz 13 -0.332958 1 As py - 12 0.296080 1 As px 11 -0.283092 1 As pz - 17 -0.228654 1 As pz - - Vector 18 Occ=1.000000D+00 E=-3.927060D-01 - MO Center= -3.1D-16, 2.0D-15, 1.4D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.763496 1 As py 14 0.379442 1 As pz - 10 -0.295633 1 As py 16 -0.238784 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.862211D-01 - MO Center= -8.4D-15, 5.3D-16, -2.7D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.275760 1 As px 12 1.091381 1 As px - 9 -0.295285 1 As px 17 0.195018 1 As pz - 14 0.166833 1 As pz - - Vector 20 Occ=0.000000D+00 E= 2.862211D-01 - MO Center= -1.2D-14, 5.2D-15, 7.5D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.273054 1 As pz 14 1.089067 1 As pz - 11 -0.294659 1 As pz 15 -0.196762 1 As px - 12 -0.168325 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.862211D-01 - MO Center= -3.0D-15, 2.1D-13, -1.5D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.287765 1 As py 13 1.101651 1 As py - 10 -0.298064 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.895938D-01 - MO Center= 2.4D-14, -2.2D-13, -6.0D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.205645 1 As s 4 -1.723619 1 As s - 24 -0.639754 1 As dxx 27 -0.639754 1 As dyy - 29 -0.639754 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 5.068225D-01 - MO Center= -1.8D-16, -9.3D-16, 3.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.845584 1 As dxx 27 -0.824014 1 As dyy - 28 0.572313 1 As dyz 18 -0.199122 1 As dxx - 21 0.194043 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 5.068225D-01 - MO Center= 6.3D-16, -1.5D-15, -4.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.429556 1 As dyz 27 0.469522 1 As dyy - 29 -0.419359 1 As dzz 25 -0.384990 1 As dxy - 26 -0.374750 1 As dxz 22 -0.336639 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 5.068225D-01 - MO Center= 1.8D-15, 1.4D-15, 3.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.710724 1 As dxy 19 -0.402850 1 As dxy - 28 0.338998 1 As dyz 26 -0.238060 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 5.068225D-01 - MO Center= -2.4D-15, -3.3D-16, 4.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.708786 1 As dxz 20 -0.402393 1 As dxz - 28 0.380317 1 As dyz 25 0.160518 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 5.068225D-01 - MO Center= 1.7D-16, 2.6D-16, -1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.924151 1 As dzz 28 0.706549 1 As dyz - 24 -0.561760 1 As dxx 27 -0.362391 1 As dyy - 23 -0.217624 1 As dzz 22 -0.166382 1 As dyz - 25 -0.165226 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.397801D+00 - MO Center= 7.9D-18, -8.6D-17, -6.4D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.358471 1 As s 24 -1.808267 1 As dxx - 27 -1.808267 1 As dyy 29 -1.808267 1 As dzz - 4 0.849954 1 As s 3 -0.584195 1 As s - 2 0.188352 1 As s 18 -0.165163 1 As dxx - 21 -0.165163 1 As dyy 23 -0.165163 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.033614D+01 - MO Center= -6.9D-17, -1.4D-17, -8.5D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.958787 1 As px 8 0.248056 1 As pz - - Vector 6 Occ=1.000000D+00 E=-8.125689D+00 - MO Center= 1.5D-16, 8.9D-17, -4.8D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.157749 1 As s 2 -0.486118 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.976823D+00 - MO Center= -1.6D-16, -4.0D-17, -5.1D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.027372 1 As px 6 0.411253 1 As px - 11 0.292570 1 As pz 10 -0.191651 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.976823D+00 - MO Center= 6.6D-17, -1.5D-16, 1.6D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.994765 1 As py 11 0.429247 1 As pz - 7 0.398201 1 As py 8 0.171826 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.976823D+00 - MO Center= 7.5D-17, 1.7D-16, 4.3D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.952875 1 As pz 10 -0.389273 1 As py - 8 0.381432 1 As pz 9 -0.343972 1 As px - 7 -0.155824 1 As py - - Vector 10 Occ=1.000000D+00 E=-2.192899D+00 - MO Center= 2.1D-16, -1.6D-17, -1.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.878709 1 As dxx 21 -0.838165 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-2.192899D+00 - MO Center= 2.6D-17, -9.0D-17, -1.3D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.674562 1 As dyz 19 -0.366971 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-2.192899D+00 - MO Center= -1.2D-16, 7.9D-18, 5.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.694884 1 As dxz 19 0.277064 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-2.192899D+00 - MO Center= -2.0D-16, 1.8D-16, -5.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.942783 1 As dzz 19 0.546625 1 As dxy - 21 -0.497196 1 As dyy 18 -0.445587 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-2.192899D+00 - MO Center= -2.1D-16, -1.0D-16, -6.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.568757 1 As dxy 22 0.396220 1 As dyz - 23 -0.311991 1 As dzz 20 -0.241922 1 As dxz - 21 0.187889 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-6.137210D-01 - MO Center= 1.2D-15, 1.6D-15, -5.6D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.550823 1 As s 5 0.542989 1 As s - 3 -0.420051 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.470945D-02 - MO Center= -1.6D-15, 1.3D-15, -4.4D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.558551 1 As px 12 0.518682 1 As px - 9 -0.231874 1 As px 17 -0.184288 1 As pz - 14 0.171134 1 As pz - - Vector 17 Occ=0.000000D+00 E=-1.470945D-02 - MO Center= -5.8D-17, 7.4D-16, 8.6D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.531893 1 As pz 14 0.493927 1 As pz - 11 -0.220808 1 As pz 16 0.178675 1 As py - 15 0.176392 1 As px 13 -0.165921 1 As py - 12 -0.163801 1 As px - - Vector 18 Occ=0.000000D+00 E=-1.470945D-02 - MO Center= 4.2D-18, -1.4D-16, -1.1D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -0.560372 1 As py 13 0.520373 1 As py - 10 -0.232630 1 As py 17 -0.170519 1 As pz - 14 0.158348 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.877334D-01 - MO Center= 2.1D-15, 9.9D-15, -9.4D-17, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.205462 1 As s 4 -1.746101 1 As s - 24 -0.648782 1 As dxx 27 -0.648782 1 As dyy - 29 -0.648782 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.685436D-01 - MO Center= -2.3D-15, 3.0D-17, -4.5D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.270772 1 As px 15 1.165800 1 As px - 9 -0.369420 1 As px 14 0.174952 1 As pz - 17 0.160500 1 As pz - - Vector 21 Occ=0.000000D+00 E= 3.685436D-01 - MO Center= 7.9D-17, 1.8D-16, 1.3D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.269488 1 As pz 17 1.164622 1 As pz - 11 -0.369047 1 As pz 12 -0.165518 1 As px - 15 -0.151845 1 As px - - Vector 22 Occ=0.000000D+00 E= 3.685436D-01 - MO Center= 8.8D-16, -1.0D-14, -7.1D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.276727 1 As py 16 1.171263 1 As py - 10 -0.371151 1 As py - - Vector 23 Occ=0.000000D+00 E= 5.925045D-01 - MO Center= 5.1D-16, -4.6D-16, -1.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.282931 1 As dxz 28 -1.106907 1 As dyz - 20 -0.290182 1 As dxz 24 0.277103 1 As dxx - 22 0.250368 1 As dyz 27 -0.220632 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 5.925045D-01 - MO Center= 1.2D-16, -1.1D-15, 2.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.995382 1 As dyy 29 -0.583248 1 As dzz - 24 -0.412134 1 As dxx 26 0.303369 1 As dxz - 21 -0.225142 1 As dyy 28 -0.189993 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 5.925045D-01 - MO Center= -3.3D-16, -3.4D-16, -7.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 0.930415 1 As dxz 24 -0.686898 1 As dxx - 28 0.660827 1 As dyz 29 0.663010 1 As dzz - 20 -0.210447 1 As dxz 18 0.155367 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 5.925045D-01 - MO Center= 5.4D-16, -1.0D-15, 5.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.137726 1 As dxy 28 -0.908257 1 As dyz - 26 -0.606513 1 As dxz 24 -0.417253 1 As dxx - 29 0.383233 1 As dzz 19 -0.257338 1 As dxy - 22 0.205435 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 5.925045D-01 - MO Center= -6.4D-16, -1.0D-15, -1.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.351746 1 As dxy 28 0.780062 1 As dyz - 26 0.399982 1 As dxz 24 0.388909 1 As dxx - 29 -0.337642 1 As dzz 19 -0.305747 1 As dxy - 22 -0.176440 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.424892D+00 - MO Center= 2.4D-17, -3.0D-17, 1.6D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.337573 1 As s 24 -1.805713 1 As dxx - 27 -1.805713 1 As dyy 29 -1.805713 1 As dzz - 4 0.860446 1 As s 3 -0.574207 1 As s - 2 0.189635 1 As s 18 -0.169219 1 As dxx - 21 -0.169219 1 As dyy 23 -0.169219 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 9 7 8 12 - overlap 1.000 1.000 0.970 0.807 0.779 1.000 0.835 0.681 0.837 0.961 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 10 14 13 15 16 17 18 20 21 - overlap 0.889 0.865 0.893 0.895 0.999 0.774 0.761 0.954 0.966 0.954 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 24 23 27 23 25 28 29 - overlap 0.953 0.999 0.783 0.726 0.766 0.570 0.789 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7518 (Exact = 3.7500) - - - Task times cpu: 8.2s wall: 8.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 LYP Correlation (C Lee, W Yang, RG Parr, Phys.Rev.B 37, 785 (1988) doi:10.1103/PhysRevB.37.785) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 295.5 - Time prior to 1st pass: 295.5 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.2258599503 -2.24D+03 1.24D-02 2.09D-02 296.7 - 2.62D-03 3.88D-03 - d= 0,ls=0.0,diis 2 -2235.2437977182 -1.79D-02 2.42D-03 1.81D-03 297.9 - 1.54D-03 7.54D-04 - d= 0,ls=0.0,diis 3 -2235.2448533933 -1.06D-03 1.18D-03 1.14D-04 299.1 - 9.26D-04 6.65D-05 - d= 0,ls=0.0,diis 4 -2235.2450038110 -1.50D-04 1.76D-04 1.58D-06 300.4 - 2.89D-04 5.36D-06 - d= 0,ls=0.0,diis 5 -2235.2450094693 -5.66D-06 2.20D-05 5.90D-08 301.6 - 4.20D-05 1.06D-07 - d= 0,ls=0.0,diis 6 -2235.2450095743 -1.05D-07 2.21D-06 9.20D-10 302.9 - 6.21D-07 6.38D-11 - - - Total DFT energy = -2235.245009574312 - One electron energy = -3112.389121160659 - Coulomb energy = 959.967124000223 - Exchange-Corr. energy = -82.823012413875 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000009454 - - Total iterative time = 7.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.031567D+01 - MO Center= 1.8D-16, -4.6D-16, 2.5D-15, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.933146 1 As py 6 -0.338726 1 As px - - Vector 6 Occ=1.000000D+00 E=-8.134473D+00 - MO Center= -3.8D-17, 2.4D-16, 2.6D-12, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.163370 1 As s 2 -0.485515 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.989091D+00 - MO Center= -5.1D-16, 4.6D-16, -1.5D-12, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.085293 1 As pz 8 0.434356 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.989091D+00 - MO Center= -1.9D-16, -3.0D-16, 8.5D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.000672 1 As py 9 0.420139 1 As px - 7 0.400489 1 As py 6 0.168148 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.989091D+00 - MO Center= 5.5D-16, -1.7D-16, 8.5D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.000672 1 As px 10 -0.420139 1 As py - 6 0.400489 1 As px 7 -0.168148 1 As py - - Vector 10 Occ=1.000000D+00 E=-2.191343D+00 - MO Center= 4.1D-18, 1.9D-17, -1.0D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.843987 1 As dxx 21 -0.842748 1 As dyy - 19 -0.336700 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-2.191343D+00 - MO Center= 5.5D-17, -1.4D-16, -3.4D-20, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.686737 1 As dxy 18 0.168481 1 As dxx - 21 -0.168218 1 As dyy - - Vector 12 Occ=1.000000D+00 E=-2.191343D+00 - MO Center= -8.5D-17, -1.6D-17, -5.0D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.716779 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-2.191343D+00 - MO Center= 1.5D-17, -3.9D-17, -5.0D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.716779 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-2.191343D+00 - MO Center= -1.1D-16, 6.2D-18, -6.7D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.993050 1 As dzz 18 -0.495428 1 As dxx - 21 -0.497622 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-8.369601D-01 - MO Center= 4.1D-16, -1.6D-16, 6.7D-11, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.609958 1 As s 5 0.432070 1 As s - 3 -0.400558 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.825121D-01 - MO Center= 1.6D-16, 1.4D-16, -6.9D-11, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.841435 1 As pz 11 -0.327706 1 As pz - 17 -0.284895 1 As pz - - Vector 17 Occ=1.000000D+00 E=-3.825121D-01 - MO Center= -1.2D-16, -2.5D-16, 1.9D-11, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.797865 1 As px 9 -0.310737 1 As px - 15 -0.270143 1 As px 13 0.267253 1 As py - - Vector 18 Occ=1.000000D+00 E=-3.825121D-01 - MO Center= -1.0D-16, 3.3D-16, 1.9D-11, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.797865 1 As py 10 -0.310737 1 As py - 16 -0.270143 1 As py 12 -0.267253 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.848502D-01 - MO Center= 7.3D-15, -6.1D-14, -2.9D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.277946 1 As py 13 1.107562 1 As py - 10 -0.301120 1 As py 15 -0.155017 1 As px - - Vector 20 Occ=0.000000D+00 E= 2.848502D-01 - MO Center= 4.0D-14, 4.7D-15, -2.9D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.277946 1 As px 12 1.107562 1 As px - 9 -0.301120 1 As px 16 0.155017 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.848502D-01 - MO Center= -7.8D-15, -7.2D-15, -1.1D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.287313 1 As pz 14 1.115681 1 As pz - 11 -0.303327 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.868461D-01 - MO Center= -3.9D-14, 6.3D-14, 1.1D-08, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.216283 1 As s 4 -1.721909 1 As s - 24 -0.646635 1 As dxx 27 -0.646635 1 As dyy - 29 -0.646635 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 5.185754D-01 - MO Center= 1.3D-15, 1.9D-15, -2.2D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.021410 1 As dzz 24 -0.511025 1 As dxx - 27 -0.510386 1 As dyy 23 -0.241080 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 5.185754D-01 - MO Center= -3.9D-15, 4.8D-15, -1.6D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.766728 1 As dyz 22 -0.416995 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 5.185754D-01 - MO Center= -4.1D-16, 1.7D-15, -1.6D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.766728 1 As dxz 20 -0.416995 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 5.185754D-01 - MO Center= -1.4D-15, -6.3D-15, -5.4D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.884377 1 As dxx 27 -0.884745 1 As dyy - 18 -0.208736 1 As dxx 21 0.208823 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 5.185754D-01 - MO Center= 4.3D-15, -1.7D-15, -1.4D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.769122 1 As dxy 19 -0.417560 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.403054D+00 - MO Center= 3.0D-17, 2.0D-17, 2.6D-11, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.346191 1 As s 24 -1.806075 1 As dxx - 27 -1.806075 1 As dyy 29 -1.806075 1 As dzz - 4 0.854307 1 As s 3 -0.582965 1 As s - 2 0.188421 1 As s 18 -0.164913 1 As dxx - 21 -0.164913 1 As dyy 23 -0.164913 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.030551D+01 - MO Center= -3.7D-16, 5.3D-17, -5.0D-14, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.992677 1 As pz - - Vector 6 Occ=1.000000D+00 E=-8.117666D+00 - MO Center= -3.4D-17, 1.4D-17, 1.8D-12, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.161161 1 As s 2 -0.485711 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.966449D+00 - MO Center= -2.5D-16, -4.4D-16, 7.4D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.999881 1 As py 9 0.421646 1 As px - 7 0.400251 1 As py 6 0.168785 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.966449D+00 - MO Center= 3.7D-16, -4.7D-16, 7.4D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.999881 1 As px 10 -0.421646 1 As py - 6 0.400251 1 As px 7 -0.168785 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.966449D+00 - MO Center= -4.6D-16, 3.5D-16, -7.3D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.085148 1 As pz 8 0.434384 1 As pz - - Vector 10 Occ=1.000000D+00 E=-2.179172D+00 - MO Center= 3.1D-17, 2.9D-16, -1.1D-19, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.861955 1 As dxx 21 -0.861735 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-2.179172D+00 - MO Center= 8.6D-18, -3.4D-16, -1.9D-19, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.723690 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-2.179172D+00 - MO Center= 2.5D-16, -1.1D-16, -8.1D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.593683 1 As dyz 20 0.656761 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-2.179172D+00 - MO Center= -4.7D-17, 3.0D-16, -8.1D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.593682 1 As dxz 22 -0.656761 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-2.179172D+00 - MO Center= -5.8D-17, 2.0D-17, -1.1D-12, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.995182 1 As dzz 18 -0.497400 1 As dxx - 21 -0.497781 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-6.107403D-01 - MO Center= 4.2D-16, 6.3D-17, -6.6D-11, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.591389 1 As s 5 0.499295 1 As s - 3 -0.413506 1 As s - - Vector 16 Occ=0.000000D+00 E=-8.425822D-03 - MO Center= -7.9D-17, 1.3D-16, 1.7D-11, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.471592 1 As py 15 -0.416351 1 As px - 13 -0.375477 1 As py 12 0.331495 1 As px - 10 0.173286 1 As py 9 -0.152988 1 As px - - Vector 17 Occ=0.000000D+00 E=-8.425822D-03 - MO Center= -1.7D-16, -2.9D-16, 1.7D-11, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.471592 1 As px 16 0.416351 1 As py - 12 -0.375477 1 As px 13 -0.331495 1 As py - 9 0.173286 1 As px 10 0.152988 1 As py - - Vector 18 Occ=0.000000D+00 E=-8.425822D-03 - MO Center= 2.6D-16, -1.1D-16, 1.3D-10, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.629084 1 As pz 14 -0.500872 1 As pz - 11 0.231156 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.956578D-01 - MO Center= 1.3D-15, -1.8D-15, 2.0D-10, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.284147 1 As s 4 -1.710688 1 As s - 24 -0.687018 1 As dxx 27 -0.687018 1 As dyy - 29 -0.687018 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.345502D-01 - MO Center= 1.8D-15, 9.9D-16, 2.5D-12, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.129600 1 As px 15 1.003303 1 As px - 13 0.652605 1 As py 16 0.579639 1 As py - 9 -0.331165 1 As px 10 -0.191324 1 As py - - Vector 21 Occ=0.000000D+00 E= 3.345502D-01 - MO Center= -1.6D-15, 2.4D-15, 2.5D-12, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.129600 1 As py 16 1.003303 1 As py - 12 -0.652605 1 As px 15 -0.579639 1 As px - 10 -0.331165 1 As py 9 0.191324 1 As px - - Vector 22 Occ=0.000000D+00 E= 3.345502D-01 - MO Center= -1.3D-15, -1.8D-15, -2.4D-10, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.304565 1 As pz 17 1.158705 1 As pz - 11 -0.382460 1 As pz - - Vector 23 Occ=0.000000D+00 E= 6.082667D-01 - MO Center= 7.6D-18, 7.8D-16, -2.8D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.884889 1 As dxx 27 -0.884569 1 As dyy - 18 -0.201052 1 As dxx 21 0.200979 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 6.082667D-01 - MO Center= 1.1D-15, 2.2D-16, -8.5D-20, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.769458 1 As dxy 19 -0.402031 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 6.082667D-01 - MO Center= 1.7D-15, -4.6D-16, -2.0D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.680729 1 As dxz 28 -0.553597 1 As dyz - 20 -0.381871 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 6.082667D-01 - MO Center= -1.8D-14, -5.3D-14, -2.0D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.680709 1 As dyz 26 0.553592 1 As dxz - 22 -0.381867 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 6.082667D-01 - MO Center= 1.5D-14, 5.3D-14, -2.6D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.021640 1 As dzz 24 -0.510542 1 As dxx - 27 -0.511098 1 As dyy 23 -0.232123 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.417190D+00 - MO Center= 4.8D-17, 2.1D-18, -4.3D-12, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.271706 1 As s 24 -1.792956 1 As dxx - 27 -1.792956 1 As dyy 29 -1.792956 1 As dzz - 4 0.891926 1 As s 3 -0.567505 1 As s - 2 0.191650 1 As s 18 -0.169461 1 As dxx - 21 -0.169461 1 As dyy 23 -0.169461 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 9 7 8 10 - overlap 1.000 1.000 1.000 0.996 0.996 1.000 1.000 1.000 1.000 0.980 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 18 17 16 21 20 - overlap 0.980 0.899 0.899 1.000 1.000 0.961 0.885 0.885 0.884 0.884 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 27 26 25 23 24 28 29 - overlap 0.961 1.000 1.000 0.932 0.932 1.000 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7506 (Exact = 3.7500) - - - Task times cpu: 8.0s wall: 8.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew81 Correlation (JP Perdew, A Zunger, Phys.Rev. B 23, 5048 (1981) doi:10.1103/PhysRevB.23.5048) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 303.5 - Time prior to 1st pass: 303.5 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2236.5874283864 -2.24D+03 1.30D-02 2.36D-02 304.6 - 3.03D-03 5.96D-03 - d= 0,ls=0.0,diis 2 -2236.6073438488 -1.99D-02 2.52D-03 2.06D-03 305.7 - 1.54D-03 8.78D-04 - d= 0,ls=0.0,diis 3 -2236.6085250630 -1.18D-03 1.37D-03 1.49D-04 306.8 - 1.01D-03 8.30D-05 - d= 0,ls=0.0,diis 4 -2236.6087193329 -1.94D-04 1.89D-04 1.87D-06 307.9 - 3.05D-04 6.39D-06 - d= 0,ls=0.0,diis 5 -2236.6087259476 -6.61D-06 2.36D-05 6.70D-08 309.0 - 4.48D-05 1.27D-07 - d= 0,ls=0.0,diis 6 -2236.6087260702 -1.23D-07 2.28D-06 1.00D-09 310.1 - 5.48D-07 5.07D-11 - - - Total DFT energy = -2236.608726070188 - One electron energy = -3112.705614996679 - Coulomb energy = 960.300463331325 - Exchange-Corr. energy = -84.203574404835 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000008988 - - Total iterative time = 6.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.036372D+01 - MO Center= 4.1D-17, 2.8D-17, -1.1D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.735547 1 As px 7 0.640483 1 As py - 8 -0.185394 1 As pz - - Vector 6 Occ=1.000000D+00 E=-8.165475D+00 - MO Center= -2.0D-17, 4.9D-17, -2.6D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.164107 1 As s 2 -0.485523 1 As s - - Vector 7 Occ=1.000000D+00 E=-6.019419D+00 - MO Center= 5.1D-17, 8.8D-17, -4.6D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.077966 1 As pz 8 0.431301 1 As pz - - Vector 8 Occ=1.000000D+00 E=-6.019419D+00 - MO Center= 2.5D-16, -1.0D-16, -2.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.908773 1 As px 10 0.581303 1 As py - 6 0.363606 1 As px 7 0.232583 1 As py - - Vector 9 Occ=1.000000D+00 E=-6.019419D+00 - MO Center= -4.0D-16, -2.3D-16, 1.7D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.911232 1 As py 9 -0.588475 1 As px - 7 0.364590 1 As py 6 -0.235453 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.219513D+00 - MO Center= 2.8D-17, -9.4D-17, -9.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.644024 1 As dyz 19 -0.482603 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-2.219513D+00 - MO Center= 1.5D-16, -1.2D-16, -1.5D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.360773 1 As dxz 19 1.020704 1 As dxy - 22 0.220755 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-2.219513D+00 - MO Center= -9.4D-17, -1.0D-16, 7.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.287505 1 As dxy 20 -1.029723 1 As dxz - 22 0.447808 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-2.219513D+00 - MO Center= -1.5D-18, 4.1D-18, 9.2D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.926526 1 As dyy 23 -0.754554 1 As dzz - 18 -0.171972 1 As dxx 20 0.152462 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-2.219513D+00 - MO Center= 2.0D-17, 5.8D-17, 1.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.973857 1 As dxx 23 -0.634641 1 As dzz - 21 -0.339216 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-8.556577D-01 - MO Center= 3.1D-16, 6.3D-16, -3.6D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.612322 1 As s 5 0.426149 1 As s - 3 -0.399771 1 As s - - Vector 16 Occ=1.000000D+00 E=-4.006090D-01 - MO Center= -1.0D-15, 6.2D-16, 1.7D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.841050 1 As px 9 -0.326349 1 As px - 15 -0.275635 1 As px - - Vector 17 Occ=1.000000D+00 E=-4.006090D-01 - MO Center= 2.4D-15, 2.5D-15, -1.6D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.741310 1 As pz 13 -0.404755 1 As py - 11 -0.287647 1 As pz 17 -0.242947 1 As pz - 10 0.157055 1 As py - - Vector 18 Occ=1.000000D+00 E=-4.006090D-01 - MO Center= -7.8D-16, -5.3D-16, 3.4D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.737666 1 As py 14 0.410181 1 As pz - 10 -0.286233 1 As py 16 -0.241753 1 As py - 11 -0.159161 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.719197D-01 - MO Center= -1.1D-13, 1.0D-14, -6.0D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.281338 1 As px 12 1.104522 1 As px - 9 -0.299377 1 As px - - Vector 20 Occ=0.000000D+00 E= 2.719197D-01 - MO Center= 2.0D-14, 2.1D-13, -1.1D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.281399 1 As py 13 1.104574 1 As py - 10 -0.299391 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.719197D-01 - MO Center= 7.5D-15, -9.8D-15, -1.5D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.284791 1 As pz 14 1.107498 1 As pz - 11 -0.300184 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.731922D-01 - MO Center= 8.0D-14, -2.1D-13, 1.6D-13, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.209926 1 As s 4 -1.723060 1 As s - 24 -0.642759 1 As dxx 27 -0.642759 1 As dyy - 29 -0.642759 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.999659D-01 - MO Center= 5.4D-18, 8.1D-17, -1.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.917112 1 As dzz 27 -0.627266 1 As dyy - 25 -0.481373 1 As dxy 28 0.449783 1 As dyz - 24 -0.289845 1 As dxx 26 -0.242630 1 As dxz - 23 -0.215558 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 4.999659D-01 - MO Center= 2.7D-15, -8.6D-16, -1.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.368533 1 As dyz 26 0.785665 1 As dxz - 27 0.418432 1 As dyy 24 -0.374306 1 As dxx - 22 -0.321659 1 As dyz 20 -0.184662 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 4.999659D-01 - MO Center= 1.3D-16, -7.9D-16, 7.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.388720 1 As dxz 24 0.539847 1 As dxx - 27 -0.527739 1 As dyy 20 -0.326404 1 As dxz - 25 -0.179850 1 As dxy 28 -0.170178 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 4.999659D-01 - MO Center= -2.0D-15, -1.9D-15, 2.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.971113 1 As dyz 24 0.682799 1 As dxx - 26 -0.668327 1 As dxz 25 0.558996 1 As dxy - 27 -0.426825 1 As dyy 29 -0.255974 1 As dzz - 22 -0.228250 1 As dyz 18 -0.160485 1 As dxx - 20 0.157083 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 4.999659D-01 - MO Center= -2.4D-16, 1.3D-15, -1.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.596210 1 As dxy 19 -0.375172 1 As dxy - 29 0.366923 1 As dzz 28 -0.287786 1 As dyz - 26 0.280513 1 As dxz 24 -0.248150 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.385654D+00 - MO Center= 1.0D-17, 2.6D-17, 1.3D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.352721 1 As s 24 -1.807267 1 As dxx - 27 -1.807267 1 As dyy 29 -1.807267 1 As dzz - 4 0.850724 1 As s 3 -0.583562 1 As s - 2 0.187903 1 As s 18 -0.164646 1 As dxx - 21 -0.164646 1 As dyy 23 -0.164646 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.035366D+01 - MO Center= -2.0D-17, 2.7D-17, -7.3D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.856040 1 As pz 6 0.404531 1 As px - 7 -0.298499 1 As py - - Vector 6 Occ=1.000000D+00 E=-8.148927D+00 - MO Center= 1.1D-17, 2.5D-16, -2.0D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.161909 1 As s 2 -0.485728 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.997005D+00 - MO Center= -5.7D-18, -3.9D-16, -1.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.980636 1 As py 9 -0.430044 1 As px - 7 0.392435 1 As py 11 0.177702 1 As pz - 6 -0.172097 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.997005D+00 - MO Center= 9.9D-17, 2.3D-19, 1.4D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.989733 1 As px 10 0.442926 1 As py - 6 0.396075 1 As px 7 0.177252 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.997005D+00 - MO Center= -1.6D-16, 3.1D-17, -2.8D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.069661 1 As pz 8 0.428062 1 As pz - - Vector 10 Occ=1.000000D+00 E=-2.207427D+00 - MO Center= 1.6D-17, -1.9D-16, 1.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.714354 1 As dxy 20 -0.165142 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-2.207427D+00 - MO Center= -2.8D-17, -2.1D-17, -1.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.594272 1 As dxz 22 0.639695 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-2.207427D+00 - MO Center= 2.2D-17, -4.4D-17, -5.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.579128 1 As dyz 20 -0.623377 1 As dxz - 21 -0.162426 1 As dyy - - Vector 13 Occ=1.000000D+00 E=-2.207427D+00 - MO Center= 2.3D-17, -1.5D-17, 2.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.976659 1 As dyy 23 -0.566010 1 As dzz - 18 -0.410649 1 As dxx 22 0.257943 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-2.207427D+00 - MO Center= -2.1D-16, 2.7D-18, 1.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.904936 1 As dxx 23 -0.809658 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-6.252121D-01 - MO Center= -1.3D-16, 7.2D-16, -3.0D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.591829 1 As s 5 0.498293 1 As s - 3 -0.413563 1 As s - - Vector 16 Occ=0.000000D+00 E=-2.226541D-02 - MO Center= -2.9D-16, 3.5D-16, -2.3D-16, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.547230 1 As px 12 -0.441148 1 As px - 16 0.217321 1 As py 17 0.212100 1 As pz - 9 0.202698 1 As px 13 -0.175193 1 As py - 14 -0.170984 1 As pz - - Vector 17 Occ=0.000000D+00 E=-2.226541D-02 - MO Center= 5.3D-17, 2.5D-16, -6.3D-16, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.433664 1 As pz 14 -0.349597 1 As pz - 16 0.335783 1 As py 15 -0.301432 1 As px - 13 -0.270690 1 As py 12 0.242999 1 As px - 11 0.160633 1 As pz - - Vector 18 Occ=0.000000D+00 E=-2.226541D-02 - MO Center= -1.7D-16, -5.1D-17, 2.3D-16, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.481349 1 As py 17 -0.398278 1 As pz - 13 -0.388038 1 As py 14 0.321070 1 As pz - 10 0.178296 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.831717D-01 - MO Center= -4.0D-15, 5.6D-15, -4.7D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.280565 1 As s 4 -1.711497 1 As s - 24 -0.684961 1 As dxx 27 -0.684961 1 As dyy - 29 -0.684961 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.210703D-01 - MO Center= 5.4D-15, -9.1D-17, 6.9D-16, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.287840 1 As px 15 1.146822 1 As px - 9 -0.376780 1 As px 14 0.181827 1 As pz - 17 0.161917 1 As pz - - Vector 21 Occ=0.000000D+00 E= 3.210703D-01 - MO Center= -2.9D-16, -4.9D-15, -5.9D-16, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.293447 1 As py 16 1.151814 1 As py - 10 -0.378421 1 As py - - Vector 22 Occ=0.000000D+00 E= 3.210703D-01 - MO Center= -7.3D-16, -3.7D-16, 4.7D-15, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.282056 1 As pz 17 1.141671 1 As pz - 11 -0.375088 1 As pz 12 -0.189624 1 As px - 15 -0.168860 1 As px - - Vector 23 Occ=0.000000D+00 E= 5.931746D-01 - MO Center= 2.3D-16, -6.4D-17, 3.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.734347 1 As dxz 20 -0.391996 1 As dxz - 27 -0.194972 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 5.931746D-01 - MO Center= -5.9D-17, -2.6D-16, 6.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.994293 1 As dyy 24 -0.555963 1 As dxx - 29 -0.438330 1 As dzz 26 0.340948 1 As dxz - 21 -0.224729 1 As dyy 28 0.183685 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 5.931746D-01 - MO Center= -3.5D-16, -8.7D-17, 3.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -0.866155 1 As dzz 24 0.816446 1 As dxx - 25 0.533687 1 As dxy 23 0.195768 1 As dzz - 18 -0.184532 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 5.931746D-01 - MO Center= 2.2D-16, -2.6D-16, -3.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.476975 1 As dyz 25 -0.935297 1 As dxy - 22 -0.333825 1 As dyz 19 0.211395 1 As dxy - 24 0.152891 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 5.931746D-01 - MO Center= 3.0D-16, -5.0D-16, 9.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.402877 1 As dxy 28 0.950111 1 As dyz - 19 -0.317077 1 As dxy 29 0.288456 1 As dzz - 22 -0.214743 1 As dyz 24 -0.194512 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.401012D+00 - MO Center= 2.9D-17, 6.4D-17, -6.9D-18, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.275331 1 As s 24 -1.793661 1 As dxx - 27 -1.793661 1 As dyy 29 -1.793661 1 As dzz - 4 0.889723 1 As s 3 -0.567667 1 As s - 2 0.191213 1 As s 18 -0.169254 1 As dxx - 21 -0.169254 1 As dyy 23 -0.169254 1 As dzz - + alpha - beta orbital overlaps ----------------------------- @@ -25084,38 +25553,142 @@ set dft:direct F alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 4 5 3 6 9 8 7 12 - overlap 1.000 1.000 0.729 0.917 0.778 1.000 0.983 0.977 0.979 0.871 + overlap 1.000 1.000 0.900 0.866 0.921 1.000 0.830 0.933 0.891 0.752 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 10 13 14 15 16 18 17 20 21 - overlap 0.829 0.806 0.944 0.961 1.000 0.803 0.883 0.728 0.957 0.946 + beta 10 12 11 14 15 17 16 18 20 21 + overlap 0.657 0.556 0.832 0.725 1.000 0.840 0.733 0.836 0.683 0.733 alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 25 26 23 25 27 28 29 - overlap 0.944 1.000 0.751 0.586 0.865 0.598 0.731 1.000 1.000 + beta 22 19 26 24 23 27 25 28 29 + overlap 0.894 1.000 0.873 0.781 0.820 0.905 0.891 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7507 (Exact = 3.7500) - - - Task times cpu: 7.3s wall: 7.3s + = 3.7508 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.83E-4 2.85E-4 2.86E-4 4.77E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.60E-2 6.30E-2 6.70E-2 6.76E-2 6.76E-2 6.76E-2 6.76E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.26 0.27 0.27 0.27 0.27 0.27 4.51E-2 0.0 0.0 0.0 +dft:xcrho 48 61 72 3.90E-2 4.07E-2 4.20E-2 3.81E-2 3.90E-2 4.02E-2 5.58E-4 0.0 0.0 0.0 +dft:tabcd 48 61 72 2.60E-2 2.77E-2 3.00E-2 2.83E-2 2.96E-2 3.05E-2 4.23E-4 0.0 0.0 0.0 +dft:ebf 48 61 72 1.30E-2 1.45E-2 1.70E-2 1.41E-2 1.45E-2 1.50E-2 2.09E-4 0.0 0.0 0.0 +dft:excf 48 61 72 1.60E-2 1.77E-2 1.90E-2 1.85E-2 1.91E-2 1.98E-2 2.75E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 1.77E-3 1.77E-3 1.77E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.63E-5 4.79E-5 4.98E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 4.80E-3 4.80E-3 4.81E-3 8.01E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.26 0.27 0.27 0.27 0.27 0.27 4.53E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 1.00E-3 2.00E-3 3.69E-3 3.77E-3 3.80E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.75E-3 1.20E-2 1.27E-2 1.27E-2 1.27E-2 1.27E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.34 0.35 0.36 0.36 0.36 0.36 0.36 0.0 0.0 0.0 +dft:total 1 1 1 0.36 0.37 0.38 0.38 0.38 0.38 0.38 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.97D-04s + Task times cpu: 0.4s wall: 0.4s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 T F F F F 1.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -25133,12 +25706,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN III Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -25150,7 +25723,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25165,7 +25738,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -25174,18 +25747,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew86 Correlation (JP Perdew, Phys.Rev. B 33, 8822 (1986) doi:10.1103/PhysRevB.33.8822) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -25194,456 +25761,569 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 27.3 + Time prior to 1st pass: 27.3 - Time after variat. SCF: 310.7 - Time prior to 1st pass: 310.7 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.4404309932 -2.24D+03 1.25D-02 2.22D-02 311.9 - 2.85D-03 5.39D-03 - d= 0,ls=0.0,diis 2 -2235.4592009843 -1.88D-02 2.72D-03 2.09D-03 313.1 - 1.40D-03 7.17D-04 - d= 0,ls=0.0,diis 3 -2235.4604302646 -1.23D-03 1.36D-03 1.45D-04 314.3 - 8.90D-04 7.11D-05 - d= 0,ls=0.0,diis 4 -2235.4606131436 -1.83D-04 1.95D-04 1.93D-06 315.5 - 2.94D-04 6.25D-06 - d= 0,ls=0.0,diis 5 -2235.4606197746 -6.63D-06 2.43D-05 6.98D-08 316.7 - 4.74D-05 1.40D-07 - d= 0,ls=0.0,diis 6 -2235.4606199100 -1.35D-07 2.26D-06 1.01D-09 317.8 - 6.42D-07 4.15D-11 + d= 0,ls=0.0,diis 1 -2236.6065628291 -2.24D+03 1.31D-02 2.41D-02 27.4 + 3.01D-03 6.16D-03 + d= 0,ls=0.0,diis 2 -2236.6269232239 -2.04D-02 2.57D-03 2.12D-03 27.4 + 1.59D-03 8.99D-04 + d= 0,ls=0.0,diis 3 -2236.6281433781 -1.22D-03 1.39D-03 1.53D-04 27.5 + 1.02D-03 8.49D-05 + d= 0,ls=0.0,diis 4 -2236.6283416514 -1.98D-04 1.87D-04 1.85D-06 27.5 + 2.93D-04 6.19D-06 + d= 0,ls=0.0,diis 5 -2236.6283479832 -6.33D-06 2.26D-05 6.47D-08 27.6 + 4.20D-05 1.19D-07 + d= 0,ls=0.0,diis 6 -2236.6283480964 -1.13D-07 2.22D-06 9.54D-10 27.6 + 5.40D-07 4.54D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2235.460619909954 - One electron energy = -3112.525523965270 - Coulomb energy = 960.111411792261 - Exchange-Corr. energy = -83.046507736945 + Total DFT energy = -2236.628348096443 + One electron energy = -3112.737933440275 + Coulomb energy = 960.334212971641 + Exchange-Corr. energy = -84.224627627809 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 33.000000009139 - - Total iterative time = 7.1s + Numeric. integr. density = 33.000000008878 + Total iterative time = 0.3s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.031423D+01 - MO Center= 3.9D-17, 2.7D-18, 1.9D-17, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.036259D+01 + MO Center= 3.4D-17, 5.3D-18, -2.2D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.787379 1 As px 8 0.594981 1 As pz - - Vector 6 Occ=1.000000D+00 E=-8.152433D+00 - MO Center= 1.3D-16, -1.6D-17, 1.6D-16, r^2= 1.2D-01 + 8 0.950731 1 As pz 7 -0.279740 1 As py + + Vector 6 Occ=1.000000D+00 E=-8.165278D+00 + MO Center= -3.5D-16, 2.9D-16, -1.8D-16, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.164909 1 As s 2 -0.485395 1 As s - - Vector 7 Occ=1.000000D+00 E=-6.003424D+00 - MO Center= -1.4D-16, -1.4D-17, 1.4D-16, r^2= 1.3D-01 + 3 1.164062 1 As s 2 -0.485518 1 As s + + Vector 7 Occ=1.000000D+00 E=-6.019258D+00 + MO Center= 3.1D-16, 1.0D-16, 5.0D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.892935 1 As py 9 -0.601758 1 As px - 7 0.357384 1 As py 6 -0.240845 1 As px - - Vector 8 Occ=1.000000D+00 E=-6.003424D+00 - MO Center= -2.7D-17, -1.2D-17, 2.1D-16, r^2= 1.3D-01 + 9 0.779508 1 As px 11 0.661861 1 As pz + 10 -0.364248 1 As py 6 0.311890 1 As px + 8 0.264818 1 As pz + + Vector 8 Occ=1.000000D+00 E=-6.019258D+00 + MO Center= -1.8D-16, -5.0D-16, -2.0D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.868067 1 As px 10 0.617031 1 As py - 6 0.347431 1 As px 7 0.246958 1 As py - 11 -0.209375 1 As pz - - Vector 9 Occ=1.000000D+00 E=-6.003424D+00 - MO Center= 6.7D-17, -1.5D-16, -2.8D-16, r^2= 1.3D-01 + 10 1.008564 1 As py 7 0.403538 1 As py + 9 0.389828 1 As px 6 0.155974 1 As px + + Vector 9 Occ=1.000000D+00 E=-6.019258D+00 + MO Center= 1.0D-16, 1.1D-16, -3.3D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.056223 1 As pz 8 0.422738 1 As pz - 9 0.249905 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.202812D+00 - MO Center= 1.6D-16, 1.2D-17, -1.1D-16, r^2= 1.6D-01 + 11 0.855048 1 As pz 9 -0.647125 1 As px + 8 0.342114 1 As pz 6 -0.258922 1 As px + 10 0.168795 1 As py + + Vector 10 Occ=1.000000D+00 E=-2.219441D+00 + MO Center= -2.0D-17, -1.8D-16, 1.3D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.716414 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-2.202812D+00 - MO Center= -8.3D-17, 1.5D-16, 2.0D-16, r^2= 1.6D-01 + 22 1.689123 1 As dyz 19 -0.243026 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-2.219441D+00 + MO Center= -9.1D-17, 1.5D-16, -1.6D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.653518 1 As dyz 19 -0.445088 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-2.202812D+00 - MO Center= 7.7D-17, -2.1D-16, 2.1D-17, r^2= 1.6D-01 + 21 0.940054 1 As dyy 18 -0.698559 1 As dxx + 19 0.258558 1 As dxy 23 -0.241495 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-2.219441D+00 + MO Center= -2.0D-17, 7.8D-18, -2.0D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.661063 1 As dxy 22 0.445715 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-2.202812D+00 - MO Center= 5.8D-17, -1.1D-17, -4.4D-17, r^2= 1.6D-01 + 19 1.553669 1 As dxy 20 0.623257 1 As dxz + 22 0.248410 1 As dyz 21 -0.172701 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-2.219441D+00 + MO Center= 3.8D-17, 1.1D-17, 4.8D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.977548 1 As dxx 21 -0.627171 1 As dyy - 23 -0.350377 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-2.202812D+00 - MO Center= 8.2D-19, -5.7D-17, -3.4D-18, r^2= 1.6D-01 + 20 1.395757 1 As dxz 19 -0.632269 1 As dxy + 23 0.438484 1 As dzz 18 -0.308715 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-2.219441D+00 + MO Center= -1.9D-16, 1.6D-16, -2.9D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.929039 1 As dzz 21 -0.768062 1 As dyy - 18 -0.160977 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-8.505478D-01 - MO Center= -4.5D-17, 4.9D-16, -7.5D-17, r^2= 1.3D+00 + 23 -0.842409 1 As dzz 20 0.777758 1 As dxz + 18 0.633232 1 As dxx 21 0.209178 1 As dyy + 22 -0.160863 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-8.572327D-01 + MO Center= 7.1D-16, 1.8D-16, 1.8D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.605601 1 As s 5 0.426698 1 As s - 3 -0.398436 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.973023D-01 - MO Center= -2.2D-16, 6.0D-17, -1.8D-17, r^2= 2.0D+00 + 4 0.613265 1 As s 5 0.424330 1 As s + 3 -0.399572 1 As s + + Vector 16 Occ=1.000000D+00 E=-4.019435D-01 + MO Center= -3.4D-17, -3.0D-15, -5.5D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.768865 1 As py 14 0.305900 1 As pz - 10 -0.298801 1 As py 16 -0.254697 1 As py - 12 -0.173979 1 As px - - Vector 17 Occ=1.000000D+00 E=-3.973023D-01 - MO Center= -1.6D-16, 7.0D-18, 3.0D-16, r^2= 2.0D+00 + 13 0.791954 1 As py 10 -0.307190 1 As py + 14 -0.305729 1 As pz 16 -0.257668 1 As py + + Vector 17 Occ=1.000000D+00 E=-4.019435D-01 + MO Center= -3.1D-16, 6.3D-16, -8.3D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.782159 1 As px 9 -0.303968 1 As px - 15 -0.259100 1 As px 13 0.254834 1 As py - 14 -0.195664 1 As pz - - Vector 18 Occ=1.000000D+00 E=-3.973023D-01 - MO Center= 1.6D-16, -7.8D-17, -6.8D-17, r^2= 2.0D+00 + 14 0.668113 1 As pz 12 0.457735 1 As px + 11 -0.259154 1 As pz 13 0.254554 1 As py + 17 -0.217376 1 As pz 9 -0.177550 1 As px + + Vector 18 Occ=1.000000D+00 E=-4.019435D-01 + MO Center= -4.3D-16, 1.4D-16, -7.9D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.763635 1 As pz 11 -0.296769 1 As pz - 12 0.270104 1 As px 17 -0.252964 1 As pz - 13 -0.242700 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.770312D-01 - MO Center= 6.6D-14, 4.6D-14, -1.1D-13, r^2= 4.2D+00 + 12 0.714940 1 As px 14 -0.425263 1 As pz + 9 -0.277317 1 As px 15 -0.232611 1 As px + 13 -0.169431 1 As py 11 0.164955 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.713440D-01 + MO Center= 1.7D-13, 4.0D-14, 1.2D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.208177 1 As s 4 -1.725517 1 As s - 24 -0.642435 1 As dxx 27 -0.642435 1 As dyy - 29 -0.642435 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.797728D-01 - MO Center= 1.0D-14, -3.7D-14, 1.1D-13, r^2= 5.6D+00 + 15 1.250338 1 As px 12 1.076516 1 As px + 16 0.300927 1 As py 9 -0.291699 1 As px + 13 0.259092 1 As py + + Vector 20 Occ=0.000000D+00 E= 2.713440D-01 + MO Center= -3.3D-14, 2.0D-13, -2.0D-13, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.212788 1 As pz 14 1.047283 1 As pz - 16 -0.419173 1 As py 13 -0.361970 1 As py - 11 -0.284226 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.797728D-01 - MO Center= -9.2D-15, 2.0D-14, 7.9D-15, r^2= 5.6D+00 + 17 -0.910575 1 As pz 16 0.900072 1 As py + 14 -0.783987 1 As pz 13 0.774944 1 As py + 11 0.212433 1 As pz 10 -0.209983 1 As py + 15 -0.150899 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.713440D-01 + MO Center= -5.6D-14, 1.8D-13, 1.8D-13, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.105248 1 As py 13 0.954418 1 As py - 15 -0.503472 1 As px 12 -0.434765 1 As px - 17 0.429910 1 As pz 14 0.371242 1 As pz - 10 -0.259023 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.797728D-01 - MO Center= -6.7D-14, -2.9D-14, -3.8D-15, r^2= 5.6D+00 + 17 0.908160 1 As pz 16 0.872559 1 As py + 14 0.781908 1 As pz 13 0.751256 1 As py + 15 -0.275558 1 As px 12 -0.237250 1 As px + 11 -0.211870 1 As pz 10 -0.203565 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.727021D-01 + MO Center= -7.8D-14, -4.1D-13, 1.5D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.180287 1 As px 12 1.019217 1 As px - 16 0.512446 1 As py 13 0.442514 1 As py - 9 -0.276609 1 As px - - Vector 23 Occ=0.000000D+00 E= 5.016541D-01 - MO Center= -1.1D-16, -5.5D-17, -5.1D-16, r^2= 1.8D+00 + 5 3.209397 1 As s 4 -1.722965 1 As s + 24 -0.642329 1 As dxx 27 -0.642329 1 As dyy + 29 -0.642329 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.987560D-01 + MO Center= 4.2D-18, -2.8D-17, 4.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.724065 1 As dxz 20 -0.406814 1 As dxz - 28 0.367580 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 5.016541D-01 - MO Center= -4.3D-18, 5.2D-16, -6.5D-16, r^2= 1.8D+00 + 29 1.018588 1 As dzz 27 -0.552991 1 As dyy + 24 -0.465597 1 As dxx 23 -0.239544 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 4.987560D-01 + MO Center= 6.0D-16, 2.8D-15, -4.8D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.566012 1 As dyz 26 -0.380079 1 As dxz - 27 -0.377074 1 As dyy 22 -0.369519 1 As dyz - 25 0.317140 1 As dxy 29 0.226829 1 As dzz - 24 0.150246 1 As dxx - - Vector 25 Occ=0.000000D+00 E= 5.016541D-01 - MO Center= -8.1D-17, -4.5D-17, 1.3D-18, r^2= 1.8D+00 + 24 0.907978 1 As dxx 27 -0.856015 1 As dyy + 18 -0.213532 1 As dxx 21 0.201311 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 4.987560D-01 + MO Center= 3.5D-17, -6.5D-17, -1.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.874169 1 As dyy 24 -0.740021 1 As dxx - 28 0.646016 1 As dyz 25 -0.229837 1 As dxy - 21 -0.206271 1 As dyy 18 0.174617 1 As dxx - 22 -0.152435 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 5.016541D-01 - MO Center= 2.0D-16, -1.0D-16, 7.0D-17, r^2= 1.8D+00 + 26 1.487193 1 As dxz 25 0.950731 1 As dxy + 20 -0.349748 1 As dxz 19 -0.223586 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 4.987560D-01 + MO Center= 2.7D-16, -1.9D-16, -1.8D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.970418 1 As dzz 24 -0.684473 1 As dxx - 28 -0.316859 1 As dyz 27 -0.285945 1 As dyy - 23 -0.228982 1 As dzz 25 0.206946 1 As dxy - 18 0.161510 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 5.016541D-01 - MO Center= -2.1D-16, -1.9D-17, -2.1D-17, r^2= 1.8D+00 + 25 1.279046 1 As dxy 28 -0.951728 1 As dyz + 26 -0.760788 1 As dxz 19 -0.300797 1 As dxy + 22 0.223821 1 As dyz 20 0.178917 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 4.987560D-01 + MO Center= 2.0D-16, -4.3D-16, 7.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.712359 1 As dxy 19 -0.404052 1 As dxy - 27 0.219894 1 As dyy 29 -0.176616 1 As dzz - 28 -0.156866 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.393534D+00 - MO Center= -8.6D-17, -1.1D-18, -4.6D-17, r^2= 2.5D+00 + 28 1.488770 1 As dyz 25 0.763524 1 As dxy + 26 -0.572092 1 As dxz 22 -0.350119 1 As dyz + 19 -0.179560 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.384837D+00 + MO Center= -7.5D-18, -2.5D-17, -2.3D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.354024 1 As s 24 -1.807281 1 As dxx - 27 -1.807281 1 As dyy 29 -1.807281 1 As dzz - 4 0.852292 1 As s 3 -0.584345 1 As s - 2 0.188329 1 As s 18 -0.164829 1 As dxx - 21 -0.164829 1 As dyy 23 -0.164829 1 As dzz - - + 5 3.353411 1 As s 24 -1.807386 1 As dxx + 27 -1.807386 1 As dyy 29 -1.807386 1 As dzz + 4 0.850327 1 As s 3 -0.583751 1 As s + 2 0.187878 1 As s 18 -0.164589 1 As dxx + 21 -0.164589 1 As dyy 23 -0.164589 1 As dzz + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.030423D+01 - MO Center= 2.0D-17, -3.5D-17, -5.8D-17, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.035249D+01 + MO Center= 6.7D-18, -1.5D-18, 1.2D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.904503 1 As pz 6 -0.356253 1 As px - 7 0.200966 1 As py - - Vector 6 Occ=1.000000D+00 E=-8.135934D+00 - MO Center= -3.9D-17, 3.9D-17, -1.4D-16, r^2= 1.2D-01 + 7 0.939030 1 As py 8 -0.279771 1 As pz + 6 -0.159679 1 As px + + Vector 6 Occ=1.000000D+00 E=-8.148569D+00 + MO Center= -2.2D-18, 6.6D-17, 5.1D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.162876 1 As s 2 -0.485616 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.980883D+00 - MO Center= -2.9D-16, 4.8D-17, 1.3D-16, r^2= 1.3D-01 + 3 1.161906 1 As s 2 -0.485733 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.996635D+00 + MO Center= 1.2D-16, -4.0D-17, -2.2D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.939729 1 As py 9 -0.499695 1 As px - 7 0.376183 1 As py 11 0.212573 1 As pz - 6 -0.200033 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.980883D+00 - MO Center= -2.8D-16, -3.7D-18, -1.5D-16, r^2= 1.3D-01 + 11 0.836837 1 As pz 10 0.532285 1 As py + 9 0.441096 1 As px 8 0.334891 1 As pz + 7 0.213014 1 As py 6 0.176521 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.996635D+00 + MO Center= 1.2D-16, -8.6D-18, 3.3D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.739572 1 As pz 9 -0.619784 1 As px - 10 -0.496863 1 As py 8 0.296058 1 As pz - 6 -0.248106 1 As px 7 -0.198899 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.980883D+00 - MO Center= 4.8D-16, 2.4D-16, -2.4D-16, r^2= 1.3D-01 + 10 0.942819 1 As py 11 -0.510592 1 As pz + 7 0.377304 1 As py 8 -0.204332 1 As pz + 9 -0.169048 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.996635D+00 + MO Center= -2.9D-16, -6.1D-17, 1.6D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.765387 1 As pz 9 0.737662 1 As px - 8 0.306392 1 As pz 6 0.295293 1 As px - 10 0.219111 1 As py - - Vector 10 Occ=1.000000D+00 E=-2.190214D+00 - MO Center= 7.6D-17, -6.4D-17, -1.1D-16, r^2= 1.6D-01 + 9 0.977265 1 As px 11 -0.466036 1 As pz + 6 0.391089 1 As px 8 -0.186501 1 As pz + + Vector 10 Occ=1.000000D+00 E=-2.206963D+00 + MO Center= 2.6D-17, -2.7D-17, 4.1D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.374267 1 As dxz 22 -0.990418 1 As dyz - 19 0.318468 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-2.190214D+00 - MO Center= -1.0D-16, -1.3D-16, 1.4D-16, r^2= 1.6D-01 + 20 1.237632 1 As dxz 21 0.577165 1 As dyy + 18 -0.532460 1 As dxx 22 0.367799 1 As dyz + 19 -0.262193 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-2.206963D+00 + MO Center= -6.4D-17, -1.5D-17, -6.8D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.388140 1 As dyz 20 1.018991 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-2.190214D+00 - MO Center= 1.3D-17, -2.0D-16, 4.4D-17, r^2= 1.6D-01 + 20 1.151328 1 As dxz 22 -0.815137 1 As dyz + 21 -0.528516 1 As dyy 18 0.439548 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-2.206963D+00 + MO Center= -1.5D-16, -1.4D-16, -3.4D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.643569 1 As dxy 22 0.248376 1 As dyz - 18 0.220169 1 As dxx 20 -0.199589 1 As dxz - 23 -0.187500 1 As dzz - - Vector 13 Occ=1.000000D+00 E=-2.190214D+00 - MO Center= -9.0D-17, 2.6D-17, 1.5D-16, r^2= 1.6D-01 + 22 1.458397 1 As dyz 18 0.452073 1 As dxx + 21 -0.403962 1 As dyy 20 0.325797 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-2.206963D+00 + MO Center= 9.4D-17, 7.2D-17, 1.1D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.874892 1 As dxx 23 -0.793295 1 As dzz - 19 -0.403449 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-2.190214D+00 - MO Center= 1.8D-17, 1.4D-16, -8.8D-18, r^2= 1.6D-01 + 23 0.947403 1 As dzz 19 -0.513752 1 As dxy + 18 -0.483406 1 As dxx 21 -0.463997 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-2.206963D+00 + MO Center= -1.0D-16, 1.3D-16, -2.7D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.991258 1 As dyy 23 -0.571057 1 As dzz - 18 -0.420201 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-6.127970D-01 - MO Center= 3.2D-16, -1.7D-16, -6.0D-16, r^2= 1.3D+00 + 19 1.618024 1 As dxy 23 0.284964 1 As dzz + 18 -0.276112 1 As dxx 22 0.183441 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-6.227070D-01 + MO Center= 9.8D-17, 7.6D-16, -3.4D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.593181 1 As s 5 0.489906 1 As s - 3 -0.412471 1 As s - - Vector 16 Occ=0.000000D+00 E=-8.030578D-03 - MO Center= 3.6D-16, 1.1D-16, -3.8D-17, r^2= 3.2D+00 + 4 0.590029 1 As s 5 0.502964 1 As s + 3 -0.414305 1 As s + + Vector 16 Occ=0.000000D+00 E=-2.095745D-02 + MO Center= 2.3D-16, 7.1D-16, -5.0D-17, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.437618 1 As px 17 0.433568 1 As pz - 12 -0.365789 1 As px 14 -0.362404 1 As pz - 9 0.166892 1 As px 11 0.165347 1 As pz - - Vector 17 Occ=0.000000D+00 E=-8.030578D-03 - MO Center= -1.2D-18, 3.4D-16, -3.7D-16, r^2= 3.2D+00 + 16 0.610736 1 As py 13 -0.482782 1 As py + 10 0.222738 1 As py 17 -0.154939 1 As pz + + Vector 17 Occ=0.000000D+00 E=-2.095745D-02 + MO Center= 4.2D-16, -4.5D-17, 9.7D-17, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.567808 1 As py 13 -0.474611 1 As py - 10 0.216541 1 As py 15 0.180755 1 As px - 17 -0.157410 1 As pz 12 -0.151087 1 As px - - Vector 18 Occ=0.000000D+00 E=-8.030578D-03 - MO Center= -1.4D-16, 2.0D-16, -2.9D-17, r^2= 3.2D+00 + 17 0.509703 1 As pz 14 -0.402916 1 As pz + 15 -0.341251 1 As px 12 0.269756 1 As px + 11 0.185891 1 As pz + + Vector 18 Occ=0.000000D+00 E=-2.095745D-02 + MO Center= 3.0D-16, 4.4D-16, 1.8D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.408775 1 As pz 15 0.394556 1 As px - 14 0.341681 1 As pz 12 -0.329795 1 As px - 16 -0.238925 1 As py 13 0.199709 1 As py - 11 -0.155892 1 As pz 9 0.150469 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.998503D-01 - MO Center= 2.6D-15, -2.1D-15, -8.0D-15, r^2= 4.2D+00 + 15 0.529672 1 As px 12 -0.418701 1 As px + 17 0.338082 1 As pz 14 -0.267251 1 As pz + 9 0.193173 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.832985D-01 + MO Center= 1.4D-15, 1.1D-14, 1.7D-16, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.276098 1 As s 4 -1.712498 1 As s - 24 -0.682070 1 As dxx 27 -0.682070 1 As dyy - 29 -0.682070 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.372940D-01 - MO Center= 7.5D-16, 2.1D-15, 7.8D-15, r^2= 4.4D+00 + 5 3.282235 1 As s 4 -1.711404 1 As s + 24 -0.686215 1 As dxx 27 -0.686215 1 As dyy + 29 -0.686215 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.219469D-01 + MO Center= -6.2D-15, -4.2D-15, -9.7D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.251527 1 As pz 17 1.122959 1 As pz - 11 -0.365656 1 As pz 13 0.322888 1 As py - 16 0.289718 1 As py - - Vector 21 Occ=0.000000D+00 E= 3.372940D-01 - MO Center= -3.3D-15, -4.1D-17, 2.0D-16, r^2= 4.4D+00 + 12 1.060231 1 As px 15 0.940283 1 As px + 13 0.738669 1 As py 16 0.655101 1 As py + 9 -0.310472 1 As px 10 -0.216307 1 As py + 14 0.185109 1 As pz 17 0.164167 1 As pz + + Vector 21 Occ=0.000000D+00 E= 3.219469D-01 + MO Center= 1.4D-15, -1.2D-15, -3.0D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.290747 1 As px 15 1.158150 1 As px - 9 -0.377115 1 As px - - Vector 22 Occ=0.000000D+00 E= 3.372940D-01 - MO Center= 1.3D-16, -3.8D-16, -1.7D-16, r^2= 4.4D+00 + 14 1.125043 1 As pz 17 0.997763 1 As pz + 12 -0.499290 1 As px 15 -0.442803 1 As px + 13 0.434710 1 As py 16 0.385530 1 As py + 11 -0.329451 1 As pz + + Vector 22 Occ=0.000000D+00 E= 3.219469D-01 + MO Center= 3.3D-15, -5.8D-15, 3.9D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.257774 1 As py 16 1.128564 1 As py - 10 -0.367481 1 As py 14 -0.317517 1 As pz - 17 -0.284899 1 As pz - - Vector 23 Occ=0.000000D+00 E= 6.052128D-01 - MO Center= 6.0D-17, -2.9D-17, 5.7D-16, r^2= 1.8D+00 + 13 0.984572 1 As py 16 0.873183 1 As py + 14 -0.635609 1 As pz 12 -0.574984 1 As px + 17 -0.563700 1 As pz 15 -0.509934 1 As px + 10 -0.288316 1 As py 11 0.186128 1 As pz + 9 0.168375 1 As px + + Vector 23 Occ=0.000000D+00 E= 5.955391D-01 + MO Center= -1.2D-17, -1.3D-15, -6.8D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.005101 1 As dzz 24 -0.623816 1 As dxx - 27 -0.381285 1 As dyy 23 -0.227595 1 As dzz - 25 -0.192555 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 6.052128D-01 - MO Center= -6.5D-17, -3.8D-17, 2.7D-16, r^2= 1.8D+00 + 27 0.993390 1 As dyy 24 -0.578220 1 As dxx + 29 -0.415170 1 As dzz 26 -0.342530 1 As dxz + 21 -0.224398 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 5.955391D-01 + MO Center= -2.7D-16, 3.1D-17, -3.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.663265 1 As dxz 28 0.569058 1 As dyz - 20 -0.376630 1 As dxz 25 0.196009 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 6.052128D-01 - MO Center= 7.0D-17, -2.8D-16, 4.2D-16, r^2= 1.8D+00 + 29 -0.910389 1 As dzz 24 0.836823 1 As dxx + 23 0.205648 1 As dzz 18 -0.189030 1 As dxx + 25 -0.173014 1 As dxy 26 -0.158521 1 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.955391D-01 + MO Center= 4.2D-16, -1.8D-16, 6.6D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.625544 1 As dyz 26 -0.598201 1 As dxz - 22 -0.368088 1 As dyz 25 0.360214 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 6.052128D-01 - MO Center= -1.7D-16, 9.3D-17, 3.9D-17, r^2= 1.8D+00 + 25 1.562644 1 As dxy 26 -0.713691 1 As dxz + 28 0.406368 1 As dyz 19 -0.352987 1 As dxy + 20 0.161216 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 5.955391D-01 + MO Center= -3.2D-17, -5.9D-17, 7.4D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.944911 1 As dyy 24 -0.807462 1 As dxx - 21 -0.213966 1 As dyy 18 0.182842 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 6.052128D-01 - MO Center= 3.2D-16, 1.1D-16, -1.0D-16, r^2= 1.8D+00 + 28 1.696809 1 As dyz 25 -0.474196 1 As dxy + 22 -0.383293 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 5.955391D-01 + MO Center= -3.0D-16, -2.3D-16, -3.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.709583 1 As dxy 28 -0.402665 1 As dyz - 19 -0.387118 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.416934D+00 - MO Center= 6.0D-17, -2.3D-17, 1.6D-17, r^2= 2.4D+00 + 26 1.573732 1 As dxz 25 0.648196 1 As dxy + 20 -0.355491 1 As dxz 28 0.259468 1 As dyz + 27 0.208121 1 As dyy 29 -0.200810 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.402150D+00 + MO Center= -3.7D-17, 2.0D-17, -4.0D-18, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.280530 1 As s 24 -1.794451 1 As dxx - 27 -1.794451 1 As dyy 29 -1.794451 1 As dzz - 4 0.887397 1 As s 3 -0.569703 1 As s - 2 0.191066 1 As s 18 -0.168615 1 As dxx - 21 -0.168615 1 As dyy 23 -0.168615 1 As dzz - + 5 3.273086 1 As s 24 -1.793262 1 As dxx + 27 -1.793262 1 As dyy 29 -1.793262 1 As dzz + 4 0.890757 1 As s 3 -0.567169 1 As s + 2 0.191287 1 As s 18 -0.169379 1 As dxx + 21 -0.169379 1 As dyy 23 -0.169379 1 As dzz + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 8 9 10 - overlap 1.000 1.000 0.897 0.840 0.915 1.000 0.992 0.848 0.844 0.757 + beta 1 2 4 3 3 6 8 8 9 12 + overlap 1.000 1.000 0.755 0.667 0.744 1.000 0.690 0.710 0.886 0.806 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 18 18 16 19 20 - overlap 0.748 0.961 0.801 0.826 1.000 0.697 0.606 0.839 1.000 0.804 + beta 10 14 10 13 15 16 18 17 20 22 + overlap 0.639 0.896 0.679 0.806 1.000 0.951 0.864 0.870 0.891 0.884 alpha 21 22 23 24 25 26 27 28 29 - beta 22 21 24 25 26 23 27 28 29 - overlap 0.741 0.881 0.982 0.925 0.921 0.947 0.931 1.000 1.000 + beta 21 19 24 23 27 26 25 28 29 + overlap 0.877 1.000 0.869 0.855 0.946 0.700 0.706 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7507 (Exact = 3.7500) - - - Task times cpu: 7.7s wall: 7.7s + = 3.7508 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.84E-4 2.87E-4 2.90E-4 4.84E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.40E-2 6.57E-2 6.70E-2 6.77E-2 6.78E-2 6.78E-2 6.78E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.26 0.26 0.27 0.27 0.27 0.27 4.49E-2 0.0 0.0 0.0 +dft:xcrho 48 63 72 3.70E-2 3.82E-2 3.90E-2 3.80E-2 3.90E-2 3.97E-2 5.52E-4 0.0 0.0 0.0 +dft:tabcd 48 63 72 2.30E-2 2.67E-2 2.90E-2 2.89E-2 2.94E-2 2.99E-2 4.15E-4 0.0 0.0 0.0 +dft:ebf 48 63 72 1.20E-2 1.32E-2 1.50E-2 1.42E-2 1.45E-2 1.47E-2 2.04E-4 0.0 0.0 0.0 +dft:excf 48 63 72 1.90E-2 2.12E-2 2.60E-2 1.87E-2 1.95E-2 2.02E-2 2.80E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 1.76E-3 1.76E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.58E-5 4.81E-5 5.10E-5 8.50E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.75E-3 3.00E-3 1.50E-3 1.50E-3 1.50E-3 1.25E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.75E-3 5.00E-3 4.85E-3 4.85E-3 4.85E-3 8.08E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.26 0.26 0.27 0.27 0.27 0.27 4.50E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.50E-3 5.00E-3 3.72E-3 3.81E-3 3.84E-3 4.22E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 9.50E-3 1.30E-2 1.27E-2 1.28E-2 1.28E-2 1.28E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.35 0.35 0.36 0.36 0.36 0.36 0.36 0.0 0.0 0.0 +dft:total 1 1 1 0.36 0.37 0.37 0.38 0.38 0.38 0.38 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.01D-04s + Task times cpu: 0.4s wall: 0.4s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 T F F F F 1.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -25661,12 +26341,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + VWN IV Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -25678,7 +26358,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25693,7 +26373,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -25702,18 +26382,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew91 Correlation (JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, C. Fiolhais, Phys.Rev. B 46, 6671 (1992) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -25722,9776 +26396,420 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 27.7 + Time prior to 1st pass: 27.7 - Time after variat. SCF: 318.5 - Time prior to 1st pass: 318.5 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.3582966944 -2.24D+03 1.27D-02 2.26D-02 319.7 - 3.37D-03 5.62D-03 - d= 0,ls=0.0,diis 2 -2235.3779093988 -1.96D-02 2.82D-03 2.24D-03 320.9 - 1.18D-03 6.64D-04 - d= 0,ls=0.0,diis 3 -2235.3791408880 -1.23D-03 1.35D-03 1.48D-04 322.1 - 7.91D-04 6.28D-05 - d= 0,ls=0.0,diis 4 -2235.3793140752 -1.73D-04 1.79D-04 1.72D-06 323.3 - 3.08D-04 6.52D-06 - d= 0,ls=0.0,diis 5 -2235.3793207580 -6.68D-06 2.75D-05 7.38D-08 324.6 - 5.60D-05 1.73D-07 - d= 0,ls=0.0,diis 6 -2235.3793209287 -1.71D-07 2.26D-06 1.03D-09 325.8 - 5.43D-07 4.67D-11 + d= 0,ls=0.0,diis 1 -2236.6074143528 -2.24D+03 1.32D-02 2.41D-02 27.7 + 3.00D-03 6.19D-03 + d= 0,ls=0.0,diis 2 -2236.6278379309 -2.04D-02 2.58D-03 2.13D-03 27.8 + 1.60D-03 9.03D-04 + d= 0,ls=0.0,diis 3 -2236.6290658638 -1.23D-03 1.39D-03 1.53D-04 27.8 + 1.02D-03 8.50D-05 + d= 0,ls=0.0,diis 4 -2236.6292640221 -1.98D-04 1.84D-04 1.82D-06 27.9 + 2.85D-04 6.04D-06 + d= 0,ls=0.0,diis 5 -2236.6292701427 -6.12D-06 2.21D-05 6.29D-08 27.9 + 4.04D-05 1.15D-07 + d= 0,ls=0.0,diis 6 -2236.6292702508 -1.08D-07 2.19D-06 9.28D-10 28.0 + 5.36D-07 4.32D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2235.379320928659 - One electron energy = -3112.617128643130 - Coulomb energy = 960.206991278482 - Exchange-Corr. energy = -82.969183564011 + Total DFT energy = -2236.629270250822 + One electron energy = -3112.740121786915 + Coulomb energy = 960.336536485847 + Exchange-Corr. energy = -84.225684949754 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 33.000000009029 - - Total iterative time = 7.3s + Numeric. integr. density = 33.000000008864 + Total iterative time = 0.3s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.031488D+01 - MO Center= 1.3D-15, 3.3D-15, 2.6D-15, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.036250D+01 + MO Center= -1.7D-17, -2.9D-17, -3.0D-18, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.924356 1 As py 6 0.360555 1 As px - - Vector 6 Occ=1.000000D+00 E=-8.148624D+00 - MO Center= 3.4D-16, -9.2D-17, 2.3D-12, r^2= 1.2D-01 + 7 0.956295 1 As py 8 -0.264989 1 As pz + + Vector 6 Occ=1.000000D+00 E=-8.165216D+00 + MO Center= -3.7D-17, 2.4D-16, 5.8D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.165683 1 As s 2 -0.485360 1 As s - - Vector 7 Occ=1.000000D+00 E=-6.000956D+00 - MO Center= -5.8D-16, 1.3D-15, -1.2D-12, r^2= 1.3D-01 + 3 1.164056 1 As s 2 -0.485517 1 As s + + Vector 7 Occ=1.000000D+00 E=-6.019204D+00 + MO Center= 3.2D-17, -7.7D-17, -1.3D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.085455 1 As pz 8 0.434414 1 As pz - - Vector 8 Occ=1.000000D+00 E=-6.000956D+00 - MO Center= 7.4D-16, -2.9D-16, 7.9D-13, r^2= 1.3D-01 + 11 0.815337 1 As pz 9 0.545693 1 As px + 10 -0.464550 1 As py 8 0.326226 1 As pz + 6 0.218338 1 As px 7 -0.185872 1 As py + + Vector 8 Occ=1.000000D+00 E=-6.019204D+00 + MO Center= -1.6D-16, -2.1D-16, -2.6D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.923427 1 As px 10 -0.570522 1 As py - 6 0.369568 1 As px 7 -0.228331 1 As py - - Vector 9 Occ=1.000000D+00 E=-6.000956D+00 - MO Center= -3.1D-16, -7.5D-16, 7.9D-13, r^2= 1.3D-01 + 10 0.866453 1 As py 11 0.624179 1 As pz + 7 0.346678 1 As py 8 0.249741 1 As pz + 9 -0.194992 1 As px + + Vector 9 Occ=1.000000D+00 E=-6.019204D+00 + MO Center= -2.2D-16, 6.4D-17, 1.5D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.923427 1 As py 9 0.570522 1 As px - 7 0.369568 1 As py 6 0.228331 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.199825D+00 - MO Center= 5.9D-16, -1.8D-16, -5.2D-18, r^2= 1.6D-01 + 9 0.917911 1 As px 10 0.460233 1 As py + 6 0.367267 1 As px 11 -0.352119 1 As pz + 7 0.184145 1 As py + + Vector 10 Occ=1.000000D+00 E=-2.219404D+00 + MO Center= 6.8D-17, -2.5D-18, -3.8D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.798614 1 As dxx 21 -0.796111 1 As dyy - 19 -0.644572 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-2.199825D+00 - MO Center= -4.4D-16, 7.0D-16, -2.6D-18, r^2= 1.6D-01 + 18 0.937961 1 As dxx 22 0.553152 1 As dyz + 23 -0.511799 1 As dzz 21 -0.426163 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.219404D+00 + MO Center= 5.5D-17, -3.8D-17, -8.4D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.594730 1 As dxy 18 0.322915 1 As dxx - 21 -0.321651 1 As dyy - - Vector 12 Occ=1.000000D+00 E=-2.199825D+00 - MO Center= -8.2D-16, -3.3D-16, -5.1D-13, r^2= 1.6D-01 + 22 1.549585 1 As dyz 23 0.333446 1 As dzz + 19 -0.328621 1 As dxy 18 -0.304111 1 As dxx + 20 -0.203444 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.219404D+00 + MO Center= -6.6D-17, 7.5D-17, -1.1D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.719971 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-2.199825D+00 - MO Center= 7.0D-16, -1.1D-16, -5.1D-13, r^2= 1.6D-01 + 20 -1.251600 1 As dxz 19 1.155337 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-2.219404D+00 + MO Center= 1.7D-16, -7.6D-17, -1.1D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.719972 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-2.199825D+00 - MO Center= -2.4D-17, -1.9D-16, -6.7D-13, r^2= 1.6D-01 + 19 1.211323 1 As dxy 20 1.155451 1 As dxz + 22 0.393382 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-2.219404D+00 + MO Center= -4.2D-18, 1.6D-16, -4.4D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.993079 1 As dzz 21 -0.498960 1 As dyy - 18 -0.494120 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-8.484284D-01 - MO Center= -8.0D-16, 1.6D-16, 7.1D-11, r^2= 1.3D+00 + 21 0.888121 1 As dyy 23 -0.778632 1 As dzz + 22 0.293950 1 As dyz 19 -0.217510 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-8.576007D-01 + MO Center= 5.3D-16, 2.0D-16, -8.3D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.603759 1 As s 5 0.421630 1 As s - 3 -0.397073 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.958950D-01 - MO Center= 5.2D-16, -9.1D-16, -4.3D-11, r^2= 2.0D+00 + 4 0.613307 1 As s 5 0.424042 1 As s + 3 -0.399499 1 As s + + Vector 16 Occ=1.000000D+00 E=-4.023078D-01 + MO Center= -1.8D-15, -6.7D-16, 1.1D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.847041 1 As pz 11 -0.328918 1 As pz - 17 -0.278409 1 As pz - - Vector 17 Occ=1.000000D+00 E=-3.958950D-01 - MO Center= 1.3D-16, -3.3D-16, 2.9D-11, r^2= 2.0D+00 + 14 0.775322 1 As pz 12 -0.316424 1 As px + 11 -0.300725 1 As pz 17 -0.252004 1 As pz + + Vector 17 Occ=1.000000D+00 E=-4.023078D-01 + MO Center= 1.3D-15, -7.6D-16, 6.6D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.739702 1 As px 13 -0.412698 1 As py - 9 -0.287237 1 As px 15 -0.243128 1 As px - 10 0.160256 1 As py - - Vector 18 Occ=1.000000D+00 E=-3.958950D-01 - MO Center= -2.8D-17, 1.7D-15, 2.9D-11, r^2= 2.0D+00 + 12 0.787496 1 As px 14 0.316379 1 As pz + 9 -0.305447 1 As px 15 -0.255962 1 As px + + Vector 18 Occ=1.000000D+00 E=-4.023078D-01 + MO Center= 4.1D-16, 4.1D-16, -2.7D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.739702 1 As py 12 0.412698 1 As px - 10 -0.287237 1 As py 16 -0.243128 1 As py - 9 -0.160256 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.825415D-01 - MO Center= 2.7D-13, -3.3D-13, 1.6D-08, r^2= 4.2D+00 + 13 0.836949 1 As py 10 -0.324628 1 As py + 16 -0.272035 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.711653D-01 + MO Center= 2.0D-13, 1.2D-14, 4.0D-13, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.206230 1 As s 4 -1.726265 1 As s - 24 -0.641436 1 As dxx 27 -0.641436 1 As dyy - 29 -0.641436 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.827683D-01 - MO Center= -5.2D-14, 3.1D-13, -3.9D-12, r^2= 5.6D+00 + 17 1.148145 1 As pz 14 0.988368 1 As pz + 15 0.585512 1 As px 12 0.504031 1 As px + 11 -0.267803 1 As pz + + Vector 20 Occ=0.000000D+00 E= 2.711653D-01 + MO Center= 1.3D-13, -1.9D-14, -6.5D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.271204 1 As py 13 1.096312 1 As py - 10 -0.297329 1 As py 15 -0.211820 1 As px - 12 -0.182678 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.827683D-01 - MO Center= -1.9D-13, -3.2D-14, -3.9D-12, r^2= 5.6D+00 + 15 1.140068 1 As px 12 0.981415 1 As px + 17 -0.576356 1 As pz 14 -0.496150 1 As pz + 9 -0.265919 1 As px 16 -0.173850 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.711653D-01 + MO Center= 2.4D-14, 2.2D-13, -1.9D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.271204 1 As px 12 1.096312 1 As px - 9 -0.297329 1 As px 16 0.211820 1 As py - 13 0.182678 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.827683D-01 - MO Center= -2.7D-14, 5.1D-14, -1.6D-08, r^2= 5.6D+00 + 16 1.277042 1 As py 13 1.099327 1 As py + 10 -0.297868 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.724917D-01 + MO Center= -3.6D-13, -2.2D-13, -3.2D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.288731 1 As pz 14 1.111428 1 As pz - 11 -0.301428 1 As pz - - Vector 23 Occ=0.000000D+00 E= 5.015967D-01 - MO Center= 2.4D-15, -3.6D-15, -3.4D-11, r^2= 1.8D+00 + 5 3.209314 1 As s 4 -1.722982 1 As s + 24 -0.642271 1 As dxx 27 -0.642271 1 As dyy + 29 -0.642271 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.983801D-01 + MO Center= 1.5D-15, 1.3D-15, -7.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.021414 1 As dzz 27 -0.512128 1 As dyy - 24 -0.509286 1 As dxx 23 -0.240943 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 5.015967D-01 - MO Center= -4.7D-14, -8.2D-14, -2.5D-11, r^2= 1.8D+00 + 27 0.822682 1 As dyy 25 0.710395 1 As dxy + 26 0.709347 1 As dxz 24 -0.434647 1 As dxx + 29 -0.388035 1 As dzz 28 0.299290 1 As dyz + 21 -0.193496 1 As dyy 19 -0.167086 1 As dxy + 20 -0.166840 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 4.983801D-01 + MO Center= -6.6D-16, -5.0D-17, 3.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.769128 1 As dxz 20 -0.417323 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 5.015967D-01 - MO Center= 5.2D-15, 2.7D-15, -2.5D-11, r^2= 1.8D+00 + 29 0.923719 1 As dzz 24 -0.805884 1 As dxx + 26 0.272475 1 As dxz 23 -0.217260 1 As dzz + 18 0.189545 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 4.983801D-01 + MO Center= 1.4D-15, -1.5D-15, -5.7D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.769140 1 As dyz 22 -0.417326 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 5.015967D-01 - MO Center= 3.9D-14, -2.8D-15, -1.5D-16, r^2= 1.8D+00 + 25 1.164222 1 As dxy 26 0.844278 1 As dxz + 27 -0.579223 1 As dyy 24 0.404707 1 As dxx + 19 -0.273827 1 As dxy 20 -0.198576 1 As dxz + 29 0.174516 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 4.983801D-01 + MO Center= -2.1D-15, 2.4D-16, -2.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.882701 1 As dxx 27 -0.881063 1 As dyy - 18 -0.208222 1 As dxx 21 0.207836 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 5.015967D-01 - MO Center= 1.4D-15, 8.7D-14, -2.9D-16, r^2= 1.8D+00 + 26 1.266112 1 As dxz 25 -1.119766 1 As dxy + 28 0.417034 1 As dyz 20 -0.297792 1 As dxz + 19 0.263371 1 As dxy 24 0.181755 1 As dxx + + Vector 27 Occ=0.000000D+00 E= 4.983801D-01 + MO Center= -2.6D-16, 9.7D-16, 2.4D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.763759 1 As dxy 19 -0.416057 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.395555D+00 - MO Center= 1.9D-17, 2.3D-17, 8.7D-12, r^2= 2.5D+00 + 28 1.686132 1 As dyz 26 -0.486557 1 As dxz + 22 -0.396581 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.384615D+00 + MO Center= -1.7D-17, 1.0D-16, 3.8D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.356486 1 As s 24 -1.807575 1 As dxx - 27 -1.807575 1 As dyy 29 -1.807575 1 As dzz - 4 0.852513 1 As s 3 -0.585008 1 As s - 2 0.188536 1 As s 18 -0.164908 1 As dxx - 21 -0.164908 1 As dyy 23 -0.164908 1 As dzz - - + 5 3.353519 1 As s 24 -1.807402 1 As dxx + 27 -1.807402 1 As dyy 29 -1.807402 1 As dzz + 4 0.850314 1 As s 3 -0.583772 1 As s + 2 0.187884 1 As s 18 -0.164592 1 As dxx + 21 -0.164592 1 As dyy 23 -0.164592 1 As dzz + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.030490D+01 - MO Center= -1.8D-15, 1.9D-16, -5.9D-14, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.035240D+01 + MO Center= 1.9D-17, -2.3D-18, -2.6D-18, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.992258 1 As pz - - Vector 6 Occ=1.000000D+00 E=-8.132260D+00 - MO Center= -7.4D-17, 4.9D-17, 1.2D-12, r^2= 1.2D-01 + 6 0.964907 1 As px 8 0.232527 1 As pz + + Vector 6 Occ=1.000000D+00 E=-8.148490D+00 + MO Center= 1.3D-16, -3.5D-17, 9.1D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.163716 1 As s 2 -0.485589 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.978396D+00 - MO Center= 8.8D-16, -1.9D-16, 5.7D-13, r^2= 1.3D-01 + 3 1.161910 1 As s 2 -0.485735 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.996555D+00 + MO Center= 1.7D-16, -2.0D-16, -2.5D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.077675 1 As px 6 0.431379 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.978396D+00 - MO Center= -1.1D-16, -9.5D-16, 5.7D-13, r^2= 1.3D-01 + 9 0.927942 1 As px 11 -0.473603 1 As pz + 6 0.371350 1 As px 10 0.304668 1 As py + 8 -0.189530 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.996555D+00 + MO Center= -2.3D-16, 1.3D-16, 6.3D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.077675 1 As py 7 0.431379 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.978396D+00 - MO Center= -1.1D-15, 1.0D-15, -3.8D-13, r^2= 1.3D-01 + 11 0.711776 1 As pz 10 -0.598511 1 As py + 9 0.559784 1 As px 8 0.284843 1 As pz + 7 -0.239516 1 As py 6 0.224018 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.996555D+00 + MO Center= -2.0D-16, -2.7D-17, -3.0D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.085412 1 As pz 8 0.434476 1 As pz - - Vector 10 Occ=1.000000D+00 E=-2.187047D+00 - MO Center= 4.9D-16, 4.6D-16, -9.6D-19, r^2= 1.6D-01 + 10 0.852737 1 As py 11 0.668785 1 As pz + 7 0.341254 1 As py 8 0.267639 1 As pz + + Vector 10 Occ=1.000000D+00 E=-2.206859D+00 + MO Center= -3.7D-17, -1.1D-16, -1.9D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.717889 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-2.187047D+00 - MO Center= 4.4D-16, 3.5D-16, -9.7D-18, r^2= 1.6D-01 + 18 0.989761 1 As dxx 21 -0.525733 1 As dyy + 23 -0.464028 1 As dzz 22 -0.164444 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-2.206859D+00 + MO Center= -3.6D-17, 1.6D-16, 1.1D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.860459 1 As dxx 21 -0.857423 1 As dyy - - Vector 12 Occ=1.000000D+00 E=-2.187047D+00 - MO Center= 1.3D-16, -6.3D-16, -7.4D-13, r^2= 1.6D-01 + 22 1.592550 1 As dyz 19 -0.528208 1 As dxy + 21 -0.224980 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-2.206859D+00 + MO Center= 1.7D-16, -1.5D-17, 6.5D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.713502 1 As dxz 22 -0.191408 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-2.187047D+00 - MO Center= -5.6D-16, -5.3D-16, -7.4D-13, r^2= 1.6D-01 + 19 1.554506 1 As dxy 22 0.560409 1 As dyz + 20 0.402702 1 As dxz 23 -0.159205 1 As dzz + + Vector 13 Occ=1.000000D+00 E=-2.206859D+00 + MO Center= 4.0D-17, -1.5D-16, 1.3D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.713503 1 As dyz 20 0.191408 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-2.187047D+00 - MO Center= -3.1D-16, 1.9D-16, -9.9D-13, r^2= 1.6D-01 + 23 -0.844487 1 As dzz 21 0.800939 1 As dyy + 19 -0.317275 1 As dxy 20 -0.286654 1 As dxz + 22 0.277685 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-2.206859D+00 + MO Center= -1.1D-16, 1.8D-17, 4.2D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.995440 1 As dzz 21 -0.500375 1 As dyy - 18 -0.495065 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-6.051554D-01 - MO Center= 2.9D-16, -5.6D-17, -1.2D-10, r^2= 1.3D+00 + 20 1.650301 1 As dxz 19 -0.420573 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-6.221780D-01 + MO Center= 1.1D-15, 6.6D-16, 2.6D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.604102 1 As s 5 0.466969 1 As s - 3 -0.410962 1 As s - - Vector 16 Occ=0.000000D+00 E= 6.064530D-03 - MO Center= 1.9D-15, -5.0D-15, -3.9D-12, r^2= 3.1D+00 + 4 0.589369 1 As s 5 0.504576 1 As s + 3 -0.414468 1 As s + + Vector 16 Occ=0.000000D+00 E=-2.103310D-02 + MO Center= 1.4D-15, -1.9D-16, -1.0D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.582201 1 As px 12 0.533244 1 As px - 9 -0.238813 1 As px - - Vector 17 Occ=0.000000D+00 E= 6.064530D-03 - MO Center= -9.8D-16, -1.2D-16, -3.9D-12, r^2= 3.1D+00 + 17 0.583047 1 As pz 14 -0.455960 1 As pz + 15 -0.242623 1 As px 11 0.210847 1 As pz + 12 0.189739 1 As px + + Vector 17 Occ=0.000000D+00 E=-2.103310D-02 + MO Center= -1.3D-15, 2.2D-15, 7.7D-17, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -0.582201 1 As py 13 0.533244 1 As py - 10 -0.238813 1 As py - - Vector 18 Occ=0.000000D+00 E= 6.064531D-03 - MO Center= 4.9D-17, 1.0D-16, 8.2D-11, r^2= 3.1D+00 + 15 0.569252 1 As px 12 -0.445172 1 As px + 17 0.221478 1 As pz 9 0.205858 1 As px + 14 -0.173203 1 As pz 16 -0.168928 1 As py + + Vector 18 Occ=0.000000D+00 E=-2.103310D-02 + MO Center= 3.8D-16, -4.3D-16, 9.2D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.591898 1 As pz 14 0.542126 1 As pz - 11 -0.242791 1 As pz - - Vector 19 Occ=0.000000D+00 E= 3.212311D-01 - MO Center= 4.1D-15, -1.6D-15, -1.9D-09, r^2= 4.2D+00 + 16 0.608501 1 As py 13 -0.475866 1 As py + 10 0.220051 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.828890D-01 + MO Center= 1.3D-14, 7.6D-15, 2.2D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.264831 1 As s 4 -1.712674 1 As s - 24 -0.674079 1 As dxx 27 -0.674079 1 As dyy - 29 -0.674079 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.521201D-01 - MO Center= 2.8D-16, 4.0D-15, -1.2D-12, r^2= 4.5D+00 + 5 3.283369 1 As s 4 -1.711207 1 As s + 24 -0.686965 1 As dxx 27 -0.686965 1 As dyy + 29 -0.686965 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.213585D-01 + MO Center= -5.9D-15, -7.8D-16, 2.3D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.280584 1 As py 16 1.171383 1 As py - 10 -0.372268 1 As py - - Vector 21 Occ=0.000000D+00 E= 3.521201D-01 - MO Center= -3.7D-16, 2.1D-15, -1.2D-12, r^2= 4.5D+00 + 12 1.246543 1 As px 15 1.103044 1 As px + 14 -0.390782 1 As pz 9 -0.365216 1 As px + 17 -0.345797 1 As pz + + Vector 21 Occ=0.000000D+00 E= 3.213585D-01 + MO Center= -7.3D-15, -1.6D-15, -2.4D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.280584 1 As px 15 1.171383 1 As px - 9 -0.372268 1 As px - - Vector 22 Occ=0.000000D+00 E= 3.521201D-01 - MO Center= -4.6D-15, -2.4D-15, 1.9D-09, r^2= 4.5D+00 + 14 1.244061 1 As pz 17 1.100847 1 As pz + 12 0.388264 1 As px 11 -0.364489 1 As pz + 15 0.343568 1 As px + + Vector 22 Occ=0.000000D+00 E= 3.213585D-01 + MO Center= 4.0D-16, -6.0D-15, 6.6D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.287965 1 As pz 17 1.178134 1 As pz - 11 -0.374413 1 As pz - - Vector 23 Occ=0.000000D+00 E= 6.142163D-01 - MO Center= -2.0D-15, 3.0D-15, 5.6D-18, r^2= 1.8D+00 + 13 1.303033 1 As py 16 1.153031 1 As py + 10 -0.381767 1 As py + + Vector 23 Occ=0.000000D+00 E= 5.959996D-01 + MO Center= -3.8D-16, -3.9D-16, -1.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.270545 1 As dxy 24 -0.615459 1 As dxx - 27 0.616282 1 As dyy 19 -0.287262 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 6.142163D-01 - MO Center= 1.9D-15, -5.4D-16, 6.1D-18, r^2= 1.8D+00 + 28 1.309173 1 As dyz 26 -0.908290 1 As dxz + 27 0.419560 1 As dyy 22 -0.295692 1 As dyz + 24 -0.288951 1 As dxx 20 0.205148 1 As dxz + 25 0.198534 1 As dxy + + Vector 24 Occ=0.000000D+00 E= 5.959996D-01 + MO Center= -8.6D-16, -1.5D-17, -1.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.231742 1 As dxy 24 0.634823 1 As dxx - 27 -0.635721 1 As dyy 19 -0.278489 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 6.142163D-01 - MO Center= -2.8D-14, 2.0D-17, 5.2D-12, r^2= 1.8D+00 + 29 0.928546 1 As dzz 24 -0.822667 1 As dxx + 23 -0.209723 1 As dzz 18 0.185809 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 5.959996D-01 + MO Center= 3.3D-16, 2.1D-17, -2.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.769496 1 As dxz 20 -0.400072 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 6.142163D-01 - MO Center= -1.5D-15, 9.1D-17, 5.2D-12, r^2= 1.8D+00 + 27 0.915645 1 As dyy 26 0.588589 1 As dxz + 24 -0.531516 1 As dxx 28 -0.496283 1 As dyz + 29 -0.384129 1 As dzz 21 -0.206809 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 5.959996D-01 + MO Center= 4.0D-16, -1.7D-16, -9.9D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.769580 1 As dyz 22 -0.400091 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 6.142163D-01 - MO Center= 3.0D-14, 1.1D-17, 7.0D-12, r^2= 1.8D+00 + 25 1.700981 1 As dxy 28 -0.396595 1 As dyz + 19 -0.384186 1 As dxy 26 -0.251066 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 5.959996D-01 + MO Center= -1.1D-15, -5.1D-16, -9.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.021628 1 As dzz 24 -0.511866 1 As dxx - 27 -0.509761 1 As dyy 23 -0.230983 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.427157D+00 - MO Center= -1.2D-17, -9.9D-18, 2.3D-11, r^2= 2.4D+00 + 26 1.377169 1 As dxz 28 1.001665 1 As dyz + 25 0.420596 1 As dxy 20 -0.311049 1 As dxz + 22 -0.226237 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.402176D+00 + MO Center= -1.1D-17, 2.2D-17, 3.7D-17, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.294341 1 As s 24 -1.796917 1 As dxx - 27 -1.796917 1 As dyy 29 -1.796917 1 As dzz - 4 0.879161 1 As s 3 -0.573233 1 As s - 2 0.190266 1 As s 18 -0.167279 1 As dxx - 21 -0.167279 1 As dyy 23 -0.167279 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 9 7 8 11 - overlap 1.000 1.000 1.000 0.944 0.944 1.000 1.000 0.907 0.907 0.956 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 13 14 15 18 16 17 19 20 - overlap 0.956 0.995 0.995 1.000 1.000 0.968 0.917 0.917 1.000 0.933 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 27 25 26 23 24 28 29 - overlap 0.933 0.968 1.000 1.000 1.000 0.750 0.750 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7506 (Exact = 3.7500) - - - Task times cpu: 7.9s wall: 8.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 OP Correlation (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 326.4 - Time prior to 1st pass: 326.4 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.1651202075 -2.24D+03 1.24D-02 2.11D-02 327.6 - 2.61D-03 3.94D-03 - d= 0,ls=0.0,diis 2 -2235.1832720228 -1.82D-02 2.51D-03 1.86D-03 328.7 - 1.46D-03 8.06D-04 - d= 0,ls=0.0,diis 3 -2235.1843945549 -1.12D-03 1.24D-03 1.23D-04 329.9 - 9.24D-04 8.02D-05 - d= 0,ls=0.0,diis 4 -2235.1845632363 -1.69D-04 1.89D-04 1.75D-06 331.0 - 3.25D-04 6.88D-06 - d= 0,ls=0.0,diis 5 -2235.1845703031 -7.07D-06 2.33D-05 6.47D-08 332.2 - 5.06D-05 1.34D-07 - d= 0,ls=0.0,diis 6 -2235.1845704363 -1.33D-07 2.30D-06 1.00D-09 333.3 - 8.07D-07 6.36D-11 - - - Total DFT energy = -2235.184570436348 - One electron energy = -3112.407612384920 - Coulomb energy = 959.987263938242 - Exchange-Corr. energy = -82.764221989670 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000009334 - - Total iterative time = 7.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.031272D+01 - MO Center= -1.6D-17, -6.0D-17, 1.1D-15, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.941711 1 As py 6 0.314147 1 As px - - Vector 6 Occ=1.000000D+00 E=-8.134790D+00 - MO Center= -2.0D-16, -9.8D-18, 1.1D-12, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.163386 1 As s 2 -0.485535 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.989287D+00 - MO Center= 2.2D-16, 5.8D-16, -5.9D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.085318 1 As pz 8 0.434377 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.989287D+00 - MO Center= -1.4D-17, 1.5D-16, 3.6D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.048422 1 As px 6 0.419610 1 As px - 10 -0.280584 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.989287D+00 - MO Center= -3.1D-16, -6.7D-16, 3.6D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.048421 1 As py 7 0.419610 1 As py - 9 0.280584 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.191249D+00 - MO Center= 2.8D-16, -2.8D-16, -7.4D-19, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.693180 1 As dxy 18 -0.151136 1 As dxx - 21 0.151713 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-2.191249D+00 - MO Center= -1.5D-16, -3.9D-17, -2.0D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.845312 1 As dxx 21 -0.847866 1 As dyy - 19 0.302851 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-2.191249D+00 - MO Center= 1.8D-16, 3.0D-16, -2.2D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.641490 1 As dxz 22 0.513900 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-2.191249D+00 - MO Center= -2.6D-16, 4.6D-17, -2.2D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.641491 1 As dyz 20 -0.513898 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-2.191249D+00 - MO Center= -3.1D-17, -6.9D-17, -2.9D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.993070 1 As dzz 18 -0.498801 1 As dxx - 21 -0.494270 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-8.362815D-01 - MO Center= 2.6D-16, 5.0D-16, 3.1D-11, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.609601 1 As s 5 0.429057 1 As s - 3 -0.399894 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.820018D-01 - MO Center= 5.6D-16, 2.8D-17, -2.7D-11, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.843009 1 As pz 11 -0.328083 1 As pz - 17 -0.283077 1 As pz - - Vector 17 Occ=1.000000D+00 E=-3.820018D-01 - MO Center= -6.0D-17, -1.2D-17, 1.1D-11, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.606180 1 As py 12 0.585841 1 As px - 10 -0.235914 1 As py 9 -0.227998 1 As px - 16 -0.203552 1 As py 15 -0.196722 1 As px - - Vector 18 Occ=1.000000D+00 E=-3.820018D-01 - MO Center= -4.0D-16, 5.6D-16, 1.1D-11, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.606180 1 As px 13 -0.585841 1 As py - 9 -0.235914 1 As px 10 0.227998 1 As py - 15 -0.203552 1 As px 16 0.196722 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.869969D-01 - MO Center= 2.4D-14, 8.6D-15, -1.4D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.223212 1 As px 12 1.058666 1 As px - 16 0.402443 1 As py 13 0.348307 1 As py - 9 -0.287659 1 As px - - Vector 20 Occ=0.000000D+00 E= 2.869969D-01 - MO Center= -8.3D-15, 2.4D-14, -1.4D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.223212 1 As py 13 1.058666 1 As py - 15 -0.402443 1 As px 12 -0.348307 1 As px - 10 -0.287659 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.869969D-01 - MO Center= -3.0D-16, 4.6D-15, -2.9D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.287714 1 As pz 14 1.114492 1 As pz - 11 -0.302828 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.894894D-01 - MO Center= -1.6D-14, -3.6D-14, 2.9D-09, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.214743 1 As s 4 -1.722355 1 As s - 24 -0.645748 1 As dxx 27 -0.645748 1 As dyy - 29 -0.645748 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 5.184818D-01 - MO Center= 1.7D-15, -2.8D-15, -1.3D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.021413 1 As dzz 24 -0.510049 1 As dxx - 27 -0.511364 1 As dyy 23 -0.240983 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 5.184818D-01 - MO Center= -7.1D-15, 6.3D-15, -9.5D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.581941 1 As dxz 28 -0.792033 1 As dyz - 20 -0.373230 1 As dxz 22 0.186865 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 5.184818D-01 - MO Center= 4.9D-15, 6.4D-15, -9.5D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.581942 1 As dyz 26 0.792033 1 As dxz - 22 -0.373230 1 As dyz 20 -0.186865 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 5.184818D-01 - MO Center= 5.9D-16, -1.0D-14, -1.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.688080 1 As dxy 19 -0.398271 1 As dxy - 24 -0.264772 1 As dxx 27 0.264604 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 5.184818D-01 - MO Center= -1.6D-16, -6.7D-16, -6.8D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.844412 1 As dxx 27 -0.843669 1 As dyy - 25 0.529377 1 As dxy 18 -0.199223 1 As dxx - 21 0.199048 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.404372D+00 - MO Center= -2.8D-17, 3.1D-17, 9.4D-12, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.347958 1 As s 24 -1.806323 1 As dxx - 27 -1.806323 1 As dyy 29 -1.806323 1 As dzz - 4 0.853944 1 As s 3 -0.583457 1 As s - 2 0.188452 1 As s 18 -0.164856 1 As dxx - 21 -0.164856 1 As dyy 23 -0.164856 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.030252D+01 - MO Center= -6.9D-16, 1.1D-16, -2.2D-14, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.992205 1 As pz - - Vector 6 Occ=1.000000D+00 E=-8.117918D+00 - MO Center= -4.9D-17, 7.7D-17, 6.6D-13, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.161194 1 As s 2 -0.485744 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.966620D+00 - MO Center= 8.4D-16, -2.7D-16, 2.9D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.055582 1 As px 6 0.422556 1 As px - 10 -0.251879 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.966620D+00 - MO Center= 2.9D-17, -1.1D-15, 2.9D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.055581 1 As py 7 0.422556 1 As py - 9 0.251882 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.966620D+00 - MO Center= -5.3D-16, 8.2D-16, -2.3D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.085216 1 As pz 8 0.434419 1 As pz - - Vector 10 Occ=1.000000D+00 E=-2.178784D+00 - MO Center= 1.3D-16, 3.2D-16, -1.3D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.860125 1 As dxx 21 -0.861630 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-2.178784D+00 - MO Center= -1.7D-16, -1.3D-16, -3.0D-20, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.721758 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-2.178784D+00 - MO Center= -4.9D-17, -4.2D-16, -3.4D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.716017 1 As dyz 20 -0.164171 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-2.178784D+00 - MO Center= -1.4D-16, 1.2D-16, -3.4D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.716017 1 As dxz 22 0.164172 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-2.178784D+00 - MO Center= -2.5D-16, 6.0D-17, -4.5D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.995266 1 As dzz 18 -0.498934 1 As dxx - 21 -0.496331 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-6.074667D-01 - MO Center= 1.4D-16, 1.3D-16, -4.3D-11, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.586213 1 As s 5 0.491276 1 As s - 3 -0.412681 1 As s - - Vector 16 Occ=0.000000D+00 E=-3.941882D-03 - MO Center= -1.6D-16, -2.6D-16, 4.7D-12, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.528813 1 As py 13 -0.448990 1 As py - 15 0.308420 1 As px 12 -0.261865 1 As px - 10 0.204358 1 As py - - Vector 17 Occ=0.000000D+00 E=-3.941882D-03 - MO Center= 4.2D-16, -7.7D-17, 4.7D-12, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.528813 1 As px 12 -0.448990 1 As px - 16 -0.308420 1 As py 13 0.261865 1 As py - 9 0.204358 1 As px - - Vector 18 Occ=0.000000D+00 E=-3.941882D-03 - MO Center= -2.0D-17, 5.0D-16, 7.1D-11, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.612182 1 As pz 14 -0.519774 1 As pz - 11 0.236576 1 As pz - - Vector 19 Occ=0.000000D+00 E= 3.068619D-01 - MO Center= 1.5D-15, 4.3D-15, 3.2D-11, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.267838 1 As s 4 -1.716369 1 As s - 24 -0.678258 1 As dxx 27 -0.678258 1 As dyy - 29 -0.678258 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.457125D-01 - MO Center= 7.6D-16, -1.9D-16, 2.2D-13, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.295529 1 As px 15 1.166266 1 As px - 9 -0.378458 1 As px - - Vector 21 Occ=0.000000D+00 E= 3.457125D-01 - MO Center= -6.6D-17, -4.2D-16, 2.2D-13, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.295529 1 As py 16 1.166266 1 As py - 10 -0.378458 1 As py - - Vector 22 Occ=0.000000D+00 E= 3.457125D-01 - MO Center= -2.0D-15, -4.0D-15, -5.1D-11, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.297149 1 As pz 17 1.167724 1 As pz - 11 -0.378932 1 As pz - - Vector 23 Occ=0.000000D+00 E= 6.069752D-01 - MO Center= -4.5D-16, 4.4D-16, -1.8D-19, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.769567 1 As dxy 19 -0.401420 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 6.069752D-01 - MO Center= -3.5D-17, 7.3D-16, -2.5D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.884466 1 As dxx 27 -0.885101 1 As dyy - 18 -0.200638 1 As dxx 21 0.200782 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 6.069752D-01 - MO Center= -2.9D-14, 4.7D-15, -4.9D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.742795 1 As dxz 20 -0.395346 1 As dxz - 28 -0.306095 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 6.069752D-01 - MO Center= -2.8D-16, -4.7D-15, -4.9D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.742893 1 As dyz 22 -0.395369 1 As dyz - 26 0.306084 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 6.069752D-01 - MO Center= 3.0D-14, -7.0D-16, -6.5D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.021603 1 As dzz 24 -0.511351 1 As dxx - 27 -0.510252 1 As dyy 23 -0.231747 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.420112D+00 - MO Center= -2.7D-17, -4.4D-18, -2.3D-12, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.288432 1 As s 24 -1.795926 1 As dxx - 27 -1.795926 1 As dyy 29 -1.795926 1 As dzz - 4 0.885522 1 As s 3 -0.570593 1 As s - 2 0.191385 1 As s 18 -0.169060 1 As dxx - 21 -0.169060 1 As dyy 23 -0.169060 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 9 7 8 11 - overlap 1.000 1.000 0.999 0.719 0.719 1.000 1.000 1.000 1.000 0.974 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 13 12 14 15 18 16 17 20 21 - overlap 0.974 0.978 0.978 1.000 1.000 0.965 0.937 0.937 0.900 0.900 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 27 25 26 23 24 28 29 - overlap 0.965 1.000 1.000 0.958 0.958 0.954 0.954 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7507 (Exact = 3.7500) - - - Task times cpu: 7.6s wall: 7.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 334.0 - Time prior to 1st pass: 334.0 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2234.7356327535 -2.23D+03 6.95D-03 3.06D-02 335.3 - 3.95D-03 9.37D-03 - d= 0,ls=0.0,diis 2 -2234.7381241675 -2.49D-03 2.07D-03 7.26D-04 336.7 - 2.01D-03 4.55D-04 - d= 0,ls=0.0,diis 3 -2234.7406837497 -2.56D-03 9.28D-04 9.45D-05 338.1 - 1.37D-03 7.54D-05 - d= 0,ls=0.0,diis 4 -2234.7407923087 -1.09D-04 2.89D-04 5.99D-06 339.4 - 4.37D-04 8.71D-06 - d= 0,ls=0.0,diis 5 -2234.7409986688 -2.06D-04 6.99D-05 3.39D-07 340.8 - 1.14D-04 5.17D-07 - Resetting Diis - d= 0,ls=0.0,diis 6 -2234.7409963594 2.31D-06 4.15D-06 3.67D-09 342.2 - 4.38D-07 4.97D-10 - d= 0,ls=0.0,diis 7 -2234.7409978776 -1.52D-06 2.89D-07 1.44D-11 343.6 - 2.13D-07 1.19D-11 - d= 0,ls=0.0,diis 8 -2234.7409978646 1.29D-08 1.10D-07 1.14D-12 344.9 - 1.20D-07 7.51D-13 - - - Total DFT energy = -2234.740997864619 - One electron energy = -3108.787243792206 - Coulomb energy = 956.205074166988 - Exchange-Corr. energy = -82.158828239401 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000014689 - - Total iterative time = 11.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.002402D+01 - MO Center= -4.0D-14, -1.1D-13, 3.1D-13, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.926127 1 As pz 7 -0.336988 1 As py - - Vector 6 Occ=1.000000D+00 E=-7.911435D+00 - MO Center= -1.5D-16, -2.0D-16, -9.4D-12, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.151008 1 As s 2 -0.485572 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.774742D+00 - MO Center= 6.1D-14, -2.1D-13, -3.5D-12, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.039420 1 As py 7 0.416668 1 As py - 9 -0.300967 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.774742D+00 - MO Center= -6.7D-13, -1.9D-13, -3.5D-12, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.035855 1 As px 6 0.415239 1 As px - 10 0.296569 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.774742D+00 - MO Center= 6.1D-13, 4.0D-13, 3.6D-12, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.076963 1 As pz 8 0.431718 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.999228D+00 - MO Center= -3.3D-13, 4.5D-14, -1.4D-12, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.651797 1 As dyz 19 0.407441 1 As dxy - 20 -0.208027 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.999228D+00 - MO Center= 1.7D-13, -7.0D-13, -5.7D-13, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.337168 1 As dxy 20 1.052161 1 As dxz - 22 -0.196637 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.999228D+00 - MO Center= 2.3D-13, 6.5D-13, -9.7D-13, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.335612 1 As dxz 19 -0.991271 1 As dxy - 22 0.412919 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.999228D+00 - MO Center= -2.0D-14, 1.5D-15, -3.8D-13, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.987275 1 As dxx 21 -0.549827 1 As dyy - 23 -0.437448 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.999228D+00 - MO Center= -4.1D-14, 3.2D-16, -1.6D-12, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.887224 1 As dzz 21 0.821812 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-7.893321D-01 - MO Center= 6.3D-16, 2.0D-16, -9.9D-10, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.549631 1 As s 5 0.487234 1 As s - 3 -0.396022 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.520010D-01 - MO Center= 3.2D-12, 4.7D-12, -3.8D-10, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.643190 1 As py 12 0.439312 1 As px - 16 -0.293255 1 As py 10 -0.260537 1 As py - 15 -0.200299 1 As px 9 -0.177952 1 As px - - Vector 17 Occ=1.000000D+00 E=-3.520010D-01 - MO Center= -1.6D-11, 1.1D-11, -3.8D-10, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.643132 1 As px 13 -0.439179 1 As py - 15 -0.293229 1 As px 9 -0.260514 1 As px - 16 0.200239 1 As py 10 0.177899 1 As py - - Vector 18 Occ=1.000000D+00 E=-3.520010D-01 - MO Center= 1.3D-11, -1.6D-11, 6.9D-10, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.778768 1 As pz 17 -0.355070 1 As pz - 11 -0.315456 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.921309D-01 - MO Center= 1.7D-14, 4.9D-15, -1.6D-08, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.248255 1 As s 4 -1.728638 1 As s - 24 -0.672042 1 As dxx 27 -0.672042 1 As dyy - 29 -0.672042 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.027502D-01 - MO Center= -1.0D-10, 1.5D-10, 3.3D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.057196 1 As py 13 0.965999 1 As py - 15 -0.703096 1 As px 12 -0.642445 1 As px - 10 -0.270582 1 As py 9 0.179953 1 As px - - Vector 21 Occ=0.000000D+00 E= 3.027502D-01 - MO Center= -2.1D-12, -1.4D-12, 3.1D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.057270 1 As px 12 0.966066 1 As px - 16 0.703148 1 As py 13 0.642492 1 As py - 9 -0.270601 1 As px 10 -0.179966 1 As py - - Vector 22 Occ=0.000000D+00 E= 3.027502D-01 - MO Center= 1.0D-10, -1.5D-10, 1.6D-08, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.269649 1 As pz 14 1.160124 1 As pz - 11 -0.324958 1 As pz - - Vector 23 Occ=0.000000D+00 E= 5.437557D-01 - MO Center= 7.0D-12, 7.7D-13, 3.6D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.536630 1 As dxy 24 -0.447587 1 As dxx - 27 0.425725 1 As dyy 19 -0.383542 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 5.437557D-01 - MO Center= -5.0D-11, -4.8D-11, 3.4D-10, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.641617 1 As dxz 28 -0.558562 1 As dyz - 20 -0.409747 1 As dxz 27 0.158542 1 As dyy - 24 -0.153052 1 As dxx - - Vector 25 Occ=0.000000D+00 E= 5.437557D-01 - MO Center= 2.6D-11, -3.5D-11, 3.5D-10, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.649025 1 As dyz 26 0.603352 1 As dxz - 22 -0.411596 1 As dyz 20 -0.150596 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 5.437557D-01 - MO Center= 1.0D-11, 8.0D-11, 2.3D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.856691 1 As dxy 24 0.792319 1 As dxx - 27 -0.692121 1 As dyy 28 -0.306816 1 As dyz - 26 0.254625 1 As dxz 19 -0.213830 1 As dxy - 18 -0.197763 1 As dxx 21 0.172753 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 5.437557D-01 - MO Center= 6.9D-12, 1.4D-12, 4.7D-10, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.015313 1 As dzz 27 -0.592031 1 As dyy - 24 -0.423281 1 As dxx 23 -0.253422 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.448139D+00 - MO Center= 4.3D-17, 4.2D-17, -1.9D-11, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.310100 1 As s 24 -1.799061 1 As dxx - 27 -1.799061 1 As dyy 29 -1.799061 1 As dzz - 4 0.891846 1 As s 3 -0.575089 1 As s - 2 0.195639 1 As s 18 -0.172604 1 As dxx - 21 -0.172604 1 As dyy 23 -0.172604 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.001604D+01 - MO Center= 5.8D-16, -9.6D-17, -2.8D-15, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.961715 1 As px 8 0.186709 1 As pz - 7 -0.158866 1 As py - - Vector 6 Occ=1.000000D+00 E=-7.894870D+00 - MO Center= -3.2D-17, 4.0D-17, 2.0D-12, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.151721 1 As s 2 -0.486038 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.750800D+00 - MO Center= 3.6D-13, -4.5D-13, -5.9D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.812485 1 As py 9 -0.653593 1 As px - 7 0.325704 1 As py 11 0.294664 1 As pz - 6 -0.262008 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.750800D+00 - MO Center= -2.6D-13, 5.2D-13, -2.4D-12, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.040998 1 As pz 8 0.417309 1 As pz - 10 -0.268506 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.750800D+00 - MO Center= -9.6D-14, -7.5D-14, -4.3D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.853574 1 As px 10 0.664767 1 As py - 6 0.342176 1 As px 7 0.266488 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.978833D+00 - MO Center= -6.0D-13, 1.0D-12, 3.6D-12, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.599284 1 As dxz 19 0.514856 1 As dxy - 22 -0.287712 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.978833D+00 - MO Center= 1.7D-13, -1.3D-13, 2.5D-12, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.958474 1 As dxx 23 -0.673048 1 As dzz - 21 -0.285426 1 As dyy 20 0.215136 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.978833D+00 - MO Center= -8.7D-15, 2.2D-13, 4.0D-12, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.692838 1 As dyz 20 0.295209 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.978833D+00 - MO Center= 2.7D-13, -1.1D-12, 3.8D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.637674 1 As dxy 20 -0.516920 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-1.978833D+00 - MO Center= 1.7D-13, 3.6D-14, 2.9D-12, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.946611 1 As dyy 23 -0.727820 1 As dzz - 18 -0.218790 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-4.722408D-01 - MO Center= -2.8D-16, -5.8D-17, 1.3D-09, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.618406 1 As s 4 0.526825 1 As s - 3 -0.421922 1 As s - - Vector 16 Occ=0.000000D+00 E= 8.682887D-02 - MO Center= -2.0D-11, 1.5D-11, 1.1D-10, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.621352 1 As px 16 -0.457776 1 As py - 12 -0.265810 1 As px 13 0.195833 1 As py - - Vector 17 Occ=0.000000D+00 E= 8.682887D-02 - MO Center= 2.5D-11, -8.4D-12, -1.4D-09, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.771765 1 As pz 14 -0.330155 1 As pz - 11 0.182232 1 As pz - - Vector 18 Occ=0.000000D+00 E= 8.682887D-02 - MO Center= -4.7D-12, -6.4D-12, 1.1D-10, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.621466 1 As py 15 0.457778 1 As px - 13 -0.265858 1 As py 12 -0.195834 1 As px - - Vector 19 Occ=0.000000D+00 E= 3.716538D-01 - MO Center= -4.9D-17, 9.5D-16, 2.7D-09, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.340500 1 As s 4 -1.706991 1 As s - 24 -0.729764 1 As dxx 27 -0.729764 1 As dyy - 29 -0.729764 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 4.296410D-01 - MO Center= -3.1D-13, -6.1D-12, 7.2D-11, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.356090 1 As py 16 1.067521 1 As py - 10 -0.411622 1 As py - - Vector 21 Occ=0.000000D+00 E= 4.296410D-01 - MO Center= -1.2D-11, 6.0D-13, 7.2D-11, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.356078 1 As px 15 1.067512 1 As px - 9 -0.411618 1 As px - - Vector 22 Occ=0.000000D+00 E= 4.296410D-01 - MO Center= 1.2D-11, 5.5D-12, -2.4D-09, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.357829 1 As pz 17 1.068890 1 As pz - 11 -0.412150 1 As pz - - Vector 23 Occ=0.000000D+00 E= 7.380822D-01 - MO Center= -8.9D-12, 9.8D-13, -5.1D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.766813 1 As dxy 19 -0.411471 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 7.380822D-01 - MO Center= 6.7D-12, 6.6D-12, -1.9D-10, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.503509 1 As dyz 26 0.929389 1 As dxz - 22 -0.350151 1 As dyz 20 -0.216445 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 7.380822D-01 - MO Center= -9.0D-11, -3.2D-11, -1.3D-10, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.162636 1 As dxz 28 -0.710716 1 As dyz - 27 -0.650424 1 As dyy 24 0.357396 1 As dxx - 29 0.293029 1 As dzz 20 -0.270765 1 As dxz - 22 0.165518 1 As dyz 21 0.151477 1 As dyy - - Vector 26 Occ=0.000000D+00 E= 7.380822D-01 - MO Center= 5.9D-12, -1.5D-11, -2.3D-10, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.968525 1 As dzz 24 -0.733197 1 As dxx - 27 -0.235328 1 As dyy 23 -0.225559 1 As dzz - 26 -0.197145 1 As dxz 18 0.170754 1 As dxx - 28 0.168683 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 7.380822D-01 - MO Center= 8.6D-11, 3.9D-11, -7.6D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 0.935943 1 As dxz 27 0.751360 1 As dyy - 24 -0.614726 1 As dxx 28 -0.573780 1 As dyz - 20 -0.217971 1 As dxz 21 -0.174984 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.535829D+00 - MO Center= 3.6D-17, 1.2D-17, 4.7D-11, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.198089 1 As s 24 -1.778801 1 As dxx - 27 -1.778801 1 As dyy 29 -1.778801 1 As dzz - 4 0.937710 1 As s 3 -0.554023 1 As s - 2 0.197776 1 As s 18 -0.175831 1 As dxx - 21 -0.175831 1 As dyy 23 -0.175831 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 9 8 12 - overlap 1.000 1.000 0.705 0.875 0.828 1.000 0.879 0.916 0.952 0.926 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 13 11 14 15 18 16 17 19 20 - overlap 0.825 0.770 0.950 0.958 1.000 0.938 0.937 0.938 0.999 0.754 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 23 27 24 25 26 28 29 - overlap 0.754 0.938 0.862 0.728 0.971 0.619 0.913 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7523 (Exact = 3.7500) - - - Task times cpu: 11.6s wall: 11.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 FT97 Correlation (M Filatov, W Thiel, Int.J.Quant.Chem. 62, 603 (1997) doi:10.1002/(SICI)1097-461X(1997)62:6<603::AID-QUA4>3.0.CO;2-#) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 345.5 - Time prior to 1st pass: 345.5 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.2226001296 -2.24D+03 1.18D-02 2.09D-02 346.7 - 8.32D-03 1.07D-02 - d= 0,ls=0.0,diis 2 -2235.2410326727 -1.84D-02 1.98D-03 1.33D-03 347.8 - 1.35D-03 1.04D-03 - d= 0,ls=0.0,diis 3 -2235.2416654753 -6.33D-04 6.00D-04 4.78D-05 348.9 - 2.69D-04 2.08D-05 - d= 0,ls=0.0,diis 4 -2235.2416986343 -3.32D-05 7.08D-05 7.65D-07 350.0 - 5.86D-05 1.25D-06 - d= 0,ls=0.0,diis 5 -2235.2416996417 -1.01D-06 2.15D-05 1.56D-08 351.1 - 5.09D-05 4.38D-07 - d= 0,ls=0.0,diis 6 -2235.2416998729 -2.31D-07 7.12D-06 5.18D-09 352.3 - 3.29D-05 6.88D-08 - d= 0,ls=0.0,diis 7 -2235.2416999109 -3.80D-08 7.14D-07 4.99D-11 353.4 - 2.47D-06 3.55D-10 - - - Total DFT energy = -2235.241699910890 - One electron energy = -3112.379590531177 - Coulomb energy = 959.952393990711 - Exchange-Corr. energy = -82.814503370423 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000010540 - - Total iterative time = 7.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.031559D+01 - MO Center= 2.9D-15, -1.9D-14, 3.6D-15, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.962444 1 As py 8 -0.181356 1 As pz - 6 -0.162555 1 As px - - Vector 6 Occ=1.000000D+00 E=-8.159399D+00 - MO Center= 4.2D-14, 4.3D-13, 3.7D-14, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.173378 1 As s 2 -0.484426 1 As s - - Vector 7 Occ=1.000000D+00 E=-6.007221D+00 - MO Center= 5.1D-14, 3.2D-14, 1.8D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.882702 1 As pz 10 -0.631786 1 As py - 8 0.353184 1 As pz 7 -0.252788 1 As py - - Vector 8 Occ=1.000000D+00 E=-6.007221D+00 - MO Center= 1.0D-13, -7.2D-14, -1.4D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.739275 1 As py 9 -0.589104 1 As px - 11 0.533659 1 As pz 7 0.295796 1 As py - 6 -0.235710 1 As px 8 0.213526 1 As pz - - Vector 9 Occ=1.000000D+00 E=-6.007221D+00 - MO Center= -1.2D-13, 1.0D-13, -6.5D-14, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.911742 1 As px 10 0.482371 1 As py - 6 0.364803 1 As px 11 0.338242 1 As pz - 7 0.193005 1 As py - - Vector 10 Occ=1.000000D+00 E=-2.200807D+00 - MO Center= -3.6D-14, -4.7D-14, 4.2D-14, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.082208 1 As dxz 19 -0.846872 1 As dxy - 22 -0.680431 1 As dyz 23 0.425022 1 As dzz - 18 -0.341973 1 As dxx - - Vector 11 Occ=1.000000D+00 E=-2.200807D+00 - MO Center= -1.7D-14, -1.0D-13, 3.9D-14, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.346485 1 As dyz 19 -0.892950 1 As dxy - 20 0.358929 1 As dxz 21 0.239966 1 As dyy - 23 -0.229940 1 As dzz - - Vector 12 Occ=1.000000D+00 E=-2.200807D+00 - MO Center= 3.2D-14, -9.6D-14, -8.3D-15, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.846929 1 As dzz 22 0.749537 1 As dyz - 21 -0.591695 1 As dyy 19 0.295363 1 As dxy - 18 -0.255234 1 As dxx 20 -0.214958 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-2.200807D+00 - MO Center= -5.2D-14, -7.1D-14, -7.6D-14, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.265333 1 As dxz 19 1.069591 1 As dxy - 22 0.336146 1 As dyz 18 0.172507 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-2.200807D+00 - MO Center= 4.8D-14, -8.0D-14, 1.5D-15, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.880242 1 As dxx 21 -0.755864 1 As dyy - 19 -0.463151 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-8.256624D-01 - MO Center= -3.0D-13, 6.6D-12, 3.8D-12, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.604369 1 As s 5 0.459915 1 As s - 3 -0.411735 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.708572D-01 - MO Center= 2.3D-12, -3.5D-13, 8.3D-13, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.722798 1 As py 12 -0.368988 1 As px - 10 -0.282518 1 As py 16 -0.262726 1 As py - 14 0.162074 1 As pz - - Vector 17 Occ=1.000000D+00 E=-3.708572D-01 - MO Center= -1.8D-12, 1.9D-12, 9.9D-13, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.663065 1 As px 13 0.403010 1 As py - 14 -0.287723 1 As pz 9 -0.259170 1 As px - 15 -0.241014 1 As px 10 -0.157523 1 As py - - Vector 18 Occ=1.000000D+00 E=-3.708572D-01 - MO Center= -1.3D-12, 1.5D-12, -2.3D-12, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.758818 1 As pz 12 0.330227 1 As px - 11 -0.296596 1 As pz 17 -0.275819 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.871690D-01 - MO Center= 1.2D-11, 9.4D-10, 4.4D-10, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.199803 1 As s 4 -1.727264 1 As s - 24 -0.638882 1 As dxx 27 -0.638882 1 As dyy - 29 -0.638882 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.891904D-01 - MO Center= 3.9D-10, -7.9D-10, -1.4D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.138005 1 As py 13 0.998219 1 As py - 15 -0.561097 1 As px 12 -0.492175 1 As px - 10 -0.272191 1 As py 17 0.194854 1 As pz - 14 0.170920 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.891904D-01 - MO Center= -2.8D-10, -1.5D-10, 8.3D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.091847 1 As px 12 0.957731 1 As px - 16 0.593439 1 As py 13 0.520544 1 As py - 17 -0.321800 1 As pz 14 -0.282272 1 As pz - 9 -0.261151 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.891904D-01 - MO Center= -1.2D-10, 7.7D-12, -3.8D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.227327 1 As pz 14 1.076569 1 As pz - 15 0.375359 1 As px 12 0.329252 1 As px - 11 -0.293555 1 As pz - - Vector 23 Occ=0.000000D+00 E= 5.314290D-01 - MO Center= 1.7D-12, -3.3D-12, 9.8D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.962619 1 As dxy 27 -0.755487 1 As dyy - 29 0.709569 1 As dzz 19 -0.225969 1 As dxy - 26 -0.192074 1 As dxz 21 0.177346 1 As dyy - 23 -0.166567 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 5.314290D-01 - MO Center= -6.6D-13, -2.8D-12, 1.2D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.193957 1 As dxy 27 0.677581 1 As dyy - 24 -0.618407 1 As dxx 19 -0.280274 1 As dxy - 21 -0.159058 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 5.314290D-01 - MO Center= 3.2D-13, -1.4D-12, -2.0D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 -0.830903 1 As dyz 25 0.785908 1 As dxy - 24 0.676076 1 As dxx 29 -0.561843 1 As dzz - 26 0.500443 1 As dxz 22 0.195049 1 As dyz - 19 -0.184487 1 As dxy 18 -0.158705 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 5.314290D-01 - MO Center= 3.5D-13, 9.5D-14, -1.0D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.387024 1 As dxz 28 -0.656840 1 As dyz - 29 0.428512 1 As dzz 24 -0.410945 1 As dxx - 20 -0.325596 1 As dxz 25 -0.263056 1 As dxy - 22 0.154189 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 5.314290D-01 - MO Center= -8.4D-13, -1.1D-12, -2.2D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.411370 1 As dyz 26 0.952307 1 As dxz - 22 -0.331311 1 As dyz 25 0.301774 1 As dxy - 20 -0.223548 1 As dxz 29 -0.192569 1 As dzz - 24 0.181307 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.402678D+00 - MO Center= -1.2D-13, -9.3D-14, -2.6D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.357804 1 As s 24 -1.808602 1 As dxx - 27 -1.808602 1 As dyy 29 -1.808602 1 As dzz - 4 0.842158 1 As s 3 -0.583844 1 As s - 2 0.186422 1 As s 18 -0.163483 1 As dxx - 21 -0.163483 1 As dyy 23 -0.163483 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.030478D+01 - MO Center= 1.4D-15, 7.1D-16, 9.3D-16, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.859276 1 As px 8 0.491001 1 As pz - - Vector 6 Occ=1.000000D+00 E=-8.140772D+00 - MO Center= -1.4D-14, 1.8D-13, -6.9D-15, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.172598 1 As s 2 -0.484373 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.982039D+00 - MO Center= 2.1D-14, 6.3D-14, -5.8D-14, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.859734 1 As pz 9 -0.538291 1 As px - 10 0.384606 1 As py 8 0.344082 1 As pz - 6 -0.215434 1 As px 7 0.153927 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.982039D+00 - MO Center= -1.8D-14, -1.7D-14, 4.5D-14, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.004592 1 As py 7 0.402057 1 As py - 11 -0.402494 1 As pz 8 -0.161086 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.982039D+00 - MO Center= -1.2D-14, 6.9D-14, -3.4D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.938856 1 As px 11 0.525050 1 As pz - 6 0.375748 1 As px 8 0.210135 1 As pz - - Vector 10 Occ=1.000000D+00 E=-2.188479D+00 - MO Center= 1.3D-15, -1.7D-14, 9.9D-15, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.801748 1 As dyy 23 -0.773396 1 As dzz - 20 0.502572 1 As dxz 19 -0.473932 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-2.188479D+00 - MO Center= 3.5D-15, 4.3D-15, 4.1D-15, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.137543 1 As dyz 19 -0.643897 1 As dxy - 18 -0.588284 1 As dxx 20 -0.449088 1 As dxz - 23 0.356887 1 As dzz 21 0.231397 1 As dyy - - Vector 12 Occ=1.000000D+00 E=-2.188479D+00 - MO Center= -4.0D-15, -2.1D-15, 7.1D-15, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.138655 1 As dxz 18 -0.657970 1 As dxx - 23 0.461638 1 As dzz 19 0.396217 1 As dxy - 22 -0.376280 1 As dyz 21 0.196332 1 As dyy - - Vector 13 Occ=1.000000D+00 E=-2.188479D+00 - MO Center= -2.7D-15, -1.1D-14, 9.7D-15, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.092082 1 As dxz 22 0.697868 1 As dyz - 19 -0.635363 1 As dxy 21 -0.492283 1 As dyy - 18 0.442288 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-2.188479D+00 - MO Center= 1.2D-15, -9.1D-15, 4.5D-15, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.328300 1 As dxy 22 1.018857 1 As dyz - 23 -0.216730 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-6.909256D-01 - MO Center= 3.6D-12, -2.7D-11, -3.3D-12, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.714086 1 As s 3 -0.372781 1 As s - 5 0.294706 1 As s - - Vector 16 Occ=0.000000D+00 E=-3.212389D-02 - MO Center= 1.1D-11, -5.7D-12, -1.0D-11, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.452764 1 As py 14 -0.408599 1 As pz - 12 0.384466 1 As px 16 -0.261959 1 As py - 17 0.236406 1 As pz 15 -0.222443 1 As px - 10 -0.185301 1 As py 11 0.167225 1 As pz - 9 -0.157348 1 As px - - Vector 17 Occ=0.000000D+00 E=-3.212389D-02 - MO Center= 6.2D-12, -6.4D-12, 1.3D-11, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.553084 1 As pz 13 0.460168 1 As py - 17 -0.320001 1 As pz 16 -0.266242 1 As py - 11 -0.226358 1 As pz 10 -0.188331 1 As py - - Vector 18 Occ=0.000000D+00 E=-3.212389D-02 - MO Center= -1.1D-11, -1.2D-11, -1.4D-11, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.608147 1 As px 15 -0.351860 1 As px - 13 -0.320956 1 As py 9 -0.248894 1 As px - 14 0.216580 1 As pz 16 0.185697 1 As py - - Vector 19 Occ=0.000000D+00 E= 3.147373D-01 - MO Center= -1.9D-10, 1.1D-10, -4.6D-11, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.056216 1 As px 12 1.010903 1 As px - 16 -0.617701 1 As py 13 -0.591200 1 As py - 9 -0.284351 1 As px 17 0.259251 1 As pz - 14 0.248129 1 As pz 10 0.166295 1 As py - - Vector 20 Occ=0.000000D+00 E= 3.147373D-01 - MO Center= 1.1D-10, 2.9D-10, 2.4D-10, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.920751 1 As py 13 0.881250 1 As py - 17 0.771123 1 As pz 14 0.738041 1 As pz - 15 0.349203 1 As px 12 0.334222 1 As px - 10 -0.247882 1 As py 11 -0.207599 1 As pz - - Vector 21 Occ=0.000000D+00 E= 3.147373D-01 - MO Center= 5.3D-11, 5.3D-11, -8.8D-11, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.950008 1 As pz 14 0.909251 1 As pz - 16 -0.578809 1 As py 15 -0.571684 1 As px - 13 -0.553977 1 As py 12 -0.547158 1 As px - 11 -0.255758 1 As pz 10 0.155825 1 As py - 9 0.153907 1 As px - - Vector 22 Occ=0.000000D+00 E= 3.206510D-01 - MO Center= 2.7D-11, -4.6D-10, -1.0D-10, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.285761 1 As s 4 -1.676778 1 As s - 24 -0.671811 1 As dxx 27 -0.671811 1 As dyy - 29 -0.671811 1 As dzz 3 -0.170910 1 As s - - Vector 23 Occ=0.000000D+00 E= 5.634436D-01 - MO Center= 1.8D-12, 1.0D-11, 3.3D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.346844 1 As dyz 26 0.872316 1 As dxz - 25 -0.465920 1 As dxy 22 -0.312500 1 As dyz - 27 0.296955 1 As dyy 29 -0.284514 1 As dzz - 20 -0.202398 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 5.634436D-01 - MO Center= 6.4D-12, 1.0D-11, 1.0D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.008779 1 As dxy 29 -0.791503 1 As dzz - 27 0.598791 1 As dyy 28 -0.260905 1 As dyz - 19 -0.234061 1 As dxy 24 0.192712 1 As dxx - 23 0.183648 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 5.634436D-01 - MO Center= -9.3D-12, 4.8D-12, -8.1D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.897900 1 As dxx 25 -0.706575 1 As dxy - 29 -0.522269 1 As dzz 26 -0.437210 1 As dxz - 27 -0.375631 1 As dyy 18 -0.208334 1 As dxx - 19 0.163942 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 5.634436D-01 - MO Center= -5.2D-12, 1.9D-11, -4.0D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.178159 1 As dxy 28 0.687048 1 As dyz - 27 -0.637885 1 As dyy 24 0.386262 1 As dxx - 19 -0.273361 1 As dxy 29 0.251623 1 As dzz - 26 0.177937 1 As dxz 22 -0.159412 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 5.634436D-01 - MO Center= -2.0D-12, 4.3D-12, 1.1D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.465022 1 As dxz 28 -0.881181 1 As dyz - 20 -0.339921 1 As dxz 24 0.225411 1 As dxx - 27 -0.220899 1 As dyy 22 0.204455 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.409585D+00 - MO Center= -6.6D-13, 5.6D-12, 5.4D-13, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.288720 1 As s 24 -1.793255 1 As dxx - 27 -1.793255 1 As dyy 29 -1.793255 1 As dzz - 4 0.869389 1 As s 3 -0.593583 1 As s - 2 0.187260 1 As s 18 -0.155412 1 As dxx - 21 -0.155412 1 As dyy 23 -0.155412 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 8 7 9 12 - overlap 1.000 1.000 0.949 0.902 0.942 1.000 0.840 0.900 0.935 0.663 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 10 14 13 15 18 16 17 22 19 - overlap 0.643 0.826 0.689 0.628 0.998 0.703 0.926 0.725 0.998 0.772 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 20 26 25 24 27 23 28 29 - overlap 0.790 0.654 0.811 0.752 0.650 0.784 0.863 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7532 (Exact = 3.7500) - - - Task times cpu: 8.5s wall: 8.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PBE Correlation (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 354.0 - Time prior to 1st pass: 354.0 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.2248256360 -2.24D+03 1.27D-02 2.26D-02 355.2 - 3.38D-03 5.50D-03 - d= 0,ls=0.0,diis 2 -2235.2443906479 -1.96D-02 2.86D-03 2.25D-03 356.4 - 1.17D-03 6.54D-04 - d= 0,ls=0.0,diis 3 -2235.2456336996 -1.24D-03 1.35D-03 1.47D-04 357.6 - 7.82D-04 6.21D-05 - d= 0,ls=0.0,diis 4 -2235.2458055196 -1.72D-04 1.78D-04 1.71D-06 358.7 - 3.08D-04 6.53D-06 - d= 0,ls=0.0,diis 5 -2235.2458121882 -6.67D-06 2.75D-05 7.38D-08 359.9 - 5.60D-05 1.73D-07 - d= 0,ls=0.0,diis 6 -2235.2458123591 -1.71D-07 2.24D-06 1.01D-09 361.1 - 5.04D-07 4.69D-11 - - - Total DFT energy = -2235.245812359117 - One electron energy = -3112.601393944528 - Coulomb energy = 960.190566175464 - Exchange-Corr. energy = -82.834984590053 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000009031 - - Total iterative time = 7.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.030875D+01 - MO Center= -6.2D-15, -4.0D-15, 2.2D-15, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.833349 1 As px 7 0.534794 1 As py - - Vector 6 Occ=1.000000D+00 E=-8.147761D+00 - MO Center= 1.5D-16, 2.2D-17, 2.3D-12, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.165807 1 As s 2 -0.485357 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.999773D+00 - MO Center= -6.7D-16, 8.0D-16, -1.2D-12, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.085451 1 As pz 8 0.434437 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.999773D+00 - MO Center= 5.1D-16, 1.7D-16, 7.8D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.074210 1 As px 6 0.429938 1 As px - 10 -0.155809 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.999773D+00 - MO Center= -1.7D-16, -6.1D-16, 7.8D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.074210 1 As py 7 0.429938 1 As py - 9 0.155809 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.198606D+00 - MO Center= 7.3D-16, 5.5D-16, -9.8D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.856588 1 As dxx 21 -0.860004 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-2.198606D+00 - MO Center= -8.7D-16, -7.7D-16, -2.4D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.716601 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-2.198606D+00 - MO Center= -5.7D-16, 7.9D-16, -5.0D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.719304 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-2.198606D+00 - MO Center= 6.4D-16, -5.1D-16, -5.0D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.719304 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-2.198606D+00 - MO Center= 3.8D-17, -2.8D-16, -6.7D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.993067 1 As dzz 18 -0.499478 1 As dxx - 21 -0.493589 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-8.480430D-01 - MO Center= -1.0D-15, 5.6D-16, 7.1D-11, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.602991 1 As s 5 0.420595 1 As s - 3 -0.396517 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.957733D-01 - MO Center= -2.3D-16, 2.0D-16, -4.3D-11, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.847013 1 As pz 11 -0.328918 1 As pz - 17 -0.278441 1 As pz - - Vector 17 Occ=1.000000D+00 E=-3.957733D-01 - MO Center= 1.2D-15, 5.9D-16, 2.9D-11, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.793737 1 As px 9 -0.308230 1 As px - 13 -0.295657 1 As py 15 -0.260928 1 As px - - Vector 18 Occ=1.000000D+00 E=-3.957733D-01 - MO Center= -3.9D-15, -4.8D-15, 2.9D-11, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.793737 1 As py 10 -0.308230 1 As py - 12 0.295657 1 As px 16 -0.260928 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.832431D-01 - MO Center= -3.9D-11, 6.5D-11, 3.8D-07, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.207057 1 As s 4 -1.726200 1 As s - 24 -0.641939 1 As dxx 27 -0.641939 1 As dyy - 29 -0.641939 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.832543D-01 - MO Center= 4.3D-11, -9.7D-13, -3.9D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.288399 1 As px 12 1.111169 1 As px - 9 -0.301367 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.832543D-01 - MO Center= -1.4D-12, -6.3D-11, -3.9D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.288399 1 As py 13 1.111169 1 As py - 10 -0.301367 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.832543D-01 - MO Center= -2.9D-12, -1.1D-12, -3.8D-07, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.288724 1 As pz 14 1.111449 1 As pz - 11 -0.301443 1 As pz - - Vector 23 Occ=0.000000D+00 E= 5.013398D-01 - MO Center= -4.5D-16, -3.4D-15, -3.4D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.021413 1 As dzz 24 -0.510873 1 As dxx - 27 -0.510540 1 As dyy 23 -0.240988 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 5.013398D-01 - MO Center= 6.9D-15, 8.7D-15, -2.5D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.589056 1 As dxz 28 0.777662 1 As dyz - 20 -0.374914 1 As dxz 22 -0.183478 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 5.013398D-01 - MO Center= -1.7D-14, 2.4D-14, -2.5D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.589055 1 As dyz 26 -0.777661 1 As dxz - 22 -0.374914 1 As dyz 20 0.183478 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 5.013398D-01 - MO Center= 2.4D-14, -1.8D-14, -3.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.769139 1 As dxy 19 -0.417403 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 5.013398D-01 - MO Center= -8.5D-15, -8.0D-15, -6.8D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.884474 1 As dxx 27 -0.884666 1 As dyy - 18 -0.208679 1 As dxx 21 0.208724 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.396241D+00 - MO Center= -2.4D-17, 8.4D-18, 8.1D-12, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.355833 1 As s 24 -1.807387 1 As dxx - 27 -1.807387 1 As dyy 29 -1.807387 1 As dzz - 4 0.853360 1 As s 3 -0.585122 1 As s - 2 0.188665 1 As s 18 -0.164937 1 As dxx - 21 -0.164937 1 As dyy 23 -0.164937 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.029876D+01 - MO Center= 5.2D-17, 4.0D-16, -5.9D-14, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.992664 1 As pz - - Vector 6 Occ=1.000000D+00 E=-8.131403D+00 - MO Center= -1.1D-16, 1.1D-16, 1.2D-12, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.163851 1 As s 2 -0.485587 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.977206D+00 - MO Center= 1.6D-15, -1.3D-15, 5.6D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.862611 1 As px 10 -0.658800 1 As py - 6 0.345312 1 As px 7 -0.263724 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.977206D+00 - MO Center= -1.6D-16, 7.1D-17, 5.6D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.862613 1 As py 9 0.658801 1 As px - 7 0.345312 1 As py 6 0.263724 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.977206D+00 - MO Center= -1.4D-15, 1.1D-15, -3.6D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.085410 1 As pz 8 0.434500 1 As pz - - Vector 10 Occ=1.000000D+00 E=-2.185803D+00 - MO Center= 9.6D-16, 4.0D-17, -1.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.859913 1 As dxx 21 -0.864156 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-2.185803D+00 - MO Center= -3.5D-16, 8.6D-16, -1.1D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.724085 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-2.185803D+00 - MO Center= 4.6D-16, -1.2D-15, -7.3D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.564884 1 As dyz 20 -0.723770 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-2.185803D+00 - MO Center= -8.6D-16, -1.3D-16, -7.3D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.564884 1 As dxz 22 0.723772 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-2.185803D+00 - MO Center= -2.9D-16, 3.1D-16, -9.8D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.995432 1 As dzz 18 -0.501386 1 As dxx - 21 -0.494046 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-6.042986D-01 - MO Center= -5.2D-16, 1.8D-15, -1.2D-10, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.603960 1 As s 5 0.465420 1 As s - 3 -0.410365 1 As s - - Vector 16 Occ=0.000000D+00 E= 6.850887D-03 - MO Center= -9.0D-16, 9.4D-16, -4.4D-12, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.591498 1 As px 12 0.542274 1 As px - 9 -0.242815 1 As px - - Vector 17 Occ=0.000000D+00 E= 6.850887D-03 - MO Center= -1.8D-16, 5.7D-16, -4.4D-12, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -0.591498 1 As py 13 0.542274 1 As py - 10 -0.242815 1 As py - - Vector 18 Occ=0.000000D+00 E= 6.850887D-03 - MO Center= -4.7D-16, 9.1D-16, 8.1D-11, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.591642 1 As pz 14 0.542406 1 As pz - 11 -0.242874 1 As pz - - Vector 19 Occ=0.000000D+00 E= 3.224717D-01 - MO Center= -1.2D-14, 2.2D-14, -1.9D-09, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.266282 1 As s 4 -1.712231 1 As s - 24 -0.674859 1 As dxx 27 -0.674859 1 As dyy - 29 -0.674859 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.528223D-01 - MO Center= 1.9D-14, -3.8D-15, -1.2D-12, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.268013 1 As px 15 1.160117 1 As px - 9 -0.368598 1 As px 13 -0.225145 1 As py - 16 -0.205987 1 As py - - Vector 21 Occ=0.000000D+00 E= 3.528223D-01 - MO Center= -3.8D-15, -2.1D-14, -1.2D-12, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.268013 1 As py 16 1.160117 1 As py - 10 -0.368598 1 As py 12 0.225145 1 As px - 15 0.205987 1 As px - - Vector 22 Occ=0.000000D+00 E= 3.528223D-01 - MO Center= -1.7D-15, 1.7D-15, 1.9D-09, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.287846 1 As pz 17 1.178263 1 As pz - 11 -0.374363 1 As pz - - Vector 23 Occ=0.000000D+00 E= 6.147270D-01 - MO Center= 5.0D-16, 8.3D-16, 1.7D-19, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.767860 1 As dxy 19 -0.399725 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 6.147270D-01 - MO Center= 6.5D-16, -1.6D-15, 1.4D-19, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.883920 1 As dxx 27 -0.883941 1 As dyy - 18 -0.199860 1 As dxx 21 0.199865 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 6.147270D-01 - MO Center= 1.8D-14, -2.0D-14, 5.8D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.330133 1 As dyz 26 -1.167060 1 As dxz - 22 -0.300752 1 As dyz 20 0.263880 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 6.147270D-01 - MO Center= 2.8D-14, 2.4D-14, 5.8D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.329988 1 As dxz 28 1.167137 1 As dyz - 20 -0.300719 1 As dxz 22 -0.263898 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 6.147270D-01 - MO Center= -4.6D-14, -6.3D-15, 7.8D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.021582 1 As dzz 24 -0.510810 1 As dxx - 27 -0.510772 1 As dyy 23 -0.230987 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.428320D+00 - MO Center= 2.4D-17, -2.9D-17, 2.3D-11, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.293143 1 As s 24 -1.796618 1 As dxx - 27 -1.796618 1 As dyy 29 -1.796618 1 As dzz - 4 0.880143 1 As s 3 -0.573378 1 As s - 2 0.190383 1 As s 18 -0.167246 1 As dxx - 21 -0.167246 1 As dyy 23 -0.167246 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 9 7 8 10 - overlap 1.000 1.000 0.997 0.913 0.911 1.000 1.000 0.874 0.874 0.998 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 15 18 16 17 19 20 - overlap 0.998 0.920 0.920 1.000 1.000 0.968 0.900 0.900 1.000 0.957 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 27 26 25 23 24 28 29 - overlap 0.957 0.968 1.000 0.965 0.965 0.999 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7506 (Exact = 3.7500) - - - Task times cpu: 7.7s wall: 7.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 SOGGA11 Correlation (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 361.7 - Time prior to 1st pass: 361.7 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2237.2082715440 -2.24D+03 1.19D-02 4.88D-02 362.9 - 3.89D-03 3.60D-02 - d= 0,ls=0.0,diis 2 -2237.2275944894 -1.93D-02 3.28D-03 2.87D-03 364.1 - 1.89D-03 1.35D-03 - d= 0,ls=0.0,diis 3 -2237.2294299950 -1.84D-03 1.48D-03 1.85D-04 365.3 - 1.02D-03 1.42D-04 - d= 0,ls=0.0,diis 4 -2237.2296921812 -2.62D-04 3.27D-04 5.87D-06 366.5 - 3.44D-04 9.38D-06 - d= 0,ls=0.0,diis 5 -2237.2297052329 -1.31D-05 3.48D-05 1.74D-07 367.7 - 4.14D-05 1.02D-07 - d= 0,ls=0.0,diis 6 -2237.2297054047 -1.72D-07 3.29D-06 1.95D-09 369.0 - 4.74D-07 8.99D-11 - - - Total DFT energy = -2237.229705404733 - One electron energy = -3112.174780535045 - Coulomb energy = 959.776117259870 - Exchange-Corr. energy = -84.831042129559 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000009638 - - Total iterative time = 7.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.035761D+01 - MO Center= -4.9D-18, -2.7D-17, 2.0D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.734673 1 As px 7 -0.637187 1 As py - 8 0.201249 1 As pz - - Vector 6 Occ=1.000000D+00 E=-8.203945D+00 - MO Center= 1.3D-16, 2.4D-16, -5.4D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.173776 1 As s 2 -0.484905 1 As s - - Vector 7 Occ=1.000000D+00 E=-6.041409D+00 - MO Center= -2.2D-16, 4.8D-17, 1.4D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.080740 1 As py 7 0.431605 1 As py - - Vector 8 Occ=1.000000D+00 E=-6.041409D+00 - MO Center= 7.4D-17, -2.3D-16, 6.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.078418 1 As pz 8 0.430677 1 As pz - - Vector 9 Occ=1.000000D+00 E=-6.041409D+00 - MO Center= 5.9D-16, 9.1D-17, -2.5D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.081435 1 As px 6 0.431882 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.202098D+00 - MO Center= -6.1D-17, 3.8D-17, 4.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.563623 1 As dxz 22 -0.659895 1 As dyz - 19 0.277323 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-2.202098D+00 - MO Center= 1.5D-17, 1.7D-16, 3.6D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.256678 1 As dxy 22 1.145904 1 As dyz - 20 0.263568 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-2.202098D+00 - MO Center= 1.2D-16, -1.5D-16, 3.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.143680 1 As dxy 22 -1.099347 1 As dyz - 20 -0.668575 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-2.202098D+00 - MO Center= -2.3D-16, -4.8D-17, -3.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.959212 1 As dyy 18 -0.700628 1 As dxx - 23 -0.258584 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-2.202098D+00 - MO Center= -1.9D-16, 6.5D-17, 6.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.959718 1 As dzz 18 -0.702875 1 As dxx - 21 -0.256844 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-8.313901D-01 - MO Center= 5.0D-17, 2.8D-16, 1.7D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.570694 1 As s 5 0.385167 1 As s - 3 -0.354018 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.919120D-01 - MO Center= -2.8D-18, 4.2D-16, 8.7D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.783283 1 As pz 11 -0.301882 1 As pz - 17 -0.268426 1 As pz 12 -0.218142 1 As px - 13 -0.207341 1 As py - - Vector 17 Occ=1.000000D+00 E=-3.919120D-01 - MO Center= 5.6D-16, -5.4D-16, -8.6D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.730868 1 As py 12 0.304219 1 As px - 10 -0.281682 1 As py 14 0.278191 1 As pz - 16 -0.250464 1 As py - - Vector 18 Occ=1.000000D+00 E=-3.919120D-01 - MO Center= 1.8D-15, -2.9D-15, 9.2D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.750981 1 As px 13 -0.356299 1 As py - 9 -0.289433 1 As px 15 -0.257356 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.980405D-01 - MO Center= -1.1D-13, -7.0D-16, -5.7D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.284933 1 As px 12 1.115841 1 As px - 9 -0.300695 1 As px - - Vector 20 Occ=0.000000D+00 E= 2.980405D-01 - MO Center= -3.7D-16, -8.3D-14, 4.6D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.284753 1 As py 13 1.115685 1 As py - 10 -0.300653 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.980405D-01 - MO Center= 2.0D-15, -2.1D-15, -3.8D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.282986 1 As pz 14 1.114151 1 As pz - 11 -0.300240 1 As pz - - Vector 22 Occ=0.000000D+00 E= 3.013523D-01 - MO Center= 1.1D-13, 8.5D-14, 3.9D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.298277 1 As s 4 -1.707785 1 As s - 24 -0.694736 1 As dxx 27 -0.694736 1 As dyy - 29 -0.694736 1 As dzz 3 -0.150288 1 As s - - Vector 23 Occ=0.000000D+00 E= 4.866355D-01 - MO Center= -1.5D-15, 2.2D-15, 5.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.720487 1 As dxy 19 -0.398488 1 As dxy - 26 0.297548 1 As dxz 28 -0.218640 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 4.866355D-01 - MO Center= 2.6D-17, -4.1D-18, 2.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.750710 1 As dyz 22 -0.405488 1 As dyz - 25 0.193574 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 4.866355D-01 - MO Center= 4.0D-16, 1.7D-16, -1.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.741211 1 As dxz 20 -0.403288 1 As dxz - 25 -0.307184 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 4.866355D-01 - MO Center= -4.3D-17, -1.3D-16, -5.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -0.907104 1 As dzz 27 0.842653 1 As dyy - 23 0.210097 1 As dzz 25 -0.196453 1 As dxy - 21 -0.195170 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 4.866355D-01 - MO Center= -6.0D-16, 4.7D-16, -1.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.018824 1 As dxx 27 -0.567057 1 As dyy - 29 -0.451767 1 As dzz 18 -0.235973 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.418419D+00 - MO Center= -4.5D-17, 2.1D-17, -2.4D-19, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.271510 1 As s 24 -1.786892 1 As dxx - 27 -1.786892 1 As dyy 29 -1.786892 1 As dzz - 4 0.918074 1 As s 3 -0.586056 1 As s - 2 0.194259 1 As s 18 -0.164598 1 As dxx - 21 -0.164598 1 As dyy 23 -0.164598 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.034803D+01 - MO Center= -3.9D-17, -2.3D-17, -4.5D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.898346 1 As px 7 0.369089 1 As py - 8 0.207208 1 As pz - - Vector 6 Occ=1.000000D+00 E=-8.187907D+00 - MO Center= -1.3D-16, 1.8D-17, -1.8D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.171951 1 As s 2 -0.485129 1 As s - - Vector 7 Occ=1.000000D+00 E=-6.019702D+00 - MO Center= -2.0D-16, 6.8D-17, 3.2D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.916595 1 As pz 9 -0.479253 1 As px - 8 0.366112 1 As pz 10 -0.335029 1 As py - 6 -0.191426 1 As px - - Vector 8 Occ=1.000000D+00 E=-6.019702D+00 - MO Center= 4.8D-18, -1.2D-16, 5.0D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.034252 1 As py 7 0.413107 1 As py - 11 0.302891 1 As pz - - Vector 9 Occ=1.000000D+00 E=-6.019702D+00 - MO Center= 7.2D-17, -1.6D-16, 3.7D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.965265 1 As px 11 0.500185 1 As pz - 6 0.385552 1 As px 8 0.199787 1 As pz - - Vector 10 Occ=1.000000D+00 E=-2.189431D+00 - MO Center= -1.5D-17, 9.4D-17, 3.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.415162 1 As dyz 19 -0.871404 1 As dxy - 20 -0.445580 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-2.189431D+00 - MO Center= 8.9D-17, -3.7D-17, 4.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.349798 1 As dxz 19 -1.051989 1 As dxy - 22 -0.218682 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-2.189431D+00 - MO Center= 1.3D-16, 1.2D-16, 8.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.054132 1 As dxy 20 0.978699 1 As dxz - 22 0.946760 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-2.189431D+00 - MO Center= 4.8D-18, -6.3D-17, -2.7D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.940277 1 As dzz 21 -0.742325 1 As dyy - 18 -0.197952 1 As dxx 22 -0.170834 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-2.189431D+00 - MO Center= 8.2D-19, 6.1D-17, 5.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.976413 1 As dxx 21 -0.657867 1 As dyy - 23 -0.318546 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-5.898733D-01 - MO Center= -1.3D-15, -6.5D-16, -1.1D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.536314 1 As s 5 0.496736 1 As s - 3 -0.368328 1 As s - - Vector 16 Occ=0.000000D+00 E=-2.016098D-02 - MO Center= 7.1D-17, -6.6D-17, -1.2D-17, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.544256 1 As py 17 -0.392777 1 As pz - 13 -0.323956 1 As py 14 0.233791 1 As pz - 15 0.202713 1 As px 10 0.158226 1 As py - - Vector 17 Occ=0.000000D+00 E=-2.016098D-02 - MO Center= 9.6D-16, 5.8D-16, 1.7D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.632705 1 As px 12 -0.376603 1 As px - 17 0.301564 1 As pz 9 0.183939 1 As px - 14 -0.179499 1 As pz - - Vector 18 Occ=0.000000D+00 E=-2.016098D-02 - MO Center= -1.2D-15, 2.7D-16, 3.6D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.496354 1 As pz 16 0.441635 1 As py - 14 -0.295443 1 As pz 13 -0.262873 1 As py - 15 -0.223993 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.934147D-01 - MO Center= -1.1D-14, -8.1D-15, -8.0D-15, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.405942 1 As s 4 -1.684217 1 As s - 24 -0.761747 1 As dxx 27 -0.761747 1 As dyy - 29 -0.761747 1 As dzz 3 -0.156526 1 As s - - Vector 20 Occ=0.000000D+00 E= 3.212792D-01 - MO Center= 4.5D-15, 8.6D-15, -2.5D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.138676 1 As py 16 0.953370 1 As py - 12 0.625713 1 As px 15 0.523885 1 As px - 10 -0.334710 1 As py 14 -0.300652 1 As pz - 17 -0.251725 1 As pz 9 -0.183926 1 As px - - Vector 21 Occ=0.000000D+00 E= 3.212792D-01 - MO Center= 4.5D-15, -2.4D-15, -9.2D-17, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.167578 1 As px 15 0.977569 1 As px - 13 -0.644319 1 As py 16 -0.539464 1 As py - 9 -0.343205 1 As px 10 0.189395 1 As py - - Vector 22 Occ=0.000000D+00 E= 3.212792D-01 - MO Center= 1.1D-15, 1.9D-15, 1.0D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.299228 1 As pz 17 1.087794 1 As pz - 11 -0.381904 1 As pz 13 0.258382 1 As py - 16 0.216334 1 As py 12 0.154068 1 As px - - Vector 23 Occ=0.000000D+00 E= 5.947659D-01 - MO Center= 2.1D-16, -5.4D-16, -3.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.497163 1 As dyz 25 -0.940516 1 As dxy - 22 -0.332391 1 As dyz 19 0.208807 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 5.947659D-01 - MO Center= 1.3D-15, -3.9D-16, 2.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.446272 1 As dxy 28 0.897665 1 As dyz - 26 0.479571 1 As dxz 19 -0.321092 1 As dxy - 22 -0.199294 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 5.947659D-01 - MO Center= 2.1D-16, -2.8D-16, 1.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.702640 1 As dxz 25 -0.383683 1 As dxy - 20 -0.378009 1 As dxz 28 -0.289998 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 5.947659D-01 - MO Center= 6.1D-16, 6.4D-16, 2.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.964071 1 As dyy 24 -0.771484 1 As dxx - 21 -0.214037 1 As dyy 29 -0.192587 1 As dzz - 18 0.171280 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 5.947659D-01 - MO Center= 3.3D-16, -1.5D-16, 3.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.003013 1 As dzz 24 -0.668924 1 As dxx - 27 -0.334089 1 As dyy 23 -0.222683 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.440292D+00 - MO Center= -5.0D-17, -1.3D-16, -6.6D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.147742 1 As s 24 -1.763065 1 As dxx - 27 -1.763065 1 As dyy 29 -1.763065 1 As dzz - 4 0.979624 1 As s 3 -0.564520 1 As s - 2 0.199198 1 As s 18 -0.169973 1 As dxx - 21 -0.169973 1 As dyy 23 -0.169973 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 8 7 9 11 - overlap 1.000 1.000 0.882 0.780 0.772 1.000 0.979 0.903 0.923 0.661 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 10 14 13 15 16 18 17 21 20 - overlap 0.898 0.760 0.831 0.827 1.000 0.744 0.629 0.827 0.822 0.815 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 24 23 25 27 26 28 29 - overlap 0.920 0.999 0.779 0.777 0.988 0.788 0.795 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7512 (Exact = 3.7500) - - - Task times cpu: 7.8s wall: 7.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X Correlation (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 369.6 - Time prior to 1st pass: 369.6 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2237.0139309193 -2.24D+03 1.31D-02 4.62D-02 370.8 - 3.08D-03 2.85D-02 - d= 0,ls=0.0,diis 2 -2237.0350584388 -2.11D-02 3.21D-03 2.58D-03 372.0 - 1.70D-03 8.99D-04 - d= 0,ls=0.0,diis 3 -2237.0366593761 -1.60D-03 1.54D-03 1.97D-04 373.2 - 1.05D-03 1.05D-04 - d= 0,ls=0.0,diis 4 -2237.0369080581 -2.49D-04 3.33D-04 5.27D-06 374.4 - 3.97D-04 1.18D-05 - d= 0,ls=0.0,diis 5 -2237.0369218240 -1.38D-05 3.24D-05 1.88D-07 375.6 - 5.62D-05 2.23D-07 - d= 0,ls=0.0,diis 6 -2237.0369220647 -2.41D-07 3.09D-06 1.70D-09 376.8 - 1.85D-06 6.28D-10 - - - Total DFT energy = -2237.036922064734 - One electron energy = -3112.780734937591 - Coulomb energy = 960.381075346179 - Exchange-Corr. energy = -84.637262473322 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000008535 - - Total iterative time = 7.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.031193D+01 - MO Center= 4.3D-17, 4.1D-17, -1.4D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.841003 1 As px 7 0.520748 1 As py - - Vector 6 Occ=1.000000D+00 E=-8.161275D+00 - MO Center= 1.8D-16, 1.0D-16, -2.3D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.168839 1 As s 2 -0.484809 1 As s - - Vector 7 Occ=1.000000D+00 E=-6.004856D+00 - MO Center= -8.6D-17, 1.7D-16, 2.5D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.848378 1 As pz 9 -0.533424 1 As px - 10 0.417242 1 As py 8 0.339459 1 As pz - 6 -0.213438 1 As px 7 0.166950 1 As py - - Vector 8 Occ=1.000000D+00 E=-6.004856D+00 - MO Center= -2.8D-16, 1.7D-16, 2.7D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.953518 1 As py 11 -0.513881 1 As pz - 7 0.381529 1 As py 8 -0.205618 1 As pz - - Vector 9 Occ=1.000000D+00 E=-6.004856D+00 - MO Center= -2.5D-16, 1.4D-16, -2.2D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.942725 1 As px 11 0.441088 1 As pz - 6 0.377210 1 As px 10 0.308365 1 As py - 8 0.176491 1 As pz - - Vector 10 Occ=1.000000D+00 E=-2.198500D+00 - MO Center= -2.2D-17, -4.0D-18, 2.2D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.668664 1 As dxz 22 0.323828 1 As dyz - 19 0.262503 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-2.198500D+00 - MO Center= 2.2D-17, 8.7D-18, -7.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.893355 1 As dxx 19 -0.687119 1 As dxy - 23 -0.505632 1 As dzz 21 -0.387722 1 As dyy - 22 0.270710 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-2.198500D+00 - MO Center= 5.2D-17, -1.1D-16, 7.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.434782 1 As dxy 22 0.593898 1 As dyz - 23 -0.355337 1 As dzz 20 -0.331809 1 As dxz - 18 0.298649 1 As dxx - - Vector 13 Occ=1.000000D+00 E=-2.198500D+00 - MO Center= -2.6D-17, -1.3D-16, 1.7D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.258784 1 As dyz 23 0.617475 1 As dzz - 21 -0.499576 1 As dyy 20 -0.229019 1 As dxz - 19 -0.179607 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-2.198500D+00 - MO Center= 1.2D-16, -2.0D-16, -2.0D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.918341 1 As dyz 21 0.763623 1 As dyy - 19 -0.571710 1 As dxy 23 -0.472100 1 As dzz - 18 -0.291523 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-8.456090D-01 - MO Center= -9.9D-16, 3.0D-16, -4.7D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.608869 1 As s 5 0.414988 1 As s - 3 -0.400837 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.906022D-01 - MO Center= 7.4D-16, 6.4D-17, -2.8D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.751741 1 As px 14 0.303046 1 As pz - 9 -0.291093 1 As px 13 0.268021 1 As py - 15 -0.238352 1 As px - - Vector 17 Occ=1.000000D+00 E=-3.906022D-01 - MO Center= 4.7D-16, 1.1D-16, 1.4D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.711493 1 As pz 12 -0.384355 1 As px - 11 -0.275508 1 As pz 13 0.273561 1 As py - 17 -0.225591 1 As pz - - Vector 18 Occ=1.000000D+00 E=-3.906022D-01 - MO Center= -8.9D-16, -5.6D-17, -9.6D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.762965 1 As py 14 -0.361563 1 As pz - 10 -0.295439 1 As py 16 -0.241911 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.889444D-01 - MO Center= -3.0D-14, -7.1D-16, -3.4D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.282085 1 As px 12 1.099219 1 As px - 9 -0.297424 1 As px - - Vector 20 Occ=0.000000D+00 E= 2.889444D-01 - MO Center= 2.3D-15, -2.9D-17, -2.3D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.282508 1 As pz 14 1.099581 1 As pz - 11 -0.297522 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.889444D-01 - MO Center= -3.5D-16, 1.2D-14, 1.2D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.289940 1 As py 13 1.105954 1 As py - 10 -0.299246 1 As py - - Vector 22 Occ=0.000000D+00 E= 3.000091D-01 - MO Center= 2.8D-14, -1.2D-14, 2.6D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.159554 1 As s 4 -1.738005 1 As s - 24 -0.615284 1 As dxx 27 -0.615284 1 As dyy - 29 -0.615284 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 5.065378D-01 - MO Center= 4.9D-16, 3.5D-16, -2.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.668328 1 As dxy 28 -0.479920 1 As dyz - 19 -0.393425 1 As dxy 26 -0.290649 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 5.065378D-01 - MO Center= 2.4D-16, 3.8D-16, 2.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.365542 1 As dxz 28 0.977152 1 As dyz - 25 0.504593 1 As dxy 20 -0.322022 1 As dxz - 22 -0.230432 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 5.065378D-01 - MO Center= 2.3D-16, -6.4D-16, -7.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.937115 1 As dyz 26 -0.807636 1 As dxz - 24 -0.727454 1 As dxx 29 0.418084 1 As dzz - 27 0.309369 1 As dyy 22 -0.220990 1 As dyz - 20 0.190457 1 As dxz 18 0.171548 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 5.065378D-01 - MO Center= 2.7D-17, 9.6D-16, 2.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.938482 1 As dyy 29 -0.805225 1 As dzz - 21 -0.221313 1 As dyy 23 0.189888 1 As dzz - 26 0.182210 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 5.065378D-01 - MO Center= 6.1D-17, -7.3D-16, 1.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.031568 1 As dyz 26 -0.703719 1 As dxz - 24 0.692652 1 As dxx 29 -0.446065 1 As dzz - 25 0.302380 1 As dxy 27 -0.246587 1 As dyy - 22 -0.243264 1 As dyz 20 0.165951 1 As dxz - 18 -0.163341 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.400265D+00 - MO Center= 4.6D-17, 1.1D-17, 3.7D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.399923 1 As s 24 -1.816184 1 As dxx - 27 -1.816184 1 As dyy 29 -1.816184 1 As dzz - 4 0.827287 1 As s 3 -0.586669 1 As s - 2 0.185972 1 As s 18 -0.164891 1 As dxx - 21 -0.164891 1 As dyy 23 -0.164891 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.030182D+01 - MO Center= -2.6D-17, 5.4D-17, -4.5D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.757344 1 As pz 7 -0.640870 1 As py - - Vector 6 Occ=1.000000D+00 E=-8.144522D+00 - MO Center= 5.2D-17, -3.3D-17, -2.6D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.166717 1 As s 2 -0.485040 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.982066D+00 - MO Center= 8.2D-17, 1.0D-16, 6.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.822846 1 As pz 10 0.680629 1 As py - 8 0.329303 1 As pz 7 0.272388 1 As py - 9 0.194882 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.982066D+00 - MO Center= 1.1D-16, -1.6D-16, 8.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.874143 1 As px 11 -0.520319 1 As pz - 10 0.378751 1 As py 6 0.349832 1 As px - 8 -0.208232 1 As pz 7 0.151576 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.982066D+00 - MO Center= -3.6D-17, -1.2D-16, 1.5D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.756044 1 As py 9 -0.613356 1 As px - 11 -0.480106 1 As pz 7 0.302569 1 As py - 6 -0.245465 1 As px 8 -0.192139 1 As pz - - Vector 10 Occ=1.000000D+00 E=-2.185620D+00 - MO Center= 2.5D-17, 3.3D-18, -2.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.249402 1 As dxy 22 -1.160565 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-2.185620D+00 - MO Center= -1.9D-17, -1.5D-17, 3.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.077479 1 As dyz 19 1.067187 1 As dxy - 23 0.429464 1 As dzz 21 -0.386721 1 As dyy - - Vector 12 Occ=1.000000D+00 E=-2.185620D+00 - MO Center= -5.7D-17, -1.2D-16, -1.3D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.872864 1 As dzz 22 -0.600198 1 As dyz - 21 -0.528938 1 As dyy 19 -0.513364 1 As dxy - 18 -0.343927 1 As dxx 20 -0.170799 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-2.185620D+00 - MO Center= 7.2D-17, -1.2D-17, 1.6D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.639386 1 As dxz 21 -0.278069 1 As dyy - 18 0.240434 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-2.185620D+00 - MO Center= 1.3D-16, -9.4D-17, -1.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.893717 1 As dxx 21 -0.685866 1 As dyy - 20 -0.496163 1 As dxz 22 -0.316323 1 As dyz - 23 -0.207850 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-6.028747D-01 - MO Center= 1.2D-15, -6.9D-16, 6.1D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.582613 1 As s 5 0.514004 1 As s - 3 -0.416581 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.294601D-02 - MO Center= -2.3D-15, -1.3D-15, -2.2D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.540078 1 As pz 15 0.430049 1 As px - 14 -0.330536 1 As pz 12 -0.263197 1 As px - 11 0.161997 1 As pz - - Vector 17 Occ=0.000000D+00 E=-1.294601D-02 - MO Center= 1.6D-16, 5.3D-16, -1.3D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.514707 1 As py 17 -0.332962 1 As pz - 15 0.326629 1 As px 13 -0.315009 1 As py - 14 0.203778 1 As pz 12 -0.199903 1 As px - 10 0.154387 1 As py - - Vector 18 Occ=0.000000D+00 E=-1.294601D-02 - MO Center= -9.8D-16, 1.0D-15, 3.2D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -0.460112 1 As py 15 0.436857 1 As px - 13 0.281596 1 As py 17 -0.282712 1 As pz - 12 -0.267364 1 As px 14 0.173024 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.993960D-01 - MO Center= -8.3D-15, 5.5D-15, -1.5D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.289895 1 As s 4 -1.709382 1 As s - 24 -0.691708 1 As dxx 27 -0.691708 1 As dyy - 29 -0.691708 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.130944D-01 - MO Center= 8.0D-15, -6.0D-16, -5.0D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.319322 1 As px 15 1.110675 1 As px - 9 -0.390875 1 As px - - Vector 21 Occ=0.000000D+00 E= 3.130944D-01 - MO Center= 1.7D-15, 8.7D-16, 1.6D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.324041 1 As pz 17 1.114648 1 As pz - 11 -0.392273 1 As pz - - Vector 22 Occ=0.000000D+00 E= 3.130944D-01 - MO Center= -1.7D-16, -5.9D-15, 5.2D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.323330 1 As py 16 1.114049 1 As py - 10 -0.392062 1 As py - - Vector 23 Occ=0.000000D+00 E= 6.130765D-01 - MO Center= -3.1D-17, 3.7D-16, 2.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.705319 1 As dyz 25 -0.454872 1 As dxy - 22 -0.385408 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 6.130765D-01 - MO Center= 4.0D-16, 9.0D-16, 1.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.657348 1 As dxy 28 0.457855 1 As dyz - 26 0.381196 1 As dxz 19 -0.374567 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 6.130765D-01 - MO Center= -1.3D-16, -2.6D-16, 8.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.722838 1 As dxz 20 -0.389367 1 As dxz - 25 -0.379398 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 6.130765D-01 - MO Center= 2.8D-17, 2.1D-16, 1.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.938458 1 As dyy 24 -0.814033 1 As dxx - 21 -0.212095 1 As dyy 18 0.183974 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 6.130765D-01 - MO Center= 3.3D-16, -1.2D-16, 5.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.006264 1 As dzz 24 -0.614862 1 As dxx - 27 -0.391402 1 As dyy 23 -0.227419 1 As dzz - 25 0.152323 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.407463D+00 - MO Center= 1.6D-16, -4.9D-17, 4.9D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.266288 1 As s 24 -1.792789 1 As dxx - 27 -1.792789 1 As dyy 29 -1.792789 1 As dzz - 4 0.898384 1 As s 3 -0.558561 1 As s - 2 0.192137 1 As s 18 -0.173548 1 As dxx - 21 -0.173548 1 As dyy 23 -0.173548 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 9 7 13 - overlap 1.000 1.000 0.646 0.745 0.845 1.000 0.745 0.858 0.642 0.907 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 14 12 11 12 15 16 18 17 20 21 - overlap 0.737 0.648 0.708 0.565 1.000 0.804 0.785 0.748 0.914 0.919 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 24 25 27 27 23 28 29 - overlap 0.932 0.999 0.776 0.697 0.534 0.702 0.574 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7510 (Exact = 3.7500) - - - Task times cpu: 7.8s wall: 7.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PKZB Correlation (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 377.4 - Time prior to 1st pass: 377.4 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.2388595898 -2.24D+03 1.27D-02 2.27D-02 378.7 - 3.22D-03 5.17D-03 - d= 0,ls=0.0,diis 2 -2235.2583966232 -1.95D-02 2.84D-03 2.21D-03 380.0 - 1.19D-03 6.74D-04 - d= 0,ls=0.0,diis 3 -2235.2596305017 -1.23D-03 1.32D-03 1.41D-04 381.2 - 7.83D-04 6.32D-05 - d= 0,ls=0.0,diis 4 -2235.2597990532 -1.69D-04 1.72D-04 1.61D-06 382.5 - 3.05D-04 6.46D-06 - d= 0,ls=0.0,diis 5 -2235.2598055164 -6.46D-06 2.56D-05 6.85D-08 383.8 - 5.42D-05 1.63D-07 - d= 0,ls=0.0,diis 6 -2235.2598056745 -1.58D-07 2.18D-06 9.59D-10 385.1 - 5.33D-07 4.29D-11 - - - Total DFT energy = -2235.259805674492 - One electron energy = -3112.590873640832 - Coulomb energy = 960.179368700865 - Exchange-Corr. energy = -82.848300734525 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000009024 - - Total iterative time = 7.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.030934D+01 - MO Center= -1.1D-14, 1.9D-15, 9.5D-16, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.970841 1 As px 7 -0.167452 1 As py - - Vector 6 Occ=1.000000D+00 E=-8.148660D+00 - MO Center= 2.4D-16, -1.2D-18, 1.8D-12, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.166080 1 As s 2 -0.485323 1 As s - - Vector 7 Occ=1.000000D+00 E=-6.000332D+00 - MO Center= -2.9D-14, 1.8D-14, -9.2D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.085192 1 As pz 8 0.434328 1 As pz - - Vector 8 Occ=1.000000D+00 E=-6.000332D+00 - MO Center= 3.1D-14, -4.8D-15, 6.1D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.071658 1 As px 6 0.428912 1 As px - 10 -0.171111 1 As py - - Vector 9 Occ=1.000000D+00 E=-6.000332D+00 - MO Center= -2.3D-15, -1.3D-14, 6.2D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.071816 1 As py 7 0.428975 1 As py - 9 0.171334 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.198547D+00 - MO Center= 6.5D-15, 6.1D-15, -3.6D-15, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.895393 1 As dxx 21 -0.818461 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-2.198547D+00 - MO Center= -4.3D-14, -2.6D-14, -6.1D-15, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.706986 1 As dxy 22 0.174312 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-2.198547D+00 - MO Center= 4.6D-14, 6.1D-16, -4.1D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.691391 1 As dyz 20 0.248630 1 As dxz - 19 -0.188209 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-2.198547D+00 - MO Center= 4.7D-15, 1.8D-14, -4.2D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.695739 1 As dxz 22 -0.258478 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-2.198547D+00 - MO Center= -1.4D-14, 1.2D-15, -5.6D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.988644 1 As dzz 21 -0.561597 1 As dyy - 18 -0.427047 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-8.463432D-01 - MO Center= -5.9D-16, 3.1D-16, 5.5D-11, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.604656 1 As s 5 0.418973 1 As s - 3 -0.396123 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.941929D-01 - MO Center= 1.8D-14, -6.4D-15, -2.6D-11, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.847107 1 As pz 11 -0.328912 1 As pz - 17 -0.278333 1 As pz - - Vector 17 Occ=1.000000D+00 E=-3.941929D-01 - MO Center= -1.7D-14, 3.1D-15, 2.5D-11, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.835391 1 As px 9 -0.324363 1 As px - 15 -0.274484 1 As px - - Vector 18 Occ=1.000000D+00 E=-3.941929D-01 - MO Center= 6.4D-17, 2.6D-15, 2.5D-11, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.835391 1 As py 10 -0.324364 1 As py - 16 -0.274484 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.831071D-01 - MO Center= 5.0D-13, 1.1D-12, 3.6D-07, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.207942 1 As s 4 -1.725894 1 As s - 24 -0.642167 1 As dxx 27 -0.642167 1 As dyy - 29 -0.642167 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.831415D-01 - MO Center= 3.6D-12, 1.6D-11, -3.2D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.257540 1 As py 13 1.084466 1 As py - 10 -0.294102 1 As py 15 0.281891 1 As px - 12 0.243095 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.831415D-01 - MO Center= 7.2D-12, -1.6D-12, -3.2D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.257540 1 As px 12 1.084466 1 As px - 9 -0.294102 1 As px 16 -0.281891 1 As py - 13 -0.243095 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.831415D-01 - MO Center= -1.1D-11, -1.5D-11, -3.6D-07, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.288747 1 As pz 14 1.111378 1 As pz - 11 -0.301400 1 As pz - - Vector 23 Occ=0.000000D+00 E= 5.014465D-01 - MO Center= 4.5D-14, -4.0D-14, -2.7D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.975470 1 As dzz 27 -0.749976 1 As dyy - 23 -0.230037 1 As dzz 24 -0.225494 1 As dxx - 21 0.176861 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 5.014465D-01 - MO Center= 2.5D-13, 1.2D-11, -1.2D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.214866 1 As dyz 24 0.724160 1 As dxx - 27 -0.499567 1 As dyy 22 -0.286492 1 As dyz - 29 -0.224593 1 As dzz 18 -0.170773 1 As dxx - - Vector 25 Occ=0.000000D+00 E= 5.014465D-01 - MO Center= 2.0D-12, -1.2D-11, -1.3D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.277865 1 As dyz 24 -0.671845 1 As dxx - 27 0.471907 1 As dyy 22 -0.301349 1 As dyz - 26 0.261321 1 As dxz 29 0.199938 1 As dzz - 18 0.158436 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 5.014465D-01 - MO Center= -2.3D-12, -3.2D-13, -2.2D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.748458 1 As dxz 20 -0.412325 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 5.014465D-01 - MO Center= 5.9D-15, 5.0D-15, -9.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.768790 1 As dxy 19 -0.417120 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.395365D+00 - MO Center= 3.7D-17, -4.7D-17, 1.3D-12, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.355180 1 As s 24 -1.807379 1 As dxx - 27 -1.807379 1 As dyy 29 -1.807379 1 As dzz - 4 0.853911 1 As s 3 -0.584243 1 As s - 2 0.188741 1 As s 18 -0.165342 1 As dxx - 21 -0.165342 1 As dyy 23 -0.165342 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.029927D+01 - MO Center= 6.7D-17, 6.6D-16, 1.9D-15, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.990338 1 As py - - Vector 6 Occ=1.000000D+00 E=-8.132347D+00 - MO Center= -4.0D-17, 2.4D-17, 8.7D-13, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.164033 1 As s 2 -0.485541 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.977913D+00 - MO Center= 3.4D-14, -3.5D-14, -2.1D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.082159 1 As pz 8 0.433197 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.977913D+00 - MO Center= -4.1D-15, -3.1D-15, 4.2D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.851964 1 As px 10 0.672395 1 As py - 6 0.341048 1 As px 7 0.269165 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.977913D+00 - MO Center= -3.0D-14, 3.8D-14, 4.2D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.849907 1 As py 9 -0.669926 1 As px - 7 0.340225 1 As py 6 -0.268177 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.186089D+00 - MO Center= 5.5D-15, -5.6D-16, -5.2D-15, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.899572 1 As dxx 21 -0.818646 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-2.186089D+00 - MO Center= 9.3D-14, 1.0D-14, -1.6D-14, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.700510 1 As dxy 22 -0.281340 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-2.186089D+00 - MO Center= -9.3D-14, 3.5D-16, -5.6D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.700829 1 As dyz 19 0.281057 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-2.186089D+00 - MO Center= 4.6D-15, -1.2D-14, -5.8D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.722896 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-2.186089D+00 - MO Center= -1.0D-14, 1.9D-15, -7.7D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.991659 1 As dzz 21 -0.566144 1 As dyy - 18 -0.425515 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-6.079262D-01 - MO Center= 4.1D-16, 5.3D-16, -1.1D-10, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.601521 1 As s 5 0.468568 1 As s - 3 -0.411052 1 As s - - Vector 16 Occ=0.000000D+00 E= 4.509196D-03 - MO Center= 6.6D-17, -3.1D-15, -6.3D-12, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.583049 1 As px 12 0.540561 1 As px - 9 -0.241613 1 As px - - Vector 17 Occ=0.000000D+00 E= 4.509196D-03 - MO Center= -6.4D-15, 8.7D-16, -6.3D-12, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -0.583049 1 As py 13 0.540561 1 As py - 10 -0.241613 1 As py - - Vector 18 Occ=0.000000D+00 E= 4.509196D-03 - MO Center= -5.1D-17, 1.6D-16, 2.7D-11, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.588609 1 As pz 14 0.545717 1 As pz - 11 -0.243918 1 As pz - - Vector 19 Occ=0.000000D+00 E= 3.234931D-01 - MO Center= 2.7D-15, 4.4D-15, -2.8D-09, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.266866 1 As s 4 -1.711866 1 As s - 24 -0.675623 1 As dxx 27 -0.675623 1 As dyy - 29 -0.675623 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.530544D-01 - MO Center= -2.6D-15, -1.1D-14, -1.5D-12, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.283634 1 As py 16 1.177200 1 As py - 10 -0.372982 1 As py - - Vector 21 Occ=0.000000D+00 E= 3.530544D-01 - MO Center= -2.1D-15, -7.1D-16, -1.5D-12, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.283634 1 As px 15 1.177200 1 As px - 9 -0.372982 1 As px - - Vector 22 Occ=0.000000D+00 E= 3.530544D-01 - MO Center= -9.2D-16, 6.4D-15, 2.8D-09, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.286448 1 As pz 17 1.179781 1 As pz - 11 -0.373800 1 As pz - - Vector 23 Occ=0.000000D+00 E= 6.163573D-01 - MO Center= 3.9D-14, 3.9D-14, 3.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.763443 1 As dxy 19 -0.399210 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 6.163573D-01 - MO Center= 2.2D-14, -3.1D-14, 7.8D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.895188 1 As dxx 27 -0.867646 1 As dyy - 18 -0.202653 1 As dxx 21 0.196418 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 6.163573D-01 - MO Center= -3.5D-14, 8.5D-14, 7.9D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.765336 1 As dyz 22 -0.399638 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 6.163573D-01 - MO Center= -1.9D-12, -1.7D-13, 8.4D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.591685 1 As dxz 29 -0.440956 1 As dzz - 20 -0.360327 1 As dxz 27 0.232502 1 As dyy - 24 0.208454 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 6.163573D-01 - MO Center= 1.9D-12, 7.7D-14, 1.0D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.921100 1 As dzz 26 0.763871 1 As dxz - 27 -0.480974 1 As dyy 24 -0.440126 1 As dxx - 23 -0.208519 1 As dzz 20 -0.172926 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.432753D+00 - MO Center= -2.8D-17, -6.2D-17, 3.6D-11, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.292364 1 As s 24 -1.796299 1 As dxx - 27 -1.796299 1 As dyy 29 -1.796299 1 As dzz - 4 0.880169 1 As s 3 -0.574510 1 As s - 2 0.190310 1 As s 18 -0.166645 1 As dxx - 21 -0.166645 1 As dyy 23 -0.166645 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 9 8 10 - overlap 1.000 1.000 0.993 0.987 0.982 1.000 0.995 0.731 0.736 1.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 18 16 17 19 20 - overlap 0.961 0.951 0.984 1.000 1.000 0.969 0.968 0.968 1.000 0.929 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 27 24 25 26 23 28 29 - overlap 0.929 0.969 0.867 0.699 0.715 0.897 0.998 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7506 (Exact = 3.7500) - - - Task times cpu: 8.3s wall: 8.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 TPSS Correlation (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 385.7 - Time prior to 1st pass: 385.7 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.2270010613 -2.24D+03 1.31D-02 2.40D-02 387.0 - 2.56D-03 5.29D-03 - d= 0,ls=0.0,diis 2 -2235.2474808239 -2.05D-02 2.96D-03 2.32D-03 388.3 - 1.52D-03 8.48D-04 - d= 0,ls=0.0,diis 3 -2235.2488999141 -1.42D-03 1.42D-03 1.53D-04 389.6 - 8.47D-04 7.82D-05 - d= 0,ls=0.0,diis 4 -2235.2490876814 -1.88D-04 1.42D-04 1.29D-06 390.9 - 2.14D-04 4.34D-06 - d= 0,ls=0.0,diis 5 -2235.2490916178 -3.94D-06 1.69D-05 4.23D-08 392.2 - 3.16D-05 7.87D-08 - d= 0,ls=0.0,diis 6 -2235.2490916876 -6.98D-08 1.73D-06 6.21D-10 393.5 - 6.39D-07 2.70D-11 - - - Total DFT energy = -2235.249091687595 - One electron energy = -3112.601406332636 - Coulomb energy = 960.191654923331 - Exchange-Corr. energy = -82.839340278291 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000008741 - - Total iterative time = 7.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.030835D+01 - MO Center= 6.9D-16, -2.4D-14, -7.3D-14, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.946427 1 As pz 7 0.299499 1 As py - - Vector 6 Occ=1.000000D+00 E=-8.147751D+00 - MO Center= -3.7D-17, 1.3D-17, 1.6D-12, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.165879 1 As s 2 -0.485338 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.999876D+00 - MO Center= -3.1D-15, 7.9D-15, -8.1D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.085423 1 As pz 8 0.434422 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.999876D+00 - MO Center= 5.6D-15, -1.8D-15, 5.5D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.020084 1 As px 6 0.408271 1 As px - 10 -0.370942 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.999876D+00 - MO Center= -2.4D-15, -5.7D-15, 5.5D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.020074 1 As py 7 0.408267 1 As py - 9 0.370961 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.198623D+00 - MO Center= 7.3D-15, -6.8D-15, -2.8D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.660927 1 As dxy 18 -0.224767 1 As dxx - 21 0.219703 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-2.198623D+00 - MO Center= -2.2D-16, 1.0D-15, -3.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.842894 1 As dxx 21 -0.818053 1 As dyy - 19 0.444793 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-2.198623D+00 - MO Center= -4.6D-15, -2.4D-15, -3.7D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.719731 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-2.198623D+00 - MO Center= -2.6D-15, 8.3D-15, -3.7D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.719448 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-2.198623D+00 - MO Center= 3.4D-16, -2.8D-16, -5.0D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.992729 1 As dzz 21 -0.518265 1 As dyy - 18 -0.474464 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-8.494175D-01 - MO Center= -1.5D-16, -2.0D-16, 5.8D-11, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.606174 1 As s 5 0.415957 1 As s - 3 -0.395421 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.961658D-01 - MO Center= 1.2D-14, 2.3D-15, -2.6D-11, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.850886 1 As pz 11 -0.329983 1 As pz - 17 -0.273944 1 As pz - - Vector 17 Occ=1.000000D+00 E=-3.961658D-01 - MO Center= -3.7D-16, 3.7D-15, 2.8D-11, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.813476 1 As py 10 -0.315475 1 As py - 16 -0.261900 1 As py 12 -0.249526 1 As px - - Vector 18 Occ=1.000000D+00 E=-3.961658D-01 - MO Center= -1.2D-14, -2.8D-15, 2.8D-11, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.813476 1 As px 9 -0.315475 1 As px - 15 -0.261900 1 As px 13 0.249526 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.843519D-01 - MO Center= -3.0D-13, 7.4D-14, -3.5D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.252623 1 As px 12 1.076630 1 As px - 16 -0.306969 1 As py 9 -0.291671 1 As px - 13 -0.263840 1 As py - - Vector 20 Occ=0.000000D+00 E= 2.843519D-01 - MO Center= -7.8D-14, -3.2D-13, -3.5D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.252623 1 As py 13 1.076630 1 As py - 15 0.306969 1 As px 10 -0.291671 1 As py - 12 0.263840 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.843519D-01 - MO Center= 3.6D-13, 1.8D-13, 4.6D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.289687 1 As pz 14 1.108487 1 As pz - 11 -0.300301 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.863543D-01 - MO Center= 2.4D-14, 6.7D-14, -4.6D-09, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.208329 1 As s 4 -1.724693 1 As s - 24 -0.642269 1 As dxx 27 -0.642269 1 As dyy - 29 -0.642269 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 5.024404D-01 - MO Center= 9.6D-15, -1.6D-14, -3.3D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.021232 1 As dzz 27 -0.527055 1 As dyy - 24 -0.494177 1 As dxx 23 -0.241023 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 5.024404D-01 - MO Center= -9.9D-14, 8.7D-15, -2.4D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.764250 1 As dxz 20 -0.416384 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 5.024404D-01 - MO Center= -3.1D-14, 4.9D-15, -2.4D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.764260 1 As dyz 22 -0.416387 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 5.024404D-01 - MO Center= 8.3D-14, 1.7D-14, -1.1D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.888412 1 As dxx 27 -0.869720 1 As dyy - 18 -0.209676 1 As dxx 21 0.205264 1 As dyy - 25 0.194229 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 5.024404D-01 - MO Center= 3.8D-14, -1.8D-14, -5.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.758437 1 As dxy 19 -0.415012 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.398110D+00 - MO Center= -3.6D-17, -3.2D-17, 1.6D-12, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.355092 1 As s 24 -1.807032 1 As dxx - 27 -1.807032 1 As dyy 29 -1.807032 1 As dzz - 4 0.852827 1 As s 3 -0.586784 1 As s - 2 0.188479 1 As s 18 -0.163999 1 As dxx - 21 -0.163999 1 As dyy 23 -0.163999 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.029827D+01 - MO Center= -5.9D-15, 1.4D-15, 6.9D-16, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.954606 1 As px 7 -0.231975 1 As py - - Vector 6 Occ=1.000000D+00 E=-8.130643D+00 - MO Center= -1.1D-16, -5.7D-17, 5.4D-13, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.163966 1 As s 2 -0.485572 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.976701D+00 - MO Center= 2.4D-16, -3.1D-15, 3.2D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.080484 1 As py 7 0.432521 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.976701D+00 - MO Center= 8.6D-15, 8.1D-16, 3.2D-13, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.080192 1 As px 6 0.432405 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.976701D+00 - MO Center= -8.8D-15, 2.2D-15, -3.6D-14, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.085096 1 As pz 8 0.434368 1 As pz - - Vector 10 Occ=1.000000D+00 E=-2.185174D+00 - MO Center= 8.1D-15, -7.9D-15, -2.5D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.722407 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-2.185174D+00 - MO Center= 1.6D-15, 1.4D-15, -1.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.867685 1 As dxx 21 -0.854979 1 As dyy - - Vector 12 Occ=1.000000D+00 E=-2.185174D+00 - MO Center= -8.8D-15, -9.5D-16, -5.2D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.720315 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-2.185174D+00 - MO Center= 2.4D-16, 7.2D-15, -5.2D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.720371 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-2.185174D+00 - MO Center= -7.8D-16, 3.4D-16, -6.9D-13, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.995391 1 As dzz 21 -0.508775 1 As dyy - 18 -0.486616 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-6.025964D-01 - MO Center= -1.1D-17, -3.3D-16, -1.2D-10, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.579407 1 As s 5 0.502129 1 As s - 3 -0.414478 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.046937D-03 - MO Center= 1.7D-15, -1.7D-16, -6.7D-12, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.615484 1 As px 12 -0.514470 1 As px - 9 0.234569 1 As px - - Vector 17 Occ=0.000000D+00 E=-1.046937D-03 - MO Center= 1.5D-16, -7.9D-17, -6.7D-12, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.615484 1 As py 13 -0.514470 1 As py - 10 0.234569 1 As py - - Vector 18 Occ=0.000000D+00 E=-1.046937D-03 - MO Center= -2.1D-16, -1.5D-16, 4.1D-11, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.616320 1 As pz 14 -0.515169 1 As pz - 11 0.234888 1 As pz - - Vector 19 Occ=0.000000D+00 E= 3.097255D-01 - MO Center= -2.0D-15, -5.5D-15, -1.9D-09, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.261997 1 As s 4 -1.719552 1 As s - 24 -0.676058 1 As dxx 27 -0.676058 1 As dyy - 29 -0.676058 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.510720D-01 - MO Center= -1.8D-16, 1.4D-15, -2.5D-12, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.295855 1 As py 16 1.162739 1 As py - 10 -0.378409 1 As py - - Vector 21 Occ=0.000000D+00 E= 3.510720D-01 - MO Center= 2.8D-15, -3.1D-16, -2.5D-12, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.295855 1 As px 15 1.162739 1 As px - 9 -0.378409 1 As px - - Vector 22 Occ=0.000000D+00 E= 3.510720D-01 - MO Center= -7.8D-16, 3.9D-15, 2.0D-09, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.298981 1 As pz 17 1.165544 1 As pz - 11 -0.379322 1 As pz - - Vector 23 Occ=0.000000D+00 E= 6.115170D-01 - MO Center= -4.6D-15, -1.1D-14, 1.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 -0.886021 1 As dyy 24 0.875127 1 As dxx - 21 0.200195 1 As dyy 18 -0.197734 1 As dxx - 25 -0.171719 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 6.115170D-01 - MO Center= 8.5D-15, 1.0D-14, 2.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.761249 1 As dxy 19 -0.397952 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 6.115170D-01 - MO Center= -7.0D-15, 1.4D-14, 9.4D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.413016 1 As dxz 28 -1.065283 1 As dyz - 20 -0.319269 1 As dxz 22 0.240699 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 6.115170D-01 - MO Center= -2.8D-13, -3.7D-13, 9.4D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.408549 1 As dyz 26 1.061211 1 As dxz - 22 -0.318260 1 As dyz 20 -0.239779 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 6.115170D-01 - MO Center= 2.8D-13, 3.5D-13, 1.3D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.018132 1 As dzz 24 -0.518537 1 As dxx - 27 -0.499595 1 As dyy 23 -0.230046 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.426402D+00 - MO Center= -3.0D-17, -8.2D-17, 3.2D-11, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.292332 1 As s 24 -1.796624 1 As dxx - 27 -1.796624 1 As dyy 29 -1.796624 1 As dzz - 4 0.883113 1 As s 3 -0.571226 1 As s - 2 0.190963 1 As s 18 -0.168672 1 As dxx - 21 -0.168672 1 As dyy 23 -0.168672 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 9 8 7 10 - overlap 1.000 1.000 0.998 0.973 0.973 1.000 1.000 0.903 0.903 0.955 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 18 17 16 21 20 - overlap 0.955 0.997 0.997 1.000 1.000 0.962 0.904 0.904 0.948 0.948 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 27 25 26 23 24 28 29 - overlap 0.962 1.000 0.996 0.841 0.838 0.978 0.979 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7509 (Exact = 3.7500) - - - Task times cpu: 8.4s wall: 8.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M05 Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 394.1 - Time prior to 1st pass: 394.1 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.4396165007 -2.24D+03 1.37D-02 2.87D-02 395.4 - 4.53D-03 1.07D-02 - d= 0,ls=0.0,diis 2 -2235.4626954751 -2.31D-02 3.55D-03 2.66D-03 396.6 - 1.65D-03 1.25D-03 - d= 0,ls=0.0,diis 3 -2235.4645711081 -1.88D-03 1.59D-03 1.93D-04 397.8 - 1.27D-03 1.09D-04 - d= 0,ls=0.0,diis 4 -2235.4648446151 -2.74D-04 3.09D-04 3.91D-06 399.1 - 9.88D-04 2.58D-05 - d= 0,ls=0.0,diis 5 -2235.4648736418 -2.90D-05 4.42D-05 9.26D-08 400.3 - 2.29D-04 9.65D-07 - d= 0,ls=0.0,diis 6 -2235.4648746003 -9.58D-07 1.25D-06 2.01D-10 401.5 - 1.42D-06 8.50D-10 - - - Total DFT energy = -2235.464874600255 - One electron energy = -3112.665989271919 - Coulomb energy = 960.264831088869 - Exchange-Corr. energy = -83.063716417205 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000008038 - - Total iterative time = 7.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.032491D+01 - MO Center= 2.2D-17, 3.6D-17, 4.0D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.706129 1 As pz 6 -0.521774 1 As px - 7 -0.463383 1 As py - - Vector 6 Occ=1.000000D+00 E=-8.163927D+00 - MO Center= -4.6D-17, 1.1D-16, 1.1D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.171046 1 As s 2 -0.485000 1 As s - - Vector 7 Occ=1.000000D+00 E=-6.010878D+00 - MO Center= -5.1D-17, -3.1D-16, -2.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.018609 1 As pz 8 0.407547 1 As pz - 10 0.372923 1 As py - - Vector 8 Occ=1.000000D+00 E=-6.010878D+00 - MO Center= -1.8D-16, -3.7D-16, 1.9D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.989490 1 As py 7 0.395896 1 As py - 11 -0.347676 1 As pz 9 0.281860 1 As px - - Vector 9 Occ=1.000000D+00 E=-6.010878D+00 - MO Center= 7.2D-17, -5.8D-17, 8.0D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.047469 1 As px 6 0.419094 1 As px - 10 -0.247492 1 As py - - Vector 10 Occ=1.000000D+00 E=-2.200898D+00 - MO Center= -4.3D-16, -1.2D-16, -1.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.265433 1 As dxz 19 1.123498 1 As dxy - 22 0.310530 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-2.200898D+00 - MO Center= 5.8D-18, 1.5D-16, 8.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.196386 1 As dyz 20 -0.969483 1 As dxz - 19 0.763403 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-2.200898D+00 - MO Center= 1.6D-16, -2.5D-17, -1.4D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.195504 1 As dyz 19 -1.056037 1 As dxy - 20 0.644659 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-2.200898D+00 - MO Center= -7.6D-17, -5.8D-17, -2.4D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.955654 1 As dzz 18 -0.708726 1 As dxx - 21 -0.246928 1 As dyy - - Vector 14 Occ=1.000000D+00 E=-2.200898D+00 - MO Center= 5.0D-17, 1.4D-16, 5.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.962111 1 As dyy 18 -0.694999 1 As dxx - 23 -0.267113 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-8.410992D-01 - MO Center= -3.5D-16, 1.6D-16, -8.5D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.611307 1 As s 5 0.394322 1 As s - 3 -0.381727 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.863995D-01 - MO Center= 2.0D-16, 7.0D-16, 1.2D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.785019 1 As pz 13 -0.350586 1 As py - 11 -0.302433 1 As pz 17 -0.239632 1 As pz - - Vector 17 Occ=1.000000D+00 E=-3.863995D-01 - MO Center= 3.2D-16, -1.7D-15, 1.3D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.777227 1 As py 14 0.352269 1 As pz - 10 -0.299431 1 As py 16 -0.237254 1 As py - - Vector 18 Occ=1.000000D+00 E=-3.863995D-01 - MO Center= 2.7D-16, -6.0D-16, -1.4D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.852550 1 As px 9 -0.328450 1 As px - 15 -0.260247 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.970916D-01 - MO Center= -2.3D-16, 1.3D-16, 7.8D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.291710 1 As pz 14 1.100743 1 As pz - 11 -0.296477 1 As pz - - Vector 20 Occ=0.000000D+00 E= 2.970916D-01 - MO Center= 1.1D-15, -3.9D-17, 1.6D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.291616 1 As px 12 1.100663 1 As px - 9 -0.296456 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.970916D-01 - MO Center= -1.0D-16, -7.0D-15, 5.7D-17, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.291887 1 As py 13 1.100894 1 As py - 10 -0.296518 1 As py - - Vector 22 Occ=0.000000D+00 E= 3.114204D-01 - MO Center= -9.6D-16, 6.7D-15, -8.4D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.238329 1 As s 4 -1.714035 1 As s - 24 -0.657941 1 As dxx 27 -0.657941 1 As dyy - 29 -0.657941 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 5.167169D-01 - MO Center= -6.7D-17, 5.5D-16, -3.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.369122 1 As dxy 26 -1.047914 1 As dxz - 28 0.330779 1 As dyz 19 -0.320849 1 As dxy - 20 0.245575 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 5.167169D-01 - MO Center= 3.3D-16, 7.6D-18, -4.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.998229 1 As dxx 27 -0.609440 1 As dyy - 29 -0.388789 1 As dzz 26 0.295128 1 As dxz - 18 -0.233931 1 As dxx - - Vector 25 Occ=0.000000D+00 E= 5.167169D-01 - MO Center= 9.7D-16, 1.5D-15, -5.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 0.859167 1 As dxz 29 -0.728396 1 As dzz - 27 0.702793 1 As dyy 25 0.543870 1 As dxy - 28 0.214313 1 As dyz 20 -0.201343 1 As dxz - 23 0.170697 1 As dzz 21 -0.164697 1 As dyy - - Vector 26 Occ=0.000000D+00 E= 5.167169D-01 - MO Center= -1.3D-15, 6.2D-16, -7.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.086302 1 As dxz 25 0.823992 1 As dxy - 29 0.594754 1 As dzz 27 -0.419188 1 As dyy - 28 0.388068 1 As dyz 20 -0.254571 1 As dxz - 19 -0.193100 1 As dxy 24 -0.175567 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 5.167169D-01 - MO Center= 2.8D-17, -1.4D-16, -5.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.679721 1 As dyz 25 -0.527896 1 As dxy - 22 -0.393636 1 As dyz 26 -0.163456 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.426326D+00 - MO Center= 4.6D-17, 3.6D-17, 3.8D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.329470 1 As s 24 -1.801057 1 As dxx - 27 -1.801057 1 As dyy 29 -1.801057 1 As dzz - 4 0.868943 1 As s 3 -0.588445 1 As s - 2 0.189403 1 As s 18 -0.162507 1 As dxx - 21 -0.162507 1 As dyy 23 -0.162507 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.031402D+01 - MO Center= -4.7D-17, 7.6D-19, -1.6D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.883811 1 As px 7 -0.322764 1 As py - 8 0.316589 1 As pz - - Vector 6 Occ=1.000000D+00 E=-8.147516D+00 - MO Center= -5.4D-17, 1.3D-16, -1.6D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.166875 1 As s 2 -0.485119 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.989896D+00 - MO Center= -1.2D-16, 9.1D-17, -9.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.080921 1 As pz 8 0.432586 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.989896D+00 - MO Center= 4.6D-17, -3.0D-16, -3.3D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.061930 1 As py 7 0.424985 1 As py - 9 -0.224840 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.989896D+00 - MO Center= 1.1D-16, -7.9D-17, -6.0D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.057797 1 As px 6 0.423331 1 As px - 10 0.222760 1 As py - - Vector 10 Occ=1.000000D+00 E=-2.192688D+00 - MO Center= -6.0D-18, -1.2D-16, 3.7D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.664904 1 As dxz 19 -0.421273 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-2.192688D+00 - MO Center= 1.5D-17, 3.7D-17, -3.1D-19, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.380583 1 As dyz 19 -0.992511 1 As dxy - 20 -0.271081 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-2.192688D+00 - MO Center= -8.5D-17, -3.8D-17, -4.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.342712 1 As dxy 22 1.032068 1 As dyz - 20 0.312687 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-2.192688D+00 - MO Center= 1.5D-17, -4.5D-17, 5.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.885126 1 As dyy 23 -0.825832 1 As dzz - 20 -0.167202 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-2.192688D+00 - MO Center= 1.2D-16, 7.7D-17, 1.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.993294 1 As dxx 23 -0.547008 1 As dzz - 21 -0.446285 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-6.177077D-01 - MO Center= 2.3D-16, 3.9D-16, 1.8D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.537859 1 As s 5 0.469657 1 As s - 3 -0.421662 1 As s - - Vector 16 Occ=0.000000D+00 E=-9.538993D-03 - MO Center= 1.4D-16, -3.5D-16, 2.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -0.427878 1 As pz 12 0.422131 1 As px - 17 0.364384 1 As pz 15 -0.359490 1 As px - 11 0.183424 1 As pz 9 -0.180961 1 As px - - Vector 17 Occ=0.000000D+00 E=-9.538993D-03 - MO Center= 5.1D-17, -6.9D-16, 2.8D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.435079 1 As pz 12 0.372385 1 As px - 17 -0.370516 1 As pz 15 -0.317126 1 As px - 13 -0.223757 1 As py 16 0.190553 1 As py - 11 -0.186511 1 As pz 9 -0.159635 1 As px - - Vector 18 Occ=0.000000D+00 E=-9.538993D-03 - MO Center= -2.3D-16, -8.0D-16, 2.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.557859 1 As py 16 -0.475077 1 As py - 12 0.247318 1 As px 10 -0.239145 1 As py - 15 -0.210618 1 As px - - Vector 19 Occ=0.000000D+00 E= 3.526769D-01 - MO Center= 1.8D-15, 4.9D-16, -1.9D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.059522 1 As s 4 -1.785039 1 As s - 24 -0.569038 1 As dxx 27 -0.569038 1 As dyy - 29 -0.569038 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.943328D-01 - MO Center= 4.2D-16, -1.8D-16, 9.0D-16, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.217737 1 As pz 17 1.174221 1 As pz - 11 -0.349040 1 As pz 12 0.273705 1 As px - 15 0.263924 1 As px - - Vector 21 Occ=0.000000D+00 E= 3.943328D-01 - MO Center= -1.2D-15, -1.3D-15, 2.8D-17, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.952227 1 As py 16 0.918199 1 As py - 12 0.813268 1 As px 15 0.784205 1 As px - 10 -0.272937 1 As py 9 -0.233107 1 As px - - Vector 22 Occ=0.000000D+00 E= 3.943328D-01 - MO Center= -7.4D-16, 7.1D-16, 2.8D-16, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.915640 1 As px 15 0.882919 1 As px - 13 -0.806884 1 As py 16 -0.778050 1 As py - 14 -0.291988 1 As pz 17 -0.281554 1 As pz - 9 -0.262450 1 As px 10 0.231277 1 As py - - Vector 23 Occ=0.000000D+00 E= 5.749885D-01 - MO Center= 2.2D-16, 5.7D-16, -7.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.557439 1 As dyz 25 -0.718123 1 As dxy - 22 -0.352011 1 As dyz 26 0.316836 1 As dxz - 29 -0.172992 1 As dzz 19 0.162310 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 5.749885D-01 - MO Center= -5.0D-16, 1.5D-16, -3.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.351832 1 As dxz 25 -0.857202 1 As dxy - 28 -0.606315 1 As dyz 20 -0.305540 1 As dxz - 24 -0.247164 1 As dxx 19 0.193744 1 As dxy - 29 0.191312 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 5.749885D-01 - MO Center= 2.3D-16, 4.6D-16, 4.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.121813 1 As dxy 26 1.063580 1 As dxz - 24 0.467482 1 As dxx 27 -0.311876 1 As dyy - 19 -0.253552 1 As dxy 28 0.248543 1 As dyz - 20 -0.240390 1 As dxz 29 -0.155606 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 5.749885D-01 - MO Center= -1.7D-16, 3.5D-16, -7.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.975577 1 As dzz 27 -0.550604 1 As dyy - 28 0.445200 1 As dyz 24 -0.424972 1 As dxx - 25 0.247772 1 As dxy 23 -0.220499 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 5.749885D-01 - MO Center= 3.6D-16, 3.4D-16, 4.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 -0.795537 1 As dyy 24 0.758965 1 As dxx - 25 -0.749087 1 As dxy 28 -0.279769 1 As dyz - 26 -0.267561 1 As dxz 21 0.179807 1 As dyy - 18 -0.171541 1 As dxx 19 0.169308 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.434701D+00 - MO Center= -3.0D-17, 1.3D-16, 1.9D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.480993 1 As s 24 -1.832525 1 As dxx - 27 -1.832525 1 As dyy 29 -1.832525 1 As dzz - 4 0.798160 1 As s 3 -0.578659 1 As s - 2 0.186446 1 As s 18 -0.174346 1 As dxx - 21 -0.174346 1 As dyy 23 -0.174346 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 8 9 12 - overlap 1.000 1.000 0.719 0.991 0.727 1.000 0.928 0.834 0.905 0.750 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 14 13 15 17 18 16 20 22 - overlap 0.661 0.851 0.752 0.751 1.000 0.752 0.902 0.703 0.944 0.717 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 19 24 27 26 26 23 28 29 - overlap 0.751 0.998 0.923 0.766 0.643 0.676 0.943 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7514 (Exact = 3.7500) - - - Task times cpu: 8.0s wall: 8.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M05-2X Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 402.1 - Time prior to 1st pass: 402.1 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.7868198958 -2.24D+03 1.39D-02 2.82D-02 403.4 - 5.04D-03 6.39D-03 - d= 0,ls=0.0,diis 2 -2235.8112292584 -2.44D-02 3.28D-03 2.50D-03 404.6 - 3.74D-03 1.53D-03 - d= 0,ls=0.0,diis 3 -2235.8133996790 -2.17D-03 1.74D-03 2.22D-04 405.9 - 1.66D-03 1.45D-04 - d= 0,ls=0.0,diis 4 -2235.8136888463 -2.89D-04 2.18D-04 2.76D-06 407.1 - 1.24D-04 3.91D-06 - d= 0,ls=0.0,diis 5 -2235.8136929386 -4.09D-06 1.86D-05 2.46D-08 408.3 - 3.98D-05 1.37D-07 - d= 0,ls=0.0,diis 6 -2235.8136929970 -5.84D-08 1.23D-06 3.25D-10 409.5 - 1.41D-06 2.11D-10 - - - Total DFT energy = -2235.813692996973 - One electron energy = -3112.781755048338 - Coulomb energy = 960.378639428315 - Exchange-Corr. energy = -83.410577376950 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000007822 - - Total iterative time = 7.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.033631D+01 - MO Center= -9.1D-18, 1.7D-17, -1.2D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.804827 1 As pz 6 0.521372 1 As px - 7 -0.256915 1 As py - - Vector 6 Occ=1.000000D+00 E=-8.134476D+00 - MO Center= -1.9D-16, 1.7D-16, -1.3D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.162123 1 As s 2 -0.485530 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.994750D+00 - MO Center= -1.9D-16, -8.2D-17, 2.7D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.787130 1 As pz 10 -0.644011 1 As py - 9 0.378385 1 As px 8 0.314991 1 As pz - 7 -0.257719 1 As py 6 0.151421 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.994750D+00 - MO Center= -1.2D-16, -3.6D-16, -1.1D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.770064 1 As py 11 0.733570 1 As pz - 7 0.308162 1 As py 8 0.293558 1 As pz - 9 -0.215350 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.994750D+00 - MO Center= 3.5D-16, 3.3D-16, 4.8D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.993956 1 As px 10 0.412008 1 As py - 6 0.397758 1 As px 7 0.164876 1 As py - - Vector 10 Occ=1.000000D+00 E=-2.203960D+00 - MO Center= 1.0D-17, 3.0D-17, 2.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.648169 1 As dyz 20 0.489425 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-2.203960D+00 - MO Center= 2.1D-16, -7.9D-17, -1.0D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.621845 1 As dxz 22 -0.476172 1 As dyz - 19 0.168248 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-2.203960D+00 - MO Center= 2.8D-16, 4.7D-17, 1.0D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.384126 1 As dxy 21 0.565541 1 As dyy - 23 -0.286785 1 As dzz 18 -0.278755 1 As dxx - 20 -0.267151 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-2.203960D+00 - MO Center= -2.6D-17, 7.1D-17, -3.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.998201 1 As dxy 21 -0.794559 1 As dyy - 18 0.511837 1 As dxx 23 0.282722 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-2.203960D+00 - MO Center= 1.0D-17, -2.7D-17, -4.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.906743 1 As dzz 18 -0.795738 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-8.496128D-01 - MO Center= 1.7D-16, 2.5D-16, 1.5D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.621129 1 As s 5 0.431776 1 As s - 3 -0.410219 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.915526D-01 - MO Center= -6.1D-16, -1.4D-16, 1.2D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.621960 1 As px 13 -0.524469 1 As py - 14 -0.289414 1 As pz 9 -0.240549 1 As px - 10 0.202844 1 As py 15 -0.186668 1 As px - 16 0.157408 1 As py - - Vector 17 Occ=1.000000D+00 E=-3.915526D-01 - MO Center= 2.4D-16, 1.8D-16, -9.8D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.569233 1 As px 14 0.521006 1 As pz - 13 0.387542 1 As py 9 -0.220157 1 As px - 11 -0.201504 1 As pz 15 -0.170843 1 As px - 17 -0.156369 1 As pz - - Vector 18 Occ=1.000000D+00 E=-3.915526D-01 - MO Center= 5.5D-16, 3.5D-16, -2.0D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.624863 1 As pz 13 -0.566044 1 As py - 11 -0.241672 1 As pz 10 0.218923 1 As py - 17 -0.187539 1 As pz 12 -0.186552 1 As px - 16 0.169886 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.963368D-01 - MO Center= -3.6D-15, 4.1D-15, -1.4D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.112508 1 As s 4 -1.747391 1 As s - 24 -0.589239 1 As dxx 27 -0.589239 1 As dyy - 29 -0.589239 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.083132D-01 - MO Center= -1.1D-15, -2.1D-15, 1.4D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.272926 1 As pz 14 1.081842 1 As pz - 11 -0.292474 1 As pz 16 -0.201924 1 As py - 13 -0.171612 1 As py - - Vector 21 Occ=0.000000D+00 E= 3.083132D-01 - MO Center= -2.1D-16, -3.7D-16, -3.4D-17, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.201157 1 As py 13 1.020847 1 As py - 15 0.422262 1 As px 12 0.358874 1 As px - 10 -0.275984 1 As py 17 0.223813 1 As pz - 14 0.190216 1 As pz - - Vector 22 Occ=0.000000D+00 E= 3.083132D-01 - MO Center= 4.6D-15, -1.5D-15, 3.0D-17, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.217707 1 As px 12 1.034912 1 As px - 16 -0.433156 1 As py 13 -0.368133 1 As py - 9 -0.279786 1 As px - - Vector 23 Occ=0.000000D+00 E= 5.107011D-01 - MO Center= -7.9D-17, 8.1D-17, 6.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.628111 1 As dyz 26 0.461526 1 As dxz - 22 -0.384543 1 As dyz 27 0.282866 1 As dyy - 29 -0.200580 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 5.107011D-01 - MO Center= -3.3D-16, 1.0D-16, -6.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.592620 1 As dxz 25 -0.606820 1 As dxy - 28 -0.447764 1 As dyz 20 -0.376160 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 5.107011D-01 - MO Center= -5.0D-16, -1.5D-15, -5.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.657946 1 As dxy 26 0.612262 1 As dxz - 19 -0.391589 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 5.107011D-01 - MO Center= 4.9D-18, -3.5D-16, 2.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.975618 1 As dyy 29 -0.524021 1 As dzz - 28 -0.518470 1 As dyz 24 -0.451597 1 As dxx - 21 -0.230431 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 5.107011D-01 - MO Center= 1.8D-16, -3.7D-17, 9.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.910095 1 As dxx 29 -0.852747 1 As dzz - 18 -0.214955 1 As dxx 23 0.201410 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.404186D+00 - MO Center= -1.6D-17, 1.1D-16, 4.2D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.437417 1 As s 24 -1.822337 1 As dxx - 27 -1.822337 1 As dyy 29 -1.822337 1 As dzz - 4 0.791096 1 As s 3 -0.601831 1 As s - 2 0.181837 1 As s 18 -0.156786 1 As dxx - 21 -0.156786 1 As dyy 23 -0.156786 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.032585D+01 - MO Center= -1.5D-18, 5.1D-17, -1.9D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.915999 1 As py 8 -0.361184 1 As pz - - Vector 6 Occ=1.000000D+00 E=-8.116545D+00 - MO Center= -6.5D-17, 1.1D-16, -2.0D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.160593 1 As s 2 -0.485694 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.970711D+00 - MO Center= -6.2D-17, -1.6D-16, 4.5D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.763896 1 As px 11 -0.630159 1 As pz - 10 -0.443459 1 As py 6 0.305754 1 As px - 8 -0.252225 1 As pz 7 -0.177497 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.970711D+00 - MO Center= 2.6D-16, -2.9D-16, 1.6D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.853473 1 As py 9 0.644995 1 As px - 7 0.341608 1 As py 6 0.258163 1 As px - 11 0.181269 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.970711D+00 - MO Center= 1.5D-16, -3.6D-16, 1.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.864485 1 As pz 10 -0.502216 1 As py - 9 0.421590 1 As px 8 0.346015 1 As pz - 7 -0.201015 1 As py 6 0.168744 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.188389D+00 - MO Center= -2.1D-17, -3.7D-17, -3.8D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.680032 1 As dxz 21 0.193078 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-2.188389D+00 - MO Center= 3.7D-18, 6.5D-17, -1.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.594835 1 As dyz 19 -0.643663 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-2.188389D+00 - MO Center= -1.9D-16, 2.5D-17, -6.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.591556 1 As dxy 22 0.628095 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-2.188389D+00 - MO Center= 1.0D-16, 5.0D-16, -4.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.970717 1 As dyy 23 -0.505419 1 As dzz - 18 -0.465298 1 As dxx 20 -0.349608 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-2.188389D+00 - MO Center= -8.5D-17, 2.9D-18, -1.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.869879 1 As dxx 23 -0.852548 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-6.211672D-01 - MO Center= 1.8D-16, 3.1D-16, -4.6D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.643756 1 As s 4 0.531716 1 As s - 3 -0.428153 1 As s - - Vector 16 Occ=0.000000D+00 E=-2.074906D-02 - MO Center= -2.7D-16, -2.7D-16, 3.8D-16, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.415361 1 As py 17 -0.376962 1 As pz - 13 -0.362707 1 As py 14 0.329176 1 As pz - 15 0.225936 1 As px 12 -0.197295 1 As px - 10 0.164404 1 As py - - Vector 17 Occ=0.000000D+00 E=-2.074906D-02 - MO Center= -1.0D-16, 1.3D-16, -1.4D-16, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.458505 1 As pz 14 -0.400382 1 As pz - 16 0.391702 1 As py 13 -0.342047 1 As py - 11 0.181482 1 As pz 10 0.155040 1 As py - - Vector 18 Occ=0.000000D+00 E=-2.074906D-02 - MO Center= 1.2D-16, 4.4D-17, -2.1D-16, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.559116 1 As px 12 -0.488238 1 As px - 9 0.221304 1 As px 16 -0.199292 1 As py - 13 0.174028 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.691749D-01 - MO Center= -6.1D-16, 1.3D-15, 2.3D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.234614 1 As s 4 -1.737966 1 As s - 24 -0.671311 1 As dxx 27 -0.671311 1 As dyy - 29 -0.671311 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.824334D-01 - MO Center= 2.7D-16, 3.0D-18, 3.9D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.003062 1 As pz 17 0.908329 1 As pz - 12 0.798495 1 As px 15 0.723082 1 As px - 11 -0.292843 1 As pz 9 -0.233120 1 As px - 13 -0.173782 1 As py 16 -0.157370 1 As py - - Vector 21 Occ=0.000000D+00 E= 3.824334D-01 - MO Center= -1.6D-16, 1.1D-16, -3.5D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.946531 1 As py 16 0.857137 1 As py - 12 0.762655 1 As px 15 0.690627 1 As px - 14 -0.443129 1 As pz 17 -0.401278 1 As pz - 10 -0.276339 1 As py 9 -0.222657 1 As px - - Vector 22 Occ=0.000000D+00 E= 3.824334D-01 - MO Center= 8.6D-16, -1.1D-15, -5.5D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.864757 1 As py 16 0.783086 1 As py - 14 0.686609 1 As pz 12 -0.674308 1 As px - 17 0.621763 1 As pz 15 -0.610623 1 As px - 10 -0.252466 1 As py 11 -0.200455 1 As pz - 9 0.196864 1 As px - - Vector 23 Occ=0.000000D+00 E= 6.277825D-01 - MO Center= -1.4D-16, -6.5D-17, 1.5D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.759812 1 As dxy 19 -0.400080 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 6.277825D-01 - MO Center= -2.2D-17, -4.9D-17, -7.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.717170 1 As dyz 26 0.399920 1 As dxz - 22 -0.390386 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 6.277825D-01 - MO Center= 3.9D-16, 2.4D-17, 3.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.847930 1 As dxx 26 -0.779698 1 As dxz - 29 -0.721329 1 As dzz 18 -0.192770 1 As dxx - 20 0.177258 1 As dxz 23 0.163989 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 6.277825D-01 - MO Center= 9.2D-16, -1.8D-16, 5.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.537057 1 As dxz 28 -0.422109 1 As dyz - 24 0.412832 1 As dxx 20 -0.349438 1 As dxz - 29 -0.342659 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 6.277825D-01 - MO Center= 1.2D-16, -2.0D-16, 1.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 1.008250 1 As dyy 29 -0.626729 1 As dzz - 24 -0.381521 1 As dxx 21 -0.229218 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.469302D+00 - MO Center= 7.4D-17, 9.6D-18, -2.2D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.290225 1 As s 24 -1.794081 1 As dxx - 27 -1.794081 1 As dyy 29 -1.794081 1 As dzz - 4 0.861428 1 As s 3 -0.593715 1 As s - 2 0.186368 1 As s 18 -0.154430 1 As dxx - 21 -0.154430 1 As dyy 23 -0.154430 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 3 6 9 7 8 11 - overlap 1.000 1.000 0.738 0.634 0.773 1.000 0.988 0.822 0.821 0.876 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 13 14 15 18 17 16 19 20 - overlap 0.932 0.725 0.760 0.990 0.998 0.771 0.766 0.944 0.997 0.708 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 24 26 23 27 25 28 29 - overlap 0.782 0.677 0.947 0.869 0.937 0.941 0.908 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7536 (Exact = 3.7500) - - - Task times cpu: 8.0s wall: 8.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06 Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 410.2 - Time prior to 1st pass: 410.2 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.6993688918 -2.24D+03 1.39D-02 2.77D-02 411.5 - 3.53D-03 1.03D-02 - d= 0,ls=0.0,diis 2 -2235.7204470561 -2.11D-02 2.48D-03 1.79D-03 412.8 - 1.99D-03 1.44D-03 - d= 0,ls=0.0,diis 3 -2235.7217730009 -1.33D-03 1.20D-03 1.12D-04 414.2 - 1.44D-03 1.32D-04 - d= 0,ls=0.0,diis 4 -2235.7219795469 -2.07D-04 2.43D-04 2.66D-06 415.5 - 9.09D-04 2.16D-05 - d= 0,ls=0.0,diis 5 -2235.7219992169 -1.97D-05 2.26D-05 3.34D-08 416.8 - 9.03D-05 2.06D-07 - d= 0,ls=0.0,diis 6 -2235.7219993803 -1.63D-07 1.78D-06 3.94D-10 418.2 - 1.96D-06 4.56D-10 - - - Total DFT energy = -2235.721999380305 - One electron energy = -3112.582894822103 - Coulomb energy = 960.183359022288 - Exchange-Corr. energy = -83.322463580490 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000008836 - - Total iterative time = 8.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.030298D+01 - MO Center= -3.2D-17, 7.2D-18, -1.5D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.800530 1 As px 8 0.496079 1 As pz - 7 -0.314390 1 As py - - Vector 6 Occ=1.000000D+00 E=-8.129590D+00 - MO Center= -1.9D-16, -9.9D-17, -3.6D-18, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.167443 1 As s 2 -0.485458 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.984167D+00 - MO Center= -1.5D-17, -9.7D-17, -2.6D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.964693 1 As pz 10 -0.497144 1 As py - 8 0.385756 1 As pz 7 -0.198795 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.984167D+00 - MO Center= -3.3D-16, -3.7D-16, 1.4D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.952164 1 As py 11 0.498943 1 As pz - 7 0.380746 1 As py 8 0.199514 1 As pz - 9 0.157432 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.984167D+00 - MO Center= -1.9D-16, 3.4D-16, 3.3D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.073779 1 As px 6 0.429376 1 As px - 10 -0.163023 1 As py - - Vector 10 Occ=1.000000D+00 E=-2.194488D+00 - MO Center= 3.1D-16, 2.5D-17, 2.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.973321 1 As dxx 23 -0.554373 1 As dzz - 21 -0.418948 1 As dyy 19 -0.216714 1 As dxy - 22 0.192600 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-2.194488D+00 - MO Center= 2.8D-17, 2.6D-16, -3.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.874842 1 As dyy 23 -0.820442 1 As dzz - 19 0.207509 1 As dxy 20 0.190014 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-2.194488D+00 - MO Center= 3.0D-17, -1.4D-17, 1.5D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.680413 1 As dyz 19 0.327533 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-2.194488D+00 - MO Center= 2.6D-17, -2.0D-16, -7.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.560095 1 As dxy 20 0.565308 1 As dxz - 22 -0.256134 1 As dyz 21 -0.203938 1 As dyy - 18 0.169410 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-2.194488D+00 - MO Center= 8.2D-17, -1.4D-17, 6.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.607049 1 As dxz 19 -0.575186 1 As dxy - 22 0.188528 1 As dyz - - Vector 15 Occ=1.000000D+00 E=-8.272769D-01 - MO Center= 5.9D-16, -2.3D-16, 6.2D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.618061 1 As s 5 0.390525 1 As s - 3 -0.382746 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.842102D-01 - MO Center= -1.2D-15, 1.7D-15, -5.2D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.821777 1 As py 10 -0.316867 1 As py - 16 -0.266360 1 As py 14 -0.158173 1 As pz - - Vector 17 Occ=1.000000D+00 E=-3.842102D-01 - MO Center= 5.5D-16, -5.0D-16, -5.7D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.808149 1 As pz 11 -0.311613 1 As pz - 17 -0.261943 1 As pz 13 0.188177 1 As py - 12 -0.182660 1 As px - - Vector 18 Occ=1.000000D+00 E=-3.842102D-01 - MO Center= -3.4D-17, -7.9D-16, 1.0D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.816683 1 As px 9 -0.314903 1 As px - 15 -0.264709 1 As px 14 0.209180 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.547452D-01 - MO Center= 4.9D-15, -1.8D-14, 1.7D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.235956 1 As py 13 1.063461 1 As py - 15 -0.355587 1 As px 12 -0.305960 1 As px - 10 -0.286931 1 As py - - Vector 20 Occ=0.000000D+00 E= 2.547452D-01 - MO Center= 2.0D-15, 5.5D-16, 1.9D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.989699 1 As px 12 0.851573 1 As px - 17 0.752902 1 As pz 14 0.647825 1 As pz - 16 0.340767 1 As py 13 0.293208 1 As py - 9 -0.229762 1 As px 11 -0.174789 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.547452D-01 - MO Center= -1.5D-15, -4.4D-16, 2.2D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.042673 1 As pz 14 0.897154 1 As pz - 15 -0.746018 1 As px 12 -0.641901 1 As px - 11 -0.242060 1 As pz 9 0.173190 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.770913D-01 - MO Center= -5.6D-15, 1.7D-14, -4.3D-15, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.286103 1 As s 4 -1.698569 1 As s - 24 -0.683244 1 As dxx 27 -0.683244 1 As dyy - 29 -0.683244 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.949147D-01 - MO Center= -3.9D-17, 7.9D-16, 3.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.398650 1 As dyz 25 0.904847 1 As dxy - 22 -0.326677 1 As dyz 27 0.292725 1 As dyy - 24 -0.284934 1 As dxx 19 -0.211341 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 4.949147D-01 - MO Center= 5.6D-16, 1.0D-15, -8.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.440669 1 As dxy 28 -0.859467 1 As dyz - 26 -0.533454 1 As dxz 19 -0.336491 1 As dxy - 22 0.200742 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 4.949147D-01 - MO Center= 1.1D-15, 8.0D-17, -4.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.938216 1 As dxx 29 -0.598351 1 As dzz - 26 -0.438942 1 As dxz 28 0.439391 1 As dyz - 27 -0.339865 1 As dyy 18 -0.219135 1 As dxx - 25 0.192363 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 4.949147D-01 - MO Center= -1.2D-15, -2.6D-16, -1.7D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.614701 1 As dxz 25 0.446122 1 As dxy - 20 -0.377139 1 As dxz 24 0.276732 1 As dxx - 28 -0.250452 1 As dyz 27 -0.227177 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 4.949147D-01 - MO Center= 8.3D-17, -3.9D-16, -7.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.886543 1 As dyy 29 -0.820261 1 As dzz - 28 -0.423802 1 As dyz 21 -0.207066 1 As dyy - 23 0.191585 1 As dzz 26 0.156002 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.355525D+00 - MO Center= 8.9D-18, 2.7D-17, 5.1D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.284139 1 As s 24 -1.792405 1 As dxx - 27 -1.792405 1 As dyy 29 -1.792405 1 As dzz - 4 0.892525 1 As s 3 -0.582359 1 As s - 2 0.191098 1 As s 18 -0.163644 1 As dxx - 21 -0.163644 1 As dyy 23 -0.163644 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.029291D+01 - MO Center= 7.9D-18, -1.6D-17, -1.3D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.745295 1 As py 8 0.514115 1 As pz - 6 -0.407347 1 As px - - Vector 6 Occ=1.000000D+00 E=-8.114403D+00 - MO Center= 6.7D-17, -3.6D-17, -9.1D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.163840 1 As s 2 -0.485564 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.964554D+00 - MO Center= -2.1D-16, -4.5D-17, -9.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.893492 1 As py 9 -0.582233 1 As px - 7 0.357371 1 As py 6 -0.232877 1 As px - 11 0.205821 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.964554D+00 - MO Center= 3.1D-16, -2.3D-16, 4.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.027827 1 As pz 8 0.411102 1 As pz - 10 -0.324339 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.964554D+00 - MO Center= 3.5D-16, 3.3D-16, -5.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.906989 1 As px 10 0.525511 1 As py - 6 0.362770 1 As px 11 0.284418 1 As pz - 7 0.210190 1 As py - - Vector 10 Occ=1.000000D+00 E=-2.185377D+00 - MO Center= -6.2D-17, -2.4D-18, 1.0D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.979271 1 As dxx 21 -0.636510 1 As dyy - 23 -0.342761 1 As dzz - - Vector 11 Occ=1.000000D+00 E=-2.185377D+00 - MO Center= -5.3D-17, 1.4D-17, -2.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.909552 1 As dzz 21 -0.755125 1 As dyy - 22 -0.362868 1 As dyz 18 -0.154427 1 As dxx - - Vector 12 Occ=1.000000D+00 E=-2.185377D+00 - MO Center= 4.4D-17, 4.2D-17, -9.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.561332 1 As dyz 19 -0.618813 1 As dxy - 23 0.207548 1 As dzz 20 0.158641 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-2.185377D+00 - MO Center= -7.0D-17, -4.8D-17, 4.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.558868 1 As dxy 22 0.630903 1 As dyz - 20 -0.367031 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-2.185377D+00 - MO Center= -1.4D-16, 1.5D-17, 6.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.677626 1 As dxz 19 0.398125 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-5.950983D-01 - MO Center= -5.8D-17, 5.2D-17, -3.1D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.530268 1 As s 5 0.507183 1 As s - 3 -0.411784 1 As s - - Vector 16 Occ=0.000000D+00 E=-9.484411D-03 - MO Center= 3.9D-16, -3.9D-16, 4.6D-16, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.490190 1 As pz 17 -0.468878 1 As pz - 13 0.307380 1 As py 16 -0.294016 1 As py - 11 -0.213179 1 As pz - - Vector 17 Occ=0.000000D+00 E=-9.484411D-03 - MO Center= 8.2D-17, -8.1D-16, 4.6D-16, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.481295 1 As py 16 -0.460369 1 As py - 14 -0.284587 1 As pz 17 0.272214 1 As pz - 10 -0.209311 1 As py 12 0.158065 1 As px - 15 -0.151193 1 As px - - Vector 18 Occ=0.000000D+00 E=-9.484411D-03 - MO Center= 2.0D-16, -6.3D-16, 1.6D-16, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.556582 1 As px 15 -0.532384 1 As px - 9 -0.242052 1 As px - - Vector 19 Occ=0.000000D+00 E= 3.182879D-01 - MO Center= 6.5D-16, -2.9D-16, -1.8D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.015337 1 As s 4 -1.807089 1 As s - 24 -0.546762 1 As dxx 27 -0.546762 1 As dyy - 29 -0.546762 1 As dzz 2 -0.150537 1 As s - 3 -0.151073 1 As s - - Vector 20 Occ=0.000000D+00 E= 3.844016D-01 - MO Center= 7.9D-17, -4.3D-16, -4.2D-17, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.224715 1 As py 16 1.152172 1 As py - 10 -0.352410 1 As py 12 0.338957 1 As px - 15 0.318880 1 As px - - Vector 21 Occ=0.000000D+00 E= 3.844016D-01 - MO Center= -1.5D-16, -1.8D-16, 1.1D-17, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.224653 1 As px 15 1.152114 1 As px - 9 -0.352393 1 As px 13 -0.339175 1 As py - 16 -0.319085 1 As py - - Vector 22 Occ=0.000000D+00 E= 3.844016D-01 - MO Center= -7.3D-18, -1.4D-16, 2.7D-15, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.270641 1 As pz 17 1.195378 1 As pz - 11 -0.365626 1 As pz - - Vector 23 Occ=0.000000D+00 E= 5.488065D-01 - MO Center= -1.6D-16, 7.1D-16, -2.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.703066 1 As dxy 26 -0.462634 1 As dxz - 19 -0.381425 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 5.488065D-01 - MO Center= 2.0D-16, 1.0D-15, -5.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.200821 1 As dyz 24 0.648577 1 As dxx - 26 0.530510 1 As dxz 27 -0.473475 1 As dyy - 22 -0.268940 1 As dyz 25 0.239466 1 As dxy - 29 -0.175102 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 5.488065D-01 - MO Center= -6.5D-16, 2.1D-16, 1.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.490267 1 As dxz 24 -0.489543 1 As dxx - 25 0.409072 1 As dxy 20 -0.333766 1 As dxz - 29 0.322771 1 As dzz 27 0.166772 1 As dyy - - Vector 26 Occ=0.000000D+00 E= 5.488065D-01 - MO Center= 2.7D-16, 7.5D-17, -9.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.930098 1 As dzz 27 -0.551491 1 As dyy - 26 -0.518218 1 As dxz 28 0.484957 1 As dyz - 24 -0.378607 1 As dxx 23 -0.208308 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 5.488065D-01 - MO Center= 1.1D-16, 1.0D-15, 4.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.200585 1 As dyz 27 0.697571 1 As dyy - 24 -0.490158 1 As dxx 26 -0.383175 1 As dxz - 22 -0.268887 1 As dyz 29 -0.207413 1 As dzz - 21 -0.156230 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.406320D+00 - MO Center= 1.2D-17, 7.8D-17, 2.4D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.505901 1 As s 24 -1.835138 1 As dxx - 27 -1.835138 1 As dyy 29 -1.835138 1 As dzz - 4 0.771611 1 As s 3 -0.596456 1 As s - 2 0.182417 1 As s 18 -0.164641 1 As dxx - 21 -0.164641 1 As dyy 23 -0.164641 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 8 7 9 10 - overlap 1.000 1.000 0.768 0.750 0.947 1.000 0.983 0.730 0.746 0.961 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 17 16 18 20 21 - overlap 0.938 0.823 0.703 0.831 0.999 0.916 0.916 0.973 0.830 0.645 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 27 23 24 25 26 28 29 - overlap 0.778 0.997 0.721 0.890 0.667 0.705 0.875 0.998 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7523 (Exact = 3.7500) - - - Task times cpu: 8.6s wall: 8.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-L Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 418.8 - Time prior to 1st pass: 418.8 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.6427985739 -2.24D+03 1.28D-02 2.43D-02 420.2 - 5.21D-03 8.43D-03 - d= 0,ls=0.0,diis 2 -2235.6621715442 -1.94D-02 2.56D-03 1.77D-03 421.5 - 3.74D-03 1.54D-03 - d= 0,ls=0.0,diis 3 -2235.6638777312 -1.71D-03 1.47D-03 1.70D-04 422.8 - 2.06D-03 2.19D-04 - d= 0,ls=0.0,diis 4 -2235.6641248583 -2.47D-04 2.12D-04 2.82D-06 424.2 - 2.45D-04 3.88D-06 - d= 0,ls=0.0,diis 5 -2235.6641284830 -3.62D-06 4.11D-06 4.04D-09 425.5 - 1.88D-05 4.73D-08 - d= 0,ls=0.0,diis 6 -2235.6641284925 -9.51D-09 2.04D-06 2.03D-10 426.8 - 6.81D-06 1.56D-09 - - - Total DFT energy = -2235.664128492515 - One electron energy = -3112.397485360958 - Coulomb energy = 959.981861233934 - Exchange-Corr. energy = -83.248504365491 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000008966 - - Total iterative time = 8.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.029960D+01 - MO Center= 2.4D-17, 2.4D-17, -8.3D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.928001 1 As px 7 0.323708 1 As py - - Vector 6 Occ=1.000000D+00 E=-8.136334D+00 - MO Center= 1.9D-16, -2.3D-17, -2.0D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.172325 1 As s 2 -0.484160 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.991445D+00 - MO Center= -1.8D-16, -9.9D-17, -1.3D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.061941 1 As py 7 0.424532 1 As py - 9 -0.199147 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.991445D+00 - MO Center= -2.0D-16, 8.0D-17, 5.7D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.828174 1 As px 11 0.665966 1 As pz - 6 0.331079 1 As px 8 0.266233 1 As pz - 10 0.222211 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.991445D+00 - MO Center= -5.9D-17, -7.6D-17, 2.0D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.850805 1 As pz 9 -0.673223 1 As px - 8 0.340126 1 As pz 6 -0.269134 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.198748D+00 - MO Center= -1.1D-17, 8.1D-17, -3.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.560426 1 As dxy 22 0.709371 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-2.198748D+00 - MO Center= -1.1D-16, 1.9D-16, -8.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.497125 1 As dyz 19 -0.639568 1 As dxy - 20 -0.543671 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-2.198748D+00 - MO Center= 2.8D-17, 2.3D-18, -1.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.627005 1 As dxz 22 0.456103 1 As dyz - 19 -0.303192 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-2.198748D+00 - MO Center= -7.3D-17, 8.5D-17, -6.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.982478 1 As dyy 23 -0.589114 1 As dzz - 18 -0.393364 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-2.198748D+00 - MO Center= 1.2D-16, -1.0D-17, -2.0D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.910925 1 As dxx 23 -0.793715 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-8.355836D-01 - MO Center= -4.2D-16, 4.6D-16, -4.4D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.617089 1 As s 5 0.436159 1 As s - 3 -0.399034 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.848843D-01 - MO Center= -5.3D-16, -3.6D-16, 4.2D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.771500 1 As pz 12 -0.317436 1 As px - 11 -0.299000 1 As pz 17 -0.252446 1 As pz - 13 0.151386 1 As py - - Vector 17 Occ=1.000000D+00 E=-3.848843D-01 - MO Center= 7.1D-16, -3.2D-16, 6.9D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.557100 1 As px 13 -0.543776 1 As py - 14 0.335921 1 As pz 9 -0.215908 1 As px - 10 0.210744 1 As py 15 -0.182291 1 As px - 16 0.177932 1 As py - - Vector 18 Occ=1.000000D+00 E=-3.848843D-01 - MO Center= 6.6D-16, 9.3D-16, 3.0D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.632681 1 As py 12 0.554770 1 As px - 10 -0.245200 1 As py 9 -0.215005 1 As px - 16 -0.207023 1 As py 15 -0.181529 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.750396D-01 - MO Center= -9.3D-15, 1.4D-14, -9.1D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.192090 1 As s 4 -1.730386 1 As s - 24 -0.632498 1 As dxx 27 -0.632498 1 As dyy - 29 -0.632498 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.935722D-01 - MO Center= 2.0D-15, -3.0D-16, -1.6D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.964793 1 As px 17 -0.843523 1 As pz - 12 0.831442 1 As px 14 -0.726934 1 As pz - 9 -0.225229 1 As px 11 0.196919 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.935722D-01 - MO Center= 9.2D-15, -6.8D-16, 1.1D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.974278 1 As pz 14 0.839617 1 As pz - 15 0.839415 1 As px 12 0.723393 1 As px - 11 -0.227443 1 As pz 9 -0.195960 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.935722D-01 - MO Center= -1.8D-15, -1.3D-14, 2.9D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.278603 1 As py 13 1.101879 1 As py - 10 -0.298487 1 As py 15 0.161005 1 As px - - Vector 23 Occ=0.000000D+00 E= 5.099452D-01 - MO Center= -1.7D-16, -1.0D-16, 4.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.674578 1 As dyz 25 -0.569380 1 As dxy - 22 -0.393485 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 5.099452D-01 - MO Center= -2.2D-16, -5.9D-16, -9.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.615404 1 As dxy 28 0.540611 1 As dyz - 26 -0.474412 1 As dxz 19 -0.379580 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 5.099452D-01 - MO Center= 2.0D-16, -1.4D-16, 2.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 1.004397 1 As dyy 29 -0.659137 1 As dzz - 24 -0.345260 1 As dxx 21 -0.236009 1 As dyy - 23 0.154881 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 5.099452D-01 - MO Center= -4.8D-16, -3.3D-16, -9.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.702656 1 As dxz 25 0.441154 1 As dxy - 20 -0.400082 1 As dxz 28 0.179761 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 5.099452D-01 - MO Center= -7.3D-17, -3.5D-17, -1.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.961008 1 As dxx 29 -0.779006 1 As dzz - 18 -0.225813 1 As dxx 23 0.183047 1 As dzz - 27 -0.182002 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.402454D+00 - MO Center= 3.2D-17, 1.2D-17, -3.8D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.362465 1 As s 24 -1.807169 1 As dxx - 27 -1.807169 1 As dyy 29 -1.807169 1 As dzz - 4 0.832836 1 As s 3 -0.601671 1 As s - 2 0.184384 1 As s 18 -0.154375 1 As dxx - 21 -0.154375 1 As dyy 23 -0.154375 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.028912D+01 - MO Center= -4.8D-17, -8.5D-18, -6.8D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.735782 1 As pz 6 0.666443 1 As px - - Vector 6 Occ=1.000000D+00 E=-8.118042D+00 - MO Center= 4.6D-17, 1.4D-17, -1.8D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.171097 1 As s 2 -0.484122 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.967515D+00 - MO Center= -4.4D-16, -3.7D-17, -2.9D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.967824 1 As px 6 0.386999 1 As px - 11 -0.376747 1 As pz 10 -0.314884 1 As py - 8 -0.150648 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.967515D+00 - MO Center= -1.7D-16, 4.0D-16, -1.2D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.806778 1 As py 11 0.548126 1 As pz - 9 0.475857 1 As px 7 0.322602 1 As py - 8 0.219177 1 As pz 6 0.190279 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.967515D+00 - MO Center= 3.5D-16, -2.9D-16, 1.7D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.857550 1 As pz 10 -0.654011 1 As py - 8 0.342905 1 As pz 7 -0.261516 1 As py - - Vector 10 Occ=1.000000D+00 E=-2.184600D+00 - MO Center= -3.3D-17, 7.4D-17, 1.0D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.553380 1 As dyz 19 -0.592924 1 As dxy - 20 -0.375782 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-2.184600D+00 - MO Center= 6.6D-17, -7.4D-17, 1.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.569493 1 As dxy 22 0.667369 1 As dyz - 20 0.196081 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-2.184600D+00 - MO Center= -3.5D-16, -5.7D-17, 2.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.634453 1 As dxz 19 -0.359053 1 As dxy - 22 0.299577 1 As dyz 21 0.159137 1 As dyy - - Vector 13 Occ=1.000000D+00 E=-2.184600D+00 - MO Center= -2.9D-17, -8.6D-17, 2.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.946366 1 As dzz 18 -0.706503 1 As dxx - 21 -0.239863 1 As dyy 20 0.186202 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-2.184600D+00 - MO Center= 2.3D-16, -3.5D-16, 9.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.942004 1 As dyy 18 -0.697818 1 As dxx - 20 -0.291131 1 As dxz 23 -0.244186 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-6.280129D-01 - MO Center= 1.3D-16, 2.2D-16, -2.2D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.658675 1 As s 4 0.525333 1 As s - 3 -0.427341 1 As s - - Vector 16 Occ=0.000000D+00 E=-2.121508D-02 - MO Center= -5.3D-16, -1.6D-16, 9.3D-17, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.554381 1 As py 16 -0.547105 1 As py - 10 -0.244067 1 As py - - Vector 17 Occ=0.000000D+00 E=-2.121508D-02 - MO Center= -4.4D-16, 1.4D-16, -1.9D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.490844 1 As pz 17 -0.484402 1 As pz - 12 0.271356 1 As px 15 -0.267795 1 As px - 11 -0.216095 1 As pz - - Vector 18 Occ=0.000000D+00 E=-2.121508D-02 - MO Center= -1.1D-15, -1.2D-15, 1.5D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.502911 1 As px 15 -0.496311 1 As px - 14 -0.258673 1 As pz 17 0.255278 1 As pz - 9 -0.221408 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.888005D-01 - MO Center= 1.7D-15, -1.2D-15, -6.0D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.140244 1 As s 4 -1.766512 1 As s - 24 -0.621044 1 As dxx 27 -0.621044 1 As dyy - 29 -0.621044 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 4.118417D-01 - MO Center= 2.4D-16, 8.5D-16, -1.2D-17, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.263290 1 As py 16 1.180588 1 As py - 10 -0.365538 1 As py 12 0.167764 1 As px - 15 0.156782 1 As px - - Vector 21 Occ=0.000000D+00 E= 4.118417D-01 - MO Center= 3.2D-17, 4.9D-17, 5.5D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.267740 1 As pz 17 1.184746 1 As pz - 11 -0.366826 1 As pz - - Vector 22 Occ=0.000000D+00 E= 4.118417D-01 - MO Center= -1.1D-15, 7.8D-16, -2.5D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.257894 1 As px 15 1.175545 1 As px - 9 -0.363977 1 As px 13 -0.162861 1 As py - 16 -0.152199 1 As py - - Vector 23 Occ=0.000000D+00 E= 6.326138D-01 - MO Center= -3.3D-17, -1.7D-16, 6.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.723735 1 As dyz 22 -0.392415 1 As dyz - 25 0.288666 1 As dxy 26 -0.235022 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 6.326138D-01 - MO Center= 1.2D-15, 7.3D-16, -1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.466115 1 As dxz 25 -0.765533 1 As dxy - 28 0.371174 1 As dyz 20 -0.333766 1 As dxz - 27 0.277471 1 As dyy 29 -0.220872 1 As dzz - 19 0.174276 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 6.326138D-01 - MO Center= 1.1D-16, -2.5D-16, 1.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.805664 1 As dzz 26 0.753818 1 As dxz - 27 -0.733338 1 As dyy 25 0.412234 1 As dxy - 23 -0.183413 1 As dzz 20 -0.171609 1 As dxz - 21 0.166947 1 As dyy - - Vector 26 Occ=0.000000D+00 E= 6.326138D-01 - MO Center= 6.8D-16, -6.3D-18, -1.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.003379 1 As dxx 29 -0.520056 1 As dzz - 27 -0.483323 1 As dyy 25 0.234308 1 As dxy - 26 0.232501 1 As dxz 18 -0.228423 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 6.326138D-01 - MO Center= 4.6D-16, -3.7D-16, -2.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.495678 1 As dxy 26 0.551573 1 As dxz - 27 0.434997 1 As dyy 19 -0.340497 1 As dxy - 29 -0.266458 1 As dzz 24 -0.168539 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.513633D+00 - MO Center= -3.6D-17, -3.5D-18, 7.5D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.370864 1 As s 24 -1.807731 1 As dxx - 27 -1.807731 1 As dyy 29 -1.807731 1 As dzz - 4 0.805490 1 As s 3 -0.617419 1 As s - 2 0.179564 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 9 8 7 11 - overlap 1.000 1.000 0.729 0.990 0.726 1.000 0.688 0.796 0.814 0.997 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 14 13 15 18 16 16 19 22 - overlap 0.989 0.972 0.911 0.919 0.998 0.747 0.674 0.700 0.998 0.797 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 20 23 27 25 24 26 28 29 - overlap 0.796 0.972 0.873 0.655 0.803 0.718 0.926 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7536 (Exact = 3.7500) - - - Task times cpu: 8.6s wall: 8.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-2X Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 427.4 - Time prior to 1st pass: 427.4 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.6599476661 -2.24D+03 1.30D-02 2.45D-02 428.8 - 4.12D-03 7.23D-03 - d= 0,ls=0.0,diis 2 -2235.6805540712 -2.06D-02 2.74D-03 2.22D-03 430.1 - 2.92D-03 1.15D-03 - d= 0,ls=0.0,diis 3 -2235.6822273413 -1.67D-03 1.79D-03 2.30D-04 431.5 - 1.38D-03 1.16D-04 - d= 0,ls=0.0,diis 4 -2235.6825319097 -3.05D-04 2.42D-04 2.82D-06 432.8 - 1.90D-04 6.51D-06 - d= 0,ls=0.0,diis 5 -2235.6825379937 -6.08D-06 2.07D-05 5.03D-08 434.1 - 2.56D-05 1.22D-07 - d= 0,ls=0.0,diis 6 -2235.6825380747 -8.10D-08 2.75D-06 1.71D-09 435.5 - 2.52D-06 3.07D-10 - - - Total DFT energy = -2235.682538074730 - One electron energy = -3112.751989326270 - Coulomb energy = 960.351818881550 - Exchange-Corr. energy = -83.282367630009 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000008591 - - Total iterative time = 8.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.031645D+01 - MO Center= -1.9D-17, -2.8D-17, -2.6D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.709209 1 As pz 7 0.665390 1 As py - 6 0.199921 1 As px - - Vector 6 Occ=1.000000D+00 E=-8.133622D+00 - MO Center= -1.3D-16, 2.8D-17, 3.0D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.164822 1 As s 2 -0.485403 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.989447D+00 - MO Center= 2.1D-17, 1.2D-16, -2.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.080948 1 As py 7 0.432406 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.989447D+00 - MO Center= -4.6D-17, -6.6D-17, 8.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.070032 1 As pz 8 0.428039 1 As pz - 9 0.168548 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.989447D+00 - MO Center= -8.8D-17, 2.9D-16, -3.1D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.070971 1 As px 6 0.428414 1 As px - 11 -0.163880 1 As pz - - Vector 10 Occ=1.000000D+00 E=-2.197065D+00 - MO Center= -1.2D-16, -8.2D-17, 2.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -0.901786 1 As dxz 18 0.840820 1 As dxx - 21 -0.476511 1 As dyy 23 -0.364309 1 As dzz - - Vector 11 Occ=1.000000D+00 E=-2.197065D+00 - MO Center= 6.3D-17, 4.7D-18, 5.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.439182 1 As dxz 18 0.508204 1 As dxx - 22 0.327785 1 As dyz 21 -0.269513 1 As dyy - 23 -0.238691 1 As dzz - - Vector 12 Occ=1.000000D+00 E=-2.197065D+00 - MO Center= -5.8D-18, 7.4D-17, 1.0D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.604115 1 As dyz 19 -0.390395 1 As dxy - 23 0.253376 1 As dzz 20 -0.202252 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-2.197065D+00 - MO Center= 6.3D-18, -7.1D-18, -1.3D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.856022 1 As dzz 21 0.821306 1 As dyy - 22 0.355829 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-2.197065D+00 - MO Center= -7.7D-17, -9.8D-17, -4.5D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.667889 1 As dxy 22 0.386214 1 As dyz - 20 -0.169773 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-8.328284D-01 - MO Center= 6.4D-16, 1.1D-16, 1.0D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.613479 1 As s 5 0.443291 1 As s - 3 -0.399651 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.838194D-01 - MO Center= 1.9D-16, -3.0D-16, 1.2D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.778393 1 As py 12 0.337603 1 As px - 10 -0.301079 1 As py 16 -0.247853 1 As py - - Vector 17 Occ=1.000000D+00 E=-3.838194D-01 - MO Center= -6.9D-17, 2.5D-16, 2.7D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.760133 1 As px 13 -0.302729 1 As py - 9 -0.294016 1 As px 14 0.240860 1 As pz - 15 -0.242039 1 As px - - Vector 18 Occ=1.000000D+00 E=-3.838194D-01 - MO Center= 2.2D-16, 4.6D-17, 3.2D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.813547 1 As pz 11 -0.314676 1 As pz - 17 -0.259047 1 As pz 12 -0.188898 1 As px - 13 0.172971 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.888625D-01 - MO Center= 3.5D-15, 1.1D-15, -3.8D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.126283 1 As s 4 -1.749672 1 As s - 24 -0.597487 1 As dxx 27 -0.597487 1 As dyy - 29 -0.597487 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.078594D-01 - MO Center= 1.6D-16, -4.9D-16, 1.3D-17, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.240002 1 As py 13 1.063868 1 As py - 15 -0.337991 1 As px 12 -0.289982 1 As px - 10 -0.287797 1 As py - - Vector 21 Occ=0.000000D+00 E= 3.078594D-01 - MO Center= -1.7D-15, -5.2D-16, -6.2D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.133754 1 As px 12 0.972712 1 As px - 17 0.503263 1 As pz 14 0.431778 1 As pz - 16 0.354836 1 As py 13 0.304434 1 As py - 9 -0.263137 1 As px - - Vector 22 Occ=0.000000D+00 E= 3.078594D-01 - MO Center= -1.9D-15, -1.5D-16, 4.4D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.182612 1 As pz 14 1.014630 1 As pz - 15 -0.514727 1 As px 12 -0.441614 1 As px - 11 -0.274477 1 As pz - - Vector 23 Occ=0.000000D+00 E= 5.096024D-01 - MO Center= 8.2D-18, 3.0D-17, -2.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.922166 1 As dzz 27 -0.759089 1 As dyy - 28 -0.456897 1 As dyz 23 -0.216643 1 As dzz - 21 0.178332 1 As dyy 24 -0.163077 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 5.096024D-01 - MO Center= 2.0D-16, -1.8D-16, -9.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.004300 1 As dxx 27 -0.616994 1 As dyy - 29 -0.387305 1 As dzz 18 -0.235939 1 As dxx - 28 -0.224870 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 5.096024D-01 - MO Center= 9.3D-17, 2.9D-17, -4.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.573521 1 As dyz 25 -0.496325 1 As dxy - 26 0.465672 1 As dxz 22 -0.369665 1 As dyz - 27 -0.247000 1 As dyy 29 0.167847 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 5.096024D-01 - MO Center= -1.1D-16, 1.8D-16, -1.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.239226 1 As dxy 26 -1.060131 1 As dxz - 28 0.628279 1 As dyz 19 -0.291130 1 As dxy - 20 0.249055 1 As dxz 27 -0.153904 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 5.096024D-01 - MO Center= -2.8D-16, 5.2D-17, 8.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.331964 1 As dxz 25 1.160799 1 As dxy - 20 -0.312917 1 As dxz 19 -0.272705 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.413580D+00 - MO Center= 3.6D-17, 2.8D-17, 2.9D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.419875 1 As s 24 -1.817442 1 As dxx - 27 -1.817442 1 As dyy 29 -1.817442 1 As dzz - 4 0.797392 1 As s 3 -0.611600 1 As s - 2 0.181271 1 As s 18 -0.150982 1 As dxx - 21 -0.150982 1 As dyy 23 -0.150982 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.030643D+01 - MO Center= -2.5D-17, -1.3D-17, -2.4D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.762162 1 As py 6 0.479169 1 As px - 8 0.418475 1 As pz - - Vector 6 Occ=1.000000D+00 E=-8.117629D+00 - MO Center= 3.5D-18, -1.3D-17, -6.9D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.162941 1 As s 2 -0.485446 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.967672D+00 - MO Center= -4.6D-17, -3.4D-16, -1.4D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.891127 1 As py 9 -0.443856 1 As px - 11 0.432540 1 As pz 7 0.356557 1 As py - 6 -0.177595 1 As px 8 0.173068 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.967672D+00 - MO Center= 1.6D-17, 2.1D-16, 2.1D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.703184 1 As px 10 0.617291 1 As py - 11 -0.550172 1 As pz 6 0.281358 1 As px - 7 0.246990 1 As py 8 -0.220135 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.967672D+00 - MO Center= 1.5D-17, -2.5D-17, 1.7D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.829714 1 As pz 9 0.697660 1 As px - 8 0.331985 1 As pz 6 0.279147 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.183369D+00 - MO Center= -1.0D-17, 1.3D-17, 5.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.453046 1 As dxz 22 -0.900175 1 As dyz - 19 0.220890 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-2.183369D+00 - MO Center= 5.0D-17, 1.6D-16, -1.5D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.981818 1 As dxx 23 -0.505924 1 As dzz - 21 -0.475894 1 As dyy 22 0.209518 1 As dyz - 20 0.186765 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-2.183369D+00 - MO Center= -6.7D-17, -9.3D-17, 1.4D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.454795 1 As dyz 20 0.875076 1 As dxz - 18 -0.161199 1 As dxx - - Vector 13 Occ=1.000000D+00 E=-2.183369D+00 - MO Center= -7.8D-18, -9.1D-17, -2.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.866591 1 As dyy 23 -0.855504 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-2.183369D+00 - MO Center= -2.6D-17, -5.2D-17, 6.4D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.706269 1 As dxy 20 -0.241540 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-5.910120D-01 - MO Center= -2.9D-17, 1.3D-16, -1.2D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.594911 1 As s 4 0.553045 1 As s - 3 -0.421714 1 As s - - Vector 16 Occ=0.000000D+00 E=-2.072615D-02 - MO Center= -1.5D-16, -3.3D-16, 1.6D-16, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.619824 1 As py 13 -0.340431 1 As py - 15 0.340064 1 As px 12 -0.186776 1 As px - 10 0.171794 1 As py - - Vector 17 Occ=0.000000D+00 E=-2.072615D-02 - MO Center= 5.6D-16, -2.3D-16, -4.1D-17, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.626694 1 As px 16 -0.351651 1 As py - 12 -0.344204 1 As px 13 0.193140 1 As py - 9 0.173698 1 As px - - Vector 18 Occ=0.000000D+00 E=-2.072615D-02 - MO Center= 1.5D-16, 2.1D-16, 2.1D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.706054 1 As pz 14 -0.387792 1 As pz - 11 0.195694 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.184748D-01 - MO Center= 1.9D-15, 6.5D-16, -2.4D-17, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.359799 1 As s 4 -1.701286 1 As s - 24 -0.735821 1 As dxx 27 -0.735821 1 As dyy - 29 -0.735821 1 As dzz 3 -0.154818 1 As s - - Vector 20 Occ=0.000000D+00 E= 3.206476D-01 - MO Center= -3.6D-16, -1.3D-15, -3.7D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.275946 1 As py 16 1.051722 1 As py - 10 -0.379926 1 As py 14 0.313279 1 As pz - 12 0.265321 1 As px 17 0.258226 1 As pz - 15 0.218696 1 As px - - Vector 21 Occ=0.000000D+00 E= 3.206476D-01 - MO Center= -1.1D-15, 4.7D-17, 6.8D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.152197 1 As px 15 0.949720 1 As px - 14 -0.681013 1 As pz 17 -0.561338 1 As pz - 9 -0.343079 1 As px 11 0.202779 1 As pz - - Vector 22 Occ=0.000000D+00 E= 3.206476D-01 - MO Center= -1.0D-15, 5.2D-16, -1.5D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.111150 1 As pz 17 0.915885 1 As pz - 12 0.631366 1 As px 15 0.520415 1 As px - 13 -0.404104 1 As py 16 -0.333090 1 As py - 11 -0.330856 1 As pz 9 -0.187996 1 As px - - Vector 23 Occ=0.000000D+00 E= 5.940359D-01 - MO Center= -8.2D-17, -4.7D-17, 3.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.999015 1 As dzz 24 -0.628212 1 As dxx - 27 -0.370803 1 As dyy 25 0.242600 1 As dxy - 23 -0.225091 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 5.940359D-01 - MO Center= 1.6D-17, -1.1D-16, 2.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.740292 1 As dyz 22 -0.392110 1 As dyz - 25 0.269100 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 5.940359D-01 - MO Center= 2.3D-16, 2.1D-16, -3.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.694973 1 As dxy 19 -0.381900 1 As dxy - 26 -0.355697 1 As dxz 28 -0.289857 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 5.940359D-01 - MO Center= 2.8D-16, 4.2D-17, 2.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.729538 1 As dxz 20 -0.389687 1 As dxz - 25 0.354933 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 5.940359D-01 - MO Center= -2.3D-16, 2.2D-16, 5.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.945279 1 As dyy 24 -0.800837 1 As dxx - 21 -0.212984 1 As dyy 18 0.180439 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.370191D+00 - MO Center= -2.7D-17, -9.2D-17, -9.6D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.179005 1 As s 24 -1.775247 1 As dxx - 27 -1.775247 1 As dyy 29 -1.775247 1 As dzz - 4 0.942148 1 As s 3 -0.548113 1 As s - 2 0.195898 1 As s 18 -0.175449 1 As dxx - 21 -0.175449 1 As dyy 23 -0.175449 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 9 8 11 - overlap 1.000 1.000 0.968 0.940 0.913 1.000 0.765 0.850 0.679 0.779 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 0.619 0.729 0.967 0.977 0.999 0.925 0.872 0.871 0.996 0.786 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 21 23 27 24 25 26 28 29 - overlap 0.610 0.753 0.817 0.844 0.805 0.719 0.867 0.997 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7520 (Exact = 3.7500) - - - Task times cpu: 8.6s wall: 8.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-HF Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 436.1 - Time prior to 1st pass: 436.1 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.8734861391 -2.24D+03 1.41D-02 3.08D-02 437.4 - 1.14D-02 2.48D-02 - d= 0,ls=0.0,diis 2 -2235.9007771524 -2.73D-02 3.00D-03 2.82D-03 438.8 - 2.24D-03 2.90D-03 - d= 0,ls=0.0,diis 3 -2235.9025199063 -1.74D-03 2.08D-03 3.88D-04 440.1 - 1.30D-03 2.03D-04 - d= 0,ls=0.0,diis 4 -2235.9030109542 -4.91D-04 5.08D-04 1.13D-05 441.5 - 1.08D-03 7.88D-05 - d= 0,ls=0.0,diis 5 -2235.9030808029 -6.98D-05 1.86D-04 8.91D-07 442.8 - 4.36D-04 1.43D-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -2235.9030894586 -8.66D-06 1.88D-05 1.03D-07 444.1 - 5.89D-05 1.01D-07 - d= 0,ls=0.0,diis 7 -2235.9030895917 -1.33D-07 1.65D-06 1.07D-09 445.5 - 5.60D-06 2.86D-09 - - - Total DFT energy = -2235.903089591684 - One electron energy = -3112.986370030751 - Coulomb energy = 960.594192204439 - Exchange-Corr. energy = -83.510911765371 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000007596 - - Total iterative time = 9.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.034702D+01 - MO Center= 1.6D-17, 8.3D-18, -2.2D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.763348 1 As px 7 0.535691 1 As py - 8 0.340422 1 As pz - - Vector 6 Occ=1.000000D+00 E=-8.133483D+00 - MO Center= 1.9D-16, -2.3D-17, 1.3D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.157579 1 As s 2 -0.486053 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.993230D+00 - MO Center= 1.5D-16, 1.6D-16, -5.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.046007 1 As pz 8 0.418609 1 As pz - 9 -0.258991 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.993230D+00 - MO Center= -2.8D-16, -1.0D-16, 1.9D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.872428 1 As px 10 -0.578101 1 As py - 6 0.349143 1 As px 11 0.287030 1 As pz - 7 -0.231354 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.993230D+00 - MO Center= -8.2D-17, -4.0D-16, 3.8D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.909399 1 As py 9 0.591194 1 As px - 7 0.363938 1 As py 6 0.236594 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.204428D+00 - MO Center= 4.2D-17, -2.1D-17, -6.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.641422 1 As dxz 22 -0.462774 1 As dyz - 19 0.221037 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-2.204428D+00 - MO Center= -6.7D-18, -7.6D-17, 2.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.597145 1 As dyz 19 0.501234 1 As dxy - 20 0.384612 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-2.204428D+00 - MO Center= -2.4D-17, -1.8D-16, 3.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.626576 1 As dxy 22 -0.431468 1 As dyz - 20 -0.340832 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-2.204428D+00 - MO Center= 4.8D-17, 9.0D-17, -2.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.968276 1 As dzz 21 -0.670635 1 As dyy - 18 -0.297641 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-2.204428D+00 - MO Center= -1.4D-16, 7.6D-17, -5.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.945393 1 As dxx 21 -0.729370 1 As dyy - 23 -0.216023 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-8.415161D-01 - MO Center= 4.6D-16, -4.9D-16, 3.8D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.615350 1 As s 5 0.453952 1 As s - 3 -0.415273 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.881638D-01 - MO Center= 1.5D-15, 5.2D-16, -1.2D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.786431 1 As pz 12 -0.340307 1 As px - 11 -0.303535 1 As pz 17 -0.231723 1 As pz - - Vector 17 Occ=1.000000D+00 E=-3.881638D-01 - MO Center= -1.1D-15, 2.1D-16, 7.0D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.779572 1 As px 9 -0.300888 1 As px - 14 0.298821 1 As pz 13 -0.232788 1 As py - 15 -0.229702 1 As px - - Vector 18 Occ=1.000000D+00 E=-3.881638D-01 - MO Center= 2.9D-16, -4.0D-16, 1.5D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.824677 1 As py 10 -0.318297 1 As py - 16 -0.242993 1 As py 14 0.208443 1 As pz - 12 0.166358 1 As px - - Vector 19 Occ=0.000000D+00 E= 3.113295D-01 - MO Center= 1.2D-14, -5.9D-15, 5.3D-14, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 2.995252 1 As s 4 -1.778717 1 As s - 24 -0.528038 1 As dxx 27 -0.528038 1 As dyy - 29 -0.528038 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.276376D-01 - MO Center= 2.3D-15, -1.1D-14, -4.8D-14, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.260622 1 As pz 14 1.068293 1 As pz - 11 -0.288508 1 As pz 16 0.282211 1 As py - 13 0.239155 1 As py - - Vector 21 Occ=0.000000D+00 E= 3.276376D-01 - MO Center= -1.1D-14, 1.9D-14, -4.9D-15, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.094546 1 As py 13 0.927555 1 As py - 15 -0.630767 1 As px 12 -0.534534 1 As px - 17 -0.277895 1 As pz 10 -0.250499 1 As py - 14 -0.235497 1 As pz - - Vector 22 Occ=0.000000D+00 E= 3.276376D-01 - MO Center= -4.1D-15, -2.2D-15, -8.1D-17, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.127361 1 As px 12 0.955364 1 As px - 16 0.628848 1 As py 13 0.532907 1 As py - 9 -0.258009 1 As px - - Vector 23 Occ=0.000000D+00 E= 5.118728D-01 - MO Center= -5.1D-16, -3.6D-16, -7.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.137861 1 As dxy 26 0.904772 1 As dxz - 28 0.899046 1 As dyz 19 -0.268317 1 As dxy - 24 -0.260420 1 As dxx 20 -0.213352 1 As dxz - 22 -0.212002 1 As dyz 27 0.164855 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 5.118728D-01 - MO Center= 8.1D-16, 5.6D-16, -6.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.338196 1 As dxy 28 -0.871303 1 As dyz - 26 -0.749556 1 As dxz 19 -0.315557 1 As dxy - 22 0.205460 1 As dyz 20 0.176751 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 5.118728D-01 - MO Center= 7.0D-17, -9.7D-17, -1.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.286015 1 As dxz 28 -1.212332 1 As dyz - 20 -0.303253 1 As dxz 22 0.285878 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 5.118728D-01 - MO Center= 1.9D-16, 4.4D-16, -1.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.976083 1 As dxx 29 -0.613122 1 As dzz - 27 -0.362961 1 As dyy 26 0.304360 1 As dxz - 28 0.284904 1 As dyz 18 -0.230168 1 As dxx - 25 0.187829 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 5.118728D-01 - MO Center= -5.6D-17, 2.7D-16, -1.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.939308 1 As dyy 29 -0.810245 1 As dzz - 21 -0.221496 1 As dyy 23 0.191062 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.423871D+00 - MO Center= 6.1D-17, -7.8D-17, 2.7D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.530727 1 As s 24 -1.836993 1 As dxx - 27 -1.836993 1 As dyy 29 -1.836993 1 As dzz - 4 0.723713 1 As s 3 -0.625701 1 As s - 2 0.174685 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.033663D+01 - MO Center= 2.8D-17, 4.1D-17, -2.4D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.756828 1 As pz 7 -0.495421 1 As py - 6 -0.408943 1 As px - - Vector 6 Occ=1.000000D+00 E=-8.117692D+00 - MO Center= -8.1D-17, 1.4D-16, 1.5D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.155660 1 As s 2 -0.486155 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.971816D+00 - MO Center= 6.8D-17, -3.1D-16, -1.9D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.839105 1 As py 9 -0.504620 1 As px - 11 0.467981 1 As pz 7 0.335879 1 As py - 6 -0.201991 1 As px 8 0.187325 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.971816D+00 - MO Center= -2.3D-16, 1.3D-16, 6.7D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.853378 1 As px 10 0.634304 1 As py - 6 0.341592 1 As px 7 0.253901 1 As py - 11 -0.217136 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.971816D+00 - MO Center= -8.1D-17, 1.2D-16, -6.5D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.954772 1 As pz 9 0.441416 1 As px - 8 0.382179 1 As pz 10 -0.267032 1 As py - 6 0.176691 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.186638D+00 - MO Center= 4.6D-17, -2.1D-17, -1.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.289473 1 As dyz 20 -1.079814 1 As dxz - 19 -0.351441 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-2.186638D+00 - MO Center= -1.1D-16, -1.0D-16, -1.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.327732 1 As dxz 22 1.096194 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-2.186638D+00 - MO Center= -7.4D-17, 6.7D-17, -2.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.625700 1 As dxy 22 0.331136 1 As dyz - 18 -0.223310 1 As dxx 21 0.205654 1 As dyy - 20 -0.192652 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-2.186638D+00 - MO Center= 9.1D-17, 6.8D-17, 5.2D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -0.846026 1 As dyy 18 0.816282 1 As dxx - 19 0.447252 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-2.186638D+00 - MO Center= -1.1D-16, 1.3D-17, 2.3D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.995105 1 As dzz 18 -0.518792 1 As dxx - 21 -0.476313 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-5.846216D-01 - MO Center= -1.7D-15, 1.8D-15, -1.0D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.564885 1 As s 3 -0.429229 1 As s - 5 0.345941 1 As s - - Vector 16 Occ=0.000000D+00 E=-5.935765D-02 - MO Center= 1.5D-14, 1.3D-15, 1.5D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.661273 1 As px 17 0.640619 1 As pz - - Vector 17 Occ=0.000000D+00 E=-5.935765D-02 - MO Center= -1.1D-14, -6.7D-15, 1.2D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.627221 1 As pz 15 0.572358 1 As px - 16 0.361709 1 As py - - Vector 18 Occ=0.000000D+00 E=-5.935765D-02 - MO Center= -4.7D-16, 1.4D-15, 6.9D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.846665 1 As py 15 -0.294885 1 As px - 17 0.219168 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.005424D-01 - MO Center= 1.0D-14, -1.3D-14, 1.1D-13, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.569572 1 As s 4 -1.613834 1 As s - 24 -0.844473 1 As dxx 27 -0.844473 1 As dyy - 29 -0.844473 1 As dzz 3 -0.191653 1 As s - - Vector 20 Occ=0.000000D+00 E= 2.170489D-01 - MO Center= 4.7D-15, 8.2D-15, -1.1D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.206764 1 As py 16 0.816291 1 As py - 12 0.693135 1 As px 15 0.468857 1 As px - 10 -0.373690 1 As py 9 -0.214638 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.170489D-01 - MO Center= 5.0D-15, -5.0D-15, -1.2D-13, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.389966 1 As pz 17 0.940215 1 As pz - 11 -0.430421 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.170489D-01 - MO Center= -2.0D-14, 1.3D-14, -3.2D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.206218 1 As px 15 0.815922 1 As px - 13 -0.691241 1 As py 16 -0.467576 1 As py - 9 -0.373521 1 As px 10 0.214052 1 As py - - Vector 23 Occ=0.000000D+00 E= 5.261776D-01 - MO Center= -7.5D-17, -9.5D-16, 5.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.689096 1 As dxy 26 -0.416991 1 As dxz - 19 -0.379634 1 As dxy 29 0.165969 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 5.261776D-01 - MO Center= -8.0D-17, 1.4D-16, 9.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.752447 1 As dyz 22 -0.393872 1 As dyz - 25 -0.176686 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 5.261776D-01 - MO Center= -3.2D-15, 1.3D-16, 1.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.192965 1 As dxz 24 -0.744557 1 As dxx - 27 0.378072 1 As dyy 29 0.366485 1 As dzz - 20 -0.268126 1 As dxz 25 0.183890 1 As dxy - 18 0.167343 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 5.261776D-01 - MO Center= -4.0D-17, -6.2D-16, 5.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.914964 1 As dzz 27 -0.812562 1 As dyy - 25 -0.310518 1 As dxy 23 -0.205643 1 As dzz - 21 0.182628 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 5.261776D-01 - MO Center= 8.7D-16, 9.9D-17, 3.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.223325 1 As dxz 24 0.687687 1 As dxx - 27 -0.480093 1 As dyy 25 0.342259 1 As dxy - 20 -0.274949 1 As dxz 29 -0.207594 1 As dzz - 28 0.158059 1 As dyz 18 -0.154561 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.206866D+00 - MO Center= -8.2D-17, 1.5D-16, -1.1D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.002866 1 As s 24 -1.741121 1 As dxx - 27 -1.741121 1 As dyy 29 -1.741121 1 As dzz - 4 1.100892 1 As s 3 -0.462474 1 As s - 18 -0.222040 1 As dxx 21 -0.222040 1 As dyy - 23 -0.222040 1 As dzz 2 0.218982 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 9 9 8 10 - overlap 1.000 1.000 0.641 0.718 0.903 1.000 0.722 0.691 0.912 0.824 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 17 16 18 19 21 - overlap 0.750 0.880 0.968 0.949 0.999 0.768 0.723 0.726 0.985 0.823 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 20 25 23 24 27 26 28 29 - overlap 0.714 0.716 0.628 0.775 0.735 0.775 0.945 0.984 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7518 (Exact = 3.7500) - - - Task times cpu: 10.0s wall: 10.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M08-HX Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 446.1 - Time prior to 1st pass: 446.1 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2234.6113160658 -2.23D+03 1.27D-02 2.98D-02 447.3 - 3.88D-03 1.43D-02 - d= 0,ls=0.0,diis 2 -2234.6318487155 -2.05D-02 3.73D-03 2.96D-03 448.5 - 1.94D-03 1.17D-03 - d= 0,ls=0.0,diis 3 -2234.6339190425 -2.07D-03 1.76D-03 2.05D-04 449.7 - 1.30D-03 1.49D-04 - d= 0,ls=0.0,diis 4 -2234.6342177433 -2.99D-04 2.18D-04 4.15D-06 450.9 - 3.83D-04 7.42D-06 - d= 0,ls=0.0,diis 5 -2234.6342269269 -9.18D-06 3.36D-05 8.00D-08 452.1 - 2.63D-05 8.25D-08 - d= 0,ls=0.0,diis 6 -2234.6342270271 -1.00D-07 2.17D-06 9.15D-10 453.3 - 3.25D-06 4.74D-10 - - - Total DFT energy = -2234.634227027089 - One electron energy = -3112.317647348695 - Coulomb energy = 959.917610791293 - Exchange-Corr. energy = -82.234190469687 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000008999 - - Total iterative time = 7.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.030938D+01 - MO Center= 1.1D-17, -8.8D-18, -8.2D-19, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.894157 1 As py 6 0.406010 1 As px - - Vector 6 Occ=1.000000D+00 E=-8.184981D+00 - MO Center= -2.5D-16, -4.0D-17, -9.4D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.170388 1 As s 2 -0.485548 1 As s - - Vector 7 Occ=1.000000D+00 E=-6.018765D+00 - MO Center= 1.3D-17, 1.6D-16, 7.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.972207 1 As py 11 -0.485981 1 As pz - 7 0.388958 1 As py 8 -0.194430 1 As pz - - Vector 8 Occ=1.000000D+00 E=-6.018765D+00 - MO Center= 1.2D-16, 4.4D-17, -1.3D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.055012 1 As px 6 0.422086 1 As px - 11 -0.230096 1 As pz - - Vector 9 Occ=1.000000D+00 E=-6.018765D+00 - MO Center= -1.8D-17, -9.9D-17, 4.7D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.944624 1 As pz 10 0.469901 1 As py - 8 0.377923 1 As pz 9 0.261372 1 As px - 7 0.187997 1 As py - - Vector 10 Occ=1.000000D+00 E=-2.198174D+00 - MO Center= 3.1D-17, -5.7D-18, -6.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.355081 1 As dxz 22 -1.012429 1 As dyz - 21 0.152537 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-2.198174D+00 - MO Center= 8.4D-17, 1.9D-16, -7.8D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.272183 1 As dyz 20 0.783066 1 As dxz - 21 0.493169 1 As dyy 18 -0.264968 1 As dxx - 23 -0.228201 1 As dzz - - Vector 12 Occ=1.000000D+00 E=-2.198174D+00 - MO Center= 9.5D-17, 2.3D-17, 4.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.803573 1 As dyy 20 -0.710595 1 As dxz - 18 -0.653340 1 As dxx 22 -0.509303 1 As dyz - 23 -0.150233 1 As dzz - - Vector 13 Occ=1.000000D+00 E=-2.198174D+00 - MO Center= 2.5D-17, -8.2D-17, 1.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.704600 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-2.198174D+00 - MO Center= 8.3D-18, -4.6D-17, 6.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.950582 1 As dzz 18 -0.675999 1 As dxx - 21 -0.274583 1 As dyy 22 0.226053 1 As dyz - 19 0.183775 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-8.261494D-01 - MO Center= 5.7D-16, 6.6D-17, 2.9D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.570066 1 As s 3 -0.372744 1 As s - 5 0.358570 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.903979D-01 - MO Center= -7.8D-16, -7.8D-17, 3.7D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.832260 1 As pz 11 -0.320186 1 As pz - 17 -0.272909 1 As pz 13 -0.150747 1 As py - - Vector 17 Occ=1.000000D+00 E=-3.903979D-01 - MO Center= -3.2D-17, 4.9D-16, -1.4D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.824049 1 As px 9 -0.317027 1 As px - 15 -0.270217 1 As px 13 -0.197140 1 As py - - Vector 18 Occ=1.000000D+00 E=-3.903979D-01 - MO Center= 6.3D-17, 6.2D-17, 3.0D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.810321 1 As py 10 -0.311746 1 As py - 16 -0.265715 1 As py 12 0.190587 1 As px - 14 0.158950 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.827722D-01 - MO Center= 4.1D-16, -1.1D-16, -4.1D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.038805 1 As px 12 0.895523 1 As px - 17 -0.756882 1 As pz 14 -0.652485 1 As pz - 9 -0.241158 1 As px 11 0.175710 1 As pz - - Vector 20 Occ=0.000000D+00 E= 2.827722D-01 - MO Center= 1.2D-16, 2.2D-16, 3.6D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.043137 1 As pz 14 0.899257 1 As pz - 15 0.754739 1 As px 12 0.650638 1 As px - 11 -0.242164 1 As pz 9 -0.175212 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.827722D-01 - MO Center= 7.8D-16, 9.4D-15, -1.5D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.284001 1 As py 13 1.106899 1 As py - 10 -0.298080 1 As py - - Vector 22 Occ=0.000000D+00 E= 3.009789D-01 - MO Center= -1.8D-15, -9.3D-15, -1.9D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.292741 1 As s 4 -1.706496 1 As s - 24 -0.690347 1 As dxx 27 -0.690347 1 As dyy - 29 -0.690347 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.770812D-01 - MO Center= 4.7D-18, -3.6D-16, -4.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 1.002144 1 As dyy 29 -0.610526 1 As dzz - 24 -0.391618 1 As dxx 26 0.248428 1 As dxz - 21 -0.232950 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 4.770812D-01 - MO Center= 4.7D-16, -8.9D-16, 4.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.646995 1 As dxy 26 -0.571553 1 As dxz - 19 -0.382848 1 As dxy 28 -0.254973 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 4.770812D-01 - MO Center= 7.4D-16, 7.4D-17, 5.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.641051 1 As dxz 25 0.570867 1 As dxy - 20 -0.381466 1 As dxz 29 0.174125 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 4.770812D-01 - MO Center= -4.6D-16, -4.7D-16, -2.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.718790 1 As dyz 22 -0.399536 1 As dyz - 25 0.290528 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 4.770812D-01 - MO Center= 3.0D-16, 2.4D-17, -1.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.928499 1 As dxx 29 -0.785048 1 As dzz - 28 -0.301926 1 As dyz 18 -0.215832 1 As dxx - 26 0.203354 1 As dxz 23 0.182486 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.372715D+00 - MO Center= -1.9D-17, 1.3D-17, -9.3D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.278742 1 As s 24 -1.787526 1 As dxx - 27 -1.787526 1 As dyy 29 -1.787526 1 As dzz - 4 0.912854 1 As s 3 -0.593276 1 As s - 2 0.194200 1 As s 18 -0.161792 1 As dxx - 21 -0.161792 1 As dyy 23 -0.161792 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.029957D+01 - MO Center= 1.6D-17, -2.1D-17, -2.5D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.713225 1 As pz 6 -0.537112 1 As px - 7 0.433930 1 As py - - Vector 6 Occ=1.000000D+00 E=-8.168880D+00 - MO Center= -1.8D-17, 8.6D-17, -1.0D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.168273 1 As s 2 -0.485768 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.996925D+00 - MO Center= 1.1D-16, -1.7D-16, -8.8D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.935712 1 As px 10 0.455283 1 As py - 6 0.374423 1 As px 11 0.313880 1 As pz - 7 0.182181 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.996925D+00 - MO Center= 4.7D-17, -2.3D-16, 2.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.944427 1 As py 9 -0.513421 1 As px - 7 0.377911 1 As py 6 -0.205445 1 As px - 11 0.160673 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.996925D+00 - MO Center= 1.6D-17, -2.1D-17, 9.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.028116 1 As pz 8 0.411399 1 As pz - 10 -0.286591 1 As py 9 -0.205432 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.186020D+00 - MO Center= 8.6D-18, -7.9D-17, -4.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.700400 1 As dyz 20 -0.152355 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-2.186020D+00 - MO Center= -1.7D-16, 1.2D-16, 1.4D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.019966 1 As dxz 19 0.692446 1 As dxy - 21 0.652475 1 As dyy 18 -0.534886 1 As dxx - - Vector 12 Occ=1.000000D+00 E=-2.186020D+00 - MO Center= 3.7D-17, 1.1D-16, -9.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.385325 1 As dxy 20 -1.001878 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-2.186020D+00 - MO Center= -2.7D-18, 9.9D-17, 4.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.953632 1 As dxz 19 0.708363 1 As dxy - 18 0.625484 1 As dxx 21 -0.597627 1 As dyy - 22 0.260620 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-2.186020D+00 - MO Center= -5.9D-17, -3.2D-17, 6.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.980817 1 As dzz 18 -0.541740 1 As dxx - 21 -0.439078 1 As dyy 19 0.277457 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-5.812043D-01 - MO Center= 5.5D-16, 3.9D-16, -5.8D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.533235 1 As s 5 0.492122 1 As s - 3 -0.390826 1 As s - - Vector 16 Occ=0.000000D+00 E=-2.599984D-02 - MO Center= -4.6D-17, 4.2D-16, 1.0D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.646131 1 As py 17 0.334651 1 As pz - 13 -0.290725 1 As py 15 -0.225879 1 As px - 10 0.154361 1 As py 14 -0.150575 1 As pz - - Vector 17 Occ=0.000000D+00 E=-2.599984D-02 - MO Center= -5.5D-16, -5.4D-16, 4.5D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.718572 1 As px 12 -0.323319 1 As px - 16 0.253253 1 As py 9 0.171667 1 As px - - Vector 18 Occ=0.000000D+00 E=-2.599984D-02 - MO Center= -3.5D-17, -1.4D-16, 5.4D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.684464 1 As pz 16 -0.314445 1 As py - 14 -0.307972 1 As pz 11 0.163518 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.753330D-01 - MO Center= -2.8D-15, 2.0D-15, -1.6D-15, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.448552 1 As s 4 -1.665738 1 As s - 24 -0.785738 1 As dxx 27 -0.785738 1 As dyy - 29 -0.785738 1 As dzz 3 -0.151210 1 As s - - Vector 20 Occ=0.000000D+00 E= 2.918769D-01 - MO Center= 1.8D-16, 2.4D-16, 1.2D-15, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.348920 1 As pz 17 1.071450 1 As pz - 11 -0.401728 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.918769D-01 - MO Center= 7.7D-16, -3.1D-15, 1.8D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.316743 1 As py 16 1.045891 1 As py - 10 -0.392145 1 As py 12 -0.297074 1 As px - 15 -0.235966 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.918769D-01 - MO Center= 2.6D-15, 6.6D-16, -7.2D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.321494 1 As px 15 1.049665 1 As px - 9 -0.393560 1 As px 13 0.293820 1 As py - 16 0.233382 1 As py - - Vector 23 Occ=0.000000D+00 E= 5.898600D-01 - MO Center= -4.5D-17, -1.3D-16, 2.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.983309 1 As dzz 24 -0.495967 1 As dxx - 27 -0.487342 1 As dyy 25 0.470223 1 As dxy - 23 -0.219009 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 5.898600D-01 - MO Center= 2.6D-16, -1.5D-18, 1.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.240620 1 As dxz 25 -0.968639 1 As dxy - 27 -0.446036 1 As dyy 24 0.288737 1 As dxx - 20 -0.276319 1 As dxz 19 0.215742 1 As dxy - 28 -0.200902 1 As dyz 29 0.157298 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 5.898600D-01 - MO Center= 1.0D-16, 2.0D-16, 2.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.119445 1 As dxy 28 0.912977 1 As dyz - 26 0.867873 1 As dxz 24 0.304182 1 As dxx - 19 -0.249331 1 As dxy 29 -0.212116 1 As dzz - 22 -0.203344 1 As dyz 20 -0.193299 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 5.898600D-01 - MO Center= 4.6D-17, 2.8D-16, 1.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.472570 1 As dyz 25 -0.808922 1 As dxy - 26 -0.515052 1 As dxz 22 -0.327981 1 As dyz - 19 0.180169 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 5.898600D-01 - MO Center= -4.3D-16, 7.9D-17, 1.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.787933 1 As dxx 27 -0.764973 1 As dyy - 26 -0.757665 1 As dxz 28 -0.282360 1 As dyz - 25 0.254946 1 As dxy 18 -0.175494 1 As dxx - 21 0.170380 1 As dyy 20 0.168752 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.381687D+00 - MO Center= 4.5D-17, 2.1D-17, 2.2D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.104397 1 As s 24 -1.753760 1 As dxx - 27 -1.753760 1 As dyy 29 -1.753760 1 As dzz - 4 0.999792 1 As s 3 -0.561645 1 As s - 2 0.201231 1 As s 18 -0.169968 1 As dxx - 21 -0.169968 1 As dyy 23 -0.169968 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 8 7 9 11 - overlap 1.000 1.000 0.932 0.949 0.981 1.000 0.707 0.727 0.663 0.640 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 13 12 14 15 18 17 16 22 20 - overlap 0.745 0.846 0.820 0.969 1.000 0.870 0.772 0.760 0.728 0.747 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 19 27 24 25 26 23 28 29 - overlap 0.874 0.998 0.743 0.756 0.586 0.715 0.751 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7514 (Exact = 3.7500) - - - Task times cpu: 7.8s wall: 7.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M08-SO Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 453.9 - Time prior to 1st pass: 453.9 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2234.8203290943 -2.23D+03 1.30D-02 2.54D-02 455.1 - 3.31D-03 8.27D-03 - d= 0,ls=0.0,diis 2 -2234.8405963352 -2.03D-02 3.14D-03 2.57D-03 456.3 - 1.62D-03 8.88D-04 - d= 0,ls=0.0,diis 3 -2234.8421586199 -1.56D-03 1.74D-03 2.14D-04 457.5 - 1.20D-03 1.43D-04 - d= 0,ls=0.0,diis 4 -2234.8424403329 -2.82D-04 1.80D-04 2.19D-06 458.7 - 3.33D-04 8.53D-06 - d= 0,ls=0.0,diis 5 -2234.8424485918 -8.26D-06 4.16D-05 1.35D-07 459.9 - 6.04D-05 2.33D-07 - d= 0,ls=0.0,diis 6 -2234.8424488540 -2.62D-07 3.04D-06 2.15D-09 461.1 - 8.88D-07 1.30D-10 - - - Total DFT energy = -2234.842448854023 - One electron energy = -3112.621127156084 - Coulomb energy = 960.220515838434 - Exchange-Corr. energy = -82.441837536373 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000008789 - - Total iterative time = 7.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.032269D+01 - MO Center= -1.7D-17, -5.0D-17, -6.1D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.696121 1 As py 8 0.667953 1 As pz - 6 0.234201 1 As px - - Vector 6 Occ=1.000000D+00 E=-8.192790D+00 - MO Center= 1.5D-16, 1.2D-16, -4.8D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.166689 1 As s 2 -0.485520 1 As s - - Vector 7 Occ=1.000000D+00 E=-6.023580D+00 - MO Center= -1.0D-16, -4.5D-17, -5.1D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.941984 1 As py 11 0.533670 1 As pz - 7 0.376874 1 As py 8 0.213513 1 As pz - - Vector 8 Occ=1.000000D+00 E=-6.023580D+00 - MO Center= -5.4D-17, -9.1D-17, -3.1D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.945744 1 As pz 10 -0.528491 1 As py - 8 0.378378 1 As pz 7 -0.211441 1 As py - - Vector 9 Occ=1.000000D+00 E=-6.023580D+00 - MO Center= -9.4D-17, -2.6D-17, -1.1D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.079817 1 As px 6 0.432018 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.199237D+00 - MO Center= -9.0D-18, 1.5D-17, -3.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.634010 1 As dyz 18 0.291142 1 As dxx - 21 -0.240308 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-2.199237D+00 - MO Center= -6.7D-19, -1.8D-16, -6.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.871817 1 As dxx 21 -0.744291 1 As dyy - 22 -0.538654 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-2.199237D+00 - MO Center= -5.6D-18, 2.1D-17, 6.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.616931 1 As dxz 19 0.584727 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-2.199237D+00 - MO Center= 1.7D-16, -1.1D-16, 5.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.584689 1 As dxy 20 -0.574112 1 As dxz - 23 -0.186345 1 As dzz 21 0.155894 1 As dyy - - Vector 14 Occ=1.000000D+00 E=-2.199237D+00 - MO Center= 1.9D-17, 4.9D-17, 1.7D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.965971 1 As dzz 21 -0.592011 1 As dyy - 18 -0.373960 1 As dxx 19 0.323197 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-8.334014D-01 - MO Center= -5.9D-16, 3.4D-16, -2.4D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.590321 1 As s 3 -0.388244 1 As s - 5 0.388867 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.898475D-01 - MO Center= 8.3D-16, 1.7D-15, 6.3D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.807406 1 As pz 11 -0.311658 1 As pz - 17 -0.260813 1 As pz 12 -0.255512 1 As px - - Vector 17 Occ=1.000000D+00 E=-3.898475D-01 - MO Center= 1.1D-15, -2.3D-17, -9.1D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.764713 1 As px 13 0.304360 1 As py - 9 -0.295179 1 As px 15 -0.247022 1 As px - 14 0.213383 1 As pz - - Vector 18 Occ=1.000000D+00 E=-3.898475D-01 - MO Center= 4.7D-16, 3.3D-16, 1.6D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.790288 1 As py 10 -0.305051 1 As py - 12 -0.269965 1 As px 16 -0.255284 1 As py - 14 -0.159741 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.831222D-01 - MO Center= -3.6D-15, -3.6D-15, -5.6D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.285005 1 As pz 14 1.105054 1 As pz - 11 -0.298413 1 As pz - - Vector 20 Occ=0.000000D+00 E= 2.831222D-01 - MO Center= 2.5D-18, 1.1D-16, -4.9D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.282371 1 As py 13 1.102788 1 As py - 10 -0.297801 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.831222D-01 - MO Center= -5.6D-14, 5.1D-15, 3.2D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.282308 1 As px 12 1.102735 1 As px - 9 -0.297787 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.942842D-01 - MO Center= 5.9D-14, -1.8D-15, 5.3D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.238908 1 As s 4 -1.718047 1 As s - 24 -0.659712 1 As dxx 27 -0.659712 1 As dyy - 29 -0.659712 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.895743D-01 - MO Center= -8.2D-16, 3.3D-16, -1.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.930481 1 As dzz 24 -0.729067 1 As dxx - 25 0.501867 1 As dxy 23 -0.218149 1 As dzz - 27 -0.201414 1 As dyy 18 0.170928 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 4.895743D-01 - MO Center= -8.7D-16, -1.0D-15, 3.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.961585 1 As dxy 27 -0.696454 1 As dyy - 24 0.614467 1 As dxx 26 -0.535233 1 As dxz - 28 -0.424665 1 As dyz 19 -0.225441 1 As dxy - 21 0.163282 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 4.895743D-01 - MO Center= 3.1D-16, -8.8D-16, 1.7D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.321916 1 As dyz 26 0.917699 1 As dxz - 27 -0.404468 1 As dyy 22 -0.309920 1 As dyz - 24 0.299885 1 As dxx 20 -0.215152 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 4.895743D-01 - MO Center= 6.1D-16, -5.0D-16, -6.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.412307 1 As dxz 28 -0.997575 1 As dyz - 25 0.342448 1 As dxy 20 -0.331112 1 As dxz - 22 0.233879 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 4.895743D-01 - MO Center= -4.9D-16, 1.4D-16, 2.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.350842 1 As dxy 27 0.594136 1 As dyy - 28 0.454966 1 As dyz 29 -0.390307 1 As dzz - 19 -0.316702 1 As dxy 24 -0.203829 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.368527D+00 - MO Center= 3.2D-17, -5.8D-17, -2.5D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.329126 1 As s 24 -1.800382 1 As dxx - 27 -1.800382 1 As dyy 29 -1.800382 1 As dzz - 4 0.875976 1 As s 3 -0.588607 1 As s - 2 0.190645 1 As s 18 -0.163769 1 As dxx - 21 -0.163769 1 As dyy 23 -0.163769 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.031279D+01 - MO Center= -8.5D-18, 2.3D-17, -8.9D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.928099 1 As pz 7 -0.315924 1 As py - 6 0.156048 1 As px - - Vector 6 Occ=1.000000D+00 E=-8.176703D+00 - MO Center= -6.9D-17, 5.3D-17, -6.3D-18, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.164604 1 As s 2 -0.485742 1 As s - - Vector 7 Occ=1.000000D+00 E=-6.001451D+00 - MO Center= -1.8D-16, -3.8D-16, -2.8D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.076928 1 As py 7 0.430942 1 As py - - Vector 8 Occ=1.000000D+00 E=-6.001451D+00 - MO Center= -9.1D-17, -4.5D-17, -4.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.057641 1 As pz 8 0.423224 1 As pz - 9 -0.233785 1 As px - - Vector 9 Occ=1.000000D+00 E=-6.001451D+00 - MO Center= -1.2D-16, 2.4D-16, -3.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.052587 1 As px 6 0.421201 1 As px - 11 0.241515 1 As pz - - Vector 10 Occ=1.000000D+00 E=-2.186961D+00 - MO Center= 1.4D-16, 1.1D-16, -1.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.929140 1 As dyy 18 -0.771625 1 As dxx - 23 -0.157515 1 As dzz - - Vector 11 Occ=1.000000D+00 E=-2.186961D+00 - MO Center= -2.4D-17, -1.8D-17, 2.0D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.689469 1 As dyz 20 -0.250002 1 As dxz - 19 -0.237113 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-2.186961D+00 - MO Center= 9.7D-17, -3.6D-17, 1.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.624471 1 As dxz 19 -0.517067 1 As dxy - 22 0.166798 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-2.186961D+00 - MO Center= 2.1D-18, -5.0D-17, -1.5D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.048953 1 As dxy 23 0.727956 1 As dzz - 20 0.460555 1 As dxz 18 -0.447988 1 As dxx - 21 -0.279968 1 As dyy 22 0.210698 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-2.186961D+00 - MO Center= 6.8D-17, -4.6D-17, 1.8D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.245268 1 As dxy 23 -0.652836 1 As dzz - 18 0.430709 1 As dxx 20 0.238162 1 As dxz - 21 0.222127 1 As dyy 22 0.212817 1 As dyz - - Vector 15 Occ=1.000000D+00 E=-5.870593D-01 - MO Center= -8.6D-16, -4.0D-16, -2.8D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.575652 1 As s 5 0.482552 1 As s - 3 -0.405863 1 As s - - Vector 16 Occ=0.000000D+00 E=-4.974098D-03 - MO Center= 7.8D-16, -2.1D-15, 2.7D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.539281 1 As py 15 -0.382988 1 As px - 13 -0.327678 1 As py 12 0.232711 1 As px - 17 -0.217559 1 As pz 10 0.160110 1 As py - - Vector 17 Occ=0.000000D+00 E=-4.974098D-03 - MO Center= -6.4D-16, 1.7D-18, -3.9D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.484271 1 As pz 16 0.404488 1 As py - 14 -0.294253 1 As pz 15 0.294461 1 As px - 13 -0.245775 1 As py 12 -0.178920 1 As px - - Vector 18 Occ=0.000000D+00 E=-4.974098D-03 - MO Center= 8.6D-17, 2.9D-16, -1.1D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.501447 1 As px 17 -0.450539 1 As pz - 12 -0.304689 1 As px 14 0.273757 1 As pz - 16 0.174361 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.983221D-01 - MO Center= -3.0D-14, -7.4D-15, -1.5D-14, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.361496 1 As s 4 -1.686814 1 As s - 24 -0.731488 1 As dxx 27 -0.731488 1 As dyy - 29 -0.731488 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.136526D-01 - MO Center= -2.0D-16, -1.8D-15, 1.4D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.320838 1 As pz 17 1.110374 1 As pz - 11 -0.390165 1 As pz 13 -0.170390 1 As py - - Vector 21 Occ=0.000000D+00 E= 3.136526D-01 - MO Center= -6.3D-16, 4.4D-15, 7.5D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.308205 1 As py 16 1.099754 1 As py - 10 -0.386433 1 As py 12 -0.185044 1 As px - 14 0.167562 1 As pz 15 -0.155558 1 As px - - Vector 22 Occ=0.000000D+00 E= 3.136526D-01 - MO Center= 3.2D-14, 4.0D-15, 3.7D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.318865 1 As px 15 1.108715 1 As px - 9 -0.389582 1 As px 13 0.182443 1 As py - 16 0.153372 1 As py - - Vector 23 Occ=0.000000D+00 E= 6.065729D-01 - MO Center= 2.0D-16, 1.1D-15, -1.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.746645 1 As dyz 22 -0.392335 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 6.065729D-01 - MO Center= -8.1D-16, 8.9D-16, 8.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.613719 1 As dxy 26 0.516676 1 As dxz - 19 -0.362477 1 As dxy 27 -0.269515 1 As dyy - 24 0.219585 1 As dxx - - Vector 25 Occ=0.000000D+00 E= 6.065729D-01 - MO Center= 3.6D-16, -6.5D-16, 6.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.227178 1 As dxz 25 -0.716837 1 As dxy - 27 -0.575587 1 As dyy 24 0.459459 1 As dxx - 20 -0.275651 1 As dxz 19 0.161018 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 6.065729D-01 - MO Center= -6.3D-16, 1.3D-15, 9.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 0.927047 1 As dxz 27 0.773251 1 As dyy - 29 -0.712354 1 As dzz 28 -0.229315 1 As dyz - 20 -0.208235 1 As dxz 21 -0.173689 1 As dyy - 23 0.160011 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 6.065729D-01 - MO Center= 3.4D-16, -1.2D-16, 7.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.879933 1 As dxx 29 -0.719893 1 As dzz - 26 -0.692675 1 As dxz 18 -0.197653 1 As dxx - 23 0.161704 1 As dzz 27 -0.160040 1 As dyy - 20 0.155590 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.386906D+00 - MO Center= -3.0D-17, 3.4D-17, -9.0D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.197937 1 As s 24 -1.776400 1 As dxx - 27 -1.776400 1 As dyy 29 -1.776400 1 As dzz - 4 0.938907 1 As s 3 -0.564001 1 As s - 2 0.195411 1 As s 18 -0.169741 1 As dxx - 21 -0.169741 1 As dyy 23 -0.169741 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 8 9 11 - overlap 1.000 1.000 0.957 0.849 0.881 1.000 0.874 0.899 0.957 0.936 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 14 13 15 18 17 16 20 21 - overlap 0.917 0.785 0.733 0.799 1.000 0.760 0.717 0.897 0.922 0.900 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 27 24 23 26 25 28 29 - overlap 0.913 0.999 0.834 0.600 0.723 0.550 0.644 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7509 (Exact = 3.7500) - - - Task times cpu: 7.8s wall: 7.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 461.7 - Time prior to 1st pass: 461.7 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.3633099741 -2.24D+03 1.44D-02 3.16D-02 462.9 - 3.55D-03 4.80D-03 - d= 0,ls=0.0,diis 2 -2235.3903607356 -2.71D-02 5.03D-03 3.96D-03 464.1 - 1.20D-03 7.64D-04 - d= 0,ls=0.0,diis 3 -2235.3930743547 -2.71D-03 1.79D-03 2.24D-04 465.3 - 8.82D-04 5.78D-05 - d= 0,ls=0.0,diis 4 -2235.3933281359 -2.54D-04 2.57D-04 5.50D-06 466.5 - 4.02D-04 8.35D-06 - d= 0,ls=0.0,diis 5 -2235.3933387627 -1.06D-05 2.98D-05 6.35D-08 467.7 - 3.92D-05 1.74D-07 - d= 0,ls=0.0,diis 6 -2235.3933389048 -1.42D-07 1.37D-06 2.98D-10 468.9 - 1.94D-06 8.89D-10 - - - Total DFT energy = -2235.393338904844 - One electron energy = -3112.935993193728 - Coulomb energy = 960.539052946665 - Exchange-Corr. energy = -82.996398657781 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000007044 - - Total iterative time = 7.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.034961D+01 - MO Center= 3.2D-18, 2.5D-17, -6.6D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.860663 1 As py 8 -0.493073 1 As pz - - Vector 6 Occ=1.000000D+00 E=-8.149583D+00 - MO Center= -1.6D-16, -4.6D-17, -5.1D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.164058 1 As s 2 -0.485630 1 As s - - Vector 7 Occ=1.000000D+00 E=-6.004139D+00 - MO Center= -1.5D-16, -2.8D-16, -1.9D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.849159 1 As py 11 0.675796 1 As pz - 7 0.340065 1 As py 8 0.270637 1 As pz - - Vector 8 Occ=1.000000D+00 E=-6.004139D+00 - MO Center= -3.3D-16, 1.3D-16, 2.4D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.787218 1 As px 11 0.586076 1 As pz - 10 -0.463234 1 As py 6 0.315259 1 As px - 8 0.234707 1 As pz 7 -0.185512 1 As py - - Vector 9 Occ=1.000000D+00 E=-6.004139D+00 - MO Center= 1.3D-16, 1.4D-16, 2.5D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.747033 1 As px 11 -0.614490 1 As pz - 10 0.492063 1 As py 6 0.299166 1 As px - 8 -0.246086 1 As pz 7 0.197058 1 As py - - Vector 10 Occ=1.000000D+00 E=-2.198434D+00 - MO Center= 1.5D-17, 4.8D-17, -5.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.668089 1 As dyz 20 0.334874 1 As dxz - 19 -0.240073 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-2.198434D+00 - MO Center= -2.4D-17, 5.9D-18, 3.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.678731 1 As dxz 22 -0.326454 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-2.198434D+00 - MO Center= -1.2D-17, 2.5D-17, -4.5D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.695891 1 As dxy 22 0.254500 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-2.198434D+00 - MO Center= -2.2D-17, 1.8D-16, -6.3D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -0.862942 1 As dyy 18 0.846622 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-2.198434D+00 - MO Center= 2.4D-17, -1.2D-16, -1.5D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.992370 1 As dzz 18 -0.512025 1 As dxx - 21 -0.480345 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-8.661186D-01 - MO Center= 3.3D-16, 3.6D-16, -1.9D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.599325 1 As s 3 -0.395071 1 As s - 5 0.364187 1 As s - - Vector 16 Occ=1.000000D+00 E=-4.073565D-01 - MO Center= -1.4D-15, -2.3D-15, 1.0D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.711751 1 As pz 12 0.394418 1 As px - 13 -0.320877 1 As py 11 -0.274117 1 As pz - 17 -0.200113 1 As pz 9 -0.151902 1 As px - - Vector 17 Occ=1.000000D+00 E=-4.073565D-01 - MO Center= -2.6D-16, 1.7D-16, -6.8D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.714482 1 As px 13 0.469819 1 As py - 9 -0.275169 1 As px 15 -0.200881 1 As px - 14 -0.184124 1 As pz 10 -0.180942 1 As py - - Vector 18 Occ=1.000000D+00 E=-4.073565D-01 - MO Center= -1.3D-15, -2.0D-16, -1.1D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.664398 1 As py 14 0.473947 1 As pz - 12 -0.314748 1 As px 10 -0.255880 1 As py - 16 -0.186799 1 As py 11 -0.182531 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.931821D-01 - MO Center= -9.3D-16, -9.2D-17, 5.4D-15, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.284248 1 As pz 14 1.080472 1 As pz - 11 -0.290713 1 As pz 15 -0.168946 1 As px - - Vector 20 Occ=0.000000D+00 E= 2.931821D-01 - MO Center= 7.6D-15, 2.4D-15, 9.1D-16, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.221738 1 As px 12 1.027881 1 As px - 16 0.398639 1 As py 13 0.335386 1 As py - 9 -0.276563 1 As px 17 0.162179 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.931821D-01 - MO Center= -1.1D-15, 2.6D-15, 2.1D-16, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.232446 1 As py 13 1.036890 1 As py - 15 -0.395818 1 As px 12 -0.333013 1 As px - 10 -0.278987 1 As py - - Vector 22 Occ=0.000000D+00 E= 3.135221D-01 - MO Center= -5.7D-15, -5.1D-15, -6.8D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.245633 1 As s 4 -1.709340 1 As s - 24 -0.662159 1 As dxx 27 -0.662159 1 As dyy - 29 -0.662159 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 5.016252D-01 - MO Center= 2.5D-15, 5.0D-16, 1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 -1.048936 1 As dxz 25 1.040163 1 As dxy - 28 -0.875664 1 As dyz 20 0.248848 1 As dxz - 19 -0.246767 1 As dxy 24 0.242491 1 As dxx - 22 0.207741 1 As dyz 29 -0.153638 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 5.016252D-01 - MO Center= -2.1D-16, -1.8D-16, -1.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.415266 1 As dxz 28 -0.712657 1 As dyz - 25 0.641171 1 As dxy 20 -0.335756 1 As dxz - 24 0.261129 1 As dxx 22 0.169070 1 As dyz - 29 -0.158273 1 As dzz 19 -0.152110 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 5.016252D-01 - MO Center= 3.2D-16, 1.3D-15, 4.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.252765 1 As dxy 28 1.205760 1 As dyz - 19 -0.297204 1 As dxy 22 -0.286053 1 As dyz - 24 -0.164787 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 5.016252D-01 - MO Center= 1.3D-16, -3.5D-18, 3.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.978783 1 As dyy 29 -0.724633 1 As dzz - 24 -0.254149 1 As dxx 21 -0.232205 1 As dyy - 28 -0.174060 1 As dyz 23 0.171911 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 5.016252D-01 - MO Center= 7.0D-16, 3.3D-16, -8.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.907999 1 As dxx 29 -0.684228 1 As dzz - 28 0.608912 1 As dyz 25 -0.251858 1 As dxy - 27 -0.223771 1 As dyy 18 -0.215412 1 As dxx - 23 0.162325 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.407636D+00 - MO Center= -4.2D-17, -2.9D-17, -6.2D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.331784 1 As s 24 -1.803364 1 As dxx - 27 -1.803364 1 As dyy 29 -1.803364 1 As dzz - 4 0.885119 1 As s 3 -0.570540 1 As s - 2 0.194077 1 As s 18 -0.174612 1 As dxx - 21 -0.174612 1 As dyy 23 -0.174612 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.033914D+01 - MO Center= -2.2D-17, -6.1D-18, 2.2D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.906494 1 As px 7 0.393760 1 As py - - Vector 6 Occ=1.000000D+00 E=-8.132180D+00 - MO Center= -9.1D-18, -1.4D-16, -2.4D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.162100 1 As s 2 -0.485883 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.980273D+00 - MO Center= 2.5D-16, 2.9D-16, -5.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.802160 1 As px 10 -0.708945 1 As py - 6 0.321301 1 As px 7 -0.283964 1 As py - 11 -0.178170 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.980273D+00 - MO Center= 1.6D-16, -1.1D-16, -2.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.812301 1 As py 9 0.719662 1 As px - 7 0.325363 1 As py 6 0.288257 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.980273D+00 - MO Center= 9.9D-17, 4.7D-17, 4.6D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.070515 1 As pz 8 0.428790 1 As pz - - Vector 10 Occ=1.000000D+00 E=-2.184533D+00 - MO Center= -5.0D-17, 1.4D-17, 1.9D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.665615 1 As dyz 19 -0.350594 1 As dxy - 20 -0.235420 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-2.184533D+00 - MO Center= -3.2D-18, -3.1D-18, -2.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.887215 1 As dzz 18 -0.613451 1 As dxx - 19 -0.559180 1 As dxy 20 -0.329939 1 As dxz - 21 -0.273765 1 As dyy 22 -0.270782 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-2.184533D+00 - MO Center= 1.6D-17, 5.1D-18, 1.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.565653 1 As dxy 20 -0.415144 1 As dxz - 18 -0.269351 1 As dxx 23 0.267724 1 As dzz - 22 0.244196 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-2.184533D+00 - MO Center= -2.4D-17, 2.4D-17, 1.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.575130 1 As dxz 18 -0.360787 1 As dxx - 22 0.253643 1 As dyz 23 0.193015 1 As dzz - 19 0.187599 1 As dxy 21 0.167773 1 As dyy - - Vector 14 Occ=1.000000D+00 E=-2.184533D+00 - MO Center= -1.5D-16, -2.5D-16, -9.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.939905 1 As dyy 18 -0.641429 1 As dxx - 20 -0.392481 1 As dxz 23 -0.298475 1 As dzz - 19 -0.222804 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-6.116383D-01 - MO Center= 1.4D-15, -8.1D-16, -9.6D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.581570 1 As s 5 0.455204 1 As s - 3 -0.408155 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.075483D-02 - MO Center= 3.7D-16, 2.5D-17, 1.8D-15, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.640271 1 As py 13 -0.441117 1 As py - 10 0.210324 1 As py 17 -0.182923 1 As pz - - Vector 17 Occ=0.000000D+00 E=-1.075483D-02 - MO Center= -5.9D-16, -1.3D-17, 9.4D-16, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.475000 1 As px 17 -0.449871 1 As pz - 12 -0.327253 1 As px 14 0.309940 1 As pz - 9 0.156034 1 As px - - Vector 18 Occ=0.000000D+00 E=-1.075483D-02 - MO Center= 6.7D-16, 4.9D-16, 3.0D-16, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.466672 1 As px 17 0.455628 1 As pz - 12 -0.321516 1 As px 14 -0.313907 1 As pz - 9 0.153298 1 As px - - Vector 19 Occ=0.000000D+00 E= 3.112394D-01 - MO Center= -3.2D-15, -9.7D-16, -2.0D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.300119 1 As pz 17 1.120839 1 As pz - 11 -0.383488 1 As pz 12 0.222013 1 As px - 15 0.191399 1 As px - - Vector 20 Occ=0.000000D+00 E= 3.112394D-01 - MO Center= 2.0D-14, -1.1D-15, -3.4D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.300595 1 As px 15 1.121249 1 As px - 9 -0.383629 1 As px 14 -0.220215 1 As pz - 17 -0.189849 1 As pz - - Vector 21 Occ=0.000000D+00 E= 3.112394D-01 - MO Center= 4.4D-16, 1.5D-14, -1.0D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.318092 1 As py 16 1.136334 1 As py - 10 -0.388790 1 As py - - Vector 22 Occ=0.000000D+00 E= 3.182601D-01 - MO Center= -1.7D-14, -1.4D-14, 2.4D-14, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.386059 1 As s 4 -1.672408 1 As s - 24 -0.744311 1 As dxx 27 -0.744311 1 As dyy - 29 -0.744311 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 6.221698D-01 - MO Center= -1.0D-15, -3.3D-16, -4.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.710045 1 As dxz 20 -0.387875 1 As dxz - 25 0.296174 1 As dxy 28 0.228032 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 6.221698D-01 - MO Center= 6.2D-16, 1.3D-15, -2.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.695377 1 As dxy 28 -0.392733 1 As dyz - 19 -0.384548 1 As dxy 26 -0.265673 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 6.221698D-01 - MO Center= -2.6D-16, -5.0D-16, -4.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.876065 1 As dxx 28 -0.845435 1 As dyz - 27 -0.519068 1 As dyy 29 -0.356998 1 As dzz - 26 0.264322 1 As dxz 18 -0.198710 1 As dxx - 22 0.191763 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 6.221698D-01 - MO Center= -1.1D-15, 1.1D-15, -1.8D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.486590 1 As dyz 24 0.506647 1 As dxx - 22 -0.337190 1 As dyz 25 0.329023 1 As dxy - 27 -0.305382 1 As dyy 29 -0.201264 1 As dzz - 26 -0.179599 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 6.221698D-01 - MO Center= -2.2D-17, 1.3D-16, 3.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.928161 1 As dzz 27 -0.806497 1 As dyy - 23 -0.210527 1 As dzz 25 0.207579 1 As dxy - 26 0.185512 1 As dxz 21 0.182931 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.428338D+00 - MO Center= 4.7D-17, -1.7D-16, -8.6D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.183451 1 As s 24 -1.775330 1 As dxx - 27 -1.775330 1 As dyy 29 -1.775330 1 As dzz - 4 0.958249 1 As s 3 -0.546082 1 As s - 2 0.199749 1 As s 18 -0.180224 1 As dxx - 21 -0.180224 1 As dyy 23 -0.180224 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 7 8 10 - overlap 1.000 1.000 0.905 0.980 0.889 1.000 0.616 0.726 0.792 0.938 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 13 12 14 11 15 18 17 17 19 20 - overlap 0.894 0.930 0.944 0.886 1.000 0.752 0.589 0.720 0.899 0.846 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 24 23 26 27 26 28 29 - overlap 0.888 0.999 0.765 0.769 0.614 0.916 0.694 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7510 (Exact = 3.7500) - - - Task times cpu: 7.8s wall: 7.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11-L Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 469.5 - Time prior to 1st pass: 469.5 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2233.9740210870 -2.23D+03 1.48D-02 4.15D-02 470.7 - 6.99D-03 1.55D-02 - d= 0,ls=0.0,diis 2 -2234.0043620024 -3.03D-02 5.61D-03 4.95D-03 471.9 - 1.84D-03 1.15D-03 - d= 0,ls=0.0,diis 3 -2234.0075891794 -3.23D-03 1.72D-03 2.20D-04 473.1 - 6.35D-04 7.98D-05 - d= 0,ls=0.0,diis 4 -2234.0078212193 -2.32D-04 2.23D-04 5.45D-06 474.3 - 4.44D-04 8.67D-06 - d= 0,ls=0.0,diis 5 -2234.0078320699 -1.09D-05 4.62D-05 1.20D-07 475.5 - 2.78D-05 1.84D-07 - d= 0,ls=0.0,diis 6 -2234.0078322390 -1.69D-07 2.86D-06 1.99D-09 476.7 - 2.38D-06 1.22D-09 - - - Total DFT energy = -2234.007832238973 - One electron energy = -3112.803612200477 - Coulomb energy = 960.422713396542 - Exchange-Corr. energy = -81.626933435038 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000007311 - - Total iterative time = 7.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.036152D+01 - MO Center= 2.2D-17, 1.9D-18, -2.1D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.704447 1 As py 6 0.683940 1 As px - - Vector 6 Occ=1.000000D+00 E=-8.242052D+00 - MO Center= -1.8D-17, 2.0D-17, 1.9D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.166166 1 As s 2 -0.486100 1 As s - - Vector 7 Occ=1.000000D+00 E=-6.054245D+00 - MO Center= -2.2D-17, -1.0D-16, 1.3D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.677684 1 As pz 9 0.663198 1 As px - 10 0.531247 1 As py 8 0.271301 1 As pz - 6 0.265502 1 As px 7 0.212677 1 As py - - Vector 8 Occ=1.000000D+00 E=-6.054245D+00 - MO Center= 8.3D-17, 7.6D-17, 2.4D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.820686 1 As pz 9 -0.686993 1 As px - 8 0.328550 1 As pz 6 -0.275028 1 As px - 10 -0.189278 1 As py - - Vector 9 Occ=1.000000D+00 E=-6.054245D+00 - MO Center= -7.6D-17, 2.0D-16, -1.5D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.929119 1 As py 9 -0.519153 1 As px - 7 0.371960 1 As py 11 -0.220295 1 As pz - 6 -0.207836 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.203049D+00 - MO Center= 1.7D-17, -6.9D-17, 1.8D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.623505 1 As dyz 20 -0.372415 1 As dxz - 19 0.365586 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-2.203049D+00 - MO Center= 1.6D-16, -3.0D-17, -3.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.669384 1 As dxy 22 -0.310877 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-2.203049D+00 - MO Center= 2.4D-16, 6.3D-17, 9.2D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.565411 1 As dxz 22 0.461030 1 As dyz - 18 -0.306000 1 As dxx 21 0.185425 1 As dyy - - Vector 13 Occ=1.000000D+00 E=-2.203049D+00 - MO Center= -1.2D-16, 4.2D-18, -6.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.925036 1 As dxx 20 0.592623 1 As dxz - 21 -0.470801 1 As dyy 23 -0.454235 1 As dzz - 19 0.163694 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-2.203049D+00 - MO Center= -1.4D-18, -9.5D-19, -1.8D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.872617 1 As dzz 21 0.846121 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-8.479373D-01 - MO Center= 1.3D-16, -2.6D-18, 6.8D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.560583 1 As s 3 -0.365388 1 As s - 5 0.317668 1 As s - - Vector 16 Occ=1.000000D+00 E=-4.071059D-01 - MO Center= 8.5D-17, 6.8D-16, -3.9D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.678862 1 As py 12 0.410179 1 As px - 14 -0.359594 1 As pz 10 -0.259161 1 As py - 16 -0.195253 1 As py 9 -0.156589 1 As px - - Vector 17 Occ=1.000000D+00 E=-4.071059D-01 - MO Center= 8.7D-17, 4.9D-16, -7.1D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.781315 1 As pz 12 0.311511 1 As px - 11 -0.298273 1 As pz 13 0.225644 1 As py - 17 -0.224721 1 As pz - - Vector 18 Occ=1.000000D+00 E=-4.071059D-01 - MO Center= 3.6D-16, -1.8D-15, -8.9D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.702226 1 As px 13 -0.496628 1 As py - 9 -0.268080 1 As px 15 -0.201973 1 As px - 10 0.189591 1 As py - - Vector 19 Occ=0.000000D+00 E= 3.039365D-01 - MO Center= -1.3D-15, -1.4D-16, 3.0D-16, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.291324 1 As px 12 1.090193 1 As px - 9 -0.291542 1 As px - - Vector 20 Occ=0.000000D+00 E= 3.039365D-01 - MO Center= 3.8D-16, -7.5D-15, 4.7D-16, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.290150 1 As py 13 1.089203 1 As py - 10 -0.291277 1 As py - - Vector 21 Occ=0.000000D+00 E= 3.039365D-01 - MO Center= -7.2D-17, 1.6D-15, 2.0D-15, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.290100 1 As pz 14 1.089161 1 As pz - 11 -0.291266 1 As pz - - Vector 22 Occ=0.000000D+00 E= 3.287456D-01 - MO Center= 1.2D-15, 7.1D-15, -1.9D-15, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.297604 1 As s 4 -1.702295 1 As s - 24 -0.693203 1 As dxx 27 -0.693203 1 As dyy - 29 -0.693203 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.719537D-01 - MO Center= -9.0D-16, 3.9D-16, 1.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.126247 1 As dyz 26 -0.723115 1 As dxz - 29 -0.621903 1 As dzz 24 0.423227 1 As dxx - 25 -0.358042 1 As dxy 22 -0.263486 1 As dyz - 27 0.198676 1 As dyy 20 0.169173 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 4.719537D-01 - MO Center= -1.1D-15, -1.3D-15, -1.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.117597 1 As dyz 26 0.953373 1 As dxz - 25 -0.648671 1 As dxy 29 0.428744 1 As dzz - 22 -0.261462 1 As dyz 20 -0.223042 1 As dxz - 24 -0.218007 1 As dxx 27 -0.210737 1 As dyy - 19 0.151757 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 4.719537D-01 - MO Center= 3.9D-16, -1.6D-16, -2.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.205104 1 As dxz 24 0.674079 1 As dxx - 29 -0.563128 1 As dzz 20 -0.281934 1 As dxz - 28 -0.243966 1 As dyz 25 0.225441 1 As dxy - 18 -0.157701 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 4.719537D-01 - MO Center= -5.4D-16, 7.2D-17, -2.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.590395 1 As dxy 28 0.743723 1 As dyz - 19 -0.372073 1 As dxy 22 -0.173994 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 4.719537D-01 - MO Center= 1.1D-15, 7.9D-16, -5.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.973237 1 As dyy 24 -0.593366 1 As dxx - 26 0.491795 1 As dxz 29 -0.379872 1 As dzz - 21 -0.227689 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.394515D+00 - MO Center= 3.5D-18, 4.9D-17, 8.7D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.281939 1 As s 24 -1.787599 1 As dxx - 27 -1.787599 1 As dyy 29 -1.787599 1 As dzz - 4 0.925138 1 As s 3 -0.587454 1 As s - 2 0.197079 1 As s 18 -0.167342 1 As dxx - 21 -0.167342 1 As dyy 23 -0.167342 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.035144D+01 - MO Center= 2.8D-17, -8.4D-18, -7.3D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.967225 1 As pz 7 0.212235 1 As py - - Vector 6 Occ=1.000000D+00 E=-8.225914D+00 - MO Center= -2.9D-17, 6.0D-17, -1.2D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.164273 1 As s 2 -0.486327 1 As s - - Vector 7 Occ=1.000000D+00 E=-6.031707D+00 - MO Center= 2.8D-16, -2.7D-16, 8.0D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.915208 1 As px 10 -0.523077 1 As py - 6 0.366460 1 As px 11 -0.264569 1 As pz - 7 -0.209446 1 As py - - Vector 8 Occ=1.000000D+00 E=-6.031707D+00 - MO Center= -6.0D-18, -6.4D-17, -1.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.696797 1 As py 11 0.605759 1 As pz - 9 0.573360 1 As px 7 0.279005 1 As py - 8 0.242553 1 As pz 6 0.229580 1 As px - - Vector 9 Occ=1.000000D+00 E=-6.031707D+00 - MO Center= -1.7D-16, -1.6D-16, 5.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.862711 1 As pz 10 -0.649674 1 As py - 8 0.345440 1 As pz 7 -0.260137 1 As py - - Vector 10 Occ=1.000000D+00 E=-2.190363D+00 - MO Center= 4.0D-17, 2.3D-17, -2.4D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.671742 1 As dyz 20 -0.352005 1 As dxz - 19 -0.238697 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-2.190363D+00 - MO Center= -9.6D-17, -9.1D-17, 1.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.361714 1 As dxz 19 -1.048957 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-2.190363D+00 - MO Center= 1.4D-16, 8.5D-17, 6.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.344991 1 As dxy 20 0.996431 1 As dxz - 22 0.401640 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-2.190363D+00 - MO Center= -3.4D-16, -1.5D-17, 1.5D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.923766 1 As dxx 23 -0.779534 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-2.190363D+00 - MO Center= 7.9D-17, 1.1D-16, -3.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.984775 1 As dyy 23 -0.618187 1 As dzz - 18 -0.366588 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-5.896435D-01 - MO Center= 3.0D-16, -1.0D-16, -6.7D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.578196 1 As s 3 -0.376790 1 As s - 5 0.354863 1 As s - - Vector 16 Occ=0.000000D+00 E= 1.320776D-02 - MO Center= -2.2D-15, 1.3D-15, 2.0D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.405684 1 As px 16 -0.380166 1 As py - 12 0.370127 1 As px 13 0.346846 1 As py - 17 0.206103 1 As pz 14 -0.188038 1 As pz - 9 -0.164375 1 As px 10 -0.154036 1 As py - - Vector 17 Occ=0.000000D+00 E= 1.320776D-02 - MO Center= 2.0D-17, -7.1D-17, -1.4D-16, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.430292 1 As px 12 0.392578 1 As px - 16 0.326736 1 As py 13 -0.298098 1 As py - 17 -0.244289 1 As pz 14 0.222878 1 As pz - 9 -0.174345 1 As px - - Vector 18 Occ=0.000000D+00 E= 1.320776D-02 - MO Center= 2.4D-17, -2.7D-16, 1.6D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.499429 1 As pz 14 0.455655 1 As pz - 16 -0.316704 1 As py 13 0.288946 1 As py - 11 -0.202358 1 As pz - - Vector 19 Occ=0.000000D+00 E= 3.415787D-01 - MO Center= -1.6D-16, 1.9D-16, -2.0D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.263597 1 As pz 17 1.154912 1 As pz - 11 -0.364740 1 As pz 13 0.226135 1 As py - 16 0.206684 1 As py - - Vector 20 Occ=0.000000D+00 E= 3.415787D-01 - MO Center= -9.6D-15, -3.9D-15, 1.3D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.168354 1 As px 15 1.067861 1 As px - 13 0.507656 1 As py 16 0.463991 1 As py - 9 -0.337248 1 As px 14 -0.193030 1 As pz - 17 -0.176427 1 As pz - - Vector 21 Occ=0.000000D+00 E= 3.415787D-01 - MO Center= 3.6D-15, -7.4D-15, 1.1D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.162401 1 As py 16 1.062419 1 As py - 12 -0.531755 1 As px 15 -0.486017 1 As px - 10 -0.335529 1 As py 14 -0.161519 1 As pz - 9 0.153492 1 As px - - Vector 22 Occ=0.000000D+00 E= 3.635451D-01 - MO Center= 6.4D-15, 1.1D-14, -2.6D-15, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.422045 1 As s 4 -1.659084 1 As s - 24 -0.761794 1 As dxx 27 -0.761794 1 As dyy - 29 -0.761794 1 As dzz 3 -0.150835 1 As s - - Vector 23 Occ=0.000000D+00 E= 6.087974D-01 - MO Center= 8.3D-16, 1.7D-16, -1.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.225384 1 As dxy 28 -0.976346 1 As dyz - 26 -0.777576 1 As dxz 19 -0.274195 1 As dxy - 22 0.218469 1 As dyz 20 0.173992 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 6.087974D-01 - MO Center= 1.0D-15, -1.4D-15, -3.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.517147 1 As dxz 28 -0.866560 1 As dyz - 20 -0.339481 1 As dxz 25 0.262844 1 As dxy - 22 0.193903 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 6.087974D-01 - MO Center= 1.0D-15, 6.8D-16, 8.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.243869 1 As dxy 28 1.162514 1 As dyz - 26 0.457466 1 As dxz 19 -0.278331 1 As dxy - 22 -0.260127 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 6.087974D-01 - MO Center= -8.2D-16, -5.3D-16, -1.7D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.997291 1 As dzz 27 -0.661090 1 As dyy - 24 -0.336201 1 As dxx 23 -0.223156 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 6.087974D-01 - MO Center= 3.9D-16, 1.3D-16, 2.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.949933 1 As dxx 27 -0.775345 1 As dyy - 28 -0.247746 1 As dyz 18 -0.212559 1 As dxx - 29 -0.174588 1 As dzz 21 0.173493 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.427969D+00 - MO Center= 2.6D-17, 8.2D-17, -2.7D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.152946 1 As s 24 -1.763008 1 As dxx - 27 -1.763008 1 As dyy 29 -1.763008 1 As dzz - 4 0.982300 1 As s 3 -0.569590 1 As s - 2 0.200689 1 As s 18 -0.169485 1 As dxx - 21 -0.169485 1 As dyy 23 -0.169485 1 As dzz - + 5 3.271791 1 As s 24 -1.793026 1 As dxx + 27 -1.793026 1 As dyy 29 -1.793026 1 As dzz + 4 0.891465 1 As s 3 -0.566874 1 As s + 2 0.191348 1 As s 18 -0.169474 1 As dxx + 21 -0.169474 1 As dyy 23 -0.169474 1 As dzz + alpha - beta orbital overlaps ----------------------------- @@ -35499,38 +26817,142 @@ set dft:direct F alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 5 3 4 6 8 9 7 10 - overlap 1.000 1.000 0.716 0.677 0.940 1.000 0.983 0.774 0.764 0.928 + overlap 1.000 1.000 0.917 0.898 0.981 1.000 0.988 0.971 0.983 0.908 alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 13 14 15 16 18 17 20 21 - overlap 0.767 0.776 0.876 0.918 1.000 0.929 0.835 0.803 0.896 0.893 + beta 11 14 12 13 15 16 17 18 21 20 + overlap 0.908 0.850 0.865 0.960 1.000 0.928 0.915 0.885 0.943 0.934 alpha 21 22 23 24 25 26 27 28 29 - beta 19 22 24 23 24 25 27 28 29 - overlap 0.956 0.999 0.696 0.784 0.649 0.910 0.805 0.999 1.000 + beta 22 19 25 24 27 26 23 28 29 + overlap 0.948 1.000 0.820 0.974 0.606 0.768 0.810 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7508 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 2.50E-4 1.00E-3 2.86E-4 2.89E-4 2.91E-4 4.85E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.50E-2 6.62E-2 6.70E-2 6.79E-2 6.79E-2 6.79E-2 6.79E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.26 0.26 0.26 0.27 0.27 0.27 4.48E-2 0.0 0.0 0.0 +dft:xcrho 48 63 72 3.90E-2 4.00E-2 4.20E-2 3.82E-2 3.91E-2 4.00E-2 5.55E-4 0.0 0.0 0.0 +dft:tabcd 48 63 72 2.70E-2 2.92E-2 3.40E-2 2.86E-2 3.01E-2 3.35E-2 4.65E-4 0.0 0.0 0.0 +dft:ebf 48 63 72 1.30E-2 1.45E-2 1.70E-2 1.43E-2 1.45E-2 1.47E-2 2.05E-4 0.0 0.0 0.0 +dft:excf 48 63 72 1.30E-2 1.42E-2 1.60E-2 1.48E-2 1.53E-2 1.59E-2 2.21E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 1.75E-3 1.76E-3 1.76E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.58E-5 4.89E-5 5.32E-5 8.86E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.45E-3 1.45E-3 1.46E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 6.25E-3 7.00E-3 4.82E-3 4.82E-3 4.83E-3 8.04E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.26 0.26 0.27 0.27 0.27 0.27 4.49E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.75E-3 2.00E-3 3.67E-3 3.76E-3 3.80E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 9.00E-3 1.20E-2 1.28E-2 1.28E-2 1.28E-2 1.28E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.34 0.35 0.36 0.36 0.36 0.36 0.36 0.0 0.0 0.0 +dft:total 1 1 1 0.36 0.36 0.37 0.38 0.38 0.38 0.38 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.41D-04s - Task times cpu: 7.8s wall: 7.8s - - + Task times cpu: 0.4s wall: 0.4s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 T F T T F 1.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -35548,12 +26970,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local + Hartree-Fock (Exact) Exchange 1.000 VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -35565,7 +26987,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -35580,7 +27002,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -35589,18 +27011,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B95 Correlation (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.4708298) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -35609,423 +27025,565 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 28.1 + Time prior to 1st pass: 28.1 - Time after variat. SCF: 477.3 - Time prior to 1st pass: 477.3 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.5283854864 -2.24D+03 1.31D-02 2.35D-02 478.6 - 3.08D-03 5.60D-03 - d= 0,ls=0.0,diis 2 -2235.5482555438 -1.99D-02 2.58D-03 2.04D-03 479.8 - 1.47D-03 8.88D-04 - d= 0,ls=0.0,diis 3 -2235.5494574890 -1.20D-03 1.36D-03 1.46D-04 481.0 - 1.02D-03 8.75D-05 - d= 0,ls=0.0,diis 4 -2235.5496549932 -1.98D-04 1.98D-04 1.97D-06 482.3 - 3.65D-04 7.63D-06 - d= 0,ls=0.0,diis 5 -2235.5496630679 -8.07D-06 2.62D-05 7.58D-08 483.5 - 5.90D-05 1.62D-07 - d= 0,ls=0.0,diis 6 -2235.5496632331 -1.65D-07 2.56D-06 1.22D-09 484.8 - 7.89D-07 6.31D-11 + d= 0,ls=0.0,diis 1 -2236.6067261406 -2.24D+03 1.31D-02 2.41D-02 28.1 + 3.01D-03 6.17D-03 + d= 0,ls=0.0,diis 2 -2236.6271043332 -2.04D-02 2.57D-03 2.12D-03 28.2 + 1.59D-03 9.00D-04 + d= 0,ls=0.0,diis 3 -2236.6283267516 -1.22D-03 1.39D-03 1.53D-04 28.2 + 1.02D-03 8.51D-05 + d= 0,ls=0.0,diis 4 -2236.6285252225 -1.98D-04 1.86D-04 1.85D-06 28.2 + 2.92D-04 6.18D-06 + d= 0,ls=0.0,diis 5 -2236.6285315279 -6.31D-06 2.26D-05 6.45D-08 28.3 + 4.18D-05 1.19D-07 + d= 0,ls=0.0,diis 6 -2236.6285316404 -1.12D-07 2.21D-06 9.51D-10 28.3 + 5.38D-07 4.50D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2235.549663233084 - One electron energy = -3112.671187518560 - Coulomb energy = 960.264448025044 - Exchange-Corr. energy = -83.142923739568 + Total DFT energy = -2236.628531640358 + One electron energy = -3112.738805712300 + Coulomb energy = 960.335131000119 + Exchange-Corr. energy = -84.224856928176 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 33.000000008942 - - Total iterative time = 7.5s + Numeric. integr. density = 33.000000008873 + Total iterative time = 0.3s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.031101D+01 - MO Center= -1.4D-14, -1.7D-14, 8.8D-16, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.036256D+01 + MO Center= -9.3D-18, -8.7D-17, -1.9D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.761132 1 As py 6 0.621557 1 As px - - Vector 6 Occ=1.000000D+00 E=-8.129400D+00 - MO Center= 2.0D-16, 1.5D-16, 3.0D-12, r^2= 1.2D-01 + 7 0.981550 1 As py + + Vector 6 Occ=1.000000D+00 E=-8.165252D+00 + MO Center= 1.3D-17, 7.6D-17, 2.0D-16, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.165432 1 As s 2 -0.485246 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.987252D+00 - MO Center= 2.0D-14, 3.3D-14, -1.5D-12, r^2= 1.3D-01 + 3 1.164061 1 As s 2 -0.485518 1 As s + + Vector 7 Occ=1.000000D+00 E=-6.019235D+00 + MO Center= -1.5D-16, 1.7D-16, -8.8D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.085509 1 As pz 8 0.434226 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.987252D+00 - MO Center= -1.2D-14, -3.6D-14, 1.0D-12, r^2= 1.3D-01 + 10 0.962358 1 As py 9 0.442318 1 As px + 7 0.385051 1 As py 11 0.237885 1 As pz + 6 0.176977 1 As px + + Vector 8 Occ=1.000000D+00 E=-6.019235D+00 + MO Center= 7.6D-17, 4.5D-17, -3.0D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.029112 1 As py 7 0.411666 1 As py - 9 0.345353 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.987252D+00 - MO Center= -7.6D-15, 2.9D-15, 1.0D-12, r^2= 1.3D-01 + 11 0.739590 1 As pz 9 0.636657 1 As px + 10 -0.475439 1 As py 8 0.295919 1 As pz + 6 0.254734 1 As px 7 -0.190229 1 As py + + Vector 9 Occ=1.000000D+00 E=-6.019235D+00 + MO Center= 5.9D-17, -8.4D-17, -2.8D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.029203 1 As px 6 0.411703 1 As px - 10 -0.345436 1 As py - - Vector 10 Occ=1.000000D+00 E=-2.195989D+00 - MO Center= 1.6D-14, 9.5D-16, -1.5D-15, r^2= 1.6D-01 + 9 0.759862 1 As px 11 -0.758146 1 As pz + 6 0.304030 1 As px 8 -0.303343 1 As pz + 10 -0.161841 1 As py + + Vector 10 Occ=1.000000D+00 E=-2.219422D+00 + MO Center= -3.7D-17, -1.2D-16, 1.3D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.866219 1 As dyy 18 0.833412 1 As dxx - 19 -0.258374 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-2.195989D+00 - MO Center= 1.2D-15, 1.6D-15, -1.9D-17, r^2= 1.6D-01 + 21 -0.872080 1 As dyy 18 0.809875 1 As dxx + 20 -0.254851 1 As dxz 22 0.170576 1 As dyz + 19 0.158313 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-2.219422D+00 + MO Center= 8.1D-18, -5.5D-17, -2.5D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.700935 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-2.195989D+00 - MO Center= -1.9D-14, 1.4D-15, -8.0D-13, r^2= 1.6D-01 + 22 1.657039 1 As dyz 19 -0.396221 1 As dxy + 20 -0.178801 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.219422D+00 + MO Center= -4.9D-18, 4.7D-18, 6.5D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.713791 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-2.195989D+00 - MO Center= -1.7D-15, -3.8D-15, -8.0D-13, r^2= 1.6D-01 + 20 -1.211211 1 As dxz 19 1.175255 1 As dxy + 21 0.172986 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-2.219422D+00 + MO Center= -8.4D-17, 3.3D-17, 2.8D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.714151 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-2.195989D+00 - MO Center= 3.4D-15, -4.6D-16, -1.1D-12, r^2= 1.6D-01 + 19 1.176436 1 As dxy 20 1.166150 1 As dxz + 22 0.410941 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-2.219422D+00 + MO Center= -3.4D-17, -6.7D-17, 2.4D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.992718 1 As dzz 18 -0.525050 1 As dxx - 21 -0.467668 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-8.360448D-01 - MO Center= -4.8D-16, 3.6D-16, 6.8D-11, r^2= 1.3D+00 + 23 0.982322 1 As dzz 18 -0.552902 1 As dxx + 21 -0.429420 1 As dyy 20 -0.189286 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-8.573131D-01 + MO Center= -5.1D-16, 3.6D-16, 6.0D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.611755 1 As s 5 0.419540 1 As s - 3 -0.395536 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.854663D-01 - MO Center= 1.6D-15, -6.7D-15, -2.2D-11, r^2= 2.0D+00 + 4 0.613291 1 As s 5 0.424242 1 As s + 3 -0.399554 1 As s + + Vector 16 Occ=1.000000D+00 E=-4.020185D-01 + MO Center= 3.8D-17, 2.9D-15, 4.1D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.848198 1 As pz 11 -0.328855 1 As pz - 17 -0.277066 1 As pz - - Vector 17 Occ=1.000000D+00 E=-3.854663D-01 - MO Center= 1.5D-15, 4.6D-15, 3.3D-11, r^2= 2.0D+00 + 12 0.800623 1 As px 9 -0.310548 1 As px + 13 -0.280835 1 As py 15 -0.260406 1 As px + + Vector 17 Occ=1.000000D+00 E=-4.020185D-01 + MO Center= 3.7D-17, -2.4D-16, 4.4D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.777760 1 As py 12 0.338422 1 As px - 10 -0.301545 1 As py 16 -0.254057 1 As py - - Vector 18 Occ=1.000000D+00 E=-3.854663D-01 - MO Center= -3.1D-15, 2.6D-15, 3.3D-11, r^2= 2.0D+00 + 14 0.841932 1 As pz 11 -0.326571 1 As pz + 17 -0.273842 1 As pz + + Vector 18 Occ=1.000000D+00 E=-4.020185D-01 + MO Center= -7.9D-16, -1.7D-15, 1.9D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.777760 1 As px 13 -0.338422 1 As py - 9 -0.301545 1 As px 15 -0.254057 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.836560D-01 - MO Center= -8.1D-15, 6.2D-14, -3.8D-12, r^2= 5.6D+00 + 13 0.796235 1 As py 10 -0.308846 1 As py + 12 0.275298 1 As px 16 -0.258979 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.713149D-01 + MO Center= 7.9D-15, 2.3D-14, -1.2D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.277797 1 As py 13 1.100874 1 As py - 10 -0.298254 1 As py 15 -0.169723 1 As px - - Vector 20 Occ=0.000000D+00 E= 2.836560D-01 - MO Center= -1.8D-14, -2.5D-15, -3.8D-12, r^2= 5.6D+00 + 16 1.207194 1 As py 13 1.039316 1 As py + 15 0.450293 1 As px 12 0.387673 1 As px + 10 -0.281615 1 As py + + Vector 20 Occ=0.000000D+00 E= 2.713149D-01 + MO Center= -4.6D-14, 1.7D-14, -1.1D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.277797 1 As px 12 1.100874 1 As px - 9 -0.298254 1 As px 16 0.169723 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.836560D-01 - MO Center= -2.3D-14, 2.2D-14, 9.0D-09, r^2= 5.6D+00 + 15 1.181433 1 As px 12 1.017137 1 As px + 16 -0.430110 1 As py 13 -0.370297 1 As py + 17 0.285141 1 As pz 9 -0.275605 1 As px + 14 0.245488 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.713149D-01 + MO Center= -5.5D-14, 3.1D-14, 2.8D-13, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.289020 1 As pz 14 1.110542 1 As pz - 11 -0.300874 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.861690D-01 - MO Center= 4.9D-14, -8.1D-14, -9.0D-09, r^2= 4.2D+00 + 17 1.256494 1 As pz 14 1.081759 1 As pz + 11 -0.293116 1 As pz 15 -0.252065 1 As px + 12 -0.217012 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.726713D-01 + MO Center= 9.2D-14, -7.0D-14, -2.6D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.211875 1 As s 4 -1.723335 1 As s - 24 -0.643667 1 As dxx 27 -0.643667 1 As dyy - 29 -0.643667 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 5.072828D-01 - MO Center= 6.5D-14, -1.0D-14, -3.9D-11, r^2= 1.8D+00 + 5 3.209374 1 As s 4 -1.722965 1 As s + 24 -0.642311 1 As dxx 27 -0.642311 1 As dyy + 29 -0.642311 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.986812D-01 + MO Center= -1.6D-16, 6.0D-17, -5.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.019197 1 As dzz 27 -0.568099 1 As dyy - 24 -0.451098 1 As dxx 23 -0.239512 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 5.072828D-01 - MO Center= 1.7D-13, -1.8D-14, -1.7D-13, r^2= 1.8D+00 + 24 0.983938 1 As dxx 29 -0.627045 1 As dzz + 25 -0.380191 1 As dxy 27 -0.356893 1 As dyy + 18 -0.231403 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.986812D-01 + MO Center= 2.2D-16, 9.3D-16, -7.0D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.916426 1 As dxx 27 -0.848857 1 As dyy - 18 -0.215361 1 As dxx 21 0.199482 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 5.072828D-01 - MO Center= -2.2D-13, -2.3D-13, -2.9D-11, r^2= 1.8D+00 + 27 0.947319 1 As dyy 29 -0.795286 1 As dzz + 21 -0.222791 1 As dyy 23 0.187036 1 As dzz + 24 -0.152033 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 4.986812D-01 + MO Center= 1.5D-15, -3.7D-15, -8.7D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.767241 1 As dxz 20 -0.415303 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 5.072828D-01 - MO Center= 4.1D-14, 3.5D-14, -2.9D-11, r^2= 1.8D+00 + 25 1.722120 1 As dxy 19 -0.405009 1 As dxy + 24 0.225590 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 4.986812D-01 + MO Center= 3.6D-17, -1.6D-16, -2.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.767335 1 As dyz 22 -0.415325 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 5.072828D-01 - MO Center= -5.2D-14, 2.3D-13, -2.2D-15, r^2= 1.8D+00 + 28 1.749982 1 As dyz 22 -0.411561 1 As dyz + 26 -0.222481 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 4.986812D-01 + MO Center= -4.9D-18, 4.1D-18, -1.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.769128 1 As dxy 19 -0.415746 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.392668D+00 - MO Center= 1.7D-17, 2.0D-17, -2.6D-12, r^2= 2.5D+00 + 26 1.749313 1 As dxz 20 -0.411404 1 As dxz + 28 0.223688 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.384797D+00 + MO Center= -2.3D-17, 4.5D-17, 9.7D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.350448 1 As s 24 -1.806079 1 As dxx - 27 -1.806079 1 As dyy 29 -1.806079 1 As dzz - 4 0.851743 1 As s 3 -0.588200 1 As s - 2 0.187850 1 As s 18 -0.162504 1 As dxx - 21 -0.162504 1 As dyy 23 -0.162504 1 As dzz - - + 5 3.353442 1 As s 24 -1.807390 1 As dxx + 27 -1.807390 1 As dyy 29 -1.807390 1 As dzz + 4 0.850318 1 As s 3 -0.583757 1 As s + 2 0.187879 1 As s 18 -0.164588 1 As dxx + 21 -0.164588 1 As dyy 23 -0.164588 1 As dzz + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.030085D+01 - MO Center= -3.8D-15, -1.7D-14, -9.7D-14, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.035246D+01 + MO Center= 1.8D-17, -1.7D-17, 3.1D-19, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.977720 1 As pz 7 0.168401 1 As py - - Vector 6 Occ=1.000000D+00 E=-8.113289D+00 - MO Center= -7.3D-17, 3.0D-17, 1.7D-12, r^2= 1.2D-01 + 7 0.983034 1 As py + + Vector 6 Occ=1.000000D+00 E=-8.148538D+00 + MO Center= -4.4D-17, -3.5D-17, -1.3D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.163358 1 As s 2 -0.485361 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.965333D+00 - MO Center= 2.7D-14, -2.0D-14, -5.5D-13, r^2= 1.3D-01 + 3 1.161907 1 As s 2 -0.485734 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.996604D+00 + MO Center= -4.3D-17, 2.0D-17, -4.8D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.085029 1 As pz 8 0.434129 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.965333D+00 - MO Center= -2.6D-14, -6.5D-16, 7.7D-13, r^2= 1.3D-01 + 11 1.033294 1 As pz 8 0.413511 1 As pz + 10 -0.311612 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.996604D+00 + MO Center= -1.0D-17, -2.6D-16, 1.3D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.084862 1 As px 6 0.434062 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.965333D+00 - MO Center= -4.9D-16, 2.1D-14, 7.7D-13, r^2= 1.3D-01 + 9 1.047514 1 As px 6 0.419201 1 As px + 10 -0.282624 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.996604D+00 + MO Center= 3.3D-16, -1.8D-16, -3.0D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.084951 1 As py 7 0.434098 1 As py - - Vector 10 Occ=1.000000D+00 E=-2.183757D+00 - MO Center= -5.2D-15, -3.3D-15, -1.3D-16, r^2= 1.6D-01 + 10 1.000606 1 As py 7 0.400429 1 As py + 11 0.330856 1 As pz 9 0.259832 1 As px + + Vector 10 Occ=1.000000D+00 E=-2.206926D+00 + MO Center= -1.1D-16, -5.0D-17, 2.0D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.866160 1 As dyy 18 0.857852 1 As dxx - - Vector 11 Occ=1.000000D+00 E=-2.183757D+00 - MO Center= 8.2D-15, -3.0D-15, -8.1D-17, r^2= 1.6D-01 + 22 1.487091 1 As dyz 19 -0.847392 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-2.206926D+00 + MO Center= 4.6D-17, 1.7D-16, -1.2D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.724033 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-2.183757D+00 - MO Center= 1.4D-14, 2.6D-15, -9.6D-13, r^2= 1.6D-01 + 21 0.840046 1 As dyy 23 -0.610472 1 As dzz + 19 -0.568243 1 As dxy 22 -0.450311 1 As dyz + 20 0.430384 1 As dxz 18 -0.229574 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-2.206926D+00 + MO Center= -1.3D-16, -4.3D-17, -6.6D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.719778 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-2.183757D+00 - MO Center= -7.3D-15, -9.0D-15, -9.6D-13, r^2= 1.6D-01 + 19 1.278302 1 As dxy 22 0.591135 1 As dyz + 23 -0.497478 1 As dzz 20 -0.430068 1 As dxz + 21 0.373356 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-2.206926D+00 + MO Center= 9.0D-18, 6.0D-17, 4.5D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.719509 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-2.183757D+00 - MO Center= -9.6D-15, 1.3D-14, -1.3D-12, r^2= 1.6D-01 + 18 0.956265 1 As dxx 23 -0.597738 1 As dzz + 21 -0.358527 1 As dyy 19 -0.299173 1 As dxy + 22 -0.286555 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-2.206926D+00 + MO Center= 6.6D-17, 4.2D-19, -1.6D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.994995 1 As dzz 18 -0.504835 1 As dxx - 21 -0.490160 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-6.061981D-01 - MO Center= -4.0D-17, -8.9D-16, -1.3D-10, r^2= 1.3D+00 + 20 1.611103 1 As dxz 19 0.456610 1 As dxy + 22 0.356723 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-6.225827D-01 + MO Center= -1.6D-16, 2.0D-16, 4.1D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.590335 1 As s 5 0.487431 1 As s - 3 -0.412693 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.635534D-03 - MO Center= -7.5D-16, 8.8D-16, -1.8D-12, r^2= 3.1D+00 + 4 0.589868 1 As s 5 0.503313 1 As s + 3 -0.414336 1 As s + + Vector 16 Occ=0.000000D+00 E=-2.100552D-02 + MO Center= -2.3D-17, 1.4D-16, 6.2D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.562777 1 As px 12 -0.488033 1 As px - 16 -0.226272 1 As py 9 0.220958 1 As px - 13 0.196221 1 As py - - Vector 17 Occ=0.000000D+00 E=-1.635534D-03 - MO Center= 4.4D-16, 1.3D-15, -1.8D-12, r^2= 3.1D+00 + 17 0.532304 1 As pz 14 -0.419439 1 As pz + 15 0.312621 1 As px 12 -0.246336 1 As px + 11 0.193645 1 As pz + + Vector 17 Occ=0.000000D+00 E=-2.100552D-02 + MO Center= -1.1D-16, 1.3D-16, 3.4D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.562777 1 As py 13 -0.488033 1 As py - 15 0.226272 1 As px 10 0.220958 1 As py - 12 -0.196221 1 As px - - Vector 18 Occ=0.000000D+00 E=-1.635533D-03 - MO Center= -1.3D-16, 1.1D-16, -1.7D-10, r^2= 3.1D+00 + 15 0.547827 1 As px 12 -0.431670 1 As px + 17 -0.312631 1 As pz 14 0.246343 1 As pz + 9 0.199292 1 As px + + Vector 18 Occ=0.000000D+00 E=-2.100552D-02 + MO Center= -3.0D-16, -8.2D-18, 2.4D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.606562 1 As pz 14 -0.526003 1 As pz - 11 0.238149 1 As pz - - Vector 19 Occ=0.000000D+00 E= 3.088330D-01 - MO Center= 1.8D-15, 2.0D-15, -6.7D-09, r^2= 4.2D+00 + 16 0.616262 1 As py 13 -0.485595 1 As py + 10 0.224188 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.832193D-01 + MO Center= -1.5D-15, 2.3D-15, 7.8D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.263014 1 As s 4 -1.717093 1 As s - 24 -0.675011 1 As dxx 27 -0.675011 1 As dyy - 29 -0.675011 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.471821D-01 - MO Center= -4.4D-17, -1.3D-15, -2.2D-12, r^2= 4.5D+00 + 5 3.282499 1 As s 4 -1.711358 1 As s + 24 -0.686390 1 As dxx 27 -0.686390 1 As dyy + 29 -0.686390 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.217062D-01 + MO Center= 4.0D-17, 1.9D-15, -8.3D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.268428 1 As py 16 1.146957 1 As py - 10 -0.369835 1 As py 12 -0.259162 1 As px - 15 -0.234344 1 As px - - Vector 21 Occ=0.000000D+00 E= 3.471821D-01 - MO Center= -4.9D-15, -9.6D-16, -2.2D-12, r^2= 4.5D+00 + 13 1.129265 1 As py 16 1.000841 1 As py + 14 -0.655498 1 As pz 17 -0.580952 1 As pz + 10 -0.330738 1 As py 11 0.191982 1 As pz + + Vector 21 Occ=0.000000D+00 E= 3.217062D-01 + MO Center= 2.4D-15, -3.8D-16, -1.3D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.268428 1 As px 15 1.146957 1 As px - 9 -0.369835 1 As px 13 0.259162 1 As py - 16 0.234344 1 As py - - Vector 22 Occ=0.000000D+00 E= 3.471821D-01 - MO Center= 3.0D-15, -3.0D-17, 6.9D-09, r^2= 4.5D+00 + 12 1.288922 1 As px 15 1.142341 1 As px + 9 -0.377498 1 As px 14 -0.179830 1 As pz + 17 -0.159379 1 As pz + + Vector 22 Occ=0.000000D+00 E= 3.217062D-01 + MO Center= -1.4D-15, -3.9D-15, -6.9D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.294633 1 As pz 17 1.170652 1 As pz - 11 -0.377476 1 As pz - - Vector 23 Occ=0.000000D+00 E= 6.070005D-01 - MO Center= 1.8D-14, -1.3D-14, 1.2D-16, r^2= 1.8D+00 + 14 1.114856 1 As pz 17 0.988070 1 As pz + 13 0.646853 1 As py 16 0.573290 1 As py + 11 -0.326518 1 As pz 12 0.208803 1 As px + 10 -0.189449 1 As py 15 0.185057 1 As px + + Vector 23 Occ=0.000000D+00 E= 5.956375D-01 + MO Center= 4.0D-16, -2.6D-16, -6.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.758493 1 As dxy 19 -0.397619 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 6.070005D-01 - MO Center= -7.0D-15, -1.1D-14, 1.7D-15, r^2= 1.8D+00 + 28 1.321985 1 As dyz 25 -0.770954 1 As dxy + 26 -0.655366 1 As dxz 29 -0.335462 1 As dzz + 22 -0.298616 1 As dyz 24 0.242520 1 As dxx + 19 0.174146 1 As dxy + + Vector 24 Occ=0.000000D+00 E= 5.956375D-01 + MO Center= 2.1D-16, -2.8D-19, -9.0D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.888008 1 As dxx 27 -0.870229 1 As dyy - 18 -0.200791 1 As dxx 21 0.196771 1 As dyy - 25 -0.197734 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 6.070005D-01 - MO Center= -7.9D-16, 1.8D-14, 4.1D-12, r^2= 1.8D+00 + 24 0.929448 1 As dxx 29 -0.651100 1 As dzz + 28 -0.599710 1 As dyz 27 -0.278348 1 As dyy + 18 -0.209948 1 As dxx 26 0.178963 1 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.956375D-01 + MO Center= -6.7D-17, -1.9D-16, -3.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.687818 1 As dxz 28 -0.531661 1 As dyz - 20 -0.381639 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 6.070005D-01 - MO Center= -4.2D-14, -7.2D-14, 4.1D-12, r^2= 1.8D+00 + 27 0.939873 1 As dyy 29 -0.711975 1 As dzz + 25 0.480082 1 As dxy 24 -0.227899 1 As dxx + 21 -0.212303 1 As dyy 23 0.160824 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 5.956375D-01 + MO Center= 1.5D-16, 1.1D-16, -4.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.686909 1 As dyz 26 0.531246 1 As dxz - 22 -0.381433 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 6.070005D-01 - MO Center= 3.3D-14, 7.4D-14, 5.6D-12, r^2= 1.8D+00 + 26 1.614450 1 As dxz 28 0.710513 1 As dyz + 20 -0.364679 1 As dxz 22 -0.160494 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 5.956375D-01 + MO Center= 2.5D-17, 5.4D-16, -1.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.020943 1 As dzz 27 -0.525823 1 As dyy - 24 -0.495120 1 As dxx 23 -0.230849 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.419726D+00 - MO Center= -8.6D-17, -9.7D-17, 1.3D-10, r^2= 2.4D+00 + 25 1.511242 1 As dxy 28 0.716254 1 As dyz + 19 -0.341366 1 As dxy 27 -0.271122 1 As dyy + 24 0.258889 1 As dxx 26 -0.230793 1 As dxz + 22 -0.161791 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.402151D+00 + MO Center= -2.8D-17, 2.7D-17, 1.1D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.293022 1 As s 24 -1.796655 1 As dxx - 27 -1.796655 1 As dyy 29 -1.796655 1 As dzz - 4 0.881132 1 As s 3 -0.572723 1 As s - 2 0.190584 1 As s 18 -0.167760 1 As dxx - 21 -0.167760 1 As dyy 23 -0.167760 1 As dzz - + 5 3.272791 1 As s 24 -1.793209 1 As dxx + 27 -1.793209 1 As dyy 29 -1.793209 1 As dzz + 4 0.890929 1 As s 3 -0.567097 1 As s + 2 0.191303 1 As s 18 -0.169405 1 As dxx + 21 -0.169405 1 As dyy 23 -0.169405 1 As dzz + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 9 8 10 - overlap 1.000 1.000 0.897 0.947 0.848 1.000 1.000 0.940 0.940 0.989 + beta 1 2 4 3 5 6 9 7 7 11 + overlap 1.000 1.000 0.915 0.924 0.987 1.000 0.982 0.712 0.697 0.738 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 18 17 16 20 21 - overlap 0.990 0.999 0.999 0.999 1.000 0.965 0.964 0.964 0.962 0.962 + beta 10 12 14 13 15 17 16 18 20 21 + overlap 0.951 0.754 0.869 0.636 1.000 0.749 0.787 0.920 0.793 0.864 alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 27 24 25 26 23 28 29 - overlap 0.965 1.000 0.998 0.993 0.966 0.966 0.994 1.000 1.000 + beta 22 19 24 25 27 23 26 28 29 + overlap 0.820 1.000 0.923 0.958 0.909 0.801 0.956 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7507 (Exact = 3.7500) - - - Task times cpu: 8.1s wall: 8.1s + = 3.7508 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.82E-4 2.86E-4 2.88E-4 4.80E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.50E-2 6.60E-2 6.70E-2 6.74E-2 6.74E-2 6.75E-2 6.75E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.26 0.26 0.26 0.27 0.27 0.27 4.44E-2 0.0 0.0 0.0 +dft:xcrho 48 63 78 3.80E-2 3.87E-2 4.00E-2 3.81E-2 3.91E-2 4.10E-2 5.25E-4 0.0 0.0 0.0 +dft:tabcd 48 63 78 2.50E-2 2.75E-2 3.00E-2 2.87E-2 2.98E-2 3.07E-2 3.93E-4 0.0 0.0 0.0 +dft:ebf 48 63 78 1.30E-2 1.45E-2 1.60E-2 1.41E-2 1.45E-2 1.50E-2 1.92E-4 0.0 0.0 0.0 +dft:excf 48 63 78 1.60E-2 1.65E-2 1.70E-2 1.48E-2 1.53E-2 1.59E-2 2.03E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 1.76E-3 1.77E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.65E-5 4.78E-5 5.05E-5 8.42E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.45E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.00E-3 5.00E-3 4.85E-3 4.85E-3 4.85E-3 8.09E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.26 0.26 0.26 0.27 0.27 0.27 4.46E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.50E-3 4.00E-3 3.68E-3 3.77E-3 3.80E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 1.05E-2 1.30E-2 1.26E-2 1.26E-2 1.26E-2 1.26E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.35 0.35 0.35 0.36 0.36 0.36 0.36 0.0 0.0 0.0 +dft:total 1 1 1 0.36 0.37 0.37 0.38 0.38 0.38 0.38 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + Task times cpu: 0.4s wall: 0.4s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -36043,12 +27601,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -36060,7 +27618,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -36075,7 +27633,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -36084,18 +27642,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PW6B95 Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -36104,384 +27656,1710 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 28.4 + Time prior to 1st pass: 28.4 - Time after variat. SCF: 485.4 - Time prior to 1st pass: 485.4 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.5593682222 -2.24D+03 1.31D-02 2.36D-02 486.6 - 3.03D-03 5.58D-03 - d= 0,ls=0.0,diis 2 -2235.5793226933 -2.00D-02 2.59D-03 2.05D-03 487.9 - 1.50D-03 9.01D-04 - d= 0,ls=0.0,diis 3 -2235.5805361677 -1.21D-03 1.37D-03 1.47D-04 489.1 - 1.03D-03 8.84D-05 - d= 0,ls=0.0,diis 4 -2235.5807355492 -1.99D-04 1.97D-04 1.96D-06 490.4 - 3.60D-04 7.45D-06 - d= 0,ls=0.0,diis 5 -2235.5807434279 -7.88D-06 2.57D-05 7.45D-08 491.6 - 5.72D-05 1.54D-07 - d= 0,ls=0.0,diis 6 -2235.5807435853 -1.57D-07 2.54D-06 1.20D-09 492.9 - 7.80D-07 6.15D-11 + d= 0,ls=0.0,diis 1 -2236.5927094145 -2.24D+03 1.31D-02 2.40D-02 28.5 + 3.01D-03 6.11D-03 + d= 0,ls=0.0,diis 2 -2236.6129957341 -2.03D-02 2.56D-03 2.11D-03 28.5 + 1.58D-03 8.96D-04 + d= 0,ls=0.0,diis 3 -2236.6142137955 -1.22D-03 1.39D-03 1.53D-04 28.6 + 1.03D-03 8.54D-05 + d= 0,ls=0.0,diis 4 -2236.6144127100 -1.99D-04 1.89D-04 1.89D-06 28.6 + 2.99D-04 6.32D-06 + d= 0,ls=0.0,diis 5 -2236.6144192032 -6.49D-06 2.30D-05 6.62D-08 28.7 + 4.30D-05 1.22D-07 + d= 0,ls=0.0,diis 6 -2236.6144193201 -1.17D-07 2.24D-06 9.73D-10 28.7 + 5.38D-07 4.67D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2235.580743585304 - One electron energy = -3112.676839051950 - Coulomb energy = 960.270357456876 - Exchange-Corr. energy = -83.174261990230 + Total DFT energy = -2236.614419320069 + One electron energy = -3112.730595750873 + Coulomb energy = 960.326543351124 + Exchange-Corr. energy = -84.210366920320 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 33.000000008917 - - Total iterative time = 7.5s + Numeric. integr. density = 33.000000008890 + Total iterative time = 0.3s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.031157D+01 - MO Center= -5.5D-16, -5.0D-16, 2.4D-14, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.036243D+01 + MO Center= -3.2D-17, 3.7D-17, 8.3D-18, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.992399 1 As pz - - Vector 6 Occ=1.000000D+00 E=-8.129318D+00 - MO Center= -2.2D-16, 2.9D-17, -6.4D-13, r^2= 1.2D-01 + 6 0.744768 1 As px 7 -0.488863 1 As py + 8 -0.438121 1 As pz + + Vector 6 Occ=1.000000D+00 E=-8.164989D+00 + MO Center= -1.6D-16, 2.0D-16, -7.8D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.165375 1 As s 2 -0.485250 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.987316D+00 - MO Center= 5.5D-16, -3.5D-15, 3.4D-13, r^2= 1.3D-01 + 3 1.164056 1 As s 2 -0.485518 1 As s + + Vector 7 Occ=1.000000D+00 E=-6.018972D+00 + MO Center= -3.0D-18, -6.4D-17, 1.3D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.085612 1 As pz 8 0.434264 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.987316D+00 - MO Center= -1.6D-15, 3.2D-15, -2.1D-13, r^2= 1.3D-01 + 10 1.044399 1 As py 7 0.417875 1 As py + 9 0.245425 1 As px 11 0.165430 1 As pz + + Vector 8 Occ=1.000000D+00 E=-6.018972D+00 + MO Center= 2.7D-16, 1.7D-16, 6.8D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.973570 1 As py 9 -0.480331 1 As px - 7 0.389445 1 As py 6 -0.192141 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.987316D+00 - MO Center= 1.5D-15, 3.6D-16, -2.1D-13, r^2= 1.3D-01 + 11 0.934369 1 As pz 9 0.486341 1 As px + 8 0.373851 1 As pz 10 -0.262288 1 As py + 6 0.194590 1 As px + + Vector 9 Occ=1.000000D+00 E=-6.018972D+00 + MO Center= 6.3D-17, -1.6D-16, -2.9D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.973591 1 As px 10 0.480329 1 As py - 6 0.389454 1 As px 7 0.192140 1 As py - - Vector 10 Occ=1.000000D+00 E=-2.196331D+00 - MO Center= -2.1D-15, 1.7D-15, 5.9D-17, r^2= 1.6D-01 + 9 0.938940 1 As px 11 -0.527215 1 As pz + 6 0.375680 1 As px 8 -0.210945 1 As pz + + Vector 10 Occ=1.000000D+00 E=-2.219160D+00 + MO Center= -3.7D-17, -1.5D-16, -4.3D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.719401 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-2.196331D+00 - MO Center= -1.9D-15, 5.5D-18, 2.9D-16, r^2= 1.6D-01 + 22 1.586358 1 As dyz 21 -0.338334 1 As dyy + 20 0.243467 1 As dxz 19 -0.199541 1 As dxy + 23 0.182016 1 As dzz 18 0.156317 1 As dxx + + Vector 11 Occ=1.000000D+00 E=-2.219160D+00 + MO Center= -3.4D-17, 4.3D-17, -7.4D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.877926 1 As dxx 21 -0.840529 1 As dyy - - Vector 12 Occ=1.000000D+00 E=-2.196331D+00 - MO Center= 2.4D-15, -1.1D-16, 1.4D-13, r^2= 1.6D-01 + 21 0.895680 1 As dyy 18 -0.638164 1 As dxx + 22 0.505776 1 As dyz 19 -0.380497 1 As dxy + 23 -0.257516 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-2.219160D+00 + MO Center= -3.9D-16, -4.3D-17, -1.5D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.718845 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-2.196331D+00 - MO Center= 1.8D-15, -1.8D-15, 1.4D-13, r^2= 1.6D-01 + 19 1.426347 1 As dxy 18 -0.471063 1 As dxx + 23 0.431963 1 As dzz 20 -0.233033 1 As dxz + 22 0.225568 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.219160D+00 + MO Center= -9.5D-17, 4.2D-17, -2.3D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.718827 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-2.196331D+00 - MO Center= -3.7D-17, 1.0D-16, 1.8D-13, r^2= 1.6D-01 + 20 1.315875 1 As dxz 23 0.558336 1 As dzz + 18 -0.401659 1 As dxx 22 -0.358410 1 As dyz + 19 -0.323227 1 As dxy 21 -0.156677 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-2.219160D+00 + MO Center= -5.4D-17, 3.1D-17, 1.6D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.992597 1 As dzz 21 -0.528675 1 As dyy - 18 -0.463921 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-8.364017D-01 - MO Center= 7.1D-16, -3.8D-17, -1.5D-11, r^2= 1.3D+00 + 20 1.052187 1 As dxz 19 0.797595 1 As dxy + 23 -0.623530 1 As dzz 18 0.414302 1 As dxx + 21 0.209227 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-8.569702D-01 + MO Center= 2.6D-16, -6.0D-16, 1.4D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.612117 1 As s 5 0.419236 1 As s - 3 -0.395577 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.858278D-01 - MO Center= -1.1D-15, -7.0D-16, 1.2D-11, r^2= 2.0D+00 + 4 0.613150 1 As s 5 0.424512 1 As s + 3 -0.399577 1 As s + + Vector 16 Occ=1.000000D+00 E=-4.017131D-01 + MO Center= -3.7D-15, -2.0D-15, 2.7D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.848530 1 As pz 11 -0.328941 1 As pz - 17 -0.276681 1 As pz - - Vector 17 Occ=1.000000D+00 E=-3.858278D-01 - MO Center= 5.4D-16, 4.6D-18, -5.1D-12, r^2= 2.0D+00 + 14 0.623709 1 As pz 12 -0.407971 1 As px + 13 0.406158 1 As py 11 -0.241944 1 As pz + 17 -0.203107 1 As pz 9 0.158257 1 As px + 10 -0.157554 1 As py + + Vector 17 Occ=1.000000D+00 E=-4.017131D-01 + MO Center= 1.2D-15, -3.8D-15, -3.4D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.841781 1 As px 9 -0.326325 1 As px - 15 -0.274480 1 As px - - Vector 18 Occ=1.000000D+00 E=-3.858278D-01 - MO Center= 3.0D-17, 7.8D-16, -5.1D-12, r^2= 2.0D+00 + 12 0.656736 1 As px 13 0.531141 1 As py + 9 -0.254756 1 As px 15 -0.213862 1 As px + 10 -0.206036 1 As py 16 -0.172962 1 As py + + Vector 18 Occ=1.000000D+00 E=-4.017131D-01 + MO Center= -2.3D-15, 5.8D-16, -2.7D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.841781 1 As py 10 -0.326325 1 As py - 16 -0.274480 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.833269D-01 - MO Center= 1.0D-14, -8.6D-14, 7.2D-13, r^2= 5.6D+00 + 14 -0.569561 1 As pz 13 0.522822 1 As py + 12 -0.350250 1 As px 11 0.220939 1 As pz + 10 -0.202809 1 As py 17 0.185474 1 As pz + 16 -0.170253 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.714789D-01 + MO Center= -2.7D-14, -1.4D-13, -2.2D-13, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.280482 1 As py 13 1.102864 1 As py - 10 -0.298764 1 As py - - Vector 20 Occ=0.000000D+00 E= 2.833269D-01 - MO Center= -2.8D-14, -3.3D-15, 7.2D-13, r^2= 5.6D+00 + 17 1.085111 1 As pz 14 0.934393 1 As pz + 16 0.684052 1 As py 13 0.589040 1 As py + 11 -0.253201 1 As pz 10 -0.159617 1 As py + + Vector 20 Occ=0.000000D+00 E= 2.714789D-01 + MO Center= -2.0D-15, 4.2D-14, -2.7D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.280482 1 As px 12 1.102864 1 As px - 9 -0.298764 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.833269D-01 - MO Center= -4.2D-15, 3.0D-14, 3.4D-09, r^2= 5.6D+00 + 16 1.092114 1 As py 13 0.940424 1 As py + 17 -0.683935 1 As pz 14 -0.588939 1 As pz + 10 -0.254835 1 As py 11 0.159590 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.714789D-01 + MO Center= -1.1D-13, 3.4D-15, 1.1D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.289102 1 As pz 14 1.110289 1 As pz - 11 -0.300775 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.857633D-01 - MO Center= 2.2D-14, 5.9D-14, -3.4D-09, r^2= 4.2D+00 + 15 1.282159 1 As px 12 1.104072 1 As px + 9 -0.299180 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.728369D-01 + MO Center= 1.3D-13, 9.3D-14, 2.4D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.211390 1 As s 4 -1.723405 1 As s - 24 -0.643354 1 As dxx 27 -0.643354 1 As dyy - 29 -0.643354 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 5.067695D-01 - MO Center= -4.2D-15, 9.1D-16, 5.6D-12, r^2= 1.8D+00 + 5 3.209503 1 As s 4 -1.722967 1 As s + 24 -0.642403 1 As dxx 27 -0.642403 1 As dyy + 29 -0.642403 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.989742D-01 + MO Center= -8.0D-16, 5.7D-16, 3.4D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.020328 1 As dzz 27 -0.551394 1 As dyy - 24 -0.468934 1 As dxx 23 -0.239776 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 5.067695D-01 - MO Center= 2.9D-14, 4.4D-16, 1.2D-14, r^2= 1.8D+00 + 25 1.093013 1 As dxy 26 0.747018 1 As dxz + 27 -0.604617 1 As dyy 24 0.525151 1 As dxx + 28 -0.286307 1 As dyz 19 -0.257049 1 As dxy + 20 -0.175680 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 4.989742D-01 + MO Center= 1.5D-15, -4.6D-16, 9.8D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.907355 1 As dxx 27 -0.859789 1 As dyy - 18 -0.213228 1 As dxx 21 0.202050 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 5.067695D-01 - MO Center= -1.6D-17, -8.5D-15, 4.5D-12, r^2= 1.8D+00 + 29 0.852151 1 As dzz 24 -0.729954 1 As dxx + 28 0.540740 1 As dyz 25 0.533117 1 As dxy + 23 -0.200404 1 As dzz 18 0.171667 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 4.989742D-01 + MO Center= 5.2D-15, 4.1D-15, -3.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.732915 1 As dyz 22 -0.407234 1 As dyz - 26 -0.356417 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 5.067695D-01 - MO Center= -3.1D-14, -2.7D-14, 4.5D-12, r^2= 1.8D+00 + 25 1.283247 1 As dxy 26 -0.601923 1 As dxz + 27 0.586105 1 As dyy 29 -0.439223 1 As dzz + 19 -0.301787 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 4.989742D-01 + MO Center= -3.4D-16, -3.5D-16, 1.9D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.732820 1 As dxz 20 -0.407212 1 As dxz - 28 0.356421 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 5.067695D-01 - MO Center= 6.1D-15, 3.5D-14, 3.3D-16, r^2= 1.8D+00 + 28 1.655068 1 As dyz 22 -0.389230 1 As dyz + 24 0.313694 1 As dxx 29 -0.260456 1 As dzz + 26 0.225300 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 4.989742D-01 + MO Center= 1.4D-15, 2.8D-15, -1.6D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.769044 1 As dxy 19 -0.415724 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.391900D+00 - MO Center= 2.3D-18, -1.8D-17, -6.4D-12, r^2= 2.5D+00 + 26 1.467433 1 As dxz 27 0.562573 1 As dyy + 20 -0.345103 1 As dxz 24 -0.338731 1 As dxx + 29 -0.223841 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.385039D+00 + MO Center= -1.6D-17, -3.7D-17, 2.0D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.350905 1 As s 24 -1.806167 1 As dxx - 27 -1.806167 1 As dyy 29 -1.806167 1 As dzz - 4 0.851377 1 As s 3 -0.588297 1 As s - 2 0.187807 1 As s 18 -0.162453 1 As dxx - 21 -0.162453 1 As dyy 23 -0.162453 1 As dzz - - + 5 3.353295 1 As s 24 -1.807365 1 As dxx + 27 -1.807365 1 As dyy 29 -1.807365 1 As dzz + 4 0.850409 1 As s 3 -0.583719 1 As s + 2 0.187888 1 As s 18 -0.164603 1 As dxx + 21 -0.164603 1 As dyy 23 -0.164603 1 As dzz + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.030140D+01 - MO Center= -2.7D-15, 5.7D-18, -1.4D-16, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.035233D+01 + MO Center= 8.1D-18, -9.1D-18, 2.5D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.979335 1 As px 8 -0.162457 1 As pz - - Vector 6 Occ=1.000000D+00 E=-8.113206D+00 - MO Center= -8.0D-17, 2.5D-17, -4.7D-13, r^2= 1.2D-01 + 8 0.975302 1 As pz 7 -0.179848 1 As py + + Vector 6 Occ=1.000000D+00 E=-8.148274D+00 + MO Center= 3.9D-17, -1.3D-16, -2.2D-16, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.163293 1 As s 2 -0.485363 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.965403D+00 - MO Center= -9.8D-16, 4.6D-15, -1.9D-13, r^2= 1.3D-01 + 3 1.161897 1 As s 2 -0.485733 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.996348D+00 + MO Center= -4.6D-18, 2.6D-18, -4.6D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.061343 1 As py 7 0.424649 1 As py - 9 -0.226708 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.965403D+00 - MO Center= -4.8D-15, -8.0D-16, -1.9D-13, r^2= 1.3D-01 + 9 1.015187 1 As px 6 0.406264 1 As px + 11 0.373638 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.996348D+00 + MO Center= 8.1D-17, 1.9D-16, 4.6D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.061307 1 As px 6 0.424635 1 As px - 10 0.226895 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.965403D+00 - MO Center= 5.8D-15, -3.8D-15, 1.9D-13, r^2= 1.3D-01 + 11 0.905419 1 As pz 10 0.467200 1 As py + 9 -0.374334 1 As px 8 0.362336 1 As pz + 7 0.186967 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.996348D+00 + MO Center= -4.0D-17, -3.4D-16, -2.9D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.085193 1 As pz 8 0.434192 1 As pz - - Vector 10 Occ=1.000000D+00 E=-2.184101D+00 - MO Center= -5.2D-16, -1.9D-15, 1.8D-17, r^2= 1.6D-01 + 10 0.975671 1 As py 11 -0.467757 1 As pz + 7 0.390450 1 As py 8 -0.187190 1 As pz + + Vector 10 Occ=1.000000D+00 E=-2.206691D+00 + MO Center= -1.2D-16, 1.4D-16, 4.9D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.724035 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-2.184101D+00 - MO Center= -7.5D-16, 1.2D-16, 3.1D-18, r^2= 1.6D-01 + 21 0.907265 1 As dyy 18 -0.768612 1 As dxx + 19 0.317788 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-2.206691D+00 + MO Center= -7.7D-17, -8.9D-17, -1.8D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.862019 1 As dxx 21 -0.862078 1 As dyy - - Vector 12 Occ=1.000000D+00 E=-2.184101D+00 - MO Center= 6.9D-16, -4.2D-17, 2.0D-13, r^2= 1.6D-01 + 20 1.103542 1 As dxz 19 1.010113 1 As dxy + 22 0.835143 1 As dyz + + Vector 12 Occ=1.000000D+00 E=-2.206691D+00 + MO Center= 2.0D-16, -1.2D-16, 6.2D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.721889 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-2.184101D+00 - MO Center= 3.2D-16, 1.8D-15, 2.0D-13, r^2= 1.6D-01 + 20 1.267587 1 As dxz 19 -1.113131 1 As dxy + 22 -0.292660 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.206691D+00 + MO Center= -5.3D-17, 7.6D-17, 1.3D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.721807 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-2.184101D+00 - MO Center= 3.4D-16, -1.2D-16, 2.7D-13, r^2= 1.6D-01 + 22 1.101752 1 As dyz 23 -0.675377 1 As dzz + 19 -0.525172 1 As dxy 18 0.347733 1 As dxx + 20 -0.338409 1 As dxz 21 0.327644 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-2.206691D+00 + MO Center= 3.2D-17, 1.2D-17, 7.0D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.995429 1 As dzz 18 -0.497762 1 As dxx - 21 -0.497667 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-6.066946D-01 - MO Center= -7.0D-17, 2.3D-16, 1.9D-11, r^2= 1.3D+00 + 22 0.986240 1 As dyz 23 0.713110 1 As dzz + 19 -0.580347 1 As dxy 18 -0.519702 1 As dxx + 21 -0.193408 1 As dyy 20 -0.177400 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-6.227960D-01 + MO Center= -1.1D-15, 7.6D-16, -1.1D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.589158 1 As s 5 0.490460 1 As s - 3 -0.412971 1 As s - - Vector 16 Occ=0.000000D+00 E=-2.835613D-03 - MO Center= -4.5D-15, 6.2D-16, -3.0D-12, r^2= 3.1D+00 + 4 0.589911 1 As s 5 0.502679 1 As s + 3 -0.414212 1 As s + + Vector 16 Occ=0.000000D+00 E=-2.105284D-02 + MO Center= 4.8D-16, 2.2D-17, 2.4D-17, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.602398 1 As px 12 -0.517730 1 As px - 9 0.234828 1 As px - - Vector 17 Occ=0.000000D+00 E=-2.835613D-03 - MO Center= -3.3D-16, -1.4D-15, -3.0D-12, r^2= 3.1D+00 + 15 0.471058 1 As px 17 0.383695 1 As pz + 12 -0.372717 1 As px 14 -0.303592 1 As pz + 9 0.171926 1 As px 16 -0.169345 1 As py + + Vector 17 Occ=0.000000D+00 E=-2.105284D-02 + MO Center= -1.3D-16, 7.3D-17, -8.5D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.602398 1 As py 13 -0.517730 1 As py - 10 0.234828 1 As py - - Vector 18 Occ=0.000000D+00 E=-2.835613D-03 - MO Center= 4.7D-15, 1.5D-16, -3.2D-11, r^2= 3.1D+00 + 17 0.487499 1 As pz 14 -0.385725 1 As pz + 15 -0.303192 1 As px 16 0.261182 1 As py + 12 0.239895 1 As px 13 -0.206655 1 As py + 11 0.177926 1 As pz + + Vector 18 Occ=0.000000D+00 E=-2.105284D-02 + MO Center= -2.3D-16, -2.5D-16, -2.0D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.608949 1 As pz 14 -0.523360 1 As pz - 11 0.237382 1 As pz - - Vector 19 Occ=0.000000D+00 E= 3.065701D-01 - MO Center= -2.1D-15, -2.5D-15, -2.6D-11, r^2= 4.2D+00 + 16 0.548546 1 As py 13 -0.434027 1 As py + 15 0.289784 1 As px 12 -0.229287 1 As px + 10 0.200207 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.833936D-01 + MO Center= -4.6D-15, 9.0D-15, -1.0D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.263684 1 As s 4 -1.717293 1 As s - 24 -0.675583 1 As dxx 27 -0.675583 1 As dyy - 29 -0.675583 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.460566D-01 - MO Center= -1.9D-14, 1.7D-14, -3.4D-13, r^2= 4.5D+00 + 5 3.281942 1 As s 4 -1.711524 1 As s + 24 -0.686055 1 As dxx 27 -0.686055 1 As dyy + 29 -0.686055 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.219364D-01 + MO Center= -1.4D-15, 1.8D-15, 3.9D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.966276 1 As px 15 0.872093 1 As px - 13 -0.863226 1 As py 16 -0.779088 1 As py - 9 -0.281869 1 As px 10 0.251809 1 As py - - Vector 21 Occ=0.000000D+00 E= 3.460566D-01 - MO Center= 8.1D-15, 9.0D-15, -3.4D-13, r^2= 4.5D+00 + 14 1.135829 1 As pz 17 1.007525 1 As pz + 13 0.516771 1 As py 16 0.458396 1 As py + 12 -0.382821 1 As px 15 -0.339578 1 As px + 11 -0.332598 1 As pz 10 -0.151323 1 As py + + Vector 21 Occ=0.000000D+00 E= 3.219364D-01 + MO Center= -3.4D-15, -4.8D-15, 9.7D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.966276 1 As py 16 0.872093 1 As py - 12 0.863227 1 As px 15 0.779088 1 As px - 10 -0.281869 1 As py 9 -0.251809 1 As px - - Vector 22 Occ=0.000000D+00 E= 3.460566D-01 - MO Center= 1.3D-14, -2.3D-14, 3.3D-11, r^2= 4.5D+00 + 13 1.048879 1 As py 16 0.930397 1 As py + 12 0.743062 1 As px 15 0.659125 1 As px + 10 -0.307137 1 As py 14 -0.226769 1 As pz + 9 -0.217586 1 As px 17 -0.201153 1 As pz + + Vector 22 Occ=0.000000D+00 E= 3.219364D-01 + MO Center= 9.6D-15, -5.4D-15, 5.5D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.295704 1 As pz 17 1.169412 1 As pz - 11 -0.377966 1 As pz - - Vector 23 Occ=0.000000D+00 E= 6.063235D-01 - MO Center= 1.1D-14, 8.3D-15, 8.5D-17, r^2= 1.8D+00 + 12 1.002507 1 As px 15 0.889263 1 As px + 14 0.601815 1 As pz 13 -0.580097 1 As py + 17 0.533833 1 As pz 16 -0.514569 1 As py + 9 -0.293558 1 As px 11 -0.176226 1 As pz + 10 0.169866 1 As py + + Vector 23 Occ=0.000000D+00 E= 5.953392D-01 + MO Center= 3.8D-16, 2.0D-16, 5.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.769341 1 As dxy 19 -0.400092 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 6.063235D-01 - MO Center= -1.6D-14, -4.3D-15, 8.0D-15, r^2= 1.8D+00 + 26 0.989262 1 As dxz 28 0.931003 1 As dyz + 27 -0.635597 1 As dyy 29 0.451184 1 As dzz + 20 -0.223486 1 As dxz 22 -0.210324 1 As dyz + 24 0.184413 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.953392D-01 + MO Center= 1.7D-17, -1.2D-16, 8.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.905487 1 As dxx 27 -0.862272 1 As dyy - 18 -0.204753 1 As dxx 21 0.194981 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 6.063235D-01 - MO Center= 9.4D-14, -1.1D-13, 4.4D-12, r^2= 1.8D+00 + 29 0.878509 1 As dzz 26 -0.798169 1 As dxz + 24 -0.465776 1 As dxx 27 -0.412733 1 As dyy + 28 -0.391307 1 As dyz 23 -0.198465 1 As dzz + 20 0.180316 1 As dxz 25 0.152163 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 5.953392D-01 + MO Center= -5.2D-17, -2.6D-17, 6.5D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.017793 1 As dzz 27 -0.546445 1 As dyy - 24 -0.471348 1 As dxx 23 -0.230149 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 6.063235D-01 - MO Center= -6.6D-14, -1.7D-14, 3.3D-12, r^2= 1.8D+00 + 24 0.889640 1 As dxx 27 -0.673387 1 As dyy + 26 -0.578394 1 As dxz 28 -0.453047 1 As dyz + 29 -0.216253 1 As dzz 18 -0.200980 1 As dxx + 21 0.152126 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 5.953392D-01 + MO Center= -6.2D-17, -3.0D-16, 4.0D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.759643 1 As dxz 20 -0.397900 1 As dxz - 28 0.173969 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 6.063235D-01 - MO Center= -2.3D-14, 1.2D-13, 3.3D-12, r^2= 1.8D+00 + 25 1.645123 1 As dxy 28 0.516890 1 As dyz + 19 -0.371652 1 As dxy 26 -0.321251 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 5.953392D-01 + MO Center= 1.0D-16, -1.8D-16, 6.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.757685 1 As dyz 22 -0.397457 1 As dyz - 26 -0.169247 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.418933D+00 - MO Center= -8.4D-18, -1.8D-17, 8.7D-13, r^2= 2.4D+00 + 28 1.280305 1 As dyz 26 -1.038287 1 As dxz + 25 -0.624965 1 As dxy 22 -0.289236 1 As dyz + 20 0.234561 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.402176D+00 + MO Center= -7.6D-17, 3.4D-18, -6.9D-17, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.291915 1 As s 24 -1.796462 1 As dxx - 27 -1.796462 1 As dyy 29 -1.796462 1 As dzz - 4 0.881635 1 As s 3 -0.572480 1 As s - 2 0.190619 1 As s 18 -0.167821 1 As dxx - 21 -0.167821 1 As dyy 23 -0.167821 1 As dzz + 5 3.273407 1 As s 24 -1.793319 1 As dxx + 27 -1.793319 1 As dyy 29 -1.793319 1 As dzz + 4 0.890688 1 As s 3 -0.567217 1 As s + 2 0.191293 1 As s 18 -0.169388 1 As dxx + 21 -0.169388 1 As dyy 23 -0.169388 1 As dzz + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 9 7 8 14 + overlap 1.000 1.000 0.958 0.926 0.887 1.000 0.817 0.695 0.758 0.629 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 12 11 15 17 18 16 20 21 + overlap 0.853 0.669 0.683 0.695 1.000 0.956 0.846 0.846 0.876 0.725 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 27 24 26 27 25 28 29 + overlap 0.700 1.000 0.595 0.667 0.824 0.631 0.661 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7508 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.84E-4 2.86E-4 2.87E-4 4.78E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.40E-2 6.62E-2 6.80E-2 6.75E-2 6.75E-2 6.75E-2 6.75E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.25 0.26 0.26 0.26 0.26 0.26 4.39E-2 0.0 0.0 0.0 +dft:xcrho 48 63 72 3.70E-2 3.82E-2 4.20E-2 3.81E-2 3.90E-2 4.00E-2 5.56E-4 0.0 0.0 0.0 +dft:tabcd 48 63 72 2.70E-2 3.05E-2 3.40E-2 2.91E-2 3.03E-2 3.10E-2 4.31E-4 0.0 0.0 0.0 +dft:ebf 48 63 72 1.20E-2 1.30E-2 1.50E-2 1.42E-2 1.44E-2 1.46E-2 2.03E-4 0.0 0.0 0.0 +dft:excf 48 63 72 5.00E-3 9.50E-3 1.30E-2 1.11E-2 1.14E-2 1.17E-2 1.63E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 1.77E-3 1.77E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.39E-5 4.59E-5 5.01E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 2.50E-4 1.00E-3 1.45E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 4.25E-3 5.00E-3 4.80E-3 4.80E-3 4.81E-3 8.01E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.25 0.26 0.26 0.26 0.26 0.26 4.41E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.75E-3 2.00E-3 3.67E-3 3.76E-3 3.79E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 9.75E-3 1.30E-2 1.31E-2 1.31E-2 1.31E-2 1.31E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.34 0.35 0.35 0.36 0.36 0.36 0.36 0.0 0.0 0.0 +dft:total 1 1 1 0.35 0.36 0.37 0.37 0.37 0.37 0.37 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 T T F F F 1.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 28.8 + Time prior to 1st pass: 28.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.8173354946 -2.24D+03 1.33D-02 2.42D-02 28.9 + 2.33D-03 5.08D-03 + d= 0,ls=0.0,diis 2 -2235.8382528619 -2.09D-02 2.98D-03 2.27D-03 29.0 + 2.02D-03 1.14D-03 + d= 0,ls=0.0,diis 3 -2235.8398701585 -1.62D-03 1.59D-03 1.78D-04 29.1 + 1.43D-03 1.19D-04 + d= 0,ls=0.0,diis 4 -2235.8401354910 -2.65D-04 2.20D-04 2.55D-06 29.2 + 4.69D-04 8.27D-06 + d= 0,ls=0.0,diis 5 -2235.8401444412 -8.95D-06 2.35D-05 7.37D-08 29.3 + 7.32D-05 1.46D-07 + d= 0,ls=0.0,diis 6 -2235.8401445904 -1.49D-07 2.05D-06 8.49D-10 29.4 + 2.16D-06 9.23D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.840144590421 + One electron energy = -3112.636299135871 + Coulomb energy = 960.228432075520 + Exchange-Corr. energy = -83.432277530070 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000008476 + + Total iterative time = 0.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.034682D+01 + MO Center= 2.4D-17, -2.3D-17, 3.6D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.735688 1 As px 8 0.528607 1 As pz + 7 0.406038 1 As py + + Vector 6 Occ=1.000000D+00 E=-8.144142D+00 + MO Center= -2.4D-16, 1.7D-16, 4.1D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.160777 1 As s 2 -0.485855 1 As s + + Vector 7 Occ=1.000000D+00 E=-6.000438D+00 + MO Center= 8.1D-17, -3.6D-18, 5.5D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.892623 1 As px 11 0.545451 1 As pz + 6 0.357233 1 As px 10 -0.289489 1 As py + 8 0.218293 1 As pz + + Vector 8 Occ=1.000000D+00 E=-6.000438D+00 + MO Center= -1.6D-16, -6.8D-17, 5.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.043966 1 As py 7 0.417801 1 As py + 9 0.210521 1 As px 11 0.209553 1 As pz + + Vector 9 Occ=1.000000D+00 E=-6.000438D+00 + MO Center= 2.9D-16, 1.5D-17, 1.7D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.914695 1 As pz 9 -0.580518 1 As px + 8 0.366066 1 As pz 6 -0.232327 1 As px + + Vector 10 Occ=1.000000D+00 E=-2.205265D+00 + MO Center= -3.9D-17, -4.2D-17, 2.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.928229 1 As dxx 21 -0.767433 1 As dyy + 23 -0.160796 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-2.205265D+00 + MO Center= 3.7D-17, 1.9D-16, 1.5D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.219868 1 As dyz 20 0.613354 1 As dxz + 23 -0.585984 1 As dzz 21 0.407698 1 As dyy + 18 0.178287 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-2.205265D+00 + MO Center= -6.1D-17, -2.1D-16, -2.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.969912 1 As dyz 23 0.765086 1 As dzz + 21 -0.470090 1 As dyy 19 -0.407807 1 As dxy + 18 -0.294997 1 As dxx 20 0.255884 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-2.205265D+00 + MO Center= 1.6D-17, -5.1D-18, 6.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.471350 1 As dxz 22 -0.718256 1 As dyz + 19 -0.521515 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.205265D+00 + MO Center= -2.9D-17, 9.8D-17, 3.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.583851 1 As dxy 20 0.592836 1 As dxz + 23 0.172474 1 As dzz + + Vector 15 Occ=1.000000D+00 E=-8.482931D-01 + MO Center= -1.6D-16, 1.3D-16, -2.0D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.614471 1 As s 5 0.414119 1 As s + 3 -0.396327 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.931299D-01 + MO Center= -8.3D-16, 8.6D-17, -1.0D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.640481 1 As pz 13 -0.412197 1 As py + 12 -0.387317 1 As px 11 -0.248129 1 As pz + 17 -0.202196 1 As pz 10 0.159689 1 As py + 9 0.150051 1 As px + + Vector 17 Occ=1.000000D+00 E=-3.931299D-01 + MO Center= -6.5D-16, 2.7D-16, -3.5D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.571073 1 As py 14 0.554944 1 As pz + 12 0.309919 1 As px 10 -0.221240 1 As py + 11 -0.214991 1 As pz 16 -0.180284 1 As py + 17 -0.175193 1 As pz + + Vector 18 Occ=1.000000D+00 E=-3.931299D-01 + MO Center= 1.9D-15, -2.0D-15, 1.6D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.695754 1 As px 13 -0.483845 1 As py + 9 -0.269542 1 As px 15 -0.219645 1 As px + 10 0.187447 1 As py 16 0.152747 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.846983D-01 + MO Center= -8.6D-14, -8.1D-15, -6.8D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.280914 1 As px 12 1.097446 1 As px + 9 -0.297058 1 As px + + Vector 20 Occ=0.000000D+00 E= 2.846983D-01 + MO Center= -2.3D-14, 2.0D-13, 4.6D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.249856 1 As py 13 1.070837 1 As py + 10 -0.289855 1 As py 17 0.288660 1 As pz + 14 0.247315 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.846983D-01 + MO Center= 3.1D-15, 1.3D-14, -5.5D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.253953 1 As pz 14 1.074347 1 As pz + 16 -0.297404 1 As py 11 -0.290805 1 As pz + 13 -0.254806 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.877742D-01 + MO Center= 1.1D-13, -2.0D-13, 1.5D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.206899 1 As s 4 -1.723509 1 As s + 24 -0.640591 1 As dxx 27 -0.640591 1 As dyy + 29 -0.640591 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 5.064422D-01 + MO Center= -1.9D-16, 8.4D-18, 5.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.368401 1 As dxz 28 0.954258 1 As dyz + 27 0.334942 1 As dyy 20 -0.322238 1 As dxz + 22 -0.224713 1 As dyz 24 -0.189637 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.064422D-01 + MO Center= 1.4D-16, -3.9D-17, 4.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.927588 1 As dxx 29 -0.829242 1 As dzz + 18 -0.218433 1 As dxx 23 0.195274 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 5.064422D-01 + MO Center= -6.0D-17, -7.5D-16, 4.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.953189 1 As dyy 29 -0.576644 1 As dzz + 26 -0.492153 1 As dxz 24 -0.376544 1 As dxx + 28 -0.267195 1 As dyz 21 -0.224461 1 As dyy + 25 0.224924 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 5.064422D-01 + MO Center= -4.1D-16, 1.6D-15, 1.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.746560 1 As dxy 19 -0.411288 1 As dxy + 28 0.194095 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 5.064422D-01 + MO Center= 4.4D-16, -6.4D-16, -3.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.451097 1 As dyz 26 -1.002580 1 As dxz + 22 -0.341711 1 As dyz 20 0.236092 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.396944D+00 + MO Center= -3.9D-17, -2.1D-17, 9.2D-18, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.357041 1 As s 24 -1.808002 1 As dxx + 27 -1.808002 1 As dyy 29 -1.808002 1 As dzz + 4 0.850608 1 As s 3 -0.584008 1 As s + 2 0.188362 1 As s 18 -0.165160 1 As dxx + 21 -0.165160 1 As dyy 23 -0.165160 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.033622D+01 + MO Center= 5.2D-18, -1.8D-17, 8.4D-19, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.956617 1 As py 6 0.243224 1 As px + + Vector 6 Occ=1.000000D+00 E=-8.127337D+00 + MO Center= -1.9D-16, 8.7D-17, -2.3D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.158328 1 As s 2 -0.486063 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.977998D+00 + MO Center= -1.2D-16, -5.2D-17, -3.4D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.082626 1 As pz 8 0.433356 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.977998D+00 + MO Center= -5.3D-17, -2.6D-16, -1.4D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.870808 1 As py 9 -0.647639 1 As px + 7 0.348569 1 As py 6 -0.259239 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.977998D+00 + MO Center= 2.4D-16, 5.8D-17, 5.5D-18, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.868297 1 As px 10 0.646733 1 As py + 6 0.347564 1 As px 7 0.258876 1 As py + + Vector 10 Occ=1.000000D+00 E=-2.193231D+00 + MO Center= 2.4D-17, 9.8D-18, 2.6D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.936930 1 As dzz 18 -0.742017 1 As dxx + 21 -0.194913 1 As dyy 22 0.158415 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-2.193231D+00 + MO Center= -4.5D-17, 2.0D-16, -1.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.972437 1 As dyy 18 -0.660830 1 As dxx + 23 -0.311608 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-2.193231D+00 + MO Center= 1.6D-17, -4.7D-18, 1.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.537860 1 As dxz 22 -0.749970 1 As dyz + 19 -0.203943 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-2.193231D+00 + MO Center= 6.0D-17, 1.3D-16, -1.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.498610 1 As dyz 20 0.770755 1 As dxz + 19 0.303233 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.193231D+00 + MO Center= -7.1D-17, -5.7D-17, 9.1D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.680282 1 As dxy 22 -0.372199 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-6.131840D-01 + MO Center= -6.7D-16, 1.1D-15, -5.6D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.556487 1 As s 5 0.538094 1 As s + 3 -0.419258 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.422431D-02 + MO Center= -4.7D-16, -2.6D-16, 1.0D-17, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.590699 1 As py 13 -0.531373 1 As py + 10 0.238969 1 As py + + Vector 17 Occ=0.000000D+00 E=-1.422431D-02 + MO Center= -3.0D-16, 9.5D-16, 3.5D-16, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.564121 1 As pz 14 -0.507464 1 As pz + 11 0.228217 1 As pz 15 -0.178048 1 As px + 12 0.160166 1 As px + + Vector 18 Occ=0.000000D+00 E=-1.422431D-02 + MO Center= 5.4D-16, 4.0D-16, 5.6D-16, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.569525 1 As px 12 -0.512326 1 As px + 9 0.230403 1 As px 17 0.175330 1 As pz + 14 -0.157721 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.881266D-01 + MO Center= -4.9D-15, 5.8D-15, -2.2D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.218785 1 As s 4 -1.740498 1 As s + 24 -0.655404 1 As dxx 27 -0.655404 1 As dyy + 29 -0.655404 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.619544D-01 + MO Center= 4.0D-15, -2.4D-17, -1.8D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.181058 1 As px 15 1.076240 1 As px + 14 -0.519290 1 As pz 17 -0.473204 1 As pz + 9 -0.343869 1 As px 11 0.151193 1 As pz + + Vector 21 Occ=0.000000D+00 E= 3.619544D-01 + MO Center= 8.9D-16, 2.8D-16, 2.3D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.179796 1 As pz 17 1.075090 1 As pz + 12 0.518461 1 As px 15 0.472448 1 As px + 11 -0.343502 1 As pz 9 -0.150952 1 As px + + Vector 22 Occ=0.000000D+00 E= 3.619544D-01 + MO Center= 3.3D-17, -6.2D-15, 3.5D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.288679 1 As py 16 1.174309 1 As py + 10 -0.375203 1 As py + + Vector 23 Occ=0.000000D+00 E= 5.948468D-01 + MO Center= 4.1D-16, -2.4D-16, -5.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.685613 1 As dxy 26 0.440817 1 As dxz + 19 -0.381192 1 As dxy 28 0.172553 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 5.948468D-01 + MO Center= 8.7D-16, -3.4D-16, -6.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.929506 1 As dxz 29 -0.851359 1 As dzz + 24 0.453731 1 As dxx 27 0.397628 1 As dyy + 25 -0.295382 1 As dxy 20 -0.210202 1 As dxz + 23 0.192530 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 5.948468D-01 + MO Center= -6.6D-16, -3.8D-17, -1.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.246846 1 As dxz 27 -0.637471 1 As dyy + 29 0.511384 1 As dzz 25 -0.393761 1 As dxy + 20 -0.281967 1 As dxz 28 -0.232880 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.948468D-01 + MO Center= 1.2D-16, -1.1D-15, 5.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.010030 1 As dyz 24 0.724523 1 As dxx + 27 -0.602011 1 As dyy 26 -0.526804 1 As dxz + 22 -0.228412 1 As dyz 25 -0.170477 1 As dxy + 18 -0.163847 1 As dxx + + Vector 27 Occ=0.000000D+00 E= 5.948468D-01 + MO Center= 1.8D-16, -9.7D-16, -8.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.422901 1 As dyz 24 -0.526970 1 As dxx + 26 0.490934 1 As dxz 22 -0.321781 1 As dyz + 27 0.322426 1 As dyy 29 0.204543 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.422676D+00 + MO Center= -4.4D-18, 5.5D-17, 6.5D-18, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.326339 1 As s 24 -1.803606 1 As dxx + 27 -1.803606 1 As dyy 29 -1.803606 1 As dzz + 4 0.866003 1 As s 3 -0.572743 1 As s + 2 0.189989 1 As s 18 -0.169411 1 As dxx + 21 -0.169411 1 As dyy 23 -0.169411 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 8 9 7 11 + overlap 1.000 1.000 0.868 0.744 0.855 1.000 0.700 0.715 0.806 0.885 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 10 12 14 15 17 16 18 20 22 + overlap 0.834 0.736 0.980 0.884 0.999 0.876 0.732 0.816 0.848 0.927 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 19 27 24 25 23 26 28 29 + overlap 0.826 0.999 0.766 0.725 0.811 0.974 0.653 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7516 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.81E-4 2.82E-4 2.84E-4 4.73E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.40E-2 6.60E-2 6.70E-2 6.76E-2 6.76E-2 6.76E-2 6.76E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.59 0.60 0.60 0.61 0.61 0.61 0.10 0.0 0.0 0.0 +dft:xcrho 54 63 72 9.80E-2 0.11 0.11 0.10 0.11 0.11 1.51E-3 0.0 0.0 0.0 +dft:tabcd 54 63 72 0.15 0.15 0.16 0.15 0.15 0.16 2.25E-3 0.0 0.0 0.0 +dft:ebf 54 63 72 4.20E-2 4.50E-2 4.70E-2 4.50E-2 4.60E-2 4.75E-2 6.59E-4 0.0 0.0 0.0 +dft:excf 54 63 72 0.10 0.11 0.11 0.11 0.11 0.12 1.61E-3 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 1.77E-3 1.77E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.73E-5 4.91E-5 8.19E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 1.45E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 6.25E-3 7.00E-3 5.18E-3 5.18E-3 5.18E-3 8.64E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.59 0.60 0.60 0.61 0.61 0.61 0.10 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.50E-3 5.00E-3 3.96E-3 4.05E-3 4.09E-3 4.50E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 1.02E-2 1.30E-2 1.26E-2 1.27E-2 1.27E-2 1.27E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.68 0.69 0.70 0.70 0.70 0.70 0.70 0.0 0.0 0.0 +dft:total 1 1 1 0.69 0.70 0.71 0.72 0.72 0.72 0.72 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.01D-04s + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 T T F F F 1.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 29.5 + Time prior to 1st pass: 29.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.7662685751 -2.24D+03 1.34D-02 2.46D-02 29.6 + 2.26D-03 5.13D-03 + d= 0,ls=0.0,diis 2 -2235.7875708009 -2.13D-02 3.07D-03 2.32D-03 29.7 + 2.10D-03 1.20D-03 + d= 0,ls=0.0,diis 3 -2235.7892783389 -1.71D-03 1.62D-03 1.85D-04 29.8 + 1.51D-03 1.27D-04 + d= 0,ls=0.0,diis 4 -2235.7895576963 -2.79D-04 2.32D-04 2.74D-06 29.9 + 5.22D-04 9.57D-06 + d= 0,ls=0.0,diis 5 -2235.7895677004 -1.00D-05 2.30D-05 7.05D-08 30.0 + 8.23D-05 1.73D-07 + d= 0,ls=0.0,diis 6 -2235.7895678641 -1.64D-07 1.91D-06 7.64D-10 30.1 + 2.85D-06 1.53D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.789567864084 + One electron energy = -3112.646028410232 + Coulomb energy = 960.238700308449 + Exchange-Corr. energy = -83.382239762301 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000008351 + + Total iterative time = 0.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.034685D+01 + MO Center= -4.6D-17, -4.1D-18, 2.3D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.787352 1 As px 8 -0.529020 1 As pz + 7 0.292798 1 As py + + Vector 6 Occ=1.000000D+00 E=-8.142586D+00 + MO Center= 2.1D-16, -2.2D-16, 2.8D-18, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.160239 1 As s 2 -0.485913 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.999301D+00 + MO Center= -4.0D-17, 9.8D-17, 1.4D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.830670 1 As px 10 -0.657809 1 As py + 6 0.332450 1 As px 7 -0.263268 1 As py + 11 -0.235244 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.999301D+00 + MO Center= 2.9D-16, -9.8D-17, -3.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.015535 1 As pz 8 0.406437 1 As pz + 9 0.369027 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.999301D+00 + MO Center= 9.4D-17, -6.6D-17, -1.5D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.857193 1 As py 9 0.593188 1 As px + 7 0.343065 1 As py 11 -0.302349 1 As pz + 6 0.237405 1 As px + + Vector 10 Occ=1.000000D+00 E=-2.204893D+00 + MO Center= -1.9D-16, -1.4D-16, 7.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.944352 1 As dxx 21 -0.656831 1 As dyy + 22 0.362727 1 As dyz 23 -0.287521 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-2.204893D+00 + MO Center= 5.0D-18, -4.3D-17, 3.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.638192 1 As dyz 19 -0.362245 1 As dxy + 18 -0.208770 1 As dxx 21 0.153918 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-2.204893D+00 + MO Center= -1.3D-16, -1.8D-16, -1.9D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.857415 1 As dzz 20 0.706418 1 As dxz + 21 -0.676213 1 As dyy 18 -0.181202 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-2.204893D+00 + MO Center= -7.1D-17, 7.8D-17, 3.9D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.618171 1 As dxy 20 -0.390593 1 As dxz + 22 0.340611 1 As dyz 23 0.151558 1 As dzz + + Vector 14 Occ=1.000000D+00 E=-2.204893D+00 + MO Center= -1.4D-16, 8.7D-17, 1.7D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.514540 1 As dxz 19 0.441433 1 As dxy + 23 -0.377632 1 As dzz 21 0.251264 1 As dyy + 22 0.164709 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-8.480835D-01 + MO Center= 6.9D-16, -4.8D-16, -1.4D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.615439 1 As s 5 0.411824 1 As s + 3 -0.395946 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.927060D-01 + MO Center= 3.5D-15, 8.7D-16, 6.9D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.623541 1 As px 13 -0.464557 1 As py + 14 -0.358367 1 As pz 9 -0.241441 1 As px + 15 -0.195013 1 As px 10 0.179881 1 As py + + Vector 17 Occ=1.000000D+00 E=-3.927060D-01 + MO Center= 1.1D-15, 2.2D-16, -1.1D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.567211 1 As px 14 0.541553 1 As pz + 13 0.343562 1 As py 9 -0.219629 1 As px + 11 -0.209694 1 As pz 15 -0.177395 1 As px + 17 -0.169371 1 As pz + + Vector 18 Occ=1.000000D+00 E=-3.927060D-01 + MO Center= -5.5D-16, 4.1D-16, -4.0D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.631818 1 As py 14 -0.557975 1 As pz + 10 -0.244646 1 As py 11 0.216053 1 As pz + 16 -0.197601 1 As py 17 0.174507 1 As pz + 12 0.150040 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.862211D-01 + MO Center= 1.1D-13, 5.6D-15, 3.5D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.224932 1 As px 12 1.047900 1 As px + 17 0.403149 1 As pz 14 0.344884 1 As pz + 9 -0.283521 1 As px + + Vector 20 Occ=0.000000D+00 E= 2.862211D-01 + MO Center= 1.3D-14, -2.0D-13, -1.1D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.285873 1 As py 13 1.100033 1 As py + 10 -0.297626 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.862211D-01 + MO Center= 3.6D-14, 8.6D-15, -1.1D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.224190 1 As pz 14 1.047264 1 As pz + 15 -0.398093 1 As px 12 -0.340559 1 As px + 11 -0.283349 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.895938D-01 + MO Center= -1.6D-13, 1.9D-13, 8.9D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.205645 1 As s 4 -1.723619 1 As s + 24 -0.639754 1 As dxx 27 -0.639754 1 As dyy + 29 -0.639754 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 5.068224D-01 + MO Center= 1.3D-16, -9.4D-17, 4.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.430725 1 As dxz 28 -0.529121 1 As dyz + 24 -0.507520 1 As dxx 20 -0.336914 1 As dxz + 29 0.326771 1 As dzz 27 0.180750 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 5.068224D-01 + MO Center= -2.9D-15, 3.1D-15, -5.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.853504 1 As dzz 26 -0.738826 1 As dxz + 25 0.599585 1 As dxy 24 -0.519870 1 As dxx + 27 -0.333634 1 As dyy 23 -0.200987 1 As dzz + 20 0.173982 1 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.068224D-01 + MO Center= -1.2D-15, -3.5D-15, -9.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.511493 1 As dxy 24 0.468104 1 As dxx + 19 -0.355934 1 As dxy 28 -0.336376 1 As dyz + 26 0.273516 1 As dxz 27 -0.235456 1 As dyy + 29 -0.232648 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 5.068224D-01 + MO Center= -5.8D-16, -1.5D-15, 3.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.454933 1 As dyz 25 0.597845 1 As dxy + 27 0.432853 1 As dyy 22 -0.342615 1 As dyz + 24 -0.332653 1 As dxx 26 0.198939 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 5.068224D-01 + MO Center= -9.2D-16, 4.4D-16, -3.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.810266 1 As dyy 28 -0.784543 1 As dyz + 26 -0.650169 1 As dxz 24 -0.430922 1 As dxx + 29 -0.379345 1 As dzz 25 0.345632 1 As dxy + 21 -0.190806 1 As dyy 22 0.184748 1 As dyz + 20 0.153105 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.397801D+00 + MO Center= -3.3D-17, 1.5D-18, 7.4D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.358471 1 As s 24 -1.808267 1 As dxx + 27 -1.808267 1 As dyy 29 -1.808267 1 As dzz + 4 0.849954 1 As s 3 -0.584195 1 As s + 2 0.188352 1 As s 18 -0.165163 1 As dxx + 21 -0.165163 1 As dyy 23 -0.165163 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.033614D+01 + MO Center= -2.3D-18, -5.2D-19, -7.9D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.726471 1 As pz 6 0.565124 1 As px + 7 -0.371918 1 As py + + Vector 6 Occ=1.000000D+00 E=-8.125689D+00 + MO Center= -2.3D-17, -8.9D-18, -2.4D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.157749 1 As s 2 -0.486118 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.976823D+00 + MO Center= 2.0D-16, 2.8D-16, 1.6D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.706158 1 As px 11 0.692774 1 As pz + 10 0.446346 1 As py 6 0.282673 1 As px + 8 0.277315 1 As pz 7 0.178671 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.976823D+00 + MO Center= -1.2D-18, -7.8D-17, 2.4D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.801479 1 As pz 10 -0.613861 1 As py + 9 -0.398281 1 As px 8 0.320829 1 As pz + 7 -0.245726 1 As py 6 -0.159430 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.976823D+00 + MO Center= -2.2D-16, 1.1D-16, -1.7D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.775739 1 As py 9 0.721480 1 As px + 7 -0.310525 1 As py 6 0.288806 1 As px + 11 -0.235620 1 As pz + + Vector 10 Occ=1.000000D+00 E=-2.192899D+00 + MO Center= 3.7D-17, 6.3D-17, 2.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.975680 1 As dxx 21 -0.585023 1 As dyy + 23 -0.390658 1 As dzz 20 0.180555 1 As dxz + 22 0.156247 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-2.192899D+00 + MO Center= 6.0D-18, -9.1D-17, -1.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.704896 1 As dyz 19 0.185026 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-2.192899D+00 + MO Center= 1.4D-17, 1.2D-17, -3.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.534669 1 As dxz 19 -0.750738 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-2.192899D+00 + MO Center= -1.4D-17, -1.7D-16, 7.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.911263 1 As dzz 21 -0.797149 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-2.192899D+00 + MO Center= -2.3D-17, 4.6D-17, 1.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.532121 1 As dxy 20 0.754315 1 As dxz + 22 -0.198156 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-6.137210D-01 + MO Center= -6.9D-16, -1.4D-15, -8.8D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.550823 1 As s 5 0.542989 1 As s + 3 -0.420051 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.471131D-02 + MO Center= 8.4D-16, 2.1D-16, 6.0D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.421585 1 As pz 16 0.399063 1 As py + 14 -0.391476 1 As pz 13 -0.370562 1 As py + 11 0.175009 1 As pz 10 0.165659 1 As py + + Vector 17 Occ=0.000000D+00 E=-1.471131D-02 + MO Center= 1.7D-15, -5.4D-16, -4.1D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.560982 1 As px 12 0.520918 1 As px + 9 -0.232876 1 As px 17 0.170476 1 As pz + 14 -0.158301 1 As pz + + Vector 18 Occ=0.000000D+00 E=-1.471131D-02 + MO Center= 5.3D-16, -3.9D-16, -2.2D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.429549 1 As py 13 0.398871 1 As py + 17 0.373051 1 As pz 14 -0.346408 1 As pz + 10 -0.178315 1 As py 11 0.154861 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.877334D-01 + MO Center= 6.2D-16, -4.4D-15, -4.5D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.205463 1 As s 4 -1.746101 1 As s + 24 -0.648782 1 As dxx 27 -0.648782 1 As dyy + 29 -0.648782 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.685362D-01 + MO Center= -2.1D-15, 3.3D-15, 4.9D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.996749 1 As pz 17 0.914404 1 As pz + 13 0.693727 1 As py 16 0.636416 1 As py + 12 -0.423890 1 As px 15 -0.388871 1 As px + 11 -0.289761 1 As pz 10 -0.201670 1 As py + + Vector 21 Occ=0.000000D+00 E= 3.685362D-01 + MO Center= 1.1D-15, 1.9D-17, 1.9D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.214217 1 As px 15 1.113907 1 As px + 14 0.360587 1 As pz 9 -0.352980 1 As px + 17 0.330798 1 As pz 13 0.223835 1 As py + 16 0.205343 1 As py + + Vector 22 Occ=0.000000D+00 E= 3.685362D-01 + MO Center= 7.0D-17, 1.2D-15, -8.8D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.059759 1 As py 16 0.972209 1 As py + 14 -0.728640 1 As pz 17 -0.668445 1 As pz + 10 -0.308078 1 As py 11 0.211820 1 As pz + + Vector 23 Occ=0.000000D+00 E= 5.925045D-01 + MO Center= -2.1D-16, 7.5D-16, -7.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.613655 1 As dyz 25 0.463521 1 As dxy + 22 -0.364987 1 As dyz 26 -0.270870 1 As dxz + 24 -0.245287 1 As dxx 29 0.243948 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 5.925045D-01 + MO Center= -8.3D-16, 6.9D-16, 3.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.312858 1 As dxy 28 -0.595945 1 As dyz + 29 0.529968 1 As dzz 24 -0.398861 1 As dxx + 26 0.372051 1 As dxz 19 -0.296951 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 5.925045D-01 + MO Center= -8.3D-18, 6.1D-17, 3.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.056077 1 As dxy 29 -0.714351 1 As dzz + 24 0.699171 1 As dxx 19 -0.238870 1 As dxy + 23 0.161577 1 As dzz 18 -0.158143 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 5.925045D-01 + MO Center= -5.7D-16, 1.7D-16, -1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.652246 1 As dxz 28 0.394446 1 As dyz + 20 -0.373716 1 As dxz 25 -0.261507 1 As dxy + 27 -0.230158 1 As dyy 24 0.183367 1 As dxx + + Vector 27 Occ=0.000000D+00 E= 5.925045D-01 + MO Center= -3.6D-16, 5.1D-16, 2.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986624 1 As dyy 24 -0.549638 1 As dxx + 26 0.434844 1 As dxz 29 -0.436986 1 As dzz + 21 -0.223161 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.424891D+00 + MO Center= -1.1D-16, -4.9D-17, 1.1D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.337573 1 As s 24 -1.805713 1 As dxx + 27 -1.805713 1 As dyy 29 -1.805713 1 As dzz + 4 0.860446 1 As s 3 -0.574207 1 As s + 2 0.189635 1 As s 18 -0.169219 1 As dxx + 21 -0.169219 1 As dyy 23 -0.169219 1 As dzz + alpha - beta orbital overlaps ----------------------------- @@ -36489,38 +29367,142 @@ set dft:direct F alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 5 4 6 9 7 8 10 - overlap 1.000 1.000 0.849 0.830 0.982 1.000 1.000 0.969 0.969 0.999 + overlap 1.000 1.000 0.708 0.953 0.752 1.000 0.989 0.857 0.853 0.973 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 18 16 17 20 21 - overlap 0.999 0.996 0.996 0.999 1.000 0.964 0.928 0.928 0.721 0.721 + beta 11 13 14 12 15 17 16 18 21 22 + overlap 0.937 0.886 0.722 0.650 0.999 0.747 0.805 0.878 0.959 0.761 alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 25 24 27 26 23 28 29 - overlap 0.964 1.000 0.997 1.000 0.992 0.994 1.000 1.000 1.000 + beta 20 19 26 24 25 23 27 28 29 + overlap 0.769 0.999 0.604 0.626 0.811 0.858 0.686 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7507 (Exact = 3.7500) - - - Task times cpu: 8.1s wall: 8.1s + = 3.7518 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.93E-4 2.96E-4 2.97E-4 4.94E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.70E-2 6.90E-2 6.83E-2 6.83E-2 6.84E-2 6.84E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.59 0.59 0.60 0.60 0.60 0.60 0.10 0.0 0.0 0.0 +dft:xcrho 42 63 90 0.10 0.11 0.11 0.10 0.11 0.11 1.24E-3 0.0 0.0 0.0 +dft:tabcd 42 63 90 0.15 0.15 0.16 0.15 0.15 0.16 1.76E-3 0.0 0.0 0.0 +dft:ebf 42 63 90 4.50E-2 4.80E-2 5.20E-2 4.53E-2 4.59E-2 4.70E-2 5.22E-4 0.0 0.0 0.0 +dft:excf 42 63 90 0.11 0.11 0.12 0.11 0.11 0.12 1.30E-3 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 1.76E-3 1.76E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.43E-5 4.71E-5 4.96E-5 8.27E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.44E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.00E-3 5.00E-3 4.78E-3 4.78E-3 4.79E-3 7.98E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.59 0.60 0.60 0.60 0.60 0.60 1.00E-1 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.50E-3 5.00E-3 3.80E-3 3.87E-3 3.92E-3 4.31E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 1.02E-2 1.30E-2 1.30E-2 1.30E-2 1.30E-2 1.30E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.68 0.68 0.69 0.70 0.70 0.70 0.70 0.0 0.0 0.0 +dft:total 1 1 1 0.69 0.70 0.71 0.71 0.71 0.71 0.71 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + Task times cpu: 0.7s wall: 0.7s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 T T F F F 1.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -36538,12 +29520,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -36555,7 +29537,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -36570,7 +29552,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -36579,18 +29561,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PWB6K Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -36599,428 +29575,584 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 30.2 + Time prior to 1st pass: 30.2 - Time after variat. SCF: 493.5 - Time prior to 1st pass: 493.5 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.4870966905 -2.24D+03 1.30D-02 2.34D-02 494.7 - 3.11D-03 5.61D-03 - d= 0,ls=0.0,diis 2 -2235.5068224746 -1.97D-02 2.58D-03 2.04D-03 496.0 - 1.45D-03 8.73D-04 - d= 0,ls=0.0,diis 3 -2235.5080155542 -1.19D-03 1.36D-03 1.46D-04 497.2 - 1.01D-03 8.68D-05 - d= 0,ls=0.0,diis 4 -2235.5082117494 -1.96D-04 1.99D-04 1.97D-06 498.4 - 3.68D-04 7.75D-06 - d= 0,ls=0.0,diis 5 -2235.5082199509 -8.20D-06 2.67D-05 7.70D-08 499.7 - 6.01D-05 1.67D-07 - d= 0,ls=0.0,diis 6 -2235.5082201216 -1.71D-07 2.57D-06 1.23D-09 500.9 - 7.76D-07 6.32D-11 + d= 0,ls=0.0,diis 1 -2235.2258599497 -2.24D+03 1.24D-02 2.09D-02 30.3 + 2.62D-03 3.88D-03 + d= 0,ls=0.0,diis 2 -2235.2437977178 -1.79D-02 2.42D-03 1.81D-03 30.4 + 1.54D-03 7.54D-04 + d= 0,ls=0.0,diis 3 -2235.2448533920 -1.06D-03 1.18D-03 1.14D-04 30.5 + 9.26D-04 6.65D-05 + d= 0,ls=0.0,diis 4 -2235.2450038105 -1.50D-04 1.76D-04 1.58D-06 30.5 + 2.89D-04 5.36D-06 + d= 0,ls=0.0,diis 5 -2235.2450094689 -5.66D-06 2.20D-05 5.90D-08 30.6 + 4.20D-05 1.06D-07 + d= 0,ls=0.0,diis 6 -2235.2450095738 -1.05D-07 2.21D-06 9.20D-10 30.7 + 6.21D-07 6.38D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2235.508220121607 - One electron energy = -3112.658578730487 - Coulomb energy = 960.251351410661 - Exchange-Corr. energy = -83.100992801780 + Total DFT energy = -2235.245009573832 + One electron energy = -3112.389121163207 + Coulomb energy = 959.967124003624 + Exchange-Corr. energy = -82.823012414249 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 33.000000008977 - - Total iterative time = 7.5s + Numeric. integr. density = 33.000000009454 + Total iterative time = 0.5s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.031036D+01 - MO Center= -3.7D-17, 4.1D-17, 3.7D-15, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.031567D+01 + MO Center= 4.4D-17, -3.2D-17, 1.3D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.967215 1 As px 7 -0.224029 1 As py - - Vector 6 Occ=1.000000D+00 E=-8.130032D+00 - MO Center= -1.8D-16, 2.5D-18, 2.7D-12, r^2= 1.2D-01 + 6 0.793082 1 As px 7 -0.524828 1 As py + 8 0.284783 1 As pz + + Vector 6 Occ=1.000000D+00 E=-8.134473D+00 + MO Center= 3.6D-17, -5.5D-17, 1.0D-16, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.165618 1 As s 2 -0.485230 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.987504D+00 - MO Center= -1.9D-13, 9.8D-14, -1.4D-12, r^2= 1.3D-01 + 3 1.163370 1 As s 2 -0.485515 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.989091D+00 + MO Center= 2.5D-17, -3.2D-16, 2.2D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.080994 1 As pz 8 0.432424 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.987504D+00 - MO Center= 2.0D-13, -8.5D-14, 9.1D-13, r^2= 1.3D-01 + 11 0.795193 1 As pz 10 0.736981 1 As py + 8 0.318252 1 As pz 7 0.294954 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.989091D+00 + MO Center= 1.8D-16, 2.3D-16, -2.5D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.993103 1 As px 10 -0.427011 1 As py - 6 0.397265 1 As px 7 -0.170815 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.987504D+00 - MO Center= -5.9D-15, -1.3D-14, 9.3D-13, r^2= 1.3D-01 + 10 0.736082 1 As py 11 -0.705106 1 As pz + 9 -0.372651 1 As px 7 0.294595 1 As py + 8 -0.282198 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.989091D+00 + MO Center= -2.5D-16, 9.9D-17, 3.2D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.997087 1 As py 9 0.429385 1 As px - 7 0.398859 1 As py 6 0.171764 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.195523D+00 - MO Center= 1.0D-14, 4.6D-15, -3.4D-15, r^2= 1.6D-01 + 9 1.018137 1 As px 6 0.407479 1 As px + 10 0.304801 1 As py 11 -0.219898 1 As pz + + Vector 10 Occ=1.000000D+00 E=-2.191343D+00 + MO Center= 3.4D-17, -7.2D-17, 2.2D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.884975 1 As dxx 21 -0.827986 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-2.195523D+00 - MO Center= 3.2D-15, -7.9D-15, -1.2D-16, r^2= 1.6D-01 + 22 1.424843 1 As dyz 20 -0.514173 1 As dxz + 18 -0.450830 1 As dxx 21 0.284753 1 As dyy + 19 -0.200173 1 As dxy 23 0.166077 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-2.191343D+00 + MO Center= 1.1D-16, 4.5D-17, -4.5D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.715878 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-2.195523D+00 - MO Center= -2.0D-15, 7.2D-15, -7.3D-13, r^2= 1.6D-01 + 22 0.822497 1 As dyz 18 0.759177 1 As dxx + 21 -0.743372 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-2.191343D+00 + MO Center= 2.0D-16, 1.6D-16, -1.6D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.467517 1 As dxz 22 0.897789 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-2.195523D+00 - MO Center= -1.2D-14, -3.2D-15, -7.3D-13, r^2= 1.6D-01 + 19 0.937386 1 As dxy 20 0.713941 1 As dxz + 23 -0.646348 1 As dzz 21 0.507834 1 As dyy + 22 0.424674 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.191343D+00 + MO Center= 3.5D-17, -4.7D-17, -1.9D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.467541 1 As dyz 20 -0.897470 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-2.195523D+00 - MO Center= 8.1D-16, -8.9D-16, -9.7D-13, r^2= 1.6D-01 + 20 1.003232 1 As dxz 23 0.717814 1 As dzz + 19 0.608990 1 As dxy 18 -0.429815 1 As dxx + 21 -0.288000 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-2.191343D+00 + MO Center= -1.8D-16, 4.0D-18, 3.8D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.991650 1 As dzz 21 -0.545315 1 As dyy - 18 -0.446336 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-8.356361D-01 - MO Center= 7.2D-17, -1.6D-17, 6.3D-11, r^2= 1.3D+00 + 19 1.284051 1 As dxy 20 -1.083686 1 As dxz + 22 -0.237069 1 As dyz 23 0.159041 1 As dzz + + Vector 15 Occ=1.000000D+00 E=-8.369601D-01 + MO Center= -1.5D-16, -6.3D-17, -2.3D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.611192 1 As s 5 0.419964 1 As s - 3 -0.395456 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.849752D-01 - MO Center= 1.4D-14, 2.7D-15, -2.1D-11, r^2= 2.0D+00 + 4 0.609958 1 As s 5 0.432070 1 As s + 3 -0.400558 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.825121D-01 + MO Center= 5.1D-16, -1.9D-15, -3.3D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.847728 1 As pz 11 -0.328730 1 As pz - 17 -0.277611 1 As pz - - Vector 17 Occ=1.000000D+00 E=-3.849752D-01 - MO Center= -1.0D-14, 5.5D-15, 3.0D-11, r^2= 2.0D+00 + 14 0.834764 1 As pz 11 -0.325108 1 As pz + 17 -0.282636 1 As pz + + Vector 17 Occ=1.000000D+00 E=-3.825121D-01 + MO Center= -3.5D-16, -3.7D-17, 3.0D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.754727 1 As px 13 -0.386044 1 As py - 9 -0.292666 1 As px 15 -0.247155 1 As px - - Vector 18 Occ=1.000000D+00 E=-3.849752D-01 - MO Center= -4.4D-15, -7.6D-15, 3.0D-11, r^2= 2.0D+00 + 12 0.644069 1 As px 13 0.538773 1 As py + 9 -0.250840 1 As px 15 -0.218070 1 As px + 10 -0.209831 1 As py 16 -0.182419 1 As py + + Vector 18 Occ=1.000000D+00 E=-3.825121D-01 + MO Center= 4.2D-17, 2.3D-16, 1.5D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.754727 1 As py 12 0.386044 1 As px - 10 -0.292666 1 As py 16 -0.247155 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.842101D-01 - MO Center= 8.3D-15, -5.6D-14, -3.5D-12, r^2= 5.6D+00 + 13 0.637851 1 As py 12 -0.541190 1 As px + 10 -0.248418 1 As py 16 -0.215965 1 As py + 9 0.210772 1 As px 15 0.183237 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.848502D-01 + MO Center= -3.0D-14, -1.7D-15, -2.8D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.275213 1 As py 13 1.099102 1 As py - 10 -0.297812 1 As py 15 -0.187356 1 As px - 12 -0.161482 1 As px - - Vector 20 Occ=0.000000D+00 E= 2.842101D-01 - MO Center= -1.0D-13, -1.5D-14, -3.5D-12, r^2= 5.6D+00 + 15 1.279025 1 As px 12 1.108498 1 As px + 9 -0.301374 1 As px + + Vector 20 Occ=0.000000D+00 E= 2.848502D-01 + MO Center= 2.0D-14, -1.1D-13, -1.3D-13, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.275213 1 As px 12 1.099102 1 As px - 9 -0.297812 1 As px 16 0.187356 1 As py - 13 0.161482 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.842101D-01 - MO Center= 5.9D-14, 2.5D-14, 7.8D-09, r^2= 5.6D+00 + 17 0.985586 1 As pz 14 0.854182 1 As pz + 16 0.815346 1 As py 13 0.706639 1 As py + 11 -0.232231 1 As pz 10 -0.192118 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.848502D-01 + MO Center= 6.5D-16, 4.8D-14, -4.0D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.288902 1 As pz 14 1.110901 1 As pz - 11 -0.301009 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.868676D-01 - MO Center= 3.3D-14, 4.6D-14, -7.8D-09, r^2= 4.2D+00 + 16 0.992988 1 As py 13 0.860597 1 As py + 17 -0.819077 1 As pz 14 -0.709873 1 As pz + 10 -0.233975 1 As py 11 0.192997 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.868461D-01 + MO Center= 8.7D-15, 6.5D-14, 1.8D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.212752 1 As s 4 -1.723178 1 As s - 24 -0.644221 1 As dxx 27 -0.644221 1 As dyy - 29 -0.644221 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 5.081652D-01 - MO Center= -5.1D-15, -2.1D-14, -3.5D-11, r^2= 1.8D+00 + 5 3.216283 1 As s 4 -1.721909 1 As s + 24 -0.646635 1 As dxx 27 -0.646635 1 As dyy + 29 -0.646635 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 5.185754D-01 + MO Center= 3.9D-16, -6.8D-16, -4.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.013765 1 As dzz 24 -0.615132 1 As dxx - 27 -0.398633 1 As dyy 23 -0.238244 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 5.081652D-01 - MO Center= 1.4D-14, -3.4D-14, -5.3D-13, r^2= 1.8D+00 + 28 1.527392 1 As dyz 29 -0.435262 1 As dzz + 25 -0.406366 1 As dxy 22 -0.360505 1 As dyz + 27 0.321213 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 5.185754D-01 + MO Center= 1.5D-15, 2.1D-15, 7.8D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.940444 1 As dyy 24 -0.815445 1 As dxx - 21 -0.221013 1 As dyy 18 0.191637 1 As dxx - - Vector 25 Occ=0.000000D+00 E= 5.081652D-01 - MO Center= 6.9D-14, 2.5D-13, -2.6D-11, r^2= 1.8D+00 + 29 0.830796 1 As dzz 26 0.713892 1 As dxz + 28 0.682386 1 As dyz 27 -0.560209 1 As dyy + 24 -0.270587 1 As dxx 23 -0.196090 1 As dzz + 20 -0.168498 1 As dxz 22 -0.161061 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 5.185754D-01 + MO Center= 5.0D-16, -1.1D-16, 4.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.665444 1 As dxz 28 0.596693 1 As dyz - 20 -0.391395 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 5.081652D-01 - MO Center= 6.4D-14, 2.2D-14, -2.6D-11, r^2= 1.8D+00 + 25 0.884743 1 As dxy 24 0.804489 1 As dxx + 26 0.622215 1 As dxz 27 -0.463485 1 As dyy + 29 -0.341004 1 As dzz 19 -0.208823 1 As dxy + 18 -0.189881 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 5.185754D-01 + MO Center= 7.1D-16, -3.4D-16, -5.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.665500 1 As dyz 26 -0.596759 1 As dxz - 22 -0.391408 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 5.081652D-01 - MO Center= -1.4D-13, -2.1D-13, -2.6D-15, r^2= 1.8D+00 + 26 1.081592 1 As dxz 25 0.747954 1 As dxy + 27 0.639611 1 As dyy 24 -0.509965 1 As dxx + 20 -0.255284 1 As dxz 19 -0.176537 1 As dxy + 28 -0.169159 1 As dyz 21 -0.150965 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 5.185754D-01 + MO Center= -1.3D-15, 2.7D-16, 3.1D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.769103 1 As dxy 19 -0.415756 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.394126D+00 - MO Center= -7.5D-17, 1.7D-17, -2.2D-12, r^2= 2.4D+00 + 25 1.273774 1 As dxy 26 -1.021127 1 As dxz + 28 0.547120 1 As dyz 19 -0.300644 1 As dxy + 20 0.241013 1 As dxz 24 -0.223133 1 As dxx + 29 0.174681 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.403054D+00 + MO Center= -4.1D-17, 1.4D-17, 6.7D-17, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.349641 1 As s 24 -1.805928 1 As dxx - 27 -1.805928 1 As dyy 29 -1.805928 1 As dzz - 4 0.852392 1 As s 3 -0.587996 1 As s - 2 0.187923 1 As s 18 -0.162607 1 As dxx - 21 -0.162607 1 As dyy 23 -0.162607 1 As dzz - - + 5 3.346191 1 As s 24 -1.806075 1 As dxx + 27 -1.806075 1 As dyy 29 -1.806075 1 As dzz + 4 0.854307 1 As s 3 -0.582965 1 As s + 2 0.188421 1 As s 18 -0.164913 1 As dxx + 21 -0.164913 1 As dyy 23 -0.164913 1 As dzz + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.030022D+01 - MO Center= -1.6D-15, 7.4D-15, -9.1D-14, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.030551D+01 + MO Center= -2.1D-17, 2.0D-17, 5.3D-19, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.989614 1 As pz - - Vector 6 Occ=1.000000D+00 E=-8.113924D+00 - MO Center= -8.1D-17, 4.4D-18, 1.6D-12, r^2= 1.2D-01 + 7 0.866115 1 As py 8 -0.371187 1 As pz + 6 -0.312283 1 As px + + Vector 6 Occ=1.000000D+00 E=-8.117666D+00 + MO Center= 3.4D-17, -1.8D-16, 4.6D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.163535 1 As s 2 -0.485349 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.965590D+00 - MO Center= 1.7D-14, -1.1D-14, -5.2D-13, r^2= 1.3D-01 + 3 1.161161 1 As s 2 -0.485711 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.966449D+00 + MO Center= 2.2D-17, 3.1D-16, -3.5D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.085245 1 As pz 8 0.434219 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.965590D+00 - MO Center= -1.3D-14, -3.8D-15, 7.1D-13, r^2= 1.3D-01 + 10 0.914980 1 As py 11 -0.458718 1 As pz + 7 0.366266 1 As py 9 -0.360466 1 As px + 8 -0.183624 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.966449D+00 + MO Center= -5.2D-18, 6.5D-17, 2.5D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.047032 1 As px 6 0.418929 1 As px - 10 0.285747 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.965590D+00 - MO Center= -4.0D-15, 1.4D-14, 7.1D-13, r^2= 1.3D-01 + 11 0.885183 1 As pz 9 -0.591215 1 As px + 8 0.354338 1 As pz 6 -0.236663 1 As px + 10 0.210864 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.966449D+00 + MO Center= 2.6D-16, 1.5D-16, -2.2D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.047061 1 As py 7 0.418941 1 As py - 9 -0.285603 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.183327D+00 - MO Center= 4.2D-15, 5.3D-15, -3.7D-15, r^2= 1.6D-01 + 9 0.835509 1 As px 10 0.543962 1 As py + 11 0.428459 1 As pz 6 0.334453 1 As px + 7 0.217747 1 As py 8 0.171512 1 As pz + + Vector 10 Occ=1.000000D+00 E=-2.179172D+00 + MO Center= -1.7D-16, -2.1D-16, 1.6D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.888074 1 As dxx 21 -0.832354 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-2.183327D+00 - MO Center= 2.3D-14, -1.4D-14, -8.4D-16, r^2= 1.6D-01 + 22 0.845103 1 As dyz 18 0.727385 1 As dxx + 21 -0.652429 1 As dyy 20 -0.525486 1 As dxz + 19 0.245125 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-2.179172D+00 + MO Center= 3.1D-17, 6.5D-17, 1.3D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.722376 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-2.183327D+00 - MO Center= -2.5D-14, -3.1D-15, -8.8D-13, r^2= 1.6D-01 + 22 1.171028 1 As dyz 20 1.131448 1 As dxz + 19 -0.466472 1 As dxy 18 -0.165755 1 As dxx + 23 0.152982 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-2.179172D+00 + MO Center= -4.6D-17, 6.7D-17, 2.2D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.666859 1 As dyz 20 -0.437436 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-2.183327D+00 - MO Center= 1.2D-15, 7.8D-15, -8.8D-13, r^2= 1.6D-01 + 20 0.938139 1 As dxz 22 -0.802029 1 As dyz + 18 0.633453 1 As dxx 19 -0.464066 1 As dxy + 23 -0.401373 1 As dzz 21 -0.232080 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-2.179172D+00 + MO Center= -9.1D-17, -1.2D-16, -3.4D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.667498 1 As dxz 22 0.438108 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-2.183327D+00 - MO Center= -3.3D-15, 4.0D-15, -1.2D-12, r^2= 1.6D-01 + 19 0.896057 1 As dxy 23 -0.768684 1 As dzz + 21 0.607816 1 As dyy 22 0.392464 1 As dyz + 20 0.204509 1 As dxz 18 0.160868 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-2.179172D+00 + MO Center= 1.1D-16, -1.2D-16, -3.2D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.993810 1 As dzz 21 -0.545356 1 As dyy - 18 -0.448454 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-6.053762D-01 - MO Center= 3.4D-17, -2.9D-17, -1.2D-10, r^2= 1.3D+00 + 19 1.294296 1 As dxy 20 0.702084 1 As dxz + 23 0.457590 1 As dzz 21 -0.375844 1 As dyy + 22 -0.297280 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-6.107403D-01 + MO Center= 1.2D-17, -4.1D-16, -8.4D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.590848 1 As s 5 0.485783 1 As s - 3 -0.412566 1 As s - - Vector 16 Occ=0.000000D+00 E=-4.268900D-04 - MO Center= 8.2D-17, 1.6D-16, -1.2D-12, r^2= 3.1D+00 + 4 0.591389 1 As s 5 0.499295 1 As s + 3 -0.413506 1 As s + + Vector 16 Occ=0.000000D+00 E=-8.425822D-03 + MO Center= 9.3D-17, 3.0D-16, -1.8D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.578241 1 As py 13 -0.503340 1 As py - 10 0.227708 1 As py 15 -0.179816 1 As px - 12 0.156524 1 As px - - Vector 17 Occ=0.000000D+00 E=-4.268900D-04 - MO Center= 4.1D-15, 5.8D-16, -1.2D-12, r^2= 3.1D+00 + 17 0.443646 1 As pz 16 0.374115 1 As py + 14 -0.353227 1 As pz 13 -0.297867 1 As py + 15 0.242824 1 As px 12 -0.193334 1 As px + 11 0.163017 1 As pz + + Vector 17 Occ=0.000000D+00 E=-8.425822D-03 + MO Center= 5.6D-16, -3.9D-16, -2.7D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.578241 1 As px 12 -0.503340 1 As px - 9 0.227708 1 As px 16 0.179816 1 As py - 13 -0.156524 1 As py - - Vector 18 Occ=0.000000D+00 E=-4.268898D-04 - MO Center= -5.6D-17, -7.2D-17, -1.5D-10, r^2= 3.1D+00 + 15 0.447255 1 As px 17 -0.401482 1 As pz + 12 -0.356100 1 As px 14 0.319656 1 As pz + 16 0.185803 1 As py 9 0.164343 1 As px + + Vector 18 Occ=0.000000D+00 E=-8.425822D-03 + MO Center= -5.0D-16, -4.3D-16, -5.2D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.605555 1 As pz 14 -0.527116 1 As pz - 11 0.238464 1 As pz - - Vector 19 Occ=0.000000D+00 E= 3.107477D-01 - MO Center= -4.1D-15, -2.5D-15, -6.2D-09, r^2= 4.2D+00 + 16 0.470385 1 As py 13 -0.374517 1 As py + 15 -0.369793 1 As px 12 0.294426 1 As px + 17 -0.194263 1 As pz 10 0.172843 1 As py + 14 0.154670 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.956578D-01 + MO Center= 2.7D-15, -2.3D-15, -4.1D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.263074 1 As s 4 -1.716839 1 As s - 24 -0.674951 1 As dxx 27 -0.674951 1 As dyy - 29 -0.674951 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 3.483080D-01 - MO Center= 2.7D-15, -4.2D-16, -1.9D-12, r^2= 4.5D+00 + 5 3.284147 1 As s 4 -1.710688 1 As s + 24 -0.687018 1 As dxx 27 -0.687018 1 As dyy + 29 -0.687018 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.345502D-01 + MO Center= -2.4D-15, -7.6D-16, 1.6D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.284771 1 As px 15 1.162658 1 As px - 9 -0.374515 1 As px 13 -0.155780 1 As py - - Vector 21 Occ=0.000000D+00 E= 3.483080D-01 - MO Center= 4.9D-16, 2.0D-15, -1.9D-12, r^2= 4.5D+00 + 12 1.234634 1 As px 15 1.096593 1 As px + 13 0.386833 1 As py 9 -0.361958 1 As px + 16 0.343583 1 As py 14 -0.167118 1 As pz + + Vector 21 Occ=0.000000D+00 E= 3.345502D-01 + MO Center= 5.9D-16, -7.0D-16, 3.1D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.284771 1 As py 16 1.162658 1 As py - 10 -0.374515 1 As py 12 0.155780 1 As px - - Vector 22 Occ=0.000000D+00 E= 3.483080D-01 - MO Center= 8.5D-16, 6.9D-16, 6.3D-09, r^2= 4.5D+00 + 14 1.229520 1 As pz 17 1.092051 1 As pz + 11 -0.360459 1 As pz 13 -0.340078 1 As py + 16 -0.302055 1 As py 12 0.272979 1 As px + 15 0.242458 1 As px + + Vector 22 Occ=0.000000D+00 E= 3.345502D-01 + MO Center= -1.1D-15, 4.0D-15, 1.2D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.294181 1 As pz 17 1.171173 1 As pz - 11 -0.377258 1 As pz - - Vector 23 Occ=0.000000D+00 E= 6.080773D-01 - MO Center= 9.3D-15, -3.5D-15, 3.4D-17, r^2= 1.8D+00 + 13 1.198581 1 As py 16 1.064571 1 As py + 14 0.402793 1 As pz 17 0.357758 1 As pz + 10 -0.351389 1 As py 12 -0.321016 1 As px + 15 -0.285124 1 As px + + Vector 23 Occ=0.000000D+00 E= 6.082667D-01 + MO Center= -8.2D-17, 3.1D-16, 1.1D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.769575 1 As dxy 19 -0.400087 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 6.080773D-01 - MO Center= 2.4D-15, -7.3D-15, 4.9D-16, r^2= 1.8D+00 + 26 1.697247 1 As dxz 25 0.495866 1 As dxy + 20 -0.385624 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 6.082667D-01 + MO Center= -6.8D-16, 5.2D-16, 2.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 -0.889984 1 As dyy 24 0.879501 1 As dxx - 21 0.201218 1 As dyy 18 -0.198848 1 As dxx - - Vector 25 Occ=0.000000D+00 E= 6.080773D-01 - MO Center= 4.5D-15, -2.4D-14, 3.2D-12, r^2= 1.8D+00 + 25 1.402200 1 As dxy 29 0.525743 1 As dzz + 27 -0.465084 1 As dyy 26 -0.414545 1 As dxz + 19 -0.318588 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 6.082667D-01 + MO Center= -1.1D-16, 5.7D-18, 4.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.656993 1 As dyz 26 -0.620345 1 As dxz - 22 -0.374633 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 6.080773D-01 - MO Center= 8.6D-13, 3.5D-13, 3.7D-12, r^2= 1.8D+00 + 28 1.042625 1 As dyz 24 -0.684557 1 As dxx + 29 0.655763 1 As dzz 25 -0.461841 1 As dxy + 22 -0.236890 1 As dyz 26 0.178924 1 As dxz + 18 0.155535 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 6.082667D-01 + MO Center= 4.2D-17, 3.4D-16, 1.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.294622 1 As dxz 29 0.632422 1 As dzz - 28 0.505331 1 As dyz 24 -0.323184 1 As dxx - 27 -0.309237 1 As dyy 20 -0.292704 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 6.080773D-01 - MO Center= -8.8D-13, -3.2D-13, 4.0D-12, r^2= 1.8D+00 + 27 0.882942 1 As dyy 24 -0.681184 1 As dxx + 25 0.616693 1 As dxy 28 -0.384333 1 As dyz + 29 -0.201758 1 As dzz 21 -0.200610 1 As dyy + 26 -0.186249 1 As dxz 18 0.154769 1 As dxx + + Vector 27 Occ=0.000000D+00 E= 6.082667D-01 + MO Center= 6.1D-18, 1.8D-16, -2.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.034694 1 As dxz 29 -0.802141 1 As dzz - 24 0.407171 1 As dxx 27 0.394970 1 As dyy - 28 0.361166 1 As dyz 20 -0.233936 1 As dxz - 23 0.181358 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.420859D+00 - MO Center= 3.6D-17, -1.5D-17, 1.2D-10, r^2= 2.4D+00 + 28 1.375253 1 As dyz 25 0.570670 1 As dxy + 29 -0.544641 1 As dzz 24 0.327796 1 As dxx + 22 -0.312465 1 As dyz 27 0.216845 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.417190D+00 + MO Center= 1.4D-17, -5.4D-17, -4.6D-17, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.293248 1 As s 24 -1.796686 1 As dxx - 27 -1.796686 1 As dyy 29 -1.796686 1 As dzz - 4 0.881122 1 As s 3 -0.572775 1 As s - 2 0.190588 1 As s 18 -0.167759 1 As dxx - 21 -0.167759 1 As dyy 23 -0.167759 1 As dzz - + 5 3.271706 1 As s 24 -1.792956 1 As dxx + 27 -1.792956 1 As dyy 29 -1.792956 1 As dzz + 4 0.891926 1 As s 3 -0.567505 1 As s + 2 0.191650 1 As s 18 -0.169461 1 As dxx + 21 -0.169461 1 As dyy 23 -0.169461 1 As dzz + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 8 9 10 - overlap 1.000 1.000 0.997 0.997 0.999 1.000 0.994 0.778 0.782 0.999 + beta 1 2 3 3 5 6 8 7 9 12 + overlap 1.000 1.000 0.615 0.780 0.820 1.000 0.754 0.961 0.783 0.799 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 15 18 17 16 21 20 - overlap 0.999 0.958 0.957 1.000 1.000 0.965 0.690 0.690 0.931 0.931 + beta 10 13 14 11 15 17 16 18 20 22 + overlap 0.936 0.947 0.809 0.688 1.000 0.630 0.693 0.876 0.910 0.813 alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 27 24 26 25 23 28 29 - overlap 0.965 1.000 0.780 0.994 0.785 1.000 1.000 1.000 1.000 + beta 21 19 27 25 25 23 24 28 29 + overlap 0.767 1.000 0.812 0.724 0.579 0.705 0.755 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7506 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.80E-4 2.83E-4 2.84E-4 4.73E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.52E-2 6.70E-2 6.73E-2 6.73E-2 6.74E-2 6.74E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.50 0.50 0.50 0.51 0.51 0.51 8.46E-2 0.0 0.0 0.0 +dft:xcrho 48 63 78 0.11 0.12 0.12 0.11 0.11 0.12 1.54E-3 0.0 0.0 0.0 +dft:tabcd 48 63 78 0.15 0.15 0.16 0.15 0.15 0.16 2.00E-3 0.0 0.0 0.0 +dft:ebf 48 63 78 4.30E-2 4.62E-2 4.90E-2 4.54E-2 4.63E-2 4.83E-2 6.19E-4 0.0 0.0 0.0 +dft:excf 48 63 78 4.00E-3 7.75E-3 1.10E-2 9.42E-3 9.89E-3 1.04E-2 1.33E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 1.76E-3 1.76E-3 1.76E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.77E-5 5.08E-5 8.46E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.00E-3 3.00E-3 1.46E-3 1.47E-3 1.47E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 6.50E-3 7.00E-3 4.81E-3 4.81E-3 4.81E-3 8.02E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.50 0.50 0.51 0.51 0.51 0.51 8.47E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.50E-3 5.00E-3 3.68E-3 3.77E-3 3.81E-3 4.19E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 9.75E-3 1.30E-2 1.31E-2 1.31E-2 1.32E-2 1.32E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.59 0.59 0.60 0.60 0.60 0.60 0.60 0.0 0.0 0.0 +dft:total 1 1 1 0.60 0.60 0.61 0.62 0.62 0.62 0.62 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s - Task times cpu: 8.1s wall: 8.1s - - + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 T F F F F 1.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -37038,12 +30170,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -37055,7 +30187,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -37070,7 +30202,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -37079,18 +30211,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VS98 Correlation (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -37099,456 +30225,564 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 30.8 + Time prior to 1st pass: 30.8 - Time after variat. SCF: 501.5 - Time prior to 1st pass: 501.5 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.4159281748 -2.24D+03 1.26D-02 2.75D-02 502.8 - 5.75D-03 1.17D-02 - d= 0,ls=0.0,diis 2 -2235.4341304264 -1.82D-02 2.56D-03 1.65D-03 504.0 - 1.50D-03 9.97D-04 - d= 0,ls=0.0,diis 3 -2235.4351853446 -1.05D-03 9.41D-04 7.26D-05 505.3 - 7.78D-04 7.24D-05 - d= 0,ls=0.0,diis 4 -2235.4352979818 -1.13D-04 1.73D-04 1.74D-06 506.5 - 4.55D-04 8.25D-06 - d= 0,ls=0.0,diis 5 -2235.4353067133 -8.73D-06 2.28D-05 5.55D-08 507.8 - 5.68D-05 1.10D-07 - d= 0,ls=0.0,diis 6 -2235.4353068387 -1.25D-07 2.18D-06 7.22D-10 509.0 - 8.90D-07 3.17D-10 + d= 0,ls=0.0,diis 1 -2236.5874281724 -2.24D+03 1.30D-02 2.36D-02 30.9 + 3.03D-03 5.96D-03 + d= 0,ls=0.0,diis 2 -2236.6073437701 -1.99D-02 2.52D-03 2.06D-03 30.9 + 1.54D-03 8.78D-04 + d= 0,ls=0.0,diis 3 -2236.6085250712 -1.18D-03 1.37D-03 1.49D-04 30.9 + 1.01D-03 8.30D-05 + d= 0,ls=0.0,diis 4 -2236.6087193322 -1.94D-04 1.89D-04 1.87D-06 31.0 + 3.05D-04 6.39D-06 + d= 0,ls=0.0,diis 5 -2236.6087259470 -6.61D-06 2.36D-05 6.70D-08 31.0 + 4.48D-05 1.27D-07 + d= 0,ls=0.0,diis 6 -2236.6087260697 -1.23D-07 2.28D-06 1.00D-09 31.1 + 5.48D-07 5.07D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2235.435306838699 - One electron energy = -3112.115672674549 - Coulomb energy = 959.694995063720 - Exchange-Corr. energy = -83.014629227871 + Total DFT energy = -2236.608726069668 + One electron energy = -3112.705614962156 + Coulomb energy = 960.300463296095 + Exchange-Corr. energy = -84.203574403607 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 33.000000009740 - - Total iterative time = 7.5s + Numeric. integr. density = 33.000000008979 + Total iterative time = 0.3s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-5.030124D+01 - MO Center= 1.8D-17, 1.6D-17, -6.2D-18, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.036372D+01 + MO Center= 2.6D-17, -2.7D-17, -6.7D-18, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.991929 1 As px - - Vector 6 Occ=1.000000D+00 E=-8.152314D+00 - MO Center= -1.9D-16, 9.1D-18, -1.8D-16, r^2= 1.2D-01 + 7 0.832650 1 As py 6 -0.494893 1 As px + 8 0.217703 1 As pz + + Vector 6 Occ=1.000000D+00 E=-8.165475D+00 + MO Center= 4.7D-17, 3.9D-17, -6.4D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.176631 1 As s 2 -0.484293 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.992994D+00 - MO Center= -1.8D-16, -4.3D-16, 1.6D-16, r^2= 1.3D-01 + 3 1.164107 1 As s 2 -0.485523 1 As s + + Vector 7 Occ=1.000000D+00 E=-6.019419D+00 + MO Center= 2.6D-17, -4.9D-16, 4.1D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.908670 1 As py 11 -0.433050 1 As pz - 9 -0.409184 1 As px 7 0.363080 1 As py - 8 -0.173035 1 As pz 6 -0.163499 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.992994D+00 - MO Center= 1.1D-16, 2.0D-16, 4.1D-17, r^2= 1.3D-01 + 10 1.042519 1 As py 7 0.417119 1 As py + 11 0.261080 1 As pz 9 -0.152997 1 As px + + Vector 8 Occ=1.000000D+00 E=-6.019419D+00 + MO Center= 2.5D-16, 1.3D-16, -9.3D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.768559 1 As pz 10 0.588529 1 As py - 9 0.493555 1 As px 8 0.307095 1 As pz - 7 0.235160 1 As py 6 0.197211 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.992994D+00 - MO Center= -1.7D-16, 8.3D-18, 9.7D-17, r^2= 1.3D-01 + 11 1.021970 1 As pz 8 0.408897 1 As pz + 9 0.298300 1 As px 10 -0.212156 1 As py + + Vector 9 Occ=1.000000D+00 E=-6.019419D+00 + MO Center= 8.0D-17, 3.0D-16, 2.6D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.877278 1 As px 11 -0.634374 1 As pz - 6 0.350536 1 As px 8 -0.253479 1 As pz - - Vector 10 Occ=1.000000D+00 E=-2.181971D+00 - MO Center= 2.7D-17, -4.9D-17, -7.0D-17, r^2= 1.6D-01 + 9 1.032485 1 As px 6 0.413104 1 As px + 11 -0.256574 1 As pz 10 0.215779 1 As py + + Vector 10 Occ=1.000000D+00 E=-2.219513D+00 + MO Center= -3.2D-17, 1.7D-16, -5.3D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.532199 1 As dyz 20 -0.771257 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-2.181971D+00 - MO Center= 4.2D-17, 2.0D-17, -4.5D-17, r^2= 1.6D-01 + 21 0.897792 1 As dyy 18 -0.735751 1 As dxx + 22 -0.412729 1 As dyz 20 -0.202066 1 As dxz + 23 -0.162041 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-2.219513D+00 + MO Center= -2.0D-16, 3.6D-17, -2.6D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.533188 1 As dxz 22 0.777280 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-2.181971D+00 - MO Center= 5.8D-17, 1.4D-16, 2.3D-18, r^2= 1.6D-01 + 23 0.939654 1 As dzz 18 -0.537238 1 As dxx + 22 -0.454032 1 As dyz 21 -0.402415 1 As dyy + 20 -0.266937 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.219513D+00 + MO Center= -1.1D-17, -1.3D-17, -5.7D-19, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.873156 1 As dyy 18 0.835438 1 As dxx - 19 0.174039 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-2.181971D+00 - MO Center= 1.2D-16, -8.3D-17, 3.3D-17, r^2= 1.6D-01 + 19 1.440285 1 As dxy 20 -0.901002 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-2.219513D+00 + MO Center= -1.1D-17, -1.3D-16, -2.0D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.682279 1 As dxy 23 -0.178245 1 As dzz - 21 0.166524 1 As dyy - - Vector 14 Occ=1.000000D+00 E=-2.181971D+00 - MO Center= 1.7D-17, -1.1D-16, 3.0D-16, r^2= 1.6D-01 + 22 1.601072 1 As dyz 18 -0.353729 1 As dxx + 23 0.231289 1 As dzz + + Vector 14 Occ=1.000000D+00 E=-2.219513D+00 + MO Center= -3.8D-17, -4.9D-17, -6.7D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.974942 1 As dzz 18 -0.536971 1 As dxx - 21 -0.437971 1 As dyy 19 0.304884 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-8.305403D-01 - MO Center= -1.7D-16, -5.7D-16, 7.8D-17, r^2= 1.3D+00 + 20 1.426878 1 As dxz 19 0.926986 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-8.556577D-01 + MO Center= -3.5D-16, -4.7D-18, -7.8D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.602917 1 As s 5 0.390325 1 As s - 3 -0.383332 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.847206D-01 - MO Center= -5.5D-17, 1.1D-15, -9.0D-16, r^2= 2.0D+00 + 4 0.612322 1 As s 5 0.426149 1 As s + 3 -0.399771 1 As s + + Vector 16 Occ=1.000000D+00 E=-4.006090D-01 + MO Center= 7.3D-17, 3.7D-16, 6.8D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.707243 1 As px 14 0.334510 1 As pz - 13 -0.299598 1 As py 9 -0.273743 1 As px - 15 -0.244072 1 As px - - Vector 17 Occ=1.000000D+00 E=-3.847206D-01 - MO Center= 2.1D-15, 8.1D-16, -2.4D-16, r^2= 2.0D+00 + 14 0.831881 1 As pz 11 -0.322791 1 As pz + 17 -0.272630 1 As pz + + Vector 17 Occ=1.000000D+00 E=-4.006090D-01 + MO Center= 8.7D-16, -1.6D-15, -4.0D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.780941 1 As py 10 -0.302269 1 As py - 16 -0.269505 1 As py 12 0.248765 1 As px - 14 0.173482 1 As pz - - Vector 18 Occ=1.000000D+00 E=-3.847206D-01 - MO Center= -1.9D-15, 1.9D-15, 7.2D-17, r^2= 2.0D+00 + 13 0.629695 1 As py 12 -0.566943 1 As px + 10 -0.244337 1 As py 9 0.219988 1 As px + 16 -0.206368 1 As py 15 0.185803 1 As px + + Vector 18 Occ=1.000000D+00 E=-4.006090D-01 + MO Center= -1.4D-15, 2.4D-16, 8.3D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.748235 1 As pz 12 -0.373861 1 As px - 11 -0.289610 1 As pz 17 -0.258219 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.558351D-01 - MO Center= 5.2D-15, -1.3D-15, -1.9D-16, r^2= 5.6D+00 + 12 0.621156 1 As px 13 0.553763 1 As py + 9 -0.241024 1 As px 10 -0.214874 1 As py + 15 -0.203570 1 As px 16 -0.181483 1 As py + 14 -0.160978 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.719197D-01 + MO Center= -1.9D-13, -1.5D-14, -8.8D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.257524 1 As px 12 1.093338 1 As px - 9 -0.295699 1 As px 16 -0.261341 1 As py - 13 -0.227219 1 As py - - Vector 20 Occ=0.000000D+00 E= 2.558351D-01 - MO Center= 1.9D-16, -4.0D-17, 2.8D-16, r^2= 5.6D+00 + 15 1.283357 1 As px 12 1.106262 1 As px + 9 -0.299849 1 As px + + Vector 20 Occ=0.000000D+00 E= 2.719197D-01 + MO Center= -1.1D-14, 1.4D-13, -8.5D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.278756 1 As pz 14 1.111798 1 As pz - 11 -0.300692 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.558351D-01 - MO Center= -4.4D-15, -2.3D-14, 2.0D-15, r^2= 5.6D+00 + 16 1.282604 1 As py 13 1.105612 1 As py + 10 -0.299673 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.719197D-01 + MO Center= 9.3D-15, -1.2D-14, -1.9D-13, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.255284 1 As py 13 1.091390 1 As py - 10 -0.295172 1 As py 15 0.254069 1 As px - 12 0.220897 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.757002D-01 - MO Center= -4.8D-16, 2.5D-14, -2.5D-15, r^2= 4.3D+00 + 17 1.285172 1 As pz 14 1.107826 1 As pz + 11 -0.300273 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.731922D-01 + MO Center= 1.9D-13, -1.1D-13, 2.1D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.330907 1 As s 4 -1.687448 1 As s - 24 -0.709399 1 As dxx 27 -0.709399 1 As dyy - 29 -0.709399 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 5.044843D-01 - MO Center= -3.3D-16, 1.5D-16, -7.6D-17, r^2= 1.8D+00 + 5 3.209926 1 As s 4 -1.723060 1 As s + 24 -0.642759 1 As dxx 27 -0.642759 1 As dyy + 29 -0.642759 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.999659D-01 + MO Center= 6.0D-16, 1.1D-16, -1.4D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.910179 1 As dyy 24 -0.722467 1 As dxx - 26 -0.369913 1 As dxz 28 -0.371159 1 As dyz - 25 0.290231 1 As dxy 21 -0.213750 1 As dyy - 29 -0.187712 1 As dzz 18 0.169667 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 5.044843D-01 - MO Center= -5.0D-16, -5.5D-16, 3.6D-16, r^2= 1.8D+00 + 27 0.883046 1 As dyy 29 -0.751234 1 As dzz + 26 0.590492 1 As dxz 21 -0.207551 1 As dyy + 25 0.179099 1 As dxy 23 0.176570 1 As dzz + 28 0.162102 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 4.999659D-01 + MO Center= 3.9D-17, 1.0D-16, 7.2D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.994656 1 As dzz 24 -0.667436 1 As dxx - 27 -0.327219 1 As dyy 23 -0.233589 1 As dzz - 26 -0.172005 1 As dxz 18 0.156744 1 As dxx - - Vector 25 Occ=0.000000D+00 E= 5.044843D-01 - MO Center= 1.4D-15, 4.9D-16, 1.7D-16, r^2= 1.8D+00 + 25 1.590895 1 As dxy 28 -0.454368 1 As dyz + 19 -0.373923 1 As dxy 24 0.341842 1 As dxx + 26 -0.203326 1 As dxz 29 -0.184372 1 As dzz + 27 -0.157470 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 4.999659D-01 + MO Center= 3.9D-16, 7.2D-17, 8.2D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.633035 1 As dxz 28 0.400233 1 As dyz - 20 -0.383509 1 As dxz 24 -0.262097 1 As dxx - 27 0.243560 1 As dyy 25 -0.215309 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 5.044843D-01 - MO Center= 3.1D-16, -1.9D-15, 1.1D-15, r^2= 1.8D+00 + 26 1.623339 1 As dxz 20 -0.381549 1 As dxz + 27 -0.356026 1 As dyy 29 0.250025 1 As dzz + 28 0.220633 1 As dyz 25 0.212404 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 4.999659D-01 + MO Center= -8.9D-17, -1.8D-17, 3.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.612095 1 As dyz 26 -0.525135 1 As dxz - 22 -0.378591 1 As dyz 25 -0.373706 1 As dxy - 27 0.195213 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 5.044843D-01 - MO Center= -1.2D-15, -1.1D-15, -4.1D-16, r^2= 1.8D+00 + 28 1.622651 1 As dyz 22 -0.381387 1 As dyz + 24 0.346826 1 As dxx 26 -0.309808 1 As dxz + 25 0.200051 1 As dxy 29 -0.179906 1 As dzz + 27 -0.166920 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 4.999659D-01 + MO Center= 3.6D-17, 8.7D-17, 2.5D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.687979 1 As dxy 28 0.476553 1 As dyz - 19 -0.396412 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.379438D+00 - MO Center= 2.6D-17, -4.2D-17, -2.6D-17, r^2= 2.3D+00 + 24 0.881810 1 As dxx 25 -0.694169 1 As dxy + 29 -0.591709 1 As dzz 28 -0.464358 1 As dyz + 27 -0.290101 1 As dyy 18 -0.207260 1 As dxx + 19 0.163157 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.385654D+00 + MO Center= -3.9D-17, 2.6D-17, -5.8D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.242759 1 As s 24 -1.784897 1 As dxx - 27 -1.784897 1 As dyy 29 -1.784897 1 As dzz - 4 0.925545 1 As s 3 -0.566312 1 As s - 2 0.194644 1 As s 18 -0.171264 1 As dxx - 21 -0.171264 1 As dyy 23 -0.171264 1 As dzz - - + 5 3.352721 1 As s 24 -1.807267 1 As dxx + 27 -1.807267 1 As dyy 29 -1.807267 1 As dzz + 4 0.850724 1 As s 3 -0.583562 1 As s + 2 0.187903 1 As s 18 -0.164646 1 As dxx + 21 -0.164646 1 As dyy 23 -0.164646 1 As dzz + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-5.029144D+01 - MO Center= -1.5D-18, 1.6D-17, -4.4D-17, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.035366D+01 + MO Center= -2.4D-18, -2.8D-17, 2.0D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.880752 1 As pz 7 -0.458506 1 As py - - Vector 6 Occ=1.000000D+00 E=-8.134348D+00 - MO Center= -3.7D-17, 5.5D-17, -2.1D-16, r^2= 1.2D-01 + 8 0.973334 1 As pz 6 0.193421 1 As px + + Vector 6 Occ=1.000000D+00 E=-8.148927D+00 + MO Center= -1.4D-16, 4.1D-17, -1.6D-16, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.170934 1 As s 2 -0.484661 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.970868D+00 - MO Center= 1.1D-16, 5.9D-17, 2.5D-16, r^2= 1.3D-01 + 3 1.161909 1 As s 2 -0.485728 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.997005D+00 + MO Center= 3.6D-17, 4.2D-16, 1.5D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.879632 1 As py 9 -0.550663 1 As px - 7 0.351542 1 As py 11 0.321312 1 As pz - 6 -0.220070 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.970868D+00 - MO Center= -1.2D-16, 8.7D-17, 1.3D-16, r^2= 1.3D-01 + 9 0.742995 1 As px 10 0.584044 1 As py + 11 0.533866 1 As pz 6 0.297335 1 As px + 7 0.233725 1 As py 8 0.213645 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.997005D+00 + MO Center= -3.3D-17, 1.6D-16, -1.6D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.870629 1 As px 10 0.618170 1 As py - 6 0.347943 1 As px 7 0.247049 1 As py - 11 -0.200239 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.970868D+00 - MO Center= 5.7D-17, 6.1D-18, 5.5D-16, r^2= 1.3D-01 + 9 0.788402 1 As px 10 -0.608794 1 As py + 11 -0.431225 1 As pz 6 0.315506 1 As px + 7 -0.243630 1 As py 8 -0.172569 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.997005D+00 + MO Center= 1.0D-16, -3.5D-16, 7.7D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.018277 1 As pz 8 0.406950 1 As pz - 9 0.344964 1 As px 10 -0.156003 1 As py - - Vector 10 Occ=1.000000D+00 E=-2.174656D+00 - MO Center= 1.1D-17, -1.8D-16, -5.2D-18, r^2= 1.6D-01 + 11 0.840948 1 As pz 10 -0.682953 1 As py + 8 0.336534 1 As pz 7 -0.273307 1 As py + + Vector 10 Occ=1.000000D+00 E=-2.207427D+00 + MO Center= 3.0D-17, 9.0D-17, -1.4D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.914214 1 As dyy 18 -0.781424 1 As dxx - 20 -0.203405 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-2.174656D+00 - MO Center= -1.8D-17, -3.2D-17, -2.5D-16, r^2= 1.6D-01 + 22 1.440004 1 As dyz 23 0.428147 1 As dzz + 20 0.390681 1 As dxz 19 -0.359053 1 As dxy + 21 -0.344213 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.207427D+00 + MO Center= 2.8D-17, -1.9D-17, -9.3D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.161185 1 As dxz 22 -1.126228 1 As dyz - 23 -0.322898 1 As dzz 21 0.210635 1 As dyy - 19 0.181619 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-2.174656D+00 - MO Center= -3.2D-17, -6.2D-17, -6.9D-17, r^2= 1.6D-01 + 18 0.951027 1 As dxx 21 -0.560039 1 As dyy + 23 -0.390988 1 As dzz 20 -0.318834 1 As dxz + 19 0.275596 1 As dxy 22 0.230846 1 As dyz + + Vector 12 Occ=1.000000D+00 E=-2.207427D+00 + MO Center= -9.3D-18, -3.1D-17, 2.6D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.286513 1 As dyz 20 0.922181 1 As dxz - 23 -0.394172 1 As dzz 18 0.207886 1 As dxx - 21 0.186286 1 As dyy - - Vector 13 Occ=1.000000D+00 E=-2.174656D+00 - MO Center= -2.0D-16, -2.3D-18, -2.6D-16, r^2= 1.6D-01 + 22 0.793762 1 As dyz 23 -0.782601 1 As dzz + 21 0.743807 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-2.207427D+00 + MO Center= 9.4D-17, -2.7D-17, 1.5D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.845934 1 As dxz 23 0.844374 1 As dzz - 18 -0.569437 1 As dxx 21 -0.274937 1 As dyy - 22 0.174828 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-2.174656D+00 - MO Center= 6.7D-17, 2.3D-17, 9.4D-18, r^2= 1.6D-01 + 20 1.606510 1 As dxz 22 -0.385141 1 As dyz + 18 0.240609 1 As dxx 19 -0.233309 1 As dxy + 23 -0.182589 1 As dzz + + Vector 14 Occ=1.000000D+00 E=-2.207427D+00 + MO Center= 1.3D-17, -7.6D-17, -1.5D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.714273 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-6.267791D-01 - MO Center= 1.1D-15, -1.5D-16, -6.1D-16, r^2= 1.3D+00 + 19 1.645303 1 As dxy 20 0.368571 1 As dxz + 22 0.259891 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-6.252121D-01 + MO Center= -4.5D-16, 1.2D-16, 4.8D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.565435 1 As s 5 0.405459 1 As s - 3 -0.383985 1 As s - - Vector 16 Occ=0.000000D+00 E=-3.160443D-02 - MO Center= -8.9D-16, -1.3D-15, 1.1D-15, r^2= 2.8D+00 + 4 0.591829 1 As s 5 0.498293 1 As s + 3 -0.413563 1 As s + + Vector 16 Occ=0.000000D+00 E=-2.226541D-02 + MO Center= -6.2D-16, -2.5D-16, -9.0D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.473240 1 As pz 17 -0.394277 1 As pz - 13 -0.289697 1 As py 12 -0.279185 1 As px - 16 0.241360 1 As py 15 0.232602 1 As px - 11 -0.200997 1 As pz - - Vector 17 Occ=0.000000D+00 E=-3.160443D-02 - MO Center= -9.3D-16, -3.1D-16, 5.0D-16, r^2= 2.8D+00 + 17 0.607019 1 As pz 14 -0.489346 1 As pz + 11 0.224845 1 As pz + + Vector 17 Occ=0.000000D+00 E=-2.226541D-02 + MO Center= -6.8D-17, -1.6D-16, 5.2D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.517632 1 As px 15 -0.431262 1 As px - 13 -0.326784 1 As py 16 0.272258 1 As py - 9 -0.219852 1 As px - - Vector 18 Occ=0.000000D+00 E=-3.160443D-02 - MO Center= -3.9D-16, -6.3D-16, 6.9D-16, r^2= 2.8D+00 + 15 0.598617 1 As px 12 -0.482573 1 As px + 9 0.221733 1 As px + + Vector 18 Occ=0.000000D+00 E=-2.226541D-02 + MO Center= -4.3D-16, 8.7D-17, 2.7D-17, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.441716 1 As py 14 0.388297 1 As pz - 16 -0.368013 1 As py 17 -0.323507 1 As pz - 12 0.199845 1 As px 10 -0.187608 1 As py - 15 -0.166500 1 As px 11 -0.164920 1 As pz - - Vector 19 Occ=0.000000D+00 E= 3.098738D-01 - MO Center= 1.1D-14, -2.3D-15, -1.0D-14, r^2= 4.1D+00 + 16 0.602814 1 As py 13 -0.485956 1 As py + 10 0.223287 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.831717D-01 + MO Center= -5.2D-15, -2.2D-15, 2.0D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.164561 1 As s 4 -1.754116 1 As s - 24 -0.621000 1 As dxx 27 -0.621000 1 As dyy - 29 -0.621000 1 As dzz 3 -0.158351 1 As s - - Vector 20 Occ=0.000000D+00 E= 3.459555D-01 - MO Center= -1.1D-14, 4.2D-16, -6.7D-16, r^2= 4.8D+00 + 5 3.280565 1 As s 4 -1.711497 1 As s + 24 -0.684961 1 As dxx 27 -0.684961 1 As dyy + 29 -0.684961 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.210703D-01 + MO Center= 5.2D-15, 2.6D-16, -8.2D-17, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.247941 1 As px 15 1.208957 1 As px - 9 -0.355926 1 As px - - Vector 21 Occ=0.000000D+00 E= 3.459555D-01 - MO Center= -6.3D-16, 2.3D-15, 1.1D-14, r^2= 4.8D+00 + 12 1.301857 1 As px 15 1.159304 1 As px + 9 -0.380881 1 As px + + Vector 21 Occ=0.000000D+00 E= 3.210703D-01 + MO Center= -1.2D-16, 8.1D-17, -1.8D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.219127 1 As pz 17 1.181044 1 As pz - 11 -0.347708 1 As pz 13 0.275666 1 As py - 16 0.267055 1 As py - - Vector 22 Occ=0.000000D+00 E= 3.459555D-01 - MO Center= -1.4D-16, -7.9D-16, 1.9D-16, r^2= 4.8D+00 + 14 1.300747 1 As pz 17 1.158315 1 As pz + 11 -0.380557 1 As pz + + Vector 22 Occ=0.000000D+00 E= 3.210703D-01 + MO Center= 9.7D-17, 1.6D-15, 3.7D-17, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.219852 1 As py 16 1.181746 1 As py - 10 -0.347915 1 As py 14 -0.271923 1 As pz - 17 -0.263429 1 As pz - - Vector 23 Occ=0.000000D+00 E= 5.185104D-01 - MO Center= 8.7D-16, 4.8D-16, -3.1D-16, r^2= 1.8D+00 + 13 1.301222 1 As py 16 1.158738 1 As py + 10 -0.380696 1 As py + + Vector 23 Occ=0.000000D+00 E= 5.931746D-01 + MO Center= -1.5D-16, -2.9D-17, 2.5D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.994342 1 As dxx 29 -0.598511 1 As dzz - 27 -0.395831 1 As dyy 25 0.338848 1 As dxy - 18 -0.225194 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 5.185104D-01 - MO Center= -7.1D-17, 6.6D-16, -5.4D-18, r^2= 1.8D+00 + 29 0.978731 1 As dzz 28 -0.497109 1 As dyz + 24 -0.493654 1 As dxx 27 -0.485077 1 As dyy + 23 -0.221212 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 5.931746D-01 + MO Center= 1.0D-16, 1.8D-16, 1.6D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.915502 1 As dyy 29 -0.826838 1 As dzz - 25 -0.219426 1 As dxy 21 -0.207338 1 As dyy - 23 0.187258 1 As dzz 26 -0.154361 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 5.185104D-01 - MO Center= 7.6D-16, 4.2D-16, -1.0D-15, r^2= 1.8D+00 + 24 0.889679 1 As dxx 27 -0.875694 1 As dyy + 18 -0.201084 1 As dxx 21 0.197924 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 5.931746D-01 + MO Center= 8.1D-16, -9.4D-17, -2.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.652550 1 As dxz 28 0.523420 1 As dyz - 20 -0.374261 1 As dxz 25 -0.341220 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 5.185104D-01 - MO Center= -3.8D-16, 6.4D-16, -1.3D-15, r^2= 1.8D+00 + 26 1.492281 1 As dxz 25 0.936118 1 As dxy + 20 -0.337284 1 As dxz 19 -0.211581 1 As dxy + 28 0.166541 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.931746D-01 + MO Center= 2.7D-16, 2.7D-16, -2.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.681008 1 As dyz 26 -0.472169 1 As dxz - 22 -0.380706 1 As dyz 25 0.287103 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 5.185104D-01 - MO Center= 3.0D-16, 9.1D-16, 1.2D-16, r^2= 1.8D+00 + 25 1.436082 1 As dxy 26 -0.947417 1 As dxz + 28 0.411964 1 As dyz 19 -0.324582 1 As dxy + 20 0.214134 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 5.931746D-01 + MO Center= -1.3D-17, 6.5D-17, 8.7D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.664211 1 As dxy 26 0.381567 1 As dxz - 19 -0.376902 1 As dxy 24 -0.216993 1 As dxx - 27 0.214163 1 As dyy 28 -0.174103 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.360957D+00 - MO Center= 1.8D-16, -5.8D-17, 1.1D-16, r^2= 2.5D+00 + 28 1.636176 1 As dyz 25 -0.421859 1 As dxy + 22 -0.369807 1 As dyz 29 0.292350 1 As dzz + 27 -0.203735 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.401012D+00 + MO Center= -6.3D-17, 1.6D-18, -5.2D-17, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.389823 1 As s 24 -1.811017 1 As dxx - 27 -1.811017 1 As dyy 29 -1.811017 1 As dzz - 4 0.845051 1 As s 3 -0.599493 1 As s - 2 0.188327 1 As s 18 -0.161313 1 As dxx - 21 -0.161313 1 As dyy 23 -0.161313 1 As dzz - + 5 3.275331 1 As s 24 -1.793661 1 As dxx + 27 -1.793661 1 As dyy 29 -1.793661 1 As dzz + 4 0.889723 1 As s 3 -0.567667 1 As s + 2 0.191213 1 As s 18 -0.169254 1 As dxx + 21 -0.169254 1 As dyy 23 -0.169254 1 As dzz + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 9 8 11 - overlap 1.000 1.000 0.810 0.659 0.809 1.000 0.750 0.729 0.803 0.907 + beta 1 2 4 5 3 6 8 9 8 11 + overlap 1.000 1.000 0.971 0.962 0.990 1.000 0.737 0.835 0.673 0.782 alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 10 14 13 15 17 18 16 20 21 - overlap 0.818 0.987 0.974 0.853 1.000 0.943 0.873 0.892 0.963 0.966 + beta 12 14 10 14 15 16 18 17 20 22 + overlap 0.840 0.667 0.825 0.697 1.000 0.959 0.842 0.840 0.959 0.953 alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 24 23 25 26 27 28 29 - overlap 0.966 0.999 0.669 0.738 0.962 0.909 0.870 0.999 1.000 + beta 21 19 23 26 25 27 24 28 29 + overlap 0.955 1.000 0.724 0.723 0.846 0.781 0.668 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7507 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 2.90E-4 2.93E-4 2.95E-4 4.92E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.47E-2 6.70E-2 6.77E-2 6.77E-2 6.78E-2 6.78E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.25 0.25 0.25 0.26 0.26 0.26 4.34E-2 0.0 0.0 0.0 +dft:xcrho 48 63 78 3.70E-2 3.95E-2 4.20E-2 3.77E-2 3.90E-2 3.99E-2 5.11E-4 0.0 0.0 0.0 +dft:tabcd 48 63 78 2.50E-2 2.77E-2 2.90E-2 2.90E-2 2.96E-2 3.02E-2 3.87E-4 0.0 0.0 0.0 +dft:ebf 48 63 78 1.20E-2 1.42E-2 1.70E-2 1.41E-2 1.46E-2 1.53E-2 1.96E-4 0.0 0.0 0.0 +dft:excf 48 63 78 6.00E-3 7.75E-3 9.00E-3 7.95E-3 8.11E-3 8.33E-3 1.07E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 1.76E-3 1.77E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.77E-5 4.88E-5 5.20E-5 8.66E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.50E-3 2.00E-3 1.48E-3 1.48E-3 1.48E-3 1.23E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.25E-3 6.00E-3 4.86E-3 4.86E-3 4.86E-3 8.11E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.25 0.26 0.26 0.26 0.26 0.26 4.35E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.50E-3 3.00E-3 3.68E-3 3.77E-3 3.80E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 1.02E-2 1.30E-2 1.26E-2 1.26E-2 1.27E-2 1.27E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.34 0.34 0.35 0.35 0.35 0.35 0.35 0.0 0.0 0.0 +dft:total 1 1 1 0.35 0.36 0.37 0.37 0.37 0.37 0.37 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s - Task times cpu: 8.1s wall: 8.1s - - + Task times cpu: 0.4s wall: 0.4s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + perdew86 is a nonlocal functional; adding perdew81 local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 T F F F F 1.000000 0.000000 + 4 F T F F F 1.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -37566,12 +30800,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -37583,7 +30818,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -37598,7 +30833,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -37607,18 +30842,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 ACM (AD Becke, J.Chem.Phys. 98, 5648 (1993) doi:10.1063/1.464913) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -37627,451 +30856,579 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 31.2 + Time prior to 1st pass: 31.2 - Time after variat. SCF: 509.6 - Time prior to 1st pass: 509.6 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.3640803420 -2.24D+03 1.81D-02 7.39D-02 510.9 - 5.89D-03 5.63D-02 - d= 0,ls=0.0,diis 2 -2235.3842714428 -2.02D-02 4.37D-03 2.32D-03 512.1 - 3.10D-03 1.31D-03 - d= 0,ls=0.0,diis 3 -2235.3855265086 -1.26D-03 1.13D-03 4.30D-04 513.4 - 5.92D-04 3.52D-04 - d= 0,ls=0.0,diis 4 -2235.3857153418 -1.89D-04 5.53D-05 3.53D-07 514.6 - 3.23D-05 1.21D-07 - d= 0,ls=0.0,diis 5 -2235.3857155913 -2.50D-07 2.50D-06 4.00D-09 515.9 - 1.18D-05 1.01D-08 - d= 0,ls=0.0,diis 6 -2235.3857155979 -6.65D-09 2.12D-07 4.68D-12 517.1 - 2.09D-07 4.45D-12 + d= 0,ls=0.0,diis 1 -2235.4404307796 -2.24D+03 1.25D-02 2.22D-02 31.3 + 2.85D-03 5.39D-03 + d= 0,ls=0.0,diis 2 -2235.4592009042 -1.88D-02 2.72D-03 2.09D-03 31.3 + 1.40D-03 7.17D-04 + d= 0,ls=0.0,diis 3 -2235.4604302729 -1.23D-03 1.36D-03 1.45D-04 31.4 + 8.90D-04 7.11D-05 + d= 0,ls=0.0,diis 4 -2235.4606131430 -1.83D-04 1.95D-04 1.93D-06 31.5 + 2.94D-04 6.25D-06 + d= 0,ls=0.0,diis 5 -2235.4606197741 -6.63D-06 2.43D-05 6.98D-08 31.6 + 4.74D-05 1.40D-07 + d= 0,ls=0.0,diis 6 -2235.4606199094 -1.35D-07 2.26D-06 1.01D-09 31.7 + 6.42D-07 4.15D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2235.385715597929 - One electron energy = -3111.539930895771 - Coulomb energy = 959.051243881558 - Exchange-Corr. energy = -82.897028583716 + Total DFT energy = -2235.460619909434 + One electron energy = -3112.525523941284 + Coulomb energy = 960.111411767923 + Exchange-Corr. energy = -83.046507736073 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 33.000000010045 - - Total iterative time = 7.5s + Numeric. integr. density = 33.000000009139 + Total iterative time = 0.5s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.823024D+01 - MO Center= 9.1D-18, -4.1D-17, 8.8D-18, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.031423D+01 + MO Center= 4.0D-18, -2.0D-17, 3.1D-18, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.941270 1 As py 8 -0.295629 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.072585D+00 - MO Center= -3.5D-17, 5.6D-17, -1.6D-16, r^2= 1.2D-01 + 7 0.904593 1 As py 8 0.396924 1 As pz + + Vector 6 Occ=1.000000D+00 E=-8.152433D+00 + MO Center= 7.5D-19, 1.7D-16, -1.8D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.137092 1 As s 2 -0.487734 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.128584D+00 - MO Center= -3.8D-17, 1.2D-16, 9.7D-18, r^2= 1.3D-01 + 3 1.164909 1 As s 2 -0.485395 1 As s + + Vector 7 Occ=1.000000D+00 E=-6.003424D+00 + MO Center= 1.1D-17, -3.1D-16, -1.6D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.073936 1 As py 7 0.429263 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.128584D+00 - MO Center= -1.9D-17, -4.9D-17, 1.3D-16, r^2= 1.3D-01 + 11 0.901438 1 As pz 9 0.512360 1 As px + 8 0.360788 1 As pz 10 0.320938 1 As py + 6 0.205065 1 As px + + Vector 8 Occ=1.000000D+00 E=-6.003424D+00 + MO Center= -1.1D-16, 9.7D-17, -7.6D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.076372 1 As pz 8 0.430236 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.128584D+00 - MO Center= -2.5D-16, 1.1D-16, -1.3D-16, r^2= 1.3D-01 + 9 0.811917 1 As px 11 -0.602208 1 As pz + 10 0.395275 1 As py 6 0.324958 1 As px + 8 -0.241025 1 As pz 7 0.158203 1 As py + + Vector 9 Occ=1.000000D+00 E=-6.003424D+00 + MO Center= 3.3D-17, -3.0D-16, 2.5D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.078820 1 As px 6 0.431215 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.693316D+00 - MO Center= 8.9D-17, 1.4D-16, -1.8D-18, r^2= 1.6D-01 + 10 0.958573 1 As py 9 -0.506343 1 As px + 7 0.383655 1 As py 6 -0.202657 1 As px + + Vector 10 Occ=1.000000D+00 E=-2.202812D+00 + MO Center= -2.2D-17, -1.0D-16, 2.8D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.711265 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.693316D+00 - MO Center= 5.1D-18, -1.5D-18, 1.9D-16, r^2= 1.6D-01 + 19 1.205214 1 As dxy 22 -1.192020 1 As dyz + 20 -0.261453 1 As dxz + + Vector 11 Occ=1.000000D+00 E=-2.202812D+00 + MO Center= -2.7D-16, 2.7D-16, -2.0D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.553094 1 As dxz 22 -0.721713 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.693316D+00 - MO Center= 1.2D-17, 2.3D-17, 9.9D-19, r^2= 1.6D-01 + 22 -1.039008 1 As dyz 20 1.026261 1 As dxz + 19 -0.830681 1 As dxy 23 -0.210790 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-2.202812D+00 + MO Center= 4.4D-17, -1.2D-16, -8.5D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.554537 1 As dyz 20 0.722941 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.693316D+00 - MO Center= 2.9D-16, -8.3D-17, -1.5D-17, r^2= 1.6D-01 + 20 1.181042 1 As dxz 19 0.714837 1 As dxy + 21 -0.516371 1 As dyy 23 0.433877 1 As dzz + 22 0.359589 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.202812D+00 + MO Center= -8.7D-17, 1.6D-18, 2.3D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.967359 1 As dxx 23 -0.666823 1 As dzz - 21 -0.300536 1 As dyy - - Vector 14 Occ=1.000000D+00 E=-1.693316D+00 - MO Center= 7.6D-18, 1.2D-16, 5.4D-17, r^2= 1.6D-01 + 21 -0.792841 1 As dyy 18 0.787807 1 As dxx + 20 -0.561981 1 As dxz 19 -0.271149 1 As dxy + 22 -0.265845 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-2.202812D+00 + MO Center= 1.7D-16, 8.8D-17, -1.1D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.941980 1 As dyy 23 -0.731583 1 As dzz - 18 -0.210397 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-6.074010D-01 - MO Center= -5.6D-16, 2.4D-16, -4.1D-16, r^2= 1.3D+00 + 23 0.866239 1 As dzz 18 -0.584420 1 As dxx + 22 -0.508051 1 As dyz 19 -0.481101 1 As dxy + 20 -0.355372 1 As dxz 21 -0.281819 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-8.505478D-01 + MO Center= 3.2D-16, 3.6D-16, 2.7D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.642661 1 As s 5 0.425225 1 As s - 3 -0.414295 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.547859D-01 - MO Center= -2.3D-16, -4.9D-16, -1.5D-15, r^2= 2.0D+00 + 4 0.605601 1 As s 5 0.426698 1 As s + 3 -0.398436 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.973023D-01 + MO Center= 4.6D-16, -2.5D-16, 5.1D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.671599 1 As py 14 0.392520 1 As pz - 12 0.300139 1 As px 10 -0.264493 1 As py - 16 -0.236562 1 As py 11 -0.154584 1 As pz - - Vector 17 Occ=1.000000D+00 E=-2.547859D-01 - MO Center= -9.0D-16, -9.6D-16, -3.2D-16, r^2= 2.0D+00 + 14 0.703138 1 As pz 12 0.366515 1 As px + 13 -0.293703 1 As py 11 -0.273258 1 As pz + 17 -0.232924 1 As pz + + Vector 17 Occ=1.000000D+00 E=-3.973023D-01 + MO Center= -6.6D-17, 3.6D-16, 7.8D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.595893 1 As pz 13 -0.489766 1 As py - 12 0.316609 1 As px 11 -0.234678 1 As pz - 17 -0.209896 1 As pz 10 0.192882 1 As py - 16 0.172514 1 As py - - Vector 18 Occ=1.000000D+00 E=-2.547859D-01 - MO Center= 2.5D-16, 1.4D-15, -1.1D-15, r^2= 2.0D+00 + 13 0.614465 1 As py 14 0.448861 1 As pz + 12 -0.368718 1 As px 10 -0.238797 1 As py + 16 -0.203550 1 As py 11 -0.174439 1 As pz + + Vector 18 Occ=1.000000D+00 E=-3.973023D-01 + MO Center= -2.4D-16, -3.4D-16, 1.0D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.710546 1 As px 14 -0.431324 1 As pz - 9 -0.279831 1 As px 15 -0.250281 1 As px - 11 0.169866 1 As pz 17 0.151928 1 As pz - - Vector 19 Occ=0.000000D+00 E= 1.756848D-01 - MO Center= -2.6D-14, 6.4D-15, -2.3D-13, r^2= 4.1D+00 + 12 0.666867 1 As px 13 0.501167 1 As py + 9 -0.259162 1 As px 15 -0.220908 1 As px + 10 -0.194767 1 As py 16 -0.166018 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.770312D-01 + MO Center= 3.5D-14, 4.0D-14, -5.8D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.090713 1 As s 4 -1.747628 1 As s - 24 -0.575460 1 As dxx 27 -0.575460 1 As dyy - 29 -0.575460 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.833417D-01 - MO Center= 1.3D-14, -1.0D-15, -8.8D-16, r^2= 5.6D+00 + 5 3.208177 1 As s 4 -1.725517 1 As s + 24 -0.642435 1 As dxx 27 -0.642435 1 As dyy + 29 -0.642435 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.797728D-01 + MO Center= -4.3D-14, 4.4D-15, 4.6D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.279730 1 As px 12 1.116527 1 As px - 9 -0.306615 1 As px - - Vector 21 Occ=0.000000D+00 E= 1.833417D-01 - MO Center= -1.3D-15, -1.8D-14, 1.2D-15, r^2= 5.6D+00 + 17 -0.945793 1 As pz 15 0.870219 1 As px + 14 -0.816724 1 As pz 12 0.751463 1 As px + 11 0.221654 1 As pz 9 -0.203942 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.797728D-01 + MO Center= 4.9D-15, 9.3D-16, 4.6D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.279785 1 As py 13 1.116575 1 As py - 10 -0.306629 1 As py - - Vector 22 Occ=0.000000D+00 E= 1.833417D-01 - MO Center= 1.4D-14, 1.3D-14, 2.3D-13, r^2= 5.6D+00 + 15 0.948360 1 As px 17 0.857508 1 As pz + 12 0.818941 1 As px 14 0.740487 1 As pz + 9 -0.222255 1 As px 11 -0.200963 1 As pz + 16 0.158658 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.797728D-01 + MO Center= 1.9D-15, -4.5D-14, 6.1D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.280737 1 As pz 14 1.117405 1 As pz - 11 -0.306857 1 As pz - - Vector 23 Occ=0.000000D+00 E= 3.631951D-01 - MO Center= -2.1D-17, 1.9D-16, 1.0D-16, r^2= 1.8D+00 + 16 1.275395 1 As py 13 1.101346 1 As py + 10 -0.298898 1 As py 17 -0.173304 1 As pz + + Vector 23 Occ=0.000000D+00 E= 5.016541D-01 + MO Center= 4.3D-16, -1.7D-16, 1.5D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.506207 1 As dxy 26 0.916953 1 As dxz - 19 -0.369945 1 As dxy 20 -0.225216 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 3.631951D-01 - MO Center= -4.4D-18, -8.8D-17, 6.7D-17, r^2= 1.8D+00 + 25 1.345370 1 As dxy 27 -0.495539 1 As dyy + 28 0.474203 1 As dyz 24 0.465258 1 As dxx + 26 0.411195 1 As dxz 19 -0.317456 1 As dxy + + Vector 24 Occ=0.000000D+00 E= 5.016541D-01 + MO Center= 9.9D-17, -6.6D-17, -4.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.320235 1 As dxz 28 -0.915333 1 As dyz - 25 -0.729493 1 As dxy 20 -0.324268 1 As dxz - 22 0.224818 1 As dyz 19 0.179173 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 3.631951D-01 - MO Center= 7.5D-16, 4.5D-17, 1.8D-16, r^2= 1.8D+00 + 26 1.495834 1 As dxz 28 -0.875853 1 As dyz + 20 -0.352960 1 As dxz 25 -0.291572 1 As dxy + 22 0.206668 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 5.016541D-01 + MO Center= -2.8D-17, 4.4D-17, -2.2D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.968817 1 As dxx 29 -0.758583 1 As dzz - 18 -0.237955 1 As dxx 27 -0.210234 1 As dyy - 23 0.186318 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 3.631951D-01 - MO Center= 7.9D-16, 4.6D-16, 1.7D-17, r^2= 1.8D+00 + 29 0.848486 1 As dzz 28 0.800480 1 As dyz + 24 -0.497820 1 As dxx 26 0.419701 1 As dxz + 25 -0.362622 1 As dxy 27 -0.350666 1 As dyy + 23 -0.200211 1 As dzz 22 -0.188883 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.016541D-01 + MO Center= -2.3D-17, -2.3D-16, 2.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.998010 1 As dyy 29 -0.679626 1 As dzz - 24 -0.318384 1 As dxx 21 -0.245125 1 As dyy - 23 0.166925 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 3.631951D-01 - MO Center= 3.1D-17, -5.0D-16, 1.5D-15, r^2= 1.8D+00 + 28 1.119300 1 As dyz 25 -0.825563 1 As dxy + 29 -0.513545 1 As dzz 24 0.490701 1 As dxx + 26 0.430569 1 As dxz 22 -0.264112 1 As dyz + 19 0.194801 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.016541D-01 + MO Center= 1.6D-16, -1.8D-16, -1.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.505414 1 As dyz 26 0.732942 1 As dxz - 25 -0.567220 1 As dxy 22 -0.369750 1 As dyz - 20 -0.180020 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.167811D+00 - MO Center= -4.5D-16, -2.3D-16, 4.6D-16, r^2= 2.6D+00 + 27 0.815048 1 As dyy 25 0.649437 1 As dxy + 26 0.601425 1 As dxz 24 -0.572750 1 As dxx + 28 0.494231 1 As dyz 29 -0.242298 1 As dzz + 21 -0.192320 1 As dyy 19 -0.153243 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.393534D+00 + MO Center= 3.0D-17, 4.5D-17, 8.0D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.453780 1 As s 24 -1.823575 1 As dxx - 27 -1.823575 1 As dyy 29 -1.823575 1 As dzz - 4 0.766889 1 As s 3 -0.622710 1 As s - 2 0.180515 1 As s - - + 5 3.354024 1 As s 24 -1.807281 1 As dxx + 27 -1.807281 1 As dyy 29 -1.807281 1 As dzz + 4 0.852292 1 As s 3 -0.584345 1 As s + 2 0.188329 1 As s 18 -0.164829 1 As dxx + 21 -0.164829 1 As dyy 23 -0.164829 1 As dzz + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.822499D+01 - MO Center= -1.1D-17, 2.2D-18, 1.3D-17, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.030423D+01 + MO Center= -1.3D-17, -2.5D-17, 1.9D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.655743 1 As py 8 0.639089 1 As pz - 6 -0.384163 1 As px - - Vector 6 Occ=1.000000D+00 E=-7.064691D+00 - MO Center= -8.2D-17, -1.5D-17, -1.9D-16, r^2= 1.2D-01 + 7 0.729884 1 As py 8 -0.671331 1 As pz + + Vector 6 Occ=1.000000D+00 E=-8.135934D+00 + MO Center= -1.4D-17, -3.8D-17, -7.7D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.136759 1 As s 2 -0.487933 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.118670D+00 - MO Center= 3.8D-17, -1.4D-16, 1.4D-17, r^2= 1.3D-01 + 3 1.162876 1 As s 2 -0.485616 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.980883D+00 + MO Center= 6.1D-17, 4.4D-17, -5.4D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.057079 1 As py 7 0.422501 1 As py - 11 -0.241111 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.118670D+00 - MO Center= -6.2D-17, -8.5D-17, 1.4D-16, r^2= 1.3D-01 + 9 0.892191 1 As px 11 -0.618035 1 As pz + 6 0.357153 1 As px 8 -0.247406 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.980883D+00 + MO Center= 5.3D-17, -1.7D-16, 5.4D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.048606 1 As pz 8 0.419115 1 As pz - 10 0.238562 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.118670D+00 - MO Center= 4.6D-17, 8.1D-19, -6.8D-18, r^2= 1.3D-01 + 11 0.816405 1 As pz 9 0.565707 1 As px + 10 -0.437529 1 As py 8 0.326815 1 As pz + 6 0.226458 1 As px 7 -0.175147 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.980883D+00 + MO Center= -3.3D-16, -1.8D-16, 2.5D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.075391 1 As px 6 0.429820 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.682172D+00 - MO Center= 1.3D-18, 4.0D-17, 1.2D-19, r^2= 1.6D-01 + 10 0.993248 1 As py 7 0.397607 1 As py + 11 0.359845 1 As pz 9 0.248884 1 As px + + Vector 10 Occ=1.000000D+00 E=-2.190214D+00 + MO Center= -3.6D-17, 1.5D-17, -1.2D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.416997 1 As dxy 22 -0.937851 1 As dyz - 20 -0.259363 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.682172D+00 - MO Center= 5.1D-17, -2.3D-18, 6.2D-17, r^2= 1.6D-01 + 18 0.911642 1 As dxx 21 -0.784976 1 As dyy + 19 -0.193272 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-2.190214D+00 + MO Center= 1.0D-16, 1.1D-16, 1.6D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.685900 1 As dxz 22 -0.241282 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.682172D+00 - MO Center= -7.8D-17, 7.4D-17, -1.1D-16, r^2= 1.6D-01 + 20 1.322320 1 As dxz 19 0.960209 1 As dxy + 22 0.506992 1 As dyz + + Vector 12 Occ=1.000000D+00 E=-2.190214D+00 + MO Center= -3.5D-17, 8.1D-17, 7.4D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.417275 1 As dyz 19 0.958229 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.682172D+00 - MO Center= -4.6D-18, 8.2D-17, 7.7D-17, r^2= 1.6D-01 + 23 0.922464 1 As dzz 21 -0.586602 1 As dyy + 19 0.520883 1 As dxy 18 -0.335863 1 As dxx + 22 -0.254512 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.190214D+00 + MO Center= 5.7D-17, -8.6D-17, -1.7D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.986992 1 As dxx 21 -0.501947 1 As dyy - 23 -0.485046 1 As dzz 20 0.169104 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-1.682172D+00 - MO Center= 2.6D-18, -7.2D-17, 2.5D-17, r^2= 1.6D-01 + 22 1.479825 1 As dyz 20 -0.814524 1 As dxz + 19 0.334475 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.190214D+00 + MO Center= 2.5D-17, -1.0D-16, -1.4D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.864948 1 As dzz 21 0.849010 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-4.926754D-01 - MO Center= -3.7D-16, -1.9D-16, -3.3D-16, r^2= 1.3D+00 + 19 1.276595 1 As dxy 20 -0.732141 1 As dxz + 22 -0.675334 1 As dyz 23 -0.341659 1 As dzz + 18 0.178720 1 As dxx 21 0.162939 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-6.127970D-01 + MO Center= 5.0D-17, 5.3D-16, -4.6D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.648654 1 As s 5 0.474795 1 As s - 3 -0.432199 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.053847D-01 - MO Center= 8.0D-17, 1.2D-15, 1.7D-15, r^2= 2.3D+00 + 4 0.593181 1 As s 5 0.489906 1 As s + 3 -0.412471 1 As s + + Vector 16 Occ=0.000000D+00 E=-8.030577D-03 + MO Center= -5.4D-17, 1.2D-16, 9.3D-17, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.600684 1 As pz 13 0.411864 1 As py - 17 -0.321371 1 As pz 11 -0.244558 1 As pz - 16 -0.220350 1 As py 10 -0.167683 1 As py - - Vector 17 Occ=0.000000D+00 E=-1.053847D-01 - MO Center= 3.1D-16, 5.2D-16, -3.5D-16, r^2= 2.3D+00 + 15 0.525016 1 As px 12 -0.438842 1 As px + 17 -0.278464 1 As pz 14 0.232758 1 As pz + 9 0.200222 1 As px 16 0.163315 1 As py + + Vector 17 Occ=0.000000D+00 E=-8.030577D-03 + MO Center= 7.3D-17, 9.8D-17, 1.8D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.484238 1 As px 13 0.405578 1 As py - 14 -0.386904 1 As pz 15 -0.259071 1 As px - 16 -0.216987 1 As py 17 0.206997 1 As pz - 9 -0.197149 1 As px 10 -0.165124 1 As py - 11 0.157521 1 As pz - - Vector 18 Occ=0.000000D+00 E=-1.053847D-01 - MO Center= -3.8D-16, 1.9D-16, 3.5D-17, r^2= 2.3D+00 + 17 0.549639 1 As pz 14 -0.459424 1 As pz + 15 0.260967 1 As px 12 -0.218133 1 As px + 11 0.209612 1 As pz + + Vector 18 Occ=0.000000D+00 E=-8.030577D-03 + MO Center= 4.2D-16, -6.2D-16, 3.7D-17, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.544029 1 As px 13 -0.463194 1 As py - 15 -0.291059 1 As px 16 0.247812 1 As py - 9 -0.221491 1 As px 14 0.195341 1 As pz - 10 0.188581 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.299460D-01 - MO Center= -4.0D-14, -2.1D-13, -1.3D-13, r^2= 4.1D+00 + 16 0.586119 1 As py 13 -0.489916 1 As py + 10 0.223524 1 As py 15 -0.190027 1 As px + 12 0.158837 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.998503D-01 + MO Center= 2.4D-17, -5.5D-16, -4.5D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.125344 1 As s 4 -1.737346 1 As s - 24 -0.594451 1 As dxx 27 -0.594451 1 As dyy - 29 -0.594451 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.330372D-01 - MO Center= 7.9D-14, 1.3D-14, 1.2D-13, r^2= 5.2D+00 + 5 3.276098 1 As s 4 -1.712498 1 As s + 24 -0.682070 1 As dxx 27 -0.682070 1 As dyy + 29 -0.682070 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.372940D-01 + MO Center= -1.8D-15, -1.7D-16, 8.4D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.049661 1 As pz 14 0.989103 1 As pz - 15 0.683942 1 As px 12 0.644484 1 As px - 11 -0.277803 1 As pz 9 -0.181012 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.330372D-01 - MO Center= -6.4D-14, 1.7D-14, 4.0D-14, r^2= 5.2D+00 + 12 1.137482 1 As px 15 1.020630 1 As px + 14 -0.597684 1 As pz 17 -0.536285 1 As pz + 9 -0.332336 1 As px 13 0.190443 1 As py + 11 0.174624 1 As pz 16 0.170879 1 As py + + Vector 21 Occ=0.000000D+00 E= 3.372940D-01 + MO Center= 1.5D-15, -1.1D-15, 2.4D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.040772 1 As px 12 0.980727 1 As px - 17 -0.649696 1 As pz 14 -0.612213 1 As pz - 9 -0.275451 1 As px 16 -0.275666 1 As py - 13 -0.259762 1 As py 11 0.171949 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.330372D-01 - MO Center= 2.6D-14, 1.8D-13, -3.5D-14, r^2= 5.2D+00 + 14 1.025441 1 As pz 17 0.920098 1 As pz + 12 0.622289 1 As px 15 0.558362 1 As px + 13 -0.498587 1 As py 16 -0.447368 1 As py + 11 -0.299601 1 As pz 9 -0.181813 1 As px + + Vector 22 Occ=0.000000D+00 E= 3.372940D-01 + MO Center= 1.9D-17, 2.3D-15, 1.0D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.222118 1 As py 13 1.151610 1 As py - 10 -0.323446 1 As py 17 -0.239606 1 As pz - 14 -0.225782 1 As pz 15 0.174126 1 As px - 12 0.164080 1 As px - - Vector 23 Occ=0.000000D+00 E= 4.601858D-01 - MO Center= 4.6D-16, -2.3D-16, 2.0D-16, r^2= 1.8D+00 + 13 1.184273 1 As py 16 1.062614 1 As py + 14 0.527831 1 As pz 17 0.473608 1 As pz + 10 -0.346007 1 As py 11 -0.154216 1 As pz + + Vector 23 Occ=0.000000D+00 E= 6.052128D-01 + MO Center= -1.4D-17, -3.3D-16, -2.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.257402 1 As dxz 25 -0.883168 1 As dxy - 24 0.497111 1 As dxx 20 -0.299909 1 As dxz - 27 -0.252247 1 As dyy 29 -0.244865 1 As dzz - 19 0.210649 1 As dxy 28 -0.163921 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 4.601858D-01 - MO Center= 3.1D-16, 1.3D-16, 1.1D-16, r^2= 1.8D+00 + 27 0.965853 1 As dyy 29 -0.598620 1 As dzz + 26 0.422952 1 As dxz 24 -0.367233 1 As dxx + 28 0.266685 1 As dyz 21 -0.218708 1 As dyy + 25 0.171061 1 As dxy + + Vector 24 Occ=0.000000D+00 E= 6.052128D-01 + MO Center= 1.8D-16, -4.8D-16, 8.5D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.228211 1 As dxy 28 0.885522 1 As dyz - 26 0.870456 1 As dxz 19 -0.292947 1 As dxy - 22 -0.211210 1 As dyz 20 -0.207617 1 As dxz - 29 -0.161757 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 4.601858D-01 - MO Center= 3.0D-16, 1.7D-16, 9.1D-17, r^2= 1.8D+00 + 26 1.437037 1 As dxz 25 -0.908021 1 As dxy + 28 -0.426362 1 As dyz 20 -0.325402 1 As dxz + 19 0.205612 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 6.052128D-01 + MO Center= 4.1D-16, -1.9D-16, 4.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.812917 1 As dzz 28 0.677127 1 As dyz - 24 -0.633188 1 As dxx 25 -0.500430 1 As dxy - 26 0.481946 1 As dxz 23 -0.193893 1 As dzz - 27 -0.179728 1 As dyy 22 -0.161505 1 As dyz - 18 0.151025 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 4.601858D-01 - MO Center= -2.8D-16, 4.6D-16, 3.8D-18, r^2= 1.8D+00 + 25 1.091309 1 As dxy 26 0.766868 1 As dxz + 29 0.620016 1 As dzz 24 -0.532423 1 As dxx + 19 -0.247116 1 As dxy 20 -0.173649 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 6.052128D-01 + MO Center= -1.3D-16, -5.2D-17, 2.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.855534 1 As dyy 28 -0.627494 1 As dyz - 24 -0.620940 1 As dxx 26 0.622486 1 As dxz - 29 -0.234594 1 As dzz 21 -0.204058 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 4.601858D-01 - MO Center= 1.5D-16, -7.5D-17, -2.9D-16, r^2= 1.8D+00 + 25 0.941330 1 As dxy 24 0.780988 1 As dxx + 29 -0.519735 1 As dzz 26 0.512039 1 As dxz + 28 0.294109 1 As dyz 27 -0.261254 1 As dyy + 19 -0.213155 1 As dxy 18 -0.176847 1 As dxx + + Vector 27 Occ=0.000000D+00 E= 6.052128D-01 + MO Center= 5.9D-17, 3.1D-16, -5.1D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.210810 1 As dyz 25 -0.766416 1 As dxy - 29 -0.491038 1 As dzz 27 0.458653 1 As dyy - 26 -0.413299 1 As dxz 22 -0.288796 1 As dyz - 19 0.182802 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.221671D+00 - MO Center= -1.0D-16, 4.2D-17, -2.8D-16, r^2= 2.5D+00 + 28 1.670559 1 As dyz 25 -0.447890 1 As dxy + 22 -0.378281 1 As dyz 26 0.192857 1 As dxz + 29 0.175702 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.416934D+00 + MO Center= 1.9D-17, 1.3D-16, 4.1D-17, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.417487 1 As s 24 -1.818137 1 As dxx - 27 -1.818137 1 As dyy 29 -1.818137 1 As dzz - 4 0.774685 1 As s 3 -0.614647 1 As s - 2 0.179819 1 As s - + 5 3.280530 1 As s 24 -1.794451 1 As dxx + 27 -1.794451 1 As dyy 29 -1.794451 1 As dzz + 4 0.887397 1 As s 3 -0.569703 1 As s + 2 0.191066 1 As s 18 -0.168615 1 As dxx + 21 -0.168615 1 As dyy 23 -0.168615 1 As dzz + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 8 9 10 - overlap 1.000 1.000 0.749 0.870 0.624 1.000 0.942 0.931 0.985 0.808 + beta 1 2 3 5 4 6 8 7 9 14 + overlap 1.000 1.000 0.806 0.803 0.888 1.000 0.752 0.931 0.685 0.874 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 21 - overlap 0.954 0.766 0.970 0.973 1.000 0.892 0.832 0.782 1.000 0.867 + beta 13 11 10 12 15 17 18 16 19 20 + overlap 0.898 0.817 0.939 0.759 1.000 0.838 0.783 0.869 1.000 0.885 alpha 21 22 23 24 25 26 27 28 29 - beta 22 20 24 23 25 26 27 28 29 - overlap 0.986 0.868 0.882 0.798 0.751 0.754 0.621 1.000 1.000 + beta 21 22 26 24 27 27 23 28 29 + overlap 0.800 0.814 0.821 0.906 0.643 0.671 0.889 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 8.1s wall: 8.1s + = 3.7507 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.86E-4 2.88E-4 2.90E-4 4.84E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.55E-2 6.80E-2 6.76E-2 6.76E-2 6.76E-2 6.76E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.52 0.52 0.52 0.52 0.52 0.52 8.73E-2 0.0 0.0 0.0 +dft:xcrho 60 63 66 0.11 0.11 0.12 0.11 0.11 0.12 1.77E-3 0.0 0.0 0.0 +dft:tabcd 60 63 66 0.15 0.16 0.16 0.16 0.16 0.16 2.48E-3 0.0 0.0 0.0 +dft:ebf 60 63 66 4.20E-2 4.60E-2 5.00E-2 4.52E-2 4.59E-2 4.67E-2 7.07E-4 0.0 0.0 0.0 +dft:excf 60 63 66 1.90E-2 2.10E-2 2.40E-2 2.07E-2 2.18E-2 2.29E-2 3.47E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 1.75E-3 1.76E-3 1.76E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.46E-5 4.66E-5 5.08E-5 8.46E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.45E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.75E-3 5.00E-3 4.78E-3 4.78E-3 4.79E-3 7.98E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.52 0.52 0.52 0.52 0.52 0.52 8.74E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 6.00E-3 6.50E-3 7.00E-3 3.68E-3 3.77E-3 3.81E-3 4.19E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 1.02E-2 1.30E-2 1.30E-2 1.30E-2 1.30E-2 1.30E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.60 0.61 0.61 0.62 0.62 0.62 0.62 0.0 0.0 0.0 +dft:total 1 1 1 0.61 0.62 0.62 0.63 0.63 0.63 0.63 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.41D-04s + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + perdew91 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 1.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -38089,12 +31446,13 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -38106,7 +31464,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -38121,7 +31479,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -38130,18 +31488,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 B1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -38150,436 +31502,552 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 31.8 + Time prior to 1st pass: 31.8 - Time after variat. SCF: 517.7 - Time prior to 1st pass: 517.7 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.6497424953 -2.24D+03 1.78D-02 5.56D-02 519.0 - 5.11D-03 3.76D-02 - d= 0,ls=0.0,diis 2 -2235.6692228018 -1.95D-02 3.79D-03 2.19D-03 520.3 - 3.11D-03 1.54D-03 - d= 0,ls=0.0,diis 3 -2235.6704438940 -1.22D-03 9.67D-04 3.12D-04 521.6 - 4.69D-04 2.71D-04 - d= 0,ls=0.0,diis 4 -2235.6705780125 -1.34D-04 6.61D-05 3.70D-07 522.8 - 1.07D-04 5.44D-07 - d= 0,ls=0.0,diis 5 -2235.6705786988 -6.86D-07 5.59D-06 6.62D-09 524.1 - 2.38D-05 2.96D-08 - d= 0,ls=0.0,diis 6 -2235.6705787199 -2.11D-08 3.61D-07 1.75D-11 525.3 - 2.08D-07 4.99D-12 + d= 0,ls=0.0,diis 1 -2235.3582966940 -2.24D+03 1.27D-02 2.26D-02 31.9 + 3.37D-03 5.62D-03 + d= 0,ls=0.0,diis 2 -2235.3779093984 -1.96D-02 2.82D-03 2.24D-03 32.0 + 1.18D-03 6.64D-04 + d= 0,ls=0.0,diis 3 -2235.3791408878 -1.23D-03 1.35D-03 1.48D-04 32.1 + 7.91D-04 6.28D-05 + d= 0,ls=0.0,diis 4 -2235.3793140747 -1.73D-04 1.79D-04 1.72D-06 32.2 + 3.08D-04 6.52D-06 + d= 0,ls=0.0,diis 5 -2235.3793207576 -6.68D-06 2.75D-05 7.38D-08 32.2 + 5.60D-05 1.73D-07 + d= 0,ls=0.0,diis 6 -2235.3793209282 -1.71D-07 2.26D-06 1.03D-09 32.4 + 5.43D-07 4.67D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2235.670578719921 - One electron energy = -3111.715228697189 - Coulomb energy = 959.238296315794 - Exchange-Corr. energy = -83.193646338526 + Total DFT energy = -2235.379320928192 + One electron energy = -3112.617128641364 + Coulomb energy = 960.206991277380 + Exchange-Corr. energy = -82.969183564208 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 33.000000009898 - - Total iterative time = 7.6s + Numeric. integr. density = 33.000000009029 + Total iterative time = 0.6s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.843294D+01 - MO Center= 4.3D-18, 3.5D-18, 1.5D-17, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.031488D+01 + MO Center= -1.7D-15, 1.8D-14, 6.5D-15, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.679959 1 As px 7 0.644724 1 As py - 8 -0.328907 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.160539D+00 - MO Center= -1.5D-16, 5.1D-17, 1.0D-16, r^2= 1.2D-01 + 8 0.731972 1 As pz 7 0.663314 1 As py + + Vector 6 Occ=1.000000D+00 E=-8.148624D+00 + MO Center= 2.3D-16, 5.3D-12, -5.4D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.139814 1 As s 2 -0.487362 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.200305D+00 - MO Center= 4.3D-18, 6.4D-17, -7.4D-17, r^2= 1.3D-01 + 3 1.165683 1 As s 2 -0.485360 1 As s + + Vector 7 Occ=1.000000D+00 E=-6.000956D+00 + MO Center= -4.5D-15, -2.8D-12, 2.8D-12, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.938747 1 As px 10 -0.532730 1 As py - 6 0.375053 1 As px 7 -0.212839 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.200305D+00 - MO Center= -4.4D-18, -6.8D-17, -2.8D-16, r^2= 1.3D-01 + 11 -0.773708 1 As pz 10 0.761307 1 As py + 8 -0.309648 1 As pz 7 0.304685 1 As py + + Vector 8 Occ=1.000000D+00 E=-6.000956D+00 + MO Center= 3.0D-15, 1.8D-12, -1.8D-12, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.079336 1 As pz 8 0.431222 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.200305D+00 - MO Center= -1.3D-16, -1.9D-16, 3.1D-17, r^2= 1.3D-01 + 9 1.084942 1 As px 6 0.434208 1 As px + + Vector 9 Occ=1.000000D+00 E=-6.000956D+00 + MO Center= 1.0D-15, 1.8D-12, -1.8D-12, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.943336 1 As py 9 0.534359 1 As px - 7 0.376886 1 As py 6 0.213490 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.736719D+00 - MO Center= 5.1D-17, 2.1D-18, 9.7D-17, r^2= 1.6D-01 + 10 0.773359 1 As py 11 0.760932 1 As pz + 7 0.309509 1 As py 8 0.304535 1 As pz + + Vector 10 Occ=1.000000D+00 E=-2.199825D+00 + MO Center= -3.3D-15, -1.2D-14, -1.1D-14, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.712009 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.736719D+00 - MO Center= -5.0D-17, -9.0D-17, 8.2D-18, r^2= 1.6D-01 + 19 1.066346 1 As dxy 20 1.036659 1 As dxz + 22 -0.448334 1 As dyz 18 0.426543 1 As dxx + 21 -0.217413 1 As dyy 23 -0.209130 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-2.199825D+00 + MO Center= 2.7D-15, -9.2D-15, -8.0D-15, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.670085 1 As dxy 22 -0.392055 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.736719D+00 - MO Center= 3.5D-17, 4.2D-17, 1.8D-16, r^2= 1.6D-01 + 22 -0.769803 1 As dyz 18 0.734612 1 As dxx + 19 -0.618950 1 As dxy 20 -0.603150 1 As dxz + 21 -0.374245 1 As dyy 23 -0.360367 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-2.199825D+00 + MO Center= -1.5D-16, -1.2D-12, 1.2D-12, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.665535 1 As dyz 19 0.392881 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.736719D+00 - MO Center= 5.1D-17, 8.2D-17, 1.0D-16, r^2= 1.6D-01 + 21 0.861217 1 As dyy 23 -0.858396 1 As dzz + + Vector 13 Occ=1.000000D+00 E=-2.199825D+00 + MO Center= -4.4D-16, -1.2D-12, 1.2D-12, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.990600 1 As dyy 18 -0.518186 1 As dxx - 23 -0.472414 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.736719D+00 - MO Center= 8.5D-19, 5.4D-18, 5.9D-17, r^2= 1.6D-01 + 20 -1.232959 1 As dxz 19 1.199352 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.199825D+00 + MO Center= 1.2D-15, -1.6D-12, 1.6D-12, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.870825 1 As dzz 18 0.843582 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-6.175579D-01 - MO Center= 8.8D-16, 3.9D-16, -5.2D-16, r^2= 1.3D+00 + 22 1.470884 1 As dyz 18 0.514404 1 As dxx + 23 -0.275263 1 As dzz 21 -0.239140 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-8.484284D-01 + MO Center= -3.7D-16, 1.5D-10, -1.5D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.645241 1 As s 5 0.422240 1 As s - 3 -0.410130 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.573323D-01 - MO Center= -5.4D-16, -1.1D-16, 1.5D-16, r^2= 2.0D+00 + 4 0.603759 1 As s 5 0.421630 1 As s + 3 -0.397073 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.958950D-01 + MO Center= -7.5D-18, -9.0D-11, 9.3D-11, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.833741 1 As px 9 -0.327331 1 As px - 15 -0.290866 1 As px - - Vector 17 Occ=1.000000D+00 E=-2.573323D-01 - MO Center= 1.3D-16, -1.8D-16, 7.1D-16, r^2= 2.0D+00 + 14 -0.605371 1 As pz 13 0.592456 1 As py + 11 0.235074 1 As pz 10 -0.230059 1 As py + 17 0.198976 1 As pz 16 -0.194731 1 As py + + Vector 17 Occ=1.000000D+00 E=-3.958950D-01 + MO Center= -4.1D-16, 5.8D-11, -5.8D-11, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.829495 1 As pz 11 -0.325664 1 As pz - 17 -0.289385 1 As pz - - Vector 18 Occ=1.000000D+00 E=-2.573323D-01 - MO Center= 1.1D-16, 5.1D-17, -9.0D-17, r^2= 2.0D+00 + 12 0.847041 1 As px 9 -0.328918 1 As px + 15 -0.278409 1 As px + + Vector 18 Occ=1.000000D+00 E=-3.958950D-01 + MO Center= 3.0D-15, 5.6D-11, -5.9D-11, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.830621 1 As py 10 -0.326106 1 As py - 16 -0.289778 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.920206D-01 - MO Center= 1.4D-14, -1.6D-13, -9.7D-14, r^2= 4.1D+00 + 13 0.605371 1 As py 14 0.592456 1 As pz + 10 -0.235074 1 As py 11 -0.230059 1 As pz + 16 -0.198976 1 As py 17 -0.194731 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.825415D-01 + MO Center= 1.0D-13, -8.0D-09, 8.3D-09, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.109162 1 As s 4 -1.742941 1 As s - 24 -0.585003 1 As dxx 27 -0.585003 1 As dyy - 29 -0.585003 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.962033D-01 - MO Center= -4.1D-14, 3.5D-15, 6.7D-15, r^2= 5.6D+00 + 5 3.206230 1 As s 4 -1.726265 1 As s + 24 -0.641436 1 As dxx 27 -0.641436 1 As dyy + 29 -0.641436 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.827683D-01 + MO Center= -1.8D-15, -5.4D-11, -3.7D-11, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.265282 1 As px 12 1.102123 1 As px - 9 -0.301931 1 As px 17 -0.201913 1 As pz - 14 -0.175876 1 As pz - - Vector 21 Occ=0.000000D+00 E= 1.962033D-01 - MO Center= 6.1D-15, -1.3D-14, 4.7D-14, r^2= 5.6D+00 + 16 0.918586 1 As py 17 0.903895 1 As pz + 13 0.792208 1 As py 14 0.779538 1 As pz + 10 -0.214853 1 As py 11 -0.211417 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.827683D-01 + MO Center= -1.3D-13, -7.8D-12, 7.9D-12, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.227026 1 As pz 14 1.068800 1 As pz - 16 -0.346597 1 As py 13 -0.301903 1 As py - 11 -0.292802 1 As pz 15 0.166241 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.962033D-01 - MO Center= 2.1D-14, 1.6D-13, 4.3D-14, r^2= 5.6D+00 + 15 1.288731 1 As px 12 1.111428 1 As px + 9 -0.301428 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.827683D-01 + MO Center= 3.4D-14, 8.1D-09, -8.2D-09, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.233523 1 As py 13 1.074459 1 As py - 17 0.327103 1 As pz 10 -0.294352 1 As py - 14 0.284923 1 As pz 15 0.157428 1 As px - - Vector 23 Occ=0.000000D+00 E= 3.831083D-01 - MO Center= 6.4D-17, 4.8D-16, 1.3D-16, r^2= 1.8D+00 + 17 -0.918586 1 As pz 16 0.903895 1 As py + 14 -0.792208 1 As pz 13 0.779538 1 As py + 11 0.214853 1 As pz 10 -0.211417 1 As py + + Vector 23 Occ=0.000000D+00 E= 5.015967D-01 + MO Center= 1.8D-15, -7.0D-11, 7.2D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.369000 1 As dyz 25 1.101738 1 As dxy - 22 -0.333482 1 As dyz 19 -0.268378 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 3.831083D-01 - MO Center= 2.8D-18, 3.9D-17, -1.7D-18, r^2= 1.8D+00 + 28 1.513635 1 As dyz 24 0.528480 1 As dxx + 22 -0.357055 1 As dyz 29 -0.279256 1 As dzz + 27 -0.249224 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 5.015967D-01 + MO Center= 3.8D-15, -5.0D-11, 5.1D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.381296 1 As dxy 28 -1.100043 1 As dyz - 19 -0.336477 1 As dxy 22 0.267965 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 3.831083D-01 - MO Center= 3.7D-16, 1.7D-17, -1.4D-16, r^2= 1.8D+00 + 26 -1.262602 1 As dxz 25 1.239220 1 As dxy + 20 0.297838 1 As dxz 19 -0.292322 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 5.015967D-01 + MO Center= 1.9D-14, -5.0D-11, 5.1D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.756154 1 As dxz 20 -0.427791 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 3.831083D-01 - MO Center= 3.3D-17, -5.2D-17, 2.0D-16, r^2= 1.8D+00 + 27 0.884506 1 As dyy 29 -0.884283 1 As dzz + 21 -0.208648 1 As dyy 23 0.208595 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 5.015967D-01 + MO Center= -8.5D-15, -3.1D-13, -2.9D-13, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.016815 1 As dzz 27 -0.523703 1 As dyy - 24 -0.493112 1 As dxx 23 -0.247691 1 As dzz - 26 0.155267 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 3.831083D-01 - MO Center= 2.1D-16, -3.7D-16, 2.9D-17, r^2= 1.8D+00 + 25 1.141512 1 As dxy 26 1.120317 1 As dxz + 28 -0.391196 1 As dyz 24 0.373551 1 As dxx + 19 -0.269274 1 As dxy 20 -0.264274 1 As dxz + 27 -0.190324 1 As dyy 29 -0.183227 1 As dzz + + Vector 27 Occ=0.000000D+00 E= 5.015967D-01 + MO Center= -1.8D-14, -3.5D-13, -3.0D-13, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.885628 1 As dxx 27 -0.872715 1 As dyy - 18 -0.215735 1 As dxx 21 0.212589 1 As dyy - 28 0.176196 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.189347D+00 - MO Center= 1.6D-16, 7.2D-16, -3.3D-16, r^2= 2.6D+00 + 28 -0.827360 1 As dyz 24 0.790226 1 As dxx + 25 -0.539568 1 As dxy 26 -0.529690 1 As dxz + 27 -0.403228 1 As dyy 29 -0.386998 1 As dzz + 22 0.195168 1 As dyz 18 -0.186408 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.395555D+00 + MO Center= -1.2D-17, 2.5D-11, -2.5D-11, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.437628 1 As s 24 -1.820511 1 As dxx - 27 -1.820511 1 As dyy 29 -1.820511 1 As dzz - 4 0.776109 1 As s 3 -0.621654 1 As s - 2 0.180775 1 As s - - + 5 3.356486 1 As s 24 -1.807575 1 As dxx + 27 -1.807575 1 As dyy 29 -1.807575 1 As dzz + 4 0.852513 1 As s 3 -0.585008 1 As s + 2 0.188536 1 As s 18 -0.164908 1 As dxx + 21 -0.164908 1 As dyy 23 -0.164908 1 As dzz + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.842716D+01 - MO Center= -1.7D-17, -1.5D-17, 1.1D-17, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.030490D+01 + MO Center= -1.4D-15, -1.3D-13, 1.5D-13, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.829298 1 As pz 6 0.489202 1 As px - 7 -0.243154 1 As py - - Vector 6 Occ=1.000000D+00 E=-7.152499D+00 - MO Center= -6.1D-17, 4.0D-17, -5.0D-17, r^2= 1.2D-01 + 8 -0.728683 1 As pz 7 0.674108 1 As py + + Vector 6 Occ=1.000000D+00 E=-8.132260D+00 + MO Center= 5.8D-17, 3.1D-12, -3.1D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.139256 1 As s 2 -0.487445 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.190009D+00 - MO Center= 3.1D-17, -2.4D-16, 4.6D-17, r^2= 1.3D-01 + 3 1.163716 1 As s 2 -0.485589 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.978396D+00 + MO Center= -2.9D-16, 1.4D-12, -1.4D-12, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.015606 1 As py 7 0.405764 1 As py - 9 -0.374600 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.190009D+00 - MO Center= -7.8D-17, 7.8D-17, -2.1D-17, r^2= 1.3D-01 + 10 0.775622 1 As py 11 0.759196 1 As pz + 7 0.310471 1 As py 8 0.303896 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.978396D+00 + MO Center= -3.7D-15, 1.4D-12, -1.4D-12, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.958427 1 As px 11 -0.385795 1 As pz - 6 0.382919 1 As px 10 0.329285 1 As py - 8 -0.154136 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.190009D+00 - MO Center= 7.3D-18, 5.6D-17, 1.2D-17, r^2= 1.3D-01 + 9 1.085341 1 As px 6 0.434448 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.978396D+00 + MO Center= 4.0D-15, -1.0D-12, 1.1D-12, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.011407 1 As pz 8 0.404086 1 As pz - 9 0.341967 1 As px 10 0.189640 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.726162D+00 - MO Center= -9.1D-17, -8.9D-18, 8.4D-17, r^2= 1.6D-01 + 11 -0.775662 1 As pz 10 0.759256 1 As py + 8 -0.310487 1 As pz 7 0.303920 1 As py + + Vector 10 Occ=1.000000D+00 E=-2.187047D+00 + MO Center= 3.4D-16, -1.7D-14, -1.6D-14, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.704544 1 As dxz 19 -0.211520 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.726162D+00 - MO Center= 9.3D-17, -3.1D-17, 5.6D-18, r^2= 1.6D-01 + 19 1.223583 1 As dxy 20 1.193100 1 As dxz + + Vector 11 Occ=1.000000D+00 E=-2.187047D+00 + MO Center= -6.0D-16, -2.0D-14, -1.7D-14, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.692211 1 As dxy 20 0.219341 1 As dxz - 22 0.208924 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.726162D+00 - MO Center= 2.1D-17, -4.4D-18, -1.7D-16, r^2= 1.6D-01 + 22 -0.887011 1 As dyz 18 0.843261 1 As dxx + 21 -0.433730 1 As dyy 23 -0.409531 1 As dzz + 19 -0.163253 1 As dxy 20 -0.159492 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.187047D+00 + MO Center= -9.4D-17, -1.7D-12, 1.7D-12, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.700927 1 As dyz 19 -0.214346 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.726162D+00 - MO Center= 2.0D-17, -1.3D-16, 1.2D-16, r^2= 1.6D-01 + 21 0.861574 1 As dyy 23 -0.861965 1 As dzz + + Vector 13 Occ=1.000000D+00 E=-2.187047D+00 + MO Center= 3.6D-16, -1.7D-12, 1.7D-12, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.957880 1 As dyy 23 -0.701746 1 As dzz - 18 -0.256133 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.726162D+00 - MO Center= 1.4D-16, 7.9D-18, -7.5D-18, r^2= 1.6D-01 + 20 -1.234417 1 As dxz 19 1.203705 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.187047D+00 + MO Center= -9.9D-18, -2.2D-12, 2.3D-12, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.957909 1 As dxx 23 -0.698531 1 As dzz - 21 -0.259378 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-5.031392D-01 - MO Center= 1.3D-16, -5.4D-16, 1.3D-16, r^2= 1.3D+00 + 22 1.473011 1 As dyz 18 0.516868 1 As dxx + 23 -0.277872 1 As dzz 21 -0.238996 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-6.051554D-01 + MO Center= 2.2D-17, -2.4D-10, 2.5D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.633697 1 As s 5 0.486971 1 As s - 3 -0.430764 1 As s - - Vector 16 Occ=0.000000D+00 E=-9.633402D-02 - MO Center= 7.3D-17, -1.0D-17, 2.9D-17, r^2= 2.4D+00 + 4 0.604102 1 As s 5 0.466969 1 As s + 3 -0.410962 1 As s + + Vector 16 Occ=0.000000D+00 E= 6.064530D-03 + MO Center= 5.8D-17, -2.3D-12, 1.9D-12, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.680020 1 As px 15 -0.407152 1 As px - 9 -0.280087 1 As px 13 -0.154940 1 As py - - Vector 17 Occ=0.000000D+00 E=-9.633402D-02 - MO Center= -1.0D-16, -8.4D-17, 2.2D-16, r^2= 2.4D+00 + 16 -0.420492 1 As py 17 -0.416570 1 As pz + 13 0.385133 1 As py 14 0.381540 1 As pz + 10 -0.172481 1 As py 11 -0.170873 1 As pz + + Vector 17 Occ=0.000000D+00 E= 6.064530D-03 + MO Center= -7.5D-17, -2.2D-12, 2.2D-12, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.514809 1 As py 14 0.444354 1 As pz - 16 -0.308234 1 As py 17 -0.266051 1 As pz - 10 -0.212039 1 As py 12 0.211148 1 As px - 11 -0.183020 1 As pz - - Vector 18 Occ=0.000000D+00 E=-9.633402D-02 - MO Center= 1.5D-16, -1.7D-16, -5.2D-16, r^2= 2.4D+00 + 15 -0.591898 1 As px 12 0.542126 1 As px + 9 -0.242791 1 As px + + Vector 18 Occ=0.000000D+00 E= 6.064531D-03 + MO Center= 1.4D-16, 1.1D-10, -1.1D-10, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.537572 1 As pz 13 -0.466934 1 As py - 17 -0.321863 1 As pz 16 0.279570 1 As py - 11 -0.221415 1 As pz 10 0.192321 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.324715D-01 - MO Center= 2.9D-14, -4.0D-14, 5.3D-15, r^2= 4.1D+00 + 17 0.420492 1 As pz 16 -0.416570 1 As py + 14 -0.385133 1 As pz 13 0.381540 1 As py + 11 0.172481 1 As pz 10 -0.170873 1 As py + + Vector 19 Occ=0.000000D+00 E= 3.212311D-01 + MO Center= 8.7D-16, -4.9D-09, 4.9D-09, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.135607 1 As s 4 -1.739555 1 As s - 24 -0.601597 1 As dxx 27 -0.601597 1 As dyy - 29 -0.601597 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.429890D-01 - MO Center= -3.6D-14, 8.5D-15, -3.3D-15, r^2= 5.1D+00 + 5 3.264831 1 As s 4 -1.712674 1 As s + 24 -0.674079 1 As dxx 27 -0.674079 1 As dyy + 29 -0.674079 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.521201D-01 + MO Center= -1.0D-16, 1.1D-11, 1.4D-11, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.208651 1 As px 12 1.164816 1 As px - 9 -0.329122 1 As px 16 -0.287592 1 As py - 13 -0.277161 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.429890D-01 - MO Center= 7.0D-15, 3.0D-14, 1.5D-15, r^2= 5.1D+00 + 13 0.914603 1 As py 14 0.906838 1 As pz + 16 0.836610 1 As py 17 0.829507 1 As pz + 10 -0.265877 1 As py 11 -0.263619 1 As pz + + Vector 21 Occ=0.000000D+00 E= 3.521201D-01 + MO Center= -8.2D-15, -1.6D-12, 1.6D-12, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.213641 1 As py 13 1.169625 1 As py - 10 -0.330481 1 As py 15 0.283257 1 As px - 12 0.272984 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.429890D-01 - MO Center= 3.6D-16, 5.8D-17, -3.4D-15, r^2= 5.1D+00 + 12 1.287965 1 As px 15 1.178134 1 As px + 9 -0.374413 1 As px + + Vector 22 Occ=0.000000D+00 E= 3.521201D-01 + MO Center= 7.4D-15, 5.0D-09, -5.0D-09, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.241019 1 As pz 14 1.196010 1 As pz - 11 -0.337936 1 As pz - - Vector 23 Occ=0.000000D+00 E= 4.710124D-01 - MO Center= -4.7D-16, 3.2D-16, -1.2D-16, r^2= 1.8D+00 + 14 -0.914603 1 As pz 13 0.906838 1 As py + 17 -0.836610 1 As pz 16 0.829507 1 As py + 11 0.265877 1 As pz 10 -0.263619 1 As py + + Vector 23 Occ=0.000000D+00 E= 6.142163D-01 + MO Center= -2.3D-16, 2.5D-14, 1.8D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.725178 1 As dxy 19 -0.409220 1 As dxy - 28 0.328785 1 As dyz 26 -0.208793 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 4.710124D-01 - MO Center= 1.1D-16, 4.1D-16, -3.2D-16, r^2= 1.8D+00 + 28 -0.916414 1 As dyz 24 0.873925 1 As dxx + 27 -0.445942 1 As dyy 29 -0.427983 1 As dzz + 22 0.207195 1 As dyz 18 -0.197589 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 6.142163D-01 + MO Center= -4.1D-16, 2.5D-14, 2.5D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.726642 1 As dyz 22 -0.409568 1 As dyz - 25 -0.302426 1 As dxy 26 0.231344 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 4.710124D-01 - MO Center= -2.0D-16, 1.8D-16, 3.8D-17, r^2= 1.8D+00 + 25 1.264550 1 As dxy 26 1.237856 1 As dxz + 19 -0.285907 1 As dxy 20 -0.279871 1 As dxz + + Vector 25 Occ=0.000000D+00 E= 6.142163D-01 + MO Center= 4.8D-16, 4.0D-12, -4.0D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.019324 1 As dzz 24 -0.530606 1 As dxx - 27 -0.488718 1 As dyy 23 -0.241788 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 4.710124D-01 - MO Center= -2.0D-16, -9.2D-17, 1.5D-17, r^2= 1.8D+00 + 27 0.884691 1 As dyy 29 -0.884551 1 As dzz + 21 -0.200023 1 As dyy 23 0.199991 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 6.142163D-01 + MO Center= 1.5D-14, 4.0D-12, -4.1D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 -0.896213 1 As dyy 24 0.872225 1 As dxx - 21 0.212586 1 As dyy 18 -0.206896 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 4.710124D-01 - MO Center= -4.1D-16, 6.6D-17, 2.4D-16, r^2= 1.8D+00 + 26 -1.264558 1 As dxz 25 1.237863 1 As dxy + 20 0.285909 1 As dxz 19 -0.279873 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 6.142163D-01 + MO Center= -1.4D-14, 6.4D-12, -6.5D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.739752 1 As dxz 20 -0.412677 1 As dxz - 25 0.248014 1 As dxy 28 -0.187254 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.237864D+00 - MO Center= -1.1D-16, 1.9D-16, 2.3D-16, r^2= 2.5D+00 + 28 1.513399 1 As dyz 24 0.529199 1 As dxx + 22 -0.342170 1 As dyz 29 -0.279655 1 As dzz + 27 -0.249544 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.427157D+00 + MO Center= 3.0D-17, 6.6D-11, -6.6D-11, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.406953 1 As s 24 -1.816476 1 As dxx - 27 -1.816476 1 As dyy 29 -1.816476 1 As dzz - 4 0.785721 1 As s 3 -0.610331 1 As s - 2 0.180975 1 As s - + 5 3.294341 1 As s 24 -1.796917 1 As dxx + 27 -1.796917 1 As dyy 29 -1.796917 1 As dzz + 4 0.879161 1 As s 3 -0.573233 1 As s + 2 0.190266 1 As s 18 -0.167279 1 As dxx + 21 -0.167279 1 As dyy 23 -0.167279 1 As dzz + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 9 8 10 - overlap 1.000 1.000 0.934 0.894 0.936 1.000 0.765 0.908 0.697 0.987 + beta 1 2 5 3 4 6 9 8 7 10 + overlap 1.000 1.000 0.996 0.986 0.983 1.000 1.000 0.999 0.999 0.923 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 0.934 0.927 0.958 0.954 1.000 0.954 0.710 0.727 1.000 0.953 + beta 11 12 13 14 15 18 17 16 19 20 + overlap 0.923 1.000 1.000 1.000 1.000 0.968 0.968 0.968 1.000 0.968 alpha 21 22 23 24 25 26 27 28 29 - beta 22 21 23 24 27 25 26 28 29 - overlap 0.938 0.967 0.760 0.741 0.979 0.997 0.994 1.000 1.000 + beta 21 22 27 26 25 24 23 28 29 + overlap 0.968 0.968 1.000 1.000 1.000 0.906 0.906 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7504 (Exact = 3.7500) - - - Task times cpu: 8.2s wall: 8.2s + = 3.7506 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.85E-4 2.87E-4 2.89E-4 4.82E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.80E-2 6.32E-2 6.80E-2 6.93E-2 6.93E-2 6.93E-2 6.93E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.53 0.56 0.57 0.59 0.59 0.59 9.80E-2 0.0 0.0 0.0 +dft:xcrho 42 63 96 0.10 0.11 0.12 0.11 0.11 0.11 1.19E-3 0.0 0.0 0.0 +dft:tabcd 42 63 96 0.15 0.15 0.15 0.15 0.17 0.20 2.11E-3 0.0 0.0 0.0 +dft:ebf 42 63 96 4.30E-2 4.57E-2 4.90E-2 4.49E-2 4.66E-2 4.93E-2 5.13E-4 0.0 0.0 0.0 +dft:excf 42 63 96 4.00E-2 4.27E-2 4.40E-2 4.02E-2 4.34E-2 4.74E-2 4.94E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 1.82E-3 1.82E-3 1.82E-3 1.40E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.82E-5 4.94E-5 5.29E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.50E-3 2.00E-3 3.02E-3 3.02E-3 3.02E-3 2.52E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.25E-3 6.00E-3 6.36E-3 6.37E-3 6.37E-3 1.06E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 0.53 0.56 0.57 0.59 0.59 0.59 9.81E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.75E-3 2.00E-3 3.68E-3 3.77E-3 3.82E-3 4.20E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 4.36E-3 4.40E-3 4.41E-3 4.41E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.62 0.64 0.65 0.68 0.68 0.68 0.68 0.0 0.0 0.0 +dft:total 1 1 1 0.64 0.65 0.66 0.69 0.69 0.69 0.69 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.01D-04s + Task times cpu: 0.7s wall: 0.7s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 T T F F F 1.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -38597,12 +32065,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + OP_Becke88 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -38614,7 +32082,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -38629,7 +32097,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -38638,19 +32106,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.53000000 Hartree-Fock Exchange - 0.27000000 Moller-Plesset 2nd Order Correlation - 1.00000000 B2PLYP (S Grimme, J.Chem.Phys. 124, 034108 (2006) doi:10.1063/1.2148954) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -38659,3021 +32120,390 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 32.5 + Time prior to 1st pass: 32.5 - Time after variat. SCF: 525.9 - Time prior to 1st pass: 525.9 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2234.8861101796 -2.23D+03 1.42D-02 3.40D-02 527.1 - 3.76D-03 1.81D-02 - d= 0,ls=0.0,diis 2 -2234.9026812090 -1.66D-02 1.57D-03 1.21D-03 528.3 - 2.35D-03 8.77D-04 - d= 0,ls=0.0,diis 3 -2234.9032360207 -5.55D-04 5.46D-04 7.13D-05 529.5 - 3.26D-04 7.39D-05 - d= 0,ls=0.0,diis 4 -2234.9032747880 -3.88D-05 1.10D-04 1.30D-06 530.6 - 2.00D-04 2.33D-06 - d= 0,ls=0.0,diis 5 -2234.9032771689 -2.38D-06 1.10D-05 6.98D-09 531.8 - 2.21D-05 3.28D-08 - d= 0,ls=0.0,diis 6 -2234.9032771951 -2.62D-08 7.90D-07 1.13D-10 533.0 - 3.65D-07 1.49D-11 + d= 0,ls=0.0,diis 1 -2235.1651202022 -2.24D+03 1.24D-02 2.11D-02 32.6 + 2.61D-03 3.94D-03 + d= 0,ls=0.0,diis 2 -2235.1832720244 -1.82D-02 2.51D-03 1.86D-03 32.7 + 1.46D-03 8.06D-04 + d= 0,ls=0.0,diis 3 -2235.1843945568 -1.12D-03 1.24D-03 1.23D-04 32.7 + 9.24D-04 8.02D-05 + d= 0,ls=0.0,diis 4 -2235.1845632358 -1.69D-04 1.89D-04 1.75D-06 32.8 + 3.25D-04 6.88D-06 + d= 0,ls=0.0,diis 5 -2235.1845703027 -7.07D-06 2.33D-05 6.47D-08 32.9 + 5.06D-05 1.34D-07 + d= 0,ls=0.0,diis 6 -2235.1845704359 -1.33D-07 2.30D-06 1.00D-09 33.0 + 8.07D-07 6.36D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2234.903277195142 - One electron energy = -3111.627396711539 - Coulomb energy = 959.153963338596 - Exchange-Corr. energy = -82.429843822199 + Total DFT energy = -2235.184570435878 + One electron energy = -3112.407612377086 + Coulomb energy = 959.987263930881 + Exchange-Corr. energy = -82.764221989672 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 33.000000010432 - - Total iterative time = 7.0s + Numeric. integr. density = 33.000000009334 + Total iterative time = 0.5s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.907786D+01 - MO Center= 1.6D-17, -1.5D-17, -1.6D-17, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.031272D+01 + MO Center= -8.3D-17, -1.0D-15, 1.5D-14, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.745864 1 As py 6 -0.623931 1 As px - 8 0.200602 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.491390D+00 - MO Center= -1.1D-16, -9.7D-17, 6.5D-17, r^2= 1.2D-01 + 7 0.989064 1 As py + + Vector 6 Occ=1.000000D+00 E=-8.134790D+00 + MO Center= -1.5D-16, -1.1D-16, 1.5D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.146685 1 As s 2 -0.486885 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.464826D+00 - MO Center= -9.2D-17, 1.8D-16, -4.9D-17, r^2= 1.3D-01 + 3 1.163386 1 As s 2 -0.485535 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.989287D+00 + MO Center= -4.3D-16, 1.4D-15, -8.2D-12, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.942207 1 As px 11 0.418358 1 As pz - 6 0.376794 1 As px 10 -0.336080 1 As py - 8 0.167304 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.464826D+00 - MO Center= 1.4D-16, -1.5D-17, 3.7D-17, r^2= 1.3D-01 + 11 1.085318 1 As pz 8 0.434377 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.989287D+00 + MO Center= 1.5D-15, -2.3D-16, 5.0D-12, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.810169 1 As pz 9 -0.532814 1 As px - 10 -0.485243 1 As py 8 0.323991 1 As pz - 6 -0.213075 1 As px 7 -0.194051 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.464826D+00 - MO Center= 2.8D-17, -1.6D-17, 9.3D-17, r^2= 1.3D-01 + 9 1.012024 1 As px 6 0.405043 1 As px + 10 -0.392074 1 As py 7 -0.156920 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.989287D+00 + MO Center= -4.4D-16, -3.8D-16, 5.0D-12, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.909569 1 As py 11 0.586796 1 As pz - 7 0.363742 1 As py 8 0.234663 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.881005D+00 - MO Center= -4.5D-17, -5.5D-17, 2.5D-17, r^2= 1.6D-01 + 10 1.012024 1 As py 7 0.405043 1 As py + 9 0.392074 1 As px 6 0.156920 1 As px + + Vector 10 Occ=1.000000D+00 E=-2.191249D+00 + MO Center= -1.2D-16, -6.9D-16, -5.0D-19, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.346590 1 As dxz 18 -0.547487 1 As dxx - 21 0.442705 1 As dyy 22 -0.264874 1 As dyz - 19 0.229765 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.881005D+00 - MO Center= 1.5D-17, 7.0D-17, -9.7D-18, r^2= 1.6D-01 + 18 0.858513 1 As dxx 21 -0.858205 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.191249D+00 + MO Center= 8.7D-16, 8.7D-16, -5.1D-19, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.518549 1 As dyz 20 0.649129 1 As dxz - 18 0.218551 1 As dxx 21 -0.209056 1 As dyy - 19 -0.197974 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.881005D+00 - MO Center= 3.4D-17, -1.2D-17, 2.9D-17, r^2= 1.6D-01 + 19 1.716718 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-2.191249D+00 + MO Center= 2.0D-16, 5.2D-17, -3.0D-12, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.742857 1 As dxz 21 -0.741387 1 As dyy - 22 -0.634521 1 As dyz 18 0.583215 1 As dxx - 19 0.406933 1 As dxy 23 0.158171 1 As dzz - - Vector 13 Occ=1.000000D+00 E=-1.881005D+00 - MO Center= 1.7D-16, -9.3D-17, 4.3D-17, r^2= 1.6D-01 + 20 1.461702 1 As dxz 22 -0.906650 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.191249D+00 + MO Center= -1.2D-15, -4.8D-16, -3.0D-12, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.635170 1 As dxy 22 0.362540 1 As dyz - 20 -0.270679 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-1.881005D+00 - MO Center= 5.4D-17, 1.3D-18, -8.1D-17, r^2= 1.6D-01 + 22 1.461702 1 As dyz 20 0.906650 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-2.191249D+00 + MO Center= -1.1D-16, 9.4D-17, -4.0D-12, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.963800 1 As dzz 18 -0.543660 1 As dxx - 21 -0.420140 1 As dyy 20 -0.299829 1 As dxz - 22 0.198672 1 As dyz - - Vector 15 Occ=1.000000D+00 E=-6.903478D-01 - MO Center= 5.3D-17, 3.8D-16, 8.4D-17, r^2= 1.3D+00 + 23 0.993074 1 As dzz 18 -0.496269 1 As dxx + 21 -0.496804 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-8.362815D-01 + MO Center= 5.2D-16, -6.8D-16, 4.4D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.626013 1 As s 5 0.437657 1 As s - 3 -0.409070 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.960052D-01 - MO Center= -2.7D-16, -4.2D-16, 1.2D-16, r^2= 2.1D+00 + 4 0.609601 1 As s 5 0.429057 1 As s + 3 -0.399894 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.820018D-01 + MO Center= 9.3D-17, 2.9D-16, -3.7D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.577143 1 As px 13 0.561331 1 As py - 9 -0.227066 1 As px 10 -0.220845 1 As py - 15 -0.208385 1 As px 16 -0.202676 1 As py - 14 -0.197191 1 As pz - - Vector 17 Occ=1.000000D+00 E=-2.960052D-01 - MO Center= -1.2D-16, 7.1D-17, -1.6D-17, r^2= 2.1D+00 + 14 0.843009 1 As pz 11 -0.328083 1 As pz + 17 -0.283077 1 As pz + + Vector 17 Occ=1.000000D+00 E=-3.820018D-01 + MO Center= -4.5D-16, 5.2D-17, 1.5D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.573125 1 As px 13 -0.450795 1 As py - 14 0.394185 1 As pz 9 -0.225485 1 As px - 15 -0.206934 1 As px 10 0.177357 1 As py - 16 0.162765 1 As py 11 -0.155085 1 As pz - - Vector 18 Occ=1.000000D+00 E=-2.960052D-01 - MO Center= 9.7D-18, 8.8D-17, -3.4D-16, r^2= 2.1D+00 + 13 0.720292 1 As py 12 -0.437998 1 As px + 10 -0.280324 1 As py 16 -0.241870 1 As py + 9 0.170461 1 As px + + Vector 18 Occ=1.000000D+00 E=-3.820018D-01 + MO Center= 4.8D-16, -3.6D-16, 1.5D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.702000 1 As pz 13 0.410807 1 As py - 11 -0.276189 1 As pz 17 -0.253466 1 As pz - 10 -0.161624 1 As py 12 -0.159701 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.273634D-01 - MO Center= 1.3D-13, 1.2D-13, -1.0D-13, r^2= 4.1D+00 + 12 0.720292 1 As px 13 0.437998 1 As py + 9 -0.280324 1 As px 15 -0.241870 1 As px + 10 -0.170461 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.869969D-01 + MO Center= -2.7D-14, -7.8D-16, -2.0D-11, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.155295 1 As s 4 -1.735397 1 As s - 24 -0.612070 1 As dxx 27 -0.612070 1 As dyy - 29 -0.612070 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.298226D-01 - MO Center= -1.3D-13, 2.9D-15, 3.0D-15, r^2= 5.5D+00 + 15 1.287067 1 As px 12 1.113932 1 As px + 9 -0.302676 1 As px + + Vector 20 Occ=0.000000D+00 E= 2.869969D-01 + MO Center= 1.2D-15, -3.5D-14, -2.0D-11, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.283356 1 As px 12 1.124432 1 As px - 9 -0.308373 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.298226D-01 - MO Center= -2.8D-15, -1.4D-13, 1.8D-14, r^2= 5.5D+00 + 16 1.287067 1 As py 13 1.113932 1 As py + 10 -0.302676 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.869969D-01 + MO Center= 2.9D-14, -9.5D-15, -4.1D-08, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.272861 1 As py 13 1.115236 1 As py - 10 -0.305851 1 As py 17 -0.167202 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.298226D-01 - MO Center= 2.1D-15, 1.1D-14, 8.0D-14, r^2= 5.5D+00 + 17 1.287714 1 As pz 14 1.114492 1 As pz + 11 -0.302828 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.894894D-01 + MO Center= -3.5D-15, 4.5D-14, 4.1D-08, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.272762 1 As pz 14 1.115150 1 As pz - 11 -0.305827 1 As pz 16 0.166517 1 As py - - Vector 23 Occ=0.000000D+00 E= 4.397144D-01 - MO Center= 1.1D-16, -3.6D-17, 3.8D-17, r^2= 1.8D+00 + 5 3.214743 1 As s 4 -1.722355 1 As s + 24 -0.645748 1 As dxx 27 -0.645748 1 As dyy + 29 -0.645748 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 5.184818D-01 + MO Center= -4.4D-15, -8.6D-16, -1.8D-10, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.688552 1 As dxy 19 -0.408532 1 As dxy - 28 0.309247 1 As dyz 27 -0.225350 1 As dyy - 29 0.183917 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 4.397144D-01 - MO Center= 4.1D-17, 1.7D-17, -9.5D-17, r^2= 1.8D+00 + 29 1.021414 1 As dzz 24 -0.510789 1 As dxx + 27 -0.510624 1 As dyy 23 -0.240983 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 5.184818D-01 + MO Center= -2.0D-15, -1.0D-15, -1.3D-10, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.502562 1 As dyz 24 -0.453504 1 As dxx - 26 -0.401522 1 As dxz 22 -0.363533 1 As dyz - 27 0.336274 1 As dyy 25 -0.211357 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 4.397144D-01 - MO Center= 2.1D-16, 7.2D-17, -1.2D-16, r^2= 1.8D+00 + 28 1.659118 1 As dyz 26 0.614153 1 As dxz + 22 -0.391438 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 5.184818D-01 + MO Center= 2.2D-14, -1.7D-14, -1.3D-10, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.641605 1 As dxz 20 -0.397173 1 As dxz - 24 -0.368283 1 As dxx 27 0.205472 1 As dyy - 29 0.162811 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 4.397144D-01 - MO Center= 6.0D-17, -4.8D-17, 6.8D-17, r^2= 1.8D+00 + 26 1.659118 1 As dxz 28 -0.614153 1 As dyz + 20 -0.391438 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 5.184818D-01 + MO Center= -2.0D-14, 9.5D-15, -4.8D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.912581 1 As dyy 29 -0.656439 1 As dzz - 25 0.469824 1 As dxy 28 -0.451475 1 As dyz - 24 -0.256142 1 As dxx 21 -0.220792 1 As dyy - 26 -0.212946 1 As dxz 23 0.158820 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 4.397144D-01 - MO Center= 5.3D-17, -3.8D-17, 1.1D-16, r^2= 1.8D+00 + 25 1.030997 1 As dxy 24 -0.718796 1 As dxx + 27 0.718876 1 As dyy 19 -0.243245 1 As dxy + 18 0.169587 1 As dxx 21 -0.169605 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 5.184818D-01 + MO Center= 4.7D-15, 9.9D-15, -1.4D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.796385 1 As dxx 28 0.747217 1 As dyz - 29 -0.733393 1 As dzz 26 0.466966 1 As dxz - 18 -0.192679 1 As dxx 22 -0.180783 1 As dyz - 23 0.177439 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.273800D+00 - MO Center= -1.6D-16, -1.7D-17, 2.2D-16, r^2= 2.5D+00 + 25 1.437672 1 As dxy 24 0.515472 1 As dxx + 27 -0.515525 1 As dyy 19 -0.339192 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.404372D+00 + MO Center= -1.8D-17, -9.0D-17, 1.3D-10, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.397992 1 As s 24 -1.814711 1 As dxx - 27 -1.814711 1 As dyy 29 -1.814711 1 As dzz - 4 0.810017 1 As s 3 -0.603794 1 As s - 2 0.184455 1 As s 18 -0.155111 1 As dxx - 21 -0.155111 1 As dyy 23 -0.155111 1 As dzz - - + 5 3.347958 1 As s 24 -1.806323 1 As dxx + 27 -1.806323 1 As dyy 29 -1.806323 1 As dzz + 4 0.853944 1 As s 3 -0.583457 1 As s + 2 0.188452 1 As s 18 -0.164856 1 As dxx + 21 -0.164856 1 As dyy 23 -0.164856 1 As dzz + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.907064D+01 - MO Center= 2.8D-18, 5.3D-19, -7.1D-18, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.030252D+01 + MO Center= 1.5D-15, -1.5D-15, -3.0D-13, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.764147 1 As py 8 0.568288 1 As pz - 6 0.280958 1 As px - - Vector 6 Occ=1.000000D+00 E=-7.479974D+00 - MO Center= -5.0D-17, -2.5D-17, -6.4D-17, r^2= 1.2D-01 + 8 0.992672 1 As pz + + Vector 6 Occ=1.000000D+00 E=-8.117918D+00 + MO Center= -1.8D-16, -1.5D-17, 9.1D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.145573 1 As s 2 -0.487084 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.449727D+00 - MO Center= 7.9D-17, -6.4D-17, 1.3D-17, r^2= 1.3D-01 + 3 1.161194 1 As s 2 -0.485744 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.966620D+00 + MO Center= -5.5D-16, -2.8D-16, 4.0D-12, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.840143 1 As px 11 -0.669651 1 As pz - 6 0.335995 1 As px 8 -0.267811 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.449727D+00 - MO Center= -6.7D-17, 7.3D-17, 2.6D-16, r^2= 1.3D-01 + 9 1.084358 1 As px 6 0.434075 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.966620D+00 + MO Center= 1.8D-16, 2.3D-16, 4.0D-12, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.779101 1 As pz 9 0.678878 1 As px - 10 0.329006 1 As py 8 0.311583 1 As pz - 6 0.271501 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.449727D+00 - MO Center= 3.2D-19, 2.1D-17, -2.0D-17, r^2= 1.3D-01 + 10 1.084358 1 As py 7 0.434075 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.966620D+00 + MO Center= 4.5D-16, 3.1D-16, -3.2D-12, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.022755 1 As py 7 0.409026 1 As py - 11 -0.347402 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.869343D+00 - MO Center= 9.1D-18, -7.4D-18, 8.6D-17, r^2= 1.6D-01 + 11 1.085218 1 As pz 8 0.434420 1 As pz + + Vector 10 Occ=1.000000D+00 E=-2.178784D+00 + MO Center= -1.8D-16, -6.0D-16, -3.7D-19, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.711266 1 As dxz 19 -0.169641 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.869343D+00 - MO Center= 9.1D-17, 4.8D-17, -2.7D-17, r^2= 1.6D-01 + 18 0.859820 1 As dxx 21 -0.859601 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.178784D+00 + MO Center= -2.1D-16, -5.7D-17, -1.0D-20, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.981221 1 As dyy 18 -0.537367 1 As dxx - 23 -0.443854 1 As dzz 19 0.186291 1 As dxy - 22 0.156764 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.869343D+00 - MO Center= 2.0D-17, -1.7D-16, -7.7D-18, r^2= 1.6D-01 + 19 1.719420 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-2.178784D+00 + MO Center= 2.0D-16, 3.0D-16, -4.7D-12, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.410475 1 As dxy 22 -0.970362 1 As dyz - 20 0.154517 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.869343D+00 - MO Center= -2.6D-17, 1.6D-16, -1.7D-17, r^2= 1.6D-01 + 22 1.657598 1 As dyz 20 -0.473325 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-2.178784D+00 + MO Center= 1.1D-15, 2.5D-16, -4.7D-12, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.403160 1 As dyz 19 0.950882 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.869343D+00 - MO Center= -1.4D-17, 9.1D-18, -1.0D-16, r^2= 1.6D-01 + 20 1.657598 1 As dxz 22 0.473325 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-2.178784D+00 + MO Center= -9.4D-16, 8.3D-17, -6.3D-12, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.876316 1 As dzz 18 0.834325 1 As dxx - 22 0.159350 1 As dyz - - Vector 15 Occ=1.000000D+00 E=-5.299497D-01 - MO Center= -1.4D-16, -1.0D-16, -2.2D-16, r^2= 1.3D+00 + 23 0.995267 1 As dzz 18 -0.497446 1 As dxx + 21 -0.497820 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-6.074667D-01 + MO Center= -1.4D-16, -5.3D-16, -6.0D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.619941 1 As s 5 0.501609 1 As s - 3 -0.426113 1 As s - - Vector 16 Occ=0.000000D+00 E=-5.387410D-02 - MO Center= 3.5D-16, 2.5D-16, -2.1D-17, r^2= 2.8D+00 + 4 0.586213 1 As s 5 0.491276 1 As s + 3 -0.412681 1 As s + + Vector 16 Occ=0.000000D+00 E=-3.941880D-03 + MO Center= 1.4D-16, -3.2D-16, 6.6D-11, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.567514 1 As px 15 -0.475886 1 As px - 9 -0.244311 1 As px 13 0.178549 1 As py - 14 0.171970 1 As pz - - Vector 17 Occ=0.000000D+00 E=-5.387410D-02 - MO Center= 4.7D-16, 6.5D-18, -1.9D-16, r^2= 2.8D+00 + 15 0.471193 1 As px 12 -0.400068 1 As px + 16 -0.390824 1 As py 13 0.331830 1 As py + 9 0.182091 1 As px 10 -0.151033 1 As py + + Vector 17 Occ=0.000000D+00 E=-3.941880D-03 + MO Center= 9.4D-16, 1.1D-15, 6.6D-11, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.561185 1 As pz 17 -0.470579 1 As pz - 13 -0.244832 1 As py 11 -0.241587 1 As pz - 16 0.205303 1 As py - - Vector 18 Occ=0.000000D+00 E=-5.387410D-02 - MO Center= -5.4D-16, 9.6D-16, 2.7D-16, r^2= 2.8D+00 + 16 0.471193 1 As py 13 -0.400068 1 As py + 15 0.390824 1 As px 12 -0.331830 1 As px + 10 0.182091 1 As py 9 0.151033 1 As px + + Vector 18 Occ=0.000000D+00 E=-3.941880D-03 + MO Center= -9.0D-16, -5.5D-16, 9.9D-10, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.540095 1 As py 16 -0.452894 1 As py - 10 -0.232507 1 As py 12 -0.229782 1 As px - 14 0.197542 1 As pz 15 0.192683 1 As px - 17 -0.165648 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.583049D-01 - MO Center= 9.5D-15, -2.7D-14, -1.6D-14, r^2= 4.2D+00 + 17 0.612182 1 As pz 14 -0.519774 1 As pz + 11 0.236576 1 As pz + + Vector 19 Occ=0.000000D+00 E= 3.068619D-01 + MO Center= -7.9D-15, -3.7D-15, 4.4D-10, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.209101 1 As s 4 -1.724374 1 As s - 24 -0.643131 1 As dxx 27 -0.643131 1 As dyy - 29 -0.643131 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.742374D-01 - MO Center= -1.8D-14, 1.4D-14, -2.4D-16, r^2= 4.8D+00 + 5 3.267838 1 As s 4 -1.716369 1 As s + 24 -0.678258 1 As dxx 27 -0.678258 1 As dyy + 29 -0.678258 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.457125D-01 + MO Center= 6.7D-15, 6.0D-16, 3.0D-12, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.000677 1 As px 15 0.968077 1 As px - 13 -0.753542 1 As py 16 -0.728993 1 As py - 9 -0.288102 1 As px 10 0.216950 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.742374D-01 - MO Center= 2.3D-15, 3.2D-15, 1.8D-14, r^2= 4.8D+00 + 12 1.290220 1 As px 15 1.161487 1 As px + 9 -0.376908 1 As px + + Vector 21 Occ=0.000000D+00 E= 3.457125D-01 + MO Center= -3.1D-16, 1.9D-15, 3.0D-12, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.224559 1 As pz 17 1.184665 1 As pz - 11 -0.352559 1 As pz 13 0.215832 1 As py - 16 0.208801 1 As py 12 0.152068 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.742374D-01 - MO Center= 6.7D-15, 8.8D-15, -2.4D-15, r^2= 4.8D+00 + 13 1.290220 1 As py 16 1.161487 1 As py + 10 -0.376908 1 As py + + Vector 22 Occ=0.000000D+00 E= 3.457125D-01 + MO Center= 9.6D-16, 9.0D-16, -7.1D-10, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.977161 1 As py 16 0.945327 1 As py - 12 0.738088 1 As px 15 0.714043 1 As px - 10 -0.281331 1 As py 14 -0.263885 1 As pz - 17 -0.255288 1 As pz 9 -0.212501 1 As px - - Vector 23 Occ=0.000000D+00 E= 5.338391D-01 - MO Center= 3.4D-16, -1.8D-16, -1.4D-17, r^2= 1.8D+00 + 14 1.297149 1 As pz 17 1.167724 1 As pz + 11 -0.378932 1 As pz + + Vector 23 Occ=0.000000D+00 E= 6.069752D-01 + MO Center= 3.7D-15, -2.4D-15, -5.7D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.767527 1 As dxy 19 -0.413662 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 5.338391D-01 - MO Center= -3.4D-16, 3.9D-17, 2.7D-16, r^2= 1.8D+00 + 24 0.881873 1 As dxx 27 -0.881622 1 As dyy + 18 -0.200049 1 As dxx 21 0.199993 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 6.069752D-01 + MO Center= 4.5D-15, 1.6D-16, -4.0D-19, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.697400 1 As dxz 20 -0.397250 1 As dxz - 27 0.236334 1 As dyy 28 0.236330 1 As dyz - 29 -0.197676 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 5.338391D-01 - MO Center= -1.7D-16, -8.6D-17, -9.6D-17, r^2= 1.8D+00 + 25 1.763495 1 As dxy 19 -0.400042 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 6.069752D-01 + MO Center= 9.6D-14, 2.3D-14, -6.8D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.870167 1 As dzz 28 -0.734734 1 As dyz - 24 -0.662801 1 As dxx 26 0.332166 1 As dxz - 27 -0.207365 1 As dyy 23 -0.203649 1 As dzz - 22 0.171953 1 As dyz 18 0.155118 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 5.338391D-01 - MO Center= 2.3D-16, -1.8D-16, -9.5D-17, r^2= 1.8D+00 + 26 1.725536 1 As dxz 20 -0.391431 1 As dxz + 28 0.392271 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 6.069752D-01 + MO Center= -1.4D-15, -8.2D-15, -6.8D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.582681 1 As dyz 29 0.402296 1 As dzz - 22 -0.370402 1 As dyz 24 -0.371951 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 5.338391D-01 - MO Center= 1.3D-16, 8.4D-17, 1.5D-16, r^2= 1.8D+00 + 28 1.725542 1 As dyz 22 -0.391433 1 As dyz + 26 -0.392271 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 6.069752D-01 + MO Center= -1.0D-13, -1.2D-14, -9.1D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.971398 1 As dyy 24 -0.680873 1 As dxx - 26 -0.346223 1 As dxz 29 -0.290526 1 As dzz - 21 -0.227341 1 As dyy 28 -0.164695 1 As dyz - 18 0.159348 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.309590D+00 - MO Center= -1.2D-16, 1.3D-17, -4.7D-17, r^2= 2.5D+00 + 29 1.021657 1 As dzz 24 -0.510610 1 As dxx + 27 -0.511047 1 As dyy 23 -0.231759 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.420112D+00 + MO Center= 8.2D-17, -1.1D-16, -3.2D-11, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.340136 1 As s 24 -1.805265 1 As dxx - 27 -1.805265 1 As dyy 29 -1.805265 1 As dzz - 4 0.833159 1 As s 3 -0.591157 1 As s - 2 0.185629 1 As s 18 -0.157586 1 As dxx - 21 -0.157586 1 As dyy 23 -0.157586 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 8 7 8 10 - overlap 1.000 1.000 0.811 0.959 0.852 1.000 0.727 0.781 0.680 0.746 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 13 11 13 14 15 16 16 18 19 20 - overlap 0.689 0.742 0.666 0.876 1.000 0.755 0.599 0.762 1.000 0.800 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 21 23 26 24 27 25 28 29 - overlap 0.800 0.979 0.946 0.904 0.919 0.847 0.863 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 7.7s wall: 7.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3LYP (PJ Stephens, FJ Devlin, CF Chabalowski, MJ Frisch, J.Phys.Chem. 98, 11623 (1994) doi:10.1021/j100096a001) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 533.6 - Time prior to 1st pass: 533.6 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.3764818488 -2.24D+03 1.80D-02 7.61D-02 534.8 - 5.84D-03 5.92D-02 - d= 0,ls=0.0,diis 2 -2235.3957439309 -1.93D-02 4.91D-03 2.41D-03 536.0 - 3.59D-03 1.43D-03 - d= 0,ls=0.0,diis 3 -2235.3971999032 -1.46D-03 1.30D-03 5.19D-04 537.2 - 6.93D-04 4.03D-04 - d= 0,ls=0.0,diis 4 -2235.3974456900 -2.46D-04 6.27D-05 5.03D-07 538.4 - 1.90D-05 1.45D-07 - d= 0,ls=0.0,diis 5 -2235.3974459813 -2.91D-07 2.04D-06 3.70D-09 539.6 - 1.06D-05 8.23D-09 - d= 0,ls=0.0,diis 6 -2235.3974459866 -5.33D-09 1.47D-07 1.94D-12 540.8 - 1.09D-07 2.30D-12 - - - Total DFT energy = -2235.397445986592 - One electron energy = -3111.347797926047 - Coulomb energy = 958.849788661682 - Exchange-Corr. energy = -82.899436722227 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000010421 - - Total iterative time = 7.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.823520D+01 - MO Center= -8.5D-18, 3.2D-18, -1.2D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.606915 1 As px 7 -0.581960 1 As py - 8 0.528212 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.065117D+00 - MO Center= -1.6D-16, -2.5D-17, 1.1D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.135147 1 As s 2 -0.487855 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.123008D+00 - MO Center= 1.6D-16, -2.5D-16, 1.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.929514 1 As py 9 0.481399 1 As px - 7 0.371539 1 As py 11 0.280356 1 As pz - 6 0.192422 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.123008D+00 - MO Center= -1.3D-16, 1.4D-17, 6.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.993998 1 As pz 9 -0.424128 1 As px - 8 0.397314 1 As pz 6 -0.169530 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.123008D+00 - MO Center= 4.5D-17, 1.5D-16, -1.0D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.873333 1 As px 10 -0.551290 1 As py - 6 0.349083 1 As px 11 0.328190 1 As pz - 7 -0.220358 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.690344D+00 - MO Center= -3.2D-16, -3.7D-16, -5.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.681885 1 As dxy 22 0.336880 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.690344D+00 - MO Center= 4.6D-17, -1.0D-17, 2.6D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.565429 1 As dxz 22 -0.677285 1 As dyz - 19 0.152618 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.690344D+00 - MO Center= -2.1D-17, -3.8D-17, 8.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.539739 1 As dyz 20 0.693557 1 As dxz - 19 -0.299878 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.690344D+00 - MO Center= 1.8D-17, 1.2D-16, 6.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.965697 1 As dzz 21 -0.668521 1 As dyy - 18 -0.297176 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.690344D+00 - MO Center= -1.2D-16, 9.6D-17, 7.9D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.943258 1 As dxx 21 -0.730483 1 As dyy - 23 -0.212775 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-6.014370D-01 - MO Center= -2.5D-16, 3.9D-16, -3.1D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.648743 1 As s 5 0.432780 1 As s - 3 -0.417395 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.474446D-01 - MO Center= 1.6D-16, -1.1D-15, -2.8D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.803974 1 As py 10 -0.317405 1 As py - 16 -0.290099 1 As py 12 -0.189746 1 As px - - Vector 17 Occ=1.000000D+00 E=-2.474446D-01 - MO Center= -1.2D-16, 2.3D-16, 5.8D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.792254 1 As pz 11 -0.312778 1 As pz - 17 -0.285870 1 As pz 12 -0.243895 1 As px - - Vector 18 Occ=1.000000D+00 E=-2.474446D-01 - MO Center= 5.3D-16, 5.3D-16, 1.8D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.769281 1 As px 9 -0.303708 1 As px - 15 -0.277580 1 As px 14 0.233907 1 As pz - 13 0.201931 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.769434D-01 - MO Center= -1.8D-13, 7.4D-17, -5.6D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.100746 1 As s 4 -1.743508 1 As s - 24 -0.580443 1 As dxx 27 -0.580443 1 As dyy - 29 -0.580443 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.822538D-01 - MO Center= 2.4D-16, -6.3D-15, 3.3D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.283058 1 As py 13 1.124048 1 As py - 10 -0.309301 1 As py - - Vector 21 Occ=0.000000D+00 E= 1.822538D-01 - MO Center= -1.7D-16, 1.6D-15, 5.5D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.283546 1 As pz 14 1.124476 1 As pz - 11 -0.309419 1 As pz - - Vector 22 Occ=0.000000D+00 E= 1.822538D-01 - MO Center= 1.8D-13, 5.2D-15, 3.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.283591 1 As px 12 1.124515 1 As px - 9 -0.309430 1 As px - - Vector 23 Occ=0.000000D+00 E= 3.737099D-01 - MO Center= -1.6D-17, 2.0D-16, -1.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.550366 1 As dxy 26 -0.766636 1 As dxz - 19 -0.380813 1 As dxy 28 0.219672 1 As dyz - 20 0.188307 1 As dxz 29 -0.151746 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 3.737099D-01 - MO Center= 2.4D-17, 2.6D-17, 1.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.276193 1 As dyz 26 1.103166 1 As dxz - 25 0.424553 1 As dxy 22 -0.313469 1 As dyz - 20 -0.270968 1 As dxz 29 0.176679 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 3.737099D-01 - MO Center= 3.3D-16, -3.3D-16, -2.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.191293 1 As dyz 26 -1.051855 1 As dxz - 25 -0.727190 1 As dxy 22 -0.292615 1 As dyz - 20 0.258365 1 As dxz 19 0.178618 1 As dxy - 27 0.153893 1 As dyy - - Vector 26 Occ=0.000000D+00 E= 3.737099D-01 - MO Center= -3.4D-17, 3.0D-18, -1.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.874385 1 As dxx 29 -0.872071 1 As dzz - 18 -0.214773 1 As dxx 23 0.214205 1 As dzz - 26 0.190370 1 As dxz 28 0.171830 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 3.737099D-01 - MO Center= -1.8D-17, -2.2D-17, 5.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.990017 1 As dyy 24 -0.515730 1 As dxx - 29 -0.474287 1 As dzz 26 0.424623 1 As dxz - 21 -0.243176 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.170965D+00 - MO Center= 4.5D-16, 3.3D-17, -9.0D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.444359 1 As s 24 -1.822226 1 As dxx - 27 -1.822226 1 As dyy 29 -1.822226 1 As dzz - 4 0.768870 1 As s 3 -0.620732 1 As s - 2 0.180455 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.822984D+01 - MO Center= -9.8D-18, -1.6D-18, -6.4D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.826360 1 As pz 7 -0.506373 1 As py - 6 -0.216188 1 As px - - Vector 6 Occ=1.000000D+00 E=-7.057119D+00 - MO Center= -1.2D-16, 6.7D-17, -1.6D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.134659 1 As s 2 -0.488026 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.113149D+00 - MO Center= 1.3D-16, 6.7D-17, 3.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.008580 1 As px 6 0.403127 1 As px - 10 0.348275 1 As py 11 -0.191207 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.113149D+00 - MO Center= 2.8D-17, -7.5D-17, 1.9D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.761433 1 As py 11 -0.666191 1 As pz - 9 -0.389229 1 As px 7 0.304343 1 As py - 8 -0.266275 1 As pz 6 -0.155574 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.113149D+00 - MO Center= -8.6D-18, -1.7D-16, 3.5D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.833498 1 As pz 10 0.688487 1 As py - 8 0.333147 1 As pz 7 0.275186 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.679888D+00 - MO Center= 1.2D-16, -8.2D-17, 2.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.576959 1 As dxy 20 -0.658666 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.679888D+00 - MO Center= 9.5D-18, 4.7D-18, 6.1D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.561551 1 As dxz 19 0.650847 1 As dxy - 22 -0.282097 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.679888D+00 - MO Center= 5.0D-18, -2.2D-17, 2.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.688289 1 As dyz 20 0.248089 1 As dxz - 19 0.156709 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.679888D+00 - MO Center= -8.2D-17, -3.6D-18, -1.3D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.980369 1 As dzz 21 -0.560117 1 As dyy - 18 -0.420252 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.679888D+00 - MO Center= 1.1D-17, -3.9D-18, -5.4D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.898081 1 As dxx 21 -0.811924 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-5.014172D-01 - MO Center= -1.1D-16, 1.3D-16, 2.1D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.638479 1 As s 5 0.498546 1 As s - 3 -0.433946 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.181341D-01 - MO Center= -1.6D-16, -2.7D-16, 7.5D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.677342 1 As pz 17 -0.402301 1 As pz - 11 -0.279303 1 As pz 13 -0.225155 1 As py - - Vector 17 Occ=0.000000D+00 E=-1.181341D-01 - MO Center= -1.1D-16, -8.1D-16, -4.4D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.674899 1 As py 16 -0.400850 1 As py - 10 -0.278295 1 As py 14 0.221787 1 As pz - - Vector 18 Occ=0.000000D+00 E=-1.181341D-01 - MO Center= 1.9D-15, 8.1D-16, 8.9D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.710014 1 As px 15 -0.421706 1 As px - 9 -0.292775 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.064366D-01 - MO Center= -4.5D-14, -1.8D-14, -1.4D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.143429 1 As s 4 -1.736225 1 As s - 24 -0.605740 1 As dxx 27 -0.605740 1 As dyy - 29 -0.605740 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.132086D-01 - MO Center= 2.6D-16, 2.3D-14, 6.5D-16, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.247783 1 As py 13 1.200576 1 As py - 10 -0.339646 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.132086D-01 - MO Center= 2.0D-14, -4.1D-15, 1.4D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.234366 1 As pz 14 1.187666 1 As pz - 11 -0.335993 1 As pz 15 0.182704 1 As px - 12 0.175792 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.132086D-01 - MO Center= 2.5D-14, -1.5D-16, -3.7D-15, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.234848 1 As px 12 1.188130 1 As px - 9 -0.336125 1 As px 17 -0.183038 1 As pz - 14 -0.176114 1 As pz - - Vector 23 Occ=0.000000D+00 E= 4.509168D-01 - MO Center= -8.8D-16, -1.4D-16, -1.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.454203 1 As dxz 24 0.522040 1 As dxx - 27 -0.470128 1 As dyy 20 -0.348350 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 4.509168D-01 - MO Center= -1.5D-16, -1.3D-16, 1.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.284192 1 As dxy 27 -0.595413 1 As dyy - 26 -0.488292 1 As dxz 29 0.459766 1 As dzz - 19 -0.307625 1 As dxy 28 0.270046 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 4.509168D-01 - MO Center= -5.6D-17, -1.6D-16, 1.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.204692 1 As dxy 27 0.669637 1 As dyy - 29 -0.518707 1 As dzz 26 0.439721 1 As dxz - 19 -0.288581 1 As dxy 21 -0.160410 1 As dyy - 24 -0.150931 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 4.509168D-01 - MO Center= 3.7D-17, 1.5D-17, -3.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.741117 1 As dyz 22 -0.417080 1 As dyz - 26 0.226121 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 4.509168D-01 - MO Center= -7.4D-16, 5.0D-17, 5.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.853816 1 As dxx 29 -0.745230 1 As dzz - 26 -0.729031 1 As dxz 18 -0.204529 1 As dxx - 23 0.178518 1 As dzz 20 0.174638 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.209151D+00 - MO Center= 1.2D-16, 7.0D-18, 7.8D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.398496 1 As s 24 -1.815076 1 As dxx - 27 -1.815076 1 As dyy 29 -1.815076 1 As dzz - 4 0.786143 1 As s 3 -0.610014 1 As s - 2 0.181074 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 9 9 8 10 - overlap 1.000 1.000 0.860 0.778 0.638 1.000 0.711 0.687 0.833 0.899 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 17 16 18 19 20 - overlap 0.926 0.923 0.978 0.991 1.000 0.909 0.907 0.957 1.000 0.993 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 24 26 26 27 25 28 29 - overlap 0.982 0.984 0.676 0.755 0.633 0.853 0.670 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7504 (Exact = 3.7500) - - - Task times cpu: 7.8s wall: 7.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3P86 (unpublished analog of B3LYP) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 541.4 - Time prior to 1st pass: 541.4 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2236.1230720419 -2.24D+03 1.84D-02 6.93D-02 542.6 - 5.88D-03 5.13D-02 - d= 0,ls=0.0,diis 2 -2236.1435857130 -2.05D-02 4.43D-03 2.39D-03 543.8 - 3.35D-03 1.46D-03 - d= 0,ls=0.0,diis 3 -2236.1449420704 -1.36D-03 1.13D-03 4.35D-04 545.0 - 6.08D-04 3.63D-04 - d= 0,ls=0.0,diis 4 -2236.1451337868 -1.92D-04 5.35D-05 3.58D-07 546.2 - 3.42D-05 1.30D-07 - d= 0,ls=0.0,diis 5 -2236.1451340318 -2.45D-07 2.54D-06 3.78D-09 547.4 - 1.10D-05 9.60D-09 - d= 0,ls=0.0,diis 6 -2236.1451340379 -6.11D-09 1.52D-07 1.67D-12 548.6 - 1.77D-07 5.33D-12 - - - Total DFT energy = -2236.145134037884 - One electron energy = -3111.564505368704 - Coulomb energy = 959.076832357244 - Exchange-Corr. energy = -83.657461026424 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000009943 - - Total iterative time = 7.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.824827D+01 - MO Center= 2.2D-17, -4.4D-17, -1.6D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.743292 1 As py 8 0.541201 1 As pz - 6 -0.375004 1 As px - - Vector 6 Occ=1.000000D+00 E=-7.094271D+00 - MO Center= -4.3D-17, -1.6D-16, -3.0D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.136470 1 As s 2 -0.487765 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.149209D+00 - MO Center= -1.0D-16, 1.0D-16, 2.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.780395 1 As py 11 -0.623920 1 As pz - 9 0.419829 1 As px 7 0.311945 1 As py - 8 -0.249398 1 As pz 6 0.167817 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.149209D+00 - MO Center= -3.5D-17, 1.2D-17, 6.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.825186 1 As pz 10 0.698812 1 As py - 8 0.329849 1 As pz 7 0.279334 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.149209D+00 - MO Center= -4.2D-17, 1.0D-16, -7.8D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.996501 1 As px 6 0.398329 1 As px - 11 0.323018 1 As pz 10 -0.277837 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.714254D+00 - MO Center= 1.0D-17, -3.1D-18, 1.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.707078 1 As dyz 19 0.157001 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.714254D+00 - MO Center= 1.1D-16, -8.1D-17, -8.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.279896 1 As dxy 20 1.131423 1 As dxz - 22 -0.159599 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.714254D+00 - MO Center= -2.8D-17, 2.3D-18, -1.5D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.288089 1 As dxz 19 -1.130764 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.714254D+00 - MO Center= 2.8D-17, 1.0D-17, -2.9D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.979951 1 As dyy 23 -0.614656 1 As dzz - 18 -0.365294 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.714254D+00 - MO Center= 2.9D-17, -2.4D-18, 1.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.920214 1 As dxx 23 -0.776275 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-6.267965D-01 - MO Center= -5.4D-16, -2.9D-16, -6.5D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.645614 1 As s 5 0.427248 1 As s - 3 -0.415452 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.732744D-01 - MO Center= -3.0D-17, -2.0D-16, -7.3D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.613332 1 As pz 13 0.406082 1 As py - 12 -0.395321 1 As px 11 -0.241474 1 As pz - 17 -0.214615 1 As pz 10 -0.159878 1 As py - 9 0.155641 1 As px - - Vector 17 Occ=1.000000D+00 E=-2.732744D-01 - MO Center= 1.0D-15, 1.2D-15, -2.2D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.604070 1 As py 12 0.575872 1 As px - 10 -0.237827 1 As py 9 -0.226726 1 As px - 16 -0.211374 1 As py 15 -0.201507 1 As px - - Vector 18 Occ=1.000000D+00 E=-2.732744D-01 - MO Center= 5.6D-16, -8.4D-16, 1.1D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.565998 1 As pz 12 0.457657 1 As px - 13 -0.409334 1 As py 11 -0.222838 1 As pz - 17 -0.198052 1 As pz 9 -0.180183 1 As px - 10 0.161158 1 As py 15 -0.160142 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.553056D-01 - MO Center= -5.8D-14, 2.2D-14, 6.5D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.090747 1 As s 4 -1.746999 1 As s - 24 -0.575223 1 As dxx 27 -0.575223 1 As dyy - 29 -0.575223 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.655090D-01 - MO Center= 5.8D-15, -2.2D-15, -2.2D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.237146 1 As pz 14 1.078164 1 As pz - 15 -0.327764 1 As px 11 -0.296020 1 As pz - 12 -0.285643 1 As px - - Vector 21 Occ=0.000000D+00 E= 1.655090D-01 - MO Center= 3.1D-14, -3.6D-14, 1.2D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.944734 1 As py 13 0.823328 1 As py - 15 -0.815249 1 As px 12 -0.710483 1 As px - 17 -0.309543 1 As pz 14 -0.269764 1 As pz - 10 -0.226053 1 As py 9 0.195070 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.655090D-01 - MO Center= 1.8D-14, 1.7D-14, 3.1D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.938568 1 As px 16 0.863387 1 As py - 12 0.817955 1 As px 13 0.752436 1 As py - 9 -0.224577 1 As px 10 -0.206588 1 As py - 17 0.163161 1 As pz - - Vector 23 Occ=0.000000D+00 E= 3.458467D-01 - MO Center= 6.9D-17, 7.5D-18, -1.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.916988 1 As dzz 24 -0.761490 1 As dxx - 26 0.449215 1 As dxz 23 -0.225199 1 As dzz - 18 0.187011 1 As dxx 27 -0.155497 1 As dyy - 28 0.151961 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 3.458467D-01 - MO Center= -5.2D-17, 3.3D-16, 4.4D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.758224 1 As dxy 19 -0.431794 1 As dxy - 28 -0.151634 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 3.458467D-01 - MO Center= 1.8D-16, 7.9D-17, 1.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.514353 1 As dxz 28 0.760511 1 As dyz - 20 -0.371903 1 As dxz 29 -0.284002 1 As dzz - 22 -0.186771 1 As dyz 24 0.164322 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 3.458467D-01 - MO Center= -7.6D-17, 1.7D-16, 9.4D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.580719 1 As dyz 26 -0.771454 1 As dxz - 22 -0.388202 1 As dyz 20 0.189458 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 3.458467D-01 - MO Center= 8.4D-17, 4.1D-16, -2.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.998347 1 As dyy 24 -0.657936 1 As dxx - 29 -0.340411 1 As dzz 21 -0.245180 1 As dyy - 26 -0.178104 1 As dxz 18 0.161580 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.149175D+00 - MO Center= 3.7D-16, -2.3D-16, 3.3D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.453404 1 As s 24 -1.823591 1 As dxx - 27 -1.823591 1 As dyy 29 -1.823591 1 As dzz - 4 0.765462 1 As s 3 -0.622558 1 As s - 2 0.180197 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.824302D+01 - MO Center= -2.3D-17, -2.6D-17, -2.1D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.770334 1 As py 8 0.621891 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.086409D+00 - MO Center= -8.0D-17, -8.2D-17, -9.4D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.136105 1 As s 2 -0.487958 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.139364D+00 - MO Center= 4.0D-18, -3.3D-17, -7.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.949481 1 As pz 9 -0.511612 1 As px - 8 0.379514 1 As pz 6 -0.204495 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.139364D+00 - MO Center= 1.0D-16, -7.7D-19, 7.1D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.922269 1 As py 9 -0.539632 1 As px - 7 0.368637 1 As py 6 -0.215695 1 As px - 11 -0.183503 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.139364D+00 - MO Center= -1.9D-16, 5.1D-17, 1.0D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.788991 1 As px 10 0.559178 1 As py - 11 0.490173 1 As pz 6 0.315365 1 As px - 7 0.223507 1 As py 8 0.195926 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.703330D+00 - MO Center= 6.6D-18, -2.2D-17, -7.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.710959 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.703330D+00 - MO Center= -2.3D-17, 4.9D-17, 2.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.505478 1 As dxy 20 0.814303 1 As dxz - 22 0.154050 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.703330D+00 - MO Center= 7.2D-17, -1.5D-17, 3.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.508681 1 As dxz 19 -0.821141 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.703330D+00 - MO Center= 3.7D-19, 8.0D-17, -9.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.900493 1 As dzz 21 -0.810693 1 As dyy - - Vector 14 Occ=1.000000D+00 E=-1.703330D+00 - MO Center= 2.2D-16, 2.3D-17, -1.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.988275 1 As dxx 21 -0.571984 1 As dyy - 23 -0.416291 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-5.162605D-01 - MO Center= -3.8D-16, -5.5D-16, -2.6D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.643506 1 As s 5 0.488092 1 As s - 3 -0.433389 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.307850D-01 - MO Center= -9.5D-17, -1.8D-15, -7.3D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.647657 1 As pz 17 -0.364267 1 As pz - 11 -0.265171 1 As pz 13 0.265315 1 As py - 12 -0.200950 1 As px - - Vector 17 Occ=0.000000D+00 E=-1.307850D-01 - MO Center= 1.1D-15, 1.7D-16, 1.0D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.692405 1 As px 15 -0.389435 1 As px - 9 -0.283493 1 As px 13 0.173668 1 As py - - Vector 18 Occ=0.000000D+00 E=-1.307850D-01 - MO Center= -2.4D-16, -2.6D-16, -1.0D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.655500 1 As py 16 -0.368678 1 As py - 14 -0.300210 1 As pz 10 -0.268382 1 As py - 17 0.168850 1 As pz - - Vector 19 Occ=0.000000D+00 E= 1.982545D-01 - MO Center= -1.2D-13, -4.7D-14, -6.8D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.133743 1 As s 4 -1.737110 1 As s - 24 -0.599756 1 As dxx 27 -0.599756 1 As dyy - 29 -0.599756 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.050919D-01 - MO Center= 8.6D-15, 5.0D-15, 8.1D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.243886 1 As pz 14 1.183801 1 As pz - 11 -0.333553 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.050919D-01 - MO Center= 1.1D-13, 3.2D-14, -1.4D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.195173 1 As px 12 1.137440 1 As px - 16 0.346618 1 As py 13 0.329875 1 As py - 9 -0.320491 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.050919D-01 - MO Center= -2.6D-15, 9.1D-15, -2.4D-16, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.201919 1 As py 13 1.143861 1 As py - 15 -0.353104 1 As px 12 -0.336048 1 As px - 10 -0.322300 1 As py - - Vector 23 Occ=0.000000D+00 E= 4.365928D-01 - MO Center= 1.2D-16, 7.5D-17, 4.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.916910 1 As dzz 27 -0.769008 1 As dyy - 26 0.426293 1 As dxz 23 -0.218917 1 As dzz - 21 0.183605 1 As dyy 25 -0.163536 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 4.365928D-01 - MO Center= 7.0D-16, 7.8D-16, 4.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.410950 1 As dxy 28 1.013156 1 As dyz - 19 -0.336872 1 As dxy 22 -0.241896 1 As dyz - 26 0.166602 1 As dxz 27 -0.159687 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 4.365928D-01 - MO Center= -2.5D-16, 1.8D-15, 1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.367062 1 As dyz 25 -0.844870 1 As dxy - 26 -0.460413 1 As dxz 24 -0.333234 1 As dxx - 22 -0.326393 1 As dyz 19 0.201717 1 As dxy - 29 0.185978 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 4.365928D-01 - MO Center= 6.0D-18, 2.1D-16, 6.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.502280 1 As dxz 27 0.471752 1 As dyy - 24 -0.446648 1 As dxx 20 -0.358677 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 4.365928D-01 - MO Center= 5.8D-16, 1.1D-16, -1.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.833866 1 As dxx 26 0.671543 1 As dxz - 25 -0.624395 1 As dxy 28 0.449520 1 As dyz - 27 -0.426597 1 As dyy 29 -0.407269 1 As dzz - 18 -0.199090 1 As dxx 20 -0.160334 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.196819D+00 - MO Center= 1.3D-16, 1.8D-16, 3.9D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.408284 1 As s 24 -1.816648 1 As dxx - 27 -1.816648 1 As dyy 29 -1.816648 1 As dzz - 4 0.779766 1 As s 3 -0.612423 1 As s - 2 0.180244 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 7 7 8 10 - overlap 1.000 1.000 0.944 0.930 0.893 1.000 0.760 0.633 0.726 0.982 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 0.958 0.975 0.892 0.892 1.000 0.957 0.818 0.794 1.000 0.930 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 21 23 24 26 25 23 28 29 - overlap 0.887 0.863 0.736 0.743 0.751 0.769 0.656 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 7.9s wall: 7.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3PW91 (unpublished analog of B3LYP) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 549.2 - Time prior to 1st pass: 549.2 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.3504014515 -2.24D+03 1.81D-02 7.38D-02 550.5 - 5.89D-03 5.62D-02 - d= 0,ls=0.0,diis 2 -2235.3705240935 -2.01D-02 4.36D-03 2.31D-03 551.7 - 3.09D-03 1.30D-03 - d= 0,ls=0.0,diis 3 -2235.3717724792 -1.25D-03 1.13D-03 4.28D-04 553.0 - 5.90D-04 3.50D-04 - d= 0,ls=0.0,diis 4 -2235.3719606301 -1.88D-04 5.53D-05 3.53D-07 554.2 - 3.28D-05 1.24D-07 - d= 0,ls=0.0,diis 5 -2235.3719608813 -2.51D-07 2.51D-06 3.99D-09 555.5 - 1.20D-05 1.03D-08 - d= 0,ls=0.0,diis 6 -2235.3719608881 -6.79D-09 2.16D-07 4.91D-12 556.7 - 2.15D-07 4.58D-12 - - - Total DFT energy = -2235.371960888091 - One electron energy = -3111.531489397165 - Coulomb energy = 959.042425841389 - Exchange-Corr. energy = -82.882897332315 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000010064 - - Total iterative time = 7.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.823012D+01 - MO Center= -3.6D-17, 3.7D-19, 2.2D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.845670 1 As px 7 0.516793 1 As py - - Vector 6 Occ=1.000000D+00 E=-7.072342D+00 - MO Center= 2.0D-16, 1.0D-16, 2.3D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.137091 1 As s 2 -0.487734 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.128339D+00 - MO Center= -2.1D-16, 4.3D-17, -8.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.876611 1 As px 10 -0.632537 1 As py - 6 0.350389 1 As px 7 -0.252831 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.128339D+00 - MO Center= -2.6D-16, 2.0D-17, -7.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.860142 1 As py 9 0.595489 1 As px - 7 0.343806 1 As py 11 0.283141 1 As pz - 6 0.238022 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.128339D+00 - MO Center= -1.7D-17, -5.7D-17, -2.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.043256 1 As pz 8 0.416999 1 As pz - 9 -0.227081 1 As px 10 -0.186207 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.693061D+00 - MO Center= 1.7D-18, -7.8D-20, -4.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.888818 1 As dxx 23 -0.822667 1 As dzz - - Vector 11 Occ=1.000000D+00 E=-1.693061D+00 - MO Center= 3.4D-17, -5.3D-17, -5.6D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.606847 1 As dxy 22 -0.590181 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.693061D+00 - MO Center= -1.2D-17, -1.2D-16, -5.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.607419 1 As dyz 19 0.579147 1 As dxy - 20 -0.157445 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.693061D+00 - MO Center= 7.0D-18, -1.6D-16, 2.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.987824 1 As dyy 23 -0.551872 1 As dzz - 18 -0.435952 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.693061D+00 - MO Center= 1.3D-16, 1.7D-17, 1.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.703613 1 As dxz 19 0.161254 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-6.070999D-01 - MO Center= 1.5D-15, -7.7D-17, 2.4D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.642514 1 As s 5 0.425458 1 As s - 3 -0.414307 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.545263D-01 - MO Center= -2.8D-15, 7.9D-16, -4.0D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.795083 1 As px 9 -0.313149 1 As px - 15 -0.280412 1 As px 13 -0.213294 1 As py - - Vector 17 Occ=1.000000D+00 E=-2.545263D-01 - MO Center= 7.3D-16, -4.0D-16, 2.8D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.783476 1 As py 10 -0.308578 1 As py - 16 -0.276318 1 As py 12 0.236278 1 As px - 14 -0.158508 1 As pz - - Vector 18 Occ=1.000000D+00 E=-2.545263D-01 - MO Center= 8.3D-16, -1.2D-16, -4.0D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.807791 1 As pz 11 -0.318155 1 As pz - 17 -0.284894 1 As pz 13 0.188302 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.758337D-01 - MO Center= 2.1D-13, 1.3D-14, 1.3D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.090923 1 As s 4 -1.747618 1 As s - 24 -0.575591 1 As dxx 27 -0.575591 1 As dyy - 29 -0.575591 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.834632D-01 - MO Center= -3.4D-15, -3.2D-14, 4.1D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.267484 1 As py 13 1.106080 1 As py - 10 -0.303766 1 As py 17 -0.166493 1 As pz - - Vector 21 Occ=0.000000D+00 E= 1.834632D-01 - MO Center= -4.1D-14, -7.5D-15, -8.9D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.163778 1 As pz 14 1.015579 1 As pz - 15 0.536878 1 As px 12 0.468511 1 As px - 11 -0.278912 1 As pz - - Vector 22 Occ=0.000000D+00 E= 1.834632D-01 - MO Center= -1.6D-13, 2.6D-14, 7.2D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.160172 1 As px 12 1.012433 1 As px - 17 -0.519456 1 As pz 14 -0.453307 1 As pz - 9 -0.278048 1 As px 16 -0.190000 1 As py - 13 -0.165805 1 As py - - Vector 23 Occ=0.000000D+00 E= 3.634536D-01 - MO Center= -4.9D-16, 2.8D-16, -4.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.762280 1 As dxy 19 -0.432829 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 3.634536D-01 - MO Center= -5.3D-17, 2.4D-16, 2.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.714505 1 As dyz 22 -0.421095 1 As dyz - 26 -0.408334 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 3.634536D-01 - MO Center= -7.2D-16, -1.7D-16, 4.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.720700 1 As dxz 20 -0.422617 1 As dxz - 28 0.406969 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 3.634536D-01 - MO Center= 2.2D-16, -2.9D-16, 2.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.020465 1 As dzz 27 -0.512022 1 As dyy - 24 -0.508443 1 As dxx 23 -0.250634 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 3.634536D-01 - MO Center= -1.4D-16, 3.2D-16, -4.8D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.885380 1 As dxx 27 -0.882793 1 As dyy - 18 -0.217456 1 As dxx 21 0.216820 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.168020D+00 - MO Center= 4.7D-17, 2.4D-17, -2.2D-19, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.453578 1 As s 24 -1.823542 1 As dxx - 27 -1.823542 1 As dyy 29 -1.823542 1 As dzz - 4 0.767029 1 As s 3 -0.622660 1 As s - 2 0.180529 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.822487D+01 - MO Center= 4.6D-17, -3.9D-17, -4.7D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.784109 1 As pz 6 -0.584949 1 As px - 7 0.170364 1 As py - - Vector 6 Occ=1.000000D+00 E=-7.064452D+00 - MO Center= 1.6D-16, 1.3D-16, -7.4D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.136754 1 As s 2 -0.487932 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.118433D+00 - MO Center= -6.1D-17, -5.5D-17, -9.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.041811 1 As px 6 0.416398 1 As px - 11 0.265538 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.118433D+00 - MO Center= 4.3D-17, -2.6D-16, 4.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.055123 1 As py 7 0.421719 1 As py - 9 0.184838 1 As px 11 -0.167683 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.118433D+00 - MO Center= 6.0D-17, 6.9D-17, 2.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.037757 1 As pz 8 0.414778 1 As pz - 9 -0.236709 1 As px 10 0.206390 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.681949D+00 - MO Center= -1.6D-16, -1.5D-17, -1.8D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.887082 1 As dzz 18 0.826466 1 As dxx - - Vector 11 Occ=1.000000D+00 E=-1.681949D+00 - MO Center= -1.9D-17, -3.2D-17, 6.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.655960 1 As dyz 19 -0.452971 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.681949D+00 - MO Center= -3.4D-16, 3.8D-16, -7.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.655903 1 As dxy 22 0.450549 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.681949D+00 - MO Center= -6.1D-17, 7.4D-17, 5.9D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.243090 1 As dxz 21 0.682482 1 As dyy - 18 -0.358176 1 As dxx 23 -0.324306 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.681949D+00 - MO Center= -2.3D-17, -3.5D-17, 6.1D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.184264 1 As dxz 21 -0.715834 1 As dyy - 18 0.415660 1 As dxx 23 0.300174 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-4.928289D-01 - MO Center= 2.6D-15, 6.3D-17, 1.7D-18, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.648822 1 As s 5 0.474106 1 As s - 3 -0.432041 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.054753D-01 - MO Center= -5.3D-16, -1.5D-15, 9.1D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.632328 1 As px 15 -0.337424 1 As px - 14 -0.278541 1 As pz 13 0.268710 1 As py - 9 -0.257376 1 As px - - Vector 17 Occ=0.000000D+00 E=-1.054753D-01 - MO Center= 1.2D-15, 2.7D-16, 1.1D-15, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.670111 1 As pz 17 -0.357585 1 As pz - 11 -0.272754 1 As pz 13 0.256848 1 As py - 12 0.186036 1 As px - - Vector 18 Occ=0.000000D+00 E=-1.054753D-01 - MO Center= 7.5D-15, -6.6D-15, 2.5D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.641446 1 As py 16 -0.342289 1 As py - 12 -0.339383 1 As px 10 -0.261087 1 As py - 15 0.181102 1 As px 14 -0.151642 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.301451D-01 - MO Center= 3.5D-13, -1.5D-14, -3.8D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.125123 1 As s 4 -1.737349 1 As s - 24 -0.594301 1 As dxx 27 -0.594301 1 As dyy - 29 -0.594301 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.331735D-01 - MO Center= -2.4D-13, 1.6D-13, -3.7D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.031655 1 As px 12 0.971639 1 As px - 16 -0.701741 1 As py 13 -0.660918 1 As py - 9 -0.272860 1 As px 10 0.185602 1 As py - 17 0.158406 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.331735D-01 - MO Center= -9.5D-14, -1.4D-13, -2.1D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.043012 1 As py 13 0.982335 1 As py - 15 0.685968 1 As px 12 0.646063 1 As px - 10 -0.275864 1 As py 9 -0.181430 1 As px - 17 0.153033 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.331735D-01 - MO Center= -1.7D-14, -3.0D-15, 9.5D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.238278 1 As pz 14 1.166242 1 As pz - 11 -0.327509 1 As pz 15 -0.216750 1 As px - 12 -0.204140 1 As px - - Vector 23 Occ=0.000000D+00 E= 4.599982D-01 - MO Center= -1.5D-16, 1.2D-16, 6.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.503534 1 As dyz 25 -0.832118 1 As dxy - 26 0.410945 1 As dxz 22 -0.358659 1 As dyz - 19 0.198497 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 4.599982D-01 - MO Center= -4.4D-15, 2.0D-15, -4.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.309489 1 As dxy 28 0.931111 1 As dyz - 26 -0.728825 1 As dxz 19 -0.312371 1 As dxy - 22 -0.222111 1 As dyz 20 0.173857 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 4.599982D-01 - MO Center= -1.7D-15, 8.3D-16, 2.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.551267 1 As dxz 25 0.810982 1 As dxy - 20 -0.370046 1 As dxz 19 -0.193455 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 4.599982D-01 - MO Center= -3.2D-15, 3.5D-15, 8.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.007143 1 As dzz 24 -0.527470 1 As dxx - 27 -0.479673 1 As dyy 25 0.249882 1 As dxy - 23 -0.240248 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 4.599982D-01 - MO Center= -5.8D-16, 1.4D-15, -1.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 -0.895062 1 As dyy 24 0.872514 1 As dxx - 21 0.213512 1 As dyy 18 -0.208133 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.221685D+00 - MO Center= -2.2D-16, 3.8D-17, 1.8D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.417770 1 As s 24 -1.818179 1 As dxx - 27 -1.818179 1 As dyy 29 -1.818179 1 As dzz - 4 0.774600 1 As s 3 -0.614730 1 As s - 2 0.179819 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 8 9 10 - overlap 1.000 1.000 0.666 0.754 0.803 1.000 0.870 0.826 0.934 0.991 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 13 14 15 18 18 17 19 21 - overlap 0.810 0.813 0.706 0.709 1.000 0.688 0.720 0.926 1.000 0.856 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 20 24 23 25 26 27 28 29 - overlap 0.815 0.770 0.778 0.806 0.850 0.982 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 8.0s wall: 8.1s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.19430000 Hartree-Fock Exchange - 1.00000000 B97 (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 557.3 - Time prior to 1st pass: 557.3 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.2232209013 -2.24D+03 1.88D-02 7.69D-02 558.6 - 4.94D-03 5.83D-02 - d= 0,ls=0.0,diis 2 -2235.2439519093 -2.07D-02 4.03D-03 2.10D-03 559.9 - 4.39D-03 1.94D-03 - d= 0,ls=0.0,diis 3 -2235.2453143656 -1.36D-03 1.28D-03 4.88D-04 561.2 - 7.02D-04 4.40D-04 - d= 0,ls=0.0,diis 4 -2235.2455539444 -2.40D-04 8.43D-05 9.80D-07 562.5 - 1.83D-04 1.76D-06 - d= 0,ls=0.0,diis 5 -2235.2455550000 -1.06D-06 4.24D-06 8.65D-09 563.8 - 3.20D-05 3.20D-08 - d= 0,ls=0.0,diis 6 -2235.2455550202 -2.02D-08 2.49D-07 2.06D-11 565.0 - 6.85D-07 1.64D-11 - - - Total DFT energy = -2235.245555020221 - One electron energy = -3111.522391538567 - Coulomb energy = 959.035607396696 - Exchange-Corr. energy = -82.758770878350 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000009425 - - Total iterative time = 7.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.821493D+01 - MO Center= -1.3D-17, -4.5D-18, -3.5D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.971105 1 As px 7 -0.206263 1 As py - - Vector 6 Occ=1.000000D+00 E=-7.059578D+00 - MO Center= 2.6D-16, 5.1D-17, -6.3D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.134645 1 As s 2 -0.488082 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.116677D+00 - MO Center= -5.6D-17, -8.7D-17, -1.7D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.029175 1 As pz 8 0.411458 1 As pz - 10 -0.329837 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.116677D+00 - MO Center= -1.9D-16, -1.6D-16, -8.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.860237 1 As py 9 -0.575560 1 As px - 7 0.343917 1 As py 11 0.321682 1 As pz - 6 -0.230105 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.116677D+00 - MO Center= -1.8D-16, -1.8D-16, -2.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.914727 1 As px 10 0.570925 1 As py - 6 0.365702 1 As px 7 0.228252 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.687662D+00 - MO Center= 5.2D-17, 3.0D-17, 3.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.058897 1 As dyz 18 -0.748309 1 As dxx - 21 0.562662 1 As dyy 23 0.185648 1 As dzz - - Vector 11 Occ=1.000000D+00 E=-1.687662D+00 - MO Center= 6.6D-17, 3.5D-17, -1.3D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.335749 1 As dyz 18 0.579822 1 As dxx - 21 -0.425628 1 As dyy 20 -0.278148 1 As dxz - 23 -0.154194 1 As dzz - - Vector 12 Occ=1.000000D+00 E=-1.687662D+00 - MO Center= 1.2D-17, 1.3D-17, 3.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.691384 1 As dxz 22 0.198165 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.687662D+00 - MO Center= 3.3D-17, 4.8D-17, 5.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.152397 1 As dxy 23 -0.714285 1 As dzz - 21 0.502781 1 As dyy 18 0.211504 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.687662D+00 - MO Center= -6.5D-17, -2.5D-17, -5.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.269127 1 As dxy 23 0.642481 1 As dzz - 21 -0.472585 1 As dyy 18 -0.169896 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-5.998871D-01 - MO Center= 3.1D-17, 1.5D-16, 5.8D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.647330 1 As s 3 -0.409095 1 As s - 5 0.408227 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.474355D-01 - MO Center= -3.6D-17, -1.8D-16, 3.8D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.660580 1 As py 12 -0.493726 1 As px - 10 -0.259306 1 As py 16 -0.223249 1 As py - 9 0.193809 1 As px 14 0.168741 1 As pz - 15 0.166859 1 As px - - Vector 17 Occ=1.000000D+00 E=-2.474355D-01 - MO Center= -3.6D-16, -1.8D-16, 1.5D-18, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.610912 1 As px 14 0.471597 1 As pz - 13 0.336137 1 As py 9 -0.239809 1 As px - 15 -0.206463 1 As px 11 -0.185122 1 As pz - 17 -0.159380 1 As pz - - Vector 18 Occ=1.000000D+00 E=-2.474355D-01 - MO Center= 2.5D-16, 1.6D-16, 1.2D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.676556 1 As pz 13 -0.399062 1 As py - 12 -0.302698 1 As px 11 -0.265577 1 As pz - 17 -0.228648 1 As pz 10 0.156649 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.897344D-01 - MO Center= -3.1D-12, 2.6D-12, -9.0D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.089341 1 As s 4 -1.746533 1 As s - 24 -0.573970 1 As dxx 27 -0.573970 1 As dyy - 29 -0.573970 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.898812D-01 - MO Center= 2.7D-12, 2.4D-13, -2.7D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.275960 1 As px 12 1.105509 1 As px - 9 -0.302786 1 As px - - Vector 21 Occ=0.000000D+00 E= 1.898812D-01 - MO Center= 3.6D-14, -1.5D-12, -9.7D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.085249 1 As py 13 0.940275 1 As py - 17 0.692107 1 As pz 14 0.599651 1 As pz - 10 -0.257530 1 As py 11 -0.164238 1 As pz - - Vector 22 Occ=0.000000D+00 E= 1.898812D-01 - MO Center= 3.4D-13, -1.4D-12, 2.1D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.077807 1 As pz 14 0.933827 1 As pz - 16 -0.683408 1 As py 13 -0.592114 1 As py - 11 -0.255764 1 As pz 15 0.169426 1 As px - 10 0.162173 1 As py - - Vector 23 Occ=0.000000D+00 E= 3.666993D-01 - MO Center= 9.6D-17, 7.6D-17, -6.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.998612 1 As dxx 27 -0.621504 1 As dyy - 29 -0.377109 1 As dzz 25 0.252276 1 As dxy - 18 -0.244711 1 As dxx 21 0.152300 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 3.666993D-01 - MO Center= 3.1D-16, 6.4D-17, -1.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.736965 1 As dxz 20 -0.425645 1 As dxz - 28 0.323430 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 3.666993D-01 - MO Center= 3.0D-17, 5.6D-17, -2.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.723658 1 As dyz 22 -0.422384 1 As dyz - 26 -0.322884 1 As dxz 25 -0.186951 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 3.666993D-01 - MO Center= -2.8D-16, 4.6D-16, -2.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.712934 1 As dxy 19 -0.419756 1 As dxy - 29 0.214710 1 As dzz 28 0.210332 1 As dyz - 24 -0.160048 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 3.666993D-01 - MO Center= -5.9D-17, -3.2D-16, -2.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.922671 1 As dzz 27 -0.807781 1 As dyy - 25 -0.303380 1 As dxy 23 -0.226101 1 As dzz - 21 0.197947 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.175207D+00 - MO Center= 5.3D-16, -3.0D-16, 8.1D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.457175 1 As s 24 -1.824077 1 As dxx - 27 -1.824077 1 As dyy 29 -1.824077 1 As dzz - 4 0.767540 1 As s 3 -0.622914 1 As s - 2 0.180865 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.820923D+01 - MO Center= -6.2D-18, 1.6D-17, -3.2D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.751148 1 As py 6 -0.633720 1 As px - - Vector 6 Occ=1.000000D+00 E=-7.053177D+00 - MO Center= 1.0D-17, 5.8D-17, -7.2D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.133512 1 As s 2 -0.488290 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.108495D+00 - MO Center= -4.6D-17, 1.0D-17, -7.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.903650 1 As pz 9 -0.599177 1 As px - 8 0.361255 1 As pz 6 -0.239535 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.108495D+00 - MO Center= -9.8D-17, -5.2D-18, 1.7D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.885326 1 As px 11 0.585629 1 As pz - 6 0.353930 1 As px 8 0.234119 1 As pz - 10 -0.221054 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.108495D+00 - MO Center= -1.0D-16, 1.6D-16, 2.7D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.061476 1 As py 7 0.424350 1 As py - 9 0.181146 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.678215D+00 - MO Center= 3.6D-17, -1.1D-16, -3.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.939843 1 As dxx 21 -0.745327 1 As dyy - 23 -0.194515 1 As dzz - - Vector 11 Occ=1.000000D+00 E=-1.678215D+00 - MO Center= -2.5D-17, -1.4D-16, 2.8D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.692942 1 As dyz 20 0.288832 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.678215D+00 - MO Center= -1.7D-17, 1.4D-17, 4.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.677734 1 As dxz 22 -0.276215 1 As dyz - 19 0.251480 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.678215D+00 - MO Center= 4.7D-18, -2.3D-17, 3.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.972339 1 As dzz 21 -0.653455 1 As dyy - 18 -0.318883 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.678215D+00 - MO Center= -1.4D-18, 5.4D-17, -6.7D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.697024 1 As dxy 20 -0.237686 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-4.872221D-01 - MO Center= 2.9D-16, -4.0D-17, 5.5D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.589702 1 As s 5 0.565440 1 As s - 3 -0.440510 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.161803D-01 - MO Center= -2.2D-16, -4.1D-17, -2.7D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.687286 1 As px 15 -0.443320 1 As px - 9 -0.285738 1 As px - - Vector 17 Occ=0.000000D+00 E=-1.161803D-01 - MO Center= -1.8D-17, -2.3D-16, 1.3D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.555362 1 As pz 13 0.412985 1 As py - 17 -0.358226 1 As pz 16 -0.266388 1 As py - 11 -0.230891 1 As pz 10 -0.171698 1 As py - - Vector 18 Occ=0.000000D+00 E=-1.161803D-01 - MO Center= 2.8D-16, -5.4D-16, 4.9D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.553221 1 As py 14 -0.408341 1 As pz - 16 -0.356844 1 As py 17 0.263393 1 As pz - 10 -0.230000 1 As py 11 0.169767 1 As pz - - Vector 19 Occ=0.000000D+00 E= 1.927266D-01 - MO Center= 6.3D-15, 1.5D-14, -2.9D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.107325 1 As s 4 -1.760677 1 As s - 24 -0.592588 1 As dxx 27 -0.592588 1 As dyy - 29 -0.592588 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.401541D-01 - MO Center= -3.8D-16, 2.4D-16, 1.4D-15, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.172229 1 As pz 14 1.147003 1 As pz - 15 -0.345245 1 As px 12 -0.337815 1 As px - 11 -0.325676 1 As pz 16 0.213467 1 As py - 13 0.208873 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.401541D-01 - MO Center= -9.4D-15, -4.0D-15, -2.0D-15, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.118741 1 As px 12 1.094666 1 As px - 16 0.478044 1 As py 13 0.467756 1 As py - 9 -0.310816 1 As px 17 0.242438 1 As pz - 14 0.237221 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.401541D-01 - MO Center= 3.8D-15, -1.0D-14, 3.0D-15, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.124629 1 As py 13 1.100427 1 As py - 15 -0.410010 1 As px 12 -0.401186 1 As px - 17 -0.325555 1 As pz 14 -0.318549 1 As pz - 10 -0.312452 1 As py - - Vector 23 Occ=0.000000D+00 E= 4.509477D-01 - MO Center= -3.8D-16, -2.5D-17, 2.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.760890 1 As dxz 20 -0.418762 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 4.509477D-01 - MO Center= -8.0D-18, -1.6D-16, -3.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.763021 1 As dyz 22 -0.419269 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 4.509477D-01 - MO Center= -2.2D-16, 1.6D-16, -8.7D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.760168 1 As dxy 19 -0.418591 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 4.509477D-01 - MO Center= 9.9D-17, -1.9D-16, 7.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.011185 1 As dzz 27 -0.628140 1 As dyy - 24 -0.383045 1 As dxx 23 -0.240473 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 4.509477D-01 - MO Center= -2.4D-16, -2.1D-18, -5.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.938876 1 As dxx 27 -0.801245 1 As dyy - 18 -0.223277 1 As dxx 21 0.190546 1 As dyy - 25 -0.172156 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.222448D+00 - MO Center= -8.5D-17, -3.7D-16, -7.9D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.419022 1 As s 24 -1.818888 1 As dxx - 27 -1.818888 1 As dyy 29 -1.818888 1 As dzz - 4 0.778040 1 As s 3 -0.610852 1 As s - 2 0.180757 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 7 9 9 10 - overlap 1.000 1.000 0.978 0.794 0.779 1.000 0.751 0.723 0.669 0.795 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 17 16 18 19 21 - overlap 0.747 0.949 0.769 0.765 0.999 0.641 0.736 0.888 0.999 0.900 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 20 22 27 23 24 25 26 28 29 - overlap 0.653 0.738 0.937 0.990 0.987 0.950 0.945 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7517 (Exact = 3.7500) - - - Task times cpu: 8.4s wall: 8.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-1 (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 565.7 - Time prior to 1st pass: 565.7 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.2070525822 -2.24D+03 1.85D-02 7.11D-02 567.0 - 4.71D-03 5.25D-02 - d= 0,ls=0.0,diis 2 -2235.2278065817 -2.08D-02 3.68D-03 1.87D-03 568.2 - 4.35D-03 1.90D-03 - d= 0,ls=0.0,diis 3 -2235.2290864685 -1.28D-03 1.21D-03 4.26D-04 569.5 - 6.88D-04 4.08D-04 - d= 0,ls=0.0,diis 4 -2235.2292986669 -2.12D-04 8.49D-05 1.11D-06 570.8 - 2.51D-04 3.00D-06 - d= 0,ls=0.0,diis 5 -2235.2293002258 -1.56D-06 4.49D-06 4.60D-09 572.1 - 3.91D-05 4.24D-08 - d= 0,ls=0.0,diis 6 -2235.2293002496 -2.38D-08 3.22D-07 4.36D-11 573.4 - 8.95D-07 3.87D-11 - - - Total DFT energy = -2235.229300249616 - One electron energy = -3111.465881461841 - Coulomb energy = 958.976994971674 - Exchange-Corr. energy = -82.740413759448 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000009390 - - Total iterative time = 7.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.824789D+01 - MO Center= -3.9D-19, 4.8D-18, 1.1D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.723911 1 As px 8 0.571860 1 As pz - 7 0.367194 1 As py - - Vector 6 Occ=1.000000D+00 E=-7.077377D+00 - MO Center= 2.7D-17, -6.5D-17, -5.6D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.134608 1 As s 2 -0.488068 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.130043D+00 - MO Center= -3.7D-17, 1.1D-16, 2.1D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.932019 1 As pz 9 -0.492524 1 As px - 8 0.372647 1 As pz 10 0.251930 1 As py - 6 -0.196925 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.130043D+00 - MO Center= -2.4D-17, 9.4D-18, 2.7D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.926254 1 As px 10 0.418461 1 As py - 11 0.376365 1 As pz 6 0.370342 1 As px - 7 0.167312 1 As py 8 0.150481 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.130043D+00 - MO Center= -5.4D-17, 1.8D-16, -1.0D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.967538 1 As py 11 -0.405460 1 As pz - 7 0.386848 1 As py 9 -0.272362 1 As px - 8 -0.162114 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.694168D+00 - MO Center= 4.9D-18, -1.8D-17, 1.6D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.699266 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.694168D+00 - MO Center= -3.2D-17, -7.7D-17, -2.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.980315 1 As dxx 21 -0.537662 1 As dyy - 23 -0.442652 1 As dzz 22 -0.194588 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.694168D+00 - MO Center= 1.9D-17, -6.3D-17, -6.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.241681 1 As dxz 19 1.178741 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.694168D+00 - MO Center= 1.3D-17, -2.1D-17, 2.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.234688 1 As dxy 20 -1.181379 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-1.694168D+00 - MO Center= 1.0D-17, 1.1D-16, 1.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.885248 1 As dzz 21 0.821580 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-6.036052D-01 - MO Center= 4.5D-16, 1.1D-16, -1.5D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.646840 1 As s 3 -0.408231 1 As s - 5 0.407313 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.490779D-01 - MO Center= -1.8D-16, -8.7D-16, -4.8D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.633334 1 As py 14 0.525354 1 As pz - 10 -0.248604 1 As py 16 -0.213535 1 As py - 11 -0.206218 1 As pz 12 0.179599 1 As px - 17 -0.177129 1 As pz - - Vector 17 Occ=1.000000D+00 E=-2.490779D-01 - MO Center= 1.9D-15, 8.5D-16, 6.0D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.652336 1 As pz 13 -0.469964 1 As py - 11 -0.256063 1 As pz 12 -0.250910 1 As px - 17 -0.219942 1 As pz 10 0.184476 1 As py - 16 0.158453 1 As py - - Vector 18 Occ=1.000000D+00 E=-2.490779D-01 - MO Center= -8.6D-16, 4.9D-16, 3.6D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.783679 1 As px 9 -0.307619 1 As px - 13 -0.295612 1 As py 15 -0.264226 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.927567D-01 - MO Center= -2.7D-13, -5.9D-13, 2.3D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.107046 1 As py 13 0.958782 1 As py - 15 0.503472 1 As px 12 0.436043 1 As px - 17 -0.422707 1 As pz 14 -0.366095 1 As pz - 10 -0.262590 1 As py - - Vector 20 Occ=0.000000D+00 E= 1.927567D-01 - MO Center= 8.3D-14, 5.6D-13, 1.6D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.210763 1 As pz 14 1.048608 1 As pz - 16 0.433217 1 As py 13 0.375197 1 As py - 11 -0.287191 1 As pz - - Vector 21 Occ=0.000000D+00 E= 1.927567D-01 - MO Center= 5.6D-13, -2.4D-13, 5.4D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.183275 1 As px 12 1.024802 1 As px - 16 -0.494457 1 As py 13 -0.428236 1 As py - 9 -0.280671 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.931578D-01 - MO Center= -3.8D-13, 2.6D-13, -1.9D-12, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.093161 1 As s 4 -1.745732 1 As s - 24 -0.576043 1 As dxx 27 -0.576043 1 As dyy - 29 -0.576043 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 3.705454D-01 - MO Center= -1.3D-15, -2.3D-16, -2.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.487092 1 As dxz 27 -0.455066 1 As dyy - 25 -0.410064 1 As dxy 24 0.370216 1 As dxx - 20 -0.364479 1 As dxz 28 0.213315 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 3.705454D-01 - MO Center= -8.5D-17, 1.6D-16, -3.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.928518 1 As dxx 26 -0.509506 1 As dxz - 29 -0.502790 1 As dzz 27 -0.425728 1 As dyy - 25 0.373758 1 As dxy 28 -0.368944 1 As dyz - 18 -0.227575 1 As dxx - - Vector 25 Occ=0.000000D+00 E= 3.705454D-01 - MO Center= 2.2D-18, 1.8D-16, -1.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.544620 1 As dyz 25 -0.601373 1 As dxy - 26 -0.521968 1 As dxz 22 -0.378579 1 As dyz - 24 0.189283 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 3.705454D-01 - MO Center= 2.3D-17, 5.4D-16, 3.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.567658 1 As dxy 28 0.738424 1 As dyz - 19 -0.384226 1 As dxy 26 0.319445 1 As dxz - 22 -0.180984 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 3.705454D-01 - MO Center= 1.9D-16, -4.8D-17, -6.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -0.874192 1 As dzz 27 0.803539 1 As dyy - 26 0.531273 1 As dxz 23 0.214260 1 As dzz - 21 -0.196944 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.180791D+00 - MO Center= -1.7D-16, 8.6D-17, -3.3D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.454130 1 As s 24 -1.823593 1 As dxx - 27 -1.823593 1 As dyy 29 -1.823593 1 As dzz - 4 0.770189 1 As s 3 -0.621953 1 As s - 2 0.181160 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.824206D+01 - MO Center= 6.2D-17, -1.1D-17, -1.7D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.823516 1 As px 7 -0.507832 1 As py - 8 -0.223208 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.070792D+00 - MO Center= -4.8D-17, -6.7D-17, -8.4D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.133402 1 As s 2 -0.488269 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.121630D+00 - MO Center= -2.3D-16, 1.2D-17, -1.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.057790 1 As px 6 0.422915 1 As px - 10 0.231351 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.121630D+00 - MO Center= -1.7D-17, 1.1D-16, 6.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.050851 1 As py 7 0.420141 1 As py - 9 -0.222075 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.121630D+00 - MO Center= -2.4D-17, -6.4D-17, -1.1D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.072628 1 As pz 8 0.428847 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.684825D+00 - MO Center= 6.7D-18, -1.3D-16, -7.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.710997 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.684825D+00 - MO Center= 3.2D-17, -3.4D-17, -1.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.982428 1 As dxx 21 -0.576426 1 As dyy - 23 -0.406002 1 As dzz - - Vector 12 Occ=1.000000D+00 E=-1.684825D+00 - MO Center= -5.4D-17, -1.3D-18, 8.7D-19, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.504677 1 As dxz 19 -0.824980 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.684825D+00 - MO Center= 5.8D-17, 4.5D-17, 1.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.506452 1 As dxy 20 0.822635 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-1.684825D+00 - MO Center= 8.4D-18, -7.4D-17, 9.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.902287 1 As dzz 21 -0.806215 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-4.911477D-01 - MO Center= 7.8D-17, 2.7D-16, 4.9D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.581613 1 As s 5 0.571405 1 As s - 3 -0.440706 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.163278D-01 - MO Center= -1.0D-16, 3.8D-16, 2.7D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.654714 1 As pz 17 -0.420285 1 As pz - 11 -0.272117 1 As pz 13 -0.228283 1 As py - - Vector 17 Occ=0.000000D+00 E=-1.163278D-01 - MO Center= 9.6D-17, 1.0D-16, 4.5D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.653277 1 As py 16 -0.419363 1 As py - 10 -0.271520 1 As py 14 0.229177 1 As pz - - Vector 18 Occ=0.000000D+00 E=-1.163278D-01 - MO Center= 1.1D-16, -9.8D-18, 5.3D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.691995 1 As px 15 -0.444217 1 As px - 9 -0.287612 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.919291D-01 - MO Center= 2.7D-15, 1.1D-14, -7.5D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.095733 1 As s 4 -1.766212 1 As s - 24 -0.587277 1 As dxx 27 -0.587277 1 As dyy - 29 -0.587277 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.485686D-01 - MO Center= 3.0D-16, -3.1D-15, 5.0D-15, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.058499 1 As pz 14 1.034698 1 As pz - 16 -0.643510 1 As py 13 -0.629041 1 As py - 11 -0.293782 1 As pz 10 0.178604 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.485686D-01 - MO Center= 5.2D-16, -7.7D-15, -4.7D-15, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.056942 1 As py 13 1.033177 1 As py - 17 0.647108 1 As pz 14 0.632558 1 As pz - 10 -0.293350 1 As py 11 -0.179602 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.485686D-01 - MO Center= -3.2D-15, -2.6D-16, 4.0D-17, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.237071 1 As px 12 1.209255 1 As px - 9 -0.343344 1 As px - - Vector 23 Occ=0.000000D+00 E= 4.502108D-01 - MO Center= -3.3D-17, -1.1D-16, 2.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 1.001629 1 As dyy 29 -0.540094 1 As dzz - 24 -0.461534 1 As dxx 25 -0.263400 1 As dxy - 21 -0.238342 1 As dyy 26 0.161815 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 4.502108D-01 - MO Center= -2.5D-16, -8.8D-17, 1.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.282329 1 As dxz 28 1.187337 1 As dyz - 20 -0.305135 1 As dxz 22 -0.282532 1 As dyz - 25 -0.264305 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 4.502108D-01 - MO Center= 6.4D-17, -5.6D-17, 2.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 -1.282619 1 As dyz 26 1.193084 1 As dxz - 22 0.305204 1 As dyz 20 -0.283899 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 4.502108D-01 - MO Center= 7.8D-17, -2.2D-16, 1.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.718823 1 As dxy 19 -0.409001 1 As dxy - 28 0.195877 1 As dyz 26 0.182346 1 As dxz - 29 -0.173415 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 4.502108D-01 - MO Center= 1.5D-17, 1.9D-17, -1.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.909969 1 As dxx 29 -0.840051 1 As dzz - 18 -0.216531 1 As dxx 23 0.199893 1 As dzz - 25 -0.178185 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.227677D+00 - MO Center= -7.9D-17, -4.0D-16, 2.0D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.427947 1 As s 24 -1.820523 1 As dxx - 27 -1.820523 1 As dyy 29 -1.820523 1 As dzz - 4 0.774705 1 As s 3 -0.611282 1 As s - 2 0.180658 1 As s - + 5 3.288432 1 As s 24 -1.795926 1 As dxx + 27 -1.795926 1 As dyy 29 -1.795926 1 As dzz + 4 0.885522 1 As s 3 -0.570593 1 As s + 2 0.191385 1 As s 18 -0.169060 1 As dxx + 21 -0.169060 1 As dyy 23 -0.169060 1 As dzz + alpha - beta orbital overlaps ----------------------------- @@ -41681,8387 +32511,142 @@ set dft:direct F alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 5 4 3 6 9 7 8 10 - overlap 1.000 1.000 0.768 0.820 0.936 1.000 0.786 0.898 0.866 0.977 + overlap 1.000 1.000 1.000 0.892 0.892 1.000 1.000 0.917 0.917 1.000 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 15 17 16 18 20 21 - overlap 0.975 0.947 0.949 0.994 0.999 0.894 0.898 0.896 0.697 0.768 + beta 11 12 13 14 15 18 16 17 20 21 + overlap 1.000 0.740 0.740 1.000 1.000 0.965 0.912 0.912 0.962 0.962 alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 24 27 25 26 23 28 29 - overlap 0.878 0.999 0.745 0.816 0.848 0.912 0.820 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7520 (Exact = 3.7500) - - - Task times cpu: 8.4s wall: 8.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-2 (PJ Wilson, TJ Bradley, DJ Tozer, J.Chem.Phys. 115, 9233 (2001) doi:10.1063/1.1412605) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 574.0 - Time prior to 1st pass: 574.0 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.9027726413 -2.24D+03 1.98D-02 8.00D-02 575.3 - 4.86D-03 5.94D-02 - d= 0,ls=0.0,diis 2 -2235.9252316382 -2.25D-02 4.07D-03 2.85D-03 576.6 - 5.02D-03 2.90D-03 - d= 0,ls=0.0,diis 3 -2235.9269801917 -1.75D-03 1.31D-03 5.27D-04 577.9 - 7.78D-04 5.42D-04 - d= 0,ls=0.0,diis 4 -2235.9272399832 -2.60D-04 1.06D-04 9.37D-07 579.2 - 2.64D-04 3.40D-06 - d= 0,ls=0.0,diis 5 -2235.9272415858 -1.60D-06 4.63D-06 1.06D-08 580.5 - 2.83D-05 2.55D-08 - d= 0,ls=0.0,diis 6 -2235.9272416025 -1.67D-08 2.96D-07 4.19D-11 581.8 - 1.15D-06 5.27D-11 - - - Total DFT energy = -2235.927241602516 - One electron energy = -3112.115169466146 - Coulomb energy = 959.661090310090 - Exchange-Corr. energy = -83.473162446460 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000008627 - - Total iterative time = 7.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.832819D+01 - MO Center= -3.6D-17, 4.3D-17, -8.6D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.965847 1 As px 8 0.176552 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.109852D+00 - MO Center= 8.3D-17, 2.4D-17, -3.3D-19, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.140125 1 As s 2 -0.487721 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.161954D+00 - MO Center= -6.9D-17, 2.9D-17, -1.6D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.792648 1 As py 11 0.545947 1 As pz - 9 0.499804 1 As px 7 0.316641 1 As py - 8 0.218091 1 As pz 6 0.199658 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.161954D+00 - MO Center= -6.0D-17, 1.5D-18, 8.0D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.832888 1 As pz 9 -0.679199 1 As px - 8 0.332716 1 As pz 6 -0.271321 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.161954D+00 - MO Center= -6.5D-17, 1.1D-16, -1.5D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 -0.725756 1 As py 9 0.681937 1 As px - 11 0.429410 1 As pz 7 -0.289920 1 As py - 6 0.272415 1 As px 8 0.171538 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.719301D+00 - MO Center= -1.2D-18, 2.5D-17, 1.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.692836 1 As dyz 20 -0.226500 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.719301D+00 - MO Center= 1.1D-16, -7.3D-18, -2.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.887002 1 As dxx 21 -0.796268 1 As dyy - 20 -0.273617 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.719301D+00 - MO Center= 4.6D-17, 1.7D-17, -1.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.679311 1 As dxz 22 0.205249 1 As dyz - 21 -0.156625 1 As dyy - - Vector 13 Occ=1.000000D+00 E=-1.719301D+00 - MO Center= -7.9D-17, -1.0D-16, 3.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.983611 1 As dzz 21 -0.563385 1 As dyy - 18 -0.420226 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.719301D+00 - MO Center= 4.7D-17, -1.2D-16, -1.5D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.713707 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-6.050600D-01 - MO Center= 4.6D-16, 9.4D-17, 7.0D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.652968 1 As s 3 -0.411293 1 As s - 5 0.402544 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.485960D-01 - MO Center= 1.3D-15, 2.3D-15, -2.5D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.742996 1 As px 14 0.366703 1 As pz - 9 -0.289493 1 As px 15 -0.237246 1 As px - 13 -0.200189 1 As py - - Vector 17 Occ=1.000000D+00 E=-2.485960D-01 - MO Center= -8.0D-16, 3.5D-18, 2.4D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.750186 1 As pz 12 -0.394556 1 As px - 11 -0.292295 1 As pz 17 -0.239542 1 As pz - 9 0.153731 1 As px - - Vector 18 Occ=1.000000D+00 E=-2.485960D-01 - MO Center= -6.3D-16, -1.8D-15, -2.8D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.823637 1 As py 10 -0.320914 1 As py - 16 -0.262995 1 As py 14 0.171289 1 As pz - - Vector 19 Occ=0.000000D+00 E= 1.981216D-01 - MO Center= 1.1D-14, 1.3D-14, 7.1D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.254190 1 As pz 14 1.076540 1 As pz - 11 -0.293004 1 As pz 16 0.234445 1 As py - 13 0.201237 1 As py 15 0.190551 1 As px - 12 0.163560 1 As px - - Vector 20 Occ=0.000000D+00 E= 1.981216D-01 - MO Center= 2.7D-13, -2.6D-13, 7.9D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.923624 1 As px 16 -0.900225 1 As py - 12 0.792797 1 As px 13 -0.772712 1 As py - 9 -0.215777 1 As px 10 0.210311 1 As py - - Vector 21 Occ=0.000000D+00 E= 1.981216D-01 - MO Center= 5.1D-13, 5.2D-13, -1.8D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.893811 1 As py 15 0.880270 1 As px - 13 0.767207 1 As py 12 0.755584 1 As px - 17 -0.300820 1 As pz 14 -0.258210 1 As pz - 10 -0.208812 1 As py 9 -0.205649 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.994107D-01 - MO Center= -7.9D-13, -2.7D-13, 9.5D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.068306 1 As s 4 -1.749618 1 As s - 24 -0.562074 1 As dxx 27 -0.562074 1 As dyy - 29 -0.562074 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 3.708738D-01 - MO Center= 1.7D-16, -5.0D-16, -1.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.945363 1 As dzz 27 -0.760619 1 As dyy - 28 0.279061 1 As dyz 23 -0.229237 1 As dzz - 25 0.187989 1 As dxy 21 0.184439 1 As dyy - 24 -0.184744 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 3.708738D-01 - MO Center= 8.4D-16, -3.2D-16, 1.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.468715 1 As dyz 25 0.802528 1 As dxy - 22 -0.356142 1 As dyz 27 0.313352 1 As dyy - 24 -0.222216 1 As dxx 19 -0.194602 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 3.708738D-01 - MO Center= 6.3D-17, -4.0D-16, -2.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.519362 1 As dxy 28 -0.675567 1 As dyz - 26 0.437625 1 As dxz 19 -0.368424 1 As dxy - 24 0.238713 1 As dxx 22 0.163815 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 3.708738D-01 - MO Center= 7.2D-16, -3.1D-17, 7.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.675071 1 As dxz 20 -0.406181 1 As dxz - 28 0.399652 1 As dyz 25 -0.355597 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 3.708738D-01 - MO Center= -3.4D-15, -5.8D-16, 1.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.944061 1 As dxx 27 -0.583981 1 As dyy - 28 0.526612 1 As dyz 29 -0.360079 1 As dzz - 26 -0.336302 1 As dxz 18 -0.228921 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.180485D+00 - MO Center= -2.6D-16, -5.0D-17, -7.5D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.475816 1 As s 24 -1.827374 1 As dxx - 27 -1.827374 1 As dyy 29 -1.827374 1 As dzz - 4 0.754579 1 As s 3 -0.624109 1 As s - 2 0.178932 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.832232D+01 - MO Center= 2.3D-17, 1.6D-17, -2.2D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.811990 1 As pz 6 -0.509214 1 As px - 7 -0.259951 1 As py - - Vector 6 Occ=1.000000D+00 E=-7.103093D+00 - MO Center= 3.4D-17, -1.2D-16, -6.0D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.138836 1 As s 2 -0.487957 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.153357D+00 - MO Center= -1.7D-16, 1.2D-16, -1.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.864627 1 As py 9 -0.649806 1 As px - 7 0.345377 1 As py 6 -0.259567 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.153357D+00 - MO Center= -1.7D-17, -9.9D-17, 1.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.972193 1 As pz 9 -0.426129 1 As px - 8 0.388345 1 As pz 10 -0.224393 1 As py - 6 -0.170218 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.153357D+00 - MO Center= -1.8D-16, 6.0D-17, 6.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.757141 1 As px 10 0.615764 1 As py - 11 0.473994 1 As pz 6 0.302442 1 As px - 7 0.245968 1 As py 8 0.189338 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.709337D+00 - MO Center= 7.5D-18, 1.2D-16, 1.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.686232 1 As dyz 20 0.169096 1 As dxz - 19 -0.167555 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.709337D+00 - MO Center= 1.8D-16, -1.5D-16, -2.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.874757 1 As dxx 21 -0.833064 1 As dyy - 20 -0.153847 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.709337D+00 - MO Center= -1.3D-16, 3.1D-17, 1.3D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.685498 1 As dxz 19 0.255909 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.709337D+00 - MO Center= 1.1D-17, -1.7D-17, 1.9D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.979524 1 As dzz 21 -0.520935 1 As dyy - 18 -0.458588 1 As dxx 22 -0.196926 1 As dyz - 19 0.179314 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.709337D+00 - MO Center= -5.0D-19, 6.9D-17, -1.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.683151 1 As dxy 20 -0.245061 1 As dxz - 22 0.212272 1 As dyz - - Vector 15 Occ=1.000000D+00 E=-4.897160D-01 - MO Center= 7.4D-16, 5.8D-16, 1.5D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.594844 1 As s 4 0.570295 1 As s - 3 -0.443519 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.176411D-01 - MO Center= -2.1D-16, 1.4D-16, 9.7D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.612155 1 As pz 17 -0.410177 1 As pz - 12 -0.274306 1 As px 11 -0.254700 1 As pz - 15 0.183799 1 As px - - Vector 17 Occ=0.000000D+00 E=-1.176411D-01 - MO Center= 2.7D-16, 4.9D-17, 1.4D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.621051 1 As py 16 -0.416137 1 As py - 10 -0.258401 1 As py 14 -0.210036 1 As pz - 12 -0.188388 1 As px - - Vector 18 Occ=0.000000D+00 E=-1.176411D-01 - MO Center= -7.2D-16, -4.2D-17, -9.0D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.595462 1 As px 15 -0.398992 1 As px - 13 0.253522 1 As py 9 -0.247755 1 As px - 14 0.215546 1 As pz 16 -0.169873 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.840908D-01 - MO Center= 1.6D-14, 5.0D-15, 4.1D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.098755 1 As s 4 -1.768085 1 As s - 24 -0.590752 1 As dxx 27 -0.590752 1 As dyy - 29 -0.590752 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.481948D-01 - MO Center= 3.1D-16, 1.1D-19, -2.4D-15, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.228843 1 As pz 14 1.211861 1 As pz - 11 -0.343692 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.481948D-01 - MO Center= -3.0D-15, -8.9D-15, -2.7D-16, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.168996 1 As py 13 1.152841 1 As py - 15 0.401836 1 As px 12 0.396283 1 As px - 10 -0.326954 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.481948D-01 - MO Center= -1.2D-14, 4.2D-15, -1.4D-15, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.161314 1 As px 12 1.145266 1 As px - 16 -0.403506 1 As py 13 -0.397930 1 As py - 9 -0.324805 1 As px - - Vector 23 Occ=0.000000D+00 E= 4.498338D-01 - MO Center= 7.0D-17, -1.2D-16, 2.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 1.005622 1 As dyy 24 -0.553145 1 As dxx - 29 -0.452478 1 As dzz 21 -0.236423 1 As dyy - 28 0.222943 1 As dyz 25 -0.183241 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 4.498338D-01 - MO Center= -7.7D-17, -4.0D-16, 2.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.688693 1 As dxy 28 0.478981 1 As dyz - 19 -0.397014 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 4.498338D-01 - MO Center= -9.4D-17, 5.3D-16, 3.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.668707 1 As dyz 25 -0.440483 1 As dxy - 22 -0.392315 1 As dyz 26 -0.219490 1 As dxz - 29 0.167827 1 As dzz 27 -0.152355 1 As dyy - - Vector 26 Occ=0.000000D+00 E= 4.498338D-01 - MO Center= -7.5D-16, -1.1D-16, -3.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.753980 1 As dxz 20 -0.412363 1 As dxz - 28 0.216546 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 4.498338D-01 - MO Center= -1.2D-17, -2.0D-17, 1.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -0.891415 1 As dzz 24 0.856688 1 As dxx - 25 -0.225114 1 As dxy 23 0.209573 1 As dzz - 18 -0.201408 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.224630D+00 - MO Center= -5.1D-16, -4.2D-16, -1.7D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.421006 1 As s 24 -1.819147 1 As dxx - 27 -1.819147 1 As dyy 29 -1.819147 1 As dzz - 4 0.776887 1 As s 3 -0.610622 1 As s - 2 0.180052 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 9 8 7 10 - overlap 1.000 1.000 0.809 0.708 0.884 1.000 0.956 0.962 0.941 0.962 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 18 16 17 20 22 - overlap 0.995 0.962 0.992 0.974 0.999 0.801 0.947 0.765 0.941 0.893 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 19 23 24 24 26 27 28 29 - overlap 0.860 0.999 0.689 0.675 0.719 0.971 0.743 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7528 (Exact = 3.7500) - - - Task times cpu: 8.4s wall: 8.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.26928800 Hartree-Fock Exchange - 1.00000000 B97-3 (TW Keal, DJ Tozer, J.Chem.Phys. 123, 121103 (2005) doi:10.1063/1.2061227) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 582.4 - Time prior to 1st pass: 582.4 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.1325515241 -2.24D+03 1.71D-02 5.85D-02 583.7 - 6.66D-03 4.32D-02 - d= 0,ls=0.0,diis 2 -2235.1523962279 -1.98D-02 2.59D-03 1.52D-03 585.0 - 4.67D-03 1.55D-03 - d= 0,ls=0.0,diis 3 -2235.1533195901 -9.23D-04 9.05D-04 2.60D-04 586.3 - 8.80D-04 2.78D-04 - d= 0,ls=0.0,diis 4 -2235.1534594669 -1.40D-04 5.96D-05 9.63D-07 587.6 - 3.63D-05 6.80D-07 - d= 0,ls=0.0,diis 5 -2235.1534598409 -3.74D-07 4.15D-06 1.09D-08 588.9 - 1.16D-05 2.00D-08 - d= 0,ls=0.0,diis 6 -2235.1534598520 -1.10D-08 3.11D-07 3.23D-11 590.2 - 6.90D-07 1.10D-10 - - - Total DFT energy = -2235.153459851953 - One electron energy = -3111.573871606383 - Coulomb energy = 959.093411253843 - Exchange-Corr. energy = -82.672999499414 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000009573 - - Total iterative time = 7.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.839160D+01 - MO Center= 1.7D-17, -4.4D-17, 3.6D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.723877 1 As py 8 -0.675352 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.162368D+00 - MO Center= -2.9D-16, -4.9D-17, -1.0D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.138119 1 As s 2 -0.487796 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.197361D+00 - MO Center= -7.7D-17, -1.4D-16, -1.0D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.075781 1 As py 7 0.430193 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.197361D+00 - MO Center= 2.7D-16, 1.5D-16, -3.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.066548 1 As px 6 0.426501 1 As px - 11 0.151266 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.197361D+00 - MO Center= -5.9D-17, -2.2D-17, -1.9D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.070989 1 As pz 8 0.428276 1 As pz - 9 -0.158236 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.732396D+00 - MO Center= 4.1D-18, -4.3D-17, 1.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.715019 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.732396D+00 - MO Center= 8.6D-17, -2.6D-17, -7.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.609757 1 As dxz 19 0.588393 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.732396D+00 - MO Center= -1.4D-16, -2.0D-16, 7.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.608579 1 As dxy 20 -0.588693 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.732396D+00 - MO Center= -4.2D-17, 8.6D-17, -8.7D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.980721 1 As dxx 21 -0.608973 1 As dyy - 23 -0.371749 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.732396D+00 - MO Center= 2.1D-17, -3.4D-17, 6.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.916797 1 As dzz 21 -0.779832 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-6.199358D-01 - MO Center= 2.4D-16, 7.8D-16, -4.5D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.637740 1 As s 5 0.420458 1 As s - 3 -0.407072 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.590679D-01 - MO Center= 1.4D-16, -4.9D-16, 5.4D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.785249 1 As py 10 -0.308136 1 As py - 16 -0.268083 1 As py 14 -0.254998 1 As pz - 12 0.153972 1 As px - - Vector 17 Occ=1.000000D+00 E=-2.590679D-01 - MO Center= -2.3D-16, -9.9D-17, -3.3D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.587279 1 As px 14 -0.527613 1 As pz - 13 -0.286489 1 As py 9 -0.230452 1 As px - 11 0.207038 1 As pz 15 -0.200496 1 As px - 17 0.180127 1 As pz - - Vector 18 Occ=1.000000D+00 E=-2.590679D-01 - MO Center= 3.5D-16, 3.1D-16, 5.6D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.601621 1 As pz 12 0.580296 1 As px - 11 -0.236080 1 As pz 9 -0.227712 1 As px - 17 -0.205393 1 As pz 15 -0.198113 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.929398D-01 - MO Center= -2.8D-14, 9.5D-15, -3.9D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.111490 1 As s 4 -1.744722 1 As s - 24 -0.586896 1 As dxx 27 -0.586896 1 As dyy - 29 -0.586896 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.081010D-01 - MO Center= 2.5D-14, -1.3D-15, -1.5D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.282617 1 As px 12 1.113159 1 As px - 9 -0.304766 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.081010D-01 - MO Center= 2.7D-15, 6.6D-15, 3.8D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.264648 1 As pz 14 1.097565 1 As pz - 11 -0.300497 1 As pz 16 0.219238 1 As py - 13 0.190273 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.081010D-01 - MO Center= -7.2D-16, -1.5D-14, 2.9D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.266519 1 As py 13 1.099189 1 As py - 10 -0.300941 1 As py 17 -0.223104 1 As pz - 14 -0.193628 1 As pz - - Vector 23 Occ=0.000000D+00 E= 3.819850D-01 - MO Center= -1.8D-16, 1.4D-16, -2.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.196731 1 As dxy 28 0.997511 1 As dyz - 26 -0.823137 1 As dxz 19 -0.292015 1 As dxy - 22 -0.243403 1 As dyz 20 0.200854 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 3.819850D-01 - MO Center= 1.2D-16, 2.0D-16, -5.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.275735 1 As dxy 28 -1.122271 1 As dyz - 26 0.489987 1 As dxz 19 -0.311293 1 As dxy - 22 0.273846 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 3.819850D-01 - MO Center= 1.2D-16, 2.6D-17, -5.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.444408 1 As dxz 28 0.930283 1 As dyz - 20 -0.352451 1 As dxz 25 0.258562 1 As dxy - 22 -0.226999 1 As dyz 29 0.175659 1 As dzz - 27 -0.152820 1 As dyy - - Vector 26 Occ=0.000000D+00 E= 3.819850D-01 - MO Center= 4.5D-17, 1.7D-16, 6.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.020633 1 As dxx 27 -0.521154 1 As dyy - 29 -0.499479 1 As dzz 18 -0.249045 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 3.819850D-01 - MO Center= -4.2D-17, -1.8D-16, 1.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -0.870466 1 As dzz 27 0.860583 1 As dyy - 26 0.352110 1 As dxz 23 0.212403 1 As dzz - 21 -0.209991 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.202904D+00 - MO Center= 3.0D-16, 1.8D-16, 1.5D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.435690 1 As s 24 -1.819956 1 As dxx - 27 -1.819956 1 As dyy 29 -1.819956 1 As dzz - 4 0.780817 1 As s 3 -0.621764 1 As s - 2 0.181661 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.838562D+01 - MO Center= -2.4D-17, -1.6D-17, -2.6D-19, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.921152 1 As px 8 -0.368714 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.154561D+00 - MO Center= -1.3D-17, 6.8D-17, 2.0D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.136985 1 As s 2 -0.487988 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.187372D+00 - MO Center= -1.2D-17, -1.0D-16, 5.5D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.758904 1 As pz 9 -0.631922 1 As px - 10 0.447863 1 As py 8 0.303472 1 As pz - 6 -0.252694 1 As px 7 0.179092 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.187372D+00 - MO Center= -2.7D-16, 6.4D-17, -4.1D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.798795 1 As py 9 0.721783 1 As px - 7 0.319423 1 As py 6 0.288628 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.187372D+00 - MO Center= 1.9D-17, 4.8D-18, 2.2D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.763615 1 As pz 10 -0.580679 1 As py - 9 0.505516 1 As px 8 0.305356 1 As pz - 7 -0.232203 1 As py 6 0.202146 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.722564D+00 - MO Center= -2.9D-17, -2.0D-18, -1.7D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.552902 1 As dyz 20 -0.547976 1 As dxz - 19 0.487161 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.722564D+00 - MO Center= -7.6D-17, -2.0D-17, 3.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.628560 1 As dxz 22 0.528543 1 As dyz - 19 0.151415 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.722564D+00 - MO Center= 9.8D-17, -5.0D-17, -2.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.631534 1 As dxy 22 -0.512207 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.722564D+00 - MO Center= 1.2D-17, -3.2D-18, -4.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.873885 1 As dxx 23 -0.843570 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.722564D+00 - MO Center= -4.4D-17, -2.7D-17, 6.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.985761 1 As dyy 23 -0.520540 1 As dzz - 18 -0.465222 1 As dxx 19 0.185645 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-4.938172D-01 - MO Center= 3.5D-16, 3.8D-16, -7.2D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.610421 1 As s 4 0.586912 1 As s - 3 -0.437256 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.050968D-01 - MO Center= -7.2D-16, 6.8D-16, -4.1D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.590011 1 As px 15 -0.483461 1 As px - 9 -0.253289 1 As px 13 -0.153576 1 As py - - Vector 17 Occ=0.000000D+00 E=-1.050968D-01 - MO Center= -2.8D-16, -2.2D-16, -1.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.601902 1 As py 16 -0.493204 1 As py - 10 -0.258393 1 As py - - Vector 18 Occ=0.000000D+00 E=-1.050968D-01 - MO Center= 2.9D-16, 4.6D-16, -1.7D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.599178 1 As pz 17 -0.490972 1 As pz - 11 -0.257224 1 As pz 12 0.163882 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.689637D-01 - MO Center= 4.0D-15, 1.5D-14, 1.2D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.223724 1 As s 4 -1.730997 1 As s - 24 -0.657758 1 As dxx 27 -0.657758 1 As dyy - 29 -0.657758 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.322816D-01 - MO Center= -4.6D-15, -3.9D-16, 2.5D-16, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.243780 1 As px 15 1.209154 1 As px - 9 -0.357866 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.322816D-01 - MO Center= -2.4D-16, -4.4D-15, -7.4D-15, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.076085 1 As pz 17 1.046128 1 As pz - 13 0.634609 1 As py 16 0.616943 1 As py - 11 -0.309616 1 As pz 10 -0.182593 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.322816D-01 - MO Center= 1.1D-15, -1.0D-14, 6.0D-15, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.072310 1 As py 16 1.042458 1 As py - 14 -0.630442 1 As pz 17 -0.612891 1 As pz - 10 -0.308530 1 As py 11 0.181394 1 As pz - - Vector 23 Occ=0.000000D+00 E= 4.795927D-01 - MO Center= 3.4D-16, -2.4D-17, -6.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.679530 1 As dxy 28 -0.503922 1 As dyz - 19 -0.397349 1 As dxy 26 0.222872 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 4.795927D-01 - MO Center= 5.3D-16, -3.2D-16, 6.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.625350 1 As dxz 28 -0.573883 1 As dyz - 20 -0.384531 1 As dxz 25 -0.384661 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 4.795927D-01 - MO Center= 3.1D-17, -1.8D-16, 3.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.568377 1 As dyz 26 0.660430 1 As dxz - 22 -0.371052 1 As dyz 25 0.371015 1 As dxy - 27 -0.177958 1 As dyy 20 -0.156247 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 4.795927D-01 - MO Center= -5.9D-18, -4.2D-17, 4.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.015933 1 As dzz 27 -0.555748 1 As dyy - 24 -0.460184 1 As dxx 23 -0.240353 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 4.795927D-01 - MO Center= 2.7D-16, 9.8D-17, -8.7D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.904454 1 As dxx 27 -0.835565 1 As dyy - 28 -0.269664 1 As dyz 18 -0.213979 1 As dxx - 21 0.197681 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.239110D+00 - MO Center= 2.0D-16, -2.2D-16, -3.1D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.305645 1 As s 24 -1.797699 1 As dxx - 27 -1.797699 1 As dyy 29 -1.797699 1 As dzz - 4 0.836828 1 As s 3 -0.598322 1 As s - 2 0.184775 1 As s 18 -0.150892 1 As dxx - 21 -0.150892 1 As dyy 23 -0.150892 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 8 9 7 10 - overlap 1.000 1.000 0.936 0.988 0.926 1.000 0.808 0.617 0.755 0.920 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 17 16 18 19 20 - overlap 0.926 0.893 0.806 0.795 0.999 0.976 0.871 0.864 0.999 0.976 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 24 23 25 27 26 28 29 - overlap 0.919 0.914 0.754 0.901 0.826 0.886 0.880 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7522 (Exact = 3.7500) - - - Task times cpu: 8.4s wall: 8.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 B97-D (S Grimme, J.Comp.Chem. 27, 1787 (2006) doi:10.1002/jcc.20495) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 590.8 - Time prior to 1st pass: 590.8 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2236.4575819819 -2.24D+03 2.48D-02 1.51D-01 592.1 - 1.03D-02 1.31D-01 - d= 0,ls=0.0,diis 2 -2236.4847516973 -2.72D-02 8.29D-03 6.26D-03 593.4 - 9.13D-03 5.40D-03 - d= 0,ls=0.0,diis 3 -2236.4878592288 -3.11D-03 2.66D-03 2.15D-03 594.7 - 2.95D-03 2.89D-03 - d= 0,ls=0.0,diis 4 -2236.4893097691 -1.45D-03 1.49D-04 2.27D-06 596.0 - 1.72D-04 8.69D-06 - d= 0,ls=0.0,diis 5 -2236.4893129305 -3.16D-06 1.63D-05 3.88D-08 597.3 - 1.92D-05 6.89D-08 - d= 0,ls=0.0,diis 6 -2236.4893129667 -3.62D-08 6.32D-07 1.02D-10 598.6 - 3.30D-06 4.44D-10 - - - Total DFT energy = -2236.489312966693 - One electron energy = -3112.448516026002 - Coulomb energy = 960.011015070191 - Exchange-Corr. energy = -84.051812010881 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000007694 - - Total iterative time = 7.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.788237D+01 - MO Center= 3.4D-17, 2.1D-17, 1.7D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.722697 1 As px 7 0.553864 1 As py - 8 0.396955 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.849835D+00 - MO Center= 2.6D-16, 1.5D-16, -8.9D-18, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.133218 1 As s 2 -0.488428 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.959100D+00 - MO Center= -3.8D-17, 1.0D-16, 2.0D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.810520 1 As pz 10 -0.716720 1 As py - 8 0.323414 1 As pz 7 -0.285986 1 As py - - Vector 8 Occ=1.000000D+00 E=-4.959100D+00 - MO Center= -4.3D-18, 5.4D-17, -3.2D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.810344 1 As py 11 0.700960 1 As pz - 7 0.323343 1 As py 8 0.279697 1 As pz - 9 -0.168174 1 As px - - Vector 9 Occ=1.000000D+00 E=-4.959100D+00 - MO Center= -8.8D-17, 1.4D-16, -8.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.068807 1 As px 6 0.426475 1 As px - 11 0.167322 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.613082D+00 - MO Center= 1.5D-18, -1.1D-16, 1.0D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.714594 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.613082D+00 - MO Center= -2.1D-17, -7.3D-19, -1.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.622803 1 As dxz 19 0.543464 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.613082D+00 - MO Center= 4.2D-17, -7.9D-17, 2.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.627545 1 As dxy 20 -0.539189 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.613082D+00 - MO Center= -1.7D-17, 1.0D-16, 1.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.906012 1 As dxx 21 -0.790067 1 As dyy - 20 0.151590 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-1.613082D+00 - MO Center= -1.7D-17, -7.9D-17, 3.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.984019 1 As dzz 21 -0.593393 1 As dyy - 18 -0.390626 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-5.478184D-01 - MO Center= 4.2D-15, 4.8D-15, -1.6D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.671287 1 As s 3 -0.417146 1 As s - 5 0.390668 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.164320D-01 - MO Center= -2.5D-15, 5.8D-16, -5.1D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.847381 1 As px 9 -0.328544 1 As px - 15 -0.251729 1 As px 13 0.161961 1 As py - - Vector 17 Occ=1.000000D+00 E=-2.164320D-01 - MO Center= 2.1D-15, -1.2D-15, -7.3D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.846969 1 As py 10 -0.328384 1 As py - 16 -0.251606 1 As py 12 -0.166644 1 As px - - Vector 18 Occ=1.000000D+00 E=-2.164320D-01 - MO Center= 1.4D-15, 1.6D-15, 8.5D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.860610 1 As pz 11 -0.333673 1 As pz - 17 -0.255659 1 As pz - - Vector 19 Occ=0.000000D+00 E= 1.773158D-01 - MO Center= 1.1D-12, 1.5D-12, -3.8D-13, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 2.992947 1 As s 4 -1.761709 1 As s - 24 -0.520325 1 As dxx 27 -0.520325 1 As dyy - 29 -0.520325 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.784151D-01 - MO Center= -1.3D-12, -1.3D-12, -5.0D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.919143 1 As py 15 0.908938 1 As px - 13 0.779912 1 As py 12 0.771253 1 As px - 10 -0.211407 1 As py 9 -0.209060 1 As px - - Vector 21 Occ=0.000000D+00 E= 1.784151D-01 - MO Center= 1.7D-13, -1.6D-13, -4.2D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.909457 1 As px 16 -0.890469 1 As py - 12 0.771692 1 As px 13 -0.755581 1 As py - 17 -0.228528 1 As pz 9 -0.209179 1 As px - 10 0.204812 1 As py 14 -0.193911 1 As pz - - Vector 22 Occ=0.000000D+00 E= 1.784151D-01 - MO Center= 5.1D-14, -7.0D-14, 4.8D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.272308 1 As pz 14 1.079579 1 As pz - 11 -0.292636 1 As pz 16 -0.185774 1 As py - 13 -0.157633 1 As py - - Vector 23 Occ=0.000000D+00 E= 3.278657D-01 - MO Center= -5.1D-16, -1.3D-16, -4.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.440158 1 As dxz 25 0.619696 1 As dxy - 27 -0.425084 1 As dyy 28 -0.356195 1 As dyz - 20 -0.349926 1 As dxz 29 0.230368 1 As dzz - 24 0.194716 1 As dxx 19 -0.150572 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 3.278657D-01 - MO Center= -1.7D-16, -9.3D-16, -6.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.259428 1 As dyz 25 1.145521 1 As dxy - 22 -0.306012 1 As dyz 19 -0.278336 1 As dxy - 29 0.219971 1 As dzz 24 -0.218872 1 As dxx - 26 -0.193258 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 3.278657D-01 - MO Center= -1.1D-15, -1.5D-15, 3.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.179796 1 As dxy 28 -1.093925 1 As dyz - 26 -0.527590 1 As dxz 19 -0.286664 1 As dxy - 27 0.278278 1 As dyy 22 0.265799 1 As dyz - 29 -0.224368 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 3.278657D-01 - MO Center= -1.0D-15, -8.7D-16, 1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.943914 1 As dzz 24 -0.560953 1 As dxx - 28 -0.466565 1 As dyz 26 -0.432541 1 As dxz - 27 -0.382961 1 As dyy 23 -0.229350 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 3.278657D-01 - MO Center= -1.9D-15, -1.5D-15, 8.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.799611 1 As dxx 27 -0.798734 1 As dyy - 26 -0.742608 1 As dxz 18 -0.194287 1 As dxx - 21 0.194074 1 As dyy 20 0.180437 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.119418D+00 - MO Center= -1.5D-17, -1.6D-16, 4.3D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.538825 1 As s 24 -1.837565 1 As dxx - 27 -1.837565 1 As dyy 29 -1.837565 1 As dzz - 4 0.707946 1 As s 3 -0.636617 1 As s - 2 0.174346 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.787739D+01 - MO Center= -6.8D-18, -8.5D-18, -1.1D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.755997 1 As pz 6 -0.640179 1 As px - - Vector 6 Occ=1.000000D+00 E=-6.846266D+00 - MO Center= 1.0D-16, 2.8D-16, -2.1D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.132102 1 As s 2 -0.488741 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.954602D+00 - MO Center= 6.5D-17, 5.3D-17, -5.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.958834 1 As px 6 0.382538 1 As px - 11 -0.362215 1 As pz 10 -0.356876 1 As py - - Vector 8 Occ=1.000000D+00 E=-4.954602D+00 - MO Center= -1.5D-17, 1.1D-16, 5.6D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.865986 1 As pz 9 0.488926 1 As px - 10 0.434676 1 As py 8 0.345495 1 As pz - 6 0.195063 1 As px 7 0.173419 1 As py - - Vector 9 Occ=1.000000D+00 E=-4.954602D+00 - MO Center= 2.1D-17, -3.1D-16, 6.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.928234 1 As py 11 -0.544786 1 As pz - 7 0.370330 1 As py 8 -0.217349 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.602974D+00 - MO Center= 8.1D-18, -4.8D-17, -9.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.695706 1 As dyz 20 -0.289690 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.602974D+00 - MO Center= -8.7D-17, -1.6D-17, 4.7D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.692803 1 As dxz 22 0.289094 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.602974D+00 - MO Center= 1.6D-16, -3.2D-17, -1.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.830717 1 As dxx 19 -0.786654 1 As dxy - 21 -0.675586 1 As dyy 23 -0.155131 1 As dzz - - Vector 13 Occ=1.000000D+00 E=-1.602974D+00 - MO Center= -1.5D-17, -1.4D-16, 5.4D-19, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.527396 1 As dxy 18 0.431301 1 As dxx - 21 -0.336392 1 As dyy - - Vector 14 Occ=1.000000D+00 E=-1.602974D+00 - MO Center= -4.4D-18, 1.1D-17, 5.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.976347 1 As dzz 21 -0.645428 1 As dyy - 18 -0.330920 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-4.511123D-01 - MO Center= 5.7D-15, 6.5D-15, -2.5D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.712934 1 As s 4 0.532934 1 As s - 3 -0.460117 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.517127D-01 - MO Center= -4.7D-15, -1.3D-15, 1.3D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.534980 1 As px 15 -0.403580 1 As px - 13 0.325797 1 As py 16 -0.245776 1 As py - 9 -0.225638 1 As px 14 -0.171291 1 As pz - - Vector 17 Occ=0.000000D+00 E=-1.517127D-01 - MO Center= 1.9D-15, 1.6D-15, 1.0D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.551848 1 As pz 17 -0.416305 1 As pz - 12 0.288680 1 As px 11 -0.232752 1 As pz - 15 -0.217775 1 As px 13 -0.183892 1 As py - - Vector 18 Occ=0.000000D+00 E=-1.517127D-01 - MO Center= 1.7D-15, 7.6D-17, -1.5D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.530781 1 As py 16 -0.400412 1 As py - 14 0.296330 1 As pz 12 -0.228360 1 As px - 10 -0.223867 1 As py 17 -0.223546 1 As pz - 15 0.172271 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.193683D-01 - MO Center= 1.9D-14, 2.6D-14, -7.9D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.097714 1 As s 4 -1.776823 1 As s - 24 -0.598087 1 As dxx 27 -0.598087 1 As dyy - 29 -0.598087 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.014041D-01 - MO Center= -1.7D-14, 7.8D-16, -5.7D-16, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.236111 1 As px 15 1.222838 1 As px - 9 -0.352309 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.014041D-01 - MO Center= -9.6D-16, -2.6D-14, 3.5D-15, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.225573 1 As py 16 1.212413 1 As py - 10 -0.349305 1 As py 14 -0.163786 1 As pz - 17 -0.162027 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.014041D-01 - MO Center= 2.0D-16, -1.3D-16, -1.8D-15, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.225955 1 As pz 17 1.212791 1 As pz - 11 -0.349414 1 As pz 13 0.164978 1 As py - 16 0.163206 1 As py - - Vector 23 Occ=0.000000D+00 E= 4.174508D-01 - MO Center= -1.8D-15, -1.4D-15, 1.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.297792 1 As dxz 27 0.606577 1 As dyy - 28 0.527888 1 As dyz 29 -0.429064 1 As dzz - 20 -0.304882 1 As dxz 24 -0.177513 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 4.174508D-01 - MO Center= -2.0D-15, -2.7D-15, 4.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.766447 1 As dxy 19 -0.414980 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 4.174508D-01 - MO Center= 5.3D-16, -1.3D-15, 5.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.629727 1 As dyz 26 -0.683470 1 As dxz - 22 -0.382861 1 As dyz 20 0.160563 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 4.174508D-01 - MO Center= -3.1D-16, -2.3D-15, 2.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 0.984450 1 As dxz 27 -0.806537 1 As dyy - 29 0.478586 1 As dzz 28 0.431593 1 As dyz - 24 0.327951 1 As dxx 20 -0.231270 1 As dxz - 21 0.189474 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 4.174508D-01 - MO Center= -1.7D-15, 6.3D-17, 1.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.950581 1 As dxx 29 -0.793244 1 As dzz - 18 -0.223314 1 As dxx 23 0.186352 1 As dzz - 27 -0.157337 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.165809D+00 - MO Center= -1.7D-17, -9.3D-17, -2.6D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.399101 1 As s 24 -1.815397 1 As dxx - 27 -1.815397 1 As dyy 29 -1.815397 1 As dzz - 4 0.776029 1 As s 3 -0.608989 1 As s - 2 0.178943 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 9 8 7 10 - overlap 1.000 1.000 0.931 0.765 0.745 1.000 0.949 0.745 0.796 0.981 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 15 16 18 17 19 21 - overlap 0.913 0.845 0.893 0.997 0.996 0.865 0.884 0.827 0.996 0.715 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 20 22 26 25 24 27 23 28 29 - overlap 0.709 0.937 0.739 0.725 0.696 0.758 0.703 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7576 (Exact = 3.7500) - - - Task times cpu: 8.4s wall: 8.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 B97-GGA1 (AJ Cohen, NC Handy, Chem.Phys.Lett. 316, 160 (2000) doi:10.1016/S0009-2614(99)01273-7) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 599.2 - Time prior to 1st pass: 599.2 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2236.8957771679 -2.24D+03 2.60D-02 1.66D-01 600.5 - 1.01D-02 1.44D-01 - d= 0,ls=0.0,diis 2 -2236.9264429271 -3.07D-02 8.02D-03 7.27D-03 601.8 - 9.39D-03 6.51D-03 - d= 0,ls=0.0,diis 3 -2236.9299465524 -3.50D-03 2.61D-03 2.09D-03 603.1 - 2.82D-03 2.70D-03 - d= 0,ls=0.0,diis 4 -2236.9312823143 -1.34D-03 1.15D-04 1.12D-06 604.3 - 1.41D-04 5.86D-06 - d= 0,ls=0.0,diis 5 -2236.9312841224 -1.81D-06 1.85D-05 4.08D-08 605.6 - 2.50D-05 8.65D-08 - d= 0,ls=0.0,diis 6 -2236.9312841703 -4.79D-08 7.58D-07 1.51D-10 606.9 - 2.69D-06 3.25D-10 - - - Total DFT energy = -2236.931284170284 - One electron energy = -3113.017027206864 - Coulomb energy = 960.609776002995 - Exchange-Corr. energy = -84.524032966415 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000006883 - - Total iterative time = 7.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.792093D+01 - MO Center= -1.2D-17, 1.3D-17, 1.4D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.736697 1 As py 6 -0.624007 1 As px - 8 0.233673 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.870296D+00 - MO Center= -1.5D-16, 2.8D-17, 1.2D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.135485 1 As s 2 -0.488424 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.978617D+00 - MO Center= 2.7D-16, 3.9D-17, -8.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.940914 1 As px 11 -0.503153 1 As pz - 6 0.375337 1 As px 8 -0.200711 1 As pz - 10 0.196860 1 As py - - Vector 8 Occ=1.000000D+00 E=-4.978617D+00 - MO Center= 3.8D-17, 1.7D-17, -7.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.924598 1 As pz 9 0.534493 1 As px - 8 0.368829 1 As pz 6 0.213213 1 As px - 10 -0.191494 1 As py - - Vector 9 Occ=1.000000D+00 E=-4.978617D+00 - MO Center= -7.4D-17, -4.8D-18, -4.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.049672 1 As py 7 0.418721 1 As py - 11 0.263040 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.630089D+00 - MO Center= -6.5D-17, 4.8D-17, 1.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.295628 1 As dxz 22 -1.065468 1 As dyz - 19 -0.369529 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.630089D+00 - MO Center= -3.9D-17, -5.0D-17, -3.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.332129 1 As dyz 20 1.083585 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.630089D+00 - MO Center= 1.7D-16, -1.1D-16, -3.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.642115 1 As dxy 20 0.304535 1 As dxz - 22 -0.200544 1 As dyz 18 -0.188640 1 As dxx - 21 0.154606 1 As dyy - - Vector 13 Occ=1.000000D+00 E=-1.630089D+00 - MO Center= 3.4D-17, 3.6D-17, 2.0D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.855084 1 As dxx 21 -0.826900 1 As dyy - 19 0.337782 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.630089D+00 - MO Center= -2.7D-17, 2.1D-17, 4.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.990726 1 As dzz 21 -0.525156 1 As dyy - 18 -0.465570 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-5.510461D-01 - MO Center= 6.8D-16, 4.2D-16, -2.2D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.672985 1 As s 3 -0.414241 1 As s - 5 0.374899 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.191906D-01 - MO Center= -1.6D-15, 1.4D-15, -1.6D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.865983 1 As py 10 -0.333554 1 As py - 16 -0.240036 1 As py - - Vector 17 Occ=1.000000D+00 E=-2.191906D-01 - MO Center= -8.2D-16, -5.2D-15, 1.6D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.863804 1 As pz 11 -0.332715 1 As pz - 17 -0.239432 1 As pz - - Vector 18 Occ=1.000000D+00 E=-2.191906D-01 - MO Center= 6.5D-16, 1.5D-15, 1.9D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.874777 1 As px 9 -0.336941 1 As px - 15 -0.242473 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.838312D-01 - MO Center= 2.4D-15, 4.3D-15, -2.5D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.295606 1 As pz 14 1.087677 1 As pz - 11 -0.293115 1 As pz - - Vector 20 Occ=0.000000D+00 E= 1.838312D-01 - MO Center= 4.0D-15, -1.6D-13, -2.4D-15, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.295248 1 As py 13 1.087377 1 As py - 10 -0.293034 1 As py - - Vector 21 Occ=0.000000D+00 E= 1.838312D-01 - MO Center= -2.9D-13, -7.2D-15, -3.2D-15, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.295335 1 As px 12 1.087450 1 As px - 9 -0.293054 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.861162D-01 - MO Center= 2.8D-13, 1.6D-13, 2.6D-13, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 2.969831 1 As s 4 -1.765758 1 As s - 24 -0.507785 1 As dxx 27 -0.507785 1 As dyy - 29 -0.507785 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 3.220458D-01 - MO Center= -5.8D-16, -1.1D-15, -8.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.933265 1 As dyy 25 0.697093 1 As dxy - 24 -0.512316 1 As dxx 29 -0.420949 1 As dzz - 21 -0.225098 1 As dyy 19 -0.168134 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 3.220458D-01 - MO Center= -2.9D-16, -4.7D-16, 6.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.378274 1 As dxz 25 -0.955604 1 As dxy - 20 -0.332431 1 As dxz 27 0.292291 1 As dyy - 29 -0.247521 1 As dzz 19 0.230486 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 3.220458D-01 - MO Center= 1.1D-16, -2.6D-17, 7.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -0.891640 1 As dzz 24 0.821049 1 As dxx - 26 -0.395888 1 As dxz 23 0.215058 1 As dzz - 18 -0.198032 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 3.220458D-01 - MO Center= 3.6D-15, -1.2D-15, -1.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.305886 1 As dxy 26 1.028900 1 As dxz - 24 0.322931 1 As dxx 19 -0.314971 1 As dxy - 27 -0.271535 1 As dyy 20 -0.248164 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 3.220458D-01 - MO Center= 1.0D-16, 4.5D-15, 1.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.757899 1 As dyz 22 -0.423994 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.119561D+00 - MO Center= -5.3D-17, 2.9D-16, 7.1D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.559349 1 As s 24 -1.840710 1 As dxx - 27 -1.840710 1 As dyy 29 -1.840710 1 As dzz - 4 0.697686 1 As s 3 -0.638976 1 As s - 2 0.173370 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.791573D+01 - MO Center= -4.6D-18, 4.5D-17, -6.7D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.719793 1 As pz 7 -0.651461 1 As py - 6 0.210257 1 As px - - Vector 6 Occ=1.000000D+00 E=-6.867672D+00 - MO Center= -1.4D-16, 3.0D-17, -2.0D-18, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.134010 1 As s 2 -0.488773 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.975041D+00 - MO Center= 4.6D-16, 3.4D-17, -9.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.052619 1 As px 6 0.419833 1 As px - 11 -0.239012 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.975041D+00 - MO Center= 7.0D-17, 1.2D-16, -1.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.026883 1 As py 7 0.409569 1 As py - 11 0.301512 1 As pz 9 0.183246 1 As px - - Vector 9 Occ=1.000000D+00 E=-4.975041D+00 - MO Center= 4.1D-17, 2.6D-17, -8.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.015353 1 As pz 8 0.404970 1 As pz - 10 -0.332633 1 As py 9 0.193369 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.620331D+00 - MO Center= 1.4D-17, -8.2D-18, -1.7D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.675125 1 As dyz 20 0.351116 1 As dxz - 19 -0.161870 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.620331D+00 - MO Center= -1.6D-17, -1.2D-17, 6.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.617423 1 As dxz 19 -0.426292 1 As dxy - 22 -0.383476 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.620331D+00 - MO Center= -5.2D-17, -1.3D-16, 3.1D-19, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -0.857294 1 As dyy 18 0.817454 1 As dxx - 19 -0.390748 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.620331D+00 - MO Center= -4.7D-17, -4.6D-17, -2.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.605032 1 As dxy 20 0.471087 1 As dxz - 18 0.229098 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.620331D+00 - MO Center= 7.9D-18, -1.7D-17, -1.0D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.988171 1 As dzz 18 -0.510651 1 As dxx - 21 -0.477520 1 As dyy 19 0.164220 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-4.436788D-01 - MO Center= 5.7D-16, 5.6D-16, -3.0D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.708734 1 As s 4 0.532679 1 As s - 3 -0.459554 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.446955D-01 - MO Center= 5.3D-16, -5.5D-16, 1.1D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.546909 1 As py 16 -0.413423 1 As py - 12 0.257293 1 As px 14 0.235865 1 As pz - 10 -0.230055 1 As py 15 -0.194495 1 As px - 17 -0.178297 1 As pz - - Vector 17 Occ=0.000000D+00 E=-1.446955D-01 - MO Center= 5.9D-16, -1.6D-16, 1.2D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.580931 1 As pz 17 -0.439141 1 As pz - 13 -0.281366 1 As py 11 -0.244366 1 As pz - 16 0.212692 1 As py - - Vector 18 Occ=0.000000D+00 E=-1.446955D-01 - MO Center= 1.4D-15, 2.3D-16, -4.8D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.591986 1 As px 15 -0.447498 1 As px - 9 -0.249016 1 As px 13 -0.206556 1 As py - 14 -0.166819 1 As pz 16 0.156141 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.296950D-01 - MO Center= -2.3D-15, -6.7D-16, -6.0D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.097829 1 As s 4 -1.776145 1 As s - 24 -0.598104 1 As dxx 27 -0.598104 1 As dyy - 29 -0.598104 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.066409D-01 - MO Center= -5.4D-17, -3.4D-16, 5.0D-15, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.233770 1 As pz 17 1.220004 1 As pz - 11 -0.350820 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.066409D-01 - MO Center= -7.3D-17, 1.3D-15, 1.6D-17, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.229354 1 As py 16 1.215637 1 As py - 10 -0.349565 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.066409D-01 - MO Center= 9.5D-16, -3.9D-17, -4.4D-17, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.233232 1 As px 15 1.219472 1 As px - 9 -0.350667 1 As px - - Vector 23 Occ=0.000000D+00 E= 4.227097D-01 - MO Center= -3.8D-16, 2.1D-16, -2.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.975926 1 As dyy 29 -0.685743 1 As dzz - 24 -0.290183 1 As dxx 25 -0.257917 1 As dxy - 21 -0.226819 1 As dyy 26 -0.186871 1 As dxz - 23 0.159376 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 4.227097D-01 - MO Center= -4.9D-16, -9.1D-18, -6.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.427994 1 As dxy 24 -0.600112 1 As dxx - 29 0.343953 1 As dzz 19 -0.331886 1 As dxy - 27 0.256159 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 4.227097D-01 - MO Center= -5.3D-16, -1.9D-17, 8.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.947240 1 As dxy 24 0.714520 1 As dxx - 26 -0.567447 1 As dxz 29 -0.569403 1 As dzz - 28 -0.446780 1 As dyz 19 -0.220152 1 As dxy - 18 -0.166065 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 4.227097D-01 - MO Center= -2.6D-16, 7.0D-17, 3.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.658516 1 As dxz 20 -0.385463 1 As dxz - 28 -0.319884 1 As dyz 25 0.267680 1 As dxy - 29 -0.249624 1 As dzz 24 0.193582 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 4.227097D-01 - MO Center= -2.0D-16, -1.3D-16, 1.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.676330 1 As dyz 22 -0.389603 1 As dyz - 29 -0.261578 1 As dzz 25 0.236439 1 As dxy - 24 0.226162 1 As dxx 26 0.151230 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.168976D+00 - MO Center= 7.1D-17, 3.3D-17, 8.3D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.399970 1 As s 24 -1.815408 1 As dxx - 27 -1.815408 1 As dyy 29 -1.815408 1 As dzz - 4 0.775931 1 As s 3 -0.609485 1 As s - 2 0.178664 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 9 8 11 - overlap 1.000 1.000 0.810 0.904 0.815 1.000 0.923 0.939 0.970 0.900 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 13 12 14 15 16 17 18 20 21 - overlap 0.886 0.889 0.908 0.989 0.996 0.879 0.939 0.913 0.979 0.973 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 23 26 25 26 27 28 29 - overlap 0.975 0.995 0.814 0.707 0.736 0.689 0.952 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7580 (Exact = 3.7500) - - - Task times cpu: 8.3s wall: 8.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.21984700 Hartree-Fock Exchange - 1.00000000 B98 (HL Schmider, AD Becke, J.Chem.Phys. 108, 9624 (1998) doi:10.1063/1.476438) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 607.5 - Time prior to 1st pass: 607.5 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.3479121615 -2.24D+03 1.88D-02 7.99D-02 608.8 - 4.92D-03 6.06D-02 - d= 0,ls=0.0,diis 2 -2235.3691365290 -2.12D-02 3.78D-03 2.09D-03 610.1 - 4.46D-03 2.05D-03 - d= 0,ls=0.0,diis 3 -2235.3704897728 -1.35D-03 1.23D-03 4.56D-04 611.4 - 6.90D-04 4.30D-04 - d= 0,ls=0.0,diis 4 -2235.3707129177 -2.23D-04 8.77D-05 9.69D-07 612.7 - 2.10D-04 2.17D-06 - d= 0,ls=0.0,diis 5 -2235.3707141597 -1.24D-06 4.33D-06 8.05D-09 614.0 - 3.21D-05 3.21D-08 - d= 0,ls=0.0,diis 6 -2235.3707141795 -1.99D-08 2.52D-07 2.28D-11 615.3 - 7.34D-07 1.90D-11 - - - Total DFT energy = -2235.370714179526 - One electron energy = -3111.634171187703 - Coulomb energy = 959.153352541195 - Exchange-Corr. energy = -82.889895533017 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000009245 - - Total iterative time = 7.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.830139D+01 - MO Center= 1.7D-17, -6.8D-17, 1.7D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.884608 1 As py 6 -0.320225 1 As px - 8 -0.317600 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.093704D+00 - MO Center= -1.2D-16, 7.0D-18, -5.8D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.133796 1 As s 2 -0.488179 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.146579D+00 - MO Center= -8.2D-17, -5.8D-17, 4.5D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.060143 1 As pz 8 0.423826 1 As pz - 9 0.180275 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.146579D+00 - MO Center= 5.1D-17, -3.1D-18, -1.2D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.016111 1 As px 6 0.406222 1 As px - 10 0.355165 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.146579D+00 - MO Center= -9.7D-17, 2.3D-16, -9.7D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.015017 1 As py 7 0.405785 1 As py - 9 -0.331437 1 As px 11 0.186333 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.708237D+00 - MO Center= 5.6D-17, -2.6D-18, -4.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.862907 1 As dxx 23 -0.849497 1 As dzz - - Vector 11 Occ=1.000000D+00 E=-1.708237D+00 - MO Center= 1.2D-16, -7.9D-17, -1.7D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.987911 1 As dyy 23 -0.506682 1 As dzz - 18 -0.481229 1 As dxx - - Vector 12 Occ=1.000000D+00 E=-1.708237D+00 - MO Center= 7.7D-18, 1.0D-17, 1.9D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.708908 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.708237D+00 - MO Center= 5.8D-17, -8.1D-17, 5.8D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.711676 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.708237D+00 - MO Center= 1.4D-18, 1.0D-16, -4.2D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.715216 1 As dyz - - Vector 15 Occ=1.000000D+00 E=-6.092569D-01 - MO Center= 7.6D-16, 6.7D-16, -6.5D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.647996 1 As s 3 -0.409703 1 As s - 5 0.408936 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.529727D-01 - MO Center= -1.9D-15, 1.1D-15, 8.2D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.699317 1 As px 14 -0.462224 1 As pz - 9 -0.274231 1 As px 15 -0.233432 1 As px - 11 0.181257 1 As pz 17 0.154290 1 As pz - - Vector 17 Occ=1.000000D+00 E=-2.529727D-01 - MO Center= -6.1D-17, 2.8D-16, -4.4D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.704617 1 As pz 12 0.464803 1 As px - 11 -0.276309 1 As pz 17 -0.235201 1 As pz - 9 -0.182268 1 As px 15 -0.155151 1 As px - - Vector 18 Occ=1.000000D+00 E=-2.529727D-01 - MO Center= 1.3D-15, 1.8D-15, -8.4D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.838244 1 As py 10 -0.328710 1 As py - 16 -0.279806 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.922931D-01 - MO Center= 5.0D-13, 9.2D-13, -1.0D-12, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.088292 1 As s 4 -1.746641 1 As s - 24 -0.573350 1 As dxx 27 -0.573350 1 As dyy - 29 -0.573350 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.927636D-01 - MO Center= -8.2D-13, -1.2D-13, 8.0D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.914133 1 As px 17 -0.896604 1 As pz - 12 0.790388 1 As px 14 -0.775232 1 As pz - 9 -0.216290 1 As px 11 0.212142 1 As pz - - Vector 21 Occ=0.000000D+00 E= 1.927636D-01 - MO Center= -1.3D-13, -1.9D-13, -1.6D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.879821 1 As py 13 0.760721 1 As py - 17 0.735129 1 As pz 14 0.635615 1 As pz - 15 0.586906 1 As px 12 0.507458 1 As px - 10 -0.208171 1 As py 11 -0.173936 1 As pz - - Vector 22 Occ=0.000000D+00 E= 1.927636D-01 - MO Center= 4.5D-13, -6.0D-13, 3.6D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.930297 1 As py 13 0.804364 1 As py - 15 -0.691996 1 As px 12 -0.598322 1 As px - 17 -0.560933 1 As pz 14 -0.485000 1 As pz - 10 -0.220114 1 As py 9 0.163731 1 As px - - Vector 23 Occ=0.000000D+00 E= 3.705402D-01 - MO Center= 7.8D-16, -5.4D-16, 2.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.953277 1 As dxx 29 -0.719862 1 As dzz - 25 -0.402867 1 As dxy 18 -0.233058 1 As dxx - 27 -0.233414 1 As dyy 23 0.175993 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 3.705402D-01 - MO Center= -6.1D-16, -2.6D-16, 3.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.699388 1 As dxy 19 -0.415469 1 As dxy - 26 -0.256160 1 As dxz 24 0.239594 1 As dxx - - Vector 25 Occ=0.000000D+00 E= 3.705402D-01 - MO Center= -9.4D-17, 1.9D-17, 1.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.748839 1 As dxz 20 -0.427559 1 As dxz - 25 0.234393 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 3.705402D-01 - MO Center= 2.8D-16, -1.9D-15, -6.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.983999 1 As dyy 29 -0.716005 1 As dzz - 24 -0.267993 1 As dxx 21 -0.240569 1 As dyy - 23 0.175050 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 3.705402D-01 - MO Center= -1.6D-17, -3.5D-16, 6.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.768122 1 As dyz 22 -0.432273 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.180607D+00 - MO Center= -3.7D-17, -3.3D-17, -1.1D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.458284 1 As s 24 -1.824496 1 As dxx - 27 -1.824496 1 As dyy 29 -1.824496 1 As dzz - 4 0.767166 1 As s 3 -0.621466 1 As s - 2 0.180868 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.829539D+01 - MO Center= -4.3D-17, 3.7D-17, -2.5D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.662814 1 As py 6 0.602724 1 As px - 8 0.428177 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.086938D+00 - MO Center= -1.3D-16, -5.1D-17, -1.4D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.132722 1 As s 2 -0.488393 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.137861D+00 - MO Center= -1.4D-17, 1.9D-16, 1.6D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.705591 1 As px 11 0.636113 1 As pz - 10 0.522700 1 As py 6 0.282069 1 As px - 8 0.254294 1 As pz 7 0.208956 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.137861D+00 - MO Center= 1.1D-16, -7.6D-17, 3.0D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.936665 1 As py 9 -0.503995 1 As px - 7 0.374444 1 As py 11 -0.210624 1 As pz - 6 -0.201478 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.137861D+00 - MO Center= 7.4D-17, 6.4D-17, -4.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.852474 1 As pz 9 -0.651034 1 As px - 8 0.340787 1 As pz 6 -0.260259 1 As px - 10 -0.158612 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.698425D+00 - MO Center= -9.7D-18, -1.1D-17, -5.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.887799 1 As dzz 21 0.828000 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-1.698425D+00 - MO Center= 1.1D-16, -4.1D-17, -2.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.987154 1 As dxx 21 -0.546636 1 As dyy - 23 -0.440518 1 As dzz - - Vector 12 Occ=1.000000D+00 E=-1.698425D+00 - MO Center= -7.5D-17, 1.2D-17, 6.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.690284 1 As dxz 19 0.307617 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.698425D+00 - MO Center= -1.0D-16, -4.4D-17, 1.7D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.688389 1 As dxy 20 -0.302436 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-1.698425D+00 - MO Center= -1.6D-18, 2.1D-17, 6.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.717995 1 As dyz - - Vector 15 Occ=1.000000D+00 E=-4.929989D-01 - MO Center= 2.6D-16, 5.8D-16, -5.2D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.584917 1 As s 5 0.572584 1 As s - 3 -0.440683 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.153161D-01 - MO Center= 1.0D-15, 6.1D-16, -2.1D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.498971 1 As px 13 -0.469545 1 As py - 15 -0.330624 1 As px 16 0.311126 1 As py - 9 -0.208092 1 As px 10 0.195820 1 As py - - Vector 17 Occ=0.000000D+00 E=-1.153161D-01 - MO Center= -7.1D-16, -5.4D-16, 9.4D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.467293 1 As pz 13 -0.365572 1 As py - 12 -0.342695 1 As px 17 -0.309634 1 As pz - 16 0.242232 1 As py 15 0.227074 1 As px - 11 -0.194882 1 As pz 10 0.152459 1 As py - - Vector 18 Occ=0.000000D+00 E=-1.153161D-01 - MO Center= -2.6D-16, -4.1D-16, -1.2D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.501080 1 As pz 13 0.339604 1 As py - 17 -0.332022 1 As pz 12 0.320989 1 As px - 16 -0.225026 1 As py 15 -0.212691 1 As px - 11 -0.208972 1 As pz - - Vector 19 Occ=0.000000D+00 E= 1.909246D-01 - MO Center= 2.1D-14, 2.0D-14, 4.0D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.108589 1 As s 4 -1.761977 1 As s - 24 -0.593919 1 As dxx 27 -0.593919 1 As dyy - 29 -0.593919 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.431298D-01 - MO Center= 3.6D-16, -3.9D-16, 6.3D-16, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.944478 1 As pz 14 0.929283 1 As pz - 16 -0.674138 1 As py 13 -0.663293 1 As py - 15 0.430973 1 As px 12 0.424040 1 As px - 11 -0.264220 1 As pz 10 0.188591 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.431298D-01 - MO Center= -1.2D-14, 1.2D-15, 6.3D-15, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.089548 1 As px 12 1.072019 1 As px - 17 -0.576787 1 As pz 14 -0.567508 1 As pz - 9 -0.304803 1 As px 11 0.161357 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.431298D-01 - MO Center= -7.6D-15, -2.0D-14, -1.1D-14, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.032151 1 As py 13 1.015545 1 As py - 17 0.554542 1 As pz 14 0.545621 1 As pz - 15 0.399234 1 As px 12 0.392811 1 As px - 10 -0.288746 1 As py 11 -0.155134 1 As pz - - Vector 23 Occ=0.000000D+00 E= 4.533241D-01 - MO Center= 5.6D-16, 4.9D-16, -4.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.459988 1 As dxy 28 -0.964402 1 As dyz - 19 -0.346234 1 As dxy 22 0.228707 1 As dyz - 26 -0.193462 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 4.533241D-01 - MO Center= -7.1D-16, 7.6D-17, 4.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.757823 1 As dxz 20 -0.416865 1 As dxz - 25 0.185381 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 4.533241D-01 - MO Center= 2.7D-17, -1.0D-16, -6.5D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.467064 1 As dyz 25 0.975957 1 As dxy - 22 -0.347912 1 As dyz 19 -0.231447 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 4.533241D-01 - MO Center= -1.2D-16, -1.6D-16, 2.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.993358 1 As dxx 29 -0.694955 1 As dzz - 27 -0.298403 1 As dyy 18 -0.235573 1 As dxx - 23 0.164808 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 4.533241D-01 - MO Center= -1.7D-16, -1.3D-15, 3.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.968969 1 As dyy 29 -0.744873 1 As dzz - 21 -0.229790 1 As dyy 24 -0.224096 1 As dxx - 28 -0.184251 1 As dyz 23 0.176646 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.226911D+00 - MO Center= -3.7D-16, -2.7D-16, -3.5D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.416830 1 As s 24 -1.818676 1 As dxx - 27 -1.818676 1 As dyy 29 -1.818676 1 As dzz - 4 0.780425 1 As s 3 -0.609065 1 As s - 2 0.181081 1 As s 18 -0.150360 1 As dxx - 21 -0.150360 1 As dyy 23 -0.150360 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 9 9 8 11 - overlap 1.000 1.000 0.779 0.799 0.928 1.000 0.687 0.703 0.918 0.835 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 13 14 15 17 18 16 19 21 - overlap 0.841 0.983 0.988 0.998 0.999 0.843 0.864 0.748 0.999 0.931 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 20 26 23 24 27 25 28 29 - overlap 0.963 0.904 0.961 0.804 0.996 0.992 0.816 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7519 (Exact = 3.7500) - - - Task times cpu: 8.3s wall: 8.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.42000000 Hartree-Fock Exchange - 1.00000000 BB1K (Y Zhao, BJ Lynch, DG Truhlar, J.Phys.Chem. A 108, 2715 (2004) doi:10.1021/jp049908s) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 615.9 - Time prior to 1st pass: 615.9 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.6261452991 -2.24D+03 1.65D-02 4.26D-02 617.1 - 4.29D-03 2.41D-02 - d= 0,ls=0.0,diis 2 -2235.6454306733 -1.93D-02 2.33D-03 1.70D-03 618.4 - 2.62D-03 1.37D-03 - d= 0,ls=0.0,diis 3 -2235.6462632802 -8.33D-04 6.67D-04 1.34D-04 619.7 - 3.61D-04 1.32D-04 - d= 0,ls=0.0,diis 4 -2235.6463233827 -6.01D-05 9.44D-05 7.98D-07 620.9 - 1.88D-04 1.90D-06 - d= 0,ls=0.0,diis 5 -2235.6463253266 -1.94D-06 1.01D-05 6.82D-09 622.2 - 2.68D-05 3.82D-08 - d= 0,ls=0.0,diis 6 -2235.6463253566 -3.00D-08 6.67D-07 8.15D-11 623.5 - 3.24D-07 6.80D-12 - - - Total DFT energy = -2235.646325356611 - One electron energy = -3111.920028048826 - Coulomb energy = 959.457118726215 - Exchange-Corr. energy = -83.183416034000 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000009695 - - Total iterative time = 7.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.879710D+01 - MO Center= 5.6D-17, 2.0D-17, 7.2D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.751556 1 As pz 6 0.606129 1 As px - 7 0.232093 1 As py - - Vector 6 Occ=1.000000D+00 E=-7.348138D+00 - MO Center= -5.0D-17, -5.2D-17, -2.2D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.144903 1 As s 2 -0.486957 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.352570D+00 - MO Center= -1.1D-16, -4.1D-17, 3.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.052694 1 As pz 8 0.420681 1 As pz - 9 0.255096 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.352570D+00 - MO Center= 5.0D-17, 1.4D-16, -4.7D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.044039 1 As px 6 0.417222 1 As px - 11 -0.259933 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.352570D+00 - MO Center= -8.4D-17, -2.6D-16, -8.7D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.074573 1 As py 7 0.429424 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.825187D+00 - MO Center= 8.6D-18, 1.5D-16, 3.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.685570 1 As dyz 19 -0.271708 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.825187D+00 - MO Center= 1.8D-16, -5.3D-19, 2.4D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.707049 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.825187D+00 - MO Center= 1.7D-16, -1.7D-16, 3.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.688340 1 As dxy 22 0.280912 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.825187D+00 - MO Center= -3.2D-17, 5.0D-17, -1.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.985369 1 As dzz 18 -0.565740 1 As dxx - 21 -0.419629 1 As dyy - - Vector 14 Occ=1.000000D+00 E=-1.825187D+00 - MO Center= -3.2D-17, 5.1D-17, -1.8D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.896667 1 As dyy 18 -0.810878 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-6.600352D-01 - MO Center= 7.3D-16, -1.0D-15, 2.1D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.637875 1 As s 5 0.422373 1 As s - 3 -0.407165 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.820208D-01 - MO Center= 5.6D-17, -4.3D-16, -3.7D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.828559 1 As pz 11 -0.324480 1 As pz - 17 -0.285177 1 As pz - - Vector 17 Occ=1.000000D+00 E=-2.820208D-01 - MO Center= 2.5D-16, -8.2D-18, 2.3D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.727838 1 As py 12 0.412137 1 As px - 10 -0.285035 1 As py 16 -0.250510 1 As py - 9 -0.161401 1 As px - - Vector 18 Occ=1.000000D+00 E=-2.820208D-01 - MO Center= -4.8D-16, 9.3D-16, 6.7D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.718835 1 As px 13 -0.415818 1 As py - 9 -0.281510 1 As px 15 -0.247412 1 As px - 10 0.162842 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.103965D-01 - MO Center= 5.3D-14, -1.2D-13, 6.6D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.130364 1 As s 4 -1.739375 1 As s - 24 -0.597078 1 As dxx 27 -0.597078 1 As dyy - 29 -0.597078 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.133544D-01 - MO Center= 2.0D-14, 5.9D-14, -9.0D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.058495 1 As pz 14 0.919901 1 As pz - 16 -0.692146 1 As py 13 -0.601519 1 As py - 11 -0.251446 1 As pz 15 -0.235850 1 As px - 12 -0.204969 1 As px 10 0.164419 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.133544D-01 - MO Center= -3.8D-14, -1.0D-14, -1.5D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.158374 1 As px 12 1.006702 1 As px - 17 0.463381 1 As pz 14 0.402708 1 As pz - 16 0.313927 1 As py 9 -0.275172 1 As px - 13 0.272823 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.133544D-01 - MO Center= -3.6D-14, 7.3D-14, 4.0D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.038021 1 As py 13 0.902107 1 As py - 17 0.565658 1 As pz 15 -0.507589 1 As px - 14 0.491593 1 As pz 12 -0.441128 1 As px - 10 -0.246582 1 As py - - Vector 23 Occ=0.000000D+00 E= 4.073449D-01 - MO Center= 2.4D-16, 7.7D-19, -7.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.759703 1 As dxz 20 -0.425518 1 As dxz - 28 -0.171097 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 4.073449D-01 - MO Center= -8.3D-17, 1.4D-16, -1.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.018387 1 As dzz 24 -0.573561 1 As dxx - 27 -0.444826 1 As dyy 23 -0.246259 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 4.073449D-01 - MO Center= -3.1D-16, 2.1D-17, -2.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 -0.917825 1 As dyy 24 0.843919 1 As dxx - 21 0.221942 1 As dyy 18 -0.204070 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 4.073449D-01 - MO Center= 5.1D-17, 5.6D-16, -1.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.760121 1 As dyz 22 -0.425619 1 As dyz - 26 0.170820 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 4.073449D-01 - MO Center= 1.6D-16, 4.4D-16, 2.3D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.766742 1 As dxy 19 -0.427220 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.228685D+00 - MO Center= 1.5D-16, -1.5D-16, 7.0D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.419906 1 As s 24 -1.817665 1 As dxx - 27 -1.817665 1 As dyy 29 -1.817665 1 As dzz - 4 0.791655 1 As s 3 -0.615104 1 As s - 2 0.182235 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.879046D+01 - MO Center= -2.6D-17, 6.1D-17, -1.4D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.859237 1 As py 6 -0.481860 1 As px - - Vector 6 Occ=1.000000D+00 E=-7.338567D+00 - MO Center= 9.5D-17, 3.6D-18, -5.7D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.144058 1 As s 2 -0.487045 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.340002D+00 - MO Center= -3.6D-16, 7.9D-17, -5.0D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.976036 1 As px 11 0.445331 1 As pz - 6 0.390067 1 As px 8 0.177974 1 As pz - 10 0.159054 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.340002D+00 - MO Center= 5.1D-17, -6.3D-17, -3.8D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.911681 1 As py 11 -0.576218 1 As pz - 7 0.364348 1 As py 8 -0.230282 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.340002D+00 - MO Center= -6.5D-17, -3.2D-17, 1.3D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.803689 1 As pz 10 0.565512 1 As py - 9 -0.458850 1 As px 8 0.321190 1 As pz - 7 0.226004 1 As py 6 -0.183377 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.814231D+00 - MO Center= -9.3D-18, 5.2D-17, -2.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.694301 1 As dyz 20 -0.298611 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.814231D+00 - MO Center= -1.0D-16, -1.3D-17, 4.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.686352 1 As dxz 22 0.297955 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.814231D+00 - MO Center= 4.8D-17, -2.7D-17, 2.2D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.716685 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.814231D+00 - MO Center= -6.6D-18, 6.1D-17, -6.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.909051 1 As dzz 21 -0.799633 1 As dyy - - Vector 14 Occ=1.000000D+00 E=-1.814231D+00 - MO Center= 1.5D-16, 2.1D-17, 7.3D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.984225 1 As dxx 21 -0.587668 1 As dyy - 23 -0.396558 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-5.234608D-01 - MO Center= 8.2D-16, -9.3D-16, 1.8D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.625354 1 As s 5 0.486728 1 As s - 3 -0.427160 1 As s - - Vector 16 Occ=0.000000D+00 E=-7.672394D-02 - MO Center= 2.4D-16, -7.0D-16, 1.8D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.654234 1 As pz 17 -0.447678 1 As pz - 11 -0.273571 1 As pz 13 -0.170796 1 As py - - Vector 17 Occ=0.000000D+00 E=-7.672394D-02 - MO Center= -2.5D-16, -6.9D-16, -9.9D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.606962 1 As px 15 -0.415331 1 As px - 13 0.284219 1 As py 9 -0.253804 1 As px - 16 -0.194485 1 As py - - Vector 18 Occ=0.000000D+00 E=-7.672394D-02 - MO Center= 1.2D-16, 4.5D-16, 6.2D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.589564 1 As py 16 -0.403426 1 As py - 12 -0.297977 1 As px 10 -0.246529 1 As py - 15 0.203900 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.473339D-01 - MO Center= 3.1D-14, -3.1D-14, -3.7D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.162252 1 As s 4 -1.735227 1 As s - 24 -0.616710 1 As dxx 27 -0.616710 1 As dyy - 29 -0.616710 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.620038D-01 - MO Center= 1.5D-15, 4.4D-15, 3.8D-14, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.225272 1 As pz 14 1.213610 1 As pz - 11 -0.345262 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.620038D-01 - MO Center= -9.5D-15, -6.4D-15, 1.1D-15, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.016979 1 As px 12 1.007299 1 As px - 16 0.689419 1 As py 13 0.682857 1 As py - 9 -0.286569 1 As px 10 -0.194267 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.620038D-01 - MO Center= -2.3D-14, 3.3D-14, -3.0D-15, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.014069 1 As py 13 1.004417 1 As py - 15 -0.698229 1 As px 12 -0.691584 1 As px - 10 -0.285749 1 As py 9 0.196750 1 As px - - Vector 23 Occ=0.000000D+00 E= 4.974271D-01 - MO Center= -3.3D-17, 3.2D-16, 1.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.983436 1 As dzz 27 -0.709563 1 As dyy - 24 -0.273873 1 As dxx 23 -0.231003 1 As dzz - 28 0.181357 1 As dyz 21 0.166672 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 4.974271D-01 - MO Center= -4.4D-16, 2.6D-16, -6.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.981819 1 As dxx 27 -0.731264 1 As dyy - 29 -0.250554 1 As dzz 18 -0.230624 1 As dxx - 21 0.171770 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 4.974271D-01 - MO Center= -3.6D-17, 7.1D-16, 1.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.530810 1 As dxy 28 -0.855405 1 As dyz - 19 -0.359579 1 As dxy 26 0.207753 1 As dxz - 22 0.200930 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 4.974271D-01 - MO Center= -2.8D-16, 4.4D-16, -5.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.536361 1 As dyz 25 0.861831 1 As dxy - 22 -0.360882 1 As dyz 19 -0.202439 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 4.974271D-01 - MO Center= -3.0D-16, -1.2D-17, 5.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.754570 1 As dxz 20 -0.412138 1 As dxz - 25 -0.197870 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.272720D+00 - MO Center= -4.2D-17, 9.1D-17, 4.0D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.383802 1 As s 24 -1.812624 1 As dxx - 27 -1.812624 1 As dyy 29 -1.812624 1 As dzz - 4 0.805228 1 As s 3 -0.602919 1 As s - 2 0.182933 1 As s 18 -0.152906 1 As dxx - 21 -0.152906 1 As dyy 23 -0.152906 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 7 8 10 - overlap 1.000 1.000 0.808 0.604 0.796 1.000 0.603 0.750 0.837 0.952 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 0.969 0.985 0.877 0.876 1.000 0.949 0.807 0.773 1.000 0.740 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 27 23 24 26 25 28 29 - overlap 0.835 0.845 0.985 0.944 0.944 0.874 0.871 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 8.2s wall: 8.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.50000000 Hartree-Fock Exchange - 1.00000000 BECKEHANDH (AD Becke, J.Chem.Phys. 98, 1372 (1993) doi:10.1063/1.464304) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 624.1 - Time prior to 1st pass: 624.1 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2232.8597244668 -2.23D+03 1.40D-02 8.74D-02 625.2 - 3.95D-03 7.21D-02 - d= 0,ls=0.0,diis 2 -2232.8763084939 -1.66D-02 1.66D-03 1.12D-03 626.3 - 2.37D-03 7.55D-04 - d= 0,ls=0.0,diis 3 -2232.8768173370 -5.09D-04 5.78D-04 9.39D-05 627.4 - 2.92D-04 9.17D-05 - d= 0,ls=0.0,diis 4 -2232.8768619610 -4.46D-05 1.03D-04 1.16D-06 628.5 - 1.88D-04 2.09D-06 - d= 0,ls=0.0,diis 5 -2232.8768641343 -2.17D-06 1.24D-05 1.04D-08 629.6 - 2.90D-05 5.37D-08 - d= 0,ls=0.0,diis 6 -2232.8768641749 -4.06D-08 1.02D-06 2.17D-10 630.7 - 4.38D-07 1.93D-11 - - - Total DFT energy = -2232.876864174943 - One electron energy = -3111.453851423053 - Coulomb energy = 958.968039125909 - Exchange-Corr. energy = -80.391051877799 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000010640 - - Total iterative time = 6.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.896326D+01 - MO Center= 1.5D-17, 1.5D-17, -1.3D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.710035 1 As px 8 -0.622180 1 As pz - 7 0.307074 1 As py - - Vector 6 Occ=1.000000D+00 E=-7.434387D+00 - MO Center= 2.0D-16, 3.6D-17, -9.5D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.147172 1 As s 2 -0.486955 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.423053D+00 - MO Center= -1.5D-16, 1.2D-16, 3.7D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.023834 1 As px 6 0.409754 1 As px - 11 -0.296565 1 As pz 10 0.196685 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.423053D+00 - MO Center= -8.4D-17, 1.7D-16, 3.8D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.740654 1 As py 11 -0.710702 1 As pz - 9 -0.348147 1 As px 7 0.296421 1 As py - 8 -0.284434 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.423053D+00 - MO Center= -1.4D-17, -1.4D-16, 3.3D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.766563 1 As py 11 0.762773 1 As pz - 7 0.306790 1 As py 8 0.305274 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.860909D+00 - MO Center= -2.2D-17, -5.7D-17, -7.3D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.893595 1 As dyy 18 -0.795350 1 As dxx - 20 0.191338 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.860909D+00 - MO Center= -2.2D-18, 5.3D-17, -4.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.708022 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.860909D+00 - MO Center= 1.4D-16, -8.6D-18, 1.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.696253 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.860909D+00 - MO Center= 3.5D-17, 4.5D-18, -5.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.692273 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-1.860909D+00 - MO Center= 6.4D-17, 3.2D-17, -1.5D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.970761 1 As dzz 18 -0.588006 1 As dxx - 21 -0.382755 1 As dyy 19 -0.209373 1 As dxy - 20 -0.182183 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-6.845842D-01 - MO Center= -3.5D-17, 1.5D-15, -1.0D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.623401 1 As s 5 0.439833 1 As s - 3 -0.412515 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.950360D-01 - MO Center= -2.1D-15, -3.2D-16, -7.2D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.792515 1 As px 9 -0.312790 1 As px - 15 -0.289915 1 As px 14 0.212900 1 As pz - - Vector 17 Occ=1.000000D+00 E=-2.950360D-01 - MO Center= 1.3D-16, -2.3D-15, 2.4D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.613501 1 As py 14 -0.548709 1 As pz - 10 -0.242137 1 As py 16 -0.224429 1 As py - 11 0.216565 1 As pz 17 0.200727 1 As pz - - Vector 18 Occ=1.000000D+00 E=-2.950360D-01 - MO Center= -1.1D-16, -2.4D-16, -7.0D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.579941 1 As pz 13 0.544998 1 As py - 11 -0.228891 1 As pz 12 -0.222229 1 As px - 10 -0.215100 1 As py 17 -0.212152 1 As pz - 16 -0.199369 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.181189D-01 - MO Center= 2.0D-14, 1.7D-13, -8.4D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.149459 1 As s 4 -1.737325 1 As s - 24 -0.609187 1 As dxx 27 -0.609187 1 As dyy - 29 -0.609187 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.227957D-01 - MO Center= -3.5D-14, -2.3D-15, 2.2D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.277891 1 As px 12 1.122169 1 As px - 9 -0.308579 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.227957D-01 - MO Center= 6.1D-15, -1.3D-13, -3.8D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.230371 1 As py 13 1.080440 1 As py - 17 0.360105 1 As pz 14 0.316223 1 As pz - 10 -0.297104 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.227957D-01 - MO Center= 9.9D-15, -3.4D-14, 1.2D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.229072 1 As pz 14 1.079300 1 As pz - 16 -0.354802 1 As py 13 -0.311566 1 As py - 11 -0.296791 1 As pz - - Vector 23 Occ=0.000000D+00 E= 4.299270D-01 - MO Center= -1.6D-17, 6.0D-16, -5.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.757863 1 As dyz 22 -0.427053 1 As dyz - 25 0.177823 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 4.299270D-01 - MO Center= -2.9D-16, -8.6D-18, 4.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.686271 1 As dxz 20 -0.409660 1 As dxz - 25 -0.276709 1 As dxy 27 0.259617 1 As dyy - 29 -0.163463 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 4.299270D-01 - MO Center= 1.1D-16, -3.8D-16, -9.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.734159 1 As dxy 19 -0.421294 1 As dxy - 26 0.273126 1 As dxz 28 -0.188562 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 4.299270D-01 - MO Center= 1.3D-16, -6.6D-16, 3.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.964981 1 As dyy 29 -0.661138 1 As dzz - 26 -0.452603 1 As dxz 24 -0.303843 1 As dxx - 21 -0.234431 1 As dyy 23 0.160616 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 4.299270D-01 - MO Center= -2.2D-18, 2.3D-17, 1.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.968709 1 As dxx 29 -0.758799 1 As dzz - 18 -0.235337 1 As dxx 27 -0.209909 1 As dyy - 23 0.184341 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.262143D+00 - MO Center= -4.0D-17, -5.8D-17, 1.4D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.402249 1 As s 24 -1.815061 1 As dxx - 27 -1.815061 1 As dyy 29 -1.815061 1 As dzz - 4 0.805890 1 As s 3 -0.608819 1 As s - 2 0.184615 1 As s 18 -0.153153 1 As dxx - 21 -0.153153 1 As dyy 23 -0.153153 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.895615D+01 - MO Center= -6.3D-17, 2.2D-17, -7.9D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.812977 1 As pz 6 0.569211 1 As px - - Vector 6 Occ=1.000000D+00 E=-7.423100D+00 - MO Center= -8.6D-17, 6.9D-17, -1.8D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.146559 1 As s 2 -0.487185 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.407996D+00 - MO Center= 1.4D-16, -5.6D-17, -1.7D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.018658 1 As px 6 0.407691 1 As px - 11 -0.364838 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.407996D+00 - MO Center= 2.5D-17, -1.4D-16, -1.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.969858 1 As py 11 -0.473512 1 As pz - 7 0.388160 1 As py 8 -0.189511 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.407996D+00 - MO Center= 1.6D-16, -5.7D-17, -8.9D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.904573 1 As pz 10 0.479736 1 As py - 8 0.362032 1 As pz 9 0.356614 1 As px - 7 0.192002 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.848083D+00 - MO Center= 4.6D-18, 4.9D-17, -4.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.715486 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.848083D+00 - MO Center= 5.6D-17, 1.2D-17, -2.1D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.957285 1 As dxx 21 -0.700515 1 As dyy - 23 -0.256771 1 As dzz - - Vector 12 Occ=1.000000D+00 E=-1.848083D+00 - MO Center= 5.1D-18, -4.4D-17, 9.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.938984 1 As dzz 21 -0.686576 1 As dyy - 19 -0.355944 1 As dxy 18 -0.252408 1 As dxx - - Vector 13 Occ=1.000000D+00 E=-1.848083D+00 - MO Center= -6.2D-17, 1.2D-17, -5.9D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.571424 1 As dxz 19 -0.681547 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.848083D+00 - MO Center= -1.7D-16, 1.6D-16, 2.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.538178 1 As dxy 20 0.699761 1 As dxz - 23 0.173607 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-5.180277D-01 - MO Center= -2.4D-16, 1.7D-15, -5.5D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.624157 1 As s 5 0.498933 1 As s - 3 -0.430344 1 As s - - Vector 16 Occ=0.000000D+00 E=-4.939039D-02 - MO Center= 4.5D-16, 5.0D-16, 4.5D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.438724 1 As pz 12 0.377033 1 As px - 17 -0.355491 1 As pz 15 -0.305504 1 As px - 13 -0.247303 1 As py 16 0.200386 1 As py - 11 -0.188152 1 As pz 9 -0.161695 1 As px - - Vector 17 Occ=0.000000D+00 E=-4.939039D-02 - MO Center= 1.4D-16, 8.9D-16, -4.8D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.501660 1 As px 15 -0.406487 1 As px - 14 -0.354430 1 As pz 17 0.287188 1 As pz - 9 -0.215143 1 As px 11 0.152001 1 As pz - - Vector 18 Occ=0.000000D+00 E=-4.939039D-02 - MO Center= 9.1D-17, 6.9D-16, 4.6D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.562249 1 As py 16 -0.455581 1 As py - 14 0.278734 1 As pz 10 -0.241127 1 As py - 17 -0.225854 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.638673D-01 - MO Center= 9.2D-15, 5.9D-14, -1.8D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.202116 1 As s 4 -1.724563 1 As s - 24 -0.638817 1 As dxx 27 -0.638817 1 As dyy - 29 -0.638817 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.770247D-01 - MO Center= 1.2D-14, -5.7D-14, 5.8D-15, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.216935 1 As py 16 1.185862 1 As py - 10 -0.350133 1 As py 12 -0.246646 1 As px - 15 -0.240348 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.770247D-01 - MO Center= -2.1D-14, -4.3D-15, -4.6D-16, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.222211 1 As px 15 1.191003 1 As px - 9 -0.351651 1 As px 13 0.250189 1 As py - 16 0.243801 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.770247D-01 - MO Center= -5.0D-16, 1.2D-15, 1.3D-14, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.241439 1 As pz 17 1.209740 1 As pz - 11 -0.357184 1 As pz - - Vector 23 Occ=0.000000D+00 E= 5.368572D-01 - MO Center= -1.0D-16, -3.6D-16, 3.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.274237 1 As dxz 25 -0.613931 1 As dxy - 28 0.534270 1 As dyz 27 -0.528612 1 As dyy - 29 0.302495 1 As dzz 20 -0.298593 1 As dxz - 24 0.226117 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 5.368572D-01 - MO Center= 4.0D-16, -1.4D-15, 4.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.662958 1 As dyz 26 -0.541408 1 As dxz - 22 -0.389683 1 As dyz 25 0.262313 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 5.368572D-01 - MO Center= -4.2D-16, -3.8D-16, -7.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.224938 1 As dxy 26 1.047647 1 As dxz - 27 0.404843 1 As dyy 19 -0.287041 1 As dxy - 29 -0.278153 1 As dzz 20 -0.245496 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 5.368572D-01 - MO Center= 1.3D-16, -7.8D-16, 2.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.087167 1 As dxy 27 -0.753293 1 As dyy - 29 0.516013 1 As dzz 26 -0.326179 1 As dxz - 19 -0.254757 1 As dxy 28 -0.248588 1 As dyz - 24 0.237280 1 As dxx 21 0.176520 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 5.368572D-01 - MO Center= 3.3D-17, 2.8D-17, 5.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.958719 1 As dxx 29 -0.779897 1 As dzz - 18 -0.224658 1 As dxx 23 0.182754 1 As dzz - 27 -0.178822 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.309459D+00 - MO Center= -2.0D-16, -1.1D-16, 3.5D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.346297 1 As s 24 -1.805999 1 As dxx - 27 -1.805999 1 As dyy 29 -1.805999 1 As dzz - 4 0.825850 1 As s 3 -0.596852 1 As s - 2 0.185194 1 As s 18 -0.154892 1 As dxx - 21 -0.154892 1 As dyy 23 -0.154892 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 8 9 11 - overlap 1.000 1.000 0.877 0.882 0.995 1.000 0.968 0.928 0.922 0.930 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 14 13 12 15 16 16 18 19 21 - overlap 0.997 0.934 0.920 0.919 1.000 0.699 0.693 0.869 1.000 0.974 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 20 22 24 23 25 23 27 28 29 - overlap 0.904 0.911 0.936 0.601 0.770 0.686 0.994 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7506 (Exact = 3.7500) - - - Task times cpu: 7.3s wall: 7.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.50000000 Hartree-Fock Exchange - 1.00000000 BHLYP (BHANDHLYP, Gaussian inc.) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 631.4 - Time prior to 1st pass: 631.4 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.3101356509 -2.24D+03 1.51D-02 3.77D-02 632.5 - 3.89D-03 2.02D-02 - d= 0,ls=0.0,diis 2 -2235.3280758841 -1.79D-02 1.76D-03 1.34D-03 633.7 - 2.49D-03 1.06D-03 - d= 0,ls=0.0,diis 3 -2235.3287100067 -6.34D-04 5.78D-04 8.84D-05 634.9 - 3.13D-04 8.76D-05 - d= 0,ls=0.0,diis 4 -2235.3287532848 -4.33D-05 9.81D-05 1.07D-06 636.0 - 1.77D-04 1.96D-06 - d= 0,ls=0.0,diis 5 -2235.3287552035 -1.92D-06 8.64D-06 5.11D-09 637.2 - 1.83D-05 2.49D-08 - d= 0,ls=0.0,diis 6 -2235.3287552216 -1.80D-08 6.46D-07 7.83D-11 638.4 - 2.51D-07 7.15D-12 - - - Total DFT energy = -2235.328755221564 - One electron energy = -3111.737059648575 - Coulomb energy = 959.266917873124 - Exchange-Corr. energy = -82.858613446113 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000010101 - - Total iterative time = 7.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.901076D+01 - MO Center= 4.9D-18, -2.9D-17, 2.8D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.722543 1 As py 8 -0.633557 1 As pz - 6 -0.249801 1 As px - - Vector 6 Occ=1.000000D+00 E=-7.461189D+00 - MO Center= -1.0D-16, -1.1D-16, -2.2D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.145711 1 As s 2 -0.486989 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.442208D+00 - MO Center= -1.2D-16, 7.0D-18, -1.9D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.802601 1 As pz 10 -0.714048 1 As py - 8 0.320945 1 As pz 7 -0.285535 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.442208D+00 - MO Center= 2.0D-16, 7.8D-17, -5.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.070081 1 As px 6 0.427906 1 As px - 11 -0.173051 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.442208D+00 - MO Center= 8.8D-17, -6.4D-17, 3.5D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.815571 1 As py 11 0.708228 1 As pz - 7 0.326132 1 As py 8 0.283207 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.871858D+00 - MO Center= 7.5D-19, -9.5D-17, -4.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.711701 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.871858D+00 - MO Center= -7.6D-17, 8.1D-18, 7.5D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.981324 1 As dxx 23 -0.582420 1 As dzz - 21 -0.398904 1 As dyy - - Vector 12 Occ=1.000000D+00 E=-1.871858D+00 - MO Center= -1.9D-16, 3.8D-17, 1.5D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.658285 1 As dxz 19 0.399034 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.871858D+00 - MO Center= 2.4D-18, -5.0D-17, 1.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.907084 1 As dyy 23 -0.795076 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.871858D+00 - MO Center= 1.7D-17, 4.7D-17, -9.1D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.664795 1 As dxy 20 -0.401492 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-6.857527D-01 - MO Center= -2.5D-16, 4.4D-16, -2.5D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.632408 1 As s 5 0.434307 1 As s - 3 -0.410546 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.937702D-01 - MO Center= 2.1D-15, -2.1D-16, 5.6D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.826329 1 As px 9 -0.324622 1 As px - 15 -0.292122 1 As px - - Vector 17 Occ=1.000000D+00 E=-2.937702D-01 - MO Center= -4.8D-16, 5.1D-16, -4.5D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.743103 1 As py 14 0.372090 1 As pz - 10 -0.291926 1 As py 16 -0.262700 1 As py - - Vector 18 Occ=1.000000D+00 E=-2.937702D-01 - MO Center= -4.4D-16, -8.6D-16, 2.4D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.737909 1 As pz 13 -0.376393 1 As py - 11 -0.289886 1 As pz 17 -0.260864 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.218116D-01 - MO Center= -1.7D-13, 1.4D-13, -3.0D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.147602 1 As s 4 -1.735650 1 As s - 24 -0.607215 1 As dxx 27 -0.607215 1 As dyy - 29 -0.607215 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.241661D-01 - MO Center= -3.3D-14, 1.9D-14, 3.7D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.900323 1 As pz 14 0.785989 1 As pz - 15 -0.787987 1 As px 12 -0.687919 1 As px - 16 0.469161 1 As py 13 0.409581 1 As py - 11 -0.215319 1 As pz 9 0.188453 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.241661D-01 - MO Center= 2.3D-13, -1.1D-13, 2.6D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.914423 1 As pz 15 0.821352 1 As px - 14 0.798299 1 As pz 12 0.717047 1 As px - 16 -0.375269 1 As py 13 -0.327612 1 As py - 11 -0.218692 1 As pz 9 -0.196433 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.241661D-01 - MO Center= -2.9D-14, -5.5D-14, 3.5D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.136080 1 As py 13 0.991807 1 As py - 15 0.596719 1 As px 12 0.520940 1 As px - 10 -0.271703 1 As py - - Vector 23 Occ=0.000000D+00 E= 4.321776D-01 - MO Center= -8.9D-17, -9.7D-16, -3.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.761026 1 As dyz 22 -0.425967 1 As dyz - 26 0.158817 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 4.321776D-01 - MO Center= 9.0D-16, -2.4D-17, -7.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.701016 1 As dxz 20 -0.411452 1 As dxz - 25 -0.218340 1 As dxy 29 -0.216274 1 As dzz - 24 0.189640 1 As dxx - - Vector 25 Occ=0.000000D+00 E= 4.321776D-01 - MO Center= 3.8D-16, -4.5D-17, -5.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.743900 1 As dxy 19 -0.421825 1 As dxy - 26 0.169158 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 4.321776D-01 - MO Center= -4.1D-16, 1.9D-17, -4.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.935621 1 As dxx 29 -0.737257 1 As dzz - 26 -0.408247 1 As dxz 18 -0.226313 1 As dxx - 27 -0.198364 1 As dyy 25 -0.196678 1 As dxy - 23 0.178332 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 4.321776D-01 - MO Center= -2.8D-16, -1.7D-17, 1.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 1.000677 1 As dyy 29 -0.665258 1 As dzz - 24 -0.335419 1 As dxx 21 -0.242050 1 As dyy - 23 0.160916 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.261445D+00 - MO Center= 7.3D-17, -1.7D-16, 1.8D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.405001 1 As s 24 -1.815939 1 As dxx - 27 -1.815939 1 As dyy 29 -1.815939 1 As dzz - 4 0.803315 1 As s 3 -0.605940 1 As s - 2 0.183654 1 As s 18 -0.153859 1 As dxx - 21 -0.153859 1 As dyy 23 -0.153859 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.900360D+01 - MO Center= 2.2D-17, -1.9D-17, -5.1D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.855382 1 As pz 6 -0.406746 1 As px - 7 0.297845 1 As py - - Vector 6 Occ=1.000000D+00 E=-7.449956D+00 - MO Center= -2.2D-17, 2.7D-17, -2.0D-18, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.144555 1 As s 2 -0.487167 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.427552D+00 - MO Center= -1.5D-17, -1.1D-16, -8.0D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.954238 1 As py 9 -0.451759 1 As px - 7 0.381603 1 As py 11 0.247654 1 As pz - 6 -0.180660 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.427552D+00 - MO Center= -5.6D-17, 3.0D-17, 6.0D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.876076 1 As pz 9 0.634917 1 As px - 8 0.350346 1 As pz 6 0.253905 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.427552D+00 - MO Center= -3.9D-17, -6.8D-17, 5.6D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.754177 1 As px 11 -0.589192 1 As pz - 10 0.509959 1 As py 6 0.301598 1 As px - 8 -0.235620 1 As pz 7 0.203934 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.860689D+00 - MO Center= 1.7D-16, -3.3D-17, -3.9D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.362618 1 As dyz 18 -0.517667 1 As dxx - 21 0.498769 1 As dyy 20 -0.215093 1 As dxz - 19 -0.152084 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.860689D+00 - MO Center= 1.3D-17, 5.0D-17, -9.7D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.010167 1 As dyz 18 0.695225 1 As dxx - 21 -0.691508 1 As dyy - - Vector 12 Occ=1.000000D+00 E=-1.860689D+00 - MO Center= -7.2D-17, -6.7D-17, -7.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.353349 1 As dxz 19 0.784827 1 As dxy - 23 -0.381025 1 As dzz 22 0.271082 1 As dyz - 21 0.221344 1 As dyy 18 0.159681 1 As dxx - - Vector 13 Occ=1.000000D+00 E=-1.860689D+00 - MO Center= 4.4D-17, -2.5D-17, -8.4D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.917088 1 As dzz 20 0.578874 1 As dxz - 18 -0.458209 1 As dxx 21 -0.458879 1 As dyy - 19 0.307160 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.860689D+00 - MO Center= 5.2D-17, -1.2D-16, 7.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.489116 1 As dxy 20 -0.860253 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-5.394576D-01 - MO Center= -8.7D-17, 1.5D-16, 7.4D-18, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.620271 1 As s 5 0.499428 1 As s - 3 -0.425842 1 As s - - Vector 16 Occ=0.000000D+00 E=-7.160382D-02 - MO Center= -1.4D-15, 3.1D-16, -5.5D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.600790 1 As px 15 -0.480677 1 As px - 9 -0.256910 1 As px 14 0.198450 1 As pz - 17 -0.158775 1 As pz - - Vector 17 Occ=0.000000D+00 E=-7.160382D-02 - MO Center= -2.3D-16, 2.5D-16, -7.4D-18, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.489012 1 As py 16 -0.391247 1 As py - 14 -0.380035 1 As pz 17 0.304057 1 As pz - 10 -0.209111 1 As py 11 0.162511 1 As pz - - Vector 18 Occ=0.000000D+00 E=-7.160382D-02 - MO Center= -9.4D-17, 4.6D-16, -3.9D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.465345 1 As pz 13 0.401494 1 As py - 17 -0.372312 1 As pz 16 -0.321226 1 As py - 11 -0.198991 1 As pz 10 -0.171687 1 As py - 12 -0.150371 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.426396D-01 - MO Center= 1.1D-15, -5.6D-15, 1.5D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.200789 1 As s 4 -1.726624 1 As s - 24 -0.638506 1 As dxx 27 -0.638506 1 As dyy - 29 -0.638506 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.591371D-01 - MO Center= -8.7D-16, -2.9D-17, -1.8D-16, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.243772 1 As px 15 1.215265 1 As px - 9 -0.357247 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.591371D-01 - MO Center= -2.1D-16, 8.9D-15, -3.4D-15, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.164084 1 As py 16 1.137403 1 As py - 14 -0.443735 1 As pz 17 -0.433564 1 As pz - 10 -0.334359 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.591371D-01 - MO Center= 6.4D-16, -4.1D-15, -1.0D-14, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.162781 1 As pz 17 1.136130 1 As pz - 13 0.441974 1 As py 16 0.431844 1 As py - 11 -0.333984 1 As pz - - Vector 23 Occ=0.000000D+00 E= 5.132061D-01 - MO Center= 6.2D-16, -4.4D-16, -4.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.940744 1 As dyz 24 -0.743672 1 As dxx - 27 0.626364 1 As dyy 25 0.571495 1 As dxy - 22 -0.220826 1 As dyz 18 0.174566 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 5.132061D-01 - MO Center= 2.3D-16, -3.9D-16, 5.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.442229 1 As dxz 25 -0.845697 1 As dxy - 20 -0.338542 1 As dxz 24 -0.284242 1 As dxx - 28 -0.263892 1 As dyz 27 0.217685 1 As dyy - 19 0.198515 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 5.132061D-01 - MO Center= 4.0D-16, 3.3D-16, 2.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.190098 1 As dxy 26 1.024038 1 As dxz - 24 0.395791 1 As dxx 28 0.347670 1 As dyz - 27 -0.334160 1 As dyy 19 -0.279358 1 As dxy - 20 -0.240378 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 5.132061D-01 - MO Center= 5.5D-17, -2.3D-16, 1.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.003902 1 As dzz 27 -0.582475 1 As dyy - 24 -0.421427 1 As dxx 23 -0.235651 1 As dzz - 28 -0.235065 1 As dyz 25 0.155681 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 5.132061D-01 - MO Center= 1.2D-16, 5.2D-16, 6.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.413973 1 As dyz 25 -0.804802 1 As dxy - 27 -0.390774 1 As dyy 22 -0.331909 1 As dyz - 24 0.274353 1 As dxx 19 0.188915 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.289535D+00 - MO Center= -3.1D-17, 3.2D-17, -3.7D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.347898 1 As s 24 -1.806588 1 As dxx - 27 -1.806588 1 As dyy 29 -1.806588 1 As dzz - 4 0.828524 1 As s 3 -0.593295 1 As s - 2 0.185282 1 As s 18 -0.156835 1 As dxx - 21 -0.156835 1 As dyy 23 -0.156835 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 8 9 7 10 - overlap 1.000 1.000 0.821 0.850 0.951 1.000 0.633 0.784 0.775 0.775 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 22 - overlap 0.642 0.895 0.766 0.957 1.000 0.890 0.865 0.847 1.000 0.807 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 20 21 27 24 25 26 26 28 29 - overlap 0.652 0.826 0.791 0.815 0.764 0.663 0.707 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 7.6s wall: 7.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 BOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 639.0 - Time prior to 1st pass: 639.0 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.3336716088 -2.24D+03 2.04D-02 9.64D-02 640.2 - 7.16D-03 8.01D-02 - d= 0,ls=0.0,diis 2 -2235.3527937959 -1.91D-02 8.60D-03 4.24D-03 641.4 - 4.23D-03 1.83D-03 - d= 0,ls=0.0,diis 3 -2235.3554408408 -2.65D-03 2.50D-03 1.47D-03 642.5 - 1.20D-03 9.54D-04 - d= 0,ls=0.0,diis 4 -2235.3562498552 -8.09D-04 1.36D-04 2.99D-06 643.7 - 6.46D-05 2.32D-06 - d= 0,ls=0.0,diis 5 -2235.3562516458 -1.79D-06 1.35D-06 1.82D-10 644.9 - 2.86D-06 4.31D-10 - d= 0,ls=0.0,diis 6 -2235.3562516462 -3.51D-10 1.48D-07 1.91D-12 646.1 - 7.03D-08 4.35D-13 - - - Total DFT energy = -2235.356251646158 - One electron energy = -3110.991385416231 - Coulomb energy = 958.472208956958 - Exchange-Corr. energy = -82.837075186886 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000010755 - - Total iterative time = 7.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.770907D+01 - MO Center= 5.6D-17, 6.6D-17, -7.4D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.777007 1 As px 7 0.599423 1 As py - 8 -0.152153 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.792925D+00 - MO Center= -3.1D-16, -2.6D-16, 2.7D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.127406 1 As s 2 -0.488443 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.899976D+00 - MO Center= -3.6D-17, -8.7D-17, -1.6D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.072858 1 As pz 8 0.428652 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.899976D+00 - MO Center= 4.1D-17, 7.6D-17, -1.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.034930 1 As px 6 0.413498 1 As px - 10 -0.283918 1 As py - - Vector 9 Occ=1.000000D+00 E=-4.899976D+00 - MO Center= 9.6D-19, 5.0D-16, -9.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.045339 1 As py 7 0.417657 1 As py - 9 0.283087 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.557289D+00 - MO Center= 1.7D-17, 4.1D-18, -7.6D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -0.808538 1 As dyy 18 0.770427 1 As dxx - 20 -0.631448 1 As dxz 19 -0.202188 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.557289D+00 - MO Center= 1.3D-16, 8.2D-18, 8.3D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.574574 1 As dxz 21 -0.342488 1 As dyy - 18 0.307684 1 As dxx 19 0.184394 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.557289D+00 - MO Center= -5.0D-18, 8.2D-17, 6.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.700545 1 As dyz 19 -0.204924 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.557289D+00 - MO Center= -8.8D-17, -5.8D-16, 6.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.680159 1 As dxy 20 -0.244428 1 As dxz - 22 0.211831 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-1.557289D+00 - MO Center= 3.4D-17, -4.1D-17, -8.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.988561 1 As dzz 18 -0.535916 1 As dxx - 21 -0.452645 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-5.334698D-01 - MO Center= -1.1D-15, -1.1D-15, 4.9D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.659666 1 As s 5 0.429900 1 As s - 3 -0.420622 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.055475D-01 - MO Center= -3.7D-16, -2.5D-16, 1.8D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.640463 1 As px 14 -0.502480 1 As pz - 9 -0.253748 1 As px 15 -0.235968 1 As px - 11 0.199080 1 As pz 17 0.185131 1 As pz - - Vector 17 Occ=1.000000D+00 E=-2.055475D-01 - MO Center= -5.9D-17, -5.6D-15, -4.2D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.804190 1 As py 10 -0.318616 1 As py - 16 -0.296291 1 As py 12 -0.182376 1 As px - - Vector 18 Occ=1.000000D+00 E=-2.055475D-01 - MO Center= -1.4D-16, 6.0D-16, -1.9D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.653832 1 As pz 12 0.486738 1 As px - 11 -0.259045 1 As pz 17 -0.240894 1 As pz - 9 -0.192843 1 As px 15 -0.179331 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.587434D-01 - MO Center= -1.8D-13, -1.2D-13, 2.8D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.070018 1 As s 4 -1.748187 1 As s - 24 -0.562978 1 As dxx 27 -0.562978 1 As dyy - 29 -0.562978 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.646036D-01 - MO Center= 1.9D-13, 3.4D-14, 1.2D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.260207 1 As px 12 1.108006 1 As px - 9 -0.305850 1 As px 16 0.227420 1 As py - 13 0.199954 1 As py - - Vector 21 Occ=0.000000D+00 E= 1.646036D-01 - MO Center= -1.4D-14, 7.2D-14, 1.6D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.230759 1 As py 13 1.082114 1 As py - 10 -0.298703 1 As py 17 0.272187 1 As pz - 14 0.239313 1 As pz 15 -0.239058 1 As px - 12 -0.210185 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.646036D-01 - MO Center= 1.2D-15, 1.3D-14, -5.6D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.251302 1 As pz 14 1.100176 1 As pz - 11 -0.303688 1 As pz 16 -0.281982 1 As py - 13 -0.247926 1 As py - - Vector 23 Occ=0.000000D+00 E= 3.454717D-01 - MO Center= 4.1D-15, 3.6D-15, 2.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.884695 1 As dxx 27 -0.881408 1 As dyy - 18 -0.219701 1 As dxx 21 0.218884 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 3.454717D-01 - MO Center= 6.6D-16, -2.5D-17, 1.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.756362 1 As dxz 20 -0.436166 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 3.454717D-01 - MO Center= -1.9D-15, 2.0D-15, -1.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.012223 1 As dzz 27 -0.514104 1 As dyy - 24 -0.498119 1 As dxx 23 -0.251370 1 As dzz - 26 -0.176375 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 3.454717D-01 - MO Center= -9.8D-16, 1.7D-15, 1.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.722617 1 As dxy 19 -0.427786 1 As dxy - 28 -0.370957 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 3.454717D-01 - MO Center= 6.3D-18, 2.4D-16, -3.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.725893 1 As dyz 22 -0.428599 1 As dyz - 25 0.376540 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.122568D+00 - MO Center= 5.2D-16, 3.3D-16, -3.8D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.469975 1 As s 24 -1.826205 1 As dxx - 27 -1.826205 1 As dyy 29 -1.826205 1 As dzz - 4 0.746942 1 As s 3 -0.629662 1 As s - 2 0.178405 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.770493D+01 - MO Center= 2.4D-17, 2.8D-17, 1.2D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.874124 1 As py 8 0.461873 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.787116D+00 - MO Center= 3.2D-17, -2.8D-17, -1.8D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.127302 1 As s 2 -0.488617 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.893383D+00 - MO Center= -1.0D-16, 2.2D-17, 3.9D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.004227 1 As pz 8 0.401188 1 As pz - 10 -0.346642 1 As py 9 -0.214542 1 As px - - Vector 8 Occ=1.000000D+00 E=-4.893383D+00 - MO Center= 1.3D-16, 5.4D-17, 1.1D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.012743 1 As px 6 0.404590 1 As px - 10 -0.376206 1 As py 7 -0.150294 1 As py - - Vector 9 Occ=1.000000D+00 E=-4.893383D+00 - MO Center= 4.1D-18, -2.7D-17, 1.7D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.955494 1 As py 11 0.398380 1 As pz - 7 0.381719 1 As py 9 0.320913 1 As px - 8 0.159153 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.547343D+00 - MO Center= -5.2D-17, -5.6D-17, -1.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.909288 1 As dyy 18 -0.794361 1 As dxx - - Vector 11 Occ=1.000000D+00 E=-1.547343D+00 - MO Center= -2.2D-17, 2.4D-18, -1.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.715732 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.547343D+00 - MO Center= 2.3D-18, 3.9D-17, -6.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.706645 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.547343D+00 - MO Center= -7.0D-17, 3.2D-17, -1.0D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.977107 1 As dzz 18 -0.590559 1 As dxx - 21 -0.386548 1 As dyy 19 -0.171910 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.547343D+00 - MO Center= -1.0D-16, -5.2D-17, -2.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.702807 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-4.638293D-01 - MO Center= -6.2D-16, -7.8D-16, 5.6D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.646291 1 As s 5 0.492349 1 As s - 3 -0.437838 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.393539D-01 - MO Center= -9.3D-16, 6.4D-16, -9.9D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.512695 1 As py 14 -0.434388 1 As pz - 12 -0.384043 1 As px 16 -0.238824 1 As py - 10 -0.206440 1 As py 17 0.202347 1 As pz - 15 0.178895 1 As px 11 0.174909 1 As pz - 9 0.154637 1 As px - - Vector 17 Occ=0.000000D+00 E=-1.393539D-01 - MO Center= 1.1D-15, -1.8D-15, -1.6D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.598543 1 As pz 12 -0.464043 1 As px - 17 -0.278814 1 As pz 11 -0.241007 1 As pz - 15 0.216161 1 As px 9 0.186850 1 As px - 13 0.159524 1 As py - - Vector 18 Occ=0.000000D+00 E=-1.393539D-01 - MO Center= 1.3D-16, 1.7D-16, 1.6D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.557435 1 As py 12 0.486017 1 As px - 16 -0.259665 1 As py 14 0.228235 1 As pz - 15 -0.226397 1 As px 10 -0.224455 1 As py - 9 -0.195698 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.993824D-01 - MO Center= -3.1D-13, -2.3D-13, 9.6D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.086464 1 As s 4 -1.747429 1 As s - 24 -0.574375 1 As dxx 27 -0.574375 1 As dyy - 29 -0.574375 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.034420D-01 - MO Center= 2.6D-13, -4.3D-14, -9.0D-14, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.187594 1 As px 12 1.089542 1 As px - 17 -0.400977 1 As pz 14 -0.367871 1 As pz - 9 -0.304167 1 As px 16 -0.192891 1 As py - 13 -0.176965 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.034420D-01 - MO Center= 4.4D-14, 5.3D-14, 1.1D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.060821 1 As pz 14 0.973236 1 As pz - 16 0.533942 1 As py 13 0.489858 1 As py - 15 0.444898 1 As px 12 0.408165 1 As px - 11 -0.271698 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.034420D-01 - MO Center= -1.5D-15, 2.2D-13, -1.1D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.134050 1 As py 13 1.040419 1 As py - 17 -0.567666 1 As pz 14 -0.520798 1 As pz - 10 -0.290453 1 As py - - Vector 23 Occ=0.000000D+00 E= 4.177024D-01 - MO Center= 6.8D-16, 8.2D-16, -1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.107293 1 As dyz 25 -1.001339 1 As dxy - 26 0.922435 1 As dxz 22 -0.268990 1 As dyz - 19 0.243251 1 As dxy 20 -0.224083 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 4.177024D-01 - MO Center= 7.3D-16, 7.4D-16, 2.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.843027 1 As dxx 27 -0.838684 1 As dyy - 26 0.528234 1 As dxz 18 -0.204793 1 As dxx - 21 0.203738 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 4.177024D-01 - MO Center= 5.5D-16, 1.4D-16, -3.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.017103 1 As dzz 27 -0.513932 1 As dyy - 24 -0.503170 1 As dxx 23 -0.247080 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 4.177024D-01 - MO Center= -1.3D-16, 1.6D-16, -1.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.453578 1 As dxy 28 0.814578 1 As dyz - 26 0.571574 1 As dxz 19 -0.353111 1 As dxy - 22 -0.197882 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 4.177024D-01 - MO Center= -1.0D-15, 3.3D-16, 1.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.292569 1 As dxz 28 -1.095444 1 As dyz - 20 -0.313998 1 As dxz 22 0.266111 1 As dyz - 24 -0.266234 1 As dxx 27 0.231005 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.168336D+00 - MO Center= 5.7D-16, 3.4D-16, -1.6D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.448486 1 As s 24 -1.823288 1 As dxx - 27 -1.823288 1 As dyy 29 -1.823288 1 As dzz - 4 0.750751 1 As s 3 -0.622825 1 As s - 2 0.177819 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 8 9 10 - overlap 1.000 1.000 0.812 0.901 0.726 1.000 0.941 0.995 0.937 0.934 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 17 16 18 19 20 - overlap 0.931 0.996 0.983 0.990 1.000 0.903 0.768 0.714 1.000 0.873 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 21 24 27 25 23 26 28 29 - overlap 0.763 0.715 0.964 0.763 0.986 0.697 0.636 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7503 (Exact = 3.7500) - - - Task times cpu: 7.7s wall: 7.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.42800000 Hartree-Fock Exchange - 1.00000000 MPW1K (BJ Lynch, PL Fast, M Harris, DG Truhlar, J.Phys.Chem. A 104, 4811 (2000) doi:10.1021/jp000497z) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 646.7 - Time prior to 1st pass: 646.7 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.4723389063 -2.24D+03 1.59D-02 4.23D-02 647.9 - 4.51D-03 2.43D-02 - d= 0,ls=0.0,diis 2 -2235.4917126056 -1.94D-02 2.02D-03 1.59D-03 649.2 - 2.28D-03 1.04D-03 - d= 0,ls=0.0,diis 3 -2235.4923595052 -6.47D-04 5.95D-04 1.09D-04 650.4 - 2.96D-04 1.13D-04 - d= 0,ls=0.0,diis 4 -2235.4924073413 -4.78D-05 8.32D-05 9.04D-07 651.7 - 1.33D-04 1.38D-06 - d= 0,ls=0.0,diis 5 -2235.4924086801 -1.34D-06 8.14D-06 4.92D-09 652.9 - 1.78D-05 2.54D-08 - d= 0,ls=0.0,diis 6 -2235.4924086983 -1.82D-08 5.79D-07 7.09D-11 654.2 - 3.48D-07 1.02D-11 - - - Total DFT energy = -2235.492408698306 - One electron energy = -3111.865573675771 - Coulomb energy = 959.399841898922 - Exchange-Corr. energy = -83.026676921458 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000009776 - - Total iterative time = 7.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.882361D+01 - MO Center= -4.7D-17, 2.5D-17, -1.1D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.877205 1 As px 8 -0.386393 1 As pz - 7 -0.259081 1 As py - - Vector 6 Occ=1.000000D+00 E=-7.378600D+00 - MO Center= -2.9D-16, -3.0D-17, 2.7D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.145357 1 As s 2 -0.487058 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.375624D+00 - MO Center= 1.2D-16, -1.1D-17, -2.3D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.002829 1 As pz 8 0.400954 1 As pz - 9 0.364368 1 As px 10 0.193138 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.375624D+00 - MO Center= -1.1D-17, -6.6D-17, -1.6D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.029387 1 As py 7 0.411572 1 As py - 9 -0.331743 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.375624D+00 - MO Center= 5.6D-16, 1.5D-16, 7.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.965875 1 As px 11 -0.405001 1 As pz - 6 0.386179 1 As px 10 0.280698 1 As py - 8 -0.161929 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.834879D+00 - MO Center= -3.9D-18, -1.9D-17, 7.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.711964 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.834879D+00 - MO Center= 1.6D-17, -3.4D-17, -1.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.459065 1 As dxy 20 0.813377 1 As dxz - 18 -0.218904 1 As dxx 21 0.169294 1 As dyy - - Vector 12 Occ=1.000000D+00 E=-1.834879D+00 - MO Center= -3.1D-16, -1.1D-16, 3.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.949323 1 As dxx 21 -0.516208 1 As dyy - 19 0.480644 1 As dxy 23 -0.433115 1 As dzz - - Vector 13 Occ=1.000000D+00 E=-1.834879D+00 - MO Center= 1.3D-16, -2.3D-17, 4.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.502684 1 As dxz 19 -0.762901 1 As dxy - 18 0.173700 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.834879D+00 - MO Center= -5.0D-18, 7.9D-18, -5.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.884156 1 As dzz 21 0.826154 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-6.754462D-01 - MO Center= 5.1D-16, 1.6D-16, 4.7D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.629522 1 As s 5 0.424543 1 As s - 3 -0.408449 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.942190D-01 - MO Center= -5.9D-16, -6.3D-16, -1.4D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.716422 1 As pz 13 -0.422105 1 As py - 11 -0.280992 1 As pz 17 -0.247919 1 As pz - 10 0.165556 1 As py - - Vector 17 Occ=1.000000D+00 E=-2.942190D-01 - MO Center= -1.2D-16, -1.4D-17, 2.1D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.829165 1 As px 9 -0.325212 1 As px - 15 -0.286934 1 As px - - Vector 18 Occ=1.000000D+00 E=-2.942190D-01 - MO Center= 5.5D-16, 3.2D-15, 1.6D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.723031 1 As py 14 0.417465 1 As pz - 10 -0.283585 1 As py 16 -0.250206 1 As py - 11 -0.163737 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.072966D-01 - MO Center= -3.1D-14, 7.9D-14, -2.1D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.125620 1 As s 4 -1.742147 1 As s - 24 -0.595393 1 As dxx 27 -0.595393 1 As dyy - 29 -0.595393 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.117113D-01 - MO Center= 3.5D-15, -8.4D-14, 4.0D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.283683 1 As py 13 1.116621 1 As py - 10 -0.305516 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.117113D-01 - MO Center= 2.7D-14, 1.2D-15, 7.5D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.284464 1 As px 12 1.117301 1 As px - 9 -0.305702 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.117113D-01 - MO Center= -4.6D-16, 7.1D-16, 1.5D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.284261 1 As pz 14 1.117123 1 As pz - 11 -0.305653 1 As pz - - Vector 23 Occ=0.000000D+00 E= 4.028969D-01 - MO Center= -2.0D-17, 1.2D-16, -3.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.689149 1 As dyz 26 0.480287 1 As dxz - 22 -0.409932 1 As dyz 25 0.193626 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 4.028969D-01 - MO Center= 2.1D-16, 2.8D-16, -6.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.698224 1 As dxy 19 -0.412134 1 As dxy - 26 -0.272443 1 As dxz 24 0.221793 1 As dxx - 27 -0.167478 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 4.028969D-01 - MO Center= 9.0D-16, 7.8D-17, -1.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.933593 1 As dxx 29 -0.697608 1 As dzz - 25 -0.379751 1 As dxy 26 -0.347383 1 As dxz - 27 -0.235985 1 As dyy 18 -0.226569 1 As dxx - 28 0.188720 1 As dyz 23 0.169299 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 4.028969D-01 - MO Center= 5.9D-16, -1.6D-16, -1.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.637838 1 As dxz 28 -0.476382 1 As dyz - 20 -0.397480 1 As dxz 24 0.222528 1 As dxx - 29 -0.216382 1 As dzz 25 0.161790 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 4.028969D-01 - MO Center= 1.6D-16, 5.0D-16, 3.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.978241 1 As dyy 29 -0.711543 1 As dzz - 24 -0.266698 1 As dxx 21 -0.237405 1 As dyy - 25 0.191158 1 As dxy 23 0.172681 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.233040D+00 - MO Center= -1.1D-16, -1.2D-16, -5.4D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.424990 1 As s 24 -1.819005 1 As dxx - 27 -1.819005 1 As dyy 29 -1.819005 1 As dzz - 4 0.793204 1 As s 3 -0.611499 1 As s - 2 0.182990 1 As s 18 -0.152166 1 As dxx - 21 -0.152166 1 As dyy 23 -0.152166 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.881703D+01 - MO Center= -1.3D-17, 3.2D-17, 8.8D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.945017 1 As py 8 0.303546 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.368383D+00 - MO Center= -4.0D-17, 1.4D-16, -9.8D-18, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.144570 1 As s 2 -0.487264 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.362111D+00 - MO Center= -4.3D-19, 3.8D-17, 8.1D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.067934 1 As pz 8 0.426991 1 As pz - 10 -0.183138 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.362111D+00 - MO Center= -2.7D-17, -1.9D-16, 1.3D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.067365 1 As py 7 0.426763 1 As py - 11 0.185391 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.362111D+00 - MO Center= 1.3D-16, -6.7D-17, 5.5D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.082272 1 As px 6 0.432724 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.823179D+00 - MO Center= 2.2D-17, 1.4D-17, -5.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.533813 1 As dyz 19 -0.662034 1 As dxy - 18 -0.236586 1 As dxx - - Vector 11 Occ=1.000000D+00 E=-1.823179D+00 - MO Center= 2.5D-17, 2.7D-17, -6.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.961117 1 As dxx 21 -0.508936 1 As dyy - 23 -0.452182 1 As dzz 22 0.348658 1 As dyz - 19 -0.229919 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.823179D+00 - MO Center= -9.5D-17, 1.2D-18, -4.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.519549 1 As dxy 22 0.671477 1 As dyz - 20 0.419879 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.823179D+00 - MO Center= 7.5D-17, 6.3D-17, -2.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.640644 1 As dxz 19 -0.397441 1 As dxy - 22 -0.186713 1 As dyz 23 -0.157039 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.823179D+00 - MO Center= 4.6D-18, -1.5D-16, 1.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.858939 1 As dzz 21 0.837133 1 As dyy - 20 -0.282073 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-5.236489D-01 - MO Center= -8.4D-18, 2.0D-16, 7.6D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.636702 1 As s 5 0.473982 1 As s - 3 -0.425383 1 As s - - Vector 16 Occ=0.000000D+00 E=-7.064861D-02 - MO Center= 2.6D-16, -2.3D-15, 6.1D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.639653 1 As py 16 -0.431645 1 As py - 10 -0.266927 1 As py 14 0.231264 1 As pz - 17 -0.156059 1 As pz - - Vector 17 Occ=0.000000D+00 E=-7.064861D-02 - MO Center= -2.6D-16, -2.3D-17, -9.4D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.576795 1 As pz 17 -0.389228 1 As pz - 12 0.296454 1 As px 11 -0.240696 1 As pz - 13 -0.205214 1 As py 15 -0.200050 1 As px - - Vector 18 Occ=0.000000D+00 E=-7.064861D-02 - MO Center= 5.2D-16, 1.2D-16, 1.8D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.612171 1 As px 15 -0.413100 1 As px - 14 -0.276613 1 As pz 9 -0.255459 1 As px - 17 0.186662 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.549402D-01 - MO Center= 1.1D-14, -1.3D-14, 8.8D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.178807 1 As s 4 -1.727229 1 As s - 24 -0.624357 1 As dxx 27 -0.624357 1 As dyy - 29 -0.624357 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.635746D-01 - MO Center= 3.5D-16, 1.1D-14, 1.8D-16, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.235427 1 As py 13 1.220141 1 As py - 10 -0.346768 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.635746D-01 - MO Center= -4.5D-14, 1.5D-15, -2.2D-14, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.103295 1 As px 12 1.089644 1 As px - 17 0.555906 1 As pz 14 0.549028 1 As pz - 9 -0.309680 1 As px 11 -0.156035 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.635746D-01 - MO Center= 3.3D-14, -1.9D-16, -6.5D-14, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.103828 1 As pz 14 1.090170 1 As pz - 15 -0.556065 1 As px 12 -0.549185 1 As px - 11 -0.309829 1 As pz 9 0.156080 1 As px - - Vector 23 Occ=0.000000D+00 E= 5.061885D-01 - MO Center= -4.1D-16, -1.4D-16, -1.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.663568 1 As dxy 28 0.543919 1 As dyz - 19 -0.390450 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 5.061885D-01 - MO Center= -4.9D-17, 1.0D-17, -8.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -0.776460 1 As dzz 28 0.746956 1 As dyz - 24 0.674925 1 As dxx 26 0.659284 1 As dxz - 23 0.182240 1 As dzz 22 -0.175315 1 As dyz - 18 -0.158409 1 As dxx 20 -0.154738 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 5.061885D-01 - MO Center= 2.8D-16, 1.4D-16, -6.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.053549 1 As dyz 26 0.952119 1 As dxz - 29 0.548035 1 As dzz 24 -0.396781 1 As dxx - 25 -0.390238 1 As dxy 22 -0.247275 1 As dyz - 20 -0.223468 1 As dxz 27 -0.151253 1 As dyy - - Vector 26 Occ=0.000000D+00 E= 5.061885D-01 - MO Center= -6.7D-17, 2.0D-16, -2.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.331486 1 As dxz 28 -1.073148 1 As dyz - 25 0.441081 1 As dxy 20 -0.312508 1 As dxz - 22 0.251875 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 5.061885D-01 - MO Center= 1.3D-16, 2.0D-15, -6.4D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 1.003480 1 As dyy 24 -0.641848 1 As dxx - 29 -0.361632 1 As dzz 21 -0.235523 1 As dyy - 18 0.150646 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.279249D+00 - MO Center= 1.8D-16, 2.3D-16, -2.1D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.371010 1 As s 24 -1.810355 1 As dxx - 27 -1.810355 1 As dyy 29 -1.810355 1 As dzz - 4 0.811475 1 As s 3 -0.600837 1 As s - 2 0.183339 1 As s 18 -0.153260 1 As dxx - 21 -0.153260 1 As dyy 23 -0.153260 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 8 9 10 - overlap 1.000 1.000 0.692 0.723 0.668 1.000 0.866 0.907 0.861 0.898 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 13 14 15 17 18 16 19 20 - overlap 0.857 0.893 0.958 0.993 1.000 0.920 0.938 0.972 1.000 0.987 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 25 23 24 26 27 28 29 - overlap 0.895 0.898 0.693 0.873 0.706 0.874 0.891 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 8.1s wall: 8.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.31000000 Hartree-Fock Exchange - 1.00000000 MPW1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 654.8 - Time prior to 1st pass: 654.8 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.6659538888 -2.24D+03 1.75D-02 5.26D-02 656.1 - 4.91D-03 3.45D-02 - d= 0,ls=0.0,diis 2 -2235.6853212950 -1.94D-02 3.52D-03 2.09D-03 657.4 - 3.13D-03 1.53D-03 - d= 0,ls=0.0,diis 3 -2235.6864749213 -1.15D-03 9.13D-04 2.73D-04 658.7 - 4.32D-04 2.39D-04 - d= 0,ls=0.0,diis 4 -2235.6865926873 -1.18D-04 6.72D-05 3.98D-07 660.0 - 1.01D-04 6.12D-07 - d= 0,ls=0.0,diis 5 -2235.6865933997 -7.12D-07 4.94D-06 7.07D-09 661.2 - 2.02D-05 2.88D-08 - d= 0,ls=0.0,diis 6 -2235.6865934181 -1.84D-08 3.81D-07 2.27D-11 662.5 - 1.80D-07 4.46D-12 - - - Total DFT energy = -2235.686593418121 - One electron energy = -3111.747165201561 - Coulomb energy = 959.272773802343 - Exchange-Corr. energy = -83.212202018904 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000009895 - - Total iterative time = 7.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.851295D+01 - MO Center= -2.8D-17, 8.7D-18, -2.9D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.937629 1 As px 8 -0.237644 1 As pz - 7 -0.224843 1 As py - - Vector 6 Occ=1.000000D+00 E=-7.201130D+00 - MO Center= 3.9D-17, 4.2D-18, -7.4D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.140735 1 As s 2 -0.487287 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.233510D+00 - MO Center= 5.3D-18, -1.3D-16, 8.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.994502 1 As pz 8 0.397345 1 As pz - 10 0.310274 1 As py 9 0.300526 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.233510D+00 - MO Center= 8.8D-18, 7.2D-17, 1.2D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.841477 1 As px 10 0.537922 1 As py - 11 -0.422109 1 As pz 6 0.336205 1 As px - 7 0.214922 1 As py 8 -0.168650 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.233510D+00 - MO Center= -1.4D-16, 1.6D-16, -9.0D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.888814 1 As py 9 -0.614183 1 As px - 7 0.355118 1 As py 6 -0.245392 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.756399D+00 - MO Center= -9.1D-18, 2.9D-17, 7.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.691166 1 As dyz 20 -0.276924 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.756399D+00 - MO Center= 7.3D-17, 1.6D-17, 2.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.663729 1 As dxz 22 0.286577 1 As dyz - 19 0.157755 1 As dxy 18 -0.155745 1 As dxx - - Vector 12 Occ=1.000000D+00 E=-1.756399D+00 - MO Center= 2.4D-16, 3.9D-17, 1.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.951102 1 As dxx 23 -0.550451 1 As dzz - 21 -0.400652 1 As dyy 19 -0.347901 1 As dxy - 20 0.300852 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.756399D+00 - MO Center= 2.6D-16, -1.8D-16, 2.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.670725 1 As dxy 18 0.212163 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.756399D+00 - MO Center= -4.9D-18, -8.9D-17, -6.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.900372 1 As dyy 23 -0.808681 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-6.270909D-01 - MO Center= 1.3D-15, 1.9D-15, -7.6D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.644362 1 As s 5 0.422120 1 As s - 3 -0.409608 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.629121D-01 - MO Center= 4.5D-16, 1.7D-16, -3.3D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.763656 1 As py 12 -0.339447 1 As px - 10 -0.299721 1 As py 16 -0.266361 1 As py - - Vector 17 Occ=1.000000D+00 E=-2.629121D-01 - MO Center= -1.2D-15, -1.1D-15, -2.1D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.686638 1 As px 14 0.364637 1 As pz - 13 0.306545 1 As py 9 -0.269493 1 As px - 15 -0.239497 1 As px - - Vector 18 Occ=1.000000D+00 E=-2.629121D-01 - MO Center= -2.6D-16, 6.9D-16, -1.1D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.751954 1 As pz 12 -0.334225 1 As px - 11 -0.295128 1 As pz 17 -0.262279 1 As pz - - Vector 19 Occ=0.000000D+00 E= 1.956803D-01 - MO Center= 2.7D-13, 1.8D-13, 2.7D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.114141 1 As s 4 -1.741854 1 As s - 24 -0.587757 1 As dxx 27 -0.587757 1 As dyy - 29 -0.587757 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.980174D-01 - MO Center= -4.5D-15, -1.4D-13, 2.4D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.267500 1 As py 13 1.104016 1 As py - 10 -0.302359 1 As py 17 -0.212669 1 As pz - 14 -0.185239 1 As pz - - Vector 21 Occ=0.000000D+00 E= 1.980174D-01 - MO Center= -3.0D-13, 2.4D-15, -4.2D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.273522 1 As px 12 1.109262 1 As px - 9 -0.303796 1 As px 17 0.177246 1 As pz - 14 0.154384 1 As pz - - Vector 22 Occ=0.000000D+00 E= 1.980174D-01 - MO Center= 3.5D-14, -4.4D-14, -2.6D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.255683 1 As pz 14 1.093724 1 As pz - 11 -0.299540 1 As pz 16 0.216147 1 As py - 13 0.188268 1 As py 15 -0.172988 1 As px - 12 -0.150676 1 As px - - Vector 23 Occ=0.000000D+00 E= 3.882065D-01 - MO Center= 3.9D-16, 7.4D-16, 1.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.465485 1 As dxy 28 0.671688 1 As dyz - 29 -0.407307 1 As dzz 19 -0.356404 1 As dxy - 27 0.227231 1 As dyy 24 0.180075 1 As dxx - 26 -0.171841 1 As dxz 22 -0.163354 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 3.882065D-01 - MO Center= -1.1D-16, -8.7D-16, 3.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.541503 1 As dyz 25 -0.827204 1 As dxy - 22 -0.374892 1 As dyz 19 0.201175 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 3.882065D-01 - MO Center= -2.2D-16, -4.3D-17, -4.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.747319 1 As dxz 20 -0.424946 1 As dxz - 25 0.213807 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 3.882065D-01 - MO Center= 1.6D-16, -8.5D-16, 3.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.946447 1 As dyy 29 -0.634172 1 As dzz - 28 -0.416584 1 As dyz 25 -0.355692 1 As dxy - 24 -0.312275 1 As dxx 21 -0.230175 1 As dyy - 26 0.193126 1 As dxz 23 0.154230 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 3.882065D-01 - MO Center= -5.2D-16, 7.7D-17, 2.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.954200 1 As dxx 29 -0.669986 1 As dzz - 25 -0.352303 1 As dxy 28 -0.340964 1 As dyz - 27 -0.284213 1 As dyy 18 -0.232060 1 As dxx - 23 0.162940 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.197079D+00 - MO Center= -1.6D-16, -2.4D-17, -1.9D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.433529 1 As s 24 -1.819880 1 As dxx - 27 -1.819880 1 As dyy 29 -1.819880 1 As dzz - 4 0.779452 1 As s 3 -0.620100 1 As s - 2 0.181081 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.850698D+01 - MO Center= 1.6D-17, 2.4D-18, -4.5D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.956497 1 As pz 6 -0.266159 1 As px - - Vector 6 Occ=1.000000D+00 E=-7.192730D+00 - MO Center= 5.6D-17, 1.1D-16, -2.1D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.140143 1 As s 2 -0.487369 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.222687D+00 - MO Center= 8.5D-17, 1.2D-16, -1.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.874059 1 As py 11 0.638359 1 As pz - 7 0.349230 1 As py 8 0.255056 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.222687D+00 - MO Center= 5.9D-18, -7.7D-17, -2.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.848238 1 As pz 10 -0.636720 1 As py - 8 0.338913 1 As pz 7 -0.254401 1 As py - 9 0.225839 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.222687D+00 - MO Center= -1.6D-16, 5.6D-17, 2.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.058526 1 As px 6 0.422934 1 As px - 11 -0.221165 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.745716D+00 - MO Center= 5.4D-18, 2.5D-17, -4.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.704750 1 As dyz 19 -0.224906 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.745716D+00 - MO Center= -7.2D-17, 4.6D-18, -3.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.680479 1 As dxz 18 0.174714 1 As dxx - 19 -0.154656 1 As dxy 23 -0.154268 1 As dzz - - Vector 12 Occ=1.000000D+00 E=-1.745716D+00 - MO Center= -1.6D-16, -2.0D-16, -4.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.696468 1 As dxy 22 0.224653 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.745716D+00 - MO Center= -7.4D-17, -3.0D-17, 2.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.975817 1 As dxx 21 -0.499098 1 As dyy - 23 -0.476719 1 As dzz 20 -0.308670 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-1.745716D+00 - MO Center= 4.1D-18, -1.2D-16, 3.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.857962 1 As dyy 23 -0.855990 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-5.083053D-01 - MO Center= 1.1D-15, 2.3D-15, -6.7D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.630350 1 As s 5 0.494679 1 As s - 3 -0.430227 1 As s - - Vector 16 Occ=0.000000D+00 E=-9.418624D-02 - MO Center= 1.1D-15, -1.3D-16, 1.2D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.672928 1 As py 16 -0.433445 1 As py - 10 -0.279524 1 As py - - Vector 17 Occ=0.000000D+00 E=-9.418624D-02 - MO Center= -1.1D-17, 2.2D-15, -4.8D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.648425 1 As px 15 -0.417662 1 As px - 9 -0.269346 1 As px 14 -0.242402 1 As pz - 17 0.156135 1 As pz - - Vector 18 Occ=0.000000D+00 E=-9.418624D-02 - MO Center= 3.5D-16, 7.4D-16, -7.5D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.633022 1 As pz 17 -0.407740 1 As pz - 11 -0.262947 1 As pz 12 0.229880 1 As px - 13 0.162425 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.287397D-01 - MO Center= 6.3D-14, 6.0D-14, -2.9D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.157539 1 As s 4 -1.734794 1 As s - 24 -0.613995 1 As dxx 27 -0.613995 1 As dyy - 29 -0.613995 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.400114D-01 - MO Center= -1.5D-14, -7.1D-14, 6.2D-15, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.207511 1 As py 13 1.181182 1 As py - 10 -0.335118 1 As py 15 0.264472 1 As px - 12 0.258706 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.400114D-01 - MO Center= -4.7D-14, 1.0D-14, -9.8D-16, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.212139 1 As px 12 1.185708 1 As px - 9 -0.336402 1 As px 16 -0.263296 1 As py - 13 -0.257555 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.400114D-01 - MO Center= 2.2D-17, -1.4D-16, -1.8D-15, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.235882 1 As pz 14 1.208934 1 As pz - 11 -0.342991 1 As pz - - Vector 23 Occ=0.000000D+00 E= 4.764977D-01 - MO Center= -1.5D-15, -2.0D-15, 1.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.730898 1 As dxy 19 -0.409735 1 As dxy - 28 0.189967 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 4.764977D-01 - MO Center= -1.2D-15, 1.7D-16, 7.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.649248 1 As dxz 20 -0.390407 1 As dxz - 27 0.316933 1 As dyy 24 -0.250002 1 As dxx - 25 0.247183 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 4.764977D-01 - MO Center= -4.2D-17, -7.1D-16, -2.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.752272 1 As dyz 22 -0.414794 1 As dyz - 25 -0.179622 1 As dxy 26 0.154039 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 4.764977D-01 - MO Center= -2.0D-16, -1.2D-15, 5.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.969340 1 As dzz 27 -0.717655 1 As dyy - 26 0.283553 1 As dxz 24 -0.251685 1 As dxx - 23 -0.229460 1 As dzz 21 0.169882 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 4.764977D-01 - MO Center= -3.8D-16, -5.1D-16, 3.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.949502 1 As dxx 27 -0.637167 1 As dyy - 26 0.532046 1 As dxz 29 -0.312335 1 As dzz - 18 -0.224764 1 As dxx 25 -0.185623 1 As dxy - 21 0.150829 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.241336D+00 - MO Center= 1.1D-16, 1.7D-16, -2.1D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.386719 1 As s 24 -1.813013 1 As dxx - 27 -1.813013 1 As dyy 29 -1.813013 1 As dzz - 4 0.798418 1 As s 3 -0.605994 1 As s - 2 0.182122 1 As s 18 -0.150838 1 As dxx - 21 -0.150838 1 As dyy 23 -0.150838 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 9 8 10 - overlap 1.000 1.000 0.802 0.913 0.872 1.000 0.788 0.874 0.665 0.986 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 15 16 18 17 19 20 - overlap 0.910 0.918 0.973 0.993 1.000 0.929 0.752 0.691 1.000 0.973 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 23 25 24 26 27 28 29 - overlap 0.965 0.980 0.847 0.908 0.916 0.739 0.869 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 8.3s wall: 8.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.44000000 Hartree-Fock Exchange - 1.00000000 MPWB1K (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 663.1 - Time prior to 1st pass: 663.1 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.6400352043 -2.24D+03 1.64D-02 4.10D-02 664.4 - 4.16D-03 2.26D-02 - d= 0,ls=0.0,diis 2 -2235.6592446632 -1.92D-02 2.23D-03 1.68D-03 665.7 - 2.66D-03 1.37D-03 - d= 0,ls=0.0,diis 3 -2235.6600653832 -8.21D-04 6.53D-04 1.23D-04 667.0 - 3.46D-04 1.21D-04 - d= 0,ls=0.0,diis 4 -2235.6601218018 -5.64D-05 9.65D-05 8.49D-07 668.3 - 1.81D-04 1.94D-06 - d= 0,ls=0.0,diis 5 -2235.6601237360 -1.93D-06 9.08D-06 5.99D-09 669.6 - 2.27D-05 3.41D-08 - d= 0,ls=0.0,diis 6 -2235.6601237607 -2.47D-08 6.47D-07 7.98D-11 670.8 - 2.43D-07 6.19D-12 - - - Total DFT energy = -2235.660123760704 - One electron energy = -3111.937940111686 - Coulomb energy = 959.476613519133 - Exchange-Corr. energy = -83.198797168150 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000009701 - - Total iterative time = 7.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.885082D+01 - MO Center= 2.0D-17, -9.4D-18, -1.6D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.762945 1 As px 7 -0.635410 1 As py - - Vector 6 Occ=1.000000D+00 E=-7.375321D+00 - MO Center= 1.2D-16, 1.4D-16, -4.3D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.145485 1 As s 2 -0.486908 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.374853D+00 - MO Center= 3.3D-17, -1.3D-16, 1.5D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.916853 1 As pz 9 -0.565509 1 As px - 8 0.366406 1 As pz 6 -0.225997 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.374853D+00 - MO Center= 1.1D-17, 5.1D-17, -2.1D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.922903 1 As px 11 0.547927 1 As pz - 6 0.368823 1 As px 8 0.218970 1 As pz - 10 0.155616 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.374853D+00 - MO Center= -1.0D-16, 1.3D-16, -2.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.065929 1 As py 7 0.425981 1 As py - 11 -0.188006 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.838483D+00 - MO Center= 3.9D-17, -9.6D-17, -3.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.844963 1 As dxz 21 0.790545 1 As dyy - 18 -0.618518 1 As dxx 19 0.379548 1 As dxy - 23 -0.172027 1 As dzz - - Vector 11 Occ=1.000000D+00 E=-1.838483D+00 - MO Center= 1.5D-17, -8.8D-17, -6.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.185804 1 As dxz 19 0.839232 1 As dxy - 21 -0.513718 1 As dyy 18 0.363203 1 As dxx - 23 0.150514 1 As dzz - - Vector 12 Occ=1.000000D+00 E=-1.838483D+00 - MO Center= 6.9D-17, 2.1D-16, -4.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 -1.117203 1 As dyz 19 1.100627 1 As dxy - 20 -0.668582 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.838483D+00 - MO Center= 7.1D-17, -2.5D-17, 1.3D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.296581 1 As dyz 19 0.943636 1 As dxy - 20 -0.615206 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-1.838483D+00 - MO Center= -9.1D-17, 5.0D-17, -4.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.963949 1 As dzz 18 -0.680589 1 As dxx - 21 -0.283360 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-6.664506D-01 - MO Center= -1.6D-16, -5.5D-16, 5.1D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.637440 1 As s 5 0.422248 1 As s - 3 -0.406843 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.857959D-01 - MO Center= 1.2D-16, -2.6D-16, -1.4D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.792615 1 As px 9 -0.310352 1 As px - 15 -0.272912 1 As px 13 -0.192825 1 As py - 14 0.192813 1 As pz - - Vector 17 Occ=1.000000D+00 E=-2.857959D-01 - MO Center= 3.4D-16, 8.0D-16, -9.0D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.785704 1 As py 10 -0.307645 1 As py - 16 -0.270532 1 As py 12 0.233724 1 As px - 14 -0.175041 1 As pz - - Vector 18 Occ=1.000000D+00 E=-2.857959D-01 - MO Center= -1.8D-16, -5.4D-16, 4.7D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.796731 1 As pz 11 -0.311963 1 As pz - 17 -0.274329 1 As pz 13 0.219282 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.127755D-01 - MO Center= 3.3D-14, -1.1D-13, -2.6D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.133674 1 As s 4 -1.738582 1 As s - 24 -0.598901 1 As dxx 27 -0.598901 1 As dyy - 29 -0.598901 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.142471D-01 - MO Center= -1.3D-15, 7.3D-14, -1.1D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.271529 1 As py 13 1.105113 1 As py - 10 -0.302022 1 As py 17 -0.194267 1 As pz - 14 -0.168842 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.142471D-01 - MO Center= -3.4D-14, -6.8D-16, 4.1D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.286242 1 As px 12 1.117900 1 As px - 9 -0.305517 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.142471D-01 - MO Center= 2.2D-15, 4.2D-14, 2.7D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.271663 1 As pz 14 1.105229 1 As pz - 11 -0.302054 1 As pz 16 0.194474 1 As py - 13 0.169022 1 As py - - Vector 23 Occ=0.000000D+00 E= 4.107232D-01 - MO Center= 1.6D-16, 4.1D-16, -3.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.715897 1 As dxy 19 -0.414482 1 As dxy - 26 -0.203572 1 As dxz 24 -0.197164 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 4.107232D-01 - MO Center= 1.3D-16, 1.2D-16, 2.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.862066 1 As dxx 29 -0.754785 1 As dzz - 28 -0.582463 1 As dyz 25 0.367338 1 As dxy - 18 -0.208236 1 As dxx 23 0.182322 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 4.107232D-01 - MO Center= 7.4D-17, 3.7D-16, 7.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.632091 1 As dyz 22 -0.394239 1 As dyz - 24 0.378924 1 As dxx 27 -0.207155 1 As dyy - 26 0.180398 1 As dxz 29 -0.171769 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 4.107232D-01 - MO Center= -2.2D-18, 1.5D-16, -9.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.992589 1 As dyy 29 -0.650791 1 As dzz - 24 -0.341797 1 As dxx 28 0.272229 1 As dyz - 21 -0.239764 1 As dyy 23 0.157202 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 4.107232D-01 - MO Center= 2.5D-17, -1.4D-17, -1.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.746019 1 As dxz 20 -0.421759 1 As dxz - 25 0.214541 1 As dxy 28 -0.180837 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.233738D+00 - MO Center= -6.9D-17, -9.6D-17, 1.8D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.417163 1 As s 24 -1.817240 1 As dxx - 27 -1.817240 1 As dyy 29 -1.817240 1 As dzz - 4 0.793836 1 As s 3 -0.614046 1 As s - 2 0.182433 1 As s 18 -0.150057 1 As dxx - 21 -0.150057 1 As dyy 23 -0.150057 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.884405D+01 - MO Center= -2.0D-17, -1.8D-17, -7.1D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.930466 1 As pz 7 0.317706 1 As py - - Vector 6 Occ=1.000000D+00 E=-7.365504D+00 - MO Center= -9.6D-17, -1.9D-17, -1.1D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.144621 1 As s 2 -0.486996 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.361930D+00 - MO Center= 1.4D-16, 9.2D-17, 2.8D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 -0.720972 1 As pz 9 0.710987 1 As px - 10 0.388600 1 As py 8 -0.288142 1 As pz - 6 0.284151 1 As px 7 0.155307 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.361930D+00 - MO Center= 1.1D-16, -4.7D-18, -1.0D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.792163 1 As px 11 0.736056 1 As pz - 6 0.316594 1 As px 8 0.294170 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.361930D+00 - MO Center= 3.8D-17, -5.9D-19, 1.2D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.009104 1 As py 7 0.403296 1 As py - 11 0.338723 1 As pz 9 -0.208060 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.827443D+00 - MO Center= 6.4D-18, -1.7D-17, 8.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.659131 1 As dxz 19 -0.378598 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.827443D+00 - MO Center= -3.5D-18, -9.2D-17, -1.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.605231 1 As dyz 19 -0.427875 1 As dxy - 21 -0.256888 1 As dyy - - Vector 12 Occ=1.000000D+00 E=-1.827443D+00 - MO Center= 7.8D-17, -8.9D-17, -6.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.946960 1 As dyy 18 -0.478105 1 As dxx - 23 -0.468855 1 As dzz 22 0.377402 1 As dyz - 19 -0.310029 1 As dxy 20 0.178106 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.827443D+00 - MO Center= -2.3D-17, 7.6D-17, 9.6D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.593115 1 As dxy 22 0.477326 1 As dyz - 20 0.416106 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-1.827443D+00 - MO Center= -8.7D-17, -1.9D-18, -9.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.864922 1 As dzz 18 0.855295 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-5.269978D-01 - MO Center= -1.1D-18, -3.4D-16, -7.4D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.622941 1 As s 5 0.492980 1 As s - 3 -0.426833 1 As s - - Vector 16 Occ=0.000000D+00 E=-7.581352D-02 - MO Center= -1.4D-17, -3.8D-18, 4.0D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.622638 1 As pz 17 -0.450127 1 As pz - 11 -0.262225 1 As pz 12 -0.194340 1 As px - - Vector 17 Occ=0.000000D+00 E=-7.581352D-02 - MO Center= 3.2D-17, -1.7D-16, -8.8D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.567214 1 As px 15 -0.410059 1 As px - 13 0.317440 1 As py 9 -0.238883 1 As px - 16 -0.229489 1 As py - - Vector 18 Occ=0.000000D+00 E=-7.581352D-02 - MO Center= 1.3D-16, 2.2D-16, 1.3D-18, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.569805 1 As py 16 -0.411932 1 As py - 12 -0.278893 1 As px 10 -0.239974 1 As py - 15 0.201621 1 As px 14 -0.186607 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.438001D-01 - MO Center= 2.4D-14, 1.2D-14, 3.3D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.178796 1 As s 4 -1.731450 1 As s - 24 -0.626115 1 As dxx 27 -0.626115 1 As dyy - 29 -0.626115 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.592221D-01 - MO Center= -1.1D-14, 7.2D-15, -1.1D-16, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.032116 1 As px 15 1.030178 1 As px - 13 -0.670956 1 As py 16 -0.669697 1 As py - 9 -0.294529 1 As px 10 0.191467 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.592221D-01 - MO Center= -1.2D-14, -1.9D-14, 4.5D-17, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.032118 1 As py 16 1.030181 1 As py - 12 0.670981 1 As px 15 0.669722 1 As px - 10 -0.294530 1 As py 9 -0.191474 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.592221D-01 - MO Center= 1.5D-16, -1.8D-16, -3.3D-14, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.231029 1 As pz 17 1.228719 1 As pz - 11 -0.351292 1 As pz - - Vector 23 Occ=0.000000D+00 E= 5.010748D-01 - MO Center= -3.1D-16, 1.6D-16, 1.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.936342 1 As dyy 24 -0.764145 1 As dxx - 26 0.379642 1 As dxz 21 -0.219651 1 As dyy - 18 0.179256 1 As dxx 29 -0.172198 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 5.010748D-01 - MO Center= -2.3D-16, -4.7D-17, 6.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.688886 1 As dxz 20 -0.396185 1 As dxz - 28 0.288329 1 As dyz 27 -0.243190 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 5.010748D-01 - MO Center= 1.2D-16, -9.2D-17, 5.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.934250 1 As dzz 24 -0.629097 1 As dxx - 25 0.617637 1 As dxy 27 -0.305153 1 As dyy - 23 -0.219160 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 5.010748D-01 - MO Center= -3.4D-16, -1.5D-16, -2.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.649785 1 As dxy 19 -0.387012 1 As dxy - 29 -0.346036 1 As dzz 24 0.226871 1 As dxx - 26 0.191551 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 5.010748D-01 - MO Center= -4.6D-17, 3.3D-16, 8.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.739514 1 As dyz 22 -0.408061 1 As dyz - 26 -0.297060 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.274528D+00 - MO Center= -1.7D-16, -1.9D-16, -2.8D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.368286 1 As s 24 -1.809920 1 As dxx - 27 -1.809920 1 As dyy 29 -1.809920 1 As dzz - 4 0.814723 1 As s 3 -0.599652 1 As s - 2 0.183782 1 As s 18 -0.154069 1 As dxx - 21 -0.154069 1 As dyy 23 -0.154069 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 8 9 12 - overlap 1.000 1.000 0.825 0.956 0.835 1.000 0.862 0.953 0.872 0.790 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 11 13 14 15 17 18 16 19 21 - overlap 0.630 0.787 0.631 0.959 1.000 0.735 0.741 0.976 1.000 0.810 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 20 22 26 25 27 23 24 28 29 - overlap 0.820 0.978 0.835 0.678 0.879 0.841 0.914 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 8.3s wall: 8.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) - 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 671.4 - Time prior to 1st pass: 671.4 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.4858573510 -2.24D+03 1.30D-02 1.48D-01 672.8 - 1.15D-02 1.23D-01 - d= 0,ls=0.0,diis 2 -2235.4897899968 -3.93D-03 2.01D-03 2.85D-03 674.2 - 3.18D-03 4.19D-03 - d= 0,ls=0.0,diis 3 -2235.4961638474 -6.37D-03 6.56D-04 2.51D-04 675.6 - 6.37D-04 2.11D-04 - d= 0,ls=0.0,diis 4 -2235.4940331843 2.13D-03 2.86D-04 1.15D-05 677.0 - 2.14D-04 5.00D-06 - d= 0,ls=0.0,diis 5 -2235.4946873716 -6.54D-04 3.56D-05 3.43D-07 678.3 - 6.73D-05 4.02D-07 - Resetting Diis - d= 0,ls=0.0,diis 6 -2235.4945790901 1.08D-04 3.42D-06 1.92D-09 679.7 - 2.94D-06 5.00D-10 - d= 0,ls=0.0,diis 7 -2235.4945852997 -6.21D-06 1.26D-07 8.01D-13 681.1 - 6.79D-08 1.40D-13 - d= 0,ls=0.0,diis 8 -2235.4945851270 1.73D-07 3.68D-08 1.88D-13 682.4 - 4.40D-08 1.67D-13 - - - Total DFT energy = -2235.494585127032 - One electron energy = -3108.121563658722 - Coulomb energy = 955.485630529538 - Exchange-Corr. energy = -82.858651997848 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000014792 - - Total iterative time = 11.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.750477D+01 - MO Center= 4.9D-18, 3.6D-18, -2.7D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.790111 1 As px 7 0.599710 1 As py - - Vector 6 Occ=1.000000D+00 E=-6.624238D+00 - MO Center= -6.7D-17, -1.3D-16, 1.4D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.120939 1 As s 2 -0.488352 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.733665D+00 - MO Center= -1.3D-16, -2.0D-16, -2.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.829986 1 As py 11 0.641168 1 As pz - 7 0.331972 1 As py 9 -0.264162 1 As px - 8 0.256450 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.733665D+00 - MO Center= -1.2D-16, 3.5D-17, -3.0D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.868112 1 As pz 10 -0.635673 1 As py - 8 0.347221 1 As pz 7 -0.254252 1 As py - - Vector 9 Occ=1.000000D+00 E=-4.733665D+00 - MO Center= 2.1D-16, 1.1D-16, -3.5D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.043033 1 As px 6 0.417185 1 As px - 10 0.277125 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.406818D+00 - MO Center= 5.1D-17, 1.7D-16, -1.4D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.917729 1 As dyy 18 -0.767215 1 As dxx - 23 -0.150514 1 As dzz - - Vector 11 Occ=1.000000D+00 E=-1.406818D+00 - MO Center= 5.0D-17, 3.1D-18, -1.2D-16, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.685842 1 As dxz 22 0.239257 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.406818D+00 - MO Center= -1.0D-17, -4.6D-17, 3.2D-16, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.672774 1 As dyz 20 -0.248962 1 As dxz - 19 0.197697 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.406818D+00 - MO Center= 1.0D-17, -1.2D-17, 1.6D-16, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.963777 1 As dzz 18 -0.608052 1 As dxx - 21 -0.355725 1 As dyy 19 -0.209244 1 As dxy - 22 0.155995 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-1.406818D+00 - MO Center= 4.0D-18, 7.2D-17, -1.4D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.681581 1 As dxy 22 -0.190574 1 As dyz - - Vector 15 Occ=1.000000D+00 E=-5.021366D-01 - MO Center= 2.2D-16, 7.3D-16, 5.7D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.598517 1 As s 5 0.444999 1 As s - 3 -0.405589 1 As s - - Vector 16 Occ=1.000000D+00 E=-1.899798D-01 - MO Center= 2.4D-16, 1.8D-16, -5.8D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.728733 1 As pz 17 -0.333914 1 As pz - 11 -0.296980 1 As pz 12 -0.270065 1 As px - - Vector 17 Occ=1.000000D+00 E=-1.899798D-01 - MO Center= -8.0D-16, -9.7D-16, -1.4D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.625237 1 As py 12 0.424613 1 As px - 16 -0.286490 1 As py 10 -0.254802 1 As py - 15 -0.194562 1 As px 14 0.183589 1 As pz - 9 -0.173042 1 As px - - Vector 18 Occ=1.000000D+00 E=-1.899798D-01 - MO Center= -2.9D-16, 2.7D-16, -5.7D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.593035 1 As px 13 -0.461591 1 As py - 15 -0.271735 1 As px 9 -0.241679 1 As px - 16 0.211506 1 As py 14 0.200412 1 As pz - 10 0.188112 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.719062D-01 - MO Center= 1.6D-14, -1.2D-14, 1.9D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.097567 1 As s 4 -1.759787 1 As s - 24 -0.583890 1 As dxx 27 -0.583890 1 As dyy - 29 -0.583890 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.800384D-01 - MO Center= 8.7D-16, -2.8D-15, -1.5D-14, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.245311 1 As pz 14 1.138940 1 As pz - 11 -0.320984 1 As pz 16 0.235100 1 As py - 13 0.215019 1 As py - - Vector 21 Occ=0.000000D+00 E= 1.800384D-01 - MO Center= -3.9D-15, 1.8D-14, -3.7D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.217426 1 As py 13 1.113437 1 As py - 10 -0.313797 1 As py 15 -0.262895 1 As px - 17 -0.245175 1 As pz 12 -0.240439 1 As px - 14 -0.224233 1 As pz - - Vector 22 Occ=0.000000D+00 E= 1.800384D-01 - MO Center= -1.3D-14, -2.9D-15, -2.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.239741 1 As px 12 1.133846 1 As px - 9 -0.319549 1 As px 16 0.271942 1 As py - 13 0.248713 1 As py - - Vector 23 Occ=0.000000D+00 E= 3.533555D-01 - MO Center= 4.1D-18, -1.2D-16, 4.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.623229 1 As dxy 26 -0.528152 1 As dxz - 28 -0.446782 1 As dyz 19 -0.423003 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 3.533555D-01 - MO Center= -2.0D-18, -3.5D-16, 7.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.690781 1 As dyz 25 0.500077 1 As dxy - 22 -0.440607 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 3.533555D-01 - MO Center= -1.1D-17, -7.2D-17, -2.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.672047 1 As dxz 25 0.486523 1 As dxy - 20 -0.435725 1 As dxz 28 -0.241974 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 3.533555D-01 - MO Center= 2.6D-16, -1.5D-16, 3.3D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.989607 1 As dxx 29 -0.688913 1 As dzz - 27 -0.300693 1 As dyy 18 -0.257885 1 As dxx - 26 -0.184627 1 As dxz 23 0.179527 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 3.533555D-01 - MO Center= -4.9D-17, -5.3D-16, -6.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.973803 1 As dyy 29 -0.744853 1 As dzz - 21 -0.253767 1 As dyy 24 -0.228950 1 As dxx - 23 0.194104 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.160279D+00 - MO Center= 1.6D-16, 5.0D-17, -6.0D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.445430 1 As s 24 -1.821618 1 As dxx - 27 -1.821618 1 As dyy 29 -1.821618 1 As dzz - 4 0.787245 1 As s 3 -0.623199 1 As s - 2 0.185872 1 As s 18 -0.150648 1 As dxx - 21 -0.150648 1 As dyy 23 -0.150648 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.750130D+01 - MO Center= -5.2D-17, -1.3D-16, -1.4D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.986914 1 As py - - Vector 6 Occ=1.000000D+00 E=-6.618546D+00 - MO Center= -1.1D-16, -2.7D-17, -6.7D-18, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.122348 1 As s 2 -0.488917 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.725751D+00 - MO Center= 4.6D-17, 1.2D-16, -5.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.035099 1 As py 7 0.413881 1 As py - 11 0.238633 1 As pz 9 0.212576 1 As px - - Vector 8 Occ=1.000000D+00 E=-4.725751D+00 - MO Center= 2.6D-17, 3.6D-18, -1.8D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.040226 1 As pz 8 0.415931 1 As pz - 9 -0.233916 1 As px 10 -0.191776 1 As py - - Vector 9 Occ=1.000000D+00 E=-4.725751D+00 - MO Center= -3.9D-17, -1.1D-16, 4.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.036175 1 As px 6 0.414311 1 As px - 10 -0.255648 1 As py 11 0.185874 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.387593D+00 - MO Center= 4.7D-17, 5.0D-17, 1.2D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -0.879926 1 As dyy 18 0.830430 1 As dxx - - Vector 11 Occ=1.000000D+00 E=-1.387593D+00 - MO Center= -8.2D-18, 9.1D-18, -9.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.695546 1 As dxz 22 -0.229905 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.387593D+00 - MO Center= 1.8D-18, -9.4D-19, -1.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.690445 1 As dyz 20 0.216629 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.387593D+00 - MO Center= 4.5D-18, -2.6D-17, -5.5D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.983073 1 As dzz 18 -0.533734 1 As dxx - 21 -0.449339 1 As dyy 19 -0.151343 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.387593D+00 - MO Center= -6.1D-17, 1.9D-17, -4.3D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.697469 1 As dxy 20 0.154819 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-3.047200D-01 - MO Center= -6.0D-17, 5.9D-16, 5.9D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.675129 1 As s 4 0.566790 1 As s - 3 -0.451489 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.355287D-02 - MO Center= 9.4D-16, 1.3D-15, -1.7D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.582782 1 As py 13 -0.505218 1 As py - 10 0.231666 1 As py 17 0.162272 1 As pz - - Vector 17 Occ=0.000000D+00 E=-1.355287D-02 - MO Center= 1.8D-16, -2.3D-16, -7.0D-16, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.466941 1 As pz 14 -0.404795 1 As pz - 15 0.373896 1 As px 12 -0.324133 1 As px - 11 0.185618 1 As pz - - Vector 18 Occ=0.000000D+00 E=-1.355287D-02 - MO Center= -7.8D-17, -5.6D-16, -1.0D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.475572 1 As px 12 -0.412277 1 As px - 17 -0.351645 1 As pz 14 0.304844 1 As pz - 9 0.189048 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.627194D-01 - MO Center= 6.0D-14, 4.4D-14, 9.0D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.223651 1 As s 4 -1.732247 1 As s - 24 -0.662495 1 As dxx 27 -0.662495 1 As dyy - 29 -0.662495 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.682564D-01 - MO Center= -1.3D-15, -3.7D-16, -9.7D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.283446 1 As pz 17 1.160452 1 As pz - 11 -0.378206 1 As pz 12 0.162944 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.682564D-01 - MO Center= -1.2D-15, -4.8D-14, 2.2D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.293075 1 As py 16 1.169158 1 As py - 10 -0.381043 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.682564D-01 - MO Center= -5.6D-14, 1.9D-15, 7.2D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.283906 1 As px 15 1.160868 1 As px - 9 -0.378341 1 As px 14 -0.161402 1 As pz - - Vector 23 Occ=0.000000D+00 E= 5.730834D-01 - MO Center= 4.7D-16, 2.7D-16, 1.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.883552 1 As dxx 27 -0.834079 1 As dyy - 28 -0.315023 1 As dyz 26 0.266249 1 As dxz - 18 -0.214796 1 As dxx 21 0.202769 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 5.730834D-01 - MO Center= -1.9D-15, 1.8D-15, 1.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.394706 1 As dyz 26 -0.963553 1 As dxz - 22 -0.339060 1 As dyz 24 0.287204 1 As dxx - 20 0.234245 1 As dxz 29 -0.184983 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 5.730834D-01 - MO Center= -5.0D-16, -4.0D-16, 1.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.705168 1 As dxy 19 -0.414535 1 As dxy - 26 -0.399854 1 As dxz 28 -0.240485 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 5.730834D-01 - MO Center= -7.1D-16, -5.6D-16, -1.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.400755 1 As dxz 28 0.968328 1 As dyz - 25 0.467676 1 As dxy 20 -0.340531 1 As dxz - 22 -0.235406 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 5.730834D-01 - MO Center= 2.8D-16, -7.1D-16, 2.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.001341 1 As dzz 27 -0.577883 1 As dyy - 24 -0.423458 1 As dxx 28 0.297233 1 As dyz - 23 -0.243431 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.290505D+00 - MO Center= -1.5D-16, -2.5D-16, 1.2D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.296068 1 As s 24 -1.796535 1 As dxx - 27 -1.796535 1 As dyy 29 -1.796535 1 As dzz - 4 0.836862 1 As s 3 -0.595946 1 As s - 2 0.186015 1 As s 18 -0.151895 1 As dxx - 21 -0.151895 1 As dyy 23 -0.151895 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 5 6 7 8 9 10 - overlap 1.000 1.000 0.746 0.783 0.663 1.000 0.816 0.853 0.873 0.986 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 18 16 17 19 20 - overlap 0.950 0.928 0.980 0.973 0.999 0.807 0.778 0.751 0.999 0.952 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 25 24 26 23 27 28 29 - overlap 0.940 0.940 0.989 0.720 0.750 0.725 0.781 0.998 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7542 (Exact = 3.7500) - - - Task times cpu: 11.6s wall: 11.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBE (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 683.1 - Time prior to 1st pass: 683.1 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.0034066655 -2.24D+03 2.01D-02 9.35D-02 684.3 - 7.11D-03 7.80D-02 - d= 0,ls=0.0,diis 2 -2235.0226423961 -1.92D-02 8.03D-03 3.89D-03 685.5 - 4.14D-03 1.64D-03 - d= 0,ls=0.0,diis 3 -2235.0250088050 -2.37D-03 2.34D-03 1.32D-03 686.7 - 1.16D-03 8.44D-04 - d= 0,ls=0.0,diis 4 -2235.0257226663 -7.14D-04 1.31D-04 2.62D-06 687.9 - 6.93D-05 2.05D-06 - d= 0,ls=0.0,diis 5 -2235.0257242850 -1.62D-06 2.54D-06 1.12D-09 689.1 - 2.92D-06 6.85D-10 - d= 0,ls=0.0,diis 6 -2235.0257242859 -9.10D-10 4.69D-08 3.46D-13 690.3 - 1.99D-08 9.17D-14 - - - Total DFT energy = -2235.025724285921 - One electron energy = -3111.047872115834 - Coulomb energy = 958.531981925533 - Exchange-Corr. energy = -82.509834095620 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000010662 - - Total iterative time = 7.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.768733D+01 - MO Center= -3.8D-17, -5.1D-17, 2.2D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.660112 1 As py 6 0.642536 1 As px - 8 -0.370826 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.806305D+00 - MO Center= -1.5D-16, 2.8D-17, 5.5D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.131635 1 As s 2 -0.488128 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.909210D+00 - MO Center= -8.4D-17, -2.3D-17, -1.6D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.040123 1 As pz 8 0.415652 1 As pz - 9 0.294812 1 As px - - Vector 8 Occ=1.000000D+00 E=-4.909210D+00 - MO Center= 2.3D-16, 5.1D-17, -2.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.040232 1 As px 6 0.415696 1 As px - 11 -0.288558 1 As pz - - Vector 9 Occ=1.000000D+00 E=-4.909210D+00 - MO Center= -1.1D-16, -1.6D-16, -1.2D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.077173 1 As py 7 0.430458 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.562896D+00 - MO Center= -9.0D-18, 6.7D-17, 1.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.700021 1 As dyz 20 -0.221254 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.562896D+00 - MO Center= 4.5D-16, 7.8D-17, -2.0D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.645543 1 As dxz 19 -0.428061 1 As dxy - 22 0.215869 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.562896D+00 - MO Center= -4.1D-18, -1.7D-16, -4.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.659917 1 As dxy 20 0.424288 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.562896D+00 - MO Center= -2.3D-18, -2.5D-17, 6.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.980119 1 As dxx 23 -0.609352 1 As dzz - 21 -0.370767 1 As dyy - - Vector 14 Occ=1.000000D+00 E=-1.562896D+00 - MO Center= 1.2D-17, 1.5D-19, -7.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.917189 1 As dyy 23 -0.779724 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-5.446475D-01 - MO Center= 2.5D-16, -7.2D-17, -3.0D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.652099 1 As s 5 0.420862 1 As s - 3 -0.416158 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.185672D-01 - MO Center= -1.3D-15, -1.8D-15, 3.3D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753365 1 As pz 11 -0.298137 1 As pz - 13 -0.290140 1 As py 17 -0.275975 1 As pz - 12 -0.174753 1 As px - - Vector 17 Occ=1.000000D+00 E=-2.185672D-01 - MO Center= 3.9D-16, 1.3D-15, 4.3D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.750565 1 As py 14 0.319291 1 As pz - 10 -0.297028 1 As py 16 -0.274949 1 As py - - Vector 18 Occ=1.000000D+00 E=-2.185672D-01 - MO Center= 1.2D-14, -3.1D-15, 1.3D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.796716 1 As px 9 -0.315292 1 As px - 15 -0.291855 1 As px 13 -0.186412 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.510635D-01 - MO Center= -7.2D-15, 1.0D-13, -8.8D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.070204 1 As s 4 -1.749928 1 As s - 24 -0.563607 1 As dxx 27 -0.563607 1 As dyy - 29 -0.563607 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.558229D-01 - MO Center= 1.7D-15, -4.3D-14, -2.3D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.135716 1 As py 13 0.997557 1 As py - 17 0.595841 1 As pz 14 0.523358 1 As pz - 10 -0.275091 1 As py - - Vector 21 Occ=0.000000D+00 E= 1.558229D-01 - MO Center= -1.8D-14, -5.5D-14, 1.0D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.119746 1 As pz 14 0.983530 1 As pz - 16 -0.595074 1 As py 13 -0.522684 1 As py - 11 -0.271223 1 As pz 15 -0.197121 1 As px - 12 -0.173142 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.558229D-01 - MO Center= 1.2D-14, -5.5D-16, 1.8D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.267289 1 As px 12 1.113125 1 As px - 9 -0.306961 1 As px 17 0.194788 1 As pz - 14 0.171093 1 As pz - - Vector 23 Occ=0.000000D+00 E= 3.290378D-01 - MO Center= -1.8D-16, 1.1D-16, 2.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.744930 1 As dxy 19 -0.433677 1 As dxy - 28 -0.172287 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 3.290378D-01 - MO Center= 5.2D-17, 9.8D-16, 4.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.595308 1 As dyz 22 -0.396490 1 As dyz - 29 0.371271 1 As dzz 24 -0.348518 1 As dxx - 25 0.208519 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 3.290378D-01 - MO Center= 4.1D-16, -4.3D-16, 4.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.951195 1 As dxx 27 -0.645961 1 As dyy - 28 0.531971 1 As dyz 29 -0.305234 1 As dzz - 18 -0.236405 1 As dxx 21 0.160544 1 As dyy - - Vector 26 Occ=0.000000D+00 E= 3.290378D-01 - MO Center= -1.4D-17, 1.9D-16, 5.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.504308 1 As dxz 29 -0.424129 1 As dzz - 27 0.418886 1 As dyy 20 -0.373873 1 As dxz - 28 0.360595 1 As dyz 25 -0.152125 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 3.290378D-01 - MO Center= -2.4D-16, -3.1D-17, -2.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 0.911303 1 As dxz 29 0.788369 1 As dzz - 27 -0.661886 1 As dyy 28 -0.373039 1 As dyz - 20 -0.226491 1 As dxz 23 -0.195937 1 As dzz - 21 0.164502 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.113124D+00 - MO Center= 6.2D-17, -2.5D-16, 7.5D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.470745 1 As s 24 -1.825903 1 As dxx - 27 -1.825903 1 As dyy 29 -1.825903 1 As dzz - 4 0.750894 1 As s 3 -0.631332 1 As s - 2 0.179012 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.768335D+01 - MO Center= -1.7D-17, 6.3D-17, -4.3D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.744212 1 As py 8 -0.656425 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.800528D+00 - MO Center= -9.6D-17, -5.7D-17, -4.3D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.131581 1 As s 2 -0.488315 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.902583D+00 - MO Center= 8.0D-17, -8.6D-17, -5.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.915363 1 As px 10 -0.470645 1 As py - 6 0.365753 1 As px 11 -0.340098 1 As pz - 7 -0.188056 1 As py - - Vector 8 Occ=1.000000D+00 E=-4.902583D+00 - MO Center= 5.0D-17, -1.2D-16, 2.8D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.839919 1 As py 11 -0.659293 1 As pz - 7 0.335608 1 As py 8 -0.263435 1 As pz - 9 0.186899 1 As px - - Vector 9 Occ=1.000000D+00 E=-4.902583D+00 - MO Center= 8.4D-17, 1.2D-16, -2.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.790398 1 As pz 9 0.549766 1 As px - 10 0.498087 1 As py 8 0.315821 1 As pz - 6 0.219671 1 As px 7 0.199022 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.552555D+00 - MO Center= -2.9D-19, 2.4D-17, 2.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.715955 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.552555D+00 - MO Center= -3.0D-18, 1.6D-18, 5.6D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.714525 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.552555D+00 - MO Center= 4.3D-17, -6.6D-17, 2.3D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.714915 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.552555D+00 - MO Center= -9.7D-17, 1.6D-17, -2.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.966341 1 As dxx 23 -0.673909 1 As dzz - 21 -0.292432 1 As dyy - - Vector 14 Occ=1.000000D+00 E=-1.552555D+00 - MO Center= 2.6D-18, -9.9D-17, 3.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.947257 1 As dyy 23 -0.727044 1 As dzz - 18 -0.220213 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-4.598793D-01 - MO Center= 4.7D-16, -4.5D-16, -1.4D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.652750 1 As s 5 0.487027 1 As s - 3 -0.437742 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.336692D-01 - MO Center= -1.3D-15, 4.7D-16, 8.6D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.538365 1 As pz 13 0.494058 1 As py - 12 -0.271782 1 As px 17 -0.244716 1 As pz - 16 -0.224576 1 As py 11 -0.216054 1 As pz - 10 -0.198273 1 As py - - Vector 17 Occ=0.000000D+00 E=-1.336692D-01 - MO Center= -8.4D-17, -6.5D-16, 4.3D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.563472 1 As pz 13 -0.457104 1 As py - 12 0.285220 1 As px 17 -0.256128 1 As pz - 11 -0.226130 1 As pz 16 0.207779 1 As py - 10 0.183443 1 As py - - Vector 18 Occ=0.000000D+00 E=-1.336692D-01 - MO Center= -1.6D-15, -1.2D-15, -1.1D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.672740 1 As px 13 0.393393 1 As py - 15 -0.305797 1 As px 9 -0.269981 1 As px - 16 -0.178818 1 As py 10 -0.157874 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.049330D-01 - MO Center= -1.1D-13, -5.0D-14, -1.3D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.090267 1 As s 4 -1.744795 1 As s - 24 -0.575634 1 As dxx 27 -0.575634 1 As dyy - 29 -0.575634 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.091581D-01 - MO Center= -2.0D-15, 4.1D-14, -1.4D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.267823 1 As py 13 1.157794 1 As py - 10 -0.322469 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.091581D-01 - MO Center= 8.2D-14, 3.5D-15, -2.0D-14, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.232849 1 As px 12 1.125855 1 As px - 9 -0.313573 1 As px 17 -0.299926 1 As pz - 14 -0.273897 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.091581D-01 - MO Center= 3.7D-14, 6.2D-15, 1.5D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.233503 1 As pz 14 1.126453 1 As pz - 11 -0.313739 1 As pz 15 0.297902 1 As px - 12 0.272049 1 As px - - Vector 23 Occ=0.000000D+00 E= 4.243279D-01 - MO Center= -6.8D-17, 2.1D-16, -8.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.536997 1 As dxy 28 0.806439 1 As dyz - 19 -0.372131 1 As dxy 26 -0.301206 1 As dxz - 22 -0.195251 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 4.243279D-01 - MO Center= 1.6D-16, -2.1D-16, -4.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.551438 1 As dyz 25 -0.779024 1 As dxy - 22 -0.375627 1 As dyz 26 0.252123 1 As dxz - 19 0.188614 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 4.243279D-01 - MO Center= 4.5D-16, 4.2D-16, 4.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.937762 1 As dxx 26 0.645171 1 As dxz - 29 -0.602090 1 As dzz 27 -0.335672 1 As dyy - 18 -0.227046 1 As dxx 20 -0.156206 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 4.243279D-01 - MO Center= 6.9D-16, 2.4D-16, -1.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.586360 1 As dxz 25 0.394548 1 As dxy - 20 -0.384082 1 As dxz 24 -0.381917 1 As dxx - 27 0.255911 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 4.243279D-01 - MO Center= 6.2D-17, 4.3D-17, 3.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.919189 1 As dyy 29 -0.806898 1 As dzz - 28 0.260032 1 As dyz 21 -0.222550 1 As dyy - 26 -0.203582 1 As dxz 23 0.195362 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.176355D+00 - MO Center= 2.1D-16, -1.3D-16, 2.8D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.445288 1 As s 24 -1.822427 1 As dxx - 27 -1.822427 1 As dyy 29 -1.822427 1 As dzz - 4 0.749942 1 As s 3 -0.624600 1 As s - 2 0.177232 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 9 7 8 10 - overlap 1.000 1.000 0.726 0.813 0.769 1.000 0.868 0.931 0.834 0.987 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 17 16 18 19 20 - overlap 0.944 0.957 0.996 0.996 1.000 0.787 0.787 0.714 1.000 0.871 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 21 23 24 25 26 27 28 29 - overlap 0.793 0.920 0.796 0.758 0.834 0.772 0.878 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 7.8s wall: 7.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 revPBE (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 690.9 - Time prior to 1st pass: 690.9 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.1648190645 -2.24D+03 2.00D-02 8.34D-02 692.1 - 6.92D-03 6.78D-02 - d= 0,ls=0.0,diis 2 -2235.1840975269 -1.93D-02 7.60D-03 3.65D-03 693.3 - 4.19D-03 1.56D-03 - d= 0,ls=0.0,diis 3 -2235.1863156894 -2.22D-03 2.19D-03 1.19D-03 694.5 - 1.14D-03 7.79D-04 - d= 0,ls=0.0,diis 4 -2235.1869524993 -6.37D-04 1.23D-04 2.19D-06 695.7 - 7.14D-05 1.62D-06 - d= 0,ls=0.0,diis 5 -2235.1869538943 -1.40D-06 2.99D-06 1.82D-09 696.9 - 2.95D-06 1.05D-09 - d= 0,ls=0.0,diis 6 -2235.1869538956 -1.30D-09 3.04D-08 3.83D-13 698.1 - 2.22D-08 3.13D-13 - - - Total DFT energy = -2235.186953895576 - One electron energy = -3111.089874288456 - Coulomb energy = 958.576940575451 - Exchange-Corr. energy = -82.674020182570 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000010536 - - Total iterative time = 7.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.768114D+01 - MO Center= 1.2D-17, 7.5D-18, 7.3D-19, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.828326 1 As py 6 0.452896 1 As px - 8 -0.308023 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.807842D+00 - MO Center= 1.3D-16, -2.2D-17, 1.9D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.132264 1 As s 2 -0.488098 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.908253D+00 - MO Center= -1.6D-16, 1.0D-16, -7.5D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 -0.775093 1 As pz 10 0.750776 1 As py - 8 -0.309732 1 As pz 7 0.300015 1 As py - - Vector 8 Occ=1.000000D+00 E=-4.908253D+00 - MO Center= -1.4D-16, -1.0D-16, -3.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.735329 1 As pz 10 0.713020 1 As py - 9 -0.353450 1 As px 8 0.293842 1 As pz - 7 0.284927 1 As py - - Vector 9 Occ=1.000000D+00 E=-4.908253D+00 - MO Center= -2.0D-16, 7.7D-18, -8.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.019562 1 As px 6 0.407423 1 As px - 10 0.319328 1 As py 11 0.180431 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.560161D+00 - MO Center= -5.7D-17, 5.1D-17, 2.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.426488 1 As dxz 21 -0.540838 1 As dyy - 23 0.271953 1 As dzz 18 0.268885 1 As dxx - - Vector 11 Occ=1.000000D+00 E=-1.560161D+00 - MO Center= 1.0D-16, 5.4D-17, -4.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.899850 1 As dxz 21 0.791343 1 As dyy - 18 -0.643916 1 As dxx - - Vector 12 Occ=1.000000D+00 E=-1.560161D+00 - MO Center= -3.1D-18, 1.1D-16, 2.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.705953 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.560161D+00 - MO Center= 9.1D-17, 8.1D-18, 1.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.938946 1 As dzz 18 -0.699769 1 As dxx - 20 -0.278283 1 As dxz 21 -0.239177 1 As dyy - - Vector 14 Occ=1.000000D+00 E=-1.560161D+00 - MO Center= 2.9D-16, -2.0D-16, -2.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.707724 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-5.432208D-01 - MO Center= 4.9D-16, -6.3D-16, -1.1D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.649466 1 As s 5 0.416365 1 As s - 3 -0.413852 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.177472D-01 - MO Center= -8.7D-17, -3.1D-16, -4.5D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.805283 1 As py 10 -0.318320 1 As py - 16 -0.292682 1 As py 12 0.189031 1 As px - - Vector 17 Occ=1.000000D+00 E=-2.177472D-01 - MO Center= 6.0D-16, -1.1D-16, -7.6D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.748483 1 As pz 12 0.348336 1 As px - 11 -0.295868 1 As pz 17 -0.272038 1 As pz - - Vector 18 Occ=1.000000D+00 E=-2.177472D-01 - MO Center= -1.1D-15, -1.7D-16, -1.9D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.726510 1 As px 14 -0.352118 1 As pz - 9 -0.287182 1 As px 15 -0.264052 1 As px - 13 -0.181889 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.550053D-01 - MO Center= -5.5D-14, -1.5D-13, -2.4D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.066242 1 As s 4 -1.751674 1 As s - 24 -0.561643 1 As dxx 27 -0.561643 1 As dyy - 29 -0.561643 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.590522D-01 - MO Center= 3.5D-14, 1.3D-13, -1.3D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.232253 1 As py 13 1.080884 1 As py - 15 0.337735 1 As px 10 -0.297787 1 As py - 12 0.296247 1 As px - - Vector 21 Occ=0.000000D+00 E= 1.590522D-01 - MO Center= -2.5D-14, 7.5D-15, 4.3D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.218005 1 As px 12 1.068386 1 As px - 16 -0.353751 1 As py 13 -0.310297 1 As py - 9 -0.294344 1 As px 17 -0.198007 1 As pz - 14 -0.173684 1 As pz - - Vector 22 Occ=0.000000D+00 E= 1.590522D-01 - MO Center= 4.4D-14, 1.3D-14, 2.5D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.262262 1 As pz 14 1.107207 1 As pz - 11 -0.305039 1 As pz 15 0.224237 1 As px - 12 0.196691 1 As px - - Vector 23 Occ=0.000000D+00 E= 3.283000D-01 - MO Center= 7.4D-17, -2.0D-16, 2.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.308226 1 As dxy 26 -0.994805 1 As dxz - 28 0.618457 1 As dyz 19 -0.325051 1 As dxy - 20 0.247176 1 As dxz 22 -0.153666 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 3.283000D-01 - MO Center= -1.5D-16, 3.8D-16, 2.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.144780 1 As dxy 28 -1.063104 1 As dyz - 26 0.809905 1 As dxz 19 -0.284440 1 As dxy - 22 0.264146 1 As dyz 20 -0.201235 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 3.283000D-01 - MO Center= 5.1D-16, 5.9D-16, 6.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.219475 1 As dyz 26 1.013624 1 As dxz - 29 0.412802 1 As dzz 25 0.307400 1 As dxy - 22 -0.302999 1 As dyz 20 -0.251852 1 As dxz - 24 -0.247098 1 As dxx 27 -0.165704 1 As dyy - - Vector 26 Occ=0.000000D+00 E= 3.283000D-01 - MO Center= -8.6D-17, -1.1D-16, 1.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.980887 1 As dxx 27 -0.654681 1 As dyy - 29 -0.326206 1 As dzz 26 0.320935 1 As dxz - 18 -0.243718 1 As dxx 28 0.171809 1 As dyz - 21 0.162667 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 3.283000D-01 - MO Center= -2.1D-16, 2.1D-16, 7.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.861390 1 As dzz 27 -0.763148 1 As dyy - 26 -0.592346 1 As dxz 28 -0.312365 1 As dyz - 23 -0.214027 1 As dzz 21 0.189617 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.116311D+00 - MO Center= 6.7D-16, -2.1D-17, 2.4D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.474668 1 As s 24 -1.826491 1 As dxx - 27 -1.826491 1 As dyy 29 -1.826491 1 As dzz - 4 0.750728 1 As s 3 -0.631557 1 As s - 2 0.179073 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.767718D+01 - MO Center= -7.7D-18, -1.7D-18, 7.1D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.770206 1 As py 6 0.618228 1 As px - - Vector 6 Occ=1.000000D+00 E=-6.802632D+00 - MO Center= -6.6D-18, 2.4D-17, -1.8D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.131946 1 As s 2 -0.488295 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.902225D+00 - MO Center= 3.4D-17, 2.2D-16, -7.1D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.082252 1 As py 7 0.432425 1 As py - - Vector 8 Occ=1.000000D+00 E=-4.902225D+00 - MO Center= 8.5D-17, -2.5D-17, -5.7D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.777991 1 As pz 9 0.754394 1 As px - 8 0.310854 1 As pz 6 0.301426 1 As px - - Vector 9 Occ=1.000000D+00 E=-4.902225D+00 - MO Center= -6.2D-17, 6.5D-17, 1.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.778331 1 As px 11 -0.752575 1 As pz - 6 0.310990 1 As px 8 -0.300699 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.550333D+00 - MO Center= -7.4D-18, -2.6D-18, -7.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.225792 1 As dyz 20 -0.876851 1 As dxz - 21 0.409880 1 As dyy 19 0.397026 1 As dxy - 23 -0.270088 1 As dzz - - Vector 11 Occ=1.000000D+00 E=-1.550333D+00 - MO Center= 5.3D-17, -1.3D-16, 2.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.892404 1 As dyy 22 -0.567761 1 As dyz - 23 -0.539437 1 As dzz 20 0.440202 1 As dxz - 18 -0.352967 1 As dxx - - Vector 12 Occ=1.000000D+00 E=-1.550333D+00 - MO Center= -9.2D-17, -2.4D-17, 1.6D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.405340 1 As dxz 22 0.920515 1 As dyz - 19 0.319076 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.550333D+00 - MO Center= -1.1D-17, -8.2D-18, -3.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.911215 1 As dxx 23 -0.782824 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.550333D+00 - MO Center= 5.4D-17, 2.9D-17, -1.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.637017 1 As dxy 22 -0.509026 1 As dyz - - Vector 15 Occ=1.000000D+00 E=-4.539479D-01 - MO Center= 2.4D-16, -8.4D-17, -1.2D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.649593 1 As s 5 0.495147 1 As s - 3 -0.437220 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.291638D-01 - MO Center= -3.5D-16, 1.1D-15, -1.7D-15, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -0.539781 1 As pz 13 0.492602 1 As py - 17 0.259284 1 As pz 16 -0.236621 1 As py - 12 -0.232299 1 As px 11 0.217599 1 As pz - 10 -0.198580 1 As py - - Vector 17 Occ=0.000000D+00 E=-1.291638D-01 - MO Center= 4.5D-16, -1.2D-16, -3.3D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.606313 1 As px 14 -0.430903 1 As pz - 15 -0.291242 1 As px 9 -0.244419 1 As px - 17 0.206984 1 As pz 13 -0.186251 1 As py - 11 0.173707 1 As pz - - Vector 18 Occ=0.000000D+00 E=-1.291638D-01 - MO Center= 2.3D-16, 4.8D-18, -4.5D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.557348 1 As py 12 0.407927 1 As px - 14 0.333079 1 As pz 16 -0.267722 1 As py - 10 -0.224680 1 As py 15 -0.195948 1 As px - 9 -0.164445 1 As px 17 -0.159994 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.044940D-01 - MO Center= 1.2D-13, -3.0D-13, -3.7D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.108439 1 As s 4 -1.741232 1 As s - 24 -0.585904 1 As dxx 27 -0.585904 1 As dyy - 29 -0.585904 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.066651D-01 - MO Center= 3.0D-14, 2.8D-13, -1.4D-15, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.259197 1 As py 13 1.161994 1 As py - 10 -0.324528 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.066651D-01 - MO Center= 9.1D-14, -9.1D-15, 7.5D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.974282 1 As px 12 0.899073 1 As px - 17 0.802511 1 As pz 14 0.740562 1 As pz - 9 -0.251098 1 As px 11 -0.206828 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.066651D-01 - MO Center= -2.4D-13, 2.7D-14, 3.0D-13, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.979093 1 As pz 14 0.903513 1 As pz - 15 -0.797740 1 As px 12 -0.736159 1 As px - 11 -0.252338 1 As pz 9 0.205599 1 As px - - Vector 23 Occ=0.000000D+00 E= 4.300734D-01 - MO Center= 7.5D-17, -2.0D-16, 3.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.683072 1 As dyz 22 -0.406789 1 As dyz - 26 -0.391924 1 As dxz 25 0.369494 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 4.300734D-01 - MO Center= -2.8D-16, 3.0D-16, 2.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.683590 1 As dxy 19 -0.406914 1 As dxy - 28 -0.405470 1 As dyz 24 -0.176322 1 As dxx - 27 0.160975 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 4.300734D-01 - MO Center= -1.3D-16, 9.3D-18, 3.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.014970 1 As dzz 24 -0.532757 1 As dxx - 27 -0.482213 1 As dyy 23 -0.245312 1 As dzz - 26 0.184601 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 4.300734D-01 - MO Center= 9.1D-18, 3.8D-16, 1.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 -0.847190 1 As dyy 24 0.838379 1 As dxx - 26 0.382000 1 As dxz 25 0.374183 1 As dxy - 21 0.204761 1 As dyy 18 -0.202631 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 4.300734D-01 - MO Center= -2.3D-16, 9.3D-17, 4.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.667259 1 As dxz 20 -0.402967 1 As dxz - 28 0.359992 1 As dyz 27 0.258209 1 As dyy - 24 -0.154413 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.179296D+00 - MO Center= -2.7D-16, 4.7D-16, 3.0D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.428448 1 As s 24 -1.819463 1 As dxx - 27 -1.819463 1 As dyy 29 -1.819463 1 As dzz - 4 0.759700 1 As s 3 -0.622347 1 As s - 2 0.177935 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 7 7 8 12 - overlap 1.000 1.000 0.855 0.951 0.899 1.000 0.654 0.700 0.766 0.730 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 10 13 14 15 18 16 17 19 20 - overlap 0.813 0.773 0.904 0.964 1.000 0.814 0.808 0.985 1.000 0.981 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 21 24 24 27 26 25 28 29 - overlap 0.735 0.753 0.656 0.723 0.663 0.921 0.796 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7506 (Exact = 3.7500) - - - Task times cpu: 7.8s wall: 7.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 RPBE (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 698.7 - Time prior to 1st pass: 698.7 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.2267562679 -2.24D+03 1.99D-02 7.95D-02 699.9 - 6.80D-03 6.42D-02 - d= 0,ls=0.0,diis 2 -2235.2456355895 -1.89D-02 7.72D-03 3.70D-03 701.1 - 4.37D-03 1.60D-03 - d= 0,ls=0.0,diis 3 -2235.2478711115 -2.24D-03 2.26D-03 1.25D-03 702.3 - 1.20D-03 8.13D-04 - d= 0,ls=0.0,diis 4 -2235.2485531923 -6.82D-04 1.33D-04 2.34D-06 703.5 - 6.95D-05 1.63D-06 - d= 0,ls=0.0,diis 5 -2235.2485547523 -1.56D-06 3.36D-06 2.32D-09 704.7 - 3.95D-06 1.27D-09 - d= 0,ls=0.0,diis 6 -2235.2485547539 -1.61D-09 4.21D-08 5.31D-13 705.9 - 8.56D-08 5.06D-13 - - - Total DFT energy = -2235.248554753920 - One electron energy = -3111.064889063995 - Coulomb energy = 958.551620693930 - Exchange-Corr. energy = -82.735286383854 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000010598 - - Total iterative time = 7.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.768017D+01 - MO Center= -2.6D-18, -3.7D-17, -1.1D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.711545 1 As py 6 0.544538 1 As px - 8 0.428136 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.809824D+00 - MO Center= -1.7D-16, 6.4D-17, -4.8D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.132514 1 As s 2 -0.488085 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.909250D+00 - MO Center= -2.8D-17, -1.4D-16, -3.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.749517 1 As py 11 0.749265 1 As pz - 7 0.299507 1 As py 8 0.299407 1 As pz - 9 0.225718 1 As px - - Vector 8 Occ=1.000000D+00 E=-4.909250D+00 - MO Center= -4.9D-18, -2.8D-16, 1.8D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.780688 1 As pz 10 -0.692771 1 As py - 8 0.311963 1 As pz 9 -0.291062 1 As px - 7 -0.276832 1 As py - - Vector 9 Occ=1.000000D+00 E=-4.909250D+00 - MO Center= 1.3D-16, 1.4D-16, -1.5D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.019047 1 As px 6 0.407212 1 As px - 10 -0.363888 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.560436D+00 - MO Center= 3.3D-17, -2.5D-16, -1.8D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.703227 1 As dyz 20 -0.186552 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.560436D+00 - MO Center= 4.0D-17, -3.7D-17, -1.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.586272 1 As dxy 20 0.639267 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.560436D+00 - MO Center= 5.8D-16, 2.4D-17, 1.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.579808 1 As dxz 19 -0.648470 1 As dxy - 22 0.152203 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.560436D+00 - MO Center= -1.6D-17, 6.3D-17, 3.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.986911 1 As dxx 21 -0.558499 1 As dyy - 23 -0.428412 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.560436D+00 - MO Center= 1.4D-18, -2.4D-17, 1.3D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.892217 1 As dzz 21 0.817335 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-5.433877D-01 - MO Center= 9.9D-16, 6.9D-16, -6.4D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.649676 1 As s 3 -0.412916 1 As s - 5 0.413976 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.180171D-01 - MO Center= 4.1D-15, 1.3D-15, 1.6D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.710878 1 As pz 12 0.402540 1 As px - 11 -0.281017 1 As pz 17 -0.259369 1 As pz - 9 -0.159128 1 As px - - Vector 17 Occ=1.000000D+00 E=-2.180171D-01 - MO Center= -1.3D-15, -9.5D-16, -1.1D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.658569 1 As px 13 0.398760 1 As py - 14 -0.301474 1 As pz 9 -0.260339 1 As px - 15 -0.240284 1 As px 10 -0.157634 1 As py - - Vector 18 Occ=1.000000D+00 E=-2.180171D-01 - MO Center= -2.5D-16, -9.7D-16, -1.0D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.713006 1 As py 12 -0.296407 1 As px - 14 0.295592 1 As pz 10 -0.281858 1 As py - 16 -0.260146 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.557230D-01 - MO Center= 3.5D-13, -2.4D-13, -7.4D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.069085 1 As s 4 -1.750755 1 As s - 24 -0.563110 1 As dxx 27 -0.563110 1 As dyy - 29 -0.563110 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.566601D-01 - MO Center= -5.1D-13, -1.1D-13, 5.0D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.905163 1 As px 17 -0.888711 1 As pz - 12 0.794502 1 As px 14 -0.780061 1 As pz - 9 -0.218891 1 As px 11 0.214912 1 As pz - 16 0.195513 1 As py 13 0.171611 1 As py - - Vector 21 Occ=0.000000D+00 E= 1.566601D-01 - MO Center= 1.2D-13, -4.9D-14, 1.1D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.901273 1 As px 17 0.837562 1 As pz - 12 0.791087 1 As px 14 0.735165 1 As pz - 16 -0.365442 1 As py 13 -0.320765 1 As py - 9 -0.217950 1 As px 11 -0.202543 1 As pz - - Vector 22 Occ=0.000000D+00 E= 1.566601D-01 - MO Center= 4.1D-14, 4.0D-13, 1.3D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.214734 1 As py 13 1.066226 1 As py - 17 0.395013 1 As pz 14 0.346720 1 As pz - 10 -0.293753 1 As py - - Vector 23 Occ=0.000000D+00 E= 3.277634D-01 - MO Center= 9.8D-16, 1.2D-15, -1.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.883274 1 As dxx 27 -0.839307 1 As dyy - 25 -0.391442 1 As dxy 18 -0.219402 1 As dxx - 21 0.208481 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 3.277634D-01 - MO Center= -1.7D-16, -1.6D-16, -4.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.011764 1 As dxy 29 -0.828964 1 As dzz - 24 0.498372 1 As dxx 27 0.330592 1 As dyy - 19 -0.251318 1 As dxy 23 0.205911 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 3.277634D-01 - MO Center= -7.5D-16, 9.3D-16, 6.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.382925 1 As dxy 29 0.594136 1 As dzz - 27 -0.477652 1 As dyy 19 -0.343513 1 As dxy - 26 -0.157649 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 3.277634D-01 - MO Center= -2.6D-15, 2.2D-15, -5.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.318992 1 As dxz 28 -1.171208 1 As dyz - 20 -0.327632 1 As dxz 22 0.290923 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 3.277634D-01 - MO Center= -1.8D-15, -2.4D-15, 3.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.324069 1 As dyz 26 1.161920 1 As dxz - 22 -0.328893 1 As dyz 20 -0.288616 1 As dxz - 25 0.152850 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.115560D+00 - MO Center= -2.7D-16, 5.7D-16, 1.8D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.472725 1 As s 24 -1.826192 1 As dxx - 27 -1.826192 1 As dyy 29 -1.826192 1 As dzz - 4 0.752705 1 As s 3 -0.630765 1 As s - 2 0.179282 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.767622D+01 - MO Center= -6.4D-17, 9.9D-18, 1.8D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.979885 1 As px - - Vector 6 Occ=1.000000D+00 E=-6.804807D+00 - MO Center= 3.4D-17, 2.3D-17, 3.8D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.132104 1 As s 2 -0.488285 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.903428D+00 - MO Center= 3.9D-17, 5.2D-17, 1.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.009134 1 As py 7 0.403204 1 As py - 9 0.382524 1 As px 6 0.152839 1 As px - - Vector 8 Occ=1.000000D+00 E=-4.903428D+00 - MO Center= -9.7D-19, 7.0D-17, -1.8D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.009142 1 As pz 8 0.403207 1 As pz - 9 0.325034 1 As px 10 -0.226608 1 As py - - Vector 9 Occ=1.000000D+00 E=-4.903428D+00 - MO Center= -1.6D-16, -7.7D-17, 1.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.960934 1 As px 6 0.383945 1 As px - 11 -0.382501 1 As pz 10 -0.325062 1 As py - 8 -0.152830 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.550787D+00 - MO Center= -2.1D-19, -1.2D-17, 2.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.715295 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.550787D+00 - MO Center= -3.3D-16, 1.4D-16, 2.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.676881 1 As dxy 20 0.365843 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.550787D+00 - MO Center= 3.0D-17, 2.3D-17, -1.0D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.675707 1 As dxz 19 -0.367795 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.550787D+00 - MO Center= -4.8D-17, -2.1D-17, 8.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.989077 1 As dxx 23 -0.549135 1 As dzz - 21 -0.439942 1 As dyy - - Vector 14 Occ=1.000000D+00 E=-1.550787D+00 - MO Center= 2.7D-18, -7.0D-17, -1.6D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.888559 1 As dyy 23 -0.825517 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-4.526029D-01 - MO Center= 2.3D-16, 1.5D-18, 4.7D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.643775 1 As s 5 0.509065 1 As s - 3 -0.438421 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.293522D-01 - MO Center= 4.7D-15, 4.9D-15, 2.7D-15, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.726616 1 As pz 17 -0.363457 1 As pz - 11 -0.293987 1 As pz 13 0.187677 1 As py - - Vector 17 Occ=0.000000D+00 E=-1.293522D-01 - MO Center= -2.1D-15, -2.1D-15, 4.5D-15, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.597054 1 As py 12 0.414792 1 As px - 16 -0.298650 1 As py 10 -0.241567 1 As py - 14 -0.211585 1 As pz 15 -0.207481 1 As px - 9 -0.167824 1 As px - - Vector 18 Occ=0.000000D+00 E=-1.293522D-01 - MO Center= -2.4D-16, 4.2D-16, -1.0D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.625412 1 As px 13 -0.426143 1 As py - 15 -0.312835 1 As px 9 -0.253041 1 As px - 16 0.213159 1 As py 10 0.172417 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.982364D-01 - MO Center= 7.9D-14, 1.6D-14, 4.0D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.111583 1 As s 4 -1.742837 1 As s - 24 -0.588407 1 As dxx 27 -0.588407 1 As dyy - 29 -0.588407 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.060601D-01 - MO Center= -2.0D-14, -1.1D-14, 2.0D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.836187 1 As pz 15 0.817718 1 As px - 14 -0.777668 1 As pz 12 0.760491 1 As px - 16 0.476488 1 As py 13 0.443142 1 As py - 11 0.217665 1 As pz 9 -0.212858 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.060601D-01 - MO Center= -6.1D-14, 1.7D-14, -5.0D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.955293 1 As px 12 0.888439 1 As px - 17 0.781147 1 As pz 14 0.726480 1 As pz - 16 -0.268581 1 As py 9 -0.248670 1 As px - 13 -0.249785 1 As py 11 -0.203338 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.060601D-01 - MO Center= 2.2D-15, -2.2D-14, -1.0D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.138304 1 As py 13 1.058641 1 As py - 17 0.534334 1 As pz 14 0.496939 1 As pz - 10 -0.296309 1 As py - - Vector 23 Occ=0.000000D+00 E= 4.312218D-01 - MO Center= 8.7D-16, 2.3D-15, -2.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.831586 1 As dyy 28 -0.701200 1 As dyz - 25 0.622168 1 As dxy 29 -0.624886 1 As dzz - 24 -0.206700 1 As dxx 21 -0.200828 1 As dyy - 22 0.169340 1 As dyz 19 -0.150254 1 As dxy - 23 0.150910 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 4.312218D-01 - MO Center= 4.4D-16, -2.9D-16, -3.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.936623 1 As dxx 25 0.686449 1 As dxy - 29 -0.537959 1 As dzz 27 -0.398664 1 As dyy - 18 -0.226195 1 As dxx 19 -0.165778 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 4.312218D-01 - MO Center= 1.4D-15, -4.5D-16, 4.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.379970 1 As dxy 29 0.593204 1 As dzz - 28 -0.402350 1 As dyz 19 -0.333263 1 As dxy - 27 -0.309640 1 As dyy 24 -0.283564 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 4.312218D-01 - MO Center= 2.9D-16, -1.3D-15, -4.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.346306 1 As dyz 26 -0.903566 1 As dxz - 25 0.551788 1 As dxy 22 -0.325133 1 As dyz - 27 0.249257 1 As dyy 20 0.218211 1 As dxz - 24 -0.171624 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 4.312218D-01 - MO Center= -4.9D-15, -3.7D-15, -3.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.517965 1 As dxz 28 0.811046 1 As dyz - 20 -0.366589 1 As dxz 25 0.248138 1 As dxy - 22 -0.195868 1 As dyz 27 0.185510 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.181608D+00 - MO Center= -6.4D-17, 2.2D-16, 8.8D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.423282 1 As s 24 -1.818520 1 As dxx - 27 -1.818520 1 As dyy 29 -1.818520 1 As dzz - 4 0.761725 1 As s 3 -0.621950 1 As s - 2 0.177947 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 8 9 10 - overlap 1.000 1.000 0.743 0.682 0.905 1.000 0.783 0.724 0.916 0.997 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 0.985 0.983 0.990 0.990 1.000 0.850 0.917 0.769 1.000 0.971 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 24 24 25 26 27 28 29 - overlap 0.994 0.972 0.673 0.719 0.949 0.869 0.919 1.000 1.000 + beta 22 19 27 26 25 23 24 28 29 + overlap 0.965 1.000 1.000 0.837 0.837 0.858 0.858 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7507 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.90E-4 2.91E-4 2.92E-4 4.87E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.40E-2 6.50E-2 6.60E-2 6.75E-2 6.75E-2 6.75E-2 6.75E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.51 0.51 0.51 0.51 0.51 0.51 8.58E-2 0.0 0.0 0.0 +dft:xcrho 54 63 72 0.11 0.12 0.12 0.11 0.11 0.12 1.63E-3 0.0 0.0 0.0 +dft:tabcd 54 63 72 0.15 0.16 0.16 0.15 0.16 0.16 2.24E-3 0.0 0.0 0.0 +dft:ebf 54 63 72 4.30E-2 4.42E-2 4.60E-2 4.55E-2 4.64E-2 4.78E-2 6.64E-4 0.0 0.0 0.0 +dft:excf 54 63 72 1.10E-2 1.35E-2 1.70E-2 1.33E-2 1.42E-2 1.48E-2 2.05E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 1.84E-3 1.84E-3 1.85E-3 1.42E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.63E-5 4.85E-5 5.03E-5 8.38E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 2.50E-3 3.00E-3 1.47E-3 1.47E-3 1.47E-3 1.23E-4 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 3.50E-3 4.00E-3 4.81E-3 4.81E-3 4.82E-3 8.03E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.51 0.51 0.52 0.52 0.52 0.52 8.59E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 6.50E-3 7.00E-3 3.70E-3 3.79E-3 3.83E-3 4.21E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.50E-3 4.00E-3 4.32E-3 4.36E-3 4.37E-3 4.37E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.59 0.59 0.60 0.60 0.60 0.60 0.60 0.0 0.0 0.0 +dft:total 1 1 1 0.64 0.68 0.72 0.73 0.73 0.73 0.73 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s - Task times cpu: 7.8s wall: 7.9s - - + Task times cpu: 0.6s wall: 0.7s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 T T F F F 1.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -50079,12 +32664,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + OPTC Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -50096,7 +32681,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -50111,7 +32696,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -50120,17 +32705,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBEOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 111, 5656 (1999) doi:10.1063/1.479954) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -50139,413 +32719,2287 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 33.1 + Time prior to 1st pass: 33.1 - Time after variat. SCF: 706.5 - Time prior to 1st pass: 706.5 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2234.9428275510 -2.23D+03 1.99D-02 9.73D-02 707.7 - 7.08D-03 8.24D-02 - d= 0,ls=0.0,diis 2 -2234.9608833060 -1.81D-02 8.91D-03 4.26D-03 708.9 - 4.34D-03 1.78D-03 - d= 0,ls=0.0,diis 3 -2234.9634754719 -2.59D-03 2.72D-03 1.63D-03 710.1 - 1.29D-03 9.94D-04 - d= 0,ls=0.0,diis 4 -2234.9644122639 -9.37D-04 1.55D-04 3.71D-06 711.2 - 7.72D-05 2.88D-06 - d= 0,ls=0.0,diis 5 -2234.9644145304 -2.27D-06 2.36D-06 8.01D-10 712.4 - 3.37D-06 6.83D-10 - d= 0,ls=0.0,diis 6 -2234.9644145313 -8.39D-10 7.72D-08 7.15D-13 713.6 - 4.57D-08 2.45D-13 + d= 0,ls=0.0,diis 1 -2234.7356327530 -2.23D+03 1.18D-02 1.90D-02 33.2 + 2.82D-03 3.77D-03 + d= 0,ls=0.0,diis 2 -2234.7521825415 -1.65D-02 2.43D-03 1.75D-03 33.3 + 1.19D-03 5.99D-04 + d= 0,ls=0.0,diis 3 -2234.7531525742 -9.70D-04 1.10D-03 1.02D-04 33.4 + 7.31D-04 5.31D-05 + d= 0,ls=0.0,diis 4 -2234.7532783708 -1.26D-04 1.56D-04 1.25D-06 33.5 + 2.73D-04 4.98D-06 + d= 0,ls=0.0,diis 5 -2234.7532834498 -5.08D-06 2.23D-05 5.25D-08 33.6 + 4.87D-05 1.26D-07 + d= 0,ls=0.0,diis 6 -2234.7532835725 -1.23D-07 2.18D-06 8.84D-10 33.7 + 7.88D-07 6.31D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2234.964414531267 - One electron energy = -3110.836683735671 - Coulomb energy = 958.310913305204 - Exchange-Corr. energy = -82.438644100801 + Total DFT energy = -2234.753283572512 + One electron energy = -3112.244068648479 + Coulomb energy = 959.816391585705 + Exchange-Corr. energy = -82.325606509738 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 33.000000011139 - - Total iterative time = 7.1s + Numeric. integr. density = 33.000000009827 + Total iterative time = 0.6s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.769213D+01 - MO Center= 1.8D-17, 3.8D-17, -2.9D-17, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.030417D+01 + MO Center= 9.5D-16, -1.1D-16, 2.6D-15, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.679595 1 As py 8 -0.638694 1 As pz - 6 0.341098 1 As px - - Vector 6 Occ=1.000000D+00 E=-6.793362D+00 - MO Center= -1.4D-16, -3.4D-17, -1.3D-16, r^2= 1.2D-01 + 6 0.986119 1 As px + + Vector 6 Occ=1.000000D+00 E=-8.127412D+00 + MO Center= -2.4D-16, 3.4D-16, 2.5D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.128933 1 As s 2 -0.488309 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.898935D+00 - MO Center= -4.4D-17, -3.3D-17, 3.9D-17, r^2= 1.3D-01 + 3 1.163481 1 As s 2 -0.485488 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.981453D+00 + MO Center= 1.5D-15, 5.9D-15, -1.3D-12, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.758037 1 As pz 10 0.751256 1 As py - 8 0.302921 1 As pz 7 0.300212 1 As py - 9 -0.185724 1 As px - - Vector 8 Occ=1.000000D+00 E=-4.898935D+00 - MO Center= -5.1D-17, 2.5D-17, 3.2D-18, r^2= 1.3D-01 + 11 1.085276 1 As pz 8 0.434359 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.981453D+00 + MO Center= 1.6D-15, -5.1D-15, 8.2D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.696163 1 As px 11 0.664028 1 As pz - 10 -0.497918 1 As py 6 0.278196 1 As px - 8 0.265354 1 As pz 7 -0.198974 1 As py - - Vector 9 Occ=1.000000D+00 E=-4.898935D+00 - MO Center= 8.8D-17, 7.1D-17, -5.1D-17, r^2= 1.3D-01 + 10 1.041775 1 As py 7 0.416949 1 As py + 9 -0.304189 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.981453D+00 + MO Center= -2.3D-15, -6.0D-16, 8.2D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.808926 1 As px 10 0.600992 1 As py - 11 -0.397423 1 As pz 6 0.323257 1 As px - 7 0.240164 1 As py 8 -0.158816 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.555814D+00 - MO Center= -4.1D-18, 1.3D-16, 1.7D-16, r^2= 1.6D-01 + 9 1.041779 1 As px 6 0.416950 1 As px + 10 0.304186 1 As py + + Vector 10 Occ=1.000000D+00 E=-2.183487D+00 + MO Center= 1.2D-15, 1.8D-15, -9.9D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.710307 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.555814D+00 - MO Center= 1.3D-16, 7.5D-18, 3.4D-17, r^2= 1.6D-01 + 19 1.675482 1 As dxy 18 0.194701 1 As dxx + 21 -0.193732 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.183487D+00 + MO Center= -7.7D-17, 2.1D-15, -1.0D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.699451 1 As dxz 19 -0.189530 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.555814D+00 - MO Center= 4.6D-17, 5.6D-17, 1.8D-17, r^2= 1.6D-01 + 18 0.838406 1 As dxx 21 -0.837076 1 As dyy + 19 -0.388420 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-2.183487D+00 + MO Center= -1.1D-15, -2.6D-15, -5.3D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.908491 1 As dxx 19 -0.636682 1 As dxy - 21 -0.573464 1 As dyy 23 -0.335027 1 As dzz - - Vector 13 Occ=1.000000D+00 E=-1.555814D+00 - MO Center= 1.2D-16, -1.4D-16, -1.1D-17, r^2= 1.6D-01 + 22 1.716945 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.183487D+00 + MO Center= 1.6D-15, -2.1D-15, -5.3D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.578882 1 As dxy 18 0.368974 1 As dxx - 21 -0.198136 1 As dyy 20 0.192680 1 As dxz - 23 -0.170838 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.555814D+00 - MO Center= 4.1D-18, -6.1D-17, -1.0D-16, r^2= 1.6D-01 + 20 1.716925 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-2.183487D+00 + MO Center= -1.8D-15, 5.9D-16, -7.3D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.915695 1 As dzz 21 -0.781808 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-5.331736D-01 - MO Center= -6.2D-16, -1.3D-16, -2.0D-16, r^2= 1.2D+00 + 23 0.992981 1 As dzz 21 -0.497810 1 As dyy + 18 -0.495171 1 As dxx + + Vector 15 Occ=1.000000D+00 E=-8.324721D-01 + MO Center= 2.4D-15, -2.7D-15, 5.4D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.659420 1 As s 5 0.429551 1 As s - 3 -0.420035 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.056254D-01 - MO Center= -2.6D-16, -4.4D-16, 4.7D-16, r^2= 2.1D+00 + 4 0.602237 1 As s 5 0.436125 1 As s + 3 -0.399857 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.801807D-01 + MO Center= -5.8D-17, -1.4D-15, -3.7D-11, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.771380 1 As pz 11 -0.306180 1 As pz - 17 -0.290903 1 As pz 13 0.272395 1 As py - - Vector 17 Occ=1.000000D+00 E=-2.056254D-01 - MO Center= 1.1D-15, 2.4D-16, 1.4D-17, r^2= 2.1D+00 + 14 0.836611 1 As pz 11 -0.326419 1 As pz + 17 -0.290449 1 As pz + + Vector 17 Occ=1.000000D+00 E=-3.801807D-01 + MO Center= 8.4D-17, 2.4D-15, 1.4D-11, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.817478 1 As px 9 -0.324478 1 As px - 15 -0.308287 1 As px - - Vector 18 Occ=1.000000D+00 E=-2.056254D-01 - MO Center= -5.1D-16, 2.4D-15, -2.6D-16, r^2= 2.1D+00 + 13 0.834061 1 As py 10 -0.325424 1 As py + 16 -0.289564 1 As py + + Vector 18 Occ=1.000000D+00 E=-3.801807D-01 + MO Center= -3.4D-16, -7.1D-16, 1.4D-11, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.772026 1 As py 10 -0.306437 1 As py - 16 -0.291146 1 As py 14 -0.274942 1 As pz - - Vector 19 Occ=0.000000D+00 E= 1.574762D-01 - MO Center= -8.6D-14, -5.0D-13, 9.2D-14, r^2= 4.1D+00 + 12 0.834061 1 As px 9 -0.325424 1 As px + 15 -0.289564 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.881934D-01 + MO Center= 9.4D-13, 5.5D-14, -1.6D-12, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.081225 1 As s 4 -1.745252 1 As s - 24 -0.569007 1 As dxx 27 -0.569007 1 As dyy - 29 -0.569007 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.591136D-01 - MO Center= 9.7D-15, 7.5D-15, -1.3D-13, r^2= 5.5D+00 + 15 1.283844 1 As px 12 1.117364 1 As px + 9 -0.304226 1 As px + + Vector 20 Occ=0.000000D+00 E= 2.881934D-01 + MO Center= 1.5D-13, -2.5D-12, -1.6D-12, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.275846 1 As pz 14 1.126314 1 As pz - 11 -0.311343 1 As pz - - Vector 21 Occ=0.000000D+00 E= 1.591136D-01 - MO Center= -2.7D-14, 4.9D-13, 2.6D-14, r^2= 5.5D+00 + 16 1.283844 1 As py 13 1.117364 1 As py + 10 -0.304226 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.881934D-01 + MO Center= 7.6D-15, 3.5D-15, -2.7D-09, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.277874 1 As py 13 1.128105 1 As py - 10 -0.311838 1 As py - - Vector 22 Occ=0.000000D+00 E= 1.591136D-01 - MO Center= 1.0D-13, 5.4D-15, 8.3D-15, r^2= 5.5D+00 + 17 1.286072 1 As pz 14 1.119303 1 As pz + 11 -0.304754 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.888580D-01 + MO Center= -1.1D-12, 2.4D-12, 2.7D-09, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.275922 1 As px 12 1.126382 1 As px - 9 -0.311362 1 As px - - Vector 23 Occ=0.000000D+00 E= 3.457468D-01 - MO Center= 3.8D-16, -3.6D-17, -4.8D-16, r^2= 1.8D+00 + 5 3.215020 1 As s 4 -1.724257 1 As s + 24 -0.646808 1 As dxx 27 -0.646808 1 As dyy + 29 -0.646808 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 5.189662D-01 + MO Center= 8.5D-16, -1.4D-14, -2.3D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.894050 1 As dxx 29 -0.862630 1 As dzz - 18 -0.222129 1 As dxx 23 0.214323 1 As dzz - 28 -0.165431 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 3.457468D-01 - MO Center= -4.3D-17, -1.3D-17, 6.2D-16, r^2= 1.8D+00 + 29 1.021404 1 As dzz 24 -0.510909 1 As dxx + 27 -0.510494 1 As dyy 23 -0.241272 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 5.189662D-01 + MO Center= 4.5D-16, -4.1D-15, -1.3D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.749152 1 As dyz 22 -0.434582 1 As dyz - 26 -0.153217 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 3.457468D-01 - MO Center= 3.2D-17, -7.1D-17, 1.1D-17, r^2= 1.8D+00 + 26 1.759471 1 As dxz 20 -0.415615 1 As dxz + 28 0.184563 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 5.189662D-01 + MO Center= 4.0D-15, 2.6D-14, -1.3D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.296138 1 As dxy 26 -1.185929 1 As dxz - 19 -0.322029 1 As dxy 20 0.294647 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 3.457468D-01 - MO Center= -9.5D-17, -1.2D-15, -3.6D-16, r^2= 1.8D+00 + 28 1.759469 1 As dyz 22 -0.415615 1 As dyz + 26 -0.184562 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 5.189662D-01 + MO Center= -1.0D-14, 2.4D-15, -8.6D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.918991 1 As dyy 26 -0.649726 1 As dxz - 29 -0.493719 1 As dzz 24 -0.425272 1 As dxx - 25 -0.378089 1 As dxy 21 -0.228326 1 As dyy - 20 0.161426 1 As dxz 28 -0.153225 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 3.457468D-01 - MO Center= 1.5D-16, -2.5D-16, -2.5D-16, r^2= 1.8D+00 + 25 1.597870 1 As dxy 24 -0.379575 1 As dxx + 27 0.379774 1 As dyy 19 -0.377442 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.189662D-01 + MO Center= 2.2D-15, -8.5D-15, -6.6D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.138659 1 As dxy 26 1.124522 1 As dxz - 27 0.428403 1 As dyy 19 -0.282903 1 As dxy - 20 -0.279391 1 As dxz 24 -0.223473 1 As dxx - 29 -0.204931 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.121315D+00 - MO Center= -2.7D-16, 2.8D-16, -5.2D-16, r^2= 2.6D+00 + 24 0.798849 1 As dxx 27 -0.799021 1 As dyy + 25 0.759350 1 As dxy 18 -0.188701 1 As dxx + 21 0.188742 1 As dyy 19 -0.179371 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.406458D+00 + MO Center= 1.7D-15, 1.4D-15, 1.5D-11, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.460498 1 As s 24 -1.824496 1 As dxx - 27 -1.824496 1 As dyy 29 -1.824496 1 As dzz - 4 0.752763 1 As s 3 -0.628939 1 As s - 2 0.178923 1 As s - - + 5 3.346930 1 As s 24 -1.806127 1 As dxx + 27 -1.806127 1 As dyy 29 -1.806127 1 As dzz + 4 0.856253 1 As s 3 -0.582638 1 As s + 2 0.188858 1 As s 18 -0.165540 1 As dxx + 21 -0.165540 1 As dyy 23 -0.165540 1 As dzz + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.768803D+01 - MO Center= -3.5D-17, 3.1D-18, -2.6D-17, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.029422D+01 + MO Center= -4.2D-16, -1.2D-16, -6.7D-14, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.785790 1 As px 8 0.607016 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.787599D+00 - MO Center= -1.6D-16, -1.2D-16, -4.2D-17, r^2= 1.2D-01 + 8 0.992678 1 As pz + + Vector 6 Occ=1.000000D+00 E=-8.110647D+00 + MO Center= -2.1D-18, -4.4D-16, 1.9D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.128756 1 As s 2 -0.488475 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.892416D+00 - MO Center= -4.0D-17, -5.8D-17, 1.4D-17, r^2= 1.3D-01 + 3 1.161778 1 As s 2 -0.485700 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.958591D+00 + MO Center= 2.9D-15, -7.2D-15, 7.5D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.820477 1 As pz 9 -0.650157 1 As px - 8 0.327839 1 As pz 10 0.280515 1 As py - 6 -0.259784 1 As px - - Vector 8 Occ=1.000000D+00 E=-4.892416D+00 - MO Center= 5.3D-17, 4.4D-18, -7.2D-17, r^2= 1.3D-01 + 10 1.010961 1 As py 7 0.404690 1 As py + 9 -0.394526 1 As px 6 -0.157929 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.958591D+00 + MO Center= -2.2D-16, -5.6D-16, 7.5D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.853645 1 As px 11 0.667183 1 As pz - 6 0.341092 1 As px 8 0.266587 1 As pz - - Vector 9 Occ=1.000000D+00 E=-4.892416D+00 - MO Center= 9.2D-18, 3.7D-16, 1.2D-18, r^2= 1.3D-01 + 9 1.010975 1 As px 6 0.404695 1 As px + 10 0.394529 1 As py 7 0.157931 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.958591D+00 + MO Center= -2.4D-15, 7.7D-15, -8.5D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.046496 1 As py 7 0.418150 1 As py - 11 -0.237190 1 As pz 9 0.152193 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.546091D+00 - MO Center= 1.8D-17, 4.1D-17, -1.3D-16, r^2= 1.6D-01 + 11 1.085215 1 As pz 8 0.434414 1 As pz + + Vector 10 Occ=1.000000D+00 E=-2.170359D+00 + MO Center= -1.5D-16, -9.5D-16, -1.2D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.710444 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.546091D+00 - MO Center= 2.1D-17, -3.7D-16, 2.3D-17, r^2= 1.6D-01 + 19 0.815947 1 As dxy 18 0.759290 1 As dxx + 21 -0.759174 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.170359D+00 + MO Center= -3.8D-16, 1.4D-16, -3.1D-19, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.129657 1 As dxy 18 0.662655 1 As dxx - 20 0.592658 1 As dxz 23 -0.355830 1 As dzz - 21 -0.306824 1 As dyy - - Vector 12 Occ=1.000000D+00 E=-1.546091D+00 - MO Center= 1.6D-16, 3.7D-17, -2.1D-16, r^2= 1.6D-01 + 19 1.518465 1 As dxy 18 -0.408164 1 As dxx + 21 0.407783 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-2.170359D+00 + MO Center= -2.6D-16, 1.2D-15, -7.8D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.835365 1 As dxy 20 0.816537 1 As dxz - 18 -0.714245 1 As dxx 23 0.462773 1 As dzz - 21 0.251472 1 As dyy - - Vector 13 Occ=1.000000D+00 E=-1.546091D+00 - MO Center= 1.9D-16, -5.0D-17, 7.1D-17, r^2= 1.6D-01 + 20 1.400282 1 As dxz 22 -1.005339 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.170359D+00 + MO Center= -1.7D-17, 9.0D-16, -7.8D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.388364 1 As dxz 19 -0.972252 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.546091D+00 - MO Center= 1.1D-17, -1.4D-16, 9.2D-18, r^2= 1.6D-01 + 22 1.400280 1 As dyz 20 1.005344 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-2.170359D+00 + MO Center= 3.1D-16, -8.3D-16, -1.0D-12, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.907574 1 As dyy 23 -0.794324 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-4.638054D-01 - MO Center= -6.2D-16, -6.4D-16, 3.3D-16, r^2= 1.3D+00 + 23 0.995238 1 As dzz 18 -0.497373 1 As dxx + 21 -0.497865 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-6.003115D-01 + MO Center= 4.2D-15, -8.2D-16, -5.8D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.643522 1 As s 5 0.500519 1 As s - 3 -0.438737 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.402374D-01 - MO Center= -5.9D-16, 9.5D-16, 1.6D-15, r^2= 2.3D+00 + 4 0.598805 1 As s 5 0.474364 1 As s + 3 -0.410681 1 As s + + Vector 16 Occ=0.000000D+00 E= 8.077993D-03 + MO Center= 5.6D-16, -5.5D-15, 1.3D-11, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.735619 1 As pz 17 -0.355426 1 As pz - 11 -0.297278 1 As pz 12 0.161105 1 As px - - Vector 17 Occ=0.000000D+00 E=-1.402374D-01 - MO Center= -5.5D-16, 4.7D-16, -1.2D-15, r^2= 2.3D+00 + 16 0.580415 1 As py 13 -0.514476 1 As py + 10 0.232151 1 As py 15 -0.154813 1 As px + + Vector 17 Occ=0.000000D+00 E= 8.077993D-03 + MO Center= -3.4D-15, -9.4D-16, 1.3D-11, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.545438 1 As py 12 -0.494292 1 As px - 16 -0.263537 1 As py 15 0.238825 1 As px - 10 -0.220423 1 As py 14 0.209863 1 As pz - 9 0.199753 1 As px - - Vector 18 Occ=0.000000D+00 E=-1.402374D-01 - MO Center= 3.4D-15, 3.3D-15, -2.6D-16, r^2= 2.3D+00 + 15 0.580415 1 As px 12 -0.514476 1 As px + 9 0.232151 1 As px 16 0.154813 1 As py + + Vector 18 Occ=0.000000D+00 E= 8.077993D-03 + MO Center= 6.7D-15, 7.2D-15, 1.0D-10, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.561775 1 As px 13 0.519218 1 As py - 15 -0.271430 1 As px 16 -0.250868 1 As py - 9 -0.227024 1 As px 10 -0.209826 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.937881D-01 - MO Center= -1.0D-13, -4.3D-14, -9.1D-14, r^2= 4.1D+00 + 17 0.600707 1 As pz 14 -0.532463 1 As pz + 11 0.240267 1 As pz + + Vector 19 Occ=0.000000D+00 E= 3.214353D-01 + MO Center= 2.9D-14, -1.3D-14, 2.3D-10, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.095361 1 As s 4 -1.746283 1 As s - 24 -0.579571 1 As dxx 27 -0.579571 1 As dyy - 29 -0.579571 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.994657D-01 - MO Center= 3.7D-14, -2.7D-14, 9.5D-14, r^2= 5.3D+00 + 5 3.268123 1 As s 4 -1.713333 1 As s + 24 -0.676640 1 As dxx 27 -0.676640 1 As dyy + 29 -0.676640 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.543168D-01 + MO Center= 2.7D-14, 3.9D-14, 1.9D-12, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.140340 1 As pz 14 1.053489 1 As pz - 15 0.441189 1 As px 12 0.407588 1 As px - 16 -0.326437 1 As py 13 -0.301575 1 As py - 11 -0.294790 1 As pz - - Vector 21 Occ=0.000000D+00 E= 1.994657D-01 - MO Center= 6.2D-14, 7.3D-15, -2.2D-14, r^2= 5.3D+00 + 13 1.084534 1 As py 16 0.985210 1 As py + 12 0.702160 1 As px 15 0.637854 1 As px + 10 -0.316103 1 As py 9 -0.204654 1 As px + + Vector 21 Occ=0.000000D+00 E= 3.543168D-01 + MO Center= -2.1D-14, 1.5D-14, 1.9D-12, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.186016 1 As px 12 1.095686 1 As px - 17 -0.418993 1 As pz 14 -0.387082 1 As pz - 9 -0.306598 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.994657D-01 - MO Center= -1.0D-15, 6.1D-14, 1.8D-14, r^2= 5.3D+00 + 12 1.084534 1 As px 15 0.985210 1 As px + 13 -0.702160 1 As py 16 -0.637854 1 As py + 9 -0.316103 1 As px 10 0.204654 1 As py + + Vector 22 Occ=0.000000D+00 E= 3.543168D-01 + MO Center= -3.3D-14, -3.9D-14, -2.5D-10, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.214754 1 As py 13 1.122236 1 As py - 17 0.354477 1 As pz 14 0.327480 1 As pz - 10 -0.314027 1 As py - - Vector 23 Occ=0.000000D+00 E= 4.181900D-01 - MO Center= -3.7D-16, -4.5D-16, 2.7D-16, r^2= 1.8D+00 + 14 1.291992 1 As pz 17 1.173668 1 As pz + 11 -0.376569 1 As pz + + Vector 23 Occ=0.000000D+00 E= 6.178380D-01 + MO Center= 7.1D-15, 2.0D-15, -2.8D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.088209 1 As dyz 25 -0.819721 1 As dxy - 29 0.583028 1 As dzz 27 -0.535628 1 As dyy - 22 -0.264532 1 As dyz 19 0.199266 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 4.181900D-01 - MO Center= 3.0D-17, 1.8D-16, -2.1D-16, r^2= 1.8D+00 + 25 1.372375 1 As dxy 24 -0.558513 1 As dxx + 27 0.558600 1 As dyy 19 -0.311475 1 As dxy + + Vector 24 Occ=0.000000D+00 E= 6.178380D-01 + MO Center= -6.3D-15, 2.9D-15, -2.0D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.342233 1 As dyz 25 0.905056 1 As dxy - 29 -0.355918 1 As dzz 26 0.338074 1 As dxz - 22 -0.326283 1 As dyz 27 0.235499 1 As dyy - 19 -0.220010 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 4.181900D-01 - MO Center= 8.6D-16, -9.1D-16, -1.0D-16, r^2= 1.8D+00 + 25 1.117113 1 As dxy 24 0.686368 1 As dxx + 27 -0.686007 1 As dyy 19 -0.253540 1 As dxy + 18 -0.155778 1 As dxx 21 0.155696 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 6.178380D-01 + MO Center= -6.2D-16, -3.8D-15, -1.5D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.203142 1 As dxy 26 -0.821225 1 As dxz - 27 -0.516568 1 As dyy 29 0.465252 1 As dzz - 19 -0.292471 1 As dxy 20 0.199631 1 As dxz - 28 -0.185623 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 4.181900D-01 - MO Center= 4.6D-16, -5.1D-16, -4.0D-16, r^2= 1.8D+00 + 28 1.438697 1 As dyz 26 1.030295 1 As dxz + 22 -0.326527 1 As dyz 20 -0.233836 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 6.178380D-01 + MO Center= 6.6D-15, -1.2D-14, -1.5D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.522000 1 As dxz 29 0.403244 1 As dzz - 25 0.395770 1 As dxy 20 -0.369983 1 As dxz - 27 -0.337277 1 As dyy 28 -0.306172 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 4.181900D-01 - MO Center= 9.6D-16, 3.6D-16, -1.3D-16, r^2= 1.8D+00 + 26 1.438693 1 As dxz 28 -1.030293 1 As dyz + 20 -0.326526 1 As dxz 22 0.233835 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 6.178380D-01 + MO Center= -1.6D-14, 9.0D-15, -1.9D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.009470 1 As dxx 27 -0.565514 1 As dyy - 29 -0.443956 1 As dzz 18 -0.245392 1 As dxx - 25 -0.181753 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.168190D+00 - MO Center= 1.9D-16, -2.0D-16, 3.9D-16, r^2= 2.6D+00 + 29 1.021655 1 As dzz 24 -0.510632 1 As dxx + 27 -0.511024 1 As dyy 23 -0.231875 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.431921D+00 + MO Center= 9.4D-17, -6.3D-16, -2.9D-12, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.439433 1 As s 24 -1.821660 1 As dxx - 27 -1.821660 1 As dyy 29 -1.821660 1 As dzz - 4 0.755215 1 As s 3 -0.622152 1 As s - 2 0.178117 1 As s + 5 3.290455 1 As s 24 -1.796339 1 As dxx + 27 -1.796339 1 As dyy 29 -1.796339 1 As dzz + 4 0.882991 1 As s 3 -0.571185 1 As s + 2 0.190946 1 As s 18 -0.168527 1 As dxx + 21 -0.168527 1 As dyy 23 -0.168527 1 As dzz + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 7 8 11 + overlap 1.000 1.000 0.998 0.998 1.000 1.000 1.000 0.996 0.996 0.751 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 13 12 14 15 18 16 17 21 20 + overlap 0.751 0.777 0.777 1.000 1.000 0.969 0.914 0.914 0.781 0.781 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 27 26 25 23 24 28 29 + overlap 0.969 1.000 1.000 0.748 0.748 0.971 0.971 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.90E-4 2.92E-4 2.93E-4 4.89E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.40E-2 6.47E-2 6.70E-2 6.76E-2 6.76E-2 6.76E-2 6.76E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.57 0.58 0.58 0.58 0.58 0.58 9.69E-2 0.0 0.0 0.0 +dft:xcrho 54 63 72 0.11 0.11 0.12 0.11 0.11 0.11 1.51E-3 0.0 0.0 0.0 +dft:tabcd 54 63 72 0.14 0.15 0.16 0.15 0.16 0.16 2.23E-3 0.0 0.0 0.0 +dft:ebf 54 63 72 4.40E-2 4.72E-2 5.00E-2 4.53E-2 4.66E-2 4.86E-2 6.75E-4 0.0 0.0 0.0 +dft:excf 54 63 72 8.10E-2 8.77E-2 9.40E-2 8.41E-2 8.87E-2 9.36E-2 1.30E-3 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.75E-3 4.00E-3 1.84E-3 1.84E-3 1.84E-3 1.41E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.79E-5 4.91E-5 5.05E-5 8.42E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 4.80E-3 4.80E-3 4.81E-3 8.01E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.57 0.58 0.58 0.58 0.58 0.58 9.71E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.00E-3 1.00E-3 3.66E-3 3.75E-3 3.78E-3 4.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.50E-3 4.00E-3 4.37E-3 4.41E-3 4.42E-3 4.42E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.65 0.66 0.66 0.67 0.67 0.67 0.67 0.0 0.0 0.0 +dft:total 1 1 1 0.66 0.67 0.68 0.68 0.68 0.68 0.68 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 T T F F F 1.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Filatov Thiel 1997 Method C Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 33.8 + Time prior to 1st pass: 33.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.2226001291 -2.24D+03 1.18D-02 2.09D-02 33.9 + 8.32D-03 1.07D-02 + d= 0,ls=0.0,diis 2 -2235.2410326722 -1.84D-02 1.98D-03 1.33D-03 34.0 + 1.35D-03 1.04D-03 + d= 0,ls=0.0,diis 3 -2235.2416654748 -6.33D-04 6.00D-04 4.78D-05 34.0 + 2.69D-04 2.08D-05 + d= 0,ls=0.0,diis 4 -2235.2416986338 -3.32D-05 7.08D-05 7.65D-07 34.1 + 5.86D-05 1.25D-06 + d= 0,ls=0.0,diis 5 -2235.2416996413 -1.01D-06 2.15D-05 1.56D-08 34.2 + 5.09D-05 4.38D-07 + d= 0,ls=0.0,diis 6 -2235.2416998724 -2.31D-07 7.12D-06 5.18D-09 34.3 + 3.29D-05 6.88D-08 + d= 0,ls=0.0,diis 7 -2235.2416999104 -3.80D-08 7.14D-07 4.99D-11 34.4 + 2.47D-06 3.55D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.241699910410 + One electron energy = -3112.379590530238 + Coulomb energy = 959.952393990480 + Exchange-Corr. energy = -82.814503370653 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000010540 + + Total iterative time = 0.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.031559D+01 + MO Center= 9.4D-15, -1.1D-14, -6.1D-15, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.688581 1 As py 6 -0.585726 1 As px + 8 0.410359 1 As pz + + Vector 6 Occ=1.000000D+00 E=-8.159399D+00 + MO Center= -2.8D-14, 4.1D-14, 4.7D-13, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.173378 1 As s 2 -0.484426 1 As s + + Vector 7 Occ=1.000000D+00 E=-6.007221D+00 + MO Center= -2.7D-14, -1.2D-13, -1.9D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.039473 1 As pz 8 0.415911 1 As pz + 10 0.301639 1 As py + + Vector 8 Occ=1.000000D+00 E=-6.007221D+00 + MO Center= 1.1D-14, 7.4D-14, 1.6D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.041349 1 As py 7 0.416661 1 As py + 11 -0.304783 1 As pz + + Vector 9 Occ=1.000000D+00 E=-6.007221D+00 + MO Center= -2.7D-15, 2.5D-14, 1.3D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.081863 1 As px 6 0.432872 1 As px + + Vector 10 Occ=1.000000D+00 E=-2.200807D+00 + MO Center= 3.1D-14, 6.2D-15, -1.3D-13, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.448361 1 As dyz 21 -0.463664 1 As dyy + 23 0.352217 1 As dzz 20 -0.339043 1 As dxz + 19 -0.211429 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-2.200807D+00 + MO Center= -3.3D-14, -1.6D-14, -1.1D-13, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.633127 1 As dxz 23 0.254048 1 As dzz + 21 -0.252158 1 As dyy 19 0.150566 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-2.200807D+00 + MO Center= 4.4D-14, 3.0D-15, -7.8D-14, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.960803 1 As dxx 23 -0.595774 1 As dzz + 19 0.367440 1 As dxy 21 -0.365029 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-2.200807D+00 + MO Center= -3.5D-14, -3.1D-14, -7.3D-14, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.033427 1 As dxy 22 0.818629 1 As dyz + 21 0.620286 1 As dyy 23 -0.411485 1 As dzz + 18 -0.208801 1 As dxx 20 0.163877 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-2.200807D+00 + MO Center= 4.6D-14, 2.1D-15, -5.4D-14, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.299987 1 As dxy 23 0.523365 1 As dzz + 21 -0.436127 1 As dyy 22 -0.421116 1 As dyz + 20 -0.386732 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-8.256624D-01 + MO Center= 2.1D-12, 1.3D-12, 5.6D-12, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.604369 1 As s 5 0.459915 1 As s + 3 -0.411735 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.708572D-01 + MO Center= 5.5D-13, 1.3D-13, 8.4D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.632216 1 As py 12 -0.436018 1 As px + 14 0.308298 1 As pz 10 -0.247112 1 As py + 16 -0.229801 1 As py 9 0.170425 1 As px + 15 0.158486 1 As px + + Vector 17 Occ=1.000000D+00 E=-3.708572D-01 + MO Center= -4.0D-13, -7.4D-13, 3.6D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.569932 1 As px 13 0.530126 1 As py + 14 -0.281071 1 As pz 9 -0.222767 1 As px + 10 -0.207209 1 As py 15 -0.207161 1 As px + 16 -0.192693 1 As py + + Vector 18 Occ=1.000000D+00 E=-3.708572D-01 + MO Center= -1.3D-12, 1.1D-12, -1.5D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.714709 1 As pz 12 0.412217 1 As px + 11 -0.279356 1 As pz 17 -0.259786 1 As pz + 9 -0.161122 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.871690D-01 + MO Center= 9.8D-11, 2.2D-10, 1.1D-09, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.199803 1 As s 4 -1.727264 1 As s + 24 -0.638882 1 As dxx 27 -0.638882 1 As dyy + 29 -0.638882 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.891904D-01 + MO Center= 3.0D-10, -3.6D-10, -1.9D-10, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.914366 1 As py 13 0.802050 1 As py + 15 -0.759500 1 As px 12 -0.666207 1 As px + 17 0.484716 1 As pz 14 0.425176 1 As pz + 10 -0.218700 1 As py 9 0.181659 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.891904D-01 + MO Center= 5.6D-11, 6.0D-11, -2.4D-11, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.894398 1 As py 15 0.848542 1 As px + 13 0.784535 1 As py 12 0.744312 1 As px + 17 -0.357608 1 As pz 14 -0.313682 1 As pz + 10 -0.213924 1 As py 9 -0.202956 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.891904D-01 + MO Center= -4.5D-10, 8.3D-11, -8.7D-10, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.133588 1 As pz 14 0.994344 1 As pz + 15 0.592444 1 As px 12 0.519672 1 As px + 11 -0.271134 1 As pz + + Vector 23 Occ=0.000000D+00 E= 5.314290D-01 + MO Center= 4.2D-13, -1.0D-12, -5.6D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.876644 1 As dyy 24 -0.683667 1 As dxx + 28 0.528608 1 As dyz 25 -0.420350 1 As dxy + 26 0.357318 1 As dxz 21 -0.205787 1 As dyy + 29 -0.192977 1 As dzz 18 0.160487 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.314290D-01 + MO Center= 6.0D-13, 3.2D-13, -1.8D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.121794 1 As dxy 28 -0.650603 1 As dyz + 24 -0.580952 1 As dxx 29 0.538892 1 As dzz + 26 0.434768 1 As dxz 19 -0.263334 1 As dxy + 22 0.152725 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 5.314290D-01 + MO Center= -4.9D-13, -7.7D-13, -1.3D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.010169 1 As dxy 29 -0.823589 1 As dzz + 24 0.419651 1 As dxx 27 0.403938 1 As dyy + 19 -0.237131 1 As dxy 26 0.198986 1 As dxz + 23 0.193333 1 As dzz 28 -0.186831 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.314290D-01 + MO Center= -6.5D-13, -4.8D-13, -1.4D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.546577 1 As dyz 25 0.731867 1 As dxy + 22 -0.363050 1 As dyz 27 -0.236718 1 As dyy + 29 0.192952 1 As dzz 19 -0.171801 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.314290D-01 + MO Center= -1.3D-12, 6.4D-13, -2.2D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.661806 1 As dxz 20 -0.390099 1 As dxz + 25 -0.372692 1 As dxy 24 0.245834 1 As dxx + 27 -0.232137 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.402678D+00 + MO Center= -2.4D-13, 8.4D-14, 1.0D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.357804 1 As s 24 -1.808602 1 As dxx + 27 -1.808602 1 As dyy 29 -1.808602 1 As dzz + 4 0.842158 1 As s 3 -0.583844 1 As s + 2 0.186422 1 As s 18 -0.163483 1 As dxx + 21 -0.163483 1 As dyy 23 -0.163483 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.030478D+01 + MO Center= 9.9D-15, -1.3D-14, -6.7D-15, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.717844 1 As py 6 -0.558266 1 As px + 8 0.398251 1 As pz + + Vector 6 Occ=1.000000D+00 E=-8.140772D+00 + MO Center= -7.5D-14, 1.3D-13, 4.0D-13, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.172598 1 As s 2 -0.484373 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.982039D+00 + MO Center= -5.0D-14, 8.7D-14, 1.4D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.760561 1 As py 11 -0.559949 1 As pz + 9 -0.533690 1 As px 7 0.304391 1 As py + 8 -0.224103 1 As pz 6 -0.213593 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.982039D+00 + MO Center= -3.7D-15, 6.0D-14, 1.8D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.904260 1 As px 10 0.597121 1 As py + 6 0.361903 1 As px 7 0.238979 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.982039D+00 + MO Center= 3.7D-14, -6.2D-14, -7.3D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.927738 1 As pz 10 0.491747 1 As py + 8 0.371299 1 As pz 9 -0.272597 1 As px + 7 0.196807 1 As py + + Vector 10 Occ=1.000000D+00 E=-2.188479D+00 + MO Center= 1.7D-15, 1.0D-14, -1.7D-14, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.276858 1 As dxy 20 -0.888099 1 As dxz + 22 0.651884 1 As dyz 18 0.183592 1 As dxx + 21 -0.160923 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.188479D+00 + MO Center= 2.7D-15, 3.0D-14, -6.5D-14, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.087037 1 As dyz 20 0.659417 1 As dxz + 18 0.607872 1 As dxx 23 -0.489638 1 As dzz + 19 -0.318318 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-2.188479D+00 + MO Center= -1.5D-14, -5.4D-14, -3.6D-14, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.924143 1 As dyy 22 0.513943 1 As dyz + 18 -0.485667 1 As dxx 23 -0.438476 1 As dzz + 20 -0.340080 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-2.188479D+00 + MO Center= 9.5D-15, -4.8D-14, -1.3D-13, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.045707 1 As dyz 23 0.739123 1 As dzz + 18 -0.509204 1 As dxx 19 -0.390009 1 As dxy + 21 -0.229919 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-2.188479D+00 + MO Center= 3.7D-14, -5.8D-14, -7.4D-14, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.274093 1 As dxz 19 1.029727 1 As dxy + 18 -0.299526 1 As dxx 21 0.203255 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-6.909256D-01 + MO Center= 6.6D-12, -3.7D-12, -2.5D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.714086 1 As s 3 -0.372781 1 As s + 5 0.294706 1 As s + + Vector 16 Occ=0.000000D+00 E=-3.212389D-02 + MO Center= 4.2D-12, 6.8D-12, -9.6D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.524754 1 As px 13 -0.465504 1 As py + 15 -0.303610 1 As px 16 0.269330 1 As py + 9 -0.214764 1 As px 10 0.190515 1 As py + 14 -0.166438 1 As pz + + Vector 17 Occ=0.000000D+00 E=-3.212389D-02 + MO Center= 6.8D-12, -1.3D-11, -9.9D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.550512 1 As py 12 0.444567 1 As px + 16 -0.318513 1 As py 15 -0.257216 1 As px + 10 -0.225306 1 As py 9 -0.181946 1 As px + + Vector 18 Occ=0.000000D+00 E=-3.212389D-02 + MO Center= 1.4D-11, 1.4D-12, 2.0D-11, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.687751 1 As pz 17 -0.397917 1 As pz + 11 -0.281473 1 As pz 12 0.216230 1 As px + + Vector 19 Occ=0.000000D+00 E= 3.147373D-01 + MO Center= 7.7D-11, 2.6D-11, 1.5D-10, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.091765 1 As pz 14 1.044927 1 As pz + 15 0.579005 1 As px 12 0.554165 1 As px + 11 -0.293922 1 As pz 16 0.192765 1 As py + 13 0.184495 1 As py 9 -0.155878 1 As px + + Vector 20 Occ=0.000000D+00 E= 3.147373D-01 + MO Center= -2.0D-10, -2.2D-10, 1.4D-10, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.847724 1 As py 13 0.811355 1 As py + 15 0.742051 1 As px 12 0.710216 1 As px + 17 -0.543215 1 As pz 14 -0.519910 1 As pz + 10 -0.228221 1 As py 9 -0.199773 1 As px + + Vector 21 Occ=0.000000D+00 E= 3.147373D-01 + MO Center= -2.4D-10, 2.6D-10, 8.1D-11, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.899201 1 As py 13 0.860624 1 As py + 15 -0.823693 1 As px 12 -0.788356 1 As px + 17 0.278070 1 As pz 14 0.266141 1 As pz + 10 -0.242080 1 As py 9 0.221752 1 As px + + Vector 22 Occ=0.000000D+00 E= 3.206510D-01 + MO Center= 3.5D-10, -6.3D-11, -3.8D-10, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.285761 1 As s 4 -1.676778 1 As s + 24 -0.671811 1 As dxx 27 -0.671811 1 As dyy + 29 -0.671811 1 As dzz 3 -0.170910 1 As s + + Vector 23 Occ=0.000000D+00 E= 5.634436D-01 + MO Center= -3.8D-12, 4.9D-12, 1.6D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.557369 1 As dxy 28 -0.727991 1 As dyz + 19 -0.361347 1 As dxy 24 -0.210923 1 As dxx + 26 0.202530 1 As dxz 22 0.168912 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 5.634436D-01 + MO Center= -8.8D-12, 4.9D-12, -1.5D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 -0.903319 1 As dyy 24 0.824540 1 As dxx + 26 0.233328 1 As dxz 21 0.209592 1 As dyy + 25 0.209116 1 As dxy 18 -0.191313 1 As dxx + 28 -0.168190 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 5.634436D-01 + MO Center= -6.4D-12, 1.9D-12, 1.8D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.288029 1 As dxz 29 -0.690016 1 As dzz + 27 0.386525 1 As dyy 24 0.303491 1 As dxx + 20 -0.298854 1 As dxz 28 -0.161470 1 As dyz + 23 0.160100 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 5.634436D-01 + MO Center= 4.3D-13, -4.1D-12, 6.3D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.269512 1 As dyz 25 0.792669 1 As dxy + 26 -0.497948 1 As dxz 29 -0.453872 1 As dzz + 24 0.305418 1 As dxx 22 -0.294557 1 As dyz + 19 -0.183918 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.634436D-01 + MO Center= -5.6D-12, 5.2D-13, 6.3D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.062141 1 As dxz 28 0.966738 1 As dyz + 29 0.584005 1 As dzz 24 -0.365763 1 As dxx + 20 -0.246442 1 As dxz 22 -0.224307 1 As dyz + 27 -0.218242 1 As dyy 25 0.151326 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.409585D+00 + MO Center= -9.9D-13, 7.3D-13, 5.7D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.288720 1 As s 24 -1.793255 1 As dxx + 27 -1.793255 1 As dyy 29 -1.793255 1 As dzz + 4 0.869389 1 As s 3 -0.593583 1 As s + 2 0.187260 1 As s 18 -0.155412 1 As dxx + 21 -0.155412 1 As dyy 23 -0.155412 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 9 7 8 13 + overlap 1.000 1.000 0.994 0.995 0.999 1.000 0.926 0.803 0.806 0.744 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 13 12 10 15 16 17 18 22 21 + overlap 0.737 0.629 0.651 0.612 0.998 0.959 0.975 0.969 0.998 0.982 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 19 24 23 25 26 25 28 29 + overlap 0.981 0.967 0.906 0.859 0.603 0.725 0.693 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7532 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 0.0 0.0 0.0 3.30E-4 3.32E-4 3.34E-4 4.77E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.50E-2 6.70E-2 6.75E-2 6.75E-2 6.75E-2 6.75E-2 0.0 0.0 0.0 +dft: xc 7 7 7 0.59 0.59 0.60 0.60 0.60 0.60 8.56E-2 0.0 0.0 0.0 +dft:xcrho 56 73 84 0.11 0.12 0.13 0.12 0.12 0.13 1.55E-3 0.0 0.0 0.0 +dft:tabcd 56 73 84 0.14 0.15 0.16 0.15 0.16 0.16 1.93E-3 0.0 0.0 0.0 +dft:ebf 56 73 84 5.00E-2 5.25E-2 5.40E-2 5.33E-2 5.40E-2 5.54E-2 6.60E-4 0.0 0.0 0.0 +dft:excf 56 73 84 5.20E-2 5.90E-2 6.30E-2 5.65E-2 5.80E-2 5.89E-2 7.01E-4 0.0 0.0 0.0 +dft:diag 15 15 15 1.00E-3 1.00E-3 1.00E-3 2.14E-3 2.14E-3 2.15E-3 1.43E-4 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 5.51E-5 5.57E-5 5.67E-5 8.11E-6 0.0 0.0 0.0 +dft:bld12 14 14 14 2.00E-3 2.75E-3 3.00E-3 1.71E-3 1.71E-3 1.71E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 7 7 7 7.00E-3 8.50E-3 1.00E-2 9.16E-3 9.16E-3 9.17E-3 1.31E-3 0.0 0.0 0.0 +dft:fockb 7 7 7 0.59 0.59 0.60 0.60 0.60 0.60 8.57E-2 0.0 0.0 0.0 +dft:dgemm 106 106 106 7.00E-3 7.75E-3 9.00E-3 4.49E-3 4.80E-3 5.17E-3 4.88E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 7.75E-3 1.00E-2 9.79E-3 9.83E-3 9.84E-3 9.84E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.68 0.68 0.69 0.70 0.70 0.70 0.70 0.0 0.0 0.0 +dft:total 1 1 1 0.69 0.70 0.70 0.71 0.71 0.71 0.71 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.66D+02 + with a timing overhead of 4.66D-05s + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 34.5 + Time prior to 1st pass: 34.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.2248256355 -2.24D+03 1.27D-02 2.26D-02 34.6 + 3.38D-03 5.50D-03 + d= 0,ls=0.0,diis 2 -2235.2443906462 -1.96D-02 2.86D-03 2.25D-03 34.7 + 1.17D-03 6.54D-04 + d= 0,ls=0.0,diis 3 -2235.2456336988 -1.24D-03 1.35D-03 1.47D-04 34.8 + 7.82D-04 6.21D-05 + d= 0,ls=0.0,diis 4 -2235.2458055191 -1.72D-04 1.78D-04 1.71D-06 34.8 + 3.08D-04 6.53D-06 + d= 0,ls=0.0,diis 5 -2235.2458121877 -6.67D-06 2.75D-05 7.38D-08 34.9 + 5.60D-05 1.73D-07 + d= 0,ls=0.0,diis 6 -2235.2458123586 -1.71D-07 2.24D-06 1.01D-09 35.0 + 5.04D-07 4.69D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.245812358644 + One electron energy = -3112.601393945628 + Coulomb energy = 960.190566177352 + Exchange-Corr. energy = -82.834984590367 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000009031 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.030875D+01 + MO Center= -3.2D-19, -1.5D-15, -5.3D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.991957 1 As py + + Vector 6 Occ=1.000000D+00 E=-8.147761D+00 + MO Center= -3.3D-16, 3.5D-14, -1.2D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.165807 1 As s 2 -0.485357 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.999773D+00 + MO Center= 2.0D-16, -1.8D-14, -7.7D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085063 1 As py 7 0.434282 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.999773D+00 + MO Center= 3.1D-16, 1.2D-14, 1.9D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.071726 1 As pz 8 0.428944 1 As pz + 9 0.170029 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.999773D+00 + MO Center= -4.5D-16, 1.2D-14, -7.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.072023 1 As px 6 0.429063 1 As px + 11 -0.169780 1 As pz + + Vector 10 Occ=1.000000D+00 E=-2.198606D+00 + MO Center= 6.3D-17, -3.5D-16, 6.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.932507 1 As dxx 23 -0.756064 1 As dzz + 21 -0.176443 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.198606D+00 + MO Center= 1.6D-16, -7.1D-18, 1.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.715817 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.198606D+00 + MO Center= -1.3D-16, -7.3D-15, -1.9D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.679921 1 As dxy 22 0.366384 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.198606D+00 + MO Center= -3.1D-16, -9.3D-15, 9.7D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.914105 1 As dyy 23 -0.609312 1 As dzz + 22 -0.589980 1 As dyz 18 -0.304793 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-2.198606D+00 + MO Center= 1.8D-16, -7.8D-15, -1.1D-15, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.572008 1 As dyz 19 -0.353181 1 As dxy + 21 0.345213 1 As dyy 23 -0.202244 1 As dzz + + Vector 15 Occ=1.000000D+00 E=-8.480430D-01 + MO Center= 1.2D-15, 1.1D-12, -6.8D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.602991 1 As s 5 0.420595 1 As s + 3 -0.396517 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.957733D-01 + MO Center= -6.5D-16, -7.2D-13, 1.8D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.847013 1 As py 10 -0.328918 1 As py + 16 -0.278441 1 As py + + Vector 17 Occ=1.000000D+00 E=-3.957733D-01 + MO Center= 1.4D-16, 4.2D-13, -7.0D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.840847 1 As pz 11 -0.326524 1 As pz + 17 -0.276414 1 As pz + + Vector 18 Occ=1.000000D+00 E=-3.957733D-01 + MO Center= 5.9D-16, 4.2D-13, -1.4D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.840847 1 As px 9 -0.326524 1 As px + 15 -0.276414 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.832431D-01 + MO Center= 2.0D-11, -2.0D-09, -8.0D-12, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.207057 1 As s 4 -1.726200 1 As s + 24 -0.641939 1 As dxx 27 -0.641939 1 As dyy + 29 -0.641939 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.832543D-01 + MO Center= -2.0D-11, -5.7D-14, -4.7D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.288383 1 As px 12 1.111155 1 As px + 9 -0.301363 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.832543D-01 + MO Center= -1.9D-13, -5.9D-14, 8.3D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.288383 1 As pz 14 1.111155 1 As pz + 11 -0.301363 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.832543D-01 + MO Center= 9.0D-14, 2.0D-09, 1.7D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.288724 1 As py 13 1.111449 1 As py + 10 -0.301443 1 As py + + Vector 23 Occ=0.000000D+00 E= 5.013398D-01 + MO Center= -7.8D-17, -3.7D-13, -1.1D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.763126 1 As dxy 19 -0.415984 1 As dxy + + Vector 24 Occ=0.000000D+00 E= 5.013398D-01 + MO Center= 2.4D-14, -3.6D-13, -3.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.760272 1 As dyz 22 -0.415310 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 5.013398D-01 + MO Center= -1.3D-15, -4.9D-13, 2.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.021361 1 As dyy 29 -0.512061 1 As dzz + 24 -0.509300 1 As dxx 21 -0.240975 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 5.013398D-01 + MO Center= -2.3D-14, -1.9D-15, 1.3D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.764463 1 As dxz 20 -0.416299 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 5.013398D-01 + MO Center= -1.1D-15, -2.1D-18, -2.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.885368 1 As dxx 29 -0.883767 1 As dzz + 18 -0.208890 1 As dxx 23 0.208512 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.396241D+00 + MO Center= -8.9D-17, 1.7D-13, -3.7D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.355833 1 As s 24 -1.807387 1 As dxx + 27 -1.807387 1 As dyy 29 -1.807387 1 As dzz + 4 0.853360 1 As s 3 -0.585122 1 As s + 2 0.188665 1 As s 18 -0.164937 1 As dxx + 21 -0.164937 1 As dyy 23 -0.164937 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.029876D+01 + MO Center= -7.5D-17, 1.3D-17, 1.2D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.973198 1 As px + + Vector 6 Occ=1.000000D+00 E=-8.131403D+00 + MO Center= 2.1D-16, 1.9D-14, 2.7D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.163851 1 As s 2 -0.485587 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.977206D+00 + MO Center= -8.9D-16, 8.4D-15, -4.6D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.032343 1 As px 6 0.413257 1 As px + 11 0.327562 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.977206D+00 + MO Center= 2.0D-16, 8.5D-15, 1.5D-15, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.034659 1 As pz 8 0.414184 1 As pz + 9 -0.325479 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.977206D+00 + MO Center= 1.0D-15, -5.5D-15, -2.5D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.082296 1 As py 7 0.433254 1 As py + + Vector 10 Occ=1.000000D+00 E=-2.185803D+00 + MO Center= -3.7D-16, -2.6D-17, 4.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.721929 1 As dxz + + Vector 11 Occ=1.000000D+00 E=-2.185803D+00 + MO Center= -4.6D-16, -3.7D-17, -8.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.872266 1 As dzz 18 0.850455 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-2.185803D+00 + MO Center= 2.6D-16, -1.1D-14, 3.3D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.642099 1 As dyz 19 0.521533 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-2.185803D+00 + MO Center= 4.2D-16, -1.1D-14, -3.4D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.642388 1 As dxy 22 -0.518596 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-2.185803D+00 + MO Center= -1.5D-16, -1.4D-14, 1.4D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.995124 1 As dyy 18 -0.516710 1 As dxx + 23 -0.478414 1 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.042986D-01 + MO Center= -1.1D-15, -1.8D-12, -1.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.603960 1 As s 5 0.465420 1 As s + 3 -0.410365 1 As s + + Vector 16 Occ=0.000000D+00 E= 6.850887D-03 + MO Center= 1.3D-15, -4.0D-14, 1.0D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.531583 1 As px 12 0.487346 1 As px + 17 -0.259729 1 As pz 14 0.238115 1 As pz + 9 -0.218219 1 As px + + Vector 17 Occ=0.000000D+00 E= 6.850887D-03 + MO Center= -1.4D-16, -4.0D-14, -4.4D-16, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.531583 1 As pz 14 0.487346 1 As pz + 15 0.259729 1 As px 12 -0.238115 1 As px + 11 -0.218219 1 As pz + + Vector 18 Occ=0.000000D+00 E= 6.850887D-03 + MO Center= 1.8D-16, 1.5D-12, -8.3D-18, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.591642 1 As py 13 0.542406 1 As py + 10 -0.242874 1 As py + + Vector 19 Occ=0.000000D+00 E= 3.224717D-01 + MO Center= 7.9D-15, -2.0D-11, 2.3D-17, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.266282 1 As s 4 -1.712231 1 As s + 24 -0.674859 1 As dxx 27 -0.674859 1 As dyy + 29 -0.674859 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.528223D-01 + MO Center= -5.3D-15, -1.5D-14, -3.6D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.114880 1 As px 15 1.020015 1 As px + 14 0.644663 1 As pz 17 0.589808 1 As pz + 9 -0.324084 1 As px 11 -0.187397 1 As pz + + Vector 21 Occ=0.000000D+00 E= 3.528223D-01 + MO Center= -2.2D-15, -1.5D-14, 4.1D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.114880 1 As pz 17 1.020015 1 As pz + 12 -0.644663 1 As px 15 -0.589808 1 As px + 11 -0.324084 1 As pz 9 0.187397 1 As px + + Vector 22 Occ=0.000000D+00 E= 3.528223D-01 + MO Center= 4.6D-16, 2.0D-11, -8.8D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.287846 1 As py 16 1.178263 1 As py + 10 -0.374363 1 As py + + Vector 23 Occ=0.000000D+00 E= 6.147270D-01 + MO Center= 4.8D-16, 4.1D-19, 3.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.883429 1 As dxx 29 -0.883762 1 As dzz + 18 -0.199749 1 As dxx 23 0.199825 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 6.147270D-01 + MO Center= -6.1D-16, 2.9D-18, 2.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.767180 1 As dxz 20 -0.399572 1 As dxz + + Vector 25 Occ=0.000000D+00 E= 6.147270D-01 + MO Center= -4.1D-16, 5.7D-14, 1.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.587202 1 As dxy 28 -0.782252 1 As dyz + 19 -0.358877 1 As dxy 22 0.176873 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 6.147270D-01 + MO Center= 1.0D-15, 5.7D-14, 1.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.583552 1 As dyz 25 0.781731 1 As dxy + 22 -0.358052 1 As dyz 19 -0.176755 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 6.147270D-01 + MO Center= -8.1D-16, 7.6D-14, -2.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.019551 1 As dyy 24 -0.510113 1 As dxx + 29 -0.509438 1 As dzz 21 -0.230527 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.428320D+00 + MO Center= -9.4D-17, 2.3D-13, 5.6D-18, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.293143 1 As s 24 -1.796618 1 As dxx + 27 -1.796618 1 As dyy 29 -1.796618 1 As dzz + 4 0.880143 1 As s 3 -0.573378 1 As s + 2 0.190383 1 As s 18 -0.167246 1 As dxx + 21 -0.167246 1 As dyy 23 -0.167246 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 8 7 11 + overlap 1.000 1.000 0.860 0.857 0.956 1.000 0.998 0.895 0.893 0.977 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 13 14 12 15 18 17 16 19 20 + overlap 0.996 0.867 0.918 0.808 1.000 0.968 0.915 0.915 1.000 0.849 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 25 26 27 24 23 28 29 + overlap 0.849 0.968 0.860 0.858 0.998 0.996 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.87E-4 2.89E-4 2.90E-4 4.83E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.57E-2 6.80E-2 6.81E-2 6.82E-2 6.82E-2 6.82E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.52 0.53 0.54 0.54 0.54 0.54 8.97E-2 0.0 0.0 0.0 +dft:xcrho 54 63 78 0.11 0.11 0.12 0.11 0.11 0.12 1.52E-3 0.0 0.0 0.0 +dft:tabcd 54 63 78 0.15 0.15 0.16 0.15 0.15 0.16 2.04E-3 0.0 0.0 0.0 +dft:ebf 54 63 78 4.10E-2 4.37E-2 4.80E-2 4.47E-2 4.63E-2 4.82E-2 6.18E-4 0.0 0.0 0.0 +dft:excf 54 63 78 3.50E-2 3.82E-2 4.40E-2 3.55E-2 3.76E-2 4.14E-2 5.31E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 1.78E-3 1.78E-3 1.79E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.63E-5 4.78E-5 5.15E-5 8.58E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.45E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 4.82E-3 4.83E-3 4.83E-3 8.05E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.52 0.53 0.54 0.54 0.54 0.54 8.98E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.50E-3 4.00E-3 3.68E-3 3.78E-3 3.81E-3 4.19E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 6.75E-3 9.00E-3 9.28E-3 9.30E-3 9.31E-3 9.31E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.61 0.62 0.62 0.63 0.63 0.63 0.63 0.0 0.0 0.0 +dft:total 1 1 1 0.62 0.63 0.63 0.64 0.64 0.64 0.64 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s + + + Task times cpu: 0.6s wall: 0.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + csogga11 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F T F F F 1.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + SOGGA11 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 35.1 + Time prior to 1st pass: 35.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2237.2082692328 -2.24D+03 1.19D-02 4.88D-02 35.2 + 3.89D-03 3.60D-02 + d= 0,ls=0.0,diis 2 -2237.2275935387 -1.93D-02 3.28D-03 2.87D-03 35.3 + 1.89D-03 1.35D-03 + d= 0,ls=0.0,diis 3 -2237.2294301104 -1.84D-03 1.48D-03 1.85D-04 35.4 + 1.02D-03 1.42D-04 + d= 0,ls=0.0,diis 4 -2237.2296921830 -2.62D-04 3.27D-04 5.87D-06 35.5 + 3.44D-04 9.38D-06 + d= 0,ls=0.0,diis 5 -2237.2297052319 -1.30D-05 3.48D-05 1.74D-07 35.6 + 4.14D-05 1.02D-07 + d= 0,ls=0.0,diis 6 -2237.2297054037 -1.72D-07 3.29D-06 1.95D-09 35.6 + 4.74D-07 8.97D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2237.229705403668 + One electron energy = -3112.174780509120 + Coulomb energy = 959.776117234241 + Exchange-Corr. energy = -84.831042128789 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000009638 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.035761D+01 + MO Center= 2.0D-17, -2.9D-17, 5.5D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.943520 1 As pz 6 0.302776 1 As px + + Vector 6 Occ=1.000000D+00 E=-8.203945D+00 + MO Center= 1.0D-16, -9.8D-17, 3.9D-18, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.173776 1 As s 2 -0.484905 1 As s + + Vector 7 Occ=1.000000D+00 E=-6.041409D+00 + MO Center= 8.2D-17, 3.2D-16, 1.7D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.936092 1 As pz 10 -0.528627 1 As py + 8 0.373838 1 As pz 7 -0.211113 1 As py + 9 -0.162248 1 As px + + Vector 8 Occ=1.000000D+00 E=-6.041409D+00 + MO Center= 2.6D-16, -3.0D-17, 6.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.721482 1 As px 10 0.648286 1 As py + 11 0.491149 1 As pz 6 0.288131 1 As px + 7 0.258900 1 As py 8 0.196146 1 As pz + + Vector 9 Occ=1.000000D+00 E=-6.041409D+00 + MO Center= -6.2D-16, 8.7D-17, 3.6D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.796980 1 As px 10 -0.694490 1 As py + 6 0.318283 1 As px 7 -0.277352 1 As py + 11 -0.254055 1 As pz + + Vector 10 Occ=1.000000D+00 E=-2.202098D+00 + MO Center= 1.9D-16, 3.8D-17, -1.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.903299 1 As dxx 21 -0.793756 1 As dyy + 19 0.153245 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-2.202098D+00 + MO Center= -9.1D-17, 1.5D-16, -1.9D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.072466 1 As dxz 19 1.054544 1 As dxy + 22 0.475529 1 As dyz 23 -0.365310 1 As dzz + 21 0.320618 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-2.202098D+00 + MO Center= 7.2D-17, -1.1D-16, -1.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.952175 1 As dyz 23 0.765881 1 As dzz + 20 -0.521494 1 As dxz 21 -0.421363 1 As dyy + 18 -0.344518 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-2.202098D+00 + MO Center= -6.2D-17, -1.8D-17, 5.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.058865 1 As dxy 22 -1.035303 1 As dyz + 23 0.505454 1 As dzz 21 -0.278286 1 As dyy + 18 -0.227167 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-2.202098D+00 + MO Center= 7.0D-17, -2.0D-16, -2.8D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.232843 1 As dxz 22 0.868868 1 As dyz + 19 0.829143 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-8.313901D-01 + MO Center= -2.4D-16, -3.6D-16, 2.3D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.570694 1 As s 5 0.385167 1 As s + 3 -0.354018 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.919120D-01 + MO Center= -2.3D-16, -1.8D-15, 6.1D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.645680 1 As pz 12 0.535765 1 As px + 11 -0.248850 1 As pz 17 -0.221270 1 As pz + 9 -0.206487 1 As px 15 -0.183603 1 As px + + Vector 17 Occ=1.000000D+00 E=-3.919120D-01 + MO Center= 5.9D-16, -4.9D-16, -4.1D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.559829 1 As py 12 -0.486385 1 As px + 14 0.392593 1 As pz 10 -0.215762 1 As py + 16 -0.191850 1 As py 9 0.187456 1 As px + 15 0.166681 1 As px 11 -0.151308 1 As pz + + Vector 18 Occ=1.000000D+00 E=-3.919120D-01 + MO Center= 6.1D-15, 4.5D-15, 4.3D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.624931 1 As py 12 0.424846 1 As px + 14 -0.364795 1 As pz 10 -0.240853 1 As py + 16 -0.214160 1 As py 9 -0.163738 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.980405D-01 + MO Center= 4.9D-15, -3.5D-14, -1.6D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.271381 1 As py 13 1.104072 1 As py + 10 -0.297524 1 As py 15 -0.186864 1 As px + 12 -0.162273 1 As px + + Vector 20 Occ=0.000000D+00 E= 2.980405D-01 + MO Center= 8.5D-15, 1.2D-15, 1.0D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.268326 1 As px 12 1.101419 1 As px + 9 -0.296809 1 As px 16 0.180206 1 As py + 13 0.156492 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.980405D-01 + MO Center= 3.5D-15, 2.8D-15, -4.1D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.279385 1 As pz 14 1.111024 1 As pz + 11 -0.299397 1 As pz + + Vector 22 Occ=0.000000D+00 E= 3.013523D-01 + MO Center= -1.7D-14, 3.2D-14, 4.2D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.298277 1 As s 4 -1.707785 1 As s + 24 -0.694736 1 As dxx 27 -0.694736 1 As dyy + 29 -0.694736 1 As dzz 3 -0.150288 1 As s + + Vector 23 Occ=0.000000D+00 E= 4.866355D-01 + MO Center= -4.0D-15, -4.3D-15, -1.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.809390 1 As dxz 25 0.722677 1 As dxy + 29 -0.674338 1 As dzz 28 -0.666242 1 As dyz + 24 0.527691 1 As dxx 20 -0.187466 1 As dxz + 19 -0.167382 1 As dxy 23 0.156186 1 As dzz + 22 0.154311 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 4.866355D-01 + MO Center= -1.4D-15, 1.5D-15, 6.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.951973 1 As dyy 24 -0.724403 1 As dxx + 26 0.382817 1 As dxz 29 -0.227571 1 As dzz + 21 -0.220490 1 As dyy 18 0.167781 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 4.866355D-01 + MO Center= 6.3D-16, -4.2D-16, 5.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.824512 1 As dxz 29 0.732299 1 As dzz + 25 0.681849 1 As dxy 28 -0.586477 1 As dyz + 24 -0.457204 1 As dxx 27 -0.275095 1 As dyy + 20 -0.190968 1 As dxz 23 -0.169610 1 As dzz + 19 -0.157925 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 4.866355D-01 + MO Center= -1.2D-15, 7.6D-16, -4.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.442878 1 As dxy 28 0.813835 1 As dyz + 26 -0.590765 1 As dxz 19 -0.334190 1 As dxy + 22 -0.188495 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 4.866355D-01 + MO Center= 3.9D-16, 1.3D-16, 8.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.294303 1 As dyz 26 1.140245 1 As dxz + 22 -0.299778 1 As dyz 20 -0.264096 1 As dxz + 25 -0.219852 1 As dxy 27 -0.169550 1 As dyy + 24 0.156691 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.418419D+00 + MO Center= -2.5D-17, -4.4D-17, -4.8D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.271510 1 As s 24 -1.786892 1 As dxx + 27 -1.786892 1 As dyy 29 -1.786892 1 As dzz + 4 0.918074 1 As s 3 -0.586056 1 As s + 2 0.194259 1 As s 18 -0.164598 1 As dxx + 21 -0.164598 1 As dyy 23 -0.164598 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.034803D+01 + MO Center= -5.1D-20, 1.9D-17, -1.6D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.979323 1 As px 7 -0.150188 1 As py + + Vector 6 Occ=1.000000D+00 E=-8.187907D+00 + MO Center= 6.2D-18, -9.5D-19, -1.7D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.171951 1 As s 2 -0.485129 1 As s + + Vector 7 Occ=1.000000D+00 E=-6.019702D+00 + MO Center= 6.4D-17, -1.0D-16, -2.5D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.037748 1 As py 7 0.414503 1 As py + 11 -0.308949 1 As pz + + Vector 8 Occ=1.000000D+00 E=-6.019702D+00 + MO Center= 4.5D-17, 1.7D-16, 1.5D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.023315 1 As pz 8 0.408738 1 As pz + 10 0.282354 1 As py 9 0.234897 1 As px + + Vector 9 Occ=1.000000D+00 E=-6.019702D+00 + MO Center= -1.1D-16, 9.8D-17, -4.4D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.056974 1 As px 6 0.422183 1 As px + 11 -0.198623 1 As pz 10 -0.159466 1 As py + + Vector 10 Occ=1.000000D+00 E=-2.189431D+00 + MO Center= 7.8D-17, 1.1D-16, -3.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.953336 1 As dxx 21 -0.664196 1 As dyy + 22 0.317946 1 As dyz 23 -0.289140 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-2.189431D+00 + MO Center= -2.2D-17, 1.1D-16, 1.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.910968 1 As dzz 21 -0.678162 1 As dyy + 20 0.530894 1 As dxz 18 -0.232806 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-2.189431D+00 + MO Center= -4.3D-17, 6.2D-17, 2.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.488491 1 As dyz 20 -0.810122 1 As dxz + 18 -0.159348 1 As dxx 23 0.151843 1 As dzz + + Vector 13 Occ=1.000000D+00 E=-2.189431D+00 + MO Center= -1.4D-16, -5.5D-17, 1.7D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.398195 1 As dxz 22 0.809882 1 As dyz + 19 -0.309725 1 As dxy 21 0.286832 1 As dyy + 23 -0.222200 1 As dzz + + Vector 14 Occ=1.000000D+00 E=-2.189431D+00 + MO Center= -5.6D-17, 1.4D-16, 1.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.692900 1 As dxy 20 0.276907 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-5.898733D-01 + MO Center= -1.8D-17, 9.7D-16, -3.0D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.536314 1 As s 5 0.496736 1 As s + 3 -0.368328 1 As s + + Vector 16 Occ=0.000000D+00 E=-2.016098D-02 + MO Center= -5.4D-16, -4.4D-16, 3.4D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.689533 1 As pz 14 -0.410429 1 As pz + 11 0.200460 1 As pz + + Vector 17 Occ=0.000000D+00 E=-2.016098D-02 + MO Center= 1.2D-15, -1.3D-15, -1.6D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.560103 1 As py 15 -0.421293 1 As px + 13 -0.333388 1 As py 12 0.250765 1 As px + 10 0.162832 1 As py + + Vector 18 Occ=0.000000D+00 E=-2.016098D-02 + MO Center= -2.0D-17, -4.2D-17, -4.4D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.549170 1 As px 16 0.417428 1 As py + 12 -0.326881 1 As px 13 -0.248465 1 As py + 9 0.159654 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.934147D-01 + MO Center= -1.1D-15, -2.5D-15, -8.7D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.405942 1 As s 4 -1.684217 1 As s + 24 -0.761747 1 As dxx 27 -0.761747 1 As dyy + 29 -0.761747 1 As dzz 3 -0.156526 1 As s + + Vector 20 Occ=0.000000D+00 E= 3.212792D-01 + MO Center= -6.0D-16, 3.8D-15, 5.8D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.322151 1 As py 16 1.106986 1 As py + 10 -0.388641 1 As py + + Vector 21 Occ=0.000000D+00 E= 3.212792D-01 + MO Center= 5.9D-16, 2.9D-17, -6.1D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.322410 1 As px 15 1.107203 1 As px + 9 -0.388718 1 As px + + Vector 22 Occ=0.000000D+00 E= 3.212792D-01 + MO Center= 8.5D-16, -7.4D-16, 7.2D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.320453 1 As pz 17 1.105565 1 As pz + 11 -0.388143 1 As pz + + Vector 23 Occ=0.000000D+00 E= 5.947659D-01 + MO Center= 3.3D-16, 1.0D-16, 5.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.910809 1 As dxx 27 -0.750703 1 As dyy + 26 0.527716 1 As dxz 18 -0.202212 1 As dxx + 21 0.166666 1 As dyy 29 -0.160106 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 5.947659D-01 + MO Center= -7.2D-18, 8.7D-17, 9.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.964820 1 As dxz 29 0.853779 1 As dzz + 24 -0.458173 1 As dxx 27 -0.395606 1 As dyy + 20 -0.214203 1 As dxz 23 -0.189551 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 5.947659D-01 + MO Center= -4.5D-16, -2.9D-16, 9.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.369202 1 As dxz 27 0.568970 1 As dyy + 29 -0.534181 1 As dzz 20 -0.303982 1 As dxz + 28 -0.165141 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.947659D-01 + MO Center= -1.1D-17, -1.3D-16, 1.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.742284 1 As dyz 22 -0.386811 1 As dyz + 25 -0.238250 1 As dxy 26 0.196208 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 5.947659D-01 + MO Center= 6.3D-17, 6.1D-16, -5.5D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.748526 1 As dxy 19 -0.388197 1 As dxy + 28 0.226464 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.440292D+00 + MO Center= 1.2D-19, 3.0D-17, -2.4D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.147742 1 As s 24 -1.763065 1 As dxx + 27 -1.763065 1 As dyy 29 -1.763065 1 As dzz + 4 0.979624 1 As s 3 -0.564520 1 As s + 2 0.199198 1 As s 18 -0.169973 1 As dxx + 21 -0.169973 1 As dyy 23 -0.169973 1 As dzz + alpha - beta orbital overlaps ----------------------------- @@ -50553,38 +35007,143 @@ set dft:direct F alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 5 4 3 6 7 8 9 10 - overlap 1.000 1.000 0.989 0.857 0.850 1.000 0.812 0.872 0.721 0.990 + overlap 1.000 1.000 0.968 0.984 0.957 1.000 0.722 0.723 0.849 0.961 alpha 11 12 13 14 15 16 17 18 19 20 - beta 13 12 11 14 15 16 18 18 19 20 - overlap 0.857 0.833 0.893 0.963 1.000 0.829 0.769 0.622 1.000 0.884 + beta 14 12 14 13 15 16 17 18 20 21 + overlap 0.550 0.727 0.545 0.738 1.000 0.616 0.818 0.718 0.939 0.925 alpha 21 22 23 24 25 26 27 28 29 - beta 22 21 27 24 25 26 24 28 29 - overlap 0.971 0.911 0.844 0.747 0.855 0.657 0.597 1.000 1.000 + beta 22 19 25 23 24 27 26 28 29 + overlap 0.925 0.999 0.638 0.790 0.884 0.845 0.811 0.999 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7504 (Exact = 3.7500) - - - Task times cpu: 7.7s wall: 7.7s + = 3.7512 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.84E-4 2.85E-4 2.86E-4 4.76E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.45E-2 6.70E-2 6.75E-2 6.75E-2 6.75E-2 6.75E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.51 0.52 0.52 0.52 0.52 0.52 8.65E-2 0.0 0.0 0.0 +dft:xcrho 42 63 102 0.11 0.11 0.12 0.11 0.11 0.11 1.12E-3 0.0 0.0 0.0 +dft:tabcd 42 63 102 0.15 0.16 0.16 0.15 0.16 0.16 1.58E-3 0.0 0.0 0.0 +dft:ebf 42 63 102 4.20E-2 4.47E-2 4.70E-2 4.45E-2 4.62E-2 4.77E-2 4.68E-4 0.0 0.0 0.0 +dft:excf 42 63 102 2.10E-2 2.17E-2 2.30E-2 2.19E-2 2.21E-2 2.22E-2 2.18E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 5.00E-4 9.99E-4 1.76E-3 1.76E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.74E-5 4.95E-5 5.25E-5 8.74E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 4.82E-3 4.82E-3 4.82E-3 8.04E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.51 0.52 0.52 0.52 0.52 0.52 8.67E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.75E-3 4.00E-3 3.68E-3 3.77E-3 3.81E-3 4.19E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.00E-3 9.00E-3 9.88E-3 9.89E-3 9.90E-3 9.90E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.59 0.60 0.60 0.61 0.61 0.61 0.61 0.0 0.0 0.0 +dft:total 1 1 1 0.60 0.61 0.62 0.63 0.63 0.63 0.63 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + csogga11-x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F T F F F 1.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -50602,12 +35161,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + SOGGA11-X Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -50619,7 +35178,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -50634,7 +35193,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -50643,18 +35202,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 PW6B95 (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -50663,463 +35216,562 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 35.7 + Time prior to 1st pass: 35.7 - Time after variat. SCF: 714.2 - Time prior to 1st pass: 714.2 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2236.3712244689 -2.24D+03 1.81D-02 4.76D-02 715.5 - 5.22D-03 2.94D-02 - d= 0,ls=0.0,diis 2 -2236.3907072750 -1.95D-02 4.03D-03 2.42D-03 716.8 - 3.34D-03 1.71D-03 - d= 0,ls=0.0,diis 3 -2236.3921099606 -1.40D-03 9.76D-04 3.10D-04 718.1 - 4.69D-04 2.68D-04 - d= 0,ls=0.0,diis 4 -2236.3922454002 -1.35D-04 6.13D-05 3.47D-07 719.4 - 8.01D-05 3.72D-07 - d= 0,ls=0.0,diis 5 -2236.3922458921 -4.92D-07 3.17D-06 5.61D-09 720.7 - 1.56D-05 1.91D-08 - d= 0,ls=0.0,diis 6 -2236.3922459037 -1.16D-08 2.59D-07 9.54D-12 721.9 - 1.40D-07 3.48D-12 + d= 0,ls=0.0,diis 1 -2237.0139301400 -2.24D+03 1.31D-02 4.62D-02 35.8 + 3.08D-03 2.85D-02 + d= 0,ls=0.0,diis 2 -2237.0350581688 -2.11D-02 3.21D-03 2.58D-03 35.9 + 1.70D-03 8.99D-04 + d= 0,ls=0.0,diis 3 -2237.0366594109 -1.60D-03 1.54D-03 1.97D-04 36.0 + 1.05D-03 1.05D-04 + d= 0,ls=0.0,diis 4 -2237.0369080578 -2.49D-04 3.33D-04 5.27D-06 36.1 + 3.97D-04 1.18D-05 + d= 0,ls=0.0,diis 5 -2237.0369218234 -1.38D-05 3.24D-05 1.88D-07 36.2 + 5.62D-05 2.23D-07 + d= 0,ls=0.0,diis 6 -2237.0369220641 -2.41D-07 3.09D-06 1.70D-09 36.3 + 1.85D-06 6.27D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2236.392245903743 - One electron energy = -3111.757183504883 - Coulomb energy = 959.283283970785 - Exchange-Corr. energy = -83.918346369644 + Total DFT energy = -2237.036922064093 + One electron energy = -3112.780735189298 + Coulomb energy = 960.381075608109 + Exchange-Corr. energy = -84.637262482904 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 33.000000009914 - - Total iterative time = 7.7s + Numeric. integr. density = 33.000000008535 + Total iterative time = 0.5s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.845679D+01 - MO Center= -1.5D-17, 8.2D-18, -2.3D-17, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.031193D+01 + MO Center= 4.6D-18, -1.0D-17, -1.3D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.862534 1 As px 8 0.402297 1 As pz - 7 0.283737 1 As py - - Vector 6 Occ=1.000000D+00 E=-7.166942D+00 - MO Center= -1.1D-16, 8.1D-17, 3.8D-17, r^2= 1.2D-01 + 8 0.746326 1 As pz 6 0.611521 1 As px + 7 0.233754 1 As py + + Vector 6 Occ=1.000000D+00 E=-8.161275D+00 + MO Center= 1.1D-16, 6.8D-17, 1.2D-16, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.138514 1 As s 2 -0.487439 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.206333D+00 - MO Center= -8.4D-17, 2.3D-17, -6.4D-17, r^2= 1.3D-01 + 3 1.168839 1 As s 2 -0.484809 1 As s + + Vector 7 Occ=1.000000D+00 E=-6.004856D+00 + MO Center= 2.3D-16, -9.8D-17, -2.4D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.844298 1 As pz 9 0.512759 1 As px - 10 -0.447102 1 As py 8 0.337214 1 As pz - 6 0.204797 1 As px 7 -0.178573 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.206333D+00 - MO Center= 1.2D-16, 1.8D-16, -4.8D-18, r^2= 1.3D-01 + 9 0.816423 1 As px 10 0.704717 1 As py + 6 0.326673 1 As px 7 0.281977 1 As py + + Vector 8 Occ=1.000000D+00 E=-6.004856D+00 + MO Center= -1.6D-16, -4.4D-17, -5.4D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.816738 1 As py 9 0.713162 1 As px - 7 0.326206 1 As py 6 0.284838 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.206333D+00 - MO Center= 2.2D-17, -1.3D-16, -1.3D-16, r^2= 1.3D-01 + 11 1.074438 1 As pz 8 0.429912 1 As pz + 10 0.151567 1 As py + + Vector 9 Occ=1.000000D+00 E=-6.004856D+00 + MO Center= -6.8D-17, -6.7D-17, 1.1D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -0.680310 1 As pz 9 0.635719 1 As px - 10 -0.555608 1 As py 8 -0.271717 1 As pz - 6 0.253907 1 As px 7 -0.221911 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.741714D+00 - MO Center= -6.4D-17, 2.5D-16, 1.8D-16, r^2= 1.6D-01 + 10 0.811652 1 As py 9 -0.714732 1 As px + 7 0.324764 1 As py 6 -0.285984 1 As px + + Vector 10 Occ=1.000000D+00 E=-2.198500D+00 + MO Center= 1.2D-17, 8.8D-17, 7.3D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.674137 1 As dyz 19 -0.306593 1 As dxy - 20 -0.222203 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.741714D+00 - MO Center= 1.7D-16, 2.2D-17, -3.7D-17, r^2= 1.6D-01 + 18 0.968681 1 As dxx 23 -0.572469 1 As dzz + 21 -0.396213 1 As dyy 20 -0.238369 1 As dxz + 22 0.195745 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-2.198500D+00 + MO Center= -2.1D-18, -1.4D-16, 1.4D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.559975 1 As dxz 19 0.624324 1 As dxy - 22 0.319777 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.741714D+00 - MO Center= -1.0D-16, -7.1D-17, 4.7D-17, r^2= 1.6D-01 + 21 0.902571 1 As dyy 23 -0.773444 1 As dzz + 20 -0.257713 1 As dxz 19 0.180311 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-2.198500D+00 + MO Center= -4.3D-17, -5.8D-17, 2.5D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.562550 1 As dxy 20 -0.675528 1 As dxz - 22 0.195148 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.741714D+00 - MO Center= 5.7D-17, 6.8D-17, 1.4D-18, r^2= 1.6D-01 + 22 1.676667 1 As dyz 19 -0.325424 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-2.198500D+00 + MO Center= -1.0D-16, 1.2D-16, -2.5D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.892804 1 As dxx 21 -0.808181 1 As dyy - - Vector 14 Occ=1.000000D+00 E=-1.741714D+00 - MO Center= -2.4D-17, -5.5D-17, -8.9D-17, r^2= 1.6D-01 + 19 1.582379 1 As dxy 20 -0.520411 1 As dxz + 22 0.263270 1 As dyz 23 0.194316 1 As dzz + + Vector 14 Occ=1.000000D+00 E=-2.198500D+00 + MO Center= 1.1D-16, 6.8D-18, -3.8D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.987353 1 As dzz 21 -0.565592 1 As dyy - 18 -0.421761 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-6.201462D-01 - MO Center= -8.8D-16, -8.0D-17, -3.7D-16, r^2= 1.3D+00 + 20 1.599289 1 As dxz 19 0.546714 1 As dxy + 22 0.197821 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-8.456090D-01 + MO Center= -6.4D-17, 3.5D-17, 2.6D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.648296 1 As s 5 0.422503 1 As s - 3 -0.410173 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.593557D-01 - MO Center= -1.2D-15, 3.2D-15, 1.2D-15, r^2= 2.0D+00 + 4 0.608869 1 As s 5 0.414988 1 As s + 3 -0.400837 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.906022D-01 + MO Center= 4.9D-15, 8.7D-17, -1.4D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.783358 1 As pz 11 -0.307448 1 As pz - 13 0.283946 1 As py 17 -0.273579 1 As pz - - Vector 17 Occ=1.000000D+00 E=-2.593557D-01 - MO Center= 9.3D-16, -7.4D-16, -6.8D-16, r^2= 2.0D+00 + 14 0.636506 1 As pz 13 -0.551123 1 As py + 11 -0.246471 1 As pz 10 0.213409 1 As py + 17 -0.201815 1 As pz 16 0.174743 1 As py + + Vector 17 Occ=1.000000D+00 E=-3.906022D-01 + MO Center= -2.4D-16, 1.9D-15, -1.4D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.700162 1 As px 13 -0.443270 1 As py - 9 -0.274796 1 As px 15 -0.244524 1 As px - 10 0.173972 1 As py 16 0.154807 1 As py - - Vector 18 Occ=1.000000D+00 E=-2.593557D-01 - MO Center= 2.3D-15, 4.9D-15, -3.8D-15, r^2= 2.0D+00 + 12 0.723486 1 As px 14 0.377479 1 As pz + 9 -0.280152 1 As px 13 0.250725 1 As py + 15 -0.229394 1 As px + + Vector 18 Occ=1.000000D+00 E=-3.906022D-01 + MO Center= 4.0D-16, -3.1D-16, -6.0D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.648751 1 As py 12 0.451716 1 As px - 14 -0.270307 1 As pz 10 -0.254618 1 As py - 16 -0.226569 1 As py 9 -0.177287 1 As px - 15 -0.157757 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.895922D-01 - MO Center= -4.4D-13, 1.4D-13, 2.2D-13, r^2= 4.1D+00 + 13 0.601820 1 As py 12 -0.430631 1 As px + 14 0.425625 1 As pz 10 -0.233040 1 As py + 16 -0.190817 1 As py 9 0.166751 1 As px + 11 -0.164813 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.889444D-01 + MO Center= -9.6D-15, 6.9D-16, -1.8D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.109490 1 As s 4 -1.742086 1 As s - 24 -0.584915 1 As dxx 27 -0.584915 1 As dyy - 29 -0.584915 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.911242D-01 - MO Center= 2.5D-14, -1.5D-14, 4.6D-14, r^2= 5.6D+00 + 15 1.288263 1 As px 12 1.104516 1 As px + 9 -0.298857 1 As px + + Vector 20 Occ=0.000000D+00 E= 2.889444D-01 + MO Center= -1.4D-15, 1.1D-14, 2.3D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.085503 1 As pz 14 0.945696 1 As pz - 15 0.580060 1 As px 12 0.505352 1 As px - 16 -0.372066 1 As py 13 -0.324146 1 As py - 11 -0.259002 1 As pz - - Vector 21 Occ=0.000000D+00 E= 1.911242D-01 - MO Center= 5.7D-14, 9.2D-14, 1.7D-15, r^2= 5.6D+00 + 17 1.164417 1 As pz 14 0.998334 1 As pz + 16 0.551171 1 As py 13 0.472556 1 As py + 11 -0.270127 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.889444D-01 + MO Center= -6.4D-16, 1.4D-14, -6.4D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.091075 1 As py 13 0.950550 1 As py - 15 0.680194 1 As px 12 0.592589 1 As px - 10 -0.260332 1 As py 9 -0.162295 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.911242D-01 - MO Center= 3.5D-13, -2.2D-13, -2.6D-13, r^2= 5.6D+00 + 16 1.166161 1 As py 13 0.999830 1 As py + 17 -0.552364 1 As pz 14 -0.473579 1 As pz + 10 -0.270531 1 As py + + Vector 22 Occ=0.000000D+00 E= 3.000091D-01 + MO Center= 1.1D-14, -2.4D-14, -1.6D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.924167 1 As px 12 0.805139 1 As px - 17 -0.689052 1 As pz 14 -0.600306 1 As pz - 16 -0.569510 1 As py 13 -0.496160 1 As py - 9 -0.220507 1 As px 11 0.164409 1 As pz - - Vector 23 Occ=0.000000D+00 E= 3.815955D-01 - MO Center= 3.2D-16, -3.6D-15, -2.4D-15, r^2= 1.8D+00 + 5 3.159554 1 As s 4 -1.738005 1 As s + 24 -0.615284 1 As dxx 27 -0.615284 1 As dyy + 29 -0.615284 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 5.065378D-01 + MO Center= -3.3D-15, -8.1D-16, 4.0D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.900789 1 As dyy 28 -0.648972 1 As dyz - 29 -0.615180 1 As dzz 25 0.393685 1 As dxy - 24 -0.285609 1 As dxx 21 -0.219222 1 As dyy - 22 0.157938 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 3.815955D-01 - MO Center= -2.0D-17, -3.1D-17, 1.6D-16, r^2= 1.8D+00 + 25 0.995894 1 As dxy 26 -0.957715 1 As dxz + 27 -0.568346 1 As dyy 29 0.481012 1 As dzz + 28 -0.311163 1 As dyz 19 -0.234852 1 As dxy + 20 0.225848 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 5.065378D-01 + MO Center= 1.5D-16, 1.2D-16, 1.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.584260 1 As dxz 25 -0.615475 1 As dxy - 20 -0.385556 1 As dxz 24 -0.264128 1 As dxx - 28 0.173200 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 3.815955D-01 - MO Center= 4.1D-16, 6.9D-19, -4.2D-17, r^2= 1.8D+00 + 24 0.961415 1 As dxx 29 -0.703606 1 As dzz + 28 -0.358038 1 As dyz 27 -0.257809 1 As dyy + 18 -0.226721 1 As dxx 23 0.165924 1 As dzz + 25 0.162517 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 5.065378D-01 + MO Center= -6.8D-16, -2.9D-15, 3.8D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.935674 1 As dxx 29 -0.744816 1 As dzz - 26 0.401180 1 As dxz 18 -0.227712 1 As dxx - 27 -0.190858 1 As dyy 25 -0.184148 1 As dxy - 23 0.181263 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 3.815955D-01 - MO Center= -3.0D-16, 3.6D-17, -1.5D-16, r^2= 1.8D+00 + 27 0.787485 1 As dyy 25 0.774465 1 As dxy + 26 -0.747992 1 As dxz 29 -0.557760 1 As dzz + 24 -0.229725 1 As dxx 21 -0.185705 1 As dyy + 19 -0.182634 1 As dxy 20 0.176392 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 5.065378D-01 + MO Center= -3.8D-16, 5.9D-16, -8.6D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.599259 1 As dxy 26 0.624174 1 As dxz - 19 -0.389206 1 As dxy 28 0.281233 1 As dyz - 27 -0.183051 1 As dyy 20 -0.151903 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 3.815955D-01 - MO Center= 7.2D-16, -5.7D-15, 4.4D-15, r^2= 1.8D+00 + 28 1.646611 1 As dyz 26 -0.462820 1 As dxz + 22 -0.388304 1 As dyz 24 0.240297 1 As dxx + 27 -0.182395 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 5.065378D-01 + MO Center= 1.9D-16, 1.7D-17, 2.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.611808 1 As dyz 22 -0.392260 1 As dyz - 27 0.382006 1 As dyy 29 -0.279058 1 As dzz - 26 -0.242099 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.185283D+00 - MO Center= 8.1D-17, -3.2D-17, -3.2D-16, r^2= 2.6D+00 + 25 1.223210 1 As dxy 26 1.198074 1 As dxz + 28 0.436983 1 As dyz 19 -0.288457 1 As dxy + 20 -0.282530 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.400265D+00 + MO Center= 5.8D-17, -2.7D-18, 4.2D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.437540 1 As s 24 -1.820696 1 As dxx - 27 -1.820696 1 As dyy 29 -1.820696 1 As dzz - 4 0.775545 1 As s 3 -0.620296 1 As s - 2 0.180555 1 As s - - + 5 3.399923 1 As s 24 -1.816184 1 As dxx + 27 -1.816184 1 As dyy 29 -1.816184 1 As dzz + 4 0.827287 1 As s 3 -0.586669 1 As s + 2 0.185972 1 As s 18 -0.164891 1 As dxx + 21 -0.164891 1 As dyy 23 -0.164891 1 As dzz + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.845104D+01 - MO Center= -1.0D-17, 2.8D-18, -6.9D-17, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.030182D+01 + MO Center= 3.7D-18, -1.4D-17, -1.1D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.945267 1 As pz 7 -0.251516 1 As py - 6 0.171778 1 As px - - Vector 6 Occ=1.000000D+00 E=-7.158748D+00 - MO Center= -8.5D-17, 7.0D-17, -1.6D-16, r^2= 1.2D-01 + 8 0.762065 1 As pz 7 0.635154 1 As py + + Vector 6 Occ=1.000000D+00 E=-8.144522D+00 + MO Center= 1.9D-17, 4.8D-17, 1.7D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.138017 1 As s 2 -0.487513 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.195890D+00 - MO Center= -3.0D-18, -1.1D-17, 3.7D-16, r^2= 1.3D-01 + 3 1.166717 1 As s 2 -0.485040 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.982066D+00 + MO Center= -2.4D-16, 8.3D-17, -2.3D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.968561 1 As pz 9 -0.439805 1 As px - 8 0.386849 1 As pz 10 0.210817 1 As py - 6 -0.175661 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.195890D+00 - MO Center= -7.6D-18, -1.3D-17, 2.8D-17, r^2= 1.3D-01 + 10 1.026293 1 As py 7 0.410723 1 As py + 11 -0.303567 1 As pz 9 -0.181328 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.982066D+00 + MO Center= 3.0D-16, -2.7D-16, 6.3D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.873462 1 As px 11 0.487722 1 As pz - 10 -0.418539 1 As py 6 0.348866 1 As px - 8 0.194799 1 As pz 7 -0.167167 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.195890D+00 - MO Center= -1.0D-16, -9.5D-17, 1.1D-16, r^2= 1.3D-01 + 11 1.037402 1 As pz 8 0.415169 1 As pz + 10 0.279484 1 As py 9 -0.154905 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.982066D+00 + MO Center= -2.4D-16, -1.5D-16, -5.3D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.977939 1 As py 9 0.468635 1 As px - 7 0.390595 1 As py 6 0.187176 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.731069D+00 - MO Center= -1.8D-17, 1.3D-16, -1.1D-16, r^2= 1.6D-01 + 9 1.058978 1 As px 6 0.423803 1 As px + 10 0.216614 1 As py + + Vector 10 Occ=1.000000D+00 E=-2.185620D+00 + MO Center= -1.8D-17, 7.1D-17, -3.3D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.559691 1 As dyz 20 -0.603133 1 As dxz - 19 -0.395600 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.731069D+00 - MO Center= 1.3D-16, 3.9D-17, 6.1D-17, r^2= 1.6D-01 + 21 0.890416 1 As dyy 23 -0.829874 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-2.185620D+00 + MO Center= 3.4D-17, -2.1D-17, -8.6D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.654295 1 As dxy 22 0.458327 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.731069D+00 - MO Center= -4.2D-17, -3.3D-17, 4.1D-17, r^2= 1.6D-01 + 18 0.974134 1 As dxx 23 -0.541686 1 As dzz + 21 -0.432448 1 As dyy 19 0.310692 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-2.185620D+00 + MO Center= -4.4D-17, 7.9D-17, 3.4D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.601554 1 As dxz 22 0.559430 1 As dyz - 19 -0.250674 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.731069D+00 - MO Center= 9.1D-17, -9.2D-17, 1.9D-17, r^2= 1.6D-01 + 19 1.400491 1 As dxy 20 -0.739858 1 As dxz + 22 0.623888 1 As dyz 18 -0.157928 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-2.185620D+00 + MO Center= -2.7D-17, -1.1D-16, 7.8D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.898664 1 As dyy 18 -0.808609 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.731069D+00 - MO Center= 7.9D-17, 7.2D-17, -1.5D-16, r^2= 1.6D-01 + 22 1.600138 1 As dyz 19 -0.611638 1 As dxy + 20 0.192261 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-2.185620D+00 + MO Center= -3.1D-16, 5.2D-17, 1.3D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.988317 1 As dzz 18 -0.571368 1 As dxx - 21 -0.416949 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-5.077301D-01 - MO Center= -4.7D-16, -2.6D-17, -1.1D-16, r^2= 1.3D+00 + 20 1.544154 1 As dxz 19 0.734191 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-6.028747D-01 + MO Center= -8.0D-17, 7.4D-16, -3.0D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.631070 1 As s 5 0.501754 1 As s - 3 -0.431131 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.026669D-01 - MO Center= 2.6D-16, 2.7D-17, -1.5D-15, r^2= 2.5D+00 + 4 0.582613 1 As s 5 0.514004 1 As s + 3 -0.416581 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.294601D-02 + MO Center= 2.0D-15, 4.5D-16, 5.3D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.641792 1 As pz 17 -0.407283 1 As pz - 11 -0.266073 1 As pz 13 -0.216927 1 As py - 12 -0.162825 1 As px - - Vector 17 Occ=0.000000D+00 E=-1.026669D-01 - MO Center= -2.8D-16, -1.7D-16, -7.6D-17, r^2= 2.5D+00 + 17 0.651895 1 As pz 14 -0.398970 1 As pz + 11 0.195536 1 As pz 16 0.176821 1 As py + 15 0.161990 1 As px + + Vector 17 Occ=0.000000D+00 E=-1.294601D-02 + MO Center= -2.4D-17, 2.4D-16, -8.7D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.638341 1 As py 16 -0.405093 1 As py - 10 -0.264642 1 As py 14 0.248223 1 As pz - 17 -0.157523 1 As pz - - Vector 18 Occ=0.000000D+00 E=-1.026669D-01 - MO Center= -8.9D-17, -6.6D-17, 9.1D-17, r^2= 2.5D+00 + 15 0.669019 1 As px 12 -0.409450 1 As px + 9 0.200673 1 As px 17 -0.179885 1 As pz + + Vector 18 Occ=0.000000D+00 E=-1.294601D-02 + MO Center= 2.8D-16, -6.0D-16, 3.5D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.665268 1 As px 15 -0.422181 1 As px - 9 -0.275806 1 As px 13 -0.175869 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.178944D-01 - MO Center= -1.6D-14, 4.8D-14, 5.1D-14, r^2= 4.1D+00 + 16 0.669835 1 As py 13 -0.409950 1 As py + 10 0.200918 1 As py 17 -0.158581 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.993960D-01 + MO Center= -1.4D-14, 2.4D-14, 1.6D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.155707 1 As s 4 -1.735405 1 As s - 24 -0.613125 1 As dxx 27 -0.613125 1 As dyy - 29 -0.613125 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.315981D-01 - MO Center= -2.4D-15, -5.0D-14, -4.6D-14, r^2= 5.1D+00 + 5 3.289895 1 As s 4 -1.709382 1 As s + 24 -0.691708 1 As dxx 27 -0.691708 1 As dyy + 29 -0.691708 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.130944D-01 + MO Center= 1.1D-14, -1.2D-15, 3.3D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.914442 1 As py 13 0.891778 1 As py - 17 0.839490 1 As pz 14 0.818683 1 As pz - 10 -0.252754 1 As py 11 -0.232037 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.315981D-01 - MO Center= 3.8D-15, 6.9D-15, -7.7D-15, r^2= 5.1D+00 + 12 1.257580 1 As px 15 1.058698 1 As px + 14 0.406433 1 As pz 9 -0.372582 1 As px + 17 0.342157 1 As pz 13 -0.159175 1 As py + + Vector 21 Occ=0.000000D+00 E= 3.130944D-01 + MO Center= 6.0D-15, 1.6D-15, -1.7D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.868154 1 As pz 14 0.846636 1 As pz - 16 -0.776441 1 As py 13 -0.757197 1 As py - 15 -0.431616 1 As px 12 -0.420919 1 As px - 11 -0.239960 1 As pz 10 0.214611 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.315981D-01 - MO Center= 1.5D-14, -4.2D-15, 3.8D-15, r^2= 5.1D+00 + 14 1.258134 1 As pz 17 1.059164 1 As pz + 12 -0.420605 1 As px 11 -0.372747 1 As pz + 15 -0.354088 1 As px + + Vector 22 Occ=0.000000D+00 E= 3.130944D-01 + MO Center= -2.3D-15, -2.4D-14, -2.7D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.163897 1 As px 12 1.135049 1 As px - 9 -0.321704 1 As px 16 -0.322147 1 As py - 13 -0.314163 1 As py 17 0.290535 1 As pz - 14 0.283334 1 As pz - - Vector 23 Occ=0.000000D+00 E= 4.675611D-01 - MO Center= -8.3D-17, -4.6D-16, 4.4D-16, r^2= 1.8D+00 + 13 1.316994 1 As py 16 1.108715 1 As py + 10 -0.390185 1 As py 14 0.154736 1 As pz + + Vector 23 Occ=0.000000D+00 E= 6.130765D-01 + MO Center= -2.0D-16, -5.5D-16, -2.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.138868 1 As dxy 26 -0.956049 1 As dxz - 24 -0.539598 1 As dxx 27 0.375918 1 As dyy - 19 -0.270062 1 As dxy 20 0.226710 1 As dxz - 29 0.163680 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 4.675611D-01 - MO Center= -5.1D-18, 2.4D-16, 4.6D-16, r^2= 1.8D+00 + 24 0.933459 1 As dxx 27 -0.640821 1 As dyy + 26 0.566027 1 As dxz 29 -0.292638 1 As dzz + 28 -0.239565 1 As dyz 18 -0.210965 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 6.130765D-01 + MO Center= -2.3D-16, 7.7D-17, -1.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.176440 1 As dxy 26 0.615128 1 As dxz - 29 -0.589927 1 As dzz 24 0.546574 1 As dxx - 19 -0.278971 1 As dxy 28 0.264481 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 4.675611D-01 - MO Center= 6.7D-16, -3.5D-16, 2.4D-16, r^2= 1.8D+00 + 29 0.938671 1 As dzz 26 0.613704 1 As dxz + 27 -0.606053 1 As dyy 24 -0.332618 1 As dxx + 23 -0.212143 1 As dzz 28 -0.191755 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 6.130765D-01 + MO Center= -2.3D-15, 3.8D-16, 1.4D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.196939 1 As dxz 28 -0.623798 1 As dyz - 29 0.563929 1 As dzz 25 0.500325 1 As dxy - 24 -0.442788 1 As dxx 20 -0.283833 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 4.675611D-01 - MO Center= -4.8D-17, -3.2D-16, -3.1D-16, r^2= 1.8D+00 + 26 1.482941 1 As dxz 27 0.511734 1 As dyy + 28 -0.380401 1 As dyz 20 -0.335150 1 As dxz + 29 -0.276577 1 As dzz 24 -0.235156 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 6.130765D-01 + MO Center= -6.5D-17, 1.5D-16, 3.7D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.634092 1 As dyz 22 -0.387495 1 As dyz - 26 0.359592 1 As dxz 29 0.306257 1 As dzz - 24 -0.263440 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 4.675611D-01 - MO Center= -4.3D-16, 7.1D-17, 6.5D-16, r^2= 1.8D+00 + 25 1.579346 1 As dxy 28 0.737737 1 As dyz + 19 -0.356938 1 As dxy 26 0.268043 1 As dxz + 22 -0.166731 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 6.130765D-01 + MO Center= 1.7D-16, -3.6D-16, -4.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.939949 1 As dyy 26 0.524628 1 As dxz - 29 -0.506548 1 As dzz 25 -0.445265 1 As dxy - 24 -0.433400 1 As dxx 21 -0.222892 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.229333D+00 - MO Center= -2.1D-16, -2.5D-16, -5.3D-16, r^2= 2.5D+00 + 28 1.532437 1 As dyz 25 -0.786367 1 As dxy + 26 0.404355 1 As dxz 22 -0.346336 1 As dyz + 19 0.177722 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.407463D+00 + MO Center= 6.2D-17, 2.4D-17, -3.2D-17, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.387303 1 As s 24 -1.813209 1 As dxx - 27 -1.813209 1 As dyy 29 -1.813209 1 As dzz - 4 0.796315 1 As s 3 -0.605750 1 As s - 2 0.181720 1 As s 18 -0.150596 1 As dxx - 21 -0.150596 1 As dyy 23 -0.150596 1 As dzz - + 5 3.266288 1 As s 24 -1.792789 1 As dxx + 27 -1.792789 1 As dyy 29 -1.792789 1 As dzz + 4 0.898384 1 As s 3 -0.558561 1 As s + 2 0.192137 1 As s 18 -0.173548 1 As dxx + 21 -0.173548 1 As dyy 23 -0.173548 1 As dzz + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 8 9 7 10 - overlap 1.000 1.000 0.908 0.874 0.784 1.000 0.890 0.964 0.898 0.970 + beta 1 2 3 3 4 6 9 8 7 11 + overlap 1.000 1.000 0.682 0.732 0.709 1.000 0.853 0.978 0.841 0.977 alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 13 14 15 16 18 17 19 22 - overlap 0.860 0.884 0.980 0.984 1.000 0.736 0.947 0.691 1.000 0.690 + beta 10 13 12 14 15 18 17 18 20 21 + overlap 0.978 0.966 0.950 0.966 1.000 0.724 0.680 0.596 0.898 0.785 alpha 21 22 23 24 25 26 27 28 29 - beta 21 20 27 25 23 24 26 28 29 - overlap 0.704 0.658 0.783 0.589 0.636 0.727 0.766 1.000 1.000 + beta 22 19 25 23 24 27 26 28 29 + overlap 0.793 0.999 0.706 0.842 0.741 0.781 0.821 0.999 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 8.4s wall: 8.4s + = 3.7510 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.84E-4 2.84E-4 2.85E-4 4.74E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.47E-2 6.80E-2 6.82E-2 6.82E-2 6.82E-2 6.82E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.51 0.52 0.52 0.52 0.52 0.52 8.72E-2 0.0 0.0 0.0 +dft:xcrho 54 63 84 0.11 0.11 0.11 0.11 0.11 0.12 1.39E-3 0.0 0.0 0.0 +dft:tabcd 54 63 84 0.15 0.16 0.16 0.15 0.16 0.16 1.91E-3 0.0 0.0 0.0 +dft:ebf 54 63 84 4.60E-2 4.62E-2 4.70E-2 4.48E-2 4.63E-2 4.89E-2 5.82E-4 0.0 0.0 0.0 +dft:excf 54 63 84 1.80E-2 2.10E-2 2.40E-2 2.12E-2 2.23E-2 2.29E-2 2.73E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 1.78E-3 1.78E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.43E-5 4.68E-5 5.13E-5 8.54E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 5.00E-3 4.81E-3 4.81E-3 4.81E-3 8.02E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.52 0.52 0.52 0.52 0.52 0.52 8.74E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.75E-3 3.00E-3 3.69E-3 3.77E-3 3.81E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.75E-3 1.00E-2 9.78E-3 9.79E-3 9.80E-3 9.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.60 0.60 0.61 0.61 0.61 0.61 0.61 0.0 0.0 0.0 +dft:total 1 1 1 0.61 0.62 0.62 0.63 0.63 0.63 0.63 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 T T F F F 1.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -51137,12 +35789,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + PKZB99 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -51154,7 +35806,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -51169,7 +35821,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -51178,18 +35830,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.46000000 Hartree-Fock Exchange - 1.00000000 PWB6K (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -51198,11968 +35844,537 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 36.4 + Time prior to 1st pass: 36.4 - Time after variat. SCF: 722.5 - Time prior to 1st pass: 722.5 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2236.0938508166 -2.24D+03 1.62D-02 3.49D-02 723.9 - 4.12D-03 1.65D-02 - d= 0,ls=0.0,diis 2 -2236.1128384303 -1.90D-02 2.16D-03 1.71D-03 725.1 - 2.65D-03 1.41D-03 - d= 0,ls=0.0,diis 3 -2236.1136753343 -8.37D-04 6.12D-04 9.97D-05 726.4 - 3.55D-04 1.01D-04 - d= 0,ls=0.0,diis 4 -2236.1137241842 -4.88D-05 9.56D-05 8.52D-07 727.7 - 1.82D-04 1.94D-06 - d= 0,ls=0.0,diis 5 -2236.1137260868 -1.90D-06 8.12D-06 4.73D-09 729.0 - 1.95D-05 2.71D-08 - d= 0,ls=0.0,diis 6 -2236.1137261059 -1.91D-08 5.94D-07 6.58D-11 730.3 - 2.23D-07 6.68D-12 + d= 0,ls=0.0,diis 1 -2235.2388595892 -2.24D+03 1.27D-02 2.27D-02 36.5 + 3.22D-03 5.17D-03 + d= 0,ls=0.0,diis 2 -2235.2583966245 -1.95D-02 2.84D-03 2.21D-03 36.6 + 1.19D-03 6.74D-04 + d= 0,ls=0.0,diis 3 -2235.2596305018 -1.23D-03 1.32D-03 1.41D-04 36.7 + 7.83D-04 6.32D-05 + d= 0,ls=0.0,diis 4 -2235.2597990527 -1.69D-04 1.72D-04 1.61D-06 36.9 + 3.05D-04 6.46D-06 + d= 0,ls=0.0,diis 5 -2235.2598055160 -6.46D-06 2.56D-05 6.85D-08 37.0 + 5.42D-05 1.63D-07 + d= 0,ls=0.0,diis 6 -2235.2598056740 -1.58D-07 2.18D-06 9.59D-10 37.1 + 5.33D-07 4.29D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2236.113726105897 - One electron energy = -3111.974736207141 - Coulomb energy = 959.516696552675 - Exchange-Corr. energy = -83.655686451432 + Total DFT energy = -2235.259805674024 + One electron energy = -3112.590873637965 + Coulomb energy = 960.179368698615 + Exchange-Corr. energy = -82.848300734674 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 33.000000009754 - - Total iterative time = 7.8s + Numeric. integr. density = 33.000000009024 + Total iterative time = 0.7s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.891904D+01 - MO Center= 5.6D-18, 9.8D-18, -7.9D-18, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.030934D+01 + MO Center= 6.7D-14, -1.1D-13, 5.1D-14, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.812175 1 As py 6 0.545707 1 As px - 8 0.169493 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.407804D+00 - MO Center= 1.0D-16, 7.7D-17, 1.1D-16, r^2= 1.2D-01 + 7 0.781696 1 As py 6 -0.479590 1 As px + 8 -0.380059 1 As pz + + Vector 6 Occ=1.000000D+00 E=-8.148660D+00 + MO Center= 8.4D-17, 3.0D-12, -1.6D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.145585 1 As s 2 -0.486879 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.401458D+00 - MO Center= -6.6D-17, -6.8D-17, 1.6D-16, r^2= 1.3D-01 + 3 1.166080 1 As s 2 -0.485323 1 As s + + Vector 7 Occ=1.000000D+00 E=-6.000332D+00 + MO Center= -6.0D-15, -1.6D-12, -5.4D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.029387 1 As pz 8 0.411307 1 As pz - 10 -0.327543 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.401458D+00 - MO Center= -1.4D-16, 3.2D-17, -9.4D-17, r^2= 1.3D-01 + 10 1.085454 1 As py 7 0.434434 1 As py + + Vector 8 Occ=1.000000D+00 E=-6.000332D+00 + MO Center= 1.1D-13, 1.0D-12, 8.1D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.816456 1 As py 9 -0.686898 1 As px - 7 0.326227 1 As py 6 -0.274460 1 As px - 11 0.194846 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.401458D+00 - MO Center= 9.7D-17, -1.5D-16, -3.4D-18, r^2= 1.3D-01 + 11 1.081765 1 As pz 8 0.432957 1 As pz + + Vector 9 Occ=1.000000D+00 E=-6.000332D+00 + MO Center= -1.0D-13, 1.0D-12, -5.2D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.833722 1 As px 10 0.634436 1 As py - 6 0.333126 1 As px 11 0.280699 1 As pz - 7 0.253498 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.854217D+00 - MO Center= -6.8D-17, 1.5D-17, 2.3D-18, r^2= 1.6D-01 + 9 1.081769 1 As px 6 0.432959 1 As px + + Vector 10 Occ=1.000000D+00 E=-2.198547D+00 + MO Center= 1.7D-15, 4.7D-15, 3.6D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.924597 1 As dyy 18 -0.768206 1 As dxx - 23 -0.156392 1 As dzz - - Vector 11 Occ=1.000000D+00 E=-1.854217D+00 - MO Center= -9.4D-18, 1.1D-16, 4.4D-17, r^2= 1.6D-01 + 18 0.837198 1 As dxx 23 -0.826440 1 As dzz + 20 0.436132 1 As dxz + + Vector 11 Occ=1.000000D+00 E=-2.198547D+00 + MO Center= 1.0D-15, 6.7D-16, 3.7D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.704106 1 As dyz 20 -0.176645 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.854217D+00 - MO Center= 1.5D-17, -3.7D-17, -2.0D-16, r^2= 1.6D-01 + 20 1.663852 1 As dxz 18 -0.219697 1 As dxx + 23 0.216502 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-2.198547D+00 + MO Center= -5.8D-14, -6.7D-13, 3.7D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.958843 1 As dzz 18 -0.621898 1 As dxx - 21 -0.336946 1 As dyy 20 -0.291124 1 As dxz - 19 -0.163411 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.854217D+00 - MO Center= 8.1D-17, -7.0D-17, -1.3D-16, r^2= 1.6D-01 + 22 1.700608 1 As dyz 19 -0.256263 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-2.198547D+00 + MO Center= 4.8D-14, -6.7D-13, 8.8D-15, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.577078 1 As dxz 19 0.574658 1 As dxy - 23 0.196861 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.854217D+00 - MO Center= 3.8D-16, -5.9D-17, -2.2D-17, r^2= 1.6D-01 + 19 1.700691 1 As dxy 22 0.255903 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-2.198547D+00 + MO Center= 6.3D-15, -8.9D-13, 1.4D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.605655 1 As dxy 20 -0.583804 1 As dxz - 22 -0.169773 1 As dyz - - Vector 15 Occ=1.000000D+00 E=-6.738513D-01 - MO Center= 5.9D-16, 3.8D-16, 9.7D-16, r^2= 1.3D+00 + 21 0.992808 1 As dyy 23 -0.505981 1 As dzz + 18 -0.486827 1 As dxx + + Vector 15 Occ=1.000000D+00 E=-8.463432D-01 + MO Center= 4.1D-15, 8.9D-11, -4.3D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.637798 1 As s 5 0.423171 1 As s - 3 -0.406354 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.901343D-01 - MO Center= 9.9D-16, 5.4D-16, -8.4D-16, r^2= 2.0D+00 + 4 0.604656 1 As s 5 0.418973 1 As s + 3 -0.396123 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.941929D-01 + MO Center= -4.8D-15, -5.8D-11, -1.9D-11, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.662166 1 As py 14 -0.507628 1 As pz - 10 -0.259205 1 As py 16 -0.228806 1 As py - 11 0.198711 1 As pz 17 0.175407 1 As pz - - Vector 17 Occ=1.000000D+00 E=-2.901343D-01 - MO Center= -1.7D-16, -1.4D-15, -1.1D-15, r^2= 2.0D+00 + 13 0.847107 1 As py 10 -0.328912 1 As py + 16 -0.278333 1 As py + + Vector 17 Occ=1.000000D+00 E=-3.941929D-01 + MO Center= 1.9D-11, 3.8D-11, 5.8D-12, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.653529 1 As pz 13 0.512757 1 As py - 11 -0.255824 1 As pz 17 -0.225822 1 As pz - 10 -0.200718 1 As py 16 -0.177179 1 As py - - Vector 18 Occ=1.000000D+00 E=-2.901343D-01 - MO Center= -3.9D-15, -7.5D-17, 1.8D-16, r^2= 2.0D+00 + 14 0.673384 1 As pz 12 0.513950 1 As px + 11 -0.261460 1 As pz 17 -0.221253 1 As pz + 9 -0.199555 1 As px 15 -0.168868 1 As px + + Vector 18 Occ=1.000000D+00 E=-3.941929D-01 + MO Center= -1.9D-11, 3.8D-11, -4.7D-12, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.827480 1 As px 9 -0.323917 1 As px - 15 -0.285929 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.134239D-01 - MO Center= 3.8D-13, 9.6D-14, 3.5D-13, r^2= 5.6D+00 + 12 0.673384 1 As px 14 -0.513950 1 As pz + 9 -0.261460 1 As px 15 -0.221253 1 As px + 11 0.199555 1 As pz 17 0.168868 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.831071D-01 + MO Center= -9.3D-11, -1.4D-07, -2.4D-07, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.937044 1 As px 17 0.849559 1 As pz - 12 0.814891 1 As px 14 0.738811 1 As pz - 16 0.234079 1 As py 9 -0.222643 1 As px - 13 0.203564 1 As py 11 -0.201856 1 As pz - - Vector 20 Occ=0.000000D+00 E= 2.134239D-01 - MO Center= -3.7D-13, 1.0D-14, 4.0D-13, r^2= 5.6D+00 + 5 3.207942 1 As s 4 -1.725894 1 As s + 24 -0.642167 1 As dxx 27 -0.642167 1 As dyy + 29 -0.642167 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.831415D-01 + MO Center= -4.0D-10, -9.2D-12, 2.4D-07, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.949678 1 As pz 15 0.867231 1 As px - 14 -0.825878 1 As pz 12 0.754179 1 As px - 11 0.225644 1 As pz 9 -0.206055 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.134239D-01 - MO Center= 3.3D-14, -2.7D-13, 3.7D-14, r^2= 5.6D+00 + 17 1.288745 1 As pz 14 1.111376 1 As pz + 11 -0.301400 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.831415D-01 + MO Center= 5.0D-10, -5.5D-12, 3.4D-12, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.264588 1 As py 13 1.099737 1 As py - 10 -0.300467 1 As py 17 -0.175948 1 As pz - 15 -0.156380 1 As px 14 -0.153011 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.143762D-01 - MO Center= -5.0D-14, 1.6D-13, -7.9D-13, r^2= 4.1D+00 + 15 1.288745 1 As px 12 1.111376 1 As px + 9 -0.301400 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.831415D-01 + MO Center= 2.0D-12, 1.4D-07, 4.7D-12, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.139118 1 As s 4 -1.736993 1 As s - 24 -0.601849 1 As dxx 27 -0.601849 1 As dyy - 29 -0.601849 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.143288D-01 - MO Center= 6.9D-17, 4.7D-17, -2.8D-16, r^2= 1.8D+00 + 16 1.288747 1 As py 13 1.111378 1 As py + 10 -0.301400 1 As py + + Vector 23 Occ=0.000000D+00 E= 5.014465D-01 + MO Center= 1.1D-14, -4.0D-11, 5.8D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.723312 1 As dyz 22 -0.415579 1 As dyz - 25 -0.394079 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 4.143288D-01 - MO Center= 4.2D-16, 1.7D-15, 8.5D-16, r^2= 1.8D+00 + 27 1.021413 1 As dyy 29 -0.512071 1 As dzz + 24 -0.509342 1 As dxx 21 -0.240872 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 5.014465D-01 + MO Center= 4.9D-12, -3.3D-11, 1.6D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.775077 1 As dyy 25 0.750150 1 As dxy - 26 0.698892 1 As dxz 29 -0.636661 1 As dzz - 21 -0.186911 1 As dyy 19 -0.180900 1 As dxy - 20 -0.168539 1 As dxz 28 0.164586 1 As dyz - 23 0.153532 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 4.143288D-01 - MO Center= -5.4D-16, -1.1D-15, 1.4D-16, r^2= 1.8D+00 + 25 1.685137 1 As dxy 28 0.538688 1 As dyz + 19 -0.397393 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 5.014465D-01 + MO Center= -5.0D-12, -3.3D-11, 1.5D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.024990 1 As dxz 24 0.817144 1 As dxx - 27 -0.544109 1 As dyy 29 -0.273035 1 As dzz - 20 -0.247178 1 As dxz 18 -0.197055 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 4.143288D-01 - MO Center= 2.6D-16, -6.6D-16, -9.4D-16, r^2= 1.8D+00 + 28 1.685134 1 As dyz 25 -0.538691 1 As dxy + 22 -0.397392 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.014465D-01 + MO Center= 2.0D-14, -1.1D-14, 1.7D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.014692 1 As dxz 29 0.748789 1 As dzz - 25 0.556076 1 As dxy 24 -0.533162 1 As dxx - 20 -0.244694 1 As dxz 27 -0.215627 1 As dyy - 23 -0.180571 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 4.143288D-01 - MO Center= -3.0D-16, 1.0D-15, -7.3D-16, r^2= 1.8D+00 + 24 0.879899 1 As dxx 29 -0.878321 1 As dzz + 18 -0.207500 1 As dxx 23 0.207128 1 As dzz + 26 0.196291 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 5.014465D-01 + MO Center= 5.3D-15, 2.3D-15, 1.7D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.449575 1 As dxy 26 -0.746211 1 As dxz - 28 0.351513 1 As dyz 19 -0.349567 1 As dxy - 27 -0.315458 1 As dyy 24 0.267895 1 As dxx - 20 0.179950 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.238042D+00 - MO Center= 1.2D-16, 5.4D-17, 4.9D-17, r^2= 2.5D+00 + 26 1.758223 1 As dxz 20 -0.414628 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.395365D+00 + MO Center= 4.3D-16, 1.2D-11, -1.9D-12, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.412637 1 As s 24 -1.816633 1 As dxx - 27 -1.816633 1 As dyy 29 -1.816633 1 As dzz - 4 0.797062 1 As s 3 -0.611674 1 As s - 2 0.182631 1 As s 18 -0.151011 1 As dxx - 21 -0.151011 1 As dyy 23 -0.151011 1 As dzz - - + 5 3.355180 1 As s 24 -1.807379 1 As dxx + 27 -1.807379 1 As dyy 29 -1.807379 1 As dzz + 4 0.853911 1 As s 3 -0.584243 1 As s + 2 0.188741 1 As s 18 -0.165342 1 As dxx + 21 -0.165342 1 As dyy 23 -0.165342 1 As dzz + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.891220D+01 - MO Center= -4.2D-17, -1.1D-17, -1.0D-17, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.029927D+01 + MO Center= -3.9D-14, -3.0D-14, -3.3D-15, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.881105 1 As px 7 0.400258 1 As py - 8 0.222648 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.397623D+00 - MO Center= 4.6D-17, -5.0D-17, -4.0D-17, r^2= 1.2D-01 + 6 0.762105 1 As px 7 0.635349 1 As py + + Vector 6 Occ=1.000000D+00 E=-8.132347D+00 + MO Center= -2.0D-16, 1.6D-12, -8.1D-13, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.144710 1 As s 2 -0.486967 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.388085D+00 - MO Center= -5.2D-17, -6.8D-17, 2.1D-16, r^2= 1.3D-01 + 3 1.164033 1 As s 2 -0.485541 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.977913D+00 + MO Center= -1.7D-14, 7.3D-13, 2.7D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.067284 1 As pz 8 0.426476 1 As pz - 10 0.176617 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.388085D+00 - MO Center= 1.3D-17, 3.8D-18, 1.2D-16, r^2= 1.3D-01 + 11 1.084524 1 As pz 8 0.434144 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.977913D+00 + MO Center= 1.9D-14, 7.5D-13, -3.8D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.064386 1 As py 7 0.425318 1 As py - 11 -0.183482 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.388085D+00 - MO Center= -2.4D-16, 2.9D-17, 7.8D-18, r^2= 1.3D-01 + 9 1.084994 1 As px 6 0.434332 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.977913D+00 + MO Center= -1.9D-15, -4.7D-13, -4.2D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.077210 1 As px 6 0.430443 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.843082D+00 - MO Center= -2.4D-17, -2.6D-17, -5.8D-17, r^2= 1.6D-01 + 10 1.084897 1 As py 7 0.434294 1 As py + + Vector 10 Occ=1.000000D+00 E=-2.186089D+00 + MO Center= 8.0D-16, 1.9D-15, 4.9D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.922240 1 As dzz 18 -0.781054 1 As dxx - - Vector 11 Occ=1.000000D+00 E=-1.843082D+00 - MO Center= 9.9D-17, -7.9D-18, 7.8D-18, r^2= 1.6D-01 + 18 0.790325 1 As dxx 23 -0.786094 1 As dzz + 20 -0.697942 1 As dxz + + Vector 11 Occ=1.000000D+00 E=-2.186089D+00 + MO Center= 3.7D-15, 1.9D-16, 5.0D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.982935 1 As dyy 18 -0.613854 1 As dxx - 23 -0.369080 1 As dzz - - Vector 12 Occ=1.000000D+00 E=-1.843082D+00 - MO Center= 3.0D-18, 5.0D-17, -1.3D-16, r^2= 1.6D-01 + 20 1.576451 1 As dxz 18 0.349929 1 As dxx + 23 -0.347991 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-2.186089D+00 + MO Center= -4.1D-14, -9.7D-13, 3.3D-15, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.706858 1 As dyz 20 -0.171499 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.843082D+00 - MO Center= 4.9D-17, -5.0D-17, 1.4D-16, r^2= 1.6D-01 + 19 1.718982 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-2.186089D+00 + MO Center= 3.7D-14, -9.7D-13, 5.0D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.614759 1 As dxz 19 -0.581851 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.843082D+00 - MO Center= -4.7D-17, 1.3D-17, 1.5D-18, r^2= 1.6D-01 + 22 1.718975 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-2.186089D+00 + MO Center= -1.1D-16, -1.3D-12, 1.7D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.613174 1 As dxy 20 0.568818 1 As dxz - 22 0.185006 1 As dyz - - Vector 15 Occ=1.000000D+00 E=-5.320234D-01 - MO Center= 1.4D-15, -3.5D-16, 1.5D-15, r^2= 1.3D+00 + 21 0.995366 1 As dyy 23 -0.501716 1 As dzz + 18 -0.493650 1 As dxx + + Vector 15 Occ=1.000000D+00 E=-6.079262D-01 + MO Center= -9.2D-16, -1.6D-10, 8.1D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.621251 1 As s 5 0.498628 1 As s - 3 -0.426454 1 As s - - Vector 16 Occ=0.000000D+00 E=-7.520832D-02 - MO Center= 1.2D-16, -6.6D-16, 3.3D-17, r^2= 2.6D+00 + 4 0.601521 1 As s 5 0.468568 1 As s + 3 -0.411052 1 As s + + Vector 16 Occ=0.000000D+00 E= 4.509196D-03 + MO Center= 1.6D-14, 4.0D-11, 5.1D-11, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.479880 1 As pz 13 0.439125 1 As py - 17 -0.354218 1 As pz 16 -0.324135 1 As py - 11 -0.202582 1 As pz 10 -0.185378 1 As py - - Vector 17 Occ=0.000000D+00 E=-7.520832D-02 - MO Center= 4.1D-16, 2.6D-16, 6.9D-16, r^2= 2.6D+00 + 17 0.433517 1 As pz 14 -0.401926 1 As pz + 16 0.398150 1 As py 13 -0.369137 1 As py + 11 0.179648 1 As pz 10 0.164992 1 As py + + Vector 17 Occ=0.000000D+00 E= 4.509196D-03 + MO Center= -1.5D-14, -4.3D-12, 3.9D-12, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.485987 1 As py 14 -0.426818 1 As pz - 16 -0.358725 1 As py 17 0.315051 1 As pz - 10 -0.205160 1 As py 11 0.180182 1 As pz - - Vector 18 Occ=0.000000D+00 E=-7.520832D-02 - MO Center= -6.4D-16, -6.1D-17, 7.9D-16, r^2= 2.6D+00 + 15 -0.588609 1 As px 12 0.545717 1 As px + 9 -0.243918 1 As px + + Vector 18 Occ=0.000000D+00 E= 4.509196D-03 + MO Center= 7.5D-16, 3.4D-11, -3.1D-11, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.641736 1 As px 15 -0.473690 1 As px - 9 -0.270910 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.407216D-01 - MO Center= 3.4D-14, 5.1D-15, 3.0D-14, r^2= 4.2D+00 + 16 -0.433517 1 As py 13 0.401926 1 As py + 17 0.398150 1 As pz 14 -0.369137 1 As pz + 10 -0.179648 1 As py 11 0.164992 1 As pz + + Vector 19 Occ=0.000000D+00 E= 3.234931D-01 + MO Center= -2.7D-15, -3.2D-09, 3.2D-09, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.185666 1 As s 4 -1.730477 1 As s - 24 -0.630141 1 As dxx 27 -0.630141 1 As dyy - 29 -0.630141 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.614324D-01 - MO Center= 1.2D-15, 1.8D-16, -2.9D-14, r^2= 4.9D+00 + 5 3.266866 1 As s 4 -1.711866 1 As s + 24 -0.675623 1 As dxx 27 -0.675623 1 As dyy + 29 -0.675623 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.530544D-01 + MO Center= -9.7D-16, -6.2D-12, -3.6D-12, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.233158 1 As pz 17 1.225495 1 As pz - 11 -0.352174 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.614324D-01 - MO Center= -3.3D-14, 3.8D-15, -1.3D-15, r^2= 4.9D+00 + 14 0.914519 1 As pz 13 0.904766 1 As py + 17 0.838691 1 As pz 16 0.829747 1 As py + 11 -0.265730 1 As pz 10 -0.262896 1 As py + + Vector 21 Occ=0.000000D+00 E= 3.530544D-01 + MO Center= -3.5D-15, -1.5D-12, 1.1D-12, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.225388 1 As px 15 1.217773 1 As px - 9 -0.349955 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.614324D-01 - MO Center= -9.8D-16, -8.5D-15, 8.2D-18, r^2= 4.9D+00 + 12 1.286448 1 As px 15 1.179781 1 As px + 9 -0.373800 1 As px + + Vector 22 Occ=0.000000D+00 E= 3.530544D-01 + MO Center= 4.7D-15, 3.3D-09, -3.2D-09, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.226302 1 As py 16 1.218682 1 As py - 10 -0.350216 1 As py - - Vector 23 Occ=0.000000D+00 E= 5.037810D-01 - MO Center= -9.6D-17, 4.7D-16, 1.9D-17, r^2= 1.8D+00 + 13 0.914519 1 As py 14 -0.904766 1 As pz + 16 0.838691 1 As py 17 -0.829747 1 As pz + 10 -0.265730 1 As py 11 0.262896 1 As pz + + Vector 23 Occ=0.000000D+00 E= 6.163573D-01 + MO Center= 9.7D-16, 1.1D-14, -5.2D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.764285 1 As dxy 19 -0.413152 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 5.037810D-01 - MO Center= -6.6D-17, -6.0D-17, -3.3D-16, r^2= 1.8D+00 + 24 0.884182 1 As dxx 29 -0.885352 1 As dzz + 18 -0.200162 1 As dxx 23 0.200427 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 6.163573D-01 + MO Center= 2.0D-15, 7.4D-15, -5.1D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.524925 1 As dxz 28 0.462502 1 As dyz - 27 0.425521 1 As dyy 20 -0.357100 1 As dxz - 29 -0.321273 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 5.037810D-01 - MO Center= -2.7D-16, -7.6D-17, -8.1D-16, r^2= 1.8D+00 + 26 1.769537 1 As dxz 20 -0.400589 1 As dxz + + Vector 25 Occ=0.000000D+00 E= 6.163573D-01 + MO Center= -2.4D-12, 6.0D-12, -1.4D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.838689 1 As dzz 27 -0.758780 1 As dyy - 26 0.741055 1 As dxz 23 -0.196400 1 As dzz - 21 0.177688 1 As dyy 20 -0.173537 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 5.037810D-01 - MO Center= -6.3D-16, 1.1D-16, -4.4D-16, r^2= 1.8D+00 + 25 1.517991 1 As dxy 28 0.909354 1 As dyz + 19 -0.343644 1 As dxy 22 -0.205860 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 6.163573D-01 + MO Center= 2.3D-12, 6.1D-12, -3.9D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.011361 1 As dxx 27 -0.529408 1 As dyy - 29 -0.481953 1 As dzz 18 -0.236836 1 As dxx - 26 0.230967 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 5.037810D-01 - MO Center= -6.5D-17, -2.9D-18, -1.1D-15, r^2= 1.8D+00 + 28 1.518002 1 As dyz 25 -0.909423 1 As dxy + 22 -0.343647 1 As dyz 19 0.205876 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 6.163573D-01 + MO Center= 1.9D-14, 7.7D-12, -1.6D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.704344 1 As dyz 26 -0.446037 1 As dxz - 22 -0.399115 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.278306D+00 - MO Center= -1.1D-16, -6.8D-19, -1.1D-18, r^2= 2.5D+00 + 27 1.021630 1 As dyy 24 -0.511840 1 As dxx + 29 -0.509790 1 As dzz 21 -0.231277 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.432753D+00 + MO Center= 6.3D-16, 4.0D-11, -4.3D-11, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.361161 1 As s 24 -1.808680 1 As dxx - 27 -1.808680 1 As dyy 29 -1.808680 1 As dzz - 4 0.818736 1 As s 3 -0.597940 1 As s - 2 0.183959 1 As s 18 -0.154542 1 As dxx - 21 -0.154542 1 As dyy 23 -0.154542 1 As dzz - + 5 3.292364 1 As s 24 -1.796299 1 As dxx + 27 -1.796299 1 As dyy 29 -1.796299 1 As dzz + 4 0.880169 1 As s 3 -0.574510 1 As s + 2 0.190310 1 As s 18 -0.166645 1 As dxx + 21 -0.166645 1 As dyy 23 -0.166645 1 As dzz + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 3 5 6 7 8 9 11 - overlap 1.000 1.000 0.744 0.650 0.856 1.000 0.891 0.766 0.838 0.973 + beta 1 2 3 5 4 6 9 7 8 10 + overlap 1.000 1.000 0.917 0.981 0.928 1.000 1.000 0.994 0.994 0.782 alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 10 13 14 15 17 16 18 21 20 - overlap 0.989 0.959 0.756 0.753 1.000 0.955 0.954 0.926 0.720 0.755 + beta 11 13 12 14 15 18 17 17 19 20 + overlap 0.782 0.974 0.974 1.000 1.000 0.714 0.588 0.770 1.000 0.689 alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 27 24 26 25 23 28 29 - overlap 0.950 1.000 0.921 0.710 0.872 0.765 0.787 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 8.4s wall: 8.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.61441290 Hartree-Fock Exchange - 1.00000000 DLDF (K Pernal, R Podeszwa, K Patkowski, K Szalewicz, Phys.Rev.Lett. 103, 263201 (2009) doi:10.1103/PhysRevLett.103.263201) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 730.9 - Time prior to 1st pass: 730.9 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2237.4166545386 -2.24D+03 1.56D-02 2.66D-02 732.2 - 6.79D-03 8.01D-03 - d= 0,ls=0.0,diis 2 -2237.4382915788 -2.16D-02 1.76D-03 1.46D-03 733.5 - 4.12D-03 1.78D-03 - d= 0,ls=0.0,diis 3 -2237.4393934706 -1.10D-03 8.48D-04 8.13D-05 734.7 - 4.51D-04 1.15D-04 - d= 0,ls=0.0,diis 4 -2237.4394573772 -6.39D-05 1.10D-04 1.86D-06 736.0 - 7.97D-05 1.74D-06 - d= 0,ls=0.0,diis 5 -2237.4394585153 -1.14D-06 3.79D-06 2.75D-09 737.2 - 7.95D-06 2.30D-08 - d= 0,ls=0.0,diis 6 -2237.4394585185 -3.29D-09 6.02D-07 6.25D-11 738.4 - 1.20D-06 1.05D-10 - - - Total DFT energy = -2237.439458518538 - One electron energy = -3112.064478608027 - Coulomb energy = 959.623374191846 - Exchange-Corr. energy = -84.998354102356 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000008707 - - Total iterative time = 7.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.927445D+01 - MO Center= 3.4D-18, -1.2D-17, -6.6D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.942561 1 As py 6 0.283545 1 As px - - Vector 6 Occ=1.000000D+00 E=-7.592419D+00 - MO Center= 1.2D-17, -3.9D-17, -4.0D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.153199 1 As s 2 -0.486277 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.557067D+00 - MO Center= 6.4D-17, -8.1D-17, 1.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.989427 1 As pz 9 -0.445606 1 As px - 8 0.395211 1 As pz 6 -0.177991 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.557067D+00 - MO Center= -1.4D-16, -3.0D-16, -1.3D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.072370 1 As py 7 0.428342 1 As py - 9 -0.153465 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.557067D+00 - MO Center= -8.4D-18, 1.2D-16, -1.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.977467 1 As px 11 0.441093 1 As pz - 6 0.390434 1 As px 8 0.176188 1 As pz - 10 0.165993 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.946512D+00 - MO Center= -2.6D-17, -5.0D-18, 7.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.578031 1 As dxz 19 0.438609 1 As dxy - 22 -0.359310 1 As dyz 21 0.203251 1 As dyy - 18 -0.169049 1 As dxx - - Vector 11 Occ=1.000000D+00 E=-1.946512D+00 - MO Center= 7.8D-18, 4.7D-18, 7.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.674118 1 As dyz 20 0.355432 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.946512D+00 - MO Center= 9.4D-17, 2.4D-16, 5.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.925930 1 As dyy 23 -0.548321 1 As dzz - 20 -0.430417 1 As dxz 19 0.396441 1 As dxy - 18 -0.377609 1 As dxx - - Vector 13 Occ=1.000000D+00 E=-1.946512D+00 - MO Center= 3.4D-16, -3.8D-16, 1.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.605794 1 As dxy 20 -0.349208 1 As dxz - 21 -0.284357 1 As dyy 18 0.174647 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.946512D+00 - MO Center= 6.6D-17, -2.1D-18, -5.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.884195 1 As dxx 23 -0.818967 1 As dzz - 20 0.173378 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-7.209031D-01 - MO Center= 4.9D-17, -4.4D-16, -5.7D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.636679 1 As s 3 -0.399968 1 As s - 5 0.399936 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.184008D-01 - MO Center= 6.3D-15, -1.5D-15, 2.4D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.829761 1 As pz 11 -0.322254 1 As pz - 17 -0.266493 1 As pz 12 -0.154386 1 As px - - Vector 17 Occ=1.000000D+00 E=-3.184008D-01 - MO Center= -1.1D-15, -6.6D-16, -1.3D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.742177 1 As px 13 0.408691 1 As py - 9 -0.288239 1 As px 15 -0.238364 1 As px - 10 -0.158723 1 As py - - Vector 18 Occ=1.000000D+00 E=-3.184008D-01 - MO Center= -9.1D-16, 1.5D-15, -3.5D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.738451 1 As py 12 -0.387440 1 As px - 10 -0.286792 1 As py 16 -0.237167 1 As py - 14 -0.171325 1 As pz 9 0.150470 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.316057D-01 - MO Center= -8.3D-15, -1.3D-15, -2.5D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.247305 1 As pz 14 1.071637 1 As pz - 15 0.324531 1 As px 11 -0.290789 1 As pz - 12 0.278825 1 As px - - Vector 20 Occ=0.000000D+00 E= 2.316057D-01 - MO Center= 1.3D-14, 6.5D-14, -6.6D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.253741 1 As py 13 1.077166 1 As py - 10 -0.292290 1 As py 15 0.277069 1 As px - 12 0.238047 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.316057D-01 - MO Center= -3.1D-14, 6.7D-15, 6.5D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.217167 1 As px 12 1.045744 1 As px - 17 -0.304733 1 As pz 16 -0.298706 1 As py - 9 -0.283763 1 As px 14 -0.261815 1 As pz - 13 -0.256637 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.355929D-01 - MO Center= 2.4D-14, -7.1D-14, 2.3D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.163481 1 As s 4 -1.731637 1 As s - 24 -0.614262 1 As dxx 27 -0.614262 1 As dyy - 29 -0.614262 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.329884D-01 - MO Center= -2.2D-15, 3.5D-15, 4.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.248392 1 As dxz 25 1.216604 1 As dxy - 20 -0.298604 1 As dxz 19 -0.291001 1 As dxy - 28 0.276232 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 4.329884D-01 - MO Center= -3.4D-16, -1.9D-16, 5.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.098279 1 As dxy 28 -1.043294 1 As dyz - 26 -0.848434 1 As dxz 19 -0.262699 1 As dxy - 22 0.249547 1 As dyz 20 0.202938 1 As dxz - 24 0.177320 1 As dxx 29 -0.159963 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 4.329884D-01 - MO Center= 1.3D-15, -4.1D-16, 3.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.223669 1 As dyz 26 -0.897873 1 As dxz - 25 0.661006 1 As dxy 24 -0.327915 1 As dxx - 22 -0.292691 1 As dyz 29 0.292534 1 As dzz - 20 0.214763 1 As dxz 19 -0.158107 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 4.329884D-01 - MO Center= -7.3D-16, 3.0D-16, -1.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.961527 1 As dzz 28 -0.583020 1 As dyz - 24 -0.484542 1 As dxx 27 -0.476985 1 As dyy - 23 -0.229989 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 4.329884D-01 - MO Center= -1.1D-15, -8.7D-16, 2.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.899672 1 As dyy 24 -0.816862 1 As dxx - 28 -0.356566 1 As dyz 21 -0.215194 1 As dyy - 18 0.195386 1 As dxx 26 0.175423 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.271704D+00 - MO Center= 5.3D-17, -7.6D-17, -6.6D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.395099 1 As s 24 -1.814396 1 As dxx - 27 -1.814396 1 As dyy 29 -1.814396 1 As dzz - 4 0.818353 1 As s 3 -0.598284 1 As s - 2 0.185145 1 As s 18 -0.158172 1 As dxx - 21 -0.158172 1 As dyy 23 -0.158172 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.926676D+01 - MO Center= -9.9D-18, -2.4D-17, -4.1D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.928036 1 As pz 7 0.307568 1 As py - 6 0.174288 1 As px - - Vector 6 Occ=1.000000D+00 E=-7.581700D+00 - MO Center= -2.6D-17, 6.3D-17, -6.8D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.150673 1 As s 2 -0.486466 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.543197D+00 - MO Center= -4.3D-17, -5.7D-17, -1.2D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.777419 1 As pz 10 0.603758 1 As py - 9 -0.456791 1 As px 8 0.310561 1 As pz - 7 0.241188 1 As py 6 -0.182478 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.543197D+00 - MO Center= -1.1D-17, -1.3D-16, -1.5D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.767326 1 As py 9 0.751648 1 As px - 7 0.306529 1 As py 6 0.300266 1 As px - 11 -0.154271 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.543197D+00 - MO Center= -5.3D-17, -7.0D-17, 1.1D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.741204 1 As pz 9 0.635555 1 As px - 10 -0.473551 1 As py 8 0.296094 1 As pz - 6 0.253889 1 As px 7 -0.189173 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.938610D+00 - MO Center= -2.9D-17, 1.5D-17, 1.3D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.685760 1 As dxz 19 0.252824 1 As dxy - 22 0.191266 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.938610D+00 - MO Center= -3.9D-17, -1.3D-17, -3.4D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.654110 1 As dxy 22 0.377628 1 As dyz - 20 -0.286270 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.938610D+00 - MO Center= 1.6D-17, 1.4D-17, -1.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.667174 1 As dyz 19 -0.404655 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.938610D+00 - MO Center= 6.0D-18, 2.9D-17, 8.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.951761 1 As dyy 23 -0.720908 1 As dzz - 18 -0.230852 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.938610D+00 - MO Center= 2.5D-17, 1.6D-17, 3.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.963430 1 As dxx 23 -0.677566 1 As dzz - 21 -0.285865 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-5.584307D-01 - MO Center= 1.2D-16, -1.8D-16, 1.6D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.664446 1 As s 4 0.516709 1 As s - 3 -0.434314 1 As s - - Vector 16 Occ=0.000000D+00 E=-9.782510D-02 - MO Center= -9.1D-17, -5.9D-16, 2.1D-16, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.620054 1 As pz 14 -0.482923 1 As pz - 11 0.223936 1 As pz - - Vector 17 Occ=0.000000D+00 E=-9.782510D-02 - MO Center= -1.9D-16, -7.1D-16, 8.0D-17, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.630071 1 As py 13 -0.490724 1 As py - 10 0.227553 1 As py - - Vector 18 Occ=0.000000D+00 E=-9.782510D-02 - MO Center= -6.3D-16, -6.0D-16, -7.6D-17, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.621241 1 As px 12 -0.483847 1 As px - 9 0.224364 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.601142D-01 - MO Center= -3.3D-15, 4.9D-17, -6.7D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.224432 1 As s 4 -1.750089 1 As s - 24 -0.667062 1 As dxx 27 -0.667062 1 As dyy - 29 -0.667062 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.528616D-01 - MO Center= -2.4D-17, 3.5D-16, 1.1D-16, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.305241 1 As py 16 1.154001 1 As py - 10 -0.383099 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.528616D-01 - MO Center= 1.2D-15, -6.7D-16, 7.4D-15, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.287439 1 As pz 17 1.138262 1 As pz - 11 -0.377874 1 As pz 12 0.216928 1 As px - 15 0.191792 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.528616D-01 - MO Center= 2.4D-15, 2.7D-17, -4.9D-16, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.288752 1 As px 15 1.139423 1 As px - 9 -0.378259 1 As px 14 -0.215719 1 As pz - 17 -0.190723 1 As pz - - Vector 23 Occ=0.000000D+00 E= 4.954636D-01 - MO Center= 2.0D-16, 4.9D-17, 7.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.694150 1 As dxz 25 0.473056 1 As dxy - 20 -0.392143 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 4.954636D-01 - MO Center= 3.4D-16, 7.2D-16, -2.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.701394 1 As dxy 26 -0.476400 1 As dxz - 19 -0.393819 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 4.954636D-01 - MO Center= -6.1D-17, 1.0D-15, -5.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.763937 1 As dyz 22 -0.408296 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 4.954636D-01 - MO Center= -5.4D-17, 3.5D-16, -6.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.975544 1 As dzz 27 -0.735890 1 As dyy - 24 -0.239653 1 As dxx 23 -0.225808 1 As dzz - 21 0.170336 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 4.954636D-01 - MO Center= 2.4D-16, 5.5D-16, -6.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.991802 1 As dxx 27 -0.702778 1 As dyy - 29 -0.289024 1 As dzz 18 -0.229571 1 As dxx - 21 0.162671 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.279470D+00 - MO Center= 2.3D-16, -5.6D-17, 1.6D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.295980 1 As s 24 -1.797761 1 As dxx - 27 -1.797761 1 As dyy 29 -1.797761 1 As dzz - 4 0.869213 1 As s 3 -0.574720 1 As s - 2 0.189537 1 As s 18 -0.165550 1 As dxx - 21 -0.165550 1 As dyy 23 -0.165550 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 8 9 10 - overlap 1.000 1.000 0.883 0.845 0.758 1.000 0.823 0.609 0.738 0.911 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 13 11 14 15 16 18 17 21 20 - overlap 0.908 0.930 0.915 0.952 0.997 0.956 0.873 0.872 0.950 0.922 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 23 24 25 26 27 28 29 - overlap 0.923 0.997 0.865 0.746 0.723 0.889 0.909 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7555 (Exact = 3.7500) - - - Task times cpu: 8.1s wall: 8.1s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 FT97 (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 739.1 - Time prior to 1st pass: 739.1 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.3692951713 -2.24D+03 1.85D-02 5.37D-02 740.3 - 1.25D-02 5.32D-02 - d= 0,ls=0.0,diis 2 -2235.3913805398 -2.21D-02 8.39D-03 4.24D-03 741.5 - 3.10D-03 6.61D-04 - d= 0,ls=0.0,diis 3 -2235.3940424882 -2.66D-03 1.98D-03 9.40D-04 742.8 - 1.01D-03 8.76D-04 - d= 0,ls=0.0,diis 4 -2235.3945965406 -5.54D-04 7.10D-05 2.06D-06 744.0 - 4.87D-04 6.32D-05 - d= 0,ls=0.0,diis 5 -2235.3946102085 -1.37D-05 1.29D-05 2.57D-07 745.2 - 2.19D-04 7.06D-06 - Resetting Diis - d= 0,ls=0.0,diis 6 -2235.3946114541 -1.25D-06 5.64D-06 3.46D-09 746.4 - 6.60D-06 3.94D-09 - d= 0,ls=0.0,diis 7 -2235.3946114573 -3.18D-09 9.89D-08 5.56D-13 747.7 - 1.10D-07 2.94D-12 - - - Total DFT energy = -2235.394611457251 - One electron energy = -3110.919118080503 - Coulomb energy = 958.397403636769 - Exchange-Corr. energy = -82.872897013517 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000012108 - - Total iterative time = 8.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.766140D+01 - MO Center= -7.9D-16, -1.5D-15, 1.4D-16, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.822584 1 As py 6 0.541602 1 As px - - Vector 6 Occ=1.000000D+00 E=-6.816769D+00 - MO Center= -7.5D-14, -8.1D-14, -6.2D-14, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.138351 1 As s 2 -0.487324 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.909725D+00 - MO Center= -6.3D-14, -1.2D-14, -1.8D-15, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.818461 1 As py 9 -0.674254 1 As px - 7 0.327046 1 As py 6 -0.269423 1 As px - 11 -0.223018 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.909725D+00 - MO Center= -1.2D-14, 7.2D-14, 8.0D-14, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.843929 1 As pz 10 0.554184 1 As py - 9 0.393570 1 As px 8 0.337222 1 As pz - 7 0.221444 1 As py 6 0.157265 1 As px - - Vector 9 Occ=1.000000D+00 E=-4.909725D+00 - MO Center= 1.1D-14, -1.7D-14, -3.3D-14, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.751477 1 As px 11 -0.642090 1 As pz - 10 0.444113 1 As py 6 0.300280 1 As px - 8 -0.256570 1 As pz 7 0.177461 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.556083D+00 - MO Center= 2.8D-14, -4.0D-14, 2.2D-14, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.813622 1 As dyy 19 -0.698667 1 As dxy - 20 -0.479907 1 As dxz 22 0.469794 1 As dyz - 23 -0.471341 1 As dzz 18 -0.342281 1 As dxx - - Vector 11 Occ=1.000000D+00 E=-1.556083D+00 - MO Center= 6.5D-14, -4.0D-14, 2.2D-14, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.104429 1 As dxy 18 -0.637211 1 As dxx - 22 0.571398 1 As dyz 23 0.441324 1 As dzz - 20 -0.342255 1 As dxz 21 0.195888 1 As dyy - - Vector 12 Occ=1.000000D+00 E=-1.556083D+00 - MO Center= -2.2D-14, 1.4D-14, -1.5D-14, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.154463 1 As dyz 18 0.622371 1 As dxx - 20 -0.598544 1 As dxz 23 -0.317920 1 As dzz - 21 -0.304451 1 As dyy 19 0.297474 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.556083D+00 - MO Center= 3.3D-15, -5.8D-15, 7.0D-14, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.222940 1 As dxz 22 1.018635 1 As dyz - 19 -0.489239 1 As dxy 23 0.232644 1 As dzz - 18 -0.157630 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.556083D+00 - MO Center= -1.9D-14, -1.3D-14, 8.1D-15, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.951843 1 As dxy 20 0.860502 1 As dxz - 23 -0.639107 1 As dzz 21 0.426513 1 As dyy - 18 0.212594 1 As dxx 22 -0.155388 1 As dyz - - Vector 15 Occ=1.000000D+00 E=-5.207150D-01 - MO Center= 4.7D-12, -8.9D-12, -8.5D-12, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.650933 1 As s 5 0.451894 1 As s - 3 -0.428198 1 As s - - Vector 16 Occ=1.000000D+00 E=-1.938094D-01 - MO Center= -2.0D-12, -1.8D-12, -2.5D-12, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.542899 1 As px 14 -0.511072 1 As pz - 13 0.312453 1 As py 9 -0.215997 1 As px - 15 -0.216532 1 As px 11 0.203334 1 As pz - 17 0.203838 1 As pz - - Vector 17 Occ=1.000000D+00 E=-1.938094D-01 - MO Center= 5.5D-12, 1.7D-12, 2.7D-12, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.612931 1 As pz 13 0.393930 1 As py - 12 0.350280 1 As px 11 -0.243859 1 As pz - 17 -0.244464 1 As pz 10 -0.156728 1 As py - 16 -0.157117 1 As py - - Vector 18 Occ=1.000000D+00 E=-1.938094D-01 - MO Center= -1.5D-12, 3.4D-12, -7.3D-12, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.633051 1 As py 12 -0.485927 1 As px - 10 -0.251864 1 As py 16 -0.252489 1 As py - 9 0.193330 1 As px 15 0.193809 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.635623D-01 - MO Center= 4.3D-11, -2.8D-10, -9.4D-11, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.055224 1 As s 4 -1.753685 1 As s - 24 -0.556336 1 As dxx 27 -0.556336 1 As dyy - 29 -0.556336 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.711595D-01 - MO Center= 1.1D-11, 6.5D-12, -1.0D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.846560 1 As pz 15 0.825714 1 As px - 14 -0.754783 1 As pz 12 0.736197 1 As px - 16 0.485719 1 As py 13 0.433061 1 As py - 11 0.208983 1 As pz 9 -0.203837 1 As px - - Vector 21 Occ=0.000000D+00 E= 1.711595D-01 - MO Center= 8.5D-11, 7.8D-11, 1.3D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.949061 1 As pz 14 0.846172 1 As pz - 15 0.634640 1 As px 16 0.575242 1 As py - 12 0.565838 1 As px 13 0.512880 1 As py - 11 -0.234287 1 As pz 9 -0.156668 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.711595D-01 - MO Center= -1.4D-10, 1.9D-10, -2.4D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.033229 1 As py 13 0.921215 1 As py - 15 -0.741497 1 As px 12 -0.661110 1 As px - 10 -0.255064 1 As py 9 0.183047 1 As px - - Vector 23 Occ=0.000000D+00 E= 3.577391D-01 - MO Center= -2.2D-12, 1.0D-12, 3.6D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.032825 1 As dxy 28 -0.681097 1 As dyz - 26 0.640256 1 As dxz 29 -0.584543 1 As dzz - 27 0.493283 1 As dyy 19 -0.255285 1 As dxy - 22 0.168348 1 As dyz 20 -0.158253 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 3.577391D-01 - MO Center= -7.0D-13, -1.7D-13, 3.4D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.452654 1 As dxz 24 -0.499093 1 As dxx - 29 0.477159 1 As dzz 20 -0.359055 1 As dxz - 28 0.177586 1 As dyz 25 -0.176043 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 3.577391D-01 - MO Center= 8.8D-13, -2.0D-12, 3.1D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.293532 1 As dyz 24 0.594822 1 As dxx - 26 0.503260 1 As dxz 25 0.373109 1 As dxy - 22 -0.319724 1 As dyz 29 -0.302328 1 As dzz - 27 -0.292495 1 As dyy - - Vector 26 Occ=0.000000D+00 E= 3.577391D-01 - MO Center= -8.5D-13, 5.7D-12, 3.0D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.842833 1 As dyy 28 0.809010 1 As dyz - 25 -0.547926 1 As dxy 24 -0.421444 1 As dxx - 29 -0.421390 1 As dzz 21 -0.208325 1 As dyy - 26 -0.203517 1 As dxz 22 -0.199964 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 3.577391D-01 - MO Center= -3.3D-12, 2.5D-12, 2.2D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.260987 1 As dxy 26 -0.558947 1 As dxz - 28 0.551445 1 As dyz 24 -0.503551 1 As dxx - 29 0.451743 1 As dzz 19 -0.311680 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.128004D+00 - MO Center= -8.7D-13, 1.9D-13, 1.9D-12, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.480034 1 As s 24 -1.828181 1 As dxx - 27 -1.828181 1 As dyy 29 -1.828181 1 As dzz - 4 0.738422 1 As s 3 -0.628542 1 As s - 2 0.176771 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.765684D+01 - MO Center= -3.1D-15, 3.4D-16, 2.0D-15, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.823703 1 As px 8 -0.541692 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.809689D+00 - MO Center= 2.4D-14, -8.1D-14, -1.5D-13, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.139241 1 As s 2 -0.487181 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.902120D+00 - MO Center= -3.6D-16, -6.5D-14, -1.8D-14, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.847170 1 As pz 10 -0.643251 1 As py - 8 0.338518 1 As pz 7 -0.257034 1 As py - 9 -0.205865 1 As px - - Vector 8 Occ=1.000000D+00 E=-4.902120D+00 - MO Center= -2.8D-14, 7.6D-14, 2.8D-14, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.853478 1 As py 11 0.559699 1 As pz - 9 -0.363540 1 As px 7 0.341038 1 As py - 8 0.223648 1 As pz - - Vector 9 Occ=1.000000D+00 E=-4.902120D+00 - MO Center= 3.6D-14, -2.3D-14, -4.3D-14, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.999654 1 As px 6 0.399448 1 As px - 11 0.378007 1 As pz 10 0.177912 1 As py - 8 0.151046 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.549583D+00 - MO Center= -1.1D-14, 1.7D-14, 2.1D-14, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.014986 1 As dyz 21 0.654170 1 As dyy - 20 0.590809 1 As dxz 19 -0.506085 1 As dxy - 23 -0.399246 1 As dzz 18 -0.254925 1 As dxx - - Vector 11 Occ=1.000000D+00 E=-1.549583D+00 - MO Center= -3.4D-15, -3.3D-15, 9.9D-15, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 -1.083900 1 As dyz 20 1.009904 1 As dxz - 19 -0.485813 1 As dxy 18 -0.410842 1 As dxx - 23 0.232277 1 As dzz 21 0.178565 1 As dyy - - Vector 12 Occ=1.000000D+00 E=-1.549583D+00 - MO Center= 2.5D-16, 1.7D-14, 3.4D-14, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.843979 1 As dzz 22 0.822895 1 As dyz - 18 -0.443107 1 As dxx 21 -0.400872 1 As dyy - 20 0.332431 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.549583D+00 - MO Center= -5.9D-15, 7.8D-15, -2.3D-15, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.182141 1 As dxy 18 -0.604316 1 As dxx - 21 0.565263 1 As dyy 20 -0.358896 1 As dxz - 22 -0.203136 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-1.549583D+00 - MO Center= 7.3D-15, 1.7D-14, 1.9D-14, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.154010 1 As dxz 19 1.018214 1 As dxy - 18 0.429752 1 As dxx 23 -0.229849 1 As dzz - 21 -0.199903 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-5.128846D-01 - MO Center= 6.3D-12, 3.7D-12, -4.9D-12, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.763174 1 As s 3 -0.414829 1 As s - 5 0.356123 1 As s 2 0.158055 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.588072D-01 - MO Center= 1.3D-12, 8.5D-13, 1.6D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.755349 1 As pz 12 0.483368 1 As px - 11 -0.291451 1 As pz 9 -0.186507 1 As px - 17 -0.183307 1 As pz - - Vector 17 Occ=0.000000D+00 E=-1.588072D-01 - MO Center= 4.2D-12, 2.3D-12, -1.1D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.581467 1 As px 13 -0.550492 1 As py - 14 -0.406555 1 As pz 9 -0.224359 1 As px - 10 0.212407 1 As py 11 0.156869 1 As pz - - Vector 18 Occ=0.000000D+00 E=-1.588072D-01 - MO Center= 2.1D-12, 1.6D-12, 8.4D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.707923 1 As py 12 0.484441 1 As px - 10 -0.273152 1 As py 14 -0.265694 1 As pz - 9 -0.186921 1 As px 16 -0.171798 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.964885D-01 - MO Center= 5.6D-12, 7.6D-12, -2.2D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.999491 1 As py 13 0.822970 1 As py - 15 0.758778 1 As px 12 0.624769 1 As px - 17 -0.340789 1 As pz 14 -0.280602 1 As pz - 10 -0.221945 1 As py 9 -0.168492 1 As px - - Vector 20 Occ=0.000000D+00 E= 1.964885D-01 - MO Center= 2.5D-11, -3.4D-11, -4.2D-11, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.922022 1 As pz 14 0.759183 1 As pz - 16 0.732786 1 As py 13 0.603368 1 As py - 15 -0.551147 1 As px 12 -0.453809 1 As px - 11 -0.204742 1 As pz 10 -0.162721 1 As py - - Vector 21 Occ=0.000000D+00 E= 1.964885D-01 - MO Center= -2.2D-11, 8.9D-12, -2.0D-11, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.900753 1 As px 17 0.851235 1 As pz - 12 0.741671 1 As px 14 0.700898 1 As pz - 16 -0.393580 1 As py 13 -0.324069 1 As py - 9 -0.200019 1 As px 11 -0.189023 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.171970D-01 - MO Center= -9.9D-12, 1.7D-11, 6.4D-11, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.119759 1 As s 4 -1.704876 1 As s - 24 -0.579567 1 As dxx 27 -0.579567 1 As dyy - 29 -0.579567 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.141991D-01 - MO Center= -4.1D-13, -1.2D-12, 3.2D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.163125 1 As dxz 25 -0.738404 1 As dxy - 28 -0.673995 1 As dyz 24 0.499789 1 As dxx - 29 -0.329261 1 As dzz 20 -0.288807 1 As dxz - 19 0.183348 1 As dxy 27 -0.170527 1 As dyy - 22 0.167355 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 4.141991D-01 - MO Center= -1.9D-12, -2.9D-12, 1.6D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.873447 1 As dzz 26 0.721634 1 As dxz - 27 -0.612042 1 As dyy 28 0.428462 1 As dyz - 24 -0.261406 1 As dxx 23 -0.216879 1 As dzz - 20 -0.179183 1 As dxz 21 0.151971 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 4.141991D-01 - MO Center= -5.1D-12, -3.2D-12, 7.4D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.115873 1 As dxz 25 0.868496 1 As dxy - 27 0.577525 1 As dyy 24 -0.384464 1 As dxx - 28 0.300395 1 As dyz 20 -0.277074 1 As dxz - 19 -0.215650 1 As dxy 29 -0.193060 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 4.141991D-01 - MO Center= -2.8D-12, 7.1D-13, 2.0D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.279920 1 As dxy 28 -0.958932 1 As dyz - 27 -0.423089 1 As dyy 19 -0.317807 1 As dxy - 24 0.297433 1 As dxx 22 0.238105 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 4.141991D-01 - MO Center= -1.3D-12, -1.0D-13, -5.9D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.216263 1 As dyz 24 0.698506 1 As dxx - 25 0.422245 1 As dxy 27 -0.355102 1 As dyy - 29 -0.343404 1 As dzz 22 -0.302001 1 As dyz - 18 -0.173441 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.186934D+00 - MO Center= -1.3D-12, -1.3D-12, 5.8D-13, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.433292 1 As s 24 -1.819726 1 As dxx - 27 -1.819726 1 As dyy 29 -1.819726 1 As dzz - 4 0.742776 1 As s 3 -0.628192 1 As s - 2 0.174510 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 8 9 7 10 - overlap 1.000 1.000 0.859 0.680 0.727 1.000 0.697 0.691 0.838 0.735 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 13 11 10 14 15 18 16 17 22 19 - overlap 0.795 0.941 0.612 0.764 0.998 0.851 0.843 0.794 0.999 0.840 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 21 25 24 27 26 23 28 29 - overlap 0.691 0.711 0.682 0.707 0.964 0.811 0.886 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7531 (Exact = 3.7500) - - - Task times cpu: 9.2s wall: 9.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 748.3 - Time prior to 1st pass: 748.3 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2236.6560306219 -2.24D+03 2.38D-02 1.32D-01 749.6 - 7.25D-03 1.13D-01 - d= 0,ls=0.0,diis 2 -2236.6783540094 -2.23D-02 8.67D-03 6.93D-03 750.9 - 7.16D-03 5.33D-03 - d= 0,ls=0.0,diis 3 -2236.6820386824 -3.68D-03 2.67D-03 2.03D-03 752.2 - 1.75D-03 1.81D-03 - d= 0,ls=0.0,diis 4 -2236.6831441407 -1.11D-03 1.64D-04 2.45D-06 753.5 - 8.18D-05 2.52D-06 - d= 0,ls=0.0,diis 5 -2236.6831464695 -2.33D-06 7.49D-06 1.17D-08 754.8 - 1.92D-05 1.24D-08 - d= 0,ls=0.0,diis 6 -2236.6831464816 -1.20D-08 2.01D-07 1.21D-11 756.1 - 9.70D-07 2.46D-11 - - - Total DFT energy = -2236.683146481551 - One electron energy = -3112.569550778180 - Coulomb energy = 960.137228429626 - Exchange-Corr. energy = -84.250824132998 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000008355 - - Total iterative time = 7.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.788486D+01 - MO Center= 7.4D-18, -2.7D-17, -6.8D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.693750 1 As px 8 -0.566120 1 As pz - 7 -0.429940 1 As py - - Vector 6 Occ=1.000000D+00 E=-6.867850D+00 - MO Center= -7.6D-17, -2.1D-16, -2.1D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.135935 1 As s 2 -0.488305 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.971903D+00 - MO Center= 2.1D-17, 2.4D-16, -2.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.879702 1 As py 11 0.634097 1 As pz - 7 0.350995 1 As py 8 0.253001 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.971903D+00 - MO Center= -3.9D-17, 3.5D-17, 2.1D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.874608 1 As pz 10 -0.624874 1 As py - 8 0.348962 1 As pz 7 -0.249320 1 As py - - Vector 9 Occ=1.000000D+00 E=-4.971903D+00 - MO Center= 2.1D-16, -4.5D-17, -1.5D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.074386 1 As px 6 0.428673 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.621436D+00 - MO Center= 1.3D-18, 4.9D-17, -2.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.712955 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.621436D+00 - MO Center= 5.9D-17, -1.4D-18, 1.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.704580 1 As dxz 19 -0.209627 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.621436D+00 - MO Center= 1.1D-16, -4.1D-16, -3.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.692191 1 As dxy 20 0.205992 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.621436D+00 - MO Center= 2.4D-16, 3.8D-17, 4.8D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.979451 1 As dxx 21 -0.587310 1 As dyy - 23 -0.392141 1 As dzz 19 -0.171909 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.621436D+00 - MO Center= -1.1D-17, -6.8D-17, -5.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.909454 1 As dzz 21 -0.796856 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-5.479869D-01 - MO Center= -1.8D-16, -3.0D-15, -5.2D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.666535 1 As s 3 -0.411605 1 As s - 5 0.393475 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.185372D-01 - MO Center= 1.0D-15, 2.7D-15, -3.6D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.745473 1 As py 14 0.317060 1 As pz - 10 -0.289369 1 As py 12 0.276936 1 As px - 16 -0.233218 1 As py - - Vector 17 Occ=1.000000D+00 E=-2.185372D-01 - MO Center= -4.8D-17, -1.9D-15, 1.2D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.787840 1 As pz 13 -0.335051 1 As py - 11 -0.305814 1 As pz 17 -0.246472 1 As pz - - Vector 18 Occ=1.000000D+00 E=-2.185372D-01 - MO Center= -1.6D-15, -7.1D-16, -1.8D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.810097 1 As px 9 -0.314454 1 As px - 13 -0.254875 1 As py 15 -0.253435 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.693179D-01 - MO Center= -6.2D-13, -3.3D-12, -4.7D-12, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.034373 1 As s 4 -1.753809 1 As s - 24 -0.542719 1 As dxx 27 -0.542719 1 As dyy - 29 -0.542719 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.696177D-01 - MO Center= -7.8D-13, 1.0D-12, 4.9D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.249361 1 As pz 14 1.068853 1 As pz - 11 -0.290032 1 As pz 16 0.256243 1 As py - 13 0.219221 1 As py 15 -0.200120 1 As px - 12 -0.171206 1 As px - - Vector 21 Occ=0.000000D+00 E= 1.696177D-01 - MO Center= -2.0D-13, 1.4D-13, -6.0D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.017364 1 As px 12 0.870375 1 As px - 16 -0.730574 1 As py 13 -0.625020 1 As py - 17 0.312799 1 As pz 14 0.267606 1 As pz - 9 -0.236175 1 As px 10 0.169598 1 As py - - Vector 22 Occ=0.000000D+00 E= 1.696177D-01 - MO Center= 1.6D-12, 2.2D-12, -1.8D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.033060 1 As py 13 0.883803 1 As py - 15 0.769112 1 As px 12 0.657991 1 As px - 10 -0.239819 1 As py 9 -0.178545 1 As px - - Vector 23 Occ=0.000000D+00 E= 3.254226D-01 - MO Center= 1.1D-16, 9.0D-16, -2.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.764148 1 As dxy 19 -0.426453 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 3.254226D-01 - MO Center= -1.6D-16, 8.6D-17, 9.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.630984 1 As dxz 28 -0.677510 1 As dyz - 20 -0.394263 1 As dxz 22 0.163777 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 3.254226D-01 - MO Center= 6.0D-16, 9.2D-16, 1.7D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.553954 1 As dyz 26 0.631335 1 As dxz - 22 -0.375643 1 As dyz 29 0.301445 1 As dzz - 27 -0.233706 1 As dyy 20 -0.152615 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 3.254226D-01 - MO Center= 6.3D-16, 1.4D-16, 8.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.010465 1 As dxx 29 -0.591687 1 As dzz - 27 -0.418778 1 As dyy 18 -0.244263 1 As dxx - 28 0.188488 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 3.254226D-01 - MO Center= -1.6D-16, 1.5D-15, 1.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.900078 1 As dyy 29 -0.775713 1 As dzz - 28 0.451795 1 As dyz 26 0.262437 1 As dxz - 21 -0.217579 1 As dyy 23 0.187516 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.116508D+00 - MO Center= -3.7D-16, 3.2D-17, -7.4D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.504041 1 As s 24 -1.831452 1 As dxx - 27 -1.831452 1 As dyy 29 -1.831452 1 As dzz - 4 0.730634 1 As s 3 -0.633850 1 As s - 2 0.176091 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.787982D+01 - MO Center= -6.9D-17, 1.7D-17, -9.2D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.766880 1 As pz 6 0.591526 1 As px - 7 -0.220513 1 As py - - Vector 6 Occ=1.000000D+00 E=-6.864329D+00 - MO Center= -1.0D-16, -4.9D-17, -2.6D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.134795 1 As s 2 -0.488586 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.967460D+00 - MO Center= -1.4D-16, -2.7D-16, -7.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.846744 1 As px 10 -0.679380 1 As py - 6 0.337798 1 As px 7 -0.271031 1 As py - - Vector 8 Occ=1.000000D+00 E=-4.967460D+00 - MO Center= -4.5D-17, 8.5D-17, -1.0D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.816644 1 As py 9 0.653241 1 As px - 7 0.325790 1 As py 11 0.291434 1 As pz - 6 0.260603 1 As px - - Vector 9 Occ=1.000000D+00 E=-4.967460D+00 - MO Center= 4.3D-18, -5.1D-17, 1.1D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.045752 1 As pz 8 0.417190 1 As pz - 10 -0.223832 1 As py 9 -0.186726 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.611755D+00 - MO Center= 7.4D-19, -1.6D-17, -2.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.691305 1 As dyz 20 0.260770 1 As dxz - 19 -0.178279 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.611755D+00 - MO Center= -1.1D-16, 2.8D-17, 8.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.686561 1 As dxz 19 0.244160 1 As dxy - 22 -0.235334 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.611755D+00 - MO Center= -2.5D-17, 5.8D-17, -9.3D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.693611 1 As dxy 20 -0.214514 1 As dxz - 22 0.212509 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.611755D+00 - MO Center= 1.3D-16, 5.5D-17, 5.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.991939 1 As dxx 21 -0.531452 1 As dyy - 23 -0.460487 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.611755D+00 - MO Center= -4.1D-18, -1.2D-18, 2.0D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.879876 1 As dzz 21 0.839359 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-4.457838D-01 - MO Center= -3.9D-16, -3.2D-15, -5.2D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.615567 1 As s 4 0.581477 1 As s - 3 -0.450598 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.368599D-01 - MO Center= -1.2D-15, -2.1D-15, 7.5D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.688117 1 As pz 17 -0.438741 1 As pz - 11 -0.283420 1 As pz - - Vector 17 Occ=0.000000D+00 E=-1.368599D-01 - MO Center= 1.3D-15, 1.2D-15, -2.1D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.572938 1 As py 12 0.394242 1 As px - 16 -0.365303 1 As py 15 -0.251367 1 As px - 10 -0.235980 1 As py 9 -0.162379 1 As px - - Vector 18 Occ=0.000000D+00 E=-1.368599D-01 - MO Center= -1.1D-15, -1.6D-15, -2.3D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.567366 1 As px 13 -0.389402 1 As py - 15 -0.361751 1 As px 16 0.248281 1 As py - 9 -0.233686 1 As px 10 0.160386 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.635429D-01 - MO Center= -1.1D-14, -4.0D-14, -8.3D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.093402 1 As s 4 -1.765028 1 As s - 24 -0.587538 1 As dxx 27 -0.587538 1 As dyy - 29 -0.587538 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.065428D-01 - MO Center= 1.3D-14, 3.9D-14, 1.2D-14, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.126287 1 As py 13 1.099423 1 As py - 15 0.386018 1 As px 12 0.376811 1 As px - 17 0.352367 1 As pz 14 0.343962 1 As pz - 10 -0.309853 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.065428D-01 - MO Center= -1.0D-15, 1.4D-16, 6.2D-16, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.040776 1 As px 12 1.015952 1 As px - 17 -0.660255 1 As pz 14 -0.644506 1 As pz - 9 -0.286328 1 As px 11 0.181643 1 As pz - 16 -0.150145 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.065428D-01 - MO Center= -1.3D-15, 1.3D-15, -2.4D-15, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.990755 1 As pz 14 0.967124 1 As pz - 15 0.556300 1 As px 12 0.543031 1 As px - 16 -0.500628 1 As py 13 -0.488687 1 As py - 11 -0.272567 1 As pz 9 -0.153044 1 As px - - Vector 23 Occ=0.000000D+00 E= 4.246297D-01 - MO Center= -2.8D-16, 2.2D-15, 9.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.627344 1 As dxy 26 0.684188 1 As dxz - 19 -0.380460 1 As dxy 20 -0.159958 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 4.246297D-01 - MO Center= 3.7D-16, -3.3D-16, 8.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.630768 1 As dxz 25 -0.681541 1 As dxy - 20 -0.381261 1 As dxz 19 0.159339 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 4.246297D-01 - MO Center= 7.5D-16, 3.0D-15, 3.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.654907 1 As dyz 22 -0.386904 1 As dyz - 24 -0.319934 1 As dxx 27 0.303887 1 As dyy - - Vector 26 Occ=0.000000D+00 E= 4.246297D-01 - MO Center= 2.6D-16, 1.6D-15, -4.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.929440 1 As dyy 24 -0.676278 1 As dxx - 28 -0.597519 1 As dyz 29 -0.253161 1 As dzz - 21 -0.217296 1 As dyy 18 0.158109 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 4.246297D-01 - MO Center= 7.5D-16, -1.6D-16, 2.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.987060 1 As dzz 24 -0.693671 1 As dxx - 27 -0.293389 1 As dyy 23 -0.230767 1 As dzz - 28 -0.176539 1 As dyz 18 0.162175 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.171573D+00 - MO Center= 9.2D-17, 1.7D-16, -5.6D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.422378 1 As s 24 -1.819283 1 As dxx - 27 -1.819283 1 As dyy 29 -1.819283 1 As dzz - 4 0.764583 1 As s 3 -0.613056 1 As s - 2 0.177791 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 8 9 7 10 - overlap 1.000 1.000 0.766 0.836 0.928 1.000 0.785 0.919 0.838 0.984 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 17 16 18 19 21 - overlap 0.954 0.965 0.992 0.997 0.998 0.889 0.867 0.911 0.998 0.662 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 20 23 24 25 27 27 28 29 - overlap 0.767 0.883 0.912 0.850 0.794 0.753 0.628 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7534 (Exact = 3.7500) - - - Task times cpu: 8.4s wall: 8.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH120 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 756.7 - Time prior to 1st pass: 756.7 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2236.5962316618 -2.24D+03 2.45D-02 1.41D-01 758.0 - 7.82D-03 1.21D-01 - d= 0,ls=0.0,diis 2 -2236.6197174959 -2.35D-02 9.07D-03 7.02D-03 759.3 - 8.01D-03 5.75D-03 - d= 0,ls=0.0,diis 3 -2236.6234232138 -3.71D-03 2.91D-03 2.33D-03 760.6 - 2.15D-03 2.37D-03 - d= 0,ls=0.0,diis 4 -2236.6248136319 -1.39D-03 1.77D-04 2.72D-06 761.9 - 1.33D-04 5.87D-06 - d= 0,ls=0.0,diis 5 -2236.6248166231 -2.99D-06 1.48D-05 2.84D-08 763.1 - 2.34D-05 3.20D-08 - d= 0,ls=0.0,diis 6 -2236.6248166541 -3.11D-08 3.52D-07 3.26D-11 764.4 - 1.97D-06 1.16D-10 - - - Total DFT energy = -2236.624816654125 - One electron energy = -3112.492136033766 - Coulomb energy = 960.056779668874 - Exchange-Corr. energy = -84.189460289233 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000008146 - - Total iterative time = 7.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.788510D+01 - MO Center= 2.9D-17, 3.1D-17, 4.9D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.920986 1 As py 6 0.361068 1 As px - - Vector 6 Occ=1.000000D+00 E=-6.868450D+00 - MO Center= 7.7D-17, -1.5D-16, 5.3D-18, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.136541 1 As s 2 -0.488227 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.973413D+00 - MO Center= -5.1D-18, -3.4D-17, -3.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.923834 1 As pz 10 0.554303 1 As py - 8 0.368625 1 As pz 7 0.221176 1 As py - - Vector 8 Occ=1.000000D+00 E=-4.973413D+00 - MO Center= -1.6D-16, 1.1D-16, -9.0D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.875225 1 As py 11 -0.566436 1 As pz - 7 0.349229 1 As py 9 -0.300037 1 As px - 8 -0.226017 1 As pz - - Vector 9 Occ=1.000000D+00 E=-4.973413D+00 - MO Center= -2.1D-16, 5.8D-17, -6.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.034746 1 As px 6 0.412880 1 As px - 10 0.321900 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.623777D+00 - MO Center= 1.0D-18, 2.3D-17, -5.8D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.704193 1 As dyz 20 0.197171 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.623777D+00 - MO Center= 2.4D-17, 2.1D-17, 1.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.989637 1 As dxx 21 -0.525508 1 As dyy - 23 -0.464129 1 As dzz - - Vector 12 Occ=1.000000D+00 E=-1.623777D+00 - MO Center= 3.8D-17, -3.2D-16, -5.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.591860 1 As dxy 23 -0.326481 1 As dzz - 21 0.313372 1 As dyy - - Vector 13 Occ=1.000000D+00 E=-1.623777D+00 - MO Center= -8.4D-18, -7.9D-17, 1.4D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.786634 1 As dzz 21 0.743441 1 As dyy - 19 -0.632285 1 As dxy 20 0.450338 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-1.623777D+00 - MO Center= 6.8D-17, 2.7D-17, 1.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.642850 1 As dxz 21 -0.235138 1 As dyy - 23 0.205764 1 As dzz 22 -0.202100 1 As dyz - - Vector 15 Occ=1.000000D+00 E=-5.533857D-01 - MO Center= 2.0D-15, -1.6D-15, -2.2D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.671449 1 As s 3 -0.411640 1 As s - 5 0.386994 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.228495D-01 - MO Center= -1.4D-15, 8.6D-17, 7.8D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.774569 1 As px 14 -0.349925 1 As pz - 9 -0.300496 1 As px 15 -0.238473 1 As px - - Vector 17 Occ=1.000000D+00 E=-2.228495D-01 - MO Center= 6.9D-16, 9.8D-16, -1.3D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.824799 1 As py 10 -0.319983 1 As py - 16 -0.253937 1 As py 14 -0.238713 1 As pz - - Vector 18 Occ=1.000000D+00 E=-2.228495D-01 - MO Center= 9.5D-16, 6.8D-16, 6.3D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.747297 1 As pz 12 0.370567 1 As px - 11 -0.289916 1 As pz 17 -0.230076 1 As pz - 13 0.205211 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.620055D-01 - MO Center= -4.3D-15, -1.4D-15, -5.2D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.285730 1 As pz 14 1.097152 1 As pz - 11 -0.297558 1 As pz - - Vector 20 Occ=0.000000D+00 E= 1.620055D-01 - MO Center= 7.4D-14, -1.9D-15, -6.1D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.286717 1 As px 12 1.097994 1 As px - 9 -0.297787 1 As px - - Vector 21 Occ=0.000000D+00 E= 1.620055D-01 - MO Center= -2.2D-15, -1.0D-13, 4.7D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.289863 1 As py 13 1.100679 1 As py - 10 -0.298515 1 As py - - Vector 22 Occ=0.000000D+00 E= 1.675976D-01 - MO Center= -6.8D-14, 1.1D-13, 5.3D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.036868 1 As s 4 -1.751119 1 As s - 24 -0.543538 1 As dxx 27 -0.543538 1 As dyy - 29 -0.543538 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 3.215365D-01 - MO Center= -2.1D-17, -5.9D-16, 8.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.526693 1 As dyz 27 0.463398 1 As dyy - 24 -0.373561 1 As dxx 22 -0.369630 1 As dyz - 25 0.270211 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 3.215365D-01 - MO Center= -3.9D-16, 4.0D-17, 3.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.218474 1 As dxy 26 0.793344 1 As dxz - 29 -0.519909 1 As dzz 28 -0.410546 1 As dyz - 27 0.353474 1 As dyy 19 -0.295007 1 As dxy - 20 -0.192078 1 As dxz 24 0.166435 1 As dxx - - Vector 25 Occ=0.000000D+00 E= 3.215365D-01 - MO Center= -7.0D-16, 6.0D-16, -1.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.130964 1 As dxy 26 -0.935835 1 As dxz - 27 -0.538731 1 As dyy 24 0.314579 1 As dxx - 28 0.307870 1 As dyz 19 -0.273819 1 As dxy - 20 0.226576 1 As dxz 29 0.224152 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 3.215365D-01 - MO Center= -7.4D-16, 7.8D-17, 1.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -0.811982 1 As dzz 24 0.781371 1 As dxx - 25 -0.529150 1 As dxy 26 -0.419231 1 As dxz - 28 0.362192 1 As dyz 23 0.196590 1 As dzz - 18 -0.189179 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 3.215365D-01 - MO Center= -2.9D-16, -5.2D-16, 1.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.203156 1 As dxz 27 -0.641865 1 As dyy - 28 0.634990 1 As dyz 24 0.407543 1 As dxx - 20 -0.291298 1 As dxz 29 0.234322 1 As dzz - 21 0.155403 1 As dyy 22 -0.153738 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.109577D+00 - MO Center= 7.1D-17, -3.7D-16, -4.2D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.503078 1 As s 24 -1.831400 1 As dxx - 27 -1.831400 1 As dyy 29 -1.831400 1 As dzz - 4 0.731146 1 As s 3 -0.633127 1 As s - 2 0.176211 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.788002D+01 - MO Center= -1.5D-17, -6.0D-17, 4.8D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.870746 1 As py 8 -0.475853 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.865006D+00 - MO Center= -5.3D-17, -1.8D-17, -1.6D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.135261 1 As s 2 -0.488517 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.969057D+00 - MO Center= 1.0D-16, -9.5D-17, -5.5D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.074009 1 As py 7 0.428487 1 As py - - Vector 8 Occ=1.000000D+00 E=-4.969057D+00 - MO Center= 3.0D-17, -2.4D-17, 2.5D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.050009 1 As pz 8 0.418911 1 As pz - 9 0.230483 1 As px 10 0.150915 1 As py - - Vector 9 Occ=1.000000D+00 E=-4.969057D+00 - MO Center= 1.7D-16, -2.2D-17, -4.4D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.057926 1 As px 6 0.422070 1 As px - 11 -0.238877 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.614077D+00 - MO Center= -3.2D-17, -5.7D-17, 5.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.658206 1 As dyz 18 -0.242080 1 As dxx - - Vector 11 Occ=1.000000D+00 E=-1.614077D+00 - MO Center= -2.5D-17, 1.6D-17, -7.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.959604 1 As dxx 23 -0.545299 1 As dzz - 22 0.423126 1 As dyz 21 -0.414306 1 As dyy - - Vector 12 Occ=1.000000D+00 E=-1.614077D+00 - MO Center= 1.7D-17, -2.7D-17, 3.1D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.816397 1 As dyy 23 -0.730935 1 As dzz - 19 0.671920 1 As dxy 20 -0.305332 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.614077D+00 - MO Center= -1.7D-16, -1.8D-17, 1.4D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.658015 1 As dxz 21 0.208789 1 As dyy - 23 -0.191691 1 As dzz 19 -0.179212 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.614077D+00 - MO Center= -9.6D-19, -3.5D-17, 4.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.569619 1 As dxy 23 0.314155 1 As dzz - 20 0.310334 1 As dxz 21 -0.308550 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-4.542038D-01 - MO Center= 2.1D-15, -1.6D-15, -2.3D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.654573 1 As s 4 0.556221 1 As s - 3 -0.454441 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.494748D-01 - MO Center= 1.1D-15, 1.4D-15, 1.2D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.674788 1 As py 16 -0.448551 1 As py - 10 -0.279474 1 As py - - Vector 17 Occ=0.000000D+00 E=-1.494748D-01 - MO Center= 3.4D-16, -5.9D-16, -1.4D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.482600 1 As px 14 0.481363 1 As pz - 15 -0.320798 1 As px 17 -0.319976 1 As pz - 9 -0.199876 1 As px 11 -0.199364 1 As pz - - Vector 18 Occ=0.000000D+00 E=-1.494748D-01 - MO Center= -9.8D-16, -1.0D-15, 3.9D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.484446 1 As px 14 -0.473604 1 As pz - 15 -0.322025 1 As px 17 0.314818 1 As pz - 9 -0.200641 1 As px 11 0.196151 1 As pz - - Vector 19 Occ=0.000000D+00 E= 1.406206D-01 - MO Center= 1.4D-14, -7.7D-15, -5.1D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.082376 1 As s 4 -1.774661 1 As s - 24 -0.585395 1 As dxx 27 -0.585395 1 As dyy - 29 -0.585395 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.060010D-01 - MO Center= -1.4D-14, 4.7D-16, 5.8D-15, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.135577 1 As px 12 1.118035 1 As px - 17 -0.490461 1 As pz 14 -0.482884 1 As pz - 9 -0.315977 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.060010D-01 - MO Center= -2.0D-16, 2.9D-17, -5.5D-16, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.136118 1 As pz 14 1.118567 1 As pz - 15 0.489803 1 As px 12 0.482236 1 As px - 11 -0.316127 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.060010D-01 - MO Center= 1.9D-16, 6.9D-15, 2.1D-17, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.236659 1 As py 13 1.217556 1 As py - 10 -0.344103 1 As py - - Vector 23 Occ=0.000000D+00 E= 4.125766D-01 - MO Center= -1.0D-15, 1.1D-16, 7.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.642398 1 As dxy 26 -0.618283 1 As dxz - 19 -0.384541 1 As dxy 28 -0.213787 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 4.125766D-01 - MO Center= -1.2D-15, 5.6D-16, 1.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.653852 1 As dxz 25 0.618476 1 As dxy - 20 -0.387223 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 4.125766D-01 - MO Center= -8.1D-17, 5.2D-16, -1.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.750521 1 As dyz 22 -0.409857 1 As dyz - 25 0.204583 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 4.125766D-01 - MO Center= 6.5D-18, 8.9D-16, 1.7D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -0.915557 1 As dzz 27 0.848063 1 As dyy - 23 0.214363 1 As dzz 21 -0.198561 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 4.125766D-01 - MO Center= -5.9D-16, 4.0D-16, 2.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.014396 1 As dxx 27 -0.565588 1 As dyy - 29 -0.448808 1 As dzz 18 -0.237505 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.164328D+00 - MO Center= -2.7D-16, -9.1D-17, 3.5D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.424199 1 As s 24 -1.819600 1 As dxx - 27 -1.819600 1 As dyy 29 -1.819600 1 As dzz - 4 0.764125 1 As s 3 -0.613391 1 As s - 2 0.177893 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 8 7 9 10 - overlap 1.000 1.000 0.788 0.914 0.872 1.000 0.870 0.884 0.952 0.937 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 14 14 13 15 18 16 17 21 20 - overlap 0.956 0.715 0.612 0.845 0.998 0.890 0.891 0.885 0.936 0.937 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 25 24 23 27 24 28 29 - overlap 0.987 0.997 0.836 0.636 0.749 0.690 0.607 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7553 (Exact = 3.7500) - - - Task times cpu: 8.4s wall: 8.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH147 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 765.1 - Time prior to 1st pass: 765.1 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2236.4712158399 -2.24D+03 2.44D-02 1.43D-01 766.4 - 7.61D-03 1.23D-01 - d= 0,ls=0.0,diis 2 -2236.4947578733 -2.35D-02 8.90D-03 6.89D-03 767.7 - 7.63D-03 5.48D-03 - d= 0,ls=0.0,diis 3 -2236.4983660054 -3.61D-03 2.82D-03 2.22D-03 769.0 - 2.12D-03 2.08D-03 - d= 0,ls=0.0,diis 4 -2236.4996462333 -1.28D-03 1.56D-04 2.25D-06 770.3 - 1.09D-04 3.36D-06 - d= 0,ls=0.0,diis 5 -2236.4996486124 -2.38D-06 1.11D-05 1.68D-08 771.6 - 1.68D-05 1.43D-08 - d= 0,ls=0.0,diis 6 -2236.4996486293 -1.69D-08 2.75D-07 1.59D-11 772.9 - 9.96D-07 2.72D-11 - - - Total DFT energy = -2236.499648629300 - One electron energy = -3112.513292812147 - Coulomb energy = 960.077601938690 - Exchange-Corr. energy = -84.063957755842 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000008150 - - Total iterative time = 7.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.787521D+01 - MO Center= 2.6D-17, 9.1D-18, -3.7D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.947083 1 As px 7 -0.254877 1 As py - 8 -0.156990 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.867597D+00 - MO Center= -1.4D-16, -1.1D-16, 2.0D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.137256 1 As s 2 -0.488162 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.972157D+00 - MO Center= -5.5D-17, -1.2D-17, -3.7D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.859714 1 As pz 10 -0.621175 1 As py - 8 0.343075 1 As pz 7 -0.247884 1 As py - 9 0.227744 1 As px - - Vector 8 Occ=1.000000D+00 E=-4.972157D+00 - MO Center= -2.7D-17, -5.8D-17, 7.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.886875 1 As py 11 0.577994 1 As pz - 7 0.353913 1 As py 9 0.237087 1 As px - 8 0.230652 1 As pz - - Vector 9 Occ=1.000000D+00 E=-4.972157D+00 - MO Center= 1.6D-16, 3.5D-17, 4.7D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.033807 1 As px 6 0.412547 1 As px - 11 -0.321946 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.622427D+00 - MO Center= 1.8D-17, 4.8D-17, -2.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.927190 1 As dyy 18 -0.704196 1 As dxx - 20 0.268950 1 As dxz 22 -0.253369 1 As dyz - 23 -0.222994 1 As dzz - - Vector 11 Occ=1.000000D+00 E=-1.622427D+00 - MO Center= 1.3D-17, 4.7D-18, 1.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.557977 1 As dxz 22 0.707433 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.622427D+00 - MO Center= 4.2D-17, -1.0D-16, 7.8D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.536422 1 As dyz 20 -0.669701 1 As dxz - 21 0.193212 1 As dyy 19 0.159901 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.622427D+00 - MO Center= 3.1D-17, 3.3D-17, 2.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.704425 1 As dxy 22 -0.151555 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-1.622427D+00 - MO Center= -1.7D-16, 6.4D-17, 1.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.961557 1 As dzz 18 -0.679873 1 As dxx - 21 -0.281684 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-5.528628D-01 - MO Center= 1.8D-15, -2.3D-15, -1.2D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.670162 1 As s 3 -0.412190 1 As s - 5 0.388651 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.224880D-01 - MO Center= -1.6D-16, 1.1D-15, -2.0D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.810924 1 As py 10 -0.314650 1 As py - 16 -0.249751 1 As py 14 -0.243862 1 As pz - - Vector 17 Occ=1.000000D+00 E=-2.224880D-01 - MO Center= -3.6D-16, -5.9D-17, 1.4D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.793325 1 As pz 11 -0.307822 1 As pz - 13 0.271605 1 As py 17 -0.244331 1 As pz - 12 -0.186135 1 As px - - Vector 18 Occ=1.000000D+00 E=-2.224880D-01 - MO Center= 3.1D-16, -8.0D-16, -3.5D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.826087 1 As px 9 -0.320534 1 As px - 15 -0.254421 1 As px 14 0.221239 1 As pz - - Vector 19 Occ=0.000000D+00 E= 1.644964D-01 - MO Center= -1.1D-14, -8.7D-14, 5.1D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.107609 1 As py 13 0.945208 1 As py - 17 -0.650311 1 As pz 14 -0.554960 1 As pz - 10 -0.256388 1 As py 11 0.150533 1 As pz - - Vector 20 Occ=0.000000D+00 E= 1.644964D-01 - MO Center= 7.1D-14, -2.0D-13, -3.3D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.083671 1 As pz 14 0.924780 1 As pz - 16 0.664505 1 As py 13 0.567073 1 As py - 11 -0.250847 1 As pz 15 -0.229030 1 As px - 12 -0.195449 1 As px 10 -0.153819 1 As py - - Vector 21 Occ=0.000000D+00 E= 1.644964D-01 - MO Center= 2.2D-13, 5.1D-16, 4.7D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.263822 1 As px 12 1.078516 1 As px - 9 -0.292548 1 As px 17 0.266680 1 As pz - 14 0.227578 1 As pz - - Vector 22 Occ=0.000000D+00 E= 1.671539D-01 - MO Center= -2.8D-13, 2.9D-13, 2.4D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.035195 1 As s 4 -1.752002 1 As s - 24 -0.542773 1 As dxx 27 -0.542773 1 As dyy - 29 -0.542773 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 3.218587D-01 - MO Center= 4.9D-17, 3.7D-16, -2.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.901906 1 As dyy 29 -0.777078 1 As dzz - 26 -0.378594 1 As dxz 28 -0.308748 1 As dyz - 21 -0.218456 1 As dyy 23 0.188221 1 As dzz - 25 0.155257 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 3.218587D-01 - MO Center= 1.1D-16, 2.5D-16, -1.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.516376 1 As dxy 26 -0.584246 1 As dxz - 28 -0.585283 1 As dyz 19 -0.367291 1 As dxy - 27 -0.213669 1 As dyy 29 0.152213 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 3.218587D-01 - MO Center= 7.3D-16, 9.3D-16, 1.8D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.028821 1 As dxz 28 0.987879 1 As dyz - 25 0.877571 1 As dxy 24 -0.289976 1 As dxx - 27 0.278900 1 As dyy 20 -0.249197 1 As dxz - 22 -0.239280 1 As dyz 19 -0.212562 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 3.218587D-01 - MO Center= 2.1D-16, -2.5D-16, 1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.969218 1 As dxx 29 -0.644436 1 As dzz - 27 -0.324782 1 As dyy 26 0.298650 1 As dxz - 28 0.290237 1 As dyz 18 -0.234760 1 As dxx - 25 0.186379 1 As dxy 23 0.156093 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 3.218587D-01 - MO Center= -6.8D-16, 7.1D-16, 3.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 -1.276899 1 As dyz 26 1.223174 1 As dxz - 22 0.309286 1 As dyz 20 -0.296273 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.111054D+00 - MO Center= 9.1D-17, -2.9D-16, 1.2D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.503981 1 As s 24 -1.831400 1 As dxx - 27 -1.831400 1 As dyy 29 -1.831400 1 As dzz - 4 0.730029 1 As s 3 -0.634417 1 As s - 2 0.176050 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.787018D+01 - MO Center= 2.8D-17, 6.4D-17, -4.9D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.618662 1 As pz 7 0.591154 1 As py - 6 0.504353 1 As px - - Vector 6 Occ=1.000000D+00 E=-6.863999D+00 - MO Center= 1.9D-18, -1.7D-16, -1.2D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.136022 1 As s 2 -0.488443 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.967658D+00 - MO Center= -9.9D-17, 9.6D-18, -5.7D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.970204 1 As px 11 -0.421879 1 As pz - 6 0.387113 1 As px 10 0.242991 1 As py - 8 -0.168331 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.967658D+00 - MO Center= -1.3D-16, 3.9D-17, 2.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.972494 1 As py 7 0.388027 1 As py - 9 -0.375275 1 As px 11 -0.302899 1 As pz - - Vector 9 Occ=1.000000D+00 E=-4.967658D+00 - MO Center= 1.3D-16, 1.1D-16, -8.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.953202 1 As pz 10 0.416575 1 As py - 8 0.380329 1 As pz 9 0.310154 1 As px - 7 0.166214 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.612743D+00 - MO Center= 9.0D-18, -5.5D-17, 6.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.990695 1 As dyy 18 -0.553391 1 As dxx - 23 -0.437304 1 As dzz - - Vector 11 Occ=1.000000D+00 E=-1.612743D+00 - MO Center= 3.6D-18, 4.2D-17, -9.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.706417 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.612743D+00 - MO Center= -1.4D-16, -1.1D-17, 1.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.703441 1 As dxz 19 0.178601 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.612743D+00 - MO Center= -9.5D-17, 2.3D-18, 6.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.889350 1 As dzz 18 0.822686 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.612743D+00 - MO Center= 7.4D-19, -4.1D-17, 3.6D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.704747 1 As dxy 20 -0.187869 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-4.556981D-01 - MO Center= 1.3D-15, -3.4D-15, -9.0D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.636036 1 As s 4 0.567767 1 As s - 3 -0.451061 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.490212D-01 - MO Center= -2.7D-16, -7.2D-16, -8.2D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.659014 1 As px 15 -0.427281 1 As px - 9 -0.272170 1 As px 14 0.186806 1 As pz - - Vector 17 Occ=0.000000D+00 E=-1.490212D-01 - MO Center= -5.2D-15, -2.8D-15, -2.7D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.651907 1 As py 16 -0.422673 1 As py - 10 -0.269234 1 As py 14 -0.180426 1 As pz - - Vector 18 Occ=0.000000D+00 E=-1.490212D-01 - MO Center= 2.5D-16, -1.8D-15, 2.9D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.640354 1 As pz 17 -0.415183 1 As pz - 11 -0.264463 1 As pz 13 0.210270 1 As py - 12 -0.152436 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.436036D-01 - MO Center= -2.6D-15, -2.1D-14, 3.1D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.105620 1 As s 4 -1.765325 1 As s - 24 -0.596237 1 As dxx 27 -0.596237 1 As dyy - 29 -0.596237 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.022948D-01 - MO Center= 8.7D-15, 1.7D-14, -2.0D-16, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.105117 1 As py 13 1.082473 1 As py - 15 0.562342 1 As px 12 0.550820 1 As px - 10 -0.305544 1 As py 9 -0.155477 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.022948D-01 - MO Center= -4.9D-15, 2.5D-15, -3.1D-15, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.967129 1 As px 12 0.947313 1 As px - 17 0.604482 1 As pz 14 0.592096 1 As pz - 16 -0.486696 1 As py 13 -0.476724 1 As py - 9 -0.267393 1 As px 11 -0.167128 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.022948D-01 - MO Center= -1.4D-15, 8.3D-16, 3.1D-15, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.082642 1 As pz 14 1.060459 1 As pz - 15 -0.534829 1 As px 12 -0.523870 1 As px - 11 -0.299331 1 As pz 16 0.281876 1 As py - 13 0.276101 1 As py - - Vector 23 Occ=0.000000D+00 E= 4.126137D-01 - MO Center= 5.0D-15, 1.3D-15, -1.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.659336 1 As dxy 28 -0.438011 1 As dyz - 26 -0.429974 1 As dxz 19 -0.389010 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 4.126137D-01 - MO Center= -1.8D-15, 1.1D-15, 1.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.494485 1 As dxz 28 -0.918804 1 As dyz - 20 -0.350363 1 As dxz 22 0.215402 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 4.126137D-01 - MO Center= -5.6D-17, 6.3D-15, 9.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 1.008180 1 As dyy 29 -0.615879 1 As dzz - 24 -0.392301 1 As dxx 21 -0.236355 1 As dyy - - Vector 26 Occ=0.000000D+00 E= 4.126137D-01 - MO Center= 4.9D-18, -3.8D-16, 1.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.917989 1 As dxx 29 -0.782544 1 As dzz - 28 0.374875 1 As dyz 18 -0.215211 1 As dxx - 23 0.183458 1 As dzz 26 0.154997 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 4.126137D-01 - MO Center= 1.1D-15, 1.1D-15, 1.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.391780 1 As dyz 26 0.820603 1 As dxz - 25 0.580681 1 As dxy 22 -0.326285 1 As dyz - 24 -0.216137 1 As dxx 29 0.210982 1 As dzz - 20 -0.192380 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.160063D+00 - MO Center= 1.1D-16, 1.1D-18, -5.1D-18, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.407529 1 As s 24 -1.816321 1 As dxx - 27 -1.816321 1 As dyy 29 -1.816321 1 As dzz - 4 0.773484 1 As s 3 -0.613561 1 As s - 2 0.178629 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 8 9 7 10 - overlap 1.000 1.000 0.903 0.971 0.878 1.000 0.807 0.844 0.953 0.951 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 14 13 15 17 18 16 20 22 - overlap 0.933 0.912 0.978 0.973 0.998 0.989 0.989 0.989 0.808 0.916 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 19 25 23 27 26 24 28 29 - overlap 0.855 0.998 0.920 0.966 0.914 0.977 0.961 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7544 (Exact = 3.7500) - - - Task times cpu: 8.4s wall: 8.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH407 (AD Boese, NC Handy, J.Chem.Phys. 114, 5497 (2001) doi:10.1063/1.1347371) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 773.5 - Time prior to 1st pass: 773.5 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2236.5386383988 -2.24D+03 2.42D-02 1.53D-01 774.8 - 1.70D-02 1.40D-01 - d= 0,ls=0.0,diis 2 -2236.5662093168 -2.76D-02 8.70D-03 6.93D-03 776.1 - 6.56D-03 3.91D-03 - d= 0,ls=0.0,diis 3 -2236.5687725764 -2.56D-03 2.56D-03 2.04D-03 777.4 - 5.18D-03 2.41D-03 - d= 0,ls=0.0,diis 4 -2236.5701800674 -1.41D-03 6.23D-05 5.94D-07 778.7 - 1.21D-03 3.20D-05 - d= 0,ls=0.0,diis 5 -2236.5701924838 -1.24D-05 3.18D-05 1.71D-07 780.0 - 2.35D-04 2.04D-06 - Resetting Diis - d= 0,ls=0.0,diis 6 -2236.5701935361 -1.05D-06 5.27D-06 3.98D-09 781.3 - 2.35D-05 2.28D-08 - d= 0,ls=0.0,diis 7 -2236.5701935482 -1.21D-08 4.21D-07 1.86D-11 782.6 - 1.91D-06 7.05D-11 - - - Total DFT energy = -2236.570193548193 - One electron energy = -3112.603623394117 - Coulomb energy = 960.174053375929 - Exchange-Corr. energy = -84.140623530006 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000008244 - - Total iterative time = 9.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.787359D+01 - MO Center= 5.0D-18, -4.3D-18, -8.8D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.846947 1 As pz 7 0.515409 1 As py - - Vector 6 Occ=1.000000D+00 E=-6.866305D+00 - MO Center= 2.5D-16, -2.8D-17, 2.0D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.137357 1 As s 2 -0.488119 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.973148D+00 - MO Center= -5.2D-18, -1.0D-16, -1.6D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.075695 1 As pz 8 0.429235 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.973148D+00 - MO Center= -2.2D-16, 4.5D-17, -3.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.834199 1 As py 9 -0.688971 1 As px - 7 0.332871 1 As py 6 -0.274921 1 As px - - Vector 9 Occ=1.000000D+00 E=-4.973148D+00 - MO Center= -9.2D-17, 6.0D-17, 1.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.826218 1 As px 10 0.693259 1 As py - 6 0.329686 1 As px 7 0.276631 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.622423D+00 - MO Center= -9.7D-18, 4.7D-17, 2.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.686603 1 As dyz 20 -0.286594 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.622423D+00 - MO Center= 2.7D-18, 4.8D-18, -1.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.326508 1 As dxz 19 1.037733 1 As dxy - 22 0.311902 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.622423D+00 - MO Center= -1.6D-16, -1.0D-17, 2.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.357421 1 As dxy 20 -1.046061 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.622423D+00 - MO Center= 6.1D-17, 7.3D-17, -2.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.928583 1 As dyy 18 -0.760568 1 As dxx - 23 -0.168015 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.622423D+00 - MO Center= -7.2D-17, 5.0D-19, -1.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.974624 1 As dzz 18 -0.633526 1 As dxx - 21 -0.341097 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-5.544601D-01 - MO Center= 1.3D-15, -8.0D-16, 1.1D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.666638 1 As s 3 -0.413784 1 As s - 5 0.396765 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.247429D-01 - MO Center= 1.6D-15, 1.1D-15, 5.4D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.530340 1 As px 13 -0.527923 1 As py - 14 -0.419014 1 As pz 9 -0.205949 1 As px - 10 0.205010 1 As py 15 -0.164532 1 As px - 16 0.163782 1 As py 11 0.162717 1 As pz - - Vector 17 Occ=1.000000D+00 E=-2.247429D-01 - MO Center= -1.8D-15, -2.2D-15, -2.4D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.645787 1 As px 13 0.550656 1 As py - 9 -0.250781 1 As px 10 -0.213838 1 As py - 15 -0.200348 1 As px 16 -0.170835 1 As py - - Vector 18 Occ=1.000000D+00 E=-2.247429D-01 - MO Center= 6.2D-16, 7.2D-16, -8.1D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.738031 1 As pz 13 -0.391933 1 As py - 11 -0.286603 1 As pz 17 -0.228966 1 As pz - 12 0.192961 1 As px 10 0.152201 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.616436D-01 - MO Center= 2.2D-14, -1.0D-15, 1.1D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.026860 1 As s 4 -1.755927 1 As s - 24 -0.538726 1 As dxx 27 -0.538726 1 As dyy - 29 -0.538726 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.673022D-01 - MO Center= -2.3D-14, -2.8D-15, -4.1D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.275715 1 As px 12 1.089937 1 As px - 9 -0.295866 1 As px 16 0.199383 1 As py - 13 0.170348 1 As py - - Vector 21 Occ=0.000000D+00 E= 1.673022D-01 - MO Center= -2.1D-15, 5.4D-15, 4.4D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.275708 1 As py 13 1.089931 1 As py - 10 -0.295865 1 As py 15 -0.199054 1 As px - 12 -0.170067 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.673022D-01 - MO Center= 2.0D-15, -1.4D-15, -1.1D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.291009 1 As pz 14 1.103003 1 As pz - 11 -0.299413 1 As pz - - Vector 23 Occ=0.000000D+00 E= 3.201189D-01 - MO Center= -1.6D-16, 1.3D-16, 9.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.925514 1 As dyy 24 -0.822502 1 As dxx - 21 -0.224453 1 As dyy 18 0.199471 1 As dxx - 25 -0.192077 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 3.201189D-01 - MO Center= 5.4D-18, 4.3D-16, 4.1D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.751407 1 As dxy 19 -0.424747 1 As dxy - 28 0.152121 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 3.201189D-01 - MO Center= 4.4D-17, 7.8D-16, -3.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.761047 1 As dyz 22 -0.427085 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 3.201189D-01 - MO Center= -6.2D-16, 9.1D-18, -4.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.767401 1 As dxz 20 -0.428626 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 3.201189D-01 - MO Center= -1.3D-16, 6.9D-17, -6.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.014810 1 As dzz 24 -0.599398 1 As dxx - 27 -0.415412 1 As dyy 23 -0.246109 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.113070D+00 - MO Center= 2.9D-16, 1.1D-16, -4.4D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.509224 1 As s 24 -1.832076 1 As dxx - 27 -1.832076 1 As dyy 29 -1.832076 1 As dzz - 4 0.725263 1 As s 3 -0.637043 1 As s - 2 0.175565 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.786886D+01 - MO Center= -5.9D-17, -3.5D-17, -7.7D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.772522 1 As pz 6 0.579841 1 As px - 7 0.231526 1 As py - - Vector 6 Occ=1.000000D+00 E=-6.862126D+00 - MO Center= 1.5D-16, -7.3D-17, 1.0D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.136432 1 As s 2 -0.488399 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.968034D+00 - MO Center= 1.3D-16, -3.4D-17, -1.7D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.912281 1 As pz 10 0.465491 1 As py - 8 0.363977 1 As pz 9 0.359572 1 As px - 7 0.185719 1 As py - - Vector 8 Occ=1.000000D+00 E=-4.968034D+00 - MO Center= -1.9D-16, -6.3D-17, 5.1D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.952654 1 As px 11 -0.479047 1 As pz - 6 0.380084 1 As px 10 0.202966 1 As py - 8 -0.191128 1 As pz - - Vector 9 Occ=1.000000D+00 E=-4.968034D+00 - MO Center= -7.3D-18, 2.2D-16, 3.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.959351 1 As py 7 0.382756 1 As py - 9 -0.376018 1 As px 11 -0.341302 1 As pz - 6 -0.150022 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.612192D+00 - MO Center= 3.5D-17, -1.2D-17, -1.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.598032 1 As dyz 19 -0.501605 1 As dxy - 20 0.348914 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.612192D+00 - MO Center= 1.8D-17, -6.2D-17, -1.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.883329 1 As dyy 18 -0.677420 1 As dxx - 19 -0.526802 1 As dxy 22 -0.347137 1 As dyz - 23 -0.205908 1 As dzz - - Vector 12 Occ=1.000000D+00 E=-1.612192D+00 - MO Center= -8.3D-17, -8.5D-18, -2.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.558374 1 As dxy 22 0.383430 1 As dyz - 21 0.335424 1 As dyy 18 -0.235731 1 As dxx - 20 0.172079 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.612192D+00 - MO Center= -8.2D-18, -8.1D-18, -1.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.965583 1 As dzz 18 -0.681796 1 As dxx - 21 -0.283788 1 As dyy - - Vector 14 Occ=1.000000D+00 E=-1.612192D+00 - MO Center= -2.9D-16, 6.0D-17, 1.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.675101 1 As dxz 22 -0.372340 1 As dyz - - Vector 15 Occ=1.000000D+00 E=-4.439727D-01 - MO Center= 2.5D-15, -1.0D-15, 1.8D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.730770 1 As s 4 0.577432 1 As s - 3 -0.454257 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.412819D-01 - MO Center= -1.4D-15, -5.4D-16, -4.0D-16, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.541356 1 As px 15 -0.505129 1 As px - 9 -0.235731 1 As px 14 0.201298 1 As pz - 17 -0.187827 1 As pz - - Vector 17 Occ=0.000000D+00 E=-1.412819D-01 - MO Center= 5.8D-16, -6.0D-16, 2.4D-16, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.577420 1 As py 16 -0.538780 1 As py - 10 -0.251435 1 As py - - Vector 18 Occ=0.000000D+00 E=-1.412819D-01 - MO Center= 2.2D-15, -2.1D-16, -1.9D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.550391 1 As pz 17 -0.513559 1 As pz - 11 -0.239665 1 As pz 12 -0.207379 1 As px - 15 0.193501 1 As px - - Vector 19 Occ=0.000000D+00 E= 9.176887D-02 - MO Center= 6.2D-15, 4.1D-15, 1.7D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.286570 1 As s 4 -1.713778 1 As s - 24 -0.698040 1 As dxx 27 -0.698040 1 As dyy - 29 -0.698040 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.641105D-01 - MO Center= -6.3D-15, 1.3D-15, 1.5D-16, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.241279 1 As px 15 1.173922 1 As px - 9 -0.357742 1 As px 13 -0.256427 1 As py - 16 -0.242512 1 As py - - Vector 21 Occ=0.000000D+00 E= 1.641105D-01 - MO Center= -6.2D-16, -3.4D-15, 2.2D-16, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.240765 1 As py 16 1.173436 1 As py - 10 -0.357594 1 As py 12 0.255978 1 As px - 15 0.242087 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.641105D-01 - MO Center= -1.4D-16, -4.9D-16, -1.6D-14, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.266851 1 As pz 17 1.198106 1 As pz - 11 -0.365112 1 As pz - - Vector 23 Occ=0.000000D+00 E= 4.491986D-01 - MO Center= -8.7D-16, 2.6D-16, 9.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.738574 1 As dxy 19 -0.407081 1 As dxy - 26 0.298275 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 4.491986D-01 - MO Center= -9.9D-16, 6.8D-16, -8.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.289386 1 As dxz 28 -1.166394 1 As dyz - 20 -0.301906 1 As dxz 25 -0.276029 1 As dxy - 22 0.273107 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 4.491986D-01 - MO Center= -1.8D-16, -2.0D-16, -7.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.327761 1 As dyz 26 1.154938 1 As dxz - 22 -0.310891 1 As dyz 20 -0.270425 1 As dxz - 25 -0.155650 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 4.491986D-01 - MO Center= -4.0D-16, 1.0D-16, -6.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.018678 1 As dzz 24 -0.550291 1 As dxx - 27 -0.468387 1 As dyy 23 -0.238520 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 4.491986D-01 - MO Center= -7.4D-16, 5.6D-16, 9.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 -0.903951 1 As dyy 24 0.850275 1 As dxx - 21 0.211657 1 As dyy 18 -0.199089 1 As dxx - 26 -0.193769 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.158236D+00 - MO Center= 2.8D-16, -3.4D-16, 5.8D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.220472 1 As s 24 -1.780290 1 As dxx - 27 -1.780290 1 As dyy 29 -1.780290 1 As dzz - 4 0.856393 1 As s 3 -0.595932 1 As s - 2 0.183348 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 7 9 8 10 - overlap 1.000 1.000 0.837 0.981 0.820 1.000 0.785 0.922 0.741 0.901 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 14 12 11 13 15 18 16 18 19 20 - overlap 0.693 0.632 0.922 0.997 0.997 0.671 0.842 0.697 0.994 0.912 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 27 23 25 24 26 28 29 - overlap 0.913 0.974 0.985 0.965 0.763 0.740 0.997 0.996 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7562 (Exact = 3.7500) - - - Task times cpu: 9.7s wall: 9.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH407P (AD Boese, A Chandra, JML Martin, D Marx, J.Chem.Phys. 119, 5965 (2003) doi:10.1063/1.1599338) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 783.2 - Time prior to 1st pass: 783.2 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2236.5506556084 -2.24D+03 2.43D-02 1.46D-01 784.5 - 2.08D-02 1.36D-01 - d= 0,ls=0.0,diis 2 -2236.5799130203 -2.93D-02 8.57D-03 6.71D-03 785.8 - 4.88D-03 3.48D-03 - d= 0,ls=0.0,diis 3 -2236.5822755060 -2.36D-03 2.54D-03 1.89D-03 787.1 - 4.71D-03 2.21D-03 - d= 0,ls=0.0,diis 4 -2236.5835119809 -1.24D-03 5.49D-05 4.26D-07 788.4 - 1.69D-03 5.64D-05 - d= 0,ls=0.0,diis 5 -2236.5835351122 -2.31D-05 4.05D-05 2.70D-07 789.7 - 3.56D-04 4.80D-06 - Resetting Diis - d= 0,ls=0.0,diis 6 -2236.5835374618 -2.35D-06 7.87D-06 7.48D-09 791.0 - 1.31D-05 1.64D-08 - d= 0,ls=0.0,diis 7 -2236.5835374717 -9.86D-09 4.05D-07 1.53D-11 792.3 - 2.11D-06 7.11D-11 - - - Total DFT energy = -2236.583537471650 - One electron energy = -3112.559367400038 - Coulomb energy = 960.131391050302 - Exchange-Corr. energy = -84.155561121914 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000008161 - - Total iterative time = 9.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.787266D+01 - MO Center= -2.2D-18, -9.0D-19, -7.6D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.870703 1 As px 8 0.473140 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.868606D+00 - MO Center= 1.6D-17, -1.3D-16, -7.8D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.137999 1 As s 2 -0.488098 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.974230D+00 - MO Center= -5.5D-17, 1.2D-17, -2.5D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.009161 1 As px 6 0.402660 1 As px - 10 0.360251 1 As py 11 0.169583 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.974230D+00 - MO Center= -1.9D-16, 6.5D-17, -1.6D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.016629 1 As py 7 0.405640 1 As py - 9 -0.373461 1 As px - - Vector 9 Occ=1.000000D+00 E=-4.974230D+00 - MO Center= -7.7D-17, -4.3D-17, 5.7D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.069696 1 As pz 8 0.426814 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.621744D+00 - MO Center= -2.1D-17, 7.5D-17, 2.4D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.580774 1 As dyz 20 -0.665264 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.621744D+00 - MO Center= 9.6D-17, 4.7D-17, 3.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.577616 1 As dxz 22 0.654188 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.621744D+00 - MO Center= 3.2D-17, 7.3D-17, -5.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.974156 1 As dyy 18 -0.614135 1 As dxx - 23 -0.360021 1 As dzz - - Vector 13 Occ=1.000000D+00 E=-1.621744D+00 - MO Center= -1.8D-17, 2.9D-17, -4.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.670375 1 As dxy 23 0.203450 1 As dzz - 18 -0.189848 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.621744D+00 - MO Center= 3.9D-17, 6.8D-18, 2.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.900328 1 As dzz 18 -0.751470 1 As dxx - 19 -0.392365 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-5.512330D-01 - MO Center= -9.1D-16, -1.4D-15, 8.4D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.667307 1 As s 3 -0.411494 1 As s - 5 0.390621 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.216088D-01 - MO Center= 2.8D-16, 2.1D-15, 3.2D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.812524 1 As py 10 -0.315192 1 As py - 16 -0.250460 1 As py 14 0.214925 1 As pz - 12 0.176428 1 As px - - Vector 17 Occ=1.000000D+00 E=-2.216088D-01 - MO Center= -2.5D-16, -2.6D-16, 6.3D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.753873 1 As px 14 0.326575 1 As pz - 9 -0.292440 1 As px 13 -0.250077 1 As py - 15 -0.232381 1 As px - - Vector 18 Occ=1.000000D+00 E=-2.216088D-01 - MO Center= 4.2D-16, -2.6D-16, 1.6D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.764637 1 As pz 12 -0.371568 1 As px - 11 -0.296616 1 As pz 17 -0.235699 1 As pz - - Vector 19 Occ=0.000000D+00 E= 1.682369D-01 - MO Center= -4.7D-13, -1.4D-12, 1.9D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.026756 1 As s 4 -1.755607 1 As s - 24 -0.538521 1 As dxx 27 -0.538521 1 As dyy - 29 -0.538521 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.684333D-01 - MO Center= 1.8D-13, 1.3D-12, 2.2D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.263369 1 As py 13 1.078278 1 As py - 10 -0.292431 1 As py 17 0.207279 1 As pz - 14 0.176911 1 As pz 15 0.170889 1 As px - - Vector 21 Occ=0.000000D+00 E= 1.684333D-01 - MO Center= 4.6D-14, -1.0D-14, 2.6D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.111649 1 As px 12 0.948786 1 As px - 17 0.608218 1 As pz 14 0.519110 1 As pz - 9 -0.257313 1 As px 16 -0.250156 1 As py - 13 -0.213506 1 As py - - Vector 22 Occ=0.000000D+00 E= 1.684333D-01 - MO Center= 2.5D-13, 3.8D-14, -4.3D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.120436 1 As pz 14 0.956285 1 As pz - 15 -0.635062 1 As px 12 -0.542021 1 As px - 11 -0.259347 1 As pz - - Vector 23 Occ=0.000000D+00 E= 3.223722D-01 - MO Center= 5.5D-17, -4.1D-15, -2.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.901855 1 As dyy 29 -0.865719 1 As dzz - 21 -0.218382 1 As dyy 23 0.209632 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 3.223722D-01 - MO Center= -1.3D-16, 6.0D-16, -4.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.020243 1 As dxx 29 -0.541387 1 As dzz - 27 -0.478857 1 As dyy 18 -0.247049 1 As dxx - - Vector 25 Occ=0.000000D+00 E= 3.223722D-01 - MO Center= 7.0D-16, 9.8D-16, -2.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.652725 1 As dxy 28 -0.623479 1 As dyz - 19 -0.400203 1 As dxy 22 0.150974 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 3.223722D-01 - MO Center= 9.6D-17, -1.8D-16, 3.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.653305 1 As dyz 25 0.617797 1 As dxy - 22 -0.400344 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 3.223722D-01 - MO Center= 1.0D-15, 7.6D-19, -6.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.762847 1 As dxz 20 -0.426869 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.116636D+00 - MO Center= -1.4D-16, -3.8D-16, -7.8D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.510272 1 As s 24 -1.832305 1 As dxx - 27 -1.832305 1 As dyy 29 -1.832305 1 As dzz - 4 0.726411 1 As s 3 -0.636197 1 As s - 2 0.175773 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.786780D+01 - MO Center= 2.7D-17, 4.1D-17, -5.9D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.826114 1 As pz 7 -0.464679 1 As py - 6 -0.297047 1 As px - - Vector 6 Occ=1.000000D+00 E=-6.865226D+00 - MO Center= -7.5D-17, 3.2D-17, -6.0D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.136804 1 As s 2 -0.488384 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.969929D+00 - MO Center= -1.1D-16, -1.9D-17, 4.3D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.038544 1 As pz 8 0.414325 1 As pz - 9 0.305237 1 As px - - Vector 8 Occ=1.000000D+00 E=-4.969929D+00 - MO Center= 1.3D-16, 1.9D-17, -5.5D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.009770 1 As px 6 0.402846 1 As px - 11 -0.315957 1 As pz 10 0.242901 1 As py - - Vector 9 Occ=1.000000D+00 E=-4.969929D+00 - MO Center= 1.4D-17, -2.0D-17, -2.8D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.054866 1 As py 7 0.420836 1 As py - 9 -0.256242 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.612218D+00 - MO Center= 1.3D-16, 4.5D-17, 9.6D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.983651 1 As dyy 18 -0.588475 1 As dxx - 23 -0.395176 1 As dzz - - Vector 11 Occ=1.000000D+00 E=-1.612218D+00 - MO Center= 1.4D-17, -3.9D-17, -6.0D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.626286 1 As dyz 20 -0.558990 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.612218D+00 - MO Center= -4.5D-17, -1.7D-17, -2.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.620379 1 As dxz 22 0.562052 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.612218D+00 - MO Center= 1.2D-16, 2.3D-17, -1.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.909076 1 As dzz 18 -0.796061 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.612218D+00 - MO Center= 5.8D-17, -1.3D-16, 7.7D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.715812 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-4.388351D-01 - MO Center= -9.4D-16, -1.6D-15, 1.3D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.781401 1 As s 4 0.550712 1 As s - 3 -0.459041 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.418587D-01 - MO Center= 3.6D-16, -7.6D-16, 1.5D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.552597 1 As pz 14 0.542318 1 As pz - 11 -0.239633 1 As pz 16 -0.151673 1 As py - - Vector 17 Occ=0.000000D+00 E=-1.418587D-01 - MO Center= -6.4D-16, -2.5D-15, 1.1D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -0.542963 1 As py 13 0.532864 1 As py - 10 -0.235455 1 As py 17 0.151124 1 As pz - - Vector 18 Occ=0.000000D+00 E=-1.418587D-01 - MO Center= -1.3D-15, 1.5D-16, 1.6D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.563493 1 As px 12 0.553011 1 As px - 9 -0.244358 1 As px - - Vector 19 Occ=0.000000D+00 E= 8.158901D-02 - MO Center= 1.7D-16, -3.3D-15, -5.3D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.274580 1 As s 4 -1.723110 1 As s - 24 -0.696210 1 As dxx 27 -0.696210 1 As dyy - 29 -0.696210 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.689753D-01 - MO Center= 1.1D-15, 8.6D-17, 3.1D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.184449 1 As pz 17 1.099418 1 As pz - 12 0.479588 1 As px 15 0.445159 1 As px - 11 -0.342805 1 As pz - - Vector 21 Occ=0.000000D+00 E= 1.689753D-01 - MO Center= 3.3D-15, 2.7D-15, -1.3D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.943503 1 As px 15 0.875770 1 As px - 13 0.755156 1 As py 16 0.700944 1 As py - 14 -0.419408 1 As pz 17 -0.389299 1 As pz - 9 -0.273070 1 As px 10 -0.218559 1 As py - - Vector 22 Occ=0.000000D+00 E= 1.689753D-01 - MO Center= -2.3D-15, 3.3D-15, 5.7D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.030856 1 As py 16 0.956852 1 As py - 12 -0.718441 1 As px 15 -0.666865 1 As px - 10 -0.298352 1 As py 14 0.239874 1 As pz - 17 0.222654 1 As pz 9 0.207933 1 As px - - Vector 23 Occ=0.000000D+00 E= 4.520636D-01 - MO Center= -6.1D-16, -1.9D-16, -4.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.379590 1 As dxz 28 -0.475170 1 As dyz - 27 -0.465257 1 As dyy 24 0.438912 1 As dxx - 25 0.426204 1 As dxy 20 -0.322187 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 4.520636D-01 - MO Center= 1.2D-15, 6.0D-16, -6.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.347548 1 As dxy 27 0.568702 1 As dyy - 24 -0.535967 1 As dxx 19 -0.314704 1 As dxy - 26 0.300329 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 4.520636D-01 - MO Center= 3.2D-16, 3.7D-16, -2.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.851729 1 As dxy 24 0.734951 1 As dxx - 26 -0.689223 1 As dxz 29 -0.576008 1 As dzz - 28 0.368017 1 As dyz 19 -0.198912 1 As dxy - 18 -0.171639 1 As dxx 20 0.160960 1 As dxz - 27 -0.158942 1 As dyy - - Vector 26 Occ=0.000000D+00 E= 4.520636D-01 - MO Center= -1.7D-17, -4.5D-18, -1.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.954252 1 As dyz 29 0.758449 1 As dzz - 27 -0.612662 1 As dyy 25 0.495738 1 As dxy - 22 -0.222855 1 As dyz 23 -0.177127 1 As dzz - 26 -0.173916 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 4.520636D-01 - MO Center= 2.0D-16, 6.9D-16, -3.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.363000 1 As dyz 26 0.794712 1 As dxz - 25 -0.401963 1 As dxy 29 -0.366933 1 As dzz - 27 0.320831 1 As dyy 22 -0.318313 1 As dyz - 20 -0.185596 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.161743D+00 - MO Center= -2.0D-16, -1.8D-16, 4.1D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.220861 1 As s 24 -1.780784 1 As dxx - 27 -1.780784 1 As dyy 29 -1.780784 1 As dzz - 4 0.857199 1 As s 3 -0.592568 1 As s - 2 0.183539 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 8 9 7 11 - overlap 1.000 1.000 0.976 0.962 0.952 1.000 0.894 0.991 0.899 0.994 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 10 14 13 15 17 18 16 19 22 - overlap 0.996 0.991 0.978 0.979 0.996 0.841 0.899 0.788 0.993 0.721 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 20 21 26 25 24 27 23 28 29 - overlap 0.727 0.671 0.773 0.730 0.737 0.672 0.770 0.996 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7587 (Exact = 3.7500) - - - Task times cpu: 9.7s wall: 9.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTHP14 (G Menconi, PJ Wilson, DJ Tozer, J.Chem.Phys. 114, 3958 (2001) doi:10.1063/1.1342776) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 792.9 - Time prior to 1st pass: 792.9 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.3865984032 -2.24D+03 2.33D-02 1.97D-01 794.2 - 7.26D-03 1.78D-01 - d= 0,ls=0.0,diis 2 -2235.4097485362 -2.32D-02 9.35D-03 6.16D-03 795.5 - 5.78D-03 3.65D-03 - d= 0,ls=0.0,diis 3 -2235.4130698969 -3.32D-03 2.92D-03 2.29D-03 796.8 - 1.51D-03 1.61D-03 - d= 0,ls=0.0,diis 4 -2235.4142522787 -1.18D-03 2.00D-04 3.89D-06 798.1 - 4.90D-05 1.49D-06 - d= 0,ls=0.0,diis 5 -2235.4142552093 -2.93D-06 4.81D-06 8.93D-09 799.4 - 2.18D-05 2.19D-08 - d= 0,ls=0.0,diis 6 -2235.4142552256 -1.63D-08 4.91D-07 2.76D-11 800.6 - 3.13D-07 2.90D-11 - - - Total DFT energy = -2235.414255225605 - One electron energy = -3112.030979430503 - Coulomb energy = 959.560639984119 - Exchange-Corr. energy = -82.943915779221 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000008996 - - Total iterative time = 7.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.775966D+01 - MO Center= -1.2D-17, -1.3D-17, 7.4D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.954722 1 As pz 7 -0.266464 1 As py - - Vector 6 Occ=1.000000D+00 E=-6.850428D+00 - MO Center= -3.5D-18, -1.2D-16, -1.7D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.136708 1 As s 2 -0.488047 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.959784D+00 - MO Center= -8.2D-17, 6.3D-17, -8.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.034262 1 As pz 8 0.413417 1 As pz - 9 0.270153 1 As px 10 0.178464 1 As py - - Vector 8 Occ=1.000000D+00 E=-4.959784D+00 - MO Center= 5.2D-17, 9.1D-17, -5.0D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.024708 1 As px 6 0.409599 1 As px - 11 -0.299772 1 As pz 10 0.186114 1 As py - - Vector 9 Occ=1.000000D+00 E=-4.959784D+00 - MO Center= -9.7D-17, 2.4D-16, -2.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.052635 1 As py 7 0.420762 1 As py - 9 -0.226978 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.619031D+00 - MO Center= 2.1D-16, -5.3D-17, -7.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.645223 1 As dxz 22 -0.483983 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.619031D+00 - MO Center= 3.9D-17, 8.4D-17, 2.6D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.642182 1 As dyz 20 0.485620 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.619031D+00 - MO Center= 1.1D-16, -1.0D-16, -4.0D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.713613 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.619031D+00 - MO Center= 1.1D-16, 1.0D-16, 9.6D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.933992 1 As dyy 18 -0.749548 1 As dxx - 23 -0.184444 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.619031D+00 - MO Center= 1.2D-16, 1.5D-16, -7.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.972871 1 As dzz 18 -0.645727 1 As dxx - 21 -0.327145 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-5.833314D-01 - MO Center= 1.1D-16, 8.5D-16, -3.4D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.661199 1 As s 3 -0.414766 1 As s - 5 0.398770 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.549794D-01 - MO Center= -7.1D-16, 1.4D-16, -3.3D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.642076 1 As py 14 0.540511 1 As pz - 10 -0.251659 1 As py 11 -0.211851 1 As pz - 16 -0.210583 1 As py 17 -0.177272 1 As pz - - Vector 17 Occ=1.000000D+00 E=-2.549794D-01 - MO Center= 3.9D-16, 2.1D-16, 2.9D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.649669 1 As pz 13 -0.543902 1 As py - 11 -0.254634 1 As pz 10 0.213180 1 As py - 17 -0.213073 1 As pz 16 0.178384 1 As py - - Vector 18 Occ=1.000000D+00 E=-2.549794D-01 - MO Center= -1.3D-15, 6.5D-16, -5.0D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.839133 1 As px 9 -0.328894 1 As px - 15 -0.275212 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.255441D-01 - MO Center= 2.3D-13, 1.1D-13, -1.1D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.057085 1 As s 4 -1.749523 1 As s - 24 -0.555352 1 As dxx 27 -0.555352 1 As dyy - 29 -0.555352 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.305540D-01 - MO Center= -2.9D-14, -1.4D-15, 7.6D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.207742 1 As pz 14 1.041219 1 As pz - 15 -0.449496 1 As px 12 -0.387519 1 As px - 11 -0.284885 1 As pz - - Vector 21 Occ=0.000000D+00 E= 1.305540D-01 - MO Center= 1.2D-14, -3.5D-14, 3.5D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.219461 1 As py 13 1.051322 1 As py - 15 -0.397273 1 As px 12 -0.342497 1 As px - 10 -0.287649 1 As py - - Vector 22 Occ=0.000000D+00 E= 1.305540D-01 - MO Center= -2.1D-13, -7.6D-14, -7.9D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.140716 1 As px 12 0.983434 1 As px - 17 0.431590 1 As pz 16 0.416656 1 As py - 14 0.372082 1 As pz 13 0.359208 1 As py - 9 -0.269074 1 As px - - Vector 23 Occ=0.000000D+00 E= 2.905758D-01 - MO Center= 1.8D-16, -4.1D-17, 2.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.671488 1 As dxz 20 -0.411779 1 As dxz - 24 0.311192 1 As dxx 25 -0.192481 1 As dxy - 29 -0.193415 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 2.905758D-01 - MO Center= -3.3D-16, -1.7D-16, -1.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.756668 1 As dxy 19 -0.432763 1 As dxy - 26 0.183377 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 2.905758D-01 - MO Center= -2.6D-17, -6.5D-16, -1.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.992435 1 As dyy 29 -0.568673 1 As dzz - 24 -0.423762 1 As dxx 28 0.344700 1 As dyz - 21 -0.244491 1 As dyy 26 0.169806 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 2.905758D-01 - MO Center= 7.8D-18, -2.2D-16, 4.4D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.734347 1 As dyz 22 -0.427264 1 As dyz - 27 -0.196393 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 2.905758D-01 - MO Center= -3.1D-17, -2.3D-18, -1.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.870875 1 As dxx 29 -0.817128 1 As dzz - 26 -0.518619 1 As dxz 18 -0.214544 1 As dxx - 23 0.201303 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.079788D+00 - MO Center= -2.9D-16, -2.2D-16, 1.1D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.483774 1 As s 24 -1.827513 1 As dxx - 27 -1.827513 1 As dyy 29 -1.827513 1 As dzz - 4 0.741952 1 As s 3 -0.637212 1 As s - 2 0.178118 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.775507D+01 - MO Center= -2.3D-17, -1.3D-17, -2.6D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.748761 1 As pz 6 0.625732 1 As px - 7 -0.183846 1 As py - - Vector 6 Occ=1.000000D+00 E=-6.845501D+00 - MO Center= -1.5D-16, 6.1D-17, -2.1D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.136145 1 As s 2 -0.488340 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.953823D+00 - MO Center= 9.2D-17, -2.1D-18, 3.8D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.939589 1 As px 11 0.494943 1 As pz - 6 0.375514 1 As px 10 0.220164 1 As py - 8 0.197808 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.953823D+00 - MO Center= 1.2D-16, -1.2D-18, -8.1D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.958920 1 As pz 9 -0.506654 1 As px - 8 0.383240 1 As pz 6 -0.202488 1 As px - - Vector 9 Occ=1.000000D+00 E=-4.953823D+00 - MO Center= 6.0D-17, -1.8D-16, 4.7D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.061957 1 As py 7 0.424420 1 As py - 9 -0.191684 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.607546D+00 - MO Center= 1.2D-18, 8.8D-18, 7.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.393915 1 As dxz 22 -1.002354 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.607546D+00 - MO Center= -6.1D-17, -8.7D-17, 4.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.394405 1 As dyz 20 1.004558 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.607546D+00 - MO Center= -2.7D-17, -1.4D-17, -7.0D-19, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.716474 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.607546D+00 - MO Center= 4.2D-17, -5.9D-19, 2.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.965412 1 As dyy 18 -0.680947 1 As dxx - 23 -0.284465 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.607546D+00 - MO Center= 2.8D-17, 3.5D-18, -6.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.951088 1 As dzz 18 -0.721782 1 As dxx - 21 -0.229306 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-4.648450D-01 - MO Center= 9.8D-17, 1.4D-15, -2.6D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.640748 1 As s 5 0.513738 1 As s - 3 -0.449796 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.413986D-01 - MO Center= -8.9D-16, 1.4D-15, -8.5D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.479501 1 As px 14 0.420333 1 As pz - 13 0.409514 1 As py 15 -0.239185 1 As px - 17 -0.209671 1 As pz 16 -0.204274 1 As py - 9 -0.193457 1 As px 11 -0.169585 1 As pz - 10 -0.165220 1 As py - - Vector 17 Occ=0.000000D+00 E=-1.413986D-01 - MO Center= 2.2D-16, 6.7D-16, -1.0D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.624540 1 As pz 12 -0.384492 1 As px - 17 -0.311534 1 As pz 11 -0.251974 1 As pz - 15 0.191793 1 As px 13 -0.190836 1 As py - 9 0.155125 1 As px - - Vector 18 Occ=0.000000D+00 E=-1.413986D-01 - MO Center= 7.8D-16, -1.3D-15, -1.6D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.608426 1 As py 12 -0.443336 1 As px - 16 -0.303496 1 As py 10 -0.245473 1 As py - 15 0.221145 1 As px 9 0.178866 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.929642D-01 - MO Center= -3.4D-13, 1.1D-12, -2.4D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.066843 1 As s 4 -1.752418 1 As s - 24 -0.564816 1 As dxx 27 -0.564816 1 As dyy - 29 -0.564816 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.932600D-01 - MO Center= 1.1D-13, 2.9D-14, 2.0D-13, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.103561 1 As pz 14 1.025779 1 As pz - 15 0.594518 1 As px 12 0.552615 1 As px - 11 -0.286496 1 As pz 16 0.155408 1 As py - 9 -0.154343 1 As px - - Vector 21 Occ=0.000000D+00 E= 1.932600D-01 - MO Center= -2.3D-13, -9.5D-13, 2.6D-13, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.187804 1 As py 13 1.104084 1 As py - 17 -0.321061 1 As pz 10 -0.308366 1 As py - 14 -0.298432 1 As pz 15 0.285468 1 As px - 12 0.265347 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.932600D-01 - MO Center= 4.6D-13, -1.7D-13, -2.2D-13, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.077268 1 As px 12 1.001339 1 As px - 17 -0.523950 1 As pz 14 -0.487020 1 As pz - 16 -0.400525 1 As py 13 -0.372295 1 As py - 9 -0.279670 1 As px - - Vector 23 Occ=0.000000D+00 E= 4.164192D-01 - MO Center= -2.7D-16, -4.0D-16, 4.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.442197 1 As dxz 25 -0.997271 1 As dxy - 20 -0.342327 1 As dxz 19 0.236717 1 As dxy - 28 -0.168582 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 4.164192D-01 - MO Center= 2.7D-16, 9.3D-17, 5.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.422975 1 As dxy 26 0.993502 1 As dxz - 19 -0.337764 1 As dxy 28 0.238406 1 As dyz - 20 -0.235822 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 4.164192D-01 - MO Center= 9.7D-16, -4.4D-16, -4.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.955363 1 As dxx 27 -0.730855 1 As dyy - 26 -0.245804 1 As dxz 18 -0.226769 1 As dxx - 28 0.226314 1 As dyz 29 -0.224508 1 As dzz - 21 0.173479 1 As dyy 25 -0.152937 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 4.164192D-01 - MO Center= -2.0D-16, -3.4D-16, 1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.914644 1 As dzz 28 0.741968 1 As dyz - 27 -0.588544 1 As dyy 24 -0.326101 1 As dxx - 23 -0.217104 1 As dzz 22 -0.176117 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 4.164192D-01 - MO Center= -1.5D-17, -8.4D-16, 3.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.562875 1 As dyz 27 0.386089 1 As dyy - 29 -0.387536 1 As dzz 22 -0.370971 1 As dyz - 25 -0.294031 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.157729D+00 - MO Center= 7.8D-17, -2.2D-16, -3.2D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.462457 1 As s 24 -1.825917 1 As dxx - 27 -1.825917 1 As dyy 29 -1.825917 1 As dzz - 4 0.737636 1 As s 3 -0.623192 1 As s - 2 0.176158 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 5 6 8 7 9 10 - overlap 1.000 1.000 0.579 0.741 0.812 1.000 0.728 0.728 0.999 0.942 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 16 19 22 - overlap 0.942 0.996 0.994 0.994 1.000 0.674 0.781 0.729 1.000 0.679 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 20 23 24 25 27 25 28 29 - overlap 0.843 0.747 0.846 0.861 0.632 0.787 0.714 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7511 (Exact = 3.7500) - - - Task times cpu: 8.4s wall: 8.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PKZB Exchange (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - 1.00000000 PKZB Correlation (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 801.3 - Time prior to 1st pass: 801.3 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2234.0116477349 -2.23D+03 1.98D-02 8.55D-02 802.6 - 6.29D-03 7.02D-02 - d= 0,ls=0.0,diis 2 -2234.0326736852 -2.10D-02 6.32D-03 2.69D-03 803.9 - 3.91D-03 1.12D-03 - d= 0,ls=0.0,diis 3 -2234.0343190703 -1.65D-03 1.80D-03 8.25D-04 805.2 - 9.57D-04 5.50D-04 - d= 0,ls=0.0,diis 4 -2234.0347492373 -4.30D-04 9.28D-05 1.79D-06 806.5 - 4.24D-05 1.53D-06 - d= 0,ls=0.0,diis 5 -2234.0347500666 -8.29D-07 2.57D-06 1.97D-09 807.8 - 4.66D-06 1.64D-09 - - - Total DFT energy = -2234.034750066608 - One electron energy = -3111.015637098093 - Coulomb energy = 958.498396722659 - Exchange-Corr. energy = -81.517509691174 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000010106 - - Total iterative time = 6.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.764934D+01 - MO Center= 2.4D-17, -1.2D-18, -1.1D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.734731 1 As pz 6 -0.633081 1 As px - 7 0.212869 1 As py - - Vector 6 Occ=1.000000D+00 E=-6.822631D+00 - MO Center= 1.6D-16, -5.5D-17, -6.3D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.137367 1 As s 2 -0.487539 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.910400D+00 - MO Center= -3.2D-17, 1.6D-17, 9.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.023792 1 As py 7 0.409298 1 As py - 11 0.349336 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.910400D+00 - MO Center= -6.8D-17, -1.1D-16, -9.0D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.022573 1 As pz 8 0.408810 1 As pz - 10 -0.352750 1 As py - - Vector 9 Occ=1.000000D+00 E=-4.910400D+00 - MO Center= -2.4D-17, 9.5D-17, -2.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.079915 1 As px 6 0.431735 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.552748D+00 - MO Center= 1.3D-17, -1.4D-17, -1.1D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.956126 1 As dxx 21 -0.663593 1 As dyy - 23 -0.292533 1 As dzz 22 0.237907 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.552748D+00 - MO Center= -5.7D-17, 8.6D-17, 5.5D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.678941 1 As dyz 19 0.230751 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.552748D+00 - MO Center= 4.4D-17, 7.2D-17, 2.2D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.901169 1 As dzz 21 -0.679238 1 As dyy - 19 -0.493091 1 As dxy 18 -0.221932 1 As dxx - 20 -0.183354 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.552748D+00 - MO Center= 9.9D-17, 2.3D-16, 7.3D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.536530 1 As dxy 20 0.512464 1 As dxz - 23 0.286252 1 As dzz 21 -0.249975 1 As dyy - 22 -0.154610 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-1.552748D+00 - MO Center= 1.3D-16, 6.5D-17, -1.8D-16, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.623238 1 As dxz 19 -0.530097 1 As dxy - 22 0.151186 1 As dyz - - Vector 15 Occ=1.000000D+00 E=-5.422077D-01 - MO Center= 8.7D-16, 4.0D-16, 3.0D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.639716 1 As s 5 0.412307 1 As s - 3 -0.409699 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.162095D-01 - MO Center= -1.5D-15, -1.5D-15, 1.1D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.643864 1 As py 12 0.526562 1 As px - 10 -0.253996 1 As py 16 -0.227721 1 As py - 9 -0.207722 1 As px 15 -0.186234 1 As px - - Vector 17 Occ=1.000000D+00 E=-2.162095D-01 - MO Center= 6.4D-16, -8.4D-17, 2.6D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.612600 1 As px 13 -0.516883 1 As py - 9 -0.241663 1 As px 14 0.226754 1 As pz - 15 -0.216663 1 As px 10 0.203904 1 As py - 16 0.182811 1 As py - - Vector 18 Occ=1.000000D+00 E=-2.162095D-01 - MO Center= -2.6D-16, 1.9D-16, 8.0D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.800257 1 As pz 11 -0.315691 1 As pz - 17 -0.283034 1 As pz 12 -0.203269 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.724967D-01 - MO Center= 2.0D-13, -2.8D-13, -8.0D-14, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.043923 1 As s 4 -1.758505 1 As s - 24 -0.550877 1 As dxx 27 -0.550877 1 As dyy - 29 -0.550877 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.744037D-01 - MO Center= 5.4D-14, 2.2D-13, 3.7D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.247978 1 As py 13 1.089580 1 As py - 15 0.306070 1 As px 10 -0.299687 1 As py - 12 0.267223 1 As px - - Vector 21 Occ=0.000000D+00 E= 1.744037D-01 - MO Center= -2.6D-13, 6.3D-14, 3.8D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.236352 1 As px 12 1.079430 1 As px - 16 -0.300193 1 As py 9 -0.296895 1 As px - 13 -0.262092 1 As py 17 -0.181325 1 As pz - 14 -0.158311 1 As pz - - Vector 22 Occ=0.000000D+00 E= 1.744037D-01 - MO Center= 4.8D-15, -1.8D-15, 3.6D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.272104 1 As pz 14 1.110644 1 As pz - 11 -0.305480 1 As pz 15 0.171219 1 As px - - Vector 23 Occ=0.000000D+00 E= 3.338704D-01 - MO Center= 7.2D-16, 5.7D-16, 1.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.729252 1 As dxy 19 -0.430597 1 As dxy - 26 0.185141 1 As dxz 24 -0.179563 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 3.338704D-01 - MO Center= 1.2D-16, -9.3D-17, -7.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.686826 1 As dyz 26 0.452171 1 As dxz - 22 -0.420033 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 3.338704D-01 - MO Center= 3.2D-16, 1.1D-16, -3.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.190391 1 As dxz 24 -0.660279 1 As dxx - 28 -0.510019 1 As dyz 29 0.421247 1 As dzz - 25 -0.329361 1 As dxy 20 -0.296417 1 As dxz - 27 0.239032 1 As dyy 18 0.164415 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 3.338704D-01 - MO Center= -5.3D-16, 2.4D-16, -3.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.018193 1 As dxz 27 -0.744013 1 As dyy - 24 0.694244 1 As dxx 20 -0.253538 1 As dxz - 21 0.185265 1 As dyy 18 -0.172872 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 3.338704D-01 - MO Center= -1.3D-16, -1.4D-16, -2.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.918123 1 As dzz 26 -0.658981 1 As dxz - 27 -0.650073 1 As dyy 24 -0.268050 1 As dxx - 23 -0.228620 1 As dzz 20 0.164091 1 As dxz - 21 0.161873 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.143698D+00 - MO Center= -1.6D-16, 2.0D-16, 5.8D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.493541 1 As s 24 -1.828708 1 As dxx - 27 -1.828708 1 As dyy 29 -1.828708 1 As dzz - 4 0.740941 1 As s 3 -0.639807 1 As s - 2 0.178084 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.764515D+01 - MO Center= -2.1D-17, 2.6D-17, -1.7D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.712667 1 As py 6 0.678410 1 As px - - Vector 6 Occ=1.000000D+00 E=-6.819160D+00 - MO Center= 2.0D-17, 1.1D-16, -1.8D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.136034 1 As s 2 -0.487653 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.906049D+00 - MO Center= 1.5D-16, 1.4D-17, 1.3D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.962101 1 As py 7 0.384608 1 As py - 9 -0.374823 1 As px 11 -0.329606 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.906049D+00 - MO Center= -2.5D-16, -8.1D-17, 8.1D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.907146 1 As px 11 -0.571887 1 As pz - 6 0.362640 1 As px 8 -0.228617 1 As pz - 10 0.157490 1 As py - - Vector 9 Occ=1.000000D+00 E=-4.906049D+00 - MO Center= -1.2D-16, 1.6D-16, -9.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.859695 1 As pz 10 0.473634 1 As py - 9 0.459745 1 As px 8 0.343671 1 As pz - 7 0.189339 1 As py 6 0.183787 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.543700D+00 - MO Center= -1.2D-17, -5.0D-17, -2.2D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.905496 1 As dxx 21 -0.801907 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-1.543700D+00 - MO Center= -5.7D-18, 4.9D-18, -6.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.711520 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.543700D+00 - MO Center= 8.2D-17, -1.7D-17, -6.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.977733 1 As dzz 21 -0.577189 1 As dyy - 18 -0.400544 1 As dxx 20 -0.158183 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.543700D+00 - MO Center= 2.3D-16, 1.8D-16, 2.3D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.238136 1 As dxy 20 1.165850 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-1.543700D+00 - MO Center= -2.6D-17, -2.5D-18, 5.7D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -1.250878 1 As dxz 19 1.173427 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-4.506752D-01 - MO Center= 7.9D-16, 2.9D-16, 1.7D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.638691 1 As s 5 0.510883 1 As s - 3 -0.439059 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.216759D-01 - MO Center= 3.4D-16, 1.1D-15, -1.1D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.675857 1 As py 16 -0.336262 1 As py - 14 -0.284889 1 As pz 10 -0.273801 1 As py - 12 0.193126 1 As px - - Vector 17 Occ=0.000000D+00 E=-1.216759D-01 - MO Center= 8.1D-16, -3.9D-16, 2.8D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.674409 1 As px 15 -0.335542 1 As px - 13 -0.279437 1 As py 9 -0.273214 1 As px - 14 -0.205741 1 As pz - - Vector 18 Occ=0.000000D+00 E=-1.216759D-01 - MO Center= -6.9D-16, -6.8D-17, -2.4D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.672124 1 As pz 17 -0.334405 1 As pz - 12 0.288300 1 As px 11 -0.272289 1 As pz - 13 0.200934 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.172608D-01 - MO Center= 3.3D-14, 1.9D-13, -1.2D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.242200 1 As py 13 1.154073 1 As py - 10 -0.323288 1 As py 15 0.217158 1 As px - 12 0.201752 1 As px - - Vector 20 Occ=0.000000D+00 E= 2.172608D-01 - MO Center= -3.1D-13, 5.7D-14, 4.2D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.231760 1 As px 12 1.144374 1 As px - 9 -0.320571 1 As px 16 -0.225514 1 As py - 13 -0.209515 1 As py 17 -0.166940 1 As pz - 14 -0.155096 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.172608D-01 - MO Center= 1.2D-13, 3.0D-14, 8.4D-13, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.249940 1 As pz 14 1.161264 1 As pz - 11 -0.325302 1 As pz 15 0.177673 1 As px - 12 0.165068 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.182241D-01 - MO Center= 1.6D-13, -2.8D-13, -8.7D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.143574 1 As s 4 -1.732467 1 As s - 24 -0.606661 1 As dxx 27 -0.606661 1 As dyy - 29 -0.606661 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.566646D-01 - MO Center= 5.3D-16, -3.5D-16, -6.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.987256 1 As dxx 27 -0.682366 1 As dyy - 29 -0.304890 1 As dzz 18 -0.239310 1 As dxx - 28 -0.220440 1 As dyz 21 0.165405 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 4.566646D-01 - MO Center= -1.5D-16, 4.2D-16, 1.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.014231 1 As dxy 28 0.952941 1 As dyz - 29 0.542347 1 As dzz 27 -0.514986 1 As dyy - 26 0.267383 1 As dxz 19 -0.245849 1 As dxy - 22 -0.230992 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 4.566646D-01 - MO Center= 3.4D-16, 2.3D-16, -3.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.379503 1 As dxy 29 -0.537805 1 As dzz - 28 -0.475460 1 As dyz 27 0.406537 1 As dyy - 19 -0.334390 1 As dxy 26 0.236402 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 4.566646D-01 - MO Center= 1.3D-16, -5.6D-16, -4.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.389140 1 As dyz 29 -0.605315 1 As dzz - 27 0.382705 1 As dyy 22 -0.336726 1 As dyz - 25 -0.268449 1 As dxy 24 0.222609 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 4.566646D-01 - MO Center= -5.0D-16, 8.2D-17, -3.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.730124 1 As dxz 20 -0.419380 1 As dxz - 25 -0.342432 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.218123D+00 - MO Center= -2.0D-16, -4.5D-17, -2.3D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.395163 1 As s 24 -1.812493 1 As dxx - 27 -1.812493 1 As dyy 29 -1.812493 1 As dzz - 4 0.776407 1 As s 3 -0.625943 1 As s - 2 0.178882 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 8 8 10 - overlap 1.000 1.000 0.776 0.703 0.784 1.000 0.761 0.594 0.800 0.968 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 22 19 - overlap 0.984 0.962 0.893 0.905 1.000 0.828 0.807 0.792 1.000 0.993 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 20 21 25 26 27 23 25 28 29 - overlap 0.996 0.994 0.729 0.738 0.700 0.732 0.606 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7508 (Exact = 3.7500) - - - Task times cpu: 7.2s wall: 7.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 TPSS Exchange (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - 1.00000000 TPSS Correlation (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 808.4 - Time prior to 1st pass: 808.4 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.2804880576 -2.24D+03 2.04D-02 5.41D-02 809.8 - 6.51D-03 3.49D-02 - d= 0,ls=0.0,diis 2 -2235.3023151586 -2.18D-02 6.27D-03 2.96D-03 811.2 - 3.69D-03 1.47D-03 - d= 0,ls=0.0,diis 3 -2235.3043194182 -2.00D-03 1.58D-03 6.87D-04 812.5 - 9.05D-04 5.26D-04 - d= 0,ls=0.0,diis 4 -2235.3046624082 -3.43D-04 4.52D-05 9.17D-07 813.9 - 2.80D-05 6.43D-07 - d= 0,ls=0.0,diis 5 -2235.3046626679 -2.60D-07 2.13D-06 9.62D-10 815.3 - 1.71D-06 5.15D-10 - - - Total DFT energy = -2235.304662667891 - One electron energy = -3111.036846852729 - Coulomb energy = 958.522369287732 - Exchange-Corr. energy = -82.790185102894 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000009927 - - Total iterative time = 6.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.773493D+01 - MO Center= -2.2D-17, 1.1D-18, 6.4D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.792080 1 As px 7 0.445422 1 As py - 8 -0.400454 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.864793D+00 - MO Center= 6.5D-17, 1.1D-16, 3.2D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.137599 1 As s 2 -0.487130 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.938067D+00 - MO Center= -1.5D-17, -1.2D-16, -1.8D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.929014 1 As pz 10 0.492398 1 As py - 8 0.371217 1 As pz 9 0.261300 1 As px - 7 0.196754 1 As py - - Vector 8 Occ=1.000000D+00 E=-4.938067D+00 - MO Center= -3.7D-17, -1.7D-16, 8.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.955964 1 As py 11 -0.509722 1 As pz - 7 0.381986 1 As py 8 -0.203676 1 As pz - - Vector 9 Occ=1.000000D+00 E=-4.938067D+00 - MO Center= -1.7D-16, 5.3D-17, 1.1D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.051383 1 As px 6 0.420114 1 As px - 11 -0.225649 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.559890D+00 - MO Center= 1.5D-17, -6.5D-19, -3.5D-18, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.702944 1 As dxz 22 0.155455 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.559890D+00 - MO Center= -1.0D-17, 1.0D-16, 5.4D-19, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.539959 1 As dyz 21 -0.424211 1 As dyy - 18 0.276690 1 As dxx - - Vector 12 Occ=1.000000D+00 E=-1.559890D+00 - MO Center= 5.1D-17, 1.1D-16, 2.1D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -0.783714 1 As dyy 19 0.720668 1 As dxy - 22 -0.672379 1 As dyz 18 0.552158 1 As dxx - 23 0.231556 1 As dzz - - Vector 13 Occ=1.000000D+00 E=-1.559890D+00 - MO Center= 1.6D-17, -1.5D-16, 8.0D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.505030 1 As dxy 21 0.408584 1 As dyy - 23 -0.341275 1 As dzz 22 0.295974 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-1.559890D+00 - MO Center= 7.1D-17, -1.9D-17, 1.9D-16, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.886668 1 As dzz 18 -0.769317 1 As dxx - 19 0.389529 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-5.552900D-01 - MO Center= 5.0D-16, 4.8D-16, 8.8D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.644627 1 As s 3 -0.413660 1 As s - 5 0.415113 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.232025D-01 - MO Center= -1.3D-16, 4.0D-17, 3.6D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.801687 1 As px 9 -0.316268 1 As px - 15 -0.280261 1 As px 13 0.209943 1 As py - - Vector 17 Occ=1.000000D+00 E=-2.232025D-01 - MO Center= 7.2D-16, -1.3D-15, -4.2D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.754066 1 As py 14 0.323915 1 As pz - 10 -0.297481 1 As py 16 -0.263614 1 As py - 12 -0.155321 1 As px - - Vector 18 Occ=1.000000D+00 E=-2.232025D-01 - MO Center= -6.1D-16, 9.5D-16, -1.3D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.762796 1 As pz 11 -0.300925 1 As pz - 13 -0.291495 1 As py 17 -0.266665 1 As pz - 12 0.175599 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.654051D-01 - MO Center= -6.0D-14, 3.1D-14, 3.9D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.072021 1 As s 4 -1.749294 1 As s - 24 -0.565430 1 As dxx 27 -0.565430 1 As dyy - 29 -0.565430 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.675859D-01 - MO Center= 3.0D-14, 1.8D-14, 2.5D-17, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.108223 1 As px 12 0.965655 1 As px - 16 0.651840 1 As py 13 0.567984 1 As py - 9 -0.265540 1 As px 10 -0.156187 1 As py - - Vector 21 Occ=0.000000D+00 E= 1.675859D-01 - MO Center= 3.1D-14, -5.3D-14, -8.8D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.108076 1 As py 13 0.965527 1 As py - 15 -0.651859 1 As px 12 -0.568000 1 As px - 10 -0.265505 1 As py 9 0.156191 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.675859D-01 - MO Center= -1.1D-15, 5.5D-15, -3.9D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.285579 1 As pz 14 1.120195 1 As pz - 11 -0.308036 1 As pz - - Vector 23 Occ=0.000000D+00 E= 3.383887D-01 - MO Center= 3.6D-16, -3.5D-17, -7.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.915784 1 As dxy 24 -0.826112 1 As dxx - 29 0.634526 1 As dzz 19 -0.229289 1 As dxy - 26 0.209918 1 As dxz 18 0.206837 1 As dxx - 27 0.191586 1 As dyy 23 -0.158869 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 3.383887D-01 - MO Center= -2.3D-16, 2.6D-17, -1.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.731509 1 As dxz 20 -0.433526 1 As dxz - 25 -0.355408 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 3.383887D-01 - MO Center= -1.8D-17, -2.7D-16, -8.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.910334 1 As dyy 28 -0.741095 1 As dyz - 29 -0.576351 1 As dzz 24 -0.333982 1 As dxx - 21 -0.227924 1 As dyy 22 0.185551 1 As dyz - 25 -0.179614 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 3.383887D-01 - MO Center= -1.4D-17, -2.5D-17, -3.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.599430 1 As dyz 27 0.418988 1 As dyy - 22 -0.400457 1 As dyz 29 -0.309098 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 3.383887D-01 - MO Center= -1.7D-16, -4.0D-16, -8.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.458594 1 As dxy 24 0.485426 1 As dxx - 29 -0.460176 1 As dzz 19 -0.365195 1 As dxy - 26 0.289720 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.140886D+00 - MO Center= -1.1D-16, 3.0D-17, -3.9D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.471235 1 As s 24 -1.825936 1 As dxx - 27 -1.825936 1 As dyy 29 -1.825936 1 As dzz - 4 0.755260 1 As s 3 -0.629594 1 As s - 2 0.179201 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.773126D+01 - MO Center= 3.6D-18, 5.8D-17, -1.1D-16, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.902338 1 As pz 7 -0.400341 1 As py - - Vector 6 Occ=1.000000D+00 E=-6.858798D+00 - MO Center= -3.6D-17, 9.7D-17, -1.6D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.136975 1 As s 2 -0.487322 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.931267D+00 - MO Center= 7.8D-17, 1.7D-17, 6.8D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.049870 1 As px 6 0.419454 1 As px - 10 0.222662 1 As py 11 -0.152932 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.931267D+00 - MO Center= -4.9D-17, -6.4D-17, 7.8D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.060239 1 As py 7 0.423597 1 As py - 9 -0.225908 1 As px - - Vector 9 Occ=1.000000D+00 E=-4.931267D+00 - MO Center= 5.5D-17, -2.1D-17, 1.9D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.073198 1 As pz 8 0.428774 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.549049D+00 - MO Center= -1.6D-17, -2.8D-18, 1.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.704633 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.549049D+00 - MO Center= -3.8D-17, -1.4D-16, 9.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.531881 1 As dyz 21 -0.442797 1 As dyy - 18 0.246006 1 As dxx 23 0.196791 1 As dzz - - Vector 12 Occ=1.000000D+00 E=-1.549049D+00 - MO Center= -2.7D-17, 3.5D-17, 2.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.877379 1 As dyy 22 0.775509 1 As dyz - 18 -0.498933 1 As dxx 23 -0.378446 1 As dzz - - Vector 13 Occ=1.000000D+00 E=-1.549049D+00 - MO Center= 2.6D-16, -1.1D-16, 1.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.705135 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.549049D+00 - MO Center= 2.2D-17, -5.6D-18, -5.2D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.887149 1 As dzz 18 0.811535 1 As dxx - 19 -0.164656 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-4.526832D-01 - MO Center= 3.8D-16, 4.6D-16, 8.1D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.629624 1 As s 5 0.525006 1 As s - 3 -0.440364 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.303382D-01 - MO Center= -4.1D-16, 1.4D-16, -1.0D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.646255 1 As pz 17 -0.343811 1 As pz - 13 -0.311931 1 As py 11 -0.263212 1 As pz - 12 -0.189201 1 As px 16 0.165949 1 As py - - Vector 17 Occ=0.000000D+00 E=-1.303382D-01 - MO Center= 1.1D-15, 1.0D-18, 2.9D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.698942 1 As px 15 -0.371841 1 As px - 9 -0.284671 1 As px 13 -0.231509 1 As py - - Vector 18 Occ=0.000000D+00 E=-1.303382D-01 - MO Center= 6.5D-17, 1.6D-16, 3.4D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.632334 1 As py 14 0.352804 1 As pz - 16 -0.336405 1 As py 10 -0.257542 1 As py - 17 -0.187694 1 As pz 12 0.162563 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.964455D-01 - MO Center= -5.4D-14, 1.3D-14, 1.3D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.103132 1 As s 4 -1.748316 1 As s - 24 -0.585673 1 As dxx 27 -0.585673 1 As dyy - 29 -0.585673 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.078547D-01 - MO Center= 5.1D-14, 3.7D-15, 8.2D-16, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.254511 1 As px 12 1.180826 1 As px - 9 -0.331855 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.078547D-01 - MO Center= 1.3D-15, -1.8D-14, -1.5D-15, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.251105 1 As py 13 1.177620 1 As py - 10 -0.330954 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.078547D-01 - MO Center= 1.0D-16, 1.0D-15, -1.3D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.254351 1 As pz 14 1.180676 1 As pz - 11 -0.331813 1 As pz - - Vector 23 Occ=0.000000D+00 E= 4.325986D-01 - MO Center= 4.3D-16, -6.8D-17, -9.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.632972 1 As dxz 25 -0.529406 1 As dxy - 28 -0.419119 1 As dyz 20 -0.395811 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 4.325986D-01 - MO Center= 2.3D-16, 1.0D-16, -1.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.147961 1 As dyz 25 1.098236 1 As dxy - 26 0.667702 1 As dxz 22 -0.278251 1 As dyz - 19 -0.266198 1 As dxy 29 0.206995 1 As dzz - 27 -0.190318 1 As dyy 20 -0.161842 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 4.325986D-01 - MO Center= -1.3D-16, 1.7D-16, 4.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.915909 1 As dyy 24 -0.829678 1 As dxx - 25 0.224710 1 As dxy 21 -0.222005 1 As dyy - 18 0.201103 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 4.325986D-01 - MO Center= 9.9D-17, -1.4D-17, -2.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.137509 1 As dyz 25 -0.825380 1 As dxy - 29 -0.619755 1 As dzz 24 0.318568 1 As dxx - 27 0.301187 1 As dyy 22 -0.275718 1 As dyz - 19 0.200061 1 As dxy 23 0.150221 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 4.325986D-01 - MO Center= 1.0D-16, -4.1D-17, -3.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.954105 1 As dxy 29 -0.778758 1 As dzz - 28 -0.581805 1 As dyz 24 0.502215 1 As dxx - 27 0.276544 1 As dyy 19 -0.231263 1 As dxy - 23 0.188761 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.184513D+00 - MO Center= 2.0D-16, -1.6D-16, 2.2D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.429967 1 As s 24 -1.820574 1 As dxx - 27 -1.820574 1 As dyy 29 -1.820574 1 As dzz - 4 0.762910 1 As s 3 -0.615450 1 As s - 2 0.178334 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 9 8 7 10 - overlap 1.000 1.000 0.660 0.879 0.770 1.000 0.898 0.864 0.944 0.991 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 17 18 16 19 20 - overlap 0.993 0.919 0.914 0.986 1.000 0.807 0.910 0.885 1.000 0.893 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 26 23 25 26 27 28 29 - overlap 0.892 0.995 0.624 0.963 0.717 0.752 0.860 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7509 (Exact = 3.7500) - - - Task times cpu: 7.5s wall: 7.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.10000000 Hartree-Fock Exchange - 1.00000000 TPSSH (VN Staveroverov, GE Scuseria, J Tao, JP Perdew, J.Chem.Phys. 119, 12129 (2003) doi:10.1063/1.1626543) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 815.9 - Time prior to 1st pass: 815.9 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.2751393580 -2.24D+03 1.92D-02 4.73D-02 817.3 - 5.68D-03 2.76D-02 - d= 0,ls=0.0,diis 2 -2235.2966383789 -2.15D-02 4.65D-03 2.21D-03 818.7 - 3.29D-03 1.29D-03 - d= 0,ls=0.0,diis 3 -2235.2980338367 -1.40D-03 1.16D-03 4.15D-04 820.0 - 6.71D-04 3.50D-04 - d= 0,ls=0.0,diis 4 -2235.2982259494 -1.92D-04 3.30D-05 6.43D-07 821.4 - 2.10D-05 3.19D-07 - d= 0,ls=0.0,diis 5 -2235.2982261196 -1.70D-07 2.51D-06 2.45D-09 822.8 - 3.14D-06 2.29D-09 - - - Total DFT energy = -2235.298226119634 - One electron energy = -3111.216503801981 - Coulomb energy = 958.712943725325 - Exchange-Corr. energy = -82.794666042978 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000009796 - - Total iterative time = 6.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.799101D+01 - MO Center= 2.5D-18, -3.9D-17, -1.6D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.940793 1 As py 6 -0.317379 1 As px - - Vector 6 Occ=1.000000D+00 E=-6.992160D+00 - MO Center= 5.1D-17, 6.1D-18, -3.4D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.140491 1 As s 2 -0.486959 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.043330D+00 - MO Center= -1.0D-16, 1.6D-16, -1.3D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.953922 1 As px 11 0.512163 1 As pz - 6 0.381234 1 As px 8 0.204685 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.043330D+00 - MO Center= -1.0D-17, -4.2D-17, -2.0D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.946451 1 As pz 9 -0.513757 1 As px - 8 0.378248 1 As pz 6 -0.205323 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.043330D+00 - MO Center= -5.0D-18, 9.7D-17, 6.1D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.075987 1 As py 7 0.430017 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.622698D+00 - MO Center= 2.1D-17, -1.1D-17, -3.5D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.907488 1 As dxx 21 -0.681775 1 As dyy - 20 -0.462002 1 As dxz 23 -0.225713 1 As dzz - 22 0.214474 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.622698D+00 - MO Center= -2.6D-18, 1.1D-18, 3.6D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.649430 1 As dxz 18 0.253187 1 As dxx - 21 -0.202137 1 As dyy - - Vector 12 Occ=1.000000D+00 E=-1.622698D+00 - MO Center= 4.3D-18, -1.9D-17, -1.2D-16, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.695816 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.622698D+00 - MO Center= -9.3D-17, -2.8D-16, -6.6D-18, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.707160 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.622698D+00 - MO Center= -5.3D-17, 3.0D-17, 1.0D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.961264 1 As dzz 21 -0.678458 1 As dyy - 18 -0.282806 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-5.847112D-01 - MO Center= 1.2D-16, -3.8D-16, -4.4D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.639995 1 As s 5 0.415822 1 As s - 3 -0.411702 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.402946D-01 - MO Center= -7.9D-16, -6.8D-16, 8.4D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.644757 1 As pz 12 -0.515214 1 As px - 11 -0.253913 1 As pz 17 -0.223443 1 As pz - 9 0.202898 1 As px 15 0.178549 1 As px - - Vector 17 Occ=1.000000D+00 E=-2.402946D-01 - MO Center= -2.5D-16, -4.0D-16, 5.0D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.585743 1 As px 13 -0.472614 1 As py - 14 0.366115 1 As pz 9 -0.230673 1 As px - 15 -0.202991 1 As px 10 0.186121 1 As py - 16 0.163786 1 As py - - Vector 18 Occ=1.000000D+00 E=-2.402946D-01 - MO Center= -7.9D-17, 1.6D-15, -9.2D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.676604 1 As py 14 0.388262 1 As pz - 12 0.303246 1 As px 10 -0.266455 1 As py - 16 -0.234480 1 As py 11 -0.152902 1 As pz - - Vector 19 Occ=0.000000D+00 E= 1.775744D-01 - MO Center= 3.1D-13, -1.4D-13, 5.9D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.087155 1 As s 4 -1.747000 1 As s - 24 -0.573915 1 As dxx 27 -0.573915 1 As dyy - 29 -0.573915 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.793598D-01 - MO Center= -5.5D-16, -2.0D-14, -5.8D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.285468 1 As pz 14 1.118449 1 As pz - 11 -0.307079 1 As pz - - Vector 21 Occ=0.000000D+00 E= 1.793598D-01 - MO Center= -3.0D-13, -1.6D-14, 8.1D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.284166 1 As px 12 1.117316 1 As px - 9 -0.306768 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.793598D-01 - MO Center= -1.0D-14, 1.7D-13, -6.0D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.283468 1 As py 13 1.116709 1 As py - 10 -0.306601 1 As py - - Vector 23 Occ=0.000000D+00 E= 3.548560D-01 - MO Center= 3.0D-16, -8.9D-16, -3.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.666952 1 As dxy 26 0.580506 1 As dxz - 19 -0.414713 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 3.548560D-01 - MO Center= -2.5D-16, 3.0D-16, -8.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.662388 1 As dxz 25 -0.572928 1 As dxy - 20 -0.413578 1 As dxz 28 -0.174827 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 3.548560D-01 - MO Center= -3.0D-17, 5.2D-16, 3.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.750944 1 As dyz 22 -0.435609 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 3.548560D-01 - MO Center= 2.2D-16, -7.6D-16, 9.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.935810 1 As dyy 29 -0.816576 1 As dzz - 21 -0.232816 1 As dyy 23 0.203152 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 3.548560D-01 - MO Center= 6.6D-16, -1.0D-16, -2.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.010369 1 As dxx 29 -0.610599 1 As dzz - 27 -0.399770 1 As dyy 18 -0.251365 1 As dxx - 23 0.151908 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.166391D+00 - MO Center= -1.8D-16, 1.6D-16, -3.3D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.458643 1 As s 24 -1.823966 1 As dxx - 27 -1.823966 1 As dyy 29 -1.823966 1 As dzz - 4 0.765943 1 As s 3 -0.625298 1 As s - 2 0.180221 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.798670D+01 - MO Center= -6.1D-17, 8.2D-18, -1.8D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.883549 1 As px 7 -0.447426 1 As py - - Vector 6 Occ=1.000000D+00 E=-6.985112D+00 - MO Center= 9.8D-17, 4.4D-17, 1.9D-18, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.139758 1 As s 2 -0.487156 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.034901D+00 - MO Center= 1.7D-17, -3.4D-17, 7.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 -0.774437 1 As pz 9 0.758608 1 As px - 8 -0.309473 1 As pz 6 0.303147 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.034901D+00 - MO Center= -2.3D-16, 1.3D-17, 5.7D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.766087 1 As px 11 0.753305 1 As pz - 6 0.306136 1 As px 8 0.301028 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.034901D+00 - MO Center= 5.2D-17, -2.9D-16, -4.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.074301 1 As py 7 0.429301 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.611546D+00 - MO Center= -8.2D-18, -9.6D-17, -1.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.935516 1 As dxx 21 -0.739777 1 As dyy - 23 -0.195739 1 As dzz 20 -0.151372 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.611546D+00 - MO Center= -7.3D-17, -5.3D-18, 2.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.669097 1 As dxz 19 0.265844 1 As dxy - 22 0.265055 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.611546D+00 - MO Center= 7.0D-19, -7.6D-17, -2.3D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.683681 1 As dyz 20 -0.230596 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.611546D+00 - MO Center= -1.4D-18, 1.2D-16, 2.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.961853 1 As dzz 21 -0.657728 1 As dyy - 18 -0.304125 1 As dxx 22 -0.170338 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-1.611546D+00 - MO Center= 1.9D-17, -3.1D-17, 6.1D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.684567 1 As dxy 20 -0.293564 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-4.678837D-01 - MO Center= 5.0D-16, -1.3D-15, -6.0D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.624502 1 As s 5 0.522414 1 As s - 3 -0.437659 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.163483D-01 - MO Center= 1.1D-16, -3.3D-16, -6.3D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.715268 1 As pz 17 -0.415548 1 As pz - 11 -0.293872 1 As pz - - Vector 17 Occ=0.000000D+00 E=-1.163483D-01 - MO Center= -1.0D-15, 7.3D-16, 1.1D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.523372 1 As px 13 -0.487695 1 As py - 15 -0.304063 1 As px 16 0.283335 1 As py - 9 -0.215031 1 As px 10 0.200373 1 As py - - Vector 18 Occ=0.000000D+00 E=-1.163483D-01 - MO Center= 6.7D-16, 2.0D-16, -2.7D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.525630 1 As py 12 0.491721 1 As px - 16 -0.305375 1 As py 15 -0.285675 1 As px - 10 -0.215959 1 As py 9 -0.202027 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.078819D-01 - MO Center= 4.4D-14, -2.0D-14, 5.8D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.120742 1 As s 4 -1.745479 1 As s - 24 -0.595519 1 As dxx 27 -0.595519 1 As dyy - 29 -0.595519 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.211769D-01 - MO Center= 5.2D-15, -2.7D-15, -5.0D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.242071 1 As pz 14 1.189772 1 As pz - 11 -0.335883 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.211769D-01 - MO Center= -5.0D-14, 2.2D-14, -6.3D-15, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.137121 1 As px 12 1.089242 1 As px - 16 -0.499796 1 As py 13 -0.478752 1 As py - 9 -0.307502 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.211769D-01 - MO Center= 7.5D-16, 1.6D-15, -4.1D-17, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.144180 1 As py 13 1.096003 1 As py - 15 0.504170 1 As px 12 0.482941 1 As px - 10 -0.309411 1 As py - - Vector 23 Occ=0.000000D+00 E= 4.504702D-01 - MO Center= -1.8D-16, 2.7D-16, -4.5D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.018440 1 As dxx 29 -0.527414 1 As dzz - 27 -0.491026 1 As dyy 18 -0.244991 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 4.504702D-01 - MO Center= -9.7D-17, -5.3D-16, 2.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.766664 1 As dxy 19 -0.424980 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 4.504702D-01 - MO Center= -2.9D-17, 3.6D-16, 2.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.758168 1 As dyz 22 -0.422936 1 As dyz - 26 -0.172600 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 4.504702D-01 - MO Center= -1.3D-16, -4.9D-17, -2.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.755441 1 As dxz 20 -0.422280 1 As dxz - 28 0.177027 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 4.504702D-01 - MO Center= -9.7D-18, 5.3D-16, 5.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.893887 1 As dyy 29 -0.874249 1 As dzz - 21 -0.215029 1 As dyy 23 0.210305 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.208217D+00 - MO Center= -3.2D-16, -3.8D-16, -3.2D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.415285 1 As s 24 -1.818171 1 As dxx - 27 -1.818171 1 As dyy 29 -1.818171 1 As dzz - 4 0.775868 1 As s 3 -0.611056 1 As s - 2 0.179689 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 8 7 9 10 - overlap 1.000 1.000 0.721 0.795 0.712 1.000 0.956 0.954 0.992 0.978 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 16 17 18 19 20 - overlap 0.965 0.975 0.984 0.982 1.000 0.733 0.838 0.842 1.000 0.990 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 24 26 25 27 23 28 29 - overlap 0.881 0.886 0.926 0.909 0.973 0.992 0.989 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7509 (Exact = 3.7500) - - - Task times cpu: 7.5s wall: 7.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 KT1 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 823.4 - Time prior to 1st pass: 823.4 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2240.0086802327 -2.24D+03 1.84D-02 5.68D-02 824.6 - 6.04D-03 4.26D-02 - d= 0,ls=0.0,diis 2 -2240.0218943867 -1.32D-02 7.48D-03 3.84D-03 825.8 - 4.03D-03 1.83D-03 - d= 0,ls=0.0,diis 3 -2240.0242435467 -2.35D-03 2.04D-03 1.12D-03 826.9 - 1.04D-03 7.68D-04 - d= 0,ls=0.0,diis 4 -2240.0248345657 -5.91D-04 1.41D-04 2.31D-06 828.1 - 6.84D-05 1.01D-06 - d= 0,ls=0.0,diis 5 -2240.0248363825 -1.82D-06 2.01D-06 4.27D-10 829.3 - 2.56D-06 4.93D-10 - d= 0,ls=0.0,diis 6 -2240.0248363830 -5.40D-10 1.47D-07 1.78D-12 830.5 - 5.31D-08 2.12D-13 - - - Total DFT energy = -2240.024836383021 - One electron energy = -3111.195930015695 - Coulomb energy = 958.704566058184 - Exchange-Corr. energy = -87.533472425509 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000011444 - - Total iterative time = 7.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.778192D+01 - MO Center= -6.1D-18, -7.8D-18, -5.4D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.730534 1 As py 6 0.612679 1 As px - 8 0.278784 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.873345D+00 - MO Center= 1.9D-16, -1.5D-17, 4.8D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.133217 1 As s 2 -0.488009 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.950533D+00 - MO Center= 4.1D-17, -7.2D-18, -3.4D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.073039 1 As pz 8 0.427998 1 As pz - 9 -0.159214 1 As px - - Vector 8 Occ=1.000000D+00 E=-4.950533D+00 - MO Center= -1.9D-16, 2.0D-16, -7.5D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.024436 1 As px 6 0.408612 1 As px - 10 -0.323139 1 As py 11 0.151263 1 As pz - - Vector 9 Occ=1.000000D+00 E=-4.950533D+00 - MO Center= -7.2D-17, -2.4D-16, 3.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.035540 1 As py 7 0.413041 1 As py - 9 0.319296 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.582243D+00 - MO Center= 9.6D-17, 5.2D-17, 1.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.923899 1 As dxx 23 -0.658790 1 As dzz - 22 -0.413470 1 As dyz 21 -0.265109 1 As dyy - 19 0.183366 1 As dxy 20 0.156293 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.582243D+00 - MO Center= -4.7D-17, -8.4D-17, -4.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.529689 1 As dyz 20 0.686562 1 As dxz - 23 -0.171905 1 As dzz 19 0.166829 1 As dxy - 18 0.151064 1 As dxx - - Vector 12 Occ=1.000000D+00 E=-1.582243D+00 - MO Center= 5.6D-17, -2.8D-17, 8.0D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.549955 1 As dxz 22 -0.647453 1 As dyz - 18 -0.195802 1 As dxx - - Vector 13 Occ=1.000000D+00 E=-1.582243D+00 - MO Center= -1.3D-17, 1.3D-16, 6.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.942453 1 As dyy 23 -0.702918 1 As dzz - 18 -0.239534 1 As dxx 20 -0.208633 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-1.582243D+00 - MO Center= 6.3D-17, -1.2D-16, 1.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.692508 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-5.433692D-01 - MO Center= 3.1D-16, -3.5D-16, 7.8D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.647188 1 As s 5 0.435796 1 As s - 3 -0.410146 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.185369D-01 - MO Center= 4.0D-16, -2.2D-16, -3.9D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.702518 1 As pz 12 -0.323473 1 As px - 11 -0.276866 1 As pz 17 -0.269719 1 As pz - 13 -0.261485 1 As py - - Vector 17 Occ=1.000000D+00 E=-2.185369D-01 - MO Center= -2.6D-16, -9.7D-16, -7.4D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.610356 1 As py 14 0.397156 1 As pz - 12 0.369152 1 As px 10 -0.240545 1 As py - 16 -0.234335 1 As py 11 -0.156522 1 As pz - 17 -0.152481 1 As pz - - Vector 18 Occ=1.000000D+00 E=-2.185369D-01 - MO Center= -5.0D-16, 5.3D-16, 1.9D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.652405 1 As px 13 -0.475007 1 As py - 9 -0.257117 1 As px 15 -0.250479 1 As px - 10 0.187203 1 As py 16 0.182370 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.441866D-01 - MO Center= -4.5D-14, -4.8D-15, 3.1D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.078805 1 As s 4 -1.751008 1 As s - 24 -0.568922 1 As dxx 27 -0.568922 1 As dyy - 29 -0.568922 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.548284D-01 - MO Center= 4.4D-14, -4.3D-15, -1.6D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.273846 1 As px 12 1.128084 1 As px - 9 -0.309825 1 As px - - Vector 21 Occ=0.000000D+00 E= 1.548284D-01 - MO Center= 1.5D-15, 1.8D-14, -6.7D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.194792 1 As py 13 1.058077 1 As py - 17 -0.447703 1 As pz 14 -0.396474 1 As pz - 10 -0.290597 1 As py - - Vector 22 Occ=0.000000D+00 E= 1.548284D-01 - MO Center= -1.5D-15, -8.4D-15, -2.3D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.199489 1 As pz 14 1.062236 1 As pz - 16 0.442762 1 As py 13 0.392099 1 As py - 11 -0.291740 1 As pz - - Vector 23 Occ=0.000000D+00 E= 3.292175D-01 - MO Center= -7.2D-17, 9.9D-18, -2.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.990705 1 As dzz 27 -0.705850 1 As dyy - 24 -0.284855 1 As dxx 23 -0.242917 1 As dzz - 21 0.173072 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 3.292175D-01 - MO Center= -9.4D-17, 1.1D-16, -2.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.969442 1 As dxx 27 -0.723574 1 As dyy - 28 -0.270139 1 As dyz 29 -0.245868 1 As dzz - 18 -0.237704 1 As dxx 21 0.177418 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 3.292175D-01 - MO Center= -1.8D-16, 4.7D-16, -3.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.447534 1 As dyz 25 0.945495 1 As dxy - 22 -0.354930 1 As dyz 26 0.306821 1 As dxz - 19 -0.231832 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 3.292175D-01 - MO Center= 1.7D-16, 1.3D-16, -1.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.476543 1 As dxy 28 -0.957119 1 As dyz - 19 -0.362043 1 As dxy 22 0.234682 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 3.292175D-01 - MO Center= 3.7D-17, -5.3D-17, 3.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.737599 1 As dxz 20 -0.426053 1 As dxz - 25 -0.228934 1 As dxy 28 -0.201477 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.116002D+00 - MO Center= 6.9D-16, 2.6D-16, 7.9D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.462623 1 As s 24 -1.825510 1 As dxx - 27 -1.825510 1 As dyy 29 -1.825510 1 As dzz - 4 0.759028 1 As s 3 -0.618933 1 As s - 2 0.178025 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.777828D+01 - MO Center= 8.3D-18, -9.6D-18, -3.6D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.923727 1 As pz 6 -0.362782 1 As px - - Vector 6 Occ=1.000000D+00 E=-6.869285D+00 - MO Center= 3.6D-17, -1.1D-16, -1.8D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.132749 1 As s 2 -0.488233 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.945414D+00 - MO Center= -1.8D-16, -4.8D-17, 2.7D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.961334 1 As pz 9 -0.428489 1 As px - 8 0.383395 1 As pz 10 0.265197 1 As py - 6 -0.170888 1 As px - - Vector 8 Occ=1.000000D+00 E=-4.945414D+00 - MO Center= -1.9D-16, 2.9D-18, -7.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.945130 1 As px 11 0.483561 1 As pz - 6 0.376933 1 As px 10 -0.225814 1 As py - 8 0.192852 1 As pz - - Vector 9 Occ=1.000000D+00 E=-4.945414D+00 - MO Center= 3.3D-17, 1.7D-17, -8.7D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.027995 1 As py 7 0.409981 1 As py - 9 0.318151 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.572721D+00 - MO Center= -1.8D-17, -2.4D-18, 7.0D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.913097 1 As dxx 23 -0.792216 1 As dzz - - Vector 11 Occ=1.000000D+00 E=-1.572721D+00 - MO Center= 4.0D-17, 3.2D-17, -2.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.984537 1 As dyy 23 -0.596338 1 As dzz - 18 -0.388200 1 As dxx - - Vector 12 Occ=1.000000D+00 E=-1.572721D+00 - MO Center= 2.2D-17, -7.5D-17, 6.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.587596 1 As dyz 20 -0.631232 1 As dxz - 19 -0.178087 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.572721D+00 - MO Center= 5.2D-17, 4.5D-18, 9.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.592099 1 As dxz 22 0.607103 1 As dyz - 19 -0.223104 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.572721D+00 - MO Center= -1.5D-16, 3.8D-17, -2.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.694572 1 As dxy 22 0.247899 1 As dyz - - Vector 15 Occ=1.000000D+00 E=-4.643831D-01 - MO Center= 6.6D-16, -5.4D-16, 2.7D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.627969 1 As s 5 0.507715 1 As s - 3 -0.425646 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.455611D-01 - MO Center= 1.3D-16, -1.1D-16, 1.9D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.657867 1 As py 16 -0.339139 1 As py - 14 0.279693 1 As pz 10 -0.265072 1 As py - 12 -0.226436 1 As px - - Vector 17 Occ=0.000000D+00 E=-1.455611D-01 - MO Center= 1.3D-16, -1.0D-16, 5.3D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.689378 1 As pz 17 -0.355383 1 As pz - 13 -0.294988 1 As py 11 -0.277769 1 As pz - 16 0.152070 1 As py - - Vector 18 Occ=0.000000D+00 E=-1.455611D-01 - MO Center= -7.8D-16, -3.8D-16, -1.7D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.714833 1 As px 15 -0.368506 1 As px - 9 -0.288025 1 As px 13 0.206114 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.881396D-01 - MO Center= 5.3D-14, 4.9D-14, 2.3D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.113667 1 As s 4 -1.747150 1 As s - 24 -0.591167 1 As dxx 27 -0.591167 1 As dyy - 29 -0.591167 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.928733D-01 - MO Center= -4.9D-14, 4.8D-15, -3.0D-15, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.252107 1 As px 12 1.171308 1 As px - 9 -0.326339 1 As px - - Vector 21 Occ=0.000000D+00 E= 1.928733D-01 - MO Center= -5.3D-15, -5.1D-14, 2.4D-15, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.252658 1 As py 13 1.171823 1 As py - 10 -0.326483 1 As py - - Vector 22 Occ=0.000000D+00 E= 1.928733D-01 - MO Center= 1.3D-15, -1.2D-15, -2.3D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.256768 1 As pz 14 1.175669 1 As pz - 11 -0.327554 1 As pz - - Vector 23 Occ=0.000000D+00 E= 4.092120D-01 - MO Center= -8.5D-17, -8.9D-17, -1.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.013911 1 As dzz 27 -0.607644 1 As dyy - 24 -0.406267 1 As dxx 23 -0.242256 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 4.092120D-01 - MO Center= 1.4D-17, 5.9D-17, -3.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.767579 1 As dyz 22 -0.422332 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 4.092120D-01 - MO Center= -2.1D-16, 1.1D-17, -2.9D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.768714 1 As dxy 19 -0.422603 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 4.092120D-01 - MO Center= 2.5D-16, -8.8D-19, -5.5D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.768649 1 As dxz 20 -0.422588 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 4.092120D-01 - MO Center= -2.1D-16, 2.6D-16, -2.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.936679 1 As dxx 27 -0.820683 1 As dyy - 18 -0.223803 1 As dxx 21 0.196088 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.167086D+00 - MO Center= 1.2D-16, -3.6D-16, -1.5D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.423460 1 As s 24 -1.819340 1 As dxx - 27 -1.819340 1 As dyy 29 -1.819340 1 As dzz - 4 0.773786 1 As s 3 -0.610920 1 As s - 2 0.178442 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 8 9 10 - overlap 1.000 1.000 0.990 0.986 0.996 1.000 0.933 0.946 0.984 0.953 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 13 13 11 14 15 17 16 16 19 20 - overlap 0.676 0.702 0.978 0.963 1.000 0.918 0.700 0.694 1.000 0.995 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 23 27 24 25 26 28 29 - overlap 0.951 0.947 0.992 0.977 0.813 0.830 0.984 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 7.7s wall: 7.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 KT2 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 831.1 - Time prior to 1st pass: 831.1 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2244.2672058697 -2.24D+03 2.15D-02 1.11D-01 832.3 - 8.32D-03 1.00D-01 - d= 0,ls=0.0,diis 2 -2244.2822208617 -1.50D-02 9.54D-03 8.12D-03 833.5 - 5.25D-03 4.67D-03 - d= 0,ls=0.0,diis 3 -2244.2864593359 -4.24D-03 2.57D-03 1.85D-03 834.6 - 1.33D-03 1.30D-03 - d= 0,ls=0.0,diis 4 -2244.2873964620 -9.37D-04 1.53D-04 2.75D-06 835.8 - 7.18D-05 1.08D-06 - d= 0,ls=0.0,diis 5 -2244.2873986002 -2.14D-06 3.71D-06 1.40D-09 837.0 - 4.86D-06 1.57D-09 - d= 0,ls=0.0,diis 6 -2244.2873986020 -1.76D-09 3.31D-07 8.89D-12 838.2 - 7.91D-08 7.49D-13 - - - Total DFT energy = -2244.287398601961 - One electron energy = -3112.554684745545 - Coulomb energy = 960.139571069255 - Exchange-Corr. energy = -91.872284925671 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000010449 - - Total iterative time = 7.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.803419D+01 - MO Center= -2.5D-17, 9.6D-19, -2.9D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.846564 1 As px 7 -0.513409 1 As py - - Vector 6 Occ=1.000000D+00 E=-6.938869D+00 - MO Center= -2.9D-16, -4.1D-17, -2.0D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.129496 1 As s 2 -0.488443 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.014051D+00 - MO Center= -2.8D-17, -2.4D-16, 9.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.068958 1 As pz 8 0.425138 1 As pz - 10 0.165312 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.014051D+00 - MO Center= 2.4D-16, -2.9D-17, -1.1D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.964707 1 As px 10 -0.498989 1 As py - 6 0.383676 1 As px 7 -0.198454 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.014051D+00 - MO Center= 1.1D-17, 2.7D-16, 9.5D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.950516 1 As py 9 0.489223 1 As px - 7 0.378032 1 As py 6 0.194570 1 As px - 11 -0.192299 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.633751D+00 - MO Center= 8.2D-17, -1.6D-17, 2.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.663310 1 As dxz 22 -0.414644 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.633751D+00 - MO Center= 7.2D-17, 6.9D-17, 4.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.220750 1 As dyz 19 1.186778 1 As dxy - 20 0.230524 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.633751D+00 - MO Center= 6.8D-17, 5.8D-17, -7.1D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.238179 1 As dxy 22 -1.134307 1 As dyz - 20 -0.362240 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.633751D+00 - MO Center= 6.1D-18, 8.5D-17, 9.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.872075 1 As dyy 23 -0.845645 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.633751D+00 - MO Center= -2.4D-16, -1.6D-16, -2.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.990755 1 As dxx 23 -0.518201 1 As dzz - 21 -0.472554 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-5.513202D-01 - MO Center= -7.7D-16, -7.6D-16, -1.7D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.657605 1 As s 5 0.433969 1 As s - 3 -0.406325 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.242692D-01 - MO Center= -1.4D-15, -6.8D-17, 5.8D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.806614 1 As pz 11 -0.313939 1 As pz - 17 -0.291453 1 As pz 13 0.182778 1 As py - - Vector 17 Occ=1.000000D+00 E=-2.242692D-01 - MO Center= -6.3D-16, -1.7D-15, -3.4D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.636550 1 As py 12 0.519099 1 As px - 10 -0.247749 1 As py 16 -0.230004 1 As py - 9 -0.202036 1 As px 15 -0.187565 1 As px - - Vector 18 Occ=1.000000D+00 E=-2.242692D-01 - MO Center= -1.6D-15, -1.6D-15, 5.1D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.643872 1 As px 13 -0.498213 1 As py - 9 -0.250599 1 As px 15 -0.232649 1 As px - 10 0.193908 1 As py 16 0.180019 1 As py - 14 0.155026 1 As pz - - Vector 19 Occ=0.000000D+00 E= 1.427915D-01 - MO Center= 6.1D-15, 8.8D-14, -1.0D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.065923 1 As s 4 -1.751981 1 As s - 24 -0.561088 1 As dxx 27 -0.561088 1 As dyy - 29 -0.561088 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.526985D-01 - MO Center= -2.1D-14, -7.3D-14, 1.1D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.041494 1 As pz 14 0.912622 1 As pz - 16 -0.720871 1 As py 13 -0.631672 1 As py - 11 -0.248055 1 As pz 15 -0.210465 1 As px - 12 -0.184423 1 As px 10 0.171692 1 As py - - Vector 21 Occ=0.000000D+00 E= 1.526985D-01 - MO Center= -2.3D-15, -7.0D-15, -5.1D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.991094 1 As py 13 0.868458 1 As py - 17 0.750762 1 As pz 14 0.657865 1 As pz - 15 0.320547 1 As px 12 0.280884 1 As px - 10 -0.236051 1 As py 11 -0.178811 1 As pz - - Vector 22 Occ=0.000000D+00 E= 1.526985D-01 - MO Center= 1.8D-14, -5.9D-15, -9.3D-17, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.225404 1 As px 12 1.073775 1 As px - 16 -0.383066 1 As py 13 -0.335666 1 As py - 9 -0.291857 1 As px - - Vector 23 Occ=0.000000D+00 E= 3.230476D-01 - MO Center= -3.2D-16, 9.3D-16, -2.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.709291 1 As dxy 19 -0.410020 1 As dxy - 26 -0.391015 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 3.230476D-01 - MO Center= -2.1D-17, -5.4D-16, 2.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.740224 1 As dyz 22 -0.417440 1 As dyz - 29 0.150476 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 3.230476D-01 - MO Center= 1.7D-15, 1.5D-15, -6.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.401652 1 As dxz 27 0.546729 1 As dyy - 24 -0.417494 1 As dxx 25 0.417703 1 As dxy - 20 -0.336224 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 3.230476D-01 - MO Center= 9.1D-16, 1.5D-15, 7.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 0.954774 1 As dxz 24 0.792114 1 As dxx - 27 -0.674289 1 As dyy 20 -0.229028 1 As dxz - 18 -0.190010 1 As dxx 21 0.161747 1 As dyy - 28 0.155793 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 3.230476D-01 - MO Center= 4.4D-16, -5.4D-16, 7.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.994504 1 As dzz 27 -0.530221 1 As dyy - 24 -0.464283 1 As dxx 26 0.299726 1 As dxz - 23 -0.238559 1 As dzz 28 -0.228541 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.105893D+00 - MO Center= -1.9D-16, -3.4D-16, -2.0D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.474811 1 As s 24 -1.828458 1 As dxx - 27 -1.828458 1 As dyy 29 -1.828458 1 As dzz - 4 0.751212 1 As s 3 -0.612198 1 As s - 2 0.175947 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.803028D+01 - MO Center= -1.4D-17, 1.6D-17, -5.1D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.940720 1 As pz 7 -0.305100 1 As py - - Vector 6 Occ=1.000000D+00 E=-6.934211D+00 - MO Center= -6.3D-17, -8.4D-17, -2.8D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.129253 1 As s 2 -0.488696 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.008130D+00 - MO Center= 1.3D-17, -7.8D-17, 4.7D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.077713 1 As pz 8 0.428556 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.008130D+00 - MO Center= -6.2D-17, -5.5D-17, 9.1D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.946889 1 As py 9 -0.521313 1 As px - 7 0.376534 1 As py 6 -0.207302 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.008130D+00 - MO Center= -1.8D-16, 7.0D-17, 2.8D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.953559 1 As px 10 0.514977 1 As py - 6 0.379186 1 As px 7 0.204783 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.622475D+00 - MO Center= 6.4D-17, 6.8D-17, 1.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.598381 1 As dxy 20 0.555534 1 As dxz - 22 -0.311322 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.622475D+00 - MO Center= -4.0D-17, 2.9D-17, -8.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.595015 1 As dyz 19 0.466827 1 As dxy - 20 -0.446819 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.622475D+00 - MO Center= 1.6D-17, 2.4D-17, -8.8D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.566471 1 As dxz 22 0.566403 1 As dyz - 19 -0.434390 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.622475D+00 - MO Center= -2.1D-17, 1.6D-17, -5.1D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.985329 1 As dzz 21 -0.604071 1 As dyy - 18 -0.381258 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.622475D+00 - MO Center= 1.4D-16, -5.9D-17, -1.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.917127 1 As dxx 21 -0.788761 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-4.503918D-01 - MO Center= -1.2D-15, -1.5D-15, -8.6D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.648907 1 As s 5 0.506898 1 As s - 3 -0.425901 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.262935D-01 - MO Center= -2.3D-18, -1.2D-15, 7.0D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.742553 1 As pz 17 -0.359559 1 As pz - 11 -0.294763 1 As pz 13 -0.167524 1 As py - - Vector 17 Occ=0.000000D+00 E=-1.262935D-01 - MO Center= -2.8D-15, 1.7D-16, -1.3D-15, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.721896 1 As py 16 -0.349556 1 As py - 10 -0.286562 1 As py 14 0.180722 1 As pz - 12 -0.176856 1 As px - - Vector 18 Occ=0.000000D+00 E=-1.262935D-01 - MO Center= 1.2D-15, -5.4D-17, 6.2D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.740386 1 As px 15 -0.358509 1 As px - 9 -0.293902 1 As px 13 0.189405 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.089042D-01 - MO Center= -3.4D-13, 4.9D-13, -6.1D-12, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.259319 1 As pz 14 1.163863 1 As pz - 11 -0.320626 1 As pz - - Vector 20 Occ=0.000000D+00 E= 2.089042D-01 - MO Center= -2.7D-12, -4.5D-13, 1.1D-13, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.246736 1 As px 12 1.152233 1 As px - 9 -0.317422 1 As px 16 0.209674 1 As py - 13 0.193780 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.089042D-01 - MO Center= -7.0D-15, 4.3D-14, 3.9D-15, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.243755 1 As py 13 1.149479 1 As py - 10 -0.316664 1 As py 15 -0.204417 1 As px - 12 -0.188922 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.090509D-01 - MO Center= 3.0D-12, -8.5D-14, 6.0D-12, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.102869 1 As s 4 -1.744627 1 As s - 24 -0.583340 1 As dxx 27 -0.583340 1 As dyy - 29 -0.583340 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.301586D-01 - MO Center= 1.4D-16, 1.3D-15, 4.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.894116 1 As dyy 28 -0.768643 1 As dyz - 29 -0.609388 1 As dzz 24 -0.284728 1 As dxx - 21 -0.207873 1 As dyy 26 -0.182541 1 As dxz - 22 0.178702 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 4.301586D-01 - MO Center= 3.0D-15, -5.9D-16, 5.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.432376 1 As dxy 26 -1.004187 1 As dxz - 19 -0.333013 1 As dxy 20 0.233464 1 As dxz - 29 0.150309 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 4.301586D-01 - MO Center= -1.1D-15, 7.3D-16, 1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.384792 1 As dxz 25 1.014212 1 As dxy - 28 -0.342422 1 As dyz 20 -0.321951 1 As dxz - 19 -0.235794 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 4.301586D-01 - MO Center= 4.7D-17, 6.4D-16, -9.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.505566 1 As dyz 29 -0.499410 1 As dzz - 27 0.359717 1 As dyy 22 -0.350029 1 As dyz - 25 0.215713 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 4.301586D-01 - MO Center= 1.1D-15, 4.6D-16, 2.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.955164 1 As dxx 29 -0.625421 1 As dzz - 28 -0.393074 1 As dyz 26 -0.387998 1 As dxz - 27 -0.329743 1 As dyy 18 -0.222066 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.176384D+00 - MO Center= 1.4D-16, -3.0D-16, 1.2D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.433960 1 As s 24 -1.822113 1 As dxx - 27 -1.822113 1 As dyy 29 -1.822113 1 As dzz - 4 0.761764 1 As s 3 -0.604011 1 As s - 2 0.175439 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 8 9 12 - overlap 1.000 1.000 0.962 0.962 1.000 1.000 0.997 0.825 0.823 0.786 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 10 13 14 15 16 18 17 22 19 - overlap 0.811 0.721 0.913 0.913 1.000 0.889 0.801 0.702 1.000 0.842 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 20 24 26 25 23 27 28 29 - overlap 0.769 0.890 0.903 0.757 0.695 0.577 0.579 1.000 1.000 + beta 21 22 27 25 26 23 24 28 29 + overlap 0.969 0.689 1.000 0.974 0.974 0.993 0.993 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7506 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 2.94E-4 2.94E-4 2.95E-4 4.92E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.50E-2 6.62E-2 6.80E-2 6.79E-2 6.80E-2 6.80E-2 6.80E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.71 0.72 0.72 0.73 0.73 0.73 0.12 0.0 0.0 0.0 +dft:xcrho 42 63 96 0.24 0.25 0.26 0.24 0.25 0.25 2.66E-3 0.0 0.0 0.0 +dft:tabcd 42 63 96 0.15 0.16 0.16 0.15 0.16 0.16 1.69E-3 0.0 0.0 0.0 +dft:ebf 42 63 96 4.10E-2 4.57E-2 5.10E-2 4.41E-2 4.60E-2 4.75E-2 4.95E-4 0.0 0.0 0.0 +dft:excf 42 63 96 7.40E-2 7.72E-2 7.90E-2 7.54E-2 7.90E-2 8.28E-2 8.63E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 7.50E-4 1.00E-3 1.81E-3 1.81E-3 1.82E-3 1.40E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.72E-5 4.89E-5 5.22E-5 8.70E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.45E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 4.80E-3 4.81E-3 4.81E-3 8.02E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.71 0.72 0.72 0.73 0.73 0.73 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.50E-3 4.00E-3 3.68E-3 3.80E-3 3.87E-3 4.26E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.25E-3 9.00E-3 9.29E-3 9.31E-3 9.32E-3 9.32E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.80 0.80 0.81 0.82 0.82 0.82 0.82 0.0 0.0 0.0 +dft:total 1 1 1 0.81 0.82 0.82 0.83 0.83 0.83 0.83 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s - Task times cpu: 7.7s wall: 7.7s - - + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 M05 (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 838.8 - Time prior to 1st pass: 838.8 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.3253928640 -2.24D+03 1.72D-02 2.67D-02 840.0 - 4.75D-03 1.32D-02 - d= 0,ls=0.0,diis 2 -2235.3443494352 -1.90D-02 2.42D-03 2.28D-03 841.3 - 2.04D-03 1.30D-03 - d= 0,ls=0.0,diis 3 -2235.3450810225 -7.32D-04 7.83D-04 1.29D-04 842.5 - 5.59D-04 1.51D-04 - d= 0,ls=0.0,diis 4 -2235.3451480165 -6.70D-05 8.84D-05 4.66D-06 843.8 - 2.66D-04 6.23D-06 - d= 0,ls=0.0,diis 5 -2235.3451520638 -4.05D-06 2.65D-05 3.02D-08 845.0 - 1.12D-04 2.75D-07 - d= 0,ls=0.0,diis 6 -2235.3451523312 -2.67D-07 1.79D-06 2.03D-10 846.3 - 6.18D-06 8.05D-10 - - - Total DFT energy = -2235.345152331160 - One electron energy = -3111.344920073409 - Coulomb energy = 958.857990972945 - Exchange-Corr. energy = -82.858223230696 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000009661 - - Total iterative time = 7.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.834078D+01 - MO Center= -1.0D-18, -3.3D-17, -2.0D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.840811 1 As py 8 0.523118 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.192276D+00 - MO Center= 5.5D-17, -1.3D-16, -8.7D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.147948 1 As s 2 -0.486549 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.203757D+00 - MO Center= -1.4D-17, 5.7D-17, 1.3D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.996308 1 As pz 8 0.397674 1 As pz - 10 0.376414 1 As py 9 0.208586 1 As px - 7 0.150245 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.203757D+00 - MO Center= -1.1D-16, 2.1D-16, -1.1D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.005206 1 As px 10 -0.405081 1 As py - 6 0.401226 1 As px 7 -0.161687 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.203757D+00 - MO Center= -5.1D-17, 1.1D-16, -5.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.933835 1 As py 11 -0.426497 1 As pz - 7 0.372738 1 As py 9 0.351962 1 As px - 8 -0.170235 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.723240D+00 - MO Center= -5.7D-17, 1.8D-17, 4.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.966127 1 As dxx 23 -0.560363 1 As dzz - 21 -0.405764 1 As dyy 22 0.341189 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.723240D+00 - MO Center= 6.1D-17, -1.0D-16, -1.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.635497 1 As dyz 20 -0.377044 1 As dxz - 18 -0.202865 1 As dxx - - Vector 12 Occ=1.000000D+00 E=-1.723240D+00 - MO Center= 7.3D-17, 1.7D-17, -4.6D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.578467 1 As dxz 19 0.548186 1 As dxy - 22 0.395459 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.723240D+00 - MO Center= -2.7D-18, 7.3D-17, -7.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.900885 1 As dyy 23 -0.807971 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.723240D+00 - MO Center= 1.3D-16, -1.7D-16, 5.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.624997 1 As dxy 20 -0.551792 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-6.104530D-01 - MO Center= -1.1D-15, -8.8D-16, -1.2D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.625814 1 As s 3 -0.377325 1 As s - 5 0.370927 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.529131D-01 - MO Center= -4.3D-16, 3.5D-16, 6.0D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.740234 1 As pz 13 0.392111 1 As py - 11 -0.288559 1 As pz 17 -0.254174 1 As pz - 10 -0.152853 1 As py - - Vector 17 Occ=1.000000D+00 E=-2.529131D-01 - MO Center= 5.0D-16, 1.4D-16, 1.0D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.697286 1 As py 14 -0.384427 1 As pz - 10 -0.271817 1 As py 12 0.263620 1 As px - 16 -0.239427 1 As py - - Vector 18 Occ=1.000000D+00 E=-2.529131D-01 - MO Center= -7.3D-16, 3.3D-16, -5.4D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.795111 1 As px 9 -0.309951 1 As px - 15 -0.273017 1 As px 13 -0.252048 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.015539D-01 - MO Center= 5.1D-16, -3.3D-14, 7.0D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.286297 1 As py 13 1.117424 1 As py - 10 -0.304186 1 As py - - Vector 20 Occ=0.000000D+00 E= 2.015539D-01 - MO Center= 2.0D-15, -5.2D-17, -2.0D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.927346 1 As pz 15 0.891860 1 As px - 14 -0.805598 1 As pz 12 0.774771 1 As px - 11 0.219300 1 As pz 9 -0.210909 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.015539D-01 - MO Center= 2.1D-16, 1.8D-16, 1.4D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.927177 1 As px 17 0.891582 1 As pz - 12 0.805451 1 As px 14 0.774529 1 As pz - 9 -0.219260 1 As px 11 -0.210843 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.249894D-01 - MO Center= -1.6D-15, 3.3D-14, 1.0D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.191096 1 As s 4 -1.725532 1 As s - 24 -0.630103 1 As dxx 27 -0.630103 1 As dyy - 29 -0.630103 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 3.838108D-01 - MO Center= 3.1D-16, 3.5D-16, -9.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.860555 1 As dyz 27 0.833905 1 As dyy - 26 0.499498 1 As dxz 29 -0.500611 1 As dzz - 24 -0.333294 1 As dxx 22 -0.208172 1 As dyz - 21 -0.201726 1 As dyy 25 -0.155981 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 3.838108D-01 - MO Center= 3.3D-16, 6.5D-16, -4.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 -1.104407 1 As dyz 25 1.041748 1 As dxy - 27 0.452657 1 As dyy 29 -0.436435 1 As dzz - 22 0.267161 1 As dyz 19 -0.252004 1 As dxy - 26 -0.179843 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 3.838108D-01 - MO Center= 1.1D-15, -4.6D-16, -2.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.835318 1 As dxx 29 -0.709760 1 As dzz - 25 -0.689760 1 As dxy 26 0.375265 1 As dxz - 28 -0.278237 1 As dyz 18 -0.202068 1 As dxx - 23 0.171694 1 As dzz 19 0.166856 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 3.838108D-01 - MO Center= -7.0D-16, 2.6D-17, -5.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.229317 1 As dxy 28 0.789439 1 As dyz - 26 0.646487 1 As dxz 24 0.400792 1 As dxx - 27 -0.353927 1 As dyy 19 -0.297378 1 As dxy - 22 -0.190969 1 As dyz 20 -0.156388 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 3.838108D-01 - MO Center= 5.7D-16, -2.7D-16, 5.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.512600 1 As dxz 28 -0.683865 1 As dyz - 20 -0.365906 1 As dxz 29 0.309540 1 As dzz - 24 -0.270402 1 As dxx 25 -0.178918 1 As dxy - 22 0.165430 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.212085D+00 - MO Center= -2.6D-16, 1.9D-16, 3.6D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.368590 1 As s 24 -1.804775 1 As dxx - 27 -1.804775 1 As dyy 29 -1.804775 1 As dzz - 4 0.831777 1 As s 3 -0.624411 1 As s - 2 0.185224 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.833385D+01 - MO Center= -3.3D-17, -2.3D-17, 2.1D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.856304 1 As px 7 0.478780 1 As py - 8 -0.154931 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.186858D+00 - MO Center= -1.0D-16, -5.1D-17, -7.6D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.144892 1 As s 2 -0.486265 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.196386D+00 - MO Center= 2.3D-17, 8.7D-17, -1.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.749573 1 As py 9 0.659164 1 As px - 11 0.423568 1 As pz 7 0.299251 1 As py - 6 0.263157 1 As px 8 0.169100 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.196386D+00 - MO Center= -1.4D-16, -7.4D-17, -1.3D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.874690 1 As pz 9 -0.637411 1 As px - 8 0.349201 1 As pz 6 -0.254473 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.196386D+00 - MO Center= -1.8D-16, -1.3D-16, 5.8D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.780715 1 As py 9 -0.578771 1 As px - 11 -0.480910 1 As pz 7 0.311684 1 As py - 6 -0.231062 1 As px 8 -0.191993 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.720468D+00 - MO Center= 4.6D-17, 5.7D-17, -3.6D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.948196 1 As dxx 23 -0.725973 1 As dzz - 21 -0.222223 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-1.720468D+00 - MO Center= -8.2D-18, 1.2D-16, -1.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.714331 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.720468D+00 - MO Center= 5.0D-17, 7.0D-17, 6.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.961028 1 As dyy 23 -0.672587 1 As dzz - 18 -0.288440 1 As dxx - - Vector 13 Occ=1.000000D+00 E=-1.720468D+00 - MO Center= -1.3D-17, 2.9D-17, 3.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.299451 1 As dxz 19 1.112842 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.720468D+00 - MO Center= 5.4D-17, 1.7D-17, -1.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.305638 1 As dxy 20 -1.114303 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-5.383201D-01 - MO Center= -8.8D-16, -1.2D-15, -2.5D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.607400 1 As s 5 0.435870 1 As s - 3 -0.429224 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.297560D-01 - MO Center= -6.7D-16, 7.1D-16, -6.0D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.731639 1 As pz 17 -0.327236 1 As pz - 11 -0.292677 1 As pz 13 -0.248128 1 As py - - Vector 17 Occ=0.000000D+00 E=-1.297560D-01 - MO Center= -1.0D-16, 9.9D-15, -9.3D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.646498 1 As px 13 0.371405 1 As py - 15 -0.289155 1 As px 9 -0.258618 1 As px - 14 0.240100 1 As pz 16 -0.166116 1 As py - - Vector 18 Occ=0.000000D+00 E=-1.297560D-01 - MO Center= -1.9D-15, -1.1D-15, 6.2D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.643459 1 As py 12 -0.422970 1 As px - 16 -0.287796 1 As py 10 -0.257403 1 As py - 15 0.189179 1 As px 9 0.169201 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.398355D-01 - MO Center= -1.5D-14, -1.6D-14, 1.2D-14, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 2.929586 1 As s 4 -1.798470 1 As s - 24 -0.492808 1 As dxx 27 -0.492808 1 As dyy - 29 -0.492808 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.786712D-01 - MO Center= 5.7D-16, 1.9D-14, -5.3D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.223542 1 As py 13 1.113982 1 As py - 17 -0.343720 1 As pz 14 -0.312942 1 As pz - 10 -0.309467 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.786712D-01 - MO Center= 1.2D-16, -1.3D-15, -4.7D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.223594 1 As pz 14 1.114029 1 As pz - 16 0.343933 1 As py 13 0.313136 1 As py - 11 -0.309480 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.786712D-01 - MO Center= 1.5D-14, 5.8D-17, -1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.270849 1 As px 12 1.157053 1 As px - 9 -0.321432 1 As px - - Vector 23 Occ=0.000000D+00 E= 4.104197D-01 - MO Center= -9.9D-16, -8.1D-15, 4.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.846592 1 As dyy 29 -0.846401 1 As dzz - 28 -0.380127 1 As dyz 25 0.308675 1 As dxy - 21 -0.203262 1 As dyy 23 0.203216 1 As dzz - 26 -0.151600 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 4.104197D-01 - MO Center= 4.4D-15, -5.4D-16, 5.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.020780 1 As dxx 29 -0.513513 1 As dzz - 27 -0.507267 1 As dyy 18 -0.245084 1 As dxx - - Vector 25 Occ=0.000000D+00 E= 4.104197D-01 - MO Center= 1.1D-15, 4.4D-17, 1.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.760774 1 As dxz 20 -0.422752 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 4.104197D-01 - MO Center= -1.2D-15, -3.1D-15, -9.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.737426 1 As dxy 19 -0.417146 1 As dxy - 27 -0.165358 1 As dyy 29 0.158104 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 4.104197D-01 - MO Center= 1.6D-16, 1.7D-15, 2.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.726542 1 As dyz 22 -0.414533 1 As dyz - 29 -0.184375 1 As dzz 27 0.181437 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.226714D+00 - MO Center= 1.1D-17, 1.0D-16, 9.8D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.584179 1 As s 24 -1.846098 1 As dxx - 27 -1.846098 1 As dyy 29 -1.846098 1 As dzz - 4 0.695905 1 As s 3 -0.628307 1 As s - 2 0.173701 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 4 6 7 9 7 10 - overlap 1.000 1.000 0.885 0.664 0.744 1.000 0.715 0.740 0.638 0.962 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 15 16 16 18 20 22 - overlap 0.959 0.899 0.972 0.928 1.000 0.667 0.742 0.739 0.966 0.702 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 27 23 24 26 25 28 29 - overlap 0.711 0.997 0.624 0.727 0.828 0.715 0.850 0.997 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7503 (Exact = 3.7500) - - - Task times cpu: 8.1s wall: 8.1s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.56000000 Hartree-Fock Exchange - 1.00000000 M05-2X (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 846.9 - Time prior to 1st pass: 846.9 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.2906795268 -2.24D+03 1.62D-02 1.82D-01 848.1 - 6.59D-03 1.60D-01 - d= 0,ls=0.0,diis 2 -2235.3148825675 -2.42D-02 1.90D-03 1.36D-03 849.4 - 4.61D-03 1.68D-03 - d= 0,ls=0.0,diis 3 -2235.3159996534 -1.12D-03 7.94D-04 1.09D-04 850.6 - 4.81D-04 1.94D-04 - d= 0,ls=0.0,diis 4 -2235.3160726903 -7.30D-05 1.53D-04 5.14D-06 851.9 - 1.93D-04 4.95D-06 - d= 0,ls=0.0,diis 5 -2235.3160758668 -3.18D-06 4.87D-06 3.36D-09 853.1 - 1.22D-05 4.61D-08 - d= 0,ls=0.0,diis 6 -2235.3160758720 -5.25D-09 5.93D-07 1.35D-10 854.4 - 2.22D-06 6.83D-10 - - - Total DFT energy = -2235.316075872041 - One electron energy = -3111.839503158201 - Coulomb energy = 959.373081332010 - Exchange-Corr. energy = -82.849654045850 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000008351 - - Total iterative time = 7.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.902076D+01 - MO Center= 2.4D-17, 3.0D-17, -4.7D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.685195 1 As py 8 -0.645016 1 As pz - 6 0.316728 1 As px - - Vector 6 Occ=1.000000D+00 E=-7.336707D+00 - MO Center= 1.7D-18, -4.3D-17, -1.2D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.124039 1 As s 2 -0.489475 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.397680D+00 - MO Center= 1.1D-16, -4.1D-17, 1.5D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.039318 1 As pz 8 0.415634 1 As pz - 9 0.229387 1 As px 10 0.204881 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.397680D+00 - MO Center= -4.7D-18, -3.2D-16, -1.6D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.037581 1 As py 7 0.414939 1 As py - 11 -0.247081 1 As pz 9 0.192751 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.397680D+00 - MO Center= 2.0D-16, 2.9D-16, -8.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.041636 1 As px 6 0.416561 1 As px - 10 -0.237120 1 As py 11 -0.183155 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.888167D+00 - MO Center= 1.7D-17, 4.4D-17, -1.9D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.668765 1 As dyz 18 0.224755 1 As dxx - - Vector 11 Occ=1.000000D+00 E=-1.888167D+00 - MO Center= -1.4D-18, -1.5D-17, 1.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.699292 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.888167D+00 - MO Center= -1.2D-16, 1.3D-16, 8.4D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.939913 1 As dyy 18 -0.676803 1 As dxx - 22 0.318759 1 As dyz 23 -0.263110 1 As dzz - - Vector 13 Occ=1.000000D+00 E=-1.888167D+00 - MO Center= 4.6D-17, -2.4D-16, 5.5D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.712149 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.888167D+00 - MO Center= -2.5D-17, 5.1D-17, 5.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.944859 1 As dzz 18 -0.686758 1 As dxx - 21 -0.258101 1 As dyy 22 0.225479 1 As dyz - 20 0.194296 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-6.943160D-01 - MO Center= 4.2D-17, -7.4D-17, 1.1D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.632057 1 As s 5 0.417437 1 As s - 3 -0.411206 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.060311D-01 - MO Center= -2.2D-16, -2.0D-18, 4.5D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.839464 1 As py 10 -0.327860 1 As py - 16 -0.262599 1 As py 12 0.165311 1 As px - - Vector 17 Occ=1.000000D+00 E=-3.060311D-01 - MO Center= 7.5D-16, -1.6D-16, -1.2D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.730952 1 As pz 12 -0.431490 1 As px - 11 -0.285480 1 As pz 17 -0.228654 1 As pz - 9 0.168522 1 As px - - Vector 18 Occ=1.000000D+00 E=-3.060311D-01 - MO Center= -2.3D-16, 3.9D-17, -7.6D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.720741 1 As px 14 0.444677 1 As pz - 9 -0.281492 1 As px 15 -0.225460 1 As px - 11 -0.173672 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.336040D-01 - MO Center= -6.8D-14, -1.1D-14, -3.2D-17, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.078765 1 As s 4 -1.756235 1 As s - 24 -0.569493 1 As dxx 27 -0.569493 1 As dyy - 29 -0.569493 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.429470D-01 - MO Center= 4.6D-16, 1.4D-14, -2.1D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.289766 1 As py 13 1.103411 1 As py - 10 -0.300868 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.429470D-01 - MO Center= 6.6D-14, -1.6D-15, 6.8D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.283272 1 As px 12 1.097854 1 As px - 9 -0.299353 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.429470D-01 - MO Center= 5.5D-16, -1.5D-16, -5.5D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.283659 1 As pz 14 1.098186 1 As pz - 11 -0.299444 1 As pz - - Vector 23 Occ=0.000000D+00 E= 4.226999D-01 - MO Center= 1.9D-16, -2.4D-17, -7.6D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.013880 1 As dxx 27 -0.586518 1 As dyy - 29 -0.427362 1 As dzz 18 -0.244487 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 4.226999D-01 - MO Center= 2.3D-17, 2.4D-16, 2.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.926003 1 As dzz 27 -0.834157 1 As dyy - 23 -0.223297 1 As dzz 21 0.201149 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 4.226999D-01 - MO Center= 2.0D-16, 1.0D-17, 1.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.717591 1 As dxz 20 -0.414181 1 As dxz - 28 0.320300 1 As dyz 25 -0.255584 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 4.226999D-01 - MO Center= 1.6D-16, -3.8D-16, -2.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.373266 1 As dxy 28 -1.040928 1 As dyz - 26 0.397284 1 As dxz 19 -0.331150 1 As dxy - 22 0.251010 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 4.226999D-01 - MO Center= 6.9D-17, -3.2D-16, 1.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.389566 1 As dyz 25 1.083862 1 As dxy - 22 -0.335081 1 As dyz 19 -0.261363 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.267911D+00 - MO Center= 4.5D-16, 1.8D-16, 6.2D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.470352 1 As s 24 -1.830304 1 As dxx - 27 -1.830304 1 As dyy 29 -1.830304 1 As dzz - 4 0.779438 1 As s 3 -0.595516 1 As s - 2 0.186175 1 As s 18 -0.164455 1 As dxx - 21 -0.164455 1 As dyy 23 -0.164455 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.901227D+01 - MO Center= 9.4D-18, 3.7D-18, -1.1D-16, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.991215 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.326354D+00 - MO Center= -3.6D-17, 8.3D-17, -6.0D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.121990 1 As s 2 -0.489821 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.384325D+00 - MO Center= -3.6D-16, -1.1D-16, 2.0D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.033031 1 As px 6 0.413159 1 As px - 11 0.312314 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.384325D+00 - MO Center= -1.0D-16, -8.1D-17, 4.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.078297 1 As py 7 0.431263 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.384325D+00 - MO Center= -9.0D-17, -4.0D-17, 1.0D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.035624 1 As pz 8 0.414196 1 As pz - 9 -0.317522 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.878807D+00 - MO Center= 1.3D-18, 1.5D-17, -3.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.714246 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.878807D+00 - MO Center= 1.2D-16, -2.1D-18, -6.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.881484 1 As dxz 18 -0.739866 1 As dxx - 21 0.738044 1 As dyy - - Vector 12 Occ=1.000000D+00 E=-1.878807D+00 - MO Center= -8.6D-17, 1.1D-19, 2.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.462047 1 As dxz 21 -0.454853 1 As dyy - 18 0.411215 1 As dxx 19 0.222771 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.878807D+00 - MO Center= 2.6D-16, -2.9D-16, -1.5D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.962848 1 As dzz 18 -0.513238 1 As dxx - 21 -0.449610 1 As dyy 19 0.406149 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.878807D+00 - MO Center= -1.6D-16, 1.1D-16, -8.2D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.657066 1 As dxy 23 -0.241196 1 As dzz - 21 0.179657 1 As dyy 20 -0.164696 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-5.369546D-01 - MO Center= -4.2D-17, 6.1D-17, 1.1D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.651982 1 As s 4 0.535736 1 As s - 3 -0.428285 1 As s - - Vector 16 Occ=0.000000D+00 E=-7.955590D-02 - MO Center= 7.9D-16, 8.2D-16, -7.4D-16, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.539624 1 As py 16 -0.520960 1 As py - 10 -0.238268 1 As py 14 -0.207971 1 As pz - 17 0.200777 1 As pz - - Vector 17 Occ=0.000000D+00 E=-7.955590D-02 - MO Center= -2.5D-17, -2.9D-16, 1.3D-16, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.463038 1 As px 15 -0.447023 1 As px - 14 -0.321695 1 As pz 17 0.310569 1 As pz - 9 -0.204451 1 As px - - Vector 18 Occ=0.000000D+00 E=-7.955590D-02 - MO Center= -4.4D-16, -2.1D-16, -4.7D-16, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.433288 1 As pz 17 -0.418301 1 As pz - 12 0.346471 1 As px 15 -0.334488 1 As px - 11 -0.191315 1 As pz 13 0.163393 1 As py - 16 -0.157742 1 As py 9 -0.152982 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.943003D-01 - MO Center= -1.2D-15, -4.9D-15, -1.6D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.222332 1 As s 4 -1.744712 1 As s - 24 -0.664149 1 As dxx 27 -0.664149 1 As dyy - 29 -0.664149 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.853404D-01 - MO Center= 1.9D-15, 3.8D-15, -5.1D-16, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.133366 1 As py 16 1.064125 1 As py - 12 0.556380 1 As px 15 0.522389 1 As px - 10 -0.329468 1 As py 9 -0.161739 1 As px - 14 -0.155660 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.853404D-01 - MO Center= -8.9D-16, 5.3D-16, 7.0D-17, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.115416 1 As px 15 1.047272 1 As px - 13 -0.575885 1 As py 16 -0.540703 1 As py - 9 -0.324250 1 As px 14 -0.206176 1 As pz - 17 -0.193580 1 As pz 10 0.167409 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.853404D-01 - MO Center= 5.0D-16, 4.8D-17, 2.4D-15, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.245619 1 As pz 17 1.169521 1 As pz - 11 -0.362100 1 As pz 12 0.254154 1 As px - 15 0.238627 1 As px - - Vector 23 Occ=0.000000D+00 E= 5.199426D-01 - MO Center= -1.2D-16, -1.4D-16, 2.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.925767 1 As dxx 29 -0.694498 1 As dzz - 28 0.559454 1 As dyz 27 -0.231269 1 As dyy - 18 -0.215618 1 As dxx 23 0.161753 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 5.199426D-01 - MO Center= 7.2D-17, 6.3D-17, 1.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.302337 1 As dxz 28 0.872193 1 As dyz - 25 0.457082 1 As dxy 29 0.384406 1 As dzz - 20 -0.303323 1 As dxz 27 -0.265335 1 As dyy - 22 -0.203140 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 5.199426D-01 - MO Center= -1.1D-16, -2.3D-16, 7.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.129190 1 As dyz 26 -0.937185 1 As dxz - 25 -0.620670 1 As dxy 29 0.416417 1 As dzz - 27 -0.341993 1 As dyy 22 -0.262996 1 As dyz - 20 0.218277 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 5.199426D-01 - MO Center= -4.6D-16, 2.8D-17, -1.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.584697 1 As dxy 26 -0.728542 1 As dxz - 19 -0.369087 1 As dxy 28 0.290383 1 As dyz - 20 0.169682 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 5.199426D-01 - MO Center= 1.9D-16, 6.6D-17, 8.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.895886 1 As dyy 28 0.835056 1 As dyz - 29 -0.488969 1 As dzz 24 -0.406916 1 As dxx - 21 -0.208658 1 As dyy 22 -0.194490 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.322281D+00 - MO Center= 1.5D-16, 3.5D-16, -5.0D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.299758 1 As s 24 -1.796802 1 As dxx - 27 -1.796802 1 As dyy 29 -1.796802 1 As dzz - 4 0.856978 1 As s 3 -0.594900 1 As s - 2 0.190350 1 As s 18 -0.156907 1 As dxx - 21 -0.156907 1 As dyy 23 -0.156907 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 5 6 9 8 7 10 - overlap 1.000 1.000 0.959 0.720 0.692 1.000 0.862 0.953 0.846 0.986 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 14 13 15 16 17 18 19 20 - overlap 0.823 0.779 0.954 0.930 0.998 0.905 0.883 0.829 0.997 0.884 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 23 27 24 25 26 28 29 - overlap 0.847 0.928 0.856 0.753 0.752 0.776 0.703 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7542 (Exact = 3.7500) - - - Task times cpu: 8.1s wall: 8.1s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.27000000 Hartree-Fock Exchange - 1.00000000 M06 (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 855.0 - Time prior to 1st pass: 855.0 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.2642854701 -2.24D+03 1.80D-02 3.65D-02 856.4 - 5.49D-03 2.28D-02 - d= 0,ls=0.0,diis 2 -2235.2822592625 -1.80D-02 3.67D-03 2.41D-03 857.8 - 2.43D-03 1.97D-03 - d= 0,ls=0.0,diis 3 -2235.2835365757 -1.28D-03 8.58D-04 2.14D-04 859.1 - 6.21D-04 2.61D-04 - d= 0,ls=0.0,diis 4 -2235.2836422122 -1.06D-04 5.85D-05 9.51D-07 860.4 - 1.86D-04 2.54D-06 - d= 0,ls=0.0,diis 5 -2235.2836439160 -1.70D-06 2.17D-05 1.60D-08 861.7 - 7.21D-05 1.53D-07 - d= 0,ls=0.0,diis 6 -2235.2836440585 -1.42D-07 1.76D-06 2.39D-10 863.1 - 7.08D-06 1.17D-09 - - - Total DFT energy = -2235.283644058452 - One electron energy = -3111.599849450793 - Coulomb energy = 959.122426489431 - Exchange-Corr. energy = -82.806221097090 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000009891 - - Total iterative time = 8.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.842338D+01 - MO Center= 1.5D-18, -4.2D-17, 5.0D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.929797 1 As py 6 0.314133 1 As px - 8 -0.151519 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.210081D+00 - MO Center= -3.6D-17, -9.3D-17, -1.8D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.148071 1 As s 2 -0.487005 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.217324D+00 - MO Center= -1.2D-16, 1.0D-16, 1.2D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.830688 1 As pz 9 -0.587022 1 As px - 10 0.378229 1 As py 8 0.331847 1 As pz - 6 -0.234507 1 As px 7 0.151097 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.217324D+00 - MO Center= 3.8D-17, 9.9D-17, 7.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.909535 1 As px 11 0.570040 1 As pz - 6 0.363346 1 As px 8 0.227723 1 As pz - 10 0.159670 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.217324D+00 - MO Center= -1.0D-16, -1.9D-17, -8.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.004561 1 As py 11 -0.403369 1 As pz - 7 0.401307 1 As py 8 -0.161140 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.730192D+00 - MO Center= -1.2D-17, -2.1D-17, -2.5D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.985860 1 As dxx 21 -0.572154 1 As dyy - 23 -0.413707 1 As dzz - - Vector 11 Occ=1.000000D+00 E=-1.730192D+00 - MO Center= 1.1D-16, 1.2D-16, 1.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.248049 1 As dxz 22 1.172723 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.730192D+00 - MO Center= -6.5D-17, 5.9D-17, -7.8D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 -1.252356 1 As dyz 20 1.153032 1 As dxz - 19 0.197173 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.730192D+00 - MO Center= -5.4D-18, 3.0D-17, 6.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.898231 1 As dzz 21 -0.809687 1 As dyy - - Vector 14 Occ=1.000000D+00 E=-1.730192D+00 - MO Center= 1.4D-16, -1.0D-16, 1.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.702407 1 As dxy 20 -0.215495 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-6.033449D-01 - MO Center= -5.8D-16, 3.4D-16, -1.5D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.638424 1 As s 5 0.395156 1 As s - 3 -0.391420 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.497847D-01 - MO Center= -1.3D-15, -7.2D-16, 1.3D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.792910 1 As pz 11 -0.309381 1 As pz - 17 -0.276462 1 As pz 13 -0.260388 1 As py - - Vector 17 Occ=1.000000D+00 E=-2.497847D-01 - MO Center= 2.5D-16, 4.8D-16, -8.5D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.807795 1 As px 9 -0.315189 1 As px - 15 -0.281652 1 As px 13 -0.185977 1 As py - - Vector 18 Occ=1.000000D+00 E=-2.497847D-01 - MO Center= 5.8D-17, 4.2D-16, -1.3D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.772095 1 As py 10 -0.301260 1 As py - 16 -0.269205 1 As py 14 0.241690 1 As pz - 12 0.209703 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.892092D-01 - MO Center= 1.8D-15, -4.8D-16, 5.0D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.231545 1 As px 12 1.072625 1 As px - 9 -0.292466 1 As px 17 0.267580 1 As pz - 16 -0.255193 1 As py 14 0.233051 1 As pz - 13 -0.222263 1 As py - - Vector 20 Occ=0.000000D+00 E= 1.892092D-01 - MO Center= -1.1D-15, -5.2D-15, 1.1D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.223205 1 As py 13 1.065361 1 As py - 15 0.307771 1 As px 10 -0.290486 1 As py - 12 0.268056 1 As px 17 -0.249946 1 As pz - 14 -0.217693 1 As pz - - Vector 21 Occ=0.000000D+00 E= 1.892092D-01 - MO Center= -1.2D-14, 1.8D-14, 7.2D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.232621 1 As pz 14 1.073562 1 As pz - 16 0.303434 1 As py 11 -0.292722 1 As pz - 13 0.264279 1 As py 15 -0.204938 1 As px - 12 -0.178492 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.967840D-01 - MO Center= 1.1D-14, -1.2D-14, -7.2D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.171882 1 As s 4 -1.728063 1 As s - 24 -0.618922 1 As dxx 27 -0.618922 1 As dyy - 29 -0.618922 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 3.757112D-01 - MO Center= 3.1D-16, 4.3D-16, 5.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.298939 1 As dxz 25 0.650869 1 As dxy - 24 -0.528631 1 As dxx 28 0.422526 1 As dyz - 20 -0.314087 1 As dxz 27 0.278809 1 As dyy - 29 0.249822 1 As dzz 19 -0.157382 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 3.757112D-01 - MO Center= 6.6D-16, -7.3D-16, 8.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.541716 1 As dxy 26 -0.674315 1 As dxz - 28 -0.444807 1 As dyz 19 -0.372791 1 As dxy - 27 0.171125 1 As dyy 20 0.163051 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 3.757112D-01 - MO Center= 6.2D-16, 2.2D-17, 2.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.792745 1 As dxx 27 -0.741443 1 As dyy - 26 0.605964 1 As dxz 25 0.545812 1 As dxy - 28 0.319158 1 As dyz 18 -0.191688 1 As dxx - 21 0.179283 1 As dyy - - Vector 26 Occ=0.000000D+00 E= 3.757112D-01 - MO Center= 1.4D-16, 4.9D-18, -2.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.960320 1 As dzz 27 -0.618461 1 As dyy - 28 -0.466827 1 As dyz 24 -0.341859 1 As dxx - 26 -0.255085 1 As dxz 23 -0.232208 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 3.757112D-01 - MO Center= -3.9D-17, 9.6D-17, 3.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.559623 1 As dyz 26 -0.744573 1 As dxz - 22 -0.377121 1 As dyz 29 0.190700 1 As dzz - 20 0.180040 1 As dxz 25 0.166483 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.175495D+00 - MO Center= 1.9D-16, 1.6D-16, -4.8D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.380581 1 As s 24 -1.806505 1 As dxx - 27 -1.806505 1 As dyy 29 -1.806505 1 As dzz - 4 0.808157 1 As s 3 -0.636454 1 As s - 2 0.181503 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.841708D+01 - MO Center= 4.4D-17, 9.5D-17, 1.1D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.869344 1 As py 6 0.474846 1 As px - - Vector 6 Occ=1.000000D+00 E=-7.204397D+00 - MO Center= -5.8D-17, 6.7D-18, -1.3D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.147622 1 As s 2 -0.486647 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.209305D+00 - MO Center= 1.2D-16, -1.1D-17, -8.5D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.989249 1 As px 11 -0.402511 1 As pz - 6 0.395255 1 As px 10 -0.188727 1 As py - 8 -0.160824 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.209305D+00 - MO Center= -4.6D-18, 8.0D-18, -4.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.849174 1 As pz 10 -0.636334 1 As py - 8 0.339288 1 As pz 7 -0.254248 1 As py - 9 0.224118 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.209305D+00 - MO Center= -6.6D-18, -3.6D-17, 9.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.857734 1 As py 11 0.541419 1 As pz - 9 0.383933 1 As px 7 0.342708 1 As py - 8 0.216325 1 As pz 6 0.153401 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.721894D+00 - MO Center= 4.9D-17, 5.3D-18, 8.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.584367 1 As dxz 18 0.363138 1 As dxx - 23 -0.247603 1 As dzz 22 0.176373 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.721894D+00 - MO Center= -9.1D-17, 3.9D-17, -6.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.908510 1 As dxx 20 -0.644235 1 As dxz - 23 -0.510949 1 As dzz 21 -0.397561 1 As dyy - 19 -0.197440 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.721894D+00 - MO Center= 3.4D-18, -8.4D-17, -5.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.584922 1 As dyz 19 -0.604302 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.721894D+00 - MO Center= 1.1D-17, 6.3D-17, 7.2D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.562323 1 As dxy 22 0.631632 1 As dyz - 23 -0.171250 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.721894D+00 - MO Center= 8.9D-19, -3.7D-18, 8.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.892253 1 As dyy 23 -0.782192 1 As dzz - 19 -0.330691 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-5.208753D-01 - MO Center= -5.1D-16, 6.4D-16, -2.7D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.624680 1 As s 3 -0.431340 1 As s - 5 0.412232 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.132935D-01 - MO Center= -4.0D-16, -2.3D-17, 1.3D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.738074 1 As pz 17 -0.330941 1 As pz - 11 -0.294870 1 As pz 13 -0.216940 1 As py - - Vector 17 Occ=0.000000D+00 E=-1.132935D-01 - MO Center= 1.8D-16, 1.2D-16, -3.5D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.729507 1 As px 15 -0.327100 1 As px - 9 -0.291448 1 As px 13 -0.276992 1 As py - - Vector 18 Occ=0.000000D+00 E=-1.132935D-01 - MO Center= -6.6D-16, -1.9D-16, -9.3D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.699194 1 As py 16 -0.313508 1 As py - 10 -0.279337 1 As py 14 0.253280 1 As pz - 12 0.244206 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.673835D-01 - MO Center= 3.3D-13, 5.8D-13, -1.9D-14, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 2.913291 1 As s 4 -1.792515 1 As s - 24 -0.482717 1 As dxx 27 -0.482717 1 As dyy - 29 -0.482717 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.684515D-01 - MO Center= -3.4D-13, -4.4D-14, 1.4D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.164342 1 As px 12 1.060576 1 As px - 17 -0.487247 1 As pz 14 -0.443824 1 As pz - 9 -0.294391 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.684515D-01 - MO Center= 1.1D-13, -2.3D-13, 1.9D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.925089 1 As py 13 0.842646 1 As py - 17 -0.755539 1 As pz 14 -0.688206 1 As pz - 15 -0.434220 1 As px 12 -0.395523 1 As px - 10 -0.233899 1 As py 11 0.191030 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.684515D-01 - MO Center= -9.4D-14, -3.0D-13, -3.2D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.898291 1 As pz 16 0.858668 1 As py - 14 0.818236 1 As pz 13 0.782144 1 As py - 15 0.266341 1 As px 12 0.242605 1 As px - 11 -0.227123 1 As pz 10 -0.217105 1 As py - - Vector 23 Occ=0.000000D+00 E= 4.197791D-01 - MO Center= 8.1D-16, -1.9D-17, 4.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.996024 1 As dxx 27 -0.590361 1 As dyy - 29 -0.405662 1 As dzz 18 -0.237688 1 As dxx - 26 -0.209760 1 As dxz 25 0.207381 1 As dxy - 28 -0.178867 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 4.197791D-01 - MO Center= 2.3D-16, -1.8D-16, -4.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.702382 1 As dxy 26 0.423137 1 As dxz - 19 -0.406252 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 4.197791D-01 - MO Center= 8.0D-17, -4.0D-16, 2.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.663497 1 As dyz 26 -0.556426 1 As dxz - 22 -0.396972 1 As dyz 25 0.195086 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 4.197791D-01 - MO Center= -9.8D-17, -1.8D-16, 6.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.182064 1 As dxz 29 -0.684066 1 As dzz - 27 0.490169 1 As dyy 28 0.466933 1 As dyz - 20 -0.282084 1 As dxz 24 0.193897 1 As dxx - 23 0.163244 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 4.197791D-01 - MO Center= 3.7D-16, 4.7D-17, 5.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.095159 1 As dxz 27 -0.670257 1 As dyy - 29 0.629163 1 As dzz 25 -0.357416 1 As dxy - 28 0.329584 1 As dyz 20 -0.261346 1 As dxz - 21 0.159948 1 As dyy 23 -0.150142 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.202765D+00 - MO Center= -2.7D-16, 1.1D-16, 4.0D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.607027 1 As s 24 -1.853106 1 As dxx - 27 -1.853106 1 As dyy 29 -1.853106 1 As dzz - 4 0.692575 1 As s 3 -0.605704 1 As s - 2 0.175289 1 As s 18 -0.159956 1 As dxx - 21 -0.159956 1 As dyy 23 -0.159956 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 7 9 8 11 - overlap 1.000 1.000 0.896 0.914 0.982 1.000 0.838 0.675 0.820 0.883 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 14 13 15 16 17 18 20 21 - overlap 0.726 0.732 0.954 0.925 1.000 0.970 0.968 0.996 0.774 0.725 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 23 24 23 26 25 28 29 - overlap 0.803 0.997 0.575 0.746 0.775 0.824 0.975 0.997 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7501 (Exact = 3.7500) - - - Task times cpu: 8.7s wall: 8.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-L (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 863.7 - Time prior to 1st pass: 863.7 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.2207493948 -2.24D+03 1.85D-02 4.35D-02 865.1 - 6.24D-03 3.02D-02 - d= 0,ls=0.0,diis 2 -2235.2402974011 -1.95D-02 3.46D-03 2.08D-03 866.6 - 4.97D-03 2.49D-03 - d= 0,ls=0.0,diis 3 -2235.2418139401 -1.52D-03 1.09D-03 4.09D-04 868.0 - 1.15D-03 6.68D-04 - d= 0,ls=0.0,diis 4 -2235.2420542354 -2.40D-04 1.14D-04 1.66D-06 869.4 - 6.04D-04 1.19D-05 - d= 0,ls=0.0,diis 5 -2235.2420601602 -5.92D-06 2.39D-05 6.98D-08 870.8 - 1.34D-04 4.13D-07 - d= 0,ls=0.0,diis 6 -2235.2420603719 -2.12D-07 6.34D-07 1.28D-10 872.2 - 1.76D-06 1.50D-09 - - - Total DFT energy = -2235.242060371931 - One electron energy = -3111.517562258773 - Coulomb energy = 959.040213844518 - Exchange-Corr. energy = -82.764711957676 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000009125 - - Total iterative time = 8.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.803141D+01 - MO Center= -6.4D-17, -2.0D-17, -5.1D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.743234 1 As px 8 0.561154 1 As pz - 7 0.344293 1 As py - - Vector 6 Occ=1.000000D+00 E=-7.074534D+00 - MO Center= -1.1D-16, -6.9D-17, -2.7D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.158419 1 As s 2 -0.486347 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.077191D+00 - MO Center= -1.3D-16, 5.9D-19, -1.9D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.867119 1 As py 9 -0.646354 1 As px - 7 0.346685 1 As py 6 -0.258421 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.077191D+00 - MO Center= 2.1D-16, -1.5D-17, 1.3D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.743107 1 As px 11 0.617873 1 As pz - 10 0.492961 1 As py 6 0.297104 1 As px - 8 0.247034 1 As pz 7 0.197092 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.077191D+00 - MO Center= -1.5D-16, -1.7D-17, 3.4D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.887638 1 As pz 9 -0.454977 1 As px - 10 -0.426710 1 As py 8 0.354889 1 As pz - 6 -0.181905 1 As px 7 -0.170604 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.606254D+00 - MO Center= -6.3D-18, 2.2D-18, -3.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.902862 1 As dxx 23 -0.798727 1 As dzz - - Vector 11 Occ=1.000000D+00 E=-1.606254D+00 - MO Center= 7.4D-17, 4.6D-17, -9.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.901689 1 As dyy 19 0.575359 1 As dxy - 23 -0.546614 1 As dzz 18 -0.355075 1 As dxx - 22 -0.309089 1 As dyz 20 0.200566 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.606254D+00 - MO Center= 5.8D-17, -6.9D-19, 6.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.488387 1 As dyz 19 0.721040 1 As dxy - 20 0.454494 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.606254D+00 - MO Center= -1.2D-16, 1.3D-16, -1.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.260456 1 As dxy 22 -0.782919 1 As dyz - 20 0.520838 1 As dxz 21 -0.395633 1 As dyy - 23 0.201613 1 As dzz 18 0.194020 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.606254D+00 - MO Center= -3.9D-17, 8.8D-17, -1.8D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.553069 1 As dxz 19 -0.709036 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-5.600474D-01 - MO Center= -6.1D-17, 7.9D-16, -2.9D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.635267 1 As s 5 0.427917 1 As s - 3 -0.408601 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.186629D-01 - MO Center= 5.0D-16, 7.7D-16, -7.2D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.654829 1 As py 12 0.504606 1 As px - 10 -0.255200 1 As py 16 -0.216708 1 As py - 9 -0.196655 1 As px 14 0.178557 1 As pz - 15 -0.166994 1 As px - - Vector 17 Occ=1.000000D+00 E=-2.186629D-01 - MO Center= 3.7D-16, 1.9D-16, -2.2D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.678635 1 As px 13 -0.490592 1 As py - 9 -0.264478 1 As px 15 -0.224587 1 As px - 10 0.191194 1 As py 16 0.162356 1 As py - - Vector 18 Occ=1.000000D+00 E=-2.186629D-01 - MO Center= -9.1D-17, -4.2D-16, 1.9D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.818135 1 As pz 11 -0.318843 1 As pz - 17 -0.270753 1 As pz 13 -0.214076 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.779973D-01 - MO Center= -7.4D-15, 1.9D-14, -3.8D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.060311 1 As s 4 -1.756420 1 As s - 24 -0.560223 1 As dxx 27 -0.560223 1 As dyy - 29 -0.560223 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.103256D-01 - MO Center= -4.5D-15, -8.6D-15, -1.3D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.142109 1 As py 13 0.986093 1 As py - 15 0.580923 1 As px 12 0.501567 1 As px - 10 -0.268352 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.103256D-01 - MO Center= -1.3D-14, 4.5D-15, 1.9D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.034586 1 As pz 14 0.893258 1 As pz - 15 -0.726811 1 As px 12 -0.627526 1 As px - 16 0.247753 1 As py 11 -0.243088 1 As pz - 13 0.213910 1 As py 9 0.170773 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.103256D-01 - MO Center= 2.4D-14, -1.5D-14, 2.1D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.891223 1 As px 12 0.769479 1 As px - 17 0.755988 1 As pz 14 0.652718 1 As pz - 16 -0.542410 1 As py 13 -0.468315 1 As py - 9 -0.209403 1 As px 11 -0.177628 1 As pz - - Vector 23 Occ=0.000000D+00 E= 3.581911D-01 - MO Center= -7.3D-16, 2.6D-16, 1.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.732328 1 As dxy 19 -0.427202 1 As dxy - 28 -0.308256 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 3.581911D-01 - MO Center= 1.7D-16, 1.1D-16, 1.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.453239 1 As dyz 26 0.976716 1 As dxz - 22 -0.358377 1 As dyz 20 -0.240863 1 As dxz - 25 0.237556 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 3.581911D-01 - MO Center= 2.1D-16, -5.2D-17, 5.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.965909 1 As dxx 27 -0.751117 1 As dyy - 18 -0.238198 1 As dxx 29 -0.214792 1 As dzz - 21 0.185229 1 As dyy 25 0.151937 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 3.581911D-01 - MO Center= 4.4D-16, -6.8D-16, 1.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.995698 1 As dzz 27 -0.687380 1 As dyy - 24 -0.308318 1 As dxx 23 -0.245544 1 As dzz - 21 0.169511 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 3.581911D-01 - MO Center= 2.0D-16, -2.9D-16, 1.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.468845 1 As dxz 28 -0.956643 1 As dyz - 20 -0.362225 1 As dxz 22 0.235913 1 As dyz - 25 -0.200717 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.201161D+00 - MO Center= 1.0D-16, -2.3D-16, -1.9D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.475355 1 As s 24 -1.824374 1 As dxx - 27 -1.824374 1 As dyy 29 -1.824374 1 As dzz - 4 0.744861 1 As s 3 -0.642910 1 As s - 2 0.174904 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.802632D+01 - MO Center= 7.8D-18, -4.4D-17, 7.4D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.992650 1 As py - - Vector 6 Occ=1.000000D+00 E=-7.068582D+00 - MO Center= 6.9D-17, 5.7D-17, -1.9D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.157813 1 As s 2 -0.486581 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.069782D+00 - MO Center= -2.4D-16, -1.2D-17, -5.5D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.062240 1 As px 6 0.424626 1 As px - 10 0.223155 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.069782D+00 - MO Center= -2.3D-18, 2.8D-16, 8.8D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.901532 1 As pz 10 0.588292 1 As py - 8 0.360384 1 As pz 7 0.235168 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.069782D+00 - MO Center= -6.0D-17, -1.9D-16, 7.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.884677 1 As py 11 -0.604475 1 As pz - 7 0.353646 1 As py 8 -0.241637 1 As pz - 9 -0.174630 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.594512D+00 - MO Center= 1.0D-17, 6.3D-18, -8.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.929856 1 As dxx 23 -0.760110 1 As dzz - 21 -0.169746 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-1.594512D+00 - MO Center= 1.5D-17, -1.7D-17, -3.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.449617 1 As dyz 20 -0.906696 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.594512D+00 - MO Center= -5.8D-17, -7.0D-17, 5.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.316712 1 As dxy 20 -0.938393 1 As dxz - 22 -0.529152 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.594512D+00 - MO Center= 1.1D-17, 5.2D-17, 4.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.096132 1 As dxy 20 1.061414 1 As dxz - 22 0.754930 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-1.594512D+00 - MO Center= 4.2D-17, -1.3D-17, 1.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.955746 1 As dyy 23 -0.625407 1 As dzz - 20 -0.352196 1 As dxz 18 -0.330339 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-4.589664D-01 - MO Center= -2.4D-16, 5.1D-16, -3.5D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.637419 1 As s 4 0.550310 1 As s - 3 -0.453505 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.343110D-01 - MO Center= -1.1D-15, -5.8D-16, -1.1D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.512460 1 As px 13 0.481866 1 As py - 15 -0.295872 1 As px 16 -0.278209 1 As py - 9 -0.208689 1 As px 10 -0.196230 1 As py - 14 -0.160409 1 As pz - - Vector 17 Occ=0.000000D+00 E=-1.343110D-01 - MO Center= -6.8D-16, 9.3D-16, -8.3D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.526845 1 As py 12 -0.409512 1 As px - 16 -0.304178 1 As py 14 0.274364 1 As pz - 15 0.236435 1 As px 10 -0.214547 1 As py - 9 0.166765 1 As px 17 -0.158406 1 As pz - - Vector 18 Occ=0.000000D+00 E=-1.343110D-01 - MO Center= 9.0D-16, -2.2D-16, 1.2D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.647716 1 As pz 17 -0.373963 1 As pz - 12 0.300377 1 As px 11 -0.263769 1 As pz - 15 -0.173424 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.032981D-01 - MO Center= 4.4D-15, 1.6D-14, -1.4D-14, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.055178 1 As s 4 -1.772814 1 As s - 24 -0.572307 1 As dxx 27 -0.572307 1 As dyy - 29 -0.572307 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.557971D-01 - MO Center= -4.6D-16, -1.6D-14, 1.3D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.974280 1 As py 13 0.932080 1 As py - 17 -0.784078 1 As pz 14 -0.750117 1 As pz - 10 -0.261126 1 As py 11 0.210148 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.557971D-01 - MO Center= -1.6D-15, -8.4D-16, -1.1D-15, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.954848 1 As px 12 0.913490 1 As px - 17 0.643072 1 As pz 14 0.615218 1 As pz - 16 0.489434 1 As py 13 0.468235 1 As py - 9 -0.255918 1 As px 11 -0.172356 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.557971D-01 - MO Center= -1.9D-15, 1.4D-15, 1.7D-15, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.807629 1 As px 12 0.772648 1 As px - 17 -0.732463 1 As pz 14 -0.700737 1 As pz - 16 -0.613233 1 As py 13 -0.586672 1 As py - 9 -0.216461 1 As px 11 0.196314 1 As pz - 10 0.164359 1 As py - - Vector 23 Occ=0.000000D+00 E= 4.629403D-01 - MO Center= 9.3D-16, -1.5D-16, 6.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.452126 1 As dxy 28 0.529300 1 As dyz - 29 0.413513 1 As dzz 27 -0.378485 1 As dyy - 19 -0.346825 1 As dxy 26 0.330890 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 4.629403D-01 - MO Center= -2.9D-16, -1.2D-17, 8.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.651913 1 As dyz 25 -0.598899 1 As dxy - 22 -0.394542 1 As dyz 26 -0.188901 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 4.629403D-01 - MO Center= 8.2D-16, -5.6D-16, 1.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.012933 1 As dxz 25 -0.798692 1 As dxy - 29 0.614939 1 As dzz 27 -0.571860 1 As dyy - 20 -0.241928 1 As dxz 28 -0.226406 1 As dyz - 19 0.190759 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 4.629403D-01 - MO Center= -8.8D-16, -9.2D-17, 1.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.363062 1 As dxz 27 0.613240 1 As dyy - 29 -0.422984 1 As dzz 20 -0.325553 1 As dxz - 28 0.260109 1 As dyz 24 -0.190257 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 4.629403D-01 - MO Center= 4.4D-16, 3.2D-17, 5.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.001819 1 As dxx 29 -0.560421 1 As dzz - 27 -0.441397 1 As dyy 26 0.316411 1 As dxz - 18 -0.239274 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.236120D+00 - MO Center= 5.7D-18, -2.6D-16, 2.5D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.459313 1 As s 24 -1.827907 1 As dxx - 27 -1.827907 1 As dyy 29 -1.827907 1 As dzz - 4 0.756559 1 As s 3 -0.597582 1 As s - 2 0.177222 1 As s 18 -0.154834 1 As dxx - 21 -0.154834 1 As dyy 23 -0.154834 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 9 7 9 10 - overlap 1.000 1.000 0.959 0.930 0.924 1.000 0.703 0.774 0.709 0.992 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 14 13 12 12 15 16 17 18 19 21 - overlap 0.881 0.810 0.593 0.788 0.999 0.889 0.927 0.894 0.999 0.740 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 20 23 24 27 25 26 28 29 - overlap 0.923 0.676 0.763 0.663 0.922 0.677 0.585 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7531 (Exact = 3.7500) - - - Task times cpu: 9.2s wall: 9.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.54000000 Hartree-Fock Exchange - 1.00000000 M06-2X (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 872.9 - Time prior to 1st pass: 872.9 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.3668113052 -2.24D+03 1.58D-02 1.94D-01 874.3 - 6.17D-03 1.74D-01 - d= 0,ls=0.0,diis 2 -2235.3879063096 -2.11D-02 1.81D-03 1.98D-03 875.7 - 4.67D-03 1.87D-03 - d= 0,ls=0.0,diis 3 -2235.3889683990 -1.06D-03 9.21D-04 1.62D-04 877.1 - 8.55D-04 1.97D-04 - d= 0,ls=0.0,diis 4 -2235.3890728444 -1.04D-04 1.43D-04 5.63D-06 878.5 - 1.92D-04 4.98D-06 - d= 0,ls=0.0,diis 5 -2235.3890763831 -3.54D-06 1.31D-06 8.02D-10 879.9 - 5.73D-06 1.03D-08 - d= 0,ls=0.0,diis 6 -2235.3890763861 -2.99D-09 7.32D-07 3.74D-11 881.3 - 8.31D-07 1.56D-10 - - - Total DFT energy = -2235.389076386100 - One electron energy = -3112.066523874693 - Coulomb energy = 959.616795419180 - Exchange-Corr. energy = -82.939347930587 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000008911 - - Total iterative time = 8.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.902087D+01 - MO Center= 1.6D-17, 2.4D-17, -6.3D-20, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.711140 1 As px 8 -0.519556 1 As pz - 7 0.458567 1 As py - - Vector 6 Occ=1.000000D+00 E=-7.349429D+00 - MO Center= -1.4D-17, 3.8D-17, -4.9D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.134278 1 As s 2 -0.488797 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.401489D+00 - MO Center= -1.3D-16, -9.2D-17, 4.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.908285 1 As pz 10 0.567686 1 As py - 8 0.363110 1 As pz 7 0.226947 1 As py - 9 0.170144 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.401489D+00 - MO Center= -2.2D-17, -1.1D-16, -8.8D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.862645 1 As py 11 -0.592478 1 As pz - 7 0.344864 1 As py 9 0.284628 1 As px - 8 -0.236858 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.401489D+00 - MO Center= 3.3D-16, 1.1D-16, -1.1D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.032587 1 As px 6 0.412803 1 As px - 10 -0.331324 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.881723D+00 - MO Center= -3.2D-17, -1.2D-16, 1.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.679837 1 As dyz 19 -0.321041 1 As dxy - 20 0.165519 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.881723D+00 - MO Center= 1.3D-16, 2.4D-17, -7.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.652146 1 As dxz 21 0.218039 1 As dyy - 19 0.211765 1 As dxy 18 -0.179519 1 As dxx - - Vector 12 Occ=1.000000D+00 E=-1.881723D+00 - MO Center= 3.4D-17, 1.1D-16, 8.6D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.786683 1 As dxy 21 0.771202 1 As dyy - 18 -0.669041 1 As dxx 20 -0.440628 1 As dxz - 22 0.184120 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.881723D+00 - MO Center= 1.7D-16, -2.0D-16, 4.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.476931 1 As dxy 21 -0.423035 1 As dyy - 18 0.406495 1 As dxx 22 0.284920 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-1.881723D+00 - MO Center= -7.5D-17, 2.7D-17, 1.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.985881 1 As dzz 18 -0.582258 1 As dxx - 21 -0.403623 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-6.787048D-01 - MO Center= -7.1D-18, 6.6D-16, -5.4D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.635846 1 As s 5 0.432892 1 As s - 3 -0.409786 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.972289D-01 - MO Center= -1.3D-16, -2.4D-17, 3.4D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.791278 1 As pz 11 -0.308616 1 As pz - 13 -0.289474 1 As py 17 -0.257947 1 As pz - - Vector 17 Occ=1.000000D+00 E=-2.972289D-01 - MO Center= -1.2D-18, 1.9D-16, 2.3D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.717092 1 As px 13 -0.447901 1 As py - 9 -0.279682 1 As px 15 -0.233764 1 As px - 10 0.174691 1 As py - - Vector 18 Occ=1.000000D+00 E=-2.972289D-01 - MO Center= -1.9D-16, -1.8D-16, 3.4D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.660058 1 As py 12 0.442374 1 As px - 14 0.297852 1 As pz 10 -0.257437 1 As py - 16 -0.215171 1 As py 9 -0.172536 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.202734D-01 - MO Center= 4.2D-15, -3.7D-15, 7.2D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.072189 1 As s 4 -1.759065 1 As s - 24 -0.565864 1 As dxx 27 -0.565864 1 As dyy - 29 -0.565864 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.393776D-01 - MO Center= -2.3D-15, -4.7D-16, -7.0D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.224407 1 As pz 14 1.054532 1 As pz - 15 0.393451 1 As px 12 0.338864 1 As px - 11 -0.287372 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.393776D-01 - MO Center= 4.9D-16, 3.7D-15, -3.1D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.257161 1 As py 13 1.082742 1 As py - 10 -0.295059 1 As py 15 0.232262 1 As px - 12 0.200038 1 As px 17 -0.165612 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.393776D-01 - MO Center= -2.5D-15, 4.8D-16, 6.4D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.205437 1 As px 12 1.038194 1 As px - 17 -0.367733 1 As pz 14 -0.316714 1 As pz - 9 -0.282919 1 As px 16 -0.271149 1 As py - 13 -0.233530 1 As py - - Vector 23 Occ=0.000000D+00 E= 4.204831D-01 - MO Center= 1.2D-16, -2.2D-16, -1.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -0.802676 1 As dzz 27 0.772095 1 As dyy - 25 -0.633429 1 As dxy 28 0.494901 1 As dyz - 23 0.192665 1 As dzz 21 -0.185325 1 As dyy - 19 0.152041 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 4.204831D-01 - MO Center= 1.1D-16, 2.9D-16, -1.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.588628 1 As dxy 19 -0.381316 1 As dxy - 29 -0.366312 1 As dzz 27 0.333166 1 As dyy - 26 -0.266056 1 As dxz 28 -0.204719 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 4.204831D-01 - MO Center= 5.9D-17, -4.0D-17, -8.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.020189 1 As dxx 27 -0.543272 1 As dyy - 29 -0.476917 1 As dzz 18 -0.244874 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 4.204831D-01 - MO Center= -2.0D-16, -6.1D-17, -1.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.625492 1 As dxz 28 0.595538 1 As dyz - 20 -0.390164 1 As dxz 25 0.361737 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 4.204831D-01 - MO Center= 3.8D-18, -1.3D-16, -7.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.576943 1 As dyz 26 -0.644866 1 As dxz - 22 -0.378511 1 As dyz 25 0.267748 1 As dxy - 27 -0.200767 1 As dyy 29 0.192291 1 As dzz - 20 0.154786 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.266837D+00 - MO Center= -8.5D-19, 4.6D-17, -7.3D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.470094 1 As s 24 -1.828529 1 As dxx - 27 -1.828529 1 As dyy 29 -1.828529 1 As dzz - 4 0.767449 1 As s 3 -0.609374 1 As s - 2 0.182971 1 As s 18 -0.155507 1 As dxx - 21 -0.155507 1 As dyy 23 -0.155507 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.901349D+01 - MO Center= -3.0D-17, 1.4D-17, -7.1D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.795178 1 As pz 7 -0.510653 1 As py - 6 0.304649 1 As px - - Vector 6 Occ=1.000000D+00 E=-7.340843D+00 - MO Center= -1.0D-16, 6.3D-17, -8.2D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.132775 1 As s 2 -0.489184 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.390230D+00 - MO Center= 1.3D-16, -2.0D-16, 6.0D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.870938 1 As pz 9 -0.544787 1 As px - 8 0.348186 1 As pz 10 0.349662 1 As py - 6 -0.217796 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.390230D+00 - MO Center= 1.4D-16, -2.0D-16, 1.4D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.987059 1 As py 11 -0.444307 1 As pz - 7 0.394609 1 As py 8 -0.177626 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.390230D+00 - MO Center= -2.4D-18, 3.9D-17, 7.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.935362 1 As px 11 0.470795 1 As pz - 6 0.373942 1 As px 10 0.284674 1 As py - 8 0.188216 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.871866D+00 - MO Center= 1.6D-17, -2.9D-18, -1.5D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.711237 1 As dyz 19 -0.172136 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.871866D+00 - MO Center= -5.5D-17, 1.2D-18, -1.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.686210 1 As dxz 19 -0.320099 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.871866D+00 - MO Center= -1.2D-16, -1.9D-16, -1.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.339051 1 As dxy 18 -0.544910 1 As dxx - 21 0.519790 1 As dyy 20 0.184183 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.871866D+00 - MO Center= 2.2D-17, 2.0D-16, 4.1D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.020717 1 As dxy 18 0.675398 1 As dxx - 21 -0.671287 1 As dyy 20 0.296418 1 As dxz - 22 0.159653 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-1.871866D+00 - MO Center= -2.3D-17, 7.3D-17, -1.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.993773 1 As dzz 21 -0.510474 1 As dyy - 18 -0.483298 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-4.879619D-01 - MO Center= 5.6D-17, 2.7D-16, 3.5D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.634087 1 As s 4 0.539440 1 As s - 3 -0.424153 1 As s - - Vector 16 Occ=0.000000D+00 E=-7.102158D-02 - MO Center= 2.2D-17, -3.6D-16, -1.4D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.606508 1 As py 13 -0.370547 1 As py - 17 0.284375 1 As pz 15 0.185267 1 As px - 10 0.181898 1 As py 14 -0.173739 1 As pz - - Vector 17 Occ=0.000000D+00 E=-7.102158D-02 - MO Center= 8.0D-18, 3.0D-17, 3.6D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.618667 1 As pz 14 -0.377975 1 As pz - 16 -0.309944 1 As py 13 0.189361 1 As py - 11 0.185544 1 As pz - - Vector 18 Occ=0.000000D+00 E=-7.102158D-02 - MO Center= -1.6D-16, 6.9D-17, -6.1D-17, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.666701 1 As px 12 -0.407322 1 As px - 9 0.199950 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.526263D-01 - MO Center= 3.4D-15, 9.6D-16, -1.8D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.328201 1 As s 4 -1.718249 1 As s - 24 -0.720773 1 As dxx 27 -0.720773 1 As dyy - 29 -0.720773 1 As dzz 3 -0.156484 1 As s - - Vector 20 Occ=0.000000D+00 E= 2.298364D-01 - MO Center= 7.7D-17, 3.7D-16, 6.1D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.253290 1 As pz 17 1.054721 1 As pz - 11 -0.372099 1 As pz 12 0.320808 1 As px - 13 -0.314335 1 As py 15 0.269980 1 As px - 16 -0.264532 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.298364D-01 - MO Center= -3.4D-15, 2.7D-16, 7.2D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.277893 1 As px 15 1.075426 1 As px - 9 -0.379403 1 As px 14 -0.355656 1 As pz - 17 -0.299306 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.298364D-01 - MO Center= -9.2D-17, -1.1D-15, -2.0D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.288679 1 As py 16 1.084503 1 As py - 10 -0.382606 1 As py 14 0.274287 1 As pz - 17 0.230829 1 As pz 12 0.191130 1 As px - 15 0.160848 1 As px - - Vector 23 Occ=0.000000D+00 E= 4.923746D-01 - MO Center= -1.8D-18, -3.5D-16, 4.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.880718 1 As dyz 29 -0.783711 1 As dzz - 27 0.733291 1 As dyy 22 -0.201551 1 As dyz - 25 0.198925 1 As dxy 23 0.179351 1 As dzz - 21 -0.167812 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 4.923746D-01 - MO Center= 2.8D-16, 1.6D-17, -1.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.657255 1 As dxy 19 -0.379260 1 As dxy - 28 -0.335444 1 As dyz 24 -0.301067 1 As dxx - 27 0.153990 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 4.923746D-01 - MO Center= -1.9D-16, -2.6D-16, -3.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.300891 1 As dyz 27 -0.626820 1 As dyy - 25 0.482606 1 As dxy 24 0.395782 1 As dxx - 22 -0.297707 1 As dyz 29 0.231039 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 4.923746D-01 - MO Center= 4.5D-16, -6.4D-17, -1.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.888587 1 As dxx 28 -0.736264 1 As dyz - 29 -0.595338 1 As dzz 25 0.334759 1 As dxy - 27 -0.293250 1 As dyy 18 -0.203352 1 As dxx - 22 0.168493 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 4.923746D-01 - MO Center= 3.1D-16, -3.0D-17, 3.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.762707 1 As dxz 20 -0.403393 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.231357D+00 - MO Center= -2.9D-17, 3.8D-17, 7.4D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.202167 1 As s 24 -1.780541 1 As dxx - 27 -1.780541 1 As dyy 29 -1.780541 1 As dzz - 4 0.929333 1 As s 3 -0.553454 1 As s - 2 0.198782 1 As s 18 -0.175989 1 As dxx - 21 -0.175989 1 As dyy 23 -0.175989 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 8 9 10 - overlap 1.000 1.000 0.867 0.846 0.831 1.000 0.762 0.929 0.746 0.992 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 17 18 16 19 20 - overlap 0.938 0.849 0.905 0.990 0.998 0.914 0.878 0.905 0.995 0.896 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 21 23 24 26 27 25 28 29 - overlap 0.888 0.934 0.864 0.856 0.865 0.931 0.807 0.996 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7539 (Exact = 3.7500) - - - Task times cpu: 9.1s wall: 9.1s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-HF (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 881.9 - Time prior to 1st pass: 881.9 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.5234609257 -2.24D+03 1.63D-02 5.47D-01 883.3 - 8.05D-03 5.26D-01 - d= 0,ls=0.0,diis 2 -2235.5556985826 -3.22D-02 2.64D-03 5.13D-03 884.8 - 4.17D-03 2.66D-03 - d= 0,ls=0.0,diis 3 -2235.5576535919 -1.96D-03 1.08D-03 1.33D-04 886.2 - 2.21D-03 2.31D-04 - d= 0,ls=0.0,diis 4 -2235.5579552522 -3.02D-04 3.94D-04 1.36D-05 887.6 - 1.33D-03 4.03D-05 - d= 0,ls=0.0,diis 5 -2235.5580036077 -4.84D-05 8.10D-05 5.01D-07 888.9 - 2.34D-04 7.74D-07 - Resetting Diis - d= 0,ls=0.0,diis 6 -2235.5580046088 -1.00D-06 8.49D-06 4.90D-09 890.3 - 2.31D-06 3.47D-09 - d= 0,ls=0.0,diis 7 -2235.5580046122 -3.39D-09 7.96D-07 7.75D-11 891.7 - 5.33D-07 5.80D-11 - - - Total DFT energy = -2235.558004612180 - One electron energy = -3112.338521139176 - Coulomb energy = 959.903032903771 - Exchange-Corr. energy = -83.122516376774 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000007901 - - Total iterative time = 9.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.983025D+01 - MO Center= -1.1D-17, 5.6D-18, 4.1D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.898024 1 As pz 6 0.414573 1 As px - - Vector 6 Occ=1.000000D+00 E=-7.546584D+00 - MO Center= -4.1D-17, 1.5D-17, -3.6D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.110256 1 As s 2 -0.490444 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.661137D+00 - MO Center= -3.2D-16, 6.2D-17, 2.6D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.801624 1 As pz 9 -0.725274 1 As px - 8 0.320595 1 As pz 6 -0.290060 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.661137D+00 - MO Center= 2.3D-16, 1.1D-16, 3.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.677728 1 As px 11 0.658321 1 As pz - 10 0.529708 1 As py 6 0.271045 1 As px - 8 0.263284 1 As pz 7 0.211847 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.661137D+00 - MO Center= -3.5D-16, -1.4D-16, -2.2D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.942356 1 As py 9 -0.433536 1 As px - 7 0.376878 1 As py 11 -0.311935 1 As pz - 6 -0.173385 1 As px - - Vector 10 Occ=1.000000D+00 E=-2.124356D+00 - MO Center= 4.0D-17, -5.2D-17, 3.9D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.449006 1 As dxz 22 -0.531601 1 As dyz - 19 0.467650 1 As dxy 21 0.322258 1 As dyy - 18 -0.268190 1 As dxx - - Vector 11 Occ=1.000000D+00 E=-2.124356D+00 - MO Center= 1.2D-16, 1.5D-16, 5.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.850615 1 As dyy 18 -0.751459 1 As dxx - 20 -0.569234 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-2.124356D+00 - MO Center= -3.5D-17, 2.0D-16, -7.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.244614 1 As dxy 22 -0.895331 1 As dyz - 20 -0.697664 1 As dxz 23 0.200236 1 As dzz - - Vector 13 Occ=1.000000D+00 E=-2.124356D+00 - MO Center= 5.9D-17, -2.5D-16, 7.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.341786 1 As dyz 19 1.064058 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-2.124356D+00 - MO Center= -3.2D-17, 5.9D-17, 6.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.964763 1 As dzz 18 -0.584510 1 As dxx - 21 -0.380253 1 As dyy 22 0.238682 1 As dyz - 19 -0.192151 1 As dxy 20 0.174348 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-7.886220D-01 - MO Center= -7.2D-16, 1.4D-15, 8.0D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.657621 1 As s 3 -0.436575 1 As s - 5 0.437941 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.657506D-01 - MO Center= 2.1D-15, -9.6D-16, -8.6D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.792675 1 As px 14 0.337673 1 As pz - 9 -0.309904 1 As px 15 -0.239466 1 As px - - Vector 17 Occ=1.000000D+00 E=-3.657506D-01 - MO Center= -6.2D-17, -2.1D-16, 1.0D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -0.610825 1 As pz 13 0.561775 1 As py - 11 0.238808 1 As pz 12 0.234471 1 As px - 10 -0.219631 1 As py 17 0.184530 1 As pz - 16 -0.169712 1 As py - - Vector 18 Occ=1.000000D+00 E=-3.657506D-01 - MO Center= 3.2D-16, -1.2D-15, -1.3D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.653272 1 As py 14 0.506503 1 As pz - 10 -0.255403 1 As py 12 -0.245693 1 As px - 11 -0.198022 1 As pz 16 -0.197353 1 As py - 17 -0.153014 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.616071D-01 - MO Center= -2.2D-13, -2.6D-14, 6.1D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.237814 1 As px 12 1.053095 1 As px - 17 -0.342148 1 As pz 14 -0.291089 1 As pz - 9 -0.287817 1 As px - - Vector 20 Occ=0.000000D+00 E= 2.616071D-01 - MO Center= 3.8D-14, -1.0D-14, 1.3D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.239485 1 As pz 14 1.054516 1 As pz - 15 0.353781 1 As px 12 0.300986 1 As px - 11 -0.288205 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.616071D-01 - MO Center= -3.9D-15, 4.9D-14, 5.2D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.280721 1 As py 13 1.089599 1 As py - 10 -0.297793 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.622998D-01 - MO Center= 1.9D-13, -1.3D-14, -2.0D-13, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 2.981726 1 As s 4 -1.775686 1 As s - 24 -0.515385 1 As dxx 27 -0.515385 1 As dyy - 29 -0.515385 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.714957D-01 - MO Center= 2.9D-17, -9.0D-16, -8.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.757013 1 As dyz 22 -0.414864 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 4.714957D-01 - MO Center= -9.4D-16, 1.1D-15, 1.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.924167 1 As dxx 27 -0.802105 1 As dyy - 18 -0.218213 1 As dxx 26 0.219091 1 As dxz - 25 -0.203813 1 As dxy 21 0.189392 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 4.714957D-01 - MO Center= 8.6D-17, -2.5D-18, 1.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.702461 1 As dxz 20 -0.401983 1 As dxz - 25 -0.367595 1 As dxy 27 0.167350 1 As dyy - - Vector 26 Occ=0.000000D+00 E= 4.714957D-01 - MO Center= -2.6D-16, -2.6D-16, 4.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -0.886383 1 As dzz 25 0.861790 1 As dxy - 27 0.495131 1 As dyy 24 0.391252 1 As dxx - 23 0.209292 1 As dzz 19 -0.203485 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 4.714957D-01 - MO Center= 2.5D-16, 7.7D-16, 9.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.486363 1 As dxy 29 0.482018 1 As dzz - 26 0.412365 1 As dxz 27 -0.355076 1 As dyy - 19 -0.350958 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.297096D+00 - MO Center= 3.7D-17, -4.0D-16, 2.2D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.550576 1 As s 24 -1.847164 1 As dxx - 27 -1.847164 1 As dyy 29 -1.847164 1 As dzz - 4 0.722742 1 As s 3 -0.590391 1 As s - 2 0.184051 1 As s 18 -0.169380 1 As dxx - 21 -0.169380 1 As dyy 23 -0.169380 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.982051D+01 - MO Center= 4.1D-18, 9.6D-18, 9.1D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.948457 1 As py 8 0.212556 1 As pz - 6 0.202616 1 As px - - Vector 6 Occ=1.000000D+00 E=-7.530500D+00 - MO Center= -1.2D-16, 6.6D-17, -6.0D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.109541 1 As s 2 -0.490928 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.643484D+00 - MO Center= 4.8D-16, 1.2D-16, 1.0D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.082087 1 As px 6 0.432832 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.643484D+00 - MO Center= 5.7D-17, -2.0D-16, -1.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.067954 1 As py 7 0.427179 1 As py - 11 0.184840 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.643484D+00 - MO Center= 3.0D-16, 8.2D-17, -1.1D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.066183 1 As pz 8 0.426471 1 As pz - 10 -0.185134 1 As py - - Vector 10 Occ=1.000000D+00 E=-2.111428D+00 - MO Center= -1.8D-16, -5.2D-17, 9.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.474273 1 As dxz 18 -0.457171 1 As dxx - 21 0.334751 1 As dyy 22 0.293792 1 As dyz - 19 -0.214376 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-2.111428D+00 - MO Center= -1.1D-16, 2.0D-17, -5.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.902000 1 As dyz 18 0.760745 1 As dxx - 20 0.561633 1 As dxz 21 -0.542158 1 As dyy - 23 -0.218587 1 As dzz - - Vector 12 Occ=1.000000D+00 E=-2.111428D+00 - MO Center= -5.2D-18, -1.5D-18, -9.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.904841 1 As dyz 23 0.777270 1 As dzz - 19 0.480599 1 As dxy 18 -0.417593 1 As dxx - 21 -0.359677 1 As dyy 20 -0.335169 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-2.111428D+00 - MO Center= -2.3D-17, -4.7D-17, -5.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.008608 1 As dyz 21 0.671603 1 As dyy - 23 -0.567395 1 As dzz 19 0.476605 1 As dxy - 20 -0.407080 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-2.111428D+00 - MO Center= 7.9D-17, -7.4D-17, -3.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.570302 1 As dxy 22 -0.491837 1 As dyz - 20 0.459224 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-5.278069D-01 - MO Center= -5.9D-16, 1.6D-15, -1.6D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.544227 1 As s 4 0.475822 1 As s - 3 -0.436670 1 As s - - Vector 16 Occ=0.000000D+00 E=-5.031731D-02 - MO Center= 2.2D-16, 4.2D-16, 4.5D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.758165 1 As px 17 -0.404487 1 As pz - 16 -0.272635 1 As py - - Vector 17 Occ=0.000000D+00 E=-5.031731D-02 - MO Center= 7.0D-16, -8.5D-16, 2.4D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.702706 1 As pz 16 -0.534384 1 As py - 15 0.182735 1 As px - - Vector 18 Occ=0.000000D+00 E=-5.031731D-02 - MO Center= -9.8D-16, -7.5D-16, -3.6D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.672947 1 As py 15 0.452269 1 As px - 17 0.394143 1 As pz - - Vector 19 Occ=0.000000D+00 E= 1.556184D-01 - MO Center= -6.3D-16, 2.8D-15, 1.4D-15, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.418281 1 As s 4 -1.708014 1 As s - 24 -0.772438 1 As dxx 27 -0.772438 1 As dyy - 29 -0.772438 1 As dzz 3 -0.210848 1 As s - - Vector 20 Occ=0.000000D+00 E= 2.505070D-01 - MO Center= -3.0D-16, 3.5D-16, -2.1D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.387295 1 As pz 17 0.961030 1 As pz - 11 -0.430970 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.505070D-01 - MO Center= 1.1D-15, -7.6D-17, 3.9D-16, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.328346 1 As px 15 0.920194 1 As px - 9 -0.412657 1 As px 13 -0.400175 1 As py - 16 -0.277216 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.505070D-01 - MO Center= -9.6D-16, -2.0D-15, 1.1D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.329862 1 As py 16 0.921245 1 As py - 10 -0.413128 1 As py 12 0.400268 1 As px - 15 0.277281 1 As px - - Vector 23 Occ=0.000000D+00 E= 4.972158D-01 - MO Center= 1.2D-15, -4.9D-16, -1.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.861178 1 As dzz 24 -0.779099 1 As dxx - 28 0.525523 1 As dyz 26 -0.330213 1 As dxz - 23 -0.191555 1 As dzz 25 0.189678 1 As dxy - 18 0.173298 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 4.972158D-01 - MO Center= 4.0D-16, -9.6D-17, -8.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.542350 1 As dyz 25 -0.667130 1 As dxy - 22 -0.343070 1 As dyz 29 -0.282431 1 As dzz - 27 0.222630 1 As dyy 26 0.205400 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 4.972158D-01 - MO Center= 4.5D-16, -2.8D-16, -3.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.493103 1 As dxz 25 0.891368 1 As dxy - 20 -0.332116 1 As dxz 28 0.254503 1 As dyz - 19 -0.198270 1 As dxy - - Vector 26 Occ=0.000000D+00 E= 4.972158D-01 - MO Center= 2.4D-16, -9.6D-16, 2.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.970999 1 As dyy 24 -0.547774 1 As dxx - 25 0.505033 1 As dxy 29 -0.423225 1 As dzz - 21 -0.215982 1 As dyy 28 -0.164192 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 4.972158D-01 - MO Center= -2.5D-16, 4.9D-16, -3.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.265415 1 As dxy 26 -0.863400 1 As dxz - 28 0.620614 1 As dyz 24 0.365152 1 As dxx - 19 -0.281470 1 As dxy 20 0.192049 1 As dxz - 27 -0.183739 1 As dyy 29 -0.181413 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.224851D+00 - MO Center= -5.9D-17, 2.8D-17, 3.8D-18, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.123881 1 As s 24 -1.765139 1 As dxx - 27 -1.765139 1 As dyy 29 -1.765139 1 As dzz - 4 1.027625 1 As s 3 -0.514457 1 As s - 2 0.218567 1 As s 18 -0.205561 1 As dxx - 21 -0.205561 1 As dyy 23 -0.205561 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 5 4 6 9 7 8 10 - overlap 1.000 1.000 0.708 0.679 0.938 1.000 0.777 0.660 0.812 0.784 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 14 13 12 15 18 17 16 21 20 - overlap 0.745 0.688 0.644 0.784 0.996 0.564 0.751 0.623 0.741 0.803 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 24 26 25 23 25 28 29 - overlap 0.786 0.986 0.866 0.820 0.700 0.684 0.678 0.989 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7591 (Exact = 3.7500) - - - Task times cpu: 10.4s wall: 10.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.52230000 Hartree-Fock Exchange - 1.00000000 M08-HX (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 892.3 - Time prior to 1st pass: 892.3 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.3371039616 -2.24D+03 1.50D-02 2.72D-01 893.6 - 3.47D-03 2.53D-01 - d= 0,ls=0.0,diis 2 -2235.3550351344 -1.79D-02 1.37D-03 9.88D-04 894.9 - 2.93D-03 1.21D-03 - d= 0,ls=0.0,diis 3 -2235.3556834053 -6.48D-04 6.74D-04 8.91D-05 896.2 - 3.34D-04 6.60D-05 - d= 0,ls=0.0,diis 4 -2235.3557305340 -4.71D-05 9.63D-05 2.51D-06 897.4 - 2.29D-04 4.29D-06 - d= 0,ls=0.0,diis 5 -2235.3557333281 -2.79D-06 5.31D-06 4.72D-09 898.7 - 1.62D-05 1.79D-08 - d= 0,ls=0.0,diis 6 -2235.3557333380 -9.92D-09 4.16D-07 3.26D-11 899.9 - 1.16D-07 5.46D-12 - - - Total DFT energy = -2235.355733338032 - One electron energy = -3111.330456173031 - Coulomb energy = 958.843977247306 - Exchange-Corr. energy = -82.869254412307 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000009919 - - Total iterative time = 7.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.900587D+01 - MO Center= -1.8D-17, 1.4D-17, 7.9D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.737038 1 As px 8 -0.658290 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.328534D+00 - MO Center= -2.3D-16, -5.0D-17, 1.0D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.127187 1 As s 2 -0.489798 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.404997D+00 - MO Center= -1.3D-16, -1.1D-18, -1.5D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.070255 1 As pz 8 0.428199 1 As pz - 10 -0.156561 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.404997D+00 - MO Center= -1.4D-16, 4.1D-18, 5.0D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.030452 1 As py 7 0.412274 1 As py - 9 -0.311175 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.404997D+00 - MO Center= 2.9D-16, 1.4D-16, 4.0D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.035919 1 As px 6 0.414461 1 As px - 10 0.298400 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.886844D+00 - MO Center= 9.8D-17, -5.1D-16, 7.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.678097 1 As dyz 20 -0.288005 1 As dxz - 19 0.215960 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.886844D+00 - MO Center= 2.0D-16, 1.1D-17, -5.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.679607 1 As dxz 22 0.259538 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.886844D+00 - MO Center= -1.3D-17, -3.0D-17, -5.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.969208 1 As dxx 21 -0.611516 1 As dyy - 23 -0.357692 1 As dzz 20 0.201738 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.886844D+00 - MO Center= 2.3D-16, -1.2D-16, -1.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.687418 1 As dxy 22 -0.230017 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-1.886844D+00 - MO Center= 1.5D-17, -5.0D-17, -1.3D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.917999 1 As dzz 21 -0.774919 1 As dyy - 19 0.159151 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-6.731661D-01 - MO Center= -1.8D-15, 1.8D-15, 2.3D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.622891 1 As s 5 0.410836 1 As s - 3 -0.408718 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.984718D-01 - MO Center= -7.1D-16, 1.5D-15, -9.3D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.822363 1 As pz 11 -0.322933 1 As pz - 17 -0.287290 1 As pz - - Vector 17 Occ=1.000000D+00 E=-2.984718D-01 - MO Center= -1.3D-15, 6.0D-18, 5.2D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.687178 1 As py 12 0.452694 1 As px - 10 -0.269847 1 As py 16 -0.240063 1 As py - 9 -0.177768 1 As px 15 -0.158147 1 As px - - Vector 18 Occ=1.000000D+00 E=-2.984718D-01 - MO Center= 2.7D-15, -4.0D-15, -3.7D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.700009 1 As px 13 -0.454986 1 As py - 9 -0.274886 1 As px 15 -0.244546 1 As px - 10 0.178668 1 As py 16 0.158948 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.046153D-01 - MO Center= -7.4D-14, 1.2D-13, -8.8D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.088005 1 As py 13 0.947925 1 As py - 15 -0.680683 1 As px 12 -0.593046 1 As px - 10 -0.259801 1 As py 9 0.162538 1 As px - - Vector 20 Occ=0.000000D+00 E= 2.046153D-01 - MO Center= -3.6D-14, -2.3D-14, -3.5D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.083395 1 As px 12 0.943909 1 As px - 16 0.685034 1 As py 13 0.596836 1 As py - 9 -0.258700 1 As px 10 -0.163577 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.046153D-01 - MO Center= -1.4D-14, 1.4D-15, 1.4D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.279422 1 As pz 14 1.114698 1 As pz - 11 -0.305508 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.123445D-01 - MO Center= 1.2D-13, -9.6D-14, -1.3D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.142338 1 As s 4 -1.741340 1 As s - 24 -0.604285 1 As dxx 27 -0.604285 1 As dyy - 29 -0.604285 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.019016D-01 - MO Center= 3.9D-16, -2.8D-16, -3.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.279936 1 As dxz 28 0.987550 1 As dyz - 25 -0.702550 1 As dxy 20 -0.306535 1 As dxz - 22 -0.236511 1 As dyz 19 0.168256 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 4.019016D-01 - MO Center= 2.6D-16, -4.4D-16, 4.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.429094 1 As dyz 25 0.725474 1 As dxy - 26 -0.697827 1 As dxz 22 -0.342258 1 As dyz - 19 -0.173746 1 As dxy 20 0.167125 1 As dxz - 27 0.151797 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 4.019016D-01 - MO Center= -2.0D-15, 3.4D-15, 2.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.385418 1 As dxy 26 0.845304 1 As dxz - 29 0.379864 1 As dzz 19 -0.331798 1 As dxy - 27 -0.276386 1 As dyy 20 -0.202444 1 As dxz - 28 -0.180023 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 4.019016D-01 - MO Center= 2.3D-15, 3.6D-16, -4.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.882635 1 As dzz 24 -0.779623 1 As dxx - 26 -0.446635 1 As dxz 25 -0.359402 1 As dxy - 23 -0.211385 1 As dzz 18 0.186714 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 4.019016D-01 - MO Center= -2.6D-16, -1.2D-15, -4.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.965912 1 As dyy 24 -0.645723 1 As dxx - 29 -0.320189 1 As dzz 26 0.299828 1 As dxz - 28 -0.271317 1 As dyz 25 0.246323 1 As dxy - 21 -0.231329 1 As dyy 18 0.154646 1 As dxx - - Vector 28 Occ=0.000000D+00 E= 1.221445D+00 - MO Center= -6.4D-18, -1.5D-16, 2.4D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.414096 1 As s 24 -1.818761 1 As dxx - 27 -1.818761 1 As dyy 29 -1.818761 1 As dzz - 4 0.813584 1 As s 3 -0.599497 1 As s - 2 0.190051 1 As s 18 -0.162225 1 As dxx - 21 -0.162225 1 As dyy 23 -0.162225 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.899852D+01 - MO Center= -1.2D-17, 2.7D-17, 1.3D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.874870 1 As py 8 0.427292 1 As pz - 6 0.193978 1 As px - - Vector 6 Occ=1.000000D+00 E=-7.314015D+00 - MO Center= -1.2D-16, 2.7D-17, 4.7D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.127268 1 As s 2 -0.490191 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.388194D+00 - MO Center= -1.2D-16, -3.7D-17, 4.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.981504 1 As py 9 -0.437461 1 As px - 7 0.392694 1 As py 6 -0.175025 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.388194D+00 - MO Center= -5.0D-17, -1.6D-16, 1.8D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.065248 1 As pz 8 0.426200 1 As pz - 9 -0.189922 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.388194D+00 - MO Center= -2.5D-16, 3.3D-17, 8.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.974227 1 As px 10 0.455493 1 As py - 6 0.389783 1 As px 7 0.182240 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.872642D+00 - MO Center= -7.7D-19, 1.1D-16, -6.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.716710 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.872642D+00 - MO Center= 6.3D-17, 1.6D-18, 1.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.709759 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.872642D+00 - MO Center= 3.2D-16, -1.2D-17, -4.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.984749 1 As dxx 21 -0.583489 1 As dyy - 23 -0.401260 1 As dzz - - Vector 13 Occ=1.000000D+00 E=-1.872642D+00 - MO Center= 4.1D-17, -2.3D-17, 3.7D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.712105 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.872642D+00 - MO Center= 2.2D-17, -1.5D-16, -1.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.908020 1 As dzz 21 -0.803719 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-5.243557D-01 - MO Center= 7.7D-16, 1.1D-15, 9.1D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.543452 1 As s 5 0.521298 1 As s - 3 -0.418828 1 As s - - Vector 16 Occ=0.000000D+00 E=-8.711413D-02 - MO Center= -3.3D-16, 1.8D-15, 1.5D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.557203 1 As pz 14 -0.456828 1 As pz - 16 0.250154 1 As py 11 0.210191 1 As pz - 13 -0.205091 1 As py - - Vector 17 Occ=0.000000D+00 E=-8.711413D-02 - MO Center= -2.1D-15, 4.9D-16, 1.1D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.604574 1 As px 12 -0.495665 1 As px - 9 0.228061 1 As px - - Vector 18 Occ=0.000000D+00 E=-8.711413D-02 - MO Center= -3.5D-15, 4.9D-15, -3.7D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.554481 1 As py 13 -0.454596 1 As py - 17 -0.266777 1 As pz 14 0.218720 1 As pz - 10 0.209164 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.171172D-01 - MO Center= -2.4D-15, 6.1D-14, 7.1D-16, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.300318 1 As py 16 1.162018 1 As py - 10 -0.381506 1 As py - - Vector 20 Occ=0.000000D+00 E= 2.171172D-01 - MO Center= -6.9D-14, -3.4D-15, 8.3D-14, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.998663 1 As pz 17 0.892447 1 As pz - 12 -0.833117 1 As px 15 -0.744508 1 As px - 11 -0.293002 1 As pz 9 0.244432 1 As px - - Vector 21 Occ=0.000000D+00 E= 2.171172D-01 - MO Center= 4.8D-15, 5.2D-16, 4.4D-15, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.998516 1 As px 15 0.892315 1 As px - 14 0.834020 1 As pz 17 0.745315 1 As pz - 9 -0.292959 1 As px 11 -0.244696 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.259942D-01 - MO Center= 6.6D-14, -5.8D-14, -8.8D-14, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.345132 1 As s 4 -1.697110 1 As s - 24 -0.727268 1 As dxx 27 -0.727268 1 As dyy - 29 -0.727268 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.996353D-01 - MO Center= -4.2D-16, -3.9D-16, 1.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.202177 1 As dxz 28 0.830938 1 As dyz - 29 -0.540667 1 As dzz 24 0.433023 1 As dxx - 20 -0.278069 1 As dxz 22 -0.192200 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 4.996353D-01 - MO Center= 3.8D-15, -2.3D-15, 9.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.428191 1 As dxy 28 0.947367 1 As dyz - 19 -0.330347 1 As dxy 22 -0.219130 1 As dyz - 26 -0.209087 1 As dxz 29 0.195837 1 As dzz - 24 -0.191042 1 As dxx - - Vector 25 Occ=0.000000D+00 E= 4.996353D-01 - MO Center= 2.0D-16, -2.2D-15, -1.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.206705 1 As dyz 25 -1.018709 1 As dxy - 26 -0.397759 1 As dxz 29 0.398994 1 As dzz - 22 -0.279116 1 As dyz 19 0.235632 1 As dxy - 27 -0.215231 1 As dyy 24 -0.183763 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 4.996353D-01 - MO Center= 1.7D-15, -2.5D-15, -4.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.944998 1 As dyy 24 -0.779957 1 As dxx - 21 -0.218582 1 As dyy 25 -0.196839 1 As dxy - 18 0.180408 1 As dxx 29 -0.165041 1 As dzz - 26 0.160232 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 4.996353D-01 - MO Center= 2.2D-16, -3.9D-16, -1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.207420 1 As dxz 29 0.725574 1 As dzz - 24 -0.421257 1 As dxx 27 -0.304317 1 As dyy - 20 -0.279282 1 As dxz 28 -0.278404 1 As dyz - 23 -0.167828 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.274445D+00 - MO Center= 3.5D-18, -9.6D-17, -1.2D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.204044 1 As s 24 -1.774038 1 As dxx - 27 -1.774038 1 As dyy 29 -1.774038 1 As dzz - 4 0.926347 1 As s 3 -0.600005 1 As s - 2 0.198505 1 As s 18 -0.155663 1 As dxx - 21 -0.155663 1 As dyy 23 -0.155663 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 8 7 9 10 - overlap 1.000 1.000 0.709 0.879 0.822 1.000 0.971 0.960 0.988 0.970 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 21 - overlap 0.979 0.994 0.966 0.997 0.999 0.776 0.710 0.897 0.833 0.682 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 20 22 23 24 27 23 26 28 29 - overlap 0.797 0.997 0.733 0.801 0.621 0.667 0.930 0.998 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7521 (Exact = 3.7500) - - - Task times cpu: 8.2s wall: 8.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.56790000 Hartree-Fock Exchange - 1.00000000 M08-SO (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 900.6 - Time prior to 1st pass: 900.6 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.3522900517 -2.24D+03 1.64D-02 2.23D-01 901.9 - 4.12D-03 1.98D-01 - d= 0,ls=0.0,diis 2 -2235.3716923660 -1.94D-02 3.92D-03 1.93D-03 903.1 - 3.06D-03 1.34D-03 - d= 0,ls=0.0,diis 3 -2235.3727813990 -1.09D-03 1.09D-03 2.82D-04 904.4 - 3.67D-04 1.67D-04 - d= 0,ls=0.0,diis 4 -2235.3729165110 -1.35D-04 6.94D-05 8.78D-07 905.6 - 1.40D-04 2.14D-06 - d= 0,ls=0.0,diis 5 -2235.3729180143 -1.50D-06 1.12D-05 3.15D-08 906.8 - 3.95D-05 1.06D-07 - d= 0,ls=0.0,diis 6 -2235.3729180877 -7.34D-08 2.07D-06 4.05D-10 908.1 - 2.23D-06 2.99D-10 - - - Total DFT energy = -2235.372918087679 - One electron energy = -3111.365692640828 - Coulomb energy = 958.869015884577 - Exchange-Corr. energy = -82.876241331428 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000010923 - - Total iterative time = 7.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.893877D+01 - MO Center= -8.9D-18, 2.0D-17, -3.6D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.848944 1 As px 8 0.427228 1 As pz - 7 -0.287084 1 As py - - Vector 6 Occ=1.000000D+00 E=-7.300930D+00 - MO Center= -2.4D-16, -1.3D-17, 4.8D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.120711 1 As s 2 -0.488999 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.382082D+00 - MO Center= 3.6D-17, 1.4D-16, -5.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 -0.767871 1 As py 9 0.761243 1 As px - 7 -0.307308 1 As py 6 0.304655 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.382082D+00 - MO Center= 3.0D-16, 1.3D-16, 1.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.761339 1 As px 10 0.739562 1 As py - 6 0.304694 1 As px 7 0.295979 1 As py - 11 -0.213358 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.382082D+00 - MO Center= -2.4D-17, -4.5D-17, -2.4D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.059998 1 As pz 8 0.424219 1 As pz - 10 0.188502 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.897791D+00 - MO Center= -1.0D-16, 8.9D-17, 4.3D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.867050 1 As dxx 21 -0.846715 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-1.897791D+00 - MO Center= -3.2D-17, 1.6D-17, -9.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.711452 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.897791D+00 - MO Center= 3.3D-18, 4.7D-17, -1.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.703778 1 As dyz 19 -0.203695 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.897791D+00 - MO Center= 2.8D-16, -4.5D-17, 3.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.694012 1 As dxy 22 0.208714 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-1.897791D+00 - MO Center= -3.9D-17, -3.6D-17, 6.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.987015 1 As dzz 21 -0.514200 1 As dyy - 18 -0.472815 1 As dxx 19 0.165054 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-6.724407D-01 - MO Center= 8.8D-17, -2.8D-16, -2.8D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.669674 1 As s 5 0.458238 1 As s - 3 -0.432837 1 As s 2 0.150865 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.888312D-01 - MO Center= -4.2D-16, -2.4D-16, 2.3D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.763395 1 As pz 11 -0.303618 1 As pz - 13 -0.287294 1 As py 17 -0.284173 1 As pz - - Vector 17 Occ=1.000000D+00 E=-2.888312D-01 - MO Center= 4.2D-16, -2.9D-17, -4.4D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.618170 1 As py 12 -0.454627 1 As px - 14 0.296830 1 As pz 10 -0.245859 1 As py - 16 -0.230113 1 As py 9 0.180814 1 As px - 15 0.169234 1 As px - - Vector 18 Occ=1.000000D+00 E=-2.888312D-01 - MO Center= 7.4D-16, 3.1D-16, 4.7D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.677218 1 As px 13 0.460713 1 As py - 9 -0.269343 1 As px 15 -0.252094 1 As px - 10 -0.183235 1 As py 16 -0.171500 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.844848D-01 - MO Center= -1.8D-14, -1.9D-14, -4.2D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.069452 1 As s 4 -1.752694 1 As s - 24 -0.561316 1 As dxx 27 -0.561316 1 As dyy - 29 -0.561316 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.959755D-01 - MO Center= 1.9D-16, 2.6D-17, 4.8D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.281678 1 As pz 14 1.128898 1 As pz - 11 -0.312993 1 As pz - - Vector 21 Occ=0.000000D+00 E= 1.959755D-01 - MO Center= 8.5D-15, 2.2D-14, -2.9D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.198590 1 As py 13 1.055715 1 As py - 15 0.455841 1 As px 12 0.401504 1 As px - 10 -0.292703 1 As py - - Vector 22 Occ=0.000000D+00 E= 1.959755D-01 - MO Center= 9.1D-15, -3.4D-15, -3.4D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.197880 1 As px 12 1.055090 1 As px - 16 -0.455993 1 As py 13 -0.401637 1 As py - 9 -0.292529 1 As px - - Vector 23 Occ=0.000000D+00 E= 4.120787D-01 - MO Center= -9.7D-17, 1.2D-16, 2.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.152505 1 As dxz 28 -0.722766 1 As dyz - 29 0.630966 1 As dzz 27 -0.459653 1 As dyy - 20 -0.277295 1 As dxz 22 0.173899 1 As dyz - 24 -0.171313 1 As dxx 23 -0.151812 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 4.120787D-01 - MO Center= -4.9D-16, -2.0D-16, -8.4D-19, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.766849 1 As dxy 19 -0.425108 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 4.120787D-01 - MO Center= 6.6D-17, 3.6D-17, 2.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.322550 1 As dxz 29 -0.622838 1 As dzz - 28 0.463237 1 As dyz 27 0.329748 1 As dyy - 20 -0.318209 1 As dxz 24 0.293090 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 4.120787D-01 - MO Center= -2.1D-17, 7.1D-17, 6.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.533136 1 As dyz 29 0.498092 1 As dzz - 22 -0.368876 1 As dyz 24 -0.291041 1 As dxx - 27 -0.207051 1 As dyy 26 0.164383 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 4.120787D-01 - MO Center= -1.5D-16, 2.7D-16, -2.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.917117 1 As dxx 27 -0.824085 1 As dyy - 18 -0.220661 1 As dxx 28 0.202616 1 As dyz - 21 0.198277 1 As dyy 26 -0.153903 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.182238D+00 - MO Center= 1.4D-16, -8.0D-17, -9.8D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.467294 1 As s 24 -1.828681 1 As dxx - 27 -1.828681 1 As dyy 29 -1.828681 1 As dzz - 4 0.747686 1 As s 3 -0.613370 1 As s - 2 0.181117 1 As s 18 -0.151420 1 As dxx - 21 -0.151420 1 As dyy 23 -0.151420 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.893162D+01 - MO Center= -1.0D-17, -1.4D-17, -6.9D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.965663 1 As pz 7 0.213945 1 As py - - Vector 6 Occ=1.000000D+00 E=-7.287523D+00 - MO Center= -5.7D-17, 4.1D-17, -9.9D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.124766 1 As s 2 -0.489224 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.365273D+00 - MO Center= 1.1D-16, -2.1D-16, -4.0D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.062228 1 As py 7 0.425111 1 As py - 9 -0.202736 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.365273D+00 - MO Center= -2.8D-17, -3.0D-17, -2.5D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.998415 1 As px 6 0.399572 1 As px - 11 -0.362775 1 As pz 10 0.211838 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.365273D+00 - MO Center= 1.2D-16, 5.7D-17, 2.7D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.018737 1 As pz 8 0.407705 1 As pz - 9 0.367939 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.880809D+00 - MO Center= 2.9D-17, 1.8D-16, -1.9D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.923842 1 As dxx 21 -0.773902 1 As dyy - - Vector 11 Occ=1.000000D+00 E=-1.880809D+00 - MO Center= 5.3D-18, -2.4D-17, 5.9D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.695632 1 As dyz 20 0.218470 1 As dxz - 19 0.165351 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.880809D+00 - MO Center= -1.1D-16, -1.5D-17, 2.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.445772 1 As dxz 19 -0.927664 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.880809D+00 - MO Center= 5.8D-18, -4.0D-17, -4.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.226225 1 As dxy 20 0.757733 1 As dxz - 23 -0.527791 1 As dzz 21 0.315543 1 As dyy - 18 0.212249 1 As dxx 22 -0.191260 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-1.880809D+00 - MO Center= 1.4D-17, -4.2D-17, -9.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.827339 1 As dzz 19 0.754258 1 As dxy - 21 -0.536431 1 As dyy 20 0.497729 1 As dxz - 18 -0.290908 1 As dxx 22 -0.174178 1 As dyz - - Vector 15 Occ=1.000000D+00 E=-5.478974D-01 - MO Center= 8.3D-17, -2.4D-16, 7.9D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.592309 1 As s 5 0.493173 1 As s - 3 -0.437048 1 As s - - Vector 16 Occ=0.000000D+00 E=-7.841759D-02 - MO Center= 1.0D-15, 5.7D-15, 4.4D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.391293 1 As px 12 0.388925 1 As px - 17 0.311530 1 As pz 14 -0.309645 1 As pz - 16 0.272688 1 As py 13 -0.271038 1 As py - 9 -0.173942 1 As px - - Vector 17 Occ=0.000000D+00 E=-7.841759D-02 - MO Center= 4.8D-16, -1.4D-15, -2.1D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.475312 1 As pz 14 0.472435 1 As pz - 15 -0.281583 1 As px 12 0.279879 1 As px - 11 -0.211291 1 As pz - - Vector 18 Occ=0.000000D+00 E=-7.841759D-02 - MO Center= 6.1D-16, -8.4D-18, -1.5D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -0.480470 1 As py 13 0.477562 1 As py - 15 -0.303514 1 As px 12 0.301677 1 As px - 10 -0.213584 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.250889D-01 - MO Center= 8.1D-16, -1.7D-14, 5.5D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.275407 1 As py 16 1.187037 1 As py - 10 -0.373294 1 As py - - Vector 20 Occ=0.000000D+00 E= 2.250889D-01 - MO Center= -2.3D-15, 8.8D-16, 2.6D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.271619 1 As pz 17 1.183511 1 As pz - 11 -0.372185 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.250889D-01 - MO Center= 5.8D-15, 2.9D-16, 5.2D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.271645 1 As px 15 1.183535 1 As px - 9 -0.372193 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.356493D-01 - MO Center= -3.9D-15, 1.6D-14, -2.8D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.268282 1 As s 4 -1.708828 1 As s - 24 -0.678314 1 As dxx 27 -0.678314 1 As dyy - 29 -0.678314 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 5.009532D-01 - MO Center= 1.3D-15, -1.9D-15, -4.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.719838 1 As dxy 19 -0.403245 1 As dxy - 26 0.391988 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 5.009532D-01 - MO Center= 3.2D-16, -9.7D-16, 1.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.433893 1 As dyz 26 0.939133 1 As dxz - 22 -0.336201 1 As dyz 25 -0.240899 1 As dxy - 20 -0.220196 1 As dxz 27 -0.211409 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 5.009532D-01 - MO Center= 5.8D-16, 1.7D-16, -2.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.441854 1 As dxz 28 -0.971846 1 As dyz - 20 -0.338067 1 As dxz 25 -0.303388 1 As dxy - 22 0.227866 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 5.009532D-01 - MO Center= -3.6D-15, -2.0D-16, -8.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.908574 1 As dxx 29 -0.854803 1 As dzz - 18 -0.213031 1 As dxx 23 0.200423 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 5.009532D-01 - MO Center= -1.0D-15, -7.3D-16, 5.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.994572 1 As dyy 29 -0.549126 1 As dzz - 24 -0.445446 1 As dxx 28 0.349257 1 As dyz - 21 -0.233194 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.242957D+00 - MO Center= -4.3D-17, -1.0D-16, 6.6D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.287149 1 As s 24 -1.794061 1 As dxx - 27 -1.794061 1 As dyy 29 -1.794061 1 As dzz - 4 0.872907 1 As s 3 -0.594038 1 As s - 2 0.193786 1 As s 18 -0.159476 1 As dxx - 21 -0.159476 1 As dyy 23 -0.159476 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 8 9 10 - overlap 1.000 1.000 0.749 0.725 0.757 1.000 0.824 0.848 0.958 0.990 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 13 14 15 17 16 18 22 20 - overlap 0.810 0.973 0.715 0.874 0.999 0.903 0.915 0.884 0.998 0.969 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 19 21 25 23 24 24 27 28 29 - overlap 0.899 0.891 0.750 0.965 0.543 0.793 0.731 0.998 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7516 (Exact = 3.7500) - - - Task times cpu: 8.2s wall: 8.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M11-L (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 908.7 - Time prior to 1st pass: 908.7 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.1531229026 -2.24D+03 2.25D-02 1.67D+00 910.0 - 1.13D-02 1.65D+00 - d= 0,ls=0.0,diis 2 -2235.1838031769 -3.07D-02 9.34D-03 6.68D-03 911.4 - 2.54D-03 3.24D-03 - d= 0,ls=0.0,diis 3 -2235.1863138090 -2.51D-03 3.00D-03 2.38D-03 912.7 - 1.17D-03 1.63D-03 - d= 0,ls=0.0,diis 4 -2235.1874484433 -1.13D-03 3.92D-05 1.07D-06 914.0 - 1.38D-04 1.26D-06 - d= 0,ls=0.0,diis 5 -2235.1874493364 -8.93D-07 1.31D-05 8.86D-09 915.3 - 3.51D-05 1.11D-07 - d= 0,ls=0.0,diis 6 -2235.1874493772 -4.08D-08 1.31D-06 6.95D-10 916.6 - 7.76D-07 7.31D-10 - - - Total DFT energy = -2235.187449377219 - One electron energy = -3112.228015696165 - Coulomb energy = 959.835953619243 - Exchange-Corr. energy = -82.795387300297 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000010898 - - Total iterative time = 7.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.816575D+01 - MO Center= 2.1D-17, 2.1D-18, -2.9D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.975813 1 As py - - Vector 6 Occ=1.000000D+00 E=-7.615064D+00 - MO Center= -1.4D-16, -9.4D-17, -2.7D-17, r^2= 1.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.231568 1 As s 2 -0.475624 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.292411D+00 - MO Center= -1.3D-16, 6.1D-18, 2.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.076177 1 As pz 8 0.428262 1 As pz - 10 0.154414 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.292411D+00 - MO Center= -1.3D-16, 4.2D-17, -1.3D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.077034 1 As py 7 0.428603 1 As py - 11 -0.150415 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.292411D+00 - MO Center= 2.4D-16, 1.2D-16, -2.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.085296 1 As px 6 0.431891 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.617111D+00 - MO Center= 2.7D-17, -2.0D-18, -2.0D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.649705 1 As dyz 20 -0.406660 1 As dxz - 19 -0.177839 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.617111D+00 - MO Center= 2.7D-17, -9.4D-17, -2.4D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.569406 1 As dxz 19 0.508802 1 As dxy - 22 0.454639 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.617111D+00 - MO Center= 4.4D-17, -3.9D-17, -3.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.973483 1 As dxx 21 -0.518707 1 As dyy - 23 -0.454776 1 As dzz 19 0.278908 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.617111D+00 - MO Center= 2.9D-16, 2.0D-16, -3.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.588585 1 As dxy 20 -0.549303 1 As dxz - 21 0.194096 1 As dyy - - Vector 14 Occ=1.000000D+00 E=-1.617111D+00 - MO Center= 1.0D-17, -4.4D-17, -3.2D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.875981 1 As dzz 21 0.819175 1 As dyy - 19 -0.232163 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-5.554375D-01 - MO Center= -2.1D-15, 5.9D-17, -4.4D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.678214 1 As s 3 -0.365606 1 As s - 5 0.365406 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.221093D-01 - MO Center= -2.5D-15, 4.3D-17, 2.2D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.806420 1 As py 10 -0.308073 1 As py - 16 -0.299428 1 As py - - Vector 17 Occ=1.000000D+00 E=-2.221093D-01 - MO Center= 5.7D-16, -9.7D-16, -1.7D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.721484 1 As pz 12 -0.395683 1 As px - 11 -0.275625 1 As pz 17 -0.267891 1 As pz - 9 0.151161 1 As px - - Vector 18 Occ=1.000000D+00 E=-2.221093D-01 - MO Center= -5.1D-15, -4.2D-15, -1.6D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.709764 1 As px 14 0.383621 1 As pz - 9 -0.271148 1 As px 15 -0.263539 1 As px - 13 0.163681 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.390865D-01 - MO Center= -1.3D-14, -1.6D-13, 2.3D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.278662 1 As py 13 1.125653 1 As py - 10 -0.301868 1 As py - - Vector 20 Occ=0.000000D+00 E= 1.390865D-01 - MO Center= -3.1D-13, 2.4D-14, -3.1D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.278700 1 As px 12 1.125687 1 As px - 9 -0.301877 1 As px - - Vector 21 Occ=0.000000D+00 E= 1.390865D-01 - MO Center= 1.3D-15, -1.3D-15, -5.4D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.282282 1 As pz 14 1.128840 1 As pz - 11 -0.302723 1 As pz - - Vector 22 Occ=0.000000D+00 E= 1.413962D-01 - MO Center= 3.2D-13, 1.4D-13, 5.6D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.103009 1 As s 4 -1.737679 1 As s - 24 -0.577431 1 As dxx 27 -0.577431 1 As dyy - 29 -0.577431 1 As dzz 3 -0.153038 1 As s - - Vector 23 Occ=0.000000D+00 E= 3.073598D-01 - MO Center= 2.9D-15, -1.4D-16, 5.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.754866 1 As dxz 20 -0.429086 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 3.073598D-01 - MO Center= 4.8D-15, 4.9D-15, -1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.708077 1 As dxy 19 -0.417646 1 As dxy - 28 -0.325937 1 As dyz 24 0.173121 1 As dxx - - Vector 25 Occ=0.000000D+00 E= 3.073598D-01 - MO Center= 2.2D-15, -3.9D-17, -1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.975703 1 As dzz 24 -0.724023 1 As dxx - 27 -0.251680 1 As dyy 23 -0.238571 1 As dzz - 25 0.178582 1 As dxy 18 0.177032 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 3.073598D-01 - MO Center= -9.8D-16, 2.0D-15, -2.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.977644 1 As dyy 24 -0.685177 1 As dxx - 29 -0.292468 1 As dzz 25 0.287445 1 As dxy - 21 -0.239046 1 As dyy 18 0.167534 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 3.073598D-01 - MO Center= -2.5D-16, -5.0D-16, -6.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.732517 1 As dyz 22 -0.423622 1 As dyz - 25 0.308057 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.082678D+00 - MO Center= -2.1D-16, -6.4D-17, -4.3D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.455509 1 As s 24 -1.827907 1 As dxx - 27 -1.827907 1 As dyy 29 -1.827907 1 As dzz - 4 0.785380 1 As s 3 -0.566207 1 As s - 2 0.170752 1 As s 18 -0.165916 1 As dxx - 21 -0.165916 1 As dyy 23 -0.165916 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.816228D+01 - MO Center= -1.9D-17, -3.5D-17, -2.0D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.765620 1 As py 8 0.555888 1 As pz - 6 0.303772 1 As px - - Vector 6 Occ=1.000000D+00 E=-7.602977D+00 - MO Center= -6.5D-17, 1.1D-16, -1.9D-16, r^2= 1.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.226108 1 As s 2 -0.475427 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.279718D+00 - MO Center= -3.7D-18, 6.5D-17, 2.6D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.787448 1 As py 11 0.739549 1 As pz - 7 0.313379 1 As py 8 0.294317 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.279718D+00 - MO Center= 1.1D-16, 3.3D-17, -3.0D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.077788 1 As px 6 0.428925 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.279718D+00 - MO Center= 1.8D-17, -2.0D-16, 2.0D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 -0.797998 1 As pz 10 0.736896 1 As py - 8 -0.317578 1 As pz 7 0.293261 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.605327D+00 - MO Center= -1.1D-17, 4.2D-17, -6.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.691258 1 As dyz 20 -0.262788 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.605327D+00 - MO Center= -9.7D-17, -3.0D-17, 2.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.685559 1 As dxz 22 0.266172 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.605327D+00 - MO Center= -1.3D-16, -7.9D-17, -5.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.945425 1 As dxx 21 -0.588567 1 As dyy - 19 -0.435696 1 As dxy 23 -0.356858 1 As dzz - - Vector 13 Occ=1.000000D+00 E=-1.605327D+00 - MO Center= 7.5D-17, 1.9D-16, 1.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.648502 1 As dxy 18 0.232822 1 As dxx - 21 -0.214916 1 As dyy - - Vector 14 Occ=1.000000D+00 E=-1.605327D+00 - MO Center= -1.6D-17, -8.1D-17, 2.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.923070 1 As dzz 21 -0.765917 1 As dyy - 18 -0.157153 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-5.085904D-01 - MO Center= -1.6D-15, 1.2D-16, -5.6D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.663220 1 As s 3 -0.408466 1 As s - 5 0.338576 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.624839D-01 - MO Center= -3.9D-16, 5.8D-17, 5.2D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.768522 1 As pz 17 -0.316609 1 As pz - 11 -0.297386 1 As pz 13 0.227384 1 As py - - Vector 17 Occ=0.000000D+00 E=-1.624839D-01 - MO Center= -9.4D-16, 3.1D-16, -3.7D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.657963 1 As py 12 0.415554 1 As px - 16 -0.271062 1 As py 10 -0.254604 1 As py - 14 -0.191724 1 As pz 15 -0.171197 1 As px - 9 -0.160802 1 As px - - Vector 18 Occ=0.000000D+00 E=-1.624839D-01 - MO Center= -7.3D-16, -1.7D-15, -4.7D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.685305 1 As px 13 -0.397165 1 As py - 15 -0.282326 1 As px 9 -0.265185 1 As px - 16 0.163621 1 As py 10 0.153686 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.652982D-01 - MO Center= -3.7D-15, 3.0D-15, 1.7D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.940367 1 As px 12 0.843269 1 As px - 16 -0.767398 1 As py 13 -0.688160 1 As py - 17 -0.395073 1 As pz 14 -0.354279 1 As pz - 9 -0.228221 1 As px 10 0.186243 1 As py - - Vector 20 Occ=0.000000D+00 E= 1.652982D-01 - MO Center= 2.0D-14, 2.5D-14, -1.2D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.996879 1 As py 13 0.893945 1 As py - 15 0.796108 1 As px 12 0.713906 1 As px - 10 -0.241937 1 As py 9 -0.193211 1 As px - - Vector 21 Occ=0.000000D+00 E= 1.652982D-01 - MO Center= 8.5D-16, -4.5D-16, 2.9D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.213043 1 As pz 14 1.087790 1 As pz - 15 0.333458 1 As px 12 0.299027 1 As px - 11 -0.294398 1 As pz 16 -0.215882 1 As py - 13 -0.193591 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.248007D-01 - MO Center= -1.5D-14, -2.7D-14, -3.7D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.167963 1 As s 4 -1.708769 1 As s - 24 -0.613387 1 As dxx 27 -0.613387 1 As dyy - 29 -0.613387 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 3.852337D-01 - MO Center= 1.3D-15, 1.6D-15, 4.8D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.640083 1 As dxz 25 0.533636 1 As dxy - 20 -0.398450 1 As dxz 29 -0.212832 1 As dzz - 24 0.170309 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 3.852337D-01 - MO Center= 5.8D-16, -1.8D-16, -8.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.871206 1 As dxx 27 -0.867893 1 As dyy - 28 -0.268938 1 As dyz 18 -0.211655 1 As dxx - 21 0.210850 1 As dyy 26 -0.157276 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 3.852337D-01 - MO Center= 5.3D-16, 5.0D-16, 5.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.230997 1 As dxy 28 0.921882 1 As dyz - 26 -0.572523 1 As dxz 29 -0.380524 1 As dzz - 19 -0.299064 1 As dxy 22 -0.223966 1 As dyz - 24 0.205468 1 As dxx 27 0.175056 1 As dyy - - Vector 26 Occ=0.000000D+00 E= 3.852337D-01 - MO Center= -9.1D-16, 6.9D-16, 5.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.359918 1 As dyz 25 -1.044058 1 As dxy - 22 -0.330385 1 As dyz 19 0.253649 1 As dxy - 26 0.232883 1 As dxz 24 0.208457 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 3.852337D-01 - MO Center= 1.3D-15, -1.3D-15, 2.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.913184 1 As dzz 28 0.596062 1 As dyz - 27 -0.501968 1 As dyy 25 0.481023 1 As dxy - 24 -0.411215 1 As dxx 23 -0.221853 1 As dzz - 26 0.178038 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.103632D+00 - MO Center= -8.5D-16, -7.5D-16, -2.5D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.404024 1 As s 24 -1.817249 1 As dxx - 27 -1.817249 1 As dyy 29 -1.817249 1 As dzz - 4 0.813815 1 As s 3 -0.571121 1 As s - 2 0.173207 1 As s 18 -0.162713 1 As dxx - 21 -0.162713 1 As dyy 23 -0.162713 1 As dzz - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 5 6 7 9 8 10 - overlap 1.000 1.000 0.918 0.672 0.715 1.000 0.781 0.766 0.982 0.975 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 17 16 18 20 19 - overlap 0.932 0.902 0.813 0.970 1.000 0.750 0.852 0.710 0.826 0.776 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 23 26 27 24 26 28 29 - overlap 0.944 1.000 0.939 0.685 0.888 0.927 0.675 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7500 (Exact = 3.7500) - - - Task times cpu: 8.5s wall: 8.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -63172,25 +36387,17 @@ set dft:direct F Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 30 - This is a Direct SCF calculation. AO basis - number of functions: 29 number of shells: 11 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - + Hartree-Fock (Exact) Exchange 1.000 + TPSS03 metaGGA Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -63202,7 +36409,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -63217,7 +36424,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -63226,25 +36433,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -63253,448 +36447,534 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 37.2 + Time prior to 1st pass: 37.2 - Time after variat. SCF: 916.8 - Time prior to 1st pass: 916.8 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12799363 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.0565484829 -2.24D+03 1.40D-02 1.43D-01 917.9 - 6.14D-03 1.28D-01 - d= 0,ls=0.0,diis 2 -2235.0840952420 -2.75D-02 3.13D-03 1.29D-03 918.9 - 5.28D-04 2.46D-04 - d= 0,ls=0.0,diis 3 -2235.0850874181 -9.92D-04 8.61D-04 5.92D-05 919.9 - 3.85D-04 1.42D-05 - d= 0,ls=0.0,diis 4 -2235.0851426887 -5.53D-05 5.45D-05 1.60D-07 920.9 - 1.35D-04 9.83D-07 - d= 0,ls=0.0,diis 5 -2235.0851435253 -8.37D-07 6.97D-06 2.66D-09 921.9 - 1.09D-05 9.11D-09 - d= 0,ls=0.0,diis 6 -2235.0851435332 -7.88D-09 4.12D-07 6.58D-11 922.9 - 2.06D-07 1.81D-11 + d= 0,ls=0.0,diis 1 -2235.2270010605 -2.24D+03 1.31D-02 2.40D-02 37.3 + 2.56D-03 5.29D-03 + d= 0,ls=0.0,diis 2 -2235.2474808234 -2.05D-02 2.96D-03 2.32D-03 37.4 + 1.52D-03 8.48D-04 + d= 0,ls=0.0,diis 3 -2235.2488999137 -1.42D-03 1.42D-03 1.53D-04 37.6 + 8.47D-04 7.82D-05 + d= 0,ls=0.0,diis 4 -2235.2490876809 -1.88D-04 1.42D-04 1.29D-06 37.7 + 2.14D-04 4.34D-06 + d= 0,ls=0.0,diis 5 -2235.2490916174 -3.94D-06 1.69D-05 4.23D-08 37.8 + 3.16D-05 7.87D-08 + d= 0,ls=0.0,diis 6 -2235.2490916871 -6.98D-08 1.73D-06 6.21D-10 37.9 + 6.39D-07 2.70D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2235.085143533184 - One electron energy = -3111.106691077000 - Coulomb energy = 958.586848623149 - Exchange-Corr. energy = -82.565301079333 + Total DFT energy = -2235.249091687132 + One electron energy = -3112.601406332290 + Coulomb energy = 960.191654923706 + Exchange-Corr. energy = -82.839340278548 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 33.000000008620 - - Total iterative time = 6.1s + Numeric. integr. density = 33.000000008741 + Total iterative time = 0.7s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.859135D+01 - MO Center= 6.7D-18, -5.8D-18, -1.3D-17, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.030835D+01 + MO Center= 1.4D-14, -4.1D-14, -3.1D-14, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.905152 1 As py 8 -0.373475 1 As pz - 6 0.164168 1 As px - - Vector 6 Occ=1.000000D+00 E=-7.203865D+00 - MO Center= -9.1D-17, 5.6D-17, 6.4D-17, r^2= 1.2D-01 + 7 0.762298 1 As py 8 0.582040 1 As pz + 6 -0.256186 1 As px + + Vector 6 Occ=1.000000D+00 E=-8.147751D+00 + MO Center= -5.4D-18, 7.3D-13, 8.3D-13, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.123039 1 As s 2 -0.488650 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.303341D+00 - MO Center= -3.3D-16, 7.5D-17, -1.8D-16, r^2= 1.3D-01 + 3 1.165879 1 As s 2 -0.485338 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.999876D+00 + MO Center= -2.2D-14, 1.8D-13, -4.7D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.078494 1 As pz 8 0.431526 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.303341D+00 - MO Center= -4.7D-16, 7.7D-18, 1.9D-16, r^2= 1.3D-01 + 11 1.079975 1 As pz 8 0.432242 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.999876D+00 + MO Center= 9.3D-14, 2.4D-13, 2.8D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.082012 1 As py 7 0.432934 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.303341D+00 - MO Center= 2.9D-16, 3.8D-17, -2.2D-16, r^2= 1.3D-01 + 9 1.076081 1 As px 6 0.430683 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.999876D+00 + MO Center= -7.0D-14, -2.9D-13, 3.4D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.078837 1 As px 6 0.431663 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.862810D+00 - MO Center= 1.8D-17, -2.1D-16, -3.6D-17, r^2= 1.6D-01 + 10 1.071172 1 As py 7 0.428718 1 As py + + Vector 10 Occ=1.000000D+00 E=-2.198623D+00 + MO Center= -8.2D-16, -1.7D-13, -1.8D-15, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.707245 1 As dyz 20 -0.152330 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.862810D+00 - MO Center= 1.3D-16, 1.9D-17, 1.8D-16, r^2= 1.6D-01 + 18 0.878676 1 As dxx 21 -0.839845 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.198623D+00 + MO Center= 4.7D-15, -1.8D-13, -5.8D-15, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.707812 1 As dxz 22 0.152109 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.862810D+00 - MO Center= 2.5D-16, -9.8D-17, 4.1D-18, r^2= 1.6D-01 + 19 1.718663 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-2.198623D+00 + MO Center= -3.0D-14, -1.8D-13, -2.0D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.714426 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.862810D+00 - MO Center= -7.7D-17, 6.0D-17, 1.4D-17, r^2= 1.6D-01 + 22 1.692186 1 As dyz 20 0.249945 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-2.198623D+00 + MO Center= 2.6D-14, 2.5D-15, -1.8D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.953075 1 As dxx 21 -0.709075 1 As dyy - 23 -0.244000 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.862810D+00 - MO Center= 3.6D-18, -1.1D-16, 1.8D-17, r^2= 1.6D-01 + 20 1.700776 1 As dxz 22 -0.249575 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-2.198623D+00 + MO Center= 1.8D-16, -5.8D-14, -2.4D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.959338 1 As dzz 21 -0.690266 1 As dyy - 18 -0.269071 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-7.437298D-01 - MO Center= 2.6D-16, -1.5D-16, -1.5D-16, r^2= 1.3D+00 + 23 0.986996 1 As dzz 21 -0.526335 1 As dyy + 18 -0.460661 1 As dxx 22 -0.176726 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-8.494175D-01 + MO Center= -8.0D-16, 2.4D-11, 3.2D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.609373 1 As s 5 0.432195 1 As s - 3 -0.418949 1 As s - - Vector 16 Occ=1.000000D+00 E=-3.516922D-01 - MO Center= 1.5D-18, -1.8D-15, 3.0D-16, r^2= 2.0D+00 + 4 0.606174 1 As s 5 0.415957 1 As s + 3 -0.395421 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.961658D-01 + MO Center= -2.6D-14, 1.2D-11, -1.5D-11, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.745618 1 As px 14 -0.410863 1 As pz - 9 -0.294156 1 As px 15 -0.237998 1 As px - 11 0.162091 1 As pz - - Vector 17 Occ=1.000000D+00 E=-3.516922D-01 - MO Center= -2.3D-16, 1.3D-16, 5.9D-16, r^2= 2.0D+00 + 14 0.850885 1 As pz 11 -0.329982 1 As pz + 17 -0.273944 1 As pz + + Vector 17 Occ=1.000000D+00 E=-3.961658D-01 + MO Center= -5.2D-12, -9.8D-12, 1.6D-11, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.579142 1 As pz 13 0.518617 1 As py - 12 0.349748 1 As px 11 -0.228479 1 As pz - 10 -0.204601 1 As py 17 -0.184860 1 As pz - 16 -0.165540 1 As py - - Vector 18 Occ=1.000000D+00 E=-3.516922D-01 - MO Center= 2.3D-15, -8.5D-16, -7.8D-16, r^2= 2.0D+00 + 13 0.826602 1 As py 10 -0.320565 1 As py + 16 -0.266126 1 As py 12 0.201830 1 As px + + Vector 18 Occ=1.000000D+00 E=-3.961658D-01 + MO Center= 5.3D-12, 1.0D-11, 1.6D-11, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.675123 1 As py 14 -0.471677 1 As pz - 10 -0.266345 1 As py 12 -0.220051 1 As px - 16 -0.215496 1 As py 11 0.186083 1 As pz - 17 0.150557 1 As pz - - Vector 19 Occ=0.000000D+00 E= 2.643023D-01 - MO Center= -5.0D-15, -4.8D-14, 1.4D-14, r^2= 5.6D+00 + 12 0.826602 1 As px 9 -0.320565 1 As px + 15 -0.266125 1 As px 13 -0.201830 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.843519D-01 + MO Center= -7.5D-11, 2.3D-12, -2.0D-12, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.231701 1 As py 13 1.057176 1 As py - 17 -0.363053 1 As pz 14 -0.311611 1 As pz - 10 -0.290513 1 As py - - Vector 20 Occ=0.000000D+00 E= 2.643023D-01 - MO Center= 2.2D-15, -8.0D-15, -2.6D-14, r^2= 5.6D+00 + 15 1.288088 1 As px 12 1.107113 1 As px + 9 -0.299929 1 As px + + Vector 20 Occ=0.000000D+00 E= 2.843519D-01 + MO Center= 7.6D-11, 1.5D-09, -3.2D-12, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.230649 1 As pz 14 1.056273 1 As pz - 16 0.373125 1 As py 13 0.320255 1 As py - 11 -0.290264 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.643023D-01 - MO Center= -3.8D-14, 2.8D-15, -4.1D-15, r^2= 5.6D+00 + 16 1.288087 1 As py 13 1.107112 1 As py + 10 -0.299928 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.843519D-01 + MO Center= -5.8D-13, 9.2D-13, 3.0D-09, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.279958 1 As px 12 1.098596 1 As px - 9 -0.301895 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.727326D-01 - MO Center= 4.1D-14, 5.3D-14, 1.6D-14, r^2= 4.1D+00 + 17 1.289687 1 As pz 14 1.108487 1 As pz + 11 -0.300301 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.863543D-01 + MO Center= -7.1D-13, -1.5D-09, -3.0D-09, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.150428 1 As s 4 -1.738955 1 As s - 24 -0.610896 1 As dxx 27 -0.610896 1 As dyy - 29 -0.610896 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.650388D-01 - MO Center= -2.0D-16, 4.3D-16, -3.2D-16, r^2= 1.8D+00 + 5 3.208329 1 As s 4 -1.724693 1 As s + 24 -0.642269 1 As dxx 27 -0.642269 1 As dyy + 29 -0.642269 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 5.024404D-01 + MO Center= 1.4D-13, -3.5D-12, -1.8D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.551676 1 As dyz 26 -0.705171 1 As dxz - 25 0.471548 1 As dxy 22 -0.382120 1 As dyz - 20 0.173657 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 4.650388D-01 - MO Center= -1.2D-15, 1.9D-15, -3.7D-16, r^2= 1.8D+00 + 29 1.021272 1 As dzz 24 -0.509817 1 As dxx + 27 -0.511455 1 As dyy 23 -0.241032 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 5.024404D-01 + MO Center= -8.6D-13, 1.3D-14, -1.4D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.437799 1 As dxy 28 -0.735122 1 As dyz - 26 -0.657558 1 As dxz 19 -0.354076 1 As dxy - 22 0.181033 1 As dyz 27 -0.163741 1 As dyy - 20 0.161932 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 4.650388D-01 - MO Center= -3.9D-17, -1.7D-17, 2.0D-16, r^2= 1.8D+00 + 26 1.766831 1 As dxz 20 -0.416993 1 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.024404D-01 + MO Center= 5.6D-13, -1.0D-11, -1.4D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.911362 1 As dxx 29 -0.850856 1 As dzz - 18 -0.224434 1 As dxx 23 0.209534 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 4.650388D-01 - MO Center= -3.9D-16, -9.4D-17, 4.8D-17, r^2= 1.8D+00 + 28 1.767270 1 As dyz 22 -0.417097 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.024404D-01 + MO Center= 3.1D-13, -1.0D-11, 3.9D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.004224 1 As dyy 29 -0.562541 1 As dzz - 24 -0.441684 1 As dxx 21 -0.247303 1 As dyy - 26 -0.191278 1 As dxz 25 0.177207 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 4.650388D-01 - MO Center= 2.6D-16, 5.3D-16, 6.6D-16, r^2= 1.8D+00 + 24 0.866960 1 As dxx 27 -0.865786 1 As dyy + 25 -0.354726 1 As dxy 18 -0.204613 1 As dxx + 21 0.204336 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 5.024404D-01 + MO Center= -1.5D-13, -1.0D-11, 4.1D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.469130 1 As dxz 25 0.895445 1 As dxy - 28 0.395403 1 As dyz 20 -0.361792 1 As dxz - 19 -0.220515 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.285846D+00 - MO Center= 3.8D-17, 3.5D-18, -4.1D-17, r^2= 2.5D+00 + 25 1.733133 1 As dxy 19 -0.409040 1 As dxy + 24 0.177653 1 As dxx 27 -0.176904 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.398110D+00 + MO Center= -2.2D-16, 1.1D-12, 4.4D-13, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.406138 1 As s 24 -1.817340 1 As dxx - 27 -1.817340 1 As dyy 29 -1.817340 1 As dzz - 4 0.817677 1 As s 3 -0.599381 1 As s - 2 0.190533 1 As s 18 -0.162353 1 As dxx - 21 -0.162353 1 As dyy 23 -0.162353 1 As dzz - - + 5 3.355092 1 As s 24 -1.807032 1 As dxx + 27 -1.807032 1 As dyy 29 -1.807032 1 As dzz + 4 0.852827 1 As s 3 -0.586784 1 As s + 2 0.188479 1 As s 18 -0.163999 1 As dxx + 21 -0.163999 1 As dyy 23 -0.163999 1 As dzz + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.858414D+01 - MO Center= -2.7D-18, -6.6D-18, 2.5D-17, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.029827D+01 + MO Center= -7.4D-15, -3.5D-15, 1.6D-15, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.879716 1 As px 8 -0.449008 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.190832D+00 - MO Center= 1.5D-18, 7.0D-17, -4.5D-17, r^2= 1.2D-01 + 6 0.859739 1 As px 7 0.488670 1 As py + + Vector 6 Occ=1.000000D+00 E=-8.130643D+00 + MO Center= -4.5D-16, 2.5D-13, 2.8D-13, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.123389 1 As s 2 -0.488567 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.287165D+00 - MO Center= 2.7D-16, -3.2D-17, -3.0D-17, r^2= 1.3D-01 + 3 1.163966 1 As s 2 -0.485572 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.976701D+00 + MO Center= 1.8D-14, 1.4D-14, 1.9D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.884777 1 As px 10 -0.616253 1 As py - 6 0.354079 1 As px 7 -0.246618 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.287165D+00 - MO Center= 3.9D-17, 3.7D-17, -3.2D-17, r^2= 1.3D-01 + 10 1.061347 1 As py 7 0.424861 1 As py + 11 -0.173802 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.976701D+00 + MO Center= -1.5D-14, 1.5D-13, 1.7D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.058101 1 As pz 8 0.423441 1 As pz - 9 -0.189987 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.287165D+00 - MO Center= 9.8D-18, 4.5D-17, -1.6D-17, r^2= 1.3D-01 + 9 1.075368 1 As px 6 0.430473 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.976701D+00 + MO Center= -3.1D-15, 1.1D-13, -3.6D-14, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.880854 1 As py 9 0.592838 1 As px - 7 0.352509 1 As py 6 0.237248 1 As px - 11 0.207415 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.850971D+00 - MO Center= 3.1D-18, 2.6D-18, 2.1D-18, r^2= 1.6D-01 + 11 1.070716 1 As pz 8 0.428611 1 As pz + 10 0.177523 1 As py + + Vector 10 Occ=1.000000D+00 E=-2.185174D+00 + MO Center= -6.9D-16, -2.3D-13, -3.4D-15, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.454346 1 As dyz 20 0.802314 1 As dxz - 19 -0.434332 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.850971D+00 - MO Center= -1.9D-17, 1.0D-17, -2.2D-17, r^2= 1.6D-01 + 18 0.860347 1 As dxx 21 -0.836066 1 As dyy + 19 0.304681 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-2.185174D+00 + MO Center= -6.1D-15, -2.3D-13, -5.9D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.517344 1 As dxz 22 -0.753577 1 As dyz - 19 0.279071 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.850971D+00 - MO Center= -7.1D-17, 2.2D-17, -2.8D-17, r^2= 1.6D-01 + 19 1.696493 1 As dxy 18 -0.154922 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-2.185174D+00 + MO Center= 1.6D-14, -2.3D-13, -2.7D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.636425 1 As dxy 22 0.513763 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.850971D+00 - MO Center= -6.7D-17, 5.2D-18, 4.9D-17, r^2= 1.6D-01 + 22 1.721909 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.185174D+00 + MO Center= -1.0D-14, -1.1D-15, -2.8D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.889380 1 As dzz 18 0.823642 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.850971D+00 - MO Center= 4.5D-17, -3.2D-17, -3.3D-17, r^2= 1.6D-01 + 20 1.722877 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-2.185174D+00 + MO Center= 1.8D-15, -8.2D-14, -3.7D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.988424 1 As dyy 18 -0.551194 1 As dxx - 23 -0.437230 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-6.408515D-01 - MO Center= -8.5D-17, -6.1D-17, -1.5D-16, r^2= 1.2D+00 + 23 0.994920 1 As dzz 21 -0.518820 1 As dyy + 18 -0.476101 1 As dxx + + Vector 15 Occ=1.000000D+00 E=-6.025964D-01 + MO Center= 2.4D-15, -4.9D-11, -6.7D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.646423 1 As s 3 -0.431526 1 As s - 5 0.406059 1 As s - - Vector 16 Occ=0.000000D+00 E=-5.457865D-02 - MO Center= 1.2D-16, 1.5D-15, -4.5D-16, r^2= 2.7D+00 + 4 0.579407 1 As s 5 0.502129 1 As s + 3 -0.414478 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.046937D-03 + MO Center= 3.5D-16, -3.6D-12, -2.9D-12, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.539732 1 As py 16 -0.410606 1 As py - 14 0.336178 1 As pz 17 -0.255751 1 As pz - 10 -0.233001 1 As py - - Vector 17 Occ=0.000000D+00 E=-5.457865D-02 - MO Center= -3.8D-17, 5.1D-17, 8.7D-18, r^2= 2.7D+00 + 15 0.616320 1 As px 12 -0.515169 1 As px + 9 0.234888 1 As px + + Vector 17 Occ=0.000000D+00 E=-1.046937D-03 + MO Center= 2.9D-15, 7.8D-12, 2.5D-12, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.545756 1 As pz 17 -0.415189 1 As pz - 13 -0.301764 1 As py 11 -0.235601 1 As pz - 16 0.229570 1 As py 12 0.172343 1 As px - - Vector 18 Occ=0.000000D+00 E=-5.457865D-02 - MO Center= -9.8D-16, -4.8D-16, 1.2D-16, r^2= 2.7D+00 + 16 0.556462 1 As py 13 -0.465135 1 As py + 17 0.264953 1 As pz 14 -0.221469 1 As pz + 10 0.212076 1 As py + + Vector 18 Occ=0.000000D+00 E=-1.046937D-03 + MO Center= 9.9D-16, -3.1D-11, 5.5D-11, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.612066 1 As px 15 -0.465634 1 As px - 9 -0.264227 1 As px 13 0.190370 1 As py - - Vector 19 Occ=0.000000D+00 E= 2.464873D-01 - MO Center= -7.8D-16, -2.9D-15, -5.3D-15, r^2= 4.9D+00 + 17 0.556462 1 As pz 14 -0.465135 1 As pz + 16 -0.264953 1 As py 13 0.221469 1 As py + 11 0.212076 1 As pz + + Vector 19 Occ=0.000000D+00 E= 3.097255D-01 + MO Center= 3.3D-14, -1.4D-09, -5.1D-10, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.071379 1 As pz 17 1.058003 1 As pz - 13 0.603069 1 As py 16 0.595539 1 As py - 11 -0.310518 1 As pz 10 -0.174787 1 As py - 12 0.150363 1 As px - - Vector 20 Occ=0.000000D+00 E= 2.464873D-01 - MO Center= 3.5D-16, 5.6D-15, -3.3D-15, r^2= 4.9D+00 + 5 3.261997 1 As s 4 -1.719552 1 As s + 24 -0.676058 1 As dxx 27 -0.676058 1 As dyy + 29 -0.676058 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.510720D-01 + MO Center= -5.1D-14, -1.0D-12, -1.5D-12, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.075320 1 As py 16 1.061895 1 As py - 14 -0.612522 1 As pz 17 -0.604875 1 As pz - 10 -0.311660 1 As py 11 0.177527 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.464873D-01 - MO Center= -1.8D-14, 1.7D-15, 1.6D-15, r^2= 4.9D+00 + 12 1.298981 1 As px 15 1.165544 1 As px + 9 -0.379322 1 As px + + Vector 21 Occ=0.000000D+00 E= 3.510720D-01 + MO Center= 1.8D-14, 1.3D-09, 6.4D-10, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.228368 1 As px 15 1.213032 1 As px - 9 -0.356018 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.935517D-01 - MO Center= 1.9D-14, -4.3D-15, 7.0D-15, r^2= 4.3D+00 + 13 1.171244 1 As py 16 1.050929 1 As py + 14 0.561729 1 As pz 17 0.504025 1 As pz + 10 -0.342021 1 As py 11 -0.164033 1 As pz + + Vector 22 Occ=0.000000D+00 E= 3.510720D-01 + MO Center= -4.0D-17, 6.5D-11, -1.4D-10, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.329287 1 As s 4 -1.671512 1 As s - 24 -0.705027 1 As dxx 27 -0.705027 1 As dyy - 29 -0.705027 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 5.514476D-01 - MO Center= 2.3D-17, -7.1D-17, 1.6D-17, r^2= 1.8D+00 + 14 1.171244 1 As pz 17 1.050929 1 As pz + 13 -0.561729 1 As py 16 -0.504025 1 As py + 11 -0.342021 1 As pz 10 0.164033 1 As py + + Vector 23 Occ=0.000000D+00 E= 6.115170D-01 + MO Center= -2.3D-14, 4.7D-12, -3.3D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.614694 1 As dxy 26 -0.700567 1 As dxz - 19 -0.392288 1 As dxy 20 0.170202 1 As dxz - 28 -0.155513 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 5.514476D-01 - MO Center= -1.2D-17, -8.2D-16, 6.8D-16, r^2= 1.8D+00 + 24 0.883351 1 As dxx 27 -0.886160 1 As dyy + 18 -0.199592 1 As dxx 21 0.200227 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 6.115170D-01 + MO Center= 2.4D-15, 4.7D-12, -5.2D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.003396 1 As dzz 27 -0.665420 1 As dyy - 24 -0.337976 1 As dxx 23 -0.243774 1 As dzz - 21 0.161663 1 As dyy - - Vector 25 Occ=0.000000D+00 E= 5.514476D-01 - MO Center= 7.9D-17, -1.2D-15, -1.0D-16, r^2= 1.8D+00 + 25 1.769475 1 As dxy 19 -0.399811 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 6.115170D-01 + MO Center= 1.7D-12, 4.1D-12, 4.6D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.961822 1 As dxx 27 -0.773764 1 As dyy - 18 -0.233673 1 As dxx 21 0.187985 1 As dyy - 29 -0.188057 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 5.514476D-01 - MO Center= 6.1D-17, 1.6D-17, -3.4D-17, r^2= 1.8D+00 + 28 1.630688 1 As dyz 26 0.686765 1 As dxz + 22 -0.368452 1 As dyz 20 -0.155174 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 6.115170D-01 + MO Center= -1.7D-12, 7.8D-13, 4.6D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.542983 1 As dxz 25 0.712984 1 As dxy - 28 0.484553 1 As dyz 20 -0.374866 1 As dxz - 19 -0.173219 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 5.514476D-01 - MO Center= -3.4D-17, 1.4D-16, -1.9D-16, r^2= 1.8D+00 + 26 1.630764 1 As dxz 28 -0.686644 1 As dyz + 20 -0.368469 1 As dxz 22 0.155146 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 6.115170D-01 + MO Center= -1.6D-15, 1.5D-12, 6.0D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.693902 1 As dyz 26 -0.505695 1 As dxz - 22 -0.411531 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.314941D+00 - MO Center= 5.9D-16, 4.8D-18, 1.7D-17, r^2= 2.4D+00 + 29 1.021561 1 As dzz 24 -0.513120 1 As dxx + 27 -0.508441 1 As dyy 23 -0.230820 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.426402D+00 + MO Center= -7.4D-16, 2.6D-11, 6.0D-12, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.242245 1 As s 24 -1.785257 1 As dxx - 27 -1.785257 1 As dyy 29 -1.785257 1 As dzz - 4 0.895015 1 As s 3 -0.588619 1 As s - 2 0.195329 1 As s 18 -0.160189 1 As dxx - 21 -0.160189 1 As dyy 23 -0.160189 1 As dzz - + 5 3.292332 1 As s 24 -1.796624 1 As dxx + 27 -1.796624 1 As dyy 29 -1.796624 1 As dzz + 4 0.883113 1 As s 3 -0.571226 1 As s + 2 0.190963 1 As s 18 -0.168672 1 As dxx + 21 -0.168672 1 As dyy 23 -0.168672 1 As dzz + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 8 9 7 10 - overlap 1.000 1.000 0.839 0.810 0.858 1.000 0.986 0.806 0.818 0.803 + beta 1 2 5 4 3 6 9 8 7 10 + overlap 1.000 1.000 0.946 0.874 0.900 1.000 0.998 0.966 0.963 0.986 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 18 16 17 20 19 - overlap 0.846 0.954 0.759 0.761 1.000 0.864 0.773 0.891 0.957 0.942 + beta 11 12 13 14 15 18 17 16 20 21 + overlap 0.985 0.979 0.983 0.996 1.000 0.869 0.844 0.934 0.961 0.866 alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 27 23 24 25 26 28 29 - overlap 0.967 0.999 0.946 0.921 0.717 0.697 0.992 0.999 1.000 + beta 22 19 27 26 25 23 24 28 29 + overlap 0.867 1.000 1.000 0.903 0.904 0.980 0.980 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 6.3s wall: 6.3s + = 3.7509 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.87E-4 2.88E-4 2.89E-4 4.82E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.40E-2 6.52E-2 6.70E-2 6.77E-2 6.77E-2 6.77E-2 6.77E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.72 0.72 0.73 0.73 0.73 0.73 0.12 0.0 0.0 0.0 +dft:xcrho 42 63 96 0.24 0.25 0.25 0.24 0.25 0.25 2.65E-3 0.0 0.0 0.0 +dft:tabcd 42 63 96 0.15 0.16 0.16 0.14 0.16 0.16 1.70E-3 0.0 0.0 0.0 +dft:ebf 42 63 96 4.60E-2 4.75E-2 5.00E-2 4.44E-2 4.61E-2 4.80E-2 5.00E-4 0.0 0.0 0.0 +dft:excf 42 63 96 8.50E-2 8.97E-2 9.20E-2 8.72E-2 8.79E-2 8.89E-2 9.26E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 1.81E-3 1.81E-3 1.82E-3 1.40E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.72E-5 4.88E-5 5.15E-5 8.58E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.50E-3 6.00E-3 4.82E-3 4.82E-3 4.83E-3 8.05E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.72 0.72 0.73 0.73 0.73 0.73 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.00E-3 2.00E-3 3.67E-3 3.76E-3 3.80E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.75E-3 8.00E-3 9.23E-3 9.24E-3 9.25E-3 9.25E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.80 0.80 0.81 0.82 0.82 0.82 0.82 0.0 0.0 0.0 +dft:total 1 1 1 0.81 0.82 0.82 0.83 0.83 0.83 0.83 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm05 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F T F F F 1.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -63712,12 +36992,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M05 Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -63729,7 +37009,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -63744,7 +37024,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -63753,23 +37033,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 S12g (M Swart, Chem.Phys.Lett. (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.84432515 C8 coefficient - 1.17755954 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -63778,2503 +37047,430 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 38.0 + Time prior to 1st pass: 38.0 - Time after variat. SCF: 923.5 - Time prior to 1st pass: 923.5 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.5476406088 -2.24D+03 1.99D-02 5.75D-02 924.8 - 6.07D-03 4.40D-02 - d= 0,ls=0.0,diis 2 -2235.5639612753 -1.63D-02 7.53D-03 4.28D-03 926.0 - 4.24D-03 2.20D-03 - d= 0,ls=0.0,diis 3 -2235.5665155236 -2.55D-03 2.04D-03 1.12D-03 927.1 - 1.05D-03 8.02D-04 - d= 0,ls=0.0,diis 4 -2235.5670924618 -5.77D-04 1.21D-04 1.56D-06 928.4 - 5.27D-05 9.55D-07 - d= 0,ls=0.0,diis 5 -2235.5670936405 -1.18D-06 4.81D-06 4.56D-09 929.6 - 5.05D-06 2.70D-09 - d= 0,ls=0.0,diis 6 -2235.5670936437 -3.18D-09 7.74D-08 9.50D-13 930.8 - 4.74D-08 2.40D-13 + d= 0,ls=0.0,diis 1 -2235.4396162056 -2.24D+03 1.37D-02 2.87D-02 38.1 + 4.54D-03 1.07D-02 + d= 0,ls=0.0,diis 2 -2235.4626952930 -2.31D-02 3.55D-03 2.66D-03 38.2 + 1.65D-03 1.25D-03 + d= 0,ls=0.0,diis 3 -2235.4645710835 -1.88D-03 1.59D-03 1.93D-04 38.4 + 1.27D-03 1.09D-04 + d= 0,ls=0.0,diis 4 -2235.4648446039 -2.74D-04 3.09D-04 3.91D-06 38.5 + 9.88D-04 2.58D-05 + d= 0,ls=0.0,diis 5 -2235.4648736398 -2.90D-05 4.43D-05 9.28D-08 38.6 + 2.29D-04 9.67D-07 + d= 0,ls=0.0,diis 6 -2235.4648745997 -9.60D-07 1.25D-06 2.01D-10 38.7 + 1.42D-06 8.53D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2235.567093643680 - One electron energy = -3111.449682410634 - Coulomb energy = 958.960720539142 - Exchange-Corr. energy = -83.078131772188 + Total DFT energy = -2235.464874599676 + One electron energy = -3112.665989603720 + Coulomb energy = 960.264831441878 + Exchange-Corr. energy = -83.063716437834 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 33.000000010510 - - Total iterative time = 7.3s + Numeric. integr. density = 33.000000008039 + Total iterative time = 0.7s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.771022D+01 - MO Center= 2.2D-17, -9.3D-18, 6.0D-18, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.032491D+01 + MO Center= -2.7D-17, -2.1D-14, 2.2D-14, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.742976 1 As pz 7 -0.632093 1 As py - 6 -0.186138 1 As px - - Vector 6 Occ=1.000000D+00 E=-6.856189D+00 - MO Center= 1.4D-16, -5.5D-17, 1.4D-16, r^2= 1.2D-01 + 8 -0.707152 1 As pz 7 0.696796 1 As py + + Vector 6 Occ=1.000000D+00 E=-8.163927D+00 + MO Center= -2.1D-16, 3.3D-13, -3.3D-13, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.141037 1 As s 2 -0.487550 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.942453D+00 - MO Center= -8.2D-17, -7.7D-17, 9.8D-17, r^2= 1.3D-01 + 3 1.171046 1 As s 2 -0.485000 1 As s + + Vector 7 Occ=1.000000D+00 E=-6.010878D+00 + MO Center= 3.6D-15, -1.0D-13, 1.1D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.047757 1 As pz 8 0.418528 1 As pz - 9 0.278746 1 As px - - Vector 8 Occ=1.000000D+00 E=-4.942453D+00 - MO Center= -1.2D-16, 2.0D-16, -8.5D-17, r^2= 1.3D-01 + 11 -0.775787 1 As pz 10 0.759910 1 As py + 8 -0.310393 1 As pz 7 0.304041 1 As py + + Vector 8 Occ=1.000000D+00 E=-6.010878D+00 + MO Center= -2.5D-15, 1.6D-13, -1.6D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.822480 1 As px 10 -0.666860 1 As py - 6 0.328541 1 As px 7 -0.266378 1 As py - 11 -0.234333 1 As pz - - Vector 9 Occ=1.000000D+00 E=-4.942453D+00 - MO Center= 4.4D-17, -1.8D-16, -1.1D-16, r^2= 1.3D-01 + 9 1.053205 1 As px 6 0.421389 1 As px + 11 -0.192346 1 As pz 10 -0.182147 1 As py + + Vector 9 Occ=1.000000D+00 E=-6.010878D+00 + MO Center= -1.2D-15, 1.5D-13, -1.6D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.854863 1 As py 9 0.649550 1 As px - 7 0.341476 1 As py 6 0.259464 1 As px - 11 -0.152912 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.583590D+00 - MO Center= 7.6D-17, 1.5D-16, 1.1D-16, r^2= 1.6D-01 + 10 0.754171 1 As py 11 0.735236 1 As pz + 7 0.301745 1 As py 8 0.294169 1 As pz + 9 0.264705 1 As px + + Vector 10 Occ=1.000000D+00 E=-2.200898D+00 + MO Center= -4.5D-16, -3.2D-13, 3.2D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.357400 1 As dxy 20 1.042676 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.583590D+00 - MO Center= 6.3D-17, 1.4D-16, 8.4D-17, r^2= 1.6D-01 + 22 1.487673 1 As dyz 18 0.499230 1 As dxx + 21 -0.251974 1 As dyy 23 -0.247256 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-2.200898D+00 + MO Center= 5.5D-16, -2.4D-13, 2.3D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.371373 1 As dyz 20 0.862719 1 As dxz - 19 -0.563720 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.583590D+00 - MO Center= 5.4D-17, -9.5D-18, 4.9D-17, r^2= 1.6D-01 + 19 1.163625 1 As dxy 20 -1.155383 1 As dxz + 21 -0.261052 1 As dyy 23 0.260452 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-2.200898D+00 + MO Center= -1.9D-16, -2.4D-13, 2.4D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.053793 1 As dxz 22 -1.025681 1 As dyz - 19 -0.883651 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.583590D+00 - MO Center= -1.4D-16, -6.2D-17, 2.1D-17, r^2= 1.6D-01 + 21 0.819416 1 As dyy 23 -0.820374 1 As dzz + 19 0.370551 1 As dxy 20 -0.366945 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-2.200898D+00 + MO Center= 2.8D-16, 2.2D-16, 2.2D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.964959 1 As dxx 21 -0.672288 1 As dyy - 23 -0.292671 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.583590D+00 - MO Center= 2.7D-17, -6.9D-17, -1.2D-16, r^2= 1.6D-01 + 22 -0.807147 1 As dyz 18 0.802553 1 As dxx + 20 0.435475 1 As dxz 19 0.433020 1 As dxy + 21 -0.400798 1 As dyy 23 -0.401754 1 As dzz + + Vector 14 Occ=1.000000D+00 E=-2.200898D+00 + MO Center= -5.7D-17, 6.6D-16, 6.7D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.946068 1 As dzz 21 -0.727150 1 As dyy - 18 -0.218918 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-5.450643D-01 - MO Center= -1.1D-16, -1.0D-15, -1.4D-15, r^2= 1.3D+00 + 20 1.140923 1 As dxz 19 1.132276 1 As dxy + 22 0.310180 1 As dyz 18 -0.306015 1 As dxx + 23 0.153548 1 As dzz 21 0.152467 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-8.410991D-01 + MO Center= 7.9D-16, -1.2D-11, 1.2D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.648366 1 As s 3 -0.402700 1 As s - 5 0.404137 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.207117D-01 - MO Center= 1.1D-16, -7.5D-16, 8.5D-16, r^2= 2.1D+00 + 4 0.611307 1 As s 5 0.394322 1 As s + 3 -0.381727 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.863995D-01 + MO Center= 3.6D-16, 6.7D-13, -6.7D-13, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.825404 1 As pz 11 -0.324468 1 As pz - 17 -0.299485 1 As pz - - Vector 17 Occ=1.000000D+00 E=-2.207117D-01 - MO Center= 4.6D-16, 9.1D-17, -2.5D-16, r^2= 2.1D+00 + 13 0.607607 1 As py 14 0.607580 1 As pz + 10 -0.234084 1 As py 11 -0.234074 1 As pz + 16 -0.185476 1 As py 17 -0.185468 1 As pz + + Vector 17 Occ=1.000000D+00 E=-3.863995D-01 + MO Center= 4.9D-16, 6.7D-13, -6.7D-13, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.654959 1 As px 13 0.506383 1 As py - 9 -0.257466 1 As px 15 -0.237641 1 As px - 10 -0.199061 1 As py 16 -0.183733 1 As py - - Vector 18 Occ=1.000000D+00 E=-2.207117D-01 - MO Center= -3.2D-16, 9.9D-16, -4.7D-16, r^2= 2.1D+00 + 12 0.859267 1 As px 9 -0.331037 1 As px + 15 -0.262297 1 As px + + Vector 18 Occ=1.000000D+00 E=-3.863995D-01 + MO Center= -5.4D-16, 3.5D-11, -3.5D-11, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.653380 1 As py 12 -0.504423 1 As px - 10 -0.256845 1 As py 16 -0.237069 1 As py - 9 0.198290 1 As px 15 0.183022 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.539579D-01 - MO Center= 7.1D-13, -2.0D-13, -6.6D-13, r^2= 4.1D+00 + 13 0.608468 1 As py 14 -0.608495 1 As pz + 10 -0.234415 1 As py 11 0.234426 1 As pz + 16 -0.185739 1 As py 17 0.185747 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.970916D-01 + MO Center= 1.9D-13, 1.0D-12, -1.1D-12, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.099839 1 As s 4 -1.743987 1 As s - 24 -0.579480 1 As dxx 27 -0.579480 1 As dyy - 29 -0.579480 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.547393D-01 - MO Center= -1.9D-14, 1.4D-13, 6.9D-13, r^2= 5.5D+00 + 15 1.252880 1 As px 12 1.067654 1 As px + 9 -0.287565 1 As px 16 -0.223383 1 As py + 17 -0.222983 1 As pz 13 -0.190358 1 As py + 14 -0.190017 1 As pz + + Vector 20 Occ=0.000000D+00 E= 2.970916D-01 + MO Center= -1.5D-13, 6.4D-13, -1.5D-12, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.258985 1 As pz 14 1.104006 1 As pz - 11 -0.302708 1 As pz 16 0.248684 1 As py - 13 0.218071 1 As py - - Vector 21 Occ=0.000000D+00 E= 1.547393D-01 - MO Center= -6.9D-13, 1.7D-14, -2.3D-14, r^2= 5.5D+00 + 16 0.886561 1 As py 17 0.885279 1 As pz + 13 0.755491 1 As py 14 0.754399 1 As pz + 15 0.315629 1 As px 12 0.268966 1 As px + 10 -0.203486 1 As py 11 -0.203192 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.970916D-01 + MO Center= -3.7D-14, -6.3D-10, 6.3D-10, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.282662 1 As px 12 1.124768 1 As px - 9 -0.308401 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.547393D-01 - MO Center= 1.7D-15, 4.8D-14, -9.3D-15, r^2= 5.5D+00 + 16 0.912930 1 As py 17 -0.914270 1 As pz + 13 0.777962 1 As py 14 -0.779104 1 As pz + 10 -0.209538 1 As py 11 0.209846 1 As pz + + Vector 22 Occ=0.000000D+00 E= 3.114204D-01 + MO Center= -2.8D-15, 6.1D-10, -6.1D-10, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.259031 1 As py 13 1.104046 1 As py - 10 -0.302719 1 As py 17 -0.247559 1 As pz - 14 -0.217085 1 As pz - - Vector 23 Occ=0.000000D+00 E= 3.227331D-01 - MO Center= 3.1D-16, -3.2D-17, 4.0D-16, r^2= 1.8D+00 + 5 3.238329 1 As s 4 -1.714035 1 As s + 24 -0.657941 1 As dxx 27 -0.657941 1 As dyy + 29 -0.657941 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 5.167169D-01 + MO Center= -1.4D-15, 1.4D-15, 1.4D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.373219 1 As dyz 25 1.025508 1 As dxy - 22 -0.336651 1 As dyz 26 -0.270014 1 As dxz - 19 -0.251408 1 As dxy 29 -0.194873 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 3.227331D-01 - MO Center= -2.1D-16, 1.1D-16, 3.7D-16, r^2= 1.8D+00 + 25 1.142336 1 As dxy 26 1.143721 1 As dxz + 24 0.359707 1 As dxx 28 -0.359113 1 As dyz + 19 -0.267702 1 As dxy 20 -0.268027 1 As dxz + 29 -0.180609 1 As dzz 27 -0.179098 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 5.167169D-01 + MO Center= 2.0D-15, 2.7D-15, 2.7D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -1.042642 1 As dyz 25 1.037428 1 As dxy - 26 -0.793825 1 As dxz 29 -0.291350 1 As dzz - 24 0.286743 1 As dxx 22 0.255608 1 As dyz - 19 -0.254330 1 As dxy 20 0.194609 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 3.227331D-01 - MO Center= -1.2D-16, 4.8D-17, 2.3D-16, r^2= 1.8D+00 + 24 0.809154 1 As dxx 28 -0.805499 1 As dyz + 25 -0.508593 1 As dxy 26 -0.508393 1 As dxz + 29 -0.406165 1 As dzz 27 -0.402989 1 As dyy + 18 -0.189622 1 As dxx 22 0.188766 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 5.167169D-01 + MO Center= -2.3D-15, -1.7D-12, 1.7D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.141620 1 As dxz 24 0.765606 1 As dxx - 27 -0.435355 1 As dyy 29 -0.330251 1 As dzz - 20 -0.279873 1 As dxz 25 0.231526 1 As dxy - 18 -0.187691 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 3.227331D-01 - MO Center= -6.1D-16, 4.2D-16, 6.5D-16, r^2= 1.8D+00 + 27 0.873601 1 As dyy 29 -0.873651 1 As dzz + 21 -0.204725 1 As dyy 23 0.204737 1 As dzz + 25 -0.196645 1 As dxy 26 0.196338 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 5.167169D-01 + MO Center= -1.6D-14, -1.7D-12, 1.7D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.969042 1 As dxy 26 0.910230 1 As dxz - 24 -0.578033 1 As dxx 29 0.533528 1 As dzz - 28 -0.344531 1 As dyz 19 -0.237565 1 As dxy - 20 -0.223147 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 3.227331D-01 - MO Center= -1.1D-16, -5.0D-16, 4.0D-16, r^2= 1.8D+00 + 25 1.236056 1 As dxy 26 -1.234912 1 As dxz + 19 -0.289665 1 As dxy 20 0.289397 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 5.167169D-01 + MO Center= 1.8D-14, -3.7D-12, 3.7D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.913717 1 As dyy 29 -0.725267 1 As dzz - 26 0.541194 1 As dxz 21 -0.224002 1 As dyy - 24 -0.188450 1 As dxx 28 -0.186733 1 As dyz - 23 0.177802 1 As dzz - - Vector 28 Occ=0.000000D+00 E= 1.117739D+00 - MO Center= -4.4D-16, 2.3D-17, -2.6D-16, r^2= 2.6D+00 + 28 1.533706 1 As dyz 24 0.509176 1 As dxx + 22 -0.359419 1 As dyz 27 -0.257017 1 As dyy + 29 -0.252159 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.426326D+00 + MO Center= 6.6D-17, -1.6D-12, 1.6D-12, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.446416 1 As s 24 -1.820751 1 As dxx - 27 -1.820751 1 As dyy 29 -1.820751 1 As dzz - 4 0.769987 1 As s 3 -0.630781 1 As s - 2 0.179830 1 As s - - + 5 3.329470 1 As s 24 -1.801057 1 As dxx + 27 -1.801057 1 As dyy 29 -1.801057 1 As dzz + 4 0.868943 1 As s 3 -0.588445 1 As s + 2 0.189403 1 As s 18 -0.162507 1 As dxx + 21 -0.162507 1 As dyy 23 -0.162507 1 As dzz + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.770587D+01 - MO Center= -8.2D-18, 1.5D-17, 1.1D-18, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.031402D+01 + MO Center= 2.4D-16, 9.9D-16, -8.5D-16, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.822919 1 As py 6 -0.507437 1 As px - 8 -0.226978 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.851297D+00 - MO Center= -1.4D-18, 1.7D-16, -1.5D-16, r^2= 1.2D-01 + 6 0.955023 1 As px 8 0.195140 1 As pz + 7 0.188089 1 As py + + Vector 6 Occ=1.000000D+00 E=-8.147516D+00 + MO Center= -1.6D-17, 5.6D-13, -5.6D-13, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.139866 1 As s 2 -0.487695 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.936962D+00 - MO Center= -8.5D-17, -2.4D-16, -6.9D-17, r^2= 1.3D-01 + 3 1.166875 1 As s 2 -0.485119 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.989896D+00 + MO Center= -1.4D-15, -3.2D-13, 3.2D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.010818 1 As pz 8 0.403738 1 As pz - 9 0.283616 1 As px 10 -0.273402 1 As py - - Vector 8 Occ=1.000000D+00 E=-4.936962D+00 - MO Center= 4.2D-17, -5.8D-17, 1.7D-17, r^2= 1.3D-01 + 10 0.767026 1 As py 11 -0.768168 1 As pz + 7 0.306964 1 As py 8 -0.307421 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.989896D+00 + MO Center= 2.7D-16, 1.8D-13, -1.8D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.015458 1 As px 6 0.405591 1 As px - 11 -0.334643 1 As pz 10 -0.183844 1 As py - - Vector 9 Occ=1.000000D+00 E=-4.936962D+00 - MO Center= 1.2D-17, -7.6D-17, -2.9D-17, r^2= 1.3D-01 + 10 0.735036 1 As py 11 0.733039 1 As pz + 9 -0.317476 1 As px 7 0.294162 1 As py + 8 0.293363 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.989896D+00 + MO Center= 8.1D-16, 1.8D-13, -1.8D-13, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.033631 1 As py 7 0.412849 1 As py - 9 0.255630 1 As px 11 0.207847 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.575427D+00 - MO Center= 4.6D-17, -8.2D-17, -1.1D-16, r^2= 1.6D-01 + 9 1.038084 1 As px 6 0.415442 1 As px + 11 0.225804 1 As pz 10 0.223178 1 As py + + Vector 10 Occ=1.000000D+00 E=-2.192688D+00 + MO Center= -1.9D-16, -1.8D-13, 1.8D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.612948 1 As dyz 20 -0.524523 1 As dxz - 19 -0.248348 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.575427D+00 - MO Center= 4.1D-17, 1.2D-17, 2.5D-17, r^2= 1.6D-01 + 22 1.490568 1 As dyz 18 0.500320 1 As dxx + 21 -0.254395 1 As dyy 23 -0.245925 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-2.192688D+00 + MO Center= 5.9D-16, -1.3D-13, 1.3D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.636360 1 As dxz 22 0.521759 1 As dyz - - Vector 12 Occ=1.000000D+00 E=-1.575427D+00 - MO Center= 3.2D-17, 9.5D-17, 2.3D-18, r^2= 1.6D-01 + 19 1.216416 1 As dxy 20 -1.215898 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.192688D+00 + MO Center= -4.5D-17, -1.3D-13, 1.3D-13, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.699343 1 As dxy 22 0.257535 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.575427D+00 - MO Center= 1.3D-16, -1.5D-17, -5.3D-17, r^2= 1.6D-01 + 21 0.859081 1 As dyy 23 -0.860810 1 As dzz + + Vector 13 Occ=1.000000D+00 E=-2.192688D+00 + MO Center= -6.1D-17, 2.9D-16, 3.0D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.961492 1 As dxx 21 -0.683845 1 As dyy - 23 -0.277647 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.575427D+00 - MO Center= -3.2D-18, 2.2D-17, 1.1D-16, r^2= 1.6D-01 + 22 -0.865975 1 As dyz 18 0.859999 1 As dxx + 21 -0.429243 1 As dyy 23 -0.430756 1 As dzz + + Vector 14 Occ=1.000000D+00 E=-2.192688D+00 + MO Center= -1.3D-16, 1.0D-16, 1.0D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.952472 1 As dzz 21 -0.717337 1 As dyy - 18 -0.235135 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-4.550754D-01 - MO Center= 3.3D-16, -6.6D-16, -1.2D-15, r^2= 1.3D+00 + 19 1.218158 1 As dxy 20 1.218528 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-6.177077D-01 + MO Center= 4.9D-17, -1.4D-12, 1.4D-12, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.638233 1 As s 5 0.501274 1 As s - 3 -0.436028 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.323417D-01 - MO Center= -8.2D-16, -7.0D-16, 5.6D-16, r^2= 2.3D+00 + 4 0.537859 1 As s 5 0.469657 1 As s + 3 -0.421662 1 As s + + Vector 16 Occ=0.000000D+00 E=-9.538644D-03 + MO Center= 3.1D-16, -1.2D-11, 1.2D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.623191 1 As pz 12 -0.403265 1 As px - 17 -0.301538 1 As pz 11 -0.250273 1 As pz - 15 0.195125 1 As px 13 -0.185361 1 As py - 9 0.161951 1 As px - - Vector 17 Occ=0.000000D+00 E=-1.323417D-01 - MO Center= 4.2D-16, -2.7D-16, 6.6D-18, r^2= 2.3D+00 + 13 0.434726 1 As py 14 -0.434796 1 As pz + 16 -0.370213 1 As py 17 0.370272 1 As pz + 10 -0.186360 1 As py 11 0.186390 1 As pz + + Vector 17 Occ=0.000000D+00 E=-9.538644D-03 + MO Center= 6.6D-16, -1.0D-12, 1.0D-12, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.567794 1 As px 14 0.443821 1 As pz - 15 -0.274734 1 As px 13 0.256869 1 As py - 9 -0.228025 1 As px 17 -0.214748 1 As pz - 11 -0.178238 1 As pz - - Vector 18 Occ=0.000000D+00 E=-1.323417D-01 - MO Center= 5.9D-16, -7.5D-16, 7.0D-16, r^2= 2.3D+00 + 12 0.495993 1 As px 15 -0.422388 1 As px + 13 -0.256943 1 As py 14 -0.256915 1 As pz + 16 0.218812 1 As py 17 0.218789 1 As pz + 9 -0.212624 1 As px + + Vector 18 Occ=0.000000D+00 E=-9.538644D-03 + MO Center= -6.8D-16, -1.0D-12, 1.0D-12, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.696425 1 As py 16 -0.336974 1 As py - 12 -0.316758 1 As px 10 -0.279683 1 As py - 15 0.153267 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.030233D-01 - MO Center= -1.6D-14, -5.2D-14, 2.8D-15, r^2= 4.1D+00 + 12 0.363353 1 As px 13 0.350754 1 As py + 14 0.350687 1 As pz 15 -0.309431 1 As px + 16 -0.298702 1 As py 17 -0.298645 1 As pz + 9 -0.155763 1 As px 10 -0.150362 1 As py + 11 -0.150333 1 As pz + + Vector 19 Occ=0.000000D+00 E= 3.526769D-01 + MO Center= 8.6D-15, -1.1D-10, 1.1D-10, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.090689 1 As s 4 -1.748926 1 As s - 24 -0.577550 1 As dxx 27 -0.577550 1 As dyy - 29 -0.577550 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.107136D-01 - MO Center= 2.3D-16, 4.0D-16, 4.0D-15, r^2= 5.3D+00 + 5 3.059522 1 As s 4 -1.785039 1 As s + 24 -0.569038 1 As dxx 27 -0.569038 1 As dyy + 29 -0.569038 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.943347D-01 + MO Center= 2.8D-13, 8.3D-13, -6.5D-15, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.254250 1 As pz 14 1.159039 1 As pz - 11 -0.322616 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.107136D-01 - MO Center= 1.7D-14, 3.2D-16, -1.2D-15, r^2= 5.3D+00 + 13 0.803411 1 As py 14 0.796746 1 As pz + 16 0.774702 1 As py 17 0.768275 1 As pz + 12 0.542624 1 As px 15 0.523233 1 As px + 10 -0.230282 1 As py 11 -0.228371 1 As pz + 9 -0.155532 1 As px + + Vector 21 Occ=0.000000D+00 E= 3.943347D-01 + MO Center= -2.6D-13, 5.0D-13, -3.3D-13, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.261594 1 As px 12 1.165825 1 As px - 9 -0.324505 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.107136D-01 - MO Center= -1.5D-15, 5.1D-14, -5.6D-15, r^2= 5.3D+00 + 12 1.131492 1 As px 15 1.091059 1 As px + 13 -0.385128 1 As py 14 -0.382252 1 As pz + 16 -0.371366 1 As py 17 -0.368593 1 As pz + 9 -0.324320 1 As px + + Vector 22 Occ=0.000000D+00 E= 3.943347D-01 + MO Center= -2.8D-14, 1.2D-10, -1.2D-10, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.257291 1 As py 13 1.161849 1 As py - 10 -0.323398 1 As py - - Vector 23 Occ=0.000000D+00 E= 4.233639D-01 - MO Center= -9.1D-16, 9.8D-16, -1.6D-17, r^2= 1.8D+00 + 14 -0.890950 1 As pz 13 0.883697 1 As py + 17 -0.859113 1 As pz 16 0.852119 1 As py + 11 0.255373 1 As pz 10 -0.253294 1 As py + + Vector 23 Occ=0.000000D+00 E= 5.749886D-01 + MO Center= -1.2D-14, 8.7D-13, -8.9D-13, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.451691 1 As dxy 29 0.508533 1 As dzz - 28 0.484657 1 As dyz 19 -0.346570 1 As dxy - 24 -0.271618 1 As dxx 27 -0.236915 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 4.233639D-01 - MO Center= 2.2D-16, 2.3D-16, -8.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.525570 1 As dyz 24 0.448937 1 As dxx - 29 -0.393019 1 As dzz 22 -0.364208 1 As dyz - 26 0.281857 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 4.233639D-01 - MO Center= 1.6D-16, 6.5D-16, 5.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.976856 1 As dxy 29 -0.733971 1 As dzz - 28 -0.535813 1 As dyz 27 0.482280 1 As dyy - 26 0.467573 1 As dxz 24 0.251691 1 As dxx - 19 -0.233211 1 As dxy 23 0.175225 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 4.233639D-01 - MO Center= 2.5D-16, 5.5D-16, 9.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.839289 1 As dxx 27 -0.814307 1 As dyy - 28 -0.499381 1 As dyz 26 -0.314941 1 As dxz - 25 0.210855 1 As dxy 18 -0.200368 1 As dxx - 21 0.194404 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 4.233639D-01 - MO Center= 7.3D-17, -1.1D-16, 3.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.649869 1 As dxz 20 -0.393883 1 As dxz - 29 0.301141 1 As dzz 27 -0.296898 1 As dyy - 28 -0.174782 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.178124D+00 - MO Center= 2.6D-17, 2.9D-16, -2.1D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.442922 1 As s 24 -1.822004 1 As dxx - 27 -1.822004 1 As dyy 29 -1.822004 1 As dzz - 4 0.754053 1 As s 3 -0.622029 1 As s - 2 0.176818 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 4 6 7 8 9 12 - overlap 1.000 1.000 0.692 0.869 0.722 1.000 0.973 0.881 0.865 0.769 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 10 13 14 15 16 17 18 19 20 - overlap 0.734 0.672 0.995 1.000 1.000 0.796 0.786 0.969 1.000 0.990 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 24 25 27 23 25 28 29 - overlap 0.992 0.993 0.688 0.568 0.611 0.634 0.678 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7507 (Exact = 3.7500) - - - Task times cpu: 7.9s wall: 8.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.25000000 Hartree-Fock Exchange - 1.00000000 S12h (M Swart, Chem.Phys.Lett. (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.37705816 C8 coefficient - 1.07735222 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 931.4 - Time prior to 1st pass: 931.4 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.2998376585 -2.24D+03 1.66D-02 3.58D-02 932.6 - 4.82D-03 2.09D-02 - d= 0,ls=0.0,diis 2 -2235.3168777518 -1.70D-02 3.44D-03 2.02D-03 933.8 - 2.75D-03 1.25D-03 - d= 0,ls=0.0,diis 3 -2235.3179278174 -1.05D-03 8.22D-04 2.28D-04 935.0 - 4.17D-04 2.07D-04 - d= 0,ls=0.0,diis 4 -2235.3180251315 -9.73D-05 4.30D-05 3.81D-07 936.2 - 6.70D-05 3.13D-07 - d= 0,ls=0.0,diis 5 -2235.3180254418 -3.10D-07 2.54D-06 3.77D-09 937.4 - 1.14D-05 9.02D-09 - d= 0,ls=0.0,diis 6 -2235.3180254475 -5.72D-09 2.25D-07 8.92D-12 938.6 - 1.65D-07 1.33D-12 - - - Total DFT energy = -2235.318025447506 - One electron energy = -3111.516687420480 - Coulomb energy = 959.034186239755 - Exchange-Corr. energy = -82.835524266782 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000010487 - - Total iterative time = 7.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.832976D+01 - MO Center= -1.2D-17, 2.3D-17, -1.4D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.949912 1 As px 7 -0.255082 1 As py - - Vector 6 Occ=1.000000D+00 E=-7.170925D+00 - MO Center= 1.9D-16, 4.6D-17, 3.0D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.149174 1 As s 2 -0.486618 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.196742D+00 - MO Center= 4.4D-17, 8.6D-17, 2.5D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.030328 1 As px 6 0.411792 1 As px - 10 0.242950 1 As py 11 -0.235479 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.196742D+00 - MO Center= -1.4D-16, -2.0D-17, -8.4D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.029330 1 As py 7 0.411394 1 As py - 9 -0.285488 1 As px 11 -0.187152 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.196742D+00 - MO Center= -1.2D-16, -3.3D-17, -1.1D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.041909 1 As pz 8 0.416421 1 As pz - 10 0.239801 1 As py 9 0.181581 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.725243D+00 - MO Center= -4.3D-17, 2.0D-16, 5.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.674554 1 As dyz 20 -0.358084 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.725243D+00 - MO Center= 2.0D-16, 3.8D-17, 4.3D-19, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.666951 1 As dxz 22 0.360847 1 As dyz - 19 0.192318 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.725243D+00 - MO Center= 7.0D-17, -1.6D-16, 2.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.705257 1 As dxy 20 -0.193357 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.725243D+00 - MO Center= -2.3D-17, 4.2D-17, -1.8D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.949159 1 As dxx 21 -0.714159 1 As dyy - 23 -0.235000 1 As dzz - - Vector 14 Occ=1.000000D+00 E=-1.725243D+00 - MO Center= -3.2D-17, -3.8D-17, 8.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.962457 1 As dzz 21 -0.685247 1 As dyy - 18 -0.277210 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-6.189157D-01 - MO Center= -1.4D-16, -2.5D-16, -1.8D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.635258 1 As s 5 0.419918 1 As s - 3 -0.405437 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.615260D-01 - MO Center= 1.1D-16, -9.3D-17, -2.3D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.685281 1 As px 14 -0.357682 1 As pz - 13 -0.297283 1 As py 9 -0.269414 1 As px - 15 -0.248290 1 As px - - Vector 17 Occ=1.000000D+00 E=-2.615260D-01 - MO Center= -3.2D-17, -3.7D-16, -3.6D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.630426 1 As py 12 0.436699 1 As px - 14 0.312698 1 As pz 10 -0.247848 1 As py - 16 -0.228415 1 As py 9 -0.171685 1 As px - 15 -0.158224 1 As px - - Vector 18 Occ=1.000000D+00 E=-2.615260D-01 - MO Center= -2.6D-16, 6.6D-16, -1.3D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.678385 1 As pz 13 -0.447335 1 As py - 11 -0.266703 1 As pz 17 -0.245792 1 As pz - 10 0.175867 1 As py 16 0.162078 1 As py - 12 0.160023 1 As px - - Vector 19 Occ=0.000000D+00 E= 1.840150D-01 - MO Center= 2.1D-13, -9.8D-14, 3.7D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.125234 1 As s 4 -1.740894 1 As s - 24 -0.594605 1 As dxx 27 -0.594605 1 As dyy - 29 -0.594605 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.865459D-01 - MO Center= -9.4D-15, 1.2D-13, -4.1D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.279528 1 As py 13 1.121746 1 As py - 10 -0.307526 1 As py - - Vector 21 Occ=0.000000D+00 E= 1.865459D-01 - MO Center= -1.7D-13, -1.2D-14, 1.7D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.274208 1 As px 12 1.117082 1 As px - 9 -0.306247 1 As px - - Vector 22 Occ=0.000000D+00 E= 1.865459D-01 - MO Center= -3.7D-14, -1.5D-14, -3.8D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.276860 1 As pz 14 1.119407 1 As pz - 11 -0.306884 1 As pz - - Vector 23 Occ=0.000000D+00 E= 3.718841D-01 - MO Center= 3.0D-16, 2.0D-16, -2.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.648709 1 As dxy 19 -0.402113 1 As dxy - 28 -0.358197 1 As dyz 24 0.290697 1 As dxx - 27 -0.193883 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 3.718841D-01 - MO Center= -3.5D-16, 8.5D-17, 6.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.921116 1 As dxx 25 -0.583536 1 As dxy - 27 -0.494727 1 As dyy 28 -0.471609 1 As dyz - 29 -0.426389 1 As dzz 18 -0.224656 1 As dxx - - Vector 25 Occ=0.000000D+00 E= 3.718841D-01 - MO Center= 6.1D-17, 2.7D-16, -2.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.602596 1 As dyz 22 -0.390866 1 As dyz - 27 -0.371275 1 As dyy 24 0.303973 1 As dxx - 26 0.265987 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 3.718841D-01 - MO Center= -1.7D-16, 6.6D-17, -3.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.669954 1 As dxz 20 -0.407294 1 As dxz - 28 -0.347102 1 As dyz 29 0.224773 1 As dzz - 25 -0.216142 1 As dxy 27 -0.184110 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 3.718841D-01 - MO Center= 5.3D-18, -6.1D-17, 1.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.892448 1 As dzz 27 -0.767209 1 As dyy - 26 -0.484622 1 As dxz 28 -0.297614 1 As dyz - 23 -0.217664 1 As dzz 21 0.187119 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.186658D+00 - MO Center= -4.0D-16, -5.5D-17, -7.2D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.424127 1 As s 24 -1.817782 1 As dxx - 27 -1.817782 1 As dyy 29 -1.817782 1 As dzz - 4 0.788614 1 As s 3 -0.619411 1 As s - 2 0.181672 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.832428D+01 - MO Center= -2.5D-18, 9.4D-18, 2.0D-18, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.960227 1 As py 8 0.195939 1 As pz - 6 -0.159953 1 As px - - Vector 6 Occ=1.000000D+00 E=-7.162587D+00 - MO Center= 1.2D-18, -3.5D-18, -1.7D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.148161 1 As s 2 -0.486770 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.186295D+00 - MO Center= -1.4D-16, -9.5D-18, -1.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.076905 1 As px 6 0.430400 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.186295D+00 - MO Center= 3.1D-17, -4.3D-17, 7.3D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.004880 1 As py 7 0.401614 1 As py - 11 0.395887 1 As pz 8 0.158222 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.186295D+00 - MO Center= 1.9D-17, -1.2D-16, 1.9D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.003468 1 As pz 10 -0.403564 1 As py - 8 0.401050 1 As pz 7 -0.161290 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.715268D+00 - MO Center= 8.4D-18, -2.3D-17, 3.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.643399 1 As dyz 20 0.379940 1 As dxz - 19 -0.317665 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.715268D+00 - MO Center= -9.0D-18, -9.9D-18, -8.2D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.384187 1 As dxy 20 1.017889 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.715268D+00 - MO Center= 8.6D-18, 1.8D-16, -2.3D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.298919 1 As dxz 19 -0.931250 1 As dxy - 22 -0.455887 1 As dyz 21 0.226969 1 As dyy - 18 -0.213674 1 As dxx - - Vector 13 Occ=1.000000D+00 E=-1.715268D+00 - MO Center= -1.4D-16, 3.4D-18, -2.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.929447 1 As dxx 21 -0.675407 1 As dyy - 20 0.289001 1 As dxz 23 -0.254040 1 As dzz - 19 -0.239227 1 As dxy 22 -0.216866 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-1.715268D+00 - MO Center= -8.8D-18, -1.0D-17, -5.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.958881 1 As dzz 21 -0.689711 1 As dyy - 18 -0.269171 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-4.987551D-01 - MO Center= 3.4D-16, -4.6D-16, 8.2D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.636449 1 As s 5 0.483204 1 As s - 3 -0.430090 1 As s - - Vector 16 Occ=0.000000D+00 E=-9.895475D-02 - MO Center= -2.3D-15, -1.6D-15, 1.6D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.528912 1 As px 14 -0.409649 1 As pz - 15 -0.306521 1 As px 13 0.267565 1 As py - 17 0.237404 1 As pz 9 -0.216596 1 As px - 11 0.167757 1 As pz 16 -0.155062 1 As py - - Vector 17 Occ=0.000000D+00 E=-9.895475D-02 - MO Center= 1.4D-15, -2.0D-16, 2.4D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.590386 1 As pz 12 0.393036 1 As px - 17 -0.342147 1 As pz 11 -0.241771 1 As pz - 15 -0.227776 1 As px 9 -0.160953 1 As px - - Vector 18 Occ=0.000000D+00 E=-9.895475D-02 - MO Center= -2.3D-16, 4.0D-16, 9.1D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.656843 1 As py 16 -0.380660 1 As py - 12 -0.291421 1 As px 10 -0.268986 1 As py - 15 0.168887 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.314768D-01 - MO Center= 3.2D-14, -1.1D-14, 1.0D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.134599 1 As s 4 -1.738747 1 As s - 24 -0.600703 1 As dxx 27 -0.600703 1 As dyy - 29 -0.600703 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.419696D-01 - MO Center= 3.4D-16, 1.0D-14, 2.6D-16, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.249775 1 As py 13 1.196554 1 As py - 10 -0.336857 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.419696D-01 - MO Center= -3.1D-14, 8.8D-16, -7.6D-16, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.249580 1 As px 12 1.196367 1 As px - 9 -0.336805 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.419696D-01 - MO Center= 3.7D-16, 2.5D-16, -1.3D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.249892 1 As pz 14 1.196665 1 As pz - 11 -0.336889 1 As pz - - Vector 23 Occ=0.000000D+00 E= 4.680953D-01 - MO Center= -7.9D-17, -2.0D-17, 8.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.725393 1 As dxz 20 -0.409000 1 As dxz - 27 -0.199022 1 As dyy 29 0.178616 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 4.680953D-01 - MO Center= 3.7D-18, 3.4D-16, -5.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.878476 1 As dyz 24 0.753321 1 As dxx - 29 -0.632861 1 As dzz 25 -0.626219 1 As dxy - 22 -0.208241 1 As dyz 18 -0.178573 1 As dxx - 23 0.150018 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 4.680953D-01 - MO Center= 6.2D-16, 8.8D-16, 1.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.622305 1 As dxy 28 0.601741 1 As dyz - 19 -0.384564 1 As dxy 24 0.212419 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 4.680953D-01 - MO Center= 1.8D-16, 1.7D-16, -1.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.393843 1 As dyz 29 0.524978 1 As dzz - 24 -0.502540 1 As dxx 22 -0.330407 1 As dyz - 25 -0.313836 1 As dxy 26 -0.176180 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 4.680953D-01 - MO Center= -5.0D-18, 3.0D-16, 6.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.989293 1 As dyy 29 -0.567826 1 As dzz - 24 -0.421468 1 As dxx 26 0.347507 1 As dxz - 21 -0.234510 1 As dyy 28 0.215423 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.236617D+00 - MO Center= -2.3D-16, -1.6D-17, 9.3D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.407997 1 As s 24 -1.816392 1 As dxx - 27 -1.816392 1 As dyy 29 -1.816392 1 As dzz - 4 0.783554 1 As s 3 -0.611427 1 As s - 2 0.179927 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 8 9 10 - overlap 1.000 1.000 0.825 0.738 0.908 1.000 0.953 0.792 0.819 0.893 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 11 13 14 15 16 17 17 19 20 - overlap 0.668 0.732 0.979 0.995 1.000 0.717 0.728 0.678 1.000 0.989 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 25 24 26 23 27 28 29 - overlap 0.983 0.986 0.845 0.637 0.615 0.964 0.851 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 7.8s wall: 7.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 939.2 - Time prior to 1st pass: 939.2 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2233.2094732928 -2.23D+03 2.00D-02 1.57D-01 940.4 - 7.15D-03 1.42D-01 - d= 0,ls=0.0,diis 2 -2233.2298757807 -2.04D-02 7.86D-03 3.55D-03 941.7 - 4.11D-03 1.45D-03 - d= 0,ls=0.0,diis 3 -2233.2319575496 -2.08D-03 2.39D-03 1.35D-03 942.9 - 1.20D-03 8.30D-04 - d= 0,ls=0.0,diis 4 -2233.2326962421 -7.39D-04 1.38D-04 3.49D-06 944.2 - 8.21D-05 3.15D-06 - d= 0,ls=0.0,diis 5 -2233.2326981907 -1.95D-06 2.43D-06 1.07D-09 945.5 - 2.89D-06 6.64D-10 - d= 0,ls=0.0,diis 6 -2233.2326981916 -8.63D-10 4.32D-08 3.66D-13 946.9 - 1.65D-08 1.16D-13 - - - Total DFT energy = -2233.232698191578 - One electron energy = -3110.967795263317 - Coulomb energy = 958.444791921612 - Exchange-Corr. energy = -80.709694849874 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000010588 - - Total iterative time = 7.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.764785D+01 - MO Center= -1.1D-16, 2.8D-17, 4.3D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.880644 1 As px 8 -0.458180 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.787327D+00 - MO Center= -2.0D-16, -6.8D-17, -9.8D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.132463 1 As s 2 -0.488141 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.896271D+00 - MO Center= -2.3D-17, 3.6D-18, 1.4D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.903532 1 As pz 9 -0.590966 1 As px - 8 0.361343 1 As pz 6 -0.236341 1 As px - - Vector 8 Occ=1.000000D+00 E=-4.896271D+00 - MO Center= -1.6D-17, 1.2D-16, 4.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.989108 1 As py 7 0.395566 1 As py - 9 0.319856 1 As px 11 0.304116 1 As pz - - Vector 9 Occ=1.000000D+00 E=-4.896271D+00 - MO Center= -9.5D-17, 1.2D-16, 5.4D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.849458 1 As px 11 0.514073 1 As pz - 10 -0.432756 1 As py 6 0.339718 1 As px - 8 0.205589 1 As pz 7 -0.173069 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.556842D+00 - MO Center= -1.6D-16, 5.3D-17, -4.4D-16, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.693311 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.556842D+00 - MO Center= -1.5D-16, 2.3D-18, -1.4D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.866605 1 As dxx 21 -0.829978 1 As dyy - 20 0.214300 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.556842D+00 - MO Center= -2.5D-17, -9.4D-17, 1.7D-17, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.704660 1 As dyz - - Vector 13 Occ=1.000000D+00 E=-1.556842D+00 - MO Center= 1.2D-16, -1.2D-16, -7.6D-18, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.617037 1 As dxy 23 0.321238 1 As dzz - 18 -0.170444 1 As dxx 21 -0.150794 1 As dyy - - Vector 14 Occ=1.000000D+00 E=-1.556842D+00 - MO Center= -2.5D-17, -3.4D-17, -1.8D-16, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.933929 1 As dzz 19 -0.556074 1 As dxy - 21 -0.507860 1 As dyy 18 -0.426069 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-5.418726D-01 - MO Center= -2.6D-16, 1.3D-15, -1.2D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.649541 1 As s 3 -0.418736 1 As s - 5 0.420460 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.162276D-01 - MO Center= 1.1D-15, -1.7D-16, 1.1D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.792461 1 As px 9 -0.314054 1 As px - 15 -0.288976 1 As px 13 -0.233551 1 As py - - Vector 17 Occ=1.000000D+00 E=-2.162276D-01 - MO Center= 4.1D-16, 3.0D-15, 4.0D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.785609 1 As py 10 -0.311339 1 As py - 16 -0.286477 1 As py 12 0.225967 1 As px - - Vector 18 Occ=1.000000D+00 E=-2.162276D-01 - MO Center= -9.4D-17, 3.8D-16, 7.7D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.816696 1 As pz 11 -0.323658 1 As pz - 17 -0.297813 1 As pz - - Vector 19 Occ=0.000000D+00 E= 1.541741D-01 - MO Center= -3.8D-14, 8.1D-14, -2.4D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.062580 1 As s 4 -1.752203 1 As s - 24 -0.559735 1 As dxx 27 -0.559735 1 As dyy - 29 -0.559735 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.607225D-01 - MO Center= 1.9D-14, -8.9D-14, 3.4D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.253645 1 As py 13 1.100273 1 As py - 10 -0.303806 1 As py 15 -0.271143 1 As px - 12 -0.237971 1 As px - - Vector 21 Occ=0.000000D+00 E= 1.607225D-01 - MO Center= 2.2D-14, 4.8D-15, 5.1D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.218666 1 As px 12 1.069574 1 As px - 9 -0.295330 1 As px 17 0.294552 1 As pz - 16 0.274816 1 As py 14 0.258517 1 As pz - 13 0.241195 1 As py - - Vector 22 Occ=0.000000D+00 E= 1.607225D-01 - MO Center= -3.6D-15, -1.2D-16, 1.5D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.248352 1 As pz 14 1.095628 1 As pz - 11 -0.302524 1 As pz 15 -0.297938 1 As px - 12 -0.261488 1 As px - - Vector 23 Occ=0.000000D+00 E= 3.309429D-01 - MO Center= 7.7D-18, -4.9D-16, -1.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 1.008132 1 As dyy 29 -0.585637 1 As dzz - 24 -0.422495 1 As dxx 21 -0.251140 1 As dyy - 28 0.206857 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 3.309429D-01 - MO Center= 4.4D-16, -4.8D-18, -3.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.920660 1 As dxx 29 -0.835150 1 As dzz - 18 -0.229350 1 As dxx 23 0.208048 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 3.309429D-01 - MO Center= 1.1D-16, 2.2D-16, -2.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.746371 1 As dxy 19 -0.435047 1 As dxy - 28 -0.217507 1 As dyz 26 -0.161631 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 3.309429D-01 - MO Center= 6.0D-16, -2.6D-17, -7.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.750094 1 As dxz 20 -0.435974 1 As dxz - 25 0.179484 1 As dxy 28 0.150976 1 As dyz - - Vector 27 Occ=0.000000D+00 E= 3.309429D-01 - MO Center= 6.4D-17, -3.3D-16, -1.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.732258 1 As dyz 22 -0.431531 1 As dyz - 25 0.200711 1 As dxy 26 -0.158195 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.117237D+00 - MO Center= -2.8D-17, 8.9D-17, -2.5D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.476853 1 As s 24 -1.826664 1 As dxx - 27 -1.826664 1 As dyy 29 -1.826664 1 As dzz - 4 0.746781 1 As s 3 -0.635030 1 As s - 2 0.179144 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.764370D+01 - MO Center= 1.3D-17, 7.4D-17, -4.7D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.799774 1 As py 8 -0.572028 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.781573D+00 - MO Center= 1.4D-17, 6.1D-17, -1.6D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.132565 1 As s 2 -0.488346 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.889604D+00 - MO Center= -1.1D-17, -9.1D-17, -5.8D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.041535 1 As py 7 0.416481 1 As py - 11 -0.289066 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.889604D+00 - MO Center= 4.1D-18, -7.2D-17, 2.3D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.035867 1 As pz 8 0.414215 1 As pz - 10 0.296285 1 As py - - Vector 9 Occ=1.000000D+00 E=-4.889604D+00 - MO Center= -1.3D-16, 5.6D-17, -2.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.074558 1 As px 6 0.429686 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.546108D+00 - MO Center= 7.9D-17, -4.3D-17, -1.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.907633 1 As dyy 18 -0.790785 1 As dxx - - Vector 11 Occ=1.000000D+00 E=-1.546108D+00 - MO Center= -5.0D-18, -8.0D-18, 8.0D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.713514 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.546108D+00 - MO Center= 3.0D-17, -8.4D-17, -5.4D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.242224 1 As dyz 23 0.652340 1 As dzz - 18 -0.436409 1 As dxx 19 -0.281513 1 As dxy - 21 -0.215931 1 As dyy - - Vector 13 Occ=1.000000D+00 E=-1.546108D+00 - MO Center= 5.1D-18, -7.4D-17, 1.5D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.089172 1 As dyz 23 -0.735978 1 As dzz - 18 0.403782 1 As dxx 19 -0.357158 1 As dxy - 21 0.332196 1 As dyy - - Vector 14 Occ=1.000000D+00 E=-1.546108D+00 - MO Center= 8.9D-17, -1.5D-16, 3.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.651637 1 As dxy 22 0.455247 1 As dyz - - Vector 15 Occ=1.000000D+00 E=-4.542663D-01 - MO Center= -6.2D-16, 8.9D-16, 3.0D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.655418 1 As s 5 0.481051 1 As s - 3 -0.438874 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.275331D-01 - MO Center= -3.9D-17, 6.3D-16, -2.7D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -0.509933 1 As pz 12 0.476046 1 As px - 13 -0.355125 1 As py 17 0.228578 1 As pz - 15 -0.213388 1 As px 11 0.204691 1 As pz - 9 -0.191088 1 As px 16 0.159185 1 As py - - Vector 17 Occ=0.000000D+00 E=-1.275331D-01 - MO Center= -4.5D-16, 3.4D-16, -1.4D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.591183 1 As pz 12 0.451683 1 As px - 17 -0.264998 1 As pz 13 -0.243414 1 As py - 11 -0.237306 1 As pz 15 -0.202467 1 As px - 9 -0.181309 1 As px - - Vector 18 Occ=0.000000D+00 E=-1.275331D-01 - MO Center= -1.2D-15, -9.0D-16, 2.0D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.653759 1 As py 12 0.426765 1 As px - 16 -0.293048 1 As py 10 -0.262424 1 As py - 15 -0.191298 1 As px 9 -0.171307 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.121880D-01 - MO Center= 3.3D-13, 1.5D-13, -1.0D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.094347 1 As s 4 -1.742540 1 As s - 24 -0.577440 1 As dxx 27 -0.577440 1 As dyy - 29 -0.577440 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.145714D-01 - MO Center= -7.3D-14, -2.2D-13, 4.0D-14, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.190183 1 As py 13 1.084056 1 As py - 15 0.391140 1 As px 12 0.356263 1 As px - 10 -0.302082 1 As py 17 -0.213794 1 As pz - 14 -0.194730 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.145714D-01 - MO Center= -2.5D-13, 8.3D-14, 1.3D-14, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.202442 1 As px 12 1.095222 1 As px - 16 -0.406596 1 As py 13 -0.370340 1 As py - 9 -0.305193 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.145714D-01 - MO Center= -4.4D-15, -6.1D-15, -4.3D-14, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.251191 1 As pz 14 1.139624 1 As pz - 11 -0.317566 1 As pz 16 0.182697 1 As py - 13 0.166406 1 As py - - Vector 23 Occ=0.000000D+00 E= 4.306343D-01 - MO Center= 2.8D-16, -1.9D-17, -2.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.009523 1 As dxx 29 -0.591602 1 As dzz - 27 -0.417921 1 As dyy 18 -0.244734 1 As dxx - 28 -0.191090 1 As dyz - - Vector 24 Occ=0.000000D+00 E= 4.306343D-01 - MO Center= -8.5D-17, -3.2D-16, -3.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.754064 1 As dyz 22 -0.425229 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 4.306343D-01 - MO Center= -1.3D-17, -8.0D-16, 3.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + 28 1.533403 1 As dyz 24 0.509110 1 As dxx + 22 -0.346579 1 As dyz 29 -0.268653 1 As dzz + 27 -0.240457 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 5.749886D-01 + MO Center= -1.8D-15, 5.4D-13, -5.4D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.930397 1 As dyy 29 -0.828861 1 As dzz - 21 -0.225552 1 As dyy 23 0.200937 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 4.306343D-01 - MO Center= 4.5D-16, -3.5D-17, 9.4D-17, r^2= 1.8D+00 + 27 -0.729018 1 As dyy 29 0.728209 1 As dzz + 25 0.711720 1 As dxy 26 -0.708101 1 As dxz + 21 0.164772 1 As dyy 23 -0.164589 1 As dzz + 19 -0.160862 1 As dxy 20 0.160045 1 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.749886D-01 + MO Center= 1.5D-14, 5.4D-13, -5.3D-13, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.697348 1 As dxz 25 -0.492944 1 As dxy - 20 -0.411480 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 4.306343D-01 - MO Center= 3.8D-16, -2.1D-16, -7.4D-17, r^2= 1.8D+00 + 25 1.033206 1 As dxy 26 -1.027085 1 As dxz + 27 0.507476 1 As dyy 29 -0.496104 1 As dzz + 19 -0.233525 1 As dxy 20 0.232141 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 5.749886D-01 + MO Center= -8.3D-16, 6.5D-16, 6.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.693376 1 As dxy 26 0.495622 1 As dxz - 19 -0.410517 1 As dxy - - Vector 28 Occ=0.000000D+00 E= 1.183076D+00 - MO Center= -4.3D-16, -1.4D-16, -1.4D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.442014 1 As s 24 -1.821407 1 As dxx - 27 -1.821407 1 As dyy 29 -1.821407 1 As dzz - 4 0.750328 1 As s 3 -0.628452 1 As s - 2 0.177575 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 8 7 9 11 - overlap 1.000 1.000 0.754 0.913 0.667 1.000 0.834 0.824 0.852 0.990 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 14 12 15 16 18 17 19 20 - overlap 0.975 0.685 0.907 0.695 1.000 0.683 0.931 0.739 1.000 0.855 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 25 23 27 26 24 28 29 - overlap 0.818 0.932 0.938 0.940 0.927 0.925 0.989 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 8.3s wall: 8.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA11 (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 947.5 - Time prior to 1st pass: 947.5 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.3639709996 -2.24D+03 1.78D-02 9.64D-02 948.8 - 4.83D-03 8.13D-02 - d= 0,ls=0.0,diis 2 -2235.3760331866 -1.21D-02 8.62D-03 4.15D-03 950.0 - 3.14D-03 1.01D-03 - d= 0,ls=0.0,diis 3 -2235.3777125396 -1.68D-03 3.08D-03 1.96D-03 951.3 - 1.10D-03 1.24D-03 - d= 0,ls=0.0,diis 4 -2235.3788110962 -1.10D-03 1.98D-04 6.37D-06 952.5 - 7.89D-04 5.12D-05 - d= 0,ls=0.0,diis 5 -2235.3788329093 -2.18D-05 1.40D-04 1.26D-06 953.8 - 2.43D-03 3.36D-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -2235.3788707229 -3.78D-05 5.14D-05 3.33D-07 955.0 - 1.35D-03 1.41D-05 - d= 0,ls=0.0,diis 7 -2235.3788777880 -7.07D-06 5.85D-05 1.43D-07 956.3 - 1.20D-04 5.39D-06 - d= 0,ls=0.0,diis 8 -2235.3788782999 -5.12D-07 4.66D-05 2.32D-07 957.6 - 7.00D-05 5.61D-07 - d= 0,ls=0.0,diis 9 -2235.3788785150 -2.15D-07 1.67D-05 5.56D-08 958.8 - 4.27D-05 2.29D-07 - d= 0,ls=0.0,diis 10 -2235.3788786013 -8.62D-08 1.31D-06 2.30D-10 960.1 - 9.69D-05 1.46D-07 - d= 0,ls=0.0,diis 11 -2235.3788786872 -8.60D-08 5.84D-06 1.52D-09 961.3 - 1.30D-04 8.67D-08 - d= 0,ls=0.0,diis 12 -2235.3788787327 -4.55D-08 2.58D-07 5.99D-12 962.5 - 7.42D-07 7.55D-11 - - - Total DFT energy = -2235.378878732691 - One electron energy = -3110.439459707730 - Coulomb energy = 957.908518640143 - Exchange-Corr. energy = -82.847937665104 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000012192 - - Total iterative time = 15.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.773842D+01 - MO Center= 4.0D-19, -6.5D-17, 1.2D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.895917 1 As py 6 0.364817 1 As px - 8 -0.225929 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.841411D+00 - MO Center= -3.0D-16, 1.5D-16, 1.0D-16, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.139496 1 As s 2 -0.487607 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.944063D+00 - MO Center= -1.8D-16, -2.4D-17, 5.5D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.074856 1 As pz 8 0.428715 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.944063D+00 - MO Center= -2.2D-16, -2.2D-16, 3.8D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.020916 1 As py 7 0.407201 1 As py - 9 0.340636 1 As px - - Vector 9 Occ=1.000000D+00 E=-4.944063D+00 - MO Center= 1.8D-16, -1.5D-17, -3.9D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.029636 1 As px 6 0.410679 1 As px - 10 -0.336368 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.570094D+00 - MO Center= -6.3D-17, 2.3D-17, -3.3D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.939743 1 As dxx 21 -0.735573 1 As dyy - 23 -0.204170 1 As dzz - - Vector 11 Occ=1.000000D+00 E=-1.570094D+00 - MO Center= 1.9D-18, 8.9D-17, 2.1D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.700919 1 As dyz 19 -0.172876 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.570094D+00 - MO Center= -4.3D-17, 8.7D-17, -2.2D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.967327 1 As dzz 21 -0.662958 1 As dyy - 18 -0.304369 1 As dxx - - Vector 13 Occ=1.000000D+00 E=-1.570094D+00 - MO Center= 1.6D-16, -1.8D-17, -4.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.593489 1 As dxz 19 0.622319 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.570094D+00 - MO Center= 1.3D-16, 1.1D-17, 3.2D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.589043 1 As dxy 20 -0.631180 1 As dxz - - Vector 15 Occ=1.000000D+00 E=-5.380833D-01 - MO Center= -5.8D-15, 3.0D-15, 7.0D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.642107 1 As s 3 -0.390089 1 As s - 5 0.385690 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.180546D-01 - MO Center= -5.4D-15, -1.3D-15, -4.5D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.766759 1 As py 16 -0.307230 1 As py - 10 -0.303564 1 As py 12 -0.200591 1 As px - 14 0.154352 1 As pz - - Vector 17 Occ=1.000000D+00 E=-2.180546D-01 - MO Center= -2.0D-15, 1.7D-15, 2.1D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.756338 1 As pz 17 -0.303054 1 As pz - 11 -0.299438 1 As pz 12 0.270746 1 As px - - Vector 18 Occ=1.000000D+00 E=-2.180546D-01 - MO Center= 5.5D-15, 7.3D-15, -3.7D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.733785 1 As px 15 -0.294018 1 As px - 9 -0.290509 1 As px 13 0.239648 1 As py - 14 -0.236873 1 As pz - - Vector 19 Occ=0.000000D+00 E= 1.286452D-01 - MO Center= -1.7D-16, -4.3D-16, -8.3D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.276319 1 As pz 14 1.138888 1 As pz - 11 -0.313944 1 As pz - - Vector 20 Occ=0.000000D+00 E= 1.286452D-01 - MO Center= -6.7D-14, 1.3D-15, -3.9D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.277891 1 As px 12 1.140291 1 As px - 9 -0.314331 1 As px - - Vector 21 Occ=0.000000D+00 E= 1.286452D-01 - MO Center= 4.8D-16, 1.6D-14, -8.7D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.276076 1 As py 13 1.138671 1 As py - 10 -0.313884 1 As py - - Vector 22 Occ=0.000000D+00 E= 1.652144D-01 - MO Center= 6.7D-14, -1.8D-14, 8.7D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.155625 1 As s 4 -1.728738 1 As s - 24 -0.610147 1 As dxx 27 -0.610147 1 As dyy - 29 -0.610147 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 3.210439D-01 - MO Center= 4.1D-15, -5.0D-15, -3.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.670302 1 As dxy 19 -0.410507 1 As dxy - 28 0.346962 1 As dyz 26 0.300486 1 As dxz - 29 -0.187598 1 As dzz 24 0.167031 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 3.210439D-01 - MO Center= -3.2D-15, 3.8D-16, 1.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.062804 1 As dxz 29 0.752769 1 As dzz - 24 -0.635268 1 As dxx 20 -0.261204 1 As dxz - 23 -0.185007 1 As dzz 18 0.156129 1 As dxx - 28 0.155894 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 3.210439D-01 - MO Center= 5.8D-15, -1.1D-15, 4.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.345882 1 As dxz 24 0.565222 1 As dxx - 29 -0.468864 1 As dzz 25 -0.466328 1 As dxy - 20 -0.330775 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 3.210439D-01 - MO Center= 1.9D-15, -2.6D-15, -1.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 1.009168 1 As dyy 24 -0.539992 1 As dxx - 29 -0.469176 1 As dzz 26 0.250588 1 As dxz - 21 -0.248022 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 3.210439D-01 - MO Center= -9.9D-17, -7.3D-16, 1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.726450 1 As dyz 22 -0.424307 1 As dyz - 25 -0.332783 1 As dxy 26 -0.183239 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.099700D+00 - MO Center= -3.6D-17, 4.9D-16, 2.5D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.402446 1 As s 24 -1.813116 1 As dxx - 27 -1.813116 1 As dyy 29 -1.813116 1 As dzz - 4 0.807328 1 As s 3 -0.621137 1 As s - 2 0.185093 1 As s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.773479D+01 - MO Center= -3.6D-17, 6.0D-17, -2.8D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.878371 1 As py 6 -0.421421 1 As px - 8 -0.194109 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.832332D+00 - MO Center= -3.0D-16, 5.2D-17, -9.6D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.141416 1 As s 2 -0.487674 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.933947D+00 - MO Center= -1.0D-16, 2.7D-17, 1.5D-18, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.073305 1 As pz 8 0.428051 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.933947D+00 - MO Center= 1.8D-16, 1.1D-16, 1.8D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.065001 1 As px 6 0.424739 1 As px - 10 0.181844 1 As py - - Vector 9 Occ=1.000000D+00 E=-4.933947D+00 - MO Center= 1.1D-16, 4.4D-16, 1.1D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.064449 1 As py 7 0.424519 1 As py - 9 -0.170126 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.557335D+00 - MO Center= 2.2D-17, -1.4D-17, -1.5D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.680280 1 As dyz 19 -0.260912 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.557335D+00 - MO Center= -1.1D-16, -2.1D-16, 2.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.963710 1 As dxx 21 -0.598363 1 As dyy - 23 -0.365347 1 As dzz 19 -0.327855 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.557335D+00 - MO Center= 1.2D-16, 2.6D-17, 2.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.660439 1 As dxy 22 0.264955 1 As dyz - 18 0.189031 1 As dxx - - Vector 13 Occ=1.000000D+00 E=-1.557335D+00 - MO Center= -1.9D-17, -5.6D-17, -7.9D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.893811 1 As dzz 21 -0.762555 1 As dyy - 20 0.317937 1 As dxz 22 0.231795 1 As dyz - - Vector 14 Occ=1.000000D+00 E=-1.557335D+00 - MO Center= -1.5D-16, -2.8D-17, 2.7D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.682760 1 As dxz 23 -0.171127 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-4.740467D-01 - MO Center= -2.8D-15, -4.9D-17, 8.4D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.607352 1 As s 5 0.583641 1 As s - 3 -0.419215 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.612521D-01 - MO Center= -1.7D-15, 1.6D-15, 3.2D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.671529 1 As py 16 -0.351727 1 As py - 12 -0.318733 1 As px 10 -0.271607 1 As py - 15 0.166943 1 As px - - Vector 17 Occ=0.000000D+00 E=-1.612521D-01 - MO Center= -1.3D-15, -1.5D-15, 1.1D-15, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.614707 1 As pz 12 0.356690 1 As px - 17 -0.321965 1 As pz 11 -0.248624 1 As pz - 13 0.226668 1 As py 15 -0.186823 1 As px - - Vector 18 Occ=0.000000D+00 E=-1.612521D-01 - MO Center= 1.1D-15, 1.0D-15, -5.7D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.572409 1 As px 14 -0.417945 1 As pz - 15 -0.299811 1 As px 13 0.232681 1 As py - 9 -0.231517 1 As px 17 0.218907 1 As pz - 11 0.169042 1 As pz - - Vector 19 Occ=0.000000D+00 E= 1.385803D-01 - MO Center= 1.4D-15, -4.4D-15, -4.0D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 2.982399 1 As s 4 -1.808757 1 As s - 24 -0.522514 1 As dxx 27 -0.522514 1 As dyy - 29 -0.522514 1 As dzz 3 -0.163298 1 As s - 2 -0.153185 1 As s - - Vector 20 Occ=0.000000D+00 E= 2.123386D-01 - MO Center= -3.1D-16, 1.2D-16, 5.2D-15, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.257450 1 As pz 14 1.179969 1 As pz - 11 -0.329654 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.123386D-01 - MO Center= 2.5D-15, 1.5D-16, 1.0D-16, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.256524 1 As px 12 1.179100 1 As px - 9 -0.329411 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.123386D-01 - MO Center= -8.4D-17, 1.1D-15, -1.7D-17, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.258314 1 As py 13 1.180780 1 As py - 10 -0.329880 1 As py - - Vector 23 Occ=0.000000D+00 E= 4.124719D-01 - MO Center= 1.2D-15, 3.2D-16, -7.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.578571 1 As dxz 28 0.501951 1 As dyz - 25 -0.391388 1 As dxy 20 -0.381512 1 As dxz - 29 -0.277794 1 As dzz - - Vector 24 Occ=0.000000D+00 E= 4.124719D-01 - MO Center= 4.6D-17, 3.6D-16, -1.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.925391 1 As dzz 24 -0.579082 1 As dxx - 26 0.578805 1 As dxz 28 -0.388435 1 As dyz - 27 -0.346309 1 As dyy 23 -0.223650 1 As dzz - - Vector 25 Occ=0.000000D+00 E= 4.124719D-01 - MO Center= 1.9D-16, -2.0D-16, -2.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.207890 1 As dyz 27 -0.732233 1 As dyy - 24 0.419594 1 As dxx 29 0.312639 1 As dzz - 22 -0.291925 1 As dyz 26 -0.222524 1 As dxz - 21 0.176967 1 As dyy - - Vector 26 Occ=0.000000D+00 E= 4.124719D-01 - MO Center= 1.2D-15, -1.1D-16, 1.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.121252 1 As dyz 24 -0.713989 1 As dxx - 27 0.606878 1 As dyy 26 -0.301508 1 As dxz - 22 -0.270986 1 As dyz 18 0.172558 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 4.124719D-01 - MO Center= 1.9D-15, 6.9D-17, 1.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.718826 1 As dxy 19 -0.415409 1 As dxy - 26 0.401615 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.305657D+00 - MO Center= -2.1D-15, 1.1D-15, -1.5D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.495663 1 As s 24 -1.822058 1 As dxx - 27 -1.822058 1 As dyy 29 -1.822058 1 As dzz - 3 -0.697818 1 As s 4 0.682863 1 As s - 2 0.165052 1 As s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 9 8 11 - overlap 1.000 1.000 0.827 0.760 0.686 1.000 0.994 0.888 0.884 0.963 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 13 14 12 15 16 17 18 20 21 - overlap 0.983 0.954 0.883 0.877 0.999 0.944 0.900 0.953 0.996 0.996 - - - alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 27 24 23 25 25 28 29 - overlap 0.996 0.999 0.963 0.881 0.871 0.740 0.662 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7520 (Exact = 3.7500) - - - Task times cpu: 15.7s wall: 15.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 33 - Alpha electrons : 18 - Beta electrons : 15 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 29 - number of shells: 11 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - As 1.15 112 6.0 590 - Grid pruning is: on - Number of quadrature shells: 112 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.40150000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -2233.62847735 - - Non-variational initial energy - ------------------------------ - - Total energy = -2233.361126 - 1-e energy = -3111.300435 - 2-e energy = 877.939308 - HOMO = -0.161638 - LUMO = -0.161638 - - Time after variat. SCF: 963.2 - Time prior to 1st pass: 963.2 - - Grid_pts file = ./nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 - Stack Space remaining (MW): 13.11 13106865 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.3317339655 -2.24D+03 1.60D-02 4.18D-02 964.5 - 3.87D-03 2.49D-02 - d= 0,ls=0.0,diis 2 -2235.3502735640 -1.85D-02 2.37D-03 1.54D-03 965.7 - 2.81D-03 1.58D-03 - d= 0,ls=0.0,diis 3 -2235.3511796986 -9.06D-04 7.36D-04 1.55D-04 967.0 - 4.89D-04 1.51D-04 - d= 0,ls=0.0,diis 4 -2235.3512533047 -7.36D-05 9.64D-05 1.03D-06 968.3 - 2.58D-04 2.50D-06 - d= 0,ls=0.0,diis 5 -2235.3512558023 -2.50D-06 1.17D-05 6.41D-09 969.6 - 4.22D-05 4.73D-08 - d= 0,ls=0.0,diis 6 -2235.3512558444 -4.20D-08 4.62D-07 7.95D-11 970.8 - 4.76D-07 1.49D-11 - - - Total DFT energy = -2235.351255844359 - One electron energy = -3111.643873123635 - Coulomb energy = 959.166548171256 - Exchange-Corr. energy = -82.873930891980 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 33.000000009992 - - Total iterative time = 7.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.873024D+01 - MO Center= -1.5D-17, 1.3D-17, -1.3D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.889488 1 As px 7 0.403422 1 As py - 8 0.178378 1 As pz - - Vector 6 Occ=1.000000D+00 E=-7.344263D+00 - MO Center= -1.2D-16, 3.5D-17, 9.2D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.147788 1 As s 2 -0.486650 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.347327D+00 - MO Center= -1.2D-16, 4.3D-17, 7.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.962036 1 As py 11 -0.493204 1 As pz - 7 0.384809 1 As py 8 -0.197279 1 As pz - - Vector 8 Occ=1.000000D+00 E=-5.347327D+00 - MO Center= -5.7D-17, -2.5D-16, 5.2D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.952316 1 As pz 10 0.470434 1 As py - 8 0.380921 1 As pz 9 -0.216349 1 As px - 7 0.188171 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.347327D+00 - MO Center= 1.0D-16, 1.1D-16, -4.7D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.059225 1 As px 6 0.423684 1 As px - 10 0.167925 1 As py 11 0.157684 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.821481D+00 - MO Center= -2.4D-18, -8.5D-18, 5.3D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.674348 1 As dyz 20 0.379221 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.821481D+00 - MO Center= 1.2D-17, -2.3D-19, 5.6D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.656909 1 As dxz 22 -0.377255 1 As dyz - 19 0.217257 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.821481D+00 - MO Center= -3.6D-16, -8.9D-16, 1.1D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.700184 1 As dxy 20 -0.218427 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.821481D+00 - MO Center= -2.7D-16, 1.7D-16, -8.8D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.891934 1 As dxx 21 -0.814328 1 As dyy - - Vector 14 Occ=1.000000D+00 E=-1.821481D+00 - MO Center= 2.3D-17, -5.5D-17, -1.9D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.987602 1 As dzz 21 -0.563112 1 As dyy - 18 -0.424490 1 As dxx - - Vector 15 Occ=1.000000D+00 E=-6.656949D-01 - MO Center= -4.8D-16, -1.0D-16, -3.8D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.640480 1 As s 5 0.432951 1 As s - 3 -0.417528 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.844577D-01 - MO Center= -7.9D-16, 1.1D-15, -6.5D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.726445 1 As px 13 -0.401101 1 As py - 9 -0.285725 1 As px 15 -0.255008 1 As px - 10 0.157761 1 As py - - Vector 17 Occ=1.000000D+00 E=-2.844577D-01 - MO Center= -7.2D-16, -6.1D-16, 1.2D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.823506 1 As pz 11 -0.323901 1 As pz - 17 -0.289080 1 As pz - - Vector 18 Occ=1.000000D+00 E=-2.844577D-01 - MO Center= 2.6D-15, 2.8D-15, 2.3D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.719714 1 As py 12 0.409738 1 As px - 10 -0.283078 1 As py 16 -0.252646 1 As py - 9 -0.161158 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.043158D-01 - MO Center= -3.2D-13, -1.0D-13, 1.1D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.234064 1 As pz 14 1.076060 1 As pz - 15 -0.341885 1 As px 12 -0.298111 1 As px - 11 -0.295150 1 As pz - - Vector 20 Occ=0.000000D+00 E= 2.043158D-01 - MO Center= -7.5D-12, 8.1D-13, -2.0D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.235251 1 As px 12 1.077095 1 As px - 17 0.330006 1 As pz 9 -0.295434 1 As px - 14 0.287754 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.043158D-01 - MO Center= -4.4D-13, -5.6D-12, -6.4D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.273577 1 As py 13 1.110514 1 As py - 10 -0.304600 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.044035D-01 - MO Center= 8.2D-12, 4.9D-12, 1.5D-12, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.113421 1 As s 4 -1.741619 1 As s - 24 -0.588001 1 As dxx 27 -0.588001 1 As dyy - 29 -0.588001 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.070601D-01 - MO Center= -3.4D-17, -1.4D-15, -4.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.548629 1 As dxy 26 0.753137 1 As dxz - 19 -0.376571 1 As dxy 28 -0.365241 1 As dyz - 20 -0.183136 1 As dxz - - Vector 24 Occ=0.000000D+00 E= 4.070601D-01 - MO Center= 1.9D-16, 5.0D-17, -5.7D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.553546 1 As dxz 25 -0.725543 1 As dxy - 20 -0.377767 1 As dxz 29 0.227591 1 As dzz - 28 0.180373 1 As dyz 19 0.176426 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 4.070601D-01 - MO Center= -1.8D-15, 7.6D-17, -1.7D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.572707 1 As dyz 24 0.395460 1 As dxx - 25 0.388224 1 As dxy 22 -0.382426 1 As dyz - 29 -0.272727 1 As dzz - - Vector 26 Occ=0.000000D+00 E= 4.070601D-01 - MO Center= 1.0D-15, -6.8D-16, -3.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 1.003491 1 As dyy 24 -0.504781 1 As dxx - 29 -0.498711 1 As dzz 28 0.260378 1 As dyz - 21 -0.244013 1 As dyy - - Vector 27 Occ=0.000000D+00 E= 4.070601D-01 - MO Center= 1.8D-16, 2.9D-17, 2.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -0.816551 1 As dzz 24 0.781896 1 As dxx - 28 -0.648946 1 As dyz 26 0.337261 1 As dxz - 23 0.198556 1 As dzz 18 -0.190129 1 As dxx - 25 -0.186435 1 As dxy 22 0.157800 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.220988D+00 - MO Center= 3.3D-16, 9.1D-17, 1.5D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.434714 1 As s 24 -1.821079 1 As dxx - 27 -1.821079 1 As dyy 29 -1.821079 1 As dzz - 4 0.780105 1 As s 3 -0.613248 1 As s - 2 0.181360 1 As s 18 -0.150421 1 As dxx - 21 -0.150421 1 As dyy 23 -0.150421 1 As dzz - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.872354D+01 - MO Center= 4.1D-17, -3.2D-19, -4.1D-17, r^2= 1.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.877737 1 As pz 6 -0.452767 1 As px - - Vector 6 Occ=1.000000D+00 E=-7.333097D+00 - MO Center= 3.9D-18, 8.7D-17, -9.6D-17, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.147420 1 As s 2 -0.486853 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.333106D+00 - MO Center= -9.1D-17, -1.5D-16, 1.5D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.020831 1 As py 7 0.408325 1 As py - 11 0.268619 1 As pz 9 -0.248046 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.333106D+00 - MO Center= -3.7D-16, -3.6D-17, 6.1D-17, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.051069 1 As px 6 0.420420 1 As px - 10 0.213366 1 As py 11 0.159716 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.333106D+00 - MO Center= -2.0D-17, -9.4D-17, -3.5D-16, r^2= 1.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.038323 1 As pz 8 0.415322 1 As pz - 10 -0.296914 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.808551D+00 - MO Center= 7.7D-18, -3.6D-17, -1.4D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.717572 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.808551D+00 - MO Center= 7.4D-17, -1.2D-17, 2.9D-16, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.718823 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.808551D+00 - MO Center= -1.9D-17, -2.2D-17, -1.9D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.707971 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.808551D+00 - MO Center= 7.9D-18, 6.6D-17, 1.6D-18, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -0.873638 1 As dyy 18 0.836498 1 As dxx - 19 0.170899 1 As dxy - - Vector 14 Occ=1.000000D+00 E=-1.808551D+00 - MO Center= 8.7D-17, 7.4D-17, 5.5D-17, r^2= 1.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.992368 1 As dzz 18 -0.528938 1 As dxx - 21 -0.463430 1 As dyy - - Vector 15 Occ=1.000000D+00 E=-5.263674D-01 - MO Center= -5.6D-16, -8.2D-16, -1.6D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.604008 1 As s 5 0.514270 1 As s - 3 -0.441154 1 As s - - Vector 16 Occ=0.000000D+00 E=-9.187668D-02 - MO Center= -5.7D-16, 3.0D-16, 8.0D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.538811 1 As px 15 -0.429746 1 As px - 14 0.308570 1 As pz 17 -0.246110 1 As pz - 9 -0.230413 1 As px - - Vector 17 Occ=0.000000D+00 E=-9.187668D-02 - MO Center= -3.7D-16, 6.0D-16, -2.7D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.606437 1 As py 16 -0.483684 1 As py - 10 -0.259333 1 As py 12 0.174632 1 As px - - Vector 18 Occ=0.000000D+00 E=-9.187668D-02 - MO Center= -7.7D-16, 7.3D-16, -3.5D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.550497 1 As pz 17 -0.439067 1 As pz - 12 -0.284021 1 As px 11 -0.235411 1 As pz - 15 0.226530 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.345170D-01 - MO Center= 1.9D-15, -9.6D-16, -3.7D-14, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.243576 1 As pz 17 1.215874 1 As pz - 11 -0.357312 1 As pz - - Vector 20 Occ=0.000000D+00 E= 2.345170D-01 - MO Center= 1.5D-15, -4.3D-16, 1.2D-16, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.206100 1 As px 15 1.179233 1 As px - 9 -0.346544 1 As px 13 -0.303277 1 As py - 16 -0.296521 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.345170D-01 - MO Center= -1.9D-14, -7.5D-14, 8.3D-16, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.207667 1 As py 16 1.180765 1 As py - 10 -0.346994 1 As py 12 0.304412 1 As px - 15 0.297631 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.413809D-01 - MO Center= 1.6D-14, 7.6D-14, 3.6D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.086964 1 As s 4 -1.759589 1 As s - 24 -0.578741 1 As dxx 27 -0.578741 1 As dyy - 29 -0.578741 1 As dzz - - Vector 23 Occ=0.000000D+00 E= 4.843818D-01 - MO Center= 2.3D-15, -5.7D-16, 2.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.985165 1 As dzz 24 -0.674308 1 As dxx - 27 -0.310857 1 As dyy 23 -0.232198 1 As dzz - 25 0.213912 1 As dxy 18 0.158931 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 4.843818D-01 - MO Center= 6.0D-16, 1.4D-16, 2.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.473058 1 As dxz 25 0.942693 1 As dxy - 20 -0.347191 1 As dxz 28 0.233617 1 As dyz - 19 -0.222187 1 As dxy - - Vector 25 Occ=0.000000D+00 E= 4.843818D-01 - MO Center= -1.8D-15, -1.1D-16, 6.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.963647 1 As dyy 24 -0.759884 1 As dxx - 21 -0.227126 1 As dyy 29 -0.203763 1 As dzz - 18 0.179100 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 4.843818D-01 - MO Center= -4.5D-17, -2.0D-16, -5.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.643953 1 As dyz 26 -0.481661 1 As dxz - 22 -0.387470 1 As dyz 25 0.360115 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 4.843818D-01 - MO Center= 6.4D-16, 1.1D-15, -4.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.436276 1 As dxy 26 -0.830156 1 As dxz - 28 -0.582506 1 As dyz 19 -0.338522 1 As dxy - 20 0.195663 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.255152D+00 - MO Center= -1.5D-16, 2.2D-16, 4.9D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.449852 1 As s 24 -1.827008 1 As dxx - 27 -1.827008 1 As dyy 29 -1.827008 1 As dzz - 4 0.775052 1 As s 3 -0.592270 1 As s - 2 0.181909 1 As s 18 -0.160908 1 As dxx - 21 -0.160908 1 As dyy 23 -0.160908 1 As dzz - + ----- ------------ --------------- ----- ------------ --------------- + 24 0.883885 1 As dxx 28 -0.878135 1 As dyz + 27 -0.442932 1 As dyy 29 -0.440953 1 As dzz + 18 -0.199775 1 As dxx 22 0.198475 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 5.749886D-01 + MO Center= -2.4D-16, -1.2D-15, -1.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.250959 1 As dxz 25 1.244713 1 As dxy + 20 -0.282741 1 As dxz 19 -0.281329 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.434701D+00 + MO Center= -1.7D-16, 3.2D-12, -3.2D-12, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.480993 1 As s 24 -1.832525 1 As dxx + 27 -1.832525 1 As dyy 29 -1.832525 1 As dzz + 4 0.798160 1 As s 3 -0.578659 1 As s + 2 0.186446 1 As s 18 -0.174346 1 As dxx + 21 -0.174346 1 As dyy 23 -0.174346 1 As dzz + alpha - beta orbital overlaps ----------------------------- @@ -66282,38 +37478,143 @@ set dft:direct F alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 5 4 3 6 7 9 8 10 - overlap 1.000 1.000 0.928 0.969 0.944 1.000 0.740 0.740 0.999 0.973 + overlap 1.000 1.000 0.941 0.940 1.000 1.000 1.000 0.856 0.856 1.000 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 20 - overlap 0.960 0.985 0.992 0.992 1.000 0.875 0.892 0.958 0.956 0.956 + beta 11 12 13 14 15 18 17 16 21 20 + overlap 0.929 0.929 0.920 0.920 1.000 0.757 0.757 0.978 0.959 0.959 alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 24 27 26 25 23 28 29 - overlap 0.964 1.000 0.787 0.802 0.876 0.923 0.916 1.000 1.000 + beta 22 19 27 26 24 25 23 28 29 + overlap 0.978 0.998 0.882 0.882 0.902 0.902 1.000 0.999 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7507 (Exact = 3.7500) - - - Task times cpu: 8.3s wall: 8.3s + = 3.7514 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.87E-4 2.89E-4 2.90E-4 4.84E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.47E-2 6.80E-2 6.78E-2 6.78E-2 6.78E-2 6.78E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.68 0.68 0.69 0.69 0.69 0.69 0.11 0.0 0.0 0.0 +dft:xcrho 42 63 84 0.25 0.25 0.25 0.25 0.25 0.26 3.04E-3 0.0 0.0 0.0 +dft:tabcd 42 63 84 0.15 0.16 0.16 0.16 0.16 0.17 1.97E-3 0.0 0.0 0.0 +dft:ebf 42 63 84 4.40E-2 4.80E-2 5.10E-2 4.53E-2 4.58E-2 4.64E-2 5.52E-4 0.0 0.0 0.0 +dft:excf 42 63 84 4.30E-2 4.32E-2 4.40E-2 4.14E-2 4.36E-2 4.59E-2 5.47E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 1.81E-3 1.81E-3 1.81E-3 1.39E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.78E-5 5.13E-5 8.54E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 1.45E-3 1.45E-3 1.46E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.75E-3 5.00E-3 4.82E-3 4.82E-3 4.82E-3 8.03E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.68 0.68 0.69 0.69 0.69 0.69 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.75E-3 2.00E-3 3.69E-3 3.77E-3 3.80E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 7.50E-3 1.00E-2 9.98E-3 9.99E-3 1.00E-2 1.00E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.76 0.77 0.77 0.78 0.78 0.78 0.78 0.0 0.0 0.0 +dft:total 1 1 1 0.78 0.78 0.78 0.80 0.80 0.80 0.80 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + cm05-2x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F T F F F 1.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -66331,12 +37632,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M05-2X Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -66348,7 +37649,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -66363,7 +37664,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -66372,17 +37673,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SSB-D (M Swart, M Sola, FM Bickelhaupt, J.Chem.Phys. 131, 094103 (2009) doi:10.1063/1.3213193) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -66391,416 +37687,32262 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 38.8 + Time prior to 1st pass: 38.8 - Time after variat. SCF: 971.4 - Time prior to 1st pass: 971.4 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12795571 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2239.5222579360 -2.24D+03 2.04D-02 3.52D-02 972.7 - 6.23D-03 2.36D-02 - d= 0,ls=0.0,diis 2 -2239.5371167340 -1.49D-02 6.89D-03 6.06D-03 973.9 - 4.15D-03 3.64D-03 - d= 0,ls=0.0,diis 3 -2239.5407052620 -3.59D-03 1.14D-03 4.62D-04 975.2 - 6.03D-04 3.99D-04 - d= 0,ls=0.0,diis 4 -2239.5409153871 -2.10D-04 1.17D-04 1.24D-06 976.4 - 5.21D-05 5.30D-07 - d= 0,ls=0.0,diis 5 -2239.5409164587 -1.07D-06 5.96D-06 7.31D-09 977.6 - 5.80D-06 4.58D-09 - d= 0,ls=0.0,diis 6 -2239.5409164636 -4.95D-09 7.31D-08 9.66D-13 978.8 - 3.60D-08 8.13D-14 + d= 0,ls=0.0,diis 1 -2235.7868224232 -2.24D+03 1.39D-02 2.82D-02 38.9 + 5.04D-03 6.39D-03 + d= 0,ls=0.0,diis 2 -2235.8112324214 -2.44D-02 3.28D-03 2.50D-03 39.0 + 3.74D-03 1.53D-03 + d= 0,ls=0.0,diis 3 -2235.8133999110 -2.17D-03 1.74D-03 2.22D-04 39.2 + 1.65D-03 1.45D-04 + d= 0,ls=0.0,diis 4 -2235.8136888610 -2.89D-04 2.17D-04 2.75D-06 39.3 + 1.24D-04 3.92D-06 + d= 0,ls=0.0,diis 5 -2235.8136929431 -4.08D-06 1.85D-05 2.45D-08 39.4 + 3.96D-05 1.36D-07 + d= 0,ls=0.0,diis 6 -2235.8136930011 -5.80D-08 1.23D-06 3.26D-10 39.5 + 1.41D-06 2.10D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2239.540916463615 - One electron energy = -3112.220183655537 - Coulomb energy = 959.783366825581 - Exchange-Corr. energy = -87.104099633660 + Total DFT energy = -2235.813693001116 + One electron energy = -3112.781754956656 + Coulomb energy = 960.378639338826 + Exchange-Corr. energy = -83.410577383286 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 33.000000010223 - - Total iterative time = 7.4s + Numeric. integr. density = 33.000000007822 + Total iterative time = 0.7s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.783856D+01 - MO Center= 2.9D-17, -3.2D-17, -8.4D-18, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.033631D+01 + MO Center= 1.7D-17, 3.4D-17, 1.2D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.718726 1 As py 6 0.666344 1 As px - 8 -0.162249 1 As pz - - Vector 6 Occ=1.000000D+00 E=-6.937285D+00 - MO Center= 1.2D-16, 1.0D-16, -8.7D-19, r^2= 1.2D-01 + 7 0.865638 1 As py 6 0.416285 1 As px + 8 0.250914 1 As pz + + Vector 6 Occ=1.000000D+00 E=-8.134476D+00 + MO Center= -1.0D-17, 7.0D-17, 5.7D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.146749 1 As s 2 -0.487108 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.001196D+00 - MO Center= 1.7D-17, -3.3D-16, -4.6D-17, r^2= 1.3D-01 + 3 1.162123 1 As s 2 -0.485530 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.994750D+00 + MO Center= -1.4D-16, -2.3D-16, 9.3D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.076891 1 As py 7 0.429295 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.001196D+00 - MO Center= -1.5D-16, -1.9D-17, -2.2D-16, r^2= 1.3D-01 + 11 0.768263 1 As pz 10 0.714033 1 As py + 8 0.307441 1 As pz 7 0.285739 1 As py + 9 0.278261 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.994750D+00 + MO Center= -1.4D-17, -3.3D-17, -6.3D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.891010 1 As pz 9 0.608816 1 As px - 8 0.355195 1 As pz 6 0.242701 1 As px - - Vector 9 Occ=1.000000D+00 E=-5.001196D+00 - MO Center= 1.0D-16, 6.3D-18, 1.0D-16, r^2= 1.3D-01 + 9 0.815240 1 As px 11 -0.623208 1 As pz + 10 0.352838 1 As py 6 0.326240 1 As px + 8 -0.249393 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.994750D+00 + MO Center= -9.8D-17, -1.4D-16, 1.2D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.899271 1 As px 11 -0.604905 1 As pz - 6 0.358489 1 As px 8 -0.241142 1 As pz - - Vector 10 Occ=1.000000D+00 E=-1.620014D+00 - MO Center= -6.2D-17, 1.6D-17, 8.9D-17, r^2= 1.6D-01 + 10 0.736995 1 As py 9 -0.659889 1 As px + 11 -0.445964 1 As pz 7 0.294929 1 As py + 6 -0.264072 1 As px 8 -0.178465 1 As pz + + Vector 10 Occ=1.000000D+00 E=-2.203960D+00 + MO Center= 2.1D-16, 5.1D-17, -5.0D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.687185 1 As dxz 22 -0.250359 1 As dyz - 19 0.203024 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.620014D+00 - MO Center= 8.9D-18, 1.5D-16, 6.0D-17, r^2= 1.6D-01 + 22 0.924848 1 As dyz 18 0.808482 1 As dxx + 21 -0.577700 1 As dyy 23 -0.230782 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-2.203960D+00 + MO Center= -6.7D-17, 2.2D-18, 1.3D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.684451 1 As dyz 20 0.272856 1 As dxz - 19 -0.175118 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.620014D+00 - MO Center= 5.2D-17, -4.5D-17, 6.9D-18, r^2= 1.6D-01 + 22 1.427109 1 As dyz 18 -0.481422 1 As dxx + 21 0.474168 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-2.203960D+00 + MO Center= 4.7D-17, -7.5D-17, -1.0D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.691677 1 As dxy 22 0.208469 1 As dyz - 20 -0.173130 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.620014D+00 - MO Center= -2.9D-18, 3.8D-17, 8.0D-17, r^2= 1.6D-01 + 23 0.961090 1 As dzz 21 -0.648984 1 As dyy + 18 -0.312106 1 As dxx 22 0.219072 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.203960D+00 + MO Center= -4.9D-17, -1.5D-19, -1.6D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.885635 1 As dzz 21 0.824615 1 As dyy - - Vector 14 Occ=1.000000D+00 E=-1.620014D+00 - MO Center= -1.1D-16, 1.3D-17, -7.4D-17, r^2= 1.6D-01 + 20 1.661200 1 As dxz 19 -0.403371 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.203960D+00 + MO Center= -7.6D-17, 4.2D-17, 7.6D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.988269 1 As dxx 21 -0.544731 1 As dyy - 23 -0.443538 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-5.496492D-01 - MO Center= 8.7D-16, 3.0D-16, -2.1D-15, r^2= 1.3D+00 + 19 1.666228 1 As dxy 20 0.402887 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-8.496128D-01 + MO Center= 3.1D-16, 7.3D-17, -6.2D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.647993 1 As s 5 0.398582 1 As s - 3 -0.391970 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.256595D-01 - MO Center= -1.6D-15, 6.1D-16, 1.4D-16, r^2= 2.0D+00 + 4 0.621129 1 As s 5 0.431776 1 As s + 3 -0.410219 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.915526D-01 + MO Center= -1.8D-16, -1.1D-16, 8.6D-18, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.755124 1 As px 9 -0.293815 1 As px - 15 -0.268987 1 As px 14 -0.259946 1 As pz - 13 -0.231797 1 As py - - Vector 17 Occ=1.000000D+00 E=-2.256595D-01 - MO Center= 7.1D-17, -2.0D-15, 4.3D-16, r^2= 2.0D+00 + 13 0.607517 1 As py 12 0.587306 1 As px + 10 -0.234963 1 As py 9 -0.227147 1 As px + 16 -0.182333 1 As py 14 0.177922 1 As pz + 15 -0.176267 1 As px + + Vector 17 Occ=1.000000D+00 E=-3.915526D-01 + MO Center= 3.0D-16, 1.0D-17, 3.6D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.770051 1 As py 10 -0.299623 1 As py - 14 -0.281161 1 As pz 16 -0.274304 1 As py - - Vector 18 Occ=1.000000D+00 E=-2.256595D-01 - MO Center= 1.1D-15, 2.8D-16, 6.0D-16, r^2= 2.0D+00 + 12 0.574442 1 As px 14 -0.497996 1 As pz + 13 -0.409485 1 As py 9 -0.222171 1 As px + 11 0.192605 1 As pz 15 -0.172406 1 As px + 10 0.158373 1 As py + + Vector 18 Occ=1.000000D+00 E=-3.915526D-01 + MO Center= 1.7D-16, -3.4D-16, -1.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.738168 1 As pz 12 0.319086 1 As px - 11 -0.287217 1 As pz 17 -0.262947 1 As pz - 13 0.211677 1 As py - - Vector 19 Occ=0.000000D+00 E= 1.524605D-01 - MO Center= 2.3D-13, 6.6D-13, -1.1D-12, r^2= 4.1D+00 + 14 0.682646 1 As pz 13 -0.457063 1 As py + 12 0.265987 1 As px 11 -0.264020 1 As pz + 17 -0.204882 1 As pz 10 0.176774 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.963368D-01 + MO Center= 1.1D-14, -1.3D-15, 2.7D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.106139 1 As s 4 -1.743645 1 As s - 24 -0.582779 1 As dxx 27 -0.582779 1 As dyy - 29 -0.582779 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.533779D-01 - MO Center= -1.0D-13, -8.2D-13, 1.2D-13, r^2= 5.5D+00 + 5 3.112508 1 As s 4 -1.747391 1 As s + 24 -0.589239 1 As dxx 27 -0.589239 1 As dyy + 29 -0.589239 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.083132D-01 + MO Center= -1.0D-14, 2.8D-15, -2.1D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.262226 1 As py 13 1.103346 1 As py - 10 -0.299880 1 As py 17 -0.182302 1 As pz - 14 -0.159355 1 As pz 15 0.155369 1 As px - - Vector 21 Occ=0.000000D+00 E= 1.533779D-01 - MO Center= 1.1D-13, 1.3D-13, 1.0D-12, r^2= 5.5D+00 + 15 1.231003 1 As px 12 1.046213 1 As px + 16 -0.306335 1 As py 9 -0.282842 1 As px + 13 -0.260349 1 As py 17 0.248929 1 As pz + 14 0.211562 1 As pz + + Vector 21 Occ=0.000000D+00 E= 3.083132D-01 + MO Center= -4.9D-16, -1.2D-16, 1.9D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.265902 1 As pz 14 1.106560 1 As pz - 11 -0.300754 1 As pz 16 0.165068 1 As py - - Vector 22 Occ=0.000000D+00 E= 1.533779D-01 - MO Center= -2.4D-13, 3.3D-14, 2.4D-14, r^2= 5.5D+00 + 17 1.252816 1 As pz 14 1.064751 1 As pz + 11 -0.287853 1 As pz 15 -0.287576 1 As px + 12 -0.244407 1 As px + + Vector 22 Occ=0.000000D+00 E= 3.083132D-01 + MO Center= -2.6D-16, -1.0D-15, -2.2D-16, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.267129 1 As px 12 1.107632 1 As px - 9 -0.301045 1 As px 16 -0.173569 1 As py - 13 -0.151722 1 As py - - Vector 23 Occ=0.000000D+00 E= 3.150083D-01 - MO Center= 1.6D-17, 1.4D-17, 6.5D-18, r^2= 1.8D+00 + 16 1.248362 1 As py 13 1.060965 1 As py + 10 -0.286830 1 As py 15 0.270382 1 As px + 12 0.229794 1 As px 17 0.199153 1 As pz + 14 0.169257 1 As pz + + Vector 23 Occ=0.000000D+00 E= 5.107011D-01 + MO Center= 6.7D-18, 9.0D-18, -4.6D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.858191 1 As dxx 27 -0.771078 1 As dyy - 26 0.515167 1 As dxz 28 -0.408507 1 As dyz - 18 -0.206413 1 As dxx 21 0.185460 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 3.150083D-01 - MO Center= -1.6D-16, 1.0D-16, 5.2D-16, r^2= 1.8D+00 + 27 -0.768095 1 As dyy 24 0.742892 1 As dxx + 28 -0.541784 1 As dyz 25 -0.525793 1 As dxy + 26 0.524244 1 As dxz 21 0.181416 1 As dyy + 18 -0.175463 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.107011D-01 + MO Center= -2.2D-16, -4.5D-17, 2.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.763495 1 As dzz 26 -0.672534 1 As dxz - 27 -0.649122 1 As dyy 28 0.626067 1 As dyz - 25 0.499896 1 As dxy 23 -0.183637 1 As dzz - 20 0.161759 1 As dxz 21 0.156128 1 As dyy - 22 -0.150582 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 3.150083D-01 - MO Center= -3.0D-16, -2.3D-16, 2.2D-16, r^2= 1.8D+00 + 29 0.990916 1 As dzz 24 -0.620944 1 As dxx + 27 -0.369972 1 As dyy 26 0.237057 1 As dxz + 23 -0.234044 1 As dzz 28 -0.233491 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 5.107011D-01 + MO Center= -1.1D-16, 7.3D-17, 1.5D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.512882 1 As dxy 28 -0.723382 1 As dyz - 26 -0.367093 1 As dxz 19 -0.363880 1 As dxy - 29 -0.245930 1 As dzz 22 0.173989 1 As dyz - - Vector 26 Occ=0.000000D+00 E= 3.150083D-01 - MO Center= 1.7D-16, 1.9D-17, 2.7D-16, r^2= 1.8D+00 + 26 1.346617 1 As dxz 25 1.136548 1 As dxy + 20 -0.318057 1 As dxz 19 -0.268441 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 5.107011D-01 + MO Center= -1.6D-16, 3.3D-16, -1.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.232341 1 As dxz 28 1.011579 1 As dyz - 25 0.754579 1 As dxy 20 -0.296404 1 As dxz - 22 -0.243306 1 As dyz 19 -0.181492 1 As dxy - - Vector 27 Occ=0.000000D+00 E= 3.150083D-01 - MO Center= -2.1D-17, -9.0D-17, 5.6D-16, r^2= 1.8D+00 + 25 1.170561 1 As dxy 26 -0.896337 1 As dxz + 27 -0.522607 1 As dyy 28 0.355363 1 As dyz + 24 0.312626 1 As dxx 19 -0.276474 1 As dxy + 20 0.211705 1 As dxz 29 0.209981 1 As dzz + + Vector 27 Occ=0.000000D+00 E= 5.107011D-01 + MO Center= -7.1D-17, -2.1D-16, 8.3D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.011670 1 As dyz 26 -0.870499 1 As dxz - 29 -0.623157 1 As dzz 24 0.524421 1 As dxx - 22 -0.243328 1 As dyz 20 0.209373 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.116822D+00 - MO Center= -5.4D-17, -1.2D-16, 2.7D-16, r^2= 2.6D+00 + 28 1.629330 1 As dyz 25 -0.425479 1 As dxy + 26 0.426592 1 As dxz 22 -0.384831 1 As dyz + 27 -0.193131 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.404186D+00 + MO Center= 2.2D-17, -1.8D-17, 3.5D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.441815 1 As s 24 -1.820109 1 As dxx - 27 -1.820109 1 As dyy 29 -1.820109 1 As dzz - 4 0.776464 1 As s 3 -0.624105 1 As s - 2 0.178714 1 As s - - + 5 3.437417 1 As s 24 -1.822337 1 As dxx + 27 -1.822337 1 As dyy 29 -1.822337 1 As dzz + 4 0.791096 1 As s 3 -0.601831 1 As s + 2 0.181837 1 As s 18 -0.156786 1 As dxx + 21 -0.156786 1 As dyy 23 -0.156786 1 As dzz + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.783416D+01 - MO Center= -6.9D-17, 5.2D-17, -1.6D-16, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-5.032585D+01 + MO Center= -8.7D-18, 3.5D-17, 1.6D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.903763 1 As pz 6 0.332542 1 As px - 7 -0.244011 1 As py - - Vector 6 Occ=1.000000D+00 E=-6.933345D+00 - MO Center= -3.6D-17, 4.5D-17, -1.4D-16, r^2= 1.2D-01 + 6 0.619051 1 As px 7 -0.552374 1 As py + 8 -0.545131 1 As pz + + Vector 6 Occ=1.000000D+00 E=-8.116545D+00 + MO Center= -1.2D-16, 8.1D-17, -7.6D-18, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.144903 1 As s 2 -0.487254 1 As s - - Vector 7 Occ=1.000000D+00 E=-4.996691D+00 - MO Center= 9.3D-17, -1.3D-16, -7.8D-17, r^2= 1.3D-01 + 3 1.160593 1 As s 2 -0.485694 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.970711D+00 + MO Center= 3.3D-17, -6.8D-17, -3.1D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.961291 1 As py 11 0.428684 1 As pz - 7 0.383182 1 As py 9 -0.268948 1 As px - 8 0.170879 1 As pz - - Vector 8 Occ=1.000000D+00 E=-4.996691D+00 - MO Center= 6.9D-17, 4.1D-17, 1.3D-17, r^2= 1.3D-01 + 11 0.977686 1 As pz 10 -0.402986 1 As py + 8 0.391324 1 As pz 9 -0.242954 1 As px + 7 -0.161298 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.970711D+00 + MO Center= 1.4D-17, -1.1D-16, 2.5D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.017301 1 As px 6 0.405508 1 As px - 11 0.360471 1 As pz - - Vector 9 Occ=1.000000D+00 E=-4.996691D+00 - MO Center= -8.4D-17, 2.0D-17, 1.0D-16, r^2= 1.3D-01 + 9 0.833078 1 As px 10 0.544944 1 As py + 11 0.431636 1 As pz 6 0.333445 1 As px + 7 0.218117 1 As py 8 0.172765 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.970711D+00 + MO Center= -2.4D-16, 9.3D-17, -1.8D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.930846 1 As pz 10 -0.490673 1 As py - 8 0.371046 1 As pz 9 -0.270091 1 As px - 7 -0.195588 1 As py - - Vector 10 Occ=1.000000D+00 E=-1.612975D+00 - MO Center= 2.3D-16, 9.0D-17, 7.8D-17, r^2= 1.6D-01 + 10 0.847308 1 As py 9 -0.651343 1 As px + 7 0.339140 1 As py 6 -0.260704 1 As px + 11 0.187389 1 As pz + + Vector 10 Occ=1.000000D+00 E=-2.188389D+00 + MO Center= -9.5D-18, 3.1D-17, 4.7D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.520969 1 As dxz 22 0.775536 1 As dyz - 19 -0.195829 1 As dxy - - Vector 11 Occ=1.000000D+00 E=-1.612975D+00 - MO Center= -5.0D-17, 9.0D-17, 5.5D-17, r^2= 1.6D-01 + 22 0.880766 1 As dyz 18 -0.753250 1 As dxx + 21 0.701879 1 As dyy 20 0.246319 1 As dxz + + Vector 11 Occ=1.000000D+00 E=-2.188389D+00 + MO Center= -2.9D-17, -4.0D-17, 5.8D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.529678 1 As dyz 20 -0.760983 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.612975D+00 - MO Center= 3.3D-17, -9.5D-18, 2.9D-17, r^2= 1.6D-01 + 22 1.425026 1 As dyz 18 0.455267 1 As dxx + 21 -0.435895 1 As dyy 20 0.281265 1 As dxz + 19 -0.256641 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-2.188389D+00 + MO Center= -2.8D-17, -8.6D-18, 1.6D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.904372 1 As dyy 23 -0.691488 1 As dzz - 19 0.505222 1 As dxy 18 -0.212885 1 As dxx - - Vector 13 Occ=1.000000D+00 E=-1.612975D+00 - MO Center= 2.1D-18, -7.1D-17, -5.0D-17, r^2= 1.6D-01 + 20 1.667157 1 As dxz 22 -0.384494 1 As dyz + 19 -0.185997 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-2.188389D+00 + MO Center= 7.8D-17, -4.0D-17, 5.6D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.624910 1 As dxy 23 0.274806 1 As dzz - 21 -0.242230 1 As dyy 20 0.224968 1 As dxz - - Vector 14 Occ=1.000000D+00 E=-1.612975D+00 - MO Center= -4.0D-17, -2.4D-17, -5.6D-18, r^2= 1.6D-01 + 19 1.691162 1 As dxy 20 0.210229 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-2.188389D+00 + MO Center= 9.6D-17, 2.3D-17, 1.1D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.966647 1 As dxx 23 -0.656682 1 As dzz - 21 -0.309965 1 As dyy 19 0.151986 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-4.526121D-01 - MO Center= 5.9D-16, 1.5D-17, -1.5D-15, r^2= 1.3D+00 + 23 0.991745 1 As dzz 21 -0.546664 1 As dyy + 18 -0.445081 1 As dxx + + Vector 15 Occ=1.000000D+00 E=-6.211672D-01 + MO Center= 5.6D-16, -2.7D-17, -2.1D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.631557 1 As s 5 0.515655 1 As s - 3 -0.430323 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.319601D-01 - MO Center= -9.0D-16, 3.6D-16, -6.4D-16, r^2= 2.3D+00 + 5 0.643756 1 As s 4 0.531716 1 As s + 3 -0.428153 1 As s + + Vector 16 Occ=0.000000D+00 E=-2.075356D-02 + MO Center= -1.0D-16, -3.0D-16, -1.1D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.652112 1 As px 13 -0.373295 1 As py - 15 -0.334031 1 As px 9 -0.261063 1 As px - 16 0.191213 1 As py - - Vector 17 Occ=0.000000D+00 E=-1.319601D-01 - MO Center= 4.5D-16, 4.6D-16, -6.1D-16, r^2= 2.3D+00 + 17 0.586786 1 As pz 14 -0.512352 1 As pz + 11 0.232239 1 As pz + + Vector 17 Occ=0.000000D+00 E=-2.075356D-02 + MO Center= -6.5D-17, 6.4D-16, 6.3D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.644361 1 As py 12 0.369695 1 As px - 16 -0.330061 1 As py 10 -0.257960 1 As py - 15 -0.189369 1 As px - - Vector 18 Occ=0.000000D+00 E=-1.319601D-01 - MO Center= -2.3D-16, -3.5D-16, 1.2D-15, r^2= 2.3D+00 + 16 0.582267 1 As py 13 -0.508407 1 As py + 10 0.230450 1 As py + + Vector 18 Occ=0.000000D+00 E=-2.075356D-02 + MO Center= -3.6D-16, -4.4D-17, -8.8D-17, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.742868 1 As pz 17 -0.380519 1 As pz - 11 -0.297396 1 As pz - - Vector 19 Occ=0.000000D+00 E= 1.989107D-01 - MO Center= 2.5D-14, -1.7D-14, -1.6D-13, r^2= 4.1D+00 + 15 0.590091 1 As px 12 -0.515238 1 As px + 9 0.233547 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.691748D-01 + MO Center= 7.7D-16, 3.7D-16, -2.9D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.103982 1 As s 4 -1.748250 1 As s - 24 -0.585721 1 As dxx 27 -0.585721 1 As dyy - 29 -0.585721 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.072194D-01 - MO Center= 4.8D-15, 4.0D-14, 6.7D-15, r^2= 5.3D+00 + 5 3.234614 1 As s 4 -1.737966 1 As s + 24 -0.671312 1 As dxx 27 -0.671312 1 As dyy + 29 -0.671312 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.824165D-01 + MO Center= -3.4D-18, -3.4D-17, 4.3D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.234557 1 As py 13 1.153442 1 As py - 10 -0.319714 1 As py 17 0.210195 1 As pz - 14 0.196385 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.072194D-01 - MO Center= -4.9D-14, -1.9D-14, 1.5D-13, r^2= 5.3D+00 + 14 1.251549 1 As pz 17 1.133325 1 As pz + 11 -0.365391 1 As pz 12 -0.299138 1 As px + 15 -0.270881 1 As px + + Vector 21 Occ=0.000000D+00 E= 3.824165D-01 + MO Center= -9.6D-16, -3.3D-16, 3.5D-17, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.188207 1 As pz 14 1.110137 1 As pz - 15 -0.392741 1 As px 12 -0.366937 1 As px - 11 -0.307711 1 As pz 16 -0.155256 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.072194D-01 - MO Center= 2.0D-14, -3.5D-15, 6.2D-15, r^2= 5.3D+00 + 12 1.183494 1 As px 15 1.071699 1 As px + 13 0.408095 1 As py 16 0.369545 1 As py + 9 -0.345522 1 As px 14 0.326738 1 As pz + 17 0.295874 1 As pz + + Vector 22 Occ=0.000000D+00 E= 3.824165D-01 + MO Center= -5.2D-18, -6.0D-17, -8.5D-17, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.189146 1 As px 12 1.111014 1 As px - 17 0.366290 1 As pz 14 0.342223 1 As pz - 9 -0.307954 1 As px 16 -0.204815 1 As py - 13 -0.191358 1 As py - - Vector 23 Occ=0.000000D+00 E= 4.231022D-01 - MO Center= 5.5D-16, 6.3D-16, 2.8D-16, r^2= 1.8D+00 + 13 1.220376 1 As py 16 1.105097 1 As py + 12 -0.428737 1 As px 15 -0.388238 1 As px + 10 -0.356290 1 As py + + Vector 23 Occ=0.000000D+00 E= 6.277825D-01 + MO Center= 5.7D-16, 1.6D-16, 1.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.002265 1 As dyy 24 -0.594082 1 As dxx - 29 -0.408183 1 As dzz 28 0.273671 1 As dyz - 21 -0.234441 1 As dyy - - Vector 24 Occ=0.000000D+00 E= 4.231022D-01 - MO Center= -2.5D-16, 1.3D-16, 6.8D-16, r^2= 1.8D+00 + 25 1.614433 1 As dxy 28 0.571361 1 As dyz + 19 -0.367029 1 As dxy 26 -0.283870 1 As dxz + 29 -0.183944 1 As dzz 24 0.155941 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 6.277825D-01 + MO Center= 1.8D-16, 4.2D-18, 4.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.462988 1 As dxz 29 -0.477391 1 As dzz - 28 -0.465211 1 As dyz 24 0.385147 1 As dxx - 20 -0.342209 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 4.231022D-01 - MO Center= -2.0D-16, -2.9D-16, 5.2D-16, r^2= 1.8D+00 + 29 0.953013 1 As dzz 24 -0.744253 1 As dxx + 25 0.304068 1 As dxy 23 -0.216660 1 As dzz + 27 -0.208760 1 As dyy 18 0.169200 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 6.277825D-01 + MO Center= 3.7D-16, 1.7D-16, -1.1D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.862924 1 As dyz 29 -0.716241 1 As dzz - 24 0.710087 1 As dxx 26 -0.574027 1 As dxz - 22 -0.201848 1 As dyz 23 0.167537 1 As dzz - 18 -0.166097 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 4.231022D-01 - MO Center= -5.3D-16, 7.8D-17, 1.2D-16, r^2= 1.8D+00 + 28 1.520367 1 As dyz 26 0.808534 1 As dxz + 25 -0.394033 1 As dxy 22 -0.345644 1 As dyz + 20 -0.183814 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 6.277825D-01 + MO Center= 7.6D-17, -7.6D-16, -2.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.654208 1 As dxy 28 -0.557939 1 As dyz - 19 -0.386938 1 As dxy 26 -0.281915 1 As dxz - - Vector 27 Occ=0.000000D+00 E= 4.231022D-01 - MO Center= 2.8D-16, -1.2D-16, 2.3D-16, r^2= 1.8D+00 + 27 0.992732 1 As dyy 24 -0.674394 1 As dxx + 29 -0.318338 1 As dzz 21 -0.225690 1 As dyy + 26 -0.218553 1 As dxz 18 0.153318 1 As dxx + + Vector 27 Occ=0.000000D+00 E= 6.277825D-01 + MO Center= -5.8D-17, 9.3D-17, -2.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.335286 1 As dyz 26 0.762175 1 As dxz - 25 0.600923 1 As dxy 29 0.367358 1 As dzz - 22 -0.312338 1 As dyz 24 -0.193372 1 As dxx - 20 -0.178281 1 As dxz 27 -0.173986 1 As dyy - - Vector 28 Occ=0.000000D+00 E= 1.176580D+00 - MO Center= -3.8D-16, 8.5D-17, 4.8D-16, r^2= 2.6D+00 + 26 1.529359 1 As dxz 28 -0.690058 1 As dyz + 25 0.526337 1 As dxy 20 -0.347688 1 As dxz + 22 0.156880 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.469302D+00 + MO Center= 1.3D-16, -3.4D-17, -8.5D-17, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.429941 1 As s 24 -1.820185 1 As dxx - 27 -1.820185 1 As dyy 29 -1.820185 1 As dzz - 4 0.763802 1 As s 3 -0.613205 1 As s - 2 0.175953 1 As s + 5 3.290225 1 As s 24 -1.794081 1 As dxx + 27 -1.794081 1 As dyy 29 -1.794081 1 As dzz + 4 0.861428 1 As s 3 -0.593715 1 As s + 2 0.186368 1 As s 18 -0.154430 1 As dxx + 21 -0.154430 1 As dyy 23 -0.154430 1 As dzz + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 5 4 6 8 7 9 11 + overlap 1.000 1.000 0.593 0.719 0.835 1.000 0.809 0.806 0.824 0.884 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 14 12 13 15 18 17 16 19 21 + overlap 0.900 0.968 0.971 0.987 0.998 0.744 0.663 0.879 0.997 0.812 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 26 24 27 23 25 28 29 + overlap 0.961 0.812 0.846 0.921 0.860 0.747 0.944 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7536 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.85E-4 2.87E-4 2.90E-4 4.83E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.32E-2 6.60E-2 6.77E-2 6.77E-2 6.77E-2 6.77E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.68 0.68 0.69 0.69 0.69 0.69 0.12 0.0 0.0 0.0 +dft:xcrho 60 63 66 0.24 0.25 0.26 0.25 0.25 0.26 3.96E-3 0.0 0.0 0.0 +dft:tabcd 60 63 66 0.15 0.16 0.16 0.16 0.16 0.16 2.48E-3 0.0 0.0 0.0 +dft:ebf 60 63 66 4.70E-2 4.95E-2 5.10E-2 4.51E-2 4.61E-2 4.78E-2 7.24E-4 0.0 0.0 0.0 +dft:excf 60 63 66 4.40E-2 4.47E-2 4.50E-2 4.15E-2 4.39E-2 4.56E-2 6.91E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 1.77E-3 1.77E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 1.00E-3 1.25E-3 2.00E-3 5.10E-5 5.15E-5 5.20E-5 8.66E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.47E-3 1.47E-3 1.47E-3 1.23E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 4.80E-3 4.80E-3 4.80E-3 8.01E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.68 0.69 0.69 0.69 0.69 0.69 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.00E-3 3.00E-3 3.68E-3 3.77E-3 3.81E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.25E-3 1.00E-2 9.95E-3 9.97E-3 9.97E-3 9.97E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.76 0.77 0.77 0.78 0.78 0.78 0.78 0.0 0.0 0.0 +dft:total 1 1 1 0.77 0.78 0.79 0.80 0.80 0.80 0.80 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm06 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F T F F F 1.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M06 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 39.6 + Time prior to 1st pass: 39.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.6993688476 -2.24D+03 1.39D-02 2.77D-02 39.7 + 3.53D-03 1.03D-02 + d= 0,ls=0.0,diis 2 -2235.7204470291 -2.11D-02 2.48D-03 1.79D-03 39.8 + 1.99D-03 1.44D-03 + d= 0,ls=0.0,diis 3 -2235.7217729986 -1.33D-03 1.20D-03 1.12D-04 40.0 + 1.44D-03 1.32D-04 + d= 0,ls=0.0,diis 4 -2235.7219795456 -2.07D-04 2.43D-04 2.66D-06 40.1 + 9.09D-04 2.16D-05 + d= 0,ls=0.0,diis 5 -2235.7219992164 -1.97D-05 2.26D-05 3.35D-08 40.2 + 9.03D-05 2.06D-07 + d= 0,ls=0.0,diis 6 -2235.7219993798 -1.63D-07 1.78D-06 3.94D-10 40.3 + 1.96D-06 4.56D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.721999379824 + One electron energy = -3112.582894834180 + Coulomb energy = 960.183359036274 + Exchange-Corr. energy = -83.322463581919 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000008836 + + Total iterative time = 0.8s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.030298D+01 + MO Center= -2.7D-18, -1.4D-17, -9.5D-19, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.733358 1 As py 6 0.558968 1 As px + 8 0.368136 1 As pz + + Vector 6 Occ=1.000000D+00 E=-8.129590D+00 + MO Center= 2.8D-16, 8.7D-17, 1.4D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.167443 1 As s 2 -0.485458 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.984167D+00 + MO Center= 1.8D-16, 5.9D-17, -3.4D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.046364 1 As pz 8 0.418414 1 As pz + 10 -0.242314 1 As py 9 -0.163555 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.984167D+00 + MO Center= -3.7D-17, -2.8D-16, -3.0D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.910816 1 As px 10 0.529644 1 As py + 6 0.364212 1 As px 11 0.265021 1 As pz + 7 0.211791 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.984167D+00 + MO Center= -2.4D-16, -2.8D-17, -1.9D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.917118 1 As py 9 -0.569218 1 As px + 7 0.366732 1 As py 6 -0.227615 1 As px + + Vector 10 Occ=1.000000D+00 E=-2.194488D+00 + MO Center= 9.5D-17, -5.2D-17, -1.3D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.093925 1 As dyz 20 1.056635 1 As dxz + 19 -0.804388 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-2.194488D+00 + MO Center= -6.5D-17, 6.5D-17, -7.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.962077 1 As dxz 21 -0.635389 1 As dyy + 19 0.612379 1 As dxy 18 0.566647 1 As dxx + 22 0.449858 1 As dyz + + Vector 12 Occ=1.000000D+00 E=-2.194488D+00 + MO Center= -5.5D-17, 7.7D-17, 1.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.119159 1 As dxy 20 0.675338 1 As dxz + 18 -0.612512 1 As dxx 21 0.471998 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-2.194488D+00 + MO Center= -1.2D-16, -8.9D-17, 3.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.229748 1 As dyz 19 -0.826682 1 As dxy + 20 0.620484 1 As dxz 18 -0.354990 1 As dxx + 21 0.206226 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-2.194488D+00 + MO Center= -9.8D-18, -7.9D-17, 6.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.969753 1 As dzz 21 -0.564166 1 As dyy + 18 -0.405587 1 As dxx 20 -0.280871 1 As dxz + 22 -0.180745 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-8.272769D-01 + MO Center= -4.0D-17, 3.0D-16, 2.2D-18, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.618061 1 As s 5 0.390525 1 As s + 3 -0.382746 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.842102D-01 + MO Center= 1.1D-15, -3.6D-15, -3.6D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.587452 1 As pz 13 0.571658 1 As py + 11 -0.226514 1 As pz 12 -0.223581 1 As px + 10 -0.220424 1 As py 17 -0.190409 1 As pz + 16 -0.185290 1 As py + + Vector 17 Occ=1.000000D+00 E=-3.842102D-01 + MO Center= -2.6D-16, 5.5D-16, -2.6D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.717265 1 As px 14 0.427029 1 As pz + 9 -0.276568 1 As px 15 -0.232485 1 As px + 11 -0.164657 1 As pz 13 -0.158298 1 As py + + Vector 18 Occ=1.000000D+00 E=-3.842102D-01 + MO Center= -2.2D-16, -2.4D-15, 2.9D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.608300 1 As py 14 -0.440939 1 As pz + 12 0.396767 1 As px 10 -0.234553 1 As py + 16 -0.197167 1 As py 11 0.170021 1 As pz + 9 -0.152988 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.547452D-01 + MO Center= 1.1D-14, 1.1D-15, 1.5D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.272027 1 As px 12 1.094498 1 As px + 9 -0.295305 1 As px 17 0.176174 1 As pz + 14 0.151587 1 As pz + + Vector 20 Occ=0.000000D+00 E= 2.547452D-01 + MO Center= -3.8D-16, 1.3D-15, 2.4D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.085872 1 As pz 14 0.934324 1 As pz + 16 0.662557 1 As py 13 0.570088 1 As py + 11 -0.252088 1 As pz 15 -0.210685 1 As px + 12 -0.181281 1 As px 10 -0.153815 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.547452D-01 + MO Center= 1.4D-16, 1.6D-15, -8.2D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.100049 1 As py 13 0.946522 1 As py + 17 -0.672557 1 As pz 14 -0.578692 1 As pz + 10 -0.255380 1 As py 11 0.156136 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.770913D-01 + MO Center= -1.1D-14, -3.7D-15, -3.0D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.286103 1 As s 4 -1.698569 1 As s + 24 -0.683244 1 As dxx 27 -0.683244 1 As dyy + 29 -0.683244 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.949147D-01 + MO Center= -2.4D-16, -2.4D-16, -3.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.223906 1 As dxy 26 -0.704936 1 As dxz + 27 0.615171 1 As dyy 29 -0.310404 1 As dzz + 24 -0.304767 1 As dxx 19 -0.285863 1 As dxy + 20 0.164649 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 4.949147D-01 + MO Center= -1.6D-15, 4.9D-15, -1.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.613998 1 As dyz 29 -0.384724 1 As dzz + 22 -0.376975 1 As dyz 24 0.284835 1 As dxx + 25 -0.195619 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 4.949147D-01 + MO Center= -8.5D-16, -4.6D-16, 1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.313799 1 As dxz 27 0.660833 1 As dyy + 29 -0.398364 1 As dzz 20 -0.306859 1 As dxz + 24 -0.262469 1 As dxx 25 -0.241368 1 As dxy + 21 -0.154348 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 4.949147D-01 + MO Center= 1.5D-15, 2.3D-16, 9.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.787509 1 As dzz 28 0.711737 1 As dyz + 24 -0.668993 1 As dxx 26 0.487617 1 As dxz + 25 0.471621 1 As dxy 23 -0.183935 1 As dzz + 22 -0.166237 1 As dyz 18 0.156254 1 As dxx + + Vector 27 Occ=0.000000D+00 E= 4.949147D-01 + MO Center= 1.7D-16, 5.9D-16, 5.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.146039 1 As dxy 26 0.812850 1 As dxz + 24 0.594120 1 As dxx 27 -0.451968 1 As dyy + 19 -0.267676 1 As dxy 20 -0.189854 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.355525D+00 + MO Center= 2.7D-17, -7.1D-19, -2.3D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.284139 1 As s 24 -1.792405 1 As dxx + 27 -1.792405 1 As dyy 29 -1.792405 1 As dzz + 4 0.892525 1 As s 3 -0.582359 1 As s + 2 0.191098 1 As s 18 -0.163644 1 As dxx + 21 -0.163644 1 As dyy 23 -0.163644 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.029291D+01 + MO Center= 2.2D-17, 2.5D-18, 7.4D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.711493 1 As px 7 -0.585012 1 As py + 8 0.370471 1 As pz + + Vector 6 Occ=1.000000D+00 E=-8.114403D+00 + MO Center= 1.8D-16, 3.8D-18, 9.9D-18, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.163840 1 As s 2 -0.485564 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.964554D+00 + MO Center= -1.1D-16, -8.9D-17, 1.4D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.067008 1 As pz 8 0.426773 1 As pz + 10 -0.171195 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.964554D+00 + MO Center= 1.6D-16, -5.9D-16, 3.1D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.066184 1 As py 7 0.426443 1 As py + 11 0.181307 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.964554D+00 + MO Center= -5.3D-16, 2.2D-16, 1.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.075988 1 As px 6 0.430365 1 As px + + Vector 10 Occ=1.000000D+00 E=-2.185377D+00 + MO Center= -8.2D-18, 2.2D-16, -1.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.935626 1 As dyy 18 -0.760659 1 As dxx + 23 -0.174967 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-2.185377D+00 + MO Center= 2.0D-16, -1.3D-16, 1.7D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.816551 1 As dzz 20 0.793889 1 As dxz + 18 0.549545 1 As dxx 19 -0.413597 1 As dxy + 22 0.307083 1 As dyz 21 0.267006 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-2.185377D+00 + MO Center= 6.4D-17, 4.6D-17, 3.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.296833 1 As dxz 22 -0.834105 1 As dyz + 19 -0.412185 1 As dxy 23 0.370906 1 As dzz + 18 -0.247907 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-2.185377D+00 + MO Center= 6.0D-17, 6.0D-17, -7.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.476907 1 As dyz 20 0.564358 1 As dxz + 23 0.387434 1 As dzz 18 -0.220247 1 As dxx + 21 -0.167187 1 As dyy 19 -0.151113 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.185377D+00 + MO Center= -1.7D-18, -1.6D-16, -5.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.615572 1 As dxy 20 0.587312 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-5.950983D-01 + MO Center= -1.0D-16, 4.9D-16, 3.5D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.530268 1 As s 5 0.507183 1 As s + 3 -0.411784 1 As s + + Vector 16 Occ=0.000000D+00 E=-9.484366D-03 + MO Center= 3.2D-16, 2.3D-17, -3.6D-16, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.563353 1 As pz 17 -0.538860 1 As pz + 11 -0.244997 1 As pz + + Vector 17 Occ=0.000000D+00 E=-9.484366D-03 + MO Center= -2.5D-15, 3.2D-15, -2.7D-16, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.578543 1 As py 16 -0.553389 1 As py + 10 -0.251603 1 As py + + Vector 18 Occ=0.000000D+00 E=-9.484366D-03 + MO Center= 3.0D-16, -3.5D-17, 6.5D-17, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.561556 1 As px 15 -0.537140 1 As px + 9 -0.244215 1 As px + + Vector 19 Occ=0.000000D+00 E= 3.182879D-01 + MO Center= -4.6D-16, 1.7D-15, 3.4D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.015337 1 As s 4 -1.807089 1 As s + 24 -0.546762 1 As dxx 27 -0.546762 1 As dyy + 29 -0.546762 1 As dzz 2 -0.150537 1 As s + 3 -0.151073 1 As s + + Vector 20 Occ=0.000000D+00 E= 3.844019D-01 + MO Center= 7.3D-16, -6.8D-16, -3.3D-15, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.238379 1 As pz 17 1.165027 1 As pz + 11 -0.356342 1 As pz 12 -0.271295 1 As px + 15 -0.255225 1 As px + + Vector 21 Occ=0.000000D+00 E= 3.844019D-01 + MO Center= 1.0D-15, -1.5D-15, 2.6D-16, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.100970 1 As py 16 1.035757 1 As py + 12 -0.598939 1 As px 15 -0.563462 1 As px + 10 -0.316803 1 As py 14 -0.210339 1 As pz + 17 -0.197880 1 As pz 9 0.172344 1 As px + + Vector 22 Occ=0.000000D+00 E= 3.844019D-01 + MO Center= -3.5D-17, -3.6D-16, -1.4D-16, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.087555 1 As px 15 1.023137 1 As px + 13 0.628529 1 As py 16 0.591300 1 As py + 9 -0.312943 1 As px 14 0.193081 1 As pz + 10 -0.180858 1 As py 17 0.181644 1 As pz + + Vector 23 Occ=0.000000D+00 E= 5.488065D-01 + MO Center= -5.0D-16, -3.4D-16, -4.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.399485 1 As dxz 28 -0.544921 1 As dyz + 27 -0.480409 1 As dyy 29 0.360703 1 As dzz + 25 -0.354661 1 As dxy 20 -0.313434 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 5.488065D-01 + MO Center= -9.3D-16, -2.3D-16, 4.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.986527 1 As dxx 29 -0.651956 1 As dzz + 27 -0.334570 1 As dyy 28 -0.273373 1 As dyz + 18 -0.220946 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 5.488065D-01 + MO Center= 9.9D-16, -2.1D-15, 1.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.769827 1 As dxy 27 -0.770467 1 As dyy + 29 0.625569 1 As dzz 28 0.558890 1 As dyz + 26 -0.463512 1 As dxz 19 -0.172413 1 As dxy + 21 0.172557 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 5.488065D-01 + MO Center= 2.8D-17, 2.6D-16, -9.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.563601 1 As dyz 26 0.603958 1 As dxz + 25 -0.425875 1 As dxy 22 -0.350190 1 As dyz + 29 -0.203793 1 As dzz 24 0.165461 1 As dxx + + Vector 27 Occ=0.000000D+00 E= 5.488065D-01 + MO Center= 4.8D-16, 3.9D-16, 2.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.487762 1 As dxy 26 0.758630 1 As dxz + 19 -0.333204 1 As dxy 27 0.325721 1 As dyy + 29 -0.236414 1 As dzz 20 -0.169906 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.406320D+00 + MO Center= 2.1D-17, 2.4D-17, -3.5D-18, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.505901 1 As s 24 -1.835138 1 As dxx + 27 -1.835138 1 As dyy 29 -1.835138 1 As dzz + 4 0.771611 1 As s 3 -0.596456 1 As s + 2 0.182417 1 As s 18 -0.164641 1 As dxx + 21 -0.164641 1 As dyy 23 -0.164641 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 9 8 12 + overlap 1.000 1.000 0.932 0.981 0.944 1.000 0.966 0.862 0.896 0.889 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 14 13 11 15 17 16 17 22 20 + overlap 0.693 0.734 0.840 0.870 0.999 0.704 0.680 0.635 0.887 0.869 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 19 23 26 25 24 27 28 29 + overlap 0.807 0.997 0.736 0.897 0.786 0.787 0.634 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7523 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 9.99D-08 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.91E-4 2.93E-4 2.95E-4 4.92E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.52E-2 6.70E-2 6.76E-2 6.76E-2 6.76E-2 6.76E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.73 0.73 0.74 0.74 0.74 0.74 0.12 0.0 0.0 0.0 +dft:xcrho 42 63 96 0.24 0.25 0.25 0.24 0.25 0.25 2.63E-3 0.0 0.0 0.0 +dft:tabcd 42 63 96 0.15 0.16 0.16 0.15 0.16 0.17 1.74E-3 0.0 0.0 0.0 +dft:ebf 42 63 96 3.80E-2 4.27E-2 4.70E-2 4.44E-2 4.61E-2 4.86E-2 5.06E-4 0.0 0.0 0.0 +dft:excf 42 63 96 9.20E-2 9.57E-2 0.10 9.55E-2 9.73E-2 0.10 1.04E-3 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 1.76E-3 1.76E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.91E-5 5.04E-5 5.44E-5 9.06E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.46E-3 1.47E-3 1.47E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 4.89E-3 4.89E-3 4.90E-3 8.16E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.73 0.73 0.74 0.74 0.74 0.74 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.50E-3 5.00E-3 3.70E-3 3.84E-3 3.91E-3 4.29E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 8.00E-3 1.00E-2 1.01E-2 1.01E-2 1.01E-2 1.01E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.81 0.82 0.83 0.83 0.83 0.83 0.83 0.0 0.0 0.0 +dft:total 1 1 1 0.83 0.83 0.84 0.85 0.85 0.85 0.85 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 4.02D-05s + + + Task times cpu: 0.8s wall: 0.9s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm06-L uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F T F F F 1.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M06-L Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 40.4 + Time prior to 1st pass: 40.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.6428010518 -2.24D+03 1.28D-02 2.43D-02 40.6 + 5.21D-03 8.43D-03 + d= 0,ls=0.0,diis 2 -2235.6621747907 -1.94D-02 2.56D-03 1.77D-03 40.7 + 3.74D-03 1.54D-03 + d= 0,ls=0.0,diis 3 -2235.6638780578 -1.70D-03 1.47D-03 1.70D-04 40.8 + 2.05D-03 2.18D-04 + d= 0,ls=0.0,diis 4 -2235.6641248838 -2.47D-04 2.11D-04 2.81D-06 41.1 + 2.43D-04 3.85D-06 + d= 0,ls=0.0,diis 5 -2235.6641284837 -3.60D-06 4.11D-06 4.04D-09 41.2 + 1.88D-05 4.70D-08 + d= 0,ls=0.0,diis 6 -2235.6641284932 -9.46D-09 2.04D-06 2.03D-10 41.3 + 6.76D-06 1.54D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.664128493205 + One electron energy = -3112.397485491764 + Coulomb energy = 959.981861345085 + Exchange-Corr. energy = -83.248504346527 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000008966 + + Total iterative time = 0.9s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.029960D+01 + MO Center= 1.7D-17, 2.6D-18, -5.9D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.911913 1 As pz 6 -0.392625 1 As px + + Vector 6 Occ=1.000000D+00 E=-8.136334D+00 + MO Center= 2.2D-16, 6.5D-17, -2.2D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.172325 1 As s 2 -0.484160 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.991445D+00 + MO Center= -7.5D-17, 2.2D-17, 1.6D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.968408 1 As py 9 -0.475300 1 As px + 7 0.387141 1 As py 6 -0.190011 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.991445D+00 + MO Center= 4.6D-17, 5.8D-16, 6.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.913173 1 As pz 9 -0.473152 1 As px + 8 0.365059 1 As pz 10 -0.347854 1 As py + 6 -0.189152 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.991445D+00 + MO Center= -2.3D-16, -1.8D-16, -2.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.853802 1 As px 11 0.574316 1 As pz + 10 0.346329 1 As py 6 0.341324 1 As px + 8 0.229594 1 As pz + + Vector 10 Occ=1.000000D+00 E=-2.198748D+00 + MO Center= 3.4D-17, 1.3D-16, 3.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.915678 1 As dyy 18 -0.777362 1 As dxx + 22 -0.154279 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-2.198748D+00 + MO Center= 4.5D-17, -4.3D-16, -6.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.552979 1 As dyz 20 -0.571533 1 As dxz + 19 -0.267372 1 As dxy 23 0.199633 1 As dzz + 18 -0.187199 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-2.198748D+00 + MO Center= 1.2D-17, -7.7D-17, 8.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.286265 1 As dxy 23 0.632755 1 As dzz + 18 -0.431047 1 As dxx 21 -0.201708 1 As dyy + 20 -0.193567 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-2.198748D+00 + MO Center= 1.0D-16, 2.0D-17, 1.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.035774 1 As dxy 23 -0.722679 1 As dzz + 20 -0.479436 1 As dxz 18 0.401879 1 As dxx + 21 0.320800 1 As dyy 22 0.289705 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-2.198748D+00 + MO Center= -1.0D-17, 2.7D-17, 2.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.538173 1 As dxz 22 0.652842 1 As dyz + 19 0.385768 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-8.355836D-01 + MO Center= -3.0D-17, -2.2D-16, -4.6D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.617089 1 As s 5 0.436159 1 As s + 3 -0.399034 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.848844D-01 + MO Center= -5.6D-16, -2.0D-16, -2.2D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.726110 1 As py 14 -0.427817 1 As pz + 10 -0.281409 1 As py 16 -0.237594 1 As py + 11 0.165804 1 As pz + + Vector 17 Occ=1.000000D+00 E=-3.848844D-01 + MO Center= 1.2D-16, 3.9D-16, 5.2D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.704633 1 As pz 13 0.379312 1 As py + 12 -0.280197 1 As px 11 -0.273085 1 As pz + 17 -0.230567 1 As pz + + Vector 18 Occ=1.000000D+00 E=-3.848844D-01 + MO Center= -3.9D-17, -1.8D-16, -6.6D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.794829 1 As px 9 -0.308041 1 As px + 15 -0.260080 1 As px 13 0.218591 1 As py + 14 0.198393 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.750396D-01 + MO Center= 6.9D-16, -1.3D-15, -1.1D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.192090 1 As s 4 -1.730386 1 As s + 24 -0.632498 1 As dxx 27 -0.632498 1 As dyy + 29 -0.632498 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.935722D-01 + MO Center= 5.6D-16, 2.1D-17, 8.4D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.286147 1 As px 12 1.108380 1 As px + 9 -0.300248 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.935722D-01 + MO Center= -5.7D-16, 5.9D-15, 7.9D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.027874 1 As pz 14 0.885805 1 As pz + 16 0.773412 1 As py 13 0.666514 1 As py + 11 -0.239955 1 As pz 10 -0.180552 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.935722D-01 + MO Center= -1.6D-16, -4.7D-15, 3.7D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.030652 1 As py 13 0.888199 1 As py + 17 -0.773695 1 As pz 14 -0.666757 1 As pz + 10 -0.240604 1 As py 11 0.180617 1 As pz + + Vector 23 Occ=0.000000D+00 E= 5.099452D-01 + MO Center= 1.4D-16, 4.4D-16, -2.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.942780 1 As dyz 25 0.893284 1 As dxy + 27 0.679170 1 As dyy 29 -0.451408 1 As dzz + 24 -0.227762 1 As dxx 22 0.221530 1 As dyz + 19 -0.209900 1 As dxy 21 -0.159588 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 5.099452D-01 + MO Center= -5.8D-17, 9.1D-17, 2.1D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.250353 1 As dyz 24 -0.573865 1 As dxx + 26 -0.486246 1 As dxz 27 0.487428 1 As dyy + 25 0.425988 1 As dxy 22 -0.293802 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 5.099452D-01 + MO Center= 5.2D-18, 5.1D-17, -3.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.908714 1 As dxy 29 0.843394 1 As dzz + 27 -0.449410 1 As dyy 24 -0.393985 1 As dxx + 28 -0.391651 1 As dyz 19 -0.213526 1 As dxy + 23 -0.198177 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 5.099452D-01 + MO Center= -1.5D-16, -4.4D-16, 1.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.142238 1 As dxy 24 0.710763 1 As dxx + 28 0.519925 1 As dyz 27 -0.366597 1 As dyy + 29 -0.344166 1 As dzz 19 -0.268398 1 As dxy + 26 -0.197374 1 As dxz 18 -0.167012 1 As dxx + + Vector 27 Occ=0.000000D+00 E= 5.099452D-01 + MO Center= -6.7D-17, -1.8D-17, 2.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.682664 1 As dxz 28 0.504095 1 As dyz + 20 -0.395385 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.402454D+00 + MO Center= 8.6D-18, -2.2D-17, -5.5D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.362465 1 As s 24 -1.807169 1 As dxx + 27 -1.807169 1 As dyy 29 -1.807169 1 As dzz + 4 0.832836 1 As s 3 -0.601671 1 As s + 2 0.184384 1 As s 18 -0.154375 1 As dxx + 21 -0.154375 1 As dyy 23 -0.154375 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.028912D+01 + MO Center= -2.2D-17, 1.9D-17, -3.6D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.770082 1 As px 8 0.498534 1 As pz + 7 -0.379903 1 As py + + Vector 6 Occ=1.000000D+00 E=-8.118042D+00 + MO Center= 1.9D-16, -2.5D-17, -5.1D-18, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.171097 1 As s 2 -0.484122 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.967515D+00 + MO Center= -3.7D-16, -9.9D-17, 1.8D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.055797 1 As px 6 0.422177 1 As px + 11 0.240741 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.967515D+00 + MO Center= -3.2D-17, -4.3D-16, 2.8D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.967159 1 As pz 10 -0.454268 1 As py + 8 0.386733 1 As pz 9 -0.189779 1 As px + 7 -0.181646 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.967515D+00 + MO Center= -1.7D-16, -2.2D-16, -7.5D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.983008 1 As py 11 0.429441 1 As pz + 7 0.393071 1 As py 8 0.171718 1 As pz + 9 -0.164465 1 As px + + Vector 10 Occ=1.000000D+00 E=-2.184600D+00 + MO Center= 1.3D-16, 2.3D-16, -1.9D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.974532 1 As dxx 21 -0.500043 1 As dyy + 23 -0.474488 1 As dzz 22 0.309616 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-2.184600D+00 + MO Center= -1.5D-16, 2.2D-16, 8.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.431855 1 As dyz 20 -0.635638 1 As dxz + 19 -0.631060 1 As dxy 18 -0.197984 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-2.184600D+00 + MO Center= -8.1D-18, 7.7D-17, -9.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.866898 1 As dzz 21 0.847232 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-2.184600D+00 + MO Center= 2.1D-16, 7.3D-17, -5.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.592858 1 As dxz 22 0.554331 1 As dyz + 19 -0.352226 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.184600D+00 + MO Center= 1.6D-16, 1.3D-16, 6.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.556494 1 As dxy 22 0.712420 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-6.280129D-01 + MO Center= -5.3D-18, 8.3D-17, 6.0D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.658675 1 As s 4 0.525333 1 As s + 3 -0.427341 1 As s + + Vector 16 Occ=0.000000D+00 E=-2.121960D-02 + MO Center= -2.2D-16, 2.2D-16, 4.3D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.408577 1 As py 16 -0.403253 1 As py + 12 -0.304377 1 As px 15 0.300412 1 As px + 14 0.259697 1 As pz 17 -0.256313 1 As pz + 10 -0.179880 1 As py + + Vector 17 Occ=0.000000D+00 E=-2.121960D-02 + MO Center= -1.8D-16, -9.6D-18, -3.2D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.484247 1 As pz 17 -0.477938 1 As pz + 12 0.290021 1 As px 15 -0.286242 1 As px + 11 -0.213195 1 As pz + + Vector 18 Occ=0.000000D+00 E=-2.121960D-02 + MO Center= -1.2D-16, -2.2D-16, -2.3D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.387641 1 As px 13 0.389451 1 As py + 15 -0.382590 1 As px 16 -0.384377 1 As py + 9 -0.170663 1 As px 10 -0.171460 1 As py + 14 -0.158383 1 As pz 17 0.156320 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.888004D-01 + MO Center= -1.6D-16, -1.5D-15, 1.2D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.140244 1 As s 4 -1.766512 1 As s + 24 -0.621044 1 As dxx 27 -0.621044 1 As dyy + 29 -0.621044 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 4.118216D-01 + MO Center= -6.1D-16, 1.0D-15, -6.2D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170242 1 As py 16 1.093609 1 As py + 12 -0.493484 1 As px 15 -0.461168 1 As px + 10 -0.338616 1 As py + + Vector 21 Occ=0.000000D+00 E= 4.118216D-01 + MO Center= 5.6D-16, 1.3D-16, 1.3D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.172425 1 As px 15 1.095649 1 As px + 13 0.498943 1 As py 16 0.466270 1 As py + 9 -0.339248 1 As px + + Vector 22 Occ=0.000000D+00 E= 4.118216D-01 + MO Center= 1.7D-16, 1.8D-17, -8.8D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.269164 1 As pz 17 1.186054 1 As pz + 11 -0.367240 1 As pz + + Vector 23 Occ=0.000000D+00 E= 6.326138D-01 + MO Center= -1.5D-16, -4.6D-17, 2.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.424852 1 As dxz 28 -0.775711 1 As dyz + 25 0.355675 1 As dxy 20 -0.324373 1 As dxz + 29 -0.307363 1 As dzz 27 0.303186 1 As dyy + 22 0.176593 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 6.326138D-01 + MO Center= 4.8D-16, 1.5D-16, 9.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.698545 1 As dxy 28 0.464265 1 As dyz + 19 -0.386680 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 6.326138D-01 + MO Center= 2.8D-16, -8.0D-17, -6.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.816176 1 As dzz 28 0.779576 1 As dyz + 24 0.748123 1 As dxx 25 -0.230811 1 As dxy + 23 0.185805 1 As dzz 22 -0.177473 1 As dyz + 18 -0.170313 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 6.326138D-01 + MO Center= 1.2D-16, 1.6D-16, 7.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.279757 1 As dyz 26 0.702157 1 As dxz + 24 -0.554547 1 As dxx 27 0.347025 1 As dyy + 22 -0.291341 1 As dyz 25 -0.241718 1 As dxy + 29 0.207523 1 As dzz 20 -0.159849 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 6.326138D-01 + MO Center= -3.6D-16, -1.6D-17, -4.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.907746 1 As dyy 26 -0.759994 1 As dxz + 29 -0.489893 1 As dzz 24 -0.417852 1 As dxx + 28 -0.261674 1 As dyz 21 -0.206652 1 As dyy + 20 0.173016 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.513633D+00 + MO Center= -4.4D-17, 3.7D-17, -2.4D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.370864 1 As s 24 -1.807731 1 As dxx + 27 -1.807731 1 As dyy 29 -1.807731 1 As dzz + 4 0.805490 1 As s 3 -0.617419 1 As s + 2 0.179564 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 9 8 7 10 + overlap 1.000 1.000 0.657 0.745 0.783 1.000 0.919 0.960 0.903 0.789 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 14 14 13 15 18 16 18 19 21 + overlap 0.965 0.605 0.647 0.904 0.998 0.632 0.850 0.727 0.998 0.905 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 20 27 26 25 24 23 28 29 + overlap 0.816 0.760 0.677 0.692 0.808 0.736 0.684 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7536 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.87E-4 2.88E-4 2.89E-4 4.82E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.60E-2 6.80E-2 6.76E-2 6.76E-2 6.76E-2 6.76E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.78 0.82 0.89 0.91 0.91 0.91 0.15 0.0 0.0 0.0 +dft:xcrho 54 63 72 0.24 0.24 0.25 0.25 0.26 0.28 3.94E-3 0.0 0.0 0.0 +dft:tabcd 54 63 72 0.15 0.16 0.16 0.15 0.15 0.16 2.21E-3 0.0 0.0 0.0 +dft:ebf 54 63 72 4.60E-2 4.77E-2 4.90E-2 4.50E-2 4.59E-2 4.75E-2 6.60E-4 0.0 0.0 0.0 +dft:excf 54 63 72 8.60E-2 9.52E-2 0.10 9.87E-2 0.11 0.11 1.57E-3 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 1.76E-3 1.76E-3 1.76E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.72E-5 4.92E-5 5.32E-5 8.86E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.46E-3 1.46E-3 1.47E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 4.84E-3 4.84E-3 4.84E-3 8.07E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.78 0.82 0.89 0.91 0.91 0.91 0.15 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.75E-3 6.00E-3 3.71E-3 3.80E-3 3.83E-3 4.21E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 8.00E-3 1.00E-2 9.95E-3 9.97E-3 9.98E-3 9.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.87 0.91 0.97 1.0 1.0 1.0 1.0 0.0 0.0 0.0 +dft:total 1 1 1 0.89 0.92 0.98 1.0 1.0 1.0 1.0 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s + + + Task times cpu: 1.0s wall: 1.0s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm06-2x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F T F F F 1.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M06-2X Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 41.4 + Time prior to 1st pass: 41.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.6599489040 -2.24D+03 1.30D-02 2.45D-02 41.6 + 4.12D-03 7.23D-03 + d= 0,ls=0.0,diis 2 -2235.6805554778 -2.06D-02 2.74D-03 2.22D-03 41.7 + 2.92D-03 1.15D-03 + d= 0,ls=0.0,diis 3 -2235.6822274153 -1.67D-03 1.79D-03 2.30D-04 41.8 + 1.37D-03 1.16D-04 + d= 0,ls=0.0,diis 4 -2235.6825319152 -3.04D-04 2.42D-04 2.82D-06 41.9 + 1.90D-04 6.50D-06 + d= 0,ls=0.0,diis 5 -2235.6825379943 -6.08D-06 2.07D-05 5.02D-08 42.0 + 2.55D-05 1.21D-07 + d= 0,ls=0.0,diis 6 -2235.6825380748 -8.05D-08 2.74D-06 1.70D-09 42.2 + 2.51D-06 3.04D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.682538074804 + One electron energy = -3112.751988077981 + Coulomb energy = 960.351817574869 + Exchange-Corr. energy = -83.282367571692 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000008591 + + Total iterative time = 0.8s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.031645D+01 + MO Center= -5.4D-18, 4.6D-17, 4.7D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.819199 1 As py 8 0.530181 1 As pz + 6 0.183062 1 As px + + Vector 6 Occ=1.000000D+00 E=-8.133622D+00 + MO Center= -1.4D-16, 7.6D-17, -5.0D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.164822 1 As s 2 -0.485403 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.989447D+00 + MO Center= -1.0D-16, -1.4D-16, 4.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.800108 1 As py 9 0.604069 1 As px + 11 0.416765 1 As pz 7 0.320062 1 As py + 6 0.241642 1 As px 8 0.166716 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.989447D+00 + MO Center= 2.6D-16, 2.0D-16, -4.5D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.828298 1 As pz 10 -0.643356 1 As py + 8 0.331339 1 As pz 9 0.280678 1 As px + 7 -0.257358 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.989447D+00 + MO Center= -1.9D-16, -8.4D-17, -2.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.857371 1 As px 11 -0.564796 1 As pz + 10 -0.353108 1 As py 6 0.342969 1 As px + 8 -0.225932 1 As pz + + Vector 10 Occ=1.000000D+00 E=-2.197065D+00 + MO Center= 7.1D-17, -1.2D-16, 6.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.912312 1 As dxx 21 -0.764239 1 As dyy + 22 0.261552 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-2.197065D+00 + MO Center= -4.5D-17, 1.1D-16, 5.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.325911 1 As dxy 22 -1.062673 1 As dyz + 21 -0.150654 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-2.197065D+00 + MO Center= 2.0D-17, 5.7D-17, 5.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.107253 1 As dxz 22 1.029816 1 As dyz + 19 0.793837 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-2.197065D+00 + MO Center= -2.8D-17, 1.9D-17, -1.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.292636 1 As dxz 22 -0.823060 1 As dyz + 19 -0.683816 1 As dxy 23 -0.218279 1 As dzz + + Vector 14 Occ=1.000000D+00 E=-2.197065D+00 + MO Center= 5.3D-17, 1.4D-17, 8.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.953036 1 As dzz 21 -0.601365 1 As dyy + 18 -0.351672 1 As dxx 19 -0.313391 1 As dxy + 20 0.224136 1 As dxz 22 -0.156277 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-8.328284D-01 + MO Center= 5.9D-16, -3.9D-16, -3.7D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.613479 1 As s 5 0.443291 1 As s + 3 -0.399651 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.838195D-01 + MO Center= 4.6D-16, 1.1D-15, -1.9D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.801519 1 As py 10 -0.310024 1 As py + 14 0.290184 1 As pz 16 -0.255217 1 As py + + Vector 17 Occ=1.000000D+00 E=-3.838195D-01 + MO Center= -1.3D-16, -3.0D-16, 6.9D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.801289 1 As pz 11 -0.309935 1 As pz + 13 -0.291040 1 As py 17 -0.255144 1 As pz + + Vector 18 Occ=1.000000D+00 E=-3.838195D-01 + MO Center= -9.4D-16, 4.5D-16, 4.0D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.852026 1 As px 9 -0.329560 1 As px + 15 -0.271299 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.888625D-01 + MO Center= 9.7D-15, 8.7D-16, -7.2D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.126283 1 As s 4 -1.749672 1 As s + 24 -0.597487 1 As dxx 27 -0.597487 1 As dyy + 29 -0.597487 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.078594D-01 + MO Center= -9.3D-15, 1.5D-15, 4.3D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.258162 1 As px 12 1.079449 1 As px + 9 -0.292011 1 As px 16 -0.271449 1 As py + 13 -0.232891 1 As py + + Vector 21 Occ=0.000000D+00 E= 3.078594D-01 + MO Center= 4.2D-16, -2.3D-16, -1.3D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.191750 1 As py 13 1.022470 1 As py + 17 0.403376 1 As pz 14 0.346079 1 As pz + 15 0.285661 1 As px 10 -0.276597 1 As py + 12 0.245084 1 As px + + Vector 22 Occ=0.000000D+00 E= 3.078594D-01 + MO Center= -1.7D-16, -2.2D-15, 6.8D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.222270 1 As pz 14 1.048655 1 As pz + 16 -0.413073 1 As py 13 -0.354399 1 As py + 11 -0.283681 1 As pz + + Vector 23 Occ=0.000000D+00 E= 5.096024D-01 + MO Center= 1.5D-18, 2.2D-16, 2.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.691208 1 As dyz 22 -0.397314 1 As dyz + 25 -0.328435 1 As dxy 26 0.265169 1 As dxz + 27 -0.158897 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 5.096024D-01 + MO Center= -8.1D-16, -8.8D-16, -3.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.551120 1 As dxy 26 0.544858 1 As dxz + 19 -0.364403 1 As dxy 28 0.317386 1 As dyz + 27 0.313959 1 As dyy 29 -0.244677 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 5.096024D-01 + MO Center= -3.0D-16, 1.4D-16, 2.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.966883 1 As dzz 24 -0.688843 1 As dxx + 25 0.347433 1 As dxy 27 -0.278040 1 As dyy + 23 -0.227149 1 As dzz 18 0.161829 1 As dxx + 28 -0.152238 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.096024D-01 + MO Center= -1.4D-16, 2.9D-16, -5.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.615971 1 As dxz 20 -0.379638 1 As dxz + 28 -0.380838 1 As dyz 25 -0.353111 1 As dxy + 27 -0.262928 1 As dyy 24 0.233408 1 As dxx + + Vector 27 Occ=0.000000D+00 E= 5.096024D-01 + MO Center= 2.4D-16, 1.3D-16, -8.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.879258 1 As dyy 24 -0.713653 1 As dxx + 25 -0.608943 1 As dxy 26 0.372402 1 As dxz + 21 -0.206563 1 As dyy 18 0.167658 1 As dxx + 29 -0.165605 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.413580D+00 + MO Center= 5.9D-17, -7.0D-17, -2.2D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.419875 1 As s 24 -1.817442 1 As dxx + 27 -1.817442 1 As dyy 29 -1.817442 1 As dzz + 4 0.797392 1 As s 3 -0.611600 1 As s + 2 0.181271 1 As s 18 -0.150982 1 As dxx + 21 -0.150982 1 As dyy 23 -0.150982 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.030643D+01 + MO Center= 3.7D-18, 2.3D-17, -2.6D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.825991 1 As pz 7 -0.539487 1 As py + + Vector 6 Occ=1.000000D+00 E=-8.117629D+00 + MO Center= -4.1D-17, -2.9D-17, -2.5D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.162941 1 As s 2 -0.485446 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.967672D+00 + MO Center= -2.1D-16, 4.9D-16, 3.4D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.834638 1 As py 11 0.691624 1 As pz + 7 0.333955 1 As py 8 0.276732 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.967672D+00 + MO Center= 9.0D-17, 3.5D-17, 9.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.686833 1 As px 11 -0.669612 1 As pz + 10 0.508021 1 As py 6 0.274815 1 As px + 8 -0.267925 1 As pz 7 0.203269 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.967672D+00 + MO Center= 3.3D-16, -2.5D-17, 7.3D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.838585 1 As px 11 0.501479 1 As pz + 10 -0.472758 1 As py 6 0.335534 1 As px + 8 0.200652 1 As pz 7 -0.189160 1 As py + + Vector 10 Occ=1.000000D+00 E=-2.183370D+00 + MO Center= -1.6D-16, 1.1D-17, -3.7D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.856285 1 As dxx 23 -0.851390 1 As dzz + 22 -0.201828 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-2.183370D+00 + MO Center= -4.5D-17, -7.9D-17, 5.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.908683 1 As dyy 20 0.608403 1 As dxz + 18 -0.468722 1 As dxx 23 -0.439961 1 As dzz + 19 -0.349752 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-2.183370D+00 + MO Center= 3.9D-18, -7.3D-17, 3.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.671794 1 As dyz 19 0.272103 1 As dxy + 20 0.231832 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-2.183370D+00 + MO Center= 1.4D-16, -6.2D-17, -8.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.595929 1 As dxz 21 -0.339232 1 As dyy + 22 -0.257885 1 As dyz 23 0.208325 1 As dzz + + Vector 14 Occ=1.000000D+00 E=-2.183370D+00 + MO Center= -8.9D-17, -1.1D-17, 1.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.659645 1 As dxy 22 -0.261318 1 As dyz + 21 0.218921 1 As dyy 23 -0.152287 1 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.910120D-01 + MO Center= -3.5D-16, 6.8D-17, 3.8D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.594911 1 As s 4 0.553045 1 As s + 3 -0.421714 1 As s + + Vector 16 Occ=0.000000D+00 E=-2.072965D-02 + MO Center= 4.1D-16, 8.3D-17, -9.2D-18, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.520229 1 As px 17 0.465614 1 As pz + 12 -0.285707 1 As px 14 -0.255713 1 As pz + 16 -0.174089 1 As py + + Vector 17 Occ=0.000000D+00 E=-2.072965D-02 + MO Center= 3.7D-16, 5.6D-16, -9.0D-17, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.620267 1 As py 13 -0.340648 1 As py + 15 0.335519 1 As px 12 -0.184266 1 As px + 10 0.171907 1 As py + + Vector 18 Occ=0.000000D+00 E=-2.072965D-02 + MO Center= 9.2D-16, -2.2D-16, -1.2D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.529629 1 As pz 15 -0.366784 1 As px + 16 0.320474 1 As py 14 -0.290870 1 As pz + 12 0.201437 1 As px 13 -0.176003 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.184748D-01 + MO Center= 9.5D-16, -4.8D-16, -1.0D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.359799 1 As s 4 -1.701286 1 As s + 24 -0.735821 1 As dxx 27 -0.735821 1 As dyy + 29 -0.735821 1 As dzz 3 -0.154818 1 As s + + Vector 20 Occ=0.000000D+00 E= 3.206393D-01 + MO Center= -1.9D-15, 8.0D-17, 8.7D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.258390 1 As px 15 1.037235 1 As px + 14 -0.461113 1 As pz 17 -0.380075 1 As pz + 9 -0.374700 1 As px + + Vector 21 Occ=0.000000D+00 E= 3.206393D-01 + MO Center= 2.2D-16, -2.6D-16, 9.7D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.256856 1 As pz 17 1.035971 1 As pz + 12 0.459288 1 As px 15 0.378571 1 As px + 11 -0.374243 1 As pz + + Vector 22 Occ=0.000000D+00 E= 3.206393D-01 + MO Center= -8.6D-17, 6.0D-16, 3.2D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.337987 1 As py 16 1.102844 1 As py + 10 -0.398401 1 As py + + Vector 23 Occ=0.000000D+00 E= 5.940359D-01 + MO Center= -1.7D-16, 1.4D-16, -1.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.003222 1 As dxy 28 0.876006 1 As dyz + 27 -0.640882 1 As dyy 29 0.446370 1 As dzz + 26 0.249215 1 As dxz 19 -0.226039 1 As dxy + 22 -0.197376 1 As dyz 24 0.194512 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.940359D-01 + MO Center= -1.2D-16, -2.7D-16, -2.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.361624 1 As dxy 28 -0.908543 1 As dyz + 26 -0.514242 1 As dxz 19 -0.306792 1 As dxy + 29 -0.233657 1 As dzz 22 0.204707 1 As dyz + 27 0.194081 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 5.940359D-01 + MO Center= -1.1D-16, -2.4D-16, -1.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.878863 1 As dzz 28 -0.742792 1 As dyz + 24 -0.564878 1 As dxx 26 -0.389627 1 As dxz + 27 -0.313985 1 As dyy 25 -0.218804 1 As dxy + 23 -0.198019 1 As dzz 22 0.167361 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.940359D-01 + MO Center= -3.3D-16, -1.9D-17, 5.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.820089 1 As dxx 27 -0.690479 1 As dyy + 28 -0.562492 1 As dyz 26 -0.516001 1 As dxz + 25 -0.465517 1 As dxy 18 -0.184777 1 As dxx + 21 0.155574 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 5.940359D-01 + MO Center= -3.7D-16, 1.3D-16, -4.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.544977 1 As dxz 28 -0.818901 1 As dyz + 20 -0.348103 1 As dxz 22 0.184509 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.370191D+00 + MO Center= -3.8D-17, -5.3D-17, 4.5D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.179005 1 As s 24 -1.775247 1 As dxx + 27 -1.775247 1 As dyy 29 -1.775247 1 As dzz + 4 0.942148 1 As s 3 -0.548113 1 As s + 2 0.195898 1 As s 18 -0.175449 1 As dxx + 21 -0.175449 1 As dyy 23 -0.175449 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 9 8 11 + overlap 1.000 1.000 0.908 0.683 0.746 1.000 0.840 0.810 0.668 0.679 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 12 13 10 15 17 16 16 19 20 + overlap 0.803 0.724 0.693 0.721 0.999 0.678 0.623 0.693 0.996 0.879 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 21 24 24 25 27 26 28 29 + overlap 0.881 0.845 0.718 0.567 0.845 0.929 0.724 0.997 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7520 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.82E-4 2.83E-4 2.83E-4 4.72E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.42E-2 6.70E-2 6.75E-2 6.75E-2 6.76E-2 6.76E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.73 0.74 0.74 0.74 0.74 0.74 0.12 0.0 0.0 0.0 +dft:xcrho 48 63 72 0.24 0.25 0.25 0.25 0.25 0.26 3.54E-3 0.0 0.0 0.0 +dft:tabcd 48 63 72 0.15 0.16 0.17 0.15 0.16 0.17 2.31E-3 0.0 0.0 0.0 +dft:ebf 48 63 72 4.30E-2 4.60E-2 5.10E-2 4.54E-2 4.63E-2 4.82E-2 6.69E-4 0.0 0.0 0.0 +dft:excf 48 63 72 8.90E-2 9.70E-2 0.10 9.32E-2 9.73E-2 0.10 1.41E-3 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 1.76E-3 1.77E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.63E-5 4.89E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.45E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.75E-3 4.00E-3 4.80E-3 4.80E-3 4.80E-3 8.00E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.73 0.74 0.74 0.74 0.74 0.74 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.75E-3 7.00E-3 3.71E-3 3.80E-3 3.83E-3 4.21E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 7.50E-3 1.00E-2 9.97E-3 9.99E-3 9.99E-3 9.99E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.81 0.82 0.82 0.83 0.83 0.83 0.83 0.0 0.0 0.0 +dft:total 1 1 1 0.83 0.83 0.84 0.85 0.85 0.85 0.85 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 0.8s wall: 0.9s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm06-hf uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F T F F F 1.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M06-HF Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 42.3 + Time prior to 1st pass: 42.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.8734826560 -2.24D+03 1.41D-02 3.08D-02 42.4 + 1.14D-02 2.48D-02 + d= 0,ls=0.0,diis 2 -2235.9007692056 -2.73D-02 3.00D-03 2.82D-03 42.5 + 2.22D-03 2.89D-03 + d= 0,ls=0.0,diis 3 -2235.9025197109 -1.75D-03 2.07D-03 3.87D-04 42.6 + 1.32D-03 2.01D-04 + d= 0,ls=0.0,diis 4 -2235.9030108513 -4.91D-04 5.18D-04 1.13D-05 42.8 + 1.09D-03 8.06D-05 + d= 0,ls=0.0,diis 5 -2235.9030813655 -7.05D-05 1.80D-04 8.43D-07 42.9 + 4.32D-04 1.28D-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -2235.9030894883 -8.12D-06 1.67D-05 9.12D-08 43.0 + 5.16D-05 9.62D-08 + d= 0,ls=0.0,diis 7 -2235.9030895903 -1.02D-07 1.56D-06 1.00D-09 43.1 + 5.23D-06 2.11D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.903089590310 + One electron energy = -3112.986365188946 + Coulomb energy = 960.594187052294 + Exchange-Corr. energy = -83.510911453657 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000007596 + + Total iterative time = 0.9s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.034702D+01 + MO Center= 2.5D-17, 8.3D-18, 8.6D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.867187 1 As px 7 0.453690 1 As py + 8 0.166447 1 As pz + + Vector 6 Occ=1.000000D+00 E=-8.133484D+00 + MO Center= -8.8D-17, 1.0D-16, 4.3D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.157579 1 As s 2 -0.486053 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.993230D+00 + MO Center= 8.9D-17, -6.6D-17, -2.1D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.828888 1 As px 11 0.607839 1 As pz + 10 -0.348129 1 As py 6 0.331719 1 As px + 8 0.243255 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.993230D+00 + MO Center= 4.0D-16, -1.3D-16, -9.4D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.849831 1 As pz 9 -0.666858 1 As px + 8 0.340100 1 As pz 6 -0.266874 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.993230D+00 + MO Center= -3.2D-16, -3.3D-16, 1.8D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.022603 1 As py 7 0.409243 1 As py + 11 0.293322 1 As pz 9 0.214390 1 As px + + Vector 10 Occ=1.000000D+00 E=-2.204428D+00 + MO Center= -6.4D-17, -1.2D-17, -2.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.258125 1 As dyz 20 0.595920 1 As dxz + 18 0.541112 1 As dxx 21 -0.439540 1 As dyy + 19 -0.167754 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-2.204428D+00 + MO Center= -8.9D-17, -6.4D-17, 2.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.928433 1 As dyz 21 0.752679 1 As dyy + 18 -0.654665 1 As dxx 20 0.275760 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.204428D+00 + MO Center= -5.9D-16, 3.4D-16, -1.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.687843 1 As dxy 22 0.285489 1 As dyz + 20 -0.165703 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-2.204428D+00 + MO Center= 2.4D-17, 2.7D-17, 1.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.580554 1 As dxz 22 -0.613125 1 As dyz + 19 0.260239 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.204428D+00 + MO Center= 4.1D-17, 6.3D-17, -4.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.982552 1 As dzz 18 -0.509159 1 As dxx + 21 -0.473393 1 As dyy 22 0.237649 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-8.415164D-01 + MO Center= -7.4D-16, 2.7D-16, 9.9D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.615350 1 As s 5 0.453952 1 As s + 3 -0.415273 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.881640D-01 + MO Center= 3.7D-16, 8.5D-16, 4.3D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.644221 1 As px 13 0.462360 1 As py + 14 -0.349882 1 As pz 9 -0.248647 1 As px + 15 -0.189822 1 As px 10 -0.178455 1 As py + + Vector 17 Occ=1.000000D+00 E=-3.881640D-01 + MO Center= -3.0D-16, -6.3D-17, -7.6D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.792912 1 As pz 11 -0.306037 1 As pz + 12 0.278247 1 As px 17 -0.233634 1 As pz + 13 0.212330 1 As py + + Vector 18 Occ=1.000000D+00 E=-3.881640D-01 + MO Center= 5.7D-16, -6.1D-16, 2.4D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.701680 1 As py 12 -0.508697 1 As px + 10 -0.270824 1 As py 16 -0.206752 1 As py + 9 0.196340 1 As px + + Vector 19 Occ=0.000000D+00 E= 3.113290D-01 + MO Center= -1.4D-14, 4.7D-15, 1.5D-14, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.995252 1 As s 4 -1.778717 1 As s + 24 -0.528038 1 As dxx 27 -0.528038 1 As dyy + 29 -0.528038 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.276376D-01 + MO Center= -3.4D-15, -1.2D-15, -1.1D-14, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.226471 1 As pz 14 1.039354 1 As pz + 15 0.386038 1 As px 12 0.327142 1 As px + 11 -0.280692 1 As pz + + Vector 21 Occ=0.000000D+00 E= 3.276376D-01 + MO Center= 1.7D-14, -1.8D-15, -5.4D-15, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.231613 1 As px 12 1.043711 1 As px + 17 -0.372434 1 As pz 14 -0.315613 1 As pz + 9 -0.281869 1 As px + + Vector 22 Occ=0.000000D+00 E= 3.276376D-01 + MO Center= 1.8D-16, -2.1D-15, 2.3D-16, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.278949 1 As py 13 1.083826 1 As py + 10 -0.292702 1 As py 17 -0.173736 1 As pz + + Vector 23 Occ=0.000000D+00 E= 5.118725D-01 + MO Center= 6.6D-16, -1.2D-17, -3.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.921089 1 As dxx 29 -0.838628 1 As dzz + 18 -0.217200 1 As dxx 23 0.197755 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 5.118725D-01 + MO Center= 3.7D-17, -3.1D-16, -3.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.933461 1 As dyy 25 -0.650913 1 As dxy + 29 -0.552699 1 As dzz 24 -0.380762 1 As dxx + 21 -0.220118 1 As dyy 26 0.209928 1 As dxz + 19 0.153490 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 5.118725D-01 + MO Center= 1.4D-16, 1.2D-16, -1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.438386 1 As dxz 28 0.994590 1 As dyz + 20 -0.339183 1 As dxz 22 -0.234532 1 As dyz + 27 -0.152462 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 5.118725D-01 + MO Center= 7.8D-17, -2.0D-16, -3.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.637932 1 As dxy 19 -0.386237 1 As dxy + 27 0.375804 1 As dyy 24 -0.199489 1 As dxx + 29 -0.176315 1 As dzz 28 0.150558 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 5.118725D-01 + MO Center= 3.4D-16, -4.4D-16, -2.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.447399 1 As dyz 26 -1.007976 1 As dxz + 22 -0.341308 1 As dyz 20 0.237689 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.423871D+00 + MO Center= -8.5D-17, 1.2D-16, 1.6D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.530727 1 As s 24 -1.836993 1 As dxx + 27 -1.836993 1 As dyy 29 -1.836993 1 As dzz + 4 0.723713 1 As s 3 -0.625702 1 As s + 2 0.174685 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.033663D+01 + MO Center= 1.5D-17, 3.6D-17, 5.1D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.884162 1 As py 8 0.433066 1 As pz + + Vector 6 Occ=1.000000D+00 E=-8.117692D+00 + MO Center= -2.3D-16, 8.8D-17, 2.9D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.155660 1 As s 2 -0.486155 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.971816D+00 + MO Center= 1.1D-17, 5.6D-17, 3.3D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.823834 1 As pz 10 -0.699770 1 As py + 8 0.329766 1 As pz 7 -0.280106 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.971816D+00 + MO Center= -1.2D-16, 2.6D-16, -4.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.804627 1 As py 11 0.643388 1 As pz + 9 -0.341134 1 As px 7 0.322078 1 As py + 8 0.257537 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.971816D+00 + MO Center= 1.7D-16, -2.6D-16, -1.4D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.025675 1 As px 6 0.410560 1 As px + 11 0.291710 1 As pz 10 0.201597 1 As py + + Vector 10 Occ=1.000000D+00 E=-2.186639D+00 + MO Center= -2.2D-16, -1.2D-16, 2.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.942303 1 As dyy 18 -0.723659 1 As dxx + 23 -0.218644 1 As dzz 20 0.200018 1 As dxz + + Vector 11 Occ=1.000000D+00 E=-2.186639D+00 + MO Center= 2.0D-17, 3.8D-17, -8.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.675982 1 As dyz 20 0.336991 1 As dxz + 19 -0.226475 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-2.186639D+00 + MO Center= 8.1D-18, 5.6D-17, -2.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.486833 1 As dxy 20 -0.743040 1 As dxz + 22 0.349354 1 As dyz 23 -0.155471 1 As dzz + + Vector 13 Occ=1.000000D+00 E=-2.186639D+00 + MO Center= 1.1D-16, 4.5D-17, 9.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.503034 1 As dxz 19 0.778136 1 As dxy + 22 -0.193046 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-2.186639D+00 + MO Center= 7.8D-17, -3.5D-17, -8.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.952417 1 As dzz 18 -0.667075 1 As dxx + 19 0.312576 1 As dxy 21 -0.285342 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-5.846221D-01 + MO Center= 1.7D-15, -5.5D-16, -3.3D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.564885 1 As s 3 -0.429229 1 As s + 5 0.345939 1 As s + + Vector 16 Occ=0.000000D+00 E=-5.934342D-02 + MO Center= 1.9D-15, 1.7D-15, 7.3D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.853874 1 As pz 16 0.326755 1 As py + + Vector 17 Occ=0.000000D+00 E=-5.934342D-02 + MO Center= -7.0D-16, 1.4D-15, -3.4D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.809079 1 As py 15 -0.362691 1 As px + 17 -0.256103 1 As pz + + Vector 18 Occ=0.000000D+00 E=-5.934342D-02 + MO Center= -4.7D-15, -1.7D-15, 1.5D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.839241 1 As px 16 0.300606 1 As py + 17 -0.238854 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.005433D-01 + MO Center= -2.0D-14, 1.5D-14, 2.9D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.569569 1 As s 4 -1.613835 1 As s + 24 -0.844471 1 As dxx 27 -0.844471 1 As dyy + 29 -0.844471 1 As dzz 3 -0.191654 1 As s + + Vector 20 Occ=0.000000D+00 E= 2.170628D-01 + MO Center= -4.3D-15, 1.9D-15, -2.8D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.372474 1 As pz 17 0.928435 1 As pz + 11 -0.425000 1 As pz 12 0.209787 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.170628D-01 + MO Center= 2.7D-14, 3.7D-16, -4.5D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.375993 1 As px 15 0.930816 1 As px + 9 -0.426090 1 As px 14 -0.208510 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.170628D-01 + MO Center= 1.2D-16, -1.9D-14, -1.6D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.388186 1 As py 16 0.939064 1 As py + 10 -0.429865 1 As py + + Vector 23 Occ=0.000000D+00 E= 5.261763D-01 + MO Center= 1.8D-16, 6.1D-17, 3.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.358477 1 As dyz 25 0.851495 1 As dxy + 26 0.712342 1 As dxz 22 -0.305325 1 As dyz + 19 -0.191378 1 As dxy 20 -0.160103 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 5.261763D-01 + MO Center= -9.2D-18, -6.5D-17, -3.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.952043 1 As dxx 29 -0.772611 1 As dzz + 18 -0.213977 1 As dxx 28 0.213074 1 As dyz + 27 -0.179432 1 As dyy 23 0.173649 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 5.261763D-01 + MO Center= -8.5D-17, -1.3D-16, -8.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.972671 1 As dyy 29 -0.639394 1 As dzz + 26 -0.419931 1 As dxz 24 -0.333277 1 As dxx + 21 -0.218613 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 5.261763D-01 + MO Center= -1.2D-15, 1.2D-15, 8.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.143773 1 As dxz 28 -1.078630 1 As dyz + 25 0.705909 1 As dxy 20 -0.257069 1 As dxz + 22 0.242428 1 As dyz 27 0.206796 1 As dyy + 29 -0.194752 1 As dzz 19 -0.158657 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.261763D-01 + MO Center= 1.8D-16, -3.5D-16, 3.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.372170 1 As dxy 26 -1.064507 1 As dxz + 19 -0.308403 1 As dxy 28 -0.265908 1 As dyz + 20 0.239254 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.206865D+00 + MO Center= 1.6D-16, -3.5D-17, -3.1D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.002870 1 As s 24 -1.741122 1 As dxx + 27 -1.741122 1 As dyy 29 -1.741122 1 As dzz + 4 1.100891 1 As s 3 -0.462473 1 As s + 18 -0.222040 1 As dxx 21 -0.222040 1 As dyy + 23 -0.222040 1 As dzz 2 0.218982 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 4 6 9 7 8 11 + overlap 1.000 1.000 0.837 0.711 0.703 1.000 0.813 0.711 0.797 0.782 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 13 14 15 18 16 17 19 20 + overlap 0.809 0.918 0.898 0.947 0.999 0.798 0.817 0.789 0.985 0.813 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 24 25 23 27 26 28 29 + overlap 0.822 0.816 0.976 0.889 0.748 0.673 0.897 0.984 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7518 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 0.0 0.0 0.0 3.31E-4 3.32E-4 3.33E-4 4.75E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.40E-2 6.62E-2 6.80E-2 6.78E-2 6.78E-2 6.78E-2 6.78E-2 0.0 0.0 0.0 +dft: xc 7 7 7 0.85 0.85 0.85 0.86 0.86 0.86 0.12 0.0 0.0 0.0 +dft:xcrho 63 73 84 0.29 0.29 0.30 0.29 0.29 0.30 3.52E-3 0.0 0.0 0.0 +dft:tabcd 63 73 84 0.18 0.18 0.19 0.18 0.18 0.19 2.24E-3 0.0 0.0 0.0 +dft:ebf 63 73 84 5.20E-2 5.45E-2 5.70E-2 5.37E-2 5.42E-2 5.44E-2 6.48E-4 0.0 0.0 0.0 +dft:excf 63 73 84 0.11 0.11 0.12 0.11 0.11 0.12 1.42E-3 0.0 0.0 0.0 +dft:diag 15 15 15 2.00E-3 2.00E-3 2.00E-3 2.05E-3 2.06E-3 2.06E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 5.46E-5 5.64E-5 5.98E-5 8.55E-6 0.0 0.0 0.0 +dft:bld12 14 14 14 3.00E-3 3.00E-3 3.00E-3 1.84E-3 1.84E-3 1.85E-3 1.32E-4 0.0 0.0 0.0 +dft:diis 7 7 7 5.00E-3 5.25E-3 6.00E-3 6.03E-3 6.03E-3 6.04E-3 8.62E-4 0.0 0.0 0.0 +dft:fockb 7 7 7 0.85 0.85 0.85 0.86 0.86 0.86 0.12 0.0 0.0 0.0 +dft:dgemm 106 106 106 6.00E-3 6.50E-3 8.00E-3 4.34E-3 4.46E-3 4.53E-3 4.28E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 6.50E-3 8.00E-3 9.68E-3 9.69E-3 9.70E-3 9.70E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.93 0.94 0.94 0.95 0.95 0.95 0.95 0.0 0.0 0.0 +dft:total 1 1 1 0.94 0.95 0.96 0.97 0.97 0.97 0.97 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.66D+02 + with a timing overhead of 1.40D-04s + + + Task times cpu: 1.0s wall: 1.0s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm08-hx uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F T F F F 1.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M08-HX Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 43.2 + Time prior to 1st pass: 43.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2234.6113145651 -2.23D+03 1.27D-02 2.98D-02 43.3 + 3.88D-03 1.43D-02 + d= 0,ls=0.0,diis 2 -2234.6318481510 -2.05D-02 3.73D-03 2.96D-03 43.5 + 1.94D-03 1.17D-03 + d= 0,ls=0.0,diis 3 -2234.6339191175 -2.07D-03 1.76D-03 2.05D-04 43.6 + 1.30D-03 1.49D-04 + d= 0,ls=0.0,diis 4 -2234.6342177425 -2.99D-04 2.18D-04 4.15D-06 43.7 + 3.83D-04 7.42D-06 + d= 0,ls=0.0,diis 5 -2234.6342269261 -9.18D-06 3.36D-05 8.00D-08 43.8 + 2.63D-05 8.25D-08 + d= 0,ls=0.0,diis 6 -2234.6342270263 -1.00D-07 2.17D-06 9.14D-10 43.9 + 3.25D-06 4.73D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2234.634227026276 + One electron energy = -3112.317646797232 + Coulomb energy = 959.917610213343 + Exchange-Corr. energy = -82.234190442388 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000008999 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.030938D+01 + MO Center= -1.3D-17, -1.2D-17, -8.4D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.809416 1 As py 6 -0.461432 1 As px + 8 -0.342739 1 As pz + + Vector 6 Occ=1.000000D+00 E=-8.184981D+00 + MO Center= 6.3D-17, -1.0D-16, 2.0D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.170388 1 As s 2 -0.485548 1 As s + + Vector 7 Occ=1.000000D+00 E=-6.018765D+00 + MO Center= -1.7D-16, -2.2D-16, 1.0D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.746226 1 As px 10 0.655035 1 As py + 11 0.442169 1 As pz 6 0.298548 1 As px + 7 0.262064 1 As py 8 0.176902 1 As pz + + Vector 8 Occ=1.000000D+00 E=-6.018765D+00 + MO Center= 1.3D-16, 2.1D-16, -8.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.989900 1 As pz 8 0.396036 1 As pz + 10 -0.354643 1 As py 9 -0.275251 1 As px + + Vector 9 Occ=1.000000D+00 E=-6.018765D+00 + MO Center= 2.2D-16, 9.7D-17, -4.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.791578 1 As py 9 0.740824 1 As px + 7 -0.316692 1 As py 6 0.296387 1 As px + + Vector 10 Occ=1.000000D+00 E=-2.198174D+00 + MO Center= 2.6D-17, -1.8D-16, -1.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.932341 1 As dxx 21 -0.535804 1 As dyy + 22 -0.526812 1 As dyz 23 -0.396537 1 As dzz + 19 0.237553 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-2.198174D+00 + MO Center= -5.8D-17, 3.8D-17, 1.8D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.528731 1 As dyz 23 -0.407835 1 As dzz + 18 0.330225 1 As dxx 19 -0.233656 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-2.198174D+00 + MO Center= 7.4D-18, 6.7D-17, -1.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.828143 1 As dyy 23 -0.801561 1 As dzz + 22 -0.446401 1 As dyz 19 0.303570 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-2.198174D+00 + MO Center= -1.6D-16, -1.6D-17, -2.7D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.413119 1 As dxy 20 -0.877424 1 As dxz + 22 0.372785 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-2.198174D+00 + MO Center= -3.7D-17, -7.2D-18, -1.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.472365 1 As dxz 19 0.873822 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-8.261494D-01 + MO Center= -4.4D-16, -2.9D-16, -1.4D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.570066 1 As s 3 -0.372744 1 As s + 5 0.358570 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.903979D-01 + MO Center= 1.7D-15, 5.1D-16, 7.7D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.572445 1 As pz 13 -0.495100 1 As py + 12 -0.381301 1 As px 11 -0.220231 1 As pz + 10 0.190474 1 As py 17 -0.187713 1 As pz + 16 0.162350 1 As py + + Vector 17 Occ=1.000000D+00 E=-3.903979D-01 + MO Center= 1.4D-18, 1.1D-15, 8.3D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.703119 1 As px 13 -0.468926 1 As py + 9 -0.270503 1 As px 15 -0.230562 1 As px + 10 0.180405 1 As py 16 0.153767 1 As py + + Vector 18 Occ=1.000000D+00 E=-3.903979D-01 + MO Center= -3.4D-15, 9.0D-16, 2.8D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.621751 1 As pz 13 0.503182 1 As py + 12 0.280075 1 As px 11 -0.239199 1 As pz + 17 -0.203881 1 As pz 10 -0.193584 1 As py + 16 -0.165000 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.827722D-01 + MO Center= 2.4D-14, -5.0D-15, 4.4D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.245162 1 As px 12 1.073417 1 As px + 9 -0.289064 1 As px 16 -0.246555 1 As py + 17 0.223325 1 As pz 13 -0.212548 1 As py + 14 0.192521 1 As pz + + Vector 20 Occ=0.000000D+00 E= 2.827722D-01 + MO Center= 1.8D-15, 1.3D-15, -7.5D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.233293 1 As pz 14 1.063185 1 As pz + 11 -0.286309 1 As pz 15 -0.272085 1 As px + 16 -0.257004 1 As py 12 -0.234557 1 As px + 13 -0.221555 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.827722D-01 + MO Center= -1.8D-15, -1.2D-14, -3.1D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.238650 1 As py 13 1.067803 1 As py + 17 0.300345 1 As pz 10 -0.287552 1 As py + 14 0.258919 1 As pz 15 0.191398 1 As px + 12 0.164998 1 As px + + Vector 22 Occ=0.000000D+00 E= 3.009789D-01 + MO Center= -2.4D-14, 1.6D-14, 6.2D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.292741 1 As s 4 -1.706496 1 As s + 24 -0.690347 1 As dxx 27 -0.690347 1 As dyy + 29 -0.690347 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.770812D-01 + MO Center= 3.6D-16, -1.5D-15, -1.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.296023 1 As dxy 28 -1.192467 1 As dyz + 19 -0.301263 1 As dxy 22 0.277192 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 4.770812D-01 + MO Center= 8.7D-16, -3.0D-16, 3.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.386591 1 As dxz 27 -0.527991 1 As dyy + 29 0.463811 1 As dzz 25 0.374241 1 As dxy + 20 -0.322316 1 As dxz 28 0.267920 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 4.770812D-01 + MO Center= 1.3D-15, 1.5D-15, -2.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.857690 1 As dxz 29 -0.800312 1 As dzz + 27 0.648635 1 As dyy 25 0.369456 1 As dxy + 28 0.299842 1 As dyz 20 -0.199372 1 As dxz + 23 0.186034 1 As dzz 24 0.151678 1 As dxx + 21 -0.150777 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 4.770812D-01 + MO Center= 4.5D-17, -1.6D-15, -2.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.005193 1 As dxx 27 -0.579265 1 As dyy + 29 -0.425927 1 As dzz 18 -0.233659 1 As dxx + 26 -0.218868 1 As dxz 28 -0.166739 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 4.770812D-01 + MO Center= -2.8D-16, 3.6D-16, 9.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.232491 1 As dyz 25 1.083616 1 As dxy + 26 -0.642655 1 As dxz 22 -0.286495 1 As dyz + 19 -0.251889 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.372715D+00 + MO Center= -2.1D-17, -1.2D-17, 1.6D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.278742 1 As s 24 -1.787526 1 As dxx + 27 -1.787526 1 As dyy 29 -1.787526 1 As dzz + 4 0.912854 1 As s 3 -0.593276 1 As s + 2 0.194200 1 As s 18 -0.161792 1 As dxx + 21 -0.161792 1 As dyy 23 -0.161792 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.029957D+01 + MO Center= -5.6D-18, 7.9D-18, -3.4D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.669115 1 As py 6 -0.558324 1 As px + 8 0.475431 1 As pz + + Vector 6 Occ=1.000000D+00 E=-8.168880D+00 + MO Center= -9.0D-18, 3.2D-17, -2.9D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.168273 1 As s 2 -0.485768 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.996925D+00 + MO Center= -1.5D-16, 2.4D-16, 2.6D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.734036 1 As pz 10 -0.637481 1 As py + 9 -0.485971 1 As px 8 0.293723 1 As pz + 7 -0.255087 1 As py 6 -0.194461 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.996925D+00 + MO Center= 7.9D-17, -1.5D-16, -1.4D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.822741 1 As px 10 -0.706873 1 As py + 6 0.329219 1 As px 7 -0.282854 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.996925D+00 + MO Center= -3.7D-17, 5.2D-16, -4.5D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.798601 1 As pz 10 0.524699 1 As py + 9 0.517966 1 As px 8 0.319559 1 As pz + 7 0.209957 1 As py 6 0.207263 1 As px + + Vector 10 Occ=1.000000D+00 E=-2.186020D+00 + MO Center= 7.1D-17, -2.4D-17, 1.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.982737 1 As dxx 23 -0.616329 1 As dzz + 21 -0.366408 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.186020D+00 + MO Center= -1.9D-16, 4.1D-17, -1.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.615207 1 As dxy 20 -0.523355 1 As dxz + 22 0.298601 1 As dyz + + Vector 12 Occ=1.000000D+00 E=-2.186020D+00 + MO Center= 2.8D-17, -6.0D-17, 6.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.565575 1 As dyz 20 -0.501185 1 As dxz + 19 -0.439492 1 As dxy 23 -0.160223 1 As dzz + + Vector 13 Occ=1.000000D+00 E=-2.186020D+00 + MO Center= 4.4D-18, -3.6D-16, 1.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.913612 1 As dyy 23 -0.762166 1 As dzz + 20 0.217507 1 As dxz 22 -0.168744 1 As dyz + 19 0.156907 1 As dxy 18 -0.151446 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-2.186020D+00 + MO Center= 6.4D-17, 9.9D-18, -1.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.550783 1 As dxz 22 0.629619 1 As dyz + 19 0.381562 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-5.812043D-01 + MO Center= 2.1D-15, -7.8D-16, 2.7D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.533235 1 As s 5 0.492122 1 As s + 3 -0.390826 1 As s + + Vector 16 Occ=0.000000D+00 E=-2.599984D-02 + MO Center= -4.5D-16, 2.5D-16, -1.2D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.538487 1 As pz 15 0.479532 1 As px + 16 -0.246127 1 As py 14 -0.242290 1 As pz + 12 -0.215764 1 As px + + Vector 17 Occ=0.000000D+00 E=-2.599984D-02 + MO Center= 5.9D-16, -2.6D-16, -4.4D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.681093 1 As py 15 0.341404 1 As px + 13 -0.306456 1 As py 10 0.162713 1 As py + 12 -0.153614 1 As px + + Vector 18 Occ=0.000000D+00 E=-2.599984D-02 + MO Center= -1.7D-17, -4.9D-18, 5.5D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.538959 1 As pz 15 -0.483725 1 As px + 14 -0.242503 1 As pz 16 0.236709 1 As py + 12 0.217651 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.753330D-01 + MO Center= 2.8D-14, -1.0D-14, 3.5D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.448552 1 As s 4 -1.665738 1 As s + 24 -0.785738 1 As dxx 27 -0.785738 1 As dyy + 29 -0.785738 1 As dzz 3 -0.151210 1 As s + + Vector 20 Occ=0.000000D+00 E= 2.918769D-01 + MO Center= -7.3D-17, -1.2D-16, -4.4D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.353407 1 As pz 17 1.075014 1 As pz + 11 -0.403064 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.918769D-01 + MO Center= -1.5D-14, 2.0D-14, 1.3D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.081845 1 As py 16 0.859311 1 As py + 12 -0.813289 1 As px 15 -0.645997 1 As px + 10 -0.322189 1 As py 9 0.242209 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.918769D-01 + MO Center= -1.2D-14, -9.5D-15, 4.2D-18, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.082517 1 As px 15 0.859845 1 As px + 13 0.814368 1 As py 16 0.646854 1 As py + 9 -0.322389 1 As px 10 -0.242531 1 As py + + Vector 23 Occ=0.000000D+00 E= 5.898600D-01 + MO Center= -3.5D-17, 4.6D-16, 1.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.774046 1 As dyz 27 0.744636 1 As dyy + 25 0.737333 1 As dxy 24 -0.597570 1 As dxx + 26 0.350244 1 As dxz 22 -0.172401 1 As dyz + 21 -0.165850 1 As dyy 19 -0.164224 1 As dxy + + Vector 24 Occ=0.000000D+00 E= 5.898600D-01 + MO Center= -4.5D-16, 1.8D-16, 1.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.008294 1 As dzz 24 -0.621334 1 As dxx + 27 -0.386960 1 As dyy 23 -0.224574 1 As dzz + 25 0.163464 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 5.898600D-01 + MO Center= -6.8D-16, 3.5D-16, -1.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.300840 1 As dxy 26 -0.895638 1 As dxz + 28 0.375576 1 As dyz 24 0.361537 1 As dxx + 27 -0.342281 1 As dyy 19 -0.289732 1 As dxy + 20 0.199483 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 5.898600D-01 + MO Center= 2.1D-16, 7.6D-17, 8.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.434551 1 As dyz 26 0.593770 1 As dxz + 27 -0.405313 1 As dyy 25 -0.401342 1 As dxy + 24 0.332530 1 As dxx 22 -0.319513 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 5.898600D-01 + MO Center= -5.4D-16, 3.4D-16, 1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.361781 1 As dxz 25 0.841570 1 As dxy + 28 -0.577506 1 As dyz 20 -0.303305 1 As dxz + 24 0.243985 1 As dxx 27 -0.241462 1 As dyy + 19 -0.187440 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.381687D+00 + MO Center= 5.4D-17, -7.5D-17, -2.0D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.104397 1 As s 24 -1.753760 1 As dxx + 27 -1.753760 1 As dyy 29 -1.753760 1 As dzz + 4 0.999792 1 As s 3 -0.561645 1 As s + 2 0.201231 1 As s 18 -0.169968 1 As dxx + 21 -0.169968 1 As dyy 23 -0.169968 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 9 7 8 10 + overlap 1.000 1.000 0.707 0.903 0.646 1.000 0.917 0.920 0.994 0.939 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 13 11 14 15 17 16 17 21 20 + overlap 0.884 0.956 0.966 0.902 1.000 0.660 0.693 0.631 0.667 0.878 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 26 27 24 23 25 28 29 + overlap 0.639 0.998 0.757 0.745 0.717 0.683 0.802 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7514 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.84E-4 2.86E-4 2.87E-4 4.78E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.40E-2 6.50E-2 6.70E-2 6.75E-2 6.75E-2 6.75E-2 6.75E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.67 0.67 0.68 0.68 0.68 0.68 0.11 0.0 0.0 0.0 +dft:xcrho 42 63 78 0.25 0.25 0.26 0.25 0.25 0.26 3.34E-3 0.0 0.0 0.0 +dft:tabcd 42 63 78 0.16 0.17 0.17 0.16 0.16 0.17 2.15E-3 0.0 0.0 0.0 +dft:ebf 42 63 78 4.10E-2 4.47E-2 4.80E-2 4.52E-2 4.59E-2 4.77E-2 6.12E-4 0.0 0.0 0.0 +dft:excf 42 63 78 3.00E-2 3.27E-2 3.60E-2 3.18E-2 3.31E-2 3.49E-2 4.47E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.50E-3 2.00E-3 1.78E-3 1.78E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.82E-5 4.93E-5 5.20E-5 8.66E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.45E-3 1.45E-3 1.46E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 4.79E-3 4.79E-3 4.79E-3 7.99E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.67 0.68 0.68 0.68 0.68 0.68 0.11 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.00E-3 1.00E-3 3.66E-3 3.75E-3 3.79E-3 4.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 8.25E-3 1.10E-2 1.02E-2 1.02E-2 1.02E-2 1.02E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.75 0.76 0.76 0.77 0.77 0.77 0.77 0.0 0.0 0.0 +dft:total 1 1 1 0.76 0.77 0.78 0.79 0.79 0.79 0.79 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm08-so uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F T F F F 1.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M08-SO Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 44.0 + Time prior to 1st pass: 44.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2234.8203278392 -2.23D+03 1.30D-02 2.54D-02 44.1 + 3.31D-03 8.27D-03 + d= 0,ls=0.0,diis 2 -2234.8405958813 -2.03D-02 3.14D-03 2.57D-03 44.4 + 1.62D-03 8.88D-04 + d= 0,ls=0.0,diis 3 -2234.8421586775 -1.56D-03 1.74D-03 2.14D-04 44.5 + 1.20D-03 1.43D-04 + d= 0,ls=0.0,diis 4 -2234.8424403310 -2.82D-04 1.80D-04 2.19D-06 44.6 + 3.33D-04 8.53D-06 + d= 0,ls=0.0,diis 5 -2234.8424485910 -8.26D-06 4.16D-05 1.35D-07 44.7 + 6.04D-05 2.33D-07 + d= 0,ls=0.0,diis 6 -2234.8424488533 -2.62D-07 3.04D-06 2.15D-09 44.8 + 8.89D-07 1.29D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2234.842448853261 + One electron energy = -3112.621126737838 + Coulomb energy = 960.220515401793 + Exchange-Corr. energy = -82.441837517216 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000008789 + + Total iterative time = 0.8s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.032269D+01 + MO Center= 8.7D-18, -4.1D-17, 6.4D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.974448 1 As py + + Vector 6 Occ=1.000000D+00 E=-8.192790D+00 + MO Center= 2.7D-16, -1.1D-16, -9.3D-19, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.166689 1 As s 2 -0.485520 1 As s + + Vector 7 Occ=1.000000D+00 E=-6.023580D+00 + MO Center= -3.4D-16, -3.3D-17, 2.3D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.812966 1 As px 11 -0.642218 1 As pz + 6 0.325255 1 As px 10 -0.326357 1 As py + 8 -0.256942 1 As pz + + Vector 8 Occ=1.000000D+00 E=-6.023580D+00 + MO Center= -4.4D-16, 1.4D-17, -1.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.710477 1 As px 11 0.633457 1 As pz + 10 0.523280 1 As py 6 0.284251 1 As px + 8 0.253437 1 As pz 7 0.209356 1 As py + + Vector 9 Occ=1.000000D+00 E=-6.023580D+00 + MO Center= 1.4D-17, -5.3D-17, -1.9D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.894168 1 As py 11 -0.605107 1 As pz + 7 0.357743 1 As py 8 -0.242094 1 As pz + + Vector 10 Occ=1.000000D+00 E=-2.199237D+00 + MO Center= -3.8D-18, -3.1D-17, 4.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.677681 1 As dyz 19 -0.340180 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-2.199237D+00 + MO Center= 1.0D-16, -1.4D-17, -1.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.918210 1 As dxx 21 -0.771661 1 As dyy + 20 -0.179870 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.199237D+00 + MO Center= 4.3D-17, 6.7D-17, -1.5D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.919165 1 As dzz 20 -0.617978 1 As dxz + 21 -0.548439 1 As dyy 18 -0.370726 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-2.199237D+00 + MO Center= -1.2D-16, -1.0D-16, -1.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.682488 1 As dxy 22 0.334639 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-2.199237D+00 + MO Center= 8.4D-17, 2.9D-17, 1.7D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.585111 1 As dxz 23 0.343742 1 As dzz + 21 -0.300584 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-8.334014D-01 + MO Center= 3.3D-16, -7.0D-16, 9.1D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.590321 1 As s 3 -0.388244 1 As s + 5 0.388867 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.898475D-01 + MO Center= -2.6D-15, 6.7D-16, -1.6D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.729335 1 As pz 12 0.380556 1 As px + 11 -0.281523 1 As pz 17 -0.235594 1 As pz + 13 0.214943 1 As py + + Vector 17 Occ=1.000000D+00 E=-3.898475D-01 + MO Center= -2.2D-15, -6.5D-16, 1.1D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.783666 1 As py 10 -0.302495 1 As py + 14 -0.301178 1 As pz 16 -0.253145 1 As py + + Vector 18 Occ=1.000000D+00 E=-3.898475D-01 + MO Center= -6.5D-16, -3.6D-16, 1.4D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.748343 1 As px 14 -0.316726 1 As pz + 9 -0.288860 1 As px 13 -0.250240 1 As py + 15 -0.241735 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.831222D-01 + MO Center= -3.3D-15, 1.7D-15, 1.0D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.207925 1 As pz 14 1.038768 1 As pz + 15 -0.400911 1 As px 12 -0.344767 1 As px + 11 -0.280513 1 As pz 16 0.207564 1 As py + 13 0.178496 1 As py + + Vector 20 Occ=0.000000D+00 E= 2.831222D-01 + MO Center= 5.7D-15, -4.7D-14, 1.0D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.253219 1 As py 13 1.077719 1 As py + 10 -0.291032 1 As py 17 -0.264811 1 As pz + 14 -0.227727 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.831222D-01 + MO Center= 7.0D-14, 1.3D-14, 2.1D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.216533 1 As px 12 1.046171 1 As px + 17 0.365633 1 As pz 14 0.314430 1 As pz + 9 -0.282512 1 As px 16 0.221929 1 As py + 13 0.190850 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.942842D-01 + MO Center= -7.2D-14, 3.2D-14, -4.2D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.238908 1 As s 4 -1.718047 1 As s + 24 -0.659712 1 As dxx 27 -0.659712 1 As dyy + 29 -0.659712 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.895743D-01 + MO Center= 1.2D-15, -7.0D-16, 8.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.168030 1 As dxz 25 -0.827486 1 As dxy + 28 -0.787694 1 As dyz 24 -0.347779 1 As dxx + 29 0.330256 1 As dzz 20 -0.273842 1 As dxz + 19 0.194002 1 As dxy 22 0.184673 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 4.895743D-01 + MO Center= -5.2D-16, 9.6D-16, -2.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.923164 1 As dxx 27 -0.734978 1 As dyy + 26 0.429831 1 As dxz 25 -0.293437 1 As dxy + 18 -0.216434 1 As dxx 29 -0.188185 1 As dzz + 21 0.172314 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 4.895743D-01 + MO Center= 1.0D-15, 1.0D-15, 5.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.211398 1 As dxz 28 1.097234 1 As dyz + 25 0.568032 1 As dxy 20 -0.284009 1 As dxz + 22 -0.257244 1 As dyz 27 0.198360 1 As dyy + 29 -0.166325 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 4.895743D-01 + MO Center= -1.6D-16, -1.3D-16, -8.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.931557 1 As dzz 27 -0.672681 1 As dyy + 28 0.526716 1 As dyz 24 -0.258876 1 As dxx + 25 0.247073 1 As dxy 23 -0.218401 1 As dzz + 21 0.157708 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 4.895743D-01 + MO Center= 3.1D-15, -4.1D-16, -8.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.405560 1 As dxy 28 -1.012285 1 As dyz + 19 -0.329530 1 As dxy 26 0.310760 1 As dxz + 22 0.237328 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.368527D+00 + MO Center= 3.4D-17, 6.5D-18, 7.7D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.329126 1 As s 24 -1.800382 1 As dxx + 27 -1.800382 1 As dyy 29 -1.800382 1 As dzz + 4 0.875976 1 As s 3 -0.588607 1 As s + 2 0.190645 1 As s 18 -0.163769 1 As dxx + 21 -0.163769 1 As dyy 23 -0.163769 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.031279D+01 + MO Center= 5.3D-18, 2.7D-17, -3.4D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.952887 1 As pz 6 -0.244496 1 As px + + Vector 6 Occ=1.000000D+00 E=-8.176703D+00 + MO Center= 1.0D-16, -3.7D-17, -4.4D-18, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.164604 1 As s 2 -0.485742 1 As s + + Vector 7 Occ=1.000000D+00 E=-6.001451D+00 + MO Center= 2.1D-16, 1.4D-16, 8.1D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.864876 1 As px 10 0.643746 1 As py + 6 0.346087 1 As px 7 0.257600 1 As py + + Vector 8 Occ=1.000000D+00 E=-6.001451D+00 + MO Center= -1.5D-16, 1.9D-16, -4.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.833603 1 As py 9 -0.656011 1 As px + 7 0.333573 1 As py 6 -0.262508 1 As px + 11 0.233474 1 As pz + + Vector 9 Occ=1.000000D+00 E=-6.001451D+00 + MO Center= -2.1D-18, -2.1D-16, 6.7D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.052573 1 As pz 8 0.421196 1 As pz + 10 -0.265426 1 As py + + Vector 10 Occ=1.000000D+00 E=-2.186961D+00 + MO Center= -7.1D-17, 1.1D-16, -5.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.930230 1 As dxx 21 -0.771114 1 As dyy + 23 -0.159116 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-2.186961D+00 + MO Center= 1.1D-16, 1.1D-16, -9.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.240991 1 As dyz 20 0.929894 1 As dxz + 23 -0.424807 1 As dzz 21 0.289849 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-2.186961D+00 + MO Center= -1.0D-16, 2.8D-17, -5.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.429334 1 As dxz 22 -0.728358 1 As dyz + 23 0.335405 1 As dzz 19 -0.236090 1 As dxy + 21 -0.212610 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-2.186961D+00 + MO Center= 7.3D-17, -6.9D-17, 1.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.893639 1 As dyz 23 0.794826 1 As dzz + 19 0.492359 1 As dxy 21 -0.494009 1 As dyy + 18 -0.300816 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-2.186961D+00 + MO Center= -2.9D-17, -8.1D-17, -4.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.633844 1 As dxy 22 -0.323626 1 As dyz + 20 0.255041 1 As dxz 23 -0.203900 1 As dzz + 21 0.154020 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-5.870593D-01 + MO Center= 1.4D-15, -2.6D-16, -4.9D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.575652 1 As s 5 0.482552 1 As s + 3 -0.405863 1 As s + + Vector 16 Occ=0.000000D+00 E=-4.974093D-03 + MO Center= 6.5D-16, 1.0D-17, 5.6D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.588270 1 As py 13 -0.357445 1 As py + 17 0.293944 1 As pz 15 0.228849 1 As px + 14 -0.178606 1 As pz 10 0.174655 1 As py + + Vector 17 Occ=0.000000D+00 E=-4.974093D-03 + MO Center= -1.9D-16, -1.2D-16, 8.1D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.595556 1 As px 12 -0.361872 1 As px + 17 -0.356787 1 As pz 14 0.216791 1 As pz + 9 0.176818 1 As px + + Vector 18 Occ=0.000000D+00 E=-4.974093D-03 + MO Center= 1.2D-15, -1.3D-16, 6.5D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.520708 1 As pz 16 -0.368677 1 As py + 14 -0.316392 1 As pz 15 0.278886 1 As px + 13 0.224015 1 As py 12 -0.169456 1 As px + 11 0.154596 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.983221D-01 + MO Center= 4.5D-14, -2.4D-14, 2.0D-14, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.361496 1 As s 4 -1.686814 1 As s + 24 -0.731488 1 As dxx 27 -0.731488 1 As dyy + 29 -0.731488 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.136526D-01 + MO Center= 4.2D-15, 1.3D-14, -3.0D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.240953 1 As py 16 1.043218 1 As py + 12 0.384416 1 As px 10 -0.366567 1 As py + 15 0.323163 1 As px 14 -0.293220 1 As pz + 17 -0.246498 1 As pz + + Vector 21 Occ=0.000000D+00 E= 3.136526D-01 + MO Center= -2.2D-16, -3.7D-15, -1.6D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.298503 1 As pz 17 1.091598 1 As pz + 11 -0.383567 1 As pz 13 0.292202 1 As py + 16 0.245642 1 As py + + Vector 22 Occ=0.000000D+00 E= 3.136526D-01 + MO Center= -4.9D-14, 1.5D-14, -1.4D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.274251 1 As px 15 1.071210 1 As px + 13 -0.385191 1 As py 9 -0.376403 1 As px + 16 -0.323814 1 As py + + Vector 23 Occ=0.000000D+00 E= 6.065729D-01 + MO Center= -5.7D-16, 2.3D-16, -7.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.707757 1 As dxy 19 -0.383600 1 As dxy + 28 0.366744 1 As dyz 26 0.221118 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 6.065729D-01 + MO Center= -3.0D-17, -2.8D-17, 2.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.253061 1 As dyz 29 -0.699112 1 As dzz + 27 0.398864 1 As dyy 24 0.300248 1 As dxx + 22 -0.281465 1 As dyz 26 -0.211117 1 As dxz + 25 -0.202309 1 As dxy 23 0.157036 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 6.065729D-01 + MO Center= -3.1D-16, 4.4D-16, -2.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.896750 1 As dyy 28 -0.836774 1 As dyz + 29 -0.455529 1 As dzz 24 -0.441221 1 As dxx + 21 -0.201430 1 As dyy 22 0.187958 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 6.065729D-01 + MO Center= -1.6D-15, -9.0D-17, -3.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.738892 1 As dxz 20 -0.390594 1 As dxz + 25 -0.248932 1 As dxy 28 0.169561 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 6.065729D-01 + MO Center= -7.6D-16, -1.5D-16, -9.7D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.862149 1 As dxx 28 -0.835497 1 As dyz + 29 -0.585758 1 As dzz 25 0.328340 1 As dxy + 27 -0.276390 1 As dyy 18 -0.193658 1 As dxx + 22 0.187671 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.386906D+00 + MO Center= 1.2D-16, 3.0D-17, 5.0D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.197937 1 As s 24 -1.776400 1 As dxx + 27 -1.776400 1 As dyy 29 -1.776400 1 As dzz + 4 0.938907 1 As s 3 -0.564001 1 As s + 2 0.195411 1 As s 18 -0.169741 1 As dxx + 21 -0.169741 1 As dyy 23 -0.169741 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 7 9 11 + overlap 1.000 1.000 0.776 0.811 0.953 1.000 0.810 0.877 0.745 0.651 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 13 14 12 15 16 18 17 21 20 + overlap 0.990 0.725 0.883 0.847 1.000 0.680 0.649 0.909 0.882 0.863 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 26 27 26 25 23 28 29 + overlap 0.810 0.999 0.644 0.696 0.689 0.724 0.664 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7509 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.84E-4 2.85E-4 2.86E-4 4.77E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.50E-2 6.90E-2 6.89E-2 6.90E-2 6.90E-2 6.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.68 0.77 0.82 0.85 0.85 0.85 0.14 0.0 0.0 0.0 +dft:xcrho 60 63 66 0.24 0.25 0.26 0.25 0.27 0.31 4.76E-3 0.0 0.0 0.0 +dft:tabcd 60 63 66 0.16 0.16 0.17 0.16 0.16 0.17 2.55E-3 0.0 0.0 0.0 +dft:ebf 60 63 66 4.30E-2 4.67E-2 5.00E-2 4.58E-2 5.23E-2 6.96E-2 1.06E-3 0.0 0.0 0.0 +dft:excf 60 63 66 2.90E-2 3.35E-2 3.50E-2 3.20E-2 3.50E-2 3.76E-2 5.69E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 1.81E-3 1.82E-3 1.85E-3 1.42E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.74E-5 4.95E-5 5.25E-5 8.74E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 1.46E-3 1.46E-3 1.46E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.50E-3 4.00E-3 4.80E-3 4.80E-3 4.80E-3 8.01E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.68 0.77 0.82 0.85 0.85 0.85 0.14 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.75E-3 2.00E-3 3.69E-3 3.77E-3 3.80E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.50E-3 9.00E-3 9.96E-3 9.97E-3 9.98E-3 9.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.76 0.85 0.91 0.94 0.94 0.94 0.94 0.0 0.0 0.0 +dft:total 1 1 1 0.77 0.86 0.92 0.96 0.96 0.96 0.96 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 0.9s wall: 1.0s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm11 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F T F F F 1.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M11 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 44.9 + Time prior to 1st pass: 44.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.3633081394 -2.24D+03 1.44D-02 3.16D-02 45.0 + 3.55D-03 4.80D-03 + d= 0,ls=0.0,diis 2 -2235.3903602372 -2.71D-02 5.03D-03 3.96D-03 45.2 + 1.20D-03 7.64D-04 + d= 0,ls=0.0,diis 3 -2235.3930744370 -2.71D-03 1.79D-03 2.24D-04 45.3 + 8.82D-04 5.78D-05 + d= 0,ls=0.0,diis 4 -2235.3933281350 -2.54D-04 2.57D-04 5.50D-06 45.4 + 4.02D-04 8.35D-06 + d= 0,ls=0.0,diis 5 -2235.3933387620 -1.06D-05 2.97D-05 6.35D-08 45.5 + 3.92D-05 1.74D-07 + d= 0,ls=0.0,diis 6 -2235.3933389041 -1.42D-07 1.37D-06 2.98D-10 45.6 + 1.94D-06 8.89D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.393338904069 + One electron energy = -3112.935992892368 + Coulomb energy = 960.539052633118 + Exchange-Corr. energy = -82.996398644819 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000007044 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.034961D+01 + MO Center= 1.6D-17, -3.8D-17, 2.2D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.717519 1 As py 8 -0.655081 1 As pz + 6 -0.203235 1 As px + + Vector 6 Occ=1.000000D+00 E=-8.149583D+00 + MO Center= 7.0D-17, -2.3D-16, 2.4D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.164058 1 As s 2 -0.485630 1 As s + + Vector 7 Occ=1.000000D+00 E=-6.004139D+00 + MO Center= 4.8D-16, -2.8D-16, 3.0D-20, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.837000 1 As py 9 0.605267 1 As px + 7 0.335195 1 As py 11 0.332966 1 As pz + 6 0.242393 1 As px + + Vector 8 Occ=1.000000D+00 E=-6.004139D+00 + MO Center= 5.4D-17, -1.2D-16, 2.4D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.032436 1 As pz 8 0.413462 1 As pz + 10 -0.289074 1 As py 9 -0.168209 1 As px + + Vector 9 Occ=1.000000D+00 E=-6.004139D+00 + MO Center= -1.6D-16, 3.1D-16, 5.5D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.884953 1 As px 10 -0.627416 1 As py + 6 0.354399 1 As px 7 -0.251263 1 As py + + Vector 10 Occ=1.000000D+00 E=-2.198434D+00 + MO Center= 3.8D-18, 6.5D-19, 6.5D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.680027 1 As dxy 20 -0.262934 1 As dxz + 22 0.163123 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-2.198434D+00 + MO Center= 8.0D-17, 2.7D-16, -1.9D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.575698 1 As dyz 20 0.371475 1 As dxz + 18 0.303266 1 As dxx 21 -0.273279 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-2.198434D+00 + MO Center= -3.3D-17, 2.5D-17, -2.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.306006 1 As dxz 22 -0.616380 1 As dyz + 18 0.433569 1 As dxx 21 -0.425555 1 As dyy + 19 0.364423 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-2.198434D+00 + MO Center= -1.7D-16, 1.0D-16, 1.7D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.016906 1 As dxz 21 0.715323 1 As dyy + 18 -0.641973 1 As dxx 22 0.252314 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-2.198434D+00 + MO Center= -4.6D-18, -1.3D-16, -1.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.989530 1 As dzz 18 -0.532212 1 As dxx + 21 -0.457318 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-8.661186D-01 + MO Center= -7.3D-16, 1.4D-15, -1.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.599325 1 As s 3 -0.395071 1 As s + 5 0.364187 1 As s + + Vector 16 Occ=1.000000D+00 E=-4.073565D-01 + MO Center= 1.2D-15, -7.7D-16, 1.9D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.855183 1 As px 9 -0.329357 1 As px + 15 -0.240439 1 As px + + Vector 17 Occ=1.000000D+00 E=-4.073565D-01 + MO Center= 7.8D-16, -1.5D-15, -1.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.647795 1 As py 14 0.587657 1 As pz + 10 -0.249485 1 As py 11 -0.226324 1 As pz + 16 -0.182131 1 As py 17 -0.165223 1 As pz + + Vector 18 Occ=1.000000D+00 E=-4.073565D-01 + MO Center= -3.6D-15, -6.4D-16, 4.4D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.635108 1 As pz 13 -0.572812 1 As py + 11 -0.244599 1 As pz 10 0.220607 1 As py + 12 -0.183414 1 As px 17 -0.178564 1 As pz + 16 0.161050 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.931821D-01 + MO Center= 1.7D-15, -2.3D-15, -6.8D-15, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.231093 1 As pz 14 1.035751 1 As pz + 16 0.313676 1 As py 11 -0.278680 1 As pz + 13 0.263904 1 As py 15 -0.252738 1 As px + 12 -0.212635 1 As px + + Vector 20 Occ=0.000000D+00 E= 2.931821D-01 + MO Center= 6.3D-15, 3.1D-14, -6.7D-15, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.241721 1 As py 13 1.044693 1 As py + 10 -0.281086 1 As py 17 -0.263400 1 As pz + 15 0.258086 1 As px 14 -0.221605 1 As pz + 12 0.217134 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.931821D-01 + MO Center= -1.2D-14, 2.0D-15, -3.0D-15, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.243935 1 As px 12 1.046556 1 As px + 17 0.304778 1 As pz 9 -0.281587 1 As px + 14 0.256418 1 As pz 16 -0.193895 1 As py + 13 -0.163129 1 As py + + Vector 22 Occ=0.000000D+00 E= 3.135221D-01 + MO Center= 4.1D-15, -3.1D-14, 1.7D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.245633 1 As s 4 -1.709340 1 As s + 24 -0.662159 1 As dxx 27 -0.662159 1 As dyy + 29 -0.662159 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 5.016252D-01 + MO Center= 1.5D-15, 4.7D-16, 1.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.882771 1 As dxy 24 0.856284 1 As dxx + 29 -0.594543 1 As dzz 27 -0.261741 1 As dyy + 19 -0.209427 1 As dxy 18 -0.203144 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.016252D-01 + MO Center= 1.1D-15, -1.9D-15, -3.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.827407 1 As dzz 27 0.820150 1 As dyy + 25 -0.635509 1 As dxy 23 0.196293 1 As dzz + 21 -0.194571 1 As dyy 19 0.150767 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 5.016252D-01 + MO Center= 2.0D-16, 1.5D-16, 2.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.324191 1 As dxy 26 0.485661 1 As dxz + 27 0.484766 1 As dyy 28 0.483238 1 As dyz + 24 -0.466956 1 As dxx 19 -0.314149 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 5.016252D-01 + MO Center= 7.3D-16, 2.9D-15, -1.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.574535 1 As dyz 26 0.486782 1 As dxz + 25 -0.407597 1 As dxy 22 -0.373540 1 As dyz + 24 0.274723 1 As dxx 27 -0.209688 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 5.016252D-01 + MO Center= -4.9D-16, 1.5D-16, -1.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.621621 1 As dxz 28 -0.626918 1 As dyz + 20 -0.384711 1 As dxz 25 -0.163777 1 As dxy + 27 -0.151908 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.407636D+00 + MO Center= -5.0D-18, -1.9D-17, 1.2D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.331784 1 As s 24 -1.803364 1 As dxx + 27 -1.803364 1 As dyy 29 -1.803364 1 As dzz + 4 0.885119 1 As s 3 -0.570540 1 As s + 2 0.194077 1 As s 18 -0.174612 1 As dxx + 21 -0.174612 1 As dyy 23 -0.174612 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.033914D+01 + MO Center= 8.6D-18, -1.4D-17, 4.7D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.781146 1 As py 6 -0.492139 1 As px + 8 -0.364425 1 As pz + + Vector 6 Occ=1.000000D+00 E=-8.132180D+00 + MO Center= -8.6D-17, 2.6D-16, -1.6D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.162100 1 As s 2 -0.485883 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.980273D+00 + MO Center= -8.7D-17, -4.8D-17, 6.0D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.843277 1 As py 11 -0.683071 1 As pz + 7 0.337771 1 As py 8 -0.273601 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.980273D+00 + MO Center= 7.9D-17, -8.0D-17, -3.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.771956 1 As pz 10 0.619877 1 As py + 9 -0.444573 1 As px 8 0.309203 1 As pz + 7 0.248289 1 As py 6 -0.178071 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.980273D+00 + MO Center= 2.9D-16, -9.2D-17, -2.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.989979 1 As px 6 0.396531 1 As px + 11 0.339567 1 As pz 10 0.287132 1 As py + + Vector 10 Occ=1.000000D+00 E=-2.184532D+00 + MO Center= -5.7D-17, -5.9D-17, 7.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.178932 1 As dyz 21 -0.619933 1 As dyy + 20 -0.517515 1 As dxz 18 0.379688 1 As dxx + 19 -0.376309 1 As dxy 23 0.240245 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-2.184532D+00 + MO Center= 5.6D-17, -2.8D-16, -1.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.925897 1 As dyz 21 0.776226 1 As dyy + 20 -0.506268 1 As dxz 23 -0.420890 1 As dzz + 18 -0.355337 1 As dxx 19 -0.215017 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-2.184532D+00 + MO Center= -1.3D-16, -6.8D-17, -2.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.544002 1 As dxz 22 0.756419 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.184532D+00 + MO Center= 5.6D-17, -2.3D-17, 5.7D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.658082 1 As dxy 22 0.366802 1 As dyz + 20 -0.251192 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-2.184532D+00 + MO Center= -7.4D-17, -9.1D-18, 2.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.862750 1 As dzz 18 0.847136 1 As dxx + 19 0.170006 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-6.116383D-01 + MO Center= -2.6D-16, 7.4D-16, -1.2D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.581570 1 As s 5 0.455204 1 As s + 3 -0.408155 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.075482D-02 + MO Center= 4.4D-16, 1.9D-15, 7.5D-16, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.625967 1 As pz 14 -0.431263 1 As pz + 11 0.205626 1 As pz 15 -0.170938 1 As px + + Vector 17 Occ=0.000000D+00 E=-1.075482D-02 + MO Center= 1.3D-16, 2.2D-16, -4.6D-16, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.622357 1 As px 12 -0.428776 1 As px + 9 0.204440 1 As px 16 -0.203455 1 As py + + Vector 18 Occ=0.000000D+00 E=-1.075482D-02 + MO Center= -1.5D-16, -8.7D-16, 2.0D-15, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.616166 1 As py 13 -0.424510 1 As py + 10 0.202406 1 As py 17 0.192060 1 As pz + 15 0.163991 1 As px + + Vector 19 Occ=0.000000D+00 E= 3.112394D-01 + MO Center= -9.3D-15, -4.1D-16, 1.2D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.306867 1 As px 15 1.126657 1 As px + 9 -0.385479 1 As px 14 -0.178701 1 As pz + 17 -0.154059 1 As pz + + Vector 20 Occ=0.000000D+00 E= 3.112394D-01 + MO Center= -8.7D-15, 2.8D-14, -5.7D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.177838 1 As pz 17 1.015420 1 As pz + 13 -0.567159 1 As py 16 -0.488950 1 As py + 11 -0.347420 1 As pz 12 0.182487 1 As px + 10 0.167291 1 As py 15 0.157323 1 As px + + Vector 21 Occ=0.000000D+00 E= 3.112394D-01 + MO Center= 1.4D-15, 5.5D-14, 2.6D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.190868 1 As py 16 1.026653 1 As py + 14 0.568363 1 As pz 17 0.489989 1 As pz + 10 -0.351263 1 As py 11 -0.167647 1 As pz + + Vector 22 Occ=0.000000D+00 E= 3.182601D-01 + MO Center= 1.7D-14, -8.2D-14, 3.0D-14, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.386059 1 As s 4 -1.672408 1 As s + 24 -0.744311 1 As dxx 27 -0.744311 1 As dyy + 29 -0.744311 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 6.221698D-01 + MO Center= -6.4D-17, -7.4D-18, 1.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.040864 1 As dxy 28 -0.954070 1 As dyz + 27 -0.529807 1 As dyy 26 0.445870 1 As dxz + 29 0.420500 1 As dzz 19 -0.236090 1 As dxy + 22 0.216404 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 6.221698D-01 + MO Center= 4.8D-16, 3.8D-16, -1.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.950251 1 As dxy 27 0.773000 1 As dyy + 29 -0.564949 1 As dzz 28 -0.489812 1 As dyz + 26 -0.261758 1 As dxz 19 -0.215537 1 As dxy + 24 -0.208051 1 As dxx 21 -0.175333 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 6.221698D-01 + MO Center= -5.1D-16, -6.4D-16, 3.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.108773 1 As dyz 26 0.809159 1 As dxz + 25 0.749471 1 As dxy 24 0.456638 1 As dxx + 29 -0.350790 1 As dzz 22 -0.251493 1 As dyz + 20 -0.183535 1 As dxz 19 -0.169996 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 6.221698D-01 + MO Center= -1.2D-16, -6.8D-16, -1.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.818686 1 As dxx 28 -0.773844 1 As dyz + 29 -0.651283 1 As dzz 25 -0.535797 1 As dxy + 18 -0.185696 1 As dxx 22 0.175524 1 As dyz + 27 -0.167403 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 6.221698D-01 + MO Center= 2.5D-17, -3.2D-16, 3.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.486182 1 As dxz 25 -0.544256 1 As dxy + 28 -0.391149 1 As dyz 27 0.355442 1 As dyy + 20 -0.337098 1 As dxz 24 -0.331351 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.428338D+00 + MO Center= -5.7D-17, -1.4D-16, -4.9D-19, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.183451 1 As s 24 -1.775330 1 As dxx + 27 -1.775330 1 As dyy 29 -1.775330 1 As dzz + 4 0.958249 1 As s 3 -0.546082 1 As s + 2 0.199749 1 As s 18 -0.180224 1 As dxx + 21 -0.180224 1 As dyy 23 -0.180224 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 7 8 13 + overlap 1.000 1.000 0.923 0.939 0.913 1.000 0.809 0.804 0.685 0.983 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 12 14 15 17 18 16 20 21 + overlap 0.752 0.767 0.609 0.889 1.000 0.929 0.831 0.832 0.676 0.737 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 19 22 26 23 26 25 27 28 29 + overlap 0.861 0.999 0.608 0.683 0.631 0.695 0.815 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7510 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.86E-4 2.87E-4 2.88E-4 4.80E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.90E-2 6.50E-2 6.70E-2 6.82E-2 6.82E-2 6.82E-2 6.82E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.67 0.67 0.68 0.68 0.68 0.68 0.11 0.0 0.0 0.0 +dft:xcrho 42 63 90 0.25 0.26 0.27 0.25 0.25 0.26 2.87E-3 0.0 0.0 0.0 +dft:tabcd 42 63 90 0.15 0.16 0.16 0.16 0.16 0.16 1.83E-3 0.0 0.0 0.0 +dft:ebf 42 63 90 4.00E-2 4.42E-2 4.70E-2 4.40E-2 4.62E-2 4.76E-2 5.29E-4 0.0 0.0 0.0 +dft:excf 42 63 90 2.90E-2 3.25E-2 3.60E-2 3.31E-2 3.36E-2 3.40E-2 3.78E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 1.75E-3 1.75E-3 1.75E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.58E-5 4.77E-5 4.98E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.25E-3 2.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.50E-3 6.00E-3 4.82E-3 4.82E-3 4.82E-3 8.04E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.67 0.67 0.68 0.68 0.68 0.68 0.11 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.00E-3 4.00E-3 3.81E-3 3.90E-3 3.94E-3 4.33E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 8.25E-3 9.00E-3 1.01E-2 1.01E-2 1.01E-2 1.01E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.75 0.76 0.76 0.77 0.77 0.77 0.77 0.0 0.0 0.0 +dft:total 1 1 1 0.76 0.77 0.78 0.79 0.79 0.79 0.79 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm11-l uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F T F F F 1.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M11-L Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 45.7 + Time prior to 1st pass: 45.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2233.9740201320 -2.23D+03 1.48D-02 4.15D-02 45.8 + 6.99D-03 1.55D-02 + d= 0,ls=0.0,diis 2 -2234.0043617316 -3.03D-02 5.61D-03 4.95D-03 45.9 + 1.84D-03 1.15D-03 + d= 0,ls=0.0,diis 3 -2234.0075892201 -3.23D-03 1.72D-03 2.20D-04 46.1 + 6.35D-04 7.98D-05 + d= 0,ls=0.0,diis 4 -2234.0078212194 -2.32D-04 2.23D-04 5.45D-06 46.2 + 4.44D-04 8.67D-06 + d= 0,ls=0.0,diis 5 -2234.0078320693 -1.08D-05 4.62D-05 1.20D-07 46.3 + 2.78D-05 1.84D-07 + d= 0,ls=0.0,diis 6 -2234.0078322384 -1.69D-07 2.86D-06 1.98D-09 46.4 + 2.38D-06 1.22D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2234.007832238357 + One electron energy = -3112.803611911148 + Coulomb energy = 960.422713094482 + Exchange-Corr. energy = -81.626933421692 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000007311 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.036152D+01 + MO Center= -4.4D-18, -4.4D-18, 9.9D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.775398 1 As pz 6 0.602945 1 As px + + Vector 6 Occ=1.000000D+00 E=-8.242052D+00 + MO Center= 6.4D-17, -1.5D-16, -4.5D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.166166 1 As s 2 -0.486100 1 As s + + Vector 7 Occ=1.000000D+00 E=-6.054245D+00 + MO Center= -1.0D-16, 1.7D-16, -5.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.756343 1 As pz 10 -0.555005 1 As py + 9 -0.548840 1 As px 8 0.302792 1 As pz + 7 -0.222188 1 As py 6 -0.219721 1 As px + + Vector 8 Occ=1.000000D+00 E=-6.054245D+00 + MO Center= -1.5D-16, -2.2D-16, 4.4D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.768080 1 As pz 10 0.665255 1 As py + 9 0.385745 1 As px 8 0.307490 1 As pz + 7 0.266326 1 As py 6 0.154428 1 As px + + Vector 9 Occ=1.000000D+00 E=-6.054245D+00 + MO Center= -1.2D-16, -9.7D-17, 1.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.855152 1 As px 10 -0.656290 1 As py + 6 0.342348 1 As px 7 -0.262737 1 As py + + Vector 10 Occ=1.000000D+00 E=-2.203049D+00 + MO Center= 1.0D-16, 1.7D-17, 1.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.892201 1 As dxx 21 -0.823663 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.203049D+00 + MO Center= -8.3D-17, -1.6D-16, 1.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.594712 1 As dyz 19 -0.578661 1 As dxy + 20 0.278087 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.203049D+00 + MO Center= -5.6D-17, 6.8D-17, -1.4D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.237167 1 As dxz 23 0.671585 1 As dzz + 21 -0.360451 1 As dyy 18 -0.311134 1 As dxx + 22 -0.274236 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.203049D+00 + MO Center= -2.7D-17, 1.0D-16, -2.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.001489 1 As dxz 19 -0.687652 1 As dxy + 23 -0.667711 1 As dzz 21 0.383818 1 As dyy + 22 -0.371669 1 As dyz 18 0.283893 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-2.203049D+00 + MO Center= -4.9D-17, 9.0D-17, -3.6D-19, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.467491 1 As dxy 20 0.590052 1 As dxz + 22 0.452009 1 As dyz 23 -0.289388 1 As dzz + 21 0.177255 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-8.479373D-01 + MO Center= -4.3D-16, 3.1D-17, 4.9D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.560583 1 As s 3 -0.365388 1 As s + 5 0.317668 1 As s + + Vector 16 Occ=1.000000D+00 E=-4.071059D-01 + MO Center= 1.6D-15, -2.2D-15, 5.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.612691 1 As pz 12 0.584693 1 As px + 11 -0.233900 1 As pz 9 -0.223211 1 As px + 13 -0.202856 1 As py 17 -0.176221 1 As pz + 15 -0.168168 1 As px + + Vector 17 Occ=1.000000D+00 E=-4.071059D-01 + MO Center= -1.7D-16, -3.3D-16, 9.2D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.687825 1 As py 14 0.469969 1 As pz + 10 -0.262583 1 As py 12 -0.253836 1 As px + 16 -0.197831 1 As py 11 -0.179414 1 As pz + + Vector 18 Occ=1.000000D+00 E=-4.071059D-01 + MO Center= 1.8D-15, -3.0D-16, -8.0D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.593387 1 As px 13 0.494119 1 As py + 14 -0.402673 1 As pz 9 -0.226530 1 As px + 10 -0.188634 1 As py 15 -0.170669 1 As px + 11 0.153724 1 As pz + + Vector 19 Occ=0.000000D+00 E= 3.039365D-01 + MO Center= -1.0D-15, -7.3D-16, 2.5D-16, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.058408 1 As px 12 0.893556 1 As px + 16 0.731190 1 As py 13 0.617304 1 As py + 9 -0.238957 1 As px 10 -0.165081 1 As py + + Vector 20 Occ=0.000000D+00 E= 3.039365D-01 + MO Center= -1.7D-15, 2.6D-15, -4.9D-16, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.066900 1 As py 13 0.900724 1 As py + 15 -0.732108 1 As px 12 -0.618079 1 As px + 10 -0.240874 1 As py 9 0.165288 1 As px + + Vector 21 Occ=0.000000D+00 E= 3.039365D-01 + MO Center= 2.7D-16, -6.0D-16, 5.1D-15, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.285902 1 As pz 14 1.085616 1 As pz + 11 -0.290318 1 As pz + + Vector 22 Occ=0.000000D+00 E= 3.287455D-01 + MO Center= 2.4D-15, -2.0D-15, -4.4D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.297604 1 As s 4 -1.702295 1 As s + 24 -0.693203 1 As dxx 27 -0.693203 1 As dyy + 29 -0.693203 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.719537D-01 + MO Center= -2.0D-16, 2.1D-16, -3.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.910611 1 As dxy 27 0.826193 1 As dyy + 24 -0.625100 1 As dxx 26 0.230764 1 As dxz + 19 -0.213038 1 As dxy 29 -0.201094 1 As dzz + 21 -0.193288 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 4.719537D-01 + MO Center= 1.0D-15, -6.2D-16, -2.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.969184 1 As dzz 25 0.554514 1 As dxy + 24 -0.514684 1 As dxx 27 -0.454500 1 As dyy + 23 -0.226741 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 4.719537D-01 + MO Center= 8.5D-16, 2.7D-17, 2.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.169757 1 As dxy 26 0.860135 1 As dxz + 24 0.573303 1 As dxx 27 -0.372966 1 As dyy + 19 -0.273665 1 As dxy 20 -0.201229 1 As dxz + 29 -0.200337 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 4.719537D-01 + MO Center= -3.7D-15, 3.0D-15, -3.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.418137 1 As dxz 25 -0.733852 1 As dxy + 28 -0.678767 1 As dyz 20 -0.331773 1 As dxz + 24 -0.189817 1 As dxx 19 0.171685 1 As dxy + 22 0.158798 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 4.719537D-01 + MO Center= 6.2D-17, 4.8D-17, -2.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.625447 1 As dyz 26 0.570836 1 As dxz + 22 -0.380274 1 As dyz 25 -0.294390 1 As dxy + 24 -0.151838 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.394515D+00 + MO Center= -6.3D-17, 4.7D-17, 5.2D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.281939 1 As s 24 -1.787599 1 As dxx + 27 -1.787599 1 As dyy 29 -1.787599 1 As dzz + 4 0.925138 1 As s 3 -0.587454 1 As s + 2 0.197079 1 As s 18 -0.167341 1 As dxx + 21 -0.167341 1 As dyy 23 -0.167341 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.035144D+01 + MO Center= -1.5D-17, -9.2D-18, -7.2D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.697747 1 As px 7 0.670297 1 As py + 8 0.221516 1 As pz + + Vector 6 Occ=1.000000D+00 E=-8.225914D+00 + MO Center= 5.5D-17, -1.8D-17, -1.2D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.164273 1 As s 2 -0.486327 1 As s + + Vector 7 Occ=1.000000D+00 E=-6.031707D+00 + MO Center= -1.0D-17, 1.7D-16, -2.9D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.962489 1 As pz 10 0.502690 1 As py + 8 0.385392 1 As pz 7 0.201283 1 As py + + Vector 8 Occ=1.000000D+00 E=-6.031707D+00 + MO Center= 1.6D-16, -8.3D-17, -7.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.039743 1 As px 6 0.416325 1 As px + 10 0.257306 1 As py 11 -0.184228 1 As pz + + Vector 9 Occ=1.000000D+00 E=-6.031707D+00 + MO Center= 9.9D-17, 3.7D-16, 1.8D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.928605 1 As py 11 -0.469985 1 As pz + 7 0.371824 1 As py 9 -0.313078 1 As px + 8 -0.188188 1 As pz + + Vector 10 Occ=1.000000D+00 E=-2.190363D+00 + MO Center= -1.6D-16, -3.3D-17, 4.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.991297 1 As dxx 23 -0.512018 1 As dzz + 21 -0.479279 1 As dyy 20 -0.157923 1 As dxz + + Vector 11 Occ=1.000000D+00 E=-2.190363D+00 + MO Center= 1.9D-17, -1.1D-16, 2.3D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.877578 1 As dyz 21 -0.750282 1 As dyy + 23 0.728946 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-2.190363D+00 + MO Center= -1.9D-17, -3.4D-17, -1.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.456860 1 As dyz 21 0.445978 1 As dyy + 23 -0.439531 1 As dzz 19 0.251119 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-2.190363D+00 + MO Center= -1.0D-16, 3.5D-18, -1.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.709563 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-2.190363D+00 + MO Center= 8.5D-17, 8.5D-17, -8.0D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.696293 1 As dxy 22 -0.274514 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-5.896435D-01 + MO Center= 5.0D-16, -1.6D-16, -7.3D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.578196 1 As s 3 -0.376790 1 As s + 5 0.354863 1 As s + + Vector 16 Occ=0.000000D+00 E= 1.320776D-02 + MO Center= -4.7D-16, 3.3D-16, -8.0D-17, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.434949 1 As px 12 0.396827 1 As px + 16 -0.396532 1 As py 13 0.361777 1 As py + 9 -0.176232 1 As px 10 -0.160667 1 As py + + Vector 17 Occ=0.000000D+00 E= 1.320776D-02 + MO Center= -5.6D-17, 6.3D-16, 8.3D-16, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.476791 1 As pz 14 0.435001 1 As pz + 16 -0.296141 1 As py 13 0.270185 1 As py + 11 -0.193186 1 As pz 15 0.191194 1 As px + 12 -0.174437 1 As px + + Vector 18 Occ=0.000000D+00 E= 1.320776D-02 + MO Center= -2.6D-15, 4.0D-16, -3.8D-16, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.354751 1 As px 17 -0.345092 1 As pz + 16 0.326569 1 As py 12 0.323658 1 As px + 14 0.314846 1 As pz 13 -0.297946 1 As py + + Vector 19 Occ=0.000000D+00 E= 3.415787D-01 + MO Center= -5.5D-16, 7.6D-18, -1.4D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.995237 1 As py 16 0.909634 1 As py + 12 -0.745268 1 As px 15 -0.681165 1 As px + 14 0.337798 1 As pz 17 0.308743 1 As pz + 10 -0.287277 1 As py 9 0.215123 1 As px + + Vector 20 Occ=0.000000D+00 E= 3.415787D-01 + MO Center= -3.1D-16, -1.2D-16, -6.1D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.122708 1 As pz 17 1.026141 1 As pz + 12 0.625989 1 As px 15 0.572146 1 As px + 11 -0.324072 1 As pz 9 -0.180693 1 As px + + Vector 21 Occ=0.000000D+00 E= 3.415787D-01 + MO Center= -4.6D-16, -1.1D-15, 4.3D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.844240 1 As px 13 0.813535 1 As py + 15 0.771625 1 As px 16 0.743561 1 As py + 14 -0.534271 1 As pz 17 -0.488317 1 As pz + 9 -0.243692 1 As px 10 -0.234829 1 As py + 11 0.154218 1 As pz + + Vector 22 Occ=0.000000D+00 E= 3.635451D-01 + MO Center= 1.0D-15, 9.9D-17, 8.6D-17, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.422045 1 As s 4 -1.659084 1 As s + 24 -0.761794 1 As dxx 27 -0.761794 1 As dyy + 29 -0.761794 1 As dzz 3 -0.150835 1 As s + + Vector 23 Occ=0.000000D+00 E= 6.087974D-01 + MO Center= 1.3D-15, -1.6D-15, 1.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.222857 1 As dyz 26 -0.817399 1 As dxz + 25 0.684302 1 As dxy 29 0.389028 1 As dzz + 24 -0.301689 1 As dxx 22 -0.273629 1 As dyz + 20 0.182903 1 As dxz 19 -0.153121 1 As dxy + + Vector 24 Occ=0.000000D+00 E= 6.087974D-01 + MO Center= 8.7D-16, 1.3D-15, -5.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.898373 1 As dxx 27 -0.813105 1 As dyy + 26 -0.350221 1 As dxz 28 0.211781 1 As dyz + 18 -0.201022 1 As dxx 21 0.181942 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 6.087974D-01 + MO Center= 4.2D-16, -9.7D-19, 4.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.510698 1 As dxy 29 -0.502197 1 As dzz + 19 -0.338037 1 As dxy 24 0.296178 1 As dxx + 28 -0.239912 1 As dyz 27 0.206019 1 As dyy + 26 0.165113 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 6.087974D-01 + MO Center= 2.8D-17, -8.2D-17, -2.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.794773 1 As dzz 28 -0.677929 1 As dyz + 25 0.605431 1 As dxy 27 -0.573839 1 As dyy + 26 0.534877 1 As dxz 24 -0.220933 1 As dxx + 23 -0.177840 1 As dzz 22 0.151695 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 6.087974D-01 + MO Center= 2.2D-16, 1.6D-16, -1.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.423942 1 As dxz 28 1.036526 1 As dyz + 20 -0.318625 1 As dxz 22 -0.231936 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.427969D+00 + MO Center= -1.8D-17, 3.4D-17, -4.0D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.152946 1 As s 24 -1.763008 1 As dxx + 27 -1.763008 1 As dyy 29 -1.763008 1 As dzz + 4 0.982300 1 As s 3 -0.569590 1 As s + 2 0.200689 1 As s 18 -0.169485 1 As dxx + 21 -0.169485 1 As dyy 23 -0.169485 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 4 3 6 8 7 9 10 + overlap 1.000 1.000 0.627 0.777 0.713 1.000 0.722 0.924 0.798 0.883 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 13 11 14 15 18 17 16 21 19 + overlap 0.711 0.659 0.656 0.822 1.000 0.904 0.888 0.900 0.814 0.920 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 24 26 25 23 27 28 29 + overlap 0.780 0.999 0.846 0.829 0.727 0.724 0.787 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7508 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 2.91E-4 2.93E-4 2.94E-4 4.90E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.50E-2 6.62E-2 6.80E-2 6.78E-2 6.78E-2 6.78E-2 6.78E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.67 0.67 0.68 0.68 0.68 0.68 0.11 0.0 0.0 0.0 +dft:xcrho 42 63 78 0.24 0.26 0.26 0.25 0.25 0.26 3.32E-3 0.0 0.0 0.0 +dft:tabcd 42 63 78 0.16 0.16 0.17 0.16 0.16 0.17 2.15E-3 0.0 0.0 0.0 +dft:ebf 42 63 78 4.60E-2 4.77E-2 4.90E-2 4.63E-2 4.67E-2 4.74E-2 6.08E-4 0.0 0.0 0.0 +dft:excf 42 63 78 2.90E-2 3.17E-2 3.40E-2 3.17E-2 3.30E-2 3.44E-2 4.41E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 1.82E-3 1.82E-3 1.83E-3 1.40E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.75E-5 5.08E-5 8.46E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.45E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 4.80E-3 4.80E-3 4.81E-3 8.01E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.67 0.68 0.68 0.68 0.68 0.68 0.11 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.00E-3 1.00E-3 3.66E-3 3.76E-3 3.79E-3 4.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 7.50E-3 1.00E-2 1.00E-2 1.00E-2 1.01E-2 1.01E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.75 0.76 0.76 0.77 0.77 0.77 0.77 0.0 0.0 0.0 +dft:total 1 1 1 0.77 0.77 0.78 0.79 0.79 0.79 0.79 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 4.02D-05s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + Bc95 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + B95 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 46.5 + Time prior to 1st pass: 46.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.5283854530 -2.24D+03 1.31D-02 2.35D-02 46.6 + 3.08D-03 5.60D-03 + d= 0,ls=0.0,diis 2 -2235.5482555185 -1.99D-02 2.58D-03 2.04D-03 46.7 + 1.47D-03 8.88D-04 + d= 0,ls=0.0,diis 3 -2235.5494574622 -1.20D-03 1.36D-03 1.46D-04 46.8 + 1.02D-03 8.75D-05 + d= 0,ls=0.0,diis 4 -2235.5496549662 -1.98D-04 1.98D-04 1.97D-06 47.0 + 3.65D-04 7.63D-06 + d= 0,ls=0.0,diis 5 -2235.5496630409 -8.07D-06 2.62D-05 7.58D-08 47.1 + 5.90D-05 1.62D-07 + d= 0,ls=0.0,diis 6 -2235.5496632061 -1.65D-07 2.56D-06 1.22D-09 47.2 + 7.89D-07 6.31D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.549663206061 + One electron energy = -3112.671188931840 + Coulomb energy = 960.264449469626 + Exchange-Corr. energy = -83.142923743847 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000008942 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.031101D+01 + MO Center= 1.6D-18, -2.3D-17, 2.4D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.799013 1 As py 8 -0.543554 1 As pz + 6 0.227651 1 As px + + Vector 6 Occ=1.000000D+00 E=-8.129400D+00 + MO Center= -2.7D-16, -2.0D-17, -1.3D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.165432 1 As s 2 -0.485246 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.987252D+00 + MO Center= -1.3D-17, 4.5D-16, -6.7D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.916507 1 As px 10 0.559193 1 As py + 6 0.366622 1 As px 7 0.223689 1 As py + 11 0.160980 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.987252D+00 + MO Center= -2.7D-16, -1.3D-16, 2.6D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.925967 1 As py 9 -0.566648 1 As px + 7 0.370406 1 As py 6 -0.226671 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.987252D+00 + MO Center= 1.1D-16, -1.4D-16, -3.0D-18, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.073588 1 As pz 8 0.429457 1 As pz + + Vector 10 Occ=1.000000D+00 E=-2.195989D+00 + MO Center= 2.8D-16, 1.1D-17, -9.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.864585 1 As dxx 21 -0.758074 1 As dyy + 22 0.346568 1 As dyz 20 -0.295035 1 As dxz + 19 -0.292812 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-2.195989D+00 + MO Center= -1.0D-16, -1.6D-16, 1.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.970467 1 As dzz 21 -0.543285 1 As dyy + 18 -0.427183 1 As dxx 22 0.302601 1 As dyz + + Vector 12 Occ=1.000000D+00 E=-2.195989D+00 + MO Center= -3.1D-17, -1.4D-16, -4.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.355868 1 As dyz 19 -0.880546 1 As dxy + 21 0.332135 1 As dyy 18 -0.170570 1 As dxx + 23 -0.161565 1 As dzz + + Vector 13 Occ=1.000000D+00 E=-2.195989D+00 + MO Center= -1.2D-16, 1.2D-16, -1.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.379479 1 As dxy 22 0.827877 1 As dyz + 20 -0.608390 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-2.195989D+00 + MO Center= 2.0D-17, 1.0D-16, 3.9D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.574704 1 As dxz 22 0.473828 1 As dyz + 19 0.417481 1 As dxy 18 0.164725 1 As dxx + + Vector 15 Occ=1.000000D+00 E=-8.360447D-01 + MO Center= 8.8D-16, -4.1D-16, -2.6D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.611755 1 As s 5 0.419540 1 As s + 3 -0.395536 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.854662D-01 + MO Center= 1.3D-16, 7.8D-16, -6.6D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.719624 1 As py 12 0.439715 1 As px + 10 -0.279005 1 As py 16 -0.235067 1 As py + 9 -0.170482 1 As px + + Vector 17 Occ=1.000000D+00 E=-3.854662D-01 + MO Center= 5.0D-16, -2.8D-17, -6.7D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.839924 1 As pz 11 -0.325647 1 As pz + 17 -0.274363 1 As pz + + Vector 18 Occ=1.000000D+00 E=-3.854662D-01 + MO Center= -8.9D-16, 5.5D-16, -5.8D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.716605 1 As px 13 -0.447418 1 As py + 9 -0.277835 1 As px 15 -0.234080 1 As px + 10 0.173468 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.836561D-01 + MO Center= 9.0D-14, 4.4D-15, 1.2D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.287556 1 As px 12 1.109281 1 As px + 9 -0.300532 1 As px + + Vector 20 Occ=0.000000D+00 E= 2.836561D-01 + MO Center= 4.8D-16, -1.2D-14, -2.2D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.138480 1 As pz 14 0.980846 1 As pz + 16 0.603980 1 As py 13 0.520353 1 As py + 11 -0.265736 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.836561D-01 + MO Center= 7.9D-15, -1.7D-13, 8.8D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.137112 1 As py 13 0.979667 1 As py + 17 -0.604499 1 As pz 14 -0.520800 1 As pz + 10 -0.265416 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.861690D-01 + MO Center= -9.8D-14, 1.7D-13, -6.5D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.211875 1 As s 4 -1.723335 1 As s + 24 -0.643667 1 As dxx 27 -0.643667 1 As dyy + 29 -0.643667 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 5.072828D-01 + MO Center= -2.2D-16, -4.4D-16, 3.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.986300 1 As dxx 27 -0.723178 1 As dyy + 29 -0.263122 1 As dzz 18 -0.231781 1 As dxx + 21 0.169947 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 5.072828D-01 + MO Center= 1.6D-16, -1.0D-15, -3.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986969 1 As dzz 27 -0.721349 1 As dyy + 24 -0.265620 1 As dxx 23 -0.231938 1 As dzz + 21 0.169517 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 5.072828D-01 + MO Center= -5.1D-16, 4.3D-17, 1.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.746744 1 As dxy 19 -0.410486 1 As dxy + 26 0.278708 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 5.072828D-01 + MO Center= -4.1D-16, 9.2D-18, -3.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.733500 1 As dxz 20 -0.407373 1 As dxz + 25 -0.272034 1 As dxy 28 0.225817 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 5.072828D-01 + MO Center= 5.2D-17, -1.4D-16, 8.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.754359 1 As dyz 22 -0.412275 1 As dyz + 26 -0.217517 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.392668D+00 + MO Center= 7.4D-17, -3.9D-17, -1.7D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.350448 1 As s 24 -1.806079 1 As dxx + 27 -1.806079 1 As dyy 29 -1.806079 1 As dzz + 4 0.851743 1 As s 3 -0.588200 1 As s + 2 0.187850 1 As s 18 -0.162504 1 As dxx + 21 -0.162504 1 As dyy 23 -0.162504 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.030085D+01 + MO Center= -7.0D-18, -2.9D-17, 1.8D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.768828 1 As py 6 -0.619017 1 As px + + Vector 6 Occ=1.000000D+00 E=-8.113289D+00 + MO Center= 3.1D-16, -9.5D-17, 3.3D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.163358 1 As s 2 -0.485361 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.965333D+00 + MO Center= 1.0D-16, 1.4D-16, 1.4D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.001906 1 As pz 8 0.400871 1 As pz + 9 -0.385471 1 As px 10 -0.160185 1 As py + 6 -0.154230 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.965333D+00 + MO Center= -1.4D-16, 1.6D-16, -1.4D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.787299 1 As px 10 -0.723294 1 As py + 6 0.315005 1 As px 7 -0.289396 1 As py + 11 0.187263 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.965333D+00 + MO Center= -3.6D-16, -2.8D-16, 7.5D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.793252 1 As py 9 0.640027 1 As px + 11 0.373067 1 As pz 7 0.317386 1 As py + 6 0.256080 1 As px + + Vector 10 Occ=1.000000D+00 E=-2.183757D+00 + MO Center= 2.6D-17, 5.9D-17, 2.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.005473 1 As dxy 22 -0.725051 1 As dyz + 23 0.582626 1 As dzz 21 -0.576787 1 As dyy + 20 0.302797 1 As dxz + + Vector 11 Occ=1.000000D+00 E=-2.183757D+00 + MO Center= -6.7D-18, 6.0D-17, 6.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.262074 1 As dxz 21 0.612483 1 As dyy + 18 -0.456188 1 As dxx 19 0.347034 1 As dxy + 22 -0.209994 1 As dyz 23 -0.156295 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-2.183757D+00 + MO Center= -1.7D-16, 2.4D-17, -6.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.857865 1 As dxx 20 0.857419 1 As dxz + 23 -0.504649 1 As dzz 21 -0.353216 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-2.183757D+00 + MO Center= 1.5D-17, 8.2D-17, -1.4D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.192622 1 As dxy 20 -0.699853 1 As dxz + 23 -0.580750 1 As dzz 21 0.366960 1 As dyy + 18 0.213791 1 As dxx 22 -0.159019 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-2.183757D+00 + MO Center= -1.2D-17, -1.1D-16, 1.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.541861 1 As dyz 19 0.642201 1 As dxy + 20 0.251449 1 As dxz 23 0.187290 1 As dzz + 21 -0.153820 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-6.061980D-01 + MO Center= -2.0D-16, -1.4D-15, 1.3D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.590335 1 As s 5 0.487429 1 As s + 3 -0.412693 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.630704D-03 + MO Center= -2.1D-16, -4.3D-16, -9.3D-16, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.532865 1 As pz 14 -0.462147 1 As pz + 16 -0.245535 1 As py 13 0.212949 1 As py + 11 0.209233 1 As pz 15 0.153778 1 As px + + Vector 17 Occ=0.000000D+00 E=-1.630704D-03 + MO Center= 1.7D-16, -3.0D-16, 9.9D-17, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.519260 1 As py 13 -0.450347 1 As py + 15 0.268464 1 As px 12 -0.232835 1 As px + 10 0.203891 1 As py 17 0.161791 1 As pz + + Vector 18 Occ=0.000000D+00 E=-1.630704D-03 + MO Center= 8.8D-16, -9.5D-16, -8.9D-17, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.521689 1 As px 12 -0.452454 1 As px + 17 -0.240330 1 As pz 14 0.208435 1 As pz + 9 0.204845 1 As px 16 -0.194838 1 As py + 13 0.168981 1 As py + + Vector 19 Occ=0.000000D+00 E= 3.088349D-01 + MO Center= 5.7D-16, -1.4D-14, 5.4D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.263009 1 As s 4 -1.717095 1 As s + 24 -0.675008 1 As dxx 27 -0.675008 1 As dyy + 29 -0.675008 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.471993D-01 + MO Center= -1.4D-15, 4.3D-16, 5.2D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.287963 1 As px 15 1.164648 1 As px + 9 -0.375529 1 As px + + Vector 21 Occ=0.000000D+00 E= 3.471993D-01 + MO Center= 9.6D-17, 3.7D-15, 4.4D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.919497 1 As pz 13 0.902416 1 As py + 17 0.831460 1 As pz 16 0.816015 1 As py + 11 -0.268096 1 As pz 10 -0.263116 1 As py + + Vector 22 Occ=0.000000D+00 E= 3.471993D-01 + MO Center= -2.4D-16, 9.8D-15, -9.7D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.925871 1 As py 14 -0.904336 1 As pz + 16 0.837224 1 As py 17 -0.817751 1 As pz + 10 -0.269954 1 As py 11 0.263675 1 As pz + + Vector 23 Occ=0.000000D+00 E= 6.070005D-01 + MO Center= 1.5D-17, 3.3D-16, -4.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.642471 1 As dyz 26 -0.462977 1 As dxz + 22 -0.371385 1 As dyz 24 0.239099 1 As dxx + 27 -0.218741 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 6.070005D-01 + MO Center= 9.7D-18, 3.9D-16, -4.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.011477 1 As dzz 27 -0.510989 1 As dyy + 24 -0.500487 1 As dxx 23 -0.228709 1 As dzz + 25 -0.168264 1 As dxy 26 0.168796 1 As dxz + + Vector 25 Occ=0.000000D+00 E= 6.070005D-01 + MO Center= -3.7D-16, 1.2D-15, 2.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.685877 1 As dxy 19 -0.381200 1 As dxy + 28 0.270350 1 As dyz 26 0.240516 1 As dxz + 24 -0.225551 1 As dxx 27 0.150629 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 6.070005D-01 + MO Center= 6.5D-16, 1.5D-16, -8.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.597186 1 As dxz 24 0.396776 1 As dxx + 20 -0.361145 1 As dxz 27 -0.294049 1 As dyy + 28 0.248205 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 6.070005D-01 + MO Center= 1.8D-16, 1.4D-15, 2.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 -0.791019 1 As dyy 24 0.726542 1 As dxx + 28 -0.542001 1 As dyz 26 -0.528942 1 As dxz + 25 0.492405 1 As dxy 21 0.178860 1 As dyy + 18 -0.164281 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.419728D+00 + MO Center= 5.3D-17, -6.0D-17, 3.1D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.293027 1 As s 24 -1.796656 1 As dxx + 27 -1.796656 1 As dyy 29 -1.796656 1 As dzz + 4 0.881128 1 As s 3 -0.572725 1 As s + 2 0.190584 1 As s 18 -0.167760 1 As dxx + 21 -0.167760 1 As dyy 23 -0.167760 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 3 4 6 9 8 7 11 + overlap 1.000 1.000 0.773 0.630 0.839 1.000 0.925 0.945 0.969 0.752 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 10 14 11 15 17 16 18 20 21 + overlap 0.672 0.834 0.677 0.611 1.000 0.895 0.854 0.899 0.957 0.918 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 27 24 25 26 23 28 29 + overlap 0.926 1.000 0.813 0.958 0.959 0.912 0.950 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 2.92E-4 2.93E-4 2.95E-4 4.92E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.50E-2 6.70E-2 6.74E-2 6.74E-2 6.74E-2 6.74E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.69 0.69 0.69 0.70 0.70 0.70 0.12 0.0 0.0 0.0 +dft:xcrho 54 63 72 0.25 0.25 0.26 0.25 0.25 0.26 3.62E-3 0.0 0.0 0.0 +dft:tabcd 54 63 72 0.16 0.16 0.16 0.16 0.16 0.16 2.29E-3 0.0 0.0 0.0 +dft:ebf 54 63 72 4.70E-2 4.80E-2 4.90E-2 4.54E-2 4.62E-2 4.78E-2 6.64E-4 0.0 0.0 0.0 +dft:excf 54 63 72 4.70E-2 4.77E-2 5.00E-2 4.59E-2 4.82E-2 5.05E-2 7.01E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.75E-3 3.00E-3 1.79E-3 1.79E-3 1.80E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.70E-5 4.93E-5 5.29E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.46E-3 1.47E-3 1.47E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 5.00E-3 4.80E-3 4.80E-3 4.80E-3 8.00E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.69 0.69 0.69 0.70 0.70 0.70 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.25E-3 6.00E-3 3.70E-3 3.79E-3 3.83E-3 4.21E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 7.75E-3 1.00E-2 9.86E-3 9.88E-3 9.89E-3 9.89E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.76 0.77 0.78 0.79 0.79 0.79 0.79 0.0 0.0 0.0 +dft:total 1 1 1 0.78 0.79 0.79 0.80 0.80 0.80 0.80 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cpw6b95 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F T F F F 1.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + PW6B95 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 47.3 + Time prior to 1st pass: 47.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.5593681828 -2.24D+03 1.31D-02 2.36D-02 47.4 + 3.03D-03 5.58D-03 + d= 0,ls=0.0,diis 2 -2235.5793226644 -2.00D-02 2.59D-03 2.05D-03 47.5 + 1.50D-03 9.01D-04 + d= 0,ls=0.0,diis 3 -2235.5805361359 -1.21D-03 1.37D-03 1.47D-04 47.6 + 1.03D-03 8.84D-05 + d= 0,ls=0.0,diis 4 -2235.5807355168 -1.99D-04 1.97D-04 1.96D-06 47.8 + 3.60D-04 7.45D-06 + d= 0,ls=0.0,diis 5 -2235.5807433955 -7.88D-06 2.57D-05 7.45D-08 47.9 + 5.72D-05 1.54D-07 + d= 0,ls=0.0,diis 6 -2235.5807435529 -1.57D-07 2.54D-06 1.20D-09 48.0 + 7.80D-07 6.15D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.580743552872 + One electron energy = -3112.676840756501 + Coulomb energy = 960.270359198754 + Exchange-Corr. energy = -83.174261995125 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000008917 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.031157D+01 + MO Center= 1.1D-14, -8.0D-15, -8.7D-15, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.647709 1 As px 8 -0.587239 1 As pz + 7 -0.470451 1 As py + + Vector 6 Occ=1.000000D+00 E=-8.129318D+00 + MO Center= -1.7D-16, -2.2D-13, 8.8D-13, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.165375 1 As s 2 -0.485250 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.987316D+00 + MO Center= -6.3D-15, 2.8D-13, -3.8D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.960825 1 As pz 10 -0.505304 1 As py + 8 0.384347 1 As pz 7 -0.202130 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.987316D+00 + MO Center= -4.7D-15, -2.4D-13, 2.0D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.960664 1 As py 11 0.504960 1 As pz + 7 0.384283 1 As py 8 0.201993 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.987316D+00 + MO Center= 1.1D-14, -7.3D-14, 2.9D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085254 1 As px 6 0.434121 1 As px + + Vector 10 Occ=1.000000D+00 E=-2.196331D+00 + MO Center= -2.3D-16, -1.1D-14, -5.8D-15, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.901668 1 As dxx 21 -0.743327 1 As dyy + 22 -0.420699 1 As dyz 23 -0.158340 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-2.196331D+00 + MO Center= 1.9D-15, -1.7D-14, -5.7D-15, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.625914 1 As dxy 20 0.560598 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.196331D+00 + MO Center= -1.7D-15, 5.4D-14, -1.9D-13, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.481908 1 As dyz 21 -0.453125 1 As dyy + 23 0.409442 1 As dzz + + Vector 13 Occ=1.000000D+00 E=-2.196331D+00 + MO Center= -1.0D-15, 6.4D-14, -1.9D-13, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.622246 1 As dxz 19 -0.560575 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.196331D+00 + MO Center= 9.2D-16, 6.4D-14, -2.5D-13, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.890745 1 As dzz 22 -0.758572 1 As dyz + 21 -0.477095 1 As dyy 18 -0.413649 1 As dxx + + Vector 15 Occ=1.000000D+00 E=-8.364017D-01 + MO Center= 5.2D-16, -7.5D-12, 2.3D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.612117 1 As s 5 0.419236 1 As s + 3 -0.395577 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.858278D-01 + MO Center= 8.2D-16, 8.8D-12, -1.6D-11, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.767015 1 As pz 13 -0.362892 1 As py + 11 -0.297341 1 As pz 17 -0.250101 1 As pz + + Vector 17 Occ=1.000000D+00 E=-3.858278D-01 + MO Center= -7.9D-15, -6.7D-12, 6.8D-12, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.767013 1 As py 14 0.362891 1 As pz + 10 -0.297341 1 As py 16 -0.250100 1 As py + + Vector 18 Occ=1.000000D+00 E=-3.858278D-01 + MO Center= 7.2D-15, -3.3D-12, 8.6D-12, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.848528 1 As px 9 -0.328940 1 As px + 15 -0.276680 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.833270D-01 + MO Center= 8.7D-15, 4.1D-13, -1.1D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.289102 1 As px 12 1.110289 1 As px + 9 -0.300775 1 As px + + Vector 20 Occ=0.000000D+00 E= 2.833270D-01 + MO Center= -1.2D-13, -3.6D-10, -3.9D-11, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.282161 1 As py 13 1.104310 1 As py + 10 -0.299156 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.833270D-01 + MO Center= 8.0D-14, 3.6D-10, -3.5D-09, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.282161 1 As pz 14 1.104310 1 As pz + 11 -0.299156 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.857633D-01 + MO Center= 3.3D-14, 2.1D-12, 3.5D-09, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.211390 1 As s 4 -1.723405 1 As s + 24 -0.643354 1 As dxx 27 -0.643354 1 As dyy + 29 -0.643354 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 5.067696D-01 + MO Center= 9.8D-15, 1.1D-12, -9.4D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.015668 1 As dzz 24 -0.586515 1 As dxx + 27 -0.429153 1 As dyy 23 -0.238681 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 5.067696D-01 + MO Center= -1.1D-14, 4.1D-12, -9.6D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.911044 1 As dyy 24 -0.809653 1 As dxx + 28 -0.371961 1 As dyz 21 -0.214095 1 As dyy + 18 0.190268 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 5.067696D-01 + MO Center= -3.2D-13, 6.3D-13, -5.9D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.723423 1 As dyz 22 -0.405003 1 As dyz + 24 -0.208868 1 As dxx 27 0.170489 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 5.067696D-01 + MO Center= 3.4D-13, 2.6D-12, -7.7D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.673525 1 As dxz 25 -0.563790 1 As dxy + 20 -0.393277 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 5.067696D-01 + MO Center= -1.1D-14, 3.7D-13, 1.2D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.676684 1 As dxy 26 0.564521 1 As dxz + 19 -0.394019 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.391900D+00 + MO Center= -2.4D-17, -7.9D-13, 7.4D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.350905 1 As s 24 -1.806167 1 As dxx + 27 -1.806167 1 As dyy 29 -1.806167 1 As dzz + 4 0.851377 1 As s 3 -0.588297 1 As s + 2 0.187807 1 As s 18 -0.162453 1 As dxx + 21 -0.162453 1 As dyy 23 -0.162453 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.030140D+01 + MO Center= 2.1D-16, -2.9D-15, -1.8D-16, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.928055 1 As py 8 0.345159 1 As pz + + Vector 6 Occ=1.000000D+00 E=-8.113206D+00 + MO Center= 5.2D-17, -1.1D-13, 5.9D-13, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.163293 1 As s 2 -0.485363 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.965403D+00 + MO Center= -4.5D-15, -5.3D-14, 2.4D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.076917 1 As px 6 0.430880 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.965403D+00 + MO Center= 1.6D-14, -1.7D-13, 1.9D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.968761 1 As py 11 0.471180 1 As pz + 7 0.387607 1 As py 8 0.188522 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.965403D+00 + MO Center= -1.2D-14, 1.4D-13, -1.6D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.977220 1 As pz 10 -0.471526 1 As py + 8 0.390991 1 As pz 7 -0.188660 1 As py + + Vector 10 Occ=1.000000D+00 E=-2.184101D+00 + MO Center= 9.2D-17, -4.1D-14, -1.8D-14, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.427748 1 As dxy 20 0.595822 1 As dxz + 18 0.398255 1 As dxx 21 -0.307516 1 As dyy + 22 -0.237501 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-2.184101D+00 + MO Center= -8.9D-17, -4.1D-14, -2.0D-14, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.808677 1 As dxx 19 -0.701154 1 As dxy + 21 -0.624358 1 As dyy 22 -0.487804 1 As dyz + 20 -0.295981 1 As dxz 23 -0.184319 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-2.184101D+00 + MO Center= -1.4D-15, 1.1D-13, -2.6D-13, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.590594 1 As dxz 19 -0.665273 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-2.184101D+00 + MO Center= 5.1D-16, 7.0D-14, -2.8D-13, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.189960 1 As dyz 21 -0.629954 1 As dyy + 23 0.617507 1 As dzz + + Vector 14 Occ=1.000000D+00 E=-2.184101D+00 + MO Center= 7.5D-16, 1.3D-13, -3.5D-13, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.123532 1 As dyz 23 -0.753223 1 As dzz + 18 0.422107 1 As dxx 21 0.331116 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-6.066946D-01 + MO Center= -2.0D-16, 1.3D-11, -3.2D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.589159 1 As s 5 0.490458 1 As s + 3 -0.412971 1 As s + + Vector 16 Occ=0.000000D+00 E=-2.829830D-03 + MO Center= -9.3D-14, -7.4D-14, 3.2D-12, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.608673 1 As px 12 -0.523194 1 As px + 9 0.237300 1 As px + + Vector 17 Occ=0.000000D+00 E=-2.829830D-03 + MO Center= 5.1D-14, -1.8D-12, 2.7D-12, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.580204 1 As py 13 -0.498723 1 As py + 10 0.226201 1 As py 17 0.183973 1 As pz + 14 -0.158137 1 As pz + + Vector 18 Occ=0.000000D+00 E=-2.829830D-03 + MO Center= 4.2D-14, -1.5D-11, 5.0D-11, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.580437 1 As pz 14 -0.498923 1 As pz + 11 0.226292 1 As pz 16 -0.184032 1 As py + 13 0.158187 1 As py + + Vector 19 Occ=0.000000D+00 E= 3.065722D-01 + MO Center= -1.7D-15, 1.6D-11, 1.0D-11, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.263677 1 As s 4 -1.717295 1 As s + 24 -0.675580 1 As dxx 27 -0.675580 1 As dyy + 29 -0.675580 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.460769D-01 + MO Center= 1.5D-13, 1.1D-13, 2.3D-13, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.295660 1 As px 15 1.169406 1 As px + 9 -0.377951 1 As px + + Vector 21 Occ=0.000000D+00 E= 3.460769D-01 + MO Center= -1.2D-13, -1.8D-11, -5.9D-12, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.227146 1 As py 16 1.107568 1 As py + 14 0.415754 1 As pz 17 0.375241 1 As pz + 10 -0.357965 1 As py + + Vector 22 Occ=0.000000D+00 E= 3.460769D-01 + MO Center= -2.3D-14, 5.5D-12, -1.6D-11, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.227166 1 As pz 17 1.107586 1 As pz + 13 -0.415772 1 As py 16 -0.375258 1 As py + 11 -0.357971 1 As pz + + Vector 23 Occ=0.000000D+00 E= 6.063235D-01 + MO Center= -2.7D-14, -1.2D-12, -4.6D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.618794 1 As dxy 26 0.630051 1 As dxz + 19 -0.366050 1 As dxy 24 0.176602 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 6.063235D-01 + MO Center= 2.2D-14, -1.1D-12, -4.5D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.907673 1 As dxx 27 -0.724760 1 As dyy + 28 -0.502249 1 As dyz 25 -0.315188 1 As dxy + 18 -0.205248 1 As dxx 29 -0.182913 1 As dzz + 21 0.163886 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 6.063235D-01 + MO Center= -6.3D-13, 1.1D-12, -3.0D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.590491 1 As dxz 25 -0.618825 1 As dxy + 20 -0.359650 1 As dxz 29 0.263553 1 As dzz + 27 -0.162791 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 6.063235D-01 + MO Center= 6.3D-13, 1.7D-13, -4.3D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.967342 1 As dzz 27 -0.617954 1 As dyy + 26 -0.435138 1 As dxz 24 -0.349388 1 As dxx + 23 -0.218740 1 As dzz 28 -0.185027 1 As dyz + 25 0.168845 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 6.063235D-01 + MO Center= 6.8D-15, 9.4D-13, -3.1D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.682010 1 As dyz 22 -0.380345 1 As dyz + 27 -0.300328 1 As dyy 24 0.237781 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.418935D+00 + MO Center= 2.3D-17, 4.7D-13, -1.4D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.291922 1 As s 24 -1.796463 1 As dxx + 27 -1.796463 1 As dyy 29 -1.796463 1 As dzz + 4 0.881631 1 As s 3 -0.572481 1 As s + 2 0.190619 1 As s 18 -0.167820 1 As dxx + 21 -0.167820 1 As dyy 23 -0.167820 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 5 6 9 8 7 11 + overlap 1.000 1.000 0.718 0.801 0.696 1.000 0.999 0.989 0.989 0.883 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 13 12 14 15 18 17 16 20 21 + overlap 0.885 0.957 0.995 0.964 1.000 0.955 0.955 0.964 0.964 0.940 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 26 24 27 25 23 28 29 + overlap 0.940 1.000 0.934 0.819 0.862 0.959 0.980 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.86E-4 2.88E-4 2.91E-4 4.84E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.52E-2 6.80E-2 6.79E-2 6.79E-2 6.79E-2 6.79E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.68 0.68 0.69 0.69 0.69 0.69 0.12 0.0 0.0 0.0 +dft:xcrho 42 63 96 0.24 0.25 0.26 0.24 0.25 0.26 2.69E-3 0.0 0.0 0.0 +dft:tabcd 42 63 96 0.15 0.16 0.16 0.15 0.16 0.16 1.69E-3 0.0 0.0 0.0 +dft:ebf 42 63 96 4.20E-2 4.57E-2 4.90E-2 4.39E-2 4.59E-2 4.75E-2 4.95E-4 0.0 0.0 0.0 +dft:excf 42 63 96 4.50E-2 4.80E-2 5.00E-2 4.61E-2 4.83E-2 5.09E-2 5.31E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 1.81E-3 1.81E-3 1.82E-3 1.40E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.76E-5 5.10E-5 8.50E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.75E-3 3.00E-3 1.47E-3 1.47E-3 1.47E-3 1.23E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.75E-3 5.00E-3 4.81E-3 4.81E-3 4.81E-3 8.01E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.68 0.68 0.69 0.69 0.69 0.69 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.50E-3 5.00E-3 3.68E-3 3.77E-3 3.81E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.50E-3 9.00E-3 9.50E-3 9.51E-3 9.52E-3 9.52E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.76 0.77 0.77 0.78 0.78 0.78 0.78 0.0 0.0 0.0 +dft:total 1 1 1 0.78 0.78 0.79 0.80 0.80 0.80 0.80 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cpwb6k uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F T F F F 1.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + PWB6K Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 48.1 + Time prior to 1st pass: 48.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.4870966612 -2.24D+03 1.30D-02 2.34D-02 48.2 + 3.11D-03 5.61D-03 + d= 0,ls=0.0,diis 2 -2235.5068224524 -1.97D-02 2.58D-03 2.04D-03 48.3 + 1.45D-03 8.73D-04 + d= 0,ls=0.0,diis 3 -2235.5080155308 -1.19D-03 1.36D-03 1.46D-04 48.4 + 1.01D-03 8.68D-05 + d= 0,ls=0.0,diis 4 -2235.5082117258 -1.96D-04 1.99D-04 1.97D-06 48.6 + 3.68D-04 7.75D-06 + d= 0,ls=0.0,diis 5 -2235.5082199274 -8.20D-06 2.67D-05 7.70D-08 48.7 + 6.01D-05 1.67D-07 + d= 0,ls=0.0,diis 6 -2235.5082200980 -1.71D-07 2.57D-06 1.23D-09 48.8 + 7.76D-07 6.32D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.508220098012 + One electron energy = -3112.658579957700 + Coulomb energy = 960.251352665168 + Exchange-Corr. energy = -83.100992805480 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000008977 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.031036D+01 + MO Center= -6.2D-18, 1.1D-17, 8.9D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.972961 1 As pz + + Vector 6 Occ=1.000000D+00 E=-8.130032D+00 + MO Center= 1.7D-16, 4.1D-17, -1.1D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.165618 1 As s 2 -0.485230 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.987504D+00 + MO Center= 4.4D-17, 1.8D-16, -2.0D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.879387 1 As px 11 0.553334 1 As pz + 6 0.351777 1 As px 10 0.314796 1 As py + 8 0.221347 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.987504D+00 + MO Center= -3.4D-16, 3.3D-16, 2.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 -0.666204 1 As pz 9 0.628032 1 As px + 10 -0.583392 1 As py 8 -0.266498 1 As pz + 6 0.251228 1 As px 7 -0.233371 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.987504D+00 + MO Center= -4.1D-17, -6.5D-16, 1.8D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.859741 1 As py 11 -0.654669 1 As pz + 7 0.343918 1 As py 8 -0.261884 1 As pz + + Vector 10 Occ=1.000000D+00 E=-2.195523D+00 + MO Center= 4.0D-17, 5.6D-16, -2.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.917900 1 As dyy 18 -0.683513 1 As dxx + 22 -0.478500 1 As dyz 23 -0.234386 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-2.195523D+00 + MO Center= 3.1D-17, -1.8D-16, -1.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.603165 1 As dyz 18 -0.300719 1 As dxx + 20 -0.301243 1 As dxz 21 0.213919 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-2.195523D+00 + MO Center= -1.8D-16, -1.1D-16, -1.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.963326 1 As dxy 23 -0.781039 1 As dzz + 18 0.517367 1 As dxx 20 -0.301124 1 As dxz + 21 0.263672 1 As dyy 22 0.216423 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.195523D+00 + MO Center= 1.7D-16, -1.7D-16, 3.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.416564 1 As dxy 23 0.542081 1 As dzz + 18 -0.398278 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-2.195523D+00 + MO Center= -2.9D-17, -1.4D-17, -6.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.666051 1 As dxz 22 0.331382 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-8.356360D-01 + MO Center= -1.3D-16, 4.1D-16, -1.1D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.611192 1 As s 5 0.419965 1 As s + 3 -0.395456 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.849752D-01 + MO Center= 7.4D-16, 1.3D-16, -2.4D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.836331 1 As pz 11 -0.324310 1 As pz + 17 -0.273878 1 As pz + + Vector 17 Occ=1.000000D+00 E=-3.849752D-01 + MO Center= -1.0D-16, 2.0D-15, -8.6D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.826418 1 As px 9 -0.320467 1 As px + 15 -0.270632 1 As px + + Vector 18 Occ=1.000000D+00 E=-3.849752D-01 + MO Center= 5.0D-16, -8.9D-16, -9.7D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.834110 1 As py 10 -0.323449 1 As py + 16 -0.273151 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.842102D-01 + MO Center= 1.5D-14, 7.9D-14, 2.6D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.205471 1 As py 13 1.038992 1 As py + 17 0.393703 1 As pz 14 0.339331 1 As pz + 10 -0.281525 1 As py 15 0.230450 1 As px + 12 0.198624 1 As px + + Vector 20 Occ=0.000000D+00 E= 2.842102D-01 + MO Center= 1.5D-14, -2.8D-15, -4.7D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.267429 1 As px 12 1.092393 1 As px + 9 -0.295994 1 As px 16 -0.232278 1 As py + 13 -0.200199 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.842102D-01 + MO Center= 1.8D-15, 1.5D-14, -4.6D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.226918 1 As pz 14 1.057476 1 As pz + 16 -0.392627 1 As py 13 -0.338404 1 As py + 11 -0.286533 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.868676D-01 + MO Center= -3.1D-14, -9.0D-14, 2.0D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.212752 1 As s 4 -1.723178 1 As s + 24 -0.644221 1 As dxx 27 -0.644221 1 As dyy + 29 -0.644221 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 5.081653D-01 + MO Center= -9.4D-17, -7.6D-17, -8.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.011424 1 As dxx 29 -0.629280 1 As dzz + 27 -0.382144 1 As dyy 18 -0.237694 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.081653D-01 + MO Center= 5.1D-17, 2.8D-16, 1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.947196 1 As dyy 29 -0.804550 1 As dzz + 21 -0.222600 1 As dyy 23 0.189077 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 5.081653D-01 + MO Center= -1.3D-15, -1.6D-15, 6.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.608519 1 As dxy 26 -0.659785 1 As dxz + 19 -0.378017 1 As dxy 28 0.327694 1 As dyz + 20 0.155056 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 5.081653D-01 + MO Center= 3.8D-17, -2.4D-16, 7.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.661068 1 As dyz 25 -0.487768 1 As dxy + 22 -0.390367 1 As dyz 26 -0.364105 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 5.081653D-01 + MO Center= -1.6D-18, 2.4D-16, 5.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.600668 1 As dxz 25 0.552061 1 As dxy + 28 0.512954 1 As dyz 20 -0.376172 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.394126D+00 + MO Center= 6.5D-17, -3.9D-17, -1.1D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.349641 1 As s 24 -1.805928 1 As dxx + 27 -1.805928 1 As dyy 29 -1.805928 1 As dzz + 4 0.852392 1 As s 3 -0.587996 1 As s + 2 0.187923 1 As s 18 -0.162607 1 As dxx + 21 -0.162607 1 As dyy 23 -0.162607 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.030022D+01 + MO Center= -4.6D-17, -2.5D-17, -1.6D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.882907 1 As px 7 0.447767 1 As py + + Vector 6 Occ=1.000000D+00 E=-8.113924D+00 + MO Center= 9.1D-18, 1.0D-16, -2.1D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.163535 1 As s 2 -0.485349 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.965590D+00 + MO Center= -1.9D-16, 2.6D-16, -6.3D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.973498 1 As pz 9 -0.479208 1 As px + 8 0.389508 1 As pz 6 -0.191737 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.965590D+00 + MO Center= -1.6D-16, 6.2D-16, 1.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.972693 1 As px 11 0.479931 1 As pz + 6 0.389186 1 As px 8 0.192026 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.965590D+00 + MO Center= -2.8D-16, -6.0D-16, 1.9D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084310 1 As py 7 0.433845 1 As py + + Vector 10 Occ=1.000000D+00 E=-2.183327D+00 + MO Center= 4.3D-16, 1.2D-16, -4.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.940920 1 As dxx 21 -0.648582 1 As dyy + 22 0.305045 1 As dyz 23 -0.292338 1 As dzz + 19 -0.257083 1 As dxy 20 -0.175174 1 As dxz + + Vector 11 Occ=1.000000D+00 E=-2.183327D+00 + MO Center= 6.2D-17, 1.0D-16, -8.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.039615 1 As dyz 23 0.696299 1 As dzz + 19 -0.652406 1 As dxy 21 -0.391353 1 As dyy + 18 -0.304946 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-2.183327D+00 + MO Center= -1.9D-17, -1.6D-17, 7.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.113645 1 As dyz 20 0.943892 1 As dxz + 19 0.522490 1 As dxy 23 -0.410399 1 As dzz + 21 0.331015 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-2.183327D+00 + MO Center= 1.7D-17, -3.2D-16, -1.3D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.224067 1 As dxy 21 -0.547357 1 As dyy + 20 0.514204 1 As dxz 23 0.501597 1 As dzz + 22 -0.321560 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-2.183327D+00 + MO Center= 2.5D-17, -1.0D-16, 1.5D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.335056 1 As dxz 19 -0.842420 1 As dxy + 22 -0.674741 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-6.053761D-01 + MO Center= 4.2D-16, -2.2D-16, 2.8D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.590849 1 As s 5 0.485781 1 As s + 3 -0.412566 1 As s + + Vector 16 Occ=0.000000D+00 E=-4.226685D-04 + MO Center= 3.0D-17, 7.1D-16, -2.7D-16, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.549766 1 As py 13 -0.478601 1 As py + 17 -0.250529 1 As pz 14 0.218099 1 As pz + 10 0.216512 1 As py + + Vector 17 Occ=0.000000D+00 E=-4.226685D-04 + MO Center= -2.9D-16, 3.9D-16, 1.2D-16, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.454815 1 As px 12 -0.395941 1 As px + 17 -0.375407 1 As pz 14 0.326812 1 As pz + 9 0.179118 1 As px + + Vector 18 Occ=0.000000D+00 E=-4.226685D-04 + MO Center= -2.9D-16, -8.9D-17, -2.1D-16, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.403694 1 As pz 15 0.397681 1 As px + 14 -0.351438 1 As pz 12 -0.346203 1 As px + 16 0.213413 1 As py 13 -0.185787 1 As py + 11 0.158985 1 As pz 9 0.156617 1 As px + + Vector 19 Occ=0.000000D+00 E= 3.107493D-01 + MO Center= -9.9D-16, 2.0D-15, -2.2D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.263069 1 As s 4 -1.716841 1 As s + 24 -0.674948 1 As dxx 27 -0.674948 1 As dyy + 29 -0.674948 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.483230D-01 + MO Center= 1.7D-15, -9.4D-17, -4.3D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.284491 1 As px 15 1.162429 1 As px + 9 -0.374432 1 As px 13 -0.156688 1 As py + + Vector 21 Occ=0.000000D+00 E= 3.483230D-01 + MO Center= -2.2D-16, -2.3D-15, 2.1D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.943839 1 As py 14 -0.879639 1 As pz + 16 0.854148 1 As py 17 -0.796049 1 As pz + 10 -0.275131 1 As py 11 0.256417 1 As pz + + Vector 22 Occ=0.000000D+00 E= 3.483230D-01 + MO Center= 7.2D-17, 2.8D-16, 2.0D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.949054 1 As pz 13 0.871487 1 As py + 17 0.858868 1 As pz 16 0.788672 1 As py + 11 -0.276651 1 As pz 10 -0.254040 1 As py + + Vector 23 Occ=0.000000D+00 E= 6.080773D-01 + MO Center= -1.2D-17, -9.5D-17, -3.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.611656 1 As dyz 25 -0.446206 1 As dxy + 22 -0.364383 1 As dyz 27 0.306237 1 As dyy + 24 -0.205633 1 As dxx 26 -0.206307 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 6.080773D-01 + MO Center= -3.0D-16, -5.3D-16, 2.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.963377 1 As dyy 28 -0.566752 1 As dyz + 24 -0.496345 1 As dxx 29 -0.467032 1 As dzz + 21 -0.217812 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 6.080773D-01 + MO Center= -4.1D-16, -1.8D-17, 3.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.902040 1 As dzz 24 0.862340 1 As dxx + 23 0.203944 1 As dzz 18 -0.194968 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 6.080773D-01 + MO Center= 3.2D-17, -1.9D-16, -3.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.684181 1 As dxy 28 0.416003 1 As dyz + 19 -0.380780 1 As dxy 26 0.247520 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 6.080773D-01 + MO Center= -2.7D-16, -1.1D-17, -1.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.736123 1 As dxz 20 -0.392524 1 As dxz + 25 -0.286412 1 As dxy 28 0.168351 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.420860D+00 + MO Center= 4.9D-17, 3.9D-17, 1.0D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.293253 1 As s 24 -1.796687 1 As dxx + 27 -1.796687 1 As dyy 29 -1.796687 1 As dzz + 4 0.881120 1 As s 3 -0.572776 1 As s + 2 0.190588 1 As s 18 -0.167759 1 As dxx + 21 -0.167759 1 As dyy 23 -0.167759 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 7 9 10 + overlap 1.000 1.000 0.822 0.758 0.860 1.000 0.941 0.819 0.799 0.835 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 11 13 12 15 17 18 16 22 20 + overlap 0.625 0.685 0.825 0.736 1.000 0.677 0.772 0.852 0.840 0.963 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 19 25 24 26 23 27 28 29 + overlap 0.841 1.000 0.910 0.872 0.857 0.952 0.865 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.86E-4 2.89E-4 2.90E-4 4.84E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.60E-2 6.80E-2 6.75E-2 6.75E-2 6.75E-2 6.75E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.69 0.69 0.70 0.70 0.70 0.70 0.12 0.0 0.0 0.0 +dft:xcrho 60 63 66 0.25 0.25 0.26 0.25 0.25 0.26 3.94E-3 0.0 0.0 0.0 +dft:tabcd 60 63 66 0.15 0.16 0.17 0.16 0.16 0.16 2.49E-3 0.0 0.0 0.0 +dft:ebf 60 63 66 4.40E-2 4.60E-2 4.90E-2 4.53E-2 4.63E-2 4.86E-2 7.36E-4 0.0 0.0 0.0 +dft:excf 60 63 66 4.40E-2 4.65E-2 5.00E-2 4.58E-2 4.86E-2 5.13E-2 7.77E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 1.78E-3 1.78E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.65E-5 4.79E-5 5.03E-5 8.38E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.44E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.75E-3 5.00E-3 5.09E-3 5.09E-3 5.09E-3 8.49E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.69 0.69 0.70 0.70 0.70 0.70 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.75E-3 2.00E-3 3.68E-3 3.76E-3 3.79E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.00E-3 9.00E-3 9.70E-3 9.72E-3 9.73E-3 9.73E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.77 0.78 0.78 0.79 0.79 0.79 0.79 0.0 0.0 0.0 +dft:total 1 1 1 0.79 0.79 0.80 0.80 0.80 0.80 0.80 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cvs98 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F T F F F 1.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VS98 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 48.9 + Time prior to 1st pass: 48.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.4159281746 -2.24D+03 1.26D-02 2.75D-02 49.0 + 5.75D-03 1.17D-02 + d= 0,ls=0.0,diis 2 -2235.4341304315 -1.82D-02 2.56D-03 1.65D-03 49.1 + 1.50D-03 9.97D-04 + d= 0,ls=0.0,diis 3 -2235.4351853446 -1.05D-03 9.41D-04 7.26D-05 49.2 + 7.78D-04 7.24D-05 + d= 0,ls=0.0,diis 4 -2235.4352979815 -1.13D-04 1.73D-04 1.74D-06 49.4 + 4.55D-04 8.25D-06 + d= 0,ls=0.0,diis 5 -2235.4353067128 -8.73D-06 2.28D-05 5.55D-08 49.5 + 5.68D-05 1.10D-07 + d= 0,ls=0.0,diis 6 -2235.4353068382 -1.25D-07 2.18D-06 7.22D-10 49.6 + 8.90D-07 3.17D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.435306838237 + One electron energy = -3112.115672669001 + Coulomb energy = 959.694995058574 + Exchange-Corr. energy = -83.014629227810 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000009740 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.030124D+01 + MO Center= 1.1D-17, -1.9D-17, 5.4D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.865097 1 As py 6 -0.373672 1 As px + 8 -0.313146 1 As pz + + Vector 6 Occ=1.000000D+00 E=-8.152314D+00 + MO Center= -4.6D-17, -1.5D-16, 1.2D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.176631 1 As s 2 -0.484293 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.992994D+00 + MO Center= -1.0D-16, 1.1D-17, 1.7D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.051949 1 As pz 8 0.420330 1 As pz + 10 -0.238925 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.992994D+00 + MO Center= 1.7D-16, 1.9D-16, 3.3D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.041098 1 As px 6 0.415994 1 As px + 10 -0.305307 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.992994D+00 + MO Center= 4.9D-16, 3.9D-16, 8.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.015060 1 As py 7 0.405590 1 As py + 9 0.282483 1 As px 11 0.265521 1 As pz + + Vector 10 Occ=1.000000D+00 E=-2.181971D+00 + MO Center= 8.2D-17, -1.8D-16, 5.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.911051 1 As dyy 18 -0.666312 1 As dxx + 22 -0.515735 1 As dyz 23 -0.244739 1 As dzz + 19 0.159970 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-2.181971D+00 + MO Center= -4.8D-17, -1.5D-17, 3.6D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.389096 1 As dyz 19 -0.528446 1 As dxy + 18 -0.460760 1 As dxx 20 0.324439 1 As dxz + 23 0.278269 1 As dzz 21 0.182491 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-2.181971D+00 + MO Center= 5.1D-17, -6.1D-17, 8.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.866555 1 As dxy 23 0.830933 1 As dzz + 18 -0.526046 1 As dxx 21 -0.304887 1 As dyy + 22 -0.226877 1 As dyz 20 -0.193712 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-2.181971D+00 + MO Center= -1.5D-16, -2.3D-17, -1.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.235089 1 As dxy 22 0.843222 1 As dyz + 20 -0.517291 1 As dxz 23 -0.389230 1 As dzz + 18 0.214729 1 As dxx 21 0.174502 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-2.181971D+00 + MO Center= -3.3D-17, -4.7D-17, -1.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.596548 1 As dxz 19 0.615604 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-8.305403D-01 + MO Center= -1.1D-15, 5.4D-16, -5.5D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.602917 1 As s 5 0.390325 1 As s + 3 -0.383332 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.847206D-01 + MO Center= -2.2D-15, -6.4D-17, -3.0D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.749229 1 As pz 13 0.344167 1 As py + 11 -0.289994 1 As pz 17 -0.258561 1 As pz + + Vector 17 Occ=1.000000D+00 E=-3.847206D-01 + MO Center= 2.1D-15, -8.2D-16, 2.1D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.725506 1 As px 13 -0.307130 1 As py + 14 0.284887 1 As pz 9 -0.280812 1 As px + 15 -0.250375 1 As px + + Vector 18 Occ=1.000000D+00 E=-3.847206D-01 + MO Center= 2.1D-15, 1.2D-15, -1.1D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.699334 1 As py 12 0.391709 1 As px + 10 -0.270682 1 As py 14 -0.243607 1 As pz + 16 -0.241343 1 As py 9 -0.151614 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.558351D-01 + MO Center= -1.4D-14, 6.8D-15, -2.1D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.044059 1 As pz 14 0.907744 1 As pz + 15 0.665628 1 As px 12 0.578722 1 As px + 16 -0.348735 1 As py 13 -0.303203 1 As py + 11 -0.245504 1 As pz 9 -0.156518 1 As px + + Vector 20 Occ=0.000000D+00 E= 2.558351D-01 + MO Center= 1.4D-15, 5.4D-17, -8.6D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.100731 1 As px 12 0.957016 1 As px + 17 -0.634358 1 As pz 14 -0.551534 1 As pz + 9 -0.258830 1 As px 16 0.201788 1 As py + 13 0.175442 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.558351D-01 + MO Center= 1.7D-16, 6.0D-15, 1.9D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.221639 1 As py 13 1.062138 1 As py + 17 0.402824 1 As pz 14 0.350230 1 As pz + 10 -0.287261 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.757002D-01 + MO Center= 1.2D-14, -1.3D-14, 2.0D-14, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.330907 1 As s 4 -1.687448 1 As s + 24 -0.709399 1 As dxx 27 -0.709399 1 As dyy + 29 -0.709399 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 5.044843D-01 + MO Center= -2.7D-17, -3.5D-16, 5.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.930271 1 As dzz 27 -0.615407 1 As dyy + 25 0.533527 1 As dxy 28 -0.328073 1 As dyz + 24 -0.314864 1 As dxx 26 -0.226374 1 As dxz + 23 -0.218469 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 5.044843D-01 + MO Center= -1.7D-16, -2.7D-16, -5.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.326268 1 As dxy 26 0.820468 1 As dxz + 24 0.472271 1 As dxx 19 -0.311466 1 As dxy + 29 -0.242689 1 As dzz 27 -0.229582 1 As dyy + 20 -0.192682 1 As dxz 28 0.169184 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 5.044843D-01 + MO Center= -1.2D-15, -8.5D-16, -3.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.289616 1 As dxz 25 -0.970688 1 As dxy + 27 -0.399068 1 As dyy 20 -0.302859 1 As dxz + 29 0.253608 1 As dzz 19 0.227960 1 As dxy + 28 0.187776 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.044843D-01 + MO Center= 5.0D-17, -1.6D-16, -1.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.696689 1 As dyz 22 -0.398458 1 As dyz + 26 -0.395751 1 As dxz 27 -0.160711 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 5.044843D-01 + MO Center= 1.3D-15, 1.6D-15, 2.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.836533 1 As dxx 26 -0.765458 1 As dxz + 27 -0.653329 1 As dyy 25 -0.379427 1 As dxy + 28 -0.282485 1 As dyz 18 -0.196455 1 As dxx + 29 -0.183204 1 As dzz 20 0.179763 1 As dxz + 21 0.153431 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.379438D+00 + MO Center= -1.5D-16, 1.8D-17, -4.6D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.242759 1 As s 24 -1.784897 1 As dxx + 27 -1.784897 1 As dyy 29 -1.784897 1 As dzz + 4 0.925545 1 As s 3 -0.566312 1 As s + 2 0.194644 1 As s 18 -0.171264 1 As dxx + 21 -0.171264 1 As dyy 23 -0.171264 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.029144D+01 + MO Center= 6.1D-18, 1.5D-17, -9.7D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.952539 1 As py 8 -0.235521 1 As pz + 6 0.152398 1 As px + + Vector 6 Occ=1.000000D+00 E=-8.134348D+00 + MO Center= -2.3D-16, 8.9D-17, -5.3D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.170934 1 As s 2 -0.484661 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.970868D+00 + MO Center= 7.5D-16, 1.6D-16, 3.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.849450 1 As px 11 0.655097 1 As pz + 6 0.339479 1 As px 8 0.261807 1 As pz + 10 -0.171778 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.970868D+00 + MO Center= 6.0D-17, -3.1D-17, 3.0D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.803389 1 As py 9 0.541504 1 As px + 11 -0.491492 1 As pz 7 0.321071 1 As py + 6 0.216410 1 As px 8 -0.196423 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.970868D+00 + MO Center= 9.9D-17, -3.1D-17, -2.9D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.710833 1 As py 11 0.713798 1 As pz + 9 -0.406735 1 As px 7 0.284082 1 As py + 8 0.285267 1 As pz 6 -0.162550 1 As px + + Vector 10 Occ=1.000000D+00 E=-2.174656D+00 + MO Center= -2.3D-16, -5.9D-17, -6.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.933081 1 As dyy 18 -0.713688 1 As dxx + 22 -0.263436 1 As dyz 23 -0.219394 1 As dzz + 20 -0.163778 1 As dxz + + Vector 11 Occ=1.000000D+00 E=-2.174656D+00 + MO Center= 6.5D-17, 1.4D-17, 2.4D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.645846 1 As dyz 19 0.416726 1 As dxy + 21 0.150992 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-2.174656D+00 + MO Center= 3.8D-17, -2.2D-17, 2.6D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.758364 1 As dxy 20 -0.760229 1 As dxz + 23 -0.743641 1 As dzz 18 0.542578 1 As dxx + 22 -0.208548 1 As dyz 21 0.201063 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-2.174656D+00 + MO Center= 1.6D-16, -6.6D-17, -4.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.080681 1 As dxy 20 -0.724709 1 As dxz + 23 0.612582 1 As dzz 18 -0.412431 1 As dxx + 22 -0.329064 1 As dyz 21 -0.200151 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-2.174656D+00 + MO Center= -1.4D-16, -2.2D-17, 2.6D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.353707 1 As dxz 19 1.017754 1 As dxy + 22 -0.205448 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-6.267791D-01 + MO Center= -5.6D-16, -3.8D-17, -7.0D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.565435 1 As s 5 0.405459 1 As s + 3 -0.383985 1 As s + + Vector 16 Occ=0.000000D+00 E=-3.160443D-02 + MO Center= -1.5D-15, -2.7D-16, -6.8D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.571945 1 As py 16 -0.476513 1 As py + 10 -0.242920 1 As py 12 -0.222380 1 As px + 15 0.185275 1 As px + + Vector 17 Occ=0.000000D+00 E=-3.160443D-02 + MO Center= 1.4D-16, -2.3D-16, -1.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.471380 1 As px 15 -0.392727 1 As px + 14 -0.326899 1 As pz 17 0.272354 1 As pz + 13 0.238251 1 As py 9 -0.200207 1 As px + 16 -0.198497 1 As py + + Vector 18 Occ=0.000000D+00 E=-3.160443D-02 + MO Center= 2.7D-15, 2.7D-15, -1.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.519338 1 As pz 17 -0.432683 1 As pz + 12 0.337896 1 As px 15 -0.281516 1 As px + 11 -0.220576 1 As pz + + Vector 19 Occ=0.000000D+00 E= 3.098738D-01 + MO Center= -1.1D-14, 1.1D-15, -1.7D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.164561 1 As s 4 -1.754116 1 As s + 24 -0.621000 1 As dxx 27 -0.621000 1 As dyy + 29 -0.621000 1 As dzz 3 -0.158351 1 As s + + Vector 20 Occ=0.000000D+00 E= 3.459555D-01 + MO Center= -1.8D-16, 1.9D-15, 3.5D-16, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.213238 1 As py 16 1.175339 1 As py + 10 -0.346029 1 As py 14 0.300260 1 As pz + 17 0.290880 1 As pz + + Vector 21 Occ=0.000000D+00 E= 3.459555D-01 + MO Center= 8.9D-15, 5.8D-16, -1.0D-15, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.242518 1 As px 15 1.203704 1 As px + 9 -0.354380 1 As px + + Vector 22 Occ=0.000000D+00 E= 3.459555D-01 + MO Center= 2.0D-15, -3.9D-15, 1.6D-14, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.209771 1 As pz 17 1.171980 1 As pz + 11 -0.345040 1 As pz 13 -0.291700 1 As py + 16 -0.282588 1 As py + + Vector 23 Occ=0.000000D+00 E= 5.185104D-01 + MO Center= -5.1D-16, -2.7D-16, 1.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.972833 1 As dxx 29 -0.752202 1 As dzz + 18 -0.220322 1 As dxx 27 -0.220631 1 As dyy + 23 0.170355 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 5.185104D-01 + MO Center= -8.1D-17, -2.3D-16, 9.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.805534 1 As dxy 27 -0.784379 1 As dyy + 28 0.581715 1 As dyz 29 0.538838 1 As dzz + 26 -0.460836 1 As dxz 24 0.245541 1 As dxx + 19 -0.182433 1 As dxy 21 0.177642 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 5.185104D-01 + MO Center= 5.8D-16, -5.2D-16, 2.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.503186 1 As dxy 26 0.714194 1 As dxz + 19 -0.340434 1 As dxy 27 0.323721 1 As dyy + 29 -0.255145 1 As dzz 20 -0.161747 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 5.185104D-01 + MO Center= 1.3D-16, -1.7D-15, 1.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.637973 1 As dyz 22 -0.370960 1 As dyz + 27 0.366382 1 As dyy 29 -0.269280 1 As dzz + + Vector 27 Occ=0.000000D+00 E= 5.185104D-01 + MO Center= 3.8D-16, -3.5D-16, 9.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.547709 1 As dxz 25 -0.460815 1 As dxy + 27 -0.375296 1 As dyy 20 -0.350517 1 As dxz + 28 0.309721 1 As dyz 29 0.223702 1 As dzz + 24 0.151594 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.360957D+00 + MO Center= -9.4D-17, 1.7D-17, 1.5D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.389823 1 As s 24 -1.811017 1 As dxx + 27 -1.811017 1 As dyy 29 -1.811017 1 As dzz + 4 0.845051 1 As s 3 -0.599493 1 As s + 2 0.188327 1 As s 18 -0.161313 1 As dxx + 21 -0.161313 1 As dyy 23 -0.161313 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 7 8 10 + overlap 1.000 1.000 0.986 0.854 0.853 1.000 0.660 0.827 0.710 0.970 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 12 14 15 18 18 17 22 21 + overlap 0.740 0.919 0.686 0.949 1.000 0.669 0.717 0.814 0.888 0.892 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 19 24 25 27 26 23 28 29 + overlap 0.979 0.999 0.689 0.789 0.945 0.834 0.728 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 3.07E-4 3.08E-4 3.09E-4 5.15E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.62E-2 6.80E-2 6.78E-2 6.78E-2 6.78E-2 6.78E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.69 0.69 0.69 0.70 0.70 0.70 0.12 0.0 0.0 0.0 +dft:xcrho 60 63 66 0.25 0.25 0.26 0.25 0.25 0.26 3.93E-3 0.0 0.0 0.0 +dft:tabcd 60 63 66 0.15 0.16 0.17 0.16 0.16 0.17 2.52E-3 0.0 0.0 0.0 +dft:ebf 60 63 66 4.40E-2 4.55E-2 4.80E-2 4.51E-2 4.62E-2 4.84E-2 7.33E-4 0.0 0.0 0.0 +dft:excf 60 63 66 4.60E-2 5.05E-2 5.60E-2 4.85E-2 5.10E-2 5.35E-2 8.11E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 1.79E-3 1.79E-3 1.79E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.88E-5 5.32E-5 8.86E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.45E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.00E-3 6.00E-3 5.18E-3 5.18E-3 5.18E-3 8.64E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.69 0.69 0.70 0.70 0.70 0.70 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.75E-3 5.00E-3 4.06E-3 4.14E-3 4.18E-3 4.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 6.75E-3 1.00E-2 1.01E-2 1.01E-2 1.01E-2 1.01E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.78 0.80 0.81 0.82 0.82 0.82 0.82 0.0 0.0 0.0 +dft:total 1 1 1 0.80 0.82 0.83 0.84 0.84 0.84 0.84 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 0.8s wall: 0.9s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 T F T T T 1.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 0.810000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + VWN V Correlation Functional 1.000 local + Perdew 1991 Correlation Functional 0.810 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 49.7 + Time prior to 1st pass: 49.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.3640732450 -2.24D+03 1.81D-02 7.39D-02 49.8 + 5.89D-03 5.63D-02 + d= 0,ls=0.0,diis 2 -2235.3842676927 -2.02D-02 4.37D-03 2.32D-03 49.9 + 3.10D-03 1.31D-03 + d= 0,ls=0.0,diis 3 -2235.3855266850 -1.26D-03 1.13D-03 4.30D-04 50.0 + 5.92D-04 3.52D-04 + d= 0,ls=0.0,diis 4 -2235.3857153300 -1.89D-04 5.49D-05 3.50D-07 50.1 + 3.25D-05 1.21D-07 + d= 0,ls=0.0,diis 5 -2235.3857155770 -2.47D-07 2.48D-06 3.93D-09 50.2 + 1.18D-05 1.00D-08 + d= 0,ls=0.0,diis 6 -2235.3857155836 -6.58D-09 2.12D-07 4.62D-12 50.2 + 2.08D-07 4.48D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.385715583622 + One electron energy = -3111.539931581623 + Coulomb energy = 959.051244594195 + Exchange-Corr. energy = -82.897028596194 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000010045 + + Total iterative time = 0.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.823024D+01 + MO Center= -1.3D-16, 4.8D-17, 2.4D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.814632 1 As px 7 -0.535893 1 As py + 8 -0.187667 1 As pz + + Vector 6 Occ=1.000000D+00 E=-7.072585D+00 + MO Center= -1.3D-16, 5.0D-17, 1.3D-19, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.137092 1 As s 2 -0.487734 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.128584D+00 + MO Center= 2.0D-16, -3.7D-16, 8.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.909940 1 As pz 10 0.542430 1 As py + 8 0.363712 1 As pz 9 0.228905 1 As px + 7 0.216814 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.128584D+00 + MO Center= 1.2D-16, -1.6D-16, -1.5D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.913051 1 As px 11 -0.450871 1 As pz + 10 0.371040 1 As py 6 0.364955 1 As px + 8 -0.180217 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.128584D+00 + MO Center= 3.8D-17, -1.3D-16, -9.1D-18, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.861810 1 As py 9 -0.537176 1 As px + 11 -0.378607 1 As pz 7 0.344474 1 As py + 6 -0.214715 1 As px 8 -0.151333 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.693316D+00 + MO Center= -8.7D-17, 2.3D-16, -2.4D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.871720 1 As dyy 18 0.842462 1 As dxx + + Vector 11 Occ=1.000000D+00 E=-1.693316D+00 + MO Center= -9.1D-18, 6.0D-17, 2.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.636445 1 As dyz 23 0.271920 1 As dzz + 19 -0.168700 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.693316D+00 + MO Center= -3.5D-17, 4.5D-17, 5.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.936772 1 As dzz 18 -0.489912 1 As dxx + 21 -0.446860 1 As dyy 22 -0.448004 1 As dyz + 19 0.295413 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.693316D+00 + MO Center= -1.7D-16, 1.2D-16, -1.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.392018 1 As dxy 20 -0.944831 1 As dxz + 23 -0.170211 1 As dzz 22 0.155818 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.693316D+00 + MO Center= 4.5D-17, -7.9D-17, -9.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.419101 1 As dxz 19 0.942231 1 As dxy + 22 0.202426 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-6.074010D-01 + MO Center= -7.9D-16, 1.8D-16, 1.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.642661 1 As s 5 0.425225 1 As s + 3 -0.414295 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.547859D-01 + MO Center= 2.5D-16, -1.2D-15, -1.6D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.831321 1 As pz 11 -0.327395 1 As pz + 17 -0.292822 1 As pz + + Vector 17 Occ=1.000000D+00 E=-2.547859D-01 + MO Center= -2.0D-17, -7.3D-16, 1.0D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.746751 1 As py 12 -0.368976 1 As px + 10 -0.294089 1 As py 16 -0.263034 1 As py + + Vector 18 Occ=1.000000D+00 E=-2.547859D-01 + MO Center= -2.5D-16, -1.7D-16, 1.1D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.745027 1 As px 13 0.370740 1 As py + 9 -0.293411 1 As px 15 -0.262427 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.756848D-01 + MO Center= -5.6D-14, 6.1D-14, 7.6D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.090713 1 As s 4 -1.747628 1 As s + 24 -0.575460 1 As dxx 27 -0.575460 1 As dyy + 29 -0.575460 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.833418D-01 + MO Center= 5.5D-14, 1.7D-14, -2.7D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.111830 1 As px 12 0.970039 1 As px + 17 -0.547474 1 As pz 14 -0.477654 1 As pz + 16 0.340890 1 As py 13 0.297416 1 As py + 9 -0.266388 1 As px + + Vector 21 Occ=0.000000D+00 E= 1.833418D-01 + MO Center= -7.2D-15, 4.2D-15, -1.2D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.049895 1 As pz 14 0.916002 1 As pz + 15 0.634580 1 As px 12 0.553653 1 As px + 16 -0.383572 1 As py 13 -0.334656 1 As py + 11 -0.251548 1 As pz 9 -0.152042 1 As px + + Vector 22 Occ=0.000000D+00 E= 1.833418D-01 + MO Center= 8.0D-15, -8.2D-14, -3.5D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.178459 1 As py 13 1.028171 1 As py + 17 0.500093 1 As pz 14 0.436316 1 As pz + 10 -0.282352 1 As py + + Vector 23 Occ=0.000000D+00 E= 3.631951D-01 + MO Center= -1.2D-17, -4.6D-17, 1.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.007835 1 As dxx 29 -0.597008 1 As dzz + 27 -0.410827 1 As dyy 18 -0.247538 1 As dxx + 26 0.184879 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 3.631951D-01 + MO Center= 1.1D-17, -7.4D-17, -2.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.929645 1 As dyy 29 -0.814814 1 As dzz + 21 -0.228333 1 As dyy 23 0.200129 1 As dzz + 26 0.150800 1 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.631951D-01 + MO Center= 1.5D-16, 6.3D-17, 1.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.644413 1 As dxy 26 0.628507 1 As dxz + 19 -0.403890 1 As dxy 28 0.168752 1 As dyz + 20 -0.154370 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 3.631951D-01 + MO Center= 4.3D-17, 3.2D-17, -4.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.605224 1 As dxz 25 -0.640114 1 As dxy + 20 -0.394265 1 As dxz 28 0.271100 1 As dyz + 19 0.157221 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.631951D-01 + MO Center= -1.7D-16, 1.4D-15, -9.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.732725 1 As dyz 22 -0.425581 1 As dyz + 26 -0.314590 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.167811D+00 + MO Center= 2.3D-16, 3.2D-16, -4.5D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.453780 1 As s 24 -1.823575 1 As dxx + 27 -1.823575 1 As dyy 29 -1.823575 1 As dzz + 4 0.766889 1 As s 3 -0.622710 1 As s + 2 0.180515 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.822499D+01 + MO Center= -3.1D-17, -4.0D-18, 1.6D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.922238 1 As px 7 -0.319278 1 As py + 8 -0.183176 1 As pz + + Vector 6 Occ=1.000000D+00 E=-7.064691D+00 + MO Center= -1.5D-16, 6.6D-17, 2.4D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136759 1 As s 2 -0.487933 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.118670D+00 + MO Center= 7.8D-17, -6.4D-18, 2.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.946961 1 As pz 9 0.429948 1 As px + 8 0.378488 1 As pz 10 -0.306566 1 As py + 6 0.171845 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.118670D+00 + MO Center= -9.6D-17, 2.1D-16, 1.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.993795 1 As py 9 0.412093 1 As px + 7 0.397207 1 As py 6 0.164709 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.118670D+00 + MO Center= 1.3D-16, 1.6D-17, -9.1D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.906033 1 As px 11 -0.510602 1 As pz + 6 0.362130 1 As px 10 -0.306532 1 As py + 8 -0.204081 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.682172D+00 + MO Center= 1.8D-17, -1.2D-16, 1.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.954914 1 As dxx 21 -0.710410 1 As dyy + 23 -0.244504 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.682172D+00 + MO Center= -3.0D-17, -1.3D-17, 1.5D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.955855 1 As dzz 21 -0.686882 1 As dyy + 18 -0.268973 1 As dxx 22 -0.174419 1 As dyz + + Vector 12 Occ=1.000000D+00 E=-1.682172D+00 + MO Center= -2.2D-17, -7.5D-17, -5.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.670778 1 As dyz 20 0.277174 1 As dxz + 19 0.225222 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.682172D+00 + MO Center= 2.0D-16, -6.9D-17, -1.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.633609 1 As dxz 19 0.422197 1 As dxy + 22 -0.328365 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.682172D+00 + MO Center= 3.2D-17, -2.0D-16, 5.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.648307 1 As dxy 20 -0.456918 1 As dxz + 22 -0.153510 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-4.926754D-01 + MO Center= -2.3D-16, 7.2D-17, -5.0D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.648654 1 As s 5 0.474795 1 As s + 3 -0.432199 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.053834D-01 + MO Center= -2.4D-16, 1.3D-16, 7.8D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.730878 1 As pz 17 -0.391001 1 As pz + 11 -0.297562 1 As pz + + Vector 17 Occ=0.000000D+00 E=-1.053834D-01 + MO Center= -9.7D-16, 2.3D-16, -8.6D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.586160 1 As py 12 0.438453 1 As px + 16 -0.313581 1 As py 10 -0.238643 1 As py + 15 -0.234562 1 As px 9 -0.178507 1 As px + + Vector 18 Occ=0.000000D+00 E=-1.053834D-01 + MO Center= -7.4D-17, -1.2D-15, 4.5D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.596011 1 As px 13 -0.437978 1 As py + 15 -0.318851 1 As px 9 -0.242654 1 As px + 16 0.234307 1 As py 10 0.178314 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.299460D-01 + MO Center= -2.2D-13, 7.2D-14, 7.0D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.125344 1 As s 4 -1.737346 1 As s + 24 -0.594451 1 As dxx 27 -0.594451 1 As dyy + 29 -0.594451 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.330507D-01 + MO Center= 1.1D-13, -1.5D-14, -1.2D-13, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.931944 1 As pz 14 0.878167 1 As pz + 15 -0.835579 1 As px 12 -0.787363 1 As px + 11 -0.246645 1 As pz 9 0.221141 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.330507D-01 + MO Center= 1.0D-13, 3.6D-14, 8.7D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.925711 1 As px 12 0.872293 1 As px + 17 0.788420 1 As pz 14 0.742925 1 As pz + 16 0.320578 1 As py 13 0.302079 1 As py + 9 -0.244995 1 As px 11 -0.208660 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.330507D-01 + MO Center= 1.2D-14, -9.2D-14, 2.3D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.209935 1 As py 13 1.140116 1 As py + 10 -0.320217 1 As py 17 -0.301979 1 As pz + 14 -0.284553 1 As pz 15 -0.161813 1 As px + 12 -0.152476 1 As px + + Vector 23 Occ=0.000000D+00 E= 4.601858D-01 + MO Center= 7.9D-16, 1.4D-15, 8.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.505115 1 As dxy 26 0.531108 1 As dxz + 28 0.413432 1 As dyz 19 -0.358992 1 As dxy + 24 0.357038 1 As dxx 29 -0.262968 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 4.601858D-01 + MO Center= 6.6D-16, -6.4D-16, -9.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.947851 1 As dxx 27 -0.623635 1 As dyy + 25 -0.552202 1 As dxy 29 -0.324217 1 As dzz + 18 -0.226077 1 As dxx 26 -0.150242 1 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.601858D-01 + MO Center= -1.2D-16, 9.0D-16, -8.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.920969 1 As dzz 27 -0.796232 1 As dyy + 25 0.329752 1 As dxy 23 -0.219665 1 As dzz + 21 0.189913 1 As dyy 28 -0.157939 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.601858D-01 + MO Center= -5.0D-17, -2.8D-16, 4.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.669936 1 As dyz 25 -0.483973 1 As dxy + 22 -0.398305 1 As dyz 26 0.212473 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 4.601858D-01 + MO Center= 5.3D-16, -8.4D-17, -5.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.667136 1 As dxz 25 -0.464827 1 As dxy + 20 -0.397637 1 As dxz 28 -0.357575 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.221671D+00 + MO Center= 1.2D-16, -3.5D-17, 7.3D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.417487 1 As s 24 -1.818137 1 As dxx + 27 -1.818137 1 As dyy 29 -1.818137 1 As dzz + 4 0.774685 1 As s 3 -0.614647 1 As s + 2 0.179819 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 9 7 10 + overlap 1.000 1.000 0.847 0.871 0.970 1.000 0.676 0.803 0.726 0.960 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 11 14 13 15 16 18 17 19 20 + overlap 0.929 0.923 0.909 0.898 1.000 0.982 0.880 0.887 1.000 0.862 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 24 25 23 27 26 28 29 + overlap 0.797 0.798 0.905 0.959 0.921 0.926 0.917 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 2.50E-4 9.99E-4 2.90E-4 2.92E-4 2.94E-4 4.90E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.47E-2 6.70E-2 6.74E-2 6.74E-2 6.74E-2 6.74E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.55 0.55 0.55 0.55 0.55 0.55 9.24E-2 0.0 0.0 0.0 +dft:xcrho 54 63 66 0.10 0.11 0.11 0.10 0.11 0.11 1.66E-3 0.0 0.0 0.0 +dft:tabcd 54 63 66 0.15 0.15 0.16 0.15 0.16 0.16 2.47E-3 0.0 0.0 0.0 +dft:ebf 54 63 66 4.30E-2 4.70E-2 5.00E-2 4.53E-2 4.62E-2 4.80E-2 7.27E-4 0.0 0.0 0.0 +dft:excf 54 63 66 5.30E-2 5.82E-2 6.20E-2 5.72E-2 6.03E-2 6.36E-2 9.64E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 1.76E-3 1.76E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.58E-5 4.75E-5 5.17E-5 8.62E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.50E-3 6.00E-3 4.81E-3 4.81E-3 4.82E-3 8.03E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.55 0.55 0.55 0.56 0.56 0.56 9.26E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 4.00E-3 5.00E-3 3.70E-3 3.79E-3 3.82E-3 4.20E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 7.00E-3 1.00E-2 9.81E-3 9.83E-3 9.84E-3 9.84E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.63 0.63 0.64 0.65 0.65 0.65 0.65 0.0 0.0 0.0 +dft:total 1 1 1 0.64 0.65 0.65 0.66 0.66 0.66 0.66 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F T 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B1B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + Becke 1988 Exchange Functional 0.720 + B95 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 50.3 + Time prior to 1st pass: 50.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.6497354527 -2.24D+03 1.78D-02 5.56D-02 50.5 + 5.11D-03 3.76D-02 + d= 0,ls=0.0,diis 2 -2235.6692191001 -1.95D-02 3.80D-03 2.19D-03 50.6 + 3.11D-03 1.54D-03 + d= 0,ls=0.0,diis 3 -2235.6704440112 -1.22D-03 9.66D-04 3.12D-04 50.7 + 4.69D-04 2.71D-04 + d= 0,ls=0.0,diis 4 -2235.6705779741 -1.34D-04 6.58D-05 3.67D-07 50.8 + 1.07D-04 5.44D-07 + d= 0,ls=0.0,diis 5 -2235.6705786578 -6.84D-07 5.61D-06 6.56D-09 50.9 + 2.37D-05 2.94D-08 + d= 0,ls=0.0,diis 6 -2235.6705786788 -2.10D-08 3.57D-07 1.70D-11 51.1 + 2.09D-07 5.19D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.670578678799 + One electron energy = -3111.715231672385 + Coulomb energy = 959.238299387003 + Exchange-Corr. energy = -83.193646393416 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000009898 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.843294D+01 + MO Center= 3.1D-17, 2.9D-18, 2.8D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.912342 1 As px 8 -0.374074 1 As pz + + Vector 6 Occ=1.000000D+00 E=-7.160539D+00 + MO Center= -2.5D-17, 1.8D-17, -1.3D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.139814 1 As s 2 -0.487362 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.200305D+00 + MO Center= -1.1D-16, 1.6D-17, -1.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.901574 1 As py 9 -0.501285 1 As px + 7 0.360201 1 As py 11 0.333736 1 As pz + 6 -0.200276 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.200305D+00 + MO Center= 2.2D-16, -5.1D-17, -3.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.895108 1 As pz 9 0.611723 1 As px + 8 0.357618 1 As pz 6 0.244399 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.200305D+00 + MO Center= -1.5D-16, 3.7D-16, 6.3D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.741627 1 As px 10 0.602154 1 As py + 11 -0.512741 1 As pz 6 0.296298 1 As px + 7 0.240575 1 As py 8 -0.204853 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.736719D+00 + MO Center= -7.3D-17, -5.0D-17, -5.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.950549 1 As dyy 18 -0.715546 1 As dxx + 23 -0.235003 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.736719D+00 + MO Center= -1.4D-17, -1.3D-17, -7.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.650245 1 As dyz 20 0.379505 1 As dxz + 19 0.272425 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.736719D+00 + MO Center= -1.1D-16, 2.4D-17, -1.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.671932 1 As dxz 22 -0.385355 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.736719D+00 + MO Center= -1.7D-16, 4.9D-18, 1.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.674242 1 As dxy 22 -0.264709 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.736719D+00 + MO Center= 1.1D-17, -1.8D-17, 1.7D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.950610 1 As dzz 18 -0.677767 1 As dxx + 21 -0.272843 1 As dyy 19 -0.263338 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-6.175579D-01 + MO Center= 5.0D-16, -1.5D-16, -7.8D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.645241 1 As s 5 0.422240 1 As s + 3 -0.410130 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.573322D-01 + MO Center= -3.8D-16, 2.5D-16, -1.2D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.737729 1 As pz 12 0.302206 1 As px + 11 -0.289636 1 As pz 17 -0.257371 1 As pz + 13 -0.250525 1 As py + + Vector 17 Occ=1.000000D+00 E=-2.573322D-01 + MO Center= -2.2D-15, -7.1D-16, 5.0D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.756882 1 As px 9 -0.297156 1 As px + 13 0.282050 1 As py 15 -0.264053 1 As px + 14 -0.214270 1 As pz + + Vector 18 Occ=1.000000D+00 E=-2.573322D-01 + MO Center= 5.0D-16, -8.0D-16, 2.1D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.745668 1 As py 14 0.328906 1 As pz + 10 -0.292753 1 As py 16 -0.260140 1 As py + 12 -0.184759 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.920207D-01 + MO Center= 6.6D-14, 4.4D-14, 8.5D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.109162 1 As s 4 -1.742941 1 As s + 24 -0.585003 1 As dxx 27 -0.585003 1 As dyy + 29 -0.585003 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.962035D-01 + MO Center= -8.3D-14, -1.8D-15, -3.0D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.207472 1 As px 12 1.051768 1 As px + 17 0.441198 1 As pz 14 0.384305 1 As pz + 9 -0.288136 1 As px + + Vector 21 Occ=0.000000D+00 E= 1.962035D-01 + MO Center= 2.1D-14, -5.2D-15, -5.6D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.202681 1 As pz 14 1.047594 1 As pz + 15 -0.441841 1 As px 12 -0.384865 1 As px + 11 -0.286993 1 As pz + + Vector 22 Occ=0.000000D+00 E= 1.962035D-01 + MO Center= -3.0D-16, -3.6D-14, 3.0D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.280996 1 As py 13 1.115811 1 As py + 10 -0.305681 1 As py + + Vector 23 Occ=0.000000D+00 E= 3.831084D-01 + MO Center= -6.6D-16, -2.8D-16, -5.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.914002 1 As dxx 29 -0.783079 1 As dzz + 26 -0.319925 1 As dxz 25 0.296134 1 As dxy + 18 -0.222647 1 As dxx 23 0.190754 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 3.831084D-01 + MO Center= -3.7D-16, -2.4D-17, -1.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.687381 1 As dxy 19 -0.411038 1 As dxy + 26 0.397406 1 As dxz 28 0.195201 1 As dyz + 29 0.167038 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 3.831084D-01 + MO Center= 1.7D-16, 3.4D-16, -2.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.002743 1 As dyy 29 -0.618779 1 As dzz + 24 -0.383964 1 As dxx 21 -0.244264 1 As dyy + 25 0.167614 1 As dxy 23 0.150732 1 As dzz + 26 0.150185 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 3.831084D-01 + MO Center= -6.8D-17, -1.4D-16, 1.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.660785 1 As dyz 26 0.480840 1 As dxz + 22 -0.404560 1 As dyz 25 -0.288833 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.831084D-01 + MO Center= -4.6D-16, 1.8D-16, 7.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.616823 1 As dxz 28 -0.565112 1 As dyz + 20 -0.393851 1 As dxz 25 -0.285824 1 As dxy + 24 0.192465 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.189347D+00 + MO Center= -1.2D-17, -2.0D-16, -4.1D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.437628 1 As s 24 -1.820511 1 As dxx + 27 -1.820511 1 As dyy 29 -1.820511 1 As dzz + 4 0.776109 1 As s 3 -0.621654 1 As s + 2 0.180775 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.842716D+01 + MO Center= -6.6D-18, -3.2D-17, -2.0D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.813397 1 As py 8 0.533513 1 As pz + 6 0.199817 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.152499D+00 + MO Center= 1.1D-16, -6.9D-17, -1.8D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.139256 1 As s 2 -0.487445 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.190009D+00 + MO Center= -1.8D-16, 3.3D-16, 3.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.048754 1 As py 7 0.419007 1 As py + 9 0.256506 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.190009D+00 + MO Center= -2.4D-17, 2.4D-16, 1.5D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.824138 1 As pz 9 -0.662170 1 As px + 8 0.329267 1 As pz 6 -0.264556 1 As px + 10 0.241194 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.190009D+00 + MO Center= -2.1D-16, -8.1D-17, -2.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.819502 1 As px 11 0.697478 1 As pz + 6 0.327415 1 As px 8 0.278663 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.726162D+00 + MO Center= -5.0D-18, -9.6D-17, 3.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.985913 1 As dyy 23 -0.581479 1 As dzz + 18 -0.404434 1 As dxx + + Vector 11 Occ=1.000000D+00 E=-1.726162D+00 + MO Center= 1.1D-16, 5.2D-17, -8.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.757628 1 As dxx 20 0.667731 1 As dxz + 23 -0.665511 1 As dzz 22 0.524331 1 As dyz + 19 0.430289 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.726162D+00 + MO Center= 4.0D-17, 1.2D-16, 1.4D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.995554 1 As dxz 22 0.855947 1 As dyz + 19 0.573937 1 As dxy 18 -0.495504 1 As dxx + 23 0.452059 1 As dzz + + Vector 13 Occ=1.000000D+00 E=-1.726162D+00 + MO Center= -2.5D-17, -8.7D-17, 1.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.433657 1 As dxy 22 -0.941167 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.726162D+00 + MO Center= -6.3D-18, 1.0D-17, -2.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.230377 1 As dxz 22 -1.029929 1 As dyz + 19 -0.617659 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-5.031392D-01 + MO Center= 2.5D-16, -1.6D-16, -4.5D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.633698 1 As s 5 0.486969 1 As s + 3 -0.430764 1 As s + + Vector 16 Occ=0.000000D+00 E=-9.632993D-02 + MO Center= 5.0D-16, 5.9D-16, -6.3D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.517437 1 As pz 13 -0.360636 1 As py + 12 -0.330638 1 As px 17 -0.309759 1 As pz + 16 0.215892 1 As py 11 -0.213118 1 As pz + 15 0.197933 1 As px + + Vector 17 Occ=0.000000D+00 E=-9.632993D-02 + MO Center= -5.4D-16, -4.6D-16, -6.6D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.479279 1 As pz 13 0.470350 1 As py + 17 -0.286916 1 As pz 16 -0.281571 1 As py + 12 0.237031 1 As px 11 -0.197402 1 As pz + 10 -0.193724 1 As py + + Vector 18 Occ=0.000000D+00 E=-9.632993D-02 + MO Center= -5.9D-17, 5.8D-17, -2.6D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.584479 1 As px 13 -0.394757 1 As py + 15 -0.349893 1 As px 9 -0.240731 1 As px + 16 0.236318 1 As py 10 0.162590 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.324734D-01 + MO Center= -1.2D-14, 4.6D-15, 4.8D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.135601 1 As s 4 -1.739557 1 As s + 24 -0.601593 1 As dxx 27 -0.601593 1 As dyy + 29 -0.601593 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.430226D-01 + MO Center= 6.7D-15, 2.2D-14, -2.7D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.957481 1 As pz 14 0.922726 1 As pz + 16 -0.765023 1 As py 13 -0.737254 1 As py + 11 -0.260716 1 As pz 15 -0.233632 1 As px + 12 -0.225151 1 As px 10 0.208311 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.430226D-01 + MO Center= -7.0D-15, -1.5D-15, -2.9D-15, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.131800 1 As px 12 1.090717 1 As px + 17 0.467332 1 As pz 14 0.450369 1 As pz + 9 -0.308182 1 As px 16 0.239258 1 As py + 13 0.230573 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.430226D-01 + MO Center= 1.2D-14, -2.5D-14, -1.7D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.956091 1 As py 13 0.921386 1 As py + 17 0.649188 1 As pz 14 0.625623 1 As pz + 15 -0.470170 1 As px 12 -0.453104 1 As px + 10 -0.260338 1 As py 11 -0.176770 1 As pz + + Vector 23 Occ=0.000000D+00 E= 4.710124D-01 + MO Center= -2.2D-16, -1.8D-16, 2.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.737566 1 As dxy 19 -0.412159 1 As dxy + 26 -0.199719 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 4.710124D-01 + MO Center= -5.3D-16, -2.2D-17, 1.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.962934 1 As dxx 29 -0.714239 1 As dzz + 28 -0.333190 1 As dyz 27 -0.248695 1 As dyy + 18 -0.228413 1 As dxx 23 0.169421 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 4.710124D-01 + MO Center= 9.3D-18, 1.2D-17, 9.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.967439 1 As dyy 29 -0.673776 1 As dzz + 28 -0.313790 1 As dyz 24 -0.293664 1 As dxx + 21 -0.229481 1 As dyy 25 -0.210259 1 As dxy + 26 -0.186084 1 As dxz 23 0.159823 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 4.710124D-01 + MO Center= -2.6D-17, 4.1D-17, 3.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.404194 1 As dxz 28 0.968106 1 As dyz + 20 -0.333082 1 As dxz 22 -0.229639 1 As dyz + 29 -0.230463 1 As dzz 25 0.219083 1 As dxy + 27 0.172841 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 4.710124D-01 + MO Center= -5.1D-18, 1.7D-17, 7.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.402197 1 As dyz 26 -1.039916 1 As dxz + 22 -0.332608 1 As dyz 20 0.246673 1 As dxz + 29 -0.161154 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.237867D+00 + MO Center= 2.3D-16, -2.5D-17, -3.9D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.406959 1 As s 24 -1.816477 1 As dxx + 27 -1.816477 1 As dyy 29 -1.816477 1 As dzz + 4 0.785717 1 As s 3 -0.610332 1 As s + 2 0.180974 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 8 9 7 10 + overlap 1.000 1.000 0.672 0.886 0.784 1.000 0.701 0.956 0.743 0.924 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 14 13 11 15 16 16 17 19 21 + overlap 0.659 0.827 0.900 0.785 1.000 0.622 0.773 0.776 1.000 0.979 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 24 23 25 26 27 28 29 + overlap 0.726 0.711 0.967 0.901 0.931 0.717 0.766 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7504 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.84E-4 2.85E-4 2.85E-4 4.76E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.35E-2 6.70E-2 6.73E-2 6.74E-2 6.74E-2 6.74E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.69 0.70 0.71 0.71 0.71 0.71 0.12 0.0 0.0 0.0 +dft:xcrho 54 63 72 0.25 0.25 0.26 0.25 0.25 0.26 3.60E-3 0.0 0.0 0.0 +dft:tabcd 54 63 72 0.16 0.16 0.17 0.16 0.16 0.17 2.31E-3 0.0 0.0 0.0 +dft:ebf 54 63 72 4.10E-2 4.72E-2 5.20E-2 4.53E-2 4.64E-2 4.82E-2 6.70E-4 0.0 0.0 0.0 +dft:excf 54 63 72 5.20E-2 5.62E-2 6.00E-2 5.42E-2 5.72E-2 6.04E-2 8.38E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 1.77E-3 1.77E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.58E-5 4.81E-5 5.32E-5 8.86E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 5.00E-3 4.81E-3 4.81E-3 4.81E-3 8.02E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.69 0.70 0.71 0.71 0.71 0.71 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.50E-3 2.00E-3 3.66E-3 3.76E-3 3.79E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 7.50E-3 1.00E-2 9.79E-3 9.81E-3 9.82E-3 9.82E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.77 0.78 0.79 0.80 0.80 0.80 0.80 0.0 0.0 0.0 +dft:total 1 1 1 0.79 0.80 0.80 0.82 0.82 0.82 0.82 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.530000 + 2 T T F F T 0.730000 0.000000 + 3 F F T T F 0.000000 0.470000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.530 + Becke 1988 Exchange Functional 0.470 + Lee-Yang-Parr Correlation Functional 0.730 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 51.1 + Time prior to 1st pass: 51.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2234.8861056036 -2.23D+03 1.42D-02 3.40D-02 51.2 + 3.76D-03 1.81D-02 + d= 0,ls=0.0,diis 2 -2234.9026787323 -1.66D-02 1.57D-03 1.21D-03 51.3 + 2.35D-03 8.77D-04 + d= 0,ls=0.0,diis 3 -2234.9032360715 -5.57D-04 5.45D-04 7.12D-05 51.4 + 3.26D-04 7.40D-05 + d= 0,ls=0.0,diis 4 -2234.9032747813 -3.87D-05 1.10D-04 1.29D-06 51.5 + 2.00D-04 2.33D-06 + d= 0,ls=0.0,diis 5 -2234.9032771591 -2.38D-06 1.11D-05 7.02D-09 51.6 + 2.21D-05 3.27D-08 + d= 0,ls=0.0,diis 6 -2234.9032771853 -2.62D-08 7.86D-07 1.11D-10 51.7 + 3.66D-07 1.53D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2234.903277185272 + One electron energy = -3111.627399384353 + Coulomb energy = 959.153966121186 + Exchange-Corr. energy = -82.429843922105 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000010432 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.907786D+01 + MO Center= 3.6D-17, -3.9D-17, -3.3D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.796508 1 As py 8 0.441228 1 As pz + 6 -0.395900 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.491390D+00 + MO Center= -1.1D-16, -9.5D-17, -2.5D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.146685 1 As s 2 -0.486885 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.464826D+00 + MO Center= 1.7D-17, 2.1D-16, 1.5D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.784569 1 As py 9 0.628346 1 As px + 11 0.406645 1 As pz 7 0.313753 1 As py + 6 0.251279 1 As px 8 0.162619 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.464826D+00 + MO Center= 1.7D-16, 4.5D-17, 1.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.766028 1 As px 10 -0.732353 1 As py + 6 0.306339 1 As px 7 -0.292872 1 As py + 11 0.229319 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.464826D+00 + MO Center= 2.0D-16, -6.2D-17, 2.8D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.978662 1 As pz 9 -0.440579 1 As px + 8 0.391372 1 As pz 6 -0.176190 1 As px + 10 -0.154393 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.881005D+00 + MO Center= -7.8D-17, -3.8D-17, -1.5D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.820928 1 As dzz 18 -0.680765 1 As dxx + 20 0.569157 1 As dxz 22 0.513633 1 As dyz + 19 0.218853 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-1.881005D+00 + MO Center= -6.9D-18, -5.5D-17, 7.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.637498 1 As dyz 23 -0.244485 1 As dzz + 18 0.235581 1 As dxx 20 -0.190217 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.881005D+00 + MO Center= -1.8D-16, -7.1D-17, -9.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.889020 1 As dyy 18 -0.679962 1 As dxx + 20 -0.538023 1 As dxz 19 -0.253626 1 As dxy + 23 -0.209058 1 As dzz + + Vector 13 Occ=1.000000D+00 E=-1.881005D+00 + MO Center= 3.5D-18, 4.4D-17, -4.7D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.632981 1 As dxy 20 -0.523019 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.881005D+00 + MO Center= -1.0D-16, -6.7D-17, -1.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.423564 1 As dxz 23 -0.452399 1 As dzz + 19 0.411626 1 As dxy 21 0.412710 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-6.903478D-01 + MO Center= -4.5D-16, -4.8D-16, 5.6D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.626013 1 As s 5 0.437657 1 As s + 3 -0.409070 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.960052D-01 + MO Center= 2.7D-16, 3.0D-16, -3.5D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.769268 1 As pz 11 -0.302655 1 As pz + 12 -0.276836 1 As px 17 -0.277755 1 As pz + + Vector 17 Occ=1.000000D+00 E=-2.960052D-01 + MO Center= 1.0D-15, 7.1D-16, -2.1D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.740100 1 As py 12 0.373247 1 As px + 10 -0.291179 1 As py 16 -0.267223 1 As py + + Vector 18 Occ=1.000000D+00 E=-2.960052D-01 + MO Center= -1.0D-16, 5.7D-16, 2.3D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.686381 1 As px 13 -0.347367 1 As py + 14 0.308687 1 As pz 9 -0.270044 1 As px + 15 -0.247827 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.273634D-01 + MO Center= 4.4D-14, 3.5D-14, 2.8D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.155295 1 As s 4 -1.735397 1 As s + 24 -0.612070 1 As dxx 27 -0.612070 1 As dyy + 29 -0.612070 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.298226D-01 + MO Center= -4.1D-14, -7.2D-14, -9.0D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.112902 1 As py 13 0.975086 1 As py + 15 0.625210 1 As px 12 0.547787 1 As px + 10 -0.267415 1 As py 9 -0.150229 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.298226D-01 + MO Center= -2.8D-14, 1.6D-14, -1.4D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.115579 1 As px 12 0.977431 1 As px + 16 -0.633496 1 As py 13 -0.555047 1 As py + 9 -0.268058 1 As px 10 0.152220 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.298226D-01 + MO Center= 2.5D-14, 2.0D-14, -2.7D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.275340 1 As pz 14 1.117409 1 As pz + 11 -0.306447 1 As pz + + Vector 23 Occ=0.000000D+00 E= 4.397145D-01 + MO Center= 7.9D-17, 6.0D-16, 3.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.875297 1 As dyy 29 -0.775324 1 As dzz + 28 0.481055 1 As dyz 25 0.305317 1 As dxy + 26 0.222250 1 As dxz 21 -0.211771 1 As dyy + 23 0.187584 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 4.397145D-01 + MO Center= -6.3D-16, -1.8D-16, 1.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.458597 1 As dxy 26 -0.956015 1 As dxz + 19 -0.352896 1 As dxy 28 -0.282013 1 As dyz + 20 0.231300 1 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.397145D-01 + MO Center= 8.1D-17, -2.8D-16, -1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.501980 1 As dyz 29 0.445586 1 As dzz + 24 -0.420972 1 As dxx 22 -0.363392 1 As dyz + 26 -0.345956 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 4.397145D-01 + MO Center= 3.7D-16, 9.6D-18, -1.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.913844 1 As dxx 28 0.689417 1 As dyz + 29 -0.469891 1 As dzz 27 -0.443953 1 As dyy + 26 -0.380204 1 As dxz 18 -0.221097 1 As dxx + 22 -0.166799 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 4.397145D-01 + MO Center= 1.3D-16, -2.8D-16, -5.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.378753 1 As dxz 25 0.951283 1 As dxy + 20 -0.333578 1 As dxz 28 0.293899 1 As dyz + 27 -0.280642 1 As dyy 19 -0.230155 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.273800D+00 + MO Center= -8.7D-17, 1.8D-16, -8.2D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.397992 1 As s 24 -1.814711 1 As dxx + 27 -1.814711 1 As dyy 29 -1.814711 1 As dzz + 4 0.810017 1 As s 3 -0.603794 1 As s + 2 0.184455 1 As s 18 -0.155111 1 As dxx + 21 -0.155111 1 As dyy 23 -0.155111 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.907064D+01 + MO Center= 6.2D-18, -1.1D-17, 6.7D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.945832 1 As py 8 0.267354 1 As pz + + Vector 6 Occ=1.000000D+00 E=-7.479974D+00 + MO Center= 8.4D-17, -5.0D-17, 8.8D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.145573 1 As s 2 -0.487084 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.449727D+00 + MO Center= 6.3D-18, -4.7D-17, 6.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.957680 1 As py 9 -0.408722 1 As px + 7 0.383001 1 As py 11 -0.303176 1 As pz + 6 -0.163458 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.449727D+00 + MO Center= 2.0D-16, 9.7D-17, -2.1D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.996714 1 As px 10 0.427366 1 As py + 6 0.398612 1 As px 7 0.170915 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.449727D+00 + MO Center= -1.4D-16, 2.3D-16, -1.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.041232 1 As pz 8 0.416416 1 As pz + 10 0.276275 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.869343D+00 + MO Center= -3.7D-17, -7.2D-17, -1.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.634505 1 As dyz 19 -0.370258 1 As dxy + 20 -0.268148 1 As dxz + + Vector 11 Occ=1.000000D+00 E=-1.869343D+00 + MO Center= -2.4D-16, -9.0D-17, -1.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.051408 1 As dxz 18 0.704752 1 As dxx + 23 -0.453313 1 As dzz 22 0.447702 1 As dyz + 19 0.353102 1 As dxy 21 -0.251439 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.869343D+00 + MO Center= 9.0D-17, -9.7D-17, -6.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.398018 1 As dxy 20 -0.503465 1 As dxz + 21 -0.453579 1 As dyy 23 0.391370 1 As dzz + 22 0.166968 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.869343D+00 + MO Center= -7.8D-17, 2.2D-17, 1.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.906235 1 As dxz 19 0.711575 1 As dxy + 18 -0.661813 1 As dxx 21 0.595953 1 As dyy + 22 0.196896 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.869343D+00 + MO Center= -3.7D-19, -1.5D-16, 2.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.842174 1 As dxz 23 0.776074 1 As dzz + 21 -0.602377 1 As dyy 19 -0.488664 1 As dxy + 18 -0.173697 1 As dxx 22 -0.150562 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-5.299497D-01 + MO Center= -9.0D-16, -1.4D-16, 1.1D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.619941 1 As s 5 0.501609 1 As s + 3 -0.426113 1 As s + + Vector 16 Occ=0.000000D+00 E=-5.387263D-02 + MO Center= -9.9D-16, -1.8D-15, 2.8D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.506319 1 As pz 17 -0.424552 1 As pz + 12 0.352917 1 As px 15 -0.295924 1 As px + 11 -0.217965 1 As pz 9 -0.151927 1 As px + + Vector 17 Occ=0.000000D+00 E=-5.387263D-02 + MO Center= -4.2D-17, -2.9D-16, 1.8D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.422185 1 As px 15 -0.354005 1 As px + 14 -0.326146 1 As pz 13 -0.314532 1 As py + 17 0.273476 1 As pz 16 0.263738 1 As py + 9 -0.181746 1 As px + + Vector 18 Occ=0.000000D+00 E=-5.387263D-02 + MO Center= -2.2D-16, 4.7D-16, -1.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.531017 1 As py 16 -0.445261 1 As py + 12 0.284167 1 As px 15 -0.238276 1 As px + 10 -0.228598 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.583049D-01 + MO Center= -1.8D-14, -2.9D-14, 2.5D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.209101 1 As s 4 -1.724374 1 As s + 24 -0.643131 1 As dxx 27 -0.643131 1 As dyy + 29 -0.643131 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.742453D-01 + MO Center= -3.4D-16, 1.9D-16, -2.6D-18, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.111145 1 As px 15 1.074957 1 As px + 13 -0.536861 1 As py 16 -0.519377 1 As py + 9 -0.319906 1 As px 14 0.215342 1 As pz + 17 0.208328 1 As pz 10 0.154566 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.742453D-01 + MO Center= 2.3D-15, 7.2D-15, 6.0D-15, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.934795 1 As py 16 0.904350 1 As py + 14 0.777711 1 As pz 17 0.752381 1 As pz + 12 0.300934 1 As px 15 0.291133 1 As px + 10 -0.269133 1 As py 11 -0.223908 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.742453D-01 + MO Center= 1.6D-14, 2.1D-14, -3.1D-14, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.958139 1 As pz 17 0.926934 1 As pz + 13 -0.638103 1 As py 16 -0.617320 1 As py + 12 -0.493995 1 As px 15 -0.477906 1 As px + 11 -0.275854 1 As pz 10 0.183714 1 As py + + Vector 23 Occ=0.000000D+00 E= 5.338391D-01 + MO Center= 1.2D-15, -2.3D-16, -4.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.594334 1 As dxz 20 -0.373129 1 As dxz + 27 0.359283 1 As dyy 29 -0.315975 1 As dzz + 25 -0.307325 1 As dxy 28 -0.179639 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 5.338391D-01 + MO Center= 4.5D-16, 6.1D-16, -1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.681809 1 As dxy 19 -0.393601 1 As dxy + 27 0.298724 1 As dyy 29 -0.212696 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 5.338391D-01 + MO Center= 3.7D-16, 1.6D-15, -1.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.438679 1 As dyz 29 -0.563413 1 As dzz + 24 0.344522 1 As dxx 22 -0.336701 1 As dyz + 25 -0.239289 1 As dxy 27 0.218891 1 As dyy + 26 -0.187283 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 5.338391D-01 + MO Center= -4.7D-17, 1.9D-16, 9.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.008945 1 As dyz 29 0.761551 1 As dzz + 26 0.572031 1 As dxz 24 -0.438061 1 As dxx + 27 -0.323490 1 As dyy 22 -0.236128 1 As dyz + 23 -0.178229 1 As dzz 25 0.178947 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.338391D-01 + MO Center= -4.0D-16, 3.2D-16, -6.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.850610 1 As dxx 27 -0.820077 1 As dyy + 26 0.462679 1 As dxz 25 0.343522 1 As dxy + 18 -0.199072 1 As dxx 21 0.191926 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.309590D+00 + MO Center= 2.5D-17, 6.0D-17, 2.2D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.340136 1 As s 24 -1.805265 1 As dxx + 27 -1.805265 1 As dyy 29 -1.805265 1 As dzz + 4 0.833159 1 As s 3 -0.591157 1 As s + 2 0.185629 1 As s 18 -0.157586 1 As dxx + 21 -0.157586 1 As dyy 23 -0.157586 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 8 7 9 14 + overlap 1.000 1.000 0.801 0.971 0.827 1.000 0.820 0.922 0.877 0.668 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 12 13 15 17 18 16 19 21 + overlap 0.881 0.625 0.834 0.666 1.000 0.788 0.956 0.799 1.000 0.818 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 25 24 26 27 27 28 29 + overlap 0.974 0.820 0.564 0.736 0.762 0.663 0.522 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.93E-4 2.95E-4 2.97E-4 4.95E-5 0.0 0.0 0.0 +dft: gues 1 1 1 4.50E-2 6.10E-2 6.90E-2 6.81E-2 6.81E-2 6.81E-2 6.81E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.50 0.51 0.51 0.52 0.52 0.52 8.61E-2 0.0 0.0 0.0 +dft:xcrho 54 63 66 0.11 0.11 0.12 0.11 0.11 0.12 1.74E-3 0.0 0.0 0.0 +dft:tabcd 54 63 66 0.15 0.15 0.16 0.15 0.16 0.16 2.41E-3 0.0 0.0 0.0 +dft:ebf 54 63 66 4.20E-2 4.57E-2 5.00E-2 4.54E-2 4.64E-2 4.78E-2 7.24E-4 0.0 0.0 0.0 +dft:excf 54 63 66 1.70E-2 1.85E-2 2.20E-2 1.81E-2 1.92E-2 1.99E-2 3.02E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.75E-3 3.00E-3 1.78E-3 1.78E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.68E-5 5.08E-5 8.46E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.44E-3 1.44E-3 1.44E-3 1.20E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 4.80E-3 4.81E-3 4.81E-3 8.01E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.51 0.51 0.52 0.52 0.52 0.52 8.62E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.00E-3 2.00E-3 3.67E-3 3.76E-3 3.79E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 7.50E-3 9.00E-3 1.00E-2 1.00E-2 1.00E-2 1.00E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.57 0.59 0.60 0.61 0.61 0.61 0.61 0.0 0.0 0.0 +dft:total 1 1 1 0.58 0.60 0.62 0.62 0.62 0.62 0.62 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 4.02D-05s + + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 T T T F T 0.810000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 0.190000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 51.8 + Time prior to 1st pass: 51.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.3764746471 -2.24D+03 1.80D-02 7.61D-02 51.9 + 5.84D-03 5.92D-02 + d= 0,ls=0.0,diis 2 -2235.3957399197 -1.93D-02 4.91D-03 2.41D-03 51.9 + 3.59D-03 1.43D-03 + d= 0,ls=0.0,diis 3 -2235.3972001281 -1.46D-03 1.30D-03 5.18D-04 52.0 + 6.93D-04 4.03D-04 + d= 0,ls=0.0,diis 4 -2235.3974456781 -2.46D-04 6.23D-05 5.00D-07 52.1 + 1.93D-05 1.45D-07 + d= 0,ls=0.0,diis 5 -2235.3974459665 -2.88D-07 2.02D-06 3.62D-09 52.2 + 1.05D-05 8.11D-09 + d= 0,ls=0.0,diis 6 -2235.3974459717 -5.26D-09 1.49D-07 1.94D-12 52.3 + 1.10D-07 2.33D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.397445971740 + One electron energy = -3111.347798368653 + Coulomb energy = 958.849789121014 + Exchange-Corr. energy = -82.899436724102 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000010420 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.823520D+01 + MO Center= -6.7D-18, -6.6D-18, 9.4D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.704005 1 As px 7 0.631160 1 As py + 8 0.303388 1 As pz + + Vector 6 Occ=1.000000D+00 E=-7.065117D+00 + MO Center= -1.7D-16, 1.6D-16, -1.7D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.135147 1 As s 2 -0.487855 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.123008D+00 + MO Center= 6.0D-18, -1.7D-16, 8.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.973668 1 As px 11 0.411015 1 As pz + 6 0.389188 1 As px 10 -0.239537 1 As py + 8 0.164288 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.123008D+00 + MO Center= 2.2D-16, 5.9D-17, -1.3D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.998440 1 As pz 8 0.399090 1 As pz + 9 -0.373580 1 As px 10 0.194670 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.123008D+00 + MO Center= -1.4D-16, -1.8D-17, 1.3D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.038781 1 As py 7 0.415214 1 As py + 9 0.294532 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.690344D+00 + MO Center= -2.6D-16, -1.2D-17, -3.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.988465 1 As dxx 23 -0.497358 1 As dzz + 21 -0.491107 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.690344D+00 + MO Center= -1.1D-18, -4.5D-17, -7.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.855132 1 As dyy 23 -0.852499 1 As dzz + 19 0.154371 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.690344D+00 + MO Center= 1.2D-17, 3.0D-17, -8.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.699909 1 As dyz 19 -0.207619 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.690344D+00 + MO Center= 7.8D-17, 5.1D-17, 3.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.521914 1 As dxy 20 0.745911 1 As dxz + 22 0.208426 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.690344D+00 + MO Center= -6.7D-17, -1.2D-17, 2.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.542392 1 As dxz 19 -0.747402 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-6.014370D-01 + MO Center= -1.6D-16, 7.1D-17, -3.2D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.648743 1 As s 5 0.432780 1 As s + 3 -0.417395 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.474446D-01 + MO Center= -2.9D-16, -3.3D-16, 6.0D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.816450 1 As pz 11 -0.322330 1 As pz + 17 -0.294600 1 As pz + + Vector 17 Occ=1.000000D+00 E=-2.474446D-01 + MO Center= 5.4D-16, 5.5D-16, -4.1D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.713087 1 As px 13 0.411093 1 As py + 9 -0.281523 1 As px 15 -0.257304 1 As px + 10 -0.162297 1 As py + + Vector 18 Occ=1.000000D+00 E=-2.474446D-01 + MO Center= 5.0D-16, -7.8D-16, -1.2D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.706152 1 As py 12 -0.421582 1 As px + 10 -0.278785 1 As py 16 -0.254801 1 As py + 9 0.166438 1 As px 15 0.152120 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.769434D-01 + MO Center= -4.6D-14, 5.6D-14, -5.5D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.100746 1 As s 4 -1.743508 1 As s + 24 -0.580443 1 As dxx 27 -0.580443 1 As dyy + 29 -0.580443 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.822539D-01 + MO Center= 2.2D-14, -6.3D-14, 2.8D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.215897 1 As py 13 1.065211 1 As py + 15 -0.412861 1 As px 12 -0.361695 1 As px + 10 -0.293111 1 As py + + Vector 21 Occ=0.000000D+00 E= 1.822539D-01 + MO Center= -9.9D-15, -3.5D-15, 8.3D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.964077 1 As px 12 0.844599 1 As px + 17 -0.783373 1 As pz 14 -0.686289 1 As pz + 16 0.325198 1 As py 13 0.284896 1 As py + 9 -0.232406 1 As px 11 0.188844 1 As pz + + Vector 22 Occ=0.000000D+00 E= 1.822539D-01 + MO Center= 3.4D-14, 1.2D-14, 4.7D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.017442 1 As pz 14 0.891350 1 As pz + 15 0.740927 1 As px 12 0.649103 1 As px + 16 0.254385 1 As py 11 -0.245270 1 As pz + 13 0.222859 1 As py 9 -0.178612 1 As px + + Vector 23 Occ=0.000000D+00 E= 3.737099D-01 + MO Center= 1.4D-16, 3.4D-16, -3.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.012329 1 As dzz 27 -0.605386 1 As dyy + 24 -0.406943 1 As dxx 23 -0.248656 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 3.737099D-01 + MO Center= 3.1D-17, -1.4D-16, -7.5D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.720656 1 As dxy 19 -0.422641 1 As dxy + 28 0.305015 1 As dyz 26 0.181462 1 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.737099D-01 + MO Center= 1.2D-16, 2.3D-17, -1.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.572056 1 As dxz 28 -0.400047 1 As dyz + 20 -0.386141 1 As dxz 24 0.385135 1 As dxx + 27 -0.305570 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 3.737099D-01 + MO Center= 2.1D-16, 9.4D-18, -1.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.869033 1 As dyz 26 0.785187 1 As dxz + 24 -0.676670 1 As dxx 27 0.581896 1 As dyy + 25 -0.380759 1 As dxy 22 -0.213459 1 As dyz + 20 -0.192864 1 As dxz 18 0.166209 1 As dxx + + Vector 27 Occ=0.000000D+00 E= 3.737099D-01 + MO Center= 7.1D-17, -2.7D-17, 1.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.452329 1 As dyz 24 0.507207 1 As dxx + 27 -0.489018 1 As dyy 22 -0.356733 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.170965D+00 + MO Center= 2.0D-16, -7.4D-17, -2.4D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.444359 1 As s 24 -1.822226 1 As dxx + 27 -1.822226 1 As dyy 29 -1.822226 1 As dzz + 4 0.768870 1 As s 3 -0.620732 1 As s + 2 0.180455 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.822984D+01 + MO Center= 3.0D-18, -2.4D-17, -1.3D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.934409 1 As py 8 0.335228 1 As pz + + Vector 6 Occ=1.000000D+00 E=-7.057119D+00 + MO Center= 4.0D-17, -4.3D-17, 1.0D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.134659 1 As s 2 -0.488026 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.113149D+00 + MO Center= 4.6D-17, -7.8D-17, -2.5D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.847703 1 As py 11 -0.642059 1 As pz + 7 0.338825 1 As py 8 -0.256629 1 As pz + 9 0.210354 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.113149D+00 + MO Center= -2.3D-17, -2.1D-17, 9.3D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.735150 1 As pz 10 0.665480 1 As py + 9 -0.437928 1 As px 8 0.293837 1 As pz + 7 0.265990 1 As py 6 -0.175039 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.113149D+00 + MO Center= 1.3D-16, -5.6D-17, -8.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.969051 1 As px 11 0.471598 1 As pz + 6 0.387327 1 As px 8 0.188496 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.679888D+00 + MO Center= -7.5D-18, 9.1D-17, -2.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.988200 1 As dyy 23 -0.533873 1 As dzz + 18 -0.454327 1 As dxx + + Vector 11 Occ=1.000000D+00 E=-1.679888D+00 + MO Center= -6.0D-17, 1.8D-17, -6.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.659834 1 As dxz 19 -0.430632 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.679888D+00 + MO Center= -7.1D-17, -2.8D-17, -6.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.819259 1 As dxx 23 -0.751231 1 As dzz + 22 -0.670446 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.679888D+00 + MO Center= 1.9D-17, -3.0D-16, 5.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.453719 1 As dxy 22 0.798660 1 As dyz + 20 0.387347 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.679888D+00 + MO Center= 6.2D-17, 8.6D-17, -1.6D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.361359 1 As dyz 19 -0.801791 1 As dxy + 23 -0.347885 1 As dzz 18 0.298853 1 As dxx + 20 -0.177760 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-5.014171D-01 + MO Center= -3.9D-16, 2.5D-16, 4.8D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.638479 1 As s 5 0.498546 1 As s + 3 -0.433946 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.181326D-01 + MO Center= -3.6D-15, 2.7D-15, 2.2D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.699319 1 As pz 17 -0.415328 1 As pz + 11 -0.288363 1 As pz + + Vector 17 Occ=0.000000D+00 E=-1.181326D-01 + MO Center= -5.8D-17, 4.9D-16, -8.5D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.651207 1 As px 15 -0.386754 1 As px + 9 -0.268524 1 As px 13 -0.255432 1 As py + 16 0.151702 1 As py + + Vector 18 Occ=0.000000D+00 E=-1.181326D-01 + MO Center= -4.5D-16, -4.5D-16, 2.4D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.665924 1 As py 16 -0.395494 1 As py + 10 -0.274592 1 As py 12 0.257576 1 As px + 15 -0.152975 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.064366D-01 + MO Center= -4.0D-14, 1.3D-13, 7.5D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.143429 1 As s 4 -1.736225 1 As s + 24 -0.605740 1 As dxx 27 -0.605740 1 As dyy + 29 -0.605740 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.132219D-01 + MO Center= 1.4D-14, 2.2D-15, 9.9D-16, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.230093 1 As px 12 1.183541 1 As px + 9 -0.334825 1 As px 16 0.194207 1 As py + 13 0.186857 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.132219D-01 + MO Center= 1.8D-14, -1.2D-13, 1.2D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.228692 1 As py 13 1.182192 1 As py + 10 -0.334444 1 As py 15 -0.185499 1 As px + 12 -0.178479 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.132219D-01 + MO Center= 7.3D-15, -7.4D-15, -8.8D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.239556 1 As pz 14 1.192645 1 As pz + 11 -0.337401 1 As pz + + Vector 23 Occ=0.000000D+00 E= 4.509168D-01 + MO Center= 5.1D-17, 1.4D-16, -3.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.273000 1 As dyz 29 -0.690248 1 As dzz + 24 0.444441 1 As dxx 22 -0.304944 1 As dyz + 27 0.245807 1 As dyy 25 0.180963 1 As dxy + 23 0.165347 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 4.509168D-01 + MO Center= 2.5D-16, -2.2D-16, 3.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.404973 1 As dxy 28 -0.705163 1 As dyz + 26 -0.386149 1 As dxz 29 -0.359694 1 As dzz + 27 0.353522 1 As dyy 19 -0.336558 1 As dxy + 22 0.168920 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 4.509168D-01 + MO Center= 1.0D-15, -2.6D-15, -2.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.976119 1 As dyz 25 0.889095 1 As dxy + 29 0.640734 1 As dzz 24 -0.516562 1 As dxx + 22 -0.233827 1 As dyz 19 -0.212980 1 As dxy + 23 -0.153486 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 4.509168D-01 + MO Center= 2.6D-15, -7.2D-17, 1.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.683398 1 As dxz 20 -0.403254 1 As dxz + 25 0.397714 1 As dxy 28 -0.240182 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 4.509168D-01 + MO Center= -1.6D-16, -4.2D-16, -1.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.908303 1 As dyy 24 -0.745954 1 As dxx + 25 -0.416826 1 As dxy 26 0.372692 1 As dxz + 21 -0.217582 1 As dyy 18 0.178691 1 As dxx + 29 -0.162349 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.209151D+00 + MO Center= 3.5D-17, -3.1D-16, -2.5D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.398496 1 As s 24 -1.815076 1 As dxx + 27 -1.815076 1 As dyy 29 -1.815076 1 As dzz + 4 0.786143 1 As s 3 -0.610014 1 As s + 2 0.181074 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 3 5 6 9 8 7 12 + overlap 1.000 1.000 0.751 0.641 0.718 1.000 0.944 0.874 0.853 0.805 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 14 13 11 15 16 18 17 19 21 + overlap 0.885 0.828 0.899 0.980 1.000 0.959 0.772 0.739 1.000 0.975 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 23 24 26 27 23 28 29 + overlap 0.733 0.751 0.700 0.686 0.938 0.803 0.656 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7504 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.93E-4 2.95E-4 2.97E-4 4.94E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.42E-2 6.70E-2 6.78E-2 6.78E-2 6.78E-2 6.78E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.51 0.52 0.52 0.52 0.52 0.52 8.73E-2 0.0 0.0 0.0 +dft:xcrho 60 63 72 0.11 0.11 0.11 0.11 0.11 0.11 1.56E-3 0.0 0.0 0.0 +dft:tabcd 60 63 72 0.15 0.15 0.15 0.15 0.15 0.16 2.18E-3 0.0 0.0 0.0 +dft:ebf 60 63 72 4.40E-2 4.75E-2 4.90E-2 4.58E-2 4.65E-2 4.76E-2 6.61E-4 0.0 0.0 0.0 +dft:excf 60 63 72 2.60E-2 2.92E-2 3.20E-2 2.97E-2 3.12E-2 3.27E-2 4.54E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.75E-3 2.00E-3 1.77E-3 1.78E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.53E-5 4.87E-5 5.29E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.00E-3 5.00E-3 4.80E-3 4.80E-3 4.80E-3 8.01E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.51 0.52 0.52 0.52 0.52 0.52 8.74E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.75E-3 3.00E-3 3.69E-3 3.79E-3 3.90E-3 4.28E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 6.50E-3 1.00E-2 9.73E-3 9.75E-3 9.76E-3 9.76E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.60 0.60 0.60 0.61 0.61 0.61 0.61 0.0 0.0 0.0 +dft:total 1 1 1 0.61 0.62 0.62 0.63 0.63 0.63 0.63 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F T F F F 0.810000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 1.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F T 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1986 Correlation Functional 0.810 non-local + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 52.4 + Time prior to 1st pass: 52.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2236.1230642207 -2.24D+03 1.84D-02 6.93D-02 52.5 + 5.88D-03 5.13D-02 + d= 0,ls=0.0,diis 2 -2236.1435816326 -2.05D-02 4.43D-03 2.39D-03 52.6 + 3.35D-03 1.46D-03 + d= 0,ls=0.0,diis 3 -2236.1449422670 -1.36D-03 1.13D-03 4.35D-04 52.7 + 6.08D-04 3.63D-04 + d= 0,ls=0.0,diis 4 -2236.1451337753 -1.92D-04 5.31D-05 3.55D-07 52.7 + 3.44D-05 1.30D-07 + d= 0,ls=0.0,diis 5 -2236.1451340174 -2.42D-07 2.52D-06 3.70D-09 52.8 + 1.09D-05 9.44D-09 + d= 0,ls=0.0,diis 6 -2236.1451340234 -6.02D-09 1.51D-07 1.63D-12 52.9 + 1.78D-07 5.42D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2236.145134023442 + One electron energy = -3111.564506235045 + Coulomb energy = 959.076833258178 + Exchange-Corr. energy = -83.657461046574 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000009943 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.824827D+01 + MO Center= -2.0D-17, -2.7D-17, 8.8D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.869211 1 As px 8 0.426476 1 As pz + 7 0.220455 1 As py + + Vector 6 Occ=1.000000D+00 E=-7.094271D+00 + MO Center= -3.2D-17, 2.0D-17, -2.8D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136470 1 As s 2 -0.487765 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.149209D+00 + MO Center= 1.4D-16, -5.5D-17, 4.6D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.925514 1 As pz 9 0.517248 1 As px + 8 0.369953 1 As pz 10 -0.224559 1 As py + 6 0.206758 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.149209D+00 + MO Center= -5.6D-17, -1.1D-16, 2.3D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.938325 1 As py 11 0.419643 1 As pz + 7 0.375074 1 As py 9 -0.343503 1 As px + 8 0.167743 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.149209D+00 + MO Center= -2.0D-16, 1.8D-16, -1.1D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.888262 1 As px 10 0.493627 1 As py + 11 -0.376658 1 As pz 6 0.355062 1 As px + 7 0.197316 1 As py 8 -0.150561 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.714254D+00 + MO Center= 2.1D-16, 2.5D-18, -1.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.889607 1 As dxx 21 -0.801391 1 As dyy + 22 0.232590 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-1.714254D+00 + MO Center= -1.7D-16, 7.6D-17, -1.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.475004 1 As dxy 20 0.674269 1 As dxz + 22 0.554848 1 As dyz + + Vector 12 Occ=1.000000D+00 E=-1.714254D+00 + MO Center= -3.5D-17, 3.4D-17, 1.7D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.465478 1 As dyz 19 -0.633501 1 As dxy + 23 0.347922 1 As dzz 18 -0.242022 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-1.714254D+00 + MO Center= -4.6D-17, 2.1D-17, 1.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.922341 1 As dzz 21 -0.570389 1 As dyy + 22 -0.560932 1 As dyz 18 -0.351951 1 As dxx + 19 0.168919 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.714254D+00 + MO Center= -2.8D-17, -2.0D-17, -4.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.570920 1 As dxz 19 -0.581794 1 As dxy + 22 -0.346332 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-6.267965D-01 + MO Center= -9.1D-17, -4.2D-16, -7.0D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.645614 1 As s 5 0.427248 1 As s + 3 -0.415452 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.732744D-01 + MO Center= -1.1D-15, 2.2D-15, -9.8D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.611373 1 As pz 13 0.426852 1 As py + 12 -0.376005 1 As px 11 -0.240702 1 As pz + 17 -0.213929 1 As pz 10 -0.168055 1 As py + + Vector 17 Occ=1.000000D+00 E=-2.732744D-01 + MO Center= 2.3D-15, 2.5D-16, 1.6D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.688587 1 As px 14 0.468106 1 As pz + 9 -0.271102 1 As px 15 -0.240948 1 As px + 11 -0.184297 1 As pz 17 -0.163798 1 As pz + + Vector 18 Occ=1.000000D+00 E=-2.732744D-01 + MO Center= 1.8D-15, 9.4D-17, -1.7D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.714894 1 As py 14 -0.323201 1 As pz + 12 0.286054 1 As px 10 -0.281459 1 As py + 16 -0.250153 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.553056D-01 + MO Center= -1.0D-14, -7.5D-14, 3.7D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.090747 1 As s 4 -1.746999 1 As s + 24 -0.575223 1 As dxx 27 -0.575223 1 As dyy + 29 -0.575223 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.655092D-01 + MO Center= -2.4D-14, 6.5D-14, -5.5D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.203056 1 As py 13 1.048454 1 As py + 15 -0.442451 1 As px 12 -0.385592 1 As px + 10 -0.287863 1 As py + + Vector 21 Occ=0.000000D+00 E= 1.655092D-01 + MO Center= 3.4D-14, 1.2D-14, -3.2D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.204826 1 As px 12 1.049996 1 As px + 16 0.433544 1 As py 13 0.377831 1 As py + 9 -0.288287 1 As px + + Vector 22 Occ=0.000000D+00 E= 1.655092D-01 + MO Center= -1.8D-15, -3.2D-15, -2.9D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.276598 1 As pz 14 1.112545 1 As pz + 11 -0.305460 1 As pz + + Vector 23 Occ=0.000000D+00 E= 3.458467D-01 + MO Center= 1.7D-15, -5.8D-17, 4.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.937521 1 As dxy 24 -0.691933 1 As dxx + 26 0.627976 1 As dxz 28 0.575672 1 As dyz + 29 0.493147 1 As dzz 19 -0.230242 1 As dxy + 27 0.198786 1 As dyy 18 0.169929 1 As dxx + 20 -0.154222 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 3.458467D-01 + MO Center= 1.2D-16, 8.6D-16, 1.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.887108 1 As dzz 27 -0.756376 1 As dyy + 26 -0.379917 1 As dxz 25 -0.346414 1 As dxy + 28 -0.333179 1 As dyz 23 -0.217861 1 As dzz + 21 0.185755 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 3.458467D-01 + MO Center= 2.9D-16, -8.4D-17, 1.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.139431 1 As dxz 24 0.627870 1 As dxx + 27 -0.589535 1 As dyy 28 0.577022 1 As dyz + 20 -0.279828 1 As dxz 18 -0.154196 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 3.458467D-01 + MO Center= -2.3D-16, 3.3D-16, 4.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.514195 1 As dyz 26 -0.873570 1 As dxz + 22 -0.371864 1 As dyz 25 -0.239281 1 As dxy + 20 0.214536 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 3.458467D-01 + MO Center= -1.7D-15, -2.5D-15, 5.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.435806 1 As dxy 26 -0.726320 1 As dxz + 24 0.386254 1 As dxx 19 -0.352613 1 As dxy + 27 -0.281856 1 As dyy 28 -0.243955 1 As dyz + 20 0.178374 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.149175D+00 + MO Center= -9.2D-18, 2.5D-16, -7.2D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.453404 1 As s 24 -1.823591 1 As dxx + 27 -1.823591 1 As dyy 29 -1.823591 1 As dzz + 4 0.765462 1 As s 3 -0.622558 1 As s + 2 0.180197 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.824302D+01 + MO Center= 5.6D-18, -4.5D-17, -4.3D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.736492 1 As py 8 0.661575 1 As pz + + Vector 6 Occ=1.000000D+00 E=-7.086409D+00 + MO Center= 1.5D-16, -1.6D-17, -1.3D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136105 1 As s 2 -0.487958 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.139364D+00 + MO Center= -6.9D-17, 7.1D-17, 9.9D-18, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.778647 1 As px 11 0.692186 1 As pz + 6 0.311230 1 As px 10 -0.300075 1 As py + 8 0.276671 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.139364D+00 + MO Center= 8.2D-17, -3.6D-16, -5.4D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.018020 1 As py 7 0.406910 1 As py + 9 0.372268 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.139364D+00 + MO Center= 8.6D-17, 6.4D-17, 2.4D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.834162 1 As pz 9 -0.656189 1 As px + 8 0.333420 1 As pz 6 -0.262283 1 As px + 10 0.221466 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.703330D+00 + MO Center= -6.9D-17, 3.8D-17, 7.1D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.960069 1 As dxx 21 -0.695459 1 As dyy + 23 -0.264611 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.703330D+00 + MO Center= 4.2D-17, 3.6D-17, -1.6D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.639536 1 As dxz 22 -0.382729 1 As dyz + 23 -0.171072 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-1.703330D+00 + MO Center= 1.3D-17, 3.0D-17, -8.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.940238 1 As dzz 21 -0.691604 1 As dyy + 20 0.293390 1 As dxz 18 -0.248634 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-1.703330D+00 + MO Center= -1.7D-17, -6.6D-17, 7.6D-19, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.665331 1 As dyz 20 0.409459 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.703330D+00 + MO Center= 1.2D-16, -1.1D-16, -1.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.710361 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-5.162605D-01 + MO Center= 2.0D-16, 2.1D-16, -7.0D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643506 1 As s 5 0.488092 1 As s + 3 -0.433389 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.307836D-01 + MO Center= 1.6D-15, -2.4D-15, 3.2D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.592262 1 As py 16 -0.333090 1 As py + 12 -0.314276 1 As px 14 -0.284099 1 As pz + 10 -0.242489 1 As py 15 0.176750 1 As px + 17 0.159778 1 As pz + + Vector 17 Occ=0.000000D+00 E=-1.307836D-01 + MO Center= 4.4D-16, 3.0D-16, -6.3D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.562900 1 As px 13 0.405151 1 As py + 15 -0.316577 1 As px 9 -0.230468 1 As px + 16 -0.227858 1 As py 14 0.221927 1 As pz + 10 -0.165880 1 As py + + Vector 18 Occ=0.000000D+00 E=-1.307836D-01 + MO Center= -1.7D-15, 1.3D-15, 1.6D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.632686 1 As pz 17 -0.355825 1 As pz + 12 -0.338570 1 As px 11 -0.259040 1 As pz + 15 0.190413 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.982545D-01 + MO Center= -4.0D-14, 1.1D-14, -2.1D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.133743 1 As s 4 -1.737110 1 As s + 24 -0.599756 1 As dxx 27 -0.599756 1 As dyy + 29 -0.599756 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.051053D-01 + MO Center= 5.4D-16, 3.2D-15, 8.6D-16, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.184523 1 As py 13 1.127292 1 As py + 17 0.330155 1 As pz 10 -0.317630 1 As py + 14 0.314203 1 As pz 15 0.241942 1 As px + 12 0.230253 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.051053D-01 + MO Center= 4.1D-16, 1.1D-16, -6.3D-16, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.069959 1 As pz 14 1.018263 1 As pz + 15 -0.630148 1 As px 12 -0.599702 1 As px + 11 -0.286910 1 As pz 9 0.168974 1 As px + 16 -0.169514 1 As py 13 -0.161324 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.051053D-01 + MO Center= 3.8D-14, -1.3D-14, 2.0D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.055941 1 As px 12 1.004922 1 As px + 17 0.562867 1 As pz 14 0.535671 1 As pz + 16 -0.372564 1 As py 13 -0.354563 1 As py + 9 -0.283151 1 As px 11 -0.150933 1 As pz + + Vector 23 Occ=0.000000D+00 E= 4.365928D-01 + MO Center= -1.2D-15, 3.8D-16, -8.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.628639 1 As dxy 26 -0.617510 1 As dxz + 19 -0.388846 1 As dxy 28 -0.234659 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 4.365928D-01 + MO Center= 2.0D-16, 8.3D-17, 2.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.004859 1 As dxx 29 -0.649134 1 As dzz + 27 -0.355725 1 As dyy 18 -0.239915 1 As dxx + 23 0.154984 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 4.365928D-01 + MO Center= 1.4D-16, 1.4D-15, -9.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.948660 1 As dyy 29 -0.774745 1 As dzz + 26 0.228008 1 As dxz 21 -0.226498 1 As dyy + 23 0.184974 1 As dzz 24 -0.173915 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 4.365928D-01 + MO Center= -5.0D-16, 1.0D-16, -6.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.516909 1 As dyz 26 0.748232 1 As dxz + 25 0.512017 1 As dxy 22 -0.362170 1 As dyz + 20 -0.178644 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 4.365928D-01 + MO Center= 1.0D-15, -8.0D-16, -2.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.458090 1 As dxz 28 -0.877189 1 As dyz + 25 0.445081 1 As dxy 20 -0.348127 1 As dxz + 22 0.209433 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.196819D+00 + MO Center= 1.9D-16, -3.2D-16, 2.2D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.408284 1 As s 24 -1.816648 1 As dxx + 27 -1.816648 1 As dyy 29 -1.816648 1 As dzz + 4 0.779766 1 As s 3 -0.612423 1 As s + 2 0.180244 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 8 10 + overlap 1.000 1.000 0.851 0.695 0.778 1.000 0.945 0.712 0.702 0.969 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 13 12 11 15 18 17 16 19 20 + overlap 0.859 0.833 0.939 0.946 1.000 0.928 0.762 0.696 1.000 0.794 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 21 24 25 26 27 23 28 29 + overlap 0.646 0.801 0.677 0.900 0.587 0.865 0.892 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 4.30E-4 4.33E-4 4.36E-4 7.26E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.50E-2 6.70E-2 6.76E-2 6.77E-2 6.77E-2 6.77E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.52 0.52 0.52 0.53 0.53 0.53 8.76E-2 0.0 0.0 0.0 +dft:xcrho 48 63 90 0.10 0.11 0.12 0.11 0.11 0.11 1.26E-3 0.0 0.0 0.0 +dft:tabcd 48 63 90 0.15 0.15 0.15 0.15 0.15 0.15 1.72E-3 0.0 0.0 0.0 +dft:ebf 48 63 90 4.60E-2 4.80E-2 5.00E-2 4.58E-2 4.64E-2 4.72E-2 5.24E-4 0.0 0.0 0.0 +dft:excf 48 63 90 3.40E-2 3.57E-2 3.90E-2 3.44E-2 3.54E-2 3.73E-2 4.14E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 1.76E-3 1.76E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.82E-5 4.91E-5 5.17E-5 8.62E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 1.45E-3 1.45E-3 1.46E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 4.81E-3 4.81E-3 4.81E-3 8.02E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.52 0.52 0.52 0.53 0.53 0.53 8.78E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 4.25E-3 5.00E-3 3.88E-3 3.97E-3 4.01E-3 4.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.50E-3 1.00E-2 9.88E-3 9.89E-3 9.90E-3 9.90E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.60 0.60 0.61 0.62 0.62 0.62 0.62 0.0 0.0 0.0 +dft:total 1 1 1 0.61 0.62 0.62 0.63 0.63 0.63 0.63 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 0.810000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F T 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1991 Correlation Functional 0.810 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 53.0 + Time prior to 1st pass: 53.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.3503943542 -2.24D+03 1.81D-02 7.38D-02 53.1 + 5.89D-03 5.62D-02 + d= 0,ls=0.0,diis 2 -2235.3705203386 -2.01D-02 4.36D-03 2.31D-03 53.2 + 3.09D-03 1.30D-03 + d= 0,ls=0.0,diis 3 -2235.3717726555 -1.25D-03 1.13D-03 4.28D-04 53.3 + 5.90D-04 3.50D-04 + d= 0,ls=0.0,diis 4 -2235.3719606183 -1.88D-04 5.49D-05 3.50D-07 53.4 + 3.31D-05 1.24D-07 + d= 0,ls=0.0,diis 5 -2235.3719608670 -2.49D-07 2.50D-06 3.92D-09 53.5 + 1.20D-05 1.02D-08 + d= 0,ls=0.0,diis 6 -2235.3719608738 -6.71D-09 2.17D-07 4.84D-12 53.6 + 2.13D-07 4.62D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.371960873756 + One electron energy = -3111.531490091750 + Coulomb energy = 959.042426563124 + Exchange-Corr. energy = -82.882897345130 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000010064 + + Total iterative time = 0.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.823012D+01 + MO Center= 2.5D-17, 1.2D-17, 1.4D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.900491 1 As px 8 0.400927 1 As pz + + Vector 6 Occ=1.000000D+00 E=-7.072342D+00 + MO Center= 2.3D-16, -1.4D-16, -8.2D-18, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.137091 1 As s 2 -0.487734 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.128339D+00 + MO Center= -1.0D-16, -3.1D-17, 2.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.861765 1 As pz 10 0.581797 1 As py + 8 0.344455 1 As pz 9 -0.305769 1 As px + 7 0.232549 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.128339D+00 + MO Center= 8.1D-17, 3.2D-16, -2.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.875761 1 As py 11 -0.629376 1 As pz + 7 0.350050 1 As py 8 -0.251567 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.128339D+00 + MO Center= -1.5D-16, -1.3D-16, 1.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.034204 1 As px 6 0.413381 1 As px + 10 0.263013 1 As py 11 0.189387 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.693061D+00 + MO Center= -6.1D-17, -1.3D-17, 4.0D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.920659 1 As dxx 21 -0.751182 1 As dyy + 20 0.200086 1 As dxz 23 -0.169477 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.693061D+00 + MO Center= -2.6D-17, -6.7D-17, 1.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.089586 1 As dxz 19 -0.731442 1 As dxy + 22 0.584915 1 As dyz 23 -0.520480 1 As dzz + 21 0.389766 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.693061D+00 + MO Center= -2.2D-17, 8.1D-18, -4.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.121771 1 As dxy 22 -0.641327 1 As dyz + 23 -0.628961 1 As dzz 21 0.446746 1 As dyy + 18 0.182215 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-1.693061D+00 + MO Center= -2.3D-17, 9.6D-18, -8.9D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.202237 1 As dxz 22 -0.947438 1 As dyz + 23 0.445368 1 As dzz 21 -0.237672 1 As dyy + 18 -0.207696 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-1.693061D+00 + MO Center= -2.7D-17, -4.3D-17, -6.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.134479 1 As dyz 19 1.062420 1 As dxy + 20 0.503802 1 As dxz 23 0.296333 1 As dzz + 18 -0.200848 1 As dxx + + Vector 15 Occ=1.000000D+00 E=-6.070999D-01 + MO Center= -7.0D-16, 1.2D-16, -2.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.642514 1 As s 5 0.425458 1 As s + 3 -0.414307 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.545263D-01 + MO Center= -3.0D-16, 8.2D-16, 2.3D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.787042 1 As pz 11 -0.309982 1 As pz + 17 -0.277576 1 As pz 13 0.274070 1 As py + + Vector 17 Occ=1.000000D+00 E=-2.545263D-01 + MO Center= -2.9D-16, -3.0D-15, 1.1D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.782165 1 As py 10 -0.308062 1 As py + 16 -0.275856 1 As py 14 -0.270422 1 As pz + + Vector 18 Occ=1.000000D+00 E=-2.545263D-01 + MO Center= -5.5D-16, -1.0D-16, 1.8D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.827449 1 As px 9 -0.325897 1 As px + 15 -0.291827 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.758337D-01 + MO Center= -7.6D-14, 2.5D-14, 5.3D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.090923 1 As s 4 -1.747618 1 As s + 24 -0.575591 1 As dxx 27 -0.575591 1 As dyy + 29 -0.575591 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.834633D-01 + MO Center= 7.6D-14, 3.8D-15, -2.1D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.283162 1 As px 12 1.119761 1 As px + 9 -0.307524 1 As px + + Vector 21 Occ=0.000000D+00 E= 1.834633D-01 + MO Center= 2.6D-16, -1.7D-14, -1.6D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.934664 1 As py 17 0.881987 1 As pz + 13 0.815642 1 As py 14 0.769673 1 As pz + 10 -0.224002 1 As py 11 -0.211378 1 As pz + + Vector 22 Occ=0.000000D+00 E= 1.834633D-01 + MO Center= 6.7D-16, -9.0D-15, 9.6D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.934160 1 As pz 16 0.879934 1 As py + 14 -0.815202 1 As pz 13 0.767881 1 As py + 11 0.223882 1 As pz 10 -0.210886 1 As py + + Vector 23 Occ=0.000000D+00 E= 3.634537D-01 + MO Center= -8.3D-17, -2.1D-16, 7.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.991344 1 As dzz 27 -0.658000 1 As dyy + 24 -0.333344 1 As dxx 23 -0.243481 1 As dzz + 25 -0.200557 1 As dxy 21 0.161610 1 As dyy + 26 -0.152498 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 3.634537D-01 + MO Center= 3.6D-17, -4.8D-17, 1.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.578950 1 As dxy 19 -0.387802 1 As dxy + 24 -0.372569 1 As dxx 28 0.337991 1 As dyz + 26 -0.319544 1 As dxz 27 0.207512 1 As dyy + 29 0.165056 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 3.634537D-01 + MO Center= 2.3D-16, -1.8D-16, -1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.843916 1 As dxx 27 -0.678042 1 As dyy + 25 0.578742 1 As dxy 26 -0.524552 1 As dxz + 28 -0.344467 1 As dyz 18 -0.207272 1 As dxx + 21 0.166532 1 As dyy 29 -0.165874 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 3.634537D-01 + MO Center= -7.0D-17, -2.7D-16, 4.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.697747 1 As dyz 22 -0.416979 1 As dyz + 24 0.220684 1 As dxx 25 -0.220881 1 As dxy + 27 -0.212151 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 3.634537D-01 + MO Center= 3.5D-16, -1.1D-16, -2.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.648690 1 As dxz 25 0.458931 1 As dxy + 20 -0.404930 1 As dxz 27 -0.248550 1 As dyy + 24 0.178128 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.168020D+00 + MO Center= 1.0D-16, -2.5D-16, -3.2D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.453578 1 As s 24 -1.823542 1 As dxx + 27 -1.823542 1 As dyy 29 -1.823542 1 As dzz + 4 0.767029 1 As s 3 -0.622660 1 As s + 2 0.180529 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.822487D+01 + MO Center= -4.3D-17, -7.2D-18, 7.2D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.883605 1 As pz 6 -0.438093 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.064452D+00 + MO Center= -3.3D-17, -2.3D-18, -7.5D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136754 1 As s 2 -0.487932 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.118433D+00 + MO Center= -1.8D-16, 2.4D-17, 1.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.862080 1 As px 10 -0.525572 1 As py + 11 0.395170 1 As pz 6 0.344562 1 As px + 7 -0.210064 1 As py 8 0.157945 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.118433D+00 + MO Center= 2.3D-18, -9.4D-18, -6.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.971931 1 As pz 9 -0.477643 1 As px + 8 0.388468 1 As pz 6 -0.190908 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.118433D+00 + MO Center= 8.4D-17, 6.4D-17, -1.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.946872 1 As py 9 0.451932 1 As px + 7 0.378452 1 As py 11 0.273420 1 As pz + 6 0.180631 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.681949D+00 + MO Center= 6.6D-17, 2.3D-17, -5.2D-19, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.904038 1 As dxx 21 -0.802110 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.681949D+00 + MO Center= 1.4D-16, -3.1D-17, -1.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.477795 1 As dxz 23 0.447115 1 As dzz + 22 -0.402594 1 As dyz 21 -0.234433 1 As dyy + 18 -0.212681 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-1.681949D+00 + MO Center= -6.3D-18, -5.7D-18, 2.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.879763 1 As dzz 20 -0.742607 1 As dxz + 21 -0.534135 1 As dyy 18 -0.345629 1 As dxx + 22 0.195420 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.681949D+00 + MO Center= 3.9D-18, -1.4D-18, -5.2D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.400838 1 As dxy 22 0.925138 1 As dyz + 20 0.357140 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.681949D+00 + MO Center= 5.9D-17, -1.2D-16, -7.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.376018 1 As dyz 19 -0.985199 1 As dxy + 20 0.299972 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-4.928289D-01 + MO Center= -1.2D-16, 4.3D-16, -3.7D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.648822 1 As s 5 0.474106 1 As s + 3 -0.432041 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.054739D-01 + MO Center= 3.4D-16, -2.3D-16, -1.6D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.562059 1 As px 13 -0.483181 1 As py + 15 -0.299909 1 As px 16 0.257820 1 As py + 9 -0.228773 1 As px 10 0.196668 1 As py + + Vector 17 Occ=0.000000D+00 E=-1.054739D-01 + MO Center= 7.1D-17, 2.5D-16, -2.2D-15, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.741016 1 As pz 17 -0.395398 1 As pz + 11 -0.301613 1 As pz + + Vector 18 Occ=0.000000D+00 E=-1.054739D-01 + MO Center= -4.7D-16, -2.3D-17, 3.3D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.562302 1 As py 12 0.482904 1 As px + 16 -0.300038 1 As py 15 -0.257673 1 As px + 10 -0.228872 1 As py 9 -0.196555 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.301451D-01 + MO Center= -5.6D-14, 6.6D-14, -1.7D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.125123 1 As s 4 -1.737349 1 As s + 24 -0.594301 1 As dxx 27 -0.594301 1 As dyy + 29 -0.594301 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.331870D-01 + MO Center= 1.2D-13, -2.1D-14, 1.0D-13, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.949862 1 As px 12 0.894593 1 As px + 17 0.807508 1 As pz 14 0.760523 1 As pz + 9 -0.251223 1 As px 11 -0.213573 1 As pz + 16 -0.165986 1 As py 13 -0.156328 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.331870D-01 + MO Center= -3.5D-14, 3.0D-14, 4.7D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.900853 1 As pz 14 0.848436 1 As pz + 15 -0.665940 1 As px 12 -0.627192 1 As px + 16 0.571703 1 As py 13 0.538439 1 As py + 11 -0.238261 1 As pz 9 0.176130 1 As px + 10 -0.151206 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.331870D-01 + MO Center= -3.2D-14, -7.4D-14, 2.3D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.107908 1 As py 13 1.043444 1 As py + 15 0.485946 1 As px 12 0.457671 1 As px + 17 -0.343878 1 As pz 14 -0.323870 1 As pz + 10 -0.293024 1 As py + + Vector 23 Occ=0.000000D+00 E= 4.599982D-01 + MO Center= 1.0D-16, -2.3D-16, -1.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.626690 1 As dyz 22 -0.388037 1 As dyz + 27 0.329288 1 As dyy 25 -0.307444 1 As dxy + 29 -0.237192 1 As dzz 26 -0.205753 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 4.599982D-01 + MO Center= -1.8D-16, 1.4D-17, 1.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.853700 1 As dzz 26 0.829600 1 As dxz + 27 -0.469780 1 As dyy 28 0.469786 1 As dyz + 24 -0.383920 1 As dxx 23 -0.203645 1 As dzz + 20 -0.197896 1 As dxz 25 -0.163114 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 4.599982D-01 + MO Center= 8.4D-17, -2.5D-16, 1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.948779 1 As dxz 24 0.820109 1 As dxx + 25 -0.422927 1 As dxy 27 -0.411470 1 As dyy + 29 -0.408639 1 As dzz 20 -0.226326 1 As dxz + 18 -0.195632 1 As dxx 28 0.180354 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.599982D-01 + MO Center= -8.2D-17, -4.8D-16, 3.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.031983 1 As dxz 27 0.720975 1 As dyy + 25 -0.554589 1 As dxy 24 -0.463305 1 As dxx + 28 -0.393782 1 As dyz 29 -0.257670 1 As dzz + 20 -0.246173 1 As dxz 21 -0.171984 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 4.599982D-01 + MO Center= 3.8D-16, -2.2D-16, -4.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.588005 1 As dxy 26 0.658469 1 As dxz + 19 -0.378809 1 As dxy 28 0.273698 1 As dyz + 20 -0.157074 1 As dxz 27 0.157703 1 As dyy + 29 -0.157051 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.221685D+00 + MO Center= -3.0D-17, 2.8D-16, -2.9D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.417770 1 As s 24 -1.818179 1 As dxx + 27 -1.818179 1 As dyy 29 -1.818179 1 As dzz + 4 0.774600 1 As s 3 -0.614730 1 As s + 2 0.179819 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 7 7 10 + overlap 1.000 1.000 0.981 0.931 0.944 1.000 0.811 0.682 0.705 0.982 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 14 11 13 15 17 18 16 19 20 + overlap 0.739 0.670 0.932 0.912 1.000 0.941 0.780 0.821 1.000 0.727 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 24 27 26 23 25 28 29 + overlap 0.828 0.778 0.775 0.768 0.767 0.854 0.581 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 2.92E-4 2.94E-4 2.95E-4 4.92E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.45E-2 6.60E-2 6.78E-2 6.78E-2 6.78E-2 6.78E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.53 0.54 0.55 0.55 0.55 0.55 9.16E-2 0.0 0.0 0.0 +dft:xcrho 48 63 84 0.10 0.11 0.11 0.10 0.11 0.11 1.30E-3 0.0 0.0 0.0 +dft:tabcd 48 63 84 0.14 0.15 0.16 0.15 0.16 0.16 1.91E-3 0.0 0.0 0.0 +dft:ebf 48 63 84 3.90E-2 4.47E-2 4.80E-2 4.25E-2 4.64E-2 4.87E-2 5.79E-4 0.0 0.0 0.0 +dft:excf 48 63 84 5.10E-2 5.30E-2 5.50E-2 4.96E-2 5.25E-2 5.56E-2 6.62E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 1.77E-3 1.78E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 1.00E-3 1.00E-3 1.00E-3 5.56E-5 5.77E-5 6.13E-5 1.02E-5 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.50E-3 1.50E-3 1.50E-3 1.25E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 4.25E-3 5.00E-3 4.84E-3 4.85E-3 4.85E-3 8.08E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.53 0.54 0.55 0.55 0.55 0.55 9.18E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.25E-3 5.00E-3 3.69E-3 3.82E-3 3.90E-3 4.28E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.50E-3 1.00E-2 9.99E-3 1.00E-2 1.00E-2 1.00E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.61 0.62 0.63 0.64 0.64 0.64 0.64 0.0 0.0 0.0 +dft:total 1 1 1 0.62 0.64 0.65 0.66 0.66 0.66 0.66 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s + + + Task times cpu: 0.6s wall: 0.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.194300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F T 0.000000 0.000000 + 5 F F T T F 0.000000 1.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 T T F F F 1.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 53.8 + Time prior to 1st pass: 53.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.2232197564 -2.24D+03 1.88D-02 7.69D-02 53.9 + 4.94D-03 5.83D-02 + d= 0,ls=0.0,diis 2 -2235.2439515984 -2.07D-02 4.03D-03 2.10D-03 54.0 + 4.39D-03 1.94D-03 + d= 0,ls=0.0,diis 3 -2235.2453143820 -1.36D-03 1.28D-03 4.88D-04 54.1 + 7.02D-04 4.40D-04 + d= 0,ls=0.0,diis 4 -2235.2455539481 -2.40D-04 8.43D-05 9.79D-07 54.2 + 1.82D-04 1.75D-06 + d= 0,ls=0.0,diis 5 -2235.2455549994 -1.05D-06 4.24D-06 8.67D-09 54.3 + 3.19D-05 3.19D-08 + d= 0,ls=0.0,diis 6 -2235.2455550196 -2.01D-08 2.49D-07 2.07D-11 54.4 + 6.79D-07 1.63D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.245555019590 + One electron energy = -3111.522391379004 + Coulomb energy = 959.035607229228 + Exchange-Corr. energy = -82.758770869813 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000009424 + + Total iterative time = 0.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.821493D+01 + MO Center= 3.8D-17, -2.9D-18, 9.0D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.986443 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.059578D+00 + MO Center= -1.1D-16, -1.7D-16, 2.4D-18, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.134645 1 As s 2 -0.488082 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.116677D+00 + MO Center= -1.9D-16, 8.2D-17, -3.3D-18, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.959222 1 As py 7 0.383491 1 As py + 9 -0.356752 1 As px 11 0.356899 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.116677D+00 + MO Center= 1.8D-16, 1.6D-16, -9.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.790095 1 As pz 9 -0.549644 1 As px + 10 -0.498394 1 As py 8 0.315875 1 As pz + 6 -0.219744 1 As px 7 -0.199255 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.116677D+00 + MO Center= 1.5D-16, -9.8D-17, 1.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.863351 1 As px 11 0.650484 1 As pz + 6 0.345162 1 As px 8 0.260059 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.687662D+00 + MO Center= 4.0D-17, 6.8D-17, -1.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.940145 1 As dxx 21 -0.739488 1 As dyy + 23 -0.200657 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.687662D+00 + MO Center= -6.5D-17, -3.1D-17, 7.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.482475 1 As dyz 19 -0.692887 1 As dxy + 20 0.513198 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.687662D+00 + MO Center= -6.5D-18, -3.5D-17, 3.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.940552 1 As dzz 21 -0.641955 1 As dyy + 20 0.343958 1 As dxz 18 -0.298597 1 As dxx + 19 -0.188866 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.687662D+00 + MO Center= 2.6D-17, 8.2D-18, 7.3D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.555282 1 As dxy 22 0.605846 1 As dyz + 20 0.367347 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.687662D+00 + MO Center= -1.7D-16, 7.4D-17, -4.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.557603 1 As dxz 22 -0.600825 1 As dyz + 23 -0.221258 1 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.998871D-01 + MO Center= -9.3D-16, -5.3D-16, -8.3D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.647330 1 As s 3 -0.409095 1 As s + 5 0.408227 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.474355D-01 + MO Center= 5.3D-17, -1.9D-16, 9.5D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.835580 1 As pz 11 -0.328001 1 As pz + 17 -0.282392 1 As pz + + Vector 17 Occ=1.000000D+00 E=-2.474355D-01 + MO Center= -3.7D-16, -2.2D-17, 5.8D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.829559 1 As py 10 -0.325638 1 As py + 16 -0.280357 1 As py + + Vector 18 Occ=1.000000D+00 E=-2.474355D-01 + MO Center= 6.3D-16, 1.5D-16, -4.1D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.830022 1 As px 9 -0.325819 1 As px + 15 -0.280513 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.897344D-01 + MO Center= -1.8D-12, -2.3D-12, 1.5D-12, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.089341 1 As s 4 -1.746533 1 As s + 24 -0.573970 1 As dxx 27 -0.573970 1 As dyy + 29 -0.573970 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.898812D-01 + MO Center= 1.7D-12, -1.3D-14, 1.2D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.284149 1 As px 12 1.112604 1 As px + 9 -0.304729 1 As px + + Vector 21 Occ=0.000000D+00 E= 1.898812D-01 + MO Center= -3.6D-15, 2.1D-12, 2.8D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.275914 1 As py 13 1.105470 1 As py + 10 -0.302775 1 As py 17 0.171635 1 As pz + + Vector 22 Occ=0.000000D+00 E= 1.898812D-01 + MO Center= 1.3D-13, 2.5D-13, -1.9D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.272667 1 As pz 14 1.102656 1 As pz + 11 -0.302005 1 As pz 16 -0.171352 1 As py + + Vector 23 Occ=0.000000D+00 E= 3.666993D-01 + MO Center= 4.5D-17, -6.4D-17, -6.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.988973 1 As dxx 29 -0.709754 1 As dzz + 27 -0.279218 1 As dyy 18 -0.242349 1 As dxx + 23 0.173926 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 3.666993D-01 + MO Center= 5.3D-17, 2.4D-16, 2.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.980903 1 As dyy 29 -0.731538 1 As dzz + 24 -0.249365 1 As dxx 21 -0.240371 1 As dyy + 23 0.179264 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 3.666993D-01 + MO Center= 6.4D-16, 1.1D-16, 1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.724625 1 As dxy 19 -0.422621 1 As dxy + 26 0.293110 1 As dxz 28 0.256955 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.666993D-01 + MO Center= 3.1D-16, 5.3D-18, 2.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.713108 1 As dxz 20 -0.419799 1 As dxz + 25 -0.333839 1 As dxy 28 0.274508 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 3.666993D-01 + MO Center= 2.1D-17, -3.5D-17, -1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.725772 1 As dyz 22 -0.422902 1 As dyz + 26 -0.314831 1 As dxz 25 -0.202844 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.175207D+00 + MO Center= -1.6D-17, 2.5D-16, -1.7D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.457175 1 As s 24 -1.824077 1 As dxx + 27 -1.824077 1 As dyy 29 -1.824077 1 As dzz + 4 0.767540 1 As s 3 -0.622914 1 As s + 2 0.180865 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.820923D+01 + MO Center= -1.4D-17, 1.1D-17, 2.1D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.763189 1 As pz 6 -0.517823 1 As px + 7 0.367866 1 As py + + Vector 6 Occ=1.000000D+00 E=-7.053177D+00 + MO Center= -6.0D-17, -1.2D-16, 2.7D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.133512 1 As s 2 -0.488290 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.108495D+00 + MO Center= 1.4D-16, 1.8D-16, -5.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.800943 1 As pz 9 0.516858 1 As px + 10 -0.516697 1 As py 8 0.320196 1 As pz + 6 0.206626 1 As px 7 -0.206562 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.108495D+00 + MO Center= -4.6D-17, -1.4D-17, 5.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.860570 1 As px 11 -0.644829 1 As pz + 6 0.344033 1 As px 8 -0.257785 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.108495D+00 + MO Center= 9.4D-17, 2.1D-16, 6.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.943084 1 As py 9 0.409764 1 As px + 7 0.377020 1 As py 11 0.343969 1 As pz + 6 0.163813 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.678215D+00 + MO Center= -3.0D-17, -1.3D-16, -1.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.896594 1 As dyy 18 -0.813180 1 As dxx + + Vector 11 Occ=1.000000D+00 E=-1.678215D+00 + MO Center= -2.8D-17, 3.8D-19, -9.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.168804 1 As dyz 20 -0.980915 1 As dxz + 19 0.775016 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.678215D+00 + MO Center= 2.3D-17, -3.6D-18, -5.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.933499 1 As dzz 18 -0.542936 1 As dxx + 20 -0.486081 1 As dxz 21 -0.390563 1 As dyy + 22 -0.264242 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.678215D+00 + MO Center= 2.1D-17, 3.2D-17, 9.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.156567 1 As dyz 20 1.133374 1 As dxz + 23 0.313265 1 As dzz 19 -0.197928 1 As dxy + 18 -0.160322 1 As dxx 21 -0.152943 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-1.678215D+00 + MO Center= 1.2D-16, 4.6D-17, 1.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.514243 1 As dxy 20 0.687249 1 As dxz + 22 -0.426558 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-4.872221D-01 + MO Center= -6.1D-16, -6.0D-16, -1.3D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.589702 1 As s 5 0.565440 1 As s + 3 -0.440510 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.161810D-01 + MO Center= -1.5D-15, -1.5D-16, -1.3D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.469623 1 As pz 12 -0.376733 1 As px + 13 0.341956 1 As py 17 -0.302930 1 As pz + 15 0.243011 1 As px 16 -0.220578 1 As py + 11 -0.195246 1 As pz 9 0.156626 1 As px + + Vector 17 Occ=0.000000D+00 E=-1.161810D-01 + MO Center= 1.6D-16, -6.3D-16, 6.5D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.485089 1 As pz 13 0.455573 1 As py + 17 0.312906 1 As pz 16 -0.293866 1 As py + 11 0.201675 1 As pz 12 -0.191179 1 As px + 10 -0.189404 1 As py + + Vector 18 Occ=0.000000D+00 E=-1.161810D-01 + MO Center= 4.5D-16, 2.8D-16, -6.3D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.548571 1 As px 13 0.393608 1 As py + 15 -0.353855 1 As px 16 -0.253896 1 As py + 9 -0.228068 1 As px 10 -0.163642 1 As py + 14 0.153460 1 As pz + + Vector 19 Occ=0.000000D+00 E= 1.927266D-01 + MO Center= 9.8D-16, 4.6D-15, -1.6D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.107325 1 As s 4 -1.760677 1 As s + 24 -0.592588 1 As dxx 27 -0.592588 1 As dyy + 29 -0.592588 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.401483D-01 + MO Center= 4.7D-16, -9.4D-18, 5.6D-17, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.239388 1 As px 12 1.212723 1 As px + 9 -0.344337 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.401483D-01 + MO Center= -3.1D-17, 1.5D-15, 5.9D-16, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.175466 1 As py 13 1.150176 1 As py + 17 0.396180 1 As pz 14 0.387656 1 As pz + 10 -0.326578 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.401483D-01 + MO Center= -6.8D-16, -5.2D-15, 1.6D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.174735 1 As pz 14 1.149461 1 As pz + 16 -0.395322 1 As py 13 -0.386817 1 As py + 11 -0.326375 1 As pz + + Vector 23 Occ=0.000000D+00 E= 4.509477D-01 + MO Center= 2.3D-16, 1.3D-16, -5.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.658510 1 As dxy 19 -0.394415 1 As dxy + 28 -0.320513 1 As dyz 27 -0.286544 1 As dyy + 29 0.228698 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 4.509477D-01 + MO Center= 1.2D-16, -7.1D-16, 5.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.949730 1 As dyy 24 -0.628259 1 As dxx + 28 -0.419580 1 As dyz 25 0.380890 1 As dxy + 29 -0.321471 1 As dzz 21 -0.225858 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 4.509477D-01 + MO Center= 9.2D-17, 1.2D-16, 1.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.915589 1 As dzz 24 -0.803125 1 As dxx + 28 0.313107 1 As dyz 23 -0.217739 1 As dzz + 18 0.190994 1 As dxx 25 -0.176172 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 4.509477D-01 + MO Center= -1.8D-16, -5.4D-18, -1.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.752014 1 As dxz 20 -0.416652 1 As dxz + 28 -0.227428 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 4.509477D-01 + MO Center= 3.2D-16, 7.3D-16, 7.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.643454 1 As dyz 25 0.447824 1 As dxy + 22 -0.390835 1 As dyz 29 -0.217761 1 As dzz + 27 0.212731 1 As dyy 26 0.206374 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.222448D+00 + MO Center= -3.6D-17, -3.1D-16, -9.6D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.419022 1 As s 24 -1.818888 1 As dxx + 27 -1.818888 1 As dyy 29 -1.818888 1 As dzz + 4 0.778040 1 As s 3 -0.610852 1 As s + 2 0.180757 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 9 8 7 10 + overlap 1.000 1.000 0.844 0.943 0.871 1.000 0.750 0.777 0.788 0.956 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 12 14 11 15 16 17 18 19 20 + overlap 0.814 0.824 0.795 0.760 0.999 0.673 0.741 0.835 0.999 0.991 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 25 24 23 26 27 28 29 + overlap 0.974 0.973 0.902 0.859 0.891 0.943 0.870 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7517 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.94E-4 2.96E-4 2.98E-4 4.96E-5 0.0 0.0 0.0 +dft: gues 1 1 1 9.70E-2 0.14 0.18 0.19 0.19 0.19 0.19 0.0 0.0 0.0 +dft: xc 6 6 6 0.59 0.59 0.59 0.60 0.60 0.60 9.94E-2 0.0 0.0 0.0 +dft:xcrho 42 63 90 0.10 0.11 0.11 0.10 0.11 0.11 1.22E-3 0.0 0.0 0.0 +dft:tabcd 42 63 90 0.14 0.15 0.16 0.15 0.15 0.15 1.68E-3 0.0 0.0 0.0 +dft:ebf 42 63 90 4.40E-2 4.50E-2 4.70E-2 4.56E-2 4.62E-2 4.64E-2 5.16E-4 0.0 0.0 0.0 +dft:excf 42 63 90 0.11 0.11 0.11 0.11 0.11 0.12 1.29E-3 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 7.50E-4 1.00E-3 1.78E-3 1.78E-3 1.79E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 7.50E-4 1.00E-3 5.48E-5 5.66E-5 5.89E-5 9.81E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 5.00E-4 1.00E-3 1.45E-3 1.46E-3 1.46E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.25E-3 5.00E-3 4.80E-3 4.80E-3 4.80E-3 8.00E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.59 0.59 0.60 0.60 0.60 0.60 0.10 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.25E-3 4.00E-3 3.68E-3 3.77E-3 3.80E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 7.75E-3 1.00E-2 9.96E-3 9.98E-3 9.98E-3 9.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.73 0.79 0.84 0.88 0.88 0.88 0.88 0.0 0.0 0.0 +dft:total 1 1 1 0.75 0.80 0.85 0.89 0.89 0.89 0.89 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 0.8s wall: 0.9s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F T 0.000000 0.000000 + 6 F F T T F 0.000000 1.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 T T F F F 1.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 54.5 + Time prior to 1st pass: 54.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.2070514959 -2.24D+03 1.85D-02 7.11D-02 54.6 + 4.71D-03 5.25D-02 + d= 0,ls=0.0,diis 2 -2235.2278063592 -2.08D-02 3.68D-03 1.87D-03 54.7 + 4.35D-03 1.90D-03 + d= 0,ls=0.0,diis 3 -2235.2290864900 -1.28D-03 1.21D-03 4.26D-04 54.8 + 6.88D-04 4.08D-04 + d= 0,ls=0.0,diis 4 -2235.2292986736 -2.12D-04 8.48D-05 1.11D-06 54.9 + 2.50D-04 2.99D-06 + d= 0,ls=0.0,diis 5 -2235.2293002251 -1.55D-06 4.48D-06 4.63D-09 55.0 + 3.90D-05 4.23D-08 + d= 0,ls=0.0,diis 6 -2235.2293002489 -2.38D-08 3.23D-07 4.38D-11 55.1 + 8.89D-07 3.88D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.229300248899 + One electron energy = -3111.465881171606 + Coulomb energy = 958.976994667345 + Exchange-Corr. energy = -82.740413744638 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000009390 + + Total iterative time = 0.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.824789D+01 + MO Center= -1.7D-17, -1.3D-17, 3.3D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.886177 1 As pz 7 -0.398256 1 As py + 6 0.204900 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.077377D+00 + MO Center= 2.9D-16, 1.1D-16, 5.6D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.134608 1 As s 2 -0.488068 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.130043D+00 + MO Center= -2.7D-16, 7.6D-18, -2.9D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.819373 1 As px 11 0.709324 1 As pz + 6 0.327608 1 As px 8 0.283607 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.130043D+00 + MO Center= -2.9D-16, 1.1D-16, -3.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.816341 1 As pz 9 -0.708112 1 As px + 8 0.326396 1 As pz 6 -0.283123 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.130043D+00 + MO Center= 4.7D-17, -1.1D-16, 1.4D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.080574 1 As py 7 0.432043 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.694168D+00 + MO Center= 8.4D-17, 6.0D-18, 1.9D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.952008 1 As dxx 21 -0.705753 1 As dyy + 23 -0.246254 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.694168D+00 + MO Center= -2.0D-17, -1.7D-17, 7.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.224558 1 As dyz 19 -0.858874 1 As dxy + 23 0.443500 1 As dzz 21 -0.374753 1 As dyy + 20 0.154889 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.694168D+00 + MO Center= -2.6D-17, -6.8D-17, -2.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.568140 1 As dxz 19 0.626400 1 As dxy + 23 0.172645 1 As dzz + + Vector 13 Occ=1.000000D+00 E=-1.694168D+00 + MO Center= -7.3D-17, 2.2D-18, -5.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.230679 1 As dxy 22 1.073710 1 As dyz + 20 -0.477089 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.694168D+00 + MO Center= -6.2D-17, -3.0D-17, 2.3D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.824153 1 As dzz 21 -0.567549 1 As dyy + 19 0.541201 1 As dxy 22 -0.532355 1 As dyz + 20 -0.483986 1 As dxz 18 -0.256604 1 As dxx + + Vector 15 Occ=1.000000D+00 E=-6.036052D-01 + MO Center= -1.2D-16, 1.7D-15, -7.5D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.646840 1 As s 3 -0.408231 1 As s + 5 0.407313 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.490779D-01 + MO Center= 2.4D-16, -1.3D-15, 9.0D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.743244 1 As py 12 -0.390222 1 As px + 10 -0.291747 1 As py 16 -0.250593 1 As py + 9 0.153175 1 As px + + Vector 17 Occ=1.000000D+00 E=-2.490779D-01 + MO Center= -9.2D-17, 3.6D-16, 6.8D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.808565 1 As pz 11 -0.317388 1 As pz + 17 -0.272616 1 As pz 12 -0.231058 1 As px + + Vector 18 Occ=1.000000D+00 E=-2.490779D-01 + MO Center= -4.7D-16, 1.0D-15, -1.0D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.709720 1 As px 13 0.393387 1 As py + 9 -0.278588 1 As px 15 -0.239290 1 As px + 14 0.225626 1 As pz 10 -0.154417 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.927567D-01 + MO Center= 3.7D-13, -1.8D-14, 7.0D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.263278 1 As px 12 1.094090 1 As px + 9 -0.299648 1 As px 17 0.240695 1 As pz + 14 0.208460 1 As pz + + Vector 20 Occ=0.000000D+00 E= 1.927567D-01 + MO Center= -6.4D-14, 2.6D-14, 3.4D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.262083 1 As pz 14 1.093055 1 As pz + 11 -0.299364 1 As pz 15 -0.235691 1 As px + 12 -0.204125 1 As px + + Vector 21 Occ=0.000000D+00 E= 1.927567D-01 + MO Center= 8.5D-14, 1.4D-12, -8.9D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.282378 1 As py 13 1.110632 1 As py + 10 -0.304178 1 As py + + Vector 22 Occ=0.000000D+00 E= 1.931578D-01 + MO Center= -3.9D-13, -1.4D-12, -3.2D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.093161 1 As s 4 -1.745732 1 As s + 24 -0.576043 1 As dxx 27 -0.576043 1 As dyy + 29 -0.576043 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 3.705454D-01 + MO Center= -2.5D-17, -7.6D-18, 3.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.673304 1 As dxz 25 -0.419517 1 As dxy + 20 -0.410119 1 As dxz 28 0.330065 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 3.705454D-01 + MO Center= 6.8D-17, -8.7D-16, -1.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.681089 1 As dxy 19 -0.412027 1 As dxy + 28 0.372749 1 As dyz 26 0.358869 1 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.705454D-01 + MO Center= -1.0D-15, -6.9D-17, 9.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.002800 1 As dzz 24 -0.588316 1 As dxx + 27 -0.414485 1 As dyy 28 -0.249326 1 As dyz + 23 -0.245782 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 3.705454D-01 + MO Center= 5.2D-16, -7.3D-16, -5.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 -0.868603 1 As dyy 24 0.804838 1 As dxx + 28 -0.516989 1 As dyz 21 0.212890 1 As dyy + 18 -0.197262 1 As dxx 26 0.189751 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 3.705454D-01 + MO Center= 3.3D-16, 8.4D-17, -4.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.597016 1 As dyz 22 -0.391421 1 As dyz + 26 -0.386445 1 As dxz 25 -0.330087 1 As dxy + 27 -0.325929 1 As dyy 24 0.172174 1 As dxx + 29 0.153755 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.180791D+00 + MO Center= 2.3D-16, 2.4D-16, -5.3D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.454130 1 As s 24 -1.823593 1 As dxx + 27 -1.823593 1 As dyy 29 -1.823593 1 As dzz + 4 0.770189 1 As s 3 -0.621953 1 As s + 2 0.181160 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.824206D+01 + MO Center= 9.1D-18, 4.3D-17, -1.0D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.970600 1 As py 8 -0.208695 1 As pz + + Vector 6 Occ=1.000000D+00 E=-7.070792D+00 + MO Center= -1.6D-18, 1.7D-16, -4.2D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.133402 1 As s 2 -0.488269 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.121630D+00 + MO Center= -7.2D-17, -2.1D-17, -1.8D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.995210 1 As pz 9 -0.428340 1 As px + 8 0.397895 1 As pz 6 -0.171255 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.121630D+00 + MO Center= 1.5D-16, -3.7D-17, -1.3D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.984476 1 As px 11 0.416433 1 As pz + 6 0.393604 1 As px 10 0.181400 1 As py + 8 0.166494 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.121630D+00 + MO Center= -7.9D-17, 2.5D-17, -1.5D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.068182 1 As py 7 0.427070 1 As py + 9 -0.151154 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.684825D+00 + MO Center= -4.2D-17, -1.4D-16, -1.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.879197 1 As dyy 18 0.824638 1 As dxx + 22 -0.202930 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-1.684825D+00 + MO Center= 4.7D-17, 1.3D-16, 2.7D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.003886 1 As dyz 19 0.708780 1 As dxy + 23 0.652858 1 As dzz 20 0.406665 1 As dxz + 21 -0.345192 1 As dyy 18 -0.307666 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-1.684825D+00 + MO Center= -8.3D-18, 2.5D-17, 4.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.508110 1 As dxz 19 0.436915 1 As dxy + 23 -0.394876 1 As dzz 21 0.209828 1 As dyy + 18 0.185047 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-1.684825D+00 + MO Center= -5.2D-17, -1.7D-17, 1.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.349803 1 As dyz 19 -0.721039 1 As dxy + 23 -0.435545 1 As dzz 18 0.323411 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-1.684825D+00 + MO Center= -1.0D-16, -1.5D-16, 5.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.319857 1 As dxy 20 -0.716806 1 As dxz + 23 -0.458669 1 As dzz 18 0.267731 1 As dxx + 22 0.250494 1 As dyz 21 0.190938 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-4.911477D-01 + MO Center= 4.7D-16, 7.0D-16, -1.2D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.581613 1 As s 5 0.571405 1 As s + 3 -0.440706 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.163287D-01 + MO Center= -3.3D-16, -7.8D-18, -8.8D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.573294 1 As pz 17 -0.368031 1 As pz + 12 0.279716 1 As px 13 0.272546 1 As py + 11 -0.238278 1 As pz 15 -0.179566 1 As px + 16 -0.174963 1 As py + + Vector 17 Occ=0.000000D+00 E=-1.163287D-01 + MO Center= -9.3D-16, 9.3D-16, -2.7D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.618839 1 As px 15 -0.397269 1 As px + 9 -0.257208 1 As px 13 -0.256606 1 As py + 14 -0.179947 1 As pz 16 0.164731 1 As py + + Vector 18 Occ=0.000000D+00 E=-1.163287D-01 + MO Center= -1.7D-15, 2.8D-17, -8.4D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.584004 1 As py 16 -0.374906 1 As py + 14 -0.346614 1 As pz 10 -0.242729 1 As py + 17 0.222512 1 As pz + + Vector 19 Occ=0.000000D+00 E= 1.919291D-01 + MO Center= 1.3D-14, 5.5D-15, 1.0D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.095733 1 As s 4 -1.766212 1 As s + 24 -0.587277 1 As dxx 27 -0.587277 1 As dyy + 29 -0.587277 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.485611D-01 + MO Center= -1.2D-14, 1.7D-16, -1.4D-15, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.232854 1 As px 12 1.205142 1 As px + 9 -0.342177 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.485611D-01 + MO Center= 1.6D-17, -1.0D-16, -3.8D-16, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.210344 1 As pz 14 1.183137 1 As pz + 11 -0.335929 1 As pz 16 0.239194 1 As py + 13 0.233817 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.485611D-01 + MO Center= -2.3D-16, -5.9D-15, 1.1D-15, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.217544 1 As py 13 1.190176 1 As py + 10 -0.337928 1 As py 17 -0.235412 1 As pz + 14 -0.230121 1 As pz + + Vector 23 Occ=0.000000D+00 E= 4.502109D-01 + MO Center= 2.9D-17, -1.1D-16, 1.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.656982 1 As dyz 25 -0.581089 1 As dxy + 22 -0.394286 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 4.502109D-01 + MO Center= 3.3D-16, 2.4D-16, 1.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.967361 1 As dzz 24 -0.740693 1 As dxx + 25 -0.240047 1 As dxy 23 -0.230187 1 As dzz + 27 -0.226669 1 As dyy 18 0.176251 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 4.502109D-01 + MO Center= 2.4D-17, -4.3D-17, 1.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.878731 1 As dxy 27 0.842068 1 As dyy + 24 -0.650612 1 As dxx 19 -0.209098 1 As dxy + 21 -0.200373 1 As dyy 29 -0.191456 1 As dzz + 18 0.154816 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 4.502109D-01 + MO Center= 2.2D-16, -5.9D-16, 8.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.490428 1 As dxz 25 -0.762619 1 As dxy + 20 -0.354653 1 As dxz 27 0.290322 1 As dyy + 28 -0.271282 1 As dyz 19 0.181468 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.502109D-01 + MO Center= 1.4D-15, -1.0D-15, 1.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.174906 1 As dxy 26 0.950509 1 As dxz + 28 0.539701 1 As dyz 27 -0.429776 1 As dyy + 19 -0.279574 1 As dxy 20 -0.226177 1 As dxz + 24 0.221548 1 As dxx 29 0.208228 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.227677D+00 + MO Center= -2.8D-16, -1.4D-16, -5.7D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.427947 1 As s 24 -1.820523 1 As dxx + 27 -1.820523 1 As dyy 29 -1.820523 1 As dzz + 4 0.774705 1 As s 3 -0.611282 1 As s + 2 0.180658 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 3 6 8 7 9 10 + overlap 1.000 1.000 0.851 0.731 0.640 1.000 0.940 0.952 0.983 0.950 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 12 14 13 15 17 16 16 20 21 + overlap 0.596 0.823 0.814 0.719 0.999 0.713 0.656 0.739 0.989 0.982 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 26 27 24 25 23 28 29 + overlap 0.984 0.999 0.875 0.846 0.953 0.864 0.879 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7520 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.86E-4 2.86E-4 2.87E-4 4.78E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.40E-2 6.60E-2 6.80E-2 6.76E-2 6.76E-2 6.76E-2 6.76E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.59 0.60 0.60 0.60 0.60 0.60 1.00E-1 0.0 0.0 0.0 +dft:xcrho 48 63 90 0.10 0.11 0.11 0.10 0.11 0.11 1.22E-3 0.0 0.0 0.0 +dft:tabcd 48 63 90 0.15 0.15 0.15 0.15 0.15 0.16 1.76E-3 0.0 0.0 0.0 +dft:ebf 48 63 90 4.30E-2 4.47E-2 4.60E-2 4.41E-2 4.59E-2 4.79E-2 5.32E-4 0.0 0.0 0.0 +dft:excf 48 63 90 0.11 0.11 0.12 0.11 0.11 0.11 1.26E-3 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.50E-3 3.00E-3 1.78E-3 1.78E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.80E-5 5.10E-5 8.50E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.45E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 5.00E-3 5.00E-3 5.00E-3 5.00E-3 8.34E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.59 0.60 0.60 0.60 0.60 0.60 1.00E-1 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.00E-3 1.00E-3 3.78E-3 3.88E-3 3.91E-3 4.30E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 7.75E-3 1.00E-2 9.96E-3 9.98E-3 9.99E-3 9.99E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.68 0.68 0.68 0.69 0.69 0.69 0.69 0.0 0.0 0.0 +dft:total 1 1 1 0.69 0.70 0.70 0.71 0.71 0.71 0.71 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F T 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F T T F 0.000000 1.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 T T F F F 1.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-2 Exchange Functional 1.000 + Becke 1997-2 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 55.2 + Time prior to 1st pass: 55.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.9027711415 -2.24D+03 1.98D-02 8.00D-02 55.3 + 4.87D-03 5.94D-02 + d= 0,ls=0.0,diis 2 -2235.9252314057 -2.25D-02 4.07D-03 2.85D-03 55.4 + 5.02D-03 2.90D-03 + d= 0,ls=0.0,diis 3 -2235.9269802229 -1.75D-03 1.31D-03 5.27D-04 55.5 + 7.77D-04 5.41D-04 + d= 0,ls=0.0,diis 4 -2235.9272399920 -2.60D-04 1.06D-04 9.36D-07 55.6 + 2.62D-04 3.37D-06 + d= 0,ls=0.0,diis 5 -2235.9272415850 -1.59D-06 4.64D-06 1.07D-08 55.7 + 2.83D-05 2.56D-08 + d= 0,ls=0.0,diis 6 -2235.9272416017 -1.67D-08 2.97D-07 4.20D-11 55.8 + 1.14D-06 5.24D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.927241601695 + One electron energy = -3112.115169372619 + Coulomb energy = 959.661090209969 + Exchange-Corr. energy = -83.473162439045 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000008627 + + Total iterative time = 0.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.832819D+01 + MO Center= 3.0D-17, -5.2D-18, -2.3D-19, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.883673 1 As px 7 -0.373141 1 As py + 8 0.257101 1 As pz + + Vector 6 Occ=1.000000D+00 E=-7.109852D+00 + MO Center= -1.3D-16, -7.5D-17, 6.3D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.140125 1 As s 2 -0.487721 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.161954D+00 + MO Center= 2.1D-16, -4.0D-17, -9.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.797298 1 As px 11 0.697196 1 As pz + 6 0.318499 1 As px 8 0.278511 1 As pz + 10 -0.233207 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.161954D+00 + MO Center= 5.5D-17, 2.5D-16, -1.3D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.058301 1 As py 7 0.422762 1 As py + 11 0.185795 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.161954D+00 + MO Center= -2.5D-17, 5.2D-17, 1.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.809660 1 As pz 9 -0.720302 1 As px + 8 0.323437 1 As pz 6 -0.287741 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.719301D+00 + MO Center= -1.6D-16, 7.3D-19, 1.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.921134 1 As dxx 21 -0.668811 1 As dyy + 20 0.411275 1 As dxz 23 -0.252323 1 As dzz + 19 -0.225516 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-1.719301D+00 + MO Center= 1.9D-17, 1.6D-16, -9.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.392801 1 As dxy 20 -0.866730 1 As dxz + 22 0.253017 1 As dyz 18 0.248001 1 As dxx + 23 -0.171989 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-1.719301D+00 + MO Center= -7.6D-17, 8.7D-17, 3.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.892875 1 As dzz 21 -0.641927 1 As dyy + 19 0.491759 1 As dxy 20 0.403050 1 As dxz + 18 -0.250948 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-1.719301D+00 + MO Center= -3.8D-17, -8.1D-17, 8.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.442044 1 As dyz 20 -0.625626 1 As dxz + 19 -0.597420 1 As dxy 23 0.195516 1 As dzz + + Vector 14 Occ=1.000000D+00 E=-1.719301D+00 + MO Center= 2.1D-16, 6.6D-17, -2.4D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.214344 1 As dxz 22 0.891842 1 As dyz + 19 0.599472 1 As dxy 21 0.314399 1 As dyy + 23 -0.232922 1 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.050600D-01 + MO Center= -9.9D-16, -8.1D-16, 4.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.652968 1 As s 3 -0.411293 1 As s + 5 0.402544 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.485960D-01 + MO Center= 1.9D-15, 2.3D-15, -3.0D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.754496 1 As pz 12 -0.337152 1 As px + 11 -0.293974 1 As pz 17 -0.240918 1 As pz + 13 -0.208935 1 As py + + Vector 17 Occ=1.000000D+00 E=-2.485960D-01 + MO Center= -1.1D-15, -1.2D-15, -3.1D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.629416 1 As px 13 0.416182 1 As py + 14 0.396508 1 As pz 9 -0.245239 1 As px + 15 -0.200978 1 As px 10 -0.162157 1 As py + 11 -0.154491 1 As pz + + Vector 18 Occ=1.000000D+00 E=-2.485960D-01 + MO Center= -1.4D-15, 8.8D-16, -9.9D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.713953 1 As py 12 -0.465568 1 As px + 10 -0.278177 1 As py 16 -0.227972 1 As py + 9 0.181399 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.981216D-01 + MO Center= 8.7D-15, 5.9D-16, 2.7D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.210314 1 As px 12 1.038879 1 As px + 17 0.443199 1 As pz 14 0.380422 1 As pz + 9 -0.282754 1 As px + + Vector 20 Occ=0.000000D+00 E= 1.981216D-01 + MO Center= -7.2D-14, -1.0D-13, 2.1D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.108441 1 As pz 14 0.951436 1 As pz + 16 -0.538527 1 As py 13 -0.462247 1 As py + 15 -0.381595 1 As px 12 -0.327544 1 As px + 11 -0.258954 1 As pz + + Vector 21 Occ=0.000000D+00 E= 1.981216D-01 + MO Center= 2.8D-14, -1.4D-13, -5.9D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.171014 1 As py 13 1.005146 1 As py + 17 0.489082 1 As pz 14 0.419806 1 As pz + 10 -0.273572 1 As py 15 -0.231931 1 As px + 12 -0.199079 1 As px + + Vector 22 Occ=0.000000D+00 E= 1.994107D-01 + MO Center= 3.7D-14, 2.4D-13, -1.5D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.068306 1 As s 4 -1.749618 1 As s + 24 -0.562074 1 As dxx 27 -0.562074 1 As dyy + 29 -0.562074 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 3.708738D-01 + MO Center= 3.0D-16, -1.8D-16, 9.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.830050 1 As dzz 25 0.747223 1 As dxy + 26 0.555421 1 As dxz 27 -0.461835 1 As dyy + 28 -0.431143 1 As dyz 24 -0.368215 1 As dxx + 23 -0.201275 1 As dzz 19 -0.181191 1 As dxy + + Vector 24 Occ=0.000000D+00 E= 3.708738D-01 + MO Center= -3.1D-16, -1.1D-15, 1.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.600610 1 As dxz 25 -0.683436 1 As dxy + 20 -0.388125 1 As dxz 28 0.222923 1 As dyz + 19 0.165724 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 3.708738D-01 + MO Center= 1.1D-16, 9.6D-17, -1.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.360386 1 As dxy 28 0.576077 1 As dyz + 27 0.498229 1 As dyy 26 0.378668 1 As dxz + 29 -0.369355 1 As dzz 19 -0.329874 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 3.708738D-01 + MO Center= 3.6D-17, 4.8D-16, -2.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.941224 1 As dxx 27 -0.636401 1 As dyy + 25 0.484568 1 As dxy 29 -0.304823 1 As dzz + 26 0.290370 1 As dxz 18 -0.228233 1 As dxx + 28 -0.204109 1 As dyz 21 0.154318 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 3.708738D-01 + MO Center= 8.9D-17, -4.1D-16, -1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.587239 1 As dyz 27 -0.404112 1 As dyy + 22 -0.384883 1 As dyz 29 0.335613 1 As dzz + 26 -0.174026 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.180485D+00 + MO Center= -1.3D-16, -5.5D-17, 2.1D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.475816 1 As s 24 -1.827374 1 As dxx + 27 -1.827374 1 As dyy 29 -1.827374 1 As dzz + 4 0.754579 1 As s 3 -0.624109 1 As s + 2 0.178932 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.832232D+01 + MO Center= -3.5D-17, -3.5D-17, 8.9D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.832834 1 As pz 7 -0.532583 1 As py + + Vector 6 Occ=1.000000D+00 E=-7.103093D+00 + MO Center= -1.2D-16, -1.9D-16, 7.8D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.138836 1 As s 2 -0.487957 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.153357D+00 + MO Center= 2.7D-16, -4.2D-17, -7.5D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.812871 1 As px 11 -0.628534 1 As pz + 10 -0.348258 1 As py 6 0.324703 1 As px + 8 -0.251069 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.153357D+00 + MO Center= -4.4D-17, 5.3D-16, -8.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.001126 1 As py 7 0.399902 1 As py + 11 -0.400866 1 As pz 8 -0.160127 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.153357D+00 + MO Center= 2.1D-16, -8.2D-17, -1.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.788257 1 As pz 9 0.708653 1 As px + 8 0.314871 1 As pz 6 0.283073 1 As px + 10 0.231429 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.709337D+00 + MO Center= -1.2D-16, -5.7D-17, 3.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.945967 1 As dxx 21 -0.722108 1 As dyy + 23 -0.223858 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.709337D+00 + MO Center= 7.1D-17, 1.7D-16, 2.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.995910 1 As dxz 22 -0.984112 1 As dyz + 19 -0.824596 1 As dxy 23 0.313975 1 As dzz + 21 -0.234105 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.709337D+00 + MO Center= 1.5D-18, -2.4D-17, -3.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.358600 1 As dyz 19 -0.784147 1 As dxy + 20 0.365068 1 As dxz 23 0.349130 1 As dzz + 18 -0.181112 1 As dxx 21 -0.168019 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-1.709337D+00 + MO Center= 6.2D-17, 5.4D-17, 6.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.354426 1 As dxz 19 0.806813 1 As dxy + 22 0.357529 1 As dyz 23 -0.333257 1 As dzz + 21 0.224459 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-1.709337D+00 + MO Center= 3.8D-17, -1.4D-17, 3.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.002127 1 As dxy 23 0.777789 1 As dzz + 21 -0.575971 1 As dyy 18 -0.201817 1 As dxx + + Vector 15 Occ=1.000000D+00 E=-4.897160D-01 + MO Center= -1.1D-15, -8.7D-16, 3.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.594844 1 As s 4 0.570295 1 As s + 3 -0.443519 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.176424D-01 + MO Center= -4.9D-16, -1.9D-16, -5.2D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.654525 1 As pz 17 -0.438585 1 As pz + 11 -0.272330 1 As pz 13 -0.188198 1 As py + + Vector 17 Occ=0.000000D+00 E=-1.176424D-01 + MO Center= -8.2D-16, 7.5D-17, 6.8D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.654193 1 As py 16 -0.438363 1 As py + 10 -0.272192 1 As py 14 0.184801 1 As pz + + Vector 18 Occ=0.000000D+00 E=-1.176424D-01 + MO Center= 3.0D-16, -2.8D-16, -2.2D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.678710 1 As px 15 -0.454792 1 As px + 9 -0.282393 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.840908D-01 + MO Center= -1.1D-15, -8.5D-15, 1.2D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.098755 1 As s 4 -1.768085 1 As s + 24 -0.590752 1 As dxx 27 -0.590752 1 As dyy + 29 -0.590752 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.481853D-01 + MO Center= 9.7D-16, -8.2D-17, 3.3D-16, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.162823 1 As px 12 1.146764 1 As px + 17 0.419037 1 As pz 14 0.413250 1 As pz + 9 -0.325231 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.481853D-01 + MO Center= 7.0D-16, 2.0D-17, -1.9D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.163537 1 As pz 14 1.147468 1 As pz + 15 -0.418924 1 As px 12 -0.413139 1 As px + 11 -0.325431 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.481853D-01 + MO Center= 2.9D-16, 8.5D-15, 5.0D-17, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.235977 1 As py 13 1.218908 1 As py + 10 -0.345691 1 As py + + Vector 23 Occ=0.000000D+00 E= 4.498338D-01 + MO Center= 2.1D-17, 3.9D-16, -1.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.687635 1 As dxy 26 -0.428997 1 As dxz + 19 -0.396765 1 As dxy 28 0.157291 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 4.498338D-01 + MO Center= 7.1D-16, -2.1D-17, 1.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.495025 1 As dxz 25 0.491830 1 As dxy + 24 -0.411223 1 As dxx 29 0.370173 1 As dzz + 20 -0.351482 1 As dxz 28 -0.193356 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 4.498338D-01 + MO Center= 4.9D-17, 5.9D-16, -7.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.003883 1 As dyy 24 -0.588167 1 As dxx + 29 -0.415716 1 As dzz 21 -0.236014 1 As dyy + 26 -0.221250 1 As dxz 25 0.162612 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 4.498338D-01 + MO Center= 6.3D-16, 2.0D-16, -2.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.813470 1 As dxz 29 -0.807064 1 As dzz + 24 0.670456 1 As dxx 28 0.477940 1 As dyz + 20 -0.191248 1 As dxz 23 0.189742 1 As dzz + 18 -0.157625 1 As dxx + + Vector 27 Occ=0.000000D+00 E= 4.498338D-01 + MO Center= 6.3D-17, 1.3D-16, -3.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.684614 1 As dyz 22 -0.396055 1 As dyz + 29 0.284426 1 As dzz 24 -0.237662 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.224630D+00 + MO Center= -1.8D-16, -4.7D-17, 2.1D-18, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.421006 1 As s 24 -1.819147 1 As dxx + 27 -1.819147 1 As dyy 29 -1.819147 1 As dzz + 4 0.776887 1 As s 3 -0.610622 1 As s + 2 0.180052 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 9 8 7 10 + overlap 1.000 1.000 0.612 0.788 0.810 1.000 0.901 0.852 0.918 0.967 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 14 12 13 15 16 18 17 20 21 + overlap 0.803 0.924 0.813 0.923 0.999 0.929 0.793 0.836 0.987 0.895 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 24 24 23 25 27 28 29 + overlap 0.893 0.999 0.690 0.622 0.670 0.679 0.923 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7528 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.88E-4 2.90E-4 2.90E-4 4.84E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.40E-2 6.70E-2 6.76E-2 6.77E-2 6.77E-2 6.77E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.59 0.60 0.60 0.60 0.60 0.60 0.10 0.0 0.0 0.0 +dft:xcrho 42 63 96 0.10 0.11 0.11 0.10 0.11 0.11 1.13E-3 0.0 0.0 0.0 +dft:tabcd 42 63 96 0.14 0.15 0.16 0.14 0.15 0.16 1.67E-3 0.0 0.0 0.0 +dft:ebf 42 63 96 4.30E-2 4.45E-2 4.80E-2 4.41E-2 4.61E-2 4.76E-2 4.96E-4 0.0 0.0 0.0 +dft:excf 42 63 96 0.11 0.11 0.11 0.11 0.11 0.11 1.18E-3 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 1.76E-3 1.76E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.67E-5 4.83E-5 5.25E-5 8.74E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.50E-3 3.00E-3 1.47E-3 1.47E-3 1.47E-3 1.23E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.50E-3 4.00E-3 4.79E-3 4.79E-3 4.79E-3 7.99E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.59 0.60 0.60 0.60 0.60 0.60 0.10 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.25E-3 6.00E-3 3.69E-3 3.79E-3 3.83E-3 4.20E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 8.50E-3 1.00E-2 9.92E-3 9.94E-3 9.94E-3 9.94E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.68 0.68 0.69 0.69 0.69 0.69 0.69 0.0 0.0 0.0 +dft:total 1 1 1 0.69 0.70 0.70 0.71 0.71 0.71 0.71 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.269288 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F T 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F T T F 0.000000 1.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 T T F F F 1.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.269 + Becke 1997-3 Exchange Functional 1.000 + Becke 1997-3 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 55.9 + Time prior to 1st pass: 55.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.1325492907 -2.24D+03 1.71D-02 5.85D-02 56.0 + 6.67D-03 4.32D-02 + d= 0,ls=0.0,diis 2 -2235.1523958954 -1.98D-02 2.59D-03 1.52D-03 56.1 + 4.67D-03 1.55D-03 + d= 0,ls=0.0,diis 3 -2235.1533195184 -9.24D-04 9.05D-04 2.60D-04 56.2 + 8.83D-04 2.78D-04 + d= 0,ls=0.0,diis 4 -2235.1534594666 -1.40D-04 5.94D-05 9.62D-07 56.4 + 3.70D-05 6.78D-07 + d= 0,ls=0.0,diis 5 -2235.1534598400 -3.73D-07 4.16D-06 1.10D-08 56.5 + 1.17D-05 2.01D-08 + d= 0,ls=0.0,diis 6 -2235.1534598511 -1.11D-08 3.11D-07 3.18D-11 56.6 + 6.85D-07 1.08D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.153459851074 + One electron energy = -3111.573870456314 + Coulomb energy = 959.093410054695 + Exchange-Corr. energy = -82.672999449455 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000009573 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.839160D+01 + MO Center= 5.4D-17, -3.4D-18, -6.1D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.830279 1 As pz 6 -0.538178 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.162368D+00 + MO Center= 1.0D-16, -8.8D-17, 2.6D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.138119 1 As s 2 -0.487796 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.197361D+00 + MO Center= -9.4D-17, -9.9D-17, 7.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.062873 1 As pz 8 0.425031 1 As pz + 10 0.211926 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.197361D+00 + MO Center= -1.5D-16, 1.6D-16, -2.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.983237 1 As py 9 0.416497 1 As px + 7 0.393185 1 As py 11 -0.186901 1 As pz + 6 0.166553 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.197361D+00 + MO Center= -8.7D-18, 2.3D-16, 1.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.000571 1 As px 10 -0.404338 1 As py + 6 0.400117 1 As px 7 -0.161690 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.732396D+00 + MO Center= 8.9D-17, -9.4D-17, -1.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.928685 1 As dxx 21 -0.742818 1 As dyy + 23 -0.185866 1 As dzz 20 -0.169419 1 As dxz + + Vector 11 Occ=1.000000D+00 E=-1.732396D+00 + MO Center= -2.3D-18, 5.7D-17, -2.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.951003 1 As dzz 21 -0.623819 1 As dyy + 19 0.375021 1 As dxy 18 -0.327184 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-1.732396D+00 + MO Center= -1.2D-17, 9.8D-17, -4.4D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.159183 1 As dyz 19 1.147515 1 As dxy + 20 -0.455350 1 As dxz 21 0.159432 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-1.732396D+00 + MO Center= 7.7D-17, 9.0D-18, -6.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.213211 1 As dxy 22 -1.112452 1 As dyz + 20 0.376185 1 As dxz 23 -0.174539 1 As dzz + + Vector 14 Occ=1.000000D+00 E=-1.732396D+00 + MO Center= -2.8D-17, -1.7D-17, -8.1D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.601753 1 As dxz 22 0.599388 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-6.199358D-01 + MO Center= 5.3D-16, -1.5D-16, 2.5D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.637740 1 As s 5 0.420458 1 As s + 3 -0.407072 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.590679D-01 + MO Center= -3.2D-16, 7.7D-16, -3.6D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.664266 1 As py 14 -0.479846 1 As pz + 10 -0.260662 1 As py 16 -0.226780 1 As py + 11 0.188295 1 As pz 12 -0.183970 1 As px + 17 0.163819 1 As pz + + Vector 17 Occ=1.000000D+00 E=-2.590679D-01 + MO Center= 1.2D-16, -1.1D-17, 2.0D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.688115 1 As pz 13 0.474640 1 As py + 11 -0.270020 1 As pz 17 -0.234922 1 As pz + 10 -0.186252 1 As py 16 -0.162042 1 As py + + Vector 18 Occ=1.000000D+00 E=-2.590679D-01 + MO Center= -2.1D-16, -7.3D-17, 2.8D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.815439 1 As px 9 -0.319983 1 As px + 15 -0.278390 1 As px 13 0.197014 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.929398D-01 + MO Center= -5.5D-15, -2.8D-14, -8.9D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.111490 1 As s 4 -1.744722 1 As s + 24 -0.586896 1 As dxx 27 -0.586896 1 As dyy + 29 -0.586896 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.081010D-01 + MO Center= 8.2D-15, 1.1D-15, -8.5D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.269664 1 As px 12 1.101917 1 As px + 9 -0.301688 1 As px 16 0.183461 1 As py + 13 0.159223 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.081010D-01 + MO Center= 9.3D-17, -1.0D-16, 3.1D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.205800 1 As pz 14 1.046492 1 As pz + 16 -0.421029 1 As py 13 -0.365403 1 As py + 11 -0.286514 1 As pz 15 0.157867 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.081010D-01 + MO Center= -3.2D-15, 2.7D-14, 9.7D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.202172 1 As py 13 1.043343 1 As py + 17 0.437892 1 As pz 14 0.380038 1 As pz + 10 -0.285651 1 As py + + Vector 23 Occ=0.000000D+00 E= 3.819850D-01 + MO Center= -1.8D-16, 6.0D-17, 8.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.929121 1 As dzz 28 0.668794 1 As dyz + 24 -0.612040 1 As dxx 27 -0.317080 1 As dyy + 23 -0.226715 1 As dzz 22 -0.163193 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 3.819850D-01 + MO Center= -2.4D-16, -9.7D-17, 4.4D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.799313 1 As dxx 28 0.803243 1 As dyz + 27 -0.774487 1 As dyy 18 -0.195041 1 As dxx + 22 -0.196000 1 As dyz 21 0.188983 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 3.819850D-01 + MO Center= 6.4D-16, -3.2D-16, -8.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.742270 1 As dxy 19 -0.425133 1 As dxy + 28 -0.205631 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.819850D-01 + MO Center= -2.7D-16, 3.2D-18, -2.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.758227 1 As dxz 20 -0.429026 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 3.819850D-01 + MO Center= -6.9D-17, -6.1D-17, -1.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.408820 1 As dyz 27 0.573921 1 As dyy + 29 -0.419068 1 As dzz 22 -0.343767 1 As dyz + 25 0.254374 1 As dxy 24 -0.154853 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.202904D+00 + MO Center= 8.8D-17, 1.1D-16, -1.9D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.435690 1 As s 24 -1.819956 1 As dxx + 27 -1.819956 1 As dyy 29 -1.819956 1 As dzz + 4 0.780817 1 As s 3 -0.621764 1 As s + 2 0.181661 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.838562D+01 + MO Center= 9.2D-20, 2.8D-17, 1.4D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.952890 1 As py 8 0.273339 1 As pz + + Vector 6 Occ=1.000000D+00 E=-7.154561D+00 + MO Center= 1.1D-16, -1.6D-16, 1.7D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136985 1 As s 2 -0.487988 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.187372D+00 + MO Center= 2.9D-17, 1.2D-16, -3.5D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.993786 1 As py 7 0.397397 1 As py + 9 0.396367 1 As px 11 0.176423 1 As pz + 6 0.158500 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.187372D+00 + MO Center= 4.9D-17, 1.5D-16, -1.9D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.068248 1 As pz 8 0.427173 1 As pz + 10 -0.186025 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.187372D+00 + MO Center= -3.8D-17, 7.0D-17, -8.0D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.009284 1 As px 6 0.403594 1 As px + 10 -0.391952 1 As py 7 -0.156734 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.722564D+00 + MO Center= 2.9D-17, -2.7D-17, 1.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.977119 1 As dxx 23 -0.622694 1 As dzz + 21 -0.354425 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.722564D+00 + MO Center= 1.3D-16, 1.5D-16, -6.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.859299 1 As dxz 19 0.841416 1 As dxy + 21 0.624333 1 As dyy 23 -0.486698 1 As dzz + 22 0.469078 1 As dyz + + Vector 12 Occ=1.000000D+00 E=-1.722564D+00 + MO Center= 1.1D-16, -5.7D-17, 1.4D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.994987 1 As dxy 21 -0.673057 1 As dyy + 23 0.575523 1 As dzz 20 0.467520 1 As dxz + 22 0.401952 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.722564D+00 + MO Center= 2.8D-17, -2.8D-18, 3.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.120683 1 As dxy 20 -1.006145 1 As dxz + 22 -0.784561 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.722564D+00 + MO Center= 4.4D-17, -6.1D-17, 4.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.399991 1 As dyz 20 -0.983647 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-4.938173D-01 + MO Center= 5.9D-16, -4.4D-16, 2.3D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.610421 1 As s 4 0.586912 1 As s + 3 -0.437256 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.050996D-01 + MO Center= -6.4D-16, -4.5D-16, -7.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.517512 1 As px 15 -0.424091 1 As px + 14 0.311144 1 As pz 17 -0.254976 1 As pz + 9 -0.222168 1 As px 13 -0.164660 1 As py + + Vector 17 Occ=0.000000D+00 E=-1.050996D-01 + MO Center= 1.3D-18, 6.3D-17, 1.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.528641 1 As py 16 -0.433210 1 As py + 12 0.279408 1 As px 15 -0.228969 1 As px + 10 -0.226946 1 As py 14 -0.184966 1 As pz + 17 0.151576 1 As pz + + Vector 18 Occ=0.000000D+00 E=-1.050996D-01 + MO Center= -1.1D-16, -1.5D-16, 2.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.510607 1 As pz 17 -0.418432 1 As pz + 13 0.291836 1 As py 16 -0.239154 1 As py + 11 -0.219204 1 As pz 12 -0.214137 1 As px + 15 0.175481 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.689637D-01 + MO Center= 1.6D-14, 1.9D-15, 1.2D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.223724 1 As s 4 -1.730997 1 As s + 24 -0.657758 1 As dxx 27 -0.657758 1 As dyy + 29 -0.657758 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.322660D-01 + MO Center= -1.4D-14, 5.3D-16, 1.1D-15, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.244716 1 As px 15 1.210042 1 As px + 9 -0.358137 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.322660D-01 + MO Center= -8.5D-16, -7.1D-15, -7.4D-15, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.910028 1 As pz 17 0.884678 1 As pz + 13 0.849769 1 As py 16 0.826098 1 As py + 11 -0.261839 1 As pz 10 -0.244500 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.322660D-01 + MO Center= -1.4D-16, 5.1D-15, -4.6D-15, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.914656 1 As py 16 0.889176 1 As py + 14 -0.850588 1 As pz 17 -0.826893 1 As pz + 10 -0.263170 1 As py 11 0.244736 1 As pz + + Vector 23 Occ=0.000000D+00 E= 4.795927D-01 + MO Center= 4.5D-17, 7.1D-17, -1.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.333050 1 As dyz 25 -1.006205 1 As dxy + 22 -0.315377 1 As dyz 26 0.282638 1 As dxz + 27 -0.278617 1 As dyy 19 0.238051 1 As dxy + 24 0.222212 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.795927D-01 + MO Center= 3.5D-16, -3.9D-16, -5.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.823615 1 As dyy 28 0.802424 1 As dyz + 24 -0.690573 1 As dxx 25 0.334246 1 As dxy + 21 -0.194854 1 As dyy 22 -0.189840 1 As dyz + 26 0.168099 1 As dxz 18 0.163378 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 4.795927D-01 + MO Center= -3.7D-17, 7.4D-16, -4.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.399944 1 As dxy 28 0.707876 1 As dyz + 24 0.377503 1 As dxx 26 0.364381 1 As dxz + 27 -0.353447 1 As dyy 19 -0.331203 1 As dxy + 22 -0.167472 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.795927D-01 + MO Center= -6.8D-16, 1.1D-16, -1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.002062 1 As dzz 24 -0.610851 1 As dxx + 27 -0.391211 1 As dyy 26 0.238299 1 As dxz + 23 -0.237071 1 As dzz + + Vector 27 Occ=0.000000D+00 E= 4.795927D-01 + MO Center= -4.9D-16, 2.3D-16, -7.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.682863 1 As dxz 28 -0.455624 1 As dyz + 20 -0.398137 1 As dxz 25 -0.183142 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.239110D+00 + MO Center= -2.5D-16, -2.6D-16, -4.2D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.305645 1 As s 24 -1.797699 1 As dxx + 27 -1.797699 1 As dyy 29 -1.797699 1 As dzz + 4 0.836828 1 As s 3 -0.598322 1 As s + 2 0.184775 1 As s 18 -0.150892 1 As dxx + 21 -0.150892 1 As dyy 23 -0.150892 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 5 4 6 8 7 9 10 + overlap 1.000 1.000 0.613 0.739 0.775 1.000 0.933 0.944 0.989 0.862 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 14 13 13 15 17 18 16 19 20 + overlap 0.764 0.735 0.656 0.687 0.999 0.727 0.949 0.706 0.999 0.968 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 21 26 23 25 27 24 28 29 + overlap 0.866 0.860 0.911 0.614 0.788 0.961 0.802 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7522 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.87E-4 2.89E-4 2.91E-4 4.85E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.45E-2 6.70E-2 6.76E-2 6.76E-2 6.76E-2 6.76E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.64 0.64 0.65 0.65 0.65 0.65 0.11 0.0 0.0 0.0 +dft:xcrho 60 63 66 0.10 0.10 0.11 0.10 0.10 0.11 1.61E-3 0.0 0.0 0.0 +dft:tabcd 60 63 66 0.14 0.15 0.16 0.14 0.15 0.15 2.34E-3 0.0 0.0 0.0 +dft:ebf 60 63 66 4.40E-2 4.57E-2 4.90E-2 4.51E-2 4.63E-2 4.83E-2 7.31E-4 0.0 0.0 0.0 +dft:excf 60 63 66 0.15 0.16 0.17 0.15 0.16 0.17 2.58E-3 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 2.04E-3 2.04E-3 2.04E-3 1.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.65E-5 4.84E-5 5.13E-5 8.54E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.50E-3 4.00E-3 4.80E-3 4.80E-3 4.81E-3 8.01E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.64 0.64 0.65 0.65 0.65 0.65 0.11 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.75E-3 4.00E-3 3.69E-3 3.78E-3 3.81E-3 4.19E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 7.25E-3 1.00E-2 9.78E-3 9.80E-3 9.81E-3 9.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.73 0.73 0.73 0.74 0.74 0.74 0.74 0.0 0.0 0.0 +dft:total 1 1 1 0.74 0.74 0.75 0.76 0.76 0.76 0.76 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F T 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F T T F 0.000000 1.000000 + 40 F F F F F 0.000000 0.000000 + 41 T T F F F 1.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.000 + Becke 1997-D Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 56.7 + Time prior to 1st pass: 56.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2236.4575798054 -2.24D+03 2.48D-02 1.51D-01 56.8 + 1.03D-02 1.31D-01 + d= 0,ls=0.0,diis 2 -2236.4847519593 -2.72D-02 8.29D-03 6.26D-03 56.9 + 9.13D-03 5.40D-03 + d= 0,ls=0.0,diis 3 -2236.4878588685 -3.11D-03 2.66D-03 2.15D-03 57.0 + 2.95D-03 2.89D-03 + d= 0,ls=0.0,diis 4 -2236.4893097773 -1.45D-03 1.49D-04 2.27D-06 57.1 + 1.71D-04 8.62D-06 + d= 0,ls=0.0,diis 5 -2236.4893129298 -3.15D-06 1.63D-05 3.87D-08 57.2 + 1.93D-05 6.88D-08 + d= 0,ls=0.0,diis 6 -2236.4893129660 -3.62D-08 6.28D-07 1.01D-10 57.3 + 3.28D-06 4.45D-10 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + + + Total DFT energy = -2236.489312965999 + One electron energy = -3112.448516958118 + Coulomb energy = 960.011016039725 + Exchange-Corr. energy = -84.051812047605 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000007695 + + Total iterative time = 0.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.788237D+01 + MO Center= -1.8D-17, 2.1D-17, -6.6D-19, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.910732 1 As py 6 -0.326575 1 As px + 8 0.224826 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.849835D+00 + MO Center= -1.7D-16, 1.9D-16, -5.9D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.133218 1 As s 2 -0.488428 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.959100D+00 + MO Center= -3.0D-18, -1.2D-16, -1.5D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.729240 1 As py 11 0.628991 1 As pz + 9 -0.498863 1 As px 7 0.290981 1 As py + 8 0.250980 1 As pz 6 -0.199056 1 As px + + Vector 8 Occ=1.000000D+00 E=-4.959100D+00 + MO Center= 1.7D-17, -1.8D-16, 2.0D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.883535 1 As pz 10 -0.515985 1 As py + 9 0.359736 1 As px 8 0.352548 1 As pz + 7 -0.205888 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.959100D+00 + MO Center= -5.6D-17, -1.9D-17, 1.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.893315 1 As px 10 0.615023 1 As py + 6 0.356450 1 As px 7 0.245407 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.613082D+00 + MO Center= 5.5D-17, 5.5D-17, 1.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.885131 1 As dyy 18 -0.800791 1 As dxx + 22 -0.279784 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-1.613082D+00 + MO Center= 1.1D-16, 1.3D-16, -2.6D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.571819 1 As dyz 19 -0.624853 1 As dxy + 21 0.154683 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.613082D+00 + MO Center= -1.9D-17, -1.6D-17, -2.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.892839 1 As dzz 19 -0.539006 1 As dxy + 18 -0.512579 1 As dxx 20 0.495060 1 As dxz + 21 -0.380260 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-1.613082D+00 + MO Center= 8.2D-17, -2.7D-17, -1.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.447659 1 As dxz 19 -0.601295 1 As dxy + 23 -0.390412 1 As dzz 18 0.216453 1 As dxx + 22 -0.178255 1 As dyz 21 0.173959 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-1.613082D+00 + MO Center= -1.9D-17, 7.1D-17, 3.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.379917 1 As dxy 20 0.766361 1 As dxz + 22 0.603270 1 As dyz 18 -0.161848 1 As dxx + + Vector 15 Occ=1.000000D+00 E=-5.478184D-01 + MO Center= -6.8D-17, 1.8D-17, -6.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.671287 1 As s 3 -0.417146 1 As s + 5 0.390668 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.164320D-01 + MO Center= 4.8D-17, 2.8D-17, 2.7D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.586429 1 As py 14 -0.588581 1 As pz + 12 0.241736 1 As px 10 -0.227368 1 As py + 11 0.228203 1 As pz 16 -0.174209 1 As py + 17 0.174848 1 As pz + + Vector 17 Occ=1.000000D+00 E=-2.164320D-01 + MO Center= -4.2D-16, -1.8D-15, 4.8D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.742583 1 As px 14 0.427006 1 As pz + 9 -0.287912 1 As px 15 -0.220597 1 As px + 11 -0.165557 1 As pz + + Vector 18 Occ=1.000000D+00 E=-2.164320D-01 + MO Center= 3.6D-17, -8.7D-17, -5.3D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.624392 1 As py 14 0.469043 1 As pz + 12 -0.372687 1 As px 10 -0.242087 1 As py + 16 -0.185486 1 As py 11 -0.181856 1 As pz + + Vector 19 Occ=0.000000D+00 E= 1.773158D-01 + MO Center= -3.9D-14, -2.4D-13, 2.7D-14, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.992947 1 As s 4 -1.761709 1 As s + 24 -0.520325 1 As dxx 27 -0.520325 1 As dyy + 29 -0.520325 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.784151D-01 + MO Center= 5.2D-14, 2.6D-15, -2.2D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.291684 1 As px 12 1.096020 1 As px + 9 -0.297093 1 As px + + Vector 21 Occ=0.000000D+00 E= 1.784151D-01 + MO Center= -1.3D-15, 1.9D-14, -7.9D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.255882 1 As pz 14 1.065641 1 As pz + 16 -0.307698 1 As py 11 -0.288858 1 As pz + 13 -0.261088 1 As py + + Vector 22 Occ=0.000000D+00 E= 1.784151D-01 + MO Center= -1.0D-14, 2.2D-13, 5.4D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.254507 1 As py 13 1.064475 1 As py + 17 0.308245 1 As pz 10 -0.288542 1 As py + 14 0.261552 1 As pz + + Vector 23 Occ=0.000000D+00 E= 3.278657D-01 + MO Center= -6.0D-16, 2.0D-15, -1.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.497793 1 As dxy 26 -0.938244 1 As dxz + 19 -0.363930 1 As dxy 20 0.227972 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 3.278657D-01 + MO Center= -9.3D-18, -3.5D-16, 1.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.903733 1 As dxx 27 -0.861901 1 As dyy + 18 -0.219587 1 As dxx 21 0.209422 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 3.278657D-01 + MO Center= 3.0D-16, 2.0D-16, 4.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.260544 1 As dxz 28 0.858324 1 As dyz + 25 0.748314 1 As dxy 20 -0.306284 1 As dxz + 29 0.282635 1 As dzz 22 -0.208553 1 As dyz + 19 -0.181823 1 As dxy 27 -0.168716 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 3.278657D-01 + MO Center= 3.3D-16, 9.2D-17, -5.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.978492 1 As dzz 27 -0.520773 1 As dyy + 24 -0.457718 1 As dxx 28 -0.328204 1 As dyz + 26 -0.296497 1 As dxz 23 -0.237751 1 As dzz + 25 -0.237427 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.278657D-01 + MO Center= 2.1D-17, -2.4D-17, 5.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.510193 1 As dyz 26 -0.753624 1 As dxz + 25 -0.517336 1 As dxy 22 -0.366943 1 As dyz + 20 0.183114 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.119418D+00 + MO Center= 8.3D-17, 1.1D-16, -3.3D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.538825 1 As s 24 -1.837565 1 As dxx + 27 -1.837565 1 As dyy 29 -1.837565 1 As dzz + 4 0.707946 1 As s 3 -0.636617 1 As s + 2 0.174346 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.787739D+01 + MO Center= 1.3D-17, 2.1D-17, -7.0D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.829854 1 As py 6 0.542474 1 As px + + Vector 6 Occ=1.000000D+00 E=-6.846266D+00 + MO Center= -3.6D-17, -3.7D-17, -3.1D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.132102 1 As s 2 -0.488741 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.954602D+00 + MO Center= -3.1D-16, -5.9D-17, -1.6D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.926661 1 As pz 9 -0.500838 1 As px + 8 0.369702 1 As pz 10 0.261501 1 As py + 6 -0.199815 1 As px + + Vector 8 Occ=1.000000D+00 E=-4.954602D+00 + MO Center= 3.9D-16, 3.7D-17, 1.4D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.951889 1 As px 11 0.520878 1 As pz + 6 0.379768 1 As px 8 0.207810 1 As pz + + Vector 9 Occ=1.000000D+00 E=-4.954602D+00 + MO Center= -3.3D-18, -1.5D-16, 4.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.053102 1 As py 7 0.420148 1 As py + 11 -0.218878 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.602974D+00 + MO Center= -1.9D-17, 4.2D-18, 1.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.871434 1 As dxx 21 -0.792918 1 As dyy + 19 0.367112 1 As dxy 22 0.188639 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-1.602974D+00 + MO Center= 2.6D-16, -8.3D-17, 2.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.319403 1 As dxz 19 -0.983832 1 As dxy + 22 0.462936 1 As dyz + + Vector 12 Occ=1.000000D+00 E=-1.602974D+00 + MO Center= -3.7D-17, 1.3D-16, -1.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.478167 1 As dyz 19 0.743957 1 As dxy + 21 0.263839 1 As dyy 23 -0.173116 1 As dzz + + Vector 13 Occ=1.000000D+00 E=-1.602974D+00 + MO Center= 3.9D-17, 7.3D-17, 9.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.011426 1 As dxy 20 1.013909 1 As dxz + 22 -0.723848 1 As dyz 23 -0.344708 1 As dzz + 21 0.256971 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-1.602974D+00 + MO Center= 5.7D-17, -6.8D-17, 3.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.911691 1 As dzz 19 0.530010 1 As dxy + 21 -0.464274 1 As dyy 18 -0.447416 1 As dxx + 20 0.429059 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-4.511123D-01 + MO Center= -7.8D-16, -4.7D-16, -2.0D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.712934 1 As s 4 0.532934 1 As s + 3 -0.460117 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.517148D-01 + MO Center= 2.7D-16, -1.3D-16, -1.8D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.625627 1 As pz 17 -0.471994 1 As pz + 11 -0.263873 1 As pz + + Vector 17 Occ=0.000000D+00 E=-1.517148D-01 + MO Center= -7.0D-16, 4.7D-16, -3.6D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.574738 1 As py 16 -0.433602 1 As py + 12 -0.248549 1 As px 10 -0.242409 1 As py + 15 0.187514 1 As px 14 0.171940 1 As pz + + Vector 18 Occ=0.000000D+00 E=-1.517148D-01 + MO Center= -2.1D-15, -2.4D-15, -1.6D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.592622 1 As px 15 -0.447094 1 As px + 13 0.264145 1 As py 9 -0.249952 1 As px + 16 -0.199280 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.193683D-01 + MO Center= 3.5D-15, 2.7D-15, -3.9D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.097714 1 As s 4 -1.776823 1 As s + 24 -0.598087 1 As dxx 27 -0.598087 1 As dyy + 29 -0.598087 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.013908D-01 + MO Center= -2.6D-15, 3.9D-16, 4.1D-16, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.224932 1 As px 15 1.211762 1 As px + 9 -0.349124 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.013908D-01 + MO Center= 1.1D-16, 8.9D-16, 3.5D-15, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.174260 1 As pz 17 1.161635 1 As pz + 13 0.357165 1 As py 16 0.353325 1 As py + 11 -0.334682 1 As pz 12 0.156965 1 As px + 15 0.155277 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.013908D-01 + MO Center= 1.0D-16, -3.2D-15, 1.3D-15, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.178584 1 As py 16 1.165912 1 As py + 14 -0.368830 1 As pz 17 -0.364865 1 As pz + 10 -0.335914 1 As py + + Vector 23 Occ=0.000000D+00 E= 4.174508D-01 + MO Center= 1.9D-15, 5.0D-16, 4.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.899205 1 As dxy 24 0.753388 1 As dxx + 27 -0.602937 1 As dyy 26 0.504887 1 As dxz + 28 -0.398807 1 As dyz 19 -0.211244 1 As dxy + 18 -0.176989 1 As dxx 29 -0.150451 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 4.174508D-01 + MO Center= 1.3D-16, 4.4D-16, 1.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.992685 1 As dzz 27 -0.626462 1 As dyy + 24 -0.366223 1 As dxx 26 0.300333 1 As dxz + 23 -0.233205 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 4.174508D-01 + MO Center= -1.2D-16, 5.6D-17, 2.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.417700 1 As dyz 25 -0.450470 1 As dxy + 24 0.438029 1 As dxx 27 -0.426759 1 As dyy + 26 -0.411116 1 As dxz 22 -0.333051 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.174508D-01 + MO Center= 3.3D-16, 1.6D-15, 8.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.364854 1 As dxy 28 0.879658 1 As dyz + 24 -0.386331 1 As dxx 19 -0.320636 1 As dxy + 27 0.274344 1 As dyy 22 -0.206652 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 4.174508D-01 + MO Center= -1.9D-17, -4.9D-17, 1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.611400 1 As dxz 25 -0.496119 1 As dxy + 28 0.425530 1 As dyz 20 -0.378556 1 As dxz + 27 0.173134 1 As dyy 29 -0.150411 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.165809D+00 + MO Center= -2.8D-16, -4.8D-16, -5.3D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.399101 1 As s 24 -1.815397 1 As dxx + 27 -1.815397 1 As dyy 29 -1.815397 1 As dzz + 4 0.776029 1 As s 3 -0.608989 1 As s + 2 0.178943 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 3 6 7 8 8 10 + overlap 1.000 1.000 0.743 0.710 0.661 1.000 0.869 0.692 0.709 0.965 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 14 11 12 15 16 18 17 19 20 + overlap 0.667 0.800 0.831 0.667 0.996 0.755 0.807 0.931 0.996 0.968 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 27 23 26 24 25 28 29 + overlap 0.840 0.836 0.719 0.748 0.642 0.924 0.840 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7576 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.84E-4 2.85E-4 2.86E-4 4.77E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.62E-2 6.90E-2 6.96E-2 6.96E-2 6.96E-2 6.96E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.59 0.60 0.60 0.60 0.60 0.60 1.00E-1 0.0 0.0 0.0 +dft:xcrho 54 63 66 0.10 0.11 0.11 0.10 0.10 0.11 1.62E-3 0.0 0.0 0.0 +dft:tabcd 54 63 66 0.14 0.15 0.16 0.15 0.15 0.16 2.42E-3 0.0 0.0 0.0 +dft:ebf 54 63 66 4.20E-2 4.42E-2 4.60E-2 4.51E-2 4.61E-2 4.75E-2 7.20E-4 0.0 0.0 0.0 +dft:excf 54 63 66 0.10 0.11 0.12 0.11 0.11 0.12 1.75E-3 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 1.78E-3 1.79E-3 1.79E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.58E-5 4.77E-5 5.17E-5 8.62E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.49E-3 1.49E-3 1.49E-3 1.24E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.00E-3 5.00E-3 4.83E-3 4.83E-3 4.83E-3 8.05E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.59 0.60 0.60 0.60 0.60 0.60 1.00E-1 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.75E-3 4.00E-3 3.82E-3 3.91E-3 3.95E-3 4.34E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 7.25E-3 8.00E-3 9.86E-3 9.87E-3 9.87E-3 9.87E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.67 0.68 0.68 0.69 0.69 0.69 0.69 0.0 0.0 0.0 +dft:total 1 1 1 0.69 0.69 0.70 0.71 0.71 0.71 0.71 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F T 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F T T F 0.000000 1.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 T T F F F 1.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.000 + Becke 1997GGA-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 57.4 + Time prior to 1st pass: 57.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2236.8957745812 -2.24D+03 2.60D-02 1.66D-01 57.5 + 1.01D-02 1.44D-01 + d= 0,ls=0.0,diis 2 -2236.9264431674 -3.07D-02 8.02D-03 7.27D-03 57.6 + 9.39D-03 6.51D-03 + d= 0,ls=0.0,diis 3 -2236.9299461993 -3.50D-03 2.61D-03 2.09D-03 57.7 + 2.83D-03 2.69D-03 + d= 0,ls=0.0,diis 4 -2236.9312823194 -1.34D-03 1.15D-04 1.12D-06 57.8 + 1.41D-04 5.81D-06 + d= 0,ls=0.0,diis 5 -2236.9312841216 -1.80D-06 1.85D-05 4.07D-08 57.9 + 2.51D-05 8.63D-08 + d= 0,ls=0.0,diis 6 -2236.9312841695 -4.79D-08 7.50D-07 1.49D-10 58.0 + 2.67D-06 3.23D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2236.931284169499 + One electron energy = -3113.017029656959 + Coulomb energy = 960.609778558920 + Exchange-Corr. energy = -84.524033071460 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000006883 + + Total iterative time = 0.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.792093D+01 + MO Center= -4.3D-17, 2.9D-17, -1.7D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.949456 1 As px 7 -0.276914 1 As py + + Vector 6 Occ=1.000000D+00 E=-6.870296D+00 + MO Center= -7.0D-17, -3.8D-17, -3.5D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.135485 1 As s 2 -0.488424 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.978617D+00 + MO Center= 4.9D-17, 1.1D-17, 6.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.851161 1 As px 11 -0.538160 1 As pz + 10 -0.403910 1 As py 6 0.339534 1 As px + 8 -0.214676 1 As pz 7 -0.161122 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.978617D+00 + MO Center= 9.7D-18, -1.1D-17, 1.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.913513 1 As pz 10 -0.463492 1 As py + 8 0.364407 1 As pz 9 0.357638 1 As px + 7 -0.184890 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.978617D+00 + MO Center= -8.2D-17, 1.8D-16, 5.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.894018 1 As py 9 0.569960 1 As px + 7 0.356630 1 As py 11 0.230462 1 As pz + 6 0.227361 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.630089D+00 + MO Center= -1.4D-17, -6.7D-17, -2.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.944949 1 As dxx 21 -0.723220 1 As dyy + 23 -0.221728 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.630089D+00 + MO Center= -4.4D-18, -3.6D-17, 4.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.678825 1 As dyz 19 -0.354463 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.630089D+00 + MO Center= -3.8D-17, -4.6D-17, -2.7D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957508 1 As dzz 21 -0.663359 1 As dyy + 18 -0.294149 1 As dxx 19 -0.188529 1 As dxy + 20 0.168215 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.630089D+00 + MO Center= -4.4D-17, 4.4D-17, -3.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.229103 1 As dxz 19 1.144641 1 As dxy + 22 0.245340 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.630089D+00 + MO Center= -1.1D-16, -1.8D-16, -1.7D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.211080 1 As dxy 20 1.188180 1 As dxz + 22 0.253332 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-5.510461D-01 + MO Center= 2.4D-17, -6.1D-16, 1.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.672985 1 As s 3 -0.414241 1 As s + 5 0.374899 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.191907D-01 + MO Center= -2.2D-15, 2.8D-15, 2.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.822968 1 As py 10 -0.316986 1 As py + 16 -0.228113 1 As py 12 -0.217858 1 As px + 14 -0.211015 1 As pz + + Vector 17 Occ=1.000000D+00 E=-2.191907D-01 + MO Center= -2.5D-16, -1.7D-15, 2.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.818994 1 As px 9 -0.315455 1 As px + 14 -0.278111 1 As pz 15 -0.227011 1 As px + + Vector 18 Occ=1.000000D+00 E=-2.191907D-01 + MO Center= -2.3D-16, 1.1D-15, -1.6D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.804607 1 As pz 11 -0.309914 1 As pz + 13 0.266121 1 As py 12 0.225949 1 As px + 17 -0.223024 1 As pz + + Vector 19 Occ=0.000000D+00 E= 1.838312D-01 + MO Center= 8.7D-14, 3.5D-14, 2.2D-15, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.201550 1 As px 12 1.008716 1 As px + 16 0.484972 1 As py 13 0.407140 1 As py + 9 -0.271836 1 As px + + Vector 20 Occ=0.000000D+00 E= 1.838312D-01 + MO Center= -4.9D-14, 1.2D-13, 2.1D-14, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.184678 1 As py 13 0.994552 1 As py + 15 -0.481300 1 As px 12 -0.404058 1 As px + 10 -0.268019 1 As py 17 0.210072 1 As pz + 14 0.176358 1 As pz + + Vector 21 Occ=0.000000D+00 E= 1.838312D-01 + MO Center= 7.7D-15, -2.4D-14, 1.5D-13, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.278589 1 As pz 14 1.073392 1 As pz + 11 -0.289265 1 As pz 16 -0.201450 1 As py + 13 -0.169120 1 As py + + Vector 22 Occ=0.000000D+00 E= 1.861162D-01 + MO Center= -4.5D-14, -1.3D-13, -1.8D-13, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.969831 1 As s 4 -1.765758 1 As s + 24 -0.507785 1 As dxx 27 -0.507785 1 As dyy + 29 -0.507785 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 3.220458D-01 + MO Center= 1.6D-16, -2.3D-15, 7.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.925341 1 As dyy 29 -0.739189 1 As dzz + 26 -0.464386 1 As dxz 21 -0.223186 1 As dyy + 25 0.196119 1 As dxy 24 -0.186151 1 As dxx + 23 0.178288 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 3.220458D-01 + MO Center= 1.9D-15, 1.7D-15, -1.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.416887 1 As dxy 26 -0.905434 1 As dxz + 19 -0.341744 1 As dxy 29 0.316297 1 As dzz + 20 0.218385 1 As dxz 24 -0.159543 1 As dxx + 27 -0.156754 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 3.220458D-01 + MO Center= -4.0D-16, -1.2D-15, -2.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.722019 1 As dyz 22 -0.415340 1 As dyz + 26 0.312310 1 As dxz 25 0.242390 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 3.220458D-01 + MO Center= 4.5D-16, -3.8D-16, -6.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.229636 1 As dxz 25 1.008430 1 As dxy + 24 0.347446 1 As dxx 28 -0.348324 1 As dyz + 29 -0.344247 1 As dzz 20 -0.296580 1 As dxz + 19 -0.243227 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.220458D-01 + MO Center= 1.0D-17, 1.9D-16, -4.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.927550 1 As dxx 26 -0.695506 1 As dxz + 29 -0.527220 1 As dzz 27 -0.400331 1 As dyy + 18 -0.223719 1 As dxx 28 0.202084 1 As dyz + 20 0.167752 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.119561D+00 + MO Center= -3.7D-17, -3.9D-16, 3.9D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.559349 1 As s 24 -1.840710 1 As dxx + 27 -1.840710 1 As dyy 29 -1.840710 1 As dzz + 4 0.697686 1 As s 3 -0.638976 1 As s + 2 0.173370 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.791573D+01 + MO Center= -3.0D-17, 3.2D-17, -7.7D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.858046 1 As px 7 -0.500464 1 As py + + Vector 6 Occ=1.000000D+00 E=-6.867672D+00 + MO Center= 6.4D-17, -5.4D-17, 1.0D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.134010 1 As s 2 -0.488773 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.975041D+00 + MO Center= 7.8D-18, 6.9D-17, 4.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.810839 1 As py 11 0.693435 1 As pz + 7 0.323400 1 As py 8 0.276574 1 As pz + 9 -0.201660 1 As px + + Vector 8 Occ=1.000000D+00 E=-4.975041D+00 + MO Center= 8.4D-17, -4.0D-17, 1.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.918375 1 As px 10 0.491119 1 As py + 6 0.366290 1 As px 11 -0.307194 1 As pz + 7 0.195881 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.975041D+00 + MO Center= -9.2D-17, 6.3D-17, 6.6D-18, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.777019 1 As pz 9 0.543046 1 As px + 10 -0.529453 1 As py 8 0.309911 1 As pz + 6 0.216592 1 As px 7 -0.211170 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.620331D+00 + MO Center= 7.0D-17, 3.1D-17, 2.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.958401 1 As dyy 18 -0.691487 1 As dxx + 23 -0.266914 1 As dzz 20 -0.151341 1 As dxz + + Vector 11 Occ=1.000000D+00 E=-1.620331D+00 + MO Center= 4.3D-17, 2.9D-18, -2.4D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.934090 1 As dzz 18 -0.709996 1 As dxx + 20 0.315641 1 As dxz 21 -0.224094 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.620331D+00 + MO Center= -6.1D-18, -7.3D-18, -1.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.362662 1 As dxz 22 0.896679 1 As dyz + 19 -0.456671 1 As dxy 23 -0.176159 1 As dzz + + Vector 13 Occ=1.000000D+00 E=-1.620331D+00 + MO Center= 6.3D-17, -6.1D-18, -1.3D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.291191 1 As dyz 20 -0.988406 1 As dxz + 19 -0.534924 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.620331D+00 + MO Center= -3.1D-16, -3.0D-17, -1.4D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.566907 1 As dxy 22 0.700690 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-4.436788D-01 + MO Center= -6.8D-16, -7.0D-16, 2.4D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.708734 1 As s 4 0.532679 1 As s + 3 -0.459554 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.446977D-01 + MO Center= -3.8D-16, -9.9D-16, -2.0D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.528403 1 As pz 17 -0.399461 1 As pz + 13 0.359450 1 As py 16 -0.271737 1 As py + 11 -0.222272 1 As pz 10 -0.151202 1 As py + + Vector 17 Occ=0.000000D+00 E=-1.446977D-01 + MO Center= -1.3D-16, -2.1D-17, 1.5D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.633532 1 As px 15 -0.478937 1 As px + 9 -0.266495 1 As px + + Vector 18 Occ=0.000000D+00 E=-1.446977D-01 + MO Center= 3.7D-16, 1.1D-15, 3.1D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.540042 1 As py 16 -0.408260 1 As py + 14 -0.349599 1 As pz 17 0.264289 1 As pz + 10 -0.227168 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.296949D-01 + MO Center= 4.8D-16, 2.2D-15, 1.1D-14, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.097829 1 As s 4 -1.776145 1 As s + 24 -0.598104 1 As dxx 27 -0.598104 1 As dyy + 29 -0.598104 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.066270D-01 + MO Center= -5.5D-16, -1.3D-15, 7.4D-17, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.092178 1 As py 16 1.079976 1 As py + 12 0.580048 1 As px 15 0.573567 1 As px + 10 -0.310560 1 As py 9 -0.164936 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.066270D-01 + MO Center= 8.3D-16, -5.2D-16, 9.8D-17, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.091983 1 As px 15 1.079783 1 As px + 13 -0.581538 1 As py 16 -0.575041 1 As py + 9 -0.310505 1 As px 10 0.165360 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.066270D-01 + MO Center= -4.9D-16, -2.8D-16, -1.1D-14, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.236164 1 As pz 17 1.222353 1 As pz + 11 -0.351503 1 As pz + + Vector 23 Occ=0.000000D+00 E= 4.227096D-01 + MO Center= 4.1D-18, 4.2D-16, -3.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.946312 1 As dxx 29 -0.506120 1 As dzz + 25 0.500379 1 As dxy 27 -0.440192 1 As dyy + 26 -0.432724 1 As dxz 18 -0.219936 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.227096D-01 + MO Center= 2.5D-17, -2.5D-16, -9.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.875150 1 As dyy 29 -0.874350 1 As dzz + 25 -0.227405 1 As dxy 21 -0.203397 1 As dyy + 23 0.203212 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 4.227096D-01 + MO Center= -4.7D-16, 2.3D-16, -2.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.459923 1 As dxy 28 0.858056 1 As dyz + 19 -0.339307 1 As dxy 26 0.256315 1 As dxz + 27 0.231929 1 As dyy 24 -0.210569 1 As dxx + 22 -0.199424 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.227096D-01 + MO Center= 2.8D-16, -4.0D-16, -9.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.343418 1 As dxz 28 -1.047888 1 As dyz + 25 0.434369 1 As dxy 20 -0.312230 1 As dxz + 22 0.243544 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 4.227096D-01 + MO Center= 1.2D-16, 1.2D-15, -1.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.129723 1 As dyz 26 1.035682 1 As dxz + 25 -0.712996 1 As dxy 24 0.301696 1 As dxx + 22 -0.262564 1 As dyz 20 -0.240707 1 As dxz + 19 0.165710 1 As dxy 27 -0.157408 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.168976D+00 + MO Center= -9.9D-18, -1.9D-16, 2.2D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.399970 1 As s 24 -1.815408 1 As dxx + 27 -1.815408 1 As dyy 29 -1.815408 1 As dzz + 4 0.775931 1 As s 3 -0.609484 1 As s + 2 0.178664 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 9 8 10 + overlap 1.000 1.000 0.810 0.821 0.966 1.000 0.740 0.976 0.757 0.874 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 11 12 14 15 18 17 16 20 21 + overlap 0.794 0.871 0.693 0.737 0.996 0.862 0.825 0.854 0.750 0.747 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 24 27 27 26 23 28 29 + overlap 0.965 0.995 0.914 0.679 0.657 0.818 0.924 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7580 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 9.99D-08 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.86E-4 2.87E-4 2.88E-4 4.80E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.47E-2 6.80E-2 6.76E-2 6.76E-2 6.76E-2 6.76E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.59 0.60 0.60 0.60 0.60 0.60 1.00E-1 0.0 0.0 0.0 +dft:xcrho 54 63 72 0.10 0.11 0.11 0.10 0.11 0.11 1.51E-3 0.0 0.0 0.0 +dft:tabcd 54 63 72 0.14 0.15 0.16 0.15 0.15 0.16 2.22E-3 0.0 0.0 0.0 +dft:ebf 54 63 72 4.30E-2 4.57E-2 4.90E-2 4.52E-2 4.60E-2 4.73E-2 6.57E-4 0.0 0.0 0.0 +dft:excf 54 63 72 0.10 0.11 0.12 0.11 0.11 0.12 1.60E-3 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.75E-3 2.00E-3 1.78E-3 1.78E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.82E-5 5.01E-5 5.20E-5 8.66E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 1.50E-3 2.00E-3 1.47E-3 1.47E-3 1.47E-3 1.23E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 5.25E-3 6.00E-3 4.89E-3 4.89E-3 4.89E-3 8.16E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.59 0.60 0.60 0.60 0.60 0.60 1.00E-1 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.00E-3 1.00E-3 3.68E-3 3.76E-3 3.80E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 1.00E-2 1.20E-2 1.34E-2 1.34E-2 1.34E-2 1.34E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.67 0.68 0.69 0.70 0.70 0.70 0.70 0.0 0.0 0.0 +dft:total 1 1 1 0.69 0.70 0.70 0.71 0.71 0.71 0.71 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 4.02D-05s + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.219847 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F T 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F T T F 0.000000 1.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 T T F F F 1.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.220 + Becke 1998 Exchange Functional 1.000 + Becke 1998 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 58.1 + Time prior to 1st pass: 58.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.3479110327 -2.24D+03 1.88D-02 7.99D-02 58.2 + 4.92D-03 6.06D-02 + d= 0,ls=0.0,diis 2 -2235.3691362631 -2.12D-02 3.78D-03 2.09D-03 58.3 + 4.46D-03 2.05D-03 + d= 0,ls=0.0,diis 3 -2235.3704897909 -1.35D-03 1.23D-03 4.56D-04 58.4 + 6.90D-04 4.30D-04 + d= 0,ls=0.0,diis 4 -2235.3707129225 -2.23D-04 8.76D-05 9.68D-07 58.5 + 2.09D-04 2.16D-06 + d= 0,ls=0.0,diis 5 -2235.3707141591 -1.24D-06 4.33D-06 8.08D-09 58.6 + 3.21D-05 3.20D-08 + d= 0,ls=0.0,diis 6 -2235.3707141789 -1.98D-08 2.52D-07 2.29D-11 58.7 + 7.28D-07 1.89D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.370714178915 + One electron energy = -3111.634170982384 + Coulomb energy = 959.153352325804 + Exchange-Corr. energy = -82.889895522334 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000009245 + + Total iterative time = 0.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.830139D+01 + MO Center= 1.2D-17, 7.6D-18, 3.6D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.913346 1 As px 7 -0.387911 1 As py + + Vector 6 Occ=1.000000D+00 E=-7.093704D+00 + MO Center= 2.7D-17, -8.2D-17, -3.8D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.133796 1 As s 2 -0.488179 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.146579D+00 + MO Center= 2.0D-16, 1.5D-16, 1.7D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.661707 1 As py 11 -0.624050 1 As pz + 9 0.589522 1 As px 7 0.264538 1 As py + 8 -0.249484 1 As pz 6 0.235680 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.146579D+00 + MO Center= -3.2D-17, 8.8D-17, 7.1D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.808532 1 As pz 10 0.720321 1 As py + 8 0.323236 1 As pz 7 0.287971 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.146579D+00 + MO Center= -4.1D-17, -5.8D-17, 2.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.908323 1 As px 10 -0.467025 1 As py + 6 0.363131 1 As px 11 0.362860 1 As pz + 7 -0.186708 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.708237D+00 + MO Center= -4.0D-17, 9.1D-17, 2.5D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.659592 1 As dyz 20 0.212739 1 As dxz + 19 -0.198989 1 As dxy 21 -0.187772 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.708237D+00 + MO Center= -3.7D-17, 1.6D-17, 1.3D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.945059 1 As dxx 21 -0.679399 1 As dyy + 23 -0.265660 1 As dzz 22 -0.219143 1 As dyz + 20 -0.208050 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.708237D+00 + MO Center= -1.0D-16, 6.6D-17, 4.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.369815 1 As dxz 23 0.520805 1 As dzz + 21 -0.453019 1 As dyy 22 -0.303517 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.708237D+00 + MO Center= 1.4D-17, -9.6D-17, -7.1D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.988778 1 As dxz 23 -0.795791 1 As dzz + 21 0.527419 1 As dyy 18 0.268372 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-1.708237D+00 + MO Center= 2.2D-18, 1.2D-16, -6.1D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.699056 1 As dxy 22 0.224812 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-6.092569D-01 + MO Center= 6.7D-16, -8.8D-16, 8.0D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.647996 1 As s 3 -0.409703 1 As s + 5 0.408936 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.529727D-01 + MO Center= 1.2D-16, -4.6D-16, -1.2D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.733079 1 As pz 12 0.414895 1 As px + 11 -0.287470 1 As pz 17 -0.244701 1 As pz + 9 -0.162697 1 As px + + Vector 17 Occ=1.000000D+00 E=-2.529727D-01 + MO Center= 7.4D-16, 5.7D-16, -5.8D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.782183 1 As py 10 -0.306726 1 As py + 16 -0.261093 1 As py 12 0.247485 1 As px + 14 -0.198771 1 As pz + + Vector 18 Occ=1.000000D+00 E=-2.529727D-01 + MO Center= -7.8D-16, -1.5D-17, 4.8D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.692230 1 As px 14 -0.368314 1 As pz + 13 -0.312621 1 As py 9 -0.271452 1 As px + 15 -0.231066 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.922931D-01 + MO Center= 6.8D-13, -1.4D-12, -6.8D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.088292 1 As s 4 -1.746641 1 As s + 24 -0.573350 1 As dxx 27 -0.573350 1 As dyy + 29 -0.573350 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.927636D-01 + MO Center= 3.2D-13, 3.5D-13, -8.0D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.943783 1 As py 15 0.849935 1 As px + 13 0.816025 1 As py 12 0.734881 1 As px + 10 -0.223305 1 As py 17 -0.214104 1 As pz + 9 -0.201100 1 As px 14 -0.185121 1 As pz + + Vector 21 Occ=0.000000D+00 E= 1.927636D-01 + MO Center= -1.1D-12, 9.6D-13, -3.7D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.960541 1 As px 16 -0.857437 1 As py + 12 0.830514 1 As px 13 -0.741367 1 As py + 9 -0.227270 1 As px 10 0.202875 1 As py + + Vector 22 Occ=0.000000D+00 E= 1.927636D-01 + MO Center= 7.4D-14, 1.1D-13, 7.9D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.269645 1 As pz 14 1.097775 1 As pz + 11 -0.300406 1 As pz 16 0.181748 1 As py + 13 0.157145 1 As py + + Vector 23 Occ=0.000000D+00 E= 3.705402D-01 + MO Center= -2.9D-17, 4.9D-16, 9.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.690531 1 As dyz 22 -0.413304 1 As dyz + 29 0.281462 1 As dzz 27 -0.193317 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 3.705402D-01 + MO Center= 2.1D-17, 1.3D-16, -3.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.974482 1 As dzz 24 -0.607024 1 As dxx + 28 -0.470623 1 As dyz 27 -0.367459 1 As dyy + 23 -0.238243 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 3.705402D-01 + MO Center= -5.2D-17, 4.7D-16, 5.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.929871 1 As dyy 24 -0.813799 1 As dxx + 21 -0.227336 1 As dyy 18 0.198959 1 As dxx + 28 0.164473 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.705402D-01 + MO Center= -3.5D-16, 5.3D-17, -1.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.574746 1 As dxz 25 -0.793686 1 As dxy + 20 -0.384996 1 As dxz 19 0.194041 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.705402D-01 + MO Center= 1.0D-16, -1.8D-16, -9.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.572824 1 As dxy 26 0.794179 1 As dxz + 19 -0.384526 1 As dxy 20 -0.194162 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.180607D+00 + MO Center= -1.7D-16, 1.6D-16, 3.2D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.458284 1 As s 24 -1.824496 1 As dxx + 27 -1.824496 1 As dyy 29 -1.824496 1 As dzz + 4 0.767166 1 As s 3 -0.621466 1 As s + 2 0.180868 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.829539D+01 + MO Center= 3.9D-17, 2.5D-17, -3.4D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.781061 1 As px 8 -0.612748 1 As pz + + Vector 6 Occ=1.000000D+00 E=-7.086938D+00 + MO Center= 5.0D-17, -2.1D-16, -1.0D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.132722 1 As s 2 -0.488393 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.137861D+00 + MO Center= 1.8D-16, -1.9D-17, 3.1D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.945505 1 As px 10 0.446340 1 As py + 6 0.377978 1 As px 11 -0.287255 1 As pz + 7 0.178430 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.137861D+00 + MO Center= 2.8D-17, -6.7D-18, -1.9D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.920358 1 As pz 9 0.448298 1 As px + 8 0.367925 1 As pz 10 -0.357331 1 As py + 6 0.179213 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.137861D+00 + MO Center= -6.6D-17, 2.7D-16, 2.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.921309 1 As py 11 0.496126 1 As pz + 7 0.368305 1 As py 9 -0.284190 1 As px + 8 0.198333 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.698425D+00 + MO Center= -7.2D-17, -5.7D-17, -2.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.905618 1 As dxx 21 -0.693543 1 As dyy + 22 -0.478933 1 As dyz 23 -0.212075 1 As dzz + 19 -0.183420 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-1.698425D+00 + MO Center= -1.6D-17, 7.9D-17, -3.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.179628 1 As dyz 20 -1.066932 1 As dxz + 19 0.495410 1 As dxy 18 0.239220 1 As dxx + 21 -0.169167 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.698425D+00 + MO Center= 3.3D-17, -8.4D-17, 2.4D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.893899 1 As dzz 21 -0.678978 1 As dyy + 20 0.450063 1 As dxz 22 0.328239 1 As dyz + 18 -0.214921 1 As dxx 19 0.184354 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.698425D+00 + MO Center= -7.1D-19, 1.1D-17, -3.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.245282 1 As dxz 22 1.002721 1 As dyz + 23 -0.356880 1 As dzz 18 0.244308 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-1.698425D+00 + MO Center= -1.4D-16, 1.7D-16, 7.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.625596 1 As dxy 22 -0.471923 1 As dyz + 20 0.252256 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-4.929989D-01 + MO Center= -5.5D-16, -2.3D-16, -6.6D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.584917 1 As s 5 0.572584 1 As s + 3 -0.440683 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.153169D-01 + MO Center= 3.9D-16, 1.8D-15, 3.3D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.631766 1 As py 16 -0.418628 1 As py + 10 -0.263475 1 As py 12 -0.264436 1 As px + 15 0.175224 1 As px + + Vector 17 Occ=0.000000D+00 E=-1.153169D-01 + MO Center= 1.5D-15, -2.5D-16, 1.3D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.553411 1 As px 15 -0.366708 1 As px + 14 0.323709 1 As pz 13 0.241628 1 As py + 9 -0.230797 1 As px 17 -0.214500 1 As pz + 16 -0.160110 1 As py + + Vector 18 Occ=0.000000D+00 E=-1.153169D-01 + MO Center= 2.2D-15, -1.3D-15, 3.4D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.603546 1 As pz 17 -0.399929 1 As pz + 12 -0.305360 1 As px 11 -0.251706 1 As pz + 15 0.202342 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.909246D-01 + MO Center= -1.0D-15, -1.6D-14, -4.1D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.108589 1 As s 4 -1.761977 1 As s + 24 -0.593919 1 As dxx 27 -0.593919 1 As dyy + 29 -0.593919 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.431234D-01 + MO Center= -4.0D-16, 2.3D-17, 3.8D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.233266 1 As pz 14 1.213432 1 As pz + 11 -0.345011 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.431234D-01 + MO Center= 4.8D-15, 1.2D-15, 4.0D-16, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.197868 1 As px 12 1.178604 1 As px + 9 -0.335108 1 As px 16 0.294008 1 As py + 13 0.289279 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.431234D-01 + MO Center= -3.6D-15, 1.5D-14, -2.9D-16, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.202397 1 As py 13 1.183060 1 As py + 10 -0.336375 1 As py 15 -0.293411 1 As px + 12 -0.288693 1 As px + + Vector 23 Occ=0.000000D+00 E= 4.533241D-01 + MO Center= 3.0D-16, -7.8D-17, -9.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.925921 1 As dzz 24 -0.829305 1 As dxx + 23 -0.219581 1 As dzz 18 0.196669 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.533241D-01 + MO Center= -6.0D-16, -1.7D-15, -4.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.996978 1 As dyy 24 -0.592921 1 As dxx + 29 -0.404057 1 As dzz 26 0.266717 1 As dxz + 21 -0.236432 1 As dyy 28 0.198086 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 4.533241D-01 + MO Center= -3.1D-16, 1.2D-15, -1.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.725563 1 As dyz 22 -0.409215 1 As dyz + 25 0.325332 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 4.533241D-01 + MO Center= -3.2D-15, -3.9D-16, -8.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.745263 1 As dxz 20 -0.413887 1 As dxz + 27 -0.155769 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 4.533241D-01 + MO Center= 3.3D-16, 6.2D-16, 4.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.734800 1 As dxy 19 -0.411405 1 As dxy + 28 -0.314655 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.226911D+00 + MO Center= -1.9D-16, 2.2D-16, -8.8D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.416830 1 As s 24 -1.818676 1 As dxx + 27 -1.818676 1 As dyy 29 -1.818676 1 As dzz + 4 0.780425 1 As s 3 -0.609065 1 As s + 2 0.181081 1 As s 18 -0.150360 1 As dxx + 21 -0.150360 1 As dyy 23 -0.150360 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 5 6 7 9 8 13 + overlap 1.000 1.000 0.675 0.729 0.738 1.000 0.878 0.895 0.773 0.636 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 13 14 15 17 16 18 19 21 + overlap 0.966 0.717 0.704 0.898 0.999 0.823 0.741 0.684 0.999 0.791 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 20 25 23 24 26 27 28 29 + overlap 0.816 0.965 0.977 0.939 0.950 0.860 0.859 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7519 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 2.84E-4 2.92E-4 2.95E-4 4.92E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.40E-2 6.70E-2 6.74E-2 6.74E-2 6.74E-2 6.74E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.60 0.60 0.60 0.60 0.60 0.60 0.10 0.0 0.0 0.0 +dft:xcrho 54 63 72 9.60E-2 0.10 0.11 0.10 0.11 0.11 1.51E-3 0.0 0.0 0.0 +dft:tabcd 54 63 72 0.14 0.15 0.16 0.15 0.16 0.16 2.25E-3 0.0 0.0 0.0 +dft:ebf 54 63 72 3.80E-2 4.57E-2 5.10E-2 4.53E-2 4.63E-2 4.80E-2 6.67E-4 0.0 0.0 0.0 +dft:excf 54 63 72 0.11 0.11 0.12 0.11 0.11 0.12 1.60E-3 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 1.75E-3 1.75E-3 1.75E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.58E-5 4.81E-5 5.20E-5 8.66E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 4.81E-3 4.81E-3 4.82E-3 8.03E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.60 0.60 0.60 0.60 0.60 0.60 0.10 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.75E-3 6.00E-3 3.70E-3 3.79E-3 3.82E-3 4.19E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.25E-3 9.00E-3 9.81E-3 9.82E-3 9.83E-3 9.83E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.67 0.68 0.69 0.69 0.69 0.69 0.69 0.0 0.0 0.0 +dft:total 1 1 1 0.69 0.70 0.70 0.71 0.71 0.71 0.71 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 4.02D-05s + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.420000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 0.580000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F T 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + BB1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.420 + Becke 1988 Exchange Functional 0.580 + B95 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 58.8 + Time prior to 1st pass: 58.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.6261396194 -2.24D+03 1.65D-02 4.26D-02 58.9 + 4.29D-03 2.41D-02 + d= 0,ls=0.0,diis 2 -2235.6454277836 -1.93D-02 2.33D-03 1.70D-03 59.0 + 2.62D-03 1.37D-03 + d= 0,ls=0.0,diis 3 -2235.6462633262 -8.36D-04 6.66D-04 1.34D-04 59.1 + 3.62D-04 1.32D-04 + d= 0,ls=0.0,diis 4 -2235.6463233477 -6.00D-05 9.41D-05 7.95D-07 59.2 + 1.89D-04 1.90D-06 + d= 0,ls=0.0,diis 5 -2235.6463252885 -1.94D-06 1.02D-05 6.85D-09 59.4 + 2.68D-05 3.81D-08 + d= 0,ls=0.0,diis 6 -2235.6463253185 -3.00D-08 6.62D-07 8.01D-11 59.5 + 3.24D-07 7.05D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.646325318491 + One electron energy = -3111.920031844815 + Coulomb energy = 959.457122654599 + Exchange-Corr. energy = -83.183416128274 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000009695 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.879710D+01 + MO Center= 3.6D-17, 3.4D-17, -1.4D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.671749 1 As px 7 0.631707 1 As py + 8 -0.368505 1 As pz + + Vector 6 Occ=1.000000D+00 E=-7.348138D+00 + MO Center= 1.2D-17, -4.5D-17, 3.9D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.144903 1 As s 2 -0.486957 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.352570D+00 + MO Center= 1.1D-16, 4.7D-17, 2.4D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.828695 1 As pz 9 -0.696485 1 As px + 8 0.331166 1 As pz 6 -0.278332 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.352570D+00 + MO Center= 3.3D-17, 7.0D-17, -5.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.022306 1 As py 7 0.408537 1 As py + 11 0.276791 1 As pz 9 0.233218 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.352570D+00 + MO Center= 2.6D-16, -3.2D-17, 1.5D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.797892 1 As px 11 0.642469 1 As pz + 10 -0.355972 1 As py 6 0.318856 1 As px + 8 0.256745 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.825187D+00 + MO Center= -1.1D-16, -2.6D-18, -3.8D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.989508 1 As dxx 23 -0.510363 1 As dzz + 21 -0.479145 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.825187D+00 + MO Center= -2.0D-18, 4.3D-17, 4.9D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.691087 1 As dyz 19 -0.214998 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.825187D+00 + MO Center= -7.1D-18, -1.4D-17, -1.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.851970 1 As dyy 23 -0.837730 1 As dzz + 19 -0.202768 1 As dxy 20 -0.193459 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.825187D+00 + MO Center= -5.5D-18, 3.0D-17, -1.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.654048 1 As dxz 19 -0.406449 1 As dxy + 22 -0.158086 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.825187D+00 + MO Center= -1.8D-16, 1.8D-16, 3.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.642207 1 As dxy 20 0.401711 1 As dxz + 22 0.196304 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-6.600351D-01 + MO Center= 1.4D-16, 1.3D-16, 9.5D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.637875 1 As s 5 0.422373 1 As s + 3 -0.407165 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.820207D-01 + MO Center= -1.4D-15, 6.3D-16, 6.7D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.591582 1 As px 14 -0.466750 1 As pz + 13 -0.367284 1 As py 9 -0.231675 1 As px + 15 -0.203613 1 As px 11 0.182788 1 As pz + 17 0.160648 1 As pz + + Vector 17 Occ=1.000000D+00 E=-2.820207D-01 + MO Center= 8.3D-16, 3.1D-17, 1.2D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.676915 1 As pz 12 0.489156 1 As px + 11 -0.265093 1 As pz 17 -0.232984 1 As pz + 9 -0.191563 1 As px 15 -0.168360 1 As px + + Vector 18 Occ=1.000000D+00 E=-2.820207D-01 + MO Center= 4.4D-16, 1.2D-16, 2.3D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.750060 1 As py 12 0.336866 1 As px + 10 -0.293738 1 As py 16 -0.258159 1 As py + 14 -0.163258 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.103965D-01 + MO Center= -6.1D-14, -1.6D-13, -1.6D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.130364 1 As s 4 -1.739375 1 As s + 24 -0.597078 1 As dxx 27 -0.597078 1 As dyy + 29 -0.597078 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.133545D-01 + MO Center= 8.0D-14, -2.2D-15, 1.4D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.267667 1 As px 12 1.101684 1 As px + 9 -0.301135 1 As px 17 0.215597 1 As pz + 14 0.187368 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.133545D-01 + MO Center= 5.4D-15, 3.5D-14, -2.5D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.045659 1 As py 13 0.908745 1 As py + 17 -0.732619 1 As pz 14 -0.636694 1 As pz + 10 -0.248397 1 As py 11 0.174034 1 As pz + 15 0.158020 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.133545D-01 + MO Center= -2.6D-14, 1.3D-13, 1.7D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.035321 1 As pz 14 0.899761 1 As pz + 16 0.748372 1 As py 13 0.650383 1 As py + 11 -0.245941 1 As pz 10 -0.177776 1 As py + 15 -0.152162 1 As px + + Vector 23 Occ=0.000000D+00 E= 4.073449D-01 + MO Center= 1.5D-15, -5.0D-16, -4.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.279857 1 As dxy 28 0.766545 1 As dyz + 26 0.647320 1 As dxz 27 0.389484 1 As dyy + 19 -0.309485 1 As dxy 24 -0.279671 1 As dxx + 22 -0.185360 1 As dyz 20 -0.156530 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 4.073449D-01 + MO Center= 3.4D-17, 3.8D-17, -1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.963423 1 As dxx 29 -0.715554 1 As dzz + 25 0.268883 1 As dxy 27 -0.247869 1 As dyy + 18 -0.232968 1 As dxx 23 0.173030 1 As dzz + 28 0.167786 1 As dyz 26 0.157673 1 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.073449D-01 + MO Center= 9.7D-17, -9.1D-16, 3.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.909553 1 As dyy 29 -0.719352 1 As dzz + 25 -0.489680 1 As dxy 26 -0.290502 1 As dxz + 21 -0.219941 1 As dyy 28 -0.206276 1 As dyz + 24 -0.190201 1 As dxx 23 0.173948 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 4.073449D-01 + MO Center= -1.2D-16, -1.5D-16, 2.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.514716 1 As dyz 25 -0.908647 1 As dxy + 22 -0.366277 1 As dyz 19 0.219722 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.073449D-01 + MO Center= 1.4D-16, -7.9D-17, 2.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.611372 1 As dxz 25 -0.594000 1 As dxy + 28 -0.419445 1 As dyz 20 -0.389650 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.228685D+00 + MO Center= 2.0D-16, 1.9D-16, 1.2D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.419906 1 As s 24 -1.817665 1 As dxx + 27 -1.817665 1 As dyy 29 -1.817665 1 As dzz + 4 0.791655 1 As s 3 -0.615104 1 As s + 2 0.182235 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.879046D+01 + MO Center= 7.3D-18, 4.0D-18, 6.1D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.738931 1 As px 7 -0.617595 1 As py + 8 0.242130 1 As pz + + Vector 6 Occ=1.000000D+00 E=-7.338567D+00 + MO Center= -6.8D-17, -6.8D-17, -6.3D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.144058 1 As s 2 -0.487045 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.340002D+00 + MO Center= -7.0D-17, 6.8D-17, -7.3D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.842843 1 As px 10 0.651432 1 As py + 6 0.336837 1 As px 7 0.260341 1 As py + 11 -0.203756 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.340002D+00 + MO Center= 1.2D-16, 6.7D-17, 5.6D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.024205 1 As pz 8 0.409318 1 As pz + 9 0.337328 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.340002D+00 + MO Center= -1.0D-16, -2.4D-17, -5.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.859316 1 As py 9 -0.593371 1 As px + 7 0.343420 1 As py 11 0.292833 1 As pz + 6 -0.237137 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.814230D+00 + MO Center= 4.1D-17, 1.6D-17, 5.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.988170 1 As dxx 21 -0.572069 1 As dyy + 23 -0.416101 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.814230D+00 + MO Center= 1.2D-17, 2.2D-17, -2.3D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.887083 1 As dzz 21 -0.802330 1 As dyy + 19 0.248028 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.814230D+00 + MO Center= -5.3D-17, 3.6D-17, -1.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.251028 1 As dyz 19 0.840472 1 As dxy + 20 -0.829268 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.814230D+00 + MO Center= -1.5D-16, -1.2D-16, 5.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.384867 1 As dxz 22 1.004168 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.814230D+00 + MO Center= -6.7D-17, -8.4D-18, 3.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.474582 1 As dxy 22 -0.603848 1 As dyz + 20 0.591571 1 As dxz 23 -0.151627 1 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.234607D-01 + MO Center= -1.6D-18, -6.8D-17, 9.1D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.625355 1 As s 5 0.486726 1 As s + 3 -0.427160 1 As s + + Vector 16 Occ=0.000000D+00 E=-7.671954D-02 + MO Center= 1.3D-16, -4.2D-17, 1.4D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.524196 1 As px 14 -0.369341 1 As pz + 15 -0.358642 1 As px 17 0.252694 1 As pz + 9 -0.219191 1 As px 13 -0.215404 1 As py + 11 0.154439 1 As pz + + Vector 17 Occ=0.000000D+00 E=-7.671954D-02 + MO Center= -2.0D-16, 2.3D-16, 8.8D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.522747 1 As pz 13 -0.371157 1 As py + 17 -0.357651 1 As pz 16 0.253937 1 As py + 11 -0.218585 1 As pz 12 0.215803 1 As px + 10 0.155198 1 As py + + Vector 18 Occ=0.000000D+00 E=-7.671954D-02 + MO Center= -2.4D-15, 7.1D-16, 9.3D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.522911 1 As py 12 0.369108 1 As px + 16 -0.357763 1 As py 15 -0.252535 1 As px + 10 -0.218654 1 As py 14 0.218897 1 As pz + 9 -0.154341 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.473358D-01 + MO Center= 3.8D-14, -3.1D-15, 2.5D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.162246 1 As s 4 -1.735228 1 As s + 24 -0.616706 1 As dxx 27 -0.616706 1 As dyy + 29 -0.616706 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.620338D-01 + MO Center= -4.1D-14, 4.1D-15, -1.3D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.175206 1 As px 12 1.163985 1 As px + 17 0.359680 1 As pz 14 0.356245 1 As pz + 9 -0.331142 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.620338D-01 + MO Center= 2.4D-15, -5.9D-15, -9.6D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.032453 1 As pz 14 1.022595 1 As pz + 16 0.627622 1 As py 13 0.621629 1 As py + 11 -0.290918 1 As pz 15 -0.253541 1 As px + 12 -0.251120 1 As px 10 -0.176847 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.620338D-01 + MO Center= 1.3D-15, 5.2D-15, -2.8D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.056679 1 As py 13 1.046589 1 As py + 17 -0.573431 1 As pz 14 -0.567956 1 As pz + 10 -0.297744 1 As py 15 0.280642 1 As px + 12 0.277962 1 As px 11 0.161578 1 As pz + + Vector 23 Occ=0.000000D+00 E= 4.974272D-01 + MO Center= 1.6D-15, -1.5D-15, -5.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.982462 1 As dxx 27 -0.666043 1 As dyy + 29 -0.316420 1 As dzz 25 -0.264797 1 As dxy + 18 -0.230775 1 As dxx 28 0.166046 1 As dyz + 21 0.156450 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 4.974272D-01 + MO Center= 4.7D-17, 7.5D-16, -1.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.935215 1 As dzz 27 -0.767391 1 As dyy + 25 0.378199 1 As dxy 23 -0.219677 1 As dzz + 21 0.180256 1 As dyy 24 -0.167824 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 4.974272D-01 + MO Center= 1.0D-15, 4.0D-16, -4.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.516551 1 As dxy 28 -0.764036 1 As dyz + 19 -0.356229 1 As dxy 29 -0.251901 1 As dzz + 24 0.219030 1 As dxx 22 0.179468 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.974272D-01 + MO Center= -2.9D-16, -5.2D-16, -5.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.586504 1 As dyz 25 0.764871 1 As dxy + 22 -0.372661 1 As dyz 19 -0.179664 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.974272D-01 + MO Center= -8.6D-18, -9.5D-17, 4.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.755423 1 As dxz 20 -0.412339 1 As dxz + 25 -0.178749 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.272722D+00 + MO Center= -3.7D-16, -3.9D-17, -1.6D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.383808 1 As s 24 -1.812625 1 As dxx + 27 -1.812625 1 As dyy 29 -1.812625 1 As dzz + 4 0.805224 1 As s 3 -0.602921 1 As s + 2 0.182933 1 As s 18 -0.152905 1 As dxx + 21 -0.152905 1 As dyy 23 -0.152905 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 5 3 6 7 9 8 10 + overlap 1.000 1.000 0.735 0.678 0.901 1.000 0.679 0.698 0.823 0.991 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 11 13 14 15 16 17 18 19 20 + overlap 0.648 0.986 0.731 0.880 1.000 0.981 0.849 0.840 1.000 0.980 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 21 26 23 24 25 27 28 29 + overlap 0.979 0.984 0.744 0.835 0.908 0.813 0.938 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.86E-4 2.87E-4 2.88E-4 4.79E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.50E-2 6.70E-2 6.81E-2 6.81E-2 6.81E-2 6.81E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.70 0.70 0.70 0.70 0.70 0.70 0.12 0.0 0.0 0.0 +dft:xcrho 60 63 66 0.25 0.25 0.26 0.25 0.25 0.26 3.92E-3 0.0 0.0 0.0 +dft:tabcd 60 63 66 0.16 0.16 0.16 0.16 0.16 0.16 2.50E-3 0.0 0.0 0.0 +dft:ebf 60 63 66 4.40E-2 4.50E-2 4.60E-2 4.54E-2 4.63E-2 4.79E-2 7.26E-4 0.0 0.0 0.0 +dft:excf 60 63 66 5.60E-2 5.92E-2 6.20E-2 5.45E-2 5.72E-2 5.96E-2 9.03E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 1.74E-3 1.75E-3 1.75E-3 1.34E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.67E-5 4.98E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.45E-3 1.46E-3 1.46E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.50E-3 6.00E-3 4.81E-3 4.82E-3 4.82E-3 8.03E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.70 0.70 0.70 0.71 0.71 0.71 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.75E-3 5.00E-3 3.69E-3 3.79E-3 3.82E-3 4.20E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 8.50E-3 1.00E-2 9.97E-3 9.99E-3 9.99E-3 9.99E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.78 0.79 0.79 0.80 0.80 0.80 0.80 0.0 0.0 0.0 +dft:total 1 1 1 0.79 0.80 0.80 0.81 0.81 0.81 0.81 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.500000 + 2 F F T F F 0.000000 0.500000 + 3 F F F F T 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 0.500000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Perdew 1991 LDA Correlation Functional 0.500 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 59.6 + Time prior to 1st pass: 59.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2232.8597240390 -2.23D+03 1.40D-02 8.74D-02 59.6 + 3.95D-03 7.21D-02 + d= 0,ls=0.0,diis 2 -2232.8763082831 -1.66D-02 1.66D-03 1.12D-03 59.7 + 2.37D-03 7.55D-04 + d= 0,ls=0.0,diis 3 -2232.8768173427 -5.09D-04 5.77D-04 9.39D-05 59.7 + 2.92D-04 9.17D-05 + d= 0,ls=0.0,diis 4 -2232.8768619607 -4.46D-05 1.03D-04 1.16D-06 59.8 + 1.88D-04 2.09D-06 + d= 0,ls=0.0,diis 5 -2232.8768641335 -2.17D-06 1.24D-05 1.04D-08 59.8 + 2.90D-05 5.36D-08 + d= 0,ls=0.0,diis 6 -2232.8768641741 -4.06D-08 1.02D-06 2.17D-10 59.9 + 4.38D-07 1.93D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2232.876864174140 + One electron energy = -3111.453851627322 + Coulomb energy = 958.968039339683 + Exchange-Corr. energy = -80.391051886501 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000010631 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.896326D+01 + MO Center= -1.7D-17, -1.8D-17, -8.5D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.920708 1 As pz 7 0.335421 1 As py + 6 0.159192 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.434387D+00 + MO Center= 4.2D-17, -1.6D-16, 1.1D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.147172 1 As s 2 -0.486955 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.423053D+00 + MO Center= -6.8D-17, 3.8D-16, 1.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.775154 1 As py 11 0.553975 1 As pz + 9 0.516836 1 As px 7 0.310229 1 As py + 8 0.221709 1 As pz 6 0.206846 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.423053D+00 + MO Center= 1.5D-16, -5.4D-18, 3.0D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.845715 1 As pz 9 -0.657290 1 As px + 8 0.338468 1 As pz 6 -0.263057 1 As px + 10 -0.166153 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.423053D+00 + MO Center= 2.0D-16, 3.1D-16, 1.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.739189 1 As py 9 0.689727 1 As px + 11 0.390830 1 As pz 7 -0.295835 1 As py + 6 0.276039 1 As px 8 0.156416 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.860909D+00 + MO Center= -1.3D-16, -1.2D-16, 1.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.847685 1 As dxx 21 -0.850901 1 As dyy + 22 0.247888 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-1.860909D+00 + MO Center= -2.0D-17, -2.4D-17, 1.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.265544 1 As dyz 19 -0.875038 1 As dxy + 20 -0.742712 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.860909D+00 + MO Center= -5.9D-18, -3.9D-17, 3.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.079845 1 As dxy 23 -0.685034 1 As dzz + 22 0.454607 1 As dyz 20 -0.400134 1 As dxz + 21 0.385875 1 As dyy 18 0.299159 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-1.860909D+00 + MO Center= 9.4D-18, 5.6D-17, 3.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.978534 1 As dyz 19 0.825446 1 As dxy + 20 0.671114 1 As dxz 23 0.526493 1 As dzz + 18 -0.345871 1 As dxx 21 -0.180622 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-1.860909D+00 + MO Center= -5.2D-17, 6.1D-17, -1.4D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.336433 1 As dxz 19 -0.577544 1 As dxy + 23 -0.485228 1 As dzz 22 0.347746 1 As dyz + 21 0.260643 1 As dyy 18 0.224585 1 As dxx + + Vector 15 Occ=1.000000D+00 E=-6.845842D-01 + MO Center= -1.2D-16, -1.6D-16, -2.0D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.623401 1 As s 5 0.439833 1 As s + 3 -0.412515 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.950360D-01 + MO Center= -3.1D-16, -3.8D-16, 1.2D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.787516 1 As pz 11 -0.310817 1 As pz + 17 -0.288086 1 As pz 13 -0.226900 1 As py + + Vector 17 Occ=1.000000D+00 E=-2.950360D-01 + MO Center= 4.7D-16, -5.5D-16, 3.2D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.769751 1 As px 9 -0.303806 1 As px + 13 -0.299920 1 As py 15 -0.281588 1 As px + + Vector 18 Occ=1.000000D+00 E=-2.950360D-01 + MO Center= 4.9D-16, 4.2D-16, -8.3D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.735733 1 As py 10 -0.290380 1 As py + 12 0.281333 1 As px 16 -0.269143 1 As py + 14 0.249575 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.181189D-01 + MO Center= -4.1D-14, -1.8D-14, -4.0D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.149459 1 As s 4 -1.737325 1 As s + 24 -0.609187 1 As dxx 27 -0.609187 1 As dyy + 29 -0.609187 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.227957D-01 + MO Center= -1.7D-16, 6.3D-15, -1.8D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.246472 1 As py 13 1.094579 1 As py + 10 -0.300992 1 As py 17 -0.293339 1 As pz + 14 -0.257593 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.227957D-01 + MO Center= 1.3D-14, 1.2D-14, 4.8D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.202527 1 As pz 14 1.055989 1 As pz + 15 0.328090 1 As px 16 0.305407 1 As py + 11 -0.290381 1 As pz 12 0.288109 1 As px + 13 0.268190 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.227957D-01 + MO Center= 2.8D-14, 2.7D-16, -7.6D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.237779 1 As px 12 1.086945 1 As px + 17 -0.338923 1 As pz 9 -0.298893 1 As px + 14 -0.297622 1 As pz + + Vector 23 Occ=0.000000D+00 E= 4.299270D-01 + MO Center= 2.3D-16, -1.0D-16, -1.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.225904 1 As dxy 26 1.006802 1 As dxz + 28 0.367322 1 As dyz 24 -0.360962 1 As dxx + 27 0.327134 1 As dyy 19 -0.297819 1 As dxy + 20 -0.244591 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 4.299270D-01 + MO Center= 1.4D-16, 5.4D-17, -4.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.898446 1 As dzz 24 0.824541 1 As dxx + 25 0.274168 1 As dxy 23 0.218267 1 As dzz + 26 0.216749 1 As dxz 18 -0.200313 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 4.299270D-01 + MO Center= -2.3D-17, 2.3D-16, -3.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.941930 1 As dyy 25 -0.658451 1 As dxy + 29 -0.473308 1 As dzz 24 -0.468622 1 As dxx + 21 -0.228831 1 As dyy 28 -0.174511 1 As dyz + 19 0.159963 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 4.299270D-01 + MO Center= -3.6D-17, 5.6D-17, -3.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.389808 1 As dxz 25 -0.762590 1 As dxy + 28 -0.706129 1 As dyz 20 -0.337638 1 As dxz + 27 -0.196313 1 As dyy 19 0.185262 1 As dxy + 22 0.171546 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 4.299270D-01 + MO Center= -3.8D-16, 3.5D-16, 9.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.563081 1 As dyz 25 -0.731583 1 As dxy + 22 -0.379732 1 As dyz 26 0.365426 1 As dxz + 19 0.177730 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.262143D+00 + MO Center= 7.9D-17, -5.6D-17, 1.2D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.402249 1 As s 24 -1.815061 1 As dxx + 27 -1.815061 1 As dyy 29 -1.815061 1 As dzz + 4 0.805890 1 As s 3 -0.608819 1 As s + 2 0.184615 1 As s 18 -0.153153 1 As dxx + 21 -0.153153 1 As dyy 23 -0.153153 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.895615D+01 + MO Center= 5.7D-18, 1.5D-17, -1.9D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.789156 1 As py 6 0.601839 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.423100D+00 + MO Center= -1.2D-16, 1.5D-18, -1.4D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.146559 1 As s 2 -0.487185 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.407996D+00 + MO Center= -1.1D-17, 6.2D-18, 4.0D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.082791 1 As pz 8 0.433358 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.407996D+00 + MO Center= 5.7D-17, -1.7D-16, -2.4D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.060618 1 As py 7 0.424484 1 As py + 9 -0.218839 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.407996D+00 + MO Center= 1.8D-16, -1.0D-16, 7.4D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.061518 1 As px 6 0.424845 1 As px + 10 0.219972 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.848083D+00 + MO Center= -7.5D-17, 6.8D-17, 7.1D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.878343 1 As dxx 21 -0.835666 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.848083D+00 + MO Center= 1.0D-17, 4.9D-17, -1.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.640135 1 As dyz 19 -0.378786 1 As dxy + 20 0.297390 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.848083D+00 + MO Center= 1.3D-16, -9.0D-18, -8.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.489283 1 As dxz 19 -0.708482 1 As dxy + 22 -0.412742 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.848083D+00 + MO Center= -5.9D-17, 2.5D-17, 3.9D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.510547 1 As dxy 20 0.792582 1 As dxz + 22 0.194195 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.848083D+00 + MO Center= -2.9D-17, 1.2D-17, -5.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.974637 1 As dzz 21 -0.525775 1 As dyy + 18 -0.448862 1 As dxx 22 -0.240444 1 As dyz + 19 -0.168895 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-5.180277D-01 + MO Center= -2.9D-16, -4.4D-16, -3.0D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.624157 1 As s 5 0.498933 1 As s + 3 -0.430344 1 As s + + Vector 16 Occ=0.000000D+00 E=-4.939038D-02 + MO Center= 1.9D-16, 9.5D-17, 2.0D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.476577 1 As pz 17 -0.386162 1 As pz + 13 -0.308792 1 As py 12 0.270766 1 As px + 16 0.250209 1 As py 15 -0.219397 1 As px + 11 -0.204386 1 As pz + + Vector 17 Occ=0.000000D+00 E=-4.939038D-02 + MO Center= 1.2D-16, -1.5D-18, -4.4D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.546878 1 As px 15 -0.443126 1 As px + 13 0.284024 1 As py 9 -0.234535 1 As px + 16 -0.230140 1 As py + + Vector 18 Occ=0.000000D+00 E=-4.939038D-02 + MO Center= 2.9D-16, 1.1D-16, -9.0D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.468796 1 As py 14 0.390666 1 As pz + 16 -0.379858 1 As py 17 -0.316550 1 As pz + 10 -0.201049 1 As py 11 -0.167542 1 As pz + 12 -0.152979 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.638673D-01 + MO Center= -5.4D-15, 6.0D-15, 1.0D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.202116 1 As s 4 -1.724563 1 As s + 24 -0.638817 1 As dxx 27 -0.638817 1 As dyy + 29 -0.638817 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.770248D-01 + MO Center= 8.3D-15, -4.7D-15, -7.4D-15, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.860577 1 As px 15 0.838603 1 As px + 14 -0.762647 1 As pz 17 -0.743174 1 As pz + 13 -0.484526 1 As py 16 -0.472154 1 As py + 9 -0.247603 1 As px 11 0.219427 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.770248D-01 + MO Center= -5.5D-16, -1.5D-15, 3.6D-16, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.148281 1 As py 16 1.118960 1 As py + 12 0.405746 1 As px 15 0.395385 1 As px + 10 -0.330380 1 As py 14 -0.271681 1 As pz + 17 -0.264744 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.770248D-01 + MO Center= -2.3D-15, 1.5D-16, -2.7D-15, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.949499 1 As pz 17 0.925254 1 As pz + 12 0.807321 1 As px 15 0.786707 1 As px + 11 -0.273187 1 As pz 9 -0.232280 1 As px + + Vector 23 Occ=0.000000D+00 E= 5.368572D-01 + MO Center= 2.0D-16, -1.2D-16, -1.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.009489 1 As dyy 24 -0.601332 1 As dxx + 29 -0.408157 1 As dzz 21 -0.236555 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 5.368572D-01 + MO Center= 3.1D-16, -2.7D-17, -1.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.914135 1 As dzz 24 -0.798707 1 As dxx + 28 0.390646 1 As dyz 23 -0.214210 1 As dzz + 18 0.187162 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 5.368572D-01 + MO Center= 4.6D-16, -1.3D-16, -2.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.313960 1 As dxy 28 -1.114978 1 As dyz + 19 -0.307902 1 As dxy 26 -0.286699 1 As dxz + 22 0.261274 1 As dyz 24 -0.155634 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 5.368572D-01 + MO Center= 1.1D-16, 6.3D-17, 1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.146972 1 As dxy 28 1.113057 1 As dyz + 26 0.701521 1 As dxz 19 -0.268771 1 As dxy + 22 -0.260824 1 As dyz 29 -0.165379 1 As dzz + 20 -0.164388 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 5.368572D-01 + MO Center= -3.8D-16, 2.6D-16, -5.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.591274 1 As dxz 28 -0.700362 1 As dyz + 20 -0.372885 1 As dxz 25 -0.278189 1 As dxy + 22 0.164117 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.309459D+00 + MO Center= -7.1D-17, -2.0D-16, -2.0D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.346297 1 As s 24 -1.805999 1 As dxx + 27 -1.805999 1 As dyy 29 -1.805999 1 As dzz + 4 0.825850 1 As s 3 -0.596852 1 As s + 2 0.185194 1 As s 18 -0.154892 1 As dxx + 21 -0.154892 1 As dyy 23 -0.154892 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 7 8 10 + overlap 1.000 1.000 0.762 0.828 0.934 1.000 0.621 0.789 0.813 0.980 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 14 13 12 15 16 17 18 19 21 + overlap 0.731 0.798 0.702 0.835 1.000 0.791 0.633 0.758 1.000 0.909 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 20 26 24 23 27 25 28 29 + overlap 0.855 0.814 0.792 0.929 0.931 0.918 0.896 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 3.03E-4 3.04E-4 3.05E-4 5.09E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.47E-2 6.70E-2 6.78E-2 6.78E-2 6.78E-2 6.78E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.25 0.26 0.26 0.27 0.27 0.27 4.45E-2 0.0 0.0 0.0 +dft:xcrho 48 63 84 3.60E-2 3.77E-2 4.10E-2 3.88E-2 3.90E-2 3.94E-2 4.69E-4 0.0 0.0 0.0 +dft:tabcd 48 63 84 2.60E-2 2.97E-2 3.30E-2 2.94E-2 3.06E-2 3.19E-2 3.80E-4 0.0 0.0 0.0 +dft:ebf 48 63 84 1.30E-2 1.55E-2 1.70E-2 1.42E-2 1.44E-2 1.47E-2 1.75E-4 0.0 0.0 0.0 +dft:excf 48 63 84 1.10E-2 1.37E-2 1.70E-2 1.25E-2 1.29E-2 1.31E-2 1.56E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 1.75E-3 1.75E-3 1.75E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.58E-5 4.78E-5 5.20E-5 8.66E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 4.84E-3 4.84E-3 4.85E-3 8.08E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.26 0.26 0.27 0.27 0.27 0.27 4.46E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.00E-3 4.00E-3 3.71E-3 3.79E-3 3.83E-3 4.20E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.00E-3 1.00E-2 1.00E-2 1.00E-2 1.00E-2 1.00E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.33 0.34 0.35 0.36 0.36 0.36 0.36 0.0 0.0 0.0 +dft:total 1 1 1 0.35 0.35 0.36 0.37 0.37 0.37 0.37 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.500000 + 2 T T T F F 1.000000 0.500000 + 3 F F F T F 0.000000 0.500000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F T 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Becke 1988 Exchange Functional 0.500 non-local + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 59.9 + Time prior to 1st pass: 59.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.3101307828 -2.24D+03 1.51D-02 3.77D-02 60.0 + 3.89D-03 2.02D-02 + d= 0,ls=0.0,diis 2 -2235.3280733219 -1.79D-02 1.76D-03 1.34D-03 60.1 + 2.49D-03 1.06D-03 + d= 0,ls=0.0,diis 3 -2235.3287100626 -6.37D-04 5.77D-04 8.84D-05 60.2 + 3.13D-04 8.76D-05 + d= 0,ls=0.0,diis 4 -2235.3287532776 -4.32D-05 9.78D-05 1.07D-06 60.3 + 1.77D-04 1.96D-06 + d= 0,ls=0.0,diis 5 -2235.3287551934 -1.92D-06 8.69D-06 5.14D-09 60.4 + 1.83D-05 2.48D-08 + d= 0,ls=0.0,diis 6 -2235.3287552114 -1.80D-08 6.42D-07 7.71D-11 60.5 + 2.52D-07 7.38D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.328755211413 + One electron energy = -3111.737062008051 + Coulomb energy = 959.266920330418 + Exchange-Corr. energy = -82.858613533780 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000010101 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.901076D+01 + MO Center= -2.6D-17, -1.1D-17, 8.5D-19, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.891443 1 As px 8 -0.385851 1 As pz + 7 0.205700 1 As py + + Vector 6 Occ=1.000000D+00 E=-7.461189D+00 + MO Center= -2.7D-16, 1.4D-16, -2.1D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.145711 1 As s 2 -0.486989 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.442208D+00 + MO Center= -4.6D-17, -9.8D-17, -3.5D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.078120 1 As py 7 0.431121 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.442208D+00 + MO Center= 1.0D-16, 2.6D-16, 2.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.078701 1 As pz 8 0.431353 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.442208D+00 + MO Center= 1.7D-16, -2.8D-17, 7.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.080573 1 As px 6 0.432101 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.871858D+00 + MO Center= 6.8D-17, 5.8D-17, -1.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.877952 1 As dxx 21 -0.830037 1 As dyy + 22 0.155482 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-1.871858D+00 + MO Center= -1.3D-17, -1.2D-16, 2.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.679762 1 As dyz 20 0.201526 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.871858D+00 + MO Center= 5.2D-17, -1.7D-17, 2.6D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.709035 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.871858D+00 + MO Center= 4.7D-17, -9.5D-17, 1.9D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960471 1 As dzz 21 -0.525546 1 As dyy + 18 -0.434925 1 As dxx 20 -0.363805 1 As dxz + 22 -0.195886 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.871858D+00 + MO Center= 1.1D-16, -1.1D-17, 7.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.660883 1 As dxz 22 -0.235493 1 As dyz + 23 0.194021 1 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.857527D-01 + MO Center= -8.5D-16, -5.6D-16, 2.1D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.632408 1 As s 5 0.434307 1 As s + 3 -0.410546 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.937702D-01 + MO Center= -9.8D-16, 1.4D-16, -2.5D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.584897 1 As px 13 0.510922 1 As py + 14 0.301443 1 As pz 9 -0.229776 1 As px + 15 -0.206772 1 As px 10 -0.200714 1 As py + 16 -0.180620 1 As py + + Vector 17 Occ=1.000000D+00 E=-2.937702D-01 + MO Center= 3.2D-15, 4.5D-16, -6.4D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.753197 1 As pz 12 -0.353774 1 As px + 11 -0.295892 1 As pz 17 -0.266269 1 As pz + + Vector 18 Occ=1.000000D+00 E=-2.937702D-01 + MO Center= -1.4D-15, -1.3D-15, -1.2D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.656827 1 As py 12 -0.476186 1 As px + 10 -0.258033 1 As py 16 -0.232200 1 As py + 14 -0.189314 1 As pz 9 0.187069 1 As px + 15 0.168340 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.218116D-01 + MO Center= 2.3D-14, 5.7D-14, 2.2D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.147602 1 As s 4 -1.735650 1 As s + 24 -0.607215 1 As dxx 27 -0.607215 1 As dyy + 29 -0.607215 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.241661D-01 + MO Center= -1.0D-13, 2.0D-14, -6.3D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.077589 1 As px 12 0.940744 1 As px + 17 0.665546 1 As pz 14 0.581027 1 As pz + 9 -0.257714 1 As px 16 -0.217868 1 As py + 13 -0.190200 1 As py 11 -0.159171 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.241661D-01 + MO Center= 8.1D-14, 3.2D-14, -1.2D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.042831 1 As pz 14 0.910399 1 As pz + 15 -0.699422 1 As px 12 -0.610601 1 As px + 16 -0.273733 1 As py 11 -0.249401 1 As pz + 13 -0.238971 1 As py 9 0.167272 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.241661D-01 + MO Center= -3.1D-15, -1.1D-13, -3.1D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.236616 1 As py 13 1.079576 1 As py + 17 0.348094 1 As pz 14 0.303888 1 As pz + 10 -0.295747 1 As py + + Vector 23 Occ=0.000000D+00 E= 4.321776D-01 + MO Center= -1.2D-16, 3.6D-16, 8.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.394639 1 As dyz 25 -0.928167 1 As dxy + 26 -0.444545 1 As dxz 22 -0.337343 1 As dyz + 19 0.224510 1 As dxy 27 0.184143 1 As dyy + 29 -0.167431 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 4.321776D-01 + MO Center= -9.6D-16, 6.0D-16, 7.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.991898 1 As dzz 24 -0.550337 1 As dxx + 27 -0.441561 1 As dyy 28 0.398876 1 As dyz + 23 -0.239926 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 4.321776D-01 + MO Center= 1.1D-16, 6.0D-16, -2.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.289784 1 As dxy 28 0.849849 1 As dyz + 24 0.454510 1 As dxx 27 -0.343730 1 As dyy + 19 -0.311980 1 As dxy 26 -0.262266 1 As dxz + 22 -0.205566 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.321776D-01 + MO Center= 2.0D-15, 1.7D-16, 4.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.816801 1 As dyy 25 0.766391 1 As dxy + 24 -0.727162 1 As dxx 26 -0.333216 1 As dxz + 21 -0.197572 1 As dyy 19 -0.185379 1 As dxy + 18 0.175890 1 As dxx + + Vector 27 Occ=0.000000D+00 E= 4.321776D-01 + MO Center= -3.7D-17, 7.5D-17, -4.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.658217 1 As dxz 28 0.529105 1 As dyz + 20 -0.401099 1 As dxz 27 0.169290 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.261445D+00 + MO Center= -2.7D-16, -1.5D-16, -4.3D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.405001 1 As s 24 -1.815939 1 As dxx + 27 -1.815939 1 As dyy 29 -1.815939 1 As dzz + 4 0.803315 1 As s 3 -0.605940 1 As s + 2 0.183654 1 As s 18 -0.153859 1 As dxx + 21 -0.153859 1 As dyy 23 -0.153859 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.900360D+01 + MO Center= 4.4D-18, 3.6D-18, -9.0D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.965749 1 As px 7 -0.191179 1 As py + + Vector 6 Occ=1.000000D+00 E=-7.449956D+00 + MO Center= -2.0D-16, 9.7D-17, -2.4D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.144555 1 As s 2 -0.487167 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.427552D+00 + MO Center= 1.1D-16, -2.2D-16, 5.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.797593 1 As pz 10 -0.616136 1 As py + 9 0.400264 1 As px 8 0.318960 1 As pz + 7 -0.246395 1 As py 6 0.160067 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.427552D+00 + MO Center= -5.3D-17, 6.1D-17, 7.3D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.731800 1 As pz 10 0.718923 1 As py + 9 -0.351578 1 As px 8 0.292649 1 As pz + 7 0.287500 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.427552D+00 + MO Center= 2.7D-16, 1.4D-16, -1.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.944548 1 As px 10 0.528692 1 As py + 6 0.377728 1 As px 7 0.211426 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.860689D+00 + MO Center= 3.3D-17, 6.5D-17, -8.3D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.911400 1 As dyy 18 -0.793481 1 As dxx + + Vector 11 Occ=1.000000D+00 E=-1.860689D+00 + MO Center= -1.4D-17, -5.1D-17, 6.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.190256 1 As dyz 19 0.756634 1 As dxy + 23 -0.561860 1 As dzz 18 0.342957 1 As dxx + 21 0.218902 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.860689D+00 + MO Center= -1.0D-16, 1.1D-17, -3.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.927946 1 As dxz 22 -0.930277 1 As dyz + 23 -0.625180 1 As dzz 18 0.409874 1 As dxx + 21 0.215305 1 As dyy 19 0.153074 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.860689D+00 + MO Center= 2.0D-17, -2.7D-17, -1.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.440975 1 As dxz 22 0.703338 1 As dyz + 23 0.350034 1 As dzz 18 -0.185388 1 As dxx + 21 -0.164646 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-1.860689D+00 + MO Center= -2.1D-17, 1.3D-17, -2.5D-19, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.529206 1 As dxy 22 -0.427582 1 As dyz + 23 0.379229 1 As dzz 18 -0.192826 1 As dxx + 21 -0.186403 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-5.394575D-01 + MO Center= 8.3D-17, -1.8D-17, -5.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.620271 1 As s 5 0.499428 1 As s + 3 -0.425842 1 As s + + Vector 16 Occ=0.000000D+00 E=-7.160232D-02 + MO Center= -2.2D-17, 1.4D-16, 2.0D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.571822 1 As pz 17 -0.457480 1 As pz + 13 0.268343 1 As py 11 -0.244521 1 As pz + 16 -0.214684 1 As py + + Vector 17 Occ=0.000000D+00 E=-7.160232D-02 + MO Center= -9.1D-17, -1.6D-15, 7.3D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.572053 1 As py 16 -0.457664 1 As py + 14 -0.269719 1 As pz 10 -0.244619 1 As py + 17 0.215785 1 As pz + + Vector 18 Occ=0.000000D+00 E=-7.160232D-02 + MO Center= -6.6D-16, -2.2D-16, 5.9D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.631355 1 As px 15 -0.505108 1 As px + 9 -0.269978 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.426396D-01 + MO Center= -1.3D-14, 1.1D-15, 2.5D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.200789 1 As s 4 -1.726624 1 As s + 24 -0.638506 1 As dxx 27 -0.638506 1 As dyy + 29 -0.638506 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.591456D-01 + MO Center= 1.9D-14, 5.0D-15, -7.8D-15, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.118392 1 As px 15 1.092769 1 As px + 14 -0.460232 1 As pz 17 -0.449688 1 As pz + 9 -0.321234 1 As px 13 0.299653 1 As py + 16 0.292788 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.591456D-01 + MO Center= -7.3D-15, -1.5D-15, -1.9D-14, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.157728 1 As pz 17 1.131204 1 As pz + 12 0.448994 1 As px 15 0.438707 1 As px + 11 -0.332532 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.591456D-01 + MO Center= 1.2D-15, -4.2D-15, -1.2D-16, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.205046 1 As py 16 1.177438 1 As py + 10 -0.346123 1 As py 12 -0.316244 1 As px + 15 -0.308999 1 As px + + Vector 23 Occ=0.000000D+00 E= 5.132061D-01 + MO Center= 1.9D-16, 3.9D-16, 1.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.606084 1 As dxy 26 0.577877 1 As dxz + 19 -0.377004 1 As dxy 28 -0.352233 1 As dyz + 27 -0.172326 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 5.132061D-01 + MO Center= 1.1D-18, -9.5D-18, -1.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.973542 1 As dzz 27 -0.709528 1 As dyy + 24 -0.264014 1 As dxx 23 -0.228524 1 As dzz + 25 -0.209457 1 As dxy 28 0.203353 1 As dyz + 21 0.166551 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 5.132061D-01 + MO Center= 2.4D-16, -2.3D-16, -1.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.980263 1 As dxx 27 -0.698862 1 As dyy + 29 -0.281401 1 As dzz 28 0.240508 1 As dyz + 18 -0.230102 1 As dxx 21 0.164048 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 5.132061D-01 + MO Center= 5.9D-17, 8.1D-16, 2.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.700621 1 As dyz 25 0.412560 1 As dxy + 22 -0.399195 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 5.132061D-01 + MO Center= -3.1D-16, -1.0D-17, -4.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.669592 1 As dxz 25 -0.571452 1 As dxy + 20 -0.391912 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.289536D+00 + MO Center= 4.0D-17, 1.4D-16, -4.0D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.347898 1 As s 24 -1.806588 1 As dxx + 27 -1.806588 1 As dyy 29 -1.806588 1 As dzz + 4 0.828524 1 As s 3 -0.593295 1 As s + 2 0.185282 1 As s 18 -0.156835 1 As dxx + 21 -0.156835 1 As dyy 23 -0.156835 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 10 + overlap 1.000 1.000 0.980 0.794 0.783 1.000 0.607 0.709 0.839 0.982 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 14 12 13 15 18 16 17 19 21 + overlap 0.569 0.875 0.659 0.816 1.000 0.737 0.810 0.816 1.000 0.758 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 23 24 26 25 27 28 29 + overlap 0.828 0.914 0.749 0.931 0.574 0.809 0.887 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.85E-4 2.87E-4 2.89E-4 4.82E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.40E-2 6.52E-2 6.70E-2 6.76E-2 6.77E-2 6.77E-2 6.77E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.52 0.52 0.53 0.53 0.53 0.53 8.78E-2 0.0 0.0 0.0 +dft:xcrho 48 63 72 0.11 0.11 0.12 0.11 0.11 0.12 1.62E-3 0.0 0.0 0.0 +dft:tabcd 48 63 72 0.16 0.16 0.17 0.16 0.16 0.17 2.32E-3 0.0 0.0 0.0 +dft:ebf 48 63 72 4.00E-2 4.50E-2 4.70E-2 4.60E-2 4.66E-2 4.84E-2 6.73E-4 0.0 0.0 0.0 +dft:excf 48 63 72 1.80E-2 2.00E-2 2.20E-2 1.90E-2 2.00E-2 2.09E-2 2.90E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 1.77E-3 1.77E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.70E-5 4.92E-5 5.32E-5 8.86E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.50E-3 2.00E-3 1.59E-3 1.59E-3 1.59E-3 1.32E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.25E-3 5.00E-3 4.94E-3 4.94E-3 4.94E-3 8.23E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.52 0.52 0.53 0.53 0.53 0.53 8.80E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.25E-3 6.00E-3 3.70E-3 3.80E-3 3.90E-3 4.28E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 5.75E-3 9.00E-3 9.84E-3 9.85E-3 9.86E-3 9.86E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.60 0.61 0.61 0.62 0.62 0.62 0.62 0.0 0.0 0.0 +dft:total 1 1 1 0.62 0.62 0.62 0.63 0.63 0.63 0.63 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 1.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F T 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 T T F F F 1.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + BOP Method XC Functional + Becke 1988 Exchange Functional 1.000 + OP_Becke88 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 60.6 + Time prior to 1st pass: 60.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.3336618684 -2.24D+03 2.04D-02 9.64D-02 60.7 + 7.16D-03 8.01D-02 + d= 0,ls=0.0,diis 2 -2235.3527879505 -1.91D-02 8.60D-03 4.25D-03 60.8 + 4.23D-03 1.83D-03 + d= 0,ls=0.0,diis 3 -2235.3554415143 -2.65D-03 2.50D-03 1.47D-03 60.8 + 1.20D-03 9.54D-04 + d= 0,ls=0.0,diis 4 -2235.3562498449 -8.08D-04 1.35D-04 2.98D-06 60.9 + 6.43D-05 2.32D-06 + d= 0,ls=0.0,diis 5 -2235.3562516249 -1.78D-06 1.35D-06 1.70D-10 61.2 + 2.89D-06 4.16D-10 + d= 0,ls=0.0,diis 6 -2235.3562516252 -3.35D-10 1.58D-07 2.21D-12 61.3 + 7.71D-08 5.02D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.356251625245 + One electron energy = -3110.991383936028 + Coulomb energy = 958.472207413542 + Exchange-Corr. energy = -82.837075102759 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000010755 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.770907D+01 + MO Center= -9.0D-18, 4.3D-18, 1.1D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.969635 1 As px 7 0.197624 1 As py + + Vector 6 Occ=1.000000D+00 E=-6.792925D+00 + MO Center= -2.7D-17, 1.0D-16, -5.6D-18, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.127406 1 As s 2 -0.488443 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.899976D+00 + MO Center= -1.0D-17, -2.7D-17, 3.7D-18, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.065776 1 As px 6 0.425823 1 As px + 10 -0.184233 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.899976D+00 + MO Center= 2.3D-17, -1.9D-16, 2.3D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.885693 1 As py 11 -0.595032 1 As pz + 7 0.353872 1 As py 8 -0.237741 1 As pz + 9 0.187142 1 As px + + Vector 9 Occ=1.000000D+00 E=-4.899976D+00 + MO Center= -1.8D-17, -1.1D-16, 3.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.903193 1 As pz 10 0.595940 1 As py + 8 0.360864 1 As pz 7 0.238103 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.557289D+00 + MO Center= -1.5D-17, 3.8D-17, -1.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.890089 1 As dxx 21 -0.648049 1 As dyy + 22 0.456226 1 As dyz 20 0.433927 1 As dxz + 23 -0.242039 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.557289D+00 + MO Center= 1.3D-17, 6.7D-18, 4.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.339084 1 As dyz 23 0.588045 1 As dzz + 18 -0.390557 1 As dxx 20 0.250767 1 As dxz + 21 -0.197488 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.557289D+00 + MO Center= 6.4D-18, 9.9D-17, 3.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.945165 1 As dyz 23 -0.746515 1 As dzz + 21 0.658790 1 As dyy 20 -0.212825 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.557289D+00 + MO Center= 1.9D-17, 8.0D-18, -2.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.452881 1 As dxz 19 -0.737095 1 As dxy + 21 0.283898 1 As dyy 22 -0.209334 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.557289D+00 + MO Center= -1.2D-17, 8.3D-17, 4.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.543406 1 As dxy 20 0.729818 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-5.334697D-01 + MO Center= 1.0D-16, 3.9D-17, 4.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.659666 1 As s 5 0.429900 1 As s + 3 -0.420622 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.055474D-01 + MO Center= -2.1D-15, -4.6D-16, 6.5D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.602317 1 As px 13 0.548267 1 As py + 9 -0.238635 1 As px 15 -0.221914 1 As px + 10 -0.217221 1 As py 16 -0.202000 1 As py + + Vector 17 Occ=1.000000D+00 E=-2.055474D-01 + MO Center= -1.8D-16, 1.3D-16, 2.5D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.803225 1 As pz 11 -0.318234 1 As pz + 17 -0.295935 1 As pz 13 -0.187582 1 As py + + Vector 18 Occ=1.000000D+00 E=-2.055474D-01 + MO Center= -1.3D-15, 1.2D-15, 1.4D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.587013 1 As py 12 0.563535 1 As px + 10 0.232571 1 As py 9 -0.223270 1 As px + 16 0.216275 1 As py 15 -0.207625 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.587434D-01 + MO Center= 7.8D-14, -6.2D-14, 2.6D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.070018 1 As s 4 -1.748187 1 As s + 24 -0.562978 1 As dxx 27 -0.562978 1 As dyy + 29 -0.562978 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.646037D-01 + MO Center= -7.8D-14, 4.9D-15, 6.2D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.276124 1 As px 12 1.122000 1 As px + 9 -0.309713 1 As px + + Vector 21 Occ=0.000000D+00 E= 1.646037D-01 + MO Center= -1.8D-16, 4.8D-14, -4.2D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.967651 1 As py 13 0.850783 1 As py + 17 -0.842378 1 As pz 14 -0.740639 1 As pz + 10 -0.234847 1 As py 11 0.204443 1 As pz + + Vector 22 Occ=0.000000D+00 E= 1.646037D-01 + MO Center= 1.0D-15, 8.3D-15, 9.4D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.962032 1 As pz 14 0.845843 1 As pz + 16 0.838473 1 As py 13 0.737207 1 As py + 11 -0.233483 1 As pz 10 -0.203496 1 As py + + Vector 23 Occ=0.000000D+00 E= 3.454718D-01 + MO Center= 1.1D-15, -5.8D-16, -7.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.006465 1 As dxx 29 -0.634207 1 As dzz + 27 -0.372258 1 As dyy 18 -0.249940 1 As dxx + 23 0.157496 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 3.454718D-01 + MO Center= -4.5D-17, -1.1D-15, -7.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.203726 1 As dxz 28 -0.951492 1 As dyz + 27 -0.463785 1 As dyy 29 0.362027 1 As dzz + 20 -0.298927 1 As dxz 25 -0.244139 1 As dxy + 22 0.236288 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 3.454718D-01 + MO Center= 1.2D-15, -4.7D-16, 1.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.701283 1 As dxy 19 -0.422488 1 As dxy + 26 0.331260 1 As dxz 28 0.214716 1 As dyz + 27 -0.159886 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 3.454718D-01 + MO Center= 4.9D-16, 7.9D-16, -1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.813060 1 As dyy 26 0.757505 1 As dxz + 29 -0.709249 1 As dzz 28 -0.430594 1 As dyz + 21 -0.201911 1 As dyy 20 -0.188115 1 As dxz + 23 0.176131 1 As dzz + + Vector 27 Occ=0.000000D+00 E= 3.454718D-01 + MO Center= 5.3D-17, 1.1D-16, -7.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.410598 1 As dyz 26 0.991476 1 As dxz + 25 -0.383806 1 As dxy 22 -0.350300 1 As dyz + 20 -0.246218 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.122568D+00 + MO Center= -1.4D-16, 1.4D-16, -3.3D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.469975 1 As s 24 -1.826205 1 As dxx + 27 -1.826205 1 As dyy 29 -1.826205 1 As dzz + 4 0.746942 1 As s 3 -0.629662 1 As s + 2 0.178405 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.770493D+01 + MO Center= 2.6D-18, -3.4D-17, 1.7D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.810334 1 As py 6 -0.573794 1 As px + + Vector 6 Occ=1.000000D+00 E=-6.787116D+00 + MO Center= 7.8D-17, -7.1D-17, -6.0D-18, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.127302 1 As s 2 -0.488617 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.893383D+00 + MO Center= 8.6D-17, -9.6D-17, 2.4D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.872123 1 As pz 9 -0.610998 1 As px + 8 0.348412 1 As pz 6 -0.244093 1 As px + 10 0.201851 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.893383D+00 + MO Center= 8.8D-17, 1.9D-16, -4.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.801752 1 As px 10 0.593050 1 As py + 11 0.424436 1 As pz 6 0.320299 1 As px + 7 0.236923 1 As py 8 0.169562 1 As pz + + Vector 9 Occ=1.000000D+00 E=-4.893383D+00 + MO Center= -8.4D-17, -8.4D-17, -8.0D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.884426 1 As py 11 -0.483649 1 As pz + 9 -0.398166 1 As px 7 0.353327 1 As py + 8 -0.193217 1 As pz 6 -0.159067 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.547343D+00 + MO Center= -1.0D-16, 2.8D-18, -2.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.970319 1 As dxx 21 -0.582875 1 As dyy + 23 -0.387443 1 As dzz 19 -0.201211 1 As dxy + 22 -0.172794 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-1.547343D+00 + MO Center= -1.8D-17, 1.2D-16, -8.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.654012 1 As dyz 19 0.356340 1 As dxy + 21 -0.164743 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.547343D+00 + MO Center= 3.1D-19, 3.2D-17, -2.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.760081 1 As dxy 23 0.753232 1 As dzz + 21 -0.702742 1 As dyy 20 -0.355323 1 As dxz + 22 -0.341629 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.547343D+00 + MO Center= -4.4D-17, -4.5D-17, -2.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.460289 1 As dxy 20 0.483218 1 As dxz + 23 -0.402246 1 As dzz 21 0.290344 1 As dyy + 22 -0.254959 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.547343D+00 + MO Center= 2.2D-17, 2.0D-17, 3.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.603600 1 As dxz 23 0.316246 1 As dzz + 19 -0.265636 1 As dxy 21 -0.194170 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-4.638293D-01 + MO Center= -2.5D-16, -1.8D-16, 7.4D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.646291 1 As s 5 0.492349 1 As s + 3 -0.437838 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.393524D-01 + MO Center= 1.9D-16, 2.5D-16, 3.0D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.686655 1 As py 12 0.356616 1 As px + 16 -0.319834 1 As py 10 -0.276484 1 As py + 15 -0.166107 1 As px + + Vector 17 Occ=0.000000D+00 E=-1.393524D-01 + MO Center= 9.2D-17, -4.9D-16, 9.7D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.650687 1 As px 13 -0.330480 1 As py + 15 -0.303081 1 As px 9 -0.262001 1 As px + 14 -0.257788 1 As pz 16 0.153933 1 As py + + Vector 18 Occ=0.000000D+00 E=-1.393524D-01 + MO Center= -2.0D-16, 2.0D-16, -6.1D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.729531 1 As pz 17 -0.339805 1 As pz + 11 -0.293748 1 As pz 12 0.220219 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.993824D-01 + MO Center= 4.9D-14, -2.2D-14, 6.4D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.086464 1 As s 4 -1.747429 1 As s + 24 -0.574375 1 As dxx 27 -0.574375 1 As dyy + 29 -0.574375 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.034606D-01 + MO Center= -3.3D-16, -6.5D-16, 7.6D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.124454 1 As py 13 1.031600 1 As py + 15 0.584462 1 As px 12 0.536199 1 As px + 10 -0.287990 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.034606D-01 + MO Center= -4.3D-14, 2.2D-14, 4.1D-15, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.119508 1 As px 12 1.027063 1 As px + 16 -0.586479 1 As py 13 -0.538049 1 As py + 9 -0.286723 1 As px 10 0.150206 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.034606D-01 + MO Center= -6.3D-15, 3.2D-16, -6.8D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.262880 1 As pz 14 1.158595 1 As pz + 11 -0.323443 1 As pz + + Vector 23 Occ=0.000000D+00 E= 4.177024D-01 + MO Center= -1.6D-16, -3.0D-17, -1.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.912507 1 As dxx 29 -0.774101 1 As dzz + 26 0.356747 1 As dxz 28 -0.290216 1 As dyz + 18 -0.221671 1 As dxx 23 0.188049 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 4.177024D-01 + MO Center= 1.6D-16, -7.4D-17, -1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.955865 1 As dyy 29 -0.542217 1 As dzz + 25 0.450367 1 As dxy 24 -0.413648 1 As dxx + 26 0.404580 1 As dxz 21 -0.232204 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 4.177024D-01 + MO Center= 2.7D-16, 1.4D-16, -1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.645269 1 As dxy 26 -0.535121 1 As dxz + 19 -0.399678 1 As dxy 28 -0.191572 1 As dyz + 27 -0.174903 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 4.177024D-01 + MO Center= -1.3D-16, 1.1D-16, 2.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.340732 1 As dyz 26 -1.023247 1 As dxz + 22 -0.325698 1 As dyz 29 -0.296775 1 As dzz + 20 0.248573 1 As dxz 24 0.186070 1 As dxx + + Vector 27 Occ=0.000000D+00 E= 4.177024D-01 + MO Center= 1.1D-16, -1.6D-16, -5.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.226370 1 As dxz 28 1.097993 1 As dyz + 25 0.435945 1 As dxy 20 -0.297917 1 As dxz + 22 -0.266731 1 As dyz 27 -0.259028 1 As dyy + 29 0.212309 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.168336D+00 + MO Center= -8.0D-17, -1.4D-16, 2.5D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.448486 1 As s 24 -1.823288 1 As dxx + 27 -1.823288 1 As dyy 29 -1.823288 1 As dzz + 4 0.750751 1 As s 3 -0.622825 1 As s + 2 0.177819 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 8 9 7 10 + overlap 1.000 1.000 0.880 0.806 0.916 1.000 0.657 0.849 0.747 0.901 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 14 13 15 16 18 17 19 21 + overlap 0.762 0.768 0.806 0.901 1.000 0.929 0.956 0.932 1.000 0.913 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 23 26 25 24 27 28 29 + overlap 0.691 0.753 0.920 0.882 0.852 0.879 0.840 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.89E-4 2.90E-4 2.92E-4 4.86E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.90E-2 6.47E-2 6.90E-2 6.92E-2 6.92E-2 6.92E-2 6.92E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.52 0.54 0.57 0.59 0.59 0.59 9.76E-2 0.0 0.0 0.0 +dft:xcrho 54 63 72 0.10 0.11 0.12 0.11 0.11 0.12 1.62E-3 0.0 0.0 0.0 +dft:tabcd 54 63 72 0.15 0.15 0.16 0.15 0.17 0.21 2.90E-3 0.0 0.0 0.0 +dft:ebf 54 63 72 4.30E-2 4.50E-2 4.70E-2 4.47E-2 4.62E-2 4.80E-2 6.67E-4 0.0 0.0 0.0 +dft:excf 54 63 72 2.20E-2 2.45E-2 3.00E-2 2.19E-2 2.52E-2 3.17E-2 4.40E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 1.78E-3 1.78E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 1.00E-3 1.00E-3 1.00E-3 5.48E-5 5.68E-5 5.98E-5 9.97E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.07E-2 1.70E-2 1.76E-2 1.76E-2 1.77E-2 1.47E-3 0.0 0.0 0.0 +dft:diis 6 6 6 3.60E-2 7.15E-2 0.10 0.11 0.11 0.11 1.88E-2 0.0 0.0 0.0 +dft:fockb 6 6 6 0.52 0.55 0.58 0.59 0.59 0.59 9.86E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.30E-2 4.22E-2 5.90E-2 6.21E-2 6.28E-2 6.41E-2 7.05E-4 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.50E-3 9.00E-3 9.84E-3 9.85E-3 9.86E-3 9.86E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.63 0.70 0.76 0.80 0.80 0.80 0.80 0.0 0.0 0.0 +dft:total 1 1 1 0.65 0.72 0.78 0.81 0.81 0.81 0.81 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.428000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 1.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F T 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.572000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.428 + mPW91 Exchange Functional 0.572 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 61.4 + Time prior to 1st pass: 61.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.4723388815 -2.24D+03 1.59D-02 4.23D-02 61.5 + 4.51D-03 2.43D-02 + d= 0,ls=0.0,diis 2 -2235.4917125980 -1.94D-02 2.02D-03 1.59D-03 61.5 + 2.28D-03 1.04D-03 + d= 0,ls=0.0,diis 3 -2235.4923595049 -6.47D-04 5.95D-04 1.09D-04 61.6 + 2.96D-04 1.13D-04 + d= 0,ls=0.0,diis 4 -2235.4924073407 -4.78D-05 8.32D-05 9.04D-07 61.7 + 1.33D-04 1.38D-06 + d= 0,ls=0.0,diis 5 -2235.4924086795 -1.34D-06 8.14D-06 4.92D-09 61.8 + 1.78D-05 2.54D-08 + d= 0,ls=0.0,diis 6 -2235.4924086977 -1.82D-08 5.79D-07 7.09D-11 61.9 + 3.48D-07 1.02D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.492408697680 + One electron energy = -3111.865573682668 + Coulomb energy = 959.399841906851 + Exchange-Corr. energy = -83.026676921863 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000009776 + + Total iterative time = 0.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.882361D+01 + MO Center= -9.5D-18, -5.2D-18, 1.6D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.955297 1 As py 6 0.260825 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.378600D+00 + MO Center= 1.6D-16, -1.2D-16, -1.0D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.145357 1 As s 2 -0.487058 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.375624D+00 + MO Center= -5.0D-18, -1.5D-17, 1.0D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.998952 1 As pz 10 -0.421239 1 As py + 8 0.399403 1 As pz 7 -0.168421 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.375624D+00 + MO Center= 2.1D-17, -7.1D-17, 1.1D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.028072 1 As px 6 0.411046 1 As px + 10 0.309903 1 As py 11 0.150867 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.375624D+00 + MO Center= -4.0D-17, 2.6D-16, -1.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.949868 1 As py 11 0.393784 1 As pz + 7 0.379779 1 As py 9 -0.344116 1 As px + 8 0.157444 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.834879D+00 + MO Center= -1.2D-16, -1.1D-17, 6.0D-20, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.863545 1 As dxx 21 -0.829490 1 As dyy + 22 -0.247300 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-1.834879D+00 + MO Center= -1.4D-16, -2.3D-17, 1.8D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.257159 1 As dyz 19 -1.042055 1 As dxy + 20 0.459984 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.834879D+00 + MO Center= -3.0D-16, 8.1D-17, -2.3D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.352472 1 As dxy 22 1.017891 1 As dyz + 20 0.249617 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.834879D+00 + MO Center= 1.6D-17, -6.9D-18, -3.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.611290 1 As dxz 22 -0.519994 1 As dyz + 23 0.154511 1 As dzz + + Vector 14 Occ=1.000000D+00 E=-1.834879D+00 + MO Center= -1.5D-16, -8.0D-17, 6.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.975439 1 As dzz 21 -0.519875 1 As dyy + 18 -0.455564 1 As dxx 20 -0.280007 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-6.754462D-01 + MO Center= 1.0D-16, -1.2D-15, -4.9D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.629522 1 As s 5 0.424543 1 As s + 3 -0.408449 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.942190D-01 + MO Center= -9.9D-16, 1.0D-15, 8.3D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.815524 1 As py 10 -0.319862 1 As py + 16 -0.282213 1 As py 12 -0.152329 1 As px + + Vector 17 Occ=1.000000D+00 E=-2.942190D-01 + MO Center= -1.8D-16, -3.0D-16, 8.5D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.815857 1 As pz 11 -0.319993 1 As pz + 17 -0.282329 1 As pz + + Vector 18 Occ=1.000000D+00 E=-2.942190D-01 + MO Center= -2.8D-16, -4.2D-16, 3.1D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.813097 1 As px 9 -0.318910 1 As px + 15 -0.281373 1 As px 14 -0.150533 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.072966D-01 + MO Center= -2.3D-14, -1.2D-13, 2.8D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.125620 1 As s 4 -1.742147 1 As s + 24 -0.595393 1 As dxx 27 -0.595393 1 As dyy + 29 -0.595393 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.117113D-01 + MO Center= 6.1D-14, 2.4D-14, 1.8D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.195246 1 As px 12 1.039694 1 As px + 16 0.473727 1 As py 13 0.412075 1 As py + 9 -0.284468 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.117113D-01 + MO Center= -8.0D-15, 2.5D-14, -6.2D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.184638 1 As pz 14 1.030466 1 As pz + 16 -0.477304 1 As py 13 -0.415186 1 As py + 11 -0.281943 1 As pz 15 0.152385 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.117113D-01 + MO Center= -2.9D-14, 7.1D-14, 3.2D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.096436 1 As py 13 0.953743 1 As py + 17 0.499662 1 As pz 15 -0.450082 1 As px + 14 0.434635 1 As pz 12 -0.391507 1 As px + 10 -0.260951 1 As py + + Vector 23 Occ=0.000000D+00 E= 4.028969D-01 + MO Center= -2.0D-16, 1.7D-16, -7.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.014961 1 As dzz 27 -0.543194 1 As dyy + 24 -0.471767 1 As dxx 23 -0.246316 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 4.028969D-01 + MO Center= 4.5D-16, 3.8D-16, 1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.507734 1 As dxy 24 -0.468267 1 As dxx + 27 0.377337 1 As dyy 19 -0.365905 1 As dxy + 28 0.332769 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 4.028969D-01 + MO Center= 3.5D-16, 9.9D-16, -3.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.302531 1 As dyz 26 0.547393 1 As dxz + 24 0.527490 1 As dxx 27 -0.500778 1 As dyy + 22 -0.316105 1 As dyz 25 0.269601 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 4.028969D-01 + MO Center= -1.7D-17, 5.9D-17, 3.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.486490 1 As dxz 28 -0.880261 1 As dyz + 20 -0.360750 1 As dxz 25 0.275384 1 As dxy + 22 0.213626 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 4.028969D-01 + MO Center= 2.7D-16, -5.5D-16, -1.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.827733 1 As dxy 26 -0.776686 1 As dxz + 28 -0.739009 1 As dyz 27 -0.586922 1 As dyy + 24 0.548625 1 As dxx 19 -0.200879 1 As dxy + 20 0.188490 1 As dxz 22 0.179347 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.233040D+00 + MO Center= 2.0D-17, -1.1D-16, -2.4D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.424990 1 As s 24 -1.819005 1 As dxx + 27 -1.819005 1 As dyy 29 -1.819005 1 As dzz + 4 0.793204 1 As s 3 -0.611499 1 As s + 2 0.182990 1 As s 18 -0.152166 1 As dxx + 21 -0.152166 1 As dyy 23 -0.152166 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.881703D+01 + MO Center= -3.6D-18, 1.8D-17, -5.6D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.753922 1 As pz 7 -0.645743 1 As py + + Vector 6 Occ=1.000000D+00 E=-7.368383D+00 + MO Center= 1.8D-16, -9.5D-17, 8.7D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.144570 1 As s 2 -0.487264 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.362111D+00 + MO Center= -1.3D-16, -1.8D-17, -6.1D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.005795 1 As pz 8 0.402146 1 As pz + 10 -0.315347 1 As py 9 0.255498 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.362111D+00 + MO Center= -3.0D-16, -9.4D-18, -1.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.859974 1 As px 10 -0.536081 1 As py + 11 -0.386533 1 As pz 6 0.343843 1 As px + 7 -0.214341 1 As py 8 -0.154547 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.362111D+00 + MO Center= -1.3D-16, 3.2D-17, 1.8D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.888549 1 As py 9 0.609518 1 As px + 7 0.355268 1 As py 6 0.243703 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.823179D+00 + MO Center= 1.7D-16, -2.2D-17, 2.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.880877 1 As dxx 21 -0.792651 1 As dyy + 22 0.289528 1 As dyz 19 0.221058 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-1.823179D+00 + MO Center= -5.4D-17, -2.5D-17, -1.4D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.920105 1 As dzz 21 -0.591273 1 As dyy + 22 -0.573100 1 As dyz 18 -0.328831 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-1.823179D+00 + MO Center= 6.5D-17, 5.5D-17, -8.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.391255 1 As dyz 20 0.725854 1 As dxz + 19 -0.511868 1 As dxy 23 0.265316 1 As dzz + 18 -0.211300 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-1.823179D+00 + MO Center= -2.8D-17, 5.7D-18, 1.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.558086 1 As dxz 22 -0.637794 1 As dyz + 19 0.253961 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.823179D+00 + MO Center= -5.3D-17, -2.0D-17, -1.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.601122 1 As dxy 22 0.453583 1 As dyz + 18 -0.230417 1 As dxx 23 0.203803 1 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.236489D-01 + MO Center= 1.9D-16, 1.5D-15, -1.1D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.636702 1 As s 5 0.473982 1 As s + 3 -0.425383 1 As s + + Vector 16 Occ=0.000000D+00 E=-7.064861D-02 + MO Center= -3.8D-16, 5.9D-17, -2.8D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.618362 1 As pz 17 -0.417277 1 As pz + 12 0.267568 1 As px 11 -0.258042 1 As pz + 15 -0.180558 1 As px + + Vector 17 Occ=0.000000D+00 E=-7.064861D-02 + MO Center= 2.1D-15, -5.9D-16, -1.3D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.558156 1 As px 15 -0.376650 1 As px + 14 -0.281955 1 As pz 13 -0.267683 1 As py + 9 -0.232918 1 As px 17 0.190266 1 As pz + 16 0.180635 1 As py + + Vector 18 Occ=0.000000D+00 E=-7.064861D-02 + MO Center= -1.4D-17, 9.0D-16, 2.8D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.618312 1 As py 16 -0.417244 1 As py + 12 0.282064 1 As px 10 -0.258021 1 As py + 15 -0.190340 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.549402D-01 + MO Center= 7.5D-15, -6.0D-14, 2.0D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.178807 1 As s 4 -1.727229 1 As s + 24 -0.624357 1 As dxx 27 -0.624357 1 As dyy + 29 -0.624357 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.635746D-01 + MO Center= -8.5D-15, -6.1D-16, -1.5D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.214898 1 As px 12 1.199866 1 As px + 9 -0.341005 1 As px 17 0.209721 1 As pz + 14 0.207127 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.635746D-01 + MO Center= 4.0D-15, 4.3D-15, -2.5D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.203211 1 As pz 14 1.188324 1 As pz + 11 -0.337725 1 As pz 16 -0.206826 1 As py + 13 -0.204267 1 As py 15 -0.192770 1 As px + 12 -0.190385 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.635746D-01 + MO Center= -5.4D-15, 5.4D-14, 8.5D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.215394 1 As py 13 1.200356 1 As py + 10 -0.341144 1 As py 17 0.189616 1 As pz + 14 0.187270 1 As pz + + Vector 23 Occ=0.000000D+00 E= 5.061885D-01 + MO Center= -3.7D-16, -5.5D-16, -7.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.628493 1 As dyz 26 0.536671 1 As dxz + 25 0.423291 1 As dxy 22 -0.382218 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 5.061885D-01 + MO Center= 5.2D-16, -7.7D-17, 4.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.560435 1 As dxz 28 -0.531420 1 As dyz + 20 -0.366244 1 As dxz 24 0.360599 1 As dxx + 29 -0.254194 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 5.061885D-01 + MO Center= 4.7D-16, -3.4D-16, -7.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.690786 1 As dxy 28 -0.403360 1 As dyz + 19 -0.396838 1 As dxy 24 -0.171713 1 As dxx + 27 0.150018 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 5.061885D-01 + MO Center= -1.4D-16, 1.2D-18, 2.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.965389 1 As dzz 24 -0.601563 1 As dxx + 26 0.484541 1 As dxz 27 -0.363826 1 As dyy + 23 -0.226583 1 As dzz 28 -0.177136 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 5.061885D-01 + MO Center= -3.2D-17, -8.0D-16, 1.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.934633 1 As dyy 24 -0.721949 1 As dxx + 26 0.410641 1 As dxz 25 -0.282631 1 As dxy + 21 -0.219364 1 As dyy 29 -0.212684 1 As dzz + 18 0.169446 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.279249D+00 + MO Center= 1.3D-16, 4.5D-16, -1.2D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.371010 1 As s 24 -1.810355 1 As dxx + 27 -1.810355 1 As dyy 29 -1.810355 1 As dzz + 4 0.811475 1 As s 3 -0.600837 1 As s + 2 0.183339 1 As s 18 -0.153260 1 As dxx + 21 -0.153260 1 As dyy 23 -0.153260 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 5 6 7 9 8 10 + overlap 1.000 1.000 0.959 0.718 0.687 1.000 0.963 0.783 0.814 0.948 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 14 13 11 15 18 16 17 19 20 + overlap 0.874 0.900 0.946 0.922 1.000 0.808 0.916 0.803 1.000 0.936 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 26 25 23 24 27 28 29 + overlap 0.932 0.924 0.956 0.859 0.836 0.942 0.795 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 2.96E-4 2.96E-4 2.97E-4 4.95E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.40E-2 6.55E-2 6.80E-2 6.77E-2 6.78E-2 6.78E-2 6.78E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.53 0.54 0.54 0.55 0.55 0.55 9.11E-2 0.0 0.0 0.0 +dft:xcrho 48 63 84 0.10 0.11 0.11 0.10 0.11 0.11 1.29E-3 0.0 0.0 0.0 +dft:tabcd 48 63 84 0.14 0.15 0.16 0.15 0.15 0.16 1.88E-3 0.0 0.0 0.0 +dft:ebf 48 63 84 4.60E-2 4.85E-2 5.00E-2 4.42E-2 4.62E-2 4.76E-2 5.66E-4 0.0 0.0 0.0 +dft:excf 48 63 84 5.30E-2 5.60E-2 6.00E-2 5.78E-2 5.86E-2 5.96E-2 7.10E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 7.50E-4 1.00E-3 1.75E-3 1.76E-3 1.79E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.32E-5 4.58E-5 4.91E-5 8.19E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.46E-3 1.47E-3 1.47E-3 1.23E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 5.00E-3 4.82E-3 4.82E-3 4.82E-3 8.04E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.54 0.54 0.55 0.55 0.55 0.55 9.13E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.75E-3 5.00E-3 3.70E-3 3.79E-3 3.83E-3 4.21E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 8.50E-3 1.00E-2 9.84E-3 9.86E-3 9.87E-3 9.87E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.62 0.63 0.63 0.64 0.64 0.64 0.64 0.0 0.0 0.0 +dft:total 1 1 1 0.63 0.64 0.65 0.65 0.65 0.65 0.65 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 4.02D-05s + + + Task times cpu: 0.6s wall: 0.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.310000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.690000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F T 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MPW1B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.310 + mPW91 Exchange Functional 0.690 + B95 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 62.0 + Time prior to 1st pass: 62.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.6659538261 -2.24D+03 1.75D-02 5.26D-02 62.1 + 4.91D-03 3.45D-02 + d= 0,ls=0.0,diis 2 -2235.6853212542 -1.94D-02 3.52D-03 2.09D-03 62.2 + 3.13D-03 1.53D-03 + d= 0,ls=0.0,diis 3 -2235.6864748927 -1.15D-03 9.13D-04 2.73D-04 62.4 + 4.32D-04 2.39D-04 + d= 0,ls=0.0,diis 4 -2235.6865926583 -1.18D-04 6.72D-05 3.98D-07 62.5 + 1.01D-04 6.12D-07 + d= 0,ls=0.0,diis 5 -2235.6865933707 -7.12D-07 4.94D-06 7.07D-09 62.6 + 2.02D-05 2.88D-08 + d= 0,ls=0.0,diis 6 -2235.6865933891 -1.84D-08 3.81D-07 2.27D-11 62.7 + 1.80D-07 4.46D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.686593389101 + One electron energy = -3111.747166575893 + Coulomb energy = 959.272775205751 + Exchange-Corr. energy = -83.212202018959 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000009895 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.851295D+01 + MO Center= 1.6D-17, 1.3D-17, -3.8D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.798920 1 As pz 7 0.494647 1 As py + 6 -0.321292 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.201130D+00 + MO Center= -1.1D-16, 6.1D-17, -1.1D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.140735 1 As s 2 -0.487287 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.233510D+00 + MO Center= 4.6D-17, -1.9D-16, 3.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.833996 1 As pz 10 -0.613349 1 As py + 8 0.333216 1 As pz 9 0.322295 1 As px + 7 -0.245059 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.233510D+00 + MO Center= -2.8D-18, 3.8D-17, 1.0D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.992476 1 As px 11 -0.431659 1 As pz + 6 0.396536 1 As px 8 -0.172466 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.233510D+00 + MO Center= -6.9D-17, -1.6D-16, -8.3D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.891707 1 As py 11 0.541979 1 As pz + 7 0.356274 1 As py 9 0.294511 1 As px + 8 0.216543 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.756399D+00 + MO Center= -1.4D-16, 7.1D-18, 3.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.821544 1 As dxx 22 -0.798343 1 As dyz + 21 -0.644859 1 As dyy 20 -0.257263 1 As dxz + 23 -0.176685 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.756399D+00 + MO Center= -1.3D-16, 2.0D-16, -1.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.544526 1 As dxy 20 -0.722686 1 As dxz + 22 0.185736 1 As dyz + + Vector 12 Occ=1.000000D+00 E=-1.756399D+00 + MO Center= 8.7D-17, -6.0D-17, 8.9D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.471766 1 As dyz 21 -0.371185 1 As dyy + 18 0.367162 1 As dxx 20 -0.345562 1 As dxz + 19 -0.342155 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.756399D+00 + MO Center= 7.8D-17, -5.9D-17, -2.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.469497 1 As dxz 19 0.640125 1 As dxy + 21 -0.322226 1 As dyy 22 0.257359 1 As dyz + 23 0.175934 1 As dzz + + Vector 14 Occ=1.000000D+00 E=-1.756399D+00 + MO Center= -3.8D-17, -6.8D-17, -4.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.958439 1 As dzz 21 -0.569686 1 As dyy + 18 -0.388753 1 As dxx 20 -0.283707 1 As dxz + 22 -0.208818 1 As dyz 19 -0.187446 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-6.270909D-01 + MO Center= -1.0D-18, 1.7D-16, -1.1D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.644362 1 As s 5 0.422120 1 As s + 3 -0.409608 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.629120D-01 + MO Center= -1.8D-15, 1.6D-15, 1.8D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.771896 1 As px 14 -0.313629 1 As pz + 9 -0.302956 1 As px 15 -0.269235 1 As px + + Vector 17 Occ=1.000000D+00 E=-2.629120D-01 + MO Center= -2.0D-17, 9.5D-17, -9.1D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.619510 1 As pz 13 0.478904 1 As py + 12 0.291995 1 As px 11 -0.243147 1 As pz + 17 -0.216083 1 As pz 10 -0.187961 1 As py + 16 -0.167040 1 As py + + Vector 18 Occ=1.000000D+00 E=-2.629120D-01 + MO Center= -9.5D-16, -1.0D-15, -1.1D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.681791 1 As py 14 -0.465023 1 As pz + 10 -0.267591 1 As py 16 -0.237806 1 As py + 11 0.182513 1 As pz 17 0.162198 1 As pz + + Vector 19 Occ=0.000000D+00 E= 1.956804D-01 + MO Center= 5.4D-13, -7.4D-14, 1.7D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.114141 1 As s 4 -1.741854 1 As s + 24 -0.587757 1 As dxx 27 -0.587757 1 As dyy + 29 -0.587757 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.980175D-01 + MO Center= -5.4D-13, 8.2D-15, 1.6D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.285158 1 As px 12 1.119397 1 As px + 9 -0.306571 1 As px + + Vector 21 Occ=0.000000D+00 E= 1.980175D-01 + MO Center= -1.5D-15, 3.3D-14, -5.6D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.098946 1 As pz 14 0.957202 1 As pz + 16 -0.667227 1 As py 13 -0.581167 1 As py + 11 -0.262151 1 As pz 10 0.159166 1 As py + + Vector 22 Occ=0.000000D+00 E= 1.980175D-01 + MO Center= 5.5D-16, 3.4D-14, 2.1D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.099024 1 As py 13 0.957270 1 As py + 17 0.666550 1 As pz 14 0.580578 1 As pz + 10 -0.262170 1 As py 11 -0.159004 1 As pz + + Vector 23 Occ=0.000000D+00 E= 3.882065D-01 + MO Center= 1.2D-15, 6.5D-16, 6.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.815040 1 As dyy 29 -0.766514 1 As dzz + 28 0.602440 1 As dyz 25 0.490373 1 As dxy + 21 -0.198217 1 As dyy 23 0.186415 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 3.882065D-01 + MO Center= 1.2D-16, 2.3D-17, 4.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.606225 1 As dxz 28 -0.617053 1 As dyz + 25 0.405897 1 As dxy 20 -0.390632 1 As dxz + 22 0.150067 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 3.882065D-01 + MO Center= -3.7D-16, -7.1D-18, -6.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.009489 1 As dxx 27 -0.521339 1 As dyy + 29 -0.488150 1 As dzz 18 -0.245506 1 As dxx + 28 0.241726 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.882065D-01 + MO Center= 5.0D-16, -7.2D-16, 3.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.404627 1 As dxy 28 -0.832362 1 As dyz + 26 -0.676438 1 As dxz 19 -0.341603 1 As dxy + 22 0.202429 1 As dyz 20 0.164509 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 3.882065D-01 + MO Center= 1.4D-15, -2.3D-15, 7.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.278011 1 As dyz 25 0.859464 1 As dxy + 29 0.465224 1 As dzz 27 -0.323244 1 As dyy + 22 -0.310811 1 As dyz 26 0.272234 1 As dxz + 19 -0.209021 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.197079D+00 + MO Center= -7.8D-16, 2.5D-17, 6.8D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.433529 1 As s 24 -1.819880 1 As dxx + 27 -1.819880 1 As dyy 29 -1.819880 1 As dzz + 4 0.779452 1 As s 3 -0.620100 1 As s + 2 0.181081 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.850698D+01 + MO Center= -1.6D-18, 6.3D-18, 1.2D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.989764 1 As pz + + Vector 6 Occ=1.000000D+00 E=-7.192730D+00 + MO Center= -9.6D-17, 4.0D-17, 1.5D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.140143 1 As s 2 -0.487369 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.222687D+00 + MO Center= -1.3D-16, -4.2D-16, 9.1D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.052013 1 As py 7 0.420331 1 As py + 9 0.216666 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.222687D+00 + MO Center= -5.3D-17, -3.7D-17, 9.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.073699 1 As pz 8 0.428996 1 As pz + 10 -0.151962 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.222687D+00 + MO Center= 2.9D-16, 3.2D-17, 9.8D-18, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.062533 1 As px 6 0.424535 1 As px + 10 -0.214706 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.745716D+00 + MO Center= -7.8D-17, 7.0D-17, 1.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.890308 1 As dxx 21 -0.808224 1 As dyy + 22 -0.176675 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-1.745716D+00 + MO Center= 6.7D-18, -2.1D-17, -3.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.357660 1 As dxz 22 0.508983 1 As dyz + 23 0.507393 1 As dzz 21 -0.347163 1 As dyy + 19 0.218727 1 As dxy 18 -0.160230 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-1.745716D+00 + MO Center= -5.2D-17, 1.4D-16, -1.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.440002 1 As dyz 20 -0.826908 1 As dxz + 23 0.243916 1 As dzz 21 -0.192996 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-1.745716D+00 + MO Center= 7.0D-17, -8.9D-17, -1.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.569753 1 As dxy 23 -0.363833 1 As dzz + 22 0.276606 1 As dyz 21 0.243200 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-1.745716D+00 + MO Center= 3.3D-17, 2.1D-17, -1.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.727844 1 As dzz 22 -0.719053 1 As dyz + 19 0.657134 1 As dxy 20 -0.645780 1 As dxz + 18 -0.387742 1 As dxx 21 -0.340102 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-5.083052D-01 + MO Center= -4.2D-16, 1.5D-16, -1.7D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.630350 1 As s 5 0.494677 1 As s + 3 -0.430227 1 As s + + Vector 16 Occ=0.000000D+00 E=-9.418345D-02 + MO Center= 9.7D-16, 2.3D-16, 8.0D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.530854 1 As px 14 0.390706 1 As pz + 15 -0.341898 1 As px 17 -0.251635 1 As pz + 9 -0.220506 1 As px 13 0.213362 1 As py + 11 -0.162291 1 As pz + + Vector 17 Occ=0.000000D+00 E=-9.418345D-02 + MO Center= -6.7D-16, 8.3D-16, 2.6D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.530911 1 As py 12 -0.381787 1 As px + 16 -0.341934 1 As py 15 0.245890 1 As px + 14 0.228809 1 As pz 10 -0.220529 1 As py + 9 0.158586 1 As px + + Vector 18 Occ=0.000000D+00 E=-9.418345D-02 + MO Center= 2.8D-16, 2.1D-16, -9.9D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.524382 1 As pz 13 -0.390629 1 As py + 17 -0.337729 1 As pz 16 0.251585 1 As py + 12 -0.228940 1 As px 11 -0.217817 1 As pz + 10 0.162259 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.287415D-01 + MO Center= 2.1D-15, -4.4D-14, -4.5D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.157533 1 As s 4 -1.734795 1 As s + 24 -0.613991 1 As dxx 27 -0.613991 1 As dyy + 29 -0.613991 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.400317D-01 + MO Center= -3.1D-15, 1.1D-16, -2.6D-17, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.239514 1 As px 12 1.212462 1 As px + 9 -0.343990 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.400317D-01 + MO Center= -6.3D-16, -5.9D-15, 3.7D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.225141 1 As pz 14 1.198402 1 As pz + 11 -0.340001 1 As pz 16 -0.194441 1 As py + 13 -0.190197 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.400317D-01 + MO Center= 1.9D-15, 4.9D-14, 7.8D-15, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.224247 1 As py 13 1.197528 1 As py + 10 -0.339753 1 As py 17 0.195169 1 As pz + 14 0.190910 1 As pz + + Vector 23 Occ=0.000000D+00 E= 4.764978D-01 + MO Center= 3.0D-17, -2.3D-17, 2.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.947003 1 As dxx 29 -0.775297 1 As dzz + 25 0.260507 1 As dxy 18 -0.224173 1 As dxx + 23 0.183527 1 As dzz 27 -0.171706 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 4.764978D-01 + MO Center= -6.5D-17, 2.6D-16, 4.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.959978 1 As dyy 29 -0.636419 1 As dzz + 28 0.416874 1 As dyz 24 -0.323559 1 As dxx + 26 0.305200 1 As dxz 21 -0.227244 1 As dyy + 23 0.150652 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 4.764978D-01 + MO Center= -5.0D-17, -2.1D-17, -6.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.516732 1 As dxy 28 -0.711990 1 As dyz + 26 -0.424215 1 As dxz 19 -0.359038 1 As dxy + 24 -0.196938 1 As dxx 27 0.179063 1 As dyy + 22 0.168541 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.764978D-01 + MO Center= 1.2D-16, -6.3D-17, -1.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.671962 1 As dxz 28 -0.477036 1 As dyz + 20 -0.395783 1 As dxz 25 0.268629 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.764978D-01 + MO Center= 8.6D-17, -3.7D-16, 1.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.488229 1 As dyz 25 0.830051 1 As dxy + 22 -0.352291 1 As dyz 26 0.246297 1 As dxz + 27 -0.224341 1 As dyy 19 -0.196488 1 As dxy + 29 0.171841 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.241338D+00 + MO Center= -2.7D-16, 3.4D-16, 1.3D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.386725 1 As s 24 -1.813014 1 As dxx + 27 -1.813014 1 As dyy 29 -1.813014 1 As dzz + 4 0.798414 1 As s 3 -0.605996 1 As s + 2 0.182121 1 As s 18 -0.150838 1 As dxx + 21 -0.150838 1 As dyy 23 -0.150838 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 9 7 10 + overlap 1.000 1.000 0.869 0.934 0.825 1.000 0.841 0.920 0.921 0.914 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 12 11 14 15 17 16 18 19 20 + overlap 0.806 0.855 0.888 0.777 1.000 0.687 0.856 0.823 1.000 0.991 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 24 26 23 25 27 28 29 + overlap 0.918 0.919 0.912 0.989 0.913 0.955 0.950 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.85E-4 2.87E-4 2.88E-4 4.80E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.50E-2 6.62E-2 6.70E-2 6.83E-2 6.83E-2 6.83E-2 6.83E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.70 0.71 0.71 0.71 0.71 0.71 0.12 0.0 0.0 0.0 +dft:xcrho 42 63 84 0.24 0.25 0.26 0.24 0.25 0.26 3.07E-3 0.0 0.0 0.0 +dft:tabcd 42 63 84 0.15 0.16 0.16 0.15 0.16 0.16 1.95E-3 0.0 0.0 0.0 +dft:ebf 42 63 84 4.00E-2 4.72E-2 5.00E-2 4.30E-2 4.59E-2 4.82E-2 5.74E-4 0.0 0.0 0.0 +dft:excf 42 63 84 6.10E-2 6.30E-2 6.60E-2 6.13E-2 6.44E-2 6.77E-2 8.06E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 1.80E-3 1.80E-3 1.80E-3 1.39E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.82E-5 5.01E-5 5.29E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 9.99E-4 1.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.50E-3 4.00E-3 4.81E-3 4.81E-3 4.81E-3 8.02E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.70 0.71 0.71 0.71 0.71 0.71 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.75E-3 2.00E-3 3.67E-3 3.77E-3 3.81E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 7.50E-3 9.00E-3 1.00E-2 1.00E-2 1.00E-2 1.00E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.79 0.79 0.79 0.80 0.80 0.80 0.80 0.0 0.0 0.0 +dft:total 1 1 1 0.80 0.81 0.81 0.82 0.82 0.82 0.82 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.440000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.560000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F T 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MPWB1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.440 + mPW91 Exchange Functional 0.560 + B95 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 62.8 + Time prior to 1st pass: 62.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.6400351471 -2.24D+03 1.64D-02 4.10D-02 62.9 + 4.16D-03 2.26D-02 + d= 0,ls=0.0,diis 2 -2235.6592446270 -1.92D-02 2.23D-03 1.68D-03 63.1 + 2.66D-03 1.37D-03 + d= 0,ls=0.0,diis 3 -2235.6600653551 -8.21D-04 6.53D-04 1.23D-04 63.2 + 3.46D-04 1.21D-04 + d= 0,ls=0.0,diis 4 -2235.6601217733 -5.64D-05 9.65D-05 8.49D-07 63.3 + 1.81D-04 1.94D-06 + d= 0,ls=0.0,diis 5 -2235.6601237075 -1.93D-06 9.08D-06 5.99D-09 63.4 + 2.27D-05 3.41D-08 + d= 0,ls=0.0,diis 6 -2235.6601237321 -2.47D-08 6.47D-07 7.98D-11 63.5 + 2.43D-07 6.19D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.660123732142 + One electron energy = -3111.937941494017 + Coulomb energy = 959.476614931206 + Exchange-Corr. energy = -83.198797169331 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000009701 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.885081D+01 + MO Center= -1.2D-17, 3.2D-18, -9.3D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.805605 1 As px 7 0.507100 1 As py + 8 -0.282730 1 As pz + + Vector 6 Occ=1.000000D+00 E=-7.375321D+00 + MO Center= 1.5D-16, -5.9D-17, -2.2D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.145485 1 As s 2 -0.486908 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.374853D+00 + MO Center= -1.8D-16, 8.5D-17, 8.3D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.990146 1 As px 6 0.395696 1 As px + 11 0.375121 1 As pz 10 -0.234700 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.374853D+00 + MO Center= 8.3D-17, 2.2D-16, -1.1D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.040649 1 As py 7 0.415879 1 As py + 11 0.268823 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.374853D+00 + MO Center= -7.0D-18, -1.6D-17, 8.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.981432 1 As pz 9 -0.418122 1 As px + 8 0.392213 1 As pz 10 -0.195337 1 As py + 6 -0.167096 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.838483D+00 + MO Center= 1.5D-17, 9.8D-19, -4.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.617100 1 As dyz 19 -0.436647 1 As dxy + 18 -0.215309 1 As dxx + + Vector 11 Occ=1.000000D+00 E=-1.838483D+00 + MO Center= 8.6D-17, 1.1D-16, -2.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.848512 1 As dyy 18 0.839067 1 As dxx + 22 0.316281 1 As dyz + + Vector 12 Occ=1.000000D+00 E=-1.838483D+00 + MO Center= -4.2D-21, -4.5D-19, -1.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.542460 1 As dxy 22 0.477398 1 As dyz + 20 -0.354326 1 As dxz 23 -0.265896 1 As dzz + 21 0.170071 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-1.838483D+00 + MO Center= 2.8D-18, -2.7D-17, 9.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.929657 1 As dzz 18 -0.467440 1 As dxx + 21 -0.462217 1 As dyy 20 -0.429698 1 As dxz + 19 0.407396 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.838483D+00 + MO Center= -1.9D-17, -6.9D-18, 4.1D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.622885 1 As dxz 19 0.462602 1 As dxy + 23 0.183176 1 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.664505D-01 + MO Center= -6.0D-16, -6.5D-16, -5.5D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.637440 1 As s 5 0.422249 1 As s + 3 -0.406843 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.857959D-01 + MO Center= -4.2D-16, 2.6D-16, 8.5D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.663102 1 As px 13 0.432239 1 As py + 14 0.275795 1 As pz 9 -0.259640 1 As px + 15 -0.228318 1 As px 10 -0.169245 1 As py + + Vector 17 Occ=1.000000D+00 E=-2.857959D-01 + MO Center= -8.8D-16, 1.0D-15, -7.3D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.712168 1 As py 12 -0.354236 1 As px + 10 -0.278852 1 As py 14 -0.264443 1 As pz + 16 -0.245213 1 As py + + Vector 18 Occ=1.000000D+00 E=-2.857959D-01 + MO Center= 2.6D-16, 8.6D-16, -3.6D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.746059 1 As pz 12 -0.370689 1 As px + 11 -0.292122 1 As pz 17 -0.256882 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.127755D-01 + MO Center= 1.2D-13, -4.6D-13, -3.5D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.133674 1 As s 4 -1.738582 1 As s + 24 -0.598901 1 As dxx 27 -0.598901 1 As dyy + 29 -0.598901 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.142472D-01 + MO Center= -1.3D-13, -2.9D-14, 5.6D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.158869 1 As px 12 1.007198 1 As px + 17 -0.496117 1 As pz 14 -0.431186 1 As pz + 9 -0.275263 1 As px 16 0.256793 1 As py + 13 0.223184 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.142472D-01 + MO Center= -9.7D-14, 2.1D-13, -1.2D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.040477 1 As py 13 0.904301 1 As py + 17 -0.584289 1 As pz 14 -0.507818 1 As pz + 15 -0.480695 1 As px 12 -0.417782 1 As px + 10 -0.247141 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.142472D-01 + MO Center= 1.1D-13, 2.8D-13, 4.1D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.033212 1 As pz 14 0.897987 1 As pz + 16 0.711701 1 As py 13 0.618555 1 As py + 15 0.284617 1 As px 12 0.247367 1 As px + 11 -0.245416 1 As pz 10 -0.169048 1 As py + + Vector 23 Occ=0.000000D+00 E= 4.107232D-01 + MO Center= 1.2D-15, -7.7D-16, 5.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.921852 1 As dxx 27 -0.661110 1 As dyy + 25 0.493791 1 As dxy 28 0.418415 1 As dyz + 29 -0.260742 1 As dzz 18 -0.222677 1 As dxx + 21 0.159694 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 4.107232D-01 + MO Center= -4.4D-17, 1.6D-16, -5.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.985790 1 As dzz 27 -0.683141 1 As dyy + 24 -0.302648 1 As dxx 23 -0.238122 1 As dzz + 25 0.196117 1 As dxy 28 0.171703 1 As dyz + 21 0.165016 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 4.107232D-01 + MO Center= 3.1D-16, 5.4D-16, 3.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.534561 1 As dxy 28 0.575993 1 As dyz + 19 -0.370680 1 As dxy 27 0.352944 1 As dyy + 24 -0.302644 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 4.107232D-01 + MO Center= 3.7D-16, -8.5D-17, 4.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.591712 1 As dxz 28 -0.716431 1 As dyz + 20 -0.384485 1 As dxz 25 0.254227 1 As dxy + 22 0.173057 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 4.107232D-01 + MO Center= -4.0D-16, -1.0D-15, -1.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.441894 1 As dyz 26 0.768031 1 As dxz + 25 -0.653338 1 As dxy 22 -0.348296 1 As dyz + 20 -0.185521 1 As dxz 19 0.157817 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.233738D+00 + MO Center= -6.0D-17, 7.6D-17, -2.4D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.417163 1 As s 24 -1.817240 1 As dxx + 27 -1.817240 1 As dyy 29 -1.817240 1 As dzz + 4 0.793836 1 As s 3 -0.614046 1 As s + 2 0.182433 1 As s 18 -0.150057 1 As dxx + 21 -0.150057 1 As dyy 23 -0.150057 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.884405D+01 + MO Center= 6.7D-17, -2.2D-18, -2.6D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.784784 1 As px 8 -0.606234 1 As pz + + Vector 6 Occ=1.000000D+00 E=-7.365504D+00 + MO Center= -2.5D-17, 4.4D-17, -1.6D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.144621 1 As s 2 -0.486996 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.361930D+00 + MO Center= -1.8D-16, -1.2D-16, 1.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.836812 1 As pz 9 0.652769 1 As px + 8 0.334438 1 As pz 6 0.260884 1 As px + 10 -0.223498 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.361930D+00 + MO Center= 6.9D-17, 5.3D-17, -6.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.770206 1 As px 11 -0.688831 1 As pz + 10 -0.329557 1 As py 6 0.307818 1 As px + 8 -0.275296 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.361930D+00 + MO Center= -3.1D-17, 2.4D-16, -2.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.008838 1 As py 7 0.403189 1 As py + 9 0.396217 1 As px 6 0.158351 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.827443D+00 + MO Center= 7.2D-18, 3.1D-17, 1.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.715728 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-1.827443D+00 + MO Center= 7.7D-17, -8.7D-17, 3.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.898665 1 As dyy 18 -0.812546 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-1.827443D+00 + MO Center= -7.7D-17, -1.3D-17, -4.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.972791 1 As dzz 18 -0.560674 1 As dxx + 21 -0.412117 1 As dyy 20 0.258490 1 As dxz + 19 0.180720 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.827443D+00 + MO Center= 9.1D-17, 8.2D-18, -3.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.583465 1 As dxz 19 -0.647472 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.827443D+00 + MO Center= -5.8D-18, 8.6D-17, 2.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.581103 1 As dxy 20 0.620455 1 As dxz + 23 -0.150999 1 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.269977D-01 + MO Center= -3.7D-16, -9.9D-16, -7.5D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.622941 1 As s 5 0.492978 1 As s + 3 -0.426833 1 As s + + Vector 16 Occ=0.000000D+00 E=-7.581036D-02 + MO Center= -5.8D-16, -7.5D-16, -1.2D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.647945 1 As pz 17 -0.468373 1 As pz + 11 -0.272879 1 As pz + + Vector 17 Occ=0.000000D+00 E=-7.581036D-02 + MO Center= 5.6D-17, 2.3D-16, 5.2D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.645254 1 As px 15 -0.466428 1 As px + 9 -0.271746 1 As px + + Vector 18 Occ=0.000000D+00 E=-7.581036D-02 + MO Center= -1.3D-15, 1.0D-15, -5.6D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.656361 1 As py 16 -0.474457 1 As py + 10 -0.276423 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.438019D-01 + MO Center= -1.2D-14, -1.2D-14, -4.1D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.178790 1 As s 4 -1.731451 1 As s + 24 -0.626112 1 As dxx 27 -0.626112 1 As dyy + 29 -0.626112 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.592418D-01 + MO Center= 8.8D-15, 1.3D-14, -2.3D-16, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.030952 1 As py 16 1.029039 1 As py + 12 0.672554 1 As px 15 0.671306 1 As px + 10 -0.294195 1 As py 9 -0.191922 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.592418D-01 + MO Center= -1.5D-14, 1.0D-14, 1.5D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.796911 1 As px 15 0.795432 1 As px + 14 -0.772819 1 As pz 17 -0.771386 1 As pz + 13 -0.532110 1 As py 16 -0.531123 1 As py + 9 -0.227408 1 As px 11 0.220534 1 As pz + 10 0.151844 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.592418D-01 + MO Center= 1.8D-14, -1.1D-14, 2.6D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.958092 1 As pz 17 0.956315 1 As pz + 12 0.654264 1 As px 15 0.653050 1 As px + 13 -0.411649 1 As py 16 -0.410885 1 As py + 11 -0.273404 1 As pz 9 -0.186702 1 As px + + Vector 23 Occ=0.000000D+00 E= 5.010748D-01 + MO Center= 8.8D-16, -3.4D-16, 5.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.018048 1 As dzz 27 -0.519232 1 As dyy + 24 -0.498816 1 As dxx 23 -0.238817 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 5.010748D-01 + MO Center= 5.0D-16, 1.4D-16, -7.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.339235 1 As dxy 26 1.088146 1 As dxz + 19 -0.314162 1 As dxy 20 -0.255261 1 As dxz + 28 -0.228519 1 As dyz 24 -0.170467 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 5.010748D-01 + MO Center= 4.1D-16, -1.4D-16, 9.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.347051 1 As dxz 25 -1.075068 1 As dxy + 28 0.341240 1 As dyz 20 -0.315996 1 As dxz + 19 0.252193 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 5.010748D-01 + MO Center= -1.7D-16, 2.8D-16, 8.5D-19, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.872377 1 As dxx 27 -0.859305 1 As dyy + 26 0.337293 1 As dxz 18 -0.204645 1 As dxx + 21 0.201579 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 5.010748D-01 + MO Center= 1.4D-16, 3.3D-16, 7.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.719852 1 As dyz 22 -0.403449 1 As dyz + 25 0.387518 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.274530D+00 + MO Center= -6.4D-17, 9.7D-17, 4.2D-18, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.368291 1 As s 24 -1.809921 1 As dxx + 27 -1.809921 1 As dyy 29 -1.809921 1 As dzz + 4 0.814720 1 As s 3 -0.599654 1 As s + 2 0.183781 1 As s 18 -0.154068 1 As dxx + 21 -0.154068 1 As dyy 23 -0.154068 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 9 8 10 + overlap 1.000 1.000 0.749 0.615 0.841 1.000 0.861 0.932 0.794 0.962 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 14 12 13 15 17 18 16 19 21 + overlap 0.987 0.803 0.906 0.749 1.000 0.878 0.866 0.937 1.000 0.731 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 21 26 23 24 24 25 28 29 + overlap 0.813 0.593 0.899 0.954 0.702 0.703 0.723 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.85E-4 2.86E-4 2.87E-4 4.78E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.42E-2 6.80E-2 6.77E-2 6.77E-2 6.77E-2 6.77E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.70 0.70 0.71 0.71 0.71 0.71 0.12 0.0 0.0 0.0 +dft:xcrho 48 63 72 0.25 0.25 0.27 0.25 0.25 0.26 3.59E-3 0.0 0.0 0.0 +dft:tabcd 46 62 72 0.15 0.16 0.16 0.16 0.16 0.16 2.29E-3 0.0 0.0 0.0 +dft:ebf 48 63 72 4.40E-2 4.57E-2 4.70E-2 4.44E-2 4.60E-2 4.76E-2 6.61E-4 0.0 0.0 0.0 +dft:excf 46 62 72 6.00E-2 6.20E-2 6.70E-2 6.19E-2 6.43E-2 6.64E-2 9.22E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 1.77E-3 1.77E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.55E-5 4.70E-5 4.94E-5 8.23E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.75E-3 2.00E-3 1.57E-3 1.57E-3 1.57E-3 1.31E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 4.94E-3 4.94E-3 4.94E-3 8.23E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.70 0.70 0.71 0.71 0.71 0.71 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 8.00E-3 8.00E-3 8.00E-3 3.87E-3 3.95E-3 4.00E-3 4.39E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 7.00E-3 1.00E-2 9.85E-3 9.87E-3 9.87E-3 9.87E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.78 0.79 0.79 0.80 0.80 0.80 0.80 0.0 0.0 0.0 +dft:total 1 1 1 0.79 0.80 0.81 0.82 0.82 0.82 0.82 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 8.00D-05s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.051510 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F T F 0.000000 1.431690 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 T T F F F 1.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.052 local + OPTX Exchange Functional 1.432 non-local + OPTC Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 63.6 + Time prior to 1st pass: 63.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.4858558442 -2.24D+03 2.10D-02 9.60D-02 63.7 + 6.66D-03 8.02D-02 + d= 0,ls=0.0,diis 2 -2235.5043582606 -1.85D-02 8.24D-03 5.03D-03 63.8 + 5.13D-03 2.48D-03 + d= 0,ls=0.0,diis 3 -2235.5069550384 -2.60D-03 2.46D-03 1.65D-03 63.9 + 1.44D-03 1.14D-03 + d= 0,ls=0.0,diis 4 -2235.5078162049 -8.61D-04 1.76D-04 2.98D-06 64.0 + 1.09D-04 1.16D-06 + d= 0,ls=0.0,diis 5 -2235.5078188470 -2.64D-06 4.93D-06 5.30D-09 64.1 + 5.25D-06 3.56D-09 + d= 0,ls=0.0,diis 6 -2235.5078188508 -3.79D-09 1.32D-07 3.50D-12 64.2 + 7.87D-08 2.76D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.507818850750 + One electron energy = -3111.803054446657 + Coulomb energy = 959.329545284278 + Exchange-Corr. energy = -83.034309688371 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000009927 + + Total iterative time = 0.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.777192D+01 + MO Center= -1.9D-17, -2.3D-17, -4.2D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.867491 1 As px 7 0.341778 1 As py + 8 0.342044 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.828254D+00 + MO Center= 8.8D-16, 1.7D-16, 2.2D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.132944 1 As s 2 -0.488374 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.929353D+00 + MO Center= -2.8D-16, 5.3D-17, 2.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.987259 1 As px 6 0.394230 1 As px + 10 -0.375698 1 As py 11 -0.244748 1 As pz + 7 -0.150023 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.929353D+00 + MO Center= 1.5D-16, 5.1D-16, 1.7D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.861172 1 As py 11 -0.636590 1 As pz + 7 0.343882 1 As py 8 -0.254202 1 As pz + 9 0.169901 1 As px + + Vector 9 Occ=1.000000D+00 E=-4.929353D+00 + MO Center= -1.4D-16, -6.2D-16, -1.1D-15, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.842960 1 As pz 10 0.541262 1 As py + 9 0.414951 1 As px 8 0.336609 1 As pz + 7 0.216136 1 As py 6 0.165697 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.580405D+00 + MO Center= -3.2D-16, -6.9D-17, 9.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.901097 1 As dxx 19 -0.669641 1 As dxy + 21 -0.491923 1 As dyy 23 -0.409174 1 As dzz + 22 -0.210016 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-1.580405D+00 + MO Center= 3.7D-17, -6.6D-17, 8.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.248821 1 As dxz 22 1.090085 1 As dyz + 21 -0.237558 1 As dyy 23 0.194922 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-1.580405D+00 + MO Center= -3.1D-16, 9.2D-18, -3.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.389367 1 As dxy 20 -0.568631 1 As dxz + 22 0.412235 1 As dyz 18 0.389450 1 As dxx + 21 -0.323947 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-1.580405D+00 + MO Center= -7.6D-17, 1.3D-16, -3.6D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.178699 1 As dyz 20 -0.683686 1 As dxz + 19 -0.479702 1 As dxy 23 -0.475984 1 As dzz + 21 0.449459 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-1.580405D+00 + MO Center= -2.3D-16, -6.9D-16, -2.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.764837 1 As dxz 23 -0.738607 1 As dzz + 21 0.613541 1 As dyy 19 0.575725 1 As dxy + 22 -0.392130 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-5.348875D-01 + MO Center= 9.7D-15, -9.1D-15, -5.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.651414 1 As s 3 -0.410064 1 As s + 5 0.405319 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.093842D-01 + MO Center= 3.3D-15, -5.4D-15, 2.9D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.819352 1 As pz 11 -0.321539 1 As pz + 17 -0.286376 1 As pz 13 0.151063 1 As py + + Vector 17 Occ=1.000000D+00 E=-2.093842D-01 + MO Center= -1.4D-14, 2.7D-15, -2.0D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.796327 1 As px 9 -0.312503 1 As px + 15 -0.278329 1 As px 13 -0.251910 1 As py + + Vector 18 Occ=1.000000D+00 E=-2.093842D-01 + MO Center= 4.8D-15, 3.2D-15, -6.7D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.781955 1 As py 10 -0.306863 1 As py + 16 -0.273305 1 As py 12 0.244991 1 As px + 14 -0.162044 1 As pz + + Vector 19 Occ=0.000000D+00 E= 1.692273D-01 + MO Center= 8.8D-13, -2.7D-14, -9.3D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.285013 1 As px 12 1.119660 1 As px + 9 -0.306606 1 As px + + Vector 20 Occ=0.000000D+00 E= 1.692273D-01 + MO Center= -2.3D-14, -1.7D-13, -1.7D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.279001 1 As pz 14 1.114421 1 As pz + 11 -0.305172 1 As pz + + Vector 21 Occ=0.000000D+00 E= 1.692273D-01 + MO Center= -6.1D-14, -1.9D-12, 2.0D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.278447 1 As py 13 1.113939 1 As py + 10 -0.305040 1 As py + + Vector 22 Occ=0.000000D+00 E= 1.710518D-01 + MO Center= -7.9D-13, 2.1D-12, 1.5D-12, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.057993 1 As s 4 -1.752862 1 As s + 24 -0.556875 1 As dxx 27 -0.556875 1 As dyy + 29 -0.556875 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 3.339855D-01 + MO Center= -1.1D-15, 8.2D-16, 6.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.971710 1 As dxx 29 -0.499263 1 As dzz + 25 -0.490924 1 As dxy 27 -0.472447 1 As dyy + 18 -0.237834 1 As dxx 28 0.165993 1 As dyz + 26 0.161039 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 3.339855D-01 + MO Center= -1.7D-15, -4.1D-16, -4.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.381226 1 As dxy 26 -0.801087 1 As dxz + 29 -0.400531 1 As dzz 19 -0.338066 1 As dxy + 28 0.291521 1 As dyz 24 0.255239 1 As dxx + 20 0.196072 1 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.339855D-01 + MO Center= -3.1D-17, 1.0D-15, 1.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.215050 1 As dxz 25 0.966526 1 As dxy + 27 -0.464167 1 As dyy 29 0.363442 1 As dzz + 20 -0.297393 1 As dxz 19 -0.236565 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 3.339855D-01 + MO Center= -2.2D-15, 2.0D-15, 6.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.169901 1 As dyz 26 -0.670604 1 As dxz + 29 0.588205 1 As dzz 27 -0.541487 1 As dyy + 22 -0.286342 1 As dyz 20 0.164136 1 As dxz + 25 -0.163534 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.339855D-01 + MO Center= -5.3D-17, 6.2D-15, 5.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.282454 1 As dyz 26 0.730851 1 As dxz + 27 0.538191 1 As dyy 29 -0.393523 1 As dzz + 22 -0.313890 1 As dyz 20 -0.178881 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.125497D+00 + MO Center= 1.4D-15, -3.7D-16, -2.8D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.483328 1 As s 24 -1.828045 1 As dxx + 27 -1.828045 1 As dyy 29 -1.828045 1 As dzz + 4 0.747970 1 As s 3 -0.630340 1 As s + 2 0.178578 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.776740D+01 + MO Center= -4.4D-17, 2.8D-16, -1.1D-16, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.820105 1 As py 8 -0.485708 1 As pz + 6 -0.279044 1 As px + + Vector 6 Occ=1.000000D+00 E=-6.824427D+00 + MO Center= -5.8D-17, -1.8D-15, -5.7D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.132217 1 As s 2 -0.488623 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.924622D+00 + MO Center= 3.3D-16, 1.0D-15, 2.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.055579 1 As py 7 0.421457 1 As py + 11 0.248676 1 As pz + + Vector 8 Occ=1.000000D+00 E=-4.924622D+00 + MO Center= -5.7D-17, -2.2D-16, -4.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.054810 1 As px 6 0.421150 1 As px + 11 -0.252658 1 As pz + + Vector 9 Occ=1.000000D+00 E=-4.924622D+00 + MO Center= 1.7D-16, 6.8D-18, 3.6D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.025424 1 As pz 8 0.409417 1 As pz + 9 0.251919 1 As px 10 -0.249425 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.570899D+00 + MO Center= 1.3D-16, 2.8D-16, 4.9D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.831837 1 As dxx 21 -0.831733 1 As dyy + 19 -0.434167 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-1.570899D+00 + MO Center= 3.0D-17, 1.8D-17, 1.4D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.294497 1 As dxz 23 -0.599165 1 As dzz + 19 0.434291 1 As dxy 18 0.362423 1 As dxx + 21 0.236742 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.570899D+00 + MO Center= -3.1D-16, 3.9D-16, -4.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.005016 1 As dxz 23 0.733198 1 As dzz + 22 -0.577561 1 As dyz 21 -0.369808 1 As dyy + 18 -0.363390 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-1.570899D+00 + MO Center= 3.7D-17, -6.7D-18, 1.7D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.616568 1 As dyz 20 0.341046 1 As dxz + 23 0.267230 1 As dzz 21 -0.163185 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-1.570899D+00 + MO Center= -8.7D-17, 3.5D-16, -1.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.602956 1 As dxy 20 -0.393472 1 As dxz + 21 -0.272968 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-4.294496D-01 + MO Center= 2.1D-14, -1.1D-14, -5.1D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.636725 1 As s 5 0.532445 1 As s + 3 -0.439298 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.098388D-01 + MO Center= 5.4D-15, -1.4D-15, -1.2D-14, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.617038 1 As pz 17 -0.349779 1 As pz + 12 0.318826 1 As px 11 -0.251684 1 As pz + 13 -0.212003 1 As py 15 -0.180732 1 As px + + Vector 17 Occ=0.000000D+00 E=-1.098388D-01 + MO Center= 1.3D-14, -4.5D-15, -5.5D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.659942 1 As py 16 -0.374100 1 As py + 12 0.293552 1 As px 10 -0.269184 1 As py + 15 -0.166405 1 As px + + Vector 18 Occ=0.000000D+00 E=-1.098388D-01 + MO Center= -1.6D-14, 9.7D-15, 1.4D-14, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.582673 1 As px 14 -0.375447 1 As pz + 15 -0.330299 1 As px 9 -0.237667 1 As px + 13 -0.216477 1 As py 17 0.212829 1 As pz + 11 0.153141 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.085815D-01 + MO Center= 3.3D-12, -4.1D-12, -1.8D-12, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.141006 1 As s 4 -1.737121 1 As s + 24 -0.605627 1 As dxx 27 -0.605627 1 As dyy + 29 -0.605627 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.094983D-01 + MO Center= 2.3D-13, 4.9D-16, 7.1D-13, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.192329 1 As pz 14 1.136509 1 As pz + 15 0.383727 1 As px 12 0.365762 1 As px + 11 -0.319130 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.094983D-01 + MO Center= -2.0D-12, -6.8D-13, 6.4D-13, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.132664 1 As px 12 1.079637 1 As px + 16 0.391053 1 As py 13 0.372746 1 As py + 17 -0.364751 1 As pz 14 -0.347675 1 As pz + 9 -0.303161 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.094983D-01 + MO Center= -1.5D-12, 4.8D-12, 4.8D-13, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.189946 1 As py 13 1.134237 1 As py + 15 -0.372451 1 As px 12 -0.355015 1 As px + 10 -0.318492 1 As py + + Vector 23 Occ=0.000000D+00 E= 4.530996D-01 + MO Center= -1.2D-14, 5.6D-16, -4.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.943622 1 As dxx 25 0.625257 1 As dxy + 29 -0.544738 1 As dzz 27 -0.398884 1 As dyy + 18 -0.223539 1 As dxx 28 0.210237 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 4.530996D-01 + MO Center= -1.3D-15, -4.8D-16, -2.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.159359 1 As dxy 27 0.734255 1 As dyy + 29 -0.426102 1 As dzz 26 -0.392196 1 As dxz + 24 -0.308153 1 As dxx 19 -0.274646 1 As dxy + 21 -0.173941 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 4.530996D-01 + MO Center= -5.3D-16, 2.0D-15, 4.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.705506 1 As dyz 22 -0.404025 1 As dyz + 26 0.250423 1 As dxz 25 0.191771 1 As dxy + 29 0.184076 1 As dzz 24 -0.162347 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 4.530996D-01 + MO Center= -4.5D-15, 3.7D-15, 2.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.153468 1 As dxy 29 0.644099 1 As dzz + 26 0.559527 1 As dxz 27 -0.467248 1 As dyy + 28 -0.396466 1 As dyz 19 -0.273250 1 As dxy + 24 -0.176851 1 As dxx 23 -0.152584 1 As dzz + + Vector 27 Occ=0.000000D+00 E= 4.530996D-01 + MO Center= -8.1D-15, 4.3D-15, 1.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.611859 1 As dxz 20 -0.381840 1 As dxz + 27 0.355233 1 As dyy 29 -0.340839 1 As dzz + 25 -0.165351 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.193726D+00 + MO Center= 2.4D-16, -5.0D-16, -3.6D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.394449 1 As s 24 -1.813635 1 As dxx + 27 -1.813635 1 As dyy 29 -1.813635 1 As dzz + 4 0.777461 1 As s 3 -0.615443 1 As s + 2 0.178795 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 9 9 10 + overlap 1.000 1.000 0.966 0.956 0.967 1.000 0.929 0.701 0.709 0.885 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 14 12 11 15 16 18 17 21 20 + overlap 0.802 0.908 0.824 0.850 1.000 0.809 0.858 0.945 0.893 0.947 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 23 24 26 25 25 28 29 + overlap 0.922 1.000 0.796 0.737 0.845 0.656 0.711 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.92E-4 2.94E-4 2.96E-4 4.93E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.40E-2 6.57E-2 6.80E-2 6.79E-2 6.79E-2 6.79E-2 6.79E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.58 0.59 0.59 0.59 0.59 0.59 9.86E-2 0.0 0.0 0.0 +dft:xcrho 54 63 66 0.10 0.11 0.11 0.10 0.11 0.11 1.65E-3 0.0 0.0 0.0 +dft:tabcd 54 63 66 0.14 0.16 0.16 0.15 0.16 0.16 2.45E-3 0.0 0.0 0.0 +dft:ebf 54 63 66 4.00E-2 4.25E-2 4.40E-2 4.52E-2 4.63E-2 4.83E-2 7.31E-4 0.0 0.0 0.0 +dft:excf 54 63 66 8.80E-2 9.72E-2 0.11 9.19E-2 9.70E-2 0.10 1.55E-3 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 1.76E-3 1.77E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.72E-5 4.86E-5 5.10E-5 8.50E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.25E-3 6.00E-3 4.83E-3 4.83E-3 4.83E-3 8.05E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.58 0.59 0.59 0.59 0.59 0.59 9.87E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.75E-3 2.00E-3 3.68E-3 3.76E-3 3.80E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.75E-3 1.00E-2 9.94E-3 9.96E-3 9.97E-3 9.97E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.67 0.67 0.67 0.68 0.68 0.68 0.68 0.0 0.0 0.0 +dft:total 1 1 1 0.68 0.68 0.69 0.70 0.70 0.70 0.70 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F T 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 64.3 + Time prior to 1st pass: 64.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.0034056155 -2.24D+03 2.01D-02 9.35D-02 64.4 + 7.11D-03 7.80D-02 + d= 0,ls=0.0,diis 2 -2235.0226418263 -1.92D-02 8.03D-03 3.89D-03 64.5 + 4.14D-03 1.64D-03 + d= 0,ls=0.0,diis 3 -2235.0250088611 -2.37D-03 2.33D-03 1.32D-03 64.6 + 1.16D-03 8.44D-04 + d= 0,ls=0.0,diis 4 -2235.0257226663 -7.14D-04 1.31D-04 2.62D-06 64.7 + 6.93D-05 2.05D-06 + d= 0,ls=0.0,diis 5 -2235.0257242840 -1.62D-06 2.54D-06 1.12D-09 64.8 + 2.91D-06 6.81D-10 + d= 0,ls=0.0,diis 6 -2235.0257242849 -9.08D-10 4.77D-08 3.52D-13 64.9 + 2.03D-08 9.11D-14 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.025724284938 + One electron energy = -3111.047871895862 + Coulomb energy = 958.531981697158 + Exchange-Corr. energy = -82.509834086234 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000010662 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.768733D+01 + MO Center= 3.5D-17, 4.7D-17, -4.5D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.650995 1 As pz 7 -0.548871 1 As py + 6 -0.510939 1 As px + + Vector 6 Occ=1.000000D+00 E=-6.806305D+00 + MO Center= -1.5D-16, 1.3D-17, -4.7D-18, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.131635 1 As s 2 -0.488128 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.909210D+00 + MO Center= -1.4D-17, -1.9D-16, 4.1D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.913285 1 As py 11 -0.477335 1 As pz + 7 0.364965 1 As py 9 -0.334482 1 As px + 8 -0.190752 1 As pz + + Vector 8 Occ=1.000000D+00 E=-4.909210D+00 + MO Center= 7.1D-17, -3.8D-17, 1.3D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.811532 1 As pz 9 -0.697709 1 As px + 8 0.324303 1 As pz 6 -0.278817 1 As px + 10 0.168623 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.909210D+00 + MO Center= 1.3D-16, 7.3D-17, 1.8D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.758380 1 As px 10 0.557936 1 As py + 11 0.536082 1 As pz 6 0.303062 1 As px + 7 0.222962 1 As py 8 0.214228 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.562896D+00 + MO Center= 3.5D-17, 1.2D-16, -2.7D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.388565 1 As dyz 19 -0.502830 1 As dxy + 18 -0.491897 1 As dxx 21 0.336450 1 As dyy + 23 0.155447 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.562896D+00 + MO Center= 9.5D-17, 1.3D-16, -1.3D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.843780 1 As dxx 22 0.847472 1 As dyz + 23 -0.432201 1 As dzz 21 -0.411579 1 As dyy + 20 0.259871 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.562896D+00 + MO Center= 3.1D-17, -3.7D-17, -1.5D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.821024 1 As dyy 23 -0.818980 1 As dzz + 20 0.397619 1 As dxz 19 0.281927 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.562896D+00 + MO Center= 5.7D-17, -7.7D-17, 8.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.317036 1 As dxz 19 -1.005863 1 As dxy + 22 -0.392659 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.562896D+00 + MO Center= 1.4D-17, 5.3D-17, 3.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.256176 1 As dxy 20 0.989637 1 As dxz + 22 0.355958 1 As dyz 23 0.291819 1 As dzz + 18 -0.151411 1 As dxx + + Vector 15 Occ=1.000000D+00 E=-5.446475D-01 + MO Center= -7.3D-16, 4.6D-16, 1.3D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.652099 1 As s 5 0.420862 1 As s + 3 -0.416158 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.185672D-01 + MO Center= 8.3D-17, -8.4D-16, -8.7D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.712874 1 As pz 13 0.401220 1 As py + 11 -0.282113 1 As pz 17 -0.261142 1 As pz + 10 -0.158779 1 As py + + Vector 17 Occ=1.000000D+00 E=-2.185672D-01 + MO Center= -1.3D-16, 3.1D-17, 6.8D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.725697 1 As px 13 0.382033 1 As py + 9 -0.287187 1 As px 15 -0.265839 1 As px + 10 -0.151186 1 As py + + Vector 18 Occ=1.000000D+00 E=-2.185672D-01 + MO Center= -3.3D-16, 1.2D-15, 1.3D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.612659 1 As py 14 -0.405458 1 As pz + 12 -0.377533 1 As px 10 -0.242454 1 As py + 16 -0.224431 1 As py 11 0.160456 1 As pz + + Vector 19 Occ=0.000000D+00 E= 1.510635D-01 + MO Center= 4.4D-15, 4.6D-14, 2.3D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.070204 1 As s 4 -1.749928 1 As s + 24 -0.563607 1 As dxx 27 -0.563607 1 As dyy + 29 -0.563607 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.558229D-01 + MO Center= -6.7D-14, 3.3D-14, -3.5D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.048323 1 As px 12 0.920796 1 As px + 17 0.535950 1 As pz 16 -0.510467 1 As py + 14 0.470752 1 As pz 13 -0.448369 1 As py + 9 -0.253923 1 As px + + Vector 21 Occ=0.000000D+00 E= 1.558229D-01 + MO Center= 8.6D-14, 5.6D-14, -1.2D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.957581 1 As pz 14 0.841093 1 As pz + 15 -0.716277 1 As px 12 -0.629143 1 As px + 16 -0.465602 1 As py 13 -0.408962 1 As py + 11 -0.231944 1 As pz 9 0.173496 1 As px + + Vector 22 Occ=0.000000D+00 E= 1.558229D-01 + MO Center= -2.3D-14, -1.3D-13, -8.3D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.081406 1 As py 13 0.949854 1 As py + 17 0.665279 1 As pz 14 0.584349 1 As pz + 10 -0.261936 1 As py 15 0.186455 1 As px + 12 0.163773 1 As px 11 -0.161143 1 As pz + + Vector 23 Occ=0.000000D+00 E= 3.290378D-01 + MO Center= 6.9D-16, -3.7D-16, -8.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.968037 1 As dzz 24 -0.664695 1 As dxx + 27 -0.303342 1 As dyy 28 0.301846 1 As dyz + 23 -0.240591 1 As dzz 25 0.220963 1 As dxy + 26 -0.212295 1 As dxz 18 0.165200 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.290378D-01 + MO Center= -1.1D-16, 2.9D-16, -4.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 -1.129539 1 As dxz 25 1.037023 1 As dxy + 28 0.770196 1 As dyz 20 0.280730 1 As dxz + 19 -0.257737 1 As dxy 29 -0.215832 1 As dzz + 24 0.211166 1 As dxx 22 -0.191421 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 3.290378D-01 + MO Center= 8.5D-17, -2.2D-16, -9.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.972647 1 As dyy 24 -0.736828 1 As dxx + 21 -0.241737 1 As dyy 29 -0.235819 1 As dzz + 18 0.183128 1 As dxx 28 0.173453 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.290378D-01 + MO Center= 4.7D-17, -4.4D-16, -5.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.326277 1 As dxz 25 1.067777 1 As dxy + 28 0.460404 1 As dyz 20 -0.329627 1 As dxz + 19 -0.265380 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.290378D-01 + MO Center= -7.1D-17, -9.1D-17, -2.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.483408 1 As dyz 25 -0.924772 1 As dxy + 22 -0.368679 1 As dyz 19 0.229838 1 As dxy + 26 0.215776 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.113124D+00 + MO Center= -4.1D-17, -8.2D-17, -3.5D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.470745 1 As s 24 -1.825903 1 As dxx + 27 -1.825903 1 As dyy 29 -1.825903 1 As dzz + 4 0.750894 1 As s 3 -0.631332 1 As s + 2 0.179012 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.768335D+01 + MO Center= -8.5D-18, -8.1D-18, -3.1D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.946574 1 As pz 7 0.300179 1 As py + + Vector 6 Occ=1.000000D+00 E=-6.800528D+00 + MO Center= -1.2D-16, 1.3D-16, -2.9D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.131581 1 As s 2 -0.488315 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.902583D+00 + MO Center= 5.3D-17, 7.1D-17, 2.0D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.859622 1 As px 11 0.611038 1 As pz + 6 0.343481 1 As px 10 -0.250490 1 As py + 8 0.244153 1 As pz + + Vector 8 Occ=1.000000D+00 E=-4.902583D+00 + MO Center= 5.4D-17, -6.4D-16, -2.4D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.834985 1 As py 9 0.545307 1 As px + 11 -0.424856 1 As pz 7 0.333636 1 As py + 6 0.217889 1 As px 8 -0.169760 1 As pz + + Vector 9 Occ=1.000000D+00 E=-4.902583D+00 + MO Center= -6.1D-17, 1.7D-16, -2.0D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.788158 1 As pz 10 0.644296 1 As py + 9 -0.372495 1 As px 8 0.314925 1 As pz + 7 0.257443 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.552555D+00 + MO Center= 1.4D-16, 2.5D-17, 2.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.984178 1 As dxx 23 -0.592980 1 As dzz + 21 -0.391198 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.552555D+00 + MO Center= -1.9D-17, -3.1D-17, 3.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.908762 1 As dyy 23 -0.793420 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-1.552555D+00 + MO Center= -1.3D-17, -5.4D-17, -1.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.633170 1 As dyz 19 0.429029 1 As dxy + 20 0.300714 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.552555D+00 + MO Center= 3.8D-17, -3.3D-17, -1.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.519915 1 As dxz 19 0.657682 1 As dxy + 22 -0.449728 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.552555D+00 + MO Center= -6.0D-17, -2.1D-17, 1.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.526789 1 As dxy 20 -0.739362 1 As dxz + 22 -0.262410 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-4.598793D-01 + MO Center= -5.2D-16, 5.7D-16, 1.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.652750 1 As s 5 0.487027 1 As s + 3 -0.437742 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.336692D-01 + MO Center= -3.1D-16, 2.3D-16, 5.4D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.572254 1 As py 12 -0.395866 1 As px + 14 -0.351583 1 As pz 16 -0.260120 1 As py + 10 -0.229654 1 As py 15 0.179942 1 As px + 17 0.159813 1 As pz 9 0.158867 1 As px + + Vector 17 Occ=0.000000D+00 E=-1.336692D-01 + MO Center= 4.5D-16, -5.6D-16, -6.9D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.689732 1 As pz 17 -0.313520 1 As pz + 12 -0.282989 1 As px 11 -0.276800 1 As pz + 13 0.227997 1 As py + + Vector 18 Occ=0.000000D+00 E=-1.336692D-01 + MO Center= 3.3D-16, 5.1D-16, 7.6D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.609100 1 As px 13 0.477847 1 As py + 15 -0.276869 1 As px 9 -0.244441 1 As px + 16 -0.217207 1 As py 10 -0.191767 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.049330D-01 + MO Center= 6.4D-14, -3.1D-15, 1.5D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.090267 1 As s 4 -1.744795 1 As s + 24 -0.575634 1 As dxx 27 -0.575634 1 As dyy + 29 -0.575634 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.091582D-01 + MO Center= -2.7D-14, -3.9D-14, -1.5D-13, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.210511 1 As pz 14 1.105456 1 As pz + 16 0.317582 1 As py 11 -0.307891 1 As pz + 13 0.290020 1 As py 15 0.215818 1 As px + 12 0.197088 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.091582D-01 + MO Center= 8.6D-15, 1.5D-14, -5.5D-15, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.053720 1 As py 13 0.962272 1 As py + 15 0.596576 1 As px 12 0.544802 1 As px + 17 -0.382809 1 As pz 14 -0.349586 1 As pz + 10 -0.268012 1 As py 9 -0.151738 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.091582D-01 + MO Center= -4.5D-14, 2.6D-14, 1.2D-15, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.100132 1 As px 12 1.004657 1 As px + 16 -0.633709 1 As py 13 -0.578713 1 As py + 9 -0.279817 1 As px 10 0.161183 1 As py + + Vector 23 Occ=0.000000D+00 E= 4.243279D-01 + MO Center= 3.8D-16, 8.7D-17, -7.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.704005 1 As dxz 20 -0.412566 1 As dxz + 25 -0.269262 1 As dxy 27 0.219697 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 4.243279D-01 + MO Center= -1.4D-16, -1.5D-17, -7.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.926099 1 As dxx 29 -0.833771 1 As dzz + 18 -0.224223 1 As dxx 23 0.201869 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 4.243279D-01 + MO Center= 2.6D-16, -1.0D-16, -1.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.610663 1 As dxy 19 -0.389966 1 As dxy + 26 0.376542 1 As dxz 27 -0.342205 1 As dyy + 28 -0.202830 1 As dyz 29 0.174591 1 As dzz + 24 0.167613 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 4.243279D-01 + MO Center= -3.4D-17, 2.3D-16, -3.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.983589 1 As dyz 27 -0.788783 1 As dyy + 29 0.454079 1 As dzz 25 -0.446074 1 As dxy + 24 0.334704 1 As dxx 26 0.285142 1 As dxz + 22 -0.238142 1 As dyz 21 0.190976 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 4.243279D-01 + MO Center= -2.5D-16, -9.6D-17, -7.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.452802 1 As dyz 25 0.509010 1 As dxy + 27 0.496756 1 As dyy 22 -0.351746 1 As dyz + 29 -0.313677 1 As dzz 24 -0.183079 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.176355D+00 + MO Center= -1.9D-16, 2.7D-16, -2.3D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.445288 1 As s 24 -1.822427 1 As dxx + 27 -1.822427 1 As dyy 29 -1.822427 1 As dzz + 4 0.749942 1 As s 3 -0.624600 1 As s + 2 0.177232 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 9 7 12 + overlap 1.000 1.000 0.781 0.649 0.866 1.000 0.688 0.858 0.715 0.679 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 14 13 15 17 18 16 19 22 + overlap 0.834 0.937 0.818 0.726 1.000 0.955 0.955 0.997 1.000 0.896 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 20 24 23 26 25 26 28 29 + overlap 0.788 0.729 0.901 0.724 0.673 0.697 0.641 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 5.00E-4 1.00E-3 2.91E-4 2.93E-4 2.94E-4 4.90E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.40E-2 6.50E-2 6.60E-2 6.79E-2 6.79E-2 6.79E-2 6.79E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.52 0.53 0.54 0.54 0.54 0.54 9.00E-2 0.0 0.0 0.0 +dft:xcrho 54 63 66 0.11 0.11 0.11 0.11 0.11 0.12 1.75E-3 0.0 0.0 0.0 +dft:tabcd 54 63 66 0.15 0.15 0.16 0.15 0.15 0.16 2.38E-3 0.0 0.0 0.0 +dft:ebf 54 63 66 4.10E-2 4.42E-2 4.90E-2 4.55E-2 4.64E-2 4.80E-2 7.27E-4 0.0 0.0 0.0 +dft:excf 54 63 66 4.40E-2 4.57E-2 4.70E-2 4.34E-2 4.55E-2 4.76E-2 7.21E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 1.79E-3 1.80E-3 1.80E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.53E-5 4.79E-5 5.25E-5 8.74E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.00E-3 3.00E-3 1.47E-3 1.47E-3 1.47E-3 1.23E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.00E-3 5.00E-3 4.81E-3 4.81E-3 4.82E-3 8.03E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.52 0.53 0.54 0.54 0.54 0.54 9.01E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.00E-3 3.00E-3 3.69E-3 3.78E-3 3.81E-3 4.19E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.75E-3 1.00E-2 1.00E-2 1.00E-2 1.01E-2 1.01E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.61 0.62 0.62 0.63 0.63 0.63 0.63 0.0 0.0 0.0 +dft:total 1 1 1 0.62 0.63 0.64 0.65 0.65 0.65 0.65 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s + + + Task times cpu: 0.6s wall: 0.7s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F T T F 0.000000 1.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 64.9 + Time prior to 1st pass: 64.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.1648177583 -2.24D+03 2.00D-02 8.34D-02 65.0 + 6.92D-03 6.78D-02 + d= 0,ls=0.0,diis 2 -2235.1840968300 -1.93D-02 7.60D-03 3.65D-03 65.1 + 4.19D-03 1.56D-03 + d= 0,ls=0.0,diis 3 -2235.1863157548 -2.22D-03 2.19D-03 1.19D-03 65.2 + 1.14D-03 7.79D-04 + d= 0,ls=0.0,diis 4 -2235.1869524995 -6.37D-04 1.23D-04 2.19D-06 65.3 + 7.14D-05 1.62D-06 + d= 0,ls=0.0,diis 5 -2235.1869538932 -1.39D-06 2.99D-06 1.81D-09 65.4 + 2.95D-06 1.04D-09 + d= 0,ls=0.0,diis 6 -2235.1869538945 -1.30D-09 2.96D-08 3.75D-13 65.5 + 2.21D-08 3.08D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.186953894548 + One electron energy = -3111.089874058071 + Coulomb energy = 958.576940336192 + Exchange-Corr. energy = -82.674020172670 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000010536 + + Total iterative time = 0.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.768114D+01 + MO Center= 6.3D-18, 3.5D-18, 3.1D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.961214 1 As pz 6 0.231607 1 As px + + Vector 6 Occ=1.000000D+00 E=-6.807842D+00 + MO Center= 4.3D-18, 9.4D-17, -6.5D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.132264 1 As s 2 -0.488098 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.908253D+00 + MO Center= 5.6D-17, -1.3D-16, -1.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.039216 1 As py 7 0.415277 1 As py + 11 -0.302493 1 As pz + + Vector 8 Occ=1.000000D+00 E=-4.908253D+00 + MO Center= -9.0D-17, 3.2D-17, -6.0D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.826876 1 As px 11 -0.660487 1 As pz + 6 0.330425 1 As px 8 -0.263935 1 As pz + 10 -0.232521 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.908253D+00 + MO Center= 6.7D-18, -1.0D-17, 1.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.803920 1 As pz 9 0.698390 1 As px + 8 0.321251 1 As pz 6 0.279081 1 As px + 10 0.199992 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.560161D+00 + MO Center= -7.2D-17, -2.4D-17, -8.0D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.952049 1 As dxx 21 -0.706730 1 As dyy + 23 -0.245318 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.560161D+00 + MO Center= 3.9D-17, 3.2D-17, -8.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.956033 1 As dzz 21 -0.686307 1 As dyy + 18 -0.269725 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-1.560161D+00 + MO Center= -1.3D-16, -3.5D-17, 1.7D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.267567 1 As dyz 19 -1.011022 1 As dxy + 20 -0.535192 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.560161D+00 + MO Center= -3.9D-17, -4.7D-17, -1.4D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.322865 1 As dxz 22 0.963778 1 As dyz + 19 0.510447 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.560161D+00 + MO Center= -8.8D-17, -6.1D-17, 5.6D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.286647 1 As dxy 20 -0.947002 1 As dxz + 22 0.616766 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-5.432208D-01 + MO Center= 7.3D-16, 9.5D-17, 8.8D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.649466 1 As s 5 0.416365 1 As s + 3 -0.413852 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.177472D-01 + MO Center= 1.9D-15, -7.2D-16, 5.3D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.779923 1 As pz 11 -0.308295 1 As pz + 17 -0.283465 1 As pz 12 0.242004 1 As px + + Vector 17 Occ=1.000000D+00 E=-2.177472D-01 + MO Center= 1.7D-15, 1.4D-15, 1.6D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.621314 1 As px 13 0.537411 1 As py + 9 -0.245599 1 As px 15 -0.225818 1 As px + 10 -0.212433 1 As py 16 -0.195323 1 As py + + Vector 18 Occ=1.000000D+00 E=-2.177472D-01 + MO Center= 8.8D-16, -1.4D-16, 7.6D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.614846 1 As py 12 -0.490195 1 As px + 14 0.257995 1 As pz 10 -0.243042 1 As py + 16 -0.223467 1 As py 9 0.193769 1 As px + 15 0.178163 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.550053D-01 + MO Center= -8.6D-15, 4.6D-14, 2.6D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.066242 1 As s 4 -1.751674 1 As s + 24 -0.561643 1 As dxx 27 -0.561643 1 As dyy + 29 -0.561643 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.590522D-01 + MO Center= -2.1D-14, -1.6D-13, -1.4D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.962289 1 As py 13 0.844082 1 As py + 17 0.840063 1 As pz 14 0.736870 1 As pz + 10 -0.232547 1 As py 11 -0.203010 1 As pz + + Vector 21 Occ=0.000000D+00 E= 1.590522D-01 + MO Center= -2.1D-14, 5.3D-15, -2.9D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.232074 1 As px 12 1.080727 1 As px + 16 -0.315268 1 As py 9 -0.297744 1 As px + 13 -0.276540 1 As py 17 0.174594 1 As pz + 14 0.153147 1 As pz + + Vector 22 Occ=0.000000D+00 E= 1.590522D-01 + MO Center= 4.6D-14, 1.1D-13, -1.3D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.954827 1 As pz 14 0.837536 1 As pz + 16 -0.788980 1 As py 13 -0.692062 1 As py + 15 -0.337193 1 As px 12 -0.295773 1 As px + 11 -0.230744 1 As pz 10 0.190665 1 As py + + Vector 23 Occ=0.000000D+00 E= 3.283000D-01 + MO Center= 1.7D-16, -1.4D-16, -1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.188595 1 As dxy 26 0.869979 1 As dxz + 28 0.610261 1 As dyz 27 0.414581 1 As dyy + 24 -0.338836 1 As dxx 19 -0.295326 1 As dxy + 20 -0.216161 1 As dxz 22 -0.151630 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 3.283000D-01 + MO Center= 6.7D-17, -8.9D-17, -6.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.979149 1 As dzz 24 -0.726592 1 As dxx + 27 -0.252557 1 As dyy 23 -0.243286 1 As dzz + 18 0.180534 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 3.283000D-01 + MO Center= 8.8D-17, -2.8D-16, -1.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.403347 1 As dyz 26 -1.030055 1 As dxz + 22 -0.348685 1 As dyz 20 0.255935 1 As dxz + 27 0.161156 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 3.283000D-01 + MO Center= -3.0D-16, 2.4D-16, 3.9D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.286719 1 As dxy 26 -0.988020 1 As dxz + 28 -0.523529 1 As dyz 19 -0.319707 1 As dxy + 27 -0.269283 1 As dyy 20 0.245490 1 As dxz + 24 0.163950 1 As dxx + + Vector 27 Occ=0.000000D+00 E= 3.283000D-01 + MO Center= -2.0D-16, -2.0D-16, -4.9D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.841516 1 As dyy 28 -0.708573 1 As dyz + 24 -0.608435 1 As dxx 26 -0.571394 1 As dxz + 29 -0.233081 1 As dzz 21 -0.209089 1 As dyy + 25 -0.181615 1 As dxy 22 0.176057 1 As dyz + 18 0.151176 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.116311D+00 + MO Center= 3.8D-16, -1.8D-16, -1.6D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.474668 1 As s 24 -1.826491 1 As dxx + 27 -1.826491 1 As dyy 29 -1.826491 1 As dzz + 4 0.750728 1 As s 3 -0.631557 1 As s + 2 0.179073 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.767718D+01 + MO Center= 1.6D-17, 2.3D-17, -1.3D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.967845 1 As py 8 -0.201339 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.802632D+00 + MO Center= -3.4D-17, 1.3D-16, -2.3D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.131946 1 As s 2 -0.488295 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.902225D+00 + MO Center= -1.2D-17, 3.9D-17, 8.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.046426 1 As px 6 0.418110 1 As px + 11 -0.258016 1 As pz + + Vector 8 Occ=1.000000D+00 E=-4.902225D+00 + MO Center= 1.4D-16, 1.8D-17, 3.0D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.843482 1 As pz 10 0.621924 1 As py + 8 0.337022 1 As pz 9 0.277538 1 As px + 7 0.248496 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.902225D+00 + MO Center= -4.2D-17, -1.8D-16, 2.0D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.880222 1 As py 11 -0.630273 1 As pz + 7 0.351701 1 As py 8 -0.251832 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.550333D+00 + MO Center= -1.1D-16, -1.1D-17, 2.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.903186 1 As dxx 21 -0.804356 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.550333D+00 + MO Center= 4.6D-17, -9.7D-17, -1.4D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.970564 1 As dzz 21 -0.565140 1 As dyy + 18 -0.405423 1 As dxx 22 0.270928 1 As dyz + + Vector 12 Occ=1.000000D+00 E=-1.550333D+00 + MO Center= 4.3D-19, -5.4D-18, -1.5D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.396087 1 As dyz 20 -0.940391 1 As dxz + 19 -0.192250 1 As dxy 23 -0.153784 1 As dzz + + Vector 13 Occ=1.000000D+00 E=-1.550333D+00 + MO Center= -9.3D-17, -5.4D-17, -8.9D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.298674 1 As dxz 22 0.947311 1 As dyz + 19 0.602679 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.550333D+00 + MO Center= -1.1D-16, 8.2D-17, -1.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.590006 1 As dxy 20 -0.611103 1 As dxz + 22 -0.165665 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-4.539479D-01 + MO Center= 5.6D-16, -1.1D-16, 5.1D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.649593 1 As s 5 0.495147 1 As s + 3 -0.437220 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.291638D-01 + MO Center= 1.1D-16, -1.1D-16, 8.0D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.722431 1 As pz 17 -0.347019 1 As pz + 11 -0.291229 1 As pz 12 -0.253854 1 As px + + Vector 17 Occ=0.000000D+00 E=-1.291638D-01 + MO Center= 1.3D-15, -7.2D-16, 3.9D-15, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.685442 1 As px 15 -0.329252 1 As px + 9 -0.276318 1 As px 13 -0.258656 1 As py + 14 0.226382 1 As pz + + Vector 18 Occ=0.000000D+00 E=-1.291638D-01 + MO Center= 7.9D-16, 3.6D-15, 5.6D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.720726 1 As py 16 -0.346200 1 As py + 10 -0.290542 1 As py 12 0.231753 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.044940D-01 + MO Center= 2.3D-13, 3.9D-14, 1.5D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.108439 1 As s 4 -1.741232 1 As s + 24 -0.585904 1 As dxx 27 -0.585904 1 As dyy + 29 -0.585904 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.066653D-01 + MO Center= 1.5D-15, -5.2D-14, -6.2D-15, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.256274 1 As py 13 1.159297 1 As py + 10 -0.323775 1 As py 17 0.152975 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.066653D-01 + MO Center= -2.4D-13, 7.6D-15, -1.1D-13, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.146642 1 As px 12 1.058128 1 As px + 17 0.535385 1 As pz 14 0.494056 1 As pz + 9 -0.295520 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.066653D-01 + MO Center= 1.6D-14, 4.6D-15, -3.4D-14, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.136946 1 As pz 14 1.049181 1 As pz + 15 -0.535573 1 As px 12 -0.494230 1 As px + 11 -0.293021 1 As pz 16 -0.152315 1 As py + + Vector 23 Occ=0.000000D+00 E= 4.300734D-01 + MO Center= 3.9D-16, -5.6D-16, -5.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.493601 1 As dxy 28 -0.664781 1 As dyz + 26 0.543696 1 As dxz 19 -0.360995 1 As dxy + 27 -0.222730 1 As dyy 24 0.164774 1 As dxx + 22 0.160674 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 4.300734D-01 + MO Center= -7.7D-16, -4.8D-16, -6.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.988893 1 As dxx 27 -0.538725 1 As dyy + 29 -0.450168 1 As dzz 25 -0.309120 1 As dxy + 18 -0.239010 1 As dxx 28 0.234479 1 As dyz + 26 0.191082 1 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.300734D-01 + MO Center= 2.1D-17, -5.4D-16, 3.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.774912 1 As dzz 27 0.756584 1 As dyy + 26 0.710594 1 As dxz 28 -0.489182 1 As dyz + 25 -0.194654 1 As dxy 23 0.187292 1 As dzz + 21 -0.182862 1 As dyy 20 -0.171746 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 4.300734D-01 + MO Center= -4.5D-16, -5.9D-16, -2.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.307982 1 As dyz 26 1.137957 1 As dxz + 22 -0.316132 1 As dyz 20 -0.275038 1 As dxz + 25 0.205352 1 As dxy 24 -0.157620 1 As dxx + + Vector 27 Occ=0.000000D+00 E= 4.300734D-01 + MO Center= -2.5D-15, -5.0D-16, -4.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.998304 1 As dxz 25 -0.849801 1 As dxy + 28 -0.825584 1 As dyz 29 0.471638 1 As dzz + 27 -0.359241 1 As dyy 20 -0.241284 1 As dxz + 19 0.205392 1 As dxy 22 0.199539 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.179296D+00 + MO Center= 3.0D-16, -8.4D-17, -4.9D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.428448 1 As s 24 -1.819463 1 As dxx + 27 -1.819463 1 As dyy 29 -1.819463 1 As dzz + 4 0.759700 1 As s 3 -0.622347 1 As s + 2 0.177935 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 7 8 10 + overlap 1.000 1.000 0.955 0.990 0.955 1.000 0.939 0.905 0.848 0.989 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 18 17 19 20 + overlap 0.983 0.852 0.998 0.855 1.000 0.799 0.817 0.687 1.000 0.819 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 26 25 27 23 24 28 29 + overlap 0.932 0.852 0.689 0.642 0.733 0.613 0.678 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.88E-4 2.90E-4 2.92E-4 4.86E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.55E-2 6.70E-2 6.78E-2 6.78E-2 6.78E-2 6.78E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.53 0.53 0.54 0.54 0.54 0.54 9.02E-2 0.0 0.0 0.0 +dft:xcrho 48 63 78 0.11 0.11 0.12 0.11 0.11 0.11 1.43E-3 0.0 0.0 0.0 +dft:tabcd 48 63 78 0.15 0.16 0.17 0.15 0.16 0.16 2.08E-3 0.0 0.0 0.0 +dft:ebf 48 63 78 4.20E-2 4.27E-2 4.40E-2 4.54E-2 4.63E-2 4.89E-2 6.27E-4 0.0 0.0 0.0 +dft:excf 48 63 78 4.20E-2 4.42E-2 4.80E-2 4.20E-2 4.45E-2 4.67E-2 5.99E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.50E-3 3.00E-3 1.78E-3 1.78E-3 1.79E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.39E-5 4.64E-5 4.98E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.45E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 1.00E-3 1.00E-3 1.00E-3 4.78E-3 4.78E-3 4.79E-3 7.98E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.53 0.54 0.54 0.54 0.54 0.54 9.03E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 7.50E-4 1.00E-3 3.67E-3 3.75E-3 3.79E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.25E-3 9.00E-3 9.89E-3 9.91E-3 9.91E-3 9.91E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.61 0.62 0.62 0.63 0.63 0.63 0.63 0.0 0.0 0.0 +dft:total 1 1 1 0.62 0.63 0.63 0.65 0.65 0.65 0.65 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 0.6s wall: 0.7s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F T T F 0.000000 1.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 65.6 + Time prior to 1st pass: 65.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.2267552176 -2.24D+03 1.99D-02 7.95D-02 65.7 + 6.80D-03 6.42D-02 + d= 0,ls=0.0,diis 2 -2235.2456350196 -1.89D-02 7.72D-03 3.70D-03 65.8 + 4.37D-03 1.60D-03 + d= 0,ls=0.0,diis 3 -2235.2478711671 -2.24D-03 2.26D-03 1.25D-03 65.9 + 1.20D-03 8.13D-04 + d= 0,ls=0.0,diis 4 -2235.2485531924 -6.82D-04 1.33D-04 2.34D-06 66.0 + 6.95D-05 1.63D-06 + d= 0,ls=0.0,diis 5 -2235.2485547513 -1.56D-06 3.36D-06 2.31D-09 66.0 + 3.95D-06 1.26D-09 + d= 0,ls=0.0,diis 6 -2235.2485547529 -1.61D-09 4.20D-08 5.31D-13 66.1 + 8.61D-08 5.08D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.248554752939 + One electron energy = -3111.064888807332 + Coulomb energy = 958.551620427517 + Exchange-Corr. energy = -82.735286373124 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000010598 + + Total iterative time = 0.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.768017D+01 + MO Center= 2.5D-18, -1.2D-17, 2.6D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.736256 1 As py 8 0.535023 1 As pz + 6 0.397236 1 As px + + Vector 6 Occ=1.000000D+00 E=-6.809824D+00 + MO Center= 1.2D-16, -8.4D-17, 1.4D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.132514 1 As s 2 -0.488085 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.909250D+00 + MO Center= 2.0D-17, -2.1D-17, -4.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.025599 1 As pz 8 0.409830 1 As pz + 10 -0.348916 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.909250D+00 + MO Center= -4.3D-17, -3.3D-17, 3.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.025696 1 As py 7 0.409868 1 As py + 11 0.349202 1 As pz + + Vector 9 Occ=1.000000D+00 E=-4.909250D+00 + MO Center= -1.5D-17, -5.1D-20, -1.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083267 1 As px 6 0.432874 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.560436D+00 + MO Center= -1.4D-16, 4.2D-17, 5.5D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.875302 1 As dxx 21 -0.835850 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.560436D+00 + MO Center= 2.1D-17, 6.3D-17, -4.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.541857 1 As dyz 19 -0.642987 1 As dxy + 20 0.373969 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.560436D+00 + MO Center= 4.5D-17, 1.1D-17, 9.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.799335 1 As dzz 19 -0.678621 1 As dxy + 20 0.547548 1 As dxz 22 -0.502333 1 As dyz + 21 -0.450640 1 As dyy 18 -0.348694 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-1.560436D+00 + MO Center= -2.3D-17, 2.1D-17, 5.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.144458 1 As dxy 20 -0.578808 1 As dxz + 23 0.573270 1 As dzz 22 0.555675 1 As dyz + 18 -0.296404 1 As dxx 21 -0.276866 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-1.560436D+00 + MO Center= 2.5D-17, -6.9D-18, -1.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.469913 1 As dxz 19 0.868749 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-5.433877D-01 + MO Center= 1.8D-16, 6.5D-16, -5.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.649676 1 As s 3 -0.412916 1 As s + 5 0.413976 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.180171D-01 + MO Center= -3.7D-16, -5.1D-16, 4.6D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.618759 1 As pz 12 -0.472458 1 As px + 13 -0.278442 1 As py 11 -0.244602 1 As pz + 17 -0.225759 1 As pz 9 0.186767 1 As px + 15 0.172380 1 As px + + Vector 17 Occ=1.000000D+00 E=-2.180171D-01 + MO Center= 1.9D-16, -2.8D-16, -3.4D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.662724 1 As py 14 0.451681 1 As pz + 10 -0.261982 1 As py 16 -0.241800 1 As py + 12 0.200973 1 As px 11 -0.178554 1 As pz + 17 -0.164799 1 As pz + + Vector 18 Occ=1.000000D+00 E=-2.180171D-01 + MO Center= 7.9D-16, -6.6D-16, -3.0D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.648076 1 As px 13 -0.408504 1 As py + 14 0.311015 1 As pz 9 -0.256191 1 As px + 15 -0.236456 1 As px 10 0.161486 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.557230D-01 + MO Center= -1.0D-13, 6.1D-13, -3.2D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.069085 1 As s 4 -1.750755 1 As s + 24 -0.563110 1 As dxx 27 -0.563110 1 As dyy + 29 -0.563110 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.566601D-01 + MO Center= 2.2D-13, -2.0D-13, 4.4D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.069916 1 As pz 14 0.939112 1 As pz + 15 0.518628 1 As px 16 -0.483382 1 As py + 12 0.455223 1 As px 13 -0.424286 1 As py + 11 -0.258732 1 As pz + + Vector 21 Occ=0.000000D+00 E= 1.566601D-01 + MO Center= -2.0D-13, -8.4D-14, 5.7D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.140178 1 As px 12 1.000784 1 As px + 16 0.486278 1 As py 13 0.426828 1 As py + 17 -0.332989 1 As pz 14 -0.292279 1 As pz + 9 -0.275723 1 As px + + Vector 22 Occ=0.000000D+00 E= 1.566601D-01 + MO Center= 8.3D-14, -3.2D-13, -1.8D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.085002 1 As py 13 0.952354 1 As py + 17 0.625901 1 As pz 14 0.549380 1 As pz + 15 -0.279951 1 As px 10 -0.262380 1 As py + 12 -0.245726 1 As px 11 -0.151358 1 As pz + + Vector 23 Occ=0.000000D+00 E= 3.277634D-01 + MO Center= -2.2D-16, -8.2D-17, 2.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.164438 1 As dxy 28 -1.044815 1 As dyz + 26 -0.417914 1 As dxz 27 -0.410151 1 As dyy + 19 -0.289242 1 As dxy 22 0.259528 1 As dyz + 29 0.207769 1 As dzz 24 0.202381 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.277634D-01 + MO Center= -1.1D-16, -1.4D-17, 6.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.931526 1 As dzz 24 -0.794964 1 As dxx + 28 0.275701 1 As dyz 23 -0.231387 1 As dzz + 18 0.197466 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 3.277634D-01 + MO Center= 7.5D-17, -1.5D-16, -9.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.093944 1 As dxz 25 1.063353 1 As dxy + 28 0.845639 1 As dyz 20 -0.271731 1 As dxz + 19 -0.264133 1 As dxy 22 -0.210053 1 As dyz + 24 0.167697 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 3.277634D-01 + MO Center= 2.7D-17, -2.4D-16, 2.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.120798 1 As dxz 28 -1.096291 1 As dyz + 27 0.442939 1 As dyy 24 -0.351042 1 As dxx + 20 -0.278402 1 As dxz 22 0.272314 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 3.277634D-01 + MO Center= -3.4D-16, -2.6D-16, -2.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.807534 1 As dyy 25 0.784140 1 As dxy + 26 -0.705296 1 As dxz 24 -0.466930 1 As dxx + 29 -0.340603 1 As dzz 28 0.205667 1 As dyz + 21 -0.200588 1 As dyy 19 -0.194777 1 As dxy + 20 0.175193 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.115560D+00 + MO Center= 1.9D-16, 3.1D-16, -1.0D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.472725 1 As s 24 -1.826192 1 As dxx + 27 -1.826192 1 As dyy 29 -1.826192 1 As dzz + 4 0.752705 1 As s 3 -0.630765 1 As s + 2 0.179282 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.767622D+01 + MO Center= -5.5D-18, -1.9D-17, 1.3D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.918891 1 As py 8 -0.354343 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.804807D+00 + MO Center= -1.1D-16, 8.8D-17, 6.5D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.132104 1 As s 2 -0.488285 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.903428D+00 + MO Center= -2.2D-17, 7.7D-17, 2.1D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.819189 1 As py 11 0.709090 1 As pz + 7 0.327311 1 As py 8 0.283320 1 As pz + + Vector 8 Occ=1.000000D+00 E=-4.903428D+00 + MO Center= 3.6D-17, -9.3D-17, -1.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.694876 1 As pz 10 -0.627221 1 As py + 9 -0.546908 1 As px 8 0.277641 1 As pz + 7 -0.250609 1 As py 6 -0.218519 1 As px + + Vector 9 Occ=1.000000D+00 E=-4.903428D+00 + MO Center= 3.6D-16, 8.9D-17, 7.4D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.935293 1 As px 11 0.435552 1 As pz + 6 0.373700 1 As px 10 -0.333000 1 As py + 8 0.174027 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.550787D+00 + MO Center= -5.4D-17, -4.4D-17, 1.4D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.888343 1 As dxx 21 -0.816686 1 As dyy + 22 0.166312 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-1.550787D+00 + MO Center= -7.0D-18, -4.0D-17, -7.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.953927 1 As dzz 21 -0.527943 1 As dyy + 18 -0.425984 1 As dxx 20 0.397764 1 As dxz + 22 0.214664 1 As dyz + + Vector 12 Occ=1.000000D+00 E=-1.550787D+00 + MO Center= 8.2D-17, -2.4D-16, 1.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.422670 1 As dyz 19 0.920114 1 As dxy + 20 -0.159168 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.550787D+00 + MO Center= 1.6D-17, 9.7D-17, -5.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.401509 1 As dxy 22 -0.851695 1 As dyz + 20 0.497175 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.550787D+00 + MO Center= 4.7D-17, 8.4D-18, -6.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.587294 1 As dxz 19 -0.365702 1 As dxy + 22 0.356679 1 As dyz 23 -0.235695 1 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.526029D-01 + MO Center= 3.4D-16, 2.3D-16, -6.1D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643775 1 As s 5 0.509065 1 As s + 3 -0.438421 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.293522D-01 + MO Center= -3.6D-15, 9.8D-17, 2.0D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.674970 1 As pz 17 -0.337624 1 As pz + 13 -0.332133 1 As py 11 -0.273092 1 As pz + 16 0.166135 1 As py + + Vector 17 Occ=0.000000D+00 E=-1.293522D-01 + MO Center= 7.1D-16, -3.4D-16, 1.9D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.713947 1 As px 15 -0.357120 1 As px + 9 -0.288862 1 As px 13 0.250087 1 As py + + Vector 18 Occ=0.000000D+00 E=-1.293522D-01 + MO Center= -4.4D-16, -4.2D-17, -7.3D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.632802 1 As py 14 0.341583 1 As pz + 16 -0.316531 1 As py 10 -0.256031 1 As py + 12 -0.237016 1 As px 17 -0.170862 1 As pz + + Vector 19 Occ=0.000000D+00 E= 1.982364D-01 + MO Center= -8.7D-15, -5.5D-14, 2.7D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.111583 1 As s 4 -1.742837 1 As s + 24 -0.588407 1 As dxx 27 -0.588407 1 As dyy + 29 -0.588407 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.060603D-01 + MO Center= -3.5D-15, -6.9D-16, -3.3D-15, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.902566 1 As px 17 0.867448 1 As pz + 12 0.839402 1 As px 14 0.806741 1 As pz + 9 -0.234944 1 As px 11 -0.225803 1 As pz + 16 0.166794 1 As py 13 0.155121 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.060603D-01 + MO Center= 1.0D-14, 5.6D-14, -2.2D-14, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.160374 1 As py 13 1.079167 1 As py + 17 -0.448782 1 As pz 14 -0.417375 1 As pz + 10 -0.302054 1 As py 15 0.216884 1 As px + 12 0.201706 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.060603D-01 + MO Center= 1.0D-15, -5.9D-16, -1.0D-15, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.856298 1 As px 17 -0.800650 1 As pz + 12 0.796372 1 As px 14 -0.744618 1 As pz + 16 -0.469707 1 As py 13 -0.436835 1 As py + 9 -0.222901 1 As px 11 0.208415 1 As pz + + Vector 23 Occ=0.000000D+00 E= 4.312218D-01 + MO Center= 3.8D-15, -8.9D-16, 1.7D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 -1.197180 1 As dxz 25 1.184454 1 As dxy + 20 0.289119 1 As dxz 19 -0.286046 1 As dxy + 24 0.270299 1 As dxx 27 -0.266584 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 4.312218D-01 + MO Center= 7.9D-17, -4.6D-16, -3.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.996793 1 As dzz 24 -0.665152 1 As dxx + 27 -0.331641 1 As dyy 23 -0.240726 1 As dzz + 18 0.160634 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 4.312218D-01 + MO Center= 2.6D-16, 1.0D-15, 1.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.914244 1 As dyy 24 -0.705459 1 As dxx + 26 -0.598516 1 As dxz 21 -0.220790 1 As dyy + 29 -0.208786 1 As dzz 18 0.170368 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 4.312218D-01 + MO Center= 2.8D-16, -2.6D-16, 7.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.260620 1 As dyz 25 0.942309 1 As dxy + 26 0.778708 1 As dxz 22 -0.304440 1 As dyz + 19 -0.227568 1 As dxy 20 -0.188058 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 4.312218D-01 + MO Center= 1.5D-16, 6.0D-16, -4.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.231850 1 As dyz 25 -0.905784 1 As dxy + 26 -0.844466 1 As dxz 22 -0.297492 1 As dyz + 19 0.218747 1 As dxy 20 0.203939 1 As dxz + 24 0.158066 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.181608D+00 + MO Center= 1.4D-16, 5.9D-16, -2.4D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.423282 1 As s 24 -1.818520 1 As dxx + 27 -1.818520 1 As dyy 29 -1.818520 1 As dzz + 4 0.761725 1 As s 3 -0.621950 1 As s + 2 0.177947 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 7 9 10 + overlap 1.000 1.000 0.680 0.871 0.792 1.000 0.804 0.926 0.874 0.996 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 11 12 14 15 16 18 16 19 20 + overlap 0.691 0.800 0.598 0.707 1.000 0.749 0.839 0.640 1.000 0.810 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 22 23 24 26 27 25 28 29 + overlap 0.625 0.770 0.727 0.972 0.922 0.763 0.895 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.86E-4 2.87E-4 2.89E-4 4.81E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.47E-2 6.70E-2 6.74E-2 6.74E-2 6.74E-2 6.74E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.53 0.54 0.54 0.54 0.54 0.54 9.07E-2 0.0 0.0 0.0 +dft:xcrho 54 63 66 0.11 0.11 0.11 0.11 0.11 0.11 1.69E-3 0.0 0.0 0.0 +dft:tabcd 54 63 66 0.15 0.16 0.16 0.15 0.16 0.16 2.48E-3 0.0 0.0 0.0 +dft:ebf 54 63 66 4.30E-2 4.55E-2 4.90E-2 4.52E-2 4.63E-2 4.76E-2 7.21E-4 0.0 0.0 0.0 +dft:excf 54 63 66 4.20E-2 4.47E-2 4.80E-2 4.49E-2 4.71E-2 4.97E-2 7.54E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 1.76E-3 1.76E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.72E-5 4.92E-5 5.20E-5 8.66E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.44E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 4.00E-3 5.00E-3 4.78E-3 4.78E-3 4.79E-3 7.98E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.53 0.54 0.54 0.54 0.54 0.54 9.08E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.50E-3 4.00E-3 3.68E-3 3.77E-3 3.81E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.75E-3 9.00E-3 1.00E-2 1.00E-2 1.00E-2 1.00E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.61 0.62 0.62 0.63 0.63 0.63 0.63 0.0 0.0 0.0 +dft:total 1 1 1 0.63 0.63 0.64 0.65 0.65 0.65 0.65 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 0.6s wall: 0.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F T 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 T T F F F 1.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBEOP Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + OP_PBE96 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 66.2 + Time prior to 1st pass: 66.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2234.9428259599 -2.23D+03 1.99D-02 9.73D-02 66.3 + 7.08D-03 8.24D-02 + d= 0,ls=0.0,diis 2 -2234.9608823225 -1.81D-02 8.91D-03 4.26D-03 66.4 + 4.34D-03 1.78D-03 + d= 0,ls=0.0,diis 3 -2234.9634755848 -2.59D-03 2.72D-03 1.63D-03 66.5 + 1.29D-03 9.94D-04 + d= 0,ls=0.0,diis 4 -2234.9644122645 -9.37D-04 1.55D-04 3.71D-06 66.6 + 7.71D-05 2.88D-06 + d= 0,ls=0.0,diis 5 -2234.9644145290 -2.26D-06 2.36D-06 7.96D-10 66.7 + 3.37D-06 6.80D-10 + d= 0,ls=0.0,diis 6 -2234.9644145298 -8.34D-10 7.91D-08 7.40D-13 66.8 + 4.70D-08 2.48D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2234.964414529823 + One electron energy = -3110.836683258342 + Coulomb energy = 958.310912809043 + Exchange-Corr. energy = -82.438644080525 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000011139 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.769213D+01 + MO Center= -1.3D-17, -3.1D-18, 3.6D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.910170 1 As px 7 0.382246 1 As py + + Vector 6 Occ=1.000000D+00 E=-6.793362D+00 + MO Center= 5.4D-17, -2.7D-17, -7.7D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.128933 1 As s 2 -0.488309 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.898935D+00 + MO Center= 1.7D-16, 6.8D-17, 3.4D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.004046 1 As pz 8 0.401230 1 As pz + 10 -0.394260 1 As py 7 -0.157552 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.898935D+00 + MO Center= -1.4D-16, 1.2D-16, -1.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.824841 1 As px 10 -0.677659 1 As py + 6 0.329617 1 As px 7 -0.270801 1 As py + 11 -0.184158 1 As pz + + Vector 9 Occ=1.000000D+00 E=-4.898935D+00 + MO Center= 1.3D-16, 4.1D-17, 1.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.747553 1 As py 9 0.695117 1 As px + 11 0.362596 1 As pz 7 0.298732 1 As py + 6 0.277778 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.555814D+00 + MO Center= -3.1D-18, 6.9D-18, 1.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.922541 1 As dxx 21 -0.765012 1 As dyy + 23 -0.157528 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.555814D+00 + MO Center= 1.8D-17, -5.9D-18, 2.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.970260 1 As dzz 21 -0.626740 1 As dyy + 18 -0.343521 1 As dxx 19 -0.185298 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.555814D+00 + MO Center= -4.9D-17, 2.0D-16, -8.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.261937 1 As dyz 19 -1.076861 1 As dxy + 20 0.411507 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.555814D+00 + MO Center= -7.1D-17, -4.0D-17, 7.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.086811 1 As dyz 20 -0.975514 1 As dxz + 19 0.886268 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.555814D+00 + MO Center= -1.0D-16, -2.0D-16, -3.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.348330 1 As dxz 19 0.973729 1 As dxy + 22 0.400805 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-5.331736D-01 + MO Center= 1.0D-15, -9.6D-16, -5.7D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.659420 1 As s 5 0.429551 1 As s + 3 -0.420035 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.056254D-01 + MO Center= -2.3D-16, -8.9D-16, 1.1D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.757165 1 As px 9 -0.300538 1 As px + 14 -0.298487 1 As pz 15 -0.285542 1 As px + + Vector 17 Occ=1.000000D+00 E=-2.056254D-01 + MO Center= 1.4D-16, 7.6D-17, 1.0D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.762375 1 As pz 11 -0.302606 1 As pz + 12 0.302045 1 As px 17 -0.287507 1 As pz + + Vector 18 Occ=1.000000D+00 E=-2.056254D-01 + MO Center= 4.6D-16, 1.7D-15, -1.0D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.813797 1 As py 10 -0.323017 1 As py + 16 -0.306899 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.574762D-01 + MO Center= -5.2D-14, -4.7D-13, 5.4D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.081225 1 As s 4 -1.745252 1 As s + 24 -0.569007 1 As dxx 27 -0.569007 1 As dyy + 29 -0.569007 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.591136D-01 + MO Center= -1.7D-13, 1.5D-13, -1.3D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.839218 1 As px 12 0.740860 1 As px + 16 -0.731782 1 As py 13 -0.646016 1 As py + 17 0.634754 1 As pz 14 0.560360 1 As pz + 9 -0.204793 1 As px 10 0.178576 1 As py + 11 -0.154898 1 As pz + + Vector 21 Occ=0.000000D+00 E= 1.591136D-01 + MO Center= 2.4D-13, 1.9D-13, -1.1D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.960362 1 As px 12 0.847806 1 As px + 16 0.738561 1 As py 13 0.652000 1 As py + 17 -0.418253 1 As pz 14 -0.369233 1 As pz + 9 -0.234356 1 As px 10 -0.180230 1 As py + + Vector 22 Occ=0.000000D+00 E= 1.591136D-01 + MO Center= -2.3D-14, 1.3D-13, 1.8D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.031918 1 As pz 14 0.910976 1 As pz + 16 0.749485 1 As py 13 0.661644 1 As py + 11 -0.251818 1 As pz 10 -0.182896 1 As py + + Vector 23 Occ=0.000000D+00 E= 3.457468D-01 + MO Center= -1.8D-16, 9.7D-17, -7.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.268233 1 As dxz 27 -0.655973 1 As dyy + 24 0.505934 1 As dxx 20 -0.315096 1 As dxz + 25 -0.274367 1 As dxy 21 0.162978 1 As dyy + 28 0.160111 1 As dyz 29 0.150039 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 3.457468D-01 + MO Center= -2.1D-17, 2.4D-16, 1.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.052864 1 As dyz 26 0.801214 1 As dxz + 25 0.643101 1 As dxy 24 -0.553593 1 As dxx + 27 0.381021 1 As dyy 22 -0.261587 1 As dyz + 20 -0.199064 1 As dxz 29 0.172572 1 As dzz + 19 -0.159780 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 3.457468D-01 + MO Center= -1.6D-16, -1.9D-18, -2.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.831968 1 As dxy 29 -0.796966 1 As dzz + 24 0.676625 1 As dxx 28 0.457040 1 As dyz + 19 -0.206705 1 As dxy 23 0.198008 1 As dzz + 18 -0.168109 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 3.457468D-01 + MO Center= -3.8D-16, 7.9D-16, -2.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.088444 1 As dxy 27 -0.642313 1 As dyy + 26 -0.625724 1 As dxz 29 0.592715 1 As dzz + 19 -0.270427 1 As dxy 21 0.159584 1 As dyy + 20 0.155463 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 3.457468D-01 + MO Center= 2.5D-17, 3.0D-16, -6.3D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.328860 1 As dyz 25 -0.872442 1 As dxy + 26 -0.688535 1 As dxz 22 -0.330159 1 As dyz + 19 0.216760 1 As dxy 27 -0.199428 1 As dyy + 20 0.171068 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.121315D+00 + MO Center= 3.8D-17, 2.3D-16, -4.6D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.460498 1 As s 24 -1.824496 1 As dxx + 27 -1.824496 1 As dyy 29 -1.824496 1 As dzz + 4 0.752763 1 As s 3 -0.628939 1 As s + 2 0.178923 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.768803D+01 + MO Center= 2.9D-17, 5.7D-18, 1.4D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.791391 1 As py 8 0.592849 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.787599D+00 + MO Center= 9.1D-17, -1.7D-16, -9.5D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.128756 1 As s 2 -0.488475 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.892416D+00 + MO Center= 9.0D-17, 1.9D-16, 2.8D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.047531 1 As pz 8 0.418563 1 As pz + 9 -0.209116 1 As px 10 0.183100 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.892416D+00 + MO Center= -6.2D-16, -2.0D-16, 1.1D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.995997 1 As px 6 0.397972 1 As px + 10 -0.340348 1 As py 11 0.258319 1 As pz + + Vector 9 Occ=1.000000D+00 E=-4.892416D+00 + MO Center= 1.3D-16, 3.5D-16, -4.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.012528 1 As py 7 0.404577 1 As py + 9 0.372606 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.546091D+00 + MO Center= 8.0D-17, -7.5D-17, -5.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.966290 1 As dxx 21 -0.674086 1 As dyy + 23 -0.292204 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.546091D+00 + MO Center= -4.9D-18, -2.9D-16, -7.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.936735 1 As dzz 21 -0.717932 1 As dyy + 22 0.251757 1 As dyz 18 -0.218803 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-1.546091D+00 + MO Center= -8.9D-18, -1.1D-16, 2.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.687368 1 As dyz 20 0.157054 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.546091D+00 + MO Center= -1.3D-16, 1.1D-16, 3.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.685638 1 As dxy 20 0.287994 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.546091D+00 + MO Center= -2.4D-17, -2.4D-17, 1.5D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.685219 1 As dxz 19 -0.298554 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-4.638054D-01 + MO Center= 3.4D-16, -1.2D-15, -1.8D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643522 1 As s 5 0.500519 1 As s + 3 -0.438737 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.402369D-01 + MO Center= 6.6D-16, -6.7D-16, -1.0D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.746987 1 As px 15 -0.360909 1 As px + 9 -0.301872 1 As px + + Vector 17 Occ=0.000000D+00 E=-1.402369D-01 + MO Center= -1.4D-16, -1.1D-16, 4.8D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.607788 1 As py 14 -0.437763 1 As pz + 16 -0.293655 1 As py 10 -0.245619 1 As py + 17 0.211506 1 As pz 11 0.176908 1 As pz + 12 0.157596 1 As px + + Vector 18 Occ=0.000000D+00 E=-1.402369D-01 + MO Center= -1.9D-16, -3.7D-17, 4.6D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.612608 1 As pz 13 0.455563 1 As py + 17 -0.295983 1 As pz 11 -0.247566 1 As pz + 16 -0.220107 1 As py 10 -0.184102 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.937881D-01 + MO Center= 4.0D-14, 2.2D-14, 9.9D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.095361 1 As s 4 -1.746283 1 As s + 24 -0.579571 1 As dxx 27 -0.579571 1 As dyy + 29 -0.579571 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.994716D-01 + MO Center= -3.9D-14, -2.4D-14, 5.7D-16, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.077076 1 As px 12 0.995039 1 As px + 16 0.664270 1 As py 13 0.613675 1 As py + 9 -0.278434 1 As px 10 -0.171720 1 As py + + Vector 21 Occ=0.000000D+00 E= 1.994716D-01 + MO Center= -1.2D-15, 1.6D-15, -1.1D-14, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.245262 1 As pz 14 1.150415 1 As pz + 11 -0.321912 1 As pz 16 -0.183582 1 As py + 13 -0.169600 1 As py + + Vector 22 Occ=0.000000D+00 E= 1.994716D-01 + MO Center= -6.8D-16, 8.8D-16, 2.0D-16, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.061429 1 As py 13 0.980584 1 As py + 15 -0.651373 1 As px 12 -0.601760 1 As px + 10 -0.274389 1 As py 17 0.225102 1 As pz + 14 0.207956 1 As pz 9 0.168386 1 As px + + Vector 23 Occ=0.000000D+00 E= 4.181900D-01 + MO Center= -2.9D-17, 4.0D-16, -1.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.947327 1 As dyy 29 -0.784529 1 As dzz + 21 -0.230286 1 As dyy 25 -0.206158 1 As dxy + 23 0.190711 1 As dzz 24 -0.162799 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.181900D-01 + MO Center= -2.2D-16, 3.9D-17, -1.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.933484 1 As dxx 29 -0.637331 1 As dzz + 25 0.623839 1 As dxy 27 -0.296154 1 As dyy + 18 -0.226921 1 As dxx 23 0.154929 1 As dzz + 19 -0.151649 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 4.181900D-01 + MO Center= -3.2D-16, 3.1D-16, -1.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.568118 1 As dxy 26 -0.455197 1 As dxz + 19 -0.381194 1 As dxy 24 -0.339003 1 As dxx + 28 0.336029 1 As dyz 27 0.202677 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 4.181900D-01 + MO Center= 1.0D-17, 7.9D-16, -8.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.732696 1 As dyz 22 -0.421201 1 As dyz + 25 -0.298612 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.181900D-01 + MO Center= 5.7D-16, 1.2D-16, 3.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.705959 1 As dxz 20 -0.414701 1 As dxz + 25 0.385289 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.168190D+00 + MO Center= -2.8D-16, -1.2D-16, -2.1D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.439433 1 As s 24 -1.821660 1 As dxx + 27 -1.821660 1 As dyy 29 -1.821660 1 As dzz + 4 0.755215 1 As s 3 -0.622152 1 As s + 2 0.178117 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 0.888 0.970 0.872 1.000 0.852 0.856 0.834 0.989 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 14 13 15 16 18 17 19 22 + overlap 0.979 0.713 0.699 0.673 1.000 0.850 0.725 0.843 1.000 0.727 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 21 27 27 24 23 26 28 29 + overlap 0.943 0.696 0.575 0.624 0.860 0.746 0.836 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7504 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.88E-4 2.90E-4 2.92E-4 4.86E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.40E-2 6.52E-2 6.60E-2 6.74E-2 6.74E-2 6.75E-2 6.75E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.51 0.51 0.51 0.52 0.52 0.52 8.60E-2 0.0 0.0 0.0 +dft:xcrho 54 63 66 0.11 0.11 0.12 0.11 0.11 0.12 1.75E-3 0.0 0.0 0.0 +dft:tabcd 54 63 66 0.15 0.15 0.16 0.15 0.16 0.16 2.41E-3 0.0 0.0 0.0 +dft:ebf 54 63 66 4.30E-2 4.62E-2 4.80E-2 4.54E-2 4.64E-2 4.77E-2 7.23E-4 0.0 0.0 0.0 +dft:excf 54 63 66 1.80E-2 1.95E-2 2.10E-2 1.93E-2 2.00E-2 2.08E-2 3.15E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 1.79E-3 1.79E-3 1.80E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.43E-5 4.67E-5 4.96E-5 8.27E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.50E-3 2.00E-3 1.46E-3 1.46E-3 1.46E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 5.00E-3 4.80E-3 4.80E-3 4.81E-3 8.01E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.51 0.51 0.51 0.52 0.52 0.52 8.61E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.75E-3 5.00E-3 3.70E-3 3.79E-3 3.82E-3 4.20E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 7.00E-3 1.00E-2 9.85E-3 9.86E-3 9.87E-3 9.87E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.59 0.59 0.60 0.61 0.61 0.61 0.61 0.0 0.0 0.0 +dft:total 1 1 1 0.60 0.61 0.61 0.62 0.62 0.62 0.62 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.01D-04s + + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F T 0.000000 0.000000 + 26 F F T T F 0.000000 0.720000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 T T F F F 1.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PW6B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + PW6B95 GGA Exchange Functional 0.720 + PW6B95 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 66.8 + Time prior to 1st pass: 66.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2236.3712244164 -2.24D+03 1.81D-02 4.76D-02 67.0 + 5.22D-03 2.94D-02 + d= 0,ls=0.0,diis 2 -2236.3907072321 -1.95D-02 4.03D-03 2.42D-03 67.1 + 3.34D-03 1.71D-03 + d= 0,ls=0.0,diis 3 -2236.3921099250 -1.40D-03 9.76D-04 3.10D-04 67.2 + 4.69D-04 2.68D-04 + d= 0,ls=0.0,diis 4 -2236.3922453645 -1.35D-04 6.13D-05 3.47D-07 67.3 + 8.01D-05 3.72D-07 + d= 0,ls=0.0,diis 5 -2236.3922458564 -4.92D-07 3.17D-06 5.61D-09 67.4 + 1.56D-05 1.91D-08 + d= 0,ls=0.0,diis 6 -2236.3922458680 -1.16D-08 2.59D-07 9.54D-12 67.6 + 1.40D-07 3.48D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2236.392245868012 + One electron energy = -3111.757185183899 + Coulomb energy = 959.283285683822 + Exchange-Corr. energy = -83.918346367936 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000009914 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.845679D+01 + MO Center= 8.2D-18, -4.6D-17, 6.3D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.869433 1 As pz 7 -0.430551 1 As py + 6 0.212192 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.166942D+00 + MO Center= 1.0D-17, -3.0D-17, -1.6D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.138514 1 As s 2 -0.487439 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.206333D+00 + MO Center= -7.2D-17, -7.5D-17, -7.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.984060 1 As pz 10 -0.423626 1 As py + 8 0.393035 1 As pz 7 -0.169197 1 As py + 9 0.166818 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.206333D+00 + MO Center= 5.1D-17, -3.1D-17, 2.6D-18, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.849382 1 As py 9 0.621671 1 As px + 7 0.339244 1 As py 11 0.260263 1 As pz + 6 0.248296 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.206333D+00 + MO Center= -2.9D-16, 2.5D-16, 9.4D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.872559 1 As px 10 -0.524168 1 As py + 11 -0.373564 1 As pz 6 0.348501 1 As px + 7 -0.209353 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.741714D+00 + MO Center= -4.2D-17, 3.0D-17, 2.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.867969 1 As dyz 18 -0.742848 1 As dxx + 21 0.727639 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.741714D+00 + MO Center= -3.1D-17, 7.2D-17, -5.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.250005 1 As dyz 20 -0.837628 1 As dxz + 21 -0.430471 1 As dyy 18 0.392304 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-1.741714D+00 + MO Center= -1.5D-16, -2.1D-17, -3.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.109562 1 As dxy 20 -1.000166 1 As dxz + 22 -0.566931 1 As dyz 23 -0.349231 1 As dzz + 21 0.259430 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-1.741714D+00 + MO Center= 7.6D-17, -1.0D-16, 2.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.924529 1 As dzz 18 -0.508421 1 As dxx + 21 -0.416109 1 As dyy 20 -0.412109 1 As dxz + 19 0.327964 1 As dxy 22 -0.312012 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.741714D+00 + MO Center= 6.1D-17, 3.1D-17, 2.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.263175 1 As dxy 20 1.027509 1 As dxz + 22 0.461394 1 As dyz 21 -0.165214 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-6.201462D-01 + MO Center= -3.1D-16, 2.7D-16, 5.1D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.648296 1 As s 5 0.422503 1 As s + 3 -0.410173 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.593557D-01 + MO Center= -4.8D-16, 9.8D-17, 7.7D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.710232 1 As pz 12 0.366908 1 As px + 11 -0.278748 1 As pz 17 -0.248041 1 As pz + 13 -0.242773 1 As py + + Vector 17 Occ=1.000000D+00 E=-2.593557D-01 + MO Center= 9.0D-17, -1.1D-15, -3.4D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.795931 1 As py 10 -0.312382 1 As py + 16 -0.277970 1 As py 14 0.250473 1 As pz + + Vector 18 Occ=1.000000D+00 E=-2.593557D-01 + MO Center= 8.7D-16, 2.5D-16, -8.5D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.749414 1 As px 14 -0.361696 1 As pz + 9 -0.294126 1 As px 15 -0.261724 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.895922D-01 + MO Center= -2.5D-13, -5.9D-13, 2.3D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.109490 1 As s 4 -1.742086 1 As s + 24 -0.584915 1 As dxx 27 -0.584915 1 As dyy + 29 -0.584915 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.911243D-01 + MO Center= 3.9D-13, 8.4D-14, -7.4D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.235066 1 As px 12 1.075996 1 As px + 9 -0.294688 1 As px 16 0.268658 1 As py + 17 -0.235910 1 As pz 13 0.234056 1 As py + 14 -0.205526 1 As pz + + Vector 21 Occ=0.000000D+00 E= 1.911243D-01 + MO Center= -6.3D-15, -1.1D-14, -4.5D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.237890 1 As pz 14 1.078456 1 As pz + 16 0.302918 1 As py 11 -0.295362 1 As pz + 13 0.263903 1 As py 15 0.170557 1 As px + + Vector 22 Occ=0.000000D+00 E= 1.911243D-01 + MO Center= -1.3D-13, 5.2D-13, -1.1D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.220362 1 As py 13 1.063186 1 As py + 15 -0.314231 1 As px 10 -0.291180 1 As py + 12 -0.273759 1 As px 17 -0.255334 1 As pz + 14 -0.222448 1 As pz + + Vector 23 Occ=0.000000D+00 E= 3.815956D-01 + MO Center= -2.1D-16, 1.1D-16, -1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.958906 1 As dxx 29 -0.764623 1 As dzz + 18 -0.233366 1 As dxx 27 -0.194282 1 As dyy + 23 0.186084 1 As dzz 28 -0.173946 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 3.815956D-01 + MO Center= -1.1D-16, 5.5D-17, -4.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.592714 1 As dxy 28 0.670783 1 As dyz + 19 -0.387613 1 As dxy 27 -0.193785 1 As dyy + 22 -0.163246 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 3.815956D-01 + MO Center= 1.2D-16, -3.4D-16, -1.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.544927 1 As dyz 25 -0.725568 1 As dxy + 26 0.426390 1 As dxz 22 -0.375984 1 As dyz + 19 0.176579 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 3.815956D-01 + MO Center= -5.0D-17, 7.6D-16, 5.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.974309 1 As dyy 29 -0.672327 1 As dzz + 24 -0.301981 1 As dxx 21 -0.237114 1 As dyy + 25 0.230908 1 As dxy 26 0.229833 1 As dxz + 28 0.192587 1 As dyz 23 0.163622 1 As dzz + + Vector 27 Occ=0.000000D+00 E= 3.815956D-01 + MO Center= 7.9D-17, -4.9D-17, -5.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.694894 1 As dxz 28 -0.473415 1 As dyz + 20 -0.412481 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.185283D+00 + MO Center= 1.9D-16, 3.2D-16, -2.0D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.437540 1 As s 24 -1.820696 1 As dxx + 27 -1.820696 1 As dyy 29 -1.820696 1 As dzz + 4 0.775545 1 As s 3 -0.620296 1 As s + 2 0.180555 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.845104D+01 + MO Center= 8.2D-18, 1.4D-17, 1.9D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.865833 1 As py 6 -0.467202 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.158747D+00 + MO Center= 9.0D-17, -1.0D-17, 6.5D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.138017 1 As s 2 -0.487513 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.195890D+00 + MO Center= 1.2D-16, 5.2D-17, 3.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.869638 1 As pz 9 -0.630859 1 As px + 8 0.347339 1 As pz 6 -0.251969 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.195890D+00 + MO Center= 5.6D-17, -1.4D-16, -7.2D-18, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.057519 1 As py 7 0.422379 1 As py + 9 -0.240023 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.195890D+00 + MO Center= -2.1D-16, -2.5D-17, 1.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.848758 1 As px 11 0.647832 1 As pz + 6 0.338999 1 As px 8 0.258748 1 As pz + 10 0.189494 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.731069D+00 + MO Center= 4.4D-17, -1.3D-17, 1.7D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.862595 1 As dxx 21 -0.832512 1 As dyy + 22 0.282374 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-1.731069D+00 + MO Center= -2.5D-17, 4.2D-17, -1.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.978599 1 As dzz 21 -0.491512 1 As dyy + 18 -0.487087 1 As dxx 22 0.286281 1 As dyz + + Vector 12 Occ=1.000000D+00 E=-1.731069D+00 + MO Center= -1.6D-18, 5.6D-17, 1.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.631056 1 As dyz 20 0.375704 1 As dxz + 21 0.218896 1 As dyy 23 -0.162506 1 As dzz + + Vector 13 Occ=1.000000D+00 E=-1.731069D+00 + MO Center= -9.7D-18, 2.2D-18, 9.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.677579 1 As dxz 22 -0.366211 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.731069D+00 + MO Center= -1.7D-18, -1.2D-17, -4.8D-19, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.719020 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-5.077301D-01 + MO Center= 2.0D-17, 3.1D-16, 2.9D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.631071 1 As s 5 0.501752 1 As s + 3 -0.431131 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.026636D-01 + MO Center= 3.7D-16, -2.7D-16, -1.1D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.568806 1 As pz 12 0.394153 1 As px + 17 -0.360922 1 As pz 15 -0.250100 1 As px + 11 -0.235811 1 As pz 9 -0.163405 1 As px + + Vector 17 Occ=0.000000D+00 E=-1.026636D-01 + MO Center= -2.9D-16, 8.7D-16, 1.2D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.571844 1 As px 14 -0.397951 1 As pz + 15 -0.362850 1 As px 17 0.252510 1 As pz + 9 -0.237071 1 As px 11 0.164979 1 As pz + + Vector 18 Occ=0.000000D+00 E=-1.026636D-01 + MO Center= -8.4D-17, 2.7D-16, 1.9D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.691923 1 As py 16 -0.439042 1 As py + 10 -0.286852 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.178966D-01 + MO Center= 3.9D-14, 1.8D-14, 2.9D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.155700 1 As s 4 -1.735407 1 As s + 24 -0.613121 1 As dxx 27 -0.613121 1 As dyy + 29 -0.613121 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.316226D-01 + MO Center= -3.6D-14, 7.9D-15, -4.4D-15, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.204140 1 As px 12 1.174266 1 As px + 9 -0.332817 1 As px 16 -0.266037 1 As py + 13 -0.259437 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.316226D-01 + MO Center= 3.1D-16, -1.5D-14, -3.0D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.105002 1 As pz 14 1.077588 1 As pz + 16 0.567201 1 As py 13 0.553129 1 As py + 11 -0.305416 1 As pz 10 -0.156771 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.316226D-01 + MO Center= -3.1D-15, -1.1D-14, 5.6D-15, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.072558 1 As py 13 1.045949 1 As py + 17 -0.547447 1 As pz 14 -0.533865 1 As pz + 15 0.304622 1 As px 10 -0.296449 1 As py + 12 0.297065 1 As px 11 0.151311 1 As pz + + Vector 23 Occ=0.000000D+00 E= 4.675612D-01 + MO Center= -1.8D-16, -1.6D-16, -1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.783822 1 As dzz 27 0.772526 1 As dyy + 26 0.666339 1 As dxz 28 -0.512487 1 As dyz + 23 0.185869 1 As dzz 21 -0.183191 1 As dyy + 20 -0.158010 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 4.675612D-01 + MO Center= -9.1D-16, 3.9D-17, 1.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.012226 1 As dxx 29 -0.539766 1 As dzz + 27 -0.472461 1 As dyy 18 -0.240031 1 As dxx + 26 -0.219196 1 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.675612D-01 + MO Center= -7.2D-17, 9.5D-17, -1.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.534911 1 As dyz 25 0.670322 1 As dxy + 22 -0.363976 1 As dyz 27 0.290346 1 As dyy + 29 -0.262411 1 As dzz 19 -0.158955 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 4.675612D-01 + MO Center= -1.1D-16, -4.5D-16, -2.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.557662 1 As dxy 26 0.544773 1 As dxz + 28 -0.485213 1 As dyz 19 -0.369371 1 As dxy + 27 -0.215254 1 As dyy 29 0.197203 1 As dzz + + Vector 27 Occ=0.000000D+00 E= 4.675612D-01 + MO Center= 2.6D-17, 4.4D-17, -9.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.524576 1 As dxz 28 0.524839 1 As dyz + 25 -0.500512 1 As dxy 20 -0.361526 1 As dxz + 27 -0.304229 1 As dyy 29 0.172433 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.229335D+00 + MO Center= -1.6D-16, -1.2D-16, -1.3D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.387310 1 As s 24 -1.813211 1 As dxx + 27 -1.813211 1 As dyy 29 -1.813211 1 As dzz + 4 0.796310 1 As s 3 -0.605752 1 As s + 2 0.181720 1 As s 18 -0.150595 1 As dxx + 21 -0.150595 1 As dyy 23 -0.150595 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 9 7 10 + overlap 1.000 1.000 0.822 0.872 0.868 1.000 0.691 0.729 0.679 0.761 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 14 11 14 15 16 18 17 19 20 + overlap 0.606 0.633 0.881 0.743 1.000 0.902 0.910 0.978 1.000 0.858 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 24 26 27 23 27 28 29 + overlap 0.956 0.841 0.945 0.746 0.608 0.835 0.773 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 9.99D-08 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.85E-4 2.87E-4 2.88E-4 4.80E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.60E-2 6.70E-2 6.90E-2 6.82E-2 6.82E-2 6.82E-2 6.82E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.69 0.69 0.70 0.70 0.70 0.70 0.12 0.0 0.0 0.0 +dft:xcrho 42 63 84 0.24 0.25 0.25 0.25 0.25 0.25 3.01E-3 0.0 0.0 0.0 +dft:tabcd 42 63 84 0.16 0.16 0.16 0.16 0.16 0.16 1.92E-3 0.0 0.0 0.0 +dft:ebf 42 63 84 4.30E-2 4.32E-2 4.40E-2 4.48E-2 4.55E-2 4.60E-2 5.48E-4 0.0 0.0 0.0 +dft:excf 42 63 84 5.90E-2 6.10E-2 6.30E-2 5.85E-2 6.15E-2 6.43E-2 7.66E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 1.76E-3 1.76E-3 1.76E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.63E-5 4.76E-5 5.03E-5 8.38E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 3.25E-3 4.00E-3 1.51E-3 1.51E-3 1.51E-3 1.26E-4 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 3.25E-3 4.00E-3 4.82E-3 4.83E-3 4.83E-3 8.05E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.69 0.69 0.70 0.70 0.70 0.70 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 5.75E-3 7.00E-3 3.73E-3 3.82E-3 3.86E-3 4.24E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 7.00E-3 1.00E-2 9.84E-3 9.85E-3 9.86E-3 9.86E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.77 0.78 0.78 0.79 0.79 0.79 0.79 0.0 0.0 0.0 +dft:total 1 1 1 0.78 0.79 0.80 0.81 0.81 0.81 0.81 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 4.02D-05s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.460000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F T 0.000000 0.000000 + 27 F F T T F 0.000000 0.540000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 T T F F F 1.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PWB6K Method XC Functional + Hartree-Fock (Exact) Exchange 0.460 + PWB6K GGA Exchange Functional 0.540 + PWB6K Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 67.6 + Time prior to 1st pass: 67.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2236.0938507843 -2.24D+03 1.62D-02 3.49D-02 67.8 + 4.12D-03 1.65D-02 + d= 0,ls=0.0,diis 2 -2236.1128384030 -1.90D-02 2.16D-03 1.71D-03 67.9 + 2.65D-03 1.41D-03 + d= 0,ls=0.0,diis 3 -2236.1136753083 -8.37D-04 6.12D-04 9.97D-05 68.0 + 3.55D-04 1.01D-04 + d= 0,ls=0.0,diis 4 -2236.1137241581 -4.88D-05 9.56D-05 8.52D-07 68.1 + 1.82D-04 1.94D-06 + d= 0,ls=0.0,diis 5 -2236.1137260607 -1.90D-06 8.12D-06 4.73D-09 68.3 + 1.95D-05 2.71D-08 + d= 0,ls=0.0,diis 6 -2236.1137260798 -1.91D-08 5.94D-07 6.58D-11 68.4 + 2.23D-07 6.68D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2236.113726079782 + One electron energy = -3111.974737445750 + Coulomb energy = 959.516697816819 + Exchange-Corr. energy = -83.655686450851 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000009754 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.891904D+01 + MO Center= -1.4D-17, -1.3D-18, -6.4D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.693097 1 As px 7 -0.559356 1 As py + 8 0.439193 1 As pz + + Vector 6 Occ=1.000000D+00 E=-7.407804D+00 + MO Center= -5.1D-17, 9.3D-18, -7.4D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.145585 1 As s 2 -0.486879 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.401458D+00 + MO Center= 9.1D-17, -5.1D-17, -3.3D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.884044 1 As px 11 -0.554917 1 As pz + 6 0.353233 1 As px 10 -0.294836 1 As py + 8 -0.221725 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.401458D+00 + MO Center= 1.6D-16, -5.9D-17, -2.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.867003 1 As pz 9 0.615572 1 As px + 8 0.346424 1 As pz 6 0.245961 1 As px + 10 0.213943 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.401458D+00 + MO Center= 1.9D-17, -1.2D-16, -8.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.021614 1 As py 7 0.408201 1 As py + 11 -0.341713 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.854217D+00 + MO Center= 6.0D-17, 9.0D-17, -7.1D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.878382 1 As dyy 18 0.833883 1 As dxx + + Vector 11 Occ=1.000000D+00 E=-1.854217D+00 + MO Center= -6.8D-17, 1.2D-16, 1.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.553570 1 As dyz 19 -0.702918 1 As dxy + 20 -0.188758 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.854217D+00 + MO Center= 5.5D-17, 3.7D-17, 1.1D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.904657 1 As dxy 20 -0.788524 1 As dxz + 23 -0.689824 1 As dzz 18 0.362473 1 As dxx + 21 0.327351 1 As dyy 22 0.286143 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.854217D+00 + MO Center= -1.0D-16, 8.4D-17, -6.5D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.879105 1 As dxy 20 -0.738591 1 As dxz + 23 0.710602 1 As dzz 18 -0.394056 1 As dxx + 22 0.334125 1 As dyz 21 -0.316546 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-1.854217D+00 + MO Center= 7.9D-17, -3.9D-17, -1.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.321707 1 As dxz 19 0.929859 1 As dxy + 22 0.576734 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-6.738513D-01 + MO Center= 2.4D-16, -8.3D-16, 3.2D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.637798 1 As s 5 0.423171 1 As s + 3 -0.406354 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.901343D-01 + MO Center= -2.3D-15, 2.5D-15, -1.8D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.685045 1 As py 14 -0.467653 1 As pz + 10 -0.268161 1 As py 16 -0.236712 1 As py + 11 0.183063 1 As pz 17 0.161594 1 As pz + + Vector 17 Occ=1.000000D+00 E=-2.901343D-01 + MO Center= -1.1D-15, 5.6D-16, 1.1D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.692341 1 As pz 13 0.447694 1 As py + 11 -0.271017 1 As pz 17 -0.239233 1 As pz + 10 -0.175250 1 As py 16 -0.154697 1 As py + + Vector 18 Occ=1.000000D+00 E=-2.901343D-01 + MO Center= -1.2D-15, 2.9D-15, 1.1D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.816274 1 As px 9 -0.319531 1 As px + 15 -0.282057 1 As px 13 0.178133 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.134240D-01 + MO Center= 3.6D-14, -4.5D-14, -3.6D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.269973 1 As pz 14 1.104419 1 As pz + 11 -0.301747 1 As pz 16 0.157458 1 As py + + Vector 20 Occ=0.000000D+00 E= 2.134240D-01 + MO Center= -3.5D-14, -8.5D-13, 1.0D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.276140 1 As py 13 1.109782 1 As py + 10 -0.303212 1 As py 17 -0.152910 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.134240D-01 + MO Center= -5.9D-14, 2.6D-15, -6.6D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.278649 1 As px 12 1.111964 1 As px + 9 -0.303808 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.143762D-01 + MO Center= 5.6D-14, 9.0D-13, 2.6D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.139118 1 As s 4 -1.736993 1 As s + 24 -0.601849 1 As dxx 27 -0.601849 1 As dyy + 29 -0.601849 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.143288D-01 + MO Center= 3.7D-15, -4.2D-16, 5.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.575205 1 As dxz 25 -0.759412 1 As dxy + 20 -0.379863 1 As dxz 19 0.183133 1 As dxy + + Vector 24 Occ=0.000000D+00 E= 4.143288D-01 + MO Center= 3.9D-16, -2.4D-15, -1.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.370870 1 As dyz 25 -0.575405 1 As dxy + 29 0.514098 1 As dzz 27 -0.352597 1 As dyy + 22 -0.330587 1 As dyz 26 -0.298262 1 As dxz + 24 -0.161501 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 4.143288D-01 + MO Center= 1.7D-16, 4.9D-16, 2.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 -0.858567 1 As dyy 25 0.793547 1 As dxy + 29 0.483673 1 As dzz 26 0.439536 1 As dxz + 24 0.374894 1 As dxx 28 -0.287386 1 As dyz + 21 0.207045 1 As dyy 19 -0.191365 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 4.143288D-01 + MO Center= 1.6D-15, -1.0D-15, 1.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.929045 1 As dxx 29 -0.638337 1 As dzz + 26 -0.429787 1 As dxz 25 -0.384472 1 As dxy + 28 0.293243 1 As dyz 27 -0.290708 1 As dyy + 18 -0.224040 1 As dxx 23 0.153936 1 As dzz + + Vector 27 Occ=0.000000D+00 E= 4.143288D-01 + MO Center= -4.1D-16, -1.9D-15, -2.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.201420 1 As dxy 28 1.029923 1 As dyz + 26 0.424976 1 As dxz 29 -0.351459 1 As dzz + 27 0.311209 1 As dyy 19 -0.289724 1 As dxy + 22 -0.248367 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.238042D+00 + MO Center= 1.0D-16, 7.9D-17, -4.1D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.412637 1 As s 24 -1.816633 1 As dxx + 27 -1.816633 1 As dyy 29 -1.816633 1 As dzz + 4 0.797062 1 As s 3 -0.611674 1 As s + 2 0.182631 1 As s 18 -0.151011 1 As dxx + 21 -0.151011 1 As dyy 23 -0.151011 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.891220D+01 + MO Center= -2.8D-18, 1.5D-18, 7.1D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.951773 1 As pz 7 -0.203324 1 As py + 6 -0.197262 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.397623D+00 + MO Center= -1.4D-16, -5.4D-17, -6.5D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.144710 1 As s 2 -0.486967 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.388085D+00 + MO Center= 1.6D-16, -9.6D-17, 4.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.890630 1 As px 11 -0.615070 1 As pz + 6 0.355887 1 As px 8 -0.245776 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.388085D+00 + MO Center= -4.1D-16, 2.9D-16, 2.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.838439 1 As pz 9 0.545905 1 As px + 10 0.418928 1 As py 8 0.335032 1 As pz + 6 0.218138 1 As px 7 0.167399 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.388085D+00 + MO Center= -1.0D-17, 2.0D-16, 6.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.998015 1 As py 7 0.398797 1 As py + 11 -0.308548 1 As pz 9 -0.291988 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.843082D+00 + MO Center= -6.4D-18, 1.7D-17, -7.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.656522 1 As dyz 19 0.450550 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-1.843082D+00 + MO Center= 1.0D-17, 2.9D-17, -1.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.534245 1 As dxy 20 -0.442035 1 As dxz + 22 -0.413976 1 As dyz 18 -0.281452 1 As dxx + 21 0.167318 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.843082D+00 + MO Center= -4.9D-18, -1.6D-16, -1.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.951211 1 As dxx 21 -0.476648 1 As dyy + 23 -0.474563 1 As dzz 19 0.420051 1 As dxy + 22 -0.207847 1 As dyz 20 -0.164615 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.843082D+00 + MO Center= 1.2D-16, 6.5D-17, 2.7D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.649540 1 As dxz 19 0.476726 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.843082D+00 + MO Center= -1.6D-18, -1.5D-16, 6.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.864041 1 As dzz 21 0.853279 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-5.320233D-01 + MO Center= 1.2D-16, -1.7D-15, -1.4D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.621252 1 As s 5 0.498626 1 As s + 3 -0.426454 1 As s + + Vector 16 Occ=0.000000D+00 E=-7.520544D-02 + MO Center= -2.3D-17, -1.7D-16, -4.4D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.469939 1 As py 14 -0.443084 1 As pz + 16 -0.346847 1 As py 17 0.327027 1 As pz + 10 -0.198383 1 As py 11 0.187047 1 As pz + + Vector 17 Occ=0.000000D+00 E=-7.520544D-02 + MO Center= -4.7D-16, -5.6D-16, -2.0D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.478753 1 As pz 13 0.406936 1 As py + 17 -0.353353 1 As pz 16 -0.300347 1 As py + 11 -0.202104 1 As pz 12 -0.186760 1 As px + 10 -0.171787 1 As py + + Vector 18 Occ=0.000000D+00 E=-7.520544D-02 + MO Center= 1.0D-15, 1.8D-15, -2.4D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.618294 1 As px 15 -0.456344 1 As px + 9 -0.261010 1 As px 13 0.207947 1 As py + 16 -0.153479 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.407233D-01 + MO Center= 1.3D-16, -1.6D-14, -2.3D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.185661 1 As s 4 -1.730479 1 As s + 24 -0.630138 1 As dxx 27 -0.630138 1 As dyy + 29 -0.630138 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.614500D-01 + MO Center= -2.8D-15, 8.4D-15, 2.5D-14, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.162953 1 As pz 17 1.155749 1 As pz + 13 0.393425 1 As py 16 0.390988 1 As py + 11 -0.332123 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.614500D-01 + MO Center= 3.0D-15, 7.3D-15, -2.3D-15, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.106956 1 As py 16 1.100099 1 As py + 12 0.436666 1 As px 15 0.433961 1 As px + 14 -0.327208 1 As pz 17 -0.325181 1 As pz + 10 -0.316131 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.614500D-01 + MO Center= -5.9D-16, 2.0D-16, -1.8D-16, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.147417 1 As px 15 1.140309 1 As px + 13 -0.378100 1 As py 16 -0.375757 1 As py + 9 -0.327686 1 As px 14 0.252128 1 As pz + 17 0.250566 1 As pz + + Vector 23 Occ=0.000000D+00 E= 5.037811D-01 + MO Center= 2.7D-16, -1.8D-15, 7.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.993157 1 As dxy 27 0.777452 1 As dyy + 24 -0.563341 1 As dxx 26 -0.443257 1 As dxz + 19 -0.232573 1 As dxy 29 -0.214112 1 As dzz + 21 -0.182060 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 5.037811D-01 + MO Center= 1.5D-17, 4.9D-16, 3.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.912011 1 As dzz 25 0.625534 1 As dxy + 27 -0.534065 1 As dyy 24 -0.377946 1 As dxx + 28 -0.356197 1 As dyz 26 -0.303905 1 As dxz + 23 -0.213570 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 5.037811D-01 + MO Center= -1.8D-15, 1.0D-15, 1.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.086187 1 As dxy 24 0.752801 1 As dxx + 28 -0.435356 1 As dyz 29 -0.395404 1 As dzz + 27 -0.357397 1 As dyy 19 -0.254358 1 As dxy + 26 -0.243479 1 As dxz 18 -0.176287 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 5.037811D-01 + MO Center= 6.9D-16, 9.5D-17, 2.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.663078 1 As dxz 25 0.494100 1 As dxy + 20 -0.389452 1 As dxz 28 -0.284557 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 5.037811D-01 + MO Center= 7.1D-16, 1.4D-15, 1.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.649457 1 As dyz 25 0.573238 1 As dxy + 22 -0.386262 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.278308D+00 + MO Center= -6.5D-17, -1.1D-16, 2.3D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.361166 1 As s 24 -1.808681 1 As dxx + 27 -1.808681 1 As dyy 29 -1.808681 1 As dzz + 4 0.818733 1 As s 3 -0.597941 1 As s + 2 0.183959 1 As s 18 -0.154541 1 As dxx + 21 -0.154541 1 As dyy 23 -0.154541 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 8 9 12 + overlap 1.000 1.000 0.739 0.814 0.916 1.000 0.942 0.980 0.925 0.801 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 14 14 13 15 16 17 18 20 21 + overlap 0.767 0.560 0.634 0.875 1.000 0.976 0.974 0.982 0.968 0.924 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 26 27 24 24 27 28 29 + overlap 0.943 1.000 0.694 0.660 0.633 0.566 0.733 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.87E-4 2.88E-4 2.89E-4 4.82E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.42E-2 6.70E-2 6.78E-2 6.78E-2 6.78E-2 6.78E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.70 0.71 0.71 0.72 0.72 0.72 0.12 0.0 0.0 0.0 +dft:xcrho 60 63 66 0.25 0.25 0.26 0.25 0.25 0.26 3.98E-3 0.0 0.0 0.0 +dft:tabcd 60 63 66 0.16 0.16 0.17 0.16 0.16 0.17 2.53E-3 0.0 0.0 0.0 +dft:ebf 60 63 66 4.10E-2 4.47E-2 5.00E-2 4.59E-2 4.67E-2 4.81E-2 7.29E-4 0.0 0.0 0.0 +dft:excf 60 63 66 5.80E-2 6.15E-2 6.50E-2 5.86E-2 6.15E-2 6.42E-2 9.73E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 1.78E-3 1.78E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.55E-5 4.73E-5 5.15E-5 8.58E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.45E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 4.81E-3 4.81E-3 4.81E-3 8.02E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.70 0.71 0.71 0.72 0.72 0.72 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.00E-3 3.00E-3 3.78E-3 3.87E-3 3.91E-3 4.30E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.75E-3 1.00E-2 9.90E-3 9.91E-3 9.92E-3 9.92E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.79 0.79 0.79 0.81 0.81 0.81 0.81 0.0 0.0 0.0 +dft:total 1 1 1 0.81 0.81 0.81 0.82 0.82 0.82 0.82 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.614413 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F T 0.000000 0.000000 + 32 F F T T F 0.000000 0.385587 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 T T F F F 1.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + dlDF Method XC Functional + Hartree-Fock (Exact) Exchange 0.614 + dlDF Exchange Functional 0.386 + dlDF Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 68.5 + Time prior to 1st pass: 68.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2237.4166537874 -2.24D+03 1.56D-02 2.66D-02 68.6 + 6.79D-03 8.01D-03 + d= 0,ls=0.0,diis 2 -2237.4382924254 -2.16D-02 1.76D-03 1.46D-03 68.7 + 4.12D-03 1.78D-03 + d= 0,ls=0.0,diis 3 -2237.4393935252 -1.10D-03 8.48D-04 8.13D-05 68.8 + 4.49D-04 1.15D-04 + d= 0,ls=0.0,diis 4 -2237.4394573782 -6.39D-05 1.10D-04 1.86D-06 68.9 + 7.95D-05 1.73D-06 + d= 0,ls=0.0,diis 5 -2237.4394585149 -1.14D-06 3.78D-06 2.75D-09 69.1 + 7.89D-06 2.29D-08 + d= 0,ls=0.0,diis 6 -2237.4394585181 -3.27D-09 6.01D-07 6.22D-11 69.2 + 1.19D-06 1.03D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2237.439458518130 + One electron energy = -3112.064477963061 + Coulomb energy = 959.623373517558 + Exchange-Corr. energy = -84.998354072628 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000008707 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.927445D+01 + MO Center= 4.7D-18, 2.3D-17, 1.3D-16, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.965636 1 As pz 7 0.226917 1 As py + + Vector 6 Occ=1.000000D+00 E=-7.592419D+00 + MO Center= 1.0D-16, -8.7D-17, 4.7D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.153199 1 As s 2 -0.486277 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.557067D+00 + MO Center= -4.1D-16, -5.4D-17, -1.1D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.059869 1 As px 6 0.423348 1 As px + 11 0.232736 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.557067D+00 + MO Center= -3.0D-18, -7.3D-17, 3.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.818507 1 As pz 10 0.687985 1 As py + 8 0.326940 1 As pz 7 0.274805 1 As py + 9 -0.185147 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.557067D+00 + MO Center= 3.4D-17, 1.0D-16, 7.5D-18, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.839145 1 As py 11 -0.673378 1 As pz + 7 0.335184 1 As py 8 -0.268970 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.946512D+00 + MO Center= 6.1D-17, 2.6D-17, -5.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.814533 1 As dzz 22 -0.731314 1 As dyz + 18 -0.725037 1 As dxx 20 -0.151523 1 As dxz + + Vector 11 Occ=1.000000D+00 E=-1.946512D+00 + MO Center= 3.0D-17, 2.1D-16, -1.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.418191 1 As dyz 23 0.519921 1 As dzz + 21 -0.426449 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.946512D+00 + MO Center= 1.9D-16, -1.2D-16, -6.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.849424 1 As dyy 18 -0.647107 1 As dxx + 22 0.553030 1 As dyz 19 0.490635 1 As dxy + 20 0.211692 1 As dxz 23 -0.202317 1 As dzz + + Vector 13 Occ=1.000000D+00 E=-1.946512D+00 + MO Center= -3.9D-17, -1.0D-16, -2.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.468772 1 As dxy 20 0.705096 1 As dxz + 22 -0.280592 1 As dyz 21 -0.268021 1 As dyy + 18 0.169678 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-1.946512D+00 + MO Center= -1.6D-16, 2.4D-17, -2.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.538884 1 As dxz 19 -0.744355 1 As dxy + 22 -0.152046 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-7.209031D-01 + MO Center= 7.4D-16, -2.8D-16, 2.9D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.636679 1 As s 3 -0.399968 1 As s + 5 0.399936 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.184008D-01 + MO Center= -1.1D-16, 3.1D-16, 1.8D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.797523 1 As pz 11 -0.309734 1 As pz + 17 -0.256139 1 As pz 13 -0.221703 1 As py + 12 -0.198938 1 As px + + Vector 17 Occ=1.000000D+00 E=-3.184008D-01 + MO Center= 9.2D-16, 1.4D-16, -1.1D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.813816 1 As py 10 -0.316061 1 As py + 16 -0.261372 1 As py 14 0.184045 1 As pz + 12 -0.169125 1 As px + + Vector 18 Occ=1.000000D+00 E=-3.184008D-01 + MO Center= 5.0D-16, 4.9D-16, 3.5D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.810304 1 As px 9 -0.314697 1 As px + 15 -0.260244 1 As px 14 0.234214 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.316057D-01 + MO Center= 5.0D-14, 3.3D-15, -1.6D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.285735 1 As px 12 1.104654 1 As px + 9 -0.299749 1 As px + + Vector 20 Occ=0.000000D+00 E= 2.316057D-01 + MO Center= 8.7D-16, -9.2D-15, 7.3D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.992877 1 As py 13 0.853042 1 As py + 17 -0.817347 1 As pz 14 -0.702234 1 As pz + 10 -0.231473 1 As py 11 0.190552 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.316057D-01 + MO Center= 2.1D-15, -6.5D-14, -7.8D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.996898 1 As pz 14 0.856497 1 As pz + 16 0.817943 1 As py 13 0.702746 1 As py + 11 -0.232411 1 As pz 10 -0.190690 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.355929D-01 + MO Center= -5.4D-14, 7.0D-14, 7.2D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.163481 1 As s 4 -1.731637 1 As s + 24 -0.614262 1 As dxx 27 -0.614262 1 As dyy + 29 -0.614262 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.329884D-01 + MO Center= 1.1D-16, 8.1D-17, -7.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.952075 1 As dzz 24 -0.769671 1 As dxx + 23 -0.227728 1 As dzz 26 -0.204687 1 As dxz + 18 0.184099 1 As dxx 27 -0.182404 1 As dyy + 25 -0.151831 1 As dxy + + Vector 24 Occ=0.000000D+00 E= 4.329884D-01 + MO Center= 1.1D-16, -4.8D-16, -3.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.952253 1 As dyy 24 -0.658798 1 As dxx + 25 0.380517 1 As dxy 29 -0.293455 1 As dzz + 28 0.269261 1 As dyz 26 0.240948 1 As dxz + 21 -0.227771 1 As dyy 18 0.157579 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 4.329884D-01 + MO Center= -3.5D-16, -2.1D-17, -2.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.131035 1 As dxz 25 1.083656 1 As dxy + 28 0.603059 1 As dyz 27 -0.313398 1 As dyy + 20 -0.270534 1 As dxz 19 -0.259201 1 As dxy + 29 0.222460 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 4.329884D-01 + MO Center= -5.1D-16, 1.4D-16, -1.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 -1.261418 1 As dxz 25 1.232506 1 As dxy + 20 0.301720 1 As dxz 19 -0.294805 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.329884D-01 + MO Center= -4.4D-17, -5.2D-16, 3.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.639330 1 As dyz 25 -0.517644 1 As dxy + 26 -0.398515 1 As dxz 22 -0.392113 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.271704D+00 + MO Center= 1.9D-17, 4.4D-17, -1.5D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.395099 1 As s 24 -1.814396 1 As dxx + 27 -1.814396 1 As dyy 29 -1.814396 1 As dzz + 4 0.818353 1 As s 3 -0.598284 1 As s + 2 0.185145 1 As s 18 -0.158172 1 As dxx + 21 -0.158172 1 As dyy 23 -0.158172 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.926676D+01 + MO Center= 2.6D-17, 1.8D-17, 1.4D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.689380 1 As px 8 0.522560 1 As pz + 7 -0.487762 1 As py + + Vector 6 Occ=1.000000D+00 E=-7.581700D+00 + MO Center= -6.0D-17, -7.8D-17, -1.4D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.150673 1 As s 2 -0.486466 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.543197D+00 + MO Center= -2.7D-17, -1.8D-17, 1.3D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 -0.703485 1 As pz 9 0.665099 1 As px + 10 -0.490219 1 As py 8 -0.281026 1 As pz + 6 0.265692 1 As px 7 -0.195831 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.543197D+00 + MO Center= 7.9D-17, -8.5D-17, -2.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.826203 1 As pz 9 0.560240 1 As px + 10 -0.425538 1 As py 8 0.330049 1 As pz + 6 0.223803 1 As px 7 -0.169993 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.543197D+00 + MO Center= 1.7D-16, 9.0D-17, -1.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.869578 1 As py 9 0.649105 1 As px + 7 0.347376 1 As py 6 0.259303 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.938610D+00 + MO Center= 4.1D-18, -2.6D-16, -6.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.958338 1 As dyy 23 -0.556173 1 As dzz + 18 -0.402165 1 As dxx 22 0.333482 1 As dyz + 20 0.215078 1 As dxz 19 -0.169255 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-1.938610D+00 + MO Center= -3.7D-17, -1.0D-16, 1.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.280964 1 As dyz 20 0.998196 1 As dxz + 19 0.430185 1 As dxy 21 -0.204880 1 As dyy + 18 0.167288 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-1.938610D+00 + MO Center= -2.1D-17, 2.1D-17, 4.3D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.310559 1 As dxz 22 -1.075259 1 As dyz + 19 0.265547 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.938610D+00 + MO Center= 4.0D-17, -2.8D-17, 2.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.445401 1 As dxy 18 -0.480285 1 As dxx + 20 -0.397143 1 As dxz 23 0.320479 1 As dzz + 21 0.159805 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-1.938610D+00 + MO Center= 1.4D-17, -2.5D-17, -3.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.769199 1 As dxy 23 -0.757452 1 As dzz + 18 0.749062 1 As dxx 22 -0.237654 1 As dyz + 20 -0.217096 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-5.584307D-01 + MO Center= 7.4D-16, -6.0D-16, -5.4D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.664446 1 As s 4 0.516709 1 As s + 3 -0.434314 1 As s + + Vector 16 Occ=0.000000D+00 E=-9.782722D-02 + MO Center= 3.5D-16, -6.3D-16, 9.3D-16, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.440698 1 As py 17 -0.349535 1 As pz + 13 -0.343216 1 As py 15 0.294292 1 As px + 14 0.272218 1 As pz 12 -0.229195 1 As px + 10 0.159154 1 As py + + Vector 17 Occ=0.000000D+00 E=-9.782722D-02 + MO Center= 1.1D-15, -4.0D-16, 6.1D-16, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.557731 1 As px 12 -0.434361 1 As px + 16 -0.279805 1 As py 13 0.217913 1 As py + 9 0.201419 1 As px + + Vector 18 Occ=0.000000D+00 E=-9.782722D-02 + MO Center= 9.3D-16, 1.2D-15, 1.6D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.516895 1 As pz 14 -0.402558 1 As pz + 16 0.361236 1 As py 13 -0.281331 1 As py + 11 0.186672 1 As pz + + Vector 19 Occ=0.000000D+00 E= 1.601142D-01 + MO Center= 2.7D-15, -6.8D-15, 5.1D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.224432 1 As s 4 -1.750089 1 As s + 24 -0.667062 1 As dxx 27 -0.667062 1 As dyy + 29 -0.667062 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.528546D-01 + MO Center= 4.4D-16, 2.3D-15, 2.2D-15, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.925584 1 As pz 13 0.883091 1 As py + 17 0.818327 1 As pz 16 0.780758 1 As py + 11 -0.271667 1 As pz 12 0.267913 1 As px + 10 -0.259195 1 As py 15 0.236867 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.528546D-01 + MO Center= -2.5D-15, 5.0D-15, -3.8D-15, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.950547 1 As py 16 0.840397 1 As py + 14 -0.777235 1 As pz 17 -0.687169 1 As pz + 12 -0.447995 1 As px 15 -0.396081 1 As px + 10 -0.278994 1 As py 11 0.228125 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.528546D-01 + MO Center= -2.3D-15, -2.8D-16, 8.6D-16, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.198272 1 As px 15 1.059416 1 As px + 14 -0.497527 1 As pz 17 -0.439873 1 As pz + 9 -0.351703 1 As px 13 0.157935 1 As py + + Vector 23 Occ=0.000000D+00 E= 4.954636D-01 + MO Center= 1.8D-16, -2.8D-16, -4.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.958665 1 As dzz 24 -0.633431 1 As dxx + 27 -0.325234 1 As dyy 28 -0.324548 1 As dyz + 25 0.318547 1 As dxy 26 -0.267889 1 As dxz + 23 -0.221901 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 4.954636D-01 + MO Center= -1.4D-16, 2.1D-17, -3.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.498163 1 As dxy 24 0.478657 1 As dxx + 27 -0.369537 1 As dyy 26 -0.361952 1 As dxz + 19 -0.346778 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 4.954636D-01 + MO Center= -6.3D-16, 1.4D-16, 9.8D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.881637 1 As dyy 25 0.803967 1 As dxy + 24 -0.634788 1 As dxx 29 -0.246850 1 As dzz + 21 -0.204071 1 As dyy 19 -0.186093 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 4.954636D-01 + MO Center= -7.5D-16, 2.2D-16, -9.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.275063 1 As dyz 26 1.125768 1 As dxz + 22 -0.295137 1 As dyz 25 0.281947 1 As dxy + 20 -0.260580 1 As dxz 29 0.225478 1 As dzz + + Vector 27 Occ=0.000000D+00 E= 4.954636D-01 + MO Center= -3.7D-16, 2.9D-16, -1.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.288616 1 As dxz 28 -1.182198 1 As dyz + 20 -0.298274 1 As dxz 22 0.273642 1 As dyz + 25 0.242583 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.279470D+00 + MO Center= 2.2D-16, 1.6D-16, -1.4D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.295980 1 As s 24 -1.797761 1 As dxx + 27 -1.797761 1 As dyy 29 -1.797761 1 As dzz + 4 0.869213 1 As s 3 -0.574720 1 As s + 2 0.189537 1 As s 18 -0.165550 1 As dxx + 21 -0.165550 1 As dyy 23 -0.165550 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 7 8 14 + overlap 1.000 1.000 0.893 0.990 0.901 1.000 0.665 0.880 0.708 0.725 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 10 13 12 15 16 18 17 22 21 + overlap 0.724 0.852 0.562 0.674 0.997 0.771 0.667 0.792 0.895 0.922 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 19 23 25 26 24 27 28 29 + overlap 0.930 0.997 0.935 0.951 0.808 0.767 0.819 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7555 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.97E-4 2.99E-4 3.00E-4 5.01E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.42E-2 6.60E-2 6.76E-2 6.76E-2 6.76E-2 6.76E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.69 0.70 0.70 0.70 0.70 0.70 0.12 0.0 0.0 0.0 +dft:xcrho 42 63 78 0.25 0.25 0.26 0.25 0.25 0.26 3.33E-3 0.0 0.0 0.0 +dft:tabcd 42 63 78 0.16 0.16 0.16 0.16 0.16 0.17 2.13E-3 0.0 0.0 0.0 +dft:ebf 42 63 78 4.00E-2 4.55E-2 5.10E-2 4.38E-2 4.63E-2 4.81E-2 6.17E-4 0.0 0.0 0.0 +dft:excf 42 63 78 5.00E-2 5.32E-2 5.70E-2 5.11E-2 5.40E-2 5.61E-2 7.20E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 1.77E-3 1.78E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.55E-5 4.73E-5 5.05E-5 8.42E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.46E-3 1.47E-3 1.47E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 5.25E-3 6.00E-3 4.84E-3 4.84E-3 4.84E-3 8.07E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.69 0.70 0.70 0.71 0.71 0.71 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.00E-3 1.00E-3 3.67E-3 3.76E-3 3.80E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.50E-3 9.00E-3 1.00E-2 1.00E-2 1.01E-2 1.01E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.77 0.79 0.80 0.81 0.81 0.81 0.81 0.0 0.0 0.0 +dft:total 1 1 1 0.79 0.80 0.81 0.82 0.82 0.82 0.82 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F T 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 T T F F F 1.000000 0.000000 + 25 F F F T F 0.000000 1.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Filatov Thiel 1997 Method XC Functional + Slater Exchange Functional 1.000 local + Filatov Thiel 1997 Method X Functional 1.000 non-local + Filatov Thiel 1997 Method C Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 69.3 + Time prior to 1st pass: 69.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.3692848859 -2.24D+03 1.85D-02 5.37D-02 69.4 + 1.25D-02 5.32D-02 + d= 0,ls=0.0,diis 2 -2235.3913727412 -2.21D-02 8.39D-03 4.24D-03 69.5 + 3.10D-03 6.61D-04 + d= 0,ls=0.0,diis 3 -2235.3940430168 -2.67D-03 1.98D-03 9.39D-04 69.5 + 1.01D-03 8.76D-04 + d= 0,ls=0.0,diis 4 -2235.3945965092 -5.53D-04 7.11D-05 2.05D-06 69.7 + 4.87D-04 6.33D-05 + d= 0,ls=0.0,diis 5 -2235.3946101830 -1.37D-05 1.30D-05 2.58D-07 69.9 + 2.19D-04 7.06D-06 + Resetting Diis + d= 0,ls=0.0,diis 6 -2235.3946114301 -1.25D-06 5.60D-06 3.40D-09 70.0 + 6.59D-06 3.93D-09 + d= 0,ls=0.0,diis 7 -2235.3946114332 -3.14D-09 1.02D-07 5.91D-13 70.1 + 1.10D-07 2.95D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.394611433208 + One electron energy = -3110.919120091374 + Coulomb energy = 958.397405723867 + Exchange-Corr. energy = -82.872897065702 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000012108 + + Total iterative time = 0.8s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.766140D+01 + MO Center= 1.6D-14, 4.2D-15, 1.1D-14, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.806185 1 As px 8 0.543162 1 As pz + 7 0.202909 1 As py + + Vector 6 Occ=1.000000D+00 E=-6.816769D+00 + MO Center= -1.9D-13, 1.4D-13, -8.3D-14, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.138351 1 As s 2 -0.487324 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.909725D+00 + MO Center= 4.3D-14, -5.5D-14, 1.4D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.869801 1 As pz 9 0.591794 1 As px + 8 0.347561 1 As pz 10 -0.259729 1 As py + 6 0.236473 1 As px + + Vector 8 Occ=1.000000D+00 E=-4.909725D+00 + MO Center= 6.8D-14, -1.5D-14, -1.2D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.821855 1 As px 11 -0.645046 1 As pz + 6 0.328402 1 As px 10 -0.287582 1 As py + 8 -0.257752 1 As pz + + Vector 9 Occ=1.000000D+00 E=-4.909725D+00 + MO Center= -7.3D-14, -1.1D-15, -1.1D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.011964 1 As py 7 0.404367 1 As py + 9 0.385445 1 As px 6 0.154018 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.556083D+00 + MO Center= -1.3D-14, 1.3D-14, -1.4D-15, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.269406 1 As dyz 20 -1.019983 1 As dxz + 19 0.438204 1 As dxy 23 0.169822 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.556083D+00 + MO Center= 4.7D-14, 2.6D-14, 1.5D-15, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.878969 1 As dxz 18 0.680411 1 As dxx + 22 0.665190 1 As dyz 23 -0.498305 1 As dzz + 19 0.487678 1 As dxy 21 -0.182105 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.556083D+00 + MO Center= 1.1D-14, 1.1D-14, 2.8D-14, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.016313 1 As dxz 23 0.631713 1 As dzz + 18 -0.589448 1 As dxx 19 0.456338 1 As dxy + 22 0.451688 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.556083D+00 + MO Center= 9.6D-15, 2.9D-14, -5.9D-15, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.511644 1 As dxy 22 -0.750299 1 As dyz + 20 -0.301192 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.556083D+00 + MO Center= 9.4D-15, -1.3D-14, 9.8D-15, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.962215 1 As dyy 23 -0.550914 1 As dzz + 18 -0.411301 1 As dxx 22 0.347723 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-5.207150D-01 + MO Center= -1.1D-11, 1.6D-11, -4.9D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.650933 1 As s 5 0.451894 1 As s + 3 -0.428198 1 As s + + Vector 16 Occ=1.000000D+00 E=-1.938094D-01 + MO Center= -7.1D-12, -9.9D-12, -1.9D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.758485 1 As py 10 -0.301769 1 As py + 16 -0.302517 1 As py 12 0.275826 1 As px + + Vector 17 Occ=1.000000D+00 E=-1.938094D-01 + MO Center= 6.5D-12, 2.9D-12, -5.7D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.697805 1 As px 14 -0.335089 1 As pz + 9 -0.277627 1 As px 15 -0.278315 1 As px + 13 -0.233120 1 As py + + Vector 18 Occ=1.000000D+00 E=-1.938094D-01 + MO Center= 8.2D-13, 5.7D-12, 6.7D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.734230 1 As pz 12 0.300915 1 As px + 11 -0.292119 1 As pz 17 -0.292843 1 As pz + 13 -0.154652 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.635624D-01 + MO Center= -3.7D-10, 3.9D-10, -1.7D-10, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.055224 1 As s 4 -1.753685 1 As s + 24 -0.556336 1 As dxx 27 -0.556336 1 As dyy + 29 -0.556336 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.711597D-01 + MO Center= -8.2D-11, -1.7D-10, -1.0D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.154450 1 As py 13 1.029294 1 As py + 15 0.549154 1 As px 12 0.489620 1 As px + 10 -0.284989 1 As py + + Vector 21 Occ=0.000000D+00 E= 1.711597D-01 + MO Center= 3.6D-10, -1.7D-10, -1.4D-10, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.088423 1 As px 12 0.970426 1 As px + 16 -0.514777 1 As py 13 -0.458969 1 As py + 17 -0.429800 1 As pz 14 -0.383205 1 As pz + 9 -0.268690 1 As px + + Vector 22 Occ=0.000000D+00 E= 1.711597D-01 + MO Center= 9.9D-11, -5.0D-11, 3.1D-10, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.203992 1 As pz 14 1.073466 1 As pz + 15 0.384907 1 As px 12 0.343179 1 As px + 11 -0.297219 1 As pz 16 -0.191413 1 As py + 13 -0.170661 1 As py + + Vector 23 Occ=0.000000D+00 E= 3.577392D-01 + MO Center= 1.4D-12, -2.8D-12, 3.3D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.967230 1 As dyy 24 -0.678825 1 As dxx + 28 0.339026 1 As dyz 29 -0.288405 1 As dzz + 21 -0.239072 1 As dyy 25 -0.212602 1 As dxy + 18 0.167786 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.577392D-01 + MO Center= 1.3D-12, -2.9D-12, -3.2D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.216552 1 As dxy 28 -0.777379 1 As dyz + 26 0.607882 1 As dxz 29 -0.473343 1 As dzz + 19 -0.300697 1 As dxy 27 0.254297 1 As dyy + 24 0.219046 1 As dxx 22 0.192146 1 As dyz + 20 -0.150251 1 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.577392D-01 + MO Center= 3.1D-12, 2.1D-13, 2.5D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.594945 1 As dxz 29 0.410535 1 As dzz + 20 -0.394225 1 As dxz 24 -0.240648 1 As dxx + 25 -0.233588 1 As dxy 27 -0.169887 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 3.577392D-01 + MO Center= -2.2D-13, -5.1D-12, 5.3D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.418164 1 As dyz 24 0.507771 1 As dxx + 29 -0.480858 1 As dzz 22 -0.350530 1 As dyz + 26 0.305493 1 As dxz 25 0.207770 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.577392D-01 + MO Center= 5.0D-12, -4.8D-12, 8.4D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.226504 1 As dxy 28 0.615298 1 As dyz + 29 0.579154 1 As dzz 24 -0.466784 1 As dxx + 26 -0.335367 1 As dxz 19 -0.303157 1 As dxy + 22 -0.152084 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.128004D+00 + MO Center= 1.1D-13, -8.8D-13, 1.3D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.480034 1 As s 24 -1.828181 1 As dxx + 27 -1.828181 1 As dyy 29 -1.828181 1 As dzz + 4 0.738422 1 As s 3 -0.628542 1 As s + 2 0.176771 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.765684D+01 + MO Center= 9.2D-15, 4.4D-16, 6.0D-15, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.835330 1 As px 8 0.536753 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.809689D+00 + MO Center= -2.6D-13, 2.0D-13, -1.4D-13, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.139241 1 As s 2 -0.487181 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.902120D+00 + MO Center= -1.2D-13, -2.9D-14, -5.3D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.029342 1 As py 7 0.411311 1 As py + 9 0.337977 1 As px + + Vector 8 Occ=1.000000D+00 E=-4.902120D+00 + MO Center= 1.2D-13, 2.3D-14, 1.4D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.779914 1 As px 11 0.709266 1 As pz + 6 0.311643 1 As px 8 0.283413 1 As pz + 10 -0.250050 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.902120D+00 + MO Center= -4.4D-14, 4.1D-14, -1.2D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.818972 1 As pz 9 -0.671830 1 As px + 8 0.327250 1 As pz 6 -0.268454 1 As px + 10 0.227551 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.549583D+00 + MO Center= 1.3D-14, -2.2D-14, 4.4D-14, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.283012 1 As dyz 19 0.804099 1 As dxy + 23 -0.413816 1 As dzz 18 0.348188 1 As dxx + 20 0.231845 1 As dxz + + Vector 11 Occ=1.000000D+00 E=-1.549583D+00 + MO Center= 4.4D-14, -4.3D-14, -1.4D-14, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.328066 1 As dxy 22 -0.626021 1 As dyz + 18 -0.441692 1 As dxx 20 0.386199 1 As dxz + 21 0.332573 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.549583D+00 + MO Center= 3.5D-14, -3.8D-14, 6.0D-15, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.845334 1 As dyy 18 -0.593519 1 As dxx + 20 -0.572385 1 As dxz 22 0.431651 1 As dyz + 19 -0.406866 1 As dxy 23 -0.251815 1 As dzz + + Vector 13 Occ=1.000000D+00 E=-1.549583D+00 + MO Center= 4.4D-14, -3.0D-14, 1.1D-14, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.378209 1 As dxz 19 -0.560368 1 As dxy + 23 -0.444782 1 As dzz 21 0.341870 1 As dyy + 22 -0.275596 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.549583D+00 + MO Center= 2.1D-14, 1.0D-14, 1.5D-14, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.799825 1 As dyz 23 0.731857 1 As dzz + 20 0.714166 1 As dxz 18 -0.548473 1 As dxx + 19 -0.223903 1 As dxy 21 -0.183383 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-5.128846D-01 + MO Center= 3.8D-12, 4.3D-12, 2.8D-12, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.763174 1 As s 3 -0.414829 1 As s + 5 0.356123 1 As s 2 0.158055 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.588072D-01 + MO Center= 2.6D-12, -8.2D-13, 3.8D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.681449 1 As py 12 0.477377 1 As px + 14 -0.337892 1 As pz 10 -0.262936 1 As py + 9 -0.184196 1 As px 16 -0.165373 1 As py + + Vector 17 Occ=0.000000D+00 E=-1.588072D-01 + MO Center= 2.5D-12, 2.0D-12, -6.8D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.826378 1 As pz 11 -0.318857 1 As pz + 12 0.278083 1 As px 13 0.214948 1 As py + 17 -0.200544 1 As pz + + Vector 18 Occ=0.000000D+00 E=-1.588072D-01 + MO Center= 2.8D-12, 4.9D-12, 6.7D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.707964 1 As px 13 -0.543928 1 As py + 9 -0.273167 1 As px 10 0.209874 1 As py + 15 -0.171808 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.964887D-01 + MO Center= -6.7D-11, 4.8D-11, 6.4D-12, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.054271 1 As px 12 0.868075 1 As px + 16 -0.754527 1 As py 13 -0.621270 1 As py + 9 -0.234109 1 As px 10 0.167549 1 As py + + Vector 20 Occ=0.000000D+00 E= 1.964887D-01 + MO Center= -2.3D-11, -3.0D-11, -1.1D-11, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.001998 1 As py 13 0.825034 1 As py + 15 0.750560 1 As px 12 0.618003 1 As px + 17 0.351458 1 As pz 14 0.289387 1 As pz + 10 -0.222501 1 As py 9 -0.166668 1 As px + + Vector 21 Occ=0.000000D+00 E= 1.964887D-01 + MO Center= 7.7D-12, 2.3D-11, -8.3D-11, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.247909 1 As pz 14 1.027515 1 As pz + 16 -0.342858 1 As py 13 -0.282306 1 As py + 11 -0.277108 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.171970D-01 + MO Center= 8.2D-11, -4.3D-11, 8.5D-11, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.119759 1 As s 4 -1.704876 1 As s + 24 -0.579567 1 As dxx 27 -0.579567 1 As dyy + 29 -0.579567 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.141991D-01 + MO Center= -1.8D-12, -1.9D-12, -1.5D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.456657 1 As dyz 26 0.625591 1 As dxz + 24 0.391286 1 As dxx 25 -0.378850 1 As dxy + 22 -0.361692 1 As dyz 29 -0.247792 1 As dzz + 20 -0.155336 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 4.141991D-01 + MO Center= -3.2D-12, -4.4D-12, -2.5D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.109944 1 As dxy 29 -0.766402 1 As dzz + 24 0.437090 1 As dxx 27 0.329312 1 As dyy + 19 -0.275602 1 As dxy 28 -0.247277 1 As dyz + 26 0.245108 1 As dxz 23 0.190300 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 4.141991D-01 + MO Center= -3.3D-12, -2.8D-12, -5.2D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.021279 1 As dxz 28 -0.747334 1 As dyz + 27 -0.701152 1 As dyy 24 0.462871 1 As dxx + 20 -0.253586 1 As dxz 29 0.238281 1 As dzz + 22 0.185565 1 As dyz 21 0.174098 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 4.141991D-01 + MO Center= 2.3D-13, 2.5D-13, 7.0D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.277461 1 As dxz 24 -0.640435 1 As dxx + 27 0.573348 1 As dyy 20 -0.317197 1 As dxz + 18 0.159022 1 As dxx + + Vector 27 Occ=0.000000D+00 E= 4.141991D-01 + MO Center= -8.6D-13, -8.0D-14, -8.3D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.322665 1 As dxy 28 0.615656 1 As dyz + 29 0.576419 1 As dzz 19 -0.328421 1 As dxy + 27 -0.304847 1 As dyy 24 -0.271572 1 As dxx + 22 -0.152869 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.186934D+00 + MO Center= -2.5D-12, 4.0D-13, -1.1D-12, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.433292 1 As s 24 -1.819726 1 As dxx + 27 -1.819726 1 As dyy 29 -1.819726 1 As dzz + 4 0.742776 1 As s 3 -0.628192 1 As s + 2 0.174510 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 8 9 7 13 + overlap 1.000 1.000 0.874 0.856 0.982 1.000 0.974 0.976 0.998 0.766 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 14 11 12 15 16 18 17 22 20 + overlap 0.786 0.874 0.805 0.832 0.998 0.869 0.897 0.902 0.999 0.942 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 19 21 25 24 26 23 27 28 29 + overlap 0.947 0.911 0.730 0.888 0.705 0.902 0.954 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7531 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 0.0 0.0 0.0 3.31E-4 3.34E-4 3.35E-4 4.79E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.50E-2 6.70E-2 6.75E-2 6.75E-2 6.75E-2 6.75E-2 0.0 0.0 0.0 +dft: xc 7 7 7 0.66 0.75 0.81 0.84 0.84 0.84 0.12 0.0 0.0 0.0 +dft:xcrho 70 73 77 0.12 0.12 0.13 0.12 0.13 0.13 1.68E-3 0.0 0.0 0.0 +dft:tabcd 70 73 77 0.17 0.18 0.18 0.17 0.18 0.19 2.45E-3 0.0 0.0 0.0 +dft:ebf 70 73 77 4.90E-2 5.37E-2 5.80E-2 5.28E-2 5.40E-2 5.54E-2 7.19E-4 0.0 0.0 0.0 +dft:excf 70 73 77 6.00E-2 6.17E-2 6.70E-2 5.71E-2 5.97E-2 6.19E-2 8.04E-4 0.0 0.0 0.0 +dft:diag 15 15 15 9.99E-4 1.00E-3 1.00E-3 2.26E-3 2.26E-3 2.26E-3 1.51E-4 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 5.27E-5 5.52E-5 5.98E-5 8.55E-6 0.0 0.0 0.0 +dft:bld12 14 14 14 9.99E-4 1.00E-3 1.00E-3 1.69E-3 1.69E-3 1.69E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 7 7 7 7.00E-3 7.75E-3 8.00E-3 5.93E-3 5.93E-3 5.93E-3 8.47E-4 0.0 0.0 0.0 +dft:fockb 7 7 7 0.66 0.75 0.81 0.84 0.84 0.84 0.12 0.0 0.0 0.0 +dft:dgemm 106 106 106 3.00E-3 3.00E-3 3.00E-3 4.27E-3 4.38E-3 4.42E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 7.75E-3 1.00E-2 1.01E-2 1.01E-2 1.01E-2 1.01E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.75 0.84 0.90 0.93 0.93 0.93 0.93 0.0 0.0 0.0 +dft:total 1 1 1 0.77 0.85 0.91 0.95 0.95 0.95 0.95 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.66D+02 + with a timing overhead of 1.86D-04s + + + Task times cpu: 0.9s wall: 1.0s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F T T F 0.000000 1.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F T 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 T T F F F 1.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH Method XC Functional + HCTH Exchange Functional 1.000 + HCTH Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 70.2 + Time prior to 1st pass: 70.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2236.6560283942 -2.24D+03 2.39D-02 1.32D-01 70.3 + 7.26D-03 1.13D-01 + d= 0,ls=0.0,diis 2 -2236.6783533934 -2.23D-02 8.67D-03 6.93D-03 70.4 + 7.16D-03 5.33D-03 + d= 0,ls=0.0,diis 3 -2236.6820386696 -3.69D-03 2.67D-03 2.03D-03 70.5 + 1.75D-03 1.81D-03 + d= 0,ls=0.0,diis 4 -2236.6831441425 -1.11D-03 1.64D-04 2.45D-06 70.6 + 8.17D-05 2.52D-06 + d= 0,ls=0.0,diis 5 -2236.6831464688 -2.33D-06 7.48D-06 1.17D-08 70.7 + 1.91D-05 1.23D-08 + d= 0,ls=0.0,diis 6 -2236.6831464808 -1.20D-08 2.01D-07 1.20D-11 70.9 + 9.58D-07 2.40D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2236.683146480755 + One electron energy = -3112.569551287323 + Coulomb energy = 960.137228956846 + Exchange-Corr. energy = -84.250824150278 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000008355 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.788486D+01 + MO Center= 1.6D-17, -3.5D-18, -1.4D-19, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.897847 1 As px 7 -0.386142 1 As py + 8 0.177187 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.867850D+00 + MO Center= 5.0D-17, -4.6D-18, 1.1D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.135935 1 As s 2 -0.488305 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.971903D+00 + MO Center= -7.2D-17, 1.6D-17, 1.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.014344 1 As pz 8 0.404716 1 As pz + 10 -0.334090 1 As py 9 0.191174 1 As px + + Vector 8 Occ=1.000000D+00 E=-4.971903D+00 + MO Center= 6.8D-17, -1.8D-17, -4.1D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.066706 1 As px 6 0.425609 1 As px + 11 -0.165016 1 As pz + + Vector 9 Occ=1.000000D+00 E=-4.971903D+00 + MO Center= -3.6D-17, -5.1D-17, 7.0D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.026390 1 As py 7 0.409523 1 As py + 11 0.347755 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.621436D+00 + MO Center= -6.0D-17, 5.5D-17, 6.9D-19, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.886251 1 As dxx 21 -0.771494 1 As dyy + 22 -0.339598 1 As dyz 19 -0.158255 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-1.621436D+00 + MO Center= -1.7D-18, 2.0D-17, -2.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.184635 1 As dyz 23 0.677305 1 As dzz + 21 -0.537141 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.621436D+00 + MO Center= -8.4D-18, 5.2D-17, -5.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.183137 1 As dyz 23 -0.706261 1 As dzz + 18 0.395430 1 As dxx 21 0.310832 1 As dyy + 19 -0.197648 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.621436D+00 + MO Center= -1.5D-17, 3.8D-17, -3.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.550003 1 As dxy 20 -0.690895 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.621436D+00 + MO Center= 1.0D-16, 4.6D-17, 7.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.559624 1 As dxz 19 0.693725 1 As dxy + 22 0.177439 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-5.479869D-01 + MO Center= -1.5D-15, -1.4D-15, -6.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.666535 1 As s 3 -0.411605 1 As s + 5 0.393475 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.185372D-01 + MO Center= -9.6D-16, 5.6D-16, 5.1D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.634704 1 As py 14 0.568595 1 As pz + 10 -0.246372 1 As py 11 -0.220710 1 As pz + 16 -0.198564 1 As py 17 -0.177882 1 As pz + + Vector 17 Occ=1.000000D+00 E=-2.185372D-01 + MO Center= -5.9D-16, -8.0D-16, 1.1D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.574760 1 As pz 13 0.554880 1 As py + 12 -0.307749 1 As px 11 0.223103 1 As pz + 10 -0.215387 1 As py 17 0.179811 1 As pz + 16 -0.173592 1 As py + + Vector 18 Occ=1.000000D+00 E=-2.185372D-01 + MO Center= 5.1D-16, -4.2D-17, -5.8D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.794632 1 As px 9 -0.308451 1 As px + 14 -0.281605 1 As pz 15 -0.248597 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.693179D-01 + MO Center= -2.1D-12, -2.2D-12, 8.8D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.034373 1 As s 4 -1.753809 1 As s + 24 -0.542719 1 As dxx 27 -0.542719 1 As dyy + 29 -0.542719 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.696177D-01 + MO Center= 7.6D-13, -1.8D-14, 6.3D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.989547 1 As px 12 0.846578 1 As px + 17 0.828780 1 As pz 14 0.709038 1 As pz + 9 -0.229718 1 As px 11 -0.192397 1 As pz + + Vector 21 Occ=0.000000D+00 E= 1.696177D-01 + MO Center= 3.7D-13, -3.2D-13, -4.5D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.872304 1 As pz 14 0.746274 1 As pz + 15 -0.716005 1 As px 16 0.626923 1 As py + 12 -0.612557 1 As px 13 0.536345 1 As py + 11 -0.202500 1 As pz 9 0.166216 1 As px + + Vector 22 Occ=0.000000D+00 E= 1.696177D-01 + MO Center= 9.5D-13, 2.6D-12, -1.1D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.128295 1 As py 13 0.965279 1 As py + 17 -0.467781 1 As pz 15 0.418023 1 As px + 14 -0.400196 1 As pz 12 0.357627 1 As px + 10 -0.261927 1 As py + + Vector 23 Occ=0.000000D+00 E= 3.254226D-01 + MO Center= 3.2D-16, 8.4D-17, 1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.364873 1 As dxz 25 -0.894165 1 As dxy + 28 -0.332781 1 As dyz 20 -0.329935 1 As dxz + 24 0.304384 1 As dxx 27 -0.291395 1 As dyy + 19 0.216150 1 As dxy + + Vector 24 Occ=0.000000D+00 E= 3.254226D-01 + MO Center= -9.6D-17, 2.5D-16, 7.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.015299 1 As dzz 27 -0.510641 1 As dyy + 24 -0.504658 1 As dxx 23 -0.245432 1 As dzz + 28 -0.185705 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 3.254226D-01 + MO Center= 4.1D-16, 6.1D-16, 8.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.247424 1 As dyz 25 0.595717 1 As dxy + 27 -0.575498 1 As dyy 24 0.494737 1 As dxx + 22 -0.301544 1 As dyz 26 0.229554 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 3.254226D-01 + MO Center= 6.2D-16, 6.0D-16, -1.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.194328 1 As dyz 25 -0.901744 1 As dxy + 24 -0.499142 1 As dxx 27 0.429828 1 As dyy + 22 -0.288709 1 As dyz 19 0.217982 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.254226D-01 + MO Center= 2.6D-16, 8.7D-16, 5.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.095573 1 As dxz 25 1.077299 1 As dxy + 24 -0.449036 1 As dxx 27 0.425740 1 As dyy + 20 -0.264837 1 As dxz 19 -0.260419 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.116508D+00 + MO Center= 6.6D-17, 3.7D-16, -2.4D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.504041 1 As s 24 -1.831452 1 As dxx + 27 -1.831452 1 As dyy 29 -1.831452 1 As dzz + 4 0.730634 1 As s 3 -0.633850 1 As s + 2 0.176091 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.787982D+01 + MO Center= 1.2D-17, -5.0D-17, 2.6D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.798250 1 As py 8 -0.542311 1 As pz + 6 -0.235223 1 As px + + Vector 6 Occ=1.000000D+00 E=-6.864329D+00 + MO Center= 6.2D-17, -7.5D-17, 2.7D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.134795 1 As s 2 -0.488586 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.967460D+00 + MO Center= -5.0D-17, 3.6D-17, 3.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.793933 1 As py 9 -0.528969 1 As px + 11 0.518100 1 As pz 7 0.316730 1 As py + 6 -0.211026 1 As px 8 0.206690 1 As pz + + Vector 8 Occ=1.000000D+00 E=-4.967460D+00 + MO Center= 4.7D-17, -2.6D-19, -1.3D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.934298 1 As pz 10 -0.543992 1 As py + 8 0.372727 1 As pz 7 -0.217019 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.967460D+00 + MO Center= -1.8D-16, -1.8D-17, -1.3D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.942885 1 As px 10 0.502303 1 As py + 6 0.376153 1 As px 7 0.200388 1 As py + 11 0.192940 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.611755D+00 + MO Center= 4.2D-18, -2.1D-17, 1.3D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.864804 1 As dzz 21 -0.660717 1 As dyy + 22 -0.643657 1 As dyz 19 -0.261143 1 As dxy + 18 -0.204087 1 As dxx 20 -0.164469 1 As dxz + + Vector 11 Occ=1.000000D+00 E=-1.611755D+00 + MO Center= 1.1D-16, -1.7D-17, -2.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.970854 1 As dxx 21 -0.636748 1 As dyy + 23 -0.334107 1 As dzz 22 -0.206012 1 As dyz + + Vector 12 Occ=1.000000D+00 E=-1.611755D+00 + MO Center= -1.2D-16, 2.1D-16, -4.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.307569 1 As dyz 20 -0.768526 1 As dxz + 19 0.567918 1 As dxy 21 -0.306100 1 As dyy + 23 0.273174 1 As dzz + + Vector 13 Occ=1.000000D+00 E=-1.611755D+00 + MO Center= -2.7D-17, -2.0D-17, 9.3D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.384039 1 As dxz 22 0.817874 1 As dyz + 19 -0.444312 1 As dxy 21 -0.218217 1 As dyy + 23 0.205233 1 As dzz + + Vector 14 Occ=1.000000D+00 E=-1.611755D+00 + MO Center= -2.4D-17, 4.4D-17, 1.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.540639 1 As dxy 20 0.654571 1 As dxz + 22 -0.355416 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-4.457838D-01 + MO Center= -1.5D-15, -2.0D-15, -7.3D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.615567 1 As s 4 0.581477 1 As s + 3 -0.450598 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.368608D-01 + MO Center= -2.8D-15, -2.2D-15, -3.9D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.552699 1 As pz 13 0.417040 1 As py + 17 -0.352409 1 As pz 16 -0.265911 1 As py + 11 -0.227645 1 As pz 10 -0.171770 1 As py + + Vector 17 Occ=0.000000D+00 E=-1.368608D-01 + MO Center= 6.7D-16, -2.4D-16, -1.4D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.621545 1 As px 15 -0.396307 1 As px + 13 0.280119 1 As py 9 -0.256002 1 As px + 16 -0.178608 1 As py + + Vector 18 Occ=0.000000D+00 E=-1.368608D-01 + MO Center= 7.8D-16, -2.7D-15, -1.0D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.480954 1 As py 14 -0.399135 1 As pz + 16 -0.306664 1 As py 12 -0.305090 1 As px + 17 0.254495 1 As pz 10 -0.198095 1 As py + 15 0.194530 1 As px 11 0.164396 1 As pz + + Vector 19 Occ=0.000000D+00 E= 1.635429D-01 + MO Center= 1.9D-16, -1.2D-14, -4.6D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.093402 1 As s 4 -1.765028 1 As s + 24 -0.587538 1 As dxx 27 -0.587538 1 As dyy + 29 -0.587538 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.065363D-01 + MO Center= 8.5D-16, -3.5D-16, 3.6D-15, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.203599 1 As pz 14 1.174898 1 As pz + 11 -0.331125 1 As pz 15 0.291453 1 As px + 12 0.284503 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.065363D-01 + MO Center= -5.1D-15, 2.8D-15, 1.5D-15, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.056009 1 As px 12 1.030827 1 As px + 16 -0.580575 1 As py 13 -0.566731 1 As py + 17 -0.299109 1 As pz 14 -0.291976 1 As pz + 9 -0.290521 1 As px 10 0.159723 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.065363D-01 + MO Center= 5.2D-15, 9.5D-15, -4.4D-16, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.093859 1 As py 13 1.067775 1 As py + 15 0.584456 1 As px 12 0.570519 1 As px + 10 -0.300934 1 As py 9 -0.160791 1 As px + + Vector 23 Occ=0.000000D+00 E= 4.246297D-01 + MO Center= 5.6D-17, -1.9D-17, 1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.871025 1 As dzz 24 0.833002 1 As dxx + 25 -0.412084 1 As dxy 26 -0.222767 1 As dxz + 23 0.203639 1 As dzz 18 -0.194749 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.246297D-01 + MO Center= 3.4D-16, 1.6D-15, 5.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.966082 1 As dyy 24 -0.568354 1 As dxx + 26 -0.410706 1 As dxz 29 -0.397728 1 As dzz + 28 0.319048 1 As dyz 21 -0.225863 1 As dyy + 25 -0.175306 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 4.246297D-01 + MO Center= -4.4D-16, 7.0D-16, 8.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.434159 1 As dxy 28 -0.807038 1 As dyz + 26 -0.544228 1 As dxz 19 -0.335295 1 As dxy + 29 -0.204304 1 As dzz 22 0.188679 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.246297D-01 + MO Center= 1.3D-15, 2.9D-16, 2.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.614550 1 As dxz 20 -0.377469 1 As dxz + 25 0.330622 1 As dxy 27 0.295281 1 As dyy + 29 -0.287488 1 As dzz 28 -0.272719 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 4.246297D-01 + MO Center= 1.2D-15, 4.1D-15, 1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.516577 1 As dyz 25 0.873838 1 As dxy + 22 -0.354564 1 As dyz 19 -0.204296 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.171573D+00 + MO Center= -3.3D-16, 1.1D-16, -1.3D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.422378 1 As s 24 -1.819283 1 As dxx + 27 -1.819283 1 As dyy 29 -1.819283 1 As dzz + 4 0.764583 1 As s 3 -0.613056 1 As s + 2 0.177791 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 5 6 8 9 7 11 + overlap 1.000 1.000 0.727 0.789 0.624 1.000 0.975 0.874 0.868 0.964 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 10 14 14 15 16 18 17 19 20 + overlap 0.793 0.842 0.645 0.682 0.998 0.954 0.982 0.955 0.998 0.796 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 26 23 27 25 26 28 29 + overlap 0.853 0.931 0.585 0.844 0.852 0.746 0.755 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7534 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.89E-4 2.91E-4 2.93E-4 4.88E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.40E-2 6.62E-2 6.90E-2 6.83E-2 6.83E-2 6.83E-2 6.83E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.64 0.65 0.65 0.65 0.65 0.65 0.11 0.0 0.0 0.0 +dft:xcrho 48 63 84 9.90E-2 0.11 0.11 0.10 0.11 0.11 1.29E-3 0.0 0.0 0.0 +dft:tabcd 46 62 84 0.14 0.15 0.15 0.14 0.15 0.16 1.86E-3 0.0 0.0 0.0 +dft:ebf 48 63 84 4.30E-2 4.65E-2 5.00E-2 4.42E-2 4.62E-2 4.88E-2 5.81E-4 0.0 0.0 0.0 +dft:excf 46 62 84 0.15 0.16 0.17 0.16 0.16 0.17 1.98E-3 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 1.77E-3 1.77E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 7.50E-4 1.00E-3 5.22E-5 5.49E-5 5.70E-5 9.50E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.46E-3 1.46E-3 1.46E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 4.79E-3 4.79E-3 4.80E-3 7.99E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.64 0.65 0.65 0.66 0.66 0.66 0.11 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.50E-3 5.00E-3 3.69E-3 3.78E-3 3.81E-3 4.19E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 7.25E-3 9.00E-3 9.97E-3 9.99E-3 1.00E-2 1.00E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.73 0.73 0.74 0.75 0.75 0.75 0.75 0.0 0.0 0.0 +dft:total 1 1 1 0.74 0.75 0.75 0.76 0.76 0.76 0.76 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 8.00D-05s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F T 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F T T F 0.000000 1.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 T T F F F 1.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.000 + HCTH120 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 70.9 + Time prior to 1st pass: 70.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2236.5962300976 -2.24D+03 2.45D-02 1.41D-01 71.1 + 7.82D-03 1.21D-01 + d= 0,ls=0.0,diis 2 -2236.6197174703 -2.35D-02 9.07D-03 7.02D-03 71.2 + 8.01D-03 5.75D-03 + d= 0,ls=0.0,diis 3 -2236.6234230493 -3.71D-03 2.91D-03 2.33D-03 71.3 + 2.15D-03 2.37D-03 + d= 0,ls=0.0,diis 4 -2236.6248136362 -1.39D-03 1.77D-04 2.71D-06 71.4 + 1.33D-04 5.84D-06 + d= 0,ls=0.0,diis 5 -2236.6248166224 -2.99D-06 1.47D-05 2.83D-08 71.5 + 2.34D-05 3.19D-08 + d= 0,ls=0.0,diis 6 -2236.6248166534 -3.10D-08 3.50D-07 3.22D-11 71.6 + 1.94D-06 1.15D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2236.624816653359 + One electron energy = -3112.492136818571 + Coulomb energy = 960.056780476984 + Exchange-Corr. energy = -84.189460311772 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000008146 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.788510D+01 + MO Center= -1.8D-17, 5.3D-20, -1.4D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.693039 1 As pz 6 0.574360 1 As px + 7 -0.420024 1 As py + + Vector 6 Occ=1.000000D+00 E=-6.868450D+00 + MO Center= -5.9D-17, 1.9D-16, 9.9D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136541 1 As s 2 -0.488227 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.973413D+00 + MO Center= -8.6D-17, -3.3D-16, -1.7D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.825649 1 As pz 10 0.697536 1 As py + 8 0.329448 1 As pz 7 0.278328 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.973413D+00 + MO Center= -3.2D-17, -1.9D-17, 8.0D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.776149 1 As py 11 -0.690820 1 As pz + 9 0.311850 1 As px 7 0.309696 1 As py + 8 -0.275648 1 As pz + + Vector 9 Occ=1.000000D+00 E=-4.973413D+00 + MO Center= -3.8D-17, 6.2D-18, -3.0D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.034892 1 As px 6 0.412939 1 As px + 10 -0.296524 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.623777D+00 + MO Center= -3.2D-17, 3.0D-17, 7.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.983907 1 As dxx 21 -0.591880 1 As dyy + 23 -0.392027 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.623777D+00 + MO Center= -5.9D-17, -2.1D-17, -2.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.701088 1 As dxz 22 -0.694695 1 As dyz + 19 0.672491 1 As dxy 23 -0.657778 1 As dzz + 21 0.566077 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.623777D+00 + MO Center= -5.1D-17, 2.1D-16, 7.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.456351 1 As dyz 20 -0.791970 1 As dxz + 19 0.425957 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.623777D+00 + MO Center= 1.0D-16, -1.6D-16, -1.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.251982 1 As dxy 23 0.568072 1 As dzz + 21 -0.490975 1 As dyy 22 -0.412006 1 As dyz + 20 -0.269815 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.623777D+00 + MO Center= -4.2D-17, -8.9D-17, -6.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.324121 1 As dxz 19 0.864663 1 As dxy + 22 0.419606 1 As dyz 21 0.261716 1 As dyy + 23 -0.260208 1 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.533857D-01 + MO Center= 1.6D-16, 2.4D-15, 8.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.671449 1 As s 3 -0.411640 1 As s + 5 0.386994 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.228495D-01 + MO Center= 3.7D-15, -2.7D-16, -2.1D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.849737 1 As pz 11 -0.329657 1 As pz + 17 -0.261615 1 As pz + + Vector 17 Occ=1.000000D+00 E=-2.228495D-01 + MO Center= -1.9D-16, -8.7D-16, -8.0D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.815752 1 As px 9 -0.316473 1 As px + 13 0.252768 1 As py 15 -0.251152 1 As px + + Vector 18 Occ=1.000000D+00 E=-2.228495D-01 + MO Center= 2.2D-15, 6.1D-15, -2.7D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.819139 1 As py 10 -0.317787 1 As py + 16 -0.252195 1 As py 12 -0.244144 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.620055D-01 + MO Center= 2.0D-14, -8.0D-15, 6.9D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.122466 1 As px 12 0.957834 1 As px + 17 0.461661 1 As pz 16 -0.441976 1 As py + 14 0.393949 1 As pz 13 -0.377151 1 As py + 9 -0.259774 1 As px + + Vector 20 Occ=0.000000D+00 E= 1.620055D-01 + MO Center= -1.1D-14, 6.3D-14, 8.8D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.047625 1 As pz 14 0.893969 1 As pz + 16 0.742785 1 As py 13 0.633841 1 As py + 11 -0.242453 1 As pz 10 -0.171904 1 As py + + Vector 21 Occ=0.000000D+00 E= 1.620055D-01 + MO Center= 9.8D-15, 1.7D-14, -9.7D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.959860 1 As py 13 0.819077 1 As py + 15 0.623954 1 As px 17 -0.598126 1 As pz + 12 0.532438 1 As px 14 -0.510398 1 As pz + 10 -0.222142 1 As py + + Vector 22 Occ=0.000000D+00 E= 1.675976D-01 + MO Center= -1.9D-14, -7.1D-14, -8.7D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.036868 1 As s 4 -1.751119 1 As s + 24 -0.543538 1 As dxx 27 -0.543538 1 As dyy + 29 -0.543538 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 3.215365D-01 + MO Center= -3.1D-15, -4.8D-16, -3.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.946629 1 As dxx 29 -0.695490 1 As dzz + 25 -0.471029 1 As dxy 27 -0.251139 1 As dyy + 18 -0.229190 1 As dxx 23 0.168386 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 3.215365D-01 + MO Center= -1.8D-15, -6.2D-16, -1.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.351245 1 As dxy 28 0.791467 1 As dyz + 29 -0.441511 1 As dzz 27 0.365758 1 As dyy + 19 -0.327152 1 As dxy 22 -0.191623 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 3.215365D-01 + MO Center= -2.2D-16, -3.1D-16, 1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.480640 1 As dyz 25 -0.846691 1 As dxy + 26 0.366448 1 As dxz 22 -0.358480 1 As dyz + 19 0.204994 1 As dxy 24 -0.165774 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 3.215365D-01 + MO Center= 4.8D-16, -9.3D-15, 4.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.883034 1 As dyy 29 -0.598410 1 As dzz + 28 -0.531389 1 As dyz 25 -0.500757 1 As dxy + 26 0.397088 1 As dxz 24 -0.284624 1 As dxx + 21 -0.213793 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 3.215365D-01 + MO Center= -1.4D-15, 1.9D-15, 3.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.677076 1 As dxz 20 -0.406039 1 As dxz + 25 0.336371 1 As dxy 27 -0.233407 1 As dyy + 24 0.180286 1 As dxx 28 -0.152264 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.109577D+00 + MO Center= -1.6D-16, 1.2D-16, 9.8D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.503078 1 As s 24 -1.831400 1 As dxx + 27 -1.831400 1 As dyy 29 -1.831400 1 As dzz + 4 0.731146 1 As s 3 -0.633127 1 As s + 2 0.176211 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.788002D+01 + MO Center= -2.2D-17, 4.1D-17, -4.4D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.699221 1 As px 7 -0.686444 1 As py + 8 0.162790 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.865006D+00 + MO Center= -4.4D-17, 1.8D-16, -1.5D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.135261 1 As s 2 -0.488517 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.969057D+00 + MO Center= 5.0D-18, 6.7D-17, 6.5D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.725813 1 As pz 9 -0.601970 1 As px + 10 0.537813 1 As py 8 0.289570 1 As pz + 6 -0.240162 1 As px 7 0.214566 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.969057D+00 + MO Center= 2.3D-17, -3.3D-16, -1.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.813041 1 As py 9 0.719267 1 As px + 7 0.324371 1 As py 6 0.286959 1 As px + + Vector 9 Occ=1.000000D+00 E=-4.969057D+00 + MO Center= 1.6D-16, -1.4D-16, 3.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.807203 1 As pz 9 0.546537 1 As px + 10 -0.477637 1 As py 8 0.322042 1 As pz + 6 0.218046 1 As px 7 -0.190558 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.614077D+00 + MO Center= -2.1D-16, -4.2D-18, -6.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.988823 1 As dxx 23 -0.572081 1 As dzz + 21 -0.416743 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.614077D+00 + MO Center= 5.1D-18, 1.5D-17, 3.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.900799 1 As dyy 23 -0.809895 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-1.614077D+00 + MO Center= 2.7D-17, 9.3D-18, 5.5D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.686059 1 As dxz 22 0.290725 1 As dyz + 19 0.175487 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.614077D+00 + MO Center= 7.2D-17, -1.6D-17, 3.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.585320 1 As dxy 22 0.604129 1 As dyz + 20 -0.271639 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.614077D+00 + MO Center= 9.7D-17, -8.4D-17, -1.9D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.583393 1 As dyz 19 -0.640006 1 As dxy + 20 -0.207542 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-4.542038D-01 + MO Center= 1.6D-16, 3.0D-15, 9.6D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.654573 1 As s 4 0.556221 1 As s + 3 -0.454441 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.494761D-01 + MO Center= -4.6D-16, -8.1D-16, 8.7D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.647964 1 As py 16 -0.430738 1 As py + 10 -0.268366 1 As py 12 0.180529 1 As px + + Vector 17 Occ=0.000000D+00 E=-1.494761D-01 + MO Center= -3.7D-17, 1.3D-15, -6.9D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.671961 1 As pz 17 -0.446690 1 As pz + 11 -0.278305 1 As pz + + Vector 18 Occ=0.000000D+00 E=-1.494761D-01 + MO Center= -3.0D-16, 9.5D-16, 3.5D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.656994 1 As px 15 -0.436741 1 As px + 9 -0.272106 1 As px 13 -0.188918 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.406206D-01 + MO Center= 9.5D-15, 1.1D-14, 1.6D-14, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.082376 1 As s 4 -1.774661 1 As s + 24 -0.585395 1 As dxx 27 -0.585395 1 As dyy + 29 -0.585395 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.059919D-01 + MO Center= -8.1D-15, 2.4D-17, 2.4D-16, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.237087 1 As px 12 1.217987 1 As px + 9 -0.344226 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.059919D-01 + MO Center= -3.1D-16, 1.8D-15, -1.3D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.225212 1 As pz 14 1.206295 1 As pz + 11 -0.340921 1 As pz 16 -0.171224 1 As py + 13 -0.168581 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.059919D-01 + MO Center= -1.2D-16, -1.3D-14, -1.8D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.225596 1 As py 13 1.206674 1 As py + 10 -0.341028 1 As py 17 0.171056 1 As pz + 14 0.168415 1 As pz + + Vector 23 Occ=0.000000D+00 E= 4.125766D-01 + MO Center= 1.4D-16, -1.6D-17, -3.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.916871 1 As dxx 29 -0.845088 1 As dzz + 18 -0.214671 1 As dxx 23 0.197864 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 4.125766D-01 + MO Center= -4.3D-17, -1.5D-15, -2.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.014392 1 As dyy 29 -0.573462 1 As dzz + 24 -0.440930 1 As dxx 21 -0.237504 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 4.125766D-01 + MO Center= -1.5D-16, -1.0D-15, -1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.464194 1 As dyz 25 -0.851304 1 As dxy + 26 0.511403 1 As dxz 22 -0.342818 1 As dyz + 19 0.199319 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 4.125766D-01 + MO Center= 3.1D-16, -1.8D-16, -5.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.687011 1 As dxz 28 -0.436465 1 As dyz + 20 -0.394987 1 As dxz 25 0.261222 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.125766D-01 + MO Center= -7.5D-16, -6.6D-16, -4.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.524480 1 As dxy 28 0.891959 1 As dyz + 19 -0.356933 1 As dxy 22 -0.208838 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.164328D+00 + MO Center= -3.1D-16, -2.8D-18, -4.5D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.424199 1 As s 24 -1.819600 1 As dxx + 27 -1.819600 1 As dyy 29 -1.819600 1 As dzz + 4 0.764125 1 As s 3 -0.613391 1 As s + 2 0.177893 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 0.887 0.793 0.814 1.000 0.780 0.730 0.692 0.978 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 14 13 12 15 17 18 16 20 21 + overlap 0.704 0.743 0.647 0.841 0.998 0.962 0.826 0.801 0.851 0.713 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 23 27 25 24 26 28 29 + overlap 0.668 0.997 0.952 0.868 0.984 0.868 0.974 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7553 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.85E-4 2.87E-4 2.88E-4 4.81E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.40E-2 6.52E-2 6.70E-2 6.75E-2 6.75E-2 6.75E-2 6.75E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.64 0.65 0.65 0.66 0.66 0.66 0.11 0.0 0.0 0.0 +dft:xcrho 48 63 78 9.90E-2 0.10 0.11 0.10 0.11 0.11 1.39E-3 0.0 0.0 0.0 +dft:tabcd 46 62 78 0.14 0.15 0.16 0.14 0.15 0.16 2.05E-3 0.0 0.0 0.0 +dft:ebf 48 63 78 4.10E-2 4.45E-2 5.10E-2 4.55E-2 4.63E-2 4.80E-2 6.15E-4 0.0 0.0 0.0 +dft:excf 46 62 78 0.15 0.16 0.17 0.15 0.16 0.16 2.11E-3 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 1.50E-3 2.00E-3 1.78E-3 1.78E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.39E-5 4.66E-5 4.91E-5 8.19E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 2.50E-3 3.00E-3 1.47E-3 1.47E-3 1.47E-3 1.23E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 5.25E-3 6.00E-3 4.81E-3 4.81E-3 4.82E-3 8.03E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.64 0.65 0.65 0.66 0.66 0.66 0.11 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 4.25E-3 5.00E-3 3.69E-3 3.79E-3 3.82E-3 4.20E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.75E-3 1.00E-2 9.70E-3 9.72E-3 9.73E-3 9.73E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.72 0.73 0.74 0.75 0.75 0.75 0.75 0.0 0.0 0.0 +dft:total 1 1 1 0.73 0.75 0.75 0.76 0.76 0.76 0.76 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 8.00D-05s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F T 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F T T F 0.000000 1.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 T T F F F 1.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.000 + HCTH147 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 71.7 + Time prior to 1st pass: 71.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2236.4712140195 -2.24D+03 2.44D-02 1.43D-01 71.8 + 7.61D-03 1.23D-01 + d= 0,ls=0.0,diis 2 -2236.4947577818 -2.35D-02 8.90D-03 6.89D-03 71.9 + 7.63D-03 5.48D-03 + d= 0,ls=0.0,diis 3 -2236.4983658296 -3.61D-03 2.82D-03 2.22D-03 72.0 + 2.12D-03 2.08D-03 + d= 0,ls=0.0,diis 4 -2236.4996462345 -1.28D-03 1.56D-04 2.25D-06 72.1 + 1.09D-04 3.35D-06 + d= 0,ls=0.0,diis 5 -2236.4996486116 -2.38D-06 1.10D-05 1.68D-08 72.3 + 1.67D-05 1.42D-08 + d= 0,ls=0.0,diis 6 -2236.4996486285 -1.69D-08 2.71D-07 1.54D-11 72.4 + 9.76D-07 2.63D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2236.499648628479 + One electron energy = -3112.513294259044 + Coulomb energy = 960.077603441057 + Exchange-Corr. energy = -84.063957810492 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000008150 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.787521D+01 + MO Center= -1.6D-17, -2.9D-17, -3.3D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.789800 1 As pz 6 0.476362 1 As px + 7 0.368604 1 As py + + Vector 6 Occ=1.000000D+00 E=-6.867597D+00 + MO Center= -6.7D-17, -1.1D-16, 1.2D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.137256 1 As s 2 -0.488162 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.972157D+00 + MO Center= 5.1D-17, -9.0D-17, -4.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.806554 1 As pz 9 -0.626121 1 As px + 10 -0.366438 1 As py 8 0.321861 1 As pz + 6 -0.249858 1 As px + + Vector 8 Occ=1.000000D+00 E=-4.972157D+00 + MO Center= -5.7D-17, 2.2D-16, -8.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.982374 1 As py 11 0.459860 1 As pz + 7 0.392023 1 As py 8 0.183510 1 As pz + + Vector 9 Occ=1.000000D+00 E=-4.972157D+00 + MO Center= 1.7D-16, 7.6D-17, 4.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.885721 1 As px 11 0.561100 1 As pz + 6 0.353453 1 As px 10 -0.278386 1 As py + 8 0.223911 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.622427D+00 + MO Center= -7.4D-17, -4.2D-17, 1.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.935449 1 As dxx 21 -0.716990 1 As dyy + 22 0.239882 1 As dyz 23 -0.218458 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.622427D+00 + MO Center= -6.3D-18, 6.6D-17, -1.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.869342 1 As dzz 22 -0.676463 1 As dyz + 21 -0.658384 1 As dyy 18 -0.210958 1 As dxx + 19 -0.151287 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.622427D+00 + MO Center= 1.4D-17, 3.9D-17, 8.0D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.552499 1 As dyz 23 0.399485 1 As dzz + 19 -0.236370 1 As dxy 18 -0.231207 1 As dxx + 21 -0.168278 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-1.622427D+00 + MO Center= -1.5D-17, -3.9D-17, -1.3D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.629730 1 As dxz 19 0.510948 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.622427D+00 + MO Center= -8.4D-17, 1.1D-16, -2.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.615290 1 As dxy 20 -0.523254 1 As dxz + 22 0.150871 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-5.528628D-01 + MO Center= -1.5D-16, -4.3D-16, 2.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.670162 1 As s 3 -0.412190 1 As s + 5 0.388651 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.224880D-01 + MO Center= 1.2D-15, -1.9D-15, 1.8D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.825483 1 As pz 11 -0.320300 1 As pz + 17 -0.254235 1 As pz 13 0.236918 1 As py + + Vector 17 Occ=1.000000D+00 E=-2.224880D-01 + MO Center= -9.7D-16, -1.9D-16, -3.0D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.801426 1 As py 10 -0.310965 1 As py + 16 -0.246826 1 As py 14 -0.233704 1 As pz + 12 -0.202186 1 As px + + Vector 18 Occ=1.000000D+00 E=-2.224880D-01 + MO Center= 1.2D-15, 3.2D-16, 1.1D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.834670 1 As px 9 -0.323864 1 As px + 15 -0.257064 1 As px 13 0.198410 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.644964D-01 + MO Center= -6.9D-14, 7.1D-15, -8.2D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.277337 1 As px 12 1.090050 1 As px + 9 -0.295677 1 As px + + Vector 20 Occ=0.000000D+00 E= 1.644964D-01 + MO Center= -5.0D-14, -4.1D-13, 1.0D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.242637 1 As py 13 1.060437 1 As py + 17 -0.317134 1 As pz 10 -0.287644 1 As py + 14 -0.270635 1 As pz 15 0.153771 1 As px + + Vector 21 Occ=0.000000D+00 E= 1.644964D-01 + MO Center= 1.7D-14, -5.0D-14, -1.9D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.243135 1 As pz 14 1.060862 1 As pz + 16 0.331440 1 As py 11 -0.287760 1 As pz + 13 0.282843 1 As py + + Vector 22 Occ=0.000000D+00 E= 1.671539D-01 + MO Center= 1.0D-13, 4.5D-13, 9.4D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.035195 1 As s 4 -1.752002 1 As s + 24 -0.542773 1 As dxx 27 -0.542773 1 As dyy + 29 -0.542773 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 3.218587D-01 + MO Center= -3.0D-17, 1.3D-15, -1.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.006718 1 As dzz 27 -0.627742 1 As dyy + 24 -0.378976 1 As dxx 23 -0.243843 1 As dzz + 21 0.152049 1 As dyy 25 0.150703 1 As dxy + + Vector 24 Occ=0.000000D+00 E= 3.218587D-01 + MO Center= 3.1D-16, 7.7D-16, 4.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.429991 1 As dyz 25 0.986116 1 As dxy + 22 -0.346367 1 As dyz 19 -0.238853 1 As dxy + 27 0.183357 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 3.218587D-01 + MO Center= -3.3D-16, 2.7D-16, 6.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.840019 1 As dxx 25 0.805735 1 As dxy + 27 -0.680443 1 As dyy 28 -0.222536 1 As dyz + 18 -0.203466 1 As dxx 26 -0.203883 1 As dxz + 19 -0.195162 1 As dxy 21 0.164814 1 As dyy + 29 -0.159576 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 3.218587D-01 + MO Center= 8.3D-16, 5.2D-16, -3.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.149217 1 As dxy 28 -0.958280 1 As dyz + 26 -0.488026 1 As dxz 24 -0.417422 1 As dxx + 27 0.388018 1 As dyy 19 -0.278359 1 As dxy + 22 0.232111 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 3.218587D-01 + MO Center= 1.1D-16, -4.5D-16, 7.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.686980 1 As dxz 20 -0.408614 1 As dxz + 25 0.404291 1 As dxy 28 -0.337288 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.111054D+00 + MO Center= 4.1D-17, 8.1D-16, 5.1D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.503981 1 As s 24 -1.831400 1 As dxx + 27 -1.831400 1 As dyy 29 -1.831400 1 As dzz + 4 0.730029 1 As s 3 -0.634417 1 As s + 2 0.176050 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.787018D+01 + MO Center= 4.9D-17, 4.0D-17, 5.4D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.672094 1 As pz 6 0.661388 1 As px + 7 0.312142 1 As py + + Vector 6 Occ=1.000000D+00 E=-6.863999D+00 + MO Center= -8.2D-17, -1.0D-16, 9.3D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136022 1 As s 2 -0.488443 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.967658D+00 + MO Center= 7.0D-17, 5.1D-17, -2.5D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.969728 1 As pz 9 0.470536 1 As px + 8 0.386923 1 As pz 6 0.187745 1 As px + + Vector 8 Occ=1.000000D+00 E=-4.967658D+00 + MO Center= 1.8D-16, 1.6D-16, 5.5D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.838377 1 As px 10 0.501420 1 As py + 11 -0.473313 1 As pz 6 0.334514 1 As px + 7 0.200067 1 As py 8 -0.188853 1 As pz + + Vector 9 Occ=1.000000D+00 E=-4.967658D+00 + MO Center= -1.2D-16, 1.7D-16, 5.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.954125 1 As py 9 -0.504027 1 As px + 7 0.380697 1 As py 6 -0.201108 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.612743D+00 + MO Center= 2.7D-17, 6.1D-17, 4.8D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.910910 1 As dxx 21 -0.796145 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.612743D+00 + MO Center= 3.1D-18, 2.1D-18, 3.8D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.595567 1 As dxz 19 0.524725 1 As dxy + 23 0.190617 1 As dzz 22 -0.172233 1 As dyz + + Vector 12 Occ=1.000000D+00 E=-1.612743D+00 + MO Center= -4.1D-17, -6.1D-17, -3.3D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.824216 1 As dzz 22 0.797672 1 As dyz + 21 0.473331 1 As dyy 19 0.467497 1 As dxy + 18 0.350886 1 As dxx 20 0.230103 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.612743D+00 + MO Center= -1.3D-17, 4.1D-17, 4.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.421995 1 As dyz 23 0.503582 1 As dzz + 19 0.355110 1 As dxy 21 -0.338649 1 As dyy + 18 -0.164933 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-1.612743D+00 + MO Center= 3.2D-17, 3.2D-16, -1.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.529570 1 As dxy 20 -0.583284 1 As dxz + 22 -0.516584 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-4.556981D-01 + MO Center= -2.3D-17, -6.0D-16, 3.1D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.636036 1 As s 4 0.567767 1 As s + 3 -0.451061 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.490227D-01 + MO Center= -9.8D-16, -3.1D-16, 2.5D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.533998 1 As px 14 0.426131 1 As pz + 15 -0.346242 1 As px 17 -0.276302 1 As pz + 9 -0.220540 1 As px 11 -0.175991 1 As pz + + Vector 17 Occ=0.000000D+00 E=-1.490227D-01 + MO Center= -4.9D-16, 1.1D-15, 7.8D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.671060 1 As py 16 -0.435113 1 As py + 10 -0.277146 1 As py 12 -0.160421 1 As px + + Vector 18 Occ=0.000000D+00 E=-1.490227D-01 + MO Center= 9.2D-16, -3.2D-16, -7.5D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.542650 1 As pz 12 -0.408162 1 As px + 17 -0.351852 1 As pz 15 0.264651 1 As px + 11 -0.224113 1 As pz 9 0.168570 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.436036D-01 + MO Center= 1.6D-15, -8.6D-15, 1.7D-14, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.105620 1 As s 4 -1.765325 1 As s + 24 -0.596237 1 As dxx 27 -0.596237 1 As dyy + 29 -0.596237 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.022840D-01 + MO Center= -3.8D-15, 9.8D-16, -2.3D-16, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.199343 1 As px 12 1.174781 1 As px + 9 -0.331601 1 As px 16 -0.304722 1 As py + 13 -0.298481 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.022840D-01 + MO Center= -1.6D-16, -7.2D-16, -3.4D-16, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.091279 1 As py 13 1.068929 1 As py + 17 0.536936 1 As pz 14 0.525939 1 As pz + 10 -0.301722 1 As py 15 0.241680 1 As px + 12 0.236730 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.022840D-01 + MO Center= 3.0D-15, 7.4D-15, -1.6D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.114890 1 As pz 14 1.092057 1 As pz + 16 -0.503839 1 As py 13 -0.493520 1 As py + 11 -0.308251 1 As pz 15 -0.201903 1 As px + 12 -0.197768 1 As px + + Vector 23 Occ=0.000000D+00 E= 4.126137D-01 + MO Center= -5.5D-16, 5.2D-16, -4.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.191961 1 As dxy 26 -0.890037 1 As dxz + 28 0.883429 1 As dyz 19 -0.279440 1 As dxy + 29 -0.210522 1 As dzz 20 0.208658 1 As dxz + 22 -0.207109 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 4.126137D-01 + MO Center= 1.4D-16, -2.9D-17, -3.2D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.914125 1 As dxx 27 -0.848117 1 As dyy + 18 -0.214305 1 As dxx 21 0.198830 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 4.126137D-01 + MO Center= 1.1D-16, 7.5D-17, -1.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.994977 1 As dzz 27 -0.545731 1 As dyy + 24 -0.449246 1 As dxx 25 0.306619 1 As dxy + 23 -0.233260 1 As dzz 26 -0.225772 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 4.126137D-01 + MO Center= 1.7D-16, -3.1D-16, -4.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.257886 1 As dxy 26 1.048983 1 As dxz + 28 -0.665586 1 As dyz 19 -0.294895 1 As dxy + 20 -0.245921 1 As dxz 22 0.156038 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 4.126137D-01 + MO Center= 3.6D-16, 5.6D-16, -1.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.377096 1 As dyz 26 1.087822 1 As dxz + 22 -0.322843 1 As dyz 20 -0.255026 1 As dxz + 25 -0.170805 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.160063D+00 + MO Center= -1.3D-16, -2.7D-16, -1.7D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.407529 1 As s 24 -1.816321 1 As dxx + 27 -1.816321 1 As dyy 29 -1.816321 1 As dzz + 4 0.773484 1 As s 3 -0.613561 1 As s + 2 0.178629 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 8 9 7 10 + overlap 1.000 1.000 0.842 0.846 0.974 1.000 0.926 0.835 0.786 0.974 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 13 11 14 15 18 17 16 20 21 + overlap 0.955 0.920 0.983 0.921 0.998 0.706 0.936 0.748 0.976 0.756 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 25 23 24 27 26 28 29 + overlap 0.767 0.998 0.981 0.784 0.891 0.678 0.801 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7544 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.86E-4 2.88E-4 2.89E-4 4.82E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.47E-2 6.70E-2 6.75E-2 6.75E-2 6.75E-2 6.75E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.64 0.65 0.65 0.65 0.65 0.65 0.11 0.0 0.0 0.0 +dft:xcrho 54 63 66 0.10 0.10 0.11 0.10 0.11 0.11 1.64E-3 0.0 0.0 0.0 +dft:tabcd 54 63 66 0.14 0.15 0.16 0.15 0.15 0.16 2.39E-3 0.0 0.0 0.0 +dft:ebf 54 63 66 4.10E-2 4.57E-2 4.90E-2 4.51E-2 4.63E-2 4.82E-2 7.30E-4 0.0 0.0 0.0 +dft:excf 54 63 66 0.16 0.16 0.17 0.15 0.16 0.17 2.53E-3 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 1.76E-3 1.76E-3 1.76E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.58E-5 4.79E-5 5.05E-5 8.42E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.75E-3 3.00E-3 1.47E-3 1.47E-3 1.47E-3 1.23E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.75E-3 5.00E-3 4.80E-3 4.80E-3 4.81E-3 8.01E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.64 0.65 0.65 0.66 0.66 0.66 0.11 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.75E-3 5.00E-3 3.70E-3 3.79E-3 3.83E-3 4.21E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.75E-3 1.00E-2 9.82E-3 9.84E-3 9.85E-3 9.85E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.72 0.73 0.73 0.75 0.75 0.75 0.75 0.0 0.0 0.0 +dft:total 1 1 1 0.73 0.74 0.75 0.76 0.76 0.76 0.76 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F T 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F T T F 0.000000 1.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 T T F F F 1.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.000 + HCTH407 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 72.4 + Time prior to 1st pass: 72.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2236.5386365801 -2.24D+03 2.42D-02 1.53D-01 72.6 + 1.70D-02 1.40D-01 + d= 0,ls=0.0,diis 2 -2236.5662100415 -2.76D-02 8.70D-03 6.93D-03 72.7 + 6.55D-03 3.91D-03 + d= 0,ls=0.0,diis 3 -2236.5687730098 -2.56D-03 2.56D-03 2.04D-03 72.8 + 5.18D-03 2.41D-03 + d= 0,ls=0.0,diis 4 -2236.5701800482 -1.41D-03 6.24D-05 5.92D-07 72.9 + 1.21D-03 3.19D-05 + d= 0,ls=0.0,diis 5 -2236.5701924861 -1.24D-05 3.18D-05 1.71D-07 73.0 + 2.35D-04 2.03D-06 + Resetting Diis + d= 0,ls=0.0,diis 6 -2236.5701935356 -1.05D-06 5.23D-06 3.92D-09 73.1 + 2.31D-05 2.21D-08 + d= 0,ls=0.0,diis 7 -2236.5701935474 -1.18D-08 4.16D-07 1.82D-11 73.2 + 1.90D-06 6.99D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2236.570193547354 + One electron energy = -3112.603624495201 + Coulomb energy = 960.174054536058 + Exchange-Corr. energy = -84.140623588211 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000008244 + + Total iterative time = 0.8s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.787359D+01 + MO Center= 6.1D-17, 4.4D-18, -6.5D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.743444 1 As px 8 -0.658563 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.866305D+00 + MO Center= -6.6D-17, -4.2D-17, -4.2D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.137357 1 As s 2 -0.488119 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.973148D+00 + MO Center= 1.7D-16, 4.7D-17, 1.8D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.831298 1 As py 11 -0.696480 1 As pz + 7 0.331714 1 As py 8 -0.277917 1 As pz + + Vector 8 Occ=1.000000D+00 E=-4.973148D+00 + MO Center= -6.4D-17, 1.7D-16, -8.9D-19, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.808299 1 As pz 10 0.683875 1 As py + 8 0.322536 1 As pz 7 0.272887 1 As py + 9 0.235924 1 As px + + Vector 9 Occ=1.000000D+00 E=-4.973148D+00 + MO Center= 1.9D-16, 5.2D-17, -2.1D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.058528 1 As px 6 0.422385 1 As px + 11 -0.195605 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.622423D+00 + MO Center= -7.2D-17, -4.9D-17, 1.7D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.873262 1 As dyy 18 0.840798 1 As dxx + + Vector 11 Occ=1.000000D+00 E=-1.622423D+00 + MO Center= 1.7D-17, -1.3D-16, -1.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.636794 1 As dyz 19 -0.448186 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.622423D+00 + MO Center= -8.3D-18, 9.2D-18, -2.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.244783 1 As dxz 23 -0.651983 1 As dzz + 18 0.366497 1 As dxx 19 -0.312293 1 As dxy + 21 0.285487 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-1.622423D+00 + MO Center= -8.2D-17, -1.7D-17, -7.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.133023 1 As dxz 23 0.728696 1 As dzz + 21 -0.368753 1 As dyy 18 -0.359944 1 As dxx + 22 0.224401 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.622423D+00 + MO Center= -7.6D-17, -2.0D-16, -8.1D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.621048 1 As dxy 22 0.444946 1 As dyz + 20 0.304644 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-5.544601D-01 + MO Center= -1.1D-15, -5.0D-16, -1.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.666638 1 As s 3 -0.413784 1 As s + 5 0.396765 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.247429D-01 + MO Center= -1.1D-15, -1.1D-15, -3.9D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.854272 1 As pz 11 -0.331743 1 As pz + 17 -0.265028 1 As pz + + Vector 17 Occ=1.000000D+00 E=-2.247429D-01 + MO Center= -2.5D-16, -5.5D-16, -9.6D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.635806 1 As py 12 -0.571228 1 As px + 10 -0.246905 1 As py 9 0.221827 1 As px + 16 -0.197252 1 As py 15 0.177217 1 As px + + Vector 18 Occ=1.000000D+00 E=-2.247429D-01 + MO Center= 7.6D-16, 7.4D-16, -3.8D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.639167 1 As px 13 0.571166 1 As py + 9 -0.248210 1 As px 10 -0.221803 1 As py + 15 -0.198294 1 As px 16 -0.177198 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.616436D-01 + MO Center= -1.1D-13, -8.4D-14, -1.1D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.026860 1 As s 4 -1.755927 1 As s + 24 -0.538726 1 As dxx 27 -0.538726 1 As dyy + 29 -0.538726 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.673022D-01 + MO Center= -2.8D-15, 4.9D-15, 1.4D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.201200 1 As pz 14 1.026273 1 As pz + 16 0.405276 1 As py 13 0.346257 1 As py + 11 -0.278585 1 As pz 15 -0.245812 1 As px + 12 -0.210015 1 As px + + Vector 21 Occ=0.000000D+00 E= 1.673022D-01 + MO Center= 9.3D-14, -1.4D-14, 2.4D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.237261 1 As px 12 1.057082 1 As px + 17 0.317275 1 As pz 9 -0.286948 1 As px + 14 0.271071 1 As pz 16 -0.189938 1 As py + 13 -0.162278 1 As py + + Vector 22 Occ=0.000000D+00 E= 1.673022D-01 + MO Center= 2.1D-14, 9.4D-14, -2.7D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.211292 1 As py 13 1.034895 1 As py + 17 -0.352149 1 As pz 14 -0.300867 1 As pz + 10 -0.280925 1 As py 15 0.276255 1 As px + 12 0.236025 1 As px + + Vector 23 Occ=0.000000D+00 E= 3.201189D-01 + MO Center= 7.4D-16, 1.1D-16, 1.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.345094 1 As dxz 25 1.085778 1 As dxy + 20 -0.326209 1 As dxz 28 -0.276804 1 As dyz + 19 -0.263320 1 As dxy + + Vector 24 Occ=0.000000D+00 E= 3.201189D-01 + MO Center= 9.3D-17, 9.1D-17, 3.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.913848 1 As dyy 25 -0.628020 1 As dxy + 24 -0.489402 1 As dxx 29 -0.424446 1 As dzz + 28 -0.403318 1 As dyz 26 0.248551 1 As dxz + 21 -0.221624 1 As dyy 19 0.152306 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 3.201189D-01 + MO Center= 5.3D-16, 1.3D-16, -1.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.918267 1 As dzz 24 -0.737258 1 As dxx + 28 -0.389362 1 As dyz 25 -0.371123 1 As dxy + 23 -0.222696 1 As dzz 27 -0.181009 1 As dyy + 18 0.178798 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 3.201189D-01 + MO Center= -9.1D-17, 6.4D-16, 3.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.151381 1 As dyz 25 0.813039 1 As dxy + 26 -0.581124 1 As dxz 24 -0.487527 1 As dxx + 27 0.394562 1 As dyy 22 -0.279230 1 As dyz + 19 -0.197176 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.201189D-01 + MO Center= 4.8D-16, 8.2D-16, 5.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.188216 1 As dyz 26 0.958975 1 As dxz + 25 -0.869676 1 As dxy 22 -0.288163 1 As dyz + 20 -0.232568 1 As dxz 19 0.210912 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.113070D+00 + MO Center= 1.2D-16, 1.3D-16, 4.5D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.509224 1 As s 24 -1.832076 1 As dxx + 27 -1.832076 1 As dyy 29 -1.832076 1 As dzz + 4 0.725263 1 As s 3 -0.637043 1 As s + 2 0.175565 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.786886D+01 + MO Center= -1.4D-17, 4.4D-18, 9.9D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.855773 1 As pz 7 0.368433 1 As py + 6 -0.344267 1 As px + + Vector 6 Occ=1.000000D+00 E=-6.862126D+00 + MO Center= -3.2D-16, 1.3D-16, 7.1D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136432 1 As s 2 -0.488399 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.968034D+00 + MO Center= 1.4D-16, -1.1D-16, 1.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.773266 1 As px 10 -0.759595 1 As py + 6 0.308513 1 As px 7 -0.303059 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.968034D+00 + MO Center= 1.7D-16, 5.6D-17, -1.4D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.672501 1 As px 10 0.642231 1 As py + 11 -0.559923 1 As pz 6 0.268310 1 As px + 7 0.256233 1 As py 8 -0.223395 1 As pz + + Vector 9 Occ=1.000000D+00 E=-4.968034D+00 + MO Center= -2.7D-17, -1.1D-16, 2.9D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.928123 1 As pz 10 0.434494 1 As py + 8 0.370297 1 As pz 9 0.357816 1 As px + 7 0.173352 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.612192D+00 + MO Center= -3.7D-17, 6.7D-17, 4.1D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.893593 1 As dxx 21 -0.820899 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.612192D+00 + MO Center= -2.2D-18, -1.5D-17, -2.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.702828 1 As dyz 19 0.195794 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.612192D+00 + MO Center= 2.2D-17, 8.9D-19, -1.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.705556 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.612192D+00 + MO Center= 3.2D-17, 1.4D-18, -1.5D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.979612 1 As dzz 21 -0.547990 1 As dyy + 18 -0.431622 1 As dxx 19 -0.169824 1 As dxy + 20 -0.167309 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.612192D+00 + MO Center= -3.2D-17, 6.1D-17, -4.0D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.697596 1 As dxy 22 -0.201824 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-4.439727D-01 + MO Center= -7.2D-16, -9.1D-16, 4.3D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.730770 1 As s 4 0.577432 1 As s + 3 -0.454257 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.412868D-01 + MO Center= -6.8D-17, -1.4D-17, 4.2D-16, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.491784 1 As px 15 -0.458944 1 As px + 14 0.307021 1 As pz 17 -0.286519 1 As pz + 9 -0.214151 1 As px + + Vector 17 Occ=0.000000D+00 E=-1.412868D-01 + MO Center= -5.5D-16, -1.4D-16, 2.0D-16, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.501454 1 As pz 17 -0.467969 1 As pz + 12 -0.304982 1 As px 15 0.284616 1 As px + 11 -0.218362 1 As pz + + Vector 18 Occ=0.000000D+00 E=-1.412868D-01 + MO Center= -2.8D-16, -7.5D-17, -1.5D-16, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.578383 1 As py 16 -0.539760 1 As py + 10 -0.251861 1 As py + + Vector 19 Occ=0.000000D+00 E= 9.176887D-02 + MO Center= -1.8D-14, 5.0D-15, -6.0D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.286570 1 As s 4 -1.713778 1 As s + 24 -0.698040 1 As dxx 27 -0.698040 1 As dyy + 29 -0.698040 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.640872D-01 + MO Center= 1.3D-14, 2.1D-15, 1.1D-14, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.973434 1 As px 15 0.920581 1 As px + 14 0.795129 1 As pz 17 0.751957 1 As pz + 9 -0.280550 1 As px 11 -0.229162 1 As pz + 13 0.163982 1 As py 16 0.155078 1 As py + + Vector 21 Occ=0.000000D+00 E= 1.640872D-01 + MO Center= 4.0D-15, 9.8D-16, -5.0D-15, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.985076 1 As pz 17 0.931592 1 As pz + 12 -0.768798 1 As px 15 -0.727056 1 As px + 11 -0.283906 1 As pz 9 0.221573 1 As px + 13 -0.212759 1 As py 16 -0.201208 1 As py + + Vector 22 Occ=0.000000D+00 E= 1.640872D-01 + MO Center= 1.7D-15, -7.7D-15, -4.7D-16, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.238764 1 As py 16 1.171505 1 As py + 10 -0.357020 1 As py 12 -0.260901 1 As px + 15 -0.246735 1 As px + + Vector 23 Occ=0.000000D+00 E= 4.491986D-01 + MO Center= -1.9D-16, 6.1D-17, -5.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.295113 1 As dxz 28 -0.735987 1 As dyz + 27 -0.519672 1 As dyy 29 0.400194 1 As dzz + 20 -0.303247 1 As dxz 22 0.172329 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 4.491986D-01 + MO Center= 4.9D-16, -4.6D-16, 1.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.389188 1 As dxy 27 -0.521736 1 As dyy + 29 0.437878 1 As dzz 28 0.394316 1 As dyz + 19 -0.325274 1 As dxy 26 -0.320799 1 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.491986D-01 + MO Center= 5.7D-16, 2.5D-17, -1.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.928679 1 As dxx 29 -0.768088 1 As dzz + 26 0.280724 1 As dxz 25 0.279270 1 As dxy + 18 -0.217447 1 As dxx 23 0.179845 1 As dzz + 27 -0.160591 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 4.491986D-01 + MO Center= 1.6D-16, 3.4D-16, 7.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.963950 1 As dxz 25 0.903976 1 As dxy + 27 0.669996 1 As dyy 24 -0.399515 1 As dxx + 29 -0.270480 1 As dzz 20 -0.225706 1 As dxz + 19 -0.211663 1 As dxy 21 -0.156877 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 4.491986D-01 + MO Center= 1.9D-16, 4.3D-16, 1.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.547751 1 As dyz 26 0.584773 1 As dxz + 25 -0.531945 1 As dxy 22 -0.362401 1 As dyz + 29 0.168485 1 As dzz 27 -0.162626 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.158236D+00 + MO Center= 4.7D-16, -1.5D-16, 2.4D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.220472 1 As s 24 -1.780290 1 As dxx + 27 -1.780290 1 As dyy 29 -1.780290 1 As dzz + 4 0.856393 1 As s 3 -0.595932 1 As s + 2 0.183348 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 9 7 10 + overlap 1.000 1.000 0.697 0.802 0.836 1.000 0.771 0.961 0.772 0.994 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 12 14 15 17 16 18 19 21 + overlap 0.902 0.693 0.715 0.879 0.997 0.848 0.707 0.768 0.994 0.766 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 22 26 24 25 23 27 28 29 + overlap 0.849 0.837 0.776 0.805 0.920 0.695 0.935 0.996 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7562 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 0.0 0.0 0.0 3.31E-4 3.31E-4 3.32E-4 4.74E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.50E-2 6.70E-2 6.82E-2 6.82E-2 6.82E-2 6.82E-2 0.0 0.0 0.0 +dft: xc 7 7 7 0.74 0.75 0.76 0.76 0.76 0.76 0.11 0.0 0.0 0.0 +dft:xcrho 49 73 105 0.11 0.12 0.13 0.12 0.12 0.13 1.19E-3 0.0 0.0 0.0 +dft:tabcd 49 73 105 0.16 0.18 0.19 0.16 0.18 0.19 1.78E-3 0.0 0.0 0.0 +dft:ebf 49 73 105 5.00E-2 5.22E-2 5.40E-2 5.15E-2 5.36E-2 5.55E-2 5.29E-4 0.0 0.0 0.0 +dft:excf 49 73 105 0.18 0.19 0.19 0.19 0.19 0.19 1.82E-3 0.0 0.0 0.0 +dft:diag 15 15 15 1.00E-3 1.50E-3 2.00E-3 2.05E-3 2.05E-3 2.05E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 5.58E-5 5.67E-5 5.96E-5 8.51E-6 0.0 0.0 0.0 +dft:bld12 14 14 14 4.00E-3 4.75E-3 5.00E-3 1.72E-3 1.72E-3 1.72E-3 1.23E-4 0.0 0.0 0.0 +dft:diis 7 7 7 5.00E-3 5.75E-3 6.00E-3 5.90E-3 5.90E-3 5.90E-3 8.43E-4 0.0 0.0 0.0 +dft:fockb 7 7 7 0.74 0.75 0.76 0.76 0.76 0.76 0.11 0.0 0.0 0.0 +dft:dgemm 106 106 106 3.00E-3 3.75E-3 4.00E-3 4.29E-3 4.39E-3 4.44E-3 4.19E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.25E-3 9.00E-3 9.91E-3 9.92E-3 9.93E-3 9.93E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.82 0.84 0.85 0.86 0.86 0.86 0.86 0.0 0.0 0.0 +dft:total 1 1 1 0.84 0.85 0.86 0.87 0.87 0.87 0.87 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.66D+02 + with a timing overhead of 4.66D-05s + + + Task times cpu: 0.9s wall: 0.9s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F T 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F T T F 0.000000 1.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 T T F F F 1.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.000 + HCTH407+ Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 73.3 + Time prior to 1st pass: 73.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2236.5506540576 -2.24D+03 2.43D-02 1.46D-01 73.4 + 2.08D-02 1.36D-01 + d= 0,ls=0.0,diis 2 -2236.5799134447 -2.93D-02 8.57D-03 6.71D-03 73.5 + 4.87D-03 3.48D-03 + d= 0,ls=0.0,diis 3 -2236.5822763385 -2.36D-03 2.54D-03 1.89D-03 73.6 + 4.71D-03 2.21D-03 + d= 0,ls=0.0,diis 4 -2236.5835119398 -1.24D-03 5.51D-05 4.27D-07 73.8 + 1.69D-03 5.65D-05 + d= 0,ls=0.0,diis 5 -2236.5835351262 -2.32D-05 4.06D-05 2.70D-07 73.9 + 3.54D-04 4.76D-06 + Resetting Diis + d= 0,ls=0.0,diis 6 -2236.5835374611 -2.33D-06 7.84D-06 7.42D-09 74.0 + 1.29D-05 1.59D-08 + d= 0,ls=0.0,diis 7 -2236.5835374708 -9.69D-09 3.97D-07 1.47D-11 74.1 + 2.10D-06 7.02D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2236.583537470811 + One electron energy = -3112.559369083896 + Coulomb energy = 960.131392822718 + Exchange-Corr. energy = -84.155561209633 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000008161 + + Total iterative time = 0.8s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.787266D+01 + MO Center= -3.2D-17, 4.1D-17, 1.8D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.836278 1 As px 7 0.534163 1 As py + + Vector 6 Occ=1.000000D+00 E=-6.868606D+00 + MO Center= 6.4D-17, 1.4D-16, 7.7D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.137999 1 As s 2 -0.488098 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.974230D+00 + MO Center= 4.7D-17, -3.4D-16, 1.6D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.049692 1 As py 7 0.418832 1 As py + 11 -0.262359 1 As pz + + Vector 8 Occ=1.000000D+00 E=-4.974230D+00 + MO Center= -3.9D-16, 4.5D-17, 7.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.055084 1 As px 6 0.420984 1 As px + 11 -0.251930 1 As pz + + Vector 9 Occ=1.000000D+00 E=-4.974230D+00 + MO Center= -1.7D-17, -7.3D-17, -1.3D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.022078 1 As pz 8 0.407814 1 As pz + 10 0.273527 1 As py 9 0.239757 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.621744D+00 + MO Center= 1.4D-17, 7.8D-17, -2.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.928683 1 As dyy 18 -0.764207 1 As dxx + 23 -0.164476 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.621744D+00 + MO Center= 1.0D-16, 4.9D-17, -1.8D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.591550 1 As dyz 19 -0.454854 1 As dxy + 20 0.422882 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.621744D+00 + MO Center= 4.4D-17, 3.9D-17, -5.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957300 1 As dzz 18 -0.620723 1 As dxx + 21 -0.336577 1 As dyy 20 -0.252763 1 As dxz + 22 0.224560 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.621744D+00 + MO Center= -3.1D-17, 1.9D-17, -5.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.187127 1 As dxy 20 -1.067840 1 As dxz + 22 0.602828 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.621744D+00 + MO Center= 7.4D-17, -6.2D-17, -5.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.251507 1 As dxz 19 1.152374 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-5.512330D-01 + MO Center= -3.4D-16, 2.2D-16, 1.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.667307 1 As s 3 -0.411494 1 As s + 5 0.390621 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.216087D-01 + MO Center= -1.4D-15, -8.9D-16, -1.7D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.841005 1 As pz 11 -0.326240 1 As pz + 17 -0.259240 1 As pz 12 0.164354 1 As px + + Vector 17 Occ=1.000000D+00 E=-2.216087D-01 + MO Center= -2.1D-16, -1.3D-15, 6.7D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.811546 1 As py 10 -0.314812 1 As py + 12 -0.260315 1 As px 16 -0.250159 1 As py + + Vector 18 Occ=1.000000D+00 E=-2.216087D-01 + MO Center= -2.3D-16, 2.6D-16, 3.6D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.801709 1 As px 9 -0.310997 1 As px + 13 0.275128 1 As py 15 -0.247127 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.682369D-01 + MO Center= -1.0D-12, -5.8D-13, 7.9D-12, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.026756 1 As s 4 -1.755607 1 As s + 24 -0.538521 1 As dxx 27 -0.538521 1 As dyy + 29 -0.538521 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.684333D-01 + MO Center= -2.6D-12, -5.6D-13, -1.6D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.078670 1 As px 12 0.920638 1 As px + 17 0.671877 1 As pz 14 0.573443 1 As pz + 9 -0.249679 1 As px 16 0.230918 1 As py + 13 0.197087 1 As py 11 -0.155519 1 As pz + + Vector 21 Occ=0.000000D+00 E= 1.684333D-01 + MO Center= 3.8D-12, -7.2D-13, -5.9D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.077950 1 As pz 14 0.920024 1 As pz + 15 -0.699423 1 As px 12 -0.596953 1 As px + 11 -0.249512 1 As pz 9 0.161895 1 As px + + Vector 22 Occ=0.000000D+00 E= 1.684333D-01 + MO Center= -1.8D-13, 1.9D-12, -3.4D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.264059 1 As py 13 1.078867 1 As py + 10 -0.292591 1 As py 17 -0.234254 1 As pz + 14 -0.199935 1 As pz + + Vector 23 Occ=0.000000D+00 E= 3.223723D-01 + MO Center= 1.0D-15, 3.9D-16, -1.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.877641 1 As dxx 26 -0.628305 1 As dxz + 29 -0.588120 1 As dzz 28 0.474333 1 As dyz + 25 -0.329893 1 As dxy 27 -0.289522 1 As dyy + 18 -0.212519 1 As dxx 20 0.152142 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 3.223723D-01 + MO Center= 5.6D-16, -4.1D-20, -8.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.046136 1 As dxy 29 -0.695117 1 As dzz + 26 0.645790 1 As dxz 27 0.492636 1 As dyy + 28 -0.288643 1 As dyz 19 -0.253319 1 As dxy + 24 0.202482 1 As dxx 23 0.168321 1 As dzz + 20 -0.156376 1 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.223723D-01 + MO Center= -1.6D-16, 2.4D-16, -1.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.274154 1 As dxy 28 0.954736 1 As dyz + 26 -0.395508 1 As dxz 29 0.345412 1 As dzz + 27 -0.313390 1 As dyy 19 -0.308533 1 As dxy + 22 -0.231187 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.223723D-01 + MO Center= 7.2D-16, 6.1D-16, -5.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.252924 1 As dxz 28 1.153931 1 As dyz + 25 -0.473395 1 As dxy 20 -0.303392 1 As dxz + 22 -0.279422 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 3.223723D-01 + MO Center= 1.5D-16, -3.3D-16, 7.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 -0.786039 1 As dyy 26 0.768412 1 As dxz + 28 -0.759689 1 As dyz 24 0.479111 1 As dxx + 29 0.306928 1 As dzz 25 0.278768 1 As dxy + 21 0.190337 1 As dyy 20 -0.186069 1 As dxz + 22 0.183957 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.116636D+00 + MO Center= 1.5D-16, 4.2D-16, 7.4D-18, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.510272 1 As s 24 -1.832305 1 As dxx + 27 -1.832305 1 As dyy 29 -1.832305 1 As dzz + 4 0.726411 1 As s 3 -0.636197 1 As s + 2 0.175773 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.786780D+01 + MO Center= -2.3D-17, -2.5D-17, -6.7D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.644046 1 As px 7 0.566235 1 As py + 8 0.501210 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.865226D+00 + MO Center= 3.7D-17, -1.9D-17, 7.0D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136804 1 As s 2 -0.488384 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.969929D+00 + MO Center= 1.8D-17, -7.6D-17, 6.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.973404 1 As pz 9 0.433644 1 As px + 8 0.388337 1 As pz 10 0.207132 1 As py + 6 0.173001 1 As px + + Vector 8 Occ=1.000000D+00 E=-4.969929D+00 + MO Center= 7.3D-17, -3.0D-17, 6.5D-18, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.953255 1 As px 11 -0.471174 1 As pz + 6 0.380299 1 As px 10 0.218553 1 As py + 8 -0.187974 1 As pz + + Vector 9 Occ=1.000000D+00 E=-4.969929D+00 + MO Center= -1.5D-17, 1.1D-17, -1.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.042975 1 As py 7 0.416093 1 As py + 9 -0.285873 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.612218D+00 + MO Center= -1.2D-16, 7.3D-17, -5.6D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.902293 1 As dxx 21 -0.808900 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.612218D+00 + MO Center= -6.4D-17, -1.0D-17, -2.7D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.968906 1 As dzz 21 -0.555040 1 As dyy + 18 -0.413866 1 As dxx 20 0.354605 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.612218D+00 + MO Center= -3.4D-17, 1.9D-17, -5.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.548615 1 As dxz 22 -0.636176 1 As dyz + 19 0.215994 1 As dxy 23 -0.184959 1 As dzz + + Vector 13 Occ=1.000000D+00 E=-1.612218D+00 + MO Center= -2.5D-17, -5.6D-17, 3.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.425889 1 As dyz 19 0.848658 1 As dxy + 20 0.445697 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.612218D+00 + MO Center= 2.4D-17, 7.4D-17, -1.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.481485 1 As dxy 22 -0.723873 1 As dyz + 20 -0.481969 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-4.388350D-01 + MO Center= -4.9D-16, 5.2D-16, 1.6D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.781401 1 As s 4 0.550712 1 As s + 3 -0.459041 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.418646D-01 + MO Center= -1.6D-16, 4.1D-17, 2.7D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.567119 1 As pz 14 0.556475 1 As pz + 11 -0.245896 1 As pz + + Vector 17 Occ=0.000000D+00 E=-1.418646D-01 + MO Center= -1.1D-16, -1.2D-16, 3.9D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.478618 1 As py 13 0.469635 1 As py + 15 0.307096 1 As px 12 -0.301332 1 As px + 10 -0.207523 1 As py + + Vector 18 Occ=0.000000D+00 E=-1.418646D-01 + MO Center= -2.0D-15, -1.2D-15, 4.5D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.483971 1 As px 12 0.474887 1 As px + 16 -0.304235 1 As py 13 0.298525 1 As py + 9 -0.209844 1 As px + + Vector 19 Occ=0.000000D+00 E= 8.158902D-02 + MO Center= 2.0D-15, 9.3D-16, 1.7D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.274580 1 As s 4 -1.723110 1 As s + 24 -0.696210 1 As dxx 27 -0.696210 1 As dyy + 29 -0.696210 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.689500D-01 + MO Center= 2.2D-16, 7.4D-17, 4.3D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.277379 1 As px 15 1.185634 1 As px + 9 -0.369705 1 As px + + Vector 21 Occ=0.000000D+00 E= 1.689500D-01 + MO Center= 2.9D-17, -2.6D-17, -3.5D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.278963 1 As pz 17 1.187105 1 As pz + 11 -0.370163 1 As pz + + Vector 22 Occ=0.000000D+00 E= 1.689500D-01 + MO Center= -8.8D-17, -8.1D-18, -8.6D-19, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.277641 1 As py 16 1.185877 1 As py + 10 -0.369780 1 As py + + Vector 23 Occ=0.000000D+00 E= 4.520636D-01 + MO Center= -3.0D-17, 8.8D-19, -4.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.296774 1 As dyz 26 -1.087133 1 As dxz + 25 0.322941 1 As dxy 22 -0.302847 1 As dyz + 20 0.253888 1 As dxz 29 0.231769 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 4.520636D-01 + MO Center= 5.3D-16, -2.9D-16, -8.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.722019 1 As dxy 19 -0.402158 1 As dxy + 26 0.343214 1 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.520636D-01 + MO Center= 3.0D-16, 2.1D-17, -1.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.958333 1 As dxx 29 -0.725263 1 As dzz + 26 -0.312020 1 As dxz 27 -0.233070 1 As dyy + 18 -0.223808 1 As dxx 28 0.177331 1 As dyz + 23 0.169377 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 4.520636D-01 + MO Center= 1.3D-16, -1.2D-16, -5.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.942137 1 As dyy 29 -0.664536 1 As dzz + 28 0.500376 1 As dyz 24 -0.277602 1 As dxx + 26 0.241687 1 As dxz 21 -0.220025 1 As dyy + 23 0.155195 1 As dzz + + Vector 27 Occ=0.000000D+00 E= 4.520636D-01 + MO Center= -2.1D-16, -1.0D-16, -2.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.294173 1 As dxz 28 1.072594 1 As dyz + 20 -0.302239 1 As dxz 27 -0.292840 1 As dyy + 22 -0.250492 1 As dyz 25 -0.218383 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.161743D+00 + MO Center= -1.6D-18, 4.0D-17, 4.6D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.220861 1 As s 24 -1.780784 1 As dxx + 27 -1.780784 1 As dyy 29 -1.780784 1 As dzz + 4 0.857199 1 As s 3 -0.592568 1 As s + 2 0.183539 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 8 7 10 + overlap 1.000 1.000 0.937 0.904 0.875 1.000 0.970 0.958 0.981 0.965 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 11 14 12 15 16 17 18 19 20 + overlap 0.707 0.897 0.616 0.711 0.996 0.929 0.908 0.940 0.993 0.807 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 25 24 23 27 26 28 29 + overlap 0.798 0.952 0.949 0.652 0.738 0.951 0.742 0.996 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7587 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 1.00E-3 1.75E-3 2.00E-3 3.52E-4 3.54E-4 3.55E-4 5.07E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.50E-2 6.67E-2 6.80E-2 6.76E-2 6.76E-2 6.76E-2 6.76E-2 0.0 0.0 0.0 +dft: xc 7 7 7 0.75 0.75 0.76 0.76 0.76 0.76 0.11 0.0 0.0 0.0 +dft:xcrho 56 73 84 0.12 0.12 0.13 0.12 0.12 0.12 1.47E-3 0.0 0.0 0.0 +dft:tabcd 56 73 84 0.16 0.17 0.18 0.16 0.17 0.18 2.14E-3 0.0 0.0 0.0 +dft:ebf 56 73 84 4.90E-2 5.42E-2 6.00E-2 5.22E-2 5.36E-2 5.60E-2 6.67E-4 0.0 0.0 0.0 +dft:excf 56 73 84 0.18 0.19 0.20 0.18 0.19 0.20 2.38E-3 0.0 0.0 0.0 +dft:diag 15 15 15 0.0 7.50E-4 1.00E-3 2.06E-3 2.06E-3 2.06E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 5.25E-5 5.48E-5 5.79E-5 8.28E-6 0.0 0.0 0.0 +dft:bld12 14 14 14 0.0 0.0 0.0 1.69E-3 1.69E-3 1.69E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 7 7 7 4.00E-3 4.00E-3 4.00E-3 5.92E-3 5.92E-3 5.92E-3 8.46E-4 0.0 0.0 0.0 +dft:fockb 7 7 7 0.75 0.75 0.76 0.76 0.76 0.76 0.11 0.0 0.0 0.0 +dft:dgemm 106 106 106 3.00E-3 3.00E-3 3.00E-3 4.28E-3 4.38E-3 4.42E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 6.00E-3 9.00E-3 9.77E-3 9.79E-3 9.79E-3 9.79E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.83 0.84 0.84 0.85 0.85 0.85 0.85 0.0 0.0 0.0 +dft:total 1 1 1 0.84 0.85 0.86 0.87 0.87 0.87 0.87 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.66D+02 + with a timing overhead of 1.86D-04s + + + Task times cpu: 0.9s wall: 0.9s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F T 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F T T F 0.000000 1.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 T T F F F 1.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.000 + HCTHP1/4 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 74.2 + Time prior to 1st pass: 74.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.3865968250 -2.24D+03 2.33D-02 1.97D-01 74.3 + 7.26D-03 1.78D-01 + d= 0,ls=0.0,diis 2 -2235.4097476923 -2.32D-02 9.35D-03 6.16D-03 74.4 + 5.78D-03 3.66D-03 + d= 0,ls=0.0,diis 3 -2235.4130700274 -3.32D-03 2.92D-03 2.29D-03 74.5 + 1.51D-03 1.61D-03 + d= 0,ls=0.0,diis 4 -2235.4142522795 -1.18D-03 2.00D-04 3.89D-06 74.6 + 4.89D-05 1.49D-06 + d= 0,ls=0.0,diis 5 -2235.4142552087 -2.93D-06 4.81D-06 8.91D-09 74.7 + 2.18D-05 2.19D-08 + d= 0,ls=0.0,diis 6 -2235.4142552250 -1.63D-08 4.94D-07 2.78D-11 74.8 + 3.17D-07 2.89D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.414255224970 + One electron energy = -3112.030978891798 + Coulomb energy = 959.560639425432 + Exchange-Corr. energy = -82.943915758605 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000008996 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.775966D+01 + MO Center= -6.6D-18, -3.0D-17, -1.8D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.642947 1 As px 8 0.603737 1 As pz + 7 -0.456179 1 As py + + Vector 6 Occ=1.000000D+00 E=-6.850428D+00 + MO Center= -1.7D-16, 3.1D-17, -9.7D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136708 1 As s 2 -0.488047 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.959784D+00 + MO Center= -1.3D-16, 3.9D-18, 3.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.978993 1 As pz 9 -0.441534 1 As px + 8 0.391325 1 As pz 6 -0.176491 1 As px + + Vector 8 Occ=1.000000D+00 E=-4.959784D+00 + MO Center= 1.9D-16, -6.2D-17, -2.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.028796 1 As py 7 0.411232 1 As py + 9 0.340745 1 As px + + Vector 9 Occ=1.000000D+00 E=-4.959784D+00 + MO Center= 3.2D-16, -8.0D-18, 1.7D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.929230 1 As px 11 0.464867 1 As pz + 6 0.371434 1 As px 10 -0.308154 1 As py + 8 0.185818 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.619031D+00 + MO Center= -4.1D-17, 4.8D-17, -8.0D-19, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.855943 1 As dxx 21 -0.859418 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.619031D+00 + MO Center= 3.8D-17, -7.2D-17, -1.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.988263 1 As dzz 18 -0.497542 1 As dxx + 21 -0.490721 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.619031D+00 + MO Center= 4.0D-17, 2.8D-17, -9.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.246614 1 As dxz 22 1.104907 1 As dyz + 19 -0.409225 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.619031D+00 + MO Center= 6.3D-18, -2.9D-17, 2.9D-19, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.139898 1 As dxz 22 -0.979255 1 As dyz + 19 0.827230 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.619031D+00 + MO Center= -9.8D-17, -8.4D-17, -5.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.442139 1 As dxy 22 0.872816 1 As dyz + 20 -0.298365 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-5.833314D-01 + MO Center= 8.0D-16, -1.5D-15, 4.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.661199 1 As s 3 -0.414766 1 As s + 5 0.398770 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.549794D-01 + MO Center= 6.8D-16, -5.1D-16, 2.9D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.821010 1 As pz 11 -0.321791 1 As pz + 17 -0.269268 1 As pz 12 0.207246 1 As px + + Vector 17 Occ=1.000000D+00 E=-2.549794D-01 + MO Center= -2.3D-15, -4.8D-15, 7.1D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.719687 1 As py 12 0.440026 1 As px + 10 -0.282078 1 As py 16 -0.236037 1 As py + 9 -0.172466 1 As px + + Vector 18 Occ=1.000000D+00 E=-2.549794D-01 + MO Center= -6.3D-16, -7.8D-16, -5.8D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.693970 1 As px 13 -0.446160 1 As py + 9 -0.271998 1 As px 15 -0.227602 1 As px + 14 -0.193689 1 As pz 10 0.174870 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.255441D-01 + MO Center= -1.0D-13, -2.0D-14, -1.6D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.057085 1 As s 4 -1.749523 1 As s + 24 -0.555352 1 As dxx 27 -0.555352 1 As dyy + 29 -0.555352 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.305540D-01 + MO Center= 5.3D-15, 2.2D-14, -1.8D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.988182 1 As py 13 0.851931 1 As py + 17 -0.794531 1 As pz 14 -0.684981 1 As pz + 10 -0.233094 1 As py 15 0.230915 1 As px + 12 0.199076 1 As px 11 0.187415 1 As pz + + Vector 21 Occ=0.000000D+00 E= 1.305540D-01 + MO Center= -1.6D-15, 1.2D-14, 1.4D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.988161 1 As pz 14 0.851913 1 As pz + 16 0.820135 1 As py 13 0.707054 1 As py + 11 -0.233089 1 As pz 10 -0.193455 1 As py + + Vector 22 Occ=0.000000D+00 E= 1.305540D-01 + MO Center= 1.0D-13, -8.7D-15, 1.8D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.263234 1 As px 12 1.089059 1 As px + 9 -0.297974 1 As px 17 0.231006 1 As pz + 14 0.199155 1 As pz + + Vector 23 Occ=0.000000D+00 E= 2.905758D-01 + MO Center= -8.2D-16, 7.6D-16, 6.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.573006 1 As dxy 26 0.587796 1 As dxz + 19 -0.387517 1 As dxy 29 0.301009 1 As dzz + 27 -0.245092 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 2.905758D-01 + MO Center= 1.1D-16, 3.2D-16, 4.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.607071 1 As dyz 26 0.496205 1 As dxz + 22 -0.395909 1 As dyz 25 -0.333485 1 As dxy + 27 -0.227275 1 As dyy 29 0.203623 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 2.905758D-01 + MO Center= -5.3D-16, 2.4D-16, -1.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.587581 1 As dxz 28 -0.533397 1 As dyz + 25 -0.503169 1 As dxy 20 -0.391108 1 As dxz + 29 -0.151452 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 2.905758D-01 + MO Center= 2.9D-17, 3.5D-17, 6.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.857422 1 As dzz 27 -0.734431 1 As dyy + 25 -0.533756 1 As dxy 28 -0.505961 1 As dyz + 23 -0.211230 1 As dzz 21 0.180930 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 2.905758D-01 + MO Center= 4.0D-16, 3.9D-16, -1.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.009736 1 As dxx 27 -0.619469 1 As dyy + 29 -0.390267 1 As dzz 18 -0.248753 1 As dxx + 21 0.152609 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.079788D+00 + MO Center= 3.5D-16, 9.5D-17, 7.2D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.483774 1 As s 24 -1.827513 1 As dxx + 27 -1.827513 1 As dyy 29 -1.827513 1 As dzz + 4 0.741952 1 As s 3 -0.637212 1 As s + 2 0.178118 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.775507D+01 + MO Center= -1.5D-17, 8.8D-18, 2.1D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.875175 1 As pz 7 0.413454 1 As py + 6 -0.221601 1 As px + + Vector 6 Occ=1.000000D+00 E=-6.845501D+00 + MO Center= 6.9D-17, 2.1D-16, 1.9D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136145 1 As s 2 -0.488340 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.953823D+00 + MO Center= -4.8D-17, -1.0D-16, 2.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.894682 1 As pz 10 -0.606658 1 As py + 8 0.357567 1 As pz 7 -0.242456 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.953823D+00 + MO Center= 3.9D-17, -2.6D-16, -7.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.859109 1 As py 11 0.545584 1 As pz + 9 0.374882 1 As px 7 0.343350 1 As py + 8 0.218047 1 As pz + + Vector 9 Occ=1.000000D+00 E=-4.953823D+00 + MO Center= -4.4D-17, -1.5D-17, -2.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.013880 1 As px 6 0.405206 1 As px + 11 -0.279553 1 As pz 10 -0.264886 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.607546D+00 + MO Center= 4.0D-17, 9.9D-17, -5.0D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.962369 1 As dxx 21 -0.683256 1 As dyy + 23 -0.279113 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.607546D+00 + MO Center= -6.2D-18, -4.3D-17, 9.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.148898 1 As dyz 23 0.663292 1 As dzz + 21 -0.533618 1 As dyy 20 0.380751 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.607546D+00 + MO Center= -1.8D-17, -3.6D-17, 2.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.503233 1 As dxz 22 -0.758294 1 As dyz + 19 -0.256001 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.607546D+00 + MO Center= 5.9D-17, 3.8D-17, -6.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.008933 1 As dyz 20 0.726623 1 As dxz + 23 -0.651916 1 As dzz 21 0.471881 1 As dyy + 19 0.224495 1 As dxy 18 0.180035 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-1.607546D+00 + MO Center= 7.5D-18, 9.7D-17, 7.2D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.681696 1 As dxy 22 -0.183398 1 As dyz + 23 0.154649 1 As dzz 20 0.151645 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-4.648450D-01 + MO Center= 6.2D-16, -1.2D-15, 1.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.640748 1 As s 5 0.513738 1 As s + 3 -0.449796 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.413983D-01 + MO Center= 5.1D-16, -3.0D-17, -5.3D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.591932 1 As pz 13 -0.469889 1 As py + 17 -0.295264 1 As pz 11 -0.238818 1 As pz + 16 0.234388 1 As py 10 0.189579 1 As py + + Vector 17 Occ=0.000000D+00 E=-1.413983D-01 + MO Center= 5.1D-16, -6.2D-16, -3.2D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.594183 1 As py 14 0.470069 1 As pz + 16 -0.296387 1 As py 10 -0.239726 1 As py + 17 -0.234477 1 As pz 11 -0.189652 1 As pz + + Vector 18 Occ=0.000000D+00 E=-1.413983D-01 + MO Center= 2.1D-15, -3.4D-16, -4.2D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.755572 1 As px 15 -0.376890 1 As px + 9 -0.304839 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.929642D-01 + MO Center= -3.3D-13, -6.3D-13, 2.7D-12, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.066843 1 As s 4 -1.752418 1 As s + 24 -0.564816 1 As dxx 27 -0.564816 1 As dyy + 29 -0.564816 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.932631D-01 + MO Center= 4.3D-13, 3.9D-13, -2.7D-12, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.234611 1 As pz 14 1.147588 1 As pz + 11 -0.320516 1 As pz 15 -0.199063 1 As px + 12 -0.185032 1 As px 16 -0.177663 1 As py + 13 -0.165141 1 As py + + Vector 21 Occ=0.000000D+00 E= 1.932631D-01 + MO Center= -9.5D-15, 2.4D-13, 3.3D-14, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.250378 1 As py 13 1.162245 1 As py + 10 -0.324610 1 As py 17 0.171989 1 As pz + 14 0.159867 1 As pz + + Vector 22 Occ=0.000000D+00 E= 1.932631D-01 + MO Center= -9.4D-14, -1.5D-15, -1.5D-14, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.246355 1 As px 12 1.158505 1 As px + 9 -0.323565 1 As px 17 0.203985 1 As pz + 14 0.189607 1 As pz + + Vector 23 Occ=0.000000D+00 E= 4.164192D-01 + MO Center= -1.1D-15, 1.2D-16, -6.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.002786 1 As dzz 24 -0.613076 1 As dxx + 27 -0.389710 1 As dyy 23 -0.238026 1 As dzz + 28 0.207433 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 4.164192D-01 + MO Center= -2.7D-16, 4.4D-16, 2.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.612409 1 As dxy 26 0.705447 1 As dxz + 19 -0.382729 1 As dxy 20 -0.167448 1 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.164192D-01 + MO Center= 6.7D-17, 9.5D-17, -1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.428857 1 As dyz 26 0.993075 1 As dxz + 22 -0.339160 1 As dyz 25 -0.303999 1 As dxy + 20 -0.235721 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 4.164192D-01 + MO Center= -5.4D-16, 3.4D-16, -3.1D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.277615 1 As dxz 28 -1.011645 1 As dyz + 25 -0.643086 1 As dxy 20 -0.303261 1 As dxz + 22 0.240129 1 As dyz 19 0.152646 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.164192D-01 + MO Center= -2.1D-15, 1.9D-17, 1.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.937642 1 As dyy 24 -0.813311 1 As dxx + 21 -0.222563 1 As dyy 18 0.193051 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.157729D+00 + MO Center= -7.4D-17, -1.9D-16, -5.5D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.462457 1 As s 24 -1.825917 1 As dxx + 27 -1.825917 1 As dyy 29 -1.825917 1 As dzz + 4 0.737636 1 As s 3 -0.623192 1 As s + 2 0.176158 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 9 8 9 10 + overlap 1.000 1.000 0.834 0.888 0.930 1.000 0.646 0.861 0.760 0.955 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 12 14 15 16 16 18 19 20 + overlap 0.672 0.646 0.759 0.743 1.000 0.761 0.638 0.812 1.000 0.736 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 24 25 26 23 27 28 29 + overlap 0.735 0.992 0.932 0.918 0.904 0.735 0.869 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.84E-4 2.84E-4 2.85E-4 4.75E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.40E-2 6.55E-2 6.70E-2 6.75E-2 6.75E-2 6.75E-2 6.75E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.64 0.65 0.66 0.66 0.66 0.66 0.11 0.0 0.0 0.0 +dft:xcrho 42 61 78 9.50E-2 0.10 0.11 9.67E-2 0.10 0.11 1.37E-3 0.0 0.0 0.0 +dft:tabcd 42 61 78 0.14 0.14 0.15 0.14 0.15 0.15 1.95E-3 0.0 0.0 0.0 +dft:ebf 42 61 78 4.40E-2 4.67E-2 5.00E-2 4.40E-2 4.59E-2 4.84E-2 6.20E-4 0.0 0.0 0.0 +dft:excf 42 61 78 0.14 0.16 0.18 0.15 0.16 0.18 2.25E-3 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 1.76E-3 1.76E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.80E-5 5.13E-5 8.54E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.25E-3 2.00E-3 1.46E-3 1.46E-3 1.47E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.25E-3 6.00E-3 4.83E-3 4.83E-3 4.84E-3 8.06E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.64 0.65 0.66 0.66 0.66 0.66 0.11 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.50E-3 4.00E-3 3.70E-3 3.79E-3 3.83E-3 4.21E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 7.00E-3 1.00E-2 9.85E-3 9.86E-3 9.87E-3 9.87E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.72 0.73 0.73 0.75 0.75 0.75 0.75 0.0 0.0 0.0 +dft:total 1 1 1 0.74 0.74 0.75 0.76 0.76 0.76 0.76 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F T T F 0.000000 1.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 T T F F F 1.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PKZB metaGGA Exchange Functional 1.000 + PKZB99 metaGGA Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 74.9 + Time prior to 1st pass: 74.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2234.0116466845 -2.23D+03 1.98D-02 8.55D-02 75.1 + 6.29D-03 7.02D-02 + d= 0,ls=0.0,diis 2 -2234.0326731639 -2.10D-02 6.32D-03 2.69D-03 75.2 + 3.91D-03 1.12D-03 + d= 0,ls=0.0,diis 3 -2234.0343191091 -1.65D-03 1.80D-03 8.25D-04 75.3 + 9.57D-04 5.50D-04 + d= 0,ls=0.0,diis 4 -2234.0347492371 -4.30D-04 9.28D-05 1.79D-06 75.4 + 4.24D-05 1.53D-06 + d= 0,ls=0.0,diis 5 -2234.0347500657 -8.29D-07 2.56D-06 1.96D-09 75.6 + 4.66D-06 1.63D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2234.034750065651 + One electron energy = -3111.015635575515 + Coulomb energy = 958.498395135701 + Exchange-Corr. energy = -81.517509625837 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000010106 + + Total iterative time = 0.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.764934D+01 + MO Center= -3.5D-17, -5.0D-17, 4.9D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.749874 1 As py 8 -0.503850 1 As pz + 6 0.412018 1 As px + + Vector 6 Occ=1.000000D+00 E=-6.822631D+00 + MO Center= -7.8D-16, -1.6D-16, -3.6D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.137367 1 As s 2 -0.487539 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.910400D+00 + MO Center= 4.1D-16, -2.4D-16, 2.5D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.873333 1 As px 10 -0.625815 1 As py + 6 0.349146 1 As px 7 -0.250192 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.910400D+00 + MO Center= -1.2D-16, 3.7D-16, -5.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.061662 1 As pz 8 0.424438 1 As pz + 10 0.216058 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.910400D+00 + MO Center= 4.2D-18, 2.7D-16, -1.3D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.857749 1 As py 9 0.641169 1 As px + 7 0.342916 1 As py 6 0.256330 1 As px + 11 -0.165005 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.552748D+00 + MO Center= 2.3D-16, 2.3D-18, -1.8D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.880844 1 As dxx 21 -0.667932 1 As dyy + 22 0.618360 1 As dyz 23 -0.212911 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.552748D+00 + MO Center= 1.0D-16, -6.1D-17, -3.4D-16, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.534503 1 As dyz 18 -0.377437 1 As dxx + 20 0.311628 1 As dxz 23 0.268913 1 As dzz + 19 -0.184448 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.552748D+00 + MO Center= -1.9D-18, 1.2D-16, 1.0D-16, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.098751 1 As dxz 23 -0.708316 1 As dzz + 21 0.470362 1 As dyy 19 0.396638 1 As dxy + 18 0.237953 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-1.552748D+00 + MO Center= 4.4D-16, -1.8D-16, 9.2D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.265323 1 As dxz 23 0.552554 1 As dzz + 21 -0.519659 1 As dyy 22 -0.409225 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.552748D+00 + MO Center= 2.2D-16, 1.6D-16, -8.8D-18, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.650408 1 As dxy 23 0.234460 1 As dzz + 21 -0.174492 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-5.422077D-01 + MO Center= 4.9D-16, 2.5D-15, -1.5D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.639716 1 As s 5 0.412307 1 As s + 3 -0.409699 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.162095D-01 + MO Center= -1.4D-15, -3.8D-15, 4.7D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.644915 1 As pz 13 -0.520103 1 As py + 11 -0.254411 1 As pz 17 -0.228093 1 As pz + 10 0.205174 1 As py 16 0.183949 1 As py + + Vector 17 Occ=1.000000D+00 E=-2.162095D-01 + MO Center= 1.0D-15, 3.1D-15, 3.9D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.642505 1 As py 14 0.526480 1 As pz + 10 -0.253460 1 As py 16 -0.227240 1 As py + 11 -0.207690 1 As pz 17 -0.186205 1 As pz + + Vector 18 Occ=1.000000D+00 E=-2.162095D-01 + MO Center= 4.7D-16, 7.5D-16, 2.0D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.826168 1 As px 9 -0.325913 1 As px + 15 -0.292198 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.724967D-01 + MO Center= 1.2D-12, -5.5D-13, 4.3D-13, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.043923 1 As s 4 -1.758505 1 As s + 24 -0.550877 1 As dxx 27 -0.550877 1 As dyy + 29 -0.550877 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.744037D-01 + MO Center= -1.1D-12, -1.3D-14, 2.2D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.261518 1 As px 12 1.101401 1 As px + 9 -0.302938 1 As px 17 -0.244821 1 As pz + 14 -0.213748 1 As pz + + Vector 21 Occ=0.000000D+00 E= 1.744037D-01 + MO Center= -1.2D-13, -2.0D-14, -6.3D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.261063 1 As pz 14 1.101004 1 As pz + 11 -0.302829 1 As pz 15 0.244288 1 As px + 12 0.213282 1 As px + + Vector 22 Occ=0.000000D+00 E= 1.744037D-01 + MO Center= -9.8D-15, 5.8D-13, -1.6D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.284430 1 As py 13 1.121405 1 As py + 10 -0.308440 1 As py + + Vector 23 Occ=0.000000D+00 E= 3.338704D-01 + MO Center= -6.3D-16, -4.3D-16, 9.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.022834 1 As dxy 29 -0.715132 1 As dzz + 24 0.616948 1 As dxx 26 -0.503428 1 As dxz + 19 -0.254694 1 As dxy 23 0.178074 1 As dzz + 18 -0.153625 1 As dxx 28 0.154111 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 3.338704D-01 + MO Center= -1.4D-16, -8.1D-16, 1.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.967217 1 As dyy 24 -0.642222 1 As dxx + 28 -0.366203 1 As dyz 29 -0.324995 1 As dzz + 25 0.257720 1 As dxy 21 -0.240845 1 As dyy + 18 0.159918 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 3.338704D-01 + MO Center= 7.0D-16, 2.8D-16, -1.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.428896 1 As dyz 25 -0.696465 1 As dxy + 26 0.403340 1 As dxz 29 -0.367442 1 As dzz + 22 -0.355806 1 As dyz 27 0.273451 1 As dyy + 19 0.173425 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 3.338704D-01 + MO Center= -1.6D-16, 9.3D-16, 9.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.121708 1 As dxy 28 0.935872 1 As dyz + 29 0.533444 1 As dzz 24 -0.448497 1 As dxx + 19 -0.279314 1 As dxy 22 -0.233040 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 3.338704D-01 + MO Center= -1.9D-16, -7.8D-16, -2.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.638525 1 As dxz 25 0.520419 1 As dxy + 20 -0.408006 1 As dxz 28 -0.226456 1 As dyz + 24 0.197960 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.143698D+00 + MO Center= 1.6D-15, -1.2D-15, 6.7D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.493541 1 As s 24 -1.828708 1 As dxx + 27 -1.828708 1 As dyy 29 -1.828708 1 As dzz + 4 0.740941 1 As s 3 -0.639807 1 As s + 2 0.178084 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.764515D+01 + MO Center= 1.7D-16, -7.5D-17, 2.3D-16, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.757465 1 As pz 6 0.572180 1 As px + 7 -0.291193 1 As py + + Vector 6 Occ=1.000000D+00 E=-6.819160D+00 + MO Center= 2.0D-16, 8.6D-16, -7.4D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136034 1 As s 2 -0.487653 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.906049D+00 + MO Center= -1.3D-16, 5.7D-16, 1.7D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.872097 1 As px 11 -0.513244 1 As pz + 10 -0.388327 1 As py 6 0.348629 1 As px + 8 -0.205174 1 As pz 7 -0.155237 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.906049D+00 + MO Center= -4.4D-16, -8.2D-16, -8.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.999165 1 As py 9 0.417448 1 As px + 7 0.399425 1 As py 6 0.166879 1 As px + + Vector 9 Occ=1.000000D+00 E=-4.906049D+00 + MO Center= 7.1D-16, -3.9D-16, 9.3D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.953506 1 As pz 9 0.489852 1 As px + 8 0.381173 1 As pz 6 0.195823 1 As px + 10 -0.160130 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.543700D+00 + MO Center= 2.8D-16, -3.8D-17, -8.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.988341 1 As dxx 23 -0.510821 1 As dzz + 21 -0.477520 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.543700D+00 + MO Center= -4.4D-17, 1.7D-16, -1.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.139744 1 As dyz 19 0.928236 1 As dxy + 21 0.470377 1 As dyy 23 -0.400494 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-1.543700D+00 + MO Center= -2.0D-16, 1.7D-16, 3.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.827746 1 As dxz 23 -0.662304 1 As dzz + 21 0.657807 1 As dyy 22 -0.627534 1 As dyz + 19 -0.356750 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.543700D+00 + MO Center= 2.8D-17, -3.4D-16, 2.9D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.388610 1 As dxy 22 -0.984549 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.543700D+00 + MO Center= -4.1D-16, -1.9D-16, -1.5D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.492999 1 As dxz 22 0.530073 1 As dyz + 23 0.336229 1 As dzz 21 -0.308150 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-4.506752D-01 + MO Center= 3.2D-15, -5.1D-17, -4.1D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.638691 1 As s 5 0.510883 1 As s + 3 -0.439059 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.216759D-01 + MO Center= 2.2D-15, -3.6D-15, 2.0D-15, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.635285 1 As pz 13 -0.414089 1 As py + 17 -0.316076 1 As pz 11 -0.257365 1 As pz + 16 0.206024 1 As py 10 0.167754 1 As py + + Vector 17 Occ=0.000000D+00 E=-1.216759D-01 + MO Center= 4.3D-16, 1.8D-15, 4.8D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.628642 1 As py 14 0.411939 1 As pz + 16 -0.312772 1 As py 10 -0.254674 1 As py + 17 -0.204954 1 As pz 11 -0.166884 1 As pz + + Vector 18 Occ=0.000000D+00 E=-1.216759D-01 + MO Center= -9.5D-16, 5.5D-16, 3.0D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.751465 1 As px 15 -0.373880 1 As px + 9 -0.304431 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.172607D-01 + MO Center= -3.1D-13, -2.8D-14, -8.1D-14, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.218338 1 As px 12 1.131904 1 As px + 9 -0.317078 1 As px 17 0.315192 1 As pz + 14 0.292831 1 As pz + + Vector 20 Occ=0.000000D+00 E= 2.172607D-01 + MO Center= 7.5D-15, -2.4D-15, -2.8D-14, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.216577 1 As pz 14 1.130268 1 As pz + 15 -0.324184 1 As px 11 -0.316619 1 As pz + 12 -0.301185 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.172607D-01 + MO Center= 2.2D-14, -3.4D-13, 3.5D-14, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.254149 1 As py 13 1.165174 1 As py + 10 -0.326397 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.182241D-01 + MO Center= 2.8D-13, 3.7D-13, 7.4D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.143574 1 As s 4 -1.732467 1 As s + 24 -0.606661 1 As dxx 27 -0.606661 1 As dyy + 29 -0.606661 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.566646D-01 + MO Center= 1.3D-16, 1.6D-16, 1.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.859389 1 As dxx 25 -0.775753 1 As dxy + 29 -0.669002 1 As dzz 26 -0.225131 1 As dxz + 18 -0.208315 1 As dxx 27 -0.190387 1 As dyy + 19 0.188042 1 As dxy 28 -0.176793 1 As dyz + 23 0.162165 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 4.566646D-01 + MO Center= -2.0D-15, 6.9D-17, -2.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.991403 1 As dxy 27 -0.738034 1 As dyy + 26 0.505598 1 As dxz 24 0.494554 1 As dxx + 28 -0.439116 1 As dyz 29 0.243480 1 As dzz + 19 -0.240315 1 As dxy 21 0.178899 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 4.566646D-01 + MO Center= -3.0D-16, 3.8D-16, 1.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.008679 1 As dxy 29 -0.724316 1 As dzz + 27 0.664718 1 As dyy 26 0.342127 1 As dxz + 19 -0.244503 1 As dxy 28 -0.232157 1 As dyz + 23 0.175574 1 As dzz 21 -0.161127 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 4.566646D-01 + MO Center= -1.2D-15, 1.4D-15, -3.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -1.164398 1 As dyz 26 1.078797 1 As dxz + 25 -0.690601 1 As dxy 22 0.282249 1 As dyz + 20 -0.261499 1 As dxz 24 -0.206006 1 As dxx + 19 0.167401 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.566646D-01 + MO Center= -1.0D-15, -1.1D-15, 2.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.241485 1 As dxz 28 1.222561 1 As dyz + 20 -0.300935 1 As dxz 22 -0.296348 1 As dyz + 25 -0.222295 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.218123D+00 + MO Center= -1.1D-16, 6.0D-16, -6.5D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.395163 1 As s 24 -1.812493 1 As dxx + 27 -1.812493 1 As dyy 29 -1.812493 1 As dzz + 4 0.776407 1 As s 3 -0.625943 1 As s + 2 0.178882 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 9 8 10 + overlap 1.000 1.000 0.889 0.695 0.738 1.000 0.794 0.826 0.964 0.894 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 12 14 13 15 16 17 18 22 19 + overlap 0.568 0.764 0.797 0.752 1.000 0.985 0.971 0.968 1.000 0.898 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 21 25 25 27 23 24 28 29 + overlap 0.897 0.994 0.660 0.663 0.788 0.790 0.571 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7508 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.35E-4 2.36E-4 2.38E-4 4.76E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.70E-2 6.35E-2 6.80E-2 6.77E-2 6.77E-2 6.78E-2 6.78E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.60 0.61 0.61 0.62 0.62 0.62 0.12 0.0 0.0 0.0 +dft:xcrho 35 52 80 0.20 0.21 0.21 0.20 0.21 0.21 2.65E-3 0.0 0.0 0.0 +dft:tabcd 35 52 80 0.13 0.14 0.14 0.12 0.13 0.14 1.72E-3 0.0 0.0 0.0 +dft:ebf 35 52 80 3.40E-2 3.62E-2 3.80E-2 3.73E-2 3.83E-2 3.98E-2 4.98E-4 0.0 0.0 0.0 +dft:excf 35 52 80 7.50E-2 7.77E-2 8.10E-2 7.36E-2 7.71E-2 8.08E-2 1.01E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 1.48E-3 1.48E-3 1.48E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.82E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.75E-3 2.00E-3 1.21E-3 1.22E-3 1.22E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 4.01E-3 4.01E-3 4.01E-3 8.02E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.60 0.61 0.61 0.62 0.62 0.62 0.12 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.50E-3 5.00E-3 3.09E-3 3.17E-3 3.19E-3 4.20E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 7.75E-3 1.00E-2 9.91E-3 9.93E-3 9.94E-3 9.94E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.68 0.69 0.70 0.70 0.70 0.70 0.70 0.0 0.0 0.0 +dft:total 1 1 1 0.69 0.70 0.71 0.72 0.72 0.72 0.72 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.34D-04s + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 1.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + TPSS metaGGA Exchange Functional 1.000 + TPSS03 metaGGA Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 75.6 + Time prior to 1st pass: 75.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.2804870073 -2.24D+03 2.04D-02 5.41D-02 75.8 + 6.51D-03 3.49D-02 + d= 0,ls=0.0,diis 2 -2235.3023146388 -2.18D-02 6.27D-03 2.96D-03 75.9 + 3.69D-03 1.47D-03 + d= 0,ls=0.0,diis 3 -2235.3043194544 -2.00D-03 1.58D-03 6.87D-04 76.0 + 9.05D-04 5.26D-04 + d= 0,ls=0.0,diis 4 -2235.3046624076 -3.43D-04 4.51D-05 9.17D-07 76.2 + 2.80D-05 6.43D-07 + d= 0,ls=0.0,diis 5 -2235.3046626669 -2.59D-07 2.13D-06 9.55D-10 76.3 + 1.71D-06 5.10D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.304662666930 + One electron energy = -3111.036844437938 + Coulomb energy = 958.522366771950 + Exchange-Corr. energy = -82.790185000941 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000009927 + + Total iterative time = 0.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.773493D+01 + MO Center= 1.8D-19, 3.7D-18, 6.9D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.944391 1 As px 8 -0.285766 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.864793D+00 + MO Center= -2.8D-16, -4.3D-16, 3.2D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.137599 1 As s 2 -0.487130 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.938067D+00 + MO Center= -2.5D-16, -1.6D-17, 2.8D-18, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.869874 1 As py 9 -0.640651 1 As px + 7 0.347586 1 As py 6 -0.255993 1 As px + + Vector 8 Occ=1.000000D+00 E=-4.938067D+00 + MO Center= 6.3D-17, 6.7D-18, -5.6D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.069460 1 As pz 8 0.427337 1 As pz + 10 -0.156089 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.938067D+00 + MO Center= 2.7D-16, 5.7D-17, 4.8D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.870446 1 As px 10 0.626702 1 As py + 6 0.347815 1 As px 7 0.250419 1 As py + 11 0.152870 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.559890D+00 + MO Center= 8.1D-17, -1.8D-17, 9.4D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.956455 1 As dxx 21 -0.596574 1 As dyy + 23 -0.359881 1 As dzz 19 -0.295207 1 As dxy + 22 0.217230 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-1.559890D+00 + MO Center= -3.5D-18, 9.8D-17, 3.7D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.315629 1 As dyz 23 0.560224 1 As dzz + 20 -0.397995 1 As dxz 21 -0.361870 1 As dyy + 19 -0.281525 1 As dxy 18 -0.198354 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-1.559890D+00 + MO Center= 3.9D-17, 1.5D-16, 1.3D-16, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.967850 1 As dyz 23 -0.720635 1 As dzz + 21 0.656177 1 As dyy 20 -0.228222 1 As dxz + 19 0.199829 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.559890D+00 + MO Center= -8.3D-17, -1.1D-16, -6.6D-16, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.630426 1 As dxz 22 0.463747 1 As dyz + 19 0.225383 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.559890D+00 + MO Center= 1.6D-16, 2.6D-16, -6.3D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.636976 1 As dxy 20 -0.256910 1 As dxz + 21 -0.247317 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-5.552900D-01 + MO Center= -2.3D-15, -4.1D-15, 3.7D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.644627 1 As s 3 -0.413660 1 As s + 5 0.415113 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.232025D-01 + MO Center= -1.5D-16, -4.2D-15, 5.8D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.627965 1 As pz 13 0.423497 1 As py + 12 -0.352097 1 As px 11 -0.247734 1 As pz + 17 -0.219530 1 As pz 10 -0.167071 1 As py + + Vector 17 Occ=1.000000D+00 E=-2.232025D-01 + MO Center= 2.4D-15, 7.4D-15, -5.4D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.710491 1 As py 14 -0.430510 1 As pz + 10 -0.280290 1 As py 16 -0.248380 1 As py + 11 0.169837 1 As pz 17 0.150502 1 As pz + + Vector 18 Occ=1.000000D+00 E=-2.232025D-01 + MO Center= 1.8D-15, -1.2D-15, 1.0D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.752438 1 As px 14 0.343487 1 As pz + 9 -0.296839 1 As px 15 -0.263044 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.654051D-01 + MO Center= -2.8D-13, 8.2D-13, -7.5D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.072021 1 As s 4 -1.749294 1 As s + 24 -0.565430 1 As dxx 27 -0.565430 1 As dyy + 29 -0.565430 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.675859D-01 + MO Center= 3.0D-13, -8.6D-14, 8.2D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.201460 1 As pz 14 1.046898 1 As pz + 15 0.439668 1 As px 12 0.383107 1 As px + 11 -0.287880 1 As pz + + Vector 21 Occ=0.000000D+00 E= 1.675859D-01 + MO Center= -2.0D-14, -7.9D-16, 7.4D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.208201 1 As px 12 1.052772 1 As px + 17 -0.437869 1 As pz 14 -0.381539 1 As pz + 9 -0.289496 1 As px + + Vector 22 Occ=0.000000D+00 E= 1.675859D-01 + MO Center= -3.6D-15, -7.3D-13, -7.6D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.278749 1 As py 13 1.114244 1 As py + 10 -0.306400 1 As py + + Vector 23 Occ=0.000000D+00 E= 3.383887D-01 + MO Center= 3.8D-16, -1.9D-15, 3.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.651001 1 As dyz 26 -0.584364 1 As dxz + 22 -0.413369 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 3.383887D-01 + MO Center= -3.6D-15, -3.2D-16, -3.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.060508 1 As dxz 29 0.790688 1 As dzz + 27 -0.482975 1 As dyy 24 -0.307713 1 As dxx + 28 0.286337 1 As dyz 20 -0.265524 1 As dxz + 23 -0.197968 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 3.383887D-01 + MO Center= 1.3D-16, 1.4D-15, -1.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.268736 1 As dxy 26 -0.872894 1 As dxz + 29 0.466088 1 As dzz 27 -0.337659 1 As dyy + 19 -0.317659 1 As dxy 28 -0.243353 1 As dyz + 20 0.218550 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 3.383887D-01 + MO Center= 3.7D-15, 2.3D-15, -1.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.176856 1 As dxy 26 0.896997 1 As dxz + 27 0.501161 1 As dyy 28 0.387505 1 As dyz + 29 -0.341555 1 As dzz 19 -0.294655 1 As dxy + 20 -0.224585 1 As dxz 24 -0.159607 1 As dxx + + Vector 27 Occ=0.000000D+00 E= 3.383887D-01 + MO Center= -1.4D-15, 4.1D-16, -4.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.944325 1 As dxx 27 -0.664262 1 As dyy + 28 0.330415 1 As dyz 25 0.317291 1 As dxy + 26 0.306008 1 As dxz 29 -0.280063 1 As dzz + 18 -0.236435 1 As dxx 21 0.166314 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.140886D+00 + MO Center= 1.3D-15, -5.2D-16, 5.3D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.471235 1 As s 24 -1.825936 1 As dxx + 27 -1.825936 1 As dyy 29 -1.825936 1 As dzz + 4 0.755260 1 As s 3 -0.629594 1 As s + 2 0.179201 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.773126D+01 + MO Center= 1.3D-17, 1.4D-16, -3.9D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.921524 1 As py 8 -0.367815 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.858798D+00 + MO Center= -2.4D-16, -4.4D-17, 6.2D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136975 1 As s 2 -0.487322 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.931267D+00 + MO Center= -6.4D-17, 2.9D-16, -2.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.960008 1 As pz 10 -0.502003 1 As py + 8 0.383552 1 As pz 7 -0.200565 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.931267D+00 + MO Center= -4.1D-17, -6.6D-17, 2.0D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.954470 1 As py 11 0.503393 1 As pz + 7 0.381339 1 As py 8 0.201121 1 As pz + + Vector 9 Occ=1.000000D+00 E=-4.931267D+00 + MO Center= 4.2D-16, -1.4D-17, 2.5D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.078354 1 As px 6 0.430834 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.549049D+00 + MO Center= 1.5D-16, -8.7D-17, 2.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.978854 1 As dxx 23 -0.618533 1 As dzz + 21 -0.360320 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.549049D+00 + MO Center= -1.4D-17, 5.5D-17, -6.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.899969 1 As dyy 23 -0.752399 1 As dzz + 20 0.333932 1 As dxz 22 -0.201954 1 As dyz + + Vector 12 Occ=1.000000D+00 E=-1.549049D+00 + MO Center= 5.7D-17, -1.2D-16, 2.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.513427 1 As dyz 20 -0.740501 1 As dxz + 21 0.183627 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-1.549049D+00 + MO Center= -2.3D-16, -1.6D-16, -4.8D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.504346 1 As dxz 22 0.781096 1 As dyz + 19 0.175061 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.549049D+00 + MO Center= 3.3D-16, 3.3D-16, -2.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.707242 1 As dxy 20 -0.153893 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-4.526831D-01 + MO Center= -1.0D-15, 3.6D-15, -1.1D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.629624 1 As s 5 0.525006 1 As s + 3 -0.440364 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.303382D-01 + MO Center= 5.2D-16, 4.6D-15, 1.3D-15, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.735469 1 As py 16 -0.391273 1 As py + 10 -0.299548 1 As py + + Vector 17 Occ=0.000000D+00 E=-1.303382D-01 + MO Center= -9.9D-16, 2.8D-15, -3.5D-15, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.670473 1 As px 15 -0.356695 1 As px + 14 -0.317894 1 As pz 9 -0.273076 1 As px + 17 0.169121 1 As pz + + Vector 18 Occ=0.000000D+00 E=-1.303382D-01 + MO Center= 2.7D-15, -6.1D-16, 1.2D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.665349 1 As pz 17 -0.353969 1 As pz + 12 0.313654 1 As px 11 -0.270989 1 As pz + 15 -0.166865 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.964455D-01 + MO Center= -8.8D-14, 1.1D-13, -1.7D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.103132 1 As s 4 -1.748316 1 As s + 24 -0.585673 1 As dxx 27 -0.585673 1 As dyy + 29 -0.585673 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.078548D-01 + MO Center= -2.3D-14, 3.1D-14, 9.7D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.167927 1 As pz 14 1.099327 1 As pz + 16 0.372685 1 As py 13 0.350795 1 As py + 11 -0.308951 1 As pz 15 -0.282011 1 As px + 12 -0.265447 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.078548D-01 + MO Center= 8.0D-14, 2.0D-14, 1.3D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.205324 1 As px 12 1.134528 1 As px + 9 -0.318844 1 As px 16 0.303184 1 As py + 13 0.285376 1 As py 17 0.194295 1 As pz + 14 0.182883 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.078548D-01 + MO Center= 3.1D-14, -1.6D-13, 5.8D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.162610 1 As py 13 1.094323 1 As py + 17 -0.425058 1 As pz 14 -0.400091 1 As pz + 10 -0.307545 1 As py 15 -0.223922 1 As px + 12 -0.210769 1 As px + + Vector 23 Occ=0.000000D+00 E= 4.325986D-01 + MO Center= -4.6D-16, -2.3D-15, 4.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.995157 1 As dzz 27 -0.582113 1 As dyy + 24 -0.413044 1 As dxx 25 -0.340250 1 As dxy + 23 -0.241213 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 4.325986D-01 + MO Center= 1.4D-15, -2.9D-15, -2.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.024599 1 As dxy 27 -0.694801 1 As dyy + 24 0.631976 1 As dxx 26 0.552018 1 As dxz + 19 -0.248350 1 As dxy 21 0.168411 1 As dyy + 18 -0.153183 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 4.325986D-01 + MO Center= 3.8D-16, -3.2D-15, 1.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.313731 1 As dxy 24 -0.659040 1 As dxx + 27 0.441586 1 As dyy 19 -0.318432 1 As dxy + 29 0.217454 1 As dzz 28 -0.187874 1 As dyz + 18 0.159743 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 4.325986D-01 + MO Center= -2.4D-15, 1.4D-15, -3.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.370920 1 As dxz 28 -0.983806 1 As dyz + 25 -0.472566 1 As dxy 20 -0.332293 1 As dxz + 22 0.238462 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 4.325986D-01 + MO Center= -1.4D-15, -2.2D-15, -5.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.457166 1 As dyz 26 0.957806 1 As dxz + 22 -0.353198 1 As dyz 20 -0.232160 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.184513D+00 + MO Center= 1.3D-15, 3.3D-16, 8.6D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.429967 1 As s 24 -1.820574 1 As dxx + 27 -1.820574 1 As dyy 29 -1.820574 1 As dzz + 4 0.762910 1 As s 3 -0.615450 1 As s + 2 0.178334 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 7 9 10 + overlap 1.000 1.000 0.921 0.838 0.915 1.000 0.685 0.943 0.739 0.943 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 12 13 14 15 17 16 18 19 20 + overlap 0.686 0.702 0.977 0.957 1.000 0.709 0.790 0.729 1.000 0.759 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 26 23 25 25 24 28 29 + overlap 0.853 0.880 0.742 0.740 0.538 0.666 0.819 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7509 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.35E-4 2.37E-4 2.39E-4 4.79E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.47E-2 6.70E-2 6.74E-2 6.74E-2 6.74E-2 6.74E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.62 0.63 0.63 0.63 0.63 0.63 0.13 0.0 0.0 0.0 +dft:xcrho 45 52 60 0.20 0.21 0.21 0.20 0.21 0.21 3.55E-3 0.0 0.0 0.0 +dft:tabcd 45 52 60 0.12 0.13 0.14 0.13 0.13 0.14 2.31E-3 0.0 0.0 0.0 +dft:ebf 45 52 60 3.90E-2 4.07E-2 4.50E-2 3.78E-2 3.86E-2 3.99E-2 6.65E-4 0.0 0.0 0.0 +dft:excf 45 52 60 8.90E-2 9.20E-2 9.60E-2 8.69E-2 9.14E-2 9.57E-2 1.60E-3 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.75E-3 3.00E-3 1.52E-3 1.52E-3 1.52E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.95E-5 4.17E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 1.20E-3 1.20E-3 1.21E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.50E-3 3.00E-3 4.01E-3 4.01E-3 4.01E-3 8.03E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.62 0.63 0.63 0.63 0.63 0.63 0.13 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 7.50E-4 1.00E-3 3.06E-3 3.13E-3 3.17E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 7.50E-3 1.00E-2 9.84E-3 9.86E-3 9.87E-3 9.87E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.71 0.71 0.71 0.72 0.72 0.72 0.72 0.0 0.0 0.0 +dft:total 1 1 1 0.72 0.72 0.72 0.73 0.73 0.73 0.73 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.00D-04s + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.100000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F T 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 0.900000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + TPSS hybrid Method XC Functional + Hartree-Fock (Exact) Exchange 0.100 + TPSS metaGGA Exchange Functional 0.900 + TPSS03 metaGGA Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 76.4 + Time prior to 1st pass: 76.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.2751384126 -2.24D+03 1.92D-02 4.73D-02 76.5 + 5.68D-03 2.76D-02 + d= 0,ls=0.0,diis 2 -2235.2966379393 -2.15D-02 4.65D-03 2.21D-03 76.6 + 3.29D-03 1.29D-03 + d= 0,ls=0.0,diis 3 -2235.2980338597 -1.40D-03 1.16D-03 4.15D-04 76.8 + 6.71D-04 3.50D-04 + d= 0,ls=0.0,diis 4 -2235.2982259487 -1.92D-04 3.29D-05 6.43D-07 76.9 + 2.10D-05 3.19D-07 + d= 0,ls=0.0,diis 5 -2235.2982261187 -1.70D-07 2.50D-06 2.44D-09 77.0 + 3.13D-06 2.28D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.298226118729 + One electron energy = -3111.216501624716 + Coulomb energy = 958.712941457672 + Exchange-Corr. energy = -82.794665951685 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000009795 + + Total iterative time = 0.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.799101D+01 + MO Center= 2.4D-17, -1.7D-17, -6.6D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.971324 1 As px 8 0.165378 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.992160D+00 + MO Center= 2.1D-16, -8.4D-16, 1.9D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.140491 1 As s 2 -0.486959 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.043330D+00 + MO Center= 1.2D-17, -1.9D-16, 1.7D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.078158 1 As pz 8 0.430885 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.043330D+00 + MO Center= 3.0D-17, 8.4D-17, 1.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.009787 1 As py 7 0.403560 1 As py + 9 -0.381501 1 As px 6 -0.152467 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.043330D+00 + MO Center= 2.4D-17, 1.6D-16, 4.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.014123 1 As px 6 0.405293 1 As px + 10 0.378171 1 As py 7 0.151136 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.622698D+00 + MO Center= 1.3D-16, 6.5D-16, 7.1D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.887987 1 As dyy 18 -0.765942 1 As dxx + 19 -0.357733 1 As dxy 22 0.174931 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-1.622698D+00 + MO Center= 9.4D-18, 6.5D-17, -3.0D-16, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.981010 1 As dzz 18 -0.597494 1 As dxx + 21 -0.383516 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.622698D+00 + MO Center= 1.4D-17, 2.9D-16, -8.8D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.699471 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.622698D+00 + MO Center= -2.2D-16, 2.1D-17, -1.2D-16, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.437648 1 As dxz 19 -0.907457 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.622698D+00 + MO Center= -2.5D-16, 1.7D-17, 2.2D-17, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.405898 1 As dxy 20 0.932113 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-5.847112D-01 + MO Center= -9.8D-17, 3.8D-15, 3.5D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.639995 1 As s 5 0.415822 1 As s + 3 -0.411702 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.402946D-01 + MO Center= 3.5D-16, -4.3D-16, 6.1D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.789929 1 As pz 11 -0.311084 1 As pz + 17 -0.273753 1 As pz 12 -0.271461 1 As px + + Vector 17 Occ=1.000000D+00 E=-2.402946D-01 + MO Center= -2.5D-15, -2.4D-15, 7.6D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.791369 1 As py 10 -0.311651 1 As py + 16 -0.274252 1 As py 12 0.269589 1 As px + + Vector 18 Occ=1.000000D+00 E=-2.402946D-01 + MO Center= 1.6D-15, 1.7D-15, -2.6D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.744398 1 As px 9 -0.293153 1 As px + 14 0.273779 1 As pz 13 -0.267235 1 As py + 15 -0.257974 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.775744D-01 + MO Center= 3.3D-13, -9.7D-13, -1.5D-12, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.087155 1 As s 4 -1.747000 1 As s + 24 -0.573915 1 As dxx 27 -0.573915 1 As dyy + 29 -0.573915 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.793598D-01 + MO Center= -1.5D-13, -1.1D-13, 1.4D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.274634 1 As pz 14 1.109023 1 As pz + 11 -0.304491 1 As pz + + Vector 21 Occ=0.000000D+00 E= 1.793598D-01 + MO Center= 3.8D-14, 1.1D-12, 8.7D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.281093 1 As py 13 1.114642 1 As py + 10 -0.306033 1 As py + + Vector 22 Occ=0.000000D+00 E= 1.793598D-01 + MO Center= -2.1D-13, 9.6D-15, -2.3D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.277638 1 As px 12 1.111636 1 As px + 9 -0.305208 1 As px + + Vector 23 Occ=0.000000D+00 E= 3.548560D-01 + MO Center= -5.9D-16, 1.8D-15, -8.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.943206 1 As dxy 28 -0.712518 1 As dyz + 27 0.703151 1 As dyy 24 -0.552157 1 As dxx + 26 -0.292033 1 As dxz 19 -0.234656 1 As dxy + 22 0.177264 1 As dyz 21 -0.174934 1 As dyy + 29 -0.150995 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 3.548560D-01 + MO Center= -1.4D-15, -1.1D-15, -2.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.821148 1 As dxx 29 -0.819126 1 As dzz + 25 0.473221 1 As dxy 28 -0.398149 1 As dyz + 26 0.232005 1 As dxz 18 -0.204290 1 As dxx + 23 0.203787 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 3.548560D-01 + MO Center= 7.1D-16, -1.5D-15, -1.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.939778 1 As dyz 26 -0.832399 1 As dxz + 25 -0.583065 1 As dxy 27 0.561059 1 As dyy + 29 -0.538600 1 As dzz 22 -0.233803 1 As dyz + 20 0.207089 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 3.548560D-01 + MO Center= 1.9D-15, -1.8D-15, 5.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.142454 1 As dxz 25 -0.997225 1 As dxy + 27 0.459179 1 As dyy 28 -0.440646 1 As dyz + 20 -0.284226 1 As dxz 19 0.248095 1 As dxy + 29 -0.240013 1 As dzz 24 -0.219166 1 As dxx + + Vector 27 Occ=0.000000D+00 E= 3.548560D-01 + MO Center= 2.8D-16, -4.4D-17, 3.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.176114 1 As dyz 26 0.994787 1 As dxz + 25 0.823894 1 As dxy 22 -0.292600 1 As dyz + 20 -0.247488 1 As dxz 19 -0.204973 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.166391D+00 + MO Center= -5.6D-16, 7.6D-16, 7.0D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.458643 1 As s 24 -1.823966 1 As dxx + 27 -1.823966 1 As dyy 29 -1.823966 1 As dzz + 4 0.765943 1 As s 3 -0.625298 1 As s + 2 0.180221 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.798670D+01 + MO Center= 3.2D-17, -1.7D-16, -2.1D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.962554 1 As py 8 0.195924 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.985112D+00 + MO Center= -7.1D-17, -5.0D-16, 5.8D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.139758 1 As s 2 -0.487156 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.034901D+00 + MO Center= -1.9D-17, -1.1D-16, -4.7D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.019029 1 As pz 8 0.407214 1 As pz + 9 0.275264 1 As px 10 -0.247558 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.034901D+00 + MO Center= 1.1D-17, 8.2D-17, 5.5D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.880401 1 As py 9 -0.523569 1 As px + 11 0.355309 1 As pz 7 0.351817 1 As py + 6 -0.209223 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.034901D+00 + MO Center= 3.7D-16, 4.6D-16, 2.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.908614 1 As px 10 0.582309 1 As py + 6 0.363091 1 As px 7 0.232696 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.611546D+00 + MO Center= 2.6D-16, 5.3D-17, 5.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.905968 1 As dxx 21 -0.789029 1 As dyy + 20 0.180866 1 As dxz + + Vector 11 Occ=1.000000D+00 E=-1.611546D+00 + MO Center= -5.3D-17, 8.6D-17, 4.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.864932 1 As dzz 22 0.786838 1 As dyz + 21 -0.533032 1 As dyy 18 -0.331899 1 As dxx + 19 -0.218764 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.611546D+00 + MO Center= 1.4D-16, -4.2D-17, -1.8D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.696889 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.611546D+00 + MO Center= -2.2D-17, 3.4D-16, -2.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.463656 1 As dyz 23 -0.466548 1 As dzz + 19 -0.338731 1 As dxy 21 0.270446 1 As dyy + 18 0.196102 1 As dxx 20 0.190239 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.611546D+00 + MO Center= -4.0D-16, 1.9D-16, -1.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.666639 1 As dxy 22 0.407912 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-4.678837D-01 + MO Center= -2.0D-15, -2.9D-15, -1.6D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.624502 1 As s 5 0.522414 1 As s + 3 -0.437659 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.163483D-01 + MO Center= -6.3D-16, -3.7D-15, -1.1D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.665371 1 As pz 17 -0.386560 1 As pz + 11 -0.273372 1 As pz 12 0.262884 1 As px + 15 -0.152727 1 As px + + Vector 17 Occ=0.000000D+00 E=-1.163483D-01 + MO Center= 7.6D-16, -2.1D-15, -2.0D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.519430 1 As py 12 0.481747 1 As px + 16 -0.301773 1 As py 15 -0.279880 1 As px + 10 -0.213411 1 As py 9 -0.197929 1 As px + + Vector 18 Occ=0.000000D+00 E=-1.163483D-01 + MO Center= 5.2D-16, -6.0D-15, -2.3D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.491954 1 As py 12 0.465881 1 As px + 16 0.285810 1 As py 15 -0.270663 1 As px + 14 -0.243247 1 As pz 10 0.202123 1 As py + 9 -0.191410 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.078819D-01 + MO Center= -4.1D-14, -9.0D-14, -1.1D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.120742 1 As s 4 -1.745479 1 As s + 24 -0.595519 1 As dxx 27 -0.595519 1 As dyy + 29 -0.595519 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.211769D-01 + MO Center= 5.9D-14, -9.4D-15, 8.3D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.015120 1 As pz 14 0.972378 1 As pz + 15 0.721083 1 As px 12 0.690721 1 As px + 11 -0.274510 1 As pz 9 -0.194996 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.211769D-01 + MO Center= 3.4D-14, 4.6D-14, -1.9D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.950112 1 As py 13 0.910106 1 As py + 15 0.709263 1 As px 12 0.679399 1 As px + 17 -0.397077 1 As pz 14 -0.380358 1 As pz + 10 -0.256931 1 As py 9 -0.191800 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.211769D-01 + MO Center= -5.2D-14, 5.7D-14, 4.3D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.804809 1 As py 13 0.770922 1 As py + 15 -0.735134 1 As px 12 -0.704180 1 As px + 17 0.612615 1 As pz 14 0.586820 1 As pz + 10 -0.217638 1 As py 9 0.198796 1 As px + 11 -0.165664 1 As pz + + Vector 23 Occ=0.000000D+00 E= 4.504702D-01 + MO Center= 5.1D-16, 4.0D-15, 1.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.569024 1 As dyz 25 0.707453 1 As dxy + 22 -0.377437 1 As dyz 27 0.229644 1 As dyy + 19 -0.170181 1 As dxy + + Vector 24 Occ=0.000000D+00 E= 4.504702D-01 + MO Center= 2.5D-15, 1.5D-15, 4.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.999048 1 As dxx 29 -0.588200 1 As dzz + 27 -0.410847 1 As dyy 25 0.283227 1 As dxy + 18 -0.240326 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 4.504702D-01 + MO Center= 1.0D-15, 2.3D-15, -1.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.301415 1 As dxy 28 -0.811965 1 As dyz + 27 0.490981 1 As dyy 29 -0.337914 1 As dzz + 19 -0.313062 1 As dxy 22 0.195322 1 As dyz + 24 -0.153067 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 4.504702D-01 + MO Center= -5.2D-16, 3.2D-16, 1.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.740940 1 As dxz 20 -0.418792 1 As dxz + 27 0.179921 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 4.504702D-01 + MO Center= -1.7D-15, 3.3D-15, 6.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.924377 1 As dxy 29 0.749208 1 As dzz + 27 -0.740267 1 As dyy 26 0.224741 1 As dxz + 19 -0.222364 1 As dxy 23 -0.180226 1 As dzz + 21 0.178075 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.208217D+00 + MO Center= -1.0D-15, 4.6D-16, 1.3D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.415285 1 As s 24 -1.818171 1 As dxx + 27 -1.818171 1 As dyy 29 -1.818171 1 As dzz + 4 0.775868 1 As s 3 -0.611056 1 As s + 2 0.179689 1 As s + alpha - beta orbital overlaps ----------------------------- @@ -66808,39 +69950,141 @@ set dft:direct F alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 5 4 6 7 8 9 10 - overlap 1.000 1.000 0.748 0.704 0.935 1.000 0.926 0.784 0.712 0.790 + overlap 1.000 1.000 0.871 0.965 0.840 1.000 0.916 0.898 0.976 0.934 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 12 14 15 16 17 18 19 20 - overlap 0.803 0.895 0.889 0.962 1.000 0.926 0.824 0.815 1.000 0.950 + overlap 0.841 0.833 0.791 0.787 1.000 0.743 0.885 0.680 1.000 0.745 alpha 21 22 23 24 25 26 27 28 29 - beta 21 22 23 24 26 27 25 28 29 - overlap 0.875 0.922 0.836 0.697 0.969 0.856 0.960 1.000 1.000 + beta 21 20 25 24 27 26 23 28 29 + overlap 0.748 0.660 0.898 0.881 0.777 0.713 0.780 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7509 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.44E-4 2.45E-4 2.46E-4 4.92E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.00E-2 6.17E-2 6.70E-2 6.77E-2 6.77E-2 6.78E-2 6.78E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.62 0.62 0.62 0.62 0.62 0.62 0.12 0.0 0.0 0.0 +dft:xcrho 35 52 70 0.20 0.20 0.21 0.20 0.21 0.21 3.00E-3 0.0 0.0 0.0 +dft:tabcd 35 52 70 0.13 0.13 0.13 0.13 0.13 0.13 1.92E-3 0.0 0.0 0.0 +dft:ebf 35 52 70 3.60E-2 3.75E-2 4.00E-2 3.85E-2 3.88E-2 3.93E-2 5.61E-4 0.0 0.0 0.0 +dft:excf 35 52 70 8.70E-2 9.20E-2 9.60E-2 8.68E-2 9.14E-2 9.64E-2 1.38E-3 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.50E-3 3.00E-3 1.52E-3 1.52E-3 1.52E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.93E-5 4.11E-5 4.53E-5 9.06E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 1.50E-3 2.00E-3 1.22E-3 1.22E-3 1.22E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 2.50E-3 3.00E-3 4.01E-3 4.01E-3 4.01E-3 8.02E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.62 0.62 0.62 0.62 0.62 0.62 0.12 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 3.08E-3 3.16E-3 3.18E-3 4.19E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 5.50E-3 1.00E-2 9.78E-3 9.79E-3 9.80E-3 9.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.68 0.70 0.70 0.71 0.71 0.71 0.71 0.0 0.0 0.0 +dft:total 1 1 1 0.69 0.71 0.72 0.73 0.73 0.73 0.73 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.00D-04s - Task times cpu: 8.0s wall: 8.1s - - + Task times cpu: 0.7s wall: 0.7s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F T F 0.000000 1.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -66853,25 +70097,18 @@ set dft:direct F Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 30 - This is a Direct SCF calculation. AO basis - number of functions: 29 number of shells: 11 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.33 - Short-Range HF : T - + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -66883,7 +70120,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -66898,7 +70135,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -66907,25 +70144,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.25000000 Hartree-Fock Exchange - 1.00000000 HSE (J Heyd, GE Scuseria, M Ernzerhof, J.Chem.Phys. 118, 8207 (2003) doi:10.1063/1.2204597) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.33 - Short-Range HF : T - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -66934,449 +70158,6925 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 77.1 + Time prior to 1st pass: 77.1 - Time after variat. SCF: 979.0 - Time prior to 1st pass: 979.0 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12799363 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.1378994679 -2.24D+03 1.92D-02 5.81D-02 980.0 - 5.57D-03 4.19D-02 - d= 0,ls=0.0,diis 2 -2235.1546295268 -1.67D-02 6.59D-03 3.60D-03 980.9 - 3.82D-03 1.80D-03 - d= 0,ls=0.0,diis 3 -2235.1567737302 -2.14D-03 1.71D-03 8.22D-04 981.9 - 8.81D-04 5.99D-04 - d= 0,ls=0.0,diis 4 -2235.1571837580 -4.10D-04 9.32D-05 8.79D-07 982.9 - 3.14D-05 2.52D-07 - d= 0,ls=0.0,diis 5 -2235.1571844174 -6.59D-07 2.89D-06 2.22D-09 983.8 - 4.59D-06 2.17D-09 + d= 0,ls=0.0,diis 1 -2240.0086794344 -2.24D+03 1.84D-02 5.68D-02 77.2 + 6.04D-03 4.26D-02 + d= 0,ls=0.0,diis 2 -2240.0218939183 -1.32D-02 7.48D-03 3.84D-03 77.3 + 4.03D-03 1.83D-03 + d= 0,ls=0.0,diis 3 -2240.0242435922 -2.35D-03 2.04D-03 1.12D-03 77.4 + 1.04D-03 7.68D-04 + d= 0,ls=0.0,diis 4 -2240.0248345655 -5.91D-04 1.41D-04 2.31D-06 77.4 + 6.84D-05 1.01D-06 + d= 0,ls=0.0,diis 5 -2240.0248363815 -1.82D-06 2.01D-06 4.26D-10 77.5 + 2.55D-06 4.90D-10 + d= 0,ls=0.0,diis 6 -2240.0248363820 -5.31D-10 1.48D-07 1.80D-12 77.6 + 5.36D-08 2.18D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -2235.157184417381 - One electron energy = -3111.470518198899 - Coulomb energy = 958.981738041151 - Exchange-Corr. energy = -82.668404259632 + Total DFT energy = -2240.024836382046 + One electron energy = -3111.195929781743 + Coulomb energy = 958.704565815489 + Exchange-Corr. energy = -87.533472415793 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 33.000000010517 - - Total iterative time = 4.8s + Numeric. integr. density = 33.000000011444 + Total iterative time = 0.5s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-4.829533D+01 - MO Center= -1.6D-18, -5.2D-17, -9.0D-17, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-4.778192D+01 + MO Center= 2.1D-17, -6.1D-18, -6.6D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.907334 1 As pz 7 0.403376 1 As py - - Vector 6 Occ=1.000000D+00 E=-7.094798D+00 - MO Center= 4.3D-18, -4.4D-18, -1.0D-17, r^2= 1.2D-01 + 8 0.913534 1 As pz 6 -0.343692 1 As px + 7 0.184682 1 As py + + Vector 6 Occ=1.000000D+00 E=-6.873345D+00 + MO Center= 1.2D-16, -2.0D-16, -9.5D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.140859 1 As s 2 -0.487435 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.134767D+00 - MO Center= -2.3D-17, 5.6D-18, -1.3D-16, r^2= 1.3D-01 + 3 1.133217 1 As s 2 -0.488009 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.950533D+00 + MO Center= 1.1D-16, -6.5D-17, 1.2D-18, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.009448 1 As pz 8 0.403530 1 As pz - 10 0.393827 1 As py 7 0.157433 1 As py - - Vector 8 Occ=1.000000D+00 E=-5.134767D+00 - MO Center= -8.5D-17, 2.1D-17, -5.1D-17, r^2= 1.3D-01 + 10 0.971079 1 As py 11 -0.392448 1 As pz + 7 0.387330 1 As py 9 0.282412 1 As px + 8 -0.156534 1 As pz + + Vector 8 Occ=1.000000D+00 E=-4.950533D+00 + MO Center= -5.5D-17, 4.6D-18, 2.7D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.909833 1 As px 10 0.538534 1 As py - 6 0.363709 1 As px 11 -0.239434 1 As pz - 7 0.215281 1 As py - - Vector 9 Occ=1.000000D+00 E=-5.134767D+00 - MO Center= -2.3D-16, -3.2D-17, -9.6D-17, r^2= 1.3D-01 + 11 0.980016 1 As pz 8 0.390895 1 As pz + 9 0.363325 1 As px 10 0.290397 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.950533D+00 + MO Center= -9.9D-19, 1.8D-16, 8.3D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.854415 1 As py 9 -0.588463 1 As px - 7 0.341555 1 As py 11 -0.314372 1 As pz - 6 -0.235240 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.675628D+00 - MO Center= 1.1D-17, -2.6D-17, 1.7D-16, r^2= 1.6D-01 + 9 0.982347 1 As px 6 0.391824 1 As px + 10 -0.386577 1 As py 11 -0.249639 1 As pz + 7 -0.154192 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.582243D+00 + MO Center= -7.0D-17, -4.7D-17, 8.2D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.216778 1 As dyz 20 1.198095 1 As dxz - - Vector 11 Occ=1.000000D+00 E=-1.675628D+00 - MO Center= 1.8D-17, 9.2D-18, -4.6D-17, r^2= 1.6D-01 + 21 0.895406 1 As dyy 18 -0.807788 1 As dxx + + Vector 11 Occ=1.000000D+00 E=-1.582243D+00 + MO Center= -5.0D-17, 6.7D-17, -6.1D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.202284 1 As dyz 20 1.185571 1 As dxz - 19 0.306198 1 As dxy - - Vector 12 Occ=1.000000D+00 E=-1.675628D+00 - MO Center= 3.1D-16, -1.9D-18, -1.9D-17, r^2= 1.6D-01 + 23 0.984751 1 As dzz 18 -0.564672 1 As dxx + 21 -0.420079 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.582243D+00 + MO Center= -2.2D-17, 9.1D-17, 2.2D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.682831 1 As dxy 20 -0.313431 1 As dxz - - Vector 13 Occ=1.000000D+00 E=-1.675628D+00 - MO Center= 8.1D-17, 8.2D-17, 7.5D-17, r^2= 1.6D-01 + 22 1.660312 1 As dyz 20 -0.335547 1 As dxz + 19 -0.253045 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.582243D+00 + MO Center= -6.2D-17, -8.0D-17, -6.7D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.989217 1 As dyy 23 -0.499615 1 As dzz - 18 -0.489601 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.675628D+00 - MO Center= 5.6D-17, -4.0D-19, -5.5D-17, r^2= 1.6D-01 + 20 1.238882 1 As dxz 19 1.104916 1 As dxy + 22 0.411963 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.582243D+00 + MO Center= -2.1D-17, 5.9D-17, -5.3D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.860074 1 As dxx 23 -0.855508 1 As dzz - - Vector 15 Occ=1.000000D+00 E=-5.749257D-01 - MO Center= 3.1D-16, 3.5D-16, -4.5D-16, r^2= 1.3D+00 + 19 1.281899 1 As dxy 20 -1.138208 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-5.433692D-01 + MO Center= 6.4D-16, -6.2D-16, -1.9D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.648789 1 As s 3 -0.410249 1 As s - 5 0.405496 1 As s - - Vector 16 Occ=1.000000D+00 E=-2.292646D-01 - MO Center= -3.6D-16, -5.8D-16, 7.1D-16, r^2= 2.1D+00 + 4 0.647188 1 As s 5 0.435796 1 As s + 3 -0.410146 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.185369D-01 + MO Center= -6.4D-16, 6.6D-16, -5.4D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.619206 1 As py 14 -0.503442 1 As pz - 10 -0.244032 1 As py 16 -0.224801 1 As py - 12 0.219973 1 As px 11 0.198409 1 As pz - 17 0.182773 1 As pz - - Vector 17 Occ=1.000000D+00 E=-2.292646D-01 - MO Center= 3.8D-16, -3.1D-16, -2.7D-16, r^2= 2.1D+00 + 13 0.634278 1 As py 14 0.514027 1 As pz + 10 -0.249973 1 As py 16 -0.243520 1 As py + 11 -0.202581 1 As pz 17 -0.197351 1 As pz + + Vector 17 Occ=1.000000D+00 E=-2.185369D-01 + MO Center= 8.1D-16, -5.8D-16, -2.0D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.596635 1 As pz 13 0.546859 1 As py - 11 -0.235137 1 As pz 17 -0.216606 1 As pz - 10 -0.215519 1 As py 16 -0.198535 1 As py - 12 -0.173871 1 As px - - Vector 18 Occ=1.000000D+00 E=-2.292646D-01 - MO Center= -3.0D-16, -6.6D-17, -4.2D-16, r^2= 2.1D+00 + 12 0.699816 1 As px 14 -0.325158 1 As pz + 9 -0.275802 1 As px 15 -0.268682 1 As px + 13 0.266588 1 As py + + Vector 18 Occ=1.000000D+00 E=-2.185369D-01 + MO Center= 7.7D-16, 2.7D-15, 1.5D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.778871 1 As px 9 -0.306956 1 As px - 15 -0.282766 1 As px 14 0.275375 1 As pz - - Vector 19 Occ=0.000000D+00 E= 1.578797D-01 - MO Center= -9.4D-14, 3.6D-14, -6.9D-14, r^2= 4.1D+00 + 14 0.544600 1 As pz 13 -0.439502 1 As py + 12 0.420463 1 As px 11 -0.214630 1 As pz + 17 -0.209089 1 As pz 10 0.173210 1 As py + 16 0.168739 1 As py 9 -0.165707 1 As px + 15 -0.161429 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.441866D-01 + MO Center= -1.9D-14, -2.9D-14, -6.5D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.097128 1 As s 4 -1.744069 1 As s - 24 -0.577839 1 As dxx 27 -0.577839 1 As dyy - 29 -0.577839 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 1.624608D-01 - MO Center= 1.6D-15, 1.3D-16, -2.2D-15, r^2= 5.5D+00 + 5 3.078805 1 As s 4 -1.751008 1 As s + 24 -0.568922 1 As dxx 27 -0.568922 1 As dyy + 29 -0.568922 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.548284D-01 + MO Center= 6.6D-15, -1.1D-14, 6.0D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.010365 1 As pz 14 0.886081 1 As pz - 15 -0.791637 1 As px 12 -0.694259 1 As px - 11 -0.243475 1 As pz 9 0.190767 1 As px - - Vector 21 Occ=0.000000D+00 E= 1.624608D-01 - MO Center= 5.7D-14, 4.1D-14, 4.6D-14, r^2= 5.5D+00 + 17 1.254242 1 As pz 14 1.110724 1 As pz + 11 -0.305057 1 As pz 16 -0.218315 1 As py + 13 -0.193334 1 As py + + Vector 21 Occ=0.000000D+00 E= 1.548284D-01 + MO Center= 8.8D-15, -4.1D-16, -1.0D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.876983 1 As px 12 0.769107 1 As px - 17 0.700999 1 As pz 16 0.622522 1 As py - 14 0.614770 1 As pz 13 0.545947 1 As py - 9 -0.211333 1 As px 11 -0.168925 1 As pz - 10 -0.150014 1 As py - - Vector 22 Occ=0.000000D+00 E= 1.624608D-01 - MO Center= 3.4D-14, -7.7D-14, 2.5D-14, r^2= 5.5D+00 + 15 1.272962 1 As px 12 1.127302 1 As px + 9 -0.309610 1 As px + + Vector 22 Occ=0.000000D+00 E= 1.548284D-01 + MO Center= 1.9D-15, 3.9D-14, 7.2D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.122494 1 As py 13 0.984417 1 As py - 15 -0.502240 1 As px 12 -0.440460 1 As px - 17 -0.368505 1 As pz 14 -0.323176 1 As pz - 10 -0.270496 1 As py - - Vector 23 Occ=0.000000D+00 E= 3.399678D-01 - MO Center= -2.1D-16, -1.6D-16, 4.3D-17, r^2= 1.8D+00 + 16 1.261906 1 As py 13 1.117511 1 As py + 10 -0.306921 1 As py 17 0.217572 1 As pz + 14 0.192676 1 As pz + + Vector 23 Occ=0.000000D+00 E= 3.292175D-01 + MO Center= 8.1D-16, -1.3D-15, -2.5D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.871953 1 As dxz 27 0.744002 1 As dyy - 24 -0.645310 1 As dxx 28 0.610671 1 As dyz - 20 -0.213432 1 As dxz 25 0.187725 1 As dxy - 21 -0.182113 1 As dyy 18 0.157956 1 As dxx - - Vector 24 Occ=0.000000D+00 E= 3.399678D-01 - MO Center= -9.2D-17, 3.1D-16, -1.7D-16, r^2= 1.8D+00 + 25 0.961559 1 As dxy 29 0.758003 1 As dzz + 27 -0.611963 1 As dyy 28 0.401577 1 As dyz + 26 0.317978 1 As dxz 19 -0.235771 1 As dxy + 23 -0.185860 1 As dzz 21 0.150051 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 3.292175D-01 + MO Center= 1.0D-16, -7.6D-16, 8.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.578516 1 As dyz 26 -0.653216 1 As dxz - 22 -0.386381 1 As dyz 27 -0.229569 1 As dyy - 29 0.227311 1 As dzz 20 0.159891 1 As dxz - - Vector 25 Occ=0.000000D+00 E= 3.399678D-01 - MO Center= -1.0D-17, -9.3D-17, 2.4D-17, r^2= 1.8D+00 + 24 0.995041 1 As dxx 27 -0.501281 1 As dyy + 29 -0.493760 1 As dzz 25 0.376491 1 As dxy + 18 -0.243981 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 3.292175D-01 + MO Center= 2.2D-16, 3.0D-16, 1.1D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.720433 1 As dxy 19 -0.421119 1 As dxy - 26 -0.372808 1 As dxz - - Vector 26 Occ=0.000000D+00 E= 3.399678D-01 - MO Center= 1.5D-16, 1.5D-16, 7.0D-17, r^2= 1.8D+00 + 25 1.094825 1 As dxy 27 0.640192 1 As dyy + 28 0.630854 1 As dyz 29 -0.472705 1 As dzz + 26 0.456560 1 As dxz 19 -0.268447 1 As dxy + 24 -0.167488 1 As dxx 21 -0.156973 1 As dyy + 22 -0.154683 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.292175D-01 + MO Center= -7.9D-16, 3.5D-16, -1.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.253579 1 As dxz 24 0.619963 1 As dxx - 27 -0.447284 1 As dyy 28 0.442739 1 As dyz - 25 0.363207 1 As dxy 20 -0.306845 1 As dxz - 29 -0.172680 1 As dzz 18 -0.151751 1 As dxx - - Vector 27 Occ=0.000000D+00 E= 3.399678D-01 - MO Center= 1.6D-16, -6.5D-17, -9.5D-17, r^2= 1.8D+00 + 26 1.550645 1 As dxz 28 -0.834188 1 As dyz + 20 -0.380213 1 As dxz 22 0.204540 1 As dyz + 25 -0.165499 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.292175D-01 + MO Center= 3.1D-16, 4.8D-16, -2.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.974363 1 As dzz 24 -0.488400 1 As dxx - 27 -0.485963 1 As dyy 26 0.480032 1 As dxz - 23 -0.238499 1 As dzz 28 -0.221755 1 As dyz - - Vector 28 Occ=0.000000D+00 E= 1.147358D+00 - MO Center= 2.0D-16, -3.7D-17, -5.3D-17, r^2= 2.6D+00 + 28 1.365592 1 As dyz 25 -0.913995 1 As dxy + 26 0.637083 1 As dxz 22 -0.334838 1 As dyz + 19 0.224108 1 As dxy 20 -0.156210 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.116002D+00 + MO Center= 1.6D-16, 2.0D-17, 2.9D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.450390 1 As s 24 -1.822751 1 As dxx - 27 -1.822751 1 As dyy 29 -1.822751 1 As dzz - 4 0.770737 1 As s 3 -0.622713 1 As s - 2 0.180670 1 As s - - + 5 3.462623 1 As s 24 -1.825510 1 As dxx + 27 -1.825510 1 As dyy 29 -1.825510 1 As dzz + 4 0.759028 1 As s 3 -0.618933 1 As s + 2 0.178025 1 As s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 5 Occ=1.000000D+00 E=-4.828986D+01 - MO Center= 5.0D-18, -1.1D-17, -4.1D-18, r^2= 1.1D-02 + + Vector 5 Occ=1.000000D+00 E=-4.777828D+01 + MO Center= -2.3D-17, 5.5D-17, 1.1D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.851541 1 As py 8 0.416455 1 As pz - 6 0.295635 1 As px - - Vector 6 Occ=1.000000D+00 E=-7.086560D+00 - MO Center= 4.7D-17, 2.6D-16, 6.2D-17, r^2= 1.2D-01 + 7 0.905351 1 As py 8 0.319928 1 As pz + 6 -0.254491 1 As px + + Vector 6 Occ=1.000000D+00 E=-6.869285D+00 + MO Center= -1.6D-16, 4.4D-18, -1.3D-16, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.140238 1 As s 2 -0.487625 1 As s - - Vector 7 Occ=1.000000D+00 E=-5.124306D+00 - MO Center= 1.0D-16, 1.8D-17, 5.8D-17, r^2= 1.3D-01 + 3 1.132749 1 As s 2 -0.488233 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.945414D+00 + MO Center= -1.4D-16, 2.9D-16, 1.3D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.064972 1 As pz 8 0.425708 1 As pz - 9 -0.195067 1 As px - - Vector 8 Occ=1.000000D+00 E=-5.124306D+00 - MO Center= -2.5D-16, 3.0D-17, 2.7D-17, r^2= 1.3D-01 + 9 0.742283 1 As px 10 0.717584 1 As py + 11 0.334938 1 As pz 6 0.296035 1 As px + 7 0.286184 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.945414D+00 + MO Center= 1.2D-16, 3.6D-17, -1.1D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.024220 1 As px 6 0.409417 1 As px - 10 0.313583 1 As py 11 0.169375 1 As pz - - Vector 9 Occ=1.000000D+00 E=-5.124306D+00 - MO Center= 3.3D-17, -2.1D-16, -1.3D-17, r^2= 1.3D-01 + 10 -0.772354 1 As py 9 0.761859 1 As px + 7 -0.308027 1 As py 6 0.303842 1 As px + + Vector 9 Occ=1.000000D+00 E=-4.945414D+00 + MO Center= 6.7D-18, -2.1D-16, -2.8D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.036283 1 As py 7 0.414239 1 As py - 9 -0.298280 1 As px - - Vector 10 Occ=1.000000D+00 E=-1.664784D+00 - MO Center= -9.8D-19, -6.2D-17, 5.2D-17, r^2= 1.6D-01 + 11 1.031880 1 As pz 8 0.411530 1 As pz + 10 -0.258143 1 As py 9 -0.216059 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.572721D+00 + MO Center= 2.2D-17, -8.2D-17, 1.9D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.717205 1 As dyz - - Vector 11 Occ=1.000000D+00 E=-1.664784D+00 - MO Center= -5.2D-17, -1.8D-18, -2.2D-17, r^2= 1.6D-01 + 21 0.950990 1 As dyy 18 -0.719187 1 As dxx + 23 -0.231803 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.572721D+00 + MO Center= 2.1D-16, 1.4D-16, -1.6D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.717412 1 As dxz - - Vector 12 Occ=1.000000D+00 E=-1.664784D+00 - MO Center= -1.2D-16, 1.1D-16, -3.7D-17, r^2= 1.6D-01 + 22 1.091185 1 As dyz 20 -0.741409 1 As dxz + 23 0.597651 1 As dzz 18 -0.434900 1 As dxx + 19 -0.261084 1 As dxy 21 -0.162752 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.572721D+00 + MO Center= -2.3D-17, -1.4D-16, 3.1D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.702668 1 As dxy - - Vector 13 Occ=1.000000D+00 E=-1.664784D+00 - MO Center= 5.9D-17, 9.9D-18, 1.3D-17, r^2= 1.6D-01 + 22 1.098200 1 As dyz 23 -0.732291 1 As dzz + 18 0.503019 1 As dxx 20 -0.253806 1 As dxz + 21 0.229272 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-1.572721D+00 + MO Center= 3.5D-18, -9.8D-18, 1.7D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.921272 1 As dyy 18 -0.774775 1 As dxx - - Vector 14 Occ=1.000000D+00 E=-1.664784D+00 - MO Center= 7.5D-17, -9.6D-18, 1.1D-17, r^2= 1.6D-01 + 20 1.465749 1 As dxz 22 0.744871 1 As dyz + 19 0.362554 1 As dxy 23 0.187932 1 As dzz + 18 -0.152080 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-1.572721D+00 + MO Center= 1.9D-16, 6.0D-17, -4.6D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.974407 1 As dzz 18 -0.620235 1 As dxx - 21 -0.354172 1 As dyy 19 -0.183773 1 As dxy - - Vector 15 Occ=1.000000D+00 E=-4.619662D-01 - MO Center= 9.1D-17, -2.8D-17, 1.7D-16, r^2= 1.3D+00 + 19 1.659418 1 As dxy 20 -0.437636 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-4.643831D-01 + MO Center= 7.6D-16, -5.4D-16, -1.9D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.640576 1 As s 5 0.482792 1 As s - 3 -0.430833 1 As s - - Vector 16 Occ=0.000000D+00 E=-1.239008D-01 - MO Center= 6.3D-17, 9.4D-17, -8.8D-16, r^2= 2.3D+00 + 4 0.627969 1 As s 5 0.507715 1 As s + 3 -0.425646 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.455611D-01 + MO Center= 3.4D-16, -5.6D-16, 2.7D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.704697 1 As px 15 -0.366848 1 As px - 9 -0.285681 1 As px 14 -0.218753 1 As pz - - Vector 17 Occ=0.000000D+00 E=-1.239008D-01 - MO Center= 3.0D-16, 4.0D-16, -1.7D-16, r^2= 2.3D+00 + 14 0.681203 1 As pz 17 -0.351169 1 As pz + 11 -0.274475 1 As pz 12 0.255852 1 As px + 13 -0.181087 1 As py + + Vector 17 Occ=0.000000D+00 E=-1.455611D-01 + MO Center= 6.5D-16, 6.5D-16, -1.0D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.706611 1 As pz 17 -0.367844 1 As pz - 11 -0.286457 1 As pz 12 0.194434 1 As px - - Vector 18 Occ=0.000000D+00 E=-1.239008D-01 - MO Center= 1.2D-16, -6.2D-16, 4.1D-17, r^2= 2.3D+00 + 13 0.610096 1 As py 12 0.435971 1 As px + 16 -0.314512 1 As py 10 -0.245824 1 As py + 15 -0.224749 1 As px 9 -0.175664 1 As px + + Vector 18 Occ=0.000000D+00 E=-1.455611D-01 + MO Center= -4.5D-16, 4.4D-16, -2.2D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.723077 1 As py 16 -0.376416 1 As py - 10 -0.293132 1 As py 12 -0.155921 1 As px - - Vector 19 Occ=0.000000D+00 E= 2.099460D-01 - MO Center= 2.3D-15, 9.7D-15, -2.2D-14, r^2= 4.1D+00 + 12 0.553859 1 As px 13 -0.396587 1 As py + 14 -0.313449 1 As pz 15 -0.285521 1 As px + 9 -0.223164 1 As px 16 0.204446 1 As py + 17 0.161587 1 As pz 10 0.159795 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.881396D-01 + MO Center= 8.9D-14, 1.6D-14, -1.7D-13, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.117638 1 As s 4 -1.742084 1 As s - 24 -0.591237 1 As dxx 27 -0.591237 1 As dyy - 29 -0.591237 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.199170D-01 - MO Center= 6.2D-15, 1.1D-15, 1.8D-14, r^2= 5.3D+00 + 5 3.113667 1 As s 4 -1.747150 1 As s + 24 -0.591167 1 As dxx 27 -0.591167 1 As dyy + 29 -0.591167 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.928735D-01 + MO Center= -8.1D-14, -2.4D-15, -3.9D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.190654 1 As pz 14 1.115955 1 As pz - 15 0.404867 1 As px 12 0.379467 1 As px - 11 -0.312627 1 As pz - - Vector 21 Occ=0.000000D+00 E= 2.199170D-01 - MO Center= -9.5D-16, -1.1D-14, 1.0D-15, r^2= 5.3D+00 + 15 1.258534 1 As px 12 1.177321 1 As px + 9 -0.328014 1 As px + + Vector 21 Occ=0.000000D+00 E= 1.928735D-01 + MO Center= -8.3D-15, 6.7D-16, 1.7D-13, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.251466 1 As py 13 1.172951 1 As py - 10 -0.328595 1 As py - - Vector 22 Occ=0.000000D+00 E= 2.199170D-01 - MO Center= -7.6D-15, 8.1D-16, 2.5D-15, r^2= 5.3D+00 + 17 1.259033 1 As pz 14 1.177788 1 As pz + 11 -0.328145 1 As pz + + Vector 22 Occ=0.000000D+00 E= 1.928735D-01 + MO Center= 3.0D-16, -1.4D-14, 3.9D-17, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.189176 1 As px 12 1.114569 1 As px - 17 -0.396728 1 As pz 14 -0.371838 1 As pz - 9 -0.312239 1 As px - - Vector 23 Occ=0.000000D+00 E= 4.384281D-01 - MO Center= -1.5D-16, -4.5D-17, 3.4D-18, r^2= 1.8D+00 + 16 1.259999 1 As py 13 1.178691 1 As py + 10 -0.328396 1 As py + + Vector 23 Occ=0.000000D+00 E= 4.092120D-01 + MO Center= -5.4D-16, 5.0D-16, 8.4D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.767567 1 As dxy 19 -0.420254 1 As dxy - - Vector 24 Occ=0.000000D+00 E= 4.384281D-01 - MO Center= 8.0D-17, -2.2D-16, -3.1D-16, r^2= 1.8D+00 + 27 0.943345 1 As dyy 24 -0.759912 1 As dxx + 25 -0.315348 1 As dxy 21 -0.225396 1 As dyy + 29 -0.183433 1 As dzz 18 0.181568 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.092120D-01 + MO Center= -2.5D-16, -7.4D-17, 1.1D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.688219 1 As dyz 26 -0.520965 1 As dxz - 22 -0.401388 1 As dyz - - Vector 25 Occ=0.000000D+00 E= 4.384281D-01 - MO Center= 2.2D-17, -2.2D-16, 6.5D-16, r^2= 1.8D+00 + 29 1.000013 1 As dzz 24 -0.639562 1 As dxx + 27 -0.360450 1 As dyy 23 -0.238936 1 As dzz + 25 -0.172072 1 As dxy 18 0.152812 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 4.092120D-01 + MO Center= 1.0D-16, 2.0D-16, 6.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.141538 1 As dxz 24 0.758824 1 As dxx - 27 -0.405687 1 As dyy 29 -0.353137 1 As dzz - 28 0.304905 1 As dyz 20 -0.271410 1 As dxz - 18 -0.180417 1 As dxx - - Vector 26 Occ=0.000000D+00 E= 4.384281D-01 - MO Center= -2.6D-16, 2.2D-17, -1.4D-16, r^2= 1.8D+00 + 28 1.723985 1 As dyz 22 -0.411916 1 As dyz + 26 0.366773 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 4.092120D-01 + MO Center= -3.4D-16, -1.5D-16, 9.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.011585 1 As dxz 29 0.793032 1 As dzz - 24 -0.572476 1 As dxx 28 0.308654 1 As dyz - 20 -0.240513 1 As dxz 27 -0.220555 1 As dyy - 23 -0.188550 1 As dzz - - Vector 27 Occ=0.000000D+00 E= 4.384281D-01 - MO Center= -3.8D-16, -1.2D-16, 5.0D-16, r^2= 1.8D+00 + 26 1.689319 1 As dxz 20 -0.403633 1 As dxz + 25 -0.391844 1 As dxy 28 -0.328100 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 4.092120D-01 + MO Center= -8.3D-16, 1.4D-17, 1.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.909342 1 As dyy 26 0.728615 1 As dxz - 29 -0.537899 1 As dzz 24 -0.371442 1 As dxx - 28 0.299334 1 As dyz 21 -0.216203 1 As dyy - 20 -0.173234 1 As dxz - - Vector 28 Occ=0.000000D+00 E= 1.206378D+00 - MO Center= -5.1D-18, 4.7D-17, 2.6D-16, r^2= 2.5D+00 + 25 1.682643 1 As dxy 19 -0.402038 1 As dxy + 26 0.332597 1 As dxz 24 -0.225628 1 As dxx + 28 -0.174200 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.167086D+00 + MO Center= -2.4D-16, -6.3D-17, 1.3D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.422642 1 As s 24 -1.818810 1 As dxx - 27 -1.818810 1 As dyy 29 -1.818810 1 As dzz - 4 0.772363 1 As s 3 -0.616409 1 As s - 2 0.179334 1 As s - + 5 3.423460 1 As s 24 -1.819340 1 As dxx + 27 -1.819340 1 As dyy 29 -1.819340 1 As dzz + 4 0.773786 1 As s 3 -0.610920 1 As s + 2 0.178442 1 As s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 5 6 7 8 9 10 - overlap 1.000 1.000 0.835 0.682 0.731 1.000 0.930 0.902 0.933 0.724 + beta 1 2 3 5 4 6 7 9 8 10 + overlap 1.000 1.000 0.803 0.685 0.831 1.000 0.658 0.729 0.896 0.988 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 18 17 16 19 22 - overlap 0.709 0.974 0.925 0.924 1.000 0.754 0.755 0.778 1.000 0.826 + beta 12 11 13 14 15 18 17 16 19 21 + overlap 0.787 0.759 0.867 0.891 1.000 0.675 0.764 0.910 1.000 0.971 alpha 21 22 23 24 25 26 27 28 29 - beta 20 21 27 24 23 25 26 28 29 - overlap 0.762 0.862 0.880 0.969 0.978 0.963 0.875 1.000 1.000 + beta 20 22 24 23 27 26 25 28 29 + overlap 0.986 0.982 0.624 0.765 0.662 0.946 0.795 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 9.99E-4 1.00E-3 2.92E-4 2.94E-4 2.96E-4 4.93E-5 0.0 0.0 0.0 +dft: gues 1 1 1 4.70E-2 6.07E-2 6.80E-2 6.78E-2 6.78E-2 6.78E-2 6.78E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.50 0.51 0.51 0.51 0.51 0.51 8.55E-2 0.0 0.0 0.0 +dft:xcrho 54 63 90 0.10 0.11 0.11 0.11 0.11 0.12 1.30E-3 0.0 0.0 0.0 +dft:tabcd 54 63 90 0.14 0.15 0.16 0.15 0.15 0.16 1.75E-3 0.0 0.0 0.0 +dft:ebf 54 63 90 4.40E-2 4.67E-2 5.40E-2 4.46E-2 4.62E-2 4.84E-2 5.38E-4 0.0 0.0 0.0 +dft:excf 54 63 90 1.60E-2 1.77E-2 2.10E-2 1.56E-2 1.68E-2 1.77E-2 1.97E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 1.77E-3 1.77E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.65E-5 4.86E-5 5.22E-5 8.70E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 4.79E-3 4.79E-3 4.79E-3 7.99E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.50 0.51 0.51 0.51 0.51 0.51 8.57E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.75E-3 4.00E-3 3.67E-3 3.77E-3 3.81E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.25E-3 8.00E-3 9.85E-3 9.86E-3 9.87E-3 9.87E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.57 0.59 0.60 0.60 0.60 0.60 0.60 0.0 0.0 0.0 +dft:total 1 1 1 0.58 0.60 0.61 0.62 0.62 0.62 0.62 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s + + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.071730 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 0.576727 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F T T 0.000000 1.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + KT2 Method XC Functional + Slater Exchange Functional 1.072 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 0.577 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 77.7 + Time prior to 1st pass: 77.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2244.2672051210 -2.24D+03 2.15D-02 1.11D-01 77.8 + 8.32D-03 1.00D-01 + d= 0,ls=0.0,diis 2 -2244.2822204446 -1.50D-02 9.54D-03 8.12D-03 77.9 + 5.25D-03 4.67D-03 + d= 0,ls=0.0,diis 3 -2244.2864593881 -4.24D-03 2.57D-03 1.85D-03 78.0 + 1.33D-03 1.30D-03 + d= 0,ls=0.0,diis 4 -2244.2873964614 -9.37D-04 1.53D-04 2.75D-06 78.1 + 7.18D-05 1.08D-06 + d= 0,ls=0.0,diis 5 -2244.2873985993 -2.14D-06 3.71D-06 1.40D-09 78.2 + 4.86D-06 1.57D-09 + d= 0,ls=0.0,diis 6 -2244.2873986010 -1.76D-09 3.31D-07 8.94D-12 78.2 + 7.97D-08 7.61D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2244.287398601025 + One electron energy = -3112.554684536778 + Coulomb energy = 960.139570852289 + Exchange-Corr. energy = -91.872284916536 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000010449 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.803419D+01 + MO Center= 2.5D-18, 3.1D-18, -9.5D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.971031 1 As pz 7 -0.177593 1 As py + + Vector 6 Occ=1.000000D+00 E=-6.938869D+00 + MO Center= 2.0D-16, 1.1D-17, -1.5D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.129496 1 As s 2 -0.488443 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.014051D+00 + MO Center= -2.5D-16, -1.7D-16, -1.0D-18, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.978235 1 As px 10 0.417857 1 As py + 6 0.389056 1 As px 11 -0.219660 1 As pz + 7 0.166187 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.014051D+00 + MO Center= 5.4D-17, 8.6D-17, 2.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 -0.701665 1 As pz 10 0.693837 1 As py + 9 -0.453932 1 As px 8 -0.279061 1 As pz + 7 0.275947 1 As py 6 -0.180534 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.014051D+00 + MO Center= 5.0D-17, 1.4D-16, 2.8D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.799508 1 As pz 10 0.723730 1 As py + 8 0.317974 1 As pz 7 0.287836 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.633751D+00 + MO Center= 9.2D-18, -1.0D-16, 3.3D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.923245 1 As dyy 18 -0.774780 1 As dxx + + Vector 11 Occ=1.000000D+00 E=-1.633751D+00 + MO Center= 3.4D-19, 1.0D-16, -3.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.681551 1 As dyz 20 -0.331411 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.633751D+00 + MO Center= 7.2D-17, -1.5D-17, 5.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.964166 1 As dzz 18 -0.606029 1 As dxx + 21 -0.358137 1 As dyy 20 -0.276852 1 As dxz + 22 -0.151325 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.633751D+00 + MO Center= -1.8D-17, -5.7D-18, -5.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.661861 1 As dxz 22 0.306867 1 As dyz + 23 0.167954 1 As dzz + + Vector 14 Occ=1.000000D+00 E=-1.633751D+00 + MO Center= -8.0D-17, 4.3D-17, -1.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.712527 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-5.513202D-01 + MO Center= 3.1D-16, 4.4D-16, -1.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.657605 1 As s 5 0.433969 1 As s + 3 -0.406325 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.242692D-01 + MO Center= 1.6D-15, 1.6D-16, -1.1D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.665647 1 As px 14 0.434917 1 As pz + 9 -0.259074 1 As px 15 -0.240517 1 As px + 13 0.233628 1 As py 11 -0.169272 1 As pz + 17 -0.157148 1 As pz + + Vector 17 Occ=1.000000D+00 E=-2.242692D-01 + MO Center= 2.6D-16, 2.2D-16, -8.4D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.757386 1 As py 12 -0.324307 1 As px + 10 -0.294779 1 As py 16 -0.273665 1 As py + + Vector 18 Occ=1.000000D+00 E=-2.242692D-01 + MO Center= 1.3D-16, -1.2D-15, 3.5D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.699755 1 As pz 12 -0.372236 1 As px + 11 -0.272349 1 As pz 17 -0.252841 1 As pz + 13 -0.242083 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.427915D-01 + MO Center= -4.4D-15, -2.3D-14, -1.2D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.065923 1 As s 4 -1.751981 1 As s + 24 -0.561088 1 As dxx 27 -0.561088 1 As dyy + 29 -0.561088 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.526985D-01 + MO Center= 8.8D-15, 7.9D-17, 5.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.282806 1 As px 12 1.124074 1 As px + 9 -0.305529 1 As px + + Vector 21 Occ=0.000000D+00 E= 1.526985D-01 + MO Center= -6.7D-16, -2.1D-14, 8.3D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.191276 1 As py 13 1.043870 1 As py + 17 -0.477481 1 As pz 14 -0.418399 1 As pz + 10 -0.283729 1 As py + + Vector 22 Occ=0.000000D+00 E= 1.526985D-01 + MO Center= -4.2D-15, 4.5D-14, 1.1D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.190830 1 As pz 14 1.043479 1 As pz + 16 0.478591 1 As py 13 0.419372 1 As py + 11 -0.283623 1 As pz + + Vector 23 Occ=0.000000D+00 E= 3.230476D-01 + MO Center= -8.9D-16, 4.4D-16, 5.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.466066 1 As dxz 28 -0.799642 1 As dyz + 20 -0.351676 1 As dxz 29 0.333620 1 As dzz + 22 0.191816 1 As dyz 24 -0.190991 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.230476D-01 + MO Center= -3.3D-16, -2.2D-17, 6.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.961117 1 As dyy 29 -0.661603 1 As dzz + 26 0.449222 1 As dxz 24 -0.299515 1 As dxx + 21 -0.230550 1 As dyy 23 0.158703 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 3.230476D-01 + MO Center= -1.5D-16, -2.1D-16, 4.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.702716 1 As dxy 28 0.431971 1 As dyz + 19 -0.408442 1 As dxy 26 0.189778 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 3.230476D-01 + MO Center= 1.3D-16, 4.3D-16, 7.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.867845 1 As dxx 28 -0.765610 1 As dyz + 29 -0.684830 1 As dzz 18 -0.208176 1 As dxx + 22 0.183652 1 As dyz 27 -0.183015 1 As dyy + 23 0.164275 1 As dzz 25 0.159862 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.230476D-01 + MO Center= -3.6D-16, -1.1D-15, 1.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.308901 1 As dyz 26 0.857805 1 As dxz + 25 -0.423042 1 As dxy 24 0.404561 1 As dxx + 22 -0.313975 1 As dyz 27 -0.252298 1 As dyy + 20 -0.205768 1 As dxz 29 -0.152263 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.105893D+00 + MO Center= 3.2D-17, 2.4D-16, 1.4D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.474811 1 As s 24 -1.828458 1 As dxx + 27 -1.828458 1 As dyy 29 -1.828458 1 As dzz + 4 0.751212 1 As s 3 -0.612198 1 As s + 2 0.175947 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.803028D+01 + MO Center= -1.1D-17, 1.0D-17, 3.0D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.857257 1 As px 7 -0.468943 1 As py + 8 0.181788 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.934211D+00 + MO Center= 9.3D-17, 6.0D-17, -2.7D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.129253 1 As s 2 -0.488696 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.008130D+00 + MO Center= -1.7D-16, 8.0D-18, 2.0D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.919849 1 As pz 10 -0.517877 1 As py + 8 0.365782 1 As pz 9 -0.258955 1 As px + 7 -0.205936 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.008130D+00 + MO Center= -1.3D-16, 5.7D-17, 7.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.889423 1 As py 11 0.571680 1 As pz + 7 0.353682 1 As py 9 0.251964 1 As px + 8 0.227331 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.008130D+00 + MO Center= 1.3D-16, 1.3D-17, -8.0D-18, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.025102 1 As px 6 0.407636 1 As px + 10 -0.349438 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.622475D+00 + MO Center= -6.9D-17, -7.9D-17, 3.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.966603 1 As dxx 21 -0.678923 1 As dyy + 23 -0.287680 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.622475D+00 + MO Center= 1.3D-16, -4.1D-17, 1.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.581992 1 As dxz 23 0.332459 1 As dzz + 21 -0.292540 1 As dyy 22 0.198724 1 As dyz + 19 0.161254 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.622475D+00 + MO Center= -3.4D-17, -4.3D-18, 1.3D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.841608 1 As dyz 23 0.745065 1 As dzz + 20 -0.650797 1 As dxz 21 -0.564528 1 As dyy + 18 -0.180537 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-1.622475D+00 + MO Center= -1.8D-17, 1.5D-16, -3.9D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.452288 1 As dyz 19 -0.468422 1 As dxy + 23 -0.436368 1 As dzz 21 0.311473 1 As dyy + 20 0.170219 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.622475D+00 + MO Center= 1.8D-16, 1.2D-16, 1.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.642896 1 As dxy 22 0.323774 1 As dyz + 23 -0.221445 1 As dzz 21 0.160134 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-4.503918D-01 + MO Center= 6.0D-16, 4.9D-16, -1.7D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.648907 1 As s 5 0.506898 1 As s + 3 -0.425901 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.262935D-01 + MO Center= 5.2D-16, 9.4D-16, -9.7D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.600774 1 As pz 13 0.463140 1 As py + 17 -0.290906 1 As pz 11 -0.238482 1 As pz + 16 -0.224261 1 As py 10 -0.183847 1 As py + + Vector 17 Occ=0.000000D+00 E=-1.262935D-01 + MO Center= -1.3D-15, 5.9D-16, -8.9D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.577768 1 As py 14 -0.472676 1 As pz + 16 -0.279766 1 As py 10 -0.229350 1 As py + 17 0.228879 1 As pz 11 0.187633 1 As pz + 12 -0.166832 1 As px + + Vector 18 Occ=0.000000D+00 E=-1.262935D-01 + MO Center= -4.3D-16, 3.9D-15, -5.7D-15, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.739997 1 As px 15 -0.358320 1 As px + 9 -0.293748 1 As px 13 0.191721 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.089043D-01 + MO Center= 1.2D-12, -1.6D-13, 1.8D-13, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.241577 1 As px 12 1.147466 1 As px + 9 -0.316109 1 As px 17 0.185322 1 As pz + 14 0.171274 1 As pz 16 -0.159008 1 As py + + Vector 20 Occ=0.000000D+00 E= 2.089043D-01 + MO Center= 2.5D-13, 2.4D-12, 3.9D-13, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.242741 1 As py 13 1.148541 1 As py + 10 -0.316405 1 As py 17 0.200048 1 As pz + 14 0.184884 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.089043D-01 + MO Center= 3.7D-13, 3.1D-13, -2.2D-12, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.235629 1 As pz 14 1.141968 1 As pz + 11 -0.314594 1 As pz 15 -0.207147 1 As px + 12 -0.191445 1 As px 16 -0.177351 1 As py + 13 -0.163908 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.090509D-01 + MO Center= -1.9D-12, -2.6D-12, 1.6D-12, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.102869 1 As s 4 -1.744627 1 As s + 24 -0.583340 1 As dxx 27 -0.583340 1 As dyy + 29 -0.583340 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.301586D-01 + MO Center= 2.0D-15, -8.9D-17, 9.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.923100 1 As dzz 24 -0.778703 1 As dxx + 26 -0.287379 1 As dxz 28 0.274387 1 As dyz + 23 -0.214612 1 As dzz 18 0.181041 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.301586D-01 + MO Center= 3.2D-16, -5.1D-16, -3.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.519339 1 As dyz 27 0.489075 1 As dyy + 22 -0.353231 1 As dyz 26 0.316262 1 As dxz + 29 -0.277740 1 As dzz 24 -0.211335 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 4.301586D-01 + MO Center= -3.7D-16, -4.1D-16, 6.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.880885 1 As dyy 28 -0.807208 1 As dyz + 24 -0.600049 1 As dxx 29 -0.280836 1 As dzz + 21 -0.204797 1 As dyy 22 0.187668 1 As dyz + 25 0.174663 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 4.301586D-01 + MO Center= -1.3D-15, -5.4D-15, 5.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 -1.221063 1 As dxz 25 1.205345 1 As dxy + 20 0.283885 1 As dxz 19 -0.280231 1 As dxy + 28 0.266718 1 As dyz 24 0.179221 1 As dxx + 29 -0.158788 1 As dzz + + Vector 27 Occ=0.000000D+00 E= 4.301586D-01 + MO Center= -6.4D-17, 1.5D-15, 1.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.277930 1 As dxy 26 1.199275 1 As dxz + 19 -0.297106 1 As dxy 20 -0.278820 1 As dxz + 28 -0.155219 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.176384D+00 + MO Center= -2.5D-17, 4.2D-17, -2.4D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.433960 1 As s 24 -1.822113 1 As dxx + 27 -1.822113 1 As dyy 29 -1.822113 1 As dzz + 4 0.761764 1 As s 3 -0.604011 1 As s + 2 0.175439 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 9 7 8 10 + overlap 1.000 1.000 0.753 0.822 0.929 1.000 0.709 0.751 0.905 0.900 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 12 11 14 15 18 17 17 22 19 + overlap 0.795 0.712 0.956 0.953 1.000 0.828 0.708 0.643 1.000 0.987 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 21 26 25 27 23 25 28 29 + overlap 0.854 0.857 0.670 0.731 0.742 0.887 0.668 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7506 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.92E-4 2.94E-4 2.96E-4 4.94E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.50E-2 6.80E-2 6.76E-2 6.76E-2 6.76E-2 6.76E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.50 0.51 0.51 0.51 0.51 0.51 8.55E-2 0.0 0.0 0.0 +dft:xcrho 54 63 66 0.11 0.11 0.11 0.11 0.11 0.12 1.75E-3 0.0 0.0 0.0 +dft:tabcd 54 63 66 0.15 0.15 0.16 0.15 0.16 0.16 2.41E-3 0.0 0.0 0.0 +dft:ebf 54 63 66 4.50E-2 4.55E-2 4.60E-2 4.54E-2 4.63E-2 4.78E-2 7.25E-4 0.0 0.0 0.0 +dft:excf 54 63 66 1.60E-2 1.72E-2 1.80E-2 1.61E-2 1.68E-2 1.79E-2 2.71E-4 0.0 0.0 0.0 +dft:diag 13 13 13 4.00E-3 4.00E-3 4.00E-3 1.79E-3 1.79E-3 1.80E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.53E-5 4.80E-5 5.22E-5 8.70E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.45E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.50E-3 3.00E-3 4.79E-3 4.80E-3 4.80E-3 7.99E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.51 0.51 0.51 0.51 0.51 0.51 8.56E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.50E-3 2.00E-3 3.68E-3 3.77E-3 3.80E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 7.25E-3 9.00E-3 9.90E-3 9.92E-3 9.92E-3 9.92E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.59 0.59 0.59 0.60 0.60 0.60 0.60 0.0 0.0 0.0 +dft:total 1 1 1 0.60 0.61 0.61 0.62 0.62 0.62 0.62 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s - Task times cpu: 5.0s wall: 5.0s - - + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F T T F 0.000000 0.720000 + 29 F F F F T 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 T T F F F 1.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d int_init: cando_txs set to always be F Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M05 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + M05 metaGGA Exchange Functional 0.720 + M05 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 78.3 + Time prior to 1st pass: 78.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.3253925015 -2.24D+03 1.72D-02 2.67D-02 78.5 + 4.75D-03 1.32D-02 + d= 0,ls=0.0,diis 2 -2235.3443492258 -1.90D-02 2.42D-03 2.28D-03 78.6 + 2.04D-03 1.30D-03 + d= 0,ls=0.0,diis 3 -2235.3450810142 -7.32D-04 7.83D-04 1.29D-04 78.7 + 5.60D-04 1.51D-04 + d= 0,ls=0.0,diis 4 -2235.3451480132 -6.70D-05 8.84D-05 4.66D-06 78.8 + 2.66D-04 6.23D-06 + d= 0,ls=0.0,diis 5 -2235.3451520629 -4.05D-06 2.65D-05 3.02D-08 78.9 + 1.12D-04 2.75D-07 + d= 0,ls=0.0,diis 6 -2235.3451523304 -2.68D-07 1.79D-06 2.03D-10 79.0 + 6.18D-06 8.04D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.345152330417 + One electron energy = -3111.344919927904 + Coulomb energy = 958.857990822869 + Exchange-Corr. energy = -82.858223225381 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000009661 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.834078D+01 + MO Center= -4.9D-18, -3.4D-17, 2.3D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.934068 1 As pz 7 -0.329763 1 As py + + Vector 6 Occ=1.000000D+00 E=-7.192276D+00 + MO Center= -7.5D-17, 1.6D-17, 5.0D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.147948 1 As s 2 -0.486549 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.203757D+00 + MO Center= 4.3D-17, -8.0D-17, 5.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.730119 1 As px 11 0.728175 1 As pz + 10 -0.338399 1 As py 6 0.291425 1 As px + 8 0.290649 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.203757D+00 + MO Center= 1.0D-16, -1.3D-16, -4.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.999322 1 As py 11 0.421088 1 As pz + 7 0.398877 1 As py 8 0.168076 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.203757D+00 + MO Center= -2.7D-16, 1.1D-16, -2.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.801801 1 As px 11 -0.685764 1 As pz + 6 0.320037 1 As px 8 -0.273721 1 As pz + 10 0.254299 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.723240D+00 + MO Center= 6.5D-17, -2.6D-18, 3.0D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.918640 1 As dyy 18 -0.781673 1 As dxx + + Vector 11 Occ=1.000000D+00 E=-1.723240D+00 + MO Center= -6.8D-17, 4.4D-17, 1.4D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.581416 1 As dyz 19 -0.621231 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.723240D+00 + MO Center= 7.0D-17, 1.7D-17, 1.5D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.974463 1 As dzz 18 -0.602356 1 As dxx + 21 -0.372107 1 As dyy 22 -0.213557 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.723240D+00 + MO Center= -1.9D-17, -4.4D-17, -9.9D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.523855 1 As dxy 22 0.630474 1 As dyz + 20 0.477675 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.723240D+00 + MO Center= -4.3D-17, 4.2D-17, -1.3D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.644663 1 As dxz 19 -0.489301 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-6.104530D-01 + MO Center= -7.3D-17, -1.2D-15, 9.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.625814 1 As s 3 -0.377325 1 As s + 5 0.370927 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.529131D-01 + MO Center= 1.3D-15, -1.5D-16, -3.7D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.789948 1 As pz 11 -0.307938 1 As pz + 13 0.272041 1 As py 17 -0.271244 1 As pz + + Vector 17 Occ=1.000000D+00 E=-2.529131D-01 + MO Center= 2.7D-15, 3.0D-15, -1.8D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.760424 1 As py 10 -0.296429 1 As py + 12 0.262537 1 As px 16 -0.261107 1 As py + 14 -0.237310 1 As pz + + Vector 18 Occ=1.000000D+00 E=-2.529131D-01 + MO Center= 1.1D-15, -2.7D-15, 1.1D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.793157 1 As px 9 -0.309189 1 As px + 15 -0.272346 1 As px 13 -0.226353 1 As py + 14 0.152161 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.015539D-01 + MO Center= 1.6D-15, 4.4D-16, -2.2D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.284994 1 As px 12 1.116292 1 As px + 9 -0.303878 1 As px + + Vector 20 Occ=0.000000D+00 E= 2.015539D-01 + MO Center= -2.4D-16, -5.1D-14, -8.3D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.270340 1 As py 13 1.103562 1 As py + 10 -0.300412 1 As py 17 0.203965 1 As pz + 14 0.177187 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.015539D-01 + MO Center= -5.2D-16, -9.4D-16, 7.9D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.268804 1 As pz 14 1.102228 1 As pz + 11 -0.300049 1 As pz 16 -0.203423 1 As py + 13 -0.176716 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.249894D-01 + MO Center= -1.2D-15, 5.2D-14, 8.6D-17, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.191096 1 As s 4 -1.725532 1 As s + 24 -0.630103 1 As dxx 27 -0.630103 1 As dyy + 29 -0.630103 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 3.838109D-01 + MO Center= -1.3D-15, 6.8D-16, -6.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.360641 1 As dxy 29 -0.571339 1 As dzz + 26 0.535153 1 As dxz 19 -0.329146 1 As dxy + 27 0.289710 1 As dyy 24 0.281629 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.838109D-01 + MO Center= -1.7D-16, -4.0D-16, 1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.662819 1 As dyz 26 0.519732 1 As dxz + 22 -0.402244 1 As dyz 25 -0.277225 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 3.838109D-01 + MO Center= -3.2D-17, 2.4D-16, 1.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.919405 1 As dyy 25 -0.676975 1 As dxy + 29 -0.603501 1 As dzz 24 -0.315904 1 As dxx + 21 -0.222409 1 As dyy 26 -0.216521 1 As dxz + 19 0.163764 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 3.838109D-01 + MO Center= -1.8D-15, -1.3D-16, 6.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.926192 1 As dxx 25 -0.679468 1 As dxy + 29 -0.590499 1 As dzz 27 -0.335694 1 As dyy + 18 -0.224051 1 As dxx 19 0.164367 1 As dxy + 26 -0.157030 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 3.838109D-01 + MO Center= -9.1D-16, 4.4D-16, -5.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.581303 1 As dxz 28 -0.586117 1 As dyz + 25 -0.529528 1 As dxy 20 -0.382525 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.212085D+00 + MO Center= -5.9D-17, 3.2D-16, 2.3D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.368590 1 As s 24 -1.804775 1 As dxx + 27 -1.804775 1 As dyy 29 -1.804775 1 As dzz + 4 0.831777 1 As s 3 -0.624411 1 As s + 2 0.185224 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.833385D+01 + MO Center= 3.7D-18, 1.4D-17, -1.0D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.806664 1 As pz 7 -0.502046 1 As py + 6 0.289367 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.186858D+00 + MO Center= 8.4D-17, -7.4D-17, 9.7D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.144892 1 As s 2 -0.486265 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.196386D+00 + MO Center= 6.3D-17, -1.7D-17, 6.9D-19, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.056420 1 As px 6 0.421753 1 As px + 11 0.208025 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.196386D+00 + MO Center= -8.7D-17, 1.3D-16, 1.1D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.935778 1 As py 11 -0.504673 1 As pz + 7 0.373589 1 As py 9 0.213051 1 As px + 8 -0.201480 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.196386D+00 + MO Center= -6.9D-17, -1.0D-16, -1.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.936908 1 As pz 10 0.532558 1 As py + 8 0.374041 1 As pz 7 0.212612 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.720468D+00 + MO Center= -5.2D-17, -1.0D-16, -1.8D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.909404 1 As dyy 18 -0.796055 1 As dxx + + Vector 11 Occ=1.000000D+00 E=-1.720468D+00 + MO Center= 6.9D-17, 5.3D-17, -7.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.983667 1 As dzz 18 -0.590287 1 As dxx + 21 -0.393380 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.720468D+00 + MO Center= -3.5D-17, -5.3D-17, -1.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.649903 1 As dyz 19 0.361823 1 As dxy + 20 0.305730 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.720468D+00 + MO Center= 1.5D-16, -4.9D-17, 2.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.488051 1 As dxy 20 -0.837646 1 As dxz + 22 -0.174065 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.720468D+00 + MO Center= -3.4D-17, -2.1D-17, -5.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.467889 1 As dxz 19 0.774415 1 As dxy + 22 -0.440356 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-5.383201D-01 + MO Center= -7.4D-16, -8.9D-16, 8.9D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.607400 1 As s 5 0.435870 1 As s + 3 -0.429224 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.297559D-01 + MO Center= 4.1D-16, 2.5D-15, -1.4D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.762759 1 As pz 17 -0.341152 1 As pz + 11 -0.305126 1 As pz 12 0.166286 1 As px + + Vector 17 Occ=0.000000D+00 E=-1.297559D-01 + MO Center= -2.0D-16, -8.6D-18, 8.5D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.779114 1 As py 16 -0.348467 1 As py + 10 -0.311668 1 As py + + Vector 18 Occ=0.000000D+00 E=-1.297559D-01 + MO Center= -1.3D-15, -2.1D-15, 1.6D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.764652 1 As px 15 -0.341999 1 As px + 9 -0.305883 1 As px 14 -0.162558 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.398355D-01 + MO Center= -9.9D-15, -7.9D-15, 1.7D-14, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.929586 1 As s 4 -1.798470 1 As s + 24 -0.492808 1 As dxx 27 -0.492808 1 As dyy + 29 -0.492808 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.786734D-01 + MO Center= 9.9D-15, 5.4D-15, 8.5D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.128985 1 As px 12 1.027890 1 As px + 16 0.579351 1 As py 13 0.527473 1 As py + 9 -0.285550 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.786734D-01 + MO Center= -2.3D-15, 4.3D-15, -1.1D-15, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.122301 1 As py 13 1.021805 1 As py + 15 -0.563123 1 As px 12 -0.512698 1 As px + 10 -0.283860 1 As py 17 -0.197354 1 As pz + 14 -0.179682 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.786734D-01 + MO Center= 2.2D-15, -1.1D-15, -1.6D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.253518 1 As pz 14 1.141272 1 As pz + 11 -0.317048 1 As pz 15 -0.154600 1 As px + + Vector 23 Occ=0.000000D+00 E= 4.104197D-01 + MO Center= 2.4D-15, 5.8D-17, 1.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.908779 1 As dyy 25 0.715475 1 As dxy + 24 -0.618506 1 As dxx 29 -0.290273 1 As dzz + 21 -0.218193 1 As dyy 19 -0.171782 1 As dxy + + Vector 24 Occ=0.000000D+00 E= 4.104197D-01 + MO Center= -4.8D-16, 2.5D-15, 2.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.453973 1 As dxy 28 -0.503314 1 As dyz + 26 -0.495925 1 As dxz 27 -0.403106 1 As dyy + 19 -0.349091 1 As dxy 29 0.285513 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 4.104197D-01 + MO Center= -1.4D-15, -1.6D-15, -6.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.245502 1 As dyz 26 0.877034 1 As dxz + 25 0.685414 1 As dxy 24 0.333149 1 As dxx + 22 -0.299038 1 As dyz 20 -0.210571 1 As dxz + 29 -0.204535 1 As dzz 19 -0.164564 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 4.104197D-01 + MO Center= 3.4D-16, -6.1D-17, -1.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.875312 1 As dzz 24 -0.716353 1 As dxx + 26 0.703824 1 As dxz 23 -0.210158 1 As dzz + 18 0.171992 1 As dxx 20 -0.168984 1 As dxz + 27 -0.158960 1 As dyy 28 0.154626 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 4.104197D-01 + MO Center= 1.2D-15, -7.4D-16, -1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.265500 1 As dxz 28 -1.133915 1 As dyz + 20 -0.303840 1 As dxz 22 0.272247 1 As dyz + 29 -0.263082 1 As dzz 25 0.180958 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.226714D+00 + MO Center= 3.6D-17, 9.5D-17, -5.1D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.584179 1 As s 24 -1.846098 1 As dxx + 27 -1.846098 1 As dyy 29 -1.846098 1 As dzz + 4 0.695905 1 As s 3 -0.628307 1 As s + 2 0.173701 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 9 8 10 + overlap 1.000 1.000 0.968 0.885 0.910 1.000 0.821 0.783 0.641 0.999 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 11 13 13 15 16 17 18 20 21 + overlap 0.801 0.994 0.596 0.710 1.000 0.871 0.861 0.867 0.883 0.844 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 25 25 24 26 27 28 29 + overlap 0.960 0.997 0.602 0.723 0.640 0.748 0.812 0.997 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 2.00E-3 2.00E-3 2.00E-3 3.06E-4 3.07E-4 3.08E-4 5.13E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.50E-2 6.27E-2 6.70E-2 6.82E-2 6.82E-2 6.82E-2 6.82E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.69 0.69 0.70 0.70 0.70 0.70 0.12 0.0 0.0 0.0 +dft:xcrho 42 63 90 0.24 0.25 0.26 0.24 0.25 0.26 2.88E-3 0.0 0.0 0.0 +dft:tabcd 42 63 90 0.14 0.15 0.16 0.15 0.16 0.17 1.83E-3 0.0 0.0 0.0 +dft:ebf 42 63 90 4.50E-2 4.60E-2 4.70E-2 4.34E-2 4.58E-2 4.73E-2 5.26E-4 0.0 0.0 0.0 +dft:excf 42 63 90 5.40E-2 5.75E-2 6.10E-2 5.69E-2 5.72E-2 5.75E-2 6.39E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 3.25E-3 4.00E-3 1.78E-3 1.78E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.46E-5 4.66E-5 4.98E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.25E-3 2.00E-3 1.76E-3 1.76E-3 1.77E-3 1.47E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.25E-3 4.00E-3 5.11E-3 5.11E-3 5.11E-3 8.51E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.69 0.70 0.70 0.70 0.70 0.70 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.00E-3 2.00E-3 3.68E-3 3.77E-3 3.80E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 7.50E-3 1.00E-2 9.68E-3 9.70E-3 9.71E-3 9.71E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.77 0.78 0.79 0.79 0.79 0.79 0.79 0.0 0.0 0.0 +dft:total 1 1 1 0.78 0.79 0.80 0.81 0.81 0.81 0.81 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.560000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F T T F 0.000000 0.440000 + 30 F F F F T 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 T T F F F 1.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M05-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.560 + M05-2X metaGGA Exchange Functional 0.440 + M05-2X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 79.1 + Time prior to 1st pass: 79.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.2906803188 -2.24D+03 1.62D-02 1.82D-01 79.3 + 6.59D-03 1.60D-01 + d= 0,ls=0.0,diis 2 -2235.3148853344 -2.42D-02 1.90D-03 1.36D-03 79.4 + 4.61D-03 1.68D-03 + d= 0,ls=0.0,diis 3 -2235.3159996717 -1.11D-03 7.94D-04 1.09D-04 79.5 + 4.81D-04 1.93D-04 + d= 0,ls=0.0,diis 4 -2235.3160726981 -7.30D-05 1.53D-04 5.14D-06 79.6 + 1.91D-04 4.95D-06 + d= 0,ls=0.0,diis 5 -2235.3160758704 -3.17D-06 4.83D-06 3.28D-09 79.7 + 1.20D-05 4.55D-08 + d= 0,ls=0.0,diis 6 -2235.3160758756 -5.15D-09 5.94D-07 1.35D-10 79.9 + 2.18D-06 6.64D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.316075875581 + One electron energy = -3111.839502690845 + Coulomb energy = 959.373080836819 + Exchange-Corr. energy = -82.849654021555 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000008351 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.902076D+01 + MO Center= 2.7D-17, -2.5D-17, -2.7D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.794656 1 As px 7 -0.582670 1 As py + + Vector 6 Occ=1.000000D+00 E=-7.336707D+00 + MO Center= -3.3D-17, -9.5D-17, 1.5D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.124039 1 As s 2 -0.489475 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.397680D+00 + MO Center= 1.6D-17, 1.4D-16, -7.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.872859 1 As pz 9 0.581746 1 As px + 8 0.349065 1 As pz 10 -0.272883 1 As py + 6 0.232646 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.397680D+00 + MO Center= 1.5D-16, -3.2D-17, 1.8D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.811686 1 As px 11 -0.641808 1 As pz + 6 0.324601 1 As px 10 -0.322529 1 As py + 8 -0.256665 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.397680D+00 + MO Center= 7.2D-18, 2.6D-16, 1.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.998141 1 As py 9 0.421324 1 As px + 7 0.399167 1 As py 6 0.168492 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.888167D+00 + MO Center= -3.2D-18, -1.0D-17, 1.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.862370 1 As dyy 18 0.786063 1 As dxx + 22 0.442655 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-1.888167D+00 + MO Center= 1.1D-17, -1.0D-16, -9.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.641273 1 As dyz 21 0.257627 1 As dyy + 19 -0.205550 1 As dxy 18 -0.188093 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-1.888167D+00 + MO Center= -1.3D-17, -2.3D-17, -4.6D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.380462 1 As dxy 20 -1.002660 1 As dxz + 22 0.174714 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.888167D+00 + MO Center= -3.5D-17, -3.2D-17, -4.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.390742 1 As dxz 19 0.990821 1 As dxy + 22 0.159642 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.888167D+00 + MO Center= -1.5D-17, 6.0D-18, -8.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.984854 1 As dzz 18 -0.571671 1 As dxx + 21 -0.413182 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-6.943160D-01 + MO Center= -1.7D-15, 7.6D-16, 7.6D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.632057 1 As s 5 0.417437 1 As s + 3 -0.411206 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.060311D-01 + MO Center= 1.4D-16, -2.1D-16, -7.5D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.743103 1 As pz 13 0.394461 1 As py + 11 -0.290225 1 As pz 17 -0.232456 1 As pz + 12 -0.158673 1 As px 10 -0.154060 1 As py + + Vector 17 Occ=1.000000D+00 E=-3.060311D-01 + MO Center= -3.8D-16, -5.6D-17, 3.7D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.718982 1 As py 14 -0.422860 1 As pz + 10 -0.280805 1 As py 16 -0.224910 1 As py + 12 -0.192960 1 As px 11 0.165152 1 As pz + + Vector 18 Occ=1.000000D+00 E=-3.060311D-01 + MO Center= 1.8D-15, 7.3D-16, 6.3D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.818882 1 As px 9 -0.319822 1 As px + 15 -0.256161 1 As px 13 0.245854 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.336041D-01 + MO Center= -7.6D-14, 3.6D-15, 1.2D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.078765 1 As s 4 -1.756235 1 As s + 24 -0.569493 1 As dxx 27 -0.569493 1 As dyy + 29 -0.569493 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.429470D-01 + MO Center= 2.1D-15, 9.8D-15, 9.2D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.259807 1 As py 13 1.077780 1 As py + 10 -0.293880 1 As py 15 0.254078 1 As px + 12 0.217367 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.429470D-01 + MO Center= 7.4D-14, -1.4D-14, -5.1D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.264170 1 As px 12 1.081513 1 As px + 9 -0.294898 1 As px 16 -0.246385 1 As py + 13 -0.210786 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.429470D-01 + MO Center= 3.9D-17, 5.5D-16, -8.1D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.282135 1 As pz 14 1.096882 1 As pz + 11 -0.299088 1 As pz + + Vector 23 Occ=0.000000D+00 E= 4.226999D-01 + MO Center= -3.8D-16, -7.4D-16, 3.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.050620 1 As dyz 25 0.947954 1 As dxy + 24 0.581951 1 As dxx 29 -0.451634 1 As dzz + 22 -0.253347 1 As dyz 19 -0.228590 1 As dxy + + Vector 24 Occ=0.000000D+00 E= 4.226999D-01 + MO Center= -1.2D-16, -2.0D-16, -2.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.885901 1 As dyz 29 0.854463 1 As dzz + 24 -0.506696 1 As dxx 25 0.353893 1 As dxy + 27 -0.347766 1 As dyy 22 -0.213627 1 As dyz + 23 -0.206046 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 4.226999D-01 + MO Center= -5.0D-16, -5.5D-16, -2.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.905286 1 As dyy 28 0.749547 1 As dyz + 24 -0.578597 1 As dxx 29 -0.326689 1 As dzz + 21 -0.218301 1 As dyy 25 -0.190854 1 As dxy + 22 -0.180746 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.226999D-01 + MO Center= 5.0D-16, 1.0D-16, -3.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.413068 1 As dxy 28 -0.770116 1 As dyz + 26 -0.384208 1 As dxz 19 -0.340748 1 As dxy + 24 -0.331201 1 As dxx 27 0.290310 1 As dyy + 22 0.185706 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 4.226999D-01 + MO Center= -8.5D-16, -3.9D-17, -1.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.721198 1 As dxz 20 -0.415050 1 As dxz + 28 -0.291934 1 As dyz 25 0.267777 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.267911D+00 + MO Center= 2.2D-16, -1.4D-16, 8.3D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.470352 1 As s 24 -1.830304 1 As dxx + 27 -1.830304 1 As dyy 29 -1.830304 1 As dzz + 4 0.779438 1 As s 3 -0.595516 1 As s + 2 0.186175 1 As s 18 -0.164455 1 As dxx + 21 -0.164455 1 As dyy 23 -0.164455 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.901227D+01 + MO Center= -1.2D-17, 7.1D-18, 3.7D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.901681 1 As pz 6 0.401505 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.326354D+00 + MO Center= -1.1D-16, -7.2D-17, 4.9D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.121990 1 As s 2 -0.489821 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.384325D+00 + MO Center= 1.8D-16, 1.4D-16, -1.6D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.799068 1 As py 11 -0.641908 1 As pz + 9 0.353198 1 As px 7 0.319586 1 As py + 8 -0.256730 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.384325D+00 + MO Center= 2.4D-17, 3.3D-16, -1.0D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.751145 1 As pz 10 0.728604 1 As py + 8 0.300419 1 As pz 7 0.291404 1 As py + 9 -0.283236 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.384325D+00 + MO Center= 2.8D-16, 1.8D-16, -1.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.985055 1 As px 11 0.446139 1 As pz + 6 0.393971 1 As px 8 0.178432 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.878807D+00 + MO Center= -2.4D-17, -8.6D-17, -3.8D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.896142 1 As dxx 21 -0.819552 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.878807D+00 + MO Center= -4.2D-17, -2.2D-17, 1.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.883835 1 As dzz 20 0.641269 1 As dxz + 21 -0.501405 1 As dyy 18 -0.382430 1 As dxx + 19 -0.345901 1 As dxy 22 -0.272900 1 As dyz + + Vector 12 Occ=1.000000D+00 E=-1.878807D+00 + MO Center= -4.3D-17, 7.9D-17, -1.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.151931 1 As dxz 22 -1.067658 1 As dyz + 23 -0.400992 1 As dzz 21 0.220961 1 As dyy + 18 0.180032 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-1.878807D+00 + MO Center= -4.8D-19, -9.4D-17, -5.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.042329 1 As dyz 20 1.027750 1 As dxz + 19 0.904281 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.878807D+00 + MO Center= 8.2D-17, -1.0D-18, -4.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.418509 1 As dxy 22 -0.813740 1 As dyz + 20 -0.410033 1 As dxz 23 0.198085 1 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.369546D-01 + MO Center= -1.2D-15, 8.2D-16, 9.0D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.651982 1 As s 4 0.535736 1 As s + 3 -0.428285 1 As s + + Vector 16 Occ=0.000000D+00 E=-7.955993D-02 + MO Center= -8.3D-16, -3.6D-16, -8.7D-16, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.492298 1 As pz 17 -0.475320 1 As pz + 13 0.302406 1 As py 16 -0.291977 1 As py + 11 -0.217375 1 As pz + + Vector 17 Occ=0.000000D+00 E=-7.955993D-02 + MO Center= -7.2D-16, 9.4D-17, 2.8D-16, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.424906 1 As py 16 -0.410252 1 As py + 12 -0.306125 1 As px 15 0.295568 1 As px + 14 -0.245326 1 As pz 17 0.236865 1 As pz + 10 -0.187618 1 As py + + Vector 18 Occ=0.000000D+00 E=-7.955993D-02 + MO Center= 4.1D-16, 9.5D-16, 7.4D-16, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.489994 1 As px 15 -0.473095 1 As px + 13 0.249896 1 As py 16 -0.241278 1 As py + 9 -0.216357 1 As px 14 -0.178608 1 As pz + 17 0.172448 1 As pz + + Vector 19 Occ=0.000000D+00 E= 1.943002D-01 + MO Center= -6.5D-15, -3.2D-15, 5.1D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.222332 1 As s 4 -1.744712 1 As s + 24 -0.664149 1 As dxx 27 -0.664149 1 As dyy + 29 -0.664149 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.853220D-01 + MO Center= 6.9D-16, 3.5D-15, 1.5D-16, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.242967 1 As py 16 1.167005 1 As py + 10 -0.361331 1 As py 12 0.268161 1 As px + 15 0.251773 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.853220D-01 + MO Center= -6.7D-16, 2.2D-16, -2.6D-15, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.230296 1 As pz 17 1.155109 1 As pz + 11 -0.357648 1 As pz 12 0.306431 1 As px + 15 0.287704 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.853220D-01 + MO Center= 6.2D-15, -1.2D-15, -1.7D-15, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.205210 1 As px 15 1.131556 1 As px + 9 -0.350355 1 As px 14 -0.321323 1 As pz + 17 -0.301686 1 As pz 13 -0.250124 1 As py + 16 -0.234838 1 As py + + Vector 23 Occ=0.000000D+00 E= 5.199426D-01 + MO Center= 1.9D-16, 6.7D-17, -4.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.002422 1 As dzz 27 -0.632235 1 As dyy + 24 -0.370186 1 As dxx 23 -0.233471 1 As dzz + 26 0.195804 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 5.199426D-01 + MO Center= 1.3D-15, -7.0D-17, -2.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.934524 1 As dxx 27 -0.777692 1 As dyy + 28 -0.315098 1 As dyz 18 -0.217657 1 As dxx + 21 0.181130 1 As dyy 25 0.158350 1 As dxy + 29 -0.156832 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 5.199426D-01 + MO Center= 9.2D-16, -6.5D-16, -3.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.664271 1 As dxy 26 0.460890 1 As dxz + 19 -0.387620 1 As dxy 28 -0.321062 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.199426D-01 + MO Center= 6.2D-16, -6.0D-16, 1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.371656 1 As dyz 26 -0.935663 1 As dxz + 25 0.552998 1 As dxy 22 -0.319468 1 As dyz + 20 0.217922 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 5.199426D-01 + MO Center= 8.1D-16, 6.7D-16, -9.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.415488 1 As dxz 28 1.018760 1 As dyz + 20 -0.329677 1 As dxz 22 -0.237276 1 As dyz + 25 -0.172103 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.322281D+00 + MO Center= 4.7D-17, 3.0D-16, -1.8D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.299758 1 As s 24 -1.796802 1 As dxx + 27 -1.796802 1 As dyy 29 -1.796802 1 As dzz + 4 0.856979 1 As s 3 -0.594900 1 As s + 2 0.190350 1 As s 18 -0.156907 1 As dxx + 21 -0.156907 1 As dyy 23 -0.156907 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 8 7 10 + overlap 1.000 1.000 0.971 0.856 0.860 1.000 0.837 0.806 0.788 0.952 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 14 13 11 15 16 17 18 19 20 + overlap 0.567 0.756 0.841 0.861 0.998 0.946 0.920 0.894 0.997 0.971 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 21 26 23 24 25 27 28 29 + overlap 0.956 0.954 0.613 0.783 0.849 0.815 0.661 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7542 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 2.00E-3 2.00E-3 2.00E-3 3.00E-4 3.02E-4 3.04E-4 5.07E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.40E-2 6.70E-2 6.76E-2 6.76E-2 6.76E-2 6.76E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.70 0.70 0.70 0.71 0.71 0.71 0.12 0.0 0.0 0.0 +dft:xcrho 60 63 72 0.24 0.25 0.26 0.25 0.25 0.26 3.64E-3 0.0 0.0 0.0 +dft:tabcd 60 63 72 0.16 0.16 0.17 0.16 0.16 0.16 2.29E-3 0.0 0.0 0.0 +dft:ebf 60 63 72 4.10E-2 4.17E-2 4.30E-2 4.46E-2 4.60E-2 4.80E-2 6.66E-4 0.0 0.0 0.0 +dft:excf 60 63 72 5.10E-2 5.65E-2 6.10E-2 5.40E-2 5.70E-2 6.05E-2 8.40E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 1.75E-3 1.75E-3 1.76E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.72E-5 5.01E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.46E-3 1.47E-3 1.47E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.25E-3 5.00E-3 4.84E-3 4.84E-3 4.84E-3 8.07E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.70 0.70 0.71 0.71 0.71 0.71 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.75E-3 6.00E-3 3.71E-3 3.81E-3 3.85E-3 4.23E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 8.50E-3 1.00E-2 9.95E-3 9.97E-3 9.97E-3 9.97E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.78 0.79 0.79 0.80 0.80 0.80 0.80 0.0 0.0 0.0 +dft:total 1 1 1 0.79 0.80 0.81 0.81 0.81 0.81 0.81 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.270000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F T 0.000000 0.000000 + 36 F F T T F 0.000000 1.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 T T F F F 1.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Method XC Functional + Hartree-Fock (Exact) Exchange 0.270 + M06 Exchange Functional 1.000 + M06 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 79.9 + Time prior to 1st pass: 79.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.2642827501 -2.24D+03 1.80D-02 3.65D-02 80.1 + 5.49D-03 2.28D-02 + d= 0,ls=0.0,diis 2 -2235.2822580743 -1.80D-02 3.67D-03 2.41D-03 80.2 + 2.43D-03 1.97D-03 + d= 0,ls=0.0,diis 3 -2235.2835366262 -1.28D-03 8.57D-04 2.14D-04 80.3 + 6.21D-04 2.61D-04 + d= 0,ls=0.0,diis 4 -2235.2836422123 -1.06D-04 5.84D-05 9.49D-07 80.5 + 1.86D-04 2.54D-06 + d= 0,ls=0.0,diis 5 -2235.2836439148 -1.70D-06 2.17D-05 1.60D-08 80.6 + 7.20D-05 1.53D-07 + d= 0,ls=0.0,diis 6 -2235.2836440572 -1.42D-07 1.75D-06 2.38D-10 80.7 + 7.08D-06 1.17D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.283644057238 + One electron energy = -3111.599850794137 + Coulomb energy = 959.122427893010 + Exchange-Corr. energy = -82.806221156112 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000009891 + + Total iterative time = 0.8s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.842338D+01 + MO Center= 4.4D-18, -1.0D-17, -2.4D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.847909 1 As px 7 -0.454510 1 As py + 8 0.246233 1 As pz + + Vector 6 Occ=1.000000D+00 E=-7.210081D+00 + MO Center= 2.6D-16, -6.7D-17, -5.8D-18, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.148071 1 As s 2 -0.487005 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.217324D+00 + MO Center= -5.1D-17, 1.7D-16, 2.0D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.769963 1 As py 9 0.589390 1 As px + 11 -0.487310 1 As pz 7 0.307589 1 As py + 6 0.235452 1 As px 8 -0.194673 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.217324D+00 + MO Center= -2.9D-16, 1.0D-16, -2.0D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.911106 1 As px 10 -0.506997 1 As py + 6 0.363973 1 As px 11 0.300892 1 As pz + 7 -0.202538 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.217324D+00 + MO Center= -7.7D-18, -1.8D-16, 1.4D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.921785 1 As pz 10 0.572543 1 As py + 8 0.368239 1 As pz 7 0.228723 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.730192D+00 + MO Center= 6.8D-17, -7.9D-17, 1.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.800057 1 As dyz 19 0.793495 1 As dxy + 18 -0.665830 1 As dxx 20 0.523814 1 As dxz + 21 0.470560 1 As dyy 23 0.195270 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.730192D+00 + MO Center= 3.4D-17, 1.0D-16, -2.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.444565 1 As dyz 19 0.474377 1 As dxy + 21 0.447173 1 As dyy 18 -0.319827 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-1.730192D+00 + MO Center= -1.6D-16, 1.6D-16, -7.1D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.440928 1 As dxy 18 0.509520 1 As dxx + 21 -0.356099 1 As dyy 20 -0.223988 1 As dxz + 23 -0.153421 1 As dzz + + Vector 13 Occ=1.000000D+00 E=-1.730192D+00 + MO Center= -3.5D-17, 1.0D-17, -6.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.618727 1 As dxz 18 0.291096 1 As dxx + 22 0.265914 1 As dyz 21 -0.167562 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-1.730192D+00 + MO Center= -2.9D-18, -5.5D-17, -2.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.943477 1 As dzz 21 -0.637981 1 As dyy + 22 0.385726 1 As dyz 18 -0.305495 1 As dxx + + Vector 15 Occ=1.000000D+00 E=-6.033449D-01 + MO Center= 2.4D-15, -1.5D-15, -7.6D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.638424 1 As s 5 0.395156 1 As s + 3 -0.391420 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.497847D-01 + MO Center= 8.1D-16, -9.1D-16, 2.3D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.829764 1 As py 10 -0.323761 1 As py + 16 -0.289312 1 As py + + Vector 17 Occ=1.000000D+00 E=-2.497847D-01 + MO Center= -7.7D-17, -1.2D-15, -9.8D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.803457 1 As pz 11 -0.313497 1 As pz + 17 -0.280140 1 As pz 12 0.227658 1 As px + + Vector 18 Occ=1.000000D+00 E=-2.497847D-01 + MO Center= -1.7D-15, -5.6D-16, 7.2D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.797950 1 As px 9 -0.311348 1 As px + 15 -0.278220 1 As px 14 -0.230069 1 As pz + + Vector 19 Occ=0.000000D+00 E= 1.892092D-01 + MO Center= 1.7D-13, -2.7D-14, 3.6D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.270327 1 As px 12 1.106402 1 As px + 9 -0.301676 1 As px 16 -0.199215 1 As py + 13 -0.173508 1 As py + + Vector 20 Occ=0.000000D+00 E= 1.892092D-01 + MO Center= -2.5D-15, -1.5D-14, 8.9D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.270329 1 As py 13 1.106404 1 As py + 10 -0.301677 1 As py 15 0.199210 1 As px + 12 0.173503 1 As px + + Vector 21 Occ=0.000000D+00 E= 1.892092D-01 + MO Center= 2.1D-17, -2.9D-17, -4.6D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.285850 1 As pz 14 1.119923 1 As pz + 11 -0.305363 1 As pz + + Vector 22 Occ=0.000000D+00 E= 1.967840D-01 + MO Center= -1.7D-13, 4.3D-14, 4.5D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.171882 1 As s 4 -1.728063 1 As s + 24 -0.618922 1 As dxx 27 -0.618922 1 As dyy + 29 -0.618922 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 3.757112D-01 + MO Center= -1.0D-16, -1.1D-16, 3.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.828730 1 As dzz 24 0.773622 1 As dxx + 28 0.527438 1 As dyz 25 0.523220 1 As dxy + 23 0.200389 1 As dzz 18 -0.187064 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.757112D-01 + MO Center= -1.7D-15, 8.4D-16, 8.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.499069 1 As dxy 29 0.434050 1 As dzz + 26 -0.399957 1 As dxz 28 0.369981 1 As dyz + 19 -0.362479 1 As dxy 27 -0.286552 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 3.757112D-01 + MO Center= 1.5D-15, 3.5D-15, -1.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.984851 1 As dxz 28 0.932175 1 As dyz + 27 -0.616097 1 As dyy 25 -0.368468 1 As dxy + 29 0.369728 1 As dzz 24 0.246369 1 As dxx + 20 -0.238140 1 As dxz 22 -0.225402 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.757112D-01 + MO Center= -6.2D-16, -1.3D-15, -1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.037531 1 As dyz 27 0.747102 1 As dyy + 24 -0.599923 1 As dxx 26 0.402286 1 As dxz + 22 -0.250878 1 As dyz 21 -0.180651 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 3.757112D-01 + MO Center= -4.0D-16, 2.6D-17, 4.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.355309 1 As dxz 28 -0.876411 1 As dyz + 25 0.678993 1 As dxy 20 -0.327718 1 As dxz + 22 0.211919 1 As dyz 19 -0.164182 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.175495D+00 + MO Center= -2.1D-16, -8.7D-17, 8.7D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.380581 1 As s 24 -1.806505 1 As dxx + 27 -1.806505 1 As dyy 29 -1.806505 1 As dzz + 4 0.808157 1 As s 3 -0.636454 1 As s + 2 0.181503 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.841708D+01 + MO Center= -5.0D-18, 1.1D-17, -2.3D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.649796 1 As pz 7 0.620307 1 As py + 6 0.423239 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.204397D+00 + MO Center= 2.0D-16, -1.6D-16, -2.3D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.147622 1 As s 2 -0.486647 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.209305D+00 + MO Center= -1.7D-16, 4.2D-17, -1.3D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.029387 1 As px 6 0.411293 1 As px + 11 0.313231 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.209305D+00 + MO Center= 7.0D-17, -1.0D-16, 3.0D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.986614 1 As pz 8 0.394203 1 As pz + 9 -0.339338 1 As px 10 0.296123 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.209305D+00 + MO Center= 8.3D-17, -2.5D-16, -6.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.034438 1 As py 7 0.413311 1 As py + 11 -0.323613 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.721893D+00 + MO Center= 1.2D-18, 7.9D-17, 1.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.941663 1 As dyy 18 -0.735486 1 As dxx + 23 -0.206176 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.721893D+00 + MO Center= -9.1D-17, 1.8D-17, -8.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.937195 1 As dzz 18 -0.651762 1 As dxx + 22 0.322347 1 As dyz 21 -0.285433 1 As dyy + 19 0.265692 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.721893D+00 + MO Center= -1.2D-16, -1.4D-16, -1.5D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.346103 1 As dxz 19 1.027988 1 As dxy + 22 -0.162973 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.721893D+00 + MO Center= -4.0D-17, -1.2D-17, 3.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.436405 1 As dyz 19 0.741178 1 As dxy + 20 -0.453634 1 As dxz 23 -0.210684 1 As dzz + + Vector 14 Occ=1.000000D+00 E=-1.721893D+00 + MO Center= 2.7D-17, 1.3D-17, -1.3D-19, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.129348 1 As dxy 20 -0.956690 1 As dxz + 22 -0.871649 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-5.208753D-01 + MO Center= 2.1D-15, -1.0D-15, -6.8D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.624680 1 As s 3 -0.431340 1 As s + 5 0.412232 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.132935D-01 + MO Center= 5.3D-16, 6.1D-16, -7.6D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.661543 1 As py 12 -0.410166 1 As px + 16 -0.296625 1 As py 10 -0.264295 1 As py + 15 0.183912 1 As px 9 0.163867 1 As px + + Vector 17 Occ=0.000000D+00 E=-1.132935D-01 + MO Center= 1.1D-15, -2.5D-16, 2.9D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.730345 1 As pz 17 -0.327474 1 As pz + 11 -0.291782 1 As pz 12 0.270804 1 As px + + Vector 18 Occ=0.000000D+00 E=-1.132935D-01 + MO Center= 1.4D-15, -1.0D-15, -2.4D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.609171 1 As px 13 0.411217 1 As py + 15 -0.273142 1 As px 14 -0.269205 1 As pz + 9 -0.243372 1 As px 16 -0.184383 1 As py + 10 -0.164287 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.673835D-01 + MO Center= -2.9D-13, -1.0D-13, -4.7D-13, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.913291 1 As s 4 -1.792515 1 As s + 24 -0.482717 1 As dxx 27 -0.482717 1 As dyy + 29 -0.482717 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.684523D-01 + MO Center= 2.1D-13, 1.2D-13, -2.6D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.090061 1 As px 12 0.992915 1 As px + 16 0.639179 1 As py 13 0.582215 1 As py + 9 -0.275610 1 As px 10 -0.161609 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.684523D-01 + MO Center= -7.9D-15, 1.4D-14, 2.3D-15, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.094660 1 As py 13 0.997104 1 As py + 15 -0.619040 1 As px 12 -0.563871 1 As px + 10 -0.276773 1 As py 17 0.183533 1 As pz + 14 0.167177 1 As pz 9 0.156518 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.684523D-01 + MO Center= 8.3D-14, -3.6D-14, 5.0D-13, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.250239 1 As pz 14 1.138818 1 As pz + 11 -0.316109 1 As pz 15 0.209125 1 As px + 12 0.190488 1 As px + + Vector 23 Occ=0.000000D+00 E= 4.197791D-01 + MO Center= -1.0D-15, 4.9D-16, 1.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.181592 1 As dxz 28 -0.850151 1 As dyz + 25 -0.590284 1 As dxy 29 -0.466923 1 As dzz + 20 -0.281972 1 As dxz 27 0.277900 1 As dyy + 22 0.202878 1 As dyz 24 0.189023 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.197791D-01 + MO Center= -1.5D-15, -4.9D-16, 3.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.848898 1 As dyz 29 -0.800073 1 As dzz + 24 0.703778 1 As dxx 25 0.318868 1 As dxy + 22 -0.202579 1 As dyz 23 0.190927 1 As dzz + 18 -0.167948 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 4.197791D-01 + MO Center= -1.6D-15, 9.1D-16, 7.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.619637 1 As dxy 28 -0.626052 1 As dyz + 19 -0.386506 1 As dxy 26 0.269654 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 4.197791D-01 + MO Center= -2.0D-16, 9.5D-16, 1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.951565 1 As dyy 24 -0.698072 1 As dxx + 28 0.451637 1 As dyz 29 -0.253492 1 As dzz + 21 -0.227079 1 As dyy 18 0.166586 1 As dxx + + Vector 27 Occ=0.000000D+00 E= 4.197791D-01 + MO Center= -5.6D-16, -1.8D-17, 7.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.277380 1 As dxz 28 1.044031 1 As dyz + 29 0.341434 1 As dzz 20 -0.304831 1 As dxz + 22 -0.249145 1 As dyz 25 0.236288 1 As dxy + 27 -0.193284 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.202765D+00 + MO Center= 5.4D-16, 2.9D-16, 1.6D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.607027 1 As s 24 -1.853106 1 As dxx + 27 -1.853106 1 As dyy 29 -1.853106 1 As dzz + 4 0.692575 1 As s 3 -0.605704 1 As s + 2 0.175289 1 As s 18 -0.159956 1 As dxx + 21 -0.159956 1 As dyy 23 -0.159956 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 7 8 10 + overlap 1.000 1.000 0.754 0.969 0.724 1.000 0.792 0.818 0.913 0.582 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 14 12 11 15 16 17 18 20 21 + overlap 0.840 0.645 0.713 0.913 1.000 0.900 0.994 0.896 0.768 0.775 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 24 23 27 26 23 28 29 + overlap 0.982 0.997 0.972 0.733 0.819 0.882 0.670 0.997 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7501 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.83E-4 2.84E-4 2.87E-4 4.78E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.52E-2 6.70E-2 6.76E-2 6.76E-2 6.76E-2 6.76E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.76 0.76 0.76 0.77 0.77 0.77 0.13 0.0 0.0 0.0 +dft:xcrho 54 63 66 0.25 0.25 0.25 0.25 0.25 0.25 3.84E-3 0.0 0.0 0.0 +dft:tabcd 54 63 66 0.14 0.16 0.17 0.15 0.16 0.16 2.49E-3 0.0 0.0 0.0 +dft:ebf 54 63 66 4.30E-2 4.62E-2 5.00E-2 4.55E-2 4.64E-2 4.83E-2 7.32E-4 0.0 0.0 0.0 +dft:excf 54 63 66 0.12 0.12 0.13 0.11 0.12 0.13 1.94E-3 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 3.25E-3 4.00E-3 1.78E-3 1.78E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.82E-5 4.96E-5 5.10E-5 8.50E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.45E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.50E-3 4.00E-3 4.80E-3 4.80E-3 4.81E-3 8.01E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.76 0.76 0.76 0.77 0.77 0.77 0.13 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.00E-3 1.00E-3 3.66E-3 3.75E-3 3.79E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 6.25E-3 9.00E-3 9.90E-3 9.92E-3 9.92E-3 9.92E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.84 0.84 0.85 0.86 0.86 0.86 0.86 0.0 0.0 0.0 +dft:total 1 1 1 0.85 0.86 0.86 0.87 0.87 0.87 0.87 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 0.9s wall: 0.9s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 T T F F F 1.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F T 0.000000 0.000000 + 34 F F T T F 0.000000 1.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-L Method XC Functional + M06-L Exchange Functional 1.000 + M06-L Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 80.8 + Time prior to 1st pass: 80.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.2207472169 -2.24D+03 1.85D-02 4.35D-02 80.9 + 6.24D-03 3.02D-02 + d= 0,ls=0.0,diis 2 -2235.2402984499 -1.96D-02 3.46D-03 2.08D-03 81.1 + 4.97D-03 2.49D-03 + d= 0,ls=0.0,diis 3 -2235.2418141298 -1.52D-03 1.09D-03 4.09D-04 81.2 + 1.15D-03 6.68D-04 + d= 0,ls=0.0,diis 4 -2235.2420542837 -2.40D-04 1.13D-04 1.65D-06 81.3 + 6.01D-04 1.19D-05 + d= 0,ls=0.0,diis 5 -2235.2420601607 -5.88D-06 2.38D-05 6.92D-08 81.5 + 1.34D-04 4.11D-07 + d= 0,ls=0.0,diis 6 -2235.2420603716 -2.11D-07 6.38D-07 1.28D-10 81.6 + 1.78D-06 1.50D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.242060371589 + One electron energy = -3111.517562052018 + Coulomb energy = 959.040213610217 + Exchange-Corr. energy = -82.764711929788 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000009125 + + Total iterative time = 0.8s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.803141D+01 + MO Center= -1.5D-18, -4.1D-17, -1.5D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.739279 1 As py 8 0.638348 1 As pz + 6 0.178347 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.074534D+00 + MO Center= 7.0D-17, -1.2D-17, 1.1D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.158419 1 As s 2 -0.486347 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.077191D+00 + MO Center= 1.0D-17, 4.6D-16, 6.0D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.067444 1 As py 7 0.426777 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.077191D+00 + MO Center= -2.3D-17, -1.2D-17, -6.4D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.925842 1 As px 11 0.534318 1 As pz + 6 0.370163 1 As px 8 0.213627 1 As pz + 10 0.185220 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.077191D+00 + MO Center= 3.7D-17, -2.1D-17, -4.4D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.933370 1 As pz 9 -0.550057 1 As px + 8 0.373173 1 As pz 6 -0.219920 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.606254D+00 + MO Center= -3.8D-17, -7.5D-17, 4.0D-19, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.862613 1 As dyy 18 0.850973 1 As dxx + + Vector 11 Occ=1.000000D+00 E=-1.606254D+00 + MO Center= -1.6D-17, -1.3D-17, 3.9D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.988782 1 As dzz 18 -0.503305 1 As dxx + 21 -0.485478 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.606254D+00 + MO Center= -3.1D-17, 1.3D-16, 1.7D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.664830 1 As dyz 20 -0.388330 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.606254D+00 + MO Center= -1.1D-18, -1.2D-17, -5.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.534604 1 As dxz 19 0.702929 1 As dxy + 22 0.300718 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.606254D+00 + MO Center= -6.1D-17, 7.7D-17, -2.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.556677 1 As dxy 20 -0.656093 1 As dxz + 22 -0.280931 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-5.600474D-01 + MO Center= -4.9D-16, -1.5D-16, 1.4D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.635267 1 As s 5 0.427917 1 As s + 3 -0.408601 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.186629D-01 + MO Center= 4.3D-16, -3.8D-16, -3.3D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.655065 1 As pz 12 -0.475683 1 As px + 11 -0.255292 1 As pz 13 0.244797 1 As py + 17 -0.216787 1 As pz 9 0.185383 1 As px + 15 0.157422 1 As px + + Vector 17 Occ=1.000000D+00 E=-2.186629D-01 + MO Center= -3.1D-16, 1.1D-16, 1.9D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.606809 1 As px 14 0.533802 1 As pz + 13 -0.249295 1 As py 9 -0.236485 1 As px + 11 -0.208033 1 As pz 15 -0.200817 1 As px + 17 -0.176656 1 As pz + + Vector 18 Occ=1.000000D+00 E=-2.186629D-01 + MO Center= 1.2D-16, 4.3D-16, 4.1D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.770218 1 As py 12 0.347590 1 As px + 10 -0.300169 1 As py 16 -0.254895 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.779973D-01 + MO Center= -1.4D-15, 3.7D-15, 1.3D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.060311 1 As s 4 -1.756420 1 As s + 24 -0.560223 1 As dxx 27 -0.560223 1 As dyy + 29 -0.560223 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.103256D-01 + MO Center= 2.9D-15, -1.4D-15, -1.4D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.156073 1 As px 12 0.998149 1 As px + 16 -0.568520 1 As py 13 -0.490858 1 As py + 9 -0.271633 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.103256D-01 + MO Center= -7.4D-16, -2.1D-15, -1.4D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.271564 1 As pz 14 1.097864 1 As pz + 11 -0.298769 1 As pz 16 0.193106 1 As py + 13 0.166727 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.103256D-01 + MO Center= 1.1D-16, 3.1D-16, -1.6D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.139956 1 As py 13 0.984234 1 As py + 15 0.563615 1 As px 12 0.486623 1 As px + 10 -0.267846 1 As py 17 -0.206986 1 As pz + 14 -0.178711 1 As pz + + Vector 23 Occ=0.000000D+00 E= 3.581911D-01 + MO Center= -1.4D-16, -7.6D-17, -5.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.933497 1 As dzz 24 -0.800307 1 As dxx + 28 0.250835 1 As dyz 23 -0.230205 1 As dzz + 18 0.197360 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.581911D-01 + MO Center= 2.3D-16, -2.8D-16, -2.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.945316 1 As dyy 24 -0.563605 1 As dxx + 26 0.413559 1 As dxz 29 -0.381711 1 As dzz + 25 0.371346 1 As dxy 28 0.323281 1 As dyz + 21 -0.233120 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 3.581911D-01 + MO Center= -1.6D-16, -5.1D-17, 1.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.365607 1 As dxy 28 0.772938 1 As dyz + 26 -0.768825 1 As dxz 19 -0.336766 1 As dxy + 22 -0.190611 1 As dyz 20 0.189596 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 3.581911D-01 + MO Center= 1.6D-16, 4.9D-17, -2.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.513769 1 As dyz 25 -0.870853 1 As dxy + 22 -0.373304 1 As dyz 19 0.214757 1 As dxy + 24 0.155500 1 As dxx + + Vector 27 Occ=0.000000D+00 E= 3.581911D-01 + MO Center= -1.3D-16, -1.8D-16, -4.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.537540 1 As dxz 25 0.601122 1 As dxy + 20 -0.379166 1 As dxz 27 -0.326573 1 As dyy + 28 0.266524 1 As dyz 24 0.215807 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.201161D+00 + MO Center= -3.9D-16, -2.6D-16, 2.0D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.475355 1 As s 24 -1.824374 1 As dxx + 27 -1.824374 1 As dyy 29 -1.824374 1 As dzz + 4 0.744861 1 As s 3 -0.642910 1 As s + 2 0.174904 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.802632D+01 + MO Center= -2.2D-17, 4.0D-18, 7.3D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.952738 1 As pz 7 0.278984 1 As py + + Vector 6 Occ=1.000000D+00 E=-7.068582D+00 + MO Center= 8.7D-17, -4.9D-17, -1.4D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.157813 1 As s 2 -0.486581 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.069782D+00 + MO Center= -1.3D-16, 3.7D-18, 2.3D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.890265 1 As pz 10 -0.526473 1 As py + 8 0.355880 1 As pz 9 0.329842 1 As px + 7 -0.210456 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.069782D+00 + MO Center= 2.1D-16, 6.8D-17, -2.1D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.943367 1 As px 10 0.536235 1 As py + 6 0.377107 1 As px 7 0.214358 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.069782D+00 + MO Center= -5.3D-17, 2.2D-16, -1.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.783465 1 As py 11 0.620419 1 As pz + 9 -0.424032 1 As px 7 0.313187 1 As py + 8 0.248010 1 As pz 6 -0.169505 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.594512D+00 + MO Center= 7.0D-17, 8.7D-17, -3.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.929070 1 As dxx 21 -0.763631 1 As dyy + 23 -0.165439 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.594512D+00 + MO Center= 1.8D-17, -1.0D-16, -2.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.972831 1 As dzz 21 -0.631882 1 As dyy + 18 -0.340949 1 As dxx 20 -0.159350 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.594512D+00 + MO Center= 2.5D-17, 1.4D-17, 3.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.482852 1 As dxz 22 0.860851 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.594512D+00 + MO Center= -1.2D-16, 2.0D-16, -3.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.485258 1 As dyz 20 -0.853776 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.594512D+00 + MO Center= -6.1D-17, -3.6D-17, -5.4D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.717328 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-4.589664D-01 + MO Center= -1.5D-16, -2.5D-16, 1.5D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.637419 1 As s 4 0.550310 1 As s + 3 -0.453505 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.343129D-01 + MO Center= -4.6D-16, -1.2D-15, -5.7D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.488066 1 As px 14 0.425498 1 As pz + 13 0.318214 1 As py 15 -0.281807 1 As px + 17 -0.245680 1 As pz 9 -0.198756 1 As px + 16 -0.183735 1 As py 11 -0.173277 1 As pz + + Vector 17 Occ=0.000000D+00 E=-1.343129D-01 + MO Center= 1.2D-15, -9.5D-16, -9.3D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.556969 1 As pz 12 -0.456400 1 As px + 17 -0.321591 1 As pz 15 0.263523 1 As px + 11 -0.226816 1 As pz 9 0.185861 1 As px + + Vector 18 Occ=0.000000D+00 E=-1.343129D-01 + MO Center= 5.9D-17, 1.9D-16, 1.2D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.645953 1 As py 16 -0.372970 1 As py + 12 -0.272043 1 As px 10 -0.263053 1 As py + 14 -0.171038 1 As pz 15 0.157076 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.032981D-01 + MO Center= 4.4D-15, 5.3D-15, 2.5D-14, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.055178 1 As s 4 -1.772814 1 As s + 24 -0.572307 1 As dxx 27 -0.572307 1 As dyy + 29 -0.572307 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.557803D-01 + MO Center= -1.3D-14, -2.9D-15, -5.9D-15, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.112064 1 As px 12 1.063911 1 As px + 17 0.513606 1 As pz 14 0.491366 1 As pz + 9 -0.298060 1 As px 16 0.253630 1 As py + 13 0.242647 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.557803D-01 + MO Center= 8.1D-15, 1.9D-18, -1.7D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.135643 1 As pz 14 1.086469 1 As pz + 15 -0.524520 1 As px 12 -0.501808 1 As px + 11 -0.304380 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.557803D-01 + MO Center= 3.6D-16, -1.9D-15, 1.9D-16, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.224940 1 As py 13 1.171899 1 As py + 10 -0.328314 1 As py 15 -0.230213 1 As px + 12 -0.220244 1 As px + + Vector 23 Occ=0.000000D+00 E= 4.629403D-01 + MO Center= 3.7D-16, 5.4D-16, -3.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.184552 1 As dxz 25 -1.014043 1 As dxy + 28 0.658550 1 As dyz 27 0.296615 1 As dyy + 20 -0.282918 1 As dxz 19 0.242194 1 As dxy + 22 -0.157288 1 As dyz 24 -0.155066 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.629403D-01 + MO Center= -7.8D-16, 4.9D-17, -1.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.031628 1 As dxz 27 -0.715577 1 As dyy + 29 0.592778 1 As dzz 28 -0.486092 1 As dyz + 25 0.267740 1 As dxy 20 -0.246393 1 As dxz + 21 0.170908 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 4.629403D-01 + MO Center= -2.7D-16, 7.1D-17, 1.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.804580 1 As dzz 26 -0.646664 1 As dxz + 24 -0.634877 1 As dxx 25 -0.600744 1 As dxy + 28 0.437903 1 As dyz 23 -0.192165 1 As dzz + 27 -0.169703 1 As dyy 20 0.154449 1 As dxz + 18 0.151634 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 4.629403D-01 + MO Center= 1.3D-16, 2.8D-16, -2.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.770975 1 As dxx 28 0.709271 1 As dyz + 27 -0.643560 1 As dyy 25 -0.623073 1 As dxy + 26 -0.434005 1 As dxz 18 -0.184139 1 As dxx + 22 -0.169402 1 As dyz 21 0.153707 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 4.629403D-01 + MO Center= -3.3D-16, 7.8D-16, -4.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.328331 1 As dyz 25 1.131450 1 As dxy + 22 -0.317258 1 As dyz 19 -0.270235 1 As dxy + 26 0.235170 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.236120D+00 + MO Center= 6.1D-17, -2.4D-16, -7.1D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.459313 1 As s 24 -1.827907 1 As dxx + 27 -1.827907 1 As dyy 29 -1.827907 1 As dzz + 4 0.756559 1 As s 3 -0.597582 1 As s + 2 0.177222 1 As s 18 -0.154834 1 As dxx + 21 -0.154834 1 As dyy 23 -0.154834 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 9 8 9 10 + overlap 1.000 1.000 0.879 0.709 0.829 1.000 0.682 0.811 0.728 0.982 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 12 14 15 17 16 18 19 20 + overlap 0.973 0.949 0.855 0.899 0.999 0.930 0.723 0.666 0.999 0.709 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 25 26 27 26 24 28 29 + overlap 0.866 0.795 0.864 0.694 0.761 0.617 0.725 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7531 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.83E-4 2.86E-4 2.88E-4 4.80E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.50E-2 6.60E-2 6.80E-2 6.75E-2 6.75E-2 6.75E-2 6.75E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.76 0.76 0.77 0.77 0.77 0.77 0.13 0.0 0.0 0.0 +dft:xcrho 54 63 78 0.24 0.25 0.26 0.24 0.25 0.26 3.30E-3 0.0 0.0 0.0 +dft:tabcd 54 63 78 0.15 0.16 0.17 0.15 0.16 0.17 2.12E-3 0.0 0.0 0.0 +dft:ebf 54 63 78 4.50E-2 4.92E-2 5.10E-2 4.49E-2 4.63E-2 4.82E-2 6.18E-4 0.0 0.0 0.0 +dft:excf 54 63 78 0.11 0.12 0.12 0.12 0.12 0.13 1.61E-3 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 1.77E-3 1.77E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.63E-5 4.86E-5 5.22E-5 8.70E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 1.45E-3 1.45E-3 1.45E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.75E-3 5.00E-3 4.79E-3 4.79E-3 4.79E-3 7.99E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.76 0.76 0.77 0.77 0.77 0.77 0.13 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.75E-3 3.00E-3 3.67E-3 3.76E-3 3.79E-3 4.17E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.75E-3 9.00E-3 9.89E-3 9.90E-3 9.91E-3 9.91E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.84 0.85 0.85 0.86 0.86 0.86 0.86 0.0 0.0 0.0 +dft:total 1 1 1 0.86 0.86 0.86 0.88 0.88 0.88 0.88 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s + + + Task times cpu: 0.9s wall: 0.9s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.540000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F T 0.000000 0.000000 + 37 F F T T F 0.000000 1.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 T T F F F 1.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 81.7 + Time prior to 1st pass: 81.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.3668107882 -2.24D+03 1.58D-02 1.94D-01 81.8 + 6.17D-03 1.74D-01 + d= 0,ls=0.0,diis 2 -2235.3879072936 -2.11D-02 1.81D-03 1.98D-03 81.9 + 4.67D-03 1.87D-03 + d= 0,ls=0.0,diis 3 -2235.3889683819 -1.06D-03 9.21D-04 1.62D-04 82.1 + 8.57D-04 1.96D-04 + d= 0,ls=0.0,diis 4 -2235.3890728463 -1.04D-04 1.42D-04 5.63D-06 82.2 + 1.91D-04 4.98D-06 + d= 0,ls=0.0,diis 5 -2235.3890763827 -3.54D-06 1.32D-06 8.09D-10 82.3 + 5.82D-06 1.02D-08 + d= 0,ls=0.0,diis 6 -2235.3890763857 -3.02D-09 7.36D-07 3.73D-11 82.4 + 8.21D-07 1.53D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.389076385713 + One electron energy = -3112.066521616578 + Coulomb energy = 959.616793074302 + Exchange-Corr. energy = -82.939347843437 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000008911 + + Total iterative time = 0.8s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.902087D+01 + MO Center= -1.6D-18, -1.5D-17, 1.8D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.791755 1 As py 8 -0.585259 1 As pz + + Vector 6 Occ=1.000000D+00 E=-7.349429D+00 + MO Center= 2.2D-17, -8.0D-17, -9.1D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.134278 1 As s 2 -0.488797 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.401489D+00 + MO Center= 7.0D-17, 1.2D-16, 1.6D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.868731 1 As pz 10 -0.610189 1 As py + 8 0.347297 1 As pz 7 -0.243939 1 As py + 9 -0.221753 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.401489D+00 + MO Center= 6.2D-17, 1.4D-16, 2.3D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.818862 1 As py 11 0.649221 1 As pz + 7 0.327361 1 As py 9 0.290130 1 As px + 8 0.259542 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.401489D+00 + MO Center= -1.3D-16, 5.1D-17, -4.3D-18, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.021200 1 As px 6 0.408250 1 As px + 10 -0.365147 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.881723D+00 + MO Center= -5.0D-17, -1.1D-17, -5.0D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.920139 1 As dxx 21 -0.733434 1 As dyy + 22 -0.313916 1 As dyz 23 -0.186705 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.881723D+00 + MO Center= 7.9D-18, 5.6D-18, -1.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.969851 1 As dzz 21 -0.641904 1 As dyy + 18 -0.327948 1 As dxx 19 -0.152064 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.881723D+00 + MO Center= -2.6D-17, -1.5D-17, 1.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.688111 1 As dyz 18 0.170748 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-1.881723D+00 + MO Center= -2.0D-16, 3.0D-17, 1.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.657682 1 As dxy 20 -0.429149 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.881723D+00 + MO Center= 4.2D-17, 1.6D-17, 3.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.658710 1 As dxz 19 0.415353 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-6.787048D-01 + MO Center= -2.8D-16, 1.9D-17, 1.9D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.635846 1 As s 5 0.432892 1 As s + 3 -0.409786 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.972289D-01 + MO Center= 1.8D-16, 7.6D-17, 4.8D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.587570 1 As pz 13 0.474719 1 As py + 12 0.386639 1 As px 11 -0.229165 1 As pz + 17 -0.191541 1 As pz 10 -0.185151 1 As py + 16 -0.154753 1 As py 9 -0.150798 1 As px + + Vector 17 Occ=1.000000D+00 E=-2.972289D-01 + MO Center= 6.2D-16, 1.1D-15, -2.4D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.602946 1 As pz 12 -0.479675 1 As px + 13 -0.355604 1 As py 11 -0.235162 1 As pz + 17 -0.196553 1 As pz 9 0.187084 1 As px + 15 0.156368 1 As px + + Vector 18 Occ=1.000000D+00 E=-2.972289D-01 + MO Center= 3.6D-16, -4.6D-16, -1.4D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.606856 1 As py 12 0.583531 1 As px + 10 0.236687 1 As py 9 -0.227590 1 As px + 16 0.197828 1 As py 15 -0.190224 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.202734D-01 + MO Center= -6.5D-15, -1.6D-14, -1.4D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.072189 1 As s 4 -1.759065 1 As s + 24 -0.565864 1 As dxx 27 -0.565864 1 As dyy + 29 -0.565864 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.393776D-01 + MO Center= -3.8D-16, -1.1D-16, 2.5D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.158182 1 As px 12 0.997496 1 As px + 17 -0.565602 1 As pz 14 -0.487130 1 As pz + 9 -0.271828 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.393776D-01 + MO Center= 3.0D-15, -3.2D-15, 6.7D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.086638 1 As pz 14 0.935877 1 As pz + 15 0.521525 1 As px 16 -0.457227 1 As py + 12 0.449169 1 As px 13 -0.393791 1 As py + 11 -0.255037 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.393776D-01 + MO Center= 3.5D-15, 1.9D-14, 6.4D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.205087 1 As py 13 1.037893 1 As py + 17 0.401422 1 As pz 14 0.345728 1 As pz + 10 -0.282837 1 As py 15 0.220120 1 As px + 12 0.189580 1 As px + + Vector 23 Occ=0.000000D+00 E= 4.204831D-01 + MO Center= -1.4D-16, 1.7D-16, 1.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.855985 1 As dxz 29 0.854455 1 As dzz + 27 -0.645605 1 As dyy 24 -0.208850 1 As dxx + 20 -0.205460 1 As dxz 23 -0.205093 1 As dzz + 21 0.154963 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 4.204831D-01 + MO Center= 4.2D-16, 3.1D-17, 2.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.971432 1 As dxx 27 -0.553050 1 As dyy + 26 0.499627 1 As dxz 29 -0.418382 1 As dzz + 18 -0.233171 1 As dxx 25 -0.172956 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 4.204831D-01 + MO Center= -7.4D-18, 1.5D-16, 4.0D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.753201 1 As dxy 19 -0.420818 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 4.204831D-01 + MO Center= -6.8D-18, -7.4D-17, 6.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.750723 1 As dyz 22 -0.420223 1 As dyz + 26 0.175474 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 4.204831D-01 + MO Center= 1.5D-16, -1.3D-16, 4.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.454499 1 As dxz 27 0.560277 1 As dyy + 20 -0.349121 1 As dxz 29 -0.349096 1 As dzz + 28 -0.225477 1 As dyz 24 -0.211181 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.266837D+00 + MO Center= 1.5D-16, 1.6D-16, 1.2D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.470094 1 As s 24 -1.828529 1 As dxx + 27 -1.828529 1 As dyy 29 -1.828529 1 As dzz + 4 0.767449 1 As s 3 -0.609374 1 As s + 2 0.182971 1 As s 18 -0.155507 1 As dxx + 21 -0.155507 1 As dyy 23 -0.155507 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.901349D+01 + MO Center= 1.6D-17, -5.0D-18, -1.0D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.976591 1 As px 7 -0.169844 1 As py + + Vector 6 Occ=1.000000D+00 E=-7.340843D+00 + MO Center= 6.9D-17, -6.7D-17, 8.4D-18, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.132775 1 As s 2 -0.489184 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.390230D+00 + MO Center= 8.6D-17, -1.9D-17, -4.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.837674 1 As pz 9 -0.627490 1 As px + 8 0.334888 1 As pz 10 0.286614 1 As py + 6 -0.250860 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.390230D+00 + MO Center= 3.4D-17, 1.0D-16, 1.3D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.890718 1 As py 11 -0.536855 1 As pz + 7 0.356094 1 As py 9 -0.309833 1 As px + 8 -0.214626 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.390230D+00 + MO Center= -2.4D-16, 2.8D-16, 4.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.829366 1 As px 10 0.549602 1 As py + 11 0.433218 1 As pz 6 0.331567 1 As px + 7 0.219721 1 As py 8 0.173193 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.871866D+00 + MO Center= 1.1D-16, -1.4D-16, -1.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.896338 1 As dyy 18 -0.813283 1 As dxx + 22 0.151412 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-1.871866D+00 + MO Center= 8.4D-18, 8.0D-17, 2.0D-19, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.676699 1 As dyz 20 0.266306 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.871866D+00 + MO Center= 2.4D-17, -5.6D-17, -4.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.978154 1 As dzz 18 -0.554319 1 As dxx + 21 -0.423835 1 As dyy 22 0.197848 1 As dyz + 19 0.178081 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.871866D+00 + MO Center= 6.1D-17, 2.7D-17, 1.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.631010 1 As dxz 19 0.450018 1 As dxy + 22 -0.303101 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.871866D+00 + MO Center= -8.8D-17, -2.7D-17, 5.1D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.648333 1 As dxy 20 -0.476535 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-4.879619D-01 + MO Center= -3.2D-16, -1.4D-16, -5.4D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.634087 1 As s 4 0.539440 1 As s + 3 -0.424153 1 As s + + Vector 16 Occ=0.000000D+00 E=-7.102458D-02 + MO Center= -6.9D-16, 6.3D-16, 4.2D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.640256 1 As px 12 -0.391135 1 As px + 16 -0.244295 1 As py 9 0.192008 1 As px + + Vector 17 Occ=0.000000D+00 E=-7.102458D-02 + MO Center= -9.0D-17, -7.2D-16, 9.7D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.621104 1 As pz 14 -0.379435 1 As pz + 16 -0.311862 1 As py 13 0.190518 1 As py + 11 0.186265 1 As pz + + Vector 18 Occ=0.000000D+00 E=-7.102458D-02 + MO Center= 2.1D-16, 2.8D-16, 6.8D-17, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.571080 1 As py 13 -0.348875 1 As py + 17 0.289547 1 As pz 15 0.270371 1 As px + 14 -0.176886 1 As pz 10 0.171263 1 As py + 12 -0.165171 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.526262D-01 + MO Center= 4.6D-15, -7.2D-16, -1.7D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.328201 1 As s 4 -1.718249 1 As s + 24 -0.720773 1 As dxx 27 -0.720773 1 As dyy + 29 -0.720773 1 As dzz 3 -0.156484 1 As s + + Vector 20 Occ=0.000000D+00 E= 2.298286D-01 + MO Center= -3.8D-15, 1.6D-15, -2.7D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.202961 1 As px 15 1.012350 1 As px + 13 -0.566357 1 As py 16 -0.476617 1 As py + 9 -0.357157 1 As px 10 0.168150 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.298286D-01 + MO Center= -3.3D-16, -2.5D-16, -1.7D-17, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.153280 1 As py 16 0.970542 1 As py + 12 0.519544 1 As px 15 0.437221 1 As px + 14 0.415327 1 As pz 17 0.349518 1 As pz + 10 -0.342407 1 As py 9 -0.154252 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.298286D-01 + MO Center= -4.4D-16, -4.1D-16, 1.5D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.263083 1 As pz 17 1.062946 1 As pz + 11 -0.375007 1 As pz 13 -0.348801 1 As py + 16 -0.293533 1 As py 12 -0.235451 1 As px + 15 -0.198144 1 As px + + Vector 23 Occ=0.000000D+00 E= 4.923746D-01 + MO Center= 3.0D-16, 9.5D-17, -5.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.480128 1 As dyz 25 -0.577031 1 As dxy + 24 0.418061 1 As dxx 22 -0.338725 1 As dyz + 27 -0.322014 1 As dyy 26 -0.178756 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 4.923746D-01 + MO Center= 3.2D-16, 1.7D-17, -2.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.639298 1 As dxz 20 -0.375151 1 As dxz + 29 -0.333805 1 As dzz 24 0.293850 1 As dxx + 25 0.195628 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 4.923746D-01 + MO Center= -2.0D-17, 1.5D-16, 3.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.815520 1 As dxx 28 -0.719281 1 As dyz + 29 -0.695801 1 As dzz 26 -0.517340 1 As dxz + 18 -0.186630 1 As dxx 22 0.164606 1 As dyz + 23 0.159233 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 4.923746D-01 + MO Center= -2.7D-17, -5.7D-16, -2.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.939318 1 As dyy 29 -0.603533 1 As dzz + 25 -0.562424 1 As dxy 24 -0.335786 1 As dxx + 28 0.286501 1 As dyz 21 -0.214961 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 4.923746D-01 + MO Center= -5.0D-17, 1.0D-17, -2.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.557093 1 As dxy 28 0.577999 1 As dyz + 26 -0.360772 1 As dxz 19 -0.356338 1 As dxy + 29 -0.273227 1 As dzz 27 0.204336 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.231357D+00 + MO Center= -9.0D-17, 1.5D-19, -3.0D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.202167 1 As s 24 -1.780541 1 As dxx + 27 -1.780541 1 As dyy 29 -1.780541 1 As dzz + 4 0.929333 1 As s 3 -0.553454 1 As s + 2 0.198782 1 As s 18 -0.175989 1 As dxx + 21 -0.175989 1 As dyy 23 -0.175989 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 9 7 10 + overlap 1.000 1.000 0.743 0.795 0.896 1.000 0.800 0.826 0.630 0.953 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 11 14 13 15 18 17 16 19 20 + overlap 0.934 0.981 0.986 0.978 0.998 0.871 0.780 0.813 0.995 0.750 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 21 26 25 27 23 24 28 29 + overlap 0.773 0.917 0.722 0.663 0.873 0.786 0.802 0.996 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7539 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.86E-4 2.88E-4 2.89E-4 4.82E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.40E-2 6.60E-2 6.80E-2 6.75E-2 6.75E-2 6.75E-2 6.75E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.74 0.75 0.75 0.75 0.75 0.75 0.13 0.0 0.0 0.0 +dft:xcrho 60 63 66 0.24 0.25 0.25 0.24 0.25 0.25 3.86E-3 0.0 0.0 0.0 +dft:tabcd 60 63 66 0.15 0.16 0.17 0.15 0.16 0.16 2.49E-3 0.0 0.0 0.0 +dft:ebf 60 63 66 4.60E-2 4.70E-2 4.90E-2 4.53E-2 4.62E-2 4.77E-2 7.23E-4 0.0 0.0 0.0 +dft:excf 60 63 66 0.11 0.11 0.11 0.10 0.11 0.12 1.76E-3 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.50E-3 4.00E-3 1.80E-3 1.80E-3 1.80E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.79E-5 5.02E-5 5.39E-5 8.98E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.00E-3 3.00E-3 1.47E-3 1.47E-3 1.47E-3 1.23E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 5.00E-3 4.81E-3 4.81E-3 4.82E-3 8.03E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.74 0.75 0.75 0.75 0.75 0.75 0.13 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 4.00E-3 5.00E-3 3.69E-3 3.78E-3 3.82E-3 4.20E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 7.25E-3 1.00E-2 9.91E-3 9.93E-3 9.93E-3 9.93E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.83 0.83 0.83 0.84 0.84 0.84 0.84 0.0 0.0 0.0 +dft:total 1 1 1 0.84 0.85 0.85 0.86 0.86 0.86 0.86 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 0.8s wall: 0.9s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F T 0.000000 0.000000 + 35 F F T T F 0.000000 1.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 T T F F F 1.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-HF Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + M06-HF Exchange Functional 1.000 + M06-HF Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 82.5 + Time prior to 1st pass: 82.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.5234593035 -2.24D+03 1.63D-02 5.47D-01 82.7 + 8.05D-03 5.26D-01 + d= 0,ls=0.0,diis 2 -2235.5556966870 -3.22D-02 2.64D-03 5.12D-03 82.8 + 4.17D-03 2.66D-03 + d= 0,ls=0.0,diis 3 -2235.5576530243 -1.96D-03 1.08D-03 1.33D-04 82.9 + 2.22D-03 2.32D-04 + d= 0,ls=0.0,diis 4 -2235.5579551652 -3.02D-04 3.94D-04 1.36D-05 83.0 + 1.33D-03 4.03D-05 + d= 0,ls=0.0,diis 5 -2235.5580036081 -4.84D-05 8.10D-05 5.02D-07 83.2 + 2.34D-04 7.72D-07 + d= 0,ls=0.0,diis 6 -2235.5580046079 -1.00D-06 8.53D-06 4.94D-09 83.3 + 2.33D-06 3.44D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.558004607860 + One electron energy = -3112.338731678436 + Coulomb energy = 959.903260417221 + Exchange-Corr. energy = -83.122533346646 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000007899 + + Total iterative time = 0.8s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.983026D+01 + MO Center= 5.8D-18, -8.8D-18, 3.2D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.704866 1 As pz 7 0.569590 1 As py + 6 0.405778 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.546597D+00 + MO Center= 1.8D-16, -9.0D-18, -2.0D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.110256 1 As s 2 -0.490444 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.661150D+00 + MO Center= -4.7D-16, -2.2D-16, 8.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.999505 1 As px 6 0.399734 1 As px + 11 0.392898 1 As pz 8 0.157133 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.661150D+00 + MO Center= 1.7D-17, 1.3D-16, 2.6D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.942807 1 As pz 9 -0.417463 1 As px + 8 0.377059 1 As pz 10 -0.331861 1 As py + 6 -0.166957 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.661150D+00 + MO Center= 1.4D-16, -6.0D-17, -3.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.021395 1 As py 7 0.408489 1 As py + 11 0.360608 1 As pz + + Vector 10 Occ=1.000000D+00 E=-2.124368D+00 + MO Center= -3.1D-17, -8.2D-17, -9.5D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.973038 1 As dyy 18 -0.627388 1 As dxx + 23 -0.345649 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-2.124368D+00 + MO Center= 3.4D-20, 6.0D-17, 1.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.628175 1 As dyz 19 0.326659 1 As dxy + 20 -0.269776 1 As dxz 23 -0.205846 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-2.124368D+00 + MO Center= 6.7D-17, -5.2D-17, -4.4D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.211565 1 As dxz 23 0.606183 1 As dzz + 18 -0.464400 1 As dxx 19 0.407424 1 As dxy + 22 0.343471 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.124368D+00 + MO Center= -1.3D-16, 6.6D-17, -9.3D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.297034 1 As dxy 20 -0.906036 1 As dxz + 23 0.329822 1 As dzz 22 -0.288846 1 As dyz + 18 -0.271370 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-2.124368D+00 + MO Center= 1.9D-16, 1.7D-16, 8.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.000396 1 As dxy 20 0.763439 1 As dxz + 23 -0.589930 1 As dzz 18 0.543349 1 As dxx + 22 -0.289571 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-7.886258D-01 + MO Center= 1.0D-15, -6.8D-17, -4.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.657615 1 As s 3 -0.436573 1 As s + 5 0.437956 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.657557D-01 + MO Center= 9.0D-16, -1.5D-16, -9.9D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.785515 1 As pz 13 0.349897 1 As py + 11 -0.307104 1 As pz 17 -0.237303 1 As pz + + Vector 17 Occ=1.000000D+00 E=-3.657557D-01 + MO Center= 2.2D-15, 2.1D-16, -7.9D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.779411 1 As py 14 -0.334251 1 As pz + 10 -0.304718 1 As py 16 -0.235458 1 As py + 12 -0.156432 1 As px + + Vector 18 Occ=1.000000D+00 E=-3.657557D-01 + MO Center= -4.8D-16, 1.3D-15, -3.3D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.845572 1 As px 9 -0.330584 1 As px + 15 -0.255445 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.616046D-01 + MO Center= 2.8D-13, 3.1D-14, 8.4D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.233283 1 As px 12 1.049239 1 As px + 17 0.364647 1 As pz 14 0.310230 1 As pz + 9 -0.286763 1 As px + + Vector 20 Occ=0.000000D+00 E= 2.616046D-01 + MO Center= -1.4D-14, 8.0D-14, 1.4D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.257985 1 As py 13 1.070255 1 As py + 10 -0.292506 1 As py 17 0.221905 1 As pz + 15 -0.196774 1 As px 14 0.188790 1 As pz + 12 -0.167409 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.616046D-01 + MO Center= 5.5D-14, 4.4D-14, -2.0D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.219951 1 As pz 14 1.037896 1 As pz + 15 -0.332839 1 As px 11 -0.283663 1 As pz + 12 -0.283169 1 As px 16 -0.267258 1 As py + 13 -0.227375 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.622944D-01 + MO Center= -3.3D-13, -1.5D-13, 1.1D-13, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.981718 1 As s 4 -1.775692 1 As s + 24 -0.515381 1 As dxx 27 -0.515381 1 As dyy + 29 -0.515381 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.714896D-01 + MO Center= -4.6D-16, -2.5D-16, -5.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.595691 1 As dxz 25 0.612220 1 As dxy + 20 -0.376773 1 As dxz 24 -0.226063 1 As dxx + 28 0.215637 1 As dyz 29 0.160379 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 4.714896D-01 + MO Center= -1.4D-16, -2.9D-16, 9.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.000654 1 As dzz 27 -0.505623 1 As dyy + 24 -0.495031 1 As dxx 23 -0.236273 1 As dzz + 28 -0.233403 1 As dyz 26 -0.200638 1 As dxz + 25 -0.176204 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 4.714896D-01 + MO Center= 5.8D-16, -8.5D-16, 5.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.787474 1 As dxx 27 -0.755522 1 As dyy + 26 0.547738 1 As dxz 25 -0.519399 1 As dxy + 28 -0.419678 1 As dyz 18 -0.185937 1 As dxx + 21 0.178393 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 4.714896D-01 + MO Center= -1.1D-15, -1.8D-15, 1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.336216 1 As dxy 28 0.659009 1 As dyz + 26 -0.482814 1 As dxz 27 -0.450428 1 As dyy + 24 0.355874 1 As dxx 19 -0.315506 1 As dxy + 22 -0.155605 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 4.714896D-01 + MO Center= -3.1D-16, 9.0D-16, 1.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.555128 1 As dyz 25 -0.817748 1 As dxy + 22 -0.367195 1 As dyz 19 0.193086 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.297094D+00 + MO Center= 1.2D-16, 4.1D-17, -3.3D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.550581 1 As s 24 -1.847165 1 As dxx + 27 -1.847165 1 As dyy 29 -1.847165 1 As dzz + 4 0.722739 1 As s 3 -0.590389 1 As s + 2 0.184051 1 As s 18 -0.169381 1 As dxx + 21 -0.169381 1 As dyy 23 -0.169381 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.982052D+01 + MO Center= 3.3D-17, 1.5D-17, -9.4D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.852226 1 As pz 6 -0.492355 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.530514D+00 + MO Center= 5.5D-17, 7.8D-17, -1.2D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.109541 1 As s 2 -0.490928 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.643498D+00 + MO Center= 2.8D-16, -2.0D-16, 2.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.780664 1 As px 11 -0.649146 1 As pz + 10 0.379441 1 As py 6 0.312263 1 As px + 8 -0.259657 1 As pz 7 0.151776 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.643498D+00 + MO Center= -4.1D-16, 1.8D-16, -5.5D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.867677 1 As pz 9 0.570849 1 As px + 8 0.347069 1 As pz 10 0.309949 1 As py + 6 0.228338 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.643498D+00 + MO Center= 1.6D-17, -1.4D-16, -1.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.966828 1 As py 9 -0.489384 1 As px + 7 0.386729 1 As py 6 -0.195752 1 As px + + Vector 10 Occ=1.000000D+00 E=-2.111441D+00 + MO Center= 1.3D-16, 2.2D-17, -6.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.924827 1 As dxx 21 -0.782019 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.111441D+00 + MO Center= -1.4D-17, -3.3D-17, -4.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.844418 1 As dzz 22 0.724906 1 As dyz + 20 -0.524999 1 As dxz 21 -0.518936 1 As dyy + 18 -0.325482 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-2.111441D+00 + MO Center= 1.6D-17, 1.1D-17, 3.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.253031 1 As dxz 22 0.897825 1 As dyz + 19 0.775627 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-2.111441D+00 + MO Center= 5.5D-17, 1.7D-16, -1.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.398708 1 As dxy 20 -0.928238 1 As dxz + 23 -0.216451 1 As dzz 21 0.162502 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-2.111441D+00 + MO Center= -1.4D-17, 2.8D-17, 6.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.280090 1 As dyz 19 -0.646772 1 As dxy + 20 -0.518335 1 As dxz 23 -0.460788 1 As dzz + 21 0.292153 1 As dyy 18 0.168635 1 As dxx + + Vector 15 Occ=1.000000D+00 E=-5.278121D-01 + MO Center= -5.1D-16, -1.3D-15, 1.7D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.544218 1 As s 4 0.475830 1 As s + 3 -0.436669 1 As s + + Vector 16 Occ=0.000000D+00 E=-5.031447D-02 + MO Center= -5.6D-16, -5.3D-17, -3.6D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.887772 1 As pz 15 0.156742 1 As px + 14 -0.152542 1 As pz + + Vector 17 Occ=0.000000D+00 E=-5.031447D-02 + MO Center= 3.0D-15, 3.4D-15, -8.9D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.677972 1 As py 15 0.584812 1 As px + + Vector 18 Occ=0.000000D+00 E=-5.031447D-02 + MO Center= 9.8D-16, -5.0D-16, -9.8D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.667937 1 As px 16 -0.594189 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.556145D-01 + MO Center= 2.4D-15, 5.5D-16, -4.2D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.418311 1 As s 4 -1.707999 1 As s + 24 -0.772454 1 As dxx 27 -0.772454 1 As dyy + 29 -0.772454 1 As dzz 3 -0.210841 1 As s + + Vector 20 Occ=0.000000D+00 E= 2.505067D-01 + MO Center= -2.1D-17, -1.7D-15, -8.4D-16, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.309523 1 As py 16 0.907177 1 As py + 14 0.438911 1 As pz 10 -0.406808 1 As py + 17 0.304057 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.505067D-01 + MO Center= -4.2D-15, 5.1D-16, 1.9D-16, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.381063 1 As px 15 0.956737 1 As px + 9 -0.429032 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.505067D-01 + MO Center= 1.9D-16, -1.3D-15, 3.4D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.316338 1 As pz 17 0.911899 1 As pz + 13 -0.442593 1 As py 11 -0.408925 1 As pz + 16 -0.306608 1 As py + + Vector 23 Occ=0.000000D+00 E= 4.972123D-01 + MO Center= -3.8D-16, 1.5D-16, 1.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.921984 1 As dxz 27 0.793106 1 As dyy + 24 -0.680286 1 As dxx 25 0.260599 1 As dxy + 20 -0.205079 1 As dxz 21 -0.176413 1 As dyy + 18 0.151318 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.972123D-01 + MO Center= -1.4D-16, 3.8D-18, -6.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.943940 1 As dzz 24 -0.722365 1 As dxx + 26 -0.448761 1 As dxz 27 -0.221575 1 As dyy + 23 -0.209963 1 As dzz 18 0.160678 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 4.972123D-01 + MO Center= -4.6D-16, 3.2D-16, -1.4D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.563776 1 As dxy 26 0.515995 1 As dxz + 27 -0.371390 1 As dyy 19 -0.347835 1 As dxy + 24 0.190262 1 As dxx 29 0.181128 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 4.972123D-01 + MO Center= 2.7D-17, 2.2D-16, 2.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.750427 1 As dyz 22 -0.389352 1 As dyz + 26 0.250316 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 4.972123D-01 + MO Center= -2.0D-16, -3.4D-16, 3.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.323465 1 As dxz 25 -0.786278 1 As dxy + 27 -0.476072 1 As dyy 29 0.327734 1 As dzz + 20 -0.294382 1 As dxz 28 -0.223609 1 As dyz + 19 0.174894 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.224833D+00 + MO Center= -5.1D-17, -1.1D-16, 4.8D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.123854 1 As s 24 -1.765133 1 As dxx + 27 -1.765133 1 As dyy 29 -1.765133 1 As dzz + 4 1.027639 1 As s 3 -0.514451 1 As s + 2 0.218568 1 As s 18 -0.205563 1 As dxx + 21 -0.205563 1 As dyy 23 -0.205563 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 7 9 10 + overlap 1.000 1.000 0.849 0.858 0.826 1.000 0.739 0.906 0.833 0.872 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 12 13 11 15 16 18 17 21 20 + overlap 0.775 0.720 0.822 0.672 0.996 0.775 0.578 0.642 0.789 0.813 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 23 24 27 25 26 28 29 + overlap 0.815 0.986 0.636 0.926 0.690 0.732 0.885 0.989 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7591 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.94E-4 2.96E-4 2.98E-4 4.97E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.45E-2 6.70E-2 6.79E-2 6.79E-2 6.79E-2 6.79E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.75 0.76 0.77 0.77 0.77 0.77 0.13 0.0 0.0 0.0 +dft:xcrho 60 63 66 0.24 0.25 0.25 0.24 0.25 0.25 3.86E-3 0.0 0.0 0.0 +dft:tabcd 60 63 66 0.15 0.16 0.16 0.15 0.16 0.16 2.48E-3 0.0 0.0 0.0 +dft:ebf 60 63 66 4.40E-2 4.85E-2 5.30E-2 4.53E-2 4.61E-2 4.76E-2 7.21E-4 0.0 0.0 0.0 +dft:excf 60 63 66 0.11 0.12 0.13 0.11 0.12 0.13 1.93E-3 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.25E-3 3.00E-3 1.78E-3 1.78E-3 1.79E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.46E-5 4.71E-5 5.17E-5 8.62E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.50E-3 3.00E-3 4.79E-3 4.79E-3 4.80E-3 7.99E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.75 0.76 0.77 0.77 0.77 0.77 0.13 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 5.00E-4 1.00E-3 3.66E-3 3.75E-3 3.79E-3 4.16E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 6.75E-3 8.00E-3 9.89E-3 9.90E-3 9.91E-3 9.91E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.83 0.84 0.85 0.86 0.86 0.86 0.86 0.0 0.0 0.0 +dft:total 1 1 1 0.85 0.86 0.87 0.88 0.88 0.88 0.88 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s + + + Task times cpu: 0.9s wall: 0.9s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.522300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 T T T T T 1.000000 1.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M08-HX Method XC Functional + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + M08-HX Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 83.4 + Time prior to 1st pass: 83.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.3371029106 -2.24D+03 1.50D-02 2.72D-01 83.5 + 3.47D-03 2.53D-01 + d= 0,ls=0.0,diis 2 -2235.3550347091 -1.79D-02 1.37D-03 9.88D-04 83.6 + 2.93D-03 1.21D-03 + d= 0,ls=0.0,diis 3 -2235.3556834257 -6.49D-04 6.74D-04 8.91D-05 83.8 + 3.34D-04 6.60D-05 + d= 0,ls=0.0,diis 4 -2235.3557305347 -4.71D-05 9.63D-05 2.51D-06 83.9 + 2.29D-04 4.28D-06 + d= 0,ls=0.0,diis 5 -2235.3557333272 -2.79D-06 5.32D-06 4.72D-09 84.0 + 1.62D-05 1.79D-08 + d= 0,ls=0.0,diis 6 -2235.3557333371 -9.92D-09 4.15D-07 3.25D-11 84.1 + 1.16D-07 5.49D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.355733337134 + One electron energy = -3111.330456536138 + Coulomb energy = 958.843977626856 + Exchange-Corr. energy = -82.869254427852 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000009919 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.900587D+01 + MO Center= 2.5D-17, -4.4D-17, -3.4D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.827477 1 As py 6 -0.548518 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.328534D+00 + MO Center= -2.9D-17, -1.8D-16, -9.8D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.127187 1 As s 2 -0.489798 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.404997D+00 + MO Center= 8.5D-17, -2.0D-17, 5.1D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.965501 1 As pz 10 -0.416018 1 As py + 8 0.386288 1 As pz 9 0.264805 1 As px + 7 -0.166445 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.404997D+00 + MO Center= 2.1D-16, 2.6D-17, 3.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.038493 1 As px 6 0.415491 1 As px + 11 -0.307022 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.404997D+00 + MO Center= -2.5D-16, 2.8D-16, -7.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.999830 1 As py 7 0.400022 1 As py + 11 0.385914 1 As pz 9 0.163693 1 As px + 8 0.154400 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.886844D+00 + MO Center= -5.5D-17, -9.7D-17, 5.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.935874 1 As dyz 21 -0.672404 1 As dyy + 19 -0.639033 1 As dxy 18 0.615670 1 As dxx + + Vector 11 Occ=1.000000D+00 E=-1.886844D+00 + MO Center= -9.9D-17, -1.3D-17, 6.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.208914 1 As dyz 21 0.638969 1 As dyy + 19 -0.448904 1 As dxy 18 -0.436795 1 As dxx + 23 -0.202174 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-1.886844D+00 + MO Center= 1.5D-16, 9.4D-17, 3.0D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.919558 1 As dzz 18 -0.636268 1 As dxx + 19 -0.519796 1 As dxy 21 -0.283290 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-1.886844D+00 + MO Center= 1.4D-17, -2.5D-17, 6.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.315786 1 As dxz 19 -0.911254 1 As dxy + 22 -0.432281 1 As dyz 23 -0.256515 1 As dzz + 21 0.171227 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-1.886844D+00 + MO Center= 6.1D-18, 3.3D-17, 8.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.114846 1 As dxy 20 1.091152 1 As dxz + 22 0.654217 1 As dyz 23 0.170185 1 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.731661D-01 + MO Center= -7.0D-16, -9.7D-16, -2.1D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.622891 1 As s 5 0.410836 1 As s + 3 -0.408718 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.984718D-01 + MO Center= 2.8D-16, 5.9D-16, 1.2D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.786855 1 As pz 11 -0.308989 1 As pz + 17 -0.274885 1 As pz 13 0.269921 1 As py + + Vector 17 Occ=1.000000D+00 E=-2.984718D-01 + MO Center= 5.4D-17, 2.0D-15, -1.2D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.779130 1 As py 10 -0.305955 1 As py + 14 -0.278511 1 As pz 16 -0.272186 1 As py + + Vector 18 Occ=1.000000D+00 E=-2.984718D-01 + MO Center= 1.1D-16, -2.1D-16, -1.3D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.823845 1 As px 9 -0.323515 1 As px + 15 -0.287807 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.046153D-01 + MO Center= -5.4D-16, -1.6D-15, 1.6D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.277152 1 As pz 14 1.112720 1 As pz + 11 -0.304966 1 As pz + + Vector 20 Occ=0.000000D+00 E= 2.046153D-01 + MO Center= -8.1D-14, -2.9D-14, -6.3D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.206035 1 As px 12 1.050759 1 As px + 16 0.436089 1 As py 13 0.379943 1 As py + 9 -0.287985 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.046153D-01 + MO Center= 9.0D-15, -2.4D-14, -2.4D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.201295 1 As py 13 1.046629 1 As py + 15 -0.443275 1 As px 12 -0.386203 1 As px + 10 -0.286853 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.123445D-01 + MO Center= 7.2D-14, 5.4D-14, -7.5D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.142338 1 As s 4 -1.741340 1 As s + 24 -0.604285 1 As dxx 27 -0.604285 1 As dyy + 29 -0.604285 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.019016D-01 + MO Center= -9.1D-17, 1.4D-16, 1.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.834900 1 As dxz 28 0.774155 1 As dyz + 24 -0.747112 1 As dxx 27 0.549514 1 As dyy + 20 -0.199952 1 As dxz 29 0.197599 1 As dzz + 22 -0.185405 1 As dyz 25 0.185387 1 As dxy + 18 0.178928 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.019016D-01 + MO Center= 3.5D-16, 3.4D-16, 8.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.909209 1 As dzz 24 -0.577779 1 As dxx + 26 -0.556795 1 As dxz 28 -0.437799 1 As dyz + 27 -0.331430 1 As dyy 25 -0.294552 1 As dxy + 23 -0.217749 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 4.019016D-01 + MO Center= -1.3D-16, -3.8D-16, 1.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.905467 1 As dxy 28 -0.833799 1 As dyz + 26 -0.709767 1 As dxz 27 0.606849 1 As dyy + 24 -0.340365 1 As dxx 29 -0.266484 1 As dzz + 19 -0.216853 1 As dxy 22 0.199689 1 As dyz + 20 0.169984 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 4.019016D-01 + MO Center= 2.7D-16, -1.3D-16, -1.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.187284 1 As dyz 25 0.887727 1 As dxy + 26 -0.870980 1 As dxz 22 -0.284346 1 As dyz + 27 -0.238919 1 As dyy 19 -0.212604 1 As dxy + 20 0.208593 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 4.019016D-01 + MO Center= -1.4D-16, 2.0D-16, 1.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.183241 1 As dxy 26 0.927181 1 As dxz + 28 -0.482978 1 As dyz 27 -0.453740 1 As dyy + 29 0.294853 1 As dzz 19 -0.283378 1 As dxy + 20 -0.222053 1 As dxz 24 0.158887 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.221445D+00 + MO Center= 1.8D-16, 1.1D-16, -2.4D-18, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.414096 1 As s 24 -1.818761 1 As dxx + 27 -1.818761 1 As dyy 29 -1.818761 1 As dzz + 4 0.813584 1 As s 3 -0.599497 1 As s + 2 0.190051 1 As s 18 -0.162225 1 As dxx + 21 -0.162225 1 As dyy 23 -0.162225 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.899852D+01 + MO Center= -6.3D-18, -1.9D-17, -3.1D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.861497 1 As pz 7 0.473350 1 As py + + Vector 6 Occ=1.000000D+00 E=-7.314015D+00 + MO Center= -2.3D-16, -5.4D-17, -5.0D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.127268 1 As s 2 -0.490191 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.388194D+00 + MO Center= 4.4D-17, -5.0D-17, 2.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.080235 1 As pz 8 0.432196 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.388194D+00 + MO Center= -1.4D-17, -1.2D-16, -9.4D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.854631 1 As px 10 -0.667039 1 As py + 6 0.341933 1 As px 7 -0.266879 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.388194D+00 + MO Center= -1.0D-16, 3.3D-16, 3.3D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.853828 1 As py 9 0.662653 1 As px + 7 0.341612 1 As py 6 0.265124 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.872642D+00 + MO Center= 7.8D-17, -1.9D-16, -1.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.891815 1 As dyy 18 -0.808802 1 As dxx + 19 0.222201 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-1.872642D+00 + MO Center= 6.7D-17, 3.3D-17, -1.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.927528 1 As dzz 18 -0.564081 1 As dxx + 19 -0.452423 1 As dxy 22 -0.373197 1 As dyz + 21 -0.363447 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.872642D+00 + MO Center= -9.0D-18, -5.2D-18, -1.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.613026 1 As dxy 23 0.294739 1 As dzz + 21 -0.235571 1 As dyy 20 0.218478 1 As dxz + 22 0.154895 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.872642D+00 + MO Center= 7.0D-18, 2.3D-18, -7.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.632792 1 As dyz 20 0.357461 1 As dxz + 19 -0.294223 1 As dxy 23 0.167599 1 As dzz + + Vector 14 Occ=1.000000D+00 E=-1.872642D+00 + MO Center= 7.5D-17, -2.3D-17, 6.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.669501 1 As dxz 22 -0.367784 1 As dyz + 19 -0.151094 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-5.243557D-01 + MO Center= -7.2D-17, -9.2D-16, -1.1D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.543452 1 As s 5 0.521298 1 As s + 3 -0.418828 1 As s + + Vector 16 Occ=0.000000D+00 E=-8.711415D-02 + MO Center= 1.1D-16, 3.4D-15, 7.0D-16, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.526003 1 As py 13 -0.431248 1 As py + 15 0.295025 1 As px 12 -0.241879 1 As px + 10 0.198422 1 As py + + Vector 17 Occ=0.000000D+00 E=-8.711415D-02 + MO Center= 2.2D-17, -9.8D-16, 2.1D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.509371 1 As pz 14 -0.417612 1 As pz + 16 -0.273112 1 As py 15 0.228282 1 As px + 13 0.223913 1 As py 11 0.192148 1 As pz + 12 -0.187159 1 As px + + Vector 18 Occ=0.000000D+00 E=-8.711415D-02 + MO Center= -3.5D-15, -2.6D-15, 2.2D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.497000 1 As px 12 -0.407469 1 As px + 17 -0.322893 1 As pz 14 0.264727 1 As pz + 9 0.187481 1 As px 16 -0.186796 1 As py + 13 0.153146 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.171171D-01 + MO Center= 5.5D-15, 5.1D-15, -3.8D-14, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.275938 1 As pz 17 1.140231 1 As pz + 11 -0.374353 1 As pz 12 -0.186100 1 As px + 13 -0.174800 1 As py 15 -0.166307 1 As px + 16 -0.156208 1 As py + + Vector 20 Occ=0.000000D+00 E= 2.171171D-01 + MO Center= 3.3D-15, 8.7D-16, 7.5D-16, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.226043 1 As px 15 1.095643 1 As px + 13 0.370559 1 As py 9 -0.359714 1 As px + 16 0.331147 1 As py 14 0.229589 1 As pz + 17 0.205170 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.171171D-01 + MO Center= 9.2D-15, -2.8D-14, -2.4D-15, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.235046 1 As py 16 1.103688 1 As py + 12 -0.394197 1 As px 10 -0.362355 1 As py + 15 -0.352271 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.259942D-01 + MO Center= -1.7D-14, 2.2D-14, 3.9D-14, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.345132 1 As s 4 -1.697110 1 As s + 24 -0.727268 1 As dxx 27 -0.727268 1 As dyy + 29 -0.727268 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.996353D-01 + MO Center= -2.0D-15, -8.0D-16, -2.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.977509 1 As dzz 24 -0.710700 1 As dxx + 27 -0.266809 1 As dyy 25 -0.228053 1 As dxy + 23 -0.226102 1 As dzz 18 0.164388 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.996353D-01 + MO Center= 1.7D-15, -2.8D-15, -4.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.836793 1 As dyz 27 0.786398 1 As dyy + 24 -0.629831 1 As dxx 25 0.580163 1 As dxy + 22 0.193554 1 As dyz 21 -0.181897 1 As dyy + 29 -0.156567 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 4.996353D-01 + MO Center= 2.8D-17, 4.7D-16, 7.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.609264 1 As dxy 27 -0.392814 1 As dyy + 19 -0.372230 1 As dxy 26 0.264923 1 As dxz + 29 0.220780 1 As dzz 24 0.172035 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 4.996353D-01 + MO Center= 9.2D-16, 3.3D-15, -1.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.534368 1 As dyz 27 0.444136 1 As dyy + 22 -0.354906 1 As dyz 24 -0.325900 1 As dxx + 25 0.288086 1 As dxy 26 -0.241909 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 4.996353D-01 + MO Center= 1.6D-15, 3.8D-16, -9.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.724242 1 As dxz 20 -0.398825 1 As dxz + 25 -0.263391 1 As dxy 28 0.264488 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.274445D+00 + MO Center= -1.8D-16, -1.1D-16, 1.6D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.204044 1 As s 24 -1.774038 1 As dxx + 27 -1.774038 1 As dyy 29 -1.774038 1 As dzz + 4 0.926347 1 As s 3 -0.600005 1 As s + 2 0.198505 1 As s 18 -0.155663 1 As dxx + 21 -0.155663 1 As dyy 23 -0.155663 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 0.944 0.887 0.831 1.000 0.888 0.793 0.788 0.784 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 11 14 12 15 17 16 18 19 20 + overlap 0.674 0.973 0.862 0.777 0.999 0.640 0.747 0.828 0.959 0.958 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 26 23 24 26 25 28 29 + overlap 0.963 0.997 0.629 0.926 0.832 0.632 0.848 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7521 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.75E-3 2.00E-3 2.95E-4 2.97E-4 2.99E-4 4.99E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.70E-2 6.22E-2 6.60E-2 6.75E-2 6.75E-2 6.75E-2 6.75E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.69 0.70 0.70 0.70 0.70 0.70 0.12 0.0 0.0 0.0 +dft:xcrho 42 63 90 0.24 0.25 0.26 0.24 0.25 0.26 2.87E-3 0.0 0.0 0.0 +dft:tabcd 42 63 90 0.15 0.16 0.17 0.15 0.16 0.17 1.84E-3 0.0 0.0 0.0 +dft:ebf 42 63 90 4.00E-2 4.52E-2 4.70E-2 4.40E-2 4.64E-2 4.85E-2 5.38E-4 0.0 0.0 0.0 +dft:excf 42 63 90 5.10E-2 5.40E-2 5.70E-2 5.28E-2 5.55E-2 5.79E-2 6.43E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 1.78E-3 1.79E-3 1.79E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.63E-5 4.85E-5 5.22E-5 8.70E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.46E-3 1.46E-3 1.46E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.50E-3 4.00E-3 4.80E-3 4.80E-3 4.81E-3 8.01E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.69 0.70 0.70 0.70 0.70 0.70 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.00E-3 5.00E-3 3.69E-3 3.78E-3 3.81E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 7.25E-3 1.00E-2 1.00E-2 1.00E-2 1.00E-2 1.00E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.77 0.78 0.78 0.79 0.79 0.79 0.79 0.0 0.0 0.0 +dft:total 1 1 1 0.79 0.79 0.80 0.81 0.81 0.81 0.81 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.567900 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 T T T T T 1.000000 1.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M08-SO Method XC Functional + Hartree-Fock (Exact) Exchange 0.568 + M08-SO gradient correction 1.000 + M08-SO Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 84.2 + Time prior to 1st pass: 84.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.3522881056 -2.24D+03 1.64D-02 2.23D-01 84.3 + 4.12D-03 1.98D-01 + d= 0,ls=0.0,diis 2 -2235.3716914125 -1.94D-02 3.92D-03 1.93D-03 84.4 + 3.06D-03 1.34D-03 + d= 0,ls=0.0,diis 3 -2235.3727814523 -1.09D-03 1.09D-03 2.82D-04 84.6 + 3.67D-04 1.67D-04 + d= 0,ls=0.0,diis 4 -2235.3729165119 -1.35D-04 6.93D-05 8.77D-07 84.7 + 1.40D-04 2.14D-06 + d= 0,ls=0.0,diis 5 -2235.3729180133 -1.50D-06 1.12D-05 3.14D-08 84.8 + 3.94D-05 1.06D-07 + d= 0,ls=0.0,diis 6 -2235.3729180866 -7.33D-08 2.06D-06 4.04D-10 84.9 + 2.23D-06 2.99D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.372918086570 + One electron energy = -3111.365692543896 + Coulomb energy = 958.869015785363 + Exchange-Corr. energy = -82.876241328036 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000010923 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.893877D+01 + MO Center= -3.0D-17, -5.9D-17, 3.9D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.679673 1 As pz 6 -0.580610 1 As px + 7 -0.431953 1 As py + + Vector 6 Occ=1.000000D+00 E=-7.300930D+00 + MO Center= 4.8D-17, -3.3D-18, -1.0D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.120711 1 As s 2 -0.488999 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.382082D+00 + MO Center= -7.6D-17, -1.0D-16, 1.9D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.846523 1 As py 9 -0.674182 1 As px + 7 0.338785 1 As py 6 -0.269813 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.382082D+00 + MO Center= -1.7D-16, 6.9D-17, -3.2D-18, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.837283 1 As px 10 0.659804 1 As py + 6 0.335087 1 As px 7 0.264059 1 As py + 11 -0.189017 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.382082D+00 + MO Center= 1.1D-16, 8.1D-17, 2.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.065549 1 As pz 8 0.426441 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.897791D+00 + MO Center= 1.2D-17, -1.2D-17, 4.6D-19, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.846324 1 As dxx 21 -0.845592 1 As dyy + 22 0.285999 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-1.897791D+00 + MO Center= 1.0D-18, 5.8D-17, 9.1D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.908646 1 As dzz 22 0.651445 1 As dyz + 18 -0.512204 1 As dxx 21 -0.396441 1 As dyy + 20 -0.162937 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.897791D+00 + MO Center= 4.2D-17, -6.0D-17, -4.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.220172 1 As dyz 20 -0.728184 1 As dxz + 19 -0.682211 1 As dxy 23 -0.370653 1 As dzz + 21 0.302631 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-1.897791D+00 + MO Center= -1.2D-16, 1.3D-17, -7.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.544276 1 As dxy 22 0.709715 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.897791D+00 + MO Center= -7.4D-17, -3.1D-17, 4.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.545008 1 As dxz 22 0.673042 1 As dyz + 19 -0.301088 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-6.724407D-01 + MO Center= -3.9D-17, 6.8D-16, -8.3D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.669674 1 As s 5 0.458238 1 As s + 3 -0.432837 1 As s 2 0.150865 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.888312D-01 + MO Center= -5.1D-17, 3.0D-16, -2.2D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.750676 1 As py 14 0.335766 1 As pz + 10 -0.298559 1 As py 16 -0.279438 1 As py + + Vector 17 Occ=1.000000D+00 E=-2.888312D-01 + MO Center= 2.2D-16, -1.2D-16, 2.3D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.661394 1 As pz 12 0.399956 1 As px + 13 -0.281995 1 As py 11 -0.263050 1 As pz + 17 -0.246203 1 As pz 9 -0.159070 1 As px + + Vector 18 Occ=1.000000D+00 E=-2.888312D-01 + MO Center= -3.0D-16, 1.3D-17, -7.6D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.718532 1 As px 14 -0.356015 1 As pz + 9 -0.285775 1 As px 15 -0.267473 1 As px + 13 0.184099 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.844848D-01 + MO Center= 1.5D-14, -1.2D-14, -1.1D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.069452 1 As s 4 -1.752694 1 As s + 24 -0.561316 1 As dxx 27 -0.561316 1 As dyy + 29 -0.561316 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.959755D-01 + MO Center= 1.4D-15, -5.6D-16, 4.8D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.225834 1 As pz 14 1.079712 1 As pz + 15 0.344140 1 As px 12 0.303118 1 As px + 11 -0.299356 1 As pz 16 -0.153153 1 As py + + Vector 21 Occ=0.000000D+00 E= 1.959755D-01 + MO Center= -8.2D-15, 1.6D-14, 4.4D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.110741 1 As py 13 0.978337 1 As py + 15 -0.567421 1 As px 12 -0.499783 1 As px + 17 0.298071 1 As pz 10 -0.271249 1 As py + 14 0.262540 1 As pz + + Vector 22 Occ=0.000000D+00 E= 1.959755D-01 + MO Center= -7.5D-15, -4.3D-15, 1.6D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.097342 1 As px 12 0.966536 1 As px + 16 0.622380 1 As py 13 0.548191 1 As py + 9 -0.267977 1 As px 17 -0.230308 1 As pz + 14 -0.202855 1 As pz 10 -0.151989 1 As py + + Vector 23 Occ=0.000000D+00 E= 4.120787D-01 + MO Center= -8.4D-18, -6.7D-17, 3.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.999180 1 As dzz 24 -0.652956 1 As dxx + 27 -0.346224 1 As dyy 23 -0.240405 1 As dzz + 26 0.185199 1 As dxz 18 0.157103 1 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.120787D-01 + MO Center= 1.4D-16, 5.4D-18, -5.4D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.923761 1 As dyy 24 -0.763179 1 As dxx + 25 -0.357380 1 As dxy 28 -0.260470 1 As dyz + 21 -0.222259 1 As dyy 18 0.183623 1 As dxx + 29 -0.160582 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 4.120787D-01 + MO Center= 4.6D-17, -3.2D-16, 1.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.729667 1 As dxy 19 -0.416162 1 As dxy + 27 0.184807 1 As dyy 24 -0.160634 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 4.120787D-01 + MO Center= -3.2D-16, -2.0D-16, 1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.650733 1 As dxz 28 0.561793 1 As dyz + 20 -0.397170 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 4.120787D-01 + MO Center= -8.5D-18, -1.5D-17, 9.5D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.654679 1 As dyz 26 -0.587794 1 As dxz + 22 -0.398120 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.182238D+00 + MO Center= -1.4D-16, 2.5D-16, 5.3D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.467294 1 As s 24 -1.828681 1 As dxx + 27 -1.828681 1 As dyy 29 -1.828681 1 As dzz + 4 0.747686 1 As s 3 -0.613370 1 As s + 2 0.181117 1 As s 18 -0.151420 1 As dxx + 21 -0.151420 1 As dyy 23 -0.151420 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.893162D+01 + MO Center= -2.5D-17, 2.2D-17, -2.5D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.892092 1 As py 8 0.379278 1 As pz + 6 -0.214301 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.287523D+00 + MO Center= -6.4D-17, 6.9D-19, -2.3D-18, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.124766 1 As s 2 -0.489224 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.365273D+00 + MO Center= 1.1D-16, -2.1D-16, -5.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.735988 1 As pz 10 -0.626073 1 As py + 9 -0.489558 1 As px 8 0.294547 1 As pz + 7 -0.250558 1 As py 6 -0.195924 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.365273D+00 + MO Center= -1.1D-17, -2.2D-16, 3.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.765415 1 As py 11 0.751459 1 As pz + 7 0.306324 1 As py 8 0.300739 1 As pz + 9 0.150870 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.365273D+00 + MO Center= -4.5D-17, 5.4D-17, 7.0D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.954403 1 As px 10 -0.442137 1 As py + 6 0.381958 1 As px 11 0.258734 1 As pz + 7 -0.176946 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.880809D+00 + MO Center= -9.2D-17, 2.0D-16, -5.2D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.889129 1 As dyy 18 -0.784745 1 As dxx + 19 -0.341590 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-1.880809D+00 + MO Center= -6.8D-17, -2.6D-17, -7.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.647585 1 As dxz 19 0.425986 1 As dxy + 22 0.252999 1 As dyz + + Vector 12 Occ=1.000000D+00 E=-1.880809D+00 + MO Center= -4.2D-18, -9.5D-18, 6.2D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.985891 1 As dzz 18 -0.585798 1 As dxx + 21 -0.400092 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-1.880809D+00 + MO Center= 5.1D-17, -7.6D-19, -6.8D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.625425 1 As dxy 20 -0.386971 1 As dxz + 22 -0.223358 1 As dyz 21 0.177726 1 As dyy + 18 -0.166845 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-1.880809D+00 + MO Center= 2.4D-17, -1.1D-16, 5.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.683743 1 As dyz 20 -0.297478 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-5.478974D-01 + MO Center= 1.1D-16, 5.3D-16, -3.5D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.592309 1 As s 5 0.493173 1 As s + 3 -0.437048 1 As s + + Vector 16 Occ=0.000000D+00 E=-7.841755D-02 + MO Center= -2.3D-15, 1.5D-15, 1.1D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.549492 1 As pz 14 0.546167 1 As pz + 11 -0.244267 1 As pz + + Vector 17 Occ=0.000000D+00 E=-7.841755D-02 + MO Center= -5.9D-16, -4.0D-16, -2.9D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.556366 1 As py 13 0.552999 1 As py + 10 -0.247323 1 As py + + Vector 18 Occ=0.000000D+00 E=-7.841755D-02 + MO Center= 5.7D-16, 8.8D-16, 5.8D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.543631 1 As px 12 0.540342 1 As px + 9 -0.241662 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.250891D-01 + MO Center= -3.5D-14, 1.0D-14, -1.1D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.180079 1 As px 15 1.098314 1 As px + 14 0.354645 1 As pz 9 -0.345393 1 As px + 13 -0.337377 1 As py 17 0.330072 1 As pz + 16 -0.314001 1 As py + + Vector 20 Occ=0.000000D+00 E= 2.250891D-01 + MO Center= 5.6D-15, 8.1D-17, -2.1D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.225402 1 As pz 17 1.140497 1 As pz + 11 -0.358658 1 As pz 12 -0.360261 1 As px + 15 -0.335299 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.250891D-01 + MO Center= -2.6D-15, -1.2D-14, -6.3D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.231899 1 As py 16 1.146544 1 As py + 10 -0.360560 1 As py 12 0.331373 1 As px + 15 0.308413 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.356493D-01 + MO Center= 3.2D-14, 2.6D-15, 3.2D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.268282 1 As s 4 -1.708828 1 As s + 24 -0.678314 1 As dxx 27 -0.678314 1 As dyy + 29 -0.678314 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 5.009532D-01 + MO Center= -4.9D-16, -1.7D-15, -1.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.379172 1 As dxy 24 0.598143 1 As dxx + 26 0.370169 1 As dxz 19 -0.323371 1 As dxy + 29 -0.319721 1 As dzz 27 -0.278422 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 5.009532D-01 + MO Center= 2.5D-16, -1.6D-15, -7.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.941823 1 As dyy 29 -0.514583 1 As dzz + 25 0.496556 1 As dxy 28 -0.453416 1 As dyz + 24 -0.427240 1 As dxx 21 -0.220827 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 5.009532D-01 + MO Center= -3.2D-17, -5.4D-16, 1.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.910927 1 As dxy 29 0.764441 1 As dzz + 24 -0.582818 1 As dxx 26 -0.557138 1 As dxz + 28 -0.275458 1 As dyz 19 -0.213583 1 As dxy + 27 -0.181623 1 As dyy 23 -0.179236 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 5.009532D-01 + MO Center= 3.4D-15, 3.4D-16, -8.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.579046 1 As dxz 24 -0.394984 1 As dxx + 20 -0.370234 1 As dxz 28 0.347349 1 As dyz + 29 0.286749 1 As dzz + + Vector 27 Occ=0.000000D+00 E= 5.009532D-01 + MO Center= 2.0D-16, -4.3D-16, 3.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.646832 1 As dyz 26 -0.424337 1 As dxz + 22 -0.386128 1 As dyz 25 0.368061 1 As dxy + 27 0.184738 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.242957D+00 + MO Center= 4.4D-17, 2.9D-17, 7.0D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.287149 1 As s 24 -1.794061 1 As dxx + 27 -1.794061 1 As dyy 29 -1.794061 1 As dzz + 4 0.872907 1 As s 3 -0.594038 1 As s + 2 0.193786 1 As s 18 -0.159476 1 As dxx + 21 -0.159476 1 As dyy 23 -0.159476 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 7 8 10 + overlap 1.000 1.000 0.950 0.917 0.965 1.000 0.875 0.820 0.792 0.967 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 14 13 11 15 17 16 18 22 20 + overlap 0.938 0.764 0.817 0.877 0.999 0.913 0.695 0.747 0.998 0.820 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 21 25 24 23 26 27 28 29 + overlap 0.717 0.665 0.731 0.801 0.661 0.889 0.966 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7516 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.85E-4 2.87E-4 2.89E-4 4.82E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.40E-2 6.62E-2 6.80E-2 6.74E-2 6.74E-2 6.75E-2 6.75E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.69 0.70 0.70 0.71 0.71 0.71 0.12 0.0 0.0 0.0 +dft:xcrho 54 63 72 0.24 0.25 0.26 0.25 0.25 0.26 3.61E-3 0.0 0.0 0.0 +dft:tabcd 54 63 72 0.16 0.16 0.17 0.16 0.16 0.17 2.32E-3 0.0 0.0 0.0 +dft:ebf 54 63 72 4.40E-2 4.57E-2 4.70E-2 4.52E-2 4.63E-2 4.84E-2 6.72E-4 0.0 0.0 0.0 +dft:excf 54 63 72 5.20E-2 5.42E-2 5.80E-2 5.30E-2 5.59E-2 5.90E-2 8.20E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.50E-3 3.00E-3 1.79E-3 1.79E-3 1.80E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.53E-5 4.68E-5 5.03E-5 8.38E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.75E-3 3.00E-3 4.79E-3 4.80E-3 4.80E-3 8.00E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.69 0.70 0.70 0.71 0.71 0.71 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.50E-3 4.00E-3 3.68E-3 3.78E-3 3.82E-3 4.19E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 6.75E-3 9.00E-3 9.86E-3 9.88E-3 9.89E-3 9.89E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.78 0.78 0.79 0.80 0.80 0.80 0.80 0.0 0.0 0.0 +dft:total 1 1 1 0.79 0.79 0.80 0.81 0.81 0.81 0.81 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 T T T T T 1.000000 1.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M11-L Method XC Functional + M11-L gradient correction 1.000 + M11-L Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 85.0 + Time prior to 1st pass: 85.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.1531176807 -2.24D+03 2.25D-02 1.67D+00 85.1 + 1.13D-02 1.65D+00 + d= 0,ls=0.0,diis 2 -2235.1837993027 -3.07D-02 9.34D-03 6.68D-03 85.3 + 2.54D-03 3.24D-03 + d= 0,ls=0.0,diis 3 -2235.1863141929 -2.51D-03 3.00D-03 2.38D-03 85.4 + 1.17D-03 1.63D-03 + d= 0,ls=0.0,diis 4 -2235.1874484500 -1.13D-03 3.92D-05 1.08D-06 85.5 + 1.37D-04 1.25D-06 + d= 0,ls=0.0,diis 5 -2235.1874493347 -8.85D-07 1.31D-05 8.72D-09 85.6 + 3.49D-05 1.09D-07 + d= 0,ls=0.0,diis 6 -2235.1874493750 -4.03D-08 1.32D-06 6.89D-10 85.7 + 7.77D-07 7.14D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.187449375037 + One electron energy = -3112.228012930406 + Coulomb energy = 959.835950741552 + Exchange-Corr. energy = -82.795387186183 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000010898 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.816575D+01 + MO Center= 2.2D-17, 1.6D-17, 2.4D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.634183 1 As py 8 -0.565709 1 As pz + 6 0.514989 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.615064D+00 + MO Center= -7.3D-17, 8.8D-17, -7.5D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.231568 1 As s 2 -0.475624 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.292411D+00 + MO Center= -7.2D-17, -1.1D-16, 1.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.068570 1 As pz 8 0.425235 1 As pz + 9 -0.200057 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.292411D+00 + MO Center= -7.2D-17, -3.1D-16, 5.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.928684 1 As py 9 0.545664 1 As px + 7 0.369567 1 As py 6 0.217145 1 As px + 11 0.162967 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.292411D+00 + MO Center= 1.6D-16, -5.7D-17, 9.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.921406 1 As px 10 -0.565165 1 As py + 6 0.366671 1 As px 7 -0.224906 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.617111D+00 + MO Center= -7.6D-17, -7.7D-17, -6.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.914096 1 As dyy 18 -0.684268 1 As dxx + 22 0.440468 1 As dyz 23 -0.229828 1 As dzz + 20 -0.193128 1 As dxz + + Vector 11 Occ=1.000000D+00 E=-1.617111D+00 + MO Center= 5.5D-17, -4.5D-17, -1.3D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.062911 1 As dxz 22 -1.034097 1 As dyz + 19 0.589257 1 As dxy 23 -0.325355 1 As dzz + 21 0.305743 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.617111D+00 + MO Center= -2.7D-17, 2.0D-17, -1.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.082344 1 As dyz 23 -0.639839 1 As dzz + 18 0.574495 1 As dxx 20 0.507477 1 As dxz + 19 0.171412 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.617111D+00 + MO Center= 5.5D-17, 2.6D-17, -6.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.165284 1 As dxz 19 -1.040620 1 As dxy + 23 0.350181 1 As dzz 22 0.323917 1 As dyz + 18 -0.264839 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-1.617111D+00 + MO Center= 5.1D-17, 4.8D-17, 9.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.218624 1 As dxy 22 0.637213 1 As dyz + 23 0.539662 1 As dzz 20 0.404104 1 As dxz + 18 -0.336366 1 As dxx 21 -0.203296 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-5.554375D-01 + MO Center= 1.8D-15, -1.4D-15, -2.7D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.678214 1 As s 3 -0.365606 1 As s + 5 0.365406 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.221093D-01 + MO Center= -1.1D-15, -4.6D-15, 4.8D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.790675 1 As pz 11 -0.302058 1 As pz + 17 -0.293582 1 As pz 12 -0.209441 1 As px + + Vector 17 Occ=1.000000D+00 E=-2.221093D-01 + MO Center= 4.4D-16, 6.0D-16, -4.4D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.585861 1 As px 13 -0.535557 1 As py + 9 -0.223814 1 As px 14 0.218328 1 As pz + 15 -0.217534 1 As px 10 0.204596 1 As py + 16 0.198855 1 As py + + Vector 18 Occ=1.000000D+00 E=-2.221093D-01 + MO Center= 9.3D-16, -1.1D-15, -3.8D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.618232 1 As py 12 0.539094 1 As px + 10 -0.236180 1 As py 16 -0.229553 1 As py + 9 -0.205948 1 As px 15 -0.200169 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.390865D-01 + MO Center= 4.9D-14, -1.7D-14, 1.8D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.142791 1 As px 12 1.006041 1 As px + 17 0.416688 1 As pz 16 -0.406503 1 As py + 14 0.366826 1 As pz 13 -0.357859 1 As py + 9 -0.269792 1 As px + + Vector 20 Occ=0.000000D+00 E= 1.390865D-01 + MO Center= -3.8D-14, -4.8D-13, -3.6D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.018857 1 As py 13 0.896937 1 As py + 17 0.774850 1 As pz 14 0.682129 1 As pz + 10 -0.240533 1 As py 11 -0.182928 1 As pz + + Vector 21 Occ=0.000000D+00 E= 1.390865D-01 + MO Center= 2.5D-13, 2.9D-13, -4.1D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.933179 1 As pz 14 0.821512 1 As pz + 16 -0.664478 1 As py 13 -0.584964 1 As py + 15 -0.576620 1 As px 12 -0.507620 1 As px + 11 -0.220306 1 As pz 10 0.156871 1 As py + + Vector 22 Occ=0.000000D+00 E= 1.413962D-01 + MO Center= -2.7D-13, 2.0D-13, 7.5D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.103009 1 As s 4 -1.737679 1 As s + 24 -0.577431 1 As dxx 27 -0.577431 1 As dyy + 29 -0.577431 1 As dzz 3 -0.153038 1 As s + + Vector 23 Occ=0.000000D+00 E= 3.073598D-01 + MO Center= -2.4D-15, 1.4D-15, -2.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.444736 1 As dxy 26 -0.688639 1 As dxz + 27 -0.430830 1 As dyy 19 -0.353256 1 As dxy + 24 0.224920 1 As dxx 29 0.205910 1 As dzz + 20 0.168381 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 3.073598D-01 + MO Center= 3.3D-15, 3.5D-15, 1.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.816282 1 As dxx 27 -0.685096 1 As dyy + 28 -0.639937 1 As dyz 25 -0.633503 1 As dxy + 18 -0.199591 1 As dxx 21 0.167514 1 As dyy + 22 0.156472 1 As dyz 19 0.154899 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 3.073598D-01 + MO Center= -4.2D-16, 2.0D-15, -2.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.974313 1 As dzz 27 -0.564388 1 As dyy + 26 0.416600 1 As dxz 24 -0.409925 1 As dxx + 25 -0.286638 1 As dxy 23 -0.238232 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 3.073598D-01 + MO Center= 2.2D-15, -4.6D-16, -4.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.571251 1 As dxz 25 0.666294 1 As dxy + 20 -0.384190 1 As dxz 24 0.262540 1 As dxx + 29 -0.176967 1 As dzz 19 -0.162917 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.073598D-01 + MO Center= -2.4D-15, 2.3D-15, 5.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.645798 1 As dyz 22 -0.402418 1 As dyz + 25 -0.336510 1 As dxy 24 0.297948 1 As dxx + 27 -0.248631 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.082678D+00 + MO Center= -2.6D-16, 4.4D-16, 7.0D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.455509 1 As s 24 -1.827907 1 As dxx + 27 -1.827907 1 As dyy 29 -1.827907 1 As dzz + 4 0.785380 1 As s 3 -0.566207 1 As s + 2 0.170752 1 As s 18 -0.165916 1 As dxx + 21 -0.165916 1 As dyy 23 -0.165916 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.816228D+01 + MO Center= -2.7D-17, -2.8D-17, -1.2D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.829015 1 As py 6 -0.547891 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.602977D+00 + MO Center= 5.4D-17, -2.3D-16, -1.3D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.226108 1 As s 2 -0.475427 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.279718D+00 + MO Center= 4.9D-17, -1.2D-16, -3.0D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.962795 1 As pz 10 -0.464588 1 As py + 8 0.383162 1 As pz 9 0.205863 1 As px + 7 -0.184891 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.279718D+00 + MO Center= 1.4D-16, -8.3D-17, -1.6D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.038352 1 As px 6 0.413231 1 As px + 10 0.320087 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.279718D+00 + MO Center= 2.6D-17, 4.0D-16, 1.4D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.931074 1 As py 11 0.503644 1 As pz + 7 0.370537 1 As py 9 -0.254246 1 As px + 8 0.200434 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.605327D+00 + MO Center= 5.4D-17, -5.6D-17, 4.6D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.867770 1 As dyy 18 0.847796 1 As dxx + + Vector 11 Occ=1.000000D+00 E=-1.605327D+00 + MO Center= 1.6D-17, 1.0D-16, 6.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.414342 1 As dxy 20 0.955072 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.605327D+00 + MO Center= -1.0D-16, 9.7D-17, -9.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.223973 1 As dxz 19 -0.772907 1 As dxy + 23 -0.516502 1 As dzz 21 0.272194 1 As dyy + 18 0.244308 1 As dxx 22 -0.227095 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.605327D+00 + MO Center= 2.2D-19, 2.7D-18, 2.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.788700 1 As dzz 20 0.730593 1 As dxz + 19 -0.562196 1 As dxy 22 0.477553 1 As dyz + 18 -0.426515 1 As dxx 21 -0.362185 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-1.605327D+00 + MO Center= 3.6D-17, 8.8D-17, 5.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.627031 1 As dyz 23 -0.297619 1 As dzz + 19 0.183030 1 As dxy 21 0.152791 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-5.085903D-01 + MO Center= 2.0D-15, -2.4D-15, -2.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.663220 1 As s 3 -0.408466 1 As s + 5 0.338576 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.624837D-01 + MO Center= 9.8D-16, -2.1D-15, -1.2D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.758376 1 As pz 17 -0.312425 1 As pz + 11 -0.293459 1 As pz 12 -0.247678 1 As px + + Vector 17 Occ=0.000000D+00 E=-1.624837D-01 + MO Center= -1.1D-16, 1.9D-15, -1.1D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.794007 1 As py 16 -0.327104 1 As py + 10 -0.307247 1 As py + + Vector 18 Occ=0.000000D+00 E=-1.624837D-01 + MO Center= 1.3D-15, -4.4D-15, -1.3D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.755937 1 As px 15 -0.311421 1 As px + 9 -0.292516 1 As px 14 0.254737 1 As pz + + Vector 19 Occ=0.000000D+00 E= 1.653013D-01 + MO Center= -2.2D-15, 1.3D-15, -6.5D-15, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.200446 1 As pz 14 1.076491 1 As pz + 15 0.382030 1 As px 12 0.342583 1 As px + 11 -0.291340 1 As pz 16 -0.205564 1 As py + 13 -0.184338 1 As py + + Vector 20 Occ=0.000000D+00 E= 1.653013D-01 + MO Center= 2.8D-14, -1.7D-14, -1.2D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.028752 1 As px 12 0.922526 1 As px + 16 -0.618969 1 As py 13 -0.555056 1 As py + 17 -0.433383 1 As pz 14 -0.388633 1 As pz + 9 -0.249671 1 As px 10 0.150220 1 As py + + Vector 21 Occ=0.000000D+00 E= 1.653013D-01 + MO Center= 1.1D-16, 2.8D-16, 1.6D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.097222 1 As py 13 0.983925 1 As py + 15 0.651917 1 As px 12 0.584602 1 As px + 10 -0.266288 1 As py 9 -0.158216 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.248008D-01 + MO Center= -2.6D-14, 1.6D-14, 1.9D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.167963 1 As s 4 -1.708769 1 As s + 24 -0.613387 1 As dxx 27 -0.613387 1 As dyy + 29 -0.613387 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 3.852337D-01 + MO Center= -3.4D-16, 1.8D-15, 3.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.841677 1 As dyy 29 -0.794066 1 As dzz + 25 -0.542813 1 As dxy 26 0.334389 1 As dxz + 21 -0.204481 1 As dyy 28 -0.198505 1 As dyz + 23 0.192914 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 3.852337D-01 + MO Center= -1.7D-15, 4.3D-16, 3.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.014804 1 As dxx 29 -0.568466 1 As dzz + 27 -0.446338 1 As dyy 18 -0.246541 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 3.852337D-01 + MO Center= -5.1D-18, 1.3D-15, 5.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.652226 1 As dxy 19 -0.401400 1 As dxy + 26 0.369934 1 As dxz 27 0.247060 1 As dyy + 29 -0.243002 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 3.852337D-01 + MO Center= -1.8D-16, -2.3D-16, 5.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.458943 1 As dxz 28 0.898448 1 As dyz + 20 -0.354443 1 As dxz 25 -0.319461 1 As dxy + 22 -0.218273 1 As dyz 27 -0.167321 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 3.852337D-01 + MO Center= -1.2D-15, 2.3D-15, 8.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.500627 1 As dyz 26 -0.857737 1 As dxz + 22 -0.364570 1 As dyz 27 0.214711 1 As dyy + 20 0.208383 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.103632D+00 + MO Center= -2.3D-16, 6.2D-17, 2.5D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.404024 1 As s 24 -1.817249 1 As dxx + 27 -1.817249 1 As dyy 29 -1.817249 1 As dzz + 4 0.813815 1 As s 3 -0.571121 1 As s + 2 0.173207 1 As s 18 -0.162713 1 As dxx + 21 -0.162713 1 As dyy 23 -0.162713 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 8 8 10 + overlap 1.000 1.000 0.946 0.965 0.946 1.000 0.860 0.719 0.646 0.935 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 14 13 11 15 16 17 18 20 21 + overlap 0.655 0.808 0.825 0.723 1.000 0.976 0.715 0.717 0.761 0.705 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 23 26 27 28 29 + overlap 0.686 1.000 0.674 0.760 0.690 0.668 0.746 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7500 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.80E-4 2.83E-4 2.88E-4 4.79E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.60E-2 6.67E-2 6.70E-2 6.77E-2 6.77E-2 6.77E-2 6.77E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.68 0.70 0.71 0.71 0.71 0.71 0.12 0.0 0.0 0.0 +dft:xcrho 42 63 84 0.24 0.25 0.26 0.24 0.25 0.26 3.06E-3 0.0 0.0 0.0 +dft:tabcd 42 63 84 0.14 0.16 0.17 0.15 0.16 0.17 1.98E-3 0.0 0.0 0.0 +dft:ebf 42 63 84 4.10E-2 4.42E-2 4.80E-2 4.40E-2 4.64E-2 4.85E-2 5.77E-4 0.0 0.0 0.0 +dft:excf 42 63 84 6.00E-2 6.27E-2 6.50E-2 6.29E-2 6.62E-2 6.85E-2 8.16E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 1.78E-3 1.78E-3 1.79E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.63E-5 4.80E-5 5.22E-5 8.70E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 3.00E-3 4.00E-3 1.59E-3 1.60E-3 1.60E-3 1.33E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.00E-3 6.00E-3 4.94E-3 4.94E-3 4.95E-3 8.24E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.68 0.70 0.71 0.71 0.71 0.71 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 5.25E-3 6.00E-3 3.70E-3 3.87E-3 4.02E-3 4.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 7.00E-3 9.00E-3 1.01E-2 1.02E-2 1.02E-2 1.02E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.77 0.78 0.80 0.81 0.81 0.81 0.81 0.0 0.0 0.0 +dft:total 1 1 1 0.78 0.80 0.81 0.82 0.82 0.82 0.82 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 T T T T T 1.000000 1.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + General Information ------------------- SCF calculation type: DFT @@ -67395,19 +77095,21 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M11 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + M11 gradient correction 1.000 + M11 Correlation Potential 1.000 + Range-Separation Parameters --------------------------- - Alpha : 0.00 - Beta : 0.34 - Gamma : 1.52 + Alpha : 0.43 + Beta : 0.57 + Gamma : 0.25 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -67419,7 +77121,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -67434,7 +77136,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -67443,31 +77145,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-S12g (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.86124355 C8 coefficient - 1.20250451 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 0.34 - Gamma : 1.52 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -67476,216 +77159,5336 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 85.8 + Time prior to 1st pass: 85.8 - Time after variat. SCF: 984.0 - Time prior to 1st pass: 984.0 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12799363 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.3722303575 -2.24D+03 1.61D-02 5.10D-02 985.0 + d= 0,ls=0.0,diis 1 -2235.0565470202 -2.24D+03 1.40D-02 1.43D-01 86.0 + 6.14D-03 1.28D-01 + d= 0,ls=0.0,diis 2 -2235.0840950115 -2.75D-02 3.13D-03 1.29D-03 86.1 + 5.28D-04 2.46D-04 + d= 0,ls=0.0,diis 3 -2235.0850878339 -9.93D-04 8.60D-04 5.92D-05 86.3 + 3.85D-04 1.42D-05 + d= 0,ls=0.0,diis 4 -2235.0851430610 -5.52D-05 5.46D-05 1.60D-07 86.4 + 1.35D-04 9.83D-07 + d= 0,ls=0.0,diis 5 -2235.0851438976 -8.37D-07 6.96D-06 2.65D-09 86.5 + 1.09D-05 9.16D-09 + d= 0,ls=0.0,diis 6 -2235.0851439055 -7.89D-09 4.17D-07 6.88D-11 86.8 + 2.06D-07 1.93D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.085143905485 + One electron energy = -3111.106688657327 + Coulomb energy = 958.586846073792 + Exchange-Corr. energy = -82.565301321950 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000008620 + + Total iterative time = 1.0s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.859135D+01 + MO Center= -4.7D-17, -8.7D-18, -1.0D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.884168 1 As px 7 -0.393235 1 As py + 8 0.222146 1 As pz + + Vector 6 Occ=1.000000D+00 E=-7.203865D+00 + MO Center= -1.9D-16, 1.6D-16, -5.4D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.123039 1 As s 2 -0.488650 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.303341D+00 + MO Center= 6.4D-17, 3.2D-16, 1.4D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.014359 1 As pz 8 0.405865 1 As pz + 10 0.276308 1 As py 9 -0.257500 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.303341D+00 + MO Center= 1.5D-17, 5.8D-16, -2.5D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.999847 1 As px 6 0.400058 1 As px + 10 0.387134 1 As py 7 0.154900 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.303341D+00 + MO Center= 2.5D-16, 6.1D-17, -7.0D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.972295 1 As py 7 0.389034 1 As py + 11 -0.347335 1 As pz 9 -0.324928 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.862810D+00 + MO Center= 6.8D-17, -9.7D-17, 4.4D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.939693 1 As dxx 21 -0.733560 1 As dyy + 23 -0.206132 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.862810D+00 + MO Center= -3.7D-17, -1.2D-16, -2.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.674915 1 As dyz 20 0.326600 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.862810D+00 + MO Center= -1.1D-16, -5.4D-17, -9.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.968729 1 As dzz 21 -0.662737 1 As dyy + 18 -0.305992 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-1.862810D+00 + MO Center= 7.7D-18, -1.4D-16, -5.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.515645 1 As dxy 20 0.759751 1 As dxz + 22 -0.261860 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.862810D+00 + MO Center= 7.5D-17, -5.7D-17, 1.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.502977 1 As dxz 19 -0.793446 1 As dxy + 22 -0.232137 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-7.437298D-01 + MO Center= 1.1D-16, -4.7D-16, -1.3D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.609373 1 As s 5 0.432195 1 As s + 3 -0.418949 1 As s + + Vector 16 Occ=1.000000D+00 E=-3.516922D-01 + MO Center= 2.5D-16, 6.1D-16, -6.0D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.796811 1 As py 10 -0.314352 1 As py + 16 -0.254338 1 As py 12 -0.248643 1 As px + 14 0.173097 1 As pz + + Vector 17 Occ=1.000000D+00 E=-3.516922D-01 + MO Center= -1.9D-16, 4.6D-17, 9.5D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.742631 1 As px 14 0.392060 1 As pz + 9 -0.292977 1 As px 15 -0.237044 1 As px + 11 -0.154673 1 As pz + + Vector 18 Occ=1.000000D+00 E=-3.516922D-01 + MO Center= 3.1D-15, -2.3D-15, -4.6D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.736899 1 As pz 12 -0.336704 1 As px + 11 -0.290716 1 As pz 13 -0.265149 1 As py + 17 -0.235215 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.643023D-01 + MO Center= -5.0D-15, -1.5D-14, -4.0D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.195787 1 As py 13 1.026351 1 As py + 15 0.383037 1 As px 12 0.328763 1 As px + 17 0.296132 1 As pz 10 -0.282042 1 As py + 14 0.254172 1 As pz + + Vector 20 Occ=0.000000D+00 E= 2.643023D-01 + MO Center= 6.5D-15, -1.9D-15, -4.4D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.229705 1 As px 12 1.055463 1 As px + 16 -0.389686 1 As py 13 -0.334470 1 As py + 9 -0.290042 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.643023D-01 + MO Center= 1.6D-15, 6.3D-15, -2.8D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.255522 1 As pz 14 1.077622 1 As pz + 11 -0.296131 1 As pz 16 -0.287326 1 As py + 13 -0.246614 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.727326D-01 + MO Center= -2.1D-15, 1.2D-14, 3.2D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.150428 1 As s 4 -1.738955 1 As s + 24 -0.610896 1 As dxx 27 -0.610896 1 As dyy + 29 -0.610896 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.650388D-01 + MO Center= 8.6D-17, 7.3D-17, -3.6D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.356947 1 As dyz 26 1.071495 1 As dxz + 25 -0.371452 1 As dxy 22 -0.334165 1 As dyz + 20 -0.263869 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 4.650388D-01 + MO Center= -6.4D-17, -1.0D-16, 8.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.560783 1 As dxy 28 0.721000 1 As dyz + 19 -0.384362 1 As dxy 26 -0.370421 1 As dxz + 22 -0.177555 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 4.650388D-01 + MO Center= -1.6D-15, 1.5D-15, 4.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.308504 1 As dxz 28 -0.832589 1 As dyz + 25 0.743643 1 As dxy 20 -0.322236 1 As dxz + 27 -0.207525 1 As dyy 22 0.205036 1 As dyz + 29 0.203628 1 As dzz 19 -0.183131 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 4.650388D-01 + MO Center= -2.0D-15, -2.0D-16, -7.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.989789 1 As dxx 27 -0.702345 1 As dyy + 29 -0.287443 1 As dzz 18 -0.243748 1 As dxx + 21 0.172961 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 4.650388D-01 + MO Center= -1.2D-16, 8.9D-17, 1.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.954602 1 As dzz 27 -0.704459 1 As dyy + 26 -0.347315 1 As dxz 28 0.257826 1 As dyz + 24 -0.250142 1 As dxx 23 -0.235083 1 As dzz + 21 0.173482 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.285846D+00 + MO Center= -1.0D-16, -7.8D-17, -3.2D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.406138 1 As s 24 -1.817340 1 As dxx + 27 -1.817340 1 As dyy 29 -1.817340 1 As dzz + 4 0.817677 1 As s 3 -0.599381 1 As s + 2 0.190533 1 As s 18 -0.162353 1 As dxx + 21 -0.162353 1 As dyy 23 -0.162353 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.858414D+01 + MO Center= 9.8D-18, 1.6D-17, 3.0D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.759886 1 As pz 6 0.483263 1 As px + 7 0.418014 1 As py + + Vector 6 Occ=1.000000D+00 E=-7.190832D+00 + MO Center= -3.1D-17, -1.5D-17, -6.8D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.123389 1 As s 2 -0.488567 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.287165D+00 + MO Center= -2.8D-16, -6.7D-17, -1.0D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.920593 1 As pz 10 -0.459384 1 As py + 8 0.368412 1 As pz 9 0.334449 1 As px + 7 -0.183841 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.287165D+00 + MO Center= 3.0D-16, -2.0D-16, 1.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.021577 1 As px 6 0.408824 1 As px + 11 -0.354468 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.287165D+00 + MO Center= -8.7D-17, 1.3D-16, -5.1D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.978893 1 As py 11 0.444120 1 As pz + 7 0.391743 1 As py 8 0.177732 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.850971D+00 + MO Center= -2.7D-17, 5.3D-17, -4.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.978861 1 As dzz 21 -0.605173 1 As dyy + 18 -0.373689 1 As dxx + + Vector 11 Occ=1.000000D+00 E=-1.850971D+00 + MO Center= -7.1D-17, 3.7D-17, -3.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.897823 1 As dxx 21 -0.753412 1 As dyy + 20 0.359926 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.850971D+00 + MO Center= 7.5D-17, -9.6D-17, 7.2D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.218230 1 As dxz 22 -1.141937 1 As dyz + 19 -0.343762 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.850971D+00 + MO Center= 8.2D-17, 1.2D-16, 9.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.248300 1 As dyz 20 1.129529 1 As dxz + 21 0.170927 1 As dyy 18 -0.165231 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-1.850971D+00 + MO Center= 2.2D-17, 1.1D-16, 1.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.677023 1 As dxy 22 -0.266258 1 As dyz + 20 0.201891 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-6.408515D-01 + MO Center= 6.7D-17, 1.1D-16, -1.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.646423 1 As s 3 -0.431526 1 As s + 5 0.406059 1 As s + + Vector 16 Occ=0.000000D+00 E=-5.457866D-02 + MO Center= 1.6D-16, -2.4D-16, -9.1D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.617214 1 As pz 17 -0.469551 1 As pz + 11 -0.266449 1 As pz 13 0.192678 1 As py + + Vector 17 Occ=0.000000D+00 E=-5.457866D-02 + MO Center= 1.7D-15, 4.5D-15, 9.4D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.514956 1 As py 16 -0.391757 1 As py + 12 -0.350980 1 As px 15 0.267011 1 As px + 10 -0.222305 1 As py 14 -0.173915 1 As pz + 9 0.151517 1 As px + + Vector 18 Occ=0.000000D+00 E=-5.457866D-02 + MO Center= -4.7D-15, 3.9D-15, 2.3D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.543038 1 As px 15 -0.413121 1 As px + 13 0.341040 1 As py 16 -0.259450 1 As py + 9 -0.234428 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.464873D-01 + MO Center= 5.4D-15, -4.0D-16, 5.3D-17, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.235941 1 As px 15 1.220511 1 As px + 9 -0.358213 1 As px + + Vector 20 Occ=0.000000D+00 E= 2.464873D-01 + MO Center= 4.2D-16, 6.3D-15, -1.5D-15, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.201980 1 As py 16 1.186973 1 As py + 10 -0.348370 1 As py 14 -0.287840 1 As pz + 17 -0.284247 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.464873D-01 + MO Center= 3.3D-17, 7.9D-16, 3.5D-15, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.204645 1 As pz 17 1.189605 1 As pz + 11 -0.349142 1 As pz 13 0.287974 1 As py + 16 0.284378 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.935517D-01 + MO Center= -5.8D-15, -6.4D-15, -2.1D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.329287 1 As s 4 -1.671512 1 As s + 24 -0.705027 1 As dxx 27 -0.705027 1 As dyy + 29 -0.705027 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 5.514476D-01 + MO Center= 1.7D-15, -8.1D-15, -9.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.015468 1 As dyy 24 -0.595134 1 As dxx + 29 -0.420335 1 As dzz 21 -0.246707 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 5.514476D-01 + MO Center= 7.3D-16, -4.9D-16, -3.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.570684 1 As dxy 28 -0.786491 1 As dyz + 19 -0.381596 1 As dxy 22 0.191077 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 5.514476D-01 + MO Center= 5.9D-16, 3.2D-16, 7.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.924818 1 As dzz 24 -0.826785 1 As dxx + 23 -0.224683 1 As dzz 18 0.200866 1 As dxx + 25 -0.153356 1 As dxy + + Vector 26 Occ=0.000000D+00 E= 5.514476D-01 + MO Center= -1.6D-16, 3.9D-17, -1.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.687212 1 As dxz 28 -0.506592 1 As dyz + 20 -0.409906 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 5.514476D-01 + MO Center= -1.1D-16, -1.7D-16, -1.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.498316 1 As dyz 25 0.784878 1 As dxy + 26 0.517015 1 As dxz 22 -0.364014 1 As dyz + 19 -0.190685 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.314941D+00 + MO Center= 4.9D-18, -2.3D-16, -8.0D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.242245 1 As s 24 -1.785257 1 As dxx + 27 -1.785257 1 As dyy 29 -1.785257 1 As dzz + 4 0.895015 1 As s 3 -0.588619 1 As s + 2 0.195329 1 As s 18 -0.160189 1 As dxx + 21 -0.160189 1 As dyy 23 -0.160189 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 7 11 + overlap 1.000 1.000 0.847 0.685 0.735 1.000 0.616 0.838 0.747 0.975 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 10 14 12 15 17 18 16 20 19 + overlap 0.850 0.993 0.939 0.802 1.000 0.835 0.749 0.735 0.852 0.956 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 27 27 26 23 25 28 29 + overlap 0.881 0.999 0.734 0.675 0.815 0.758 0.751 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 2.87E-4 3.33E-4 3.50E-4 5.84E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.10E-2 6.45E-2 6.70E-2 6.76E-2 6.76E-2 6.76E-2 6.76E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.80 0.87 0.92 0.93 0.93 0.93 0.15 0.0 0.0 0.0 +dft:xcrho 48 61 72 0.24 0.25 0.26 0.25 0.25 0.26 3.57E-3 0.0 0.0 0.0 +dft:tabcd 48 61 72 0.15 0.15 0.16 0.15 0.18 0.23 3.21E-3 0.0 0.0 0.0 +dft:ebf 48 61 72 4.40E-2 4.65E-2 4.90E-2 4.68E-2 4.74E-2 4.82E-2 6.70E-4 0.0 0.0 0.0 +dft:excf 48 61 72 5.60E-2 6.40E-2 6.90E-2 6.46E-2 7.18E-2 8.97E-2 1.25E-3 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 2.25E-3 3.00E-3 1.80E-3 1.80E-3 1.80E-3 1.39E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.43E-5 4.66E-5 5.05E-5 8.42E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 7.00E-3 1.17E-2 1.50E-2 1.78E-2 1.79E-2 1.79E-2 1.49E-3 0.0 0.0 0.0 +dft:diis 6 6 6 2.70E-2 6.15E-2 8.50E-2 9.39E-2 9.39E-2 9.39E-2 1.57E-2 0.0 0.0 0.0 +dft:fockb 6 6 6 0.80 0.88 0.93 0.94 0.94 0.94 0.16 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.60E-2 4.10E-2 5.70E-2 5.98E-2 5.99E-2 6.00E-2 6.59E-4 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 7.25E-3 9.00E-3 9.82E-3 9.83E-3 9.84E-3 9.84E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.95 1.0 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 0.96 1.0 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 1.1s wall: 1.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.038420 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F T T 0.000000 1.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.038 local + S12g(GGA-part) Exchange Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 86.9 + Time prior to 1st pass: 86.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.5476395861 -2.24D+03 1.99D-02 5.75D-02 87.0 + 6.07D-03 4.40D-02 + d= 0,ls=0.0,diis 2 -2235.5639607250 -1.63D-02 7.53D-03 4.28D-03 87.1 + 4.24D-03 2.20D-03 + d= 0,ls=0.0,diis 3 -2235.5665155779 -2.55D-03 2.04D-03 1.12D-03 87.2 + 1.05D-03 8.02D-04 + d= 0,ls=0.0,diis 4 -2235.5670924616 -5.77D-04 1.21D-04 1.56D-06 87.2 + 5.27D-05 9.55D-07 + d= 0,ls=0.0,diis 5 -2235.5670936395 -1.18D-06 4.80D-06 4.55D-09 87.3 + 5.05D-06 2.69D-09 + d= 0,ls=0.0,diis 6 -2235.5670936427 -3.17D-09 7.83D-08 9.63D-13 87.4 + 4.78D-08 2.42D-13 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + + + Total DFT energy = -2235.567093642709 + One electron energy = -3111.449682224453 + Coulomb energy = 958.960720346043 + Exchange-Corr. energy = -83.078131764299 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000010510 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.771022D+01 + MO Center= 5.1D-17, -4.3D-17, 3.6D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.808211 1 As px 8 0.429194 1 As pz + 7 -0.385732 1 As py + + Vector 6 Occ=1.000000D+00 E=-6.856189D+00 + MO Center= 1.5D-16, -9.4D-17, 4.4D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.141037 1 As s 2 -0.487550 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.942453D+00 + MO Center= -8.6D-18, -4.6D-17, -3.3D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.848276 1 As pz 9 -0.629172 1 As px + 8 0.338845 1 As pz 6 -0.251324 1 As px + 10 -0.246291 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.942453D+00 + MO Center= -3.8D-17, 6.2D-17, -1.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.854544 1 As px 11 0.508007 1 As pz + 10 -0.433327 1 As py 6 0.341349 1 As px + 8 0.202924 1 As pz 7 -0.173093 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.942453D+00 + MO Center= 2.2D-17, 9.6D-17, 1.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.963150 1 As py 11 0.445472 1 As pz + 7 0.384732 1 As py 9 0.223576 1 As px + 8 0.177944 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.583590D+00 + MO Center= -2.5D-16, -8.4D-17, -1.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.940183 1 As dxx 21 -0.739764 1 As dyy + 23 -0.200419 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.583590D+00 + MO Center= 3.4D-17, -4.9D-17, -7.5D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.522519 1 As dyz 23 -0.426207 1 As dzz + 21 0.298445 1 As dyy 19 -0.195416 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.583590D+00 + MO Center= 2.6D-17, -3.5D-17, -1.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.864536 1 As dzz 22 0.758223 1 As dyz + 21 -0.580202 1 As dyy 18 -0.284334 1 As dxx + 20 -0.173893 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.583590D+00 + MO Center= -8.1D-17, 4.6D-17, -2.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.651300 1 As dxy 20 -0.414367 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.583590D+00 + MO Center= 9.4D-17, 9.9D-18, -1.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.651788 1 As dxz 19 0.410476 1 As dxy + 22 0.211186 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-5.450643D-01 + MO Center= -6.6D-16, -6.7D-16, 2.4D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.648366 1 As s 3 -0.402700 1 As s + 5 0.404137 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.207117D-01 + MO Center= 4.7D-16, -7.0D-16, -1.5D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.823853 1 As pz 11 -0.323859 1 As pz + 17 -0.298922 1 As pz + + Vector 17 Occ=1.000000D+00 E=-2.207117D-01 + MO Center= -2.9D-17, -1.5D-16, 1.3D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.803963 1 As py 10 -0.316040 1 As py + 16 -0.291705 1 As py 12 -0.192927 1 As px + + Vector 18 Occ=1.000000D+00 E=-2.207117D-01 + MO Center= 6.1D-16, -3.8D-16, 3.5D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.801357 1 As px 9 -0.315015 1 As px + 15 -0.290760 1 As px 13 0.196050 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.539579D-01 + MO Center= -5.9D-13, 4.9D-13, 1.2D-12, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.099839 1 As s 4 -1.743987 1 As s + 24 -0.579480 1 As dxx 27 -0.579480 1 As dyy + 29 -0.579480 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.547393D-01 + MO Center= 8.4D-14, 6.0D-14, 7.8D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.037693 1 As px 12 0.909954 1 As px + 16 0.750208 1 As py 13 0.657858 1 As py + 9 -0.249501 1 As px 10 -0.180379 1 As py + + Vector 21 Occ=0.000000D+00 E= 1.547393D-01 + MO Center= -1.7D-13, 3.1D-13, -6.3D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.119506 1 As pz 14 0.981696 1 As pz + 16 -0.552212 1 As py 13 -0.484236 1 As py + 15 0.299799 1 As px 11 -0.269172 1 As pz + 12 0.262894 1 As px + + Vector 22 Occ=0.000000D+00 E= 1.547393D-01 + MO Center= 6.8D-13, -8.6D-13, -6.1D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.883380 1 As py 13 0.774637 1 As py + 15 -0.693848 1 As px 17 0.621550 1 As pz + 12 -0.608436 1 As px 14 0.545038 1 As pz + 10 -0.212398 1 As py 9 0.166828 1 As px + + Vector 23 Occ=0.000000D+00 E= 3.227331D-01 + MO Center= -1.6D-15, 8.9D-16, -1.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.285148 1 As dxz 27 -0.659328 1 As dyy + 24 0.495583 1 As dxx 20 -0.315059 1 As dxz + 28 -0.248532 1 As dyz 29 0.163745 1 As dzz + 21 0.161637 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 3.227331D-01 + MO Center= 4.7D-16, 2.4D-16, -1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.932682 1 As dzz 25 -0.632519 1 As dxy + 24 -0.476044 1 As dxx 27 -0.456638 1 As dyy + 26 -0.322181 1 As dxz 23 -0.228651 1 As dzz + 19 0.155065 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 3.227331D-01 + MO Center= 2.9D-16, -3.7D-16, -3.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.317525 1 As dxy 24 -0.551857 1 As dxx + 28 -0.503443 1 As dyz 26 0.439796 1 As dxz + 29 0.364509 1 As dzz 19 -0.322997 1 As dxy + 27 0.187347 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 3.227331D-01 + MO Center= 7.9D-16, 8.8D-16, -6.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.995085 1 As dxy 26 -0.800144 1 As dxz + 28 0.679183 1 As dyz 27 -0.555341 1 As dyy + 24 0.444140 1 As dxx 19 -0.243949 1 As dxy + 20 0.196159 1 As dxz 22 -0.166505 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 3.227331D-01 + MO Center= 5.5D-16, -4.5D-17, -1.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.528866 1 As dyz 26 0.733972 1 As dxz + 22 -0.374808 1 As dyz 24 -0.261848 1 As dxx + 27 0.236340 1 As dyy 20 -0.179936 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.117739D+00 + MO Center= -1.8D-16, -2.4D-16, 3.7D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.446416 1 As s 24 -1.820751 1 As dxx + 27 -1.820751 1 As dyy 29 -1.820751 1 As dzz + 4 0.769987 1 As s 3 -0.630781 1 As s + 2 0.179830 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.770587D+01 + MO Center= -1.8D-17, 3.5D-17, -2.6D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.877548 1 As px 8 -0.464849 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.851297D+00 + MO Center= -3.6D-17, -9.3D-17, 2.3D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.139866 1 As s 2 -0.487695 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.936962D+00 + MO Center= 9.0D-17, 5.7D-17, 1.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.791418 1 As px 11 0.741545 1 As pz + 6 0.316105 1 As px 8 0.296186 1 As pz + + Vector 8 Occ=1.000000D+00 E=-4.936962D+00 + MO Center= -8.2D-17, -1.0D-16, 8.3D-18, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 -0.747951 1 As pz 9 0.688055 1 As px + 10 -0.379590 1 As py 8 -0.298744 1 As pz + 6 0.274821 1 As px 7 -0.151615 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.936962D+00 + MO Center= 2.6D-17, 5.6D-17, 9.0D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.015944 1 As py 7 0.405785 1 As py + 9 0.277809 1 As px 11 -0.260037 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.575427D+00 + MO Center= 6.5D-18, 1.2D-16, 1.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.958916 1 As dxx 21 -0.699992 1 As dyy + 23 -0.258924 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.575427D+00 + MO Center= -3.7D-18, -3.3D-17, 3.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.847814 1 As dzz 22 0.791068 1 As dyz + 21 0.627049 1 As dyy 18 0.220764 1 As dxx + + Vector 12 Occ=1.000000D+00 E=-1.575427D+00 + MO Center= 4.0D-17, -7.4D-18, -4.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.613756 1 As dxz 19 0.521161 1 As dxy + 22 0.200297 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.575427D+00 + MO Center= -1.3D-17, -7.8D-18, -3.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.489924 1 As dyz 23 0.428157 1 As dzz + 20 -0.338935 1 As dxz 21 -0.305767 1 As dyy + 19 0.190058 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.575427D+00 + MO Center= -6.0D-17, -1.2D-16, 4.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.625891 1 As dxy 20 -0.479859 1 As dxz + 22 -0.261513 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-4.550754D-01 + MO Center= -9.3D-17, -1.3D-15, 2.3D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.638233 1 As s 5 0.501274 1 As s + 3 -0.436028 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.323417D-01 + MO Center= 1.6D-16, 1.4D-18, 1.8D-15, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.537875 1 As px 13 -0.487867 1 As py + 15 -0.260257 1 As px 14 0.240884 1 As pz + 16 0.236060 1 As py 9 -0.216010 1 As px + 10 0.195927 1 As py + + Vector 17 Occ=0.000000D+00 E=-1.323417D-01 + MO Center= 2.2D-15, 6.9D-16, -6.4D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.526469 1 As px 14 -0.403612 1 As pz + 13 0.381151 1 As py 15 -0.254738 1 As px + 9 -0.211429 1 As px 17 0.195293 1 As pz + 16 -0.184424 1 As py 11 0.162090 1 As pz + 10 -0.153070 1 As py + + Vector 18 Occ=0.000000D+00 E=-1.323417D-01 + MO Center= -1.4D-16, -7.0D-16, 3.2D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.603673 1 As pz 13 0.449510 1 As py + 17 -0.292094 1 As pz 11 -0.242434 1 As pz + 16 -0.217500 1 As py 10 -0.180522 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.030233D-01 + MO Center= -1.7D-14, -7.7D-15, 4.3D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.090689 1 As s 4 -1.748926 1 As s + 24 -0.577550 1 As dxx 27 -0.577550 1 As dyy + 29 -0.577550 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.107138D-01 + MO Center= 2.0D-15, 1.1D-14, -2.6D-16, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.243767 1 As py 13 1.149352 1 As py + 10 -0.319920 1 As py 15 0.232120 1 As px + 12 0.214500 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.107138D-01 + MO Center= 1.4D-14, -2.5D-15, 2.1D-16, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.243666 1 As px 12 1.149258 1 As px + 9 -0.319893 1 As px 16 -0.231556 1 As py + 13 -0.213979 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.107138D-01 + MO Center= 1.0D-16, -8.0D-17, -5.4D-15, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.264853 1 As pz 14 1.168837 1 As pz + 11 -0.325343 1 As pz + + Vector 23 Occ=0.000000D+00 E= 4.233639D-01 + MO Center= 9.7D-17, -4.9D-17, -7.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.887125 1 As dyy 29 -0.682242 1 As dzz + 25 0.663025 1 As dxy 26 0.284771 1 As dxz + 21 -0.211788 1 As dyy 24 -0.204882 1 As dxx + 23 0.162876 1 As dzz 19 -0.158288 1 As dxy + + Vector 24 Occ=0.000000D+00 E= 4.233639D-01 + MO Center= 5.6D-17, -1.4D-16, -3.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.959113 1 As dxx 29 -0.608457 1 As dzz + 28 -0.427063 1 As dyz 27 -0.350657 1 As dyy + 25 0.282568 1 As dxy 18 -0.228975 1 As dxx + 26 0.202231 1 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.233639D-01 + MO Center= 6.7D-17, 6.8D-16, -7.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.704153 1 As dyz 22 -0.406842 1 As dyz + 24 0.249058 1 As dxx 26 0.179489 1 As dxz + 27 -0.165215 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 4.233639D-01 + MO Center= -5.1D-16, 4.2D-16, -1.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.565225 1 As dxy 29 0.429907 1 As dzz + 19 -0.373675 1 As dxy 27 -0.323309 1 As dyy + 26 0.279112 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 4.233639D-01 + MO Center= -1.7D-15, 1.9D-16, -9.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.702108 1 As dxz 20 -0.406354 1 As dxz + 25 -0.399611 1 As dxy 28 -0.151638 1 As dyz + + Vector 28 Occ=0.000000D+00 E= 1.178124D+00 + MO Center= 5.9D-17, -6.4D-17, 2.5D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.442922 1 As s 24 -1.822004 1 As dxx + 27 -1.822004 1 As dyy 29 -1.822004 1 As dzz + 4 0.754053 1 As s 3 -0.622029 1 As s + 2 0.176818 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 8 7 9 10 + overlap 1.000 1.000 0.870 0.739 0.854 1.000 0.828 0.905 0.786 0.998 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 14 12 15 18 16 17 19 20 + overlap 0.793 0.804 0.978 0.994 1.000 0.785 0.798 0.739 1.000 0.720 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 21 27 23 26 27 25 28 29 + overlap 0.856 0.644 0.713 0.761 0.798 0.599 0.807 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.82E-4 2.85E-4 2.88E-4 4.80E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.45E-2 6.60E-2 6.80E-2 6.80E-2 6.80E-2 6.80E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.49 0.52 0.53 0.54 0.54 0.54 8.97E-2 0.0 0.0 0.0 +dft:xcrho 54 63 66 0.10 0.11 0.11 0.10 0.11 0.11 1.68E-3 0.0 0.0 0.0 +dft:tabcd 54 63 66 0.14 0.15 0.16 0.15 0.15 0.16 2.42E-3 0.0 0.0 0.0 +dft:ebf 54 63 66 4.30E-2 4.47E-2 4.70E-2 4.58E-2 4.66E-2 4.81E-2 7.28E-4 0.0 0.0 0.0 +dft:excf 54 63 66 3.70E-2 4.52E-2 5.00E-2 4.34E-2 4.60E-2 4.80E-2 7.27E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 1.77E-3 1.78E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.79E-5 4.87E-5 4.98E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.75E-3 3.00E-3 1.59E-3 1.59E-3 1.59E-3 1.33E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.50E-3 6.00E-3 4.94E-3 4.95E-3 4.95E-3 8.25E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.49 0.52 0.53 0.54 0.54 0.54 8.98E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 5.50E-3 6.00E-3 3.74E-3 3.82E-3 3.87E-3 4.25E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 8.00E-3 1.00E-2 1.02E-2 1.02E-2 1.02E-2 1.02E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.58 0.61 0.62 0.64 0.64 0.64 0.64 0.0 0.0 0.0 +dft:total 1 1 1 0.60 0.62 0.64 0.65 0.65 0.65 0.65 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s + + + Task times cpu: 0.6s wall: 0.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.250000 + 2 F F T F F 0.000000 0.769080 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F T T 0.000000 0.750000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + Slater Exchange Functional 0.769 local + S12h(GGA-part) Exchange Functional 0.750 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 87.5 + Time prior to 1st pass: 87.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.2998368913 -2.24D+03 1.66D-02 3.58D-02 87.6 + 4.82D-03 2.09D-02 + d= 0,ls=0.0,diis 2 -2235.3168773879 -1.70D-02 3.44D-03 2.02D-03 87.7 + 2.75D-03 1.25D-03 + d= 0,ls=0.0,diis 3 -2235.3179278320 -1.05D-03 8.22D-04 2.27D-04 87.8 + 4.17D-04 2.07D-04 + d= 0,ls=0.0,diis 4 -2235.3180251309 -9.73D-05 4.30D-05 3.81D-07 87.9 + 6.70D-05 3.13D-07 + d= 0,ls=0.0,diis 5 -2235.3180254409 -3.10D-07 2.54D-06 3.77D-09 88.0 + 1.13D-05 9.00D-09 + d= 0,ls=0.0,diis 6 -2235.3180254467 -5.72D-09 2.25D-07 8.89D-12 88.1 + 1.65D-07 1.34D-12 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + + + Total DFT energy = -2235.318025446657 + One electron energy = -3111.516687507905 + Coulomb energy = 959.034186331487 + Exchange-Corr. energy = -82.835524270240 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000010487 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.832976D+01 + MO Center= 1.4D-17, -1.5D-17, 9.3D-19, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.976190 1 As py 6 -0.181827 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.170925D+00 + MO Center= -9.9D-17, 4.1D-17, 4.9D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.149174 1 As s 2 -0.486618 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.196742D+00 + MO Center= 1.5D-16, -9.1D-17, 5.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.876370 1 As px 11 0.477081 1 As pz + 10 -0.424758 1 As py 6 0.350260 1 As px + 8 0.190676 1 As pz 7 -0.169764 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.196742D+00 + MO Center= 1.1D-16, 7.4D-17, 2.0D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.757624 1 As pz 9 -0.631175 1 As px + 10 -0.451303 1 As py 8 0.302801 1 As pz + 6 -0.252262 1 As px 7 -0.180373 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.196742D+00 + MO Center= 7.3D-17, -5.6D-17, -2.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.889919 1 As py 11 0.611923 1 As pz + 7 0.355675 1 As py 8 0.244568 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.725243D+00 + MO Center= -5.9D-17, 5.6D-17, 1.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.917171 1 As dxx 21 -0.781214 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.725243D+00 + MO Center= -9.3D-18, 1.0D-16, 4.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.692998 1 As dyz 19 -0.158924 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.725243D+00 + MO Center= -4.5D-17, -1.2D-17, 2.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.322533 1 As dxz 19 0.792805 1 As dxy + 23 -0.411773 1 As dzz 21 0.240895 1 As dyy + 22 0.235634 1 As dyz 18 0.170878 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-1.725243D+00 + MO Center= -9.1D-18, -8.0D-17, -9.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.876534 1 As dzz 20 0.717645 1 As dxz + 21 -0.555450 1 As dyy 18 -0.321083 1 As dxx + 19 0.230166 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.725243D+00 + MO Center= 7.0D-17, 1.6D-16, -9.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.496006 1 As dxy 20 -0.818731 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-6.189157D-01 + MO Center= 4.1D-16, -4.7D-16, -3.6D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.635258 1 As s 5 0.419918 1 As s + 3 -0.405437 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.615260D-01 + MO Center= 6.5D-17, 2.1D-15, 8.0D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.721942 1 As py 14 0.404908 1 As pz + 10 -0.283827 1 As py 16 -0.261573 1 As py + 11 -0.159187 1 As pz + + Vector 17 Occ=1.000000D+00 E=-2.615260D-01 + MO Center= -3.1D-16, 2.1D-16, -6.0D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.788420 1 As px 9 -0.309962 1 As px + 15 -0.285659 1 As px 14 0.232933 1 As pz + + Vector 18 Occ=1.000000D+00 E=-2.615260D-01 + MO Center= 8.3D-17, 1.9D-16, -1.4D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.683897 1 As pz 13 -0.393273 1 As py + 11 -0.268869 1 As pz 12 -0.252080 1 As px + 17 -0.247788 1 As pz 10 0.154613 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.840150D-01 + MO Center= 1.0D-13, 7.9D-14, 1.9D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.125234 1 As s 4 -1.740894 1 As s + 24 -0.594605 1 As dxx 27 -0.594605 1 As dyy + 29 -0.594605 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.865459D-01 + MO Center= 2.4D-14, 3.4D-14, -1.4D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.229960 1 As pz 14 1.078290 1 As pz + 16 -0.300299 1 As py 11 -0.295612 1 As pz + 13 -0.263268 1 As py 15 -0.212895 1 As px + 12 -0.186642 1 As px + + Vector 21 Occ=0.000000D+00 E= 1.865459D-01 + MO Center= -9.9D-14, 2.2D-14, -1.1D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.244057 1 As px 12 1.090648 1 As px + 9 -0.299000 1 As px 16 -0.281282 1 As py + 13 -0.246596 1 As py + + Vector 22 Occ=0.000000D+00 E= 1.865459D-01 + MO Center= -2.6D-14, -1.4D-13, -3.8D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.216144 1 As py 13 1.066178 1 As py + 17 0.337631 1 As pz 14 0.295997 1 As pz + 10 -0.292292 1 As py 15 0.235168 1 As px + 12 0.206169 1 As px + + Vector 23 Occ=0.000000D+00 E= 3.718841D-01 + MO Center= 3.6D-16, 1.9D-17, 1.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.526668 1 As dxy 28 0.711896 1 As dyz + 19 -0.372348 1 As dxy 29 -0.290654 1 As dzz + 26 0.192592 1 As dxz 22 -0.173628 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 3.718841D-01 + MO Center= 6.8D-17, -7.4D-17, -1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.978587 1 As dzz 27 -0.503065 1 As dyy + 24 -0.475522 1 As dxx 25 0.464160 1 As dxy + 23 -0.238673 1 As dzz 28 0.195558 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 3.718841D-01 + MO Center= -3.9D-17, 3.0D-16, 3.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.885846 1 As dxx 27 -0.870927 1 As dyy + 18 -0.216054 1 As dxx 21 0.212415 1 As dyy + 28 -0.188810 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.718841D-01 + MO Center= 9.4D-17, -2.0D-17, 1.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.756311 1 As dxz 20 -0.428356 1 As dxz + 25 -0.204407 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.718841D-01 + MO Center= 4.3D-17, -4.6D-16, 7.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.595983 1 As dyz 25 -0.731804 1 As dxy + 22 -0.389253 1 As dyz 19 0.178484 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.186658D+00 + MO Center= -9.9D-17, -1.6D-16, -1.4D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.424127 1 As s 24 -1.817782 1 As dxx + 27 -1.817782 1 As dyy 29 -1.817782 1 As dzz + 4 0.788614 1 As s 3 -0.619411 1 As s + 2 0.181672 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.832428D+01 + MO Center= -2.4D-17, 4.2D-18, 1.4D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.751904 1 As pz 6 -0.637831 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.162587D+00 + MO Center= -6.5D-17, 8.6D-17, -9.2D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.148161 1 As s 2 -0.486770 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.186295D+00 + MO Center= 9.9D-17, 5.2D-17, -6.4D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.017970 1 As px 6 0.406846 1 As px + 10 0.324059 1 As py 11 -0.187938 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.186295D+00 + MO Center= -9.0D-17, -1.8D-16, -1.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.832656 1 As pz 10 -0.603123 1 As py + 9 0.345723 1 As px 8 0.332783 1 As pz + 7 -0.241047 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.186295D+00 + MO Center= 1.1D-16, 1.3D-16, -1.5D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.841324 1 As py 11 0.669299 1 As pz + 7 0.336247 1 As py 8 0.267495 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.715268D+00 + MO Center= 7.7D-17, -2.7D-17, -5.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.901490 1 As dxx 20 -0.661717 1 As dxz + 21 -0.570150 1 As dyy 23 -0.331340 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.715268D+00 + MO Center= 6.8D-17, 9.3D-18, 7.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.484721 1 As dxz 21 -0.408288 1 As dyy + 19 -0.366984 1 As dxy 18 0.345401 1 As dxx + 22 -0.194838 1 As dyz + + Vector 12 Occ=1.000000D+00 E=-1.715268D+00 + MO Center= 1.9D-17, -6.4D-17, 5.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.506607 1 As dyz 19 0.710760 1 As dxy + 20 0.394314 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.715268D+00 + MO Center= -1.2D-16, 3.7D-17, 3.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.343667 1 As dxy 22 -0.552477 1 As dyz + 23 0.507548 1 As dzz 21 -0.385808 1 As dyy + + Vector 14 Occ=1.000000D+00 E=-1.715268D+00 + MO Center= -2.9D-18, -2.0D-17, -7.4D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.778205 1 As dzz 19 -0.701082 1 As dxy + 21 -0.584759 1 As dyy 22 0.583118 1 As dyz + 20 -0.394295 1 As dxz 18 -0.193446 1 As dxx + + Vector 15 Occ=1.000000D+00 E=-4.987551D-01 + MO Center= 6.4D-16, -1.3D-16, 2.0D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.636449 1 As s 5 0.483204 1 As s + 3 -0.430090 1 As s + + Vector 16 Occ=0.000000D+00 E=-9.895473D-02 + MO Center= -4.3D-16, -1.9D-16, -8.2D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.718466 1 As pz 17 -0.416373 1 As pz + 11 -0.294221 1 As pz + + Vector 17 Occ=0.000000D+00 E=-9.895473D-02 + MO Center= 1.4D-16, -5.4D-16, -1.4D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.691073 1 As px 15 -0.400497 1 As px + 9 -0.283003 1 As px 13 -0.196500 1 As py + + Vector 18 Occ=0.000000D+00 E=-9.895473D-02 + MO Center= -9.0D-16, -6.0D-16, -1.2D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.693057 1 As py 16 -0.401647 1 As py + 10 -0.283816 1 As py 12 0.197039 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.314768D-01 + MO Center= 7.9D-15, 1.4D-14, 6.5D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.134599 1 As s 4 -1.738747 1 As s + 24 -0.600703 1 As dxx 27 -0.600703 1 As dyy + 29 -0.600703 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.419698D-01 + MO Center= -5.4D-16, 2.3D-15, -6.4D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.249772 1 As pz 14 1.196551 1 As pz + 11 -0.336856 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.419698D-01 + MO Center= -7.1D-15, 4.6D-16, 3.2D-17, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.247957 1 As px 12 1.194813 1 As px + 9 -0.336367 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.419698D-01 + MO Center= -1.0D-15, -1.6D-14, -5.8D-16, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.247248 1 As py 13 1.194134 1 As py + 10 -0.336176 1 As py + + Vector 23 Occ=0.000000D+00 E= 4.680953D-01 + MO Center= 1.4D-15, 5.0D-16, 2.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.654181 1 As dxz 25 0.458274 1 As dxy + 28 0.417662 1 As dyz 20 -0.392120 1 As dxz + + Vector 24 Occ=0.000000D+00 E= 4.680953D-01 + MO Center= 1.0D-16, -6.5D-17, -3.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.847602 1 As dzz 24 0.841067 1 As dxx + 28 -0.514872 1 As dyz 23 0.200922 1 As dzz + 18 -0.199373 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 4.680953D-01 + MO Center= -4.3D-16, 1.9D-16, -7.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.349975 1 As dyz 25 0.850523 1 As dxy + 26 -0.579918 1 As dxz 22 -0.320008 1 As dyz + 29 -0.279675 1 As dzz 19 -0.201615 1 As dxy + 27 0.196524 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 4.680953D-01 + MO Center= 3.6D-16, 4.8D-16, -3.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.795845 1 As dyy 25 0.772186 1 As dxy + 28 -0.741618 1 As dyz 24 -0.541062 1 As dxx + 29 -0.254783 1 As dzz 21 -0.188653 1 As dyy + 19 -0.183045 1 As dxy 22 0.175799 1 As dyz + + Vector 27 Occ=0.000000D+00 E= 4.680953D-01 + MO Center= -3.9D-16, 1.8D-16, 3.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.260090 1 As dxy 27 -0.608247 1 As dyy + 28 -0.563623 1 As dyz 29 0.425794 1 As dzz + 19 -0.298701 1 As dxy 26 -0.234579 1 As dxz + 24 0.182454 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.236617D+00 + MO Center= 1.6D-17, -2.4D-16, -1.8D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.407997 1 As s 24 -1.816392 1 As dxx + 27 -1.816392 1 As dyy 29 -1.816392 1 As dzz + 4 0.783554 1 As s 3 -0.611427 1 As s + 2 0.179927 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 8 7 9 10 + overlap 1.000 1.000 0.885 0.855 0.967 1.000 0.813 0.792 0.973 0.910 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 14 13 13 15 18 17 16 19 20 + overlap 0.802 0.653 0.618 0.698 1.000 0.826 0.921 0.807 1.000 0.960 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 25 24 26 23 26 28 29 + overlap 0.976 0.961 0.764 0.804 0.685 0.896 0.648 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 5.00E-4 1.00E-3 2.86E-4 2.91E-4 2.94E-4 4.90E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.20E-2 6.45E-2 6.60E-2 6.81E-2 6.81E-2 6.81E-2 6.81E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.52 0.53 0.53 0.54 0.54 0.54 9.04E-2 0.0 0.0 0.0 +dft:xcrho 42 63 96 0.10 0.10 0.11 0.11 0.11 0.11 1.15E-3 0.0 0.0 0.0 +dft:tabcd 42 63 96 0.15 0.15 0.15 0.15 0.16 0.16 1.70E-3 0.0 0.0 0.0 +dft:ebf 42 63 96 4.30E-2 4.62E-2 5.00E-2 4.46E-2 4.62E-2 4.79E-2 4.99E-4 0.0 0.0 0.0 +dft:excf 42 63 96 4.30E-2 4.62E-2 4.80E-2 4.50E-2 4.58E-2 4.64E-2 4.83E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.25E-3 2.00E-3 1.77E-3 1.77E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.63E-5 4.85E-5 5.13E-5 8.54E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.46E-3 1.46E-3 1.46E-3 1.22E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 6.00E-3 6.00E-3 4.81E-3 4.81E-3 4.81E-3 8.02E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.52 0.53 0.53 0.54 0.54 0.54 9.06E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.75E-3 6.00E-3 3.69E-3 3.79E-3 3.82E-3 4.20E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 7.00E-3 1.00E-2 9.98E-3 9.98E-3 9.98E-3 9.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.61 0.62 0.62 0.64 0.64 0.64 0.64 0.0 0.0 0.0 +dft:total 1 1 1 0.62 0.63 0.64 0.66 0.66 0.66 0.66 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 0.6s wall: 0.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F T T T 0.000000 1.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA Method XC Functional + SOGGA gradient correction 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 88.1 + Time prior to 1st pass: 88.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2233.2094723893 -2.23D+03 2.00D-02 1.57D-01 88.2 + 7.15D-03 1.42D-01 + d= 0,ls=0.0,diis 2 -2233.2298753003 -2.04D-02 7.86D-03 3.55D-03 88.3 + 4.11D-03 1.45D-03 + d= 0,ls=0.0,diis 3 -2233.2319575936 -2.08D-03 2.39D-03 1.35D-03 88.4 + 1.20D-03 8.30D-04 + d= 0,ls=0.0,diis 4 -2233.2326962421 -7.39D-04 1.38D-04 3.49D-06 88.5 + 8.21D-05 3.15D-06 + d= 0,ls=0.0,diis 5 -2233.2326981898 -1.95D-06 2.43D-06 1.07D-09 88.6 + 2.88D-06 6.61D-10 + d= 0,ls=0.0,diis 6 -2233.2326981906 -8.64D-10 4.39D-08 3.70D-13 88.7 + 1.65D-08 1.14D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2233.232698190634 + One electron energy = -3110.967795028587 + Coulomb energy = 958.444791677815 + Exchange-Corr. energy = -80.709694839862 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000010588 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.764785D+01 + MO Center= -5.1D-17, -3.0D-17, -2.0D-16, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.971531 1 As pz 6 0.177888 1 As px + + Vector 6 Occ=1.000000D+00 E=-6.787327D+00 + MO Center= 9.4D-17, -1.5D-16, 1.0D-14, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.132463 1 As s 2 -0.488141 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.896271D+00 + MO Center= -2.9D-15, -3.7D-16, 2.4D-15, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.004305 1 As px 6 0.401644 1 As px + 11 0.387682 1 As pz 8 0.155043 1 As pz + + Vector 8 Occ=1.000000D+00 E=-4.896271D+00 + MO Center= 1.6D-15, -3.6D-15, 4.3D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.775294 1 As py 11 0.670128 1 As pz + 9 -0.350679 1 As px 7 0.310058 1 As py + 8 0.267999 1 As pz + + Vector 9 Occ=1.000000D+00 E=-4.896271D+00 + MO Center= 1.2D-15, 4.0D-15, -4.8D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 -0.757469 1 As pz 10 0.746891 1 As py + 8 -0.302929 1 As pz 7 0.298698 1 As py + 9 0.203772 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.556842D+00 + MO Center= 3.3D-17, 1.1D-16, -5.8D-18, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.879537 1 As dyy 18 0.832202 1 As dxx + + Vector 11 Occ=1.000000D+00 E=-1.556842D+00 + MO Center= 6.3D-16, 6.5D-16, -1.4D-15, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.919670 1 As dxz 22 0.917262 1 As dyz + 19 -0.772732 1 As dxy 23 -0.466955 1 As dzz + 18 0.242827 1 As dxx 21 0.224128 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.556842D+00 + MO Center= -6.0D-16, 5.3D-16, -1.7D-15, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.096363 1 As dxz 23 0.607549 1 As dzz + 22 -0.603257 1 As dyz 19 -0.513645 1 As dxy + 18 -0.324150 1 As dxx 21 -0.283399 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-1.556842D+00 + MO Center= -5.6D-16, -4.7D-16, -5.0D-16, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.383626 1 As dxy 20 0.755559 1 As dxz + 22 0.626128 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.556842D+00 + MO Center= 4.6D-16, -6.0D-16, -1.7D-15, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.157915 1 As dyz 23 0.608074 1 As dzz + 20 -0.565542 1 As dxz 19 -0.402915 1 As dxy + 18 -0.344541 1 As dxx 21 -0.263532 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-5.418726D-01 + MO Center= 2.8D-16, -3.9D-16, 2.5D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.649541 1 As s 3 -0.418736 1 As s + 5 0.420460 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.162276D-01 + MO Center= -5.7D-14, -3.1D-14, 7.0D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.684860 1 As px 13 0.382530 1 As py + 9 -0.271411 1 As px 14 0.261590 1 As pz + 15 -0.249738 1 As px 10 -0.151597 1 As py + + Vector 17 Occ=1.000000D+00 E=-2.162276D-01 + MO Center= 4.9D-14, 4.1D-14, -9.9D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.782784 1 As pz 11 -0.310219 1 As pz + 17 -0.285447 1 As pz 12 -0.201627 1 As px + 13 -0.174318 1 As py + + Vector 18 Occ=1.000000D+00 E=-2.162276D-01 + MO Center= 7.6D-15, -1.1D-14, 9.0D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.712092 1 As py 12 -0.417258 1 As px + 10 -0.282204 1 As py 16 -0.259669 1 As py + 9 0.165361 1 As px 15 0.152156 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.541741D-01 + MO Center= 7.9D-14, -6.3D-14, 1.3D-11, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.062580 1 As s 4 -1.752203 1 As s + 24 -0.559735 1 As dxx 27 -0.559735 1 As dyy + 29 -0.559735 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.607225D-01 + MO Center= -1.8D-12, -1.9D-12, -5.7D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.925067 1 As py 15 0.848417 1 As px + 13 0.811894 1 As py 12 0.744622 1 As px + 17 0.268086 1 As pz 14 0.235288 1 As pz + 10 -0.224180 1 As py 9 -0.205604 1 As px + + Vector 21 Occ=0.000000D+00 E= 1.607225D-01 + MO Center= 6.0D-13, -5.4D-13, -6.6D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.956643 1 As px 16 -0.850796 1 As py + 12 0.839607 1 As px 13 -0.746709 1 As py + 9 -0.231831 1 As px 10 0.206181 1 As py + + Vector 22 Occ=0.000000D+00 E= 1.607225D-01 + MO Center= 1.1D-12, 2.5D-12, -1.2D-11, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.251858 1 As pz 14 1.098706 1 As pz + 11 -0.303374 1 As pz 16 -0.260438 1 As py + 13 -0.228576 1 As py + + Vector 23 Occ=0.000000D+00 E= 3.309429D-01 + MO Center= 1.8D-15, -1.7D-15, -7.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.975320 1 As dxx 27 -0.725736 1 As dyy + 29 -0.249585 1 As dzz 18 -0.242967 1 As dxx + 25 -0.196491 1 As dxy 21 0.180791 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 3.309429D-01 + MO Center= -2.0D-14, -1.5D-15, -1.0D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.935078 1 As dzz 27 -0.687437 1 As dyy + 26 0.534705 1 As dxz 24 -0.247641 1 As dxx + 23 -0.232942 1 As dzz 21 0.171251 1 As dyy + 28 0.155768 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 3.309429D-01 + MO Center= -3.8D-15, -2.6D-14, -6.8D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.346540 1 As dxz 25 0.852086 1 As dxy + 28 0.570519 1 As dyz 20 -0.335443 1 As dxz + 29 -0.294553 1 As dzz 19 -0.212267 1 As dxy + 24 0.167944 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 3.309429D-01 + MO Center= 2.1D-14, 3.1D-14, -2.1D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.536832 1 As dxy 26 -0.751194 1 As dxz + 19 -0.382848 1 As dxy 28 -0.332629 1 As dyz + 20 0.187133 1 As dxz 27 -0.163227 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 3.309429D-01 + MO Center= 3.1D-16, -2.2D-15, -8.6D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.632838 1 As dyz 26 -0.675170 1 As dxz + 22 -0.406764 1 As dyz 20 0.168195 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.117237D+00 + MO Center= -7.0D-17, -5.8D-18, -1.1D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.476853 1 As s 24 -1.826664 1 As dxx + 27 -1.826664 1 As dyy 29 -1.826664 1 As dzz + 4 0.746781 1 As s 3 -0.635030 1 As s + 2 0.179144 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.764370D+01 + MO Center= 5.9D-17, 2.1D-17, -2.1D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.944358 1 As px 7 0.279762 1 As py + + Vector 6 Occ=1.000000D+00 E=-6.781573D+00 + MO Center= -3.9D-17, -3.7D-18, 1.0D-14, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.132565 1 As s 2 -0.488346 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.889604D+00 + MO Center= 3.5D-15, -1.2D-15, -2.6D-15, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.912604 1 As pz 9 -0.556396 1 As px + 8 0.364925 1 As pz 6 -0.222487 1 As px + 10 0.179060 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.889604D+00 + MO Center= -3.4D-15, 1.6D-15, 1.1D-15, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.828032 1 As px 11 0.581116 1 As pz + 10 -0.388781 1 As py 6 0.331107 1 As px + 8 0.232372 1 As pz 7 -0.155463 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.889604D+00 + MO Center= -2.0D-16, -4.5D-16, 3.5D-15, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.995626 1 As py 9 0.423404 1 As px + 7 0.398123 1 As py 6 0.169307 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.546108D+00 + MO Center= -1.1D-16, -3.6D-17, -1.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.921566 1 As dyy 18 -0.767626 1 As dxx + 23 -0.153940 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.546108D+00 + MO Center= 2.7D-16, -1.2D-17, -1.9D-15, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.491391 1 As dxz 23 -0.484585 1 As dzz + 18 0.305340 1 As dxx 21 0.179244 1 As dyy + + Vector 12 Occ=1.000000D+00 E=-1.546108D+00 + MO Center= -3.0D-16, -5.0D-16, -2.0D-15, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.962714 1 As dyz 23 0.712438 1 As dzz + 20 0.686163 1 As dxz 18 -0.414499 1 As dxx + 21 -0.297938 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-1.546108D+00 + MO Center= 3.6D-17, 5.8D-16, -1.7D-15, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.415242 1 As dyz 20 -0.488128 1 As dxz + 23 -0.463404 1 As dzz 18 0.352285 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-1.546108D+00 + MO Center= -8.4D-17, -1.4D-17, -5.5D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.708471 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-4.542663D-01 + MO Center= 9.9D-17, -9.1D-16, 3.2D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.655418 1 As s 5 0.481051 1 As s + 3 -0.438874 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.275331D-01 + MO Center= -7.0D-16, -3.3D-16, -1.3D-13, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.782790 1 As pz 17 -0.350886 1 As pz + 11 -0.314218 1 As pz + + Vector 17 Occ=0.000000D+00 E=-1.275331D-01 + MO Center= 3.3D-16, 1.5D-15, 1.2D-13, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.782480 1 As px 15 -0.350747 1 As px + 9 -0.314094 1 As px + + Vector 18 Occ=0.000000D+00 E=-1.275331D-01 + MO Center= -2.5D-15, 9.5D-16, 1.2D-13, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.782483 1 As py 16 -0.350748 1 As py + 10 -0.314095 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.121880D-01 + MO Center= -1.7D-13, -8.0D-14, 3.6D-11, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.094347 1 As s 4 -1.742540 1 As s + 24 -0.577440 1 As dxx 27 -0.577440 1 As dyy + 29 -0.577440 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.145716D-01 + MO Center= -3.2D-14, -2.0D-15, -3.6D-11, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.270918 1 As pz 14 1.157592 1 As pz + 11 -0.322573 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.145716D-01 + MO Center= 2.0D-13, 3.1D-16, -5.6D-15, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.270917 1 As px 12 1.157591 1 As px + 9 -0.322573 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.145716D-01 + MO Center= -1.9D-16, 8.2D-14, -5.3D-15, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.270918 1 As py 13 1.157591 1 As py + 10 -0.322573 1 As py + + Vector 23 Occ=0.000000D+00 E= 4.306343D-01 + MO Center= 1.8D-14, 3.6D-14, -3.4D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.880380 1 As dxx 25 -0.693008 1 As dxy + 28 0.551944 1 As dyz 27 -0.502250 1 As dyy + 29 -0.378130 1 As dzz 18 -0.213426 1 As dxx + 19 0.168003 1 As dxy + + Vector 24 Occ=0.000000D+00 E= 4.306343D-01 + MO Center= 6.5D-15, -2.5D-14, -8.4D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.166103 1 As dyz 27 0.735028 1 As dyy + 29 -0.464957 1 As dzz 25 -0.305392 1 As dxy + 22 -0.282693 1 As dyz 24 -0.270071 1 As dxx + 21 -0.178189 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 4.306343D-01 + MO Center= 9.1D-15, -5.9D-16, -6.0D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.358432 1 As dxy 29 -0.625397 1 As dzz + 24 0.433578 1 As dxx 19 -0.329318 1 As dxy + 28 -0.196411 1 As dyz 27 0.191819 1 As dyy + 23 0.151612 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 4.306343D-01 + MO Center= -7.5D-15, -1.3D-14, -1.1D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.724800 1 As dxz 20 -0.418135 1 As dxz + 28 0.323615 1 As dyz 25 0.209009 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.306343D-01 + MO Center= -2.2D-14, 1.4D-15, -9.5D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.149218 1 As dyz 25 0.816027 1 As dxy + 29 0.540425 1 As dzz 27 -0.460217 1 As dyy + 26 -0.348222 1 As dxz 22 -0.278600 1 As dyz + 19 -0.197825 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.183076D+00 + MO Center= -5.2D-17, -2.0D-16, 1.7D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.442014 1 As s 24 -1.821407 1 As dxx + 27 -1.821407 1 As dyy 29 -1.821407 1 As dzz + 4 0.750328 1 As s 3 -0.628452 1 As s + 2 0.177575 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 8 7 9 10 + overlap 1.000 1.000 0.742 0.741 0.983 1.000 0.861 0.806 0.666 0.989 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 14 12 15 17 16 18 19 22 + overlap 0.687 0.749 0.761 0.675 1.000 0.839 0.945 0.874 1.000 0.719 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 20 23 25 26 25 27 28 29 + overlap 0.744 0.975 0.885 0.556 0.853 0.652 0.698 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 2.90E-4 2.91E-4 2.93E-4 4.88E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.60E-2 6.80E-2 6.75E-2 6.75E-2 6.75E-2 6.75E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.51 0.53 0.54 0.54 0.54 0.54 8.96E-2 0.0 0.0 0.0 +dft:xcrho 42 63 102 0.10 0.11 0.11 0.11 0.11 0.11 1.10E-3 0.0 0.0 0.0 +dft:tabcd 42 63 102 0.14 0.15 0.15 0.15 0.15 0.16 1.54E-3 0.0 0.0 0.0 +dft:ebf 42 63 102 4.30E-2 4.50E-2 4.70E-2 4.46E-2 4.65E-2 4.80E-2 4.70E-4 0.0 0.0 0.0 +dft:excf 42 63 102 4.50E-2 4.72E-2 4.80E-2 4.55E-2 4.63E-2 4.69E-2 4.59E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 7.50E-4 1.00E-3 1.76E-3 1.76E-3 1.77E-3 1.36E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.39E-5 4.56E-5 4.86E-5 8.11E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.45E-3 1.45E-3 1.46E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.75E-3 3.00E-3 4.79E-3 4.79E-3 4.80E-3 8.00E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.51 0.53 0.54 0.54 0.54 0.54 8.97E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.00E-3 3.00E-3 3.66E-3 3.76E-3 3.80E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.50E-3 9.00E-3 9.77E-3 9.79E-3 9.80E-3 9.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.59 0.61 0.62 0.63 0.63 0.63 0.63 0.0 0.0 0.0 +dft:total 1 1 1 0.61 0.62 0.63 0.64 0.64 0.64 0.64 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 0.6s wall: 0.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 T T T T T 1.000000 1.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA11 Method XC Functional + SOGGA11 gradient correction 1.000 + SOGGA11 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 88.8 + Time prior to 1st pass: 88.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.3639600209 -2.24D+03 1.78D-02 9.64D-02 88.9 + 4.83D-03 8.13D-02 + d= 0,ls=0.0,diis 2 -2235.3760262345 -1.21D-02 8.62D-03 4.15D-03 89.0 + 3.14D-03 1.01D-03 + d= 0,ls=0.0,diis 3 -2235.3777136405 -1.69D-03 3.08D-03 1.96D-03 89.1 + 1.10D-03 1.24D-03 + d= 0,ls=0.0,diis 4 -2235.3788110747 -1.10D-03 1.98D-04 6.37D-06 89.1 + 7.89D-04 5.12D-05 + d= 0,ls=0.0,diis 5 -2235.3788328902 -2.18D-05 1.41D-04 1.27D-06 89.2 + 2.42D-03 3.36D-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -2235.3788706969 -3.78D-05 5.14D-05 3.30D-07 89.3 + 1.35D-03 1.41D-05 + d= 0,ls=0.0,diis 7 -2235.3788777811 -7.08D-06 5.83D-05 1.42D-07 89.4 + 1.20D-04 5.41D-06 + d= 0,ls=0.0,diis 8 -2235.3788782937 -5.13D-07 4.65D-05 2.30D-07 89.5 + 7.03D-05 5.57D-07 + d= 0,ls=0.0,diis 9 -2235.3788785083 -2.15D-07 1.67D-05 5.59D-08 89.6 + 4.31D-05 2.33D-07 + d= 0,ls=0.0,diis 10 -2235.3788785956 -8.73D-08 1.32D-06 2.33D-10 89.7 + 9.85D-05 1.49D-07 + d= 0,ls=0.0,diis 11 -2235.3788786833 -8.77D-08 5.85D-06 1.53D-09 89.8 + 1.30D-04 8.70D-08 + d= 0,ls=0.0,diis 12 -2235.3788787288 -4.54D-08 2.58D-07 5.97D-12 89.8 + 7.39D-07 7.58D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.378878728781 + One electron energy = -3110.439459819105 + Coulomb energy = 957.908518756219 + Exchange-Corr. energy = -82.847937665895 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000012192 + + Total iterative time = 1.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.773842D+01 + MO Center= -6.5D-17, -3.1D-17, -4.7D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.749656 1 As px 8 0.626273 1 As pz + 7 0.180559 1 As py + + Vector 6 Occ=1.000000D+00 E=-6.841411D+00 + MO Center= -1.5D-16, 1.9D-16, -2.9D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.139496 1 As s 2 -0.487607 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.944063D+00 + MO Center= -4.6D-17, -5.6D-17, -2.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.967871 1 As pz 10 0.463851 1 As py + 8 0.386043 1 As pz 7 0.185011 1 As py + 9 -0.156043 1 As px + + Vector 8 Occ=1.000000D+00 E=-4.944063D+00 + MO Center= 4.1D-16, -1.5D-16, 1.7D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.052733 1 As px 6 0.419891 1 As px + 10 0.256608 1 As py + + Vector 9 Occ=1.000000D+00 E=-4.944063D+00 + MO Center= 1.8D-16, -4.9D-17, -5.4D-18, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.946190 1 As py 11 -0.487157 1 As pz + 7 0.377396 1 As py 9 -0.209005 1 As px + 8 -0.194306 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.570094D+00 + MO Center= -1.0D-16, -7.5D-17, 4.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.987044 1 As dxx 23 -0.525643 1 As dzz + 21 -0.461401 1 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.570094D+00 + MO Center= -1.4D-17, 6.1D-17, -1.3D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.659063 1 As dyz 19 -0.322330 1 As dxy + 20 -0.272684 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.570094D+00 + MO Center= -4.2D-17, 3.2D-17, -4.9D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.770037 1 As dyy 23 -0.752154 1 As dzz + 19 0.741527 1 As dxy 20 -0.250104 1 As dxz + + Vector 13 Occ=1.000000D+00 E=-1.570094D+00 + MO Center= -1.5D-16, 6.8D-17, 7.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.424201 1 As dxy 20 -0.499595 1 As dxz + 21 -0.417963 1 As dyy 23 0.370910 1 As dzz + 22 0.192313 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.570094D+00 + MO Center= 5.6D-17, -2.3D-17, -9.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.599024 1 As dxz 19 0.504812 1 As dxy + 22 0.362529 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-5.380833D-01 + MO Center= -7.4D-16, -1.3D-16, -2.6D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.642107 1 As s 3 -0.390089 1 As s + 5 0.385690 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.180546D-01 + MO Center= 1.1D-15, 1.3D-16, -1.4D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.696919 1 As px 13 -0.385740 1 As py + 15 -0.279246 1 As px 9 -0.275914 1 As px + 16 0.154561 1 As py 10 0.152716 1 As py + + Vector 17 Occ=1.000000D+00 E=-2.180546D-01 + MO Center= 3.9D-17, 1.6D-15, 3.9D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.785107 1 As pz 17 -0.314581 1 As pz + 11 -0.310828 1 As pz 12 -0.180085 1 As px + + Vector 18 Occ=1.000000D+00 E=-2.180546D-01 + MO Center= -5.6D-16, 5.1D-16, -4.7D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.707127 1 As py 12 0.365861 1 As px + 16 -0.283336 1 As py 10 -0.279955 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.286452D-01 + MO Center= 1.8D-14, 3.9D-16, -1.6D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.272094 1 As px 12 1.135118 1 As px + 9 -0.312905 1 As px + + Vector 20 Occ=0.000000D+00 E= 1.286452D-01 + MO Center= -3.2D-15, 7.1D-15, -3.2D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.240350 1 As pz 14 1.106792 1 As pz + 11 -0.305096 1 As pz 16 -0.282606 1 As py + 13 -0.252175 1 As py + + Vector 21 Occ=0.000000D+00 E= 1.286452D-01 + MO Center= -5.0D-16, -2.8D-14, -5.8D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.246399 1 As py 13 1.112190 1 As py + 10 -0.306584 1 As py 17 0.282939 1 As pz + 14 0.252472 1 As pz + + Vector 22 Occ=0.000000D+00 E= 1.652144D-01 + MO Center= -1.3D-14, 2.0D-14, 4.1D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.155625 1 As s 4 -1.728738 1 As s + 24 -0.610147 1 As dxx 27 -0.610147 1 As dyy + 29 -0.610147 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 3.210439D-01 + MO Center= 1.7D-16, -1.4D-15, 6.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.699788 1 As dyz 22 -0.417754 1 As dyz + 26 -0.311507 1 As dxz 25 -0.225730 1 As dxy + 27 0.173160 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 3.210439D-01 + MO Center= -3.9D-16, 2.3D-16, -6.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.895159 1 As dzz 25 0.733448 1 As dxy + 24 -0.644486 1 As dxx 27 -0.250672 1 As dyy + 23 -0.220002 1 As dzz 19 -0.180258 1 As dxy + 28 0.166192 1 As dyz 18 0.158394 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 3.210439D-01 + MO Center= 1.3D-15, -2.8D-16, -1.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.256052 1 As dxy 27 0.661683 1 As dyy + 29 -0.477417 1 As dzz 26 0.386051 1 As dxz + 19 -0.308698 1 As dxy 24 -0.184266 1 As dxx + 21 -0.162621 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 3.210439D-01 + MO Center= -2.0D-15, -1.7D-15, 9.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959643 1 As dxy 26 -0.918442 1 As dxz + 24 0.616943 1 As dxx 27 -0.534444 1 As dyy + 19 -0.235850 1 As dxy 20 0.225724 1 As dxz + 18 -0.151625 1 As dxx + + Vector 27 Occ=0.000000D+00 E= 3.210439D-01 + MO Center= 1.0D-15, 1.6D-16, 1.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.426525 1 As dxz 27 -0.475671 1 As dyy + 24 0.450885 1 As dxx 28 0.438360 1 As dyz + 20 -0.350595 1 As dxz 25 0.200329 1 As dxy + + Vector 28 Occ=0.000000D+00 E= 1.099700D+00 + MO Center= -5.1D-16, 4.7D-16, -2.9D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.402446 1 As s 24 -1.813116 1 As dxx + 27 -1.813116 1 As dyy 29 -1.813116 1 As dzz + 4 0.807328 1 As s 3 -0.621137 1 As s + 2 0.185093 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.773479D+01 + MO Center= 4.9D-17, -7.8D-17, 2.7D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.791643 1 As py 6 -0.466979 1 As px + 8 -0.376885 1 As pz + + Vector 6 Occ=1.000000D+00 E=-6.832332D+00 + MO Center= -2.2D-16, 3.1D-16, -1.6D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.141416 1 As s 2 -0.487674 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.933947D+00 + MO Center= 5.2D-17, -1.6D-17, -3.9D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.969480 1 As px 6 0.386644 1 As px + 10 0.387354 1 As py 11 0.295581 1 As pz + 7 0.154483 1 As py + + Vector 8 Occ=1.000000D+00 E=-4.933947D+00 + MO Center= 1.6D-16, -7.9D-16, -6.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.997378 1 As py 7 0.397770 1 As py + 9 -0.308327 1 As px 11 -0.295761 1 As pz + + Vector 9 Occ=1.000000D+00 E=-4.933947D+00 + MO Center= -3.2D-17, 1.1D-16, -2.0D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.001230 1 As pz 8 0.399307 1 As pz + 9 -0.377287 1 As px 10 0.180270 1 As py + 6 -0.150468 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.557335D+00 + MO Center= -1.3D-16, -1.2D-18, -4.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.968506 1 As dxx 21 -0.557059 1 As dyy + 23 -0.411447 1 As dzz 19 0.318690 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-1.557335D+00 + MO Center= -1.3D-17, 1.2D-16, -1.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.357648 1 As dyz 20 0.546122 1 As dxz + 23 -0.439289 1 As dzz 21 0.423955 1 As dyy + 19 -0.250420 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.557335D+00 + MO Center= 4.3D-17, 2.2D-17, 1.4D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.934896 1 As dyz 23 0.735408 1 As dzz + 21 -0.574479 1 As dyy 19 0.531528 1 As dxy + 18 -0.160929 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-1.557335D+00 + MO Center= 4.4D-17, -1.1D-17, 4.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.110193 1 As dxy 20 -1.100188 1 As dxz + 21 0.373137 1 As dyy 23 -0.278092 1 As dzz + 22 0.236478 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.557335D+00 + MO Center= 9.8D-17, -1.8D-16, -2.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.200543 1 As dxz 19 1.127271 1 As dxy + 22 -0.404601 1 As dyz 21 0.155060 1 As dyy + + Vector 15 Occ=1.000000D+00 E=-4.740467D-01 + MO Center= -2.5D-16, -7.6D-17, -3.3D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.607352 1 As s 5 0.583641 1 As s + 3 -0.419215 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.612520D-01 + MO Center= 1.7D-16, -2.7D-16, 4.7D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.735053 1 As pz 17 -0.384996 1 As pz + 11 -0.297299 1 As pz + + Vector 17 Occ=0.000000D+00 E=-1.612520D-01 + MO Center= 2.3D-16, 9.0D-17, -1.3D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.657063 1 As py 16 -0.344147 1 As py + 12 0.329809 1 As px 10 -0.265755 1 As py + 15 -0.172743 1 As px + + Vector 18 Occ=0.000000D+00 E=-1.612520D-01 + MO Center= 1.8D-15, -3.4D-16, -1.3D-15, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.667669 1 As px 15 -0.349703 1 As px + 13 -0.332399 1 As py 9 -0.270045 1 As px + 16 0.174100 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.385803D-01 + MO Center= -5.4D-15, 2.4D-15, -7.3D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.982399 1 As s 4 -1.808757 1 As s + 24 -0.522514 1 As dxx 27 -0.522514 1 As dyy + 29 -0.522514 1 As dzz 3 -0.163298 1 As s + 2 -0.153185 1 As s + + Vector 20 Occ=0.000000D+00 E= 2.123404D-01 + MO Center= 6.8D-15, 1.4D-15, 3.6D-15, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.089917 1 As px 12 1.022758 1 As px + 17 0.592464 1 As pz 14 0.555957 1 As pz + 9 -0.285733 1 As px 16 0.216227 1 As py + 13 0.202903 1 As py 11 -0.155321 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.123404D-01 + MO Center= -1.9D-15, 1.5D-15, 3.1D-15, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.981621 1 As pz 14 0.921135 1 As pz + 15 -0.628212 1 As px 12 -0.589502 1 As px + 16 0.476925 1 As py 13 0.447537 1 As py + 11 -0.257342 1 As pz 9 0.164692 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.123404D-01 + MO Center= -1.8D-16, -4.3D-15, 1.9D-15, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.145197 1 As py 13 1.074631 1 As py + 17 -0.520667 1 As pz 14 -0.488584 1 As pz + 10 -0.300225 1 As py + + Vector 23 Occ=0.000000D+00 E= 4.124719D-01 + MO Center= 2.7D-16, -4.4D-17, 5.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.833042 1 As dxz 28 -0.726586 1 As dyz + 29 -0.679605 1 As dzz 24 0.592735 1 As dxx + 25 -0.515022 1 As dxy 20 -0.201331 1 As dxz + 22 0.175603 1 As dyz 23 0.164248 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 4.124719D-01 + MO Center= 1.8D-17, -6.0D-16, 5.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.994094 1 As dxy 29 -0.696602 1 As dzz + 27 0.631067 1 As dyy 28 0.535085 1 As dyz + 26 -0.280171 1 As dxz 19 -0.240254 1 As dxy + 23 0.168356 1 As dzz 21 -0.152517 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 4.124719D-01 + MO Center= 5.3D-16, -9.2D-18, 1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.172656 1 As dxz 28 0.970504 1 As dyz + 25 0.533407 1 As dxy 27 -0.416104 1 As dyy + 20 -0.283410 1 As dxz 24 0.251845 1 As dxx + 22 -0.234553 1 As dyz 29 0.164259 1 As dzz + + Vector 26 Occ=0.000000D+00 E= 4.124719D-01 + MO Center= -1.1D-15, -1.4D-16, 5.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.953115 1 As dxz 24 -0.785603 1 As dxx + 27 0.664199 1 As dyy 25 -0.262674 1 As dxy + 20 -0.230351 1 As dxz 18 0.189866 1 As dxx + 21 -0.160525 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 4.124719D-01 + MO Center= -1.1D-16, 7.2D-16, 1.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.233544 1 As dxy 28 -1.169379 1 As dyz + 19 -0.298125 1 As dxy 22 0.282617 1 As dyz + 26 0.269473 1 As dxz 29 0.232459 1 As dzz + 27 -0.150930 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.305657D+00 + MO Center= 4.0D-17, -1.4D-17, -9.9D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.495663 1 As s 24 -1.822058 1 As dxx + 27 -1.822058 1 As dyy 29 -1.822058 1 As dzz + 3 -0.697818 1 As s 4 0.682863 1 As s + 2 0.165052 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 9 7 8 10 + overlap 1.000 1.000 0.710 0.702 0.874 1.000 0.945 0.963 0.979 0.965 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 12 14 15 18 16 17 20 21 + overlap 0.735 0.720 0.660 0.792 0.999 0.987 0.933 0.942 0.817 0.624 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 27 23 24 26 25 28 29 + overlap 0.795 0.999 0.774 0.792 0.843 0.907 0.907 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7520 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 12 12 12 2.00E-3 2.00E-3 2.00E-3 5.84E-4 5.88E-4 5.92E-4 4.93E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.00E-2 6.45E-2 6.80E-2 6.78E-2 6.79E-2 6.79E-2 6.79E-2 0.0 0.0 0.0 +dft: xc 12 12 12 1.0 1.0 1.0 1.0 1.0 1.0 8.72E-2 0.0 0.0 0.0 +dft:xcrho 84 126 192 0.21 0.22 0.22 0.22 0.22 0.23 1.18E-3 0.0 0.0 0.0 +dft:tabcd 84 126 192 0.30 0.30 0.31 0.30 0.31 0.32 1.65E-3 0.0 0.0 0.0 +dft:ebf 84 126 192 8.60E-2 9.40E-2 0.10 8.91E-2 9.28E-2 9.71E-2 5.06E-4 0.0 0.0 0.0 +dft:excf 84 126 192 5.60E-2 6.00E-2 6.30E-2 5.94E-2 6.22E-2 6.53E-2 3.40E-4 0.0 0.0 0.0 +dft:diag 25 25 25 3.00E-3 3.75E-3 4.00E-3 3.45E-3 3.46E-3 3.46E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 12 12 12 0.0 0.0 0.0 9.11E-5 9.45E-5 1.02E-4 8.52E-6 0.0 0.0 0.0 +dft:bld12 24 24 24 0.0 7.50E-4 1.00E-3 2.89E-3 2.89E-3 2.90E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 12 12 12 7.00E-3 8.50E-3 9.00E-3 9.71E-3 9.72E-3 9.72E-3 8.10E-4 0.0 0.0 0.0 +dft:fockb 12 12 12 1.0 1.0 1.0 1.0 1.0 1.0 8.74E-2 0.0 0.0 0.0 +dft:dgemm 181 181 181 4.00E-3 4.75E-3 5.00E-3 7.31E-3 7.52E-3 7.67E-3 4.24E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 7.75E-3 9.00E-3 1.01E-2 1.01E-2 1.01E-2 1.01E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.2 1.2 1.2 1.2 0.0 0.0 0.0 +dft:total 1 1 1 1.1 1.1 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 7.98D+02 + with a timing overhead of 2.39D-04s + + + Task times cpu: 1.2s wall: 1.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.401500 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 T T T T T 1.000000 1.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA11-X Method XC Functional + Hartree-Fock (Exact) Exchange 0.402 + SOGGA11-X gradient correction 1.000 + SOGGA11-X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 89.9 + Time prior to 1st pass: 89.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.3317331862 -2.24D+03 1.60D-02 4.18D-02 90.0 + 3.87D-03 2.49D-02 + d= 0,ls=0.0,diis 2 -2235.3502732303 -1.85D-02 2.37D-03 1.54D-03 90.1 + 2.81D-03 1.58D-03 + d= 0,ls=0.0,diis 3 -2235.3511797140 -9.06D-04 7.36D-04 1.55D-04 90.2 + 4.89D-04 1.51D-04 + d= 0,ls=0.0,diis 4 -2235.3512533049 -7.36D-05 9.63D-05 1.03D-06 90.3 + 2.58D-04 2.50D-06 + d= 0,ls=0.0,diis 5 -2235.3512558015 -2.50D-06 1.17D-05 6.41D-09 90.4 + 4.22D-05 4.73D-08 + d= 0,ls=0.0,diis 6 -2235.3512558435 -4.20D-08 4.62D-07 7.92D-11 90.5 + 4.76D-07 1.48D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.351255843509 + One electron energy = -3111.643873428477 + Coulomb energy = 959.166548490068 + Exchange-Corr. energy = -82.873930905100 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000009992 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.873024D+01 + MO Center= -1.4D-18, 8.3D-18, -1.0D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.898346 1 As px 8 -0.402643 1 As pz + + Vector 6 Occ=1.000000D+00 E=-7.344263D+00 + MO Center= -8.3D-17, 1.7D-17, 1.2D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.147788 1 As s 2 -0.486650 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.347327D+00 + MO Center= 7.2D-17, -4.2D-17, -3.0D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.039815 1 As pz 8 0.415920 1 As pz + 10 0.281758 1 As py + + Vector 8 Occ=1.000000D+00 E=-5.347327D+00 + MO Center= -2.6D-17, 2.2D-17, -1.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.014163 1 As py 7 0.405659 1 As py + 11 -0.301966 1 As pz 9 -0.235181 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.347327D+00 + MO Center= -4.5D-17, 2.3D-17, 2.0D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.051328 1 As px 6 0.420525 1 As px + 10 0.259048 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.821481D+00 + MO Center= 3.8D-18, -5.4D-17, -1.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.607524 1 As dyz 19 -0.582562 1 As dxy + + Vector 11 Occ=1.000000D+00 E=-1.821481D+00 + MO Center= -2.9D-17, 6.6D-17, -2.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.883426 1 As dxx 20 -0.719475 1 As dxz + 21 -0.484143 1 As dyy 23 -0.399283 1 As dzz + 19 0.284313 1 As dxy + + Vector 12 Occ=1.000000D+00 E=-1.821481D+00 + MO Center= 4.1D-17, -2.6D-17, 5.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.018251 1 As dxz 19 -0.703377 1 As dxy + 21 -0.676986 1 As dyy 23 0.356004 1 As dzz + 18 0.320983 1 As dxx 22 -0.200259 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.821481D+00 + MO Center= -1.0D-17, 2.1D-17, 5.2D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.822399 1 As dzz 20 -0.659607 1 As dxz + 19 0.553982 1 As dxy 21 -0.536721 1 As dyy + 22 0.337365 1 As dyz 18 -0.285678 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-1.821481D+00 + MO Center= -1.3D-16, -1.3D-16, -1.3D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.313768 1 As dxy 20 0.978915 1 As dxz + 22 0.457114 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-6.656949D-01 + MO Center= -3.5D-16, 7.8D-16, -5.5D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.640480 1 As s 5 0.432951 1 As s + 3 -0.417528 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.844577D-01 + MO Center= 2.3D-16, 1.1D-16, -4.0D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.831461 1 As pz 11 -0.327030 1 As pz + 17 -0.291873 1 As pz + + Vector 17 Occ=1.000000D+00 E=-2.844577D-01 + MO Center= -7.2D-16, 4.4D-16, -6.8D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.816681 1 As py 10 -0.321217 1 As py + 16 -0.286684 1 As py 12 0.159863 1 As px + + Vector 18 Occ=1.000000D+00 E=-2.844577D-01 + MO Center= 5.0D-16, 2.0D-15, 8.7D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.818698 1 As px 9 -0.322010 1 As px + 15 -0.287393 1 As px 13 -0.157650 1 As py + + Vector 19 Occ=0.000000D+00 E= 2.043158D-01 + MO Center= -1.7D-12, -1.8D-13, -1.1D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.086809 1 As px 12 0.947658 1 As px + 17 0.676816 1 As pz 14 0.590159 1 As pz + 9 -0.259931 1 As px 11 -0.161873 1 As pz + + Vector 20 Occ=0.000000D+00 E= 2.043158D-01 + MO Center= 1.5D-12, 4.0D-12, -3.1D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.971415 1 As py 13 0.847039 1 As py + 17 -0.757110 1 As pz 14 -0.660173 1 As pz + 15 0.368354 1 As px 12 0.321191 1 As px + 10 -0.232332 1 As py 11 0.181077 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.043158D-01 + MO Center= -2.8D-12, 4.1D-12, 3.9D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.834017 1 As py 17 0.788196 1 As pz + 13 0.727233 1 As py 14 0.687278 1 As pz + 15 -0.579406 1 As px 12 -0.505221 1 As px + 10 -0.199471 1 As py 11 -0.188512 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.044035D-01 + MO Center= 3.0D-12, -7.9D-12, 3.2D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.113421 1 As s 4 -1.741619 1 As s + 24 -0.588001 1 As dxx 27 -0.588001 1 As dyy + 29 -0.588001 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.070601D-01 + MO Center= 1.2D-16, -1.2D-15, -3.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.371986 1 As dxy 29 -0.541685 1 As dzz + 24 0.530911 1 As dxx 19 -0.333618 1 As dxy + 28 0.269654 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 4.070601D-01 + MO Center= -1.7D-16, -3.8D-17, 5.6D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.092906 1 As dxy 29 0.644147 1 As dzz + 24 -0.631508 1 As dxx 26 -0.516432 1 As dxz + 19 -0.265755 1 As dxy 28 -0.198364 1 As dyz + 23 -0.156634 1 As dzz 18 0.153560 1 As dxx + + Vector 25 Occ=0.000000D+00 E= 4.070601D-01 + MO Center= 1.2D-15, -1.9D-16, -6.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.351993 1 As dyz 27 0.582244 1 As dyy + 24 -0.485236 1 As dxx 26 0.363861 1 As dxz + 22 -0.328756 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.070601D-01 + MO Center= -5.7D-16, -1.0D-15, 7.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.942902 1 As dyz 27 -0.838727 1 As dyy + 29 0.538344 1 As dzz 24 0.300382 1 As dxx + 26 0.268540 1 As dxz 22 -0.229280 1 As dyz + 21 0.203948 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 4.070601D-01 + MO Center= 1.5D-16, -9.9D-17, -5.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.623164 1 As dxz 28 -0.547044 1 As dyz + 20 -0.394695 1 As dxz 25 0.226181 1 As dxy + 24 -0.190797 1 As dxx 29 0.187571 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.220988D+00 + MO Center= 2.1D-17, -9.6D-17, 6.6D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.434714 1 As s 24 -1.821079 1 As dxx + 27 -1.821079 1 As dyy 29 -1.821079 1 As dzz + 4 0.780105 1 As s 3 -0.613248 1 As s + 2 0.181360 1 As s 18 -0.150421 1 As dxx + 21 -0.150421 1 As dyy 23 -0.150421 1 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.872354D+01 + MO Center= -6.0D-18, 2.2D-17, -3.0D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.746443 1 As pz 7 -0.526997 1 As py + 6 0.388368 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.333097D+00 + MO Center= 8.2D-17, -1.6D-17, 8.5D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.147420 1 As s 2 -0.486853 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.333106D+00 + MO Center= -9.6D-17, -6.6D-17, -2.7D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.760671 1 As px 11 0.698277 1 As pz + 10 -0.331012 1 As py 6 0.304263 1 As px + 8 0.279306 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.333106D+00 + MO Center= 1.8D-16, 2.8D-16, -2.4D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.892618 1 As py 11 0.595066 1 As pz + 7 0.357041 1 As py 8 0.238022 1 As pz + 9 -0.157826 1 As px + + Vector 9 Occ=1.000000D+00 E=-5.333106D+00 + MO Center= -1.3D-16, 2.1D-17, -4.6D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.756473 1 As px 11 -0.578001 1 As pz + 10 0.519080 1 As py 6 0.302584 1 As px + 8 -0.231196 1 As pz 7 0.207628 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.808551D+00 + MO Center= -5.5D-17, -2.7D-17, 1.6D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.983259 1 As dxx 21 -0.610878 1 As dyy + 23 -0.372381 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.808551D+00 + MO Center= 4.0D-17, -8.2D-17, 2.3D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.848785 1 As dzz 21 -0.721483 1 As dyy + 19 0.516247 1 As dxy 22 -0.349931 1 As dyz + 20 0.235826 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.808551D+00 + MO Center= -5.5D-17, 7.2D-17, 8.0D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.166690 1 As dxy 22 -0.948946 1 As dyz + 20 0.505719 1 As dxz 23 -0.355954 1 As dzz + 21 0.301881 1 As dyy + + Vector 13 Occ=1.000000D+00 E=-1.808551D+00 + MO Center= -6.3D-17, -2.4D-18, -8.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.370733 1 As dyz 19 1.028970 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.808551D+00 + MO Center= 5.4D-17, -1.8D-17, 4.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.621912 1 As dxz 19 -0.521380 1 As dxy + 22 0.236807 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-5.263674D-01 + MO Center= -3.3D-16, -7.2D-17, -5.6D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.604008 1 As s 5 0.514270 1 As s + 3 -0.441154 1 As s + + Vector 16 Occ=0.000000D+00 E=-9.187668D-02 + MO Center= -1.4D-16, 4.1D-16, -3.1D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.627816 1 As pz 17 -0.500735 1 As pz + 11 -0.268475 1 As pz + + Vector 17 Occ=0.000000D+00 E=-9.187668D-02 + MO Center= -3.5D-16, 2.8D-17, -7.7D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.562053 1 As px 15 -0.448284 1 As px + 13 -0.290418 1 As py 9 -0.240353 1 As px + 16 0.231632 1 As py + + Vector 18 Occ=0.000000D+00 E=-9.187668D-02 + MO Center= 2.1D-17, 4.3D-16, 1.3D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.556628 1 As py 16 -0.443956 1 As py + 12 0.292494 1 As px 10 -0.238032 1 As py + 15 -0.233288 1 As px + + Vector 19 Occ=0.000000D+00 E= 2.345170D-01 + MO Center= -4.4D-14, 3.9D-15, 1.1D-14, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.205122 1 As px 15 1.178277 1 As px + 9 -0.346263 1 As px 14 -0.297032 1 As pz + 17 -0.290415 1 As pz + + Vector 20 Occ=0.000000D+00 E= 2.345170D-01 + MO Center= -1.3D-14, 6.4D-15, -5.6D-14, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.204508 1 As pz 17 1.177676 1 As pz + 11 -0.346087 1 As pz 12 0.284936 1 As px + 15 0.278589 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.345170D-01 + MO Center= 6.7D-15, 6.2D-14, 5.5D-15, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.233400 1 As py 16 1.205925 1 As py + 10 -0.354388 1 As py + + Vector 22 Occ=0.000000D+00 E= 2.413809D-01 + MO Center= 5.0D-14, -7.1D-14, 4.0D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.086964 1 As s 4 -1.759589 1 As s + 24 -0.578741 1 As dxx 27 -0.578741 1 As dyy + 29 -0.578741 1 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.843818D-01 + MO Center= 2.8D-16, -4.1D-16, -9.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.430895 1 As dyz 25 -0.855635 1 As dxy + 26 0.583143 1 As dxz 22 -0.337254 1 As dyz + 19 0.201668 1 As dxy + + Vector 24 Occ=0.000000D+00 E= 4.843818D-01 + MO Center= -4.2D-17, 1.4D-16, -8.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.398466 1 As dxz 25 0.678267 1 As dxy + 29 0.469817 1 As dzz 20 -0.329611 1 As dxz + 27 -0.265788 1 As dyy 28 -0.219438 1 As dyz + 24 -0.204028 1 As dxx 19 -0.159864 1 As dxy + + Vector 25 Occ=0.000000D+00 E= 4.843818D-01 + MO Center= 1.2D-16, 4.7D-16, 9.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.971016 1 As dxx 29 -0.583727 1 As dzz + 26 0.398949 1 As dxz 27 -0.387289 1 As dyy + 25 0.302361 1 As dxy 18 -0.228863 1 As dxx + + Vector 26 Occ=0.000000D+00 E= 4.843818D-01 + MO Center= 3.0D-16, -2.2D-16, 3.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.290099 1 As dxy 28 1.006300 1 As dyz + 26 -0.620162 1 As dxz 19 -0.304069 1 As dxy + 22 -0.237179 1 As dyz 29 0.150824 1 As dzz + + Vector 27 Occ=0.000000D+00 E= 4.843818D-01 + MO Center= -1.6D-16, -7.6D-16, 7.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.903375 1 As dyy 29 -0.675162 1 As dzz + 26 0.538869 1 As dxz 25 0.426576 1 As dxy + 24 -0.228213 1 As dxx 21 -0.212920 1 As dyy + 23 0.159132 1 As dzz + + Vector 28 Occ=0.000000D+00 E= 1.255152D+00 + MO Center= 9.1D-17, -4.7D-16, -4.9D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.449852 1 As s 24 -1.827008 1 As dxx + 27 -1.827008 1 As dyy 29 -1.827008 1 As dzz + 4 0.775052 1 As s 3 -0.592270 1 As s + 2 0.181909 1 As s 18 -0.160908 1 As dxx + 21 -0.160908 1 As dyy 23 -0.160908 1 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 8 8 9 12 + overlap 1.000 1.000 0.932 0.943 0.980 1.000 0.757 0.649 0.766 0.715 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 14 11 13 15 16 18 17 20 21 + overlap 0.893 0.663 0.764 0.713 1.000 0.963 0.926 0.941 0.683 0.716 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 25 25 23 27 24 28 29 + overlap 0.639 1.000 0.690 0.596 0.693 0.686 0.893 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.87E-4 2.89E-4 2.90E-4 4.83E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.80E-2 6.40E-2 6.80E-2 6.79E-2 6.79E-2 6.79E-2 6.79E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.48 0.50 0.52 0.52 0.52 0.52 8.69E-2 0.0 0.0 0.0 +dft:xcrho 42 63 96 9.90E-2 0.10 0.11 0.11 0.11 0.11 1.20E-3 0.0 0.0 0.0 +dft:tabcd 42 63 96 0.14 0.15 0.15 0.15 0.15 0.15 1.61E-3 0.0 0.0 0.0 +dft:ebf 42 63 96 3.80E-2 4.55E-2 4.90E-2 4.48E-2 4.62E-2 4.74E-2 4.94E-4 0.0 0.0 0.0 +dft:excf 42 63 96 2.50E-2 2.70E-2 3.00E-2 3.06E-2 3.12E-2 3.17E-2 3.30E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 1.25E-3 2.00E-3 1.92E-3 1.92E-3 1.92E-3 1.48E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.77E-5 5.10E-5 8.50E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.45E-3 1.45E-3 1.46E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 6.75E-3 7.00E-3 4.82E-3 4.83E-3 4.83E-3 8.05E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.48 0.50 0.52 0.52 0.52 0.52 8.70E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.00E-3 1.00E-3 3.81E-3 3.91E-3 3.95E-3 4.34E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.75E-3 1.00E-2 9.94E-3 9.96E-3 9.96E-3 9.96E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.56 0.59 0.60 0.61 0.61 0.61 0.61 0.0 0.0 0.0 +dft:total 1 1 1 0.57 0.60 0.62 0.63 0.63 0.63 0.63 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.01D-04s + + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.079966 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F T F T T 1.000000 1.000000 + 47 F F F T F 0.000000 0.358830 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SSB-D Method XC Functional + Slater Exchange Functional 1.080 local + SSB-1 Exchange Functional 1.000 non-local + KT1 gradient correction 0.359 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + simplified PBE Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 90.6 + Time prior to 1st pass: 90.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2239.5222568859 -2.24D+03 2.04D-02 3.52D-02 90.7 + 6.23D-03 2.36D-02 + d= 0,ls=0.0,diis 2 -2239.5371161739 -1.49D-02 6.89D-03 6.06D-03 90.8 + 4.15D-03 3.64D-03 + d= 0,ls=0.0,diis 3 -2239.5407052962 -3.59D-03 1.14D-03 4.62D-04 90.8 + 6.03D-04 3.99D-04 + d= 0,ls=0.0,diis 4 -2239.5409153862 -2.10D-04 1.17D-04 1.24D-06 90.9 + 5.21D-05 5.30D-07 + d= 0,ls=0.0,diis 5 -2239.5409164577 -1.07D-06 5.96D-06 7.30D-09 91.0 + 5.79D-06 4.57D-09 + d= 0,ls=0.0,diis 6 -2239.5409164626 -4.94D-09 7.38D-08 9.75D-13 91.1 + 3.64D-08 8.18D-14 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + + + Total DFT energy = -2239.540916462629 + One electron energy = -3112.220183497685 + Coulomb energy = 959.783366661832 + Exchange-Corr. energy = -87.104099626775 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000010223 + + Total iterative time = 0.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.783856D+01 + MO Center= 5.3D-16, 1.4D-15, 1.2D-15, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.718116 1 As py 8 0.634526 1 As pz + 6 0.261902 1 As px + + Vector 6 Occ=1.000000D+00 E=-6.937285D+00 + MO Center= 8.2D-17, -2.1D-14, -5.4D-14, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.146749 1 As s 2 -0.487108 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.001196D+00 + MO Center= -8.2D-15, -1.2D-14, 2.2D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.057933 1 As pz 8 0.421738 1 As pz + 9 -0.213422 1 As px + + Vector 8 Occ=1.000000D+00 E=-5.001196D+00 + MO Center= 1.2D-14, 1.2D-14, -1.4D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.888988 1 As py 9 0.583885 1 As px + 7 0.354389 1 As py 6 0.232762 1 As px + 11 0.219639 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.001196D+00 + MO Center= -4.4D-15, -4.0D-15, -1.9D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.890501 1 As px 10 -0.611941 1 As py + 6 0.354992 1 As px 7 -0.243946 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.620014D+00 + MO Center= 8.5D-16, 7.7D-16, 8.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.955345 1 As dxx 21 -0.660489 1 As dyy + 23 -0.294856 1 As dzz 22 0.244333 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-1.620014D+00 + MO Center= 8.0D-16, 5.5D-15, 1.0D-14, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.676101 1 As dyz 18 -0.170625 1 As dxx + 23 0.161344 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-1.620014D+00 + MO Center= -1.4D-15, 6.4D-15, 2.6D-15, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.590745 1 As dxy 20 0.609491 1 As dxz + 22 -0.175427 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.620014D+00 + MO Center= 3.5D-16, 2.5D-15, 1.1D-14, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.929862 1 As dzz 21 -0.737008 1 As dyy + 22 -0.199320 1 As dyz 18 -0.192854 1 As dxx + + Vector 14 Occ=1.000000D+00 E=-1.620014D+00 + MO Center= -4.9D-16, -2.8D-15, 7.0D-15, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.593521 1 As dxz 19 -0.622833 1 As dxy + + Vector 15 Occ=1.000000D+00 E=-5.496492D-01 + MO Center= 4.5D-16, -4.9D-13, -1.3D-12, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.647993 1 As s 5 0.398582 1 As s + 3 -0.391970 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.256595D-01 + MO Center= -1.8D-14, -6.7D-15, 7.0D-13, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.823171 1 As pz 11 -0.320292 1 As pz + 17 -0.293226 1 As pz + + Vector 17 Occ=1.000000D+00 E=-2.256595D-01 + MO Center= 9.0D-14, 6.6D-14, -4.8D-13, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.773204 1 As py 10 -0.300850 1 As py + 12 0.287254 1 As px 16 -0.275427 1 As py + + Vector 18 Occ=1.000000D+00 E=-2.256595D-01 + MO Center= -7.1D-14, -1.4D-13, -4.5D-13, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.780279 1 As px 9 -0.303603 1 As px + 13 -0.282721 1 As py 15 -0.277947 1 As px + + Vector 19 Occ=0.000000D+00 E= 1.524605D-01 + MO Center= 6.7D-13, -1.7D-10, -4.5D-10, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.106139 1 As s 4 -1.743645 1 As s + 24 -0.582779 1 As dxx 27 -0.582779 1 As dyy + 29 -0.582779 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.533779D-01 + MO Center= -2.4D-11, 3.2D-12, 7.2D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.273459 1 As px 12 1.113165 1 As px + 9 -0.302549 1 As px 16 -0.169963 1 As py + + Vector 21 Occ=0.000000D+00 E= 1.533779D-01 + MO Center= 1.3D-11, 9.8D-11, -1.5D-11, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.258639 1 As py 13 1.100210 1 As py + 10 -0.299028 1 As py 17 -0.195664 1 As pz + 14 -0.171036 1 As pz 15 0.167724 1 As px + + Vector 22 Occ=0.000000D+00 E= 1.533779D-01 + MO Center= 1.0D-11, 7.1D-11, 4.7D-10, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.269764 1 As pz 14 1.109935 1 As pz + 11 -0.301671 1 As pz 16 0.193723 1 As py + 13 0.169338 1 As py + + Vector 23 Occ=0.000000D+00 E= 3.150083D-01 + MO Center= 1.9D-13, 8.6D-15, 3.1D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.295403 1 As dyz 26 0.855768 1 As dxz + 25 0.435835 1 As dxy 24 0.419682 1 As dxx + 22 -0.311572 1 As dyz 29 -0.215497 1 As dzz + 20 -0.205830 1 As dxz 27 -0.204186 1 As dyy + + Vector 24 Occ=0.000000D+00 E= 3.150083D-01 + MO Center= -9.7D-14, 4.6D-14, 9.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.658651 1 As dxy 26 -0.469838 1 As dxz + 19 -0.398940 1 As dxy 28 -0.286150 1 As dyz + 27 -0.153133 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 3.150083D-01 + MO Center= -1.4D-13, 2.0D-13, 1.0D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.788161 1 As dxx 27 -0.763136 1 As dyy + 26 -0.730886 1 As dxz 25 -0.408514 1 As dxy + 18 -0.189569 1 As dxx 21 0.183550 1 As dyy + 20 0.175794 1 As dxz + + Vector 26 Occ=0.000000D+00 E= 3.150083D-01 + MO Center= -6.6D-14, 2.1D-13, 4.6D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -1.158262 1 As dyz 26 1.112070 1 As dxz + 24 0.387757 1 As dxx 29 -0.337294 1 As dzz + 22 0.278586 1 As dyz 20 -0.267476 1 As dxz + + Vector 27 Occ=0.000000D+00 E= 3.150083D-01 + MO Center= 1.1D-13, 6.8D-14, 5.1D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.932617 1 As dzz 26 0.636324 1 As dxz + 27 -0.626816 1 As dyy 24 -0.305800 1 As dxx + 23 -0.224314 1 As dzz 20 -0.153049 1 As dxz + 21 0.150763 1 As dyy + + Vector 28 Occ=0.000000D+00 E= 1.116822D+00 + MO Center= -3.0D-16, -1.1D-14, -2.7D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.441815 1 As s 24 -1.820109 1 As dxx + 27 -1.820109 1 As dyy 29 -1.820109 1 As dzz + 4 0.776464 1 As s 3 -0.624105 1 As s + 2 0.178714 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.783416D+01 + MO Center= -3.2D-16, 1.2D-15, 3.2D-16, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.921369 1 As py 8 0.288985 1 As pz + 6 -0.233409 1 As px + + Vector 6 Occ=1.000000D+00 E=-6.933345D+00 + MO Center= -2.0D-16, -2.0D-14, -5.3D-14, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.144903 1 As s 2 -0.487254 1 As s + + Vector 7 Occ=1.000000D+00 E=-4.996691D+00 + MO Center= 6.8D-15, -9.3D-15, -1.6D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.972758 1 As px 6 0.387753 1 As px + 10 -0.364871 1 As py 11 0.317482 1 As pz + + Vector 8 Occ=1.000000D+00 E=-4.996691D+00 + MO Center= -1.4D-14, -1.6D-14, 1.4D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.965152 1 As pz 9 -0.417361 1 As px + 8 0.384721 1 As pz 10 -0.272900 1 As py + 6 -0.166365 1 As px + + Vector 9 Occ=1.000000D+00 E=-4.996691D+00 + MO Center= 7.1D-15, 2.2D-14, -6.9D-15, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986194 1 As py 7 0.393109 1 As py + 11 0.384539 1 As pz 9 0.244407 1 As px + 8 0.153282 1 As pz + + Vector 10 Occ=1.000000D+00 E=-1.612975D+00 + MO Center= -9.8D-17, 2.7D-15, 1.6D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.928135 1 As dxx 21 -0.765983 1 As dyy + 23 -0.162152 1 As dzz + + Vector 11 Occ=1.000000D+00 E=-1.612975D+00 + MO Center= 1.6D-15, 3.8D-15, 1.0D-14, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.643006 1 As dyz 19 0.326284 1 As dxy + 20 -0.313920 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.612975D+00 + MO Center= -6.2D-17, 3.0D-15, 1.4D-14, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.955486 1 As dzz 21 -0.602945 1 As dyy + 18 -0.352541 1 As dxx 19 -0.281856 1 As dxy + 22 0.260418 1 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.612975D+00 + MO Center= -1.2D-15, -3.2D-15, 7.1D-15, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.463128 1 As dxz 19 -0.794306 1 As dxy + 22 0.421011 1 As dyz + + Vector 14 Occ=1.000000D+00 E=-1.612975D+00 + MO Center= -3.6D-16, 7.8D-15, 4.9D-15, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.463562 1 As dxy 20 0.842337 1 As dxz + 23 0.175923 1 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.526121D-01 + MO Center= 5.8D-16, -5.3D-13, -1.4D-12, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.631557 1 As s 5 0.515655 1 As s + 3 -0.430323 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.319601D-01 + MO Center= 3.4D-16, -1.9D-13, -5.0D-13, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.751348 1 As px 15 -0.384862 1 As px + 9 -0.300791 1 As px + + Vector 17 Occ=0.000000D+00 E=-1.319601D-01 + MO Center= 6.4D-15, 4.0D-13, -4.0D-13, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.741808 1 As py 16 -0.379975 1 As py + 10 -0.296971 1 As py + + Vector 18 Occ=0.000000D+00 E=-1.319601D-01 + MO Center= -7.9D-15, -3.6D-13, 5.2D-13, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.741837 1 As pz 17 -0.379990 1 As pz + 11 -0.296983 1 As pz + + Vector 19 Occ=0.000000D+00 E= 1.989107D-01 + MO Center= -6.6D-14, -1.8D-11, -4.8D-11, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.103982 1 As s 4 -1.748250 1 As s + 24 -0.585721 1 As dxx 27 -0.585721 1 As dyy + 29 -0.585721 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.072196D-01 + MO Center= 1.1D-13, 6.3D-15, 1.6D-14, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.261025 1 As px 12 1.178170 1 As px + 9 -0.326569 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.072196D-01 + MO Center= -3.5D-14, 2.7D-11, 5.9D-12, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.232840 1 As py 13 1.151837 1 As py + 10 -0.319270 1 As py 17 0.265121 1 As pz + 14 0.247701 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.072196D-01 + MO Center= -1.3D-14, -9.0D-12, 4.2D-11, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.232841 1 As pz 14 1.151838 1 As pz + 11 -0.319270 1 As pz 16 -0.265121 1 As py + 13 -0.247702 1 As py + + Vector 23 Occ=0.000000D+00 E= 4.231022D-01 + MO Center= 6.7D-14, 1.0D-13, 4.7D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.636563 1 As dyz 26 0.637903 1 As dxz + 22 -0.382810 1 As dyz + + Vector 24 Occ=0.000000D+00 E= 4.231022D-01 + MO Center= -2.3D-14, 6.6D-14, 4.1D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.720764 1 As dxx 25 -0.718701 1 As dxy + 29 -0.699895 1 As dzz 26 0.640663 1 As dxz + 28 -0.428578 1 As dyz 18 -0.168595 1 As dxx + 19 0.168112 1 As dxy 23 0.163713 1 As dzz + + Vector 25 Occ=0.000000D+00 E= 4.231022D-01 + MO Center= 8.4D-15, 2.4D-13, 8.8D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.605075 1 As dxy 24 0.384423 1 As dxx + 19 -0.375445 1 As dxy 29 -0.255465 1 As dzz + 26 0.242025 1 As dxz 28 -0.189876 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.231022D-01 + MO Center= -2.3D-13, 1.6D-13, 1.5D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.871936 1 As dyy 26 0.806754 1 As dxz + 24 -0.591975 1 As dxx 29 -0.279961 1 As dzz + 28 -0.260924 1 As dyz 21 -0.203956 1 As dyy + 20 -0.188709 1 As dxz 25 0.182038 1 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.231022D-01 + MO Center= 1.8D-13, 4.6D-14, 5.2D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.266271 1 As dxz 29 0.632221 1 As dzz + 27 -0.515745 1 As dyy 28 -0.405078 1 As dyz + 20 -0.296195 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.176580D+00 + MO Center= 3.0D-16, 4.8D-15, 1.2D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.429941 1 As s 24 -1.820185 1 As dxx + 27 -1.820185 1 As dyy 29 -1.820185 1 As dzz + 4 0.763802 1 As s 3 -0.613205 1 As s + 2 0.175953 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 8 9 7 10 + overlap 1.000 1.000 0.861 0.873 0.794 1.000 0.969 0.936 0.953 0.982 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 14 12 13 15 18 17 16 19 20 + overlap 0.915 0.980 0.945 0.943 1.000 0.953 0.899 0.940 1.000 0.989 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 25 26 24 27 28 29 + overlap 0.923 0.932 0.898 0.836 0.919 0.686 0.876 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7509 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.86E-4 2.88E-4 2.90E-4 4.84E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.47E-2 6.70E-2 6.80E-2 6.80E-2 6.80E-2 6.80E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.49 0.52 0.54 0.54 0.54 0.54 9.00E-2 0.0 0.0 0.0 +dft:xcrho 48 63 90 9.40E-2 0.10 0.11 0.10 0.11 0.11 1.24E-3 0.0 0.0 0.0 +dft:tabcd 48 63 90 0.14 0.15 0.15 0.15 0.15 0.15 1.72E-3 0.0 0.0 0.0 +dft:ebf 48 63 90 4.00E-2 4.32E-2 4.60E-2 4.59E-2 4.62E-2 4.66E-2 5.18E-4 0.0 0.0 0.0 +dft:excf 48 63 90 4.70E-2 4.92E-2 5.10E-2 4.78E-2 5.01E-2 5.34E-2 5.93E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 1.77E-3 1.78E-3 1.78E-3 1.37E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.77E-5 4.90E-5 5.29E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.47E-3 1.47E-3 1.47E-3 1.23E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 6.00E-3 6.00E-3 4.81E-3 4.81E-3 4.81E-3 8.02E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.49 0.52 0.54 0.54 0.54 0.54 9.01E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.75E-3 2.00E-3 3.69E-3 3.77E-3 3.80E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 7.50E-3 9.00E-3 9.93E-3 9.93E-3 9.93E-3 9.93E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.57 0.61 0.63 0.64 0.64 0.64 0.64 0.0 0.0 0.0 +dft:total 1 1 1 0.59 0.63 0.64 0.65 0.65 0.65 0.65 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 0.6s wall: 0.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.250000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F T T F 0.000000 -0.250000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F T 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 1.000 + CAM-PBE96 Exchange Functional -0.250 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + Short-Range HF : T + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 91.2 + Time prior to 1st pass: 91.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.1378984199 -2.24D+03 1.92D-02 5.81D-02 91.3 + 5.57D-03 4.19D-02 + d= 0,ls=0.0,diis 2 -2235.1546289834 -1.67D-02 6.59D-03 3.60D-03 91.5 + 3.82D-03 1.80D-03 + d= 0,ls=0.0,diis 3 -2235.1567737778 -2.14D-03 1.71D-03 8.22D-04 91.6 + 8.81D-04 5.99D-04 + d= 0,ls=0.0,diis 4 -2235.1571837595 -4.10D-04 9.31D-05 8.78D-07 91.7 + 3.14D-05 2.52D-07 + d= 0,ls=0.0,diis 5 -2235.1571844183 -6.59D-07 2.89D-06 2.21D-09 91.8 + 4.59D-06 2.16D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -2235.157184418266 + One electron energy = -3111.470516371565 + Coulomb energy = 958.981736135406 + Exchange-Corr. energy = -82.668404182107 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000010517 + + Total iterative time = 0.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.829533D+01 + MO Center= -2.4D-17, 1.2D-17, -8.7D-19, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.851738 1 As pz 7 0.481549 1 As py + 6 -0.169186 1 As px + + Vector 6 Occ=1.000000D+00 E=-7.094798D+00 + MO Center= 1.2D-16, -1.7D-16, -1.8D-16, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.140859 1 As s 2 -0.487435 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.134767D+00 + MO Center= -2.0D-16, 2.9D-16, 1.3D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.968910 1 As py 9 -0.454250 1 As px + 7 0.387325 1 As py 6 -0.181588 1 As px + 11 0.173249 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.134767D+00 + MO Center= -9.7D-17, 1.0D-16, -3.2D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.933206 1 As px 10 0.484621 1 As py + 6 0.373052 1 As px 11 -0.263464 1 As pz + 7 0.193729 1 As py + + Vector 9 Occ=1.000000D+00 E=-5.134767D+00 + MO Center= -7.3D-17, -1.1D-16, 2.8D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.037167 1 As pz 8 0.414611 1 As pz + 9 0.312934 1 As px + + Vector 10 Occ=1.000000D+00 E=-1.675628D+00 + MO Center= 7.7D-17, 2.1D-17, -3.5D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.875542 1 As dxx 21 -0.819049 1 As dyy + 22 0.184287 1 As dyz + + Vector 11 Occ=1.000000D+00 E=-1.675628D+00 + MO Center= -2.6D-17, 2.8D-18, -6.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.784596 1 As dxy 22 0.772758 1 As dyz + 23 0.742316 1 As dzz 18 -0.409515 1 As dxx + 21 -0.332801 1 As dyy 20 -0.271421 1 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.675628D+00 + MO Center= 3.4D-17, 2.0D-18, 1.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.958575 1 As dxy 22 0.705767 1 As dyz + 23 -0.647367 1 As dzz 20 -0.464828 1 As dxz + 21 0.441060 1 As dyy 18 0.206307 1 As dxx + + Vector 13 Occ=1.000000D+00 E=-1.675628D+00 + MO Center= 5.6D-18, 6.4D-17, -1.1D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.332453 1 As dyz 19 -1.056697 1 As dxy + 20 0.179486 1 As dxz + + Vector 14 Occ=1.000000D+00 E=-1.675628D+00 + MO Center= 1.6D-16, 7.8D-18, -6.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.613085 1 As dxz 19 0.534337 1 As dxy + 22 0.201855 1 As dyz + + Vector 15 Occ=1.000000D+00 E=-5.749257D-01 + MO Center= -3.6D-17, 2.9D-16, -1.5D-18, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.648789 1 As s 3 -0.410249 1 As s + 5 0.405496 1 As s + + Vector 16 Occ=1.000000D+00 E=-2.292646D-01 + MO Center= -1.6D-15, 9.6D-16, -3.0D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.800488 1 As pz 11 -0.315476 1 As pz + 17 -0.290615 1 As pz 13 -0.159602 1 As py + + Vector 17 Occ=1.000000D+00 E=-2.292646D-01 + MO Center= -2.6D-16, 3.4D-16, 6.5D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.783377 1 As py 10 -0.308732 1 As py + 16 -0.284402 1 As py 12 -0.189531 1 As px + 14 0.188831 1 As pz + + Vector 18 Occ=1.000000D+00 E=-2.292646D-01 + MO Center= -1.2D-17, 6.9D-17, 1.3D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.793935 1 As px 9 -0.312893 1 As px + 15 -0.288235 1 As px 13 0.214723 1 As py + + Vector 19 Occ=0.000000D+00 E= 1.578797D-01 + MO Center= 8.2D-14, 9.3D-15, -2.3D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.097128 1 As s 4 -1.744069 1 As s + 24 -0.577839 1 As dxx 27 -0.577839 1 As dyy + 29 -0.577839 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.624608D-01 + MO Center= -6.1D-15, 6.0D-16, 3.6D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.265023 1 As pz 14 1.109414 1 As pz + 11 -0.304842 1 As pz 15 -0.217248 1 As px + 12 -0.190525 1 As px + + Vector 21 Occ=0.000000D+00 E= 1.624608D-01 + MO Center= -7.2D-14, 1.4D-14, -1.2D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.242190 1 As px 12 1.089389 1 As px + 9 -0.299340 1 As px 16 -0.239930 1 As py + 17 0.217790 1 As pz 13 -0.210417 1 As py + 14 0.191000 1 As pz + + Vector 22 Occ=0.000000D+00 E= 1.624608D-01 + MO Center= -4.5D-15, -2.4D-14, -3.5D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.260918 1 As py 13 1.105814 1 As py + 10 -0.303853 1 As py 15 0.240420 1 As px + 12 0.210847 1 As px + + Vector 23 Occ=0.000000D+00 E= 3.399678D-01 + MO Center= -2.9D-16, -1.2D-15, 3.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.411839 1 As dyz 25 -0.846913 1 As dxy + 26 0.507868 1 As dxz 22 -0.345583 1 As dyz + 27 0.225775 1 As dyy 19 0.207303 1 As dxy + 29 -0.153090 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 3.399678D-01 + MO Center= 5.6D-16, -3.7D-16, -1.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.339391 1 As dxz 28 -0.586328 1 As dyz + 24 0.545174 1 As dxx 20 -0.327849 1 As dxz + 25 -0.313805 1 As dxy 29 -0.273484 1 As dzz + 27 -0.271689 1 As dyy + + Vector 25 Occ=0.000000D+00 E= 3.399678D-01 + MO Center= -8.9D-17, 4.1D-16, -4.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.413181 1 As dxy 28 0.603206 1 As dyz + 29 -0.479648 1 As dzz 19 -0.345911 1 As dxy + 26 0.273145 1 As dxz 24 0.262939 1 As dxx + 27 0.216709 1 As dyy + + Vector 26 Occ=0.000000D+00 E= 3.399678D-01 + MO Center= 4.7D-16, -5.0D-16, 8.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.799397 1 As dzz 27 0.758449 1 As dyy + 28 -0.551824 1 As dyz 25 -0.476615 1 As dxy + 26 -0.405319 1 As dxz 23 0.195672 1 As dzz + 21 -0.185649 1 As dyy + + Vector 27 Occ=0.000000D+00 E= 3.399678D-01 + MO Center= 1.7D-15, -2.8D-16, -4.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.914919 1 As dxz 24 -0.818115 1 As dxx + 27 0.543715 1 As dyy 28 -0.349904 1 As dyz + 25 0.296467 1 As dxy 29 0.274400 1 As dzz + 20 -0.223949 1 As dxz 18 0.200254 1 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.147358D+00 + MO Center= -7.2D-17, 2.3D-16, 1.6D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.450390 1 As s 24 -1.822751 1 As dxx + 27 -1.822751 1 As dyy 29 -1.822751 1 As dzz + 4 0.770737 1 As s 3 -0.622713 1 As s + 2 0.180670 1 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.828986D+01 + MO Center= -4.6D-18, 6.4D-18, 5.1D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.812199 1 As px 7 -0.489235 1 As py + 8 -0.294853 1 As pz + + Vector 6 Occ=1.000000D+00 E=-7.086560D+00 + MO Center= 8.5D-18, 9.6D-17, -6.5D-17, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.140238 1 As s 2 -0.487625 1 As s + + Vector 7 Occ=1.000000D+00 E=-5.124306D+00 + MO Center= 5.2D-17, -2.2D-17, 1.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.001467 1 As py 7 0.400322 1 As py + 11 -0.394431 1 As pz 8 -0.157668 1 As pz + + Vector 8 Occ=1.000000D+00 E=-5.124306D+00 + MO Center= -1.2D-16, -7.7D-17, 1.0D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.850666 1 As px 11 0.579854 1 As pz + 6 0.340041 1 As px 10 0.340863 1 As py + 8 0.231788 1 As pz + + Vector 9 Occ=1.000000D+00 E=-5.124306D+00 + MO Center= 3.0D-17, 1.8D-17, 1.3D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.827190 1 As pz 9 -0.659455 1 As px + 8 0.330657 1 As pz 6 -0.263608 1 As px + 10 0.238591 1 As py + + Vector 10 Occ=1.000000D+00 E=-1.664784D+00 + MO Center= -8.0D-17, -5.3D-17, -7.6D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.896516 1 As dyy 18 -0.813991 1 As dxx + + Vector 11 Occ=1.000000D+00 E=-1.664784D+00 + MO Center= -6.2D-18, -1.0D-17, 5.5D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.357370 1 As dxz 22 0.980906 1 As dyz + 23 -0.223375 1 As dzz + + Vector 12 Occ=1.000000D+00 E=-1.664784D+00 + MO Center= 6.7D-17, 2.2D-17, -1.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.950621 1 As dzz 18 -0.540777 1 As dxx + 21 -0.409844 1 As dyy 20 0.278670 1 As dxz + 22 0.276029 1 As dyz 19 0.271781 1 As dxy + + Vector 13 Occ=1.000000D+00 E=-1.664784D+00 + MO Center= 1.1D-18, 1.1D-17, 2.1D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.350665 1 As dyz 20 -0.998718 1 As dxz + 19 0.335354 1 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.664784D+00 + MO Center= -4.6D-17, 8.4D-17, 2.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.663358 1 As dxy 22 -0.298437 1 As dyz + 20 0.185723 1 As dxz + + Vector 15 Occ=1.000000D+00 E=-4.619662D-01 + MO Center= -8.1D-17, 2.5D-16, 6.0D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.640576 1 As s 5 0.482792 1 As s + 3 -0.430833 1 As s + + Vector 16 Occ=0.000000D+00 E=-1.239008D-01 + MO Center= 5.1D-16, 3.2D-16, 7.0D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.711263 1 As pz 17 -0.370266 1 As pz + 11 -0.288343 1 As pz 12 0.194366 1 As px + + Vector 17 Occ=0.000000D+00 E=-1.239008D-01 + MO Center= -1.3D-16, -1.1D-16, 4.7D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.712842 1 As py 16 -0.371088 1 As py + 10 -0.288983 1 As py 14 -0.164744 1 As pz + 12 0.153066 1 As px + + Vector 18 Occ=0.000000D+00 E=-1.239008D-01 + MO Center= 1.4D-15, -1.0D-16, -6.2D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.705342 1 As px 15 -0.367183 1 As px + 9 -0.285942 1 As px 13 -0.188490 1 As py + 14 -0.160247 1 As pz + + Vector 19 Occ=0.000000D+00 E= 2.099460D-01 + MO Center= -7.0D-14, 9.1D-14, 4.3D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.117638 1 As s 4 -1.742084 1 As s + 24 -0.591237 1 As dxx 27 -0.591237 1 As dyy + 29 -0.591237 1 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.199169D-01 + MO Center= -1.1D-15, -7.5D-14, -6.2D-14, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.970011 1 As py 13 0.909154 1 As py + 17 0.803619 1 As pz 14 0.753202 1 As pz + 10 -0.254694 1 As py 11 -0.211005 1 As pz + + Vector 21 Occ=0.000000D+00 E= 2.199169D-01 + MO Center= 7.2D-14, -8.4D-15, 8.7D-15, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.242703 1 As px 12 1.164738 1 As px + 9 -0.326294 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.199169D-01 + MO Center= -2.0D-15, -7.6D-15, 9.3D-15, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.958554 1 As pz 14 0.898416 1 As pz + 16 -0.791013 1 As py 13 -0.741386 1 As py + 11 -0.251685 1 As pz 10 0.207694 1 As py + 15 -0.205947 1 As px 12 -0.193026 1 As px + + Vector 23 Occ=0.000000D+00 E= 4.384281D-01 + MO Center= 3.5D-17, -6.4D-17, 4.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.568523 1 As dyz 26 -0.751744 1 As dxz + 22 -0.372929 1 As dyz 20 0.178733 1 As dxz + 29 -0.166451 1 As dzz + + Vector 24 Occ=0.000000D+00 E= 4.384281D-01 + MO Center= 9.5D-17, -6.9D-17, -2.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.994098 1 As dzz 24 -0.627197 1 As dxx + 27 -0.366902 1 As dyy 23 -0.236355 1 As dzz + 26 -0.210727 1 As dxz 28 0.204734 1 As dyz + + Vector 25 Occ=0.000000D+00 E= 4.384281D-01 + MO Center= 1.2D-16, -1.0D-16, -1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.684993 1 As dxy 19 -0.400621 1 As dxy + 26 -0.368117 1 As dxz 28 -0.345693 1 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.384281D-01 + MO Center= -3.8D-16, 3.9D-17, -2.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.859086 1 As dyy 24 -0.703146 1 As dxx + 26 -0.683543 1 As dxz 28 -0.376920 1 As dyz + 21 -0.204255 1 As dyy 18 0.167179 1 As dxx + 20 0.162518 1 As dxz 29 -0.155940 1 As dzz + + Vector 27 Occ=0.000000D+00 E= 4.384281D-01 + MO Center= -4.7D-16, -1.3D-16, 1.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.384638 1 As dxz 28 0.604761 1 As dyz + 25 0.501961 1 As dxy 27 0.398897 1 As dyy + 24 -0.370628 1 As dxx 20 -0.329209 1 As dxz + + Vector 28 Occ=0.000000D+00 E= 1.206378D+00 + MO Center= 2.0D-16, -2.7D-16, -5.3D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.422642 1 As s 24 -1.818810 1 As dxx + 27 -1.818810 1 As dyy 29 -1.818810 1 As dzz + 4 0.772363 1 As s 3 -0.616409 1 As s + 2 0.179334 1 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 5 6 7 8 8 10 + overlap 1.000 1.000 0.856 0.726 0.633 1.000 0.818 0.686 0.727 0.969 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 13 14 11 15 16 17 18 19 22 + overlap 0.840 0.621 0.710 0.817 1.000 0.930 0.803 0.862 1.000 0.764 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 20 25 23 25 24 27 28 29 + overlap 0.993 0.765 0.681 0.589 0.686 0.727 0.712 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.38E-4 2.39E-4 2.40E-4 4.80E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.30E-2 6.50E-2 6.70E-2 6.76E-2 6.76E-2 6.76E-2 6.76E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.58 0.61 0.64 0.65 0.65 0.65 0.13 0.0 0.0 0.0 +dft:xcrho 40 52 60 8.80E-2 9.00E-2 9.20E-2 8.66E-2 8.91E-2 9.22E-2 1.54E-3 0.0 0.0 0.0 +dft:tabcd 40 52 60 0.12 0.13 0.13 0.13 0.13 0.13 2.24E-3 0.0 0.0 0.0 +dft:ebf 40 52 60 3.60E-2 3.75E-2 3.90E-2 3.75E-2 3.86E-2 4.06E-2 6.77E-4 0.0 0.0 0.0 +dft:excf 40 52 60 5.00E-2 5.40E-2 6.00E-2 5.23E-2 5.54E-2 5.89E-2 9.82E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 1.48E-3 1.48E-3 1.48E-3 1.35E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.94E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 1.21E-3 1.21E-3 1.21E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 4.00E-3 4.00E-3 4.01E-3 8.01E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.58 0.62 0.64 0.65 0.65 0.65 0.13 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 3.07E-3 3.15E-3 3.18E-3 4.18E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 8.00E-3 1.00E-2 9.96E-3 9.97E-3 9.98E-3 9.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.67 0.70 0.72 0.74 0.74 0.74 0.74 0.0 0.0 0.0 +dft:total 1 1 1 0.68 0.71 0.74 0.76 0.76 0.76 0.76 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.00D-04s + + + Task times cpu: 0.7s wall: 0.8s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F T T T 0.000000 1.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12g(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 0.34 + Gamma : 1.52 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161638 + + Time after variat. SCF: 91.9 + Time prior to 1st pass: 91.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020565 + Stack Space remaining (MW): 13.11 13106865 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.3722296880 -2.24D+03 1.61D-02 5.10D-02 92.0 4.52D-03 3.51D-02 - d= 0,ls=0.0,diis 2 -2235.3907960294 -1.86D-02 2.34D-03 1.43D-03 985.9 + d= 0,ls=0.0,diis 2 -2235.3907957356 -1.86D-02 2.34D-03 1.43D-03 92.2 2.58D-03 9.74D-04 - d= 0,ls=0.0,diis 3 -2235.3914618332 -6.66D-04 7.23D-04 1.68D-04 986.9 + d= 0,ls=0.0,diis 3 -2235.3914618439 -6.66D-04 7.23D-04 1.68D-04 92.3 3.58D-04 1.54D-04 - d= 0,ls=0.0,diis 4 -2235.3915328955 -7.11D-05 5.87D-05 9.15D-07 987.8 + d= 0,ls=0.0,diis 4 -2235.3915328957 -7.11D-05 5.87D-05 9.15D-07 92.4 1.18D-04 1.09D-06 - d= 0,ls=0.0,diis 5 -2235.3915337708 -8.75D-07 5.29D-06 5.94D-09 988.7 + d= 0,ls=0.0,diis 5 -2235.3915337707 -8.75D-07 5.30D-06 5.94D-09 92.5 1.73D-05 1.90D-08 - d= 0,ls=0.0,diis 6 -2235.3915337837 -1.29D-08 4.46D-07 4.32D-11 989.7 + d= 0,ls=0.0,diis 6 -2235.3915337836 -1.29D-08 4.46D-07 4.31D-11 92.6 2.64D-07 2.13D-12 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -2235.391533783733 - One electron energy = -3111.476795115763 - Coulomb energy = 958.990241189480 - Exchange-Corr. energy = -82.904979857450 + Total DFT energy = -2235.391533783593 + One electron energy = -3111.476795272853 + Coulomb energy = 958.990241353190 + Exchange-Corr. energy = -82.904979863929 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 33.000000010083 - Total iterative time = 5.7s - + Total iterative time = 0.7s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 5 Occ=1.000000D+00 E=-4.796153D+01 - MO Center= 1.4D-17, -1.5D-17, -4.8D-17, r^2= 1.1D-02 + MO Center= 2.6D-18, 1.9D-17, -2.3D-18, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.919892 1 As pz 6 -0.341913 1 As px - 7 0.150725 1 As py - + 8 0.868467 1 As pz 7 0.481195 1 As py + Vector 6 Occ=1.000000D+00 E=-7.125065D+00 - MO Center= 1.5D-16, 1.0D-16, 3.6D-17, r^2= 1.2D-01 + MO Center= 2.5D-16, -4.7D-17, 6.4D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.139014 1 As s 2 -0.487583 1 As s - + Vector 7 Occ=1.000000D+00 E=-5.185597D+00 - MO Center= -2.8D-16, 2.1D-17, 3.4D-16, r^2= 1.3D-01 + MO Center= 3.3D-16, 1.3D-16, -3.3D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.015512 1 As pz 8 0.406118 1 As pz - 10 -0.374726 1 As py - + 11 0.813971 1 As pz 10 -0.706883 1 As py + 8 0.325519 1 As pz 7 -0.282693 1 As py + Vector 8 Occ=1.000000D+00 E=-5.185597D+00 - MO Center= 5.7D-17, -2.0D-16, -1.7D-16, r^2= 1.3D-01 + MO Center= -2.8D-16, -3.0D-16, -2.0D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.961925 1 As py 7 0.384688 1 As py - 11 0.372572 1 As pz 9 -0.332377 1 As px - + 9 0.759841 1 As px 10 0.631843 1 As py + 11 0.444970 1 As pz 6 0.303872 1 As px + 7 0.252683 1 As py 8 0.177950 1 As pz + Vector 9 Occ=1.000000D+00 E=-5.185597D+00 - MO Center= -2.0D-16, -7.3D-17, -2.9D-17, r^2= 1.3D-01 + MO Center= -4.1D-17, -1.4D-16, 6.1D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.030151 1 As px 6 0.411972 1 As px - 10 0.329947 1 As py - + 9 0.764770 1 As px 11 -0.560389 1 As pz + 10 -0.525047 1 As py 6 0.305843 1 As px + 8 -0.224108 1 As pz 7 -0.209974 1 As py + Vector 10 Occ=1.000000D+00 E=-1.754038D+00 - MO Center= 8.8D-17, 5.1D-17, 5.2D-17, r^2= 1.6D-01 + MO Center= 3.3D-17, -5.5D-17, 2.6D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.985555 1 As dxx 21 -0.583516 1 As dyy - 23 -0.402039 1 As dzz - + 21 0.911661 1 As dyy 18 -0.792546 1 As dxx + Vector 11 Occ=1.000000D+00 E=-1.754038D+00 - MO Center= 5.4D-18, -2.0D-16, -1.6D-16, r^2= 1.6D-01 + MO Center= 5.7D-17, 7.5D-17, 8.8D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.905903 1 As dzz 21 -0.801127 1 As dyy - + 23 0.983925 1 As dzz 18 -0.595119 1 As dxx + 21 -0.388806 1 As dyy + Vector 12 Occ=1.000000D+00 E=-1.754038D+00 - MO Center= 2.8D-17, -7.7D-17, 1.2D-16, r^2= 1.6D-01 + MO Center= -2.1D-17, 3.2D-16, 1.5D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.611828 1 As dyz 20 -0.585737 1 As dxz - + 22 1.670270 1 As dyz 19 -0.386067 1 As dxy + Vector 13 Occ=1.000000D+00 E=-1.754038D+00 - MO Center= 9.6D-17, 3.6D-17, -5.8D-18, r^2= 1.6D-01 + MO Center= -2.2D-16, -1.7D-17, 6.9D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.596107 1 As dxz 22 0.590649 1 As dyz - 19 0.224640 1 As dxy - + 20 1.664043 1 As dxz 19 -0.421643 1 As dxy + Vector 14 Occ=1.000000D+00 E=-1.754038D+00 - MO Center= 1.0D-16, -7.3D-17, 1.0D-17, r^2= 1.6D-01 + MO Center= -6.0D-17, 9.0D-17, -2.7D-19, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.700180 1 As dxy 20 -0.237154 1 As dxz - + 19 1.618659 1 As dxy 20 0.412082 1 As dxz + 22 0.396257 1 As dyz + Vector 15 Occ=1.000000D+00 E=-6.465842D-01 - MO Center= 3.3D-16, 3.1D-16, -4.1D-16, r^2= 1.3D+00 + MO Center= -4.5D-16, 2.7D-17, -1.3D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.629317 1 As s 5 0.419030 1 As s 3 -0.401845 1 As s - + Vector 16 Occ=1.000000D+00 E=-2.792240D-01 - MO Center= -1.3D-15, -9.9D-16, -4.6D-17, r^2= 2.0D+00 + MO Center= 1.2D-16, -5.3D-16, -5.9D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.796743 1 As pz 11 -0.313973 1 As pz - 17 -0.281347 1 As pz 12 0.183456 1 As px - 13 -0.161011 1 As py - + 13 -0.598700 1 As py 12 0.579447 1 As px + 10 0.235930 1 As py 9 -0.228343 1 As px + 16 0.211414 1 As py 15 -0.204615 1 As px + Vector 17 Occ=1.000000D+00 E=-2.792240D-01 - MO Center= -8.5D-17, -3.6D-17, -1.2D-17, r^2= 2.0D+00 + MO Center= -1.7D-16, -5.3D-16, -1.9D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.810941 1 As py 10 -0.319567 1 As py - 16 -0.286360 1 As py - + 12 0.598731 1 As px 13 0.579559 1 As py + 9 -0.235942 1 As px 10 -0.228387 1 As py + 15 -0.211425 1 As px 16 -0.204654 1 As py + Vector 18 Occ=1.000000D+00 E=-2.792240D-01 - MO Center= 7.9D-16, -1.3D-16, -4.2D-17, r^2= 2.0D+00 + MO Center= -5.0D-17, -2.9D-16, -4.3D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.800842 1 As px 9 -0.315588 1 As px - 15 -0.282794 1 As px 14 -0.205431 1 As pz - + 14 0.833179 1 As pz 11 -0.328331 1 As pz + 17 -0.294213 1 As pz + Vector 19 Occ=0.000000D+00 E= 1.978167D-01 - MO Center= -1.6D-13, 4.3D-13, 4.0D-12, r^2= 5.6D+00 + MO Center= -1.9D-13, 6.1D-13, -3.0D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.277008 1 As pz 14 1.114627 1 As pz - 11 -0.306024 1 As pz - + 16 1.227696 1 As py 13 1.071584 1 As py + 15 -0.375262 1 As px 12 -0.327544 1 As px + 10 -0.294207 1 As py + Vector 20 Occ=0.000000D+00 E= 1.978167D-01 - MO Center= -3.4D-13, 7.9D-13, -9.7D-14, r^2= 5.6D+00 + MO Center= 2.3D-13, 6.9D-14, -3.9D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.172922 1 As py 13 1.023776 1 As py - 15 -0.505031 1 As px 12 -0.440812 1 As px - 10 -0.281081 1 As py - + 15 1.229203 1 As px 12 1.072900 1 As px + 16 0.374659 1 As py 13 0.327018 1 As py + 9 -0.294568 1 As px + Vector 21 Occ=0.000000D+00 E= 1.978167D-01 - MO Center= 8.4D-13, 3.6D-13, -5.1D-15, r^2= 5.6D+00 + MO Center= 8.6D-15, 2.0D-13, 4.0D-12, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.180744 1 As px 12 1.030603 1 As px - 16 0.507503 1 As py 13 0.442970 1 As py - 9 -0.282955 1 As px - + 17 1.283588 1 As pz 14 1.120370 1 As pz + 11 -0.307601 1 As pz + Vector 22 Occ=0.000000D+00 E= 1.979639D-01 - MO Center= -3.4D-13, -1.6D-12, -3.9D-12, r^2= 4.1D+00 + MO Center= -5.0D-14, -8.8D-13, -4.0D-12, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.144300 1 As s 4 -1.737742 1 As s 24 -0.605502 1 As dxx 27 -0.605502 1 As dyy 29 -0.605502 1 As dzz - + Vector 23 Occ=0.000000D+00 E= 3.856262D-01 - MO Center= -7.7D-16, -7.4D-17, 7.5D-16, r^2= 1.8D+00 + MO Center= -1.0D-16, 8.3D-16, 3.3D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.947690 1 As dxx 29 -0.803149 1 As dzz - 18 -0.231040 1 As dxx 23 0.195802 1 As dzz - + 27 0.942256 1 As dyy 29 -0.811927 1 As dzz + 21 -0.229715 1 As dyy 23 0.197942 1 As dzz + Vector 24 Occ=0.000000D+00 E= 3.856262D-01 - MO Center= -8.1D-17, -6.3D-16, -1.7D-16, r^2= 1.8D+00 + MO Center= 9.0D-16, -2.2D-16, 1.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.010848 1 As dyy 29 -0.630600 1 As dzz - 24 -0.380248 1 As dxx 21 -0.246437 1 As dyy - 23 0.153735 1 As dzz - + 24 1.012778 1 As dxx 29 -0.619257 1 As dzz + 27 -0.393521 1 As dyy 18 -0.246908 1 As dxx + 23 0.150970 1 As dzz + Vector 25 Occ=0.000000D+00 E= 3.856262D-01 - MO Center= 1.6D-16, 1.5D-16, -2.6D-17, r^2= 1.8D+00 + MO Center= 7.0D-17, 4.7D-17, -6.3D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.742627 1 As dxy 19 -0.424839 1 As dxy - 26 -0.301784 1 As dxz - + 25 1.758905 1 As dxy 19 -0.428808 1 As dxy + 28 -0.184450 1 As dyz + Vector 26 Occ=0.000000D+00 E= 3.856262D-01 - MO Center= 1.2D-15, 6.9D-16, 1.3D-16, r^2= 1.8D+00 + MO Center= 1.0D-17, -2.0D-17, -2.8D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.555014 1 As dxz 28 0.801065 1 As dyz - 20 -0.379101 1 As dxz 25 0.261422 1 As dxy - 22 -0.195294 1 As dyz - + 26 1.324415 1 As dxz 28 -1.164269 1 As dyz + 20 -0.322882 1 As dxz 22 0.283840 1 As dyz + Vector 27 Occ=0.000000D+00 E= 3.856262D-01 - MO Center= -4.0D-17, 8.4D-17, -1.8D-16, r^2= 1.8D+00 + MO Center= 1.2D-16, 1.2D-16, 1.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.576742 1 As dyz 26 -0.786748 1 As dxz - 22 -0.384398 1 As dyz 20 0.191803 1 As dxz - 25 -0.151742 1 As dxy - + 28 1.318549 1 As dyz 26 1.172047 1 As dxz + 22 -0.321452 1 As dyz 20 -0.285736 1 As dxz + Vector 28 Occ=0.000000D+00 E= 1.209362D+00 - MO Center= -1.6D-16, 8.0D-18, -2.8D-16, r^2= 2.5D+00 + MO Center= -6.4D-17, 7.9D-17, -3.3D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.408739 1 As s 24 -1.815539 1 As dxx @@ -67693,184 +82496,183 @@ set dft:direct F 4 0.804031 1 As s 3 -0.613460 1 As s 2 0.184773 1 As s 18 -0.151593 1 As dxx 21 -0.151593 1 As dyy 23 -0.151593 1 As dzz - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 5 Occ=1.000000D+00 E=-4.795717D+01 - MO Center= -2.1D-18, -4.1D-18, 2.3D-18, r^2= 1.1D-02 + MO Center= 6.1D-18, -2.6D-18, 2.2D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.742929 1 As py 6 0.615853 1 As px - 8 0.233677 1 As pz - + 6 0.983577 1 As px + Vector 6 Occ=1.000000D+00 E=-7.119133D+00 - MO Center= -1.9D-17, 2.2D-16, 2.1D-17, r^2= 1.2D-01 + MO Center= 9.9D-17, -8.0D-17, -3.8D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.137971 1 As s 2 -0.487776 1 As s - + Vector 7 Occ=1.000000D+00 E=-5.177357D+00 - MO Center= -3.7D-17, 6.0D-17, 2.5D-16, r^2= 1.3D-01 + MO Center= -1.5D-16, 1.2D-16, 1.9D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.021986 1 As pz 8 0.408689 1 As pz - 9 0.360802 1 As px - + 11 0.821155 1 As pz 9 0.648521 1 As px + 8 0.328378 1 As pz 10 0.283286 1 As py + 6 0.259342 1 As px + Vector 8 Occ=1.000000D+00 E=-5.177357D+00 - MO Center= -5.7D-17, -1.8D-16, -1.1D-16, r^2= 1.3D-01 + MO Center= -6.4D-17, -6.0D-16, 4.0D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.945870 1 As py 9 -0.492595 1 As px - 7 0.378251 1 As py 6 -0.196987 1 As px - 11 0.194439 1 As pz - + 9 0.814424 1 As px 10 -0.554683 1 As py + 11 -0.451848 1 As pz 6 0.325686 1 As px + 7 -0.221816 1 As py 8 -0.180693 1 As pz + Vector 9 Occ=1.000000D+00 E=-5.177357D+00 - MO Center= 1.4D-16, -7.8D-17, 1.4D-17, r^2= 1.3D-01 + MO Center= 2.2D-16, 8.5D-17, -9.9D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.895711 1 As px 10 0.529116 1 As py - 6 0.358192 1 As px 11 -0.304736 1 As pz - 7 0.211592 1 As py - + 10 0.887244 1 As py 11 -0.544669 1 As pz + 7 0.354806 1 As py 9 0.302093 1 As px + 8 -0.217811 1 As pz + Vector 10 Occ=1.000000D+00 E=-1.745111D+00 - MO Center= -6.4D-17, -3.7D-18, -9.9D-17, r^2= 1.6D-01 + MO Center= -3.3D-17, -5.1D-17, -8.1D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.978556 1 As dzz 18 -0.635439 1 As dxx - 21 -0.343117 1 As dyy - + 23 0.929612 1 As dzz 21 -0.767144 1 As dyy + 18 -0.162468 1 As dxx + Vector 11 Occ=1.000000D+00 E=-1.745111D+00 - MO Center= -4.4D-18, 7.5D-17, -1.6D-17, r^2= 1.6D-01 + MO Center= 7.7D-17, 4.1D-17, 1.1D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.931841 1 As dyy 18 -0.763068 1 As dxx - 23 -0.168772 1 As dzz - + 18 0.979623 1 As dxx 21 -0.630512 1 As dyy + 23 -0.349110 1 As dzz + Vector 12 Occ=1.000000D+00 E=-1.745111D+00 - MO Center= -1.8D-17, 8.4D-17, -1.2D-16, r^2= 1.6D-01 + MO Center= -1.6D-16, -2.9D-17, -7.2D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.687948 1 As dyz 20 -0.328047 1 As dxz - + 20 1.592776 1 As dxz 19 0.649024 1 As dxy + Vector 13 Occ=1.000000D+00 E=-1.745111D+00 - MO Center= 1.7D-17, 2.8D-18, -2.9D-17, r^2= 1.6D-01 + MO Center= -4.8D-17, 1.8D-16, -6.0D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.687435 1 As dxz 22 0.329041 1 As dyz - + 22 1.569392 1 As dyz 19 0.652030 1 As dxy + 20 -0.264644 1 As dxz + Vector 14 Occ=1.000000D+00 E=-1.745111D+00 - MO Center= 6.7D-18, 6.7D-17, 2.1D-18, r^2= 1.6D-01 + MO Center= -1.8D-16, 4.6D-16, 6.2D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.718814 1 As dxy - + 19 1.453201 1 As dxy 22 -0.703689 1 As dyz + 20 -0.592619 1 As dxz + Vector 15 Occ=1.000000D+00 E=-5.095060D-01 - MO Center= 2.7D-16, -1.6D-16, 8.5D-17, r^2= 1.3D+00 + MO Center= 1.7D-16, -5.9D-17, 3.2D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.628157 1 As s 5 0.491790 1 As s 3 -0.429526 1 As s - - Vector 16 Occ=0.000000D+00 E=-8.432531D-02 - MO Center= 3.5D-17, 2.2D-15, 5.8D-16, r^2= 2.5D+00 + + Vector 16 Occ=0.000000D+00 E=-8.432529D-02 + MO Center= -3.4D-16, -4.6D-16, 2.6D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.637926 1 As py 16 -0.407688 1 As py - 10 -0.265370 1 As py 14 -0.204753 1 As pz - 12 0.184338 1 As px - - Vector 17 Occ=0.000000D+00 E=-8.432531D-02 - MO Center= -8.9D-16, 6.0D-16, -3.0D-16, r^2= 2.5D+00 + 14 0.689200 1 As pz 17 -0.440457 1 As pz + 11 -0.286700 1 As pz + + Vector 17 Occ=0.000000D+00 E=-8.432529D-02 + MO Center= 1.2D-15, -1.1D-15, 5.6D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.562298 1 As px 15 -0.359356 1 As px - 14 -0.312452 1 As pz 13 -0.262771 1 As py - 9 -0.233910 1 As px 17 0.199683 1 As pz - 16 0.167933 1 As py - - Vector 18 Occ=0.000000D+00 E=-8.432531D-02 - MO Center= 5.1D-16, -4.3D-16, -3.2D-15, r^2= 2.5D+00 + 13 0.617120 1 As py 16 -0.394392 1 As py + 12 -0.308309 1 As px 10 -0.256715 1 As py + 15 0.197035 1 As px + + Vector 18 Occ=0.000000D+00 E=-8.432529D-02 + MO Center= 6.2D-16, -1.5D-16, 7.7D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.585921 1 As pz 17 -0.374453 1 As pz - 12 0.364272 1 As px 11 -0.243737 1 As pz - 15 -0.232801 1 As px 9 -0.151533 1 As px - + 12 0.622650 1 As px 15 -0.397926 1 As px + 13 0.307027 1 As py 9 -0.259016 1 As px + 16 -0.196216 1 As py + Vector 19 Occ=0.000000D+00 E= 2.425683D-01 - MO Center= 4.2D-14, -8.0D-16, -7.1D-15, r^2= 4.1D+00 + MO Center= -1.1D-14, 3.0D-15, -2.0D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.151884 1 As s 4 -1.737090 1 As s 24 -0.611054 1 As dxx 27 -0.611054 1 As dyy 29 -0.611054 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.547810D-01 - MO Center= -3.5D-16, 1.3D-15, 7.9D-15, r^2= 5.1D+00 + + Vector 20 Occ=0.000000D+00 E= 2.547811D-01 + MO Center= -3.7D-16, 9.5D-16, 4.1D-16, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.217862 1 As pz 14 1.189392 1 As pz - 11 -0.337832 1 As pz 16 0.236448 1 As py - 13 0.230920 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.547810D-01 - MO Center= -7.5D-15, 1.5D-14, -3.3D-15, r^2= 5.1D+00 + 16 1.076465 1 As py 13 1.051300 1 As py + 17 0.462967 1 As pz 14 0.452144 1 As pz + 15 -0.409911 1 As px 12 -0.400329 1 As px + 10 -0.298609 1 As py + + Vector 21 Occ=0.000000D+00 E= 2.547811D-01 + MO Center= 8.9D-15, 3.3D-15, 1.4D-16, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.094396 1 As py 13 1.068812 1 As py - 15 -0.537961 1 As px 12 -0.525385 1 As px - 10 -0.303583 1 As py 17 -0.232462 1 As pz - 14 -0.227028 1 As pz - - Vector 22 Occ=0.000000D+00 E= 2.547810D-01 - MO Center= -3.4D-14, -1.7D-14, 1.8D-15, r^2= 5.1D+00 + 15 1.162836 1 As px 12 1.135653 1 As px + 16 0.434231 1 As py 13 0.424080 1 As py + 9 -0.322568 1 As px + + Vector 22 Occ=0.000000D+00 E= 2.547811D-01 + MO Center= 2.3D-15, -7.2D-15, 1.9D-14, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.117897 1 As px 12 1.091764 1 As px - 16 0.536221 1 As py 13 0.523686 1 As py - 9 -0.310102 1 As px - + 17 1.151697 1 As pz 14 1.124774 1 As pz + 16 -0.440237 1 As py 13 -0.429946 1 As py + 11 -0.319478 1 As pz + Vector 23 Occ=0.000000D+00 E= 4.869002D-01 - MO Center= -1.5D-15, 3.5D-16, 1.7D-15, r^2= 1.8D+00 + MO Center= 3.0D-16, 5.0D-16, -6.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.926875 1 As dxx 29 -0.835093 1 As dzz - 18 -0.218943 1 As dxx 23 0.197263 1 As dzz - + 27 1.003896 1 As dyy 29 -0.665027 1 As dzz + 24 -0.338869 1 As dxx 21 -0.237137 1 As dyy + 23 0.157090 1 As dzz + Vector 24 Occ=0.000000D+00 E= 4.869002D-01 - MO Center= 5.4D-16, -2.9D-15, 6.9D-16, r^2= 1.8D+00 + MO Center= -5.6D-16, -2.4D-16, -2.7D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.017272 1 As dyy 29 -0.588122 1 As dzz - 24 -0.429151 1 As dxx 21 -0.240297 1 As dyy - + 24 0.963553 1 As dxx 29 -0.775246 1 As dzz + 18 -0.227607 1 As dxx 27 -0.188307 1 As dyy + 23 0.183126 1 As dzz + Vector 25 Occ=0.000000D+00 E= 4.869002D-01 - MO Center= 4.6D-16, 2.6D-16, 4.2D-16, r^2= 1.8D+00 + MO Center= 4.2D-17, -1.0D-16, -1.4D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.555236 1 As dxz 28 0.716439 1 As dyz - 25 -0.444700 1 As dxy 20 -0.367373 1 As dxz - 22 -0.169235 1 As dyz - + 25 1.611403 1 As dxy 28 0.588387 1 As dyz + 26 -0.432415 1 As dxz 19 -0.380640 1 As dxy + Vector 26 Occ=0.000000D+00 E= 4.869002D-01 - MO Center= 1.0D-15, 7.6D-17, -2.3D-16, r^2= 1.8D+00 + MO Center= 3.1D-17, 7.4D-16, 6.9D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.509686 1 As dxy 26 0.705398 1 As dxz - 28 -0.594191 1 As dyz 19 -0.356613 1 As dxy - 20 -0.166627 1 As dxz - + 28 1.668191 1 As dyz 25 -0.575691 1 As dxy + 22 -0.394054 1 As dyz + Vector 27 Occ=0.000000D+00 E= 4.869002D-01 - MO Center= 3.8D-16, 1.1D-15, 9.8D-16, r^2= 1.8D+00 + MO Center= 1.5D-16, -3.4D-18, -1.6D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.504477 1 As dyz 25 0.808017 1 As dxy - 26 -0.462015 1 As dxz 22 -0.355383 1 As dyz - 19 -0.190867 1 As dxy - + 26 1.710935 1 As dxz 25 0.449178 1 As dxy + 20 -0.404151 1 As dxz + Vector 28 Occ=0.000000D+00 E= 1.256381D+00 - MO Center= 1.7D-16, 1.0D-17, 3.1D-16, r^2= 2.5D+00 + MO Center= 1.3D-16, -1.7D-17, 4.7D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.392814 1 As s 24 -1.814500 1 As dxx @@ -67878,47 +82680,149 @@ set dft:direct F 4 0.798227 1 As s 3 -0.603797 1 As s 2 0.182924 1 As s 18 -0.152757 1 As dxx 21 -0.152757 1 As dyy 23 -0.152757 1 As dzz - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 8 9 11 - overlap 1.000 1.000 0.733 0.743 0.987 1.000 0.907 0.975 0.917 0.832 + beta 1 2 3 5 4 6 9 7 8 11 + overlap 1.000 1.000 0.907 0.909 0.997 1.000 0.883 0.883 0.994 0.887 alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 13 14 15 18 16 17 20 21 - overlap 0.832 0.986 0.974 0.985 1.000 0.892 0.885 0.929 0.989 0.989 + beta 10 13 12 14 15 17 18 16 20 21 + overlap 0.887 0.811 0.805 0.620 1.000 0.942 0.944 0.986 0.901 0.991 alpha 21 22 23 24 25 26 27 28 29 - beta 22 19 23 24 26 25 27 28 29 - overlap 0.991 1.000 0.999 0.999 0.769 0.919 0.835 1.000 1.000 + beta 22 19 23 24 25 27 26 28 29 + overlap 0.903 1.000 0.978 0.978 0.869 0.695 0.726 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7506 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.91E-4 2.93E-4 2.96E-4 4.94E-5 0.0 0.0 0.0 +dft: gues 1 1 1 6.40E-2 6.67E-2 6.80E-2 6.75E-2 6.76E-2 6.76E-2 6.76E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.62 0.66 0.68 0.69 0.69 0.69 0.11 0.0 0.0 0.0 +dft:xcrho 48 63 72 9.90E-2 0.10 0.11 0.10 0.11 0.11 1.53E-3 0.0 0.0 0.0 +dft:tabcd 48 63 72 0.13 0.15 0.16 0.15 0.15 0.16 2.17E-3 0.0 0.0 0.0 +dft:ebf 48 63 72 4.30E-2 4.47E-2 4.70E-2 4.45E-2 4.63E-2 4.79E-2 6.66E-4 0.0 0.0 0.0 +dft:excf 48 63 72 5.30E-2 5.60E-2 6.00E-2 5.50E-2 5.92E-2 6.13E-2 8.52E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 1.79E-3 1.79E-3 1.79E-3 1.38E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.36E-5 4.62E-5 4.89E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.75E-3 3.00E-3 1.50E-3 1.50E-3 1.50E-3 1.25E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 4.85E-3 4.85E-3 4.85E-3 8.09E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.62 0.66 0.69 0.69 0.69 0.69 0.11 0.0 0.0 0.0 +dft:dgemm 91 91 91 6.00E-3 6.00E-3 6.00E-3 3.73E-3 3.82E-3 3.85E-3 4.23E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 8.00E-3 1.00E-2 1.05E-2 1.05E-2 1.05E-2 1.05E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.71 0.75 0.78 0.79 0.79 0.79 0.79 0.0 0.0 0.0 +dft:total 1 1 1 0.73 0.77 0.79 0.80 0.80 0.80 0.80 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s - Task times cpu: 5.9s wall: 5.9s - - + Task times cpu: 0.8s wall: 0.8s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F T T T 0.000000 1.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -67937,19 +82841,22 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12h(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Range-Separation Parameters --------------------------- Alpha : 0.25 Beta : 0.11 Gamma : 0.49 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -67961,7 +82868,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 112 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -67976,7 +82883,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -67985,31 +82892,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-S12h (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.37999939 C8 coefficient - 1.08034183 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - - Range-Separation Parameters - --------------------------- - Alpha : 0.25 - Beta : 0.11 - Gamma : 0.49 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2233.62847735 - + Non-variational initial energy ------------------------------ @@ -68018,433 +82906,459 @@ set dft:direct F 2-e energy = 877.939308 HOMO = -0.161638 LUMO = -0.161638 + + Time after variat. SCF: 92.7 + Time prior to 1st pass: 92.7 - Time after variat. SCF: 989.9 - Time prior to 1st pass: 989.9 - - Grid_pts file = ./nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = ********* + Max. records in memory = 7 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.80 12799363 + Heap Space remaining (MW): 13.02 13020565 Stack Space remaining (MW): 13.11 13106865 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2235.2653003399 -2.24D+03 1.57D-02 3.45D-02 990.9 + d= 0,ls=0.0,diis 1 -2235.2652996847 -2.24D+03 1.57D-02 3.45D-02 92.8 4.70D-03 1.91D-02 - d= 0,ls=0.0,diis 2 -2235.2831748467 -1.79D-02 2.47D-03 1.50D-03 991.8 + d= 0,ls=0.0,diis 2 -2235.2831745492 -1.79D-02 2.47D-03 1.50D-03 93.0 2.37D-03 9.46D-04 - d= 0,ls=0.0,diis 3 -2235.2838769787 -7.02D-04 6.59D-04 1.43D-04 992.7 + d= 0,ls=0.0,diis 3 -2235.2838769889 -7.02D-04 6.58D-04 1.43D-04 93.1 3.38D-04 1.39D-04 - d= 0,ls=0.0,diis 4 -2235.2839370612 -6.01D-05 5.17D-05 7.40D-07 993.7 + d= 0,ls=0.0,diis 4 -2235.2839370613 -6.01D-05 5.17D-05 7.39D-07 93.2 1.04D-04 7.85D-07 - d= 0,ls=0.0,diis 5 -2235.2839377422 -6.81D-07 4.94D-06 3.99D-09 994.6 + d= 0,ls=0.0,diis 5 -2235.2839377421 -6.81D-07 4.94D-06 3.99D-09 93.3 1.47D-05 1.34D-08 - d= 0,ls=0.0,diis 6 -2235.2839377517 -9.47D-09 3.34D-07 1.93D-11 995.6 - 3.20D-07 5.42D-12 + d= 0,ls=0.0,diis 6 -2235.2839377516 -9.46D-09 3.34D-07 1.93D-11 93.4 + 3.20D-07 5.44D-12 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -2235.283937751695 - One electron energy = -3111.455075938036 - Coulomb energy = 958.968964779348 - Exchange-Corr. energy = -82.797826593007 + Total DFT energy = -2235.283937751553 + One electron energy = -3111.455076090318 + Coulomb energy = 958.968964937924 + Exchange-Corr. energy = -82.797826599159 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 33.000000010393 - Total iterative time = 5.7s - + Total iterative time = 0.7s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 5 Occ=1.000000D+00 E=-4.834842D+01 - MO Center= 1.1D-17, -3.0D-17, -1.9D-17, r^2= 1.1D-02 + MO Center= 6.6D-17, -2.4D-18, -1.6D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.898099 1 As pz 6 -0.365391 1 As px - 7 0.214284 1 As py - + 6 0.964197 1 As px 8 -0.232613 1 As pz + Vector 6 Occ=1.000000D+00 E=-7.198009D+00 - MO Center= -5.4D-17, -1.2D-16, -4.0D-17, r^2= 1.2D-01 + MO Center= -9.5D-17, 4.4D-18, 7.4D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.149287 1 As s 2 -0.486520 1 As s - + Vector 7 Occ=1.000000D+00 E=-5.222613D+00 - MO Center= -1.1D-16, 7.5D-17, -2.3D-16, r^2= 1.3D-01 + MO Center= -1.7D-16, -4.1D-17, 4.9D-17, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.024941 1 As pz 8 0.409668 1 As pz - 10 0.315964 1 As py 9 0.159314 1 As px - + 10 0.890001 1 As py 9 0.562004 1 As px + 7 0.355732 1 As py 11 0.260322 1 As pz + 6 0.224632 1 As px + Vector 8 Occ=1.000000D+00 E=-5.222613D+00 - MO Center= -2.5D-16, 3.7D-16, 1.3D-16, r^2= 1.3D-01 + MO Center= -1.4D-16, -5.0D-17, -4.1D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.998534 1 As py 7 0.399113 1 As py - 11 -0.345637 1 As pz 9 0.243276 1 As px - + 11 1.043292 1 As pz 8 0.417002 1 As pz + 10 -0.294956 1 As py + Vector 9 Occ=1.000000D+00 E=-5.222613D+00 - MO Center= -5.4D-16, -6.0D-17, 1.3D-16, r^2= 1.3D-01 + MO Center= -7.6D-17, -8.5D-17, 2.0D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.044583 1 As px 6 0.417519 1 As px - 10 -0.280741 1 As py - + 9 0.927150 1 As px 10 -0.544626 1 As py + 6 0.370581 1 As px 7 -0.217686 1 As py + Vector 10 Occ=1.000000D+00 E=-1.748568D+00 - MO Center= -6.2D-19, 5.4D-18, -3.4D-17, r^2= 1.6D-01 + MO Center= -3.6D-18, 9.7D-17, -1.0D-18, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.714577 1 As dyz - + 21 0.910969 1 As dyy 18 -0.791966 1 As dxx + Vector 11 Occ=1.000000D+00 E=-1.748568D+00 - MO Center= 1.1D-16, -4.8D-18, -9.6D-18, r^2= 1.6D-01 + MO Center= -1.5D-18, 7.7D-17, 1.8D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.707736 1 As dxz 19 0.157846 1 As dxy - + 23 0.949466 1 As dzz 18 -0.580536 1 As dxx + 22 0.408311 1 As dyz 21 -0.368930 1 As dyy + 20 0.154712 1 As dxz + Vector 12 Occ=1.000000D+00 E=-1.748568D+00 - MO Center= 3.6D-16, -2.8D-16, 1.5D-17, r^2= 1.6D-01 + MO Center= 4.9D-17, -1.1D-16, -5.3D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.706625 1 As dxy 20 -0.160481 1 As dxz - + 22 1.547569 1 As dyz 19 -0.616477 1 As dxy + 23 -0.238582 1 As dzz + Vector 13 Occ=1.000000D+00 E=-1.748568D+00 - MO Center= 2.7D-16, -1.9D-16, 1.8D-17, r^2= 1.6D-01 + MO Center= 6.6D-17, -8.7D-17, -1.9D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.895836 1 As dxx 21 -0.812807 1 As dyy - + 20 1.541976 1 As dxz 19 0.694075 1 As dxy + 22 0.239331 1 As dyz + Vector 14 Occ=1.000000D+00 E=-1.748568D+00 - MO Center= -2.5D-17, 1.4D-17, 1.7D-16, r^2= 1.6D-01 + MO Center= 1.9D-16, -7.8D-17, 8.6D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.987243 1 As dzz 21 -0.565707 1 As dyy - 18 -0.421536 1 As dxx - + 19 1.441441 1 As dxy 20 -0.737577 1 As dxz + 22 0.569228 1 As dyz + Vector 15 Occ=1.000000D+00 E=-6.440976D-01 - MO Center= 9.5D-17, 3.7D-16, 2.5D-16, r^2= 1.3D+00 + MO Center= -8.4D-17, 1.7D-17, 3.4D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.629452 1 As s 5 0.429442 1 As s 3 -0.406616 1 As s - + Vector 16 Occ=1.000000D+00 E=-2.776737D-01 - MO Center= -5.2D-16, -2.4D-16, -4.2D-16, r^2= 2.1D+00 + MO Center= -3.4D-16, -3.9D-16, -3.8D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.571480 1 As pz 12 0.532799 1 As px - 13 0.278245 1 As py 11 -0.224798 1 As pz - 9 -0.209582 1 As px 17 -0.205832 1 As pz - 15 -0.191900 1 As px - + 14 0.823401 1 As pz 11 -0.323894 1 As pz + 17 -0.296567 1 As pz + Vector 17 Occ=1.000000D+00 E=-2.776737D-01 - MO Center= 3.7D-17, 2.5D-16, -6.3D-17, r^2= 2.1D+00 + MO Center= 4.7D-16, 2.7D-16, -1.1D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.610553 1 As px 13 -0.431381 1 As py - 14 -0.359194 1 As pz 9 -0.240167 1 As px - 15 -0.219905 1 As px 10 0.169688 1 As py - 16 0.155372 1 As py - + 13 0.779302 1 As py 10 -0.306547 1 As py + 16 -0.280684 1 As py 12 0.266416 1 As px + Vector 18 Occ=1.000000D+00 E=-2.776737D-01 - MO Center= -3.1D-16, 2.9D-16, -2.6D-16, r^2= 2.1D+00 + MO Center= -2.3D-16, 8.0D-17, 6.7D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.651440 1 As py 14 -0.481949 1 As pz - 10 -0.256251 1 As py 16 -0.234631 1 As py - 11 0.189580 1 As pz 12 0.176735 1 As px - 17 0.173585 1 As pz - + 12 0.783956 1 As px 9 -0.308378 1 As px + 15 -0.282360 1 As px 13 -0.270182 1 As py + Vector 19 Occ=0.000000D+00 E= 1.965440D-01 - MO Center= 1.2D-13, -5.3D-14, 2.5D-13, r^2= 4.1D+00 + MO Center= 8.4D-14, -2.0D-13, 1.0D-12, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.132071 1 As s 4 -1.740569 1 As s 24 -0.599091 1 As dxx 27 -0.599091 1 As dyy 29 -0.599091 1 As dzz - + Vector 20 Occ=0.000000D+00 E= 1.986575D-01 - MO Center= -2.5D-14, 3.5D-15, 9.3D-15, r^2= 5.5D+00 + MO Center= -1.1D-13, -2.2D-15, -4.3D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.188332 1 As px 12 1.040734 1 As px - 17 -0.459167 1 As pz 14 -0.402136 1 As pz - 9 -0.285404 1 As px 16 -0.161701 1 As py - + 15 1.283198 1 As px 12 1.123817 1 As px + 9 -0.308188 1 As px + Vector 21 Occ=0.000000D+00 E= 1.986575D-01 - MO Center= -2.3D-15, 1.3D-13, -5.3D-14, r^2= 5.5D+00 + MO Center= 3.4D-14, 8.1D-14, -1.0D-12, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.193495 1 As py 13 1.045255 1 As py - 17 -0.473563 1 As pz 14 -0.414744 1 As pz - 10 -0.286644 1 As py - + 17 1.279691 1 As pz 14 1.120746 1 As pz + 11 -0.307346 1 As pz + Vector 22 Occ=0.000000D+00 E= 1.986575D-01 - MO Center= -9.1D-14, -8.3D-14, -2.1D-13, r^2= 5.5D+00 + MO Center= -2.9D-15, 1.2D-13, 8.8D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.101825 1 As pz 14 0.964972 1 As pz - 15 0.486372 1 As px 16 0.445576 1 As py - 12 0.425962 1 As px 13 0.390233 1 As py - 11 -0.264627 1 As pz - + 16 1.280122 1 As py 13 1.121123 1 As py + 10 -0.307449 1 As py + Vector 23 Occ=0.000000D+00 E= 3.895384D-01 - MO Center= -3.0D-16, -5.3D-17, 2.7D-16, r^2= 1.8D+00 + MO Center= 2.3D-17, -1.0D-16, 6.3D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.705672 1 As dxz 25 -0.445366 1 As dxy - 20 -0.416982 1 As dxz - + 25 1.751811 1 As dxy 19 -0.428262 1 As dxy + 28 0.208276 1 As dyz + Vector 24 Occ=0.000000D+00 E= 3.895384D-01 - MO Center= 1.7D-16, -1.3D-16, -7.0D-17, r^2= 1.8D+00 + MO Center= -1.3D-16, 3.5D-18, -3.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.644098 1 As dxy 28 -0.525335 1 As dyz - 19 -0.401929 1 As dxy 26 0.385576 1 As dxz - + 26 1.745734 1 As dxz 20 -0.426776 1 As dxz + 28 -0.238354 1 As dyz 25 0.152939 1 As dxy + Vector 25 Occ=0.000000D+00 E= 3.895384D-01 - MO Center= -9.8D-17, -4.2D-16, 1.6D-16, r^2= 1.8D+00 + MO Center= -6.6D-17, -2.2D-16, 3.8D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.682636 1 As dyz 25 0.475895 1 As dxy - 22 -0.411351 1 As dyz 26 0.263896 1 As dxz - + 28 1.740015 1 As dyz 22 -0.425378 1 As dyz + 26 0.254034 1 As dxz 25 -0.188787 1 As dxy + Vector 26 Occ=0.000000D+00 E= 3.895384D-01 - MO Center= -1.9D-16, 1.8D-16, 9.2D-17, r^2= 1.8D+00 + MO Center= 1.0D-16, -1.2D-16, -5.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.013661 1 As dzz 27 -0.612695 1 As dyy - 24 -0.400966 1 As dxx 23 -0.247808 1 As dzz - + 24 1.018841 1 As dxx 27 -0.567483 1 As dyy + 29 -0.451358 1 As dzz 18 -0.249074 1 As dxx + Vector 27 Occ=0.000000D+00 E= 3.895384D-01 - MO Center= -1.2D-16, -1.2D-16, 2.0D-17, r^2= 1.8D+00 + MO Center= 2.7D-18, 2.5D-16, -6.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.938969 1 As dxx 27 -0.816792 1 As dyy - 18 -0.229548 1 As dxx 21 0.199679 1 As dyy - + 29 -0.915913 1 As dzz 27 0.848870 1 As dyy + 23 0.223911 1 As dzz 21 -0.207521 1 As dyy + Vector 28 Occ=0.000000D+00 E= 1.206627D+00 - MO Center= -1.8D-16, 1.5D-16, -1.8D-16, r^2= 2.5D+00 + MO Center= -3.1D-16, 1.9D-17, -2.8D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.417416 1 As s 24 -1.816789 1 As dxx 27 -1.816789 1 As dyy 29 -1.816789 1 As dzz 4 0.793578 1 As s 3 -0.616976 1 As s 2 0.182279 1 As s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 5 Occ=1.000000D+00 E=-4.834301D+01 - MO Center= -9.9D-18, -1.3D-17, 2.5D-17, r^2= 1.1D-02 + MO Center= 2.6D-17, -3.4D-17, -3.6D-17, r^2= 1.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.614812 1 As pz 7 0.605179 1 As py - 6 0.491695 1 As px - + 7 0.687858 1 As py 6 -0.563986 1 As px + 8 0.441327 1 As pz + Vector 6 Occ=1.000000D+00 E=-7.189476D+00 - MO Center= -1.6D-16, 4.9D-18, -2.7D-17, r^2= 1.2D-01 + MO Center= -1.1D-16, -4.8D-17, -4.3D-16, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.148405 1 As s 2 -0.486673 1 As s - + Vector 7 Occ=1.000000D+00 E=-5.211917D+00 - MO Center= -4.9D-17, -1.7D-16, 1.4D-16, r^2= 1.3D-01 + MO Center= 3.2D-17, -1.7D-16, -1.7D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.940231 1 As px 11 0.527147 1 As pz - 6 0.375805 1 As px 8 0.210697 1 As pz - + 9 0.921465 1 As px 10 -0.571647 1 As py + 6 0.368304 1 As px 7 -0.228484 1 As py + Vector 8 Occ=1.000000D+00 E=-5.211917D+00 - MO Center= -1.1D-16, 4.5D-18, -2.2D-16, r^2= 1.3D-01 + MO Center= -3.9D-17, -6.8D-18, 2.5D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.823811 1 As pz 9 -0.522166 1 As px - 10 -0.474221 1 As py 8 0.329272 1 As pz - 6 -0.208706 1 As px 7 -0.189543 1 As py - + 11 1.084285 1 As pz 8 0.433382 1 As pz + Vector 9 Occ=1.000000D+00 E=-5.211917D+00 - MO Center= -2.6D-16, -1.8D-16, 4.7D-17, r^2= 1.3D-01 + MO Center= 3.4D-17, -3.0D-17, -1.6D-16, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.968005 1 As py 11 0.468678 1 As pz - 7 0.386905 1 As py 8 0.187328 1 As pz - + 10 0.921641 1 As py 9 0.571474 1 As px + 7 0.368374 1 As py 6 0.228415 1 As px + Vector 10 Occ=1.000000D+00 E=-1.738331D+00 - MO Center= 1.0D-17, -2.3D-17, 9.7D-17, r^2= 1.6D-01 + MO Center= 9.5D-17, 9.7D-19, -2.8D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.671276 1 As dyz 20 0.306110 1 As dxz - 19 0.259350 1 As dxy - + 18 0.938142 1 As dxx 21 -0.749764 1 As dyy + 23 -0.188379 1 As dzz + Vector 11 Occ=1.000000D+00 E=-1.738331D+00 - MO Center= 2.4D-18, -3.5D-18, -3.8D-17, r^2= 1.6D-01 + MO Center= 8.2D-18, 1.2D-16, 1.6D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.686942 1 As dxz 22 -0.321633 1 As dyz - + 23 0.973508 1 As dzz 21 -0.650163 1 As dyy + 18 -0.323345 1 As dxx + Vector 12 Occ=1.000000D+00 E=-1.738331D+00 - MO Center= 9.2D-17, 4.6D-17, -1.7D-17, r^2= 1.6D-01 + MO Center= 4.2D-17, -1.3D-17, 4.1D-17, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.698079 1 As dxy 22 -0.241278 1 As dyz - + 20 1.628784 1 As dxz 19 -0.547478 1 As dxy + Vector 13 Occ=1.000000D+00 E=-1.738331D+00 - MO Center= 1.1D-16, -6.3D-19, 9.0D-18, r^2= 1.6D-01 + MO Center= -5.6D-17, 2.2D-17, -2.0D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.980198 1 As dxx 21 -0.625211 1 As dyy - 23 -0.354988 1 As dzz - + 22 1.631008 1 As dyz 19 0.514259 1 As dxy + 20 0.170347 1 As dxz + Vector 14 Occ=1.000000D+00 E=-1.738331D+00 - MO Center= 6.6D-18, -3.9D-17, -1.5D-16, r^2= 1.6D-01 + MO Center= -3.3D-16, -1.2D-17, 1.3D-16, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.926767 1 As dzz 21 -0.770283 1 As dyy - 18 -0.156484 1 As dxx - + 19 1.546529 1 As dxy 22 -0.542438 1 As dyz + 20 0.519114 1 As dxz + Vector 15 Occ=1.000000D+00 E=-5.169869D-01 - MO Center= -2.3D-16, -3.8D-16, -1.2D-16, r^2= 1.3D+00 + MO Center= 2.9D-16, 1.0D-16, 3.7D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.637410 1 As s 5 0.480498 1 As s 3 -0.429988 1 As s - - Vector 16 Occ=0.000000D+00 E=-8.622637D-02 - MO Center= 9.1D-16, 8.9D-16, 5.7D-16, r^2= 2.5D+00 + + Vector 16 Occ=0.000000D+00 E=-8.622636D-02 + MO Center= -3.5D-16, -3.2D-15, 4.0D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.522520 1 As pz 12 0.434428 1 As px - 17 -0.319891 1 As pz 15 -0.265960 1 As px - 11 -0.215581 1 As pz 13 -0.192481 1 As py - 9 -0.179236 1 As px - - Vector 17 Occ=0.000000D+00 E=-8.622637D-02 - MO Center= -1.8D-15, -1.6D-15, -7.6D-17, r^2= 2.5D+00 + 13 0.692301 1 As py 16 -0.423832 1 As py + 10 -0.285630 1 As py + + Vector 17 Occ=0.000000D+00 E=-8.622636D-02 + MO Center= 1.6D-15, 5.3D-15, 4.8D-14, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.555759 1 As px 14 -0.422093 1 As pz - 15 -0.340240 1 As px 17 0.258409 1 As pz - 9 -0.229295 1 As px 11 0.174147 1 As pz - - Vector 18 Occ=0.000000D+00 E=-8.622637D-02 - MO Center= 8.6D-17, -6.9D-15, -2.7D-15, r^2= 2.5D+00 + 14 0.700799 1 As pz 17 -0.429034 1 As pz + 11 -0.289136 1 As pz + + Vector 18 Occ=0.000000D+00 E=-8.622636D-02 + MO Center= -7.6D-16, 4.2D-17, 3.9D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.670807 1 As py 16 -0.410673 1 As py - 10 -0.276762 1 As py 14 0.218206 1 As pz - + 12 0.697252 1 As px 15 -0.426863 1 As px + 9 -0.287673 1 As px + Vector 19 Occ=0.000000D+00 E= 2.424534D-01 - MO Center= -4.0D-14, -5.1D-16, -2.9D-14, r^2= 4.1D+00 + MO Center= -4.3D-14, -1.7D-15, 3.2D-12, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.146293 1 As s 4 -1.735472 1 As s 24 -0.606817 1 As dxx 27 -0.606817 1 As dyy 29 -0.606817 1 As dzz - - Vector 20 Occ=0.000000D+00 E= 2.531048D-01 - MO Center= -6.2D-16, 5.6D-15, 3.0D-16, r^2= 5.1D+00 + + Vector 20 Occ=0.000000D+00 E= 2.531049D-01 + MO Center= 1.0D-14, 2.0D-16, 8.1D-17, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.236232 1 As py 13 1.196785 1 As py - 10 -0.338279 1 As py - - Vector 21 Occ=0.000000D+00 E= 2.531048D-01 - MO Center= 2.9D-15, 5.3D-16, -3.3D-15, r^2= 5.1D+00 + 15 1.245283 1 As px 12 1.205548 1 As px + 9 -0.340756 1 As px + + Vector 21 Occ=0.000000D+00 E= 2.531049D-01 + MO Center= 2.9D-14, 1.7D-13, -3.2D-12, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.964383 1 As pz 14 0.933611 1 As pz - 15 -0.775989 1 As px 12 -0.751228 1 As px - 11 -0.263892 1 As pz 9 0.212340 1 As px - - Vector 22 Occ=0.000000D+00 E= 2.531048D-01 - MO Center= 4.1D-14, 2.6D-15, 3.3D-14, r^2= 5.1D+00 + 17 1.243801 1 As pz 14 1.204113 1 As pz + 11 -0.340351 1 As pz + + Vector 22 Occ=0.000000D+00 E= 2.531049D-01 + MO Center= 3.1D-15, -1.6D-13, -8.6D-15, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.964768 1 As px 12 0.933984 1 As px - 17 0.785301 1 As pz 14 0.760243 1 As pz - 9 -0.263997 1 As px 11 -0.214888 1 As pz - + 16 1.243646 1 As py 13 1.203963 1 As py + 10 -0.340308 1 As py + Vector 23 Occ=0.000000D+00 E= 4.849279D-01 - MO Center= -9.3D-16, 6.5D-18, -4.1D-16, r^2= 1.8D+00 + MO Center= -2.5D-16, 6.7D-16, -3.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.664392 1 As dxz 25 -0.551196 1 As dxy - 20 -0.395207 1 As dxz 28 0.234824 1 As dyz - + 26 1.651835 1 As dxz 25 -0.443899 1 As dxy + 28 -0.422919 1 As dyz 20 -0.392226 1 As dxz + Vector 24 Occ=0.000000D+00 E= 4.849279D-01 - MO Center= -3.3D-16, 9.7D-16, 1.6D-16, r^2= 1.8D+00 + MO Center= -9.4D-16, -3.8D-16, -3.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.433424 1 As dxy 28 -0.848571 1 As dyz - 26 0.593898 1 As dxz 19 -0.340364 1 As dxy - 22 0.201492 1 As dyz - + 28 1.608744 1 As dyz 26 0.542824 1 As dxz + 25 0.496177 1 As dxy 22 -0.381994 1 As dyz + Vector 25 Occ=0.000000D+00 E= 4.849279D-01 - MO Center= -1.0D-16, -1.0D-15, -9.6D-17, r^2= 1.8D+00 + MO Center= 1.2D-15, -1.3D-15, -6.5D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.534196 1 As dyz 25 0.876362 1 As dxy - 22 -0.364293 1 As dyz 19 -0.208091 1 As dxy - + 25 1.638949 1 As dxy 28 -0.601754 1 As dyz + 19 -0.389166 1 As dxy 26 0.284261 1 As dxz + Vector 26 Occ=0.000000D+00 E= 4.849279D-01 - MO Center= 3.9D-16, 1.0D-17, 4.2D-16, r^2= 1.8D+00 + MO Center= -8.8D-16, -1.3D-16, -2.1D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.966443 1 As dxx 29 -0.769262 1 As dzz - 18 -0.229480 1 As dxx 27 -0.197181 1 As dyy - 23 0.182660 1 As dzz - + 24 0.986157 1 As dxx 29 -0.708624 1 As dzz + 27 -0.277533 1 As dyy 18 -0.234161 1 As dxx + 23 0.168262 1 As dzz 26 -0.159776 1 As dxz + Vector 27 Occ=0.000000D+00 E= 4.849279D-01 - MO Center= -5.6D-16, -7.2D-16, 1.2D-15, r^2= 1.8D+00 + MO Center= 1.9D-16, -1.7D-15, -2.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.001460 1 As dyy 29 -0.671137 1 As dzz - 24 -0.330323 1 As dxx 21 -0.237795 1 As dyy - 23 0.159360 1 As dzz - + 27 0.982590 1 As dyy 29 -0.732688 1 As dzz + 24 -0.249902 1 As dxx 21 -0.233314 1 As dyy + 23 0.173976 1 As dzz + Vector 28 Occ=0.000000D+00 E= 1.253408D+00 - MO Center= 1.5D-16, 1.3D-16, -1.0D-16, r^2= 2.5D+00 + MO Center= 3.2D-16, 4.1D-17, -1.7D-14, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.398330 1 As s 24 -1.814877 1 As dxx 27 -1.814877 1 As dyy 29 -1.814877 1 As dzz 4 0.790522 1 As s 3 -0.608394 1 As s 2 0.180737 1 As s - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 9 8 7 10 - overlap 1.000 1.000 0.787 0.958 0.774 1.000 0.650 0.753 0.830 0.981 + beta 1 2 3 4 5 6 9 8 7 10 + overlap 1.000 1.000 0.752 0.683 0.689 1.000 0.974 0.963 0.989 0.951 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 17 19 21 - overlap 0.986 0.993 0.960 0.960 1.000 0.809 0.754 0.632 1.000 0.835 + beta 11 13 12 12 15 17 16 18 19 20 + overlap 0.907 0.740 0.719 0.674 1.000 0.994 0.980 0.980 1.000 0.994 alpha 21 22 23 24 25 26 27 28 29 - beta 20 22 23 24 25 27 26 28 29 - overlap 0.899 0.847 0.975 0.969 0.965 0.743 0.743 1.000 1.000 + beta 21 22 25 23 24 26 27 28 29 + overlap 0.994 0.994 0.866 0.932 0.909 0.947 0.951 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.86E-4 2.87E-4 2.89E-4 4.82E-5 0.0 0.0 0.0 +dft: gues 1 1 1 5.80E-2 6.35E-2 6.90E-2 6.85E-2 6.85E-2 6.85E-2 6.85E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.64 0.67 0.69 0.69 0.69 0.69 0.12 0.0 0.0 0.0 +dft:xcrho 24 61 90 9.50E-2 0.10 0.12 0.10 0.11 0.11 1.24E-3 0.0 0.0 0.0 +dft:tabcd 24 61 90 0.14 0.15 0.16 0.15 0.15 0.16 1.78E-3 0.0 0.0 0.0 +dft:ebf 24 61 90 4.10E-2 4.55E-2 5.00E-2 4.47E-2 4.68E-2 4.97E-2 5.52E-4 0.0 0.0 0.0 +dft:excf 24 61 90 5.40E-2 5.50E-2 5.70E-2 5.65E-2 5.87E-2 6.12E-2 6.80E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 1.80E-3 1.80E-3 1.80E-3 1.39E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.67E-5 4.80E-5 5.15E-5 8.58E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.45E-3 1.45E-3 1.46E-3 1.21E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.75E-3 5.00E-3 4.86E-3 4.86E-3 4.86E-3 8.10E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.64 0.67 0.69 0.69 0.69 0.69 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.50E-3 5.00E-3 3.70E-3 3.79E-3 3.83E-3 4.21E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 7.00E-3 1.00E-2 9.51E-3 9.53E-3 9.54E-3 9.54E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.73 0.75 0.78 0.79 0.79 0.79 0.79 0.0 0.0 0.0 +dft:total 1 1 1 0.74 0.77 0.80 0.80 0.80 0.80 0.80 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.58D-04s - Task times cpu: 5.9s wall: 5.9s + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -68455,11 +83369,12 @@ set dft:direct F ------------------------------ create destroy get put acc scatter gather read&inc -calls: 2.69e+04 2.69e+04 3.09e+05 1.97e+05 8.39e+04 0 0 5.38e+04 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 8.82e+08 1.91e+08 5.64e+08 0.00e+00 0.00e+00 4.30e+05 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 437320 bytes +calls: 2.69e+04 2.69e+04 1.79e+05 1.04e+05 3.36e+04 0 0 1.69e+04 +number of processes/call 1.06e+00 1.07e+00 1.28e+00 0.00e+00 0.00e+00 +bytes total: 4.85e+08 1.60e+08 2.26e+08 0.00e+00 0.00e+00 1.35e+05 +bytes remote: 1.90e+07 1.21e+07 1.51e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 423864 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -68468,25 +83383,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 23 49 + maximum number of blocks 23 54 current total bytes 0 0 - maximum total bytes 5114208 22511264 - maximum total K-bytes 5115 22512 - maximum total M-bytes 6 23 - - - NWChem Input Module - ------------------- - - - - - + maximum total bytes 1771728 22511264 + maximum total K-bytes 1772 22512 + maximum total M-bytes 2 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong @@ -68494,23 +83402,25 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- + + AUTHORS + ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, - J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, + S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. Wong, Z. Zhang. + A. T. Wong, Z. Zhang. - Total times cpu: 995.6s wall: 997.6s + Total times cpu: 93.4s wall: 97.2s diff --git a/QA/tests/nwxc_nwdft_4n/nwxc_nwdft_4n.nw b/QA/tests/nwxc_nwdft_4n/nwxc_nwdft_4n.nw index 5eb3827df4..c8a139d8de 100644 --- a/QA/tests/nwxc_nwdft_4n/nwxc_nwdft_4n.nw +++ b/QA/tests/nwxc_nwdft_4n/nwxc_nwdft_4n.nw @@ -34,6 +34,7 @@ end # LDA exchange +set "dft:pstat" T dft mult 4 odft @@ -188,7 +189,7 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs dft mult 4 @@ -364,7 +365,7 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs # meta-GGA exchange @@ -1103,13 +1104,14 @@ dft mult 4 odft vectors input atomic - xc m11 + xc m11 hfexch + cam 0.25 cam_alpha 0.428 cam_beta 0.572 end task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs dft mult 4 @@ -1188,4 +1190,4 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs diff --git a/QA/tests/nwxc_nwdft_4n/nwxc_nwdft_4n.out b/QA/tests/nwxc_nwdft_4n/nwxc_nwdft_4n.out index 8e6d292838..585acbeb4d 100644 --- a/QA/tests/nwxc_nwdft_4n/nwxc_nwdft_4n.out +++ b/QA/tests/nwxc_nwdft_4n/nwxc_nwdft_4n.out @@ -1,6 +1,6 @@ -All connections between all procs tested: SUCCESS argument 1 = nwxc_nwdft_4n.nw - +All connections between all procs tested: SUCCESS + ============================== echo of input deck ============================== @@ -40,6 +40,7 @@ end # LDA exchange +set "dft:pstat" T dft mult 4 odft @@ -50,6 +51,14 @@ task dft energy # GGA exchange +dft + mult 4 + odft + vectors input atomic + xc becke86b +end +task dft energy + dft mult 4 odft @@ -159,8 +168,8 @@ dft mult 4 odft vectors input atomic - xc xbnl07 -# cam 0.5 cam_alpha 0.0 cam_beta 1.0 + xc xbnl07 hfexch + cam 0.5 cam_alpha 0.0 cam_beta 1.0 end task dft energy @@ -169,8 +178,8 @@ dft odft direct vectors input atomic - xc xcamb88 -# cam 0.33 cam_alpha 0.19 cam_beta 0.46 + xc xcamb88 hfexch + cam 0.33 cam_alpha 0.19 cam_beta 0.46 end task dft energy @@ -179,12 +188,12 @@ dft odft direct vectors input atomic - xc xcamlsd -# cam 0.3 cam_alpha 0.5 cam_beta 0.5 + xc xcamlsd hfexch + cam 0.3 cam_alpha 0.5 cam_beta 0.5 end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F #unset int:cando_txs @@ -240,7 +249,7 @@ dft mult 4 odft vectors input atomic - xc xrevpbe + xc revpbe end task dft energy @@ -248,7 +257,7 @@ dft mult 4 odft vectors input atomic - xc xrpbe + xc rpbe end task dft energy @@ -345,7 +354,8 @@ dft mult 4 odft vectors input atomic - xc xm11 + xc xm11 hfexch + cam 0.25 cam_alpha 0.428 cam_beta 0.572 end task dft energy @@ -355,11 +365,11 @@ dft odft vectors input atomic xc xwpbe 1.00 hfexch 1.00 -# cam 0.3 cam_alpha 0.00 cam_beta 1.00 + cam 0.3 cam_alpha 0.00 cam_beta 1.00 end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F #unset int:cando_txs @@ -883,7 +893,7 @@ dft mult 4 odft vectors input atomic - xc revpbe + xc revpbe cpbe96 end task dft energy @@ -891,7 +901,7 @@ dft mult 4 odft vectors input atomic - xc rpbe + xc rpbe cpbe96 end task dft energy @@ -987,7 +997,7 @@ dft mult 4 odft vectors input atomic - xc pkzb99 + xc xpkzb99 cpkzb99 end task dft energy @@ -995,7 +1005,7 @@ dft mult 4 odft vectors input atomic - xc tpss03 + xc xtpss03 ctpss03 end task dft energy @@ -1100,11 +1110,12 @@ dft mult 4 odft vectors input atomic - xc m11 + xc m11 hfexch + cam 0.25 cam_alpha 0.428 cam_beta 0.572 end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F #unset int:cando_txs @@ -1191,26 +1202,26 @@ set dft:direct F - - + + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + Copyright (c) 1994-2013 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -1227,19 +1238,19 @@ set dft:direct F --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-trunk/QA/../bin/LINUX64/nwchem - date = Thu Mar 13 19:10:47 2014 + program = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../bin/LINUX64/nwchem + date = Thu May 14 18:46:27 2015 - compiled = Thu_Mar_13_19:02:23_2014 - source = /home/d3y133/nwchem-dev/nwchem-trunk + compiled = Thu_May_14_18:45:55_2015 + source = /home/d3y133/nwchem-dev/nwchem-trunk-multivar nwchem branch = Development nwchem revision = 23985 ga revision = 10292 input = nwxc_nwdft_4n.nw prefix = nwxc_dat. - data base = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.db + data base = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -1257,37 +1268,37 @@ set dft:direct F Directory information --------------------- - - 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir - - - - + + 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 N 7.0000 0.00000000 0.00000000 0.00000000 - + Atomic Mass ----------- - + N 14.003070 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -1296,16 +1307,17 @@ set dft:direct F X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 1 geometry N 0.00000000 0.00000000 0.00000000 - + library name resolved from: environment - library file name is: + library file name is: < + /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../src/basis/libraries/> Basis "ao basis" -> "" (cartesian) ----- @@ -1319,21 +1331,21 @@ set dft:direct F 1 S 3.68237810E+01 0.248212 1 S 1.16701150E+01 0.479827 1 S 3.85426040E+00 0.331801 - + 2 S 7.82956110E+00 -0.077667 2 S 6.87735100E-01 0.565460 - + 3 S 2.04038800E-01 1.000000 - + 4 P 2.68098410E+01 0.015466 4 P 6.06815400E+00 0.096440 4 P 1.76762560E+00 0.308361 4 P 5.46672700E-01 0.491160 - + 5 P 1.58728900E-01 1.000000 - + 6 D 7.00000000E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -1343,13 +1355,86 @@ set dft:direct F N user specified 6 15 3s2p1d - + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1367,12 +1452,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1384,7 +1468,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1399,7 +1483,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1408,17 +1492,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Slater Exchange (JC Slater, Phys.Rev. 81, 385 (1951) doi:10.1103/PhysRev.81.385) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -54.29651041 - + Non-variational initial energy ------------------------------ @@ -1427,312 +1506,427 @@ set dft:direct F 2-e energy = 19.991720 HOMO = -0.205286 LUMO = -0.205286 - + Time after variat. SCF: 0.1 Time prior to 1st pass: 0.1 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864112 + Heap Space remaining (MW): 12.94 12937892 Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -53.6619530288 -5.37D+01 3.13D-02 1.26D-01 0.1 + d= 0,ls=0.0,diis 1 -53.6619530244 -5.37D+01 3.13D-02 1.26D-01 0.1 2.27D-03 2.67D-02 - d= 0,ls=0.0,diis 2 -53.6809278157 -1.90D-02 1.45D-02 4.06D-02 0.2 + d= 0,ls=0.0,diis 2 -53.6809278093 -1.90D-02 1.45D-02 4.06D-02 0.1 8.21D-03 2.13D-02 - d= 0,ls=0.0,diis 3 -53.6977228069 -1.68D-02 2.83D-03 2.12D-03 0.2 + d= 0,ls=0.0,diis 3 -53.6977228070 -1.68D-02 2.83D-03 2.12D-03 0.1 4.38D-04 3.99D-04 - d= 0,ls=0.0,diis 4 -53.6984602558 -7.37D-04 1.65D-05 9.55D-07 0.2 + d= 0,ls=0.0,diis 4 -53.6984602557 -7.37D-04 1.65D-05 9.55D-07 0.1 2.24D-04 5.90D-06 - d= 0,ls=0.0,diis 5 -53.6984624087 -2.15D-06 2.45D-06 6.27D-10 0.3 + d= 0,ls=0.0,diis 5 -53.6984624086 -2.15D-06 2.45D-06 6.27D-10 0.1 1.29D-06 5.09D-10 - d= 0,ls=0.0,diis 6 -53.6984624090 -3.26D-10 3.22D-07 3.35D-11 0.3 + d= 0,ls=0.0,diis 6 -53.6984624089 -3.26D-10 3.22D-07 3.35D-11 0.1 1.74D-07 1.76D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -53.698462409028 - One electron energy = -73.757039361210 - Coulomb energy = 25.896988477267 - Exchange-Corr. energy = -5.838411525085 + Total DFT energy = -53.698462408876 + One electron energy = -73.757039361613 + Coulomb energy = 25.896988477896 + Exchange-Corr. energy = -5.838411525159 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 6.999999377647 - Total iterative time = 0.2s - + Total iterative time = 0.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.392434D+01 - MO Center= 6.5D-18, -6.0D-18, -8.0D-18, r^2= 2.0D-02 + MO Center= -8.6D-18, -1.4D-18, 5.1D-18, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996665 1 N s - + Vector 2 Occ=1.000000D+00 E=-6.816753D-01 - MO Center= 5.0D-17, 7.1D-17, 1.5D-16, r^2= 5.9D-01 + MO Center= 8.1D-17, 1.2D-16, 8.0D-17, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.584640 1 N s 3 0.503503 1 N s 1 -0.255578 1 N s - + Vector 3 Occ=1.000000D+00 E=-2.714489D-01 - MO Center= -1.4D-16, -1.7D-16, -6.5D-17, r^2= 7.5D-01 + MO Center= -1.7D-16, -7.9D-17, 3.5D-17, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.592922 1 N py 4 0.377078 1 N px - 6 0.327778 1 N pz 8 0.271241 1 N py - 7 0.172500 1 N px - + 4 0.711581 1 N px 7 0.325523 1 N px + 6 -0.219684 1 N pz 5 0.215811 1 N py + Vector 4 Occ=1.000000D+00 E=-2.714489D-01 - MO Center= -1.1D-16, 7.1D-17, -2.6D-18, r^2= 7.5D-01 + MO Center= 2.1D-17, -1.3D-16, -2.0D-16, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.574518 1 N px 5 -0.478661 1 N py - 7 0.262822 1 N px 8 -0.218971 1 N py - 6 0.204927 1 N pz - + 5 0.590749 1 N py 6 0.501604 1 N pz + 8 0.270247 1 N py 9 0.229466 1 N pz + Vector 5 Occ=1.000000D+00 E=-2.714489D-01 - MO Center= 8.3D-17, 7.3D-17, -8.5D-17, r^2= 7.5D-01 + MO Center= 3.5D-17, -6.1D-17, 1.5D-16, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.672123 1 N pz 4 -0.359060 1 N px - 9 0.307473 1 N pz 7 -0.164257 1 N px - + 6 0.548921 1 N pz 5 -0.453457 1 N py + 4 0.306993 1 N px 9 0.251112 1 N pz + 8 -0.207441 1 N py + Vector 6 Occ=0.000000D+00 E= 3.993861D-01 - MO Center= 1.1D-15, -5.1D-17, 2.4D-16, r^2= 2.1D+00 + MO Center= 3.0D-16, 4.8D-16, -1.7D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.075994 1 N px 4 -0.836380 1 N px - 9 0.199684 1 N pz 6 -0.155216 1 N pz - + 8 0.899053 1 N py 5 -0.698842 1 N py + 7 0.568148 1 N px 4 -0.441626 1 N px + 9 -0.264535 1 N pz 6 0.205625 1 N pz + Vector 7 Occ=0.000000D+00 E= 3.993861D-01 - MO Center= -1.2D-16, -1.6D-16, 4.3D-16, r^2= 2.1D+00 + MO Center= 1.3D-15, -1.0D-15, -6.7D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.037283 1 N pz 6 -0.806289 1 N pz - 8 -0.286040 1 N py 5 0.222341 1 N py - 7 -0.208068 1 N px 4 0.161733 1 N px - + 7 0.790135 1 N px 8 -0.625883 1 N py + 4 -0.614179 1 N px 5 0.486504 1 N py + 9 -0.430143 1 N pz 6 0.334354 1 N pz + Vector 8 Occ=0.000000D+00 E= 3.993861D-01 - MO Center= 2.4D-17, -2.1D-15, -5.6D-16, r^2= 2.1D+00 + MO Center= -4.3D-16, 7.6D-17, -8.2D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.056323 1 N py 5 -0.821089 1 N py - 9 0.291954 1 N pz 6 -0.226938 1 N pz - + 9 0.972658 1 N pz 6 -0.756056 1 N pz + 7 0.503945 1 N px 4 -0.391721 1 N px + Vector 9 Occ=0.000000D+00 E= 4.971983D-01 - MO Center= -1.1D-15, 2.2D-15, -2.7D-16, r^2= 1.8D+00 + MO Center= -1.4D-15, 2.4D-16, 1.6D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.976940 1 N s 2 -1.290966 1 N s 10 -0.309294 1 N dxx 13 -0.309294 1 N dyy 15 -0.309294 1 N dzz - + Vector 10 Occ=0.000000D+00 E= 1.405217D+00 - MO Center= 1.7D-17, 2.9D-16, 6.5D-17, r^2= 7.0D-01 + MO Center= -2.2D-17, -7.9D-18, -1.6D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.540951 1 N dyz 11 -0.600038 1 N dxy - 12 0.512178 1 N dxz - + 15 0.901455 1 N dzz 14 0.674186 1 N dyz + 13 -0.520242 1 N dyy 10 -0.381213 1 N dxx + 12 -0.284462 1 N dxz + Vector 11 Occ=0.000000D+00 E= 1.405217D+00 - MO Center= -4.2D-17, -2.3D-16, -1.2D-16, r^2= 7.0D-01 + MO Center= 1.5D-17, -4.1D-17, -9.8D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.403040 1 N dxy 14 0.764803 1 N dyz - 12 -0.640870 1 N dxz - + 14 1.248586 1 N dyz 12 -0.684354 1 N dxz + 10 0.541515 1 N dxx 15 -0.414380 1 N dzz + Vector 12 Occ=0.000000D+00 E= 1.405217D+00 - MO Center= -1.0D-16, -2.4D-17, -3.4D-17, r^2= 7.0D-01 + MO Center= 6.0D-17, 6.8D-17, 6.8D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.523834 1 N dxz 11 0.794401 1 N dxy - 14 -0.196630 1 N dyz - + 12 1.200697 1 N dxz 14 0.981033 1 N dyz + 13 0.417114 1 N dyy 10 -0.339978 1 N dxx + Vector 13 Occ=0.000000D+00 E= 1.405217D+00 - MO Center= 3.5D-18, 1.5D-17, 2.4D-17, r^2= 7.0D-01 + MO Center= -1.7D-17, 8.4D-17, 2.7D-19, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.992108 1 N dzz 10 -0.547511 1 N dxx - 13 -0.444597 1 N dyy 11 -0.186178 1 N dxy - + 12 1.001230 1 N dxz 13 -0.725956 1 N dyy + 10 0.666983 1 N dxx 11 0.177397 1 N dxy + Vector 14 Occ=0.000000D+00 E= 1.405217D+00 - MO Center= -1.1D-16, 1.2D-16, -3.7D-18, r^2= 7.0D-01 + MO Center= -3.3D-16, -6.0D-17, -9.1D-18, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.890767 1 N dyy 10 0.835591 1 N dxx - + 11 1.716344 1 N dxy + Vector 15 Occ=0.000000D+00 E= 2.709642D+00 - MO Center= 3.9D-17, 2.8D-17, 2.5D-17, r^2= 9.4D-01 + MO Center= 4.7D-17, 1.5D-17, 2.5D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.659117 1 N s 10 -1.268345 1 N dxx 13 -1.268345 1 N dyy 15 -1.268345 1 N dzz 2 1.196204 1 N s 1 -0.438538 1 N s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-1.385029D+01 - MO Center= 2.7D-18, -3.1D-18, -5.8D-18, r^2= 2.0D-02 + MO Center= 1.2D-18, 1.6D-17, -1.3D-18, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.998646 1 N s - + Vector 2 Occ=1.000000D+00 E=-4.769841D-01 - MO Center= 9.4D-17, 8.7D-17, 1.4D-16, r^2= 6.5D-01 + MO Center= 5.8D-18, -4.5D-17, 6.7D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.593496 1 N s 2 0.507772 1 N s 1 -0.246873 1 N s - + Vector 3 Occ=0.000000D+00 E=-7.943929D-02 - MO Center= 3.2D-17, -9.0D-17, 4.1D-19, r^2= 9.6D-01 + MO Center= -4.1D-17, 1.1D-18, -7.1D-17, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.656775 1 N py 8 0.466457 1 N py - + 6 0.651095 1 N pz 9 0.462422 1 N pz + 4 0.166818 1 N px + Vector 4 Occ=0.000000D+00 E=-7.943929D-02 - MO Center= -8.9D-17, 4.7D-18, -3.3D-17, r^2= 9.6D-01 + MO Center= -3.6D-17, 1.7D-17, 1.0D-18, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.611832 1 N px 7 0.434537 1 N px - 6 -0.251439 1 N pz 9 -0.178577 1 N pz - + 4 0.640874 1 N px 7 0.455163 1 N px + 6 -0.169349 1 N pz + Vector 5 Occ=0.000000D+00 E=-7.943929D-02 - MO Center= -8.7D-17, -2.9D-17, -2.3D-16, r^2= 9.6D-01 + MO Center= -1.0D-16, 5.0D-17, -1.2D-17, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.623385 1 N pz 9 0.442742 1 N pz - 4 0.240394 1 N px 7 0.170733 1 N px - + 5 0.662229 1 N py 8 0.470330 1 N py + Vector 6 Occ=0.000000D+00 E= 5.330229D-01 - MO Center= 8.7D-16, 1.7D-15, 4.0D-16, r^2= 1.9D+00 + MO Center= 2.2D-16, -4.4D-16, 6.6D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.913501 1 N py 5 -0.814925 1 N py - 7 0.467309 1 N px 4 -0.416882 1 N px - 9 0.213812 1 N pz 6 -0.190739 1 N pz - + 8 0.935317 1 N py 5 -0.834387 1 N py + 7 -0.449800 1 N px 4 0.401262 1 N px + Vector 7 Occ=0.000000D+00 E= 5.330229D-01 - MO Center= 1.6D-15, -8.8D-16, 2.0D-16, r^2= 1.9D+00 + MO Center= -1.9D-17, -2.4D-17, -1.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.916056 1 N px 4 -0.817205 1 N px - 8 -0.495856 1 N py 5 0.442348 1 N py - + 9 1.031286 1 N pz 6 -0.919999 1 N pz + 8 0.182140 1 N py 5 -0.162485 1 N py + Vector 8 Occ=0.000000D+00 E= 5.330229D-01 - MO Center= 5.6D-17, 3.6D-17, -2.6D-16, r^2= 1.9D+00 + MO Center= -5.4D-16, -2.3D-16, 8.0D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.019469 1 N pz 6 -0.909458 1 N pz - 7 -0.202582 1 N px 4 0.180722 1 N px - + 7 0.945730 1 N px 4 -0.843676 1 N px + 8 0.436559 1 N py 5 -0.389450 1 N py + Vector 9 Occ=0.000000D+00 E= 6.214041D-01 - MO Center= -2.4D-15, -7.9D-16, -3.1D-16, r^2= 1.7D+00 + MO Center= 3.3D-16, 6.7D-16, -1.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.984364 1 N s 2 -1.292808 1 N s 10 -0.336920 1 N dxx 13 -0.336920 1 N dyy 15 -0.336920 1 N dzz - + Vector 10 Occ=0.000000D+00 E= 1.586229D+00 - MO Center= -3.1D-18, -2.3D-17, 1.3D-18, r^2= 7.0D-01 + MO Center= 5.1D-17, -1.5D-18, 1.2D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.144409 1 N dyz 12 -1.003602 1 N dxz - 11 -0.811033 1 N dxy - + 12 1.224164 1 N dxz 10 -0.679539 1 N dxx + 13 0.431359 1 N dyy 11 -0.287261 1 N dxy + 15 0.248179 1 N dzz + Vector 11 Occ=0.000000D+00 E= 1.586229D+00 - MO Center= -2.3D-16, -5.4D-17, -1.6D-16, r^2= 7.0D-01 + MO Center= 1.9D-16, -8.7D-17, 5.7D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.400098 1 N dxz 14 0.731208 1 N dyz - 11 -0.707301 1 N dxy - + 15 -0.761106 1 N dzz 12 0.756718 1 N dxz + 10 0.616103 1 N dxx 11 -0.562289 1 N dxy + 14 -0.389133 1 N dyz + Vector 12 Occ=0.000000D+00 E= 1.586229D+00 - MO Center= -2.6D-16, -1.5D-16, -2.6D-16, r^2= 7.0D-01 + MO Center= -9.8D-17, 8.8D-17, -1.8D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.349916 1 N dxy 14 1.065329 1 N dyz - + 13 0.846475 1 N dyy 15 -0.593049 1 N dzz + 12 -0.547297 1 N dxz 14 0.543973 1 N dyz + 11 0.373702 1 N dxy 10 -0.253427 1 N dxx + Vector 13 Occ=0.000000D+00 E= 1.586229D+00 - MO Center= -1.3D-17, 2.4D-17, -2.7D-17, r^2= 7.0D-01 + MO Center= -4.0D-17, 1.4D-16, 4.7D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.920121 1 N dxx 13 -0.784722 1 N dyy - + 11 1.272885 1 N dxy 14 -1.139724 1 N dyz + 12 0.222516 1 N dxz + Vector 14 Occ=0.000000D+00 E= 1.586229D+00 - MO Center= -1.1D-17, 4.6D-17, 6.1D-18, r^2= 7.0D-01 + MO Center= 4.5D-17, -6.2D-18, 5.7D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.987977 1 N dzz 13 -0.611324 1 N dyy - 10 -0.376653 1 N dxx - + 14 1.119673 1 N dyz 11 0.917290 1 N dxy + 12 0.761415 1 N dxz 10 0.306057 1 N dxx + 13 -0.258083 1 N dyy + Vector 15 Occ=0.000000D+00 E= 2.893725D+00 - MO Center= 1.9D-17, 2.0D-17, 1.4D-17, r^2= 9.1D-01 + MO Center= 2.5D-17, 2.1D-17, 2.0D-18, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.620038 1 N s 10 -1.261274 1 N dxx 13 -1.261274 1 N dyy 15 -1.261274 1 N dzz 2 1.228923 1 N s 1 -0.438793 1 N s - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 7 8 6 9 11 - overlap 1.000 0.999 0.651 0.766 0.774 0.898 0.984 0.890 0.998 0.755 + beta 1 2 4 5 3 8 6 7 9 11 + overlap 1.000 0.999 0.892 0.739 0.803 0.831 0.759 0.881 0.998 0.840 alpha 11 12 13 14 15 - beta 12 10 14 13 15 - overlap 0.867 0.795 0.965 0.969 1.000 + beta 10 10 12 13 15 + overlap 0.622 0.756 0.729 0.698 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7528 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.77E-4 2.78E-4 2.81E-4 4.68E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.00E-2 1.37E-2 1.70E-2 2.53E-2 2.53E-2 2.53E-2 2.53E-2 0.0 0.0 0.0 +dft: xc 6 6 6 3.40E-2 3.60E-2 3.90E-2 4.06E-2 4.06E-2 4.06E-2 6.77E-3 0.0 0.0 0.0 +dft:xcrho 36 51 60 1.00E-3 3.75E-3 6.00E-3 5.79E-3 6.03E-3 6.60E-3 1.10E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 4.00E-3 5.25E-3 6.00E-3 3.62E-3 4.76E-3 6.05E-3 1.01E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 3.00E-3 4.25E-3 6.00E-3 2.74E-3 2.84E-3 3.08E-3 5.13E-5 0.0 0.0 0.0 +dft:excf 36 51 60 0.0 5.00E-4 1.00E-3 7.27E-4 7.66E-4 8.50E-4 1.42E-5 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.35E-4 6.37E-4 6.40E-4 4.92E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.61E-5 4.79E-5 7.99E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.11E-3 1.11E-3 1.11E-3 9.28E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.75E-3 3.00E-3 4.04E-3 4.04E-3 4.04E-3 6.74E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 3.50E-2 3.70E-2 4.00E-2 4.13E-2 4.13E-2 4.14E-2 6.89E-3 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.00E-3 3.00E-3 2.37E-3 2.44E-3 2.48E-3 2.72E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.50E-3 5.00E-3 5.08E-3 5.09E-3 5.10E-3 5.10E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.60E-2 6.52E-2 7.00E-2 8.64E-2 8.64E-2 8.64E-2 8.64E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.80E-2 7.85E-2 8.60E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.2s wall: 0.3s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F T T F 0.000000 1.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1750,12 +1944,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1986 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -1767,7 +1960,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1782,7 +1975,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1791,17 +1984,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Becke88 Exchange (AD Becke, Phys.Rev.A 38, 3098 (1988) doi:10.1103/PhysRevA.38.3098) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -54.29651041 - + Non-variational initial energy ------------------------------ @@ -1810,312 +1998,924 @@ set dft:direct F 2-e energy = 19.991720 HOMO = -0.205286 LUMO = -0.205286 - - Time after variat. SCF: 0.3 - Time prior to 1st pass: 0.3 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864112 + Heap Space remaining (MW): 12.94 12937892 Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.3482196992 -5.43D+01 3.39D-02 1.12D-01 0.4 + d= 0,ls=0.0,diis 1 -54.3548712958 -5.44D+01 3.39D-02 1.12D-01 0.2 + 3.67D-03 1.18D-02 + d= 0,ls=0.0,diis 2 -54.3729302632 -1.81D-02 1.43D-02 5.07D-02 0.2 + 7.95D-03 2.59D-02 + d= 0,ls=0.0,diis 3 -54.3946658787 -2.17D-02 1.05D-03 2.27D-04 0.2 + 4.39D-04 1.83D-05 + d= 0,ls=0.0,diis 4 -54.3947548956 -8.90D-05 7.58D-06 2.63D-07 0.2 + 1.18D-04 2.20D-06 + d= 0,ls=0.0,diis 5 -54.3947555828 -6.87D-07 2.20D-06 1.40D-09 0.2 + 1.06D-06 8.64D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.394755582791 + One electron energy = -73.853756427140 + Coulomb energy = 26.016719482817 + Exchange-Corr. energy = -6.557718638468 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999393589 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.411103D+01 + MO Center= -3.5D-18, -6.6D-18, -8.7D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999142 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.013409D-01 + MO Center= -1.1D-15, -9.6D-16, -9.3D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.600169 1 N s 3 0.494113 1 N s + 1 -0.254741 1 N s + + Vector 3 Occ=1.000000D+00 E=-2.804173D-01 + MO Center= -1.3D-16, -2.4D-16, 9.2D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.778308 1 N pz 9 0.349897 1 N pz + + Vector 4 Occ=1.000000D+00 E=-2.804173D-01 + MO Center= 1.0D-15, 8.7D-16, -7.1D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.582979 1 N px 5 0.515688 1 N py + 7 0.262085 1 N px 8 0.231834 1 N py + + Vector 5 Occ=1.000000D+00 E=-2.804173D-01 + MO Center= -1.9D-16, -1.3D-16, -1.9D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.583525 1 N py 4 -0.515869 1 N px + 8 0.262330 1 N py 7 -0.231915 1 N px + + Vector 6 Occ=0.000000D+00 E= 3.907440D-01 + MO Center= 1.7D-15, 3.4D-16, -3.4D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.976282 1 N pz 6 -0.754998 1 N pz + 7 -0.489970 1 N px 4 0.378914 1 N px + + Vector 7 Occ=0.000000D+00 E= 3.907440D-01 + MO Center= -4.6D-15, 1.7D-15, -2.1D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.942550 1 N px 4 -0.728912 1 N px + 9 0.434638 1 N pz 8 -0.356312 1 N py + 6 -0.336123 1 N pz 5 0.275551 1 N py + + Vector 8 Occ=0.000000D+00 E= 3.907440D-01 + MO Center= -2.2D-15, -8.0D-15, -2.0D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.032588 1 N py 5 -0.798542 1 N py + 7 0.275314 1 N px 9 0.249465 1 N pz + 4 -0.212911 1 N px 6 -0.192921 1 N pz + + Vector 9 Occ=0.000000D+00 E= 4.890455D-01 + MO Center= 5.0D-15, 5.9D-15, 7.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.977995 1 N s 2 -1.288307 1 N s + 10 -0.306972 1 N dxx 13 -0.306972 1 N dyy + 15 -0.306972 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.397021D+00 + MO Center= 7.2D-17, 1.6D-16, 4.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.833653 1 N dzz 14 0.788600 1 N dyz + 10 -0.588757 1 N dxx 12 0.301097 1 N dxz + 11 -0.290306 1 N dxy 13 -0.244896 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.397021D+00 + MO Center= 3.8D-16, -1.6D-16, 3.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.165680 1 N dxz 14 -0.874366 1 N dyz + 13 -0.524471 1 N dyy 10 0.300474 1 N dxx + 15 0.223996 1 N dzz 11 -0.213580 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.397021D+00 + MO Center= 7.0D-17, -3.8D-17, 9.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.260026 1 N dyz 10 0.608345 1 N dxx + 12 0.521891 1 N dxz 15 -0.316585 1 N dzz + 13 -0.291761 1 N dyy 11 0.170574 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.397021D+00 + MO Center= 1.7D-16, 8.5D-17, -1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.063806 1 N dxz 13 0.756773 1 N dyy + 10 -0.384805 1 N dxx 15 -0.371968 1 N dzz + 11 -0.359897 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.397021D+00 + MO Center= -1.0D-18, 3.9D-16, 1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.646659 1 N dxy 12 0.382723 1 N dxz + 10 -0.211946 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 2.687741D+00 + MO Center= -1.3D-17, -3.2D-17, -3.3D-18, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.660671 1 N s 10 -1.268904 1 N dxx + 13 -1.268904 1 N dyy 15 -1.268904 1 N dzz + 2 1.191434 1 N s 1 -0.433657 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.404890D+01 + MO Center= 3.7D-18, 1.7D-18, -2.9D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000642 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.019920D-01 + MO Center= -2.7D-16, -3.0D-16, -4.0D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.590634 1 N s 2 0.523350 1 N s + 1 -0.247390 1 N s + + Vector 3 Occ=0.000000D+00 E=-9.907041D-02 + MO Center= -4.3D-17, -1.1D-16, 1.9D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.653855 1 N pz 9 0.453521 1 N pz + 5 -0.182706 1 N py + + Vector 4 Occ=0.000000D+00 E=-9.907041D-02 + MO Center= -1.2D-16, 3.0D-16, 5.4D-17, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.634797 1 N py 8 0.440303 1 N py + 6 0.177582 1 N pz 4 -0.162496 1 N px + + Vector 5 Occ=0.000000D+00 E=-9.907041D-02 + MO Center= 3.7D-16, 7.6D-17, -5.8D-17, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.659168 1 N px 7 0.457207 1 N px + 5 0.156713 1 N py + + Vector 6 Occ=0.000000D+00 E= 5.058736D-01 + MO Center= -9.0D-17, 1.8D-16, -8.5D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.025965 1 N pz 6 -0.908188 1 N pz + 8 -0.206017 1 N py 5 0.182367 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.058736D-01 + MO Center= 3.3D-16, -1.0D-16, -4.8D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.978875 1 N px 4 -0.866504 1 N px + 8 -0.345861 1 N py 5 0.306158 1 N py + 9 -0.165289 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.058736D-01 + MO Center= -1.2D-15, -3.0D-15, -5.0D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.971120 1 N py 5 -0.859639 1 N py + 7 0.369933 1 N px 4 -0.327466 1 N px + 9 0.158785 1 N pz + + Vector 9 Occ=0.000000D+00 E= 5.979716D-01 + MO Center= 1.3D-15, 3.0D-15, 1.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.985886 1 N s 2 -1.291239 1 N s + 10 -0.335233 1 N dxx 13 -0.335233 1 N dyy + 15 -0.335233 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.574697D+00 + MO Center= 6.3D-17, 9.9D-17, -5.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.994247 1 N dyy 10 -0.574897 1 N dxx + 15 -0.419350 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.574697D+00 + MO Center= -3.5D-18, -3.6D-18, 4.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.903406 1 N dzz 10 -0.817131 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.574697D+00 + MO Center= 8.0D-17, 9.9D-17, 2.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.297983 1 N dyz 12 1.095791 1 N dxz + 11 -0.317815 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.574697D+00 + MO Center= 4.7D-17, -5.8D-17, 1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.067411 1 N dyz 12 1.011191 1 N dxz + 11 -0.909057 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.574697D+00 + MO Center= 9.1D-17, -6.8D-17, -3.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.437663 1 N dxy 12 0.881017 1 N dxz + 14 -0.393070 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.859505D+00 + MO Center= 1.1D-17, 3.6D-18, -2.0D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.619203 1 N s 10 -1.261677 1 N dxx + 13 -1.261677 1 N dyy 15 -1.261677 1 N dzz + 2 1.224046 1 N s 1 -0.434173 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 8 9 11 + overlap 1.000 0.999 0.961 0.876 0.852 0.839 0.839 0.986 0.998 0.859 + + + alpha 11 12 13 14 15 + beta 13 12 10 14 15 + overlap 0.783 0.723 0.741 0.905 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7529 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.23E-4 2.25E-4 4.50E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.00E-2 2.27E-2 2.40E-2 2.36E-2 2.36E-2 2.36E-2 2.36E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.40E-2 5.47E-2 5.60E-2 5.52E-2 5.52E-2 5.52E-2 1.10E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 8.00E-3 1.00E-2 1.20E-2 9.64E-3 9.93E-3 1.03E-2 2.06E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.10E-2 1.30E-2 1.60E-2 1.20E-2 1.24E-2 1.28E-2 2.56E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 4.00E-3 6.00E-3 7.00E-3 6.49E-3 6.65E-3 6.91E-3 1.38E-4 0.0 0.0 0.0 +dft:excf 30 42 50 2.00E-3 2.75E-3 5.00E-3 3.13E-3 3.26E-3 3.40E-3 6.81E-5 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.21E-4 5.24E-4 5.27E-4 4.79E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.84E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.05E-4 9.07E-4 9.08E-4 9.08E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.50E-3 3.00E-3 3.21E-3 3.21E-3 3.21E-3 6.42E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.40E-2 5.47E-2 5.60E-2 5.58E-2 5.58E-2 5.58E-2 1.12E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 1.90E-3 1.96E-3 1.99E-3 2.61E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 4.75E-3 5.00E-3 5.01E-3 5.03E-3 5.04E-3 5.04E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.40E-2 8.85E-2 9.20E-2 9.21E-2 9.21E-2 9.21E-2 9.21E-2 0.0 0.0 0.0 +dft:total 1 1 1 9.30E-2 9.92E-2 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 1.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 + + #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.94 12937892 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.3482193729 -5.43D+01 3.39D-02 1.12D-01 0.3 3.07D-03 8.85D-03 - d= 0,ls=0.0,diis 2 -54.3671434591 -1.89D-02 1.39D-02 4.89D-02 0.5 + d= 0,ls=0.0,diis 2 -54.3671430623 -1.89D-02 1.39D-02 4.89D-02 0.3 7.76D-03 2.54D-02 - d= 0,ls=0.0,diis 3 -54.3881733860 -2.10D-02 9.22D-04 1.55D-04 0.5 + d= 0,ls=0.0,diis 3 -54.3881733812 -2.10D-02 9.22D-04 1.55D-04 0.3 6.87D-04 3.80D-05 - d= 0,ls=0.0,diis 4 -54.3882512355 -7.78D-05 1.90D-05 1.94D-07 0.6 + d= 0,ls=0.0,diis 4 -54.3882512353 -7.79D-05 1.90D-05 1.94D-07 0.3 1.57D-04 3.19D-06 - d= 0,ls=0.0,diis 5 -54.3882522982 -1.06D-06 2.01D-06 1.47D-09 0.7 - 1.48D-06 1.33D-09 - d= 0,ls=0.0,diis 6 -54.3882522988 -6.68D-10 1.28D-07 3.70D-12 0.7 - 1.75D-08 6.96D-13 + d= 0,ls=0.0,diis 5 -54.3882522980 -1.06D-06 2.01D-06 1.48D-09 0.3 + 1.48D-06 1.34D-09 + d= 0,ls=0.0,diis 6 -54.3882522987 -6.69D-10 1.28D-07 3.71D-12 0.3 + 1.75D-08 6.97D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -54.388252298840 - One electron energy = -73.860039871033 - Coulomb energy = 26.024263816348 - Exchange-Corr. energy = -6.552476244155 + Total DFT energy = -54.388252298667 + One electron energy = -73.860039877866 + Coulomb energy = 26.024263824661 + Exchange-Corr. energy = -6.552476245462 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 6.999999398338 - Total iterative time = 0.4s - + Total iterative time = 0.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.410662D+01 - MO Center= -9.3D-18, 2.9D-18, 1.6D-17, r^2= 2.0D-02 + MO Center= 9.5D-19, 6.7D-18, 1.2D-18, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999065 1 N s - + Vector 2 Occ=1.000000D+00 E=-7.008815D-01 - MO Center= 3.3D-16, 1.0D-16, 1.3D-16, r^2= 5.8D-01 + MO Center= 2.8D-16, 3.4D-16, 2.5D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.599050 1 N s 3 0.494461 1 N s 1 -0.254640 1 N s - + Vector 3 Occ=1.000000D+00 E=-2.802836D-01 - MO Center= -4.5D-18, 7.7D-17, -2.3D-17, r^2= 7.4D-01 + MO Center= -1.6D-17, 2.3D-16, 4.6D-17, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.647018 1 N py 6 -0.383653 1 N pz - 8 0.289318 1 N py 4 -0.206189 1 N px - 9 -0.171552 1 N pz - + 6 0.552331 1 N pz 5 -0.413662 1 N py + 4 0.363525 1 N px 9 0.246978 1 N pz + 8 -0.184971 1 N py 7 0.162552 1 N px + Vector 4 Occ=1.000000D+00 E=-2.802836D-01 - MO Center= -2.7D-16, -8.0D-17, 5.5D-17, r^2= 7.4D-01 + MO Center= 1.6D-16, 3.4D-17, 1.1D-16, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.748318 1 N px 7 0.334614 1 N px - 5 0.216861 1 N py - + 4 0.568044 1 N px 6 -0.504986 1 N pz + 7 0.254004 1 N px 9 -0.225807 1 N pz + 5 -0.175074 1 N py + Vector 5 Occ=1.000000D+00 E=-2.802836D-01 - MO Center= 6.4D-17, -4.4D-17, -9.9D-17, r^2= 7.4D-01 + MO Center= -2.3D-16, -3.7D-16, -1.1D-16, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.678099 1 N pz 5 0.377723 1 N py - 9 0.303216 1 N pz 8 0.168901 1 N py - + 5 0.637628 1 N py 4 0.391806 1 N px + 8 0.285119 1 N py 6 0.219671 1 N pz + 7 0.175198 1 N px + Vector 6 Occ=0.000000D+00 E= 3.946296D-01 - MO Center= 3.4D-15, 3.9D-15, 4.3D-16, r^2= 2.1D+00 + MO Center= 1.5D-15, -2.8D-16, -1.0D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.826368 1 N py 7 0.717437 1 N px - 5 -0.638061 1 N py 4 -0.553952 1 N px - + 7 0.901323 1 N px 4 -0.695936 1 N px + 9 -0.607303 1 N pz 6 0.468915 1 N pz + 8 -0.155056 1 N py + Vector 7 Occ=0.000000D+00 E= 3.946296D-01 - MO Center= 3.8D-16, -2.9D-16, -6.4D-18, r^2= 2.1D+00 + MO Center= 1.1D-15, 9.7D-16, 1.3D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.829865 1 N px 8 -0.718478 1 N py - 4 -0.640761 1 N px 5 0.554756 1 N py - + 9 0.744065 1 N pz 7 0.595160 1 N px + 6 -0.574513 1 N pz 8 0.545338 1 N py + 4 -0.459539 1 N px 5 -0.421071 1 N py + Vector 8 Occ=0.000000D+00 E= 3.946296D-01 - MO Center= -1.4D-16, -2.4D-16, 3.5D-15, r^2= 2.1D+00 + MO Center= -3.2D-16, 1.5D-15, -8.4D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.094186 1 N pz 6 -0.844851 1 N pz - + 8 0.940110 1 N py 5 -0.725884 1 N py + 9 -0.531782 1 N pz 6 0.410603 1 N pz + 7 -0.196581 1 N px 4 0.151786 1 N px + Vector 9 Occ=0.000000D+00 E= 4.909619D-01 - MO Center= -3.6D-15, -3.3D-15, -3.8D-15, r^2= 1.8D+00 + MO Center= -2.5D-15, -2.5D-15, 4.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.975796 1 N s 2 -1.290007 1 N s 10 -0.305483 1 N dxx 13 -0.305483 1 N dyy 15 -0.305483 1 N dzz - + Vector 10 Occ=0.000000D+00 E= 1.396260D+00 - MO Center= -4.5D-17, -5.1D-17, -1.0D-16, r^2= 7.0D-01 + MO Center= -1.7D-16, 1.4D-16, 1.3D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.023757 1 N dxy 12 -1.022478 1 N dxz - 14 0.948262 1 N dyz - + 11 1.184529 1 N dxy 14 -0.806048 1 N dyz + 10 0.549185 1 N dxx 13 -0.368602 1 N dyy + 15 -0.180583 1 N dzz + Vector 11 Occ=0.000000D+00 E= 1.396260D+00 - MO Center= -7.2D-17, -3.4D-16, -1.4D-18, r^2= 7.0D-01 + MO Center= -2.7D-17, -5.1D-17, -1.6D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.434467 1 N dyz 11 -0.788935 1 N dxy - 12 0.533816 1 N dxz - + 14 1.217392 1 N dyz 12 -0.693589 1 N dxz + 11 0.673527 1 N dxy 15 -0.435413 1 N dzz + 13 0.277913 1 N dyy 10 0.157500 1 N dxx + Vector 12 Occ=0.000000D+00 E= 1.396260D+00 - MO Center= -9.1D-17, -1.6D-16, -1.9D-16, r^2= 7.0D-01 + MO Center= 5.0D-18, 9.0D-17, -2.1D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.277286 1 N dxz 11 1.149454 1 N dxy - + 15 -0.794429 1 N dzz 13 0.756900 1 N dyy + 14 -0.550281 1 N dyz 12 0.515378 1 N dxz + Vector 13 Occ=0.000000D+00 E= 1.396260D+00 - MO Center= 3.2D-17, 2.8D-17, 1.3D-16, r^2= 7.0D-01 + MO Center= 1.6D-16, -1.5D-16, -5.4D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.981982 1 N dzz 13 -0.645649 1 N dyy - 10 -0.336333 1 N dxx - + 11 1.052182 1 N dxy 12 0.761256 1 N dxz + 10 -0.655849 1 N dxx 15 0.356905 1 N dzz + 13 0.298944 1 N dyy + Vector 14 Occ=0.000000D+00 E= 1.396260D+00 - MO Center= -1.1D-16, -1.6D-16, -5.3D-17, r^2= 7.0D-01 + MO Center= 3.1D-16, 2.6D-16, -1.2D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.931004 1 N dxx 13 -0.757200 1 N dyy - 12 -0.184883 1 N dxz 15 -0.173804 1 N dzz - 14 -0.156148 1 N dyz - + 12 1.291044 1 N dxz 14 0.738787 1 N dyz + 10 0.491979 1 N dxx 13 -0.353032 1 N dyy + Vector 15 Occ=0.000000D+00 E= 2.687972D+00 - MO Center= -7.4D-18, -4.2D-17, -4.7D-17, r^2= 9.5D-01 + MO Center= -2.0D-17, -3.9D-17, 1.4D-17, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.663184 1 N s 10 -1.269264 1 N dxx 13 -1.269264 1 N dyy 15 -1.269264 1 N dzz 2 1.190157 1 N s 1 -0.433820 1 N s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-1.404370D+01 - MO Center= 6.7D-18, 1.7D-19, -1.9D-18, r^2= 2.0D-02 + MO Center= 9.5D-19, 9.4D-18, 1.7D-18, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000892 1 N s - + Vector 2 Occ=1.000000D+00 E=-4.991733D-01 - MO Center= 4.0D-16, 3.6D-16, 1.8D-16, r^2= 6.4D-01 + MO Center= 2.8D-16, 1.2D-16, 3.3D-16, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.584654 1 N s 2 0.521100 1 N s 1 -0.245979 1 N s - - Vector 3 Occ=0.000000D+00 E=-9.342803D-02 - MO Center= 1.0D-16, -1.3D-16, 2.0D-17, r^2= 9.5D-01 + + Vector 3 Occ=0.000000D+00 E=-9.342801D-02 + MO Center= -3.3D-16, -2.0D-16, -1.1D-16, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.624648 1 N py 8 0.436035 1 N py - 4 -0.258141 1 N px 7 -0.180195 1 N px - - Vector 4 Occ=0.000000D+00 E=-9.342803D-02 - MO Center= -5.9D-16, -1.8D-16, 1.4D-16, r^2= 9.5D-01 + 4 0.550183 1 N px 7 0.384054 1 N px + 5 0.327912 1 N py 8 0.228899 1 N py + 6 0.220101 1 N pz 9 0.153641 1 N pz + + Vector 4 Occ=0.000000D+00 E=-9.342801D-02 + MO Center= 7.0D-17, 1.7D-16, -1.7D-16, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.618214 1 N px 7 0.431544 1 N px - 5 0.246902 1 N py 8 0.172349 1 N py - - Vector 5 Occ=0.000000D+00 E=-9.342803D-02 - MO Center= -2.8D-17, -1.6D-17, -3.1D-16, r^2= 9.5D-01 + 6 0.619270 1 N pz 9 0.432281 1 N pz + 5 -0.257458 1 N py 8 -0.179718 1 N py + + Vector 5 Occ=0.000000D+00 E=-9.342801D-02 + MO Center= 1.3D-16, -1.2D-17, -1.1D-17, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.664303 1 N pz 9 0.463716 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.186465D-01 - MO Center= -1.6D-17, 1.7D-15, 6.9D-16, r^2= 1.9D+00 + 5 0.533723 1 N py 4 -0.383510 1 N px + 8 0.372565 1 N py 7 -0.267708 1 N px + 6 0.163498 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.186466D-01 + MO Center= 1.4D-16, -7.7D-16, 6.1D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.971664 1 N py 5 -0.861916 1 N py - 9 0.398871 1 N pz 6 -0.353819 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.186465D-01 - MO Center= 9.7D-16, 5.1D-16, -1.2D-15, r^2= 1.9D+00 + 8 0.802706 1 N py 5 -0.712041 1 N py + 9 -0.659131 1 N pz 6 0.584683 1 N pz + 7 -0.156814 1 N px + + Vector 7 Occ=0.000000D+00 E= 5.186466D-01 + MO Center= -2.2D-17, 2.3D-15, 2.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.776290 1 N pz 6 -0.688609 1 N pz - 7 -0.627755 1 N px 4 0.556851 1 N px - 8 -0.326616 1 N py 5 0.289725 1 N py - - Vector 8 Occ=0.000000D+00 E= 5.186465D-01 - MO Center= 1.2D-15, -3.4D-16, 8.3D-16, r^2= 1.9D+00 + 9 0.811826 1 N pz 6 -0.720131 1 N pz + 8 0.666573 1 N py 5 -0.591284 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.186466D-01 + MO Center= 1.8D-15, 2.0D-16, -1.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.842112 1 N px 4 -0.746997 1 N px - 9 0.584513 1 N pz 6 -0.518493 1 N pz - 8 -0.229285 1 N py 5 0.203388 1 N py - + 7 1.038648 1 N px 4 -0.921334 1 N px + Vector 9 Occ=0.000000D+00 E= 6.075531D-01 - MO Center= -2.0D-15, -1.8D-15, -2.7D-16, r^2= 1.7D+00 + MO Center= -2.1D-15, -1.8D-15, -3.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.986340 1 N s 2 -1.290833 1 N s 10 -0.335222 1 N dxx 13 -0.335222 1 N dyy 15 -0.335222 1 N dzz - + Vector 10 Occ=0.000000D+00 E= 1.572424D+00 - MO Center= -1.9D-16, -2.1D-16, -6.7D-17, r^2= 7.0D-01 + MO Center= -9.4D-17, 4.4D-17, -8.3D-19, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.604691 1 N dxy 12 0.625575 1 N dxz - + 10 0.805523 1 N dxx 15 -0.792965 1 N dzz + 11 -0.542693 1 N dxy 14 0.366871 1 N dyz + Vector 11 Occ=0.000000D+00 E= 1.572424D+00 - MO Center= -7.9D-17, -5.8D-17, 4.9D-17, r^2= 7.0D-01 + MO Center= 6.4D-17, 1.6D-16, 3.4D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.479570 1 N dxz 14 0.684034 1 N dyz - 11 -0.578791 1 N dxy - + 14 1.478695 1 N dyz 11 -0.587361 1 N dxy + 12 -0.366920 1 N dxz 15 0.313992 1 N dzz + 10 -0.254547 1 N dxx + Vector 12 Occ=0.000000D+00 E= 1.572424D+00 - MO Center= 2.6D-18, 5.9D-17, -1.8D-17, r^2= 7.0D-01 + MO Center= 2.7D-16, -9.7D-17, -2.1D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.590245 1 N dyz 12 -0.633221 1 N dxz - 11 0.263297 1 N dxy - + 13 0.886659 1 N dyy 12 0.700600 1 N dxz + 10 -0.480194 1 N dxx 15 -0.406466 1 N dzz + 11 -0.365711 1 N dxy + Vector 13 Occ=0.000000D+00 E= 1.572424D+00 - MO Center= -1.2D-16, 2.8D-17, 2.5D-18, r^2= 7.0D-01 + MO Center= 5.0D-17, -9.8D-17, 1.4D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.948390 1 N dxx 15 -0.729380 1 N dzz - 13 -0.219010 1 N dyy - + 12 1.308536 1 N dxz 11 -0.795999 1 N dxy + 13 -0.454126 1 N dyy 15 0.304817 1 N dzz + Vector 14 Occ=0.000000D+00 E= 1.572424D+00 - MO Center= 1.2D-18, -7.6D-17, -1.4D-17, r^2= 7.0D-01 + MO Center= -1.1D-16, -1.5D-16, -1.5D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.975495 1 N dyy 15 -0.677720 1 N dzz - 10 -0.297775 1 N dxx - + 11 1.262194 1 N dxy 14 0.810023 1 N dyz + 12 0.804370 1 N dxz 10 0.182919 1 N dxx + Vector 15 Occ=0.000000D+00 E= 2.868952D+00 - MO Center= 4.7D-17, 3.4D-17, -1.9D-17, r^2= 9.1D-01 + MO Center= -2.5D-17, -2.8D-18, -5.5D-18, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.620813 1 N s 10 -1.261705 1 N dxx 13 -1.261705 1 N dyy 15 -1.261705 1 N dzz 2 1.225433 1 N s 1 -0.434443 1 N s - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 8 7 9 12 - overlap 1.000 0.999 0.891 0.979 0.894 0.714 0.734 0.777 0.998 0.809 + beta 1 2 4 5 3 8 7 6 9 11 + overlap 1.000 0.999 0.779 0.741 0.889 0.842 0.833 0.979 0.998 0.735 alpha 11 12 13 14 15 - beta 11 10 14 13 15 - overlap 0.737 0.873 0.797 0.771 1.000 + beta 13 12 10 13 15 + overlap 0.681 0.769 0.748 0.698 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7528 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.65E-4 2.68E-4 2.71E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.00E-2 2.20E-2 2.30E-2 2.36E-2 2.36E-2 2.36E-2 2.36E-2 0.0 0.0 0.0 +dft: xc 6 6 6 6.50E-2 6.57E-2 6.70E-2 6.66E-2 6.66E-2 6.66E-2 1.11E-2 0.0 0.0 0.0 +dft:xcrho 42 51 60 1.10E-2 1.27E-2 1.50E-2 1.12E-2 1.20E-2 1.30E-2 2.17E-4 0.0 0.0 0.0 +dft:tabcd 42 51 60 1.30E-2 1.47E-2 1.70E-2 1.35E-2 1.50E-2 1.64E-2 2.74E-4 0.0 0.0 0.0 +dft:ebf 42 51 60 4.00E-3 7.00E-3 1.00E-2 6.90E-3 7.87E-3 8.62E-3 1.44E-4 0.0 0.0 0.0 +dft:excf 42 51 60 1.00E-3 3.25E-3 4.00E-3 3.41E-3 3.75E-3 4.09E-3 6.82E-5 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 6.19E-4 6.20E-4 6.22E-4 4.78E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.29E-5 4.44E-5 4.58E-5 7.63E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.12E-3 1.12E-3 1.12E-3 9.37E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.75E-3 3.00E-3 3.86E-3 3.86E-3 3.86E-3 6.44E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 6.50E-2 6.57E-2 6.70E-2 6.73E-2 6.73E-2 6.73E-2 1.12E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.75E-3 2.00E-3 2.31E-3 2.38E-3 2.41E-3 2.64E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.25E-3 5.00E-3 5.06E-3 5.07E-3 5.08E-3 5.08E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.40E-2 9.82E-2 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.10 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.5s wall: 0.5s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.194300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F T T F 0.000000 1.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2133,12 +2933,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -2150,7 +2950,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2165,7 +2965,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2174,18 +2974,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.19430000 Hartree-Fock Exchange - 1.00000000 B97 Exchange (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -54.29651041 - + Non-variational initial energy ------------------------------ @@ -2194,1458 +2988,1917 @@ set dft:direct F 2-e energy = 19.991720 HOMO = -0.205286 LUMO = -0.205286 + + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 + #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.94 12937892 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.2946079612 -5.43D+01 2.94D-02 1.02D-01 0.4 + 2.25D-03 3.39D-03 + d= 0,ls=0.0,diis 2 -54.3228135888 -2.82D-02 9.13D-03 2.44D-02 0.4 + 6.87D-03 1.89D-02 + d= 0,ls=0.0,diis 3 -54.3340708167 -1.13D-02 8.67D-04 7.13D-05 0.4 + 1.29D-03 2.07D-04 + d= 0,ls=0.0,diis 4 -54.3341992105 -1.28D-04 5.66D-05 1.47D-07 0.4 + 2.32D-04 7.54D-06 + d= 0,ls=0.0,diis 5 -54.3342017010 -2.49D-06 3.22D-06 2.64D-09 0.5 + 1.10D-06 1.40D-10 + d= 0,ls=0.0,diis 6 -54.3342017017 -6.43D-10 1.21D-07 5.00D-12 0.5 + 8.51D-08 2.54D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.334201701673 + One electron energy = -73.866299572207 + Coulomb energy = 26.033845619670 + Exchange-Corr. energy = -6.501747749136 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999401082 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.437891D+01 + MO Center= 3.1D-19, -4.9D-18, -7.3D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999545 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.875497D-01 + MO Center= -9.7D-17, -2.4D-17, -1.5D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.601764 1 N s 3 0.480145 1 N s + 1 -0.253345 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.309627D-01 + MO Center= 1.5D-17, -5.9D-17, -3.8D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.628168 1 N pz 4 0.453267 1 N px + 9 0.279947 1 N pz 7 0.202001 1 N px + + Vector 4 Occ=1.000000D+00 E=-3.309627D-01 + MO Center= -9.1D-17, 8.9D-17, -2.4D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.768832 1 N py 8 0.342635 1 N py + + Vector 5 Occ=1.000000D+00 E=-3.309627D-01 + MO Center= 4.3D-17, -8.4D-18, -1.2D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.621398 1 N px 6 -0.462930 1 N pz + 7 0.276930 1 N px 9 -0.206308 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.433292D-01 + MO Center= 1.2D-15, 1.1D-15, 1.2D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.838589 1 N px 8 0.704435 1 N py + 4 -0.646862 1 N px 5 -0.543380 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.433292D-01 + MO Center= 4.1D-16, -4.2D-16, -2.8D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.724630 1 N py 7 -0.656360 1 N px + 5 -0.558958 1 N py 4 0.506296 1 N px + 9 0.499952 1 N pz 6 -0.385648 1 N pz + + Vector 8 Occ=0.000000D+00 E= 4.433292D-01 + MO Center= 5.1D-16, -7.0D-16, 1.5D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.974427 1 N pz 6 -0.751644 1 N pz + 8 -0.429571 1 N py 5 0.331358 1 N py + 7 0.267972 1 N px 4 -0.206706 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.373317D-01 + MO Center= -2.0D-15, -1.0D-16, -1.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.986297 1 N s 2 -1.281254 1 N s + 10 -0.311717 1 N dxx 13 -0.311717 1 N dyy + 15 -0.311717 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.451729D+00 + MO Center= -8.9D-17, -3.9D-17, 1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.872174 1 N dzz 10 -0.757334 1 N dxx + 14 -0.483078 1 N dyz 11 -0.259572 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.451729D+00 + MO Center= 1.8D-16, 5.3D-17, -1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.863089 1 N dyy 12 0.587975 1 N dxz + 10 -0.504964 1 N dxx 11 0.449593 1 N dxy + 14 -0.442516 1 N dyz 15 -0.358125 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.451729D+00 + MO Center= -2.2D-17, -1.7D-17, -2.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.522205 1 N dyz 10 -0.402258 1 N dxx + 12 -0.362624 1 N dxz 13 0.276422 1 N dyy + 11 0.208051 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.451729D+00 + MO Center= -3.7D-16, 2.9D-16, 4.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.627231 1 N dxy 12 -0.316182 1 N dxz + 13 -0.253341 1 N dyy 14 -0.205462 1 N dyz + 15 0.192605 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.451729D+00 + MO Center= 7.1D-17, -2.8D-17, -1.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.555127 1 N dxz 14 0.459884 1 N dyz + 13 -0.318273 1 N dyy 15 0.241097 1 N dzz + 11 0.198301 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 2.780196D+00 + MO Center= -4.0D-17, 1.4D-17, -6.3D-18, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.654847 1 N s 10 -1.267740 1 N dxx + 13 -1.267740 1 N dyy 15 -1.267740 1 N dzz + 2 1.198222 1 N s 1 -0.433880 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.431580D+01 + MO Center= 1.2D-18, 2.0D-18, -3.6D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001835 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.390012D-01 + MO Center= 3.2D-16, 2.1D-16, 3.2D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.579945 1 N s 2 0.515197 1 N s + 1 -0.242880 1 N s + + Vector 3 Occ=0.000000D+00 E=-3.761191D-02 + MO Center= -4.5D-17, 3.8D-17, 3.5D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.447795 1 N py 4 0.425230 1 N px + 8 -0.384575 1 N py 7 0.365196 1 N px + + Vector 4 Occ=0.000000D+00 E=-3.761191D-02 + MO Center= -1.7D-16, -1.9D-16, 1.6D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.444996 1 N px 5 0.395058 1 N py + 7 0.382172 1 N px 8 0.339284 1 N py + 6 -0.178866 1 N pz 9 -0.153614 1 N pz + + Vector 5 Occ=0.000000D+00 E=-3.761191D-02 + MO Center= -2.1D-17, -8.8D-17, -3.1D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.591056 1 N pz 9 0.507611 1 N pz + 5 0.171739 1 N py + + Vector 6 Occ=0.000000D+00 E= 5.746516D-01 + MO Center= -1.2D-16, -8.7D-17, -1.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.696415 1 N pz 6 0.661694 1 N pz + 7 -0.580664 1 N px 4 0.551714 1 N px + 8 -0.468987 1 N py 5 0.445606 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.746516D-01 + MO Center= 2.1D-16, -1.6D-16, -5.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.764210 1 N px 4 0.726110 1 N px + 8 0.645915 1 N py 5 -0.613712 1 N py + 9 0.202212 1 N pz 6 -0.192131 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.746516D-01 + MO Center= 6.7D-16, 1.3D-15, -1.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.718491 1 N pz 6 0.682670 1 N pz + 8 0.636363 1 N py 5 -0.604637 1 N py + 7 0.347743 1 N px 4 -0.330406 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.422857D-01 + MO Center= -7.2D-16, -9.6D-16, 1.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.004773 1 N s 2 -1.276770 1 N s + 10 -0.350010 1 N dxx 13 -0.350010 1 N dyy + 15 -0.350010 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.634091D+00 + MO Center= -6.0D-17, 8.5D-17, 6.5D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.835598 1 N dyy 10 0.824486 1 N dxx + 12 -0.404069 1 N dxz 14 0.282357 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.634091D+00 + MO Center= 8.9D-17, 2.0D-16, -3.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.217840 1 N dyz 12 1.037416 1 N dxz + 11 -0.526642 1 N dxy 15 -0.232074 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.634091D+00 + MO Center= -3.3D-17, -5.4D-17, -1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.930024 1 N dzz 10 -0.537003 1 N dxx + 14 0.512202 1 N dyz 13 -0.393020 1 N dyy + 11 -0.322276 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.634091D+00 + MO Center= -5.5D-17, -1.8D-16, -9.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.482704 1 N dxy 12 0.792742 1 N dxz + 15 0.205863 1 N dzz 13 -0.203077 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.634091D+00 + MO Center= 1.1D-16, -1.5D-17, 1.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.081155 1 N dyz 12 1.055383 1 N dxz + 11 -0.647782 1 N dxy 13 -0.311408 1 N dyy + 15 0.196710 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.957721D+00 + MO Center= 1.7D-17, 2.3D-17, 1.6D-17, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.599666 1 N s 10 -1.257694 1 N dxx + 13 -1.257694 1 N dyy 15 -1.257694 1 N dzz + 2 1.242534 1 N s 1 -0.434636 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 8 9 12 + overlap 1.000 0.998 0.866 0.817 0.805 0.767 0.941 0.773 0.998 0.790 + + + alpha 11 12 13 14 15 + beta 10 14 13 11 15 + overlap 0.886 0.793 0.776 0.639 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7535 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.70E-4 2.71E-4 2.72E-4 4.53E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.10E-2 2.30E-2 2.40E-2 2.38E-2 2.38E-2 2.38E-2 2.38E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.10 0.10 0.10 0.11 0.11 0.11 1.76E-2 0.0 0.0 0.0 +dft:xcrho 36 51 78 7.00E-3 1.12E-2 1.30E-2 1.13E-2 1.19E-2 1.26E-2 1.61E-4 0.0 0.0 0.0 +dft:tabcd 36 51 78 1.30E-2 1.42E-2 1.60E-2 1.40E-2 1.48E-2 1.59E-2 2.03E-4 0.0 0.0 0.0 +dft:ebf 36 51 78 8.00E-3 1.00E-2 1.20E-2 7.46E-3 7.96E-3 8.58E-3 1.10E-4 0.0 0.0 0.0 +dft:excf 36 51 78 3.80E-2 4.02E-2 4.30E-2 3.77E-2 4.08E-2 4.45E-2 5.70E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 7.27E-4 7.29E-4 7.31E-4 5.62E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.53E-5 4.64E-5 4.77E-5 7.95E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.10E-3 1.10E-3 1.10E-3 9.19E-5 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.00E-3 5.00E-3 3.84E-3 3.84E-3 3.84E-3 6.40E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.10 0.10 0.11 0.11 0.11 0.11 1.78E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.00E-3 4.00E-3 2.29E-3 2.37E-3 2.39E-3 2.63E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.00E-3 5.00E-3 5.03E-3 5.05E-3 5.05E-3 5.05E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.13 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +dft:total 1 1 1 0.15 0.15 0.15 0.16 0.16 0.16 0.16 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 7.08D-05s + + + Task times cpu: 0.1s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F T T F 0.000000 1.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 + + #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.94 12937892 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.3173026362 -5.43D+01 2.92D-02 1.01D-01 0.5 + 2.36D-03 3.46D-03 + d= 0,ls=0.0,diis 2 -54.3456587485 -2.84D-02 8.91D-03 2.35D-02 0.5 + 6.82D-03 1.85D-02 + d= 0,ls=0.0,diis 3 -54.3565629324 -1.09D-02 8.48D-04 6.64D-05 0.6 + 1.32D-03 2.11D-04 + d= 0,ls=0.0,diis 4 -54.3566913165 -1.28D-04 5.73D-05 1.40D-07 0.6 + 2.24D-04 6.95D-06 + d= 0,ls=0.0,diis 5 -54.3566936315 -2.31D-06 3.36D-06 2.80D-09 0.6 + 1.27D-06 1.70D-10 + d= 0,ls=0.0,diis 6 -54.3566936322 -7.02D-10 1.22D-07 5.07D-12 0.6 + 8.21D-08 2.55D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.356693632173 + One electron energy = -73.864933958328 + Coulomb energy = 26.032446401915 + Exchange-Corr. energy = -6.524206075761 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999399350 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.440997D+01 + MO Center= -5.3D-18, -5.7D-18, -2.0D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999669 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.943253D-01 + MO Center= -2.2D-16, -9.0D-17, 4.1D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.602188 1 N s 3 0.480103 1 N s + 1 -0.253293 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.348864D-01 + MO Center= 9.5D-17, 8.3D-17, 2.8D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.597701 1 N px 5 0.494822 1 N py + 7 0.266883 1 N px 8 0.220946 1 N py + + Vector 4 Occ=1.000000D+00 E=-3.348864D-01 + MO Center= -5.2D-17, -9.3D-17, -8.9D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.753913 1 N pz 9 0.336634 1 N pz + 5 -0.192877 1 N py + + Vector 5 Occ=1.000000D+00 E=-3.348864D-01 + MO Center= -1.8D-17, -2.1D-17, -9.7D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.571605 1 N py 4 -0.498337 1 N px + 8 0.255231 1 N py 7 -0.222516 1 N px + 6 0.183603 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.457415D-01 + MO Center= 4.9D-16, -3.6D-16, -7.8D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.805572 1 N px 8 -0.728675 1 N py + 4 -0.621744 1 N px 5 0.562395 1 N py + 9 -0.159956 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.457415D-01 + MO Center= -5.1D-16, -6.6D-16, 4.0D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.783693 1 N py 7 0.618029 1 N px + 5 -0.604858 1 N py 4 -0.476997 1 N px + 9 -0.457566 1 N pz 6 0.353152 1 N pz + + Vector 8 Occ=0.000000D+00 E= 4.457415D-01 + MO Center= 9.7D-16, 5.9D-16, 2.2D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.985164 1 N pz 6 -0.760354 1 N pz + 7 0.417845 1 N px 4 -0.322494 1 N px + 8 0.245680 1 N py 5 -0.189617 1 N py + + Vector 9 Occ=0.000000D+00 E= 5.397924D-01 + MO Center= -8.0D-16, 4.9D-16, -2.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.987581 1 N s 2 -1.280281 1 N s + 10 -0.312639 1 N dxx 13 -0.312639 1 N dyy + 15 -0.312639 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.457300D+00 + MO Center= -2.8D-16, -6.4D-17, -8.6D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.901864 1 N dxx 13 -0.804186 1 N dyy + 12 0.231488 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.457300D+00 + MO Center= 6.2D-17, -1.2D-16, -2.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.964494 1 N dzz 13 -0.578644 1 N dyy + 11 0.398648 1 N dxy 10 -0.385850 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.457300D+00 + MO Center= -3.0D-16, -2.0D-16, -8.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.455348 1 N dxy 14 0.653763 1 N dyz + 12 0.606281 1 N dxz 15 -0.168739 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.457300D+00 + MO Center= -6.2D-19, -4.8D-17, 1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.600358 1 N dxz 11 -0.484201 1 N dxy + 14 -0.310689 1 N dyz 10 -0.180490 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.457300D+00 + MO Center= 4.5D-17, -1.2D-16, -1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.572035 1 N dyz 11 -0.696813 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 2.786916D+00 + MO Center= -5.8D-18, -1.9D-17, -9.8D-18, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.653316 1 N s 10 -1.267512 1 N dxx + 13 -1.267512 1 N dyy 15 -1.267512 1 N dzz + 2 1.199049 1 N s 1 -0.433667 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.434696D+01 + MO Center= 2.9D-18, 3.8D-18, -5.4D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001897 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.440640D-01 + MO Center= 3.5D-16, 2.9D-16, 4.1D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.580756 1 N s 2 0.516049 1 N s + 1 -0.243048 1 N s + + Vector 3 Occ=0.000000D+00 E=-3.540788D-02 + MO Center= 7.1D-17, -1.7D-16, 9.4D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.595814 1 N py 8 0.515824 1 N py + + Vector 4 Occ=0.000000D+00 E=-3.540788D-02 + MO Center= -2.8D-16, -1.2D-16, -4.6D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.502321 1 N pz 9 0.434883 1 N pz + 4 0.320455 1 N px 7 0.277433 1 N px + 5 0.168172 1 N py + + Vector 5 Occ=0.000000D+00 E=-3.540788D-02 + MO Center= -7.3D-17, 9.2D-17, 2.4D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.521190 1 N px 7 0.451219 1 N px + 6 -0.334121 1 N pz 9 -0.289265 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.762516D-01 + MO Center= 5.0D-16, -2.6D-16, 3.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.783005 1 N px 4 0.745973 1 N px + 9 -0.509895 1 N pz 6 0.485780 1 N pz + 8 0.408041 1 N py 5 -0.388743 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.762516D-01 + MO Center= 9.2D-16, 1.6D-15, -1.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.880024 1 N py 5 0.838403 1 N py + 7 -0.509059 1 N px 4 0.484983 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.762516D-01 + MO Center= -5.3D-16, 4.1D-16, 1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.879540 1 N pz 6 0.837942 1 N pz + 7 0.409084 1 N px 4 -0.389736 1 N px + 8 -0.314083 1 N py 5 0.299228 1 N py + + Vector 9 Occ=0.000000D+00 E= 6.428590D-01 + MO Center= -5.8D-16, -1.8D-15, -1.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.004889 1 N s 2 -1.276675 1 N s + 10 -0.350066 1 N dxx 13 -0.350066 1 N dyy + 15 -0.350066 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.638940D+00 + MO Center= -3.9D-16, -3.3D-17, 8.7D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.868684 1 N dxx 15 -0.647451 1 N dzz + 14 -0.470632 1 N dyz 11 0.440623 1 N dxy + 12 0.372638 1 N dxz 13 -0.221233 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.638940D+00 + MO Center= 1.6D-17, -2.1D-17, -1.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.221834 1 N dxy 12 0.629059 1 N dxz + 15 0.563410 1 N dzz 14 -0.376211 1 N dyz + 13 -0.347997 1 N dyy 10 -0.215413 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.638940D+00 + MO Center= 1.3D-16, 7.0D-17, -1.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.537102 1 N dxz 14 0.488965 1 N dyz + 11 -0.387136 1 N dxy 13 0.287635 1 N dyy + 15 -0.150026 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.638940D+00 + MO Center= -1.2D-16, -1.0D-16, -7.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.076807 1 N dxy 14 0.866624 1 N dyz + 13 0.551799 1 N dyy 15 -0.413603 1 N dzz + 12 -0.316471 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.638940D+00 + MO Center= 6.9D-17, -8.6D-17, -8.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.283296 1 N dyz 13 -0.665385 1 N dyy + 10 0.401186 1 N dxx 15 0.264199 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.960366D+00 + MO Center= 2.1D-17, 1.1D-17, 1.1D-17, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.599226 1 N s 10 -1.257677 1 N dxx + 13 -1.257677 1 N dyy 15 -1.257677 1 N dzz + 2 1.242277 1 N s 1 -0.434409 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 4 3 6 7 8 9 10 + overlap 1.000 0.998 0.644 0.743 0.738 0.744 0.914 0.680 0.998 0.714 + + + alpha 11 12 13 14 15 + beta 11 13 12 14 15 + overlap 0.694 0.726 0.842 0.730 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7535 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.69E-4 2.70E-4 2.73E-4 4.55E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.20E-2 2.35E-2 2.40E-2 2.36E-2 2.36E-2 2.36E-2 2.36E-2 0.0 0.0 0.0 +dft: xc 6 6 6 9.80E-2 0.10 0.10 0.10 0.10 0.10 1.72E-2 0.0 0.0 0.0 +dft:xcrho 36 51 66 9.00E-3 1.05E-2 1.20E-2 1.16E-2 1.20E-2 1.25E-2 1.90E-4 0.0 0.0 0.0 +dft:tabcd 36 51 66 1.40E-2 1.50E-2 1.70E-2 1.47E-2 1.49E-2 1.53E-2 2.32E-4 0.0 0.0 0.0 +dft:ebf 36 51 66 8.00E-3 8.50E-3 9.00E-3 7.84E-3 7.96E-3 8.08E-3 1.22E-4 0.0 0.0 0.0 +dft:excf 36 51 66 3.80E-2 4.02E-2 4.20E-2 3.96E-2 4.09E-2 4.26E-2 6.45E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 7.50E-4 1.00E-3 6.16E-4 6.17E-4 6.18E-4 4.76E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.29E-5 4.43E-5 4.55E-5 7.59E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.08E-3 1.08E-3 1.09E-3 9.05E-5 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.00E-3 5.00E-3 3.83E-3 3.83E-3 3.83E-3 6.39E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.10 0.10 0.10 0.10 0.10 0.10 1.73E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.75E-3 4.00E-3 2.27E-3 2.34E-3 2.37E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 3.00E-3 5.00E-3 4.97E-3 4.99E-3 4.99E-3 4.99E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.13 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +dft:total 1 1 1 0.14 0.15 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 1.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + mPW91 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 0.7 + Time prior to 1st pass: 0.7 + + #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.94 12937892 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.3447204590 -5.43D+01 3.40D-02 1.13D-01 0.7 + 3.30D-03 9.94D-03 + d= 0,ls=0.0,diis 2 -54.3635821203 -1.89D-02 1.41D-02 4.98D-02 0.7 + 7.86D-03 2.57D-02 + d= 0,ls=0.0,diis 3 -54.3849314798 -2.13D-02 9.93D-04 1.87D-04 0.7 + 5.36D-04 2.76D-05 + d= 0,ls=0.0,diis 4 -54.3850135143 -8.20D-05 7.74D-06 3.55D-07 0.7 + 1.42D-04 3.17D-06 + d= 0,ls=0.0,diis 5 -54.3850145007 -9.86D-07 2.09D-06 1.33D-09 0.7 + 1.13D-06 8.23D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.385014500662 + One electron energy = -73.861186355322 + Coulomb energy = 26.025531573457 + Exchange-Corr. energy = -6.549359718797 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999398430 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.410755D+01 + MO Center= -1.1D-17, -2.3D-18, -4.8D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999048 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.008040D-01 + MO Center= -1.3D-15, -1.6D-15, -1.6D-15, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.599209 1 N s 3 0.494486 1 N s + 1 -0.254692 1 N s + + Vector 3 Occ=1.000000D+00 E=-2.805128D-01 + MO Center= 1.6D-16, 1.8D-15, 9.8D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.665359 1 N py 6 0.387501 1 N pz + 8 0.297513 1 N py 9 0.173269 1 N pz + + Vector 4 Occ=1.000000D+00 E=-2.805128D-01 + MO Center= 8.7D-16, -5.1D-16, -8.0D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.747296 1 N px 7 0.334150 1 N px + 5 -0.198922 1 N py + + Vector 5 Occ=1.000000D+00 E=-2.805128D-01 + MO Center= -3.1D-16, -3.8D-16, 1.5D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.669226 1 N pz 5 -0.355063 1 N py + 9 0.299242 1 N pz 4 -0.185498 1 N px + 8 -0.158765 1 N py + + Vector 6 Occ=0.000000D+00 E= 3.935198D-01 + MO Center= -1.8D-15, -8.3D-16, 1.2D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.863548 1 N px 4 -0.666764 1 N px + 9 -0.560686 1 N pz 6 0.432918 1 N pz + 8 0.381002 1 N py 5 -0.294180 1 N py + + Vector 7 Occ=0.000000D+00 E= 3.935198D-01 + MO Center= 1.5D-15, -5.3D-15, -1.2D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.028820 1 N py 5 -0.794375 1 N py + 7 -0.295997 1 N px 9 0.243230 1 N pz + 4 0.228546 1 N px 6 -0.187803 1 N pz + + Vector 8 Occ=0.000000D+00 E= 3.935198D-01 + MO Center= -5.4D-15, 4.0D-16, -8.2D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.911985 1 N pz 6 -0.704164 1 N pz + 7 0.609850 1 N px 4 -0.470879 1 N px + + Vector 9 Occ=0.000000D+00 E= 4.909846D-01 + MO Center= 5.7D-15, 5.6D-15, 8.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.975844 1 N s 2 -1.289959 1 N s + 10 -0.305500 1 N dxx 13 -0.305500 1 N dyy + 15 -0.305500 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.396484D+00 + MO Center= 3.7D-17, 4.0D-16, -1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.799731 1 N dxx 13 -0.764090 1 N dyy + 14 0.617110 1 N dyz 12 -0.372472 1 N dxz + 11 -0.176333 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.396484D+00 + MO Center= 3.1D-16, 2.8D-16, 4.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.799150 1 N dzz 12 0.688877 1 N dxz + 14 0.632793 1 N dyz 11 -0.449913 1 N dxy + 10 -0.440438 1 N dxx 13 -0.358712 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.396484D+00 + MO Center= 2.6D-16, 2.0D-16, -3.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.118212 1 N dxz 14 0.852778 1 N dyz + 11 0.714556 1 N dxy 15 -0.412902 1 N dzz + 13 0.215373 1 N dyy 10 0.197529 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.396484D+00 + MO Center= -6.4D-18, 7.0D-17, 4.1D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.409912 1 N dxy 14 -0.552949 1 N dyz + 15 0.424955 1 N dzz 13 -0.415352 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.396484D+00 + MO Center= 2.0D-16, -7.2D-17, 2.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.088929 1 N dyz 12 1.065979 1 N dxz + 11 -0.517729 1 N dxy 10 0.356841 1 N dxx + 13 -0.261895 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.687785D+00 + MO Center= 1.4D-17, -5.9D-17, -1.9D-17, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.663120 1 N s 10 -1.269260 1 N dxx + 13 -1.269260 1 N dyy 15 -1.269260 1 N dzz + 2 1.190127 1 N s 1 -0.433829 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.404420D+01 + MO Center= 1.3D-18, 3.9D-19, -2.5D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000798 1 N s + + Vector 2 Occ=1.000000D+00 E=-4.995009D-01 + MO Center= -4.7D-16, -3.2D-16, -3.7D-16, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.586671 1 N s 2 0.521900 1 N s + 1 -0.246475 1 N s + + Vector 3 Occ=0.000000D+00 E=-9.547767D-02 + MO Center= 2.0D-17, 5.4D-17, -1.6D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.413211 1 N px 5 0.381868 1 N py + 6 -0.372773 1 N pz 7 0.291039 1 N px + 8 0.268963 1 N py 9 -0.262557 1 N pz + + Vector 4 Occ=0.000000D+00 E=-9.547767D-02 + MO Center= 2.7D-16, -1.0D-16, 1.4D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.494941 1 N px 6 0.448292 1 N pz + 7 0.348604 1 N px 9 0.315748 1 N pz + + Vector 5 Occ=0.000000D+00 E=-9.547767D-02 + MO Center= -5.3D-17, 8.5D-17, 8.5D-17, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.547822 1 N py 8 0.385850 1 N py + 6 0.340001 1 N pz 9 0.239474 1 N pz + 4 -0.199541 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.102323D-01 + MO Center= 1.2D-16, 2.9D-16, -5.0D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.897540 1 N pz 6 -0.798505 1 N pz + 8 -0.512003 1 N py 5 0.455508 1 N py + 7 -0.182130 1 N px 4 0.162034 1 N px + + Vector 7 Occ=0.000000D+00 E= 5.102323D-01 + MO Center= -3.3D-16, -1.8D-15, -1.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.885376 1 N py 5 -0.787682 1 N py + 9 0.538453 1 N pz 6 -0.479040 1 N pz + 7 0.164545 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.102323D-01 + MO Center= -2.3D-15, 5.4D-16, -1.8D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.020123 1 N px 4 -0.907561 1 N px + 8 -0.234222 1 N py 5 0.208378 1 N py + + Vector 9 Occ=0.000000D+00 E= 6.042589D-01 + MO Center= 2.9D-15, 1.0D-15, 1.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.987358 1 N s 2 -1.290082 1 N s + 10 -0.336131 1 N dxx 13 -0.336131 1 N dyy + 15 -0.336131 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.573614D+00 + MO Center= -2.2D-16, 2.3D-16, 1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.996545 1 N dxx 13 -0.540751 1 N dyy + 15 -0.455795 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.573614D+00 + MO Center= 4.3D-17, -3.0D-17, 2.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.807115 1 N dzz 13 0.767918 1 N dyy + 12 -0.691341 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.573614D+00 + MO Center= 3.8D-17, 2.9D-17, 1.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.341266 1 N dxz 11 0.812483 1 N dxy + 14 0.481622 1 N dyz 15 -0.303626 1 N dzz + 13 0.241746 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.573614D+00 + MO Center= -3.8D-18, 2.7D-16, -7.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.569692 1 N dyz 11 -0.699150 1 N dxy + 12 -0.185861 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.573614D+00 + MO Center= -1.4D-16, -3.4D-17, 7.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.350212 1 N dxy 12 -0.829340 1 N dxz + 14 0.531615 1 N dyz 13 -0.240646 1 N dyy + 15 0.210843 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.864411D+00 + MO Center= 1.9D-18, 6.9D-18, -8.2D-18, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.618836 1 N s 10 -1.261456 1 N dxx + 13 -1.261456 1 N dyy 15 -1.261456 1 N dzz + 2 1.225882 1 N s 1 -0.434400 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 6 9 10 + overlap 1.000 0.999 0.889 0.820 0.871 0.738 0.856 0.628 0.998 0.809 + + + alpha 11 12 13 14 15 + beta 11 12 14 14 15 + overlap 0.832 0.957 0.663 0.685 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7529 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.19E-4 2.22E-4 2.24E-4 4.48E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.20E-2 2.30E-2 2.40E-2 2.36E-2 2.36E-2 2.36E-2 2.36E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.30E-2 5.45E-2 5.70E-2 5.87E-2 5.87E-2 5.87E-2 1.17E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 8.00E-3 9.00E-3 1.10E-2 9.60E-3 9.92E-3 1.03E-2 2.06E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.20E-2 1.30E-2 1.40E-2 1.20E-2 1.28E-2 1.36E-2 2.73E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 6.00E-3 8.00E-3 9.00E-3 6.16E-3 6.64E-3 6.96E-3 1.39E-4 0.0 0.0 0.0 +dft:excf 30 42 50 2.00E-3 4.00E-3 5.00E-3 4.98E-3 5.18E-3 5.38E-3 1.08E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.19E-4 5.20E-4 5.23E-4 4.76E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.41E-5 3.71E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.02E-4 9.03E-4 9.04E-4 9.04E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.21E-3 3.21E-3 3.21E-3 6.41E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.40E-2 5.55E-2 5.80E-2 5.93E-2 5.93E-2 5.93E-2 1.19E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.75E-3 4.00E-3 1.91E-3 1.97E-3 2.00E-3 2.63E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 3.25E-3 5.00E-3 5.06E-3 5.07E-3 5.08E-3 5.08E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.20E-2 8.85E-2 9.40E-2 9.56E-2 9.56E-2 9.56E-2 9.56E-2 0.0 0.0 0.0 +dft:total 1 1 1 9.20E-2 9.95E-2 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.051510 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F T F 0.000000 1.431690 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.052 local + OPTX Exchange Functional 1.432 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + Time after variat. SCF: 0.8 Time prior to 1st pass: 0.8 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864112 + Heap Space remaining (MW): 12.94 12937892 Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.2946079702 -5.43D+01 2.94D-02 1.02D-01 0.9 - 2.25D-03 3.39D-03 - d= 0,ls=0.0,diis 2 -54.3228136004 -2.82D-02 9.13D-03 2.44D-02 1.0 - 6.87D-03 1.89D-02 - d= 0,ls=0.0,diis 3 -54.3340708173 -1.13D-02 8.67D-04 7.13D-05 1.0 - 1.29D-03 2.07D-04 - d= 0,ls=0.0,diis 4 -54.3341992106 -1.28D-04 5.66D-05 1.47D-07 1.1 - 2.32D-04 7.54D-06 - d= 0,ls=0.0,diis 5 -54.3342017012 -2.49D-06 3.22D-06 2.64D-09 1.2 - 1.10D-06 1.40D-10 - d= 0,ls=0.0,diis 6 -54.3342017018 -6.43D-10 1.21D-07 5.00D-12 1.2 - 8.51D-08 2.54D-12 - - - Total DFT energy = -54.334201701814 - One electron energy = -73.866299572093 - Coulomb energy = 26.033845619384 - Exchange-Corr. energy = -6.501747749105 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999401082 - - Total iterative time = 0.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.437891D+01 - MO Center= 1.2D-17, -2.3D-18, 7.6D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999545 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.875497D-01 - MO Center= -1.1D-16, -6.1D-17, -2.3D-16, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.601764 1 N s 3 0.480145 1 N s - 1 -0.253345 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.309627D-01 - MO Center= 7.3D-18, 7.8D-18, -5.6D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.572557 1 N py 6 0.432725 1 N pz - 4 -0.307101 1 N px 8 0.255164 1 N py - 9 0.192846 1 N pz - - Vector 4 Occ=1.000000D+00 E=-3.309627D-01 - MO Center= 4.1D-17, 3.8D-18, -5.4D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.613394 1 N px 5 0.453749 1 N py - 7 0.273363 1 N px 8 0.202216 1 N py - 6 -0.165055 1 N pz - - Vector 5 Occ=1.000000D+00 E=-3.309627D-01 - MO Center= -3.8D-18, 4.2D-17, 9.9D-18, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.628403 1 N pz 4 0.372586 1 N px - 9 0.280052 1 N pz 5 -0.275088 1 N py - 7 0.166045 1 N px - - Vector 6 Occ=0.000000D+00 E= 4.433292D-01 - MO Center= 4.6D-16, -1.4D-17, 1.6D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.084028 1 N px 4 -0.836187 1 N px - 8 -0.162763 1 N py - - Vector 7 Occ=0.000000D+00 E= 4.433292D-01 - MO Center= 3.2D-16, 2.0D-15, 3.0D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.075582 1 N py 5 -0.829672 1 N py - 9 0.161000 1 N pz 7 0.151824 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.433292D-01 - MO Center= -3.3D-16, -6.2D-16, 4.5D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.084291 1 N pz 6 -0.836390 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.373317D-01 - MO Center= -4.9D-16, -1.4D-15, -4.8D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.986297 1 N s 2 -1.281254 1 N s - 10 -0.311717 1 N dxx 13 -0.311717 1 N dyy - 15 -0.311717 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.451729D+00 - MO Center= -9.5D-17, 1.5D-16, -2.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.174104 1 N dxy 12 -1.086713 1 N dxz - 14 0.610758 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.451729D+00 - MO Center= -1.7D-17, 2.2D-17, 1.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.813555 1 N dzz 13 -0.649550 1 N dyy - 11 -0.639770 1 N dxy 14 0.607708 1 N dyz - 10 -0.164006 1 N dxx - - Vector 12 Occ=0.000000D+00 E= 1.451729D+00 - MO Center= 2.3D-17, 9.6D-17, 1.8D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.471015 1 N dyz 12 0.687272 1 N dxz - 15 -0.339342 1 N dzz 13 0.237298 1 N dyy - - Vector 13 Occ=0.000000D+00 E= 1.451729D+00 - MO Center= -2.0D-17, -2.0D-16, -2.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.160041 1 N dxz 11 1.100439 1 N dxy - 15 0.327366 1 N dzz 14 -0.302704 1 N dyz - 13 -0.250577 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.451729D+00 - MO Center= 3.7D-17, -6.3D-17, -8.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.977054 1 N dxx 13 -0.670020 1 N dyy - 15 -0.307034 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.780196D+00 - MO Center= -7.8D-18, -3.5D-18, -1.3D-17, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.654847 1 N s 10 -1.267740 1 N dxx - 13 -1.267740 1 N dyy 15 -1.267740 1 N dzz - 2 1.198222 1 N s 1 -0.433880 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.431580D+01 - MO Center= -9.1D-19, -7.0D-18, -6.9D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001835 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.390012D-01 - MO Center= 1.2D-16, 2.6D-16, 2.8D-16, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.579945 1 N s 2 0.515197 1 N s - 1 -0.242880 1 N s - - Vector 3 Occ=0.000000D+00 E=-3.761191D-02 - MO Center= 1.4D-17, -4.0D-16, 9.4D-18, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.620639 1 N py 8 0.533017 1 N py - - Vector 4 Occ=0.000000D+00 E=-3.761191D-02 - MO Center= -6.0D-17, 8.9D-17, -3.5D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.574922 1 N pz 9 0.493754 1 N pz - 4 0.233869 1 N px 7 0.200852 1 N px - - Vector 5 Occ=0.000000D+00 E=-3.761191D-02 - MO Center= -7.0D-17, -5.5D-19, 9.1D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.575640 1 N px 7 0.494371 1 N px - 6 -0.233851 1 N pz 9 -0.200836 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.746516D-01 - MO Center= -2.4D-16, 8.7D-16, -1.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.976346 1 N py 5 0.927669 1 N py - 7 0.273568 1 N px 4 -0.259929 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.746516D-01 - MO Center= 3.7D-15, 1.2D-15, 1.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.903505 1 N px 4 0.858461 1 N px - 9 -0.370081 1 N pz 6 0.351631 1 N pz - 8 -0.298044 1 N py 5 0.283185 1 N py - - Vector 8 Occ=0.000000D+00 E= 5.746516D-01 - MO Center= 2.4D-16, -2.2D-18, -5.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.943997 1 N pz 6 0.896933 1 N pz - 7 0.388524 1 N px 4 -0.369154 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.422857D-01 - MO Center= -3.7D-15, -2.1D-15, -8.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.004773 1 N s 2 -1.276770 1 N s - 10 -0.350010 1 N dxx 13 -0.350010 1 N dyy - 15 -0.350010 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.634091D+00 - MO Center= -3.6D-16, -3.7D-16, 3.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.476792 1 N dxy 14 -0.794177 1 N dyz - 12 -0.426636 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.634091D+00 - MO Center= 2.3D-16, -1.3D-17, -2.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.658291 1 N dxz 11 0.479849 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.634091D+00 - MO Center= -3.8D-17, -1.2D-16, -9.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.517490 1 N dyz 11 0.725834 1 N dxy - 12 -0.251200 1 N dxz 13 0.181465 1 N dyy - - Vector 13 Occ=0.000000D+00 E= 1.634091D+00 - MO Center= -3.2D-17, 1.6D-16, -1.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.883117 1 N dyy 15 -0.806308 1 N dzz - 14 -0.254490 1 N dyz 11 -0.244174 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.634091D+00 - MO Center= -3.7D-16, 1.0D-16, 5.3D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.995399 1 N dxx 15 -0.572653 1 N dzz - 13 -0.422745 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.957721D+00 - MO Center= 1.2D-17, 4.6D-17, 1.5D-17, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.599666 1 N s 10 -1.257694 1 N dxx - 13 -1.257694 1 N dyy 15 -1.257694 1 N dzz - 2 1.242534 1 N s 1 -0.434636 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 7 6 8 9 12 - overlap 1.000 0.998 0.744 0.801 0.927 0.839 0.869 0.928 0.998 0.660 - - - alpha 11 12 13 14 15 - beta 13 12 11 14 15 - overlap 0.811 0.744 0.794 0.954 0.999 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7535 (Exact = 3.7500) - - - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.5s wall: 0.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-1 Exchange (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 1.3 - Time prior to 1st pass: 1.3 - - #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864112 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.3173026450 -5.43D+01 2.92D-02 1.01D-01 1.4 - 2.36D-03 3.46D-03 - d= 0,ls=0.0,diis 2 -54.3456587598 -2.84D-02 8.91D-03 2.35D-02 1.4 - 6.82D-03 1.85D-02 - d= 0,ls=0.0,diis 3 -54.3565629330 -1.09D-02 8.48D-04 6.64D-05 1.5 - 1.32D-03 2.11D-04 - d= 0,ls=0.0,diis 4 -54.3566913167 -1.28D-04 5.73D-05 1.40D-07 1.6 - 2.24D-04 6.95D-06 - d= 0,ls=0.0,diis 5 -54.3566936316 -2.31D-06 3.36D-06 2.80D-09 1.6 - 1.27D-06 1.70D-10 - d= 0,ls=0.0,diis 6 -54.3566936323 -7.02D-10 1.22D-07 5.07D-12 1.7 - 8.21D-08 2.55D-12 - - - Total DFT energy = -54.356693632314 - One electron energy = -73.864933958266 - Coulomb energy = 26.032446401691 - Exchange-Corr. energy = -6.524206075739 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999399350 - - Total iterative time = 0.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.440997D+01 - MO Center= 2.7D-18, 1.9D-18, 8.7D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999669 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.943253D-01 - MO Center= -1.8D-16, -1.3D-16, -2.3D-16, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.602188 1 N s 3 0.480103 1 N s - 1 -0.253293 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.348864D-01 - MO Center= 2.3D-16, -7.4D-17, -1.3D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.759976 1 N px 7 0.339342 1 N px - 5 -0.171333 1 N py - - Vector 4 Occ=1.000000D+00 E=-3.348864D-01 - MO Center= -8.1D-17, 2.7D-16, -2.6D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.756072 1 N py 8 0.337598 1 N py - 4 0.164775 1 N px - - Vector 5 Occ=1.000000D+00 E=-3.348864D-01 - MO Center= -7.0D-17, 4.6D-17, 8.4D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.772614 1 N pz 9 0.344984 1 N pz - - Vector 6 Occ=0.000000D+00 E= 4.457415D-01 - MO Center= 5.6D-16, 2.0D-16, 1.0D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.045148 1 N px 4 -0.806650 1 N px - 8 0.305077 1 N py 5 -0.235460 1 N py - - Vector 7 Occ=0.000000D+00 E= 4.457415D-01 - MO Center= 5.4D-16, -1.8D-15, 6.3D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.054694 1 N py 5 -0.814017 1 N py - 7 -0.301314 1 N px 4 0.232555 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.457415D-01 - MO Center= 1.9D-17, -1.3D-17, -2.4D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.087692 1 N pz 6 -0.839485 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.397924D-01 - MO Center= -1.1D-15, 1.5D-15, 8.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.987581 1 N s 2 -1.280281 1 N s - 10 -0.312639 1 N dxx 13 -0.312639 1 N dyy - 15 -0.312639 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.457300D+00 - MO Center= -2.4D-16, -1.1D-16, 7.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.247964 1 N dxy 12 -1.197963 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.457300D+00 - MO Center= 1.7D-18, 8.9D-17, 8.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.697067 1 N dyz 11 -0.225583 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.457300D+00 - MO Center= -2.5D-16, -1.1D-16, -2.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.205057 1 N dxz 11 1.153468 1 N dxy - 13 -0.211360 1 N dyy 15 0.208445 1 N dzz - 14 0.202698 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.457300D+00 - MO Center= 4.6D-17, 1.1D-16, -1.6D-19, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.940124 1 N dyy 15 -0.673530 1 N dzz - 12 0.297988 1 N dxz 10 -0.266594 1 N dxx - 11 0.245724 1 N dxy 14 0.183649 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.457300D+00 - MO Center= 9.6D-17, 7.0D-17, -2.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.960078 1 N dxx 15 -0.696846 1 N dzz - 13 -0.263233 1 N dyy 14 0.197371 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.786916D+00 - MO Center= -6.6D-17, -3.2D-17, -3.0D-17, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.653316 1 N s 10 -1.267512 1 N dxx - 13 -1.267512 1 N dyy 15 -1.267512 1 N dzz - 2 1.199049 1 N s 1 -0.433667 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.434696D+01 - MO Center= 5.3D-18, -2.0D-19, 1.2D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001897 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.440640D-01 - MO Center= 1.8D-16, 1.2D-16, 2.4D-16, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.580756 1 N s 2 0.516049 1 N s - 1 -0.243048 1 N s - - Vector 3 Occ=0.000000D+00 E=-3.540788D-02 - MO Center= -3.3D-16, -2.1D-16, 1.4D-18, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.532792 1 N px 7 0.461264 1 N px - 5 0.315183 1 N py 8 0.272869 1 N py - - Vector 4 Occ=0.000000D+00 E=-3.540788D-02 - MO Center= 5.6D-17, 3.0D-18, 7.7D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.523439 1 N py 8 0.453166 1 N py - 4 -0.307467 1 N px 7 -0.266189 1 N px - - Vector 5 Occ=0.000000D+00 E=-3.540788D-02 - MO Center= 3.5D-17, -4.7D-17, -3.5D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.606986 1 N pz 9 0.525497 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.762516D-01 - MO Center= 2.3D-15, -5.7D-16, -8.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.988265 1 N px 4 0.941525 1 N px - 8 0.248447 1 N py 5 -0.236696 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.762516D-01 - MO Center= 9.6D-16, 3.8D-15, -5.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.988858 1 N py 5 0.942090 1 N py - 7 -0.248122 1 N px 4 0.236387 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.762516D-01 - MO Center= 8.6D-17, 6.2D-18, 2.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.018926 1 N pz 6 0.970736 1 N pz - - Vector 9 Occ=0.000000D+00 E= 6.428590D-01 - MO Center= -3.2D-15, -3.1D-15, -2.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.004889 1 N s 2 -1.276675 1 N s - 10 -0.350066 1 N dxx 13 -0.350066 1 N dyy - 15 -0.350066 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.638940D+00 - MO Center= -7.1D-17, -3.9D-16, -2.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.610867 1 N dyz 12 0.462795 1 N dxz - 11 0.416063 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.638940D+00 - MO Center= -1.4D-16, -6.0D-17, 1.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.374810 1 N dxy 12 0.845959 1 N dxz - 14 -0.609111 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.638940D+00 - MO Center= 8.0D-17, -2.1D-17, 6.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.424375 1 N dxz 11 -0.960007 1 N dxy - 14 -0.163754 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.638940D+00 - MO Center= -1.6D-16, 7.6D-18, 4.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.989970 1 N dxx 15 -0.576521 1 N dzz - 13 -0.413449 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.638940D+00 - MO Center= -1.4D-17, 7.4D-17, -6.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.906921 1 N dyy 15 -0.807717 1 N dzz - 12 0.171260 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 2.960366D+00 - MO Center= -8.5D-18, -5.0D-18, -2.8D-17, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.599226 1 N s 10 -1.257677 1 N dxx - 13 -1.257677 1 N dyy 15 -1.257677 1 N dzz - 2 1.242277 1 N s 1 -0.434409 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 12 - overlap 1.000 0.998 0.716 0.679 0.947 0.837 0.852 0.970 0.998 0.974 - - - alpha 11 12 13 14 15 - beta 10 11 14 13 15 - overlap 0.868 0.841 0.963 0.983 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7535 (Exact = 3.7500) - - - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.5s wall: 0.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 MPW91 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem.A 109, 5656 (2005) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 1.8 - Time prior to 1st pass: 1.8 - - #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864112 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.3447204592 -5.43D+01 3.40D-02 1.13D-01 1.9 - 3.30D-03 9.94D-03 - d= 0,ls=0.0,diis 2 -54.3635821205 -1.89D-02 1.41D-02 4.98D-02 1.9 - 7.86D-03 2.57D-02 - d= 0,ls=0.0,diis 3 -54.3849314799 -2.13D-02 9.93D-04 1.87D-04 2.0 - 5.36D-04 2.76D-05 - d= 0,ls=0.0,diis 4 -54.3850135144 -8.20D-05 7.74D-06 3.55D-07 2.1 - 1.42D-04 3.17D-06 - d= 0,ls=0.0,diis 5 -54.3850145008 -9.86D-07 2.09D-06 1.33D-09 2.1 - 1.13D-06 8.23D-10 - - - Total DFT energy = -54.385014500815 - One electron energy = -73.861186355342 - Coulomb energy = 26.025531573331 - Exchange-Corr. energy = -6.549359718804 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999398430 - - Total iterative time = 0.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.410755D+01 - MO Center= -4.8D-18, -5.7D-18, 8.1D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999048 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.008040D-01 - MO Center= -1.4D-15, -1.7D-15, -1.7D-15, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.599209 1 N s 3 0.494486 1 N s - 1 -0.254692 1 N s - - Vector 3 Occ=1.000000D+00 E=-2.805128D-01 - MO Center= -2.1D-16, -2.1D-16, -2.1D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.608316 1 N px 5 -0.485688 1 N py - 7 0.272006 1 N px 8 -0.217173 1 N py - - Vector 4 Occ=1.000000D+00 E=-2.805128D-01 - MO Center= 1.6D-15, 1.9D-15, 8.4D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.554652 1 N py 4 0.466115 1 N px - 6 0.288861 1 N pz 8 0.248010 1 N py - 7 0.208421 1 N px - - Vector 5 Occ=1.000000D+00 E=-2.805128D-01 - MO Center= -3.7D-16, -4.5D-16, 4.8D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.722842 1 N pz 9 0.323216 1 N pz - 5 -0.254580 1 N py - - Vector 6 Occ=0.000000D+00 E= 3.935198D-01 - MO Center= -8.0D-15, -2.9D-15, 5.6D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.028959 1 N px 4 -0.794482 1 N px - 8 0.376274 1 N py 5 -0.290530 1 N py - - Vector 7 Occ=0.000000D+00 E= 3.935198D-01 - MO Center= 1.5D-15, -4.1D-15, -2.9D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.031311 1 N py 5 -0.796298 1 N py - 7 -0.375962 1 N px 4 0.290289 1 N px - - Vector 8 Occ=0.000000D+00 E= 3.935198D-01 - MO Center= -4.1D-16, -4.8D-17, -7.2D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.095464 1 N pz 6 -0.845832 1 N pz - - Vector 9 Occ=0.000000D+00 E= 4.909846D-01 - MO Center= 6.9D-15, 7.0D-15, 6.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.975844 1 N s 2 -1.289959 1 N s - 10 -0.305500 1 N dxx 13 -0.305500 1 N dyy - 15 -0.305500 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.396484D+00 - MO Center= -9.9D-17, 1.4D-16, -1.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.334619 1 N dxy 12 -1.102809 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.396484D+00 - MO Center= -5.2D-17, 1.2D-16, 2.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.695780 1 N dyz 12 -0.244353 1 N dxz - 11 -0.221462 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.396484D+00 - MO Center= 1.8D-16, 3.0D-16, 3.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.294997 1 N dxz 11 1.075276 1 N dxy - 14 0.315236 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.396484D+00 - MO Center= -1.8D-17, 9.1D-17, 1.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.872288 1 N dzz 13 0.837527 1 N dyy - 12 0.198737 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.396484D+00 - MO Center= 3.4D-16, 1.5D-16, 1.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.997128 1 N dxx 13 -0.533371 1 N dyy - 15 -0.463758 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.687785D+00 - MO Center= 1.9D-17, -1.1D-16, -7.4D-17, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.663120 1 N s 10 -1.269260 1 N dxx - 13 -1.269260 1 N dyy 15 -1.269260 1 N dzz - 2 1.190127 1 N s 1 -0.433829 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.404420D+01 - MO Center= 5.3D-18, 3.2D-19, -8.6D-19, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000798 1 N s - - Vector 2 Occ=1.000000D+00 E=-4.995009D-01 - MO Center= -3.9D-16, -5.7D-16, -3.7D-16, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.586671 1 N s 2 0.521900 1 N s - 1 -0.246475 1 N s - - Vector 3 Occ=0.000000D+00 E=-9.547767D-02 - MO Center= 6.1D-17, 1.6D-16, -8.0D-18, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.536152 1 N py 4 0.409835 1 N px - 8 0.377631 1 N py 7 0.288661 1 N px - - Vector 4 Occ=0.000000D+00 E=-9.547767D-02 - MO Center= -1.1D-16, -3.3D-18, -6.9D-17, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.536140 1 N px 5 -0.409934 1 N py - 7 0.377622 1 N px 8 -0.288731 1 N py - - Vector 5 Occ=0.000000D+00 E=-9.547767D-02 - MO Center= -1.2D-16, -3.2D-17, 9.3D-17, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.674826 1 N pz 9 0.475304 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.102323D-01 - MO Center= 2.0D-17, -1.5D-16, -2.0D-18, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.026570 1 N py 5 -0.913297 1 N py - 7 -0.216592 1 N px 4 0.192693 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.102323D-01 - MO Center= 3.7D-16, 8.0D-17, -8.5D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.010419 1 N px 4 -0.898928 1 N px - 8 0.211031 1 N py 5 -0.187746 1 N py - 9 -0.188193 1 N pz 6 0.167428 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.102323D-01 - MO Center= 1.7D-16, 4.7D-17, 1.0D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.032154 1 N pz 6 -0.918265 1 N pz - 7 0.181766 1 N px 4 -0.161709 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.042589D-01 - MO Center= -3.8D-16, 1.9D-16, -7.2D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.987358 1 N s 2 -1.290082 1 N s - 10 -0.336131 1 N dxx 13 -0.336131 1 N dyy - 15 -0.336131 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.573614D+00 - MO Center= -2.9D-16, 3.7D-16, -2.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.334132 1 N dyz 12 -1.022491 1 N dxz - 11 -0.399645 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.573614D+00 - MO Center= -1.7D-17, -5.4D-17, -9.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.074313 1 N dxz 14 1.074095 1 N dyz - 11 0.816439 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.573614D+00 - MO Center= -2.7D-16, -1.8D-16, 8.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.468559 1 N dxy 12 -0.878053 1 N dxz - 14 -0.241680 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.573614D+00 - MO Center= 8.4D-18, 2.7D-17, -2.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.944192 1 N dzz 13 -0.743724 1 N dyy - 10 -0.200468 1 N dxx 12 -0.169740 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.573614D+00 - MO Center= -8.5D-17, 1.2D-16, 3.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.975492 1 N dxx 13 -0.661807 1 N dyy - 15 -0.313685 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.864411D+00 - MO Center= 3.8D-17, -1.8D-17, -2.4D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.618836 1 N s 10 -1.261456 1 N dxx - 13 -1.261456 1 N dyy 15 -1.261456 1 N dzz - 2 1.225882 1 N s 1 -0.434400 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 7 6 8 9 12 - overlap 1.000 0.999 0.990 0.927 0.925 0.976 0.983 0.986 0.998 0.975 - - - alpha 11 12 13 14 15 - beta 10 11 13 14 15 - overlap 0.862 0.881 0.982 0.981 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7529 (Exact = 3.7500) - - - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.4s wall: 0.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 2.2 - Time prior to 1st pass: 2.2 - - #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864112 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.3470505608 -5.43D+01 3.37D-02 1.09D-01 2.3 + d= 0,ls=0.0,diis 1 -54.3470505496 -5.43D+01 3.37D-02 1.09D-01 0.8 2.37D-03 2.83D-03 - d= 0,ls=0.0,diis 2 -54.3712707509 -2.42D-02 1.24D-02 4.09D-02 2.3 + d= 0,ls=0.0,diis 2 -54.3712707360 -2.42D-02 1.24D-02 4.09D-02 0.8 7.65D-03 2.45D-02 - d= 0,ls=0.0,diis 3 -54.3893849231 -1.81D-02 8.47D-04 6.49D-05 2.4 + d= 0,ls=0.0,diis 3 -54.3893849227 -1.81D-02 8.47D-04 6.49D-05 0.8 9.42D-04 1.91D-04 - d= 0,ls=0.0,diis 4 -54.3894785755 -9.37D-05 2.89D-05 1.14D-06 2.5 + d= 0,ls=0.0,diis 4 -54.3894785753 -9.37D-05 2.89D-05 1.14D-06 0.8 1.92D-04 8.51D-06 - d= 0,ls=0.0,diis 5 -54.3894809395 -2.36D-06 1.08D-06 5.52D-10 2.5 + d= 0,ls=0.0,diis 5 -54.3894809394 -2.36D-06 1.08D-06 5.52D-10 0.8 2.57D-07 2.67D-12 - d= 0,ls=0.0,diis 6 -54.3894809396 -7.03D-11 1.76D-07 6.99D-12 2.6 - 5.98D-08 1.25D-12 + d= 0,ls=0.0,diis 6 -54.3894809394 -7.01D-11 1.76D-07 6.99D-12 0.8 + 5.97D-08 1.25D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -54.389480939580 - One electron energy = -73.905759835622 - Coulomb energy = 26.081119521575 - Exchange-Corr. energy = -6.564840625534 + Total DFT energy = -54.389480939429 + One electron energy = -73.905759835693 + Coulomb energy = 26.081119521811 + Exchange-Corr. energy = -6.564840625548 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 6.999999416507 - Total iterative time = 0.4s - + Total iterative time = 0.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.407714D+01 - MO Center= -3.8D-19, -3.9D-19, 1.0D-17, r^2= 2.0D-02 + MO Center= -7.1D-18, -5.5D-18, 2.9D-17, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.999431 1 N s - + Vector 2 Occ=1.000000D+00 E=-7.127008D-01 - MO Center= 4.6D-16, 3.5D-16, 3.8D-16, r^2= 5.7D-01 + MO Center= 4.2D-16, 2.5D-16, 3.1D-16, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.605543 1 N s 3 0.471978 1 N s 1 -0.253160 1 N s - + Vector 3 Occ=1.000000D+00 E=-2.824721D-01 - MO Center= -4.2D-16, -3.5D-16, 2.1D-16, r^2= 7.3D-01 + MO Center= 1.6D-16, 1.9D-18, -2.6D-16, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.591447 1 N px 5 0.479802 1 N py - 7 0.259008 1 N px 8 0.210116 1 N py - 6 -0.186550 1 N pz - + 6 0.753451 1 N pz 9 0.329953 1 N pz + 4 -0.203394 1 N px + Vector 4 Occ=1.000000D+00 E=-2.824721D-01 - MO Center= -2.1D-16, 2.4D-16, -1.3D-17, r^2= 7.3D-01 + MO Center= -2.4D-16, -3.5D-16, -8.3D-17, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.487200 1 N px 6 0.438888 1 N pz - 5 -0.429923 1 N py 7 0.213356 1 N px - 9 0.192199 1 N pz 8 -0.188273 1 N py - + 5 0.651436 1 N py 4 0.433376 1 N px + 8 0.285278 1 N py 7 0.189785 1 N px + Vector 5 Occ=1.000000D+00 E=-2.824721D-01 - MO Center= 1.3D-16, -2.1D-16, -2.6D-16, r^2= 7.3D-01 + MO Center= -2.7D-16, 2.8D-16, -1.1D-16, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.622412 1 N pz 5 0.446963 1 N py - 9 0.272568 1 N pz 8 0.195735 1 N py - 4 -0.166275 1 N px - + 4 0.620997 1 N px 5 -0.429755 1 N py + 7 0.271948 1 N px 6 0.210936 1 N pz + 8 -0.188199 1 N py + Vector 6 Occ=0.000000D+00 E= 4.105373D-01 - MO Center= 2.8D-15, 4.2D-15, -5.0D-16, r^2= 2.1D+00 + MO Center= 2.0D-16, -5.7D-16, -1.7D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.918079 1 N py 5 -0.704579 1 N py - 7 0.594718 1 N px 4 -0.456416 1 N px - + 8 1.034127 1 N py 5 -0.793640 1 N py + 7 -0.334605 1 N px 4 0.256793 1 N px + 9 0.166108 1 N pz + Vector 7 Occ=0.000000D+00 E= 4.105373D-01 - MO Center= 4.6D-15, -3.0D-15, -3.7D-16, r^2= 2.1D+00 + MO Center= -6.3D-17, -4.0D-16, 2.4D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.916560 1 N px 4 -0.703414 1 N px - 8 -0.602774 1 N py 5 0.462599 1 N py - + 9 1.083138 1 N pz 6 -0.831253 1 N pz + 8 -0.185678 1 N py + Vector 8 Occ=0.000000D+00 E= 4.105373D-01 - MO Center= 1.4D-16, 4.7D-17, 1.6D-15, r^2= 2.1D+00 + MO Center= 3.2D-15, 9.4D-16, 2.4D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.091333 1 N pz 6 -0.837543 1 N pz - + 7 1.046758 1 N px 4 -0.803334 1 N px + 8 0.324155 1 N py 5 -0.248772 1 N py + Vector 9 Occ=0.000000D+00 E= 5.056768D-01 - MO Center= -7.2D-15, -1.3D-15, -6.9D-16, r^2= 1.8D+00 + MO Center= -3.3D-15, 3.2D-17, -2.5D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.974090 1 N s 2 -1.289073 1 N s 10 -0.301093 1 N dxx 13 -0.301093 1 N dyy 15 -0.301093 1 N dzz - + Vector 10 Occ=0.000000D+00 E= 1.379476D+00 - MO Center= 1.7D-16, -1.0D-16, -1.2D-16, r^2= 7.0D-01 + MO Center= -2.0D-16, 5.4D-18, 3.1D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.526124 1 N dyz 12 -0.655162 1 N dxz - 11 -0.481888 1 N dxy - + 13 -0.837472 1 N dyy 10 0.819632 1 N dxx + 11 -0.417836 1 N dxy 12 -0.245517 1 N dxz + Vector 11 Occ=0.000000D+00 E= 1.379476D+00 - MO Center= -7.3D-17, 2.4D-17, -5.7D-18, r^2= 7.0D-01 + MO Center= 6.2D-17, 9.3D-17, 1.3D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.347707 1 N dxy 12 -1.072549 1 N dxz - + 12 1.416001 1 N dxz 15 0.522418 1 N dzz + 13 -0.399196 1 N dyy 11 0.285414 1 N dxy + Vector 12 Occ=0.000000D+00 E= 1.379476D+00 - MO Center= -3.3D-16, -1.7D-16, -3.1D-16, r^2= 7.0D-01 + MO Center= -2.7D-16, 3.8D-17, 7.4D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.185139 1 N dxz 11 0.966467 1 N dxy - 14 0.812703 1 N dyz - + 11 1.576360 1 N dxy 14 -0.455997 1 N dyz + 12 -0.405003 1 N dxz 10 0.201172 1 N dxx + 13 -0.174274 1 N dyy + Vector 13 Occ=0.000000D+00 E= 1.379476D+00 - MO Center= -9.9D-18, -4.8D-17, -8.5D-17, r^2= 7.0D-01 + MO Center= 8.9D-17, -4.9D-17, -2.4D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.864520 1 N dzz 13 0.858483 1 N dyy - + 12 0.875808 1 N dxz 15 -0.852078 1 N dzz + 10 0.522062 1 N dxx 13 0.330017 1 N dyy + Vector 14 Occ=0.000000D+00 E= 1.379476D+00 - MO Center= -2.7D-16, -7.6D-17, -2.0D-16, r^2= 7.0D-01 + MO Center= 1.8D-17, -4.0D-16, 1.1D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.998078 1 N dxx 13 -0.502275 1 N dyy - 15 -0.495803 1 N dzz - + 14 1.658591 1 N dyz 11 0.495459 1 N dxy + Vector 15 Occ=0.000000D+00 E= 2.689822D+00 - MO Center= -3.0D-17, 6.2D-18, -7.5D-18, r^2= 9.5D-01 + MO Center= 3.3D-17, 6.5D-19, 4.6D-17, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.671717 1 N s 10 -1.270298 1 N dxx 13 -1.270298 1 N dyy 15 -1.270298 1 N dzz 2 1.187885 1 N s 1 -0.433932 1 N s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-1.402544D+01 - MO Center= 6.4D-18, 2.9D-18, -1.7D-18, r^2= 2.0D-02 + MO Center= 5.2D-19, 3.0D-18, 3.6D-19, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.001921 1 N s - + Vector 2 Occ=1.000000D+00 E=-4.908108D-01 - MO Center= 5.1D-16, 6.1D-16, 5.8D-16, r^2= 6.4D-01 + MO Center= 4.2D-16, 4.1D-16, 5.2D-16, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.572715 1 N s 2 0.514441 1 N s 1 -0.242117 1 N s - + Vector 3 Occ=0.000000D+00 E=-7.807816D-02 - MO Center= -3.2D-16, -8.0D-16, 1.2D-17, r^2= 1.0D+00 + MO Center= -1.0D-16, 3.0D-17, -5.7D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.589440 1 N py 8 0.456052 1 N py - 4 0.271503 1 N px 7 0.210063 1 N px - + 6 0.643293 1 N pz 9 0.497718 1 N pz + Vector 4 Occ=0.000000D+00 E=-7.807816D-02 - MO Center= -2.7D-16, 2.5D-16, 3.9D-17, r^2= 1.0D+00 + MO Center= 7.3D-17, -3.0D-16, 9.6D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.587825 1 N px 7 0.454802 1 N px - 5 -0.273659 1 N py 8 -0.211731 1 N py - + 5 0.643486 1 N py 8 0.497867 1 N py + Vector 5 Occ=0.000000D+00 E=-7.807816D-02 - MO Center= 1.2D-16, 1.1D-16, -6.6D-16, r^2= 1.0D+00 + MO Center= -2.5D-16, -1.1D-17, 1.7D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.647336 1 N pz 9 0.500846 1 N pz - + 4 0.638117 1 N px 7 0.493713 1 N px + Vector 6 Occ=0.000000D+00 E= 5.328897D-01 - MO Center= 1.9D-15, 3.8D-15, -6.6D-16, r^2= 1.9D+00 + MO Center= 1.3D-17, 2.2D-15, -8.1D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.913546 1 N py 5 0.838313 1 N py - 7 -0.462992 1 N px 4 0.424863 1 N px - 9 0.158153 1 N pz - + 8 -0.973919 1 N py 5 0.893714 1 N py + 9 0.354132 1 N pz 6 -0.324968 1 N pz + Vector 7 Occ=0.000000D+00 E= 5.328897D-01 - MO Center= 3.1D-15, -1.3D-15, 1.7D-15, r^2= 1.9D+00 + MO Center= 2.0D-15, 9.2D-16, 2.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.853404 1 N px 4 0.783124 1 N px - 9 -0.471754 1 N pz 6 0.432904 1 N pz - 8 0.350842 1 N py 5 -0.321949 1 N py - + 9 -0.774921 1 N pz 6 0.711105 1 N pz + 7 -0.628734 1 N px 4 0.576956 1 N px + 8 -0.279519 1 N py 5 0.256500 1 N py + Vector 8 Occ=0.000000D+00 E= 5.328897D-01 - MO Center= -1.9D-15, 1.8D-15, 4.9D-15, r^2= 1.9D+00 + MO Center= 3.4D-16, -8.7D-17, -2.4D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.909052 1 N pz 6 0.834190 1 N pz - 7 0.362326 1 N px 8 -0.341004 1 N py - 4 -0.332487 1 N px 5 0.312922 1 N py - + 7 -0.823785 1 N px 4 0.755944 1 N px + 9 0.589938 1 N pz 6 -0.541356 1 N pz + 8 0.217464 1 N py 5 -0.199556 1 N py + Vector 9 Occ=0.000000D+00 E= 6.122875D-01 - MO Center= -3.1D-15, -4.3D-15, -5.9D-15, r^2= 1.8D+00 + MO Center= -2.4D-15, -3.1D-15, -1.5D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.007342 1 N s 2 -1.274657 1 N s 10 -0.351254 1 N dxx 13 -0.351254 1 N dyy 15 -0.351254 1 N dzz - + Vector 10 Occ=0.000000D+00 E= 1.571679D+00 - MO Center= 6.7D-17, -2.4D-16, -2.0D-17, r^2= 7.0D-01 + MO Center= -2.1D-16, -3.9D-17, -9.1D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.342325 1 N dxz 14 -0.871445 1 N dyz - 11 -0.651152 1 N dxy - + 10 0.874691 1 N dxx 13 -0.621398 1 N dyy + 12 -0.583563 1 N dxz 11 0.403677 1 N dxy + 14 -0.256405 1 N dyz 15 -0.253294 1 N dzz + Vector 11 Occ=0.000000D+00 E= 1.571679D+00 - MO Center= -8.5D-17, 9.0D-17, 3.8D-17, r^2= 7.0D-01 + MO Center= -1.5D-17, -2.2D-16, 1.6D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.400693 1 N dxy 14 -1.015627 1 N dyz - + 12 0.911793 1 N dxz 13 -0.716703 1 N dyy + 15 0.634173 1 N dzz 11 -0.547574 1 N dxy + 14 -0.153290 1 N dyz + Vector 12 Occ=0.000000D+00 E= 1.571679D+00 - MO Center= -3.6D-19, 8.1D-17, 1.2D-17, r^2= 7.0D-01 + MO Center= -1.7D-16, 1.3D-16, -2.8D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.092884 1 N dxz 14 1.094324 1 N dyz - 11 0.776163 1 N dxy - + 11 1.019235 1 N dxy 15 0.683882 1 N dzz + 12 -0.658079 1 N dxz 10 -0.457103 1 N dxx + 14 -0.268256 1 N dyz 13 -0.226779 1 N dyy + Vector 13 Occ=0.000000D+00 E= 1.571679D+00 - MO Center= -3.2D-16, -2.5D-17, -8.8D-17, r^2= 7.0D-01 + MO Center= -1.6D-17, 4.8D-17, -3.9D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.987344 1 N dzz 10 -0.618116 1 N dxx - 13 -0.369228 1 N dyy - + 14 1.506585 1 N dyz 12 -0.625381 1 N dxz + 11 -0.386975 1 N dxy 13 -0.220818 1 N dyy + 15 0.214174 1 N dzz + Vector 14 Occ=0.000000D+00 E= 1.571679D+00 - MO Center= -1.1D-17, -9.6D-17, -5.1D-18, r^2= 7.0D-01 + MO Center= -2.2D-16, -1.1D-16, -1.4D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.927745 1 N dyy 10 -0.782004 1 N dxx - + 11 1.161301 1 N dxy 12 1.001958 1 N dxz + 14 0.754321 1 N dyz + Vector 15 Occ=0.000000D+00 E= 2.908642D+00 - MO Center= 1.7D-17, 3.8D-17, 2.2D-17, r^2= 8.9D-01 + MO Center= -4.0D-18, 5.8D-18, 3.2D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.599044 1 N s 10 -1.257347 1 N dxx 13 -1.257347 1 N dyy 15 -1.257347 1 N dzz 2 1.245014 1 N s 1 -0.434933 1 N s - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 11 - overlap 1.000 0.998 0.847 0.823 0.788 0.982 0.832 0.838 0.997 0.746 + beta 1 2 3 4 5 6 7 7 9 10 + overlap 1.000 0.998 0.912 0.736 0.661 0.822 0.664 0.711 0.997 0.802 alpha 11 12 13 14 15 - beta 10 12 13 14 15 - overlap 0.761 0.978 0.788 0.786 0.999 + beta 11 12 12 13 15 + overlap 0.790 0.618 0.744 0.756 0.999 -------------------------- Expectation value of S2: -------------------------- = 3.7538 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.67E-4 2.69E-4 2.71E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.35E-2 2.40E-2 2.38E-2 2.38E-2 2.38E-2 2.38E-2 0.0 0.0 0.0 +dft: xc 6 6 6 6.30E-2 6.37E-2 6.50E-2 6.46E-2 6.46E-2 6.46E-2 1.08E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 9.00E-3 1.05E-2 1.20E-2 1.17E-2 1.19E-2 1.24E-2 2.06E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.30E-2 1.50E-2 1.70E-2 1.45E-2 1.49E-2 1.54E-2 2.57E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 7.00E-3 8.75E-3 1.00E-2 7.49E-3 7.95E-3 8.26E-3 1.38E-4 0.0 0.0 0.0 +dft:excf 36 51 60 3.00E-3 4.25E-3 7.00E-3 3.52E-3 3.64E-3 3.78E-3 6.30E-5 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.21E-4 6.23E-4 6.25E-4 4.81E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.22E-5 4.42E-5 4.72E-5 7.87E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.09E-3 1.09E-3 1.10E-3 9.14E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 3.83E-3 3.83E-3 3.84E-3 6.39E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 6.30E-2 6.37E-2 6.50E-2 6.53E-2 6.53E-2 6.53E-2 1.09E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.00E-3 1.00E-3 2.27E-3 2.34E-3 2.37E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.00E-3 5.00E-3 4.88E-3 4.90E-3 4.91E-3 4.91E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.70E-2 9.95E-2 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.4s wall: 0.5s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F T T F 0.000000 1.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3663,12 +4916,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Perdew 1991 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -3680,7 +4932,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3695,7 +4947,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3704,17 +4956,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PW91 Exchange (JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, C. Fiolhais, Phys.Rev. B 46, 6671 (1992) doi:10.1021/jp050536c) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -54.29651041 - + Non-variational initial energy ------------------------------ @@ -3723,30029 +4970,285 @@ set dft:direct F 2-e energy = 19.991720 HOMO = -0.205286 LUMO = -0.205286 - - Time after variat. SCF: 2.6 - Time prior to 1st pass: 2.6 + + Time after variat. SCF: 0.9 + Time prior to 1st pass: 0.9 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864112 + Heap Space remaining (MW): 12.94 12937892 Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.3293237810 -5.43D+01 3.40D-02 1.14D-01 2.7 + d= 0,ls=0.0,diis 1 -54.3293237809 -5.43D+01 3.40D-02 1.14D-01 0.9 3.60D-03 1.15D-02 - d= 0,ls=0.0,diis 2 -54.3480272294 -1.87D-02 1.43D-02 5.06D-02 2.8 + d= 0,ls=0.0,diis 2 -54.3480272293 -1.87D-02 1.43D-02 5.06D-02 0.9 7.98D-03 2.59D-02 - d= 0,ls=0.0,diis 3 -54.3696235402 -2.16D-02 1.12D-03 2.51D-04 2.8 + d= 0,ls=0.0,diis 3 -54.3696235400 -2.16D-02 1.12D-03 2.51D-04 0.9 3.29D-04 2.09D-05 - d= 0,ls=0.0,diis 4 -54.3697205611 -9.70D-05 2.30D-05 7.01D-07 2.9 + d= 0,ls=0.0,diis 4 -54.3697205610 -9.70D-05 2.30D-05 7.01D-07 0.9 1.28D-04 3.19D-06 - d= 0,ls=0.0,diis 5 -54.3697215552 -9.94D-07 1.84D-06 8.48D-10 3.0 + d= 0,ls=0.0,diis 5 -54.3697215550 -9.94D-07 1.84D-06 8.48D-10 0.9 9.21D-07 4.03D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -54.369721555172 - One electron energy = -73.858309851904 - Coulomb energy = 26.021960183656 - Exchange-Corr. energy = -6.533371886923 + Total DFT energy = -54.369721555018 + One electron energy = -73.858309851876 + Coulomb energy = 26.021960183772 + Exchange-Corr. energy = -6.533371886914 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 6.999999397230 - Total iterative time = 0.4s - + Total iterative time = 0.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.410530D+01 - MO Center= -3.6D-18, -4.4D-18, -1.6D-18, r^2= 2.0D-02 + MO Center= -1.1D-17, 2.1D-18, -1.3D-17, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.998999 1 N s - + Vector 2 Occ=1.000000D+00 E=-7.005609D-01 - MO Center= -1.6D-15, -1.8D-15, -1.6D-15, r^2= 5.8D-01 + MO Center= -1.7D-15, -1.5D-15, -1.6D-15, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.599275 1 N s 3 0.494440 1 N s 1 -0.254760 1 N s - + Vector 3 Occ=1.000000D+00 E=-2.806805D-01 - MO Center= 1.3D-15, -3.2D-16, -2.6D-16, r^2= 7.4D-01 + MO Center= 3.2D-16, 4.1D-16, -8.9D-16, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.778644 1 N px 7 0.348648 1 N px - + 5 0.477785 1 N py 4 0.434995 1 N px + 6 -0.436363 1 N pz 8 0.213935 1 N py + 7 0.194775 1 N px 9 -0.195387 1 N pz + Vector 4 Occ=1.000000D+00 E=-2.806805D-01 - MO Center= -2.1D-16, -1.4D-16, 1.5D-15, r^2= 7.4D-01 + MO Center= -4.4D-16, -4.3D-17, -9.9D-17, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.778234 1 N pz 9 0.348465 1 N pz - + 5 -0.562367 1 N py 4 0.533488 1 N px + 8 -0.251807 1 N py 7 0.238877 1 N px + Vector 5 Occ=1.000000D+00 E=-2.806805D-01 - MO Center= -1.7D-16, 1.7D-15, -2.5D-16, r^2= 7.4D-01 + MO Center= 1.1D-15, 6.4D-16, 2.1D-15, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.777615 1 N py 8 0.348187 1 N py - + 6 0.640667 1 N pz 4 0.366171 1 N px + 9 0.286867 1 N pz 5 0.251746 1 N py + 7 0.163958 1 N px + Vector 6 Occ=0.000000D+00 E= 3.918355D-01 - MO Center= -5.3D-15, -4.8D-16, -2.0D-16, r^2= 2.1D+00 + MO Center= 1.4D-15, -8.8D-16, -6.1D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.091717 1 N px 4 -0.843280 1 N px - + 7 0.869630 1 N px 4 -0.671731 1 N px + 8 -0.553055 1 N py 5 0.427199 1 N py + 9 -0.377982 1 N pz 6 0.291966 1 N pz + Vector 7 Occ=0.000000D+00 E= 3.918355D-01 - MO Center= 4.4D-16, -4.7D-15, 1.2D-15, r^2= 2.1D+00 + MO Center= -2.5D-15, -5.2D-15, 1.9D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.062042 1 N py 5 -0.820357 1 N py - 9 -0.261294 1 N pz 6 0.201832 1 N pz - + 8 0.940910 1 N py 5 -0.726791 1 N py + 7 0.449065 1 N px 4 -0.346873 1 N px + 9 -0.343548 1 N pz 6 0.265368 1 N pz + Vector 8 Occ=0.000000D+00 E= 3.918355D-01 - MO Center= 1.7D-16, -5.2D-16, -2.6D-15, r^2= 2.1D+00 + MO Center= -3.3D-15, -7.7D-16, -6.5D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.065344 1 N pz 6 -0.822908 1 N pz - 8 0.256277 1 N py 5 -0.197957 1 N py - + 9 0.971648 1 N pz 6 -0.750534 1 N pz + 7 0.497073 1 N px 4 -0.383956 1 N px + Vector 9 Occ=0.000000D+00 E= 4.910298D-01 - MO Center= 4.6D-15, 6.3D-15, 1.7D-15, r^2= 1.8D+00 + MO Center= 4.3D-15, 6.7D-15, 5.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.976141 1 N s 2 -1.289737 1 N s 10 -0.305713 1 N dxx 13 -0.305713 1 N dyy 15 -0.305713 1 N dzz - + Vector 10 Occ=0.000000D+00 E= 1.396737D+00 - MO Center= 5.6D-16, -1.2D-16, 2.3D-16, r^2= 7.0D-01 + MO Center= -1.3D-17, 1.5D-16, 9.6D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.557477 1 N dxz 11 -0.737844 1 N dxy - + 15 0.989057 1 N dzz 10 -0.577842 1 N dxx + 13 -0.411215 1 N dyy + Vector 11 Occ=0.000000D+00 E= 1.396737D+00 - MO Center= 4.9D-18, -5.9D-17, 2.7D-17, r^2= 7.0D-01 + MO Center= 6.1D-18, -1.8D-16, 1.4D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.707942 1 N dyz 12 0.156065 1 N dxz - + 14 1.164385 1 N dyz 12 -0.768970 1 N dxz + 13 -0.536671 1 N dyy 10 0.479611 1 N dxx + Vector 12 Occ=0.000000D+00 E= 1.396737D+00 - MO Center= 9.7D-18, 5.4D-17, 2.4D-17, r^2= 7.0D-01 + MO Center= -9.1D-17, 3.8D-16, 2.1D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.562096 1 N dxy 12 0.722014 1 N dxz - + 14 0.899340 1 N dyz 11 -0.772855 1 N dxy + 13 0.651274 1 N dyy 10 -0.548949 1 N dxx + 12 -0.349194 1 N dxz + Vector 13 Occ=0.000000D+00 E= 1.396737D+00 - MO Center= 5.4D-17, 1.5D-16, 3.2D-16, r^2= 7.0D-01 + MO Center= 3.9D-17, 1.2D-16, -2.5D-18, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.978679 1 N dyy 15 -0.621602 1 N dzz - 10 -0.357077 1 N dxx 12 0.168890 1 N dxz - 14 0.153825 1 N dyz - + 11 1.542037 1 N dxy 10 -0.344223 1 N dxx + 13 0.342492 1 N dyy 14 0.330172 1 N dyz + 12 -0.203767 1 N dxz + Vector 14 Occ=0.000000D+00 E= 1.396737D+00 - MO Center= 1.5D-16, 3.9D-17, 2.4D-16, r^2= 7.0D-01 + MO Center= 2.8D-16, 1.5D-16, 3.0D-18, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.923924 1 N dxx 15 -0.780981 1 N dzz - 14 -0.156403 1 N dyz - + 12 1.491494 1 N dxz 14 0.846156 1 N dyz + Vector 15 Occ=0.000000D+00 E= 2.687771D+00 - MO Center= -6.3D-17, -7.7D-17, -5.8D-17, r^2= 9.5D-01 + MO Center= -9.4D-17, -4.1D-17, -1.2D-16, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.662781 1 N s 10 -1.269209 1 N dxx 13 -1.269209 1 N dyy 15 -1.269209 1 N dzz 2 1.190334 1 N s 1 -0.433910 1 N s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-1.404155D+01 - MO Center= 5.6D-18, -2.0D-19, -2.9D-18, r^2= 2.0D-02 + MO Center= -1.4D-18, 4.6D-19, 3.8D-18, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.000654 1 N s - + Vector 2 Occ=1.000000D+00 E=-4.997734D-01 - MO Center= -4.7D-16, -2.5D-16, -4.0D-16, r^2= 6.5D-01 + MO Center= -4.2D-16, -3.5D-16, -4.5D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.589991 1 N s 2 0.522311 1 N s 1 -0.247094 1 N s - + Vector 3 Occ=0.000000D+00 E=-9.711956D-02 - MO Center= -2.8D-17, 5.3D-17, -1.6D-16, r^2= 9.6D-01 + MO Center= -3.3D-17, 3.5D-17, -1.2D-16, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.503532 1 N py 6 -0.395957 1 N pz - 8 0.355366 1 N py 9 -0.279446 1 N pz - 4 0.210942 1 N px - + 5 0.617227 1 N py 8 0.435606 1 N py + 4 -0.239563 1 N px 7 -0.169071 1 N px + Vector 4 Occ=0.000000D+00 E=-9.711956D-02 - MO Center= 3.5D-16, -1.8D-16, 4.3D-17, r^2= 9.6D-01 + MO Center= 2.4D-16, 3.5D-17, -3.9D-17, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.639628 1 N px 7 0.451416 1 N px - 6 0.158898 1 N pz - + 4 0.614253 1 N px 7 0.433507 1 N px + 5 0.259421 1 N py 8 0.183086 1 N py + Vector 5 Occ=0.000000D+00 E=-9.711956D-02 - MO Center= -8.2D-17, 1.8D-16, 2.6D-16, r^2= 9.6D-01 + MO Center= -1.4D-16, 1.3D-17, 2.4D-16, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.522295 1 N pz 5 0.425239 1 N py - 9 0.368608 1 N pz 8 0.300111 1 N py - + 6 0.654326 1 N pz 9 0.461789 1 N pz + Vector 6 Occ=0.000000D+00 E= 5.043646D-01 - MO Center= -5.7D-16, -2.4D-15, -5.0D-16, r^2= 1.9D+00 + MO Center= -1.0D-15, -4.7D-16, -4.1D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.001201 1 N py 5 -0.891312 1 N py - 7 0.237427 1 N px 4 -0.211368 1 N px - 9 0.203875 1 N pz 6 -0.181498 1 N pz - + 7 0.897352 1 N px 4 -0.798861 1 N px + 8 0.407585 1 N py 5 -0.362850 1 N py + 9 0.359129 1 N pz 6 -0.319712 1 N pz + Vector 7 Occ=0.000000D+00 E= 5.043646D-01 - MO Center= -9.2D-16, 2.7D-16, -1.9D-16, r^2= 1.9D+00 + MO Center= 1.1D-15, -5.9D-16, -2.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.992297 1 N px 4 -0.883385 1 N px - 8 -0.275838 1 N py 5 0.245562 1 N py - 9 0.198997 1 N pz 6 -0.177156 1 N pz - + 9 0.902714 1 N pz 6 -0.803634 1 N pz + 7 -0.473597 1 N px 4 0.421616 1 N px + 8 0.247292 1 N py 5 -0.220150 1 N py + Vector 8 Occ=0.000000D+00 E= 5.043646D-01 - MO Center= 1.5D-17, 4.7D-17, -2.9D-16, r^2= 1.9D+00 + MO Center= 5.8D-16, -2.0D-15, 8.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.009542 1 N pz 6 -0.898738 1 N pz - 7 -0.243546 1 N px 4 0.216815 1 N px - + 8 0.934377 1 N py 5 -0.831823 1 N py + 9 -0.395568 1 N pz 6 0.352152 1 N pz + 7 -0.266092 1 N px 4 0.236886 1 N px + Vector 9 Occ=0.000000D+00 E= 5.991625D-01 - MO Center= 1.4D-15, 2.1D-15, 9.9D-16, r^2= 1.7D+00 + MO Center= -4.9D-16, 3.2D-15, 2.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.988880 1 N s 2 -1.288985 1 N s 10 -0.337657 1 N dxx 13 -0.337657 1 N dyy 15 -0.337657 1 N dzz - + Vector 10 Occ=0.000000D+00 E= 1.575263D+00 - MO Center= -8.0D-17, 2.8D-16, 8.9D-17, r^2= 7.0D-01 + MO Center= -1.9D-17, 1.0D-16, -1.7D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.540356 1 N dyz 12 -0.748433 1 N dxz - + 13 0.857978 1 N dyy 15 -0.846635 1 N dzz + 12 -0.271317 1 N dxz + Vector 11 Occ=0.000000D+00 E= 1.575263D+00 - MO Center= 1.6D-16, 9.3D-17, 7.7D-17, r^2= 7.0D-01 + MO Center= 3.4D-16, -1.5D-16, 1.6D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.498366 1 N dxz 14 0.693857 1 N dyz - 11 -0.505494 1 N dxy - + 10 0.994090 1 N dxx 13 -0.496561 1 N dyy + 15 -0.497529 1 N dzz 14 0.161100 1 N dyz + Vector 12 Occ=0.000000D+00 E= 1.575263D+00 - MO Center= -5.1D-17, -7.4D-17, -4.0D-17, r^2= 7.0D-01 + MO Center= -8.8D-18, -3.1D-17, 9.9D-18, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.647284 1 N dxy 12 0.384308 1 N dxz - 14 0.341634 1 N dyz - + 14 1.308970 1 N dyz 12 1.110833 1 N dxz + Vector 13 Occ=0.000000D+00 E= 1.575263D+00 - MO Center= 2.8D-16, 8.0D-17, 1.8D-16, r^2= 7.0D-01 + MO Center= 6.8D-17, -1.1D-18, 6.4D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.987319 1 N dxx 15 -0.540721 1 N dzz - 13 -0.446597 1 N dyy 12 -0.212742 1 N dxz - + 12 1.299290 1 N dxz 14 -1.103751 1 N dyz + 11 0.164515 1 N dxy + Vector 14 Occ=0.000000D+00 E= 1.575263D+00 - MO Center= 6.0D-18, -5.1D-18, -6.3D-17, r^2= 7.0D-01 + MO Center= -2.5D-17, -5.4D-17, 1.0D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.888893 1 N dyy 15 -0.834193 1 N dzz - + 11 1.711341 1 N dxy 14 0.203939 1 N dyz + Vector 15 Occ=0.000000D+00 E= 2.859724D+00 - MO Center= 3.6D-18, 4.3D-17, -1.5D-17, r^2= 9.1D-01 + MO Center= -3.7D-17, 1.4D-18, -8.8D-18, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.615759 1 N s 10 -1.261037 1 N dxx 13 -1.261037 1 N dyy 15 -1.261037 1 N dzz 2 1.226861 1 N s 1 -0.434407 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 7 6 8 9 11 - overlap 1.000 0.999 0.945 0.801 0.787 0.916 0.852 0.909 0.998 0.876 - - - alpha 11 12 13 14 15 - beta 10 12 14 13 15 - overlap 0.825 0.941 0.949 0.930 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7529 (Exact = 3.7500) - - - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.4s wall: 0.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PW6B95 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 3.0 - Time prior to 1st pass: 3.0 - - #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864112 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.4529638169 -5.45D+01 3.47D-02 1.15D-01 3.1 - 3.86D-03 1.03D-02 - d= 0,ls=0.0,diis 2 -54.4718544844 -1.89D-02 1.44D-02 5.31D-02 3.2 - 8.01D-03 2.71D-02 - d= 0,ls=0.0,diis 3 -54.4945746037 -2.27D-02 8.76D-04 1.40D-04 3.3 - 5.15D-04 2.65D-05 - d= 0,ls=0.0,diis 4 -54.4946389272 -6.43D-05 1.00D-05 3.66D-07 3.3 - 1.20D-04 2.51D-06 - d= 0,ls=0.0,diis 5 -54.4946396952 -7.68D-07 2.11D-06 1.23D-09 3.4 - 9.67D-07 5.99D-10 - - - Total DFT energy = -54.494639695186 - One electron energy = -73.880660336872 - Coulomb energy = 26.049441894367 - Exchange-Corr. energy = -6.663421252681 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999403333 - - Total iterative time = 0.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.414197D+01 - MO Center= 5.5D-18, 1.3D-18, 7.6D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999352 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.043219D-01 - MO Center= -1.6D-15, -1.5D-15, -1.8D-15, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.601364 1 N s 3 0.494645 1 N s - 1 -0.254764 1 N s - - Vector 3 Occ=1.000000D+00 E=-2.836650D-01 - MO Center= 9.9D-18, 1.4D-15, -4.8D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.769241 1 N py 8 0.342118 1 N py - - Vector 4 Occ=1.000000D+00 E=-2.836650D-01 - MO Center= 9.9D-16, -5.0D-16, -3.0D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.770447 1 N px 7 0.342655 1 N px - - Vector 5 Occ=1.000000D+00 E=-2.836650D-01 - MO Center= -2.5D-17, -1.0D-16, 1.8D-15, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.775965 1 N pz 9 0.345109 1 N pz - - Vector 6 Occ=0.000000D+00 E= 3.890657D-01 - MO Center= 1.6D-15, -7.5D-15, -4.2D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.076834 1 N py 5 -0.830143 1 N py - 7 -0.207051 1 N px 4 0.159618 1 N px - - Vector 7 Occ=0.000000D+00 E= 3.890657D-01 - MO Center= -8.1D-15, -1.6D-15, 3.9D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.076939 1 N px 4 -0.830224 1 N px - 8 0.209854 1 N py 5 -0.161779 1 N py - - Vector 8 Occ=0.000000D+00 E= 3.890657D-01 - MO Center= -5.1D-16, 4.9D-16, -9.5D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.095474 1 N pz 6 -0.844513 1 N pz - - Vector 9 Occ=0.000000D+00 E= 4.878276D-01 - MO Center= 7.0D-15, 8.6D-15, 9.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.975667 1 N s 2 -1.289902 1 N s - 10 -0.305082 1 N dxx 13 -0.305082 1 N dyy - 15 -0.305082 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.395163D+00 - MO Center= -1.8D-16, 3.9D-16, -6.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.661623 1 N dxy 12 -0.417905 1 N dxz - 14 -0.251485 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.395163D+00 - MO Center= 6.8D-17, -2.1D-16, 1.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.613055 1 N dyz 12 -0.612097 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.395163D+00 - MO Center= 2.0D-16, 1.0D-16, 9.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.564194 1 N dxz 14 0.557820 1 N dyz - 11 0.479426 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.395163D+00 - MO Center= 7.1D-17, 1.4D-16, 3.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.988033 1 N dzz 13 -0.610556 1 N dyy - 10 -0.377476 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.395163D+00 - MO Center= 2.3D-16, 1.9D-16, -9.5D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.922142 1 N dxx 13 -0.791861 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.681950D+00 - MO Center= -4.3D-17, -2.3D-17, -4.5D-17, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.663281 1 N s 10 -1.269358 1 N dxx - 13 -1.269358 1 N dyy 15 -1.269358 1 N dzz - 2 1.189106 1 N s 1 -0.433112 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.407817D+01 - MO Center= -2.2D-18, -8.4D-18, -1.1D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000979 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.043242D-01 - MO Center= -3.6D-16, -2.6D-16, -1.9D-16, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.588629 1 N s 2 0.524797 1 N s - 1 -0.247057 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.007215D-01 - MO Center= -1.0D-16, 1.3D-16, -8.0D-17, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.676100 1 N py 8 0.471613 1 N py - - Vector 4 Occ=0.000000D+00 E=-1.007215D-01 - MO Center= 9.6D-17, -9.6D-17, -4.2D-17, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.675996 1 N px 7 0.471541 1 N px - - Vector 5 Occ=0.000000D+00 E=-1.007215D-01 - MO Center= -8.0D-17, -4.3D-17, 7.1D-17, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.677094 1 N pz 9 0.472307 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.018867D-01 - MO Center= 5.3D-16, -1.3D-15, 1.8D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.970312 1 N py 5 -0.860515 1 N py - 7 -0.381490 1 N px 4 0.338323 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.018867D-01 - MO Center= -2.1D-16, -4.9D-17, 1.8D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.799961 1 N px 4 -0.709441 1 N px - 9 -0.641050 1 N pz 6 0.568512 1 N pz - 8 0.229553 1 N py 5 -0.203578 1 N py - - Vector 8 Occ=0.000000D+00 E= 5.018867D-01 - MO Center= -2.3D-16, -1.2D-16, -3.1D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.822249 1 N pz 6 -0.729207 1 N pz - 7 0.564008 1 N px 4 -0.500187 1 N px - 8 0.330724 1 N py 5 -0.293300 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.979663D-01 - MO Center= 8.2D-20, 1.5D-15, -1.0D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.986628 1 N s 2 -1.290596 1 N s - 10 -0.335336 1 N dxx 13 -0.335336 1 N dyy - 15 -0.335336 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.572171D+00 - MO Center= 3.7D-17, -5.9D-17, 1.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.402121 1 N dyz 12 -0.886694 1 N dxz - 11 -0.375662 1 N dxy 10 -0.187933 1 N dxx - - Vector 11 Occ=0.000000D+00 E= 1.572171D+00 - MO Center= 1.3D-16, 1.5D-16, 2.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.349598 1 N dxz 14 0.965610 1 N dyz - 11 0.489379 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.572171D+00 - MO Center= -9.4D-17, -1.7D-16, 6.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.616080 1 N dxy 12 -0.619636 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.572171D+00 - MO Center= -3.9D-17, -5.1D-18, 1.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.914416 1 N dyy 10 -0.784203 1 N dxx - 14 -0.237629 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.572171D+00 - MO Center= -8.3D-17, -3.0D-17, -2.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.985111 1 N dzz 10 -0.589086 1 N dxx - 13 -0.396025 1 N dyy 14 -0.206575 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.853244D+00 - MO Center= 4.2D-18, 3.2D-17, 6.8D-18, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.619019 1 N s 10 -1.261649 1 N dxx - 13 -1.261649 1 N dyy 15 -1.261649 1 N dzz - 2 1.224104 1 N s 1 -0.433644 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 12 - overlap 1.000 0.999 0.983 0.988 0.987 0.961 0.810 0.790 0.998 0.977 - - - alpha 11 12 13 14 15 - beta 10 11 14 13 15 - overlap 0.911 0.959 0.951 0.947 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7529 (Exact = 3.7500) - - - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.4s wall: 0.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PWB6K Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 3.4 - Time prior to 1st pass: 3.4 - - #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12864112 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.4464385518 -5.44D+01 3.48D-02 1.16D-01 3.5 - 4.14D-03 1.17D-02 - d= 0,ls=0.0,diis 2 -54.4651685379 -1.87D-02 1.46D-02 5.40D-02 3.6 - 8.12D-03 2.73D-02 - d= 0,ls=0.0,diis 3 -54.4881861292 -2.30D-02 9.77D-04 1.83D-04 3.7 - 3.44D-04 1.91D-05 - d= 0,ls=0.0,diis 4 -54.4882596709 -7.35D-05 2.66D-05 6.75D-07 3.7 - 1.11D-04 2.55D-06 - d= 0,ls=0.0,diis 5 -54.4882604827 -8.12D-07 1.61D-06 6.21D-10 3.8 - 7.63D-07 2.73D-10 - - - Total DFT energy = -54.488260482722 - One electron energy = -73.878984434923 - Coulomb energy = 26.047375158490 - Exchange-Corr. energy = -6.656651206290 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999402464 - - Total iterative time = 0.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.414213D+01 - MO Center= 2.8D-18, 1.0D-18, 3.8D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999328 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.043610D-01 - MO Center= -1.4D-15, -1.5D-15, -1.4D-15, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.601550 1 N s 3 0.494640 1 N s - 1 -0.254827 1 N s - - Vector 3 Occ=1.000000D+00 E=-2.840252D-01 - MO Center= 1.9D-15, 5.0D-16, 5.4D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.694874 1 N px 7 0.309357 1 N px - 6 0.259311 1 N pz 5 0.244157 1 N py - - Vector 4 Occ=1.000000D+00 E=-2.840252D-01 - MO Center= -6.4D-16, -5.7D-17, 8.2D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.712631 1 N pz 9 0.317262 1 N pz - 4 -0.302104 1 N px - - Vector 5 Occ=1.000000D+00 E=-2.840252D-01 - MO Center= -3.6D-16, 4.7D-16, -2.1D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.734505 1 N py 8 0.327000 1 N py - 4 -0.188647 1 N px 6 -0.186063 1 N pz - - Vector 6 Occ=0.000000D+00 E= 3.872580D-01 - MO Center= -8.0D-15, -4.7D-15, -1.3D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.945564 1 N px 4 -0.729160 1 N px - 8 0.558170 1 N py 5 -0.430427 1 N py - - Vector 7 Occ=0.000000D+00 E= 3.872580D-01 - MO Center= 2.7D-15, -4.4D-15, -1.8D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.889226 1 N py 5 -0.685717 1 N py - 7 -0.532485 1 N px 4 0.410620 1 N px - 9 0.363001 1 N pz 6 -0.279924 1 N pz - - Vector 8 Occ=0.000000D+00 E= 3.872580D-01 - MO Center= -6.4D-16, 1.3D-15, -4.0D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.036279 1 N pz 6 -0.799115 1 N pz - 8 -0.322112 1 N py 5 0.248393 1 N py - 7 0.168531 1 N px - - Vector 9 Occ=0.000000D+00 E= 4.875690D-01 - MO Center= 6.1D-15, 7.4D-15, 5.8D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.975970 1 N s 2 -1.289668 1 N s - 10 -0.305287 1 N dxx 13 -0.305287 1 N dyy - 15 -0.305287 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.395279D+00 - MO Center= 4.2D-17, 1.9D-16, 3.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.508445 1 N dyz 12 0.665924 1 N dxz - 11 -0.447042 1 N dxy 13 -0.163570 1 N dyy - - Vector 11 Occ=0.000000D+00 E= 1.395279D+00 - MO Center= 1.2D-16, 2.3D-17, 7.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.485324 1 N dxy 14 0.691202 1 N dyz - 12 -0.551793 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.395279D+00 - MO Center= 7.0D-18, 1.0D-16, 2.8D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.490045 1 N dxz 11 0.762537 1 N dxy - 14 -0.441137 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.395279D+00 - MO Center= 1.7D-16, 1.2D-18, 1.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.878791 1 N dzz 10 0.848256 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.395279D+00 - MO Center= 2.3D-17, 1.4D-16, 1.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.985587 1 N dyy 10 -0.523590 1 N dxx - 15 -0.461996 1 N dzz 14 0.227988 1 N dyz - 12 0.156072 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 2.681508D+00 - MO Center= -1.2D-17, -1.8D-17, -2.2D-17, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.662923 1 N s 10 -1.269309 1 N dxx - 13 -1.269309 1 N dyy 15 -1.269309 1 N dzz - 2 1.189266 1 N s 1 -0.433137 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.407800D+01 - MO Center= 4.9D-18, -3.8D-19, -1.1D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000868 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.049051D-01 - MO Center= -4.0D-16, -4.4D-16, -4.0D-16, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.591568 1 N s 2 0.525272 1 N s - 1 -0.247606 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.023980D-01 - MO Center= 1.1D-16, -8.7D-17, -6.6D-17, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.669735 1 N px 7 0.467108 1 N px - - Vector 4 Occ=0.000000D+00 E=-1.023980D-01 - MO Center= 1.7D-17, 3.1D-16, -1.5D-17, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.633127 1 N py 8 0.441575 1 N py - 6 0.220642 1 N pz 9 0.153887 1 N pz - - Vector 5 Occ=0.000000D+00 E=-1.023980D-01 - MO Center= -1.0D-16, -7.2D-17, 1.6D-16, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.637538 1 N pz 9 0.444652 1 N pz - 5 -0.227002 1 N py 8 -0.158323 1 N py - - Vector 6 Occ=0.000000D+00 E= 4.969498D-01 - MO Center= -1.4D-15, 9.3D-16, -6.4D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.817376 1 N px 4 -0.724852 1 N px - 8 -0.540145 1 N py 5 0.479002 1 N py - 9 0.379152 1 N pz 6 -0.336233 1 N pz - - Vector 7 Occ=0.000000D+00 E= 4.969498D-01 - MO Center= -1.6D-15, -3.5D-15, -1.5D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.888887 1 N py 5 -0.788268 1 N py - 7 0.411051 1 N px 9 0.380175 1 N pz - 4 -0.364522 1 N px 6 -0.337140 1 N pz - - Vector 8 Occ=0.000000D+00 E= 4.969498D-01 - MO Center= 8.0D-16, 2.4D-16, -1.4D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.902955 1 N pz 6 -0.800743 1 N pz - 7 -0.516284 1 N px 4 0.457842 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.933276D-01 - MO Center= 2.3D-15, 2.4D-15, 3.5D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.987708 1 N s 2 -1.289827 1 N s - 10 -0.336458 1 N dxx 13 -0.336458 1 N dyy - 15 -0.336458 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.573418D+00 - MO Center= -1.2D-16, 1.4D-17, 6.7D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.572607 1 N dxz 11 0.699305 1 N dxy - 14 -0.165789 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.573418D+00 - MO Center= -1.1D-17, -2.0D-17, -6.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.575892 1 N dyz 11 0.643594 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.573418D+00 - MO Center= 2.8D-17, -1.4D-16, 1.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.415815 1 N dxy 12 -0.710649 1 N dxz - 14 -0.668571 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.573418D+00 - MO Center= -9.3D-17, -7.1D-17, 8.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.965016 1 N dzz 10 -0.648616 1 N dxx - 13 -0.316400 1 N dyy 11 -0.288059 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.573418D+00 - MO Center= -3.1D-16, 3.0D-16, -3.2D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.935305 1 N dyy 10 -0.756837 1 N dxx - 15 -0.178468 1 N dzz 14 0.173360 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.848849D+00 - MO Center= 9.2D-18, 1.8D-17, -6.2D-18, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.616622 1 N s 10 -1.261337 1 N dxx - 13 -1.261337 1 N dyy 15 -1.261337 1 N dzz - 2 1.224710 1 N s 1 -0.433603 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 7 6 8 9 12 - overlap 1.000 0.999 0.806 0.791 0.762 0.768 0.670 0.772 0.998 0.697 - - - alpha 11 12 13 14 15 - beta 11 10 13 14 15 - overlap 0.700 0.985 0.929 0.947 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7529 (Exact = 3.7500) - - - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.4s wall: 0.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.50 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 BNL Exchange (R Baer, D Neuhauser, E Livshits, Phys.Chem.Chem.Phys. 9, 2932 (2007) doi:10.1039/B617919C) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.50 - Short-Range HF : F - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 3.8 - Time prior to 1st pass: 3.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996039 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -53.8241895219 -5.38D+01 2.24D-02 1.39D-01 3.9 - 2.25D-03 2.82D-02 - d= 0,ls=0.0,diis 2 -53.8629988629 -3.88D-02 3.74D-03 5.60D-03 4.0 - 6.05D-03 1.05D-02 - d= 0,ls=0.0,diis 3 -53.8666422660 -3.64D-03 1.56D-03 4.32D-04 4.1 - 1.41D-03 2.12D-04 - d= 0,ls=0.0,diis 4 -53.8669692237 -3.27D-04 2.88D-04 4.89D-06 4.2 - 8.13D-04 5.44D-05 - d= 0,ls=0.0,diis 5 -53.8669963646 -2.71D-05 4.03D-05 2.01D-07 4.3 - 2.85D-05 3.29D-08 - d= 0,ls=0.0,diis 6 -53.8669964562 -9.16D-08 1.08D-06 2.17D-10 4.4 - 4.59D-07 5.93D-11 - - - Total DFT energy = -53.866996456225 - One electron energy = -73.803382148180 - Coulomb energy = 25.951777623755 - Exchange-Corr. energy = -6.015391931800 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999410396 - - Total iterative time = 0.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.420122D+01 - MO Center= 1.3D-17, -5.6D-19, -6.7D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996509 1 N s - - Vector 2 Occ=1.000000D+00 E=-9.563650D-01 - MO Center= -4.0D-17, -1.3D-16, 4.0D-17, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.570835 1 N s 3 0.519241 1 N s - 1 -0.255100 1 N s - - Vector 3 Occ=1.000000D+00 E=-4.913889D-01 - MO Center= 6.1D-17, 4.9D-17, 3.2D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.614367 1 N px 5 0.349462 1 N py - 6 0.335748 1 N pz 7 0.271245 1 N px - 8 0.154289 1 N py - - Vector 4 Occ=1.000000D+00 E=-4.913889D-01 - MO Center= -9.3D-17, 1.3D-16, -8.9D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.672032 1 N py 6 -0.353415 1 N pz - 8 0.296704 1 N py 4 -0.189124 1 N px - 9 -0.156034 1 N pz - - Vector 5 Occ=1.000000D+00 E=-4.913889D-01 - MO Center= -7.8D-18, 5.2D-17, -1.1D-18, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.612102 1 N pz 4 -0.446186 1 N px - 9 0.270245 1 N pz 5 0.196332 1 N py - 7 -0.196993 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.487740D-01 - MO Center= -4.6D-16, -4.6D-16, 1.7D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.767258 1 N py 7 0.747384 1 N px - 5 -0.590227 1 N py 4 -0.574938 1 N px - 9 -0.245477 1 N pz 6 0.188837 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.487740D-01 - MO Center= 5.1D-16, -5.2D-16, -2.4D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.778422 1 N px 8 -0.774048 1 N py - 4 -0.598815 1 N px 5 0.595450 1 N py - - Vector 8 Occ=0.000000D+00 E= 5.487740D-01 - MO Center= -3.7D-16, -2.2D-16, -1.9D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.069968 1 N pz 6 -0.823092 1 N pz - 7 0.207372 1 N px 4 -0.159524 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.571392D-01 - MO Center= 3.0D-16, 1.3D-15, 1.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.993425 1 N s 2 -1.280788 1 N s - 10 -0.325611 1 N dxx 13 -0.325611 1 N dyy - 15 -0.325611 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.601480D+00 - MO Center= -1.5D-17, 8.1D-17, 1.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.720899 1 N dyz 12 -0.168316 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.601480D+00 - MO Center= -2.4D-16, 1.2D-16, 1.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.624406 1 N dxy 12 0.408532 1 N dxz - 15 0.250541 1 N dzz - - Vector 12 Occ=0.000000D+00 E= 1.601480D+00 - MO Center= -2.0D-16, 3.9D-18, -1.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.648769 1 N dxz 11 -0.386013 1 N dxy - 10 0.193450 1 N dxx - - Vector 13 Occ=0.000000D+00 E= 1.601480D+00 - MO Center= -2.0D-17, -1.3D-17, -3.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.898273 1 N dzz 10 -0.749918 1 N dxx - 11 -0.441209 1 N dxy 12 0.150509 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.601480D+00 - MO Center= 2.7D-17, 6.0D-17, 1.2D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.971734 1 N dyy 10 -0.622565 1 N dxx - 15 -0.349168 1 N dzz 12 0.252346 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 2.930573D+00 - MO Center= 1.8D-17, 7.6D-18, 3.6D-17, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.634356 1 N s 10 -1.264255 1 N dxx - 13 -1.264255 1 N dyy 15 -1.264255 1 N dzz - 2 1.213684 1 N s 1 -0.439554 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.412677D+01 - MO Center= 4.0D-18, 4.4D-15, -5.9D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.998566 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.917305D-01 - MO Center= 4.3D-17, 4.5D-13, -1.1D-17, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.595377 1 N s 2 0.507374 1 N s - 1 -0.247016 1 N s - - Vector 3 Occ=0.000000D+00 E= 7.998583D-02 - MO Center= -5.4D-18, 1.1D-13, 8.1D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.577490 1 N py 8 0.578623 1 N py - - Vector 4 Occ=0.000000D+00 E= 7.998583D-02 - MO Center= 1.1D-17, -3.4D-13, -3.6D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.549820 1 N px 7 0.550898 1 N px - 6 0.176615 1 N pz 9 0.176961 1 N pz - - Vector 5 Occ=0.000000D+00 E= 7.998583D-02 - MO Center= -8.1D-17, -3.4D-13, 1.5D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.549820 1 N pz 9 0.550898 1 N pz - 4 -0.176615 1 N px 7 -0.176961 1 N px - - Vector 6 Occ=0.000000D+00 E= 6.828064D-01 - MO Center= 1.2D-15, 1.1D-10, -8.3D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.996686 1 N py 8 -0.996029 1 N py - - Vector 7 Occ=0.000000D+00 E= 6.828064D-01 - MO Center= -2.7D-15, 2.8D-15, 1.2D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.913000 1 N px 7 -0.912398 1 N px - 6 -0.399768 1 N pz 9 0.399504 1 N pz - - Vector 8 Occ=0.000000D+00 E= 6.828064D-01 - MO Center= 5.5D-17, 2.8D-15, 1.2D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.913000 1 N pz 9 -0.912398 1 N pz - 4 0.399768 1 N px 7 -0.399504 1 N px - - Vector 9 Occ=0.000000D+00 E= 7.519421D-01 - MO Center= 1.4D-15, -1.1D-10, -6.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.010427 1 N s 2 -1.272694 1 N s - 10 -0.357676 1 N dxx 13 -0.357676 1 N dyy - 15 -0.357676 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.787518D+00 - MO Center= -7.2D-14, 3.0D-13, 6.2D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.317463 1 N dyz 11 -0.992419 1 N dxy - 12 -0.527320 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.787518D+00 - MO Center= -7.1D-14, 2.7D-13, -1.1D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.373170 1 N dxy 12 -0.763159 1 N dxz - 14 0.727472 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.787518D+00 - MO Center= 1.3D-13, 9.5D-14, 6.8D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.453512 1 N dxz 14 0.841669 1 N dyz - 11 0.353185 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.787518D+00 - MO Center= 1.3D-14, 3.5D-13, 2.7D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.882338 1 N dyy 15 -0.835291 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.787518D+00 - MO Center= 5.0D-15, 9.7D-14, -2.0D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.996717 1 N dxx 15 -0.531944 1 N dzz - 13 -0.464773 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 3.092518D+00 - MO Center= 1.3D-17, -6.8D-13, -9.3D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.586875 1 N s 2 1.249903 1 N s - 10 -1.255543 1 N dxx 13 -1.255543 1 N dyy - 15 -1.255543 1 N dzz 1 -0.439671 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 7 6 8 9 10 - overlap 1.000 0.999 0.857 0.838 0.897 0.695 0.687 0.944 0.999 0.801 - - - alpha 11 12 13 14 15 - beta 11 12 14 13 15 - overlap 0.664 0.782 0.773 0.805 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7519 (Exact = 3.7500) - - - Task times cpu: 0.6s wall: 0.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.19 - Beta : 0.46 - Gamma : 0.33 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-B88 Exchange (T Yanai, DP Tew, NC Handy, Chem.Phys.Lett. 393, 51 (2004) doi:10.1016/j.cplett.2004.06.011) - - Range-Separation Parameters - --------------------------- - Alpha : 0.19 - Beta : 0.46 - Gamma : 0.33 - Short-Range HF : F - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 4.4 - Time prior to 1st pass: 4.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996039 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.2954148351 -5.43D+01 2.59D-02 1.08D-01 4.5 - 2.63D-03 5.82D-03 - d= 0,ls=0.0,diis 2 -54.3296233265 -3.42D-02 6.02D-03 1.25D-02 4.5 - 6.26D-03 1.45D-02 - d= 0,ls=0.0,diis 3 -54.3360284878 -6.41D-03 1.11D-03 1.35D-04 4.6 - 1.82D-03 3.00D-04 - d= 0,ls=0.0,diis 4 -54.3362625830 -2.34D-04 1.62D-04 1.44D-06 4.7 - 4.23D-04 1.38D-05 - d= 0,ls=0.0,diis 5 -54.3362698324 -7.25D-06 1.51D-05 2.79D-08 4.8 - 5.19D-06 1.49D-09 - d= 0,ls=0.0,diis 6 -54.3362698430 -1.06D-08 2.49D-07 7.10D-12 4.8 - 1.18D-07 1.15D-12 - - - Total DFT energy = -54.336269843049 - One electron energy = -73.862851509214 - Coulomb energy = 26.028905737629 - Exchange-Corr. energy = -6.502324071465 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999406032 - - Total iterative time = 0.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.447884D+01 - MO Center= -3.4D-18, 5.1D-18, 1.8D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999338 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.720952D-01 - MO Center= 1.9D-17, -2.8D-17, -2.5D-17, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.595391 1 N s 3 0.495623 1 N s - 1 -0.254008 1 N s - - Vector 3 Occ=1.000000D+00 E=-4.093892D-01 - MO Center= -7.7D-17, 3.0D-17, -3.1D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.588637 1 N pz 5 0.426377 1 N py - 4 -0.287506 1 N px 9 0.261013 1 N pz - 8 0.189064 1 N py - - Vector 4 Occ=1.000000D+00 E=-4.093892D-01 - MO Center= 4.0D-18, 4.3D-17, -5.2D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.615094 1 N py 6 -0.477763 1 N pz - 8 0.272745 1 N py 9 -0.211850 1 N pz - - Vector 5 Occ=1.000000D+00 E=-4.093892D-01 - MO Center= 9.4D-17, 6.0D-17, -3.7D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.723836 1 N px 7 0.320963 1 N px - 5 0.225417 1 N py 6 0.190261 1 N pz - - Vector 6 Occ=0.000000D+00 E= 4.910564D-01 - MO Center= -4.5D-16, -1.5D-15, -4.6D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.001369 1 N py 5 -0.771293 1 N py - 7 0.326259 1 N px 9 0.312358 1 N pz - 4 -0.251297 1 N px 6 -0.240590 1 N pz - - Vector 7 Occ=0.000000D+00 E= 4.910564D-01 - MO Center= -3.7D-16, 1.9D-16, -2.4D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.858350 1 N px 4 -0.661135 1 N px - 9 0.523292 1 N pz 8 -0.442892 1 N py - 6 -0.403060 1 N pz 5 0.341133 1 N py - - Vector 8 Occ=0.000000D+00 E= 4.910564D-01 - MO Center= -6.2D-16, -1.0D-16, 9.3D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.913975 1 N pz 6 -0.703979 1 N pz - 7 -0.602945 1 N px 4 0.464412 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.880431D-01 - MO Center= 1.4D-15, 1.3D-15, -1.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.989582 1 N s 2 -1.280441 1 N s - 10 -0.316672 1 N dxx 13 -0.316672 1 N dyy - 15 -0.316672 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.524241D+00 - MO Center= -1.7D-16, -4.5D-17, -9.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.252956 1 N dxy 14 0.885127 1 N dyz - 12 -0.735534 1 N dxz 15 0.172093 1 N dzz - 13 -0.150844 1 N dyy - - Vector 11 Occ=0.000000D+00 E= 1.524241D+00 - MO Center= -3.4D-17, 1.6D-16, 5.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.404810 1 N dyz 11 -0.994305 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.524241D+00 - MO Center= 1.4D-16, 1.2D-16, -8.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.545535 1 N dxz 11 0.646126 1 N dxy - 14 0.371851 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.524241D+00 - MO Center= 5.1D-17, -1.9D-17, 4.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.960065 1 N dyy 15 -0.643553 1 N dzz - 14 0.323576 1 N dyz 10 -0.316512 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.524241D+00 - MO Center= -1.4D-17, -3.0D-17, 7.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.936903 1 N dxx 15 -0.741907 1 N dzz - 12 -0.255760 1 N dxz 13 -0.194996 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.845753D+00 - MO Center= -4.7D-17, 1.3D-18, -2.1D-17, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.646318 1 N s 10 -1.266518 1 N dxx - 13 -1.266518 1 N dyy 15 -1.266518 1 N dzz - 2 1.202266 1 N s 1 -0.433968 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.440756D+01 - MO Center= 7.7D-18, -2.5D-18, -8.1D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001427 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.150471D-01 - MO Center= -5.7D-17, -1.1D-17, -3.4D-17, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.589969 1 N s 2 0.515151 1 N s - 1 -0.244420 1 N s - - Vector 3 Occ=0.000000D+00 E= 1.838173D-02 - MO Center= 2.2D-17, 5.0D-18, -4.4D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.541889 1 N pz 9 0.485250 1 N pz - 5 -0.279200 1 N py 8 -0.250018 1 N py - - Vector 4 Occ=0.000000D+00 E= 1.838173D-02 - MO Center= 5.9D-17, -4.7D-17, 1.1D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.464919 1 N py 8 0.416325 1 N py - 4 -0.316001 1 N px 7 -0.282972 1 N px - 6 0.235860 1 N pz 9 0.211208 1 N pz - - Vector 5 Occ=0.000000D+00 E= 1.838173D-02 - MO Center= -5.9D-17, -6.3D-17, -1.7D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.521287 1 N px 7 0.466801 1 N px - 5 0.278449 1 N py 8 0.249345 1 N py - - Vector 6 Occ=0.000000D+00 E= 6.265621D-01 - MO Center= 9.0D-17, 3.1D-16, 8.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.938607 1 N py 5 0.904399 1 N py - 7 -0.280238 1 N px 4 0.270025 1 N px - 9 -0.263351 1 N pz 6 0.253753 1 N pz - - Vector 7 Occ=0.000000D+00 E= 6.265621D-01 - MO Center= -1.8D-19, 1.2D-18, 3.6D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.758425 1 N px 4 0.730784 1 N px - 9 0.672485 1 N pz 6 -0.647976 1 N pz - - Vector 8 Occ=0.000000D+00 E= 6.265621D-01 - MO Center= 3.4D-16, -2.1D-16, 4.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.712236 1 N pz 6 0.686279 1 N pz - 7 -0.612477 1 N px 4 0.590155 1 N px - 8 0.382703 1 N py 5 -0.368755 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.950727D-01 - MO Center= -3.3D-16, 1.2D-16, -3.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.000512 1 N s 2 -1.280243 1 N s - 10 -0.347917 1 N dxx 13 -0.347917 1 N dyy - 15 -0.347917 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.706484D+00 - MO Center= 3.7D-18, -1.2D-16, 8.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.399019 1 N dxy 14 0.911295 1 N dyz - 12 -0.311153 1 N dxz 13 -0.188941 1 N dyy - - Vector 11 Occ=0.000000D+00 E= 1.706484D+00 - MO Center= 1.6D-19, -8.8D-18, 1.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.398558 1 N dyz 11 -0.970822 1 N dxy - 12 -0.299645 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.706484D+00 - MO Center= -8.1D-17, -5.8D-18, 2.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.674434 1 N dxz 14 0.426890 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.706484D+00 - MO Center= 6.5D-17, 2.9D-17, 1.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.955620 1 N dzz 13 -0.680999 1 N dyy - 11 -0.288499 1 N dxy 10 -0.274621 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.706484D+00 - MO Center= -4.8D-17, 1.8D-16, 9.8D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.957971 1 N dxx 13 -0.707489 1 N dyy - 15 -0.250481 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 3.009400D+00 - MO Center= -2.7D-17, -1.2D-17, -2.0D-17, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.601339 1 N s 10 -1.258261 1 N dxx - 13 -1.258261 1 N dyy 15 -1.258261 1 N dzz - 2 1.238979 1 N s 1 -0.434540 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 8 7 9 10 - overlap 1.000 0.998 0.882 0.887 0.966 0.982 0.942 0.942 0.998 0.964 - - - alpha 11 12 13 14 15 - beta 11 12 13 14 15 - overlap 0.971 0.930 0.814 0.805 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7530 (Exact = 3.7500) - - - Task times cpu: 0.5s wall: 0.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.50 - Beta : 0.50 - Gamma : 0.30 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-LSD Exchange (T Yanai, DP Tew, NC Handy, Chem.Phys.Lett. 393, 51 (2004) doi:10.1016/j.cplett.2004.06.011) - - Range-Separation Parameters - --------------------------- - Alpha : 0.50 - Beta : 0.50 - Gamma : 0.30 - Short-Range HF : F - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 4.9 - Time prior to 1st pass: 4.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996039 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.0489273910 -5.40D+01 2.20D-02 1.04D-01 4.9 - 1.62D-03 3.93D-03 - d= 0,ls=0.0,diis 2 -54.0858788784 -3.70D-02 2.55D-03 3.92D-03 5.0 - 5.61D-03 1.04D-02 - d= 0,ls=0.0,diis 3 -54.0891301349 -3.25D-03 1.45D-03 2.45D-04 5.1 - 2.36D-03 5.36D-04 - d= 0,ls=0.0,diis 4 -54.0895478547 -4.18D-04 2.72D-04 5.33D-06 5.2 - 5.95D-04 2.40D-05 - d= 0,ls=0.0,diis 5 -54.0895631952 -1.53D-05 2.97D-05 1.38D-07 5.2 - 1.48D-05 8.26D-09 - d= 0,ls=0.0,diis 6 -54.0895632447 -4.95D-08 8.39D-07 8.20D-11 5.3 - 5.17D-07 3.39D-11 - - - Total DFT energy = -54.089563244678 - One electron energy = -73.852077091801 - Coulomb energy = 26.016286495931 - Exchange-Corr. energy = -6.253772648808 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999409510 - - Total iterative time = 0.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.487767D+01 - MO Center= -7.4D-18, 9.2D-18, 1.5D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.998970 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.007015D+00 - MO Center= 2.5D-16, -5.0D-17, 1.1D-16, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.593869 1 N s 3 0.485315 1 N s - 1 -0.253407 1 N s - - Vector 3 Occ=1.000000D+00 E=-4.983370D-01 - MO Center= 5.0D-17, -5.1D-17, -1.1D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.733083 1 N py 8 0.323760 1 N py - 4 0.270671 1 N px - - Vector 4 Occ=1.000000D+00 E=-4.983370D-01 - MO Center= -4.8D-17, 4.4D-17, 6.8D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.602073 1 N px 6 -0.458875 1 N pz - 7 0.265900 1 N px 9 -0.202658 1 N pz - 5 -0.197843 1 N py - - Vector 5 Occ=1.000000D+00 E=-4.983370D-01 - MO Center= -6.0D-17, 1.4D-19, -7.4D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.632540 1 N pz 4 0.420054 1 N px - 9 0.279356 1 N pz 5 -0.188805 1 N py - 7 0.185513 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.549318D-01 - MO Center= -1.5D-16, -1.8D-16, -3.7D-18, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.843699 1 N py 7 0.693111 1 N px - 5 -0.649090 1 N py 4 -0.533237 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.549318D-01 - MO Center= 8.5D-16, -6.6D-16, -2.6D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.847330 1 N px 8 -0.663709 1 N py - 4 -0.651883 1 N px 5 0.510616 1 N py - 9 -0.221342 1 N pz 6 0.170286 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.549318D-01 - MO Center= -1.3D-16, 2.9D-16, -1.4D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.069224 1 N pz 6 -0.822594 1 N pz - 8 -0.234804 1 N py 5 0.180644 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.493492D-01 - MO Center= -5.3D-16, 6.3D-16, 1.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.006001 1 N s 2 -1.267803 1 N s - 10 -0.328508 1 N dxx 13 -0.328508 1 N dyy - 15 -0.328508 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.615875D+00 - MO Center= 6.0D-17, -1.4D-16, 8.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.572177 1 N dyz 12 -0.608935 1 N dxz - 11 0.349404 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.615875D+00 - MO Center= -1.4D-16, -1.3D-16, 9.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.208961 1 N dxz 11 -1.001376 1 N dxy - 14 0.686275 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.615875D+00 - MO Center= -2.3D-16, 6.3D-17, 4.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.368658 1 N dxy 12 1.031788 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.615875D+00 - MO Center= -3.1D-18, -1.2D-16, -2.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.888862 1 N dzz 13 0.821011 1 N dyy - 14 0.215047 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.615875D+00 - MO Center= 1.4D-16, 1.1D-16, 1.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.981904 1 N dxx 13 -0.558937 1 N dyy - 15 -0.422968 1 N dzz 12 0.294724 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 2.989516D+00 - MO Center= 1.1D-17, 1.1D-17, 2.8D-17, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.629381 1 N s 10 -1.263491 1 N dxx - 13 -1.263491 1 N dyy 15 -1.263491 1 N dzz - 2 1.216326 1 N s 1 -0.435623 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.479260D+01 - MO Center= 7.8D-18, -1.1D-15, -6.2D-19, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001492 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.836474D-01 - MO Center= -3.9D-17, 3.9D-13, 5.2D-17, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.591027 1 N s 2 0.505136 1 N s - 1 -0.241992 1 N s - - Vector 3 Occ=0.000000D+00 E= 9.147184D-02 - MO Center= -1.9D-17, 2.0D-12, 2.9D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.615305 1 N py 5 0.539982 1 N py - - Vector 4 Occ=0.000000D+00 E= 9.147184D-02 - MO Center= 4.8D-17, 4.1D-15, -1.6D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.578319 1 N pz 6 0.507524 1 N pz - 7 -0.210111 1 N px 4 -0.184390 1 N px - - Vector 5 Occ=0.000000D+00 E= 9.147184D-02 - MO Center= -2.4D-17, 4.0D-15, -2.7D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.578319 1 N px 4 0.507524 1 N px - 9 0.210111 1 N pz 6 0.184390 1 N pz - - Vector 6 Occ=0.000000D+00 E= 7.175943D-01 - MO Center= 2.6D-15, 7.0D-11, -1.2D-15, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.017496 1 N py 8 -0.973796 1 N py - - Vector 7 Occ=0.000000D+00 E= 7.175943D-01 - MO Center= -3.4D-15, -5.3D-15, 2.2D-15, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.857368 1 N px 7 -0.820546 1 N px - 6 -0.547921 1 N pz 9 0.524388 1 N pz - - Vector 8 Occ=0.000000D+00 E= 7.175943D-01 - MO Center= 7.6D-17, -5.3D-15, 1.1D-16, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.857368 1 N pz 9 -0.820546 1 N pz - 4 0.547921 1 N px 7 -0.524388 1 N px - - Vector 9 Occ=0.000000D+00 E= 7.499841D-01 - MO Center= 5.9D-16, -7.2D-11, -1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.014085 1 N s 2 -1.269805 1 N s - 10 -0.360380 1 N dxx 13 -0.360380 1 N dyy - 15 -0.360380 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.802882D+00 - MO Center= 3.4D-16, 3.2D-16, -2.8D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.269101 1 N dxz 14 1.126146 1 N dyz - 11 -0.317548 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.802882D+00 - MO Center= -2.1D-16, 9.4D-16, -2.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.547538 1 N dxy 14 0.720516 1 N dyz - 12 -0.264999 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.802882D+00 - MO Center= -8.6D-16, 8.6D-16, 4.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.129155 1 N dxz 14 -1.048035 1 N dyz - 11 0.688692 1 N dxy 15 0.225301 1 N dzz - - Vector 13 Occ=0.000000D+00 E= 1.802882D+00 - MO Center= 5.2D-17, 5.9D-16, 1.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.962532 1 N dzz 13 -0.609105 1 N dyy - 10 -0.353427 1 N dxx 14 0.295290 1 N dyz - 12 -0.206762 1 N dxz 11 -0.158987 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.802882D+00 - MO Center= 1.7D-16, 9.0D-16, 6.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.922877 1 N dxx 13 -0.782252 1 N dyy - 14 -0.164557 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 3.133222D+00 - MO Center= 5.5D-18, -3.6D-13, 4.3D-18, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.583845 1 N s 2 1.253754 1 N s - 10 -1.254767 1 N dxx 13 -1.254767 1 N dyy - 15 -1.254767 1 N dzz 1 -0.436140 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 12 - overlap 1.000 0.998 0.906 0.787 0.755 0.742 0.733 0.838 0.998 0.687 - - - alpha 11 12 13 14 15 - beta 10 12 13 14 15 - overlap 0.865 0.688 0.907 0.932 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7538 (Exact = 3.7500) - - - Task times cpu: 0.5s wall: 0.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 FT97 B Exchange (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 5.3 - Time prior to 1st pass: 5.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.3465304972 -5.43D+01 3.28D-02 1.03D-01 5.4 - 2.51D-03 5.11D-03 - d= 0,ls=0.0,diis 2 -54.3658444570 -1.93D-02 1.29D-02 4.35D-02 5.5 - 7.42D-03 2.36D-02 - d= 0,ls=0.0,diis 3 -54.3847306912 -1.89D-02 8.06D-04 8.83D-05 5.6 - 7.79D-04 7.75D-05 - d= 0,ls=0.0,diis 4 -54.3848011452 -7.05D-05 1.12D-05 4.20D-07 5.7 - 1.65D-04 4.84D-06 - d= 0,ls=0.0,diis 5 -54.3848025649 -1.42D-06 2.29D-06 1.24D-09 5.8 - 8.80D-07 6.42D-10 - d= 0,ls=0.0,diis 6 -54.3848025654 -5.47D-10 1.72D-08 2.01D-14 5.9 - 3.23D-08 9.39D-14 - - - Total DFT energy = -54.384802565427 - One electron energy = -73.848422279300 - Coulomb energy = 26.011376315794 - Exchange-Corr. energy = -6.547756601921 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999391927 - - Total iterative time = 0.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.408915D+01 - MO Center= 1.1D-17, 4.4D-19, -5.2D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999345 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.996184D-01 - MO Center= 3.9D-16, 4.6D-16, 3.5D-16, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.600177 1 N s 3 0.487508 1 N s - 1 -0.253824 1 N s - - Vector 3 Occ=1.000000D+00 E=-2.744123D-01 - MO Center= -3.6D-16, -4.2D-16, 7.1D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.559772 1 N px 5 0.538950 1 N py - 7 0.252009 1 N px 8 0.242635 1 N py - - Vector 4 Occ=1.000000D+00 E=-2.744123D-01 - MO Center= 7.5D-17, 9.8D-17, 7.2D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.561911 1 N py 4 0.537104 1 N px - 8 -0.252972 1 N py 7 0.241804 1 N px - - Vector 5 Occ=1.000000D+00 E=-2.744123D-01 - MO Center= 7.6D-17, 2.6D-17, -4.4D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.775772 1 N pz 9 0.349252 1 N pz - - Vector 6 Occ=0.000000D+00 E= 4.059190D-01 - MO Center= 2.9D-15, 2.0D-15, 6.1D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.895093 1 N px 4 -0.692499 1 N px - 8 0.605010 1 N py 5 -0.468073 1 N py - 9 0.191786 1 N pz - - Vector 7 Occ=0.000000D+00 E= 4.059190D-01 - MO Center= 4.4D-16, -6.5D-16, -7.3D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.902245 1 N py 5 -0.698032 1 N py - 7 -0.621922 1 N px 4 0.481157 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.059190D-01 - MO Center= 9.9D-17, 1.7D-16, -1.1D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.078912 1 N pz 6 -0.834713 1 N pz - 8 -0.154685 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.002483D-01 - MO Center= -3.2D-15, -1.4D-15, 5.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.975647 1 N s 2 -1.289553 1 N s - 10 -0.304525 1 N dxx 13 -0.304525 1 N dyy - 15 -0.304525 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.395400D+00 - MO Center= -3.9D-16, -4.5D-16, 3.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.110956 1 N dxy 12 -1.025415 1 N dxz - 14 -0.792336 1 N dyz 15 -0.154984 1 N dzz - - Vector 11 Occ=0.000000D+00 E= 1.395400D+00 - MO Center= 3.9D-17, -2.7D-16, -3.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.498102 1 N dyz 11 0.735013 1 N dxy - 12 -0.401533 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.395400D+00 - MO Center= -1.2D-18, 7.3D-17, -1.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.945434 1 N dzz 13 -0.626922 1 N dyy - 14 -0.322000 1 N dyz 11 0.320204 1 N dxy - 10 -0.318512 1 N dxx - - Vector 13 Occ=0.000000D+00 E= 1.395400D+00 - MO Center= -1.0D-16, -4.5D-17, -3.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.937981 1 N dxx 13 -0.731001 1 N dyy - 11 0.257405 1 N dxy 15 -0.206979 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.395400D+00 - MO Center= -1.8D-16, -2.6D-16, -1.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.325378 1 N dxz 11 1.027981 1 N dxy - 13 0.231665 1 N dyy 15 -0.159413 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.695544D+00 - MO Center= -4.8D-17, -2.1D-17, 1.8D-17, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.665409 1 N s 10 -1.269493 1 N dxx - 13 -1.269493 1 N dyy 15 -1.269493 1 N dzz - 2 1.190083 1 N s 1 -0.433695 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.403448D+01 - MO Center= 4.0D-18, -4.4D-18, -5.1D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001415 1 N s - - Vector 2 Occ=1.000000D+00 E=-4.952018D-01 - MO Center= 4.1D-16, 4.6D-16, 4.9D-16, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.577706 1 N s 2 0.519126 1 N s - 1 -0.244222 1 N s - - Vector 3 Occ=0.000000D+00 E=-8.533858D-02 - MO Center= -5.0D-16, -4.4D-16, -6.8D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.488582 1 N px 5 0.441797 1 N py - 7 0.355436 1 N px 8 0.321400 1 N py - - Vector 4 Occ=0.000000D+00 E=-8.533858D-02 - MO Center= 1.1D-16, 7.2D-17, 1.1D-16, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.494630 1 N py 4 -0.446657 1 N px - 8 0.359835 1 N py 7 -0.324936 1 N px - - Vector 5 Occ=0.000000D+00 E=-8.533858D-02 - MO Center= 1.2D-16, 8.9D-17, -3.6D-16, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.658702 1 N pz 9 0.479195 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.275358D-01 - MO Center= -1.2D-16, 1.1D-15, -2.2D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.021431 1 N py 5 -0.918426 1 N py - 9 -0.191895 1 N pz 6 0.172543 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.275358D-01 - MO Center= 4.1D-16, 5.8D-18, -1.7D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.962921 1 N px 4 -0.865816 1 N px - 9 -0.404881 1 N pz 6 0.364051 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.275358D-01 - MO Center= 1.1D-15, 6.5D-16, 2.8D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.943958 1 N pz 6 -0.848765 1 N pz - 7 0.391060 1 N px 4 -0.351624 1 N px - 8 0.218688 1 N py 5 -0.196635 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.124093D-01 - MO Center= -1.4D-15, -1.7D-15, -2.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.994957 1 N s 2 -1.284190 1 N s - 10 -0.341414 1 N dxx 13 -0.341414 1 N dyy - 15 -0.341414 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.572403D+00 - MO Center= -1.8D-17, -1.4D-16, -2.8D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.499666 1 N dxz 11 0.536805 1 N dxy - 14 0.393470 1 N dyz 10 -0.319126 1 N dxx - 13 0.184555 1 N dyy - - Vector 11 Occ=0.000000D+00 E= 1.572403D+00 - MO Center= -3.6D-19, -1.5D-16, 8.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.206743 1 N dxy 14 0.983302 1 N dyz - 12 -0.738774 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.572403D+00 - MO Center= -1.1D-16, -3.6D-16, 1.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.265210 1 N dyz 11 -1.099296 1 N dxy - 10 -0.226963 1 N dxx 15 0.200430 1 N dzz - - Vector 13 Occ=0.000000D+00 E= 1.572403D+00 - MO Center= 2.2D-17, -5.8D-17, -1.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.962538 1 N dyy 15 -0.671474 1 N dzz - 10 -0.291064 1 N dxx 11 -0.207940 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.572403D+00 - MO Center= -5.4D-17, -1.5D-17, 1.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.870091 1 N dxx 15 -0.699987 1 N dzz - 14 0.512750 1 N dyz 12 0.425692 1 N dxz - 13 -0.170104 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.887489D+00 - MO Center= 3.9D-17, 9.0D-18, 2.1D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.612695 1 N s 10 -1.260056 1 N dxx - 13 -1.260056 1 N dyy 15 -1.260056 1 N dzz - 2 1.233222 1 N s 1 -0.434537 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 7 6 8 9 12 - overlap 1.000 0.999 0.969 0.990 0.967 0.692 0.846 0.809 0.998 0.736 - - - alpha 11 12 13 14 15 - beta 11 13 14 10 15 - overlap 0.888 0.779 0.748 0.858 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7530 (Exact = 3.7500) - - - Task times cpu: 0.6s wall: 0.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 GILL Exchange (PMW Gill, Mol.Phys. 89, 433 (1996) doi:10.1080/002689796173813) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 5.9 - Time prior to 1st pass: 5.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.3487717545 -5.43D+01 3.39D-02 1.13D-01 6.0 - 2.61D-03 6.25D-03 - d= 0,ls=0.0,diis 2 -54.3689117516 -2.01D-02 1.35D-02 4.72D-02 6.1 - 7.58D-03 2.52D-02 - d= 0,ls=0.0,diis 3 -54.3893261630 -2.04D-02 7.77D-04 9.46D-05 6.2 - 1.01D-03 8.71D-05 - d= 0,ls=0.0,diis 4 -54.3894072574 -8.11D-05 5.49D-05 1.64D-07 6.2 - 2.18D-04 4.40D-06 - d= 0,ls=0.0,diis 5 -54.3894090770 -1.82D-06 1.09D-06 9.82D-10 6.3 - 2.52D-06 2.19D-09 - d= 0,ls=0.0,diis 6 -54.3894090776 -6.43D-10 2.74D-07 1.77D-11 6.4 - 5.66D-08 4.82D-12 - - - Total DFT energy = -54.389409077647 - One electron energy = -73.871749492644 - Coulomb energy = 26.038430086503 - Exchange-Corr. energy = -6.556089671507 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999405674 - - Total iterative time = 0.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.410486D+01 - MO Center= -1.2D-19, -6.2D-18, -3.0D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.998989 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.022146D-01 - MO Center= -8.8D-16, -8.5D-16, -1.0D-15, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.598293 1 N s 3 0.494359 1 N s - 1 -0.254561 1 N s - - Vector 3 Occ=1.000000D+00 E=-2.818739D-01 - MO Center= 5.6D-16, -3.2D-16, -8.7D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.753903 1 N px 7 0.334346 1 N px - 5 -0.205413 1 N py - - Vector 4 Occ=1.000000D+00 E=-2.818739D-01 - MO Center= -5.2D-17, 4.1D-17, -3.0D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.585975 1 N py 6 -0.487949 1 N pz - 8 0.259872 1 N py 9 -0.216399 1 N pz - 4 0.171590 1 N px - - Vector 5 Occ=1.000000D+00 E=-2.818739D-01 - MO Center= -2.7D-17, 6.5D-16, 9.3D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.610303 1 N pz 5 0.474703 1 N py - 9 0.270661 1 N pz 8 0.210524 1 N py - - Vector 6 Occ=0.000000D+00 E= 3.972942D-01 - MO Center= -8.0D-15, -1.5D-15, -3.6D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.079417 1 N px 4 -0.831445 1 N px - 8 0.203595 1 N py 5 -0.156824 1 N py - - Vector 7 Occ=0.000000D+00 E= 3.972942D-01 - MO Center= 2.5D-16, -1.1D-15, 2.0D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.061153 1 N py 5 -0.817377 1 N py - 9 -0.203683 1 N pz 7 -0.197972 1 N px - 6 0.156892 1 N pz 4 0.152493 1 N px - - Vector 8 Occ=0.000000D+00 E= 3.972942D-01 - MO Center= 2.8D-16, -1.1D-15, -6.0D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.079400 1 N pz 6 -0.831433 1 N pz - 8 0.198063 1 N py 5 -0.152563 1 N py - - Vector 9 Occ=0.000000D+00 E= 4.913975D-01 - MO Center= 7.4D-15, 3.7D-15, 5.8D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.973874 1 N s 2 -1.291442 1 N s - 10 -0.304112 1 N dxx 13 -0.304112 1 N dyy - 15 -0.304112 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.393759D+00 - MO Center= 2.5D-17, 1.1D-16, 9.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.683665 1 N dyz 11 0.302274 1 N dxy - 12 0.186533 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.393759D+00 - MO Center= -7.5D-17, 2.0D-16, -1.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.430766 1 N dxy 12 -0.963553 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.393759D+00 - MO Center= -8.4D-17, -1.3D-16, 3.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.285095 1 N dxz 11 0.823955 1 N dxy - 13 0.458328 1 N dyy 15 -0.240043 1 N dzz - 10 -0.218285 1 N dxx 14 -0.197390 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.393759D+00 - MO Center= 8.4D-18, 2.1D-16, 2.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.827017 1 N dzz 13 -0.748014 1 N dyy - 12 0.525875 1 N dxz 11 0.386576 1 N dxy - 14 -0.273073 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.393759D+00 - MO Center= 3.3D-16, 5.4D-17, 1.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.970586 1 N dxx 15 -0.504798 1 N dzz - 13 -0.465788 1 N dyy 12 0.329785 1 N dxz - 11 0.182197 1 N dxy 14 -0.174388 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.685830D+00 - MO Center= 4.8D-17, 3.2D-17, -1.9D-18, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.665496 1 N s 10 -1.269594 1 N dxx - 13 -1.269594 1 N dyy 15 -1.269594 1 N dzz - 2 1.188979 1 N s 1 -0.433979 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.404063D+01 - MO Center= 4.9D-18, 4.0D-18, -2.6D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001163 1 N s - - Vector 2 Occ=1.000000D+00 E=-4.970320D-01 - MO Center= -1.2D-15, -1.2D-15, -1.2D-15, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.578460 1 N s 2 0.518318 1 N s - 1 -0.244407 1 N s - - Vector 3 Occ=0.000000D+00 E=-8.649833D-02 - MO Center= -1.1D-16, -2.1D-16, -1.3D-16, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.479331 1 N py 6 -0.480874 1 N pz - 8 0.328473 1 N py 9 -0.329530 1 N pz - - Vector 4 Occ=0.000000D+00 E=-8.649833D-02 - MO Center= 1.2D-15, 1.3D-15, 1.1D-15, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.416863 1 N px 5 0.409197 1 N py - 6 0.352039 1 N pz 7 0.285665 1 N px - 8 0.280412 1 N py 9 0.241243 1 N pz - - Vector 5 Occ=0.000000D+00 E=-8.649833D-02 - MO Center= -2.7D-16, -1.1D-16, -3.4D-17, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.535932 1 N px 7 0.367260 1 N px - 6 -0.331628 1 N pz 5 -0.260668 1 N py - 9 -0.227256 1 N pz 8 -0.178628 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.418436D-01 - MO Center= -3.3D-15, -5.8D-15, -1.0D-14, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.874413 1 N pz 6 -0.770984 1 N pz - 8 0.510240 1 N py 5 -0.449887 1 N py - 7 0.288966 1 N px 4 -0.254785 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.418436D-01 - MO Center= -2.8D-15, -1.7D-15, 1.9D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.779858 1 N px 4 -0.687613 1 N px - 9 -0.530614 1 N pz 6 0.467851 1 N pz - 8 0.467670 1 N py 5 -0.412352 1 N py - - Vector 8 Occ=0.000000D+00 E= 5.418436D-01 - MO Center= 3.5D-16, -4.1D-16, 1.2D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.793338 1 N py 5 -0.699498 1 N py - 7 -0.645574 1 N px 4 0.569212 1 N px - 9 -0.249590 1 N pz 6 0.220067 1 N pz - - Vector 9 Occ=0.000000D+00 E= 6.177948D-01 - MO Center= 5.6D-15, 7.8D-15, 7.9D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.985362 1 N s 2 -1.291519 1 N s - 10 -0.334158 1 N dxx 13 -0.334158 1 N dyy - 15 -0.334158 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.569116D+00 - MO Center= 1.2D-16, 1.4D-16, 4.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.637098 1 N dxz 14 0.389347 1 N dyz - 11 0.319521 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.569116D+00 - MO Center= 1.4D-16, -2.5D-16, -1.8D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -1.228006 1 N dyz 11 1.204190 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.569116D+00 - MO Center= 1.1D-16, -2.4D-16, 2.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.179562 1 N dxy 14 1.126085 1 N dyz - 12 -0.505165 1 N dxz 15 0.168644 1 N dzz - - Vector 13 Occ=0.000000D+00 E= 1.569116D+00 - MO Center= 1.0D-16, -8.4D-18, 4.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.969831 1 N dzz 10 -0.633823 1 N dxx - 13 -0.336008 1 N dyy 14 -0.215454 1 N dyz - 11 -0.207496 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.569116D+00 - MO Center= 2.3D-16, 2.4D-16, 2.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.925676 1 N dyy 10 -0.751247 1 N dxx - 12 -0.239420 1 N dxz 15 -0.174429 1 N dzz - 14 -0.160999 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.880149D+00 - MO Center= -4.5D-17, -5.2D-17, -5.7D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.624228 1 N s 10 -1.262002 1 N dxx - 13 -1.262002 1 N dyy 15 -1.262002 1 N dzz - 2 1.225889 1 N s 1 -0.434708 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 7 8 6 9 12 - overlap 1.000 0.999 0.842 0.940 0.852 0.800 0.877 0.886 0.998 0.728 - - - alpha 11 12 13 14 15 - beta 12 10 13 14 15 - overlap 0.665 0.816 0.730 0.725 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7528 (Exact = 3.7500) - - - Task times cpu: 0.5s wall: 0.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBE Exchange (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 6.4 - Time prior to 1st pass: 6.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.3057273280 -5.43D+01 3.36D-02 1.11D-01 6.5 - 3.62D-03 1.24D-02 - d= 0,ls=0.0,diis 2 -54.3237453859 -1.80D-02 1.42D-02 4.96D-02 6.6 - 7.95D-03 2.54D-02 - d= 0,ls=0.0,diis 3 -54.3450011423 -2.13D-02 1.16D-03 2.87D-04 6.7 - 3.30D-04 1.83D-05 - d= 0,ls=0.0,diis 4 -54.3451083637 -1.07D-04 1.30D-05 4.06D-07 6.8 - 1.18D-04 2.43D-06 - d= 0,ls=0.0,diis 5 -54.3451091155 -7.52D-07 2.20D-06 1.26D-09 6.8 - 9.37D-07 7.12D-10 - - - Total DFT energy = -54.345109115459 - One electron energy = -73.844660122473 - Coulomb energy = 26.005589225346 - Exchange-Corr. energy = -6.506038218332 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999390879 - - Total iterative time = 0.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.409615D+01 - MO Center= 1.5D-18, 1.0D-17, -1.2D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999014 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.999441D-01 - MO Center= -1.3D-15, -1.5D-15, -1.4D-15, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.599457 1 N s 3 0.493618 1 N s - 1 -0.254706 1 N s - - Vector 3 Occ=1.000000D+00 E=-2.791608D-01 - MO Center= 7.2D-16, -4.2D-16, -4.0D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.712518 1 N px 7 0.321274 1 N px - 5 -0.284568 1 N py - - Vector 4 Occ=1.000000D+00 E=-2.791608D-01 - MO Center= 5.3D-16, 1.4D-15, -4.1D-16, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.708671 1 N py 8 0.319539 1 N py - 4 0.302912 1 N px - - Vector 5 Occ=1.000000D+00 E=-2.791608D-01 - MO Center= -3.6D-16, 9.8D-17, 1.4D-15, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.759542 1 N pz 9 0.342476 1 N pz - 5 0.150116 1 N py - - Vector 6 Occ=0.000000D+00 E= 3.919180D-01 - MO Center= -4.0D-15, 1.7D-15, -5.4D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.009234 1 N px 4 -0.781161 1 N px - 8 -0.430238 1 N py 5 0.333010 1 N py - - Vector 7 Occ=0.000000D+00 E= 3.919180D-01 - MO Center= -4.0D-15, -9.6D-15, -1.0D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.004459 1 N py 5 -0.777465 1 N py - 7 0.427291 1 N px 4 -0.330729 1 N px - - Vector 8 Occ=0.000000D+00 E= 3.919180D-01 - MO Center= 3.0D-16, 5.6D-16, -5.9D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.091534 1 N pz 6 -0.844862 1 N pz - - Vector 9 Occ=0.000000D+00 E= 4.906853D-01 - MO Center= 7.7D-15, 7.2D-15, 6.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.978258 1 N s 2 -1.288150 1 N s - 10 -0.307223 1 N dxx 13 -0.307223 1 N dyy - 15 -0.307223 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.397415D+00 - MO Center= -1.2D-16, 1.6D-16, -4.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.620226 1 N dxy 12 -0.548490 1 N dxz - 14 0.259167 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.397415D+00 - MO Center= 3.1D-17, 7.0D-17, 2.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.422641 1 N dyz 12 0.949923 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.397415D+00 - MO Center= 1.0D-17, 3.9D-18, 2.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.303845 1 N dxz 14 -0.948700 1 N dyz - 11 0.582793 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.397415D+00 - MO Center= 7.8D-17, 1.7D-16, 2.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.962189 1 N dzz 13 -0.633262 1 N dyy - 10 -0.328928 1 N dxx 12 -0.310769 1 N dxz - 11 -0.160379 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.397415D+00 - MO Center= 3.1D-16, 8.1D-17, 1.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.942922 1 N dxx 13 -0.758046 1 N dyy - 15 -0.184875 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.689857D+00 - MO Center= -6.0D-17, -3.8D-17, -8.6D-17, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.660506 1 N s 10 -1.268845 1 N dxx - 13 -1.268845 1 N dyy 15 -1.268845 1 N dzz - 2 1.191960 1 N s 1 -0.433972 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.403439D+01 - MO Center= 3.6D-18, 2.6D-18, -2.1D-19, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000513 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.002415D-01 - MO Center= -4.5D-16, -5.2D-16, -4.1D-16, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.591469 1 N s 2 0.522482 1 N s - 1 -0.247461 1 N s - - Vector 3 Occ=0.000000D+00 E=-9.781963D-02 - MO Center= -7.7D-17, 5.7D-17, -2.9D-17, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.570732 1 N py 8 0.398631 1 N py - 4 -0.356412 1 N px 7 -0.248938 1 N px - - Vector 4 Occ=0.000000D+00 E=-9.781963D-02 - MO Center= 4.1D-16, 1.9D-16, -2.0D-16, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.572840 1 N px 7 0.400103 1 N px - 5 0.342723 1 N py 8 0.239377 1 N py - - Vector 5 Occ=0.000000D+00 E=-9.781963D-02 - MO Center= -3.5D-17, 3.0D-17, 5.0D-16, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.663251 1 N pz 9 0.463251 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.057266D-01 - MO Center= 6.2D-17, -9.4D-17, 2.3D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.871184 1 N py 5 -0.772932 1 N py - 7 -0.566888 1 N px 4 0.502954 1 N px - 9 -0.151316 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.057266D-01 - MO Center= -1.6D-15, -1.0D-15, 3.2D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.881685 1 N px 4 -0.782249 1 N px - 8 0.543298 1 N py 5 -0.482026 1 N py - 9 -0.175153 1 N pz 6 0.155399 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.057266D-01 - MO Center= 4.9D-17, 2.1D-16, 9.4D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.024521 1 N pz 6 -0.908977 1 N pz - 8 0.221551 1 N py 5 -0.196565 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.975858D-01 - MO Center= 1.4D-15, 8.5D-16, -1.3D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.987280 1 N s 2 -1.290223 1 N s - 10 -0.336561 1 N dxx 13 -0.336561 1 N dyy - 15 -0.336561 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.576220D+00 - MO Center= 9.6D-17, -3.6D-16, -1.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.662065 1 N dxy 12 0.414561 1 N dxz - 14 -0.251447 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.576220D+00 - MO Center= -1.2D-16, 9.5D-17, -1.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.534648 1 N dxz 14 -0.596526 1 N dyz - 11 -0.480225 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.576220D+00 - MO Center= -7.7D-18, -1.3D-17, -6.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.603114 1 N dyz 12 0.644875 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.576220D+00 - MO Center= 1.8D-16, -3.5D-18, 9.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.923074 1 N dxx 15 -0.775185 1 N dzz - 12 -0.201712 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.576220D+00 - MO Center= 5.0D-17, -5.1D-17, 8.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.984691 1 N dyy 15 -0.627434 1 N dzz - 10 -0.357257 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 2.862223D+00 - MO Center= -2.9D-17, -2.0D-17, -4.9D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.617188 1 N s 10 -1.261324 1 N dxx - 13 -1.261324 1 N dyy 15 -1.261324 1 N dzz - 2 1.225486 1 N s 1 -0.434457 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 0.999 0.804 0.808 0.976 0.818 0.779 0.942 0.998 0.801 - - - alpha 11 12 13 14 15 - beta 12 11 14 13 15 - overlap 0.974 0.758 0.754 0.750 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7530 (Exact = 3.7500) - - - Task times cpu: 0.5s wall: 0.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 6.9 - Time prior to 1st pass: 6.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.0574022283 -5.41D+01 3.25D-02 1.13D-01 7.0 - 2.70D-03 1.42D-02 - d= 0,ls=0.0,diis 2 -54.0759414845 -1.85D-02 1.39D-02 4.45D-02 7.1 - 7.88D-03 2.33D-02 - d= 0,ls=0.0,diis 3 -54.0949369018 -1.90D-02 1.64D-03 6.16D-04 7.2 - 1.59D-04 5.11D-05 - d= 0,ls=0.0,diis 4 -54.0951557404 -2.19D-04 1.69D-05 7.59D-07 7.3 - 1.61D-04 4.39D-06 - d= 0,ls=0.0,diis 5 -54.0951571330 -1.39D-06 1.86D-06 1.02D-09 7.4 - 1.17D-06 8.43D-10 - d= 0,ls=0.0,diis 6 -54.0951571335 -4.77D-10 2.86D-08 1.03D-13 7.5 - 1.72D-08 3.66D-14 - - - Total DFT energy = -54.095157133455 - One electron energy = -73.810543227821 - Coulomb energy = 25.963339016765 - Exchange-Corr. energy = -6.247952922399 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999385552 - - Total iterative time = 0.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.402492D+01 - MO Center= -2.0D-18, 1.8D-18, 1.4D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.998169 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.924895D-01 - MO Center= 5.9D-16, 5.7D-16, 4.3D-16, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.593888 1 N s 3 0.495516 1 N s - 1 -0.254809 1 N s - - Vector 3 Occ=1.000000D+00 E=-2.747383D-01 - MO Center= 1.1D-16, -2.0D-18, 1.2D-16, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.611278 1 N py 4 -0.474023 1 N px - 8 0.277213 1 N py 7 -0.214968 1 N px - - Vector 4 Occ=1.000000D+00 E=-2.747383D-01 - MO Center= -5.6D-16, -4.0D-16, 2.5D-16, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.586137 1 N px 5 0.476732 1 N py - 7 0.265811 1 N px 8 0.216196 1 N py - 6 -0.181922 1 N pz - - Vector 5 Occ=1.000000D+00 E=-2.747383D-01 - MO Center= -6.4D-17, -3.4D-17, -5.5D-16, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.751839 1 N pz 9 0.340957 1 N pz - 4 0.188868 1 N px - - Vector 6 Occ=0.000000D+00 E= 3.984380D-01 - MO Center= 2.4D-15, 1.4D-15, 8.2D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.952153 1 N px 4 -0.738223 1 N px - 8 0.543168 1 N py 5 -0.421129 1 N py - - Vector 7 Occ=0.000000D+00 E= 3.984380D-01 - MO Center= -1.3D-15, 2.4D-15, -3.6D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.947109 1 N py 5 -0.734312 1 N py - 7 -0.535633 1 N px 4 0.415287 1 N px - - Vector 8 Occ=0.000000D+00 E= 3.984380D-01 - MO Center= -2.6D-16, 2.3D-16, 2.6D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.087598 1 N pz 6 -0.843236 1 N pz - - Vector 9 Occ=0.000000D+00 E= 4.963239D-01 - MO Center= -9.7D-16, -3.9D-15, -2.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.977032 1 N s 2 -1.289643 1 N s - 10 -0.307251 1 N dxx 13 -0.307251 1 N dyy - 15 -0.307251 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.399939D+00 - MO Center= -2.7D-16, 6.5D-17, 2.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.234798 1 N dxy 14 -0.986919 1 N dyz - 12 -0.674345 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.399939D+00 - MO Center= -2.7D-16, -8.2D-17, -4.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.394441 1 N dyz 11 0.940829 1 N dxy - 12 -0.368676 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.399939D+00 - MO Center= -4.2D-17, -4.7D-17, -6.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.532257 1 N dxz 11 0.738245 1 N dxy - 15 -0.186451 1 N dzz - - Vector 13 Occ=0.000000D+00 E= 1.399939D+00 - MO Center= -1.1D-16, 1.6D-17, 5.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.883995 1 N dzz 10 -0.800124 1 N dxx - 14 -0.232786 1 N dyz 11 0.210038 1 N dxy - 12 0.210561 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.399939D+00 - MO Center= 7.5D-17, 2.5D-17, 1.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.986824 1 N dyy 10 -0.588106 1 N dxx - 15 -0.398718 1 N dzz 14 0.156464 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.699356D+00 - MO Center= 7.1D-17, 8.2D-19, -2.1D-17, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.661406 1 N s 10 -1.268841 1 N dxx - 13 -1.268841 1 N dyy 15 -1.268841 1 N dzz - 2 1.193117 1 N s 1 -0.435728 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.396030D+01 - MO Center= 6.0D-18, -2.4D-19, 5.4D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999989 1 N s - - Vector 2 Occ=1.000000D+00 E=-4.895826D-01 - MO Center= 6.4D-16, 5.8D-16, 6.0D-16, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.589660 1 N s 2 0.515902 1 N s - 1 -0.246548 1 N s - - Vector 3 Occ=0.000000D+00 E=-8.763483D-02 - MO Center= -4.6D-16, -5.4D-16, 8.0D-17, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.514257 1 N py 4 0.431078 1 N px - 8 0.367241 1 N py 7 0.307841 1 N px - - Vector 4 Occ=0.000000D+00 E=-8.763483D-02 - MO Center= -1.3D-16, 2.3D-16, 6.6D-17, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.514631 1 N px 5 -0.430601 1 N py - 7 0.367508 1 N px 8 -0.307501 1 N py - - Vector 5 Occ=0.000000D+00 E=-8.763483D-02 - MO Center= 9.9D-17, 8.4D-17, -4.7D-16, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.670723 1 N pz 9 0.478976 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.195609D-01 - MO Center= 4.5D-16, -7.3D-16, -8.1D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.891891 1 N py 5 -0.797077 1 N py - 7 -0.540813 1 N px 4 0.483321 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.195609D-01 - MO Center= 1.1D-15, 7.0D-16, -6.7D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.762556 1 N px 4 -0.681491 1 N px - 8 0.515802 1 N py 9 -0.499501 1 N pz - 5 -0.460969 1 N py 6 0.446401 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.195609D-01 - MO Center= 7.9D-16, 3.2D-16, 1.6D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.915668 1 N pz 6 -0.818325 1 N pz - 7 0.472308 1 N px 4 -0.422098 1 N px - 8 0.188475 1 N py 5 -0.168439 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.089296D-01 - MO Center= -2.2D-15, -3.0D-16, -7.1D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.989368 1 N s 2 -1.288767 1 N s - 10 -0.339029 1 N dxx 13 -0.339029 1 N dyy - 15 -0.339029 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.579880D+00 - MO Center= -2.5D-16, -5.7D-17, 6.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.550823 1 N dxy 14 -0.630269 1 N dyz - 12 -0.441022 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.579880D+00 - MO Center= 6.1D-17, -1.2D-16, -2.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.633611 1 N dxz 11 0.467605 1 N dxy - 13 0.188131 1 N dyy - - Vector 12 Occ=0.000000D+00 E= 1.579880D+00 - MO Center= -1.6D-16, 2.8D-17, -4.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.610121 1 N dyz 11 0.613155 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.579880D+00 - MO Center= -1.3D-16, -9.5D-17, -2.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.885457 1 N dxx 13 -0.827332 1 N dyy - 12 0.235955 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.579880D+00 - MO Center= 2.6D-17, 3.7D-18, -3.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.987223 1 N dzz 13 -0.527111 1 N dyy - 10 -0.460112 1 N dxx 12 0.249139 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 2.880118D+00 - MO Center= 3.7D-17, 2.6D-17, 3.0D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.615285 1 N s 10 -1.260694 1 N dxx - 13 -1.260694 1 N dyy 15 -1.260694 1 N dzz - 2 1.229797 1 N s 1 -0.436196 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 7 6 8 9 10 - overlap 1.000 0.999 0.962 0.954 0.962 0.856 0.969 0.839 0.998 0.944 - - - alpha 11 12 13 14 15 - beta 12 11 14 13 15 - overlap 0.964 0.975 0.882 0.886 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7529 (Exact = 3.7500) - - - Task times cpu: 0.6s wall: 0.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA11 Exchange (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 7.5 - Time prior to 1st pass: 7.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -53.9571069209 -5.40D+01 3.51D-02 1.47D-01 7.6 - 9.54D-03 1.36D-02 - d= 0,ls=0.0,diis 2 -53.9811452004 -2.40D-02 1.78D-02 6.13D-02 7.7 - 7.88D-03 2.24D-02 - d= 0,ls=0.0,diis 3 -54.0015116344 -2.04D-02 4.09D-03 4.97D-03 7.8 - 4.45D-03 2.32D-03 - d= 0,ls=0.0,diis 4 -54.0036831489 -2.17D-03 2.71D-04 1.90D-05 7.9 - 1.05D-03 9.97D-05 - d= 0,ls=0.0,diis 5 -54.0037129256 -2.98D-05 5.05D-05 4.93D-07 8.0 - 1.36D-04 3.96D-06 - d= 0,ls=0.0,diis 6 -54.0037135575 -6.32D-07 2.43D-05 1.24D-07 8.1 - 8.50D-06 1.88D-08 - d= 0,ls=0.0,diis 7 -54.0037136045 -4.70D-08 4.93D-07 4.39D-11 8.2 - 1.46D-06 3.79D-10 - - - Total DFT energy = -54.003713604510 - One electron energy = -73.810219503565 - Coulomb energy = 25.965771873087 - Exchange-Corr. energy = -6.159265974031 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999410117 - - Total iterative time = 0.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.402693D+01 - MO Center= 7.0D-18, -1.3D-18, 2.1D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996931 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.897543D-01 - MO Center= -2.6D-16, -2.0D-16, -1.5D-16, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.593471 1 N s 3 0.497688 1 N s - 1 -0.256303 1 N s - - Vector 3 Occ=1.000000D+00 E=-2.864759D-01 - MO Center= -6.6D-17, -9.4D-19, -6.6D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.747713 1 N px 7 0.330361 1 N px - 6 -0.172584 1 N pz 5 -0.152340 1 N py - - Vector 4 Occ=1.000000D+00 E=-2.864759D-01 - MO Center= -9.5D-17, -6.2D-17, 9.2D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.764245 1 N py 8 0.337666 1 N py - 4 0.163701 1 N px - - Vector 5 Occ=1.000000D+00 E=-2.864759D-01 - MO Center= 8.7D-17, 2.4D-17, 8.4D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.762288 1 N pz 9 0.336801 1 N pz - 4 0.161848 1 N px - - Vector 6 Occ=0.000000D+00 E= 3.684777D-01 - MO Center= -1.6D-16, -5.0D-17, -2.9D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.992714 1 N px 4 -0.763827 1 N px - 8 0.440937 1 N py 5 -0.339271 1 N py - 9 0.165793 1 N pz - - Vector 7 Occ=0.000000D+00 E= 3.684777D-01 - MO Center= -1.0D-15, 2.3D-15, 6.2D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.956933 1 N py 5 -0.736295 1 N py - 7 -0.469593 1 N px 4 0.361321 1 N px - 9 0.266751 1 N pz 6 -0.205247 1 N pz - - Vector 8 Occ=0.000000D+00 E= 3.684777D-01 - MO Center= -3.6D-17, -2.6D-16, 8.3D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.052972 1 N pz 6 -0.810192 1 N pz - 8 -0.311848 1 N py 5 0.239946 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.100914D-01 - MO Center= 1.2D-15, -2.0D-15, -1.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.960195 1 N s 2 -1.301765 1 N s - 10 -0.294725 1 N dxx 13 -0.294725 1 N dyy - 15 -0.294725 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.401299D+00 - MO Center= 4.9D-17, 1.5D-16, 2.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.338541 1 N dyz 11 -0.884842 1 N dxy - 12 0.643923 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.401299D+00 - MO Center= -2.5D-17, 5.9D-17, 6.4D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.068650 1 N dxz 14 -1.072066 1 N dyz - 11 -0.833561 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.401299D+00 - MO Center= -6.2D-17, -1.0D-16, -1.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.210540 1 N dxy 12 1.188688 1 N dxz - 14 0.241877 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.401299D+00 - MO Center= -1.0D-17, -2.3D-16, 1.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.911513 1 N dyy 15 -0.789782 1 N dzz - 11 0.236574 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.401299D+00 - MO Center= 4.5D-17, -7.5D-17, -1.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.988754 1 N dxx 15 -0.595082 1 N dzz - 13 -0.393673 1 N dyy 12 0.158849 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 2.698244D+00 - MO Center= -3.7D-17, 2.6D-17, -1.1D-17, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.680601 1 N s 10 -1.271810 1 N dxx - 13 -1.271810 1 N dyy 15 -1.271810 1 N dzz - 2 1.180054 1 N s 1 -0.437086 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.394075D+01 - MO Center= 8.6D-18, 2.0D-18, -1.5D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000847 1 N s - - Vector 2 Occ=1.000000D+00 E=-4.734663D-01 - MO Center= -6.3D-17, 5.3D-18, 1.2D-16, r^2= 6.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.634238 1 N s 2 0.489141 1 N s - 1 -0.244908 1 N s - - Vector 3 Occ=0.000000D+00 E=-6.892095D-02 - MO Center= 5.1D-19, 3.9D-17, 3.6D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.553982 1 N px 7 0.468966 1 N px - 5 0.289244 1 N py 8 0.244856 1 N py - - Vector 4 Occ=0.000000D+00 E=-6.892095D-02 - MO Center= 5.0D-17, -1.4D-16, -8.7D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.501478 1 N py 8 0.424520 1 N py - 4 -0.272471 1 N px 6 0.255672 1 N pz - 7 -0.230657 1 N px 9 0.216436 1 N pz - - Vector 5 Occ=0.000000D+00 E=-6.892095D-02 - MO Center= -8.4D-18, -1.3D-17, 1.1D-19, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.570254 1 N pz 9 0.482741 1 N pz - 5 -0.236530 1 N py 8 -0.200232 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.299754D-01 - MO Center= 1.4D-15, 3.9D-15, -2.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.858792 1 N py 5 0.812052 1 N py - 9 0.465383 1 N pz 6 -0.440054 1 N pz - 7 -0.304153 1 N px 4 0.287599 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.299754D-01 - MO Center= -9.1D-15, 6.4D-15, 5.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.737369 1 N px 4 0.697237 1 N px - 8 0.521542 1 N py 5 -0.493157 1 N py - 9 0.480515 1 N pz 6 -0.454363 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.299754D-01 - MO Center= 3.2D-15, 9.6D-16, 3.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.774040 1 N pz 6 0.731912 1 N pz - 7 -0.640619 1 N px 4 0.605753 1 N px - 8 -0.192571 1 N py 5 0.182091 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.438998D-01 - MO Center= 4.4D-15, -1.1D-14, -7.7D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.036160 1 N s 2 -1.251908 1 N s - 10 -0.386527 1 N dxx 13 -0.386527 1 N dyy - 15 -0.386527 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.595110D+00 - MO Center= -1.6D-17, -7.4D-17, 9.2D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.623559 1 N dyz 12 0.472624 1 N dxz - 11 -0.234503 1 N dxy 15 -0.161509 1 N dzz - - Vector 11 Occ=0.000000D+00 E= 1.595110D+00 - MO Center= -2.6D-16, -2.9D-16, -1.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.707585 1 N dxy 14 0.237232 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.595110D+00 - MO Center= -6.3D-17, 5.6D-18, -2.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.648812 1 N dxz 14 -0.403015 1 N dyz - 15 0.165347 1 N dzz - - Vector 13 Occ=0.000000D+00 E= 1.595110D+00 - MO Center= -9.3D-18, 9.5D-18, -2.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.908944 1 N dzz 10 -0.734970 1 N dxx - 14 0.381234 1 N dyz 12 -0.231228 1 N dxz - 13 -0.173974 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.595110D+00 - MO Center= 5.5D-17, -6.0D-17, 3.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.983827 1 N dyy 10 -0.646203 1 N dxx - 15 -0.337623 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.874729D+00 - MO Center= 1.8D-17, 1.1D-17, -6.8D-18, r^2= 8.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.538248 1 N s 2 1.277868 1 N s - 10 -1.246864 1 N dxx 13 -1.246864 1 N dyy - 15 -1.246864 1 N dzz 1 -0.436350 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 8 7 6 9 10 - overlap 1.000 0.997 0.737 0.700 0.941 0.744 0.853 0.674 0.995 0.899 - - - alpha 11 12 13 14 15 - beta 12 12 14 13 15 - overlap 0.697 0.702 0.829 0.813 0.997 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7556 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.40150000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X Exchange (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 8.2 - Time prior to 1st pass: 8.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.0255707869 -5.40D+01 2.67D-02 1.07D-01 8.3 - 4.41D-03 2.25D-02 - d= 0,ls=0.0,diis 2 -54.0565984237 -3.10D-02 7.69D-03 1.64D-02 8.4 - 7.26D-03 1.67D-02 - d= 0,ls=0.0,diis 3 -54.0649197026 -8.32D-03 1.30D-03 3.20D-04 8.5 - 1.57D-03 1.33D-04 - d= 0,ls=0.0,diis 4 -54.0651252709 -2.06D-04 1.15D-04 1.35D-06 8.6 - 3.34D-04 4.84D-06 - d= 0,ls=0.0,diis 5 -54.0651284662 -3.20D-06 6.31D-06 1.24D-08 8.7 - 1.07D-05 7.14D-09 - d= 0,ls=0.0,diis 6 -54.0651284716 -5.42D-09 4.00D-07 5.46D-11 8.8 - 1.23D-06 1.62D-10 - - - Total DFT energy = -54.065128471612 - One electron energy = -73.823777478621 - Coulomb energy = 25.980717208553 - Exchange-Corr. energy = -6.222068201544 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999386161 - - Total iterative time = 0.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.466806D+01 - MO Center= 1.2D-17, -2.6D-13, 2.2D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.998897 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.784601D-01 - MO Center= -1.9D-16, -2.1D-10, -1.2D-16, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.599380 1 N s 3 0.487139 1 N s - 1 -0.254615 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.972140D-01 - MO Center= -4.2D-15, -3.1D-11, -6.3D-16, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.769843 1 N px 7 0.349015 1 N px - - Vector 4 Occ=1.000000D+00 E=-3.972140D-01 - MO Center= 1.9D-16, -3.1D-11, -1.4D-15, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.769843 1 N pz 9 0.349015 1 N pz - - Vector 5 Occ=1.000000D+00 E=-3.972140D-01 - MO Center= 4.1D-15, 2.0D-10, 2.0D-15, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.777188 1 N py 8 0.352345 1 N py - - Vector 6 Occ=0.000000D+00 E= 4.514537D-01 - MO Center= -5.6D-14, 2.3D-12, 1.9D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.039231 1 N px 4 -0.805664 1 N px - 9 -0.350328 1 N pz 6 0.271592 1 N pz - - Vector 7 Occ=0.000000D+00 E= 4.514537D-01 - MO Center= -1.6D-14, 2.3D-12, -4.8D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.039231 1 N pz 6 -0.805664 1 N pz - 7 0.350328 1 N px 4 -0.271592 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.514537D-01 - MO Center= 7.2D-14, -1.0D-09, 2.8D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.096691 1 N py 5 -0.850210 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.518763D-01 - MO Center= -3.3D-16, 1.0D-09, 7.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.008658 1 N s 2 -1.265466 1 N s - 10 -0.330000 1 N dxx 13 -0.330000 1 N dyy - 15 -0.330000 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.517495D+00 - MO Center= -1.1D-13, 5.6D-15, -3.8D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.731495 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.517495D+00 - MO Center= 7.3D-14, 1.9D-15, -1.3D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.868559 1 N dzz 10 0.863058 1 N dxx - - Vector 12 Occ=0.000000D+00 E= 1.517495D+00 - MO Center= 4.0D-15, 2.8D-11, 2.0D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.238337 1 N dxy 14 1.210592 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.517495D+00 - MO Center= 2.0D-14, 2.8D-11, 3.5D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -1.238363 1 N dyz 11 1.210763 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.517495D+00 - MO Center= 1.7D-14, 3.8D-11, 2.7D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.999848 1 N dyy 10 -0.504748 1 N dxx - 15 -0.495099 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.856604D+00 - MO Center= -3.0D-17, -5.3D-12, -3.8D-17, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.625559 1 N s 10 -1.263112 1 N dxx - 13 -1.263112 1 N dyy 15 -1.263112 1 N dzz - 2 1.216054 1 N s 1 -0.435151 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.458482D+01 - MO Center= 7.6D-18, -2.8D-13, -1.2D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999695 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.993704D-01 - MO Center= 5.8D-17, 1.4D-10, 1.2D-16, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.614056 1 N s 2 0.519354 1 N s - 1 -0.249666 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.502127D-02 - MO Center= -1.1D-15, -1.7D-10, -1.3D-15, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.615592 1 N py 8 0.539682 1 N py - - Vector 4 Occ=0.000000D+00 E=-1.502127D-02 - MO Center= 8.5D-17, -5.0D-12, -3.3D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.489981 1 N px 7 0.429560 1 N px - 6 -0.372655 1 N pz 9 -0.326702 1 N pz - - Vector 5 Occ=0.000000D+00 E=-1.502127D-02 - MO Center= 1.0D-15, -5.0D-12, 1.4D-15, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.489981 1 N pz 9 0.429560 1 N pz - 4 0.372655 1 N px 7 0.326702 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.908862D-01 - MO Center= 1.9D-15, -3.9D-11, -9.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.017655 1 N py 5 0.973614 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.908862D-01 - MO Center= -3.5D-15, -1.3D-13, -1.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.939508 1 N px 4 0.898849 1 N px - 9 -0.391084 1 N pz 6 0.374159 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.908862D-01 - MO Center= 4.7D-16, -1.3D-13, -1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.939508 1 N pz 6 0.898849 1 N pz - 7 0.391084 1 N px 4 -0.374159 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.437607D-01 - MO Center= 1.1D-15, 8.3D-11, 3.5D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.986467 1 N s 2 -1.291297 1 N s - 10 -0.339226 1 N dxx 13 -0.339226 1 N dyy - 15 -0.339226 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.709440D+00 - MO Center= 2.0D-15, 6.9D-12, 7.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.000000 1 N dyy 10 -0.499800 1 N dxx - 15 -0.500200 1 N dzz - - Vector 11 Occ=0.000000D+00 E= 1.709440D+00 - MO Center= -3.2D-15, 5.1D-12, -1.1D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.436163 1 N dyz 11 0.968211 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.709440D+00 - MO Center= -1.4D-15, 5.1D-12, 2.0D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.436163 1 N dxy 14 -0.968212 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.709440D+00 - MO Center= 1.8D-15, 6.1D-19, 7.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.732040 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.709440D+00 - MO Center= 5.2D-16, 1.1D-18, -1.8D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.866136 1 N dxx 15 -0.865904 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.990347D+00 - MO Center= -1.2D-17, -1.2D-11, -6.4D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.609762 1 N s 10 -1.260509 1 N dxx - 13 -1.260509 1 N dyy 15 -1.260509 1 N dzz - 2 1.225682 1 N s 1 -0.434978 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 7 8 6 9 13 - overlap 1.000 0.998 0.698 0.698 0.984 0.740 0.740 0.984 0.998 1.000 - - - alpha 11 12 13 14 15 - beta 14 11 12 10 15 - overlap 1.000 0.979 0.979 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7540 (Exact = 3.7500) - - - Task times cpu: 0.6s wall: 0.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 revPBE Exchange (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 8.8 - Time prior to 1st pass: 8.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.3607070294 -5.44D+01 3.34D-02 1.07D-01 8.9 - 3.27D-03 8.74D-03 - d= 0,ls=0.0,diis 2 -54.3792989583 -1.86D-02 1.37D-02 4.76D-02 9.0 - 7.74D-03 2.48D-02 - d= 0,ls=0.0,diis 3 -54.3997683627 -2.05D-02 9.59D-04 1.62D-04 9.1 - 4.86D-04 2.72D-05 - d= 0,ls=0.0,diis 4 -54.3998424680 -7.41D-05 1.87D-05 6.09D-07 9.1 - 1.30D-04 3.39D-06 - d= 0,ls=0.0,diis 5 -54.3998434763 -1.01D-06 2.22D-06 1.10D-09 9.2 - 6.87D-07 4.53D-10 - d= 0,ls=0.0,diis 6 -54.3998434768 -4.72D-10 4.10D-08 5.27D-13 9.3 - 3.05D-08 2.99D-13 - - - Total DFT energy = -54.399843476782 - One electron energy = -73.851336459909 - Coulomb energy = 26.014361460480 - Exchange-Corr. energy = -6.562868477353 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999391867 - - Total iterative time = 0.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.410263D+01 - MO Center= 8.2D-18, 8.3D-20, 2.2D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999294 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.008339D-01 - MO Center= 1.8D-16, 4.7D-16, 3.3D-16, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.600765 1 N s 3 0.490003 1 N s - 1 -0.254256 1 N s - - Vector 3 Occ=1.000000D+00 E=-2.774587D-01 - MO Center= -1.8D-16, -1.1D-16, 1.4D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.623480 1 N px 5 0.388762 1 N py - 7 0.280765 1 N px 6 -0.257424 1 N pz - 8 0.175067 1 N py - - Vector 4 Occ=1.000000D+00 E=-2.774587D-01 - MO Center= -1.3D-16, 2.3D-16, -2.2D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.628936 1 N pz 4 0.399951 1 N px - 9 0.283222 1 N pz 5 -0.224966 1 N py - 7 0.180106 1 N px - - Vector 5 Occ=1.000000D+00 E=-2.774587D-01 - MO Center= 1.8D-16, -2.5D-16, -1.5D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.635913 1 N py 6 0.379873 1 N pz - 8 0.286364 1 N py 4 -0.239672 1 N px - 9 0.171064 1 N pz - - Vector 6 Occ=0.000000D+00 E= 3.974752D-01 - MO Center= 4.6D-15, 2.4D-15, 5.0D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.974522 1 N px 4 -0.754009 1 N px - 8 0.493638 1 N py 5 -0.381939 1 N py - - Vector 7 Occ=0.000000D+00 E= 3.974752D-01 - MO Center= -2.7D-17, 7.3D-17, 4.2D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.800154 1 N py 5 -0.619097 1 N py - 9 0.587608 1 N pz 7 -0.467367 1 N px - 6 -0.454646 1 N pz 4 0.361612 1 N px - - Vector 8 Occ=0.000000D+00 E= 3.974752D-01 - MO Center= 6.0D-16, -1.8D-15, 2.9D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.920917 1 N pz 6 -0.712534 1 N pz - 8 -0.565718 1 N py 5 0.437709 1 N py - 7 0.189309 1 N px - - Vector 9 Occ=0.000000D+00 E= 4.949162D-01 - MO Center= -5.2D-15, -7.5D-16, -3.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.977206 1 N s 2 -1.288549 1 N s - 10 -0.305879 1 N dxx 13 -0.305879 1 N dyy - 15 -0.305879 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.396055D+00 - MO Center= 3.3D-16, 1.2D-16, -1.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.293953 1 N dxy 12 -1.126074 1 N dxz - 14 0.232062 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.396055D+00 - MO Center= -2.2D-16, -3.0D-16, -2.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.118878 1 N dxz 11 1.093801 1 N dxy - 14 -0.709910 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.396055D+00 - MO Center= 4.5D-17, 5.4D-17, 9.2D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.561010 1 N dyz 12 0.679191 1 N dxz - 11 0.312113 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.396055D+00 - MO Center= -3.4D-17, -1.9D-16, 1.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.991709 1 N dyy 15 -0.529421 1 N dzz - 10 -0.462288 1 N dxx 11 0.158119 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.396055D+00 - MO Center= -1.1D-16, -4.6D-18, 2.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.885565 1 N dxx 15 -0.841622 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.691380D+00 - MO Center= -6.0D-17, 2.9D-17, -2.1D-17, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.662826 1 N s 10 -1.269169 1 N dxx - 13 -1.269169 1 N dyy 15 -1.269169 1 N dzz - 2 1.190874 1 N s 1 -0.433596 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.404488D+01 - MO Center= 1.3D-17, 4.0D-18, -1.9D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000994 1 N s - - Vector 2 Occ=1.000000D+00 E=-4.994049D-01 - MO Center= 1.4D-16, 3.5D-16, 3.1D-16, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.586132 1 N s 2 0.522132 1 N s - 1 -0.246245 1 N s - - Vector 3 Occ=0.000000D+00 E=-9.396364D-02 - MO Center= 4.0D-17, -3.3D-17, 3.8D-17, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.596926 1 N py 8 0.426220 1 N py - 6 -0.232326 1 N pz 4 -0.201079 1 N px - 9 -0.165887 1 N pz - - Vector 4 Occ=0.000000D+00 E=-9.396364D-02 - MO Center= -2.7D-16, -1.6D-16, 2.0D-17, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.623298 1 N px 7 0.445050 1 N px - 5 0.238465 1 N py 8 0.170270 1 N py - - Vector 5 Occ=0.000000D+00 E=-9.396364D-02 - MO Center= 1.2D-16, -6.6D-17, -3.1D-16, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.625612 1 N pz 9 0.446703 1 N pz - 5 0.193759 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.105835D-01 - MO Center= 5.8D-17, -1.1D-15, -5.6D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.044560 1 N py 5 -0.933475 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.105835D-01 - MO Center= -5.5D-16, -4.7D-17, -2.4D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.960138 1 N px 4 -0.858032 1 N px - 9 0.417718 1 N pz 6 -0.373295 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.105835D-01 - MO Center= -4.3D-16, -6.5D-17, 9.9D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.958900 1 N pz 6 -0.856925 1 N pz - 7 -0.415143 1 N px 4 0.370994 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.009321D-01 - MO Center= 9.8D-16, 1.2D-15, -6.0D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.991786 1 N s 2 -1.286703 1 N s - 10 -0.339483 1 N dxx 13 -0.339483 1 N dyy - 15 -0.339483 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.574596D+00 - MO Center= 3.6D-16, 1.4D-16, 2.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.485565 1 N dxz 11 0.820484 1 N dxy - 14 0.341789 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.574596D+00 - MO Center= -2.0D-16, -1.3D-16, 2.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.326839 1 N dxy 14 -0.988880 1 N dyz - 12 -0.504062 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.574596D+00 - MO Center= 4.7D-17, -2.5D-16, -1.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.372098 1 N dyz 11 0.746695 1 N dxy - 12 -0.733560 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.574596D+00 - MO Center= 2.0D-17, -3.0D-17, -1.1D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.966742 1 N dzz 13 -0.694248 1 N dyy - 10 -0.272494 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.574596D+00 - MO Center= 7.5D-17, -1.1D-16, 6.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.958832 1 N dxx 13 -0.718151 1 N dyy - 15 -0.240681 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.870300D+00 - MO Center= 2.2D-17, 4.5D-17, 2.4D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.613579 1 N s 10 -1.260557 1 N dxx - 13 -1.260557 1 N dyy 15 -1.260557 1 N dzz - 2 1.229330 1 N s 1 -0.434227 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 7 6 8 9 12 - overlap 1.000 0.998 0.878 0.685 0.753 0.857 0.772 0.730 0.998 0.706 - - - alpha 11 12 13 14 15 - beta 10 12 13 14 15 - overlap 0.774 0.623 0.716 0.723 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7530 (Exact = 3.7500) - - - Task times cpu: 0.5s wall: 0.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 RPBE Exchange (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 9.3 - Time prior to 1st pass: 9.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.3774973278 -5.44D+01 3.34D-02 1.06D-01 9.4 - 3.52D-03 8.97D-03 - d= 0,ls=0.0,diis 2 -54.3960875981 -1.86D-02 1.37D-02 4.77D-02 9.5 - 7.80D-03 2.48D-02 - d= 0,ls=0.0,diis 3 -54.4165706348 -2.05D-02 1.01D-03 1.76D-04 9.6 - 3.70D-04 2.51D-05 - d= 0,ls=0.0,diis 4 -54.4166468974 -7.63D-05 4.04D-05 1.12D-06 9.7 - 1.21D-04 3.60D-06 - d= 0,ls=0.0,diis 5 -54.4166480404 -1.14D-06 1.69D-06 4.94D-10 9.8 - 5.11D-07 1.87D-10 - d= 0,ls=0.0,diis 6 -54.4166480406 -2.13D-10 1.34D-07 4.81D-12 9.9 - 5.94D-08 1.60D-12 - - - Total DFT energy = -54.416648040621 - One electron energy = -73.851157410435 - Coulomb energy = 26.014431487425 - Exchange-Corr. energy = -6.579922117611 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999390657 - - Total iterative time = 0.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.410586D+01 - MO Center= 3.1D-18, 2.9D-18, 1.4D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999398 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.014153D-01 - MO Center= 2.9D-16, 3.5D-16, 1.8D-16, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.601672 1 N s 3 0.488287 1 N s - 1 -0.254133 1 N s - - Vector 3 Occ=1.000000D+00 E=-2.771899D-01 - MO Center= -3.0D-16, -3.0D-16, 3.3D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.565554 1 N px 5 0.533972 1 N py - 7 0.255019 1 N px 8 0.240778 1 N py - - Vector 4 Occ=1.000000D+00 E=-2.771899D-01 - MO Center= 2.2D-17, 8.7D-17, -4.7D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.559928 1 N py 4 0.532984 1 N px - 8 -0.252482 1 N py 7 0.240333 1 N px - - Vector 5 Occ=1.000000D+00 E=-2.771899D-01 - MO Center= -3.8D-17, 4.3D-17, -9.8D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.772563 1 N pz 9 0.348364 1 N pz - - Vector 6 Occ=0.000000D+00 E= 3.973052D-01 - MO Center= -6.4D-16, 3.8D-16, 7.3D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.773290 1 N pz 7 -0.675947 1 N px - 6 -0.598545 1 N pz 4 0.523199 1 N px - 8 0.385794 1 N py 5 -0.298614 1 N py - - Vector 7 Occ=0.000000D+00 E= 3.973052D-01 - MO Center= -9.9D-18, -6.2D-18, -2.1D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.885320 1 N py 5 -0.685259 1 N py - 9 -0.616417 1 N pz 6 0.477122 1 N pz - 7 -0.199895 1 N px 4 0.154723 1 N px - - Vector 8 Occ=0.000000D+00 E= 3.973052D-01 - MO Center= 1.6D-15, 1.0D-15, 9.1D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.840748 1 N px 4 -0.650759 1 N px - 8 0.520664 1 N py 9 0.475154 1 N pz - 5 -0.403006 1 N py 6 -0.367781 1 N pz - - Vector 9 Occ=0.000000D+00 E= 4.962441D-01 - MO Center= -1.1D-15, -1.3D-15, -1.7D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.977445 1 N s 2 -1.288181 1 N s - 10 -0.305766 1 N dxx 13 -0.305766 1 N dyy - 15 -0.305766 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.395488D+00 - MO Center= -3.1D-16, 2.5D-16, -3.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.283255 1 N dxy 12 -1.048436 1 N dxz - 14 0.499343 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.395488D+00 - MO Center= -6.6D-17, -1.7D-16, 5.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.633917 1 N dyz 12 0.531629 1 N dxz - 11 -0.205252 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.395488D+00 - MO Center= -9.1D-17, 1.0D-17, 3.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.271984 1 N dxz 11 1.143894 1 N dxy - 14 -0.270344 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.395488D+00 - MO Center= -7.7D-17, -1.5D-17, -9.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.942073 1 N dzz 10 -0.761070 1 N dxx - 13 -0.181002 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.395488D+00 - MO Center= 5.5D-17, 2.8D-17, -3.0D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.981994 1 N dyy 10 -0.647005 1 N dxx - 15 -0.334989 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.691092D+00 - MO Center= -1.6D-17, 8.8D-18, -2.8D-17, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.663046 1 N s 10 -1.269195 1 N dxx - 13 -1.269195 1 N dyy 15 -1.269195 1 N dzz - 2 1.190815 1 N s 1 -0.433451 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.404972D+01 - MO Center= 9.9D-18, 2.3D-18, 3.0D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001048 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.001102D-01 - MO Center= 4.4D-16, 4.1D-16, 4.1D-16, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.588189 1 N s 2 0.522649 1 N s - 1 -0.246514 1 N s - - Vector 3 Occ=0.000000D+00 E=-9.485763D-02 - MO Center= -2.2D-16, 1.1D-16, -2.8D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.659308 1 N px 7 0.474497 1 N px - - Vector 4 Occ=0.000000D+00 E=-9.485763D-02 - MO Center= -1.7D-17, -3.7D-16, 6.3D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.656701 1 N py 8 0.472621 1 N py - - Vector 5 Occ=0.000000D+00 E=-9.485763D-02 - MO Center= -1.8D-17, -5.8D-17, -4.3D-16, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.661158 1 N pz 9 0.475829 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.062976D-01 - MO Center= 5.6D-16, -1.7D-16, -3.3D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.867751 1 N px 4 -0.777484 1 N px - 9 -0.519572 1 N pz 6 0.465524 1 N pz - 8 -0.268165 1 N py 5 0.240269 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.062976D-01 - MO Center= 6.3D-16, -1.1D-15, 1.5D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.820433 1 N pz 6 -0.735089 1 N pz - 8 -0.567418 1 N py 5 0.508393 1 N py - 7 0.315888 1 N px 4 -0.283028 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.062976D-01 - MO Center= 2.2D-15, 3.7D-15, 1.7D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.837247 1 N py 5 -0.750154 1 N py - 7 0.492018 1 N px 4 -0.440837 1 N px - 9 0.389607 1 N pz 6 -0.349079 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.954973D-01 - MO Center= -3.3D-15, -2.3D-15, -2.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.994636 1 N s 2 -1.284554 1 N s - 10 -0.341881 1 N dxx 13 -0.341881 1 N dyy - 15 -0.341881 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.575733D+00 - MO Center= 6.8D-17, -7.1D-17, -2.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.656194 1 N dxz 14 -0.440246 1 N dyz - 11 0.246199 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.575733D+00 - MO Center= -1.3D-16, -1.3D-16, -1.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.289349 1 N dyz 11 1.141713 1 N dxy - 12 0.174206 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.575733D+00 - MO Center= -3.7D-16, -1.9D-16, 3.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.273972 1 N dxy 14 -1.067174 1 N dyz - 12 -0.474021 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.575733D+00 - MO Center= 6.0D-17, -3.7D-17, -5.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.955232 1 N dxx 13 -0.726648 1 N dyy - 15 -0.228584 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.575733D+00 - MO Center= -8.2D-17, -2.4D-16, 8.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.972701 1 N dzz 13 -0.684048 1 N dyy - 10 -0.288653 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 2.868850D+00 - MO Center= -1.8D-17, 7.0D-18, -2.4D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.609303 1 N s 10 -1.259900 1 N dxx - 13 -1.259900 1 N dyy 15 -1.259900 1 N dzz - 2 1.231356 1 N s 1 -0.434031 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 7 8 9 11 - overlap 1.000 0.998 0.765 0.787 0.966 0.944 0.926 0.895 0.998 0.643 - - - alpha 11 12 13 14 15 - beta 12 10 14 13 15 - overlap 0.750 0.836 0.839 0.837 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7531 (Exact = 3.7500) - - - Task times cpu: 0.6s wall: 0.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PKZB Exchange (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 9.9 - Time prior to 1st pass: 9.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.2781830606 -5.43D+01 3.14D-02 9.66D-02 10.0 - 2.25D-03 2.97D-03 - d= 0,ls=0.0,diis 2 -54.2982600681 -2.01D-02 1.19D-02 3.84D-02 10.1 - 7.08D-03 2.15D-02 - d= 0,ls=0.0,diis 3 -54.3148021289 -1.65D-02 7.93D-04 6.83D-05 10.2 - 8.13D-04 1.20D-04 - d= 0,ls=0.0,diis 4 -54.3148767179 -7.46D-05 2.44D-05 8.56D-07 10.3 - 1.61D-04 6.28D-06 - d= 0,ls=0.0,diis 5 -54.3148784127 -1.69D-06 1.45D-06 4.02D-10 10.4 - 3.69D-07 2.24D-11 - d= 0,ls=0.0,diis 6 -54.3148784129 -1.21D-10 1.07D-07 3.00D-12 10.5 - 4.03D-08 8.30D-13 - - - Total DFT energy = -54.314878412854 - One electron energy = -73.829521674005 - Coulomb energy = 25.989992629105 - Exchange-Corr. energy = -6.475349367954 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999383185 - - Total iterative time = 0.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.408516D+01 - MO Center= -2.2D-17, 6.9D-18, 2.5D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999549 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.076815D-01 - MO Center= 5.2D-16, 3.8D-16, 3.0D-16, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.600364 1 N s 3 0.485156 1 N s - 1 -0.253416 1 N s - - Vector 3 Occ=1.000000D+00 E=-2.732889D-01 - MO Center= -3.3D-16, 2.0D-16, 2.4D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.730954 1 N px 7 0.332202 1 N px - 5 -0.242437 1 N py - - Vector 4 Occ=1.000000D+00 E=-2.732889D-01 - MO Center= -1.1D-16, -1.9D-16, 1.9D-16, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.674996 1 N py 8 0.306771 1 N py - 6 -0.280488 1 N pz 4 0.262588 1 N px - - Vector 5 Occ=1.000000D+00 E=-2.732889D-01 - MO Center= 8.2D-17, -8.6D-17, -2.0D-16, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.717214 1 N pz 9 0.325958 1 N pz - 5 0.298078 1 N py - - Vector 6 Occ=0.000000D+00 E= 4.230248D-01 - MO Center= 4.5D-15, -1.2D-15, 1.4D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.058853 1 N px 4 -0.821471 1 N px - 8 -0.284727 1 N py 5 0.220895 1 N py - - Vector 7 Occ=0.000000D+00 E= 4.230248D-01 - MO Center= 3.7D-16, 1.3D-15, -4.6D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.005779 1 N py 5 -0.780295 1 N py - 9 -0.341256 1 N pz 7 0.272453 1 N px - 6 0.264751 1 N pz 4 -0.211372 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.230248D-01 - MO Center= 2.2D-16, 1.0D-15, 3.2D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.042009 1 N pz 6 -0.808403 1 N pz - 8 0.331084 1 N py 5 -0.256859 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.167102D-01 - MO Center= -5.1D-15, -1.2D-15, -3.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.968226 1 N s 2 -1.294655 1 N s - 10 -0.298624 1 N dxx 13 -0.298624 1 N dyy - 15 -0.298624 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.411629D+00 - MO Center= 1.4D-16, -3.3D-16, -9.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.444758 1 N dyz 11 -0.924780 1 N dxy - 12 -0.239668 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.411629D+00 - MO Center= -4.6D-17, 3.9D-17, -1.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.671081 1 N dxz 11 -0.431581 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.411629D+00 - MO Center= -5.5D-16, -1.4D-16, -4.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.389888 1 N dxy 14 0.949329 1 N dyz - 12 0.362902 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.411629D+00 - MO Center= 2.9D-17, 1.2D-16, 2.9D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.928497 1 N dzz 13 -0.772414 1 N dyy - 10 -0.156083 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.411629D+00 - MO Center= -2.2D-16, -3.9D-17, -5.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.984317 1 N dxx 13 -0.625058 1 N dyy - 15 -0.359258 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.733750D+00 - MO Center= -2.1D-17, -1.8D-17, -5.6D-17, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.674855 1 N s 10 -1.270892 1 N dxx - 13 -1.270892 1 N dyy 15 -1.270892 1 N dzz - 2 1.184439 1 N s 1 -0.433275 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.403308D+01 - MO Center= 3.6D-18, -4.2D-18, -1.2D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001950 1 N s - - Vector 2 Occ=1.000000D+00 E=-4.987351D-01 - MO Center= 4.2D-16, 4.4D-16, 3.6D-16, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.577471 1 N s 2 0.517564 1 N s - 1 -0.243224 1 N s - - Vector 3 Occ=0.000000D+00 E=-7.665766D-02 - MO Center= -5.3D-16, -4.8D-17, 6.1D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.647944 1 N px 7 0.496856 1 N px - - Vector 4 Occ=0.000000D+00 E=-7.665766D-02 - MO Center= 1.4D-16, -2.8D-16, -3.1D-16, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.487120 1 N pz 5 0.430133 1 N py - 9 0.373534 1 N pz 8 0.329835 1 N py - - Vector 5 Occ=0.000000D+00 E=-7.665766D-02 - MO Center= -2.7D-17, 2.0D-17, 1.3D-16, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.484690 1 N py 6 -0.433912 1 N pz - 8 0.371670 1 N py 9 -0.332733 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.459948D-01 - MO Center= 3.5D-15, 1.6D-15, 2.9D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.754425 1 N px 4 0.690248 1 N px - 9 -0.625557 1 N pz 6 0.572342 1 N pz - 8 -0.340732 1 N py 5 0.311747 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.459948D-01 - MO Center= 4.6D-16, 7.6D-17, -5.9D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.815668 1 N pz 6 0.746281 1 N pz - 7 0.634606 1 N px 4 -0.580622 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.459948D-01 - MO Center= -6.7D-16, 2.1D-15, -3.2D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.975674 1 N py 5 0.892676 1 N py - 7 0.323565 1 N px 4 -0.296040 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.259917D-01 - MO Center= -3.2D-15, -3.7D-15, -2.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.003188 1 N s 2 -1.277896 1 N s - 10 -0.348081 1 N dxx 13 -0.348081 1 N dyy - 15 -0.348081 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.613690D+00 - MO Center= 2.0D-19, -1.7D-17, 4.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.565633 1 N dxz 14 0.726927 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.613690D+00 - MO Center= -3.2D-16, -5.9D-17, -8.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.589756 1 N dxy 14 0.568110 1 N dyz - 12 -0.381333 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.613690D+00 - MO Center= 7.0D-17, -1.4D-16, -9.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.462234 1 N dyz 11 -0.674517 1 N dxy - 12 -0.632302 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.613690D+00 - MO Center= -6.0D-17, -1.7D-17, 1.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.967967 1 N dzz 13 -0.696743 1 N dyy - 10 -0.271224 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.613690D+00 - MO Center= -2.2D-16, 3.9D-17, -5.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.961120 1 N dxx 13 -0.714305 1 N dyy - 15 -0.246814 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.962870D+00 - MO Center= 3.2D-18, 7.3D-18, -2.2D-17, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.602540 1 N s 10 -1.258227 1 N dxx - 13 -1.258227 1 N dyy 15 -1.258227 1 N dzz - 2 1.240390 1 N s 1 -0.434140 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 8 6 9 12 - overlap 1.000 0.998 0.892 0.852 0.934 0.614 0.820 0.720 0.998 0.963 - - - alpha 11 12 13 14 15 - beta 10 11 13 14 15 - overlap 0.854 0.869 0.982 0.990 0.999 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7531 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 TPSS Exchange (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 10.6 - Time prior to 1st pass: 10.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.3795563658 -5.44D+01 3.30D-02 1.04D-01 10.7 - 2.50D-03 2.63D-03 - d= 0,ls=0.0,diis 2 -54.4002766792 -2.07D-02 1.26D-02 4.32D-02 10.8 - 7.26D-03 2.38D-02 - d= 0,ls=0.0,diis 3 -54.4190131346 -1.87D-02 5.84D-04 2.40D-05 10.9 - 1.04D-03 1.76D-04 - d= 0,ls=0.0,diis 4 -54.4190885487 -7.54D-05 1.70D-05 2.84D-07 11.1 - 1.59D-04 4.85D-06 - d= 0,ls=0.0,diis 5 -54.4190899073 -1.36D-06 1.59D-06 4.89D-10 11.2 - 2.73D-07 1.09D-10 - d= 0,ls=0.0,diis 6 -54.4190899075 -1.90D-10 5.58D-08 1.02D-12 11.3 - 4.74D-08 6.05D-13 - - - Total DFT energy = -54.419089907527 - One electron energy = -73.869472294658 - Coulomb energy = 26.038827904284 - Exchange-Corr. energy = -6.588445517153 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999396717 - - Total iterative time = 0.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.421322D+01 - MO Center= 1.7D-16, 1.8D-16, 1.7D-16, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999973 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.226425D-01 - MO Center= 1.0D-13, 1.0D-13, 1.0D-13, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.604909 1 N s 3 0.486714 1 N s - 1 -0.253999 1 N s - - Vector 3 Occ=1.000000D+00 E=-2.851458D-01 - MO Center= -5.1D-14, 1.5D-14, 3.4D-14, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.748762 1 N px 7 0.335299 1 N px - 6 -0.217329 1 N pz - - Vector 4 Occ=1.000000D+00 E=-2.851458D-01 - MO Center= -2.2D-14, -7.1D-14, -1.1D-13, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.630799 1 N pz 5 0.420691 1 N py - 9 0.282474 1 N pz 8 0.188387 1 N py - 4 0.181645 1 N px - - Vector 5 Occ=1.000000D+00 E=-2.851458D-01 - MO Center= 1.7D-14, 3.8D-16, 2.4D-14, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.656427 1 N py 6 -0.403415 1 N pz - 8 0.293951 1 N py 9 -0.180651 1 N pz - - Vector 6 Occ=0.000000D+00 E= 4.065058D-01 - MO Center= 2.4D-13, 2.4D-13, -2.2D-13, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.651198 1 N py 7 0.641609 1 N px - 9 -0.607667 1 N pz 5 -0.503021 1 N py - 4 -0.495614 1 N px 6 0.469395 1 N pz - - Vector 7 Occ=0.000000D+00 E= 4.065058D-01 - MO Center= -1.9D-13, 5.3D-13, 3.7D-13, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.866314 1 N py 5 -0.669188 1 N py - 9 0.596286 1 N pz 6 -0.460604 1 N pz - 7 -0.314520 1 N px 4 0.242953 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.065058D-01 - MO Center= 6.0D-13, -1.3D-13, 5.0D-13, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.833304 1 N px 9 0.692939 1 N pz - 4 -0.643689 1 N px 6 -0.535264 1 N pz - 8 -0.174416 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.020378D-01 - MO Center= -6.5D-13, -6.5D-13, -6.5D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.977073 1 N s 2 -1.288041 1 N s - 10 -0.304883 1 N dxx 13 -0.304883 1 N dyy - 15 -0.304883 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.426476D+00 - MO Center= -1.4D-14, -8.3D-16, -2.7D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.356424 1 N dxy 12 -0.941866 1 N dxz - 14 0.511825 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.426476D+00 - MO Center= 4.4D-16, -1.7D-14, -9.7D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.557850 1 N dyz 11 -0.566596 1 N dxy - 15 0.265567 1 N dzz 13 -0.223902 1 N dyy - - Vector 12 Occ=0.000000D+00 E= 1.426476D+00 - MO Center= -1.6D-14, -1.2D-14, -1.8D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.447218 1 N dxz 11 0.912844 1 N dxy - 14 0.220253 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.426476D+00 - MO Center= 4.5D-16, -1.6D-14, -1.3D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.870989 1 N dyy 15 -0.780752 1 N dzz - 14 0.494297 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.426476D+00 - MO Center= -2.0D-14, -2.9D-15, -5.5D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.992123 1 N dxx 15 -0.556908 1 N dzz - 13 -0.435215 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.739485D+00 - MO Center= 2.4D-15, 2.3D-15, 2.3D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.663945 1 N s 10 -1.269404 1 N dxx - 13 -1.269404 1 N dyy 15 -1.269404 1 N dzz - 2 1.189332 1 N s 1 -0.432271 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.414555D+01 - MO Center= 2.4D-16, 2.5D-16, 2.3D-16, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.002277 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.070841D-01 - MO Center= 2.3D-13, 2.3D-13, 2.3D-13, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.574150 1 N s 2 0.518329 1 N s - 1 -0.242845 1 N s - - Vector 3 Occ=0.000000D+00 E=-8.340418D-02 - MO Center= 5.5D-15, 1.6D-14, 6.3D-14, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.487158 1 N pz 4 -0.377694 1 N px - 9 0.369906 1 N pz 7 -0.286788 1 N px - 5 -0.221702 1 N py 8 -0.168341 1 N py - - Vector 4 Occ=0.000000D+00 E=-8.340418D-02 - MO Center= -2.6D-13, -1.2D-14, -2.2D-13, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.498177 1 N px 6 0.419176 1 N pz - 7 0.378273 1 N px 9 0.318286 1 N pz - - Vector 5 Occ=0.000000D+00 E=-8.340418D-02 - MO Center= 9.4D-14, -1.7D-13, -1.0D-14, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.612158 1 N py 8 0.464820 1 N py - 4 -0.195690 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.382650D-01 - MO Center= -1.7D-14, 1.5D-14, -1.5D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.747953 1 N py 7 -0.721081 1 N px - 5 -0.682101 1 N py 4 0.657595 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.382650D-01 - MO Center= 1.3D-12, 1.3D-12, 4.8D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.723305 1 N px 8 -0.700204 1 N py - 4 0.659623 1 N px 5 0.638556 1 N py - 9 -0.256917 1 N pz 6 0.234298 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.382650D-01 - MO Center= -1.4D-13, -1.3D-13, 7.2D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.006670 1 N pz 6 0.918039 1 N pz - 7 0.190616 1 N px 4 -0.173833 1 N px - 8 0.172461 1 N py 5 -0.157277 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.130106D-01 - MO Center= -1.2D-12, -1.2D-12, -1.2D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.004272 1 N s 2 -1.276973 1 N s - 10 -0.348401 1 N dxx 13 -0.348401 1 N dyy - 15 -0.348401 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.604633D+00 - MO Center= -2.7D-14, 4.8D-15, -5.5D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.431422 1 N dxz 11 -0.964287 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.604633D+00 - MO Center= 1.8D-15, -2.3D-14, -1.4D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.118308 1 N dxy 14 -1.048501 1 N dyz - 12 0.804940 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.604633D+00 - MO Center= -2.7D-14, -4.0D-14, -4.2D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.348217 1 N dyz 11 0.856498 1 N dxy - 12 0.544783 1 N dxz 10 -0.221910 1 N dxx - - Vector 13 Occ=0.000000D+00 E= 1.604633D+00 - MO Center= -2.0D-14, -8.9D-15, -3.6D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.974847 1 N dzz 10 -0.596456 1 N dxx - 13 -0.378391 1 N dyy 11 -0.247142 1 N dxy - 14 -0.200935 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.604633D+00 - MO Center= -2.5D-14, -3.0D-14, -3.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.922113 1 N dyy 10 -0.769117 1 N dxx - 14 -0.195827 1 N dyz 11 -0.157701 1 N dxy - 15 -0.152997 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.952735D+00 - MO Center= 6.4D-15, 6.4D-15, 6.4D-15, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.602374 1 N s 10 -1.258136 1 N dxx - 13 -1.258136 1 N dyy 15 -1.258136 1 N dzz - 2 1.241017 1 N s 1 -0.433659 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 8 6 6 9 10 - overlap 1.000 0.998 0.755 0.747 0.725 0.735 0.755 0.640 0.998 0.878 - - - alpha 11 12 13 14 15 - beta 11 11 13 14 15 - overlap 0.729 0.654 0.721 0.734 0.999 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7532 (Exact = 3.7500) - - - Task times cpu: 0.8s wall: 0.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M05 Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 11.3 - Time prior to 1st pass: 11.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.3692927805 -5.44D+01 3.55D-02 1.24D-01 11.4 - 3.45D-03 6.24D-03 - d= 0,ls=0.0,diis 2 -54.3874780336 -1.82D-02 1.53D-02 5.41D-02 11.5 - 8.31D-03 2.86D-02 - d= 0,ls=0.0,diis 3 -54.4111917504 -2.37D-02 1.45D-03 4.04D-04 11.6 - 6.47D-04 1.04D-04 - d= 0,ls=0.0,diis 4 -54.4113491142 -1.57D-04 1.02D-04 4.57D-06 11.7 - 2.50D-04 8.98D-06 - d= 0,ls=0.0,diis 5 -54.4113528139 -3.70D-06 4.04D-06 1.43D-09 11.8 - 1.38D-05 6.91D-08 - d= 0,ls=0.0,diis 6 -54.4113528265 -1.26D-08 6.91D-07 6.74D-11 11.9 - 8.80D-07 1.46D-10 - - - Total DFT energy = -54.411352826492 - One electron energy = -73.880200553130 - Coulomb energy = 26.048332293452 - Exchange-Corr. energy = -6.579484566814 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999409089 - - Total iterative time = 0.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.398497D+01 - MO Center= 2.8D-16, 2.7D-16, 2.7D-16, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.998562 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.780527D-01 - MO Center= 2.4D-13, 2.4D-13, 2.4D-13, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.595027 1 N s 3 0.485357 1 N s - 1 -0.253218 1 N s - - Vector 3 Occ=1.000000D+00 E=-2.691827D-01 - MO Center= -3.0D-13, -1.4D-13, -1.4D-13, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.635514 1 N px 6 0.329571 1 N pz - 5 0.315649 1 N py 7 0.280733 1 N px - - Vector 4 Occ=1.000000D+00 E=-2.691827D-01 - MO Center= 1.0D-13, -7.5D-14, -1.1D-14, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.610573 1 N py 4 -0.427038 1 N px - 8 0.269716 1 N py 6 0.238679 1 N pz - 7 -0.188641 1 N px - - Vector 5 Occ=1.000000D+00 E=-2.691827D-01 - MO Center= 3.9D-14, 5.1D-14, -6.0D-15, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.668240 1 N pz 5 -0.373758 1 N py - 9 0.295189 1 N pz 8 -0.165105 1 N py - 4 -0.160903 1 N px - - Vector 6 Occ=0.000000D+00 E= 3.903289D-01 - MO Center= 6.5D-13, 1.2D-12, 6.9D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.965285 1 N py 5 -0.742679 1 N py - 7 0.524976 1 N px 4 -0.403911 1 N px - - Vector 7 Occ=0.000000D+00 E= 3.903289D-01 - MO Center= 2.4D-13, -1.3D-13, -3.6D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.958790 1 N px 4 -0.737682 1 N px - 8 -0.520432 1 N py 5 0.400415 1 N py - - Vector 8 Occ=0.000000D+00 E= 3.903289D-01 - MO Center= 1.0D-13, -6.7D-14, 1.0D-12, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.090905 1 N pz 6 -0.839330 1 N pz - - Vector 9 Occ=0.000000D+00 E= 4.955661D-01 - MO Center= -9.8D-13, -9.8D-13, -9.8D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.989120 1 N s 2 -1.280151 1 N s - 10 -0.315328 1 N dxx 13 -0.315328 1 N dyy - 15 -0.315328 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.374455D+00 - MO Center= -2.7D-14, -1.5D-14, -1.7D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.346649 1 N dxy 14 0.973421 1 N dyz - 12 -0.487177 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.374455D+00 - MO Center= -9.0D-15, -2.7D-14, -8.0D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.390034 1 N dyz 11 -0.744971 1 N dxy - 12 0.714473 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.374455D+00 - MO Center= -2.1D-14, -1.4D-14, -3.2D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.497396 1 N dxz 11 0.792267 1 N dxy - 14 -0.346533 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.374455D+00 - MO Center= -3.8D-15, -2.0D-14, -3.6D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.964533 1 N dzz 13 -0.707508 1 N dyy - 10 -0.257026 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.374455D+00 - MO Center= -3.4D-14, -1.8D-14, -1.6D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.964759 1 N dxx 13 -0.705864 1 N dyy - 15 -0.258895 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.639989D+00 - MO Center= 1.5D-15, 1.4D-15, 1.4D-15, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.649935 1 N s 10 -1.266849 1 N dxx - 13 -1.266849 1 N dyy 15 -1.266849 1 N dzz - 2 1.202740 1 N s 1 -0.436154 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.392795D+01 - MO Center= 1.6D-16, 1.5D-16, 1.6D-16, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001733 1 N s - - Vector 2 Occ=1.000000D+00 E=-4.801950D-01 - MO Center= 1.9D-13, 1.9D-13, 1.9D-13, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.578757 1 N s 2 0.521842 1 N s - 1 -0.244010 1 N s - - Vector 3 Occ=0.000000D+00 E=-9.385992D-02 - MO Center= -6.8D-15, 4.3D-14, 9.6D-15, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.468272 1 N py 4 0.443617 1 N px - 8 -0.347324 1 N py 7 0.329038 1 N px - - Vector 4 Occ=0.000000D+00 E=-9.385992D-02 - MO Center= -1.8D-13, -2.1D-13, -1.3D-13, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.452917 1 N py 4 0.381063 1 N px - 8 0.335935 1 N py 6 0.294994 1 N pz - 7 0.282640 1 N px 9 0.218802 1 N pz - - Vector 5 Occ=0.000000D+00 E=-9.385992D-02 - MO Center= 3.9D-14, 2.5D-14, -2.2D-14, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.573632 1 N pz 9 0.425471 1 N pz - 4 -0.308803 1 N px 7 -0.229044 1 N px - - Vector 6 Occ=0.000000D+00 E= 4.760059D-01 - MO Center= -1.0D-13, 8.4D-13, 8.9D-14, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.029334 1 N py 5 -0.931461 1 N py - - Vector 7 Occ=0.000000D+00 E= 4.760059D-01 - MO Center= 9.0D-13, 1.1D-13, -6.8D-14, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.031331 1 N px 4 -0.933268 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.760059D-01 - MO Center= 7.3D-14, -8.3D-14, 8.5D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.033536 1 N pz 6 -0.935263 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.673284D-01 - MO Center= -8.5D-13, -8.5D-13, -8.4D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.009440 1 N s 2 -1.272956 1 N s - 10 -0.352478 1 N dxx 13 -0.352478 1 N dyy - 15 -0.352478 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.502680D+00 - MO Center= -1.7D-14, -1.0D-14, 1.9D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.662486 1 N dxy 12 -0.465870 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.502680D+00 - MO Center= 6.2D-16, -2.8D-15, -1.6D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.252543 1 N dxz 14 -1.114449 1 N dyz - 11 0.432505 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.502680D+00 - MO Center= -1.6D-14, -2.0D-14, -2.0D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.316387 1 N dyz 12 1.095824 1 N dxz - 11 0.206014 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.502680D+00 - MO Center= -7.3D-15, -2.2D-14, -4.7D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.997328 1 N dyy 10 -0.548027 1 N dxx - 15 -0.449300 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.502680D+00 - MO Center= -1.6D-14, -2.8D-16, -1.7D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.890807 1 N dzz 10 0.831403 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 2.725531D+00 - MO Center= -1.4D-14, -1.4D-14, -1.4D-14, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.594233 1 N s 10 -1.257000 1 N dxx - 13 -1.257000 1 N dyy 15 -1.257000 1 N dzz - 2 1.243675 1 N s 1 -0.434384 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 7 8 9 10 - overlap 1.000 0.999 0.924 0.844 0.911 0.806 0.806 0.990 0.998 0.863 - - - alpha 11 12 13 14 15 - beta 12 11 14 13 15 - overlap 0.819 0.867 0.741 0.744 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7527 (Exact = 3.7500) - - - Task times cpu: 0.6s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M05-2X Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 12.0 - Time prior to 1st pass: 12.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.3748088051 -5.44D+01 3.26D-02 8.87D-02 12.1 - 6.47D-03 3.20D-02 - d= 0,ls=0.0,diis 2 -54.3759382872 -1.13D-03 1.74D-02 7.92D-02 12.2 - 8.00D-03 2.65D-02 - d= 0,ls=0.0,diis 3 -54.4042513333 -2.83D-02 1.53D-03 9.27D-04 12.3 - 8.11D-04 3.95D-04 - d= 0,ls=0.0,diis 4 -54.4045544786 -3.03D-04 2.11D-05 2.45D-07 12.4 - 1.43D-05 9.68D-08 - d= 0,ls=0.0,diis 5 -54.4045545048 -2.62D-08 4.43D-06 4.67D-09 12.5 - 2.36D-06 2.32D-09 - - - Total DFT energy = -54.404554504830 - One electron energy = -73.685170065172 - Coulomb energy = 25.815959049815 - Exchange-Corr. energy = -6.535343489473 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999321712 - - Total iterative time = 0.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.387337D+01 - MO Center= 9.0D-16, 8.9D-16, 9.0D-16, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000031 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.983937D-01 - MO Center= 8.5D-13, 8.5D-13, 8.5D-13, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.566811 1 N s 2 0.561549 1 N s - 1 -0.252483 1 N s - - Vector 3 Occ=1.000000D+00 E=-2.391590D-01 - MO Center= 7.3D-15, 2.0D-13, 9.5D-14, r^2= 7.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.561878 1 N px 5 -0.512390 1 N py - 7 0.272659 1 N px 8 -0.248644 1 N py - - Vector 4 Occ=1.000000D+00 E=-2.391590D-01 - MO Center= -8.0D-13, -9.1D-13, -3.5D-14, r^2= 7.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.565298 1 N py 4 0.506537 1 N px - 8 0.274319 1 N py 7 0.245804 1 N px - - Vector 5 Occ=1.000000D+00 E=-2.391590D-01 - MO Center= 2.1D-13, 1.2D-13, -6.5D-13, r^2= 7.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.756338 1 N pz 9 0.367023 1 N pz - - Vector 6 Occ=0.000000D+00 E= 3.588762D-01 - MO Center= 2.7D-12, 1.5D-12, 1.9D-13, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.947376 1 N px 4 -0.749440 1 N px - 8 0.536302 1 N py 5 -0.424252 1 N py - - Vector 7 Occ=0.000000D+00 E= 3.588762D-01 - MO Center= -3.9D-13, 6.8D-13, -2.0D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.949638 1 N py 5 -0.751229 1 N py - 7 -0.536294 1 N px 4 0.424246 1 N px - - Vector 8 Occ=0.000000D+00 E= 3.588762D-01 - MO Center= -1.3D-13, -3.9D-14, 2.0D-12, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.088493 1 N pz 6 -0.861073 1 N pz - - Vector 9 Occ=0.000000D+00 E= 4.879095D-01 - MO Center= -2.1D-12, -2.1D-12, -2.1D-12, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.919443 1 N s 2 -1.336213 1 N s - 10 -0.275807 1 N dxx 13 -0.275807 1 N dyy - 15 -0.275807 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.308038D+00 - MO Center= -2.3D-14, -6.1D-14, -1.1D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.593395 1 N dyz 11 0.541336 1 N dxy - 12 -0.400021 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.308038D+00 - MO Center= -9.6D-14, -4.0D-14, -1.0D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.188881 1 N dxz 11 -1.067191 1 N dxy - 14 0.659164 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.308038D+00 - MO Center= -8.6D-14, -9.3D-14, -9.3D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.251882 1 N dxy 12 1.187076 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.308038D+00 - MO Center= 4.6D-15, -8.3D-14, -1.1D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.920107 1 N dzz 13 -0.792585 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.308038D+00 - MO Center= -1.3D-13, -5.6D-14, -2.8D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.989874 1 N dxx 13 -0.605674 1 N dyy - 15 -0.384200 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.350904D+00 - MO Center= 2.5D-14, 2.5D-14, 2.5D-14, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.705550 1 N s 10 -1.275927 1 N dxx - 13 -1.275927 1 N dyy 15 -1.275927 1 N dzz - 2 1.157011 1 N s 1 -0.430576 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.385308D+01 - MO Center= 1.0D-16, 1.0D-16, 9.8D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999228 1 N s - - Vector 2 Occ=1.000000D+00 E=-4.915288D-01 - MO Center= 5.2D-13, 5.2D-13, 5.2D-13, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.581165 1 N s 2 0.557833 1 N s - 1 -0.253949 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.518623D-01 - MO Center= -4.1D-13, 1.5D-13, 2.9D-15, r^2= 8.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.719779 1 N px 7 0.390093 1 N px - - Vector 4 Occ=0.000000D+00 E=-1.518623D-01 - MO Center= -5.7D-14, -5.7D-13, 2.6D-14, r^2= 8.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.725095 1 N py 8 0.392974 1 N py - - Vector 5 Occ=0.000000D+00 E=-1.518623D-01 - MO Center= 1.2D-13, 7.6D-14, -3.7D-13, r^2= 8.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.732139 1 N pz 9 0.396792 1 N pz - - Vector 6 Occ=0.000000D+00 E= 3.759493D-01 - MO Center= -2.8D-13, 8.2D-13, -2.2D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.023737 1 N py 5 -0.837627 1 N py - 7 -0.343408 1 N px 4 0.280978 1 N px - - Vector 7 Occ=0.000000D+00 E= 3.759493D-01 - MO Center= 1.8D-12, 6.1D-13, 1.6D-13, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.019683 1 N px 4 -0.834311 1 N px - 8 0.344154 1 N py 5 -0.281589 1 N py - - Vector 8 Occ=0.000000D+00 E= 3.759493D-01 - MO Center= -1.2D-13, -1.1D-14, 1.3D-12, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.075936 1 N pz 6 -0.880337 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.172342D-01 - MO Center= -1.4D-12, -1.4D-12, -1.4D-12, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.971874 1 N s 2 -1.300078 1 N s - 10 -0.317792 1 N dxx 13 -0.317792 1 N dyy - 15 -0.317792 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.394794D+00 - MO Center= -5.0D-14, 7.6D-15, -6.1D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.694699 1 N dxz 14 -0.286092 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.394794D+00 - MO Center= -6.1D-14, -7.2D-14, -7.0D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.284927 1 N dyz 11 1.132644 1 N dxy - 12 0.244588 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.394794D+00 - MO Center= -1.2D-14, -6.1D-14, 7.3D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.306745 1 N dxy 14 -1.120428 1 N dyz - 12 -0.171056 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.394794D+00 - MO Center= 8.5D-16, -5.9D-14, -5.8D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.882169 1 N dyy 15 -0.845380 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.394794D+00 - MO Center= -7.5D-14, -1.4D-14, -1.5D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.991448 1 N dxx 15 -0.524328 1 N dzz - 13 -0.467120 1 N dyy 12 -0.190717 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 2.471628D+00 - MO Center= -6.2D-15, -6.2D-15, -6.2D-15, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.639639 1 N s 10 -1.266053 1 N dxx - 13 -1.266053 1 N dyy 15 -1.266053 1 N dzz - 2 1.199199 1 N s 1 -0.433282 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 7 6 8 9 11 - overlap 1.000 1.000 0.855 0.855 1.000 0.982 0.982 0.999 0.999 0.852 - - - alpha 11 12 13 14 15 - beta 12 10 13 14 15 - overlap 0.782 0.665 0.981 0.972 0.999 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7500 (Exact = 3.7500) - - - Task times cpu: 0.6s wall: 0.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06 Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 12.5 - Time prior to 1st pass: 12.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -52.5798174301 -5.26D+01 1.55D-02 1.55D-01 12.7 - 6.98D-03 7.85D-02 - d= 0,ls=0.0,diis 2 -52.5951606440 -1.53D-02 8.26D-03 5.84D-03 12.8 - 5.47D-03 3.99D-03 - d= 0,ls=0.0,diis 3 -52.5961322081 -9.72D-04 4.25D-03 5.19D-03 12.9 - 1.47D-03 1.46D-03 - d= 0,ls=0.0,diis 4 -52.5980292096 -1.90D-03 8.03D-05 4.41D-06 13.0 - 4.37D-04 1.63D-05 - d= 0,ls=0.0,diis 5 -52.5980364079 -7.20D-06 1.31D-05 4.30D-08 13.1 - 6.33D-06 1.89D-08 - d= 0,ls=0.0,diis 6 -52.5980364269 -1.90D-08 1.82D-07 1.52D-11 13.2 - 2.64D-07 6.40D-12 - - - Total DFT energy = -52.598036426934 - One electron energy = -73.217714422829 - Coulomb energy = 25.267123155237 - Exchange-Corr. energy = -4.647445159342 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999184874 - - Total iterative time = 0.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.353996D+01 - MO Center= -6.3D-16, -6.3D-16, -6.2D-16, r^2= 2.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.993031 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.892769D-01 - MO Center= -4.8D-13, -4.8D-13, -4.8D-13, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.545018 1 N s 3 0.530800 1 N s - 1 -0.255048 1 N s - - Vector 3 Occ=1.000000D+00 E=-1.830781D-01 - MO Center= -2.0D-13, 3.6D-13, 6.8D-14, r^2= 8.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.671297 1 N py 8 0.370326 1 N py - 4 -0.215386 1 N px 6 0.207226 1 N pz - - Vector 4 Occ=1.000000D+00 E=-1.830781D-01 - MO Center= 5.5D-13, 1.4D-13, -7.1D-14, r^2= 8.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.698654 1 N px 7 0.385418 1 N px - 5 0.227467 1 N py - - Vector 5 Occ=1.000000D+00 E=-1.830781D-01 - MO Center= -2.1D-14, -1.7D-13, 3.3D-13, r^2= 8.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.704923 1 N pz 9 0.388876 1 N pz - 5 -0.193888 1 N py - - Vector 6 Occ=0.000000D+00 E= 4.722988D-01 - MO Center= -1.3D-12, -2.7D-12, 1.6D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.968940 1 N py 5 -0.797172 1 N py - 7 0.469672 1 N px 4 -0.386411 1 N px - - Vector 7 Occ=0.000000D+00 E= 4.722988D-01 - MO Center= 5.3D-13, -2.8D-13, -5.0D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.728131 1 N px 9 -0.691451 1 N pz - 4 -0.599052 1 N px 6 0.568875 1 N pz - 8 -0.392773 1 N py 5 0.323145 1 N py - - Vector 8 Occ=0.000000D+00 E= 4.722988D-01 - MO Center= -1.6D-12, 6.5D-13, -2.0D-12, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.825427 1 N pz 6 -0.679100 1 N pz - 7 0.641705 1 N px 4 -0.527947 1 N px - 8 -0.263506 1 N py 5 0.216793 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.561479D-01 - MO Center= 2.3D-12, 2.3D-12, 2.3D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.001253 1 N s 2 -1.276893 1 N s - 10 -0.336777 1 N dxx 13 -0.336777 1 N dyy - 15 -0.336777 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.496371D+00 - MO Center= 5.0D-14, 1.2D-14, -1.3D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.458549 1 N dxy 12 -0.911545 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.496371D+00 - MO Center= 3.0D-14, 6.9D-14, 7.1D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.630137 1 N dyz 12 0.414664 1 N dxz - 11 0.363205 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.496371D+00 - MO Center= 2.9D-14, 2.9D-14, 5.8D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.408937 1 N dxz 11 0.847207 1 N dxy - 14 -0.542393 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.496371D+00 - MO Center= 1.6D-14, 3.7D-14, 7.3D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.970137 1 N dzz 13 -0.655703 1 N dyy - 10 -0.314434 1 N dxx 14 -0.181591 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.496371D+00 - MO Center= 6.7D-14, 4.6D-14, 3.1D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.946223 1 N dxx 13 -0.747890 1 N dyy - 15 -0.198333 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.860279D+00 - MO Center= -7.2D-15, -7.2D-15, -7.3D-15, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.621016 1 N s 10 -1.261293 1 N dxx - 13 -1.261293 1 N dyy 15 -1.261293 1 N dzz - 2 1.229357 1 N s 1 -0.447160 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.348997D+01 - MO Center= 3.7D-16, 3.7D-16, 3.7D-16, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.995969 1 N s - - Vector 2 Occ=1.000000D+00 E=-4.234166D-01 - MO Center= -2.1D-13, -2.1D-13, -2.1D-13, r^2= 6.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.600762 1 N s 2 0.475328 1 N s - 1 -0.244339 1 N s - - Vector 3 Occ=0.000000D+00 E=-3.084005D-02 - MO Center= 1.3D-13, 2.2D-13, 1.1D-13, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.479318 1 N py 8 0.401999 1 N py - 4 0.306214 1 N px 6 0.266115 1 N pz - 7 0.256819 1 N px 9 0.223188 1 N pz - - Vector 4 Occ=0.000000D+00 E=-3.084005D-02 - MO Center= 1.5D-14, -3.7D-14, -2.8D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.548117 1 N px 7 0.459700 1 N px - 5 -0.274014 1 N py 8 -0.229813 1 N py - - Vector 5 Occ=0.000000D+00 E=-3.084005D-02 - MO Center= -2.1D-14, -5.3D-14, 4.3D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.551995 1 N pz 9 0.462953 1 N pz - 5 -0.299167 1 N py 8 -0.250908 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.836947D-01 - MO Center= 4.6D-14, -1.3D-13, -1.2D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.958023 1 N py 5 0.903065 1 N py - 7 0.351210 1 N px 4 -0.331062 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.836947D-01 - MO Center= -1.1D-13, -4.5D-14, 6.3D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.829942 1 N px 4 0.782331 1 N px - 9 0.487518 1 N pz 6 -0.459551 1 N pz - 8 -0.350755 1 N py 5 0.330633 1 N py - - Vector 8 Occ=0.000000D+00 E= 5.836947D-01 - MO Center= -1.3D-13, -2.5D-14, -2.5D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.896372 1 N pz 6 0.844951 1 N pz - 7 -0.487190 1 N px 4 0.459242 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.791714D-01 - MO Center= 1.7D-13, 1.7D-13, 1.7D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.984326 1 N s 2 -1.293297 1 N s - 10 -0.343174 1 N dxx 13 -0.343174 1 N dyy - 15 -0.343174 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.615859D+00 - MO Center= 1.5D-14, 2.3D-14, 6.0D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.602756 1 N dxy 12 0.584632 1 N dxz - 14 -0.289615 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.615859D+00 - MO Center= 1.9D-14, -3.9D-15, 1.1D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.622655 1 N dxz 11 -0.590524 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.615859D+00 - MO Center= 4.8D-15, 2.3D-14, 2.4D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.695701 1 N dyz 11 0.273745 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.615859D+00 - MO Center= -5.9D-16, 2.0D-14, 1.8D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.889576 1 N dyy 15 -0.839770 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.615859D+00 - MO Center= 2.6D-14, 2.6D-15, 5.8D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.989084 1 N dxx 15 -0.536220 1 N dzz - 13 -0.452864 1 N dyy 14 0.199839 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.978809D+00 - MO Center= 4.7D-14, 4.7D-14, 4.7D-14, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.617409 1 N s 10 -1.259590 1 N dxx - 13 -1.259590 1 N dyy 15 -1.259590 1 N dzz - 2 1.241242 1 N s 1 -0.445848 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 4 5 6 7 8 9 11 - overlap 1.000 0.999 0.711 0.693 0.961 0.682 0.723 0.924 0.999 0.772 - - - alpha 11 12 13 14 15 - beta 12 10 13 14 15 - overlap 0.969 0.781 0.919 0.912 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7521 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-L Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 13.2 - Time prior to 1st pass: 13.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.3316255594 -5.43D+01 3.04D-02 9.74D-02 13.4 - 3.82D-03 4.46D-03 - d= 0,ls=0.0,diis 2 -54.3610083018 -2.94D-02 9.08D-03 2.18D-02 13.5 - 6.42D-03 1.96D-02 - d= 0,ls=0.0,diis 3 -54.3721828579 -1.12D-02 7.25D-04 6.57D-05 13.6 - 2.43D-03 6.19D-04 - d= 0,ls=0.0,diis 4 -54.3725134993 -3.31D-04 3.76D-04 1.04D-05 13.7 - 8.26D-04 2.87D-05 - d= 0,ls=0.0,diis 5 -54.3725393071 -2.58D-05 2.52D-05 2.97D-08 13.8 - 7.77D-05 2.10D-07 - d= 0,ls=0.0,diis 6 -54.3725394542 -1.47D-07 3.19D-07 1.48D-11 13.9 - 5.09D-07 2.83D-11 - - - Total DFT energy = -54.372539454204 - One electron energy = -73.881511436804 - Coulomb energy = 26.058523828720 - Exchange-Corr. energy = -6.549551846119 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999411789 - - Total iterative time = 0.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.426861D+01 - MO Center= -1.9D-16, -2.1D-16, -1.9D-16, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999640 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.837982D-01 - MO Center= -1.3D-13, -1.3D-13, -1.3D-13, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.616546 1 N s 3 0.453325 1 N s - 1 -0.254088 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.050090D-01 - MO Center= 1.3D-13, 1.5D-13, 8.2D-14, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.542054 1 N py 4 0.466658 1 N px - 6 0.318991 1 N pz 8 0.238509 1 N py - 7 0.205334 1 N px - - Vector 4 Occ=1.000000D+00 E=-3.050090D-01 - MO Center= -1.3D-15, -5.0D-14, 1.6D-15, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.556251 1 N py 6 -0.416021 1 N pz - 4 -0.361745 1 N px 8 0.244756 1 N py - 9 -0.183053 1 N pz 7 -0.159172 1 N px - - Vector 5 Occ=1.000000D+00 E=-3.050090D-01 - MO Center= -4.1D-14, -1.7D-14, 3.0D-15, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.581824 1 N pz 4 -0.514508 1 N px - 9 0.256009 1 N pz 7 -0.226389 1 N px - - Vector 6 Occ=0.000000D+00 E= 4.394755D-01 - MO Center= 1.0D-13, -2.4D-13, -4.7D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.015662 1 N py 5 -0.780547 1 N py - 7 -0.419162 1 N px 4 0.322130 1 N px - - Vector 7 Occ=0.000000D+00 E= 4.394755D-01 - MO Center= -5.7D-13, -2.3D-13, -4.1D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.014317 1 N px 4 -0.779513 1 N px - 8 0.416383 1 N py 5 -0.319995 1 N py - - Vector 8 Occ=0.000000D+00 E= 4.394755D-01 - MO Center= 2.4D-14, 2.3D-14, -4.0D-13, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.096062 1 N pz 6 -0.842335 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.139028D-01 - MO Center= 4.3D-13, 4.4D-13, 4.3D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.994368 1 N s 2 -1.271989 1 N s - 10 -0.313318 1 N dxx 13 -0.313318 1 N dyy - 15 -0.313318 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.452246D+00 - MO Center= 1.4D-14, 8.2D-15, 1.1D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.305462 1 N dxy 14 1.007979 1 N dyz - 12 -0.491051 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.452246D+00 - MO Center= 7.3D-16, 2.0D-14, 2.9D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.382174 1 N dyz 11 -1.017185 1 N dxy - 12 0.185081 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.452246D+00 - MO Center= 1.9D-14, 8.8D-15, 2.1D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.643780 1 N dxz 11 0.508010 1 N dxy - 14 0.164787 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.452246D+00 - MO Center= 3.1D-15, 1.2D-14, 2.3D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.954764 1 N dzz 13 -0.699786 1 N dyy - 10 -0.254978 1 N dxx 14 -0.214614 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.452246D+00 - MO Center= 2.3D-14, 1.2D-14, 2.3D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.966423 1 N dxx 13 -0.703126 1 N dyy - 15 -0.263297 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.853160D+00 - MO Center= -7.1D-15, -7.1D-15, -7.1D-15, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.652695 1 N s 10 -1.267314 1 N dxx - 13 -1.267314 1 N dyy 15 -1.267314 1 N dzz - 2 1.200575 1 N s 1 -0.433551 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.419091D+01 - MO Center= 7.7D-16, 7.5D-16, 7.4D-16, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.003647 1 N s - - Vector 2 Occ=1.000000D+00 E=-4.992154D-01 - MO Center= 2.3D-13, 2.3D-13, 2.3D-13, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.558709 1 N s 2 0.490222 1 N s - 1 -0.234164 1 N s - - Vector 3 Occ=0.000000D+00 E=-5.382257D-02 - MO Center= -3.0D-13, -3.1D-13, -3.0D-13, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.356161 1 N py 4 0.345274 1 N px - 6 0.342271 1 N pz 8 0.326854 1 N py - 7 0.316863 1 N px 9 0.314107 1 N pz - - Vector 4 Occ=0.000000D+00 E=-5.382257D-02 - MO Center= 2.6D-14, 2.9D-14, 2.9D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.490657 1 N px 7 0.450283 1 N px - 6 -0.287841 1 N pz 9 -0.264156 1 N pz - 5 -0.199043 1 N py 8 -0.182665 1 N py - - Vector 5 Occ=0.000000D+00 E=-5.382257D-02 - MO Center= 2.7D-14, 3.5D-14, 2.2D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.443560 1 N py 8 0.407062 1 N py - 6 -0.403996 1 N pz 9 -0.370753 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.905245D-01 - MO Center= -6.7D-14, 1.8D-12, 1.7D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.004899 1 N py 5 0.976285 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.905245D-01 - MO Center= 2.0D-12, -1.6D-14, 9.3D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.919458 1 N px 4 0.893277 1 N px - 9 -0.418962 1 N pz 6 0.407033 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.905245D-01 - MO Center= -2.7D-13, -7.0D-14, 6.0D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.914168 1 N pz 6 0.888138 1 N pz - 7 0.417328 1 N px 4 -0.405445 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.678639D-01 - MO Center= -1.6D-12, -1.6D-12, -1.6D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.026369 1 N s 2 -1.259861 1 N s - 10 -0.368368 1 N dxx 13 -0.368368 1 N dyy - 15 -0.368368 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.654585D+00 - MO Center= -1.7D-14, -2.9D-14, 5.9D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.608335 1 N dxy 14 -0.627578 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.654585D+00 - MO Center= -2.9D-14, -6.5D-15, -2.9D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.708413 1 N dxz 14 0.200355 1 N dyz - 11 0.166054 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.654585D+00 - MO Center= -9.6D-15, -2.4D-14, -3.5D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.577268 1 N dyz 11 0.620048 1 N dxy - 12 -0.261764 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.654585D+00 - MO Center= -9.8D-15, -5.5D-15, -3.4D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.993736 1 N dzz 10 -0.544119 1 N dxx - 13 -0.449616 1 N dyy 14 -0.161854 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.654585D+00 - MO Center= -2.6D-14, -2.6D-14, 1.4D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 -0.889322 1 N dyy 10 0.821917 1 N dxx - 14 0.228103 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 3.074376D+00 - MO Center= 3.6D-14, 3.6D-14, 3.6D-14, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.579862 1 N s 2 1.269567 1 N s - 10 -1.252291 1 N dxx 13 -1.252291 1 N dyy - 15 -1.252291 1 N dzz 1 -0.435863 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 8 9 12 - overlap 1.000 0.997 0.963 0.905 0.914 0.918 0.849 0.912 0.996 0.842 - - - alpha 11 12 13 14 15 - beta 10 11 13 14 15 - overlap 0.843 0.976 0.944 0.934 0.999 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7562 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.54000002 Hartree-Fock Exchange - 1.00000000 M06-2X Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 13.9 - Time prior to 1st pass: 13.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.3447770765 -5.43D+01 2.45D-02 9.08D-02 14.1 - 3.35D-03 7.68D-03 - d= 0,ls=0.0,diis 2 -54.3759190756 -3.11D-02 5.29D-03 1.19D-02 14.2 - 5.87D-03 1.30D-02 - d= 0,ls=0.0,diis 3 -54.3814742658 -5.56D-03 9.61D-04 9.07D-05 14.3 - 1.84D-03 3.14D-04 - d= 0,ls=0.0,diis 4 -54.3816741464 -2.00D-04 1.24D-04 1.36D-06 14.4 - 2.56D-04 6.00D-06 - d= 0,ls=0.0,diis 5 -54.3816773268 -3.18D-06 1.12D-05 2.23D-08 14.5 - 3.55D-06 2.92D-09 - d= 0,ls=0.0,diis 6 -54.3816773342 -7.38D-09 6.17D-07 4.59D-11 14.6 - 4.91D-07 1.76D-11 - - - Total DFT energy = -54.381677334200 - One electron energy = -73.843434220876 - Coulomb energy = 26.006638296254 - Exchange-Corr. energy = -6.544881409578 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999385539 - - Total iterative time = 0.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.483240D+01 - MO Center= -6.8D-17, -6.5D-17, -5.7D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000539 1 N s - - Vector 2 Occ=1.000000D+00 E=-9.115586D-01 - MO Center= -6.7D-14, -6.7D-14, -6.7D-14, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.595192 1 N s 3 0.492193 1 N s - 1 -0.252173 1 N s - - Vector 3 Occ=1.000000D+00 E=-4.195352D-01 - MO Center= -2.3D-14, 2.5D-14, -1.8D-14, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.734391 1 N py 8 0.332981 1 N py - 4 -0.222383 1 N px - - Vector 4 Occ=1.000000D+00 E=-4.195352D-01 - MO Center= 9.5D-14, 2.6D-14, 2.1D-14, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.704260 1 N px 7 0.319320 1 N px - 5 0.249222 1 N py 6 0.214220 1 N pz - - Vector 5 Occ=1.000000D+00 E=-4.195352D-01 - MO Center= -2.8D-14, -7.9D-15, 4.0D-14, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.736813 1 N pz 9 0.334080 1 N pz - 4 -0.241966 1 N px - - Vector 6 Occ=0.000000D+00 E= 4.894089D-01 - MO Center= -4.1D-13, -1.8D-13, -1.5D-13, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.955758 1 N px 4 -0.740977 1 N px - 8 0.418919 1 N py 9 0.337258 1 N pz - 5 -0.324779 1 N py 6 -0.261468 1 N pz - - Vector 7 Occ=0.000000D+00 E= 4.894089D-01 - MO Center= 8.7D-14, -1.6D-13, -3.7D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.952513 1 N py 5 -0.738462 1 N py - 7 -0.495964 1 N px 4 0.384510 1 N px - 9 0.222368 1 N pz 6 -0.172397 1 N pz - - Vector 8 Occ=0.000000D+00 E= 4.894089D-01 - MO Center= 2.6D-14, 4.2D-14, -1.2D-13, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.019568 1 N pz 6 -0.790448 1 N pz - 8 -0.346316 1 N py 5 0.268491 1 N py - 7 -0.207980 1 N px 4 0.161242 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.908894D-01 - MO Center= 2.9D-13, 2.9D-13, 2.9D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.992916 1 N s 2 -1.277812 1 N s - 10 -0.318918 1 N dxx 13 -0.318918 1 N dyy - 15 -0.318918 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.522707D+00 - MO Center= 1.0D-14, 1.1D-15, 2.3D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.361014 1 N dxy 12 -0.915594 1 N dxz - 14 0.555941 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.522707D+00 - MO Center= -2.0D-15, 9.5D-15, 6.0D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.325445 1 N dyz 11 -0.931566 1 N dxy - 12 -0.583182 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.522707D+00 - MO Center= 1.3D-14, 1.1D-14, 1.3D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.348802 1 N dxz 14 0.952395 1 N dyz - 11 0.518679 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.522707D+00 - MO Center= 1.0D-15, 6.1D-15, 1.3D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.971878 1 N dzz 13 -0.685957 1 N dyy - 10 -0.285921 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.522707D+00 - MO Center= 1.2D-14, 6.1D-15, -3.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.951760 1 N dxx 13 -0.725179 1 N dyy - 15 -0.226581 1 N dzz 14 0.161611 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.813891D+00 - MO Center= -1.6D-15, -1.5D-15, -1.6D-15, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.643306 1 N s 10 -1.265946 1 N dxx - 13 -1.265946 1 N dyy 15 -1.265946 1 N dzz - 2 1.205165 1 N s 1 -0.432476 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.477015D+01 - MO Center= 2.9D-17, 1.5D-17, 2.2D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001598 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.257303D-01 - MO Center= 9.6D-14, 9.6D-14, 9.6D-14, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.581776 1 N s 2 0.527851 1 N s - 1 -0.245109 1 N s - - Vector 3 Occ=0.000000D+00 E= 1.527624D-02 - MO Center= -1.5D-13, -9.4D-14, -8.6D-14, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.443567 1 N px 7 0.442956 1 N px - 5 0.273267 1 N py 8 0.272891 1 N py - 6 0.251362 1 N pz 9 0.251016 1 N pz - - Vector 4 Occ=0.000000D+00 E= 1.527624D-02 - MO Center= 5.5D-15, -1.4D-15, 8.3D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462256 1 N py 8 0.461620 1 N py - 6 -0.334448 1 N pz 9 -0.333988 1 N pz - - Vector 5 Occ=0.000000D+00 E= 1.527624D-02 - MO Center= 3.8D-14, -1.6D-14, -3.4D-14, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.399463 1 N pz 9 0.398913 1 N pz - 4 -0.358866 1 N px 7 -0.358372 1 N px - 5 0.215068 1 N py 8 0.214772 1 N py - - Vector 6 Occ=0.000000D+00 E= 6.044632D-01 - MO Center= 3.9D-14, -3.3D-14, 6.3D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.751818 1 N px 7 -0.752167 1 N px - 5 -0.642343 1 N py 8 0.642641 1 N py - - Vector 7 Occ=0.000000D+00 E= 6.044632D-01 - MO Center= 1.2D-14, 1.0D-14, -1.9D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.773245 1 N pz 9 -0.773604 1 N pz - 4 -0.474760 1 N px 7 0.474980 1 N px - 5 -0.411052 1 N py 8 0.411243 1 N py - - Vector 8 Occ=0.000000D+00 E= 6.044632D-01 - MO Center= 1.8D-13, 2.5D-13, 2.4D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.640859 1 N py 8 -0.641156 1 N py - 6 0.616382 1 N pz 9 -0.616668 1 N pz - 4 0.449045 1 N px 7 -0.449253 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.593620D-01 - MO Center= -2.0D-13, -2.0D-13, -2.0D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.008713 1 N s 2 -1.273431 1 N s - 10 -0.351324 1 N dxx 13 -0.351324 1 N dyy - 15 -0.351324 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.676093D+00 - MO Center= -5.3D-15, -4.5D-15, -2.5D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.622337 1 N dxy 14 0.444951 1 N dyz - 12 0.364261 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.676093D+00 - MO Center= -3.1D-15, 1.4D-15, -4.0D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.633863 1 N dxz 14 -0.509610 1 N dyz - 11 -0.240604 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.676093D+00 - MO Center= -4.6D-16, -4.8D-15, -2.2D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.593570 1 N dyz 11 -0.534083 1 N dxy - 12 0.416409 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.676093D+00 - MO Center= -6.0D-15, -2.1D-15, -1.0D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.983391 1 N dxx 13 -0.614912 1 N dyy - 15 -0.368479 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.676093D+00 - MO Center= -2.1D-16, -3.8D-15, -4.7D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.923760 1 N dzz 13 -0.788205 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.926060D+00 - MO Center= 2.9D-15, 2.9D-15, 2.9D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.594058 1 N s 10 -1.257305 1 N dxx - 13 -1.257305 1 N dyy 15 -1.257305 1 N dzz - 2 1.240650 1 N s 1 -0.434095 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 8 6 7 9 10 - overlap 1.000 0.999 0.874 0.944 0.852 0.810 0.857 0.921 0.998 0.706 - - - alpha 11 12 13 14 15 - beta 12 12 14 13 15 - overlap 0.791 0.602 0.982 0.976 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7524 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-HF Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 14.6 - Time prior to 1st pass: 14.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -47.9777463718 -4.80D+01 7.50D-02 9.58D-01 14.7 - 4.50D-02 1.03D+00 - d= 0,ls=0.0,diis 2 -47.7830273535 1.95D-01 8.95D-02 9.65D-01 14.8 - 4.07D-02 2.89D-01 - d= 0,ls=0.0,diis 3 -47.8872696834 -1.04D-01 3.93D-02 6.71D-01 14.9 - 1.34D-02 1.59D-01 - d= 0,ls=0.0,diis 4 -48.1116017829 -2.24D-01 4.13D-03 7.53D-03 15.0 - 7.42D-04 7.24D-04 - d= 0,ls=0.0,diis 5 -48.1131546206 -1.55D-03 3.91D-03 1.93D-03 15.1 - 3.31D-04 1.17D-04 - Resetting Diis - d= 0,ls=0.0,diis 6 -48.1135965891 -4.42D-04 4.25D-04 8.27D-06 15.3 - 3.52D-04 1.00D-05 - d= 0,ls=0.0,diis 7 -48.1136010215 -4.43D-06 1.76D-04 1.18D-06 15.4 - 3.33D-05 2.81D-07 - d= 0,ls=0.0,diis 8 -48.1135999938 1.03D-06 1.10D-04 5.01D-06 15.5 - 3.28D-05 8.78D-07 - d= 0,ls=0.0,diis 9 -48.1136013954 -1.40D-06 6.16D-06 1.79D-08 15.6 - 1.11D-05 9.13D-09 - d= 0,ls=0.0,diis 10 -48.1136014010 -5.53D-09 6.92D-07 2.33D-10 15.7 - 2.94D-06 8.19D-10 - - - Total DFT energy = -48.113601400975 - One electron energy = -71.425939486582 - Coulomb energy = 23.357915403054 - Exchange-Corr. energy = -0.045577317446 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999998447478 - - Total iterative time = 1.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.182113D+01 - MO Center= 9.6D-15, 9.6D-15, 9.6D-15, r^2= 2.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.978822 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.298728D-01 - MO Center= 9.3D-12, 9.3D-12, 9.3D-12, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.723771 1 N s 2 0.423656 1 N s - 1 -0.264430 1 N s - - Vector 3 Occ=1.000000D+00 E= 1.251511D-01 - MO Center= -1.0D-11, -7.2D-13, 1.6D-12, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.589540 1 N px 7 0.551597 1 N px - - Vector 4 Occ=1.000000D+00 E= 1.251511D-01 - MO Center= 1.7D-12, -9.3D-12, -9.0D-12, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.428159 1 N py 6 0.414946 1 N pz - 8 0.400602 1 N py 9 0.388240 1 N pz - - Vector 5 Occ=1.000000D+00 E= 1.251511D-01 - MO Center= 5.9D-13, 2.2D-12, -4.9D-13, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.427468 1 N pz 5 0.407352 1 N py - 9 -0.399956 1 N pz 8 0.381134 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.798479D-01 - MO Center= 1.9D-11, 1.7D-11, -1.1D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.683578 1 N px 4 0.668446 1 N px - 8 -0.614799 1 N py 5 0.601189 1 N py - 9 0.411631 1 N pz 6 -0.402519 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.798479D-01 - MO Center= 1.5D-11, 1.3D-11, 4.3D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.919304 1 N pz 6 0.898954 1 N pz - 7 -0.314625 1 N px 4 0.307661 1 N px - 8 -0.265685 1 N py 5 0.259804 1 N py - - Vector 8 Occ=0.000000D+00 E= 5.798479D-01 - MO Center= -2.0D-12, 2.2D-12, 2.7D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.752417 1 N py 5 0.735761 1 N py - 7 0.669648 1 N px 4 -0.654825 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.672642D-01 - MO Center= -3.1D-11, -3.1D-11, -3.1D-11, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.938641 1 N s 2 -1.324904 1 N s - 10 -0.333668 1 N dxx 13 -0.333668 1 N dyy - 15 -0.333668 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.592097D+00 - MO Center= -8.3D-13, 2.6D-13, -5.2D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.537200 1 N dxz 11 -0.720526 1 N dxy - 14 -0.324017 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.592097D+00 - MO Center= 4.5D-14, -8.7D-13, -5.7D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.216869 1 N dyz 11 -1.088817 1 N dxy - 12 -0.290703 1 N dxz 13 -0.287216 1 N dyy - 15 0.164351 1 N dzz - - Vector 12 Occ=0.000000D+00 E= 1.592097D+00 - MO Center= -1.2D-12, -1.0D-12, -9.8D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.108976 1 N dxy 14 1.047247 1 N dyz - 12 0.719492 1 N dxz 10 0.212746 1 N dxx - 13 -0.177074 1 N dyy - - Vector 13 Occ=0.000000D+00 E= 1.592097D+00 - MO Center= 9.9D-14, -1.0D-12, -6.0D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.903898 1 N dyy 15 -0.700389 1 N dzz - 14 0.490048 1 N dyz 11 -0.218362 1 N dxy - 10 -0.203509 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.592097D+00 - MO Center= -1.0D-12, -2.2D-13, -7.3D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.947335 1 N dxx 15 -0.692662 1 N dzz - 14 -0.278158 1 N dyz 13 -0.254673 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.839736D+00 - MO Center= 1.6D-13, 1.6D-13, 1.6D-13, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.622123 1 N s 10 -1.261427 1 N dxx - 13 -1.261427 1 N dyy 15 -1.261427 1 N dzz - 2 1.224613 1 N s 1 -0.467573 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.186173D+01 - MO Center= 2.1D-14, 2.1D-14, 2.1D-14, r^2= 2.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.974878 1 N s - - Vector 2 Occ=1.000000D+00 E=-2.396242D-01 - MO Center= 1.5D-11, 1.5D-11, 1.5D-11, r^2= 6.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.659488 1 N s 2 0.460981 1 N s - 1 -0.269826 1 N s - - Vector 3 Occ=0.000000D+00 E= 1.721323D-02 - MO Center= -1.9D-12, 1.9D-12, 2.7D-12, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.608036 1 N px 7 0.386851 1 N px - 6 -0.313143 1 N pz 9 -0.199231 1 N pz - 5 -0.152664 1 N py - - Vector 4 Occ=0.000000D+00 E= 1.721323D-02 - MO Center= 1.3D-12, -1.8D-13, 2.1D-12, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.558325 1 N py 6 -0.416884 1 N pz - 8 0.355224 1 N py 9 -0.265235 1 N pz - - Vector 5 Occ=0.000000D+00 E= 1.721323D-02 - MO Center= -1.3D-11, -1.5D-11, -1.8D-11, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.468211 1 N pz 5 0.395017 1 N py - 4 0.340312 1 N px 9 0.297890 1 N pz - 8 0.251322 1 N py 7 0.216517 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.059671D-01 - MO Center= 2.8D-11, -6.0D-12, 9.6D-12, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.985984 1 N px 4 -0.848691 1 N px - 9 0.336339 1 N pz 6 -0.289506 1 N pz - 8 -0.206901 1 N py 5 0.178091 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.059671D-01 - MO Center= -5.4D-12, 2.1D-11, 2.9D-11, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.846690 1 N pz 6 -0.728793 1 N pz - 8 0.621379 1 N py 5 -0.534855 1 N py - 7 -0.158432 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.059671D-01 - MO Center= 6.0D-12, 1.4D-11, -9.3D-12, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.836168 1 N py 5 -0.719736 1 N py - 9 -0.545975 1 N pz 6 0.469951 1 N pz - 7 0.361706 1 N px 4 -0.311340 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.363097D-01 - MO Center= -2.7D-11, -2.7D-11, -2.7D-11, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.975895 1 N s 2 -1.298952 1 N s - 10 -0.346805 1 N dxx 13 -0.346805 1 N dyy - 15 -0.346805 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.493873D+00 - MO Center= -9.7D-13, -3.0D-13, 1.8D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.271876 1 N dxy 12 -1.076472 1 N dxz - 14 -0.456034 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.493873D+00 - MO Center= -1.3D-13, -4.3D-13, -9.3D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.277483 1 N dxz 14 -0.886997 1 N dyz - 11 0.761948 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.493873D+00 - MO Center= -9.7D-13, -1.5D-12, -1.4D-12, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.395931 1 N dyz 11 0.855680 1 N dxy - 12 0.452745 1 N dxz 13 0.193781 1 N dyy - - Vector 13 Occ=0.000000D+00 E= 1.493873D+00 - MO Center= -1.0D-12, -9.6D-13, 7.3D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 -0.870007 1 N dyy 10 0.826715 1 N dxx - 11 0.259002 1 N dxy 14 0.219130 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.493873D+00 - MO Center= -4.1D-13, -2.9D-13, -1.4D-12, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.995940 1 N dzz 10 -0.546269 1 N dxx - 13 -0.449671 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.622685D+00 - MO Center= 5.0D-13, 5.0D-13, 5.0D-13, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.604365 1 N s 10 -1.257960 1 N dxx - 13 -1.257960 1 N dyy 15 -1.257960 1 N dzz - 2 1.238062 1 N s 1 -0.474308 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 8 7 6 9 10 - overlap 1.000 1.000 0.851 0.836 0.979 0.916 0.830 0.754 0.999 0.811 - - - alpha 11 12 13 14 15 - beta 11 12 14 14 15 - overlap 0.764 0.875 0.648 0.742 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7510 (Exact = 3.7500) - - - Task times cpu: 1.1s wall: 1.1s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.52230000 Hartree-Fock Exchange - 1.00000000 M08-HX Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 15.7 - Time prior to 1st pass: 15.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.3972460298 -5.44D+01 2.73D-02 1.34D-01 15.8 - 7.33D-03 3.77D-02 - d= 0,ls=0.0,diis 2 -54.4339787285 -3.67D-02 7.87D-03 2.04D-02 16.0 - 7.90D-03 1.91D-02 - d= 0,ls=0.0,diis 3 -54.4428823376 -8.90D-03 1.57D-03 4.87D-04 16.1 - 1.78D-03 2.59D-04 - d= 0,ls=0.0,diis 4 -54.4431747822 -2.92D-04 1.80D-04 2.87D-06 16.2 - 4.07D-04 7.41D-06 - d= 0,ls=0.0,diis 5 -54.4431802572 -5.47D-06 1.14D-05 1.21D-08 16.3 - 8.89D-06 7.99D-09 - d= 0,ls=0.0,diis 6 -54.4431802641 -6.89D-09 6.09D-07 7.44D-11 16.4 - 5.53D-07 3.09D-11 - - - Total DFT energy = -54.443180264057 - One electron energy = -73.838605344641 - Coulomb energy = 25.998540922096 - Exchange-Corr. energy = -6.603115841512 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999415023 - - Total iterative time = 0.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.481957D+01 - MO Center= 7.6D-19, -1.3D-17, -2.8D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.998153 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.806707D-01 - MO Center= -2.6D-14, -2.6D-14, -2.6D-14, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.581414 1 N s 3 0.538227 1 N s - 1 -0.257044 1 N s - - Vector 3 Occ=1.000000D+00 E=-4.245861D-01 - MO Center= -1.4D-14, 8.8D-15, 3.9D-15, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.557782 1 N py 4 -0.424455 1 N px - 6 0.349577 1 N pz 8 0.245319 1 N py - 7 -0.186681 1 N px 9 0.153748 1 N pz - - Vector 4 Occ=1.000000D+00 E=-4.245861D-01 - MO Center= 1.6D-14, 1.7D-14, -1.4D-14, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.541430 1 N py 4 0.510891 1 N px - 6 -0.243580 1 N pz 8 0.238128 1 N py - 7 0.224696 1 N px - - Vector 5 Occ=1.000000D+00 E=-4.245861D-01 - MO Center= 1.5D-14, -8.7D-15, 2.7D-14, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.657231 1 N pz 4 0.415109 1 N px - 9 0.289058 1 N pz 7 0.182570 1 N px - - Vector 6 Occ=0.000000D+00 E= 4.638615D-01 - MO Center= -1.2D-15, 1.9D-15, 5.3D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.819729 1 N px 8 -0.730308 1 N py - 4 -0.629888 1 N px 5 0.561176 1 N py - - Vector 7 Occ=0.000000D+00 E= 4.638615D-01 - MO Center= -7.5D-14, -8.5D-14, 1.2D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.820066 1 N py 7 0.723212 1 N px - 5 -0.630147 1 N py 4 -0.555723 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.638615D-01 - MO Center= -9.9D-15, -3.9D-15, -9.8D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.092082 1 N pz 6 -0.839166 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.812583D-01 - MO Center= 8.2D-14, 8.3D-14, 8.1D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.960961 1 N s 2 -1.304593 1 N s - 10 -0.301161 1 N dxx 13 -0.301161 1 N dyy - 15 -0.301161 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.521514D+00 - MO Center= 3.6D-15, 2.8D-15, -1.0D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.561789 1 N dxy 12 -0.639113 1 N dxz - 14 -0.328501 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.521514D+00 - MO Center= -5.5D-16, 5.1D-16, 3.3D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.411183 1 N dyz 12 -0.990485 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.521514D+00 - MO Center= 4.9D-15, 4.5D-15, 5.0D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.252689 1 N dxz 14 0.948996 1 N dyz - 11 0.721350 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.521514D+00 - MO Center= 4.2D-16, 1.1D-15, 4.8D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.987461 1 N dzz 13 -0.556235 1 N dyy - 10 -0.431226 1 N dxx 12 -0.187231 1 N dxz - 11 0.155154 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.521514D+00 - MO Center= 4.3D-15, 3.5D-15, 2.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.897739 1 N dxx 13 -0.827794 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.795796D+00 - MO Center= -1.0D-16, -9.5D-17, -1.0D-16, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.667156 1 N s 10 -1.270234 1 N dxx - 13 -1.270234 1 N dyy 15 -1.270234 1 N dzz - 2 1.182965 1 N s 1 -0.433746 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.473770D+01 - MO Center= 3.7D-18, -2.7D-18, 2.0D-19, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999153 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.166428D-01 - MO Center= 3.5D-14, 3.5D-14, 3.5D-14, r^2= 6.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.643979 1 N s 2 0.516968 1 N s - 1 -0.252378 1 N s - - Vector 3 Occ=0.000000D+00 E=-5.098304D-03 - MO Center= 2.7D-15, -4.8D-14, -1.2D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.593944 1 N py 8 0.514286 1 N py - 6 0.174558 1 N pz 9 0.151146 1 N pz - - Vector 4 Occ=0.000000D+00 E=-5.098304D-03 - MO Center= -4.0D-14, 1.1D-14, -2.5D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.511464 1 N px 7 0.442868 1 N px - 6 0.334072 1 N pz 9 0.289267 1 N pz - - Vector 5 Occ=0.000000D+00 E=-5.098304D-03 - MO Center= 2.7D-15, 2.7D-15, 2.7D-15, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.491092 1 N pz 9 0.425228 1 N pz - 4 -0.348775 1 N px 7 -0.301999 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.845774D-01 - MO Center= 2.5D-14, 9.1D-14, -9.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.977519 1 N py 5 0.931336 1 N py - 7 -0.272292 1 N px 4 0.259427 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.845774D-01 - MO Center= 7.5D-14, -1.9D-14, 1.9D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.960718 1 N px 4 0.915329 1 N px - 8 0.243291 1 N py 9 -0.239519 1 N pz - 5 -0.231797 1 N py 6 0.228203 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.845774D-01 - MO Center= -1.6D-14, 1.2D-14, 7.6D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.986061 1 N pz 6 0.939475 1 N pz - 7 0.205953 1 N px 4 -0.196223 1 N px - 8 -0.157494 1 N py 5 0.150053 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.777504D-01 - MO Center= -7.8D-14, -7.7D-14, -7.9D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.945298 1 N s 2 -1.322316 1 N s - 10 -0.311388 1 N dxx 13 -0.311388 1 N dyy - 15 -0.311388 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.679117D+00 - MO Center= -3.0D-15, -2.8D-15, -1.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.725852 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.679117D+00 - MO Center= -3.2D-15, -7.8D-16, -2.2D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.680268 1 N dxz 14 0.364791 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.679117D+00 - MO Center= 1.9D-16, -2.4D-15, -3.5D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.619948 1 N dyz 12 -0.389742 1 N dxz - 10 -0.256432 1 N dxx 15 0.203549 1 N dzz - - Vector 13 Occ=0.000000D+00 E= 1.679117D+00 - MO Center= -5.0D-16, -1.0D-15, -3.3D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.973392 1 N dzz 13 -0.609041 1 N dyy - 10 -0.364351 1 N dxx 14 -0.295374 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.679117D+00 - MO Center= -3.2D-15, -1.9D-15, 2.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.886799 1 N dxx 13 -0.781656 1 N dyy - 14 0.391849 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.807512D+00 - MO Center= 9.2D-16, 9.2D-16, 9.1D-16, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.647897 1 N s 10 -1.267416 1 N dxx - 13 -1.267416 1 N dyy 15 -1.267416 1 N dzz - 2 1.193180 1 N s 1 -0.433050 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 7 6 8 9 10 - overlap 1.000 0.999 0.794 0.761 0.896 0.836 0.886 0.931 0.999 0.890 - - - alpha 11 12 13 14 15 - beta 12 11 13 14 15 - overlap 0.876 0.811 0.966 0.971 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7527 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.56790000 Hartree-Fock Exchange - 1.00000000 M08-SO Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 16.4 - Time prior to 1st pass: 16.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.4140985956 -5.44D+01 2.72D-02 1.29D-01 16.6 - 7.27D-03 3.87D-02 - d= 0,ls=0.0,diis 2 -54.4486849698 -3.46D-02 8.48D-03 2.09D-02 16.7 - 7.95D-03 1.89D-02 - d= 0,ls=0.0,diis 3 -54.4580811164 -9.40D-03 1.63D-03 5.57D-04 16.8 - 1.75D-03 2.93D-04 - d= 0,ls=0.0,diis 4 -54.4583923825 -3.11D-04 1.90D-04 3.31D-06 16.9 - 4.75D-04 9.93D-06 - d= 0,ls=0.0,diis 5 -54.4583985975 -6.21D-06 1.23D-05 1.60D-08 17.0 - 4.63D-06 1.02D-08 - d= 0,ls=0.0,diis 6 -54.4583986036 -6.19D-09 2.56D-07 3.14D-11 17.1 - 1.32D-06 1.32D-10 - - - Total DFT energy = -54.458398603646 - One electron energy = -73.836093907126 - Coulomb energy = 25.995432942299 - Exchange-Corr. energy = -6.617737638819 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999406161 - - Total iterative time = 0.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.482960D+01 - MO Center= -9.4D-17, -6.8D-17, -5.4D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.998197 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.686845D-01 - MO Center= -7.0D-14, -7.1D-14, -7.0D-14, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.585349 1 N s 3 0.534596 1 N s - 1 -0.257168 1 N s - - Vector 3 Occ=1.000000D+00 E=-4.204313D-01 - MO Center= -2.9D-14, 2.4D-14, -8.0D-15, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.692962 1 N py 4 -0.355248 1 N px - 8 0.307762 1 N py 7 -0.157775 1 N px - - Vector 4 Occ=1.000000D+00 E=-4.204313D-01 - MO Center= 9.0D-14, 3.5D-14, 4.8D-14, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.625850 1 N px 6 0.369413 1 N pz - 5 0.286883 1 N py 7 0.277956 1 N px - 9 0.164065 1 N pz - - Vector 5 Occ=1.000000D+00 E=-4.204313D-01 - MO Center= -1.7D-14, -1.6D-14, 2.9D-15, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.685516 1 N pz 4 -0.304247 1 N px - 9 0.304455 1 N pz 5 -0.218992 1 N py - - Vector 6 Occ=0.000000D+00 E= 4.541745D-01 - MO Center= -6.8D-14, -2.7D-13, 2.4D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.060111 1 N py 5 -0.816917 1 N py - 7 0.272855 1 N px 4 -0.210261 1 N px - - Vector 7 Occ=0.000000D+00 E= 4.541745D-01 - MO Center= -2.0D-13, 4.9D-14, -2.2D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.059663 1 N px 4 -0.816572 1 N px - 8 -0.262382 1 N py 5 0.202190 1 N py - - Vector 8 Occ=0.000000D+00 E= 4.541745D-01 - MO Center= 2.2D-14, -2.5D-14, -2.4D-13, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.087910 1 N pz 6 -0.838339 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.581563D-01 - MO Center= 2.4D-13, 2.4D-13, 2.3D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.979886 1 N s 2 -1.290525 1 N s - 10 -0.314695 1 N dxx 13 -0.314695 1 N dyy - 15 -0.314695 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.509312D+00 - MO Center= 2.7D-16, 1.1D-14, 5.0D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.601217 1 N dyz 11 -0.564420 1 N dxy - 12 0.334662 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.509312D+00 - MO Center= 6.2D-15, -3.8D-16, 3.1D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.261923 1 N dxy 12 -0.929825 1 N dxz - 14 0.640692 1 N dyz 15 0.206058 1 N dzz - - Vector 12 Occ=0.000000D+00 E= 1.509312D+00 - MO Center= 3.6D-15, 1.4D-14, 6.8D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.972510 1 N dyy 15 -0.627240 1 N dzz - 10 -0.345270 1 N dxx 11 0.211794 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.509312D+00 - MO Center= 9.1D-15, 6.2D-15, 1.1D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.393553 1 N dxz 11 0.914089 1 N dxy - 10 -0.251335 1 N dxx 15 0.213090 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.509312D+00 - MO Center= 1.5D-14, 3.6D-15, 7.8D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.900748 1 N dxx 15 -0.720106 1 N dzz - 11 0.456689 1 N dxy 12 0.253976 1 N dxz - 13 -0.180642 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.810323D+00 - MO Center= -1.3D-15, -1.3D-15, -1.3D-15, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.645820 1 N s 10 -1.266948 1 N dxx - 13 -1.266948 1 N dyy 15 -1.266948 1 N dzz - 2 1.196381 1 N s 1 -0.434218 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.475441D+01 - MO Center= -1.9D-17, -4.2D-17, -4.5D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999181 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.281325D-01 - MO Center= 8.8D-14, 8.8D-14, 8.8D-14, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.640709 1 N s 2 0.522857 1 N s - 1 -0.253122 1 N s - - Vector 3 Occ=0.000000D+00 E=-3.467722D-03 - MO Center= -8.2D-14, -1.4D-13, -4.1D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.510401 1 N py 8 0.460765 1 N py - 4 0.293034 1 N px 7 0.264537 1 N px - - Vector 4 Occ=0.000000D+00 E=-3.467722D-03 - MO Center= -4.0D-14, 2.8D-14, -5.3D-15, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.510219 1 N px 7 0.460600 1 N px - 5 -0.318100 1 N py 8 -0.287165 1 N py - - Vector 5 Occ=0.000000D+00 E=-3.467722D-03 - MO Center= 1.7D-14, 1.1D-14, -5.8D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.582267 1 N pz 9 0.525642 1 N pz - 4 -0.150539 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.701513D-01 - MO Center= -3.4D-14, 6.9D-14, 2.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.907238 1 N py 5 0.876551 1 N py - 7 0.450757 1 N px 4 -0.435510 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.701513D-01 - MO Center= 1.3D-13, 6.4D-14, -5.4D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.848689 1 N px 4 0.819983 1 N px - 8 -0.423113 1 N py 5 0.408801 1 N py - 9 0.356340 1 N pz 6 -0.344287 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.701513D-01 - MO Center= 7.5D-14, 3.6D-14, 2.2D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.948306 1 N pz 6 0.916230 1 N pz - 7 -0.320657 1 N px 4 0.309811 1 N px - 8 -0.155470 1 N py 5 0.150212 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.563721D-01 - MO Center= -1.4D-13, -1.4D-13, -1.4D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.940589 1 N s 2 -1.325538 1 N s - 10 -0.306379 1 N dxx 13 -0.306379 1 N dyy - 15 -0.306379 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.652509D+00 - MO Center= -2.7D-15, -2.3D-15, -2.9D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.055183 1 N dxz 14 1.042301 1 N dyz - 11 0.866258 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.652509D+00 - MO Center= 3.4D-16, -1.6D-15, -6.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.314002 1 N dyz 11 -1.011512 1 N dxy - 12 -0.489385 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.652509D+00 - MO Center= -2.1D-15, 1.2D-16, -5.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.264178 1 N dxz 11 -1.105197 1 N dxy - 14 -0.391703 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.652509D+00 - MO Center= -1.8D-15, -2.0D-15, 8.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 -0.871603 1 N dyy 10 0.850692 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.652509D+00 - MO Center= -5.6D-16, -3.9D-16, -2.3D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.990211 1 N dzz 10 -0.523976 1 N dxx - 13 -0.466236 1 N dyy 14 -0.167894 1 N dyz - 12 -0.163821 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 2.800150D+00 - MO Center= -3.1D-15, -3.1D-15, -3.1D-15, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.654709 1 N s 10 -1.268609 1 N dxx - 13 -1.268609 1 N dyy 15 -1.268609 1 N dzz - 2 1.187024 1 N s 1 -0.432419 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 7 8 9 11 - overlap 1.000 0.999 0.820 0.797 0.959 0.740 0.658 0.900 0.999 0.838 - - - alpha 11 12 13 14 15 - beta 12 13 10 14 15 - overlap 0.926 0.762 0.787 0.749 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7526 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M11-L Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 17.2 - Time prior to 1st pass: 17.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.6151545911 -5.46D+01 3.73D-02 1.30D-01 17.3 - 1.00D-02 3.50D-02 - d= 0,ls=0.0,diis 2 -54.6334862014 -1.83D-02 1.63D-02 6.33D-02 17.4 - 1.18D-02 4.54D-02 - d= 0,ls=0.0,diis 3 -54.6648773723 -3.14D-02 5.89D-04 4.07D-04 17.6 - 3.77D-03 2.52D-03 - d= 0,ls=0.0,diis 4 -54.6653257471 -4.48D-04 7.83D-04 1.21D-04 17.7 - 3.31D-04 7.69D-06 - d= 0,ls=0.0,diis 5 -54.6653723265 -4.66D-05 4.06D-05 3.39D-07 17.8 - 3.67D-06 3.88D-08 - d= 0,ls=0.0,diis 6 -54.6653724562 -1.30D-07 1.19D-06 8.14D-10 17.9 - 6.54D-06 1.90D-09 - - - Total DFT energy = -54.665372456211 - One electron energy = -73.891215589427 - Coulomb energy = 26.087867480396 - Exchange-Corr. energy = -6.862024347181 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999395192 - - Total iterative time = 0.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.458838D+01 - MO Center= -4.6D-17, -3.4D-17, -1.5D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.003262 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.818653D-01 - MO Center= -5.3D-14, -5.3D-14, -5.3D-14, r^2= 5.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.653850 1 N s 3 0.455382 1 N s - 1 -0.256520 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.162009D-01 - MO Center= 2.7D-15, -1.4D-14, -8.6D-15, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.652430 1 N px 5 -0.417784 1 N py - 7 0.293284 1 N px 8 -0.187805 1 N py - - Vector 4 Occ=1.000000D+00 E=-3.162009D-01 - MO Center= 3.8D-14, 6.3D-14, -6.3D-15, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.655269 1 N py 4 0.420938 1 N px - 8 0.294560 1 N py 7 0.189222 1 N px - - Vector 5 Occ=1.000000D+00 E=-3.162009D-01 - MO Center= -2.4D-15, -1.2D-14, 5.3D-14, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.774656 1 N pz 9 0.348227 1 N pz - - Vector 6 Occ=0.000000D+00 E= 3.525573D-01 - MO Center= -3.1D-13, -4.8D-14, -2.2D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.081808 1 N px 4 -0.836586 1 N px - 8 0.167146 1 N py - - Vector 7 Occ=0.000000D+00 E= 3.525573D-01 - MO Center= 4.2D-14, -2.5D-13, -4.1D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.067752 1 N py 5 -0.825717 1 N py - 9 0.180362 1 N pz 7 -0.177929 1 N px - - Vector 8 Occ=0.000000D+00 E= 3.525573D-01 - MO Center= 9.7D-15, 3.6D-14, -2.0D-13, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.079683 1 N pz 6 -0.834943 1 N pz - 8 -0.190398 1 N py - - Vector 9 Occ=0.000000D+00 E= 4.418600D-01 - MO Center= 2.5D-13, 2.5D-13, 2.5D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.987095 1 N s 2 -1.273136 1 N s - 10 -0.303136 1 N dxx 13 -0.303136 1 N dyy - 15 -0.303136 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.400340D+00 - MO Center= 6.5D-15, 2.2D-15, -1.3D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.444302 1 N dxy 12 -0.937304 1 N dxz - 14 -0.166995 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.400340D+00 - MO Center= -7.1D-16, 5.7D-15, 7.3D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.702942 1 N dyz 12 -0.283095 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.400340D+00 - MO Center= 7.3D-15, 5.8D-15, 7.8D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.427990 1 N dxz 11 0.952359 1 N dxy - 14 0.225114 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.400340D+00 - MO Center= 3.0D-15, 5.5D-16, 8.2D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.986081 1 N dzz 10 -0.615574 1 N dxx - 13 -0.370508 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.400340D+00 - MO Center= 5.5D-15, 7.3D-15, 1.8D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.928221 1 N dyy 10 -0.783467 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 2.718297D+00 - MO Center= -3.1D-16, -3.3D-16, -2.4D-16, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.660844 1 N s 10 -1.269761 1 N dxx - 13 -1.269761 1 N dyy 15 -1.269761 1 N dzz - 2 1.179405 1 N s 1 -0.423933 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.452500D+01 - MO Center= 9.9D-17, 8.6D-17, 8.5D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.005835 1 N s - - Vector 2 Occ=1.000000D+00 E=-4.821425D-01 - MO Center= 7.2D-14, 7.2D-14, 7.2D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.700064 1 N s 2 0.493541 1 N s - 1 -0.245629 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.164192D-01 - MO Center= 1.7D-14, -6.3D-14, 2.4D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.616035 1 N py 8 0.519434 1 N py - - Vector 4 Occ=0.000000D+00 E=-1.164192D-01 - MO Center= -1.1D-13, -1.5D-14, -8.6D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.481433 1 N px 7 0.405938 1 N px - 6 0.387447 1 N pz 9 0.326690 1 N pz - - Vector 5 Occ=0.000000D+00 E=-1.164192D-01 - MO Center= 2.5D-14, 9.6D-15, -5.2D-15, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.481419 1 N pz 9 0.405926 1 N pz - 4 -0.397884 1 N px 7 -0.335491 1 N px - - Vector 6 Occ=0.000000D+00 E= 4.512285D-01 - MO Center= 1.5D-13, -2.2D-14, -4.8D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.963848 1 N px 4 0.910183 1 N px - 9 0.312912 1 N pz 6 -0.295490 1 N pz - - Vector 7 Occ=0.000000D+00 E= 4.512285D-01 - MO Center= 3.6D-14, 3.1D-13, -3.2D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.011552 1 N py 5 0.955230 1 N py - - Vector 8 Occ=0.000000D+00 E= 4.512285D-01 - MO Center= 1.3D-13, 2.4D-14, 3.9D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.969200 1 N pz 6 0.915236 1 N pz - 7 -0.323756 1 N px 4 0.305730 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.317773D-01 - MO Center= -2.9D-13, -2.9D-13, -2.9D-13, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.884855 1 N s 2 -1.365531 1 N s - 10 -0.276416 1 N dxx 13 -0.276416 1 N dyy - 15 -0.276416 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.485290D+00 - MO Center= -1.2D-14, 5.8D-16, -1.6D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.356052 1 N dxz 11 -1.071011 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.485290D+00 - MO Center= -4.3D-15, -8.9D-15, -7.1D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.234719 1 N dxy 12 1.025247 1 N dxz - 14 -0.648820 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.485290D+00 - MO Center= -6.6D-15, -1.5D-14, -1.5D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.576762 1 N dyz 11 0.566686 1 N dxy - 12 0.319625 1 N dxz 10 -0.168915 1 N dxx - - Vector 13 Occ=0.000000D+00 E= 1.485290D+00 - MO Center= -9.5D-15, -1.0D-14, 9.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.894148 1 N dyy 10 -0.808182 1 N dxx - 14 -0.271448 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.485290D+00 - MO Center= -4.8D-15, -2.7D-15, -1.4D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.994284 1 N dzz 10 -0.564087 1 N dxx - 13 -0.430197 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.551574D+00 - MO Center= 6.3D-15, 6.2D-15, 6.2D-15, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.694551 1 N s 10 -1.274946 1 N dxx - 13 -1.274946 1 N dyy 15 -1.274946 1 N dzz - 2 1.153624 1 N s 1 -0.419531 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 5 6 7 8 9 10 - overlap 1.000 0.992 0.644 0.772 0.699 0.873 0.913 0.895 0.992 0.947 - - - alpha 11 12 13 14 15 - beta 12 11 14 13 15 - overlap 0.880 0.830 0.994 0.991 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7653 (Exact = 3.7500) - - - Task times cpu: 0.8s wall: 0.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 18.0 - Time prior to 1st pass: 18.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996039 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.3209686117 -5.43D+01 2.47D-02 1.27D-01 18.1 - 5.37D-03 2.36D-02 - d= 0,ls=0.0,diis 2 -54.3572341599 -3.63D-02 5.99D-03 1.19D-02 18.2 - 6.68D-03 1.41D-02 - d= 0,ls=0.0,diis 3 -54.3633356017 -6.10D-03 1.44D-03 3.29D-04 18.3 - 1.96D-03 2.45D-04 - d= 0,ls=0.0,diis 4 -54.3636332594 -2.98D-04 2.52D-04 4.37D-06 18.4 - 6.89D-04 2.19D-05 - d= 0,ls=0.0,diis 5 -54.3636477546 -1.45D-05 2.85D-05 7.07D-08 18.5 - 2.35D-05 2.80D-08 - d= 0,ls=0.0,diis 6 -54.3636477928 -3.82D-08 8.04D-07 1.94D-10 18.6 - 7.09D-07 1.04D-10 - - - Total DFT energy = -54.363647792793 - One electron energy = -73.824880416130 - Coulomb energy = 25.981559634630 - Exchange-Corr. energy = -6.520327011293 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999403424 - - Total iterative time = 0.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.465965D+01 - MO Center= 2.1D-17, 1.8D-14, -5.0D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.998495 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.994788D-01 - MO Center= 9.5D-16, 2.7D-11, 1.1D-15, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.578818 1 N s 3 0.534578 1 N s - 1 -0.255502 1 N s - - Vector 3 Occ=1.000000D+00 E=-4.540500D-01 - MO Center= 6.6D-12, -1.9D-11, -7.2D-12, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.694679 1 N py 8 0.309337 1 N py - 6 0.263896 1 N pz 4 -0.239617 1 N px - - Vector 4 Occ=1.000000D+00 E=-4.540500D-01 - MO Center= -7.9D-12, -4.8D-12, 5.4D-12, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.576553 1 N px 6 -0.394477 1 N pz - 5 0.348727 1 N py 7 0.256736 1 N px - 9 -0.175659 1 N pz 8 0.155287 1 N py - - Vector 5 Occ=1.000000D+00 E=-4.540500D-01 - MO Center= 1.4D-12, -1.9D-13, 1.8D-12, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.619986 1 N pz 4 0.468835 1 N px - 9 0.276077 1 N pz 7 0.208770 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.123342D-01 - MO Center= 2.4D-11, 1.9D-10, 9.7D-11, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.976362 1 N py 5 -0.752959 1 N py - 9 0.487693 1 N pz 6 -0.376103 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.123342D-01 - MO Center= 1.8D-12, 4.8D-11, -9.8D-11, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.983186 1 N pz 6 -0.758221 1 N pz - 8 -0.488908 1 N py 5 0.377040 1 N py - - Vector 8 Occ=0.000000D+00 E= 5.123342D-01 - MO Center= -2.6D-11, 2.4D-12, 9.2D-13, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.091247 1 N px 4 -0.841556 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.173416D-01 - MO Center= -3.4D-14, -2.4D-10, -3.3D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.977712 1 N s 2 -1.292569 1 N s - 10 -0.313978 1 N dxx 13 -0.313978 1 N dyy - 15 -0.313978 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.547534D+00 - MO Center= 1.5D-14, 2.9D-13, 1.7D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.465073 1 N dxy 12 0.889835 1 N dxz - 14 0.221763 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.547534D+00 - MO Center= -9.8D-14, 1.1D-13, -1.5D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.461311 1 N dxz 11 -0.819953 1 N dxy - 14 -0.400900 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.547534D+00 - MO Center= 7.1D-14, 3.9D-13, -2.1D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.621934 1 N dyz 11 -0.419958 1 N dxy - 12 0.248072 1 N dxz 13 -0.189169 1 N dyy - 15 0.172160 1 N dzz - - Vector 13 Occ=0.000000D+00 E= 1.547534D+00 - MO Center= 9.0D-15, 5.2D-13, 4.7D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.977912 1 N dyy 10 -0.500435 1 N dxx - 15 -0.477477 1 N dzz 14 0.354838 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.547534D+00 - MO Center= 2.3D-15, 4.5D-15, -4.2D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.863798 1 N dxx 15 -0.855151 1 N dzz - 14 0.183088 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.824136D+00 - MO Center= -4.7D-16, -9.3D-12, -4.4D-16, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.648436 1 N s 10 -1.267152 1 N dxx - 13 -1.267152 1 N dyy 15 -1.267152 1 N dzz - 2 1.197358 1 N s 1 -0.434431 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.458472D+01 - MO Center= 1.6D-17, 1.2D-13, 6.0D-20, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999931 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.598321D-01 - MO Center= 4.5D-16, 1.7D-11, 4.4D-16, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.621711 1 N s 2 0.521567 1 N s - 1 -0.249999 1 N s - - Vector 3 Occ=0.000000D+00 E= 4.752270D-02 - MO Center= -3.1D-16, 8.8D-12, -2.4D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.613378 1 N py 8 0.541992 1 N py - - Vector 4 Occ=0.000000D+00 E= 4.752270D-02 - MO Center= -1.5D-16, -6.5D-12, 1.8D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.598199 1 N pz 9 0.528579 1 N pz - - Vector 5 Occ=0.000000D+00 E= 4.752270D-02 - MO Center= 2.6D-18, -6.5D-12, -2.6D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.598199 1 N px 7 0.528579 1 N px - - Vector 6 Occ=0.000000D+00 E= 6.241188D-01 - MO Center= -2.3D-15, 9.3D-10, -3.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.016426 1 N py 5 0.975010 1 N py - - Vector 7 Occ=0.000000D+00 E= 6.241188D-01 - MO Center= -4.4D-15, -1.4D-13, 5.8D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.813599 1 N pz 6 0.780448 1 N pz - 7 0.609244 1 N px 4 -0.584420 1 N px - - Vector 8 Occ=0.000000D+00 E= 6.241188D-01 - MO Center= 3.6D-14, -1.4D-13, 2.7D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.813599 1 N px 4 0.780448 1 N px - 9 -0.609244 1 N pz 6 0.584420 1 N pz - - Vector 9 Occ=0.000000D+00 E= 7.176245D-01 - MO Center= -2.9D-14, -9.3D-10, -2.9D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.956281 1 N s 2 -1.313885 1 N s - 10 -0.316358 1 N dxx 13 -0.316358 1 N dyy - 15 -0.316358 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.687927D+00 - MO Center= -1.2D-12, 5.6D-12, 2.1D-12, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.393079 1 N dxy 14 -0.755145 1 N dyz - 12 0.698718 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.687927D+00 - MO Center= 2.0D-12, 5.9D-12, 5.1D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.536045 1 N dyz 12 0.589809 1 N dxz - 11 0.537920 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.687927D+00 - MO Center= -4.4D-13, 1.9D-12, -2.9D-12, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.462775 1 N dxz 11 -0.873913 1 N dxy - 14 -0.256615 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.687927D+00 - MO Center= -2.9D-13, 6.7D-12, -2.4D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.866807 1 N dyy 15 -0.857221 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.687927D+00 - MO Center= -6.1D-14, 2.2D-12, 2.9D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.998731 1 N dxx 15 -0.505100 1 N dzz - 13 -0.493631 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.842698D+00 - MO Center= -7.9D-16, -3.1D-11, -8.3D-16, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.643437 1 N s 10 -1.266364 1 N dxx - 13 -1.266364 1 N dyy 15 -1.266364 1 N dzz - 2 1.200479 1 N s 1 -0.433222 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 8 9 10 - overlap 1.000 0.999 0.875 0.818 0.892 0.874 0.714 0.761 0.999 0.831 - - - alpha 11 12 13 14 15 - beta 12 11 13 14 15 - overlap 0.975 0.808 0.841 0.860 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7519 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.30 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 WPBE Exchange (E Weintraub, TM Henderson, GE Scuseria, J.Chem.Theory.Comput. 5, 754 (2009) doi:10.1021/ct800530u) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.30 - Short-Range HF : F - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 18.7 - Time prior to 1st pass: 18.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996039 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.3233999519 -5.43D+01 2.47D-02 1.13D-01 18.8 - 3.05D-03 1.12D-02 - d= 0,ls=0.0,diis 2 -54.3589523823 -3.56D-02 5.28D-03 9.97D-03 18.9 - 6.03D-03 1.28D-02 - d= 0,ls=0.0,diis 3 -54.3641929732 -5.24D-03 1.25D-03 2.03D-04 19.0 - 1.64D-03 2.58D-04 - d= 0,ls=0.0,diis 4 -54.3644405562 -2.48D-04 1.77D-04 1.50D-06 19.2 - 5.06D-04 2.23D-05 - d= 0,ls=0.0,diis 5 -54.3644511498 -1.06D-05 2.14D-05 5.13D-08 19.3 - 9.48D-06 6.65D-09 - d= 0,ls=0.0,diis 6 -54.3644511721 -2.22D-08 5.53D-07 3.51D-11 19.4 - 1.34D-07 2.32D-12 - - - Total DFT energy = -54.364451172053 - One electron energy = -73.854431432561 - Coulomb energy = 26.016973252119 - Exchange-Corr. energy = -6.526992991611 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999403317 - - Total iterative time = 0.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.426094D+01 - MO Center= 4.5D-18, 4.7D-18, 7.6D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999012 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.703441D-01 - MO Center= -1.8D-16, -4.2D-17, -1.7D-16, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.589867 1 N s 3 0.504815 1 N s - 1 -0.254094 1 N s - - Vector 3 Occ=1.000000D+00 E=-4.286813D-01 - MO Center= 3.8D-17, -7.7D-17, -7.0D-18, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.777801 1 N py 8 0.345980 1 N py - - Vector 4 Occ=1.000000D+00 E=-4.286813D-01 - MO Center= 3.4D-17, -1.5D-17, 4.3D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.692681 1 N pz 4 0.356781 1 N px - 9 0.308118 1 N pz 7 0.158703 1 N px - - Vector 5 Occ=1.000000D+00 E=-4.286813D-01 - MO Center= 1.2D-16, 3.2D-17, -3.2D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.694552 1 N px 6 -0.354178 1 N pz - 7 0.308950 1 N px 9 -0.157545 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.226792D-01 - MO Center= -9.5D-17, -1.6D-16, -2.8D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.884359 1 N py 5 -0.681794 1 N py - 7 0.648431 1 N px 4 -0.499906 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.226792D-01 - MO Center= -2.4D-16, 1.6D-16, -3.2D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.807498 1 N pz 6 -0.622538 1 N pz - 7 0.573010 1 N px 8 -0.475178 1 N py - 4 -0.441760 1 N px 5 0.366337 1 N py - - Vector 8 Occ=0.000000D+00 E= 5.226792D-01 - MO Center= -2.5D-15, 1.7D-15, 2.9D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.741958 1 N pz 7 0.676302 1 N px - 6 0.572010 1 N pz 4 -0.521393 1 N px - 8 -0.445311 1 N py 5 0.343311 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.234919D-01 - MO Center= 2.8D-15, -1.6D-15, -2.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.982164 1 N s 2 -1.286859 1 N s - 10 -0.312690 1 N dxx 13 -0.312690 1 N dyy - 15 -0.312690 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.541613D+00 - MO Center= -2.5D-16, 6.0D-17, 3.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.609671 1 N dxy 14 -0.462460 1 N dyz - 12 -0.441689 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.541613D+00 - MO Center= 1.4D-17, 1.7D-17, 4.8D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.587590 1 N dxz 11 0.554726 1 N dxy - 14 0.414531 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.541613D+00 - MO Center= 7.1D-17, -1.8D-16, 1.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.616878 1 N dyz 12 -0.533355 1 N dxz - 11 0.318180 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.541613D+00 - MO Center= -1.4D-18, 3.0D-16, 6.5D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.896990 1 N dzz 13 0.831323 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.541613D+00 - MO Center= -1.6D-16, -1.3D-16, -1.8D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.997842 1 N dxx 13 -0.555790 1 N dyy - 15 -0.442051 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.842805D+00 - MO Center= -6.9D-17, -4.0D-17, -7.5D-17, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.652463 1 N s 10 -1.267508 1 N dxx - 13 -1.267508 1 N dyy 15 -1.267508 1 N dzz - 2 1.198124 1 N s 1 -0.434369 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.419919D+01 - MO Center= 9.4D-18, 2.8D-15, -5.9D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000608 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.475541D-01 - MO Center= 4.7D-17, -8.0D-13, 1.5D-16, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.588734 1 N s 2 0.521207 1 N s - 1 -0.246758 1 N s - - Vector 3 Occ=0.000000D+00 E= 3.812142D-02 - MO Center= -6.4D-18, 8.1D-13, -5.0D-19, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.636893 1 N py 8 0.517130 1 N py - - Vector 4 Occ=0.000000D+00 E= 3.812142D-02 - MO Center= 1.9D-17, -6.5D-13, -5.9D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.604826 1 N pz 9 0.491093 1 N pz - 4 -0.199545 1 N px 7 -0.162022 1 N px - - Vector 5 Occ=0.000000D+00 E= 3.812142D-02 - MO Center= -5.7D-18, -6.5D-13, 2.1D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.604826 1 N px 7 0.491093 1 N px - 6 0.199545 1 N pz 9 0.162022 1 N pz - - Vector 6 Occ=0.000000D+00 E= 6.327807D-01 - MO Center= 8.0D-16, 6.6D-11, -4.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.029298 1 N py 5 0.959815 1 N py - - Vector 7 Occ=0.000000D+00 E= 6.327807D-01 - MO Center= -2.6D-17, -1.4D-14, -4.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.904741 1 N pz 6 0.843666 1 N pz - 7 -0.490814 1 N px 4 0.457682 1 N px - - Vector 8 Occ=0.000000D+00 E= 6.327807D-01 - MO Center= -3.7D-16, -1.4D-14, 1.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.904741 1 N px 4 0.843666 1 N px - 9 0.490814 1 N pz 6 -0.457682 1 N pz - - Vector 9 Occ=0.000000D+00 E= 7.240695D-01 - MO Center= -4.3D-16, -6.7D-11, 1.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.000769 1 N s 2 -1.279885 1 N s - 10 -0.346990 1 N dxx 13 -0.346990 1 N dyy - 15 -0.346990 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.724040D+00 - MO Center= -2.3D-14, 8.2D-15, -7.0D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.721294 1 N dxz 11 -0.182780 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.724040D+00 - MO Center= 5.3D-15, 6.6D-13, -1.1D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.679163 1 N dyz 11 -0.424501 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.724040D+00 - MO Center= 1.8D-14, 6.5D-13, 7.1D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.669249 1 N dxy 14 0.420328 1 N dyz - 12 0.192182 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.724040D+00 - MO Center= 2.7D-17, 2.0D-13, 2.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.999735 1 N dzz 10 -0.519799 1 N dxx - 13 -0.479936 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.724040D+00 - MO Center= 3.0D-17, 6.8D-13, 1.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 -0.877304 1 N dyy 10 0.854288 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 3.012949D+00 - MO Center= -5.0D-18, -6.1D-13, 2.4D-17, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.601477 1 N s 10 -1.258509 1 N dxx - 13 -1.258509 1 N dyy 15 -1.258509 1 N dzz - 2 1.236818 1 N s 1 -0.435051 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 8 9 12 - overlap 1.000 0.999 0.983 0.703 0.700 0.795 0.884 0.853 0.999 0.803 - - - alpha 11 12 13 14 15 - beta 10 11 13 14 15 - overlap 0.869 0.857 0.887 0.887 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7523 (Exact = 3.7500) - - - Task times cpu: 0.8s wall: 0.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 VS98 Exchange (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 19.5 - Time prior to 1st pass: 19.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.3329925363 -5.43D+01 3.38D-02 1.42D-01 19.6 - 1.72D-03 1.11D-02 - d= 0,ls=0.0,diis 2 -54.3699588551 -3.70D-02 1.15D-02 3.06D-02 19.7 - 8.42D-03 2.46D-02 - d= 0,ls=0.0,diis 3 -54.3843431920 -1.44D-02 2.07D-03 7.47D-04 19.8 - 7.51D-04 2.11D-04 - d= 0,ls=0.0,diis 4 -54.3846917812 -3.49D-04 4.40D-05 2.32D-06 19.9 - 4.42D-04 3.59D-05 - d= 0,ls=0.0,diis 5 -54.3847021900 -1.04D-05 2.55D-06 1.51D-09 20.0 - 4.22D-06 1.48D-09 - d= 0,ls=0.0,diis 6 -54.3847021910 -9.38D-10 5.49D-07 6.13D-11 20.1 - 7.47D-08 2.98D-12 - - - Total DFT energy = -54.384702190958 - One electron energy = -73.926928521451 - Coulomb energy = 26.105758337188 - Exchange-Corr. energy = -6.563532006695 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999465996 - - Total iterative time = 0.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.417846D+01 - MO Center= -5.2D-18, -3.7D-18, 2.6D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997403 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.341311D-01 - MO Center= 1.6D-16, 1.5D-16, 1.4D-16, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.597897 1 N s 3 0.481254 1 N s - 1 -0.255395 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.001478D-01 - MO Center= -8.8D-17, 8.0D-18, -2.1D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.760417 1 N px 7 0.314582 1 N px - 5 -0.220876 1 N py - - Vector 4 Occ=1.000000D+00 E=-3.001478D-01 - MO Center= -2.4D-17, -3.4D-17, 1.8D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.607443 1 N py 6 -0.463351 1 N pz - 8 0.251297 1 N py 4 0.220239 1 N px - 9 -0.191687 1 N pz - - Vector 5 Occ=1.000000D+00 E=-3.001478D-01 - MO Center= -4.5D-18, -1.4D-17, -5.1D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.642126 1 N pz 5 0.463048 1 N py - 9 0.265645 1 N pz 8 0.191561 1 N py - - Vector 6 Occ=0.000000D+00 E= 4.417244D-01 - MO Center= 3.3D-15, 1.3D-15, 2.0D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.898868 1 N px 4 -0.678651 1 N px - 9 0.536617 1 N pz 6 -0.405149 1 N pz - 8 0.350373 1 N py 5 -0.264534 1 N py - - Vector 7 Occ=0.000000D+00 E= 4.417244D-01 - MO Center= 1.3D-15, -3.1D-17, -2.3D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.945292 1 N pz 6 -0.713702 1 N pz - 7 -0.569995 1 N px 4 0.430350 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.417244D-01 - MO Center= 2.6D-17, -9.3D-17, -2.9D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.046762 1 N py 5 -0.790312 1 N py - 7 -0.292959 1 N px 4 0.221186 1 N px - 9 -0.192737 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.384120D-01 - MO Center= -4.7D-15, -1.2D-15, -6.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.952687 1 N s 2 -1.305482 1 N s - 10 -0.286850 1 N dxx 13 -0.286850 1 N dyy - 15 -0.286850 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.411076D+00 - MO Center= -9.3D-17, -2.5D-16, 1.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.540938 1 N dxy 12 -0.737065 1 N dxz - 14 0.255625 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.411076D+00 - MO Center= -3.1D-17, 1.0D-16, 6.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.691852 1 N dyz 11 -0.342764 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.411076D+00 - MO Center= -8.5D-17, 1.8D-17, 3.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.554845 1 N dxz 11 0.699864 1 N dxy - 14 0.267824 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.411076D+00 - MO Center= -8.5D-17, 4.2D-18, -1.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.885413 1 N dzz 10 0.838640 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.411076D+00 - MO Center= 1.3D-16, 2.8D-17, 4.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.995850 1 N dyy 10 -0.538532 1 N dxx - 15 -0.457318 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.769924D+00 - MO Center= -1.2D-16, -4.1D-17, -2.9D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.694069 1 N s 10 -1.273599 1 N dxx - 13 -1.273599 1 N dyy 15 -1.273599 1 N dzz - 2 1.173705 1 N s 1 -0.436345 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.411194D+01 - MO Center= 2.7D-18, -7.1D-18, -3.8D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000195 1 N s - - Vector 2 Occ=1.000000D+00 E=-4.749336D-01 - MO Center= 5.8D-16, 6.2D-16, 5.4D-16, r^2= 6.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.606135 1 N s 2 0.477357 1 N s - 1 -0.240958 1 N s - - Vector 3 Occ=0.000000D+00 E=-4.873074D-02 - MO Center= -4.3D-16, 1.6D-17, 1.5D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.604281 1 N px 7 0.508612 1 N px - 6 -0.157438 1 N pz - - Vector 4 Occ=0.000000D+00 E=-4.873074D-02 - MO Center= -2.7D-17, 1.9D-16, -5.3D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.600708 1 N pz 9 0.505605 1 N pz - 4 0.163415 1 N px - - Vector 5 Occ=0.000000D+00 E=-4.873074D-02 - MO Center= 9.9D-17, -6.0D-16, 6.7D-18, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.620005 1 N py 8 0.521847 1 N py - - Vector 6 Occ=0.000000D+00 E= 6.108113D-01 - MO Center= 6.0D-16, -4.3D-16, 1.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.828443 1 N px 4 0.781849 1 N px - 8 0.578258 1 N py 5 -0.545735 1 N py - 9 -0.166436 1 N pz 6 0.157075 1 N pz - - Vector 7 Occ=0.000000D+00 E= 6.108113D-01 - MO Center= 3.0D-17, 1.3D-16, 2.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.906470 1 N pz 6 0.855488 1 N pz - 8 -0.456211 1 N py 5 0.430553 1 N py - - Vector 8 Occ=0.000000D+00 E= 6.108113D-01 - MO Center= -2.8D-16, -3.4D-16, 2.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.711260 1 N py 5 0.671256 1 N py - 7 -0.586088 1 N px 4 0.553124 1 N px - 9 0.446109 1 N pz 6 -0.421018 1 N pz - - Vector 9 Occ=0.000000D+00 E= 6.886587D-01 - MO Center= -3.7D-16, 5.5D-16, -5.5D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.988138 1 N s 2 -1.290398 1 N s - 10 -0.346508 1 N dxx 13 -0.346508 1 N dyy - 15 -0.346508 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.650829D+00 - MO Center= -3.4D-16, -3.0D-16, 3.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.382352 1 N dxy 12 -0.865724 1 N dxz - 14 0.574896 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.650829D+00 - MO Center= -1.8D-16, -1.6D-16, -1.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.413908 1 N dxz 14 0.846145 1 N dyz - 11 0.528911 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.650829D+00 - MO Center= 3.2D-17, -1.5D-16, -5.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.391272 1 N dyz 11 -0.897704 1 N dxy - 12 -0.501108 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.650829D+00 - MO Center= -1.5D-18, 2.7D-17, -7.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.883033 1 N dyy 15 -0.845704 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.650829D+00 - MO Center= -1.6D-16, -1.8D-17, 4.3D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.997016 1 N dxx 15 -0.528142 1 N dzz - 13 -0.468874 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 3.051788D+00 - MO Center= 1.6D-17, 6.0D-17, 9.0D-18, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.610681 1 N s 10 -1.258673 1 N dxx - 13 -1.258673 1 N dyy 15 -1.258673 1 N dzz - 2 1.243575 1 N s 1 -0.438541 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 7 7 6 9 10 - overlap 1.000 0.997 0.859 0.648 0.716 0.668 0.683 0.765 0.996 0.972 - - - alpha 11 12 13 14 15 - beta 12 11 14 13 15 - overlap 0.910 0.928 0.854 0.857 0.999 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7563 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN1 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 20.1 - Time prior to 1st pass: 20.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.7580198211 -5.48D+01 2.32D-02 1.23D-01 20.2 - 2.57D-03 6.16D-03 - d= 0,ls=0.0,diis 2 -54.8078944001 -4.99D-02 1.44D-03 2.39D-03 20.3 - 4.98D-03 9.14D-03 - d= 0,ls=0.0,diis 3 -54.8106265789 -2.73D-03 1.67D-03 2.82D-04 20.4 - 2.84D-03 8.66D-04 - d= 0,ls=0.0,diis 4 -54.8111634158 -5.37D-04 1.91D-04 6.40D-06 20.5 - 2.80D-04 4.73D-06 - d= 0,ls=0.0,diis 5 -54.8111681191 -4.70D-06 1.80D-05 6.61D-08 20.6 - 4.70D-06 4.46D-09 - d= 0,ls=0.0,diis 6 -54.8111681421 -2.31D-08 1.48D-06 3.19D-10 20.7 - 5.48D-07 4.47D-11 - - - Total DFT energy = -54.811168142134 - One electron energy = -74.046755957613 - Coulomb energy = 26.257560579351 - Exchange-Corr. energy = -7.021972763872 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999463921 - - Total iterative time = 0.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.573286D+01 - MO Center= -1.3D-17, 6.6D-18, 2.0D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001497 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.193744D+00 - MO Center= -1.1D-16, -1.3D-16, -2.1D-16, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.615843 1 N s 3 0.450606 1 N s - 1 -0.251487 1 N s - - Vector 3 Occ=1.000000D+00 E=-6.035468D-01 - MO Center= -7.5D-18, -7.9D-17, 6.0D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.707584 1 N pz 9 0.293040 1 N pz - 5 -0.285976 1 N py 4 -0.222273 1 N px - - Vector 4 Occ=1.000000D+00 E=-6.035468D-01 - MO Center= -1.9D-16, 1.7D-16, -2.5D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.726560 1 N py 8 0.300899 1 N py - 4 -0.236278 1 N px 6 0.219423 1 N pz - - Vector 5 Occ=1.000000D+00 E=-6.035468D-01 - MO Center= 2.0D-16, 7.6D-18, -1.0D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.725693 1 N px 7 0.300540 1 N px - 6 0.288169 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.672315D-01 - MO Center= -4.7D-17, -6.8D-17, 1.0D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.922392 1 N pz 6 -0.696625 1 N pz - 8 -0.588036 1 N py 5 0.444107 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.672315D-01 - MO Center= -9.3D-17, -2.3D-16, -1.3D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.814754 1 N py 5 -0.615333 1 N py - 9 0.591949 1 N pz 7 0.451970 1 N px - 6 -0.447062 1 N pz 4 -0.341345 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.672315D-01 - MO Center= -1.3D-16, 4.1D-17, 4.9D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.996151 1 N px 4 -0.752330 1 N px - 8 -0.457049 1 N py 5 0.345181 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.534707D-01 - MO Center= 3.0D-16, 2.0D-16, 5.1D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.025239 1 N s 2 -1.248961 1 N s - 10 -0.337032 1 N dxx 13 -0.337032 1 N dyy - 15 -0.337032 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.655685D+00 - MO Center= -2.9D-16, 5.7D-17, -9.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.383810 1 N dxy 12 -1.020212 1 N dxz - 14 0.205128 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.655685D+00 - MO Center= 4.6D-18, 2.6D-17, -1.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.671377 1 N dyz 12 0.444773 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.655685D+00 - MO Center= -6.9D-17, -2.0D-16, -1.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.326319 1 N dxz 11 1.034273 1 N dxy - 14 -0.401466 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.655685D+00 - MO Center= -1.5D-17, 1.3D-16, -2.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.908781 1 N dyy 15 -0.814448 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.655685D+00 - MO Center= 8.6D-18, -4.3D-17, -9.3D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.993880 1 N dxx 15 -0.577539 1 N dzz - 13 -0.416342 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 3.092062D+00 - MO Center= -2.5D-17, 4.7D-18, 8.3D-18, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.615474 1 N s 10 -1.261188 1 N dxx - 13 -1.261188 1 N dyy 15 -1.261188 1 N dzz - 2 1.224868 1 N s 1 -0.431647 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.564654D+01 - MO Center= 5.3D-18, -1.1D-18, -3.7D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.004154 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.177299D-01 - MO Center= 1.1D-16, 1.0D-16, 8.7D-17, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.563512 1 N s 2 0.518981 1 N s - 1 -0.238045 1 N s - - Vector 3 Occ=0.000000D+00 E= 6.015053D-02 - MO Center= -1.1D-17, -9.3D-18, -1.3D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.636274 1 N pz 6 0.461557 1 N pz - - Vector 4 Occ=0.000000D+00 E= 6.015053D-02 - MO Center= -4.9D-17, -7.8D-17, 6.9D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.468340 1 N py 7 0.431069 1 N px - 5 0.339737 1 N py 4 0.312700 1 N px - 9 -0.200030 1 N pz - - Vector 5 Occ=0.000000D+00 E= 6.015053D-02 - MO Center= -1.5D-17, 1.9D-17, 8.8D-18, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.486932 1 N px 8 -0.455800 1 N py - 4 0.353224 1 N px 5 -0.330641 1 N py - - Vector 6 Occ=0.000000D+00 E= 7.045201D-01 - MO Center= 1.1D-15, -2.0D-16, 7.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.029272 1 N s 2 -1.257059 1 N s - 10 -0.366738 1 N dxx 13 -0.366738 1 N dyy - 15 -0.366738 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.319765D-01 - MO Center= 4.9D-18, 5.9D-17, 2.1D-17, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.953966 1 N py 8 -0.856958 1 N py - 6 0.410861 1 N pz 9 -0.369081 1 N pz - - Vector 8 Occ=0.000000D+00 E= 7.319765D-01 - MO Center= -8.5D-16, -1.8D-16, 1.6D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.006752 1 N px 7 -0.904376 1 N px - 5 0.206162 1 N py 6 -0.191225 1 N pz - 8 -0.185198 1 N py 9 0.171780 1 N pz - - Vector 9 Occ=0.000000D+00 E= 7.319765D-01 - MO Center= -2.7D-16, 3.7D-16, -8.9D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.941938 1 N pz 9 -0.846153 1 N pz - 5 -0.374254 1 N py 8 0.336196 1 N py - 4 0.255554 1 N px 7 -0.229567 1 N px - - Vector 10 Occ=0.000000D+00 E= 1.798179D+00 - MO Center= -1.8D-16, -1.3D-16, -3.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.350611 1 N dxz 11 0.975962 1 N dxy - 14 0.460851 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.798179D+00 - MO Center= -5.7D-17, 5.3D-17, -2.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.532566 1 N dyz 12 -0.737690 1 N dxz - 11 0.304580 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.798179D+00 - MO Center= 4.9D-17, -8.6D-17, 1.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.388843 1 N dxy 12 -0.779974 1 N dxz - 14 -0.660638 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.798179D+00 - MO Center= -4.6D-17, 7.9D-17, -7.9D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.990042 1 N dyy 10 -0.574297 1 N dxx - 15 -0.415746 1 N dzz 11 -0.153643 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.798179D+00 - MO Center= 7.4D-17, -4.4D-18, 4.2D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.905034 1 N dzz 10 -0.814969 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 3.159036D+00 - MO Center= 1.2D-17, 1.8D-17, -1.9D-19, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.574436 1 N s 2 1.260859 1 N s - 10 -1.252898 1 N dxx 13 -1.252898 1 N dyy - 15 -1.252898 1 N dzz 1 -0.432821 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 9 7 8 6 12 - overlap 1.000 0.998 0.676 0.803 0.580 0.862 0.794 0.766 0.998 0.859 - - - alpha 11 12 13 14 15 - beta 11 10 13 14 15 - overlap 0.751 0.868 0.862 0.860 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7544 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN1RPA Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 20.8 - Time prior to 1st pass: 20.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.8945139916 -5.49D+01 2.34D-02 1.26D-01 20.9 - 2.66D-03 6.37D-03 - d= 0,ls=0.0,diis 2 -54.9454066363 -5.09D-02 1.46D-03 2.44D-03 21.0 - 5.01D-03 9.25D-03 - d= 0,ls=0.0,diis 3 -54.9481765361 -2.77D-03 1.69D-03 2.88D-04 21.1 - 2.86D-03 8.83D-04 - d= 0,ls=0.0,diis 4 -54.9487238103 -5.47D-04 1.96D-04 6.66D-06 21.2 - 2.88D-04 5.02D-06 - d= 0,ls=0.0,diis 5 -54.9487287726 -4.96D-06 1.82D-05 6.80D-08 21.3 - 4.94D-06 4.73D-09 - d= 0,ls=0.0,diis 6 -54.9487287964 -2.38D-08 1.51D-06 3.34D-10 21.4 - 5.77D-07 4.80D-11 - - - Total DFT energy = -54.948728796401 - One electron energy = -74.058464026411 - Coulomb energy = 26.271789823425 - Exchange-Corr. energy = -7.162054593415 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999468394 - - Total iterative time = 0.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.575165D+01 - MO Center= -8.0D-18, 5.0D-18, 1.5D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001493 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.213006D+00 - MO Center= -1.6D-16, -1.1D-16, -2.7D-16, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.616491 1 N s 3 0.449518 1 N s - 1 -0.251508 1 N s - - Vector 3 Occ=1.000000D+00 E=-6.226878D-01 - MO Center= 1.5D-16, 1.1D-16, -4.4D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.588518 1 N px 5 0.528231 1 N py - 7 0.242405 1 N px 8 0.217573 1 N py - - Vector 4 Occ=1.000000D+00 E=-6.226878D-01 - MO Center= -4.5D-17, 4.1D-17, -3.3D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.593924 1 N py 4 -0.512458 1 N px - 8 0.244632 1 N py 7 -0.211077 1 N px - - Vector 5 Occ=1.000000D+00 E=-6.226878D-01 - MO Center= -7.4D-17, -1.0D-17, 1.7D-16, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.779255 1 N pz 9 0.320968 1 N pz - 4 0.156636 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.499788D-01 - MO Center= -4.0D-16, -1.2D-16, 1.1D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.024365 1 N px 4 -0.772442 1 N px - 8 0.400688 1 N py 5 -0.302146 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.499788D-01 - MO Center= 6.7D-17, -1.0D-16, -7.1D-19, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.026251 1 N py 5 -0.773864 1 N py - 7 -0.405472 1 N px 4 0.305754 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.499788D-01 - MO Center= -1.9D-17, -2.2D-17, -4.1D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.099123 1 N pz 6 -0.828814 1 N pz - - Vector 9 Occ=0.000000D+00 E= 6.358637D-01 - MO Center= 4.1D-16, 3.1D-16, 4.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.024977 1 N s 2 -1.249014 1 N s - 10 -0.336636 1 N dxx 13 -0.336636 1 N dyy - 15 -0.336636 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.636674D+00 - MO Center= -1.1D-16, 3.7D-17, -1.2D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.478394 1 N dxy 12 -0.872441 1 N dxz - 14 -0.191536 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.636674D+00 - MO Center= -2.1D-17, 6.6D-17, 3.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.686982 1 N dyz 12 -0.272908 1 N dxz - 13 -0.155219 1 N dyy - - Vector 12 Occ=0.000000D+00 E= 1.636674D+00 - MO Center= -1.4D-16, -1.4D-16, -2.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.461654 1 N dxz 11 0.897994 1 N dxy - 14 0.203814 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.636674D+00 - MO Center= 1.8D-17, 5.9D-17, -5.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.959807 1 N dyy 15 -0.678874 1 N dzz - 10 -0.280933 1 N dxx 14 0.272707 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.636674D+00 - MO Center= 2.1D-17, -2.2D-17, -1.0D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.953389 1 N dxx 15 -0.723620 1 N dzz - 13 -0.229769 1 N dyy 12 -0.162290 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 3.073521D+00 - MO Center= -3.4D-17, -1.9D-17, -1.1D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.616105 1 N s 10 -1.261292 1 N dxx - 13 -1.261292 1 N dyy 15 -1.261292 1 N dzz - 2 1.224487 1 N s 1 -0.431643 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.566480D+01 - MO Center= 3.6D-18, -3.2D-18, -6.6D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.004168 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.344937D-01 - MO Center= 1.5D-16, 3.0D-17, 1.0D-16, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.562640 1 N s 2 0.519340 1 N s - 1 -0.238004 1 N s - - Vector 3 Occ=0.000000D+00 E= 4.414782D-02 - MO Center= -2.2D-16, -6.0D-17, -1.5D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.597683 1 N px 4 0.435831 1 N px - 9 0.260391 1 N pz 6 0.189877 1 N pz - - Vector 4 Occ=0.000000D+00 E= 4.414782D-02 - MO Center= 5.2D-17, -8.3D-18, 1.4D-18, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.623183 1 N py 5 0.454425 1 N py - 7 -0.196710 1 N px - - Vector 5 Occ=0.000000D+00 E= 4.414782D-02 - MO Center= 2.2D-17, 4.1D-17, -1.1D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.599374 1 N pz 6 0.437064 1 N pz - 7 -0.217768 1 N px 8 -0.191496 1 N py - 4 -0.158796 1 N px - - Vector 6 Occ=0.000000D+00 E= 6.889180D-01 - MO Center= 1.0D-16, -2.0D-15, -1.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.029090 1 N s 2 -1.257180 1 N s - 10 -0.366427 1 N dxx 13 -0.366427 1 N dyy - 15 -0.366427 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.164783D-01 - MO Center= 3.7D-16, 1.6D-15, 7.3D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.933890 1 N py 8 -0.840365 1 N py - 6 0.417369 1 N pz 9 -0.375571 1 N pz - 4 0.211640 1 N px 7 -0.190445 1 N px - - Vector 8 Occ=0.000000D+00 E= 7.164783D-01 - MO Center= -6.0D-16, 1.5D-16, -6.7D-17, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994941 1 N px 7 -0.895302 1 N px - 5 -0.286924 1 N py 8 0.258189 1 N py - - Vector 9 Occ=0.000000D+00 E= 7.164783D-01 - MO Center= 1.4D-16, 1.7D-16, -5.1D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.947648 1 N pz 9 -0.852745 1 N pz - 5 -0.369680 1 N py 8 0.332658 1 N py - 4 -0.237568 1 N px 7 0.213776 1 N px - - Vector 10 Occ=0.000000D+00 E= 1.781329D+00 - MO Center= -4.6D-16, -1.1D-16, -8.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.701377 1 N dxy 14 0.293181 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.781329D+00 - MO Center= 5.2D-16, -1.9D-17, 2.8D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.726413 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.781329D+00 - MO Center= -3.7D-17, -1.0D-16, 9.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.938832 1 N dyz 10 0.836846 1 N dxx - 13 -0.458352 1 N dyy 15 -0.378494 1 N dzz - - Vector 13 Occ=0.000000D+00 E= 1.781329D+00 - MO Center= 3.2D-18, -1.1D-16, -1.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.424290 1 N dyz 10 -0.538513 1 N dxx - 11 -0.297385 1 N dxy 13 0.273863 1 N dyy - 15 0.264650 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.781329D+00 - MO Center= -8.7D-18, 1.2D-16, -1.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.885533 1 N dzz 13 0.841620 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 3.142647D+00 - MO Center= 8.5D-18, 7.4D-18, -2.6D-18, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.574983 1 N s 2 1.260591 1 N s - 10 -1.252988 1 N dxx 13 -1.252988 1 N dyy - 15 -1.252988 1 N dzz 1 -0.432809 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 8 7 9 6 10 - overlap 1.000 0.998 0.714 0.872 0.788 0.731 0.702 0.817 0.998 0.814 - - - alpha 11 12 13 14 15 - beta 13 11 14 12 15 - overlap 0.756 0.837 0.935 0.775 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7544 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN2 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 21.5 - Time prior to 1st pass: 21.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.7628371811 -5.48D+01 2.33D-02 1.25D-01 21.6 - 2.47D-03 6.18D-03 - d= 0,ls=0.0,diis 2 -54.8134103013 -5.06D-02 1.45D-03 2.41D-03 21.7 - 5.04D-03 9.29D-03 - d= 0,ls=0.0,diis 3 -54.8161901637 -2.78D-03 1.68D-03 2.87D-04 21.8 - 2.84D-03 8.68D-04 - d= 0,ls=0.0,diis 4 -54.8167280703 -5.38D-04 1.87D-04 6.24D-06 21.9 - 2.72D-04 4.50D-06 - d= 0,ls=0.0,diis 5 -54.8167325557 -4.49D-06 1.76D-05 6.31D-08 22.0 - 4.49D-06 4.14D-09 - d= 0,ls=0.0,diis 6 -54.8167325777 -2.20D-08 1.48D-06 3.27D-10 22.1 - 5.32D-07 4.31D-11 - - - Total DFT energy = -54.816732577731 - One electron energy = -74.051458126747 - Coulomb energy = 26.263433718914 - Exchange-Corr. energy = -7.028708169897 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999466964 - - Total iterative time = 0.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.573248D+01 - MO Center= 4.2D-18, 1.2D-18, -5.7D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001470 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.196067D+00 - MO Center= -2.7D-17, 1.1D-17, 5.9D-17, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.616377 1 N s 3 0.449833 1 N s - 1 -0.251549 1 N s - - Vector 3 Occ=1.000000D+00 E=-6.058396D-01 - MO Center= -7.9D-17, 6.0D-17, -5.3D-18, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.698140 1 N py 6 -0.375105 1 N pz - 8 0.288076 1 N py 9 -0.154781 1 N pz - - Vector 4 Occ=1.000000D+00 E=-6.058396D-01 - MO Center= 1.5D-17, -6.1D-17, 3.8D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.779990 1 N px 7 0.321850 1 N px - 6 0.156640 1 N pz - - Vector 5 Occ=1.000000D+00 E=-6.058396D-01 - MO Center= 6.1D-17, -6.5D-17, -9.7D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.683901 1 N pz 5 0.381472 1 N py - 9 0.282201 1 N pz 8 0.157408 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.658999D-01 - MO Center= 8.9D-17, -7.9D-17, -5.8D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.934398 1 N py 5 -0.704961 1 N py - 7 -0.588070 1 N px 4 0.443672 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.658999D-01 - MO Center= 2.6D-16, 1.5D-16, -3.5D-18, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.923226 1 N px 4 -0.696532 1 N px - 8 0.583371 1 N py 5 -0.440127 1 N py - 9 -0.162596 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.658999D-01 - MO Center= 1.9D-17, 8.5D-17, 5.7D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.092011 1 N pz 6 -0.823873 1 N pz - - Vector 9 Occ=0.000000D+00 E= 6.521553D-01 - MO Center= -3.8D-16, -7.5D-17, -5.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.025158 1 N s 2 -1.248911 1 N s - 10 -0.336823 1 N dxx 13 -0.336823 1 N dyy - 15 -0.336823 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.653631D+00 - MO Center= -1.4D-16, 3.5D-17, -4.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.376902 1 N dxy 12 -1.002481 1 N dxz - 14 -0.280467 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.653631D+00 - MO Center= -5.5D-17, -1.3D-16, -1.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.648824 1 N dyz 11 0.438804 1 N dxy - 13 -0.158750 1 N dyy - - Vector 12 Occ=0.000000D+00 E= 1.653631D+00 - MO Center= 2.6D-16, -1.3D-16, -6.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.408562 1 N dxz 11 0.946263 1 N dxy - 14 -0.313602 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.653631D+00 - MO Center= -1.1D-17, 8.7D-17, 1.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.952960 1 N dyy 15 -0.673254 1 N dzz - 14 0.322949 1 N dyz 10 -0.279706 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.653631D+00 - MO Center= -5.7D-17, 4.4D-18, -8.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.958221 1 N dxx 15 -0.726603 1 N dzz - 13 -0.231618 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 3.090250D+00 - MO Center= 2.1D-17, 1.5D-17, 1.4D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.615791 1 N s 10 -1.261243 1 N dxx - 13 -1.261243 1 N dyy 15 -1.261243 1 N dzz - 2 1.224649 1 N s 1 -0.431674 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.564397D+01 - MO Center= 4.5D-18, -1.7D-18, -4.9D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.004178 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.135096D-01 - MO Center= 3.7D-17, -1.3D-17, -2.9D-19, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.565610 1 N s 2 0.517350 1 N s - 1 -0.237912 1 N s - - Vector 3 Occ=0.000000D+00 E= 6.297160D-02 - MO Center= -5.5D-17, -1.7D-17, -1.1D-18, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.656133 1 N px 4 0.471436 1 N px - - Vector 4 Occ=0.000000D+00 E= 6.297160D-02 - MO Center= 4.2D-17, -3.1D-17, 4.6D-18, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.652719 1 N py 5 0.468983 1 N py - - Vector 5 Occ=0.000000D+00 E= 6.297160D-02 - MO Center= 7.0D-17, -2.9D-18, 4.1D-19, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.666304 1 N pz 6 0.478744 1 N pz - - Vector 6 Occ=0.000000D+00 E= 7.067635D-01 - MO Center= 1.9D-15, 2.3D-15, 1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.029338 1 N s 2 -1.257082 1 N s - 10 -0.367310 1 N dxx 13 -0.367310 1 N dyy - 15 -0.367310 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.350401D-01 - MO Center= 4.2D-16, -1.7D-15, 7.4D-17, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.015051 1 N py 8 -0.908970 1 N py - 4 -0.252254 1 N px 7 0.225892 1 N px - - Vector 8 Occ=0.000000D+00 E= 7.350401D-01 - MO Center= -2.2D-15, -5.2D-16, 2.2D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.011179 1 N px 7 -0.905503 1 N px - 5 0.247367 1 N py 8 -0.221516 1 N py - - Vector 9 Occ=0.000000D+00 E= 7.350401D-01 - MO Center= -9.8D-17, -7.1D-17, -1.4D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.040342 1 N pz 9 -0.931618 1 N pz - - Vector 10 Occ=0.000000D+00 E= 1.801825D+00 - MO Center= -3.4D-16, -4.8D-17, 1.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.236166 1 N dxy 12 -1.190656 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.801825D+00 - MO Center= -7.2D-17, -1.3D-16, -3.9D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.392846 1 N dyz 12 0.742561 1 N dxz - 11 0.647437 1 N dxy 10 -0.172156 1 N dxx - - Vector 12 Occ=0.000000D+00 E= 1.801825D+00 - MO Center= -4.0D-16, 3.7D-16, 2.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.010895 1 N dxy 14 -1.005532 1 N dyz - 12 0.980754 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.801825D+00 - MO Center= -1.8D-17, 7.8D-18, -5.7D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.882889 1 N dxx 13 -0.813720 1 N dyy - 12 0.262405 1 N dxz 14 0.195545 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.801825D+00 - MO Center= -1.2D-17, -1.2D-17, 2.2D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.991484 1 N dzz 13 -0.559245 1 N dyy - 10 -0.432239 1 N dxx 11 -0.175339 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 3.162709D+00 - MO Center= 7.3D-19, -6.9D-18, -1.8D-17, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.573599 1 N s 2 1.261505 1 N s - 10 -1.252730 1 N dxx 13 -1.252730 1 N dyy - 15 -1.252730 1 N dzz 1 -0.432833 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 7 8 9 6 10 - overlap 1.000 0.998 0.837 0.908 0.856 0.897 0.896 0.945 0.997 0.947 - - - alpha 11 12 13 14 15 - beta 11 12 14 13 15 - overlap 0.874 0.884 0.719 0.723 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7546 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN3 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 22.2 - Time prior to 1st pass: 22.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.7630401675 -5.48D+01 2.33D-02 1.25D-01 22.3 - 2.46D-03 6.18D-03 - d= 0,ls=0.0,diis 2 -54.8136344265 -5.06D-02 1.45D-03 2.41D-03 22.4 - 5.04D-03 9.29D-03 - d= 0,ls=0.0,diis 3 -54.8164151887 -2.78D-03 1.68D-03 2.87D-04 22.5 - 2.84D-03 8.68D-04 - d= 0,ls=0.0,diis 4 -54.8169527822 -5.38D-04 1.87D-04 6.22D-06 22.6 - 2.72D-04 4.49D-06 - d= 0,ls=0.0,diis 5 -54.8169572546 -4.47D-06 1.75D-05 6.29D-08 22.7 - 4.47D-06 4.12D-09 - d= 0,ls=0.0,diis 6 -54.8169572766 -2.20D-08 1.48D-06 3.27D-10 22.9 - 5.31D-07 4.30D-11 - - - Total DFT energy = -54.816957276611 - One electron energy = -74.051570943699 - Coulomb energy = 26.263575465519 - Exchange-Corr. energy = -7.028961798432 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999467042 - - Total iterative time = 0.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.573247D+01 - MO Center= -2.2D-18, -2.5D-18, 1.1D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001470 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.196161D+00 - MO Center= 2.9D-17, 2.8D-17, 7.1D-17, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.616389 1 N s 3 0.449811 1 N s - 1 -0.251551 1 N s - - Vector 3 Occ=1.000000D+00 E=-6.059325D-01 - MO Center= -1.1D-16, -7.8D-17, -5.0D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.671116 1 N px 5 0.421492 1 N py - 7 0.276899 1 N px 8 0.173905 1 N py - - Vector 4 Occ=1.000000D+00 E=-6.059325D-01 - MO Center= -1.0D-16, 1.8D-16, 1.9D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.557192 1 N py 6 0.410090 1 N pz - 4 -0.392877 1 N px 8 0.229895 1 N py - 9 0.169201 1 N pz 7 -0.162099 1 N px - - Vector 5 Occ=1.000000D+00 E=-6.059325D-01 - MO Center= -1.3D-17, 3.9D-17, -3.7D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.678143 1 N pz 5 -0.380619 1 N py - 9 0.279798 1 N pz 4 0.168047 1 N px - 8 -0.157041 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.658387D-01 - MO Center= 2.3D-18, -1.1D-15, -4.8D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.103472 1 N py 5 -0.832497 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.658387D-01 - MO Center= 7.5D-16, 1.7D-17, 8.4D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.103132 1 N px 4 -0.832241 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.658387D-01 - MO Center= -2.6D-17, 2.0D-17, 5.9D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.102804 1 N pz 6 -0.831993 1 N pz - - Vector 9 Occ=0.000000D+00 E= 6.520899D-01 - MO Center= -8.2D-16, 1.2D-15, -6.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.025155 1 N s 2 -1.248911 1 N s - 10 -0.336817 1 N dxx 13 -0.336817 1 N dyy - 15 -0.336817 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.653540D+00 - MO Center= -5.1D-16, -2.6D-17, 1.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.680273 1 N dxy 14 -0.354604 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.653540D+00 - MO Center= 6.1D-17, -2.6D-17, -1.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.342905 1 N dyz 12 1.017340 1 N dxz - 11 0.354505 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.653540D+00 - MO Center= 9.5D-17, -6.4D-17, -6.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.353980 1 N dxz 14 -1.032854 1 N dyz - 13 0.168866 1 N dyy - - Vector 13 Occ=0.000000D+00 E= 1.653540D+00 - MO Center= -8.5D-17, 1.1D-16, -1.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.977971 1 N dxx 13 -0.599922 1 N dyy - 15 -0.378049 1 N dzz 12 0.210391 1 N dxz - 11 0.192620 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.653540D+00 - MO Center= 1.9D-17, -1.3D-16, -8.4D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.919589 1 N dzz 13 -0.772925 1 N dyy - 12 0.258671 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 3.090172D+00 - MO Center= 1.2D-17, 1.2D-17, 1.3D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.615801 1 N s 10 -1.261245 1 N dxx - 13 -1.261245 1 N dyy 15 -1.261245 1 N dzz - 2 1.224644 1 N s 1 -0.431675 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.564390D+01 - MO Center= 3.8D-18, -3.1D-18, -6.2D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.004179 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.133474D-01 - MO Center= 9.1D-17, -6.8D-19, 1.8D-17, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.565676 1 N s 2 0.517306 1 N s - 1 -0.237909 1 N s - - Vector 3 Occ=0.000000D+00 E= 6.308795D-02 - MO Center= 5.1D-17, -1.4D-17, -2.4D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.666104 1 N py 5 0.478451 1 N py - - Vector 4 Occ=0.000000D+00 E= 6.308795D-02 - MO Center= -5.0D-17, 8.9D-18, 1.2D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.571502 1 N px 4 0.410500 1 N px - 9 -0.344238 1 N pz 6 -0.247260 1 N pz - - Vector 5 Occ=0.000000D+00 E= 6.308795D-02 - MO Center= 6.8D-17, 6.4D-18, 2.3D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.571116 1 N pz 6 0.410222 1 N pz - 7 0.347921 1 N px 4 0.249905 1 N px - - Vector 6 Occ=0.000000D+00 E= 7.068593D-01 - MO Center= 4.8D-16, -9.7D-16, 6.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.029342 1 N s 2 -1.257081 1 N s - 10 -0.367328 1 N dxx 13 -0.367328 1 N dyy - 15 -0.367328 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.351520D-01 - MO Center= -3.8D-16, 1.1D-15, -1.9D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.970230 1 N py 8 -0.868745 1 N py - 4 -0.351188 1 N px 7 0.314453 1 N px - 6 -0.175303 1 N pz 9 0.156966 1 N pz - - Vector 8 Occ=0.000000D+00 E= 7.351520D-01 - MO Center= -1.7D-16, -3.8D-17, -9.8D-19, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.965833 1 N px 7 -0.864807 1 N px - 5 0.375935 1 N py 8 -0.336612 1 N py - - Vector 9 Occ=0.000000D+00 E= 7.351520D-01 - MO Center= 8.8D-17, -6.7D-17, -4.2D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.021484 1 N pz 9 -0.914637 1 N pz - 4 -0.198102 1 N px 7 0.177380 1 N px - - Vector 10 Occ=0.000000D+00 E= 1.801976D+00 - MO Center= 2.4D-16, -3.5D-17, 1.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.610083 1 N dxz 14 -0.454131 1 N dyz - 11 0.438004 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.801976D+00 - MO Center= -2.9D-16, -5.3D-17, 1.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.377683 1 N dxy 14 -0.800304 1 N dyz - 12 -0.616935 1 N dxz 10 0.160089 1 N dxx - - Vector 12 Occ=0.000000D+00 E= 1.801976D+00 - MO Center= 4.2D-17, -1.1D-16, -1.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.143265 1 N dyz 11 0.892834 1 N dxy - 10 -0.528403 1 N dxx 15 0.368570 1 N dzz - 13 0.159833 1 N dyy - - Vector 13 Occ=0.000000D+00 E= 1.801976D+00 - MO Center= 2.7D-17, -8.0D-17, -1.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.979519 1 N dyy 15 -0.583082 1 N dzz - 10 -0.396437 1 N dxx 14 -0.292196 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.801976D+00 - MO Center= -1.3D-16, 3.9D-17, -1.9D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.872265 1 N dyz 10 0.731882 1 N dxx - 15 -0.722378 1 N dzz 11 0.334132 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 3.162848D+00 - MO Center= 3.1D-18, 1.0D-18, -6.3D-18, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.573569 1 N s 2 1.261525 1 N s - 10 -1.252725 1 N dxx 13 -1.252725 1 N dyy - 15 -1.252725 1 N dzz 1 -0.432832 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 7 8 9 6 11 - overlap 1.000 0.998 0.682 0.726 0.816 0.866 0.871 0.926 0.997 0.879 - - - alpha 11 12 13 14 15 - beta 12 10 14 13 15 - overlap 0.693 0.858 0.689 0.818 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7546 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN4 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 22.9 - Time prior to 1st pass: 22.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.7640775109 -5.48D+01 2.33D-02 1.25D-01 23.0 - 2.45D-03 6.19D-03 - d= 0,ls=0.0,diis 2 -54.8147452838 -5.07D-02 1.45D-03 2.41D-03 23.1 - 5.04D-03 9.30D-03 - d= 0,ls=0.0,diis 3 -54.8175252651 -2.78D-03 1.67D-03 2.86D-04 23.2 - 2.82D-03 8.64D-04 - d= 0,ls=0.0,diis 4 -54.8180593227 -5.34D-04 1.85D-04 6.13D-06 23.3 - 2.68D-04 4.40D-06 - d= 0,ls=0.0,diis 5 -54.8180636998 -4.38D-06 1.74D-05 6.19D-08 23.4 - 4.38D-06 3.99D-09 - d= 0,ls=0.0,diis 6 -54.8180637214 -2.16D-08 1.48D-06 3.26D-10 23.5 - 5.19D-07 4.17D-11 - - - Total DFT energy = -54.818063721398 - One electron energy = -74.051791252532 - Coulomb energy = 26.263856067603 - Exchange-Corr. energy = -7.030128536469 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999467220 - - Total iterative time = 0.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.573251D+01 - MO Center= 5.1D-18, -2.9D-18, 6.3D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001466 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.196624D+00 - MO Center= -8.8D-17, 6.9D-17, -4.3D-17, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.616402 1 N s 3 0.449761 1 N s - 1 -0.251553 1 N s - - Vector 3 Occ=1.000000D+00 E=-6.063906D-01 - MO Center= 1.1D-16, 2.0D-17, -4.5D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.650476 1 N px 6 -0.360414 1 N pz - 5 -0.282904 1 N py 7 0.268326 1 N px - - Vector 4 Occ=1.000000D+00 E=-6.063906D-01 - MO Center= -3.7D-17, -8.3D-17, 3.1D-18, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.595796 1 N py 4 0.429019 1 N px - 6 0.306630 1 N pz 8 0.245770 1 N py - 7 0.176974 1 N px - - Vector 5 Occ=1.000000D+00 E=-6.063906D-01 - MO Center= 1.1D-16, -5.7D-17, 8.1D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.639634 1 N pz 5 -0.445022 1 N py - 9 0.263854 1 N pz 8 -0.183575 1 N py - 4 0.160859 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.654879D-01 - MO Center= -1.0D-16, 5.6D-17, 3.9D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.059494 1 N px 4 -0.799271 1 N px - 9 -0.250378 1 N pz 6 0.188882 1 N pz - 8 -0.184225 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.654879D-01 - MO Center= -6.9D-17, -5.7D-16, -1.5D-18, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.087907 1 N py 5 -0.820705 1 N py - 7 0.169613 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.654879D-01 - MO Center= 5.7D-18, -1.4D-17, 2.2D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.072204 1 N pz 6 -0.808859 1 N pz - 7 0.260499 1 N px 4 -0.196517 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.517010D-01 - MO Center= 1.3D-16, 6.6D-16, -3.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.025143 1 N s 2 -1.248915 1 N s - 10 -0.336801 1 N dxx 13 -0.336801 1 N dyy - 15 -0.336801 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.653068D+00 - MO Center= -5.0D-17, -2.3D-16, 3.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.394693 1 N dxy 12 -0.748128 1 N dxz - 14 0.656368 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.653068D+00 - MO Center= 2.4D-17, 3.4D-17, -7.1D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.315389 1 N dyz 11 -0.576448 1 N dxy - 15 0.484358 1 N dzz 13 -0.393978 1 N dyy - 12 0.376138 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.653068D+00 - MO Center= 3.1D-17, -4.4D-17, -3.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.873349 1 N dyz 15 -0.858739 1 N dzz - 13 0.442200 1 N dyy 10 0.416539 1 N dxx - - Vector 13 Occ=0.000000D+00 E= 1.653068D+00 - MO Center= 1.2D-16, -4.3D-17, 6.7D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.902953 1 N dxx 13 -0.792846 1 N dyy - 14 -0.274767 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.653068D+00 - MO Center= 1.2D-16, -7.5D-17, -1.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.511281 1 N dxz 11 0.837074 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 3.089764D+00 - MO Center= -8.5D-18, -4.4D-18, -1.0D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.615830 1 N s 10 -1.261249 1 N dxx - 13 -1.261249 1 N dyy 15 -1.261249 1 N dzz - 2 1.224633 1 N s 1 -0.431681 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.564370D+01 - MO Center= 6.4D-18, 9.3D-19, -2.6D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.004183 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.125986D-01 - MO Center= -1.7D-17, 4.4D-17, -2.5D-17, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.565891 1 N s 2 0.517200 1 N s - 1 -0.237905 1 N s - - Vector 3 Occ=0.000000D+00 E= 6.362635D-02 - MO Center= -2.2D-17, 1.1D-17, -4.9D-18, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.638217 1 N px 4 0.457733 1 N px - 9 0.203978 1 N pz - - Vector 4 Occ=0.000000D+00 E= 6.362635D-02 - MO Center= 3.2D-18, 6.0D-18, -6.8D-18, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.617010 1 N pz 6 0.442523 1 N pz - 7 -0.201264 1 N px 8 0.167212 1 N py - - Vector 5 Occ=0.000000D+00 E= 6.362635D-02 - MO Center= -1.3D-16, -7.4D-17, 6.3D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.648820 1 N py 5 0.465338 1 N py - 9 -0.163890 1 N pz - - Vector 6 Occ=0.000000D+00 E= 7.073566D-01 - MO Center= -2.9D-16, 3.7D-16, -4.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.029381 1 N s 2 -1.257055 1 N s - 10 -0.367403 1 N dxx 13 -0.367403 1 N dyy - 15 -0.367403 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.355580D-01 - MO Center= 2.3D-16, -5.1D-16, 1.9D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.913621 1 N py 8 -0.817654 1 N py - 4 -0.378238 1 N px 6 -0.343606 1 N pz - 7 0.338508 1 N px 9 0.307514 1 N pz - - Vector 8 Occ=0.000000D+00 E= 7.355580D-01 - MO Center= -3.8D-17, 4.1D-18, -3.3D-17, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.914539 1 N px 7 -0.818475 1 N px - 6 -0.467205 1 N pz 9 0.418130 1 N pz - 5 0.202906 1 N py 8 -0.181592 1 N py - - Vector 9 Occ=0.000000D+00 E= 7.355580D-01 - MO Center= 1.2D-16, 1.6D-16, 2.6D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.871485 1 N pz 9 -0.779944 1 N pz - 5 0.468997 1 N py 8 -0.419734 1 N py - 4 0.341156 1 N px 7 -0.305321 1 N px - - Vector 10 Occ=0.000000D+00 E= 1.802726D+00 - MO Center= -5.5D-16, -3.2D-16, 1.9D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.656478 1 N dxy 14 -0.357780 1 N dyz - 12 -0.347266 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.802726D+00 - MO Center= -1.5D-18, 1.6D-17, -1.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.370945 1 N dyz 12 0.913688 1 N dxz - 11 0.490413 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.802726D+00 - MO Center= -1.6D-16, 1.2D-16, -9.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.397918 1 N dxz 14 -0.982055 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.802726D+00 - MO Center= -3.1D-17, -1.6D-17, -7.8D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.912098 1 N dxx 15 -0.779558 1 N dzz - 12 0.279160 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.802726D+00 - MO Center= 4.4D-17, -3.4D-19, -3.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.985133 1 N dyy 15 -0.603340 1 N dzz - 10 -0.381793 1 N dxx 14 0.150082 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 3.163472D+00 - MO Center= 1.1D-17, 7.5D-18, -3.6D-18, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.573441 1 N s 2 1.261593 1 N s - 10 -1.252703 1 N dxx 13 -1.252703 1 N dyy - 15 -1.252703 1 N dzz 1 -0.432825 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 5 8 7 9 6 10 - overlap 1.000 0.998 0.710 0.624 0.687 0.858 0.784 0.853 0.997 0.777 - - - alpha 11 12 13 14 15 - beta 11 13 14 12 15 - overlap 0.683 0.648 0.715 0.744 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7546 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN5 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 23.6 - Time prior to 1st pass: 23.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.7632793858 -5.48D+01 2.33D-02 1.25D-01 23.7 - 2.46D-03 6.18D-03 - d= 0,ls=0.0,diis 2 -54.8139017911 -5.06D-02 1.45D-03 2.41D-03 23.8 - 5.04D-03 9.30D-03 - d= 0,ls=0.0,diis 3 -54.8166841273 -2.78D-03 1.68D-03 2.87D-04 23.9 - 2.83D-03 8.68D-04 - d= 0,ls=0.0,diis 4 -54.8172214847 -5.37D-04 1.87D-04 6.21D-06 24.0 - 2.71D-04 4.47D-06 - d= 0,ls=0.0,diis 5 -54.8172259414 -4.46D-06 1.75D-05 6.27D-08 24.1 - 4.46D-06 4.10D-09 - d= 0,ls=0.0,diis 6 -54.8172259634 -2.19D-08 1.48D-06 3.27D-10 24.2 - 5.29D-07 4.28D-11 - - - Total DFT energy = -54.817225963350 - One electron energy = -74.051726667755 - Coulomb energy = 26.263771356257 - Exchange-Corr. energy = -7.029270651853 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999467152 - - Total iterative time = 0.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.573246D+01 - MO Center= -1.3D-18, -1.9D-18, -2.1D-19, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001469 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.196273D+00 - MO Center= 4.2D-17, 3.9D-17, 1.1D-17, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.616405 1 N s 3 0.449781 1 N s - 1 -0.251552 1 N s - - Vector 3 Occ=1.000000D+00 E=-6.060425D-01 - MO Center= -3.8D-17, -2.1D-17, 2.7D-19, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.770670 1 N pz 9 0.317933 1 N pz - 4 0.196325 1 N px - - Vector 4 Occ=1.000000D+00 E=-6.060425D-01 - MO Center= 5.7D-17, -7.9D-17, 6.7D-18, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.771025 1 N px 7 0.318079 1 N px - 6 -0.196163 1 N pz - - Vector 5 Occ=1.000000D+00 E=-6.060425D-01 - MO Center= 5.0D-17, 2.7D-17, 4.9D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.795241 1 N py 8 0.328069 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.657721D-01 - MO Center= -1.3D-16, 5.0D-17, -1.2D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.074733 1 N px 4 -0.810786 1 N px - 8 -0.193470 1 N py 9 -0.163283 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.657721D-01 - MO Center= -1.7D-17, -3.0D-17, -3.2D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.068937 1 N pz 6 -0.806413 1 N pz - 7 0.197303 1 N px 8 0.193875 1 N py - - Vector 8 Occ=0.000000D+00 E= 5.657721D-01 - MO Center= 2.9D-17, -2.2D-16, 1.7D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.069638 1 N py 5 -0.806942 1 N py - 9 -0.223282 1 N pz 6 0.168445 1 N pz - 7 0.158630 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.520195D-01 - MO Center= 2.2D-16, 2.5D-16, 2.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.025151 1 N s 2 -1.248910 1 N s - 10 -0.336808 1 N dxx 13 -0.336808 1 N dyy - 15 -0.336808 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.653433D+00 - MO Center= 1.8D-17, -5.3D-17, 9.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.233816 1 N dxy 12 -0.952894 1 N dxz - 14 0.726341 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.653433D+00 - MO Center= 8.4D-17, 5.1D-17, 8.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.990016 1 N dzz 10 -0.545425 1 N dxx - 13 -0.444591 1 N dyy 14 -0.172822 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.653433D+00 - MO Center= -8.8D-18, -1.3D-16, 1.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.525099 1 N dyz 11 -0.697399 1 N dxy - 12 0.263429 1 N dxz 13 -0.195395 1 N dyy - - Vector 13 Occ=0.000000D+00 E= 1.653433D+00 - MO Center= -3.4D-16, -7.1D-18, -7.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.373468 1 N dxz 11 0.989814 1 N dxy - 13 -0.173862 1 N dyy 10 0.162549 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.653433D+00 - MO Center= -6.3D-17, 2.9D-17, 2.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 -0.856263 1 N dyy 10 0.807570 1 N dxx - 12 -0.357041 1 N dxz 14 -0.310379 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 3.090082D+00 - MO Center= -1.8D-17, -2.9D-17, -2.2D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.615814 1 N s 10 -1.261247 1 N dxx - 13 -1.261247 1 N dyy 15 -1.261247 1 N dzz - 2 1.224636 1 N s 1 -0.431676 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.564382D+01 - MO Center= 4.7D-18, -1.4D-18, -4.3D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.004180 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.131504D-01 - MO Center= -2.4D-18, 7.6D-17, -1.4D-17, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.565769 1 N s 2 0.517242 1 N s - 1 -0.237904 1 N s - - Vector 3 Occ=0.000000D+00 E= 6.320450D-02 - MO Center= -6.2D-18, -3.2D-17, -2.6D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.663829 1 N px 4 0.476552 1 N px - - Vector 4 Occ=0.000000D+00 E= 6.320450D-02 - MO Center= -9.4D-18, -9.5D-17, 1.7D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.634655 1 N py 5 0.455608 1 N py - 9 -0.213297 1 N pz 6 -0.153122 1 N pz - - Vector 5 Occ=0.000000D+00 E= 6.320450D-02 - MO Center= -7.6D-17, 4.0D-17, -3.9D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.628654 1 N pz 6 0.451300 1 N pz - 8 0.214516 1 N py 5 0.153997 1 N py - - Vector 6 Occ=0.000000D+00 E= 7.069637D-01 - MO Center= 1.3D-15, 1.6D-15, 3.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.029348 1 N s 2 -1.257079 1 N s - 10 -0.367355 1 N dxx 13 -0.367355 1 N dyy - 15 -0.367355 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.352492D-01 - MO Center= -6.5D-16, 1.7D-16, 2.6D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.954683 1 N px 7 -0.854667 1 N px - 6 -0.349603 1 N pz 9 0.312978 1 N pz - 5 -0.248848 1 N py 8 0.222778 1 N py - - Vector 8 Occ=0.000000D+00 E= 7.352492D-01 - MO Center= -5.1D-16, -4.5D-16, -1.1D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.887550 1 N pz 9 -0.794568 1 N pz - 4 0.419627 1 N px 7 -0.375665 1 N px - 5 0.362953 1 N py 8 -0.324929 1 N py - - Vector 9 Occ=0.000000D+00 E= 7.352492D-01 - MO Center= -1.2D-16, -1.3D-15, 5.7D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.949688 1 N py 8 -0.850195 1 N py - 6 -0.430812 1 N pz 9 0.385679 1 N pz - - Vector 10 Occ=0.000000D+00 E= 1.802156D+00 - MO Center= 6.2D-16, -4.2D-17, -3.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.311101 1 N dxz 11 0.964703 1 N dxy - 14 -0.571693 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.802156D+00 - MO Center= -5.4D-17, 4.1D-17, -3.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.102177 1 N dxy 12 -1.045086 1 N dxz - 13 0.380617 1 N dyy 15 -0.377519 1 N dzz - 14 -0.343805 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.802156D+00 - MO Center= -9.9D-18, 7.5D-17, 8.2D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.366038 1 N dyz 11 0.584353 1 N dxy - 10 -0.507063 1 N dxx 15 0.276685 1 N dzz - 13 0.230377 1 N dyy - - Vector 13 Occ=0.000000D+00 E= 1.802156D+00 - MO Center= 1.0D-17, 1.4D-16, -2.2D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.889323 1 N dyy 11 -0.716064 1 N dxy - 10 -0.475349 1 N dxx 15 -0.413974 1 N dzz - 12 0.262028 1 N dxz 14 -0.205277 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.802156D+00 - MO Center= -8.2D-18, 2.7D-17, 8.7D-19, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.804217 1 N dyz 15 -0.778549 1 N dzz - 10 0.718409 1 N dxx 12 0.318058 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 3.163011D+00 - MO Center= 3.1D-18, 1.3D-17, -5.1D-18, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.573529 1 N s 2 1.261553 1 N s - 10 -1.252717 1 N dxx 13 -1.252717 1 N dyy - 15 -1.252717 1 N dzz 1 -0.432832 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 7 8 9 6 11 - overlap 1.000 0.998 0.838 0.876 0.905 0.925 0.901 0.921 0.997 0.667 - - - alpha 11 12 13 14 15 - beta 14 11 10 13 15 - overlap 0.829 0.589 0.878 0.781 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7546 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PW91 LDA Correlation (JP Perdew, Y Wang, Phys.Rev.B 45, 13244 (1992) doi:10.1103/PhysRevB.45.13244) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 24.3 - Time prior to 1st pass: 24.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.7609244114 -5.48D+01 2.33D-02 1.25D-01 24.4 - 2.45D-03 6.15D-03 - d= 0,ls=0.0,diis 2 -54.8114626988 -5.05D-02 1.45D-03 2.41D-03 24.5 - 5.05D-03 9.31D-03 - d= 0,ls=0.0,diis 3 -54.8142549233 -2.79D-03 1.69D-03 2.89D-04 24.6 - 2.86D-03 8.74D-04 - d= 0,ls=0.0,diis 4 -54.8147980718 -5.43D-04 1.89D-04 6.32D-06 24.7 - 2.74D-04 4.55D-06 - d= 0,ls=0.0,diis 5 -54.8148026170 -4.55D-06 1.77D-05 6.39D-08 24.8 - 4.50D-06 4.20D-09 - d= 0,ls=0.0,diis 6 -54.8148026393 -2.23D-08 1.49D-06 3.28D-10 24.9 - 5.38D-07 4.38D-11 - - - Total DFT energy = -54.814802639282 - One electron energy = -74.050929323651 - Coulomb energy = 26.262829847268 - Exchange-Corr. energy = -7.026703162898 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999467050 - - Total iterative time = 0.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.573216D+01 - MO Center= 5.3D-18, -3.1D-18, -1.0D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001469 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.195912D+00 - MO Center= 1.0D-17, 3.4D-17, 2.4D-17, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.616408 1 N s 3 0.449813 1 N s - 1 -0.251556 1 N s - - Vector 3 Occ=1.000000D+00 E=-6.056845D-01 - MO Center= -3.8D-17, 6.1D-17, -6.7D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.777062 1 N px 7 0.320611 1 N px - - Vector 4 Occ=1.000000D+00 E=-6.056845D-01 - MO Center= -1.4D-17, -2.1D-17, 1.5D-16, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.707304 1 N pz 5 0.322079 1 N py - 9 0.291830 1 N pz 4 -0.170219 1 N px - - Vector 5 Occ=1.000000D+00 E=-6.056845D-01 - MO Center= -8.2D-17, -9.9D-17, -6.6D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.722707 1 N py 6 -0.332406 1 N pz - 8 0.298185 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.660444D-01 - MO Center= -2.4D-17, -2.1D-17, -5.3D-18, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.865744 1 N px 8 0.684057 1 N py - 4 -0.653147 1 N px 5 -0.516076 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.660444D-01 - MO Center= -1.2D-17, 2.6D-17, -6.1D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.866690 1 N py 7 -0.683641 1 N px - 5 -0.653861 1 N py 4 0.515762 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.660444D-01 - MO Center= -5.7D-17, -4.4D-17, 1.8D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.103105 1 N pz 6 -0.832221 1 N pz - - Vector 9 Occ=0.000000D+00 E= 6.523214D-01 - MO Center= 1.1D-16, -1.5D-17, -2.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.025163 1 N s 2 -1.248904 1 N s - 10 -0.336820 1 N dxx 13 -0.336820 1 N dyy - 15 -0.336820 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.653814D+00 - MO Center= -1.7D-16, 1.0D-16, -7.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.355152 1 N dxy 12 -1.074160 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.653814D+00 - MO Center= 3.0D-17, 1.5D-16, -9.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.627957 1 N dyz 12 0.487028 1 N dxz - 11 0.266711 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.653814D+00 - MO Center= -6.7D-17, -4.6D-17, 8.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.264516 1 N dxz 11 1.041609 1 N dxy - 14 -0.537360 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.653814D+00 - MO Center= -1.5D-17, 2.2D-17, -4.2D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.972339 1 N dxx 13 -0.677402 1 N dyy - 15 -0.294937 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.653814D+00 - MO Center= 2.2D-17, -1.6D-16, 1.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.945957 1 N dzz 13 -0.729935 1 N dyy - 14 0.224494 1 N dyz 10 -0.216023 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 3.090411D+00 - MO Center= 1.4D-17, 1.4D-17, 9.6D-18, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.615791 1 N s 10 -1.261244 1 N dxx - 13 -1.261244 1 N dyy 15 -1.261244 1 N dzz - 2 1.224642 1 N s 1 -0.431674 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.564352D+01 - MO Center= 4.3D-18, -2.1D-18, -5.2D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.004179 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.131972D-01 - MO Center= 4.3D-17, 3.8D-17, 2.8D-17, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.566108 1 N s 2 0.516915 1 N s - 1 -0.237876 1 N s - - Vector 3 Occ=0.000000D+00 E= 6.298664D-02 - MO Center= 4.4D-17, -6.2D-18, 6.6D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.571127 1 N pz 6 0.409593 1 N pz - 8 -0.344161 1 N py 5 -0.246821 1 N py - - Vector 4 Occ=0.000000D+00 E= 6.298664D-02 - MO Center= 5.9D-18, -3.7D-17, -3.5D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.499221 1 N py 5 0.358024 1 N py - 9 0.335735 1 N pz 7 0.295378 1 N px - 6 0.240778 1 N pz 4 0.211835 1 N px - - Vector 5 Occ=0.000000D+00 E= 6.298664D-02 - MO Center= -5.1D-18, 1.3D-17, -5.1D-19, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.597817 1 N px 4 0.428734 1 N px - 8 -0.285516 1 N py 5 -0.204763 1 N py - - Vector 6 Occ=0.000000D+00 E= 7.066594D-01 - MO Center= -1.3D-15, -9.2D-16, -1.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.029312 1 N s 2 -1.257121 1 N s - 10 -0.367420 1 N dxx 13 -0.367420 1 N dyy - 15 -0.367420 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.352238D-01 - MO Center= 2.3D-16, 1.0D-17, -1.3D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.915138 1 N px 7 -0.818996 1 N px - 6 -0.497828 1 N pz 9 0.445528 1 N pz - - Vector 8 Occ=0.000000D+00 E= 7.352238D-01 - MO Center= -4.6D-17, 3.4D-16, -7.6D-17, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.012005 1 N py 8 -0.905687 1 N py - 4 -0.206346 1 N px 7 0.184668 1 N px - 6 -0.170631 1 N pz 9 0.152705 1 N pz - - Vector 9 Occ=0.000000D+00 E= 7.352238D-01 - MO Center= 1.1D-15, 5.6D-16, 2.1D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.904931 1 N pz 9 -0.809862 1 N pz - 4 0.464535 1 N px 7 -0.415732 1 N px - 5 0.247295 1 N py 8 -0.221315 1 N py - - Vector 10 Occ=0.000000D+00 E= 1.801952D+00 - MO Center= -3.1D-16, 6.2D-17, -3.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.684920 1 N dxz 11 -0.324319 1 N dxy - 14 0.232174 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.801952D+00 - MO Center= -2.3D-17, -4.7D-17, -1.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.689793 1 N dxy 12 0.340421 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.801952D+00 - MO Center= 4.3D-17, -3.2D-17, 1.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.654693 1 N dyz 10 -0.249088 1 N dxx - 12 -0.206587 1 N dxz 11 0.163688 1 N dxy - 13 0.164499 1 N dyy - - Vector 13 Occ=0.000000D+00 E= 1.801952D+00 - MO Center= -3.6D-17, -5.5D-17, 2.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.959784 1 N dxx 13 -0.581452 1 N dyy - 14 0.440977 1 N dyz 15 -0.378332 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.801952D+00 - MO Center= -1.9D-18, 2.2D-17, -1.5D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.918977 1 N dzz 13 -0.795499 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 3.162953D+00 - MO Center= 4.2D-18, 6.1D-18, -4.0D-18, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.573453 1 N s 2 1.261645 1 N s - 10 -1.252698 1 N dxx 13 -1.252698 1 N dyy - 15 -1.252698 1 N dzz 1 -0.432847 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 7 8 9 6 10 - overlap 1.000 0.998 0.755 0.617 0.776 0.689 0.836 0.797 0.997 0.742 - - - alpha 11 12 13 14 15 - beta 12 11 13 14 15 - overlap 0.879 0.745 0.954 0.985 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7547 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B97 Correlation (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 24.9 - Time prior to 1st pass: 24.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5760045914 -5.46D+01 2.31D-02 1.23D-01 25.1 - 2.30D-03 4.58D-03 - d= 0,ls=0.0,diis 2 -54.6267960238 -5.08D-02 1.58D-03 2.46D-03 25.2 - 5.46D-03 9.96D-03 - d= 0,ls=0.0,diis 3 -54.6298850428 -3.09D-03 1.78D-03 3.34D-04 25.4 - 2.91D-03 7.96D-04 - d= 0,ls=0.0,diis 4 -54.6304269751 -5.42D-04 1.55D-04 5.20D-06 25.5 - 1.87D-04 2.08D-06 - d= 0,ls=0.0,diis 5 -54.6304296213 -2.65D-06 1.54D-05 5.11D-08 25.7 - 3.18D-06 4.31D-09 - d= 0,ls=0.0,diis 6 -54.6304296388 -1.75D-08 1.37D-06 2.72D-10 25.8 - 8.88D-08 1.15D-11 - - - Total DFT energy = -54.630429638837 - One electron energy = -74.035570981430 - Coulomb energy = 26.244539913600 - Exchange-Corr. energy = -6.839398571007 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999470922 - - Total iterative time = 0.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.569887D+01 - MO Center= 1.7D-17, -8.7D-14, -9.5D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001298 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.183972D+00 - MO Center= 2.5D-16, -7.7D-11, 4.4D-16, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.615603 1 N s 3 0.447565 1 N s - 1 -0.251377 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.936342D-01 - MO Center= 6.1D-17, -1.3D-11, -4.3D-16, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.786734 1 N pz 9 0.323233 1 N pz - - Vector 4 Occ=1.000000D+00 E=-5.936342D-01 - MO Center= 1.4D-17, -1.3D-11, 6.3D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.786734 1 N px 7 0.323233 1 N px - - Vector 5 Occ=1.000000D+00 E=-5.936342D-01 - MO Center= -1.1D-16, 7.8D-11, 4.6D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.796403 1 N py 8 0.327205 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.823671D-01 - MO Center= -1.7D-16, 1.6D-12, -6.4D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.058138 1 N px 4 -0.797339 1 N px - 9 0.316479 1 N pz 6 -0.238477 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.823671D-01 - MO Center= -6.1D-16, 1.6D-12, 1.9D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.058138 1 N pz 6 -0.797339 1 N pz - 7 -0.316479 1 N px 4 0.238477 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.823671D-01 - MO Center= 2.3D-15, -4.3D-10, 3.4D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.104452 1 N py 5 -0.832238 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.680794D-01 - MO Center= -1.5D-15, 4.2D-10, -2.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.024780 1 N s 2 -1.249104 1 N s - 10 -0.336405 1 N dxx 13 -0.336405 1 N dyy - 15 -0.336405 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.663415D+00 - MO Center= -1.1D-14, 2.4D-17, -1.2D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.725001 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.663415D+00 - MO Center= -3.1D-16, 9.9D-18, -3.7D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.862131 1 N dxx 15 -0.862871 1 N dzz - 12 0.156098 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.663415D+00 - MO Center= 1.1D-14, 1.2D-11, -3.7D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.642520 1 N dyz 11 -0.549657 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.663415D+00 - MO Center= -6.7D-16, 1.2D-11, 1.3D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.642521 1 N dxy 14 0.549655 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.663415D+00 - MO Center= 1.3D-15, 1.5D-11, 6.2D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.999999 1 N dyy 10 -0.500619 1 N dxx - 15 -0.499380 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 3.103804D+00 - MO Center= 1.0D-17, -2.5D-12, 1.6D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.616896 1 N s 10 -1.261344 1 N dxx - 13 -1.261344 1 N dyy 15 -1.261344 1 N dzz - 2 1.224843 1 N s 1 -0.432161 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.561313D+01 - MO Center= 3.2D-18, -7.4D-14, -5.6D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.003783 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.978853D-01 - MO Center= -5.5D-16, 1.1D-10, -6.0D-16, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.590212 1 N s 2 0.505816 1 N s - 1 -0.238719 1 N s - - Vector 3 Occ=0.000000D+00 E= 7.149507D-02 - MO Center= -1.3D-15, -1.6D-10, -1.4D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.672398 1 N py 5 0.478212 1 N py - - Vector 4 Occ=0.000000D+00 E= 7.149507D-02 - MO Center= 2.6D-15, -2.3D-12, 7.0D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.650183 1 N px 4 0.462413 1 N px - 9 0.171410 1 N pz - - Vector 5 Occ=0.000000D+00 E= 7.149507D-02 - MO Center= -3.7D-16, -2.3D-12, 1.4D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.650183 1 N pz 6 0.462413 1 N pz - 7 -0.171410 1 N px - - Vector 6 Occ=0.000000D+00 E= 7.033918D-01 - MO Center= -4.5D-16, 1.9D-10, -7.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.020970 1 N s 2 -1.264312 1 N s - 10 -0.365632 1 N dxx 13 -0.365632 1 N dyy - 15 -0.365632 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.480859D-01 - MO Center= -7.0D-16, -1.4D-10, 7.0D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.047946 1 N py 8 -0.935286 1 N py - - Vector 8 Occ=0.000000D+00 E= 7.480859D-01 - MO Center= 9.5D-16, 1.8D-13, -7.7D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.809459 1 N px 7 -0.722437 1 N px - 6 -0.665558 1 N pz 9 0.594006 1 N pz - - Vector 9 Occ=0.000000D+00 E= 7.480859D-01 - MO Center= -3.8D-17, 1.8D-13, -5.4D-17, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.809459 1 N pz 9 -0.722437 1 N pz - 4 0.665558 1 N px 7 -0.594006 1 N px - - Vector 10 Occ=0.000000D+00 E= 1.818850D+00 - MO Center= 3.1D-16, 2.8D-12, 6.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.000000 1 N dyy 10 -0.499990 1 N dxx - 15 -0.500010 1 N dzz - - Vector 11 Occ=0.000000D+00 E= 1.818850D+00 - MO Center= -1.0D-15, 2.1D-12, 7.8D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.728112 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.818850D+00 - MO Center= 4.5D-16, 2.1D-12, -4.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.728112 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.818850D+00 - MO Center= -6.5D-16, 3.5D-19, -5.9D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.706762 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.818850D+00 - MO Center= 7.4D-17, 4.6D-20, -2.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.853387 1 N dxx 15 -0.853375 1 N dzz - 12 -0.294895 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 3.172750D+00 - MO Center= 3.7D-18, -5.8D-13, -7.0D-18, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.575337 1 N s 2 1.258969 1 N s - 10 -1.253225 1 N dxx 13 -1.253225 1 N dyy - 15 -1.253225 1 N dzz 1 -0.433020 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 9 8 7 6 13 - overlap 1.000 0.997 0.865 0.865 0.944 0.784 0.784 0.944 0.997 0.966 - - - alpha 11 12 13 14 15 - beta 14 12 11 10 15 - overlap 0.966 0.925 0.925 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7562 (Exact = 3.7500) - - - Task times cpu: 0.9s wall: 0.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B97-1 Correlation (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 25.8 - Time prior to 1st pass: 25.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5540442201 -5.46D+01 2.32D-02 1.23D-01 26.0 - 2.43D-03 4.44D-03 - d= 0,ls=0.0,diis 2 -54.6052185780 -5.12D-02 1.61D-03 2.48D-03 26.1 - 5.55D-03 1.01D-02 - d= 0,ls=0.0,diis 3 -54.6083713767 -3.15D-03 1.79D-03 3.42D-04 26.3 - 2.90D-03 7.74D-04 - d= 0,ls=0.0,diis 4 -54.6089088240 -5.37D-04 1.48D-04 4.93D-06 26.4 - 1.68D-04 1.69D-06 - d= 0,ls=0.0,diis 5 -54.6089111410 -2.32D-06 1.48D-05 4.85D-08 26.6 - 3.39D-06 4.81D-09 - d= 0,ls=0.0,diis 6 -54.6089111575 -1.65D-08 1.37D-06 2.72D-10 26.7 - 4.29D-08 9.52D-12 - - - Total DFT energy = -54.608911157514 - One electron energy = -74.035599663615 - Coulomb energy = 26.244665207779 - Exchange-Corr. energy = -6.817976701679 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999472710 - - Total iterative time = 0.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.569503D+01 - MO Center= 3.4D-17, 7.3D-19, -1.9D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001270 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.183229D+00 - MO Center= -3.6D-17, 1.4D-16, 5.6D-16, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.615648 1 N s 3 0.446991 1 N s - 1 -0.251362 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.928936D-01 - MO Center= -1.0D-16, 3.3D-16, 2.7D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.578932 1 N px 5 -0.541976 1 N py - 7 0.237359 1 N px 8 -0.222207 1 N py - - Vector 4 Occ=1.000000D+00 E=-5.928936D-01 - MO Center= -1.5D-16, -1.8D-16, 5.4D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.570336 1 N py 4 0.501800 1 N px - 6 0.240415 1 N pz 8 0.233834 1 N py - 7 0.205735 1 N px - - Vector 5 Occ=1.000000D+00 E=-5.928936D-01 - MO Center= 2.7D-16, 9.9D-17, -6.6D-16, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.755712 1 N pz 9 0.309837 1 N pz - 4 -0.218908 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.841860D-01 - MO Center= 1.6D-15, 1.8D-15, 2.1D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.810851 1 N py 7 0.748227 1 N px - 5 -0.610638 1 N py 4 -0.563477 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.841860D-01 - MO Center= 6.7D-16, -6.4D-16, -1.2D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.809113 1 N px 8 -0.736726 1 N py - 4 -0.609329 1 N px 5 0.554816 1 N py - 9 -0.150759 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.841860D-01 - MO Center= 1.7D-16, -3.2D-16, 2.6D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.092975 1 N pz 6 -0.823101 1 N pz - - Vector 9 Occ=0.000000D+00 E= 6.697704D-01 - MO Center= -2.4D-15, -5.9D-16, -2.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.024639 1 N s 2 -1.249163 1 N s - 10 -0.336233 1 N dxx 13 -0.336233 1 N dyy - 15 -0.336233 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.663887D+00 - MO Center= -1.2D-16, 6.5D-17, -1.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -1.045207 1 N dyz 12 1.023737 1 N dxz - 11 -0.925473 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.663887D+00 - MO Center= -2.6D-16, -1.8D-16, 2.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.340967 1 N dxy 14 -1.090414 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.663887D+00 - MO Center= -2.2D-16, -1.9D-16, -3.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.388384 1 N dxz 14 0.846829 1 N dyz - 11 0.584752 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.663887D+00 - MO Center= -9.4D-17, -1.9D-18, -1.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.969062 1 N dzz 10 -0.695396 1 N dxx - 13 -0.273666 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.663887D+00 - MO Center= 1.2D-16, -4.7D-17, 2.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.959872 1 N dyy 10 -0.715466 1 N dxx - 15 -0.244406 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 3.104895D+00 - MO Center= -1.2D-17, -3.3D-18, -1.4D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.617231 1 N s 10 -1.261388 1 N dxx - 13 -1.261388 1 N dyy 15 -1.261388 1 N dzz - 2 1.224762 1 N s 1 -0.432234 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.560972D+01 - MO Center= 6.9D-18, -2.3D-18, -1.3D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.003702 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.971142D-01 - MO Center= -4.0D-16, -4.4D-16, -5.5D-16, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.594550 1 N s 2 0.503911 1 N s - 1 -0.238901 1 N s - - Vector 3 Occ=0.000000D+00 E= 7.136511D-02 - MO Center= 8.5D-16, 1.2D-16, 6.2D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.664178 1 N px 4 0.473237 1 N px - - Vector 4 Occ=0.000000D+00 E= 7.136511D-02 - MO Center= -1.1D-16, 5.7D-16, 7.3D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.518468 1 N pz 8 0.416056 1 N py - 6 0.369416 1 N pz 5 0.296447 1 N py - - Vector 5 Occ=0.000000D+00 E= 7.136511D-02 - MO Center= -2.1D-17, 3.5D-17, 3.1D-18, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.521015 1 N py 9 -0.423364 1 N pz - 5 0.371231 1 N py 6 -0.301653 1 N pz - - Vector 6 Occ=0.000000D+00 E= 7.013328D-01 - MO Center= -6.0D-16, -1.5D-16, -2.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.018998 1 N s 2 -1.265946 1 N s - 10 -0.364935 1 N dxx 13 -0.364935 1 N dyy - 15 -0.364935 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.489048D-01 - MO Center= -4.3D-17, -3.7D-17, 5.3D-19, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.863235 1 N py 8 -0.770898 1 N py - 4 0.581504 1 N px 7 -0.519302 1 N px - - Vector 8 Occ=0.000000D+00 E= 7.489048D-01 - MO Center= 6.3D-17, -4.6D-17, -1.8D-17, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.852959 1 N px 7 -0.761721 1 N px - 5 -0.593281 1 N py 8 0.529820 1 N py - - Vector 9 Occ=0.000000D+00 E= 7.489048D-01 - MO Center= 3.3D-16, 4.3D-17, 1.8D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.032069 1 N pz 9 -0.921673 1 N pz - 4 0.178857 1 N px 7 -0.159726 1 N px - - Vector 10 Occ=0.000000D+00 E= 1.819962D+00 - MO Center= -1.0D-17, -1.6D-16, -2.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.720260 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.819962D+00 - MO Center= -1.5D-16, 4.6D-18, -4.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.691041 1 N dxy 12 -0.280161 1 N dxz - 14 0.159985 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.819962D+00 - MO Center= 1.1D-16, 2.6D-17, 1.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.696482 1 N dxz 11 0.297508 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.819962D+00 - MO Center= -8.1D-17, 2.9D-17, 2.8D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.881723 1 N dxx 13 -0.843579 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.819962D+00 - MO Center= -9.4D-17, -1.2D-16, -1.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.992117 1 N dzz 13 -0.527058 1 N dyy - 10 -0.465059 1 N dxx 11 -0.152328 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 3.171987D+00 - MO Center= 1.2D-17, 6.8D-18, 4.8D-18, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.576234 1 N s 2 1.258094 1 N s - 10 -1.253426 1 N dxx 13 -1.253426 1 N dyy - 15 -1.253426 1 N dzz 1 -0.433044 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 3 5 7 8 9 6 11 - overlap 1.000 0.997 0.607 0.696 0.669 0.921 0.936 0.929 0.997 0.673 - - - alpha 11 12 13 14 15 - beta 11 12 14 13 15 - overlap 0.686 0.808 0.948 0.951 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7565 (Exact = 3.7500) - - - Task times cpu: 0.9s wall: 0.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 LYP Correlation (C Lee, W Yang, RG Parr, Phys.Rev.B 37, 785 (1988) doi:10.1103/PhysRevB.37.785) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 26.7 - Time prior to 1st pass: 26.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5306140600 -5.45D+01 2.26D-02 1.16D-01 26.9 - 2.27D-03 4.36D-03 - d= 0,ls=0.0,diis 2 -54.5774123011 -4.68D-02 1.37D-03 2.26D-03 27.0 - 5.00D-03 8.67D-03 - d= 0,ls=0.0,diis 3 -54.5800060971 -2.59D-03 1.56D-03 2.54D-04 27.1 - 2.66D-03 7.23D-04 - d= 0,ls=0.0,diis 4 -54.5804638662 -4.58D-04 1.60D-04 4.96D-06 27.2 - 2.24D-04 3.09D-06 - d= 0,ls=0.0,diis 5 -54.5804670766 -3.21D-06 1.67D-05 5.65D-08 27.3 - 3.36D-06 3.46D-09 - d= 0,ls=0.0,diis 6 -54.5804670959 -1.92D-08 1.25D-06 2.21D-10 27.4 - 2.97D-07 1.95D-11 - - - Total DFT energy = -54.580467095851 - One electron energy = -74.005759429177 - Coulomb energy = 26.206968754951 - Exchange-Corr. energy = -6.781676421625 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999448110 - - Total iterative time = 0.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.569380D+01 - MO Center= -3.0D-17, -5.6D-13, 1.1D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001303 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.172282D+00 - MO Center= 2.2D-16, -4.9D-10, 7.4D-17, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.613338 1 N s 3 0.454968 1 N s - 1 -0.251703 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.831900D-01 - MO Center= 2.9D-16, -8.1D-11, 3.4D-17, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.775558 1 N px 7 0.327373 1 N px - 6 0.156862 1 N pz - - Vector 4 Occ=1.000000D+00 E=-5.831900D-01 - MO Center= 1.1D-16, -8.1D-11, -2.3D-16, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.775558 1 N pz 9 0.327373 1 N pz - 4 -0.156862 1 N px - - Vector 5 Occ=1.000000D+00 E=-5.831900D-01 - MO Center= -5.1D-16, 5.1D-10, 2.4D-16, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.791262 1 N py 8 0.334002 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.806451D-01 - MO Center= -2.4D-15, 9.3D-12, -3.1D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.095300 1 N px 4 -0.831724 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.806451D-01 - MO Center= -3.1D-17, 9.3D-12, -6.3D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.095300 1 N pz 6 -0.831724 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.806451D-01 - MO Center= 2.6D-15, -1.6D-09, 5.4D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.102416 1 N py 5 -0.837127 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.677693D-01 - MO Center= -2.0D-16, 1.5D-09, -2.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.026297 1 N s 2 -1.248723 1 N s - 10 -0.338618 1 N dxx 13 -0.338618 1 N dyy - 15 -0.338618 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.676190D+00 - MO Center= -5.6D-15, 1.1D-18, -6.7D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.658191 1 N dxz 10 0.250196 1 N dxx - 15 -0.250207 1 N dzz - - Vector 11 Occ=0.000000D+00 E= 1.676190D+00 - MO Center= 2.0D-15, 3.5D-19, 3.9D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.829069 1 N dxx 15 -0.829122 1 N dzz - 12 -0.500402 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.676190D+00 - MO Center= 4.1D-15, 7.2D-11, 5.1D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.439720 1 N dxy 14 0.962915 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.676190D+00 - MO Center= 7.9D-15, 7.2D-11, -1.5D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.439720 1 N dyz 11 -0.962915 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.676190D+00 - MO Center= -8.5D-15, 9.6D-11, 1.7D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.000000 1 N dyy 10 -0.500047 1 N dxx - 15 -0.499953 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 3.110727D+00 - MO Center= 5.5D-17, -3.0D-11, 5.7D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.612925 1 N s 10 -1.260772 1 N dxx - 13 -1.260772 1 N dyy 15 -1.260772 1 N dzz - 2 1.226368 1 N s 1 -0.431964 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.560698D+01 - MO Center= 5.4D-18, -4.3D-13, -3.0D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.003768 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.975617D-01 - MO Center= 3.8D-17, 6.8D-10, 2.1D-17, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.570283 1 N s 2 0.519170 1 N s - 1 -0.239296 1 N s - - Vector 3 Occ=0.000000D+00 E= 7.612543D-02 - MO Center= 2.5D-16, -9.8D-10, -9.7D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.670373 1 N py 5 0.480478 1 N py - - Vector 4 Occ=0.000000D+00 E= 7.612543D-02 - MO Center= 1.6D-16, -2.2D-11, 9.3D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.660347 1 N pz 6 0.473292 1 N pz - - Vector 5 Occ=0.000000D+00 E= 7.612543D-02 - MO Center= -3.1D-16, -2.2D-11, -5.8D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.660347 1 N px 4 0.473292 1 N px - - Vector 6 Occ=0.000000D+00 E= 7.170554D-01 - MO Center= 7.4D-16, 8.2D-11, -2.8D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.028483 1 N s 2 -1.257810 1 N s - 10 -0.366932 1 N dxx 13 -0.366932 1 N dyy - 15 -0.366932 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.418039D-01 - MO Center= -2.1D-15, 1.9D-10, -1.2D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.046909 1 N py 8 -0.936738 1 N py - - Vector 8 Occ=0.000000D+00 E= 7.418039D-01 - MO Center= 1.8D-15, -8.9D-13, 2.7D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.039170 1 N px 7 -0.929813 1 N px - - Vector 9 Occ=0.000000D+00 E= 7.418039D-01 - MO Center= -4.6D-16, -8.9D-13, 3.7D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.039170 1 N pz 9 -0.929813 1 N pz - - Vector 10 Occ=0.000000D+00 E= 1.821389D+00 - MO Center= -3.8D-16, 3.0D-11, 6.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.000000 1 N dyy 10 -0.499990 1 N dxx - 15 -0.500010 1 N dzz - - Vector 11 Occ=0.000000D+00 E= 1.821389D+00 - MO Center= -2.1D-16, 2.2D-11, 8.2D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.721420 1 N dxy 14 0.191608 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.821389D+00 - MO Center= 1.1D-15, 2.2D-11, -5.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.721420 1 N dyz 11 -0.191608 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.821389D+00 - MO Center= -1.2D-15, 5.7D-20, -2.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.707713 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.821389D+00 - MO Center= -4.2D-19, 5.2D-21, -1.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.853863 1 N dxx 15 -0.853850 1 N dzz - 12 0.289338 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 3.170698D+00 - MO Center= 1.2D-17, 6.8D-12, 8.0D-18, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.573020 1 N s 2 1.260046 1 N s - 10 -1.252850 1 N dxx 13 -1.252850 1 N dyy - 15 -1.252850 1 N dzz 1 -0.432975 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 8 9 7 6 13 - overlap 1.000 0.998 0.882 0.882 0.947 0.947 0.947 0.947 0.998 0.896 - - - alpha 11 12 13 14 15 - beta 14 11 12 10 15 - overlap 0.896 0.888 0.888 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7543 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew81 Correlation (JP Perdew, A Zunger, Phys.Rev. B 23, 5048 (1981) doi:10.1103/PhysRevB.23.5048) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 27.4 - Time prior to 1st pass: 27.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.7561125669 -5.48D+01 2.31D-02 1.23D-01 27.5 - 2.50D-03 6.10D-03 - d= 0,ls=0.0,diis 2 -54.8058210170 -4.97D-02 1.44D-03 2.38D-03 27.6 - 5.00D-03 9.17D-03 - d= 0,ls=0.0,diis 3 -54.8085692058 -2.75D-03 1.68D-03 2.85D-04 27.7 - 2.86D-03 8.72D-04 - d= 0,ls=0.0,diis 4 -54.8091111921 -5.42D-04 1.92D-04 6.45D-06 27.8 - 2.80D-04 4.70D-06 - d= 0,ls=0.0,diis 5 -54.8091158901 -4.70D-06 1.81D-05 6.62D-08 27.9 - 4.60D-06 4.41D-09 - d= 0,ls=0.0,diis 6 -54.8091159132 -2.32D-08 1.48D-06 3.19D-10 28.0 - 5.47D-07 4.48D-11 - - - Total DFT energy = -54.809115913235 - One electron energy = -74.044122189673 - Coulomb energy = 26.254465710790 - Exchange-Corr. energy = -7.019459434352 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999463600 - - Total iterative time = 0.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.573312D+01 - MO Center= -1.4D-17, 2.2D-19, 1.0D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001499 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.193838D+00 - MO Center= 6.1D-17, 4.5D-17, -1.4D-17, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.615759 1 N s 3 0.450734 1 N s - 1 -0.251482 1 N s - - Vector 3 Occ=1.000000D+00 E=-6.036547D-01 - MO Center= -7.4D-17, 2.9D-17, -8.8D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.781109 1 N px 7 0.323623 1 N px - - Vector 4 Occ=1.000000D+00 E=-6.036547D-01 - MO Center= 5.7D-17, 4.7D-17, 1.1D-16, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.712195 1 N pz 5 -0.320869 1 N py - 9 0.295071 1 N pz - - Vector 5 Occ=1.000000D+00 E=-6.036547D-01 - MO Center= 1.6D-17, -1.5D-16, -7.2D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.724102 1 N py 6 0.327668 1 N pz - 8 0.300004 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.670682D-01 - MO Center= 6.7D-17, 5.3D-17, -3.6D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.935182 1 N px 4 -0.706367 1 N px - 8 0.527688 1 N py 5 -0.398577 1 N py - 9 -0.255765 1 N pz 6 0.193186 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.670682D-01 - MO Center= -2.4D-16, 4.6D-16, -1.2D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.916023 1 N py 5 -0.691895 1 N py - 7 -0.576304 1 N px 4 0.435297 1 N px - 9 -0.217287 1 N pz 6 0.164123 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.670682D-01 - MO Center= -3.7D-17, 4.8D-17, 3.3D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.051574 1 N pz 6 -0.794281 1 N pz - 8 0.317623 1 N py 5 -0.239909 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.532516D-01 - MO Center= 3.0D-16, -5.8D-16, 1.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.025205 1 N s 2 -1.249004 1 N s - 10 -0.337029 1 N dxx 13 -0.337029 1 N dyy - 15 -0.337029 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.655545D+00 - MO Center= -2.0D-16, -5.0D-17, 4.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.453988 1 N dxy 12 -0.937694 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.655545D+00 - MO Center= 1.2D-17, -1.5D-16, -9.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.728108 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.655545D+00 - MO Center= -2.8D-17, 9.5D-17, 1.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.439696 1 N dxz 11 0.921700 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.655545D+00 - MO Center= -9.3D-17, -2.0D-17, 9.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.971352 1 N dzz 10 -0.644879 1 N dxx - 13 -0.326473 1 N dyy 12 -0.190686 1 N dxz - 11 -0.176805 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.655545D+00 - MO Center= -1.9D-16, 1.8D-16, 5.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.941677 1 N dyy 10 -0.760189 1 N dxx - 15 -0.181488 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 3.091864D+00 - MO Center= 5.6D-19, 1.8D-18, 3.4D-18, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.615481 1 N s 10 -1.261189 1 N dxx - 13 -1.261189 1 N dyy 15 -1.261189 1 N dzz - 2 1.224865 1 N s 1 -0.431645 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.564641D+01 - MO Center= 4.5D-18, -2.2D-18, -4.8D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.004165 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.169237D-01 - MO Center= 1.2D-16, 2.3D-17, 1.1D-17, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.564603 1 N s 2 0.517945 1 N s - 1 -0.237938 1 N s - - Vector 3 Occ=0.000000D+00 E= 6.030228D-02 - MO Center= -5.9D-17, -8.1D-17, -1.8D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.639897 1 N py 5 0.462287 1 N py - 7 0.192691 1 N px - - Vector 4 Occ=0.000000D+00 E= 6.030228D-02 - MO Center= -8.9D-17, 9.0D-17, -1.3D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.631464 1 N px 4 0.456195 1 N px - 8 -0.190833 1 N py - - Vector 5 Occ=0.000000D+00 E= 6.030228D-02 - MO Center= 2.7D-17, -2.6D-18, 7.3D-18, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.659657 1 N pz 6 0.476563 1 N pz - - Vector 6 Occ=0.000000D+00 E= 7.045142D-01 - MO Center= 1.2D-16, -1.7D-15, -1.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.029186 1 N s 2 -1.257172 1 N s - 10 -0.366969 1 N dxx 13 -0.366969 1 N dyy - 15 -0.366969 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.325686D-01 - MO Center= -5.1D-17, 1.0D-15, -3.0D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.998916 1 N py 8 -0.896128 1 N py - 6 -0.303389 1 N pz 9 0.272171 1 N pz - - Vector 8 Occ=0.000000D+00 E= 7.325686D-01 - MO Center= -8.1D-16, 5.6D-17, 2.8D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.978232 1 N px 7 -0.877573 1 N px - 6 -0.366511 1 N pz 9 0.328797 1 N pz - - Vector 9 Occ=0.000000D+00 E= 7.325686D-01 - MO Center= 7.5D-16, 6.2D-16, 1.9D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.931346 1 N pz 9 -0.835511 1 N pz - 4 0.364608 1 N px 7 -0.327090 1 N px - 5 0.305673 1 N py 8 -0.274219 1 N py - - Vector 10 Occ=0.000000D+00 E= 1.798480D+00 - MO Center= 4.8D-17, -1.3D-16, -6.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.564531 1 N dxy 14 -0.626922 1 N dyz - 13 0.210477 1 N dyy 15 -0.185556 1 N dzz - - Vector 11 Occ=0.000000D+00 E= 1.798480D+00 - MO Center= -3.2D-17, 2.5D-17, 2.5D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.015976 1 N dxz 13 0.661823 1 N dyy - 15 -0.611219 1 N dzz 11 -0.455583 1 N dxy - 14 -0.363207 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.798480D+00 - MO Center= -2.6D-17, -5.9D-17, -7.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.285313 1 N dxz 13 -0.570047 1 N dyy - 15 0.509938 1 N dzz 14 -0.389232 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.798480D+00 - MO Center= -1.6D-17, -1.1D-16, 5.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.520943 1 N dyz 11 0.568309 1 N dxy - 12 0.561282 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.798480D+00 - MO Center= -1.0D-16, -6.2D-18, 1.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.993902 1 N dxx 15 -0.573637 1 N dzz - 13 -0.420265 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 3.159602D+00 - MO Center= 1.5D-17, 4.9D-18, -7.3D-18, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.574156 1 N s 2 1.261172 1 N s - 10 -1.252830 1 N dxx 13 -1.252830 1 N dyy - 15 -1.252830 1 N dzz 1 -0.432848 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 8 7 9 6 10 - overlap 1.000 0.998 0.877 0.825 0.826 0.805 0.834 0.915 0.998 0.764 - - - alpha 11 12 13 14 15 - beta 13 12 14 14 15 - overlap 0.853 0.719 0.710 0.697 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7545 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew86 Correlation (JP Perdew, Phys.Rev. B 33, 8822 (1986) doi:10.1103/PhysRevB.33.8822) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 28.1 - Time prior to 1st pass: 28.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5365096639 -5.45D+01 2.16D-02 1.07D-01 28.2 - 2.15D-03 5.24D-03 - d= 0,ls=0.0,diis 2 -54.5805778849 -4.41D-02 1.50D-03 2.31D-03 28.3 - 4.63D-03 7.91D-03 - d= 0,ls=0.0,diis 3 -54.5830302450 -2.45D-03 1.62D-03 2.70D-04 28.4 - 2.66D-03 7.79D-04 - d= 0,ls=0.0,diis 4 -54.5835233488 -4.93D-04 1.95D-04 6.26D-06 28.5 - 3.02D-04 5.62D-06 - d= 0,ls=0.0,diis 5 -54.5835285502 -5.20D-06 1.78D-05 6.53D-08 28.6 - 5.83D-06 5.07D-09 - d= 0,ls=0.0,diis 6 -54.5835285733 -2.31D-08 1.54D-06 3.48D-10 28.7 - 5.55D-07 4.69D-11 - - - Total DFT energy = -54.583528573304 - One electron energy = -73.985392799495 - Coulomb energy = 26.183048487607 - Exchange-Corr. energy = -6.781184261415 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999440305 - - Total iterative time = 0.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.569054D+01 - MO Center= 1.3D-17, 1.4D-17, 1.6D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001424 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.185809D+00 - MO Center= -4.6D-16, -2.9D-16, -4.1D-16, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.609979 1 N s 3 0.453079 1 N s - 1 -0.250687 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.936633D-01 - MO Center= 1.1D-17, -1.3D-16, -1.7D-18, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.576286 1 N py 4 0.539238 1 N px - 8 -0.245436 1 N py 7 0.229657 1 N px - - Vector 4 Occ=1.000000D+00 E=-5.936633D-01 - MO Center= 1.3D-16, 2.0D-16, -2.7D-16, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.566204 1 N px 5 0.534813 1 N py - 7 0.241142 1 N px 8 0.227773 1 N py - - Vector 5 Occ=1.000000D+00 E=-5.936633D-01 - MO Center= 7.8D-17, 1.8D-17, 4.9D-16, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.778534 1 N pz 9 0.331571 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.789635D-01 - MO Center= -2.6D-15, -1.5D-15, -1.0D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.898916 1 N px 4 -0.684346 1 N px - 8 0.523996 1 N py 5 -0.398919 1 N py - 9 0.362195 1 N pz 6 -0.275739 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.789635D-01 - MO Center= 7.5D-17, -1.3D-16, -4.5D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.897346 1 N py 5 -0.683151 1 N py - 7 -0.605547 1 N px 4 0.461004 1 N px - 9 0.204669 1 N pz 6 -0.155815 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.789635D-01 - MO Center= 1.5D-16, 3.7D-16, -9.6D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.020163 1 N pz 6 -0.776651 1 N pz - 8 -0.366067 1 N py 5 0.278687 1 N py - 7 -0.197660 1 N px 4 0.150479 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.592348D-01 - MO Center= 2.3D-15, 1.2D-15, 2.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.024584 1 N s 2 -1.250208 1 N s - 10 -0.337532 1 N dxx 13 -0.337532 1 N dyy - 15 -0.337532 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.657771D+00 - MO Center= -1.7D-16, 2.8D-16, 4.2D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.502205 1 N dyz 11 0.557035 1 N dxy - 12 -0.512204 1 N dxz 13 -0.233678 1 N dyy - 15 0.158437 1 N dzz - - Vector 11 Occ=0.000000D+00 E= 1.657771D+00 - MO Center= -4.1D-17, -5.5D-17, 3.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.556764 1 N dxy 14 -0.696297 1 N dyz - 12 -0.294948 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.657771D+00 - MO Center= 2.3D-16, 8.0D-17, 2.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.251315 1 N dxz 15 0.666764 1 N dzz - 13 -0.431927 1 N dyy 10 -0.234837 1 N dxx - 11 0.231687 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.657771D+00 - MO Center= -4.3D-17, -1.7D-17, -2.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.977224 1 N dxz 15 -0.718029 1 N dzz - 10 0.617290 1 N dxx 11 0.358079 1 N dxy - 14 0.321388 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.657771D+00 - MO Center= 1.5D-16, -5.8D-17, -3.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.864495 1 N dyy 10 -0.747071 1 N dxx - 14 0.383789 1 N dyz 12 0.360411 1 N dxz - 11 0.290343 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 3.102737D+00 - MO Center= -1.5D-17, -2.1D-17, -2.1D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.615604 1 N s 10 -1.261041 1 N dxx - 13 -1.261041 1 N dyy 15 -1.261041 1 N dzz - 2 1.226528 1 N s 1 -0.432241 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.560104D+01 - MO Center= 2.2D-18, -3.9D-18, -4.3D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.004143 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.006884D-01 - MO Center= 5.5D-16, 4.7D-16, 4.5D-16, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.559799 1 N s 2 0.518792 1 N s - 1 -0.237656 1 N s - - Vector 3 Occ=0.000000D+00 E= 7.968657D-02 - MO Center= -6.2D-16, -4.4D-16, -2.2D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.527755 1 N px 4 0.383962 1 N px - 8 0.362444 1 N py 5 0.263691 1 N py - 9 0.185077 1 N pz - - Vector 4 Occ=0.000000D+00 E= 7.968657D-02 - MO Center= 2.4D-16, -2.4D-16, -1.7D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.393757 1 N px 9 -0.382194 1 N pz - 8 -0.378189 1 N py 4 0.286473 1 N px - 6 -0.278061 1 N pz 5 -0.275147 1 N py - - Vector 5 Occ=0.000000D+00 E= 7.968657D-02 - MO Center= -8.2D-17, 8.0D-17, -1.4D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.513633 1 N pz 8 -0.412009 1 N py - 6 0.373687 1 N pz 5 -0.299752 1 N py - - Vector 6 Occ=0.000000D+00 E= 7.252387D-01 - MO Center= 3.1D-15, -1.3D-16, 1.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.029225 1 N s 2 -1.257030 1 N s - 10 -0.366265 1 N dxx 13 -0.366265 1 N dyy - 15 -0.366265 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.563110D-01 - MO Center= -1.0D-15, -1.4D-15, -3.6D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.837528 1 N py 8 -0.753087 1 N py - 4 0.590197 1 N px 7 -0.530692 1 N px - 6 0.204945 1 N pz 9 -0.184282 1 N pz - - Vector 8 Occ=0.000000D+00 E= 7.563110D-01 - MO Center= -1.8D-15, 1.1D-15, 4.9D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.857122 1 N px 7 -0.770705 1 N px - 5 -0.542863 1 N py 8 0.488131 1 N py - 6 -0.249859 1 N pz 9 0.224668 1 N pz - - Vector 9 Occ=0.000000D+00 E= 7.563110D-01 - MO Center= -1.7D-16, 6.1D-16, -1.9D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.993658 1 N pz 9 -0.893475 1 N pz - 5 -0.309248 1 N py 8 0.278069 1 N py - - Vector 10 Occ=0.000000D+00 E= 1.813381D+00 - MO Center= -1.3D-16, -6.4D-17, -2.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.619517 1 N dxz 11 0.562047 1 N dxy - 14 0.167590 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.813381D+00 - MO Center= -2.3D-16, -8.0D-17, 2.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.188988 1 N dxy 14 -1.059721 1 N dyz - 10 0.333557 1 N dxx 12 -0.297636 1 N dxz - 15 -0.267938 1 N dzz - - Vector 12 Occ=0.000000D+00 E= 1.813381D+00 - MO Center= -2.5D-17, -1.0D-16, -8.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.115280 1 N dxy 14 1.046128 1 N dyz - 12 -0.518184 1 N dxz 15 0.324796 1 N dzz - 10 -0.300939 1 N dxx - - Vector 13 Occ=0.000000D+00 E= 1.813381D+00 - MO Center= -5.1D-17, 7.8D-17, -3.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.875460 1 N dxx 13 -0.693920 1 N dyy - 14 0.640074 1 N dyz 15 -0.181540 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.813381D+00 - MO Center= -8.2D-17, -1.8D-16, -8.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.885552 1 N dzz 13 -0.709432 1 N dyy - 14 -0.587219 1 N dyz 10 -0.176119 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 3.181093D+00 - MO Center= 1.5D-17, 1.6D-17, 5.1D-19, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.575820 1 N s 2 1.260967 1 N s - 10 -1.253030 1 N dxx 13 -1.253030 1 N dyy - 15 -1.253030 1 N dzz 1 -0.433062 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 7 8 9 6 12 - overlap 1.000 0.998 0.791 0.845 0.688 0.860 0.872 0.914 0.998 0.842 - - - alpha 11 12 13 14 15 - beta 11 10 14 13 15 - overlap 0.889 0.782 0.642 0.766 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7539 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew91 Correlation (JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, C. Fiolhais, Phys.Rev. B 46, 6671 (1992) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 28.8 - Time prior to 1st pass: 28.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5360219740 -5.45D+01 2.21D-02 1.11D-01 28.9 - 2.59D-03 5.34D-03 - d= 0,ls=0.0,diis 2 -54.5820017442 -4.60D-02 1.55D-03 2.41D-03 29.0 - 4.57D-03 7.82D-03 - d= 0,ls=0.0,diis 3 -54.5844395067 -2.44D-03 1.60D-03 2.70D-04 29.2 - 2.66D-03 7.92D-04 - d= 0,ls=0.0,diis 4 -54.5849414303 -5.02D-04 2.18D-04 7.17D-06 29.3 - 3.70D-04 8.28D-06 - d= 0,ls=0.0,diis 5 -54.5849485919 -7.16D-06 1.83D-05 7.36D-08 29.4 - 8.65D-06 7.24D-09 - d= 0,ls=0.0,diis 6 -54.5849486180 -2.61D-08 1.84D-06 5.05D-10 29.5 - 8.08D-07 7.65D-11 - - - Total DFT energy = -54.584948617950 - One electron energy = -74.010229420675 - Coulomb energy = 26.212684577980 - Exchange-Corr. energy = -6.787403775256 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999448330 - - Total iterative time = 0.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.568523D+01 - MO Center= -8.5D-18, 2.4D-14, -2.5D-19, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001336 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.185399D+00 - MO Center= -1.8D-16, 1.9D-11, -2.4D-16, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.610552 1 N s 3 0.449661 1 N s - 1 -0.250532 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.934503D-01 - MO Center= 2.3D-16, -1.9D-11, 2.1D-16, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.791397 1 N py 8 0.333824 1 N py - - Vector 4 Occ=1.000000D+00 E=-5.934503D-01 - MO Center= -4.0D-17, 3.6D-12, -5.2D-17, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.703912 1 N px 6 0.361686 1 N pz - 7 0.296922 1 N px 9 0.152565 1 N pz - - Vector 5 Occ=1.000000D+00 E=-5.934503D-01 - MO Center= -1.3D-16, 3.6D-12, 3.9D-17, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.703912 1 N pz 4 -0.361686 1 N px - 9 0.296922 1 N pz 7 -0.152565 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.821469D-01 - MO Center= 8.4D-15, -4.2D-13, 3.6D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.014738 1 N px 4 -0.770393 1 N px - 9 0.430984 1 N pz 6 -0.327205 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.821469D-01 - MO Center= 6.8D-16, -4.2D-13, -1.7D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.014738 1 N pz 6 -0.770393 1 N pz - 7 -0.430984 1 N px 4 0.327205 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.821469D-01 - MO Center= -1.1D-14, 8.6D-11, -4.2D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.102470 1 N py 5 -0.837000 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.644467D-01 - MO Center= 2.0D-15, -8.3D-11, 2.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.024739 1 N s 2 -1.249786 1 N s - 10 -0.337238 1 N dxx 13 -0.337238 1 N dyy - 15 -0.337238 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.657198D+00 - MO Center= 8.0D-15, -4.2D-12, 1.9D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.999922 1 N dyy 15 -0.504392 1 N dzz - 10 -0.495530 1 N dxx - - Vector 11 Occ=0.000000D+00 E= 1.657198D+00 - MO Center= 3.2D-15, -3.1D-12, -3.8D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.685910 1 N dyz 11 0.396502 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.657198D+00 - MO Center= -2.0D-14, -3.1D-12, 3.2D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.685935 1 N dxy 14 -0.396535 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.657198D+00 - MO Center= 3.1D-15, -3.7D-16, -3.4D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.731527 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.657198D+00 - MO Center= 6.2D-15, -2.5D-16, 2.1D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.868304 1 N dxx 15 -0.863262 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 3.106025D+00 - MO Center= -8.5D-18, 8.3D-13, -1.9D-19, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.616365 1 N s 10 -1.261108 1 N dxx - 13 -1.261108 1 N dyy 15 -1.261108 1 N dzz - 2 1.226675 1 N s 1 -0.432546 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.559374D+01 - MO Center= 4.8D-18, 1.3D-14, -3.9D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.004115 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.920160D-01 - MO Center= 4.8D-16, -3.1D-11, 4.7D-16, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.552209 1 N s 2 0.522184 1 N s - 1 -0.237535 1 N s - - Vector 3 Occ=0.000000D+00 E= 9.217637D-02 - MO Center= -2.6D-17, -3.4D-13, 5.5D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.513375 1 N px 9 -0.413966 1 N pz - 4 0.383435 1 N px 6 -0.309187 1 N pz - - Vector 4 Occ=0.000000D+00 E= 9.217637D-02 - MO Center= -6.3D-16, -3.4D-13, -7.6D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.513375 1 N pz 7 0.413966 1 N px - 6 0.383435 1 N pz 4 0.309187 1 N px - - Vector 5 Occ=0.000000D+00 E= 9.217637D-02 - MO Center= -2.0D-17, 3.7D-11, 9.6D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.659486 1 N py 5 0.492563 1 N py - - Vector 6 Occ=0.000000D+00 E= 7.417777D-01 - MO Center= 1.2D-15, -3.2D-10, 2.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.029673 1 N s 2 -1.256422 1 N s - 10 -0.365151 1 N dxx 13 -0.365151 1 N dyy - 15 -0.365151 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.692809D-01 - MO Center= -6.5D-15, -3.6D-14, 4.6D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.851646 1 N px 7 -0.772439 1 N px - 6 -0.599132 1 N pz 9 0.543410 1 N pz - - Vector 8 Occ=0.000000D+00 E= 7.692809D-01 - MO Center= -2.9D-15, -3.6D-14, -4.1D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.851646 1 N pz 9 -0.772439 1 N pz - 4 0.599132 1 N px 7 -0.543410 1 N px - - Vector 9 Occ=0.000000D+00 E= 7.692809D-01 - MO Center= 8.4D-15, 3.2D-10, -2.8D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.041278 1 N py 8 -0.944434 1 N py - - Vector 10 Occ=0.000000D+00 E= 1.821633D+00 - MO Center= -1.5D-15, 7.9D-18, 7.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.731909 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.821633D+00 - MO Center= -6.2D-16, 1.2D-18, 2.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.865768 1 N dxx 15 -0.866155 1 N dzz - - Vector 12 Occ=0.000000D+00 E= 1.821633D+00 - MO Center= 8.1D-16, 3.8D-13, -4.8D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.723360 1 N dxy 14 0.173224 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.821633D+00 - MO Center= 1.8D-15, 3.8D-13, -2.9D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.723246 1 N dyz 11 -0.173167 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.821633D+00 - MO Center= -6.6D-16, 5.0D-13, 2.4D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.999935 1 N dyy 10 -0.500303 1 N dxx - 15 -0.499631 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 3.193248D+00 - MO Center= 1.6D-17, 1.4D-13, -7.5D-18, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.577921 1 N s 2 1.260173 1 N s - 10 -1.253347 1 N dxx 13 -1.253347 1 N dyy - 15 -1.253347 1 N dzz 1 -0.433226 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 8 7 9 6 14 - overlap 1.000 0.998 0.951 0.869 0.869 0.807 0.807 0.951 0.998 1.000 - - - alpha 11 12 13 14 15 - beta 13 12 10 11 15 - overlap 0.945 0.946 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7537 (Exact = 3.7500) - - - Task times cpu: 0.8s wall: 0.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 OP Correlation (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 29.6 - Time prior to 1st pass: 29.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5299016678 -5.45D+01 2.28D-02 1.19D-01 29.7 - 1.69D-03 4.35D-03 - d= 0,ls=0.0,diis 2 -54.5783936276 -4.85D-02 1.44D-03 2.29D-03 29.8 - 5.02D-03 9.57D-03 - d= 0,ls=0.0,diis 3 -54.5812427630 -2.85D-03 1.71D-03 2.94D-04 29.9 - 2.92D-03 9.30D-04 - d= 0,ls=0.0,diis 4 -54.5818206645 -5.78D-04 2.06D-04 6.88D-06 30.0 - 3.28D-04 6.19D-06 - d= 0,ls=0.0,diis 5 -54.5818265516 -5.89D-06 1.84D-05 7.05D-08 30.1 - 7.16D-06 5.15D-09 - d= 0,ls=0.0,diis 6 -54.5818265762 -2.46D-08 1.60D-06 3.89D-10 30.2 - 9.30D-07 8.91D-11 - - - Total DFT energy = -54.581826576198 - One electron energy = -74.017007005007 - Coulomb energy = 26.222190089114 - Exchange-Corr. energy = -6.787009660304 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999460247 - - Total iterative time = 0.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.568763D+01 - MO Center= -2.1D-17, 3.4D-14, 1.2D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001275 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.174452D+00 - MO Center= 1.1D-16, 2.6D-11, -2.7D-16, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.615316 1 N s 3 0.450506 1 N s - 1 -0.251669 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.843840D-01 - MO Center= 4.1D-16, -2.6D-11, 6.7D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.794043 1 N py 8 0.330332 1 N py - - Vector 4 Occ=1.000000D+00 E=-5.843840D-01 - MO Center= -5.8D-16, 4.5D-12, 4.9D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.781459 1 N px 7 0.325096 1 N px - - Vector 5 Occ=1.000000D+00 E=-5.843840D-01 - MO Center= -1.7D-17, 4.5D-12, -4.2D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.781459 1 N pz 9 0.325096 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.850952D-01 - MO Center= -5.8D-16, -4.7D-13, -1.3D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.103011 1 N px 4 -0.834104 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.850952D-01 - MO Center= -2.7D-17, -4.7D-13, 9.4D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.103011 1 N pz 6 -0.834104 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.850952D-01 - MO Center= -1.5D-16, 1.2D-11, -5.9D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.103521 1 N py 5 -0.834490 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.717402D-01 - MO Center= 9.2D-16, -8.4D-12, -7.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.025849 1 N s 2 -1.248542 1 N s - 10 -0.337566 1 N dxx 13 -0.337566 1 N dyy - 15 -0.337566 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.674353D+00 - MO Center= 2.4D-16, -5.3D-12, 6.5D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.999995 1 N dyy 10 -0.498785 1 N dxx - 15 -0.501210 1 N dzz - - Vector 11 Occ=0.000000D+00 E= 1.674353D+00 - MO Center= -2.3D-15, -4.0D-12, 2.2D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.703167 1 N dxy 14 0.314990 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.674353D+00 - MO Center= 6.3D-15, -4.0D-12, -6.4D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.703159 1 N dyz 11 -0.314993 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.674353D+00 - MO Center= -5.4D-15, -8.1D-18, -1.7D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.730849 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.674353D+00 - MO Center= 6.9D-16, -1.0D-17, -5.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.866123 1 N dxx 15 -0.864726 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 3.112813D+00 - MO Center= -2.9D-17, 2.4D-12, 7.2D-18, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.614739 1 N s 10 -1.261045 1 N dxx - 13 -1.261045 1 N dyy 15 -1.261045 1 N dzz - 2 1.225561 1 N s 1 -0.432058 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.559585D+01 - MO Center= 5.2D-18, 1.7D-14, -3.7D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.004134 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.906047D-01 - MO Center= 9.7D-17, -3.6D-11, 1.5D-16, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.567497 1 N s 2 0.506778 1 N s - 1 -0.236017 1 N s - - Vector 3 Occ=0.000000D+00 E= 8.404675D-02 - MO Center= -2.8D-16, 1.6D-12, 4.5D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.558524 1 N pz 6 0.395749 1 N pz - 7 -0.376134 1 N px 4 -0.266514 1 N px - - Vector 4 Occ=0.000000D+00 E= 8.404675D-02 - MO Center= 8.9D-16, 1.6D-12, 5.9D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.558524 1 N px 4 0.395749 1 N px - 9 0.376134 1 N pz 6 0.266514 1 N pz - - Vector 5 Occ=0.000000D+00 E= 8.404675D-02 - MO Center= -6.7D-16, 5.3D-11, -1.2D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.673369 1 N py 5 0.477124 1 N py - - Vector 6 Occ=0.000000D+00 E= 7.319585D-01 - MO Center= 1.6D-16, -2.8D-11, 7.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.028954 1 N s 2 -1.257629 1 N s - 10 -0.368912 1 N dxx 13 -0.368912 1 N dyy - 15 -0.368912 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.673491D-01 - MO Center= 6.6D-16, 8.5D-14, 1.8D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.011833 1 N px 7 -0.901953 1 N px - 6 0.274637 1 N pz 9 -0.244813 1 N pz - - Vector 8 Occ=0.000000D+00 E= 7.673491D-01 - MO Center= -8.4D-17, 8.5D-14, 3.0D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.011833 1 N pz 9 -0.901953 1 N pz - 4 -0.274637 1 N px 7 0.244813 1 N px - - Vector 9 Occ=0.000000D+00 E= 7.673491D-01 - MO Center= -7.3D-16, 1.4D-11, -1.2D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.048442 1 N py 8 -0.934587 1 N py - - Vector 10 Occ=0.000000D+00 E= 1.814986D+00 - MO Center= 6.9D-16, -3.6D-19, -1.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.729859 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.814986D+00 - MO Center= -6.9D-16, -6.9D-19, -5.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.865084 1 N dxx 15 -0.864775 1 N dzz - - Vector 12 Occ=0.000000D+00 E= 1.814986D+00 - MO Center= -9.5D-17, -1.7D-12, 1.3D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.447736 1 N dxy 14 -0.950820 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.814986D+00 - MO Center= -5.0D-16, -1.7D-12, -2.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.447736 1 N dyz 11 0.950821 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.814986D+00 - MO Center= 3.1D-16, -2.2D-12, -2.8D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.000000 1 N dyy 10 -0.499727 1 N dxx - 15 -0.500273 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 3.191367D+00 - MO Center= 8.0D-18, -5.9D-13, -6.5D-18, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.573415 1 N s 2 1.265247 1 N s - 10 -1.252246 1 N dxx 13 -1.252246 1 N dyy - 15 -1.252246 1 N dzz 1 -0.433936 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 7 8 9 6 14 - overlap 1.000 0.997 0.945 0.678 0.678 0.919 0.919 0.945 0.997 1.000 - - - alpha 11 12 13 14 15 - beta 12 13 10 11 15 - overlap 0.722 0.722 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7552 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 30.2 - Time prior to 1st pass: 30.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.4613533933 -5.45D+01 1.57D-02 6.15D-02 30.4 - 4.91D-03 5.35D-03 - d= 0,ls=0.0,diis 2 -54.5015420190 -4.02D-02 1.48D-03 1.67D-03 30.6 - 5.72D-03 6.45D-03 - d= 0,ls=0.0,diis 3 -54.5020753880 -5.33D-04 2.76D-03 9.10D-04 30.8 - 3.22D-03 4.81D-04 - d= 0,ls=0.0,diis 4 -54.5035883292 -1.51D-03 8.66D-04 7.85D-05 31.0 - 8.03D-04 1.96D-05 - d= 0,ls=0.0,diis 5 -54.5038584359 -2.70D-04 6.46D-05 6.38D-07 31.2 - 2.51D-05 1.14D-08 - Resetting Diis - d= 0,ls=0.0,diis 6 -54.5038546992 3.74D-06 2.01D-06 5.71D-10 31.3 - 2.53D-06 5.80D-10 - d= 0,ls=0.0,diis 7 -54.5038542062 4.93D-07 1.71D-07 4.75D-12 31.5 - 9.19D-08 7.76D-13 - - - Total DFT energy = -54.503854206202 - One electron energy = -73.752742933963 - Coulomb energy = 25.903343742719 - Exchange-Corr. energy = -6.654455014958 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999375742 - - Total iterative time = 1.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.552490D+01 - MO Center= -3.5D-18, -9.3D-14, 2.3D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999206 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.094542D+00 - MO Center= 1.1D-15, -8.5D-11, 6.4D-16, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.595755 1 N s 3 0.503100 1 N s - 1 -0.255998 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.272207D-01 - MO Center= -1.9D-14, 9.5D-11, 6.9D-15, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.774737 1 N py 8 0.355501 1 N py - - Vector 4 Occ=1.000000D+00 E=-5.272207D-01 - MO Center= 4.0D-16, -1.2D-11, 5.3D-16, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.698476 1 N pz 4 0.335183 1 N px - 9 0.320507 1 N pz 7 0.153804 1 N px - - Vector 5 Occ=1.000000D+00 E=-5.272207D-01 - MO Center= 1.8D-14, -1.2D-11, -8.2D-15, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.698476 1 N px 6 -0.335183 1 N pz - 7 0.320507 1 N px 9 -0.153804 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.947220D-01 - MO Center= -1.4D-13, -4.4D-10, -5.7D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.095672 1 N py 5 -0.852444 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.947220D-01 - MO Center= 1.5D-13, 1.5D-12, 1.6D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.089971 1 N px 4 -0.848008 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.947220D-01 - MO Center= -4.8D-15, 1.5D-12, 4.7D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.089971 1 N pz 6 -0.848008 1 N pz - - Vector 9 Occ=0.000000D+00 E= 6.897218D-01 - MO Center= -5.1D-15, 4.2D-10, -5.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.015459 1 N s 2 -1.261616 1 N s - 10 -0.337469 1 N dxx 13 -0.337469 1 N dyy - 15 -0.337469 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.752585D+00 - MO Center= -2.7D-13, 1.4D-11, -2.8D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.997290 1 N dyy 15 -0.525024 1 N dzz - 10 -0.472266 1 N dxx - - Vector 11 Occ=0.000000D+00 E= 1.752585D+00 - MO Center= 3.0D-13, 1.0D-11, -3.0D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.726090 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.752585D+00 - MO Center= -2.8D-13, 1.0D-11, 2.5D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.725293 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.752585D+00 - MO Center= 2.7D-13, 1.7D-14, 3.2D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.729830 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.752585D+00 - MO Center= -2.6D-14, 1.3D-14, 1.8D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.880615 1 N dxx 15 -0.849847 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 3.134491D+00 - MO Center= 2.3D-17, -4.8D-12, 1.3D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.612226 1 N s 10 -1.261130 1 N dxx - 13 -1.261130 1 N dyy 15 -1.261130 1 N dzz - 2 1.221829 1 N s 1 -0.433780 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.538820D+01 - MO Center= 7.6D-18, -2.1D-14, 1.7D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.002727 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.420737D-01 - MO Center= -9.8D-16, 8.0D-11, -8.8D-16, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.643282 1 N s 2 0.491371 1 N s - 1 -0.242896 1 N s - - Vector 3 Occ=0.000000D+00 E= 1.891721D-01 - MO Center= -7.5D-16, -1.1D-10, -7.3D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.729119 1 N py 5 0.412287 1 N py - - Vector 4 Occ=0.000000D+00 E= 1.891721D-01 - MO Center= 1.2D-15, 1.1D-12, -3.8D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.689169 1 N px 4 0.389698 1 N px - 9 -0.238033 1 N pz - - Vector 5 Occ=0.000000D+00 E= 1.891721D-01 - MO Center= 7.0D-16, 1.1D-12, 2.4D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.689169 1 N pz 6 0.389698 1 N pz - 7 0.238033 1 N px - - Vector 6 Occ=0.000000D+00 E= 8.050616D-01 - MO Center= -5.5D-16, 9.7D-11, 1.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.016058 1 N s 2 -1.268321 1 N s - 10 -0.371203 1 N dxx 13 -0.371203 1 N dyy - 15 -0.371203 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 8.415631D-01 - MO Center= 3.3D-13, -6.8D-11, -4.9D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.075578 1 N py 8 -0.891765 1 N py - - Vector 8 Occ=0.000000D+00 E= 8.415631D-01 - MO Center= -1.4D-13, 2.4D-13, 1.9D-13, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.864756 1 N pz 9 -0.716971 1 N pz - 4 -0.639593 1 N px 7 0.530288 1 N px - - Vector 9 Occ=0.000000D+00 E= 8.415631D-01 - MO Center= -1.9D-13, 2.4D-13, -1.4D-13, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.864748 1 N px 7 -0.716965 1 N px - 6 0.639604 1 N pz 9 -0.530297 1 N pz - - Vector 10 Occ=0.000000D+00 E= 1.986070D+00 - MO Center= 1.4D-13, -1.3D-12, -1.1D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.352816 1 N dxy 14 -1.058283 1 N dyz - 12 0.216991 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.986070D+00 - MO Center= 3.4D-14, -1.3D-12, 1.8D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.360558 1 N dyz 11 1.047463 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.986070D+00 - MO Center= -7.0D-14, -1.7D-12, -6.4D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.991950 1 N dyy 15 -0.515507 1 N dzz - 10 -0.476443 1 N dxx 11 0.153638 1 N dxy - 14 0.151102 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.986070D+00 - MO Center= -5.3D-14, -2.2D-14, 1.6D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.716317 1 N dxz 11 -0.212469 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.986070D+00 - MO Center= -4.7D-14, -2.9D-15, -3.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.877674 1 N dxx 15 -0.852004 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 3.287008D+00 - MO Center= -1.0D-18, -2.7D-13, -4.5D-18, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.560799 1 N s 2 1.260686 1 N s - 10 -1.251426 1 N dxx 13 -1.251426 1 N dyy - 15 -1.251426 1 N dzz 1 -0.432826 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 7 9 8 6 12 - overlap 1.000 0.997 0.932 0.926 0.926 0.932 0.802 0.802 0.997 0.982 - - - alpha 11 12 13 14 15 - beta 10 11 13 14 15 - overlap 0.815 0.813 0.986 0.998 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7557 (Exact = 3.7500) - - - Task times cpu: 1.3s wall: 1.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 FT97 Correlation (M Filatov, W Thiel, Int.J.Quant.Chem. 62, 603 (1997) doi:10.1002/(SICI)1097-461X(1997)62:6<603::AID-QUA4>3.0.CO;2-#) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 31.6 - Time prior to 1st pass: 31.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5167511031 -5.45D+01 2.39D-02 1.32D-01 31.7 - 2.90D-03 5.62D-03 - d= 0,ls=0.0,diis 2 -54.5721635391 -5.54D-02 1.60D-03 1.86D-03 31.8 - 5.79D-03 1.23D-02 - d= 0,ls=0.0,diis 3 -54.5763635154 -4.20D-03 2.20D-03 4.17D-04 31.9 - 4.85D-03 2.00D-03 - d= 0,ls=0.0,diis 4 -54.5777533162 -1.39D-03 5.09D-04 2.55D-05 32.0 - 1.44D-03 1.00D-04 - d= 0,ls=0.0,diis 5 -54.5778195853 -6.63D-05 6.86D-05 1.80D-07 32.1 - 2.20D-04 7.85D-06 - Resetting Diis - d= 0,ls=0.0,diis 6 -54.5778217101 -2.12D-06 9.44D-06 1.68D-08 32.2 - 1.70D-05 1.12D-07 - d= 0,ls=0.0,diis 7 -54.5778217279 -1.78D-08 1.90D-07 1.28D-11 32.3 - 3.61D-06 6.11D-09 - - - Total DFT energy = -54.577821727878 - One electron energy = -74.036500184175 - Coulomb energy = 26.254119616115 - Exchange-Corr. energy = -6.795441159819 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999499151 - - Total iterative time = 0.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.566597D+01 - MO Center= -1.5D-14, 1.2D-14, 1.6D-14, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001473 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.198150D+00 - MO Center= -1.4D-11, 1.6D-11, 1.6D-11, r^2= 5.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.632334 1 N s 3 0.431561 1 N s - 1 -0.252932 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.977903D-01 - MO Center= 2.1D-12, 1.6D-13, 6.8D-12, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.530763 1 N px 6 0.526577 1 N pz - 5 -0.292800 1 N py 7 0.210520 1 N px - 9 0.208860 1 N pz - - Vector 4 Occ=1.000000D+00 E=-5.977903D-01 - MO Center= 6.0D-12, -2.1D-11, -1.9D-11, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.570784 1 N py 6 0.525600 1 N pz - 8 0.226394 1 N py 9 0.208472 1 N pz - 4 -0.206576 1 N px - - Vector 5 Occ=1.000000D+00 E=-5.977903D-01 - MO Center= 2.9D-12, 7.1D-12, -3.1D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.565987 1 N px 5 0.482905 1 N py - 6 -0.301969 1 N pz 7 0.224491 1 N px - 8 0.191538 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.840675D-01 - MO Center= -1.7D-11, 8.0D-12, -1.7D-11, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.745458 1 N px 9 0.732986 1 N pz - 4 -0.556182 1 N px 6 -0.546876 1 N pz - 8 -0.363969 1 N py 5 0.271555 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.840675D-01 - MO Center= -4.0D-11, 1.0D-10, 9.1D-11, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.793796 1 N py 9 0.707431 1 N pz - 5 -0.592247 1 N py 6 -0.527810 1 N pz - 7 -0.308024 1 N px 4 0.229815 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.840675D-01 - MO Center= -2.0D-11, -1.9D-11, 1.1D-11, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.758197 1 N px 8 0.680341 1 N py - 4 -0.565686 1 N px 5 -0.507598 1 N py - 9 -0.433270 1 N pz 6 0.323260 1 N pz - - Vector 9 Occ=0.000000D+00 E= 6.645166D-01 - MO Center= 7.3D-11, -8.8D-11, -8.2D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.026826 1 N s 2 -1.244531 1 N s - 10 -0.334319 1 N dxx 13 -0.334319 1 N dyy - 15 -0.334319 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.667041D+00 - MO Center= 2.1D-12, -2.7D-12, -2.3D-12, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.238717 1 N dxz 14 -0.747590 1 N dyz - 11 0.720014 1 N dxy 13 -0.332757 1 N dyy - 10 0.284794 1 N dxx - - Vector 11 Occ=0.000000D+00 E= 1.667041D+00 - MO Center= 1.7D-13, 1.8D-13, -8.2D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.174141 1 N dxy 14 0.603605 1 N dyz - 15 -0.571551 1 N dzz 10 0.448353 1 N dxx - 12 -0.413903 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.667041D+00 - MO Center= 1.6D-12, -2.3D-12, -2.3D-12, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.817496 1 N dzz 11 0.730628 1 N dxy - 13 -0.549961 1 N dyy 14 0.504995 1 N dyz - 12 -0.355669 1 N dxz 10 -0.267535 1 N dxx - - Vector 13 Occ=0.000000D+00 E= 1.667041D+00 - MO Center= 2.0D-12, -1.4D-12, 2.5D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 -0.753133 1 N dxy 10 0.731280 1 N dxx - 13 -0.679058 1 N dyy 14 0.646817 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.667041D+00 - MO Center= 6.7D-13, -1.0D-12, -2.8D-12, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.184643 1 N dyz 12 1.072651 1 N dxz - 10 -0.333957 1 N dxx 13 0.332443 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 3.131578D+00 - MO Center= -3.9D-13, 6.1D-13, 4.6D-13, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.618680 1 N s 10 -1.261900 1 N dxx - 13 -1.261900 1 N dyy 15 -1.261900 1 N dzz - 2 1.220968 1 N s 1 -0.430985 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.558479D+01 - MO Center= 3.3D-15, -3.9D-15, -3.1D-15, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.003928 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.697296D-01 - MO Center= 1.7D-11, -1.9D-11, -1.9D-11, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.598437 1 N s 2 0.451968 1 N s - 1 -0.228409 1 N s - - Vector 3 Occ=0.000000D+00 E= 8.589240D-02 - MO Center= 2.4D-12, 3.9D-12, 1.3D-12, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.487078 1 N px 8 0.474612 1 N py - 4 0.330460 1 N px 5 0.322002 1 N py - - Vector 4 Occ=0.000000D+00 E= 8.589240D-02 - MO Center= -2.0D-11, 1.4D-11, 3.7D-11, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.578148 1 N pz 6 0.392247 1 N pz - 7 -0.299327 1 N px 8 0.211659 1 N py - 4 -0.203079 1 N px - - Vector 5 Occ=0.000000D+00 E= 8.589240D-02 - MO Center= -1.0D-11, 1.2D-11, -8.4D-12, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.445640 1 N py 7 -0.376576 1 N px - 9 -0.358114 1 N pz 5 0.302346 1 N py - 4 -0.255490 1 N px 6 -0.242964 1 N pz - - Vector 6 Occ=0.000000D+00 E= 7.854081D-01 - MO Center= 2.1D-10, -2.3D-10, -2.3D-10, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.997581 1 N s 2 -1.283019 1 N s - 10 -0.357179 1 N dxx 13 -0.357179 1 N dyy - 15 -0.357179 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 8.043103D-01 - MO Center= -2.6D-10, 3.2D-11, 1.6D-10, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.897339 1 N px 7 -0.788623 1 N px - 6 -0.541862 1 N pz 9 0.476214 1 N pz - - Vector 8 Occ=0.000000D+00 E= 8.043103D-01 - MO Center= 8.4D-11, 1.3D-10, 1.1D-10, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.720876 1 N py 8 -0.633539 1 N py - 6 0.615645 1 N pz 9 -0.541058 1 N pz - 4 0.460953 1 N px 7 -0.405107 1 N px - - Vector 9 Occ=0.000000D+00 E= 8.043103D-01 - MO Center= -2.4D-11, 6.0D-11, -5.2D-11, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.761032 1 N py 8 -0.668830 1 N py - 6 -0.662212 1 N pz 9 0.581983 1 N pz - 4 -0.305718 1 N px 7 0.268679 1 N px - - Vector 10 Occ=0.000000D+00 E= 1.781623D+00 - MO Center= 1.7D-13, -1.0D-12, -6.5D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.313218 1 N dyz 13 0.601330 1 N dyy - 10 -0.503022 1 N dxx 11 0.151657 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.781623D+00 - MO Center= 4.4D-13, 1.8D-13, -4.8D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.654264 1 N dxz 11 -0.393316 1 N dxy - 14 0.185998 1 N dyz 15 0.156074 1 N dzz - - Vector 12 Occ=0.000000D+00 E= 1.781623D+00 - MO Center= 5.3D-13, -6.4D-13, -6.6D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.271022 1 N dxy 14 -0.654533 1 N dyz - 12 0.493457 1 N dxz 13 0.454754 1 N dyy - 15 -0.379187 1 N dzz - - Vector 13 Occ=0.000000D+00 E= 1.781623D+00 - MO Center= 2.8D-13, -8.2D-13, 1.5D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.083283 1 N dxy 14 0.738671 1 N dyz - 13 -0.650086 1 N dyy 15 0.376357 1 N dzz - 10 0.273729 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.781623D+00 - MO Center= 6.5D-13, 7.7D-14, -5.1D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.824954 1 N dzz 10 0.813940 1 N dxx - 14 0.516542 1 N dyz 11 -0.182495 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 3.090228D+00 - MO Center= -1.1D-13, 9.2D-14, 1.4D-13, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.601841 1 N s 2 1.260521 1 N s - 10 -1.255560 1 N dxx 13 -1.255560 1 N dyy - 15 -1.255560 1 N dzz 1 -0.437479 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 9 8 7 6 11 - overlap 1.000 0.993 0.885 0.830 0.820 0.795 0.695 0.674 0.994 0.556 - - - alpha 11 12 13 14 15 - beta 14 13 12 10 15 - overlap 0.575 0.777 0.668 0.739 0.999 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7631 (Exact = 3.7500) - - - Task times cpu: 0.8s wall: 0.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PBE Correlation (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 32.4 - Time prior to 1st pass: 32.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5182109310 -5.45D+01 2.19D-02 1.10D-01 32.5 - 2.59D-03 5.27D-03 - d= 0,ls=0.0,diis 2 -54.5637082996 -4.55D-02 1.56D-03 2.40D-03 32.6 - 4.53D-03 7.67D-03 - d= 0,ls=0.0,diis 3 -54.5661132180 -2.40D-03 1.59D-03 2.67D-04 32.7 - 2.63D-03 7.80D-04 - d= 0,ls=0.0,diis 4 -54.5666081492 -4.95D-04 2.18D-04 7.12D-06 32.8 - 3.73D-04 8.46D-06 - d= 0,ls=0.0,diis 5 -54.5666153864 -7.24D-06 1.81D-05 7.27D-08 33.0 - 8.78D-06 7.34D-09 - d= 0,ls=0.0,diis 6 -54.5666154122 -2.57D-08 1.87D-06 5.20D-10 33.1 - 8.07D-07 7.56D-11 - - - Total DFT energy = -54.566615412171 - One electron energy = -74.004948476145 - Coulomb energy = 26.206286362161 - Exchange-Corr. energy = -6.767953298187 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999446045 - - Total iterative time = 0.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.567991D+01 - MO Center= -6.7D-18, 2.3D-14, 1.1D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001332 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.185036D+00 - MO Center= -2.1D-16, 1.9D-11, -2.9D-16, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.610048 1 N s 3 0.449222 1 N s - 1 -0.250390 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.926156D-01 - MO Center= 1.6D-15, -1.8D-11, -1.1D-15, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.790885 1 N py 8 0.334498 1 N py - - Vector 4 Occ=1.000000D+00 E=-5.926156D-01 - MO Center= 1.4D-16, 3.4D-12, 1.2D-15, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.784844 1 N pz 9 0.331943 1 N pz - - Vector 5 Occ=1.000000D+00 E=-5.926156D-01 - MO Center= -1.5D-15, 3.4D-12, 1.6D-16, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.784844 1 N px 7 0.331943 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.834049D-01 - MO Center= 1.1D-15, -4.0D-13, 3.2D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.039668 1 N pz 6 -0.789923 1 N pz - 7 0.366168 1 N px 4 -0.278208 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.834049D-01 - MO Center= 5.2D-15, -4.0D-13, -1.8D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.039668 1 N px 4 -0.789923 1 N px - 9 -0.366168 1 N pz 6 0.278208 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.834049D-01 - MO Center= -8.8D-15, 8.4D-11, -3.3D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.102266 1 N py 5 -0.837483 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.653814D-01 - MO Center= 2.5D-15, -8.2D-11, 1.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.024913 1 N s 2 -1.249671 1 N s - 10 -0.337396 1 N dxx 13 -0.337396 1 N dyy - 15 -0.337396 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.656730D+00 - MO Center= -5.6D-15, -4.1D-12, 5.1D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.999560 1 N dyy 15 -0.501769 1 N dzz - 10 -0.497792 1 N dxx - - Vector 11 Occ=0.000000D+00 E= 1.656730D+00 - MO Center= -5.3D-15, -3.0D-12, 1.6D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.593129 1 N dxy 14 0.679361 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.656730D+00 - MO Center= 2.4D-14, -3.0D-12, -3.4D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.592422 1 N dyz 11 -0.679518 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.656730D+00 - MO Center= -8.5D-15, -1.9D-16, -2.3D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.729796 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.656730D+00 - MO Center= -4.8D-15, -7.5D-17, -1.2D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.866102 1 N dxx 15 -0.863729 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 3.107067D+00 - MO Center= 5.4D-18, 7.9D-13, 1.1D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.616270 1 N s 10 -1.261061 1 N dxx - 13 -1.261061 1 N dyy 15 -1.261061 1 N dzz - 2 1.227043 1 N s 1 -0.432639 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.558814D+01 - MO Center= 2.0D-18, 1.3D-14, -6.2D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.004114 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.912445D-01 - MO Center= 4.5D-16, -3.0D-11, 4.6D-16, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.551079 1 N s 2 0.522430 1 N s - 1 -0.237468 1 N s - - Vector 3 Occ=0.000000D+00 E= 9.341045D-02 - MO Center= -2.0D-16, -3.5D-13, -7.7D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.642268 1 N pz 6 0.479603 1 N pz - - Vector 4 Occ=0.000000D+00 E= 9.341045D-02 - MO Center= -4.5D-16, -3.5D-13, 1.2D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.642268 1 N px 4 0.479603 1 N px - - Vector 5 Occ=0.000000D+00 E= 9.341045D-02 - MO Center= 6.4D-17, 3.5D-11, 3.2D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.659542 1 N py 5 0.492502 1 N py - - Vector 6 Occ=0.000000D+00 E= 7.432751D-01 - MO Center= 3.1D-15, -3.1D-10, 5.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.030122 1 N s 2 -1.256031 1 N s - 10 -0.365329 1 N dxx 13 -0.365329 1 N dyy - 15 -0.365329 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.709710D-01 - MO Center= 8.7D-16, -3.5D-14, -3.6D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.013484 1 N pz 9 -0.919162 1 N pz - 4 -0.239103 1 N px 7 0.216850 1 N px - - Vector 8 Occ=0.000000D+00 E= 7.709710D-01 - MO Center= -1.0D-14, -3.5D-14, -2.3D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.013484 1 N px 7 -0.919162 1 N px - 6 0.239103 1 N pz 9 -0.216850 1 N pz - - Vector 9 Occ=0.000000D+00 E= 7.709710D-01 - MO Center= 6.0D-15, 3.1D-10, 7.6D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.041307 1 N py 8 -0.944395 1 N py - - Vector 10 Occ=0.000000D+00 E= 1.822119D+00 - MO Center= 1.0D-15, 9.7D-18, 1.6D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.731713 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.822119D+00 - MO Center= 2.5D-16, 3.2D-18, 6.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.864844 1 N dxx 15 -0.866883 1 N dzz - - Vector 12 Occ=0.000000D+00 E= 1.822119D+00 - MO Center= -5.0D-16, 3.9D-13, -1.5D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.587375 1 N dxy 14 0.692928 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.822119D+00 - MO Center= -5.6D-16, 3.9D-13, -5.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.587395 1 N dyz 11 -0.692938 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.822119D+00 - MO Center= -6.3D-16, 5.2D-13, -1.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.999993 1 N dyy 10 -0.501777 1 N dxx - 15 -0.498216 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 3.194921D+00 - MO Center= 1.3D-17, 1.4D-13, 3.7D-18, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.577738 1 N s 2 1.260461 1 N s - 10 -1.253293 1 N dxx 13 -1.253293 1 N dyy - 15 -1.253293 1 N dzz 1 -0.433276 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 7 8 9 6 14 - overlap 1.000 0.998 0.951 0.945 0.945 0.800 0.800 0.951 0.998 1.000 - - - alpha 11 12 13 14 15 - beta 12 13 10 11 15 - overlap 1.000 1.000 1.000 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7536 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 SOGGA11 Correlation (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 33.1 - Time prior to 1st pass: 33.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.9314649521 -5.49D+01 2.47D-02 1.41D-01 33.2 - 3.75D-03 1.29D-02 - d= 0,ls=0.0,diis 2 -54.9876757626 -5.62D-02 9.10D-04 1.50D-03 33.4 - 5.60D-03 8.32D-03 - d= 0,ls=0.0,diis 3 -54.9904339115 -2.76D-03 1.66D-03 2.66D-04 33.5 - 2.80D-03 7.68D-04 - d= 0,ls=0.0,diis 4 -54.9909246309 -4.91D-04 1.48D-04 3.39D-06 33.6 - 1.30D-04 2.18D-06 - d= 0,ls=0.0,diis 5 -54.9909265505 -1.92D-06 1.32D-05 3.30D-08 33.7 - 5.74D-06 1.24D-09 - d= 0,ls=0.0,diis 6 -54.9909265639 -1.34D-08 1.33D-06 3.66D-10 33.8 - 6.76D-07 4.50D-11 - - - Total DFT energy = -54.990926563927 - One electron energy = -74.117762627956 - Coulomb energy = 26.347002414809 - Exchange-Corr. energy = -7.220166350780 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999482941 - - Total iterative time = 0.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.577276D+01 - MO Center= -7.3D-19, -1.1D-18, -8.1D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.002370 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.194237D+00 - MO Center= -3.4D-16, -9.5D-17, -3.7D-16, r^2= 5.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.623605 1 N s 3 0.423933 1 N s - 1 -0.248968 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.919737D-01 - MO Center= -8.3D-17, -1.0D-16, -2.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.722571 1 N py 8 0.292170 1 N py - 4 -0.262501 1 N px 6 0.219111 1 N pz - - Vector 4 Occ=1.000000D+00 E=-5.919737D-01 - MO Center= 1.4D-16, -2.1D-17, -4.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.684740 1 N px 5 0.325568 1 N py - 7 0.276873 1 N px 6 -0.253301 1 N pz - - Vector 5 Occ=1.000000D+00 E=-5.919737D-01 - MO Center= 1.4D-16, -1.5D-16, 4.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.725847 1 N pz 4 0.318196 1 N px - 9 0.293495 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.867610D-01 - MO Center= -1.5D-15, -2.4D-16, -5.2D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.031304 1 N px 4 -0.773621 1 N px - 9 0.365828 1 N pz 6 -0.274422 1 N pz - 8 0.158053 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.867610D-01 - MO Center= 3.1D-18, 2.8D-16, 4.2D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.090129 1 N py 5 -0.817747 1 N py - 7 -0.180509 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.867610D-01 - MO Center= 2.3D-16, 1.5D-16, -8.9D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.042657 1 N pz 6 -0.782137 1 N pz - 7 -0.355285 1 N px 4 0.266513 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.644905D-01 - MO Center= 1.3D-15, -3.2D-16, 1.4D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.052167 1 N s 2 -1.225357 1 N s - 10 -0.354576 1 N dxx 13 -0.354576 1 N dyy - 15 -0.354576 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.657339D+00 - MO Center= -5.1D-17, -2.5D-17, -1.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.537631 1 N dyz 11 0.743105 1 N dxy - 12 -0.269589 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.657339D+00 - MO Center= -1.8D-16, -6.5D-17, 1.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.127065 1 N dxy 12 -1.090783 1 N dxz - 14 -0.731673 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.657339D+00 - MO Center= 6.5D-17, -3.0D-17, 1.8D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.305748 1 N dxz 11 1.072382 1 N dxy - 14 -0.296194 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.657339D+00 - MO Center= -9.7D-17, -3.8D-17, -9.3D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.937534 1 N dyy 10 -0.764552 1 N dxx - 15 -0.172982 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.657339D+00 - MO Center= 3.3D-17, -9.6D-18, 1.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.975191 1 N dzz 10 -0.635477 1 N dxx - 13 -0.339714 1 N dyy 12 0.180375 1 N dxz - 11 0.163389 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 3.131520D+00 - MO Center= 8.6D-18, -5.5D-18, 1.9D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.588476 1 N s 10 -1.256260 1 N dxx - 13 -1.256260 1 N dyy 15 -1.256260 1 N dzz - 2 1.244609 1 N s 1 -0.431624 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.568760D+01 - MO Center= 9.1D-18, 3.5D-18, -2.2D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.005072 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.025801D-01 - MO Center= 2.7D-16, 2.7D-16, 3.4D-16, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.553297 1 N s 2 0.525730 1 N s - 1 -0.237140 1 N s - - Vector 3 Occ=0.000000D+00 E= 7.407648D-02 - MO Center= -1.8D-17, -3.4D-16, -6.3D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.602216 1 N pz 6 0.402542 1 N pz - 8 0.332564 1 N py 5 0.222297 1 N py - - Vector 4 Occ=0.000000D+00 E= 7.407648D-02 - MO Center= 1.4D-17, 2.3D-17, 5.4D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.579278 1 N py 5 0.387210 1 N py - 9 -0.311688 1 N pz 6 -0.208344 1 N pz - 7 -0.202839 1 N px - - Vector 5 Occ=0.000000D+00 E= 7.407648D-02 - MO Center= -4.2D-16, -1.7D-16, 3.1D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.657357 1 N px 4 0.439401 1 N px - 8 0.166417 1 N py - - Vector 6 Occ=0.000000D+00 E= 6.976707D-01 - MO Center= 6.5D-16, -4.7D-16, 2.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.058019 1 N s 2 -1.233249 1 N s - 10 -0.387466 1 N dxx 13 -0.387466 1 N dyy - 15 -0.387466 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.363483D-01 - MO Center= -2.1D-16, -6.6D-17, 2.8D-17, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.944935 1 N px 7 -0.826445 1 N px - 5 0.466928 1 N py 8 -0.408378 1 N py - - Vector 8 Occ=0.000000D+00 E= 7.363483D-01 - MO Center= -2.6D-16, 5.4D-16, 5.6D-17, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.937737 1 N py 8 -0.820150 1 N py - 4 -0.471398 1 N px 7 0.412287 1 N px - - Vector 9 Occ=0.000000D+00 E= 7.363483D-01 - MO Center= 1.1D-17, 2.8D-16, -2.2D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.047537 1 N pz 9 -0.916181 1 N pz - - Vector 10 Occ=0.000000D+00 E= 1.820768D+00 - MO Center= -1.3D-16, 1.4D-16, 1.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.190598 1 N dxy 12 1.088431 1 N dxz - 14 -0.628602 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.820768D+00 - MO Center= -9.2D-17, -1.5D-16, -6.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.597810 1 N dyz 11 0.453783 1 N dxy - 12 0.415214 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.820768D+00 - MO Center= -8.2D-17, -6.3D-17, 7.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -1.275716 1 N dxz 11 1.170836 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.820768D+00 - MO Center= -1.0D-16, 3.5D-17, 2.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.989083 1 N dxx 13 -0.575024 1 N dyy - 15 -0.414059 1 N dzz 14 0.159079 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.820768D+00 - MO Center= 3.0D-17, 1.5D-16, -2.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.898784 1 N dzz 13 0.817769 1 N dyy - 14 0.162862 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 3.211462D+00 - MO Center= 6.3D-18, 6.4D-18, -4.0D-18, r^2= 8.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.540362 1 N s 2 1.281373 1 N s - 10 -1.246624 1 N dxx 13 -1.246624 1 N dyy - 15 -1.246624 1 N dzz 1 -0.431798 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 7 8 9 6 11 - overlap 1.000 0.997 0.687 0.910 0.699 0.861 0.892 0.889 0.997 0.891 - - - alpha 11 12 13 14 15 - beta 12 10 13 14 15 - overlap 0.902 0.958 0.821 0.796 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7550 (Exact = 3.7500) - - - Task times cpu: 0.8s wall: 0.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X Correlation (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 33.9 - Time prior to 1st pass: 33.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.8471862645 -5.48D+01 2.12D-02 1.13D-01 34.0 - 2.74D-03 2.30D-02 - d= 0,ls=0.0,diis 2 -54.8924495174 -4.53D-02 2.20D-03 2.76D-03 34.1 - 4.21D-03 7.24D-03 - d= 0,ls=0.0,diis 3 -54.8949268587 -2.48D-03 1.77D-03 3.28D-04 34.2 - 2.48D-03 7.94D-04 - d= 0,ls=0.0,diis 4 -54.8954282656 -5.01D-04 1.62D-04 4.80D-06 34.4 - 3.00D-04 6.52D-06 - d= 0,ls=0.0,diis 5 -54.8954329571 -4.69D-06 1.03D-05 2.92D-08 34.5 - 6.95D-06 6.27D-09 - d= 0,ls=0.0,diis 6 -54.8954329674 -1.03D-08 1.55D-06 4.98D-10 34.6 - 9.48D-07 7.66D-11 - - - Total DFT energy = -54.895432967391 - One electron energy = -74.022665088392 - Coulomb energy = 26.234740552617 - Exchange-Corr. energy = -7.107508431616 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999443896 - - Total iterative time = 0.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.575523D+01 - MO Center= -1.7D-17, 4.8D-18, 1.5D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.003356 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.195358D+00 - MO Center= -2.1D-16, -4.3D-16, -4.2D-16, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.617453 1 N s 3 0.435364 1 N s - 1 -0.247960 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.841372D-01 - MO Center= 1.1D-16, 4.9D-16, 3.9D-17, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.765266 1 N py 8 0.324377 1 N py - - Vector 4 Occ=1.000000D+00 E=-5.841372D-01 - MO Center= -2.9D-17, -5.8D-17, 2.3D-16, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.779335 1 N pz 9 0.330341 1 N pz - - Vector 5 Occ=1.000000D+00 E=-5.841372D-01 - MO Center= 1.2D-16, -1.7D-16, 2.5D-17, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.775226 1 N px 7 0.328599 1 N px - 5 -0.153427 1 N py - - Vector 6 Occ=0.000000D+00 E= 6.152049D-01 - MO Center= -1.3D-15, -1.2D-15, -9.0D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.724410 1 N px 8 0.664267 1 N py - 4 -0.550743 1 N px 5 -0.505019 1 N py - 9 0.498593 1 N pz 6 -0.379062 1 N pz - - Vector 7 Occ=0.000000D+00 E= 6.152049D-01 - MO Center= 2.4D-17, -5.6D-17, -1.3D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.796573 1 N py 7 0.760390 1 N px - 5 0.605606 1 N py 4 -0.578098 1 N px - - Vector 8 Occ=0.000000D+00 E= 6.152049D-01 - MO Center= 1.4D-16, 1.5D-16, -5.4D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.981900 1 N pz 6 -0.746503 1 N pz - 8 -0.372607 1 N py 7 -0.334144 1 N px - 5 0.283280 1 N py 4 0.254038 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.883922D-01 - MO Center= 1.2D-15, 9.3D-16, 1.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.009899 1 N s 2 -1.259116 1 N s - 10 -0.323441 1 N dxx 13 -0.323441 1 N dyy - 15 -0.323441 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.650287D+00 - MO Center= -6.3D-17, -5.3D-17, -7.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.236151 1 N dxy 14 0.871370 1 N dyz - 12 -0.816679 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.650287D+00 - MO Center= 4.4D-17, 3.3D-16, -9.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.479479 1 N dyz 11 -0.648636 1 N dxy - 12 0.600712 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.650287D+00 - MO Center= -7.1D-17, 1.0D-16, 1.8D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.399487 1 N dxz 11 0.992043 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.650287D+00 - MO Center= -1.8D-17, 1.7D-16, 1.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.876271 1 N dzz 13 0.832859 1 N dyy - 11 -0.253625 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.650287D+00 - MO Center= 6.7D-17, 1.2D-16, -1.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.991241 1 N dxx 13 -0.531623 1 N dyy - 15 -0.459618 1 N dzz 14 -0.186434 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 3.124047D+00 - MO Center= -5.2D-18, -1.7D-17, 9.7D-18, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.638619 1 N s 10 -1.264650 1 N dxx - 13 -1.264650 1 N dyy 15 -1.264650 1 N dzz - 2 1.213572 1 N s 1 -0.429182 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.566454D+01 - MO Center= 7.3D-18, 8.9D-19, -2.7D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.006063 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.052148D-01 - MO Center= 3.8D-16, 3.2D-16, 3.8D-16, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.545678 1 N s 2 0.523273 1 N s - 1 -0.234858 1 N s - - Vector 3 Occ=0.000000D+00 E= 8.286842D-02 - MO Center= -1.8D-16, -2.4D-16, 1.8D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.468617 1 N py 7 0.358480 1 N px - 9 -0.338568 1 N pz 5 0.323346 1 N py - 4 0.247351 1 N px 6 -0.233612 1 N pz - - Vector 4 Occ=0.000000D+00 E= 8.286842D-02 - MO Center= -2.1D-16, -2.8D-16, -6.3D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.589885 1 N pz 6 0.407021 1 N pz - 8 0.260390 1 N py 7 0.216729 1 N px - 5 0.179669 1 N py - - Vector 5 Occ=0.000000D+00 E= 8.286842D-02 - MO Center= -8.1D-17, 1.0D-17, 2.9D-19, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.535966 1 N px 8 -0.418728 1 N py - 4 0.369816 1 N px 5 -0.288923 1 N py - - Vector 6 Occ=0.000000D+00 E= 7.412512D-01 - MO Center= 2.3D-15, -2.1D-16, 3.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.023884 1 N s 2 -1.260827 1 N s - 10 -0.359594 1 N dxx 13 -0.359594 1 N dyy - 15 -0.359594 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.712648D-01 - MO Center= -1.0D-15, 1.3D-15, -1.0D-17, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.837767 1 N py 8 -0.740332 1 N py - 4 -0.635909 1 N px 7 0.561950 1 N px - - Vector 8 Occ=0.000000D+00 E= 7.712648D-01 - MO Center= -1.1D-16, -7.0D-17, 6.5D-17, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.756559 1 N px 7 -0.668568 1 N px - 5 0.564141 1 N py 8 -0.498529 1 N py - 6 -0.464683 1 N pz 9 0.410639 1 N pz - - Vector 9 Occ=0.000000D+00 E= 7.712648D-01 - MO Center= -1.1D-15, -9.3D-16, -3.0D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.943559 1 N pz 9 -0.833819 1 N pz - 4 0.360285 1 N px 7 -0.318383 1 N px - 5 0.294038 1 N py 8 -0.259840 1 N py - - Vector 10 Occ=0.000000D+00 E= 1.808151D+00 - MO Center= -7.5D-17, 2.4D-16, -2.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -1.272136 1 N dxz 11 1.159092 1 N dxy - 14 0.192885 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.808151D+00 - MO Center= -3.5D-17, -1.3D-16, -3.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.456895 1 N dyz 12 0.738425 1 N dxz - 11 0.565584 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.808151D+00 - MO Center= -9.1D-17, 3.5D-17, 7.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.154200 1 N dxy 12 0.913732 1 N dxz - 14 -0.903218 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.808151D+00 - MO Center= 5.2D-17, 6.7D-18, -5.2D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.983216 1 N dzz 10 -0.646776 1 N dxx - 13 -0.336440 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.808151D+00 - MO Center= -3.5D-17, -1.1D-17, -7.9D-19, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.937505 1 N dyy 10 -0.758760 1 N dxx - 15 -0.178746 1 N dzz 14 -0.154704 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 3.194229D+00 - MO Center= 1.4D-17, 1.1D-17, 6.3D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.587563 1 N s 2 1.255227 1 N s - 10 -1.254902 1 N dxx 13 -1.254902 1 N dyy - 15 -1.254902 1 N dzz 1 -0.430128 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 9 7 8 6 10 - overlap 1.000 0.998 0.645 0.734 0.842 0.755 0.936 0.748 0.998 0.878 - - - alpha 11 12 13 14 15 - beta 11 12 13 14 15 - overlap 0.739 0.832 0.776 0.769 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7542 (Exact = 3.7500) - - - Task times cpu: 0.8s wall: 0.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PKZB Correlation (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 34.6 - Time prior to 1st pass: 34.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5226765212 -5.45D+01 2.19D-02 1.10D-01 34.8 - 2.60D-03 4.86D-03 - d= 0,ls=0.0,diis 2 -54.5680404091 -4.54D-02 1.52D-03 2.37D-03 34.9 - 4.54D-03 7.79D-03 - d= 0,ls=0.0,diis 3 -54.5704365276 -2.40D-03 1.57D-03 2.65D-04 35.1 - 2.60D-03 7.39D-04 - d= 0,ls=0.0,diis 4 -54.5709133399 -4.77D-04 2.06D-04 6.49D-06 35.2 - 3.50D-04 7.09D-06 - d= 0,ls=0.0,diis 5 -54.5709196605 -6.32D-06 1.65D-05 6.10D-08 35.4 - 8.53D-06 7.10D-09 - d= 0,ls=0.0,diis 6 -54.5709196825 -2.20D-08 1.78D-06 5.05D-10 35.5 - 8.46D-07 6.99D-11 - - - Total DFT energy = -54.570919682487 - One electron energy = -74.004904028037 - Coulomb energy = 26.205828165132 - Exchange-Corr. energy = -6.771843819582 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999444755 - - Total iterative time = 0.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.568253D+01 - MO Center= 8.3D-17, 2.6D-14, 8.2D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001346 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.182901D+00 - MO Center= 6.2D-14, 2.1D-11, 6.2D-14, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.610163 1 N s 3 0.449850 1 N s - 1 -0.250455 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.905427D-01 - MO Center= -3.0D-14, -2.0D-11, -5.5D-14, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.790581 1 N py 8 0.334892 1 N py - - Vector 4 Occ=1.000000D+00 E=-5.905427D-01 - MO Center= -4.0D-15, 4.1D-12, 2.5D-14, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.594777 1 N px 6 -0.520830 1 N pz - 7 0.251949 1 N px 9 -0.220625 1 N pz - - Vector 5 Occ=1.000000D+00 E=-5.905427D-01 - MO Center= -4.2D-15, 4.1D-12, -6.7D-15, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.594774 1 N pz 4 0.520828 1 N px - 9 0.251947 1 N pz 7 0.220624 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.842739D-01 - MO Center= 4.1D-13, -4.8D-13, 5.3D-13, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.869993 1 N pz 7 0.676634 1 N px - 6 -0.661303 1 N pz 4 -0.514326 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.842739D-01 - MO Center= 2.8D-14, -4.8D-13, -2.4D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.869994 1 N px 9 -0.676635 1 N pz - 4 -0.661304 1 N px 6 0.514326 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.842739D-01 - MO Center= -7.9D-14, 1.1D-10, -1.5D-13, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.102144 1 N py 5 -0.837766 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.664308D-01 - MO Center= -3.5D-13, -1.1D-10, -3.5D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.025226 1 N s 2 -1.249467 1 N s - 10 -0.337688 1 N dxx 13 -0.337688 1 N dyy - 15 -0.337688 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.659941D+00 - MO Center= -1.2D-13, -3.5D-12, 3.6D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.652506 1 N dxy 14 0.483485 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.659941D+00 - MO Center= -1.6D-13, -3.6D-12, 1.2D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.646696 1 N dyz 11 -0.479722 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.659941D+00 - MO Center= 6.7D-14, -4.7D-12, -2.1D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.981324 1 N dyy 15 -0.607449 1 N dzz - 10 -0.373875 1 N dxx 14 0.232946 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.659941D+00 - MO Center= 2.0D-14, -3.9D-14, -3.5D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.687185 1 N dxz 10 -0.190274 1 N dxx - 11 0.167566 1 N dxy 15 0.159245 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.659941D+00 - MO Center= 1.6D-13, -9.7D-14, 5.3D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.904675 1 N dxx 15 -0.769970 1 N dzz - 12 0.363592 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 3.109772D+00 - MO Center= 2.2D-15, 7.8D-13, 2.2D-15, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.615702 1 N s 10 -1.260987 1 N dxx - 13 -1.260987 1 N dyy 15 -1.260987 1 N dzz - 2 1.227192 1 N s 1 -0.432574 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.559272D+01 - MO Center= 4.3D-17, 1.4D-14, 4.5D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.003983 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.935461D-01 - MO Center= -9.8D-14, -3.5D-11, -9.8D-14, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.552944 1 N s 2 0.524430 1 N s - 1 -0.238086 1 N s - - Vector 3 Occ=0.000000D+00 E= 8.653011D-02 - MO Center= 1.4D-14, -6.5D-13, 1.4D-13, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.647958 1 N pz 6 0.498353 1 N pz - - Vector 4 Occ=0.000000D+00 E= 8.653011D-02 - MO Center= 1.1D-13, -6.5D-13, -1.3D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.647958 1 N px 4 0.498353 1 N px - - Vector 5 Occ=0.000000D+00 E= 8.653011D-02 - MO Center= -8.9D-16, 4.0D-11, -9.9D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.651633 1 N py 5 0.501180 1 N py - - Vector 6 Occ=0.000000D+00 E= 7.393218D-01 - MO Center= -5.4D-13, -5.4D-10, -5.3D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.021647 1 N s 2 -1.262744 1 N s - 10 -0.358534 1 N dxx 13 -0.358534 1 N dyy - 15 -0.358534 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.580804D-01 - MO Center= -9.9D-14, -5.1D-14, 3.2D-13, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.990201 1 N pz 9 -0.906864 1 N pz - 4 -0.308544 1 N px 7 0.282577 1 N px - - Vector 8 Occ=0.000000D+00 E= 7.580804D-01 - MO Center= 6.0D-13, -5.1D-14, 1.9D-13, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.990201 1 N px 7 -0.906864 1 N px - 6 0.308544 1 N pz 9 -0.282577 1 N pz - - Vector 9 Occ=0.000000D+00 E= 7.580804D-01 - MO Center= 9.9D-15, 5.3D-10, 1.6D-15, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.037158 1 N py 8 -0.949870 1 N py - - Vector 10 Occ=0.000000D+00 E= 1.796604D+00 - MO Center= 9.4D-15, 3.6D-16, 6.2D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.730491 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.796604D+00 - MO Center= 2.7D-14, 3.4D-15, 3.7D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.874162 1 N dzz 10 0.852664 1 N dxx - - Vector 12 Occ=0.000000D+00 E= 1.796604D+00 - MO Center= -2.4D-14, 7.0D-13, -4.2D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.723174 1 N dxy 14 0.164214 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.796604D+00 - MO Center= -1.1D-14, 7.0D-13, -3.4D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.721822 1 N dyz 11 -0.160988 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.796604D+00 - MO Center= 1.2D-15, 9.4D-13, -2.1D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.999630 1 N dyy 10 -0.519269 1 N dxx - 15 -0.480361 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 3.142123D+00 - MO Center= -2.2D-15, -8.8D-14, -2.2D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.587937 1 N s 2 1.252905 1 N s - 10 -1.255265 1 N dxx 13 -1.255265 1 N dyy - 15 -1.255265 1 N dzz 1 -0.433052 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 8 7 9 6 12 - overlap 1.000 0.998 0.953 0.780 0.780 0.783 0.783 0.953 0.998 0.974 - - - alpha 11 12 13 14 15 - beta 13 14 10 11 15 - overlap 0.967 0.977 0.981 0.967 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7535 (Exact = 3.7500) - - - Task times cpu: 0.9s wall: 1.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 TPSS Correlation (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 35.6 - Time prior to 1st pass: 35.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5215097337 -5.45D+01 2.22D-02 1.13D-01 35.8 - 1.92D-03 4.75D-03 - d= 0,ls=0.0,diis 2 -54.5684953674 -4.70D-02 1.55D-03 2.37D-03 35.9 - 4.68D-03 8.15D-03 - d= 0,ls=0.0,diis 3 -54.5709856958 -2.49D-03 1.55D-03 2.63D-04 36.1 - 2.48D-03 7.12D-04 - d= 0,ls=0.0,diis 4 -54.5714299252 -4.44D-04 1.64D-04 4.88D-06 36.2 - 2.56D-04 4.24D-06 - d= 0,ls=0.0,diis 5 -54.5714337449 -3.82D-06 1.41D-05 4.65D-08 36.4 - 5.34D-06 4.00D-09 - d= 0,ls=0.0,diis 6 -54.5714337606 -1.57D-08 1.52D-06 3.47D-10 36.5 - 4.83D-07 3.17D-11 - - - Total DFT energy = -54.571433760640 - One electron energy = -74.007706881061 - Coulomb energy = 26.209924455566 - Exchange-Corr. energy = -6.773651335144 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999450712 - - Total iterative time = 1.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.567776D+01 - MO Center= -1.5D-17, 1.9D-14, 8.0D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001326 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.187573D+00 - MO Center= -2.7D-15, 1.6D-11, -2.7D-15, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.610978 1 N s 3 0.448049 1 N s - 1 -0.250471 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.940718D-01 - MO Center= 7.1D-16, -1.6D-11, 7.7D-16, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.791905 1 N py 8 0.333155 1 N py - - Vector 4 Occ=1.000000D+00 E=-5.940718D-01 - MO Center= 1.5D-15, 3.0D-12, 1.2D-15, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.577101 1 N px 6 0.542280 1 N pz - 7 0.242787 1 N px 9 0.228138 1 N pz - - Vector 5 Occ=1.000000D+00 E=-5.940718D-01 - MO Center= -4.6D-16, 3.0D-12, -4.7D-16, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.577101 1 N pz 4 0.542280 1 N px - 9 -0.242787 1 N pz 7 0.228138 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.845120D-01 - MO Center= 5.7D-13, -3.5D-13, -8.7D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.089879 1 N px 4 -0.826815 1 N px - 9 -0.167303 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.845120D-01 - MO Center= 2.5D-14, -3.6D-13, 1.6D-13, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.089905 1 N pz 6 -0.826835 1 N pz - 7 0.167291 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.845120D-01 - MO Center= -6.1D-13, 8.4D-11, -9.0D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.102643 1 N py 5 -0.836498 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.672135D-01 - MO Center= 1.5D-14, -8.2D-11, 1.4D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.024980 1 N s 2 -1.249443 1 N s - 10 -0.337210 1 N dxx 13 -0.337210 1 N dyy - 15 -0.337210 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.658482D+00 - MO Center= 3.3D-13, -2.7D-12, 3.1D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.534736 1 N dyz 11 0.623895 1 N dxy - 13 -0.281670 1 N dyy 15 0.185869 1 N dzz - - Vector 11 Occ=0.000000D+00 E= 1.658482D+00 - MO Center= -4.1D-13, -2.6D-12, 4.7D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.583846 1 N dxy 14 -0.566466 1 N dyz - 12 -0.287200 1 N dxz 13 0.170871 1 N dyy - - Vector 12 Occ=0.000000D+00 E= 1.658482D+00 - MO Center= 1.1D-13, -3.4D-12, -4.0D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.939084 1 N dyy 14 0.567511 1 N dyz - 15 -0.540887 1 N dzz 10 -0.398197 1 N dxx - - Vector 13 Occ=0.000000D+00 E= 1.658482D+00 - MO Center= 6.3D-14, -8.1D-14, -4.3D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.688710 1 N dxz 11 0.294600 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.658482D+00 - MO Center= -9.7D-14, -3.3D-14, 5.0D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.898624 1 N dxx 15 -0.808415 1 N dzz - 12 0.236784 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 3.110592D+00 - MO Center= -4.7D-17, 5.3D-13, -3.9D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.616511 1 N s 10 -1.261110 1 N dxx - 13 -1.261110 1 N dyy 15 -1.261110 1 N dzz - 2 1.226811 1 N s 1 -0.432612 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.558460D+01 - MO Center= 9.4D-18, 1.1D-14, -1.3D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.004060 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.873240D-01 - MO Center= 4.2D-15, -2.6D-11, 4.2D-15, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.562033 1 N s 2 0.517770 1 N s - 1 -0.237787 1 N s - - Vector 3 Occ=0.000000D+00 E= 9.277890D-02 - MO Center= -5.2D-15, -3.4D-13, -5.6D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.489066 1 N pz 7 0.452083 1 N px - 6 0.356401 1 N pz 4 0.329450 1 N px - - Vector 4 Occ=0.000000D+00 E= 9.277890D-02 - MO Center= -3.5D-16, -3.4D-13, 3.1D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.489066 1 N px 9 -0.452083 1 N pz - 4 0.356401 1 N px 6 -0.329450 1 N pz - - Vector 5 Occ=0.000000D+00 E= 9.277890D-02 - MO Center= -4.6D-17, 3.1D-11, -3.3D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.666007 1 N py 5 0.485345 1 N py - - Vector 6 Occ=0.000000D+00 E= 7.406263D-01 - MO Center= 1.2D-14, -2.5D-10, 1.7D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.027291 1 N s 2 -1.258644 1 N s - 10 -0.365167 1 N dxx 13 -0.365167 1 N dyy - 15 -0.365167 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.702675D-01 - MO Center= -1.5D-14, -4.8D-14, -6.0D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.043871 1 N px 7 -0.939136 1 N px - - Vector 8 Occ=0.000000D+00 E= 7.702675D-01 - MO Center= 6.2D-16, -4.8D-14, -1.6D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.043871 1 N pz 9 -0.939136 1 N pz - - Vector 9 Occ=0.000000D+00 E= 7.702675D-01 - MO Center= 3.6D-15, 2.4D-10, 1.0D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.044662 1 N py 8 -0.939847 1 N py - - Vector 10 Occ=0.000000D+00 E= 1.830410D+00 - MO Center= -1.3D-14, 6.6D-16, 5.3D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.730203 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.830410D+00 - MO Center= -1.3D-14, 8.2D-16, 1.2D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.865803 1 N dxx 15 -0.863993 1 N dzz - - Vector 12 Occ=0.000000D+00 E= 1.830410D+00 - MO Center= 2.1D-14, 3.8D-13, -3.9D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.460093 1 N dxy 14 0.927097 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.830410D+00 - MO Center= 7.0D-15, 3.8D-13, -5.0D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.459321 1 N dyz 11 -0.929453 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.830410D+00 - MO Center= -2.2D-15, 5.1D-13, -8.5D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.999103 1 N dyy 10 -0.499584 1 N dxx - 15 -0.499519 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 3.198720D+00 - MO Center= 6.6D-17, 5.7D-14, 5.6D-17, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.577514 1 N s 2 1.259779 1 N s - 10 -1.253354 1 N dxx 13 -1.253354 1 N dyy - 15 -1.253354 1 N dzz 1 -0.433131 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 7 8 9 6 12 - overlap 1.000 0.998 0.948 0.946 0.946 0.931 0.931 0.948 0.998 0.767 - - - alpha 11 12 13 14 15 - beta 13 14 10 11 15 - overlap 0.768 0.926 0.979 0.985 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7542 (Exact = 3.7500) - - - Task times cpu: 1.0s wall: 1.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M05 Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 36.6 - Time prior to 1st pass: 36.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.4960686688 -5.45D+01 2.32D-02 1.26D-01 36.7 - 1.66D-03 2.50D-03 - d= 0,ls=0.0,diis 2 -54.5481811051 -5.21D-02 1.49D-03 1.93D-03 36.9 - 5.44D-03 1.00D-02 - d= 0,ls=0.0,diis 3 -54.5512950934 -3.11D-03 1.60D-03 3.01D-04 37.0 - 3.30D-03 8.19D-04 - d= 0,ls=0.0,diis 4 -54.5518903966 -5.95D-04 2.35D-04 7.85D-06 37.1 - 6.82D-04 2.49D-05 - d= 0,ls=0.0,diis 5 -54.5519041971 -1.38D-05 1.03D-05 2.70D-08 37.3 - 3.02D-05 4.95D-08 - d= 0,ls=0.0,diis 6 -54.5519042259 -2.88D-08 1.52D-06 4.43D-10 37.4 - 5.77D-07 4.29D-11 - - - Total DFT energy = -54.551904225916 - One electron energy = -74.034383150585 - Coulomb energy = 26.244438482517 - Exchange-Corr. energy = -6.761959557848 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999471578 - - Total iterative time = 0.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.567304D+01 - MO Center= 3.6D-17, 1.3D-17, -1.4D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001772 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.187793D+00 - MO Center= 1.0D-14, 1.0D-14, 1.1D-14, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.622101 1 N s 3 0.434475 1 N s - 1 -0.250736 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.838475D-01 - MO Center= -1.0D-14, -1.2D-14, -5.8D-15, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.560619 1 N py 4 0.477461 1 N px - 6 0.303686 1 N pz 8 0.230156 1 N py - 7 0.196017 1 N px - - Vector 4 Occ=1.000000D+00 E=-5.838475D-01 - MO Center= 1.7D-15, 4.6D-15, -2.3D-15, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.681484 1 N pz 5 -0.409642 1 N py - 9 0.279776 1 N pz 8 -0.168174 1 N py - - Vector 5 Occ=1.000000D+00 E=-5.838475D-01 - MO Center= 2.4D-15, 1.8D-15, 1.9D-15, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.635814 1 N px 5 -0.390368 1 N py - 6 -0.279000 1 N pz 7 0.261027 1 N px - 8 -0.160261 1 N py - - Vector 6 Occ=0.000000D+00 E= 6.026442D-01 - MO Center= -2.8D-15, 3.0D-15, -6.4D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.871786 1 N py 7 -0.670751 1 N px - 5 -0.656775 1 N py 4 0.505322 1 N px - - Vector 7 Occ=0.000000D+00 E= 6.026442D-01 - MO Center= 2.9D-14, 2.0D-14, -2.0D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.797749 1 N px 4 -0.600998 1 N px - 8 0.553312 1 N py 9 -0.526670 1 N pz - 5 -0.416847 1 N py 6 0.396776 1 N pz - - Vector 8 Occ=0.000000D+00 E= 6.026442D-01 - MO Center= 2.9D-14, 3.1D-14, 7.6D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.965680 1 N pz 6 -0.727511 1 N pz - 8 0.392140 1 N py 7 0.365552 1 N px - 5 -0.295425 1 N py 4 -0.275395 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.860990D-01 - MO Center= -5.4D-14, -5.3D-14, -5.4D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.029803 1 N s 2 -1.243616 1 N s - 10 -0.338214 1 N dxx 13 -0.338214 1 N dyy - 15 -0.338214 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.678787D+00 - MO Center= -2.0D-15, -5.6D-16, -1.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.426786 1 N dxy 12 -0.890116 1 N dxz - 14 0.405778 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.678787D+00 - MO Center= 1.5D-16, -1.6D-15, -1.3D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.614284 1 N dyz 11 -0.402729 1 N dxy - 13 -0.265202 1 N dyy 15 0.198825 1 N dzz - - Vector 12 Occ=0.000000D+00 E= 1.678787D+00 - MO Center= -1.5D-15, -8.3D-16, -2.5D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.308766 1 N dxz 11 0.862117 1 N dxy - 15 0.422580 1 N dzz 13 -0.256351 1 N dyy - 10 -0.166229 1 N dxx - - Vector 13 Occ=0.000000D+00 E= 1.678787D+00 - MO Center= -2.4D-17, -2.0D-15, -1.2D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.797746 1 N dyy 15 -0.724620 1 N dzz - 12 0.638814 1 N dxz 14 0.471193 1 N dyz - 11 0.190401 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.678787D+00 - MO Center= -2.6D-15, -7.5D-16, -9.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.980795 1 N dxx 15 -0.504362 1 N dzz - 13 -0.476433 1 N dyy 12 0.288765 1 N dxz - 11 0.150307 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 3.146599D+00 - MO Center= 2.4D-16, 2.3D-16, 2.4D-16, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.614160 1 N s 10 -1.260824 1 N dxx - 13 -1.260824 1 N dyy 15 -1.260824 1 N dzz - 2 1.227137 1 N s 1 -0.431597 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.560520D+01 - MO Center= 2.4D-17, 1.8D-17, 5.0D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.003340 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.044058D-01 - MO Center= -1.6D-14, -1.6D-14, -1.6D-14, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.601298 1 N s 2 0.498853 1 N s - 1 -0.239116 1 N s - - Vector 3 Occ=0.000000D+00 E= 7.383413D-02 - MO Center= -1.4D-15, -1.9D-15, 8.2D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.604192 1 N pz 6 0.459694 1 N pz - 8 -0.196830 1 N py 7 -0.156945 1 N px - - Vector 4 Occ=0.000000D+00 E= 7.383413D-02 - MO Center= 2.4D-14, 2.5D-14, 1.4D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.435614 1 N py 7 0.419233 1 N px - 5 0.331433 1 N py 4 0.318969 1 N px - 9 0.250811 1 N pz 6 0.190828 1 N pz - - Vector 5 Occ=0.000000D+00 E= 7.383413D-02 - MO Center= 7.3D-16, 4.1D-16, 6.8D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.477529 1 N px 8 -0.447124 1 N py - 4 0.363324 1 N px 5 -0.340191 1 N py - - Vector 6 Occ=0.000000D+00 E= 7.234864D-01 - MO Center= -6.5D-14, -6.6D-14, -6.5D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.997778 1 N s 2 -1.282765 1 N s - 10 -0.349860 1 N dxx 13 -0.349860 1 N dyy - 15 -0.349860 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.718902D-01 - MO Center= 7.3D-14, 7.0D-15, 1.5D-14, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.012347 1 N px 7 -0.923831 1 N px - 6 0.210919 1 N pz 9 -0.192477 1 N pz - - Vector 8 Occ=0.000000D+00 E= 7.718902D-01 - MO Center= -1.3D-14, 5.9D-14, 3.5D-14, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.877595 1 N py 8 -0.800861 1 N py - 6 0.520933 1 N pz 9 -0.475385 1 N pz - 4 -0.193209 1 N px 7 0.176315 1 N px - - Vector 9 Occ=0.000000D+00 E= 7.718902D-01 - MO Center= -1.4D-15, -5.8D-15, 9.2D-15, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.873507 1 N pz 9 -0.797131 1 N pz - 5 -0.546956 1 N py 8 0.499132 1 N py - - Vector 10 Occ=0.000000D+00 E= 1.849146D+00 - MO Center= -7.9D-16, -3.9D-16, -3.9D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.377322 1 N dxy 12 1.020466 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.849146D+00 - MO Center= -6.4D-16, -2.7D-17, 1.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.395671 1 N dxz 11 -1.003218 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.849146D+00 - MO Center= 3.7D-17, -4.4D-16, -5.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.701716 1 N dyz 11 -0.163905 1 N dxy - 10 -0.152575 1 N dxx - - Vector 13 Occ=0.000000D+00 E= 1.849146D+00 - MO Center= -8.9D-16, -1.6D-16, -7.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.977402 1 N dxx 15 -0.492529 1 N dzz - 13 -0.484873 1 N dyy 14 0.284269 1 N dyz - 11 0.220833 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.849146D+00 - MO Center= -6.2D-18, -4.2D-16, -5.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.864449 1 N dyy 15 -0.858105 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 3.227429D+00 - MO Center= 8.2D-16, 8.1D-16, 8.2D-16, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.600530 1 N s 10 -1.257718 1 N dxx - 13 -1.257718 1 N dyy 15 -1.257718 1 N dzz - 2 1.242993 1 N s 1 -0.433158 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 8 9 8 6 11 - overlap 1.000 0.996 0.949 0.884 0.883 0.698 0.717 0.643 0.996 0.898 - - - alpha 11 12 13 14 15 - beta 12 10 14 13 15 - overlap 0.915 0.892 0.889 0.955 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7580 (Exact = 3.7500) - - - Task times cpu: 0.8s wall: 0.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M05-2X Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 37.4 - Time prior to 1st pass: 37.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5314929677 -5.45D+01 2.32D-02 1.25D-01 37.6 - 5.43D-03 8.70D-03 - d= 0,ls=0.0,diis 2 -54.5850756812 -5.36D-02 2.00D-03 3.18D-03 37.7 - 5.86D-03 1.04D-02 - d= 0,ls=0.0,diis 3 -54.5884428081 -3.37D-03 1.92D-03 4.21D-04 37.8 - 2.30D-03 6.44D-04 - d= 0,ls=0.0,diis 4 -54.5889102733 -4.67D-04 8.90D-05 1.67D-06 38.0 - 8.64D-05 1.88D-06 - d= 0,ls=0.0,diis 5 -54.5889111773 -9.04D-07 1.11D-05 2.44D-08 38.1 - 1.64D-06 1.42D-09 - d= 0,ls=0.0,diis 6 -54.5889111861 -8.82D-09 1.45D-06 3.97D-10 38.2 - 6.84D-07 1.52D-11 - - - Total DFT energy = -54.588911186102 - One electron energy = -74.038206141978 - Coulomb energy = 26.247494109104 - Exchange-Corr. energy = -6.798199153228 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999483715 - - Total iterative time = 0.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.568379D+01 - MO Center= 1.1D-17, 8.5D-18, 4.0D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000898 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.173641D+00 - MO Center= 1.8D-14, 1.8D-14, 1.8D-14, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.609629 1 N s 3 0.458600 1 N s - 1 -0.251807 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.917415D-01 - MO Center= 9.1D-15, -9.7D-15, -8.8D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.702864 1 N py 4 -0.332305 1 N px - 8 0.284513 1 N py 6 0.185079 1 N pz - - Vector 4 Occ=1.000000D+00 E=-5.917415D-01 - MO Center= 4.6D-15, 5.2D-15, -1.9D-15, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.713553 1 N pz 5 -0.289194 1 N py - 9 0.288840 1 N pz 4 -0.214262 1 N px - - Vector 5 Occ=1.000000D+00 E=-5.917415D-01 - MO Center= -2.6D-14, -7.2D-15, -9.6D-15, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.694524 1 N px 6 0.308686 1 N pz - 7 0.281137 1 N px 5 0.247079 1 N py - - Vector 6 Occ=0.000000D+00 E= 6.004847D-01 - MO Center= 9.2D-15, 8.0D-14, -1.2D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.086850 1 N py 5 -0.815539 1 N py - 9 -0.156885 1 N pz - - Vector 7 Occ=0.000000D+00 E= 6.004847D-01 - MO Center= 2.8D-14, -5.4D-15, -1.2D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.007228 1 N px 4 -0.755794 1 N px - 9 -0.419108 1 N pz 6 0.314486 1 N pz - 8 -0.179062 1 N py - - Vector 8 Occ=0.000000D+00 E= 6.004847D-01 - MO Center= 4.8D-14, 1.0D-14, 1.1D-13, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.010920 1 N pz 6 -0.758564 1 N pz - 7 0.437432 1 N px 4 -0.328236 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.821710D-01 - MO Center= -8.2D-14, -8.2D-14, -8.4D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.005981 1 N s 2 -1.264587 1 N s - 10 -0.323678 1 N dxx 13 -0.323678 1 N dyy - 15 -0.323678 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.664429D+00 - MO Center= -2.5D-15, -1.9D-15, 1.1D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.412869 1 N dxy 12 -0.813026 1 N dxz - 14 -0.581127 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.664429D+00 - MO Center= -2.4D-16, -1.8D-15, -2.8D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.606069 1 N dyz 11 0.470414 1 N dxy - 12 -0.348624 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.664429D+00 - MO Center= -2.9D-15, -2.0D-15, -3.5D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.487616 1 N dxz 11 0.877395 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.664429D+00 - MO Center= -9.5D-17, -2.7D-15, -2.6D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.872944 1 N dzz 13 0.831813 1 N dyy - 14 0.283393 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.664429D+00 - MO Center= -3.6D-15, -1.0D-15, -8.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.997811 1 N dxx 13 -0.531545 1 N dyy - 15 -0.466266 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 3.107607D+00 - MO Center= 6.8D-16, 6.7D-16, 6.8D-16, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.637114 1 N s 10 -1.264694 1 N dxx - 13 -1.264694 1 N dyy 15 -1.264694 1 N dzz - 2 1.211878 1 N s 1 -0.432380 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.559983D+01 - MO Center= 8.8D-18, 1.2D-17, 8.3D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.003349 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.930599D-01 - MO Center= -2.5D-14, -2.5D-14, -2.5D-14, r^2= 6.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.620609 1 N s 2 0.500366 1 N s - 1 -0.241340 1 N s - - Vector 3 Occ=0.000000D+00 E= 7.416879D-02 - MO Center= 2.3D-14, 5.0D-14, 1.2D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.594679 1 N py 5 0.428611 1 N py - 7 0.272509 1 N px 4 0.196409 1 N px - - Vector 4 Occ=0.000000D+00 E= 7.416879D-02 - MO Center= -2.3D-15, -5.0D-15, 2.6D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.654143 1 N pz 6 0.471470 1 N pz - - Vector 5 Occ=0.000000D+00 E= 7.416879D-02 - MO Center= 1.7D-14, -7.6D-15, -6.0D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.608035 1 N px 4 0.438238 1 N px - 8 -0.278805 1 N py 5 -0.200947 1 N py - - Vector 6 Occ=0.000000D+00 E= 7.183255D-01 - MO Center= -4.7D-14, -4.7D-14, -4.8D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.007291 1 N s 2 -1.275411 1 N s - 10 -0.359632 1 N dxx 13 -0.359632 1 N dyy - 15 -0.359632 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.556057D-01 - MO Center= 1.6D-14, 4.7D-14, 2.6D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.872454 1 N py 8 -0.782074 1 N py - 6 0.491097 1 N pz 9 -0.440223 1 N pz - 4 0.303469 1 N px 7 -0.272032 1 N px - - Vector 8 Occ=0.000000D+00 E= 7.556057D-01 - MO Center= 3.8D-15, 6.0D-16, -3.7D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.758675 1 N px 6 -0.707660 1 N pz - 7 -0.680082 1 N px 9 0.634352 1 N pz - - Vector 9 Occ=0.000000D+00 E= 7.556057D-01 - MO Center= 1.5D-14, -1.3D-14, 1.3D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.653273 1 N px 6 0.593705 1 N pz - 7 -0.585599 1 N px 5 -0.561422 1 N py - 9 -0.532202 1 N pz 8 0.503263 1 N py - - Vector 10 Occ=0.000000D+00 E= 1.856869D+00 - MO Center= -2.5D-16, -9.9D-17, -3.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.640038 1 N dxy 12 0.300171 1 N dxz - 10 0.268229 1 N dxx 13 -0.157774 1 N dyy - - Vector 11 Occ=0.000000D+00 E= 1.856869D+00 - MO Center= 3.2D-16, 3.5D-17, 3.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.631759 1 N dxz 14 0.493025 1 N dyz - 11 -0.303828 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.856869D+00 - MO Center= 9.6D-18, 1.2D-16, -1.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.538125 1 N dyz 12 -0.458515 1 N dxz - 15 -0.369643 1 N dzz 10 0.235821 1 N dxx - - Vector 13 Occ=0.000000D+00 E= 1.856869D+00 - MO Center= 1.3D-16, 2.4D-17, 7.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.875887 1 N dxx 15 -0.670947 1 N dzz - 14 -0.535526 1 N dyz 11 -0.423745 1 N dxy - 13 -0.204940 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.856869D+00 - MO Center= 3.6D-17, 1.5D-16, 8.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.956646 1 N dyy 15 -0.632773 1 N dzz - 10 -0.323873 1 N dxx 14 -0.319708 1 N dyz - 11 0.186502 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 3.184971D+00 - MO Center= -2.1D-16, -2.1D-16, -2.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.581139 1 N s 2 1.249933 1 N s - 10 -1.254885 1 N dxx 13 -1.254885 1 N dyy - 15 -1.254885 1 N dzz 1 -0.432128 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 7 8 9 6 10 - overlap 1.000 0.997 0.703 0.912 0.670 0.743 0.847 0.680 0.996 0.688 - - - alpha 11 12 13 14 15 - beta 12 11 14 13 15 - overlap 0.822 0.728 0.867 0.876 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7569 (Exact = 3.7500) - - - Task times cpu: 0.8s wall: 0.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06 Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 38.3 - Time prior to 1st pass: 38.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5538509066 -5.46D+01 2.36D-02 1.24D-01 38.5 - 2.00D-03 5.75D-03 - d= 0,ls=0.0,diis 2 -54.6026029159 -4.88D-02 1.26D-03 1.93D-03 38.6 - 4.99D-03 9.71D-03 - d= 0,ls=0.0,diis 3 -54.6052215059 -2.62D-03 1.33D-03 1.96D-04 38.8 - 2.65D-03 6.30D-04 - d= 0,ls=0.0,diis 4 -54.6056267626 -4.05D-04 1.55D-04 4.00D-06 39.0 - 3.24D-04 5.80D-06 - d= 0,ls=0.0,diis 5 -54.6056310429 -4.28D-06 9.52D-06 2.40D-08 39.1 - 1.31D-05 1.07D-08 - d= 0,ls=0.0,diis 6 -54.6056310540 -1.11D-08 1.41D-06 3.36D-10 39.3 - 1.63D-07 1.46D-11 - - - Total DFT energy = -54.605631053996 - One electron energy = -74.015266843250 - Coulomb energy = 26.220860968290 - Exchange-Corr. energy = -6.811225179036 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999448922 - - Total iterative time = 1.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.568799D+01 - MO Center= -9.7D-18, -2.2D-17, -4.9D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.002186 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.162202D+00 - MO Center= -1.4D-14, -1.3D-14, -1.3D-14, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.619304 1 N s 3 0.445389 1 N s - 1 -0.250417 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.762807D-01 - MO Center= -2.8D-15, -2.4D-15, -2.3D-15, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.630114 1 N px 6 -0.413071 1 N pz - 7 0.265684 1 N px 5 -0.242408 1 N py - 9 -0.174169 1 N pz - - Vector 4 Occ=1.000000D+00 E=-5.762807D-01 - MO Center= 1.4D-14, 9.3D-15, 1.5D-14, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.521972 1 N pz 4 0.478303 1 N px - 5 0.353843 1 N py 9 0.220086 1 N pz - 7 0.201674 1 N px - - Vector 5 Occ=1.000000D+00 E=-5.762807D-01 - MO Center= -2.6D-15, 8.3D-16, -4.7D-15, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.665182 1 N py 6 -0.428195 1 N pz - 8 0.280470 1 N py 9 -0.180546 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.633038D-01 - MO Center= 2.5D-14, -4.4D-14, -4.9D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.770016 1 N pz 8 0.689397 1 N py - 6 -0.584531 1 N pz 5 -0.523332 1 N py - 7 -0.383818 1 N px 4 0.291362 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.633038D-01 - MO Center= -9.6D-14, -4.0D-14, -1.1D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.009331 1 N px 4 -0.766199 1 N px - 8 0.426742 1 N py 5 -0.323947 1 N py - - Vector 8 Occ=0.000000D+00 E= 5.633038D-01 - MO Center= -3.5D-15, 1.3D-14, -1.3D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.779700 1 N pz 8 0.747082 1 N py - 6 0.591883 1 N pz 5 -0.567122 1 N py - 7 -0.222360 1 N px 4 0.168797 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.566591D-01 - MO Center= 7.2D-14, 7.0D-14, 7.2D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.039953 1 N s 2 -1.236967 1 N s - 10 -0.347603 1 N dxx 13 -0.347603 1 N dyy - 15 -0.347603 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.662050D+00 - MO Center= 5.8D-16, 2.0D-15, 7.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.297002 1 N dyz 11 -0.991485 1 N dxy - 12 0.576497 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.662050D+00 - MO Center= 1.5D-15, 6.8D-16, 1.5D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.159927 1 N dxy 14 1.136818 1 N dyz - 12 -0.575499 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.662050D+00 - MO Center= 2.2D-15, 1.2D-15, 3.2D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.469422 1 N dxz 11 0.746292 1 N dxy - 13 -0.289129 1 N dyy 15 0.221298 1 N dzz - - Vector 13 Occ=0.000000D+00 E= 1.662050D+00 - MO Center= 5.3D-16, 3.1D-15, 5.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.948903 1 N dyy 15 -0.515292 1 N dzz - 10 -0.433611 1 N dxx 12 0.409568 1 N dxz - 11 0.329612 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.662050D+00 - MO Center= 2.5D-15, 1.4D-16, 1.9D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.897380 1 N dxx 15 -0.825670 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 3.071544D+00 - MO Center= -4.1D-16, -4.2D-16, -4.1D-16, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.598313 1 N s 10 -1.258303 1 N dxx - 13 -1.258303 1 N dyy 15 -1.258303 1 N dzz - 2 1.235238 1 N s 1 -0.430988 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.561293D+01 - MO Center= -7.9D-18, -2.4D-17, -2.7D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.004160 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.164260D-01 - MO Center= 2.1D-14, 2.1D-14, 2.1D-14, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.570358 1 N s 2 0.516290 1 N s - 1 -0.238233 1 N s - - Vector 3 Occ=0.000000D+00 E= 6.348992D-02 - MO Center= -2.3D-14, -2.2D-14, -3.4D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.481152 1 N pz 6 0.364198 1 N pz - 7 0.318945 1 N px 8 0.311447 1 N py - 4 0.241419 1 N px 5 0.235743 1 N py - - Vector 4 Occ=0.000000D+00 E= 6.348992D-02 - MO Center= -6.1D-15, -6.0D-15, 5.1D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.445780 1 N pz 7 -0.346698 1 N px - 6 0.337423 1 N pz 8 -0.333636 1 N py - 4 -0.262426 1 N px 5 -0.252539 1 N py - - Vector 5 Occ=0.000000D+00 E= 6.348992D-02 - MO Center= -9.2D-16, -1.6D-15, -1.3D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.471084 1 N py 7 0.456406 1 N px - 5 -0.356577 1 N py 4 0.345467 1 N px - - Vector 6 Occ=0.000000D+00 E= 6.718747D-01 - MO Center= 8.2D-14, 8.4D-14, 8.1D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.018346 1 N s 2 -1.265938 1 N s - 10 -0.359349 1 N dxx 13 -0.359349 1 N dyy - 15 -0.359349 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.440363D-01 - MO Center= -5.3D-14, 2.2D-14, -1.9D-14, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.912726 1 N px 7 -0.831500 1 N px - 5 -0.375226 1 N py 8 0.341834 1 N py - 6 0.326370 1 N pz 9 -0.297326 1 N pz - - Vector 8 Occ=0.000000D+00 E= 7.440363D-01 - MO Center= -2.2D-14, -3.1D-14, 2.6D-14, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.695428 1 N py 8 -0.633540 1 N py - 6 -0.591162 1 N pz 9 0.538553 1 N pz - 4 0.497281 1 N px 7 -0.453026 1 N px - - Vector 9 Occ=0.000000D+00 E= 7.440363D-01 - MO Center= 5.3D-16, -6.9D-14, -8.0D-14, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.790184 1 N pz 9 -0.719864 1 N pz - 5 0.675252 1 N py 8 -0.615160 1 N py - - Vector 10 Occ=0.000000D+00 E= 1.796396D+00 - MO Center= 1.4D-15, 4.9D-17, 1.1D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.607621 1 N dxz 11 -0.450169 1 N dxy - 14 0.375333 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.796396D+00 - MO Center= 6.4D-16, 1.1D-15, 1.3D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.533387 1 N dyz 11 0.792653 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.796396D+00 - MO Center= 5.5D-16, 9.3D-16, 1.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.467454 1 N dxy 14 -0.711739 1 N dyz - 12 0.565578 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.796396D+00 - MO Center= -1.6D-16, 1.4D-15, 7.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.889182 1 N dyy 15 -0.814335 1 N dzz - 12 0.282089 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.796396D+00 - MO Center= 1.5D-15, 4.5D-16, 4.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.994575 1 N dxx 15 -0.562341 1 N dzz - 13 -0.432233 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 3.211666D+00 - MO Center= -1.8D-15, -1.8D-15, -1.8D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.585976 1 N s 2 1.253054 1 N s - 10 -1.255041 1 N dxx 13 -1.255041 1 N dyy - 15 -1.255041 1 N dzz 1 -0.432452 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 9 7 8 6 12 - overlap 1.000 0.997 0.735 0.942 0.741 0.894 0.665 0.722 0.997 0.685 - - - alpha 11 12 13 14 15 - beta 11 10 13 14 15 - overlap 0.908 0.710 0.898 0.929 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7551 (Exact = 3.7500) - - - Task times cpu: 1.1s wall: 1.1s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-L Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 39.4 - Time prior to 1st pass: 39.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5463896096 -5.45D+01 2.35D-02 1.25D-01 39.5 - 6.52D-03 1.55D-02 - d= 0,ls=0.0,diis 2 -54.5981371808 -5.17D-02 1.34D-03 2.03D-03 39.7 - 6.03D-03 1.04D-02 - d= 0,ls=0.0,diis 3 -54.6011448835 -3.01D-03 1.58D-03 3.01D-04 39.9 - 1.94D-03 4.32D-04 - d= 0,ls=0.0,diis 4 -54.6014714215 -3.27D-04 8.10D-05 6.09D-07 40.0 - 1.28D-04 4.12D-06 - d= 0,ls=0.0,diis 5 -54.6014723640 -9.43D-07 1.22D-05 2.71D-08 40.2 - 5.87D-06 8.08D-09 - d= 0,ls=0.0,diis 6 -54.6014723768 -1.28D-08 8.91D-07 2.49D-10 40.4 - 3.99D-07 2.00D-11 - - - Total DFT energy = -54.601472376778 - One electron energy = -74.020198711927 - Coulomb energy = 26.227695906166 - Exchange-Corr. energy = -6.808969571017 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999462771 - - Total iterative time = 1.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.568082D+01 - MO Center= -2.2D-17, -2.0D-17, -6.6D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001639 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.171925D+00 - MO Center= -1.6D-14, -1.6D-14, -1.6D-14, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.617172 1 N s 3 0.457578 1 N s - 1 -0.252115 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.869735D-01 - MO Center= -4.1D-15, 1.4D-15, -5.0D-15, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.705253 1 N py 6 -0.321070 1 N pz - 8 0.292902 1 N py 4 -0.174766 1 N px - - Vector 4 Occ=1.000000D+00 E=-5.869735D-01 - MO Center= 9.7D-15, -1.8D-15, -7.3D-15, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.748550 1 N px 7 0.310884 1 N px - 6 -0.256875 1 N pz - - Vector 5 Occ=1.000000D+00 E=-5.869735D-01 - MO Center= 4.6D-15, 1.1D-14, 2.3D-14, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.679662 1 N pz 5 0.359067 1 N py - 9 0.282274 1 N pz 4 0.200352 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.822880D-01 - MO Center= -5.7D-16, -9.5D-14, 1.3D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.103534 1 N py 5 -0.834101 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.822880D-01 - MO Center= -1.0D-13, 1.2D-15, -8.0D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.100048 1 N px 4 -0.831466 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.822880D-01 - MO Center= 7.5D-15, -6.9D-16, -8.9D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.100022 1 N pz 6 -0.831447 1 N pz - - Vector 9 Occ=0.000000D+00 E= 6.507462D-01 - MO Center= 9.4D-14, 9.2D-14, 9.4D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.021148 1 N s 2 -1.252442 1 N s - 10 -0.334355 1 N dxx 13 -0.334355 1 N dyy - 15 -0.334355 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.667313D+00 - MO Center= -2.3D-16, 2.5D-15, 1.8D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.690498 1 N dyz 11 -0.341927 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.667313D+00 - MO Center= 2.6D-15, 7.5D-16, -1.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.476644 1 N dxy 12 -0.834474 1 N dxz - 14 0.325744 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.667313D+00 - MO Center= 2.4D-15, 1.4D-15, 3.1D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.422439 1 N dxz 11 0.817568 1 N dxy - 10 -0.273814 1 N dxx 15 0.269092 1 N dzz - - Vector 13 Occ=0.000000D+00 E= 1.667313D+00 - MO Center= 4.9D-16, 3.6D-15, 1.4D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.989142 1 N dyy 15 -0.594165 1 N dzz - 10 -0.394977 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.667313D+00 - MO Center= 2.9D-15, 4.0D-16, 2.3D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.871945 1 N dxx 15 -0.756985 1 N dzz - 12 0.524110 1 N dxz 11 0.176506 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 3.114113D+00 - MO Center= -6.4D-16, -6.3D-16, -6.4D-16, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.618636 1 N s 10 -1.261926 1 N dxx - 13 -1.261926 1 N dyy 15 -1.261926 1 N dzz - 2 1.220633 1 N s 1 -0.430877 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.559292D+01 - MO Center= -1.7D-17, -1.8D-17, -2.7D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.004049 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.940854D-01 - MO Center= 2.3D-14, 2.3D-14, 2.3D-14, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.624881 1 N s 2 0.509467 1 N s - 1 -0.242587 1 N s - - Vector 3 Occ=0.000000D+00 E= 7.460263D-02 - MO Center= -3.6D-15, 2.0D-15, 9.4D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.555480 1 N px 4 0.414429 1 N px - 8 -0.324189 1 N py 5 -0.241869 1 N py - - Vector 4 Occ=0.000000D+00 E= 7.460263D-02 - MO Center= -7.4D-15, -1.7D-14, 1.0D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.530793 1 N py 5 0.396010 1 N py - 9 -0.321019 1 N pz 6 -0.239503 1 N pz - 7 0.224748 1 N px 4 0.167679 1 N px - - Vector 5 Occ=0.000000D+00 E= 7.460263D-02 - MO Center= -2.2D-14, -1.8D-14, -4.4D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.557318 1 N pz 6 0.415800 1 N pz - 7 0.276109 1 N px 8 0.220151 1 N py - 4 0.205997 1 N px 5 0.164249 1 N py - - Vector 6 Occ=0.000000D+00 E= 6.979244D-01 - MO Center= 8.9D-14, 8.6D-14, 8.8D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.990706 1 N s 2 -1.288313 1 N s - 10 -0.345566 1 N dxx 13 -0.345566 1 N dyy - 15 -0.345566 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.551536D-01 - MO Center= 5.1D-15, -7.1D-14, -1.4D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.038585 1 N py 8 -0.941652 1 N py - - Vector 8 Occ=0.000000D+00 E= 7.551536D-01 - MO Center= -8.5D-14, -5.9D-15, -2.8D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.038295 1 N px 7 -0.941388 1 N px - - Vector 9 Occ=0.000000D+00 E= 7.551536D-01 - MO Center= 2.4D-15, 1.8D-15, -7.2D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.040621 1 N pz 9 -0.943497 1 N pz - - Vector 10 Occ=0.000000D+00 E= 1.847850D+00 - MO Center= -1.9D-16, 1.7D-17, 2.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.650797 1 N dxz 11 0.491814 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.847850D+00 - MO Center= -1.9D-16, 2.3D-16, -1.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.379801 1 N dyz 11 0.958957 1 N dxy - 12 -0.310687 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.847850D+00 - MO Center= -1.1D-16, 4.9D-17, -2.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.330264 1 N dxy 14 -1.029875 1 N dyz - 12 -0.405061 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.847850D+00 - MO Center= -3.5D-16, -1.3D-17, 3.2D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.986694 1 N dxx 13 -0.500989 1 N dyy - 15 -0.485705 1 N dzz 11 0.214082 1 N dxy - 14 0.178869 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.847850D+00 - MO Center= -3.8D-18, -1.1D-16, -1.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.863788 1 N dyy 15 -0.856743 1 N dzz - 11 0.151947 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 3.203844D+00 - MO Center= -7.9D-16, -7.8D-16, -8.0D-16, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.600303 1 N s 10 -1.258742 1 N dxx - 13 -1.258742 1 N dyy 15 -1.258742 1 N dzz - 2 1.232884 1 N s 1 -0.429429 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 7 8 9 6 12 - overlap 1.000 0.996 0.794 0.781 0.930 0.946 0.945 0.948 0.996 0.741 - - - alpha 11 12 13 14 15 - beta 11 10 14 13 15 - overlap 0.698 0.946 0.917 0.874 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7570 (Exact = 3.7500) - - - Task times cpu: 1.1s wall: 1.1s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-2X Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 40.4 - Time prior to 1st pass: 40.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5311735482 -5.45D+01 2.33D-02 1.25D-01 40.6 - 1.22D-03 5.49D-03 - d= 0,ls=0.0,diis 2 -54.5821902134 -5.10D-02 1.73D-03 2.62D-03 40.8 - 5.53D-03 1.06D-02 - d= 0,ls=0.0,diis 3 -54.5854846154 -3.29D-03 1.98D-03 3.79D-04 41.0 - 2.79D-03 1.07D-03 - d= 0,ls=0.0,diis 4 -54.5860978419 -6.13D-04 1.37D-04 4.00D-06 41.1 - 1.29D-04 1.88D-06 - d= 0,ls=0.0,diis 5 -54.5860998129 -1.97D-06 2.01D-05 7.62D-08 41.3 - 8.27D-06 1.13D-08 - d= 0,ls=0.0,diis 6 -54.5860998405 -2.76D-08 1.03D-06 1.91D-10 41.5 - 3.15D-07 3.22D-11 - - - Total DFT energy = -54.586099840500 - One electron energy = -74.036102133727 - Coulomb energy = 26.246845674449 - Exchange-Corr. energy = -6.796843381221 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999477273 - - Total iterative time = 1.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.568198D+01 - MO Center= -4.1D-17, -1.0D-17, 2.1D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001531 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.163923D+00 - MO Center= -1.8D-14, -1.8D-14, -1.8D-14, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.613452 1 N s 3 0.460608 1 N s - 1 -0.251829 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.830478D-01 - MO Center= -5.0D-16, -4.8D-15, -4.0D-15, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.679286 1 N px 5 -0.384722 1 N py - 7 0.276901 1 N px 6 -0.164837 1 N pz - 8 -0.156826 1 N py - - Vector 4 Occ=1.000000D+00 E=-5.830478D-01 - MO Center= 1.2D-14, 2.3D-14, -1.1D-15, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.685770 1 N py 4 0.403229 1 N px - 8 0.279544 1 N py 7 0.164371 1 N px - - Vector 5 Occ=1.000000D+00 E=-5.830478D-01 - MO Center= -5.1D-16, -6.7D-15, 1.6D-14, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.778269 1 N pz 9 0.317250 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.996691D-01 - MO Center= 3.3D-14, -4.4D-14, -2.8D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.790791 1 N py 5 -0.594560 1 N py - 7 -0.583587 1 N px 9 0.505144 1 N pz - 4 0.438772 1 N px 6 -0.379795 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.996691D-01 - MO Center= -1.2D-13, -7.5D-14, -1.6D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.920527 1 N px 4 -0.692103 1 N px - 8 0.597886 1 N py 5 -0.449523 1 N py - - Vector 8 Occ=0.000000D+00 E= 5.996691D-01 - MO Center= -8.9D-15, 2.5D-14, -4.9D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.974509 1 N pz 6 -0.732689 1 N pz - 8 -0.488135 1 N py 5 0.367007 1 N py - 7 0.182071 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.717864D-01 - MO Center= 9.0D-14, 9.2D-14, 9.1D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.008350 1 N s 2 -1.262604 1 N s - 10 -0.325202 1 N dxx 13 -0.325202 1 N dyy - 15 -0.325202 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.670585D+00 - MO Center= 2.9D-15, 9.7D-16, 2.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.479756 1 N dxy 12 -0.781228 1 N dxz - 14 0.441283 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.670585D+00 - MO Center= 3.5D-15, 3.2D-15, 3.4D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.271988 1 N dxz 14 1.121233 1 N dyz - 11 0.331937 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.670585D+00 - MO Center= -5.6D-16, 1.8D-15, 2.1D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.241679 1 N dyz 12 -0.872149 1 N dxz - 11 -0.829793 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.670585D+00 - MO Center= 1.5D-15, 8.9D-16, 3.7D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.992843 1 N dzz 10 -0.567227 1 N dxx - 13 -0.425615 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.670585D+00 - MO Center= 2.5D-15, 3.4D-15, -1.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 -0.903021 1 N dyy 10 0.821438 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 3.114629D+00 - MO Center= -9.8D-16, -9.6D-16, -9.7D-16, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.633638 1 N s 10 -1.264315 1 N dxx - 13 -1.264315 1 N dyy 15 -1.264315 1 N dzz - 2 1.212011 1 N s 1 -0.431008 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.560249D+01 - MO Center= -8.9D-18, -1.4D-17, -2.5D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.004382 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.939336D-01 - MO Center= 2.8D-14, 2.8D-14, 2.8D-14, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.575298 1 N s 2 0.497155 1 N s - 1 -0.234797 1 N s - - Vector 3 Occ=0.000000D+00 E= 6.658149D-02 - MO Center= 3.8D-15, -7.7D-15, 2.8D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.588131 1 N py 7 -0.388376 1 N px - 5 0.363176 1 N py 4 -0.239826 1 N px - - Vector 4 Occ=0.000000D+00 E= 6.658149D-02 - MO Center= -4.8D-14, -3.1D-14, 6.1D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.591085 1 N px 8 0.380286 1 N py - 4 0.365000 1 N px 5 0.234830 1 N py - - Vector 5 Occ=0.000000D+00 E= 6.658149D-02 - MO Center= -3.4D-15, -8.7D-15, -5.4D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.699504 1 N pz 6 0.431950 1 N pz - - Vector 6 Occ=0.000000D+00 E= 6.743951D-01 - MO Center= -2.8D-14, -2.9D-14, -2.6D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.052142 1 N s 2 -1.238802 1 N s - 10 -0.390068 1 N dxx 13 -0.390068 1 N dyy - 15 -0.390068 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.447767D-01 - MO Center= -2.6D-15, 3.9D-15, -1.0D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.877536 1 N py 8 -0.748141 1 N py - 4 -0.565269 1 N px 7 0.481918 1 N px - 6 -0.214652 1 N pz 9 0.183001 1 N pz - - Vector 8 Occ=0.000000D+00 E= 7.447767D-01 - MO Center= 4.1D-14, 2.4D-14, -1.2D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.897441 1 N px 7 -0.765111 1 N px - 5 0.516401 1 N py 8 -0.440256 1 N py - 6 -0.252199 1 N pz 9 0.215011 1 N pz - - Vector 9 Occ=0.000000D+00 E= 7.447767D-01 - MO Center= 5.6D-15, 1.7D-14, 5.5D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.012914 1 N pz 9 -0.863557 1 N pz - 5 0.314538 1 N py 8 -0.268159 1 N py - - Vector 10 Occ=0.000000D+00 E= 1.788635D+00 - MO Center= 5.9D-16, 9.5D-17, 3.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.305005 1 N dxy 12 -0.901555 1 N dxz - 14 0.661762 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.788635D+00 - MO Center= 9.7D-16, 9.8D-16, 1.4D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.368164 1 N dxz 14 0.951468 1 N dyz - 11 0.431802 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.788635D+00 - MO Center= -3.7D-17, 7.4D-16, 3.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.243067 1 N dyz 11 -1.049622 1 N dxy - 12 -0.560647 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.788635D+00 - MO Center= 1.2D-15, -6.4D-17, 6.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.887283 1 N dxx 15 -0.806395 1 N dzz - 14 0.319646 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.788635D+00 - MO Center= 7.4D-17, 9.2D-16, 4.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.994088 1 N dyy 15 -0.577395 1 N dzz - 10 -0.416692 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 3.188680D+00 - MO Center= 1.0D-15, 1.0D-15, 1.0D-15, r^2= 8.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.540153 1 N s 2 1.287436 1 N s - 10 -1.245810 1 N dxx 13 -1.245810 1 N dyy - 15 -1.245810 1 N dzz 1 -0.434470 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 7 8 9 6 10 - overlap 1.000 0.997 0.788 0.813 0.879 0.723 0.871 0.673 0.996 0.981 - - - alpha 11 12 13 14 15 - beta 11 12 13 14 15 - overlap 0.989 0.968 0.854 0.860 0.998 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7557 (Exact = 3.7500) - - - Task times cpu: 1.1s wall: 1.1s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-HF Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 41.5 - Time prior to 1st pass: 41.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5195350767 -5.45D+01 2.35D-02 1.32D-01 41.7 - 5.55D-03 1.82D-02 - d= 0,ls=0.0,diis 2 -54.5769551647 -5.74D-02 2.88D-03 4.52D-03 41.9 - 4.61D-03 9.69D-03 - d= 0,ls=0.0,diis 3 -54.5804593480 -3.50D-03 1.83D-03 4.69D-04 42.1 - 3.28D-03 1.03D-03 - d= 0,ls=0.0,diis 4 -54.5813406531 -8.81D-04 7.22D-04 2.57D-05 42.2 - 2.30D-03 1.68D-04 - d= 0,ls=0.0,diis 5 -54.5814755317 -1.35D-04 4.51D-05 5.67D-07 42.4 - 4.18D-05 1.02D-07 - d= 0,ls=0.0,diis 6 -54.5814757421 -2.10D-07 6.54D-06 7.19D-09 42.6 - 1.09D-05 2.82D-09 - d= 0,ls=0.0,diis 7 -54.5814757463 -4.26D-09 2.82D-07 1.06D-11 42.8 - 8.78D-07 2.29D-11 - - - Total DFT energy = -54.581475746328 - One electron energy = -74.064829408023 - Coulomb energy = 26.285767235890 - Exchange-Corr. energy = -6.802413574194 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999508337 - - Total iterative time = 1.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.568403D+01 - MO Center= -2.4D-18, -1.9D-17, -1.9D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001197 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.163519D+00 - MO Center= -6.0D-15, -5.6D-15, -5.4D-15, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.607599 1 N s 3 0.464466 1 N s - 1 -0.251474 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.869309D-01 - MO Center= -1.3D-15, -8.6D-16, -1.1D-15, r^2= 6.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.620151 1 N px 5 -0.453926 1 N py - 7 0.242984 1 N px 6 -0.240164 1 N pz - 8 -0.177854 1 N py - - Vector 4 Occ=1.000000D+00 E=-5.869309D-01 - MO Center= 5.7D-15, 4.9D-15, 5.0D-15, r^2= 6.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.498498 1 N px 6 0.452537 1 N pz - 5 0.441615 1 N py 7 0.195318 1 N px - 9 0.177310 1 N pz 8 0.173031 1 N py - - Vector 5 Occ=1.000000D+00 E=-5.869309D-01 - MO Center= -9.8D-16, -8.2D-16, -1.0D-15, r^2= 6.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.621164 1 N pz 5 -0.497234 1 N py - 9 0.243381 1 N pz 8 -0.194823 1 N py - - Vector 6 Occ=0.000000D+00 E= 6.273756D-01 - MO Center= 6.2D-15, -2.1D-15, -1.3D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.994691 1 N pz 6 -0.739604 1 N pz - 7 -0.461126 1 N px 4 0.342871 1 N px - 8 0.159065 1 N py - - Vector 7 Occ=0.000000D+00 E= 6.273756D-01 - MO Center= -3.4D-14, -1.2D-14, -1.4D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.975657 1 N px 4 -0.725452 1 N px - 9 0.397502 1 N pz 8 0.342688 1 N py - 6 -0.295563 1 N pz 5 -0.254806 1 N py - - Vector 8 Occ=0.000000D+00 E= 6.273756D-01 - MO Center= 2.9D-15, -1.2D-14, 3.2D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.041448 1 N py 5 -0.774370 1 N py - 9 -0.282721 1 N pz 7 -0.250610 1 N px - 6 0.210218 1 N pz 4 0.186341 1 N px - - Vector 9 Occ=0.000000D+00 E= 7.100084D-01 - MO Center= 2.5D-14, 2.5D-14, 2.3D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.981087 1 N s 2 -1.283346 1 N s - 10 -0.305419 1 N dxx 13 -0.305419 1 N dyy - 15 -0.305419 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.677707D+00 - MO Center= 6.3D-16, -9.2D-17, 5.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.129632 1 N dxy 14 1.045048 1 N dyz - 12 -0.744008 1 N dxz 13 -0.160923 1 N dyy - - Vector 11 Occ=0.000000D+00 E= 1.677707D+00 - MO Center= 4.4D-16, 1.1D-15, 3.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.220817 1 N dyz 11 -0.960667 1 N dxy - 12 0.477965 1 N dxz 13 -0.344309 1 N dyy - 10 0.197791 1 N dxx - - Vector 12 Occ=0.000000D+00 E= 1.677707D+00 - MO Center= 9.0D-16, 6.7D-16, 1.1D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.485735 1 N dxz 11 0.882363 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.677707D+00 - MO Center= 3.7D-17, 5.6D-16, 1.2D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.948572 1 N dzz 13 -0.643394 1 N dyy - 14 -0.421282 1 N dyz 10 -0.305178 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.677707D+00 - MO Center= 1.2D-15, 9.2D-16, 3.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.928291 1 N dxx 13 -0.664413 1 N dyy - 14 -0.479668 1 N dyz 15 -0.263878 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 3.122807D+00 - MO Center= -3.5D-16, -3.5D-16, -3.6D-16, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.665527 1 N s 10 -1.269238 1 N dxx - 13 -1.269238 1 N dyy 15 -1.269238 1 N dzz - 2 1.193028 1 N s 1 -0.431292 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.561576D+01 - MO Center= -7.4D-18, -2.4D-17, -1.1D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.004967 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.997696D-01 - MO Center= 9.8D-15, 9.7D-15, 9.8D-15, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.552516 1 N s 2 0.475441 1 N s - 1 -0.227487 1 N s - - Vector 3 Occ=0.000000D+00 E= 5.978369D-02 - MO Center= -2.2D-14, -4.9D-15, -1.4D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.605489 1 N px 9 0.388542 1 N pz - 4 0.340284 1 N px 6 0.218361 1 N pz - - Vector 4 Occ=0.000000D+00 E= 5.978369D-02 - MO Center= 2.9D-15, -1.2D-15, -5.7D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.602976 1 N pz 7 -0.404170 1 N px - 6 0.338872 1 N pz 4 -0.227143 1 N px - - Vector 5 Occ=0.000000D+00 E= 5.978369D-02 - MO Center= 4.0D-16, -1.2D-14, 1.6D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.714716 1 N py 5 0.401670 1 N py - - Vector 6 Occ=0.000000D+00 E= 6.791687D-01 - MO Center= -3.3D-14, -3.1D-14, -3.2D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.075331 1 N s 2 -1.219073 1 N s - 10 -0.409288 1 N dxx 13 -0.409288 1 N dyy - 15 -0.409288 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.523398D-01 - MO Center= -6.1D-16, 3.7D-15, 4.0D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.071540 1 N pz 9 -0.886710 1 N pz - - Vector 8 Occ=0.000000D+00 E= 7.523398D-01 - MO Center= 4.5D-14, 1.3D-14, -6.5D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.033656 1 N px 7 -0.855361 1 N px - 5 0.299445 1 N py 8 -0.247794 1 N py - - Vector 9 Occ=0.000000D+00 E= 7.523398D-01 - MO Center= -6.0D-15, 2.0D-14, -2.0D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.028946 1 N py 8 -0.851463 1 N py - 4 -0.299452 1 N px 7 0.247800 1 N px - - Vector 10 Occ=0.000000D+00 E= 1.778858D+00 - MO Center= 1.1D-16, 5.3D-16, 7.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.510647 1 N dyz 11 0.681170 1 N dxy - 12 -0.426353 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.778858D+00 - MO Center= 5.7D-16, 4.0D-16, 6.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.422045 1 N dxz 11 0.983062 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.778858D+00 - MO Center= 3.8D-16, 2.9D-16, -1.9D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.128912 1 N dxy 12 -0.827553 1 N dxz - 14 -0.794208 1 N dyz 10 -0.339152 1 N dxx - 13 0.296929 1 N dyy - - Vector 13 Occ=0.000000D+00 E= 1.778858D+00 - MO Center= 8.7D-16, 4.7D-16, -9.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.898845 1 N dxx 13 -0.642780 1 N dyy - 11 0.539912 1 N dxy 12 -0.327804 1 N dxz - 15 -0.256065 1 N dzz 14 -0.166512 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.778858D+00 - MO Center= -1.6D-18, 2.0D-16, 9.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.953421 1 N dzz 13 -0.705562 1 N dyy - 10 -0.247859 1 N dxx 14 -0.236883 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 3.159833D+00 - MO Center= 1.1D-15, 1.1D-15, 1.1D-15, r^2= 8.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.517242 1 N s 2 1.314167 1 N s - 10 -1.239350 1 N dxx 13 -1.239350 1 N dyy - 15 -1.239350 1 N dzz 1 -0.437393 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 7 8 9 6 10 - overlap 1.000 0.997 0.675 0.832 0.677 0.837 0.850 0.904 0.994 0.895 - - - alpha 11 12 13 14 15 - beta 12 11 14 13 15 - overlap 0.925 0.990 0.987 0.945 0.996 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7562 (Exact = 3.7500) - - - Task times cpu: 1.3s wall: 1.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M08-HX Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 42.8 - Time prior to 1st pass: 42.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.4762416564 -5.45D+01 2.15D-02 1.08D-01 42.9 - 3.10D-03 1.64D-02 - d= 0,ls=0.0,diis 2 -54.5214121722 -4.52D-02 2.22D-03 2.56D-03 43.0 - 4.31D-03 6.46D-03 - d= 0,ls=0.0,diis 3 -54.5238043772 -2.39D-03 1.69D-03 2.89D-04 43.2 - 2.46D-03 7.33D-04 - d= 0,ls=0.0,diis 4 -54.5242732397 -4.69D-04 1.73D-04 4.71D-06 43.3 - 2.89D-04 6.58D-06 - d= 0,ls=0.0,diis 5 -54.5242779617 -4.72D-06 9.39D-06 2.32D-08 43.4 - 2.90D-06 2.51D-09 - d= 0,ls=0.0,diis 6 -54.5242779694 -7.74D-09 1.54D-06 4.48D-10 43.5 - 6.28D-07 4.14D-11 - - - Total DFT energy = -54.524277969417 - One electron energy = -74.015112844332 - Coulomb energy = 26.224743020911 - Exchange-Corr. energy = -6.733908145996 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999442268 - - Total iterative time = 0.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.569978D+01 - MO Center= 5.1D-17, 4.1D-17, 4.7D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.002878 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.189241D+00 - MO Center= 2.9D-14, 2.9D-14, 3.0D-14, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.616038 1 N s 3 0.414363 1 N s - 1 -0.245805 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.770235D-01 - MO Center= -1.3D-14, -8.8D-15, 1.8D-14, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.553759 1 N px 5 0.433402 1 N py - 6 -0.360420 1 N pz 7 0.235063 1 N px - 8 0.183973 1 N py 9 -0.152993 1 N pz - - Vector 4 Occ=1.000000D+00 E=-5.770235D-01 - MO Center= -9.7D-15, -1.3D-14, -4.1D-14, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.699957 1 N pz 9 0.297122 1 N pz - 5 0.280787 1 N py 4 0.235815 1 N px - - Vector 5 Occ=1.000000D+00 E=-5.770235D-01 - MO Center= 6.3D-15, 5.4D-15, 6.0D-15, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.598089 1 N py 4 -0.511987 1 N px - 8 0.253881 1 N py 7 -0.217332 1 N px - - Vector 6 Occ=0.000000D+00 E= 6.041235D-01 - MO Center= 1.8D-13, 2.5D-13, 1.6D-13, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.791441 1 N py 5 -0.601953 1 N py - 7 0.566659 1 N px 9 0.516613 1 N pz - 4 -0.430989 1 N px 6 -0.392925 1 N pz - - Vector 7 Occ=0.000000D+00 E= 6.041235D-01 - MO Center= 2.8D-14, -1.6D-14, -8.5D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.943385 1 N px 4 -0.717519 1 N px - 8 -0.510206 1 N py 5 0.388052 1 N py - 9 -0.253149 1 N pz 6 0.192540 1 N pz - - Vector 8 Occ=0.000000D+00 E= 6.041235D-01 - MO Center= -3.7D-15, -3.1D-14, 4.9D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.939892 1 N pz 6 -0.714862 1 N pz - 8 -0.572435 1 N py 5 0.435382 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.803307D-01 - MO Center= -2.0D-13, -2.0D-13, -2.0D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.045684 1 N s 2 -1.230426 1 N s - 10 -0.349477 1 N dxx 13 -0.349477 1 N dyy - 15 -0.349477 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.647937D+00 - MO Center= -5.4D-15, -1.6D-15, 5.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.493208 1 N dxy 12 -0.859217 1 N dxz - 14 0.165331 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.647937D+00 - MO Center= -2.0D-15, -6.1D-15, -5.9D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.649627 1 N dyz 12 0.459657 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.647937D+00 - MO Center= -2.5D-15, -2.7D-15, -4.4D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.414917 1 N dxz 11 0.869425 1 N dxy - 14 -0.429196 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.647937D+00 - MO Center= -4.4D-16, -2.7D-15, -6.3D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.969988 1 N dzz 13 -0.651968 1 N dyy - 10 -0.318020 1 N dxx 14 -0.250095 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.647937D+00 - MO Center= -6.7D-15, -4.0D-15, -1.2D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.939534 1 N dxx 13 -0.741419 1 N dyy - 12 0.218861 1 N dxz 15 -0.198114 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 3.110370D+00 - MO Center= 1.4D-15, 1.4D-15, 1.4D-15, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.599322 1 N s 10 -1.257544 1 N dxx - 13 -1.257544 1 N dyy 15 -1.257544 1 N dzz - 2 1.243362 1 N s 1 -0.432196 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.561069D+01 - MO Center= 4.1D-17, 3.4D-17, 2.7D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.005490 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.937522D-01 - MO Center= -5.0D-14, -5.0D-14, -5.0D-14, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.538313 1 N s 2 0.522900 1 N s - 1 -0.234531 1 N s - - Vector 3 Occ=0.000000D+00 E= 8.140978D-02 - MO Center= 4.8D-14, 4.0D-14, 9.9D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.597817 1 N pz 6 0.372568 1 N pz - 7 0.287973 1 N px 8 0.240689 1 N py - 4 0.179469 1 N px 5 0.150000 1 N py - - Vector 4 Occ=0.000000D+00 E= 8.140978D-02 - MO Center= 1.7D-14, -6.7D-15, -6.1D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.632137 1 N px 4 0.393956 1 N px - 8 -0.232885 1 N py 9 -0.210743 1 N pz - - Vector 5 Occ=0.000000D+00 E= 8.140978D-02 - MO Center= 7.8D-15, 4.0D-14, -2.0D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.621352 1 N py 5 0.387235 1 N py - 9 -0.310559 1 N pz 6 -0.193545 1 N pz - - Vector 6 Occ=0.000000D+00 E= 7.103968D-01 - MO Center= 2.2D-14, 2.3D-14, 2.1D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.063006 1 N s 2 -1.228861 1 N s - 10 -0.390026 1 N dxx 13 -0.390026 1 N dyy - 15 -0.390026 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.460831D-01 - MO Center= -1.9D-14, -2.6D-14, -6.1D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.940629 1 N pz 9 -0.804294 1 N pz - 5 0.401644 1 N py 8 -0.343430 1 N py - 4 0.295400 1 N px 7 -0.252585 1 N px - - Vector 8 Occ=0.000000D+00 E= 7.460831D-01 - MO Center= 1.6D-15, -2.3D-15, 3.3D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.835386 1 N py 8 -0.714305 1 N py - 4 -0.641389 1 N px 7 0.548427 1 N px - 6 -0.155280 1 N pz - - Vector 9 Occ=0.000000D+00 E= 7.460831D-01 - MO Center= -2.8D-14, -1.8D-14, 1.6D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.796693 1 N px 7 -0.681221 1 N px - 5 0.523617 1 N py 6 -0.473780 1 N pz - 8 -0.447724 1 N py 9 0.405110 1 N pz - - Vector 10 Occ=0.000000D+00 E= 1.818413D+00 - MO Center= 6.6D-18, -3.1D-16, 6.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.656745 1 N dxy 14 0.323905 1 N dyz - 12 -0.318782 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.818413D+00 - MO Center= 2.7D-16, 1.7D-17, 4.9D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.464307 1 N dxz 14 -0.804516 1 N dyz - 11 0.431828 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.818413D+00 - MO Center= 2.0D-16, 4.0D-16, 1.9D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.477209 1 N dyz 12 0.867189 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.818413D+00 - MO Center= 3.1D-17, 4.9D-16, 5.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.883719 1 N dyy 15 -0.830618 1 N dzz - 11 0.163233 1 N dxy 14 -0.156980 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.818413D+00 - MO Center= 3.3D-16, -6.5D-17, 1.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.987340 1 N dxx 15 -0.541046 1 N dzz - 13 -0.446294 1 N dyy 14 0.202609 1 N dyz - 11 0.156799 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 3.182645D+00 - MO Center= -9.1D-16, -9.2D-16, -9.2D-16, r^2= 8.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.538997 1 N s 2 1.286712 1 N s - 10 -1.245763 1 N dxx 13 -1.245763 1 N dyy - 15 -1.245763 1 N dzz 1 -0.432370 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 7 8 9 6 10 - overlap 1.000 0.998 0.755 0.928 0.752 0.774 0.790 0.630 0.997 0.929 - - - alpha 11 12 13 14 15 - beta 12 11 13 14 15 - overlap 0.937 0.922 0.894 0.911 0.999 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7545 (Exact = 3.7500) - - - Task times cpu: 0.8s wall: 0.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M08-SO Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 43.6 - Time prior to 1st pass: 43.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.4378003601 -5.44D+01 2.12D-02 1.05D-01 43.7 - 3.55D-03 1.13D-02 - d= 0,ls=0.0,diis 2 -54.4828815223 -4.51D-02 2.34D-03 3.06D-03 43.8 - 3.91D-03 6.02D-03 - d= 0,ls=0.0,diis 3 -54.4851131238 -2.23D-03 1.60D-03 2.83D-04 43.9 - 2.27D-03 7.00D-04 - d= 0,ls=0.0,diis 4 -54.4855434319 -4.30D-04 1.81D-04 5.18D-06 44.0 - 3.29D-04 8.09D-06 - d= 0,ls=0.0,diis 5 -54.4855492977 -5.87D-06 1.04D-05 3.37D-08 44.2 - 9.08D-06 7.86D-09 - d= 0,ls=0.0,diis 6 -54.4855493094 -1.17D-08 1.78D-06 5.58D-10 44.3 - 6.84D-07 3.84D-11 - - - Total DFT energy = -54.485549309356 - One electron energy = -74.019315683960 - Coulomb energy = 26.226832364841 - Exchange-Corr. energy = -6.693065990237 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999441019 - - Total iterative time = 0.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.565622D+01 - MO Center= -6.2D-17, -7.7D-17, -7.6D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.002083 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.199432D+00 - MO Center= -5.6D-14, -5.6D-14, -5.7D-14, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.613982 1 N s 3 0.418307 1 N s - 1 -0.246991 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.842105D-01 - MO Center= -1.6D-14, -4.2D-15, -1.1D-14, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.622243 1 N py 4 -0.485446 1 N px - 8 0.264471 1 N py 7 -0.206329 1 N px - - Vector 4 Occ=1.000000D+00 E=-5.842105D-01 - MO Center= -1.4D-14, -9.7D-15, 5.3D-14, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.788980 1 N pz 9 0.335339 1 N pz - - Vector 5 Occ=1.000000D+00 E=-5.842105D-01 - MO Center= 6.3D-14, 4.7D-14, -8.7D-15, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.622144 1 N px 5 0.486397 1 N py - 7 0.264429 1 N px 8 0.206733 1 N py - - Vector 6 Occ=0.000000D+00 E= 6.050488D-01 - MO Center= -5.5D-13, -2.3D-13, -1.5D-13, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.985620 1 N px 4 -0.749916 1 N px - 8 0.407013 1 N py 5 -0.309679 1 N py - 9 0.277574 1 N pz 6 -0.211194 1 N pz - - Vector 7 Occ=0.000000D+00 E= 6.050488D-01 - MO Center= 7.5D-14, -1.9D-13, 1.5D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.023338 1 N py 5 -0.778615 1 N py - 7 -0.401938 1 N px 4 0.305818 1 N px - - Vector 8 Occ=0.000000D+00 E= 6.050488D-01 - MO Center= 7.3D-14, 1.0D-14, -2.6D-13, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.063827 1 N pz 6 -0.809421 1 N pz - 7 -0.284873 1 N px 4 0.216748 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.821605D-01 - MO Center= 4.0D-13, 4.0D-13, 4.0D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.044269 1 N s 2 -1.232055 1 N s - 10 -0.349005 1 N dxx 13 -0.349005 1 N dyy - 15 -0.349005 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.664878D+00 - MO Center= 1.1D-14, -5.5D-16, 3.2D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.455535 1 N dxz 11 -0.916512 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.664878D+00 - MO Center= 7.5D-16, 9.0D-15, 9.9D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.627121 1 N dyz 13 -0.287897 1 N dyy - 15 0.255161 1 N dzz 11 0.231206 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.664878D+00 - MO Center= 8.5D-15, 1.1D-14, 6.3D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.449060 1 N dxy 12 0.930158 1 N dxz - 14 -0.169916 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.664878D+00 - MO Center= -5.8D-16, 7.1D-15, 9.8D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.883821 1 N dzz 13 -0.734773 1 N dyy - 14 -0.544477 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.664878D+00 - MO Center= 1.2D-14, 5.5D-15, 2.5D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.987716 1 N dxx 13 -0.606205 1 N dyy - 15 -0.381511 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 3.152562D+00 - MO Center= -2.0D-15, -2.0D-15, -2.0D-15, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.600113 1 N s 10 -1.257701 1 N dxx - 13 -1.257701 1 N dyy 15 -1.257701 1 N dzz - 2 1.242783 1 N s 1 -0.433297 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.556567D+01 - MO Center= -2.9D-17, -4.0D-17, -4.0D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.004763 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.044601D-01 - MO Center= 9.4D-14, 9.4D-14, 9.4D-14, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.530359 1 N s 3 0.525258 1 N s - 1 -0.235637 1 N s - - Vector 3 Occ=0.000000D+00 E= 8.852626D-02 - MO Center= -7.9D-14, -1.4D-14, 3.6D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.615457 1 N px 4 0.422610 1 N px - 9 -0.268582 1 N pz 6 -0.184424 1 N pz - - Vector 4 Occ=0.000000D+00 E= 8.852626D-02 - MO Center= -5.9D-14, 3.3D-14, -1.2D-13, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.597183 1 N pz 6 0.410062 1 N pz - 7 0.289775 1 N px 4 0.198977 1 N px - 8 -0.154408 1 N py - - Vector 5 Occ=0.000000D+00 E= 8.852626D-02 - MO Center= 1.0D-14, -1.5D-13, -4.2D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.653515 1 N py 5 0.448743 1 N py - 9 0.188879 1 N pz - - Vector 6 Occ=0.000000D+00 E= 7.325137D-01 - MO Center= 8.9D-15, 8.7D-15, 4.8D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.058816 1 N s 2 -1.231822 1 N s - 10 -0.383885 1 N dxx 13 -0.383885 1 N dyy - 15 -0.383885 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.625844D-01 - MO Center= 1.5D-14, 3.5D-14, 8.1D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.949317 1 N py 8 -0.837580 1 N py - 4 0.399966 1 N px 7 -0.352889 1 N px - 6 0.216143 1 N pz 9 -0.190702 1 N pz - - Vector 8 Occ=0.000000D+00 E= 7.625844D-01 - MO Center= 1.7D-14, -8.6D-15, 6.6D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.886904 1 N px 7 -0.782514 1 N px - 5 -0.451651 1 N py 8 0.398491 1 N py - 6 0.342499 1 N pz 9 -0.302186 1 N pz - - Vector 9 Occ=0.000000D+00 E= 7.625844D-01 - MO Center= -6.1D-15, -7.0D-16, 1.5D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.971530 1 N pz 9 -0.857178 1 N pz - 4 -0.401649 1 N px 7 0.354374 1 N px - - Vector 10 Occ=0.000000D+00 E= 1.836362D+00 - MO Center= -9.0D-16, 1.0D-18, -7.8D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.724884 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.836362D+00 - MO Center= -1.0D-15, -7.9D-16, -2.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.662591 1 N dxy 14 0.473920 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.836362D+00 - MO Center= 1.6D-16, -9.3D-16, -6.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.654752 1 N dyz 11 -0.472665 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.836362D+00 - MO Center= -7.5D-16, -6.4D-16, -2.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.930092 1 N dyy 10 -0.777952 1 N dxx - 15 -0.152140 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.836362D+00 - MO Center= -4.9D-16, -2.6D-16, -1.3D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.982408 1 N dzz 10 -0.626122 1 N dxx - 13 -0.356286 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 3.231875D+00 - MO Center= 2.0D-15, 2.0D-15, 2.0D-15, r^2= 8.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.549095 1 N s 2 1.280849 1 N s - 10 -1.247651 1 N dxx 13 -1.247651 1 N dyy - 15 -1.247651 1 N dzz 1 -0.433390 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 7 8 9 6 10 - overlap 1.000 0.998 0.736 0.804 0.761 0.684 0.687 0.936 0.998 0.804 - - - alpha 11 12 13 14 15 - beta 12 11 14 13 15 - overlap 0.830 0.759 0.788 0.845 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7535 (Exact = 3.7500) - - - Task times cpu: 0.8s wall: 0.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 44.3 - Time prior to 1st pass: 44.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5498326519 -5.45D+01 2.10D-02 1.06D-01 44.4 - 2.34D-03 1.36D-02 - d= 0,ls=0.0,diis 2 -54.5946047521 -4.48D-02 2.42D-03 3.54D-03 44.6 - 4.14D-03 7.36D-03 - d= 0,ls=0.0,diis 3 -54.5971567371 -2.55D-03 1.80D-03 3.58D-04 44.7 - 2.56D-03 8.30D-04 - d= 0,ls=0.0,diis 4 -54.5977007256 -5.44D-04 2.32D-04 7.90D-06 44.8 - 4.30D-04 1.23D-05 - d= 0,ls=0.0,diis 5 -54.5977097495 -9.02D-06 1.19D-05 2.83D-08 44.9 - 3.48D-06 6.34D-09 - d= 0,ls=0.0,diis 6 -54.5977097613 -1.17D-08 2.05D-06 8.16D-10 45.0 - 8.14D-07 6.18D-11 - - - Total DFT energy = -54.597709761272 - One electron energy = -74.008134040283 - Coulomb energy = 26.213728673095 - Exchange-Corr. energy = -6.803304394083 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999448647 - - Total iterative time = 0.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.574370D+01 - MO Center= 4.7D-17, 4.6D-17, 3.4D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.002377 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.193641D+00 - MO Center= 3.3D-14, 3.3D-14, 3.3D-14, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.607206 1 N s 3 0.444556 1 N s - 1 -0.248008 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.905099D-01 - MO Center= -3.1D-14, -3.5D-14, -3.1D-14, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.488172 1 N py 6 0.444927 1 N pz - 4 0.436107 1 N px 8 0.205816 1 N py - 9 0.187583 1 N pz 7 0.183865 1 N px - - Vector 4 Occ=1.000000D+00 E=-5.905099D-01 - MO Center= 5.3D-15, 8.6D-15, 4.2D-15, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.604715 1 N py 6 -0.471688 1 N pz - 8 0.254951 1 N py 9 -0.198866 1 N pz - 4 -0.195682 1 N px - - Vector 5 Occ=1.000000D+00 E=-5.905099D-01 - MO Center= 4.9D-15, 6.6D-15, 7.2D-15, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.630857 1 N px 6 -0.453885 1 N pz - 7 0.265972 1 N px 9 -0.191360 1 N pz - - Vector 6 Occ=0.000000D+00 E= 6.051081D-01 - MO Center= -7.3D-15, 6.2D-15, -9.2D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.815689 1 N py 7 0.741713 1 N px - 5 0.619186 1 N py 4 -0.563031 1 N px - - Vector 7 Occ=0.000000D+00 E= 6.051081D-01 - MO Center= 2.2D-13, 2.0D-13, 1.3D-13, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.746068 1 N px 8 0.681724 1 N py - 4 -0.566337 1 N px 5 -0.517493 1 N py - 9 0.440635 1 N pz 6 -0.334484 1 N pz - - Vector 8 Occ=0.000000D+00 E= 6.051081D-01 - MO Center= -2.1D-14, -1.8D-14, 6.0D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.010607 1 N pz 6 -0.767147 1 N pz - 7 -0.329802 1 N px 8 -0.292280 1 N py - 4 0.250351 1 N px 5 0.221869 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.953607D-01 - MO Center= -1.9D-13, -1.8D-13, -1.8D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.017006 1 N s 2 -1.255577 1 N s - 10 -0.331156 1 N dxx 13 -0.331156 1 N dyy - 15 -0.331156 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.662205D+00 - MO Center= -5.2D-15, -3.0D-15, 1.7D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.599784 1 N dxy 12 -0.630392 1 N dxz - 14 -0.205636 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.662205D+00 - MO Center= -2.2D-16, -4.4D-15, -5.3D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.709625 1 N dyz 11 0.169200 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.662205D+00 - MO Center= -6.0D-15, -2.6D-15, -7.0D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.604613 1 N dxz 11 0.633672 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.662205D+00 - MO Center= -3.3D-15, -9.0D-16, -6.8D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.981641 1 N dzz 10 -0.654564 1 N dxx - 13 -0.327077 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.662205D+00 - MO Center= -3.8D-15, -7.0D-15, -4.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.935290 1 N dyy 10 -0.750395 1 N dxx - 15 -0.184895 1 N dzz 14 0.183628 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 3.079643D+00 - MO Center= 8.3D-16, 8.2D-16, 8.2D-16, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.627398 1 N s 10 -1.262661 1 N dxx - 13 -1.262661 1 N dyy 15 -1.262661 1 N dzz - 2 1.222398 1 N s 1 -0.431495 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.565063D+01 - MO Center= 3.0D-17, 1.7D-17, 1.5D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.005163 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.986826D-01 - MO Center= -5.5D-14, -5.5D-14, -5.5D-14, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.549844 1 N s 2 0.520441 1 N s - 1 -0.235722 1 N s - - Vector 3 Occ=0.000000D+00 E= 8.675770D-02 - MO Center= 2.4D-15, -3.8D-15, 7.8D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.498555 1 N py 7 -0.449856 1 N px - 5 0.347678 1 N py 4 -0.313717 1 N px - - Vector 4 Occ=0.000000D+00 E= 8.675770D-02 - MO Center= 8.1D-14, 8.1D-14, 4.3D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.448049 1 N px 8 0.447665 1 N py - 4 0.312457 1 N px 5 0.312189 1 N py - 9 0.240541 1 N pz 6 0.167747 1 N pz - - Vector 5 Occ=0.000000D+00 E= 8.675770D-02 - MO Center= -1.1D-14, -5.1D-15, 2.9D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.626951 1 N pz 6 0.437218 1 N pz - 7 -0.236418 1 N px 4 -0.164871 1 N px - - Vector 6 Occ=0.000000D+00 E= 7.564729D-01 - MO Center= -5.5D-14, -6.3D-14, -6.3D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.033507 1 N s 2 -1.253343 1 N s - 10 -0.368175 1 N dxx 13 -0.368175 1 N dyy - 15 -0.368175 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.649267D-01 - MO Center= 5.1D-14, 2.5D-14, 4.2D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.763968 1 N px 7 -0.677464 1 N px - 6 0.621293 1 N pz 9 -0.550944 1 N pz - 5 0.366054 1 N py 8 -0.324606 1 N py - - Vector 8 Occ=0.000000D+00 E= 7.649267D-01 - MO Center= -1.0D-14, 2.4D-15, 1.1D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.763494 1 N pz 4 0.701657 1 N px - 9 0.677044 1 N pz 7 -0.622209 1 N px - 5 -0.168528 1 N py - - Vector 9 Occ=0.000000D+00 E= 7.649267D-01 - MO Center= -3.2D-15, 1.9D-14, -7.1D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.970181 1 N py 8 -0.860327 1 N py - 6 -0.367041 1 N pz 9 0.325481 1 N pz - 4 -0.166366 1 N px - - Vector 10 Occ=0.000000D+00 E= 1.832311D+00 - MO Center= 4.4D-16, 2.2D-16, -1.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.484823 1 N dxy 12 -0.794540 1 N dxz - 14 -0.371597 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.832311D+00 - MO Center= 8.3D-16, 6.2D-16, 1.1D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.522321 1 N dxz 11 0.812860 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.832311D+00 - MO Center= 3.4D-18, 1.0D-16, 2.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.671035 1 N dyz 11 0.297010 1 N dxy - 12 -0.211422 1 N dxz 15 -0.155080 1 N dzz - - Vector 13 Occ=0.000000D+00 E= 1.832311D+00 - MO Center= -2.8D-17, 2.2D-16, 6.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.971758 1 N dzz 13 -0.636231 1 N dyy - 10 -0.335528 1 N dxx 14 0.257606 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.832311D+00 - MO Center= 5.3D-16, 2.2D-16, 6.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.934301 1 N dxx 13 -0.757797 1 N dyy - 11 0.200149 1 N dxy 15 -0.176504 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 3.162920D+00 - MO Center= -1.6D-15, -1.6D-15, -1.6D-15, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.573791 1 N s 2 1.263909 1 N s - 10 -1.252434 1 N dxx 13 -1.252434 1 N dyy - 15 -1.252434 1 N dzz 1 -0.431923 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 9 7 8 6 10 - overlap 1.000 0.998 0.918 0.761 0.737 0.748 0.891 0.778 0.998 0.983 - - - alpha 11 12 13 14 15 - beta 12 11 13 14 15 - overlap 0.971 0.981 0.921 0.911 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7537 (Exact = 3.7500) - - - Task times cpu: 0.8s wall: 0.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11-L Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 45.1 - Time prior to 1st pass: 45.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.2439222463 -5.42D+01 1.90D-02 9.78D-02 45.2 - 5.87D-03 3.17D-02 - d= 0,ls=0.0,diis 2 -54.2845450708 -4.06D-02 3.57D-03 4.27D-03 45.3 - 2.35D-03 3.31D-03 - d= 0,ls=0.0,diis 3 -54.2864076990 -1.86D-03 1.30D-03 2.42D-04 45.4 - 1.37D-03 4.09D-04 - d= 0,ls=0.0,diis 4 -54.2866556388 -2.48D-04 1.86D-04 3.62D-06 45.6 - 4.11D-04 1.46D-05 - d= 0,ls=0.0,diis 5 -54.2866642372 -8.60D-06 5.76D-06 8.66D-09 45.7 - 5.34D-06 2.92D-09 - d= 0,ls=0.0,diis 6 -54.2866642405 -3.34D-09 9.07D-07 1.78D-10 45.8 - 2.41D-07 6.24D-12 - - - Total DFT energy = -54.286664240539 - One electron energy = -73.981655909197 - Coulomb energy = 26.187935784913 - Exchange-Corr. energy = -6.492944116255 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999405171 - - Total iterative time = 0.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.571339D+01 - MO Center= -1.4D-17, 1.0D-17, 1.5D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.003548 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.224525D+00 - MO Center= 2.5D-15, 2.2D-15, 2.2D-15, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.606548 1 N s 3 0.401087 1 N s - 1 -0.241892 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.764672D-01 - MO Center= 9.3D-16, 6.7D-16, -2.9D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.656565 1 N pz 4 -0.425012 1 N px - 9 0.290347 1 N pz 7 -0.187949 1 N px - - Vector 4 Occ=1.000000D+00 E=-5.764672D-01 - MO Center= -1.9D-16, -2.8D-15, 9.2D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.763646 1 N py 8 0.337700 1 N py - - Vector 5 Occ=1.000000D+00 E=-5.764672D-01 - MO Center= -2.2D-15, 1.3D-15, -1.3D-15, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.640051 1 N px 6 0.416615 1 N pz - 7 0.283044 1 N px 9 0.184236 1 N pz - 5 -0.168991 1 N py - - Vector 6 Occ=0.000000D+00 E= 6.496111D-01 - MO Center= -2.3D-15, 1.6D-14, -3.6D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.088479 1 N py 5 -0.837728 1 N py - - Vector 7 Occ=0.000000D+00 E= 6.496111D-01 - MO Center= 1.4D-14, 1.8D-15, -6.2D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.000629 1 N px 4 -0.770116 1 N px - 9 -0.434752 1 N pz 6 0.334599 1 N pz - - Vector 8 Occ=0.000000D+00 E= 6.496111D-01 - MO Center= 1.1D-14, 2.0D-15, 2.7D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.008936 1 N pz 6 -0.776509 1 N pz - 7 0.428723 1 N px 4 -0.329959 1 N px - - Vector 9 Occ=0.000000D+00 E= 7.171263D-01 - MO Center= -2.3D-14, -2.0D-14, -2.0D-14, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.051368 1 N s 2 -1.225895 1 N s - 10 -0.353840 1 N dxx 13 -0.353840 1 N dyy - 15 -0.353840 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.691072D+00 - MO Center= -5.1D-16, -5.7D-17, 1.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.566965 1 N dxy 12 -0.695747 1 N dxz - 14 -0.223833 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.691072D+00 - MO Center= -5.4D-16, -6.5D-16, -7.9D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.332682 1 N dyz 12 0.924313 1 N dxz - 11 0.591771 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.691072D+00 - MO Center= -7.2D-17, -3.4D-17, -2.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.281027 1 N dxz 14 -1.067839 1 N dyz - 11 0.423226 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.691072D+00 - MO Center= -4.6D-16, -4.7D-17, -4.8D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.917355 1 N dzz 10 -0.795605 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.691072D+00 - MO Center= -2.8D-16, -5.6D-16, -3.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.984121 1 N dyy 10 -0.599743 1 N dxx - 15 -0.384378 1 N dzz 14 0.169354 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 3.210731D+00 - MO Center= 8.4D-17, 8.7D-17, 1.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.595413 1 N s 2 1.252451 1 N s - 10 -1.256058 1 N dxx 13 -1.256058 1 N dyy - 15 -1.256058 1 N dzz 1 -0.432951 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.562112D+01 - MO Center= 5.9D-18, 2.3D-18, -4.4D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.006157 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.250006D-01 - MO Center= -4.6D-15, -4.8D-15, -4.7D-15, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.556780 1 N s 3 0.465195 1 N s - 1 -0.232899 1 N s - - Vector 3 Occ=0.000000D+00 E= 1.206367D-01 - MO Center= -2.0D-15, 4.2D-15, 2.1D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.540773 1 N py 5 0.429524 1 N py - 9 0.268206 1 N pz 7 -0.221283 1 N px - 6 0.213030 1 N pz 4 -0.175761 1 N px - - Vector 4 Occ=0.000000D+00 E= 1.206367D-01 - MO Center= 7.0D-15, 2.3D-15, 7.1D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.603005 1 N px 4 0.478954 1 N px - 8 0.211037 1 N py 5 0.167622 1 N py - - Vector 5 Occ=0.000000D+00 E= 1.206367D-01 - MO Center= -9.7D-18, -1.4D-15, 2.4D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.579843 1 N pz 6 0.460556 1 N pz - 8 -0.276340 1 N py 5 -0.219491 1 N py - - Vector 6 Occ=0.000000D+00 E= 8.023858D-01 - MO Center= 1.2D-15, -6.2D-15, -6.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.071504 1 N s 2 -1.217845 1 N s - 10 -0.383164 1 N dxx 13 -0.383164 1 N dyy - 15 -0.383164 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 8.207686D-01 - MO Center= -1.5D-15, 4.7D-15, -5.8D-16, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.974227 1 N py 8 -0.901826 1 N py - 4 -0.317812 1 N px 7 0.294193 1 N px - - Vector 8 Occ=0.000000D+00 E= 8.207686D-01 - MO Center= 2.8D-15, 1.2D-15, 2.2D-15, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.772329 1 N px 7 -0.714932 1 N px - 6 0.600648 1 N pz 9 -0.556010 1 N pz - 5 0.329913 1 N py 8 -0.305395 1 N py - - Vector 9 Occ=0.000000D+00 E= 8.207686D-01 - MO Center= -3.3D-15, -4.9D-16, 4.6D-15, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.830268 1 N pz 9 -0.768565 1 N pz - 4 -0.607138 1 N px 7 0.562018 1 N px - - Vector 10 Occ=0.000000D+00 E= 1.882587D+00 - MO Center= 8.9D-17, 6.1D-16, 5.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.678915 1 N dyz 12 0.390720 1 N dxz - 11 -0.166316 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.882587D+00 - MO Center= 3.6D-16, -2.8D-16, 7.2D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.524251 1 N dxz 11 -0.704250 1 N dxy - 14 -0.424696 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.882587D+00 - MO Center= 1.0D-16, 1.3D-16, 6.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.556217 1 N dxy 12 0.714225 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.882587D+00 - MO Center= -4.7D-17, -1.2D-18, 2.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.970991 1 N dzz 10 -0.677946 1 N dxx - 13 -0.293045 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.882587D+00 - MO Center= 6.3D-17, 6.9D-17, 3.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.945255 1 N dyy 10 -0.734191 1 N dxx - 15 -0.211064 1 N dzz 11 0.195573 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 3.302578D+00 - MO Center= -7.1D-17, -7.2D-17, -7.5D-17, r^2= 8.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.551359 1 N s 2 1.282929 1 N s - 10 -1.247569 1 N dxx 13 -1.247569 1 N dyy - 15 -1.247569 1 N dzz 1 -0.431969 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 7 9 8 6 11 - overlap 1.000 0.999 0.699 0.769 0.725 0.938 0.829 0.813 0.999 0.689 - - - alpha 11 12 13 14 15 - beta 10 11 13 14 15 - overlap 0.834 0.703 0.984 0.965 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7513 (Exact = 3.7500) - - - Task times cpu: 0.8s wall: 0.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B95 Correlation (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.4708298) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 45.8 - Time prior to 1st pass: 45.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5273218918 -5.45D+01 2.28D-02 1.18D-01 46.0 - 2.22D-03 5.39D-03 - d= 0,ls=0.0,diis 2 -54.5753356088 -4.80D-02 1.43D-03 2.29D-03 46.1 - 4.94D-03 9.05D-03 - d= 0,ls=0.0,diis 3 -54.5780538509 -2.72D-03 1.67D-03 2.81D-04 46.2 - 2.88D-03 8.67D-04 - d= 0,ls=0.0,diis 4 -54.5786002964 -5.46D-04 1.98D-04 6.54D-06 46.4 - 3.06D-04 5.37D-06 - d= 0,ls=0.0,diis 5 -54.5786055187 -5.22D-06 1.79D-05 6.54D-08 46.5 - 6.13D-06 5.35D-09 - d= 0,ls=0.0,diis 6 -54.5786055421 -2.34D-08 1.54D-06 3.68D-10 46.7 - 6.99D-07 6.33D-11 - - - Total DFT energy = -54.578605542095 - One electron energy = -74.023132806818 - Coulomb energy = 26.229242567487 - Exchange-Corr. energy = -6.784715302763 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999457366 - - Total iterative time = 0.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.567701D+01 - MO Center= 4.7D-18, 7.7D-14, 1.0D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001552 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.170278D+00 - MO Center= -4.4D-17, 7.2D-11, -1.9D-16, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.614350 1 N s 3 0.450118 1 N s - 1 -0.250933 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.830920D-01 - MO Center= -7.2D-15, -7.0D-11, 1.6D-14, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.793401 1 N py 8 0.331181 1 N py - - Vector 4 Occ=1.000000D+00 E=-5.830920D-01 - MO Center= -3.0D-15, 1.6D-11, -2.3D-15, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.638877 1 N px 6 0.470447 1 N pz - 7 0.266680 1 N px 9 0.196374 1 N pz - - Vector 5 Occ=1.000000D+00 E=-5.830920D-01 - MO Center= 1.0D-14, 1.6D-11, -1.4D-14, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.638877 1 N pz 4 -0.470447 1 N px - 9 0.266680 1 N pz 7 -0.196374 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.835000D-01 - MO Center= 1.1D-13, -2.0D-12, -9.3D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.099329 1 N px 4 -0.832120 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.835000D-01 - MO Center= 1.3D-16, -2.0D-12, 1.8D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.099329 1 N pz 6 -0.832120 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.835000D-01 - MO Center= -1.1D-13, 2.8D-10, 6.5D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.103266 1 N py 5 -0.835101 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.685703D-01 - MO Center= 7.1D-16, -2.7D-10, 1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.024878 1 N s 2 -1.249345 1 N s - 10 -0.336896 1 N dxx 13 -0.336896 1 N dyy - 15 -0.336896 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.662403D+00 - MO Center= 2.3D-13, -1.9D-11, 7.9D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.992486 1 N dyy 15 -0.537920 1 N dzz - 10 -0.454565 1 N dxx 14 -0.182023 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.662403D+00 - MO Center= -9.9D-13, -1.4D-11, -1.4D-12, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.714600 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.662403D+00 - MO Center= 9.1D-13, -1.3D-11, 4.1D-12, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.638796 1 N dxy 12 -0.527988 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.662403D+00 - MO Center= 1.4D-12, -1.4D-12, -3.9D-12, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.643120 1 N dxz 11 0.514028 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.662403D+00 - MO Center= -1.6D-12, -2.4D-13, 4.1D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.880131 1 N dxx 15 -0.836697 1 N dzz - 11 0.200838 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 3.097038D+00 - MO Center= -1.9D-17, 2.4D-12, -2.0D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.616063 1 N s 10 -1.261217 1 N dxx - 13 -1.261217 1 N dyy 15 -1.261217 1 N dzz - 2 1.225224 1 N s 1 -0.431841 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.559089D+01 - MO Center= 5.6D-18, 5.7D-14, -2.1D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.004176 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.901366D-01 - MO Center= 5.7D-17, -1.4D-10, 5.3D-17, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.564497 1 N s 2 0.514817 1 N s - 1 -0.237126 1 N s - - Vector 3 Occ=0.000000D+00 E= 8.406061D-02 - MO Center= 5.8D-18, -2.8D-12, 1.1D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.628761 1 N pz 6 0.456410 1 N pz - 7 0.222715 1 N px 4 0.161666 1 N px - - Vector 4 Occ=0.000000D+00 E= 8.406061D-02 - MO Center= -7.2D-17, -2.8D-12, -5.1D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.628761 1 N px 4 0.456410 1 N px - 9 -0.222715 1 N pz 6 -0.161666 1 N pz - - Vector 5 Occ=0.000000D+00 E= 8.406061D-02 - MO Center= -7.1D-19, 1.3D-10, -9.8D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.667040 1 N py 5 0.484196 1 N py - - Vector 6 Occ=0.000000D+00 E= 7.271502D-01 - MO Center= 1.7D-15, -2.7D-09, -1.7D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.026761 1 N s 2 -1.259180 1 N s - 10 -0.365519 1 N dxx 13 -0.365519 1 N dyy - 15 -0.365519 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.581707D-01 - MO Center= -1.3D-14, -3.2D-13, -1.6D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.038328 1 N px 7 -0.932945 1 N px - - Vector 8 Occ=0.000000D+00 E= 7.581707D-01 - MO Center= -8.8D-16, -3.2D-13, 7.8D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.038328 1 N pz 9 -0.932945 1 N pz - - Vector 9 Occ=0.000000D+00 E= 7.581707D-01 - MO Center= 1.3D-14, 2.7D-09, -4.6D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.045195 1 N py 8 -0.939115 1 N py - - Vector 10 Occ=0.000000D+00 E= 1.808236D+00 - MO Center= -1.6D-14, 3.7D-16, 3.0D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.731943 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.808236D+00 - MO Center= 2.6D-15, 8.0D-16, 4.5D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.868701 1 N dxx 15 -0.863131 1 N dzz - - Vector 12 Occ=0.000000D+00 E= 1.808236D+00 - MO Center= 3.4D-14, 3.1D-12, -8.5D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.392084 1 N dyz 11 1.030024 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.808236D+00 - MO Center= -4.0D-14, 3.1D-12, -1.8D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.392271 1 N dxy 14 -1.029101 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.808236D+00 - MO Center= 2.0D-14, 4.1D-12, -4.9D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.999541 1 N dyy 15 -0.504231 1 N dzz - 10 -0.495310 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 3.171995D+00 - MO Center= 6.6D-18, 5.5D-12, -6.5D-18, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.577316 1 N s 2 1.260448 1 N s - 10 -1.253251 1 N dxx 13 -1.253251 1 N dyy - 15 -1.253251 1 N dzz 1 -0.433215 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 7 8 9 6 14 - overlap 1.000 0.998 0.947 0.784 0.784 0.929 0.929 0.947 0.998 0.995 - - - alpha 11 12 13 14 15 - beta 12 13 10 11 15 - overlap 0.829 0.786 0.952 0.991 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7546 (Exact = 3.7500) - - - Task times cpu: 0.9s wall: 0.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PW6B95 Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 46.7 - Time prior to 1st pass: 46.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5331071446 -5.45D+01 2.28D-02 1.18D-01 46.9 - 2.22D-03 5.40D-03 - d= 0,ls=0.0,diis 2 -54.5812119170 -4.81D-02 1.43D-03 2.30D-03 47.0 - 4.96D-03 9.07D-03 - d= 0,ls=0.0,diis 3 -54.5839363047 -2.72D-03 1.67D-03 2.81D-04 47.1 - 2.87D-03 8.61D-04 - d= 0,ls=0.0,diis 4 -54.5844787062 -5.42D-04 1.94D-04 6.39D-06 47.3 - 2.95D-04 5.03D-06 - d= 0,ls=0.0,diis 5 -54.5844836578 -4.95D-06 1.78D-05 6.41D-08 47.4 - 5.69D-06 5.08D-09 - d= 0,ls=0.0,diis 6 -54.5844836807 -2.29D-08 1.51D-06 3.54D-10 47.5 - 6.41D-07 5.67D-11 - - - Total DFT energy = -54.584483680738 - One electron energy = -74.023952462350 - Coulomb energy = 26.230207864238 - Exchange-Corr. energy = -6.790739082626 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999457688 - - Total iterative time = 0.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.567776D+01 - MO Center= -6.6D-18, 7.3D-16, -2.5D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001553 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.170412D+00 - MO Center= -9.7D-17, 5.8D-13, -1.4D-16, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.614353 1 N s 3 0.450240 1 N s - 1 -0.250942 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.834445D-01 - MO Center= -6.3D-17, -5.9D-13, -5.9D-17, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.793471 1 N py 8 0.331088 1 N py - - Vector 4 Occ=1.000000D+00 E=-5.834445D-01 - MO Center= 1.7D-16, 9.6D-14, 9.7D-17, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.707879 1 N px 6 0.358474 1 N pz - 7 0.295374 1 N px - - Vector 5 Occ=1.000000D+00 E=-5.834445D-01 - MO Center= -1.1D-16, 9.6D-14, 7.6D-17, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.707879 1 N pz 4 -0.358474 1 N px - 9 0.295374 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.829914D-01 - MO Center= 1.6D-16, -9.8D-15, 2.4D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.005557 1 N px 4 -0.761061 1 N px - 9 0.453997 1 N pz 6 -0.343610 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.829914D-01 - MO Center= -1.0D-16, -9.8D-15, 1.3D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.005557 1 N pz 6 -0.761061 1 N pz - 7 -0.453997 1 N px 4 0.343610 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.829914D-01 - MO Center= -1.6D-16, 4.0D-13, 2.4D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.103294 1 N py 5 -0.835034 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.680667D-01 - MO Center= 1.5D-16, -3.3D-13, -2.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.024803 1 N s 2 -1.249411 1 N s - 10 -0.336849 1 N dxx 13 -0.336849 1 N dyy - 15 -0.336849 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.661866D+00 - MO Center= 1.2D-15, -1.1D-13, 2.2D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.907524 1 N dyy 14 -0.705196 1 N dyz - 10 -0.540638 1 N dxx 15 -0.366886 1 N dzz - - Vector 11 Occ=0.000000D+00 E= 1.661866D+00 - MO Center= 7.4D-16, -9.0D-14, -2.5D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.574753 1 N dyz 13 0.399291 1 N dyy - 10 -0.281135 1 N dxx - - Vector 12 Occ=0.000000D+00 E= 1.661866D+00 - MO Center= 9.1D-16, -7.7D-14, 2.6D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.635214 1 N dxy 12 -0.552584 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.661866D+00 - MO Center= -6.4D-15, -2.4D-15, 2.8D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.917093 1 N dzz 10 -0.788889 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.661866D+00 - MO Center= 3.4D-15, -8.5D-15, -2.5D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.634410 1 N dxz 11 0.545455 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 3.096010D+00 - MO Center= -7.8D-18, 5.3D-14, -8.6D-18, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.616124 1 N s 10 -1.261230 1 N dxx - 13 -1.261230 1 N dyy 15 -1.261230 1 N dzz - 2 1.225155 1 N s 1 -0.431830 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.559199D+01 - MO Center= 4.8D-18, 5.2D-16, -4.3D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.004166 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.909220D-01 - MO Center= 3.9D-17, -7.8D-13, 3.7D-17, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.565265 1 N s 2 0.514960 1 N s - 1 -0.237248 1 N s - - Vector 3 Occ=0.000000D+00 E= 8.281470D-02 - MO Center= -1.5D-16, 3.7D-14, 2.4D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.540055 1 N pz 6 0.391510 1 N pz - 7 -0.392096 1 N px 4 -0.284247 1 N px - - Vector 4 Occ=0.000000D+00 E= 8.281470D-02 - MO Center= 1.3D-16, 3.7D-14, 1.4D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.540056 1 N px 4 0.391510 1 N px - 9 0.392096 1 N pz 6 0.284247 1 N pz - - Vector 5 Occ=0.000000D+00 E= 8.281470D-02 - MO Center= -1.9D-17, 1.1D-12, -4.2D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.667382 1 N py 5 0.483814 1 N py - - Vector 6 Occ=0.000000D+00 E= 7.250974D-01 - MO Center= 1.6D-16, 3.3D-13, -4.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.026725 1 N s 2 -1.259219 1 N s - 10 -0.365564 1 N dxx 13 -0.365564 1 N dyy - 15 -0.365564 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.561372D-01 - MO Center= 2.9D-16, 2.5D-15, 1.3D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.949919 1 N px 7 -0.853143 1 N px - 6 0.436411 1 N pz 9 -0.391950 1 N pz - - Vector 8 Occ=0.000000D+00 E= 7.561372D-01 - MO Center= 8.0D-17, 2.4D-15, -1.2D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.949919 1 N pz 9 -0.853143 1 N pz - 4 -0.436410 1 N px 7 0.391950 1 N px - - Vector 9 Occ=0.000000D+00 E= 7.561372D-01 - MO Center= -4.9D-16, -6.2D-13, 4.2D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.045371 1 N py 8 -0.938870 1 N py - - Vector 10 Occ=0.000000D+00 E= 1.807511D+00 - MO Center= -5.9D-16, -8.7D-18, 1.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.730752 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.807511D+00 - MO Center= 1.9D-16, -1.2D-18, -1.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.865611 1 N dxx 15 -0.865289 1 N dzz - - Vector 12 Occ=0.000000D+00 E= 1.807511D+00 - MO Center= -3.4D-16, -4.0D-14, 1.8D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.520692 1 N dxy 14 0.829009 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.807511D+00 - MO Center= 4.3D-16, -4.0D-14, -4.9D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.520430 1 N dyz 11 -0.829045 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.807511D+00 - MO Center= -1.2D-16, -5.3D-14, 2.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.999921 1 N dyy 10 -0.499635 1 N dxx - 15 -0.500285 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 3.169990D+00 - MO Center= 9.3D-18, -6.0D-15, -8.4D-18, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.577088 1 N s 2 1.260351 1 N s - 10 -1.253239 1 N dxx 13 -1.253239 1 N dyy - 15 -1.253239 1 N dzz 1 -0.433170 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 7 8 9 6 14 - overlap 1.000 0.998 0.947 0.935 0.935 0.947 0.947 0.947 0.998 0.912 - - - alpha 11 12 13 14 15 - beta 13 12 11 10 15 - overlap 0.771 0.795 0.981 0.939 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7546 (Exact = 3.7500) - - - Task times cpu: 0.9s wall: 0.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PWB6K Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 47.6 - Time prior to 1st pass: 47.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5213660425 -5.45D+01 2.28D-02 1.17D-01 47.7 - 2.22D-03 5.38D-03 - d= 0,ls=0.0,diis 2 -54.5692634245 -4.79D-02 1.42D-03 2.28D-03 47.9 - 4.93D-03 9.02D-03 - d= 0,ls=0.0,diis 3 -54.5719756256 -2.71D-03 1.67D-03 2.81D-04 48.0 - 2.89D-03 8.73D-04 - d= 0,ls=0.0,diis 4 -54.5725258813 -5.50D-04 2.01D-04 6.65D-06 48.1 - 3.15D-04 5.65D-06 - d= 0,ls=0.0,diis 5 -54.5725313289 -5.45D-06 1.80D-05 6.62D-08 48.3 - 6.45D-06 5.51D-09 - d= 0,ls=0.0,diis 6 -54.5725313526 -2.37D-08 1.57D-06 3.81D-10 48.4 - 7.46D-07 6.91D-11 - - - Total DFT energy = -54.572531352575 - One electron energy = -74.021871678523 - Coulomb energy = 26.227765478226 - Exchange-Corr. energy = -6.778425152278 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999456885 - - Total iterative time = 0.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.567647D+01 - MO Center= -2.8D-18, 6.8D-14, 1.0D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001552 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.170285D+00 - MO Center= -1.1D-16, 6.3D-11, -2.0D-16, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.614413 1 N s 3 0.449912 1 N s - 1 -0.250930 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.826355D-01 - MO Center= 1.8D-14, -6.1D-11, -1.2D-14, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.793294 1 N py 8 0.331322 1 N py - - Vector 4 Occ=1.000000D+00 E=-5.826355D-01 - MO Center= -3.5D-15, 1.4D-11, 1.6D-14, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.773736 1 N pz 9 0.323154 1 N pz - 4 -0.175064 1 N px - - Vector 5 Occ=1.000000D+00 E=-5.826355D-01 - MO Center= -1.4D-14, 1.4D-11, -3.1D-15, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.773736 1 N px 7 0.323154 1 N px - 6 0.175064 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.842682D-01 - MO Center= 2.3D-14, -1.7D-12, -4.9D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.996783 1 N pz 6 -0.754620 1 N pz - 7 -0.472787 1 N px 4 0.357926 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.842682D-01 - MO Center= 1.3D-13, -1.7D-12, 6.3D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.996783 1 N px 4 -0.754620 1 N px - 9 0.472787 1 N pz 6 -0.357926 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.842682D-01 - MO Center= -1.6D-13, 2.4D-10, -1.4D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.103224 1 N py 5 -0.835202 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.693076D-01 - MO Center= 1.1D-15, -2.3D-10, 3.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.025023 1 N s 2 -1.249213 1 N s - 10 -0.336981 1 N dxx 13 -0.336981 1 N dyy - 15 -0.336981 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.663411D+00 - MO Center= 5.7D-13, -1.2D-11, 2.5D-12, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.691922 1 N dxy 12 -0.356521 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.663411D+00 - MO Center= -3.5D-14, -1.5D-11, 3.0D-12, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.957331 1 N dyz 13 -0.832177 1 N dyy - 15 0.454334 1 N dzz 10 0.377843 1 N dxx - - Vector 12 Occ=0.000000D+00 E= 1.663411D+00 - MO Center= -7.2D-13, -1.4D-11, -3.5D-12, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.438303 1 N dyz 13 0.551965 1 N dyy - 10 -0.290117 1 N dxx 15 -0.261848 1 N dzz - - Vector 13 Occ=0.000000D+00 E= 1.663411D+00 - MO Center= -5.0D-13, -5.1D-14, 4.5D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.879024 1 N dxx 15 -0.849687 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.663411D+00 - MO Center= 6.9D-13, -5.6D-13, -2.5D-12, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.692747 1 N dxz 11 0.351028 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 3.098925D+00 - MO Center= 2.0D-17, 2.1D-12, 2.8D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.615938 1 N s 10 -1.261194 1 N dxx - 13 -1.261194 1 N dyy 15 -1.261194 1 N dzz - 2 1.225327 1 N s 1 -0.431844 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.559011D+01 - MO Center= 6.5D-18, 5.0D-14, -4.9D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.004187 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.893476D-01 - MO Center= 9.0D-17, -1.2D-10, 6.7D-17, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.563926 1 N s 2 0.514563 1 N s - 1 -0.237008 1 N s - - Vector 3 Occ=0.000000D+00 E= 8.530804D-02 - MO Center= -2.9D-17, -2.5D-12, 4.8D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.666967 1 N px 4 0.484088 1 N px - - Vector 4 Occ=0.000000D+00 E= 8.530804D-02 - MO Center= -7.9D-17, -2.5D-12, 1.4D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.666967 1 N pz 6 0.484088 1 N pz - - Vector 5 Occ=0.000000D+00 E= 8.530804D-02 - MO Center= -5.2D-17, 1.1D-10, -2.2D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.667070 1 N py 5 0.484162 1 N py - - Vector 6 Occ=0.000000D+00 E= 7.290991D-01 - MO Center= 1.4D-15, -2.5D-09, -6.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.027001 1 N s 2 -1.258984 1 N s - 10 -0.365677 1 N dxx 13 -0.365677 1 N dyy - 15 -0.365677 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.603002D-01 - MO Center= -1.4D-14, -2.9D-13, 1.8D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.036952 1 N px 7 -0.931673 1 N px - - Vector 8 Occ=0.000000D+00 E= 7.603002D-01 - MO Center= -2.2D-16, -2.9D-13, -1.5D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.036952 1 N pz 9 -0.931673 1 N pz - - Vector 9 Occ=0.000000D+00 E= 7.603002D-01 - MO Center= 1.3D-14, 2.5D-09, 3.6D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.045210 1 N py 8 -0.939093 1 N py - - Vector 10 Occ=0.000000D+00 E= 1.809601D+00 - MO Center= -3.5D-14, 4.4D-16, 2.5D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.731513 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.809601D+00 - MO Center= -1.1D-14, 5.8D-16, -3.9D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.865679 1 N dxx 15 -0.865788 1 N dzz - - Vector 12 Occ=0.000000D+00 E= 1.809601D+00 - MO Center= 4.1D-14, 2.8D-12, 4.0D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.641482 1 N dyz 11 -0.551601 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.809601D+00 - MO Center= -7.2D-15, 2.8D-12, 5.2D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.641802 1 N dxy 14 0.551708 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.809601D+00 - MO Center= 1.2D-14, 3.7D-12, -9.7D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.999954 1 N dyy 10 -0.499976 1 N dxx - 15 -0.499977 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 3.175047D+00 - MO Center= 6.1D-18, 5.0D-12, -1.0D-18, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.577213 1 N s 2 1.260747 1 N s - 10 -1.253203 1 N dxx 13 -1.253203 1 N dyy - 15 -1.253203 1 N dzz 1 -0.433260 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 8 7 9 6 13 - overlap 1.000 0.998 0.947 0.920 0.920 0.798 0.798 0.947 0.998 0.914 - - - alpha 11 12 13 14 15 - beta 14 12 11 10 15 - overlap 0.836 0.775 0.998 0.978 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7546 (Exact = 3.7500) - - - Task times cpu: 0.9s wall: 0.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VS98 Correlation (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 48.5 - Time prior to 1st pass: 48.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5733473872 -5.46D+01 2.26D-02 1.18D-01 48.6 - 3.69D-03 1.98D-02 - d= 0,ls=0.0,diis 2 -54.6188314569 -4.55D-02 1.06D-03 1.87D-03 48.7 - 4.82D-03 8.57D-03 - d= 0,ls=0.0,diis 3 -54.6211729799 -2.34D-03 1.26D-03 1.96D-04 48.9 - 2.53D-03 5.54D-04 - d= 0,ls=0.0,diis 4 -54.6215562463 -3.83D-04 2.05D-04 4.89D-06 49.0 - 5.19D-04 1.48D-05 - d= 0,ls=0.0,diis 5 -54.6215655174 -9.27D-06 7.61D-06 1.57D-08 49.1 - 9.33D-06 4.44D-09 - d= 0,ls=0.0,diis 6 -54.6215655238 -6.38D-09 1.27D-06 3.54D-10 49.3 - 4.69D-07 3.90D-11 - - - Total DFT energy = -54.621565523783 - One electron energy = -74.007778812565 - Coulomb energy = 26.214841141413 - Exchange-Corr. energy = -6.828627852631 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999426871 - - Total iterative time = 0.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.567793D+01 - MO Center= 3.6D-17, 4.7D-17, 5.5D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.002679 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.185413D+00 - MO Center= 3.2D-14, 3.2D-14, 3.2D-14, r^2= 5.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.625546 1 N s 3 0.434280 1 N s - 1 -0.250201 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.800686D-01 - MO Center= -6.7D-15, 1.3D-14, 5.1D-15, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.671687 1 N px 5 -0.407685 1 N py - 7 0.290488 1 N px 8 -0.176314 1 N py - - Vector 4 Occ=1.000000D+00 E=-5.800686D-01 - MO Center= -2.3D-14, -4.3D-14, -3.9D-15, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.666108 1 N py 4 0.397238 1 N px - 8 0.288076 1 N py 7 0.171796 1 N px - - Vector 5 Occ=1.000000D+00 E=-5.800686D-01 - MO Center= 9.2D-15, 8.9D-15, -2.2D-14, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.774718 1 N pz 9 0.335047 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.632856D-01 - MO Center= 4.5D-14, -1.3D-14, -2.1D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.977778 1 N px 4 -0.747681 1 N px - 9 -0.430636 1 N pz 6 0.329296 1 N pz - 8 -0.263942 1 N py 5 0.201830 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.632856D-01 - MO Center= -2.1D-15, 3.3D-14, -2.5D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.896162 1 N py 5 -0.685271 1 N py - 9 -0.637607 1 N pz 6 0.487561 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.632856D-01 - MO Center= 1.6D-13, 1.8D-13, 2.5D-13, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.786875 1 N pz 6 -0.601703 1 N pz - 8 0.581714 1 N py 7 0.503586 1 N px - 5 -0.444821 1 N py 4 -0.385079 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.482078D-01 - MO Center= -2.0D-13, -2.0D-13, -2.0D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.047503 1 N s 2 -1.229628 1 N s - 10 -0.351662 1 N dxx 13 -0.351662 1 N dyy - 15 -0.351662 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.667986D+00 - MO Center= -2.8D-15, -7.3D-16, -3.2D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.132772 1 N dyz 11 1.021041 1 N dxy - 12 -0.795119 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.667986D+00 - MO Center= -7.0D-15, -3.6D-15, -6.4D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.492285 1 N dxz 14 0.788503 1 N dyz - 11 0.225222 1 N dxy 13 -0.181291 1 N dyy - - Vector 12 Occ=0.000000D+00 E= 1.667986D+00 - MO Center= -1.3D-15, -5.7D-15, 3.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.360633 1 N dxy 14 -0.883647 1 N dyz - 12 0.363163 1 N dxz 13 0.280264 1 N dyy - - Vector 13 Occ=0.000000D+00 E= 1.667986D+00 - MO Center= 3.2D-16, -6.0D-15, -3.2D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.910655 1 N dyy 15 -0.651909 1 N dzz - 14 0.545911 1 N dyz 10 -0.258746 1 N dxx - 11 -0.226959 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.667986D+00 - MO Center= -6.5D-15, -8.7D-16, -3.9D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.949525 1 N dxx 15 -0.736528 1 N dzz - 13 -0.212997 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 3.098040D+00 - MO Center= 7.7D-16, 7.6D-16, 7.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.591693 1 N s 10 -1.257145 1 N dxx - 13 -1.257145 1 N dyy 15 -1.257145 1 N dzz - 2 1.239404 1 N s 1 -0.430131 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.558860D+01 - MO Center= 1.3D-17, 1.6D-17, 4.4D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.005723 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.109688D-01 - MO Center= -4.4D-14, -4.4D-14, -4.4D-14, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.565432 1 N s 2 0.532547 1 N s - 1 -0.238174 1 N s - - Vector 3 Occ=0.000000D+00 E= 5.743172D-02 - MO Center= 7.9D-14, 3.7D-14, 2.7D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.567570 1 N px 4 0.438535 1 N px - 8 0.256163 1 N py 5 0.197926 1 N py - 9 0.187772 1 N pz - - Vector 4 Occ=0.000000D+00 E= 5.743172D-02 - MO Center= -1.7D-14, 3.3D-14, 1.8D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.504868 1 N py 5 0.390088 1 N py - 7 -0.314787 1 N px 9 0.262738 1 N pz - 4 -0.243221 1 N px 6 0.203005 1 N pz - - Vector 5 Occ=0.000000D+00 E= 5.743172D-02 - MO Center= 9.4D-16, -6.6D-15, 1.7D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.564557 1 N pz 6 0.436207 1 N pz - 8 -0.320160 1 N py 5 -0.247373 1 N py - - Vector 6 Occ=0.000000D+00 E= 6.638398D-01 - MO Center= -2.0D-13, -2.0D-13, -2.1D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.005267 1 N s 2 -1.275555 1 N s - 10 -0.345885 1 N dxx 13 -0.345885 1 N dyy - 15 -0.345885 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 7.078989D-01 - MO Center= 2.3D-14, 2.2D-13, 1.5D-14, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.028795 1 N py 8 -0.943646 1 N py - - Vector 8 Occ=0.000000D+00 E= 7.078989D-01 - MO Center= 2.1D-13, -2.6D-14, 7.0D-14, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.974459 1 N px 7 -0.893807 1 N px - 6 0.331266 1 N pz 9 -0.303848 1 N pz - - Vector 9 Occ=0.000000D+00 E= 7.078989D-01 - MO Center= -3.8D-14, -3.3D-15, 1.1D-13, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.979795 1 N pz 9 -0.898702 1 N pz - 4 -0.336830 1 N px 7 0.308952 1 N px - - Vector 10 Occ=0.000000D+00 E= 1.749366D+00 - MO Center= -1.2D-15, -1.9D-15, 7.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.484634 1 N dxy 14 -0.816112 1 N dyz - 12 -0.349033 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.749366D+00 - MO Center= -2.7D-15, -1.4D-15, -2.9D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.610708 1 N dxz 11 0.550298 1 N dxy - 14 0.312075 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.749366D+00 - MO Center= -7.5D-16, -1.3D-15, -2.5D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.492197 1 N dyz 11 0.700138 1 N dxy - 12 -0.527913 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.749366D+00 - MO Center= -4.1D-16, -2.9D-15, -8.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.990149 1 N dyy 15 -0.610091 1 N dzz - 10 -0.380058 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.749366D+00 - MO Center= -2.2D-15, 1.4D-16, -1.7D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.923179 1 N dxx 15 -0.789940 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 3.062561D+00 - MO Center= 1.1D-15, 1.1D-15, 1.1D-15, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.604217 1 N s 10 -1.258797 1 N dxx - 13 -1.258797 1 N dyy 15 -1.258797 1 N dzz - 2 1.236305 1 N s 1 -0.428735 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 8 7 7 6 12 - overlap 1.000 0.998 0.761 0.786 0.880 0.706 0.732 0.591 0.998 0.942 - - - alpha 11 12 13 14 15 - beta 11 10 13 14 15 - overlap 0.932 0.874 0.940 0.986 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7548 (Exact = 3.7500) - - - Task times cpu: 0.9s wall: 0.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 ACM (AD Becke, J.Chem.Phys. 98, 5648 (1993) doi:10.1063/1.464913) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 49.3 - Time prior to 1st pass: 49.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5309175068 -5.45D+01 3.13D-02 1.17D-01 49.5 - 3.08D-03 5.75D-03 - d= 0,ls=0.0,diis 2 -54.5628915412 -3.20D-02 9.77D-03 2.79D-02 49.6 - 6.50D-03 1.85D-02 - d= 0,ls=0.0,diis 3 -54.5750798817 -1.22D-02 5.43D-04 2.67D-05 49.7 - 1.04D-03 1.24D-04 - d= 0,ls=0.0,diis 4 -54.5751495460 -6.97D-05 5.04D-05 1.49D-07 49.9 - 1.63D-04 2.94D-06 - d= 0,ls=0.0,diis 5 -54.5751507356 -1.19D-06 3.19D-06 1.97D-09 50.0 - 5.92D-07 4.10D-11 - d= 0,ls=0.0,diis 6 -54.5751507362 -5.64D-10 5.86D-08 4.65D-13 50.1 - 3.04D-08 6.21D-14 - - - Total DFT energy = -54.575150736152 - One electron energy = -73.933414248352 - Coulomb energy = 26.112291754898 - Exchange-Corr. energy = -6.754028242698 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999419241 - - Total iterative time = 0.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.443552D+01 - MO Center= 5.5D-18, -2.5D-18, -6.7D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999508 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.188756D-01 - MO Center= -1.4D-16, -3.1D-17, -7.3D-17, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.600627 1 N s 3 0.479993 1 N s - 1 -0.253089 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.629899D-01 - MO Center= 1.3D-16, -2.5D-17, 8.6D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.705236 1 N px 7 0.307835 1 N px - 5 -0.262855 1 N py 6 0.222207 1 N pz - - Vector 4 Occ=1.000000D+00 E=-3.629899D-01 - MO Center= -6.8D-17, 6.6D-17, -3.7D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.721294 1 N py 8 0.314845 1 N py - 4 0.296450 1 N px - - Vector 5 Occ=1.000000D+00 E=-3.629899D-01 - MO Center= 7.4D-18, 7.2D-17, -9.1D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.747510 1 N pz 9 0.326288 1 N pz - 4 -0.174889 1 N px 5 0.162691 1 N py - - Vector 6 Occ=0.000000D+00 E= 4.211992D-01 - MO Center= -1.3D-15, 3.0D-16, 3.9D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.040842 1 N px 4 -0.798040 1 N px - 9 -0.286216 1 N pz 6 0.219449 1 N pz - 8 -0.210410 1 N py 5 0.161327 1 N py - - Vector 7 Occ=0.000000D+00 E= 4.211992D-01 - MO Center= -6.6D-16, -3.7D-16, -2.0D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.035549 1 N pz 6 -0.793982 1 N pz - 7 0.321822 1 N px 4 -0.246750 1 N px - 8 0.183334 1 N py - - Vector 8 Occ=0.000000D+00 E= 4.211992D-01 - MO Center= -1.7D-18, -4.8D-17, 1.8D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.063795 1 N py 5 -0.815639 1 N py - 9 -0.235078 1 N pz 6 0.180240 1 N pz - 7 0.150407 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.117256D-01 - MO Center= 1.7D-15, 3.2D-16, 1.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.984826 1 N s 2 -1.282414 1 N s - 10 -0.310731 1 N dxx 13 -0.310731 1 N dyy - 15 -0.310731 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.423283D+00 - MO Center= -8.5D-17, 1.3D-16, -1.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.284989 1 N dxy 12 -0.849533 1 N dxz - 14 0.789348 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.423283D+00 - MO Center= 2.0D-16, 1.3D-16, 1.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.287489 1 N dxz 14 1.104946 1 N dyz - 13 -0.179214 1 N dyy 11 0.157726 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.423283D+00 - MO Center= -1.8D-16, -3.0D-17, 1.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.148548 1 N dxy 14 -1.039599 1 N dyz - 12 0.768015 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.423283D+00 - MO Center= 2.3D-16, 8.9D-17, -2.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.948074 1 N dxx 13 -0.725349 1 N dyy - 15 -0.222726 1 N dzz 14 -0.165020 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.423283D+00 - MO Center= -1.7D-17, 1.5D-16, -7.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.968250 1 N dzz 13 -0.662640 1 N dyy - 10 -0.305609 1 N dxx 14 -0.219152 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.754128D+00 - MO Center= -1.1D-17, 3.2D-17, -4.1D-18, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.656657 1 N s 10 -1.267980 1 N dxx - 13 -1.267980 1 N dyy 15 -1.267980 1 N dzz - 2 1.197550 1 N s 1 -0.434074 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.437063D+01 - MO Center= 7.6D-18, 1.4D-18, -3.1D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001337 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.079300D-01 - MO Center= 3.0D-16, 2.6D-16, 2.9D-16, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.557493 1 N s 2 0.532341 1 N s - 1 -0.244563 1 N s - - Vector 3 Occ=0.000000D+00 E=-9.623870D-02 - MO Center= -3.9D-16, 4.1D-17, -8.6D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.645223 1 N px 7 0.480161 1 N px - - Vector 4 Occ=0.000000D+00 E=-9.623870D-02 - MO Center= 3.7D-17, -1.3D-17, -3.5D-16, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.639738 1 N pz 9 0.476079 1 N pz - - Vector 5 Occ=0.000000D+00 E=-9.623870D-02 - MO Center= 9.0D-17, -1.7D-16, -3.5D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.654572 1 N py 8 0.487118 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.353750D-01 - MO Center= -5.6D-16, -1.3D-16, 2.4D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.014905 1 N pz 6 -0.919410 1 N pz - 7 -0.229021 1 N px 4 0.207472 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.353750D-01 - MO Center= -7.1D-16, 5.7D-16, -1.2D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.797912 1 N px 4 -0.722834 1 N px - 8 -0.653747 1 N py 5 0.592234 1 N py - - Vector 8 Occ=0.000000D+00 E= 5.353750D-01 - MO Center= 1.5D-15, 1.9D-15, 4.5D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.809381 1 N py 5 -0.733224 1 N py - 7 0.629440 1 N px 4 -0.570215 1 N px - 9 0.184436 1 N pz 6 -0.167082 1 N pz - - Vector 9 Occ=0.000000D+00 E= 6.042613D-01 - MO Center= -2.5D-16, -2.3D-15, -2.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.994140 1 N s 2 -1.283857 1 N s - 10 -0.336277 1 N dxx 13 -0.336277 1 N dyy - 15 -0.336277 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.571325D+00 - MO Center= 1.7D-17, 8.4D-18, -2.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.721246 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.571325D+00 - MO Center= -2.0D-16, 1.4D-16, -2.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.357683 1 N dyz 11 1.071104 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.571325D+00 - MO Center= -2.2D-16, -7.7D-17, 1.8D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.347434 1 N dxy 14 -1.069732 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.571325D+00 - MO Center= -7.3D-17, -1.6D-17, -1.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.992761 1 N dzz 10 -0.548959 1 N dxx - 13 -0.443802 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.571325D+00 - MO Center= -8.0D-17, -2.0D-16, -1.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 -0.893864 1 N dyy 10 0.825876 1 N dxx - 11 0.153072 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 2.892033D+00 - MO Center= 2.6D-17, 2.1D-17, 1.5D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.620804 1 N s 10 -1.261443 1 N dxx - 13 -1.261443 1 N dyy 15 -1.261443 1 N dzz - 2 1.227924 1 N s 1 -0.434622 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 7 6 8 9 11 - overlap 1.000 0.999 0.916 0.913 0.987 0.801 0.836 0.789 0.999 0.824 - - - alpha 11 12 13 14 15 - beta 10 12 14 13 15 - overlap 0.768 0.915 0.946 0.944 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7521 (Exact = 3.7500) - - - Task times cpu: 0.9s wall: 0.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 B1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 50.2 - Time prior to 1st pass: 50.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5317715035 -5.45D+01 3.09D-02 1.19D-01 50.3 - 2.84D-03 4.07D-03 - d= 0,ls=0.0,diis 2 -54.5670858503 -3.53D-02 8.83D-03 2.41D-02 50.5 - 6.52D-03 1.87D-02 - d= 0,ls=0.0,diis 3 -54.5780083686 -1.09D-02 5.50D-04 2.22D-05 50.6 - 1.40D-03 2.16D-04 - d= 0,ls=0.0,diis 4 -54.5781141105 -1.06D-04 7.59D-05 5.15D-07 50.8 - 1.52D-04 2.17D-06 - d= 0,ls=0.0,diis 5 -54.5781152861 -1.18D-06 3.94D-06 2.64D-09 50.9 - 1.06D-06 1.98D-10 - d= 0,ls=0.0,diis 6 -54.5781152869 -8.05D-10 6.07D-08 5.30D-13 51.1 - 2.34D-08 1.73D-13 - - - Total DFT energy = -54.578115286929 - One electron energy = -73.953625717686 - Coulomb energy = 26.138397336656 - Exchange-Corr. energy = -6.762886905899 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999429176 - - Total iterative time = 0.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.455666D+01 - MO Center= -6.4D-18, -6.8D-18, -1.2D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000063 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.390583D-01 - MO Center= -4.3D-17, -2.0D-16, -3.1D-16, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.605388 1 N s 3 0.476881 1 N s - 1 -0.252986 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.734085D-01 - MO Center= 2.0D-16, 2.2D-16, 2.7D-16, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.523590 1 N py 6 0.495916 1 N pz - 4 0.314959 1 N px 8 0.226000 1 N py - 9 0.214054 1 N pz - - Vector 4 Occ=1.000000D+00 E=-3.734085D-01 - MO Center= -5.3D-17, 4.2D-18, 1.1D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.553929 1 N py 4 -0.485954 1 N px - 6 -0.276209 1 N pz 8 0.239095 1 N py - 7 -0.209754 1 N px - - Vector 5 Occ=1.000000D+00 E=-3.734085D-01 - MO Center= -2.4D-17, -4.3D-17, -8.0D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.545028 1 N pz 4 0.532850 1 N px - 9 -0.235253 1 N pz 7 0.229996 1 N px - 5 0.195691 1 N py - - Vector 6 Occ=0.000000D+00 E= 4.416845D-01 - MO Center= -9.2D-16, -7.1D-16, -3.4D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.832161 1 N px 8 0.655191 1 N py - 4 -0.635974 1 N px 5 -0.500725 1 N py - 9 0.299558 1 N pz 6 -0.228935 1 N pz - - Vector 7 Occ=0.000000D+00 E= 4.416845D-01 - MO Center= 2.8D-17, -1.2D-16, 3.4D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.024283 1 N pz 6 -0.782802 1 N pz - 8 -0.399234 1 N py 5 0.305112 1 N py - - Vector 8 Occ=0.000000D+00 E= 4.416845D-01 - MO Center= 5.7D-16, -6.2D-16, -2.1D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.789201 1 N py 7 0.718367 1 N px - 5 0.603142 1 N py 4 -0.549007 1 N px - 9 -0.269464 1 N pz 6 0.205936 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.334078D-01 - MO Center= 3.1D-16, 1.6D-15, 1.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.989016 1 N s 2 -1.278722 1 N s - 10 -0.312986 1 N dxx 13 -0.312986 1 N dyy - 15 -0.312986 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.452005D+00 - MO Center= -1.0D-16, -2.3D-16, -1.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.403099 1 N dyz 11 0.969645 1 N dxy - 12 0.178526 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.452005D+00 - MO Center= -1.8D-16, 3.5D-17, 7.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.347082 1 N dxy 14 -0.865483 1 N dyz - 12 -0.652624 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.452005D+00 - MO Center= 1.6D-16, -4.0D-17, 1.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.590492 1 N dxz 14 -0.503956 1 N dyz - 11 0.450049 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.452005D+00 - MO Center= -3.2D-17, 2.1D-17, -9.2D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.941165 1 N dzz 10 -0.739102 1 N dxx - 13 -0.202063 1 N dyy 11 -0.195070 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.452005D+00 - MO Center= -1.2D-17, 6.9D-17, 9.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.972211 1 N dyy 10 -0.669950 1 N dxx - 15 -0.302261 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.781749D+00 - MO Center= -1.1D-17, -4.4D-17, -6.5D-17, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.652522 1 N s 10 -1.267425 1 N dxx - 13 -1.267425 1 N dyy 15 -1.267425 1 N dzz - 2 1.199105 1 N s 1 -0.433047 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.449525D+01 - MO Center= 6.1D-18, 3.7D-19, -1.1D-19, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001841 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.234217D-01 - MO Center= 3.7D-16, 3.4D-16, 2.0D-16, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.566291 1 N s 2 0.525827 1 N s - 1 -0.243289 1 N s - - Vector 3 Occ=0.000000D+00 E=-7.868012D-02 - MO Center= -4.4D-17, -2.1D-17, 4.3D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.433266 1 N py 6 -0.375799 1 N pz - 8 0.350208 1 N py 9 -0.303757 1 N pz - 4 0.279764 1 N px 7 0.226133 1 N px - - Vector 4 Occ=0.000000D+00 E=-7.868012D-02 - MO Center= -9.3D-17, -8.6D-17, -1.3D-16, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.503261 1 N pz 9 0.406785 1 N pz - 5 0.383751 1 N py 8 0.310185 1 N py - - Vector 5 Occ=0.000000D+00 E=-7.868012D-02 - MO Center= 5.7D-17, 4.0D-17, 1.0D-18, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.567687 1 N px 7 0.458860 1 N px - 5 -0.268752 1 N py 8 -0.217232 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.494560D-01 - MO Center= -1.6D-15, -1.8D-15, -4.4D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.759615 1 N py 5 0.707271 1 N py - 7 -0.669815 1 N px 4 0.623659 1 N px - 9 -0.187512 1 N pz 6 0.174591 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.494560D-01 - MO Center= -1.4D-15, 1.2D-15, 4.3D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.775202 1 N px 4 0.721784 1 N px - 8 0.677742 1 N py 5 -0.631040 1 N py - - Vector 8 Occ=0.000000D+00 E= 5.494560D-01 - MO Center= 5.1D-17, 8.7D-17, -4.9D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.012478 1 N pz 6 0.942710 1 N pz - 8 0.156457 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.077084D-01 - MO Center= 2.7D-15, 4.7D-16, 7.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.995164 1 N s 2 -1.283563 1 N s - 10 -0.339136 1 N dxx 13 -0.339136 1 N dyy - 15 -0.339136 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.585560D+00 - MO Center= 1.6D-16, -1.1D-16, 9.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.290246 1 N dxy 12 -1.142875 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.585560D+00 - MO Center= 5.8D-17, 5.7D-17, -1.9D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.288756 1 N dxz 11 1.133050 1 N dxy - 14 0.221657 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.585560D+00 - MO Center= -2.6D-17, 8.0D-17, 3.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.706239 1 N dyz 11 -0.165028 1 N dxy - 12 -0.156616 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.585560D+00 - MO Center= -9.4D-17, -7.3D-17, 3.8D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.861643 1 N dxx 13 -0.862583 1 N dyy - 11 0.152444 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.585560D+00 - MO Center= 6.3D-18, 1.2D-16, -2.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.992556 1 N dzz 10 -0.499269 1 N dxx - 13 -0.493287 1 N dyy 14 -0.196991 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.904412D+00 - MO Center= -6.3D-18, -4.4D-18, 7.7D-18, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.616486 1 N s 10 -1.260674 1 N dxx - 13 -1.260674 1 N dyy 15 -1.260674 1 N dzz - 2 1.231028 1 N s 1 -0.434212 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 8 7 9 12 - overlap 1.000 0.999 0.935 0.896 0.862 0.967 0.962 0.955 0.998 0.751 - - - alpha 11 12 13 14 15 - beta 10 11 14 13 15 - overlap 0.817 0.817 0.941 0.938 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7529 (Exact = 3.7500) - - - Task times cpu: 0.9s wall: 0.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.53000000 Hartree-Fock Exchange - 0.27000000 Moller-Plesset 2nd Order Correlation - 1.00000000 B2PLYP (S Grimme, J.Chem.Phys. 124, 034108 (2006) doi:10.1063/1.2148954) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 51.1 - Time prior to 1st pass: 51.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.4826035858 -5.45D+01 2.68D-02 1.13D-01 51.2 - 2.63D-03 3.26D-03 - d= 0,ls=0.0,diis 2 -54.5224916274 -3.99D-02 5.10D-03 1.01D-02 51.3 - 5.97D-03 1.38D-02 - d= 0,ls=0.0,diis 3 -54.5279707380 -5.48D-03 8.98D-04 7.71D-05 51.4 - 1.87D-03 3.63D-04 - d= 0,ls=0.0,diis 4 -54.5281739247 -2.03D-04 1.19D-04 1.73D-06 51.6 - 1.86D-04 2.72D-06 - d= 0,ls=0.0,diis 5 -54.5281759703 -2.05D-06 9.00D-06 1.47D-08 51.7 - 1.15D-06 4.14D-10 - d= 0,ls=0.0,diis 6 -54.5281759747 -4.46D-09 1.70D-07 4.30D-12 51.8 - 5.23D-08 1.03D-12 - - - Total DFT energy = -54.528175974749 - One electron energy = -73.946935031337 - Coulomb energy = 26.131971487935 - Exchange-Corr. energy = -6.713212431347 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999426733 - - Total iterative time = 0.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.495325D+01 - MO Center= -7.1D-18, -8.0D-18, 1.5D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000304 1 N s - - Vector 2 Occ=1.000000D+00 E=-9.521570D-01 - MO Center= -5.1D-17, 7.2D-18, -2.3D-16, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.607044 1 N s 3 0.472445 1 N s - 1 -0.253012 1 N s - - Vector 3 Occ=1.000000D+00 E=-4.425193D-01 - MO Center= -8.9D-17, 1.0D-16, -6.2D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.783217 1 N py 8 0.339042 1 N py - - Vector 4 Occ=1.000000D+00 E=-4.425193D-01 - MO Center= 1.2D-16, 9.1D-18, 1.3D-16, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.673520 1 N px 6 0.405320 1 N pz - 7 0.291556 1 N px 9 0.175457 1 N pz - - Vector 5 Occ=1.000000D+00 E=-4.425193D-01 - MO Center= 1.7D-17, 4.2D-17, 8.8D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.672289 1 N pz 4 -0.402409 1 N px - 9 0.291023 1 N pz 7 -0.174196 1 N px - - Vector 6 Occ=0.000000D+00 E= 4.916478D-01 - MO Center= 7.2D-17, -1.6D-17, -6.3D-18, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.088109 1 N py 5 -0.832275 1 N py - 7 -0.161895 1 N px - - Vector 7 Occ=0.000000D+00 E= 4.916478D-01 - MO Center= -1.4D-15, -1.7D-16, -1.4D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.082892 1 N px 4 -0.828284 1 N px - 8 0.163916 1 N py - - Vector 8 Occ=0.000000D+00 E= 4.916478D-01 - MO Center= -4.9D-18, 1.5D-17, -1.0D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.094859 1 N pz 6 -0.837438 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.833310D-01 - MO Center= 1.3D-15, 1.8D-16, 1.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.003882 1 N s 2 -1.267368 1 N s - 10 -0.323770 1 N dxx 13 -0.323770 1 N dyy - 15 -0.323770 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.542239D+00 - MO Center= 7.6D-17, -1.7D-17, 3.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.423411 1 N dxz 11 -0.900112 1 N dxy - 14 0.366073 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.542239D+00 - MO Center= -1.9D-16, 5.1D-17, -1.9D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.253176 1 N dxy 14 1.023863 1 N dyz - 12 0.489152 1 N dxz 15 0.192030 1 N dzz - 13 -0.184557 1 N dyy - - Vector 12 Occ=0.000000D+00 E= 1.542239D+00 - MO Center= -6.7D-17, 1.1D-16, 1.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.218931 1 N dyz 12 -0.850761 1 N dxz - 11 -0.786806 1 N dxy 13 -0.219716 1 N dyy - 15 0.191285 1 N dzz - - Vector 13 Occ=0.000000D+00 E= 1.542239D+00 - MO Center= -1.5D-19, -2.3D-17, 1.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.855758 1 N dyy 15 -0.771490 1 N dzz - 14 0.574703 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.542239D+00 - MO Center= 6.5D-17, -3.6D-17, -5.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.994713 1 N dxx 15 -0.566959 1 N dzz - 13 -0.427754 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.908864D+00 - MO Center= 2.9D-18, -3.0D-17, -1.7D-17, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.635749 1 N s 10 -1.264706 1 N dxx - 13 -1.264706 1 N dyy 15 -1.264706 1 N dzz - 2 1.210271 1 N s 1 -0.432888 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.487984D+01 - MO Center= 3.4D-18, -3.9D-18, -3.7D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.002373 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.706557D-01 - MO Center= 1.4D-16, 1.1D-16, 1.4D-16, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.574597 1 N s 2 0.522549 1 N s - 1 -0.242712 1 N s - - Vector 3 Occ=0.000000D+00 E=-9.644880D-03 - MO Center= 4.3D-17, 5.4D-17, 2.3D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.456200 1 N py 5 0.452504 1 N py - 9 -0.283901 1 N pz 6 -0.281601 1 N pz - 7 0.219438 1 N px 4 0.217660 1 N px - - Vector 4 Occ=0.000000D+00 E=-9.644880D-03 - MO Center= -6.0D-17, -3.4D-17, -5.3D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.496999 1 N pz 6 0.492972 1 N pz - 8 0.299009 1 N py 5 0.296587 1 N py - - Vector 5 Occ=0.000000D+00 E=-9.644880D-03 - MO Center= -1.3D-16, 6.8D-17, 3.3D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.536900 1 N px 4 0.532550 1 N px - 8 -0.198359 1 N py 5 -0.196752 1 N py - - Vector 6 Occ=0.000000D+00 E= 6.184946D-01 - MO Center= -1.3D-18, -5.4D-17, 2.6D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.899037 1 N py 8 -0.896579 1 N py - 6 -0.429712 1 N pz 9 0.428537 1 N pz - - Vector 7 Occ=0.000000D+00 E= 6.184946D-01 - MO Center= 8.9D-16, -3.7D-16, -6.7D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.754714 1 N px 7 -0.752650 1 N px - 6 -0.571366 1 N pz 9 0.569804 1 N pz - 5 -0.315263 1 N py 8 0.314401 1 N py - - Vector 8 Occ=0.000000D+00 E= 6.184946D-01 - MO Center= 7.0D-16, 3.2D-16, 7.5D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.695939 1 N pz 9 -0.694036 1 N pz - 4 0.650636 1 N px 7 -0.648857 1 N px - 5 0.296285 1 N py 8 -0.295475 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.547582D-01 - MO Center= -1.6D-15, 8.5D-17, -1.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.009163 1 N s 2 -1.273073 1 N s - 10 -0.351634 1 N dxx 13 -0.351634 1 N dyy - 15 -0.351634 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.691995D+00 - MO Center= -7.4D-17, 7.2D-17, 2.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.269958 1 N dxz 11 1.147597 1 N dxy - 14 0.242449 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.691995D+00 - MO Center= -5.8D-17, 2.2D-17, 1.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -1.112249 1 N dxz 11 1.048549 1 N dxy - 14 0.803176 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.691995D+00 - MO Center= -3.9D-17, 1.3D-16, 1.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.453515 1 N dyz 11 -0.755020 1 N dxy - 12 0.376611 1 N dxz 13 0.217591 1 N dyy - 10 -0.200127 1 N dxx - - Vector 13 Occ=0.000000D+00 E= 1.691995D+00 - MO Center= -1.5D-17, -1.6D-16, -9.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.863974 1 N dzz 13 0.851792 1 N dyy - 14 -0.196917 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.691995D+00 - MO Center= 6.6D-17, 1.9D-17, -1.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.974654 1 N dxx 15 -0.499966 1 N dzz - 13 -0.474689 1 N dyy 14 0.380323 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 3.014541D+00 - MO Center= -1.9D-17, -2.7D-17, -2.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.596084 1 N s 10 -1.257237 1 N dxx - 13 -1.257237 1 N dyy 15 -1.257237 1 N dzz - 2 1.243247 1 N s 1 -0.433712 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 3 6 8 7 9 11 - overlap 1.000 0.998 0.710 0.846 0.661 0.872 0.734 0.632 0.998 0.740 - - - alpha 11 12 13 14 15 - beta 10 12 13 14 15 - overlap 0.770 0.644 0.892 0.978 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7534 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3LYP (PJ Stephens, FJ Devlin, CF Chabalowski, MJ Frisch, J.Phys.Chem. 98, 11623 (1994) doi:10.1021/j100096a001) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 51.8 - Time prior to 1st pass: 51.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5497977331 -5.45D+01 3.20D-02 1.22D-01 51.9 - 3.15D-03 8.16D-03 - d= 0,ls=0.0,diis 2 -54.5813416097 -3.15D-02 1.05D-02 3.15D-02 52.0 - 6.89D-03 1.98D-02 - d= 0,ls=0.0,diis 3 -54.5949671352 -1.36D-02 6.24D-04 4.86D-05 52.2 - 8.36D-04 6.53D-05 - d= 0,ls=0.0,diis 4 -54.5950229375 -5.58D-05 2.53D-05 4.72D-08 52.3 - 1.15D-04 1.80D-06 - d= 0,ls=0.0,diis 5 -54.5950235376 -6.00D-07 1.94D-06 6.11D-10 52.4 - 6.68D-07 1.08D-10 - - - Total DFT energy = -54.595023537649 - One electron energy = -73.930980762788 - Coulomb energy = 26.109376052338 - Exchange-Corr. energy = -6.773418827199 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999419702 - - Total iterative time = 0.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.444561D+01 - MO Center= 3.1D-18, -2.9D-18, 5.1D-19, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999480 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.109808D-01 - MO Center= -4.7D-16, -4.7D-16, -4.9D-16, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.602919 1 N s 3 0.484653 1 N s - 1 -0.254091 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.574856D-01 - MO Center= -1.4D-16, 2.7D-17, -7.6D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.556381 1 N px 5 -0.538563 1 N py - 7 0.242822 1 N px 8 -0.235046 1 N py - - Vector 4 Occ=1.000000D+00 E=-3.574856D-01 - MO Center= 2.4D-16, 2.8D-16, 8.8D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.553404 1 N px 5 0.543867 1 N py - 7 0.241523 1 N px 8 0.237360 1 N py - - Vector 5 Occ=1.000000D+00 E=-3.574856D-01 - MO Center= -8.0D-17, -1.9D-16, 3.4D-16, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.765364 1 N pz 9 0.334029 1 N pz - 5 -0.173302 1 N py - - Vector 6 Occ=0.000000D+00 E= 4.175953D-01 - MO Center= -4.3D-16, -1.2D-15, -3.4D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.030381 1 N pz 6 -0.789983 1 N pz - 8 0.364859 1 N py 5 -0.279734 1 N py - - Vector 7 Occ=0.000000D+00 E= 4.175953D-01 - MO Center= -2.6D-16, -2.0D-16, 1.4D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.785311 1 N px 8 0.691992 1 N py - 4 -0.602091 1 N px 5 -0.530544 1 N py - 9 -0.337646 1 N pz 6 0.258870 1 N pz - - Vector 8 Occ=0.000000D+00 E= 4.175953D-01 - MO Center= -4.6D-16, 4.8D-16, -6.3D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.773044 1 N py 7 0.760324 1 N px - 5 0.592685 1 N py 4 -0.582933 1 N px - 9 0.184071 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.122921D-01 - MO Center= 1.1D-15, 8.7D-16, 3.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.986176 1 N s 2 -1.281537 1 N s - 10 -0.311913 1 N dxx 13 -0.311913 1 N dyy - 15 -0.311913 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.435787D+00 - MO Center= -1.6D-16, -1.3D-16, 7.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.541797 1 N dxy 12 -0.785302 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.435787D+00 - MO Center= 4.6D-17, -2.4D-16, -1.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.705086 1 N dyz 12 -0.262125 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.435787D+00 - MO Center= -8.7D-17, 1.1D-17, -4.2D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.520440 1 N dxz 11 0.775497 1 N dxy - 14 0.284321 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.435787D+00 - MO Center= -1.3D-16, 2.4D-17, 7.6D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.942985 1 N dxx 15 -0.757632 1 N dzz - 13 -0.185353 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.435787D+00 - MO Center= 6.1D-18, 3.3D-16, 7.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.979910 1 N dyy 15 -0.650263 1 N dzz - 10 -0.329647 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 2.755386D+00 - MO Center= 4.2D-17, 3.1D-17, 5.6D-17, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.653679 1 N s 10 -1.267697 1 N dxx - 13 -1.267697 1 N dyy 15 -1.267697 1 N dzz - 2 1.197337 1 N s 1 -0.433580 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.438521D+01 - MO Center= 9.9D-19, -6.8D-18, -6.1D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001041 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.168346D-01 - MO Center= 5.5D-17, -1.9D-17, -6.5D-17, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.571908 1 N s 2 0.529942 1 N s - 1 -0.245985 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.110784D-01 - MO Center= -1.0D-16, -5.7D-17, 4.8D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.544165 1 N py 8 0.414508 1 N py - 6 -0.357992 1 N pz 9 -0.272694 1 N pz - - Vector 4 Occ=0.000000D+00 E=-1.110784D-01 - MO Center= -1.0D-16, -2.4D-17, -3.8D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.649291 1 N px 7 0.494586 1 N px - - Vector 5 Occ=0.000000D+00 E=-1.110784D-01 - MO Center= 2.6D-17, 2.1D-18, 3.5D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.542140 1 N pz 9 0.412966 1 N pz - 5 0.362491 1 N py 8 0.276122 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.080403D-01 - MO Center= -2.4D-15, 1.0D-15, -3.2D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.945018 1 N px 4 0.862724 1 N px - 8 0.411211 1 N py 5 -0.375401 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.080403D-01 - MO Center= -3.2D-16, -5.6D-16, 5.7D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.692603 1 N pz 8 -0.670866 1 N py - 6 -0.632290 1 N pz 5 0.612445 1 N py - 7 -0.385708 1 N px 4 0.352120 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.080403D-01 - MO Center= -1.1D-15, -3.9D-15, -4.4D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.763187 1 N pz 6 0.696727 1 N pz - 8 -0.677773 1 N py 5 0.618751 1 N py - 7 -0.191573 1 N px 4 0.174891 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.806961D-01 - MO Center= 3.9D-15, 3.5D-15, 4.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.993389 1 N s 2 -1.284916 1 N s - 10 -0.337776 1 N dxx 13 -0.337776 1 N dyy - 15 -0.337776 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.567122D+00 - MO Center= -3.3D-16, -2.5D-17, -3.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.615711 1 N dxy 12 0.590934 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.567122D+00 - MO Center= 2.9D-16, -1.7D-16, 1.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.460576 1 N dxz 14 -0.625251 1 N dyz - 11 -0.463377 1 N dxy 10 0.279196 1 N dxx - 15 -0.222075 1 N dzz - - Vector 12 Occ=0.000000D+00 E= 1.567122D+00 - MO Center= 2.1D-17, -2.3D-16, 3.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.994158 1 N dyy 15 -0.516517 1 N dzz - 10 -0.477642 1 N dxx 12 0.154261 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.567122D+00 - MO Center= 8.4D-17, 1.0D-16, -1.9D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.604376 1 N dyz 12 0.575994 1 N dxz - 11 -0.274508 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.567122D+00 - MO Center= 3.5D-17, -5.6D-19, 3.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.828816 1 N dxx 15 -0.819451 1 N dzz - 12 -0.402430 1 N dxz 11 0.312848 1 N dxy - 14 0.152078 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.870174D+00 - MO Center= -2.6D-17, -2.2D-17, -5.5D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.616703 1 N s 10 -1.261033 1 N dxx - 13 -1.261033 1 N dyy 15 -1.261033 1 N dzz - 2 1.227856 1 N s 1 -0.434408 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 4 3 8 7 6 9 10 - overlap 1.000 0.999 0.700 0.687 0.709 0.916 0.867 0.918 0.999 0.674 - - - alpha 11 12 13 14 15 - beta 13 10 14 12 15 - overlap 0.876 0.727 0.926 0.984 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7525 (Exact = 3.7500) - - - Task times cpu: 0.6s wall: 0.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3P86 (unpublished analog of B3LYP) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 52.4 - Time prior to 1st pass: 52.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.6666783262 -5.47D+01 3.11D-02 1.15D-01 52.6 - 2.97D-03 5.78D-03 - d= 0,ls=0.0,diis 2 -54.6981386077 -3.15D-02 9.71D-03 2.78D-02 52.7 - 6.50D-03 1.87D-02 - d= 0,ls=0.0,diis 3 -54.7102748358 -1.21D-02 5.07D-04 2.25D-05 52.8 - 1.03D-03 1.23D-04 - d= 0,ls=0.0,diis 4 -54.7103406713 -6.58D-05 5.14D-05 1.68D-07 52.9 - 1.44D-04 2.46D-06 - d= 0,ls=0.0,diis 5 -54.7103416551 -9.84D-07 2.50D-06 9.02D-10 53.0 - 9.70D-07 2.42D-10 - - - Total DFT energy = -54.710341655089 - One electron energy = -73.925607665572 - Coulomb energy = 26.103154951026 - Exchange-Corr. energy = -6.887888940542 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999416682 - - Total iterative time = 0.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.445815D+01 - MO Center= -5.8D-18, -2.4D-18, 1.4D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999581 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.377580D-01 - MO Center= -8.7D-16, -6.4D-16, -9.6D-16, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.600808 1 N s 3 0.481859 1 N s - 1 -0.253252 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.816399D-01 - MO Center= 5.8D-17, -2.3D-16, -1.2D-16, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.637350 1 N px 5 -0.453282 1 N py - 7 0.279041 1 N px 8 -0.198454 1 N py - - Vector 4 Occ=1.000000D+00 E=-3.816399D-01 - MO Center= -2.2D-16, -3.3D-16, 3.6D-16, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.719866 1 N pz 9 0.315168 1 N pz - 5 -0.280058 1 N py - - Vector 5 Occ=1.000000D+00 E=-3.816399D-01 - MO Center= 7.5D-16, 9.9D-16, 4.7D-16, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.575326 1 N py 4 0.436375 1 N px - 6 0.305734 1 N pz 8 0.251886 1 N py - 7 0.191052 1 N px - - Vector 6 Occ=0.000000D+00 E= 4.017039D-01 - MO Center= -1.1D-15, -4.2D-15, 2.1D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.058570 1 N py 5 -0.812341 1 N py - 7 0.293482 1 N px 4 -0.225217 1 N px - - Vector 7 Occ=0.000000D+00 E= 4.017039D-01 - MO Center= -3.9D-15, 8.3D-16, -5.0D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.862471 1 N pz 7 0.666309 1 N px - 6 -0.661856 1 N pz 4 -0.511322 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.017039D-01 - MO Center= -3.2D-16, 1.4D-16, 2.7D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.823963 1 N px 9 -0.680328 1 N pz - 4 -0.632305 1 N px 6 0.522080 1 N pz - 8 -0.259331 1 N py 5 0.199009 1 N py - - Vector 9 Occ=0.000000D+00 E= 4.905056D-01 - MO Center= 5.2D-15, 3.2D-15, 4.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.984589 1 N s 2 -1.282695 1 N s - 10 -0.310710 1 N dxx 13 -0.310710 1 N dyy - 15 -0.310710 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.405541D+00 - MO Center= 4.6D-18, -6.0D-17, 5.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.719941 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.405541D+00 - MO Center= -2.7D-16, 4.6D-17, -7.6D-19, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.590083 1 N dxy 12 -0.676886 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.405541D+00 - MO Center= 1.2D-17, 4.7D-17, 9.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.578173 1 N dxz 11 0.676518 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.405541D+00 - MO Center= 2.1D-17, -7.6D-18, 3.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.992580 1 N dzz 13 -0.539023 1 N dyy - 10 -0.453557 1 N dxx 12 0.180462 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.405541D+00 - MO Center= -1.1D-16, 1.5D-16, 8.1D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.882589 1 N dxx 13 -0.834561 1 N dyy - 14 -0.156431 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.733696D+00 - MO Center= -6.5D-17, -4.3D-17, -6.2D-17, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.656398 1 N s 10 -1.267988 1 N dxx - 13 -1.267988 1 N dyy 15 -1.267988 1 N dzz - 2 1.197160 1 N s 1 -0.433801 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.439512D+01 - MO Center= 3.1D-18, -4.3D-18, -2.9D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001361 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.334831D-01 - MO Center= 2.3D-16, 2.4D-17, 1.6D-16, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.561608 1 N s 2 0.531053 1 N s - 1 -0.244732 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.224662D-01 - MO Center= -1.3D-16, -2.7D-16, -1.5D-16, r^2= 9.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.488514 1 N py 8 0.367799 1 N py - 4 0.332317 1 N px 6 0.288147 1 N pz - 7 0.250200 1 N px 9 0.216944 1 N pz - - Vector 4 Occ=0.000000D+00 E=-1.224662D-01 - MO Center= -6.1D-19, -1.0D-16, -4.2D-17, r^2= 9.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.517853 1 N pz 4 -0.403718 1 N px - 9 0.389888 1 N pz 7 -0.303957 1 N px - - Vector 5 Occ=0.000000D+00 E=-1.224662D-01 - MO Center= -1.3D-16, 5.1D-17, -1.5D-16, r^2= 9.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.438764 1 N py 4 -0.398355 1 N px - 8 0.330343 1 N py 7 -0.299919 1 N px - 6 -0.284445 1 N pz 9 -0.214157 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.073269D-01 - MO Center= 1.8D-15, -1.7D-15, -1.2D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.674271 1 N px 8 0.660481 1 N py - 4 0.613181 1 N px 5 -0.600641 1 N py - 9 0.437105 1 N pz 6 -0.397502 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.073269D-01 - MO Center= -1.1D-15, 4.6D-16, -2.4D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.931113 1 N pz 6 0.846753 1 N pz - 7 -0.427271 1 N px 4 0.388560 1 N px - 8 0.180016 1 N py 5 -0.163707 1 N py - - Vector 8 Occ=0.000000D+00 E= 5.073269D-01 - MO Center= -1.1D-15, -1.3D-15, 2.5D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.783132 1 N py 5 0.712179 1 N py - 7 -0.666885 1 N px 4 0.606464 1 N px - 9 0.154615 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.744776D-01 - MO Center= 5.6D-16, 2.7D-15, 3.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.993814 1 N s 2 -1.284273 1 N s - 10 -0.336709 1 N dxx 13 -0.336709 1 N dyy - 15 -0.336709 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.546746D+00 - MO Center= 5.7D-17, 5.6D-17, 1.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.639460 1 N dxz 11 0.543952 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.546746D+00 - MO Center= -1.2D-16, -3.3D-16, 1.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.637342 1 N dxy 12 -0.532635 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.546746D+00 - MO Center= -6.5D-18, 7.9D-17, 1.8D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.705957 1 N dyz 12 -0.159851 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.546746D+00 - MO Center= -3.3D-17, 8.3D-18, -6.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.905453 1 N dxx 15 -0.808938 1 N dzz - 14 0.168854 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.546746D+00 - MO Center= 1.1D-17, -1.3D-16, -1.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.987311 1 N dyy 15 -0.583779 1 N dzz - 10 -0.403533 1 N dxx 14 -0.173524 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.864471D+00 - MO Center= 1.7D-17, -8.8D-18, -2.5D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.619783 1 N s 10 -1.261327 1 N dxx - 13 -1.261327 1 N dyy 15 -1.261327 1 N dzz - 2 1.228047 1 N s 1 -0.434445 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 8 7 6 9 12 - overlap 1.000 0.999 0.839 0.837 0.988 0.893 0.964 0.887 0.999 0.973 - - - alpha 11 12 13 14 15 - beta 11 10 13 14 15 - overlap 0.995 0.986 0.778 0.762 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7523 (Exact = 3.7500) - - - Task times cpu: 0.6s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3PW91 (unpublished analog of B3LYP) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 53.1 - Time prior to 1st pass: 53.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5287961232 -5.45D+01 3.13D-02 1.16D-01 53.2 - 3.07D-03 5.73D-03 - d= 0,ls=0.0,diis 2 -54.5607044505 -3.19D-02 9.76D-03 2.78D-02 53.4 - 6.50D-03 1.85D-02 - d= 0,ls=0.0,diis 3 -54.5728784772 -1.22D-02 5.46D-04 2.70D-05 53.5 - 1.04D-03 1.25D-04 - d= 0,ls=0.0,diis 4 -54.5729489689 -7.05D-05 5.11D-05 1.53D-07 53.6 - 1.65D-04 2.99D-06 - d= 0,ls=0.0,diis 5 -54.5729501833 -1.21D-06 3.22D-06 2.01D-09 53.8 - 5.91D-07 4.17D-11 - d= 0,ls=0.0,diis 6 -54.5729501839 -5.75D-10 5.97D-08 4.84D-13 53.9 - 3.06D-08 5.99D-14 - - - Total DFT energy = -54.572950183860 - One electron energy = -73.932503216179 - Coulomb energy = 26.111205296190 - Exchange-Corr. energy = -6.751652263871 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999418934 - - Total iterative time = 0.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.443529D+01 - MO Center= 2.9D-18, -1.9D-19, 1.6D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999509 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.185498D-01 - MO Center= -5.9D-17, -1.4D-17, -1.9D-16, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.600605 1 N s 3 0.480056 1 N s - 1 -0.253089 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.626682D-01 - MO Center= -8.8D-17, 8.2D-17, 3.7D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.748497 1 N py 8 0.326833 1 N py - 6 0.205617 1 N pz - - Vector 4 Occ=1.000000D+00 E=-3.626682D-01 - MO Center= -1.7D-18, 3.1D-17, 2.7D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.769228 1 N px 7 0.335885 1 N px - - Vector 5 Occ=1.000000D+00 E=-3.626682D-01 - MO Center= 4.7D-17, -4.4D-17, 1.2D-16, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.753902 1 N pz 9 0.329193 1 N pz - 5 -0.191143 1 N py - - Vector 6 Occ=0.000000D+00 E= 4.213973D-01 - MO Center= 1.2D-16, 1.2D-15, 2.9D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.097640 1 N py 5 -0.841674 1 N py - - Vector 7 Occ=0.000000D+00 E= 4.213973D-01 - MO Center= -6.4D-16, 3.7D-17, -1.1D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.969972 1 N pz 6 -0.743778 1 N pz - 7 0.516845 1 N px 4 -0.396318 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.213973D-01 - MO Center= -5.6D-16, -9.9D-18, 3.0D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.968373 1 N px 4 -0.742551 1 N px - 9 -0.518242 1 N pz 6 0.397390 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.119490D-01 - MO Center= 9.8D-16, -1.2D-15, 7.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.984858 1 N s 2 -1.282398 1 N s - 10 -0.310765 1 N dxx 13 -0.310765 1 N dyy - 15 -0.310765 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.423621D+00 - MO Center= -1.4D-16, -2.5D-17, -4.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.283703 1 N dxy 12 -1.106944 1 N dxz - 14 0.351990 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.423621D+00 - MO Center= 3.0D-17, 1.4D-16, -9.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.685307 1 N dyz 11 -0.351738 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.423621D+00 - MO Center= -8.8D-17, 3.7D-18, -2.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.322586 1 N dxz 11 1.108094 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.423621D+00 - MO Center= -6.7D-18, 2.9D-17, 5.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.923733 1 N dzz 13 -0.783938 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.423621D+00 - MO Center= 3.2D-17, 4.3D-17, -5.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.989344 1 N dxx 13 -0.616149 1 N dyy - 15 -0.373194 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.754424D+00 - MO Center= 3.6D-18, -2.5D-17, -1.4D-17, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.656600 1 N s 10 -1.267972 1 N dxx - 13 -1.267972 1 N dyy 15 -1.267972 1 N dzz - 2 1.197580 1 N s 1 -0.434071 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.437041D+01 - MO Center= -1.8D-18, -6.2D-18, -1.1D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001338 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.079706D-01 - MO Center= 2.3D-16, 2.2D-16, 2.4D-16, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.557546 1 N s 2 0.532216 1 N s - 1 -0.244542 1 N s - - Vector 3 Occ=0.000000D+00 E=-9.627929D-02 - MO Center= 2.0D-17, -8.9D-17, -8.9D-18, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.638939 1 N py 8 0.475666 1 N py - 4 -0.166454 1 N px - - Vector 4 Occ=0.000000D+00 E=-9.627929D-02 - MO Center= -2.3D-16, -8.2D-17, 1.6D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.606230 1 N px 7 0.451316 1 N px - 6 0.211462 1 N pz 9 0.157425 1 N pz - 5 0.154383 1 N py - - Vector 5 Occ=0.000000D+00 E=-9.627929D-02 - MO Center= 8.8D-17, 3.7D-17, -3.3D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.625487 1 N pz 9 0.465652 1 N pz - 4 -0.202097 1 N px 7 -0.150454 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.354147D-01 - MO Center= 1.0D-16, 1.7D-15, -9.9D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.902084 1 N py 5 -0.817307 1 N py - 9 -0.518856 1 N pz 6 0.470094 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.354147D-01 - MO Center= 5.3D-16, -3.1D-16, -4.6D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.729699 1 N px 4 -0.661122 1 N px - 9 -0.627304 1 N pz 6 0.568350 1 N pz - 8 -0.399036 1 N py 5 0.361535 1 N py - - Vector 8 Occ=0.000000D+00 E= 5.354147D-01 - MO Center= 1.5D-15, 6.5D-16, 1.3D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.741961 1 N px 4 -0.672232 1 N px - 9 0.649984 1 N pz 6 -0.588899 1 N pz - 8 0.334985 1 N py 5 -0.303503 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.042133D-01 - MO Center= -2.0D-15, -2.0D-15, 1.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.994132 1 N s 2 -1.283869 1 N s - 10 -0.336296 1 N dxx 13 -0.336296 1 N dyy - 15 -0.336296 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.571194D+00 - MO Center= -1.1D-16, 5.2D-17, 1.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.627965 1 N dxz 11 0.444882 1 N dxy - 14 -0.389350 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.571194D+00 - MO Center= 4.4D-17, 7.0D-17, -6.8D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.668528 1 N dxy 12 -0.454563 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.571194D+00 - MO Center= 3.6D-17, 2.0D-16, 8.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.680215 1 N dyz 12 0.378208 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.571194D+00 - MO Center= 5.9D-17, -8.2D-17, -8.6D-19, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.983302 1 N dyy 15 -0.632410 1 N dzz - 10 -0.350892 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.571194D+00 - MO Center= -3.9D-17, -8.8D-18, -5.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.935553 1 N dxx 15 -0.767275 1 N dzz - 13 -0.168278 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.892038D+00 - MO Center= 1.2D-17, -9.8D-18, -1.4D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.620795 1 N s 10 -1.261438 1 N dxx - 13 -1.261438 1 N dyy 15 -1.261438 1 N dzz - 2 1.227966 1 N s 1 -0.434631 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 8 7 9 11 - overlap 1.000 0.999 0.882 0.879 0.965 0.855 0.865 0.911 0.999 0.882 - - - alpha 11 12 13 14 15 - beta 12 10 13 14 15 - overlap 0.956 0.866 0.877 0.876 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7522 (Exact = 3.7500) - - - Task times cpu: 0.8s wall: 0.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.19430000 Hartree-Fock Exchange - 1.00000000 B97 (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 53.9 - Time prior to 1st pass: 53.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5285728787 -5.45D+01 3.19D-02 1.20D-01 54.1 - 3.03D-03 5.63D-03 - d= 0,ls=0.0,diis 2 -54.5642051073 -3.56D-02 9.56D-03 2.66D-02 54.2 - 7.04D-03 2.02D-02 - d= 0,ls=0.0,diis 3 -54.5761712644 -1.20D-02 7.01D-04 5.70D-05 54.4 - 8.60D-04 7.70D-05 - d= 0,ls=0.0,diis 4 -54.5762348681 -6.36D-05 1.52D-05 4.50D-08 54.5 - 7.19D-05 1.38D-06 - d= 0,ls=0.0,diis 5 -54.5762351853 -3.17D-07 2.12D-06 7.41D-10 54.7 - 1.30D-06 5.37D-10 - - - Total DFT energy = -54.576235185292 - One electron energy = -73.945482410240 - Coulomb energy = 26.128682752755 - Exchange-Corr. energy = -6.759435527807 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999435571 - - Total iterative time = 0.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.441646D+01 - MO Center= -3.0D-20, 9.2D-18, 1.3D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999672 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.116377D-01 - MO Center= 1.7D-16, 2.4D-16, 1.6D-16, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.605615 1 N s 3 0.471457 1 N s - 1 -0.253007 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.534388D-01 - MO Center= -6.7D-17, 2.3D-17, -3.9D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.749490 1 N px 7 0.321263 1 N px - 5 -0.243903 1 N py - - Vector 4 Occ=1.000000D+00 E=-3.534388D-01 - MO Center= -2.1D-16, -3.8D-16, 2.9D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.739918 1 N py 8 0.317160 1 N py - 4 0.243025 1 N px - - Vector 5 Occ=1.000000D+00 E=-3.534388D-01 - MO Center= -7.9D-18, 6.2D-17, -2.7D-16, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.778686 1 N pz 9 0.333778 1 N pz - - Vector 6 Occ=0.000000D+00 E= 4.336504D-01 - MO Center= 4.2D-15, 2.7D-15, 4.6D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.920526 1 N px 4 -0.702097 1 N px - 8 0.596602 1 N py 5 -0.455036 1 N py - - Vector 7 Occ=0.000000D+00 E= 4.336504D-01 - MO Center= -1.1D-15, 1.7D-15, 2.8D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.922730 1 N py 5 -0.703777 1 N py - 7 -0.600574 1 N px 4 0.458065 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.336504D-01 - MO Center= -3.0D-16, -2.9D-16, 4.4D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.096686 1 N pz 6 -0.836456 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.262022D-01 - MO Center= -2.9D-15, -4.1D-15, -4.7D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.983842 1 N s 2 -1.282057 1 N s - 10 -0.308463 1 N dxx 13 -0.308463 1 N dyy - 15 -0.308463 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.426810D+00 - MO Center= -5.2D-16, -6.2D-17, 6.2D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.646906 1 N dxy 12 -0.471253 1 N dxz - 14 -0.237352 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.426810D+00 - MO Center= 1.6D-17, -3.4D-17, 6.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.660369 1 N dyz 11 0.322530 1 N dxy - 12 0.236122 1 N dxz 15 0.157875 1 N dzz - - Vector 12 Occ=0.000000D+00 E= 1.426810D+00 - MO Center= -4.4D-17, -9.9D-18, -2.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.638287 1 N dxz 11 0.428075 1 N dxy - 14 -0.337854 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.426810D+00 - MO Center= -7.8D-17, 1.2D-17, -1.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.888445 1 N dzz 10 0.820052 1 N dxx - 14 0.189215 1 N dyz 12 0.176033 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.426810D+00 - MO Center= -3.6D-17, -2.2D-16, -5.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.988873 1 N dyy 10 -0.568758 1 N dxx - 15 -0.420115 1 N dzz 14 0.192074 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.758547D+00 - MO Center= -2.6D-17, -3.0D-18, 2.5D-17, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.660281 1 N s 10 -1.268526 1 N dxx - 13 -1.268526 1 N dyy 15 -1.268526 1 N dzz - 2 1.195420 1 N s 1 -0.433775 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.436531D+01 - MO Center= 4.9D-18, -2.4D-18, -4.1D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001419 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.070505D-01 - MO Center= -8.2D-17, -6.3D-17, -2.2D-17, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.589204 1 N s 2 0.515000 1 N s - 1 -0.244367 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.045016D-01 - MO Center= 2.2D-16, 1.2D-16, 2.6D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.635258 1 N px 7 0.515661 1 N px - - Vector 4 Occ=0.000000D+00 E=-1.045016D-01 - MO Center= -6.5D-17, -4.0D-17, 1.1D-16, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.635111 1 N py 8 0.515541 1 N py - - Vector 5 Occ=0.000000D+00 E=-1.045016D-01 - MO Center= 3.9D-18, -2.8D-17, -9.4D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.636623 1 N pz 9 0.516769 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.191370D-01 - MO Center= -1.5D-15, 1.1D-15, -4.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.820529 1 N px 4 0.765069 1 N px - 8 0.620811 1 N py 5 -0.578850 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.191370D-01 - MO Center= -2.0D-15, -2.6D-15, 4.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.808445 1 N py 5 0.753802 1 N py - 7 -0.617317 1 N px 4 0.575593 1 N px - 9 0.157715 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.191370D-01 - MO Center= 2.7D-16, 5.5D-16, 3.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.016760 1 N pz 6 0.948036 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.700697D-01 - MO Center= 3.1D-15, 1.0D-15, -4.2D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.994975 1 N s 2 -1.284500 1 N s - 10 -0.343503 1 N dxx 13 -0.343503 1 N dyy - 15 -0.343503 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.571286D+00 - MO Center= -2.4D-16, -2.0D-16, -4.2D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.650707 1 N dxy 14 0.407650 1 N dyz - 12 -0.285536 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.571286D+00 - MO Center= -3.6D-17, -1.1D-16, -4.7D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.637878 1 N dyz 12 0.366564 1 N dxz - 11 -0.363293 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.571286D+00 - MO Center= 8.1D-17, -1.6D-17, -3.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.667306 1 N dxz 11 0.359926 1 N dxy - 14 -0.297000 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.571286D+00 - MO Center= 9.5D-17, 1.1D-17, -3.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.871338 1 N dxx 15 -0.837483 1 N dzz - 14 0.247760 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.571286D+00 - MO Center= -1.1D-16, -6.8D-17, 2.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.998552 1 N dyy 15 -0.532368 1 N dzz - 10 -0.466184 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 2.889673D+00 - MO Center= 1.6D-17, -2.1D-18, -1.6D-17, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.608511 1 N s 10 -1.259476 1 N dxx - 13 -1.259476 1 N dyy 15 -1.259476 1 N dzz - 2 1.234629 1 N s 1 -0.434428 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 7 6 8 9 10 - overlap 1.000 0.998 0.914 0.897 0.969 0.900 0.926 0.957 0.998 0.915 - - - alpha 11 12 13 14 15 - beta 11 12 13 14 15 - overlap 0.908 0.997 0.989 0.983 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7542 (Exact = 3.7500) - - - Task times cpu: 0.8s wall: 0.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-1 (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 54.7 - Time prior to 1st pass: 54.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5293071822 -5.45D+01 3.17D-02 1.19D-01 54.9 - 3.39D-03 6.17D-03 - d= 0,ls=0.0,diis 2 -54.5656521712 -3.63D-02 9.30D-03 2.54D-02 55.1 - 7.04D-03 1.99D-02 - d= 0,ls=0.0,diis 3 -54.5771329346 -1.15D-02 7.07D-04 6.08D-05 55.2 - 8.53D-04 6.39D-05 - d= 0,ls=0.0,diis 4 -54.5771945570 -6.16D-05 1.57D-05 3.50D-08 55.4 - 5.70D-05 9.62D-07 - d= 0,ls=0.0,diis 5 -54.5771947676 -2.11D-07 2.29D-06 9.04D-10 55.5 - 1.45D-06 9.03D-10 - - - Total DFT energy = -54.577194767554 - One electron energy = -73.943926790028 - Coulomb energy = 26.127131099281 - Exchange-Corr. energy = -6.760399076807 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999435729 - - Total iterative time = 0.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.444379D+01 - MO Center= -1.2D-17, -4.7D-18, 1.6D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999768 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.176566D-01 - MO Center= 1.4D-16, 1.5D-16, 1.7D-16, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.606062 1 N s 3 0.470866 1 N s - 1 -0.252938 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.565684D-01 - MO Center= -2.7D-18, -1.7D-16, -5.4D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.664697 1 N py 6 0.415396 1 N pz - 8 0.284895 1 N py 9 0.178043 1 N pz - - Vector 4 Occ=1.000000D+00 E=-3.565684D-01 - MO Center= 6.1D-17, 2.8D-17, 2.9D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.542749 1 N px 6 -0.513145 1 N pz - 5 0.252074 1 N py 7 0.232627 1 N px - 9 -0.219939 1 N pz - - Vector 5 Occ=1.000000D+00 E=-3.565684D-01 - MO Center= 4.7D-17, 3.5D-17, 7.0D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.565508 1 N px 6 0.430771 1 N pz - 5 -0.340695 1 N py 7 0.242382 1 N px - 9 0.184633 1 N pz - - Vector 6 Occ=0.000000D+00 E= 4.378156D-01 - MO Center= 2.1D-16, 9.5D-17, -3.7D-18, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.938207 1 N px 4 -0.715566 1 N px - 8 0.571284 1 N py 5 -0.435716 1 N py - - Vector 7 Occ=0.000000D+00 E= 4.378156D-01 - MO Center= -7.0D-16, 1.0D-15, 1.2D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.781003 1 N pz 8 0.632482 1 N py - 6 -0.595668 1 N pz 5 -0.482391 1 N py - 7 -0.450241 1 N px 4 0.343397 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.378156D-01 - MO Center= -2.6D-17, -1.3D-16, -2.6D-18, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.772419 1 N pz 8 -0.697365 1 N py - 6 -0.589120 1 N pz 5 0.531877 1 N py - 7 0.360233 1 N px 4 -0.274748 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.302586D-01 - MO Center= 5.7D-16, -1.1D-15, -1.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.984987 1 N s 2 -1.281147 1 N s - 10 -0.309220 1 N dxx 13 -0.309220 1 N dyy - 15 -0.309220 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.432856D+00 - MO Center= -3.0D-16, -1.1D-16, 6.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.399781 1 N dxy 12 -1.001608 1 N dxz - 14 0.164851 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.432856D+00 - MO Center= -3.9D-19, 9.4D-18, -2.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.618793 1 N dyz 11 -0.471355 1 N dxy - 12 -0.381870 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.432856D+00 - MO Center= 1.7D-17, 7.3D-17, -9.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.359757 1 N dxz 11 0.896531 1 N dxy - 14 0.572789 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.432856D+00 - MO Center= -2.2D-17, 1.5D-17, 2.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.992674 1 N dzz 13 -0.554514 1 N dyy - 10 -0.438159 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.432856D+00 - MO Center= -9.1D-17, 6.9D-17, -4.0D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.898615 1 N dxx 13 -0.825737 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.766302D+00 - MO Center= -6.3D-18, -1.2D-17, 6.2D-18, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.659078 1 N s 10 -1.268341 1 N dxx - 13 -1.268341 1 N dyy 15 -1.268341 1 N dzz - 2 1.196171 1 N s 1 -0.433636 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.439329D+01 - MO Center= 1.1D-17, 4.5D-18, 1.3D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001399 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.115785D-01 - MO Center= 4.1D-17, -5.5D-17, 1.0D-16, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.594549 1 N s 2 0.513792 1 N s - 1 -0.244702 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.024851D-01 - MO Center= 4.1D-17, 2.0D-17, 5.9D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.571021 1 N pz 9 0.467102 1 N pz - 5 0.262646 1 N py 8 0.214847 1 N py - - Vector 4 Occ=0.000000D+00 E=-1.024851D-01 - MO Center= -1.6D-17, 1.2D-16, -2.6D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.575911 1 N py 8 0.471102 1 N py - 6 -0.266848 1 N pz 9 -0.218285 1 N pz - - Vector 5 Occ=0.000000D+00 E=-1.024851D-01 - MO Center= -5.0D-17, -3.3D-17, 2.9D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.628404 1 N px 7 0.514042 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.215405D-01 - MO Center= 3.5D-16, -4.9D-16, 1.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.800358 1 N py 5 0.748181 1 N py - 7 0.577065 1 N px 4 -0.539445 1 N px - 9 0.289157 1 N pz 6 -0.270306 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.215405D-01 - MO Center= -2.3D-16, -6.8D-16, -1.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.918366 1 N pz 6 0.858496 1 N pz - 8 -0.438194 1 N py 5 0.409628 1 N py - - Vector 8 Occ=0.000000D+00 E= 5.215405D-01 - MO Center= -1.7D-15, -9.8D-16, 7.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.838097 1 N px 4 0.783460 1 N px - 8 -0.473921 1 N py 5 0.443026 1 N py - 9 0.360806 1 N pz 6 -0.337284 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.682174D-01 - MO Center= 1.7D-15, 2.1D-15, 3.8D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.993081 1 N s 2 -1.286067 1 N s - 10 -0.342879 1 N dxx 13 -0.342879 1 N dyy - 15 -0.342879 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.577190D+00 - MO Center= -1.4D-16, -1.0D-16, -5.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.594958 1 N dxy 12 0.657033 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.577190D+00 - MO Center= -1.1D-16, 1.8D-18, 6.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.553341 1 N dxz 11 -0.596205 1 N dxy - 14 -0.465923 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.577190D+00 - MO Center= 2.3D-17, 8.5D-17, 3.0D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.662529 1 N dyz 12 0.381425 1 N dxz - 11 -0.288926 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.577190D+00 - MO Center= 7.5D-18, -8.6D-18, 1.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.892828 1 N dzz 10 0.827564 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.577190D+00 - MO Center= -2.8D-17, 4.5D-17, -7.2D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.997627 1 N dyy 10 -0.555155 1 N dxx - 15 -0.442472 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.891549D+00 - MO Center= 6.7D-17, 3.0D-17, 2.7D-17, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.608893 1 N s 10 -1.259634 1 N dxx - 13 -1.259634 1 N dyy 15 -1.259634 1 N dzz - 2 1.233500 1 N s 1 -0.434212 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 5 8 7 6 9 11 - overlap 1.000 0.998 0.826 0.724 0.668 0.896 0.808 0.861 0.997 0.821 - - - alpha 11 12 13 14 15 - beta 12 10 13 14 15 - overlap 0.895 0.798 0.856 0.861 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7545 (Exact = 3.7500) - - - Task times cpu: 0.8s wall: 0.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-2 (PJ Wilson, TJ Bradley, DJ Tozer, J.Chem.Phys. 115, 9233 (2001) doi:10.1063/1.1412605) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 55.6 - Time prior to 1st pass: 55.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5219226911 -5.45D+01 3.22D-02 1.24D-01 55.7 - 3.20D-03 3.84D-03 - d= 0,ls=0.0,diis 2 -54.5624202017 -4.05D-02 8.78D-03 2.36D-02 55.9 - 7.09D-03 2.03D-02 - d= 0,ls=0.0,diis 3 -54.5731898588 -1.08D-02 7.29D-04 5.69D-05 56.0 - 9.51D-04 1.05D-04 - d= 0,ls=0.0,diis 4 -54.5732626131 -7.28D-05 1.85D-05 3.54D-08 56.2 - 5.32D-05 9.89D-07 - d= 0,ls=0.0,diis 5 -54.5732628086 -1.96D-07 2.66D-06 1.20D-09 56.3 - 8.09D-07 5.43D-10 - - - Total DFT energy = -54.573262808595 - One electron energy = -73.979274532534 - Coulomb energy = 26.171023779588 - Exchange-Corr. energy = -6.765012055649 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999455154 - - Total iterative time = 0.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.443541D+01 - MO Center= 1.3D-17, -3.2D-18, -1.2D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999759 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.207518D-01 - MO Center= -5.8D-16, -5.3D-16, -7.6D-16, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.609111 1 N s 3 0.464442 1 N s - 1 -0.252890 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.577491D-01 - MO Center= -2.6D-16, -3.0D-17, 7.3D-16, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.778026 1 N pz 9 0.325943 1 N pz - - Vector 4 Occ=1.000000D+00 E=-3.577491D-01 - MO Center= 6.6D-16, -4.9D-17, -9.1D-17, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.779357 1 N px 7 0.326501 1 N px - - Vector 5 Occ=1.000000D+00 E=-3.577491D-01 - MO Center= -9.9D-17, 5.7D-16, -2.0D-16, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.791271 1 N py 8 0.331492 1 N py - - Vector 6 Occ=0.000000D+00 E= 4.468350D-01 - MO Center= -3.1D-15, 2.4D-17, -1.1D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.101038 1 N px 4 -0.834276 1 N px - - Vector 7 Occ=0.000000D+00 E= 4.468350D-01 - MO Center= 2.2D-16, -4.0D-15, -3.5D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.830668 1 N py 9 0.724240 1 N pz - 5 -0.629413 1 N py 6 -0.548770 1 N pz - - Vector 8 Occ=0.000000D+00 E= 4.468350D-01 - MO Center= 2.3D-17, 3.4D-16, -3.9D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.829319 1 N pz 8 -0.725653 1 N py - 6 -0.628390 1 N pz 5 0.549841 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.371698D-01 - MO Center= 2.7D-15, 3.7D-15, 4.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.980436 1 N s 2 -1.283646 1 N s - 10 -0.304717 1 N dxx 13 -0.304717 1 N dyy - 15 -0.304717 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.429682D+00 - MO Center= -3.3D-17, -1.5D-17, -2.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.416799 1 N dxz 11 -0.952763 1 N dxy - 14 -0.290424 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.429682D+00 - MO Center= 7.8D-17, 3.4D-16, 3.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.686857 1 N dyz 12 0.343277 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.429682D+00 - MO Center= 5.5D-17, -2.7D-17, -1.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.442376 1 N dxy 12 0.927358 1 N dxz - 14 -0.200822 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.429682D+00 - MO Center= 3.5D-19, -1.2D-16, -4.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.921444 1 N dzz 13 -0.794481 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.429682D+00 - MO Center= 1.1D-16, -1.0D-16, 7.2D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.983686 1 N dxx 13 -0.601210 1 N dyy - 15 -0.382476 1 N dzz 14 -0.165967 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.769312D+00 - MO Center= -3.0D-17, -5.5D-17, -7.6D-17, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.666312 1 N s 10 -1.269422 1 N dxx - 13 -1.269422 1 N dyy 15 -1.269422 1 N dzz - 2 1.191935 1 N s 1 -0.433602 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.438891D+01 - MO Center= 4.3D-18, -1.2D-18, -3.3D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001814 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.076183D-01 - MO Center= 2.5D-16, 2.4D-16, 1.7D-16, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.597591 1 N s 2 0.505673 1 N s - 1 -0.242884 1 N s - - Vector 3 Occ=0.000000D+00 E=-9.752510D-02 - MO Center= -3.0D-16, -3.1D-17, 5.3D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.612227 1 N px 7 0.524737 1 N px - - Vector 4 Occ=0.000000D+00 E=-9.752510D-02 - MO Center= -1.8D-16, -4.8D-16, -4.6D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.450488 1 N py 6 0.414713 1 N pz - 8 0.386111 1 N py 9 0.355449 1 N pz - - Vector 5 Occ=0.000000D+00 E=-9.752510D-02 - MO Center= -6.2D-17, -4.5D-17, 3.8D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.458723 1 N pz 5 0.419823 1 N py - 9 -0.393170 1 N pz 8 0.359828 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.306930D-01 - MO Center= -2.4D-15, 7.0D-16, 1.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.977862 1 N px 4 0.928485 1 N px - 8 0.286443 1 N py 5 -0.271979 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.306930D-01 - MO Center= 2.4D-16, 8.7D-16, -2.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.949832 1 N py 5 0.901871 1 N py - 9 0.270377 1 N pz 7 -0.259727 1 N px - 6 -0.256724 1 N pz 4 0.246612 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.306930D-01 - MO Center= -2.9D-16, -5.1D-16, -2.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.982425 1 N pz 6 0.932818 1 N pz - 8 -0.241892 1 N py 5 0.229678 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.689911D-01 - MO Center= 2.4D-15, -9.0D-16, 2.3D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.994948 1 N s 2 -1.284823 1 N s - 10 -0.346047 1 N dxx 13 -0.346047 1 N dyy - 15 -0.346047 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.575730D+00 - MO Center= 2.5D-16, -7.5D-17, 4.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.574103 1 N dxz 14 -0.661264 1 N dyz - 11 0.263270 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.575730D+00 - MO Center= -6.7D-17, 7.9D-18, -1.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.421154 1 N dyz 11 0.808722 1 N dxy - 12 0.483479 1 N dxz 13 0.171339 1 N dyy - - Vector 12 Occ=0.000000D+00 E= 1.575730D+00 - MO Center= 1.4D-17, -3.1D-16, 1.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.493710 1 N dxy 14 -0.677510 1 N dyz - 12 -0.536085 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.575730D+00 - MO Center= 4.5D-17, 1.7D-16, -6.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.962458 1 N dyy 10 -0.660474 1 N dxx - 15 -0.301984 1 N dzz 14 -0.286197 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.575730D+00 - MO Center= -1.1D-16, 3.3D-17, -1.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.942351 1 N dzz 10 -0.744056 1 N dxx - 13 -0.198295 1 N dyy 11 0.189423 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 2.901185D+00 - MO Center= 3.6D-17, -7.7D-18, -2.5D-17, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.605444 1 N s 10 -1.258777 1 N dxx - 13 -1.258777 1 N dyy 15 -1.258777 1 N dzz - 2 1.238139 1 N s 1 -0.434333 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 5 6 8 7 9 10 - overlap 1.000 0.997 0.674 0.932 0.704 0.934 0.790 0.807 0.997 0.725 - - - alpha 11 12 13 14 15 - beta 11 10 14 13 15 - overlap 0.843 0.659 0.750 0.724 0.999 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7554 (Exact = 3.7500) - - - Task times cpu: 0.8s wall: 0.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.26928800 Hartree-Fock Exchange - 1.00000000 B97-3 (TW Keal, DJ Tozer, J.Chem.Phys. 123, 121103 (2005) doi:10.1063/1.2061227) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 56.4 - Time prior to 1st pass: 56.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5316571971 -5.45D+01 3.05D-02 1.17D-01 56.5 - 3.18D-03 5.64D-03 - d= 0,ls=0.0,diis 2 -54.5677775678 -3.61D-02 8.41D-03 2.15D-02 56.7 - 6.75D-03 1.84D-02 - d= 0,ls=0.0,diis 3 -54.5778178500 -1.00D-02 5.76D-04 3.00D-05 56.8 - 8.27D-04 1.78D-04 - d= 0,ls=0.0,diis 4 -54.5778849253 -6.71D-05 2.60D-05 8.38D-08 57.0 - 1.40D-04 4.77D-06 - d= 0,ls=0.0,diis 5 -54.5778860949 -1.17D-06 2.03D-06 5.42D-10 57.1 - 6.04D-07 8.85D-11 - d= 0,ls=0.0,diis 6 -54.5778860952 -2.19D-10 1.20D-07 3.95D-12 57.3 - 2.62D-08 5.07D-13 - - - Total DFT energy = -54.577886095151 - One electron energy = -73.939642253880 - Coulomb energy = 26.121794679863 - Exchange-Corr. energy = -6.760038521134 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999429821 - - Total iterative time = 0.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.454014D+01 - MO Center= -6.1D-20, -1.4D-18, 2.8D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999817 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.444892D-01 - MO Center= -1.8D-16, 4.2D-17, 6.8D-17, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.604670 1 N s 3 0.475491 1 N s - 1 -0.253161 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.748936D-01 - MO Center= 1.4D-16, -1.3D-16, -1.8D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.570512 1 N px 5 -0.538304 1 N py - 7 0.246147 1 N px 8 -0.232251 1 N py - - Vector 4 Occ=1.000000D+00 E=-3.748936D-01 - MO Center= -2.7D-18, 4.1D-17, -6.2D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.574106 1 N py 4 0.535862 1 N px - 8 0.247698 1 N py 7 0.231197 1 N px - - Vector 5 Occ=1.000000D+00 E=-3.748936D-01 - MO Center= -5.0D-18, -5.1D-17, -1.4D-16, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.782681 1 N pz 9 0.337687 1 N pz - - Vector 6 Occ=0.000000D+00 E= 4.448143D-01 - MO Center= -4.0D-17, 4.7D-17, -1.6D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.084431 1 N px 4 -0.828666 1 N px - 8 0.177706 1 N py - - Vector 7 Occ=0.000000D+00 E= 4.448143D-01 - MO Center= -6.9D-17, 7.2D-16, 1.0D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.080028 1 N py 5 -0.825302 1 N py - 7 -0.169514 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.448143D-01 - MO Center= -1.4D-17, 1.3D-17, -2.3D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.091416 1 N pz 6 -0.834004 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.283788D-01 - MO Center= 3.8D-16, -8.0D-16, 2.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.993405 1 N s 2 -1.275497 1 N s - 10 -0.316316 1 N dxx 13 -0.316316 1 N dyy - 15 -0.316316 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.452580D+00 - MO Center= -6.6D-17, 1.3D-17, -1.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.647908 1 N dxz 14 0.494798 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.452580D+00 - MO Center= -1.8D-16, -1.1D-16, -5.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.603264 1 N dxy 14 0.612358 1 N dyz - 12 -0.219201 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.452580D+00 - MO Center= -6.0D-17, -1.9D-16, 1.9D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.535723 1 N dyz 11 -0.651091 1 N dxy - 12 -0.457620 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.452580D+00 - MO Center= 2.3D-17, -1.4D-16, -2.9D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.976231 1 N dzz 13 -0.656507 1 N dyy - 10 -0.319724 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.452580D+00 - MO Center= -9.8D-17, 2.5D-16, -4.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.945060 1 N dxx 13 -0.744092 1 N dyy - 15 -0.200968 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.791474D+00 - MO Center= 1.4D-17, 3.6D-17, 3.6D-17, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.647626 1 N s 10 -1.266596 1 N dxx - 13 -1.266596 1 N dyy 15 -1.266596 1 N dzz - 2 1.202894 1 N s 1 -0.433599 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.447740D+01 - MO Center= -2.4D-18, -1.0D-17, -2.6D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001674 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.286391D-01 - MO Center= 2.1D-16, 2.8D-16, 2.1D-16, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.583042 1 N s 2 0.518973 1 N s - 1 -0.244101 1 N s - - Vector 3 Occ=0.000000D+00 E=-8.973850D-02 - MO Center= 2.3D-17, -1.0D-16, 1.3D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.570060 1 N py 8 0.497573 1 N py - 4 -0.230057 1 N px 7 -0.200804 1 N px - - Vector 4 Occ=0.000000D+00 E=-8.973850D-02 - MO Center= -3.9D-16, -2.0D-16, -1.5D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.557972 1 N px 7 0.487023 1 N px - 5 0.235583 1 N py 8 0.205627 1 N py - - Vector 5 Occ=0.000000D+00 E=-8.973850D-02 - MO Center= 5.7D-17, 2.1D-17, -9.5D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.603534 1 N pz 9 0.526791 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.268875D-01 - MO Center= 1.6D-15, -1.6D-15, 1.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.722620 1 N py 7 -0.715986 1 N px - 5 -0.690330 1 N py 4 0.683992 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.268875D-01 - MO Center= 3.0D-15, 3.0D-15, 4.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.715151 1 N px 8 -0.715969 1 N py - 4 0.683194 1 N px 5 0.683976 1 N py - - Vector 8 Occ=0.000000D+00 E= 5.268875D-01 - MO Center= 7.4D-18, 9.7D-18, -1.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.010869 1 N pz 6 0.965698 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.715196D-01 - MO Center= -4.4D-15, -1.4D-15, -3.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.011849 1 N s 2 -1.271217 1 N s - 10 -0.355370 1 N dxx 13 -0.355370 1 N dyy - 15 -0.355370 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.593194D+00 - MO Center= -2.0D-16, -1.0D-17, 1.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.309281 1 N dxz 11 1.058695 1 N dxy - 14 0.404575 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.593194D+00 - MO Center= -2.2D-16, -1.8D-16, 1.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.350659 1 N dxy 12 -1.075789 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.593194D+00 - MO Center= -7.8D-18, 1.2D-16, -6.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.664866 1 N dyz 12 -0.341488 1 N dxz - 11 -0.206947 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.593194D+00 - MO Center= -1.6D-16, -1.1D-17, -4.4D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.992334 1 N dxx 13 -0.513530 1 N dyy - 15 -0.478804 1 N dzz 14 -0.178129 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.593194D+00 - MO Center= -1.3D-17, -2.0D-17, -1.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.874277 1 N dzz 13 0.845004 1 N dyy - 14 0.174592 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.921127D+00 - MO Center= -4.5D-17, 2.8D-18, -1.5D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.589628 1 N s 10 -1.256182 1 N dxx - 13 -1.256182 1 N dyy 15 -1.256182 1 N dzz - 2 1.246651 1 N s 1 -0.434512 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 7 6 8 9 10 - overlap 1.000 0.998 0.880 0.867 0.935 0.785 0.785 0.964 0.998 0.796 - - - alpha 11 12 13 14 15 - beta 11 12 14 13 15 - overlap 0.787 0.957 0.945 0.951 0.999 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7536 (Exact = 3.7500) - - - Task times cpu: 1.0s wall: 1.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 B97-D (S Grimme, J.Comp.Chem. 27, 1787 (2006) doi:10.1002/jcc.20495) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 57.3 - Time prior to 1st pass: 57.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5054419951 -5.45D+01 3.70D-02 1.37D-01 57.5 - 7.14D-03 9.84D-03 - d= 0,ls=0.0,diis 2 -54.5444050165 -3.90D-02 1.27D-02 4.24D-02 57.7 - 7.89D-03 2.58D-02 - d= 0,ls=0.0,diis 3 -54.5617833817 -1.74D-02 8.67D-04 1.43D-04 57.8 - 8.95D-04 6.81D-05 - d= 0,ls=0.0,diis 4 -54.5618528054 -6.94D-05 9.02D-05 2.82D-06 58.0 - 1.23D-04 2.72D-06 - d= 0,ls=0.0,diis 5 -54.5618543536 -1.55D-06 9.23D-07 2.70D-10 58.1 - 4.76D-06 3.08D-09 - d= 0,ls=0.0,diis 6 -54.5618543542 -6.26D-10 9.67D-08 3.88D-12 58.3 - 1.10D-07 1.14D-12 - - - Total DFT energy = -54.561854354183 - One electron energy = -73.995261111963 - Coulomb energy = 26.190466553008 - Exchange-Corr. energy = -6.757059795228 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999475708 - - Total iterative time = 0.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.409118D+01 - MO Center= -4.2D-18, 1.8D-17, 1.2D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.998976 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.290084D-01 - MO Center= 2.7D-16, 2.1D-16, 1.7D-19, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.607610 1 N s 3 0.468266 1 N s - 1 -0.253691 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.016110D-01 - MO Center= 4.7D-17, 1.8D-17, 8.7D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.541140 1 N px 6 0.435483 1 N pz - 5 -0.391364 1 N py 7 0.221303 1 N px - 9 0.178094 1 N pz 8 -0.160052 1 N py - - Vector 4 Occ=1.000000D+00 E=-3.016110D-01 - MO Center= 4.5D-17, -1.9D-17, -1.2D-16, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.641297 1 N pz 5 0.425355 1 N py - 9 0.262263 1 N pz 4 -0.208458 1 N px - 8 0.173953 1 N py - - Vector 5 Occ=1.000000D+00 E=-3.016110D-01 - MO Center= -2.3D-16, -9.1D-17, 3.2D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.547135 1 N px 5 0.549136 1 N py - 7 0.223755 1 N px 8 0.224573 1 N py - 6 -0.186378 1 N pz - - Vector 6 Occ=0.000000D+00 E= 4.137915D-01 - MO Center= 4.2D-15, 1.1D-15, 1.1D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.036941 1 N px 4 -0.780343 1 N px - 8 0.273740 1 N py 9 0.265309 1 N pz - 5 -0.206001 1 N py 6 -0.199657 1 N pz - - Vector 7 Occ=0.000000D+00 E= 4.137915D-01 - MO Center= -1.1D-15, 2.7D-15, 1.7D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.884220 1 N py 5 -0.665414 1 N py - 9 0.547080 1 N pz 6 -0.411702 1 N pz - 7 -0.373398 1 N px 4 0.280998 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.137915D-01 - MO Center= -2.9D-17, -2.9D-17, 5.1D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.922433 1 N pz 6 -0.694171 1 N pz - 8 -0.603150 1 N py 5 0.453897 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.036966D-01 - MO Center= -3.3D-15, -3.7D-15, -2.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.960002 1 N s 2 -1.298499 1 N s - 10 -0.289800 1 N dxx 13 -0.289800 1 N dyy - 15 -0.289800 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.361653D+00 - MO Center= -3.8D-16, -1.1D-16, 1.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.668963 1 N dxy 14 -0.366106 1 N dyz - 12 -0.276738 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.361653D+00 - MO Center= -2.8D-17, 4.6D-17, -2.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.484302 1 N dxz 14 -0.855233 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.361653D+00 - MO Center= -2.2D-16, -3.2D-16, -2.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.430596 1 N dyz 12 0.833686 1 N dxz - 11 0.458243 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.361653D+00 - MO Center= -4.1D-18, 5.9D-17, -9.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.923907 1 N dzz 13 -0.758672 1 N dyy - 14 -0.258773 1 N dyz 10 -0.165234 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.361653D+00 - MO Center= -3.9D-17, 2.3D-17, 1.2D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.982595 1 N dxx 13 -0.628420 1 N dyy - 15 -0.354175 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.672953D+00 - MO Center= 2.1D-17, -4.8D-17, -6.9D-18, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.689249 1 N s 10 -1.272921 1 N dxx - 13 -1.272921 1 N dyy 15 -1.272921 1 N dzz - 2 1.176502 1 N s 1 -0.434259 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.406180D+01 - MO Center= 3.6D-18, 2.8D-18, -1.9D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001200 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.489559D-01 - MO Center= 4.7D-16, 3.8D-16, 5.0D-16, r^2= 6.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.628716 1 N s 2 0.494773 1 N s - 1 -0.245051 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.454781D-01 - MO Center= 6.1D-18, 3.9D-17, 1.1D-16, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.562341 1 N px 7 0.453052 1 N px - 6 -0.303418 1 N pz 9 -0.244450 1 N pz - - Vector 4 Occ=0.000000D+00 E=-1.454781D-01 - MO Center= 8.2D-17, 8.0D-17, 6.6D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.486903 1 N py 8 0.392275 1 N py - 6 -0.367179 1 N pz 9 -0.295819 1 N pz - 4 -0.190955 1 N px 7 -0.153844 1 N px - - Vector 5 Occ=0.000000D+00 E=-1.454781D-01 - MO Center= -1.7D-16, -4.8D-16, -5.2D-16, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.425999 1 N pz 5 0.413782 1 N py - 9 0.343208 1 N pz 8 0.333365 1 N py - 4 0.235939 1 N px 7 0.190085 1 N px - - Vector 6 Occ=0.000000D+00 E= 4.627931D-01 - MO Center= 3.0D-15, -1.5D-15, 9.5D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.970053 1 N pz 6 0.902224 1 N pz - 7 -0.313012 1 N px 4 0.291125 1 N px - 8 0.151134 1 N py - - Vector 7 Occ=0.000000D+00 E= 4.627931D-01 - MO Center= -5.9D-16, 8.2D-15, 1.5D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.011844 1 N py 5 0.941092 1 N py - 9 -0.180993 1 N pz 6 0.168337 1 N pz - - Vector 8 Occ=0.000000D+00 E= 4.627931D-01 - MO Center= 7.4D-16, 8.1D-17, -2.3D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.979086 1 N px 4 0.910625 1 N px - 9 0.296749 1 N pz 6 -0.275999 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.115080D-01 - MO Center= -3.4D-15, -6.9D-15, -1.1D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.987141 1 N s 2 -1.291179 1 N s - 10 -0.345729 1 N dxx 13 -0.345729 1 N dyy - 15 -0.345729 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.526178D+00 - MO Center= -4.0D-16, -8.9D-18, 4.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.404890 1 N dxy 12 0.961970 1 N dxz - 14 -0.311017 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.526178D+00 - MO Center= -2.3D-17, -1.9D-17, -1.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.690057 1 N dyz 12 0.342472 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.526178D+00 - MO Center= 4.6D-17, -1.3D-16, 2.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.387251 1 N dxz 11 -0.998886 1 N dxy - 14 -0.205525 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.526178D+00 - MO Center= -2.6D-18, 1.9D-16, -1.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.953849 1 N dzz 13 -0.717781 1 N dyy - 10 -0.236068 1 N dxx 12 -0.181182 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.526178D+00 - MO Center= -2.7D-17, -3.7D-17, 5.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.970038 1 N dxx 13 -0.689839 1 N dyy - 15 -0.280199 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.829844D+00 - MO Center= 2.4D-17, 1.8D-17, 6.1D-18, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.603241 1 N s 10 -1.258785 1 N dxx - 13 -1.258785 1 N dyy 15 -1.258785 1 N dzz - 2 1.235933 1 N s 1 -0.434114 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 8 7 6 9 10 - overlap 1.000 0.996 0.877 0.773 0.695 0.839 0.883 0.832 0.995 0.730 - - - alpha 11 12 13 14 15 - beta 12 11 13 14 15 - overlap 0.713 0.920 0.971 0.987 0.999 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7571 (Exact = 3.7500) - - - Task times cpu: 1.0s wall: 1.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 B97-GGA1 (AJ Cohen, NC Handy, Chem.Phys.Lett. 316, 160 (2000) doi:10.1016/S0009-2614(99)01273-7) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 58.3 - Time prior to 1st pass: 58.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5177568839 -5.45D+01 3.71D-02 1.38D-01 58.5 - 5.29D-03 4.24D-03 - d= 0,ls=0.0,diis 2 -54.5608807803 -4.31D-02 1.17D-02 3.80D-02 58.6 - 7.70D-03 2.56D-02 - d= 0,ls=0.0,diis 3 -54.5765944482 -1.57D-02 8.15D-04 8.19D-05 58.8 - 6.91D-04 8.70D-05 - d= 0,ls=0.0,diis 4 -54.5766464466 -5.20D-05 9.03D-05 2.60D-06 58.9 - 1.15D-04 3.28D-06 - d= 0,ls=0.0,diis 5 -54.5766480048 -1.56D-06 2.98D-06 2.84D-09 59.1 - 5.58D-06 3.38D-09 - d= 0,ls=0.0,diis 6 -54.5766480064 -1.56D-09 1.22D-07 5.00D-12 59.2 - 9.20D-08 2.28D-12 - - - Total DFT energy = -54.576648006394 - One electron energy = -74.033368710981 - Coulomb energy = 26.238008631221 - Exchange-Corr. energy = -6.781287926635 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999492996 - - Total iterative time = 0.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.407713D+01 - MO Center= 2.9D-18, -2.8D-18, 3.9D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999070 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.349431D-01 - MO Center= -1.1D-16, -1.4D-18, -2.8D-17, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.610295 1 N s 3 0.457077 1 N s - 1 -0.252933 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.033982D-01 - MO Center= -1.4D-16, 1.1D-17, -3.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.649178 1 N py 6 -0.420708 1 N pz - 8 0.259718 1 N py 4 -0.209168 1 N px - 9 -0.168314 1 N pz - - Vector 4 Occ=1.000000D+00 E=-3.033982D-01 - MO Center= 2.0D-16, 7.7D-17, -3.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.764061 1 N px 7 0.305679 1 N px - 5 0.241533 1 N py - - Vector 5 Occ=1.000000D+00 E=-3.033982D-01 - MO Center= -6.9D-17, 1.8D-17, 3.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.682006 1 N pz 5 0.402998 1 N py - 9 0.272852 1 N pz 8 0.161229 1 N py - - Vector 6 Occ=0.000000D+00 E= 4.263668D-01 - MO Center= 1.1D-16, -2.5D-17, -1.3D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.887719 1 N px 4 -0.663924 1 N px - 9 -0.609205 1 N pz 6 0.455624 1 N pz - 8 -0.254787 1 N py 5 0.190555 1 N py - - Vector 7 Occ=0.000000D+00 E= 4.263668D-01 - MO Center= -5.6D-16, -2.9D-16, -6.7D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.813563 1 N pz 7 0.660287 1 N px - 6 -0.608463 1 N pz 4 -0.493828 1 N px - 8 0.355286 1 N py 5 -0.265718 1 N py - - Vector 8 Occ=0.000000D+00 E= 4.263668D-01 - MO Center= 1.4D-17, -1.5D-15, 6.7D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.016340 1 N py 5 -0.760120 1 N py - 9 -0.437122 1 N pz 6 0.326923 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.141983D-01 - MO Center= 4.8D-16, 1.8D-15, 9.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.955584 1 N s 2 -1.300433 1 N s - 10 -0.285076 1 N dxx 13 -0.285076 1 N dyy - 15 -0.285076 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.352551D+00 - MO Center= -5.2D-16, 4.3D-16, -2.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.454085 1 N dxy 12 -0.889760 1 N dxz - 14 0.290518 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.352551D+00 - MO Center= 5.1D-17, 6.4D-17, -6.2D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.687490 1 N dyz 12 0.336473 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.352551D+00 - MO Center= -1.4D-16, -1.5D-17, -3.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.427554 1 N dxz 11 0.911291 1 N dxy - 14 -0.232956 1 N dyz 10 0.160371 1 N dxx - - Vector 13 Occ=0.000000D+00 E= 1.352551D+00 - MO Center= 1.2D-16, -8.2D-18, -5.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.912577 1 N dzz 10 -0.791086 1 N dxx - 12 0.205707 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.352551D+00 - MO Center= 3.8D-17, -7.7D-17, -2.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.985272 1 N dyy 10 -0.584612 1 N dxx - 15 -0.400660 1 N dzz 11 0.166778 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 2.674958D+00 - MO Center= -1.8D-17, 2.5D-17, 1.9D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.697414 1 N s 10 -1.273962 1 N dxx - 13 -1.273962 1 N dyy 15 -1.273962 1 N dzz - 2 1.172973 1 N s 1 -0.434420 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.405214D+01 - MO Center= 8.3D-18, -6.6D-19, -5.3D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001917 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.468104D-01 - MO Center= 1.2D-16, 2.7D-17, 1.9D-16, r^2= 6.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.615853 1 N s 2 0.488650 1 N s - 1 -0.241568 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.372152D-01 - MO Center= -1.1D-16, 4.6D-17, -1.1D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.607600 1 N px 7 0.508941 1 N px - 5 -0.159869 1 N py - - Vector 4 Occ=0.000000D+00 E=-1.372152D-01 - MO Center= -1.1D-16, -1.1D-16, -3.2D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.593452 1 N py 8 0.497090 1 N py - 4 0.154789 1 N px - - Vector 5 Occ=0.000000D+00 E=-1.372152D-01 - MO Center= 6.9D-17, 3.0D-17, -1.6D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.613277 1 N pz 9 0.513696 1 N pz - - Vector 6 Occ=0.000000D+00 E= 4.838209D-01 - MO Center= -1.4D-15, -3.2D-15, 5.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.841000 1 N pz 6 0.792418 1 N pz - 8 0.539225 1 N py 5 -0.508076 1 N py - 7 0.227717 1 N px 4 -0.214562 1 N px - - Vector 7 Occ=0.000000D+00 E= 4.838209D-01 - MO Center= -9.6D-16, 4.8D-16, 3.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.919272 1 N px 4 0.866169 1 N px - 8 0.450808 1 N py 5 -0.424767 1 N py - - Vector 8 Occ=0.000000D+00 E= 4.838209D-01 - MO Center= 1.1D-16, 2.1D-16, 1.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.745592 1 N py 5 0.702522 1 N py - 9 -0.583959 1 N pz 6 0.550226 1 N pz - 7 -0.391132 1 N px 4 0.368537 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.235713D-01 - MO Center= 2.3D-15, 2.5D-15, -5.1D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.993903 1 N s 2 -1.285933 1 N s - 10 -0.350395 1 N dxx 13 -0.350395 1 N dyy - 15 -0.350395 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.516834D+00 - MO Center= -2.8D-16, -2.3D-16, -1.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.263538 1 N dxy 12 0.854067 1 N dxz - 14 0.788052 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.516834D+00 - MO Center= -1.8D-16, -5.4D-17, 3.9D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.485940 1 N dxz 14 -0.673101 1 N dyz - 11 -0.561242 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.516834D+00 - MO Center= -2.9D-17, 3.4D-17, 8.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.363829 1 N dyz 11 -1.031976 1 N dxy - 12 0.241408 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.516834D+00 - MO Center= -1.5D-16, -1.7D-16, 4.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.927453 1 N dxx 13 -0.753645 1 N dyy - 14 0.256664 1 N dyz 15 -0.173807 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.516834D+00 - MO Center= 1.4D-17, 4.0D-17, 1.2D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.982022 1 N dzz 13 -0.646354 1 N dyy - 10 -0.335667 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 2.851685D+00 - MO Center= 5.6D-17, 4.6D-17, -4.3D-17, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.599827 1 N s 10 -1.257565 1 N dxx - 13 -1.257565 1 N dyy 15 -1.257565 1 N dzz - 2 1.243807 1 N s 1 -0.434696 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 5 7 8 6 9 11 - overlap 1.000 0.996 0.652 0.830 0.722 0.827 0.864 0.791 0.995 0.774 - - - alpha 11 12 13 14 15 - beta 12 10 14 13 15 - overlap 0.836 0.708 0.820 0.794 0.999 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7576 (Exact = 3.7500) - - - Task times cpu: 1.0s wall: 1.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.21984700 Hartree-Fock Exchange - 1.00000000 B98 (HL Schmider, AD Becke, J.Chem.Phys. 108, 9624 (1998) doi:10.1063/1.476438) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 59.3 - Time prior to 1st pass: 59.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5258500167 -5.45D+01 3.17D-02 1.22D-01 59.4 - 3.24D-03 5.81D-03 - d= 0,ls=0.0,diis 2 -54.5631515735 -3.73D-02 9.13D-03 2.49D-02 59.6 - 7.04D-03 1.99D-02 - d= 0,ls=0.0,diis 3 -54.5743828833 -1.12D-02 7.34D-04 6.28D-05 59.7 - 8.86D-04 7.89D-05 - d= 0,ls=0.0,diis 4 -54.5744510919 -6.82D-05 1.77D-05 3.90D-08 59.9 - 7.05D-05 1.34D-06 - d= 0,ls=0.0,diis 5 -54.5744513995 -3.08D-07 2.31D-06 8.63D-10 60.0 - 1.26D-06 6.30D-10 - - - Total DFT energy = -54.574451399465 - One electron energy = -73.952149723201 - Coulomb energy = 26.136840939356 - Exchange-Corr. energy = -6.759142615620 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999440469 - - Total iterative time = 0.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.445733D+01 - MO Center= 4.1D-18, -1.0D-17, 2.9D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999611 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.232379D-01 - MO Center= 5.8D-17, 2.1D-16, 1.1D-16, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.605266 1 N s 3 0.472052 1 N s - 1 -0.253098 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.622487D-01 - MO Center= -6.3D-17, -9.3D-17, -3.1D-17, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.670051 1 N py 4 0.409133 1 N px - 8 0.285609 1 N py 7 0.174393 1 N px - - Vector 4 Occ=1.000000D+00 E=-3.622487D-01 - MO Center= 1.1D-17, 9.8D-18, 4.4D-17, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.658780 1 N px 5 -0.417287 1 N py - 7 0.280805 1 N px 8 -0.177869 1 N py - - Vector 5 Occ=1.000000D+00 E=-3.622487D-01 - MO Center= 5.3D-17, -4.9D-17, -1.4D-16, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.775470 1 N pz 9 0.330544 1 N pz - - Vector 6 Occ=0.000000D+00 E= 4.376077D-01 - MO Center= 2.6D-15, 1.3D-15, -8.5D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.993364 1 N px 4 -0.756432 1 N px - 8 0.475583 1 N py 5 -0.362149 1 N py - - Vector 7 Occ=0.000000D+00 E= 4.376077D-01 - MO Center= 2.4D-16, -4.0D-16, 4.1D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.094177 1 N pz 6 -0.833200 1 N pz - - Vector 8 Occ=0.000000D+00 E= 4.376077D-01 - MO Center= -3.1D-16, 7.0D-16, 5.3D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.988504 1 N py 5 -0.752731 1 N py - 7 -0.469888 1 N px 4 0.357813 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.304942D-01 - MO Center= -2.6D-15, -1.8D-15, -4.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.983951 1 N s 2 -1.282054 1 N s - 10 -0.308651 1 N dxx 13 -0.308651 1 N dyy - 15 -0.308651 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.433995D+00 - MO Center= -1.0D-17, -3.7D-17, -3.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.684890 1 N dyz 11 0.298667 1 N dxy - 12 0.200461 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.433995D+00 - MO Center= -1.1D-17, -3.1D-17, -1.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.665761 1 N dxz 11 0.348627 1 N dxy - 14 -0.276164 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.433995D+00 - MO Center= -2.1D-16, -2.2D-16, 4.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.660111 1 N dxy 12 -0.362049 1 N dxz - 14 -0.230425 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.433995D+00 - MO Center= 4.4D-17, -2.6D-18, -1.9D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.951056 1 N dzz 13 -0.689474 1 N dyy - 10 -0.261582 1 N dxx 12 -0.224133 1 N dxz - 14 -0.177590 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.433995D+00 - MO Center= -1.7D-16, -1.1D-17, -2.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.958935 1 N dxx 13 -0.716990 1 N dyy - 15 -0.241945 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.766626D+00 - MO Center= -1.7D-17, -4.1D-17, -4.1D-17, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.659981 1 N s 10 -1.268481 1 N dxx - 13 -1.268481 1 N dyy 15 -1.268481 1 N dzz - 2 1.195600 1 N s 1 -0.433863 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.440451D+01 - MO Center= 3.3D-18, -2.5D-18, -3.1D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001437 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.135139D-01 - MO Center= 9.6D-18, 9.6D-17, -1.6D-17, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.593024 1 N s 2 0.513255 1 N s - 1 -0.244366 1 N s - - Vector 3 Occ=0.000000D+00 E=-9.985644D-02 - MO Center= 3.3D-17, -3.1D-17, 5.6D-18, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.545342 1 N px 7 0.453235 1 N px - 5 -0.313703 1 N py 8 -0.260720 1 N py - - Vector 4 Occ=0.000000D+00 E=-9.985644D-02 - MO Center= -1.2D-16, -9.4D-17, 4.2D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.546555 1 N py 8 0.454244 1 N py - 4 0.310974 1 N px 7 0.258451 1 N px - - Vector 5 Occ=0.000000D+00 E=-9.985644D-02 - MO Center= 1.1D-16, -2.6D-17, 2.2D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.627487 1 N pz 9 0.521506 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.234942D-01 - MO Center= 3.3D-16, 2.7D-15, -5.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.001205 1 N py 5 0.940908 1 N py - 9 0.185567 1 N pz 6 -0.174392 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.234942D-01 - MO Center= -1.0D-15, 1.3D-16, 3.0D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -1.017462 1 N px 4 0.956186 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.234942D-01 - MO Center= -3.5D-18, 2.0D-17, 9.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.008754 1 N pz 6 0.948002 1 N pz - 8 -0.181970 1 N py 5 0.171011 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.707939D-01 - MO Center= 7.0D-16, -2.8D-15, 3.6D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.994806 1 N s 2 -1.284730 1 N s - 10 -0.344127 1 N dxx 13 -0.344127 1 N dyy - 15 -0.344127 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.579271D+00 - MO Center= -1.2D-16, -1.0D-16, 2.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.447577 1 N dxz 14 0.927361 1 N dyz - 11 -0.170148 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.579271D+00 - MO Center= 8.3D-17, -1.7D-16, 2.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.683366 1 N dxy 14 0.372309 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.579271D+00 - MO Center= 6.3D-17, -8.3D-17, -8.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.410876 1 N dyz 12 -0.938368 1 N dxz - 11 -0.341293 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.579271D+00 - MO Center= 7.6D-17, -8.3D-18, 7.1D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.994601 1 N dzz 10 -0.551972 1 N dxx - 13 -0.442629 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.579271D+00 - MO Center= -2.5D-17, -2.9D-17, -7.8D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 -0.889826 1 N dyy 10 0.829601 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 2.895671D+00 - MO Center= 2.6D-17, 1.2D-17, 1.5D-17, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.607318 1 N s 10 -1.259300 1 N dxx - 13 -1.259300 1 N dyy 15 -1.259300 1 N dzz - 2 1.235115 1 N s 1 -0.434373 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 7 8 6 9 12 - overlap 1.000 0.998 0.969 0.960 0.945 0.827 0.948 0.791 0.997 0.698 - - - alpha 11 12 13 14 15 - beta 10 11 13 14 15 - overlap 0.700 0.901 0.929 0.947 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7544 (Exact = 3.7500) - - - Task times cpu: 0.8s wall: 0.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.42000000 Hartree-Fock Exchange - 1.00000000 BB1K (Y Zhao, BJ Lynch, DG Truhlar, J.Phys.Chem. A 108, 2715 (2004) doi:10.1021/jp049908s) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 60.1 - Time prior to 1st pass: 60.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5309063013 -5.45D+01 2.89D-02 1.17D-01 60.2 - 2.67D-03 2.87D-03 - d= 0,ls=0.0,diis 2 -54.5704690931 -3.96D-02 6.59D-03 1.51D-02 60.4 - 6.13D-03 1.60D-02 - d= 0,ls=0.0,diis 3 -54.5778985269 -7.43D-03 7.13D-04 4.34D-05 60.5 - 1.76D-03 3.40D-04 - d= 0,ls=0.0,diis 4 -54.5780673496 -1.69D-04 1.12D-04 1.47D-06 60.7 - 1.73D-04 2.27D-06 - d= 0,ls=0.0,diis 5 -54.5780691278 -1.78D-06 6.82D-06 8.28D-09 60.8 - 8.93D-07 2.06D-10 - d= 0,ls=0.0,diis 6 -54.5780691303 -2.46D-09 9.87D-08 1.34D-12 61.0 - 1.92D-08 3.08D-13 - - - Total DFT energy = -54.578069130308 - One electron energy = -73.966974333489 - Coulomb energy = 26.155718969494 - Exchange-Corr. energy = -6.766813766314 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999434468 - - Total iterative time = 0.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.477419D+01 - MO Center= 1.4D-17, -8.8D-18, -8.5D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000361 1 N s - - Vector 2 Occ=1.000000D+00 E=-9.031012D-01 - MO Center= 9.4D-17, 1.1D-16, 2.2D-16, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.607137 1 N s 3 0.471417 1 N s - 1 -0.252558 1 N s - - Vector 3 Occ=1.000000D+00 E=-4.139075D-01 - MO Center= -8.7D-17, 1.0D-16, -4.9D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.594364 1 N px 5 -0.502725 1 N py - 7 0.254963 1 N px 8 -0.215653 1 N py - - Vector 4 Occ=1.000000D+00 E=-4.139075D-01 - MO Center= -1.2D-16, -6.9D-17, 5.2D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.582920 1 N py 4 0.517343 1 N px - 8 0.250054 1 N py 7 0.221923 1 N px - - Vector 5 Occ=1.000000D+00 E=-4.139075D-01 - MO Center= -1.5D-16, 2.7D-16, -2.4D-16, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.769585 1 N pz 9 0.330127 1 N pz - 5 -0.169268 1 N py - - Vector 6 Occ=0.000000D+00 E= 4.694637D-01 - MO Center= -8.4D-16, -1.1D-15, -1.7D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.869356 1 N py 5 -0.663213 1 N py - 7 0.657239 1 N px 4 -0.501394 1 N px - 9 0.157573 1 N pz - - Vector 7 Occ=0.000000D+00 E= 4.694637D-01 - MO Center= 3.5D-16, -2.1D-16, -4.3D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.883247 1 N px 4 -0.673811 1 N px - 8 -0.651388 1 N py 5 0.496930 1 N py - - Vector 8 Occ=0.000000D+00 E= 4.694637D-01 - MO Center= 4.4D-18, 6.0D-17, -1.5D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.086095 1 N pz 6 -0.828559 1 N pz - 8 -0.180241 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.599524D-01 - MO Center= 4.5D-16, 1.3D-15, 3.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.996473 1 N s 2 -1.272741 1 N s - 10 -0.317940 1 N dxx 13 -0.317940 1 N dyy - 15 -0.317940 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.492918D+00 - MO Center= 1.3D-17, 3.9D-16, 1.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.618413 1 N dyz 11 0.545550 1 N dxy - 12 -0.255183 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.492918D+00 - MO Center= -3.2D-16, -2.3D-17, 8.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.302126 1 N dxy 12 -0.962339 1 N dxz - 14 -0.594749 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.492918D+00 - MO Center= -2.3D-16, -5.8D-18, -7.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.378670 1 N dxz 11 0.916936 1 N dxy - 15 0.282483 1 N dzz 10 -0.191401 1 N dxx - - Vector 13 Occ=0.000000D+00 E= 1.492918D+00 - MO Center= 5.3D-17, -6.9D-18, -1.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.929261 1 N dzz 10 -0.649686 1 N dxx - 11 -0.399759 1 N dxy 12 -0.327071 1 N dxz - 13 -0.279575 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.492918D+00 - MO Center= -7.5D-17, 8.2D-17, 8.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.951618 1 N dyy 10 -0.732528 1 N dxx - 15 -0.219090 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.842953D+00 - MO Center= 4.9D-17, 2.8D-17, 4.1D-17, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.645078 1 N s 10 -1.266183 1 N dxx - 13 -1.266183 1 N dyy 15 -1.266183 1 N dzz - 2 1.204573 1 N s 1 -0.432850 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.470800D+01 - MO Center= 5.3D-18, -1.8D-18, -5.6D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.002312 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.560149D-01 - MO Center= 1.5D-16, -2.0D-17, 9.1D-17, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.565827 1 N s 2 0.523725 1 N s - 1 -0.242054 1 N s - - Vector 3 Occ=0.000000D+00 E=-4.462547D-02 - MO Center= -1.6D-17, -3.1D-17, 9.2D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.522308 1 N px 7 0.470721 1 N px - 5 0.289443 1 N py 8 0.260856 1 N py - - Vector 4 Occ=0.000000D+00 E=-4.462547D-02 - MO Center= -2.3D-17, 2.4D-17, 5.0D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.531299 1 N py 8 0.478824 1 N py - 4 -0.295197 1 N px 7 -0.266041 1 N px - - Vector 5 Occ=0.000000D+00 E=-4.462547D-02 - MO Center= -1.3D-16, -2.4D-17, -2.2D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.597135 1 N pz 9 0.538158 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.875892D-01 - MO Center= 2.7D-16, 3.8D-15, -1.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.010833 1 N py 5 0.976090 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.875892D-01 - MO Center= 2.9D-15, -2.0D-16, 1.7D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.875748 1 N px 4 0.845648 1 N px - 9 -0.506278 1 N pz 6 0.488877 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.875892D-01 - MO Center= -1.1D-15, 8.0D-17, 1.8D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.877774 1 N pz 6 0.847605 1 N pz - 7 0.504836 1 N px 4 -0.487484 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.309899D-01 - MO Center= -2.1D-15, -3.6D-15, -3.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.001671 1 N s 2 -1.278641 1 N s - 10 -0.344495 1 N dxx 13 -0.344495 1 N dyy - 15 -0.344495 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.628780D+00 - MO Center= -3.7D-17, -1.7D-16, -4.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.567197 1 N dxz 11 0.713575 1 N dxy - 14 0.180464 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.628780D+00 - MO Center= -1.1D-16, -3.3D-17, 2.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.568402 1 N dxy 12 -0.692333 1 N dxz - 14 -0.209818 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.628780D+00 - MO Center= -1.7D-17, 7.5D-17, -8.2D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.706125 1 N dyz 12 -0.250589 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.628780D+00 - MO Center= 3.6D-18, -1.8D-16, -5.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.996660 1 N dyy 10 -0.517869 1 N dxx - 15 -0.478792 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.628780D+00 - MO Center= -9.5D-17, 8.5D-18, -1.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.876693 1 N dzz 10 0.850606 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 2.956185D+00 - MO Center= -1.3D-18, -1.2D-17, -9.9D-18, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.608582 1 N s 10 -1.259217 1 N dxx - 13 -1.259217 1 N dyy 15 -1.259217 1 N dzz - 2 1.237024 1 N s 1 -0.434038 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 7 8 9 12 - overlap 1.000 0.998 0.905 0.871 0.924 0.813 0.674 0.841 0.998 0.959 - - - alpha 11 12 13 14 15 - beta 11 10 14 13 15 - overlap 0.943 0.939 0.922 0.950 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7532 (Exact = 3.7500) - - - Task times cpu: 0.9s wall: 0.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.50000000 Hartree-Fock Exchange - 1.00000000 BECKEHANDH (AD Becke, J.Chem.Phys. 98, 1372 (1993) doi:10.1063/1.464304) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 61.0 - Time prior to 1st pass: 61.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.2114387620 -5.42D+01 2.62D-02 1.12D-01 61.1 - 1.79D-03 3.94D-03 - d= 0,ls=0.0,diis 2 -54.2492813690 -3.78D-02 5.21D-03 1.00D-02 61.2 - 6.16D-03 1.40D-02 - d= 0,ls=0.0,diis 3 -54.2548101326 -5.53D-03 1.09D-03 1.32D-04 61.3 - 1.80D-03 3.22D-04 - d= 0,ls=0.0,diis 4 -54.2550430329 -2.33D-04 1.58D-04 1.83D-06 61.4 - 3.45D-04 9.67D-06 - d= 0,ls=0.0,diis 5 -54.2550484789 -5.45D-06 1.16D-05 2.46D-08 61.5 - 2.19D-06 2.63D-10 - d= 0,ls=0.0,diis 6 -54.2550484861 -7.22D-09 1.65D-07 3.33D-12 61.6 - 8.09D-08 6.56D-13 - - - Total DFT energy = -54.255048486076 - One electron energy = -73.903738106023 - Coulomb energy = 26.077910537992 - Exchange-Corr. energy = -6.429220918045 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999421916 - - Total iterative time = 0.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.482581D+01 - MO Center= 1.8D-17, 1.1D-17, 4.9D-19, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999149 1 N s - - Vector 2 Occ=1.000000D+00 E=-9.363455D-01 - MO Center= -2.2D-16, -2.9D-16, -1.5D-16, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.600489 1 N s 3 0.475810 1 N s - 1 -0.253427 1 N s - - Vector 3 Occ=1.000000D+00 E=-4.366304D-01 - MO Center= -8.6D-17, 1.5D-16, -4.6D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.775645 1 N py 8 0.337668 1 N py - - Vector 4 Occ=1.000000D+00 E=-4.366304D-01 - MO Center= 1.5D-16, 1.1D-17, -8.3D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.710800 1 N px 6 -0.325728 1 N pz - 7 0.309438 1 N px - - Vector 5 Occ=1.000000D+00 E=-4.366304D-01 - MO Center= 1.2D-16, -1.5D-16, 2.1D-16, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.704363 1 N pz 4 0.332883 1 N px - 9 0.306636 1 N pz - - Vector 6 Occ=0.000000D+00 E= 4.840885D-01 - MO Center= -2.7D-17, 1.8D-17, -5.3D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.077269 1 N px 4 -0.825332 1 N px - 8 -0.216301 1 N py 5 0.165715 1 N py - - Vector 7 Occ=0.000000D+00 E= 4.840885D-01 - MO Center= 1.5D-17, -1.2D-16, 8.0D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.045814 1 N py 5 -0.801234 1 N py - 9 -0.258424 1 N pz 7 0.222487 1 N px - 6 0.197987 1 N pz 4 -0.170455 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.840885D-01 - MO Center= -2.8D-17, -3.3D-16, -1.4D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.067948 1 N pz 6 -0.818191 1 N pz - 8 0.263624 1 N py 5 -0.201971 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.758518D-01 - MO Center= 1.0D-17, 3.6D-16, 1.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.002350 1 N s 2 -1.269328 1 N s - 10 -0.323808 1 N dxx 13 -0.323808 1 N dyy - 15 -0.323808 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.529539D+00 - MO Center= 6.7D-17, -1.3D-16, 1.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -1.272903 1 N dxz 11 1.168155 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.529539D+00 - MO Center= -5.6D-17, -1.8D-17, -2.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.617675 1 N dyz 11 0.408277 1 N dxy - 12 0.364888 1 N dxz 13 -0.158387 1 N dyy - - Vector 12 Occ=0.000000D+00 E= 1.529539D+00 - MO Center= 6.8D-17, 5.7D-17, 1.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.205959 1 N dxy 12 1.111857 1 N dxz - 14 -0.552060 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.529539D+00 - MO Center= -2.2D-17, -3.7D-17, 1.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.988714 1 N dzz 13 -0.512057 1 N dyy - 10 -0.476657 1 N dxx 14 -0.225199 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.529539D+00 - MO Center= -1.0D-17, -5.1D-17, -6.1D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.877080 1 N dxx 13 -0.843435 1 N dyy - 14 -0.164508 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.900189D+00 - MO Center= 1.1D-17, 3.6D-18, -7.7D-18, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.636659 1 N s 10 -1.264697 1 N dxx - 13 -1.264697 1 N dyy 15 -1.264697 1 N dzz - 2 1.211478 1 N s 1 -0.435176 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.474468D+01 - MO Center= 3.2D-18, -2.0D-18, -2.3D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001505 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.447689D-01 - MO Center= 2.6D-16, 3.6D-16, 2.7D-16, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.579732 1 N s 2 0.512268 1 N s - 1 -0.242228 1 N s - - Vector 3 Occ=0.000000D+00 E=-2.412903D-03 - MO Center= -3.0D-16, 3.1D-17, 2.7D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.579555 1 N px 4 0.572916 1 N px - - Vector 4 Occ=0.000000D+00 E=-2.412903D-03 - MO Center= -1.4D-17, -3.2D-16, 3.0D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.576129 1 N py 5 0.569529 1 N py - - Vector 5 Occ=0.000000D+00 E=-2.412903D-03 - MO Center= 3.6D-17, -3.7D-17, -2.9D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.574959 1 N pz 6 0.568372 1 N pz - - Vector 6 Occ=0.000000D+00 E= 6.280982D-01 - MO Center= 2.4D-15, 1.0D-15, 1.5D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.806315 1 N px 7 -0.803194 1 N px - 6 0.485767 1 N pz 9 -0.483886 1 N pz - 5 0.332354 1 N py 8 -0.331067 1 N py - - Vector 7 Occ=0.000000D+00 E= 6.280982D-01 - MO Center= -1.0D-15, 2.2D-15, 1.9D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.903380 1 N py 8 -0.899883 1 N py - 4 -0.418013 1 N px 7 0.416395 1 N px - - Vector 8 Occ=0.000000D+00 E= 6.280982D-01 - MO Center= -6.5D-17, -4.4D-17, 1.4D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.868827 1 N pz 9 -0.865464 1 N pz - 4 -0.414359 1 N px 7 0.412755 1 N px - 5 -0.264608 1 N py 8 0.263584 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.645133D-01 - MO Center= -1.2D-15, -3.1D-15, -1.7D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.007772 1 N s 2 -1.274496 1 N s - 10 -0.352812 1 N dxx 13 -0.352812 1 N dyy - 15 -0.352812 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.693883D+00 - MO Center= 2.6D-16, -4.0D-17, 1.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.577349 1 N dxz 11 0.525225 1 N dxy - 14 -0.449875 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.693883D+00 - MO Center= -1.8D-16, 2.0D-16, -1.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.549782 1 N dxy 14 0.626923 1 N dyz - 12 -0.349101 1 N dxz 13 0.150217 1 N dyy - - Vector 12 Occ=0.000000D+00 E= 1.693883D+00 - MO Center= 2.1D-17, 3.1D-17, 3.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.527152 1 N dyz 12 0.585438 1 N dxz - 11 -0.520070 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.693883D+00 - MO Center= 2.7D-17, -1.6D-16, -2.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.965054 1 N dyy 10 -0.617083 1 N dxx - 15 -0.347971 1 N dzz 14 -0.258480 1 N dyz - 11 -0.193077 1 N dxy 12 -0.171757 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.693883D+00 - MO Center= -6.2D-17, -9.1D-18, -8.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.926147 1 N dzz 10 -0.774825 1 N dxx - 13 -0.151323 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 3.027917D+00 - MO Center= 5.1D-18, 1.5D-17, -1.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.595987 1 N s 10 -1.256919 1 N dxx - 13 -1.256919 1 N dyy 15 -1.256919 1 N dzz - 2 1.246078 1 N s 1 -0.435855 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 7 8 9 11 - overlap 1.000 0.998 0.933 0.847 0.819 0.729 0.738 0.761 0.998 0.737 - - - alpha 11 12 13 14 15 - beta 12 10 14 13 15 - overlap 0.805 0.875 0.895 0.873 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7537 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.50000000 Hartree-Fock Exchange - 1.00000000 BHLYP (BHANDHLYP, Gaussian inc.) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 61.7 - Time prior to 1st pass: 61.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5337040681 -5.45D+01 2.75D-02 1.16D-01 61.8 - 2.80D-03 3.92D-03 - d= 0,ls=0.0,diis 2 -54.5740466367 -4.03D-02 5.65D-03 1.18D-02 61.9 - 6.00D-03 1.41D-02 - d= 0,ls=0.0,diis 3 -54.5800719294 -6.03D-03 7.94D-04 6.18D-05 62.0 - 1.63D-03 2.87D-04 - d= 0,ls=0.0,diis 4 -54.5802293403 -1.57D-04 9.39D-05 1.06D-06 62.1 - 1.51D-04 2.00D-06 - d= 0,ls=0.0,diis 5 -54.5802306996 -1.36D-06 7.09D-06 9.37D-09 62.2 - 9.57D-07 2.78D-10 - d= 0,ls=0.0,diis 6 -54.5802307024 -2.78D-09 1.50D-07 3.67D-12 62.3 - 6.94D-08 9.50D-13 - - - Total DFT energy = -54.580230702380 - One electron energy = -73.957687808349 - Coulomb energy = 26.144310569970 - Exchange-Corr. energy = -6.766853464000 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999428697 - - Total iterative time = 0.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.491542D+01 - MO Center= -7.3D-18, -1.6D-17, 5.8D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000271 1 N s - - Vector 2 Occ=1.000000D+00 E=-9.420984D-01 - MO Center= -2.3D-16, -1.4D-16, 1.5D-17, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.607247 1 N s 3 0.473186 1 N s - 1 -0.253132 1 N s - - Vector 3 Occ=1.000000D+00 E=-4.375662D-01 - MO Center= 3.6D-17, 1.0D-16, -5.7D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.765640 1 N py 8 0.330672 1 N py - 6 -0.159666 1 N pz - - Vector 4 Occ=1.000000D+00 E=-4.375662D-01 - MO Center= 1.5D-16, -3.6D-17, -1.4D-16, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.696623 1 N px 6 -0.334518 1 N pz - 7 0.300864 1 N px - - Vector 5 Occ=1.000000D+00 E=-4.375662D-01 - MO Center= 8.9D-17, -1.4D-17, 1.2D-16, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.694047 1 N pz 4 0.355548 1 N px - 9 0.299752 1 N pz 7 0.153558 1 N px - - Vector 6 Occ=0.000000D+00 E= 4.824477D-01 - MO Center= 7.0D-16, 8.0D-16, -3.9D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.775851 1 N py 7 0.683571 1 N px - 5 -0.593040 1 N py 4 -0.522504 1 N px - 9 -0.377074 1 N pz 6 0.288225 1 N pz - - Vector 7 Occ=0.000000D+00 E= 4.824477D-01 - MO Center= -9.4D-16, 8.1D-16, -2.1D-18, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.833425 1 N px 8 -0.718118 1 N py - 4 -0.637048 1 N px 5 0.548911 1 N py - - Vector 8 Occ=0.000000D+00 E= 4.824477D-01 - MO Center= -1.4D-17, -8.7D-18, -8.0D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.033492 1 N pz 6 -0.789975 1 N pz - 8 0.306203 1 N py 5 -0.234054 1 N py - 7 0.222559 1 N px 4 -0.170118 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.745876D-01 - MO Center= 3.4D-16, -1.4D-15, 4.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.002239 1 N s 2 -1.268614 1 N s - 10 -0.322546 1 N dxx 13 -0.322546 1 N dyy - 15 -0.322546 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.530190D+00 - MO Center= -2.3D-17, 7.7D-17, -8.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.315632 1 N dyz 11 0.988456 1 N dxy - 12 -0.539359 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.530190D+00 - MO Center= 4.4D-17, 2.5D-17, -8.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.165409 1 N dxy 14 -1.124163 1 N dyz - 12 -0.606671 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.530190D+00 - MO Center= 4.7D-18, -9.1D-17, -1.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.527366 1 N dxz 11 0.813732 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.530190D+00 - MO Center= -7.5D-17, -3.1D-18, 7.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.960193 1 N dzz 10 -0.717228 1 N dxx - 13 -0.242965 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.530190D+00 - MO Center= 1.7D-16, -5.2D-17, 1.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.968557 1 N dyy 10 -0.695785 1 N dxx - 15 -0.272772 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.891762D+00 - MO Center= -2.0D-17, -1.7D-17, 2.7D-17, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.637546 1 N s 10 -1.265020 1 N dxx - 13 -1.265020 1 N dyy 15 -1.265020 1 N dzz - 2 1.208863 1 N s 1 -0.432849 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.484570D+01 - MO Center= 4.1D-18, -1.7D-18, 1.8D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.002156 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.816556D-01 - MO Center= 2.2D-17, 1.2D-16, -4.0D-17, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.571627 1 N s 2 0.526524 1 N s - 1 -0.243510 1 N s - - Vector 3 Occ=0.000000D+00 E=-3.313554D-02 - MO Center= 3.7D-17, -4.1D-17, 3.0D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.389738 1 N pz 9 0.376426 1 N pz - 4 0.330907 1 N px 7 0.319605 1 N px - 5 -0.290570 1 N py 8 -0.280646 1 N py - - Vector 4 Occ=0.000000D+00 E=-3.313554D-02 - MO Center= -8.0D-17, -1.2D-17, 5.9D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.462858 1 N px 7 0.447049 1 N px - 6 -0.360051 1 N pz 9 -0.347754 1 N pz - - Vector 5 Occ=0.000000D+00 E=-3.313554D-02 - MO Center= -6.6D-17, -7.3D-17, -5.2D-18, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.509355 1 N py 8 0.491959 1 N py - 6 0.253562 1 N pz 9 0.244902 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.933828D-01 - MO Center= 1.3D-15, -4.8D-15, -3.6D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.966700 1 N py 5 0.955459 1 N py - 7 0.253751 1 N px 4 -0.250801 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.933828D-01 - MO Center= -2.9D-15, -6.2D-16, -1.9D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.822601 1 N px 4 0.813036 1 N px - 9 -0.545083 1 N pz 6 0.538745 1 N pz - 8 -0.174594 1 N py 5 0.172564 1 N py - - Vector 8 Occ=0.000000D+00 E= 5.933828D-01 - MO Center= 2.0D-15, 7.9D-16, -3.3D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.837725 1 N pz 6 0.827984 1 N pz - 7 0.513039 1 N px 4 -0.507074 1 N px - 8 0.198192 1 N py 5 -0.195887 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.346120D-01 - MO Center= -2.7D-16, 4.7D-15, 5.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.007230 1 N s 2 -1.274400 1 N s - 10 -0.349121 1 N dxx 13 -0.349121 1 N dyy - 15 -0.349121 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.666383D+00 - MO Center= 2.5D-16, -1.1D-17, -1.9D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.544236 1 N dxz 14 -0.582168 1 N dyz - 11 -0.525142 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.666383D+00 - MO Center= -3.7D-16, 1.6D-16, 1.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.567248 1 N dxy 14 -0.566246 1 N dyz - 12 0.322858 1 N dxz 13 -0.188591 1 N dyy - - Vector 12 Occ=0.000000D+00 E= 1.666383D+00 - MO Center= -6.8D-17, 1.1D-16, -1.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.485127 1 N dyz 12 0.711016 1 N dxz - 11 0.453431 1 N dxy 13 0.161081 1 N dyy - - Vector 13 Occ=0.000000D+00 E= 1.666383D+00 - MO Center= -1.5D-16, -3.8D-18, 8.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.930763 1 N dxx 15 -0.764415 1 N dzz - 14 0.169581 1 N dyz 13 -0.166348 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.666383D+00 - MO Center= -3.9D-17, 1.9D-16, -1.9D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.954291 1 N dyy 15 -0.641909 1 N dzz - 14 -0.325707 1 N dyz 10 -0.312382 1 N dxx - 11 0.218817 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 2.984577D+00 - MO Center= 2.1D-18, 2.4D-17, 2.5D-17, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.599580 1 N s 10 -1.257938 1 N dxx - 13 -1.257938 1 N dyy 15 -1.257938 1 N dzz - 2 1.240212 1 N s 1 -0.433715 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 8 6 7 9 10 - overlap 1.000 0.998 0.765 0.921 0.755 0.726 0.800 0.708 0.998 0.706 - - - alpha 11 12 13 14 15 - beta 11 10 13 14 15 - overlap 0.747 0.640 0.910 0.867 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7532 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 BOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 62.4 - Time prior to 1st pass: 62.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5360816841 -5.45D+01 3.61D-02 1.26D-01 62.5 - 2.53D-03 7.55D-03 - d= 0,ls=0.0,diis 2 -54.5585748156 -2.25D-02 1.46D-02 5.44D-02 62.6 - 7.40D-03 2.60D-02 - d= 0,ls=0.0,diis 3 -54.5815248857 -2.30D-02 6.42D-04 7.87D-05 62.7 - 5.34D-04 3.86D-05 - d= 0,ls=0.0,diis 4 -54.5815660326 -4.11D-05 5.14D-06 1.30D-07 62.8 - 8.99D-05 1.40D-06 - d= 0,ls=0.0,diis 5 -54.5815664511 -4.18D-07 1.05D-06 4.30D-10 62.9 - 7.74D-07 3.89D-10 - - - Total DFT energy = -54.581566451062 - One electron energy = -73.921028466269 - Coulomb energy = 26.097026180896 - Exchange-Corr. energy = -6.757564165689 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999421661 - - Total iterative time = 0.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.413300D+01 - MO Center= -2.5D-17, -1.3D-17, 3.3D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999166 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.153779D-01 - MO Center= -1.8D-16, -3.0D-16, -4.2D-16, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.602711 1 N s 3 0.488845 1 N s - 1 -0.254638 1 N s - - Vector 3 Occ=1.000000D+00 E=-2.937103D-01 - MO Center= 1.1D-16, 3.0D-16, -1.3D-16, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.636842 1 N py 4 0.458883 1 N px - 8 0.277333 1 N py 7 0.199835 1 N px - - Vector 4 Occ=1.000000D+00 E=-2.937103D-01 - MO Center= -1.8D-16, 1.1D-16, 4.6D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.582501 1 N px 5 -0.409262 1 N py - 6 -0.331276 1 N pz 7 0.253669 1 N px - 8 -0.178226 1 N py - - Vector 5 Occ=1.000000D+00 E=-2.937103D-01 - MO Center= -3.0D-17, -1.0D-16, 2.2D-16, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.711617 1 N pz 9 0.309896 1 N pz - 4 0.258197 1 N px 5 -0.208526 1 N py - - Vector 6 Occ=0.000000D+00 E= 3.877830D-01 - MO Center= 2.5D-18, 2.0D-16, 5.9D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.068894 1 N py 5 -0.818994 1 N py - 9 0.212031 1 N pz 6 -0.162460 1 N pz - - Vector 7 Occ=0.000000D+00 E= 3.877830D-01 - MO Center= -1.4D-15, -1.8D-16, 7.3D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.086381 1 N px 4 -0.832393 1 N px - 8 0.163303 1 N py - - Vector 8 Occ=0.000000D+00 E= 3.877830D-01 - MO Center= -1.7D-16, 3.6D-16, -2.0D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.077931 1 N pz 6 -0.825918 1 N pz - 8 -0.201870 1 N py 5 0.154675 1 N py - - Vector 9 Occ=0.000000D+00 E= 4.834919D-01 - MO Center= 1.5D-15, -3.2D-16, 1.8D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.974607 1 N s 2 -1.290148 1 N s - 10 -0.303514 1 N dxx 13 -0.303514 1 N dyy - 15 -0.303514 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.382462D+00 - MO Center= -1.5D-16, 6.8D-17, -9.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.070903 1 N dxy 12 -1.062185 1 N dxz - 14 0.844518 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.382462D+00 - MO Center= -1.9D-17, 9.9D-17, -8.9D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.395262 1 N dyz 11 -0.999757 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.382462D+00 - MO Center= 1.8D-16, 1.4D-16, 6.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.981146 1 N dzz 10 -0.595012 1 N dxx - 13 -0.386134 1 N dyy 12 -0.222179 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.382462D+00 - MO Center= -2.4D-17, 9.0D-18, -7.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.344953 1 N dxz 11 0.922837 1 N dxy - 14 0.539216 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.382462D+00 - MO Center= 1.3D-16, 3.5D-17, 4.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.913468 1 N dyy 10 -0.796736 1 N dxx - 14 0.173901 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.675625D+00 - MO Center= 2.5D-17, -1.4D-17, 3.3D-17, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.666254 1 N s 10 -1.269737 1 N dxx - 13 -1.269737 1 N dyy 15 -1.269737 1 N dzz - 2 1.188155 1 N s 1 -0.433603 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.407571D+01 - MO Center= 6.8D-18, -2.2D-19, -4.6D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000843 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.595062D-01 - MO Center= -3.0D-16, -1.9D-16, -3.9D-16, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.569928 1 N s 2 0.522226 1 N s - 1 -0.244683 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.485217D-01 - MO Center= 1.5D-16, -1.1D-16, -5.6D-17, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.668219 1 N px 7 0.445929 1 N px - 5 -0.155391 1 N py - - Vector 4 Occ=0.000000D+00 E=-1.485217D-01 - MO Center= 4.2D-17, 2.6D-16, -8.5D-17, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.668849 1 N py 8 0.446349 1 N py - - Vector 5 Occ=0.000000D+00 E=-1.485217D-01 - MO Center= 6.8D-17, -1.8D-17, 4.1D-16, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.682525 1 N pz 9 0.455476 1 N pz - - Vector 6 Occ=0.000000D+00 E= 4.832243D-01 - MO Center= 1.4D-16, -1.1D-15, -4.4D-18, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.047553 1 N py 5 -0.915708 1 N py - - Vector 7 Occ=0.000000D+00 E= 4.832243D-01 - MO Center= 2.0D-15, 2.7D-16, -2.2D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.788171 1 N pz 7 -0.697532 1 N px - 6 -0.688972 1 N pz 4 0.609741 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.832243D-01 - MO Center= -2.3D-15, -2.9D-16, -2.0D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.781550 1 N px 9 0.703120 1 N pz - 4 -0.683183 1 N px 6 -0.614625 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.651078D-01 - MO Center= 1.9D-16, 1.0D-15, 4.2D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.984196 1 N s 2 -1.292069 1 N s - 10 -0.331609 1 N dxx 13 -0.331609 1 N dyy - 15 -0.331609 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.505097D+00 - MO Center= -7.3D-17, -2.8D-17, 2.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.867851 1 N dzz 12 0.726236 1 N dxz - 10 -0.642307 1 N dxx 13 -0.225544 1 N dyy - 14 -0.187066 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.505097D+00 - MO Center= 1.4D-17, -1.2D-16, 3.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.009567 1 N dxy 12 -0.979134 1 N dxz - 14 0.714847 1 N dyz 10 -0.412641 1 N dxx - 13 0.214220 1 N dyy 15 0.198421 1 N dzz - - Vector 12 Occ=0.000000D+00 E= 1.505097D+00 - MO Center= 2.5D-16, 2.5D-16, 1.8D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.228758 1 N dxz 11 0.802611 1 N dxy - 14 0.681167 1 N dyz 15 -0.342247 1 N dzz - 13 0.258563 1 N dyy - - Vector 13 Occ=0.000000D+00 E= 1.505097D+00 - MO Center= -4.8D-17, 1.7D-16, 9.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.366729 1 N dyz 11 -1.044516 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.505097D+00 - MO Center= 5.5D-18, 9.3D-17, 8.7D-19, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.913743 1 N dyy 10 -0.635876 1 N dxx - 11 -0.491099 1 N dxy 14 -0.349377 1 N dyz - 15 -0.277867 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.818531D+00 - MO Center= -4.1D-18, 1.7D-17, -2.3D-17, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.628666 1 N s 10 -1.262681 1 N dxx - 13 -1.262681 1 N dyy 15 -1.262681 1 N dzz - 2 1.223649 1 N s 1 -0.435263 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 8 7 9 11 - overlap 1.000 0.999 0.906 0.870 0.908 0.975 0.707 0.691 0.998 0.883 - - - alpha 11 12 13 14 15 - beta 13 10 12 14 15 - overlap 0.992 0.835 0.879 0.902 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7528 (Exact = 3.7500) - - - Task times cpu: 0.6s wall: 0.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.42800000 Hartree-Fock Exchange - 1.00000000 MPW1K (BJ Lynch, PL Fast, M Harris, DG Truhlar, J.Phys.Chem. A 104, 4811 (2000) doi:10.1021/jp000497z) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 63.0 - Time prior to 1st pass: 63.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5375553780 -5.45D+01 2.78D-02 1.12D-01 63.1 - 2.96D-03 3.14D-03 - d= 0,ls=0.0,diis 2 -54.5761296171 -3.86D-02 6.03D-03 1.30D-02 63.3 - 5.78D-03 1.40D-02 - d= 0,ls=0.0,diis 3 -54.5824860191 -6.36D-03 7.10D-04 4.66D-05 63.4 - 1.58D-03 3.06D-04 - d= 0,ls=0.0,diis 4 -54.5826391568 -1.53D-04 1.11D-04 1.28D-06 63.5 - 2.04D-04 3.51D-06 - d= 0,ls=0.0,diis 5 -54.5826413846 -2.23D-06 7.60D-06 1.17D-08 63.7 - 1.69D-06 1.52D-10 - d= 0,ls=0.0,diis 6 -54.5826413879 -3.28D-09 1.37D-07 2.07D-12 63.8 - 5.25D-08 3.31D-13 - - - Total DFT energy = -54.582641387918 - One electron energy = -73.955050668349 - Coulomb energy = 26.140501076430 - Exchange-Corr. energy = -6.768091795999 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999425566 - - Total iterative time = 0.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.479581D+01 - MO Center= 3.6D-18, 3.5D-18, -1.2D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000148 1 N s - - Vector 2 Occ=1.000000D+00 E=-9.223989D-01 - MO Center= -4.4D-16, -2.6D-16, -1.0D-16, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.603613 1 N s 3 0.470385 1 N s - 1 -0.252156 1 N s - - Vector 3 Occ=1.000000D+00 E=-4.272256D-01 - MO Center= 4.4D-19, 1.9D-16, -5.1D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.784402 1 N py 8 0.339865 1 N py - - Vector 4 Occ=1.000000D+00 E=-4.272256D-01 - MO Center= 4.3D-16, 8.9D-18, 9.2D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.772068 1 N px 7 0.334521 1 N px - - Vector 5 Occ=1.000000D+00 E=-4.272256D-01 - MO Center= -6.9D-17, -7.1D-18, 1.2D-16, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.773383 1 N pz 9 0.335091 1 N pz - - Vector 6 Occ=0.000000D+00 E= 4.685509D-01 - MO Center= -3.6D-15, -7.2D-16, 1.3D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.079037 1 N px 4 -0.825554 1 N px - 8 0.210904 1 N py 5 -0.161359 1 N py - - Vector 7 Occ=0.000000D+00 E= 4.685509D-01 - MO Center= 7.5D-17, -8.9D-16, -3.0D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.057599 1 N pz 6 -0.809152 1 N pz - 8 0.303475 1 N py 5 -0.232183 1 N py - - Vector 8 Occ=0.000000D+00 E= 4.685509D-01 - MO Center= 2.7D-16, -1.0D-15, 3.0D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.036466 1 N py 5 -0.792983 1 N py - 9 -0.300476 1 N pz 6 0.229889 1 N pz - 7 -0.215154 1 N px 4 0.164611 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.569405D-01 - MO Center= 3.4D-15, 2.4D-15, 2.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.996945 1 N s 2 -1.272657 1 N s - 10 -0.318676 1 N dxx 13 -0.318676 1 N dyy - 15 -0.318676 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.490250D+00 - MO Center= -4.4D-17, 1.4D-16, -5.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.650403 1 N dxy 12 -0.499731 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.490250D+00 - MO Center= -1.9D-17, -4.9D-17, 1.9D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.655277 1 N dyz 12 -0.421360 1 N dxz - 11 -0.266378 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.490250D+00 - MO Center= 1.9D-16, 7.9D-17, -1.4D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.599361 1 N dxz 14 0.483052 1 N dyz - 11 0.449104 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.490250D+00 - MO Center= -5.9D-17, -7.7D-18, -1.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.912077 1 N dxx 15 -0.805828 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.490250D+00 - MO Center= -4.2D-17, -1.3D-16, 4.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.992635 1 N dyy 15 -0.586178 1 N dzz - 10 -0.406458 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 2.855099D+00 - MO Center= -3.5D-17, -6.4D-18, -1.3D-17, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.644802 1 N s 10 -1.265988 1 N dxx - 13 -1.265988 1 N dyy 15 -1.265988 1 N dzz - 2 1.206430 1 N s 1 -0.433556 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.472329D+01 - MO Center= 6.4D-18, -1.5D-18, -8.8D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.002220 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.592415D-01 - MO Center= 3.7D-16, 3.8D-16, 4.2D-16, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.554779 1 N s 2 0.531264 1 N s - 1 -0.242675 1 N s - - Vector 3 Occ=0.000000D+00 E=-3.725718D-02 - MO Center= -7.9D-16, -2.5D-16, -3.2D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.518259 1 N px 7 0.460357 1 N px - 5 0.253536 1 N py 8 0.225210 1 N py - 6 0.203829 1 N pz 9 0.181057 1 N pz - - Vector 4 Occ=0.000000D+00 E=-3.725718D-02 - MO Center= 1.4D-16, -2.1D-16, -2.9D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.548055 1 N py 8 0.486824 1 N py - 4 -0.271955 1 N px 7 -0.241571 1 N px - - Vector 5 Occ=0.000000D+00 E=-3.725718D-02 - MO Center= 1.3D-16, 5.8D-17, -2.4D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.576868 1 N pz 9 0.512418 1 N pz - 4 -0.178515 1 N px 7 -0.158570 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.972874D-01 - MO Center= -3.4D-16, 4.4D-16, 3.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.809165 1 N py 5 0.777565 1 N py - 7 0.611043 1 N px 4 -0.587180 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.972874D-01 - MO Center= 4.3D-15, 3.1D-15, 2.7D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.735154 1 N px 4 0.706443 1 N px - 8 -0.521820 1 N py 5 0.501441 1 N py - 9 -0.467656 1 N pz 6 0.449393 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.972874D-01 - MO Center= 9.7D-16, 9.1D-16, -2.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.899678 1 N pz 6 0.864542 1 N pz - 7 0.342964 1 N px 4 -0.329570 1 N px - 8 0.323117 1 N py 5 -0.310498 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.452249D-01 - MO Center= -4.7D-15, -4.2D-15, -1.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.005656 1 N s 2 -1.275027 1 N s - 10 -0.345114 1 N dxx 13 -0.345114 1 N dyy - 15 -0.345114 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.645016D+00 - MO Center= -3.6D-16, -1.4D-16, -3.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.703962 1 N dxy 14 0.251642 1 N dyz - 12 -0.179355 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.645016D+00 - MO Center= -4.5D-17, 6.9D-17, 1.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.594683 1 N dyz 12 -0.606146 1 N dxz - 11 -0.299284 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.645016D+00 - MO Center= -4.1D-16, -1.7D-16, -2.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.608689 1 N dxz 14 0.625567 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.645016D+00 - MO Center= -2.9D-17, 7.7D-19, 1.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.927097 1 N dxx 15 -0.783725 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.645016D+00 - MO Center= -2.8D-17, 3.1D-17, -1.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.989180 1 N dyy 15 -0.616856 1 N dzz - 10 -0.372324 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 2.977461D+00 - MO Center= 1.4D-17, 1.5D-17, 8.9D-18, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.607466 1 N s 10 -1.259047 1 N dxx - 13 -1.259047 1 N dyy 15 -1.259047 1 N dzz - 2 1.237542 1 N s 1 -0.434045 1 N s - + alpha - beta orbital overlaps ----------------------------- @@ -33753,33 +5256,138 @@ set dft:direct F alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 4 3 5 7 8 6 9 10 - overlap 1.000 0.999 0.849 0.850 0.956 0.775 0.754 0.837 0.999 0.978 + overlap 1.000 0.999 0.655 0.877 0.732 0.767 0.772 0.727 0.998 0.805 alpha 11 12 13 14 15 - beta 11 12 13 14 15 - overlap 0.992 0.973 0.997 0.997 1.000 + beta 13 13 14 12 15 + overlap 0.758 0.517 0.904 0.915 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7525 (Exact = 3.7500) - - - Task times cpu: 0.9s wall: 0.9s + = 3.7529 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.20E-4 2.22E-4 2.23E-4 4.46E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.00E-2 2.20E-2 2.30E-2 2.38E-2 2.38E-2 2.38E-2 2.38E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.50E-2 5.62E-2 5.70E-2 5.80E-2 5.80E-2 5.80E-2 1.16E-2 0.0 0.0 0.0 +dft:xcrho 35 42 50 1.00E-2 1.05E-2 1.10E-2 9.49E-3 9.92E-3 1.04E-2 2.07E-4 0.0 0.0 0.0 +dft:tabcd 35 42 50 1.00E-2 1.20E-2 1.50E-2 1.17E-2 1.24E-2 1.31E-2 2.62E-4 0.0 0.0 0.0 +dft:ebf 35 42 50 5.00E-3 6.00E-3 7.00E-3 6.07E-3 6.58E-3 7.02E-3 1.40E-4 0.0 0.0 0.0 +dft:excf 35 42 50 4.00E-3 5.25E-3 6.00E-3 4.93E-3 5.17E-3 5.47E-3 1.09E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.22E-4 5.23E-4 5.24E-4 4.76E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.74E-5 3.91E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 9.14E-4 9.15E-4 9.16E-4 9.16E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.22E-3 3.22E-3 3.22E-3 6.44E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.50E-2 5.62E-2 5.70E-2 5.86E-2 5.86E-2 5.86E-2 1.17E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 1.90E-3 1.96E-3 1.99E-3 2.62E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.75E-3 4.00E-3 4.87E-3 4.89E-3 4.89E-3 4.89E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.60E-2 8.85E-2 9.20E-2 9.49E-2 9.50E-2 9.50E-2 9.50E-2 0.0 0.0 0.0 +dft:total 1 1 1 9.80E-2 0.10 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F T T F 0.000000 1.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -33797,12 +5405,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PW6B95 GGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -33814,7 +5421,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -33829,7 +5436,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -33838,18 +5445,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.31000000 Hartree-Fock Exchange - 1.00000000 MPW1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -54.29651041 - + Non-variational initial energy ------------------------------ @@ -33858,313 +5459,430 @@ set dft:direct F 2-e energy = 19.991720 HOMO = -0.205286 LUMO = -0.205286 + + Time after variat. SCF: 1.0 + Time prior to 1st pass: 1.0 - Time after variat. SCF: 63.9 - Time prior to 1st pass: 63.9 + #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 + Heap Space remaining (MW): 12.94 12937892 Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5291716275 -5.45D+01 3.05D-02 1.19D-01 64.0 - 2.87D-03 4.19D-03 - d= 0,ls=0.0,diis 2 -54.5655507221 -3.64D-02 8.39D-03 2.22D-02 64.2 - 6.49D-03 1.82D-02 - d= 0,ls=0.0,diis 3 -54.5757302719 -1.02D-02 5.95D-04 2.75D-05 64.3 - 1.41D-03 2.25D-04 - d= 0,ls=0.0,diis 4 -54.5758413819 -1.11D-04 7.23D-05 4.64D-07 64.5 - 1.45D-04 2.17D-06 - d= 0,ls=0.0,diis 5 -54.5758424839 -1.10D-06 4.21D-06 3.10D-09 64.6 - 1.10D-06 1.98D-10 - d= 0,ls=0.0,diis 6 -54.5758424849 -9.39D-10 4.06D-08 5.06D-13 64.8 - 3.65D-08 4.33D-13 + d= 0,ls=0.0,diis 1 -54.4529638167 -5.45D+01 3.47D-02 1.15D-01 1.0 + 3.86D-03 1.03D-02 + d= 0,ls=0.0,diis 2 -54.4718544842 -1.89D-02 1.44D-02 5.31D-02 1.0 + 8.01D-03 2.71D-02 + d= 0,ls=0.0,diis 3 -54.4945746036 -2.27D-02 8.76D-04 1.40D-04 1.0 + 5.15D-04 2.65D-05 + d= 0,ls=0.0,diis 4 -54.4946389271 -6.43D-05 1.00D-05 3.66D-07 1.0 + 1.20D-04 2.51D-06 + d= 0,ls=0.0,diis 5 -54.4946396950 -7.68D-07 2.11D-06 1.23D-09 1.0 + 9.67D-07 5.99D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -54.575842484880 - One electron energy = -73.956974324861 - Coulomb energy = 26.142593133631 - Exchange-Corr. energy = -6.761461293650 + Total DFT energy = -54.494639695032 + One electron energy = -73.880660336847 + Coulomb energy = 26.049441894487 + Exchange-Corr. energy = -6.663421252672 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 6.999999430261 - - Total iterative time = 0.9s + Numeric. integr. density = 6.999999403333 + Total iterative time = 0.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.460397D+01 - MO Center= 4.2D-18, -5.0D-19, 7.7D-18, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.414197D+01 + MO Center= -9.7D-18, -9.5D-18, 8.6D-18, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.000116 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.527432D-01 - MO Center= 1.0D-16, 4.9D-17, -1.2D-16, r^2= 5.8D-01 + 1 0.999352 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.043219D-01 + MO Center= -1.6D-15, -1.4D-15, -1.7D-15, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.605880 1 N s 3 0.475738 1 N s - 1 -0.252932 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.822658D-01 - MO Center= 3.8D-17, -6.9D-17, 1.2D-16, r^2= 7.3D-01 + 2 0.601364 1 N s 3 0.494645 1 N s + 1 -0.254764 1 N s + + Vector 3 Occ=1.000000D+00 E=-2.836650D-01 + MO Center= 1.5D-15, 1.6D-15, 1.5D-16, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.475726 1 N pz 5 -0.450833 1 N py - 4 0.435998 1 N px 9 0.205086 1 N pz - 8 -0.194354 1 N py 7 0.187959 1 N px - - Vector 4 Occ=1.000000D+00 E=-3.822658D-01 - MO Center= 4.7D-17, -3.1D-17, 5.2D-17, r^2= 7.3D-01 + 4 0.548321 1 N px 5 0.546610 1 N py + 7 0.243864 1 N px 8 0.243104 1 N py + + Vector 4 Occ=1.000000D+00 E=-2.836650D-01 + MO Center= -2.0D-16, -2.5D-16, -2.3D-16, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.578240 1 N pz 4 -0.524033 1 N px - 9 0.249279 1 N pz 7 -0.225911 1 N px - - Vector 5 Occ=1.000000D+00 E=-3.822658D-01 - MO Center= -1.9D-16, -2.3D-16, -4.2D-17, r^2= 7.3D-01 + 5 -0.554182 1 N py 4 0.550238 1 N px + 8 -0.246472 1 N py 7 0.244717 1 N px + + Vector 5 Occ=1.000000D+00 E=-2.836650D-01 + MO Center= -3.4D-16, -3.6D-16, 1.1D-15, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.636963 1 N py 4 0.393642 1 N px - 8 0.274595 1 N py 6 0.242864 1 N pz - 7 0.169699 1 N px - - Vector 6 Occ=0.000000D+00 E= 4.467640D-01 - MO Center= 1.3D-15, -4.7D-16, 6.5D-16, r^2= 2.2D+00 + 6 0.774144 1 N pz 9 0.344299 1 N pz + + Vector 6 Occ=0.000000D+00 E= 3.890657D-01 + MO Center= -7.4D-16, -3.3D-16, 7.1D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.942809 1 N px 4 -0.720278 1 N px - 9 0.449064 1 N pz 8 -0.348092 1 N py - 6 -0.343072 1 N pz 5 0.265932 1 N py - - Vector 7 Occ=0.000000D+00 E= 4.467640D-01 - MO Center= 9.4D-17, 1.6D-17, -1.9D-16, r^2= 2.2D+00 + 7 0.761929 1 N px 9 -0.708941 1 N pz + 4 -0.587379 1 N px 6 0.546530 1 N pz + 8 0.350831 1 N py 5 -0.270460 1 N py + + Vector 7 Occ=0.000000D+00 E= 3.890657D-01 + MO Center= 1.9D-15, -7.3D-15, -1.5D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.962272 1 N pz 6 -0.735147 1 N pz - 7 -0.513359 1 N px 4 0.392191 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.467640D-01 - MO Center= 1.5D-15, 6.1D-15, 1.7D-15, r^2= 2.2D+00 + 8 1.040308 1 N py 5 -0.801985 1 N py + 7 -0.278201 1 N px 9 0.215819 1 N pz + 4 0.214468 1 N px 6 -0.166378 1 N pz + + Vector 8 Occ=0.000000D+00 E= 3.890657D-01 + MO Center= -6.3D-15, -2.5D-16, -6.9D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.033604 1 N py 5 -0.789642 1 N py - 9 0.289984 1 N pz 7 0.243494 1 N px - 6 -0.221539 1 N pz 4 -0.186022 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.390402D-01 - MO Center= -2.8D-15, -5.7D-15, -2.1D-15, r^2= 1.8D+00 + 9 0.810580 1 N pz 7 0.740462 1 N px + 6 -0.624885 1 N pz 4 -0.570830 1 N px + + Vector 9 Occ=0.000000D+00 E= 4.878276D-01 + MO Center= 5.1D-15, 7.8D-15, 7.7D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.990691 1 N s 2 -1.277380 1 N s - 10 -0.314092 1 N dxx 13 -0.314092 1 N dyy - 15 -0.314092 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.460924D+00 - MO Center= -3.3D-16, -1.5D-16, 2.6D-17, r^2= 7.0D-01 + 3 1.975667 1 N s 2 -1.289902 1 N s + 10 -0.305082 1 N dxx 13 -0.305082 1 N dyy + 15 -0.305082 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.395163D+00 + MO Center= -2.0D-17, -1.2D-18, 3.6D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.688156 1 N dxy 12 -0.212800 1 N dxz - 13 -0.180177 1 N dyy - - Vector 11 Occ=0.000000D+00 E= 1.460924D+00 - MO Center= -2.2D-17, 4.2D-17, 5.3D-17, r^2= 7.0D-01 + 15 0.995089 1 N dzz 13 -0.571004 1 N dyy + 10 -0.424084 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.395163D+00 + MO Center= 2.6D-16, -1.8D-17, 3.2D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.282806 1 N dxz 14 -0.951057 1 N dyz - 13 0.313857 1 N dyy 11 0.290716 1 N dxy - 15 -0.289087 1 N dzz - - Vector 12 Occ=0.000000D+00 E= 1.460924D+00 - MO Center= 1.1D-16, -6.9D-17, 1.7D-16, r^2= 7.0D-01 + 10 0.859268 1 N dxx 13 -0.774185 1 N dyy + 11 -0.376460 1 N dxy 14 0.342037 1 N dyz + 12 0.226723 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.395163D+00 + MO Center= 2.9D-16, -1.1D-16, 5.9D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.870108 1 N dxz 15 0.837715 1 N dzz - 13 -0.476186 1 N dyy 10 -0.361529 1 N dxx - 14 0.336368 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.460924D+00 - MO Center= -5.7D-17, -6.5D-17, 1.6D-16, r^2= 7.0D-01 + 12 1.546037 1 N dxz 11 -0.617464 1 N dxy + 14 -0.386145 1 N dyz 13 0.150314 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.395163D+00 + MO Center= 1.9D-16, 3.0D-16, 1.3D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.399555 1 N dyz 12 0.695152 1 N dxz - 15 -0.416987 1 N dzz 13 0.249111 1 N dyy - 11 0.172559 1 N dxy 10 0.167875 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.460924D+00 - MO Center= -2.6D-17, 5.7D-17, -2.3D-17, r^2= 7.0D-01 + 11 1.425049 1 N dxy 12 0.746016 1 N dxz + 14 0.632804 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.395163D+00 + MO Center= -8.4D-17, 2.4D-16, 2.2D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.915466 1 N dxx 13 -0.761722 1 N dyy - 12 0.262296 1 N dxz 11 -0.156581 1 N dxy - 15 -0.153744 1 N dzz 14 -0.151044 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.794680D+00 - MO Center= -1.4D-19, -5.0D-17, 5.3D-18, r^2= 9.4D-01 + 14 1.526718 1 N dyz 11 -0.664711 1 N dxy + 10 -0.253084 1 N dxx 13 0.218893 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.681950D+00 + MO Center= -7.1D-17, 2.3D-17, 9.1D-18, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.650833 1 N s 10 -1.267150 1 N dxx - 13 -1.267150 1 N dyy 15 -1.267150 1 N dzz - 2 1.200287 1 N s 1 -0.433010 1 N s - - + 3 1.663281 1 N s 10 -1.269358 1 N dxx + 13 -1.269358 1 N dyy 15 -1.269358 1 N dzz + 2 1.189106 1 N s 1 -0.433112 1 N s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.454120D+01 - MO Center= 6.6D-18, 5.6D-19, -6.6D-18, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.407817D+01 + MO Center= 2.3D-18, 8.4D-19, -5.3D-18, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.001879 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.306923D-01 - MO Center= 6.2D-17, 4.5D-17, 7.7D-17, r^2= 6.4D-01 + 1 1.000979 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.043242D-01 + MO Center= -3.2D-16, -2.5D-16, -3.2D-16, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.567726 1 N s 2 0.525882 1 N s - 1 -0.243370 1 N s - - Vector 3 Occ=0.000000D+00 E=-7.292099D-02 - MO Center= -5.0D-17, 4.4D-17, 6.6D-17, r^2= 1.0D+00 + 3 0.588629 1 N s 2 0.524797 1 N s + 1 -0.247057 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.007215D-01 + MO Center= -1.4D-16, 4.5D-17, 2.0D-17, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.596000 1 N px 7 0.497138 1 N px - 6 -0.202501 1 N pz 9 -0.168911 1 N pz - - Vector 4 Occ=0.000000D+00 E=-7.292099D-02 - MO Center= -7.2D-17, -8.7D-17, -1.5D-17, r^2= 1.0D+00 + 5 0.503099 1 N py 8 0.350937 1 N py + 4 -0.325710 1 N px 6 0.315795 1 N pz + 7 -0.227199 1 N px 9 0.220283 1 N pz + + Vector 4 Occ=0.000000D+00 E=-1.007215D-01 + MO Center= -4.8D-17, -3.0D-17, -3.3D-17, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.540633 1 N py 8 0.450955 1 N py - 6 0.306097 1 N pz 9 0.255322 1 N pz - - Vector 5 Occ=0.000000D+00 E=-7.292099D-02 - MO Center= 4.2D-17, -3.7D-18, -8.1D-17, r^2= 1.0D+00 + 5 0.453482 1 N py 4 0.374518 1 N px + 6 -0.336174 1 N pz 8 0.316326 1 N py + 7 0.261245 1 N px 9 -0.234498 1 N pz + + Vector 5 Occ=0.000000D+00 E=-1.007215D-01 + MO Center= 3.2D-16, -5.9D-17, 2.9D-16, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.511400 1 N pz 9 0.426571 1 N pz - 5 -0.322395 1 N py 8 -0.268918 1 N py - 4 0.175394 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.515322D-01 - MO Center= 1.9D-15, -1.6D-16, 3.8D-16, r^2= 1.8D+00 + 6 0.496168 1 N pz 4 0.461055 1 N px + 9 0.346102 1 N pz 7 0.321609 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.018867D-01 + MO Center= 6.5D-16, 7.4D-16, -1.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.002309 1 N px 4 0.943088 1 N px - 9 -0.199807 1 N pz 6 0.188002 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.515322D-01 - MO Center= 3.5D-17, 1.4D-15, 3.7D-16, r^2= 1.8D+00 + 9 0.824293 1 N pz 6 -0.731020 1 N pz + 8 -0.487731 1 N py 5 0.432542 1 N py + 7 -0.431551 1 N px 4 0.382719 1 N px + + Vector 7 Occ=0.000000D+00 E= 5.018867D-01 + MO Center= 6.9D-16, -1.2D-15, -3.2D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.987133 1 N py 5 0.928809 1 N py - 9 -0.275903 1 N pz 6 0.259602 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.515322D-01 - MO Center= -5.8D-16, -7.3D-16, 2.6D-15, r^2= 1.8D+00 + 8 0.875326 1 N py 5 -0.776277 1 N py + 7 -0.528345 1 N px 4 0.468560 1 N px + 9 0.241316 1 N pz 6 -0.214010 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.018867D-01 + MO Center= -2.5D-15, -1.0D-15, -1.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.967031 1 N pz 6 0.909895 1 N pz - 8 0.264789 1 N py 5 -0.249145 1 N py - 7 0.214317 1 N px 4 -0.201655 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.100386D-01 - MO Center= -1.4D-15, -5.1D-16, -3.3D-15, r^2= 1.8D+00 + 7 0.798869 1 N px 4 -0.708473 1 N px + 9 0.604884 1 N pz 6 -0.536438 1 N pz + 8 0.315437 1 N py 5 -0.279744 1 N py + + Vector 9 Occ=0.000000D+00 E= 5.979663D-01 + MO Center= 1.4D-15, 1.6D-15, 3.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.997399 1 N s 2 -1.281893 1 N s - 10 -0.341044 1 N dxx 13 -0.341044 1 N dyy - 15 -0.341044 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.595661D+00 - MO Center= 1.6D-16, 1.1D-16, 8.2D-17, r^2= 7.0D-01 + 3 1.986628 1 N s 2 -1.290596 1 N s + 10 -0.335336 1 N dxx 13 -0.335336 1 N dyy + 15 -0.335336 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.572171D+00 + MO Center= 2.6D-17, -1.7D-16, 2.2D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.347223 1 N dxy 12 0.731720 1 N dxz - 14 0.598963 1 N dyz 10 -0.310982 1 N dxx - 15 0.168627 1 N dzz - - Vector 11 Occ=0.000000D+00 E= 1.595661D+00 - MO Center= -2.6D-16, 1.1D-16, -1.2D-16, r^2= 7.0D-01 + 14 1.397210 1 N dyz 11 0.974417 1 N dxy + 12 -0.222679 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.572171D+00 + MO Center= 2.9D-16, -1.2D-18, -1.1D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.336642 1 N dxz 11 -0.989900 1 N dxy - 14 0.458954 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.595661D+00 - MO Center= -5.7D-17, -1.3D-17, -1.1D-16, r^2= 7.0D-01 + 10 0.912885 1 N dxx 13 -0.715438 1 N dyy + 12 0.409586 1 N dxz 14 0.245853 1 N dyz + 15 -0.197446 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.572171D+00 + MO Center= 9.6D-17, 1.0D-16, -7.2D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.382175 1 N dyz 12 -0.811992 1 N dxz - 11 -0.375292 1 N dxy 10 -0.285452 1 N dxx - 15 0.248754 1 N dzz - - Vector 13 Occ=0.000000D+00 E= 1.595661D+00 - MO Center= -5.3D-17, -1.9D-17, 2.8D-17, r^2= 7.0D-01 + 15 0.923628 1 N dzz 13 -0.539340 1 N dyy + 12 0.433548 1 N dxz 14 0.423230 1 N dyz + 10 -0.384287 1 N dxx 11 -0.222724 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.572171D+00 + MO Center= -2.4D-16, 1.4D-16, 3.6D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.875832 1 N dxx 14 0.719715 1 N dyz - 15 -0.606698 1 N dzz 13 -0.269134 1 N dyy - 11 0.236705 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.595661D+00 - MO Center= -6.3D-18, 3.9D-18, -7.5D-18, r^2= 7.0D-01 + 12 1.573025 1 N dxz 11 0.505514 1 N dxy + 13 0.281523 1 N dyy 14 -0.177199 1 N dyz + 15 -0.155627 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.572171D+00 + MO Center= -5.6D-17, 3.1D-16, -2.8D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.951394 1 N dyy 15 -0.733704 1 N dzz - 10 -0.217690 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 2.912235D+00 - MO Center= 2.2D-18, -1.1D-17, -3.3D-17, r^2= 9.1D-01 + 11 1.319832 1 N dxy 14 -0.881384 1 N dyz + 12 -0.346818 1 N dxz 13 -0.320927 1 N dyy + 15 0.274416 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.853244D+00 + MO Center= 3.8D-18, 1.1D-17, 7.7D-18, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.613219 1 N s 10 -1.260158 1 N dxx - 13 -1.260158 1 N dyy 15 -1.260158 1 N dzz - 2 1.232744 1 N s 1 -0.434144 1 N s - + 3 1.619019 1 N s 10 -1.261649 1 N dxx + 13 -1.261649 1 N dyy 15 -1.261649 1 N dzz + 2 1.224104 1 N s 1 -0.433644 1 N s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 8 7 9 10 - overlap 1.000 0.999 0.924 0.853 0.911 0.928 0.942 0.966 0.998 0.699 + beta 1 2 4 3 5 6 7 8 9 12 + overlap 1.000 0.999 0.786 0.853 0.652 0.933 0.955 0.939 0.998 0.929 alpha 11 12 13 14 15 - beta 12 14 13 13 15 - overlap 0.857 0.677 0.595 0.694 1.000 + beta 11 13 10 14 15 + overlap 0.970 0.771 0.694 0.793 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7530 (Exact = 3.7500) - - - Task times cpu: 1.0s wall: 1.0s + = 3.7529 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.23E-4 2.25E-4 2.28E-4 4.55E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.20E-2 2.30E-2 2.40E-2 2.37E-2 2.37E-2 2.37E-2 2.37E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.30E-2 5.57E-2 5.80E-2 5.87E-2 5.87E-2 5.87E-2 1.17E-2 0.0 0.0 0.0 +dft:xcrho 30 42 60 7.00E-3 9.50E-3 1.30E-2 9.13E-3 9.93E-3 1.08E-2 1.81E-4 0.0 0.0 0.0 +dft:tabcd 30 42 60 1.00E-2 1.20E-2 1.40E-2 1.18E-2 1.26E-2 1.37E-2 2.28E-4 0.0 0.0 0.0 +dft:ebf 30 42 60 7.00E-3 8.25E-3 1.00E-2 5.71E-3 6.60E-3 7.26E-3 1.21E-4 0.0 0.0 0.0 +dft:excf 30 42 60 2.00E-3 3.25E-3 6.00E-3 4.03E-3 4.39E-3 4.93E-3 8.21E-5 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.19E-4 5.21E-4 5.23E-4 4.76E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.65E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 9.06E-4 9.07E-4 9.08E-4 9.08E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.50E-3 3.00E-3 3.21E-3 3.21E-3 3.21E-3 6.42E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.40E-2 5.67E-2 5.90E-2 5.92E-2 5.92E-2 5.93E-2 1.19E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 1.00E-3 2.00E-3 1.91E-3 1.97E-3 1.99E-3 2.62E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.00E-3 5.00E-3 4.97E-3 4.99E-3 4.99E-3 4.99E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.40E-2 8.87E-2 9.30E-2 9.56E-2 9.56E-2 9.56E-2 9.56E-2 0.0 0.0 0.0 +dft:total 1 1 1 9.50E-2 1.00E-1 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F T T F 0.000000 1.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -34182,12 +5900,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PWB6K GGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -34199,7 +5916,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -34214,7 +5931,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -34223,18 +5940,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.44000000 Hartree-Fock Exchange - 1.00000000 MPWB1K (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -54.29651041 - + Non-variational initial energy ------------------------------ @@ -34243,306 +5954,430 @@ set dft:direct F 2-e energy = 19.991720 HOMO = -0.205286 LUMO = -0.205286 + + Time after variat. SCF: 1.1 + Time prior to 1st pass: 1.1 - Time after variat. SCF: 64.8 - Time prior to 1st pass: 64.8 + #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 + Heap Space remaining (MW): 12.94 12937892 Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5288231265 -5.45D+01 2.87D-02 1.18D-01 65.0 - 2.69D-03 3.02D-03 - d= 0,ls=0.0,diis 2 -54.5689463886 -4.01D-02 6.36D-03 1.43D-02 65.1 - 6.12D-03 1.57D-02 - d= 0,ls=0.0,diis 3 -54.5760569874 -7.11D-03 7.46D-04 4.85D-05 65.3 - 1.76D-03 3.44D-04 - d= 0,ls=0.0,diis 4 -54.5762289785 -1.72D-04 1.07D-04 1.36D-06 65.5 - 1.63D-04 2.17D-06 - d= 0,ls=0.0,diis 5 -54.5762306069 -1.63D-06 6.91D-06 8.63D-09 65.6 - 9.68D-07 2.49D-10 - d= 0,ls=0.0,diis 6 -54.5762306095 -2.57D-09 9.69D-08 1.30D-12 65.8 - 4.14D-08 4.72D-13 + d= 0,ls=0.0,diis 1 -54.4464385516 -5.44D+01 3.48D-02 1.16D-01 1.1 + 4.14D-03 1.17D-02 + d= 0,ls=0.0,diis 2 -54.4651685377 -1.87D-02 1.46D-02 5.40D-02 1.1 + 8.12D-03 2.73D-02 + d= 0,ls=0.0,diis 3 -54.4881861291 -2.30D-02 9.77D-04 1.83D-04 1.1 + 3.44D-04 1.91D-05 + d= 0,ls=0.0,diis 4 -54.4882596708 -7.35D-05 2.66D-05 6.75D-07 1.1 + 1.11D-04 2.55D-06 + d= 0,ls=0.0,diis 5 -54.4882604826 -8.12D-07 1.61D-06 6.21D-10 1.1 + 7.63D-07 2.73D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -54.576230609466 - One electron energy = -73.969271895441 - Coulomb energy = 26.158582782177 - Exchange-Corr. energy = -6.765541496202 + Total DFT energy = -54.488260482568 + One electron energy = -73.878984434894 + Coulomb energy = 26.047375158606 + Exchange-Corr. energy = -6.656651206280 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 6.999999435184 - - Total iterative time = 0.9s + Numeric. integr. density = 6.999999402464 + Total iterative time = 0.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.480586D+01 - MO Center= 9.7D-18, 9.4D-18, 6.9D-18, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.414213D+01 + MO Center= -3.9D-19, -7.7D-19, -5.0D-18, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.000394 1 N s - - Vector 2 Occ=1.000000D+00 E=-9.122483D-01 - MO Center= -2.6D-16, -3.0D-16, -1.4D-16, r^2= 5.7D-01 + 1 0.999328 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.043610D-01 + MO Center= -1.5D-15, -1.5D-15, -1.7D-15, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.607479 1 N s 3 0.470684 1 N s - 1 -0.252530 1 N s - - Vector 3 Occ=1.000000D+00 E=-4.198595D-01 - MO Center= -1.1D-16, 1.5D-16, -3.0D-17, r^2= 7.3D-01 + 2 0.601550 1 N s 3 0.494640 1 N s + 1 -0.254827 1 N s + + Vector 3 Occ=1.000000D+00 E=-2.840252D-01 + MO Center= -1.3D-16, -6.2D-16, 6.0D-16, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.574218 1 N py 4 0.539233 1 N px - 8 -0.246120 1 N py 7 0.231124 1 N px - - Vector 4 Occ=1.000000D+00 E=-4.198595D-01 - MO Center= 1.7D-16, 2.0D-16, -2.1D-16, r^2= 7.3D-01 + 6 0.689040 1 N pz 5 -0.367254 1 N py + 9 0.306759 1 N pz 8 -0.163501 1 N py + + Vector 4 Occ=1.000000D+00 E=-2.840252D-01 + MO Center= -1.6D-16, 2.0D-15, 9.3D-16, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.475727 1 N px 5 0.469000 1 N py - 6 -0.418513 1 N pz 7 0.203905 1 N px - 8 0.201021 1 N py 9 -0.179382 1 N pz - - Vector 5 Occ=1.000000D+00 E=-4.198595D-01 - MO Center= 8.0D-17, 1.3D-16, 2.1D-16, r^2= 7.3D-01 + 5 0.688565 1 N py 6 0.366645 1 N pz + 8 0.306548 1 N py 9 0.163230 1 N pz + + Vector 5 Occ=1.000000D+00 E=-2.840252D-01 + MO Center= 1.3D-15, -2.4D-16, -1.9D-16, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.667342 1 N pz 4 0.323021 1 N px - 9 0.286034 1 N pz 5 0.267849 1 N py - - Vector 6 Occ=0.000000D+00 E= 4.726952D-01 - MO Center= 4.5D-16, -2.0D-15, -5.1D-16, r^2= 2.2D+00 + 4 0.780063 1 N px 7 0.347282 1 N px + + Vector 6 Occ=0.000000D+00 E= 3.872580D-01 + MO Center= 1.5D-15, -1.4D-15, -5.8D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.045958 1 N py 5 -0.797751 1 N py - 9 0.265479 1 N pz 7 -0.219559 1 N px - 6 -0.202481 1 N pz 4 0.167458 1 N px - - Vector 7 Occ=0.000000D+00 E= 4.726952D-01 - MO Center= -2.9D-15, -6.1D-16, -5.1D-17, r^2= 2.2D+00 + 7 0.767659 1 N px 8 -0.729007 1 N py + 4 -0.591971 1 N px 5 0.562165 1 N py + 9 -0.292032 1 N pz 6 0.225197 1 N pz + + Vector 7 Occ=0.000000D+00 E= 3.872580D-01 + MO Center= 2.3D-16, 2.3D-15, -5.3D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.078110 1 N px 4 -0.822274 1 N px - 8 0.224348 1 N py 5 -0.171110 1 N py - - Vector 8 Occ=0.000000D+00 E= 4.726952D-01 - MO Center= -4.2D-17, 2.5D-16, -1.1D-15, r^2= 2.2D+00 + 9 1.003975 1 N pz 6 -0.774204 1 N pz + 8 -0.443330 1 N py 5 0.341869 1 N py + + Vector 8 Occ=0.000000D+00 E= 3.872580D-01 + MO Center= -8.6D-15, -7.5D-15, -3.7D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.068726 1 N pz 6 -0.815116 1 N pz - 8 -0.261445 1 N py 5 0.199404 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.636681D-01 - MO Center= 2.4D-15, 2.3D-15, 1.6D-15, r^2= 1.8D+00 + 7 0.784351 1 N px 8 0.691406 1 N py + 4 -0.604843 1 N px 5 -0.533169 1 N py + 9 0.335835 1 N pz 6 -0.258976 1 N pz + + Vector 9 Occ=0.000000D+00 E= 4.875690D-01 + MO Center= 6.6D-15, 6.6D-15, 9.3D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.997566 1 N s 2 -1.271856 1 N s - 10 -0.318663 1 N dxx 13 -0.318663 1 N dyy - 15 -0.318663 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.498886D+00 - MO Center= -5.0D-17, 6.1D-17, -8.8D-17, r^2= 7.0D-01 + 3 1.975970 1 N s 2 -1.289668 1 N s + 10 -0.305287 1 N dxx 13 -0.305287 1 N dyy + 15 -0.305287 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.395279D+00 + MO Center= 4.6D-16, 4.5D-17, 1.6D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.215762 1 N dxy 12 -1.200673 1 N dxz - 14 0.274801 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.498886D+00 - MO Center= 5.6D-17, 5.5D-17, 7.5D-17, r^2= 7.0D-01 + 15 0.940180 1 N dzz 10 -0.760107 1 N dxx + 13 -0.180073 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.395279D+00 + MO Center= 3.7D-16, 4.3D-16, 2.1D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.264190 1 N dyz 12 0.970772 1 N dxz - 11 0.671353 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.498886D+00 - MO Center= -4.1D-17, 7.0D-17, 1.2D-16, r^2= 7.0D-01 + 13 0.960814 1 N dyy 10 -0.625813 1 N dxx + 15 -0.335001 1 N dzz 12 -0.263861 1 N dxz + 11 0.227761 1 N dxy 14 0.156332 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.395279D+00 + MO Center= 3.5D-18, 1.7D-16, 1.4D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.142358 1 N dyz 11 -1.027874 1 N dxy - 12 -0.784767 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.498886D+00 - MO Center= -7.8D-18, 1.5D-16, 1.5D-17, r^2= 7.0D-01 + 11 1.469048 1 N dxy 14 -0.718742 1 N dyz + 12 0.563230 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.395279D+00 + MO Center= 6.8D-17, -1.8D-16, 1.7D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.950969 1 N dzz 13 -0.733990 1 N dyy - 10 -0.216979 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.498886D+00 - MO Center= 2.0D-17, 1.8D-16, 1.8D-17, r^2= 7.0D-01 + 14 1.089081 1 N dyz 12 -0.941987 1 N dxz + 11 0.886873 1 N dxy 13 -0.201979 1 N dyy + 10 0.167381 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.395279D+00 + MO Center= 1.9D-16, 1.9D-16, 3.2D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.973994 1 N dxx 13 -0.672434 1 N dyy - 15 -0.301560 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.851549D+00 - MO Center= 3.5D-17, 1.9D-17, 2.9D-17, r^2= 9.3D-01 + 12 1.310916 1 N dxz 14 1.126686 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.681508D+00 + MO Center= -1.1D-17, -7.6D-18, -4.8D-17, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.643961 1 N s 10 -1.266000 1 N dxx - 13 -1.266000 1 N dyy 15 -1.266000 1 N dzz - 2 1.205334 1 N s 1 -0.432824 1 N s - - + 3 1.662923 1 N s 10 -1.269309 1 N dxx + 13 -1.269309 1 N dyy 15 -1.269309 1 N dzz + 2 1.189266 1 N s 1 -0.433137 1 N s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.473871D+01 - MO Center= 5.9D-18, -1.3D-18, -5.6D-18, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.407800D+01 + MO Center= 1.0D-18, 9.5D-18, -1.9D-18, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.002328 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.608997D-01 - MO Center= 1.1D-16, 1.3D-16, 9.1D-17, r^2= 6.4D-01 + 1 1.000868 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.049051D-01 + MO Center= -4.1D-16, -4.3D-16, -4.4D-16, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.567010 1 N s 2 0.523839 1 N s - 1 -0.242162 1 N s - - Vector 3 Occ=0.000000D+00 E=-4.127207D-02 - MO Center= -6.3D-17, 3.2D-17, -5.1D-17, r^2= 1.1D+00 + 3 0.591568 1 N s 2 0.525272 1 N s + 1 -0.247606 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.023980D-01 + MO Center= -1.0D-16, -2.6D-17, -2.6D-17, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.398823 1 N px 6 0.385581 1 N pz - 7 0.367505 1 N px 9 0.355303 1 N pz - 5 -0.232558 1 N py 8 -0.214296 1 N py - - Vector 4 Occ=0.000000D+00 E=-4.127207D-02 - MO Center= 5.8D-17, -2.2D-16, -1.2D-16, r^2= 1.1D+00 + 4 0.549485 1 N px 7 0.383239 1 N px + 6 -0.362394 1 N pz 9 -0.252752 1 N pz + 5 -0.160342 1 N py + + Vector 4 Occ=0.000000D+00 E=-1.023980D-01 + MO Center= -3.1D-17, 2.1D-16, -1.1D-16, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.475508 1 N py 8 0.438168 1 N py - 6 0.361279 1 N pz 9 0.332909 1 N pz - - Vector 5 Occ=0.000000D+00 E=-4.127207D-02 - MO Center= -9.6D-17, -1.0D-16, 6.9D-17, r^2= 1.1D+00 + 5 0.637731 1 N py 8 0.444787 1 N py + 6 -0.225559 1 N pz 9 -0.157317 1 N pz + + Vector 5 Occ=0.000000D+00 E=-1.023980D-01 + MO Center= 2.4D-16, 1.0D-16, 3.2D-16, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.444489 1 N px 7 0.409585 1 N px - 6 -0.287437 1 N pz 5 0.285701 1 N py - 9 -0.264866 1 N pz 8 0.263266 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.883228D-01 - MO Center= 1.6D-15, -1.8D-15, 5.7D-16, r^2= 1.8D+00 + 6 0.526086 1 N pz 4 0.394519 1 N px + 9 0.366919 1 N pz 7 0.275158 1 N px + 5 0.162976 1 N py + + Vector 6 Occ=0.000000D+00 E= 4.969498D-01 + MO Center= 2.7D-16, -7.7D-16, 4.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.726196 1 N py 5 -0.706488 1 N py - 7 -0.662616 1 N px 4 0.644633 1 N px - 9 -0.230728 1 N pz 6 0.224466 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.883228D-01 - MO Center= 2.5D-15, 2.1D-15, -5.6D-16, r^2= 1.8D+00 + 8 0.882823 1 N py 5 -0.782890 1 N py + 9 -0.471948 1 N pz 6 0.418525 1 N pz + 7 -0.318600 1 N px 4 0.282535 1 N px + + Vector 7 Occ=0.000000D+00 E= 4.969498D-01 + MO Center= 1.8D-15, -3.1D-16, -1.8D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.761626 1 N px 4 0.740957 1 N px - 8 -0.640386 1 N py 5 0.623007 1 N py - 9 0.171718 1 N pz 6 -0.167057 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.883228D-01 - MO Center= -9.3D-17, 1.2D-15, 4.0D-15, r^2= 1.8D+00 + 7 0.743514 1 N px 9 -0.731907 1 N pz + 4 -0.659351 1 N px 6 0.649057 1 N pz + + Vector 8 Occ=0.000000D+00 E= 4.969498D-01 + MO Center= -4.1D-15, -3.4D-15, -3.6D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.967953 1 N pz 6 0.941684 1 N pz - 8 -0.286707 1 N py 5 0.278926 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.321231D-01 - MO Center= -3.8D-15, -1.3D-15, -3.9D-15, r^2= 1.8D+00 + 7 0.670296 1 N px 4 -0.594421 1 N px + 9 0.587532 1 N pz 8 0.555990 1 N py + 6 -0.521025 1 N pz 5 -0.493054 1 N py + + Vector 9 Occ=0.000000D+00 E= 5.933276D-01 + MO Center= 1.9D-15, 4.4D-15, 5.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.003247 1 N s 2 -1.277453 1 N s - 10 -0.345854 1 N dxx 13 -0.345854 1 N dyy - 15 -0.345854 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.635636D+00 - MO Center= -6.0D-18, -1.7D-17, 1.6D-16, r^2= 7.0D-01 + 3 1.987708 1 N s 2 -1.289827 1 N s + 10 -0.336458 1 N dxx 13 -0.336458 1 N dyy + 15 -0.336458 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.573418D+00 + MO Center= -3.0D-16, 5.9D-17, -2.8D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.439341 1 N dxz 11 -0.944033 1 N dxy - 14 -0.159935 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.635636D+00 - MO Center= -9.9D-17, 1.6D-16, 1.3D-17, r^2= 7.0D-01 + 13 0.867931 1 N dyy 10 -0.769443 1 N dxx + 14 0.534560 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.573418D+00 + MO Center= -6.9D-17, 2.3D-18, -2.0D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.328022 1 N dxy 12 0.943381 1 N dxz - 14 0.578141 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.635636D+00 - MO Center= 1.0D-17, -2.1D-16, -4.2D-17, r^2= 7.0D-01 + 14 1.260271 1 N dyz 11 0.622111 1 N dxy + 15 -0.504861 1 N dzz 10 0.491793 1 N dxx + 12 -0.175683 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.573418D+00 + MO Center= 1.4D-16, 6.7D-17, -3.3D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.617295 1 N dyz 11 -0.576694 1 N dxy - 12 -0.191551 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.635636D+00 - MO Center= 4.3D-17, 8.8D-18, -4.3D-17, r^2= 7.0D-01 + 12 1.251324 1 N dxz 11 0.898130 1 N dxy + 14 -0.580265 1 N dyz 15 -0.301545 1 N dzz + 13 0.217956 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.573418D+00 + MO Center= 1.8D-16, -1.3D-19, -1.4D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.980398 1 N dyy 15 -0.643928 1 N dzz - 10 -0.336470 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.635636D+00 - MO Center= -2.1D-16, 1.9D-17, -8.5D-17, r^2= 7.0D-01 + 11 1.341992 1 N dxy 12 -0.718075 1 N dxz + 15 0.457584 1 N dzz 10 -0.322774 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.573418D+00 + MO Center= 5.9D-17, 7.1D-17, 1.1D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.936836 1 N dxx 15 -0.764304 1 N dzz - 13 -0.172531 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.960925D+00 - MO Center= -1.2D-18, 2.9D-17, 6.5D-18, r^2= 9.0D-01 + 12 0.941402 1 N dxz 14 0.877103 1 N dyz + 15 0.659623 1 N dzz 13 -0.425260 1 N dyy + 10 -0.234363 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 2.848849D+00 + MO Center= -1.7D-17, -1.1D-17, -1.1D-17, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.606202 1 N s 10 -1.258844 1 N dxx - 13 -1.258844 1 N dyy 15 -1.258844 1 N dzz - 2 1.238203 1 N s 1 -0.433986 1 N s - + 3 1.616622 1 N s 10 -1.261337 1 N dxx + 13 -1.261337 1 N dyy 15 -1.261337 1 N dzz + 2 1.224710 1 N s 1 -0.433603 1 N s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 8 9 10 - overlap 1.000 0.998 0.696 0.962 0.713 0.743 0.848 0.844 0.998 0.974 + beta 1 2 4 4 3 7 6 8 9 14 + overlap 1.000 0.999 0.731 0.672 0.828 0.753 0.734 0.953 0.998 0.574 alpha 11 12 13 14 15 - beta 11 12 13 14 15 - overlap 0.843 0.860 0.841 0.834 1.000 + beta 10 12 11 14 15 + overlap 0.920 0.798 0.738 0.732 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7533 (Exact = 3.7500) - - - Task times cpu: 1.0s wall: 1.0s + = 3.7529 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.25E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.00E-2 2.20E-2 2.30E-2 2.36E-2 2.36E-2 2.36E-2 2.36E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.30E-2 5.45E-2 5.70E-2 5.83E-2 5.83E-2 5.83E-2 1.17E-2 0.0 0.0 0.0 +dft:xcrho 40 42 45 8.00E-3 1.00E-2 1.10E-2 9.27E-3 9.94E-3 1.06E-2 2.36E-4 0.0 0.0 0.0 +dft:tabcd 40 42 45 1.10E-2 1.20E-2 1.30E-2 1.14E-2 1.24E-2 1.33E-2 2.96E-4 0.0 0.0 0.0 +dft:ebf 40 42 45 6.00E-3 7.50E-3 9.00E-3 5.95E-3 6.58E-3 7.12E-3 1.58E-4 0.0 0.0 0.0 +dft:excf 40 42 45 3.00E-3 4.50E-3 5.00E-3 4.08E-3 4.38E-3 4.76E-3 1.06E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.23E-4 5.24E-4 5.27E-4 4.79E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.77E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 9.08E-4 9.10E-4 9.12E-4 9.12E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.20E-3 3.20E-3 3.20E-3 6.41E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.40E-2 5.50E-2 5.80E-2 5.89E-2 5.89E-2 5.89E-2 1.18E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 1.96E-3 2.02E-3 2.05E-3 2.69E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.75E-3 5.00E-3 4.98E-3 5.00E-3 5.00E-3 5.00E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.30E-2 8.80E-2 9.40E-2 9.53E-2 9.53E-2 9.53E-2 9.53E-2 0.0 0.0 0.0 +dft:total 1 1 1 9.30E-2 9.85E-2 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F T F F 0.000000 1.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -34555,17 +6390,25 @@ set dft:direct F Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 30 + This is a Direct SCF calculation. AO basis - number of functions: 15 number of shells: 6 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + LC-BNL 2007 Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.50 + Short-Range HF : F + Grid Information ---------------- Grid used for XC integration: medium @@ -34577,7 +6420,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -34592,7 +6435,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -34601,18 +6444,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) - 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -54.29651041 - + Non-variational initial energy ------------------------------ @@ -34621,1425 +6458,1403 @@ set dft:direct F 2-e energy = 19.991720 HOMO = -0.205286 LUMO = -0.205286 + + Time after variat. SCF: 1.2 + Time prior to 1st pass: 1.2 - Time after variat. SCF: 65.8 - Time prior to 1st pass: 65.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 + Heap Space remaining (MW): 13.07 13069819 Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.4663642713 -5.45D+01 2.53D-02 8.38D-02 66.0 - 6.02D-03 1.37D-02 - d= 0,ls=0.0,diis 2 -54.5063308388 -4.00D-02 1.04D-02 1.94D-02 66.2 - 8.11D-03 1.49D-02 - d= 0,ls=0.0,diis 3 -54.5011760511 5.15D-03 3.41D-03 3.11D-03 66.4 - 6.45D-04 3.96D-04 - d= 0,ls=0.0,diis 4 -54.5053910911 -4.22D-03 2.72D-04 1.40D-05 66.6 - 2.85D-04 4.25D-06 - d= 0,ls=0.0,diis 5 -54.5054250327 -3.39D-05 1.65D-05 1.13D-07 66.7 - 1.91D-05 7.33D-08 - Resetting Diis - d= 0,ls=0.0,diis 6 -54.5054472853 -2.23D-05 7.16D-07 7.47D-11 66.9 - 2.74D-07 1.79D-12 - d= 0,ls=0.0,diis 7 -54.5054468527 4.33D-07 2.99D-08 8.41D-14 67.1 - 1.39D-08 2.42D-14 + d= 0,ls=0.0,diis 1 -53.8241894435 -5.38D+01 2.24D-02 1.39D-01 1.2 + 2.25D-03 2.82D-02 + d= 0,ls=0.0,diis 2 -53.8629989108 -3.88D-02 3.74D-03 5.60D-03 1.2 + 6.05D-03 1.05D-02 + d= 0,ls=0.0,diis 3 -53.8666422334 -3.64D-03 1.56D-03 4.32D-04 1.2 + 1.41D-03 2.12D-04 + d= 0,ls=0.0,diis 4 -53.8669692206 -3.27D-04 2.88D-04 4.89D-06 1.2 + 8.13D-04 5.44D-05 + d= 0,ls=0.0,diis 5 -53.8669963643 -2.71D-05 4.03D-05 2.01D-07 1.2 + 2.85D-05 3.29D-08 + d= 0,ls=0.0,diis 6 -53.8669964561 -9.18D-08 1.08D-06 2.17D-10 1.2 + 4.59D-07 5.93D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -54.505446852658 - One electron energy = -73.690841706240 - Coulomb energy = 25.823641798497 - Exchange-Corr. energy = -6.638246944915 + Total DFT energy = -53.866996456147 + One electron energy = -73.803375556341 + Coulomb energy = 25.951769482031 + Exchange-Corr. energy = -6.015390381838 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 6.999999349117 - - Total iterative time = 1.3s + Numeric. integr. density = 6.999999410369 + Total iterative time = 0.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.394852D+01 - MO Center= 9.7D-18, -6.3D-18, -8.3D-18, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.420120D+01 + MO Center= -3.8D-18, -9.0D-19, -4.4D-18, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.997342 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.553479D-01 - MO Center= 6.3D-16, 7.7D-16, 8.3D-16, r^2= 6.0D-01 + 1 0.996508 1 N s + + Vector 2 Occ=1.000000D+00 E=-9.563652D-01 + MO Center= 3.0D-17, -3.5D-17, 1.3D-16, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.587427 1 N s 3 0.523692 1 N s - 1 -0.257676 1 N s - - Vector 3 Occ=1.000000D+00 E=-2.464144D-01 - MO Center= -3.7D-16, -2.7D-16, 3.5D-16, r^2= 7.6D-01 + 2 0.570835 1 N s 3 0.519241 1 N s + 1 -0.255100 1 N s + + Vector 3 Occ=1.000000D+00 E=-4.913887D-01 + MO Center= -7.7D-17, 1.6D-17, -5.4D-17, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.483186 1 N px 6 -0.437395 1 N pz - 5 0.408048 1 N py 7 0.228039 1 N px - 9 -0.206428 1 N pz 8 0.192578 1 N py - - Vector 4 Occ=1.000000D+00 E=-2.464144D-01 - MO Center= 8.7D-17, 9.2D-17, 3.2D-17, r^2= 7.6D-01 + 5 0.554591 1 N py 4 -0.451585 1 N px + 6 -0.317484 1 N pz 8 0.244854 1 N py + 7 -0.199377 1 N px + + Vector 4 Occ=1.000000D+00 E=-4.913887D-01 + MO Center= -8.3D-17, -2.7D-17, -2.9D-17, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.548981 1 N px 5 -0.525801 1 N py - 7 0.259091 1 N px 8 -0.248151 1 N py - - Vector 5 Occ=1.000000D+00 E=-2.464144D-01 - MO Center= -4.2D-16, -6.4D-16, -1.1D-15, r^2= 7.6D-01 + 4 0.614654 1 N px 5 0.483319 1 N py + 7 0.271372 1 N px 8 0.213387 1 N py + + Vector 5 Occ=1.000000D+00 E=-4.913887D-01 + MO Center= 4.3D-17, -4.3D-17, -1.4D-16, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.621717 1 N pz 5 0.385119 1 N py - 9 0.293419 1 N pz 4 0.237566 1 N px - 8 0.181757 1 N py - - Vector 6 Occ=0.000000D+00 E= 4.086602D-01 - MO Center= 4.8D-15, 4.0D-15, 9.8D-16, r^2= 2.1D+00 + 6 0.714563 1 N pz 9 0.315483 1 N pz + 5 0.266698 1 N py 4 -0.174837 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.487744D-01 + MO Center= 2.3D-16, 9.7D-17, 1.1D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.826161 1 N px 8 0.695377 1 N py - 4 -0.648137 1 N px 5 -0.545535 1 N py - 9 0.170546 1 N pz - - Vector 7 Occ=0.000000D+00 E= 4.086602D-01 - MO Center= -1.9D-15, 2.2D-15, 4.7D-17, r^2= 2.1D+00 + 7 0.820077 1 N px 4 -0.630859 1 N px + 9 0.524064 1 N pz 8 0.510251 1 N py + 6 -0.403146 1 N pz 5 -0.392520 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.487744D-01 + MO Center= 1.0D-17, -2.1D-16, 9.2D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.833767 1 N py 7 -0.706710 1 N px - 5 -0.654104 1 N py 4 0.554426 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.086602D-01 - MO Center= -3.9D-16, -4.2D-16, 3.4D-15, r^2= 2.1D+00 + 8 0.944676 1 N py 5 -0.726709 1 N py + 9 -0.489335 1 N pz 6 0.376430 1 N pz + 7 -0.275071 1 N px 4 0.211604 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.487744D-01 + MO Center= 1.8D-16, -8.0D-17, -2.6D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.079593 1 N pz 6 -0.846959 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.119039D-01 - MO Center= -2.4D-15, -5.8D-15, -4.2D-15, r^2= 1.8D+00 + 9 0.832727 1 N pz 7 -0.677742 1 N px + 6 -0.640591 1 N pz 4 0.521366 1 N px + 8 0.234000 1 N py 5 -0.180009 1 N py + + Vector 9 Occ=0.000000D+00 E= 6.571391D-01 + MO Center= -5.0D-16, 2.1D-16, 1.7D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.961676 1 N s 2 -1.302814 1 N s - 10 -0.299324 1 N dxx 13 -0.299324 1 N dyy - 15 -0.299324 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.441123D+00 - MO Center= -4.8D-16, -9.8D-17, -9.4D-17, r^2= 7.0D-01 + 3 1.993425 1 N s 2 -1.280788 1 N s + 10 -0.325611 1 N dxx 13 -0.325611 1 N dyy + 15 -0.325611 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.601479D+00 + MO Center= -3.2D-19, -4.1D-17, 3.6D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.652653 1 N dxy 15 0.253924 1 N dzz - 10 -0.242633 1 N dxx - - Vector 11 Occ=0.000000D+00 E= 1.441123D+00 - MO Center= -5.1D-17, 2.9D-16, -4.7D-16, r^2= 7.0D-01 + 15 0.898115 1 N dzz 13 -0.701628 1 N dyy + 14 0.477203 1 N dyz 11 -0.247155 1 N dxy + 10 -0.196487 1 N dxx 12 0.190235 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.601479D+00 + MO Center= 1.5D-16, 8.5D-18, -2.4D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.640995 1 N dyz 10 0.273437 1 N dxx - 15 -0.219483 1 N dzz 12 0.189099 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.441123D+00 - MO Center= 7.0D-17, 3.6D-17, 3.5D-17, r^2= 7.0D-01 + 12 1.660339 1 N dxz 13 0.248774 1 N dyy + 10 -0.237613 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.601479D+00 + MO Center= 1.7D-17, 1.2D-16, -1.0D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.853675 1 N dzz 10 -0.666250 1 N dxx - 12 0.478137 1 N dxz 11 -0.424344 1 N dxy - 14 0.419238 1 N dyz 13 -0.187426 1 N dyy - - Vector 13 Occ=0.000000D+00 E= 1.441123D+00 - MO Center= -1.9D-16, -2.4D-17, -2.6D-16, r^2= 7.0D-01 + 14 1.040725 1 N dyz 10 0.700361 1 N dxx + 11 -0.554687 1 N dxy 15 -0.438617 1 N dzz + 12 0.326208 1 N dxz 13 -0.261744 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.601479D+00 + MO Center= 3.1D-17, -7.2D-17, 5.3D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.633313 1 N dxz 14 -0.330153 1 N dyz - 11 0.260186 1 N dxy 10 0.222523 1 N dxx - 15 -0.153216 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.441123D+00 - MO Center= -7.6D-17, 8.6D-17, 2.3D-17, r^2= 7.0D-01 + 14 1.280213 1 N dyz 10 -0.560012 1 N dxx + 13 0.535784 1 N dyy 12 -0.288958 1 N dxz + 11 0.273916 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.601479D+00 + MO Center= -3.3D-16, -8.5D-17, -5.0D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.978279 1 N dyy 10 -0.610702 1 N dxx - 15 -0.367577 1 N dzz 12 0.216065 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 2.699484D+00 - MO Center= 5.3D-17, 4.8D-17, 2.6D-17, r^2= 9.5D-01 + 11 1.597730 1 N dxy 10 0.317512 1 N dxx + 13 -0.300425 1 N dyy 14 0.217621 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.930574D+00 + MO Center= 3.4D-17, 5.5D-18, 4.1D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.670940 1 N s 10 -1.270703 1 N dxx - 13 -1.270703 1 N dyy 15 -1.270703 1 N dzz - 2 1.181930 1 N s 1 -0.435244 1 N s - - + 3 1.634356 1 N s 10 -1.264255 1 N dxx + 13 -1.264255 1 N dyy 15 -1.264255 1 N dzz + 2 1.213684 1 N s 1 -0.439554 1 N s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.385533D+01 - MO Center= 1.2D-17, 6.3D-18, 8.4D-18, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.412676D+01 + MO Center= 1.2D-18, 7.0D-18, -1.6D-18, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.000381 1 N s - - Vector 2 Occ=1.000000D+00 E=-4.047865D-01 - MO Center= 4.4D-16, 4.4D-16, 3.4D-16, r^2= 6.7D-01 + 1 0.998566 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.917308D-01 + MO Center= 3.8D-17, -8.0D-18, 3.8D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.630936 1 N s 2 0.503253 1 N s - 1 -0.248106 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.142268D-02 - MO Center= -1.1D-16, 6.6D-17, 4.1D-17, r^2= 1.1D+00 + 3 0.595377 1 N s 2 0.507374 1 N s + 1 -0.247017 1 N s + + Vector 3 Occ=0.000000D+00 E= 7.998551D-02 + MO Center= -3.3D-18, -9.8D-17, -6.4D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.580093 1 N px 7 0.509030 1 N px - 5 -0.156684 1 N py - - Vector 4 Occ=0.000000D+00 E=-1.142268D-02 - MO Center= -1.5D-16, -3.1D-16, -3.5D-16, r^2= 1.1D+00 + 4 0.523762 1 N px 7 0.524789 1 N px + 5 0.211579 1 N py 8 0.211993 1 N py + + Vector 4 Occ=0.000000D+00 E= 7.998551D-02 + MO Center= -4.9D-18, -2.0D-18, 2.5D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.438836 1 N pz 9 0.385078 1 N pz - 5 0.380546 1 N py 8 0.333929 1 N py - 4 0.203079 1 N px 7 0.178202 1 N px - - Vector 5 Occ=0.000000D+00 E=-1.142268D-02 - MO Center= 5.1D-17, 1.4D-17, 5.4D-17, r^2= 1.1D+00 + 5 0.514712 1 N py 8 0.515721 1 N py + 6 -0.206883 1 N pz 9 -0.207288 1 N pz + 4 -0.160519 1 N px 7 -0.160834 1 N px + + Vector 5 Occ=0.000000D+00 E= 7.998551D-02 + MO Center= 2.0D-18, -1.7D-17, -3.6D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.457459 1 N py 6 -0.410463 1 N pz - 8 0.401419 1 N py 9 -0.360181 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.591862D-01 - MO Center= 1.7D-15, 2.0D-15, 5.7D-16, r^2= 1.8D+00 + 6 0.525635 1 N pz 9 0.526665 1 N pz + 4 -0.182762 1 N px 7 -0.183120 1 N px + 5 0.154277 1 N py 8 0.154579 1 N py + + Vector 6 Occ=0.000000D+00 E= 6.828063D-01 + MO Center= 1.0D-15, -2.1D-16, 3.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.767668 1 N py 5 0.734673 1 N py - 7 -0.632547 1 N px 4 0.605360 1 N px - 9 -0.214242 1 N pz 6 0.205034 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.591862D-01 - MO Center= 5.1D-16, -6.4D-16, 7.7D-16, r^2= 1.8D+00 + 4 0.937994 1 N px 7 -0.937376 1 N px + 6 0.279325 1 N pz 9 -0.279141 1 N pz + 5 -0.188491 1 N py 8 0.188366 1 N py + + Vector 7 Occ=0.000000D+00 E= 6.828063D-01 + MO Center= 8.6D-18, 5.7D-16, 3.5D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.695504 1 N pz 6 0.665611 1 N pz - 8 0.578198 1 N py 5 -0.553347 1 N py - 7 -0.466144 1 N px 4 0.446109 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.591862D-01 - MO Center= -6.7D-16, 3.5D-16, 7.5D-16, r^2= 1.8D+00 + 5 0.845266 1 N py 8 -0.844709 1 N py + 6 0.527967 1 N pz 9 -0.527619 1 N pz + + Vector 8 Occ=0.000000D+00 E= 6.828063D-01 + MO Center= 3.8D-17, 5.8D-17, -9.4D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.711128 1 N pz 6 0.680564 1 N pz - 7 0.646470 1 N px 4 -0.618685 1 N px - 8 -0.334219 1 N py 5 0.319854 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.455427D-01 - MO Center= -1.7D-15, -1.9D-15, -2.2D-15, r^2= 1.7D+00 + 6 0.797880 1 N pz 9 -0.797354 1 N pz + 5 -0.493335 1 N py 8 0.493010 1 N py + 4 -0.336736 1 N px 7 0.336514 1 N px + + Vector 9 Occ=0.000000D+00 E= 7.519420D-01 + MO Center= -9.9D-16, -3.6D-16, -5.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.993546 1 N s 2 -1.286192 1 N s - 10 -0.349627 1 N dxx 13 -0.349627 1 N dyy - 15 -0.349627 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.677511D+00 - MO Center= -6.4D-17, -1.4D-16, -5.5D-16, r^2= 7.0D-01 + 3 2.010427 1 N s 2 -1.272694 1 N s + 10 -0.357676 1 N dxx 13 -0.357676 1 N dyy + 15 -0.357676 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.787518D+00 + MO Center= 1.5D-17, -3.5D-17, 2.6D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.528255 1 N dyz 12 0.745163 1 N dxz - 11 0.255925 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.677511D+00 - MO Center= -1.9D-16, -9.7D-17, 4.1D-17, r^2= 7.0D-01 + 12 1.093933 1 N dxz 15 -0.730776 1 N dzz + 14 -0.432982 1 N dyz 10 0.367166 1 N dxx + 13 0.363609 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.787518D+00 + MO Center= -2.2D-16, 7.9D-17, -1.4D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.650709 1 N dxy 14 -0.322035 1 N dyz - 13 0.190903 1 N dyy 15 -0.188142 1 N dzz - 12 0.166601 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.677511D+00 - MO Center= -9.8D-17, 1.1D-17, -1.7D-17, r^2= 7.0D-01 + 13 0.905258 1 N dyy 10 -0.738775 1 N dxx + 11 -0.332604 1 N dxy 14 0.259367 1 N dyz + 12 -0.190019 1 N dxz 15 -0.166483 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.787518D+00 + MO Center= -2.4D-17, 2.3D-17, 4.8D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.227588 1 N dxz 13 0.534441 1 N dyy - 15 -0.518917 1 N dzz 11 -0.448904 1 N dxy - 14 -0.425708 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.677511D+00 - MO Center= -1.3D-16, -1.5D-16, -3.5D-16, r^2= 7.0D-01 + 12 1.220722 1 N dxz 15 0.657583 1 N dzz + 10 -0.525384 1 N dxx 14 -0.226410 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.787518D+00 + MO Center= -3.2D-17, -1.5D-16, -3.6D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.952138 1 N dxz 13 -0.669966 1 N dyy - 15 0.643027 1 N dzz 14 -0.599550 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.677511D+00 - MO Center= 8.6D-17, 9.6D-18, -1.6D-16, r^2= 7.0D-01 + 14 1.589219 1 N dyz 12 0.521453 1 N dxz + 11 -0.331011 1 N dxy 10 0.174934 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.787518D+00 + MO Center= 5.5D-17, 9.6D-17, 9.0D-18, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.995756 1 N dxx 15 -0.518048 1 N dzz - 13 -0.477708 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.955685D+00 - MO Center= 6.8D-18, 1.8D-17, -1.1D-18, r^2= 9.0D-01 + 11 1.661128 1 N dxy 14 0.410338 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 3.092519D+00 + MO Center= 2.3D-17, 8.9D-18, 2.0D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.594399 1 N s 10 -1.257646 1 N dxx - 13 -1.257646 1 N dyy 15 -1.257646 1 N dzz - 2 1.237710 1 N s 1 -0.434411 1 N s - + 3 1.586875 1 N s 2 1.249903 1 N s + 10 -1.255543 1 N dxx 13 -1.255543 1 N dyy + 15 -1.255543 1 N dzz 1 -0.439671 1 N s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 8 9 11 - overlap 1.000 0.998 0.793 0.803 0.975 0.969 0.705 0.708 0.997 0.866 + beta 1 2 4 3 5 6 8 8 9 10 + overlap 1.000 0.999 0.915 0.908 0.969 0.730 0.680 0.692 0.999 0.665 alpha 11 12 13 14 15 - beta 10 14 12 14 15 - overlap 0.863 0.651 0.702 0.579 0.999 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7536 (Exact = 3.7500) - - - Task times cpu: 1.4s wall: 1.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBE (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 67.2 - Time prior to 1st pass: 67.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.4818985761 -5.45D+01 3.44D-02 1.15D-01 67.3 - 3.51D-03 1.18D-02 - d= 0,ls=0.0,diis 2 -54.5025192887 -2.06D-02 1.41D-02 4.94D-02 67.4 - 7.24D-03 2.29D-02 - d= 0,ls=0.0,diis 3 -54.5233211862 -2.08D-02 7.57D-04 1.26D-04 67.5 - 2.45D-04 1.38D-05 - d= 0,ls=0.0,diis 4 -54.5233674495 -4.63D-05 1.15D-05 1.77D-07 67.6 - 6.70D-05 9.03D-07 - d= 0,ls=0.0,diis 5 -54.5233677224 -2.73D-07 6.79D-07 1.11D-10 67.8 - 4.10D-07 1.00D-10 - - - Total DFT energy = -54.523367722355 - One electron energy = -73.892777862265 - Coulomb energy = 26.061854233209 - Exchange-Corr. energy = -6.692444093299 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999399836 - - Total iterative time = 0.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.411540D+01 - MO Center= -1.3D-18, -3.8D-18, -3.2D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999174 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.264305D-01 - MO Center= -1.2D-15, -1.4D-15, -1.3D-15, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.598245 1 N s 3 0.485818 1 N s - 1 -0.253402 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.022921D-01 - MO Center= 1.9D-16, -3.7D-16, -2.5D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.722315 1 N px 7 0.322267 1 N px - 5 -0.273624 1 N py - - Vector 4 Occ=1.000000D+00 E=-3.022921D-01 - MO Center= 6.4D-16, 1.7D-15, 3.6D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.691256 1 N py 8 0.308409 1 N py - 4 0.294416 1 N px 6 0.210992 1 N pz - - Vector 5 Occ=1.000000D+00 E=-3.022921D-01 - MO Center= -1.0D-16, -4.5D-16, 6.9D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.743029 1 N pz 9 0.331508 1 N pz - 5 -0.237336 1 N py - - Vector 6 Occ=0.000000D+00 E= 3.819253D-01 - MO Center= -5.2D-15, 7.2D-16, -8.3D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.075373 1 N px 4 -0.829783 1 N px - 9 0.169122 1 N pz - - Vector 7 Occ=0.000000D+00 E= 3.819253D-01 - MO Center= -6.9D-16, -1.0D-14, -4.4D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.011320 1 N py 5 -0.780359 1 N py - 9 0.422094 1 N pz 6 -0.325698 1 N pz - - Vector 8 Occ=0.000000D+00 E= 3.819253D-01 - MO Center= -6.8D-17, -1.0D-16, 3.1D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.999440 1 N pz 6 -0.771191 1 N pz - 8 -0.402815 1 N py 5 0.310821 1 N py - 7 -0.210965 1 N px 4 0.162786 1 N px - - Vector 9 Occ=0.000000D+00 E= 4.755503D-01 - MO Center= 5.9D-15, 1.0D-14, 5.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.976241 1 N s 2 -1.289195 1 N s - 10 -0.305077 1 N dxx 13 -0.305077 1 N dyy - 15 -0.305077 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.365786D+00 - MO Center= -1.1D-17, 9.9D-17, 1.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.546546 1 N dyz 12 -0.620788 1 N dxz - 11 0.376761 1 N dxy 13 -0.164170 1 N dyy - - Vector 11 Occ=0.000000D+00 E= 1.365786D+00 - MO Center= 9.7D-17, -2.1D-17, 1.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.228458 1 N dxy 12 -0.992263 1 N dxz - 14 -0.705724 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.365786D+00 - MO Center= 2.1D-16, 1.5D-16, 1.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.275706 1 N dxz 11 1.136530 1 N dxy - 14 0.197588 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.365786D+00 - MO Center= 4.9D-17, -5.3D-17, 2.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.937815 1 N dyy 15 -0.718685 1 N dzz - 14 0.262160 1 N dyz 10 -0.219130 1 N dxx - 11 0.204725 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.365786D+00 - MO Center= 2.2D-16, -3.1D-17, -5.2D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.968778 1 N dxx 15 -0.687738 1 N dzz - 13 -0.281040 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.670914D+00 - MO Center= 3.4D-19, -3.8D-17, -5.9D-17, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.665200 1 N s 10 -1.269359 1 N dxx - 13 -1.269359 1 N dyy 15 -1.269359 1 N dzz - 2 1.191441 1 N s 1 -0.434343 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.405817D+01 - MO Center= -3.1D-18, -1.0D-17, -1.2D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000426 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.588077D-01 - MO Center= -6.5D-16, -7.5D-16, -5.9D-16, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.561340 1 N s 2 0.538281 1 N s - 1 -0.247600 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.478186D-01 - MO Center= 2.0D-16, -2.3D-16, -2.1D-17, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.611602 1 N px 7 0.385162 1 N px - 5 -0.333618 1 N py 8 -0.210099 1 N py - - Vector 4 Occ=0.000000D+00 E=-1.478186D-01 - MO Center= 5.2D-16, 9.7D-16, 2.5D-16, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.614005 1 N py 8 0.386675 1 N py - 4 0.312796 1 N px 7 0.196986 1 N px - - Vector 5 Occ=0.000000D+00 E=-1.478186D-01 - MO Center= -2.4D-16, -6.5D-17, 4.1D-16, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.682333 1 N pz 9 0.429706 1 N pz - 4 -0.150749 1 N px - - Vector 6 Occ=0.000000D+00 E= 4.789585D-01 - MO Center= -3.2D-15, 8.5D-16, 7.3D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.003007 1 N px 4 -0.860510 1 N px - 8 -0.269749 1 N py 5 0.231426 1 N py - 9 -0.227872 1 N pz 6 0.195498 1 N pz - - Vector 7 Occ=0.000000D+00 E= 4.789585D-01 - MO Center= -3.4D-15, -8.5D-15, -4.9D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.867083 1 N py 5 -0.743897 1 N py - 9 0.507395 1 N pz 6 -0.435310 1 N pz - 7 0.348468 1 N px 4 -0.298962 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.789585D-01 - MO Center= -1.7D-16, 1.5D-15, -2.4D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.906277 1 N pz 6 -0.777522 1 N pz - 8 -0.553277 1 N py 5 0.474673 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.673321D-01 - MO Center= 6.8D-15, 6.2D-15, 6.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.985989 1 N s 2 -1.289863 1 N s - 10 -0.329472 1 N dxx 13 -0.329472 1 N dyy - 15 -0.329472 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.516296D+00 - MO Center= 1.6D-16, -4.4D-17, 1.8D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.115913 1 N dxy 14 1.004094 1 N dyz - 12 -0.846122 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.516296D+00 - MO Center= -2.3D-16, 1.4D-16, 1.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.383370 1 N dxz 11 1.039650 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.516296D+00 - MO Center= 1.1D-16, 2.0D-16, -8.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.410779 1 N dyz 11 -0.805771 1 N dxy - 12 0.594468 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.516296D+00 - MO Center= -9.6D-17, 3.0D-16, 4.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.994912 1 N dyy 15 -0.551751 1 N dzz - 10 -0.443160 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.516296D+00 - MO Center= -1.5D-16, -1.1D-17, -6.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.889775 1 N dxx 15 -0.832377 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.817405D+00 - MO Center= -6.5D-17, -4.5D-17, -8.5D-17, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.629466 1 N s 10 -1.263236 1 N dxx - 13 -1.263236 1 N dyy 15 -1.263236 1 N dzz - 2 1.219010 1 N s 1 -0.434676 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 0.999 0.948 0.991 0.948 0.920 0.951 0.953 0.999 0.822 - - - alpha 11 12 13 14 15 - beta 12 11 13 14 15 - overlap 0.856 0.986 0.947 0.960 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7518 (Exact = 3.7500) - - - Task times cpu: 0.6s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 revPBE (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 67.8 - Time prior to 1st pass: 67.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5368782776 -5.45D+01 3.42D-02 1.12D-01 67.9 - 3.43D-03 8.32D-03 - d= 0,ls=0.0,diis 2 -54.5581708552 -2.13D-02 1.36D-02 4.73D-02 68.1 - 7.07D-03 2.24D-02 - d= 0,ls=0.0,diis 3 -54.5781604178 -2.00D-02 5.82D-04 5.79D-05 68.2 - 3.74D-04 2.48D-05 - d= 0,ls=0.0,diis 4 -54.5781905306 -3.01D-05 1.68D-05 2.90D-07 68.3 - 7.63D-05 1.38D-06 - d= 0,ls=0.0,diis 5 -54.5781909304 -4.00D-07 8.16D-07 1.29D-10 68.4 - 2.76D-07 5.92D-11 - - - Total DFT energy = -54.578190930402 - One electron energy = -73.899624527553 - Coulomb energy = 26.070940133515 - Exchange-Corr. energy = -6.749506536364 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999400974 - - Total iterative time = 0.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.412184D+01 - MO Center= -3.2D-18, -2.8D-18, -3.7D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999454 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.273256D-01 - MO Center= -1.3D-15, -1.2D-15, -1.2D-15, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.599533 1 N s 3 0.482171 1 N s - 1 -0.252945 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.005737D-01 - MO Center= 8.4D-16, -5.0D-16, 8.7D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.541494 1 N pz 4 0.533421 1 N px - 9 0.241251 1 N pz 7 0.237654 1 N px - 5 -0.178100 1 N py - - Vector 4 Occ=1.000000D+00 E=-3.005737D-01 - MO Center= 1.5D-16, 5.1D-17, -4.7D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.563927 1 N px 6 -0.465691 1 N pz - 5 0.273114 1 N py 7 0.251246 1 N px - 9 -0.207479 1 N pz - - Vector 5 Occ=1.000000D+00 E=-3.005737D-01 - MO Center= -4.4D-16, 1.1D-15, 3.6D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.709339 1 N py 6 0.315260 1 N pz - 8 0.316031 1 N py - - Vector 6 Occ=0.000000D+00 E= 3.875678D-01 - MO Center= -1.1D-15, -7.8D-15, -7.4D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.082805 1 N py 5 -0.835174 1 N py - 7 0.151267 1 N px - - Vector 7 Occ=0.000000D+00 E= 3.875678D-01 - MO Center= 1.4D-15, -1.8D-16, 4.1D-18, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.087659 1 N px 4 -0.838918 1 N px - 8 -0.150976 1 N py - - Vector 8 Occ=0.000000D+00 E= 3.875678D-01 - MO Center= 1.6D-17, 7.9D-16, -8.3D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.093272 1 N pz 6 -0.843247 1 N pz - - Vector 9 Occ=0.000000D+00 E= 4.799250D-01 - MO Center= -4.2D-16, 7.1D-15, 8.8D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.975140 1 N s 2 -1.289620 1 N s - 10 -0.303702 1 N dxx 13 -0.303702 1 N dyy - 15 -0.303702 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.364384D+00 - MO Center= -1.5D-16, 1.3D-16, 1.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.219134 1 N dxy 14 -0.997949 1 N dyz - 12 -0.718693 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.364384D+00 - MO Center= -4.7D-17, 6.8D-17, 1.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.412684 1 N dyz 11 0.811167 1 N dxy - 12 -0.587073 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.364384D+00 - MO Center= 2.3D-16, 1.1D-16, 1.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.462035 1 N dxz 11 0.924020 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.364384D+00 - MO Center= 2.8D-17, 3.9D-16, 2.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.986792 1 N dyy 15 -0.631969 1 N dzz - 10 -0.354823 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.364384D+00 - MO Center= 3.7D-16, -1.4D-18, 9.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.934319 1 N dxx 15 -0.774252 1 N dzz - 13 -0.160066 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.672445D+00 - MO Center= -8.8D-17, 6.3D-17, 2.7D-17, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.667564 1 N s 10 -1.269684 1 N dxx - 13 -1.269684 1 N dyy 15 -1.269684 1 N dzz - 2 1.190338 1 N s 1 -0.433971 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.406856D+01 - MO Center= 8.7D-18, 3.9D-19, -4.2D-20, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000907 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.580624D-01 - MO Center= -4.1D-16, -4.9D-16, -6.3D-16, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.556168 1 N s 2 0.537972 1 N s - 1 -0.246405 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.437840D-01 - MO Center= -2.5D-17, -1.1D-16, 1.5D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.559972 1 N pz 5 -0.384424 1 N py - 9 0.360606 1 N pz 8 -0.247559 1 N py - 4 0.159734 1 N px - - Vector 4 Occ=0.000000D+00 E=-1.437840D-01 - MO Center= 1.6D-16, 1.5D-16, 5.4D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.498943 1 N py 4 0.436311 1 N px - 8 0.321306 1 N py 7 0.280972 1 N px - 6 0.218068 1 N pz - - Vector 5 Occ=0.000000D+00 E=-1.437840D-01 - MO Center= -1.4D-16, -2.4D-17, -3.8D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.520560 1 N px 6 -0.354603 1 N pz - 7 0.335226 1 N px 5 -0.300232 1 N py - 9 -0.228355 1 N pz 8 -0.193341 1 N py - - Vector 6 Occ=0.000000D+00 E= 4.832348D-01 - MO Center= 7.6D-17, -2.9D-16, 1.1D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.026623 1 N py 5 -0.887120 1 N py - 7 -0.265748 1 N px 4 0.229637 1 N px - - Vector 7 Occ=0.000000D+00 E= 4.832348D-01 - MO Center= -1.4D-15, -3.3D-16, 9.0D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.880028 1 N px 4 -0.760446 1 N px - 9 -0.550813 1 N pz 6 0.475966 1 N pz - 8 0.217093 1 N py 5 -0.187593 1 N py - - Vector 8 Occ=0.000000D+00 E= 4.832348D-01 - MO Center= 4.4D-17, -1.7D-18, 3.8D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.906190 1 N pz 6 -0.783053 1 N pz - 7 0.529058 1 N px 4 -0.457167 1 N px - 8 0.154568 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.704109D-01 - MO Center= 1.5D-15, 8.4D-16, -6.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.990696 1 N s 2 -1.286181 1 N s - 10 -0.332571 1 N dxx 13 -0.332571 1 N dyy - 15 -0.332571 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.514820D+00 - MO Center= 4.0D-16, 1.3D-16, 2.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.605454 1 N dxz 11 0.617987 1 N dxy - 14 0.193614 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.514820D+00 - MO Center= -2.1D-19, -2.2D-16, -3.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.462639 1 N dyz 11 0.790559 1 N dxy - 12 -0.479995 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.514820D+00 - MO Center= -4.4D-17, -1.9D-16, 7.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.404627 1 N dxy 14 -0.907077 1 N dyz - 12 -0.431717 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.514820D+00 - MO Center= -3.5D-17, -3.4D-17, 1.9D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.997746 1 N dzz 10 -0.507817 1 N dxx - 13 -0.489929 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.514820D+00 - MO Center= -1.1D-16, -3.1D-17, 7.7D-19, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 -0.870798 1 N dyy 10 0.857310 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 2.825316D+00 - MO Center= 2.4D-17, -2.6D-18, -5.6D-18, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.625487 1 N s 10 -1.262426 1 N dxx - 13 -1.262426 1 N dyy 15 -1.262426 1 N dzz - 2 1.223030 1 N s 1 -0.434434 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 8 9 12 - overlap 1.000 0.999 0.835 0.688 0.706 0.914 0.795 0.831 0.999 0.976 - - - alpha 11 12 13 14 15 - beta 11 10 14 13 15 - overlap 0.997 0.978 0.782 0.779 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7518 (Exact = 3.7500) - - - Task times cpu: 0.6s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 RPBE (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 68.5 - Time prior to 1st pass: 68.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5536685759 -5.46D+01 3.41D-02 1.11D-01 68.6 - 3.47D-03 8.42D-03 - d= 0,ls=0.0,diis 2 -54.5748924774 -2.12D-02 1.36D-02 4.76D-02 68.7 - 7.13D-03 2.24D-02 - d= 0,ls=0.0,diis 3 -54.5949403776 -2.00D-02 6.29D-04 6.62D-05 68.8 - 2.95D-04 2.21D-05 - d= 0,ls=0.0,diis 4 -54.5949719907 -3.16D-05 3.18D-05 5.37D-07 68.9 - 7.07D-05 1.46D-06 - d= 0,ls=0.0,diis 5 -54.5949724573 -4.67D-07 9.24D-07 1.37D-10 69.1 - 1.91D-07 2.91D-11 - - - Total DFT energy = -54.594972457312 - One electron energy = -73.899152225278 - Coulomb energy = 26.070653389218 - Exchange-Corr. energy = -6.766473621252 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999399817 - - Total iterative time = 0.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.412514D+01 - MO Center= -2.3D-17, 4.2D-19, 2.0D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999558 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.279554D-01 - MO Center= -1.0D-15, -1.3D-15, -1.2D-15, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.600459 1 N s 3 0.480471 1 N s - 1 -0.252828 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.003506D-01 - MO Center= 1.4D-15, -5.4D-17, 2.4D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.753523 1 N px 7 0.336153 1 N px - 6 0.177596 1 N pz - - Vector 4 Occ=1.000000D+00 E=-3.003506D-01 - MO Center= -4.6D-16, 8.9D-16, -1.9D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.773537 1 N py 8 0.345082 1 N py - - Vector 5 Occ=1.000000D+00 E=-3.003506D-01 - MO Center= -4.0D-16, -1.3D-16, 7.6D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.758082 1 N pz 9 0.338187 1 N pz - 4 -0.182762 1 N px - - Vector 6 Occ=0.000000D+00 E= 3.872773D-01 - MO Center= -4.3D-15, -1.5D-15, -8.7D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.031790 1 N px 4 -0.796128 1 N px - 8 0.375291 1 N py 5 -0.289574 1 N py - - Vector 7 Occ=0.000000D+00 E= 3.872773D-01 - MO Center= 1.5D-15, -3.9D-15, -4.6D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.025020 1 N py 5 -0.790904 1 N py - 7 -0.374615 1 N px 4 0.289052 1 N px - - Vector 8 Occ=0.000000D+00 E= 3.872773D-01 - MO Center= -6.5D-17, 3.1D-16, -2.3D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.091224 1 N pz 6 -0.841987 1 N pz - - Vector 9 Occ=0.000000D+00 E= 4.811785D-01 - MO Center= 2.9D-15, 5.0D-15, 3.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.975409 1 N s 2 -1.289225 1 N s - 10 -0.303613 1 N dxx 13 -0.303613 1 N dyy - 15 -0.303613 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.363805D+00 - MO Center= -7.6D-17, 1.1D-16, 5.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.664709 1 N dyz 11 -0.364520 1 N dxy - 13 -0.160101 1 N dyy - - Vector 11 Occ=0.000000D+00 E= 1.363805D+00 - MO Center= -3.6D-16, -5.9D-17, -1.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.423814 1 N dxy 12 -0.901539 1 N dxz - 14 0.378847 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.363805D+00 - MO Center= 2.0D-16, 5.2D-17, 1.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.464511 1 N dxz 11 0.901999 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.363805D+00 - MO Center= 2.9D-16, 2.1D-17, -1.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.866879 1 N dxx 15 -0.859326 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.363805D+00 - MO Center= -4.6D-17, 6.0D-17, 1.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.980994 1 N dyy 15 -0.492661 1 N dzz - 10 -0.488333 1 N dxx 14 0.287809 1 N dyz - 12 0.154064 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 2.672083D+00 - MO Center= -4.7D-18, -3.5D-17, 1.6D-17, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.667735 1 N s 10 -1.269704 1 N dxx - 13 -1.269704 1 N dyy 15 -1.269704 1 N dzz - 2 1.190299 1 N s 1 -0.433824 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.407346D+01 - MO Center= 9.0D-19, 8.4D-19, -5.3D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000964 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.588198D-01 - MO Center= -4.5D-16, -5.7D-16, -5.9D-16, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.558770 1 N s 2 0.538236 1 N s - 1 -0.246680 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.447569D-01 - MO Center= -2.0D-16, 1.1D-16, -8.9D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.617201 1 N py 8 0.401059 1 N py - 4 -0.275436 1 N px 7 -0.178979 1 N px - 6 -0.164084 1 N pz - - Vector 4 Occ=0.000000D+00 E=-1.447569D-01 - MO Center= 3.4D-16, 1.1D-17, -1.9D-16, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.637774 1 N px 7 0.414428 1 N px - 5 0.256531 1 N py 8 0.166695 1 N py - - Vector 5 Occ=0.000000D+00 E=-1.447569D-01 - MO Center= 1.0D-16, 7.7D-17, 6.5D-16, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.667563 1 N pz 9 0.433785 1 N pz - 5 0.192303 1 N py - - Vector 6 Occ=0.000000D+00 E= 4.785871D-01 - MO Center= -5.1D-16, 9.8D-16, -1.0D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.929601 1 N py 5 -0.805623 1 N py - 7 -0.500990 1 N px 4 0.434175 1 N px - - Vector 7 Occ=0.000000D+00 E= 4.785871D-01 - MO Center= -3.3D-15, -1.9D-15, -6.3D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.913878 1 N px 4 -0.791997 1 N px - 8 0.508364 1 N py 5 -0.440565 1 N py - 9 0.170357 1 N pz - - Vector 8 Occ=0.000000D+00 E= 4.785871D-01 - MO Center= 1.2D-16, 3.6D-18, -8.0D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.042175 1 N pz 6 -0.903183 1 N pz - 7 -0.190956 1 N px 4 0.165489 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.641091D-01 - MO Center= 3.7D-15, 8.8D-16, 1.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.993662 1 N s 2 -1.284016 1 N s - 10 -0.335140 1 N dxx 13 -0.335140 1 N dyy - 15 -0.335140 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.516058D+00 - MO Center= 4.1D-16, -2.5D-16, 2.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.550707 1 N dxz 14 -0.738909 1 N dyz - 11 -0.154847 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.516058D+00 - MO Center= -9.6D-17, -7.8D-17, -3.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.690993 1 N dxy 12 0.274433 1 N dxz - 14 0.195801 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.516058D+00 - MO Center= -3.9D-18, 7.6D-17, 2.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.527702 1 N dyz 12 0.718123 1 N dxz - 11 -0.296496 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.516058D+00 - MO Center= 6.0D-17, 5.0D-17, -1.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 -0.877680 1 N dyy 10 0.831502 1 N dxx - 14 0.238420 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.516058D+00 - MO Center= -3.5D-17, 9.2D-19, 8.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.992124 1 N dzz 10 -0.530047 1 N dxx - 13 -0.462077 1 N dyy 14 -0.157978 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.824079D+00 - MO Center= 2.7D-17, -2.3D-17, -3.6D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.620952 1 N s 10 -1.261743 1 N dxx - 13 -1.261743 1 N dyy 15 -1.261743 1 N dzz - 2 1.225187 1 N s 1 -0.434229 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 7 6 8 9 12 - overlap 1.000 0.999 0.893 0.936 0.928 0.972 0.967 0.969 0.999 0.909 - - - alpha 11 12 13 14 15 - beta 11 10 14 13 15 - overlap 0.741 0.705 0.867 0.836 1.000 + beta 12 13 11 14 15 + overlap 0.738 0.790 0.695 0.859 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7519 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.57E-4 2.59E-4 2.62E-4 4.37E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 6 6 6 4.80E-2 5.07E-2 5.40E-2 5.21E-2 5.21E-2 5.21E-2 8.68E-3 0.0 0.0 0.0 +dft:xcrho 42 51 54 3.00E-3 4.75E-3 7.00E-3 5.31E-3 5.45E-3 5.61E-3 1.04E-4 0.0 0.0 0.0 +dft:tabcd 42 51 54 3.00E-3 4.25E-3 7.00E-3 3.74E-3 4.33E-3 4.89E-3 9.06E-5 0.0 0.0 0.0 +dft:ebf 42 51 54 1.00E-3 1.75E-3 2.00E-3 2.49E-3 2.56E-3 2.61E-3 4.83E-5 0.0 0.0 0.0 +dft:excf 42 51 54 7.00E-3 9.25E-3 1.10E-2 9.39E-3 9.80E-3 1.03E-2 1.91E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 6.95E-4 6.97E-4 7.01E-4 5.39E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.29E-5 4.52E-5 4.82E-5 8.03E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.07E-3 1.07E-3 1.07E-3 8.91E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.75E-3 3.00E-3 3.77E-3 3.77E-3 3.77E-3 6.28E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 4.80E-2 5.07E-2 5.40E-2 5.27E-2 5.27E-2 5.27E-2 8.79E-3 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 0.0 0.0 2.24E-3 2.31E-3 2.33E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 4.50E-3 5.00E-3 4.99E-3 5.01E-3 5.01E-3 5.01E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.80E-2 8.12E-2 8.50E-2 8.58E-2 8.58E-2 8.58E-2 8.58E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.20E-2 8.67E-2 9.20E-2 9.31E-2 9.31E-2 9.31E-2 9.31E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 2.12D-04s - Task times cpu: 0.7s wall: 0.7s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F T T F 0.000000 1.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.19 + Beta : 0.46 + Gamma : 0.33 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 1.3 + Time prior to 1st pass: 1.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.2954147210 -5.43D+01 2.59D-02 1.08D-01 1.3 + 2.63D-03 5.82D-03 + d= 0,ls=0.0,diis 2 -54.3296232015 -3.42D-02 6.02D-03 1.25D-02 1.3 + 6.26D-03 1.45D-02 + d= 0,ls=0.0,diis 3 -54.3360284820 -6.41D-03 1.11D-03 1.35D-04 1.3 + 1.82D-03 3.00D-04 + d= 0,ls=0.0,diis 4 -54.3362625828 -2.34D-04 1.62D-04 1.44D-06 1.3 + 4.23D-04 1.38D-05 + d= 0,ls=0.0,diis 5 -54.3362698324 -7.25D-06 1.51D-05 2.79D-08 1.3 + 5.19D-06 1.49D-09 + d= 0,ls=0.0,diis 6 -54.3362698430 -1.06D-08 2.49D-07 7.11D-12 1.3 + 1.18D-07 1.15D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.336269843042 + One electron energy = -73.862851510549 + Coulomb energy = 26.028905739148 + Exchange-Corr. energy = -6.502324071641 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999406032 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.447884D+01 + MO Center= 6.5D-19, 2.2D-18, 9.5D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999338 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.720952D-01 + MO Center= 5.9D-17, -1.3D-16, 3.4D-17, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.595391 1 N s 3 0.495623 1 N s + 1 -0.254008 1 N s + + Vector 3 Occ=1.000000D+00 E=-4.093892D-01 + MO Center= -1.3D-16, 7.4D-17, 7.3D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.647127 1 N py 4 -0.438374 1 N px + 8 0.286949 1 N py 7 -0.194384 1 N px + + Vector 4 Occ=1.000000D+00 E=-4.093892D-01 + MO Center= 2.2D-17, -2.0D-16, -6.5D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.635295 1 N pz 4 0.375897 1 N px + 9 0.281702 1 N pz 5 0.257008 1 N py + 7 0.166680 1 N px + + Vector 5 Occ=1.000000D+00 E=-4.093892D-01 + MO Center= 1.2D-16, -2.9D-17, -4.9D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.526764 1 N px 6 -0.455352 1 N pz + 5 0.355140 1 N py 7 0.233578 1 N px + 9 -0.201912 1 N pz 8 0.157476 1 N py + + Vector 6 Occ=0.000000D+00 E= 4.910564D-01 + MO Center= 5.7D-17, 1.9D-16, 3.8D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.062377 1 N py 5 -0.818284 1 N py + 9 0.274510 1 N pz 6 -0.211438 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.910564D-01 + MO Center= -6.9D-17, -3.6D-17, 7.0D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.791073 1 N pz 7 0.743528 1 N px + 6 0.609315 1 N pz 4 -0.572694 1 N px + 8 0.167692 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.910564D-01 + MO Center= 1.5D-16, -5.4D-17, 1.3D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.806948 1 N px 9 0.711055 1 N pz + 4 -0.621543 1 N px 6 -0.547682 1 N pz + 8 -0.223578 1 N py 5 0.172208 1 N py + + Vector 9 Occ=0.000000D+00 E= 5.880431D-01 + MO Center= -1.4D-16, 1.9D-18, -2.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.989582 1 N s 2 -1.280441 1 N s + 10 -0.316672 1 N dxx 13 -0.316672 1 N dyy + 15 -0.316672 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.524241D+00 + MO Center= 1.1D-17, -5.1D-17, 2.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.952993 1 N dzz 13 -0.586284 1 N dyy + 14 -0.425689 1 N dyz 10 -0.366709 1 N dxx + 12 0.210607 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.524241D+00 + MO Center= 1.2D-16, -3.3D-16, -1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.451163 1 N dyz 12 -0.631303 1 N dxz + 10 -0.380177 1 N dxx 15 0.296378 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.524241D+00 + MO Center= -9.3D-17, 1.4D-16, 1.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.574640 1 N dxy 12 -0.505109 1 N dxz + 14 -0.431669 1 N dyz 13 0.152483 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.524241D+00 + MO Center= 1.8D-16, 1.6D-17, -3.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.837967 1 N dxx 13 -0.790744 1 N dyy + 12 -0.370444 1 N dxz 14 0.364854 1 N dyz + 11 0.265069 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.524241D+00 + MO Center= -8.7D-17, -3.7D-17, -5.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.471304 1 N dxz 11 0.657132 1 N dxy + 14 0.627263 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.845753D+00 + MO Center= 4.1D-17, -3.9D-17, 4.7D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.646318 1 N s 10 -1.266518 1 N dxx + 13 -1.266518 1 N dyy 15 -1.266518 1 N dzz + 2 1.202266 1 N s 1 -0.433968 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.440756D+01 + MO Center= -1.6D-18, 7.1D-18, -1.3D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001427 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.150471D-01 + MO Center= 5.1D-17, 1.3D-17, -4.1D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.589969 1 N s 2 0.515151 1 N s + 1 -0.244420 1 N s + + Vector 3 Occ=0.000000D+00 E= 1.838174D-02 + MO Center= -9.1D-18, 1.1D-17, -7.7D-19, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.602836 1 N pz 9 0.539826 1 N pz + + Vector 4 Occ=0.000000D+00 E= 1.838174D-02 + MO Center= -2.8D-17, 8.7D-17, 2.6D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.602492 1 N py 8 0.539519 1 N py + + Vector 5 Occ=0.000000D+00 E= 1.838174D-02 + MO Center= 1.3D-16, -5.2D-17, 2.6D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.597220 1 N px 7 0.534797 1 N px + + Vector 6 Occ=0.000000D+00 E= 6.265622D-01 + MO Center= -6.2D-16, -1.3D-15, -2.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.899297 1 N py 5 0.866522 1 N py + 7 -0.436110 1 N px 4 0.420216 1 N px + 9 -0.173040 1 N pz 6 0.166734 1 N pz + + Vector 7 Occ=0.000000D+00 E= 6.265622D-01 + MO Center= 1.3D-16, -7.5D-17, 8.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.753715 1 N px 4 0.726245 1 N px + 9 -0.497957 1 N pz 6 0.479809 1 N pz + 8 0.461327 1 N py 5 -0.444514 1 N py + + Vector 8 Occ=0.000000D+00 E= 6.265622D-01 + MO Center= 1.9D-16, -2.9D-17, -3.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.866582 1 N pz 6 0.835000 1 N pz + 7 0.520184 1 N px 4 -0.501226 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.950727D-01 + MO Center= 3.8D-16, 1.4D-15, 3.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.000512 1 N s 2 -1.280243 1 N s + 10 -0.347917 1 N dxx 13 -0.347917 1 N dyy + 15 -0.347917 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.706484D+00 + MO Center= -1.6D-16, 4.3D-17, -2.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.884086 1 N dxy 10 -0.739946 1 N dxx + 13 0.672425 1 N dyy 12 -0.377787 1 N dxz + 14 0.259234 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.706484D+00 + MO Center= 6.0D-17, -1.1D-16, 5.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.826786 1 N dzz 11 0.729992 1 N dxy + 13 -0.626719 1 N dyy 14 -0.386734 1 N dyz + 12 0.291190 1 N dxz 10 -0.200067 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.706484D+00 + MO Center= -1.1D-16, 1.8D-16, 8.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.261948 1 N dyz 12 -0.915494 1 N dxz + 15 0.345802 1 N dzz 13 -0.333131 1 N dyy + 11 -0.328519 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.706484D+00 + MO Center= 2.3D-16, -2.0D-17, 1.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.203348 1 N dxy 14 0.650664 1 N dyz + 10 0.577728 1 N dxx 15 -0.411206 1 N dzz + 12 0.259634 1 N dxz 13 -0.166521 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.706484D+00 + MO Center= 9.6D-17, 1.7D-17, -7.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.366362 1 N dxz 14 0.875990 1 N dyz + 11 -0.359904 1 N dxy 10 -0.280221 1 N dxx + 15 0.152302 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.009400D+00 + MO Center= -3.8D-18, 1.4D-17, 2.6D-18, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.601339 1 N s 10 -1.258261 1 N dxx + 13 -1.258261 1 N dyy 15 -1.258261 1 N dzz + 2 1.238979 1 N s 1 -0.434540 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 3 6 8 7 9 11 + overlap 1.000 0.998 0.885 0.706 0.683 0.904 0.933 0.939 0.998 0.904 + + + alpha 11 12 13 14 15 + beta 12 10 10 14 15 + overlap 0.842 0.619 0.614 0.758 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7530 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.67E-4 2.68E-4 2.69E-4 4.49E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 6 6 6 6.90E-2 7.35E-2 7.70E-2 7.73E-2 7.73E-2 7.73E-2 1.29E-2 0.0 0.0 0.0 +dft:xcrho 48 51 54 7.00E-3 1.17E-2 1.50E-2 1.06E-2 1.19E-2 1.26E-2 2.33E-4 0.0 0.0 0.0 +dft:tabcd 48 51 54 1.30E-2 1.47E-2 1.60E-2 1.32E-2 1.52E-2 1.72E-2 3.18E-4 0.0 0.0 0.0 +dft:ebf 48 51 54 5.00E-3 7.00E-3 9.00E-3 6.62E-3 7.50E-3 8.23E-3 1.52E-4 0.0 0.0 0.0 +dft:excf 48 51 54 6.00E-3 7.50E-3 1.20E-2 7.18E-3 8.30E-3 8.92E-3 1.65E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 6.23E-4 6.27E-4 6.32E-4 4.86E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.20E-5 4.46E-5 4.79E-5 7.99E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.08E-3 1.08E-3 1.08E-3 9.02E-5 0.0 0.0 0.0 +dft:diis 6 6 6 1.00E-3 1.00E-3 1.00E-3 3.78E-3 3.78E-3 3.78E-3 6.31E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 7.00E-2 7.42E-2 7.80E-2 7.80E-2 7.80E-2 7.80E-2 1.30E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.00E-3 1.00E-3 2.25E-3 2.32E-3 2.35E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.25E-3 5.00E-3 4.95E-3 4.96E-3 4.97E-3 4.97E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.90E-2 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.10 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F T F F 0.000000 1.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-LSD Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.50 + Beta : 0.50 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 1.4 + Time prior to 1st pass: 1.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.0489273507 -5.40D+01 2.20D-02 1.04D-01 1.4 + 1.62D-03 3.93D-03 + d= 0,ls=0.0,diis 2 -54.0858788358 -3.70D-02 2.55D-03 3.92D-03 1.4 + 5.61D-03 1.04D-02 + d= 0,ls=0.0,diis 3 -54.0891301349 -3.25D-03 1.45D-03 2.45D-04 1.4 + 2.36D-03 5.36D-04 + d= 0,ls=0.0,diis 4 -54.0895478546 -4.18D-04 2.72D-04 5.33D-06 1.4 + 5.95D-04 2.40D-05 + d= 0,ls=0.0,diis 5 -54.0895631951 -1.53D-05 2.97D-05 1.38D-07 1.4 + 1.48D-05 8.26D-09 + d= 0,ls=0.0,diis 6 -54.0895632446 -4.95D-08 8.39D-07 8.20D-11 1.4 + 5.17D-07 3.39D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.089563244628 + One electron energy = -73.852077092014 + Coulomb energy = 26.016286496181 + Exchange-Corr. energy = -6.253772648795 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999409485 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.487767D+01 + MO Center= -1.2D-18, -6.8D-19, -1.1D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998970 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.007015D+00 + MO Center= -6.7D-17, 1.5D-17, 9.8D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.593869 1 N s 3 0.485315 1 N s + 1 -0.253407 1 N s + + Vector 3 Occ=1.000000D+00 E=-4.983370D-01 + MO Center= -3.3D-17, -6.1D-17, -3.4D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.619051 1 N pz 4 0.476065 1 N px + 9 0.273399 1 N pz 7 0.210250 1 N px + + Vector 4 Occ=1.000000D+00 E=-4.983370D-01 + MO Center= -3.1D-17, 7.5D-17, -1.2D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.619938 1 N px 6 -0.477310 1 N pz + 7 0.273790 1 N px 9 -0.210800 1 N pz + + Vector 5 Occ=1.000000D+00 E=-4.983370D-01 + MO Center= -1.2D-16, -8.1D-17, -9.3D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.780903 1 N py 8 0.344879 1 N py + + Vector 6 Occ=0.000000D+00 E= 5.549318D-01 + MO Center= 2.2D-16, 5.7D-17, 7.7D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.006532 1 N px 4 -0.774363 1 N px + 9 0.361601 1 N pz 6 -0.278194 1 N pz + 8 0.252207 1 N py 5 -0.194032 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.549318D-01 + MO Center= 1.4D-17, -6.0D-19, -5.5D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.037577 1 N pz 6 -0.798247 1 N pz + 7 -0.347585 1 N px 4 0.267410 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.549318D-01 + MO Center= 2.6D-17, -2.3D-17, -6.6D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.064787 1 N py 5 -0.819181 1 N py + 7 -0.271198 1 N px 4 0.208643 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.493492D-01 + MO Center= -2.3D-16, -8.6D-17, -9.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.006001 1 N s 2 -1.267803 1 N s + 10 -0.328508 1 N dxx 13 -0.328508 1 N dyy + 15 -0.328508 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.615875D+00 + MO Center= -4.4D-17, 4.3D-17, 1.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.993809 1 N dyz 13 0.698079 1 N dyy + 15 -0.597319 1 N dzz 12 -0.464728 1 N dxz + 11 -0.296407 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.615875D+00 + MO Center= -7.9D-17, -5.6D-18, 1.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.050310 1 N dxz 11 -0.770101 1 N dxy + 14 0.559310 1 N dyz 10 -0.537199 1 N dxx + 15 0.445529 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.615875D+00 + MO Center= 2.5D-17, -3.0D-17, -1.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.929187 1 N dyz 12 -0.784761 1 N dxz + 11 0.646458 1 N dxy 15 0.606271 1 N dzz + 13 -0.309463 1 N dyy 10 -0.296809 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.615875D+00 + MO Center= -4.1D-16, -7.2D-17, -5.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.308881 1 N dxy 12 0.993192 1 N dxz + 14 0.371937 1 N dyz 15 -0.226044 1 N dzz + 13 0.159860 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.615875D+00 + MO Center= -1.9D-16, -5.8D-17, 3.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.835338 1 N dyz 10 0.780249 1 N dxx + 13 -0.618838 1 N dyy 11 -0.433601 1 N dxy + 12 0.280350 1 N dxz 15 -0.161412 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.989516D+00 + MO Center= 6.3D-18, 2.0D-17, -3.0D-18, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.629381 1 N s 10 -1.263491 1 N dxx + 13 -1.263491 1 N dyy 15 -1.263491 1 N dzz + 2 1.216326 1 N s 1 -0.435623 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.479260D+01 + MO Center= -1.1D-18, 8.5D-19, -6.4D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001492 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.836474D-01 + MO Center= 2.4D-17, 7.8D-18, 3.4D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.591027 1 N s 2 0.505136 1 N s + 1 -0.241992 1 N s + + Vector 3 Occ=0.000000D+00 E= 9.147184D-02 + MO Center= -6.8D-17, -1.8D-17, 4.5D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.477128 1 N py 5 0.418720 1 N py + 7 -0.388190 1 N px 4 -0.340669 1 N px + + Vector 4 Occ=0.000000D+00 E= 9.147184D-02 + MO Center= 2.2D-17, -7.0D-17, 7.8D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.411939 1 N px 4 0.361511 1 N px + 8 0.324329 1 N py 9 -0.322051 1 N pz + 5 0.284626 1 N py 6 -0.282627 1 N pz + + Vector 5 Occ=0.000000D+00 E= 9.147184D-02 + MO Center= -3.7D-17, -5.1D-17, -3.9D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.524047 1 N pz 6 0.459896 1 N pz + 7 0.241277 1 N px 8 0.213915 1 N py + 4 0.211741 1 N px 5 0.187728 1 N py + + Vector 6 Occ=0.000000D+00 E= 7.175943D-01 + MO Center= -2.9D-17, -2.8D-16, 3.0D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.008975 1 N py 8 -0.965641 1 N py + + Vector 7 Occ=0.000000D+00 E= 7.175943D-01 + MO Center= 1.7D-15, -1.1D-16, 9.6D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.887658 1 N px 7 -0.849535 1 N px + 6 0.494264 1 N pz 9 -0.473036 1 N pz + + Vector 8 Occ=0.000000D+00 E= 7.175943D-01 + MO Center= -2.1D-16, 5.2D-17, 3.9D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.885995 1 N pz 9 -0.847943 1 N pz + 4 -0.485907 1 N px 7 0.465038 1 N px + + Vector 9 Occ=0.000000D+00 E= 7.499841D-01 + MO Center= -1.4D-15, 3.7D-16, -1.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.014085 1 N s 2 -1.269805 1 N s + 10 -0.360380 1 N dxx 13 -0.360380 1 N dyy + 15 -0.360380 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.802882D+00 + MO Center= 4.8D-16, 9.3D-17, -6.9D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.885192 1 N dxx 14 0.593201 1 N dyz + 12 0.513267 1 N dxz 13 -0.484011 1 N dyy + 15 -0.401180 1 N dzz 11 0.164670 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.802882D+00 + MO Center= -9.7D-17, 1.8D-16, -8.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.071844 1 N dxz 14 -0.884674 1 N dyz + 11 -0.869456 1 N dxy 13 -0.292047 1 N dyy + 15 0.265056 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.802882D+00 + MO Center= 5.8D-17, 1.1D-16, -1.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.197781 1 N dyz 12 0.811867 1 N dxz + 11 -0.534391 1 N dxy 13 0.408352 1 N dyy + 10 -0.377645 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.802882D+00 + MO Center= 2.2D-17, 5.6D-17, -1.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.368868 1 N dxy 12 0.859704 1 N dxz + 15 0.345746 1 N dzz 10 -0.253323 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.802882D+00 + MO Center= 7.6D-17, 7.9D-17, -1.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.805181 1 N dzz 13 -0.710738 1 N dyy + 14 0.654359 1 N dyz 12 -0.435301 1 N dxz + 11 -0.239913 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 3.133222D+00 + MO Center= 2.0D-17, 1.8D-18, 1.5D-17, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.583845 1 N s 2 1.253754 1 N s + 10 -1.254767 1 N dxx 13 -1.254767 1 N dyy + 15 -1.254767 1 N dzz 1 -0.436140 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 7 8 6 9 11 + overlap 1.000 0.998 0.903 0.826 0.777 0.915 0.930 0.903 0.998 0.616 + + + alpha 11 12 13 14 15 + beta 12 14 13 10 15 + overlap 0.796 0.756 0.802 0.893 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7538 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.63E-4 2.64E-4 2.65E-4 4.41E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.50E-2 1.75E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 6 6 6 4.30E-2 4.45E-2 4.60E-2 4.78E-2 4.78E-2 4.78E-2 7.97E-3 0.0 0.0 0.0 +dft:xcrho 42 51 60 5.00E-3 5.50E-3 7.00E-3 5.33E-3 5.46E-3 5.63E-3 9.38E-5 0.0 0.0 0.0 +dft:tabcd 42 51 60 3.00E-3 4.00E-3 5.00E-3 3.72E-3 4.24E-3 4.72E-3 7.86E-5 0.0 0.0 0.0 +dft:ebf 42 51 60 2.00E-3 3.50E-3 5.00E-3 2.46E-3 2.56E-3 2.70E-3 4.51E-5 0.0 0.0 0.0 +dft:excf 42 51 60 2.00E-3 3.50E-3 6.00E-3 4.76E-3 5.00E-3 5.27E-3 8.78E-5 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.12E-4 6.13E-4 6.13E-4 4.72E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.29E-5 4.44E-5 4.58E-5 7.63E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.07E-3 1.07E-3 1.07E-3 8.94E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 3.78E-3 3.78E-3 3.78E-3 6.30E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 4.30E-2 4.45E-2 4.60E-2 4.85E-2 4.85E-2 4.85E-2 8.08E-3 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.00E-3 4.00E-3 2.26E-3 2.34E-3 2.36E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.00E-3 5.00E-3 4.97E-3 4.98E-3 4.99E-3 4.99E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.20E-2 7.55E-2 7.90E-2 8.15E-2 8.15E-2 8.15E-2 8.15E-2 0.0 0.0 0.0 +dft:total 1 1 1 7.80E-2 8.20E-2 8.70E-2 8.89E-2 8.89E-2 8.89E-2 8.89E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F T F 0.000000 1.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + General Information ------------------- SCF calculation type: DFT @@ -36057,12 +7872,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Filatov Thiel 1997 Method X Functional 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -36074,7 +7889,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -36089,7 +7904,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -36098,17 +7913,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBEOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 111, 5656 (1999) doi:10.1063/1.479954) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -54.29651041 - + Non-variational initial energy ------------------------------ @@ -36117,258 +7927,4615 @@ set dft:direct F 2-e energy = 19.991720 HOMO = -0.205286 LUMO = -0.205286 + + Time after variat. SCF: 1.5 + Time prior to 1st pass: 1.5 - Time after variat. SCF: 69.1 - Time prior to 1st pass: 69.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 + Heap Space remaining (MW): 13.07 13069819 Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.4951651797 -5.45D+01 3.58D-02 1.25D-01 69.2 - 2.83D-03 1.05D-02 - d= 0,ls=0.0,diis 2 -54.5160957453 -2.09D-02 1.50D-02 5.54D-02 69.3 - 7.53D-03 2.59D-02 - d= 0,ls=0.0,diis 3 -54.5394240103 -2.33D-02 8.63D-04 1.61D-04 69.4 - 2.99D-04 1.97D-05 - d= 0,ls=0.0,diis 4 -54.5394839294 -5.99D-05 1.56D-05 2.80D-07 69.5 - 7.58D-05 1.26D-06 - d= 0,ls=0.0,diis 5 -54.5394843086 -3.79D-07 1.36D-06 4.83D-10 69.7 - 5.12D-07 2.28D-10 + d= 0,ls=0.0,diis 1 -54.3465301576 -5.43D+01 3.28D-02 1.03D-01 1.5 + 2.51D-03 5.11D-03 + d= 0,ls=0.0,diis 2 -54.3658441545 -1.93D-02 1.29D-02 4.35D-02 1.5 + 7.42D-03 2.36D-02 + d= 0,ls=0.0,diis 3 -54.3847306923 -1.89D-02 8.06D-04 8.83D-05 1.5 + 7.79D-04 7.75D-05 + d= 0,ls=0.0,diis 4 -54.3848011450 -7.05D-05 1.12D-05 4.20D-07 1.5 + 1.65D-04 4.84D-06 + d= 0,ls=0.0,diis 5 -54.3848025647 -1.42D-06 2.29D-06 1.24D-09 1.5 + 8.80D-07 6.42D-10 + d= 0,ls=0.0,diis 6 -54.3848025653 -5.46D-10 1.72D-08 2.01D-14 1.5 + 3.22D-08 9.38D-14 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -54.539484308631 - One electron energy = -73.904433915278 - Coulomb energy = 26.076596171274 - Exchange-Corr. energy = -6.711646564626 + Total DFT energy = -54.384802565267 + One electron energy = -73.848422280006 + Coulomb energy = 26.011376316773 + Exchange-Corr. energy = -6.547756602034 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 6.999999412666 - - Total iterative time = 0.5s + Numeric. integr. density = 6.999999391927 + Total iterative time = 0.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.412313D+01 - MO Center= 1.3D-17, -7.1D-18, -1.9D-17, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.408915D+01 + MO Center= -1.1D-18, -6.0D-18, -5.3D-18, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.999112 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.145771D-01 - MO Center= -8.9D-16, -7.7D-16, -5.7D-16, r^2= 5.8D-01 + 1 0.999345 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.996184D-01 + MO Center= 1.6D-16, 5.1D-16, 5.4D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.602864 1 N s 3 0.488658 1 N s - 1 -0.254726 1 N s - - Vector 3 Occ=1.000000D+00 E=-2.928722D-01 - MO Center= 6.8D-16, 3.9D-17, -3.1D-16, r^2= 7.4D-01 + 2 0.600177 1 N s 3 0.487508 1 N s + 1 -0.253824 1 N s + + Vector 3 Occ=1.000000D+00 E=-2.744123D-01 + MO Center= 2.5D-16, 5.8D-17, 4.6D-17, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.758524 1 N px 7 0.333719 1 N px - - Vector 4 Occ=1.000000D+00 E=-2.928722D-01 - MO Center= -2.4D-17, -3.0D-16, 4.3D-16, r^2= 7.4D-01 + 4 0.713742 1 N px 7 0.321326 1 N px + 5 -0.302458 1 N py + + Vector 4 Occ=1.000000D+00 E=-2.744123D-01 + MO Center= -8.2D-17, -2.7D-16, -3.8D-16, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.753984 1 N pz 9 0.331722 1 N pz - 4 0.155813 1 N px - - Vector 5 Occ=1.000000D+00 E=-2.928722D-01 - MO Center= -2.5D-16, 7.3D-16, 1.6D-16, r^2= 7.4D-01 + 6 0.697189 1 N pz 9 0.313874 1 N pz + 5 0.287825 1 N py 4 0.193129 1 N px + + Vector 5 Occ=1.000000D+00 E=-2.744123D-01 + MO Center= 4.5D-17, -9.6D-17, 7.5D-17, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.755880 1 N py 8 0.332556 1 N py - 6 0.168172 1 N pz - - Vector 6 Occ=0.000000D+00 E= 3.840144D-01 - MO Center= -1.1D-15, 2.0D-17, 1.4D-16, r^2= 2.1D+00 + 5 0.657184 1 N py 6 -0.338873 1 N pz + 8 0.295864 1 N py 4 0.243904 1 N px + 9 -0.152560 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.059190D-01 + MO Center= -1.9D-16, -2.6D-17, 8.8D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.091068 1 N px 4 -0.838468 1 N px - - Vector 7 Occ=0.000000D+00 E= 3.840144D-01 - MO Center= 1.6D-16, -3.8D-15, 1.3D-15, r^2= 2.1D+00 + 7 1.038794 1 N px 4 -0.803675 1 N px + 9 -0.353433 1 N pz 6 0.273438 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.059190D-01 + MO Center= 1.2D-15, 1.1D-15, 3.7D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.041674 1 N py 5 -0.800510 1 N py - 9 -0.347167 1 N pz 6 0.266792 1 N pz - - Vector 8 Occ=0.000000D+00 E= 3.840144D-01 - MO Center= -6.5D-16, -1.8D-15, -5.4D-15, r^2= 2.1D+00 + 9 0.996062 1 N pz 6 -0.770615 1 N pz + 7 0.339431 1 N px 8 0.310897 1 N py + 4 -0.262605 1 N px 5 -0.240529 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.059190D-01 + MO Center= -2.1D-16, 2.0D-15, -5.7D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.034396 1 N pz 6 -0.794917 1 N pz - 8 0.350702 1 N py 5 -0.269509 1 N py - - Vector 9 Occ=0.000000D+00 E= 4.822459D-01 - MO Center= 1.7D-15, 5.5D-15, 4.2D-15, r^2= 1.8D+00 + 8 1.052307 1 N py 5 -0.814130 1 N py + 9 -0.294883 1 N pz 6 0.228139 1 N pz + + Vector 9 Occ=0.000000D+00 E= 5.002483D-01 + MO Center= -8.6D-16, -3.1D-15, -3.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.977191 1 N s 2 -1.288274 1 N s - 10 -0.305445 1 N dxx 13 -0.305445 1 N dyy - 15 -0.305445 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.383572D+00 - MO Center= 1.1D-16, 9.1D-17, 5.6D-17, r^2= 7.0D-01 + 3 1.975647 1 N s 2 -1.289553 1 N s + 10 -0.304525 1 N dxx 13 -0.304525 1 N dyy + 15 -0.304525 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.395400D+00 + MO Center= -2.0D-16, -2.4D-16, 6.3D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.488767 1 N dxy 14 0.828735 1 N dyz - 12 -0.285018 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.383572D+00 - MO Center= -1.6D-16, -2.4D-17, 1.9D-16, r^2= 7.0D-01 + 15 0.996750 1 N dzz 13 -0.532242 1 N dyy + 10 -0.464508 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.395400D+00 + MO Center= 3.7D-17, 3.3D-17, -5.6D-18, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.439789 1 N dyz 11 -0.682649 1 N dxy - 12 0.664442 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.383572D+00 - MO Center= 8.7D-17, -2.9D-17, 3.4D-17, r^2= 7.0D-01 + 10 0.854625 1 N dxx 13 -0.818657 1 N dyy + 14 0.333827 1 N dyz 12 0.258664 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.395400D+00 + MO Center= -1.3D-16, -1.7D-16, -3.2D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.550031 1 N dxz 11 0.557680 1 N dxy - 14 -0.468179 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.383572D+00 - MO Center= 7.7D-17, -3.1D-17, -2.6D-16, r^2= 7.0D-01 + 14 1.379084 1 N dyz 11 0.851389 1 N dxy + 12 -0.543709 1 N dxz 10 -0.159934 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.395400D+00 + MO Center= 2.6D-17, -9.9D-17, -1.7D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.964944 1 N dzz 13 -0.662190 1 N dyy - 10 -0.302754 1 N dxx 12 -0.266483 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.383572D+00 - MO Center= 1.4D-16, -4.0D-17, -4.4D-17, r^2= 7.0D-01 + 11 1.485084 1 N dxy 14 -0.888523 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.395400D+00 + MO Center= 4.1D-17, -2.0D-17, -3.4D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.947222 1 N dxx 13 -0.739841 1 N dyy - 15 -0.207381 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.676950D+00 - MO Center= -3.8D-17, -1.7D-17, 2.1D-17, r^2= 9.5D-01 + 12 1.620938 1 N dxz 14 0.437106 1 N dyz + 11 0.226377 1 N dxy 13 0.192751 1 N dyy + 10 -0.164921 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 2.695544D+00 + MO Center= -1.0D-17, -1.2D-17, 3.5D-17, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.663241 1 N s 10 -1.269274 1 N dxx - 13 -1.269274 1 N dyy 15 -1.269274 1 N dzz - 2 1.190107 1 N s 1 -0.433746 1 N s - - + 3 1.665409 1 N s 10 -1.269493 1 N dxx + 13 -1.269493 1 N dyy 15 -1.269493 1 N dzz + 2 1.190083 1 N s 1 -0.433695 1 N s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.406686D+01 - MO Center= 2.3D-19, 2.9D-18, 5.3D-19, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.403448D+01 + MO Center= 1.1D-17, -1.0D-17, 4.1D-18, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.000485 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.600715D-01 - MO Center= -3.2D-16, -3.8D-16, -4.4D-16, r^2= 6.4D-01 + 1 1.001415 1 N s + + Vector 2 Occ=1.000000D+00 E=-4.952018D-01 + MO Center= 5.3D-16, 4.7D-16, 4.2D-16, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.573365 1 N s 2 0.524903 1 N s - 1 -0.246038 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.518318D-01 - MO Center= 4.4D-16, -5.0D-17, -7.0D-17, r^2= 9.2D-01 + 3 0.577706 1 N s 2 0.519126 1 N s + 1 -0.244222 1 N s + + Vector 3 Occ=0.000000D+00 E=-8.533858D-02 + MO Center= -7.2D-16, -3.8D-17, 6.9D-17, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.688979 1 N px 7 0.456149 1 N px - - Vector 4 Occ=0.000000D+00 E=-1.518318D-01 - MO Center= -9.7D-17, 2.9D-17, 5.3D-16, r^2= 9.2D-01 + 4 0.655145 1 N px 7 0.476607 1 N px + + Vector 4 Occ=0.000000D+00 E=-8.533858D-02 + MO Center= 1.9D-16, -9.3D-17, -5.7D-16, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.682953 1 N pz 9 0.452159 1 N pz - - Vector 5 Occ=0.000000D+00 E=-1.518318D-01 - MO Center= -9.5D-17, 3.3D-16, -1.5D-16, r^2= 9.2D-01 + 6 0.619632 1 N pz 9 0.450772 1 N pz + 5 0.242412 1 N py 8 0.176351 1 N py + + Vector 5 Occ=0.000000D+00 E=-8.533858D-02 + MO Center= 1.1D-16, -1.6D-17, 6.2D-17, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.682236 1 N py 8 0.451685 1 N py - - Vector 6 Occ=0.000000D+00 E= 4.730893D-01 - MO Center= -1.2D-15, 7.4D-17, 4.3D-17, r^2= 2.0D+00 + 5 0.608691 1 N py 8 0.442813 1 N py + 6 -0.245301 1 N pz 9 -0.178453 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.275358D-01 + MO Center= 4.0D-15, 2.6D-16, 2.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.054037 1 N px 4 -0.919007 1 N px - - Vector 7 Occ=0.000000D+00 E= 4.730893D-01 - MO Center= -7.0D-17, -1.9D-15, 7.8D-16, r^2= 2.0D+00 + 7 0.922553 1 N px 4 -0.829519 1 N px + 9 0.486786 1 N pz 6 -0.437697 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.275358D-01 + MO Center= -4.0D-16, -2.2D-16, 7.8D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.974903 1 N py 5 -0.850010 1 N py - 9 -0.406376 1 N pz 6 0.354316 1 N pz - - Vector 8 Occ=0.000000D+00 E= 4.730893D-01 - MO Center= -2.9D-16, -1.7D-15, -4.1D-15, r^2= 2.0D+00 + 9 0.899705 1 N pz 6 -0.808975 1 N pz + 7 -0.456721 1 N px 4 0.410663 1 N px + 8 -0.271561 1 N py 5 0.244176 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.275358D-01 + MO Center= -1.8D-16, 1.0D-15, 2.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.974964 1 N pz 6 -0.850063 1 N pz - 8 0.403198 1 N py 5 -0.351545 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.589114D-01 - MO Center= 1.6D-15, 3.5D-15, 3.3D-15, r^2= 1.7D+00 + 8 1.007135 1 N py 5 -0.905571 1 N py + 9 0.213023 1 N pz 6 -0.191541 1 N pz + 7 -0.179193 1 N px 4 0.161122 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.124093D-01 + MO Center= -3.3D-15, -9.7D-16, -3.1D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.985339 1 N s 2 -1.291205 1 N s - 10 -0.332481 1 N dxx 13 -0.332481 1 N dyy - 15 -0.332481 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.508557D+00 - MO Center= 3.4D-17, 2.7D-16, 2.7D-17, r^2= 7.0D-01 + 3 1.994957 1 N s 2 -1.284190 1 N s + 10 -0.341414 1 N dxx 13 -0.341414 1 N dyy + 15 -0.341414 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.572403D+00 + MO Center= -2.9D-16, 6.8D-17, -3.2D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.581931 1 N dyz 11 -0.502104 1 N dxy - 12 0.482973 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.508557D+00 - MO Center= 2.2D-16, 3.8D-16, 7.6D-17, r^2= 7.0D-01 + 13 0.835435 1 N dyy 14 0.689025 1 N dyz + 12 -0.624180 1 N dxz 10 -0.479206 1 N dxx + 15 -0.356229 1 N dzz 11 -0.163297 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.572403D+00 + MO Center= 2.0D-16, 1.2D-16, 6.0D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.631373 1 N dxy 14 0.434290 1 N dyz - 12 0.306029 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.508557D+00 - MO Center= -1.7D-16, 4.6D-17, 8.6D-17, r^2= 7.0D-01 + 11 1.671479 1 N dxy 14 0.398442 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.572403D+00 + MO Center= 1.3D-16, 9.0D-17, -2.2D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.630748 1 N dxz 14 -0.541678 1 N dyz - 11 -0.165883 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.508557D+00 - MO Center= -5.4D-18, 9.0D-17, 2.7D-18, r^2= 7.0D-01 + 14 1.236763 1 N dyz 10 0.624887 1 N dxx + 12 -0.470456 1 N dxz 13 -0.427115 1 N dyy + 15 -0.197772 1 N dzz 11 -0.158233 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.572403D+00 + MO Center= 3.1D-17, -1.3D-17, -1.6D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.987376 1 N dxx 13 -0.599494 1 N dyy - 15 -0.387882 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.508557D+00 - MO Center= -7.9D-18, 3.7D-17, 2.1D-16, r^2= 7.0D-01 + 15 0.895488 1 N dzz 14 0.629497 1 N dyz + 10 -0.607340 1 N dxx 11 -0.297260 1 N dxy + 13 -0.288148 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.572403D+00 + MO Center= 5.9D-17, 1.1D-16, -9.9D-18, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.913869 1 N dzz 13 -0.787390 1 N dyy - 11 0.198660 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 2.812419D+00 - MO Center= -4.1D-17, -6.9D-18, -3.6D-17, r^2= 9.2D-01 + 12 1.538814 1 N dxz 14 0.663807 1 N dyz + 11 -0.257079 1 N dxy 13 0.190323 1 N dyy + 15 -0.159686 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.887489D+00 + MO Center= 6.0D-17, -5.3D-18, 3.8D-17, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.626067 1 N s 10 -1.262448 1 N dxx - 13 -1.262448 1 N dyy 15 -1.262448 1 N dzz - 2 1.223416 1 N s 1 -0.435327 1 N s + 3 1.612695 1 N s 10 -1.260056 1 N dxx + 13 -1.260056 1 N dyy 15 -1.260056 1 N dzz + 2 1.233222 1 N s 1 -0.434537 1 N s + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 6 8 9 13 + overlap 1.000 0.999 0.825 0.945 0.870 0.685 0.707 0.878 0.998 0.868 + + + alpha 11 12 13 14 15 + beta 10 11 11 14 15 + overlap 0.705 0.652 0.708 0.940 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7530 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.68E-4 2.71E-4 2.73E-4 4.56E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 6 6 6 6.40E-2 6.95E-2 7.30E-2 7.65E-2 7.65E-2 7.65E-2 1.28E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 1.00E-2 1.20E-2 1.50E-2 1.16E-2 1.18E-2 1.22E-2 2.04E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.30E-2 1.52E-2 1.90E-2 1.45E-2 1.49E-2 1.57E-2 2.62E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 2.00E-3 5.25E-3 9.00E-3 7.05E-3 7.34E-3 7.85E-3 1.31E-4 0.0 0.0 0.0 +dft:excf 36 51 60 1.60E-2 1.77E-2 1.90E-2 1.80E-2 1.85E-2 1.96E-2 3.27E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.18E-4 6.19E-4 6.21E-4 4.77E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.46E-5 4.60E-5 4.82E-5 8.03E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.00E-3 3.00E-3 1.09E-3 1.09E-3 1.09E-3 9.11E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 6.00E-3 3.81E-3 3.82E-3 3.82E-3 6.36E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 6.50E-2 7.05E-2 7.40E-2 7.72E-2 7.72E-2 7.72E-2 1.29E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.25E-3 3.00E-3 2.27E-3 2.33E-3 2.36E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.00E-3 5.00E-3 4.88E-3 4.90E-3 4.91E-3 4.91E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.50E-2 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.10 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F T T F 0.000000 1.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Gill 1996 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 1.6 + Time prior to 1st pass: 1.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.3487637780 -5.43D+01 3.39D-02 1.13D-01 1.6 + 2.61D-03 6.25D-03 + d= 0,ls=0.0,diis 2 -54.3689032326 -2.01D-02 1.35D-02 4.72D-02 1.6 + 7.58D-03 2.52D-02 + d= 0,ls=0.0,diis 3 -54.3893260215 -2.04D-02 7.77D-04 9.45D-05 1.6 + 1.01D-03 8.74D-05 + d= 0,ls=0.0,diis 4 -54.3894072505 -8.12D-05 5.53D-05 1.65D-07 1.6 + 2.18D-04 4.39D-06 + d= 0,ls=0.0,diis 5 -54.3894090730 -1.82D-06 1.11D-06 1.00D-09 1.6 + 2.51D-06 2.23D-09 + d= 0,ls=0.0,diis 6 -54.3894090736 -6.51D-10 2.78D-07 1.82D-11 1.6 + 5.68D-08 4.94D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.389409073601 + One electron energy = -73.871749682847 + Coulomb energy = 26.038430313490 + Exchange-Corr. energy = -6.556089704244 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999405674 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.410486D+01 + MO Center= -7.0D-18, -4.1D-18, 1.1D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998989 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.022146D-01 + MO Center= -7.9D-16, -9.4D-16, -1.0D-15, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.598293 1 N s 3 0.494359 1 N s + 1 -0.254561 1 N s + + Vector 3 Occ=1.000000D+00 E=-2.818739D-01 + MO Center= -1.2D-16, -1.1D-16, -2.1D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.558095 1 N pz 5 -0.395010 1 N py + 4 -0.378683 1 N px 9 0.247508 1 N pz + 8 -0.175182 1 N py 7 -0.167941 1 N px + + Vector 4 Occ=1.000000D+00 E=-2.818739D-01 + MO Center= 1.1D-15, 2.5D-16, 9.4D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.569472 1 N px 6 0.507351 1 N pz + 7 0.252553 1 N px 9 0.225003 1 N pz + 5 0.170884 1 N py + + Vector 5 Occ=1.000000D+00 E=-2.818739D-01 + MO Center= -3.9D-16, 4.0D-16, -1.1D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.652434 1 N py 4 -0.378425 1 N px + 8 0.289346 1 N py 6 0.205009 1 N pz + 7 -0.167826 1 N px + + Vector 6 Occ=0.000000D+00 E= 3.972942D-01 + MO Center= -8.1D-15, -1.6D-15, -2.4D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.035451 1 N px 4 -0.797579 1 N px + 9 0.307483 1 N pz 6 -0.236845 1 N pz + 8 0.200053 1 N py 5 -0.154095 1 N py + + Vector 7 Occ=0.000000D+00 E= 3.972942D-01 + MO Center= 7.6D-17, -9.0D-16, 5.0D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.975080 1 N py 5 -0.751077 1 N py + 9 -0.504435 1 N pz 6 0.388553 1 N pz + + Vector 8 Occ=0.000000D+00 E= 3.972942D-01 + MO Center= 1.1D-15, -1.4D-15, -2.8D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.926134 1 N pz 6 -0.713376 1 N pz + 8 0.464676 1 N py 7 -0.364798 1 N px + 5 -0.357927 1 N py 4 0.280994 1 N px + + Vector 9 Occ=0.000000D+00 E= 4.913975D-01 + MO Center= 6.8D-15, 3.9D-15, 4.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.973874 1 N s 2 -1.291442 1 N s + 10 -0.304112 1 N dxx 13 -0.304112 1 N dyy + 15 -0.304112 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.393759D+00 + MO Center= 2.7D-16, 2.0D-16, -7.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.123005 1 N dxz 10 0.601076 1 N dxx + 11 0.601010 1 N dxy 15 -0.459635 1 N dzz + 14 0.438775 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.393759D+00 + MO Center= 2.0D-16, 9.1D-17, 3.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.883380 1 N dxz 15 0.789015 1 N dzz + 14 0.520755 1 N dyz 13 -0.418632 1 N dyy + 10 -0.370383 1 N dxx 11 -0.280166 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.393759D+00 + MO Center= 1.1D-16, -2.1D-16, 1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.302003 1 N dxy 14 0.768914 1 N dyz + 12 -0.720560 1 N dxz 15 0.252816 1 N dzz + 13 -0.151932 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.393759D+00 + MO Center= -1.8D-16, 1.7D-16, 8.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.767344 1 N dyy 10 -0.688974 1 N dxx + 12 0.641542 1 N dxz 11 0.615025 1 N dxy + 14 -0.266237 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.393759D+00 + MO Center= -1.1D-17, -1.1D-16, 1.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.369007 1 N dyz 11 -0.697729 1 N dxy + 13 0.439138 1 N dyy 15 -0.310054 1 N dzz + 12 -0.166485 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.685830D+00 + MO Center= -1.9D-17, 2.2D-17, -8.1D-17, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.665496 1 N s 10 -1.269594 1 N dxx + 13 -1.269594 1 N dyy 15 -1.269594 1 N dzz + 2 1.188979 1 N s 1 -0.433979 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.404063D+01 + MO Center= 7.5D-18, -1.5D-17, -5.4D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001163 1 N s + + Vector 2 Occ=1.000000D+00 E=-4.970320D-01 + MO Center= -1.0D-15, -7.2D-16, -1.0D-15, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.578460 1 N s 2 0.518318 1 N s + 1 -0.244407 1 N s + + Vector 3 Occ=0.000000D+00 E=-8.649519D-02 + MO Center= 1.0D-15, 9.6D-16, 2.7D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.467706 1 N px 5 0.462909 1 N py + 7 0.320493 1 N px 8 0.317206 1 N py + 6 0.179246 1 N pz + + Vector 4 Occ=0.000000D+00 E=-8.649519D-02 + MO Center= 5.9D-17, -5.1D-16, 1.5D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.466189 1 N py 6 -0.387063 1 N pz + 8 0.319454 1 N py 4 -0.313069 1 N px + 9 -0.265233 1 N pz 7 -0.214529 1 N px + + Vector 5 Occ=0.000000D+00 E=-8.649519D-02 + MO Center= -5.4D-16, -2.9D-17, 3.7D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.532180 1 N pz 4 -0.385229 1 N px + 9 0.364674 1 N pz 7 -0.263977 1 N px + 5 0.183153 1 N py + + Vector 6 Occ=0.000000D+00 E= 5.418596D-01 + MO Center= -3.7D-16, 2.9D-17, 2.7D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.850634 1 N px 4 -0.750008 1 N px + 9 -0.617650 1 N pz 6 0.544585 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.418596D-01 + MO Center= -2.3D-15, -6.8D-15, -2.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.942642 1 N py 5 -0.831131 1 N py + 9 0.346429 1 N pz 7 0.316020 1 N px + 6 -0.305448 1 N pz 4 -0.278636 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.418596D-01 + MO Center= -1.7D-15, 1.5D-15, -2.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.779071 1 N pz 6 -0.686910 1 N pz + 7 0.533862 1 N px 4 -0.470708 1 N px + 8 -0.465292 1 N py 5 0.410250 1 N py + + Vector 9 Occ=0.000000D+00 E= 6.177949D-01 + MO Center= 4.5D-15, 5.1D-15, 4.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.985362 1 N s 2 -1.291519 1 N s + 10 -0.334158 1 N dxx 13 -0.334158 1 N dyy + 15 -0.334158 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.569116D+00 + MO Center= -2.8D-18, 8.6D-17, 1.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.926874 1 N dzz 13 -0.685816 1 N dyy + 14 -0.292760 1 N dyz 12 0.279392 1 N dxz + 11 0.247260 1 N dxy 10 -0.241057 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.569116D+00 + MO Center= 3.1D-16, 3.0D-17, -3.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.417011 1 N dxz 11 -0.758982 1 N dxy + 10 0.361392 1 N dxx 13 -0.210229 1 N dyy + 15 -0.151163 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.569116D+00 + MO Center= 2.9D-16, 2.1D-17, -3.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.891774 1 N dxx 13 -0.668354 1 N dyy + 12 -0.596654 1 N dxz 15 -0.223420 1 N dzz + 14 -0.186945 1 N dyz 11 0.159086 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.569116D+00 + MO Center= 1.4D-16, 2.9D-16, 1.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.494014 1 N dyz 11 0.823849 1 N dxy + 12 0.221526 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.569116D+00 + MO Center= 2.6D-16, -2.4D-16, -1.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.287933 1 N dxy 14 -0.791545 1 N dyz + 12 0.713406 1 N dxz 15 -0.259198 1 N dzz + 13 0.161949 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.880149D+00 + MO Center= -2.7D-17, -4.4D-18, -4.3D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.624228 1 N s 10 -1.262002 1 N dxx + 13 -1.262002 1 N dyy 15 -1.262002 1 N dzz + 2 1.225889 1 N s 1 -0.434708 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 5 8 8 6 9 11 + overlap 1.000 0.999 0.691 0.813 0.698 0.601 0.745 0.781 0.998 0.610 + + + alpha 11 12 13 14 15 + beta 10 13 12 14 15 + overlap 0.747 0.698 0.818 0.608 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7528 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.61E-4 2.62E-4 2.64E-4 4.40E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.75E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 6 6 6 5.50E-2 5.72E-2 6.00E-2 5.86E-2 5.86E-2 5.86E-2 9.77E-3 0.0 0.0 0.0 +dft:xcrho 30 51 60 1.00E-2 1.12E-2 1.20E-2 1.15E-2 1.19E-2 1.24E-2 2.06E-4 0.0 0.0 0.0 +dft:tabcd 30 51 60 1.60E-2 1.67E-2 1.80E-2 1.47E-2 1.51E-2 1.55E-2 2.59E-4 0.0 0.0 0.0 +dft:ebf 30 51 60 4.00E-3 5.00E-3 6.00E-3 6.99E-3 7.35E-3 7.59E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 30 51 60 1.00E-3 2.50E-3 4.00E-3 2.27E-3 2.36E-3 2.45E-3 4.09E-5 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 6.22E-4 6.24E-4 6.25E-4 4.81E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.53E-5 4.70E-5 5.01E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.07E-3 1.07E-3 1.07E-3 8.94E-5 0.0 0.0 0.0 +dft:diis 6 6 6 1.00E-3 1.00E-3 1.00E-3 3.79E-3 3.79E-3 3.79E-3 6.32E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 5.50E-2 5.72E-2 6.00E-2 5.93E-2 5.93E-2 5.93E-2 9.88E-3 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 1.00E-3 2.00E-3 2.25E-3 2.32E-3 2.35E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 4.50E-3 5.00E-3 5.17E-3 5.18E-3 5.19E-3 5.19E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.10E-2 8.50E-2 8.90E-2 9.26E-2 9.26E-2 9.26E-2 9.26E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.70E-2 9.20E-2 9.70E-2 1.00E-1 1.00E-1 1.00E-1 1.00E-1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PerdewBurkeErnzerhof Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 1.7 + Time prior to 1st pass: 1.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.3057273201 -5.43D+01 3.36D-02 1.11D-01 1.7 + 3.62D-03 1.24D-02 + d= 0,ls=0.0,diis 2 -54.3237453745 -1.80D-02 1.42D-02 4.96D-02 1.7 + 7.95D-03 2.54D-02 + d= 0,ls=0.0,diis 3 -54.3450011421 -2.13D-02 1.16D-03 2.87D-04 1.7 + 3.30D-04 1.83D-05 + d= 0,ls=0.0,diis 4 -54.3451083636 -1.07D-04 1.30D-05 4.06D-07 1.7 + 1.18D-04 2.43D-06 + d= 0,ls=0.0,diis 5 -54.3451091153 -7.52D-07 2.20D-06 1.26D-09 1.7 + 9.37D-07 7.12D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.345109115316 + One electron energy = -73.844660124126 + Coulomb energy = 26.005589227490 + Exchange-Corr. energy = -6.506038218681 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999390879 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.409615D+01 + MO Center= -4.0D-18, -3.9D-18, -5.1D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999014 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.999441D-01 + MO Center= -1.5D-15, -1.1D-15, -1.1D-15, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.599457 1 N s 3 0.493618 1 N s + 1 -0.254706 1 N s + + Vector 3 Occ=1.000000D+00 E=-2.791608D-01 + MO Center= 4.6D-17, -5.9D-16, 4.0D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.575068 1 N pz 5 -0.469714 1 N py + 9 0.259298 1 N pz 4 0.233223 1 N px + 8 -0.211794 1 N py + + Vector 4 Occ=1.000000D+00 E=-2.791608D-01 + MO Center= 1.3D-15, 1.6D-16, -4.3D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.740824 1 N px 7 0.334037 1 N px + 5 0.187912 1 N py + + Vector 5 Occ=1.000000D+00 E=-2.791608D-01 + MO Center= -2.6D-16, 1.1D-15, 9.1D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.591427 1 N py 6 0.503415 1 N pz + 8 0.266674 1 N py 9 0.226989 1 N pz + + Vector 6 Occ=0.000000D+00 E= 3.919180D-01 + MO Center= -6.3D-15, -1.3D-15, 7.8D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.066703 1 N px 4 -0.825643 1 N px + 8 0.218961 1 N py 5 -0.169479 1 N py + + Vector 7 Occ=0.000000D+00 E= 3.919180D-01 + MO Center= -4.9D-16, -1.9D-15, -7.2D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.059212 1 N pz 6 -0.819845 1 N pz + 8 0.275613 1 N py 5 -0.213328 1 N py + + Vector 8 Occ=0.000000D+00 E= 3.919180D-01 + MO Center= 1.9D-16, -7.3D-16, 1.9D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.039144 1 N py 5 -0.804312 1 N py + 9 -0.252722 1 N pz 7 -0.245027 1 N px + 6 0.195610 1 N pz 4 0.189654 1 N px + + Vector 9 Occ=0.000000D+00 E= 4.906853D-01 + MO Center= 6.3D-15, 3.6D-15, 6.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.978258 1 N s 2 -1.288150 1 N s + 10 -0.307223 1 N dxx 13 -0.307223 1 N dyy + 15 -0.307223 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.397415D+00 + MO Center= 7.9D-17, -5.0D-17, 8.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.837496 1 N dzz 10 -0.728115 1 N dxx + 14 -0.621923 1 N dyz 12 0.270208 1 N dxz + 11 -0.230584 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.397415D+00 + MO Center= 8.4D-17, 2.0D-16, 3.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.967955 1 N dyy 10 -0.528228 1 N dxx + 15 -0.439728 1 N dzz 14 -0.356938 1 N dyz + 11 0.229327 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.397415D+00 + MO Center= 5.1D-17, 2.5D-18, 1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.269409 1 N dyz 12 -0.805188 1 N dxz + 10 -0.419526 1 N dxx 11 0.416415 1 N dxy + 15 0.308336 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.397415D+00 + MO Center= 1.4D-16, 2.3D-16, 3.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.275753 1 N dxz 11 1.088246 1 N dxy + 14 0.413206 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.397415D+00 + MO Center= 5.5D-17, 1.7D-16, 6.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.239580 1 N dxy 14 -0.838850 1 N dyz + 12 -0.806073 1 N dxz 13 -0.189207 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.689857D+00 + MO Center= -7.6D-17, -2.4D-17, 2.4D-18, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.660506 1 N s 10 -1.268845 1 N dxx + 13 -1.268845 1 N dyy 15 -1.268845 1 N dzz + 2 1.191960 1 N s 1 -0.433972 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.403439D+01 + MO Center= -1.9D-18, 1.5D-17, 2.8D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000513 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.002415D-01 + MO Center= -5.0D-16, -4.6D-16, -3.5D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.591469 1 N s 2 0.522482 1 N s + 1 -0.247461 1 N s + + Vector 3 Occ=0.000000D+00 E=-9.781963D-02 + MO Center= 1.4D-16, -1.5D-17, -1.5D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.606115 1 N px 7 0.423344 1 N px + 6 -0.301553 1 N pz 9 -0.210621 1 N pz + + Vector 4 Occ=0.000000D+00 E=-9.781963D-02 + MO Center= 8.5D-17, -2.2D-16, 2.5D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.559011 1 N pz 9 0.390444 1 N pz + 4 0.272565 1 N px 5 -0.267736 1 N py + 7 0.190375 1 N px 8 -0.187002 1 N py + + Vector 5 Occ=0.000000D+00 E=-9.781963D-02 + MO Center= 9.8D-18, 5.1D-16, 1.7D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.621793 1 N py 8 0.434295 1 N py + 6 0.234607 1 N pz 9 0.163862 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.057266D-01 + MO Center= -2.9D-15, -2.2D-15, -4.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.843291 1 N pz 6 -0.748185 1 N pz + 7 0.498065 1 N px 4 -0.441894 1 N px + 8 0.379488 1 N py 5 -0.336689 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.057266D-01 + MO Center= -1.4D-16, -9.7D-16, 4.9D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.922434 1 N py 5 -0.818403 1 N py + 9 -0.487250 1 N pz 6 0.432298 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.057266D-01 + MO Center= -7.7D-16, 2.9D-16, 3.2D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.916640 1 N px 4 -0.813262 1 N px + 9 -0.393278 1 N pz 6 0.348924 1 N pz + 8 -0.329125 1 N py 5 0.292006 1 N py + + Vector 9 Occ=0.000000D+00 E= 5.975858D-01 + MO Center= 3.7D-15, 2.9D-15, 4.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.987280 1 N s 2 -1.290223 1 N s + 10 -0.336561 1 N dxx 13 -0.336561 1 N dyy + 15 -0.336561 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.576220D+00 + MO Center= 9.9D-17, 1.2D-16, 8.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.151054 1 N dxy 13 0.704060 1 N dyy + 15 -0.451250 1 N dzz 14 0.307236 1 N dyz + 10 -0.252811 1 N dxx 12 0.232805 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.576220D+00 + MO Center= 2.3D-16, -2.0D-17, -6.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.883045 1 N dxx 15 -0.625440 1 N dzz + 12 0.597142 1 N dxz 14 -0.364705 1 N dyz + 13 -0.257605 1 N dyy 11 0.189218 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.576220D+00 + MO Center= -4.7D-17, 8.2D-17, 4.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.973108 1 N dxy 14 -0.910892 1 N dyz + 15 0.558675 1 N dzz 12 0.493746 1 N dxz + 13 -0.383260 1 N dyy 10 -0.175414 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.576220D+00 + MO Center= -1.7D-16, 1.7D-16, -2.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.115145 1 N dyz 11 0.772138 1 N dxy + 12 -0.540191 1 N dxz 13 -0.534067 1 N dyy + 10 0.323525 1 N dxx 15 0.210543 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.576220D+00 + MO Center= -1.2D-16, -8.2D-17, 2.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.433050 1 N dxz 14 0.836255 1 N dyz + 11 -0.310057 1 N dxy 15 0.220801 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.862223D+00 + MO Center= -3.0D-17, 4.4D-19, 7.1D-18, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.617188 1 N s 10 -1.261324 1 N dxx + 13 -1.261324 1 N dyy 15 -1.261324 1 N dzz + 2 1.225486 1 N s 1 -0.434457 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 8 6 7 9 11 + overlap 1.000 0.999 0.963 0.926 0.904 0.826 0.893 0.907 0.998 0.644 + + + alpha 11 12 13 14 15 + beta 10 11 14 14 15 + overlap 0.730 0.683 0.628 0.739 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7530 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.19E-4 2.20E-4 2.22E-4 4.45E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 4.80E-2 5.02E-2 5.30E-2 5.08E-2 5.08E-2 5.08E-2 1.02E-2 0.0 0.0 0.0 +dft:xcrho 35 42 50 8.00E-3 8.25E-3 9.00E-3 9.55E-3 9.86E-3 1.02E-2 2.05E-4 0.0 0.0 0.0 +dft:tabcd 35 42 50 1.10E-2 1.27E-2 1.50E-2 1.19E-2 1.25E-2 1.31E-2 2.61E-4 0.0 0.0 0.0 +dft:ebf 35 42 50 7.00E-3 7.25E-3 8.00E-3 5.95E-3 6.16E-3 6.60E-3 1.32E-4 0.0 0.0 0.0 +dft:excf 35 42 50 2.00E-3 2.75E-3 4.00E-3 2.79E-3 2.89E-3 3.02E-3 6.04E-5 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.18E-4 5.21E-4 5.25E-4 4.77E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.53E-5 3.65E-5 3.93E-5 7.87E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 9.05E-4 9.06E-4 9.09E-4 9.09E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.50E-3 3.00E-3 3.19E-3 3.19E-3 3.19E-3 6.39E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 4.80E-2 5.02E-2 5.30E-2 5.13E-2 5.13E-2 5.13E-2 1.03E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.75E-3 2.00E-3 1.89E-3 1.95E-3 1.97E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.75E-3 5.00E-3 5.03E-3 5.04E-3 5.05E-3 5.05E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.50E-2 7.77E-2 8.30E-2 8.29E-2 8.29E-2 8.29E-2 8.29E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.00E-2 8.40E-2 9.00E-2 9.03E-2 9.03E-2 9.03E-2 9.03E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F T T F 0.000000 1.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 1.7 + Time prior to 1st pass: 1.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.0574022215 -5.41D+01 3.25D-02 1.13D-01 1.8 + 2.70D-03 1.42D-02 + d= 0,ls=0.0,diis 2 -54.0759414748 -1.85D-02 1.39D-02 4.45D-02 1.8 + 7.88D-03 2.33D-02 + d= 0,ls=0.0,diis 3 -54.0949369018 -1.90D-02 1.64D-03 6.16D-04 1.8 + 1.59D-04 5.11D-05 + d= 0,ls=0.0,diis 4 -54.0951557403 -2.19D-04 1.69D-05 7.59D-07 1.8 + 1.61D-04 4.39D-06 + d= 0,ls=0.0,diis 5 -54.0951571328 -1.39D-06 1.86D-06 1.02D-09 1.8 + 1.17D-06 8.43D-10 + d= 0,ls=0.0,diis 6 -54.0951571333 -4.77D-10 2.86D-08 1.03D-13 1.8 + 1.72D-08 3.66D-14 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.095157133314 + One electron energy = -73.810543228170 + Coulomb energy = 25.963339017318 + Exchange-Corr. energy = -6.247952922462 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999385552 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.402492D+01 + MO Center= -2.3D-18, 2.6D-18, 1.9D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998169 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.924895D-01 + MO Center= 6.8D-16, 5.1D-16, 7.3D-16, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.593888 1 N s 3 0.495516 1 N s + 1 -0.254809 1 N s + + Vector 3 Occ=1.000000D+00 E=-2.747383D-01 + MO Center= -6.5D-16, 2.1D-16, -2.9D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.695011 1 N px 7 0.315186 1 N px + 6 0.311230 1 N pz 5 -0.154982 1 N py + + Vector 4 Occ=1.000000D+00 E=-2.747383D-01 + MO Center= 3.4D-16, -3.8D-17, -3.3D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.712054 1 N pz 9 0.322914 1 N pz + 4 -0.302256 1 N px + + Vector 5 Occ=1.000000D+00 E=-2.747383D-01 + MO Center= -1.1D-16, -6.7D-16, 1.0D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.757865 1 N py 8 0.343690 1 N py + 4 0.171828 1 N px + + Vector 6 Occ=0.000000D+00 E= 3.984380D-01 + MO Center= 3.5D-15, 5.0D-16, 4.5D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.078843 1 N px 4 -0.836449 1 N px + + Vector 7 Occ=0.000000D+00 E= 3.984380D-01 + MO Center= -5.5D-16, 1.8D-17, 4.0D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.087982 1 N pz 6 -0.843534 1 N pz + + Vector 8 Occ=0.000000D+00 E= 3.984380D-01 + MO Center= -3.2D-16, 2.5D-15, -2.3D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.087509 1 N py 5 -0.843168 1 N py + + Vector 9 Occ=0.000000D+00 E= 4.963239D-01 + MO Center= -2.6D-15, -2.8D-15, -4.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.977032 1 N s 2 -1.289643 1 N s + 10 -0.307251 1 N dxx 13 -0.307251 1 N dyy + 15 -0.307251 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.399939D+00 + MO Center= 2.0D-16, -4.8D-16, -7.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.431329 1 N dyz 12 -0.709341 1 N dxz + 11 -0.488399 1 N dxy 15 0.263555 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.399939D+00 + MO Center= -3.1D-17, 2.3D-18, -7.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.882374 1 N dyy 15 -0.794958 1 N dzz + 12 -0.317402 1 N dxz 14 0.249461 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.399939D+00 + MO Center= -5.5D-18, -4.5D-17, -1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.430914 1 N dxz 14 0.765337 1 N dyz + 11 0.333697 1 N dxy 10 -0.283749 1 N dxx + 13 0.200720 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.399939D+00 + MO Center= -1.7D-16, -6.1D-17, 4.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.823768 1 N dxx 11 -0.774525 1 N dxy + 12 0.503052 1 N dxz 15 -0.496582 1 N dzz + 13 -0.327186 1 N dyy 14 0.287357 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.399939D+00 + MO Center= -3.1D-16, -3.6D-16, 9.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.431630 1 N dxy 14 0.469840 1 N dyz + 10 0.459336 1 N dxx 12 -0.309056 1 N dxz + 13 -0.246985 1 N dyy 15 -0.212351 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.699356D+00 + MO Center= 2.4D-18, 4.0D-19, 2.8D-17, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.661406 1 N s 10 -1.268841 1 N dxx + 13 -1.268841 1 N dyy 15 -1.268841 1 N dzz + 2 1.193117 1 N s 1 -0.435728 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.396030D+01 + MO Center= 8.1D-18, -2.3D-18, -1.6D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999989 1 N s + + Vector 2 Occ=1.000000D+00 E=-4.895826D-01 + MO Center= 6.0D-16, 7.1D-16, 4.3D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.589660 1 N s 2 0.515902 1 N s + 1 -0.246548 1 N s + + Vector 3 Occ=0.000000D+00 E=-8.763483D-02 + MO Center= -6.4D-16, -9.2D-17, 9.8D-17, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.663384 1 N px 7 0.473735 1 N px + + Vector 4 Occ=0.000000D+00 E=-8.763483D-02 + MO Center= 1.3D-16, -5.0D-16, -4.6D-16, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.491695 1 N py 6 0.454479 1 N pz + 8 0.351129 1 N py 9 0.324553 1 N pz + + Vector 5 Occ=0.000000D+00 E=-8.763483D-02 + MO Center= 1.6D-16, 1.0D-16, 1.1D-16, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.492918 1 N pz 5 -0.446629 1 N py + 9 0.352003 1 N pz 8 -0.318947 1 N py + + Vector 6 Occ=0.000000D+00 E= 5.195609D-01 + MO Center= 2.6D-15, 5.3D-16, -8.7D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.978919 1 N px 4 -0.874853 1 N px + 9 -0.319070 1 N pz 6 0.285150 1 N pz + 8 0.192242 1 N py 5 -0.171805 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.195609D-01 + MO Center= 5.0D-16, -7.3D-16, 1.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.799867 1 N pz 6 -0.714835 1 N pz + 8 -0.564920 1 N py 5 0.504865 1 N py + 7 0.371649 1 N px 4 -0.332140 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.195609D-01 + MO Center= 8.3D-17, 2.9D-15, 2.0D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.860787 1 N py 5 -0.769279 1 N py + 9 0.596198 1 N pz 6 -0.532818 1 N pz + + Vector 9 Occ=0.000000D+00 E= 6.089296D-01 + MO Center= -3.1D-15, -2.7D-15, -2.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.989368 1 N s 2 -1.288767 1 N s + 10 -0.339029 1 N dxx 13 -0.339029 1 N dyy + 15 -0.339029 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.579880D+00 + MO Center= -2.3D-16, 2.4D-16, 3.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.873146 1 N dyy 10 0.836391 1 N dxx + 14 -0.223749 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.579880D+00 + MO Center= -1.8D-16, -6.2D-17, -1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.342364 1 N dxy 14 0.677036 1 N dyz + 15 -0.495806 1 N dzz 10 0.260046 1 N dxx + 13 0.235760 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.579880D+00 + MO Center= -1.6D-18, -4.2D-17, -3.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.867609 1 N dzz 11 0.756786 1 N dxy + 10 -0.462547 1 N dxx 13 -0.405062 1 N dyy + 14 0.406891 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.579880D+00 + MO Center= -3.1D-17, 2.1D-16, -2.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.246417 1 N dyz 12 -1.024337 1 N dxz + 11 -0.610433 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.579880D+00 + MO Center= -1.7D-16, -7.4D-17, -4.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.393295 1 N dxz 14 0.878887 1 N dyz + 11 -0.486837 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 2.880118D+00 + MO Center= 4.7D-17, 6.0D-18, 4.4D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.615285 1 N s 10 -1.260694 1 N dxx + 13 -1.260694 1 N dyy 15 -1.260694 1 N dzz + 2 1.229797 1 N s 1 -0.436196 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 4 6 7 8 9 13 + overlap 1.000 0.999 0.829 0.714 0.688 0.899 0.710 0.799 0.998 0.932 + + + alpha 11 12 13 14 15 + beta 12 14 12 11 15 + overlap 0.645 0.799 0.607 0.853 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7529 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.61E-4 2.63E-4 2.66E-4 4.43E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.77E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 6 6 6 5.60E-2 5.92E-2 6.20E-2 6.21E-2 6.21E-2 6.21E-2 1.04E-2 0.0 0.0 0.0 +dft:xcrho 42 51 66 1.20E-2 1.27E-2 1.40E-2 1.05E-2 1.18E-2 1.27E-2 1.93E-4 0.0 0.0 0.0 +dft:tabcd 42 51 66 1.30E-2 1.50E-2 1.90E-2 1.42E-2 1.55E-2 1.66E-2 2.52E-4 0.0 0.0 0.0 +dft:ebf 42 51 66 5.00E-3 6.75E-3 9.00E-3 6.62E-3 7.37E-3 8.03E-3 1.22E-4 0.0 0.0 0.0 +dft:excf 42 51 66 2.00E-3 3.50E-3 5.00E-3 3.27E-3 3.72E-3 4.06E-3 6.15E-5 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 6.20E-4 6.22E-4 6.25E-4 4.81E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.27E-5 4.48E-5 4.79E-5 7.99E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.09E-3 1.09E-3 1.09E-3 9.11E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 3.81E-3 3.81E-3 3.81E-3 6.35E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 5.60E-2 5.92E-2 6.20E-2 6.28E-2 6.28E-2 6.28E-2 1.05E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 7.50E-4 1.00E-3 2.25E-3 2.32E-3 2.35E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 2.75E-3 4.00E-3 4.83E-3 4.84E-3 4.85E-3 4.85E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.70E-2 8.87E-2 9.30E-2 9.58E-2 9.58E-2 9.58E-2 9.58E-2 0.0 0.0 0.0 +dft:total 1 1 1 9.40E-2 9.67E-2 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F T T F 0.000000 1.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA11 gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 1.9 + Time prior to 1st pass: 1.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -53.9571068564 -5.40D+01 3.51D-02 1.47D-01 1.9 + 9.54D-03 1.36D-02 + d= 0,ls=0.0,diis 2 -53.9811450773 -2.40D-02 1.78D-02 6.13D-02 1.9 + 7.88D-03 2.24D-02 + d= 0,ls=0.0,diis 3 -54.0015116515 -2.04D-02 4.09D-03 4.97D-03 1.9 + 4.45D-03 2.32D-03 + d= 0,ls=0.0,diis 4 -54.0036831486 -2.17D-03 2.71D-04 1.90D-05 1.9 + 1.05D-03 9.97D-05 + d= 0,ls=0.0,diis 5 -54.0037129254 -2.98D-05 5.05D-05 4.93D-07 1.9 + 1.36D-04 3.96D-06 + d= 0,ls=0.0,diis 6 -54.0037135574 -6.32D-07 2.43D-05 1.24D-07 1.9 + 8.50D-06 1.88D-08 + d= 0,ls=0.0,diis 7 -54.0037136044 -4.70D-08 4.93D-07 4.39D-11 1.9 + 1.46D-06 3.79D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.003713604367 + One electron energy = -73.810219501711 + Coulomb energy = 25.965771871046 + Exchange-Corr. energy = -6.159265973703 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999410117 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.402693D+01 + MO Center= 1.7D-18, 8.6D-18, -1.9D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996931 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.897543D-01 + MO Center= -1.6D-16, -2.8D-16, -2.8D-16, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.593471 1 N s 3 0.497688 1 N s + 1 -0.256303 1 N s + + Vector 3 Occ=1.000000D+00 E=-2.864759D-01 + MO Center= -3.4D-17, 2.2D-16, -4.4D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.737548 1 N py 8 0.325870 1 N py + 4 0.185861 1 N px 6 -0.183158 1 N pz + + Vector 4 Occ=1.000000D+00 E=-2.864759D-01 + MO Center= 9.0D-17, -3.4D-17, -1.9D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.759832 1 N px 7 0.335716 1 N px + 5 -0.177029 1 N py + + Vector 5 Occ=1.000000D+00 E=-2.864759D-01 + MO Center= 8.1D-17, 1.0D-16, 4.0D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.758378 1 N pz 9 0.335073 1 N pz + 5 0.191708 1 N py + + Vector 6 Occ=0.000000D+00 E= 3.684777D-01 + MO Center= -5.8D-16, 1.0D-16, -1.2D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.091868 1 N px 4 -0.840119 1 N px + + Vector 7 Occ=0.000000D+00 E= 3.684777D-01 + MO Center= -3.2D-16, -2.8D-15, -8.6D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.047312 1 N py 5 -0.805836 1 N py + 9 0.316182 1 N pz 6 -0.243281 1 N pz + + Vector 8 Occ=0.000000D+00 E= 3.684777D-01 + MO Center= 8.9D-17, 3.3D-16, -1.0D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.051727 1 N pz 6 -0.809233 1 N pz + 8 -0.310818 1 N py 5 0.239154 1 N py + + Vector 9 Occ=0.000000D+00 E= 5.100914D-01 + MO Center= 8.3D-16, 2.3D-15, 1.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.960195 1 N s 2 -1.301765 1 N s + 10 -0.294725 1 N dxx 13 -0.294725 1 N dyy + 15 -0.294725 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.401299D+00 + MO Center= -2.2D-16, 4.3D-17, 5.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.829542 1 N dyz 10 0.782129 1 N dxx + 13 -0.722076 1 N dyy 11 -0.165510 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.401299D+00 + MO Center= -9.7D-17, 1.5D-16, -2.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.849628 1 N dxy 15 0.836675 1 N dzz + 13 -0.538222 1 N dyy 12 -0.324116 1 N dxz + 10 -0.298453 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.401299D+00 + MO Center= -2.3D-17, -8.6D-17, 1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.221395 1 N dxy 12 -0.832133 1 N dxz + 15 -0.521407 1 N dzz 10 0.265474 1 N dxx + 13 0.255933 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.401299D+00 + MO Center= -8.5D-17, -7.9D-17, 8.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.433138 1 N dyz 10 0.478219 1 N dxx + 12 0.447611 1 N dxz 13 -0.341620 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.401299D+00 + MO Center= 3.1D-16, -2.1D-16, -1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.411075 1 N dxz 11 0.860979 1 N dxy + 14 -0.492342 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.698244D+00 + MO Center= -3.5D-17, 2.7D-17, -1.4D-17, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.680601 1 N s 10 -1.271810 1 N dxx + 13 -1.271810 1 N dyy 15 -1.271810 1 N dzz + 2 1.180054 1 N s 1 -0.437086 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.394075D+01 + MO Center= 7.6D-18, 2.9D-18, 3.0D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000847 1 N s + + Vector 2 Occ=1.000000D+00 E=-4.734663D-01 + MO Center= -3.5D-16, -1.1D-16, -6.1D-17, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.634238 1 N s 2 0.489141 1 N s + 1 -0.244908 1 N s + + Vector 3 Occ=0.000000D+00 E=-6.892095D-02 + MO Center= 2.0D-16, 2.0D-17, -3.3D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.587518 1 N px 7 0.497356 1 N px + 5 0.184559 1 N py 8 0.156236 1 N py + + Vector 4 Occ=0.000000D+00 E=-6.892095D-02 + MO Center= -2.5D-17, 5.4D-17, 6.2D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.596442 1 N py 8 0.504910 1 N py + 4 -0.174311 1 N px + + Vector 5 Occ=0.000000D+00 E=-6.892095D-02 + MO Center= 1.4D-17, -1.6D-17, 1.4D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.611782 1 N pz 9 0.517897 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.299754D-01 + MO Center= 1.8D-15, -5.4D-16, 4.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.953535 1 N px 4 0.901638 1 N px + 8 0.293026 1 N py 5 -0.277078 1 N py + 9 -0.226981 1 N pz 6 0.214627 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.299754D-01 + MO Center= -1.9D-15, -7.9D-15, -2.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.958372 1 N py 5 0.906212 1 N py + 9 -0.275108 1 N pz 6 0.260135 1 N pz + 7 -0.229026 1 N px 4 0.216561 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.299754D-01 + MO Center= 1.7D-15, 1.2D-15, -5.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.958858 1 N pz 6 0.906672 1 N pz + 7 0.291431 1 N px 4 -0.275569 1 N px + 8 0.205603 1 N py 5 -0.194413 1 N py + + Vector 9 Occ=0.000000D+00 E= 5.438998D-01 + MO Center= -1.5D-15, 7.3D-15, 7.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.036160 1 N s 2 -1.251908 1 N s + 10 -0.386527 1 N dxx 13 -0.386527 1 N dyy + 15 -0.386527 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.595110D+00 + MO Center= 2.0D-16, -5.5D-17, 9.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.948934 1 N dzz 12 0.540779 1 N dxz + 13 -0.512917 1 N dyy 10 -0.436017 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.595110D+00 + MO Center= 1.7D-16, -3.0D-16, 1.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.808286 1 N dyz 10 0.781307 1 N dxx + 13 -0.709234 1 N dyy 11 -0.270332 1 N dxy + 12 0.190523 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.595110D+00 + MO Center= 6.9D-17, -8.5D-17, -1.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.527149 1 N dyz 10 -0.419161 1 N dxx + 13 0.392629 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.595110D+00 + MO Center= -3.2D-18, -4.8D-17, 7.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.605110 1 N dxz 15 -0.298695 1 N dzz + 11 -0.292395 1 N dxy 13 0.269325 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.595110D+00 + MO Center= 9.2D-18, 1.2D-16, 2.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.683738 1 N dxy 12 0.307606 1 N dxz + 10 0.151296 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 2.874729D+00 + MO Center= -5.3D-17, -1.5D-17, -3.1D-18, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.538248 1 N s 2 1.277868 1 N s + 10 -1.246864 1 N dxx 13 -1.246864 1 N dyy + 15 -1.246864 1 N dzz 1 -0.436350 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 12 + overlap 1.000 0.997 0.795 0.820 0.917 0.950 0.976 0.957 0.995 0.836 + + + alpha 11 12 13 14 15 + beta 10 10 11 13 15 + overlap 0.742 0.643 0.820 0.720 0.997 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7556 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 0.0 0.0 0.0 3.05E-4 3.08E-4 3.10E-4 4.43E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 7 7 7 6.10E-2 6.35E-2 6.60E-2 7.03E-2 7.03E-2 7.03E-2 1.00E-2 0.0 0.0 0.0 +dft:xcrho 42 59 70 1.30E-2 1.37E-2 1.40E-2 1.34E-2 1.38E-2 1.43E-2 2.04E-4 0.0 0.0 0.0 +dft:tabcd 42 59 70 1.60E-2 1.85E-2 2.10E-2 1.72E-2 1.77E-2 1.85E-2 2.64E-4 0.0 0.0 0.0 +dft:ebf 42 59 70 6.00E-3 7.00E-3 8.00E-3 8.24E-3 8.56E-3 8.98E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 42 59 70 2.00E-3 4.00E-3 6.00E-3 4.17E-3 4.34E-3 4.46E-3 6.37E-5 0.0 0.0 0.0 +dft:diag 15 15 15 0.0 0.0 0.0 7.13E-4 7.14E-4 7.16E-4 4.77E-5 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 5.05E-5 5.25E-5 5.53E-5 7.90E-6 0.0 0.0 0.0 +dft:bld12 14 14 14 9.99E-4 1.00E-3 1.00E-3 1.26E-3 1.26E-3 1.26E-3 9.02E-5 0.0 0.0 0.0 +dft:diis 7 7 7 4.00E-3 5.00E-3 6.00E-3 4.46E-3 4.46E-3 4.46E-3 6.37E-4 0.0 0.0 0.0 +dft:fockb 7 7 7 6.10E-2 6.35E-2 6.60E-2 7.11E-2 7.11E-2 7.11E-2 1.02E-2 0.0 0.0 0.0 +dft:dgemm 106 106 106 2.00E-3 2.75E-3 3.00E-3 2.64E-3 2.72E-3 2.75E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 2.75E-3 4.00E-3 4.81E-3 4.83E-3 4.83E-3 4.83E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.20E-2 9.42E-2 9.90E-2 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 9.90E-2 0.10 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.10D+02 + with a timing overhead of 2.46D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.401500 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F T T F 0.000000 1.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.402 + SOGGA11-X gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 2.0 + Time prior to 1st pass: 2.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.0255707868 -5.40D+01 2.67D-02 1.07D-01 2.0 + 4.41D-03 2.25D-02 + d= 0,ls=0.0,diis 2 -54.0565984006 -3.10D-02 7.69D-03 1.64D-02 2.0 + 7.26D-03 1.67D-02 + d= 0,ls=0.0,diis 3 -54.0649197034 -8.32D-03 1.30D-03 3.20D-04 2.0 + 1.57D-03 1.33D-04 + d= 0,ls=0.0,diis 4 -54.0651252707 -2.06D-04 1.15D-04 1.35D-06 2.0 + 3.34D-04 4.84D-06 + d= 0,ls=0.0,diis 5 -54.0651284661 -3.20D-06 6.31D-06 1.24D-08 2.0 + 1.07D-05 7.14D-09 + d= 0,ls=0.0,diis 6 -54.0651284715 -5.42D-09 4.00D-07 5.46D-11 2.0 + 1.23D-06 1.62D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.065128471491 + One electron energy = -73.823777478726 + Coulomb energy = 25.980717208816 + Exchange-Corr. energy = -6.222068201581 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999386161 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.466806D+01 + MO Center= -2.2D-18, 9.2D-18, -7.4D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998897 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.784601D-01 + MO Center= -2.5D-16, -1.4D-16, 3.8D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.599380 1 N s 3 0.487139 1 N s + 1 -0.254615 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.972140D-01 + MO Center= 5.3D-17, 1.0D-16, -9.1D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.468936 1 N py 6 -0.447408 1 N pz + 4 0.428888 1 N px 8 0.212596 1 N py + 9 -0.202836 1 N pz 7 0.194440 1 N px + + Vector 4 Occ=1.000000D+00 E=-3.972140D-01 + MO Center= 1.2D-16, -2.6D-17, -2.6D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.644491 1 N px 5 -0.365356 1 N py + 7 0.292186 1 N px 6 0.234877 1 N pz + 8 -0.165637 1 N py + + Vector 5 Occ=1.000000D+00 E=-3.972140D-01 + MO Center= -4.8D-17, -7.3D-17, 3.2D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.590491 1 N pz 5 0.500634 1 N py + 9 0.267704 1 N pz 8 0.226967 1 N py + + Vector 6 Occ=0.000000D+00 E= 4.514537D-01 + MO Center= -1.1D-15, -6.6D-16, 1.8D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.897451 1 N pz 6 -0.695749 1 N pz + 7 -0.537939 1 N px 4 0.417037 1 N px + 8 -0.328535 1 N py 5 0.254697 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.514537D-01 + MO Center= -2.4D-16, 1.2D-18, -1.2D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.935974 1 N px 4 -0.725614 1 N px + 9 0.570923 1 N pz 6 -0.442608 1 N pz + + Vector 8 Occ=0.000000D+00 E= 4.514537D-01 + MO Center= -3.0D-17, 2.6D-16, 7.8D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.045976 1 N py 5 -0.810893 1 N py + 9 0.267134 1 N pz 6 -0.207095 1 N pz + 7 -0.193146 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.518763D-01 + MO Center= 1.4D-15, 3.1D-16, -1.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.008658 1 N s 2 -1.265466 1 N s + 10 -0.330000 1 N dxx 13 -0.330000 1 N dyy + 15 -0.330000 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.517495D+00 + MO Center= -3.2D-17, -8.0D-17, 8.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.951632 1 N dzz 13 -0.703359 1 N dyy + 14 0.254899 1 N dyz 10 -0.248273 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.517495D+00 + MO Center= 6.1D-17, -2.4D-16, 1.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.806504 1 N dxx 12 0.722717 1 N dxz + 11 -0.608608 1 N dxy 13 -0.593541 1 N dyy + 15 -0.212963 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.517495D+00 + MO Center= -2.2D-17, -3.0D-17, 6.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.262435 1 N dyz 11 -1.059537 1 N dxy + 12 -0.279112 1 N dxz 13 0.251641 1 N dyy + 10 -0.188600 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.517495D+00 + MO Center= -3.2D-16, 1.1D-16, -2.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.081014 1 N dxy 14 0.959038 1 N dyz + 12 -0.628418 1 N dxz 10 0.414883 1 N dxx + 13 -0.216986 1 N dyy 15 -0.197896 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.517495D+00 + MO Center= 6.2D-17, -1.2D-16, -2.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.412292 1 N dxz 14 0.640655 1 N dyz + 11 0.581011 1 N dxy 10 -0.283221 1 N dxx + 13 0.206372 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.856604D+00 + MO Center= 3.3D-17, 9.5D-18, -1.2D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.625559 1 N s 10 -1.263112 1 N dxx + 13 -1.263112 1 N dyy 15 -1.263112 1 N dzz + 2 1.216054 1 N s 1 -0.435151 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.458482D+01 + MO Center= 4.9D-18, 2.1D-17, 2.1D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999695 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.993704D-01 + MO Center= 2.4D-16, 9.0D-17, 2.0D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.614056 1 N s 2 0.519354 1 N s + 1 -0.249666 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.502127D-02 + MO Center= -3.2D-17, -1.1D-17, -1.7D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.450762 1 N px 7 0.395177 1 N px + 6 -0.377877 1 N pz 9 -0.331280 1 N pz + 5 -0.181594 1 N py 8 -0.159201 1 N py + + Vector 4 Occ=0.000000D+00 E=-1.502127D-02 + MO Center= -1.0D-16, 2.0D-16, -2.2D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.479026 1 N pz 9 0.419956 1 N pz + 4 0.306763 1 N px 7 0.268935 1 N px + 5 -0.235338 1 N py 8 -0.206318 1 N py + + Vector 5 Occ=0.000000D+00 E=-1.502127D-02 + MO Center= -1.4D-16, -1.8D-16, -2.0D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.539067 1 N py 8 0.472593 1 N py + 4 0.285769 1 N px 7 0.250530 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.908862D-01 + MO Center= 8.8D-16, 1.8D-16, 2.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.970826 1 N pz 6 0.928812 1 N pz + 7 -0.298769 1 N px 4 0.285840 1 N px + + Vector 7 Occ=0.000000D+00 E= 5.908862D-01 + MO Center= 4.1D-16, 7.9D-16, -1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.883343 1 N py 5 0.845115 1 N py + 7 -0.464300 1 N px 4 0.444206 1 N px + 9 0.199379 1 N pz 6 -0.190750 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.908862D-01 + MO Center= 1.5D-15, -8.8D-16, -4.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.854859 1 N px 4 0.817864 1 N px + 8 0.501469 1 N py 5 -0.479767 1 N py + 9 0.231011 1 N pz 6 -0.221013 1 N pz + + Vector 9 Occ=0.000000D+00 E= 6.437607D-01 + MO Center= -2.8D-15, -8.5D-17, -2.1D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.986467 1 N s 2 -1.291297 1 N s + 10 -0.339226 1 N dxx 13 -0.339226 1 N dyy + 15 -0.339226 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.709440D+00 + MO Center= 1.0D-16, 1.2D-16, -8.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.098818 1 N dyz 10 0.730210 1 N dxx + 13 -0.517200 1 N dyy 12 0.314577 1 N dxz + 15 -0.213010 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.709440D+00 + MO Center= -1.3D-16, 1.8D-16, 2.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.157360 1 N dyz 10 -0.679847 1 N dxx + 15 0.489655 1 N dzz 12 0.376831 1 N dxz + 11 0.205580 1 N dxy 13 0.190192 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.709440D+00 + MO Center= -8.3D-18, -9.7D-17, 7.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.837949 1 N dzz 13 0.832628 1 N dyy + 14 0.407127 1 N dyz 12 0.170855 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.709440D+00 + MO Center= -1.3D-16, 2.1D-17, 1.5D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.465458 1 N dxy 12 0.823848 1 N dxz + 14 -0.385077 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.709440D+00 + MO Center= 7.6D-17, -2.8D-18, -1.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.432174 1 N dxz 11 -0.891370 1 N dxy + 14 -0.372935 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.990347D+00 + MO Center= -7.6D-18, -1.6D-17, 6.2D-18, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.609762 1 N s 10 -1.260509 1 N dxx + 13 -1.260509 1 N dyy 15 -1.260509 1 N dzz + 2 1.225682 1 N s 1 -0.434978 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 5 7 6 7 9 12 + overlap 1.000 0.998 0.697 0.815 0.695 0.634 0.737 0.689 0.998 0.893 + + + alpha 11 12 13 14 15 + beta 10 13 14 11 15 + overlap 0.734 0.757 0.748 0.644 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7540 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 2.50E-4 1.00E-3 2.66E-4 2.68E-4 2.71E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.85E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 5.30E-2 5.67E-2 6.00E-2 6.09E-2 6.09E-2 6.09E-2 1.02E-2 0.0 0.0 0.0 +dft:xcrho 36 51 66 1.00E-2 1.20E-2 1.50E-2 1.10E-2 1.18E-2 1.25E-2 1.90E-4 0.0 0.0 0.0 +dft:tabcd 36 51 66 1.40E-2 1.50E-2 1.70E-2 1.36E-2 1.47E-2 1.57E-2 2.38E-4 0.0 0.0 0.0 +dft:ebf 36 51 66 5.00E-3 7.00E-3 8.00E-3 6.73E-3 7.35E-3 8.01E-3 1.21E-4 0.0 0.0 0.0 +dft:excf 36 51 66 2.00E-3 3.00E-3 4.00E-3 3.42E-3 3.71E-3 3.95E-3 5.99E-5 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.13E-4 6.16E-4 6.20E-4 4.77E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.36E-5 4.48E-5 4.74E-5 7.91E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.09E-3 1.09E-3 1.09E-3 9.10E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 3.81E-3 3.81E-3 3.81E-3 6.35E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 5.30E-2 5.70E-2 6.00E-2 6.16E-2 6.16E-2 6.16E-2 1.03E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.00E-3 2.00E-3 2.27E-3 2.34E-3 2.36E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.50E-3 5.00E-3 5.04E-3 5.06E-3 5.06E-3 5.06E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.40E-2 8.77E-2 9.00E-2 9.46E-2 9.46E-2 9.46E-2 9.46E-2 0.0 0.0 0.0 +dft:total 1 1 1 9.20E-2 9.50E-2 9.80E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 2.12D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F T T F 0.000000 1.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 2.1 + Time prior to 1st pass: 2.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.3607070197 -5.44D+01 3.34D-02 1.07D-01 2.1 + 3.27D-03 8.74D-03 + d= 0,ls=0.0,diis 2 -54.3792989444 -1.86D-02 1.37D-02 4.76D-02 2.1 + 7.74D-03 2.48D-02 + d= 0,ls=0.0,diis 3 -54.3997683624 -2.05D-02 9.59D-04 1.62D-04 2.1 + 4.86D-04 2.72D-05 + d= 0,ls=0.0,diis 4 -54.3998424679 -7.41D-05 1.87D-05 6.09D-07 2.1 + 1.30D-04 3.39D-06 + d= 0,ls=0.0,diis 5 -54.3998434762 -1.01D-06 2.22D-06 1.10D-09 2.1 + 6.87D-07 4.53D-10 + d= 0,ls=0.0,diis 6 -54.3998434766 -4.72D-10 4.10D-08 5.27D-13 2.1 + 3.05D-08 2.99D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.399843476640 + One electron energy = -73.851336460120 + Coulomb energy = 26.014361460871 + Exchange-Corr. energy = -6.562868477391 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999391867 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.410263D+01 + MO Center= -6.7D-18, 4.6D-18, -7.8D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999294 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.008339D-01 + MO Center= 3.5D-16, 4.2D-16, 6.0D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.600765 1 N s 3 0.490003 1 N s + 1 -0.254256 1 N s + + Vector 3 Occ=1.000000D+00 E=-2.774587D-01 + MO Center= -2.5D-16, 4.4D-17, 1.1D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.744511 1 N px 7 0.335268 1 N px + 6 -0.227668 1 N pz + + Vector 4 Occ=1.000000D+00 E=-2.774587D-01 + MO Center= 2.5D-17, 2.2D-16, -2.0D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.669158 1 N pz 5 -0.341054 1 N py + 9 0.301335 1 N pz 4 0.205038 1 N px + 8 -0.153583 1 N py + + Vector 5 Occ=1.000000D+00 E=-2.774587D-01 + MO Center= -1.3D-16, -6.3D-16, -1.9D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.699866 1 N py 6 0.326383 1 N pz + 8 0.315163 1 N py + + Vector 6 Occ=0.000000D+00 E= 3.974752D-01 + MO Center= 1.8D-15, 1.3D-15, 3.8D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.948835 1 N pz 6 -0.734135 1 N pz + 7 0.449518 1 N px 4 -0.347802 1 N px + 8 0.318760 1 N py 5 -0.246631 1 N py + + Vector 7 Occ=0.000000D+00 E= 3.974752D-01 + MO Center= 2.6D-15, -2.4D-16, -1.2D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998908 1 N px 4 -0.772878 1 N px + 9 -0.447539 1 N pz 6 0.346271 1 N pz + + Vector 8 Occ=0.000000D+00 E= 3.974752D-01 + MO Center= -1.5D-16, 1.8D-15, -5.8D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.047140 1 N py 5 -0.810195 1 N py + 9 -0.321532 1 N pz 6 0.248776 1 N pz + + Vector 9 Occ=0.000000D+00 E= 4.949162D-01 + MO Center= -4.3D-15, -2.9D-15, -2.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.977206 1 N s 2 -1.288549 1 N s + 10 -0.305879 1 N dxx 13 -0.305879 1 N dyy + 15 -0.305879 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.396055D+00 + MO Center= -9.5D-17, -2.7D-16, 2.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.985209 1 N dzz 13 -0.634561 1 N dyy + 10 -0.350647 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.396055D+00 + MO Center= -1.6D-16, -1.5D-16, 3.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.481857 1 N dyz 11 -0.734364 1 N dxy + 10 0.260506 1 N dxx 12 -0.213463 1 N dxz + 13 -0.192807 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.396055D+00 + MO Center= -1.7D-16, -1.5D-16, 2.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.838104 1 N dxx 13 -0.700234 1 N dyy + 11 0.556761 1 N dxy 12 -0.436031 1 N dxz + 14 -0.276383 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.396055D+00 + MO Center= 1.1D-16, -1.4D-16, -3.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.302332 1 N dxy 14 0.713818 1 N dyz + 12 -0.709180 1 N dxz 10 -0.299614 1 N dxx + 13 0.224227 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.396055D+00 + MO Center= -2.1D-17, 2.9D-17, -7.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.503359 1 N dxz 11 0.669683 1 N dxy + 14 0.467075 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.691380D+00 + MO Center= 2.8D-17, 1.9D-17, 3.0D-18, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.662826 1 N s 10 -1.269169 1 N dxx + 13 -1.269169 1 N dyy 15 -1.269169 1 N dzz + 2 1.190874 1 N s 1 -0.433596 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.404488D+01 + MO Center= -2.1D-19, 4.2D-18, -4.0D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000994 1 N s + + Vector 2 Occ=1.000000D+00 E=-4.994049D-01 + MO Center= 6.3D-16, 4.4D-16, 3.7D-16, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.586132 1 N s 2 0.522132 1 N s + 1 -0.246245 1 N s + + Vector 3 Occ=0.000000D+00 E=-9.396364D-02 + MO Center= 1.6D-16, -2.1D-16, -2.4D-16, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.514050 1 N pz 9 0.367045 1 N pz + 5 0.353457 1 N py 8 0.252377 1 N py + 4 -0.248092 1 N px 7 -0.177144 1 N px + + Vector 4 Occ=0.000000D+00 E=-9.396364D-02 + MO Center= -4.1D-16, 1.9D-16, -2.7D-16, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.543414 1 N px 7 0.388012 1 N px + 6 0.364897 1 N pz 9 0.260546 1 N pz + + Vector 5 Occ=0.000000D+00 E=-9.396364D-02 + MO Center= -2.0D-16, -3.8D-16, 2.8D-16, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.550924 1 N py 8 0.393374 1 N py + 4 0.306399 1 N px 6 -0.230936 1 N pz + 7 0.218777 1 N px 9 -0.164894 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.105835D-01 + MO Center= 1.1D-15, 4.0D-17, 1.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.786408 1 N pz 6 -0.702777 1 N pz + 7 0.691607 1 N px 4 -0.618058 1 N px + + Vector 7 Occ=0.000000D+00 E= 5.105835D-01 + MO Center= 1.3D-16, 2.8D-15, -1.9D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.044575 1 N py 5 -0.933489 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.105835D-01 + MO Center= -1.9D-16, 2.4D-18, 1.7D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.785358 1 N px 4 -0.701838 1 N px + 9 -0.688967 1 N pz 6 0.615698 1 N pz + + Vector 9 Occ=0.000000D+00 E= 6.009321D-01 + MO Center= -1.1D-15, -2.8D-15, -1.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.991786 1 N s 2 -1.286703 1 N s + 10 -0.339483 1 N dxx 13 -0.339483 1 N dyy + 15 -0.339483 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.574596D+00 + MO Center= -2.0D-17, -3.3D-16, -9.4D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.851195 1 N dyy 10 0.787183 1 N dxx + 11 0.480346 1 N dxy 12 -0.195908 1 N dxz + 14 -0.185238 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.574596D+00 + MO Center= 5.3D-17, -2.5D-17, -1.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.236486 1 N dxz 15 -0.647180 1 N dzz + 11 0.427739 1 N dxy 10 0.363774 1 N dxx + 13 0.283405 1 N dyy 14 -0.158616 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.574596D+00 + MO Center= -4.9D-17, 2.7D-17, -9.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.101830 1 N dyz 11 0.799656 1 N dxy + 12 0.642668 1 N dxz 15 0.491692 1 N dzz + 10 -0.291174 1 N dxx 13 -0.200518 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.574596D+00 + MO Center= 2.8D-17, 1.2D-16, -8.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.172070 1 N dxy 12 -0.976224 1 N dxz + 15 -0.397485 1 N dzz 13 0.393255 1 N dyy + 14 0.218898 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.574596D+00 + MO Center= 1.4D-16, -1.4D-16, -4.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.295602 1 N dyz 11 -0.757040 1 N dxy + 15 -0.421077 1 N dzz 10 0.403994 1 N dxx + 12 -0.258243 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.870300D+00 + MO Center= 2.8D-17, 4.4D-19, 3.4D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.613579 1 N s 10 -1.260557 1 N dxx + 13 -1.260557 1 N dyy 15 -1.260557 1 N dzz + 2 1.229330 1 N s 1 -0.434227 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 4 3 6 8 7 9 11 + overlap 1.000 0.998 0.610 0.772 0.742 0.918 0.949 0.960 0.998 0.656 + + + alpha 11 12 13 14 15 + beta 14 10 13 11 15 + overlap 0.931 0.966 0.830 0.692 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7530 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.64E-4 2.65E-4 2.67E-4 4.45E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.82E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 5.40E-2 5.60E-2 5.90E-2 6.00E-2 6.00E-2 6.00E-2 1.00E-2 0.0 0.0 0.0 +dft:xcrho 42 51 60 1.00E-2 1.22E-2 1.40E-2 1.15E-2 1.19E-2 1.23E-2 2.05E-4 0.0 0.0 0.0 +dft:tabcd 42 51 60 1.30E-2 1.45E-2 1.70E-2 1.46E-2 1.51E-2 1.56E-2 2.60E-4 0.0 0.0 0.0 +dft:ebf 42 51 60 8.00E-3 1.00E-2 1.20E-2 7.14E-3 7.37E-3 7.91E-3 1.32E-4 0.0 0.0 0.0 +dft:excf 42 51 60 0.0 7.49E-4 2.00E-3 2.95E-3 3.09E-3 3.25E-3 5.41E-5 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 2.50E-4 1.00E-3 6.10E-4 6.14E-4 6.18E-4 4.75E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.29E-5 4.45E-5 4.82E-5 8.03E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.09E-3 1.09E-3 1.09E-3 9.10E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 4.50E-3 5.00E-3 3.84E-3 3.84E-3 3.84E-3 6.41E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 5.40E-2 5.60E-2 5.90E-2 6.07E-2 6.07E-2 6.07E-2 1.01E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.00E-3 4.00E-3 2.28E-3 2.34E-3 2.37E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 2.75E-3 5.00E-3 4.97E-3 4.99E-3 4.99E-3 4.99E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.20E-2 8.52E-2 9.20E-2 9.37E-2 9.37E-2 9.37E-2 9.37E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.90E-2 9.22E-2 9.90E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F T T F 0.000000 1.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 2.2 + Time prior to 1st pass: 2.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.3774973199 -5.44D+01 3.34D-02 1.06D-01 2.2 + 3.52D-03 8.97D-03 + d= 0,ls=0.0,diis 2 -54.3960875867 -1.86D-02 1.37D-02 4.77D-02 2.2 + 7.80D-03 2.48D-02 + d= 0,ls=0.0,diis 3 -54.4165706347 -2.05D-02 1.01D-03 1.76D-04 2.2 + 3.70D-04 2.51D-05 + d= 0,ls=0.0,diis 4 -54.4166468973 -7.63D-05 4.04D-05 1.12D-06 2.2 + 1.21D-04 3.60D-06 + d= 0,ls=0.0,diis 5 -54.4166480403 -1.14D-06 1.69D-06 4.94D-10 2.2 + 5.11D-07 1.87D-10 + d= 0,ls=0.0,diis 6 -54.4166480405 -2.13D-10 1.34D-07 4.81D-12 2.2 + 5.94D-08 1.60D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.416648040479 + One electron energy = -73.851157410590 + Coulomb energy = 26.014431487748 + Exchange-Corr. energy = -6.579922117637 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999390657 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.410586D+01 + MO Center= 1.3D-17, -6.8D-18, -1.2D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999398 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.014153D-01 + MO Center= 2.3D-16, 4.1D-16, 4.1D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.601672 1 N s 3 0.488287 1 N s + 1 -0.254133 1 N s + + Vector 3 Occ=1.000000D+00 E=-2.771899D-01 + MO Center= -5.6D-16, -1.9D-16, -8.7D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.727928 1 N px 7 0.328237 1 N px + 5 0.240418 1 N py + + Vector 4 Occ=1.000000D+00 E=-2.771899D-01 + MO Center= 2.9D-16, -3.1D-16, -3.3D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.615560 1 N pz 5 0.406647 1 N py + 9 0.277568 1 N pz 4 -0.247866 1 N px + 8 0.183365 1 N py + + Vector 5 Occ=1.000000D+00 E=-2.771899D-01 + MO Center= 1.3D-16, -1.2D-16, 6.0D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.618507 1 N py 6 -0.456909 1 N pz + 8 0.278897 1 N py 9 -0.206029 1 N pz + + Vector 6 Occ=0.000000D+00 E= 3.973052D-01 + MO Center= 3.8D-15, 7.1D-16, 6.1D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.060888 1 N px 4 -0.821153 1 N px + 8 0.207861 1 N py 9 0.187163 1 N pz + 5 -0.160889 1 N py + + Vector 7 Occ=0.000000D+00 E= 3.973052D-01 + MO Center= -1.1D-15, 2.7D-15, 3.6D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.848751 1 N pz 6 -0.656954 1 N pz + 8 0.638588 1 N py 5 -0.494283 1 N py + 7 -0.274857 1 N px 4 0.212746 1 N px + + Vector 8 Occ=0.000000D+00 E= 3.973052D-01 + MO Center= 7.9D-18, 1.9D-16, -2.1D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.867593 1 N py 5 -0.671538 1 N py + 9 -0.669561 1 N pz 6 0.518256 1 N pz + + Vector 9 Occ=0.000000D+00 E= 4.962441D-01 + MO Center= -2.6D-15, -3.6D-15, -4.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.977445 1 N s 2 -1.288181 1 N s + 10 -0.305766 1 N dxx 13 -0.305766 1 N dyy + 15 -0.305766 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.395488D+00 + MO Center= -2.0D-16, 2.8D-16, -6.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.819801 1 N dzz 11 0.611985 1 N dxy + 12 -0.594333 1 N dxz 13 -0.527336 1 N dyy + 14 0.448169 1 N dyz 10 -0.292465 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.395488D+00 + MO Center= -8.8D-18, 1.9D-16, -7.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.728605 1 N dyy 10 0.678707 1 N dxx + 11 -0.677347 1 N dxy 14 0.561078 1 N dyz + 12 0.488259 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.395488D+00 + MO Center= -2.5D-16, -3.4D-17, -2.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.465092 1 N dxy 12 0.598971 1 N dxz + 10 0.382255 1 N dxx 15 -0.289445 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.395488D+00 + MO Center= -1.8D-16, -2.0D-16, 2.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.433762 1 N dyz 12 0.533156 1 N dxz + 13 0.416761 1 N dyy 10 -0.387247 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.395488D+00 + MO Center= 1.5D-16, -7.2D-17, 8.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.328665 1 N dxz 14 -0.641049 1 N dyz + 15 0.490700 1 N dzz 10 -0.397168 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 2.691092D+00 + MO Center= -3.7D-18, 3.3D-18, -1.5D-17, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.663046 1 N s 10 -1.269195 1 N dxx + 13 -1.269195 1 N dyy 15 -1.269195 1 N dzz + 2 1.190815 1 N s 1 -0.433451 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.404972D+01 + MO Center= 5.2D-18, 8.1D-18, -1.6D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001048 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.001102D-01 + MO Center= 4.8D-16, 2.5D-16, 3.9D-16, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.588189 1 N s 2 0.522649 1 N s + 1 -0.246514 1 N s + + Vector 3 Occ=0.000000D+00 E=-9.485763D-02 + MO Center= -3.6D-16, 3.4D-17, 5.4D-17, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.656521 1 N px 7 0.472492 1 N px + + Vector 4 Occ=0.000000D+00 E=-9.485763D-02 + MO Center= 8.2D-17, -3.8D-16, -6.1D-17, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.641803 1 N py 8 0.461899 1 N py + 6 0.189742 1 N pz + + Vector 5 Occ=0.000000D+00 E=-9.485763D-02 + MO Center= 4.3D-17, 1.5D-16, -3.3D-16, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.629962 1 N pz 9 0.453377 1 N pz + 5 -0.184957 1 N py + + Vector 6 Occ=0.000000D+00 E= 5.062976D-01 + MO Center= -2.6D-16, 7.7D-16, -4.6D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.864772 1 N py 5 -0.774816 1 N py + 9 -0.508137 1 N pz 6 0.455279 1 N pz + 7 -0.298035 1 N px 4 0.267032 1 N px + + Vector 7 Occ=0.000000D+00 E= 5.062976D-01 + MO Center= 7.7D-16, -4.4D-17, -5.1D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.861556 1 N px 4 -0.771934 1 N px + 9 -0.591615 1 N pz 6 0.530073 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.062976D-01 + MO Center= 1.3D-15, 1.5D-15, 1.8D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.697601 1 N pz 6 -0.625034 1 N pz + 8 0.586904 1 N py 5 -0.525852 1 N py + 7 0.513571 1 N px 4 -0.460147 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.954973D-01 + MO Center= -1.8D-15, -2.1D-15, -7.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.994636 1 N s 2 -1.284554 1 N s + 10 -0.341881 1 N dxx 13 -0.341881 1 N dyy + 15 -0.341881 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.575733D+00 + MO Center= 1.1D-16, -3.2D-16, -8.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.945100 1 N dyy 15 -0.599077 1 N dzz + 12 0.429951 1 N dxz 10 -0.346023 1 N dxx + 11 -0.224168 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.575733D+00 + MO Center= 2.8D-16, 2.5D-19, -2.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.917036 1 N dxx 15 -0.683832 1 N dzz + 12 0.359099 1 N dxz 11 -0.329553 1 N dxy + 13 -0.233205 1 N dyy 14 0.191077 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.575733D+00 + MO Center= 7.6D-17, 8.4D-17, -1.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.197967 1 N dyz 12 0.853144 1 N dxz + 11 -0.648468 1 N dxy 15 0.372529 1 N dzz + 13 -0.192901 1 N dyy 10 -0.179627 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.575733D+00 + MO Center= -1.1D-17, -2.8D-18, 1.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.317391 1 N dxz 11 1.007686 1 N dxy + 14 -0.468889 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.575733D+00 + MO Center= -4.9D-17, 5.7D-17, -4.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.185412 1 N dxy 14 1.134590 1 N dyz + 12 -0.472035 1 N dxz 15 -0.168014 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.868850D+00 + MO Center= 3.0D-17, 2.3D-18, 4.4D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.609303 1 N s 10 -1.259900 1 N dxx + 13 -1.259900 1 N dyy 15 -1.259900 1 N dzz + 2 1.231356 1 N s 1 -0.434031 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 8 8 6 9 10 + overlap 1.000 0.998 0.899 0.723 0.796 0.689 0.714 0.956 0.998 0.701 + + + alpha 11 12 13 14 15 + beta 11 13 12 13 15 + overlap 0.674 0.727 0.732 0.681 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7531 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.60E-4 2.62E-4 2.65E-4 4.42E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 6 6 6 5.30E-2 5.60E-2 5.80E-2 6.15E-2 6.15E-2 6.15E-2 1.02E-2 0.0 0.0 0.0 +dft:xcrho 42 51 60 1.10E-2 1.12E-2 1.20E-2 1.15E-2 1.18E-2 1.23E-2 2.05E-4 0.0 0.0 0.0 +dft:tabcd 42 51 60 1.40E-2 1.60E-2 1.80E-2 1.43E-2 1.51E-2 1.59E-2 2.65E-4 0.0 0.0 0.0 +dft:ebf 42 51 60 5.00E-3 6.00E-3 7.00E-3 7.10E-3 7.34E-3 7.86E-3 1.31E-4 0.0 0.0 0.0 +dft:excf 42 51 60 2.00E-3 4.00E-3 6.00E-3 3.87E-3 4.07E-3 4.29E-3 7.16E-5 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 6.17E-4 6.17E-4 6.18E-4 4.75E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.34E-5 4.49E-5 4.84E-5 8.07E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.08E-3 1.08E-3 1.08E-3 9.01E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 3.92E-3 3.92E-3 3.92E-3 6.54E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 5.30E-2 5.60E-2 5.80E-2 6.22E-2 6.22E-2 6.22E-2 1.04E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 2.50E-4 1.00E-3 2.25E-3 2.32E-3 2.35E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.25E-3 5.00E-3 4.98E-3 4.99E-3 5.00E-3 5.00E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.50E-2 8.72E-2 9.20E-2 9.54E-2 9.54E-2 9.54E-2 9.54E-2 0.0 0.0 0.0 +dft:total 1 1 1 9.10E-2 9.35E-2 9.80E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.06D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F T T F 0.000000 1.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PKZB metaGGA Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 2.2 + Time prior to 1st pass: 2.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.2781830527 -5.43D+01 3.14D-02 9.66D-02 2.3 + 2.25D-03 2.97D-03 + d= 0,ls=0.0,diis 2 -54.2982600574 -2.01D-02 1.19D-02 3.84D-02 2.3 + 7.08D-03 2.15D-02 + d= 0,ls=0.0,diis 3 -54.3148021286 -1.65D-02 7.93D-04 6.83D-05 2.3 + 8.13D-04 1.20D-04 + d= 0,ls=0.0,diis 4 -54.3148767177 -7.46D-05 2.44D-05 8.56D-07 2.3 + 1.61D-04 6.28D-06 + d= 0,ls=0.0,diis 5 -54.3148784126 -1.69D-06 1.45D-06 4.02D-10 2.3 + 3.69D-07 2.24D-11 + d= 0,ls=0.0,diis 6 -54.3148784127 -1.21D-10 1.07D-07 3.00D-12 2.3 + 4.03D-08 8.30D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.314878412713 + One electron energy = -73.829521674147 + Coulomb energy = 25.989992629414 + Exchange-Corr. energy = -6.475349367980 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999383185 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.408516D+01 + MO Center= 3.0D-18, -1.0D-17, 1.9D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999549 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.076815D-01 + MO Center= 3.9D-16, 4.7D-16, 3.9D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.600364 1 N s 3 0.485156 1 N s + 1 -0.253416 1 N s + + Vector 3 Occ=1.000000D+00 E=-2.732889D-01 + MO Center= -2.5D-16, -1.9D-16, -5.8D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.626720 1 N pz 4 0.351456 1 N px + 5 0.294866 1 N py 9 0.284830 1 N pz + 7 0.159729 1 N px + + Vector 4 Occ=1.000000D+00 E=-2.732889D-01 + MO Center= 1.4D-16, 3.7D-17, -2.9D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.581375 1 N px 5 -0.507586 1 N py + 7 0.264222 1 N px 8 -0.230687 1 N py + + Vector 5 Occ=1.000000D+00 E=-2.732889D-01 + MO Center= -9.4D-17, -1.5D-16, 2.7D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.508582 1 N py 6 -0.450401 1 N pz + 4 0.376468 1 N px 8 0.231139 1 N py + 9 -0.204697 1 N pz 7 0.171096 1 N px + + Vector 6 Occ=0.000000D+00 E= 4.230248D-01 + MO Center= 2.3D-15, 2.3D-16, 9.2D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.089080 1 N px 4 -0.844921 1 N px + + Vector 7 Occ=0.000000D+00 E= 4.230248D-01 + MO Center= -3.7D-16, 1.6D-15, 4.7D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.033998 1 N pz 6 -0.802188 1 N pz + 8 0.356033 1 N py 5 -0.276215 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.230248D-01 + MO Center= -1.9D-16, 1.9D-15, -6.8D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.030129 1 N py 5 -0.799187 1 N py + 9 -0.362347 1 N pz 6 0.281113 1 N pz + + Vector 9 Occ=0.000000D+00 E= 5.167102D-01 + MO Center= -2.0D-15, -3.8D-15, -4.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.968226 1 N s 2 -1.294655 1 N s + 10 -0.298624 1 N dxx 13 -0.298624 1 N dyy + 15 -0.298624 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.411629D+00 + MO Center= -5.7D-17, 2.0D-17, 2.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.991441 1 N dzz 10 -0.564272 1 N dxx + 13 -0.427169 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.411629D+00 + MO Center= -2.4D-16, -1.4D-16, -9.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.952744 1 N dxy 13 -0.697600 1 N dyy + 10 0.638037 1 N dxx 12 0.543757 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.411629D+00 + MO Center= -2.8D-16, -1.2D-16, -1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.399198 1 N dxy 14 0.452557 1 N dyz + 10 -0.443013 1 N dxx 13 0.420013 1 N dyy + 12 -0.301724 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.411629D+00 + MO Center= 3.1D-16, -2.5D-16, -1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.323178 1 N dxz 14 -0.861268 1 N dyz + 13 0.389813 1 N dyy 10 -0.276048 1 N dxx + 11 0.158807 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.411629D+00 + MO Center= -1.1D-16, -2.0D-16, -1.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.428803 1 N dyz 12 0.919452 1 N dxz + 11 -0.322433 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 2.733750D+00 + MO Center= -4.6D-17, 3.2D-17, 1.8D-17, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.674855 1 N s 10 -1.270892 1 N dxx + 13 -1.270892 1 N dyy 15 -1.270892 1 N dzz + 2 1.184439 1 N s 1 -0.433275 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.403308D+01 + MO Center= 9.5D-18, 2.2D-17, 3.3D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001950 1 N s + + Vector 2 Occ=1.000000D+00 E=-4.987351D-01 + MO Center= 3.5D-16, 2.4D-16, 5.1D-16, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.577471 1 N s 2 0.517564 1 N s + 1 -0.243224 1 N s + + Vector 3 Occ=0.000000D+00 E=-7.665766D-02 + MO Center= -5.0D-16, 3.0D-17, -2.3D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.564598 1 N px 7 0.432945 1 N px + 6 0.324761 1 N pz 9 0.249033 1 N pz + + Vector 4 Occ=0.000000D+00 E=-7.665766D-02 + MO Center= 5.5D-17, 5.0D-17, -6.3D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.534836 1 N pz 9 0.410123 1 N pz + 4 -0.292009 1 N px 5 -0.233141 1 N py + 7 -0.223918 1 N px 8 -0.178778 1 N py + + Vector 5 Occ=0.000000D+00 E=-7.665766D-02 + MO Center= 1.5D-16, -3.4D-16, -2.8D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.608182 1 N py 8 0.466366 1 N py + 6 0.184809 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.459948D-01 + MO Center= -1.1D-15, 4.7D-16, 1.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.858918 1 N pz 6 0.785852 1 N pz + 7 0.534065 1 N px 4 -0.488633 1 N px + 8 -0.231541 1 N py 5 0.211845 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.459948D-01 + MO Center= 3.8D-15, 3.1D-15, 1.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.771513 1 N px 4 0.705883 1 N px + 8 -0.619287 1 N py 5 0.566606 1 N py + 9 -0.312774 1 N pz 6 0.286167 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.459948D-01 + MO Center= 9.4D-17, -1.6D-16, 8.9D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.799655 1 N py 5 0.731631 1 N py + 9 0.490926 1 N pz 6 -0.449165 1 N pz + 7 0.442853 1 N px 4 -0.405181 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.259917D-01 + MO Center= -3.0D-15, -3.4D-15, -3.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.003188 1 N s 2 -1.277896 1 N s + 10 -0.348081 1 N dxx 13 -0.348081 1 N dyy + 15 -0.348081 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.613690D+00 + MO Center= -3.6D-17, 5.5D-17, -1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.855937 1 N dzz 12 -0.598179 1 N dxz + 11 0.470634 1 N dxy 14 -0.471118 1 N dyz + 10 -0.442527 1 N dxx 13 -0.413410 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.613690D+00 + MO Center= -6.1D-17, -3.0D-17, 2.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.080154 1 N dxz 14 0.857173 1 N dyz + 11 -0.554192 1 N dxy 15 0.509135 1 N dzz + 10 -0.313167 1 N dxx 13 -0.195969 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.613690D+00 + MO Center= -7.6D-17, 1.4D-16, -4.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.131613 1 N dyz 12 -0.608048 1 N dxz + 13 -0.557377 1 N dyy 10 0.545651 1 N dxx + 11 0.364206 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.613690D+00 + MO Center= 5.6D-17, 1.2D-16, 1.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.865415 1 N dyz 12 -0.706220 1 N dxz + 13 0.679509 1 N dyy 10 -0.636511 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.613690D+00 + MO Center= -3.1D-16, -6.6D-17, 1.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.524426 1 N dxy 12 0.779089 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.962870D+00 + MO Center= 5.3D-18, 9.0D-18, 1.4D-17, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.602540 1 N s 10 -1.258227 1 N dxx + 13 -1.258227 1 N dyy 15 -1.258227 1 N dzz + 2 1.240390 1 N s 1 -0.434140 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 7 6 8 9 10 + overlap 1.000 0.998 0.808 0.802 0.918 0.808 0.882 0.910 0.998 0.828 + + + alpha 11 12 13 14 15 + beta 13 14 12 11 15 + overlap 0.691 0.704 0.820 0.800 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7531 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.60E-4 2.63E-4 2.66E-4 4.44E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.80E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 6 6 6 7.30E-2 7.50E-2 7.70E-2 8.24E-2 8.24E-2 8.24E-2 1.37E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 2.20E-2 2.70E-2 2.90E-2 2.63E-2 2.68E-2 2.81E-2 4.68E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.50E-2 1.72E-2 1.90E-2 1.74E-2 1.79E-2 1.86E-2 3.10E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 4.00E-3 6.00E-3 1.00E-2 7.14E-3 7.35E-3 7.58E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 36 51 60 1.00E-3 5.25E-3 7.00E-3 5.45E-3 5.63E-3 5.87E-3 9.79E-5 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.09E-4 6.12E-4 6.15E-4 4.73E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.22E-5 4.43E-5 4.58E-5 7.63E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.50E-3 2.00E-3 1.09E-3 1.09E-3 1.09E-3 9.10E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 4.75E-3 6.00E-3 3.85E-3 3.85E-3 3.86E-3 6.43E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 7.30E-2 7.57E-2 7.80E-2 8.31E-2 8.31E-2 8.31E-2 1.39E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.75E-3 2.00E-3 2.28E-3 2.36E-3 2.42E-3 2.65E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 2.75E-3 5.00E-3 4.95E-3 4.96E-3 4.97E-3 4.97E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.06D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 1.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + TPSS metaGGA Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 2.4 + Time prior to 1st pass: 2.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.3795563579 -5.44D+01 3.30D-02 1.04D-01 2.4 + 2.50D-03 2.63D-03 + d= 0,ls=0.0,diis 2 -54.4002766687 -2.07D-02 1.26D-02 4.32D-02 2.4 + 7.26D-03 2.38D-02 + d= 0,ls=0.0,diis 3 -54.4190131342 -1.87D-02 5.84D-04 2.40D-05 2.4 + 1.04D-03 1.76D-04 + d= 0,ls=0.0,diis 4 -54.4190885486 -7.54D-05 1.70D-05 2.84D-07 2.4 + 1.59D-04 4.85D-06 + d= 0,ls=0.0,diis 5 -54.4190899072 -1.36D-06 1.59D-06 4.89D-10 2.4 + 2.73D-07 1.09D-10 + d= 0,ls=0.0,diis 6 -54.4190899074 -1.90D-10 5.58D-08 1.02D-12 2.4 + 4.74D-08 6.05D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.419089907386 + One electron energy = -73.869472294765 + Coulomb energy = 26.038827904553 + Exchange-Corr. energy = -6.588445517173 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999396717 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.421322D+01 + MO Center= 1.8D-16, 1.8D-16, 2.0D-16, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999973 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.226425D-01 + MO Center= 1.0D-13, 1.0D-13, 1.0D-13, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.604909 1 N s 3 0.486714 1 N s + 1 -0.253999 1 N s + + Vector 3 Occ=1.000000D+00 E=-2.851458D-01 + MO Center= -6.9D-15, 2.4D-14, 2.2D-14, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.692136 1 N px 7 0.309941 1 N px + 5 -0.281961 1 N py 6 -0.222101 1 N pz + + Vector 4 Occ=1.000000D+00 E=-2.851458D-01 + MO Center= 7.7D-16, 3.9D-14, -6.0D-14, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.729168 1 N pz 9 0.326525 1 N pz + 5 -0.240116 1 N py + + Vector 5 Occ=1.000000D+00 E=-2.851458D-01 + MO Center= -5.0D-14, -1.2D-13, -1.7D-14, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.686095 1 N py 4 0.332099 1 N px + 8 0.307236 1 N py 6 0.163915 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.065058D-01 + MO Center= 1.2D-13, -1.0D-14, -7.6D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.915715 1 N px 4 -0.707348 1 N px + 9 -0.599942 1 N pz 6 0.463428 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.065058D-01 + MO Center= 3.2D-13, -2.0D-13, 5.2D-13, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.884227 1 N pz 6 -0.683025 1 N pz + 7 0.548485 1 N px 4 -0.423680 1 N px + 8 -0.349696 1 N py 5 0.270124 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.065058D-01 + MO Center= 2.1D-13, 8.6D-13, 2.1D-13, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.037389 1 N py 5 -0.801336 1 N py + 7 0.256145 1 N px 9 0.251383 1 N pz + 4 -0.197860 1 N px 6 -0.194182 1 N pz + + Vector 9 Occ=0.000000D+00 E= 5.020378D-01 + MO Center= -6.5D-13, -6.5D-13, -6.5D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.977073 1 N s 2 -1.288041 1 N s + 10 -0.304883 1 N dxx 13 -0.304883 1 N dyy + 15 -0.304883 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.426476D+00 + MO Center= -6.6D-15, -5.4D-16, -2.0D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.963800 1 N dzz 10 -0.577912 1 N dxx + 13 -0.385888 1 N dyy 12 0.338007 1 N dxz + 14 -0.186715 1 N dyz 11 0.165176 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.426476D+00 + MO Center= -8.6D-15, 3.3D-15, -1.5D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.539843 1 N dxz 14 -0.628574 1 N dyz + 11 -0.248052 1 N dxy 10 0.221708 1 N dxx + 15 -0.189571 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.426476D+00 + MO Center= -7.7D-15, -1.6D-14, 2.5D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.488512 1 N dxy 14 -0.830813 1 N dyz + 12 -0.168140 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.426476D+00 + MO Center= -1.5D-14, -2.2D-14, -1.9D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.315707 1 N dyz 11 0.832994 1 N dxy + 12 0.694862 1 N dxz 13 0.173129 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.426476D+00 + MO Center= -1.1D-14, -1.4D-14, 2.2D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.904916 1 N dyy 10 -0.764513 1 N dxx + 14 -0.385612 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.739485D+00 + MO Center= 2.4D-15, 2.3D-15, 2.3D-15, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.663945 1 N s 10 -1.269404 1 N dxx + 13 -1.269404 1 N dyy 15 -1.269404 1 N dzz + 2 1.189332 1 N s 1 -0.432271 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.414555D+01 + MO Center= 2.3D-16, 2.4D-16, 2.5D-16, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002277 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.070841D-01 + MO Center= 2.3D-13, 2.3D-13, 2.3D-13, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.574150 1 N s 2 0.518329 1 N s + 1 -0.242845 1 N s + + Vector 3 Occ=0.000000D+00 E=-8.340418D-02 + MO Center= -8.3D-15, 4.6D-14, 4.7D-14, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.570276 1 N px 7 0.433018 1 N px + 6 -0.233847 1 N pz 5 -0.221875 1 N py + 9 -0.177563 1 N pz 8 -0.168472 1 N py + + Vector 4 Occ=0.000000D+00 E=-8.340418D-02 + MO Center= 1.1D-14, 9.5D-14, -7.7D-14, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.556771 1 N pz 9 0.422764 1 N pz + 5 -0.330429 1 N py 8 -0.250899 1 N py + + Vector 5 Occ=0.000000D+00 E=-8.340418D-02 + MO Center= -1.7D-13, -3.0D-13, -1.3D-13, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.520304 1 N py 8 0.395074 1 N py + 4 0.306533 1 N px 6 0.253868 1 N pz + 7 0.232755 1 N px 9 0.192765 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.382650D-01 + MO Center= 8.9D-13, -9.4D-14, -1.2D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.023956 1 N px 4 0.933803 1 N px + + Vector 7 Occ=0.000000D+00 E= 5.382650D-01 + MO Center= 1.0D-14, -1.6D-13, 2.0D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.817395 1 N pz 6 0.745429 1 N pz + 8 0.639744 1 N py 5 -0.583419 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.382650D-01 + MO Center= 3.0D-13, 1.5D-12, 1.1D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.811696 1 N py 5 0.740232 1 N py + 9 -0.625851 1 N pz 6 0.570749 1 N pz + 7 -0.170062 1 N px 4 0.155089 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.130106D-01 + MO Center= -1.2D-12, -1.2D-12, -1.2D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.004272 1 N s 2 -1.276973 1 N s + 10 -0.348401 1 N dxx 13 -0.348401 1 N dyy + 15 -0.348401 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.604633D+00 + MO Center= -4.3D-14, -1.9D-14, -1.8D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.957516 1 N dyz 12 0.783455 1 N dxz + 10 0.636569 1 N dxx 13 -0.487307 1 N dyy + 11 0.373399 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.604633D+00 + MO Center= -2.0D-14, -6.5D-15, -3.1D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.967569 1 N dxy 15 0.658108 1 N dzz + 10 -0.648085 1 N dxx 12 0.553106 1 N dxz + 14 0.226808 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.604633D+00 + MO Center= -1.5D-14, -4.3D-14, -2.1D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.792122 1 N dyy 11 0.759176 1 N dxy + 15 -0.733748 1 N dzz 12 0.244855 1 N dxz + 14 0.158724 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.604633D+00 + MO Center= -1.7D-14, 1.0D-14, -1.1D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.418444 1 N dxz 11 -0.770488 1 N dxy + 14 -0.560991 1 N dyz 13 0.157684 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.604633D+00 + MO Center= -3.0D-15, -3.9D-14, -1.7D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.300698 1 N dyz 11 -0.868552 1 N dxy + 10 -0.397828 1 N dxx 13 0.331828 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.952735D+00 + MO Center= 6.5D-15, 6.4D-15, 6.5D-15, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.602374 1 N s 10 -1.258136 1 N dxx + 13 -1.258136 1 N dyy 15 -1.258136 1 N dzz + 2 1.241017 1 N s 1 -0.433659 1 N s + alpha - beta orbital overlaps ----------------------------- @@ -36376,6361 +12543,136 @@ set dft:direct F alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 11 - overlap 1.000 0.999 0.967 0.912 0.925 0.989 0.988 0.991 0.998 0.892 + overlap 1.000 0.998 0.987 0.967 0.970 0.895 0.844 0.906 0.998 0.777 alpha 11 12 13 14 15 - beta 10 12 14 13 15 - overlap 0.985 0.884 0.949 0.965 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7527 (Exact = 3.7500) - - - Task times cpu: 0.6s wall: 0.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 PW6B95 (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 69.7 - Time prior to 1st pass: 69.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.6129725211 -5.46D+01 3.15D-02 1.22D-01 69.9 - 3.28D-03 5.24D-03 - d= 0,ls=0.0,diis 2 -54.6489513911 -3.60D-02 9.14D-03 2.58D-02 70.0 - 6.70D-03 1.95D-02 - d= 0,ls=0.0,diis 3 -54.6605696711 -1.16D-02 5.27D-04 2.00D-05 70.2 - 1.29D-03 1.93D-04 - d= 0,ls=0.0,diis 4 -54.6606603915 -9.07D-05 5.43D-05 2.49D-07 70.3 - 1.14D-04 1.57D-06 - d= 0,ls=0.0,diis 5 -54.6606610839 -6.92D-07 3.19D-06 1.66D-09 70.5 - 1.07D-06 1.98D-10 - - - Total DFT energy = -54.660661083895 - One electron energy = -73.968729991347 - Coulomb energy = 26.156899309422 - Exchange-Corr. energy = -6.848830401969 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999432885 - - Total iterative time = 0.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.458313D+01 - MO Center= 7.5D-18, -5.8D-19, 3.2D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000268 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.418134D-01 - MO Center= -5.7D-16, -4.9D-16, -5.4D-16, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.607074 1 N s 3 0.477175 1 N s - 1 -0.253092 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.763214D-01 - MO Center= -1.1D-17, -2.2D-16, -6.6D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.626763 1 N py 4 -0.462405 1 N px - 8 0.269408 1 N py 7 -0.198760 1 N px - - Vector 4 Occ=1.000000D+00 E=-3.763214D-01 - MO Center= 4.7D-16, 2.6D-16, -7.9D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.633602 1 N px 5 0.468076 1 N py - 7 0.272348 1 N px 8 0.201198 1 N py - - Vector 5 Occ=1.000000D+00 E=-3.763214D-01 - MO Center= -1.0D-16, -2.4D-17, 3.4D-16, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.778870 1 N pz 9 0.334790 1 N pz - - Vector 6 Occ=0.000000D+00 E= 4.369206D-01 - MO Center= -9.3D-16, -9.0D-16, 2.9D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.782717 1 N px 8 0.747624 1 N py - 4 -0.597468 1 N px 5 -0.570681 1 N py - 9 -0.201580 1 N pz 6 0.153871 1 N pz - - Vector 7 Occ=0.000000D+00 E= 4.369206D-01 - MO Center= 3.7D-16, -4.4D-16, -2.7D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.765642 1 N py 7 -0.597840 1 N px - 5 -0.584434 1 N py 9 0.518269 1 N pz - 4 0.456346 1 N px 6 -0.395608 1 N pz - - Vector 8 Occ=0.000000D+00 E= 4.369206D-01 - MO Center= -1.0D-15, 5.3D-16, -1.9D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.950255 1 N pz 6 -0.725354 1 N pz - 7 0.492102 1 N px 4 -0.375634 1 N px - 8 -0.258986 1 N py 5 0.197690 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.304487D-01 - MO Center= 1.7D-15, 5.6D-16, 1.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.988883 1 N s 2 -1.278678 1 N s - 10 -0.312684 1 N dxx 13 -0.312684 1 N dyy - 15 -0.312684 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.450696D+00 - MO Center= -7.2D-18, -7.1D-17, 2.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.692235 1 N dxy 12 -0.294759 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.450696D+00 - MO Center= -2.7D-17, -2.2D-16, 1.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.712750 1 N dyz 11 -0.154145 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.450696D+00 - MO Center= 6.5D-17, 1.2D-17, 5.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.704433 1 N dxz 11 0.295924 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.450696D+00 - MO Center= 5.6D-17, -1.6D-16, -7.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.985987 1 N dyy 10 -0.545773 1 N dxx - 15 -0.440214 1 N dzz 14 0.209987 1 N dyz - 11 0.156566 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.450696D+00 - MO Center= -1.2D-16, -1.1D-17, -2.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.896935 1 N dzz 10 0.829333 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 2.776268D+00 - MO Center= -9.0D-19, -2.9D-17, -5.5D-18, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.652595 1 N s 10 -1.267500 1 N dxx - 13 -1.267500 1 N dyy 15 -1.267500 1 N dzz - 2 1.198300 1 N s 1 -0.432526 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.452137D+01 - MO Center= 3.8D-18, -2.2D-18, -2.2D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001893 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.280763D-01 - MO Center= 2.1D-16, 2.1D-16, 3.2D-16, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.570147 1 N s 2 0.528555 1 N s - 1 -0.244197 1 N s - - Vector 3 Occ=0.000000D+00 E=-8.529861D-02 - MO Center= 1.5D-17, -3.8D-16, -8.2D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.632318 1 N py 8 0.512725 1 N py - - Vector 4 Occ=0.000000D+00 E=-8.529861D-02 - MO Center= -8.9D-17, -1.1D-17, -3.3D-16, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.632436 1 N pz 9 0.512820 1 N pz - - Vector 5 Occ=0.000000D+00 E=-8.529861D-02 - MO Center= -4.1D-16, -5.6D-17, 1.1D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.637132 1 N px 7 0.516628 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.349196D-01 - MO Center= -3.0D-18, 3.3D-17, -2.2D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.025961 1 N py 5 0.956274 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.349196D-01 - MO Center= -8.5D-17, -1.1D-17, 1.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -1.011361 1 N px 4 0.942666 1 N px - 9 0.174798 1 N pz 6 -0.162925 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.349196D-01 - MO Center= -7.8D-18, 9.8D-18, -9.4D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.014446 1 N pz 6 0.945542 1 N pz - 7 -0.173070 1 N px 4 0.161315 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.981465D-01 - MO Center= 1.6D-16, -6.0D-19, 9.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.995561 1 N s 2 -1.283268 1 N s - 10 -0.339478 1 N dxx 13 -0.339478 1 N dyy - 15 -0.339478 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.584724D+00 - MO Center= -6.1D-17, -2.2D-16, -9.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.197022 1 N dyz 12 -1.023080 1 N dxz - 11 0.719887 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.584724D+00 - MO Center= -2.1D-16, -2.1D-17, 5.8D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.310928 1 N dxy 12 1.111340 1 N dxz - 14 0.162866 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.584724D+00 - MO Center= -9.1D-17, 1.7D-16, 2.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.239724 1 N dyz 11 -0.870653 1 N dxy - 12 0.835630 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.584724D+00 - MO Center= -7.4D-17, 1.3D-16, -1.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.990764 1 N dyy 10 -0.592186 1 N dxx - 15 -0.398578 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.584724D+00 - MO Center= 5.5D-17, 3.4D-18, 5.2D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.916422 1 N dzz 10 -0.800755 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 2.890968D+00 - MO Center= 5.6D-17, 1.4D-17, 6.7D-20, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.614638 1 N s 10 -1.260575 1 N dxx - 13 -1.260575 1 N dyy 15 -1.260575 1 N dzz - 2 1.230167 1 N s 1 -0.433594 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 7 6 8 9 11 - overlap 1.000 0.999 0.772 0.805 0.953 0.772 0.721 0.906 0.998 0.644 - - - alpha 11 12 13 14 15 - beta 12 11 13 14 15 - overlap 0.749 0.762 0.985 0.996 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7529 (Exact = 3.7500) - - - Task times cpu: 0.8s wall: 0.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.46000000 Hartree-Fock Exchange - 1.00000000 PWB6K (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 70.5 - Time prior to 1st pass: 70.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5777414317 -5.46D+01 2.87D-02 1.19D-01 70.7 - 2.90D-03 3.52D-03 - d= 0,ls=0.0,diis 2 -54.6188192773 -4.11D-02 6.23D-03 1.38D-02 70.8 - 6.16D-03 1.57D-02 - d= 0,ls=0.0,diis 3 -54.6258096523 -6.99D-03 7.62D-04 5.04D-05 71.0 - 1.76D-03 3.49D-04 - d= 0,ls=0.0,diis 4 -54.6259822444 -1.73D-04 9.56D-05 1.19D-06 71.1 - 1.39D-04 1.70D-06 - d= 0,ls=0.0,diis 5 -54.6259835056 -1.26D-06 6.65D-06 8.10D-09 71.3 - 1.11D-06 2.81D-10 - d= 0,ls=0.0,diis 6 -54.6259835080 -2.45D-09 1.31D-07 2.56D-12 71.5 - 7.84D-08 8.29D-13 - - - Total DFT energy = -54.625983508044 - One electron energy = -73.979162503739 - Coulomb energy = 26.170950259860 - Exchange-Corr. energy = -6.817771264166 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999437418 - - Total iterative time = 0.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.485535D+01 - MO Center= -1.2D-18, -4.3D-18, -1.5D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000585 1 N s - - Vector 2 Occ=1.000000D+00 E=-9.234979D-01 - MO Center= 2.2D-17, -6.6D-17, 1.1D-16, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.609080 1 N s 3 0.469778 1 N s - 1 -0.252546 1 N s - - Vector 3 Occ=1.000000D+00 E=-4.272456D-01 - MO Center= -1.2D-16, 9.5D-17, -1.6D-16, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.608535 1 N pz 4 0.499401 1 N px - 9 0.260161 1 N pz 7 0.213504 1 N px - - Vector 4 Occ=1.000000D+00 E=-4.272456D-01 - MO Center= 1.7D-17, -2.1D-17, -2.1D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.527733 1 N px 5 -0.430749 1 N py - 6 -0.397704 1 N pz 7 0.225616 1 N px - 8 -0.184154 1 N py 9 -0.170026 1 N pz - - Vector 5 Occ=1.000000D+00 E=-4.272456D-01 - MO Center= -3.8D-17, 6.7D-17, -8.1D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.658917 1 N py 4 0.307102 1 N px - 6 -0.306157 1 N pz 8 0.281700 1 N py - - Vector 6 Occ=0.000000D+00 E= 4.737862D-01 - MO Center= -6.3D-18, 1.3D-16, 3.3D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.053986 1 N pz 6 -0.803281 1 N pz - 8 0.318241 1 N py 5 -0.242543 1 N py - - Vector 7 Occ=0.000000D+00 E= 4.737862D-01 - MO Center= 9.5D-17, 2.9D-16, -9.4D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.991425 1 N py 5 -0.755601 1 N py - 7 0.366004 1 N px 9 -0.310275 1 N pz - 4 -0.278945 1 N px 6 0.236472 1 N pz - - Vector 8 Occ=0.000000D+00 E= 4.737862D-01 - MO Center= -1.2D-15, 4.2D-16, -1.7D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.038367 1 N px 4 -0.791377 1 N px - 8 -0.359099 1 N py 5 0.273683 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.661222D-01 - MO Center= 1.0D-15, -7.3D-16, -2.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.998902 1 N s 2 -1.270659 1 N s - 10 -0.319388 1 N dxx 13 -0.319388 1 N dyy - 15 -0.319388 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.505109D+00 - MO Center= 1.9D-17, -1.8D-16, -1.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.280680 1 N dyz 11 1.008733 1 N dxy - 12 -0.545691 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.505109D+00 - MO Center= -7.1D-17, -2.9D-17, -1.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.903356 1 N dzz 10 -0.677339 1 N dxx - 12 0.448168 1 N dxz 14 0.286611 1 N dyz - 11 -0.255250 1 N dxy 13 -0.226017 1 N dyy - - Vector 12 Occ=0.000000D+00 E= 1.505109D+00 - MO Center= -6.4D-17, 2.1D-17, 2.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.414400 1 N dxz 14 0.652783 1 N dyz - 13 0.387672 1 N dyy 15 -0.363403 1 N dzz - - Vector 13 Occ=0.000000D+00 E= 1.505109D+00 - MO Center= 8.6D-17, -4.4D-17, -4.2D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.381949 1 N dxy 14 -0.922749 1 N dyz - 12 0.389461 1 N dxz 10 -0.159028 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.505109D+00 - MO Center= 1.2D-16, -1.2D-16, 5.2D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.885129 1 N dyy 10 -0.716564 1 N dxx - 12 -0.590897 1 N dxz 15 -0.168566 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.858663D+00 - MO Center= 3.1D-17, 9.9D-18, 4.4D-17, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.642594 1 N s 10 -1.265817 1 N dxx - 13 -1.265817 1 N dyy 15 -1.265817 1 N dzz - 2 1.205789 1 N s 1 -0.432427 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.478680D+01 - MO Center= 4.4D-18, -1.4D-18, -4.4D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.002445 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.678304D-01 - MO Center= 1.7D-16, 1.3D-16, 1.4D-16, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.569090 1 N s 2 0.525082 1 N s - 1 -0.242481 1 N s - - Vector 3 Occ=0.000000D+00 E=-3.902324D-02 - MO Center= -5.8D-17, -1.2D-17, -6.7D-18, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.505889 1 N pz 9 0.472321 1 N pz - 4 -0.310644 1 N px 7 -0.290032 1 N px - - Vector 4 Occ=0.000000D+00 E=-3.902324D-02 - MO Center= -9.7D-17, 2.5D-17, -7.8D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509259 1 N px 7 0.475467 1 N px - 6 0.313025 1 N pz 9 0.292254 1 N pz - - Vector 5 Occ=0.000000D+00 E=-3.902324D-02 - MO Center= -8.4D-17, -3.6D-17, 2.5D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.593648 1 N py 8 0.554257 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.886435D-01 - MO Center= -7.1D-17, 4.9D-16, -5.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.727539 1 N pz 6 -0.710923 1 N pz - 8 -0.690270 1 N py 5 0.674506 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.886435D-01 - MO Center= 6.4D-16, -7.1D-16, -7.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.626488 1 N pz 6 0.612181 1 N pz - 8 -0.585100 1 N py 5 0.571738 1 N py - 7 0.529681 1 N px 4 -0.517585 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.886435D-01 - MO Center= -4.0D-15, -2.1D-15, -1.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.851600 1 N px 4 0.832152 1 N px - 8 -0.443371 1 N py 5 0.433245 1 N py - 9 -0.305928 1 N pz 6 0.298942 1 N pz - - Vector 9 Occ=0.000000D+00 E= 6.309783D-01 - MO Center= 3.4D-15, 2.3D-15, 2.7D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.004686 1 N s 2 -1.276353 1 N s - 10 -0.347040 1 N dxx 13 -0.347040 1 N dyy - 15 -0.347040 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.643059D+00 - MO Center= 2.9D-17, -1.7D-16, 1.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.424357 1 N dxz 11 -0.913466 1 N dxy - 14 -0.368576 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.643059D+00 - MO Center= -2.2D-16, -1.5D-17, -8.2D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.370640 1 N dxy 12 0.940689 1 N dxz - 14 0.271696 1 N dyz 15 0.231937 1 N dzz - - Vector 12 Occ=0.000000D+00 E= 1.643059D+00 - MO Center= -3.1D-17, 1.8D-16, 6.2D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.022408 1 N dyz 13 0.764578 1 N dyy - 15 -0.566821 1 N dzz 12 0.247297 1 N dxz - 10 -0.197757 1 N dxx - - Vector 13 Occ=0.000000D+00 E= 1.643059D+00 - MO Center= -8.8D-17, -1.9D-16, -1.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.203420 1 N dyz 15 0.642777 1 N dzz - 11 -0.532122 1 N dxy 13 -0.402395 1 N dyy - 10 -0.240382 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.643059D+00 - MO Center= -5.1D-17, -1.0D-17, -1.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.945181 1 N dxx 14 0.544789 1 N dyz - 13 -0.485349 1 N dyy 15 -0.459832 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.962827D+00 - MO Center= 2.6D-17, -3.0D-18, 6.7D-18, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.603667 1 N s 10 -1.258515 1 N dxx - 13 -1.258515 1 N dyy 15 -1.258515 1 N dzz - 2 1.238808 1 N s 1 -0.433581 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 7 6 8 9 10 - overlap 1.000 0.998 0.923 0.695 0.750 0.731 0.771 0.660 0.998 0.722 - - - alpha 11 12 13 14 15 - beta 13 12 11 14 15 - overlap 0.708 0.675 0.698 0.718 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7533 (Exact = 3.7500) - - - Task times cpu: 1.0s wall: 1.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.61441290 Hartree-Fock Exchange - 1.00000000 DLDF (K Pernal, R Podeszwa, K Patkowski, K Szalewicz, Phys.Rev.Lett. 103, 263201 (2009) doi:10.1103/PhysRevLett.103.263201) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 71.5 - Time prior to 1st pass: 71.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.9142940138 -5.49D+01 2.78D-02 1.26D-01 71.6 - 6.86D-03 1.24D-02 - d= 0,ls=0.0,diis 2 -54.9639330865 -4.96D-02 4.25D-03 8.21D-03 71.8 - 6.55D-03 1.52D-02 - d= 0,ls=0.0,diis 3 -54.9687527439 -4.82D-03 9.76D-04 1.14D-04 71.9 - 1.04D-03 1.49D-04 - d= 0,ls=0.0,diis 4 -54.9688613906 -1.09D-04 8.47D-06 3.97D-08 72.1 - 4.10D-05 7.38D-07 - d= 0,ls=0.0,diis 5 -54.9688615083 -1.18D-07 1.05D-06 3.43D-10 72.2 - 1.84D-06 3.51D-10 - - - Total DFT energy = -54.968861508284 - One electron energy = -74.016187873206 - Coulomb energy = 26.219147524081 - Exchange-Corr. energy = -7.171821159158 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999459191 - - Total iterative time = 0.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.508125D+01 - MO Center= 3.7D-17, 4.5D-17, 5.3D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001313 1 N s - - Vector 2 Occ=1.000000D+00 E=-9.905608D-01 - MO Center= 3.8D-14, 3.8D-14, 3.8D-14, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.614466 1 N s 3 0.460417 1 N s - 1 -0.251919 1 N s - - Vector 3 Occ=1.000000D+00 E=-4.716045D-01 - MO Center= -3.1D-14, -5.0D-14, -2.7D-14, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.595614 1 N py 4 0.393664 1 N px - 6 0.346431 1 N pz 8 0.248410 1 N py - 7 0.164183 1 N px - - Vector 4 Occ=1.000000D+00 E=-4.716045D-01 - MO Center= 4.2D-16, 9.0D-15, 8.7D-15, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.685634 1 N px 5 -0.299013 1 N py - 7 0.285954 1 N px 6 -0.265026 1 N pz - - Vector 5 Occ=1.000000D+00 E=-4.716045D-01 - MO Center= 4.9D-15, 1.6D-14, -7.7D-15, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.662939 1 N pz 5 -0.430786 1 N py - 9 0.276489 1 N pz 8 -0.179666 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.010533D-01 - MO Center= 4.5D-14, -2.8D-14, -2.9D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.948349 1 N px 4 -0.717664 1 N px - 8 -0.562212 1 N py 5 0.425455 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.010533D-01 - MO Center= 1.2D-13, 2.1D-13, 9.7D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.947305 1 N py 5 -0.716874 1 N py - 7 0.563726 1 N px 4 -0.426601 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.010533D-01 - MO Center= 1.3D-15, -9.9D-15, 1.6D-13, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.101492 1 N pz 6 -0.833555 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.903278D-01 - MO Center= -1.7D-13, -1.7D-13, -1.6D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.006456 1 N s 2 -1.263890 1 N s - 10 -0.323584 1 N dxx 13 -0.323584 1 N dyy - 15 -0.323584 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.530273D+00 - MO Center= -4.8D-15, 2.1D-16, -1.8D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.230440 1 N dxy 12 -1.019747 1 N dxz - 14 0.661421 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.530273D+00 - MO Center= -5.7D-15, -5.2D-15, -5.8D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.335584 1 N dxz 11 1.091114 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.530273D+00 - MO Center= -7.3D-16, -6.0D-15, -3.0D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.587794 1 N dyz 11 -0.536639 1 N dxy - 12 0.398655 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.530273D+00 - MO Center= -1.4D-15, -2.4D-15, -7.3D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.991781 1 N dzz 13 -0.585437 1 N dyy - 10 -0.406344 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.530273D+00 - MO Center= -6.6D-15, -5.4D-15, -1.1D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.909238 1 N dxx 13 -0.798453 1 N dyy - 14 -0.151489 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.884896D+00 - MO Center= 1.3D-15, 1.3D-15, 1.3D-15, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.636014 1 N s 10 -1.264735 1 N dxx - 13 -1.264735 1 N dyy 15 -1.264735 1 N dzz - 2 1.210160 1 N s 1 -0.431363 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.504137D+01 - MO Center= 6.0D-17, 4.4D-17, 4.6D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.002588 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.269319D-01 - MO Center= -4.0D-14, -4.0D-14, -4.0D-14, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.618040 1 N s 2 0.516667 1 N s - 1 -0.245654 1 N s - - Vector 3 Occ=0.000000D+00 E=-5.259022D-02 - MO Center= 7.7D-16, 9.4D-16, 1.1D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.487124 1 N px 4 0.430339 1 N px - 9 -0.343448 1 N pz 6 -0.303411 1 N pz - - Vector 4 Occ=0.000000D+00 E=-5.259022D-02 - MO Center= 9.4D-16, 8.7D-16, 9.8D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.479448 1 N py 5 0.423558 1 N py - 9 -0.365112 1 N pz 6 -0.322550 1 N pz - - Vector 5 Occ=0.000000D+00 E=-5.259022D-02 - MO Center= 6.6D-14, 6.6D-14, 6.6D-14, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.354807 1 N px 8 0.354083 1 N py - 9 0.353616 1 N pz 4 0.313447 1 N px - 5 0.312807 1 N py 6 0.312394 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.461101D-01 - MO Center= 1.1D-13, -5.7D-14, -7.9D-15, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.899356 1 N px 7 -0.862648 1 N px - 5 -0.469257 1 N py 8 0.450103 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.461101D-01 - MO Center= 1.6D-13, 3.2D-13, -8.2D-14, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.885038 1 N py 8 -0.848914 1 N py - 4 0.445555 1 N px 7 -0.427369 1 N px - 6 -0.226671 1 N pz 9 0.217419 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.461101D-01 - MO Center= 7.1D-14, 7.6D-14, 4.4D-13, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.988769 1 N pz 9 -0.948412 1 N pz - 5 0.172328 1 N py 8 -0.165295 1 N py - 4 0.160715 1 N px 7 -0.154156 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.564270D-01 - MO Center= -3.7D-13, -3.7D-13, -3.7D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.005154 1 N s 2 -1.276958 1 N s - 10 -0.354898 1 N dxx 13 -0.354898 1 N dyy - 15 -0.354898 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.638480D+00 - MO Center= -1.0D-15, -1.4D-15, -9.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.415019 1 N dxy 14 0.730992 1 N dyz - 12 0.670731 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.638480D+00 - MO Center= 1.9D-16, -5.7D-16, -6.8D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.466724 1 N dyz 12 -0.769403 1 N dxz - 11 -0.407530 1 N dxy 13 0.173718 1 N dyy - - Vector 12 Occ=0.000000D+00 E= 1.638480D+00 - MO Center= -7.7D-16, -3.4D-16, 4.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.390269 1 N dxz 11 -0.910329 1 N dxy - 14 0.484667 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.638480D+00 - MO Center= -9.9D-17, -4.9D-16, -1.1D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.963837 1 N dzz 13 -0.681589 1 N dyy - 10 -0.282248 1 N dxx 14 0.223403 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.638480D+00 - MO Center= -9.7D-16, -7.6D-16, 1.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.953950 1 N dxx 13 -0.709254 1 N dyy - 15 -0.244697 1 N dzz 14 0.171936 1 N dyz - 12 -0.153601 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 2.893285D+00 - MO Center= 2.1D-16, 2.2D-16, 2.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.584853 1 N s 10 -1.256155 1 N dxx - 13 -1.256155 1 N dyy 15 -1.256155 1 N dzz - 2 1.241717 1 N s 1 -0.431347 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 8 9 12 - overlap 1.000 0.997 0.937 0.927 0.904 0.962 0.927 0.929 0.997 0.738 - - - alpha 11 12 13 14 15 - beta 10 11 13 14 15 - overlap 0.826 0.729 0.970 0.958 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7560 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 FT97 (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 72.2 - Time prior to 1st pass: 72.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5212419174 -5.45D+01 3.66D-02 1.28D-01 72.4 - 2.82D-03 4.98D-03 - d= 0,ls=0.0,diis 2 -54.5511409646 -2.99D-02 1.37D-02 4.60D-02 72.5 - 7.47D-03 2.65D-02 - d= 0,ls=0.0,diis 3 -54.5722602456 -2.11D-02 1.17D-03 1.58D-04 72.6 - 2.51D-03 5.46D-04 - d= 0,ls=0.0,diis 4 -54.5726397544 -3.80D-04 2.25D-04 1.96D-06 72.8 - 8.24D-04 3.21D-05 - d= 0,ls=0.0,diis 5 -54.5726607781 -2.10D-05 1.99D-05 2.61D-08 72.9 - 5.63D-05 1.26D-07 - d= 0,ls=0.0,diis 6 -54.5726608576 -7.95D-08 3.29D-07 1.40D-11 73.0 - 3.23D-06 3.15D-09 - - - Total DFT energy = -54.572660857554 - One electron energy = -73.928638553613 - Coulomb energy = 26.113473923007 - Exchange-Corr. energy = -6.757496226948 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999452603 - - Total iterative time = 0.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.409301D+01 - MO Center= -2.2D-16, 3.2D-16, -4.8D-16, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999659 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.325782D-01 - MO Center= -2.2D-13, 2.0D-13, -3.0D-13, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.621060 1 N s 3 0.462337 1 N s - 1 -0.255063 1 N s - - Vector 3 Occ=1.000000D+00 E=-2.971661D-01 - MO Center= 1.1D-13, -2.6D-13, -2.3D-15, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.706512 1 N py 4 -0.343872 1 N px - 8 0.296788 1 N py - - Vector 4 Occ=1.000000D+00 E=-2.971661D-01 - MO Center= 2.2D-14, 9.2D-14, 2.4D-13, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.759796 1 N pz 9 0.319171 1 N pz - 5 0.176002 1 N py - - Vector 5 Occ=1.000000D+00 E=-2.971661D-01 - MO Center= 9.1D-15, 4.6D-14, -5.6D-14, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.700013 1 N px 5 0.312137 1 N py - 7 0.294058 1 N px 6 -0.200294 1 N pz - - Vector 6 Occ=0.000000D+00 E= 4.000872D-01 - MO Center= -1.9D-13, 1.2D-12, 1.4D-13, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.082512 1 N py 5 -0.820876 1 N py - 7 -0.171680 1 N px - - Vector 7 Occ=0.000000D+00 E= 4.000872D-01 - MO Center= -2.7D-14, 1.9D-13, -1.8D-12, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.096041 1 N pz 6 -0.831135 1 N pz - - Vector 8 Occ=0.000000D+00 E= 4.000872D-01 - MO Center= -1.0D-12, -1.7D-13, 2.0D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.089188 1 N px 4 -0.825938 1 N px - 8 0.172641 1 N py - - Vector 9 Occ=0.000000D+00 E= 4.868348D-01 - MO Center= 1.2D-12, -1.2D-12, 1.6D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.976670 1 N s 2 -1.284900 1 N s - 10 -0.300064 1 N dxx 13 -0.300064 1 N dyy - 15 -0.300064 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.375645D+00 - MO Center= 2.6D-14, -4.6D-14, 4.4D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.313316 1 N dyz 11 0.761888 1 N dxy - 12 -0.558438 1 N dxz 13 -0.353512 1 N dyy - 10 0.221370 1 N dxx - - Vector 11 Occ=0.000000D+00 E= 1.375645D+00 - MO Center= 2.7D-14, -2.7D-14, 2.5D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.875960 1 N dxy 12 0.674208 1 N dxz - 14 -0.668108 1 N dyz 13 -0.596370 1 N dyy - 15 0.555477 1 N dzz - - Vector 12 Occ=0.000000D+00 E= 1.375645D+00 - MO Center= 4.2D-14, -1.9D-14, 3.9D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.977625 1 N dxz 10 0.762761 1 N dxx - 15 -0.456903 1 N dzz 11 -0.412620 1 N dxy - 14 0.325216 1 N dyz 13 -0.305858 1 N dyy - - Vector 13 Occ=0.000000D+00 E= 1.375645D+00 - MO Center= -3.8D-15, -7.9D-16, 2.7D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.108024 1 N dxy 15 -0.680738 1 N dzz - 14 -0.549192 1 N dyz 13 0.350023 1 N dyy - 10 0.330715 1 N dxx 12 -0.282994 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.375645D+00 - MO Center= 5.0D-15, 6.9D-15, 3.0D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.094419 1 N dxz 14 0.649195 1 N dyz - 13 0.550732 1 N dyy 10 -0.508081 1 N dxx - 11 0.504231 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 2.704558D+00 - MO Center= -7.2D-15, 5.6D-15, -8.0D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.671360 1 N s 10 -1.270550 1 N dxx - 13 -1.270550 1 N dyy 15 -1.270550 1 N dzz - 2 1.184392 1 N s 1 -0.432495 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.405999D+01 - MO Center= -1.6D-16, 1.4D-15, 1.3D-15, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001224 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.413419D-01 - MO Center= -2.5D-13, -8.6D-14, -6.2D-13, r^2= 6.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.587073 1 N s 2 0.466978 1 N s - 1 -0.234637 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.332504D-01 - MO Center= -1.8D-13, 8.1D-14, 9.1D-14, r^2= 9.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.489892 1 N py 6 0.395048 1 N pz - 8 0.367816 1 N py 9 0.296606 1 N pz - 4 -0.192421 1 N px - - Vector 4 Occ=0.000000D+00 E=-1.332504D-01 - MO Center= 1.9D-13, 4.0D-14, -2.0D-13, r^2= 9.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.629168 1 N px 7 0.472385 1 N px - 5 0.159150 1 N py - - Vector 5 Occ=0.000000D+00 E=-1.332504D-01 - MO Center= 5.8D-14, -3.6D-13, 2.8D-14, r^2= 9.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.514896 1 N pz 5 -0.409585 1 N py - 9 0.386589 1 N pz 8 -0.307520 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.259182D-01 - MO Center= 3.9D-14, 1.4D-13, -1.4D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.752877 1 N pz 6 -0.684038 1 N pz - 8 -0.680894 1 N py 5 0.618637 1 N py - 7 -0.228695 1 N px 4 0.207785 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.259182D-01 - MO Center= 5.6D-13, 4.7D-14, 2.2D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.973003 1 N px 4 -0.884037 1 N px - 9 0.361510 1 N pz 6 -0.328456 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.259182D-01 - MO Center= -1.2D-12, 3.1D-12, 2.5D-12, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.783459 1 N py 5 -0.711824 1 N py - 9 0.620668 1 N pz 6 -0.563917 1 N pz - 7 -0.289319 1 N px 4 0.262866 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.197254D-01 - MO Center= 5.8D-13, -3.4D-12, -2.7D-12, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.960121 1 N s 2 -1.311583 1 N s - 10 -0.324159 1 N dxx 13 -0.324159 1 N dyy - 15 -0.324159 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.467473D+00 - MO Center= 2.0D-15, 8.5D-14, 1.3D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.285983 1 N dyz 10 -0.623564 1 N dxx - 15 0.427356 1 N dzz 12 -0.353118 1 N dxz - 13 0.196208 1 N dyy - - Vector 11 Occ=0.000000D+00 E= 1.467473D+00 - MO Center= 7.1D-14, 5.4D-14, -3.3D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.992999 1 N dxy 13 0.657792 1 N dyy - 12 0.639561 1 N dxz 10 -0.499772 1 N dxx - 14 -0.435949 1 N dyz 15 -0.158020 1 N dzz - - Vector 12 Occ=0.000000D+00 E= 1.467473D+00 - MO Center= 8.0D-14, -4.1D-14, 2.5D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.816234 1 N dzz 12 0.688488 1 N dxz - 14 -0.629849 1 N dyz 10 -0.421039 1 N dxx - 13 -0.395195 1 N dyy 11 -0.360406 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.467473D+00 - MO Center= -2.9D-14, 2.0D-13, 2.8D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.317184 1 N dxy 13 -0.610436 1 N dyy - 10 0.352162 1 N dxx 14 0.349596 1 N dyz - 15 0.258274 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.467473D+00 - MO Center= 2.5D-14, -4.1D-14, 2.2D-13, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.405758 1 N dxz 14 0.798292 1 N dyz - 11 -0.383998 1 N dxy 10 0.245163 1 N dxx - 15 -0.243831 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.734325D+00 - MO Center= 9.3D-15, 1.5D-13, 1.9D-13, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.651564 1 N s 10 -1.264525 1 N dxx - 13 -1.264525 1 N dyy 15 -1.264525 1 N dzz - 2 1.225218 1 N s 1 -0.438884 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 3 4 8 6 7 9 13 - overlap 1.000 0.995 0.706 0.682 0.888 0.839 0.778 0.924 0.996 0.683 - - - alpha 11 12 13 14 15 - beta 13 14 12 11 15 - overlap 0.683 0.797 0.638 0.721 0.999 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7590 (Exact = 3.7500) - - - Task times cpu: 0.8s wall: 0.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 73.1 - Time prior to 1st pass: 73.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5261489106 -5.45D+01 3.67D-02 1.31D-01 73.2 - 3.11D-03 5.49D-03 - d= 0,ls=0.0,diis 2 -54.5596048766 -3.35D-02 1.29D-02 4.35D-02 73.4 - 7.95D-03 2.65D-02 - d= 0,ls=0.0,diis 3 -54.5785454132 -1.89D-02 6.62D-04 6.17D-05 73.5 - 4.43D-04 3.82D-05 - d= 0,ls=0.0,diis 4 -54.5785840671 -3.87D-05 2.27D-05 2.93D-07 73.7 - 5.49D-05 1.21D-06 - d= 0,ls=0.0,diis 5 -54.5785843619 -2.95D-07 1.32D-06 3.64D-10 73.8 - 4.19D-07 1.31D-10 - - - Total DFT energy = -54.578584361944 - One electron energy = -73.992609307954 - Coulomb energy = 26.185760263081 - Exchange-Corr. energy = -6.771735317071 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999459895 - - Total iterative time = 0.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.409602D+01 - MO Center= 3.2D-18, -3.2D-18, -1.5D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999272 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.369530D-01 - MO Center= -9.1D-16, -7.0D-16, -8.0D-16, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.610708 1 N s 3 0.463786 1 N s - 1 -0.253505 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.058486D-01 - MO Center= -1.2D-16, -1.0D-16, -7.9D-17, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.694450 1 N pz 4 -0.301340 1 N px - 9 0.289261 1 N pz 5 -0.238874 1 N py - - Vector 4 Occ=1.000000D+00 E=-3.058486D-01 - MO Center= -2.3D-16, 1.0D-16, -6.2D-17, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.710515 1 N py 4 -0.340523 1 N px - 8 0.295953 1 N py - - Vector 5 Occ=1.000000D+00 E=-3.058486D-01 - MO Center= 9.1D-16, 2.5D-16, 5.6D-16, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.650665 1 N px 6 0.372193 1 N pz - 7 0.271024 1 N px 5 0.261217 1 N py - 9 0.155031 1 N pz - - Vector 6 Occ=0.000000D+00 E= 4.021058D-01 - MO Center= -1.7D-15, 6.6D-16, 3.4D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.999509 1 N px 4 -0.756105 1 N px - 8 -0.405506 1 N py 5 0.306755 1 N py - 9 -0.232591 1 N pz 6 0.175949 1 N pz - - Vector 7 Occ=0.000000D+00 E= 4.021058D-01 - MO Center= -1.7D-15, -4.1D-15, -3.0D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.014062 1 N py 5 -0.767114 1 N py - 7 0.428650 1 N px 4 -0.324263 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.021058D-01 - MO Center= -5.5D-17, 5.1D-18, -2.6D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.076088 1 N pz 6 -0.814035 1 N pz - 7 0.186528 1 N px 8 -0.157461 1 N py - - Vector 9 Occ=0.000000D+00 E= 4.927590D-01 - MO Center= 3.5D-15, 3.2D-15, 3.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.969709 1 N s 2 -1.291042 1 N s - 10 -0.296294 1 N dxx 13 -0.296294 1 N dyy - 15 -0.296294 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.356065D+00 - MO Center= -9.3D-18, -2.4D-16, 2.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.325678 1 N dxy 12 -1.113936 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.356065D+00 - MO Center= 2.4D-17, 1.6D-16, -7.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.647218 1 N dyz 12 0.386274 1 N dxz - 11 0.344004 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.356065D+00 - MO Center= 1.9D-17, 6.7D-18, 6.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.268514 1 N dxz 11 1.057732 1 N dxy - 14 -0.518016 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.356065D+00 - MO Center= 5.9D-17, 1.6D-16, 4.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.997690 1 N dzz 10 -0.502961 1 N dxx - 13 -0.494729 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.356065D+00 - MO Center= 8.0D-18, 2.4D-16, 1.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 -0.868048 1 N dyy 10 0.860919 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 2.670726D+00 - MO Center= -4.8D-18, -7.8D-18, -2.3D-17, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.679163 1 N s 10 -1.271420 1 N dxx - 13 -1.271420 1 N dyy 15 -1.271420 1 N dzz - 2 1.183091 1 N s 1 -0.434029 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.405864D+01 - MO Center= 3.2D-18, -3.6D-18, -8.2D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001302 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.498369D-01 - MO Center= -1.6D-16, -1.4D-16, -3.4D-16, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.595287 1 N s 2 0.507292 1 N s - 1 -0.243864 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.404725D-01 - MO Center= -1.0D-16, -1.6D-16, -5.0D-17, r^2= 9.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.636844 1 N py 8 0.481213 1 N py - - Vector 4 Occ=0.000000D+00 E=-1.404725D-01 - MO Center= 5.4D-17, -1.6D-17, -2.6D-17, r^2= 9.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.631096 1 N px 7 0.476870 1 N px - - Vector 5 Occ=0.000000D+00 E=-1.404725D-01 - MO Center= -4.1D-17, -5.5D-17, 2.5D-17, r^2= 9.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.643938 1 N pz 9 0.486573 1 N pz - - Vector 6 Occ=0.000000D+00 E= 4.784859D-01 - MO Center= -1.3D-15, 1.1D-15, -5.7D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.750448 1 N px 4 0.683273 1 N px - 8 0.642954 1 N py 5 -0.585401 1 N py - 9 -0.322991 1 N pz 6 0.294079 1 N pz - - Vector 7 Occ=0.000000D+00 E= 4.784859D-01 - MO Center= -9.8D-16, -1.1D-15, 2.2D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.748883 1 N py 7 0.705641 1 N px - 5 -0.681848 1 N py 4 -0.642477 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.784859D-01 - MO Center= 5.5D-16, -1.3D-15, -3.8D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.976950 1 N pz 6 0.889500 1 N pz - 8 -0.326603 1 N py 5 0.297368 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.410021D-01 - MO Center= 2.0D-15, 1.5D-15, 4.5D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.991104 1 N s 2 -1.287718 1 N s - 10 -0.342482 1 N dxx 13 -0.342482 1 N dyy - 15 -0.342482 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.518088D+00 - MO Center= -2.8D-16, 5.2D-18, 6.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.682340 1 N dxy 14 -0.371205 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.518088D+00 - MO Center= 1.4D-17, -6.8D-17, 1.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.469774 1 N dyz 12 -0.864169 1 N dxz - 11 0.272023 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.518088D+00 - MO Center= 2.2D-16, 1.8D-16, 7.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.474577 1 N dxz 14 0.820233 1 N dyz - 11 0.277839 1 N dxy 13 -0.151033 1 N dyy - - Vector 13 Occ=0.000000D+00 E= 1.518088D+00 - MO Center= -2.8D-17, -2.7D-17, 5.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.980677 1 N dxx 15 -0.604807 1 N dzz - 13 -0.375871 1 N dyy 12 -0.205510 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.518088D+00 - MO Center= -6.1D-17, -1.2D-16, 1.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.914138 1 N dyy 15 -0.790129 1 N dzz - 14 0.165222 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.841805D+00 - MO Center= 1.2D-17, 7.0D-17, 4.3D-17, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.611065 1 N s 10 -1.259756 1 N dxx - 13 -1.259756 1 N dyy 15 -1.259756 1 N dzz - 2 1.234468 1 N s 1 -0.434801 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 8 9 10 - overlap 1.000 0.997 0.938 0.783 0.776 0.806 0.905 0.839 0.997 0.792 - - - alpha 11 12 13 14 15 - beta 11 10 14 13 15 - overlap 0.721 0.606 0.779 0.782 0.999 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7554 (Exact = 3.7500) - - - Task times cpu: 0.8s wall: 0.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH120 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 73.9 - Time prior to 1st pass: 73.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5285125826 -5.45D+01 3.70D-02 1.34D-01 74.0 - 5.57D-03 1.06D-02 - d= 0,ls=0.0,diis 2 -54.5641098488 -3.56D-02 1.32D-02 4.42D-02 74.2 - 8.30D-03 2.70D-02 - d= 0,ls=0.0,diis 3 -54.5830505557 -1.89D-02 9.40D-04 1.77D-04 74.3 - 3.49D-04 2.18D-05 - d= 0,ls=0.0,diis 4 -54.5831207712 -7.02D-05 5.08D-05 7.66D-07 74.5 - 4.55D-05 7.13D-07 - d= 0,ls=0.0,diis 5 -54.5831211629 -3.92D-07 6.06D-07 1.72D-10 74.6 - 1.46D-06 2.03D-10 - - - Total DFT energy = -54.583121162946 - One electron energy = -73.990413343465 - Coulomb energy = 26.183625447807 - Exchange-Corr. energy = -6.776333267288 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999463622 - - Total iterative time = 0.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.409266D+01 - MO Center= -1.4D-17, -1.2D-18, 1.1D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999205 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.411703D-01 - MO Center= -9.5D-16, -1.0D-15, -1.2D-15, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.612177 1 N s 3 0.461568 1 N s - 1 -0.253657 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.099429D-01 - MO Center= -1.6D-16, -1.9D-16, 2.5D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.674973 1 N pz 5 -0.325902 1 N py - 9 0.280022 1 N pz 4 -0.263699 1 N px - - Vector 4 Occ=1.000000D+00 E=-3.099429D-01 - MO Center= -5.5D-16, 6.9D-16, 2.6D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.698928 1 N py 4 -0.309837 1 N px - 8 0.289960 1 N py 6 0.216421 1 N pz - - Vector 5 Occ=1.000000D+00 E=-3.099429D-01 - MO Center= 1.2D-15, 2.8D-16, 5.7D-16, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.682497 1 N px 6 0.359042 1 N pz - 7 0.283143 1 N px 5 0.191376 1 N py - - Vector 6 Occ=0.000000D+00 E= 3.973440D-01 - MO Center= -1.3D-15, -4.4D-15, -1.1D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.030605 1 N py 5 -0.778737 1 N py - 7 0.302118 1 N px 9 0.254548 1 N pz - 4 -0.228284 1 N px 6 -0.192339 1 N pz - - Vector 7 Occ=0.000000D+00 E= 3.973440D-01 - MO Center= -2.1D-16, 3.4D-17, 1.9D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.894437 1 N px 4 -0.675847 1 N px - 9 -0.638171 1 N pz 6 0.482209 1 N pz - - Vector 8 Occ=0.000000D+00 E= 3.973440D-01 - MO Center= -1.6D-15, 1.0D-15, -2.4D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.863806 1 N pz 6 -0.652702 1 N pz - 7 0.571772 1 N px 4 -0.432038 1 N px - 8 -0.380963 1 N py 5 0.287860 1 N py - - Vector 9 Occ=0.000000D+00 E= 4.913874D-01 - MO Center= 3.0D-15, 3.4D-15, 3.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.969265 1 N s 2 -1.291030 1 N s - 10 -0.295554 1 N dxx 13 -0.295554 1 N dyy - 15 -0.295554 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.351953D+00 - MO Center= 3.3D-18, 1.5D-16, 9.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.523328 1 N dyz 11 0.705411 1 N dxy - 12 -0.417998 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.351953D+00 - MO Center= 1.9D-16, -8.7D-19, 1.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -1.116373 1 N dxz 11 1.058180 1 N dxy - 14 -0.793954 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.351953D+00 - MO Center= 1.7D-16, -4.8D-17, -2.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.255889 1 N dxz 11 1.175553 1 N dxy - 14 -0.200787 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.351953D+00 - MO Center= 3.2D-17, 4.5D-16, 2.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.926442 1 N dyy 15 -0.785693 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.351953D+00 - MO Center= 1.4D-16, -6.3D-18, -2.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.989780 1 N dxx 15 -0.616257 1 N dzz - 13 -0.373523 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.666037D+00 - MO Center= -9.5D-18, -7.7D-17, -2.9D-17, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.680294 1 N s 10 -1.271591 1 N dxx - 13 -1.271591 1 N dyy 15 -1.271591 1 N dzz - 2 1.182343 1 N s 1 -0.434092 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.406174D+01 - MO Center= -9.2D-19, -5.7D-18, -9.6D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000817 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.511302D-01 - MO Center= -1.7D-16, -2.6D-16, -2.1D-16, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.619313 1 N s 2 0.502926 1 N s - 1 -0.246151 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.482452D-01 - MO Center= -1.4D-16, -1.1D-16, -9.1D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.435120 1 N py 6 0.355853 1 N pz - 4 0.334167 1 N px 8 0.331807 1 N py - 9 0.271360 1 N pz 7 0.254823 1 N px - - Vector 4 Occ=0.000000D+00 E=-1.482452D-01 - MO Center= -1.5D-16, -6.6D-18, -1.3D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.522728 1 N px 7 0.398613 1 N px - 5 -0.392774 1 N py 8 -0.299515 1 N py - - Vector 5 Occ=0.000000D+00 E=-1.482452D-01 - MO Center= -2.9D-17, 1.6D-17, -3.1D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.548530 1 N pz 9 0.418288 1 N pz - 5 -0.289875 1 N py 8 -0.221048 1 N py - 4 -0.206679 1 N px 7 -0.157606 1 N px - - Vector 6 Occ=0.000000D+00 E= 4.604040D-01 - MO Center= -5.9D-16, -8.0D-16, -6.1D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.823832 1 N py 5 0.752362 1 N py - 7 -0.629480 1 N px 4 0.574870 1 N px - - Vector 7 Occ=0.000000D+00 E= 4.604040D-01 - MO Center= 1.5D-15, -1.0D-15, -1.8D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.740712 1 N pz 6 0.676453 1 N pz - 7 0.602117 1 N px 4 -0.549882 1 N px - 8 -0.408672 1 N py 5 0.373218 1 N py - - Vector 8 Occ=0.000000D+00 E= 4.604040D-01 - MO Center= -1.9D-15, 1.6D-15, -2.5D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.725458 1 N pz 6 0.662522 1 N pz - 7 -0.565174 1 N px 4 0.516144 1 N px - 8 0.482183 1 N py 5 -0.440352 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.205772D-01 - MO Center= 1.2D-15, 3.8D-16, 4.5D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.984298 1 N s 2 -1.293251 1 N s - 10 -0.340916 1 N dxx 13 -0.340916 1 N dyy - 15 -0.340916 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.524788D+00 - MO Center= -2.2D-16, 5.5D-17, 6.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.385413 1 N dxy 12 0.975593 1 N dxz - 14 -0.354036 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.524788D+00 - MO Center= -8.1D-17, 4.8D-17, -9.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.424533 1 N dxz 11 -0.968069 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.524788D+00 - MO Center= -9.2D-18, 2.3D-16, -9.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.689000 1 N dyz 11 0.360506 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.524788D+00 - MO Center= -8.0D-18, 1.5D-16, 1.2D-19, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.873466 1 N dyy 15 -0.851436 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.524788D+00 - MO Center= 6.4D-17, 1.2D-17, 6.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.998621 1 N dxx 15 -0.515822 1 N dzz - 13 -0.482799 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.819676D+00 - MO Center= 2.9D-18, -3.2D-17, 3.5D-19, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.610409 1 N s 10 -1.260109 1 N dxx - 13 -1.260109 1 N dyy 15 -1.260109 1 N dzz - 2 1.230466 1 N s 1 -0.434300 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 8 9 12 - overlap 1.000 0.997 0.987 0.834 0.835 0.908 0.908 0.977 0.996 0.930 - - - alpha 11 12 13 14 15 - beta 11 10 13 14 15 - overlap 0.903 0.975 0.991 0.990 0.999 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7567 (Exact = 3.7500) - - - Task times cpu: 0.8s wall: 0.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH147 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 74.7 - Time prior to 1st pass: 74.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5235897345 -5.45D+01 3.68D-02 1.33D-01 74.9 - 4.75D-03 9.16D-03 - d= 0,ls=0.0,diis 2 -54.5584805382 -3.49D-02 1.31D-02 4.35D-02 75.0 - 8.18D-03 2.68D-02 - d= 0,ls=0.0,diis 3 -54.5772771347 -1.88D-02 8.65D-04 1.37D-04 75.2 - 2.61D-04 1.36D-05 - d= 0,ls=0.0,diis 4 -54.5773322890 -5.52D-05 4.88D-05 7.36D-07 75.3 - 4.90D-05 8.96D-07 - d= 0,ls=0.0,diis 5 -54.5773326965 -4.07D-07 8.61D-07 2.75D-10 75.5 - 9.82D-07 9.51D-11 - - - Total DFT energy = -54.577332696469 - One electron energy = -73.988885962676 - Coulomb energy = 26.181429511934 - Exchange-Corr. energy = -6.769876245726 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999462130 - - Total iterative time = 0.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.408917D+01 - MO Center= -4.4D-18, -2.2D-18, 7.1D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999179 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.411153D-01 - MO Center= -9.4D-16, -9.1D-16, -9.3D-16, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.611490 1 N s 3 0.462122 1 N s - 1 -0.253610 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.098246D-01 - MO Center= -4.3D-16, 5.3D-16, -8.0D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.735336 1 N py 8 0.305562 1 N py - 4 -0.273030 1 N px - - Vector 4 Occ=1.000000D+00 E=-3.098246D-01 - MO Center= 3.4D-16, 1.1D-16, -6.1D-16, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.582424 1 N px 6 -0.453478 1 N pz - 5 0.293235 1 N py 7 0.242021 1 N px - 9 -0.188439 1 N pz - - Vector 5 Occ=1.000000D+00 E=-3.098246D-01 - MO Center= 8.0D-16, -6.2D-17, 1.1D-15, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.640017 1 N pz 4 0.465923 1 N px - 9 0.265953 1 N pz 7 0.193610 1 N px - - Vector 6 Occ=0.000000D+00 E= 3.982540D-01 - MO Center= -4.1D-15, -4.7D-15, -1.1D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.818105 1 N py 7 0.713578 1 N px - 5 -0.618456 1 N py 4 -0.539439 1 N px - 9 0.198640 1 N pz 6 -0.150164 1 N pz - - Vector 7 Occ=0.000000D+00 E= 3.982540D-01 - MO Center= -8.9D-16, 8.4D-16, -1.1D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.810133 1 N px 8 -0.738114 1 N py - 4 -0.612430 1 N px 5 0.557987 1 N py - - Vector 8 Occ=0.000000D+00 E= 3.982540D-01 - MO Center= 4.0D-16, 1.5D-16, -1.9D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.077808 1 N pz 6 -0.814782 1 N pz - 7 -0.228993 1 N px 4 0.173110 1 N px - - Vector 9 Occ=0.000000D+00 E= 4.904310D-01 - MO Center= 4.6D-15, 3.8D-15, 3.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.969538 1 N s 2 -1.290953 1 N s - 10 -0.295903 1 N dxx 13 -0.295903 1 N dyy - 15 -0.295903 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.351709D+00 - MO Center= -1.0D-16, 1.7D-16, -1.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.451559 1 N dxy 14 0.887605 1 N dyz - 12 -0.318683 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.351709D+00 - MO Center= 4.7D-17, -9.9D-17, -1.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.484310 1 N dyz 11 -0.854979 1 N dxy - 12 0.249822 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.351709D+00 - MO Center= 2.9D-16, 1.8D-18, 1.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.626380 1 N dxz 11 0.392747 1 N dxy - 15 0.249794 1 N dzz 10 -0.177192 1 N dxx - - Vector 13 Occ=0.000000D+00 E= 1.351709D+00 - MO Center= 1.2D-16, 3.6D-17, -5.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.921737 1 N dxx 15 -0.730940 1 N dzz - 12 0.390524 1 N dxz 13 -0.190797 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.351709D+00 - MO Center= -1.2D-17, 1.3D-18, 2.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.977935 1 N dyy 15 -0.634954 1 N dzz - 10 -0.342981 1 N dxx 12 0.195986 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 2.666770D+00 - MO Center= -7.2D-17, -6.0D-17, -5.4D-17, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.679822 1 N s 10 -1.271509 1 N dxx - 13 -1.271509 1 N dyy 15 -1.271509 1 N dzz - 2 1.182782 1 N s 1 -0.434180 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.405656D+01 - MO Center= 5.3D-18, 1.1D-18, -9.9D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000876 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.519763D-01 - MO Center= -2.5D-16, -2.2D-16, -1.8D-16, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.611916 1 N s 2 0.503775 1 N s - 1 -0.245456 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.477448D-01 - MO Center= -6.8D-17, -1.1D-16, -2.5D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.559669 1 N py 8 0.426286 1 N py - 6 -0.334566 1 N pz 9 -0.254831 1 N pz - - Vector 4 Occ=0.000000D+00 E=-1.477448D-01 - MO Center= 5.2D-17, -2.8D-17, -9.7D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.604321 1 N px 7 0.460297 1 N px - 6 -0.185393 1 N pz 5 -0.168709 1 N py - - Vector 5 Occ=0.000000D+00 E=-1.477448D-01 - MO Center= -1.2D-16, -2.1D-17, -1.1D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.530784 1 N pz 9 0.404286 1 N pz - 5 0.293845 1 N py 4 0.244867 1 N px - 8 0.223815 1 N py 7 0.186509 1 N px - - Vector 6 Occ=0.000000D+00 E= 4.629931D-01 - MO Center= -1.4D-15, -2.6D-15, -1.3D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.843061 1 N py 5 0.769627 1 N py - 7 -0.436465 1 N px 9 -0.421067 1 N pz - 4 0.398447 1 N px 6 0.384390 1 N pz - - Vector 7 Occ=0.000000D+00 E= 4.629931D-01 - MO Center= -4.1D-15, 2.0D-15, 1.5D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.929083 1 N px 4 0.848156 1 N px - 8 0.462600 1 N py 5 -0.422306 1 N py - - Vector 8 Occ=0.000000D+00 E= 4.629931D-01 - MO Center= 6.6D-16, 1.6D-15, -4.0D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.948629 1 N pz 6 0.865999 1 N pz - 8 0.392174 1 N py 5 -0.358014 1 N py - 7 0.157652 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.266234D-01 - MO Center= 4.7D-15, -8.2D-16, 5.2D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.986308 1 N s 2 -1.291639 1 N s - 10 -0.341405 1 N dxx 13 -0.341405 1 N dyy - 15 -0.341405 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.519985D+00 - MO Center= -2.1D-17, 7.6D-17, 1.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.409283 1 N dxz 11 0.977910 1 N dxy - 14 0.230439 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.519985D+00 - MO Center= -1.4D-16, -2.1D-16, 1.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.387335 1 N dxy 12 -0.881941 1 N dxz - 14 -0.530086 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.519985D+00 - MO Center= -8.1D-17, 2.4D-16, -2.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.623237 1 N dyz 12 -0.483355 1 N dxz - 11 0.323736 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.519985D+00 - MO Center= -2.5D-17, 1.9D-17, -7.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.988893 1 N dzz 13 -0.616903 1 N dyy - 10 -0.371991 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.519985D+00 - MO Center= 1.3D-16, 3.1D-17, 2.6D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.922034 1 N dxx 13 -0.780462 1 N dyy - 14 0.175425 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.818415D+00 - MO Center= 2.2D-17, -7.3D-18, -3.9D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.610760 1 N s 10 -1.260009 1 N dxx - 13 -1.260009 1 N dyy 15 -1.260009 1 N dzz - 2 1.231811 1 N s 1 -0.434648 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 12 - overlap 1.000 0.997 0.675 0.735 0.899 0.935 0.939 0.933 0.996 0.685 - - - alpha 11 12 13 14 15 - beta 11 10 14 13 15 - overlap 0.729 0.888 0.724 0.736 0.999 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7563 (Exact = 3.7500) - - - Task times cpu: 0.8s wall: 0.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH407 (AD Boese, NC Handy, J.Chem.Phys. 114, 5497 (2001) doi:10.1063/1.1347371) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 75.5 - Time prior to 1st pass: 75.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5298595358 -5.45D+01 3.72D-02 1.38D-01 75.7 - 6.40D-03 9.40D-03 - d= 0,ls=0.0,diis 2 -54.5664249398 -3.66D-02 1.31D-02 4.38D-02 75.8 - 7.96D-03 2.71D-02 - d= 0,ls=0.0,diis 3 -54.5848692509 -1.84D-02 9.91D-04 1.33D-04 76.0 - 2.15D-03 4.94D-04 - d= 0,ls=0.0,diis 4 -54.5849970227 -1.28D-04 2.26D-04 1.89D-05 76.1 - 4.69D-04 2.82D-05 - d= 0,ls=0.0,diis 5 -54.5850113101 -1.43D-05 6.69D-06 1.13D-08 76.3 - 2.84D-05 1.64D-07 - d= 0,ls=0.0,diis 6 -54.5850113394 -2.94D-08 4.37D-07 5.33D-11 76.4 - 1.25D-07 4.95D-13 - - - Total DFT energy = -54.585011339450 - One electron energy = -74.004070023449 - Coulomb energy = 26.200280091451 - Exchange-Corr. energy = -6.781221407451 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999469952 - - Total iterative time = 0.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.408913D+01 - MO Center= -1.0D-17, 3.7D-18, 1.8D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.998972 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.430856D-01 - MO Center= 2.7D-17, 2.6D-16, 1.6D-16, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.610708 1 N s 3 0.464124 1 N s - 1 -0.253896 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.134344D-01 - MO Center= 6.3D-17, -2.6D-16, 1.7D-16, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.749636 1 N py 8 0.308577 1 N py - 4 -0.263867 1 N px - - Vector 4 Occ=1.000000D+00 E=-3.134344D-01 - MO Center= -1.6D-16, -5.8D-17, -5.2D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.733577 1 N px 7 0.301967 1 N px - 5 0.267681 1 N py 6 0.154594 1 N pz - - Vector 5 Occ=1.000000D+00 E=-3.134344D-01 - MO Center= 1.5D-16, 4.5D-17, -2.0D-16, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.779539 1 N pz 9 0.320887 1 N pz - 4 -0.161016 1 N px - - Vector 6 Occ=0.000000D+00 E= 3.972945D-01 - MO Center= 2.8D-15, 9.6D-16, 2.7D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.042221 1 N px 4 -0.785769 1 N px - 8 0.364861 1 N py 5 -0.275082 1 N py - - Vector 7 Occ=0.000000D+00 E= 3.972945D-01 - MO Center= -7.5D-16, 2.2D-15, 2.5D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.032963 1 N py 5 -0.778789 1 N py - 7 -0.363326 1 N px 4 0.273925 1 N px - - Vector 8 Occ=0.000000D+00 E= 3.972945D-01 - MO Center= 2.7D-17, -1.5D-16, 1.2D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.094927 1 N pz 6 -0.825506 1 N pz - - Vector 9 Occ=0.000000D+00 E= 4.850794D-01 - MO Center= -1.8D-15, -2.7D-15, -1.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.969712 1 N s 2 -1.291063 1 N s - 10 -0.296328 1 N dxx 13 -0.296328 1 N dyy - 15 -0.296328 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.350681D+00 - MO Center= -2.7D-16, 5.6D-17, 7.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.347419 1 N dxy 12 -0.903972 1 N dxz - 14 -0.604579 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.350681D+00 - MO Center= -4.1D-17, 4.6D-17, -2.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.594077 1 N dyz 12 -0.597555 1 N dxz - 11 0.315746 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.350681D+00 - MO Center= -2.3D-16, -9.1D-17, -1.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.350682 1 N dxz 11 1.041325 1 N dxy - 14 0.299721 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.350681D+00 - MO Center= 8.2D-20, -5.5D-17, 2.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.994923 1 N dzz 13 -0.578855 1 N dyy - 10 -0.416068 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.350681D+00 - MO Center= 2.0D-16, -1.5D-16, 2.6D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.908849 1 N dxx 13 -0.815142 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.669448D+00 - MO Center= -7.8D-17, 1.6D-17, -8.2D-18, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.679067 1 N s 10 -1.271414 1 N dxx - 13 -1.271414 1 N dyy 15 -1.271414 1 N dzz - 2 1.183064 1 N s 1 -0.434472 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.404547D+01 - MO Center= 1.1D-18, -5.5D-18, -1.3D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001410 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.449289D-01 - MO Center= 5.4D-16, 4.5D-16, 6.0D-16, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.610606 1 N s 2 0.502531 1 N s - 1 -0.244439 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.408301D-01 - MO Center= -6.7D-16, -5.9D-16, -2.5D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.439069 1 N px 5 0.386710 1 N py - 7 0.376458 1 N px 8 0.331565 1 N py - 6 0.210554 1 N pz 9 0.180529 1 N pz - - Vector 4 Occ=0.000000D+00 E=-1.408301D-01 - MO Center= -9.7D-19, 1.1D-16, 1.4D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.480839 1 N py 8 0.412271 1 N py - 4 -0.386762 1 N px 7 -0.331609 1 N px - - Vector 5 Occ=0.000000D+00 E=-1.408301D-01 - MO Center= 1.4D-16, 5.2D-17, -1.3D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.580050 1 N pz 9 0.497334 1 N pz - 4 -0.210460 1 N px 7 -0.180448 1 N px - - Vector 6 Occ=0.000000D+00 E= 4.459849D-01 - MO Center= 6.4D-15, 5.1D-15, -2.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.754110 1 N px 4 0.716116 1 N px - 8 -0.600104 1 N py 5 0.569870 1 N py - 9 0.337380 1 N pz 6 -0.320382 1 N pz - - Vector 7 Occ=0.000000D+00 E= 4.459849D-01 - MO Center= -8.0D-16, 1.1D-15, 2.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.823400 1 N py 5 0.781915 1 N py - 7 0.579898 1 N px 4 -0.550681 1 N px - 9 -0.168413 1 N pz 6 0.159928 1 N pz - - Vector 8 Occ=0.000000D+00 E= 4.459849D-01 - MO Center= 2.7D-15, 4.9D-16, 7.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.948917 1 N pz 6 0.901109 1 N pz - 7 -0.371037 1 N px 4 0.352344 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.069096D-01 - MO Center= -8.2D-15, -6.6D-15, -4.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.020508 1 N s 2 -1.264837 1 N s - 10 -0.368471 1 N dxx 13 -0.368471 1 N dyy - 15 -0.368471 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.526413D+00 - MO Center= -1.3D-16, -6.4D-19, -5.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.690996 1 N dxz 10 -0.168089 1 N dxx - 13 0.154878 1 N dyy - - Vector 11 Occ=0.000000D+00 E= 1.526413D+00 - MO Center= -7.6D-17, -1.4D-16, 9.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.584003 1 N dyz 11 -0.580844 1 N dxy - 10 -0.210801 1 N dxx 13 0.151294 1 N dyy - - Vector 12 Occ=0.000000D+00 E= 1.526413D+00 - MO Center= -1.9D-16, -7.3D-17, -4.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.565837 1 N dxy 14 0.531830 1 N dyz - 15 0.291223 1 N dzz 10 -0.178587 1 N dxx - - Vector 13 Occ=0.000000D+00 E= 1.526413D+00 - MO Center= -1.5D-16, -1.4D-16, -2.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.953555 1 N dzz 13 -0.541188 1 N dyy - 11 -0.443949 1 N dxy 10 -0.412367 1 N dxx - 14 -0.241615 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.526413D+00 - MO Center= 1.5D-16, 1.4D-16, 9.7D-19, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.851686 1 N dxx 13 -0.804706 1 N dyy - 14 0.357270 1 N dyz 12 0.349353 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 2.831784D+00 - MO Center= -9.1D-18, -2.5D-17, -1.7D-17, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.568151 1 N s 2 1.259810 1 N s - 10 -1.252367 1 N dxx 13 -1.252367 1 N dyy - 15 -1.252367 1 N dzz 1 -0.435020 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 7 8 9 11 - overlap 1.000 0.997 0.924 0.908 0.965 0.871 0.945 0.908 0.995 0.616 - - - alpha 11 12 13 14 15 - beta 11 10 13 14 15 - overlap 0.763 0.785 0.959 0.957 0.998 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7562 (Exact = 3.7500) - - - Task times cpu: 1.0s wall: 1.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH407P (AD Boese, A Chandra, JML Martin, D Marx, J.Chem.Phys. 119, 5965 (2003) doi:10.1063/1.1599338) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 76.5 - Time prior to 1st pass: 76.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5313456135 -5.45D+01 3.73D-02 1.37D-01 76.6 - 8.58D-03 1.10D-02 - d= 0,ls=0.0,diis 2 -54.5705471829 -3.92D-02 1.29D-02 4.25D-02 76.8 - 7.44D-03 2.62D-02 - d= 0,ls=0.0,diis 3 -54.5879145393 -1.74D-02 1.12D-03 1.72D-04 77.0 - 2.82D-03 6.72D-04 - d= 0,ls=0.0,diis 4 -54.5880937109 -1.79D-04 2.76D-04 3.12D-05 77.1 - 6.45D-04 5.08D-05 - d= 0,ls=0.0,diis 5 -54.5881184356 -2.47D-05 5.53D-06 9.89D-09 77.3 - 3.65D-05 2.57D-07 - d= 0,ls=0.0,diis 6 -54.5881184780 -4.24D-08 6.52D-07 1.47D-10 77.4 - 3.87D-07 2.28D-11 - - - Total DFT energy = -54.588118477967 - One electron energy = -74.007960097197 - Coulomb energy = 26.206362911283 - Exchange-Corr. energy = -6.786521292054 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999473215 - - Total iterative time = 0.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.408532D+01 - MO Center= 9.5D-18, -7.5D-18, 7.5D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999165 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.410263D-01 - MO Center= 4.0D-16, 3.7D-16, 9.1D-17, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.613164 1 N s 3 0.458797 1 N s - 1 -0.253600 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.087765D-01 - MO Center= -3.6D-17, -1.5D-17, 1.1D-16, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.682983 1 N px 5 -0.406775 1 N py - 7 0.280067 1 N px 8 -0.166804 1 N py - - Vector 4 Occ=1.000000D+00 E=-3.087765D-01 - MO Center= -6.0D-17, -2.5D-16, 1.1D-17, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.682656 1 N py 4 0.398776 1 N px - 8 0.279933 1 N py 7 0.163524 1 N px - - Vector 5 Occ=1.000000D+00 E=-3.087765D-01 - MO Center= 4.6D-17, 9.1D-17, 1.2D-16, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.788758 1 N pz 9 0.323442 1 N pz - - Vector 6 Occ=0.000000D+00 E= 4.048635D-01 - MO Center= 1.8D-15, 3.0D-15, -3.2D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.940101 1 N py 5 -0.708008 1 N py - 7 0.570871 1 N px 4 -0.429934 1 N px - - Vector 7 Occ=0.000000D+00 E= 4.048635D-01 - MO Center= 1.4D-15, -9.2D-16, -5.8D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.882585 1 N px 4 -0.664692 1 N px - 8 -0.572548 1 N py 5 0.431197 1 N py - 9 -0.336690 1 N pz 6 0.253568 1 N pz - - Vector 8 Occ=0.000000D+00 E= 4.048635D-01 - MO Center= -7.2D-16, 1.6D-16, -2.2D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.047054 1 N pz 6 -0.788557 1 N pz - 7 0.339526 1 N px 4 -0.255704 1 N px - - Vector 9 Occ=0.000000D+00 E= 4.935704D-01 - MO Center= -2.7D-15, -2.5D-15, 2.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.969121 1 N s 2 -1.290815 1 N s - 10 -0.295053 1 N dxx 13 -0.295053 1 N dyy - 15 -0.295053 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.353009D+00 - MO Center= 1.4D-16, -2.8D-16, 1.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.185362 1 N dxy 12 -1.027679 1 N dxz - 14 0.730215 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.353009D+00 - MO Center= 7.0D-18, 1.4D-17, -5.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.362319 1 N dxz 11 1.037355 1 N dxy - 14 0.219257 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.353009D+00 - MO Center= -6.2D-17, -1.1D-16, 1.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.551942 1 N dyz 11 -0.711183 1 N dxy - 12 0.285954 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.353009D+00 - MO Center= 7.8D-18, -2.0D-16, -1.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.907848 1 N dzz 13 -0.816632 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.353009D+00 - MO Center= -8.8D-17, -4.9D-17, -8.6D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.991201 1 N dxx 13 -0.573634 1 N dyy - 15 -0.417567 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.677504D+00 - MO Center= 3.6D-17, 8.5D-18, 4.3D-17, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.681223 1 N s 10 -1.271702 1 N dxx - 13 -1.271702 1 N dyy 15 -1.271702 1 N dzz - 2 1.182066 1 N s 1 -0.434230 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.404878D+01 - MO Center= 3.6D-18, -4.0D-18, -5.8D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001639 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.455734D-01 - MO Center= 6.4D-16, 5.6D-16, 5.1D-16, r^2= 6.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.621293 1 N s 2 0.498529 1 N s - 1 -0.244519 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.416649D-01 - MO Center= -4.8D-16, -3.7D-16, 1.5D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.464202 1 N px 7 0.413008 1 N px - 5 0.397361 1 N py 8 0.353538 1 N py - - Vector 4 Occ=0.000000D+00 E=-1.416649D-01 - MO Center= 5.4D-17, 7.0D-17, 3.4D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.463637 1 N py 8 0.412505 1 N py - 4 -0.397963 1 N px 7 -0.354073 1 N px - - Vector 5 Occ=0.000000D+00 E=-1.416649D-01 - MO Center= 1.1D-16, 3.7D-17, -3.1D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.610616 1 N pz 9 0.543274 1 N pz - - Vector 6 Occ=0.000000D+00 E= 4.427054D-01 - MO Center= -1.1D-15, 2.6D-15, -1.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.941188 1 N py 5 0.904923 1 N py - 7 0.378050 1 N px 4 -0.363483 1 N px - - Vector 7 Occ=0.000000D+00 E= 4.427054D-01 - MO Center= 7.6D-15, 3.0D-15, -1.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.928866 1 N px 4 0.893076 1 N px - 8 -0.363717 1 N py 5 0.349702 1 N py - 9 0.189340 1 N pz 6 -0.182044 1 N pz - - Vector 8 Occ=0.000000D+00 E= 4.427054D-01 - MO Center= 5.9D-16, 4.3D-16, 3.7D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.996447 1 N pz 6 0.958053 1 N pz - 7 -0.158802 1 N px 4 0.152683 1 N px - - Vector 9 Occ=0.000000D+00 E= 4.903298D-01 - MO Center= -7.1D-15, -6.0D-15, -2.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.024515 1 N s 2 -1.261617 1 N s - 10 -0.373774 1 N dxx 13 -0.373774 1 N dyy - 15 -0.373774 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.530011D+00 - MO Center= -2.3D-16, 2.9D-17, 3.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.580179 1 N dxz 11 0.570148 1 N dxy - 14 0.394110 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.530011D+00 - MO Center= -1.3D-17, -1.2D-16, -1.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.537394 1 N dyz 12 -0.579557 1 N dxz - 11 0.541325 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.530011D+00 - MO Center= -1.8D-17, -9.4D-17, 6.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.534277 1 N dxy 14 -0.692602 1 N dyz - 12 -0.383755 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.530011D+00 - MO Center= -1.3D-16, 1.0D-16, -2.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.979614 1 N dxx 13 -0.648589 1 N dyy - 15 -0.331024 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.530011D+00 - MO Center= 2.9D-17, -1.1D-16, -1.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.938920 1 N dzz 13 -0.755090 1 N dyy - 10 -0.183830 1 N dxx 11 0.151526 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 2.841329D+00 - MO Center= 2.4D-17, -4.3D-18, 2.9D-17, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.558754 1 N s 2 1.264619 1 N s - 10 -1.250761 1 N dxx 13 -1.250761 1 N dyy - 15 -1.250761 1 N dzz 1 -0.434534 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 7 6 8 9 11 - overlap 1.000 0.996 0.928 0.913 0.964 0.778 0.748 0.949 0.994 0.785 - - - alpha 11 12 13 14 15 - beta 10 12 14 13 15 - overlap 0.948 0.759 0.989 0.988 0.998 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7573 (Exact = 3.7500) - - - Task times cpu: 1.0s wall: 1.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTHP14 (G Menconi, PJ Wilson, DJ Tozer, J.Chem.Phys. 114, 3958 (2001) doi:10.1063/1.1342776) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 77.5 - Time prior to 1st pass: 77.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5904061733 -5.46D+01 3.66D-02 1.40D-01 77.6 - 3.10D-03 1.50D-02 - d= 0,ls=0.0,diis 2 -54.6194847163 -2.91D-02 1.42D-02 4.85D-02 77.8 - 8.52D-03 2.83D-02 - d= 0,ls=0.0,diis 3 -54.6408609931 -2.14D-02 1.23D-03 3.12D-04 77.9 - 6.11D-04 2.76D-05 - d= 0,ls=0.0,diis 4 -54.6409875903 -1.27D-04 2.36D-05 1.39D-07 78.1 - 1.37D-04 2.02D-06 - d= 0,ls=0.0,diis 5 -54.6409883155 -7.25D-07 4.97D-07 9.19D-11 78.2 - 2.15D-06 4.27D-10 - - - Total DFT energy = -54.640988315528 - One electron energy = -73.968644994049 - Coulomb energy = 26.152904801138 - Exchange-Corr. energy = -6.825248122617 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999448080 - - Total iterative time = 0.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.407706D+01 - MO Center= 5.2D-19, -2.1D-18, -6.6D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.998248 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.706606D-01 - MO Center= -1.3D-15, -1.3D-15, -1.4D-15, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.605033 1 N s 3 0.471933 1 N s - 1 -0.254470 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.460832D-01 - MO Center= -2.3D-16, 4.0D-16, -2.8D-16, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.744198 1 N py 8 0.314341 1 N py - 4 -0.190724 1 N px 6 -0.188918 1 N pz - - Vector 4 Occ=1.000000D+00 E=-3.460832D-01 - MO Center= 5.7D-16, -7.1D-17, -5.4D-16, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.729642 1 N px 7 0.308192 1 N px - 6 -0.283337 1 N pz - - Vector 5 Occ=1.000000D+00 E=-3.460832D-01 - MO Center= 4.6D-16, 4.6D-16, 1.8D-15, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.714092 1 N pz 9 0.301624 1 N pz - 5 0.242539 1 N py 4 0.239049 1 N px - - Vector 6 Occ=0.000000D+00 E= 3.518314D-01 - MO Center= -1.9D-15, -2.3D-15, 1.2D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.795814 1 N py 7 0.658219 1 N px - 5 -0.604420 1 N py 4 -0.499917 1 N px - 9 -0.385537 1 N pz 6 0.292815 1 N pz - - Vector 7 Occ=0.000000D+00 E= 3.518314D-01 - MO Center= -1.1D-15, -2.0D-15, -6.3D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.030921 1 N pz 6 -0.782984 1 N pz - 8 0.338352 1 N py 5 -0.256978 1 N py - 7 0.194758 1 N px - - Vector 8 Occ=0.000000D+00 E= 3.518314D-01 - MO Center= 1.5D-15, -1.1D-15, 1.2D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.862571 1 N px 8 -0.683673 1 N py - 4 -0.655122 1 N px 5 0.519249 1 N py - - Vector 9 Occ=0.000000D+00 E= 4.456556D-01 - MO Center= 1.6D-15, 5.5D-15, 4.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.974345 1 N s 2 -1.288932 1 N s - 10 -0.301350 1 N dxx 13 -0.301350 1 N dyy - 15 -0.301350 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.320681D+00 - MO Center= 3.2D-16, -3.7D-17, 6.2D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.321444 1 N dxy 12 -0.995637 1 N dxz - 14 -0.497590 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.320681D+00 - MO Center= 2.7D-17, 3.1D-16, 4.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.650173 1 N dyz 11 0.437708 1 N dxy - 12 -0.258884 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.320681D+00 - MO Center= 3.8D-17, 2.2D-16, 4.8D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.826929 1 N dyy 15 -0.827787 1 N dzz - 11 -0.346919 1 N dxy 12 -0.339090 1 N dxz - 14 0.163033 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.320681D+00 - MO Center= -4.5D-17, 5.5D-17, 1.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.351011 1 N dxz 11 0.970465 1 N dxy - 13 0.251371 1 N dyy 15 -0.229777 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.320681D+00 - MO Center= 3.1D-16, 1.1D-16, 1.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.999272 1 N dxx 15 -0.506026 1 N dzz - 13 -0.493246 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.633298D+00 - MO Center= 2.0D-17, 1.1D-17, 2.6D-17, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.671437 1 N s 10 -1.270241 1 N dxx - 13 -1.270241 1 N dyy 15 -1.270241 1 N dzz - 2 1.188277 1 N s 1 -0.435822 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.402410D+01 - MO Center= 6.0D-18, -3.0D-18, -7.4D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999884 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.574553D-01 - MO Center= -2.9D-16, -4.1D-16, -3.3D-16, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.586594 1 N s 2 0.517415 1 N s - 1 -0.246647 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.539490D-01 - MO Center= -2.0D-17, -4.9D-17, -3.7D-17, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.640638 1 N py 8 0.439530 1 N py - 6 -0.173979 1 N pz 4 -0.155079 1 N px - - Vector 4 Occ=0.000000D+00 E=-1.539490D-01 - MO Center= -8.9D-17, -1.3D-17, -9.3D-18, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.652539 1 N px 7 0.447695 1 N px - 6 -0.160833 1 N pz - - Vector 5 Occ=0.000000D+00 E=-1.539490D-01 - MO Center= -3.2D-17, 5.5D-17, 2.3D-16, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.639218 1 N pz 9 0.438555 1 N pz - 5 0.203120 1 N py - - Vector 6 Occ=0.000000D+00 E= 4.650629D-01 - MO Center= 2.1D-15, 3.0D-15, -4.3D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.853683 1 N py 5 -0.752995 1 N py - 7 0.602255 1 N px 4 -0.531222 1 N px - - Vector 7 Occ=0.000000D+00 E= 4.650629D-01 - MO Center= -3.4D-18, -1.6D-16, -1.1D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.040025 1 N pz 6 -0.917359 1 N pz - 8 0.162521 1 N py - - Vector 8 Occ=0.000000D+00 E= 4.650629D-01 - MO Center= -9.3D-16, 6.2D-16, -1.1D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.863339 1 N px 4 -0.761512 1 N px - 8 -0.594084 1 N py 5 0.524014 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.483651D-01 - MO Center= -1.2D-15, -3.3D-15, 1.7D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.981364 1 N s 2 -1.294725 1 N s - 10 -0.332180 1 N dxx 13 -0.332180 1 N dyy - 15 -0.332180 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.512394D+00 - MO Center= 2.4D-16, 2.3D-16, 2.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.206692 1 N dxz 11 1.138500 1 N dxy - 14 0.457196 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.512394D+00 - MO Center= 2.8D-17, 1.1D-16, -8.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.645873 1 N dyz 11 -0.397636 1 N dxy - 12 -0.247414 1 N dxz 15 0.154637 1 N dzz - - Vector 12 Occ=0.000000D+00 E= 1.512394D+00 - MO Center= 1.4D-16, -1.8D-16, 2.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.142466 1 N dxz 11 -1.034289 1 N dxy - 13 -0.447936 1 N dyy 10 0.265688 1 N dxx - 15 0.182248 1 N dzz - - Vector 13 Occ=0.000000D+00 E= 1.512394D+00 - MO Center= 4.2D-17, -5.6D-17, -4.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.954161 1 N dzz 13 -0.555882 1 N dyy - 10 -0.398280 1 N dxx 11 0.377145 1 N dxy - 12 -0.237299 1 N dxz 14 -0.212933 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.512394D+00 - MO Center= -1.8D-16, 1.4D-16, -5.1D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.869015 1 N dxx 13 -0.688953 1 N dyy - 11 0.577677 1 N dxy 12 -0.348055 1 N dxz - 15 -0.180063 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.820192D+00 - MO Center= 3.0D-17, -3.9D-18, -5.2D-17, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.626204 1 N s 10 -1.262520 1 N dxx - 13 -1.262520 1 N dyy 15 -1.262520 1 N dzz - 2 1.222883 1 N s 1 -0.436141 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 12 - overlap 1.000 0.998 0.992 0.984 0.984 0.962 0.963 0.989 0.998 0.839 - - - alpha 11 12 13 14 15 - beta 11 13 10 14 15 - overlap 0.876 0.862 0.930 0.861 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7540 (Exact = 3.7500) - - - Task times cpu: 0.8s wall: 0.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PKZB (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 78.3 - Time prior to 1st pass: 78.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.4588198989 -5.45D+01 3.22D-02 1.01D-01 78.4 - 2.99D-03 3.81D-03 - d= 0,ls=0.0,diis 2 -54.4812329563 -2.24D-02 1.19D-02 3.90D-02 78.6 - 6.50D-03 1.98D-02 - d= 0,ls=0.0,diis 3 -54.4976136889 -1.64D-02 4.54D-04 1.86D-05 78.8 - 6.07D-04 7.84D-05 - d= 0,ls=0.0,diis 4 -54.4976475596 -3.39D-05 2.02D-05 3.49D-07 78.9 - 8.44D-05 2.03D-06 - d= 0,ls=0.0,diis 5 -54.4976480881 -5.28D-07 6.00D-07 1.58D-10 79.1 - 4.05D-07 1.04D-11 - - - Total DFT energy = -54.497648088092 - One electron energy = -73.877494809467 - Coulomb energy = 26.045964998640 - Exchange-Corr. energy = -6.666118277266 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999391262 - - Total iterative time = 0.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.410702D+01 - MO Center= 1.6D-16, 1.5D-16, 1.5D-16, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999722 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.321379D-01 - MO Center= 1.1D-13, 1.1D-13, 1.1D-13, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.599274 1 N s 3 0.477948 1 N s - 1 -0.252179 1 N s - - Vector 3 Occ=1.000000D+00 E=-2.944312D-01 - MO Center= -5.9D-14, -1.1D-13, 2.5D-14, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.669632 1 N py 4 0.394308 1 N px - 8 0.301488 1 N py 7 0.177529 1 N px - - Vector 4 Occ=1.000000D+00 E=-2.944312D-01 - MO Center= 2.7D-14, 8.3D-15, 9.4D-15, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.598433 1 N px 5 -0.375829 1 N py - 6 -0.326840 1 N pz 7 0.269432 1 N px - 8 -0.169209 1 N py - - Vector 5 Occ=1.000000D+00 E=-2.944312D-01 - MO Center= -3.4D-14, 3.7D-14, -1.0D-13, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.705026 1 N pz 9 0.317423 1 N pz - 4 0.304292 1 N px - - Vector 6 Occ=0.000000D+00 E= 4.140014D-01 - MO Center= 3.4D-14, 6.2D-13, 6.3D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.089737 1 N py 5 -0.843105 1 N py - - Vector 7 Occ=0.000000D+00 E= 4.140014D-01 - MO Center= 5.5D-13, -7.5D-14, 4.1D-13, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.873363 1 N px 4 -0.675700 1 N px - 9 0.653899 1 N pz 6 -0.505907 1 N pz - - Vector 8 Occ=0.000000D+00 E= 4.140014D-01 - MO Center= -4.9D-14, -5.0D-15, 6.3D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.873908 1 N pz 6 -0.676122 1 N pz - 7 -0.661411 1 N px 4 0.511718 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.029639D-01 - MO Center= -5.3D-13, -5.3D-13, -5.3D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.966566 1 N s 2 -1.295442 1 N s - 10 -0.296816 1 N dxx 13 -0.296816 1 N dyy - 15 -0.296816 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.382945D+00 - MO Center= -9.6D-15, 4.3D-15, -1.2D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.450036 1 N dxz 14 -0.728848 1 N dyz - 11 -0.579066 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.382945D+00 - MO Center= -1.4D-14, -1.6D-14, -6.7D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.613810 1 N dxy 12 0.606652 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.382945D+00 - MO Center= -6.9D-15, -1.8D-14, -1.3D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.559168 1 N dyz 12 0.697476 1 N dxz - 11 -0.223735 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.382945D+00 - MO Center= -1.8D-14, -5.7D-15, -1.0D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.985903 1 N dxx 13 -0.599772 1 N dyy - 15 -0.386130 1 N dzz 12 -0.152565 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.382945D+00 - MO Center= -4.1D-16, -1.3D-14, -1.5D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.914486 1 N dzz 13 -0.789419 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.717413D+00 - MO Center= 3.1D-15, 3.1D-15, 3.1D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.678872 1 N s 10 -1.271302 1 N dxx - 13 -1.271302 1 N dyy 15 -1.271302 1 N dzz - 2 1.184133 1 N s 1 -0.433586 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.406123D+01 - MO Center= 1.2D-16, 1.1D-16, 1.0D-16, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001734 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.598824D-01 - MO Center= 4.1D-14, 4.2D-14, 4.2D-14, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.550306 1 N s 2 0.535158 1 N s - 1 -0.244042 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.347555D-01 - MO Center= 1.3D-14, -1.5D-14, 4.9D-15, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.638833 1 N py 8 0.428315 1 N py - 4 -0.254278 1 N px 7 -0.170484 1 N px - - Vector 4 Occ=0.000000D+00 E=-1.347555D-01 - MO Center= -4.4D-14, -1.4D-14, 2.4D-16, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.636293 1 N px 7 0.426611 1 N px - 5 0.252711 1 N py 8 0.169434 1 N py - - Vector 5 Occ=0.000000D+00 E=-1.347555D-01 - MO Center= 7.9D-15, 6.5D-15, -2.8D-14, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.684617 1 N pz 9 0.459011 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.070102D-01 - MO Center= -4.2D-14, 1.0D-13, -1.4D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.971414 1 N py 5 -0.850441 1 N py - 7 -0.393876 1 N px 4 0.344825 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.070102D-01 - MO Center= 8.1D-14, 2.5D-14, -6.4D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.808434 1 N px 4 -0.707758 1 N px - 9 -0.632439 1 N pz 6 0.553679 1 N pz - 8 0.246577 1 N py 5 -0.215870 1 N py - - Vector 8 Occ=0.000000D+00 E= 5.070102D-01 - MO Center= 2.3D-13, 1.4D-13, 3.4D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.835946 1 N pz 6 -0.731843 1 N pz - 7 0.552848 1 N px 4 -0.484000 1 N px - 8 0.331511 1 N py 5 -0.290227 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.901481D-01 - MO Center= -2.6D-13, -2.6D-13, -2.7D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.993678 1 N s 2 -1.283868 1 N s - 10 -0.334641 1 N dxx 13 -0.334641 1 N dyy - 15 -0.334641 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.530365D+00 - MO Center= -5.9D-15, -5.8D-15, -2.6D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.626568 1 N dxy 14 0.531628 1 N dyz - 12 0.211063 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.530365D+00 - MO Center= -5.4D-15, -9.8D-16, -3.4D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.606746 1 N dxz 14 0.523917 1 N dyz - 11 -0.376846 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.530365D+00 - MO Center= 1.5D-15, -3.8D-15, -4.6D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.548454 1 N dyz 12 -0.605173 1 N dxz - 11 -0.446195 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.530365D+00 - MO Center= 2.8D-17, -5.4D-15, -4.1D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.925669 1 N dyy 15 -0.786530 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.530365D+00 - MO Center= -6.7D-15, -4.6D-16, -1.8D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.980013 1 N dxx 15 -0.615598 1 N dzz - 13 -0.364415 1 N dyy 14 0.198344 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.868206D+00 - MO Center= -1.6D-15, -1.6D-15, -1.6D-15, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.623820 1 N s 10 -1.261872 1 N dxx - 13 -1.261872 1 N dyy 15 -1.261872 1 N dzz - 2 1.226684 1 N s 1 -0.434031 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 8 7 9 11 - overlap 1.000 0.999 0.775 0.732 0.871 0.876 0.851 0.945 0.999 0.724 - - - alpha 11 12 13 14 15 - beta 10 12 14 13 15 - overlap 0.902 0.701 0.960 0.949 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7519 (Exact = 3.7500) - - - Task times cpu: 0.8s wall: 0.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 TPSS (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 79.1 - Time prior to 1st pass: 79.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5590264167 -5.46D+01 3.42D-02 1.13D-01 79.3 - 2.61D-03 2.65D-03 - d= 0,ls=0.0,diis 2 -54.5839596309 -2.49D-02 1.26D-02 4.36D-02 79.5 - 6.58D-03 2.14D-02 - d= 0,ls=0.0,diis 3 -54.6022899514 -1.83D-02 2.45D-04 2.13D-06 79.7 - 6.04D-04 1.03D-04 - d= 0,ls=0.0,diis 4 -54.6023172432 -2.73D-05 1.47D-05 1.75D-07 79.9 - 6.36D-05 1.19D-06 - d= 0,ls=0.0,diis 5 -54.6023175474 -3.04D-07 2.29D-07 3.64D-11 80.0 - 9.25D-08 9.28D-13 - - - Total DFT energy = -54.602317547367 - One electron energy = -73.921286579042 - Coulomb energy = 26.100024039595 - Exchange-Corr. energy = -6.781055007921 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999411083 - - Total iterative time = 0.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.422999D+01 - MO Center= -6.1D-16, -5.9D-16, -5.7D-16, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000126 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.512055D-01 - MO Center= -4.6D-13, -4.6D-13, -4.6D-13, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.604644 1 N s 3 0.477481 1 N s - 1 -0.252751 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.091878D-01 - MO Center= 2.7D-13, 5.3D-13, -4.5D-14, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.683243 1 N py 4 0.381678 1 N px - 8 0.300969 1 N py 7 0.168129 1 N px - - Vector 4 Occ=1.000000D+00 E=-3.091878D-01 - MO Center= 2.3D-13, -2.3D-13, 9.3D-14, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.614426 1 N px 5 -0.354134 1 N py - 6 0.331771 1 N pz 7 0.270655 1 N px - 8 -0.155996 1 N py - - Vector 5 Occ=1.000000D+00 E=-3.091878D-01 - MO Center= -2.0D-13, -6.8D-16, 2.5D-13, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.708821 1 N pz 9 0.312236 1 N pz - 4 -0.299675 1 N px - - Vector 6 Occ=0.000000D+00 E= 3.982943D-01 - MO Center= -2.8D-12, -1.7D-12, -6.2D-13, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.922407 1 N px 4 -0.709108 1 N px - 8 0.560076 1 N py 5 -0.430563 1 N py - 9 0.208355 1 N pz 6 -0.160174 1 N pz - - Vector 7 Occ=0.000000D+00 E= 3.982943D-01 - MO Center= 5.6D-13, -8.3D-13, -2.0D-13, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.896969 1 N py 5 -0.689553 1 N py - 7 -0.594882 1 N px 4 0.457321 1 N px - 9 0.222470 1 N pz 6 -0.171026 1 N pz - - Vector 8 Occ=0.000000D+00 E= 3.982943D-01 - MO Center= 7.6D-14, 3.8D-13, -1.3D-12, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.055948 1 N pz 6 -0.811770 1 N pz - 8 -0.299487 1 N py 5 0.230233 1 N py - - Vector 9 Occ=0.000000D+00 E= 4.894570D-01 - MO Center= 2.1D-12, 2.1D-12, 2.1D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.975151 1 N s 2 -1.288802 1 N s - 10 -0.302553 1 N dxx 13 -0.302553 1 N dyy - 15 -0.302553 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.396333D+00 - MO Center= 6.0D-14, 3.2D-14, -1.4D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.603444 1 N dxy 12 -0.651650 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.396333D+00 - MO Center= -1.1D-15, 5.5D-14, 5.8D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.728264 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.396333D+00 - MO Center= 6.5D-14, 2.9D-14, 7.9D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.590848 1 N dxz 11 0.651374 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.396333D+00 - MO Center= 5.6D-15, 3.7D-14, 7.1D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.971904 1 N dzz 13 -0.662316 1 N dyy - 10 -0.309588 1 N dxx 12 -0.192820 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.396333D+00 - MO Center= 7.1D-14, 4.7D-14, 5.1D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.950243 1 N dxx 13 -0.740917 1 N dyy - 15 -0.209326 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.724034D+00 - MO Center= -1.2D-14, -1.2D-14, -1.2D-14, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.668895 1 N s 10 -1.269955 1 N dxx - 13 -1.269955 1 N dyy 15 -1.269955 1 N dzz - 2 1.188643 1 N s 1 -0.432639 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.416568D+01 - MO Center= -3.2D-16, -3.2D-16, -3.3D-16, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.002137 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.626648D-01 - MO Center= -2.9D-14, -2.9D-14, -2.9D-14, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.555895 1 N s 2 0.529450 1 N s - 1 -0.243374 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.315787D-01 - MO Center= -3.6D-14, -3.2D-14, -1.9D-14, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.519463 1 N px 5 0.410205 1 N py - 7 0.365487 1 N px 8 0.288615 1 N py - - Vector 4 Occ=0.000000D+00 E=-1.315787D-01 - MO Center= -1.0D-14, -1.8D-14, -1.4D-14, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.508894 1 N py 4 -0.430008 1 N px - 8 0.358051 1 N py 7 -0.302548 1 N px - - Vector 5 Occ=0.000000D+00 E=-1.315787D-01 - MO Center= -1.3D-14, -1.0D-14, -2.6D-14, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.652757 1 N pz 9 0.459271 1 N pz - 5 -0.169285 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.071110D-01 - MO Center= 1.7D-13, -6.3D-13, -1.4D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.988221 1 N py 5 -0.878874 1 N py - 7 -0.272954 1 N px 4 0.242751 1 N px - 9 0.223846 1 N pz 6 -0.199077 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.071110D-01 - MO Center= -9.9D-13, -2.2D-13, -2.4D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.997631 1 N px 4 -0.887242 1 N px - 9 0.238411 1 N pz 8 0.221550 1 N py - 6 -0.212031 1 N pz 5 -0.197035 1 N py - - Vector 8 Occ=0.000000D+00 E= 5.071110D-01 - MO Center= 6.5D-14, 1.0D-13, -3.7D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.997119 1 N pz 6 -0.886786 1 N pz - 8 -0.274821 1 N py 5 0.244412 1 N py - 7 -0.177258 1 N px 4 0.157644 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.787274D-01 - MO Center= 8.0D-13, 7.9D-13, 7.9D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.000489 1 N s 2 -1.279089 1 N s - 10 -0.341487 1 N dxx 13 -0.341487 1 N dyy - 15 -0.341487 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.553119D+00 - MO Center= 1.4D-14, 4.5D-15, 2.6D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.465516 1 N dxy 12 -0.741801 1 N dxz - 14 0.549377 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.553119D+00 - MO Center= -2.6D-15, 1.5D-14, 8.6D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.595608 1 N dyz 11 -0.639833 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.553119D+00 - MO Center= 1.7D-14, 9.5D-15, 1.8D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.561277 1 N dxz 11 0.663432 1 N dxy - 14 0.340193 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.553119D+00 - MO Center= 1.3D-14, -1.7D-15, 1.2D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.863429 1 N dzz 10 0.856213 1 N dxx - 14 0.190988 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.553119D+00 - MO Center= 4.4D-15, 1.8D-14, 4.1D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.999711 1 N dyy 10 -0.506919 1 N dxx - 15 -0.492792 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.910869D+00 - MO Center= -1.4D-15, -1.4D-15, -1.4D-15, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.613499 1 N s 10 -1.260030 1 N dxx - 13 -1.260030 1 N dyy 15 -1.260030 1 N dzz - 2 1.234126 1 N s 1 -0.433650 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 7 6 8 9 10 - overlap 1.000 0.999 0.904 0.766 0.842 0.942 0.946 0.986 0.998 0.933 - - - alpha 11 12 13 14 15 - beta 11 12 13 14 15 - overlap 0.912 0.982 0.745 0.747 0.999 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7525 (Exact = 3.7500) - - - Task times cpu: 1.0s wall: 1.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.10000000 Hartree-Fock Exchange - 1.00000000 TPSSH (VN Staveroverov, GE Scuseria, J Tao, JP Perdew, J.Chem.Phys. 119, 12129 (2003) doi:10.1063/1.1626543) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 80.1 - Time prior to 1st pass: 80.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5552747484 -5.46D+01 3.24D-02 1.12D-01 80.3 - 2.51D-03 2.35D-03 - d= 0,ls=0.0,diis 2 -54.5850934083 -2.98D-02 1.06D-02 3.28D-02 80.5 - 6.32D-03 1.91D-02 - d= 0,ls=0.0,diis 3 -54.5990965441 -1.40D-02 3.10D-04 4.66D-06 80.6 - 8.31D-04 1.49D-04 - d= 0,ls=0.0,diis 4 -54.5991428669 -4.63D-05 1.22D-05 3.61D-08 80.8 - 7.43D-05 1.32D-06 - d= 0,ls=0.0,diis 5 -54.5991431967 -3.30D-07 8.82D-07 2.88D-10 81.0 - 2.25D-07 1.49D-11 - - - Total DFT energy = -54.599143196737 - One electron energy = -73.929715665972 - Coulomb energy = 26.110671010640 - Exchange-Corr. energy = -6.780098541405 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999414933 - - Total iterative time = 0.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.437458D+01 - MO Center= -5.1D-16, -4.9D-16, -4.9D-16, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000252 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.945523D-01 - MO Center= -3.9D-13, -3.9D-13, -3.9D-13, r^2= 5.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.605248 1 N s 3 0.474350 1 N s - 1 -0.252496 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.373839D-01 - MO Center= 2.4D-13, 5.1D-13, 1.1D-13, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.672772 1 N py 4 0.353840 1 N px - 8 0.295064 1 N py 6 0.191134 1 N pz - 7 0.155187 1 N px - - Vector 4 Occ=1.000000D+00 E=-3.373839D-01 - MO Center= 1.4D-13, -1.7D-13, -1.7D-14, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.667091 1 N px 5 -0.388997 1 N py - 7 0.292572 1 N px 8 -0.170606 1 N py - - Vector 5 Occ=1.000000D+00 E=-3.373839D-01 - MO Center= -1.2D-13, -8.7D-14, 1.7D-13, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.748196 1 N pz 9 0.328144 1 N pz - 4 -0.210104 1 N px - - Vector 6 Occ=0.000000D+00 E= 4.171049D-01 - MO Center= -1.8D-12, -2.2D-12, -1.0D-12, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.798452 1 N py 7 0.656112 1 N px - 5 -0.613038 1 N py 4 -0.503752 1 N px - 9 0.375097 1 N pz 6 -0.287993 1 N pz - - Vector 7 Occ=0.000000D+00 E= 4.171049D-01 - MO Center= 3.4D-14, -1.4D-14, -6.5D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.880466 1 N px 4 -0.676007 1 N px - 8 -0.563661 1 N py 5 0.432770 1 N py - 9 -0.340252 1 N pz 6 0.261240 1 N pz - - Vector 8 Occ=0.000000D+00 E= 4.171049D-01 - MO Center= -4.0D-14, 4.1D-13, -7.9D-13, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.975826 1 N pz 6 -0.749223 1 N pz - 8 -0.503454 1 N py 5 0.386544 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.075056D-01 - MO Center= 1.8D-12, 1.8D-12, 1.8D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.980597 1 N s 2 -1.284632 1 N s - 10 -0.306317 1 N dxx 13 -0.306317 1 N dyy - 15 -0.306317 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.422503D+00 - MO Center= 4.3D-14, 1.7D-14, -6.2D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.148926 1 N dxy 12 -1.136730 1 N dxz - 14 -0.621062 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.422503D+00 - MO Center= -2.4D-15, 2.4D-14, 5.1D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.601273 1 N dyz 12 -0.582745 1 N dxz - 11 0.288119 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.422503D+00 - MO Center= 5.7D-14, 5.8D-14, 5.1D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.261726 1 N dxy 12 1.164506 1 N dxz - 14 0.203737 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.422503D+00 - MO Center= 2.4D-14, 6.8D-14, 1.9D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.993509 1 N dyy 10 -0.559789 1 N dxx - 15 -0.433720 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.422503D+00 - MO Center= 4.8D-14, 2.3D-15, 5.5D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.900108 1 N dzz 10 0.826372 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 2.762447D+00 - MO Center= -1.1D-14, -1.1D-14, -1.1D-14, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.663323 1 N s 10 -1.269047 1 N dxx - 13 -1.269047 1 N dyy 15 -1.269047 1 N dzz - 2 1.192843 1 N s 1 -0.432678 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.430746D+01 - MO Center= -2.3D-16, -2.5D-16, -2.5D-16, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.002341 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.852997D-01 - MO Center= 1.1D-13, 1.1D-13, 1.1D-13, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.556440 1 N s 2 0.528294 1 N s - 1 -0.242784 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.069419D-01 - MO Center= -1.7D-13, -2.1D-13, -1.0D-13, r^2= 9.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.480757 1 N py 4 0.389778 1 N px - 8 0.363074 1 N py 7 0.294365 1 N px - 6 0.219033 1 N pz 9 0.165417 1 N pz - - Vector 4 Occ=0.000000D+00 E=-1.069419D-01 - MO Center= -2.4D-14, 7.8D-15, -5.4D-15, r^2= 9.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.513955 1 N px 5 -0.408069 1 N py - 7 0.388146 1 N px 8 -0.308179 1 N py - - Vector 5 Occ=0.000000D+00 E=-1.069419D-01 - MO Center= 9.0D-15, 1.6D-14, -8.3D-14, r^2= 9.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.618624 1 N pz 9 0.467193 1 N pz - 5 -0.182706 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.312596D-01 - MO Center= 2.8D-14, -3.4D-14, -6.4D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.786335 1 N py 5 0.715820 1 N py - 7 0.680209 1 N px 4 -0.619211 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.312596D-01 - MO Center= -4.5D-13, -3.8D-13, -1.2D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.771115 1 N px 4 0.701965 1 N px - 8 -0.665482 1 N py 5 0.605805 1 N py - 9 -0.208703 1 N pz 6 0.189987 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.312596D-01 - MO Center= 3.8D-14, 3.5D-14, -2.6D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.018553 1 N pz 6 0.927214 1 N pz - 7 0.154072 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.949363D-01 - MO Center= 4.4D-13, 4.4D-13, 4.3D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.003370 1 N s 2 -1.276938 1 N s - 10 -0.343983 1 N dxx 13 -0.343983 1 N dyy - 15 -0.343983 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.580903D+00 - MO Center= 5.0D-15, -2.1D-15, 5.0D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.608972 1 N dxz 11 -0.463230 1 N dxy - 14 -0.436466 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.580903D+00 - MO Center= 6.4D-15, 7.5D-15, 2.5D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.658799 1 N dxy 12 0.490701 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.580903D+00 - MO Center= 1.3D-15, 8.1D-15, 6.1D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.669106 1 N dyz 12 0.410118 1 N dxz - 11 -0.169842 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.580903D+00 - MO Center= 4.5D-15, 7.7D-15, -1.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.953526 1 N dyy 10 -0.730369 1 N dxx - 15 -0.223157 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.580903D+00 - MO Center= 4.3D-15, 7.2D-16, 8.0D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.973142 1 N dzz 10 -0.677265 1 N dxx - 13 -0.295878 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.939741D+00 - MO Center= 7.0D-16, 7.0D-16, 7.1D-16, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.609733 1 N s 10 -1.259350 1 N dxx - 13 -1.259350 1 N dyy 15 -1.259350 1 N dzz - 2 1.236841 1 N s 1 -0.433609 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 7 6 8 9 10 - overlap 1.000 0.999 0.968 0.960 0.976 0.966 0.904 0.915 0.998 0.697 - - - alpha 11 12 13 14 15 - beta 12 11 13 14 15 - overlap 0.792 0.891 0.963 0.973 0.999 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7526 (Exact = 3.7500) - - - Task times cpu: 1.0s wall: 1.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 KT1 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 81.1 - Time prior to 1st pass: 81.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -55.1964300418 -5.52D+01 3.32D-02 1.00D-01 81.2 - 2.92D-03 2.26D-02 - d= 0,ls=0.0,diis 2 -55.2176411325 -2.12D-02 1.31D-02 4.27D-02 81.3 - 7.15D-03 2.27D-02 - d= 0,ls=0.0,diis 3 -55.2359650293 -1.83D-02 8.73D-04 1.20D-04 81.4 - 6.75D-04 4.75D-05 - d= 0,ls=0.0,diis 4 -55.2360329238 -6.79D-05 2.86D-05 4.15D-07 81.5 - 6.03D-05 1.01D-06 - d= 0,ls=0.0,diis 5 -55.2360332683 -3.44D-07 3.10D-07 4.26D-11 81.6 - 4.48D-07 7.61D-11 - - - Total DFT energy = -55.236033268335 - One electron energy = -73.881293303278 - Coulomb energy = 26.064362058988 - Exchange-Corr. energy = -7.419102024046 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999390846 - - Total iterative time = 0.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.437287D+01 - MO Center= 2.3D-17, -4.3D-18, -2.1D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.002921 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.422271D-01 - MO Center= -3.3D-16, -2.1D-16, -1.5D-16, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.617391 1 N s 3 0.485382 1 N s - 1 -0.252693 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.014326D-01 - MO Center= -7.5D-17, 2.1D-16, 4.1D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.662007 1 N py 6 0.386767 1 N pz - 8 0.298383 1 N py 9 0.174325 1 N pz - - Vector 4 Occ=1.000000D+00 E=-3.014326D-01 - MO Center= 4.4D-16, -3.4D-17, 2.3D-18, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.766685 1 N px 7 0.345564 1 N px - - Vector 5 Occ=1.000000D+00 E=-3.014326D-01 - MO Center= -1.2D-16, -1.5D-16, 7.8D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.672582 1 N pz 5 -0.391721 1 N py - 9 0.303149 1 N pz 8 -0.176558 1 N py - - Vector 6 Occ=0.000000D+00 E= 3.799190D-01 - MO Center= -4.7D-15, 1.4D-16, -6.1D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.087797 1 N px 4 -0.841875 1 N px - - Vector 7 Occ=0.000000D+00 E= 3.799190D-01 - MO Center= -1.9D-16, -1.7D-15, 1.1D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.896917 1 N py 5 -0.694148 1 N py - 9 -0.623768 1 N pz 6 0.482750 1 N pz - - Vector 8 Occ=0.000000D+00 E= 3.799190D-01 - MO Center= 4.2D-16, -2.5D-15, -3.6D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.891531 1 N pz 6 -0.689979 1 N pz - 8 0.631447 1 N py 5 -0.488694 1 N py - - Vector 9 Occ=0.000000D+00 E= 4.635023D-01 - MO Center= 4.6D-15, 3.9D-15, 3.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.971845 1 N s 2 -1.290440 1 N s - 10 -0.299069 1 N dxx 13 -0.299069 1 N dyy - 15 -0.299069 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.370329D+00 - MO Center= -5.4D-17, 1.2D-16, 1.9D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.452500 1 N dyz 11 -0.697558 1 N dxy - 12 0.614335 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.370329D+00 - MO Center= -5.4D-17, 1.1D-17, -4.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.215954 1 N dxz 14 -0.903414 1 N dyz - 11 -0.830213 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.370329D+00 - MO Center= 2.1D-17, 1.6D-18, -1.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.349686 1 N dxy 12 1.067638 1 N dxz - 14 0.196156 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.370329D+00 - MO Center= 8.7D-18, 2.6D-17, 4.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.979688 1 N dyy 15 -0.658852 1 N dzz - 10 -0.320835 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.370329D+00 - MO Center= 3.2D-17, 2.4D-17, 6.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.941193 1 N dxx 15 -0.747425 1 N dzz - 13 -0.193768 1 N dyy 14 -0.188663 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.646657D+00 - MO Center= -2.9D-17, -1.9D-17, -4.4D-17, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.670484 1 N s 10 -1.270745 1 N dxx - 13 -1.270745 1 N dyy 15 -1.270745 1 N dzz - 2 1.180264 1 N s 1 -0.426243 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.434614D+01 - MO Center= 4.2D-18, -3.0D-20, -2.4D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.006049 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.574885D-01 - MO Center= 2.3D-17, 3.1D-17, -1.4D-16, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.578190 1 N s 2 0.512730 1 N s - 1 -0.237483 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.276859D-01 - MO Center= 9.3D-18, 8.8D-17, -7.9D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.402844 1 N px 5 0.381994 1 N py - 7 0.323698 1 N px 6 -0.317928 1 N pz - 8 0.306944 1 N py 9 -0.255465 1 N pz - - Vector 4 Occ=0.000000D+00 E=-1.276859D-01 - MO Center= 3.5D-17, 2.6D-17, 2.2D-18, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.487740 1 N pz 4 0.412939 1 N px - 9 0.391914 1 N pz 7 0.331809 1 N px - - Vector 5 Occ=0.000000D+00 E=-1.276859D-01 - MO Center= -4.2D-17, 2.6D-17, -8.2D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.512337 1 N py 8 0.411679 1 N py - 4 -0.276548 1 N px 6 0.265166 1 N pz - 7 -0.222215 1 N px 9 0.213069 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.078504D-01 - MO Center= -1.3D-15, 1.6D-16, -5.1D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.951973 1 N px 4 0.884629 1 N px - 9 -0.378570 1 N pz 6 0.351789 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.078504D-01 - MO Center= -4.4D-16, -1.8D-15, 5.6D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.957764 1 N py 5 0.890011 1 N py - 9 0.300556 1 N pz 6 -0.279294 1 N pz - 7 -0.234469 1 N px 4 0.217882 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.078504D-01 - MO Center= -1.2D-15, 1.4D-15, 3.4D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.910479 1 N pz 6 0.846071 1 N pz - 8 -0.363670 1 N py 5 0.337943 1 N py - 7 0.318423 1 N px 4 -0.295897 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.579913D-01 - MO Center= 2.9D-15, 3.7D-16, -3.3D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.989343 1 N s 2 -1.288653 1 N s - 10 -0.338117 1 N dxx 13 -0.338117 1 N dyy - 15 -0.338117 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.507860D+00 - MO Center= -2.5D-16, -3.6D-17, -1.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.483113 1 N dxy 14 0.888428 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.507860D+00 - MO Center= 4.1D-18, 2.8D-17, 9.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.562552 1 N dxz 14 -0.565202 1 N dyz - 11 0.387723 1 N dxy 13 -0.165524 1 N dyy - - Vector 12 Occ=0.000000D+00 E= 1.507860D+00 - MO Center= 6.1D-17, 2.1D-17, -1.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.373236 1 N dyz 11 -0.795225 1 N dxy - 12 0.689120 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.507860D+00 - MO Center= 2.1D-17, -6.4D-17, -2.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.942408 1 N dyy 15 -0.730027 1 N dzz - 12 0.218504 1 N dxz 10 -0.212381 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.507860D+00 - MO Center= 1.8D-16, 7.9D-19, -5.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.967778 1 N dxx 15 -0.680818 1 N dzz - 13 -0.286960 1 N dyy 12 -0.178515 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 2.840731D+00 - MO Center= 2.1D-17, -1.2D-17, -9.6D-18, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.619361 1 N s 10 -1.260875 1 N dxx - 13 -1.260875 1 N dyy 15 -1.260875 1 N dzz - 2 1.231107 1 N s 1 -0.427643 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 8 9 12 - overlap 1.000 0.998 0.950 0.682 0.717 0.954 0.935 0.938 0.998 0.995 - - - alpha 11 12 13 14 15 - beta 10 10 13 14 15 - overlap 0.707 0.703 0.979 0.985 0.999 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7544 (Exact = 3.7500) - - - Task times cpu: 0.6s wall: 0.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 KT2 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 81.6 - Time prior to 1st pass: 81.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -55.4283180374 -5.54D+01 3.67D-02 1.30D-01 81.8 - 4.07D-03 3.93D-02 - d= 0,ls=0.0,diis 2 -55.4562964917 -2.80D-02 1.43D-02 4.87D-02 81.9 - 8.35D-03 2.85D-02 - d= 0,ls=0.0,diis 3 -55.4778220960 -2.15D-02 1.28D-03 2.49D-04 82.0 - 8.19D-04 5.63D-05 - d= 0,ls=0.0,diis 4 -55.4779514907 -1.29D-04 5.00D-05 1.51D-06 82.1 - 1.39D-04 4.13D-06 - d= 0,ls=0.0,diis 5 -55.4779529405 -1.45D-06 5.74D-07 5.35D-11 82.2 - 9.61D-07 2.97D-10 - d= 0,ls=0.0,diis 6 -55.4779529406 -5.23D-11 1.66D-07 5.88D-12 82.3 - 3.04D-08 9.63D-13 - - - Total DFT energy = -55.477952940562 - One electron energy = -74.003688495301 - Coulomb energy = 26.215241436137 - Exchange-Corr. energy = -7.689505881398 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999437704 - - Total iterative time = 0.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.447062D+01 - MO Center= -1.8D-17, -8.3D-18, 3.0D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.003716 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.583842D-01 - MO Center= 6.4D-18, 7.8D-17, 3.9D-18, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.628504 1 N s 3 0.477021 1 N s - 1 -0.252984 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.144050D-01 - MO Center= -1.2D-16, -9.5D-17, 5.8D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.663650 1 N px 5 0.426039 1 N py - 7 0.283740 1 N px 8 0.182151 1 N py - - Vector 4 Occ=1.000000D+00 E=-3.144050D-01 - MO Center= 4.4D-17, 1.2D-17, 5.0D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.534738 1 N py 6 -0.475563 1 N pz - 4 -0.331802 1 N px 8 0.228624 1 N py - 9 -0.203324 1 N pz - - Vector 5 Occ=1.000000D+00 E=-3.144050D-01 - MO Center= 1.1D-17, 2.1D-17, -3.2D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.629111 1 N pz 5 0.393374 1 N py - 4 -0.267720 1 N px 9 0.268973 1 N pz - 8 0.168185 1 N py - - Vector 6 Occ=0.000000D+00 E= 3.744947D-01 - MO Center= 2.7D-15, 1.9D-16, -4.2D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.085318 1 N px 4 -0.827174 1 N px - 9 -0.166705 1 N pz - - Vector 7 Occ=0.000000D+00 E= 3.744947D-01 - MO Center= -1.7D-16, 1.7D-15, -1.6D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.094454 1 N py 5 -0.834137 1 N py - - Vector 8 Occ=0.000000D+00 E= 3.744947D-01 - MO Center= 5.0D-17, 3.2D-17, 4.5D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.086157 1 N pz 6 -0.827814 1 N pz - 7 0.159782 1 N px - - Vector 9 Occ=0.000000D+00 E= 4.593437D-01 - MO Center= -2.5D-15, -1.9D-15, 1.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.969165 1 N s 2 -1.290521 1 N s - 10 -0.294751 1 N dxx 13 -0.294751 1 N dyy - 15 -0.294751 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.360999D+00 - MO Center= -1.9D-17, -8.9D-17, 4.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.714339 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.360999D+00 - MO Center= 1.7D-16, -1.3D-16, 1.8D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.365366 1 N dxz 11 -1.056793 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.360999D+00 - MO Center= -1.5D-16, 1.2D-16, 9.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.368967 1 N dxy 12 1.056871 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.360999D+00 - MO Center= -1.1D-16, 2.3D-17, -7.7D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.995985 1 N dxx 13 -0.500378 1 N dyy - 15 -0.495606 1 N dzz 14 -0.150551 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.360999D+00 - MO Center= -2.6D-18, 2.7D-17, 6.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.866557 1 N dzz 13 0.856329 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.628767D+00 - MO Center= -3.6D-17, -2.7D-17, -2.4D-17, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.676031 1 N s 10 -1.271736 1 N dxx - 13 -1.271736 1 N dyy 15 -1.271736 1 N dzz - 2 1.174275 1 N s 1 -0.424263 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.443425D+01 - MO Center= 4.2D-18, -4.7D-18, -2.0D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.007120 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.361250D-01 - MO Center= 1.9D-16, 1.6D-16, 9.9D-17, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.581822 1 N s 2 0.512512 1 N s - 1 -0.236469 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.053531D-01 - MO Center= -1.0D-16, 8.4D-17, 9.7D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.527885 1 N px 7 0.429465 1 N px - 6 -0.345263 1 N pz 9 -0.280891 1 N pz - - Vector 4 Occ=0.000000D+00 E=-1.053531D-01 - MO Center= -6.3D-17, -1.3D-16, -1.1D-16, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.402758 1 N pz 5 0.372248 1 N py - 9 0.327667 1 N pz 4 0.322740 1 N px - 8 0.302846 1 N py 7 0.262568 1 N px - - Vector 5 Occ=0.000000D+00 E=-1.053531D-01 - MO Center= 4.7D-17, -8.1D-17, 9.2D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.509215 1 N py 8 0.414276 1 N py - 6 -0.351459 1 N pz 9 -0.285932 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.281413D-01 - MO Center= -2.4D-16, 3.7D-15, 2.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.024448 1 N py 5 0.955920 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.281413D-01 - MO Center= 5.8D-15, 2.5D-16, 1.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.975510 1 N px 4 0.910256 1 N px - 9 -0.324829 1 N pz 6 0.303100 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.281413D-01 - MO Center= 3.9D-16, 1.0D-16, -1.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.973883 1 N pz 6 0.908737 1 N pz - 7 0.320570 1 N px 4 -0.299127 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.783216D-01 - MO Center= -6.0D-15, -4.1D-15, -9.2D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.988584 1 N s 2 -1.289303 1 N s - 10 -0.338004 1 N dxx 13 -0.338004 1 N dyy - 15 -0.338004 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.531005D+00 - MO Center= -6.6D-17, 2.1D-17, -1.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.461278 1 N dxz 14 -0.904511 1 N dyz - 11 0.208772 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.531005D+00 - MO Center= 1.7D-17, -7.5D-17, -8.4D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.262208 1 N dyz 11 0.998025 1 N dxy - 12 0.638565 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.531005D+00 - MO Center= 2.7D-17, 6.2D-17, 3.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.398431 1 N dxy 14 -0.766909 1 N dyz - 12 -0.672871 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.531005D+00 - MO Center= -3.7D-18, -4.0D-17, -6.3D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.982505 1 N dzz 13 -0.649984 1 N dyy - 10 -0.332521 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.531005D+00 - MO Center= -9.8D-17, 2.0D-16, -1.1D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.942004 1 N dxx 13 -0.758977 1 N dyy - 15 -0.183027 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.856155D+00 - MO Center= 2.3D-17, 1.8D-17, -3.6D-18, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.618968 1 N s 10 -1.260880 1 N dxx - 13 -1.260880 1 N dyy 15 -1.260880 1 N dzz - 2 1.230456 1 N s 1 -0.425729 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 7 6 8 9 11 - overlap 1.000 0.997 0.745 0.960 0.769 0.877 0.976 0.869 0.997 0.717 - - - alpha 11 12 13 14 15 - beta 12 11 14 13 15 - overlap 0.766 0.678 0.939 0.943 0.999 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7554 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 M05 (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 82.3 - Time prior to 1st pass: 82.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5156908991 -5.45D+01 3.22D-02 1.30D-01 82.5 - 2.93D-03 4.58D-03 - d= 0,ls=0.0,diis 2 -54.5572792018 -4.16D-02 8.73D-03 2.07D-02 82.6 - 6.99D-03 2.04D-02 - d= 0,ls=0.0,diis 3 -54.5678806810 -1.06D-02 7.07D-04 8.79D-05 82.8 - 1.77D-03 1.84D-04 - d= 0,ls=0.0,diis 4 -54.5680086414 -1.28D-04 1.25D-04 2.80D-06 82.9 - 1.97D-04 1.82D-06 - d= 0,ls=0.0,diis 5 -54.5680105971 -1.96D-06 3.15D-06 2.98D-09 83.0 - 4.89D-06 1.87D-09 - d= 0,ls=0.0,diis 6 -54.5680105983 -1.22D-09 3.49D-07 4.09D-11 83.2 - 2.17D-07 9.26D-12 - - - Total DFT energy = -54.568010598326 - One electron energy = -73.978002855884 - Coulomb energy = 26.169395134549 - Exchange-Corr. energy = -6.759402876991 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999451189 - - Total iterative time = 0.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.446461D+01 - MO Center= 6.0D-17, 2.2D-17, 7.7D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999948 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.374894D-01 - MO Center= 2.2D-14, 2.3D-14, 2.3D-14, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.610883 1 N s 3 0.453037 1 N s - 1 -0.251711 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.649893D-01 - MO Center= -2.6D-15, -2.8D-14, -9.7D-15, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.728120 1 N py 8 0.306415 1 N py - 6 0.289270 1 N pz - - Vector 4 Occ=1.000000D+00 E=-3.649893D-01 - MO Center= -1.3D-14, 1.0D-14, -1.2D-14, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.543813 1 N px 6 0.500331 1 N pz - 5 -0.284530 1 N py 7 0.228852 1 N px - 9 0.210554 1 N pz - - Vector 5 Occ=1.000000D+00 E=-3.649893D-01 - MO Center= -6.7D-16, 1.6D-15, 5.2D-15, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.564007 1 N px 6 -0.541306 1 N pz - 7 0.237351 1 N px 9 -0.227798 1 N pz - - Vector 6 Occ=0.000000D+00 E= 4.580930D-01 - MO Center= 1.3D-13, -1.0D-14, 1.9D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.087724 1 N px 4 -0.825252 1 N px - 9 0.160065 1 N pz - - Vector 7 Occ=0.000000D+00 E= 4.580930D-01 - MO Center= -2.6D-15, 1.4D-13, 9.2D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.929524 1 N py 5 -0.705226 1 N py - 9 0.592943 1 N pz 6 -0.449863 1 N pz - - Vector 8 Occ=0.000000D+00 E= 4.580930D-01 - MO Center= -2.8D-15, -8.5D-15, 1.3D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.915769 1 N pz 6 -0.694790 1 N pz - 8 -0.587153 1 N py 5 0.445471 1 N py - 7 -0.180146 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.563898D-01 - MO Center= -1.2D-13, -1.3D-13, -1.2D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.002971 1 N s 2 -1.266268 1 N s - 10 -0.320648 1 N dxx 13 -0.320648 1 N dyy - 15 -0.320648 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.452474D+00 - MO Center= -3.9D-16, -2.4D-15, -2.4D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.718330 1 N dyz 11 0.187458 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.452474D+00 - MO Center= -1.9D-15, -2.2D-16, 1.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.322798 1 N dxy 12 -1.114467 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.452474D+00 - MO Center= -2.2D-15, -1.6D-15, -2.6D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.255959 1 N dxz 11 1.058474 1 N dxy - 13 -0.302215 1 N dyy 14 -0.167584 1 N dyz - 10 0.156386 1 N dxx - - Vector 13 Occ=0.000000D+00 E= 1.452474D+00 - MO Center= 2.8D-17, -2.5D-15, -1.2D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.884622 1 N dyy 15 -0.765013 1 N dzz - 12 0.386368 1 N dxz 11 0.277332 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.452474D+00 - MO Center= -2.7D-15, -2.2D-16, -1.0D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.980202 1 N dxx 15 -0.626928 1 N dzz - 13 -0.353275 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.796338D+00 - MO Center= 1.8D-16, 1.6D-16, 2.2D-16, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.642343 1 N s 10 -1.265458 1 N dxx - 13 -1.265458 1 N dyy 15 -1.265458 1 N dzz - 2 1.209489 1 N s 1 -0.434478 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.442820D+01 - MO Center= 3.3D-17, 3.3D-17, 3.1D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001600 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.262197D-01 - MO Center= 1.8D-14, 1.8D-14, 1.8D-14, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.600126 1 N s 2 0.508769 1 N s - 1 -0.243687 1 N s - - Vector 3 Occ=0.000000D+00 E=-9.190283D-02 - MO Center= -1.9D-14, -1.6D-14, -7.5D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.444849 1 N px 5 0.390470 1 N py - 7 0.366687 1 N px 8 0.321863 1 N py - 6 0.223625 1 N pz 9 0.184333 1 N pz - - Vector 4 Occ=0.000000D+00 E=-9.190283D-02 - MO Center= 6.3D-15, 1.3D-15, 3.0D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.445452 1 N px 5 -0.426605 1 N py - 7 0.367184 1 N px 8 -0.351649 1 N py - - Vector 5 Occ=0.000000D+00 E=-9.190283D-02 - MO Center= 4.6D-15, 7.0D-15, -3.2D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.574814 1 N pz 9 0.473817 1 N pz - 5 -0.256722 1 N py 8 -0.211615 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.363579D-01 - MO Center= 1.5D-13, 2.9D-13, 3.0D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.698292 1 N pz 8 0.665842 1 N py - 6 -0.654439 1 N pz 5 -0.624026 1 N py - 7 0.351977 1 N px 4 -0.329872 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.363579D-01 - MO Center= 2.8D-15, -1.1D-14, 9.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.777214 1 N py 5 0.728404 1 N py - 9 0.641936 1 N pz 6 -0.601622 1 N pz - 7 0.196725 1 N px 4 -0.184370 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.363579D-01 - MO Center= 1.2D-13, -1.1D-14, -4.9D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.944593 1 N px 4 0.885272 1 N px - 9 0.393891 1 N pz 6 -0.369154 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.739529D-01 - MO Center= -2.7D-13, -2.7D-13, -2.6D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.978241 1 N s 2 -1.297533 1 N s - 10 -0.332817 1 N dxx 13 -0.332817 1 N dyy - 15 -0.332817 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.575478D+00 - MO Center= -4.2D-15, -8.2D-16, -3.9D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.712770 1 N dxz 14 0.226517 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.575478D+00 - MO Center= -3.6D-15, -3.2D-15, 4.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.720863 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.575478D+00 - MO Center= 9.0D-17, -3.3D-15, -4.4D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.704344 1 N dyz 12 -0.237929 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.575478D+00 - MO Center= -6.6D-16, -4.4D-15, -2.1D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.981002 1 N dyy 15 -0.632095 1 N dzz - 10 -0.348906 1 N dxx 14 -0.158951 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.575478D+00 - MO Center= -4.5D-15, -2.6D-16, -2.8D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.932669 1 N dxx 15 -0.773129 1 N dzz - 13 -0.159539 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.860262D+00 - MO Center= 3.7D-16, 3.5D-16, 3.0D-16, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.625058 1 N s 10 -1.262328 1 N dxx - 13 -1.262328 1 N dyy 15 -1.262328 1 N dzz - 2 1.223531 1 N s 1 -0.433882 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 5 8 6 7 9 12 - overlap 1.000 0.997 0.786 0.641 0.745 0.845 0.893 0.877 0.997 0.979 - - - alpha 11 12 13 14 15 - beta 11 10 13 14 15 - overlap 0.794 0.728 0.921 0.967 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7559 (Exact = 3.7500) - - - Task times cpu: 0.9s wall: 0.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.56000000 Hartree-Fock Exchange - 1.00000000 M05-2X (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 83.2 - Time prior to 1st pass: 83.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5459113815 -5.45D+01 2.68D-02 1.14D-01 83.4 - 7.74D-03 1.85D-02 - d= 0,ls=0.0,diis 2 -54.5878699633 -4.20D-02 5.53D-03 1.38D-02 83.5 - 6.38D-03 1.48D-02 - d= 0,ls=0.0,diis 3 -54.5936491463 -5.78D-03 9.83D-04 1.28D-04 83.6 - 6.25D-04 6.14D-05 - d= 0,ls=0.0,diis 4 -54.5937356483 -8.65D-05 5.26D-05 1.14D-06 83.8 - 9.51D-05 2.54D-06 - d= 0,ls=0.0,diis 5 -54.5937363985 -7.50D-07 9.94D-07 1.54D-10 83.9 - 4.61D-07 6.43D-11 - - - Total DFT energy = -54.593736398542 - One electron energy = -73.916135426862 - Coulomb energy = 26.094581290443 - Exchange-Corr. energy = -6.772182262122 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999433621 - - Total iterative time = 0.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.489642D+01 - MO Center= 1.2D-16, 1.1D-16, 1.2D-16, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000428 1 N s - - Vector 2 Occ=1.000000D+00 E=-9.222405D-01 - MO Center= 1.1D-13, 1.1D-13, 1.1D-13, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.587538 1 N s 3 0.503125 1 N s - 1 -0.251697 1 N s - - Vector 3 Occ=1.000000D+00 E=-4.416657D-01 - MO Center= -1.0D-13, -4.2D-14, 5.1D-14, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.685681 1 N px 5 0.336748 1 N py - 7 0.294932 1 N px 6 -0.191815 1 N pz - - Vector 4 Occ=1.000000D+00 E=-4.416657D-01 - MO Center= 1.7D-14, 1.8D-14, 1.8D-14, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.638481 1 N py 4 -0.384716 1 N px - 8 0.274630 1 N py 6 -0.254335 1 N pz - 7 -0.165478 1 N px - - Vector 5 Occ=1.000000D+00 E=-4.416657D-01 - MO Center= 6.8D-15, -5.5D-14, -1.5D-13, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.720327 1 N pz 5 0.315109 1 N py - 9 0.309835 1 N pz - - Vector 6 Occ=0.000000D+00 E= 4.975509D-01 - MO Center= 6.1D-13, 4.1D-13, 2.6D-13, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.862937 1 N px 4 -0.658830 1 N px - 8 0.576713 1 N py 5 -0.440306 1 N py - 9 0.367216 1 N pz 6 -0.280360 1 N pz - - Vector 7 Occ=0.000000D+00 E= 4.975509D-01 - MO Center= 1.1D-14, -4.8D-14, 4.0D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.799534 1 N py 9 -0.721994 1 N pz - 5 -0.610424 1 N py 6 0.551224 1 N pz - 7 -0.227102 1 N px 4 0.173386 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.975509D-01 - MO Center= -1.5D-13, 1.1D-13, 1.7D-13, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.745643 1 N pz 7 -0.644880 1 N px - 6 -0.569279 1 N pz 4 0.492349 1 N px - 8 0.490155 1 N py 5 -0.374221 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.947783D-01 - MO Center= -4.6D-13, -4.5D-13, -4.5D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.968868 1 N s 2 -1.296519 1 N s - 10 -0.302691 1 N dxx 13 -0.302691 1 N dyy - 15 -0.302691 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.497324D+00 - MO Center= 9.3D-17, -1.9D-14, -8.7D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.536821 1 N dyz 11 -0.710975 1 N dxy - 15 0.197478 1 N dzz - - Vector 11 Occ=0.000000D+00 E= 1.497324D+00 - MO Center= -1.2D-14, 4.2D-16, -5.1D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.267786 1 N dxy 12 -0.982694 1 N dxz - 14 0.622552 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.497324D+00 - MO Center= -2.0D-14, -1.5D-14, -2.0D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.415606 1 N dxz 11 0.941821 1 N dxy - 14 0.326538 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.497324D+00 - MO Center= -1.1D-14, 1.6D-15, -1.6D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.927390 1 N dzz 10 -0.725220 1 N dxx - 14 -0.362580 1 N dyz 13 -0.202170 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.497324D+00 - MO Center= -9.5D-15, -2.1D-14, -2.6D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.973331 1 N dyy 10 -0.677233 1 N dxx - 15 -0.296099 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.767971D+00 - MO Center= 3.7D-15, 3.7D-15, 3.7D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.668787 1 N s 10 -1.269927 1 N dxx - 13 -1.269927 1 N dyy 15 -1.269927 1 N dzz - 2 1.188831 1 N s 1 -0.432275 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.484709D+01 - MO Center= 2.5D-17, 3.1D-17, 3.0D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001321 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.907909D-01 - MO Center= -9.9D-14, -9.9D-14, -9.9D-14, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.622587 1 N s 2 0.521399 1 N s - 1 -0.248337 1 N s - - Vector 3 Occ=0.000000D+00 E=-4.379199D-02 - MO Center= 1.9D-13, 8.5D-16, 8.5D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.537135 1 N px 7 0.517225 1 N px - 6 0.241487 1 N pz 9 0.232535 1 N pz - - Vector 4 Occ=0.000000D+00 E=-4.379199D-02 - MO Center= -3.5D-14, 1.5D-13, 8.8D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.493200 1 N py 8 0.474918 1 N py - 6 0.294973 1 N pz 9 0.284039 1 N pz - - Vector 5 Occ=0.000000D+00 E=-4.379199D-02 - MO Center= 9.0D-15, 1.3D-14, -1.3D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.448912 1 N pz 9 0.432272 1 N pz - 5 -0.321844 1 N py 8 -0.309914 1 N py - 4 -0.204307 1 N px 7 -0.196734 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.558550D-01 - MO Center= 1.1D-13, -8.1D-14, 2.4D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.795000 1 N px 4 0.784958 1 N px - 8 0.585951 1 N py 5 -0.578549 1 N py - 9 -0.172928 1 N pz 6 0.170744 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.558550D-01 - MO Center= -3.1D-14, -2.1D-14, 6.9D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.882694 1 N pz 6 0.871544 1 N pz - 7 0.391226 1 N px 4 -0.386284 1 N px - 8 0.270299 1 N py 5 -0.266885 1 N py - - Vector 8 Occ=0.000000D+00 E= 5.558550D-01 - MO Center= 2.8D-13, 4.7D-13, 2.7D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.767378 1 N py 5 0.757684 1 N py - 7 -0.469238 1 N px 4 0.463311 1 N px - 9 -0.442962 1 N pz 6 0.437366 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.994647D-01 - MO Center= -4.1D-13, -4.2D-13, -4.1D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.986674 1 N s 2 -1.291225 1 N s - 10 -0.340123 1 N dxx 13 -0.340123 1 N dyy - 15 -0.340123 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.644156D+00 - MO Center= -2.4D-15, 6.4D-16, -2.0D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.645199 1 N dxz 11 -0.469630 1 N dxy - 14 -0.166418 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.644156D+00 - MO Center= -1.9D-15, -2.6D-15, -2.8D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.446224 1 N dyz 11 0.856991 1 N dxy - 12 0.379921 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.644156D+00 - MO Center= -1.1D-15, -3.0D-15, -3.9D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.378138 1 N dxy 14 -0.917755 1 N dyz - 12 0.334541 1 N dxz 10 0.220990 1 N dxx - - Vector 13 Occ=0.000000D+00 E= 1.644156D+00 - MO Center= -1.3D-15, -3.1D-15, -2.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.966434 1 N dyy 10 -0.646637 1 N dxx - 15 -0.319797 1 N dzz 11 0.285380 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.644156D+00 - MO Center= -1.2D-15, 3.3D-16, -2.3D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.931275 1 N dzz 10 -0.724526 1 N dxx - 11 0.253589 1 N dxy 13 -0.206749 1 N dyy - 14 -0.195830 1 N dyz 12 -0.165627 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 2.849112D+00 - MO Center= -1.6D-15, -1.6D-15, -1.6D-15, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.606218 1 N s 10 -1.260175 1 N dxx - 13 -1.260175 1 N dyy 15 -1.260175 1 N dzz - 2 1.224889 1 N s 1 -0.432138 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 4 8 6 7 9 12 - overlap 1.000 0.998 0.704 0.609 0.762 0.894 0.685 0.688 0.998 0.804 - - - alpha 11 12 13 14 15 - beta 10 10 14 13 15 - overlap 0.758 0.608 0.972 0.983 1.000 + beta 13 14 10 10 15 + overlap 0.894 0.836 0.608 0.717 0.999 -------------------------- Expectation value of S2: -------------------------- = 3.7532 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.71E-4 2.72E-4 2.73E-4 4.55E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.87E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 7.80E-2 8.07E-2 8.40E-2 8.37E-2 8.37E-2 8.37E-2 1.39E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 2.40E-2 2.65E-2 3.10E-2 2.61E-2 2.68E-2 2.79E-2 4.66E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.70E-2 1.75E-2 1.80E-2 1.76E-2 1.80E-2 1.86E-2 3.09E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 3.00E-3 7.25E-3 1.00E-2 7.06E-3 7.33E-3 7.58E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 36 51 60 8.00E-3 1.00E-2 1.20E-2 8.60E-3 8.79E-3 9.10E-3 1.52E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 7.50E-4 1.00E-3 6.17E-4 6.18E-4 6.20E-4 4.77E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.27E-5 4.45E-5 4.82E-5 8.03E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.08E-3 1.08E-3 1.09E-3 9.05E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 3.84E-3 3.85E-3 3.85E-3 6.41E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 7.90E-2 8.17E-2 8.50E-2 8.44E-2 8.44E-2 8.44E-2 1.41E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.00E-3 1.00E-3 2.26E-3 2.32E-3 2.35E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.75E-3 5.00E-3 4.97E-3 4.98E-3 4.99E-3 4.99E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 2.12D-04s - Task times cpu: 0.7s wall: 0.7s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F T T F 0.000000 1.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -42748,12 +12690,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05 metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -42765,7 +12706,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -42780,7 +12721,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -42789,18 +12730,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.27000000 Hartree-Fock Exchange - 1.00000000 M06 (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -54.29651041 - + Non-variational initial energy ------------------------------ @@ -42809,304 +12744,421 @@ set dft:direct F 2-e energy = 19.991720 HOMO = -0.205286 LUMO = -0.205286 + + Time after variat. SCF: 2.5 + Time prior to 1st pass: 2.5 - Time after variat. SCF: 84.0 - Time prior to 1st pass: 84.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 + Heap Space remaining (MW): 13.07 13069819 Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5154926475 -5.45D+01 3.26D-02 1.35D-01 84.2 - 1.20D-03 1.19D-03 - d= 0,ls=0.0,diis 2 -54.5544666604 -3.90D-02 9.46D-03 2.32D-02 84.3 - 6.51D-03 1.97D-02 - d= 0,ls=0.0,diis 3 -54.5660501878 -1.16D-02 5.75D-04 6.37D-05 84.5 - 1.80D-03 2.40D-04 - d= 0,ls=0.0,diis 4 -54.5661969488 -1.47D-04 1.77D-04 3.50D-06 84.7 - 5.34D-04 1.27D-05 - d= 0,ls=0.0,diis 5 -54.5662050650 -8.12D-06 6.43D-06 8.53D-09 84.9 - 3.22D-06 1.07D-08 - d= 0,ls=0.0,diis 6 -54.5662050688 -3.87D-09 1.70D-07 8.63D-12 85.1 - 4.75D-07 1.65D-11 + d= 0,ls=0.0,diis 1 -54.3692927797 -5.44D+01 3.55D-02 1.24D-01 2.5 + 3.45D-03 6.24D-03 + d= 0,ls=0.0,diis 2 -54.3874780326 -1.82D-02 1.53D-02 5.41D-02 2.5 + 8.31D-03 2.86D-02 + d= 0,ls=0.0,diis 3 -54.4111917503 -2.37D-02 1.45D-03 4.04D-04 2.5 + 6.47D-04 1.04D-04 + d= 0,ls=0.0,diis 4 -54.4113491140 -1.57D-04 1.02D-04 4.57D-06 2.5 + 2.50D-04 8.98D-06 + d= 0,ls=0.0,diis 5 -54.4113528137 -3.70D-06 4.04D-06 1.43D-09 2.6 + 1.38D-05 6.91D-08 + d= 0,ls=0.0,diis 6 -54.4113528264 -1.26D-08 6.91D-07 6.74D-11 2.6 + 8.80D-07 1.46D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -54.566205068818 - One electron energy = -73.961299873719 - Coulomb energy = 26.148536150223 - Exchange-Corr. energy = -6.753441345321 + Total DFT energy = -54.411352826352 + One electron energy = -73.880200553134 + Coulomb energy = 26.048332293596 + Exchange-Corr. energy = -6.579484566814 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 6.999999447652 - - Total iterative time = 1.1s + Numeric. integr. density = 6.999999409089 + Total iterative time = 0.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.450576D+01 - MO Center= 3.7D-17, 3.3D-17, 1.9D-17, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.398497D+01 + MO Center= 2.7D-16, 2.6D-16, 2.8D-16, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.999332 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.309321D-01 - MO Center= 1.5D-14, 1.5D-14, 1.5D-14, r^2= 5.7D-01 + 1 0.998562 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.780527D-01 + MO Center= 2.4D-13, 2.4D-13, 2.4D-13, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.607884 1 N s 3 0.466972 1 N s - 1 -0.253289 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.671731D-01 - MO Center= -4.6D-15, 4.4D-15, -1.9D-15, r^2= 7.2D-01 + 2 0.595027 1 N s 3 0.485357 1 N s + 1 -0.253218 1 N s + + Vector 3 Occ=1.000000D+00 E=-2.691827D-01 + MO Center= -3.0D-13, -8.6D-14, -1.6D-13, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.585508 1 N px 5 -0.457163 1 N py - 6 0.272075 1 N pz 7 0.247356 1 N px - 8 -0.193135 1 N py - - Vector 4 Occ=1.000000D+00 E=-3.671731D-01 - MO Center= -9.1D-15, -1.8D-14, -9.3D-15, r^2= 7.2D-01 + 4 0.648386 1 N px 6 0.374483 1 N pz + 7 0.286419 1 N px 5 0.226909 1 N py + 9 0.165425 1 N pz + + Vector 4 Occ=1.000000D+00 E=-2.691827D-01 + MO Center= 1.2D-13, -9.1D-14, -4.4D-14, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.629881 1 N py 6 0.345468 1 N pz - 4 0.331276 1 N px 8 0.266102 1 N py - - Vector 5 Occ=1.000000D+00 E=-3.671731D-01 - MO Center= 1.4D-15, 7.2D-16, -1.1D-15, r^2= 7.2D-01 + 5 0.571701 1 N py 4 -0.402718 1 N px + 6 0.350863 1 N pz 8 0.252544 1 N py + 7 -0.177897 1 N px 9 0.154991 1 N pz + + Vector 5 Occ=1.000000D+00 E=-2.691827D-01 + MO Center= 2.6D-14, 1.8D-14, 4.6D-14, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.657624 1 N pz 4 -0.416268 1 N px - 9 0.277823 1 N pz 7 -0.175858 1 N px - - Vector 6 Occ=0.000000D+00 E= 4.393713D-01 - MO Center= 4.4D-14, 3.8D-16, -2.7D-14, r^2= 2.2D+00 + 6 0.590581 1 N pz 5 -0.483528 1 N py + 9 0.260885 1 N pz 8 -0.213594 1 N py + 4 -0.171883 1 N px + + Vector 6 Occ=0.000000D+00 E= 3.903289D-01 + MO Center= 1.6D-13, -6.9D-14, -6.5D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.934910 1 N px 4 -0.710100 1 N px - 9 -0.583948 1 N pz 6 0.443531 1 N pz - - Vector 7 Occ=0.000000D+00 E= 4.393713D-01 - MO Center= 1.1D-13, -2.7D-15, 1.8D-13, r^2= 2.2D+00 + 7 0.962120 1 N px 4 -0.740245 1 N px + 8 -0.387859 1 N py 9 -0.362380 1 N pz + 5 0.298415 1 N py 6 0.278811 1 N pz + + Vector 7 Occ=0.000000D+00 E= 3.903289D-01 + MO Center= 2.7D-14, -2.0D-13, 2.8D-13, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.934824 1 N pz 6 -0.710035 1 N pz - 7 0.584051 1 N px 4 -0.443609 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.393713D-01 - MO Center= -4.9D-16, 1.6D-13, 2.4D-15, r^2= 2.2D+00 + 9 0.905140 1 N pz 6 -0.696404 1 N pz + 8 -0.616106 1 N py 5 0.474025 1 N py + + Vector 8 Occ=0.000000D+00 E= 3.903289D-01 + MO Center= 8.0D-13, 1.3D-12, 7.7D-13, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.102218 1 N py 5 -0.837177 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.292620D-01 - MO Center= -1.6D-13, -1.6D-13, -1.6D-13, r^2= 1.8D+00 + 8 0.823048 1 N py 5 -0.633244 1 N py + 7 0.522675 1 N px 9 0.506787 1 N pz + 4 -0.402140 1 N px 6 -0.389916 1 N pz + + Vector 9 Occ=0.000000D+00 E= 4.955661D-01 + MO Center= -9.7D-13, -9.7D-13, -9.8D-13, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.007829 1 N s 2 -1.263973 1 N s - 10 -0.326166 1 N dxx 13 -0.326166 1 N dyy - 15 -0.326166 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.457212D+00 - MO Center= -1.8D-16, -1.7D-16, -3.1D-16, r^2= 7.0D-01 + 3 1.989120 1 N s 2 -1.280151 1 N s + 10 -0.315328 1 N dxx 13 -0.315328 1 N dyy + 15 -0.315328 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.374455D+00 + MO Center= 7.9D-15, -1.4D-14, -2.7D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.343795 1 N dyz 11 0.906378 1 N dxy - 12 -0.609259 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.457212D+00 - MO Center= 2.8D-17, -4.0D-16, -4.3D-17, r^2= 7.0D-01 + 14 1.485910 1 N dyz 12 -0.818975 1 N dxz + 11 -0.326974 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.374455D+00 + MO Center= 1.3D-15, -2.2D-14, -3.2D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.463956 1 N dxy 14 -0.904144 1 N dyz - 12 0.187569 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.457212D+00 - MO Center= -3.7D-16, -1.3D-16, -4.4D-16, r^2= 7.0D-01 + 15 0.927938 1 N dzz 13 -0.779944 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.374455D+00 + MO Center= -4.6D-14, -1.7D-14, -1.0D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.603344 1 N dxz 14 0.611934 1 N dyz - 11 0.167246 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.457212D+00 - MO Center= -4.8D-18, -2.8D-16, -7.9D-18, r^2= 7.0D-01 + 10 0.847722 1 N dxx 11 0.643451 1 N dxy + 13 -0.519929 1 N dyy 14 0.448143 1 N dyz + 12 0.438547 1 N dxz 15 -0.327794 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.374455D+00 + MO Center= -2.8D-14, -1.6D-14, -1.7D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.969531 1 N dyy 15 -0.686628 1 N dzz - 10 -0.282903 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.457212D+00 - MO Center= -3.1D-16, -2.8D-17, -3.8D-16, r^2= 7.0D-01 + 12 1.459935 1 N dxz 14 0.705076 1 N dyz + 11 -0.365007 1 N dxy 10 -0.281149 1 N dxx + 13 0.157102 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.374455D+00 + MO Center= -3.0D-14, -2.5D-14, -7.9D-15, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.955154 1 N dxx 15 -0.726352 1 N dzz - 13 -0.228802 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.804531D+00 - MO Center= -1.4D-15, -1.4D-15, -1.4D-15, r^2= 9.2D-01 + 11 1.530299 1 N dxy 10 -0.423720 1 N dxx + 13 0.303149 1 N dyy 14 0.293543 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.639989D+00 + MO Center= 1.5D-15, 1.3D-15, 1.4D-15, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.632483 1 N s 10 -1.264087 1 N dxx - 13 -1.264087 1 N dyy 15 -1.264087 1 N dzz - 2 1.213388 1 N s 1 -0.435005 1 N s - - + 3 1.649935 1 N s 10 -1.266849 1 N dxx + 13 -1.266849 1 N dyy 15 -1.266849 1 N dzz + 2 1.202740 1 N s 1 -0.436154 1 N s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.444923D+01 - MO Center= 9.0D-17, 7.2D-17, 7.8D-17, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.392795D+01 + MO Center= 1.6D-16, 1.7D-16, 1.6D-16, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.001881 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.250501D-01 - MO Center= 4.0D-14, 4.0D-14, 4.0D-14, r^2= 6.5D-01 + 1 1.001733 1 N s + + Vector 2 Occ=1.000000D+00 E=-4.801950D-01 + MO Center= 1.9D-13, 1.9D-13, 1.9D-13, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.574723 1 N s 2 0.504449 1 N s - 1 -0.240042 1 N s - - Vector 3 Occ=0.000000D+00 E=-8.377419D-02 - MO Center= 9.6D-15, -8.3D-16, 8.3D-15, r^2= 1.1D+00 + 3 0.578757 1 N s 2 0.521842 1 N s + 1 -0.244010 1 N s + + Vector 3 Occ=0.000000D+00 E=-9.385992D-02 + MO Center= -4.7D-14, 5.7D-14, 1.3D-14, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.533993 1 N py 8 0.457846 1 N py - 4 -0.271282 1 N px 7 -0.232597 1 N px - 6 -0.167082 1 N pz - - Vector 4 Occ=0.000000D+00 E=-8.377419D-02 - MO Center= -1.1D-15, 4.6D-15, 1.3D-14, r^2= 1.1D+00 + 4 0.562102 1 N px 7 0.416919 1 N px + 5 -0.346570 1 N py 8 -0.257056 1 N py + + Vector 4 Occ=0.000000D+00 E=-9.385992D-02 + MO Center= -1.1D-13, -2.2D-13, -1.8D-13, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.446843 1 N px 6 -0.421857 1 N pz - 7 0.383123 1 N px 9 -0.361700 1 N pz - - Vector 5 Occ=0.000000D+00 E=-8.377419D-02 - MO Center= -4.3D-14, -3.8D-14, -5.6D-14, r^2= 1.1D+00 + 5 0.462163 1 N py 6 0.395425 1 N pz + 8 0.342793 1 N py 9 0.293293 1 N pz + 4 0.259633 1 N px 7 0.192574 1 N px + + Vector 5 Occ=0.000000D+00 E=-9.385992D-02 + MO Center= 1.5D-14, 1.4D-14, 2.4D-14, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.425182 1 N pz 9 0.364551 1 N pz - 4 0.336744 1 N px 5 0.304110 1 N py - 7 0.288725 1 N px 8 0.260744 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.610660D-01 - MO Center= 1.3D-13, 7.3D-13, 2.2D-13, r^2= 1.8D+00 + 6 0.528874 1 N pz 9 0.392274 1 N pz + 5 -0.321962 1 N py 8 -0.238804 1 N py + 4 -0.232373 1 N px 7 -0.172354 1 N px + + Vector 6 Occ=0.000000D+00 E= 4.760059D-01 + MO Center= 9.0D-13, 5.2D-13, -1.5D-13, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.964606 1 N py 5 0.916008 1 N py - 9 -0.291179 1 N pz 6 0.276509 1 N pz - 7 -0.165469 1 N px 4 0.157132 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.610660D-01 - MO Center= 4.4D-13, -1.8D-13, 3.3D-13, r^2= 1.8D+00 + 7 0.891552 1 N px 4 -0.806779 1 N px + 8 0.518507 1 N py 5 -0.469205 1 N py + 9 -0.150175 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.760059D-01 + MO Center= 2.6D-13, -2.8D-13, 6.2D-13, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.780491 1 N px 4 0.741169 1 N px - 9 -0.581190 1 N pz 6 0.551909 1 N pz - 8 0.309326 1 N py 5 -0.293741 1 N py - - Vector 8 Occ=0.000000D+00 E= 5.610660D-01 - MO Center= -7.2D-15, -1.6D-15, 8.5D-15, r^2= 1.8D+00 + 9 0.887437 1 N pz 6 -0.803056 1 N pz + 8 -0.394105 1 N py 7 0.378685 1 N px + 5 0.356632 1 N py 4 -0.342678 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.760059D-01 + MO Center= -3.0D-13, 6.2D-13, 4.0D-13, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.787441 1 N pz 6 0.747769 1 N pz - 7 0.637247 1 N px 4 -0.605142 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.874082D-01 - MO Center= -5.5D-13, -5.4D-13, -5.5D-13, r^2= 1.7D+00 + 8 0.813694 1 N py 5 -0.736325 1 N py + 9 0.525518 1 N pz 6 -0.475549 1 N pz + 7 -0.384707 1 N px 4 0.348127 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.673284D-01 + MO Center= -8.5D-13, -8.5D-13, -8.5D-13, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.982892 1 N s 2 -1.293688 1 N s - 10 -0.334015 1 N dxx 13 -0.334015 1 N dyy - 15 -0.334015 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.568469D+00 - MO Center= -4.7D-15, 2.0D-15, -4.2D-15, r^2= 7.0D-01 + 3 2.009440 1 N s 2 -1.272956 1 N s + 10 -0.352478 1 N dxx 13 -0.352478 1 N dyy + 15 -0.352478 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.502680D+00 + MO Center= -2.0D-14, -1.7D-14, -1.1D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.440774 1 N dxz 11 -0.742141 1 N dxy - 14 -0.605398 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.568469D+00 - MO Center= -2.1D-15, -6.4D-15, -8.6D-16, r^2= 7.0D-01 + 10 0.837440 1 N dxx 13 -0.762150 1 N dyy + 12 0.519170 1 N dxz 14 -0.392896 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.502680D+00 + MO Center= -1.7D-14, -1.6D-14, -2.0D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.504023 1 N dxy 14 -0.714791 1 N dyz - 12 0.471593 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.568469D+00 - MO Center= -5.5D-15, -7.5D-15, -7.7D-15, r^2= 7.0D-01 + 11 1.259934 1 N dxy 12 0.969095 1 N dxz + 14 0.392698 1 N dyz 15 0.313165 1 N dzz + 10 -0.235626 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.502680D+00 + MO Center= -4.4D-15, -2.2D-14, -9.6D-15, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.456054 1 N dyz 12 0.828841 1 N dxz - 11 0.427678 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.568469D+00 - MO Center= -1.1D-16, -7.4D-15, -4.4D-15, r^2= 7.0D-01 + 14 1.223832 1 N dyz 11 -0.804802 1 N dxy + 15 0.495531 1 N dzz 13 -0.408161 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.502680D+00 + MO Center= -9.8D-15, -4.9D-15, -1.6D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.940128 1 N dyy 15 -0.758501 1 N dzz - 10 -0.181627 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.568469D+00 - MO Center= -7.7D-15, -7.5D-16, -3.2D-15, r^2= 7.0D-01 + 14 1.079038 1 N dyz 15 -0.750394 1 N dzz + 10 0.471549 1 N dxx 11 0.317680 1 N dxy + 13 0.278845 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.502680D+00 + MO Center= -4.6D-15, 2.5D-15, -3.2D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.982008 1 N dxx 15 -0.650041 1 N dzz - 13 -0.331967 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.957600D+00 - MO Center= 4.2D-15, 4.1D-15, 4.1D-15, r^2= 9.1D-01 + 12 1.329662 1 N dxz 11 -0.814578 1 N dxy + 13 0.410811 1 N dyy 15 -0.296000 1 N dzz + 14 -0.171271 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.725531D+00 + MO Center= -1.4D-14, -1.4D-14, -1.4D-14, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.628563 1 N s 10 -1.262032 1 N dxx - 13 -1.262032 1 N dyy 15 -1.262032 1 N dzz - 2 1.229375 1 N s 1 -0.435467 1 N s - + 3 1.594233 1 N s 10 -1.257000 1 N dxx + 13 -1.257000 1 N dyy 15 -1.257000 1 N dzz + 2 1.243675 1 N s 1 -0.434384 1 N s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 8 7 6 9 10 - overlap 1.000 0.998 0.896 0.899 0.953 0.923 0.876 0.932 0.998 0.788 + beta 1 2 4 3 5 8 7 6 9 12 + overlap 1.000 0.999 0.807 0.789 0.973 0.758 0.935 0.707 0.998 0.630 alpha 11 12 13 14 15 - beta 11 12 13 14 15 - overlap 0.980 0.767 0.994 0.993 1.000 + beta 13 10 14 11 15 + overlap 0.615 0.767 0.746 0.755 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7546 (Exact = 3.7500) - - - Task times cpu: 1.2s wall: 1.2s + = 3.7527 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.62E-4 2.64E-4 2.66E-4 4.43E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 7.50E-2 7.65E-2 8.00E-2 8.12E-2 8.12E-2 8.12E-2 1.35E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 2.40E-2 2.60E-2 2.90E-2 2.62E-2 2.68E-2 2.80E-2 4.67E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.50E-2 1.77E-2 2.10E-2 1.73E-2 1.81E-2 1.86E-2 3.10E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 4.00E-3 6.75E-3 9.00E-3 7.09E-3 7.34E-3 7.63E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 36 51 60 3.00E-3 5.25E-3 7.00E-3 5.10E-3 5.33E-3 5.70E-3 9.50E-5 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 2.50E-4 1.00E-3 6.21E-4 6.22E-4 6.23E-4 4.79E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.17E-5 4.46E-5 4.72E-5 7.87E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.08E-3 1.08E-3 1.09E-3 9.06E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 4.25E-3 5.00E-3 3.84E-3 3.84E-3 3.84E-3 6.40E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 7.50E-2 7.67E-2 8.00E-2 8.19E-2 8.19E-2 8.19E-2 1.37E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.50E-3 3.00E-3 2.26E-3 2.33E-3 2.36E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.50E-3 5.00E-3 5.02E-3 5.04E-3 5.04E-3 5.04E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F T T F 0.000000 1.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -43124,12 +13176,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05-2X metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -43141,7 +13192,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -43156,7 +13207,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -43165,17 +13216,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-L (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -54.29651041 - + Non-variational initial energy ------------------------------ @@ -43184,1766 +13230,280 @@ set dft:direct F 2-e energy = 19.991720 HOMO = -0.205286 LUMO = -0.205286 + + Time after variat. SCF: 2.6 + Time prior to 1st pass: 2.6 - Time after variat. SCF: 85.1 - Time prior to 1st pass: 85.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 + Heap Space remaining (MW): 13.07 13069819 Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5359754861 -5.45D+01 3.37D-02 1.16D-01 85.3 - 3.25D-03 3.49D-03 - d= 0,ls=0.0,diis 2 -54.5708911987 -3.49D-02 1.01D-02 2.74D-02 85.5 - 7.17D-03 2.29D-02 - d= 0,ls=0.0,diis 3 -54.5844635640 -1.36D-02 4.11D-04 5.35D-05 85.7 - 1.46D-03 2.10D-04 - d= 0,ls=0.0,diis 4 -54.5845436638 -8.01D-05 1.81D-04 6.65D-06 85.9 - 6.57D-06 6.74D-07 - d= 0,ls=0.0,diis 5 -54.5845462864 -2.62D-06 1.76D-06 1.01D-09 86.0 - 4.15D-06 4.97D-09 - d= 0,ls=0.0,diis 6 -54.5845462873 -9.44D-10 1.64D-07 9.13D-12 86.2 - 4.05D-07 4.04D-11 + d= 0,ls=0.0,diis 1 -54.3748087758 -5.44D+01 3.26D-02 8.87D-02 2.6 + 6.47D-03 3.20D-02 + d= 0,ls=0.0,diis 2 -54.3759382422 -1.13D-03 1.74D-02 7.92D-02 2.6 + 8.00D-03 2.65D-02 + d= 0,ls=0.0,diis 3 -54.4042513351 -2.83D-02 1.53D-03 9.27D-04 2.6 + 8.11D-04 3.95D-04 + d= 0,ls=0.0,diis 4 -54.4045544785 -3.03D-04 2.11D-05 2.45D-07 2.7 + 1.43D-05 9.68D-08 + d= 0,ls=0.0,diis 5 -54.4045545047 -2.62D-08 4.43D-06 4.67D-09 2.7 + 2.36D-06 2.32D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -54.584546287318 - One electron energy = -73.948402510879 - Coulomb energy = 26.139259653884 - Exchange-Corr. energy = -6.775403430323 + Total DFT energy = -54.404554504684 + One electron energy = -73.685170078736 + Coulomb energy = 25.815959065974 + Exchange-Corr. energy = -6.535343491922 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 6.999999440451 - - Total iterative time = 1.1s + Numeric. integr. density = 6.999999321712 + Total iterative time = 0.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.428673D+01 - MO Center= -1.1D-16, -1.0D-16, -1.1D-16, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.387337D+01 + MO Center= 8.9D-16, 8.9D-16, 9.0D-16, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.000086 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.957768D-01 - MO Center= -6.7D-14, -6.8D-14, -6.8D-14, r^2= 5.6D-01 + 1 1.000031 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.983937D-01 + MO Center= 8.5D-13, 8.5D-13, 8.5D-13, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.622482 1 N s 3 0.454722 1 N s - 1 -0.254616 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.211314D-01 - MO Center= -1.9D-14, -2.1D-15, -1.0D-14, r^2= 7.2D-01 + 3 0.566811 1 N s 2 0.561549 1 N s + 1 -0.252483 1 N s + + Vector 3 Occ=1.000000D+00 E=-2.391590D-01 + MO Center= -4.1D-13, 1.9D-13, 2.3D-13, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.592592 1 N py 4 -0.519388 1 N px - 8 0.252608 1 N py 7 -0.221403 1 N px - - Vector 4 Occ=1.000000D+00 E=-3.211314D-01 - MO Center= 4.2D-14, 3.7D-14, -3.6D-14, r^2= 7.2D-01 + 4 0.734730 1 N px 7 0.356538 1 N px + 6 -0.169839 1 N pz + + Vector 4 Occ=1.000000D+00 E=-2.391590D-01 + MO Center= -1.5D-14, -8.0D-13, 2.0D-13, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.549375 1 N px 5 0.502201 1 N py - 6 -0.262843 1 N pz 7 0.234186 1 N px - 8 0.214077 1 N py - - Vector 5 Occ=1.000000D+00 E=-3.211314D-01 - MO Center= 2.0D-14, 8.2D-15, 9.0D-14, r^2= 7.2D-01 + 5 0.752085 1 N py 8 0.364959 1 N py + + Vector 5 Occ=1.000000D+00 E=-2.391590D-01 + MO Center= -1.7D-13, 2.3D-14, -1.0D-12, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.742861 1 N pz 9 0.316664 1 N pz - 4 0.226999 1 N px - - Vector 6 Occ=0.000000D+00 E= 4.300089D-01 - MO Center= -1.1D-13, -3.6D-13, 4.5D-14, r^2= 2.2D+00 + 6 0.739593 1 N pz 9 0.358898 1 N pz + 4 0.179741 1 N px + + Vector 6 Occ=0.000000D+00 E= 3.588762D-01 + MO Center= 2.0D-12, 2.7D-12, 9.9D-13, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.040745 1 N py 5 -0.792526 1 N py - 7 0.337651 1 N px 4 -0.257121 1 N px - - Vector 7 Occ=0.000000D+00 E= 4.300089D-01 - MO Center= -2.2D-13, 7.2D-14, -1.0D-14, r^2= 2.2D+00 + 8 0.839418 1 N py 5 -0.664038 1 N py + 7 0.625460 1 N px 4 -0.494782 1 N px + 9 0.306468 1 N pz 6 -0.242437 1 N pz + + Vector 7 Occ=0.000000D+00 E= 3.588762D-01 + MO Center= 4.3D-13, -3.5D-13, 4.5D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.048576 1 N px 4 -0.798489 1 N px - 8 -0.333601 1 N py 5 0.254037 1 N py - - Vector 8 Occ=0.000000D+00 E= 4.300089D-01 - MO Center= 4.9D-15, -4.6D-14, -3.7D-13, r^2= 2.2D+00 + 7 0.853055 1 N px 4 -0.674825 1 N px + 8 -0.672281 1 N py 5 0.531820 1 N py + + Vector 8 Occ=0.000000D+00 E= 3.588762D-01 + MO Center= -3.0D-13, -2.0D-13, 1.1D-12, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.092843 1 N pz 6 -0.832199 1 N pz - - Vector 9 Occ=0.000000D+00 E= 4.858764D-01 - MO Center= 3.3D-13, 3.3D-13, 3.3D-13, r^2= 1.8D+00 + 9 1.041989 1 N pz 6 -0.824285 1 N pz + 7 -0.266164 1 N px 4 0.210554 1 N px + 8 -0.182104 1 N py + + Vector 9 Occ=0.000000D+00 E= 4.879095D-01 + MO Center= -2.1D-12, -2.1D-12, -2.1D-12, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.988455 1 N s 2 -1.275739 1 N s - 10 -0.308147 1 N dxx 13 -0.308147 1 N dyy - 15 -0.308147 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.430564D+00 - MO Center= 9.6D-15, 9.4D-16, -5.3D-16, r^2= 7.0D-01 + 3 1.919443 1 N s 2 -1.336213 1 N s + 10 -0.275807 1 N dxx 13 -0.275807 1 N dyy + 15 -0.275807 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.308038D+00 + MO Center= -6.4D-14, -2.0D-14, -9.2D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.345779 1 N dxy 12 -1.085399 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.430564D+00 - MO Center= -1.2D-15, 8.9D-15, 7.2D-15, r^2= 7.0D-01 + 11 1.053089 1 N dxy 10 -0.650947 1 N dxx + 15 0.640528 1 N dzz 12 0.428777 1 N dxz + 14 0.197285 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.308038D+00 + MO Center= -6.7D-14, -1.3D-13, -1.0D-13, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.616229 1 N dyz 13 -0.328744 1 N dyy - 15 0.241137 1 N dzz 11 -0.163134 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.430564D+00 - MO Center= 5.5D-15, 6.0D-15, 1.3D-14, r^2= 7.0D-01 + 13 0.818628 1 N dyy 15 -0.638787 1 N dzz + 14 0.576193 1 N dyz 11 0.571690 1 N dxy + 12 -0.346533 1 N dxz 10 -0.179841 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.308038D+00 + MO Center= 2.3D-14, -6.8D-14, -5.6D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.027070 1 N dxz 11 0.850666 1 N dxy - 13 -0.567504 1 N dyy 15 0.508799 1 N dzz - 14 -0.229626 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.430564D+00 - MO Center= 5.6D-15, 1.4D-14, 7.7D-15, r^2= 7.0D-01 + 14 1.560718 1 N dyz 13 -0.375712 1 N dyy + 12 -0.340709 1 N dxz 15 0.193530 1 N dzz + 10 0.182182 1 N dxx 11 -0.156427 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.308038D+00 + MO Center= -9.7D-14, -8.5D-14, 2.2D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.866566 1 N dxz 11 0.659350 1 N dxy - 13 0.636639 1 N dyy 15 -0.581386 1 N dzz - 14 0.567077 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.430564D+00 - MO Center= 1.3D-14, 3.1D-15, 5.0D-15, r^2= 7.0D-01 + 11 1.217404 1 N dxy 10 0.592006 1 N dxx + 12 -0.549576 1 N dxz 13 -0.430554 1 N dyy + 14 -0.303421 1 N dyz 15 -0.161452 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.308038D+00 + MO Center= -1.3D-13, -3.1D-14, -1.1D-13, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.991850 1 N dxx 15 -0.587010 1 N dzz - 13 -0.404840 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.841105D+00 - MO Center= -3.7D-15, -3.8D-15, -3.8D-15, r^2= 9.4D-01 + 12 1.509288 1 N dxz 10 0.400330 1 N dxx + 15 -0.343736 1 N dzz 14 0.318081 1 N dyz + 11 0.240067 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 2.350904D+00 + MO Center= 2.5D-14, 2.5D-14, 2.5D-14, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.659421 1 N s 10 -1.268599 1 N dxx - 13 -1.268599 1 N dyy 15 -1.268599 1 N dzz - 2 1.193517 1 N s 1 -0.432129 1 N s - - + 3 1.705550 1 N s 10 -1.275927 1 N dxx + 13 -1.275927 1 N dyy 15 -1.275927 1 N dzz + 2 1.157011 1 N s 1 -0.430576 1 N s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.421809D+01 - MO Center= 3.5D-16, 3.5D-16, 3.5D-16, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.385308D+01 + MO Center= 1.0D-16, 1.1D-16, 1.1D-16, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.003485 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.662965D-01 - MO Center= 7.2D-14, 7.3D-14, 7.2D-14, r^2= 6.7D-01 + 1 0.999228 1 N s + + Vector 2 Occ=1.000000D+00 E=-4.915288D-01 + MO Center= 5.2D-13, 5.2D-13, 5.2D-13, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.610198 1 N s 2 0.491636 1 N s - 1 -0.239973 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.205800D-01 - MO Center= 6.1D-15, -1.2D-13, 4.3D-15, r^2= 1.1D+00 + 3 0.581165 1 N s 2 0.557833 1 N s + 1 -0.253949 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.518623D-01 + MO Center= 5.9D-14, 6.5D-14, 6.1D-14, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.627360 1 N py 8 0.525410 1 N py - - Vector 4 Occ=0.000000D+00 E=-1.205800D-01 - MO Center= -1.3D-13, 1.6D-14, -1.7D-14, r^2= 1.1D+00 + 5 0.574478 1 N py 4 -0.443993 1 N px + 8 0.311345 1 N py 7 -0.240628 1 N px + + Vector 4 Occ=0.000000D+00 E=-1.518623D-01 + MO Center= -5.5D-13, -4.2D-13, 1.2D-15, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.615716 1 N px 7 0.515658 1 N px - - Vector 5 Occ=0.000000D+00 E=-1.205800D-01 - MO Center= 2.9D-14, 1.4D-14, -8.0D-14, r^2= 1.1D+00 + 4 0.576205 1 N px 5 0.458970 1 N py + 7 0.312281 1 N px 8 0.248745 1 N py + + Vector 5 Occ=0.000000D+00 E=-1.518623D-01 + MO Center= 1.5D-13, 1.5D-14, -4.1D-13, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.615591 1 N pz 9 0.515554 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.475939D-01 - MO Center= -1.4D-13, 1.1D-12, -1.9D-14, r^2= 1.8D+00 + 6 0.723798 1 N pz 9 0.392272 1 N pz + + Vector 6 Occ=0.000000D+00 E= 3.759493D-01 + MO Center= 1.3D-12, 1.8D-12, 6.0D-13, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.016694 1 N py 5 0.957914 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.475939D-01 - MO Center= 1.4D-12, 1.7D-13, -6.0D-14, r^2= 1.8D+00 + 8 0.832886 1 N py 5 -0.681472 1 N py + 7 0.628354 1 N px 4 -0.514123 1 N px + 9 0.279279 1 N pz 6 -0.228508 1 N pz + + Vector 7 Occ=0.000000D+00 E= 3.759493D-01 + MO Center= -3.3D-13, 5.7D-14, 5.5D-13, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.015980 1 N px 4 0.957241 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.475939D-01 - MO Center= 5.5D-14, 3.0D-14, 1.4D-12, r^2= 1.8D+00 + 9 0.927042 1 N pz 6 -0.758511 1 N pz + 7 -0.545024 1 N px 4 0.445942 1 N px + + Vector 8 Occ=0.000000D+00 E= 3.759493D-01 + MO Center= 4.1D-13, -4.1D-13, 2.8D-13, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.023557 1 N pz 6 0.964380 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.812802D-01 - MO Center= -1.2D-12, -1.3D-12, -1.2D-12, r^2= 1.7D+00 + 7 0.688945 1 N px 8 -0.680264 1 N py + 4 -0.563699 1 N px 5 0.556596 1 N py + 9 0.478665 1 N pz 6 -0.391647 1 N pz + + Vector 9 Occ=0.000000D+00 E= 5.172342D-01 + MO Center= -1.4D-12, -1.4D-12, -1.4D-12, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.982780 1 N s 2 -1.294458 1 N s - 10 -0.340455 1 N dxx 13 -0.340455 1 N dyy - 15 -0.340455 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.630317D+00 - MO Center= -1.3D-14, -1.3D-14, -1.1D-14, r^2= 7.0D-01 + 3 1.971874 1 N s 2 -1.300078 1 N s + 10 -0.317792 1 N dxx 13 -0.317792 1 N dyy + 15 -0.317792 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.394794D+00 + MO Center= -4.5D-14, -5.6D-14, 7.8D-15, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.323626 1 N dxy 12 0.986233 1 N dxz - 14 0.522602 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.630317D+00 - MO Center= -5.5D-15, -1.1D-14, -3.5D-15, r^2= 7.0D-01 + 11 1.142058 1 N dxy 10 -0.630298 1 N dxx + 13 0.615929 1 N dyy 12 0.311322 1 N dxz + 14 -0.212325 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.394794D+00 + MO Center= 6.3D-15, -4.1D-14, -6.4D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.221309 1 N dyz 11 -0.926652 1 N dxy - 12 0.613984 1 N dxz 15 0.299279 1 N dzz - 13 -0.181423 1 N dyy - - Vector 12 Occ=0.000000D+00 E= 1.630317D+00 - MO Center= -5.8D-15, 5.2D-16, -1.1D-14, r^2= 7.0D-01 + 14 1.282537 1 N dyz 15 -0.552164 1 N dzz + 13 0.525362 1 N dyy 12 -0.401425 1 N dxz + 11 -0.175323 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.394794D+00 + MO Center= -9.3D-14, -5.1D-14, -4.3D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.233849 1 N dxz 14 -0.977814 1 N dyz - 11 -0.548225 1 N dxy 10 0.269843 1 N dxx - 13 -0.159929 1 N dyy - - Vector 13 Occ=0.000000D+00 E= 1.630317D+00 - MO Center= -1.1D-14, -1.4D-16, -5.3D-16, r^2= 7.0D-01 + 11 0.940260 1 N dxy 10 0.758768 1 N dxx + 12 0.537118 1 N dxz 15 -0.537464 1 N dzz + 13 -0.221304 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.394794D+00 + MO Center= -4.7D-14, -6.3D-14, -9.2D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.954073 1 N dxx 15 -0.496780 1 N dzz - 13 -0.457294 1 N dyy 14 0.429238 1 N dyz - 12 -0.288665 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.630317D+00 - MO Center= 2.4D-15, -8.8D-15, -7.4D-15, r^2= 7.0D-01 + 14 1.120183 1 N dyz 12 0.807387 1 N dxz + 15 0.565550 1 N dzz 13 -0.414363 1 N dyy + 11 0.254001 1 N dxy 10 -0.151187 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.394794D+00 + MO Center= -1.9D-14, 1.4D-14, -5.8D-15, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.855788 1 N dyy 15 -0.806912 1 N dzz - 14 0.308103 1 N dyz 11 -0.297788 1 N dxy - 12 0.211322 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 3.074365D+00 - MO Center= 1.5D-14, 1.5D-14, 1.5D-14, r^2= 9.1D-01 + 12 1.342225 1 N dxz 11 -0.846381 1 N dxy + 13 0.352071 1 N dyy 15 -0.293589 1 N dzz + 14 -0.234380 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.471628D+00 + MO Center= -6.2D-15, -6.2D-15, -6.2D-15, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.615720 1 N s 10 -1.260279 1 N dxx - 13 -1.260279 1 N dyy 15 -1.260279 1 N dzz - 2 1.233713 1 N s 1 -0.431784 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 3 5 6 7 8 9 12 - overlap 1.000 0.996 0.719 0.633 0.845 0.887 0.890 0.978 0.996 0.727 - - - alpha 11 12 13 14 15 - beta 11 10 14 13 15 - overlap 0.766 0.668 0.732 0.940 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7581 (Exact = 3.7500) - - - Task times cpu: 1.2s wall: 1.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.54000000 Hartree-Fock Exchange - 1.00000000 M06-2X (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 86.3 - Time prior to 1st pass: 86.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5339108049 -5.45D+01 2.70D-02 1.12D-01 86.5 - 2.59D-03 4.53D-03 - d= 0,ls=0.0,diis 2 -54.5723383874 -3.84D-02 5.75D-03 1.47D-02 86.6 - 6.08D-03 1.44D-02 - d= 0,ls=0.0,diis 3 -54.5786083747 -6.27D-03 9.24D-04 9.84D-05 86.8 - 1.23D-03 3.57D-04 - d= 0,ls=0.0,diis 4 -54.5787575479 -1.49D-04 5.78D-05 4.72D-07 87.0 - 1.50D-04 3.86D-06 - d= 0,ls=0.0,diis 5 -54.5787588466 -1.30D-06 7.84D-06 9.83D-09 87.2 - 2.55D-06 9.02D-10 - d= 0,ls=0.0,diis 6 -54.5787588500 -3.47D-09 5.52D-07 3.88D-11 87.3 - 4.18D-08 2.35D-12 - - - Total DFT energy = -54.578758850025 - One electron energy = -73.924449888534 - Coulomb energy = 26.104350849855 - Exchange-Corr. energy = -6.758659811345 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999427137 - - Total iterative time = 1.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.485305D+01 - MO Center= -3.4D-17, -2.9D-17, -1.4D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000868 1 N s - - Vector 2 Occ=1.000000D+00 E=-9.162487D-01 - MO Center= -2.9D-14, -2.9D-14, -3.0D-14, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.596574 1 N s 3 0.498190 1 N s - 1 -0.252438 1 N s - - Vector 3 Occ=1.000000D+00 E=-4.321535D-01 - MO Center= 3.3D-14, 2.8D-14, 2.9D-14, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.488753 1 N px 6 0.444946 1 N pz - 5 0.426068 1 N py 7 0.211573 1 N px - 9 0.192610 1 N pz 8 0.184438 1 N py - - Vector 4 Occ=1.000000D+00 E=-4.321535D-01 - MO Center= -5.6D-15, -5.6D-15, -5.0D-15, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.632066 1 N pz 5 -0.417200 1 N py - 9 0.273611 1 N pz 4 -0.211722 1 N px - 8 -0.180599 1 N py - - Vector 5 Occ=1.000000D+00 E=-4.321535D-01 - MO Center= -7.9D-15, -3.0D-15, -4.8D-15, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.578520 1 N px 5 -0.512640 1 N py - 7 0.250432 1 N px 8 -0.221914 1 N py - - Vector 6 Occ=0.000000D+00 E= 4.936273D-01 - MO Center= -1.0D-13, -1.6D-14, 1.6D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.074433 1 N px 4 -0.821814 1 N px - 8 0.172549 1 N py 9 -0.163765 1 N pz - - Vector 7 Occ=0.000000D+00 E= 4.936273D-01 - MO Center= 1.5D-14, -1.1D-13, -1.7D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.076112 1 N py 5 -0.823098 1 N py - 9 0.178235 1 N pz - - Vector 8 Occ=0.000000D+00 E= 4.936273D-01 - MO Center= -1.8D-14, 1.6D-14, -1.1D-13, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.073505 1 N pz 6 -0.821104 1 N pz - 7 0.188089 1 N px 8 -0.152345 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.788810D-01 - MO Center= 1.0D-13, 1.0D-13, 1.0D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.975324 1 N s 2 -1.290820 1 N s - 10 -0.305842 1 N dxx 13 -0.305842 1 N dyy - 15 -0.305842 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.504939D+00 - MO Center= 1.3D-15, 1.6D-15, 4.6D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.426134 1 N dyz 11 0.692689 1 N dxy - 12 -0.695854 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.504939D+00 - MO Center= 2.4D-15, 3.9D-15, -7.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.291341 1 N dxy 14 -0.944796 1 N dyz - 12 -0.656373 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.504939D+00 - MO Center= 5.6D-15, 3.8D-15, 6.2D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.429371 1 N dxz 11 0.921229 1 N dxy - 14 0.244840 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.504939D+00 - MO Center= 1.0D-15, 2.3D-15, 5.8D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.987793 1 N dzz 13 -0.554872 1 N dyy - 10 -0.432921 1 N dxx 12 -0.203586 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.504939D+00 - MO Center= 5.4D-15, 4.7D-15, 1.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.898957 1 N dxx 13 -0.828353 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.801399D+00 - MO Center= -1.5D-15, -1.5D-15, -1.5D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.662624 1 N s 10 -1.269167 1 N dxx - 13 -1.269167 1 N dyy 15 -1.269167 1 N dzz - 2 1.190530 1 N s 1 -0.431112 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.480816D+01 - MO Center= 9.7D-18, 3.0D-18, -1.1D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001813 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.898352D-01 - MO Center= 4.5D-14, 4.5D-14, 4.5D-14, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.575507 1 N s 2 0.519600 1 N s - 1 -0.242662 1 N s - - Vector 3 Occ=0.000000D+00 E=-5.119055D-02 - MO Center= 5.5D-15, -5.9D-15, -5.8D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.440505 1 N py 7 -0.410710 1 N px - 5 0.402528 1 N py 4 -0.375302 1 N px - - Vector 4 Occ=0.000000D+00 E=-5.119055D-02 - MO Center= -7.7D-14, -6.9D-14, -2.6D-14, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.435609 1 N px 4 0.398054 1 N px - 8 0.391322 1 N py 5 0.357586 1 N py - - Vector 5 Occ=0.000000D+00 E=-5.119055D-02 - MO Center= 5.3D-15, 9.0D-15, -3.9D-14, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.583894 1 N pz 6 0.533555 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.339630D-01 - MO Center= -1.5D-13, 4.7D-14, -3.2D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.946540 1 N px 7 -0.918264 1 N px - 5 -0.293018 1 N py 8 0.284265 1 N py - 6 0.201411 1 N pz 9 -0.195395 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.339630D-01 - MO Center= -4.4D-14, -2.5D-13, -1.7D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.839043 1 N py 8 -0.813979 1 N py - 6 0.545656 1 N pz 9 -0.529356 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.339630D-01 - MO Center= -5.0D-16, -7.8D-16, 1.5D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.827077 1 N pz 9 -0.802370 1 N pz - 5 -0.482194 1 N py 8 0.467790 1 N py - 4 -0.325263 1 N px 7 0.315546 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.561118D-01 - MO Center= 2.2D-13, 2.3D-13, 2.2D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.034596 1 N s 2 -1.252966 1 N s - 10 -0.372408 1 N dxx 13 -0.372408 1 N dyy - 15 -0.372408 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.579206D+00 - MO Center= -7.5D-17, -2.0D-16, -1.9D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.306495 1 N dxy 12 1.074214 1 N dxz - 14 -0.333418 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.579206D+00 - MO Center= -2.3D-16, -1.8D-16, 5.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.245616 1 N dxz 11 -0.837605 1 N dxy - 14 0.836848 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.579206D+00 - MO Center= 8.5D-18, -6.2D-17, -2.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.477985 1 N dyz 11 0.767516 1 N dxy - 12 -0.472688 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.579206D+00 - MO Center= 6.9D-17, -6.9D-17, -1.8D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.996506 1 N dzz 13 -0.541452 1 N dyy - 10 -0.455054 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.579206D+00 - MO Center= -8.7D-17, -4.2D-17, -1.5D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.876583 1 N dxx 13 -0.835378 1 N dyy - 12 0.243461 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 2.859014D+00 - MO Center= 2.7D-15, 2.7D-15, 2.6D-15, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.563206 1 N s 2 1.264734 1 N s - 10 -1.251249 1 N dxx 13 -1.251249 1 N dyy - 15 -1.251249 1 N dzz 1 -0.435602 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 8 9 12 - overlap 1.000 0.999 0.908 0.899 0.958 0.812 0.852 0.783 0.997 0.989 - - - alpha 11 12 13 14 15 - beta 11 10 13 14 15 - overlap 0.898 0.889 0.994 0.990 0.999 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7525 (Exact = 3.7500) - - - Task times cpu: 1.1s wall: 1.1s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-HF (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 87.4 - Time prior to 1st pass: 87.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5399232236 -5.45D+01 2.45D-02 1.25D-01 87.6 - 1.36D-03 6.48D-03 - d= 0,ls=0.0,diis 2 -54.5847078678 -4.48D-02 4.33D-03 1.30D-02 87.8 - 5.38D-03 1.07D-02 - d= 0,ls=0.0,diis 3 -54.5891380518 -4.43D-03 2.07D-03 6.31D-04 88.0 - 2.40D-03 3.97D-04 - d= 0,ls=0.0,diis 4 -54.5896084216 -4.70D-04 1.41D-04 2.85D-06 88.1 - 1.76D-04 2.02D-06 - d= 0,ls=0.0,diis 5 -54.5896103596 -1.94D-06 5.54D-06 1.02D-08 88.3 - 4.14D-06 4.18D-09 - d= 0,ls=0.0,diis 6 -54.5896103624 -2.89D-09 7.23D-07 4.31D-11 88.5 - 8.03D-07 2.42D-11 - - - Total DFT energy = -54.589610362444 - One electron energy = -73.927860680817 - Coulomb energy = 26.107364496581 - Exchange-Corr. energy = -6.769114178207 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999453914 - - Total iterative time = 1.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.534048D+01 - MO Center= 1.7D-17, 1.6D-17, 3.2D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000885 1 N s - - Vector 2 Occ=1.000000D+00 E=-1.005824D+00 - MO Center= 2.4D-14, 2.5D-14, 2.4D-14, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.570864 1 N s 3 0.535864 1 N s - 1 -0.250685 1 N s - - Vector 3 Occ=1.000000D+00 E=-5.278377D-01 - MO Center= -1.9D-14, -3.2D-14, -1.8D-14, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.601620 1 N py 4 0.371043 1 N px - 6 0.357883 1 N pz 8 0.252613 1 N py - 7 0.155796 1 N px 9 0.150271 1 N pz - - Vector 4 Occ=1.000000D+00 E=-5.278377D-01 - MO Center= -2.6D-15, 1.1D-14, -2.3D-15, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.515445 1 N py 4 -0.441876 1 N px - 6 -0.408366 1 N pz 8 0.216429 1 N py - 7 -0.185538 1 N px 9 -0.171468 1 N pz - - Vector 5 Occ=1.000000D+00 E=-5.278377D-01 - MO Center= 4.4D-15, 3.8D-15, 3.0D-15, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.576938 1 N pz 4 0.542930 1 N px - 9 -0.242249 1 N pz 7 0.227970 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.595304D-01 - MO Center= 6.6D-14, 1.3D-14, -1.9D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.043269 1 N px 4 -0.791017 1 N px - 9 -0.285633 1 N pz 6 0.216570 1 N pz - 8 0.214976 1 N py 5 -0.162997 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.595304D-01 - MO Center= -9.0D-15, 2.9D-14, -9.3D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.019139 1 N py 5 -0.772721 1 N py - 9 -0.302910 1 N pz 7 -0.292936 1 N px - 6 0.229669 1 N pz 4 0.222107 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.595304D-01 - MO Center= 2.1D-14, 3.8D-14, 1.1D-13, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.021210 1 N pz 6 -0.774292 1 N pz - 8 0.362424 1 N py 5 -0.274794 1 N py - 7 0.204912 1 N px 4 -0.155367 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.804765D-01 - MO Center= -7.4D-14, -7.7D-14, -7.5D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.935987 1 N s 2 -1.322734 1 N s - 10 -0.283592 1 N dxx 13 -0.283592 1 N dyy - 15 -0.283592 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.558093D+00 - MO Center= -3.5D-15, 6.1D-16, -1.1D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.293519 1 N dxz 11 -1.091987 1 N dxy - 14 -0.359523 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.558093D+00 - MO Center= 8.9D-16, -3.2D-15, -1.7D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.575486 1 N dyz 11 -0.697029 1 N dxy - 12 -0.154965 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.558093D+00 - MO Center= -4.3D-15, -3.6D-15, -4.5D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.142312 1 N dxy 12 1.113505 1 N dxz - 14 0.597832 1 N dyz 15 0.168748 1 N dzz - - Vector 13 Occ=0.000000D+00 E= 1.558093D+00 - MO Center= -3.3D-16, -2.6D-15, -3.7D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.946838 1 N dzz 13 -0.697878 1 N dyy - 12 -0.250526 1 N dxz 10 -0.248960 1 N dxx - 14 -0.171721 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.558093D+00 - MO Center= -4.1D-15, -2.2D-15, -4.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.967970 1 N dxx 13 -0.700289 1 N dyy - 15 -0.267681 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.769098D+00 - MO Center= 5.4D-16, 5.8D-16, 6.1D-16, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.696834 1 N s 10 -1.274308 1 N dxx - 13 -1.274308 1 N dyy 15 -1.274308 1 N dzz - 2 1.167888 1 N s 1 -0.430678 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.531801D+01 - MO Center= 1.1D-16, 1.0D-16, 1.1D-16, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.001186 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.919622D-01 - MO Center= -2.9D-14, -2.9D-14, -2.9D-14, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.576972 1 N s 2 0.514024 1 N s - 1 -0.241346 1 N s - - Vector 3 Occ=0.000000D+00 E= 8.699049D-04 - MO Center= 5.7D-15, 5.9D-15, 4.5D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.538927 1 N pz 8 -0.404677 1 N py - 6 0.358513 1 N pz 5 -0.269205 1 N py - - Vector 4 Occ=0.000000D+00 E= 8.699049D-04 - MO Center= 4.9D-14, 6.9D-14, 6.5D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.449802 1 N py 9 0.421513 1 N pz - 7 0.309094 1 N px 5 0.299224 1 N py - 6 0.280405 1 N pz 4 0.205620 1 N px - - Vector 5 Occ=0.000000D+00 E= 8.699049D-04 - MO Center= 1.8D-14, -1.9D-15, 3.6D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.598888 1 N px 4 0.398401 1 N px - 8 -0.330831 1 N py 5 -0.220080 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.279205D-01 - MO Center= 8.0D-13, 8.0D-13, 7.9D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.060471 1 N s 2 -1.231698 1 N s - 10 -0.394369 1 N dxx 13 -0.394369 1 N dyy - 15 -0.394369 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 5.552426D-01 - MO Center= -6.8D-13, 1.4D-13, -4.6D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.032950 1 N px 7 -0.902017 1 N px - 5 -0.210870 1 N py 8 0.184141 1 N py - - Vector 8 Occ=0.000000D+00 E= 5.552426D-01 - MO Center= -2.0D-13, -1.0D-12, -6.4D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.034076 1 N py 8 -0.903000 1 N py - 4 0.206531 1 N px 7 -0.180352 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.552426D-01 - MO Center= 5.6D-14, 3.5D-14, -7.1D-13, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.052132 1 N pz 9 -0.918768 1 N pz - - Vector 10 Occ=0.000000D+00 E= 1.541023D+00 - MO Center= -6.0D-15, 5.2D-16, -5.9D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.717125 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.541023D+00 - MO Center= 6.7D-16, -5.8D-15, -4.3D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.696165 1 N dyz 11 -0.337265 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.541023D+00 - MO Center= -7.1D-15, -6.2D-15, -1.8D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.691529 1 N dxy 14 0.327335 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.541023D+00 - MO Center= -4.1D-16, -7.7D-15, -2.9D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.974609 1 N dyy 15 -0.650491 1 N dzz - 10 -0.324117 1 N dxx 12 0.176031 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.541023D+00 - MO Center= -6.7D-15, -2.4D-16, -4.5D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.943083 1 N dxx 15 -0.757208 1 N dzz - 13 -0.185876 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.661461D+00 - MO Center= 3.3D-15, 3.3D-15, 3.3D-15, r^2= 8.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.528397 1 N s 2 1.287700 1 N s - 10 -1.244514 1 N dxx 13 -1.244514 1 N dyy - 15 -1.244514 1 N dzz 1 -0.438280 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 7 8 9 6 10 - overlap 1.000 0.999 0.922 0.688 0.677 0.816 0.785 0.838 0.996 0.800 - - - alpha 11 12 13 14 15 - beta 11 12 13 14 15 - overlap 0.969 0.764 0.833 0.831 0.996 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7512 (Exact = 3.7500) - - - Task times cpu: 1.2s wall: 1.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.52230000 Hartree-Fock Exchange - 1.00000000 M08-HX (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 88.6 - Time prior to 1st pass: 88.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5314480034 -5.45D+01 2.66D-02 1.08D-01 88.7 - 4.99D-03 1.64D-02 - d= 0,ls=0.0,diis 2 -54.5684293624 -3.70D-02 6.07D-03 1.47D-02 88.8 - 6.22D-03 1.40D-02 - d= 0,ls=0.0,diis 3 -54.5747691388 -6.34D-03 9.03D-04 1.08D-04 89.0 - 1.60D-03 1.48D-04 - d= 0,ls=0.0,diis 4 -54.5748986662 -1.30D-04 1.08D-04 1.39D-06 89.1 - 1.70D-04 1.30D-06 - d= 0,ls=0.0,diis 5 -54.5749000218 -1.36D-06 3.72D-06 2.03D-09 89.2 - 4.53D-07 1.69D-10 - d= 0,ls=0.0,diis 6 -54.5749000225 -6.78D-10 1.24D-07 7.12D-12 89.4 - 3.00D-07 1.03D-11 - - - Total DFT energy = -54.574900022496 - One electron energy = -73.897582086957 - Coulomb energy = 26.069415511511 - Exchange-Corr. energy = -6.746733447050 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999415254 - - Total iterative time = 0.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.485785D+01 - MO Center= 1.1D-17, 4.0D-18, -3.9D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999944 1 N s - - Vector 2 Occ=1.000000D+00 E=-9.102559D-01 - MO Center= -1.7D-16, -5.6D-17, -1.5D-16, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.587981 1 N s 3 0.493047 1 N s - 1 -0.251243 1 N s - - Vector 3 Occ=1.000000D+00 E=-4.334682D-01 - MO Center= 1.2D-16, 1.4D-16, 1.0D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.542300 1 N px 5 0.476801 1 N py - 6 0.304428 1 N pz 7 0.238035 1 N px - 8 0.209285 1 N py - - Vector 4 Occ=1.000000D+00 E=-4.334682D-01 - MO Center= 2.5D-17, 3.6D-17, 1.4D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.646342 1 N pz 5 -0.442341 1 N py - 9 0.283703 1 N pz 8 -0.194160 1 N py - - Vector 5 Occ=1.000000D+00 E=-4.334682D-01 - MO Center= 2.6D-17, 1.9D-17, 4.1D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.565098 1 N px 5 -0.437149 1 N py - 6 -0.321978 1 N pz 7 0.248042 1 N px - 8 -0.191881 1 N py - - Vector 6 Occ=0.000000D+00 E= 4.728948D-01 - MO Center= 4.9D-16, -6.3D-16, 1.1D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.873108 1 N py 5 -0.670517 1 N py - 7 -0.666494 1 N px 4 0.511844 1 N px - - Vector 7 Occ=0.000000D+00 E= 4.728948D-01 - MO Center= -7.4D-16, -5.3D-16, 2.9D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.849536 1 N px 4 -0.652414 1 N px - 8 0.633404 1 N py 5 -0.486432 1 N py - 9 -0.292661 1 N pz 6 0.224753 1 N pz - - Vector 8 Occ=0.000000D+00 E= 4.728948D-01 - MO Center= -2.1D-16, -1.5D-16, -9.1D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.058717 1 N pz 6 -0.813058 1 N pz - 8 0.212233 1 N py 7 0.206484 1 N px - 5 -0.162988 1 N py 4 -0.158573 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.780092D-01 - MO Center= 4.8D-16, 1.5D-15, 5.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.984563 1 N s 2 -1.284572 1 N s - 10 -0.313592 1 N dxx 13 -0.313592 1 N dyy - 15 -0.313592 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.480036D+00 - MO Center= -1.5D-16, 2.6D-17, -6.7D-18, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.508053 1 N dxy 12 -0.844635 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.480036D+00 - MO Center= 1.2D-17, -9.3D-17, 6.9D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.710180 1 N dyz 12 -0.255761 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.480036D+00 - MO Center= -5.6D-17, -4.9D-17, -8.6D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.482584 1 N dxz 11 0.838279 1 N dxy - 14 0.243911 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.480036D+00 - MO Center= -4.0D-17, -1.7D-17, 1.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.892407 1 N dzz 10 0.833321 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.480036D+00 - MO Center= -6.7D-17, -1.9D-16, 9.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.991079 1 N dyy 10 -0.549163 1 N dxx - 15 -0.441917 1 N dzz 12 0.151479 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 2.775876D+00 - MO Center= 4.4D-17, 5.7D-17, 1.6D-17, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.653134 1 N s 10 -1.267275 1 N dxx - 13 -1.267275 1 N dyy 15 -1.267275 1 N dzz - 2 1.201511 1 N s 1 -0.434092 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.478304D+01 - MO Center= 6.5D-18, -2.0D-18, -3.6D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.000580 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.774795D-01 - MO Center= -3.4D-16, -5.2D-16, -3.1D-16, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.600042 1 N s 2 0.533324 1 N s - 1 -0.249336 1 N s - - Vector 3 Occ=0.000000D+00 E=-5.356276D-02 - MO Center= 4.6D-17, -7.0D-17, -5.2D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.520607 1 N px 7 0.474233 1 N px - 5 -0.291419 1 N py 8 -0.265460 1 N py - - Vector 4 Occ=0.000000D+00 E=-5.356276D-02 - MO Center= 2.5D-16, 4.3D-16, 2.2D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.514740 1 N py 8 0.468888 1 N py - 4 0.304945 1 N px 7 0.277781 1 N px - - Vector 5 Occ=0.000000D+00 E=-5.356276D-02 - MO Center= -3.8D-17, -1.3D-16, 1.7D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.590038 1 N pz 9 0.537479 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.254583D-01 - MO Center= -2.1D-17, -6.7D-17, -8.6D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.944227 1 N py 5 0.915054 1 N py - 7 -0.344395 1 N px 4 0.333755 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.254583D-01 - MO Center= 6.8D-16, -2.5D-16, -1.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.950861 1 N px 4 0.921483 1 N px - 8 0.344985 1 N py 5 -0.334327 1 N py - - Vector 8 Occ=0.000000D+00 E= 5.254583D-01 - MO Center= -3.1D-17, -1.1D-16, 9.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.004961 1 N pz 6 0.973912 1 N pz - - Vector 9 Occ=0.000000D+00 E= 6.210354D-01 - MO Center= -7.6D-16, 3.5D-16, -8.2D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.981735 1 N s 2 -1.294285 1 N s - 10 -0.331535 1 N dxx 13 -0.331535 1 N dyy - 15 -0.331535 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.612442D+00 - MO Center= 1.5D-16, 1.8D-17, 4.2D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.291478 1 N dxz 11 -0.982180 1 N dxy - 14 0.582699 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.612442D+00 - MO Center= 5.5D-17, 3.3D-17, 4.8D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.283024 1 N dxy 12 1.116530 1 N dxz - 14 -0.324320 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.612442D+00 - MO Center= -4.4D-17, 1.2D-16, -1.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.598032 1 N dyz 11 0.620054 1 N dxy - 12 -0.248082 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.612442D+00 - MO Center= -1.2D-18, -3.4D-17, 1.4D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.998875 1 N dyy 15 -0.535539 1 N dzz - 10 -0.463336 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.612442D+00 - MO Center= 1.7D-16, 6.0D-18, 2.0D-17, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.880983 1 N dxx 15 -0.841416 1 N dzz - 12 -0.152310 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 2.745325D+00 - MO Center= -2.5D-17, -7.1D-17, -3.6D-17, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.620836 1 N s 10 -1.262554 1 N dxx - 13 -1.262554 1 N dyy 15 -1.262554 1 N dzz - 2 1.216500 1 N s 1 -0.433138 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 7 6 8 9 10 - overlap 1.000 0.999 0.906 0.907 0.939 0.824 0.756 0.913 0.999 0.876 - - - alpha 11 12 13 14 15 - beta 12 11 14 13 15 - overlap 0.919 0.883 0.990 0.988 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7524 (Exact = 3.7500) - - - Task times cpu: 0.9s wall: 0.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.56790000 Hartree-Fock Exchange - 1.00000000 M08-SO (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 89.4 - Time prior to 1st pass: 89.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5098592729 -5.45D+01 2.64D-02 1.10D-01 89.6 - 4.68D-03 2.20D-02 - d= 0,ls=0.0,diis 2 -54.5457149290 -3.59D-02 6.47D-03 1.44D-02 89.7 - 5.97D-03 1.31D-02 - d= 0,ls=0.0,diis 3 -54.5518831942 -6.17D-03 9.59D-04 1.32D-04 89.8 - 1.22D-03 9.77D-05 - d= 0,ls=0.0,diis 4 -54.5519980783 -1.15D-04 1.20D-04 1.48D-06 90.0 - 2.52D-04 3.30D-06 - d= 0,ls=0.0,diis 5 -54.5520002774 -2.20D-06 5.18D-06 5.86D-09 90.1 - 3.76D-06 6.78D-09 - d= 0,ls=0.0,diis 6 -54.5520002799 -2.53D-09 2.54D-07 1.26D-11 90.2 - 5.12D-07 1.20D-11 - - - Total DFT energy = -54.552000279938 - One electron energy = -73.898305709477 - Coulomb energy = 26.067775532640 - Exchange-Corr. energy = -6.721470103101 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999405477 - - Total iterative time = 0.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.482577D+01 - MO Center= -2.1D-17, -3.5D-17, -5.5D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999143 1 N s - - Vector 2 Occ=1.000000D+00 E=-9.091797D-01 - MO Center= -3.4D-14, -3.4D-14, -3.4D-14, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.590082 1 N s 3 0.492664 1 N s - 1 -0.252551 1 N s - - Vector 3 Occ=1.000000D+00 E=-4.366268D-01 - MO Center= -4.9D-15, -8.7D-15, -9.9D-15, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.647110 1 N px 6 -0.404173 1 N pz - 7 0.287055 1 N px 9 -0.179289 1 N pz - 5 -0.169471 1 N py - - Vector 4 Occ=1.000000D+00 E=-4.366268D-01 - MO Center= 1.1D-15, -2.1D-14, 1.2D-14, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.611157 1 N pz 5 -0.400926 1 N py - 4 0.276719 1 N px 9 0.271106 1 N pz - 8 -0.177849 1 N py - - Vector 5 Occ=1.000000D+00 E=-4.366268D-01 - MO Center= 2.1D-14, 4.7D-14, 1.5D-14, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.649127 1 N py 4 0.339857 1 N px - 8 0.287949 1 N py 6 0.271955 1 N pz - 7 0.150759 1 N px - - Vector 6 Occ=0.000000D+00 E= 4.649583D-01 - MO Center= -8.0D-14, -1.2D-14, 2.0D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.057466 1 N px 4 -0.814595 1 N px - 9 -0.245426 1 N pz 6 0.189058 1 N pz - 8 0.167966 1 N py - - Vector 7 Occ=0.000000D+00 E= 4.649583D-01 - MO Center= -3.6D-15, 1.3D-14, -9.7D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.801605 1 N py 9 -0.693542 1 N pz - 5 -0.617499 1 N py 6 0.534254 1 N pz - 7 -0.288289 1 N px 4 0.222077 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.649583D-01 - MO Center= -8.5D-15, -9.3D-14, -1.0D-13, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.815750 1 N pz 8 0.732050 1 N py - 6 -0.628394 1 N pz 5 -0.563919 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.572413D-01 - MO Center= 8.6D-14, 8.5D-14, 8.7D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.000005 1 N s 2 -1.273031 1 N s - 10 -0.325150 1 N dxx 13 -0.325150 1 N dyy - 15 -0.325150 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.487034D+00 - MO Center= 6.9D-15, 3.0D-15, -1.7D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.555446 1 N dxy 12 -0.757718 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.487034D+00 - MO Center= 7.5D-15, 8.8D-15, 1.0D-14, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.317511 1 N dyz 12 0.915242 1 N dxz - 11 0.500971 1 N dxy 15 0.212585 1 N dzz - 13 -0.206230 1 N dyy - - Vector 12 Occ=0.000000D+00 E= 1.487034D+00 - MO Center= 8.5D-17, 2.4D-15, 7.4D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.236473 1 N dxz 14 -1.072578 1 N dyz - 11 0.550463 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.487034D+00 - MO Center= 3.0D-15, 2.1D-15, 8.2D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.976565 1 N dzz 10 -0.522178 1 N dxx - 13 -0.454388 1 N dyy 14 -0.317811 1 N dyz - 12 -0.158571 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.487034D+00 - MO Center= 6.3D-15, 7.7D-15, -2.1D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 -0.865140 1 N dyy 10 0.849198 1 N dxx - 12 -0.184894 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 2.839493D+00 - MO Center= -5.9D-16, -6.2D-16, -5.9D-16, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.634538 1 N s 10 -1.264365 1 N dxx - 13 -1.264365 1 N dyy 15 -1.264365 1 N dzz - 2 1.212705 1 N s 1 -0.435540 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.475606D+01 - MO Center= 2.0D-17, -7.1D-18, -4.0D-18, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.999848 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.997722D-01 - MO Center= 8.0D-14, 8.0D-14, 8.0D-14, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.581713 1 N s 2 0.545594 1 N s - 1 -0.250845 1 N s - - Vector 3 Occ=0.000000D+00 E=-4.973980D-02 - MO Center= 4.7D-15, 4.5D-15, 4.1D-15, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.452436 1 N pz 4 0.415835 1 N px - 9 -0.396963 1 N pz 7 0.364849 1 N px - - Vector 4 Occ=0.000000D+00 E=-4.973980D-02 - MO Center= -4.9D-14, 3.9D-14, -4.2D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.416667 1 N px 7 0.365579 1 N px - 6 0.363537 1 N pz 9 0.318964 1 N pz - 5 -0.270011 1 N py 8 -0.236905 1 N py - - Vector 5 Occ=0.000000D+00 E=-4.973980D-02 - MO Center= -3.8D-14, -1.3D-13, -4.4D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.552007 1 N py 8 0.484325 1 N py - 6 0.204495 1 N pz 4 0.179295 1 N px - 9 0.179422 1 N pz 7 0.157312 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.340513D-01 - MO Center= 3.7D-14, 3.3D-15, -2.7D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.826282 1 N px 4 0.790736 1 N px - 9 0.589308 1 N pz 6 -0.563957 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.340513D-01 - MO Center= 1.3D-13, 4.4D-14, 1.9D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.821387 1 N pz 6 0.786051 1 N pz - 7 -0.568755 1 N px 4 0.544287 1 N px - 8 -0.192898 1 N py 5 0.184600 1 N py - - Vector 8 Occ=0.000000D+00 E= 5.340513D-01 - MO Center= -1.7D-14, 1.0D-13, -1.2D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.996402 1 N py 5 0.953537 1 N py - 7 0.170716 1 N px 4 -0.163372 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.217953D-01 - MO Center= -1.3D-13, -1.3D-13, -1.3D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.974109 1 N s 2 -1.299016 1 N s - 10 -0.321497 1 N dxx 13 -0.321497 1 N dyy - 15 -0.321497 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.608990D+00 - MO Center= -3.5D-15, -3.7D-15, 1.4D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.656582 1 N dxy 14 -0.429968 1 N dyz - 12 -0.219249 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.608990D+00 - MO Center= 2.1D-17, 2.0D-16, -3.7D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -1.266145 1 N dyz 12 1.158849 1 N dxz - 11 -0.187546 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.608990D+00 - MO Center= -5.5D-15, -4.7D-15, -5.9D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.262727 1 N dxz 14 1.081565 1 N dyz - 11 0.451240 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.608990D+00 - MO Center= -1.1D-15, -2.0D-15, -5.5D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.992439 1 N dzz 13 -0.560269 1 N dyy - 10 -0.432170 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.608990D+00 - MO Center= -5.0D-15, -4.3D-15, -5.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.895160 1 N dxx 13 -0.818783 1 N dyy - 14 -0.177242 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.802771D+00 - MO Center= -4.5D-16, -4.6D-16, -5.1D-16, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.636750 1 N s 10 -1.265193 1 N dxx - 13 -1.265193 1 N dyy 15 -1.265193 1 N dzz - 2 1.205968 1 N s 1 -0.433748 1 N s - + 3 1.639639 1 N s 10 -1.266053 1 N dxx + 13 -1.266053 1 N dyy 15 -1.266053 1 N dzz + 2 1.199199 1 N s 1 -0.433282 1 N s + alpha - beta orbital overlaps ----------------------------- @@ -44951,407 +13511,136 @@ set dft:direct F alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 8 7 9 10 - overlap 1.000 0.999 0.913 0.911 0.971 0.907 0.817 0.750 0.999 0.923 + overlap 1.000 1.000 0.656 0.707 0.915 0.999 0.928 0.927 0.999 0.715 alpha 11 12 13 14 15 - beta 12 11 13 14 15 - overlap 0.961 0.890 0.985 0.977 1.000 + beta 11 13 12 12 15 + overlap 0.778 0.636 0.706 0.678 0.999 -------------------------- Expectation value of S2: -------------------------- - = 3.7516 (Exact = 3.7500) - - - Task times cpu: 0.9s wall: 0.9s + = 3.7500 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.17E-4 2.18E-4 2.20E-4 4.40E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 6.30E-2 6.47E-2 6.60E-2 6.75E-2 6.75E-2 6.75E-2 1.35E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 2.00E-2 2.22E-2 2.40E-2 2.18E-2 2.23E-2 2.33E-2 4.66E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.40E-2 1.55E-2 1.60E-2 1.45E-2 1.49E-2 1.55E-2 3.10E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 5.00E-3 6.00E-3 7.00E-3 5.92E-3 6.11E-3 6.33E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 30 42 50 3.00E-3 3.75E-3 5.00E-3 4.23E-3 4.42E-3 4.72E-3 9.44E-5 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 5.25E-4 5.30E-4 5.34E-4 4.86E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.81E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.99E-4 9.01E-4 9.06E-4 9.06E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 3.21E-3 3.21E-3 3.21E-3 6.43E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 6.30E-2 6.47E-2 6.60E-2 6.80E-2 6.80E-2 6.80E-2 1.36E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 7.50E-4 1.00E-3 1.88E-3 1.94E-3 1.96E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 3.25E-3 5.00E-3 5.04E-3 5.05E-3 5.06E-3 5.06E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.00E-2 9.52E-2 9.90E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 +dft:total 1 1 1 9.60E-2 0.10 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F T T F 0.000000 1.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 7 - Alpha electrons : 5 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 15 - number of shells: 6 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 4.0 434 - Grid pruning is: on - Number of quadrature shells: 49 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M11-L (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -54.29651041 - - Non-variational initial energy - ------------------------------ - - Total energy = -53.813956 - 1-e energy = -73.805676 - 2-e energy = 19.991720 - HOMO = -0.205286 - LUMO = -0.205286 - - Time after variat. SCF: 90.3 - Time prior to 1st pass: 90.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 - Stack Space remaining (MW): 13.11 13106978 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5170371546 -5.45D+01 3.18D-02 1.21D-01 90.4 - 5.58D-03 5.91D-02 - d= 0,ls=0.0,diis 2 -54.5445282886 -2.75D-02 1.20D-02 2.83D-02 90.6 - 6.47D-03 1.85D-02 - d= 0,ls=0.0,diis 3 -54.5578545139 -1.33D-02 1.06D-03 3.67D-04 90.7 - 1.24D-03 8.52D-04 - d= 0,ls=0.0,diis 4 -54.5580942139 -2.40D-04 2.13D-04 5.73D-06 90.9 - 4.82D-04 1.63D-05 - d= 0,ls=0.0,diis 5 -54.5581033256 -9.11D-06 1.44D-05 5.68D-08 91.0 - 1.79D-04 1.52D-06 - d= 0,ls=0.0,diis 6 -54.5581038748 -5.49D-07 5.44D-06 8.14D-09 91.2 - 3.41D-06 5.27D-09 - - - Total DFT energy = -54.558103874814 - One electron energy = -73.928438836998 - Coulomb energy = 26.131775493076 - Exchange-Corr. energy = -6.761440530892 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 6.999999353316 - - Total iterative time = 0.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.464106D+01 - MO Center= 9.3D-18, -6.8D-18, 1.1D-17, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.005593 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.436654D-01 - MO Center= -7.1D-15, -7.0D-15, -7.2D-15, r^2= 5.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.647648 1 N s 3 0.396927 1 N s - 1 -0.246154 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.252823D-01 - MO Center= 5.2D-15, -4.2D-15, -3.6D-16, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.696206 1 N px 7 0.326017 1 N px - 5 -0.315235 1 N py - - Vector 4 Occ=1.000000D+00 E=-3.252823D-01 - MO Center= -1.1D-15, 3.1D-15, 1.2D-14, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.732268 1 N pz 9 0.342904 1 N pz - 5 0.239869 1 N py - - Vector 5 Occ=1.000000D+00 E=-3.252823D-01 - MO Center= 3.3D-15, 8.1D-15, -4.4D-15, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.660960 1 N py 4 0.330228 1 N px - 8 0.309512 1 N py 6 -0.218769 1 N pz - 7 0.154638 1 N px - - Vector 6 Occ=0.000000D+00 E= 4.046225D-01 - MO Center= -5.7D-14, -2.5D-15, 1.6D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.054087 1 N px 4 -0.825030 1 N px - 9 -0.287491 1 N pz 6 0.225019 1 N pz - - Vector 7 Occ=0.000000D+00 E= 4.046225D-01 - MO Center= 4.4D-15, -2.4D-14, 1.1D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.993561 1 N py 5 -0.777657 1 N py - 9 -0.426101 1 N pz 6 0.333508 1 N pz - 7 -0.167176 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.046225D-01 - MO Center= -2.6D-14, -4.9D-14, -1.0D-13, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.965639 1 N pz 6 -0.755803 1 N pz - 8 0.454518 1 N py 5 -0.355750 1 N py - 7 0.240056 1 N px 4 -0.187891 1 N px - - Vector 9 Occ=0.000000D+00 E= 4.763495D-01 - MO Center= 7.5D-14, 7.2D-14, 7.4D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.012566 1 N s 2 -1.250177 1 N s - 10 -0.318247 1 N dxx 13 -0.318247 1 N dyy - 15 -0.318247 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.400983D+00 - MO Center= 2.3D-16, 7.2D-16, 7.5D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.692646 1 N dyz 12 0.260622 1 N dxz - 11 0.237384 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.400983D+00 - MO Center= 5.6D-16, -3.0D-16, 3.7D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.411986 1 N dxz 11 -0.998615 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.400983D+00 - MO Center= 3.4D-16, 7.3D-16, 5.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.394466 1 N dxy 12 0.964146 1 N dxz - 14 -0.347615 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.400983D+00 - MO Center= 2.7D-17, 7.6D-16, 5.6D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.925590 1 N dyy 15 -0.787442 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.400983D+00 - MO Center= 1.3D-15, 2.2D-16, 2.2D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.989017 1 N dxx 15 -0.612108 1 N dzz - 13 -0.376910 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.799366D+00 - MO Center= 3.2D-16, 3.5D-16, 3.5D-16, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.645066 1 N s 10 -1.265886 1 N dxx - 13 -1.265886 1 N dyy 15 -1.265886 1 N dzz - 2 1.206965 1 N s 1 -0.425341 1 N s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.457834D+01 - MO Center= 1.5D-17, 1.4D-17, 1.1D-17, r^2= 1.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.007981 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.670375D-01 - MO Center= 4.0D-14, 4.0D-14, 4.0D-14, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.553683 1 N s 3 0.551742 1 N s - 1 -0.239513 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.449244D-01 - MO Center= 2.3D-15, -2.9D-15, 1.3D-14, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.479856 1 N py 6 -0.456449 1 N pz - 8 0.328546 1 N py 9 -0.312519 1 N pz - 4 0.163847 1 N px - - Vector 4 Occ=0.000000D+00 E=-1.449244D-01 - MO Center= -4.7D-14, -8.0D-15, -2.7D-14, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.566246 1 N px 7 0.387695 1 N px - 6 0.352920 1 N pz 9 0.241636 1 N pz - - Vector 5 Occ=0.000000D+00 E=-1.449244D-01 - MO Center= 1.9D-14, -1.4D-14, -1.0D-14, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.463600 1 N py 6 0.364082 1 N pz - 4 -0.343471 1 N px 8 0.317416 1 N py - 9 0.249278 1 N pz 7 -0.235167 1 N px - - Vector 6 Occ=0.000000D+00 E= 4.865443D-01 - MO Center= 2.5D-13, 1.9D-13, 1.1D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.792976 1 N px 4 -0.698980 1 N px - 8 0.598773 1 N py 5 -0.527797 1 N py - 9 0.348343 1 N pz 6 -0.307052 1 N pz - - Vector 7 Occ=0.000000D+00 E= 4.865443D-01 - MO Center= -1.5D-14, 2.1D-14, -3.9D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.862323 1 N py 5 -0.760107 1 N py - 7 -0.585390 1 N px 4 0.516001 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.865443D-01 - MO Center= -3.4D-14, -7.6D-15, 9.0D-14, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.982313 1 N pz 6 -0.865875 1 N pz - 7 -0.370392 1 N px 4 0.326488 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.697039D-01 - MO Center= -2.0D-13, -2.0D-13, -1.9D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.930321 1 N s 2 -1.328584 1 N s - 10 -0.283587 1 N dxx 13 -0.283587 1 N dyy - 15 -0.283587 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.447903D+00 - MO Center= -4.4D-15, 8.0D-16, -4.5D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.714349 1 N dxz 14 -0.224692 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.447903D+00 - MO Center= -6.2D-16, -5.0D-15, 2.0D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.291423 1 N dxy 14 -1.147045 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.447903D+00 - MO Center= -4.9D-15, -5.9D-15, -5.6D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.267442 1 N dyz 11 1.147616 1 N dxy - 12 0.225406 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.447903D+00 - MO Center= -6.3D-15, -1.3D-16, -2.7D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.964697 1 N dxx 15 -0.696823 1 N dzz - 13 -0.267874 1 N dyy 14 0.153100 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.447903D+00 - MO Center= -4.0D-16, -5.6D-15, -3.4D-15, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.960119 1 N dyy 15 -0.715132 1 N dzz - 10 -0.244988 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 2.592014D+00 - MO Center= 3.9D-16, 4.7D-16, 3.7D-16, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.698114 1 N s 10 -1.274206 1 N dxx - 13 -1.274206 1 N dyy 15 -1.274206 1 N dzz - 2 1.169206 1 N s 1 -0.420759 1 N s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 8 9 12 - overlap 1.000 0.997 0.727 0.712 0.892 0.664 0.880 0.711 0.997 0.823 - - - alpha 11 12 13 14 15 - beta 10 11 14 13 15 - overlap 0.843 0.707 0.993 0.984 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7558 (Exact = 3.7500) - - - Task times cpu: 0.9s wall: 0.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -45364,25 +13653,16 @@ set dft:direct F Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 30 - This is a Direct SCF calculation. AO basis - number of functions: 15 number of shells: 6 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - + M06 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -45394,7 +13674,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -45409,7 +13689,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -45418,25 +13698,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -54.29651041 - + Non-variational initial energy ------------------------------ @@ -45445,304 +13712,417 @@ set dft:direct F 2-e energy = 19.991720 HOMO = -0.205286 LUMO = -0.205286 + + Time after variat. SCF: 2.7 + Time prior to 1st pass: 2.7 - Time after variat. SCF: 91.2 - Time prior to 1st pass: 91.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996039 + Heap Space remaining (MW): 13.07 13069819 Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5287615807 -5.45D+01 2.42D-02 1.12D-01 91.3 - 4.69D-03 1.27D-02 - d= 0,ls=0.0,diis 2 -54.5667480181 -3.80D-02 4.62D-03 9.92D-03 91.5 - 5.31D-03 1.20D-02 - d= 0,ls=0.0,diis 3 -54.5712177307 -4.47D-03 1.13D-03 1.58D-04 91.6 - 1.84D-03 2.56D-04 - d= 0,ls=0.0,diis 4 -54.5714359735 -2.18D-04 2.06D-04 3.92D-06 91.7 - 4.20D-04 8.88D-06 - d= 0,ls=0.0,diis 5 -54.5714427004 -6.73D-06 1.40D-05 3.24D-08 91.9 - 1.51D-05 2.28D-08 - d= 0,ls=0.0,diis 6 -54.5714427157 -1.53D-08 8.62D-07 7.27D-11 92.0 - 8.29D-07 1.67D-10 + d= 0,ls=0.0,diis 1 -52.5798174102 -5.26D+01 1.55D-02 1.55D-01 2.7 + 6.98D-03 7.85D-02 + d= 0,ls=0.0,diis 2 -52.5951606156 -1.53D-02 8.26D-03 5.84D-03 2.7 + 5.47D-03 3.99D-03 + d= 0,ls=0.0,diis 3 -52.5961322084 -9.72D-04 4.25D-03 5.19D-03 2.7 + 1.47D-03 1.46D-03 + d= 0,ls=0.0,diis 4 -52.5980292093 -1.90D-03 8.03D-05 4.41D-06 2.8 + 4.37D-04 1.63D-05 + d= 0,ls=0.0,diis 5 -52.5980364078 -7.20D-06 1.31D-05 4.30D-08 2.8 + 6.34D-06 1.89D-08 + d= 0,ls=0.0,diis 6 -52.5980364268 -1.90D-08 1.82D-07 1.52D-11 2.8 + 2.64D-07 6.39D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -54.571442715732 - One electron energy = -73.870387885146 - Coulomb energy = 26.036501759860 - Exchange-Corr. energy = -6.737556590446 + Total DFT energy = -52.598036426797 + One electron energy = -73.217714427286 + Coulomb energy = 25.267123160532 + Exchange-Corr. energy = -4.647445160042 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 6.999999411862 - - Total iterative time = 0.8s + Numeric. integr. density = 6.999999184874 + Total iterative time = 0.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.474337D+01 - MO Center= -4.6D-18, -4.8D-18, 2.1D-17, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.353996D+01 + MO Center= -6.3D-16, -6.2D-16, -6.5D-16, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.999746 1 N s - - Vector 2 Occ=1.000000D+00 E=-9.354135D-01 - MO Center= -1.3D-16, -1.1D-16, 1.1D-18, r^2= 6.0D-01 + 1 0.993031 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.892769D-01 + MO Center= -4.8D-13, -4.8D-13, -4.8D-13, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.573917 1 N s 3 0.523380 1 N s - 1 -0.251760 1 N s - - Vector 3 Occ=1.000000D+00 E=-4.766854D-01 - MO Center= -1.5D-17, -5.5D-18, -3.2D-17, r^2= 7.4D-01 + 2 0.545018 1 N s 3 0.530800 1 N s + 1 -0.255048 1 N s + + Vector 3 Occ=1.000000D+00 E=-1.830781D-01 + MO Center= 5.8D-13, 2.2D-13, 4.2D-13, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.606905 1 N py 4 -0.485216 1 N px - 8 0.267496 1 N py 7 -0.213861 1 N px - - Vector 4 Occ=1.000000D+00 E=-4.766854D-01 - MO Center= 1.1D-16, 2.9D-17, 1.4D-16, r^2= 7.4D-01 + 4 0.552171 1 N px 6 0.420735 1 N pz + 7 0.304609 1 N px 5 0.240964 1 N py + 9 0.232101 1 N pz + + Vector 4 Occ=1.000000D+00 E=-1.830781D-01 + MO Center= -1.9D-13, 1.7D-13, -3.1D-14, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.730217 1 N pz 9 0.321846 1 N pz - 5 0.236952 1 N py 4 0.153170 1 N px - - Vector 5 Occ=1.000000D+00 E=-4.766854D-01 - MO Center= 9.0D-17, 8.3D-17, -6.8D-17, r^2= 7.4D-01 + 5 0.642391 1 N py 8 0.354379 1 N py + 4 -0.346180 1 N px 7 -0.190972 1 N px + + Vector 5 Occ=1.000000D+00 E=-1.830781D-01 + MO Center= -6.0D-14, -6.1D-14, -6.6D-14, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.594918 1 N px 5 0.433986 1 N py - 6 -0.265616 1 N pz 7 0.262213 1 N px - 8 0.191281 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.234600D-01 - MO Center= 2.6D-16, 6.7D-16, -2.5D-16, r^2= 2.1D+00 + 6 0.596229 1 N pz 4 -0.339471 1 N px + 9 0.328914 1 N pz 5 -0.263143 1 N py + 7 -0.187272 1 N px + + Vector 6 Occ=0.000000D+00 E= 4.722988D-01 + MO Center= -3.2D-12, -1.4D-12, -1.5D-12, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.959713 1 N py 5 -0.737912 1 N py - 9 -0.407770 1 N pz 7 0.347136 1 N px - 6 0.313529 1 N pz 4 -0.266908 1 N px - - Vector 7 Occ=0.000000D+00 E= 5.234600D-01 - MO Center= 3.3D-16, -2.0D-16, -5.1D-17, r^2= 2.1D+00 + 7 0.910188 1 N px 4 -0.748836 1 N px + 9 0.413905 1 N pz 8 0.403472 1 N py + 6 -0.340530 1 N pz 5 -0.331947 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.722988D-01 + MO Center= 5.5D-13, -1.1D-12, -7.7D-14, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.991249 1 N px 4 -0.762159 1 N px - 8 -0.437107 1 N py 5 0.336086 1 N py - 9 -0.184907 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.234600D-01 - MO Center= -1.2D-16, -1.1D-16, -4.0D-16, r^2= 2.1D+00 + 8 0.971795 1 N py 5 -0.799521 1 N py + 7 -0.462006 1 N px 4 0.380104 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.722988D-01 + MO Center= 3.0D-13, 2.0D-13, -8.3D-13, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.003674 1 N pz 6 -0.771713 1 N pz - 7 0.323651 1 N px 8 0.309381 1 N py - 4 -0.248851 1 N px 5 -0.237879 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.314039D-01 - MO Center= -5.5D-16, -6.4D-16, 6.8D-16, r^2= 1.7D+00 + 9 0.993236 1 N pz 6 -0.817161 1 N pz + 7 -0.347359 1 N px 4 0.285781 1 N px + 8 -0.235317 1 N py 5 0.193601 1 N py + + Vector 9 Occ=0.000000D+00 E= 5.561479D-01 + MO Center= 2.3D-12, 2.3D-12, 2.3D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.962066 1 N s 2 -1.303594 1 N s - 10 -0.301556 1 N dxx 13 -0.301556 1 N dyy - 15 -0.301556 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.522473D+00 - MO Center= 2.8D-16, 2.2D-16, -1.9D-16, r^2= 7.0D-01 + 3 2.001253 1 N s 2 -1.276893 1 N s + 10 -0.336777 1 N dxx 13 -0.336777 1 N dyy + 15 -0.336777 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.496371D+00 + MO Center= 6.9D-14, 7.8D-14, 8.0D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.403436 1 N dxz 11 -0.984059 1 N dxy - 14 0.205479 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.522473D+00 - MO Center= -8.1D-17, 1.6D-16, 2.0D-16, r^2= 7.0D-01 + 14 1.189303 1 N dyz 12 0.970723 1 N dxz + 11 0.795538 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.496371D+00 + MO Center= -2.0D-15, 4.4D-14, 5.5D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.514237 1 N dyz 12 -0.585346 1 N dxz - 11 -0.476487 1 N dxy 13 -0.192554 1 N dyy - 15 0.177184 1 N dzz - - Vector 12 Occ=0.000000D+00 E= 1.522473D+00 - MO Center= 3.6D-17, 2.2D-16, 1.6D-17, r^2= 7.0D-01 + 14 1.205142 1 N dyz 12 -0.937834 1 N dxz + 11 -0.705883 1 N dxy 10 -0.215364 1 N dxx + 15 0.195267 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.496371D+00 + MO Center= 6.1D-14, 6.5D-14, 1.5D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.932484 1 N dyy 10 -0.636695 1 N dxx - 11 -0.439580 1 N dxy 15 -0.295788 1 N dzz - 12 -0.276565 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.522473D+00 - MO Center= -1.2D-16, -2.8D-17, -7.2D-17, r^2= 7.0D-01 + 13 0.868833 1 N dyy 11 0.637901 1 N dxy + 10 -0.591313 1 N dxx 12 -0.460225 1 N dxz + 15 -0.277519 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.496371D+00 + MO Center= 7.4D-14, 7.4D-15, 1.9D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.226344 1 N dxy 14 0.806050 1 N dyz - 12 0.777401 1 N dxz 13 0.268044 1 N dyy - 15 -0.215370 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.522473D+00 - MO Center= 5.0D-17, -1.3D-17, 6.0D-17, r^2= 7.0D-01 + 12 0.801583 1 N dxz 11 -0.749438 1 N dxy + 10 -0.721339 1 N dxx 15 0.564741 1 N dzz + 14 -0.261222 1 N dyz 13 0.156599 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.496371D+00 + MO Center= -9.6D-15, -2.7D-15, 2.4D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.910033 1 N dzz 10 -0.767876 1 N dxx - 11 0.327778 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 2.777884D+00 - MO Center= -3.6D-18, 2.8D-17, 4.4D-17, r^2= 9.5D-01 + 11 0.948827 1 N dxy 15 0.751624 1 N dzz + 12 -0.569054 1 N dxz 13 -0.468457 1 N dyy + 10 -0.283168 1 N dxx 14 -0.216231 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.860279D+00 + MO Center= -7.3D-15, -7.3D-15, -7.3D-15, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.670572 1 N s 10 -1.270198 1 N dxx - 13 -1.270198 1 N dyy 15 -1.270198 1 N dzz - 2 1.187744 1 N s 1 -0.433390 1 N s - - + 3 1.621016 1 N s 10 -1.261293 1 N dxx + 13 -1.261293 1 N dyy 15 -1.261293 1 N dzz + 2 1.229357 1 N s 1 -0.447160 1 N s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.467139D+01 - MO Center= 6.2D-18, -3.2D-18, -3.7D-18, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.348997D+01 + MO Center= 3.8D-16, 3.7D-16, 3.8D-16, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.000991 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.276475D-01 - MO Center= -7.4D-17, 1.1D-16, 3.3D-17, r^2= 6.4D-01 + 1 0.995969 1 N s + + Vector 2 Occ=1.000000D+00 E=-4.234166D-01 + MO Center= -2.1D-13, -2.1D-13, -2.1D-13, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.589797 1 N s 2 0.535032 1 N s - 1 -0.248130 1 N s - - Vector 3 Occ=0.000000D+00 E=-3.173054D-03 - MO Center= 6.2D-17, 4.7D-17, 7.6D-18, r^2= 1.1D+00 + 3 0.600762 1 N s 2 0.475328 1 N s + 1 -0.244339 1 N s + + Vector 3 Occ=0.000000D+00 E=-3.084005D-02 + MO Center= 1.1D-13, -9.6D-15, -5.9D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.578148 1 N px 7 0.489639 1 N px - 6 -0.173353 1 N pz 5 -0.163187 1 N py - - Vector 4 Occ=0.000000D+00 E=-3.173054D-03 - MO Center= -5.9D-18, 1.4D-16, -4.8D-17, r^2= 1.1D+00 + 4 0.600319 1 N px 7 0.503482 1 N px + 6 -0.178333 1 N pz + + Vector 4 Occ=0.000000D+00 E=-3.084005D-02 + MO Center= 4.8D-14, -1.6D-15, 2.1D-13, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.548544 1 N pz 9 0.464567 1 N pz - 5 -0.288325 1 N py 8 -0.244185 1 N py - - Vector 5 Occ=0.000000D+00 E=-3.173054D-03 - MO Center= -1.8D-17, -4.6D-17, -2.5D-17, r^2= 1.1D+00 + 6 0.601251 1 N pz 9 0.504263 1 N pz + 4 0.174987 1 N px + + Vector 5 Occ=0.000000D+00 E=-3.084005D-02 + MO Center= -3.4D-14, 1.4D-13, -2.8D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.530259 1 N py 8 0.449082 1 N py - 6 0.244918 1 N pz 4 0.223107 1 N px - 9 0.207423 1 N pz 7 0.188951 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.875528D-01 - MO Center= -3.8D-17, -3.5D-16, 2.6D-17, r^2= 1.8D+00 + 5 0.624484 1 N py 8 0.523748 1 N py + + Vector 6 Occ=0.000000D+00 E= 5.836947D-01 + MO Center= -2.3D-13, -1.8D-14, -3.0D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.015946 1 N py 5 0.960794 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.875528D-01 - MO Center= -1.0D-16, 2.4D-18, -1.0D-17, r^2= 1.8D+00 + 7 -1.012863 1 N px 4 0.954759 1 N px + + Vector 7 Occ=0.000000D+00 E= 5.836947D-01 + MO Center= 3.1D-14, -5.9D-14, -2.0D-13, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.017648 1 N px 4 0.962403 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.875528D-01 - MO Center= -8.4D-18, 3.9D-17, 5.6D-16, r^2= 1.8D+00 + 9 -0.972361 1 N pz 6 0.916581 1 N pz + 8 -0.286315 1 N py 5 0.269890 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.836947D-01 + MO Center= 5.0D-15, -1.2D-13, 3.5D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.020724 1 N pz 6 0.965313 1 N pz - - Vector 9 Occ=0.000000D+00 E= 7.029314D-01 - MO Center= 6.7D-17, 2.0D-16, -8.9D-16, r^2= 1.7D+00 + 8 -0.980344 1 N py 5 0.924106 1 N py + 9 0.294719 1 N pz 6 -0.277812 1 N pz + + Vector 9 Occ=0.000000D+00 E= 6.791714D-01 + MO Center= 1.7D-13, 1.7D-13, 1.7D-13, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.954661 1 N s 2 -1.313876 1 N s - 10 -0.309148 1 N dxx 13 -0.309148 1 N dyy - 15 -0.309148 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.638431D+00 - MO Center= -6.0D-17, 8.0D-17, -1.5D-16, r^2= 7.0D-01 + 3 1.984326 1 N s 2 -1.293297 1 N s + 10 -0.343174 1 N dxx 13 -0.343174 1 N dyy + 15 -0.343174 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.615859D+00 + MO Center= 6.2D-15, 2.8D-14, 3.8D-15, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.070256 1 N dxy 12 -1.019117 1 N dxz - 14 -0.901393 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.638431D+00 - MO Center= -1.0D-16, -4.9D-17, 1.6D-16, r^2= 7.0D-01 + 13 0.958608 1 N dyy 10 -0.547865 1 N dxx + 15 -0.410743 1 N dzz 12 0.354829 1 N dxz + 14 0.239682 1 N dyz 11 0.202624 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.615859D+00 + MO Center= 2.4D-14, 1.1D-14, 1.8D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.363936 1 N dxz 14 -0.923008 1 N dyz - 11 0.512832 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.638431D+00 - MO Center= -1.6D-16, -1.4D-16, -1.2D-16, r^2= 7.0D-01 + 12 1.345867 1 N dxz 14 0.656542 1 N dyz + 11 -0.474453 1 N dxy 15 0.421236 1 N dzz + 13 -0.217163 1 N dyy 10 -0.204073 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.615859D+00 + MO Center= 1.1D-14, -6.3D-15, 9.3D-15, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.248064 1 N dxy 14 1.152515 1 N dyz - 12 0.298283 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.638431D+00 - MO Center= 1.8D-17, -8.4D-17, 1.9D-16, r^2= 7.0D-01 + 15 -0.763112 1 N dzz 10 0.746251 1 N dxx + 14 0.701140 1 N dyz 11 -0.427016 1 N dxy + 12 0.216868 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.615859D+00 + MO Center= 1.3D-15, 1.3D-14, 2.2D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.862440 1 N dyy 15 -0.859541 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.638431D+00 - MO Center= -8.2D-17, -2.5D-16, 9.4D-17, r^2= 7.0D-01 + 14 1.170077 1 N dyz 12 -1.005452 1 N dxz + 11 -0.552702 1 N dxy 10 -0.297836 1 N dxx + 15 0.258902 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.615859D+00 + MO Center= 2.2D-14, 1.8D-14, 1.2D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.996909 1 N dxx 13 -0.500716 1 N dyy - 15 -0.496194 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.766371D+00 - MO Center= 9.0D-17, 9.4D-17, 9.1D-17, r^2= 9.4D-01 + 11 1.498671 1 N dxy 14 0.806738 1 N dyz + 13 -0.179193 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.978809D+00 + MO Center= 4.7D-14, 4.7D-14, 4.7D-14, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.657064 1 N s 10 -1.268273 1 N dxx - 13 -1.268273 1 N dyy 15 -1.268273 1 N dzz - 2 1.194549 1 N s 1 -0.432066 1 N s - + 3 1.617409 1 N s 10 -1.259590 1 N dxx + 13 -1.259590 1 N dyy 15 -1.259590 1 N dzz + 2 1.241242 1 N s 1 -0.445848 1 N s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 3 6 7 8 9 10 - overlap 1.000 0.999 0.731 0.694 0.642 0.908 0.918 0.909 0.999 0.892 + beta 1 2 4 5 3 6 8 7 9 14 + overlap 1.000 0.999 0.777 0.901 0.694 0.907 0.855 0.854 0.999 0.733 alpha 11 12 13 14 15 - beta 11 13 12 14 15 - overlap 0.832 0.739 0.907 0.775 1.000 + beta 13 10 11 12 15 + overlap 0.991 0.825 0.655 0.755 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7510 (Exact = 3.7500) - - - Task times cpu: 0.8s wall: 0.9s + = 3.7521 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.63E-4 2.66E-4 2.68E-4 4.46E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 6 6 6 8.00E-2 8.10E-2 8.20E-2 8.50E-2 8.51E-2 8.51E-2 1.42E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 2.40E-2 2.80E-2 3.00E-2 2.59E-2 2.67E-2 2.80E-2 4.67E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.40E-2 1.77E-2 2.20E-2 1.76E-2 1.79E-2 1.86E-2 3.10E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 5.00E-3 7.25E-3 9.00E-3 7.11E-3 7.34E-3 7.64E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 36 51 60 7.00E-3 8.25E-3 1.00E-2 9.32E-3 9.63E-3 1.02E-2 1.69E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.20E-4 6.23E-4 6.26E-4 4.81E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.29E-5 4.50E-5 4.91E-5 8.19E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.07E-3 1.07E-3 1.07E-3 8.96E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 3.82E-3 3.82E-3 3.82E-3 6.37E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 8.00E-2 8.17E-2 8.30E-2 8.57E-2 8.57E-2 8.57E-2 1.43E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 7.50E-4 1.00E-3 2.29E-3 2.35E-3 2.38E-3 2.61E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 5.00E-3 4.94E-3 4.96E-3 4.97E-3 4.97E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F T T F 0.000000 1.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -45760,12 +14140,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-L Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -45777,7 +14156,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -45792,7 +14171,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -45801,23 +14180,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 S12g (M Swart, Chem.Phys.Lett. (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.84432515 C8 coefficient - 1.17755954 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -54.29651041 - + Non-variational initial energy ------------------------------ @@ -45826,298 +14194,913 @@ set dft:direct F 2-e energy = 19.991720 HOMO = -0.205286 LUMO = -0.205286 + + Time after variat. SCF: 2.8 + Time prior to 1st pass: 2.8 - Time after variat. SCF: 92.1 - Time prior to 1st pass: 92.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 + Heap Space remaining (MW): 13.07 13069819 Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5335524742 -5.45D+01 3.46D-02 1.12D-01 92.2 - 3.76D-03 1.14D-02 - d= 0,ls=0.0,diis 2 -54.5548718418 -2.13D-02 1.39D-02 4.75D-02 92.3 - 7.30D-03 2.31D-02 - d= 0,ls=0.0,diis 3 -54.5755992936 -2.07D-02 6.18D-04 8.44D-05 92.4 - 3.14D-04 8.42D-06 - d= 0,ls=0.0,diis 4 -54.5756317676 -3.25D-05 9.07D-06 8.17D-08 92.5 - 5.66D-05 6.69D-07 - d= 0,ls=0.0,diis 5 -54.5756319509 -1.83D-07 1.06D-06 2.55D-10 92.7 - 8.19D-07 1.72D-10 + d= 0,ls=0.0,diis 1 -54.3316255248 -5.43D+01 3.04D-02 9.74D-02 2.8 + 3.82D-03 4.46D-03 + d= 0,ls=0.0,diis 2 -54.3610082646 -2.94D-02 9.08D-03 2.18D-02 2.9 + 6.42D-03 1.96D-02 + d= 0,ls=0.0,diis 3 -54.3721828542 -1.12D-02 7.25D-04 6.57D-05 2.9 + 2.43D-03 6.19D-04 + d= 0,ls=0.0,diis 4 -54.3725134987 -3.31D-04 3.76D-04 1.04D-05 2.9 + 8.26D-04 2.87D-05 + d= 0,ls=0.0,diis 5 -54.3725393069 -2.58D-05 2.52D-05 2.97D-08 2.9 + 7.77D-05 2.10D-07 + d= 0,ls=0.0,diis 6 -54.3725394541 -1.47D-07 3.19D-07 1.48D-11 2.9 + 5.09D-07 2.83D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -54.575631950893 - One electron energy = -73.908954043460 - Coulomb energy = 26.082504928343 - Exchange-Corr. energy = -6.749182835776 + Total DFT energy = -54.372539454067 + One electron energy = -73.881511437552 + Coulomb energy = 26.058523829740 + Exchange-Corr. energy = -6.549551846255 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 6.999999398532 - - Total iterative time = 0.6s + Numeric. integr. density = 6.999999411789 + Total iterative time = 0.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.411160D+01 - MO Center= 1.0D-17, -3.3D-18, -1.3D-17, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.426861D+01 + MO Center= -2.0D-16, -2.0D-16, -1.9D-16, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.999786 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.379030D-01 - MO Center= -2.2D-15, -1.9D-15, -1.7D-15, r^2= 5.7D-01 + 1 0.999640 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.837982D-01 + MO Center= -1.3D-13, -1.3D-13, -1.3D-13, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.606743 1 N s 3 0.470216 1 N s - 1 -0.252778 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.044810D-01 - MO Center= -2.7D-16, -2.0D-16, -2.3D-16, r^2= 7.4D-01 + 2 0.616546 1 N s 3 0.453325 1 N s + 1 -0.254088 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.050090D-01 + MO Center= 1.3D-13, 1.5D-13, 2.0D-14, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.613651 1 N py 4 -0.478990 1 N px - 8 0.274112 1 N py 7 -0.213960 1 N px - - Vector 4 Occ=1.000000D+00 E=-3.044810D-01 - MO Center= 1.7D-15, 1.2D-15, -8.1D-16, r^2= 7.4D-01 + 5 0.591618 1 N py 4 0.494362 1 N px + 8 0.260318 1 N py 7 0.217524 1 N px + + Vector 4 Occ=1.000000D+00 E=-3.050090D-01 + MO Center= 1.9D-14, -7.0D-14, 5.0D-14, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.606916 1 N px 5 0.459332 1 N py - 7 0.271103 1 N px 8 0.205179 1 N py - 6 -0.171256 1 N pz - - Vector 5 Occ=1.000000D+00 E=-3.044810D-01 - MO Center= -2.9D-17, 1.9D-16, 2.1D-15, r^2= 7.4D-01 + 6 0.580777 1 N pz 5 -0.409828 1 N py + 4 0.328766 1 N px 9 0.255548 1 N pz + 8 -0.180329 1 N py + + Vector 5 Occ=1.000000D+00 E=-3.050090D-01 + MO Center= -5.8D-14, 2.4D-15, 1.7D-14, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.759388 1 N pz 9 0.339211 1 N pz - - Vector 6 Occ=0.000000D+00 E= 3.833431D-01 - MO Center= -2.7D-15, -6.1D-15, 2.4D-15, r^2= 2.1D+00 + 4 0.510751 1 N px 6 -0.507054 1 N pz + 5 -0.308831 1 N py 7 0.224736 1 N px + 9 -0.223109 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.394755D-01 + MO Center= -5.1D-13, -1.0D-13, -4.8D-13, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.945004 1 N py 5 -0.729442 1 N py - 7 0.425025 1 N px 9 -0.362976 1 N pz - 4 -0.328074 1 N px 6 0.280179 1 N pz - - Vector 7 Occ=0.000000D+00 E= 3.833431D-01 - MO Center= 1.1D-15, -7.6D-16, -7.5D-16, r^2= 2.1D+00 + 7 0.787864 1 N px 9 0.748337 1 N pz + 4 -0.605482 1 N px 6 -0.575104 1 N pz + 8 0.165500 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.394755D-01 + MO Center= -6.5D-14, -4.0D-14, 8.3D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.782443 1 N px 4 -0.603962 1 N px - 8 -0.556452 1 N py 9 -0.532518 1 N pz - 5 0.429521 1 N py 6 0.411047 1 N pz - - Vector 8 Occ=0.000000D+00 E= 3.833431D-01 - MO Center= -5.5D-15, -4.4D-16, -7.7D-15, r^2= 2.1D+00 + 9 0.780254 1 N pz 7 -0.654130 1 N px + 6 -0.599633 1 N pz 4 0.502706 1 N px + 8 -0.414060 1 N py 5 0.318209 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.394755D-01 + MO Center= 1.3D-13, -3.1D-13, -5.9D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.888877 1 N pz 6 -0.686118 1 N pz - 7 0.642314 1 N px 4 -0.495798 1 N px - - Vector 9 Occ=0.000000D+00 E= 4.730937D-01 - MO Center= 7.2D-15, 7.1D-15, 6.1D-15, r^2= 1.8D+00 + 8 1.004635 1 N py 5 -0.772073 1 N py + 7 -0.399389 1 N px 4 0.306935 1 N px + 9 0.198303 1 N pz 6 -0.152398 1 N pz + + Vector 9 Occ=0.000000D+00 E= 5.139028D-01 + MO Center= 4.3D-13, 4.4D-13, 4.5D-13, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.984777 1 N s 2 -1.281183 1 N s - 10 -0.308905 1 N dxx 13 -0.308905 1 N dyy - 15 -0.308905 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.357318D+00 - MO Center= -5.9D-17, 1.1D-16, -3.8D-17, r^2= 7.0D-01 + 3 1.994368 1 N s 2 -1.271989 1 N s + 10 -0.313318 1 N dxx 13 -0.313318 1 N dyy + 15 -0.313318 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.452246D+00 + MO Center= 1.9D-14, 1.6D-14, 1.3D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.625052 1 N dxy 12 -0.590858 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.357318D+00 - MO Center= 1.3D-18, 2.9D-16, 3.5D-16, r^2= 7.0D-01 + 14 1.337921 1 N dyz 11 0.555289 1 N dxy + 12 0.496793 1 N dxz 10 0.428690 1 N dxx + 13 -0.375196 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.452246D+00 + MO Center= 1.1D-14, -3.0D-15, 2.0D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.726493 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.357318D+00 - MO Center= 3.5D-16, 6.9D-17, 1.9D-16, r^2= 7.0D-01 + 12 1.538377 1 N dxz 14 -0.708139 1 N dyz + 10 0.197972 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.452246D+00 + MO Center= -3.3D-15, 1.0D-15, 1.3D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.622900 1 N dxz 11 0.591194 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.357318D+00 - MO Center= -1.3D-17, 2.3D-16, 3.0D-16, r^2= 7.0D-01 + 11 0.976285 1 N dxy 15 0.788935 1 N dzz + 13 -0.460457 1 N dyy 14 -0.401510 1 N dyz + 10 -0.328478 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.452246D+00 + MO Center= 1.6D-14, 2.8D-14, 4.6D-15, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.895072 1 N dyy 15 -0.827292 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.357318D+00 - MO Center= 4.5D-16, 6.6D-17, 4.7D-17, r^2= 7.0D-01 + 11 1.218186 1 N dxy 13 0.692227 1 N dyy + 15 -0.463202 1 N dzz 10 -0.229025 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.452246D+00 + MO Center= 1.9D-14, 1.9D-14, 9.3D-15, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.995024 1 N dxx 15 -0.559333 1 N dzz - 13 -0.435690 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.677422D+00 - MO Center= -1.0D-16, -4.5D-17, -6.2D-17, r^2= 9.4D-01 + 10 0.785291 1 N dxx 14 -0.737344 1 N dyz + 12 -0.604632 1 N dxz 11 0.490399 1 N dxy + 13 -0.399847 1 N dyy 15 -0.385444 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.853160D+00 + MO Center= -7.1D-15, -7.1D-15, -7.1D-15, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.659512 1 N s 10 -1.268418 1 N dxx - 13 -1.268418 1 N dyy 15 -1.268418 1 N dzz - 2 1.195785 1 N s 1 -0.433666 1 N s - - + 3 1.652695 1 N s 10 -1.267314 1 N dxx + 13 -1.267314 1 N dyy 15 -1.267314 1 N dzz + 2 1.200575 1 N s 1 -0.433551 1 N s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.406370D+01 - MO Center= 5.3D-18, -4.2D-18, -2.8D-18, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.419091D+01 + MO Center= 7.5D-16, 7.5D-16, 7.6D-16, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.000565 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.623198D-01 - MO Center= -9.7D-16, -9.8D-16, -7.4D-16, r^2= 6.3D-01 + 1 1.003647 1 N s + + Vector 2 Occ=1.000000D+00 E=-4.992154D-01 + MO Center= 2.3D-13, 2.3D-13, 2.3D-13, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.561353 1 N s 2 0.540092 1 N s - 1 -0.247818 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.502285D-01 - MO Center= 1.1D-15, 2.2D-16, -3.6D-17, r^2= 9.0D-01 + 3 0.558709 1 N s 2 0.490222 1 N s + 1 -0.234164 1 N s + + Vector 3 Occ=0.000000D+00 E=-5.382257D-02 + MO Center= -3.7D-13, -2.2D-13, -2.8D-13, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.678750 1 N px 7 0.428981 1 N px - 5 0.180288 1 N py - - Vector 4 Occ=0.000000D+00 E=-1.502285D-01 - MO Center= -7.9D-17, -2.5D-16, 3.0D-16, r^2= 9.0D-01 + 4 0.427123 1 N px 7 0.391977 1 N px + 6 0.326913 1 N pz 9 0.300013 1 N pz + 5 0.271861 1 N py 8 0.249491 1 N py + + Vector 4 Occ=0.000000D+00 E=-5.382257D-02 + MO Center= 9.8D-14, -4.1D-14, -7.4D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.599677 1 N pz 9 0.379005 1 N pz - 5 -0.356224 1 N py 8 -0.225139 1 N py - - Vector 5 Occ=0.000000D+00 E=-1.502285D-01 - MO Center= -4.3D-16, 6.9D-16, 4.2D-16, r^2= 9.0D-01 + 4 0.407236 1 N px 5 -0.394781 1 N py + 7 0.373727 1 N px 8 -0.362297 1 N py + 6 -0.203767 1 N pz 9 -0.187000 1 N pz + + Vector 5 Occ=0.000000D+00 E=-5.382257D-02 + MO Center= 2.6D-14, 2.0D-14, 3.8D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.577912 1 N py 6 0.365504 1 N pz - 8 0.365249 1 N py 9 0.231004 1 N pz - 4 -0.160643 1 N px - - Vector 6 Occ=0.000000D+00 E= 4.753621D-01 - MO Center= 3.6D-17, -1.1D-15, 4.9D-16, r^2= 2.0D+00 + 6 0.463488 1 N pz 9 0.425350 1 N pz + 5 -0.365313 1 N py 8 -0.335253 1 N py + + Vector 6 Occ=0.000000D+00 E= 5.905245D-01 + MO Center= 2.1D-12, 1.3D-12, 1.4D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.973551 1 N py 5 -0.836199 1 N py - 9 -0.424482 1 N pz 6 0.364595 1 N pz - - Vector 7 Occ=0.000000D+00 E= 4.753621D-01 - MO Center= 1.3D-15, -5.1D-16, -1.3D-15, r^2= 2.0D+00 + 7 -0.755897 1 N px 4 0.734373 1 N px + 9 -0.475959 1 N pz 8 -0.472295 1 N py + 6 0.462406 1 N pz 5 0.458847 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.905245D-01 + MO Center= -3.6D-13, 1.1D-13, 4.7D-13, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.729576 1 N pz 7 0.717860 1 N px - 6 0.626645 1 N pz 4 -0.616582 1 N px - 8 -0.286699 1 N py 5 0.246251 1 N py - - Vector 8 Occ=0.000000D+00 E= 4.753621D-01 - MO Center= -4.6D-15, -1.9D-15, -3.8D-15, r^2= 2.0D+00 + 9 -0.788112 1 N pz 6 0.765672 1 N pz + 7 0.606992 1 N px 4 -0.589709 1 N px + 8 -0.177251 1 N py 5 0.172204 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.905245D-01 + MO Center= -8.3D-14, 2.5D-13, -1.2D-13, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.782728 1 N px 4 -0.672298 1 N px - 9 0.646014 1 N pz 6 -0.554873 1 N pz - 8 0.315916 1 N py 5 -0.271346 1 N py - - Vector 9 Occ=0.000000D+00 E= 5.604048D-01 - MO Center= 3.2D-15, 3.5D-15, 4.6D-15, r^2= 1.8D+00 + 8 -0.875499 1 N py 5 0.850570 1 N py + 9 0.416318 1 N pz 6 -0.404464 1 N pz + 7 0.284885 1 N px 4 -0.276773 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.678639D-01 + MO Center= -1.6D-12, -1.6D-12, -1.6D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.988194 1 N s 2 -1.288135 1 N s - 10 -0.330904 1 N dxx 13 -0.330904 1 N dyy - 15 -0.330904 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.516577D+00 - MO Center= 1.8D-16, 2.1D-16, 8.9D-17, r^2= 7.0D-01 + 3 2.026369 1 N s 2 -1.259861 1 N s + 10 -0.368368 1 N dxx 13 -0.368368 1 N dyy + 15 -0.368368 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.654585D+00 + MO Center= -2.2D-14, -3.1D-14, 6.5D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.310317 1 N dxz 14 1.026098 1 N dyz - 11 0.470297 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.516577D+00 - MO Center= -7.3D-17, -2.7D-18, -6.6D-17, r^2= 7.0D-01 + 13 -0.884541 1 N dyy 10 0.807017 1 N dxx + 11 -0.250755 1 N dxy 12 -0.219205 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.654585D+00 + MO Center= -1.2D-14, -1.4D-14, -4.2D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -1.203373 1 N dyz 12 1.123317 1 N dxz - 11 -0.526756 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.516577D+00 - MO Center= 1.6D-16, 1.2D-16, -8.3D-17, r^2= 7.0D-01 + 11 0.806435 1 N dxy 15 0.769601 1 N dzz + 12 0.565414 1 N dxz 14 0.489669 1 N dyz + 13 -0.442537 1 N dyy 10 -0.327064 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.654585D+00 + MO Center= -3.0D-14, -3.2D-14, -2.3D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.575232 1 N dxy 14 -0.700967 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.516577D+00 - MO Center= 3.8D-17, 4.6D-17, 1.6D-16, r^2= 7.0D-01 + 11 1.135830 1 N dxy 12 0.785190 1 N dxz + 15 -0.556173 1 N dzz 10 0.444598 1 N dxx + 14 -0.233405 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.654585D+00 + MO Center= -3.0D-15, -9.1D-15, -2.5D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.974114 1 N dxx 15 -0.651045 1 N dzz - 13 -0.323069 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.516577D+00 - MO Center= -8.3D-18, 2.5D-16, 9.6D-18, r^2= 7.0D-01 + 14 1.535474 1 N dyz 12 -0.567962 1 N dxz + 15 -0.283523 1 N dzz 11 0.264158 1 N dxy + 10 0.188669 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.654585D+00 + MO Center= -2.4D-14, -4.0D-15, -1.0D-15, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.944109 1 N dyy 15 -0.756495 1 N dzz - 10 -0.187614 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 2.826862D+00 - MO Center= -7.2D-17, -5.9D-17, -6.7D-17, r^2= 9.2D-01 + 12 1.301212 1 N dxz 11 -0.962754 1 N dxy + 14 0.581715 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 3.074376D+00 + MO Center= 3.6D-14, 3.6D-14, 3.6D-14, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.626768 1 N s 10 -1.262857 1 N dxx - 13 -1.262857 1 N dyy 15 -1.262857 1 N dzz - 2 1.220037 1 N s 1 -0.434312 1 N s - + 3 1.579862 1 N s 2 1.269567 1 N s + 10 -1.252291 1 N dxx 13 -1.252291 1 N dyy + 15 -1.252291 1 N dzz 1 -0.435863 1 N s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 8 9 12 - overlap 1.000 0.999 0.750 0.895 0.749 0.901 0.947 0.933 0.999 0.844 + beta 1 2 3 5 4 6 7 8 9 13 + overlap 1.000 0.997 0.866 0.787 0.900 0.909 0.829 0.804 0.996 0.680 alpha 11 12 13 14 15 - beta 11 10 14 13 15 - overlap 0.675 0.798 0.988 0.985 1.000 + beta 13 11 10 10 15 + overlap 0.625 0.815 0.666 0.666 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7562 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.59E-4 2.63E-4 2.65E-4 4.42E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.75E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 6 6 6 8.10E-2 8.22E-2 8.40E-2 8.47E-2 8.47E-2 8.47E-2 1.41E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 2.40E-2 2.65E-2 2.80E-2 2.59E-2 2.67E-2 2.80E-2 4.66E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.50E-2 1.72E-2 2.00E-2 1.75E-2 1.79E-2 1.86E-2 3.10E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 5.00E-3 6.25E-3 8.00E-3 7.07E-3 7.30E-3 7.56E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 36 51 60 8.00E-3 8.75E-3 1.00E-2 9.32E-3 9.64E-3 1.02E-2 1.69E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 6.24E-4 6.27E-4 6.30E-4 4.85E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.29E-5 4.51E-5 4.70E-5 7.83E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.07E-3 1.08E-3 1.08E-3 8.99E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 4.00E-3 5.00E-3 3.82E-3 3.82E-3 3.82E-3 6.37E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 8.10E-2 8.22E-2 8.40E-2 8.54E-2 8.54E-2 8.54E-2 1.42E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.25E-3 2.00E-3 2.25E-3 2.32E-3 2.35E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.75E-3 5.00E-3 5.08E-3 5.10E-3 5.11E-3 5.11E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.540000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F T T F 0.000000 1.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 2.9 + Time prior to 1st pass: 2.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.3447769264 -5.43D+01 2.45D-02 9.08D-02 3.0 + 3.35D-03 7.68D-03 + d= 0,ls=0.0,diis 2 -54.3759189195 -3.11D-02 5.29D-03 1.19D-02 3.0 + 5.87D-03 1.30D-02 + d= 0,ls=0.0,diis 3 -54.3814741242 -5.56D-03 9.61D-04 9.07D-05 3.0 + 1.84D-03 3.14D-04 + d= 0,ls=0.0,diis 4 -54.3816740058 -2.00D-04 1.24D-04 1.36D-06 3.0 + 2.56D-04 6.00D-06 + d= 0,ls=0.0,diis 5 -54.3816771862 -3.18D-06 1.12D-05 2.23D-08 3.0 + 3.55D-06 2.92D-09 + d= 0,ls=0.0,diis 6 -54.3816771936 -7.38D-09 6.17D-07 4.59D-11 3.0 + 4.91D-07 1.76D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.381677193551 + One electron energy = -73.843434167190 + Coulomb energy = 26.006638231276 + Exchange-Corr. energy = -6.544881257637 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999385539 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.483240D+01 + MO Center= -6.7D-17, -6.1D-17, -8.1D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000539 1 N s + + Vector 2 Occ=1.000000D+00 E=-9.115586D-01 + MO Center= -6.7D-14, -6.7D-14, -6.7D-14, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.595192 1 N s 3 0.492193 1 N s + 1 -0.252173 1 N s + + Vector 3 Occ=1.000000D+00 E=-4.195352D-01 + MO Center= 7.3D-14, 7.7D-14, 2.5D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.537131 1 N py 4 0.516733 1 N px + 8 0.243541 1 N py 7 0.234293 1 N px + 6 0.220139 1 N pz + + Vector 4 Occ=1.000000D+00 E=-4.195352D-01 + MO Center= -6.7D-15, -3.0D-14, 2.4D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.680140 1 N pz 5 -0.365143 1 N py + 9 0.308383 1 N pz 8 -0.165560 1 N py + + Vector 5 Occ=1.000000D+00 E=-4.195352D-01 + MO Center= -2.3D-14, -2.8D-15, -5.3D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.573503 1 N px 5 -0.426785 1 N py + 6 -0.304849 1 N pz 7 0.260033 1 N px + 8 -0.193509 1 N py + + Vector 6 Occ=0.000000D+00 E= 4.894089D-01 + MO Center= -3.8D-14, -2.3D-14, 5.0D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.798422 1 N pz 7 -0.641449 1 N px + 6 -0.618998 1 N pz 4 0.497301 1 N px + 8 -0.392141 1 N py 5 0.304018 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.894089D-01 + MO Center= -3.1D-13, -2.2D-13, -3.5D-13, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.750795 1 N pz 7 0.650441 1 N px + 6 -0.582074 1 N pz 4 -0.504272 1 N px + 8 0.464696 1 N py 5 -0.360268 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.894089D-01 + MO Center= 4.2D-14, -6.0D-14, 3.9D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.912684 1 N py 5 -0.707583 1 N py + 7 -0.606778 1 N px 4 0.470421 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.908894D-01 + MO Center= 2.9D-13, 2.9D-13, 2.9D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.992916 1 N s 2 -1.277812 1 N s + 10 -0.318918 1 N dxx 13 -0.318918 1 N dyy + 15 -0.318918 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.522707D+00 + MO Center= 6.8D-15, 8.5D-15, 8.2D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.559551 1 N dyz 12 0.370967 1 N dxz + 11 0.342225 1 N dxy 10 0.318592 1 N dxx + 13 -0.205564 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.522707D+00 + MO Center= 9.8D-15, 9.6D-15, 1.1D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.840915 1 N dxz 13 -0.801641 1 N dyy + 14 -0.543401 1 N dyz 10 0.508742 1 N dxx + 15 0.292899 1 N dzz 11 -0.152000 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.522707D+00 + MO Center= 4.7D-15, 9.4D-15, 4.4D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.175769 1 N dxz 11 1.007170 1 N dxy + 13 0.406022 1 N dyy 14 -0.306878 1 N dyz + 10 -0.263096 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.522707D+00 + MO Center= 4.0D-15, 2.5D-15, -3.3D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.349410 1 N dxy 12 -0.851661 1 N dxz + 13 -0.358348 1 N dyy 15 0.272475 1 N dzz + 14 -0.183588 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.522707D+00 + MO Center= 9.2D-15, 4.0D-15, 1.4D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.898201 1 N dzz 10 -0.750391 1 N dxx + 14 0.380312 1 N dyz 12 0.217914 1 N dxz + 11 -0.156455 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 2.813891D+00 + MO Center= -1.5D-15, -1.6D-15, -1.6D-15, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.643306 1 N s 10 -1.265946 1 N dxx + 13 -1.265946 1 N dyy 15 -1.265946 1 N dzz + 2 1.205165 1 N s 1 -0.432476 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.477015D+01 + MO Center= 2.1D-17, 2.2D-17, 2.2D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001598 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.257303D-01 + MO Center= 9.6D-14, 9.6D-14, 9.6D-14, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.581776 1 N s 2 0.527851 1 N s + 1 -0.245109 1 N s + + Vector 3 Occ=0.000000D+00 E= 1.527624D-02 + MO Center= -1.3D-13, -6.2D-14, -1.3D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.388891 1 N pz 9 0.388356 1 N pz + 4 0.385355 1 N px 7 0.384825 1 N px + 5 0.186748 1 N py 8 0.186491 1 N py + + Vector 4 Occ=0.000000D+00 E= 1.527624D-02 + MO Center= 2.4D-14, -7.3D-15, -9.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.425770 1 N px 7 0.425184 1 N px + 6 -0.302499 1 N pz 9 -0.302083 1 N pz + 5 -0.248644 1 N py 8 -0.248301 1 N py + + Vector 5 Occ=0.000000D+00 E= 1.527624D-02 + MO Center= -2.2D-15, -4.2D-14, 3.3D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.487761 1 N py 8 0.487090 1 N py + 6 -0.303097 1 N pz 9 -0.302680 1 N pz + + Vector 6 Occ=0.000000D+00 E= 6.044632D-01 + MO Center= -5.1D-14, 4.7D-14, 2.0D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.942953 1 N pz 9 -0.943390 1 N pz + 4 -0.235434 1 N px 7 0.235543 1 N px + 5 0.218355 1 N py 8 -0.218456 1 N py + + Vector 7 Occ=0.000000D+00 E= 6.044632D-01 + MO Center= 2.8D-13, 1.8D-13, 3.0D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.841878 1 N px 7 -0.842268 1 N px + 5 0.525031 1 N py 8 -0.525274 1 N py + + Vector 8 Occ=0.000000D+00 E= 6.044632D-01 + MO Center= -4.0D-15, 6.9D-15, -2.5D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.817883 1 N py 8 -0.818262 1 N py + 4 -0.477579 1 N px 7 0.477800 1 N px + 6 -0.308634 1 N pz 9 0.308777 1 N pz + + Vector 9 Occ=0.000000D+00 E= 6.593620D-01 + MO Center= -2.0D-13, -2.0D-13, -2.0D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.008713 1 N s 2 -1.273431 1 N s + 10 -0.351324 1 N dxx 13 -0.351324 1 N dyy + 15 -0.351324 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.676093D+00 + MO Center= 4.7D-17, -5.3D-15, -1.1D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.890731 1 N dyy 15 -0.593134 1 N dzz + 14 -0.569788 1 N dyz 12 0.364674 1 N dxz + 10 -0.297598 1 N dxx 11 0.273506 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.676093D+00 + MO Center= -5.1D-15, 8.5D-16, -2.4D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.466603 1 N dxz 11 -0.859616 1 N dxy + 14 -0.188070 1 N dyz 13 -0.156390 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.676093D+00 + MO Center= 4.8D-16, -3.8D-15, -2.0D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.112325 1 N dxy 14 -1.073384 1 N dyz + 12 0.392647 1 N dxz 13 -0.387017 1 N dyy + 15 0.235520 1 N dzz 10 0.151497 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.676093D+00 + MO Center= -4.2D-15, -4.6D-15, -6.0D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.986592 1 N dyz 11 0.795929 1 N dxy + 12 0.662785 1 N dxz 10 -0.543846 1 N dxx + 15 0.400905 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.676093D+00 + MO Center= -6.1D-15, -1.5D-15, -2.6D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.763765 1 N dxx 14 0.717254 1 N dyz + 15 -0.654563 1 N dzz 11 0.561680 1 N dxy + 12 0.350189 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.926060D+00 + MO Center= 2.9D-15, 2.9D-15, 2.9D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.594058 1 N s 10 -1.257305 1 N dxx + 13 -1.257305 1 N dyy 15 -1.257305 1 N dzz + 2 1.240650 1 N s 1 -0.434095 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 8 9 14 + overlap 1.000 0.999 0.837 0.822 0.962 0.732 0.768 0.938 0.998 0.707 + + + alpha 11 12 13 14 15 + beta 11 10 11 14 15 + overlap 0.617 0.643 0.738 0.676 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7524 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.62E-4 2.63E-4 2.64E-4 4.39E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.85E-2 1.90E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 6 6 6 7.80E-2 7.95E-2 8.10E-2 8.24E-2 8.24E-2 8.24E-2 1.37E-2 0.0 0.0 0.0 +dft:xcrho 30 51 60 2.50E-2 2.75E-2 3.10E-2 2.59E-2 2.69E-2 2.82E-2 4.70E-4 0.0 0.0 0.0 +dft:tabcd 30 51 60 1.60E-2 1.75E-2 2.00E-2 1.75E-2 1.83E-2 1.91E-2 3.19E-4 0.0 0.0 0.0 +dft:ebf 30 51 60 2.00E-3 4.75E-3 8.00E-3 6.96E-3 7.32E-3 7.64E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 30 51 60 4.00E-3 5.75E-3 8.00E-3 5.46E-3 5.63E-3 5.85E-3 9.76E-5 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.13E-4 6.15E-4 6.17E-4 4.74E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.29E-5 4.49E-5 4.77E-5 7.95E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.25E-3 2.00E-3 1.09E-3 1.09E-3 1.09E-3 9.10E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.25E-3 3.00E-3 3.80E-3 3.81E-3 3.81E-3 6.35E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 7.80E-2 7.95E-2 8.10E-2 8.30E-2 8.31E-2 8.31E-2 1.38E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.50E-3 3.00E-3 2.27E-3 2.34E-3 2.36E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.00E-3 5.00E-3 5.13E-3 5.15E-3 5.15E-3 5.15E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.06D-04s - Task times cpu: 0.6s wall: 0.7s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F T T F 0.000000 1.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -46135,12 +15118,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M06-HF Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -46152,7 +15134,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -46167,7 +15149,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -46176,24 +15158,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.25000000 Hartree-Fock Exchange - 1.00000000 S12h (M Swart, Chem.Phys.Lett. (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.37705816 C8 coefficient - 1.07735222 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -54.29651041 - + Non-variational initial energy ------------------------------ @@ -46202,266 +15172,1746 @@ set dft:direct F 2-e energy = 19.991720 HOMO = -0.205286 LUMO = -0.205286 + + Time after variat. SCF: 3.1 + Time prior to 1st pass: 3.1 - Time after variat. SCF: 92.7 - Time prior to 1st pass: 92.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 + Heap Space remaining (MW): 13.07 13069819 Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5410825581 -5.45D+01 3.01D-02 1.10D-01 92.8 - 3.30D-03 6.53D-03 - d= 0,ls=0.0,diis 2 -54.5731606836 -3.21D-02 8.91D-03 2.31D-02 93.0 - 6.35D-03 1.70D-02 - d= 0,ls=0.0,diis 3 -54.5837516741 -1.06D-02 5.21D-04 2.52D-05 93.1 - 1.04D-03 1.17D-04 - d= 0,ls=0.0,diis 4 -54.5838179011 -6.62D-05 4.48D-05 1.74D-07 93.2 - 1.30D-04 1.90D-06 - d= 0,ls=0.0,diis 5 -54.5838186775 -7.76D-07 2.65D-06 1.83D-09 93.3 - 1.30D-06 1.80D-10 + d= 0,ls=0.0,diis 1 -47.9777463855 -4.80D+01 7.50D-02 9.58D-01 3.1 + 4.50D-02 1.03D+00 + d= 0,ls=0.0,diis 2 -47.7830273325 1.95D-01 8.95D-02 9.65D-01 3.1 + 4.07D-02 2.89D-01 + d= 0,ls=0.0,diis 3 -47.8872696990 -1.04D-01 3.93D-02 6.71D-01 3.1 + 1.34D-02 1.59D-01 + d= 0,ls=0.0,diis 4 -48.1116018084 -2.24D-01 4.13D-03 7.53D-03 3.1 + 7.42D-04 7.24D-04 + d= 0,ls=0.0,diis 5 -48.1131546469 -1.55D-03 3.91D-03 1.93D-03 3.1 + 3.31D-04 1.17D-04 + Resetting Diis + d= 0,ls=0.0,diis 6 -48.1135965886 -4.42D-04 4.25D-04 8.27D-06 3.1 + 3.52D-04 1.00D-05 + d= 0,ls=0.0,diis 7 -48.1136010213 -4.43D-06 1.76D-04 1.18D-06 3.2 + 3.33D-05 2.81D-07 + d= 0,ls=0.0,diis 8 -48.1135999935 1.03D-06 1.10D-04 5.01D-06 3.2 + 3.28D-05 8.78D-07 + d= 0,ls=0.0,diis 9 -48.1136013953 -1.40D-06 6.16D-06 1.79D-08 3.2 + 1.11D-05 9.13D-09 + d= 0,ls=0.0,diis 10 -48.1136014008 -5.53D-09 6.92D-07 2.33D-10 3.2 + 2.94D-06 8.19D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -54.583818677450 - One electron energy = -73.922974405724 - Coulomb energy = 26.100879776650 - Exchange-Corr. energy = -6.761724048376 + Total DFT energy = -48.113601400832 + One electron energy = -71.425939480771 + Coulomb energy = 23.357915397376 + Exchange-Corr. energy = -0.045577317437 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 6.999999406538 - - Total iterative time = 0.6s + Numeric. integr. density = 6.999998447478 + Total iterative time = 0.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.450984D+01 - MO Center= -2.1D-18, -5.8D-19, 1.2D-18, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.182113D+01 + MO Center= 9.6D-15, 9.6D-15, 9.6D-15, r^2= 2.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.000150 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.459045D-01 - MO Center= -1.0D-15, -8.6D-16, -1.1D-15, r^2= 5.7D-01 + 1 0.978822 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.298728D-01 + MO Center= 9.3D-12, 9.3D-12, 9.3D-12, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.606301 1 N s 3 0.469380 1 N s - 1 -0.252428 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.743813D-01 - MO Center= -4.9D-16, 5.5D-16, 5.9D-17, r^2= 7.4D-01 + 3 0.723771 1 N s 2 0.423656 1 N s + 1 -0.264430 1 N s + + Vector 3 Occ=1.000000D+00 E= 1.251511D-01 + MO Center= 7.5D-13, 8.3D-13, 1.0D-12, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.711393 1 N py 8 0.314950 1 N py - 4 -0.290218 1 N px - - Vector 4 Occ=1.000000D+00 E=-3.743813D-01 - MO Center= 1.4D-15, 4.4D-16, 4.5D-16, r^2= 7.4D-01 + 6 0.464076 1 N pz 9 0.434207 1 N pz + 4 -0.356113 1 N px 7 -0.333193 1 N px + + Vector 4 Occ=1.000000D+00 E= 1.251511D-01 + MO Center= -1.1D-11, -5.0D-12, -1.0D-11, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.701803 1 N px 7 0.310704 1 N px - 6 0.252670 1 N pz 5 0.234673 1 N py - - Vector 5 Occ=1.000000D+00 E=-3.743813D-01 - MO Center= -2.9D-16, -3.5D-16, 4.8D-16, r^2= 7.4D-01 + 4 0.419775 1 N px 7 0.392757 1 N px + 6 0.374143 1 N pz 9 0.350063 1 N pz + 5 0.201030 1 N py 8 0.188092 1 N py + + Vector 5 Occ=1.000000D+00 E= 1.251511D-01 + MO Center= 2.8D-12, -3.7D-12, 1.2D-12, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.725579 1 N pz 9 0.321230 1 N pz - 5 -0.224252 1 N py 4 -0.186244 1 N px - - Vector 6 Occ=0.000000D+00 E= 4.319019D-01 - MO Center= 1.5D-15, -4.1D-15, -1.4D-16, r^2= 2.1D+00 + 5 0.549336 1 N py 8 0.513980 1 N py + 4 -0.231473 1 N px 7 -0.216575 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.798479D-01 + MO Center= 2.7D-11, 4.1D-11, 1.9D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.034654 1 N py 5 -0.796565 1 N py - 7 -0.367758 1 N px 4 0.283132 1 N px - - Vector 7 Occ=0.000000D+00 E= 4.319019D-01 - MO Center= -1.0D-14, -3.6D-15, -3.2D-16, r^2= 2.1D+00 + 8 -0.790813 1 N py 5 0.773307 1 N py + 7 -0.510860 1 N px 4 0.499552 1 N px + 9 -0.358237 1 N pz 6 0.350307 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.798479D-01 + MO Center= 5.4D-12, -3.0D-12, -1.2D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.035024 1 N px 4 -0.796850 1 N px - 8 0.366621 1 N py 5 -0.282256 1 N py - - Vector 8 Occ=0.000000D+00 E= 4.319019D-01 - MO Center= 1.9D-16, 4.0D-16, -9.0D-15, r^2= 2.1D+00 + 7 -0.868067 1 N px 4 0.848851 1 N px + 8 0.471694 1 N py 5 -0.461253 1 N py + 9 0.196626 1 N pz 6 -0.192273 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.798479D-01 + MO Center= -2.2D-13, -6.4D-12, 1.4D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.097455 1 N pz 6 -0.844914 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.197001D-01 - MO Center= 8.5D-15, 7.0D-15, 9.4D-15, r^2= 1.8D+00 + 9 -0.920707 1 N pz 6 0.900326 1 N pz + 8 0.408432 1 N py 5 -0.399390 1 N py + + Vector 9 Occ=0.000000D+00 E= 6.672642D-01 + MO Center= -3.1D-11, -3.1D-11, -3.1D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.994810 1 N s 2 -1.273892 1 N s - 10 -0.316573 1 N dxx 13 -0.316573 1 N dyy - 15 -0.316573 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.436927D+00 - MO Center= -3.7D-16, -5.7D-17, 2.0D-16, r^2= 7.0D-01 + 3 1.938641 1 N s 2 -1.324904 1 N s + 10 -0.333668 1 N dxx 13 -0.333668 1 N dyy + 15 -0.333668 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.592097D+00 + MO Center= -5.5D-13, -3.8D-13, -1.1D-12, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.267306 1 N dxy 12 -1.112669 1 N dxz - 14 -0.363218 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.436927D+00 - MO Center= 1.2D-16, 1.3D-16, 4.3D-16, r^2= 7.0D-01 + 15 0.769770 1 N dzz 10 -0.676322 1 N dxx + 12 -0.659899 1 N dxz 14 0.644635 1 N dyz + 11 -0.177760 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.592097D+00 + MO Center= -1.4D-13, -4.6D-14, -2.3D-13, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.518351 1 N dyz 13 -0.417891 1 N dyy - 11 0.407919 1 N dxy 15 0.241405 1 N dzz - 10 0.176486 1 N dxx - - Vector 12 Occ=0.000000D+00 E= 1.436927D+00 - MO Center= 3.1D-17, 9.5D-17, 2.2D-16, r^2= 7.0D-01 + 14 1.416984 1 N dyz 10 0.531233 1 N dxx + 12 -0.363061 1 N dxz 15 -0.315480 1 N dzz + 13 -0.215753 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.592097D+00 + MO Center= -2.0D-13, -1.3D-12, -3.5D-13, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.321464 1 N dxz 11 1.058549 1 N dxy - 14 -0.346416 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.436927D+00 - MO Center= -2.2D-18, -2.1D-17, 2.6D-16, r^2= 7.0D-01 + 13 0.948980 1 N dyy 14 0.506550 1 N dyz + 10 -0.495394 1 N dxx 15 -0.453587 1 N dzz + 12 0.195078 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.592097D+00 + MO Center= -9.5D-13, -4.5D-13, 1.6D-13, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.965871 1 N dzz 10 -0.576972 1 N dxx - 13 -0.388898 1 N dyy 14 -0.323714 1 N dyz - 11 -0.237511 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.436927D+00 - MO Center= -1.2D-16, 4.0D-16, 1.2D-16, r^2= 7.0D-01 + 11 1.518121 1 N dxy 12 -0.795564 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.592097D+00 + MO Center= -1.1D-12, -7.3D-13, -1.3D-12, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.817925 1 N dyy 10 0.794194 1 N dxx - 14 -0.581282 1 N dyz 11 -0.224945 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 2.787465D+00 - MO Center= -7.2D-17, -4.9D-17, -6.0D-17, r^2= 9.3D-01 + 12 1.327307 1 N dxz 11 0.811186 1 N dxy + 14 0.546851 1 N dyz 15 0.304193 1 N dzz + 13 -0.182045 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.839736D+00 + MO Center= 1.6D-13, 1.6D-13, 1.6D-13, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.647675 1 N s 10 -1.266520 1 N dxx - 13 -1.266520 1 N dyy 15 -1.266520 1 N dzz - 2 1.203776 1 N s 1 -0.433337 1 N s - - + 3 1.622123 1 N s 10 -1.261427 1 N dxx + 13 -1.261427 1 N dyy 15 -1.261427 1 N dzz + 2 1.224613 1 N s 1 -0.467573 1 N s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.444936D+01 - MO Center= 5.0D-18, -1.3D-18, -1.1D-17, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.186173D+01 + MO Center= 2.1D-14, 2.1D-14, 2.1D-14, r^2= 2.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.001395 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.206974D-01 - MO Center= 3.7D-16, 3.0D-16, 3.8D-16, r^2= 6.3D-01 + 1 0.974878 1 N s + + Vector 2 Occ=1.000000D+00 E=-2.396242D-01 + MO Center= 1.5D-11, 1.5D-11, 1.5D-11, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.560607 1 N s 2 0.536358 1 N s - 1 -0.245604 1 N s - - Vector 3 Occ=0.000000D+00 E=-8.560116D-02 - MO Center= 4.9D-17, -4.4D-16, -1.1D-17, r^2= 1.0D+00 + 3 0.659488 1 N s 2 0.460981 1 N s + 1 -0.269826 1 N s + + Vector 3 Occ=0.000000D+00 E= 1.721323D-02 + MO Center= -1.9D-11, -2.4D-14, -2.5D-12, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.650282 1 N py 8 0.498597 1 N py - - Vector 4 Occ=0.000000D+00 E=-8.560116D-02 - MO Center= -4.4D-16, -6.5D-17, 3.2D-17, r^2= 1.0D+00 + 4 0.689078 1 N px 7 0.438413 1 N px + + Vector 4 Occ=0.000000D+00 E= 1.721323D-02 + MO Center= 4.6D-12, -1.2D-11, -1.4D-11, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.637208 1 N px 7 0.488573 1 N px - - Vector 5 Occ=0.000000D+00 E=-8.560116D-02 - MO Center= -1.1D-16, -6.9D-18, -5.5D-16, r^2= 1.0D+00 + 6 0.524468 1 N pz 5 0.449621 1 N py + 9 0.333683 1 N pz 8 0.286063 1 N py + + Vector 5 Occ=0.000000D+00 E= 1.721323D-02 + MO Center= 8.8D-13, -1.4D-12, 3.2D-12, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.639323 1 N pz 9 0.490195 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.405789D-01 - MO Center= 6.4D-16, -1.6D-15, 2.8D-16, r^2= 1.9D+00 + 5 0.536112 1 N py 6 -0.448618 1 N pz + 8 0.341091 1 N py 9 -0.285425 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.059671D-01 + MO Center= 1.2D-11, 2.7D-11, -7.4D-12, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.948436 1 N py 5 0.867726 1 N py - 7 0.387370 1 N px 4 -0.354405 1 N px - 9 0.164379 1 N pz 6 -0.150390 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.405789D-01 - MO Center= -4.9D-15, -1.7D-15, 1.5D-15, r^2= 1.9D+00 + 8 0.936313 1 N py 5 -0.805936 1 N py + 7 0.431742 1 N px 4 -0.371624 1 N px + 9 -0.254979 1 N pz 6 0.219475 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.059671D-01 + MO Center= 2.4D-11, -8.4D-12, 1.0D-11, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.939501 1 N px 4 0.859551 1 N px - 8 -0.333966 1 N py 5 0.305546 1 N py - 9 0.287072 1 N pz 6 -0.262643 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.405789D-01 - MO Center= -1.9D-15, -2.4D-15, -9.0D-15, r^2= 1.9D+00 + 7 0.932496 1 N px 4 -0.802651 1 N px + 9 0.392665 1 N pz 6 -0.337989 1 N pz + 8 -0.323051 1 N py 5 0.278067 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.059671D-01 + MO Center= -7.5D-12, 1.1D-11, 2.6D-11, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.983451 1 N pz 6 0.899761 1 N pz - 8 -0.256012 1 N py 5 0.234225 1 N py - 7 -0.209496 1 N px 4 0.191669 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.055020D-01 - MO Center= 6.4D-15, 5.9D-15, 7.5D-15, r^2= 1.8D+00 + 9 0.953361 1 N pz 6 -0.820610 1 N pz + 8 0.383476 1 N py 5 -0.330079 1 N py + 7 -0.268601 1 N px 4 0.231200 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.363097D-01 + MO Center= -2.7D-11, -2.7D-11, -2.7D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.997022 1 N s 2 -1.281605 1 N s - 10 -0.338266 1 N dxx 13 -0.338266 1 N dyy - 15 -0.338266 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.592838D+00 - MO Center= 8.4D-17, 5.4D-17, -7.9D-17, r^2= 7.0D-01 + 3 1.975895 1 N s 2 -1.298952 1 N s + 10 -0.346805 1 N dxx 13 -0.346805 1 N dyy + 15 -0.346805 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.493873D+00 + MO Center= -9.5D-13, -1.2D-12, -5.1D-13, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.561842 1 N dxz 11 -0.702250 1 N dxy - 14 0.237955 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.592838D+00 - MO Center= -1.3D-16, -8.5D-17, -1.4D-17, r^2= 7.0D-01 + 13 0.936448 1 N dyy 10 -0.667601 1 N dxx + 12 -0.445637 1 N dxz 15 -0.268847 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.493873D+00 + MO Center= -8.8D-13, 1.1D-13, -1.1D-12, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.562356 1 N dxy 12 0.671734 1 N dxz - 14 0.230752 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.592838D+00 - MO Center= -2.2D-17, 1.5D-16, -7.5D-18, r^2= 7.0D-01 + 15 0.808904 1 N dzz 12 0.776960 1 N dxz + 10 -0.721637 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.493873D+00 + MO Center= -6.3D-13, -1.0D-12, 3.0D-13, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.551290 1 N dyz 15 0.405443 1 N dzz - 13 -0.301528 1 N dyy 12 -0.247038 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.592838D+00 - MO Center= 7.5D-18, 3.8D-17, 1.6D-16, r^2= 7.0D-01 + 11 1.580006 1 N dxy 14 -0.668240 1 N dyz + 12 -0.220581 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.493873D+00 + MO Center= -3.3D-13, -1.3D-13, -8.4D-13, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.809312 1 N dyy 15 -0.754153 1 N dzz - 14 0.670321 1 N dyz 11 -0.255527 1 N dxy - 12 -0.178398 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.592838D+00 - MO Center= -1.3D-18, 3.1D-17, 6.7D-17, r^2= 7.0D-01 + 12 1.450976 1 N dxz 15 -0.519558 1 N dzz + 13 0.337639 1 N dyy 14 -0.241538 1 N dyz + 10 0.181919 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.493873D+00 + MO Center= -6.9D-13, -1.2D-12, -1.3D-12, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.991398 1 N dxx 15 -0.502593 1 N dzz - 13 -0.488806 1 N dyy 14 0.185206 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.910291D+00 - MO Center= 2.4D-17, -3.1D-18, -4.0D-17, r^2= 9.1D-01 + 14 1.573292 1 N dyz 11 0.691853 1 N dxy + 12 0.209173 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.622685D+00 + MO Center= 5.0D-13, 5.0D-13, 5.0D-13, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.616174 1 N s 10 -1.260907 1 N dxx - 13 -1.260907 1 N dyy 15 -1.260907 1 N dzz - 2 1.228528 1 N s 1 -0.433990 1 N s + 3 1.604365 1 N s 10 -1.257960 1 N dxx + 13 -1.257960 1 N dyy 15 -1.257960 1 N dzz + 2 1.238062 1 N s 1 -0.474308 1 N s + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 5 6 7 8 9 13 + overlap 1.000 1.000 0.689 0.814 0.710 0.808 0.822 0.673 0.999 0.744 + + + alpha 11 12 13 14 15 + beta 14 10 12 11 15 + overlap 0.712 0.879 0.896 0.591 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7510 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 10 10 10 0.0 7.50E-4 1.00E-3 4.44E-4 4.48E-4 4.52E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.85E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 10 10 10 0.13 0.14 0.14 0.14 0.14 0.14 1.42E-2 0.0 0.0 0.0 +dft:xcrho 60 85 100 4.00E-2 4.27E-2 4.60E-2 4.35E-2 4.45E-2 4.66E-2 4.66E-4 0.0 0.0 0.0 +dft:tabcd 60 85 100 2.30E-2 2.85E-2 3.10E-2 2.91E-2 3.00E-2 3.10E-2 3.10E-4 0.0 0.0 0.0 +dft:ebf 60 85 100 8.00E-3 1.15E-2 1.50E-2 1.17E-2 1.21E-2 1.26E-2 1.26E-4 0.0 0.0 0.0 +dft:excf 60 85 100 1.20E-2 1.72E-2 2.20E-2 1.54E-2 1.60E-2 1.69E-2 1.69E-4 0.0 0.0 0.0 +dft:diag 21 21 21 9.99E-4 1.00E-3 1.00E-3 1.00E-3 1.00E-3 1.01E-3 4.80E-5 0.0 0.0 0.0 +dft:vcoul 10 10 10 0.0 0.0 0.0 7.08E-5 7.47E-5 8.03E-5 8.03E-6 0.0 0.0 0.0 +dft:bld12 20 20 20 2.00E-3 2.75E-3 3.00E-3 1.84E-3 1.84E-3 1.84E-3 9.20E-5 0.0 0.0 0.0 +dft:diis 10 10 10 5.00E-3 5.75E-3 6.00E-3 6.45E-3 6.45E-3 6.45E-3 6.45E-4 0.0 0.0 0.0 +dft:fockb 10 10 10 0.14 0.14 0.14 0.14 0.14 0.14 1.43E-2 0.0 0.0 0.0 +dft:dgemm 151 151 151 5.00E-3 6.50E-3 7.00E-3 3.80E-3 3.91E-3 3.95E-3 2.61E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.75E-3 5.00E-3 4.94E-3 4.95E-3 4.96E-3 4.96E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.17 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft:total 1 1 1 0.17 0.18 0.18 0.19 0.19 0.19 0.19 0.0 0.0 0.0 + + The average no. of pstat calls per process was 5.86D+02 + with a timing overhead of 2.93D-04s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.522300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F T T F 0.000000 1.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 3.2 + Time prior to 1st pass: 3.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.3972460330 -5.44D+01 2.73D-02 1.34D-01 3.3 + 7.33D-03 3.77D-02 + d= 0,ls=0.0,diis 2 -54.4339787334 -3.67D-02 7.87D-03 2.04D-02 3.3 + 7.90D-03 1.91D-02 + d= 0,ls=0.0,diis 3 -54.4428823377 -8.90D-03 1.57D-03 4.87D-04 3.3 + 1.78D-03 2.59D-04 + d= 0,ls=0.0,diis 4 -54.4431747821 -2.92D-04 1.80D-04 2.87D-06 3.3 + 4.07D-04 7.41D-06 + d= 0,ls=0.0,diis 5 -54.4431802570 -5.47D-06 1.14D-05 1.21D-08 3.3 + 8.89D-06 7.99D-09 + d= 0,ls=0.0,diis 6 -54.4431802639 -6.89D-09 6.09D-07 7.44D-11 3.3 + 5.53D-07 3.09D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.443180263938 + One electron energy = -73.838605344464 + Coulomb energy = 25.998540922028 + Exchange-Corr. energy = -6.603115841503 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999415023 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.481957D+01 + MO Center= -2.6D-17, -1.6D-17, -9.7D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998153 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.806707D-01 + MO Center= -2.6D-14, -2.6D-14, -2.6D-14, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.581414 1 N s 3 0.538227 1 N s + 1 -0.257044 1 N s + + Vector 3 Occ=1.000000D+00 E=-4.245861D-01 + MO Center= 1.3D-14, -5.8D-15, -9.1D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.750556 1 N px 7 0.330104 1 N px + 6 -0.212934 1 N pz + + Vector 4 Occ=1.000000D+00 E=-4.245861D-01 + MO Center= -3.4D-15, 1.9D-14, -9.0D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.767097 1 N py 8 0.337379 1 N py + 6 -0.156012 1 N pz + + Vector 5 Occ=1.000000D+00 E=-4.245861D-01 + MO Center= 7.7D-15, 3.4D-15, 3.5D-14, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.737433 1 N pz 9 0.324332 1 N pz + 4 0.222359 1 N px + + Vector 6 Occ=0.000000D+00 E= 4.638615D-01 + MO Center= 1.4D-15, -2.5D-16, 6.1D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.882918 1 N px 4 -0.678443 1 N px + 8 -0.571005 1 N py 5 0.438766 1 N py + 9 -0.320339 1 N pz 6 0.246152 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.638615D-01 + MO Center= 8.2D-16, 1.9D-15, -1.5D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.848284 1 N pz 8 -0.685718 1 N py + 6 -0.651829 1 N pz 5 0.526912 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.638615D-01 + MO Center= -8.8D-14, -8.8D-14, -8.5D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.640508 1 N px 8 0.641835 1 N py + 9 0.621294 1 N pz 4 -0.492173 1 N px + 5 -0.493192 1 N py 6 -0.477408 1 N pz + + Vector 9 Occ=0.000000D+00 E= 5.812583D-01 + MO Center= 8.2D-14, 8.3D-14, 8.3D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.960961 1 N s 2 -1.304593 1 N s + 10 -0.301161 1 N dxx 13 -0.301161 1 N dyy + 15 -0.301161 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.521514D+00 + MO Center= 1.7D-15, -1.3D-15, 2.2D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.156521 1 N dxz 11 -0.868324 1 N dxy + 15 -0.482933 1 N dzz 14 -0.397466 1 N dyz + 10 0.354184 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.521514D+00 + MO Center= 3.3D-15, 4.8D-15, 1.7D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.025568 1 N dxy 14 -0.803331 1 N dyz + 10 0.647903 1 N dxx 15 -0.386300 1 N dzz + 13 -0.261603 1 N dyy 12 -0.167291 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.521514D+00 + MO Center= 2.4D-15, 5.3D-15, 3.8D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.968237 1 N dyz 11 0.685819 1 N dxy + 13 0.633286 1 N dyy 15 -0.610030 1 N dzz + 12 0.211455 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.521514D+00 + MO Center= 4.1D-15, 3.7D-15, 4.5D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.898951 1 N dxz 14 0.852145 1 N dyz + 13 -0.653395 1 N dyy 11 0.417642 1 N dxy + 15 0.378026 1 N dzz 10 0.275369 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.521514D+00 + MO Center= 9.3D-16, 2.7D-17, 4.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.884108 1 N dxz 11 0.741249 1 N dxy + 14 -0.730100 1 N dyz 10 -0.615148 1 N dxx + 15 0.320169 1 N dzz 13 0.294979 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.795796D+00 + MO Center= -1.1D-16, -8.2D-17, -1.3D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.667156 1 N s 10 -1.270234 1 N dxx + 13 -1.270234 1 N dyy 15 -1.270234 1 N dzz + 2 1.182965 1 N s 1 -0.433746 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.473770D+01 + MO Center= -6.7D-19, -6.8D-18, 3.5D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999153 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.166428D-01 + MO Center= 3.5D-14, 3.5D-14, 3.5D-14, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.643979 1 N s 2 0.516968 1 N s + 1 -0.252378 1 N s + + Vector 3 Occ=0.000000D+00 E=-5.098304D-03 + MO Center= -5.2D-14, -2.8D-14, -3.1D-14, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.475826 1 N px 7 0.412010 1 N px + 6 0.291662 1 N pz 5 0.267897 1 N py + 9 0.252545 1 N pz 8 0.231967 1 N py + + Vector 4 Occ=0.000000D+00 E=-5.098304D-03 + MO Center= 6.0D-15, -7.1D-15, 6.4D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.552878 1 N py 8 0.478727 1 N py + 6 -0.210734 1 N pz 4 -0.182107 1 N px + 9 -0.182471 1 N pz 7 -0.157683 1 N px + + Vector 5 Occ=0.000000D+00 E=-5.098304D-03 + MO Center= 1.2D-14, 8.0D-16, -1.0D-14, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.503756 1 N pz 9 0.436194 1 N pz + 4 -0.351671 1 N px 7 -0.304506 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.845774D-01 + MO Center= 4.0D-14, 4.8D-14, -3.1D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.700057 1 N py 5 0.666982 1 N py + 7 -0.589106 1 N px 4 0.561274 1 N px + 9 0.449903 1 N pz 6 -0.428648 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.845774D-01 + MO Center= 3.6D-14, 4.4D-14, 1.2D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.914942 1 N pz 6 0.871716 1 N pz + 8 -0.345956 1 N py 5 0.329612 1 N py + 7 -0.287633 1 N px 4 0.274044 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.845774D-01 + MO Center= 8.6D-15, -7.3D-15, -4.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.780871 1 N px 4 0.743979 1 N px + 8 0.655571 1 N py 5 -0.624599 1 N py + + Vector 9 Occ=0.000000D+00 E= 6.777504D-01 + MO Center= -7.8D-14, -7.7D-14, -7.8D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.945298 1 N s 2 -1.322316 1 N s + 10 -0.311388 1 N dxx 13 -0.311388 1 N dyy + 15 -0.311388 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.679117D+00 + MO Center= -4.0D-15, -2.6D-15, -2.0D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.896901 1 N dxy 10 0.755324 1 N dxx + 12 0.653575 1 N dxz 13 -0.433275 1 N dyy + 15 -0.322048 1 N dzz 14 -0.210941 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.679117D+00 + MO Center= 5.2D-16, -7.7D-16, -1.9D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.861778 1 N dzz 14 -0.699729 1 N dyz + 13 -0.546987 1 N dyy 11 0.477119 1 N dxy + 10 -0.314790 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.679117D+00 + MO Center= -1.3D-15, -3.1D-15, -4.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.093320 1 N dyz 11 -0.745439 1 N dxy + 13 -0.615136 1 N dyy 15 0.358810 1 N dzz + 12 0.321393 1 N dxz 10 0.256326 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.679117D+00 + MO Center= -1.8D-15, -7.3D-17, -1.7D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.046140 1 N dxy 12 -0.979981 1 N dxz + 14 0.966156 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.679117D+00 + MO Center= -2.4D-15, -2.7D-15, -2.3D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.228147 1 N dxz 14 0.580583 1 N dyz + 11 0.563772 1 N dxy 10 -0.512494 1 N dxx + 13 0.366688 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.807512D+00 + MO Center= 9.6D-16, 9.5D-16, 9.6D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.647897 1 N s 10 -1.267416 1 N dxx + 13 -1.267416 1 N dyy 15 -1.267416 1 N dzz + 2 1.193180 1 N s 1 -0.433050 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 8 6 7 9 13 + overlap 1.000 0.999 0.764 0.917 0.728 0.933 0.827 0.856 0.999 0.840 + + + alpha 11 12 13 14 15 + beta 10 11 12 14 15 + overlap 0.811 0.695 0.709 0.673 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7527 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.60E-4 2.62E-4 2.65E-4 4.41E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.50E-2 1.70E-2 1.80E-2 1.89E-2 1.89E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 7.80E-2 8.15E-2 8.50E-2 8.33E-2 8.33E-2 8.33E-2 1.39E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 2.10E-2 2.62E-2 3.20E-2 2.60E-2 2.68E-2 2.80E-2 4.66E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.50E-2 1.80E-2 2.30E-2 1.76E-2 1.79E-2 1.86E-2 3.10E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 2.00E-3 6.75E-3 1.00E-2 7.04E-3 7.32E-3 7.57E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 36 51 60 5.00E-3 8.25E-3 1.20E-2 8.29E-3 8.52E-3 8.87E-3 1.48E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 6.25E-4 6.26E-4 6.29E-4 4.84E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.29E-5 4.44E-5 4.60E-5 7.67E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.08E-3 1.08E-3 1.08E-3 8.98E-5 0.0 0.0 0.0 +dft:diis 6 6 6 1.00E-3 1.75E-3 2.00E-3 3.80E-3 3.80E-3 3.80E-3 6.34E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 7.80E-2 8.15E-2 8.50E-2 8.40E-2 8.40E-2 8.40E-2 1.40E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 0.0 0.0 2.25E-3 2.32E-3 2.35E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 6.00E-3 5.25E-3 5.27E-3 5.27E-3 5.27E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.06D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.567900 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F T T F 0.000000 1.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.568 + M08-SO gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 3.4 + Time prior to 1st pass: 3.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.4140985904 -5.44D+01 2.72D-02 1.29D-01 3.4 + 7.27D-03 3.87D-02 + d= 0,ls=0.0,diis 2 -54.4486849620 -3.46D-02 8.48D-03 2.09D-02 3.4 + 7.95D-03 1.89D-02 + d= 0,ls=0.0,diis 3 -54.4580811159 -9.40D-03 1.63D-03 5.57D-04 3.4 + 1.75D-03 2.93D-04 + d= 0,ls=0.0,diis 4 -54.4583923824 -3.11D-04 1.90D-04 3.31D-06 3.4 + 4.75D-04 9.93D-06 + d= 0,ls=0.0,diis 5 -54.4583985973 -6.21D-06 1.23D-05 1.60D-08 3.4 + 4.63D-06 1.02D-08 + d= 0,ls=0.0,diis 6 -54.4583986035 -6.19D-09 2.56D-07 3.14D-11 3.5 + 1.32D-06 1.32D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.458398603530 + One electron energy = -73.836093907332 + Coulomb energy = 25.995432942671 + Exchange-Corr. energy = -6.617737638868 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999406161 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.482960D+01 + MO Center= -6.5D-17, -7.2D-17, -1.1D-16, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998197 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.686845D-01 + MO Center= -7.0D-14, -7.0D-14, -7.0D-14, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.585349 1 N s 3 0.534596 1 N s + 1 -0.257168 1 N s + + Vector 3 Occ=1.000000D+00 E=-4.204313D-01 + MO Center= -1.1D-14, -1.3D-14, -9.8D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.592402 1 N py 6 -0.495322 1 N pz + 8 0.263100 1 N py 9 -0.219985 1 N pz + + Vector 4 Occ=1.000000D+00 E=-4.204313D-01 + MO Center= 7.2D-14, 6.4D-14, 5.9D-14, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.491543 1 N px 5 0.444658 1 N py + 6 0.413668 1 N pz 7 0.218306 1 N px + 8 0.197484 1 N py 9 0.183720 1 N pz + + Vector 5 Occ=1.000000D+00 E=-4.204313D-01 + MO Center= -1.8D-14, -8.3D-15, -6.1D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.595541 1 N px 6 -0.440445 1 N pz + 7 0.264495 1 N px 5 -0.248587 1 N py + 9 -0.195612 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.541745D-01 + MO Center= -1.0D-13, 2.1D-14, 3.4D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.026118 1 N px 4 -0.790722 1 N px + 9 -0.334241 1 N pz 6 0.257565 1 N pz + 8 -0.204527 1 N py 5 0.157608 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.541745D-01 + MO Center= 6.7D-17, 7.8D-15, -5.9D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.796162 1 N py 9 -0.751775 1 N pz + 5 -0.613519 1 N py 6 0.579314 1 N pz + + Vector 8 Occ=0.000000D+00 E= 4.541745D-01 + MO Center= -1.4D-13, -2.7D-13, -2.7D-13, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.728534 1 N py 9 0.727726 1 N pz + 5 -0.561405 1 N py 6 -0.560783 1 N pz + 7 0.382257 1 N px 4 -0.294566 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.581563D-01 + MO Center= 2.3D-13, 2.3D-13, 2.4D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.979886 1 N s 2 -1.290525 1 N s + 10 -0.314695 1 N dxx 13 -0.314695 1 N dyy + 15 -0.314695 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.509312D+00 + MO Center= 1.3D-15, 3.6D-16, 1.3D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.950627 1 N dzz 13 -0.481567 1 N dyy + 10 -0.469060 1 N dxx 11 0.387446 1 N dxy + 14 -0.313072 1 N dyz 12 0.201588 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.509312D+00 + MO Center= 9.1D-15, 8.4D-15, 1.2D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.917055 1 N dyz 12 -0.773236 1 N dxz + 10 -0.688033 1 N dxx 13 0.531198 1 N dyy + 15 0.156835 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.509312D+00 + MO Center= 7.1D-15, 1.3D-15, -9.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.326863 1 N dxz 11 -0.760020 1 N dxy + 10 -0.415005 1 N dxx 13 0.396037 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.509312D+00 + MO Center= 1.3D-14, 1.5D-14, 7.7D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.465992 1 N dxy 12 0.718776 1 N dxz + 14 0.420382 1 N dyz 15 -0.203016 1 N dzz + 13 0.193513 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.509312D+00 + MO Center= 3.8D-15, 8.9D-15, 2.6D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.371619 1 N dyz 13 -0.540027 1 N dyy + 10 0.366433 1 N dxx 11 -0.349748 1 N dxy + 12 0.290281 1 N dxz 15 0.173594 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.810323D+00 + MO Center= -1.3D-15, -1.3D-15, -1.3D-15, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.645820 1 N s 10 -1.266948 1 N dxx + 13 -1.266948 1 N dyy 15 -1.266948 1 N dzz + 2 1.196381 1 N s 1 -0.434218 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.475441D+01 + MO Center= -3.5D-17, -4.2D-17, -3.5D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999181 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.281325D-01 + MO Center= 8.8D-14, 8.8D-14, 8.8D-14, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.640709 1 N s 2 0.522857 1 N s + 1 -0.253122 1 N s + + Vector 3 Occ=0.000000D+00 E=-3.467722D-03 + MO Center= -1.3D-13, -9.5D-14, -9.8D-14, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.411123 1 N px 7 0.371142 1 N px + 6 0.320377 1 N pz 5 0.311754 1 N py + 9 0.289220 1 N pz 8 0.281436 1 N py + + Vector 4 Occ=0.000000D+00 E=-3.467722D-03 + MO Center= 1.2D-14, 3.4D-15, -1.2D-14, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.495364 1 N pz 9 0.447190 1 N pz + 4 -0.347734 1 N px 7 -0.313917 1 N px + + Vector 5 Occ=0.000000D+00 E=-3.467722D-03 + MO Center= 1.0D-14, -1.3D-14, 6.0D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.518762 1 N py 8 0.468313 1 N py + 4 -0.280915 1 N px 7 -0.253596 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.701513D-01 + MO Center= 2.2D-13, 2.5D-14, 6.8D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.961053 1 N px 4 0.928545 1 N px + 9 -0.301128 1 N pz 6 0.290942 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.701513D-01 + MO Center= -2.2D-14, -1.6D-14, 7.5D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.954358 1 N pz 6 0.922077 1 N pz + 7 0.276541 1 N px 4 -0.267187 1 N px + 8 0.197494 1 N py 5 -0.190814 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.701513D-01 + MO Center= -2.7D-14, 1.6D-13, 2.6D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.987571 1 N py 5 0.954166 1 N py + 7 0.161802 1 N px 9 -0.157482 1 N pz + 4 -0.156330 1 N px 6 0.152156 1 N pz + + Vector 9 Occ=0.000000D+00 E= 6.563721D-01 + MO Center= -1.4D-13, -1.4D-13, -1.4D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.940589 1 N s 2 -1.325538 1 N s + 10 -0.306379 1 N dxx 13 -0.306379 1 N dyy + 15 -0.306379 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.652509D+00 + MO Center= -3.3D-16, -3.4D-16, -2.3D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.985496 1 N dzz 13 -0.500208 1 N dyy + 10 -0.485288 1 N dxx 11 0.218086 1 N dxy + 14 -0.160556 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.652509D+00 + MO Center= -1.5D-15, -2.5D-15, -3.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.524506 1 N dxy 12 0.592064 1 N dxz + 14 -0.458557 1 N dyz 13 0.178494 1 N dyy + 15 -0.159043 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.652509D+00 + MO Center= -9.3D-16, -8.2D-17, 3.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.891319 1 N dxz 14 -0.720430 1 N dyz + 11 -0.708940 1 N dxy 13 0.551622 1 N dyy + 10 -0.536134 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.652509D+00 + MO Center= -1.5D-15, -2.3D-15, -2.2D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.084896 1 N dyz 10 -0.652102 1 N dxx + 13 0.596588 1 N dyy 12 -0.381760 1 N dxz + 11 0.329830 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.652509D+00 + MO Center= -2.5D-15, -1.4D-15, -1.6D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.302474 1 N dxz 14 1.033406 1 N dyz + 13 -0.240265 1 N dyy 10 0.226804 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 2.800150D+00 + MO Center= -3.0D-15, -3.0D-15, -3.0D-15, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.654709 1 N s 10 -1.268609 1 N dxx + 13 -1.268609 1 N dyy 15 -1.268609 1 N dzz + 2 1.187024 1 N s 1 -0.432419 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 8 9 10 + overlap 1.000 0.999 0.853 0.979 0.854 0.762 0.751 0.681 0.999 0.989 + + + alpha 11 12 13 14 15 + beta 13 12 11 14 15 + overlap 0.949 0.855 0.867 0.757 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7526 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.63E-4 2.65E-4 2.69E-4 4.48E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.77E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 6 6 6 7.70E-2 8.10E-2 8.40E-2 8.39E-2 8.39E-2 8.39E-2 1.40E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 2.40E-2 2.65E-2 2.90E-2 2.60E-2 2.68E-2 2.80E-2 4.67E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.30E-2 1.60E-2 1.80E-2 1.76E-2 1.79E-2 1.86E-2 3.09E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 7.00E-3 8.25E-3 1.00E-2 7.06E-3 7.31E-3 7.54E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 36 51 60 9.00E-3 9.75E-3 1.10E-2 8.28E-3 8.52E-3 8.87E-3 1.48E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.15E-4 6.17E-4 6.21E-4 4.77E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.20E-5 4.34E-5 4.58E-5 7.63E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.07E-3 1.08E-3 1.08E-3 8.98E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 3.80E-3 3.80E-3 3.80E-3 6.34E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 7.80E-2 8.20E-2 8.50E-2 8.46E-2 8.46E-2 8.46E-2 1.41E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.00E-3 2.00E-3 2.26E-3 2.33E-3 2.35E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.25E-3 5.00E-3 5.08E-3 5.10E-3 5.11E-3 5.11E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F T T F 0.000000 1.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M11-L gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 3.5 + Time prior to 1st pass: 3.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.6151545594 -5.46D+01 3.73D-02 1.30D-01 3.5 + 1.00D-02 3.50D-02 + d= 0,ls=0.0,diis 2 -54.6334861386 -1.83D-02 1.63D-02 6.33D-02 3.5 + 1.18D-02 4.54D-02 + d= 0,ls=0.0,diis 3 -54.6648773675 -3.14D-02 5.89D-04 4.07D-04 3.5 + 3.77D-03 2.52D-03 + d= 0,ls=0.0,diis 4 -54.6653257463 -4.48D-04 7.83D-04 1.21D-04 3.5 + 3.31D-04 7.69D-06 + d= 0,ls=0.0,diis 5 -54.6653723264 -4.66D-05 4.06D-05 3.39D-07 3.6 + 3.68D-06 3.88D-08 + d= 0,ls=0.0,diis 6 -54.6653724561 -1.30D-07 1.19D-06 8.14D-10 3.6 + 6.54D-06 1.90D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.665372456062 + One electron energy = -73.891215588628 + Coulomb energy = 26.087867479698 + Exchange-Corr. energy = -6.862024347132 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999395192 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.458838D+01 + MO Center= -3.3D-17, -3.1D-17, -2.8D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.003262 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.818653D-01 + MO Center= -5.3D-14, -5.3D-14, -5.3D-14, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.653850 1 N s 3 0.455382 1 N s + 1 -0.256520 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.162009D-01 + MO Center= 7.2D-14, 6.9D-15, 1.7D-14, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.734242 1 N px 7 0.330061 1 N px + 6 0.223432 1 N pz + + Vector 4 Occ=1.000000D+00 E=-3.162009D-01 + MO Center= -2.6D-14, 3.9D-14, 2.8D-14, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.589223 1 N py 6 0.447785 1 N pz + 8 0.264871 1 N py 4 -0.242875 1 N px + 9 0.201291 1 N pz + + Vector 5 Occ=1.000000D+00 E=-3.162009D-01 + MO Center= -7.5D-15, -8.1D-15, -6.7D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.596867 1 N pz 5 -0.491783 1 N py + 9 0.268307 1 N pz 8 -0.221069 1 N py + + Vector 6 Occ=0.000000D+00 E= 3.525573D-01 + MO Center= -2.1D-13, 5.1D-15, 3.6D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.081692 1 N px 4 -0.836496 1 N px + 9 -0.183694 1 N pz + + Vector 7 Occ=0.000000D+00 E= 3.525573D-01 + MO Center= -4.3D-14, 3.7D-14, -2.6D-13, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.072676 1 N pz 6 -0.829524 1 N pz + 7 0.179180 1 N px + + Vector 8 Occ=0.000000D+00 E= 3.525573D-01 + MO Center= -1.2D-14, -3.1D-13, -3.9D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.087316 1 N py 5 -0.840846 1 N py + + Vector 9 Occ=0.000000D+00 E= 4.418600D-01 + MO Center= 2.6D-13, 2.6D-13, 2.6D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.987095 1 N s 2 -1.273136 1 N s + 10 -0.303136 1 N dxx 13 -0.303136 1 N dyy + 15 -0.303136 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.400340D+00 + MO Center= 2.1D-15, 2.6D-15, 8.3D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.825334 1 N dzz 14 0.769330 1 N dyz + 13 0.586637 1 N dyy 12 -0.481193 1 N dxz + 10 0.238697 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.400340D+00 + MO Center= 6.6D-15, 1.8D-15, 2.4D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.423332 1 N dxz 14 0.733266 1 N dyz + 11 -0.630043 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.400340D+00 + MO Center= -6.7D-16, 5.8D-15, 2.1D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.939460 1 N dyz 11 0.857817 1 N dxy + 12 0.844240 1 N dxz 13 0.454633 1 N dyy + 15 -0.337714 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.400340D+00 + MO Center= 8.5D-15, 5.6D-15, 9.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.883813 1 N dxx 13 -0.669874 1 N dyy + 11 0.658378 1 N dxy 15 -0.213939 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.400340D+00 + MO Center= 5.0D-15, 5.5D-15, 7.9D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.192367 1 N dxy 14 0.993913 1 N dyz + 15 0.387755 1 N dzz 10 -0.370496 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 2.718297D+00 + MO Center= -2.0D-16, -2.2D-16, -2.6D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.660844 1 N s 10 -1.269761 1 N dxx + 13 -1.269761 1 N dyy 15 -1.269761 1 N dzz + 2 1.179405 1 N s 1 -0.423933 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.452500D+01 + MO Center= 8.7D-17, 8.9D-17, 9.5D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.005835 1 N s + + Vector 2 Occ=1.000000D+00 E=-4.821425D-01 + MO Center= 7.2D-14, 7.2D-14, 7.2D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.700064 1 N s 2 0.493541 1 N s + 1 -0.245629 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.164192D-01 + MO Center= -3.4D-14, 4.2D-14, -5.2D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.499907 1 N px 7 0.421515 1 N px + 5 -0.330672 1 N py 8 -0.278819 1 N py + 6 0.182255 1 N pz 9 0.153676 1 N pz + + Vector 4 Occ=0.000000D+00 E=-1.164192D-01 + MO Center= -3.9D-14, -1.2D-13, -8.2D-14, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.482559 1 N py 8 0.406888 1 N py + 6 0.350707 1 N pz 9 0.295712 1 N pz + 4 0.191336 1 N px 7 0.161333 1 N px + + Vector 5 Occ=0.000000D+00 E=-1.164192D-01 + MO Center= 5.9D-15, 7.7D-15, 2.0D-14, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.486061 1 N pz 9 0.409841 1 N pz + 4 -0.325502 1 N px 7 -0.274459 1 N px + 5 -0.224190 1 N py 8 -0.189034 1 N py + + Vector 6 Occ=0.000000D+00 E= 4.512285D-01 + MO Center= 1.7D-13, -7.1D-14, 8.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.947063 1 N px 4 0.894332 1 N px + 8 0.385342 1 N py 5 -0.363887 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.512285D-01 + MO Center= 2.9D-17, 5.6D-16, -2.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.816677 1 N pz 6 0.771206 1 N pz + 8 0.555647 1 N py 5 -0.524710 1 N py + 7 0.268590 1 N px 4 -0.253636 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.512285D-01 + MO Center= 1.4D-13, 3.9D-13, 3.1D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.768514 1 N py 5 0.725724 1 N py + 9 -0.615187 1 N pz 6 0.580934 1 N pz + 7 -0.280674 1 N px 4 0.265046 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.317773D-01 + MO Center= -2.9D-13, -2.9D-13, -2.9D-13, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.884855 1 N s 2 -1.365531 1 N s + 10 -0.276416 1 N dxx 13 -0.276416 1 N dyy + 15 -0.276416 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.485290D+00 + MO Center= -2.2D-15, -5.7D-15, -1.0D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.914302 1 N dzz 13 -0.558116 1 N dyy + 14 -0.550807 1 N dyz 12 -0.379924 1 N dxz + 10 -0.356186 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.485290D+00 + MO Center= -2.0D-15, -1.2D-14, -4.2D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.425411 1 N dyz 11 -0.644614 1 N dxy + 13 -0.393385 1 N dyy 15 0.269847 1 N dzz + 12 0.258872 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.485290D+00 + MO Center= -1.3D-14, -1.0D-14, -1.0D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.894903 1 N dxz 10 0.685288 1 N dxx + 13 -0.645449 1 N dyy 11 0.524465 1 N dxy + 14 -0.385309 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.485290D+00 + MO Center= -8.3D-15, -5.2D-16, -3.8D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.402590 1 N dxz 10 -0.579829 1 N dxx + 13 0.338455 1 N dyy 15 0.241374 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.485290D+00 + MO Center= -1.1D-14, -8.3D-15, -6.7D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.516516 1 N dxy 14 0.712446 1 N dyz + 10 -0.228140 1 N dxx 15 0.177160 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.551574D+00 + MO Center= 6.2D-15, 6.3D-15, 6.2D-15, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.694551 1 N s 10 -1.274946 1 N dxx + 13 -1.274946 1 N dyy 15 -1.274946 1 N dzz + 2 1.153624 1 N s 1 -0.419531 1 N s + alpha - beta orbital overlaps ----------------------------- @@ -46469,33 +16919,1111 @@ set dft:direct F alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 0.999 0.927 0.827 0.848 0.970 0.941 0.923 0.999 0.907 + overlap 1.000 0.992 0.735 0.798 0.870 0.899 0.798 0.821 0.992 0.861 alpha 11 12 13 14 15 - beta 12 11 13 14 15 - overlap 0.919 0.814 0.730 0.751 1.000 + beta 11 11 12 14 15 + overlap 0.602 0.747 0.850 0.935 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7525 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s + = 3.7653 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.68E-4 2.71E-4 2.74E-4 4.56E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.87E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 8.30E-2 8.42E-2 8.50E-2 8.80E-2 8.80E-2 8.80E-2 1.47E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 2.50E-2 2.72E-2 2.80E-2 2.61E-2 2.68E-2 2.82E-2 4.70E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.70E-2 1.80E-2 1.90E-2 1.76E-2 1.79E-2 1.86E-2 3.10E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 6.00E-3 6.75E-3 8.00E-3 7.08E-3 7.31E-3 7.56E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 36 51 60 9.00E-3 1.15E-2 1.50E-2 1.18E-2 1.21E-2 1.26E-2 2.11E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.17E-4 6.18E-4 6.20E-4 4.77E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.39E-5 4.75E-5 5.17E-5 8.62E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.50E-3 2.00E-3 1.08E-3 1.09E-3 1.09E-3 9.06E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 3.50E-3 5.00E-3 3.91E-3 3.91E-3 3.91E-3 6.52E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 8.50E-2 8.60E-2 8.70E-2 8.87E-2 8.87E-2 8.87E-2 1.48E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.75E-3 3.00E-3 2.27E-3 2.34E-3 2.38E-3 2.61E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.50E-3 5.00E-3 4.95E-3 4.97E-3 4.98E-3 4.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F T T F 0.000000 1.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M11 gradient correction 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.43 + Beta : 0.57 + Gamma : 0.25 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 3.6 + Time prior to 1st pass: 3.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.3209686117 -5.43D+01 2.47D-02 1.27D-01 3.6 + 5.37D-03 2.36D-02 + d= 0,ls=0.0,diis 2 -54.3572341602 -3.63D-02 5.99D-03 1.19D-02 3.6 + 6.68D-03 1.41D-02 + d= 0,ls=0.0,diis 3 -54.3633356018 -6.10D-03 1.44D-03 3.29D-04 3.7 + 1.96D-03 2.45D-04 + d= 0,ls=0.0,diis 4 -54.3636332594 -2.98D-04 2.52D-04 4.37D-06 3.7 + 6.89D-04 2.19D-05 + d= 0,ls=0.0,diis 5 -54.3636477546 -1.45D-05 2.85D-05 7.07D-08 3.7 + 2.35D-05 2.80D-08 + d= 0,ls=0.0,diis 6 -54.3636477928 -3.82D-08 8.04D-07 1.94D-10 3.7 + 7.09D-07 1.04D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.363647792793 + One electron energy = -73.824880416066 + Coulomb energy = 25.981559634558 + Exchange-Corr. energy = -6.520327011285 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999403424 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.465965D+01 + MO Center= 7.7D-19, -4.5D-18, 1.9D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998495 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.994788D-01 + MO Center= -3.9D-16, -2.4D-16, -2.6D-16, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.578818 1 N s 3 0.534578 1 N s + 1 -0.255502 1 N s + + Vector 3 Occ=1.000000D+00 E=-4.540500D-01 + MO Center= -3.0D-17, -8.7D-17, 3.2D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.600915 1 N py 4 -0.485714 1 N px + 8 0.267585 1 N py 7 -0.216286 1 N px + + Vector 4 Occ=1.000000D+00 E=-4.540500D-01 + MO Center= 4.0D-16, 4.5D-16, 2.4D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.549542 1 N px 5 0.492044 1 N py + 6 0.255994 1 N pz 7 0.244708 1 N px + 8 0.219105 1 N py + + Vector 5 Occ=1.000000D+00 E=-4.540500D-01 + MO Center= -1.5D-16, 3.4D-17, 4.8D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.729030 1 N pz 9 0.324634 1 N pz + 4 -0.267810 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.123342D-01 + MO Center= 6.2D-15, 2.0D-15, 3.3D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.934943 1 N px 4 -0.721016 1 N px + 9 0.488928 1 N pz 6 -0.377055 1 N pz + 8 0.304673 1 N py 5 -0.234960 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.123342D-01 + MO Center= -1.5D-15, 2.7D-15, 1.3D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.884450 1 N py 5 -0.682077 1 N py + 7 -0.503795 1 N px 9 0.412230 1 N pz + 4 0.388520 1 N px 6 -0.317907 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.123342D-01 + MO Center= -5.5D-17, -4.1D-17, 1.3D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.892754 1 N pz 6 -0.688481 1 N pz + 8 -0.575254 1 N py 5 0.443628 1 N py + 7 -0.279406 1 N px 4 0.215474 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.173416D-01 + MO Center= -4.7D-15, -4.7D-15, -4.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.977712 1 N s 2 -1.292569 1 N s + 10 -0.313978 1 N dxx 13 -0.313978 1 N dyy + 15 -0.313978 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.547534D+00 + MO Center= 6.6D-17, -2.4D-17, -2.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.995888 1 N dzz 13 -0.557351 1 N dyy + 10 -0.438537 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.547534D+00 + MO Center= -1.3D-16, -1.5D-16, 9.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.065056 1 N dyz 10 0.659742 1 N dxx + 13 -0.600473 1 N dyy 12 -0.374014 1 N dxz + 11 -0.356494 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.547534D+00 + MO Center= -3.9D-17, -1.2D-16, -5.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.149832 1 N dxy 14 -0.733822 1 N dyz + 10 0.541511 1 N dxx 13 -0.480909 1 N dyy + 12 0.288153 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.547534D+00 + MO Center= 1.2D-16, 5.0D-17, -1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.578450 1 N dxz 11 -0.650614 1 N dxy + 13 -0.155807 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.547534D+00 + MO Center= -1.7D-16, 3.0D-17, -1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.151133 1 N dyz 11 1.058212 1 N dxy + 12 0.533672 1 N dxz 13 0.270637 1 N dyy + 10 -0.247726 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 2.824136D+00 + MO Center= -1.3D-17, -2.5D-17, -9.5D-19, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.648436 1 N s 10 -1.267152 1 N dxx + 13 -1.267152 1 N dyy 15 -1.267152 1 N dzz + 2 1.197358 1 N s 1 -0.434431 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.458472D+01 + MO Center= 6.6D-18, 2.2D-17, 6.5D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999931 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.598321D-01 + MO Center= 4.5D-18, -6.6D-17, 4.2D-17, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.621711 1 N s 2 0.521567 1 N s + 1 -0.249999 1 N s + + Vector 3 Occ=0.000000D+00 E= 4.752270D-02 + MO Center= 3.4D-16, 5.5D-17, 8.8D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.606075 1 N px 7 0.535539 1 N px + + Vector 4 Occ=0.000000D+00 E= 4.752270D-02 + MO Center= 8.2D-17, 1.4D-16, 5.5D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.577710 1 N pz 9 0.510475 1 N pz + 5 0.184191 1 N py 8 0.162754 1 N py + + Vector 5 Occ=0.000000D+00 E= 4.752270D-02 + MO Center= 5.5D-17, 3.9D-16, -1.6D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.583252 1 N py 8 0.515372 1 N py + 6 -0.188948 1 N pz 9 -0.166958 1 N pz + + Vector 6 Occ=0.000000D+00 E= 6.241188D-01 + MO Center= 3.7D-15, -4.7D-16, -1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.965559 1 N px 4 0.926216 1 N px + 9 0.291930 1 N pz 6 -0.280035 1 N pz + + Vector 7 Occ=0.000000D+00 E= 6.241188D-01 + MO Center= 1.1D-15, -2.2D-15, 4.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.897835 1 N pz 6 0.861251 1 N pz + 8 0.424397 1 N py 5 -0.407105 1 N py + 7 -0.216566 1 N px 4 0.207742 1 N px + + Vector 8 Occ=0.000000D+00 E= 6.241188D-01 + MO Center= 2.5D-15, 1.0D-14, 4.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.915104 1 N py 5 0.877816 1 N py + 9 -0.376551 1 N pz 6 0.361208 1 N pz + 7 -0.232200 1 N px 4 0.222738 1 N px + + Vector 9 Occ=0.000000D+00 E= 7.176245D-01 + MO Center= -8.0D-15, -8.0D-15, -7.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.956281 1 N s 2 -1.313885 1 N s + 10 -0.316358 1 N dxx 13 -0.316358 1 N dyy + 15 -0.316358 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.687927D+00 + MO Center= 2.7D-17, -2.8D-16, -2.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.888318 1 N dxx 14 -0.590240 1 N dyz + 12 -0.499974 1 N dxz 15 -0.470820 1 N dzz + 13 -0.417498 1 N dyy 11 0.177407 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.687927D+00 + MO Center= -1.7D-16, 3.7D-19, -5.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.225218 1 N dxz 14 0.702884 1 N dyz + 13 -0.555276 1 N dyy 10 0.388306 1 N dxx + 11 0.175531 1 N dxy 15 0.166970 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.687927D+00 + MO Center= 3.6D-18, 8.3D-17, 1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.772167 1 N dzz 13 -0.699522 1 N dyy + 12 -0.666191 1 N dxz 11 -0.606830 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.687927D+00 + MO Center= -7.7D-17, 7.0D-17, -1.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.445579 1 N dyz 12 -0.872349 1 N dxz + 11 0.226430 1 N dxy 15 -0.170458 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.687927D+00 + MO Center= 7.0D-17, 1.9D-16, -2.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.586885 1 N dxy 15 0.353768 1 N dzz + 14 -0.248251 1 N dyz 12 -0.209911 1 N dxz + 10 -0.189642 1 N dxx 13 -0.164126 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.842698D+00 + MO Center= 1.7D-16, 1.8D-16, 1.8D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.643437 1 N s 10 -1.266364 1 N dxx + 13 -1.266364 1 N dyy 15 -1.266364 1 N dzz + 2 1.200479 1 N s 1 -0.433222 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 4 6 8 7 9 12 + overlap 1.000 0.999 0.745 0.594 0.783 0.636 0.747 0.868 0.999 0.781 + + + alpha 11 12 13 14 15 + beta 13 10 11 12 15 + overlap 0.649 0.638 0.701 0.489 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7519 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 2.68E-4 2.71E-4 2.75E-4 4.58E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 9.10E-2 9.35E-2 9.60E-2 9.80E-2 9.80E-2 9.80E-2 1.63E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 2.40E-2 2.75E-2 3.00E-2 2.60E-2 2.68E-2 2.81E-2 4.68E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.70E-2 1.75E-2 1.80E-2 1.75E-2 1.78E-2 1.86E-2 3.10E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 4.00E-3 6.25E-3 8.00E-3 7.13E-3 7.37E-3 7.64E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 36 51 60 8.00E-3 1.30E-2 1.60E-2 1.18E-2 1.22E-2 1.27E-2 2.11E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.17E-4 6.19E-4 6.21E-4 4.78E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.29E-5 4.50E-5 4.72E-5 7.87E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 1.08E-3 1.09E-3 1.09E-3 9.08E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.75E-3 5.00E-3 3.81E-3 3.82E-3 3.82E-3 6.36E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 9.20E-2 9.42E-2 9.70E-2 9.87E-2 9.87E-2 9.87E-2 1.64E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.75E-3 2.00E-3 2.26E-3 2.33E-3 2.36E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 2.50E-3 5.00E-3 4.94E-3 4.96E-3 4.96E-3 4.96E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F T T F 0.000000 1.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + LC-wPBE(h)Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 3.7 + Time prior to 1st pass: 3.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.3233999519 -5.43D+01 2.47D-02 1.13D-01 3.8 + 3.05D-03 1.12D-02 + d= 0,ls=0.0,diis 2 -54.3589523823 -3.56D-02 5.28D-03 9.97D-03 3.8 + 6.03D-03 1.28D-02 + d= 0,ls=0.0,diis 3 -54.3641929732 -5.24D-03 1.25D-03 2.03D-04 3.8 + 1.64D-03 2.58D-04 + d= 0,ls=0.0,diis 4 -54.3644405562 -2.48D-04 1.77D-04 1.50D-06 3.8 + 5.06D-04 2.23D-05 + d= 0,ls=0.0,diis 5 -54.3644511498 -1.06D-05 2.14D-05 5.13D-08 3.8 + 9.48D-06 6.65D-09 + d= 0,ls=0.0,diis 6 -54.3644511721 -2.22D-08 5.53D-07 3.51D-11 3.8 + 1.34D-07 2.32D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.364451172053 + One electron energy = -73.854431432546 + Coulomb energy = 26.016973252102 + Exchange-Corr. energy = -6.526992991608 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999403317 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.426094D+01 + MO Center= 3.2D-18, 1.1D-18, 1.9D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999012 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.703441D-01 + MO Center= 1.8D-17, -8.5D-17, -8.3D-17, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.589867 1 N s 3 0.504815 1 N s + 1 -0.254094 1 N s + + Vector 3 Occ=1.000000D+00 E=-4.286813D-01 + MO Center= 6.6D-18, -3.4D-17, 6.4D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.674168 1 N px 6 0.364287 1 N pz + 7 0.299883 1 N px 9 0.162042 1 N pz + 5 0.150872 1 N py + + Vector 4 Occ=1.000000D+00 E=-4.286813D-01 + MO Center= -4.1D-17, 6.0D-17, -2.2D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.757550 1 N py 8 0.336973 1 N py + 6 -0.174411 1 N pz + + Vector 5 Occ=1.000000D+00 E=-4.286813D-01 + MO Center= 9.9D-18, 9.7D-18, 6.0D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.668465 1 N pz 4 -0.387039 1 N px + 9 0.297346 1 N pz 7 -0.172162 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.226792D-01 + MO Center= 1.7D-15, -3.6D-16, -1.6D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.070611 1 N px 4 -0.825384 1 N px + 8 -0.222316 1 N py 5 0.171394 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.226792D-01 + MO Center= 1.0D-16, 1.3D-16, 5.3D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.042481 1 N pz 6 -0.803697 1 N pz + 8 0.304566 1 N py 5 -0.234804 1 N py + 7 0.163281 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.226792D-01 + MO Center= -5.2D-17, -2.1D-16, 7.6D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.031505 1 N py 5 -0.795235 1 N py + 9 -0.329949 1 N pz 6 0.254373 1 N pz + 7 0.182534 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.234919D-01 + MO Center= -1.9D-15, 2.9D-16, -3.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.982164 1 N s 2 -1.286859 1 N s + 10 -0.312690 1 N dxx 13 -0.312690 1 N dyy + 15 -0.312690 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.541613D+00 + MO Center= 3.6D-17, -7.0D-17, -4.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.265733 1 N dxy 14 0.902410 1 N dyz + 12 -0.763921 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.541613D+00 + MO Center= -8.8D-17, 7.9D-17, 1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.294192 1 N dxz 11 1.074851 1 N dxy + 14 -0.412023 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.541613D+00 + MO Center= 5.4D-17, 1.2D-17, 2.6D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.419821 1 N dyz 12 0.861099 1 N dxz + 11 -0.492560 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.541613D+00 + MO Center= -6.8D-17, -2.1D-17, -2.7D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.978267 1 N dzz 13 -0.668705 1 N dyy + 10 -0.309562 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.541613D+00 + MO Center= 4.4D-16, 1.2D-17, 6.6D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.950879 1 N dxx 13 -0.743528 1 N dyy + 15 -0.207351 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.842805D+00 + MO Center= 8.4D-18, -2.0D-17, -8.4D-18, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.652463 1 N s 10 -1.267508 1 N dxx + 13 -1.267508 1 N dyy 15 -1.267508 1 N dzz + 2 1.198124 1 N s 1 -0.434369 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.419919D+01 + MO Center= 2.2D-18, 8.3D-18, 3.3D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000608 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.475541D-01 + MO Center= -2.7D-17, -3.8D-18, -5.0D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.588734 1 N s 2 0.521207 1 N s + 1 -0.246758 1 N s + + Vector 3 Occ=0.000000D+00 E= 3.812142D-02 + MO Center= -2.4D-16, -7.4D-17, -6.9D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.632863 1 N py 8 0.513858 1 N py + + Vector 4 Occ=0.000000D+00 E= 3.812142D-02 + MO Center= -1.1D-17, 8.8D-18, -7.4D-18, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.524342 1 N px 7 0.425744 1 N px + 6 -0.357279 1 N pz 9 -0.290096 1 N pz + + Vector 5 Occ=0.000000D+00 E= 3.812142D-02 + MO Center= -3.4D-17, -9.1D-18, -3.9D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.522742 1 N pz 9 0.424445 1 N pz + 4 0.360978 1 N px 7 0.293099 1 N px + + Vector 6 Occ=0.000000D+00 E= 6.327807D-01 + MO Center= -4.5D-17, -1.3D-17, 1.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.908813 1 N px 4 0.847464 1 N px + 8 -0.368822 1 N py 5 0.343925 1 N py + 9 0.312224 1 N pz 6 -0.291147 1 N pz + + Vector 7 Occ=0.000000D+00 E= 6.327807D-01 + MO Center= 7.3D-16, 8.4D-18, 2.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.974355 1 N pz 6 0.908582 1 N pz + 7 -0.331708 1 N px 4 0.309316 1 N px + + Vector 8 Occ=0.000000D+00 E= 6.327807D-01 + MO Center= 3.0D-16, -8.0D-16, -9.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.960921 1 N py 5 0.896054 1 N py + 7 0.351402 1 N px 4 -0.327680 1 N px + + Vector 9 Occ=0.000000D+00 E= 7.240695D-01 + MO Center= -8.7D-16, 9.0D-16, -2.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.000769 1 N s 2 -1.279885 1 N s + 10 -0.346990 1 N dxx 13 -0.346990 1 N dyy + 15 -0.346990 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.724040D+00 + MO Center= -1.4D-16, 1.4D-16, 9.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.365825 1 N dxy 12 1.056621 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.724040D+00 + MO Center= 2.1D-16, -1.8D-16, 2.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.303767 1 N dxz 11 -0.945938 1 N dxy + 14 -0.636705 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.724040D+00 + MO Center= -1.6D-17, 1.6D-17, 8.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.605158 1 N dyz 11 -0.489617 1 N dxy + 12 0.428653 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.724040D+00 + MO Center= 3.0D-18, -3.4D-16, 5.4D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.929901 1 N dyy 10 -0.783484 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.724040D+00 + MO Center= 9.5D-17, 3.7D-17, 1.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.989223 1 N dzz 10 -0.621412 1 N dxx + 13 -0.367811 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 3.012949D+00 + MO Center= -2.9D-17, 1.1D-17, -1.7D-17, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.601477 1 N s 10 -1.258509 1 N dxx + 13 -1.258509 1 N dyy 15 -1.258509 1 N dzz + 2 1.236818 1 N s 1 -0.435051 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 8 9 11 + overlap 1.000 0.999 0.875 0.972 0.890 0.806 0.936 0.777 0.999 0.923 + + + alpha 11 12 13 14 15 + beta 10 12 14 13 15 + overlap 0.927 0.963 0.937 0.937 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7523 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.63E-4 2.65E-4 2.66E-4 4.43E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 9.60E-2 9.70E-2 9.80E-2 9.56E-2 9.56E-2 9.56E-2 1.59E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 1.00E-2 1.17E-2 1.30E-2 1.15E-2 1.19E-2 1.24E-2 2.06E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.40E-2 1.47E-2 1.50E-2 1.46E-2 1.49E-2 1.54E-2 2.57E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 6.00E-3 7.75E-3 9.00E-3 7.09E-3 7.42E-3 7.69E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 36 51 60 2.70E-2 2.92E-2 3.10E-2 2.84E-2 2.91E-2 3.02E-2 5.03E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 6.25E-4 6.27E-4 6.29E-4 4.84E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.17E-5 4.35E-5 4.77E-5 7.95E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.08E-3 1.08E-3 1.08E-3 8.99E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.00E-3 2.00E-3 3.79E-3 3.79E-3 3.79E-3 6.32E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 9.60E-2 9.70E-2 9.80E-2 9.63E-2 9.63E-2 9.63E-2 1.61E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.00E-3 1.00E-3 2.26E-3 2.33E-3 2.36E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 4.50E-3 5.00E-3 4.72E-3 4.74E-3 4.74E-3 4.74E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F T T F 0.000000 1.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + General Information ------------------- SCF calculation type: DFT @@ -46513,12 +18041,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + VS98 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -46530,7 +18057,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -46545,7 +18072,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -46554,17 +18081,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -54.29651041 - + Non-variational initial energy ------------------------------ @@ -46573,262 +18095,20186 @@ set dft:direct F 2-e energy = 19.991720 HOMO = -0.205286 LUMO = -0.205286 + + Time after variat. SCF: 3.9 + Time prior to 1st pass: 3.9 - Time after variat. SCF: 93.4 - Time prior to 1st pass: 93.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 + Heap Space remaining (MW): 13.07 13069819 Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.2335734765 -5.42D+01 3.32D-02 1.16D-01 93.5 - 2.68D-03 1.37D-02 - d= 0,ls=0.0,diis 2 -54.2545507338 -2.10D-02 1.37D-02 4.45D-02 93.6 - 7.15D-03 2.10D-02 - d= 0,ls=0.0,diis 3 -54.2732214978 -1.87D-02 1.21D-03 3.44D-04 93.8 - 9.92D-05 3.67D-05 - d= 0,ls=0.0,diis 4 -54.2733408954 -1.19D-04 1.81D-05 3.94D-07 93.9 - 9.50D-05 1.79D-06 - d= 0,ls=0.0,diis 5 -54.2733414549 -5.60D-07 5.14D-07 6.62D-11 94.0 - 5.02D-07 1.27D-10 + d= 0,ls=0.0,diis 1 -54.3329925362 -5.43D+01 3.38D-02 1.42D-01 3.9 + 1.72D-03 1.11D-02 + d= 0,ls=0.0,diis 2 -54.3699588550 -3.70D-02 1.15D-02 3.06D-02 3.9 + 8.42D-03 2.46D-02 + d= 0,ls=0.0,diis 3 -54.3843431919 -1.44D-02 2.07D-03 7.47D-04 3.9 + 7.51D-04 2.11D-04 + d= 0,ls=0.0,diis 4 -54.3846917811 -3.49D-04 4.40D-05 2.32D-06 3.9 + 4.42D-04 3.59D-05 + d= 0,ls=0.0,diis 5 -54.3847021899 -1.04D-05 2.55D-06 1.51D-09 4.0 + 4.22D-06 1.48D-09 + d= 0,ls=0.0,diis 6 -54.3847021908 -9.38D-10 5.49D-07 6.13D-11 4.0 + 7.47D-08 2.98D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -54.273341454929 - One electron energy = -73.858762099804 - Coulomb energy = 26.019617778733 - Exchange-Corr. energy = -6.434197133858 + Total DFT energy = -54.384702190819 + One electron energy = -73.926928521425 + Coulomb energy = 26.105758337297 + Exchange-Corr. energy = -6.563532006691 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 6.999999394440 - - Total iterative time = 0.7s + Numeric. integr. density = 6.999999465996 + Total iterative time = 0.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.404418D+01 - MO Center= 1.3D-17, -2.0D-18, -8.9D-18, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.417846D+01 + MO Center= -3.7D-18, 5.1D-18, -3.9D-18, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.998331 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.189749D-01 - MO Center= -1.5D-15, -1.5D-15, -1.4D-15, r^2= 5.8D-01 + 1 0.997403 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.341311D-01 + MO Center= -8.0D-17, -4.6D-17, -1.2D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.592611 1 N s 3 0.487732 1 N s - 1 -0.253489 1 N s - - Vector 3 Occ=1.000000D+00 E=-2.978487D-01 - MO Center= -4.4D-16, 1.5D-15, 7.7D-17, r^2= 7.4D-01 + 2 0.597897 1 N s 3 0.481254 1 N s + 1 -0.255395 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.001478D-01 + MO Center= -1.3D-16, 1.3D-16, 4.8D-18, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.762049 1 N py 8 0.342016 1 N py - - Vector 4 Occ=1.000000D+00 E=-2.978487D-01 - MO Center= 9.2D-16, -3.6D-17, -6.5D-16, r^2= 7.4D-01 + 6 0.573540 1 N pz 4 -0.460973 1 N px + 5 0.301235 1 N py 9 0.237271 1 N pz + 7 -0.190703 1 N px + + Vector 4 Occ=1.000000D+00 E=-3.001478D-01 + MO Center= 2.1D-16, 4.2D-17, 1.6D-16, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.725078 1 N px 7 0.325423 1 N px - 6 -0.251947 1 N pz - - Vector 5 Occ=1.000000D+00 E=-2.978487D-01 - MO Center= 5.2D-16, -4.9D-16, 1.6D-15, r^2= 7.4D-01 + 4 0.641296 1 N px 6 0.351592 1 N pz + 5 0.311944 1 N py 7 0.265302 1 N px + + Vector 5 Occ=1.000000D+00 E=-3.001478D-01 + MO Center= 7.7D-18, -5.7D-17, -2.4D-17, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.725440 1 N pz 9 0.325586 1 N pz - 4 0.269112 1 N px - - Vector 6 Occ=0.000000D+00 E= 3.884994D-01 - MO Center= 2.1D-16, -2.1D-15, 9.9D-16, r^2= 2.1D+00 + 5 0.666434 1 N py 6 -0.423819 1 N pz + 8 0.275702 1 N py 9 -0.175332 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.417244D-01 + MO Center= -1.1D-15, -1.5D-16, 8.7D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.995616 1 N py 5 -0.769574 1 N py - 9 -0.455195 1 N pz 6 0.351849 1 N pz - - Vector 7 Occ=0.000000D+00 E= 3.884994D-01 - MO Center= -4.8D-15, -6.6D-15, -1.4D-14, r^2= 2.1D+00 + 7 0.840156 1 N px 9 -0.707929 1 N pz + 4 -0.634323 1 N px 6 0.534491 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.417244D-01 + MO Center= -6.1D-16, -1.4D-15, -9.3D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.941922 1 N pz 6 -0.728071 1 N pz - 8 0.456571 1 N py 5 -0.352912 1 N py - 7 0.329997 1 N px 4 -0.255075 1 N px - - Vector 8 Occ=0.000000D+00 E= 3.884994D-01 - MO Center= -2.2D-15, 1.9D-16, 7.2D-16, r^2= 2.1D+00 + 8 0.869472 1 N py 5 -0.656457 1 N py + 9 0.571115 1 N pz 6 -0.431195 1 N pz + 7 0.369498 1 N px 4 -0.278974 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.417244D-01 + MO Center= 8.2D-17, -1.2D-16, 1.2D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.043818 1 N px 4 -0.806832 1 N px - 9 -0.331893 1 N pz 6 0.256541 1 N pz - - Vector 9 Occ=0.000000D+00 E= 4.812339D-01 - MO Center= 6.7D-15, 8.4D-15, 1.2D-14, r^2= 1.8D+00 + 8 -0.671598 1 N py 9 0.625577 1 N pz + 7 0.613426 1 N px 5 0.507061 1 N py + 6 -0.472315 1 N pz 4 -0.463141 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.384120D-01 + MO Center= 1.2D-15, 1.6D-15, -1.5D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.974979 1 N s 2 -1.290733 1 N s - 10 -0.305085 1 N dxx 13 -0.305085 1 N dyy - 15 -0.305085 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.368257D+00 - MO Center= -5.5D-18, 1.7D-16, 7.6D-18, r^2= 7.0D-01 + 3 1.952687 1 N s 2 -1.305482 1 N s + 10 -0.286850 1 N dxx 13 -0.286850 1 N dyy + 15 -0.286850 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.411076D+00 + MO Center= 1.2D-16, -4.6D-17, -1.1D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.450759 1 N dyz 12 0.676557 1 N dxz - 11 -0.648715 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.368257D+00 - MO Center= 5.8D-17, -4.7D-17, 1.4D-16, r^2= 7.0D-01 + 14 1.089165 1 N dyz 11 -0.700359 1 N dxy + 15 0.588246 1 N dzz 12 -0.494854 1 N dxz + 13 -0.394419 1 N dyy 10 -0.193827 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.411076D+00 + MO Center= -5.3D-17, 3.8D-17, -1.2D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.269403 1 N dxz 14 -0.915982 1 N dyz - 11 -0.730042 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.368257D+00 - MO Center= -8.1D-17, 1.0D-16, 2.9D-17, r^2= 7.0D-01 + 13 0.851157 1 N dyy 14 0.722484 1 N dyz + 15 -0.539034 1 N dzz 12 -0.426930 1 N dxz + 10 -0.312123 1 N dxx 11 -0.266185 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.411076D+00 + MO Center= -3.4D-17, 1.4D-16, -1.9D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.427147 1 N dxy 12 0.958408 1 N dxz - 14 0.197317 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.368257D+00 - MO Center= 2.6D-16, 5.2D-17, 1.0D-16, r^2= 7.0D-01 + 10 0.897601 1 N dxx 15 -0.598970 1 N dzz + 11 -0.591965 1 N dxy 14 0.376893 1 N dyz + 13 -0.298631 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.411076D+00 + MO Center= 2.7D-16, -2.2D-17, 3.9D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.934323 1 N dxx 15 -0.766639 1 N dzz - 13 -0.167684 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.368257D+00 - MO Center= 8.3D-17, 2.7D-16, 2.0D-16, r^2= 7.0D-01 + 12 1.312321 1 N dxz 11 -1.044855 1 N dxy + 10 -0.233765 1 N dxx 13 0.167827 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.411076D+00 + MO Center= -3.3D-16, 6.8D-18, -7.2D-18, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.982658 1 N dyy 15 -0.638286 1 N dzz - 10 -0.344372 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 2.680430D+00 - MO Center= -2.9D-17, -1.3D-17, 1.7D-18, r^2= 9.5D-01 + 14 1.066731 1 N dyz 11 0.998247 1 N dxy + 12 0.922172 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.769924D+00 + MO Center= -4.1D-17, -2.1D-18, -6.9D-18, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.666143 1 N s 10 -1.269355 1 N dxx - 13 -1.269355 1 N dyy 15 -1.269355 1 N dzz - 2 1.192576 1 N s 1 -0.436102 1 N s - - + 3 1.694069 1 N s 10 -1.273599 1 N dxx + 13 -1.273599 1 N dyy 15 -1.273599 1 N dzz + 2 1.173705 1 N s 1 -0.436345 1 N s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.398411D+01 - MO Center= 1.9D-18, -5.3D-18, -1.1D-17, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.411194D+01 + MO Center= -4.1D-20, 1.3D-17, -7.2D-19, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.999897 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.481804D-01 - MO Center= -8.0D-16, -8.3D-16, -7.1D-16, r^2= 6.3D-01 + 1 1.000195 1 N s + + Vector 2 Occ=1.000000D+00 E=-4.749336D-01 + MO Center= 5.3D-16, 6.1D-16, 7.6D-16, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.559293 1 N s 2 0.531922 1 N s - 1 -0.246716 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.374509D-01 - MO Center= -1.1D-16, -1.1D-16, -1.3D-16, r^2= 9.1D-01 + 3 0.606135 1 N s 2 0.477357 1 N s + 1 -0.240958 1 N s + + Vector 3 Occ=0.000000D+00 E=-4.873074D-02 + MO Center= 3.4D-16, 1.2D-16, -3.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.504525 1 N px 5 -0.481573 1 N py - 7 0.324725 1 N px 8 -0.309953 1 N py - - Vector 4 Occ=0.000000D+00 E=-1.374509D-01 - MO Center= 6.4D-16, 7.0D-16, -1.3D-16, r^2= 9.1D-01 + 6 0.542401 1 N pz 9 0.456528 1 N pz + 4 -0.306237 1 N px 7 -0.257754 1 N px + + Vector 4 Occ=0.000000D+00 E=-4.873074D-02 + MO Center= -8.7D-16, -5.9D-16, -3.7D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.505110 1 N py 4 0.480865 1 N px - 8 0.325101 1 N py 7 0.309497 1 N px - - Vector 5 Occ=0.000000D+00 E=-1.374509D-01 - MO Center= -1.4D-16, -1.0D-16, 5.1D-16, r^2= 9.1D-01 + 4 0.483984 1 N px 7 0.407360 1 N px + 5 0.325224 1 N py 8 0.273735 1 N py + 6 0.230390 1 N pz 9 0.193915 1 N pz + + Vector 5 Occ=0.000000D+00 E=-4.873074D-02 + MO Center= 1.3D-16, 5.2D-17, 1.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.696973 1 N pz 9 0.448589 1 N pz - - Vector 6 Occ=0.000000D+00 E= 4.924714D-01 - MO Center= -1.2D-15, -3.2D-16, -1.5D-16, r^2= 2.0D+00 + 5 0.531233 1 N py 8 0.447129 1 N py + 4 -0.255086 1 N px 6 -0.214039 1 N pz + 7 -0.214701 1 N px 9 -0.180152 1 N pz + + Vector 6 Occ=0.000000D+00 E= 6.108113D-01 + MO Center= 4.1D-15, 2.2D-15, 2.1D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.017274 1 N px 4 -0.878888 1 N px - 8 0.272745 1 N py 5 -0.235642 1 N py - - Vector 7 Occ=0.000000D+00 E= 4.924714D-01 - MO Center= -1.1D-16, 4.4D-16, 6.4D-17, r^2= 2.0D+00 + 7 -0.820262 1 N px 4 0.774128 1 N px + 8 -0.438423 1 N py 9 -0.428204 1 N pz + 5 0.413764 1 N py 6 0.404120 1 N pz + + Vector 7 Occ=0.000000D+00 E= 6.108113D-01 + MO Center= -1.7D-16, 1.9D-16, 1.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.014084 1 N py 5 -0.876133 1 N py - 7 -0.286802 1 N px 4 0.247787 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.924714D-01 - MO Center= -3.9D-17, -2.5D-17, 2.9D-16, r^2= 2.0D+00 + 8 0.642305 1 N py 7 -0.610865 1 N px + 5 -0.606179 1 N py 4 0.576508 1 N px + 9 0.512533 1 N pz 6 -0.483707 1 N pz + + Vector 8 Occ=0.000000D+00 E= 6.108113D-01 + MO Center= -4.9D-17, -5.9D-16, 6.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.046300 1 N pz 6 -0.903966 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.787045D-01 - MO Center= 1.5D-15, 4.2D-17, -1.3D-17, r^2= 1.8D+00 + 9 -0.776114 1 N pz 6 0.732463 1 N pz + 8 0.666057 1 N py 5 -0.628596 1 N py + + Vector 9 Occ=0.000000D+00 E= 6.886587D-01 + MO Center= -3.7D-15, -1.6D-15, -2.9D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.988243 1 N s 2 -1.288370 1 N s - 10 -0.331970 1 N dxx 13 -0.331970 1 N dyy - 15 -0.331970 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.519954D+00 - MO Center= 2.1D-16, 4.2D-17, 2.0D-16, r^2= 7.0D-01 + 3 1.988138 1 N s 2 -1.290398 1 N s + 10 -0.346508 1 N dxx 13 -0.346508 1 N dyy + 15 -0.346508 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.650829D+00 + MO Center= 6.2D-18, 6.5D-18, 1.4D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.698490 1 N dxz 14 0.246799 1 N dyz - 11 0.184757 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.519954D+00 - MO Center= -4.5D-18, 3.7D-17, 1.3D-16, r^2= 7.0D-01 + 14 1.290208 1 N dyz 12 0.943118 1 N dxz + 11 -0.615254 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.650829D+00 + MO Center= -7.5D-18, -3.5D-16, -1.1D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.824051 1 N dyy 15 -0.808521 1 N dzz - 11 0.498232 1 N dxy 14 -0.266875 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.519954D+00 - MO Center= 4.3D-17, 9.7D-18, 1.0D-16, r^2= 7.0D-01 + 11 1.483926 1 N dxy 14 0.669090 1 N dyz + 10 -0.322454 1 N dxx 12 0.195773 1 N dxz + 13 0.163718 1 N dyy 15 0.158736 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.650829D+00 + MO Center= -1.0D-17, -7.2D-17, 1.2D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.233680 1 N dxy 14 1.147944 1 N dyz - 12 -0.313763 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.519954D+00 - MO Center= -2.1D-16, 7.8D-17, 2.3D-16, r^2= 7.0D-01 + 12 0.952380 1 N dxz 13 0.754973 1 N dyy + 14 -0.542380 1 N dyz 15 -0.525489 1 N dzz + 10 -0.229484 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.650829D+00 + MO Center= -9.8D-19, -1.8D-17, -6.8D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.233751 1 N dyz 11 -1.089565 1 N dxy - 13 0.287706 1 N dyy 15 -0.246483 1 N dzz - - Vector 14 Occ=0.000000D+00 E= 1.519954D+00 - MO Center= -1.2D-16, 1.3D-16, -1.9D-16, r^2= 7.0D-01 + 15 0.835226 1 N dzz 10 -0.659623 1 N dxx + 12 0.612205 1 N dxz 14 -0.454619 1 N dyz + 11 -0.302395 1 N dxy 13 -0.175603 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.650829D+00 + MO Center= -8.2D-17, -3.8D-16, -3.0D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.993426 1 N dxx 15 -0.512087 1 N dzz - 13 -0.481340 1 N dyy 14 0.167183 1 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.835029D+00 - MO Center= -1.2D-17, -8.6D-18, -2.0D-17, r^2= 9.2D-01 + 12 0.889032 1 N dxz 10 0.623656 1 N dxx + 14 -0.621954 1 N dyz 13 -0.598706 1 N dyy + 11 0.571628 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 3.051788D+00 + MO Center= 5.3D-17, 3.8D-17, 6.0D-17, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.627425 1 N s 10 -1.262593 1 N dxx - 13 -1.262593 1 N dyy 15 -1.262593 1 N dzz - 2 1.223371 1 N s 1 -0.436411 1 N s + 3 1.610681 1 N s 10 -1.258673 1 N dxx + 13 -1.258673 1 N dyy 15 -1.258673 1 N dzz + 2 1.243575 1 N s 1 -0.438541 1 N s + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 6 8 9 12 + overlap 1.000 0.997 0.934 0.972 0.923 0.701 0.808 0.785 0.996 0.721 + + + alpha 11 12 13 14 15 + beta 14 13 12 11 15 + overlap 0.788 0.687 0.546 0.770 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7563 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.65E-4 2.66E-4 2.67E-4 4.45E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 6 6 6 7.60E-2 7.80E-2 8.00E-2 8.04E-2 8.04E-2 8.04E-2 1.34E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 2.50E-2 2.77E-2 3.10E-2 2.61E-2 2.69E-2 2.81E-2 4.69E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.50E-2 1.65E-2 2.00E-2 1.76E-2 1.82E-2 1.87E-2 3.12E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 4.00E-3 5.50E-3 6.00E-3 7.08E-3 7.32E-3 7.59E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 36 51 60 4.00E-3 5.00E-3 6.00E-3 4.39E-3 4.53E-3 4.76E-3 7.94E-5 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.11E-4 6.13E-4 6.17E-4 4.75E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.22E-5 4.39E-5 4.60E-5 7.67E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.08E-3 1.08E-3 1.08E-3 9.03E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 3.80E-3 3.81E-3 3.81E-3 6.35E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 7.60E-2 7.80E-2 8.00E-2 8.11E-2 8.11E-2 8.11E-2 1.35E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.75E-3 3.00E-3 2.26E-3 2.32E-3 2.35E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.25E-3 5.00E-3 5.03E-3 5.05E-3 5.05E-3 5.05E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 T F F F F 1.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN I Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 4.0 + Time prior to 1st pass: 4.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.7580198182 -5.48D+01 2.32D-02 1.23D-01 4.0 + 2.57D-03 6.16D-03 + d= 0,ls=0.0,diis 2 -54.8078943973 -4.99D-02 1.44D-03 2.39D-03 4.0 + 4.98D-03 9.14D-03 + d= 0,ls=0.0,diis 3 -54.8106265788 -2.73D-03 1.67D-03 2.82D-04 4.0 + 2.84D-03 8.66D-04 + d= 0,ls=0.0,diis 4 -54.8111634157 -5.37D-04 1.91D-04 6.40D-06 4.0 + 2.80D-04 4.73D-06 + d= 0,ls=0.0,diis 5 -54.8111681190 -4.70D-06 1.80D-05 6.61D-08 4.0 + 4.70D-06 4.46D-09 + d= 0,ls=0.0,diis 6 -54.8111681420 -2.31D-08 1.48D-06 3.19D-10 4.0 + 5.48D-07 4.47D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.811168142044 + One electron energy = -74.046755957608 + Coulomb energy = 26.257560579484 + Exchange-Corr. energy = -7.021972763920 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999463896 + + Total iterative time = 0.0s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.573286D+01 + MO Center= -2.7D-18, 3.4D-18, -7.1D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001497 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.193744D+00 + MO Center= -1.1D-16, -1.1D-16, 7.6D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.615843 1 N s 3 0.450606 1 N s + 1 -0.251487 1 N s + + Vector 3 Occ=1.000000D+00 E=-6.035468D-01 + MO Center= 1.0D-16, -2.0D-18, 7.2D-18, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.769409 1 N pz 9 0.318644 1 N pz + 5 -0.157663 1 N py + + Vector 4 Occ=1.000000D+00 E=-6.035468D-01 + MO Center= -8.7D-17, 1.8D-16, 3.1D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.774458 1 N py 8 0.320736 1 N py + 6 0.168407 1 N pz + + Vector 5 Occ=1.000000D+00 E=-6.035468D-01 + MO Center= 1.1D-16, -6.1D-17, 3.1D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.783027 1 N px 7 0.324284 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.672315D-01 + MO Center= -1.3D-16, -4.5D-17, -3.1D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.053711 1 N px 4 -0.795802 1 N px + 8 0.247694 1 N py 9 -0.216438 1 N pz + 5 -0.187068 1 N py 6 0.163462 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.672315D-01 + MO Center= 3.0D-17, 3.1D-17, -2.3D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.787580 1 N pz 8 -0.701117 1 N py + 6 -0.594810 1 N pz 5 0.529510 1 N py + 7 0.326583 1 N px 4 -0.246648 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.672315D-01 + MO Center= 4.2D-17, -5.1D-16, -4.8D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.815835 1 N py 9 0.742547 1 N pz + 5 -0.616149 1 N py 6 -0.560800 1 N pz + + Vector 9 Occ=0.000000D+00 E= 6.534707D-01 + MO Center= 7.2D-17, 5.9D-16, 5.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.025239 1 N s 2 -1.248961 1 N s + 10 -0.337032 1 N dxx 13 -0.337032 1 N dyy + 15 -0.337032 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.655685D+00 + MO Center= 1.6D-16, 6.7D-17, 1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.848999 1 N dzz 10 0.778812 1 N dxx + 11 0.539020 1 N dxy 14 -0.197028 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.655685D+00 + MO Center= 2.4D-17, -4.7D-18, 1.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.623088 1 N dxz 11 0.479980 1 N dxy + 14 0.211998 1 N dyz 13 0.167641 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.655685D+00 + MO Center= 2.3D-17, -9.5D-17, -4.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.639366 1 N dyz 11 -0.360853 1 N dxy + 15 -0.225467 1 N dzz 13 0.160677 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.655685D+00 + MO Center= -2.3D-16, 3.9D-17, -7.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.530599 1 N dxy 12 -0.527866 1 N dxz + 14 0.374164 1 N dyz 10 -0.249196 1 N dxx + 15 0.238978 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.655685D+00 + MO Center= -4.2D-17, -2.9D-17, -4.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.970077 1 N dyy 10 -0.558728 1 N dxx + 15 -0.411349 1 N dzz 14 -0.297855 1 N dyz + 12 -0.245529 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 3.092062D+00 + MO Center= 2.0D-17, -7.7D-18, -2.9D-18, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.615474 1 N s 10 -1.261188 1 N dxx + 13 -1.261188 1 N dyy 15 -1.261188 1 N dzz + 2 1.224868 1 N s 1 -0.431647 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.564654D+01 + MO Center= 4.8D-18, -4.0D-18, 2.1D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004154 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.177299D-01 + MO Center= 7.8D-17, 6.9D-17, 5.1D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.563512 1 N s 2 0.518981 1 N s + 1 -0.238045 1 N s + + Vector 3 Occ=0.000000D+00 E= 6.015053D-02 + MO Center= -1.1D-16, 2.9D-18, 4.2D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.640341 1 N px 4 0.464508 1 N px + 9 -0.151942 1 N pz + + Vector 4 Occ=0.000000D+00 E= 6.015053D-02 + MO Center= -2.4D-17, 2.9D-17, -7.3D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.648619 1 N pz 6 0.470513 1 N pz + + Vector 5 Occ=0.000000D+00 E= 6.015053D-02 + MO Center= 1.6D-17, -3.1D-17, -3.6D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.655074 1 N py 5 0.475195 1 N py + + Vector 6 Occ=0.000000D+00 E= 7.045201D-01 + MO Center= 1.5D-15, 9.7D-16, -4.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.029272 1 N s 2 -1.257059 1 N s + 10 -0.366738 1 N dxx 13 -0.366738 1 N dyy + 15 -0.366738 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.319765D-01 + MO Center= -1.2D-15, -3.5D-16, 1.0D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.788255 1 N px 7 -0.708098 1 N px + 6 -0.647959 1 N pz 9 0.582069 1 N pz + 5 0.226768 1 N py 8 -0.203708 1 N py + + Vector 8 Occ=0.000000D+00 E= 7.319765D-01 + MO Center= 1.3D-16, -1.8D-16, 6.5D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.885162 1 N py 8 -0.795150 1 N py + 4 -0.482176 1 N px 7 0.433144 1 N px + 6 -0.276795 1 N pz 9 0.248648 1 N pz + + Vector 9 Occ=0.000000D+00 E= 7.319765D-01 + MO Center= -4.1D-16, -4.1D-16, -6.5D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.772110 1 N pz 9 -0.693595 1 N pz + 5 0.507628 1 N py 4 0.488652 1 N px + 8 -0.456007 1 N py 7 -0.438961 1 N px + + Vector 10 Occ=0.000000D+00 E= 1.798179D+00 + MO Center= 5.2D-18, -7.5D-17, 8.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.983633 1 N dyz 12 -0.849664 1 N dxz + 10 0.660209 1 N dxx 13 -0.330101 1 N dyy + 15 -0.330107 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.798179D+00 + MO Center= -8.0D-17, -2.2D-17, 4.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.280706 1 N dxy 12 0.839346 1 N dxz + 15 -0.454882 1 N dzz 10 0.233048 1 N dxx + 13 0.221835 1 N dyy 14 0.185502 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.798179D+00 + MO Center= 6.8D-17, -1.2D-16, -3.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.946142 1 N dxy 15 0.730019 1 N dzz + 14 0.565061 1 N dyz 10 -0.468930 1 N dxx + 12 -0.378868 1 N dxz 13 -0.261089 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.798179D+00 + MO Center= 5.7D-17, 1.9D-16, 4.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.139404 1 N dyz 13 0.680229 1 N dyy + 10 -0.492796 1 N dxx 11 -0.447483 1 N dxy + 15 -0.187434 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.798179D+00 + MO Center= -4.0D-17, 3.6D-17, -8.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.187389 1 N dxz 14 0.616863 1 N dyz + 13 -0.557623 1 N dyy 11 -0.511326 1 N dxy + 15 0.340665 1 N dzz 10 0.216958 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 3.159036D+00 + MO Center= 9.4D-18, -1.1D-18, 1.0D-17, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.574436 1 N s 2 1.260859 1 N s + 10 -1.252898 1 N dxx 13 -1.252898 1 N dyy + 15 -1.252898 1 N dzz 1 -0.432821 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 7 8 9 6 11 + overlap 1.000 0.998 0.877 0.930 0.883 0.843 0.817 0.794 0.998 0.585 + + + alpha 11 12 13 14 15 + beta 11 13 12 14 15 + overlap 0.692 0.749 0.812 0.680 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7544 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.56E-4 2.58E-4 2.60E-4 4.34E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 6 6 6 3.40E-2 3.55E-2 3.70E-2 3.61E-2 3.61E-2 3.61E-2 6.02E-3 0.0 0.0 0.0 +dft:xcrho 42 51 66 4.00E-3 4.75E-3 6.00E-3 4.88E-3 5.38E-3 5.84E-3 8.85E-5 0.0 0.0 0.0 +dft:tabcd 42 51 66 5.00E-3 5.25E-3 6.00E-3 3.79E-3 3.89E-3 4.07E-3 6.17E-5 0.0 0.0 0.0 +dft:ebf 42 51 66 1.00E-3 1.75E-3 2.00E-3 2.29E-3 2.49E-3 2.65E-3 4.02E-5 0.0 0.0 0.0 +dft:excf 42 51 66 4.00E-3 5.00E-3 6.00E-3 4.09E-3 4.40E-3 4.74E-3 7.18E-5 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 6.07E-4 6.10E-4 6.13E-4 4.72E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.66E-5 4.91E-5 8.19E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.06E-3 1.07E-3 1.07E-3 8.91E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.25E-3 3.00E-3 3.76E-3 3.76E-3 3.76E-3 6.26E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 3.40E-2 3.55E-2 3.70E-2 3.68E-2 3.68E-2 3.68E-2 6.13E-3 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.75E-3 2.00E-3 2.25E-3 2.32E-3 2.34E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.50E-3 4.00E-3 4.90E-3 4.92E-3 4.93E-3 4.93E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.20E-2 6.50E-2 6.80E-2 6.96E-2 6.96E-2 6.96E-2 6.96E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.90E-2 7.10E-2 7.50E-2 7.68E-2 7.68E-2 7.68E-2 7.68E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 1.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 4.1 + Time prior to 1st pass: 4.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.8945139868 -5.49D+01 2.34D-02 1.26D-01 4.1 + 2.66D-03 6.37D-03 + d= 0,ls=0.0,diis 2 -54.9454066324 -5.09D-02 1.46D-03 2.44D-03 4.1 + 5.01D-03 9.25D-03 + d= 0,ls=0.0,diis 3 -54.9481765323 -2.77D-03 1.69D-03 2.88D-04 4.1 + 2.86D-03 8.83D-04 + d= 0,ls=0.0,diis 4 -54.9487238102 -5.47D-04 1.96D-04 6.66D-06 4.1 + 2.88D-04 5.02D-06 + d= 0,ls=0.0,diis 5 -54.9487287725 -4.96D-06 1.82D-05 6.80D-08 4.1 + 4.94D-06 4.73D-09 + d= 0,ls=0.0,diis 6 -54.9487287963 -2.38D-08 1.51D-06 3.34D-10 4.1 + 5.77D-07 4.80D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.948728796311 + One electron energy = -74.058464026526 + Coulomb energy = 26.271789823707 + Exchange-Corr. energy = -7.162054593492 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999468369 + + Total iterative time = 0.0s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.575165D+01 + MO Center= -4.5D-18, 3.0D-18, -8.3D-20, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001493 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.213006D+00 + MO Center= 1.3D-17, -1.4D-16, -3.7D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.616491 1 N s 3 0.449518 1 N s + 1 -0.251508 1 N s + + Vector 3 Occ=1.000000D+00 E=-6.226878D-01 + MO Center= -8.4D-17, -2.6D-17, 1.6D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.742630 1 N px 7 0.305882 1 N px + 5 0.271258 1 N py + + Vector 4 Occ=1.000000D+00 E=-6.226878D-01 + MO Center= -9.0D-17, 6.9D-17, -3.6D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.743751 1 N py 8 0.306344 1 N py + 4 -0.278303 1 N px + + Vector 5 Occ=1.000000D+00 E=-6.226878D-01 + MO Center= 6.6D-17, -9.0D-17, 1.4D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.788794 1 N pz 9 0.324897 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.499788D-01 + MO Center= 3.0D-17, -5.4D-17, 1.3D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.858147 1 N py 5 -0.647102 1 N py + 7 -0.589509 1 N px 4 0.444530 1 N px + 9 0.368056 1 N pz 6 -0.277540 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.499788D-01 + MO Center= 1.9D-17, 7.0D-17, -1.4D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.948657 1 N pz 6 -0.715353 1 N pz + 8 -0.534032 1 N py 5 0.402697 1 N py + 7 -0.185102 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.499788D-01 + MO Center= 5.2D-16, 2.9D-16, 2.5D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.915215 1 N px 4 -0.690135 1 N px + 8 0.444742 1 N py 9 0.428938 1 N pz + 5 -0.335366 1 N py 6 -0.323449 1 N pz + + Vector 9 Occ=0.000000D+00 E= 6.358637D-01 + MO Center= -6.4D-16, -3.5D-16, -9.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.024977 1 N s 2 -1.249014 1 N s + 10 -0.336636 1 N dxx 13 -0.336636 1 N dyy + 15 -0.336636 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.636674D+00 + MO Center= -1.7D-16, -1.4D-16, -4.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.624244 1 N dxy 14 0.559756 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.636674D+00 + MO Center= -3.2D-17, -2.5D-17, -4.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.814894 1 N dxx 14 -0.727694 1 N dyz + 15 -0.719538 1 N dzz 12 0.286728 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.636674D+00 + MO Center= 6.2D-17, -6.3D-17, -6.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.144259 1 N dyz 12 -0.891236 1 N dxz + 15 -0.474963 1 N dzz 11 -0.455648 1 N dxy + 10 0.292221 1 N dxx 13 0.182742 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.636674D+00 + MO Center= -7.3D-18, 6.4D-17, -4.2D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.975094 1 N dyy 15 -0.497031 1 N dzz + 10 -0.478063 1 N dxx 14 -0.246034 1 N dyz + 11 0.231515 1 N dxy 12 0.181890 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.636674D+00 + MO Center= 2.5D-17, 1.7D-17, -5.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.445721 1 N dxz 14 0.887285 1 N dyz + 11 -0.306805 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 3.073521D+00 + MO Center= 1.3D-17, -4.8D-18, 3.8D-18, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.616105 1 N s 10 -1.261292 1 N dxx + 13 -1.261292 1 N dyy 15 -1.261292 1 N dzz + 2 1.224487 1 N s 1 -0.431643 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.566480D+01 + MO Center= -1.4D-18, -8.0D-18, -9.9D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004168 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.344937D-01 + MO Center= 3.2D-17, 1.1D-16, 5.0D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.562640 1 N s 2 0.519340 1 N s + 1 -0.238004 1 N s + + Vector 3 Occ=0.000000D+00 E= 4.414782D-02 + MO Center= -8.2D-18, -1.5D-17, -8.3D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.611137 1 N pz 6 0.445641 1 N pz + 8 0.247510 1 N py 5 0.180485 1 N py + + Vector 4 Occ=0.000000D+00 E= 4.414782D-02 + MO Center= 7.5D-17, 6.9D-18, 8.2D-18, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.512550 1 N py 7 -0.398744 1 N px + 5 0.373751 1 N py 4 -0.290764 1 N px + + Vector 5 Occ=0.000000D+00 E= 4.414782D-02 + MO Center= -1.0D-16, 2.7D-17, -6.2D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.525122 1 N px 4 0.382919 1 N px + 8 0.345506 1 N py 5 0.251943 1 N py + 9 -0.219580 1 N pz 6 -0.160118 1 N pz + + Vector 6 Occ=0.000000D+00 E= 6.889180D-01 + MO Center= 8.0D-16, 7.4D-17, -1.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.029090 1 N s 2 -1.257180 1 N s + 10 -0.366427 1 N dxx 13 -0.366427 1 N dyy + 15 -0.366427 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.164783D-01 + MO Center= -7.2D-16, -3.7D-16, 9.1D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.930172 1 N px 7 -0.837019 1 N px + 5 0.458794 1 N py 8 -0.412848 1 N py + + Vector 8 Occ=0.000000D+00 E= 7.164783D-01 + MO Center= -1.9D-16, 5.7D-16, 6.4D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.755234 1 N pz 5 0.682097 1 N py + 9 -0.679600 1 N pz 8 -0.613788 1 N py + 4 -0.235592 1 N px 7 0.211998 1 N px + + Vector 9 Occ=0.000000D+00 E= 7.164783D-01 + MO Center= 1.7D-16, -2.7D-16, 3.1D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.710869 1 N pz 5 -0.644507 1 N py + 9 -0.639678 1 N pz 8 0.579963 1 N py + 4 0.412813 1 N px 7 -0.371471 1 N px + + Vector 10 Occ=0.000000D+00 E= 1.781329D+00 + MO Center= 1.0D-16, -1.8D-16, 6.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.975907 1 N dyy 10 -0.605515 1 N dxx + 15 -0.370392 1 N dzz 11 -0.195442 1 N dxy + 12 0.168125 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.781329D+00 + MO Center= 1.3D-16, 4.5D-17, -3.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.917976 1 N dzz 10 -0.778901 1 N dxx + 14 -0.209453 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.781329D+00 + MO Center= -1.2D-16, -1.3D-16, -5.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.249577 1 N dxy 12 -0.838271 1 N dxz + 14 -0.822740 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.781329D+00 + MO Center= 1.6D-17, -4.6D-17, -2.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.494518 1 N dyz 12 -0.587204 1 N dxz + 11 0.580544 1 N dxy 10 -0.155767 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.781329D+00 + MO Center= 2.8D-16, -5.6D-17, -1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.386951 1 N dxz 11 1.022355 1 N dxy + 14 0.156763 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 3.142647D+00 + MO Center= 6.0D-19, 4.6D-18, -3.6D-18, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.574983 1 N s 2 1.260591 1 N s + 10 -1.252988 1 N dxx 13 -1.252988 1 N dyy + 15 -1.252988 1 N dzz 1 -0.432809 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 8 9 7 6 14 + overlap 1.000 0.998 0.828 0.865 0.814 0.823 0.773 0.822 0.998 0.579 + + + alpha 11 12 13 14 15 + beta 11 13 10 12 15 + overlap 0.798 0.635 0.957 0.765 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7544 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.58E-4 2.61E-4 2.64E-4 4.40E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 6 6 6 3.20E-2 3.37E-2 3.60E-2 3.78E-2 3.78E-2 3.78E-2 6.29E-3 0.0 0.0 0.0 +dft:xcrho 42 51 60 4.00E-3 6.50E-3 8.00E-3 5.22E-3 5.42E-3 5.84E-3 9.73E-5 0.0 0.0 0.0 +dft:tabcd 42 51 60 1.00E-3 2.25E-3 4.00E-3 3.63E-3 4.56E-3 5.48E-3 9.14E-5 0.0 0.0 0.0 +dft:ebf 42 51 60 2.00E-3 3.50E-3 6.00E-3 2.43E-3 2.52E-3 2.64E-3 4.40E-5 0.0 0.0 0.0 +dft:excf 42 51 60 3.00E-3 4.00E-3 5.00E-3 4.15E-3 4.32E-3 4.66E-3 7.76E-5 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 6.12E-4 6.13E-4 6.15E-4 4.73E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.20E-5 4.37E-5 4.70E-5 7.83E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.07E-3 1.07E-3 1.07E-3 8.91E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.50E-3 4.00E-3 3.76E-3 3.76E-3 3.76E-3 6.26E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 3.20E-2 3.37E-2 3.60E-2 3.84E-2 3.84E-2 3.84E-2 6.41E-3 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.25E-3 2.00E-3 2.24E-3 2.31E-3 2.34E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 5.00E-3 4.91E-3 4.92E-3 4.93E-3 4.93E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.90E-2 6.47E-2 6.90E-2 7.13E-2 7.13E-2 7.13E-2 7.13E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.40E-2 7.07E-2 7.60E-2 7.85E-2 7.85E-2 7.86E-2 7.86E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 T F F F F 1.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN II Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 4.1 + Time prior to 1st pass: 4.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.7628371783 -5.48D+01 2.33D-02 1.25D-01 4.2 + 2.47D-03 6.18D-03 + d= 0,ls=0.0,diis 2 -54.8134102985 -5.06D-02 1.45D-03 2.41D-03 4.2 + 5.04D-03 9.29D-03 + d= 0,ls=0.0,diis 3 -54.8161901610 -2.78D-03 1.68D-03 2.87D-04 4.2 + 2.84D-03 8.68D-04 + d= 0,ls=0.0,diis 4 -54.8167280702 -5.38D-04 1.87D-04 6.24D-06 4.2 + 2.72D-04 4.50D-06 + d= 0,ls=0.0,diis 5 -54.8167325556 -4.49D-06 1.76D-05 6.31D-08 4.2 + 4.49D-06 4.14D-09 + d= 0,ls=0.0,diis 6 -54.8167325776 -2.20D-08 1.48D-06 3.27D-10 4.2 + 5.32D-07 4.31D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.816732577641 + One electron energy = -74.051458126718 + Coulomb energy = 26.263433719019 + Exchange-Corr. energy = -7.028708169942 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999466939 + + Total iterative time = 0.0s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.573248D+01 + MO Center= -1.5D-18, -5.8D-19, 6.3D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001470 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.196067D+00 + MO Center= -3.2D-17, 3.2D-17, -2.7D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.616377 1 N s 3 0.449833 1 N s + 1 -0.251549 1 N s + + Vector 3 Occ=1.000000D+00 E=-6.058396D-01 + MO Center= 1.3D-17, -4.0D-17, 2.3D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.694450 1 N py 4 -0.380115 1 N px + 8 0.286553 1 N py 7 -0.156848 1 N px + + Vector 4 Occ=1.000000D+00 E=-6.058396D-01 + MO Center= -2.6D-16, 6.8D-17, 6.3D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.696587 1 N px 5 0.369128 1 N py + 7 0.287435 1 N px 8 0.152315 1 N py + + Vector 5 Occ=1.000000D+00 E=-6.058396D-01 + MO Center= 1.1D-16, -5.9D-17, -1.8D-16, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.784395 1 N pz 9 0.323668 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.658999D-01 + MO Center= 7.7D-16, 2.2D-16, 8.0D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.764158 1 N px 9 0.767422 1 N pz + 4 -0.576523 1 N px 6 -0.578986 1 N pz + 8 0.215016 1 N py 5 -0.162220 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.658999D-01 + MO Center= 5.9D-16, -2.5D-16, -5.3D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.790292 1 N px 9 -0.691155 1 N pz + 4 -0.596239 1 N px 6 0.521445 1 N pz + 8 -0.341834 1 N py 5 0.257898 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.658999D-01 + MO Center= 4.9D-17, 4.6D-16, -2.1D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.027630 1 N py 5 -0.775301 1 N py + 9 -0.390479 1 N pz 6 0.294599 1 N pz + + Vector 9 Occ=0.000000D+00 E= 6.521553D-01 + MO Center= -1.6D-15, -5.3D-16, -4.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.025158 1 N s 2 -1.248911 1 N s + 10 -0.336823 1 N dxx 13 -0.336823 1 N dyy + 15 -0.336823 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.653631D+00 + MO Center= -2.2D-17, 1.8D-16, -1.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.994951 1 N dyz 15 -0.732132 1 N dzz + 13 0.633306 1 N dyy 11 -0.322987 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.653631D+00 + MO Center= -5.8D-17, -6.9D-17, -3.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.355359 1 N dyz 13 -0.591705 1 N dyy + 15 0.423570 1 N dzz 12 0.214809 1 N dxz + 10 0.168136 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.653631D+00 + MO Center= 1.3D-16, 1.0D-16, 1.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.502365 1 N dxz 11 0.806313 1 N dxy + 15 -0.156710 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.653631D+00 + MO Center= -2.2D-16, 4.0D-17, 2.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.963109 1 N dxx 15 -0.508036 1 N dzz + 13 -0.455073 1 N dyy 11 0.313196 1 N dxy + 14 -0.279552 1 N dyz 12 -0.195485 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.653631D+00 + MO Center= -3.4D-17, -3.6D-17, -1.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.464985 1 N dxy 12 -0.804060 1 N dxz + 14 0.308010 1 N dyz 10 -0.185192 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 3.090250D+00 + MO Center= 2.3D-17, -1.0D-17, -4.3D-18, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.615791 1 N s 10 -1.261243 1 N dxx + 13 -1.261243 1 N dyy 15 -1.261243 1 N dzz + 2 1.224649 1 N s 1 -0.431674 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.564397D+01 + MO Center= 4.9D-20, 1.5D-18, 1.6D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004178 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.135096D-01 + MO Center= 3.9D-17, -1.7D-17, 8.2D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.565610 1 N s 2 0.517350 1 N s + 1 -0.237912 1 N s + + Vector 3 Occ=0.000000D+00 E= 6.297160D-02 + MO Center= 1.3D-17, -5.0D-17, -4.3D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.642408 1 N pz 6 0.461575 1 N pz + 8 0.188754 1 N py + + Vector 4 Occ=0.000000D+00 E= 6.297160D-02 + MO Center= -4.4D-17, 8.1D-17, -6.0D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.581705 1 N py 5 0.417959 1 N py + 7 -0.288351 1 N px 4 -0.207182 1 N px + 9 -0.164333 1 N pz + + Vector 5 Occ=0.000000D+00 E= 6.297160D-02 + MO Center= -4.7D-18, -4.7D-17, 2.5D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.604293 1 N px 4 0.434189 1 N px + 8 0.272990 1 N py 5 0.196145 1 N py + + Vector 6 Occ=0.000000D+00 E= 7.067635D-01 + MO Center= 4.6D-16, -6.5D-16, 4.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.029338 1 N s 2 -1.257082 1 N s + 10 -0.367310 1 N dxx 13 -0.367310 1 N dyy + 15 -0.367310 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.350401D-01 + MO Center= -2.0D-16, -7.8D-17, -4.5D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.935129 1 N pz 9 -0.837401 1 N pz + 4 0.442621 1 N px 7 -0.396363 1 N px + 5 0.157932 1 N py + + Vector 8 Occ=0.000000D+00 E= 7.350401D-01 + MO Center= -4.3D-16, 2.6D-16, 1.5D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.827017 1 N px 7 -0.740588 1 N px + 5 -0.569358 1 N py 8 0.509855 1 N py + 6 -0.295291 1 N pz 9 0.264431 1 N pz + + Vector 9 Occ=0.000000D+00 E= 7.350401D-01 + MO Center= 2.4D-16, 4.5D-16, -1.8D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.863836 1 N py 8 -0.773558 1 N py + 4 0.464168 1 N px 7 -0.415659 1 N px + 6 -0.365593 1 N pz 9 0.327386 1 N pz + + Vector 10 Occ=0.000000D+00 E= 1.801825D+00 + MO Center= -2.1D-16, -3.1D-16, 2.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.301327 1 N dyz 11 -1.056612 1 N dxy + 12 0.413551 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.801825D+00 + MO Center= -1.1D-16, 1.6D-17, 2.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.703231 1 N dxx 12 -0.688388 1 N dxz + 14 0.639848 1 N dyz 13 -0.635557 1 N dyy + 11 0.557337 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.801825D+00 + MO Center= -6.2D-17, -1.0D-17, -1.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.108853 1 N dxz 14 -0.694275 1 N dyz + 13 -0.578098 1 N dyy 10 0.487129 1 N dxx + 11 -0.359015 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.801825D+00 + MO Center= 5.2D-17, -7.6D-19, -1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.118895 1 N dxy 12 1.057900 1 N dxz + 14 0.622923 1 N dyz 13 0.248949 1 N dyy + 15 -0.241695 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.801825D+00 + MO Center= -1.2D-17, 7.1D-17, -1.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.960705 1 N dzz 10 -0.517525 1 N dxx + 13 -0.443180 1 N dyy 11 0.438326 1 N dxy + 14 0.164595 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 3.162709D+00 + MO Center= 1.1D-17, -2.1D-18, 4.1D-18, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.573599 1 N s 2 1.261505 1 N s + 10 -1.252730 1 N dxx 13 -1.252730 1 N dyy + 15 -1.252730 1 N dzz 1 -0.432833 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 7 8 9 6 14 + overlap 1.000 0.998 0.934 0.944 0.936 0.892 0.861 0.882 0.997 0.686 + + + alpha 11 12 13 14 15 + beta 10 13 11 12 15 + overlap 0.673 0.882 0.711 0.656 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7546 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.60E-4 2.61E-4 2.63E-4 4.38E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 6 6 6 3.40E-2 3.60E-2 3.90E-2 3.91E-2 3.91E-2 3.91E-2 6.52E-3 0.0 0.0 0.0 +dft:xcrho 48 51 54 4.00E-3 6.25E-3 9.00E-3 4.92E-3 5.37E-3 5.64E-3 1.04E-4 0.0 0.0 0.0 +dft:tabcd 48 51 54 1.00E-3 3.00E-3 6.00E-3 3.84E-3 3.87E-3 3.90E-3 7.22E-5 0.0 0.0 0.0 +dft:ebf 48 51 54 1.00E-3 1.75E-3 2.00E-3 2.30E-3 2.53E-3 2.69E-3 4.99E-5 0.0 0.0 0.0 +dft:excf 48 51 54 3.00E-3 6.75E-3 9.00E-3 6.36E-3 7.11E-3 7.55E-3 1.40E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 6.13E-4 6.15E-4 6.18E-4 4.75E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 2.50E-4 1.00E-3 4.43E-5 4.66E-5 5.13E-5 8.54E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 5.00E-4 1.00E-3 1.06E-3 1.06E-3 1.07E-3 8.89E-5 0.0 0.0 0.0 +dft:diis 6 6 6 9.99E-4 1.50E-3 2.00E-3 3.74E-3 3.74E-3 3.74E-3 6.23E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 3.40E-2 3.72E-2 4.10E-2 3.98E-2 3.98E-2 3.98E-2 6.64E-3 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.50E-3 3.00E-3 2.23E-3 2.30E-3 2.33E-3 2.56E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.75E-3 5.00E-3 4.99E-3 5.01E-3 5.02E-3 5.02E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.30E-2 6.62E-2 7.20E-2 7.27E-2 7.27E-2 7.27E-2 7.27E-2 0.0 0.0 0.0 +dft:total 1 1 1 7.00E-2 7.22E-2 7.80E-2 7.99E-2 7.99E-2 7.99E-2 7.99E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 T F F F F 1.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN III Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 4.2 + Time prior to 1st pass: 4.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.7630401646 -5.48D+01 2.33D-02 1.25D-01 4.2 + 2.46D-03 6.18D-03 + d= 0,ls=0.0,diis 2 -54.8136344237 -5.06D-02 1.45D-03 2.41D-03 4.2 + 5.04D-03 9.29D-03 + d= 0,ls=0.0,diis 3 -54.8164151859 -2.78D-03 1.68D-03 2.87D-04 4.2 + 2.84D-03 8.68D-04 + d= 0,ls=0.0,diis 4 -54.8169527821 -5.38D-04 1.87D-04 6.22D-06 4.3 + 2.72D-04 4.49D-06 + d= 0,ls=0.0,diis 5 -54.8169572545 -4.47D-06 1.75D-05 6.29D-08 4.3 + 4.47D-06 4.12D-09 + d= 0,ls=0.0,diis 6 -54.8169572765 -2.20D-08 1.48D-06 3.27D-10 4.3 + 5.31D-07 4.30D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.816957276522 + One electron energy = -74.051570943670 + Coulomb energy = 26.263575465624 + Exchange-Corr. energy = -7.028961798476 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999467017 + + Total iterative time = 0.0s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.573247D+01 + MO Center= -4.1D-19, 2.8D-18, -1.9D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001470 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.196161D+00 + MO Center= 7.1D-17, -1.5D-16, 1.8D-16, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.616389 1 N s 3 0.449811 1 N s + 1 -0.251551 1 N s + + Vector 3 Occ=1.000000D+00 E=-6.059325D-01 + MO Center= -7.2D-17, -2.4D-17, -8.2D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.634658 1 N py 6 0.372867 1 N pz + 4 0.301940 1 N px 8 0.261857 1 N py + 9 0.153843 1 N pz + + Vector 4 Occ=1.000000D+00 E=-6.059325D-01 + MO Center= 4.4D-17, -8.3D-17, -1.4D-16, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.584127 1 N pz 4 0.532659 1 N px + 9 -0.241008 1 N pz 7 0.219773 1 N px + + Vector 5 Occ=1.000000D+00 E=-6.059325D-01 + MO Center= -1.1D-16, 9.0D-17, -5.5D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.508030 1 N px 5 -0.471317 1 N py + 6 0.390837 1 N pz 7 0.209611 1 N px + 8 -0.194463 1 N py 9 0.161258 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.658387D-01 + MO Center= 7.9D-16, 6.2D-17, -1.5D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.079795 1 N px 4 -0.814635 1 N px + 9 -0.186164 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.658387D-01 + MO Center= 3.8D-17, -2.2D-18, -5.5D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.920268 1 N pz 6 -0.694282 1 N pz + 8 0.604501 1 N py 5 -0.456056 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.658387D-01 + MO Center= 2.3D-17, -1.5D-16, 5.1D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.913889 1 N py 5 -0.689470 1 N py + 9 -0.581008 1 N pz 6 0.438333 1 N pz + 7 -0.215307 1 N px 4 0.162435 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.520899D-01 + MO Center= -8.4D-16, 5.0D-18, 8.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.025155 1 N s 2 -1.248911 1 N s + 10 -0.336817 1 N dxx 13 -0.336817 1 N dyy + 15 -0.336817 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.653540D+00 + MO Center= 2.1D-19, 5.3D-17, 5.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.793539 1 N dyy 15 -0.698741 1 N dzz + 11 -0.683810 1 N dxy 12 -0.444676 1 N dxz + 14 0.284264 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.653540D+00 + MO Center= 6.3D-17, -8.8D-17, -1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.703223 1 N dxx 12 0.694960 1 N dxz + 14 -0.689248 1 N dyz 15 -0.674196 1 N dzz + 11 0.377034 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.653540D+00 + MO Center= -1.7D-16, 1.0D-16, 1.3D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.073939 1 N dyz 10 0.678106 1 N dxx + 13 -0.522047 1 N dyy 12 -0.478243 1 N dxz + 11 -0.323276 1 N dxy 15 -0.156059 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.653540D+00 + MO Center= -6.6D-17, -1.1D-16, 8.8D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.400592 1 N dxy 14 0.869460 1 N dyz + 13 0.303294 1 N dyy 15 -0.168820 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.653540D+00 + MO Center= 7.0D-17, 4.6D-17, -5.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.444070 1 N dxz 14 0.731317 1 N dyz + 11 -0.569284 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 3.090172D+00 + MO Center= 3.0D-17, -3.1D-17, -9.6D-18, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.615801 1 N s 10 -1.261245 1 N dxx + 13 -1.261245 1 N dyy 15 -1.261245 1 N dzz + 2 1.224644 1 N s 1 -0.431675 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.564390D+01 + MO Center= 2.7D-18, 1.4D-17, 1.4D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004179 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.133474D-01 + MO Center= -5.6D-17, -5.3D-17, -2.9D-18, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.565676 1 N s 2 0.517306 1 N s + 1 -0.237909 1 N s + + Vector 3 Occ=0.000000D+00 E= 6.308795D-02 + MO Center= 1.3D-17, -5.6D-18, -2.9D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.654091 1 N pz 6 0.469822 1 N pz + + Vector 4 Occ=0.000000D+00 E= 6.308795D-02 + MO Center= 3.9D-17, 6.9D-17, -4.6D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.654202 1 N px 4 0.469902 1 N px + + Vector 5 Occ=0.000000D+00 E= 6.308795D-02 + MO Center= -8.8D-18, 4.3D-17, -1.0D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.669517 1 N py 5 0.480902 1 N py + + Vector 6 Occ=0.000000D+00 E= 7.068593D-01 + MO Center= 5.2D-16, -6.4D-16, 1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.029342 1 N s 2 -1.257081 1 N s + 10 -0.367328 1 N dxx 13 -0.367328 1 N dyy + 15 -0.367328 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.351520D-01 + MO Center= 1.1D-16, 1.4D-16, 3.6D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.885316 1 N py 8 -0.792712 1 N py + 4 0.550176 1 N px 7 -0.492627 1 N px + + Vector 8 Occ=0.000000D+00 E= 7.351520D-01 + MO Center= 9.0D-17, 3.6D-17, -7.9D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.036568 1 N pz 9 -0.928143 1 N pz + + Vector 9 Occ=0.000000D+00 E= 7.351520D-01 + MO Center= -6.6D-16, 4.4D-16, -5.9D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.878779 1 N px 7 -0.786859 1 N px + 5 -0.557810 1 N py 8 0.499463 1 N py + + Vector 10 Occ=0.000000D+00 E= 1.801976D+00 + MO Center= 2.7D-17, 7.5D-17, 8.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.821746 1 N dzz 12 0.663249 1 N dxz + 13 -0.658561 1 N dyy 11 0.496428 1 N dxy + 14 0.206070 1 N dyz 10 -0.163185 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.801976D+00 + MO Center= 1.7D-16, 2.7D-16, 4.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.196109 1 N dxy 13 0.615101 1 N dyy + 10 -0.498814 1 N dxx 14 0.491051 1 N dyz + 12 0.216375 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.801976D+00 + MO Center= -5.9D-17, 4.9D-17, 4.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.948057 1 N dxz 10 0.748847 1 N dxx + 15 -0.554424 1 N dzz 11 0.537511 1 N dxy + 13 -0.194423 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.801976D+00 + MO Center= -6.5D-17, 1.5D-17, 1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.396509 1 N dyz 12 -0.803529 1 N dxz + 10 0.333260 1 N dxx 13 -0.282610 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.801976D+00 + MO Center= -2.0D-16, 8.0D-17, 1.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.008392 1 N dxy 12 -0.984283 1 N dxz + 14 -0.875107 1 N dyz 13 -0.265102 1 N dyy + 10 0.229611 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 3.162848D+00 + MO Center= -1.3D-17, -3.1D-19, -2.3D-20, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.573569 1 N s 2 1.261525 1 N s + 10 -1.252725 1 N dxx 13 -1.252725 1 N dyy + 15 -1.252725 1 N dzz 1 -0.432832 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 5 9 8 9 6 10 + overlap 1.000 0.998 0.737 0.768 0.582 0.698 0.760 0.624 0.997 0.913 + + + alpha 11 12 13 14 15 + beta 12 13 11 14 15 + overlap 0.887 0.868 0.888 0.910 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7546 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.57E-4 2.59E-4 2.60E-4 4.33E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 6 6 6 3.40E-2 3.52E-2 3.60E-2 3.91E-2 3.91E-2 3.91E-2 6.51E-3 0.0 0.0 0.0 +dft:xcrho 42 51 60 4.00E-3 6.00E-3 7.00E-3 5.11E-3 5.39E-3 5.65E-3 9.42E-5 0.0 0.0 0.0 +dft:tabcd 42 51 60 1.00E-3 3.25E-3 5.00E-3 3.67E-3 4.02E-3 4.82E-3 8.03E-5 0.0 0.0 0.0 +dft:ebf 42 51 60 2.00E-3 2.75E-3 4.00E-3 2.37E-3 2.51E-3 2.60E-3 4.33E-5 0.0 0.0 0.0 +dft:excf 42 51 60 4.00E-3 6.50E-3 8.00E-3 6.85E-3 7.26E-3 7.65E-3 1.27E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.10E-4 6.12E-4 6.14E-4 4.72E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.24E-5 4.46E-5 4.63E-5 7.71E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.07E-3 1.07E-3 1.07E-3 8.94E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 3.76E-3 3.76E-3 3.76E-3 6.27E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 3.40E-2 3.52E-2 3.60E-2 3.97E-2 3.97E-2 3.97E-2 6.62E-3 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.00E-3 3.00E-3 2.25E-3 2.32E-3 2.35E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.75E-3 5.00E-3 4.87E-3 4.89E-3 4.89E-3 4.89E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.30E-2 6.57E-2 6.80E-2 7.24E-2 7.24E-2 7.24E-2 7.24E-2 0.0 0.0 0.0 +dft:total 1 1 1 7.00E-2 7.25E-2 7.50E-2 8.01E-2 8.01E-2 8.01E-2 8.01E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 T F F F F 1.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN IV Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 4.3 + Time prior to 1st pass: 4.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.7640775080 -5.48D+01 2.33D-02 1.25D-01 4.3 + 2.45D-03 6.19D-03 + d= 0,ls=0.0,diis 2 -54.8147452810 -5.07D-02 1.45D-03 2.41D-03 4.3 + 5.04D-03 9.30D-03 + d= 0,ls=0.0,diis 3 -54.8175252623 -2.78D-03 1.67D-03 2.86D-04 4.3 + 2.82D-03 8.64D-04 + d= 0,ls=0.0,diis 4 -54.8180593226 -5.34D-04 1.85D-04 6.13D-06 4.3 + 2.68D-04 4.40D-06 + d= 0,ls=0.0,diis 5 -54.8180636997 -4.38D-06 1.74D-05 6.19D-08 4.3 + 4.38D-06 3.99D-09 + d= 0,ls=0.0,diis 6 -54.8180637213 -2.16D-08 1.48D-06 3.26D-10 4.3 + 5.19D-07 4.17D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.818063721309 + One electron energy = -74.051791252503 + Coulomb energy = 26.263856067708 + Exchange-Corr. energy = -7.030128536514 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999467196 + + Total iterative time = 0.0s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.573251D+01 + MO Center= -3.9D-18, 1.6D-18, 3.1D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001466 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.196624D+00 + MO Center= -1.4D-16, -5.1D-17, 9.0D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.616402 1 N s 3 0.449761 1 N s + 1 -0.251553 1 N s + + Vector 3 Occ=1.000000D+00 E=-6.063906D-01 + MO Center= -9.1D-18, 4.4D-17, -4.7D-18, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.739498 1 N px 7 0.305049 1 N px + 5 0.261440 1 N py + + Vector 4 Occ=1.000000D+00 E=-6.063906D-01 + MO Center= 8.0D-17, 7.1D-17, -1.2D-16, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.746172 1 N pz 9 0.307801 1 N pz + 5 -0.273550 1 N py + + Vector 5 Occ=1.000000D+00 E=-6.063906D-01 + MO Center= -1.0D-16, 2.5D-17, 5.8D-18, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.699908 1 N py 4 -0.291110 1 N px + 8 0.288717 1 N py 6 0.241735 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.654879D-01 + MO Center= 2.0D-16, 1.5D-16, 5.9D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.871537 1 N px 8 0.667786 1 N py + 4 -0.657478 1 N px 5 -0.503770 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.654879D-01 + MO Center= 9.2D-17, -1.2D-17, -1.8D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.082493 1 N pz 6 -0.816621 1 N pz + 7 -0.203729 1 N px 4 0.153691 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.654879D-01 + MO Center= 1.3D-16, -1.6D-16, 6.7D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.875990 1 N py 5 -0.660837 1 N py + 7 -0.646587 1 N px 4 0.487778 1 N px + 9 -0.183640 1 N pz + + Vector 9 Occ=0.000000D+00 E= 6.517010D-01 + MO Center= -4.3D-16, 5.8D-17, 1.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.025143 1 N s 2 -1.248915 1 N s + 10 -0.336801 1 N dxx 13 -0.336801 1 N dyy + 15 -0.336801 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.653068D+00 + MO Center= -5.2D-17, -4.8D-17, -8.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.816228 1 N dxx 15 -0.736751 1 N dzz + 12 -0.528794 1 N dxz 14 -0.416150 1 N dyz + 11 0.341325 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.653068D+00 + MO Center= 1.3D-16, -9.6D-17, -1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.995794 1 N dxz 13 0.748198 1 N dyy + 15 -0.620628 1 N dzz 11 -0.280694 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.653068D+00 + MO Center= -6.4D-17, -3.5D-17, -2.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.673930 1 N dyz 10 0.226538 1 N dxx + 15 -0.200204 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.653068D+00 + MO Center= 2.4D-17, 1.5D-17, -1.8D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.272627 1 N dxz 11 0.746661 1 N dxy + 13 -0.510331 1 N dyy 10 0.332920 1 N dxx + 15 0.177412 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.653068D+00 + MO Center= -1.5D-16, -9.0D-17, -1.6D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.494633 1 N dxy 13 0.415634 1 N dyy + 10 -0.394136 1 N dxx 12 -0.329695 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 3.089764D+00 + MO Center= -1.4D-17, 2.0D-17, -1.6D-18, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.615830 1 N s 10 -1.261249 1 N dxx + 13 -1.261249 1 N dyy 15 -1.261249 1 N dzz + 2 1.224633 1 N s 1 -0.431681 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.564370D+01 + MO Center= 4.7D-18, -3.8D-18, 2.1D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004183 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.125986D-01 + MO Center= 5.4D-17, 7.1D-17, 2.1D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.565891 1 N s 2 0.517200 1 N s + 1 -0.237905 1 N s + + Vector 3 Occ=0.000000D+00 E= 6.362635D-02 + MO Center= -1.1D-16, 3.7D-17, -3.4D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.619478 1 N px 4 0.444294 1 N px + 9 0.250190 1 N pz 6 0.179438 1 N pz + + Vector 4 Occ=0.000000D+00 E= 6.362635D-02 + MO Center= 4.8D-17, -6.8D-17, -5.3D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.595760 1 N pz 6 0.427283 1 N pz + 7 -0.255233 1 N px 4 -0.183055 1 N px + 8 0.170572 1 N py + + Vector 5 Occ=0.000000D+00 E= 6.362635D-02 + MO Center= -2.4D-17, -1.1D-16, 4.1D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.645951 1 N py 5 0.463281 1 N py + 9 -0.177886 1 N pz + + Vector 6 Occ=0.000000D+00 E= 7.073566D-01 + MO Center= 1.1D-15, 1.8D-15, 2.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.029381 1 N s 2 -1.257055 1 N s + 10 -0.367403 1 N dxx 13 -0.367403 1 N dyy + 15 -0.367403 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.355580D-01 + MO Center= -1.3D-15, -6.5D-16, 4.9D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.896577 1 N px 7 -0.802400 1 N px + 5 0.444305 1 N py 8 -0.397635 1 N py + 6 -0.307531 1 N pz 9 0.275228 1 N pz + + Vector 8 Occ=0.000000D+00 E= 7.355580D-01 + MO Center= 3.9D-16, -1.2D-15, -5.8D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.900935 1 N py 8 -0.806301 1 N py + 6 0.444693 1 N pz 9 -0.397982 1 N pz + 4 -0.293932 1 N px 7 0.263058 1 N px + + Vector 9 Occ=0.000000D+00 E= 7.355580D-01 + MO Center= -6.5D-17, 3.4D-17, -1.0D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.896385 1 N pz 9 -0.802228 1 N pz + 4 0.453416 1 N px 7 -0.405789 1 N px + 5 -0.294519 1 N py 8 0.263582 1 N py + + Vector 10 Occ=0.000000D+00 E= 1.802726D+00 + MO Center= 3.8D-17, -5.4D-17, -8.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.435024 1 N dyz 12 -0.745320 1 N dxz + 15 -0.307493 1 N dzz 13 0.296449 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.802726D+00 + MO Center= 1.1D-16, 3.9D-16, 4.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.016135 1 N dxy 13 0.716334 1 N dyy + 12 0.614668 1 N dxz 10 -0.360310 1 N dxx + 15 -0.356024 1 N dzz 14 -0.224120 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.802726D+00 + MO Center= -5.0D-17, 1.5D-16, -1.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.066222 1 N dxy 10 0.663359 1 N dxx + 13 -0.590047 1 N dyy 12 0.420353 1 N dxz + 14 0.315158 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.802726D+00 + MO Center= -6.1D-17, -1.1D-17, -2.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.871754 1 N dzz 10 -0.646359 1 N dxx + 11 0.638790 1 N dxy 14 0.331699 1 N dyz + 13 -0.225395 1 N dyy 12 -0.157632 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.802726D+00 + MO Center= -1.7D-16, -5.2D-17, -7.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.365700 1 N dxz 14 0.825305 1 N dyz + 11 -0.634424 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 3.163472D+00 + MO Center= 1.3D-17, -2.8D-18, 1.2D-17, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.573441 1 N s 2 1.261593 1 N s + 10 -1.252703 1 N dxx 13 -1.252703 1 N dyy + 15 -1.252703 1 N dzz 1 -0.432825 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 9 8 6 13 + overlap 1.000 0.998 0.896 0.723 0.717 0.852 0.700 0.734 0.997 0.714 + + + alpha 11 12 13 14 15 + beta 11 10 12 11 15 + overlap 0.651 0.838 0.769 0.736 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7546 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.59E-4 2.61E-4 2.62E-4 4.37E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.80E-2 1.80E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 6 6 6 3.30E-2 3.52E-2 3.60E-2 3.88E-2 3.88E-2 3.88E-2 6.47E-3 0.0 0.0 0.0 +dft:xcrho 42 51 60 3.00E-3 6.00E-3 9.00E-3 5.26E-3 5.39E-3 5.57E-3 9.28E-5 0.0 0.0 0.0 +dft:tabcd 42 51 60 2.00E-3 3.50E-3 5.00E-3 3.63E-3 4.14E-3 4.61E-3 7.69E-5 0.0 0.0 0.0 +dft:ebf 42 51 60 1.00E-3 1.50E-3 3.00E-3 2.43E-3 2.50E-3 2.66E-3 4.44E-5 0.0 0.0 0.0 +dft:excf 42 51 60 4.00E-3 5.25E-3 6.00E-3 5.49E-3 5.75E-3 6.07E-3 1.01E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.09E-4 6.09E-4 6.10E-4 4.69E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.12E-5 4.30E-5 4.63E-5 7.71E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.07E-3 1.07E-3 1.08E-3 8.96E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 3.76E-3 3.76E-3 3.76E-3 6.26E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 3.30E-2 3.52E-2 3.60E-2 3.95E-2 3.95E-2 3.95E-2 6.59E-3 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.75E-3 3.00E-3 2.25E-3 2.32E-3 2.34E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 3.00E-3 5.00E-3 4.96E-3 4.97E-3 4.98E-3 4.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.10E-2 6.57E-2 6.90E-2 7.23E-2 7.23E-2 7.23E-2 7.23E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.70E-2 7.15E-2 7.50E-2 7.96E-2 7.96E-2 7.96E-2 7.96E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.06D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 T F T T F 1.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 4.4 + Time prior to 1st pass: 4.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.7632793829 -5.48D+01 2.33D-02 1.25D-01 4.4 + 2.46D-03 6.18D-03 + d= 0,ls=0.0,diis 2 -54.8139017884 -5.06D-02 1.45D-03 2.41D-03 4.4 + 5.04D-03 9.30D-03 + d= 0,ls=0.0,diis 3 -54.8166841245 -2.78D-03 1.68D-03 2.87D-04 4.4 + 2.83D-03 8.68D-04 + d= 0,ls=0.0,diis 4 -54.8172214846 -5.37D-04 1.87D-04 6.21D-06 4.4 + 2.71D-04 4.47D-06 + d= 0,ls=0.0,diis 5 -54.8172259413 -4.46D-06 1.75D-05 6.27D-08 4.4 + 4.46D-06 4.10D-09 + d= 0,ls=0.0,diis 6 -54.8172259633 -2.19D-08 1.48D-06 3.27D-10 4.4 + 5.29D-07 4.28D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.817225963261 + One electron energy = -74.051726667725 + Coulomb energy = 26.263771356362 + Exchange-Corr. energy = -7.029270651898 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999467127 + + Total iterative time = 0.0s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.573246D+01 + MO Center= -8.1D-19, 3.6D-18, -4.9D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001469 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.196273D+00 + MO Center= -1.3D-16, -9.6D-17, 1.2D-16, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.616405 1 N s 3 0.449781 1 N s + 1 -0.251552 1 N s + + Vector 3 Occ=1.000000D+00 E=-6.060425D-01 + MO Center= 2.4D-16, -4.4D-17, 9.3D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.779098 1 N px 7 0.321410 1 N px + + Vector 4 Occ=1.000000D+00 E=-6.060425D-01 + MO Center= -5.0D-17, 1.2D-16, 3.7D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.783237 1 N py 8 0.323117 1 N py + + Vector 5 Occ=1.000000D+00 E=-6.060425D-01 + MO Center= 1.5D-16, -2.2D-18, -4.5D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.791393 1 N pz 9 0.326482 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.657721D-01 + MO Center= 1.8D-17, 7.3D-18, -2.2D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.917199 1 N pz 6 -0.691941 1 N pz + 7 -0.606433 1 N px 4 0.457497 1 N px + + Vector 7 Occ=0.000000D+00 E= 5.657721D-01 + MO Center= 1.5D-16, -1.3D-16, 1.3D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.760015 1 N px 4 -0.573360 1 N px + 8 -0.567895 1 N py 9 0.564815 1 N pz + 5 0.428424 1 N py 6 -0.426100 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.657721D-01 + MO Center= -2.6D-16, -3.7D-16, -9.5D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.941547 1 N py 5 -0.710309 1 N py + 7 0.523221 1 N px 4 -0.394721 1 N px + 9 0.242636 1 N pz 6 -0.183046 1 N pz + + Vector 9 Occ=0.000000D+00 E= 6.520195D-01 + MO Center= 4.9D-17, 5.7D-16, 2.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.025151 1 N s 2 -1.248910 1 N s + 10 -0.336808 1 N dxx 13 -0.336808 1 N dyy + 15 -0.336808 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.653433D+00 + MO Center= 1.7D-17, -6.5D-17, 1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.950561 1 N dzz 13 -0.638800 1 N dyy + 14 -0.314259 1 N dyz 10 -0.311761 1 N dxx + 12 0.250714 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.653433D+00 + MO Center= 1.8D-17, 1.5D-16, 1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.794568 1 N dyz 10 -0.697992 1 N dxx + 11 0.691607 1 N dxy 12 -0.648772 1 N dxz + 13 0.393319 1 N dyy 15 0.304673 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.653433D+00 + MO Center= 3.8D-17, -3.7D-17, -1.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.683985 1 N dxy 14 0.669420 1 N dyz + 13 -0.658002 1 N dyy 10 0.644332 1 N dxx + 12 -0.622420 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.653433D+00 + MO Center= -1.4D-16, -7.7D-17, 1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.266993 1 N dxy 14 -1.174331 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.653433D+00 + MO Center= 9.0D-17, 9.1D-17, -3.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.458646 1 N dxz 14 0.665376 1 N dyz + 11 0.654099 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 3.090082D+00 + MO Center= 1.4D-17, -6.1D-18, -1.6D-18, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.615814 1 N s 10 -1.261247 1 N dxx + 13 -1.261247 1 N dyy 15 -1.261247 1 N dzz + 2 1.224636 1 N s 1 -0.431676 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.564382D+01 + MO Center= 5.4D-18, 2.2D-17, 1.9D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004180 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.131504D-01 + MO Center= -3.1D-17, -9.3D-17, -1.3D-16, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.565769 1 N s 2 0.517242 1 N s + 1 -0.237904 1 N s + + Vector 3 Occ=0.000000D+00 E= 6.320450D-02 + MO Center= -5.1D-17, 1.1D-17, -5.8D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.641956 1 N px 4 0.460850 1 N px + 9 -0.184320 1 N pz + + Vector 4 Occ=0.000000D+00 E= 6.320450D-02 + MO Center= 4.7D-17, -4.3D-17, 8.9D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.636103 1 N pz 6 0.456647 1 N pz + 7 0.190002 1 N px + + Vector 5 Occ=0.000000D+00 E= 6.320450D-02 + MO Center= -7.8D-18, 7.6D-17, -1.9D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.661795 1 N py 5 0.475092 1 N py + + Vector 6 Occ=0.000000D+00 E= 7.069637D-01 + MO Center= 5.5D-17, -7.2D-16, 4.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.029348 1 N s 2 -1.257079 1 N s + 10 -0.367355 1 N dxx 13 -0.367355 1 N dyy + 15 -0.367355 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.352492D-01 + MO Center= 1.8D-16, 2.0D-16, -4.0D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.853110 1 N pz 9 -0.763736 1 N pz + 4 -0.446921 1 N px 5 -0.409917 1 N py + 7 0.400100 1 N px 8 0.366973 1 N py + + Vector 8 Occ=0.000000D+00 E= 7.352492D-01 + MO Center= -5.2D-17, -2.5D-17, -6.4D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.845328 1 N px 7 -0.756769 1 N px + 6 0.563685 1 N pz 9 -0.504631 1 N pz + 5 0.251491 1 N py 8 -0.225144 1 N py + + Vector 9 Occ=0.000000D+00 E= 7.352492D-01 + MO Center= -2.6D-16, 5.8D-16, 1.8D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.929670 1 N py 8 -0.832275 1 N py + 4 -0.425735 1 N px 7 0.381133 1 N px + 6 0.223674 1 N pz 9 -0.200241 1 N pz + + Vector 10 Occ=0.000000D+00 E= 1.802156D+00 + MO Center= -3.0D-16, -2.3D-16, 3.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.964474 1 N dxx 13 -0.492355 1 N dyy + 15 -0.472119 1 N dzz 11 0.309249 1 N dxy + 12 -0.293198 1 N dxz 14 0.165400 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.802156D+00 + MO Center= -8.7D-17, 1.1D-16, -5.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.396180 1 N dxy 12 -0.542924 1 N dxz + 13 0.498569 1 N dyy 15 -0.298733 1 N dzz + 10 -0.199836 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.802156D+00 + MO Center= 9.6D-17, -1.3D-17, 7.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.337217 1 N dxz 11 0.897711 1 N dxy + 13 -0.334973 1 N dyy 15 0.298881 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.802156D+00 + MO Center= -6.4D-17, 8.2D-17, 1.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.064194 1 N dyz 12 -0.686772 1 N dxz + 15 0.639250 1 N dzz 13 -0.471207 1 N dyy + 11 0.279293 1 N dxy 10 -0.168043 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.802156D+00 + MO Center= -2.5D-17, -1.2D-16, -4.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.356255 1 N dyz 12 0.599552 1 N dxz + 15 -0.435765 1 N dzz 13 0.418058 1 N dyy + 11 -0.266753 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 3.163011D+00 + MO Center= -2.6D-18, 2.9D-18, -3.1D-18, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.573529 1 N s 2 1.261553 1 N s + 10 -1.252717 1 N dxx 13 -1.252717 1 N dyy + 15 -1.252717 1 N dzz 1 -0.432832 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 7 8 8 6 14 + overlap 1.000 0.998 0.873 0.926 0.868 0.828 0.669 0.667 0.997 0.537 + + + alpha 11 12 13 14 15 + beta 11 10 11 12 15 + overlap 0.608 0.794 0.622 0.837 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7546 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.58E-4 2.62E-4 2.70E-4 4.50E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 3.00E-2 3.47E-2 3.70E-2 3.80E-2 3.80E-2 3.80E-2 6.33E-3 0.0 0.0 0.0 +dft:xcrho 36 51 66 4.00E-3 5.50E-3 7.00E-3 4.36E-3 5.36E-3 6.11E-3 9.25E-5 0.0 0.0 0.0 +dft:tabcd 36 51 66 3.00E-3 3.25E-3 4.00E-3 3.00E-3 3.69E-3 4.02E-3 6.09E-5 0.0 0.0 0.0 +dft:ebf 36 51 66 1.00E-3 2.00E-3 3.00E-3 1.99E-3 2.49E-3 2.78E-3 4.22E-5 0.0 0.0 0.0 +dft:excf 36 51 66 3.00E-3 6.50E-3 9.00E-3 4.74E-3 5.72E-3 6.54E-3 9.91E-5 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 5.99E-4 6.01E-4 6.03E-4 4.64E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.29E-5 4.46E-5 4.70E-5 7.83E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.08E-3 1.08E-3 1.08E-3 8.99E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 3.76E-3 3.76E-3 3.77E-3 6.28E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 3.10E-2 3.55E-2 3.80E-2 3.86E-2 3.86E-2 3.86E-2 6.44E-3 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.25E-3 2.00E-3 2.24E-3 2.31E-3 2.34E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.00E-3 5.00E-3 4.80E-3 4.81E-3 4.82E-3 4.82E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.30E-2 6.55E-2 6.70E-2 7.12E-2 7.12E-2 7.12E-2 7.12E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.90E-2 7.22E-2 7.50E-2 7.90E-2 7.90E-2 7.90E-2 7.90E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.06D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 4.4 + Time prior to 1st pass: 4.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.7609244085 -5.48D+01 2.33D-02 1.25D-01 4.5 + 2.45D-03 6.15D-03 + d= 0,ls=0.0,diis 2 -54.8114626960 -5.05D-02 1.45D-03 2.41D-03 4.5 + 5.05D-03 9.31D-03 + d= 0,ls=0.0,diis 3 -54.8142549205 -2.79D-03 1.69D-03 2.89D-04 4.5 + 2.86D-03 8.74D-04 + d= 0,ls=0.0,diis 4 -54.8147980717 -5.43D-04 1.89D-04 6.32D-06 4.5 + 2.74D-04 4.55D-06 + d= 0,ls=0.0,diis 5 -54.8148026169 -4.55D-06 1.77D-05 6.39D-08 4.5 + 4.50D-06 4.20D-09 + d= 0,ls=0.0,diis 6 -54.8148026392 -2.23D-08 1.49D-06 3.28D-10 4.5 + 5.38D-07 4.38D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.814802639192 + One electron energy = -74.050929323623 + Coulomb energy = 26.262829847374 + Exchange-Corr. energy = -7.026703162943 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999467026 + + Total iterative time = 0.0s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.573216D+01 + MO Center= -3.9D-19, 1.6D-18, -2.0D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001469 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.195912D+00 + MO Center= -2.5D-17, -4.5D-17, 1.1D-16, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.616408 1 N s 3 0.449813 1 N s + 1 -0.251556 1 N s + + Vector 3 Occ=1.000000D+00 E=-6.056845D-01 + MO Center= -2.7D-17, 1.7D-16, 3.0D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.720508 1 N py 4 -0.299987 1 N px + 8 0.297278 1 N py 6 0.154481 1 N pz + + Vector 4 Occ=1.000000D+00 E=-6.056845D-01 + MO Center= 1.2D-16, 3.5D-17, -1.3D-16, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.777172 1 N pz 9 0.320657 1 N pz + 5 -0.170070 1 N py + + Vector 5 Occ=1.000000D+00 E=-6.056845D-01 + MO Center= -1.3D-17, -5.7D-17, -2.9D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.736837 1 N px 7 0.304015 1 N px + 5 0.291432 1 N py + + Vector 6 Occ=0.000000D+00 E= 5.660444D-01 + MO Center= -6.3D-18, 1.1D-16, -2.2D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.018003 1 N pz 6 -0.768017 1 N pz + 8 -0.427261 1 N py 5 0.322341 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.660444D-01 + MO Center= 6.1D-17, 2.8D-16, 1.3D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.004871 1 N py 5 -0.758109 1 N py + 9 0.418956 1 N pz 6 -0.316075 1 N pz + 7 0.183936 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.660444D-01 + MO Center= 3.9D-16, -6.4D-17, -4.9D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.088600 1 N px 4 -0.821278 1 N px + 8 -0.163721 1 N py + + Vector 9 Occ=0.000000D+00 E= 6.523214D-01 + MO Center= -5.7D-16, -3.2D-16, 1.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.025163 1 N s 2 -1.248904 1 N s + 10 -0.336820 1 N dxx 13 -0.336820 1 N dyy + 15 -0.336820 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.653814D+00 + MO Center= -4.4D-17, 4.2D-17, -7.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.383414 1 N dxz 14 0.830570 1 N dyz + 11 0.565700 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.653814D+00 + MO Center= 3.6D-17, -7.1D-17, -6.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.820860 1 N dyy 14 -0.744545 1 N dyz + 15 -0.556761 1 N dzz 11 0.459652 1 N dxy + 12 0.356776 1 N dxz 10 -0.264098 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.653814D+00 + MO Center= 6.3D-17, 8.7D-19, -3.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.782738 1 N dzz 14 0.757531 1 N dyz + 10 0.617147 1 N dxx 11 -0.614494 1 N dxy + 13 0.165591 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.653814D+00 + MO Center= -5.0D-17, 3.3D-17, 9.1D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.437069 1 N dxy 12 -0.532289 1 N dxz + 10 0.461266 1 N dxx 13 -0.238016 1 N dyy + 15 -0.223250 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.653814D+00 + MO Center= 6.7D-17, -6.4D-18, 5.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.081189 1 N dyz 12 -0.817888 1 N dxz + 10 -0.566439 1 N dxx 13 0.491544 1 N dyy + 11 0.161046 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 3.090411D+00 + MO Center= -7.7D-18, 7.5D-18, -1.2D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.615791 1 N s 10 -1.261244 1 N dxx + 13 -1.261244 1 N dyy 15 -1.261244 1 N dzz + 2 1.224642 1 N s 1 -0.431674 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.564352D+01 + MO Center= 1.9D-19, 2.1D-18, 7.4D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004179 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.131972D-01 + MO Center= -4.0D-17, -4.7D-17, 4.2D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.566108 1 N s 2 0.516915 1 N s + 1 -0.237876 1 N s + + Vector 3 Occ=0.000000D+00 E= 6.298664D-02 + MO Center= 3.6D-17, 3.8D-17, 1.1D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.555372 1 N py 5 0.398294 1 N py + 7 0.356063 1 N px 4 0.255356 1 N px + + Vector 4 Occ=0.000000D+00 E= 6.298664D-02 + MO Center= 4.7D-17, -2.1D-17, 9.4D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.566419 1 N px 4 0.406216 1 N px + 8 -0.337654 1 N py 5 -0.242154 1 N py + + Vector 5 Occ=0.000000D+00 E= 6.298664D-02 + MO Center= -2.2D-17, 1.6D-17, -4.3D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.648746 1 N pz 6 0.465259 1 N pz + 8 -0.163521 1 N py + + Vector 6 Occ=0.000000D+00 E= 7.066594D-01 + MO Center= 6.1D-17, -7.5D-16, 1.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.029312 1 N s 2 -1.257121 1 N s + 10 -0.367420 1 N dxx 13 -0.367420 1 N dyy + 15 -0.367420 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.352238D-01 + MO Center= 7.5D-17, 3.4D-17, 1.5D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.894159 1 N px 7 -0.800221 1 N px + 5 0.507209 1 N py 8 -0.453923 1 N py + 6 0.197655 1 N pz 9 -0.176890 1 N pz + + Vector 8 Occ=0.000000D+00 E= 7.352238D-01 + MO Center= 1.4D-16, -1.8D-16, -1.1D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.701499 1 N py 8 -0.627801 1 N py + 6 0.573166 1 N pz 4 -0.524622 1 N px + 9 -0.512951 1 N pz 7 0.469507 1 N px + + Vector 9 Occ=0.000000D+00 E= 7.352238D-01 + MO Center= -1.9D-16, 8.7D-16, -1.2D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.853382 1 N pz 9 -0.763728 1 N pz + 5 -0.588632 1 N py 8 0.526792 1 N py + + Vector 10 Occ=0.000000D+00 E= 1.801952D+00 + MO Center= -9.4D-17, -5.7D-19, -7.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.962127 1 N dxx 13 -0.619896 1 N dyy + 15 -0.342231 1 N dzz 12 0.326570 1 N dxz + 14 0.197237 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.801952D+00 + MO Center= -1.8D-16, 1.7D-16, -4.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.950759 1 N dxy 14 0.678090 1 N dyz + 15 0.665780 1 N dzz 13 -0.539577 1 N dyy + 12 -0.368218 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.801952D+00 + MO Center= -5.0D-17, 7.2D-17, 1.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.562501 1 N dyz 11 -0.600753 1 N dxy + 13 0.232471 1 N dyy 12 0.179405 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.801952D+00 + MO Center= 1.9D-16, 2.0D-16, -2.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.306120 1 N dxy 12 0.549033 1 N dxz + 15 -0.492387 1 N dzz 13 0.482409 1 N dyy + 14 0.205155 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.801952D+00 + MO Center= 8.7D-17, 4.9D-17, -2.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.556966 1 N dxz 15 0.419606 1 N dzz + 10 -0.225120 1 N dxx 13 -0.194485 1 N dyy + 11 -0.170051 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 3.162953D+00 + MO Center= 1.4D-18, -1.3D-18, -5.0D-18, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.573453 1 N s 2 1.261645 1 N s + 10 -1.252698 1 N dxx 13 -1.252698 1 N dyy + 15 -1.252698 1 N dzz 1 -0.432847 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 9 8 7 6 14 + overlap 1.000 0.998 0.765 0.943 0.767 0.918 0.694 0.714 0.997 0.712 + + + alpha 11 12 13 14 15 + beta 13 12 13 10 15 + overlap 0.659 0.588 0.536 0.601 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7547 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.57E-4 2.60E-4 2.64E-4 4.40E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.80E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 6 6 6 3.10E-2 3.35E-2 3.60E-2 3.70E-2 3.70E-2 3.70E-2 6.16E-3 0.0 0.0 0.0 +dft:xcrho 36 51 60 4.00E-3 6.50E-3 8.00E-3 5.25E-3 5.42E-3 5.81E-3 9.69E-5 0.0 0.0 0.0 +dft:tabcd 36 51 60 9.99E-4 3.00E-3 5.00E-3 3.63E-3 4.28E-3 4.67E-3 7.78E-5 0.0 0.0 0.0 +dft:ebf 36 51 60 2.00E-3 2.25E-3 3.00E-3 2.42E-3 2.52E-3 2.73E-3 4.56E-5 0.0 0.0 0.0 +dft:excf 36 51 60 3.00E-3 3.50E-3 5.00E-3 4.11E-3 4.28E-3 4.74E-3 7.89E-5 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.09E-4 6.10E-4 6.14E-4 4.72E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.10E-5 4.39E-5 4.58E-5 7.63E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 9.99E-4 1.00E-3 1.08E-3 1.08E-3 1.08E-3 8.99E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 3.77E-3 3.78E-3 3.78E-3 6.29E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 3.20E-2 3.45E-2 3.70E-2 3.76E-2 3.76E-2 3.76E-2 6.27E-3 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.75E-3 2.00E-3 2.25E-3 2.32E-3 2.34E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.50E-3 5.00E-3 4.93E-3 4.95E-3 4.95E-3 4.95E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.00E-2 6.35E-2 6.70E-2 7.05E-2 7.05E-2 7.05E-2 7.05E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.80E-2 7.00E-2 7.40E-2 7.79E-2 7.79E-2 7.79E-2 7.79E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 T T F F F 1.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 4.5 + Time prior to 1st pass: 4.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5760045884 -5.46D+01 2.31D-02 1.23D-01 4.5 + 2.30D-03 4.58D-03 + d= 0,ls=0.0,diis 2 -54.6267960402 -5.08D-02 1.58D-03 2.46D-03 4.6 + 5.46D-03 9.96D-03 + d= 0,ls=0.0,diis 3 -54.6298850464 -3.09D-03 1.78D-03 3.34D-04 4.6 + 2.91D-03 7.96D-04 + d= 0,ls=0.0,diis 4 -54.6304269763 -5.42D-04 1.55D-04 5.20D-06 4.6 + 1.87D-04 2.08D-06 + d= 0,ls=0.0,diis 5 -54.6304296220 -2.65D-06 1.54D-05 5.11D-08 4.6 + 3.18D-06 4.31D-09 + d= 0,ls=0.0,diis 6 -54.6304296395 -1.75D-08 1.37D-06 2.72D-10 4.6 + 8.84D-08 1.15D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.630429639507 + One electron energy = -74.035570985971 + Coulomb energy = 26.244539919002 + Exchange-Corr. energy = -6.839398572538 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999470922 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.569887D+01 + MO Center= -3.9D-19, -1.5D-18, -5.0D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001298 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.183972D+00 + MO Center= 3.1D-16, 3.8D-16, 3.9D-16, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.615603 1 N s 3 0.447565 1 N s + 1 -0.251377 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.936342D-01 + MO Center= -4.1D-16, -4.7D-16, -2.8D-16, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.482333 1 N py 4 0.462930 1 N px + 6 0.432791 1 N pz 8 0.198169 1 N py + 7 0.190197 1 N px 9 0.177814 1 N pz + + Vector 4 Occ=1.000000D+00 E=-5.936342D-01 + MO Center= 1.6D-16, 5.7D-17, 1.9D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.644152 1 N pz 4 -0.442539 1 N px + 9 0.264652 1 N pz 7 -0.181819 1 N px + 5 -0.153252 1 N py + + Vector 5 Occ=1.000000D+00 E=-5.936342D-01 + MO Center= -9.6D-18, 1.9D-16, 1.0D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.614920 1 N py 4 -0.473406 1 N px + 8 0.252642 1 N py 7 -0.194501 1 N px + 6 -0.178937 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.823671D-01 + MO Center= 1.1D-15, -6.3D-16, -6.1D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.888187 1 N px 4 -0.669275 1 N px + 8 -0.473309 1 N py 9 -0.454882 1 N pz + 5 0.356653 1 N py 6 0.342767 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.823671D-01 + MO Center= -7.0D-18, 8.4D-17, -1.1D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.783655 1 N pz 8 0.778153 1 N py + 6 0.590507 1 N pz 5 -0.586362 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.823671D-01 + MO Center= 1.9D-15, 1.9D-15, 1.9D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.656324 1 N px 9 0.631493 1 N pz + 8 0.624716 1 N py 4 -0.494560 1 N px + 6 -0.475849 1 N pz 5 -0.470742 1 N py + + Vector 9 Occ=0.000000D+00 E= 6.680794D-01 + MO Center= -3.1D-15, -1.3D-15, -1.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.024780 1 N s 2 -1.249104 1 N s + 10 -0.336405 1 N dxx 13 -0.336405 1 N dyy + 15 -0.336405 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.663415D+00 + MO Center= 1.7D-17, -1.2D-16, -2.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.425927 1 N dyz 12 -0.763456 1 N dxz + 10 -0.337797 1 N dxx 13 0.266631 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.663415D+00 + MO Center= -1.2D-16, -8.0D-17, 7.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.819792 1 N dzz 12 0.664485 1 N dxz + 10 -0.655811 1 N dxx 11 -0.548070 1 N dxy + 13 -0.163980 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.663415D+00 + MO Center= -3.1D-16, -1.3D-16, -1.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.580175 1 N dxy 12 0.472938 1 N dxz + 14 0.315641 1 N dyz 15 0.240265 1 N dzz + 13 -0.160647 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.663415D+00 + MO Center= 2.3D-17, -1.7D-18, -7.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.316561 1 N dxz 14 0.766997 1 N dyz + 15 -0.429362 1 N dzz 11 -0.352860 1 N dxy + 10 0.228968 1 N dxx 13 0.200394 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.663415D+00 + MO Center= 5.5D-17, -4.2D-17, -3.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.914360 1 N dyy 10 -0.630110 1 N dxx + 14 -0.528029 1 N dyz 15 -0.284249 1 N dzz + 11 0.273525 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 3.103804D+00 + MO Center= 1.8D-17, 8.0D-18, 2.3D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.616896 1 N s 10 -1.261344 1 N dxx + 13 -1.261344 1 N dyy 15 -1.261344 1 N dzz + 2 1.224843 1 N s 1 -0.432161 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.561313D+01 + MO Center= 5.0D-18, 1.8D-17, 5.1D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.003783 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.978853D-01 + MO Center= -5.2D-16, -5.7D-16, -4.8D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.590212 1 N s 2 0.505816 1 N s + 1 -0.238719 1 N s + + Vector 3 Occ=0.000000D+00 E= 7.149511D-02 + MO Center= 8.1D-16, 7.9D-16, -6.0D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.492920 1 N px 8 0.453736 1 N py + 4 0.350567 1 N px 5 0.322699 1 N py + + Vector 4 Occ=0.000000D+00 E= 7.149511D-02 + MO Center= -1.2D-16, 2.5D-16, 5.5D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.610527 1 N pz 6 0.434210 1 N pz + 8 0.239012 1 N py 5 0.169987 1 N py + + Vector 5 Occ=0.000000D+00 E= 7.149511D-02 + MO Center= 3.1D-16, -1.9D-16, 2.4D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.434874 1 N py 7 0.432319 1 N px + 5 -0.309285 1 N py 4 0.307467 1 N px + 9 0.275868 1 N pz 6 0.196199 1 N pz + + Vector 6 Occ=0.000000D+00 E= 7.033918D-01 + MO Center= -2.6D-16, -1.6D-15, -1.7D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.020970 1 N s 2 -1.264312 1 N s + 10 -0.365632 1 N dxx 13 -0.365632 1 N dyy + 15 -0.365632 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.480860D-01 + MO Center= 2.4D-16, 1.0D-15, -5.4D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.907103 1 N py 8 -0.809584 1 N py + 6 -0.475151 1 N pz 9 0.424070 1 N pz + 4 0.222680 1 N px 7 -0.198740 1 N px + + Vector 8 Occ=0.000000D+00 E= 7.480860D-01 + MO Center= 2.2D-16, 1.8D-16, 4.9D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.896496 1 N pz 9 -0.800118 1 N pz + 4 0.394354 1 N px 5 0.372788 1 N py + 7 -0.351958 1 N px 8 -0.332711 1 N py + + Vector 9 Occ=0.000000D+00 E= 7.480860D-01 + MO Center= -3.3D-16, 1.4D-16, 1.1D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.945034 1 N px 7 -0.843438 1 N px + 5 -0.369302 1 N py 8 0.329600 1 N py + 6 -0.262139 1 N pz 9 0.233957 1 N pz + + Vector 10 Occ=0.000000D+00 E= 1.818850D+00 + MO Center= 6.1D-17, 1.3D-16, -9.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.363348 1 N dyz 13 -0.576140 1 N dyy + 10 0.399890 1 N dxx 12 0.295911 1 N dxz + 15 0.176251 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.818850D+00 + MO Center= -3.2D-16, -4.3D-17, 2.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.848080 1 N dxx 15 -0.693203 1 N dzz + 14 -0.547576 1 N dyz 11 0.367347 1 N dxy + 12 0.343080 1 N dxz 13 -0.154876 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.818850D+00 + MO Center= 8.6D-17, 2.1D-16, 2.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.314694 1 N dxz 13 0.572463 1 N dyy + 14 0.426814 1 N dyz 11 0.322818 1 N dxy + 10 -0.308919 1 N dxx 15 -0.263544 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.818850D+00 + MO Center= 1.9D-16, -4.9D-17, 1.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.028633 1 N dxz 14 -0.776114 1 N dyz + 15 0.547745 1 N dzz 13 -0.530698 1 N dyy + 11 -0.419106 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.818850D+00 + MO Center= -3.5D-16, 2.0D-17, 1.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.605398 1 N dxy 15 0.344855 1 N dzz + 14 -0.238581 1 N dyz 13 -0.186338 1 N dyy + 10 -0.158517 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 3.172750D+00 + MO Center= 1.9D-18, 7.3D-19, -5.6D-19, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.575337 1 N s 2 1.258969 1 N s + 10 -1.253225 1 N dxx 13 -1.253225 1 N dyy + 15 -1.253225 1 N dzz 1 -0.433020 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 9 7 8 6 13 + overlap 1.000 0.997 0.745 0.745 0.920 0.925 0.882 0.863 0.997 0.687 + + + alpha 11 12 13 14 15 + beta 11 14 12 10 15 + overlap 0.724 0.890 0.753 0.771 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7562 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.63E-4 2.65E-4 2.66E-4 4.43E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 9.70E-2 9.80E-2 0.10 9.90E-2 9.90E-2 9.90E-2 1.65E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 1.10E-2 1.20E-2 1.30E-2 1.15E-2 1.21E-2 1.27E-2 2.11E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.20E-2 1.45E-2 1.80E-2 1.44E-2 1.48E-2 1.54E-2 2.57E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 6.00E-3 8.50E-3 1.10E-2 7.06E-3 7.40E-3 7.73E-3 1.29E-4 0.0 0.0 0.0 +dft:excf 36 51 60 3.70E-2 3.95E-2 4.10E-2 3.91E-2 4.06E-2 4.24E-2 7.07E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 6.25E-4 6.27E-4 6.27E-4 4.82E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.36E-5 4.46E-5 4.60E-5 7.67E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.08E-3 1.08E-3 1.08E-3 8.99E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.00E-3 2.00E-3 3.80E-3 3.80E-3 3.80E-3 6.33E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 9.70E-2 9.80E-2 0.10 0.10 0.10 0.10 1.66E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.00E-3 2.00E-3 2.25E-3 2.33E-3 2.36E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 5.00E-3 5.13E-3 5.14E-3 5.15E-3 5.15E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.13 0.14 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.14 0.15 0.16 0.16 0.16 0.16 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + + + Task times cpu: 0.1s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 T T F F F 1.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 4.7 + Time prior to 1st pass: 4.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5540442162 -5.46D+01 2.32D-02 1.23D-01 4.7 + 2.43D-03 4.44D-03 + d= 0,ls=0.0,diis 2 -54.6052185984 -5.12D-02 1.61D-03 2.48D-03 4.7 + 5.55D-03 1.01D-02 + d= 0,ls=0.0,diis 3 -54.6083713807 -3.15D-03 1.79D-03 3.42D-04 4.7 + 2.90D-03 7.74D-04 + d= 0,ls=0.0,diis 4 -54.6089088252 -5.37D-04 1.48D-04 4.93D-06 4.7 + 1.68D-04 1.69D-06 + d= 0,ls=0.0,diis 5 -54.6089111416 -2.32D-06 1.48D-05 4.85D-08 4.7 + 3.40D-06 4.82D-09 + d= 0,ls=0.0,diis 6 -54.6089111581 -1.65D-08 1.37D-06 2.72D-10 4.8 + 4.26D-08 9.53D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.608911158120 + One electron energy = -74.035599673544 + Coulomb energy = 26.244665219553 + Exchange-Corr. energy = -6.817976704129 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999472710 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.569503D+01 + MO Center= 4.3D-20, -4.4D-18, -2.3D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001270 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.183229D+00 + MO Center= 2.1D-16, 4.9D-16, 5.2D-16, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.615648 1 N s 3 0.446991 1 N s + 1 -0.251362 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.928936D-01 + MO Center= 3.3D-17, -1.3D-16, 7.4D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.704683 1 N py 4 -0.301271 1 N px + 8 0.288916 1 N py 6 -0.218044 1 N pz + + Vector 4 Occ=1.000000D+00 E=-5.928936D-01 + MO Center= -3.3D-16, -1.6D-16, 9.1D-18, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.736697 1 N px 7 0.302041 1 N px + 5 0.299382 1 N py + + Vector 5 Occ=1.000000D+00 E=-5.928936D-01 + MO Center= 2.8D-16, -6.8D-17, -5.8D-16, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.764728 1 N pz 9 0.313534 1 N pz + 5 0.220630 1 N py + + Vector 6 Occ=0.000000D+00 E= 5.841860D-01 + MO Center= 2.8D-15, 1.2D-15, 7.2D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.008506 1 N px 4 -0.759489 1 N px + 8 0.449947 1 N py 5 -0.338847 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.841860D-01 + MO Center= -7.5D-16, 1.6D-15, 2.8D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.990275 1 N py 5 -0.745759 1 N py + 7 -0.446744 1 N px 4 0.336436 1 N px + 9 0.199830 1 N pz 6 -0.150489 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.841860D-01 + MO Center= 1.0D-16, -4.0D-16, 2.2D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.086096 1 N pz 6 -0.817921 1 N pz + 8 -0.192511 1 N py + + Vector 9 Occ=0.000000D+00 E= 6.697704D-01 + MO Center= -2.2D-15, -2.4D-15, -2.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.024639 1 N s 2 -1.249163 1 N s + 10 -0.336233 1 N dxx 13 -0.336233 1 N dyy + 15 -0.336233 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.663887D+00 + MO Center= 5.2D-19, -1.3D-16, -2.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.898855 1 N dxx 13 -0.794970 1 N dyy + 12 -0.291256 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.663887D+00 + MO Center= -7.6D-18, -8.3D-17, -1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.192859 1 N dxy 15 0.682142 1 N dzz + 13 -0.393986 1 N dyy 14 0.370156 1 N dyz + 10 -0.288156 1 N dxx 12 -0.181437 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.663887D+00 + MO Center= -1.1D-16, -1.3D-16, 9.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.101713 1 N dxy 14 -0.956875 1 N dyz + 12 0.595538 1 N dxz 15 -0.413633 1 N dzz + 13 0.232678 1 N dyy 10 0.180955 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.663887D+00 + MO Center= -1.1D-16, -1.3D-16, -1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.163151 1 N dyz 11 0.594106 1 N dxy + 15 -0.592737 1 N dzz 12 -0.475518 1 N dxz + 13 0.355505 1 N dyy 10 0.237232 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.663887D+00 + MO Center= 1.8D-16, 1.3D-16, -1.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.517059 1 N dxz 14 0.762289 1 N dyz + 13 -0.179652 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 3.104895D+00 + MO Center= 2.5D-17, 2.2D-17, -6.2D-18, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.617231 1 N s 10 -1.261388 1 N dxx + 13 -1.261388 1 N dyy 15 -1.261388 1 N dzz + 2 1.224762 1 N s 1 -0.432234 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.560972D+01 + MO Center= 1.0D-18, 1.4D-17, 3.1D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.003702 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.971142D-01 + MO Center= -5.5D-16, -5.8D-16, -4.7D-16, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.594550 1 N s 2 0.503911 1 N s + 1 -0.238901 1 N s + + Vector 3 Occ=0.000000D+00 E= 7.136516D-02 + MO Center= -1.5D-16, -1.3D-17, 2.7D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.594431 1 N pz 6 0.423541 1 N pz + 7 -0.312585 1 N px 4 -0.222721 1 N px + + Vector 4 Occ=0.000000D+00 E= 7.136516D-02 + MO Center= 8.9D-16, 4.0D-17, 5.3D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.594742 1 N px 4 0.423763 1 N px + 9 0.312122 1 N pz 6 0.222392 1 N pz + + Vector 5 Occ=0.000000D+00 E= 7.136516D-02 + MO Center= 3.3D-18, 7.9D-16, 3.6D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.671360 1 N py 5 0.478354 1 N py + + Vector 6 Occ=0.000000D+00 E= 7.013328D-01 + MO Center= -2.0D-16, -2.2D-15, -9.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.018998 1 N s 2 -1.265946 1 N s + 10 -0.364935 1 N dxx 13 -0.364935 1 N dyy + 15 -0.364935 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.489049D-01 + MO Center= -8.2D-16, 1.6D-15, 3.6D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.906199 1 N py 8 -0.809266 1 N py + 4 -0.481150 1 N px 7 0.429683 1 N px + 6 0.212070 1 N pz 9 -0.189385 1 N pz + + Vector 8 Occ=0.000000D+00 E= 7.489049D-01 + MO Center= 7.6D-16, 4.1D-16, -1.4D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.893401 1 N px 7 -0.797837 1 N px + 5 0.516619 1 N py 8 -0.461358 1 N py + 6 -0.180595 1 N pz 9 0.161277 1 N pz + + Vector 9 Occ=0.000000D+00 E= 7.489049D-01 + MO Center= 8.8D-17, -4.4D-17, 4.7D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.009994 1 N pz 9 -0.901958 1 N pz + 4 0.260775 1 N px 7 -0.232881 1 N px + + Vector 10 Occ=0.000000D+00 E= 1.819962D+00 + MO Center= 2.8D-16, 1.7D-17, -1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.851186 1 N dxx 15 -0.788938 1 N dzz + 12 0.528936 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.819962D+00 + MO Center= -1.6D-16, 9.3D-17, 1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.176765 1 N dyz 12 1.119866 1 N dxz + 10 -0.313300 1 N dxx 13 0.282075 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.819962D+00 + MO Center= -2.9D-17, -1.4D-16, -1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.953708 1 N dyy 15 -0.569621 1 N dzz + 14 0.439802 1 N dyz 10 -0.384087 1 N dxx + 12 -0.203831 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.819962D+00 + MO Center= -1.1D-17, -1.0D-17, -2.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.193555 1 N dxz 14 1.191808 1 N dyz + 15 0.223141 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.819962D+00 + MO Center= -4.8D-17, 1.3D-16, 4.4D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.725262 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 3.171987D+00 + MO Center= 1.9D-17, 1.1D-17, 2.0D-17, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.576234 1 N s 2 1.258094 1 N s + 10 -1.253426 1 N dxx 13 -1.253426 1 N dyy + 15 -1.253426 1 N dzz 1 -0.433044 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 8 7 9 6 12 + overlap 1.000 0.997 0.848 0.755 0.830 0.921 0.942 0.923 0.997 0.694 + + + alpha 11 12 13 14 15 + beta 14 14 11 13 15 + overlap 0.712 0.623 0.641 0.907 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7565 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.62E-4 2.64E-4 2.65E-4 4.42E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 6 6 6 9.10E-2 9.60E-2 9.80E-2 9.85E-2 9.85E-2 9.85E-2 1.64E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 1.00E-2 1.12E-2 1.30E-2 1.15E-2 1.18E-2 1.23E-2 2.05E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.10E-2 1.47E-2 1.80E-2 1.46E-2 1.51E-2 1.55E-2 2.58E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 5.00E-3 8.25E-3 1.10E-2 7.04E-3 7.36E-3 7.67E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 36 51 60 3.70E-2 4.12E-2 4.50E-2 3.92E-2 4.05E-2 4.23E-2 7.05E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.15E-4 6.18E-4 6.19E-4 4.76E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.24E-5 4.39E-5 4.53E-5 7.55E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.07E-3 1.07E-3 1.07E-3 8.95E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 3.79E-3 3.80E-3 3.80E-3 6.33E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 9.20E-2 9.70E-2 9.90E-2 9.92E-2 9.92E-2 9.92E-2 1.65E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.25E-3 2.00E-3 2.26E-3 2.32E-3 2.35E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.75E-3 5.00E-3 4.80E-3 4.82E-3 4.82E-3 4.82E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 T T F F F 1.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 4.8 + Time prior to 1st pass: 4.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5306140599 -5.45D+01 2.26D-02 1.16D-01 4.8 + 2.27D-03 4.36D-03 + d= 0,ls=0.0,diis 2 -54.5774123022 -4.68D-02 1.37D-03 2.26D-03 4.8 + 5.00D-03 8.67D-03 + d= 0,ls=0.0,diis 3 -54.5800060995 -2.59D-03 1.56D-03 2.54D-04 4.8 + 2.66D-03 7.23D-04 + d= 0,ls=0.0,diis 4 -54.5804638660 -4.58D-04 1.60D-04 4.96D-06 4.8 + 2.24D-04 3.09D-06 + d= 0,ls=0.0,diis 5 -54.5804670765 -3.21D-06 1.67D-05 5.65D-08 4.9 + 3.36D-06 3.46D-09 + d= 0,ls=0.0,diis 6 -54.5804670958 -1.92D-08 1.25D-06 2.21D-10 4.9 + 2.97D-07 1.95D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.580467095764 + One electron energy = -74.005759427068 + Coulomb energy = 26.206968752518 + Exchange-Corr. energy = -6.781676421213 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999448110 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.569380D+01 + MO Center= -2.7D-18, 2.0D-18, -1.6D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001303 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.172282D+00 + MO Center= -3.6D-17, -1.2D-16, 1.1D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.613338 1 N s 3 0.454968 1 N s + 1 -0.251703 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.831900D-01 + MO Center= 8.6D-17, 8.3D-18, -9.7D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.615888 1 N pz 5 -0.410094 1 N py + 4 -0.280357 1 N px 9 0.259974 1 N pz + 8 -0.173106 1 N py + + Vector 4 Occ=1.000000D+00 E=-5.831900D-01 + MO Center= -3.9D-17, -6.4D-17, -2.0D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.673579 1 N py 6 0.340090 1 N pz + 8 0.284326 1 N py 4 -0.238171 1 N px + + Vector 5 Occ=1.000000D+00 E=-5.831900D-01 + MO Center= -9.7D-18, -1.1D-16, 1.5D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.700550 1 N px 6 0.362099 1 N pz + 7 0.295711 1 N px 9 0.152847 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.806451D-01 + MO Center= 1.8D-17, -5.9D-17, 3.7D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.066280 1 N pz 6 -0.809687 1 N pz + 7 -0.271328 1 N px 4 0.206035 1 N px + + Vector 7 Occ=0.000000D+00 E= 5.806451D-01 + MO Center= -1.9D-17, 3.1D-17, -3.2D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.805079 1 N px 8 0.736503 1 N py + 4 -0.611343 1 N px 5 -0.559269 1 N py + 9 0.157264 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.806451D-01 + MO Center= 3.6D-16, -3.5D-16, 1.4D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.817396 1 N py 7 -0.702531 1 N px + 5 -0.620695 1 N py 4 0.533472 1 N px + 9 -0.231594 1 N pz 6 0.175862 1 N pz + + Vector 9 Occ=0.000000D+00 E= 6.677693D-01 + MO Center= -4.2D-16, 4.2D-16, -1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.026297 1 N s 2 -1.248723 1 N s + 10 -0.338618 1 N dxx 13 -0.338618 1 N dyy + 15 -0.338618 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.676190D+00 + MO Center= 1.0D-16, -2.4D-16, -2.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.189012 1 N dxz 14 -0.977962 1 N dyz + 10 0.379025 1 N dxx 11 -0.376844 1 N dxy + 13 -0.308727 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.676190D+00 + MO Center= 1.1D-17, 4.3D-17, -6.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.836373 1 N dyy 11 -0.656664 1 N dxy + 12 0.622117 1 N dxz 15 -0.472492 1 N dzz + 10 -0.363880 1 N dxx 14 0.267223 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.676190D+00 + MO Center= -6.4D-17, -1.3D-16, 4.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.339651 1 N dyz 12 0.824648 1 N dxz + 13 -0.385610 1 N dyy 15 0.299951 1 N dzz + 11 -0.182441 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.676190D+00 + MO Center= 1.5D-16, -3.7D-17, -7.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.834137 1 N dxx 15 -0.741601 1 N dzz + 12 -0.450781 1 N dxz 14 0.401042 1 N dyz + 11 -0.356822 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.676190D+00 + MO Center= -5.6D-17, 4.8D-17, 1.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.505382 1 N dxy 12 0.562114 1 N dxz + 15 -0.363135 1 N dzz 13 0.218884 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 3.110727D+00 + MO Center= -1.5D-18, 7.8D-18, 7.7D-18, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.612925 1 N s 10 -1.260772 1 N dxx + 13 -1.260772 1 N dyy 15 -1.260772 1 N dzz + 2 1.226368 1 N s 1 -0.431964 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.560698D+01 + MO Center= 4.7D-18, -3.7D-18, 2.3D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.003768 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.975617D-01 + MO Center= 3.7D-17, 1.2D-16, 8.3D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.570283 1 N s 2 0.519170 1 N s + 1 -0.239296 1 N s + + Vector 3 Occ=0.000000D+00 E= 7.612543D-02 + MO Center= -2.2D-17, 2.9D-18, -3.6D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.558400 1 N pz 6 0.400223 1 N pz + 7 0.367103 1 N px 4 0.263114 1 N px + + Vector 4 Occ=0.000000D+00 E= 7.612543D-02 + MO Center= -1.8D-17, 3.0D-17, 1.8D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.532716 1 N px 4 0.381814 1 N px + 9 -0.327178 1 N pz 8 0.242011 1 N py + 6 -0.234498 1 N pz 5 0.173457 1 N py + + Vector 5 Occ=0.000000D+00 E= 7.612543D-02 + MO Center= -4.9D-17, -1.6D-16, 1.2D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.622901 1 N py 5 0.446453 1 N py + 7 -0.175642 1 N px 9 0.174772 1 N pz + + Vector 6 Occ=0.000000D+00 E= 7.170554D-01 + MO Center= 1.6D-15, 2.7D-15, 1.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.028483 1 N s 2 -1.257810 1 N s + 10 -0.366932 1 N dxx 13 -0.366932 1 N dyy + 15 -0.366932 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.418039D-01 + MO Center= -6.7D-16, -2.4D-16, -1.9D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.978133 1 N pz 9 -0.875199 1 N pz + 4 0.351639 1 N px 7 -0.314634 1 N px + + Vector 8 Occ=0.000000D+00 E= 7.418039D-01 + MO Center= -1.7D-15, -1.2D-15, 7.6D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.804027 1 N px 7 -0.719415 1 N px + 5 0.564862 1 N py 8 -0.505419 1 N py + 6 -0.361236 1 N pz 9 0.323221 1 N pz + + Vector 9 Occ=0.000000D+00 E= 7.418039D-01 + MO Center= 7.9D-16, -1.2D-15, -1.5D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.872539 1 N py 8 -0.780717 1 N py + 4 -0.570886 1 N px 7 0.510808 1 N px + + Vector 10 Occ=0.000000D+00 E= 1.821389D+00 + MO Center= 5.3D-17, 1.6D-17, -2.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.371672 1 N dyz 12 -0.903490 1 N dxz + 11 -0.548299 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.821389D+00 + MO Center= 8.5D-17, 1.9D-16, 4.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.897056 1 N dxy 13 0.827835 1 N dyy + 10 -0.454703 1 N dxx 15 -0.373132 1 N dzz + 14 0.358788 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.821389D+00 + MO Center= -2.4D-17, -6.2D-17, -9.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.880267 1 N dzz 10 -0.640658 1 N dxx + 12 0.428902 1 N dxz 14 0.427882 1 N dyz + 11 0.384068 1 N dxy 13 -0.239609 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.821389D+00 + MO Center= 2.1D-16, 9.5D-17, 5.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.210947 1 N dxy 10 0.604138 1 N dxx + 14 0.535192 1 N dyz 13 -0.488079 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.821389D+00 + MO Center= -3.8D-17, 1.6D-17, -2.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.407816 1 N dxz 14 0.721300 1 N dyz + 11 -0.529866 1 N dxy 15 -0.268957 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.170698D+00 + MO Center= 1.3D-17, -2.7D-20, 1.6D-17, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.573020 1 N s 2 1.260046 1 N s + 10 -1.252850 1 N dxx 13 -1.252850 1 N dyy + 15 -1.252850 1 N dzz 1 -0.432975 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 7 8 9 6 10 + overlap 1.000 0.998 0.804 0.930 0.814 0.785 0.826 0.897 0.998 0.729 + + + alpha 11 12 13 14 15 + beta 14 14 12 13 15 + overlap 0.601 0.660 0.830 0.668 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7543 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.64E-4 2.66E-4 2.68E-4 4.46E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.77E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 6 6 6 5.50E-2 5.72E-2 5.90E-2 5.92E-2 5.92E-2 5.92E-2 9.87E-3 0.0 0.0 0.0 +dft:xcrho 36 51 60 7.00E-3 1.05E-2 1.20E-2 1.16E-2 1.18E-2 1.23E-2 2.06E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.20E-2 1.42E-2 1.90E-2 1.46E-2 1.49E-2 1.54E-2 2.57E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 9.00E-3 1.00E-2 1.10E-2 7.10E-3 7.35E-3 7.59E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 36 51 60 3.00E-3 3.50E-3 4.00E-3 3.48E-3 3.56E-3 3.69E-3 6.16E-5 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 6.16E-4 6.18E-4 6.20E-4 4.77E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.29E-5 4.47E-5 4.91E-5 8.19E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.09E-3 1.09E-3 1.09E-3 9.07E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.50E-3 4.00E-3 3.81E-3 3.81E-3 3.81E-3 6.35E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 5.60E-2 5.82E-2 6.00E-2 5.99E-2 5.99E-2 5.99E-2 9.99E-3 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.00E-3 1.00E-3 2.26E-3 2.33E-3 2.36E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 5.00E-3 4.98E-3 4.99E-3 5.00E-3 5.00E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.20E-2 8.67E-2 9.20E-2 9.32E-2 9.32E-2 9.32E-2 9.32E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.80E-2 9.22E-2 9.80E-2 1.00E-1 1.00E-1 1.00E-1 1.00E-1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 T F F F F 1.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 4.9 + Time prior to 1st pass: 4.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.7561125641 -5.48D+01 2.31D-02 1.23D-01 4.9 + 2.50D-03 6.10D-03 + d= 0,ls=0.0,diis 2 -54.8058210142 -4.97D-02 1.44D-03 2.38D-03 4.9 + 5.00D-03 9.17D-03 + d= 0,ls=0.0,diis 3 -54.8085692057 -2.75D-03 1.68D-03 2.85D-04 4.9 + 2.86D-03 8.72D-04 + d= 0,ls=0.0,diis 4 -54.8091111920 -5.42D-04 1.92D-04 6.45D-06 4.9 + 2.80D-04 4.70D-06 + d= 0,ls=0.0,diis 5 -54.8091158900 -4.70D-06 1.81D-05 6.62D-08 4.9 + 4.60D-06 4.41D-09 + d= 0,ls=0.0,diis 6 -54.8091159131 -2.32D-08 1.48D-06 3.19D-10 4.9 + 5.47D-07 4.48D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.809115913145 + One electron energy = -74.044122189668 + Coulomb energy = 26.254465710923 + Exchange-Corr. energy = -7.019459434401 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999463576 + + Total iterative time = 0.0s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.573312D+01 + MO Center= -4.6D-18, -1.8D-18, 6.9D-21, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001499 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.193838D+00 + MO Center= -1.3D-16, -8.1D-17, 2.4D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.615759 1 N s 3 0.450734 1 N s + 1 -0.251482 1 N s + + Vector 3 Occ=1.000000D+00 E=-6.036547D-01 + MO Center= 1.1D-16, 4.1D-17, 4.7D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.781850 1 N px 7 0.323930 1 N px + + Vector 4 Occ=1.000000D+00 E=-6.036547D-01 + MO Center= -6.9D-17, 1.4D-16, 8.3D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.750836 1 N py 8 0.311081 1 N py + 6 -0.234586 1 N pz + + Vector 5 Occ=1.000000D+00 E=-6.036547D-01 + MO Center= 8.0D-17, 5.0D-17, -4.2D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.757781 1 N pz 9 0.313958 1 N pz + 5 0.223632 1 N py + + Vector 6 Occ=0.000000D+00 E= 5.670682D-01 + MO Center= -5.4D-16, -1.6D-16, -7.7D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.057704 1 N px 4 -0.798911 1 N px + 8 0.297826 1 N py 5 -0.224956 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.670682D-01 + MO Center= 1.1D-16, -2.7D-16, -3.1D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.015588 1 N py 5 -0.767100 1 N py + 7 -0.315315 1 N px 9 0.295965 1 N pz + 4 0.238165 1 N px 6 -0.223550 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.670682D-01 + MO Center= 2.9D-17, -2.9D-17, 7.1D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.058226 1 N pz 6 -0.799305 1 N pz + 8 -0.313557 1 N py 5 0.236838 1 N py + + Vector 9 Occ=0.000000D+00 E= 6.532516D-01 + MO Center= 5.2D-16, 5.2D-16, -3.3D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.025205 1 N s 2 -1.249004 1 N s + 10 -0.337029 1 N dxx 13 -0.337029 1 N dyy + 15 -0.337029 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.655545D+00 + MO Center= -1.2D-16, -4.7D-17, 6.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.934330 1 N dxx 15 -0.634514 1 N dzz + 12 -0.432760 1 N dxz 13 -0.299816 1 N dyy + 14 -0.257432 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.655545D+00 + MO Center= 3.5D-17, 1.4D-16, 1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.919577 1 N dyy 15 -0.678201 1 N dzz + 12 -0.387144 1 N dxz 11 0.265205 1 N dxy + 10 -0.241376 1 N dxx 14 0.228266 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.655545D+00 + MO Center= 2.3D-17, -4.6D-17, -9.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.403918 1 N dyz 12 -0.884564 1 N dxz + 13 -0.235779 1 N dyy 11 0.227882 1 N dxy + 15 0.201339 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.655545D+00 + MO Center= 2.4D-17, 9.2D-17, -4.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.053056 1 N dxz 14 0.905027 1 N dyz + 11 -0.870085 1 N dxy 15 -0.308902 1 N dzz + 10 0.239142 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.655545D+00 + MO Center= -1.3D-16, 2.3D-17, -2.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.450924 1 N dxy 12 0.878328 1 N dxz + 14 0.302595 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 3.091864D+00 + MO Center= 2.0D-17, -1.1D-17, 3.0D-18, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.615481 1 N s 10 -1.261189 1 N dxx + 13 -1.261189 1 N dyy 15 -1.261189 1 N dzz + 2 1.224865 1 N s 1 -0.431645 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.564641D+01 + MO Center= -1.4D-18, -7.9D-18, -9.8D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004165 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.169237D-01 + MO Center= 5.4D-17, 9.4D-17, -1.3D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.564603 1 N s 2 0.517945 1 N s + 1 -0.237938 1 N s + + Vector 3 Occ=0.000000D+00 E= 6.030228D-02 + MO Center= 2.3D-17, 4.4D-17, 4.5D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501850 1 N pz 7 -0.433554 1 N px + 6 0.362557 1 N pz 4 -0.313217 1 N px + + Vector 4 Occ=0.000000D+00 E= 6.030228D-02 + MO Center= -4.6D-18, -7.6D-17, -4.5D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.627466 1 N py 5 0.453307 1 N py + 9 0.200458 1 N pz + + Vector 5 Occ=0.000000D+00 E= 6.030228D-02 + MO Center= -4.3D-17, 3.1D-18, -8.1D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.495911 1 N px 9 0.393163 1 N pz + 4 0.358266 1 N px 6 0.284037 1 N pz + 8 -0.214731 1 N py 5 -0.155130 1 N py + + Vector 6 Occ=0.000000D+00 E= 7.045142D-01 + MO Center= 1.2D-15, 9.9D-16, -2.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.029186 1 N s 2 -1.257172 1 N s + 10 -0.366969 1 N dxx 13 -0.366969 1 N dyy + 15 -0.366969 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.325686D-01 + MO Center= 3.0D-16, 4.0D-16, 1.4D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.984132 1 N pz 9 -0.882865 1 N pz + 5 0.280669 1 N py 8 -0.251788 1 N py + 4 0.215618 1 N px 7 -0.193431 1 N px + + Vector 8 Occ=0.000000D+00 E= 7.325686D-01 + MO Center= -1.1D-15, 2.6D-16, 1.9D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.011350 1 N px 7 -0.907283 1 N px + 5 -0.212143 1 N py 8 0.190314 1 N py + 6 -0.161079 1 N pz + + Vector 9 Occ=0.000000D+00 E= 7.325686D-01 + MO Center= -2.6D-16, -1.6D-15, 5.1D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.984887 1 N py 8 -0.883542 1 N py + 6 -0.315150 1 N pz 9 0.282721 1 N pz + 4 0.156398 1 N px + + Vector 10 Occ=0.000000D+00 E= 1.798480D+00 + MO Center= 3.2D-16, 7.2D-17, -1.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.566724 1 N dxz 14 0.443969 1 N dyz + 11 0.404913 1 N dxy 15 -0.240877 1 N dzz + 10 0.171055 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.798480D+00 + MO Center= -1.7D-16, 2.2D-17, 2.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.809083 1 N dyz 10 0.749586 1 N dxx + 15 -0.629893 1 N dzz 12 -0.614336 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.798480D+00 + MO Center= -1.5D-16, -6.4D-17, -1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.295373 1 N dyz 10 -0.591737 1 N dxx + 11 0.421869 1 N dxy 13 0.332707 1 N dyy + 12 -0.296899 1 N dxz 15 0.259031 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.798480D+00 + MO Center= 1.8D-17, -1.2D-16, 1.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.930910 1 N dyy 15 -0.690994 1 N dzz + 14 -0.426428 1 N dyz 10 -0.239916 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.798480D+00 + MO Center= -1.2D-16, -7.4D-18, 3.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.622524 1 N dxy 14 -0.537069 1 N dyz + 12 -0.261463 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 3.159602D+00 + MO Center= 2.4D-18, 2.4D-18, -1.4D-18, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.574156 1 N s 2 1.261172 1 N s + 10 -1.252830 1 N dxx 13 -1.252830 1 N dyy + 15 -1.252830 1 N dzz 1 -0.432848 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 8 9 7 6 11 + overlap 1.000 0.998 0.674 0.733 0.712 0.811 0.703 0.779 0.998 0.783 + + + alpha 11 12 13 14 15 + beta 13 12 14 10 15 + overlap 0.898 0.695 0.727 0.714 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7545 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.59E-4 2.60E-4 2.62E-4 4.37E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.75E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 6 6 6 3.20E-2 3.32E-2 3.50E-2 3.49E-2 3.49E-2 3.49E-2 5.82E-3 0.0 0.0 0.0 +dft:xcrho 42 51 60 4.00E-3 5.00E-3 6.00E-3 5.25E-3 5.40E-3 5.77E-3 9.61E-5 0.0 0.0 0.0 +dft:tabcd 42 51 60 3.00E-3 4.00E-3 5.00E-3 3.63E-3 4.00E-3 4.76E-3 7.94E-5 0.0 0.0 0.0 +dft:ebf 42 51 60 3.00E-3 4.25E-3 6.00E-3 2.45E-3 2.53E-3 2.64E-3 4.40E-5 0.0 0.0 0.0 +dft:excf 42 51 60 3.00E-3 3.00E-3 3.00E-3 2.93E-3 3.06E-3 3.34E-3 5.57E-5 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 6.15E-4 6.18E-4 6.21E-4 4.78E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.29E-5 4.55E-5 4.77E-5 7.95E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.06E-3 1.06E-3 1.06E-3 8.87E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 3.77E-3 3.77E-3 3.77E-3 6.28E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 3.20E-2 3.32E-2 3.50E-2 3.56E-2 3.56E-2 3.56E-2 5.93E-3 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.00E-3 2.00E-3 2.24E-3 2.30E-3 2.33E-3 2.56E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.00E-3 5.00E-3 4.94E-3 4.96E-3 4.97E-3 4.97E-3 0.0 0.0 0.0 +dft:scf 1 1 1 5.90E-2 6.17E-2 6.50E-2 6.83E-2 6.83E-2 6.83E-2 6.83E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.40E-2 6.75E-2 7.20E-2 7.56E-2 7.56E-2 7.56E-2 7.56E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + perdew86 is a nonlocal functional; adding perdew81 local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 T F F F F 1.000000 0.000000 + 4 F T F F F 1.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 5.0 + Time prior to 1st pass: 5.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5365096633 -5.45D+01 2.16D-02 1.07D-01 5.0 + 2.15D-03 5.24D-03 + d= 0,ls=0.0,diis 2 -54.5805778846 -4.41D-02 1.50D-03 2.31D-03 5.0 + 4.63D-03 7.91D-03 + d= 0,ls=0.0,diis 3 -54.5830302449 -2.45D-03 1.62D-03 2.70D-04 5.0 + 2.66D-03 7.79D-04 + d= 0,ls=0.0,diis 4 -54.5835233487 -4.93D-04 1.95D-04 6.26D-06 5.0 + 3.02D-04 5.62D-06 + d= 0,ls=0.0,diis 5 -54.5835285501 -5.20D-06 1.78D-05 6.53D-08 5.0 + 5.83D-06 5.07D-09 + d= 0,ls=0.0,diis 6 -54.5835285732 -2.31D-08 1.54D-06 3.48D-10 5.0 + 5.55D-07 4.69D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.583528573217 + One electron energy = -73.985392799464 + Coulomb energy = 26.183048487708 + Exchange-Corr. energy = -6.781184261462 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999440305 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.569054D+01 + MO Center= -2.4D-18, 3.9D-18, 2.5D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001424 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.185809D+00 + MO Center= -2.9D-16, -2.9D-16, -2.5D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.609979 1 N s 3 0.453079 1 N s + 1 -0.250687 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.936633D-01 + MO Center= 2.4D-16, 2.6D-16, -1.2D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.602246 1 N px 5 0.490752 1 N py + 7 0.256492 1 N px 8 0.209007 1 N py + + Vector 4 Occ=1.000000D+00 E=-5.936633D-01 + MO Center= -6.1D-17, -1.7D-16, 2.1D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.774192 1 N pz 9 0.329723 1 N pz + 4 -0.150250 1 N px + + Vector 5 Occ=1.000000D+00 E=-5.936633D-01 + MO Center= -2.4D-16, -6.6D-17, 6.5D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.617342 1 N py 4 -0.487960 1 N px + 8 0.262921 1 N py 7 -0.207818 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.789635D-01 + MO Center= 1.1D-16, -7.5D-18, -1.2D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.808491 1 N px 9 -0.744197 1 N pz + 4 -0.615505 1 N px 6 0.566558 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.789635D-01 + MO Center= -9.8D-17, -1.6D-15, -2.6D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.085139 1 N py 5 -0.826118 1 N py + 9 0.180853 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.789635D-01 + MO Center= -3.9D-16, 1.1D-16, -4.4D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.792003 1 N pz 7 0.746041 1 N px + 6 -0.602953 1 N pz 4 -0.567962 1 N px + 8 -0.173091 1 N py + + Vector 9 Occ=0.000000D+00 E= 6.592348D-01 + MO Center= 3.7D-16, 1.5D-15, 7.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.024584 1 N s 2 -1.250208 1 N s + 10 -0.337532 1 N dxx 13 -0.337532 1 N dyy + 15 -0.337532 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.657771D+00 + MO Center= -2.6D-17, -9.7D-17, 8.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.958609 1 N dyy 15 -0.636398 1 N dzz + 14 0.361682 1 N dyz 10 -0.322211 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.657771D+00 + MO Center= -1.2D-16, -2.4D-17, -1.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.581738 1 N dxz 14 0.661234 1 N dyz + 11 0.169764 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.657771D+00 + MO Center= -2.0D-16, 3.7D-17, 6.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.891594 1 N dyz 10 0.780884 1 N dxx + 15 -0.505495 1 N dzz 12 -0.498791 1 N dxz + 13 -0.275389 1 N dyy 11 -0.271996 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.657771D+00 + MO Center= -8.5D-17, -1.3D-16, 2.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.698380 1 N dxy 12 -0.212864 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.657771D+00 + MO Center= -9.6D-17, 5.3D-17, -7.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.279453 1 N dyz 15 0.565731 1 N dzz + 10 -0.506371 1 N dxx 12 -0.437769 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 3.102737D+00 + MO Center= 2.4D-19, -5.7D-18, -6.0D-18, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.615604 1 N s 10 -1.261041 1 N dxx + 13 -1.261041 1 N dyy 15 -1.261041 1 N dzz + 2 1.226528 1 N s 1 -0.432241 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.560104D+01 + MO Center= -1.5D-18, -9.0D-18, -1.6D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004143 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.006884D-01 + MO Center= 5.9D-16, 5.0D-16, 3.7D-16, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.559799 1 N s 2 0.518792 1 N s + 1 -0.237656 1 N s + + Vector 3 Occ=0.000000D+00 E= 7.968657D-02 + MO Center= -6.7D-16, -4.3D-16, 2.2D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.501152 1 N px 8 0.382208 1 N py + 4 0.364607 1 N px 5 0.278070 1 N py + 9 -0.216583 1 N pz 6 -0.157572 1 N pz + + Vector 4 Occ=0.000000D+00 E= 7.968657D-02 + MO Center= -3.2D-16, 1.1D-16, -4.7D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.555061 1 N pz 6 0.403828 1 N pz + 7 0.343116 1 N px 4 0.249630 1 N px + + Vector 5 Occ=0.000000D+00 E= 7.968657D-02 + MO Center= 2.6D-16, -3.6D-16, -1.3D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.528904 1 N py 5 0.384797 1 N py + 9 0.298568 1 N pz 7 -0.274340 1 N px + 6 0.217220 1 N pz 4 -0.199593 1 N px + + Vector 6 Occ=0.000000D+00 E= 7.252387D-01 + MO Center= 4.7D-15, 2.4D-15, -1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.029225 1 N s 2 -1.257030 1 N s + 10 -0.366265 1 N dxx 13 -0.366265 1 N dyy + 15 -0.366265 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.563110D-01 + MO Center= -3.1D-15, -1.2D-15, -2.3D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.794783 1 N px 7 -0.714651 1 N px + 6 0.605374 1 N pz 9 -0.544339 1 N pz + 5 0.305990 1 N py 8 -0.275139 1 N py + + Vector 8 Occ=0.000000D+00 E= 7.563110D-01 + MO Center= -8.6D-16, 8.0D-16, 7.2D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.648005 1 N px 5 -0.618145 1 N py + 7 -0.582672 1 N px 8 0.555822 1 N py + 6 -0.538307 1 N pz 9 0.484034 1 N pz + + Vector 9 Occ=0.000000D+00 E= 7.563110D-01 + MO Center= -4.6D-16, -1.9D-15, 1.6D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.784892 1 N py 8 -0.705757 1 N py + 6 -0.659951 1 N pz 9 0.593413 1 N pz + 4 0.200493 1 N px 7 -0.180279 1 N px + + Vector 10 Occ=0.000000D+00 E= 1.813381D+00 + MO Center= 1.4D-16, -2.0D-16, 5.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.942834 1 N dyy 10 -0.637501 1 N dxx + 11 -0.334673 1 N dxy 14 0.320875 1 N dyz + 15 -0.305333 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.813381D+00 + MO Center= -1.9D-17, 2.3D-17, 1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.935623 1 N dzz 10 -0.760080 1 N dxx + 13 -0.175542 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.813381D+00 + MO Center= 1.2D-16, 5.5D-17, -3.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -1.153741 1 N dxz 11 1.127889 1 N dxy + 14 0.605561 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.813381D+00 + MO Center= -4.9D-18, -1.9D-16, 1.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.475663 1 N dyz 11 -0.775905 1 N dxy + 13 -0.266418 1 N dyy 15 0.169956 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.813381D+00 + MO Center= 1.9D-16, -4.8D-17, -1.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.285491 1 N dxz 11 1.001634 1 N dxy + 14 0.581050 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 3.181093D+00 + MO Center= 1.2D-17, 7.4D-18, -4.6D-19, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.575820 1 N s 2 1.260967 1 N s + 10 -1.253030 1 N dxx 13 -1.253030 1 N dyy + 15 -1.253030 1 N dzz 1 -0.433062 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 8 9 7 6 10 + overlap 1.000 0.998 0.828 0.691 0.796 0.722 0.614 0.840 0.998 0.908 + + + alpha 11 12 13 14 15 + beta 14 11 12 13 15 + overlap 0.866 0.738 0.714 0.650 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7539 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.60E-4 2.62E-4 2.64E-4 4.40E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.77E-2 1.80E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 6 6 6 6.10E-2 6.17E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 1.07E-2 0.0 0.0 0.0 +dft:xcrho 36 51 66 1.10E-2 1.20E-2 1.30E-2 1.14E-2 1.18E-2 1.21E-2 1.84E-4 0.0 0.0 0.0 +dft:tabcd 36 51 66 1.30E-2 1.42E-2 1.60E-2 1.43E-2 1.48E-2 1.53E-2 2.31E-4 0.0 0.0 0.0 +dft:ebf 36 51 66 5.00E-3 7.50E-3 9.00E-3 6.91E-3 7.31E-3 7.56E-3 1.15E-4 0.0 0.0 0.0 +dft:excf 36 51 66 8.00E-3 8.75E-3 1.10E-2 7.71E-3 7.94E-3 8.19E-3 1.24E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.09E-4 6.10E-4 6.12E-4 4.71E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.27E-5 4.48E-5 4.84E-5 8.07E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.07E-3 1.08E-3 1.08E-3 8.98E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.00E-3 2.00E-3 3.79E-3 3.80E-3 3.80E-3 6.33E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 6.10E-2 6.17E-2 6.40E-2 6.47E-2 6.47E-2 6.47E-2 1.08E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.50E-3 2.00E-3 2.26E-3 2.33E-3 2.36E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 2.50E-3 4.00E-3 4.87E-3 4.88E-3 4.89E-3 4.89E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.70E-2 8.95E-2 9.20E-2 9.77E-2 9.77E-2 9.77E-2 9.77E-2 0.0 0.0 0.0 +dft:total 1 1 1 9.40E-2 9.65E-2 9.90E-2 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 2.12D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + perdew91 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 1.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 5.1 + Time prior to 1st pass: 5.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5360219739 -5.45D+01 2.21D-02 1.11D-01 5.1 + 2.59D-03 5.34D-03 + d= 0,ls=0.0,diis 2 -54.5820017441 -4.60D-02 1.55D-03 2.41D-03 5.1 + 4.57D-03 7.82D-03 + d= 0,ls=0.0,diis 3 -54.5844395066 -2.44D-03 1.60D-03 2.70D-04 5.1 + 2.66D-03 7.92D-04 + d= 0,ls=0.0,diis 4 -54.5849414302 -5.02D-04 2.18D-04 7.17D-06 5.1 + 3.70D-04 8.28D-06 + d= 0,ls=0.0,diis 5 -54.5849485918 -7.16D-06 1.83D-05 7.36D-08 5.1 + 8.65D-06 7.24D-09 + d= 0,ls=0.0,diis 6 -54.5849486179 -2.61D-08 1.84D-06 5.05D-10 5.2 + 8.08D-07 7.65D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.584948617864 + One electron energy = -74.010229420696 + Coulomb energy = 26.212684578146 + Exchange-Corr. energy = -6.787403775314 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999448330 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.568523D+01 + MO Center= -5.9D-19, 2.6D-18, -2.2D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001336 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.185399D+00 + MO Center= -2.5D-16, -3.0D-16, 6.8D-18, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.610552 1 N s 3 0.449661 1 N s + 1 -0.250532 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.934503D-01 + MO Center= -1.3D-16, 5.2D-17, 4.8D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.566417 1 N py 4 0.541396 1 N px + 8 -0.238924 1 N py 7 0.228369 1 N px + + Vector 4 Occ=1.000000D+00 E=-5.934503D-01 + MO Center= 1.6D-16, 1.0D-16, -2.6D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.506597 1 N pz 4 0.486127 1 N px + 5 0.365171 1 N py 9 -0.213691 1 N pz + 7 0.205056 1 N px 8 0.154035 1 N py + + Vector 5 Occ=1.000000D+00 E=-5.934503D-01 + MO Center= 2.5D-16, 8.9D-17, 3.2D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.597743 1 N pz 5 0.414887 1 N py + 4 0.311257 1 N px 9 0.252138 1 N pz + 8 0.175006 1 N py + + Vector 6 Occ=0.000000D+00 E= 5.821469D-01 + MO Center= 2.2D-16, -1.8D-16, -1.1D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.846821 1 N px 4 -0.642910 1 N px + 8 -0.573359 1 N py 5 0.435297 1 N py + 9 -0.411817 1 N pz 6 0.312654 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.821469D-01 + MO Center= -1.1D-15, -8.5D-17, -2.3D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.981287 1 N pz 6 -0.744997 1 N pz + 7 0.501253 1 N px 4 -0.380554 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.821469D-01 + MO Center= -1.3D-15, -2.5D-15, 7.8D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.940977 1 N py 5 -0.714394 1 N py + 7 0.497071 1 N px 4 -0.377378 1 N px + 9 -0.287963 1 N pz 6 0.218623 1 N pz + + Vector 9 Occ=0.000000D+00 E= 6.644467D-01 + MO Center= 2.2D-15, 2.9D-15, 1.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.024739 1 N s 2 -1.249786 1 N s + 10 -0.337238 1 N dxx 13 -0.337238 1 N dyy + 15 -0.337238 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.657198D+00 + MO Center= 7.5D-17, -1.0D-16, -9.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.297313 1 N dyz 12 -1.111614 1 N dxz + 13 0.153057 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.657198D+00 + MO Center= 4.1D-17, 5.0D-17, 1.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.222143 1 N dxz 14 0.963937 1 N dyz + 11 -0.681228 1 N dxy 15 -0.191021 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.657198D+00 + MO Center= 1.3D-17, 3.7D-17, 1.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.916385 1 N dyy 15 -0.758436 1 N dzz + 14 -0.332305 1 N dyz 10 -0.157949 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.657198D+00 + MO Center= 1.6D-16, 3.6D-17, 5.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.975737 1 N dxx 15 -0.612816 1 N dzz + 13 -0.362921 1 N dyy 11 0.211955 1 N dxy + 12 -0.174669 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.657198D+00 + MO Center= -1.2D-16, -1.2D-17, -2.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.572821 1 N dxy 14 0.521006 1 N dyz + 12 0.489873 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 3.106025D+00 + MO Center= 1.9D-17, -1.4D-17, -2.7D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.616365 1 N s 10 -1.261108 1 N dxx + 13 -1.261108 1 N dyy 15 -1.261108 1 N dzz + 2 1.226675 1 N s 1 -0.432546 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.559374D+01 + MO Center= 6.5D-18, 1.0D-17, 2.4D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004115 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.920160D-01 + MO Center= 3.7D-16, 4.5D-16, 3.9D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.552209 1 N s 2 0.522184 1 N s + 1 -0.237535 1 N s + + Vector 3 Occ=0.000000D+00 E= 9.217637D-02 + MO Center= -4.9D-16, 1.3D-16, -1.5D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.621970 1 N px 4 0.464543 1 N px + 9 0.167565 1 N pz + + Vector 4 Occ=0.000000D+00 E= 9.217637D-02 + MO Center= 8.4D-17, 5.9D-17, -3.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.624873 1 N pz 6 0.466711 1 N pz + 7 -0.189407 1 N px + + Vector 5 Occ=0.000000D+00 E= 9.217637D-02 + MO Center= -1.4D-16, -7.7D-16, -1.8D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.637452 1 N py 5 0.476106 1 N py + + Vector 6 Occ=0.000000D+00 E= 7.417777D-01 + MO Center= 1.2D-15, 3.9D-15, 2.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.029673 1 N s 2 -1.256422 1 N s + 10 -0.365151 1 N dxx 13 -0.365151 1 N dyy + 15 -0.365151 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.692809D-01 + MO Center= 1.6D-16, 1.6D-16, -3.8D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.915969 1 N pz 9 -0.830779 1 N pz + 4 -0.365584 1 N px 5 -0.334079 1 N py + 7 0.331583 1 N px 8 0.303009 1 N py + + Vector 8 Occ=0.000000D+00 E= 7.692809D-01 + MO Center= -2.4D-15, -6.9D-16, -1.2D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.902278 1 N px 7 -0.818362 1 N px + 6 0.453041 1 N pz 9 -0.410906 1 N pz + 5 0.254768 1 N py 8 -0.231074 1 N py + + Vector 9 Occ=0.000000D+00 E= 7.692809D-01 + MO Center= 1.3D-15, -3.2D-15, -6.8D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.952756 1 N py 8 -0.864145 1 N py + 4 -0.369461 1 N px 7 0.335100 1 N px + 6 0.200036 1 N pz 9 -0.181432 1 N pz + + Vector 10 Occ=0.000000D+00 E= 1.821633D+00 + MO Center= 1.1D-16, 1.8D-16, -2.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.799103 1 N dxz 15 -0.751459 1 N dzz + 13 0.591990 1 N dyy 11 0.559156 1 N dxy + 14 0.409429 1 N dyz 10 0.159470 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.821633D+00 + MO Center= 2.2D-16, -2.6D-16, 3.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.396836 1 N dxy 14 0.656846 1 N dyz + 13 -0.403913 1 N dyy 15 0.380766 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.821633D+00 + MO Center= -7.8D-17, 7.3D-18, 4.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.023562 1 N dyz 10 -0.741868 1 N dxx + 11 -0.460760 1 N dxy 15 0.387087 1 N dzz + 13 0.354781 1 N dyy 12 0.296431 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.821633D+00 + MO Center= 1.5D-16, -1.1D-16, 1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.395805 1 N dxz 14 -0.794782 1 N dyz + 15 0.371297 1 N dzz 10 -0.188179 1 N dxx + 13 -0.183118 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.821633D+00 + MO Center= -4.2D-17, -2.5D-16, 1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.849449 1 N dyz 11 -0.719343 1 N dxy + 10 0.623100 1 N dxx 12 0.570279 1 N dxz + 13 -0.571840 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 3.193248D+00 + MO Center= -4.3D-18, 7.8D-18, 5.9D-18, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.577921 1 N s 2 1.260173 1 N s + 10 -1.253347 1 N dxx 13 -1.253347 1 N dyy + 15 -1.253347 1 N dzz 1 -0.433226 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 9 8 7 6 13 + overlap 1.000 0.998 0.793 0.806 0.684 0.780 0.750 0.629 0.998 0.902 + + + alpha 11 12 13 14 15 + beta 14 10 12 11 15 + overlap 0.702 0.701 0.803 0.847 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7537 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 5.01E-4 6.39E-4 6.86E-4 1.14E-4 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 6.50E-2 6.70E-2 6.90E-2 7.22E-2 7.22E-2 7.22E-2 1.20E-2 0.0 0.0 0.0 +dft:xcrho 42 51 66 9.00E-3 1.20E-2 1.50E-2 1.17E-2 1.19E-2 1.22E-2 1.84E-4 0.0 0.0 0.0 +dft:tabcd 42 51 66 1.30E-2 1.50E-2 1.70E-2 1.49E-2 1.51E-2 1.54E-2 2.33E-4 0.0 0.0 0.0 +dft:ebf 42 51 66 4.00E-3 5.50E-3 7.00E-3 7.20E-3 7.38E-3 7.56E-3 1.15E-4 0.0 0.0 0.0 +dft:excf 42 51 66 1.30E-2 1.45E-2 1.60E-2 1.48E-2 1.55E-2 1.60E-2 2.43E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 1.50E-3 2.00E-3 6.71E-4 6.74E-4 6.76E-4 5.20E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 1.00E-3 1.00E-3 1.00E-3 4.98E-5 5.17E-5 5.34E-5 8.90E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 5.00E-4 1.00E-3 1.08E-3 1.08E-3 1.08E-3 9.03E-5 0.0 0.0 0.0 +dft:diis 6 6 6 9.99E-4 2.00E-3 3.00E-3 3.81E-3 3.81E-3 3.81E-3 6.34E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 6.70E-2 6.92E-2 7.20E-2 7.31E-2 7.33E-2 7.33E-2 1.22E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 2.50E-4 1.00E-3 2.28E-3 2.34E-3 2.37E-3 2.61E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 4.25E-3 5.00E-3 4.96E-3 4.98E-3 4.98E-3 4.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.50E-2 9.82E-2 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.10 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 T T F F F 1.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + OP_Becke88 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 5.2 + Time prior to 1st pass: 5.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5299016676 -5.45D+01 2.28D-02 1.19D-01 5.2 + 1.69D-03 4.35D-03 + d= 0,ls=0.0,diis 2 -54.5783936273 -4.85D-02 1.44D-03 2.29D-03 5.2 + 5.02D-03 9.57D-03 + d= 0,ls=0.0,diis 3 -54.5812427625 -2.85D-03 1.71D-03 2.94D-04 5.2 + 2.92D-03 9.30D-04 + d= 0,ls=0.0,diis 4 -54.5818206645 -5.78D-04 2.06D-04 6.88D-06 5.2 + 3.28D-04 6.19D-06 + d= 0,ls=0.0,diis 5 -54.5818265515 -5.89D-06 1.84D-05 7.05D-08 5.2 + 7.16D-06 5.15D-09 + d= 0,ls=0.0,diis 6 -54.5818265761 -2.46D-08 1.60D-06 3.89D-10 5.3 + 9.30D-07 8.91D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.581826576111 + One electron energy = -74.017007005270 + Coulomb energy = 26.222190089577 + Exchange-Corr. energy = -6.787009660418 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999460247 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.568763D+01 + MO Center= -4.2D-18, 2.5D-18, 1.4D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001275 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.174452D+00 + MO Center= 1.3D-16, -7.0D-17, -3.0D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.615316 1 N s 3 0.450506 1 N s + 1 -0.251669 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.843840D-01 + MO Center= -2.7D-16, -1.2D-16, -4.4D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.646017 1 N px 5 0.425023 1 N py + 7 0.268751 1 N px 6 -0.180339 1 N pz + 8 0.176815 1 N py + + Vector 4 Occ=1.000000D+00 E=-5.843840D-01 + MO Center= 1.0D-16, 8.1D-18, 2.0D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.666794 1 N pz 4 0.350930 1 N px + 9 0.277395 1 N pz 5 -0.250475 1 N py + + Vector 5 Occ=1.000000D+00 E=-5.843840D-01 + MO Center= 4.0D-17, 4.9D-17, -6.9D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.622191 1 N py 6 0.391622 1 N pz + 4 -0.300025 1 N px 8 0.258839 1 N py + 9 0.162920 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.850952D-01 + MO Center= 9.1D-16, -2.4D-16, -2.9D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.024055 1 N px 4 -0.774397 1 N px + 9 -0.337081 1 N pz 6 0.254903 1 N pz + 8 -0.235470 1 N py 5 0.178064 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.850952D-01 + MO Center= 5.2D-17, -6.5D-17, 1.1D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.988684 1 N pz 6 -0.747649 1 N pz + 8 -0.435296 1 N py 5 0.329174 1 N py + 7 0.225346 1 N px 4 -0.170408 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.850952D-01 + MO Center= 4.1D-16, 1.1D-15, 4.6D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.986321 1 N py 5 -0.745863 1 N py + 9 0.355865 1 N pz 7 0.343931 1 N px + 6 -0.269108 1 N pz 4 -0.260083 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.717402D-01 + MO Center= -1.4D-15, -9.8D-16, -2.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.025849 1 N s 2 -1.248542 1 N s + 10 -0.337566 1 N dxx 13 -0.337566 1 N dyy + 15 -0.337566 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.674353D+00 + MO Center= -4.1D-17, -4.9D-17, 5.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.987664 1 N dzz 10 -0.616514 1 N dxx + 13 -0.371150 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.674353D+00 + MO Center= -3.4D-16, 6.6D-17, -1.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.813939 1 N dyy 10 -0.664941 1 N dxx + 12 -0.610227 1 N dxz 11 -0.537408 1 N dxy + 14 -0.291765 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.674353D+00 + MO Center= 1.9D-17, -5.3D-17, -1.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.288227 1 N dyz 12 0.980574 1 N dxz + 13 0.295712 1 N dyy 11 -0.275494 1 N dxy + 10 -0.248744 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.674353D+00 + MO Center= 1.6D-16, -9.5D-17, -2.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.289756 1 N dxz 14 -1.118788 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.674353D+00 + MO Center= -1.6D-16, -1.1D-16, -7.8D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.617107 1 N dxy 10 -0.312512 1 N dxx + 13 0.303897 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 3.112813D+00 + MO Center= 2.5D-17, -2.3D-17, 9.3D-18, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.614739 1 N s 10 -1.261045 1 N dxx + 13 -1.261045 1 N dyy 15 -1.261045 1 N dzz + 2 1.225561 1 N s 1 -0.432058 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.559585D+01 + MO Center= 2.9D-18, 8.9D-18, -5.4D-20, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004134 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.906047D-01 + MO Center= -4.9D-17, 3.2D-17, 4.9D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.567497 1 N s 2 0.506778 1 N s + 1 -0.236017 1 N s + + Vector 3 Occ=0.000000D+00 E= 8.404675D-02 + MO Center= 6.7D-17, 1.0D-17, 2.2D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.470703 1 N pz 7 0.465087 1 N px + 6 0.333523 1 N pz 4 0.329543 1 N px + + Vector 4 Occ=0.000000D+00 E= 8.404675D-02 + MO Center= 6.7D-17, -6.3D-17, 8.2D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.486738 1 N px 9 -0.444300 1 N pz + 4 0.344884 1 N px 6 -0.314814 1 N pz + + Vector 5 Occ=0.000000D+00 E= 8.404675D-02 + MO Center= -3.9D-18, -4.3D-17, 2.9D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.647116 1 N py 5 0.458522 1 N py + 9 -0.185638 1 N pz + + Vector 6 Occ=0.000000D+00 E= 7.319585D-01 + MO Center= 7.2D-16, 2.6D-15, 5.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.028954 1 N s 2 -1.257629 1 N s + 10 -0.368912 1 N dxx 13 -0.368912 1 N dyy + 15 -0.368912 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.673491D-01 + MO Center= -1.0D-15, -1.9D-16, -7.6D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.831714 1 N px 7 -0.741394 1 N px + 6 0.618284 1 N pz 9 -0.551142 1 N pz + 5 0.158767 1 N py + + Vector 8 Occ=0.000000D+00 E= 7.673491D-01 + MO Center= 8.6D-16, -9.8D-16, -9.1D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.656639 1 N py 6 0.590952 1 N pz + 8 -0.585331 1 N py 4 -0.564652 1 N px + 9 -0.526778 1 N pz 7 0.503334 1 N px + + Vector 9 Occ=0.000000D+00 E= 7.673491D-01 + MO Center= -5.5D-16, -1.4D-15, 1.1D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.801779 1 N py 8 -0.714710 1 N py + 6 -0.606408 1 N pz 9 0.540556 1 N pz + 4 0.297743 1 N px 7 -0.265409 1 N px + + Vector 10 Occ=0.000000D+00 E= 1.814986D+00 + MO Center= -2.5D-16, 1.1D-16, -8.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.795836 1 N dxy 14 -0.748048 1 N dyz + 12 -0.677151 1 N dxz 10 -0.662453 1 N dxx + 13 0.420673 1 N dyy 15 0.241780 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.814986D+00 + MO Center= -5.0D-17, -8.5D-17, 2.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.825831 1 N dyz 12 -0.739024 1 N dxz + 15 0.714716 1 N dzz 13 -0.592387 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.814986D+00 + MO Center= 2.4D-17, -1.4D-16, -2.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.986873 1 N dxz 10 -0.712299 1 N dxx + 14 0.609587 1 N dyz 11 -0.363681 1 N dxy + 15 0.361459 1 N dzz 13 0.350840 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.814986D+00 + MO Center= 5.2D-18, -1.5D-16, 5.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.175789 1 N dyz 11 0.673969 1 N dxy + 15 -0.527226 1 N dzz 13 0.482707 1 N dyy + 12 -0.370645 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.814986D+00 + MO Center= 2.5D-17, -7.6D-17, -4.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.327296 1 N dxy 12 0.940220 1 N dxz + 13 -0.340612 1 N dyy 10 0.191938 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 3.191367D+00 + MO Center= -1.1D-18, 1.7D-18, 6.1D-18, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.573415 1 N s 2 1.265247 1 N s + 10 -1.252246 1 N dxx 13 -1.252246 1 N dyy + 15 -1.252246 1 N dzz 1 -0.433936 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 4 8 9 9 6 11 + overlap 1.000 0.997 0.593 0.788 0.718 0.761 0.720 0.553 0.997 0.674 + + + alpha 11 12 13 14 15 + beta 14 12 11 10 15 + overlap 0.707 0.794 0.678 0.631 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7552 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.64E-4 2.66E-4 2.68E-4 4.47E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 6 6 6 5.80E-2 5.95E-2 6.10E-2 6.28E-2 6.28E-2 6.28E-2 1.05E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 1.10E-2 1.20E-2 1.40E-2 1.16E-2 1.18E-2 1.22E-2 2.04E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.40E-2 1.57E-2 1.90E-2 1.48E-2 1.52E-2 1.57E-2 2.61E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 5.00E-3 7.00E-3 9.00E-3 7.08E-3 7.37E-3 7.88E-3 1.31E-4 0.0 0.0 0.0 +dft:excf 36 51 60 2.00E-3 4.00E-3 5.00E-3 4.90E-3 5.17E-3 5.69E-3 9.48E-5 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 6.19E-4 6.20E-4 6.23E-4 4.79E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.63E-5 4.70E-5 4.91E-5 8.19E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.75E-3 3.00E-3 1.10E-3 1.10E-3 1.10E-3 9.18E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 3.82E-3 3.82E-3 3.82E-3 6.37E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 5.80E-2 5.95E-2 6.10E-2 6.35E-2 6.35E-2 6.35E-2 1.06E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.00E-3 1.00E-3 2.25E-3 2.33E-3 2.36E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.00E-3 5.00E-3 4.99E-3 5.00E-3 5.01E-3 5.01E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.80E-2 9.05E-2 9.30E-2 9.67E-2 9.67E-2 9.67E-2 9.67E-2 0.0 0.0 0.0 +dft:total 1 1 1 9.50E-2 9.75E-2 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 T T F F F 1.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + OPTC Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 5.3 + Time prior to 1st pass: 5.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.4613533932 -5.45D+01 2.17D-02 1.07D-01 5.3 + 2.29D-03 4.69D-03 + d= 0,ls=0.0,diis 2 -54.5049696100 -4.36D-02 1.40D-03 2.25D-03 5.3 + 4.60D-03 7.81D-03 + d= 0,ls=0.0,diis 3 -54.5073284450 -2.36D-03 1.52D-03 2.45D-04 5.3 + 2.62D-03 7.20D-04 + d= 0,ls=0.0,diis 4 -54.5077880321 -4.60D-04 1.95D-04 6.00D-06 5.4 + 3.23D-04 5.94D-06 + d= 0,ls=0.0,diis 5 -54.5077935136 -5.48D-06 1.78D-05 6.57D-08 5.4 + 7.28D-06 5.71D-09 + d= 0,ls=0.0,diis 6 -54.5077935368 -2.33D-08 1.57D-06 3.64D-10 5.4 + 6.97D-07 6.04D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.507793536841 + One electron energy = -73.977624875993 + Coulomb energy = 26.172905308732 + Exchange-Corr. energy = -6.703073969580 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999435397 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.568255D+01 + MO Center= 1.1D-17, 3.0D-17, 5.1D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001306 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.167213D+00 + MO Center= 1.3D-15, 1.7D-15, -2.3D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.608878 1 N s 3 0.456560 1 N s + 1 -0.250953 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.778613D-01 + MO Center= -4.1D-16, 7.0D-16, -1.7D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.740416 1 N pz 9 0.317162 1 N pz + 4 0.235652 1 N px + + Vector 4 Occ=1.000000D+00 E=-5.778613D-01 + MO Center= -7.2D-16, -3.0D-15, 6.2D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.608535 1 N py 4 0.435407 1 N px + 8 0.260669 1 N py 6 -0.248442 1 N pz + 7 0.186509 1 N px + + Vector 5 Occ=1.000000D+00 E=-5.778613D-01 + MO Center= 2.8D-16, -1.7D-16, -6.6D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.613601 1 N px 5 -0.483149 1 N py + 7 0.262840 1 N px 8 -0.206960 1 N py + + Vector 6 Occ=0.000000D+00 E= 5.880273D-01 + MO Center= 3.9D-15, -1.7D-15, 1.1D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.036694 1 N pz 6 -0.790546 1 N pz + 7 0.350369 1 N px 4 -0.267179 1 N px + + Vector 7 Occ=0.000000D+00 E= 5.880273D-01 + MO Center= 6.5D-15, 3.7D-15, -2.0D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.932063 1 N px 4 -0.710759 1 N px + 8 0.529815 1 N py 5 -0.404019 1 N py + 9 -0.251739 1 N pz 6 0.191967 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.880273D-01 + MO Center= 5.6D-15, -1.1D-14, -3.3D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.957490 1 N py 5 -0.730149 1 N py + 7 -0.470445 1 N px 4 0.358745 1 N px + 9 0.273336 1 N pz 6 -0.208437 1 N pz + + Vector 9 Occ=0.000000D+00 E= 6.725861D-01 + MO Center= -1.6D-14, 9.6D-15, -6.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.025431 1 N s 2 -1.249919 1 N s + 10 -0.338686 1 N dxx 13 -0.338686 1 N dyy + 15 -0.338686 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.676584D+00 + MO Center= -4.4D-16, -3.2D-17, -6.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.251376 1 N dyz 11 0.900011 1 N dxy + 12 -0.707615 1 N dxz 13 -0.200778 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.676584D+00 + MO Center= 1.9D-16, 2.9D-16, -4.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.894926 1 N dzz 13 -0.642317 1 N dyy + 11 -0.596235 1 N dxy 12 -0.299877 1 N dxz + 10 -0.252609 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.676584D+00 + MO Center= 1.4D-17, -6.2D-16, 2.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.248305 1 N dxy 14 -1.060427 1 N dyz + 12 -0.275595 1 N dxz 15 0.267841 1 N dzz + 10 -0.214637 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.676584D+00 + MO Center= -5.6D-16, 3.9D-17, 2.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.348977 1 N dxz 14 0.529443 1 N dyz + 10 -0.465471 1 N dxx 11 0.453155 1 N dxy + 15 0.338344 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.676584D+00 + MO Center= 5.0D-16, 2.9D-16, 1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.811099 1 N dxx 13 -0.726722 1 N dyy + 12 0.716703 1 N dxz 11 0.266213 1 N dxy + 14 -0.170929 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 3.117094D+00 + MO Center= 3.8D-17, 5.4D-16, 9.6D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.613562 1 N s 10 -1.260743 1 N dxx + 13 -1.260743 1 N dyy 15 -1.260743 1 N dzz + 2 1.227372 1 N s 1 -0.432360 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.559057D+01 + MO Center= -3.4D-17, 3.6D-17, -1.1D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.003967 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.833046D-01 + MO Center= -6.9D-18, -9.3D-16, -1.1D-15, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.560115 1 N s 2 0.522262 1 N s + 1 -0.238594 1 N s + + Vector 3 Occ=0.000000D+00 E= 9.716065D-02 + MO Center= 1.3D-15, -1.2D-15, 2.8D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.614292 1 N pz 6 0.454427 1 N pz + 7 0.242850 1 N px 4 0.179651 1 N px + + Vector 4 Occ=0.000000D+00 E= 9.716065D-02 + MO Center= -4.7D-15, -8.8D-16, 3.3D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.612183 1 N px 4 0.452868 1 N px + 9 -0.235552 1 N pz 6 -0.174252 1 N pz + + Vector 5 Occ=0.000000D+00 E= 9.716065D-02 + MO Center= 4.3D-16, -1.3D-15, 5.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.654440 1 N py 5 0.484127 1 N py + + Vector 6 Occ=0.000000D+00 E= 7.437295D-01 + MO Center= -1.4D-13, 1.4D-13, -1.2D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.026850 1 N s 2 -1.258845 1 N s + 10 -0.363876 1 N dxx 13 -0.363876 1 N dyy + 15 -0.363876 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.689813D-01 + MO Center= 1.8D-13, -5.8D-14, 1.0D-13, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.871134 1 N px 7 -0.787616 1 N px + 6 0.495739 1 N pz 9 -0.448211 1 N pz + 5 -0.287044 1 N py 8 0.259525 1 N py + + Vector 8 Occ=0.000000D+00 E= 7.689813D-01 + MO Center= 6.0D-15, -2.4D-14, -2.5D-14, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.734041 1 N pz 5 0.717906 1 N py + 9 -0.663666 1 N pz 8 -0.649078 1 N py + 4 -0.181168 1 N px 7 0.163799 1 N px + + Vector 9 Occ=0.000000D+00 E= 7.689813D-01 + MO Center= -4.3D-14, -5.5D-14, 4.3D-14, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.699459 1 N py 8 -0.632400 1 N py + 6 -0.549958 1 N pz 4 0.543442 1 N px + 9 0.497232 1 N pz 7 -0.491341 1 N px + + Vector 10 Occ=0.000000D+00 E= 1.833739D+00 + MO Center= 1.2D-15, -3.1D-16, -1.8D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.889409 1 N dzz 10 -0.696586 1 N dxx + 12 0.485262 1 N dxz 11 0.347183 1 N dxy + 13 -0.192824 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.833739D+00 + MO Center= -5.7D-16, -3.8D-16, -5.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.273394 1 N dxy 14 0.872862 1 N dyz + 12 0.579866 1 N dxz 15 -0.273239 1 N dzz + 13 0.255319 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.833739D+00 + MO Center= 4.9D-16, 1.9D-15, 7.4D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.208820 1 N dyz 11 -1.079278 1 N dxy + 12 0.433370 1 N dxz 10 -0.233053 1 N dxx + 13 0.192626 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.833739D+00 + MO Center= -1.5D-16, 4.2D-16, 6.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.191506 1 N dxz 13 -0.632060 1 N dyy + 10 0.600142 1 N dxx 11 -0.182843 1 N dxy + 14 -0.159701 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.833739D+00 + MO Center= -4.2D-16, 4.0D-16, 4.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.905970 1 N dxz 14 -0.856913 1 N dyz + 13 0.678990 1 N dyy 15 -0.362821 1 N dzz + 10 -0.316169 1 N dxx 11 -0.244256 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 3.191562D+00 + MO Center= -7.9D-16, -3.0D-17, -1.2D-15, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.578765 1 N s 2 1.257726 1 N s + 10 -1.253734 1 N dxx 13 -1.253734 1 N dyy + 15 -1.253734 1 N dzz 1 -0.432901 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 7 9 8 6 14 + overlap 1.000 0.998 0.944 0.812 0.810 0.708 0.841 0.806 0.998 0.780 + + + alpha 11 12 13 14 15 + beta 10 12 10 13 15 + overlap 0.613 0.882 0.648 0.906 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7536 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.62E-4 2.64E-4 2.67E-4 4.45E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 8.00E-2 8.65E-2 9.00E-2 8.94E-2 8.94E-2 8.94E-2 1.49E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 1.00E-2 1.20E-2 1.60E-2 1.15E-2 1.18E-2 1.24E-2 2.07E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.30E-2 1.50E-2 1.70E-2 1.44E-2 1.47E-2 1.53E-2 2.55E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 4.00E-3 5.75E-3 8.00E-3 7.06E-3 7.34E-3 7.61E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 36 51 60 3.00E-2 3.22E-2 3.60E-2 3.16E-2 3.24E-2 3.36E-2 5.60E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 6.38E-4 6.40E-4 6.43E-4 4.94E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 2.50E-4 1.00E-3 4.91E-5 5.13E-5 5.41E-5 9.02E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.07E-3 1.07E-3 1.07E-3 8.95E-5 0.0 0.0 0.0 +dft:diis 6 6 6 1.00E-3 2.50E-3 3.00E-3 3.82E-3 3.82E-3 3.82E-3 6.37E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 8.10E-2 8.77E-2 9.20E-2 9.01E-2 9.01E-2 9.01E-2 1.50E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.75E-3 3.00E-3 2.27E-3 2.33E-3 2.35E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 4.50E-3 5.00E-3 5.07E-3 5.08E-3 5.09E-3 5.09E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 T T F F F 1.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Filatov Thiel 1997 Method C Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 5.4 + Time prior to 1st pass: 5.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5167511030 -5.45D+01 2.39D-02 1.32D-01 5.4 + 2.90D-03 5.62D-03 + d= 0,ls=0.0,diis 2 -54.5721635396 -5.54D-02 1.60D-03 1.86D-03 5.4 + 5.79D-03 1.23D-02 + d= 0,ls=0.0,diis 3 -54.5763635156 -4.20D-03 2.20D-03 4.17D-04 5.5 + 4.85D-03 2.00D-03 + d= 0,ls=0.0,diis 4 -54.5777533161 -1.39D-03 5.09D-04 2.55D-05 5.5 + 1.44D-03 1.00D-04 + d= 0,ls=0.0,diis 5 -54.5778195852 -6.63D-05 6.86D-05 1.80D-07 5.5 + 2.20D-04 7.85D-06 + Resetting Diis + d= 0,ls=0.0,diis 6 -54.5778217100 -2.12D-06 9.44D-06 1.68D-08 5.5 + 1.70D-05 1.12D-07 + d= 0,ls=0.0,diis 7 -54.5778217278 -1.78D-08 1.90D-07 1.28D-11 5.5 + 3.61D-06 6.11D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.577821727793 + One electron energy = -74.036500184164 + Coulomb energy = 26.254119616240 + Exchange-Corr. energy = -6.795441159869 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999499151 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.566597D+01 + MO Center= 2.1D-15, -5.8D-16, 1.1D-15, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001473 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.198150D+00 + MO Center= -7.5D-13, 2.2D-13, -2.5D-13, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.632334 1 N s 3 0.431561 1 N s + 1 -0.252932 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.977903D-01 + MO Center= 5.1D-14, -3.7D-13, 8.6D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.772755 1 N py 8 0.306503 1 N py + 6 -0.185389 1 N pz + + Vector 4 Occ=1.000000D+00 E=-5.977903D-01 + MO Center= 1.3D-13, 1.1D-13, 3.1D-13, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.768918 1 N pz 9 0.304981 1 N pz + 5 0.201381 1 N py + + Vector 5 Occ=1.000000D+00 E=-5.977903D-01 + MO Center= 8.3D-13, 1.1D-13, -1.3D-13, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.786501 1 N px 7 0.311955 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.840675D-01 + MO Center= -4.0D-13, 2.8D-12, -6.1D-13, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.072265 1 N py 5 -0.800010 1 N py + 9 -0.230191 1 N pz 6 0.171744 1 N pz + 7 -0.150699 1 N px + + Vector 7 Occ=0.000000D+00 E= 5.840675D-01 + MO Center= -3.9D-13, -5.9D-13, -2.4D-12, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.066766 1 N pz 6 -0.795908 1 N pz + 8 0.250992 1 N py 5 -0.187264 1 N py + 7 0.156405 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.840675D-01 + MO Center= -5.1D-12, -5.3D-13, 8.7D-13, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.085485 1 N px 4 -0.809874 1 N px + 9 -0.185665 1 N pz + + Vector 9 Occ=0.000000D+00 E= 6.645166D-01 + MO Center= 5.6D-12, -1.8D-12, 2.2D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.026826 1 N s 2 -1.244531 1 N s + 10 -0.334319 1 N dxx 13 -0.334319 1 N dyy + 15 -0.334319 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.667041D+00 + MO Center= 3.4D-15, -4.2D-15, 1.5D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.675333 1 N dyz 11 0.339679 1 N dxy + 13 0.155199 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.667041D+00 + MO Center= 1.2D-14, -4.2D-14, 6.0D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.944091 1 N dyy 15 -0.647954 1 N dzz + 11 -0.407165 1 N dxy 10 -0.296138 1 N dxx + 14 -0.185628 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.667041D+00 + MO Center= -4.3D-14, -1.8D-15, 1.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.389558 1 N dxz 11 -0.788630 1 N dxy + 10 0.357012 1 N dxx 14 0.254292 1 N dyz + 13 -0.184718 1 N dyy 15 -0.172294 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.667041D+00 + MO Center= -1.1D-14, -1.7D-14, -9.9D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.425244 1 N dxy 12 0.890745 1 N dxz + 14 -0.300318 1 N dyz 13 0.159029 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.667041D+00 + MO Center= 1.3D-13, 1.6D-14, 4.3D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.883347 1 N dxx 15 -0.724622 1 N dzz + 12 -0.518971 1 N dxz 11 0.256079 1 N dxy + 13 -0.158726 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 3.131578D+00 + MO Center= -9.8D-14, 3.3D-14, -4.8D-14, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.618680 1 N s 10 -1.261900 1 N dxx + 13 -1.261900 1 N dyy 15 -1.261900 1 N dzz + 2 1.220968 1 N s 1 -0.430985 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.558479D+01 + MO Center= 5.4D-16, 8.0D-17, -2.8D-16, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.003928 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.697296D-01 + MO Center= 2.6D-13, 5.6D-15, -8.2D-14, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.598437 1 N s 2 0.451968 1 N s + 1 -0.228409 1 N s + + Vector 3 Occ=0.000000D+00 E= 8.589240D-02 + MO Center= -4.0D-13, 1.3D-14, 3.1D-14, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.681740 1 N px 4 0.462529 1 N px + + Vector 4 Occ=0.000000D+00 E= 8.589240D-02 + MO Center= 2.0D-14, 3.0D-14, 1.0D-14, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.651530 1 N py 5 0.442033 1 N py + 9 0.209572 1 N pz + + Vector 5 Occ=0.000000D+00 E= 8.589240D-02 + MO Center= 1.3D-14, 2.5D-15, 6.6D-14, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.649575 1 N pz 6 0.440706 1 N pz + 8 -0.207511 1 N py + + Vector 6 Occ=0.000000D+00 E= 7.854081D-01 + MO Center= 5.5D-12, 8.7D-14, -3.0D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.997581 1 N s 2 -1.283019 1 N s + 10 -0.357179 1 N dxx 13 -0.357179 1 N dyy + 15 -0.357179 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 8.043103D-01 + MO Center= -2.7D-13, -1.7D-12, 6.7D-13, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.972000 1 N py 8 -0.854239 1 N py + 6 -0.377578 1 N pz 9 0.331833 1 N pz + 4 0.154301 1 N px + + Vector 8 Occ=0.000000D+00 E= 8.043103D-01 + MO Center= -3.5D-13, 1.2D-12, 3.0D-12, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.970721 1 N pz 9 -0.853115 1 N pz + 5 0.395041 1 N py 8 -0.347181 1 N py + + Vector 9 Occ=0.000000D+00 E= 8.043103D-01 + MO Center= -4.7D-12, 4.7D-13, -7.4D-13, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.036605 1 N px 7 -0.911016 1 N px + 6 0.162152 1 N pz + + Vector 10 Occ=0.000000D+00 E= 1.781623D+00 + MO Center= -2.9D-14, -7.7D-15, -9.6D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.934739 1 N dxx 12 0.585843 1 N dxz + 13 -0.499359 1 N dyy 15 -0.435379 1 N dzz + 14 -0.176006 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.781623D+00 + MO Center= -1.3D-14, -8.1D-15, -6.4D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.371561 1 N dxz 11 0.912030 1 N dxy + 10 -0.301036 1 N dxx 13 0.160394 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.781623D+00 + MO Center= -2.4D-14, -3.2D-14, 2.2D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.381898 1 N dxy 12 -0.872458 1 N dxz + 14 -0.509520 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.781623D+00 + MO Center= -1.7D-15, -3.7D-14, -1.1D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.607411 1 N dyz 11 0.469021 1 N dxy + 13 -0.249296 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.781623D+00 + MO Center= -3.0D-15, -2.9D-14, 2.0D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.877780 1 N dzz 13 0.804191 1 N dyy + 14 0.332984 1 N dyz 11 0.195119 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 3.090228D+00 + MO Center= 1.7D-14, -1.7D-14, -1.5D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.601841 1 N s 2 1.260521 1 N s + 10 -1.255560 1 N dxx 13 -1.255560 1 N dyy + 15 -1.255560 1 N dzz 1 -0.437479 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 7 8 9 6 13 + overlap 1.000 0.993 0.795 0.792 0.931 0.888 0.897 0.870 0.994 0.914 + + + alpha 11 12 13 14 15 + beta 14 12 11 10 15 + overlap 0.823 0.761 0.864 0.718 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7631 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 0.0 7.50E-4 1.00E-3 3.12E-4 3.14E-4 3.16E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.77E-2 1.90E-2 1.94E-2 1.94E-2 1.94E-2 1.94E-2 0.0 0.0 0.0 +dft: xc 7 7 7 7.30E-2 7.67E-2 8.00E-2 8.34E-2 8.34E-2 8.34E-2 1.19E-2 0.0 0.0 0.0 +dft:xcrho 42 59 77 1.20E-2 1.37E-2 1.60E-2 1.32E-2 1.37E-2 1.44E-2 1.87E-4 0.0 0.0 0.0 +dft:tabcd 42 59 77 1.30E-2 1.35E-2 1.40E-2 1.34E-2 1.37E-2 1.41E-2 1.83E-4 0.0 0.0 0.0 +dft:ebf 42 59 77 5.00E-3 7.75E-3 1.00E-2 8.35E-3 8.55E-3 8.93E-3 1.16E-4 0.0 0.0 0.0 +dft:excf 42 59 77 2.00E-2 2.05E-2 2.10E-2 2.01E-2 2.09E-2 2.12E-2 2.75E-4 0.0 0.0 0.0 +dft:diag 15 15 15 0.0 0.0 0.0 7.33E-4 7.36E-4 7.38E-4 4.92E-5 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 5.08E-5 5.29E-5 5.53E-5 7.90E-6 0.0 0.0 0.0 +dft:bld12 14 14 14 1.00E-3 1.75E-3 2.00E-3 1.27E-3 1.28E-3 1.28E-3 9.12E-5 0.0 0.0 0.0 +dft:diis 7 7 7 3.00E-3 4.25E-3 5.00E-3 4.74E-3 4.75E-3 4.75E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 7 7 7 7.50E-2 7.85E-2 8.20E-2 8.42E-2 8.42E-2 8.42E-2 1.20E-2 0.0 0.0 0.0 +dft:dgemm 106 106 106 1.00E-3 1.00E-3 1.00E-3 2.62E-3 2.70E-3 2.73E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.50E-3 5.00E-3 4.79E-3 4.80E-3 4.81E-3 4.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.10D+02 + with a timing overhead of 2.05D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 5.5 + Time prior to 1st pass: 5.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5182109309 -5.45D+01 2.19D-02 1.10D-01 5.6 + 2.59D-03 5.27D-03 + d= 0,ls=0.0,diis 2 -54.5637082995 -4.55D-02 1.56D-03 2.40D-03 5.6 + 4.53D-03 7.67D-03 + d= 0,ls=0.0,diis 3 -54.5661132179 -2.40D-03 1.59D-03 2.67D-04 5.6 + 2.63D-03 7.80D-04 + d= 0,ls=0.0,diis 4 -54.5666081491 -4.95D-04 2.18D-04 7.12D-06 5.6 + 3.73D-04 8.46D-06 + d= 0,ls=0.0,diis 5 -54.5666153863 -7.24D-06 1.81D-05 7.27D-08 5.6 + 8.78D-06 7.34D-09 + d= 0,ls=0.0,diis 6 -54.5666154121 -2.57D-08 1.87D-06 5.20D-10 5.6 + 8.07D-07 7.56D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.566615412085 + One electron energy = -74.004948476164 + Coulomb energy = 26.206286362324 + Exchange-Corr. energy = -6.767953298245 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999446045 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.567991D+01 + MO Center= -1.3D-17, -1.2D-17, -1.3D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001332 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.185036D+00 + MO Center= -3.1D-16, -2.8D-16, -1.6D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.610048 1 N s 3 0.449222 1 N s + 1 -0.250390 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.926156D-01 + MO Center= 7.2D-17, -1.6D-16, 1.2D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.691678 1 N px 5 -0.317987 1 N py + 7 0.292539 1 N px 6 0.214394 1 N pz + + Vector 4 Occ=1.000000D+00 E=-5.926156D-01 + MO Center= -7.3D-18, 4.2D-16, 1.7D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.712146 1 N py 8 0.301195 1 N py + 4 0.256251 1 N px 6 0.229530 1 N pz + + Vector 5 Occ=1.000000D+00 E=-5.926156D-01 + MO Center= 8.0D-17, -2.1D-16, -5.0D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.725845 1 N pz 9 0.306989 1 N pz + 4 -0.285335 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.834049D-01 + MO Center= -3.2D-16, 1.2D-16, 5.2D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.003565 1 N px 4 -0.762492 1 N px + 8 -0.378370 1 N py 5 0.287479 1 N py + 9 -0.254330 1 N pz 6 0.193236 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.834049D-01 + MO Center= -1.9D-17, 1.2D-16, -1.9D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.861484 1 N pz 8 -0.686437 1 N py + 6 -0.654542 1 N pz 5 0.521543 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.834049D-01 + MO Center= -1.3D-15, -2.1D-15, -1.8D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.775003 1 N py 9 0.638866 1 N pz + 5 -0.588835 1 N py 6 -0.485400 1 N pz + 7 0.454102 1 N px 4 -0.345019 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.653814D-01 + MO Center= 1.5D-15, 1.9D-15, 1.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.024913 1 N s 2 -1.249671 1 N s + 10 -0.337396 1 N dxx 13 -0.337396 1 N dyy + 15 -0.337396 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.656730D+00 + MO Center= 3.1D-16, -1.7D-16, 5.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.054212 1 N dxy 10 -0.650527 1 N dxx + 12 -0.581731 1 N dxz 15 0.549065 1 N dzz + 14 0.283410 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.656730D+00 + MO Center= 5.5D-17, 3.1D-17, 3.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.168091 1 N dyz 11 0.865222 1 N dxy + 12 0.495990 1 N dxz 10 0.453339 1 N dxx + 15 -0.304770 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.656730D+00 + MO Center= -1.5D-16, -1.2D-16, 2.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.015988 1 N dyz 11 0.967777 1 N dxy + 15 -0.568292 1 N dzz 13 0.329778 1 N dyy + 10 0.238514 1 N dxx 12 -0.232337 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.656730D+00 + MO Center= 2.6D-16, -8.0D-17, 3.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.482097 1 N dxz 14 -0.563252 1 N dyz + 11 0.352920 1 N dxy 15 0.340362 1 N dzz + 10 -0.229436 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.656730D+00 + MO Center= -3.1D-17, -1.9D-17, 2.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.920095 1 N dyy 10 -0.511633 1 N dxx + 14 0.453603 1 N dyz 15 -0.408462 1 N dzz + 12 0.406191 1 N dxz 11 -0.280862 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 3.107067D+00 + MO Center= 1.2D-17, -1.9D-17, -1.6D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.616270 1 N s 10 -1.261061 1 N dxx + 13 -1.261061 1 N dyy 15 -1.261061 1 N dzz + 2 1.227043 1 N s 1 -0.432639 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.558814D+01 + MO Center= 3.6D-18, 1.1D-17, 1.2D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004114 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.912445D-01 + MO Center= 4.0D-16, 4.5D-16, 3.8D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.551079 1 N s 2 0.522430 1 N s + 1 -0.237468 1 N s + + Vector 3 Occ=0.000000D+00 E= 9.341045D-02 + MO Center= -7.9D-16, -1.5D-16, -2.6D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.610729 1 N px 4 0.456052 1 N px + 9 0.208013 1 N pz 6 0.155331 1 N pz + + Vector 4 Occ=0.000000D+00 E= 9.341045D-02 + MO Center= 1.9D-16, -2.9D-16, -3.7D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.477550 1 N pz 8 0.381292 1 N py + 6 0.356603 1 N pz 5 0.284723 1 N py + 7 -0.248109 1 N px 4 -0.185271 1 N px + + Vector 5 Occ=0.000000D+00 E= 9.341045D-02 + MO Center= -4.4D-17, -1.6D-16, 1.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.520458 1 N py 9 -0.404564 1 N pz + 5 0.388643 1 N py 6 -0.302102 1 N pz + + Vector 6 Occ=0.000000D+00 E= 7.432751D-01 + MO Center= 2.2D-15, 3.1D-15, 1.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.030122 1 N s 2 -1.256031 1 N s + 10 -0.365329 1 N dxx 13 -0.365329 1 N dyy + 15 -0.365329 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.709710D-01 + MO Center= -1.3D-15, 4.0D-16, -6.4D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.894127 1 N px 7 -0.810913 1 N px + 6 0.456704 1 N pz 9 -0.414200 1 N pz + 5 -0.276186 1 N py 8 0.250482 1 N py + + Vector 8 Occ=0.000000D+00 E= 7.709710D-01 + MO Center= -4.0D-16, -1.8D-16, 6.6D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.862908 1 N pz 9 -0.782600 1 N pz + 4 -0.521288 1 N px 7 0.472773 1 N px + 5 -0.260706 1 N py 8 0.236443 1 N py + + Vector 9 Occ=0.000000D+00 E= 7.709710D-01 + MO Center= -3.7D-16, -3.1D-15, -1.2D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.969574 1 N py 8 -0.879338 1 N py + 6 0.362119 1 N pz 9 -0.328418 1 N pz + + Vector 10 Occ=0.000000D+00 E= 1.822119D+00 + MO Center= 2.4D-16, -2.9D-16, -5.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.839951 1 N dyy 10 -0.709927 1 N dxx + 11 -0.573955 1 N dxy 12 0.457344 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.822119D+00 + MO Center= 2.5D-16, 1.1D-16, -4.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.959404 1 N dzz 10 -0.598562 1 N dxx + 14 0.386018 1 N dyz 13 -0.360842 1 N dyy + 12 -0.164107 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.822119D+00 + MO Center= 1.2D-16, -9.6D-17, 1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.307559 1 N dyz 11 0.870503 1 N dxy + 12 -0.528352 1 N dxz 13 0.278807 1 N dyy + 15 -0.210396 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.822119D+00 + MO Center= 5.9D-17, 4.6D-17, 8.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.040735 1 N dyz 12 0.952685 1 N dxz + 11 -0.767952 1 N dxy 10 0.347187 1 N dxx + 13 -0.293902 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.822119D+00 + MO Center= 5.9D-17, -2.5D-16, -1.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.255843 1 N dxz 11 1.147551 1 N dxy + 14 -0.222666 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 3.194921D+00 + MO Center= 1.8D-17, 1.3D-17, 1.1D-17, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.577738 1 N s 2 1.260461 1 N s + 10 -1.253293 1 N dxx 13 -1.253293 1 N dyy + 15 -1.253293 1 N dzz 1 -0.433276 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 8 9 6 11 + overlap 1.000 0.998 0.772 0.579 0.671 0.734 0.782 0.857 0.998 0.627 + + + alpha 11 12 13 14 15 + beta 12 11 14 10 15 + overlap 0.667 0.681 0.844 0.922 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7536 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.61E-4 2.64E-4 2.67E-4 4.45E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 6 6 6 6.50E-2 6.67E-2 7.00E-2 7.05E-2 7.05E-2 7.05E-2 1.17E-2 0.0 0.0 0.0 +dft:xcrho 42 51 60 9.00E-3 1.05E-2 1.30E-2 1.13E-2 1.18E-2 1.22E-2 2.03E-4 0.0 0.0 0.0 +dft:tabcd 42 51 60 1.20E-2 1.47E-2 1.60E-2 1.47E-2 1.51E-2 1.58E-2 2.64E-4 0.0 0.0 0.0 +dft:ebf 42 51 60 7.00E-3 8.00E-3 9.00E-3 6.87E-3 7.33E-3 7.57E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 42 51 60 1.30E-2 1.40E-2 1.50E-2 1.31E-2 1.36E-2 1.41E-2 2.35E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.12E-4 6.14E-4 6.16E-4 4.74E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.41E-5 4.66E-5 4.98E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 9.99E-4 1.00E-3 1.08E-3 1.08E-3 1.08E-3 9.02E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.50E-3 3.00E-3 3.81E-3 3.81E-3 3.81E-3 6.35E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 6.60E-2 6.85E-2 7.20E-2 7.12E-2 7.12E-2 7.12E-2 1.19E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.00E-3 2.00E-3 2.26E-3 2.32E-3 2.35E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.50E-3 6.00E-3 5.52E-3 5.53E-3 5.54E-3 5.54E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.30E-2 9.75E-2 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 +dft:total 1 1 1 9.90E-2 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + csogga11 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F T F F F 1.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + SOGGA11 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 5.6 + Time prior to 1st pass: 5.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.9314649473 -5.49D+01 2.47D-02 1.41D-01 5.7 + 3.75D-03 1.29D-02 + d= 0,ls=0.0,diis 2 -54.9876757605 -5.62D-02 9.10D-04 1.50D-03 5.7 + 5.60D-03 8.32D-03 + d= 0,ls=0.0,diis 3 -54.9904339096 -2.76D-03 1.66D-03 2.66D-04 5.7 + 2.80D-03 7.68D-04 + d= 0,ls=0.0,diis 4 -54.9909246308 -4.91D-04 1.48D-04 3.39D-06 5.7 + 1.30D-04 2.18D-06 + d= 0,ls=0.0,diis 5 -54.9909265505 -1.92D-06 1.32D-05 3.30D-08 5.7 + 5.74D-06 1.24D-09 + d= 0,ls=0.0,diis 6 -54.9909265638 -1.34D-08 1.33D-06 3.66D-10 5.7 + 6.76D-07 4.50D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.990926563841 + One electron energy = -74.117762628003 + Coulomb energy = 26.347002415008 + Exchange-Corr. energy = -7.220166350846 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999482941 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.577276D+01 + MO Center= -3.1D-19, 1.5D-18, 1.5D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002370 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.194237D+00 + MO Center= -3.8D-16, -1.6D-16, -2.5D-16, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623605 1 N s 3 0.423933 1 N s + 1 -0.248968 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.919737D-01 + MO Center= 2.4D-16, -1.7D-16, -9.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.672887 1 N px 6 -0.389674 1 N pz + 7 0.272080 1 N px 5 -0.185481 1 N py + 9 -0.157564 1 N pz + + Vector 4 Occ=1.000000D+00 E=-5.919737D-01 + MO Center= 2.4D-16, 1.2D-16, 3.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.536273 1 N pz 4 0.424598 1 N px + 5 0.413707 1 N py 9 0.216841 1 N pz + 7 0.171685 1 N px 8 0.167282 1 N py + + Vector 5 Occ=1.000000D+00 E=-5.919737D-01 + MO Center= 6.4D-17, 6.8D-17, -3.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.658383 1 N py 6 -0.446756 1 N pz + 8 0.266216 1 N py 9 -0.180645 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.867610D-01 + MO Center= -1.2D-15, -3.4D-16, 8.8D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.074710 1 N px 4 -0.806181 1 N px + 8 0.254777 1 N py 5 -0.191118 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.867610D-01 + MO Center= 2.0D-16, -9.9D-16, -1.2D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.834090 1 N pz 8 0.713898 1 N py + 6 -0.625683 1 N pz 5 -0.535522 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.867610D-01 + MO Center= -3.4D-17, 3.0D-16, -2.7D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.804884 1 N py 9 -0.724022 1 N pz + 5 -0.603774 1 N py 6 0.543116 1 N pz + 7 -0.224397 1 N px 4 0.168328 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.644905D-01 + MO Center= 1.0D-15, 9.1D-16, 1.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.052167 1 N s 2 -1.225357 1 N s + 10 -0.354576 1 N dxx 13 -0.354576 1 N dyy + 15 -0.354576 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.657339D+00 + MO Center= 2.6D-16, -3.3D-16, 2.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.184286 1 N dxz 14 -1.161545 1 N dyz + 11 -0.253680 1 N dxy 13 0.244005 1 N dyy + 10 -0.158438 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.657339D+00 + MO Center= -2.1D-17, 1.5D-16, -5.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.966342 1 N dxy 13 0.629191 1 N dyy + 12 -0.617512 1 N dxz 10 -0.602133 1 N dxx + 14 -0.408050 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.657339D+00 + MO Center= 1.7D-16, 1.2D-16, 3.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.846824 1 N dzz 10 -0.752497 1 N dxx + 11 -0.430222 1 N dxy 14 0.402101 1 N dyz + 12 0.262118 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.657339D+00 + MO Center= 2.2D-17, 6.3D-17, -3.9D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.118955 1 N dxy 12 1.048815 1 N dxz + 14 0.799101 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.657339D+00 + MO Center= -1.8D-17, -8.6D-17, 9.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.827079 1 N dyz 11 -0.751451 1 N dxy + 13 0.731145 1 N dyy 15 -0.523778 1 N dzz + 12 0.217777 1 N dxz 10 -0.207366 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 3.131520D+00 + MO Center= -2.1D-17, -3.9D-18, -4.1D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.588476 1 N s 10 -1.256260 1 N dxx + 13 -1.256260 1 N dyy 15 -1.256260 1 N dzz + 2 1.244609 1 N s 1 -0.431624 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.568760D+01 + MO Center= 3.8D-18, 2.4D-17, 1.5D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.005072 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.025801D-01 + MO Center= 1.9D-16, 2.1D-16, 2.5D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.553297 1 N s 2 0.525730 1 N s + 1 -0.237140 1 N s + + Vector 3 Occ=0.000000D+00 E= 7.407648D-02 + MO Center= -1.9D-16, 1.3D-17, -5.3D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.655480 1 N pz 6 0.438147 1 N pz + 7 0.209286 1 N px + + Vector 4 Occ=0.000000D+00 E= 7.407648D-02 + MO Center= -3.1D-16, -5.1D-16, 7.4D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.593463 1 N py 5 0.396692 1 N py + 7 0.337112 1 N px 4 0.225338 1 N px + + Vector 5 Occ=0.000000D+00 E= 7.407648D-02 + MO Center= 2.7D-17, -6.1D-18, -1.8D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.562504 1 N px 4 0.375998 1 N px + 8 -0.348219 1 N py 5 -0.232762 1 N py + 9 -0.190233 1 N pz + + Vector 6 Occ=0.000000D+00 E= 6.976707D-01 + MO Center= -7.6D-16, 7.4D-18, 1.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.058019 1 N s 2 -1.233249 1 N s + 10 -0.387466 1 N dxx 13 -0.387466 1 N dyy + 15 -0.387466 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.363483D-01 + MO Center= -7.6D-17, 3.2D-16, -1.4D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.027545 1 N pz 9 -0.898697 1 N pz + 5 -0.240129 1 N py 8 0.210018 1 N py + + Vector 8 Occ=0.000000D+00 E= 7.363483D-01 + MO Center= 7.5D-16, 2.4D-16, 1.4D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.011618 1 N px 7 -0.884767 1 N px + 5 0.301422 1 N py 8 -0.263626 1 N py + + Vector 9 Occ=0.000000D+00 E= 7.363483D-01 + MO Center= 1.4D-16, -3.5D-16, -6.4D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.983178 1 N py 8 -0.859893 1 N py + 4 -0.300234 1 N px 7 0.262586 1 N px + 6 0.241613 1 N pz 9 -0.211316 1 N pz + + Vector 10 Occ=0.000000D+00 E= 1.820768D+00 + MO Center= -1.8D-16, 5.3D-18, 1.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.990870 1 N dzz 10 -0.569175 1 N dxx + 13 -0.421695 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.820768D+00 + MO Center= -9.2D-17, 9.5D-17, -3.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.809666 1 N dyy 10 0.764237 1 N dxx + 12 0.718045 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.820768D+00 + MO Center= -1.1D-16, -8.9D-17, -1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.484065 1 N dxz 14 0.458214 1 N dyz + 13 0.378296 1 N dyy 11 0.339951 1 N dxy + 10 -0.292468 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.820768D+00 + MO Center= 8.8D-17, -6.3D-17, -2.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.286771 1 N dyz 11 1.005712 1 N dxy + 12 -0.512121 1 N dxz 13 -0.153155 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.820768D+00 + MO Center= -4.3D-17, 4.1D-17, 3.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.368328 1 N dxy 14 -1.058491 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 3.211462D+00 + MO Center= -6.4D-19, 1.7D-18, -1.2D-18, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.540362 1 N s 2 1.281373 1 N s + 10 -1.246624 1 N dxx 13 -1.246624 1 N dyy + 15 -1.246624 1 N dzz 1 -0.431798 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 8 9 7 6 13 + overlap 1.000 0.997 0.881 0.736 0.689 0.933 0.757 0.760 0.997 0.823 + + + alpha 11 12 13 14 15 + beta 11 10 12 14 15 + overlap 0.806 0.867 0.750 0.619 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7550 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.59E-4 2.63E-4 2.66E-4 4.43E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.87E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 6 6 6 5.80E-2 6.05E-2 6.30E-2 6.44E-2 6.44E-2 6.44E-2 1.07E-2 0.0 0.0 0.0 +dft:xcrho 42 51 60 1.10E-2 1.12E-2 1.20E-2 1.16E-2 1.18E-2 1.21E-2 2.02E-4 0.0 0.0 0.0 +dft:tabcd 42 51 60 1.40E-2 1.42E-2 1.50E-2 1.47E-2 1.53E-2 1.56E-2 2.60E-4 0.0 0.0 0.0 +dft:ebf 42 51 60 6.00E-3 6.75E-3 7.00E-3 7.25E-3 7.38E-3 7.64E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 42 51 60 8.00E-3 8.50E-3 1.00E-2 7.74E-3 7.97E-3 8.21E-3 1.37E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 7.50E-4 1.00E-3 6.13E-4 6.14E-4 6.16E-4 4.74E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.20E-5 4.39E-5 4.67E-5 7.79E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.08E-3 1.09E-3 1.09E-3 9.06E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 3.82E-3 3.82E-3 3.82E-3 6.37E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 5.90E-2 6.15E-2 6.40E-2 6.51E-2 6.51E-2 6.51E-2 1.08E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.75E-3 2.00E-3 2.27E-3 2.35E-3 2.38E-3 2.61E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.00E-3 5.00E-3 4.92E-3 4.94E-3 4.94E-3 4.94E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.90E-2 9.25E-2 9.60E-2 9.82E-2 9.82E-2 9.82E-2 9.82E-2 0.0 0.0 0.0 +dft:total 1 1 1 9.40E-2 9.85E-2 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + csogga11-x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F T F F F 1.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + SOGGA11-X Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 5.7 + Time prior to 1st pass: 5.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.8471862629 -5.48D+01 2.12D-02 1.13D-01 5.8 + 2.74D-03 2.30D-02 + d= 0,ls=0.0,diis 2 -54.8924495166 -4.53D-02 2.20D-03 2.76D-03 5.8 + 4.21D-03 7.24D-03 + d= 0,ls=0.0,diis 3 -54.8949268587 -2.48D-03 1.77D-03 3.28D-04 5.8 + 2.48D-03 7.94D-04 + d= 0,ls=0.0,diis 4 -54.8954282655 -5.01D-04 1.62D-04 4.80D-06 5.8 + 3.00D-04 6.52D-06 + d= 0,ls=0.0,diis 5 -54.8954329571 -4.69D-06 1.03D-05 2.92D-08 5.8 + 6.95D-06 6.27D-09 + d= 0,ls=0.0,diis 6 -54.8954329673 -1.03D-08 1.55D-06 4.98D-10 5.8 + 9.48D-07 7.66D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.895432967305 + One electron energy = -74.022665088301 + Coulomb energy = 26.234740552645 + Exchange-Corr. energy = -7.107508431649 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999443896 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.575523D+01 + MO Center= -1.0D-17, -1.0D-17, 3.5D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.003356 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.195358D+00 + MO Center= 7.8D-17, 2.3D-17, 3.6D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.617453 1 N s 3 0.435364 1 N s + 1 -0.247960 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.841372D-01 + MO Center= -1.6D-16, 1.0D-16, -1.2D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.728460 1 N py 8 0.308776 1 N py + 4 -0.252497 1 N px 6 -0.174411 1 N pz + + Vector 4 Occ=1.000000D+00 E=-5.841372D-01 + MO Center= 2.0D-16, -5.1D-18, 3.2D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.746737 1 N px 7 0.316524 1 N px + 5 0.259245 1 N py + + Vector 5 Occ=1.000000D+00 E=-5.841372D-01 + MO Center= 2.3D-17, -1.3D-16, 3.4D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.770977 1 N pz 9 0.326798 1 N pz + 5 0.164214 1 N py + + Vector 6 Occ=0.000000D+00 E= 6.152049D-01 + MO Center= -1.7D-15, -4.5D-16, -1.5D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.066375 1 N px 4 -0.810727 1 N px + 8 0.269377 1 N py 5 -0.204798 1 N py + + Vector 7 Occ=0.000000D+00 E= 6.152049D-01 + MO Center= 4.1D-16, -9.8D-16, -1.3D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.862736 1 N pz 6 -0.655907 1 N pz + 8 0.649326 1 N py 5 -0.493660 1 N py + 7 -0.220631 1 N px 4 0.167738 1 N px + + Vector 8 Occ=0.000000D+00 E= 6.152049D-01 + MO Center= 1.9D-16, -6.3D-16, 5.0D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.848780 1 N py 9 -0.682208 1 N pz + 5 -0.645297 1 N py 6 0.518658 1 N pz + 7 -0.169650 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.883922D-01 + MO Center= 1.3D-15, 2.2D-15, 9.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.009899 1 N s 2 -1.259116 1 N s + 10 -0.323441 1 N dxx 13 -0.323441 1 N dyy + 15 -0.323441 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.650287D+00 + MO Center= -1.0D-16, 7.3D-17, 1.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.279594 1 N dxz 14 0.684760 1 N dyz + 11 0.628042 1 N dxy 10 -0.393748 1 N dxx + 13 0.289330 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.650287D+00 + MO Center= 8.1D-17, -2.5D-16, -8.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.334114 1 N dyz 12 -0.962902 1 N dxz + 13 0.262623 1 N dyy 11 0.256780 1 N dxy + 15 -0.202218 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.650287D+00 + MO Center= 8.5D-18, -3.0D-17, 3.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.824126 1 N dyz 13 0.786368 1 N dyy + 10 -0.544294 1 N dxx 11 0.439434 1 N dxy + 12 -0.425737 1 N dxz 15 -0.242075 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.650287D+00 + MO Center= -2.6D-16, 1.6D-16, -2.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.403770 1 N dxy 13 -0.467719 1 N dyy + 15 0.432224 1 N dzz 12 -0.398175 1 N dxz + 14 -0.239186 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.650287D+00 + MO Center= 5.8D-17, 3.1D-17, 5.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.838324 1 N dzz 10 -0.737427 1 N dxx + 11 -0.613152 1 N dxy 12 -0.309294 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 3.124047D+00 + MO Center= 2.9D-17, -1.4D-17, -5.1D-18, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.638619 1 N s 10 -1.264650 1 N dxx + 13 -1.264650 1 N dyy 15 -1.264650 1 N dzz + 2 1.213572 1 N s 1 -0.429182 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.566454D+01 + MO Center= 6.9D-19, -5.0D-18, 1.7D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.006063 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.052148D-01 + MO Center= 3.1D-16, 3.8D-16, 3.0D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.545678 1 N s 2 0.523273 1 N s + 1 -0.234858 1 N s + + Vector 3 Occ=0.000000D+00 E= 8.286842D-02 + MO Center= -2.9D-16, -9.1D-17, 1.1D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.620787 1 N px 4 0.428343 1 N px + 9 -0.257133 1 N pz 6 -0.177422 1 N pz + + Vector 4 Occ=0.000000D+00 E= 8.286842D-02 + MO Center= -1.2D-16, 1.3D-16, -2.3D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.539313 1 N pz 6 0.372126 1 N pz + 8 -0.309181 1 N py 7 0.276201 1 N px + 5 -0.213335 1 N py 4 0.190579 1 N px + + Vector 5 Occ=0.000000D+00 E= 8.286842D-02 + MO Center= -7.2D-17, -6.0D-16, -3.3D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.596574 1 N py 5 0.411636 1 N py + 9 0.325212 1 N pz 6 0.224396 1 N pz + + Vector 6 Occ=0.000000D+00 E= 7.412512D-01 + MO Center= 1.5D-16, 2.2D-15, 5.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.023884 1 N s 2 -1.260827 1 N s + 10 -0.359594 1 N dxx 13 -0.359594 1 N dyy + 15 -0.359594 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.712648D-01 + MO Center= 7.9D-17, 1.5D-19, -2.1D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.011004 1 N px 7 -0.893420 1 N px + 6 -0.290395 1 N pz 9 0.256621 1 N pz + + Vector 8 Occ=0.000000D+00 E= 7.712648D-01 + MO Center= 2.1D-16, -6.1D-16, 7.1D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.785018 1 N pz 9 -0.693717 1 N pz + 5 -0.660549 1 N py 8 0.583724 1 N py + 4 0.232357 1 N px 7 -0.205333 1 N px + + Vector 9 Occ=0.000000D+00 E= 7.712648D-01 + MO Center= -2.9D-16, -1.5D-15, -1.1D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.818616 1 N py 8 -0.723408 1 N py + 6 0.637169 1 N pz 9 -0.563064 1 N pz + 4 0.174500 1 N px 7 -0.154205 1 N px + + Vector 10 Occ=0.000000D+00 E= 1.808151D+00 + MO Center= -6.9D-18, 2.2D-16, -6.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.021395 1 N dxy 13 -0.774577 1 N dyy + 15 0.424545 1 N dzz 10 0.350032 1 N dxx + 14 0.351021 1 N dyz 12 0.167563 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.808151D+00 + MO Center= 1.5D-16, -3.3D-18, 1.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.121777 1 N dxy 14 0.706146 1 N dyz + 13 0.619703 1 N dyy 10 -0.436207 1 N dxx + 15 -0.183496 1 N dzz 12 0.164371 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.808151D+00 + MO Center= 2.6D-18, 7.4D-17, -1.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.247009 1 N dxz 14 -1.131103 1 N dyz + 11 0.370506 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.808151D+00 + MO Center= 1.7D-16, 3.0D-17, -1.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.886489 1 N dzz 10 0.820633 1 N dxx + 11 0.268471 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.808151D+00 + MO Center= 9.1D-17, 1.4D-16, 2.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.178667 1 N dxz 14 1.048198 1 N dyz + 11 -0.699299 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 3.194229D+00 + MO Center= 1.7D-17, 1.2D-17, 1.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.587563 1 N s 2 1.255227 1 N s + 10 -1.254902 1 N dxx 13 -1.254902 1 N dyy + 15 -1.254902 1 N dzz 1 -0.430128 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 4 7 9 8 6 11 + overlap 1.000 0.998 0.683 0.861 0.612 0.864 0.849 0.925 0.998 0.687 + + + alpha 11 12 13 14 15 + beta 12 14 10 13 15 + overlap 0.853 0.620 0.800 0.961 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7542 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.61E-4 2.63E-4 2.65E-4 4.42E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.93E-2 1.93E-2 1.93E-2 1.93E-2 0.0 0.0 0.0 +dft: xc 6 6 6 5.70E-2 6.02E-2 6.20E-2 6.67E-2 6.67E-2 6.67E-2 1.11E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 1.00E-2 1.12E-2 1.30E-2 1.16E-2 1.18E-2 1.23E-2 2.05E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.40E-2 1.52E-2 1.70E-2 1.45E-2 1.59E-2 1.75E-2 2.91E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 6.00E-3 8.00E-3 9.00E-3 7.07E-3 7.33E-3 7.58E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 36 51 60 6.00E-3 7.75E-3 9.00E-3 7.64E-3 7.98E-3 8.27E-3 1.38E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.15E-4 6.19E-4 6.22E-4 4.79E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.43E-5 4.58E-5 4.74E-5 7.91E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.08E-3 1.08E-3 1.08E-3 9.00E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 3.80E-3 3.81E-3 3.81E-3 6.34E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 5.70E-2 6.02E-2 6.20E-2 6.74E-2 6.74E-2 6.74E-2 1.12E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.00E-3 1.00E-3 2.26E-3 2.33E-3 2.36E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.50E-3 5.00E-3 4.92E-3 4.94E-3 4.94E-3 4.94E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.90E-2 9.12E-2 9.40E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 +dft:total 1 1 1 9.40E-2 9.77E-2 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 2.12D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 T T F F F 1.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + PKZB99 metaGGA Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 5.8 + Time prior to 1st pass: 5.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5226765211 -5.45D+01 2.19D-02 1.10D-01 5.9 + 2.60D-03 4.86D-03 + d= 0,ls=0.0,diis 2 -54.5680404090 -4.54D-02 1.52D-03 2.37D-03 5.9 + 4.54D-03 7.79D-03 + d= 0,ls=0.0,diis 3 -54.5704365275 -2.40D-03 1.57D-03 2.65D-04 5.9 + 2.60D-03 7.39D-04 + d= 0,ls=0.0,diis 4 -54.5709133398 -4.77D-04 2.06D-04 6.49D-06 5.9 + 3.50D-04 7.09D-06 + d= 0,ls=0.0,diis 5 -54.5709196604 -6.32D-06 1.65D-05 6.10D-08 5.9 + 8.53D-06 7.10D-09 + d= 0,ls=0.0,diis 6 -54.5709196824 -2.20D-08 1.78D-06 5.05D-10 6.0 + 8.46D-07 6.99D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.570919682401 + One electron energy = -74.004904028026 + Coulomb energy = 26.205828165258 + Exchange-Corr. energy = -6.771843819633 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999444755 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.568253D+01 + MO Center= 4.3D-17, 8.0D-17, 5.9D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001346 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.182901D+00 + MO Center= 6.4D-14, 6.4D-14, 6.0D-14, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.610163 1 N s 3 0.449850 1 N s + 1 -0.250455 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.905427D-01 + MO Center= -7.8D-14, -6.1D-16, 2.0D-15, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.779272 1 N px 7 0.330101 1 N px + + Vector 4 Occ=1.000000D+00 E=-5.905427D-01 + MO Center= 2.7D-14, -4.2D-14, -5.6D-14, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.611426 1 N pz 5 0.483971 1 N py + 9 0.259001 1 N pz 8 0.205011 1 N py + + Vector 5 Occ=1.000000D+00 E=-5.905427D-01 + MO Center= 1.2D-14, 2.4D-15, 1.9D-14, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.616543 1 N py 6 -0.494060 1 N pz + 8 0.261169 1 N py 9 -0.209285 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.842739D-01 + MO Center= 3.1D-14, 3.0D-16, -3.1D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.807497 1 N px 9 -0.748793 1 N pz + 4 -0.613798 1 N px 6 0.569176 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.842739D-01 + MO Center= 3.3D-13, 1.2D-14, 3.6D-13, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.808687 1 N pz 7 0.748199 1 N px + 6 -0.614702 1 N pz 4 -0.568724 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.842739D-01 + MO Center= -1.5D-14, 2.9D-13, 5.4D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.100815 1 N py 5 -0.836756 1 N py + + Vector 9 Occ=0.000000D+00 E= 6.664308D-01 + MO Center= -3.4D-13, -3.0D-13, -3.2D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.025226 1 N s 2 -1.249467 1 N s + 10 -0.337688 1 N dxx 13 -0.337688 1 N dyy + 15 -0.337688 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.659941D+00 + MO Center= 2.8D-15, -6.3D-15, -8.4D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.354454 1 N dyz 12 -0.791868 1 N dxz + 15 0.374154 1 N dzz 11 -0.310442 1 N dxy + 13 -0.261325 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.659941D+00 + MO Center= -1.6D-15, -7.9D-15, -1.3D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.823143 1 N dzz 13 0.778747 1 N dyy + 14 0.515479 1 N dyz 12 -0.397809 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.659941D+00 + MO Center= -1.5D-14, -4.3D-15, -1.3D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.959716 1 N dxx 13 -0.550751 1 N dyy + 15 -0.408965 1 N dzz 11 0.341352 1 N dxy + 14 0.303725 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.659941D+00 + MO Center= -1.3D-14, -1.4D-14, -1.4D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.157331 1 N dxz 11 0.879883 1 N dxy + 14 0.852942 1 N dyz 10 -0.226876 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.659941D+00 + MO Center= -9.1D-15, -1.6D-15, 2.2D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.417338 1 N dxy 12 -0.931298 1 N dxz + 14 -0.282802 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 3.109772D+00 + MO Center= 2.9D-15, 2.0D-15, 2.4D-15, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.615702 1 N s 10 -1.260987 1 N dxx + 13 -1.260987 1 N dyy 15 -1.260987 1 N dzz + 2 1.227192 1 N s 1 -0.432574 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.559272D+01 + MO Center= 3.2D-17, -3.0D-18, 2.3D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.003983 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.935461D-01 + MO Center= -9.9D-14, -9.8D-14, -9.7D-14, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.552944 1 N s 2 0.524430 1 N s + 1 -0.238086 1 N s + + Vector 3 Occ=0.000000D+00 E= 8.653011D-02 + MO Center= 5.5D-15, -1.9D-14, 1.6D-14, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.465224 1 N py 9 -0.411062 1 N pz + 5 0.357810 1 N py 6 -0.316153 1 N pz + 7 -0.198043 1 N px 4 -0.152317 1 N px + + Vector 4 Occ=0.000000D+00 E= 8.653011D-02 + MO Center= 1.6D-13, 7.4D-14, 6.4D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.589990 1 N px 4 0.453769 1 N px + 8 0.275301 1 N py 5 0.211737 1 N py + + Vector 5 Occ=0.000000D+00 E= 8.653011D-02 + MO Center= -4.0D-14, 7.3D-14, 9.8D-14, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.504883 1 N pz 6 0.388313 1 N pz + 8 0.363871 1 N py 5 0.279858 1 N py + 7 -0.193174 1 N px + + Vector 6 Occ=0.000000D+00 E= 7.393218D-01 + MO Center= -4.9D-13, -4.9D-13, -4.9D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.021647 1 N s 2 -1.262744 1 N s + 10 -0.358534 1 N dxx 13 -0.358534 1 N dyy + 15 -0.358534 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.580804D-01 + MO Center= 5.0D-13, 1.9D-13, -6.4D-14, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.960218 1 N px 7 -0.879405 1 N px + 5 0.372168 1 N py 8 -0.340846 1 N py + + Vector 8 Occ=0.000000D+00 E= 7.580804D-01 + MO Center= -1.4D-15, 3.0D-15, -1.3D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.850626 1 N py 8 -0.779037 1 N py + 6 -0.449545 1 N pz 9 0.411711 1 N pz + 4 -0.387351 1 N px 7 0.354751 1 N px + + Vector 9 Occ=0.000000D+00 E= 7.580804D-01 + MO Center= -3.4D-14, 2.6D-13, 5.3D-13, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.926519 1 N pz 9 -0.848542 1 N pz + 5 0.462193 1 N py 8 -0.423294 1 N py + + Vector 10 Occ=0.000000D+00 E= 1.796604D+00 + MO Center= 2.3D-15, 2.7D-16, 3.1D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.014347 1 N dxy 14 0.931706 1 N dyz + 15 0.549831 1 N dzz 12 0.420568 1 N dxz + 13 -0.344203 1 N dyy 10 -0.205629 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.796604D+00 + MO Center= 2.4D-15, 4.1D-16, -5.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.794471 1 N dxx 11 0.680719 1 N dxy + 12 -0.620187 1 N dxz 13 -0.596065 1 N dyy + 14 -0.316707 1 N dyz 15 -0.198406 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.796604D+00 + MO Center= 3.6D-16, -2.0D-16, 4.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.997851 1 N dxz 15 -0.744043 1 N dzz + 11 0.434767 1 N dxy 14 0.393016 1 N dyz + 10 0.373641 1 N dxx 13 0.370402 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.796604D+00 + MO Center= -5.0D-17, 1.4D-15, -6.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.288438 1 N dyz 11 -0.938235 1 N dxy + 12 -0.344873 1 N dxz 10 0.330715 1 N dxx + 13 -0.221456 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.796604D+00 + MO Center= 2.0D-15, -1.0D-15, 2.0D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.150585 1 N dxz 11 -0.662127 1 N dxy + 13 -0.583087 1 N dyy 14 -0.465926 1 N dyz + 15 0.304604 1 N dzz 10 0.278483 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 3.142123D+00 + MO Center= -3.3D-15, -1.2D-15, -2.3D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.587937 1 N s 2 1.252905 1 N s + 10 -1.255265 1 N dxx 13 -1.255265 1 N dyy + 15 -1.255265 1 N dzz 1 -0.433052 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 7 9 8 6 13 + overlap 1.000 0.998 0.908 0.944 0.917 0.737 0.599 0.795 0.998 0.756 + + + alpha 11 12 13 14 15 + beta 14 11 10 14 15 + overlap 0.680 0.808 0.751 0.636 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7535 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.64E-4 2.65E-4 2.66E-4 4.43E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.91E-2 1.91E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 6 6 6 9.70E-2 0.10 0.10 0.10 0.10 0.10 1.75E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 2.50E-2 2.65E-2 2.80E-2 2.59E-2 2.68E-2 2.80E-2 4.67E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.60E-2 1.72E-2 1.90E-2 1.73E-2 1.78E-2 1.90E-2 3.16E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 4.00E-3 6.75E-3 9.00E-3 7.06E-3 7.36E-3 7.64E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 36 51 60 2.70E-2 2.82E-2 3.00E-2 2.74E-2 2.83E-2 2.94E-2 4.91E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.15E-4 6.18E-4 6.20E-4 4.77E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.27E-5 4.37E-5 4.48E-5 7.47E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.09E-3 1.09E-3 1.09E-3 9.08E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 3.80E-3 3.80E-3 3.80E-3 6.33E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 9.70E-2 0.10 0.10 0.11 0.11 0.11 1.76E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.25E-3 4.00E-3 2.25E-3 2.34E-3 2.37E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.75E-3 5.00E-3 4.96E-3 4.97E-3 4.98E-3 4.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.13 0.13 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.14 0.14 0.15 0.15 0.15 0.15 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + TPSS03 metaGGA Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 6.0 + Time prior to 1st pass: 6.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5215097336 -5.45D+01 2.22D-02 1.13D-01 6.0 + 1.92D-03 4.75D-03 + d= 0,ls=0.0,diis 2 -54.5684953673 -4.70D-02 1.55D-03 2.37D-03 6.0 + 4.68D-03 8.15D-03 + d= 0,ls=0.0,diis 3 -54.5709856958 -2.49D-03 1.55D-03 2.63D-04 6.0 + 2.48D-03 7.12D-04 + d= 0,ls=0.0,diis 4 -54.5714299252 -4.44D-04 1.64D-04 4.88D-06 6.1 + 2.56D-04 4.24D-06 + d= 0,ls=0.0,diis 5 -54.5714337448 -3.82D-06 1.41D-05 4.65D-08 6.1 + 5.34D-06 4.00D-09 + d= 0,ls=0.0,diis 6 -54.5714337606 -1.57D-08 1.52D-06 3.47D-10 6.1 + 4.83D-07 3.17D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.571433760554 + One electron energy = -74.007706881048 + Coulomb energy = 26.209924455690 + Exchange-Corr. energy = -6.773651335195 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999450712 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.567776D+01 + MO Center= 1.6D-18, 3.2D-17, 2.7D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001326 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.187573D+00 + MO Center= -4.2D-15, -9.8D-16, -1.3D-15, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.610978 1 N s 3 0.448049 1 N s + 1 -0.250471 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.940718D-01 + MO Center= 2.9D-15, -2.9D-15, -3.6D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.696189 1 N px 7 0.292887 1 N px + 5 -0.274673 1 N py 6 0.258823 1 N pz + + Vector 4 Occ=1.000000D+00 E=-5.940718D-01 + MO Center= -4.8D-16, -4.2D-16, 1.2D-15, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.646062 1 N pz 5 0.453851 1 N py + 9 0.271799 1 N pz 8 0.190935 1 N py + + Vector 5 Occ=1.000000D+00 E=-5.940718D-01 + MO Center= 1.5D-16, 1.5D-15, -1.1D-15, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.587952 1 N py 6 -0.377793 1 N pz + 4 0.372422 1 N px 8 0.247352 1 N py + 9 -0.158938 1 N pz 7 0.156678 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.845120D-01 + MO Center= -2.4D-14, 1.3D-15, 5.6D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.072058 1 N px 4 -0.813295 1 N px + 9 -0.252985 1 N pz 6 0.191922 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.845120D-01 + MO Center= 1.5D-16, -1.8D-16, 3.1D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.943109 1 N pz 6 -0.715471 1 N pz + 8 -0.536240 1 N py 5 0.406808 1 N py + 7 0.197172 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.845120D-01 + MO Center= -2.8D-15, -1.2D-14, -6.5D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.962163 1 N py 5 -0.729925 1 N py + 9 0.512278 1 N pz 6 -0.388629 1 N pz + 7 0.166433 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.672135D-01 + MO Center= 2.6D-14, 1.1D-14, 2.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.024980 1 N s 2 -1.249443 1 N s + 10 -0.337210 1 N dxx 13 -0.337210 1 N dyy + 15 -0.337210 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.658482D+00 + MO Center= 1.6D-15, 8.4D-16, 1.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.069082 1 N dxy 12 0.716408 1 N dxz + 14 -0.541884 1 N dyz 10 0.530926 1 N dxx + 15 -0.491592 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.658482D+00 + MO Center= -7.0D-16, 7.0D-16, 1.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.844282 1 N dzz 14 -0.601766 1 N dyz + 11 0.528329 1 N dxy 12 0.468216 1 N dxz + 13 -0.438607 1 N dyy 10 -0.405675 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.658482D+00 + MO Center= 7.2D-16, -4.6D-17, 3.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.826138 1 N dyy 10 -0.664264 1 N dxx + 14 -0.583910 1 N dyz 11 0.498562 1 N dxy + 12 -0.332530 1 N dxz 15 -0.161875 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.658482D+00 + MO Center= 6.0D-16, -4.3D-16, -6.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.128495 1 N dxy 12 -0.980083 1 N dxz + 14 0.809936 1 N dyz 13 -0.184985 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.658482D+00 + MO Center= 2.8D-16, 9.3D-16, 9.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.160729 1 N dyz 12 1.093798 1 N dxz + 10 -0.331385 1 N dxx 13 0.298919 1 N dyy + 11 0.236365 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 3.110592D+00 + MO Center= -2.8D-16, 8.2D-16, 2.9D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.616511 1 N s 10 -1.261110 1 N dxx + 13 -1.261110 1 N dyy 15 -1.261110 1 N dzz + 2 1.226811 1 N s 1 -0.432612 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.558460D+01 + MO Center= -7.7D-17, -5.4D-17, -7.1D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004060 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.873240D-01 + MO Center= 7.5D-15, 5.6D-15, 3.8D-15, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.562033 1 N s 2 0.517770 1 N s + 1 -0.237787 1 N s + + Vector 3 Occ=0.000000D+00 E= 9.277890D-02 + MO Center= -9.0D-15, -8.2D-15, -3.6D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.482189 1 N px 8 0.425040 1 N py + 4 0.351389 1 N px 5 0.309743 1 N py + 9 0.174356 1 N pz + + Vector 4 Occ=0.000000D+00 E= 9.277890D-02 + MO Center= 6.2D-16, 1.1D-15, -5.1D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.626604 1 N pz 6 0.456630 1 N pz + 8 -0.223769 1 N py 5 -0.163069 1 N py + + Vector 5 Occ=0.000000D+00 E= 9.277890D-02 + MO Center= 2.5D-15, -1.1D-15, -4.5D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.461339 1 N py 7 0.458475 1 N px + 5 -0.336195 1 N py 4 0.334108 1 N px + + Vector 6 Occ=0.000000D+00 E= 7.406263D-01 + MO Center= 1.2D-13, 5.1D-14, 6.1D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.027291 1 N s 2 -1.258644 1 N s + 10 -0.365167 1 N dxx 13 -0.365167 1 N dyy + 15 -0.365167 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.702675D-01 + MO Center= -1.2D-13, -3.3D-14, 1.3D-14, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.000142 1 N px 7 -0.899794 1 N px + 5 0.280454 1 N py 8 -0.252315 1 N py + + Vector 8 Occ=0.000000D+00 E= 7.702675D-01 + MO Center= 6.8D-15, -4.3D-14, -4.7D-14, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.771558 1 N pz 5 0.695757 1 N py + 9 -0.694145 1 N pz 8 -0.625949 1 N py + + Vector 9 Occ=0.000000D+00 E= 7.702675D-01 + MO Center= -9.7D-15, 2.5D-14, -2.4D-14, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.727039 1 N py 6 -0.695440 1 N pz + 8 -0.654093 1 N py 9 0.625663 1 N pz + 4 -0.281241 1 N px 7 0.253023 1 N px + + Vector 10 Occ=0.000000D+00 E= 1.830410D+00 + MO Center= -4.0D-16, -5.8D-16, -1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.873550 1 N dxx 13 -0.677068 1 N dyy + 14 -0.507247 1 N dyz 12 -0.465058 1 N dxz + 15 -0.196483 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.830410D+00 + MO Center= -2.9D-17, -1.4D-16, 1.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.219462 1 N dyz 12 1.014304 1 N dxz + 10 0.356444 1 N dxx 13 -0.337299 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.830410D+00 + MO Center= 3.6D-17, 2.1D-16, -9.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.053241 1 N dxy 15 -0.676507 1 N dzz + 13 0.483854 1 N dyy 14 0.475888 1 N dyz + 12 -0.454346 1 N dxz 10 0.192653 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.830410D+00 + MO Center= -6.6D-16, 5.3D-16, 4.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.076800 1 N dxz 14 -0.825162 1 N dyz + 15 -0.584878 1 N dzz 13 0.368677 1 N dyy + 11 -0.331832 1 N dxy 10 0.216201 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.830410D+00 + MO Center= -4.7D-16, 8.7D-16, 7.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.331413 1 N dxy 12 0.623681 1 N dxz + 14 -0.590128 1 N dyz 15 0.401602 1 N dzz + 13 -0.240356 1 N dyy 10 -0.161245 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 3.198720D+00 + MO Center= 4.9D-16, 8.1D-16, 4.0D-16, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.577514 1 N s 2 1.259779 1 N s + 10 -1.253354 1 N dxx 13 -1.253354 1 N dyy + 15 -1.253354 1 N dzz 1 -0.433131 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 5 4 7 9 8 6 14 + overlap 1.000 0.998 0.735 0.593 0.682 0.894 0.907 0.861 0.998 0.548 + + + alpha 11 12 13 14 15 + beta 14 11 13 11 15 + overlap 0.790 0.684 0.790 0.699 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7542 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.62E-4 2.64E-4 2.66E-4 4.44E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.10 0.11 0.11 0.11 0.11 0.11 1.80E-2 0.0 0.0 0.0 +dft:xcrho 36 51 66 2.30E-2 2.65E-2 2.90E-2 2.63E-2 2.67E-2 2.75E-2 4.16E-4 0.0 0.0 0.0 +dft:tabcd 36 51 66 1.60E-2 1.67E-2 1.80E-2 1.71E-2 1.76E-2 1.85E-2 2.81E-4 0.0 0.0 0.0 +dft:ebf 36 51 66 6.00E-3 6.50E-3 8.00E-3 7.12E-3 7.32E-3 7.75E-3 1.17E-4 0.0 0.0 0.0 +dft:excf 36 51 66 3.20E-2 3.25E-2 3.30E-2 3.02E-2 3.15E-2 3.33E-2 5.05E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 2.50E-4 1.00E-3 6.24E-4 6.28E-4 6.33E-4 4.87E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.22E-5 4.44E-5 4.60E-5 7.67E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.08E-3 1.08E-3 1.08E-3 9.03E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 3.50E-3 4.00E-3 3.80E-3 3.80E-3 3.81E-3 6.34E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.10 0.11 0.11 0.11 0.11 0.11 1.81E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.00E-3 1.00E-3 2.25E-3 2.33E-3 2.36E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.75E-3 5.00E-3 5.03E-3 5.04E-3 5.05E-3 5.05E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.13 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +dft:total 1 1 1 0.14 0.14 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 2.12D-04s + + + Task times cpu: 0.1s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm05 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F T F F F 1.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M05 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 6.1 + Time prior to 1st pass: 6.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.4960686297 -5.45D+01 2.32D-02 1.26D-01 6.2 + 1.66D-03 2.50D-03 + d= 0,ls=0.0,diis 2 -54.5481810657 -5.21D-02 1.49D-03 1.93D-03 6.2 + 5.44D-03 1.00D-02 + d= 0,ls=0.0,diis 3 -54.5512950513 -3.11D-03 1.60D-03 3.01D-04 6.2 + 3.30D-03 8.19D-04 + d= 0,ls=0.0,diis 4 -54.5518903955 -5.95D-04 2.35D-04 7.85D-06 6.2 + 6.82D-04 2.49D-05 + d= 0,ls=0.0,diis 5 -54.5519041970 -1.38D-05 1.03D-05 2.70D-08 6.2 + 3.02D-05 4.95D-08 + d= 0,ls=0.0,diis 6 -54.5519042258 -2.88D-08 1.52D-06 4.43D-10 6.2 + 5.77D-07 4.29D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.551904225829 + One electron energy = -74.034383149813 + Coulomb energy = 26.244438481608 + Exchange-Corr. energy = -6.761959557624 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999471578 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.567304D+01 + MO Center= 1.9D-18, 1.6D-17, 8.5D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001772 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.187793D+00 + MO Center= 1.0D-14, 1.0D-14, 1.0D-14, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.622101 1 N s 3 0.434475 1 N s + 1 -0.250736 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.838475D-01 + MO Center= 3.9D-15, -8.2D-15, 1.4D-15, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.781021 1 N py 8 0.320640 1 N py + + Vector 4 Occ=1.000000D+00 E=-5.838475D-01 + MO Center= -1.4D-14, -8.4D-16, -3.0D-15, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.748653 1 N px 7 0.307352 1 N px + 6 0.241397 1 N pz + + Vector 5 Occ=1.000000D+00 E=-5.838475D-01 + MO Center= 4.0D-15, 2.6D-15, -4.1D-15, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.757306 1 N pz 9 0.310904 1 N pz + 4 -0.228505 1 N px + + Vector 6 Occ=0.000000D+00 E= 6.026442D-01 + MO Center= 3.2D-14, -1.7D-15, -1.1D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.049343 1 N px 4 -0.790540 1 N px + 9 -0.341340 1 N pz 6 0.257154 1 N pz + + Vector 7 Occ=0.000000D+00 E= 6.026442D-01 + MO Center= 2.4D-14, 5.6D-14, 6.7D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.818794 1 N pz 8 0.679015 1 N py + 6 -0.616852 1 N pz 5 -0.511547 1 N py + 7 0.297414 1 N px 4 -0.224062 1 N px + + Vector 8 Occ=0.000000D+00 E= 6.026442D-01 + MO Center= -6.9D-16, 1.9D-15, -1.8D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.869812 1 N py 5 -0.655288 1 N py + 9 -0.658030 1 N pz 6 0.495738 1 N pz + 7 -0.174250 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.860990D-01 + MO Center= -5.4D-14, -5.4D-14, -5.3D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.029803 1 N s 2 -1.243616 1 N s + 10 -0.338214 1 N dxx 13 -0.338214 1 N dyy + 15 -0.338214 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.678787D+00 + MO Center= -1.3D-15, -2.6D-15, -2.0D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.178849 1 N dyz 10 -0.686446 1 N dxx + 13 0.542093 1 N dyy 11 0.190007 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.678787D+00 + MO Center= -7.5D-16, -2.1D-16, -2.5D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.890449 1 N dxz 15 0.804107 1 N dzz + 13 -0.482279 1 N dyy 11 0.431849 1 N dxy + 10 -0.321828 1 N dxx 14 -0.234726 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.678787D+00 + MO Center= -2.5D-15, -1.2D-15, -8.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.081328 1 N dyz 10 0.650224 1 N dxx + 12 0.540645 1 N dxz 11 0.499492 1 N dxy + 13 -0.396815 1 N dyy 15 -0.253410 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.678787D+00 + MO Center= -5.2D-16, -2.6D-15, -7.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.090243 1 N dxy 12 0.673276 1 N dxz + 14 -0.621122 1 N dyz 13 0.515795 1 N dyy + 15 -0.466550 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.678787D+00 + MO Center= -8.5D-16, 1.8D-16, 1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -1.207937 1 N dxz 11 1.157274 1 N dxy + 15 0.225140 1 N dzz 13 -0.223686 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 3.146599D+00 + MO Center= 2.7D-16, 2.3D-16, 2.5D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.614160 1 N s 10 -1.260824 1 N dxx + 13 -1.260824 1 N dyy 15 -1.260824 1 N dzz + 2 1.227137 1 N s 1 -0.431597 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.560520D+01 + MO Center= 2.8D-17, 1.8D-17, 1.9D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.003340 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.044058D-01 + MO Center= -1.6D-14, -1.6D-14, -1.6D-14, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.601298 1 N s 2 0.498853 1 N s + 1 -0.239116 1 N s + + Vector 3 Occ=0.000000D+00 E= 7.383412D-02 + MO Center= 2.3D-14, 1.2D-15, 1.2D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.653967 1 N px 4 0.497565 1 N px + + Vector 4 Occ=0.000000D+00 E= 7.383412D-02 + MO Center= -1.1D-16, 1.4D-15, 2.2D-14, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.653746 1 N pz 6 0.497397 1 N pz + + Vector 5 Occ=0.000000D+00 E= 7.383412D-02 + MO Center= -3.3D-17, 2.0D-14, -2.8D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.653729 1 N py 5 0.497384 1 N py + + Vector 6 Occ=0.000000D+00 E= 7.234864D-01 + MO Center= -6.6D-14, -6.2D-14, -6.3D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.997778 1 N s 2 -1.282765 1 N s + 10 -0.349860 1 N dxx 13 -0.349860 1 N dyy + 15 -0.349860 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.718902D-01 + MO Center= 6.0D-14, 4.7D-15, -4.4D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.032699 1 N px 7 -0.942404 1 N px + + Vector 8 Occ=0.000000D+00 E= 7.718902D-01 + MO Center= -4.1D-15, 4.9D-14, -1.8D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.034581 1 N py 8 -0.944121 1 N py + + Vector 9 Occ=0.000000D+00 E= 7.718902D-01 + MO Center= 4.4D-15, 2.5D-15, 6.3D-14, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.035338 1 N pz 9 -0.944811 1 N pz + + Vector 10 Occ=0.000000D+00 E= 1.849146D+00 + MO Center= -1.8D-16, -7.4D-16, -2.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.112694 1 N dyz 13 -0.667364 1 N dyy + 12 0.494483 1 N dxz 15 0.482499 1 N dzz + 11 0.304448 1 N dxy 10 0.184865 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.849146D+00 + MO Center= -7.7D-17, 8.0D-17, -3.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.111771 1 N dxz 11 0.761821 1 N dxy + 14 -0.722253 1 N dyz 10 -0.449550 1 N dxx + 15 0.342736 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.849146D+00 + MO Center= -7.1D-16, -5.5D-16, -4.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.052876 1 N dxy 15 -0.734472 1 N dzz + 10 0.477696 1 N dxx 14 0.363003 1 N dyz + 12 0.304182 1 N dxz 13 0.256776 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.849146D+00 + MO Center= -5.3D-16, -5.1D-19, -3.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.001330 1 N dxz 11 -0.904272 1 N dxy + 10 0.565148 1 N dxx 14 -0.470510 1 N dyz + 15 -0.286805 1 N dzz 13 -0.278343 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.849146D+00 + MO Center= -2.7D-16, -7.0D-16, 4.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.941865 1 N dyz 12 0.651355 1 N dxz + 11 -0.632996 1 N dxy 13 0.632304 1 N dyy + 10 -0.464912 1 N dxx 15 -0.167392 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.227429D+00 + MO Center= 8.1D-16, 7.9D-16, 8.1D-16, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.600530 1 N s 10 -1.257718 1 N dxx + 13 -1.257718 1 N dyy 15 -1.257718 1 N dzz + 2 1.242993 1 N s 1 -0.433158 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 7 9 8 6 14 + overlap 1.000 0.996 0.933 0.905 0.906 0.916 0.744 0.777 0.996 0.766 + + + alpha 11 12 13 14 15 + beta 11 10 12 13 15 + overlap 0.742 0.716 0.677 0.756 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7580 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.62E-4 2.63E-4 2.64E-4 4.40E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 6 6 6 8.40E-2 8.80E-2 9.00E-2 9.25E-2 9.25E-2 9.25E-2 1.54E-2 0.0 0.0 0.0 +dft:xcrho 48 51 54 2.50E-2 2.72E-2 2.90E-2 2.52E-2 2.68E-2 2.82E-2 5.21E-4 0.0 0.0 0.0 +dft:tabcd 48 51 54 1.50E-2 1.77E-2 2.00E-2 1.74E-2 1.81E-2 1.88E-2 3.49E-4 0.0 0.0 0.0 +dft:ebf 48 51 54 6.00E-3 7.00E-3 8.00E-3 6.83E-3 7.35E-3 7.67E-3 1.42E-4 0.0 0.0 0.0 +dft:excf 48 51 54 1.40E-2 1.57E-2 1.90E-2 1.44E-2 1.54E-2 1.63E-2 3.03E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.17E-4 6.19E-4 6.22E-4 4.78E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.24E-5 4.51E-5 4.82E-5 8.03E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.08E-3 1.09E-3 1.09E-3 9.06E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 3.82E-3 3.82E-3 3.82E-3 6.36E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 8.40E-2 8.80E-2 9.00E-2 9.32E-2 9.32E-2 9.32E-2 1.55E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 2.00E-3 3.00E-3 2.27E-3 2.33E-3 2.36E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.50E-3 5.00E-3 4.81E-3 4.83E-3 4.83E-3 4.83E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm05-2x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F T F F F 1.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M05-2X Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 6.3 + Time prior to 1st pass: 6.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5314933007 -5.45D+01 2.32D-02 1.25D-01 6.3 + 5.43D-03 8.70D-03 + d= 0,ls=0.0,diis 2 -54.5850760656 -5.36D-02 2.00D-03 3.18D-03 6.3 + 5.86D-03 1.04D-02 + d= 0,ls=0.0,diis 3 -54.5884431890 -3.37D-03 1.92D-03 4.21D-04 6.3 + 2.30D-03 6.44D-04 + d= 0,ls=0.0,diis 4 -54.5889102742 -4.67D-04 8.90D-05 1.67D-06 6.3 + 8.64D-05 1.88D-06 + d= 0,ls=0.0,diis 5 -54.5889111780 -9.04D-07 1.11D-05 2.44D-08 6.3 + 1.65D-06 1.43D-09 + d= 0,ls=0.0,diis 6 -54.5889111868 -8.82D-09 1.45D-06 4.00D-10 6.4 + 6.84D-07 1.51D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.588911186797 + One electron energy = -74.038206003835 + Coulomb energy = 26.247493938981 + Exchange-Corr. energy = -6.798199121944 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999483715 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.568379D+01 + MO Center= 1.9D-17, 2.4D-17, 2.3D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000898 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.173641D+00 + MO Center= 1.8D-14, 1.8D-14, 1.8D-14, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.609629 1 N s 3 0.458600 1 N s + 1 -0.251807 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.917415D-01 + MO Center= -2.2D-14, -1.4D-15, 2.3D-15, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.785762 1 N px 7 0.318070 1 N px + + Vector 4 Occ=1.000000D+00 E=-5.917415D-01 + MO Center= 7.1D-15, -1.8D-14, -4.2D-15, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.742152 1 N py 8 0.300417 1 N py + 6 0.259231 1 N pz + + Vector 5 Occ=1.000000D+00 E=-5.917415D-01 + MO Center= 2.8D-15, 7.4D-15, -1.0D-14, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.755576 1 N pz 9 0.305851 1 N pz + 5 -0.259299 1 N py + + Vector 6 Occ=0.000000D+00 E= 6.004847D-01 + MO Center= -9.1D-16, -1.0D-15, 7.8D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.899391 1 N pz 6 -0.674876 1 N pz + 8 -0.546976 1 N py 5 0.410434 1 N py + 7 -0.337842 1 N px 4 0.253506 1 N px + + Vector 7 Occ=0.000000D+00 E= 6.004847D-01 + MO Center= 5.1D-14, -2.2D-14, 5.9D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.014178 1 N px 4 -0.761009 1 N px + 8 -0.422185 1 N py 5 0.316795 1 N py + + Vector 8 Occ=0.000000D+00 E= 6.004847D-01 + MO Center= 3.5D-14, 1.1D-13, 7.8D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.863019 1 N py 5 -0.647583 1 N py + 9 0.630788 1 N pz 6 -0.473324 1 N pz + 7 0.282010 1 N px 4 -0.211611 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.821710D-01 + MO Center= -8.3D-14, -8.2D-14, -8.3D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.005981 1 N s 2 -1.264587 1 N s + 10 -0.323678 1 N dxx 13 -0.323678 1 N dyy + 15 -0.323678 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.664429D+00 + MO Center= -8.8D-17, -8.9D-16, -3.2D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.878740 1 N dzz 14 -0.620912 1 N dyz + 13 -0.597340 1 N dyy 12 0.392500 1 N dxz + 10 -0.281401 1 N dxx 11 0.209864 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.664429D+00 + MO Center= -3.8D-15, -2.9D-15, -3.8D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.361079 1 N dxz 14 0.771845 1 N dyz + 11 0.725320 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.664429D+00 + MO Center= -1.6D-17, -3.0D-15, -3.3D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.375838 1 N dyz 12 -0.484698 1 N dxz + 15 0.462597 1 N dzz 10 -0.387074 1 N dxx + 11 -0.364808 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.664429D+00 + MO Center= -2.4D-15, -6.7D-16, 6.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.409634 1 N dxy 12 -0.870180 1 N dxz + 13 -0.238135 1 N dyy 10 0.236859 1 N dxx + 14 0.173483 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.664429D+00 + MO Center= -2.8D-15, -2.0D-15, 5.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.842374 1 N dxx 13 -0.761974 1 N dyy + 11 -0.556521 1 N dxy 14 0.309349 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 3.107607D+00 + MO Center= 6.6D-16, 6.7D-16, 6.7D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.637114 1 N s 10 -1.264694 1 N dxx + 13 -1.264694 1 N dyy 15 -1.264694 1 N dzz + 2 1.211878 1 N s 1 -0.432380 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.559983D+01 + MO Center= 1.5D-17, 1.6D-19, 2.2D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.003349 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.930599D-01 + MO Center= -2.5D-14, -2.5D-14, -2.5D-14, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.620609 1 N s 2 0.500366 1 N s + 1 -0.241340 1 N s + + Vector 3 Occ=0.000000D+00 E= 7.416888D-02 + MO Center= 4.6D-14, 5.0D-15, 1.0D-14, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.649787 1 N px 4 0.468330 1 N px + + Vector 4 Occ=0.000000D+00 E= 7.416888D-02 + MO Center= -8.2D-15, 8.5D-15, 3.3D-14, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.630360 1 N pz 6 0.454328 1 N pz + 8 0.160776 1 N py 7 -0.155685 1 N px + + Vector 5 Occ=0.000000D+00 E= 7.416888D-02 + MO Center= -1.2D-15, 2.3D-14, -6.3D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.645559 1 N py 5 0.465283 1 N py + 9 -0.172380 1 N pz + + Vector 6 Occ=0.000000D+00 E= 7.183255D-01 + MO Center= -4.7D-14, -4.6D-14, -4.8D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.007291 1 N s 2 -1.275411 1 N s + 10 -0.359632 1 N dxx 13 -0.359632 1 N dyy + 15 -0.359632 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.556059D-01 + MO Center= -8.0D-16, 2.1D-16, 3.8D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.832831 1 N px 7 -0.746556 1 N px + 6 -0.538907 1 N pz 9 0.483081 1 N pz + 5 -0.332291 1 N py 8 0.297868 1 N py + + Vector 8 Occ=0.000000D+00 E= 7.556059D-01 + MO Center= 1.2D-14, -1.2D-14, 2.6D-14, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.879219 1 N pz 9 -0.788138 1 N pz + 4 0.414670 1 N px 5 -0.386612 1 N py + 7 -0.371713 1 N px 8 0.346562 1 N py + + Vector 9 Occ=0.000000D+00 E= 7.556059D-01 + MO Center= 2.3D-14, 4.5D-14, 8.6D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.913542 1 N py 8 -0.818906 1 N py + 4 0.478422 1 N px 7 -0.428861 1 N px + 6 0.176064 1 N pz 9 -0.157825 1 N pz + + Vector 10 Occ=0.000000D+00 E= 1.856869D+00 + MO Center= 2.2D-16, 8.0D-17, 8.4D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.937274 1 N dxx 13 -0.766277 1 N dyy + 15 -0.170997 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.856869D+00 + MO Center= -6.5D-17, 1.2D-16, 1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.894053 1 N dzz 13 -0.569417 1 N dyy + 12 -0.553512 1 N dxz 11 0.402301 1 N dxy + 10 -0.324637 1 N dxx 14 -0.271786 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.856869D+00 + MO Center= 1.9D-17, 6.4D-17, 5.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.102866 1 N dxy 12 -0.991197 1 N dxz + 14 0.739050 1 N dyz 15 -0.289052 1 N dzz + 13 0.177570 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.856869D+00 + MO Center= 7.1D-17, 1.1D-16, 3.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.391848 1 N dyz 12 0.875479 1 N dxz + 15 0.290896 1 N dzz 13 -0.237138 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.856869D+00 + MO Center= 1.8D-16, 8.4D-18, 1.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.269806 1 N dxy 12 0.970501 1 N dxz + 14 -0.660264 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 3.184971D+00 + MO Center= -2.1D-16, -2.1D-16, -2.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.581139 1 N s 2 1.249933 1 N s + 10 -1.254885 1 N dxx 13 -1.254885 1 N dyy + 15 -1.254885 1 N dzz 1 -0.432128 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 8 7 9 6 11 + overlap 1.000 0.997 0.926 0.775 0.761 0.704 0.750 0.845 0.996 0.823 + + + alpha 11 12 13 14 15 + beta 13 14 12 10 15 + overlap 0.757 0.640 0.838 0.920 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7569 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.65E-4 2.74E-4 2.80E-4 4.66E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 6 6 6 8.90E-2 9.00E-2 9.10E-2 9.22E-2 9.22E-2 9.22E-2 1.54E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 2.40E-2 2.65E-2 2.90E-2 2.61E-2 2.68E-2 2.79E-2 4.65E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.50E-2 1.75E-2 2.00E-2 1.76E-2 1.82E-2 1.97E-2 3.29E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 8.00E-3 8.25E-3 9.00E-3 7.14E-3 7.35E-3 7.58E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 36 51 60 1.50E-2 1.62E-2 1.80E-2 1.49E-2 1.54E-2 1.60E-2 2.67E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.20E-4 6.22E-4 6.24E-4 4.80E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.55E-5 4.65E-5 4.74E-5 7.91E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.49E-4 1.00E-3 1.08E-3 1.08E-3 1.08E-3 9.03E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.50E-3 4.00E-3 3.81E-3 3.81E-3 3.81E-3 6.35E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 8.90E-2 9.00E-2 9.10E-2 9.29E-2 9.29E-2 9.29E-2 1.55E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 2.50E-3 3.00E-3 2.25E-3 2.33E-3 2.36E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 5.00E-3 4.85E-3 4.86E-3 4.87E-3 4.87E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm06 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F T F F F 1.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M06 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 6.4 + Time prior to 1st pass: 6.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5538509030 -5.46D+01 2.36D-02 1.24D-01 6.4 + 2.00D-03 5.75D-03 + d= 0,ls=0.0,diis 2 -54.6026029125 -4.88D-02 1.26D-03 1.93D-03 6.4 + 4.99D-03 9.71D-03 + d= 0,ls=0.0,diis 3 -54.6052215056 -2.62D-03 1.33D-03 1.96D-04 6.5 + 2.65D-03 6.30D-04 + d= 0,ls=0.0,diis 4 -54.6056267625 -4.05D-04 1.55D-04 4.00D-06 6.5 + 3.24D-04 5.80D-06 + d= 0,ls=0.0,diis 5 -54.6056310428 -4.28D-06 9.52D-06 2.40D-08 6.5 + 1.31D-05 1.07D-08 + d= 0,ls=0.0,diis 6 -54.6056310539 -1.11D-08 1.41D-06 3.36D-10 6.5 + 1.63D-07 1.46D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.605631053909 + One electron energy = -74.015266843254 + Coulomb energy = 26.220860968432 + Exchange-Corr. energy = -6.811225179088 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999448922 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.568799D+01 + MO Center= -9.2D-18, -2.1D-17, -2.6D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002186 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.162202D+00 + MO Center= -1.3D-14, -1.3D-14, -1.3D-14, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.619304 1 N s 3 0.445389 1 N s + 1 -0.250417 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.762807D-01 + MO Center= 1.7D-14, 1.2D-14, 7.4D-15, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.577644 1 N px 5 0.448329 1 N py + 6 0.302922 1 N pz 7 0.243560 1 N px + 8 0.189035 1 N py + + Vector 4 Occ=1.000000D+00 E=-5.762807D-01 + MO Center= -6.3D-15, -1.1D-15, 2.6D-15, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.609606 1 N pz 4 -0.467489 1 N px + 9 0.257037 1 N pz 7 -0.197114 1 N px + 5 0.190440 1 N py + + Vector 5 Occ=1.000000D+00 E=-5.762807D-01 + MO Center= -1.7D-15, -3.6D-15, -2.1D-15, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.623832 1 N py 6 -0.403797 1 N pz + 4 -0.272422 1 N px 8 0.263035 1 N py + 9 -0.170259 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.633038D-01 + MO Center= -4.2D-15, 8.4D-16, 3.7D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.864801 1 N px 9 -0.673936 1 N pz + 4 -0.656485 1 N px 6 0.511596 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.633038D-01 + MO Center= 2.7D-15, -8.3D-15, 5.0D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.939678 1 N py 5 -0.713324 1 N py + 9 -0.509104 1 N pz 6 0.386469 1 N pz + 7 -0.270790 1 N px 4 0.205561 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.633038D-01 + MO Center= -7.2D-14, -6.5D-14, -8.1D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.708612 1 N pz 7 0.627933 1 N px + 8 0.564870 1 N py 6 -0.537919 1 N pz + 4 -0.476674 1 N px 5 -0.428802 1 N py + + Vector 9 Occ=0.000000D+00 E= 6.566591D-01 + MO Center= 7.2D-14, 7.1D-14, 7.1D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.039953 1 N s 2 -1.236967 1 N s + 10 -0.347603 1 N dxx 13 -0.347603 1 N dyy + 15 -0.347603 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.662050D+00 + MO Center= 7.9D-16, -5.9D-16, 2.1D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.528620 1 N dxz 14 -0.773735 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.662050D+00 + MO Center= 3.4D-15, 5.3D-16, 7.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.972952 1 N dxx 15 -0.548737 1 N dzz + 13 -0.424215 1 N dyy 14 0.267459 1 N dyz + 11 0.238205 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.662050D+00 + MO Center= 1.8D-15, 3.0D-15, 3.1D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.443090 1 N dyz 12 0.781824 1 N dxz + 11 0.370238 1 N dxy 15 0.221008 1 N dzz + 10 -0.185724 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.662050D+00 + MO Center= 9.5D-16, 2.6D-15, 2.1D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.875556 1 N dyy 15 -0.754702 1 N dzz + 11 0.484577 1 N dxy 14 0.201069 1 N dyz + 12 -0.152314 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.662050D+00 + MO Center= 7.2D-16, 1.4D-15, -3.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.602959 1 N dxy 14 -0.454820 1 N dyz + 15 0.255292 1 N dzz 13 -0.190055 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 3.071544D+00 + MO Center= -4.2D-16, -3.8D-16, -4.2D-16, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.598313 1 N s 10 -1.258303 1 N dxx + 13 -1.258303 1 N dyy 15 -1.258303 1 N dzz + 2 1.235238 1 N s 1 -0.430988 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.561293D+01 + MO Center= -2.5D-17, -1.7D-17, -3.6D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004160 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.164260D-01 + MO Center= 2.1D-14, 2.1D-14, 2.1D-14, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.570358 1 N s 2 0.516290 1 N s + 1 -0.238233 1 N s + + Vector 3 Occ=0.000000D+00 E= 6.348992D-02 + MO Center= -1.5D-15, -1.3D-15, -8.8D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.531075 1 N pz 6 0.401986 1 N pz + 7 -0.280196 1 N px 8 -0.263973 1 N py + 4 -0.212088 1 N px 5 -0.199809 1 N py + + Vector 4 Occ=0.000000D+00 E= 6.348992D-02 + MO Center= -2.6D-14, 4.6D-15, -1.2D-14, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.592892 1 N px 4 0.448777 1 N px + 9 0.243844 1 N pz 6 0.184572 1 N pz + + Vector 5 Occ=0.000000D+00 E= 6.348992D-02 + MO Center= -2.1D-15, -3.3D-14, -1.8D-14, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.584208 1 N py 5 0.442204 1 N py + 9 0.297879 1 N pz 6 0.225473 1 N pz + + Vector 6 Occ=0.000000D+00 E= 6.718747D-01 + MO Center= 8.0D-14, 8.2D-14, 8.2D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.018346 1 N s 2 -1.265938 1 N s + 10 -0.359349 1 N dxx 13 -0.359349 1 N dyy + 15 -0.359349 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.440363D-01 + MO Center= -9.6D-14, -4.3D-14, -1.3D-14, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.942863 1 N px 7 -0.858956 1 N px + 5 0.417050 1 N py 8 -0.379936 1 N py + + Vector 8 Occ=0.000000D+00 E= 7.440363D-01 + MO Center= 2.7D-14, -4.9D-14, -3.5D-14, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.777632 1 N py 8 -0.708429 1 N py + 6 0.546619 1 N pz 9 -0.497974 1 N pz + 4 -0.420567 1 N px 7 0.383140 1 N px + + Vector 9 Occ=0.000000D+00 E= 7.440363D-01 + MO Center= -3.6D-15, 1.7D-14, -2.6D-14, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.874145 1 N pz 9 -0.796353 1 N pz + 5 -0.549307 1 N py 8 0.500423 1 N py + + Vector 10 Occ=0.000000D+00 E= 1.796396D+00 + MO Center= 1.1D-15, 1.6D-15, 1.4D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.903786 1 N dyz 13 0.672372 1 N dyy + 10 -0.638340 1 N dxx 12 -0.512177 1 N dxz + 11 0.446547 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.796396D+00 + MO Center= -2.2D-16, 7.4D-16, 4.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.120553 1 N dyz 13 -0.703539 1 N dyy + 12 -0.417295 1 N dxz 15 0.413285 1 N dzz + 10 0.290254 1 N dxx 11 0.264927 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.796396D+00 + MO Center= 2.7D-16, -2.6D-16, 1.0D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.847870 1 N dzz 10 -0.634636 1 N dxx + 14 -0.534593 1 N dyz 11 0.481043 1 N dxy + 12 0.385460 1 N dxz 13 -0.213234 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.796396D+00 + MO Center= 1.3D-15, 7.7D-16, 1.4D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.551763 1 N dxz 14 0.712727 1 N dyz + 11 0.183744 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.796396D+00 + MO Center= 1.2D-15, 1.5D-15, -6.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.570110 1 N dxy 14 -0.365735 1 N dyz + 10 0.322051 1 N dxx 15 -0.304944 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.211666D+00 + MO Center= -1.8D-15, -1.8D-15, -1.8D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.585976 1 N s 2 1.253054 1 N s + 10 -1.255041 1 N dxx 13 -1.255041 1 N dyy + 15 -1.255041 1 N dzz 1 -0.432452 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 8 9 7 6 13 + overlap 1.000 0.997 0.661 0.742 0.635 0.683 0.825 0.765 0.997 0.622 + + + alpha 11 12 13 14 15 + beta 12 13 10 14 15 + overlap 0.655 0.744 0.620 0.834 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7551 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.69E-4 2.71E-4 2.74E-4 4.57E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.10 0.11 0.11 0.11 0.11 0.11 1.85E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 2.70E-2 2.82E-2 3.10E-2 2.59E-2 2.68E-2 2.81E-2 4.68E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.40E-2 1.60E-2 1.90E-2 1.76E-2 1.79E-2 1.86E-2 3.10E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 5.00E-3 6.25E-3 9.00E-3 7.10E-3 7.35E-3 7.60E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 36 51 60 3.10E-2 3.52E-2 4.10E-2 3.35E-2 3.47E-2 3.61E-2 6.02E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 6.25E-4 6.26E-4 6.29E-4 4.84E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.27E-5 4.52E-5 4.89E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.75E-3 3.00E-3 1.09E-3 1.09E-3 1.09E-3 9.08E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.75E-3 5.00E-3 3.84E-3 3.84E-3 3.84E-3 6.40E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.10 0.11 0.11 0.11 0.11 0.11 1.86E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.00E-3 3.00E-3 2.28E-3 2.34E-3 2.37E-3 2.61E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.50E-3 5.00E-3 5.03E-3 5.05E-3 5.05E-3 5.05E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +dft:total 1 1 1 0.14 0.15 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 7.08D-05s + + + Task times cpu: 0.1s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm06-L uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F T F F F 1.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M06-L Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 6.5 + Time prior to 1st pass: 6.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5463899344 -5.45D+01 2.35D-02 1.25D-01 6.6 + 6.52D-03 1.55D-02 + d= 0,ls=0.0,diis 2 -54.5981375691 -5.17D-02 1.34D-03 2.03D-03 6.6 + 6.03D-03 1.04D-02 + d= 0,ls=0.0,diis 3 -54.6011452655 -3.01D-03 1.58D-03 3.01D-04 6.6 + 1.94D-03 4.32D-04 + d= 0,ls=0.0,diis 4 -54.6014714206 -3.26D-04 8.10D-05 6.10D-07 6.6 + 1.28D-04 4.13D-06 + d= 0,ls=0.0,diis 5 -54.6014723639 -9.43D-07 1.22D-05 2.72D-08 6.6 + 5.92D-06 8.15D-09 + d= 0,ls=0.0,diis 6 -54.6014723767 -1.28D-08 8.90D-07 2.49D-10 6.7 + 4.00D-07 2.02D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.601472376691 + One electron energy = -74.020198735031 + Coulomb energy = 26.227695934925 + Exchange-Corr. energy = -6.808969576585 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999462771 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.568082D+01 + MO Center= -1.5D-17, -1.4D-17, -2.5D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001639 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.171925D+00 + MO Center= -1.6D-14, -1.6D-14, -1.6D-14, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.617172 1 N s 3 0.457578 1 N s + 1 -0.252115 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.869735D-01 + MO Center= 1.5D-15, -2.4D-15, -6.4D-15, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.621398 1 N px 6 -0.486068 1 N pz + 7 0.258076 1 N px 9 -0.201871 1 N pz + + Vector 4 Occ=1.000000D+00 E=-5.869735D-01 + MO Center= -3.9D-15, -9.6D-16, -3.8D-15, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.679257 1 N py 4 -0.311867 1 N px + 8 0.282105 1 N py 6 -0.268998 1 N pz + + Vector 5 Occ=1.000000D+00 E=-5.869735D-01 + MO Center= 1.3D-14, 1.3D-14, 2.0D-14, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.567793 1 N pz 5 0.401257 1 N py + 4 0.384207 1 N px 9 0.235813 1 N pz + 8 0.166648 1 N py 7 0.159567 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.822880D-01 + MO Center= 1.2D-14, -2.2D-14, -1.0D-13, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.069967 1 N pz 6 -0.808729 1 N pz + 8 0.242075 1 N py 5 -0.182971 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.822880D-01 + MO Center= -1.1D-13, -5.9D-14, 7.6D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.979923 1 N px 4 -0.740670 1 N px + 8 0.507711 1 N py 5 -0.383751 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.822880D-01 + MO Center= 7.2D-15, -1.3D-14, 4.1D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.949561 1 N py 5 -0.717721 1 N py + 7 -0.493132 1 N px 4 0.372732 1 N px + 9 -0.270539 1 N pz 6 0.204486 1 N pz + + Vector 9 Occ=0.000000D+00 E= 6.507462D-01 + MO Center= 9.3D-14, 9.2D-14, 9.2D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.021148 1 N s 2 -1.252442 1 N s + 10 -0.334355 1 N dxx 13 -0.334355 1 N dyy + 15 -0.334355 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.667313D+00 + MO Center= 1.1D-15, -7.5D-16, 2.4D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.126276 1 N dyz 12 -0.957117 1 N dxz + 15 -0.510774 1 N dzz 10 0.330156 1 N dxx + 13 0.180618 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.667313D+00 + MO Center= 1.1D-15, 2.6D-15, 3.2D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.064205 1 N dyz 15 0.734519 1 N dzz + 10 -0.527434 1 N dxx 11 -0.382208 1 N dxy + 13 -0.207085 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.667313D+00 + MO Center= 1.3D-15, 3.1D-15, -1.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.960948 1 N dyy 10 -0.690543 1 N dxx + 15 -0.270405 1 N dzz 12 0.216812 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.667313D+00 + MO Center= 1.6D-15, 3.1D-16, -5.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.466447 1 N dxy 12 -0.647093 1 N dxz + 15 0.311607 1 N dzz 10 -0.307267 1 N dxx + 14 -0.218504 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.667313D+00 + MO Center= 3.8D-15, 2.8D-15, 3.1D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.272000 1 N dxz 11 0.829807 1 N dxy + 14 0.741274 1 N dyz 10 0.203834 1 N dxx + 15 -0.171390 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.114113D+00 + MO Center= -6.7D-16, -6.1D-16, -6.5D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.618636 1 N s 10 -1.261926 1 N dxx + 13 -1.261926 1 N dyy 15 -1.261926 1 N dzz + 2 1.220633 1 N s 1 -0.430877 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.559292D+01 + MO Center= -1.5D-17, -2.0D-17, -1.1D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004049 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.940854D-01 + MO Center= 2.3D-14, 2.3D-14, 2.3D-14, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.624881 1 N s 2 0.509467 1 N s + 1 -0.242587 1 N s + + Vector 3 Occ=0.000000D+00 E= 7.460273D-02 + MO Center= -5.1D-16, 3.1D-15, -3.5D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.474544 1 N pz 8 0.452351 1 N py + 6 -0.354044 1 N pz 5 0.337487 1 N py + + Vector 4 Occ=0.000000D+00 E= 7.460273D-02 + MO Center= -4.3D-14, -2.6D-14, -1.8D-14, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.532303 1 N px 4 0.397137 1 N px + 8 0.320303 1 N py 5 0.238969 1 N py + 9 0.222184 1 N pz 6 0.165766 1 N pz + + Vector 5 Occ=0.000000D+00 E= 7.460273D-02 + MO Center= 1.1D-14, -1.0D-14, -1.1D-14, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.400935 1 N pz 7 0.382709 1 N px + 8 -0.357898 1 N py 6 -0.299127 1 N pz + 4 0.285529 1 N px 5 -0.267018 1 N py + + Vector 6 Occ=0.000000D+00 E= 6.979244D-01 + MO Center= 8.6D-14, 8.7D-14, 8.9D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.990706 1 N s 2 -1.288313 1 N s + 10 -0.345565 1 N dxx 13 -0.345565 1 N dyy + 15 -0.345565 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.551538D-01 + MO Center= -5.9D-14, 3.2D-15, 8.3D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.029990 1 N px 7 -0.933859 1 N px + + Vector 8 Occ=0.000000D+00 E= 7.551538D-01 + MO Center= -8.8D-15, 1.4D-14, -6.9D-14, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.013308 1 N pz 9 -0.918734 1 N pz + 5 -0.201730 1 N py 8 0.182902 1 N py + + Vector 9 Occ=0.000000D+00 E= 7.551538D-01 + MO Center= -7.4D-15, -9.3D-14, -1.8D-14, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.020228 1 N py 8 -0.925008 1 N py + 6 0.192620 1 N pz 9 -0.174643 1 N pz + + Vector 10 Occ=0.000000D+00 E= 1.847850D+00 + MO Center= -3.4D-17, -2.0D-16, -1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.261518 1 N dxy 14 0.617642 1 N dyz + 10 -0.513296 1 N dxx 15 0.458870 1 N dzz + 12 0.270363 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.847850D+00 + MO Center= 1.7D-16, -1.2D-16, -1.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.330571 1 N dyz 12 -0.973965 1 N dxz + 11 -0.516419 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.847850D+00 + MO Center= -1.2D-17, 3.2D-16, 2.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.975487 1 N dyy 15 -0.648677 1 N dzz + 10 -0.326809 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.847850D+00 + MO Center= -7.8D-17, 2.1D-17, 4.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.987869 1 N dxy 10 0.764245 1 N dxx + 15 -0.555503 1 N dzz 12 -0.301352 1 N dxz + 14 0.246675 1 N dyz 13 -0.208742 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.847850D+00 + MO Center= 1.8D-17, 1.7D-17, -2.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.365709 1 N dxz 14 0.886085 1 N dyz + 11 -0.385677 1 N dxy 15 -0.235192 1 N dzz + 10 0.211140 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 3.203844D+00 + MO Center= -7.7D-16, -7.9D-16, -7.7D-16, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.600303 1 N s 10 -1.258742 1 N dxx + 13 -1.258742 1 N dyy 15 -1.258742 1 N dzz + 2 1.232884 1 N s 1 -0.429429 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 8 7 9 6 11 + overlap 1.000 0.996 0.724 0.830 0.832 0.842 0.811 0.724 0.996 0.758 + + + alpha 11 12 13 14 15 + beta 11 12 10 14 15 + overlap 0.593 0.879 0.714 0.746 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7570 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.61E-4 2.63E-4 2.65E-4 4.41E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.87E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.11 0.11 0.11 0.11 0.11 0.11 1.87E-2 0.0 0.0 0.0 +dft:xcrho 36 51 66 2.00E-2 2.50E-2 2.90E-2 2.56E-2 2.67E-2 2.78E-2 4.22E-4 0.0 0.0 0.0 +dft:tabcd 36 51 66 1.60E-2 1.87E-2 2.20E-2 1.77E-2 1.84E-2 1.90E-2 2.88E-4 0.0 0.0 0.0 +dft:ebf 36 51 66 8.00E-3 1.12E-2 1.40E-2 6.96E-3 7.35E-3 7.84E-3 1.19E-4 0.0 0.0 0.0 +dft:excf 36 51 66 2.90E-2 3.22E-2 3.40E-2 3.25E-2 3.45E-2 3.66E-2 5.55E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 6.33E-4 6.34E-4 6.34E-4 4.88E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.20E-5 4.40E-5 4.63E-5 7.71E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.08E-3 1.08E-3 1.08E-3 9.00E-5 0.0 0.0 0.0 +dft:diis 6 6 6 0.0 0.0 0.0 3.79E-3 3.79E-3 3.79E-3 6.32E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.11 0.11 0.11 0.11 0.11 0.11 1.88E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 0.0 0.0 2.25E-3 2.32E-3 2.34E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.75E-3 5.00E-3 4.96E-3 4.98E-3 4.99E-3 4.99E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.14 0.14 0.14 0.15 0.15 0.15 0.15 0.0 0.0 0.0 +dft:total 1 1 1 0.14 0.15 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm06-2x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F T F F F 1.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M06-2X Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 6.7 + Time prior to 1st pass: 6.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5311737139 -5.45D+01 2.33D-02 1.25D-01 6.7 + 1.22D-03 5.49D-03 + d= 0,ls=0.0,diis 2 -54.5821903761 -5.10D-02 1.73D-03 2.62D-03 6.7 + 5.53D-03 1.06D-02 + d= 0,ls=0.0,diis 3 -54.5854847794 -3.29D-03 1.98D-03 3.79D-04 6.8 + 2.79D-03 1.07D-03 + d= 0,ls=0.0,diis 4 -54.5860978423 -6.13D-04 1.37D-04 4.00D-06 6.8 + 1.29D-04 1.88D-06 + d= 0,ls=0.0,diis 5 -54.5860998129 -1.97D-06 2.01D-05 7.62D-08 6.8 + 8.26D-06 1.13D-08 + d= 0,ls=0.0,diis 6 -54.5860998404 -2.76D-08 1.03D-06 1.91D-10 6.8 + 3.13D-07 3.21D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.586099840415 + One electron energy = -74.036102041993 + Coulomb energy = 26.246845561840 + Exchange-Corr. energy = -6.796843360262 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999477273 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.568198D+01 + MO Center= -3.1D-17, -1.5D-17, -4.6D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001531 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.163923D+00 + MO Center= -1.8D-14, -1.8D-14, -1.8D-14, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.613452 1 N s 3 0.460608 1 N s + 1 -0.251829 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.830478D-01 + MO Center= 1.2D-14, 2.4D-14, 5.0D-15, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.670656 1 N py 4 0.383440 1 N px + 8 0.273383 1 N py 6 0.199516 1 N pz + 7 0.156304 1 N px + + Vector 4 Occ=1.000000D+00 E=-5.830478D-01 + MO Center= -7.0D-15, -2.6D-15, 1.5D-15, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.626538 1 N pz 4 -0.485534 1 N px + 9 0.255399 1 N pz 7 -0.197921 1 N px + + Vector 5 Occ=1.000000D+00 E=-5.830478D-01 + MO Center= 5.6D-15, -1.1D-14, 4.4D-15, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.503828 1 N px 6 0.451946 1 N pz + 5 -0.422509 1 N py 7 0.205378 1 N px + 9 0.184229 1 N pz 8 -0.172230 1 N py + + Vector 6 Occ=0.000000D+00 E= 5.996691D-01 + MO Center= -8.4D-15, -1.1D-14, 1.6D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.804796 1 N pz 6 -0.605089 1 N pz + 8 -0.600014 1 N py 7 -0.461931 1 N px + 5 0.451123 1 N py 4 0.347305 1 N px + + Vector 7 Occ=0.000000D+00 E= 5.996691D-01 + MO Center= -8.1D-14, 2.4D-14, -2.8D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.003565 1 N px 4 -0.754535 1 N px + 9 0.354505 1 N pz 8 -0.297116 1 N py + 6 -0.266536 1 N pz 5 0.223388 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.996691D-01 + MO Center= -2.6D-15, -1.1D-13, -8.2D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.879090 1 N py 9 0.669122 1 N pz + 5 -0.660948 1 N py 6 -0.503082 1 N pz + + Vector 9 Occ=0.000000D+00 E= 6.717864D-01 + MO Center= 9.0D-14, 9.3D-14, 9.3D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.008350 1 N s 2 -1.262604 1 N s + 10 -0.325202 1 N dxx 13 -0.325202 1 N dyy + 15 -0.325202 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.670585D+00 + MO Center= 7.4D-16, -7.8D-17, 3.6D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.902245 1 N dzz 11 0.652786 1 N dxy + 10 -0.596156 1 N dxx 13 -0.306089 1 N dyy + 14 0.215146 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.670585D+00 + MO Center= 3.4D-15, 1.5D-15, 7.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.018053 1 N dxy 14 0.962006 1 N dyz + 10 0.580150 1 N dxx 13 -0.357261 1 N dyy + 15 -0.222889 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.670585D+00 + MO Center= 9.1D-16, 3.4D-15, 7.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.007291 1 N dxy 12 0.911580 1 N dxz + 13 0.592874 1 N dyy 14 -0.315945 1 N dyz + 15 -0.300520 1 N dzz 10 -0.292353 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.670585D+00 + MO Center= 9.6D-16, 3.3D-15, 3.2D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.173492 1 N dyz 13 0.626480 1 N dyy + 12 -0.531122 1 N dxz 10 -0.470088 1 N dxx + 11 -0.254932 1 N dxy 15 -0.156392 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.670585D+00 + MO Center= 3.5D-15, 1.3D-15, 1.5D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.369414 1 N dxz 14 0.742531 1 N dyz + 11 -0.676618 1 N dxy 13 -0.186272 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 3.114629D+00 + MO Center= -9.5D-16, -9.9D-16, -9.9D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.633638 1 N s 10 -1.264315 1 N dxx + 13 -1.264315 1 N dyy 15 -1.264315 1 N dzz + 2 1.212011 1 N s 1 -0.431008 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.560249D+01 + MO Center= -1.4D-17, -1.7D-17, -1.7D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004382 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.939336D-01 + MO Center= 2.8D-14, 2.8D-14, 2.8D-14, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.575298 1 N s 2 0.497155 1 N s + 1 -0.234797 1 N s + + Vector 3 Occ=0.000000D+00 E= 6.658150D-02 + MO Center= -4.0D-14, -2.2D-14, -5.9D-14, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.560925 1 N pz 7 0.378977 1 N px + 6 0.346376 1 N pz 4 0.234022 1 N px + 8 0.207769 1 N py + + Vector 4 Occ=0.000000D+00 E= 6.658150D-02 + MO Center= -1.3D-14, -2.9D-15, 8.3D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.564973 1 N px 9 -0.416455 1 N pz + 4 0.348876 1 N px 6 -0.257165 1 N pz + + Vector 5 Occ=0.000000D+00 E= 6.658150D-02 + MO Center= 5.5D-15, -2.3D-14, 2.9D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.670419 1 N py 5 0.413990 1 N py + 7 -0.196493 1 N px + + Vector 6 Occ=0.000000D+00 E= 6.743951D-01 + MO Center= -2.7D-14, -2.9D-14, -3.0D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.052142 1 N s 2 -1.238802 1 N s + 10 -0.390068 1 N dxx 13 -0.390068 1 N dyy + 15 -0.390068 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.447767D-01 + MO Center= 3.2D-14, 5.6D-17, -7.1D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.040587 1 N px 7 -0.887150 1 N px + 6 -0.229879 1 N pz 9 0.195983 1 N pz + + Vector 8 Occ=0.000000D+00 E= 7.447767D-01 + MO Center= 1.2D-14, 4.3D-14, 5.4D-14, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.822864 1 N pz 9 -0.701531 1 N pz + 5 0.652816 1 N py 8 -0.556557 1 N py + 4 0.179999 1 N px 7 -0.153458 1 N px + + Vector 9 Occ=0.000000D+00 E= 7.447767D-01 + MO Center= -2.7D-16, 1.5D-15, -1.2D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.842317 1 N py 8 -0.718115 1 N py + 6 -0.636965 1 N pz 9 0.543043 1 N pz + + Vector 10 Occ=0.000000D+00 E= 1.788635D+00 + MO Center= 1.1D-15, 6.0D-16, 3.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.487992 1 N dxy 13 -0.475125 1 N dyy + 10 0.281346 1 N dxx 14 0.264311 1 N dyz + 15 0.193779 1 N dzz 12 0.176409 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.788635D+00 + MO Center= 7.2D-16, 6.3D-16, -1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.828108 1 N dxx 11 -0.683892 1 N dxy + 13 -0.685594 1 N dyy 12 -0.410998 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.788635D+00 + MO Center= 2.8D-16, 6.2D-16, 1.0D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.000236 1 N dyz 15 -0.730805 1 N dzz + 13 0.500633 1 N dyy 12 -0.482318 1 N dxz + 11 0.302522 1 N dxy 10 0.230173 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.788635D+00 + MO Center= 6.3D-16, -1.0D-16, 9.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.549826 1 N dxz 15 -0.414761 1 N dzz + 10 0.330155 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.788635D+00 + MO Center= 2.8D-16, 1.0D-15, 9.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.384055 1 N dyz 15 0.485836 1 N dzz + 11 -0.455958 1 N dxy 12 0.406658 1 N dxz + 10 -0.270369 1 N dxx 13 -0.215467 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 3.188680D+00 + MO Center= 1.0D-15, 1.0D-15, 1.0D-15, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.540153 1 N s 2 1.287436 1 N s + 10 -1.245810 1 N dxx 13 -1.245810 1 N dyy + 15 -1.245810 1 N dzz 1 -0.434470 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 9 7 8 6 12 + overlap 1.000 0.997 0.653 0.867 0.715 0.752 0.760 0.892 0.996 0.490 + + + alpha 11 12 13 14 15 + beta 10 11 12 14 15 + overlap 0.777 0.769 0.664 0.698 0.998 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7557 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.62E-4 2.64E-4 2.67E-4 4.45E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.10 0.11 0.11 0.11 0.11 0.11 1.86E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 2.50E-2 2.70E-2 2.80E-2 2.61E-2 2.68E-2 2.79E-2 4.66E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.70E-2 1.85E-2 1.90E-2 1.76E-2 1.82E-2 1.88E-2 3.13E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 8.00E-3 1.02E-2 1.20E-2 7.11E-3 7.33E-3 7.58E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 36 51 60 3.10E-2 3.20E-2 3.30E-2 3.34E-2 3.45E-2 3.59E-2 5.98E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 6.16E-4 6.18E-4 6.20E-4 4.77E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.41E-5 4.58E-5 4.79E-5 7.99E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.09E-3 1.09E-3 1.09E-3 9.09E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 3.84E-3 3.84E-3 3.84E-3 6.40E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.10 0.11 0.11 0.11 0.11 0.11 1.87E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.00E-3 1.00E-3 2.27E-3 2.34E-3 2.37E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.00E-3 5.00E-3 5.01E-3 5.03E-3 5.04E-3 5.04E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.13 0.14 0.14 0.15 0.15 0.15 0.15 0.0 0.0 0.0 +dft:total 1 1 1 0.14 0.14 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm06-hf uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F T F F F 1.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M06-HF Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 6.8 + Time prior to 1st pass: 6.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5195346209 -5.45D+01 2.35D-02 1.32D-01 6.9 + 5.55D-03 1.82D-02 + d= 0,ls=0.0,diis 2 -54.5769548188 -5.74D-02 2.88D-03 4.52D-03 6.9 + 4.61D-03 9.69D-03 + d= 0,ls=0.0,diis 3 -54.5804589553 -3.50D-03 1.83D-03 4.69D-04 6.9 + 3.28D-03 1.03D-03 + d= 0,ls=0.0,diis 4 -54.5813406194 -8.82D-04 7.22D-04 2.57D-05 6.9 + 2.30D-03 1.68D-04 + d= 0,ls=0.0,diis 5 -54.5814755322 -1.35D-04 4.51D-05 5.67D-07 6.9 + 4.14D-05 1.01D-07 + d= 0,ls=0.0,diis 6 -54.5814757420 -2.10D-07 6.55D-06 7.21D-09 7.0 + 1.09D-05 2.85D-09 + d= 0,ls=0.0,diis 7 -54.5814757462 -4.29D-09 2.82D-07 1.06D-11 7.0 + 8.80D-07 2.30D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.581475746241 + One electron energy = -74.064829406273 + Coulomb energy = 26.285767233318 + Exchange-Corr. energy = -6.802413573285 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999508337 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.568403D+01 + MO Center= -9.1D-18, -7.6D-18, -7.5D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001197 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.163519D+00 + MO Center= -5.8D-15, -5.8D-15, -5.6D-15, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.607599 1 N s 3 0.464466 1 N s + 1 -0.251474 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.869309D-01 + MO Center= 4.1D-16, -2.5D-16, -2.7D-15, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.539132 1 N pz 4 0.516006 1 N px + 5 0.302305 1 N py 9 -0.211240 1 N pz + 7 0.202178 1 N px + + Vector 4 Occ=1.000000D+00 E=-5.869309D-01 + MO Center= -5.1D-16, -1.5D-15, -9.6D-16, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.589099 1 N py 4 -0.522099 1 N px + 8 0.230817 1 N py 7 -0.204566 1 N px + 6 -0.169381 1 N pz + + Vector 5 Occ=1.000000D+00 E=-5.869309D-01 + MO Center= 3.4D-15, 5.0D-15, 6.7D-15, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.573551 1 N pz 5 0.458136 1 N py + 4 0.330855 1 N px 9 0.224725 1 N pz + 8 0.179504 1 N py + + Vector 6 Occ=0.000000D+00 E= 6.273756D-01 + MO Center= -3.1D-14, -1.3D-14, -2.0D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.015112 1 N px 4 -0.754788 1 N px + 8 0.438558 1 N py 5 -0.326091 1 N py + + Vector 7 Occ=0.000000D+00 E= 6.273756D-01 + MO Center= 8.3D-15, -1.6D-14, -2.0D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.826388 1 N pz 8 0.655734 1 N py + 6 -0.614462 1 N pz 5 -0.487572 1 N py + 7 -0.338297 1 N px 4 0.251541 1 N px + + Vector 8 Occ=0.000000D+00 E= 6.273756D-01 + MO Center= -1.3D-15, 4.1D-15, -3.7D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.777836 1 N py 9 -0.734757 1 N pz + 5 -0.578361 1 N py 6 0.546330 1 N pz + 7 -0.287146 1 N px 4 0.213508 1 N px + + Vector 9 Occ=0.000000D+00 E= 7.100084D-01 + MO Center= 2.4D-14, 2.5D-14, 2.5D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.981087 1 N s 2 -1.283346 1 N s + 10 -0.305419 1 N dxx 13 -0.305419 1 N dyy + 15 -0.305419 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.677707D+00 + MO Center= -1.3D-17, 8.5D-16, 3.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.953644 1 N dxy 12 0.786087 1 N dxz + 14 -0.648755 1 N dyz 13 0.529021 1 N dyy + 15 -0.494814 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.677707D+00 + MO Center= -2.7D-17, -1.5D-16, 7.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.840106 1 N dzz 11 0.681486 1 N dxy + 10 -0.664846 1 N dxx 14 -0.417635 1 N dyz + 13 -0.175260 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.677707D+00 + MO Center= 5.8D-16, 4.1D-16, 3.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.211449 1 N dxy 14 1.085262 1 N dyz + 12 -0.489417 1 N dxz 10 0.194077 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.677707D+00 + MO Center= 5.2D-16, 1.4D-15, 4.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.000362 1 N dyz 10 -0.654022 1 N dxx + 13 0.643022 1 N dyy 11 -0.397027 1 N dxy + 12 0.398698 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.677707D+00 + MO Center= 1.6D-15, 6.0D-16, 1.1D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.406930 1 N dxz 13 -0.511464 1 N dyy + 14 0.475584 1 N dyz 10 0.302321 1 N dxx + 15 0.209143 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.122807D+00 + MO Center= -3.5D-16, -3.4D-16, -3.6D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.665527 1 N s 10 -1.269238 1 N dxx + 13 -1.269238 1 N dyy 15 -1.269238 1 N dzz + 2 1.193028 1 N s 1 -0.431292 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.561576D+01 + MO Center= -9.1D-19, 2.9D-18, 1.7D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004967 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.997696D-01 + MO Center= 9.6D-15, 9.8D-15, 9.7D-15, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.552516 1 N s 2 0.475441 1 N s + 1 -0.227487 1 N s + + Vector 3 Occ=0.000000D+00 E= 5.978384D-02 + MO Center= -1.2D-14, 5.5D-16, 1.3D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.718887 1 N px 4 0.404015 1 N px + + Vector 4 Occ=0.000000D+00 E= 5.978384D-02 + MO Center= -1.9D-15, 3.1D-15, -1.2D-14, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.692852 1 N pz 6 0.389383 1 N pz + 8 -0.216189 1 N py + + Vector 5 Occ=0.000000D+00 E= 5.978384D-02 + MO Center= -3.5D-15, -2.2D-14, -6.8D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.694154 1 N py 5 0.390114 1 N py + 9 0.204604 1 N pz + + Vector 6 Occ=0.000000D+00 E= 6.791687D-01 + MO Center= -2.9D-14, -3.0D-14, -3.2D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.075331 1 N s 2 -1.219073 1 N s + 10 -0.409288 1 N dxx 13 -0.409288 1 N dyy + 15 -0.409288 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.523400D-01 + MO Center= 4.6D-17, -1.2D-16, -1.3D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.888548 1 N px 7 -0.735282 1 N px + 6 -0.514891 1 N pz 9 0.426077 1 N pz + 5 -0.322001 1 N py 8 0.266459 1 N py + + Vector 8 Occ=0.000000D+00 E= 7.523400D-01 + MO Center= 3.3D-14, 1.7D-14, 4.6D-14, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.836649 1 N pz 9 -0.692336 1 N pz + 4 0.599086 1 N px 7 -0.495750 1 N px + 5 0.315321 1 N py 8 -0.260932 1 N py + + Vector 9 Occ=0.000000D+00 E= 7.523400D-01 + MO Center= 1.8D-15, 1.8D-14, -8.4D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.977344 1 N py 8 -0.808763 1 N py + 6 -0.439567 1 N pz 9 0.363747 1 N pz + + Vector 10 Occ=0.000000D+00 E= 1.778858D+00 + MO Center= 2.9D-16, 2.0D-16, 7.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.597213 1 N dxz 14 0.438001 1 N dyz + 15 -0.264037 1 N dzz 11 0.201928 1 N dxy + 13 0.174276 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.778858D+00 + MO Center= 2.9D-16, 8.7D-16, 2.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.962756 1 N dyz 13 -0.689962 1 N dyy + 11 -0.628998 1 N dxy 15 0.583569 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.778858D+00 + MO Center= 1.8D-17, 7.2D-16, 5.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.126933 1 N dyz 13 0.643704 1 N dyy + 11 -0.523729 1 N dxy 12 -0.460180 1 N dxz + 15 -0.336857 1 N dzz 10 -0.306847 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.778858D+00 + MO Center= 4.7D-16, 1.7D-16, 5.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.275523 1 N dxy 10 -0.567217 1 N dxx + 15 0.496854 1 N dzz 14 0.469019 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.778858D+00 + MO Center= 6.5D-16, 1.2D-16, 5.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.813839 1 N dxy 10 0.751487 1 N dxx + 14 0.625540 1 N dyz 15 -0.478953 1 N dzz + 12 -0.457775 1 N dxz 13 -0.272535 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 3.159833D+00 + MO Center= 1.1D-15, 1.1D-15, 1.1D-15, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.517242 1 N s 2 1.314167 1 N s + 10 -1.239350 1 N dxx 13 -1.239350 1 N dyy + 15 -1.239350 1 N dzz 1 -0.437393 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 3 5 8 7 9 6 11 + overlap 1.000 0.997 0.636 0.622 0.730 0.618 0.721 0.811 0.994 0.808 + + + alpha 11 12 13 14 15 + beta 13 14 12 10 15 + overlap 0.744 0.772 0.791 0.738 0.996 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7562 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 0.0 0.0 0.0 3.06E-4 3.10E-4 3.14E-4 4.48E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.77E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 7 7 7 0.12 0.12 0.13 0.13 0.13 0.13 1.86E-2 0.0 0.0 0.0 +dft:xcrho 42 59 70 3.00E-2 3.25E-2 3.40E-2 3.02E-2 3.13E-2 3.30E-2 4.71E-4 0.0 0.0 0.0 +dft:tabcd 42 59 70 1.80E-2 2.07E-2 2.30E-2 2.05E-2 2.09E-2 2.18E-2 3.12E-4 0.0 0.0 0.0 +dft:ebf 42 59 70 1.00E-2 1.05E-2 1.20E-2 8.25E-3 8.56E-3 8.87E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 42 59 70 3.50E-2 3.67E-2 3.80E-2 3.90E-2 4.04E-2 4.19E-2 5.98E-4 0.0 0.0 0.0 +dft:diag 15 15 15 9.99E-4 1.00E-3 1.00E-3 7.17E-4 7.19E-4 7.21E-4 4.80E-5 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 4.86E-5 5.21E-5 5.56E-5 7.94E-6 0.0 0.0 0.0 +dft:bld12 14 14 14 2.00E-3 2.25E-3 3.00E-3 1.31E-3 1.31E-3 1.32E-3 9.40E-5 0.0 0.0 0.0 +dft:diis 7 7 7 3.00E-3 3.25E-3 4.00E-3 4.48E-3 4.48E-3 4.48E-3 6.40E-4 0.0 0.0 0.0 +dft:fockb 7 7 7 0.12 0.12 0.13 0.13 0.13 0.13 1.87E-2 0.0 0.0 0.0 +dft:dgemm 106 106 106 2.00E-3 2.25E-3 3.00E-3 2.69E-3 2.76E-3 2.79E-3 2.63E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.75E-3 5.00E-3 5.04E-3 5.05E-3 5.06E-3 5.06E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.15 0.16 0.16 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft:total 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.10D+02 + with a timing overhead of 1.64D-04s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm08-hx uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F T F F F 1.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M08-HX Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 7.0 + Time prior to 1st pass: 7.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.4762416533 -5.45D+01 2.15D-02 1.08D-01 7.0 + 3.10D-03 1.64D-02 + d= 0,ls=0.0,diis 2 -54.5214121708 -4.52D-02 2.22D-03 2.56D-03 7.0 + 4.31D-03 6.46D-03 + d= 0,ls=0.0,diis 3 -54.5238043772 -2.39D-03 1.69D-03 2.89D-04 7.1 + 2.46D-03 7.33D-04 + d= 0,ls=0.0,diis 4 -54.5242732396 -4.69D-04 1.73D-04 4.71D-06 7.1 + 2.89D-04 6.58D-06 + d= 0,ls=0.0,diis 5 -54.5242779616 -4.72D-06 9.39D-06 2.32D-08 7.1 + 2.90D-06 2.51D-09 + d= 0,ls=0.0,diis 6 -54.5242779693 -7.74D-09 1.54D-06 4.48D-10 7.1 + 6.28D-07 4.14D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.524277969332 + One electron energy = -74.015112844203 + Coulomb energy = 26.224743020892 + Exchange-Corr. energy = -6.733908146022 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999442268 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.569978D+01 + MO Center= 3.8D-17, 4.4D-17, 3.4D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002878 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.189241D+00 + MO Center= 3.0D-14, 3.0D-14, 3.0D-14, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.616038 1 N s 3 0.414363 1 N s + 1 -0.245805 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.770235D-01 + MO Center= -2.0D-14, -1.3D-14, -3.9D-14, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.640716 1 N pz 4 0.375195 1 N px + 9 0.271975 1 N pz 5 0.270373 1 N py + 7 0.159265 1 N px + + Vector 4 Occ=1.000000D+00 E=-5.770235D-01 + MO Center= -1.6D-15, -9.7D-15, 1.7D-14, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.601810 1 N py 6 -0.422973 1 N pz + 4 0.288630 1 N px 8 0.255460 1 N py + 9 -0.179546 1 N pz + + Vector 5 Occ=1.000000D+00 E=-5.770235D-01 + MO Center= 5.2D-15, 6.2D-15, 5.9D-15, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.632701 1 N px 5 -0.434871 1 N py + 7 0.268573 1 N px 6 -0.186992 1 N pz + 8 -0.184597 1 N py + + Vector 6 Occ=0.000000D+00 E= 6.041235D-01 + MO Center= -1.4D-14, 7.2D-15, 6.2D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.865751 1 N px 4 -0.658472 1 N px + 8 -0.516485 1 N py 9 -0.445072 1 N pz + 5 0.392828 1 N py 6 0.338512 1 N pz + + Vector 7 Occ=0.000000D+00 E= 6.041235D-01 + MO Center= 8.1D-16, -2.7D-14, 3.2D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.866288 1 N pz 8 -0.679955 1 N py + 6 -0.658881 1 N pz 5 0.517159 1 N py + + Vector 8 Occ=0.000000D+00 E= 6.041235D-01 + MO Center= 2.2D-13, 2.2D-13, 1.7D-13, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.696617 1 N py 7 0.680639 1 N px + 5 -0.529832 1 N py 4 -0.517680 1 N px + 9 0.515583 1 N pz 6 -0.392141 1 N pz + + Vector 9 Occ=0.000000D+00 E= 6.803307D-01 + MO Center= -2.0D-13, -2.0D-13, -2.0D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.045684 1 N s 2 -1.230426 1 N s + 10 -0.349477 1 N dxx 13 -0.349477 1 N dyy + 15 -0.349477 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.647937D+00 + MO Center= -2.6D-15, -6.0D-15, -5.7D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.828834 1 N dzz 13 0.792157 1 N dyy + 11 0.474665 1 N dxy 14 0.311210 1 N dyz + 12 -0.214929 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.647937D+00 + MO Center= -5.0D-15, -2.1D-15, -5.8D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.819401 1 N dxx 14 -0.716847 1 N dyz + 15 -0.550444 1 N dzz 11 -0.529546 1 N dxy + 12 0.334998 1 N dxz 13 -0.268957 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.647937D+00 + MO Center= -2.1D-15, 5.7D-16, 4.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.261818 1 N dxz 14 -0.512142 1 N dyz + 11 -0.503419 1 N dxy 10 -0.480786 1 N dxx + 13 0.463233 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.647937D+00 + MO Center= -4.9D-15, -5.7D-15, -3.6D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.451665 1 N dxy 12 0.820989 1 N dxz + 13 -0.238955 1 N dyy 10 0.183131 1 N dxx + 14 -0.176464 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.647937D+00 + MO Center= -3.0D-15, -4.1D-15, -2.6D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.447705 1 N dyz 12 0.758535 1 N dxz + 11 -0.365392 1 N dxy 10 0.250090 1 N dxx + 13 -0.168718 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 3.110370D+00 + MO Center= 1.4D-15, 1.3D-15, 1.4D-15, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.599322 1 N s 10 -1.257544 1 N dxx + 13 -1.257544 1 N dyy 15 -1.257544 1 N dzz + 2 1.243362 1 N s 1 -0.432196 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.561069D+01 + MO Center= 2.4D-17, 3.6D-17, 3.2D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.005490 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.937522D-01 + MO Center= -5.0D-14, -5.0D-14, -5.0D-14, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.538313 1 N s 2 0.522900 1 N s + 1 -0.234531 1 N s + + Vector 3 Occ=0.000000D+00 E= 8.140978D-02 + MO Center= -2.1D-14, 1.6D-14, 5.5D-14, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.639610 1 N pz 6 0.398614 1 N pz + 7 -0.235791 1 N px 8 0.183157 1 N py + + Vector 4 Occ=0.000000D+00 E= 8.140978D-02 + MO Center= 9.2D-14, 6.1D-14, 1.6D-14, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.581701 1 N px 8 0.386108 1 N py + 4 0.362524 1 N px 5 0.240627 1 N py + + Vector 5 Occ=0.000000D+00 E= 8.140978D-02 + MO Center= 1.8D-15, -3.6D-15, 1.6D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.561800 1 N py 5 0.350121 1 N py + 7 -0.322913 1 N px 9 -0.279917 1 N pz + 4 -0.201243 1 N px 6 -0.174448 1 N pz + + Vector 6 Occ=0.000000D+00 E= 7.103968D-01 + MO Center= 2.1D-14, 2.2D-14, 2.3D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.063006 1 N s 2 -1.228861 1 N s + 10 -0.390026 1 N dxx 13 -0.390026 1 N dyy + 15 -0.390026 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.460831D-01 + MO Center= -8.1D-15, 1.2D-14, -3.3D-14, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.973096 1 N pz 9 -0.832056 1 N pz + 5 -0.363338 1 N py 8 0.310676 1 N py + 4 0.233305 1 N px 7 -0.199490 1 N px + + Vector 8 Occ=0.000000D+00 E= 7.460831D-01 + MO Center= -3.0D-14, -6.0D-14, -1.5D-14, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.929538 1 N py 8 -0.794811 1 N py + 4 0.462046 1 N px 7 -0.395077 1 N px + 6 0.236296 1 N pz 9 -0.202047 1 N pz + + Vector 9 Occ=0.000000D+00 E= 7.460831D-01 + MO Center= -6.5D-15, 2.4D-15, 2.4D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.930293 1 N px 7 -0.795456 1 N px + 5 -0.370551 1 N py 6 -0.361400 1 N pz + 8 0.316843 1 N py 9 0.309019 1 N pz + + Vector 10 Occ=0.000000D+00 E= 1.818413D+00 + MO Center= 2.5D-16, 3.7D-16, 2.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.997001 1 N dxy 10 0.665229 1 N dxx + 14 -0.600557 1 N dyz 15 -0.599932 1 N dzz + 12 0.178596 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.818413D+00 + MO Center= -9.8D-18, -2.0D-17, 1.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.049690 1 N dyz 15 -0.699184 1 N dzz + 11 -0.653710 1 N dxy 10 0.371697 1 N dxx + 13 0.327487 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.818413D+00 + MO Center= 1.6D-16, 5.7D-16, 4.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.912223 1 N dyy 10 -0.644771 1 N dxx + 11 0.591502 1 N dxy 15 -0.267452 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.818413D+00 + MO Center= 2.3D-16, 1.7D-16, 3.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.235940 1 N dyz 11 1.089209 1 N dxy + 15 0.280601 1 N dzz 13 -0.237136 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.818413D+00 + MO Center= 2.9D-16, -1.9D-17, 2.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.718108 1 N dxz 11 -0.205918 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 3.182645D+00 + MO Center= -9.0D-16, -9.0D-16, -9.0D-16, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.538997 1 N s 2 1.286712 1 N s + 10 -1.245763 1 N dxx 13 -1.245763 1 N dyy + 15 -1.245763 1 N dzz 1 -0.432370 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 5 9 7 8 6 12 + overlap 1.000 0.998 0.652 0.609 0.664 0.922 0.876 0.863 0.997 0.694 + + + alpha 11 12 13 14 15 + beta 10 14 10 11 15 + overlap 0.583 0.772 0.636 0.637 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7545 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 2.00E-3 2.00E-3 2.00E-3 2.79E-4 2.81E-4 2.84E-4 4.73E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 8.30E-2 8.45E-2 8.60E-2 8.92E-2 8.92E-2 8.92E-2 1.49E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 2.30E-2 2.80E-2 3.40E-2 2.60E-2 2.68E-2 2.78E-2 4.63E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.30E-2 1.65E-2 2.10E-2 1.75E-2 1.81E-2 1.98E-2 3.30E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 1.00E-3 5.75E-3 9.00E-3 7.09E-3 7.34E-3 7.83E-3 1.30E-4 0.0 0.0 0.0 +dft:excf 36 51 60 1.00E-2 1.20E-2 1.40E-2 1.13E-2 1.16E-2 1.22E-2 2.04E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.16E-4 6.17E-4 6.21E-4 4.78E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 9.99E-4 1.00E-3 1.00E-3 4.96E-5 5.17E-5 5.58E-5 9.30E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.08E-3 1.08E-3 1.08E-3 9.03E-5 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.50E-3 6.00E-3 3.83E-3 3.83E-3 3.83E-3 6.39E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 8.60E-2 8.75E-2 8.90E-2 8.99E-2 8.99E-2 8.99E-2 1.50E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.50E-3 5.00E-3 2.27E-3 2.34E-3 2.37E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.25E-3 5.00E-3 5.06E-3 5.08E-3 5.08E-3 5.08E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm08-so uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F T F F F 1.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M08-SO Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 7.1 + Time prior to 1st pass: 7.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.4378003575 -5.44D+01 2.12D-02 1.05D-01 7.1 + 3.55D-03 1.13D-02 + d= 0,ls=0.0,diis 2 -54.4828815211 -4.51D-02 2.34D-03 3.06D-03 7.2 + 3.91D-03 6.02D-03 + d= 0,ls=0.0,diis 3 -54.4851131238 -2.23D-03 1.60D-03 2.83D-04 7.2 + 2.27D-03 7.00D-04 + d= 0,ls=0.0,diis 4 -54.4855434318 -4.30D-04 1.81D-04 5.18D-06 7.2 + 3.29D-04 8.09D-06 + d= 0,ls=0.0,diis 5 -54.4855492976 -5.87D-06 1.04D-05 3.37D-08 7.2 + 9.08D-06 7.86D-09 + d= 0,ls=0.0,diis 6 -54.4855493093 -1.17D-08 1.78D-06 5.58D-10 7.2 + 6.84D-07 3.84D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.485549309271 + One electron energy = -74.019315683830 + Coulomb energy = 26.226832364822 + Exchange-Corr. energy = -6.693065990264 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999441019 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.565622D+01 + MO Center= -7.1D-17, -8.1D-17, -8.6D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002083 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.199432D+00 + MO Center= -5.7D-14, -5.7D-14, -5.7D-14, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.613982 1 N s 3 0.418307 1 N s + 1 -0.246991 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.842105D-01 + MO Center= 7.6D-14, 4.2D-14, 2.1D-14, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.644560 1 N px 5 0.390180 1 N py + 7 0.273957 1 N px 6 0.237279 1 N pz + 8 0.165838 1 N py + + Vector 4 Occ=1.000000D+00 E=-5.842105D-01 + MO Center= -3.3D-14, 5.3D-15, 2.1D-14, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.600227 1 N pz 4 -0.408973 1 N px + 5 0.310592 1 N py 9 0.255114 1 N pz + 7 -0.173825 1 N px + + Vector 5 Occ=1.000000D+00 E=-5.842105D-01 + MO Center= -9.9D-15, -1.4D-14, -8.5D-15, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.612611 1 N py 6 -0.455440 1 N pz + 8 0.260377 1 N py 4 -0.203180 1 N px + 9 -0.193575 1 N pz + + Vector 6 Occ=0.000000D+00 E= 6.050488D-01 + MO Center= -1.1D-13, -1.6D-14, 8.3D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.884065 1 N px 4 -0.672648 1 N px + 9 -0.643715 1 N pz 6 0.489775 1 N pz + + Vector 7 Occ=0.000000D+00 E= 6.050488D-01 + MO Center= -6.3D-14, 9.2D-14, -6.8D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.765377 1 N py 5 -0.582343 1 N py + 9 -0.580650 1 N pz 7 -0.539627 1 N px + 6 0.441792 1 N pz 4 0.410579 1 N px + + Vector 8 Occ=0.000000D+00 E= 6.050488D-01 + MO Center= -2.3D-13, -4.8D-13, -4.2D-13, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.781113 1 N py 9 0.680169 1 N pz + 5 -0.594316 1 N py 6 -0.517512 1 N pz + 7 0.376012 1 N px 4 -0.286091 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.821605D-01 + MO Center= 4.0D-13, 4.0D-13, 4.0D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.044269 1 N s 2 -1.232055 1 N s + 10 -0.349005 1 N dxx 13 -0.349005 1 N dyy + 15 -0.349005 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.664878D+00 + MO Center= 1.9D-15, 5.3D-15, -2.2D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.089468 1 N dxy 13 -0.689217 1 N dyy + 12 -0.601787 1 N dxz 10 0.378680 1 N dxx + 15 0.310537 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.664878D+00 + MO Center= 8.5D-15, -1.5D-15, 1.0D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.870006 1 N dxx 11 -0.675705 1 N dxy + 15 -0.539721 1 N dzz 14 0.443786 1 N dyz + 13 -0.330285 1 N dyy 12 0.178549 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.664878D+00 + MO Center= 6.4D-15, 2.7D-15, 1.2D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.497181 1 N dxz 14 -0.584338 1 N dyz + 11 0.546388 1 N dxy 13 -0.184850 1 N dyy + 10 0.155571 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.664878D+00 + MO Center= 6.3D-15, 1.2D-14, 1.1D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.093654 1 N dyz 15 0.644659 1 N dzz + 12 0.546865 1 N dxz 11 -0.497287 1 N dxy + 13 -0.374316 1 N dyy 10 -0.270343 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.664878D+00 + MO Center= 8.6D-15, 1.4D-14, 1.0D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.115489 1 N dyz 11 0.900360 1 N dxy + 13 0.491539 1 N dyy 15 -0.442522 1 N dzz + 12 0.255655 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 3.152562D+00 + MO Center= -2.0D-15, -2.0D-15, -2.0D-15, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.600113 1 N s 10 -1.257701 1 N dxx + 13 -1.257701 1 N dyy 15 -1.257701 1 N dzz + 2 1.242783 1 N s 1 -0.433297 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.556567D+01 + MO Center= -4.0D-17, -5.1D-17, -4.1D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004763 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.044601D-01 + MO Center= 9.4D-14, 9.4D-14, 9.4D-14, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.530359 1 N s 3 0.525258 1 N s + 1 -0.235637 1 N s + + Vector 3 Occ=0.000000D+00 E= 8.852626D-02 + MO Center= -1.4D-13, -9.7D-14, -1.4D-13, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.442268 1 N px 9 0.424410 1 N pz + 4 0.303688 1 N px 8 0.297851 1 N py + 6 0.291425 1 N pz 5 0.204522 1 N py + + Vector 4 Occ=0.000000D+00 E= 8.852626D-02 + MO Center= 1.5D-14, -3.2D-14, 8.9D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.609240 1 N py 5 0.418341 1 N py + 7 -0.265534 1 N px 4 -0.182332 1 N px + 9 -0.150858 1 N pz + + Vector 5 Occ=0.000000D+00 E= 8.852626D-02 + MO Center= 5.1D-16, 7.0D-16, 8.2D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.511427 1 N pz 7 -0.445343 1 N px + 6 0.351177 1 N pz 4 -0.305799 1 N px + + Vector 6 Occ=0.000000D+00 E= 7.325137D-01 + MO Center= 9.0D-15, 9.4D-15, 1.0D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.058816 1 N s 2 -1.231822 1 N s + 10 -0.383885 1 N dxx 13 -0.383885 1 N dyy + 15 -0.383885 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.625844D-01 + MO Center= 3.6D-15, -1.3D-15, -1.5D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.904158 1 N px 7 -0.797737 1 N px + 6 -0.401963 1 N pz 5 -0.358911 1 N py + 9 0.354651 1 N pz 8 0.316667 1 N py + + Vector 8 Occ=0.000000D+00 E= 7.625844D-01 + MO Center= 7.6D-16, -3.8D-15, 5.0D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.822468 1 N pz 9 -0.725662 1 N pz + 5 -0.647820 1 N py 8 0.571570 1 N py + + Vector 9 Occ=0.000000D+00 E= 7.625844D-01 + MO Center= 2.2D-14, 3.0D-14, 2.1D-14, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.747935 1 N py 8 -0.659901 1 N py + 4 0.527846 1 N px 6 0.519486 1 N pz + 7 -0.465717 1 N px 9 -0.458342 1 N pz + + Vector 10 Occ=0.000000D+00 E= 1.836362D+00 + MO Center= -2.7D-16, -5.8D-16, -1.5D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.876702 1 N dzz 14 0.744904 1 N dyz + 10 -0.546718 1 N dxx 13 -0.329984 1 N dyy + 12 -0.245143 1 N dxz 11 -0.179531 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.836362D+00 + MO Center= -1.6D-16, -2.0D-16, 9.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 -0.735653 1 N dxy 10 0.720674 1 N dxx + 12 -0.620559 1 N dxz 14 0.620840 1 N dyz + 13 -0.540729 1 N dyy 15 -0.179946 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.836362D+00 + MO Center= -1.1D-15, -8.2D-16, -4.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.418143 1 N dxy 14 0.650738 1 N dyz + 10 0.336467 1 N dxx 12 0.336919 1 N dxz + 13 -0.335765 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.836362D+00 + MO Center= -2.2D-16, -1.1D-15, -9.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.099493 1 N dyz 13 0.694959 1 N dyy + 12 -0.551983 1 N dxz 15 -0.436116 1 N dzz + 10 -0.258843 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.836362D+00 + MO Center= -5.4D-16, -1.7D-16, -3.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.461715 1 N dxz 14 0.653706 1 N dyz + 11 -0.639810 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 3.231875D+00 + MO Center= 2.0D-15, 2.0D-15, 2.0D-15, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.549095 1 N s 2 1.280849 1 N s + 10 -1.247651 1 N dxx 13 -1.247651 1 N dyy + 15 -1.247651 1 N dzz 1 -0.433390 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 7 8 9 6 12 + overlap 1.000 0.998 0.880 0.821 0.869 0.821 0.840 0.924 0.998 0.718 + + + alpha 11 12 13 14 15 + beta 11 13 10 13 15 + overlap 0.822 0.596 0.814 0.750 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7535 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 2.50E-4 1.00E-3 2.67E-4 2.68E-4 2.70E-4 4.50E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.77E-2 1.80E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 6 6 6 8.00E-2 8.12E-2 8.20E-2 8.60E-2 8.61E-2 8.61E-2 1.43E-2 0.0 0.0 0.0 +dft:xcrho 36 51 66 2.50E-2 2.67E-2 2.80E-2 2.65E-2 2.67E-2 2.71E-2 4.10E-4 0.0 0.0 0.0 +dft:tabcd 36 51 66 1.40E-2 1.70E-2 1.90E-2 1.77E-2 1.79E-2 1.80E-2 2.73E-4 0.0 0.0 0.0 +dft:ebf 36 51 66 5.00E-3 7.00E-3 8.00E-3 7.18E-3 7.36E-3 7.60E-3 1.15E-4 0.0 0.0 0.0 +dft:excf 36 51 66 1.00E-2 1.17E-2 1.30E-2 1.15E-2 1.16E-2 1.18E-2 1.79E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.15E-4 6.16E-4 6.17E-4 4.75E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 1.00E-3 1.00E-3 1.00E-3 4.60E-5 5.12E-5 5.63E-5 9.38E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.08E-3 1.08E-3 1.09E-3 9.05E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 5.00E-3 3.82E-3 3.82E-3 3.82E-3 6.36E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 8.10E-2 8.25E-2 8.40E-2 8.67E-2 8.67E-2 8.67E-2 1.45E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.25E-3 4.00E-3 2.27E-3 2.34E-3 2.36E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.50E-3 5.00E-3 5.11E-3 5.13E-3 5.14E-3 5.14E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.06D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm11 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F T F F F 1.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M11 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 7.2 + Time prior to 1st pass: 7.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5498326481 -5.45D+01 2.10D-02 1.06D-01 7.3 + 2.34D-03 1.36D-02 + d= 0,ls=0.0,diis 2 -54.5946047503 -4.48D-02 2.42D-03 3.54D-03 7.3 + 4.14D-03 7.36D-03 + d= 0,ls=0.0,diis 3 -54.5971567371 -2.55D-03 1.80D-03 3.58D-04 7.3 + 2.56D-03 8.30D-04 + d= 0,ls=0.0,diis 4 -54.5977007255 -5.44D-04 2.32D-04 7.90D-06 7.3 + 4.30D-04 1.23D-05 + d= 0,ls=0.0,diis 5 -54.5977097494 -9.02D-06 1.19D-05 2.83D-08 7.3 + 3.48D-06 6.34D-09 + d= 0,ls=0.0,diis 6 -54.5977097612 -1.17D-08 2.05D-06 8.16D-10 7.3 + 8.14D-07 6.18D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.597709761186 + One electron energy = -74.008134040147 + Coulomb energy = 26.213728673067 + Exchange-Corr. energy = -6.803304394106 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999448647 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.574370D+01 + MO Center= 3.2D-17, 4.2D-17, 4.1D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002377 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.193641D+00 + MO Center= 3.3D-14, 3.3D-14, 3.3D-14, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.607206 1 N s 3 0.444556 1 N s + 1 -0.248008 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.905099D-01 + MO Center= 5.1D-15, 7.0D-15, 6.7D-15, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.634486 1 N px 5 -0.444017 1 N py + 7 0.267502 1 N px 8 -0.187199 1 N py + 6 -0.163520 1 N pz + + Vector 4 Occ=1.000000D+00 E=-5.905099D-01 + MO Center= -3.2D-14, -3.3D-14, -3.3D-14, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.465780 1 N pz 5 0.461680 1 N py + 4 0.443128 1 N px 9 0.196375 1 N pz + 8 0.194647 1 N py 7 0.186825 1 N px + + Vector 5 Occ=1.000000D+00 E=-5.905099D-01 + MO Center= 6.1D-15, 5.7D-15, 6.8D-15, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.618686 1 N pz 5 -0.464932 1 N py + 9 0.260841 1 N pz 8 -0.196018 1 N py + 4 -0.165914 1 N px + + Vector 6 Occ=0.000000D+00 E= 6.051081D-01 + MO Center= 5.1D-14, -1.1D-14, -2.5D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.982294 1 N px 4 -0.745655 1 N px + 9 -0.459094 1 N pz 6 0.348496 1 N pz + 8 -0.199636 1 N py 5 0.151543 1 N py + + Vector 7 Occ=0.000000D+00 E= 6.051081D-01 + MO Center= 1.4D-13, 1.1D-13, 2.5D-13, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.902761 1 N pz 6 -0.685282 1 N pz + 7 0.500617 1 N px 8 0.387207 1 N py + 4 -0.380016 1 N px 5 -0.293927 1 N py + + Vector 8 Occ=0.000000D+00 E= 6.051081D-01 + MO Center= -6.5D-16, 9.2D-14, -4.1D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.012788 1 N py 5 -0.768803 1 N py + 9 -0.435636 1 N pz 6 0.330689 1 N pz + + Vector 9 Occ=0.000000D+00 E= 6.953607D-01 + MO Center= -1.9D-13, -1.8D-13, -1.8D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.017006 1 N s 2 -1.255577 1 N s + 10 -0.331156 1 N dxx 13 -0.331156 1 N dyy + 15 -0.331156 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.662205D+00 + MO Center= 1.8D-15, -1.6D-15, -1.8D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.995333 1 N dyz 12 0.945445 1 N dxz + 13 0.590919 1 N dyy 15 -0.394406 1 N dzz + 10 -0.196513 1 N dxx 11 -0.169492 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.662205D+00 + MO Center= -1.8D-15, -2.4D-16, -4.9D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.864047 1 N dzz 14 0.846800 1 N dyz + 10 0.527135 1 N dxx 13 0.336912 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.662205D+00 + MO Center= -6.4D-15, -6.4D-15, -3.6D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.522649 1 N dxy 12 0.708878 1 N dxz + 13 -0.209204 1 N dyy 10 0.205909 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.662205D+00 + MO Center= -7.5D-15, -2.7D-15, -2.6D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.046231 1 N dxz 11 -0.794646 1 N dxy + 13 -0.612364 1 N dyy 10 0.490878 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.662205D+00 + MO Center= -4.1D-15, -7.1D-15, -5.1D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.128291 1 N dyz 12 0.712091 1 N dxz + 10 -0.632575 1 N dxx 13 0.344310 1 N dyy + 15 0.288265 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.079643D+00 + MO Center= 8.0D-16, 8.3D-16, 8.3D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.627398 1 N s 10 -1.262661 1 N dxx + 13 -1.262661 1 N dyy 15 -1.262661 1 N dzz + 2 1.222398 1 N s 1 -0.431495 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.565063D+01 + MO Center= 1.9D-17, 3.2D-17, 1.6D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.005163 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.986826D-01 + MO Center= -5.5D-14, -5.5D-14, -5.5D-14, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.549844 1 N s 2 0.520441 1 N s + 1 -0.235722 1 N s + + Vector 3 Occ=0.000000D+00 E= 8.675770D-02 + MO Center= 8.1D-14, 5.2D-14, 7.8D-14, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.442432 1 N px 9 0.427423 1 N pz + 4 0.308540 1 N px 6 0.298073 1 N pz + 8 0.283858 1 N py 5 0.197955 1 N py + + Vector 4 Occ=0.000000D+00 E= 8.675770D-02 + MO Center= -7.3D-16, -4.7D-16, -1.7D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.498098 1 N pz 7 0.457800 1 N px + 6 -0.347359 1 N pz 4 0.319257 1 N px + + Vector 5 Occ=0.000000D+00 E= 8.675770D-02 + MO Center= -8.4D-15, 2.1D-14, -6.2D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.614090 1 N py 5 0.428249 1 N py + 7 -0.231701 1 N px 9 -0.167989 1 N pz + 4 -0.161582 1 N px + + Vector 6 Occ=0.000000D+00 E= 7.564729D-01 + MO Center= -5.7D-14, -6.5D-14, -6.9D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.033507 1 N s 2 -1.253343 1 N s + 10 -0.368175 1 N dxx 13 -0.368175 1 N dyy + 15 -0.368175 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.649267D-01 + MO Center= 5.2D-14, 2.4D-14, 5.1D-14, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.715947 1 N px 6 0.697820 1 N pz + 7 -0.634881 1 N px 9 -0.618806 1 N pz + 5 0.322668 1 N py 8 -0.286132 1 N py + + Vector 8 Occ=0.000000D+00 E= 7.649267D-01 + MO Center= -9.0D-15, 1.6D-15, 8.6D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.757914 1 N px 6 -0.714595 1 N pz + 7 -0.672096 1 N px 9 0.633682 1 N pz + + Vector 9 Occ=0.000000D+00 E= 7.649267D-01 + MO Center= -3.0D-15, 2.3D-14, -7.5D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.990437 1 N py 8 -0.878290 1 N py + 6 -0.325652 1 N pz 9 0.288778 1 N pz + + Vector 10 Occ=0.000000D+00 E= 1.832311D+00 + MO Center= 6.9D-17, 8.3D-16, 1.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.861421 1 N dyy 14 0.671464 1 N dyz + 10 -0.582430 1 N dxx 12 0.448001 1 N dxz + 15 -0.278992 1 N dzz 11 -0.173831 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.832311D+00 + MO Center= 9.0D-17, 4.1D-16, 3.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.336140 1 N dxy 12 1.068208 1 N dxz + 15 0.150464 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.832311D+00 + MO Center= 5.6D-16, 2.5D-16, 2.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.988956 1 N dxy 12 -0.981604 1 N dxz + 15 -0.591389 1 N dzz 13 0.341960 1 N dyy + 10 0.249429 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.832311D+00 + MO Center= 8.4D-17, 2.1D-16, 2.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.578174 1 N dyz 10 0.355054 1 N dxx + 13 -0.354570 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.832311D+00 + MO Center= 3.9D-16, -1.2D-16, 3.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.831153 1 N dxz 15 -0.741473 1 N dzz + 10 0.686231 1 N dxx 11 -0.452263 1 N dxy + 14 -0.239053 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 3.162920D+00 + MO Center= -1.6D-15, -1.6D-15, -1.6D-15, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.573791 1 N s 2 1.263909 1 N s + 10 -1.252434 1 N dxx 13 -1.252434 1 N dyy + 15 -1.252434 1 N dzz 1 -0.431923 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 8 7 9 6 13 + overlap 1.000 0.998 0.691 0.927 0.706 0.897 0.908 0.933 0.998 0.732 + + + alpha 11 12 13 14 15 + beta 14 11 12 10 15 + overlap 0.612 0.940 0.711 0.756 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7537 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.60E-4 2.62E-4 2.64E-4 4.40E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.80E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 8.10E-2 8.50E-2 8.70E-2 8.82E-2 8.82E-2 8.82E-2 1.47E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 2.30E-2 2.55E-2 3.10E-2 2.63E-2 2.69E-2 2.83E-2 4.71E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.70E-2 1.90E-2 2.10E-2 1.76E-2 1.79E-2 1.87E-2 3.11E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 6.00E-3 8.25E-3 1.10E-2 7.15E-3 7.36E-3 7.64E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 36 51 60 9.00E-3 1.10E-2 1.40E-2 1.13E-2 1.16E-2 1.22E-2 2.03E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 6.17E-4 6.24E-4 6.29E-4 4.84E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.36E-5 4.55E-5 4.79E-5 7.99E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.08E-3 1.08E-3 1.09E-3 9.04E-5 0.0 0.0 0.0 +dft:diis 6 6 6 1.00E-3 1.75E-3 2.00E-3 3.81E-3 3.81E-3 3.81E-3 6.35E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 8.10E-2 8.50E-2 8.70E-2 8.89E-2 8.89E-2 8.89E-2 1.48E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 7.50E-4 1.00E-3 2.26E-3 2.32E-3 2.35E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 5.00E-3 5.02E-3 5.04E-3 5.04E-3 5.04E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm11-l uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F T F F F 1.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M11-L Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 7.4 + Time prior to 1st pass: 7.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.2439222443 -5.42D+01 1.90D-02 9.78D-02 7.4 + 5.87D-03 3.17D-02 + d= 0,ls=0.0,diis 2 -54.2845450698 -4.06D-02 3.57D-03 4.27D-03 7.4 + 2.35D-03 3.31D-03 + d= 0,ls=0.0,diis 3 -54.2864076990 -1.86D-03 1.30D-03 2.42D-04 7.4 + 1.37D-03 4.09D-04 + d= 0,ls=0.0,diis 4 -54.2866556387 -2.48D-04 1.86D-04 3.62D-06 7.4 + 4.11D-04 1.46D-05 + d= 0,ls=0.0,diis 5 -54.2866642371 -8.60D-06 5.76D-06 8.66D-09 7.5 + 5.34D-06 2.92D-09 + d= 0,ls=0.0,diis 6 -54.2866642405 -3.34D-09 9.07D-07 1.78D-10 7.5 + 2.41D-07 6.24D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.286664240457 + One electron energy = -73.981655909080 + Coulomb energy = 26.187935784909 + Exchange-Corr. energy = -6.492944116286 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999405170 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.571339D+01 + MO Center= 1.0D-17, 6.0D-19, -2.2D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.003548 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.224525D+00 + MO Center= 2.3D-15, 2.3D-15, 2.7D-15, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.606548 1 N s 3 0.401087 1 N s + 1 -0.241892 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.764672D-01 + MO Center= 7.1D-16, 3.3D-16, 4.6D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.551870 1 N px 5 -0.551150 1 N py + 7 0.244049 1 N px 8 -0.243730 1 N py + + Vector 4 Occ=1.000000D+00 E=-5.764672D-01 + MO Center= -1.2D-16, -4.6D-16, 1.3D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.477874 1 N py 6 -0.445863 1 N pz + 4 0.429692 1 N px 8 0.211326 1 N py + 9 -0.197170 1 N pz 7 0.190019 1 N px + + Vector 5 Occ=1.000000D+00 E=-5.764672D-01 + MO Center= -1.6D-15, -1.1D-15, -3.3D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.639948 1 N pz 4 0.350138 1 N px + 5 0.282245 1 N py 9 0.282999 1 N pz + 7 0.154839 1 N px + + Vector 6 Occ=0.000000D+00 E= 6.496111D-01 + MO Center= -6.7D-15, 1.3D-14, 3.3D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.953454 1 N py 5 -0.733808 1 N py + 7 -0.486965 1 N px 4 0.374784 1 N px + 9 0.247036 1 N pz 6 -0.190127 1 N pz + + Vector 7 Occ=0.000000D+00 E= 6.496111D-01 + MO Center= 3.0D-14, 1.2D-14, 1.4D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.938397 1 N px 4 -0.722220 1 N px + 9 0.439455 1 N pz 8 0.365414 1 N py + 6 -0.338219 1 N pz 5 -0.281234 1 N py + + Vector 8 Occ=0.000000D+00 E= 6.496111D-01 + MO Center= -1.6D-15, -2.3D-15, 5.1D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.976262 1 N pz 6 -0.751363 1 N pz + 8 -0.405752 1 N py 5 0.312280 1 N py + 7 -0.299187 1 N px 4 0.230264 1 N px + + Vector 9 Occ=0.000000D+00 E= 7.171263D-01 + MO Center= -2.1D-14, -2.2D-14, -2.2D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.051368 1 N s 2 -1.225895 1 N s + 10 -0.353840 1 N dxx 13 -0.353840 1 N dyy + 15 -0.353840 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.691072D+00 + MO Center= -6.6D-17, -6.5D-16, -1.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.865617 1 N dyy 15 -0.809298 1 N dzz + 14 -0.361205 1 N dyz 11 0.229906 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.691072D+00 + MO Center= -2.3D-16, 1.9D-16, -6.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.195731 1 N dxz 14 -1.156237 1 N dyz + 11 -0.428815 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.691072D+00 + MO Center= -5.6D-16, -4.6D-16, -4.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.348230 1 N dxy 12 0.737090 1 N dxz + 10 -0.413468 1 N dxx 14 0.306441 1 N dyz + 15 0.296457 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.691072D+00 + MO Center= -4.0D-16, -4.7D-16, -6.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.943765 1 N dxy 10 0.733398 1 N dxx + 14 -0.620399 1 N dyz 13 -0.457833 1 N dyy + 12 -0.278518 1 N dxz 15 -0.275565 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.691072D+00 + MO Center= -4.5D-16, -1.3D-16, -1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.026569 1 N dyz 12 0.973415 1 N dxz + 10 0.536578 1 N dxx 15 -0.409732 1 N dzz + 11 -0.234189 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 3.210731D+00 + MO Center= 9.8D-17, 1.1D-16, 9.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.595413 1 N s 2 1.252451 1 N s + 10 -1.256058 1 N dxx 13 -1.256058 1 N dyy + 15 -1.256058 1 N dzz 1 -0.432951 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.562112D+01 + MO Center= 1.4D-18, 1.4D-17, 4.2D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.006157 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.250006D-01 + MO Center= -4.7D-15, -4.7D-15, -4.7D-15, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.556780 1 N s 3 0.465195 1 N s + 1 -0.232899 1 N s + + Vector 3 Occ=0.000000D+00 E= 1.206367D-01 + MO Center= 7.4D-15, 2.2D-15, 3.4D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.561475 1 N px 4 0.445967 1 N px + 9 0.262673 1 N pz 6 0.208636 1 N pz + 8 0.170543 1 N py + + Vector 4 Occ=0.000000D+00 E= 1.206367D-01 + MO Center= -1.4D-15, 5.6D-17, 2.5D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.575880 1 N pz 6 0.457409 1 N pz + 7 -0.282542 1 N px 4 -0.224417 1 N px + + Vector 5 Occ=0.000000D+00 E= 1.206367D-01 + MO Center= -7.9D-16, 2.9D-15, -6.7D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.618371 1 N py 5 0.491159 1 N py + + Vector 6 Occ=0.000000D+00 E= 8.023858D-01 + MO Center= -5.8D-15, -1.7D-15, -5.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.071504 1 N s 2 -1.217845 1 N s + 10 -0.383164 1 N dxx 13 -0.383164 1 N dyy + 15 -0.383164 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 8.207686D-01 + MO Center= 1.6D-16, 2.5D-15, 3.0D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.797714 1 N pz 9 -0.738431 1 N pz + 5 0.654285 1 N py 8 -0.605661 1 N py + + Vector 8 Occ=0.000000D+00 E= 8.207686D-01 + MO Center= 4.5D-15, -2.0D-15, 1.4D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.904260 1 N px 7 -0.837058 1 N px + 5 -0.407133 1 N py 8 0.376876 1 N py + 6 0.287525 1 N pz 9 -0.266157 1 N pz + + Vector 9 Occ=0.000000D+00 E= 8.207686D-01 + MO Center= 3.3D-16, 4.6D-16, -3.9D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.687217 1 N py 8 -0.636145 1 N py + 6 -0.589147 1 N pz 9 0.545364 1 N pz + 4 0.496741 1 N px 7 -0.459825 1 N px + + Vector 10 Occ=0.000000D+00 E= 1.882587D+00 + MO Center= 2.4D-16, 1.0D-16, -3.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.851229 1 N dyy 10 0.791973 1 N dxx + 14 -0.374417 1 N dyz 12 -0.371214 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.882587D+00 + MO Center= 1.6D-17, 2.2D-16, 4.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.291130 1 N dxz 11 0.706453 1 N dxy + 15 -0.489353 1 N dzz 10 0.367251 1 N dxx + 14 -0.235394 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.882587D+00 + MO Center= -1.8D-17, 1.9D-16, 5.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.380818 1 N dyz 12 -0.522687 1 N dxz + 15 -0.451184 1 N dzz 11 0.401677 1 N dxy + 10 0.335244 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.882587D+00 + MO Center= -1.5D-16, 7.7D-17, 1.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.505609 1 N dxy 12 -0.567514 1 N dxz + 14 -0.374605 1 N dyz 10 -0.282703 1 N dxx + 15 0.229353 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.882587D+00 + MO Center= 5.5D-17, 1.3D-16, 4.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.870295 1 N dyz 12 0.774538 1 N dxz + 15 0.707709 1 N dzz 13 -0.494178 1 N dyy + 11 0.247705 1 N dxy 10 -0.213532 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 3.302578D+00 + MO Center= -7.2D-17, -9.0D-17, -7.0D-17, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.551359 1 N s 2 1.282929 1 N s + 10 -1.247569 1 N dxx 13 -1.247569 1 N dyy + 15 -1.247569 1 N dzz 1 -0.431969 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 7 8 9 6 14 + overlap 1.000 0.999 0.780 0.682 0.787 0.677 0.698 0.848 0.999 0.734 + + + alpha 11 12 13 14 15 + beta 12 13 10 13 15 + overlap 0.843 0.626 0.782 0.598 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7513 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.61E-4 2.63E-4 2.64E-4 4.39E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 6 6 6 8.30E-2 8.50E-2 8.60E-2 8.72E-2 8.72E-2 8.72E-2 1.45E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 2.40E-2 2.70E-2 3.00E-2 2.60E-2 2.68E-2 2.80E-2 4.67E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.60E-2 1.72E-2 1.90E-2 1.76E-2 1.79E-2 1.87E-2 3.12E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 6.00E-3 8.50E-3 1.10E-2 7.15E-3 7.38E-3 7.64E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 36 51 60 8.00E-3 1.15E-2 1.50E-2 1.13E-2 1.16E-2 1.20E-2 2.01E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.09E-4 6.11E-4 6.13E-4 4.72E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.32E-5 4.49E-5 4.79E-5 7.99E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.11E-3 1.11E-3 1.11E-3 9.29E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 4.02E-3 4.02E-3 4.02E-3 6.70E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 8.30E-2 8.50E-2 8.60E-2 8.79E-2 8.79E-2 8.79E-2 1.47E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 6.50E-3 7.00E-3 2.30E-3 2.37E-3 2.39E-3 2.63E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.75E-3 5.00E-3 5.05E-3 5.07E-3 5.07E-3 5.07E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + Bc95 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + B95 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 7.5 + Time prior to 1st pass: 7.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5273218861 -5.45D+01 2.28D-02 1.18D-01 7.5 + 2.22D-03 5.39D-03 + d= 0,ls=0.0,diis 2 -54.5753356031 -4.80D-02 1.43D-03 2.29D-03 7.5 + 4.94D-03 9.05D-03 + d= 0,ls=0.0,diis 3 -54.5780538448 -2.72D-03 1.67D-03 2.81D-04 7.6 + 2.88D-03 8.67D-04 + d= 0,ls=0.0,diis 4 -54.5786002901 -5.46D-04 1.98D-04 6.54D-06 7.6 + 3.06D-04 5.37D-06 + d= 0,ls=0.0,diis 5 -54.5786055124 -5.22D-06 1.79D-05 6.54D-08 7.6 + 6.13D-06 5.35D-09 + d= 0,ls=0.0,diis 6 -54.5786055359 -2.34D-08 1.54D-06 3.68D-10 7.6 + 6.99D-07 6.33D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.578605535857 + One electron energy = -74.023132851236 + Coulomb energy = 26.229242618668 + Exchange-Corr. energy = -6.784715303289 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999457366 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.567701D+01 + MO Center= -3.9D-18, 2.3D-18, 1.4D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001552 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.170278D+00 + MO Center= -9.3D-17, -5.9D-17, -1.0D-16, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.614350 1 N s 3 0.450118 1 N s + 1 -0.250933 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.830920D-01 + MO Center= 8.7D-17, -1.3D-16, 1.0D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.630087 1 N px 5 -0.365240 1 N py + 6 0.314761 1 N pz 7 0.263011 1 N px + 8 -0.152458 1 N py + + Vector 4 Occ=1.000000D+00 E=-5.830920D-01 + MO Center= -8.4D-17, 1.1D-16, 8.0D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.598061 1 N py 6 0.513496 1 N pz + 8 0.249643 1 N py 9 0.214344 1 N pz + + Vector 5 Occ=1.000000D+00 E=-5.830920D-01 + MO Center= 5.9D-18, -4.5D-17, -1.1D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.516461 1 N pz 4 0.473652 1 N px + 5 0.372031 1 N py 9 -0.215581 1 N pz + 7 0.197712 1 N px 8 0.155293 1 N py + + Vector 6 Occ=0.000000D+00 E= 5.835000D-01 + MO Center= 2.3D-16, -1.1D-16, 6.5D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.041273 1 N px 4 -0.788176 1 N px + 8 -0.347779 1 N py 5 0.263246 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.835000D-01 + MO Center= -2.3D-17, 1.9D-17, 4.0D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.046004 1 N py 5 -0.791757 1 N py + 7 0.350615 1 N px 4 -0.265393 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.835000D-01 + MO Center= -7.7D-17, -2.4D-17, 1.7D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.097751 1 N pz 6 -0.830926 1 N pz + + Vector 9 Occ=0.000000D+00 E= 6.685703D-01 + MO Center= -2.5D-16, 7.1D-17, -1.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.024878 1 N s 2 -1.249345 1 N s + 10 -0.336896 1 N dxx 13 -0.336896 1 N dyy + 15 -0.336896 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.662403D+00 + MO Center= 3.6D-17, 1.1D-17, -1.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.880994 1 N dzz 10 0.847613 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.662403D+00 + MO Center= 1.1D-17, -2.0D-16, -1.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.995145 1 N dyy 10 -0.522094 1 N dxx + 15 -0.473050 1 N dzz 14 -0.156967 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.662403D+00 + MO Center= -2.0D-16, 1.3D-16, -6.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.666828 1 N dxy 14 0.461979 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.662403D+00 + MO Center= 1.7D-16, 1.4D-16, 1.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.367903 1 N dxz 14 1.036767 1 N dyz + 11 -0.222687 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.662403D+00 + MO Center= 4.9D-17, -6.0D-17, 1.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.296044 1 N dyz 12 -1.057993 1 N dxz + 11 -0.414481 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 3.097038D+00 + MO Center= 1.3D-17, -7.2D-18, 8.2D-18, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.616063 1 N s 10 -1.261217 1 N dxx + 13 -1.261217 1 N dyy 15 -1.261217 1 N dzz + 2 1.225224 1 N s 1 -0.431841 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.559089D+01 + MO Center= 2.7D-18, 1.4D-17, 1.3D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004176 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.901366D-01 + MO Center= 1.4D-17, -1.8D-17, 1.4D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.564497 1 N s 2 0.514817 1 N s + 1 -0.237126 1 N s + + Vector 3 Occ=0.000000D+00 E= 8.406125D-02 + MO Center= -1.8D-17, 2.0D-17, 2.5D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.500127 1 N px 9 -0.423373 1 N pz + 4 0.363038 1 N px 6 -0.307323 1 N pz + + Vector 4 Occ=0.000000D+00 E= 8.406125D-02 + MO Center= -1.3D-16, -3.8D-17, -7.4D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.494312 1 N pz 6 0.358817 1 N pz + 7 0.348161 1 N px 8 0.281745 1 N py + 4 0.252727 1 N px 5 0.204516 1 N py + + Vector 5 Occ=0.000000D+00 E= 8.406125D-02 + MO Center= -6.8D-17, 5.8D-17, -9.5D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.591601 1 N py 5 0.429438 1 N py + 7 -0.271288 1 N px 4 -0.196925 1 N px + + Vector 6 Occ=0.000000D+00 E= 7.271503D-01 + MO Center= 1.2D-15, 3.4D-16, 2.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.026761 1 N s 2 -1.259180 1 N s + 10 -0.365519 1 N dxx 13 -0.365519 1 N dyy + 15 -0.365519 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.581719D-01 + MO Center= -6.7D-16, 3.3D-16, -2.7D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.006807 1 N pz 9 -0.904624 1 N pz + 4 0.253632 1 N px 7 -0.227891 1 N px + + Vector 8 Occ=0.000000D+00 E= 7.581719D-01 + MO Center= 1.7D-16, -4.6D-16, -8.8D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.969383 1 N py 8 -0.870998 1 N py + 4 -0.335599 1 N px 7 0.301538 1 N px + 6 0.200252 1 N pz 9 -0.179928 1 N pz + + Vector 9 Occ=0.000000D+00 E= 7.581719D-01 + MO Center= -5.5D-16, -2.1D-16, 9.8D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.956805 1 N px 7 -0.859697 1 N px + 5 0.371867 1 N py 8 -0.334126 1 N py + 6 -0.196648 1 N pz 9 0.176690 1 N pz + + Vector 10 Occ=0.000000D+00 E= 1.808236D+00 + MO Center= 1.5D-16, 3.6D-16, 9.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.860278 1 N dyy 11 0.737880 1 N dxy + 14 0.480321 1 N dyz 10 -0.454401 1 N dxx + 15 -0.405878 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.808236D+00 + MO Center= 4.1D-16, -1.1D-16, -1.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.252314 1 N dxz 11 0.647874 1 N dxy + 14 -0.519321 1 N dyz 10 0.470551 1 N dxx + 15 -0.374935 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.808236D+00 + MO Center= 1.3D-16, -2.7D-16, -7.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.030740 1 N dxy 14 0.798837 1 N dyz + 15 0.621742 1 N dzz 13 -0.462084 1 N dyy + 12 0.219735 1 N dxz 10 -0.159658 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.808236D+00 + MO Center= 1.1D-17, 5.5D-19, 2.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.038855 1 N dyz 10 0.718045 1 N dxx + 15 -0.548800 1 N dzz 12 -0.478615 1 N dxz + 13 -0.169245 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.808236D+00 + MO Center= -2.5D-16, -2.1D-16, 2.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -1.073368 1 N dxz 11 0.986147 1 N dxy + 14 -0.884442 1 N dyz 10 0.176131 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 3.171995D+00 + MO Center= -9.0D-18, 4.3D-18, -7.3D-18, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.577317 1 N s 2 1.260448 1 N s + 10 -1.253251 1 N dxx 13 -1.253251 1 N dyy + 15 -1.253251 1 N dzz 1 -0.433215 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 9 8 7 6 13 + overlap 1.000 0.998 0.775 0.812 0.899 0.695 0.734 0.883 0.998 0.759 + + + alpha 11 12 13 14 15 + beta 10 12 14 11 15 + overlap 0.833 0.681 0.874 0.789 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7546 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 3.14E-4 3.16E-4 3.17E-4 5.29E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 8.70E-2 9.00E-2 9.20E-2 9.39E-2 9.39E-2 9.39E-2 1.56E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 2.60E-2 2.72E-2 2.80E-2 2.60E-2 2.68E-2 2.79E-2 4.64E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.70E-2 1.80E-2 1.90E-2 1.73E-2 1.78E-2 1.92E-2 3.19E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 5.00E-3 6.00E-3 7.00E-3 7.16E-3 7.35E-3 7.58E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 36 51 60 1.50E-2 1.75E-2 2.00E-2 1.63E-2 1.70E-2 1.76E-2 2.94E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.11E-4 6.14E-4 6.19E-4 4.76E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.24E-5 4.38E-5 4.55E-5 7.59E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.08E-3 1.08E-3 1.08E-3 9.02E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 3.81E-3 3.82E-3 3.82E-3 6.36E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 8.80E-2 9.10E-2 9.30E-2 9.46E-2 9.46E-2 9.46E-2 1.58E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.00E-3 1.00E-3 2.25E-3 2.32E-3 2.35E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.50E-3 5.00E-3 4.86E-3 4.88E-3 4.88E-3 4.88E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.06D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cpw6b95 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F T F F F 1.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + PW6B95 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 7.6 + Time prior to 1st pass: 7.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5331071379 -5.45D+01 2.28D-02 1.18D-01 7.7 + 2.22D-03 5.40D-03 + d= 0,ls=0.0,diis 2 -54.5812119102 -4.81D-02 1.43D-03 2.30D-03 7.7 + 4.96D-03 9.07D-03 + d= 0,ls=0.0,diis 3 -54.5839362974 -2.72D-03 1.67D-03 2.81D-04 7.7 + 2.87D-03 8.61D-04 + d= 0,ls=0.0,diis 4 -54.5844786989 -5.42D-04 1.94D-04 6.39D-06 7.7 + 2.95D-04 5.03D-06 + d= 0,ls=0.0,diis 5 -54.5844836504 -4.95D-06 1.78D-05 6.41D-08 7.7 + 5.69D-06 5.08D-09 + d= 0,ls=0.0,diis 6 -54.5844836733 -2.29D-08 1.51D-06 3.54D-10 7.7 + 6.41D-07 5.67D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.584483673347 + One electron energy = -74.023952515052 + Coulomb energy = 26.230207924918 + Exchange-Corr. energy = -6.790739083212 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999457688 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.567776D+01 + MO Center= -1.1D-19, -5.7D-18, 1.6D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001553 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.170412D+00 + MO Center= -1.3D-16, -8.3D-17, -5.5D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.614353 1 N s 3 0.450240 1 N s + 1 -0.250942 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.834445D-01 + MO Center= 1.5D-16, -7.7D-17, 7.5D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.747144 1 N px 7 0.311758 1 N px + 5 -0.253742 1 N py + + Vector 4 Occ=1.000000D+00 E=-5.834445D-01 + MO Center= 8.1D-17, 8.3D-18, -3.7D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.654274 1 N pz 5 0.397681 1 N py + 9 0.273006 1 N pz 4 0.208258 1 N px + 8 0.165939 1 N py + + Vector 5 Occ=1.000000D+00 E=-5.834445D-01 + MO Center= 2.1D-19, 1.6D-16, -1.2D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.638013 1 N py 6 -0.441061 1 N pz + 8 0.266221 1 N py 9 -0.184040 1 N pz + 4 0.167334 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.829914D-01 + MO Center= -7.8D-16, -3.3D-16, 3.6D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.927867 1 N px 4 -0.702261 1 N px + 9 -0.434279 1 N pz 8 0.409539 1 N py + 6 0.328686 1 N pz 5 -0.309962 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.829914D-01 + MO Center= -1.4D-16, -1.3D-16, -3.9D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.003313 1 N pz 6 -0.759363 1 N pz + 7 0.327836 1 N px 8 0.321163 1 N py + 4 -0.248124 1 N px 5 -0.243074 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.829914D-01 + MO Center= 2.7D-16, -4.8D-16, 2.5D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.972826 1 N py 5 -0.736288 1 N py + 7 -0.498843 1 N px 4 0.377552 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.680667D-01 + MO Center= 7.6D-16, 1.0D-15, 4.5D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.024803 1 N s 2 -1.249411 1 N s + 10 -0.336849 1 N dxx 13 -0.336849 1 N dyy + 15 -0.336849 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.661866D+00 + MO Center= 1.4D-16, -4.2D-18, -1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.951575 1 N dxx 15 -0.741596 1 N dzz + 13 -0.209979 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.661866D+00 + MO Center= -3.1D-17, 2.0D-16, -1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.974699 1 N dyy 15 -0.669368 1 N dzz + 10 -0.305331 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.661866D+00 + MO Center= 6.1D-17, -9.3D-17, 3.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.480410 1 N dyz 12 -0.869080 1 N dxz + 11 -0.196666 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.661866D+00 + MO Center= 7.3D-17, 1.7D-16, 7.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.366038 1 N dxz 14 0.877910 1 N dyz + 11 0.600608 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.661866D+00 + MO Center= -1.2D-16, -1.9D-16, 9.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.612139 1 N dxy 12 -0.614359 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 3.096010D+00 + MO Center= 2.7D-17, -8.6D-18, 2.5D-18, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.616124 1 N s 10 -1.261230 1 N dxx + 13 -1.261230 1 N dyy 15 -1.261230 1 N dzz + 2 1.225155 1 N s 1 -0.431830 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.559199D+01 + MO Center= -1.4D-18, -8.1D-18, -1.0D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004166 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.909220D-01 + MO Center= 5.7D-19, 1.2D-16, 5.3D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.565265 1 N s 2 0.514960 1 N s + 1 -0.237248 1 N s + + Vector 3 Occ=0.000000D+00 E= 8.281545D-02 + MO Center= 5.0D-17, -7.8D-17, 2.1D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.618888 1 N pz 6 0.448661 1 N pz + 7 0.201906 1 N px + + Vector 4 Occ=0.000000D+00 E= 8.281545D-02 + MO Center= -1.6D-17, -1.0D-17, 3.4D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.629900 1 N px 4 0.456644 1 N px + 9 -0.216016 1 N pz 6 -0.156600 1 N pz + + Vector 5 Occ=0.000000D+00 E= 8.281545D-02 + MO Center= -1.9D-18, -1.6D-16, -1.5D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.649483 1 N py 5 0.470841 1 N py + + Vector 6 Occ=0.000000D+00 E= 7.250976D-01 + MO Center= 7.8D-16, -9.1D-16, -1.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.026725 1 N s 2 -1.259219 1 N s + 10 -0.365564 1 N dxx 13 -0.365564 1 N dyy + 15 -0.365564 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.561387D-01 + MO Center= -6.9D-16, 1.1D-15, 7.1D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.763468 1 N py 8 -0.685688 1 N py + 6 0.518164 1 N pz 4 -0.491349 1 N px + 9 -0.465375 1 N pz 7 0.441292 1 N px + + Vector 8 Occ=0.000000D+00 E= 7.561387D-01 + MO Center= -8.6D-18, -5.7D-18, -1.5D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.922683 1 N px 7 -0.828683 1 N px + 5 0.410224 1 N py 8 -0.368432 1 N py + 6 0.270505 1 N pz 9 -0.242947 1 N pz + + Vector 9 Occ=0.000000D+00 E= 7.561387D-01 + MO Center= 2.4D-18, -1.1D-16, 1.9D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.866680 1 N pz 9 -0.778385 1 N pz + 5 -0.584494 1 N py 8 0.524948 1 N py + + Vector 10 Occ=0.000000D+00 E= 1.807511D+00 + MO Center= 1.0D-16, -6.4D-17, 1.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.957410 1 N dyy 15 -0.537404 1 N dzz + 10 -0.420006 1 N dxx 11 -0.414134 1 N dxy + 14 0.253844 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.807511D+00 + MO Center= -2.1D-17, 3.8D-17, -2.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.503847 1 N dyz 12 -0.646853 1 N dxz + 11 0.352005 1 N dxy 10 0.254172 1 N dxx + 15 -0.151095 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.807511D+00 + MO Center= -2.5D-18, -1.5D-17, 4.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.132270 1 N dxz 14 0.765583 1 N dyz + 15 0.538356 1 N dzz 10 -0.525038 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.807511D+00 + MO Center= -3.8D-17, -1.6D-16, -3.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.042941 1 N dxy 12 0.951381 1 N dxz + 15 -0.550570 1 N dzz 10 0.427294 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.807511D+00 + MO Center= -5.0D-17, -1.5D-17, 8.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.271359 1 N dxy 12 -0.627731 1 N dxz + 10 -0.548403 1 N dxx 15 0.308889 1 N dzz + 14 -0.287314 1 N dyz 13 0.239515 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 3.169990D+00 + MO Center= 6.4D-18, 6.6D-18, -3.6D-18, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.577088 1 N s 2 1.260351 1 N s + 10 -1.253239 1 N dxx 13 -1.253239 1 N dyy + 15 -1.253239 1 N dzz 1 -0.433170 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 8 8 7 6 12 + overlap 1.000 0.998 0.894 0.695 0.669 0.745 0.580 0.748 0.998 0.597 + + + alpha 11 12 13 14 15 + beta 10 11 12 14 15 + overlap 0.942 0.899 0.738 0.825 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7546 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.63E-4 2.66E-4 2.69E-4 4.49E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 6 6 6 8.50E-2 8.77E-2 8.90E-2 9.23E-2 9.23E-2 9.23E-2 1.54E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 2.50E-2 2.70E-2 2.90E-2 2.60E-2 2.68E-2 2.80E-2 4.66E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.50E-2 1.77E-2 2.00E-2 1.73E-2 1.77E-2 1.83E-2 3.05E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 4.00E-3 6.25E-3 8.00E-3 7.11E-3 7.33E-3 7.58E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 36 51 60 1.70E-2 1.75E-2 1.80E-2 1.63E-2 1.69E-2 1.74E-2 2.91E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 6.14E-4 6.17E-4 6.20E-4 4.77E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.32E-5 4.49E-5 4.63E-5 7.71E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.07E-3 1.07E-3 1.08E-3 8.96E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 3.00E-3 4.00E-3 3.83E-3 3.83E-3 3.83E-3 6.39E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 8.60E-2 8.87E-2 9.00E-2 9.30E-2 9.30E-2 9.30E-2 1.55E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.25E-3 4.00E-3 2.27E-3 2.34E-3 2.37E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 5.00E-3 4.85E-3 4.87E-3 4.88E-3 4.88E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cpwb6k uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F T F F F 1.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + PWB6K Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 7.8 + Time prior to 1st pass: 7.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5213660375 -5.45D+01 2.28D-02 1.17D-01 7.8 + 2.22D-03 5.38D-03 + d= 0,ls=0.0,diis 2 -54.5692634195 -4.79D-02 1.42D-03 2.28D-03 7.8 + 4.93D-03 9.02D-03 + d= 0,ls=0.0,diis 3 -54.5719756202 -2.71D-03 1.67D-03 2.81D-04 7.8 + 2.89D-03 8.73D-04 + d= 0,ls=0.0,diis 4 -54.5725258758 -5.50D-04 2.01D-04 6.65D-06 7.8 + 3.15D-04 5.65D-06 + d= 0,ls=0.0,diis 5 -54.5725313234 -5.45D-06 1.80D-05 6.62D-08 7.8 + 6.45D-06 5.51D-09 + d= 0,ls=0.0,diis 6 -54.5725313471 -2.37D-08 1.57D-06 3.81D-10 7.9 + 7.46D-07 6.91D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.572531347101 + One electron energy = -74.021871717423 + Coulomb energy = 26.227765523075 + Exchange-Corr. energy = -6.778425152753 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999456885 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.567647D+01 + MO Center= -4.1D-18, 1.1D-18, -9.3D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001552 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.170285D+00 + MO Center= 1.2D-17, -8.7D-17, 1.0D-16, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.614413 1 N s 3 0.449912 1 N s + 1 -0.250930 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.826355D-01 + MO Center= 1.1D-16, -1.8D-17, -1.1D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.676982 1 N pz 4 -0.406969 1 N px + 9 0.282744 1 N pz 7 -0.169972 1 N px + + Vector 4 Occ=1.000000D+00 E=-5.826355D-01 + MO Center= 5.9D-18, 9.6D-17, -1.1D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.549094 1 N px 5 -0.501805 1 N py + 6 0.275686 1 N pz 7 0.229331 1 N px + 8 -0.209581 1 N py + + Vector 5 Occ=1.000000D+00 E=-5.826355D-01 + MO Center= -7.6D-17, 3.2D-17, -1.7D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.610016 1 N py 4 0.402725 1 N px + 6 0.308234 1 N pz 8 0.254775 1 N py + 7 0.168199 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.842682D-01 + MO Center= -4.1D-17, -4.4D-17, 3.2D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.937367 1 N pz 6 -0.709639 1 N pz + 7 -0.450045 1 N px 8 -0.368656 1 N py + 4 0.340709 1 N px 5 0.279093 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.842682D-01 + MO Center= 6.6D-17, -1.2D-16, 4.0D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.007285 1 N py 5 -0.762571 1 N py + 7 -0.401355 1 N px 4 0.303848 1 N px + 9 0.203457 1 N pz 6 -0.154028 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.842682D-01 + MO Center= 6.0D-16, 2.0D-16, 3.7D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.923839 1 N px 4 -0.699397 1 N px + 9 0.545026 1 N pz 6 -0.412615 1 N pz + 8 0.258018 1 N py 5 -0.195334 1 N py + + Vector 9 Occ=0.000000D+00 E= 6.693076D-01 + MO Center= -7.1D-16, -1.1D-17, -4.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.025023 1 N s 2 -1.249213 1 N s + 10 -0.336981 1 N dxx 13 -0.336981 1 N dyy + 15 -0.336981 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.663411D+00 + MO Center= 1.1D-16, -1.7D-17, -3.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.990619 1 N dxx 15 -0.599267 1 N dzz + 13 -0.391353 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.663411D+00 + MO Center= -1.8D-17, 1.8D-16, 4.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.916626 1 N dyy 15 -0.798904 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.663411D+00 + MO Center= -3.3D-16, 4.2D-17, 4.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.655846 1 N dxy 12 0.436735 1 N dxz + 14 -0.217307 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.663411D+00 + MO Center= 5.7D-17, -2.0D-16, -9.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.449675 1 N dyz 12 -0.847437 1 N dxz + 11 0.415434 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.663411D+00 + MO Center= 8.4D-17, 7.1D-17, -1.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.445065 1 N dxz 14 0.918887 1 N dyz + 11 -0.259196 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 3.098925D+00 + MO Center= 3.3D-17, -1.7D-17, -1.3D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.615938 1 N s 10 -1.261194 1 N dxx + 13 -1.261194 1 N dyy 15 -1.261194 1 N dzz + 2 1.225327 1 N s 1 -0.431844 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.559011D+01 + MO Center= 2.9D-18, 1.4D-17, 1.7D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004187 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.893475D-01 + MO Center= -3.4D-17, -1.2D-16, 3.8D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.563926 1 N s 2 0.514563 1 N s + 1 -0.237008 1 N s + + Vector 3 Occ=0.000000D+00 E= 8.530860D-02 + MO Center= -7.5D-18, 6.8D-18, 8.1D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.631275 1 N px 4 0.458184 1 N px + 9 0.205346 1 N pz + + Vector 4 Occ=0.000000D+00 E= 8.530860D-02 + MO Center= 1.6D-17, -1.0D-17, -9.4D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.628181 1 N pz 6 0.455938 1 N pz + 7 -0.192315 1 N px + + Vector 5 Occ=0.000000D+00 E= 8.530860D-02 + MO Center= 1.1D-16, 1.4D-16, 1.2D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.653675 1 N py 5 0.474442 1 N py + + Vector 6 Occ=0.000000D+00 E= 7.290992D-01 + MO Center= -5.0D-17, -8.2D-16, 1.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.027001 1 N s 2 -1.258984 1 N s + 10 -0.365677 1 N dxx 13 -0.365677 1 N dyy + 15 -0.365677 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.603013D-01 + MO Center= -6.7D-16, 1.2D-16, -1.1D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.884807 1 N pz 9 -0.794976 1 N pz + 4 0.544026 1 N px 7 -0.488793 1 N px + + Vector 8 Occ=0.000000D+00 E= 7.603013D-01 + MO Center= 7.2D-16, 7.4D-16, -3.5D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.723520 1 N py 4 0.681398 1 N px + 8 -0.650063 1 N py 7 -0.612218 1 N px + 6 -0.323543 1 N pz 9 0.290695 1 N pz + + Vector 9 Occ=0.000000D+00 E= 7.603013D-01 + MO Center= 9.1D-17, -1.4D-16, -7.6D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.745230 1 N py 8 -0.669570 1 N py + 4 -0.576365 1 N px 7 0.517849 1 N px + 6 0.452658 1 N pz 9 -0.406702 1 N pz + + Vector 10 Occ=0.000000D+00 E= 1.809601D+00 + MO Center= -5.9D-17, 1.2D-16, -9.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.305886 1 N dyz 10 -0.549521 1 N dxx + 15 0.502315 1 N dzz 11 0.416927 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.809601D+00 + MO Center= -1.2D-16, 3.3D-17, -4.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.454901 1 N dxy 14 -0.811595 1 N dyz + 12 0.237866 1 N dxz 10 -0.210739 1 N dxx + 15 0.198595 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.809601D+00 + MO Center= -1.2D-16, 8.5D-18, -4.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.709473 1 N dxz 11 -0.277684 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.809601D+00 + MO Center= 9.3D-17, 5.8D-17, 2.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.794565 1 N dxy 14 0.796126 1 N dyz + 10 0.659871 1 N dxx 15 -0.652132 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.809601D+00 + MO Center= 2.1D-17, 1.1D-16, 1.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.998781 1 N dyy 15 -0.531831 1 N dzz + 10 -0.466950 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 3.175047D+00 + MO Center= -1.2D-17, -6.0D-18, 4.3D-18, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.577213 1 N s 2 1.260747 1 N s + 10 -1.253203 1 N dxx 13 -1.253203 1 N dyy + 15 -1.253203 1 N dzz 1 -0.433260 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 8 9 7 6 13 + overlap 1.000 0.998 0.917 0.663 0.694 0.720 0.882 0.784 0.998 0.664 + + + alpha 11 12 13 14 15 + beta 14 11 10 12 15 + overlap 0.931 0.888 0.640 0.845 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7546 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.63E-4 2.64E-4 2.67E-4 4.45E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 6 6 6 8.30E-2 8.75E-2 8.90E-2 9.31E-2 9.31E-2 9.31E-2 1.55E-2 0.0 0.0 0.0 +dft:xcrho 36 51 66 2.50E-2 2.75E-2 2.90E-2 2.63E-2 2.69E-2 2.80E-2 4.24E-4 0.0 0.0 0.0 +dft:tabcd 36 51 66 1.60E-2 1.72E-2 1.80E-2 1.73E-2 1.78E-2 1.84E-2 2.78E-4 0.0 0.0 0.0 +dft:ebf 36 51 66 4.00E-3 5.50E-3 7.00E-3 7.09E-3 7.35E-3 7.60E-3 1.15E-4 0.0 0.0 0.0 +dft:excf 36 51 66 1.40E-2 1.75E-2 2.10E-2 1.63E-2 1.70E-2 1.75E-2 2.65E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.17E-4 6.18E-4 6.20E-4 4.77E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.63E-5 4.79E-5 5.01E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.25E-3 2.00E-3 1.09E-3 1.09E-3 1.10E-3 9.14E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.50E-3 5.00E-3 3.84E-3 3.84E-3 3.84E-3 6.41E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 8.30E-2 8.75E-2 8.90E-2 9.38E-2 9.38E-2 9.38E-2 1.56E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.00E-3 2.00E-3 2.27E-3 2.33E-3 2.36E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 2.75E-3 4.00E-3 4.84E-3 4.86E-3 4.86E-3 4.86E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cvs98 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F T F F F 1.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VS98 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 7.9 + Time prior to 1st pass: 7.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5733473871 -5.46D+01 2.26D-02 1.18D-01 7.9 + 3.69D-03 1.98D-02 + d= 0,ls=0.0,diis 2 -54.6188314569 -4.55D-02 1.06D-03 1.87D-03 7.9 + 4.82D-03 8.57D-03 + d= 0,ls=0.0,diis 3 -54.6211729798 -2.34D-03 1.26D-03 1.96D-04 7.9 + 2.53D-03 5.54D-04 + d= 0,ls=0.0,diis 4 -54.6215562462 -3.83D-04 2.05D-04 4.89D-06 8.0 + 5.19D-04 1.48D-05 + d= 0,ls=0.0,diis 5 -54.6215655173 -9.27D-06 7.61D-06 1.57D-08 8.0 + 9.33D-06 4.44D-09 + d= 0,ls=0.0,diis 6 -54.6215655237 -6.38D-09 1.27D-06 3.54D-10 8.0 + 4.69D-07 3.90D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.621565523696 + One electron energy = -74.007778812547 + Coulomb energy = 26.214841141531 + Exchange-Corr. energy = -6.828627852680 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999426871 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.567793D+01 + MO Center= 2.8D-17, 5.4D-17, 2.6D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002679 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.185413D+00 + MO Center= 3.2D-14, 3.1D-14, 3.2D-14, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.625546 1 N s 3 0.434280 1 N s + 1 -0.250201 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.800686D-01 + MO Center= -3.8D-15, 1.5D-15, 1.5D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.551327 1 N px 6 -0.506828 1 N pz + 5 0.240509 1 N py 7 0.238436 1 N px + 9 -0.219191 1 N pz + + Vector 4 Occ=1.000000D+00 E=-5.800686D-01 + MO Center= -2.0D-14, -3.1D-14, -4.0D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.559563 1 N pz 5 0.453012 1 N py + 4 0.316780 1 N px 9 0.241998 1 N pz + 8 0.195917 1 N py + + Vector 5 Occ=1.000000D+00 E=-5.800686D-01 + MO Center= 2.8D-15, 9.3D-15, 4.5D-15, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.596336 1 N py 4 -0.463001 1 N px + 8 0.257901 1 N py 6 -0.220668 1 N pz + 7 -0.200237 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.632856D-01 + MO Center= 2.7D-13, 1.6D-13, 9.8D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.909310 1 N px 4 -0.695325 1 N px + 8 0.524294 1 N py 5 -0.400914 1 N py + 9 0.330808 1 N pz 6 -0.252960 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.632856D-01 + MO Center= -5.9D-14, 2.8D-14, 1.1D-13, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.957862 1 N pz 6 -0.732451 1 N pz + 7 -0.486319 1 N px 4 0.371875 1 N px + 8 0.239076 1 N py 5 -0.182815 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.632856D-01 + MO Center= -8.4D-15, 1.8D-14, -9.3D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.937615 1 N py 5 -0.716969 1 N py + 9 -0.429220 1 N pz 7 -0.384463 1 N px + 6 0.328213 1 N pz 4 0.293989 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.482078D-01 + MO Center= -2.0D-13, -2.0D-13, -2.0D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.047503 1 N s 2 -1.229628 1 N s + 10 -0.351662 1 N dxx 13 -0.351662 1 N dyy + 15 -0.351662 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.667986D+00 + MO Center= -9.3D-16, -2.8D-15, -6.4D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.985931 1 N dzz 13 -0.631729 1 N dyy + 10 -0.354202 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.667986D+00 + MO Center= -6.0D-15, -4.1D-15, -2.3D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.564044 1 N dxy 14 0.712864 1 N dyz + 12 -0.169290 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.667986D+00 + MO Center= -2.2D-15, -6.7D-15, -3.0D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.279667 1 N dyz 12 0.771854 1 N dxz + 11 -0.439232 1 N dxy 10 -0.401950 1 N dxx + 13 0.350204 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.667986D+00 + MO Center= -7.6D-15, -2.6D-15, -1.6D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.809772 1 N dxx 12 0.765779 1 N dxz + 13 -0.669482 1 N dyy 14 0.356728 1 N dyz + 11 -0.197717 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.667986D+00 + MO Center= -1.3D-16, -6.6D-16, -3.2D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.337275 1 N dxz 14 -0.851798 1 N dyz + 11 0.563268 1 N dxy 10 -0.232144 1 N dxx + 13 0.158476 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 3.098040D+00 + MO Center= 7.7D-16, 6.9D-16, 7.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.591693 1 N s 10 -1.257145 1 N dxx + 13 -1.257145 1 N dyy 15 -1.257145 1 N dzz + 2 1.239404 1 N s 1 -0.430131 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.558860D+01 + MO Center= 2.3D-17, 2.2D-17, 1.9D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.005723 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.109688D-01 + MO Center= -4.4D-14, -4.4D-14, -4.4D-14, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.565432 1 N s 2 0.532547 1 N s + 1 -0.238174 1 N s + + Vector 3 Occ=0.000000D+00 E= 5.743172D-02 + MO Center= 2.3D-15, 2.1D-15, 1.7D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.514574 1 N pz 6 0.397587 1 N pz + 7 -0.367191 1 N px 4 -0.283711 1 N px + 8 -0.152966 1 N py + + Vector 4 Occ=0.000000D+00 E= 5.743172D-02 + MO Center= 1.9D-14, -1.2D-14, 9.5D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.462565 1 N px 8 -0.406536 1 N py + 4 0.357402 1 N px 5 -0.314112 1 N py + 9 0.209228 1 N pz 6 0.161660 1 N pz + + Vector 5 Occ=0.000000D+00 E= 5.743172D-02 + MO Center= 4.2D-14, 7.3D-14, 5.2D-14, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.484090 1 N py 5 0.374034 1 N py + 9 0.338307 1 N pz 7 0.272432 1 N px + 6 0.261394 1 N pz 4 0.210495 1 N px + + Vector 6 Occ=0.000000D+00 E= 6.638398D-01 + MO Center= -2.1D-13, -2.0D-13, -2.1D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.005267 1 N s 2 -1.275555 1 N s + 10 -0.345885 1 N dxx 13 -0.345885 1 N dyy + 15 -0.345885 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.078989D-01 + MO Center= 1.1D-13, -3.1D-15, -3.6D-14, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.987331 1 N px 7 -0.905614 1 N px + 6 -0.314235 1 N pz 9 0.288227 1 N pz + + Vector 8 Occ=0.000000D+00 E= 7.078989D-01 + MO Center= 7.7D-14, 1.1D-14, 2.4D-13, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.986307 1 N pz 9 -0.904675 1 N pz + 4 0.315224 1 N px 7 -0.289134 1 N px + + Vector 9 Occ=0.000000D+00 E= 7.078989D-01 + MO Center= 2.3D-15, 1.8D-13, -9.3D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.035081 1 N py 8 -0.949412 1 N py + + Vector 10 Occ=0.000000D+00 E= 1.749366D+00 + MO Center= -2.1D-15, -2.6D-15, -7.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.904906 1 N dyy 10 -0.758006 1 N dxx + 12 -0.359780 1 N dxz 14 0.168301 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.749366D+00 + MO Center= 1.1D-16, -1.1D-15, -1.8D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.481639 1 N dyz 12 -0.641804 1 N dxz + 11 0.523135 1 N dxy 13 -0.199283 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.749366D+00 + MO Center= -1.4D-15, -2.0D-15, -5.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.589092 1 N dxy 12 0.552667 1 N dxz + 14 -0.332375 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.749366D+00 + MO Center= -1.6D-15, -6.8D-16, -2.7D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.955006 1 N dzz 10 -0.635996 1 N dxx + 11 -0.318867 1 N dxy 13 -0.319011 1 N dyy + 12 0.235038 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.749366D+00 + MO Center= -1.7D-15, -1.1D-15, -1.2D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.448435 1 N dxz 14 0.812069 1 N dyz + 11 -0.295337 1 N dxy 13 0.197629 1 N dyy + 15 -0.196520 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.062561D+00 + MO Center= 1.1D-15, 1.1D-15, 1.1D-15, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.604217 1 N s 10 -1.258797 1 N dxx + 13 -1.258797 1 N dyy 15 -1.258797 1 N dzz + 2 1.236305 1 N s 1 -0.428735 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 7 8 9 6 13 + overlap 1.000 0.998 0.934 0.924 0.939 0.653 0.672 0.828 0.998 0.918 + + + alpha 11 12 13 14 15 + beta 12 14 10 12 15 + overlap 0.716 0.802 0.878 0.660 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7548 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.61E-4 2.63E-4 2.66E-4 4.43E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 6 6 6 9.10E-2 9.35E-2 9.70E-2 9.42E-2 9.42E-2 9.42E-2 1.57E-2 0.0 0.0 0.0 +dft:xcrho 36 51 66 2.60E-2 2.82E-2 3.20E-2 2.63E-2 2.69E-2 2.79E-2 4.23E-4 0.0 0.0 0.0 +dft:tabcd 36 51 66 1.40E-2 1.62E-2 2.00E-2 1.74E-2 1.78E-2 1.87E-2 2.83E-4 0.0 0.0 0.0 +dft:ebf 36 51 66 7.00E-3 9.25E-3 1.10E-2 7.16E-3 7.38E-3 7.81E-3 1.18E-4 0.0 0.0 0.0 +dft:excf 36 51 66 1.50E-2 1.70E-2 2.00E-2 1.73E-2 1.79E-2 1.88E-2 2.85E-4 0.0 0.0 0.0 +dft:diag 13 13 13 5.00E-3 5.75E-3 6.00E-3 7.58E-4 7.60E-4 7.62E-4 5.86E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.32E-5 4.46E-5 4.70E-5 7.83E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.08E-3 1.08E-3 1.08E-3 9.01E-5 0.0 0.0 0.0 +dft:diis 6 6 6 0.0 7.50E-4 1.00E-3 3.97E-3 3.98E-3 3.98E-3 6.63E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 9.10E-2 9.35E-2 9.70E-2 9.49E-2 9.49E-2 9.49E-2 1.58E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 7.50E-4 1.00E-3 2.26E-3 2.33E-3 2.36E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.75E-3 5.00E-3 5.04E-3 5.06E-3 5.07E-3 5.07E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 T F T T T 1.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 0.810000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + VWN V Correlation Functional 1.000 local + Perdew 1991 Correlation Functional 0.810 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 8.0 + Time prior to 1st pass: 8.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5309172715 -5.45D+01 3.13D-02 1.17D-01 8.0 + 3.08D-03 5.75D-03 + d= 0,ls=0.0,diis 2 -54.5628912937 -3.20D-02 9.77D-03 2.79D-02 8.1 + 6.50D-03 1.85D-02 + d= 0,ls=0.0,diis 3 -54.5750798750 -1.22D-02 5.43D-04 2.67D-05 8.1 + 1.04D-03 1.24D-04 + d= 0,ls=0.0,diis 4 -54.5751495458 -6.97D-05 5.04D-05 1.49D-07 8.1 + 1.63D-04 2.94D-06 + d= 0,ls=0.0,diis 5 -54.5751507354 -1.19D-06 3.19D-06 1.97D-09 8.1 + 5.92D-07 4.12D-11 + d= 0,ls=0.0,diis 6 -54.5751507360 -5.64D-10 5.87D-08 4.66D-13 8.1 + 3.03D-08 6.20D-14 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.575150736009 + One electron energy = -73.933414251686 + Coulomb energy = 26.112291759029 + Exchange-Corr. energy = -6.754028243352 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999419241 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.443552D+01 + MO Center= -9.0D-18, 1.7D-18, -9.2D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999508 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.188756D-01 + MO Center= -2.6D-16, 3.1D-16, -2.0D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.600627 1 N s 3 0.479993 1 N s + 1 -0.253089 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.629899D-01 + MO Center= 2.8D-16, 1.1D-17, 1.2D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.738806 1 N px 7 0.322489 1 N px + 6 0.236900 1 N pz + + Vector 4 Occ=1.000000D+00 E=-3.629899D-01 + MO Center= -5.2D-17, 2.2D-17, -3.5D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.762674 1 N py 8 0.332907 1 N py + 6 -0.172526 1 N pz + + Vector 5 Occ=1.000000D+00 E=-3.629899D-01 + MO Center= 2.2D-17, 7.3D-17, -5.9D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.727970 1 N pz 9 0.317759 1 N pz + 4 -0.256129 1 N px + + Vector 6 Occ=0.000000D+00 E= 4.211992D-01 + MO Center= -1.0D-15, 2.5D-16, 2.2D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.040887 1 N px 4 -0.798074 1 N px + 8 -0.261246 1 N py 9 -0.240517 1 N pz + 5 0.200304 1 N py 6 0.184411 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.211992D-01 + MO Center= 3.9D-18, -5.5D-16, 4.9D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.810974 1 N py 9 -0.742184 1 N pz + 5 -0.621795 1 N py 6 0.569052 1 N pz + + Vector 8 Occ=0.000000D+00 E= 4.211992D-01 + MO Center= 2.4D-16, 3.2D-16, 4.3D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.775150 1 N pz 8 0.695424 1 N py + 6 -0.594327 1 N pz 5 -0.533199 1 N py + 7 0.353654 1 N px 4 -0.271156 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.117256D-01 + MO Center= 8.9D-16, 1.8D-16, -1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.984826 1 N s 2 -1.282414 1 N s + 10 -0.310731 1 N dxx 13 -0.310731 1 N dyy + 15 -0.310731 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.423283D+00 + MO Center= -1.5D-16, -2.3D-17, -2.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.830877 1 N dyz 15 0.784674 1 N dzz + 10 -0.561617 1 N dxx 11 0.472683 1 N dxy + 12 0.352778 1 N dxz 13 -0.223057 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.423283D+00 + MO Center= -1.3D-16, 1.0D-16, -5.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.242914 1 N dxz 10 0.560445 1 N dxx + 11 0.538246 1 N dxy 13 -0.491693 1 N dyy + 14 -0.210427 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.423283D+00 + MO Center= 2.1D-17, -3.9D-17, 1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.360386 1 N dyz 10 0.504917 1 N dxx + 12 -0.495662 1 N dxz 15 -0.371611 1 N dzz + 11 0.286452 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.423283D+00 + MO Center= -1.4D-17, -8.6D-17, -6.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.831064 1 N dyy 12 0.744706 1 N dxz + 11 0.503017 1 N dxy 15 -0.491209 1 N dzz + 10 -0.339855 1 N dxx 14 0.312209 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.423283D+00 + MO Center= -2.6D-16, -1.3D-16, 1.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.466895 1 N dxy 12 -0.728316 1 N dxz + 14 -0.563239 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.754128D+00 + MO Center= 1.3D-17, -5.8D-18, -2.5D-17, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.656657 1 N s 10 -1.267980 1 N dxx + 13 -1.267980 1 N dyy 15 -1.267980 1 N dzz + 2 1.197550 1 N s 1 -0.434074 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.437063D+01 + MO Center= 4.9D-18, -1.2D-19, 4.4D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001337 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.079300D-01 + MO Center= 4.3D-16, 2.5D-16, 3.4D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.557493 1 N s 2 0.532341 1 N s + 1 -0.244563 1 N s + + Vector 3 Occ=0.000000D+00 E=-9.623867D-02 + MO Center= 8.9D-17, -1.1D-16, -3.1D-17, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.588206 1 N py 8 0.437731 1 N py + 6 0.220118 1 N pz 4 -0.204354 1 N px + 9 0.163807 1 N pz 7 -0.152076 1 N px + + Vector 4 Occ=0.000000D+00 E=-9.623867D-02 + MO Center= 1.5D-17, -7.0D-17, 9.9D-17, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.442050 1 N px 6 -0.388980 1 N pz + 7 0.328964 1 N px 5 0.299141 1 N py + 9 -0.289471 1 N pz 8 0.222614 1 N py + + Vector 5 Occ=0.000000D+00 E=-9.623867D-02 + MO Center= -2.8D-16, 2.4D-17, -3.1D-16, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.486253 1 N pz 4 0.446128 1 N px + 9 0.361859 1 N pz 7 0.331999 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.353751D-01 + MO Center= -1.2D-16, -1.8D-16, -2.0D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.742722 1 N pz 6 -0.672837 1 N pz + 8 0.602111 1 N py 5 -0.545457 1 N py + 7 0.413686 1 N px 4 -0.374761 1 N px + + Vector 7 Occ=0.000000D+00 E= 5.353751D-01 + MO Center= -7.1D-16, 3.9D-16, 8.0D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.905724 1 N px 4 -0.820502 1 N px + 8 -0.506060 1 N py 5 0.458443 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.353751D-01 + MO Center= 2.6D-16, 5.6D-16, -6.0D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.724428 1 N pz 8 0.683137 1 N py + 6 0.656265 1 N pz 5 -0.618858 1 N py + 7 0.306330 1 N px 4 -0.277507 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.042613D-01 + MO Center= 6.0D-16, -8.2D-16, 7.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.994140 1 N s 2 -1.283857 1 N s + 10 -0.336277 1 N dxx 13 -0.336277 1 N dyy + 15 -0.336277 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.571325D+00 + MO Center= -1.7D-16, -7.4D-17, -1.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.931666 1 N dxx 15 -0.744730 1 N dzz + 14 -0.244112 1 N dyz 13 -0.186936 1 N dyy + 11 -0.157708 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.571325D+00 + MO Center= 6.6D-17, -8.6D-17, -1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.341585 1 N dyz 11 -0.755129 1 N dxy + 13 0.396868 1 N dyy 15 -0.325156 1 N dzz + 12 0.305259 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.571325D+00 + MO Center= -1.4D-16, 1.1D-16, -1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.494117 1 N dxy 14 0.558779 1 N dyz + 15 -0.319389 1 N dzz 13 0.310192 1 N dyy + 12 -0.242392 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.571325D+00 + MO Center= -4.1D-17, 1.3D-16, 1.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.878967 1 N dyz 13 -0.752609 1 N dyy + 12 -0.716647 1 N dxz 15 0.431659 1 N dzz + 10 0.320950 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.571325D+00 + MO Center= -1.0D-16, -2.4D-16, -1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.527770 1 N dxz 11 0.412563 1 N dxy + 13 -0.380672 1 N dyy 14 0.236096 1 N dyz + 15 0.226521 1 N dzz 10 0.154151 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 2.892033D+00 + MO Center= 1.9D-17, 2.4D-18, 4.6D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.620804 1 N s 10 -1.261443 1 N dxx + 13 -1.261443 1 N dyy 15 -1.261443 1 N dzz + 2 1.227924 1 N s 1 -0.434622 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 7 8 6 9 10 + overlap 1.000 0.999 0.844 0.811 0.676 0.949 0.952 0.986 0.999 0.801 + + + alpha 11 12 13 14 15 + beta 14 13 13 11 15 + overlap 0.862 0.590 0.709 0.700 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7521 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.65E-4 2.66E-4 2.67E-4 4.44E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 6 6 6 7.40E-2 7.50E-2 7.60E-2 7.89E-2 7.89E-2 7.89E-2 1.32E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 1.20E-2 1.32E-2 1.40E-2 1.16E-2 1.18E-2 1.23E-2 2.05E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.20E-2 1.42E-2 1.60E-2 1.45E-2 1.51E-2 1.55E-2 2.59E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 5.00E-3 6.00E-3 7.00E-3 7.04E-3 7.36E-3 7.66E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 36 51 60 2.10E-2 2.10E-2 2.10E-2 2.13E-2 2.20E-2 2.29E-2 3.81E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 9.99E-4 1.00E-3 6.25E-4 6.26E-4 6.27E-4 4.82E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.29E-5 4.57E-5 4.82E-5 8.03E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.08E-3 1.08E-3 1.08E-3 9.00E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.25E-3 4.00E-3 3.80E-3 3.80E-3 3.80E-3 6.34E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 7.40E-2 7.50E-2 7.60E-2 7.96E-2 7.96E-2 7.96E-2 1.33E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.75E-3 3.00E-3 2.26E-3 2.34E-3 2.37E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 3.25E-3 5.00E-3 5.01E-3 5.03E-3 5.05E-3 5.05E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.10 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F T 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B1B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + Becke 1988 Exchange Functional 0.720 + B95 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 8.1 + Time prior to 1st pass: 8.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5317712630 -5.45D+01 3.09D-02 1.19D-01 8.2 + 2.84D-03 4.07D-03 + d= 0,ls=0.0,diis 2 -54.5670855943 -3.53D-02 8.83D-03 2.41D-02 8.2 + 6.52D-03 1.87D-02 + d= 0,ls=0.0,diis 3 -54.5780083534 -1.09D-02 5.49D-04 2.22D-05 8.2 + 1.40D-03 2.16D-04 + d= 0,ls=0.0,diis 4 -54.5781141039 -1.06D-04 7.59D-05 5.15D-07 8.2 + 1.52D-04 2.17D-06 + d= 0,ls=0.0,diis 5 -54.5781152796 -1.18D-06 3.94D-06 2.64D-09 8.2 + 1.06D-06 1.99D-10 + d= 0,ls=0.0,diis 6 -54.5781152805 -8.05D-10 6.07D-08 5.30D-13 8.2 + 2.35D-08 1.74D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.578115280452 + One electron energy = -73.953625762687 + Coulomb energy = 26.138397388295 + Exchange-Corr. energy = -6.762886906060 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999429176 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.455666D+01 + MO Center= -6.2D-18, 5.4D-18, -6.2D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000063 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.390583D-01 + MO Center= 2.4D-16, -2.2D-16, 5.8D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.605388 1 N s 3 0.476881 1 N s + 1 -0.252986 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.734085D-01 + MO Center= -6.3D-17, -3.0D-17, 2.7D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.603690 1 N px 6 -0.492275 1 N pz + 7 0.260573 1 N px 9 -0.212483 1 N pz + + Vector 4 Occ=1.000000D+00 E=-3.734085D-01 + MO Center= 3.8D-17, -5.5D-17, -2.9D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.540934 1 N pz 5 0.444992 1 N py + 4 0.358680 1 N px 9 0.233486 1 N pz + 8 0.192074 1 N py 7 0.154819 1 N px + + Vector 5 Occ=1.000000D+00 E=-3.734085D-01 + MO Center= -2.4D-16, 2.0D-16, -1.5D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.639342 1 N py 4 -0.355227 1 N px + 6 -0.290404 1 N pz 8 0.275962 1 N py + 7 -0.153328 1 N px + + Vector 6 Occ=0.000000D+00 E= 4.416846D-01 + MO Center= 4.5D-16, 1.7D-16, -3.3D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.803672 1 N px 9 -0.698444 1 N pz + 4 -0.614201 1 N px 6 0.533781 1 N pz + 8 0.278906 1 N py 5 -0.213152 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.416846D-01 + MO Center= -4.3D-17, -4.3D-18, -7.2D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.848862 1 N pz 7 0.682075 1 N px + 6 -0.648737 1 N pz 4 -0.521272 1 N px + 8 0.160335 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.416846D-01 + MO Center= 2.1D-16, -7.7D-16, -3.6D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.052618 1 N py 5 -0.804457 1 N py + 7 -0.316838 1 N px 4 0.242141 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.334078D-01 + MO Center= -7.4D-16, 4.4D-16, 4.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.989016 1 N s 2 -1.278722 1 N s + 10 -0.312986 1 N dxx 13 -0.312986 1 N dyy + 15 -0.312986 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.452005D+00 + MO Center= 4.1D-17, 1.1D-16, 1.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.931340 1 N dzz 13 -0.702349 1 N dyy + 14 -0.381859 1 N dyz 10 -0.228991 1 N dxx + 12 -0.164105 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.452005D+00 + MO Center= -7.8D-17, -1.2D-17, -5.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.173665 1 N dyz 12 0.989784 1 N dxz + 13 -0.410285 1 N dyy 10 0.310375 1 N dxx + 11 -0.305845 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.452005D+00 + MO Center= 1.4D-16, -1.6D-16, -7.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.985584 1 N dxz 10 -0.749989 1 N dxx + 11 0.538511 1 N dxy 13 0.488103 1 N dyy + 15 0.261886 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.452005D+00 + MO Center= -3.0D-17, -2.3D-16, -2.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.128611 1 N dyz 12 -0.957303 1 N dxz + 10 -0.488197 1 N dxx 11 -0.306253 1 N dxy + 13 0.259957 1 N dyy 15 0.228240 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.452005D+00 + MO Center= -4.5D-16, 1.5D-16, -1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.587978 1 N dxy 14 0.450470 1 N dyz + 12 -0.324949 1 N dxz 10 0.224523 1 N dxx + 13 -0.180416 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.781749D+00 + MO Center= 8.7D-17, -8.7D-17, 6.2D-18, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.652522 1 N s 10 -1.267425 1 N dxx + 13 -1.267425 1 N dyy 15 -1.267425 1 N dzz + 2 1.199105 1 N s 1 -0.433047 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.449525D+01 + MO Center= 5.1D-18, 8.7D-18, -3.3D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001841 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.234216D-01 + MO Center= 2.3D-17, 9.2D-17, 7.0D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.566291 1 N s 2 0.525827 1 N s + 1 -0.243289 1 N s + + Vector 3 Occ=0.000000D+00 E=-7.867970D-02 + MO Center= 4.2D-17, -1.7D-17, 7.0D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.478575 1 N px 7 0.386829 1 N px + 6 0.338689 1 N pz 9 0.273760 1 N pz + 5 -0.251932 1 N py 8 -0.203635 1 N py + + Vector 4 Occ=0.000000D+00 E=-7.867970D-02 + MO Center= 7.3D-17, 2.4D-17, -8.0D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.504884 1 N pz 9 0.408095 1 N pz + 4 -0.386346 1 N px 7 -0.312281 1 N px + + Vector 5 Occ=0.000000D+00 E=-7.867970D-02 + MO Center= -6.6D-17, -1.9D-16, -8.4D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.583696 1 N py 8 0.471798 1 N py + 6 0.193896 1 N pz 4 0.170050 1 N px + 9 0.156725 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.494577D-01 + MO Center= -1.1D-15, 3.2D-15, 1.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.924238 1 N py 5 0.860550 1 N py + 9 -0.338769 1 N pz 6 0.315425 1 N pz + 7 0.303065 1 N px 4 -0.282181 1 N px + + Vector 7 Occ=0.000000D+00 E= 5.494577D-01 + MO Center= 1.1D-15, 7.3D-16, -1.0D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.664665 1 N px 9 0.642887 1 N pz + 4 0.618864 1 N px 6 -0.598586 1 N pz + 8 -0.453592 1 N py 5 0.422335 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.494577D-01 + MO Center= -1.0D-15, 3.1D-17, -1.0D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.729905 1 N pz 7 -0.726086 1 N px + 6 0.679607 1 N pz 4 0.676052 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.077085D-01 + MO Center= 1.1D-15, -3.8D-15, 9.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.995164 1 N s 2 -1.283563 1 N s + 10 -0.339136 1 N dxx 13 -0.339136 1 N dyy + 15 -0.339136 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.585560D+00 + MO Center= -1.6D-16, -1.9D-16, 6.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.818857 1 N dxx 11 -0.808986 1 N dxy + 13 -0.684667 1 N dyy 14 0.174945 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.585560D+00 + MO Center= -2.7D-17, -2.0D-17, 7.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.547999 1 N dxz 15 -0.442852 1 N dzz + 13 0.279977 1 N dyy 10 0.162875 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.585560D+00 + MO Center= -6.9D-17, 2.3D-16, -2.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.122505 1 N dyz 11 -0.624821 1 N dxy + 13 0.553975 1 N dyy 15 -0.501175 1 N dzz + 12 -0.477363 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.585560D+00 + MO Center= -4.4D-17, -4.5D-17, 4.1D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.777163 1 N dxy 15 -0.723339 1 N dzz + 14 -0.629307 1 N dyz 12 -0.588125 1 N dxz + 10 0.506962 1 N dxx 13 0.216378 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.585560D+00 + MO Center= 9.3D-17, -2.6D-17, 8.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.161834 1 N dxy 14 1.145869 1 N dyz + 13 -0.314860 1 N dyy 10 0.207719 1 N dxx + 12 0.172047 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.904412D+00 + MO Center= 1.1D-17, -2.1D-18, 2.0D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.616486 1 N s 10 -1.260674 1 N dxx + 13 -1.260674 1 N dyy 15 -1.260674 1 N dzz + 2 1.231028 1 N s 1 -0.434212 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 7 8 6 9 12 + overlap 1.000 0.999 0.958 0.836 0.844 0.966 0.966 0.947 0.998 0.686 + + + alpha 11 12 13 14 15 + beta 14 10 12 14 15 + overlap 0.523 0.807 0.675 0.834 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7529 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.63E-4 2.65E-4 2.67E-4 4.45E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.80E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 8.90E-2 9.32E-2 9.70E-2 9.71E-2 9.71E-2 9.71E-2 1.62E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 2.50E-2 2.62E-2 2.80E-2 2.63E-2 2.68E-2 2.78E-2 4.64E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.50E-2 1.75E-2 1.90E-2 1.76E-2 1.81E-2 1.88E-2 3.14E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 6.00E-3 6.50E-3 7.00E-3 7.12E-3 7.37E-3 7.87E-3 1.31E-4 0.0 0.0 0.0 +dft:excf 36 51 60 1.90E-2 2.12E-2 2.50E-2 1.94E-2 2.03E-2 2.15E-2 3.58E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 6.15E-4 6.17E-4 6.22E-4 4.79E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.68E-5 4.79E-5 7.99E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.50E-3 2.00E-3 1.09E-3 1.09E-3 1.10E-3 9.13E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.25E-3 4.00E-3 3.82E-3 3.83E-3 3.83E-3 6.38E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 8.90E-2 9.32E-2 9.70E-2 9.78E-2 9.78E-2 9.78E-2 1.63E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 3.25E-3 4.00E-3 2.29E-3 2.36E-3 2.39E-3 2.62E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.50E-3 5.00E-3 5.11E-3 5.12E-3 5.13E-3 5.13E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.530000 + 2 T T F F T 0.730000 0.000000 + 3 F F T T F 0.000000 0.470000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.530 + Becke 1988 Exchange Functional 0.470 + Lee-Yang-Parr Correlation Functional 0.730 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 8.3 + Time prior to 1st pass: 8.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.4826034325 -5.45D+01 2.68D-02 1.13D-01 8.3 + 2.63D-03 3.26D-03 + d= 0,ls=0.0,diis 2 -54.5224914680 -3.99D-02 5.10D-03 1.01D-02 8.3 + 5.97D-03 1.38D-02 + d= 0,ls=0.0,diis 3 -54.5279707308 -5.48D-03 8.98D-04 7.71D-05 8.3 + 1.87D-03 3.63D-04 + d= 0,ls=0.0,diis 4 -54.5281739245 -2.03D-04 1.19D-04 1.73D-06 8.3 + 1.86D-04 2.72D-06 + d= 0,ls=0.0,diis 5 -54.5281759702 -2.05D-06 9.00D-06 1.47D-08 8.3 + 1.15D-06 4.15D-10 + d= 0,ls=0.0,diis 6 -54.5281759746 -4.46D-09 1.70D-07 4.30D-12 8.3 + 5.24D-08 1.03D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.528175974627 + One electron energy = -73.946935026295 + Coulomb energy = 26.131971481917 + Exchange-Corr. energy = -6.713212430249 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999426733 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.495325D+01 + MO Center= -3.6D-18, 3.9D-18, -1.4D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000304 1 N s + + Vector 2 Occ=1.000000D+00 E=-9.521570D-01 + MO Center= -1.9D-16, -1.8D-16, -1.0D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.607044 1 N s 3 0.472445 1 N s + 1 -0.253012 1 N s + + Vector 3 Occ=1.000000D+00 E=-4.425193D-01 + MO Center= -4.5D-17, 8.5D-17, -6.7D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.667213 1 N py 6 -0.404641 1 N pz + 8 0.288826 1 N py 9 -0.175162 1 N pz + + Vector 4 Occ=1.000000D+00 E=-4.425193D-01 + MO Center= 2.1D-19, -5.2D-17, -5.0D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.639908 1 N pz 5 0.415785 1 N py + 9 0.277006 1 N pz 4 -0.189818 1 N px + 8 0.179986 1 N py + + Vector 5 Occ=1.000000D+00 E=-4.425193D-01 + MO Center= 2.8D-16, -1.4D-17, 4.0D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.756886 1 N px 7 0.327644 1 N px + 6 0.212541 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.916478D-01 + MO Center= -8.6D-16, -1.7D-16, 5.9D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.906000 1 N px 4 -0.692983 1 N px + 9 -0.611962 1 N pz 6 0.468078 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.916478D-01 + MO Center= 4.5D-16, 6.6D-16, 7.8D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.779198 1 N pz 8 0.642150 1 N py + 6 -0.595994 1 N pz 5 -0.491169 1 N py + 7 0.437599 1 N px 4 -0.334711 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.916478D-01 + MO Center= 1.2D-16, -2.8D-16, 1.9D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.884859 1 N py 5 -0.676813 1 N py + 9 -0.478907 1 N pz 7 -0.445725 1 N px + 6 0.366307 1 N pz 4 0.340927 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.833310D-01 + MO Center= 3.2D-16, -2.1D-16, -1.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.003882 1 N s 2 -1.267368 1 N s + 10 -0.323770 1 N dxx 13 -0.323770 1 N dyy + 15 -0.323770 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.542239D+00 + MO Center= 9.5D-17, 1.5D-17, -5.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.907266 1 N dyy 10 -0.622214 1 N dxx + 14 -0.443402 1 N dyz 11 0.370059 1 N dxy + 12 0.288750 1 N dxz 15 -0.285053 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.542239D+00 + MO Center= 2.7D-16, -3.1D-16, -2.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.163726 1 N dxz 14 -1.077720 1 N dyz + 13 -0.355815 1 N dyy 15 0.317172 1 N dzz + 11 0.163920 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.542239D+00 + MO Center= -5.6D-17, 1.2D-16, -3.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.525177 1 N dxy 12 -0.683722 1 N dxz + 14 -0.287360 1 N dyz 13 -0.194331 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.542239D+00 + MO Center= -9.1D-17, -5.6D-17, 9.4D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.028723 1 N dxz 14 1.018128 1 N dyz + 11 0.709909 1 N dxy 15 -0.334074 1 N dzz + 10 0.295838 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.542239D+00 + MO Center= 1.0D-16, -1.2D-16, -2.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.827361 1 N dzz 10 -0.722305 1 N dxx + 14 0.723019 1 N dyz 12 0.191361 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.908864D+00 + MO Center= -6.3D-18, -1.6D-18, 6.2D-19, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.635749 1 N s 10 -1.264706 1 N dxx + 13 -1.264706 1 N dyy 15 -1.264706 1 N dzz + 2 1.210271 1 N s 1 -0.432888 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.487984D+01 + MO Center= 2.6D-18, 1.4D-17, 3.5D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002373 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.706557D-01 + MO Center= 7.9D-17, 1.4D-16, 2.3D-16, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.574597 1 N s 2 0.522549 1 N s + 1 -0.242712 1 N s + + Vector 3 Occ=0.000000D+00 E=-9.644859D-03 + MO Center= 1.2D-16, -7.3D-17, -1.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.458314 1 N pz 6 0.454600 1 N pz + 7 -0.342684 1 N px 4 -0.339908 1 N px + + Vector 4 Occ=0.000000D+00 E=-9.644859D-03 + MO Center= -1.2D-16, 2.3D-17, -9.6D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.454671 1 N px 4 0.450987 1 N px + 9 0.354312 1 N pz 6 0.351441 1 N pz + + Vector 5 Occ=0.000000D+00 E=-9.644859D-03 + MO Center= -3.4D-17, -5.6D-17, 1.7D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.568221 1 N py 5 0.563617 1 N py + + Vector 6 Occ=0.000000D+00 E= 6.184946D-01 + MO Center= 2.8D-16, -1.5D-16, 1.5D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.974588 1 N pz 9 -0.971923 1 N pz + 4 0.188409 1 N px 7 -0.187894 1 N px + + Vector 7 Occ=0.000000D+00 E= 6.184946D-01 + MO Center= -2.5D-15, -1.6D-15, 3.2D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.835814 1 N px 7 -0.833528 1 N px + 5 0.534354 1 N py 8 -0.532893 1 N py + + Vector 8 Occ=0.000000D+00 E= 6.184946D-01 + MO Center= 2.4D-17, -4.0D-17, -7.5D-18, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.836532 1 N py 8 -0.834244 1 N py + 4 -0.511234 1 N px 7 0.509837 1 N px + 6 0.185196 1 N pz 9 -0.184690 1 N pz + + Vector 9 Occ=0.000000D+00 E= 6.547582D-01 + MO Center= 2.2D-15, 1.8D-15, -1.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.009163 1 N s 2 -1.273073 1 N s + 10 -0.351634 1 N dxx 13 -0.351634 1 N dyy + 15 -0.351634 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.691995D+00 + MO Center= -3.2D-16, -3.6D-18, 5.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.894688 1 N dxx 12 -0.688202 1 N dxz + 15 -0.490217 1 N dzz 13 -0.404470 1 N dyy + 14 -0.254176 1 N dyz 11 0.230265 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.691995D+00 + MO Center= -3.5D-17, 1.4D-16, 1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.824779 1 N dzz 13 -0.748733 1 N dyy + 14 -0.629723 1 N dyz 11 0.288900 1 N dxy + 12 -0.163400 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.691995D+00 + MO Center= 1.5D-17, -3.6D-17, -1.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.162848 1 N dxz 11 -1.005408 1 N dxy + 10 0.402023 1 N dxx 13 -0.393990 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.691995D+00 + MO Center= 7.2D-17, -1.8D-16, -1.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.563712 1 N dyz 12 -0.409599 1 N dxz + 13 -0.337509 1 N dyy 15 0.268908 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.691995D+00 + MO Center= 1.0D-16, -4.3D-17, 2.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.359227 1 N dxy 12 0.989794 1 N dxz + 14 0.300893 1 N dyz 10 0.165598 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 3.014541D+00 + MO Center= -1.8D-17, -3.1D-18, 5.4D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.596084 1 N s 10 -1.257237 1 N dxx + 13 -1.257237 1 N dyy 15 -1.257237 1 N dzz + 2 1.243247 1 N s 1 -0.433712 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 7 6 8 9 13 + overlap 1.000 0.998 0.864 0.851 0.893 0.789 0.690 0.780 0.998 0.563 + + + alpha 11 12 13 14 15 + beta 13 12 14 10 15 + overlap 0.586 0.719 0.812 0.772 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7534 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.62E-4 2.64E-4 2.67E-4 4.45E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 5.60E-2 5.95E-2 6.10E-2 6.35E-2 6.35E-2 6.35E-2 1.06E-2 0.0 0.0 0.0 +dft:xcrho 48 51 54 1.00E-2 1.22E-2 1.50E-2 1.15E-2 1.18E-2 1.22E-2 2.26E-4 0.0 0.0 0.0 +dft:tabcd 48 51 54 1.20E-2 1.50E-2 1.70E-2 1.45E-2 1.49E-2 1.53E-2 2.84E-4 0.0 0.0 0.0 +dft:ebf 48 51 54 5.00E-3 7.75E-3 1.00E-2 7.33E-3 7.67E-3 7.95E-3 1.47E-4 0.0 0.0 0.0 +dft:excf 48 51 54 2.00E-3 5.50E-3 7.00E-3 6.61E-3 6.90E-3 7.12E-3 1.32E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.19E-4 6.20E-4 6.24E-4 4.80E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.41E-5 4.48E-5 4.60E-5 7.67E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.08E-3 1.08E-3 1.08E-3 9.02E-5 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 1.97E-2 2.60E-2 2.58E-2 2.58E-2 2.58E-2 4.30E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 5.60E-2 5.97E-2 6.20E-2 6.42E-2 6.42E-2 6.42E-2 1.07E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 2.50E-4 9.99E-4 2.27E-3 2.33E-3 2.36E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.75E-3 5.00E-3 4.95E-3 4.97E-3 4.97E-3 4.97E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.80E-2 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 9.30E-2 0.11 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 T T T F T 0.810000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 0.190000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 8.4 + Time prior to 1st pass: 8.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5497974975 -5.45D+01 3.20D-02 1.22D-01 8.4 + 3.15D-03 8.16D-03 + d= 0,ls=0.0,diis 2 -54.5813413477 -3.15D-02 1.05D-02 3.15D-02 8.4 + 6.89D-03 1.98D-02 + d= 0,ls=0.0,diis 3 -54.5949671301 -1.36D-02 6.24D-04 4.86D-05 8.4 + 8.36D-04 6.53D-05 + d= 0,ls=0.0,diis 4 -54.5950229373 -5.58D-05 2.53D-05 4.72D-08 8.4 + 1.15D-04 1.80D-06 + d= 0,ls=0.0,diis 5 -54.5950235375 -6.00D-07 1.94D-06 6.10D-10 8.4 + 6.69D-07 1.08D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.595023537504 + One electron energy = -73.930980815972 + Coulomb energy = 26.109376116557 + Exchange-Corr. energy = -6.773418838089 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999419702 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.444561D+01 + MO Center= 8.1D-18, -5.4D-19, 2.0D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999480 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.109808D-01 + MO Center= -4.6D-16, -5.4D-16, -2.9D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.602919 1 N s 3 0.484653 1 N s + 1 -0.254091 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.574856D-01 + MO Center= 1.3D-16, -8.5D-17, -9.9D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.728274 1 N px 7 0.317841 1 N px + 5 -0.288248 1 N py + + Vector 4 Occ=1.000000D+00 E=-3.574856D-01 + MO Center= 8.4D-17, 5.3D-16, -2.9D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.691586 1 N py 8 0.301830 1 N py + 6 -0.268768 1 N pz 4 0.255630 1 N px + + Vector 5 Occ=1.000000D+00 E=-3.574856D-01 + MO Center= 7.6D-17, 6.7D-17, 3.5D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.735686 1 N pz 9 0.321076 1 N pz + 5 0.233444 1 N py + + Vector 6 Occ=0.000000D+00 E= 4.175953D-01 + MO Center= -3.9D-16, -2.4D-16, -1.3D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.875681 1 N px 4 -0.671376 1 N px + 8 0.589425 1 N py 5 -0.451907 1 N py + 9 0.308760 1 N pz 6 -0.236723 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.175953D-01 + MO Center= 5.8D-16, -6.9D-16, -3.1D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.789605 1 N py 7 -0.665140 1 N px + 5 -0.605383 1 N py 4 0.509957 1 N px + 9 0.379056 1 N pz 6 -0.290619 1 N pz + + Vector 8 Occ=0.000000D+00 E= 4.175953D-01 + MO Center= 8.0D-17, -1.9D-16, 3.5D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.985167 1 N pz 6 -0.755318 1 N pz + 8 -0.488542 1 N py 5 0.374560 1 N py + + Vector 9 Occ=0.000000D+00 E= 5.122921D-01 + MO Center= -2.0D-16, 1.1D-15, -3.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.986176 1 N s 2 -1.281537 1 N s + 10 -0.311913 1 N dxx 13 -0.311913 1 N dyy + 15 -0.311913 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.435787D+00 + MO Center= -2.2D-18, -7.7D-17, 2.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.874768 1 N dxy 12 -0.668315 1 N dxz + 15 -0.664111 1 N dzz 14 0.622763 1 N dyz + 13 0.470955 1 N dyy 10 0.193156 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.435787D+00 + MO Center= -1.2D-16, 2.6D-16, -1.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.788946 1 N dyz 13 0.730550 1 N dyy + 11 -0.609917 1 N dxy 10 -0.563420 1 N dxx + 12 -0.497403 1 N dxz 15 -0.167129 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.435787D+00 + MO Center= 9.4D-17, 9.5D-17, 1.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.380692 1 N dyz 11 -0.823408 1 N dxy + 10 -0.328650 1 N dxx 12 -0.278357 1 N dxz + 15 0.223855 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.435787D+00 + MO Center= -1.5D-16, -6.8D-18, -6.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.047895 1 N dxy 15 0.676218 1 N dzz + 10 -0.654974 1 N dxx 12 -0.357580 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.435787D+00 + MO Center= 8.7D-17, 8.7D-17, 2.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.449344 1 N dxz 13 0.482768 1 N dyy + 10 -0.329008 1 N dxx 11 0.294444 1 N dxy + 14 0.287742 1 N dyz 15 -0.153760 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.755386D+00 + MO Center= 1.9D-17, -2.8D-17, 1.6D-17, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.653679 1 N s 10 -1.267697 1 N dxx + 13 -1.267697 1 N dyy 15 -1.267697 1 N dzz + 2 1.197337 1 N s 1 -0.433580 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.438521D+01 + MO Center= 5.4D-18, -3.4D-18, -3.6D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001041 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.168346D-01 + MO Center= 6.5D-17, -2.4D-17, -3.1D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.571908 1 N s 2 0.529942 1 N s + 1 -0.245985 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.110783D-01 + MO Center= -3.8D-17, -3.2D-17, -6.3D-18, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.631144 1 N px 7 0.480763 1 N px + + Vector 4 Occ=0.000000D+00 E=-1.110783D-01 + MO Center= -5.1D-17, 3.8D-17, -2.5D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.450664 1 N py 6 0.444227 1 N pz + 8 0.343285 1 N py 9 0.338382 1 N pz + 4 0.166058 1 N px + + Vector 5 Occ=0.000000D+00 E=-1.110783D-01 + MO Center= -8.4D-17, -2.4D-17, -6.1D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.466615 1 N py 6 -0.456277 1 N pz + 8 0.355436 1 N py 9 -0.347561 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.080404D-01 + MO Center= 4.2D-16, -1.2D-15, 5.0D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.903383 1 N py 5 0.824714 1 N py + 9 0.392056 1 N pz 6 -0.357915 1 N pz + 7 0.329731 1 N px 4 -0.301017 1 N px + + Vector 7 Occ=0.000000D+00 E= 5.080404D-01 + MO Center= -8.2D-16, -8.5D-17, 4.8D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.892216 1 N px 4 0.814520 1 N px + 9 0.522181 1 N pz 6 -0.476708 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.080404D-01 + MO Center= -1.2D-15, -1.4D-15, -2.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.807558 1 N pz 6 0.737234 1 N pz + 8 -0.502616 1 N py 5 0.458847 1 N py + 7 -0.416844 1 N px 4 0.380544 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.806961D-01 + MO Center= 1.6D-15, 2.6D-15, 1.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.993389 1 N s 2 -1.284916 1 N s + 10 -0.337776 1 N dxx 13 -0.337776 1 N dyy + 15 -0.337776 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.567122D+00 + MO Center= 3.4D-17, 5.9D-16, -5.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.963341 1 N dyy 10 -0.629265 1 N dxx + 15 -0.334077 1 N dzz 11 0.279121 1 N dxy + 12 0.188623 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.567122D+00 + MO Center= 3.1D-16, -1.9D-16, -2.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.878442 1 N dzz 10 -0.657544 1 N dxx + 11 0.649996 1 N dxy 14 0.232465 1 N dyz + 13 -0.220898 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.567122D+00 + MO Center= 1.4D-19, 1.4D-17, 4.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.415017 1 N dxy 12 0.585643 1 N dxz + 14 0.409538 1 N dyz 10 0.394139 1 N dxx + 15 -0.269511 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.567122D+00 + MO Center= -1.4D-16, 5.5D-17, 2.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.411937 1 N dxz 14 -0.927469 1 N dyz + 15 0.189908 1 N dzz 11 -0.186527 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.567122D+00 + MO Center= -2.9D-16, -3.0D-16, 1.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.379400 1 N dyz 12 0.781059 1 N dxz + 11 -0.680097 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 2.870174D+00 + MO Center= 1.5D-17, -1.5D-17, -5.1D-18, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.616703 1 N s 10 -1.261033 1 N dxx + 13 -1.261033 1 N dyy 15 -1.261033 1 N dzz + 2 1.227856 1 N s 1 -0.434408 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 8 6 6 9 13 + overlap 1.000 0.999 0.947 0.836 0.878 0.789 0.679 0.712 0.999 0.682 + + + alpha 11 12 13 14 15 + beta 12 14 11 10 15 + overlap 0.671 0.766 0.931 0.613 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7525 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.33E-4 2.35E-4 2.37E-4 4.73E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.80E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.00E-2 5.27E-2 5.60E-2 5.73E-2 5.73E-2 5.73E-2 1.15E-2 0.0 0.0 0.0 +dft:xcrho 40 42 45 7.00E-3 8.50E-3 1.10E-2 9.31E-3 9.86E-3 1.03E-2 2.30E-4 0.0 0.0 0.0 +dft:tabcd 40 42 45 1.10E-2 1.25E-2 1.40E-2 1.22E-2 1.25E-2 1.29E-2 2.87E-4 0.0 0.0 0.0 +dft:ebf 40 42 45 5.00E-3 6.25E-3 8.00E-3 5.78E-3 6.17E-3 6.38E-3 1.42E-4 0.0 0.0 0.0 +dft:excf 40 42 45 9.00E-3 9.75E-3 1.00E-2 8.85E-3 9.47E-3 9.98E-3 2.22E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 5.75E-4 5.77E-4 5.80E-4 5.27E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.84E-5 4.17E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.75E-3 2.00E-3 9.04E-4 9.05E-4 9.06E-4 9.06E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 3.25E-3 4.00E-3 3.19E-3 3.19E-3 3.20E-3 6.39E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.10E-2 5.37E-2 5.70E-2 5.79E-2 5.79E-2 5.79E-2 1.16E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 1.89E-3 1.95E-3 1.97E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 5.00E-3 4.96E-3 4.98E-3 4.98E-3 4.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.90E-2 8.30E-2 8.60E-2 8.97E-2 8.97E-2 8.97E-2 8.97E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.60E-2 8.92E-2 9.20E-2 9.70E-2 9.70E-2 9.70E-2 9.70E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F T F F F 0.810000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 1.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F T 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1986 Correlation Functional 0.810 non-local + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 8.5 + Time prior to 1st pass: 8.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.6666780891 -5.47D+01 3.11D-02 1.15D-01 8.5 + 2.97D-03 5.78D-03 + d= 0,ls=0.0,diis 2 -54.6981383554 -3.15D-02 9.71D-03 2.78D-02 8.5 + 6.50D-03 1.87D-02 + d= 0,ls=0.0,diis 3 -54.7102748292 -1.21D-02 5.07D-04 2.25D-05 8.5 + 1.03D-03 1.23D-04 + d= 0,ls=0.0,diis 4 -54.7103406711 -6.58D-05 5.14D-05 1.69D-07 8.5 + 1.44D-04 2.46D-06 + d= 0,ls=0.0,diis 5 -54.7103416549 -9.84D-07 2.50D-06 9.01D-10 8.5 + 9.71D-07 2.43D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.710341654946 + One electron energy = -73.925607719767 + Coulomb energy = 26.103155016370 + Exchange-Corr. energy = -6.887888951549 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999416682 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.445815D+01 + MO Center= -5.5D-18, -1.0D-18, -2.7D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999581 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.377580D-01 + MO Center= -7.5D-16, -9.0D-16, -7.9D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.600808 1 N s 3 0.481859 1 N s + 1 -0.253252 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.816399D-01 + MO Center= -5.3D-16, 2.8D-16, 1.4D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.554113 1 N py 4 -0.458569 1 N px + 6 0.312362 1 N pz 8 0.242599 1 N py + 7 -0.200768 1 N px + + Vector 4 Occ=1.000000D+00 E=-3.816399D-01 + MO Center= 4.8D-16, 5.1D-16, -3.7D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.552918 1 N py 4 0.493151 1 N px + 6 -0.256866 1 N pz 8 0.242076 1 N py + 7 0.215909 1 N px + + Vector 5 Occ=1.000000D+00 E=-3.816399D-01 + MO Center= 5.4D-16, -2.2D-16, 8.8D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.671823 1 N pz 4 0.401762 1 N px + 9 0.294134 1 N pz 7 0.175897 1 N px + + Vector 6 Occ=0.000000D+00 E= 4.017039D-01 + MO Center= -2.1D-15, 4.4D-16, -6.6D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.045845 1 N pz 6 -0.802576 1 N pz + 7 0.331903 1 N px 4 -0.254700 1 N px + + Vector 7 Occ=0.000000D+00 E= 4.017039D-01 + MO Center= -3.6D-15, -2.2D-15, 1.0D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.917651 1 N px 4 -0.704200 1 N px + 8 0.550013 1 N py 5 -0.422077 1 N py + 9 -0.253802 1 N pz 6 0.194767 1 N pz + + Vector 8 Occ=0.000000D+00 E= 4.017039D-01 + MO Center= 2.8D-15, -5.1D-15, -1.2D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.949440 1 N py 5 -0.728595 1 N py + 7 -0.506726 1 N px 4 0.388858 1 N px + 9 0.225401 1 N pz 6 -0.172972 1 N pz + + Vector 9 Occ=0.000000D+00 E= 4.905056D-01 + MO Center= 2.9D-15, 6.8D-15, 6.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.984589 1 N s 2 -1.282695 1 N s + 10 -0.310710 1 N dxx 13 -0.310710 1 N dyy + 15 -0.310710 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.405541D+00 + MO Center= 9.6D-18, -3.9D-17, 1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.946866 1 N dzz 10 -0.743286 1 N dxx + 13 -0.203580 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.405541D+00 + MO Center= 2.7D-17, -3.5D-17, 2.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.375906 1 N dyz 12 -0.979365 1 N dxz + 10 -0.182168 1 N dxx 13 0.177546 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.405541D+00 + MO Center= 8.5D-17, -6.0D-17, 4.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.275923 1 N dxy 13 -0.596722 1 N dyy + 14 0.481329 1 N dyz 10 0.415602 1 N dxx + 15 0.181120 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.405541D+00 + MO Center= -1.5D-16, -4.5D-17, 6.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.059644 1 N dxz 13 0.625302 1 N dyy + 11 0.603394 1 N dxy 14 0.542379 1 N dyz + 10 -0.419759 1 N dxx 15 -0.205543 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.405541D+00 + MO Center= -8.7D-18, -3.7D-17, 1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.992748 1 N dxy 12 -0.948252 1 N dxz + 14 -0.753514 1 N dyz 13 0.424209 1 N dyy + 10 -0.255770 1 N dxx 15 -0.168438 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.733696D+00 + MO Center= -1.2D-17, -2.7D-17, 6.1D-18, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.656398 1 N s 10 -1.267988 1 N dxx + 13 -1.267988 1 N dyy 15 -1.267988 1 N dzz + 2 1.197160 1 N s 1 -0.433801 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.439512D+01 + MO Center= 1.1D-17, 6.9D-19, -7.9D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001361 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.334831D-01 + MO Center= 1.6D-16, 2.2D-16, 1.9D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.561608 1 N s 2 0.531053 1 N s + 1 -0.244732 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.224662D-01 + MO Center= -5.1D-16, -3.1D-16, -1.3D-16, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.576441 1 N px 7 0.433999 1 N px + 5 0.289010 1 N py 8 0.217594 1 N py + + Vector 4 Occ=0.000000D+00 E=-1.224662D-01 + MO Center= 1.3D-16, -1.4D-16, -3.9D-16, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.593932 1 N pz 9 0.447167 1 N pz + 4 -0.219847 1 N px 5 0.176131 1 N py + 7 -0.165521 1 N px + + Vector 5 Occ=0.000000D+00 E=-1.224662D-01 + MO Center= 1.3D-17, -1.0D-16, 3.4D-18, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.563525 1 N py 8 0.424274 1 N py + 6 -0.251110 1 N pz 4 -0.226921 1 N px + 9 -0.189059 1 N pz 7 -0.170847 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.073271D-01 + MO Center= -3.8D-17, -6.6D-17, 1.4D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.880156 1 N pz 6 0.800413 1 N pz + 8 0.459554 1 N py 5 -0.417918 1 N py + 7 0.309955 1 N px 4 -0.281873 1 N px + + Vector 7 Occ=0.000000D+00 E= 5.073271D-01 + MO Center= 3.3D-16, -1.4D-16, 5.7D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.949816 1 N px 4 0.863761 1 N px + 8 0.405918 1 N py 5 -0.369142 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.073271D-01 + MO Center= 3.5D-16, 1.0D-15, 6.7D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.840225 1 N py 5 0.764099 1 N py + 9 -0.540597 1 N pz 6 0.491618 1 N pz + 7 -0.289335 1 N px 4 0.263121 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.744776D-01 + MO Center= -5.0D-16, -6.4D-16, -7.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.993814 1 N s 2 -1.284273 1 N s + 10 -0.336709 1 N dxx 13 -0.336709 1 N dyy + 15 -0.336709 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.546746D+00 + MO Center= 7.4D-17, -4.5D-17, -9.4D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.884111 1 N dyy 10 0.831450 1 N dxx + 14 0.183723 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.546746D+00 + MO Center= 6.4D-18, -9.1D-18, -3.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.950364 1 N dzz 10 -0.514002 1 N dxx + 11 -0.481183 1 N dxy 13 -0.436362 1 N dyy + 14 0.226294 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.546746D+00 + MO Center= -3.1D-17, -7.5D-18, 1.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.351054 1 N dyz 12 0.978163 1 N dxz + 11 -0.360685 1 N dxy 15 -0.157327 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.546746D+00 + MO Center= -4.8D-17, 9.2D-17, 3.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.292781 1 N dxz 14 -1.042568 1 N dyz + 11 -0.472901 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.546746D+00 + MO Center= 5.1D-17, -3.4D-17, 3.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.549305 1 N dxy 12 0.608174 1 N dxz + 15 0.262043 1 N dzz 10 -0.203544 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 2.864471D+00 + MO Center= 3.0D-17, 8.2D-18, 1.6D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.619783 1 N s 10 -1.261327 1 N dxx + 13 -1.261327 1 N dyy 15 -1.261327 1 N dzz + 2 1.228047 1 N s 1 -0.434445 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 3 6 6 7 9 11 + overlap 1.000 0.999 0.737 0.790 0.584 0.736 0.658 0.726 0.999 0.894 + + + alpha 11 12 13 14 15 + beta 13 14 12 12 15 + overlap 0.894 0.692 0.590 0.715 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7523 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.26E-4 2.28E-4 2.29E-4 4.57E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.20E-2 5.47E-2 5.70E-2 5.82E-2 5.82E-2 5.82E-2 1.16E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 1.00E-2 1.00E-2 1.00E-2 9.58E-3 9.86E-3 1.03E-2 2.06E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.20E-2 1.27E-2 1.40E-2 1.22E-2 1.24E-2 1.29E-2 2.58E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 6.00E-3 6.50E-3 7.00E-3 5.93E-3 6.17E-3 6.40E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 30 42 50 8.00E-3 9.00E-3 1.00E-2 1.04E-2 1.07E-2 1.11E-2 2.21E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.18E-4 5.19E-4 5.21E-4 4.74E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.46E-5 3.58E-5 3.96E-5 7.92E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 9.09E-4 9.09E-4 9.10E-4 9.10E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 3.18E-3 3.18E-3 3.18E-3 6.37E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.30E-2 5.57E-2 5.80E-2 5.88E-2 5.88E-2 5.88E-2 1.18E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 1.90E-3 1.95E-3 1.97E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.25E-3 5.00E-3 5.01E-3 5.02E-3 5.03E-3 5.03E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.20E-2 8.40E-2 8.80E-2 9.06E-2 9.06E-2 9.06E-2 9.06E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.80E-2 9.00E-2 9.40E-2 9.79E-2 9.79E-2 9.79E-2 9.79E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 0.810000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F T 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1991 Correlation Functional 0.810 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 8.6 + Time prior to 1st pass: 8.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5287958879 -5.45D+01 3.13D-02 1.16D-01 8.6 + 3.07D-03 5.73D-03 + d= 0,ls=0.0,diis 2 -54.5607042031 -3.19D-02 9.76D-03 2.78D-02 8.6 + 6.50D-03 1.85D-02 + d= 0,ls=0.0,diis 3 -54.5728784705 -1.22D-02 5.46D-04 2.70D-05 8.6 + 1.04D-03 1.25D-04 + d= 0,ls=0.0,diis 4 -54.5729489687 -7.05D-05 5.11D-05 1.53D-07 8.6 + 1.65D-04 2.99D-06 + d= 0,ls=0.0,diis 5 -54.5729501831 -1.21D-06 3.22D-06 2.01D-09 8.6 + 5.92D-07 4.19D-11 + d= 0,ls=0.0,diis 6 -54.5729501837 -5.75D-10 5.98D-08 4.85D-13 8.6 + 3.05D-08 5.97D-14 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.572950183717 + One electron energy = -73.932503219548 + Coulomb energy = 26.111205300363 + Exchange-Corr. energy = -6.751652264532 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999418934 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.443529D+01 + MO Center= -6.6D-18, 1.2D-17, -9.6D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999509 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.185498D-01 + MO Center= -8.5D-18, -7.8D-17, 1.5D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.600605 1 N s 3 0.480056 1 N s + 1 -0.253089 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.626682D-01 + MO Center= 9.3D-17, 6.6D-17, -5.5D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.683934 1 N pz 5 -0.370198 1 N py + 9 0.298642 1 N pz 8 -0.161648 1 N py + + Vector 4 Occ=1.000000D+00 E=-3.626682D-01 + MO Center= 9.3D-17, 1.8D-17, 2.0D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.635006 1 N px 5 -0.438980 1 N py + 7 0.277277 1 N px 8 -0.191682 1 N py + + Vector 5 Occ=1.000000D+00 E=-3.626682D-01 + MO Center= -4.5D-17, -2.8D-17, 3.7D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.534760 1 N py 4 0.448977 1 N px + 6 0.358007 1 N pz 8 0.233504 1 N py + 7 0.196047 1 N px 9 0.156325 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.213973D-01 + MO Center= -1.3D-15, 2.9D-16, 9.8D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.870287 1 N px 4 -0.667339 1 N px + 9 -0.641897 1 N pz 6 0.492209 1 N pz + 8 -0.200125 1 N py 5 0.153456 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.213973D-01 + MO Center= -6.2D-16, 4.3D-16, -9.6D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.875097 1 N pz 6 -0.671027 1 N pz + 7 0.563924 1 N px 4 -0.432419 1 N px + 8 -0.354509 1 N py 5 0.271839 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.213973D-01 + MO Center= 4.0D-16, 1.1D-15, 1.6D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.021643 1 N py 5 -0.783399 1 N py + 7 0.366157 1 N px 4 -0.280771 1 N px + 9 0.177920 1 N pz + + Vector 9 Occ=0.000000D+00 E= 5.119490D-01 + MO Center= 1.5D-15, -1.7D-15, -2.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.984858 1 N s 2 -1.282398 1 N s + 10 -0.310765 1 N dxx 13 -0.310765 1 N dyy + 15 -0.310765 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.423621D+00 + MO Center= 1.4D-17, 2.3D-18, -1.2D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.835168 1 N dyy 12 0.683889 1 N dxz + 15 -0.583758 1 N dzz 14 0.557486 1 N dyz + 10 -0.251410 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.423621D+00 + MO Center= -3.8D-17, 4.1D-17, 2.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.777588 1 N dxx 15 -0.778489 1 N dzz + 12 -0.707762 1 N dxz 11 -0.249444 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.423621D+00 + MO Center= -4.9D-17, 1.2D-16, 8.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.453778 1 N dyz 11 -0.756315 1 N dxy + 13 -0.273340 1 N dyy 12 -0.271902 1 N dxz + 15 0.200784 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.423621D+00 + MO Center= 1.7D-16, -4.4D-18, -1.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.388017 1 N dxz 10 0.499351 1 N dxx + 13 -0.441710 1 N dyy 11 -0.395560 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.423621D+00 + MO Center= -2.7D-16, -6.1D-17, -1.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.480124 1 N dxy 14 0.734091 1 N dyz + 10 0.278448 1 N dxx 13 -0.180752 1 N dyy + 12 0.175629 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.754424D+00 + MO Center= 2.4D-17, -1.3D-18, -2.5D-18, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.656600 1 N s 10 -1.267972 1 N dxx + 13 -1.267972 1 N dyy 15 -1.267972 1 N dzz + 2 1.197580 1 N s 1 -0.434071 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.437041D+01 + MO Center= 5.3D-18, -1.1D-17, -7.1D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001338 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.079706D-01 + MO Center= 2.0D-16, 2.8D-16, 1.5D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.557546 1 N s 2 0.532216 1 N s + 1 -0.244542 1 N s + + Vector 3 Occ=0.000000D+00 E=-9.627927D-02 + MO Center= 8.3D-17, 7.7D-17, -7.1D-17, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.584348 1 N pz 9 0.435025 1 N pz + 4 -0.301468 1 N px 7 -0.224432 1 N px + + Vector 4 Occ=0.000000D+00 E=-9.627927D-02 + MO Center= -8.3D-17, -2.0D-17, 2.0D-17, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.561423 1 N px 7 0.417958 1 N px + 6 0.266316 1 N pz 5 -0.223486 1 N py + 9 0.198262 1 N pz 8 -0.166377 1 N py + + Vector 5 Occ=0.000000D+00 E=-9.627927D-02 + MO Center= -7.9D-17, -2.6D-16, -8.0D-17, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.618385 1 N py 8 0.460364 1 N py + 4 0.173167 1 N px 6 0.153879 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.354148D-01 + MO Center= 6.6D-16, 7.7D-16, 3.5D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.739434 1 N py 5 -0.669943 1 N py + 7 0.652005 1 N px 4 -0.590730 1 N px + 9 0.336639 1 N pz 6 -0.305002 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.354148D-01 + MO Center= -1.6D-16, -7.7D-17, 5.2D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.976499 1 N pz 6 -0.884728 1 N pz + 7 -0.327823 1 N px 4 0.297015 1 N px + 8 -0.155505 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.354148D-01 + MO Center= -5.6D-17, 6.3D-17, -8.0D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.743385 1 N px 8 -0.717116 1 N py + 4 -0.673522 1 N px 5 0.649722 1 N py + + Vector 9 Occ=0.000000D+00 E= 6.042133D-01 + MO Center= -3.8D-16, -7.2D-16, -1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.994132 1 N s 2 -1.283869 1 N s + 10 -0.336296 1 N dxx 13 -0.336296 1 N dyy + 15 -0.336296 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.571194D+00 + MO Center= -2.4D-16, -1.7D-16, -2.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.997560 1 N dxx 13 -0.505071 1 N dyy + 15 -0.492489 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.571194D+00 + MO Center= -1.3D-16, -2.2D-17, 2.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.410515 1 N dxy 12 -1.002248 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.571194D+00 + MO Center= 4.2D-18, 8.8D-18, -2.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.131486 1 N dyz 12 1.033661 1 N dxz + 11 0.721443 1 N dxy 13 0.198944 1 N dyy + 15 -0.154403 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.571194D+00 + MO Center= -5.1D-18, 3.1D-16, -2.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.838106 1 N dzz 13 0.816073 1 N dyy + 14 -0.512086 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.571194D+00 + MO Center= -4.4D-17, -1.1D-18, 7.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.204014 1 N dyz 12 -0.962647 1 N dxz + 11 -0.695431 1 N dxy 13 0.196897 1 N dyy + 15 -0.175477 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.892038D+00 + MO Center= 1.5D-17, 1.6D-17, -2.0D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.620795 1 N s 10 -1.261438 1 N dxx + 13 -1.261438 1 N dyy 15 -1.261438 1 N dzz + 2 1.227966 1 N s 1 -0.434631 1 N s + alpha - beta orbital overlaps ----------------------------- @@ -46836,33 +38282,136 @@ set dft:direct F alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 7 8 6 9 13 - overlap 1.000 0.999 0.754 0.750 0.909 0.836 0.759 0.856 0.999 0.834 + overlap 1.000 0.999 0.867 0.797 0.886 0.762 0.685 0.911 0.999 0.681 alpha 11 12 13 14 15 - beta 12 10 14 11 15 - overlap 0.785 0.646 0.931 0.882 1.000 + beta 10 14 11 12 15 + overlap 0.767 0.786 0.673 0.671 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7517 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s + = 3.7522 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.58E-4 2.60E-4 2.62E-4 4.37E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 6 6 6 7.10E-2 7.27E-2 7.50E-2 7.49E-2 7.49E-2 7.49E-2 1.25E-2 0.0 0.0 0.0 +dft:xcrho 42 51 60 6.00E-3 1.25E-2 1.80E-2 1.15E-2 1.18E-2 1.20E-2 2.00E-4 0.0 0.0 0.0 +dft:tabcd 42 51 60 1.30E-2 1.52E-2 1.70E-2 1.44E-2 1.50E-2 1.55E-2 2.59E-4 0.0 0.0 0.0 +dft:ebf 42 51 60 6.00E-3 6.75E-3 8.00E-3 6.97E-3 7.31E-3 7.55E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 42 51 60 1.40E-2 1.85E-2 2.50E-2 1.87E-2 1.90E-2 1.92E-2 3.21E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.10E-4 6.13E-4 6.16E-4 4.74E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.66E-5 4.72E-5 7.87E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.08E-3 1.08E-3 1.09E-3 9.04E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 5.00E-3 3.82E-3 3.82E-3 3.82E-3 6.37E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 7.10E-2 7.27E-2 7.50E-2 7.56E-2 7.56E-2 7.56E-2 1.26E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.00E-3 3.00E-3 2.27E-3 2.34E-3 2.36E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 5.00E-3 4.99E-3 5.00E-3 5.01E-3 5.01E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.90E-2 0.10 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.194300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F T 0.000000 0.000000 + 5 F F T T F 0.000000 1.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 T T F F F 1.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -46880,12 +38429,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Becke 1997 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -46897,7 +38448,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -46912,7 +38463,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -46921,17 +38472,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA11 (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -54.29651041 - + Non-variational initial energy ------------------------------ @@ -46940,309 +38486,418 @@ set dft:direct F 2-e energy = 19.991720 HOMO = -0.205286 LUMO = -0.205286 + + Time after variat. SCF: 8.7 + Time prior to 1st pass: 8.7 - Time after variat. SCF: 94.1 - Time prior to 1st pass: 94.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 + Heap Space remaining (MW): 13.07 13069819 Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5465321901 -5.45D+01 3.99D-02 1.61D-01 94.2 - 5.63D-03 5.99D-03 - d= 0,ls=0.0,diis 2 -54.5737607913 -2.72D-02 1.94D-02 7.63D-02 94.4 - 9.58D-03 2.40D-02 - d= 0,ls=0.0,diis 3 -54.6013289368 -2.76D-02 3.20D-03 3.93D-03 94.5 - 4.83D-03 2.99D-03 - d= 0,ls=0.0,diis 4 -54.6032016632 -1.87D-03 5.47D-04 5.00D-05 94.6 - 1.06D-03 1.08D-04 - d= 0,ls=0.0,diis 5 -54.6032428501 -4.12D-05 5.79D-05 3.85D-07 94.8 - 1.57D-04 3.43D-06 - d= 0,ls=0.0,diis 6 -54.6032436819 -8.32D-07 6.06D-06 8.49D-09 94.9 - 7.25D-06 8.85D-09 + d= 0,ls=0.0,diis 1 -54.5285728668 -5.45D+01 3.19D-02 1.20D-01 8.7 + 3.03D-03 5.63D-03 + d= 0,ls=0.0,diis 2 -54.5642051339 -3.56D-02 9.56D-03 2.66D-02 8.7 + 7.04D-03 2.02D-02 + d= 0,ls=0.0,diis 3 -54.5761712667 -1.20D-02 7.01D-04 5.70D-05 8.7 + 8.60D-04 7.70D-05 + d= 0,ls=0.0,diis 4 -54.5762348687 -6.36D-05 1.52D-05 4.50D-08 8.7 + 7.19D-05 1.38D-06 + d= 0,ls=0.0,diis 5 -54.5762351859 -3.17D-07 2.12D-06 7.41D-10 8.8 + 1.30D-06 5.37D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -54.603243681884 - One electron energy = -73.962543856956 - Coulomb energy = 26.149311589988 - Exchange-Corr. energy = -6.790011414917 + Total DFT energy = -54.576235185899 + One electron energy = -73.945482381905 + Coulomb energy = 26.128682718937 + Exchange-Corr. energy = -6.759435522930 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 6.999999448927 - - Total iterative time = 0.8s + Numeric. integr. density = 6.999999435571 + Total iterative time = 0.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.413909D+01 - MO Center= 9.4D-18, -4.8D-18, -8.5D-18, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.441646D+01 + MO Center= 5.6D-18, 4.9D-18, 4.8D-18, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.998282 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.223710D-01 - MO Center= 2.6D-16, 1.9D-16, 2.6D-16, r^2= 5.7D-01 + 1 0.999672 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.116377D-01 + MO Center= 3.9D-17, 1.8D-16, 1.9D-16, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.606677 1 N s 3 0.460510 1 N s - 1 -0.253163 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.068177D-01 - MO Center= -3.5D-16, -3.7D-16, -1.8D-16, r^2= 7.2D-01 + 2 0.605615 1 N s 3 0.471457 1 N s + 1 -0.253007 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.534388D-01 + MO Center= 9.3D-17, 2.2D-17, 1.0D-17, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.513928 1 N py 4 0.491165 1 N px - 6 0.347463 1 N pz 8 0.216935 1 N py - 7 0.207327 1 N px - - Vector 4 Occ=1.000000D+00 E=-3.068177D-01 - MO Center= 3.7D-17, 6.2D-17, 8.0D-18, r^2= 7.2D-01 + 4 0.702567 1 N px 6 -0.357420 1 N pz + 7 0.301150 1 N px 9 -0.153205 1 N pz + + Vector 4 Occ=1.000000D+00 E=-3.534388D-01 + MO Center= -1.1D-16, 3.5D-17, 8.9D-17, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.601655 1 N px 6 -0.426574 1 N pz - 5 -0.286603 1 N py 7 0.253966 1 N px - 9 -0.180062 1 N pz - - Vector 5 Occ=1.000000D+00 E=-3.068177D-01 - MO Center= 5.0D-17, 5.3D-17, 7.8D-17, r^2= 7.2D-01 + 5 0.589938 1 N py 6 -0.463290 1 N pz + 8 0.252872 1 N py 4 -0.242381 1 N px + 9 -0.198586 1 N pz + + Vector 5 Occ=1.000000D+00 E=-3.534388D-01 + MO Center= -1.8D-16, -2.8D-16, -2.7D-16, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.568683 1 N pz 5 0.528992 1 N py - 9 -0.240048 1 N pz 8 0.223294 1 N py - 4 -0.151207 1 N px - - Vector 6 Occ=0.000000D+00 E= 3.562907D-01 - MO Center= 1.3D-16, 3.3D-16, -5.4D-17, r^2= 2.2D+00 + 6 0.528229 1 N pz 5 0.522802 1 N py + 4 0.262801 1 N px 9 0.226421 1 N pz + 8 0.224095 1 N py + + Vector 6 Occ=0.000000D+00 E= 4.336504D-01 + MO Center= -1.8D-17, -3.9D-17, 5.0D-18, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.031744 1 N py 5 -0.783462 1 N py - 7 0.341088 1 N px 4 -0.259007 1 N px - 9 -0.185702 1 N pz - - Vector 7 Occ=0.000000D+00 E= 3.562907D-01 - MO Center= -8.0D-17, -1.5D-17, -2.5D-16, r^2= 2.2D+00 + 7 0.974457 1 N px 4 -0.743230 1 N px + 8 0.409829 1 N py 5 -0.312582 1 N py + 9 -0.308507 1 N pz 6 0.235302 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.336504D-01 + MO Center= 8.1D-16, 7.8D-16, 3.6D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.041971 1 N pz 6 -0.791228 1 N pz - 7 0.352985 1 N px 4 -0.268042 1 N px - - Vector 8 Occ=0.000000D+00 E= 3.562907D-01 - MO Center= 1.0D-15, -3.4D-16, -3.0D-16, r^2= 2.2D+00 + 9 1.051176 1 N pz 6 -0.801744 1 N pz + 7 0.237524 1 N px 8 0.226529 1 N py + 4 -0.181162 1 N px 5 -0.172777 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.336504D-01 + MO Center= -2.0D-16, 4.3D-16, -6.9D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.987108 1 N px 4 -0.749567 1 N px - 8 -0.381846 1 N py 9 -0.308436 1 N pz - 5 0.289958 1 N py 6 0.234213 1 N pz - - Vector 9 Occ=0.000000D+00 E= 4.990007D-01 - MO Center= -6.5D-16, 3.6D-17, 6.7D-16, r^2= 1.8D+00 + 8 0.996708 1 N py 5 -0.760201 1 N py + 7 -0.454664 1 N px 4 0.346778 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.262022D-01 + MO Center= -5.8D-16, -1.2D-15, -3.4D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.994275 1 N s 2 -1.273601 1 N s - 10 -0.315243 1 N dxx 13 -0.315243 1 N dyy - 15 -0.315243 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.367030D+00 - MO Center= -1.2D-16, -1.1D-16, 1.4D-17, r^2= 7.0D-01 + 3 1.983842 1 N s 2 -1.282057 1 N s + 10 -0.308463 1 N dxx 13 -0.308463 1 N dyy + 15 -0.308463 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.426810D+00 + MO Center= 3.8D-17, 7.0D-17, -8.2D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.467135 1 N dxy 12 -0.851740 1 N dxz - 14 0.335890 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.367030D+00 - MO Center= 9.1D-17, 2.0D-18, -2.0D-17, r^2= 7.0D-01 + 13 0.942769 1 N dyy 10 -0.532888 1 N dxx + 11 -0.413343 1 N dxy 15 -0.409881 1 N dzz + 14 -0.304751 1 N dyz 12 0.233886 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.426810D+00 + MO Center= 1.4D-16, -8.7D-18, 6.6D-18, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.505500 1 N dxz 11 0.847407 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.367030D+00 - MO Center= -3.1D-17, -1.1D-16, 1.8D-16, r^2= 7.0D-01 + 12 1.009796 1 N dxz 14 -0.723258 1 N dyz + 15 0.671040 1 N dzz 10 -0.421615 1 N dxx + 11 -0.276903 1 N dxy 13 -0.249426 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.426810D+00 + MO Center= -1.5D-16, 1.1D-16, 6.9D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.663287 1 N dyz 11 -0.342052 1 N dxy - 13 -0.189950 1 N dyy - - Vector 13 Occ=0.000000D+00 E= 1.367030D+00 - MO Center= -8.1D-17, 3.8D-18, -3.1D-17, r^2= 7.0D-01 + 11 1.424068 1 N dxy 14 -0.948705 1 N dyz + 12 -0.164624 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.426810D+00 + MO Center= -3.8D-17, -1.3D-17, -9.6D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.961284 1 N dzz 10 -0.712978 1 N dxx - 13 -0.248306 1 N dyy - - Vector 14 Occ=0.000000D+00 E= 1.367030D+00 - MO Center= 4.9D-18, 1.8D-16, 9.5D-17, r^2= 7.0D-01 + 12 1.342158 1 N dxz 10 0.523528 1 N dxx + 15 -0.518707 1 N dzz 11 0.267400 1 N dxy + 14 0.201956 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.426810D+00 + MO Center= 3.3D-17, -2.0D-16, -1.9D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.949429 1 N dyy 10 -0.689607 1 N dxx - 14 0.329591 1 N dyz 15 -0.259821 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.691109D+00 - MO Center= 2.0D-17, 2.1D-17, 2.7D-17, r^2= 9.3D-01 + 14 1.201331 1 N dyz 11 0.808085 1 N dxy + 10 -0.512074 1 N dxx 15 0.326787 1 N dzz + 12 0.311641 1 N dxz 13 0.185287 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.758547D+00 + MO Center= -2.2D-17, 1.9D-17, 4.6D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.650837 1 N s 10 -1.266836 1 N dxx - 13 -1.266836 1 N dyy 15 -1.266836 1 N dzz - 2 1.203870 1 N s 1 -0.437113 1 N s - - + 3 1.660281 1 N s 10 -1.268526 1 N dxx + 13 -1.268526 1 N dyy 15 -1.268526 1 N dzz + 2 1.195420 1 N s 1 -0.433775 1 N s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.406479D+01 - MO Center= -1.0D-18, -5.9D-18, 4.6D-19, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.436531D+01 + MO Center= 6.0D-18, 2.2D-17, 2.6D-18, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.001809 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.440184D-01 - MO Center= 3.3D-16, 2.2D-16, 1.9D-16, r^2= 6.6D-01 + 1 1.001419 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.070505D-01 + MO Center= -3.9D-17, -1.6D-16, -2.9D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.609434 1 N s 2 0.509919 1 N s - 1 -0.245326 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.311990D-01 - MO Center= 5.8D-18, -2.4D-17, 6.3D-17, r^2= 1.1D+00 + 3 0.589204 1 N s 2 0.515000 1 N s + 1 -0.244367 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.045016D-01 + MO Center= -1.0D-16, 1.5D-17, 1.6D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.539824 1 N py 8 0.453458 1 N py - 4 -0.289727 1 N px 7 -0.243374 1 N px - - Vector 4 Occ=0.000000D+00 E=-1.311990D-01 - MO Center= -2.9D-16, -1.4D-16, 2.9D-16, r^2= 1.1D+00 + 4 0.550301 1 N px 7 0.446698 1 N px + 5 -0.309681 1 N py 8 -0.251378 1 N py + + Vector 4 Occ=0.000000D+00 E=-1.045016D-01 + MO Center= 5.0D-17, 1.5D-16, 8.2D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.464743 1 N px 6 -0.393939 1 N pz - 7 0.390389 1 N px 9 -0.330913 1 N pz - 5 0.150360 1 N py - - Vector 5 Occ=0.000000D+00 E=-1.311990D-01 - MO Center= -2.3D-16, -2.6D-16, -4.4D-16, r^2= 1.1D+00 + 5 0.503719 1 N py 8 0.408886 1 N py + 6 0.310063 1 N pz 9 0.251689 1 N pz + 4 0.236340 1 N px 7 0.191846 1 N px + + Vector 5 Occ=0.000000D+00 E=-1.045016D-01 + MO Center= 2.8D-17, 4.7D-17, -3.2D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.469216 1 N pz 9 0.394147 1 N pz - 4 0.306357 1 N px 5 0.282425 1 N py - 7 0.257343 1 N px 8 0.237240 1 N py - - Vector 6 Occ=0.000000D+00 E= 4.557766D-01 - MO Center= 1.6D-13, 7.6D-14, 1.2D-13, r^2= 1.8D+00 + 6 0.550085 1 N pz 9 0.446523 1 N pz + 5 -0.236841 1 N py 4 -0.216890 1 N px + 8 -0.192252 1 N py 7 -0.176057 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.191370D-01 + MO Center= 8.1D-16, -1.1D-16, -1.6D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.067611 1 N s 2 -1.225694 1 N s - 10 -0.405304 1 N dxx 13 -0.405304 1 N dyy - 15 -0.405304 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 4.585162D-01 - MO Center= -3.5D-14, -9.3D-14, 2.1D-14, r^2= 1.8D+00 + 9 -0.916376 1 N pz 6 0.854438 1 N pz + 7 0.464677 1 N px 4 -0.433269 1 N px + + Vector 7 Occ=0.000000D+00 E= 5.191370D-01 + MO Center= 1.4D-15, -3.3D-16, 7.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.938532 1 N py 5 0.885158 1 N py - 7 -0.351788 1 N px 4 0.331782 1 N px - 9 0.210765 1 N pz 6 -0.198778 1 N pz - - Vector 8 Occ=0.000000D+00 E= 4.585162D-01 - MO Center= -1.3D-13, 1.8D-14, -1.4D-13, r^2= 1.8D+00 + 7 -0.892680 1 N px 4 0.832343 1 N px + 9 -0.466993 1 N pz 6 0.435428 1 N pz + 8 0.211138 1 N py 5 -0.196867 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.191370D-01 + MO Center= 3.5D-16, 1.6D-15, 6.4D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.741543 1 N pz 6 -0.699372 1 N pz - 7 0.699962 1 N px 4 -0.660155 1 N px - - Vector 9 Occ=0.000000D+00 E= 4.585162D-01 - MO Center= 2.7D-15, -1.6D-15, -2.7D-15, r^2= 1.8D+00 + 8 -1.005530 1 N py 5 0.937566 1 N py + 7 -0.216186 1 N px 4 0.201574 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.700697D-01 + MO Center= -2.6D-15, -1.2D-15, 9.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.674322 1 N pz 7 -0.659785 1 N px - 6 -0.635973 1 N pz 4 0.622263 1 N px - 8 0.398738 1 N py 5 -0.376061 1 N py - - Vector 10 Occ=0.000000D+00 E= 1.537568D+00 - MO Center= -3.5D-16, -3.3D-17, -7.6D-17, r^2= 7.0D-01 + 3 1.994975 1 N s 2 -1.284500 1 N s + 10 -0.343503 1 N dxx 13 -0.343503 1 N dyy + 15 -0.343503 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.571286D+00 + MO Center= 6.1D-17, -1.6D-17, -1.6D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.354810 1 N dxy 12 1.051531 1 N dxz - 14 0.150723 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.537568D+00 - MO Center= -2.8D-17, -3.7D-17, 1.7D-16, r^2= 7.0D-01 + 10 0.951559 1 N dxx 15 -0.657058 1 N dzz + 14 -0.362588 1 N dyz 13 -0.294501 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.571286D+00 + MO Center= -2.2D-17, 6.3D-18, -2.5D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.678780 1 N dyz 13 0.232231 1 N dyy - 10 -0.150161 1 N dxx - - Vector 12 Occ=0.000000D+00 E= 1.537568D+00 - MO Center= -8.7D-17, 5.9D-17, 4.7D-17, r^2= 7.0D-01 + 14 0.913120 1 N dyz 11 0.886916 1 N dxy + 13 -0.588676 1 N dyy 12 0.572338 1 N dxz + 15 0.350018 1 N dzz 10 0.238659 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.571286D+00 + MO Center= -9.3D-18, -1.1D-16, 2.8D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.284704 1 N dxz 11 -0.993190 1 N dxy - 10 -0.333835 1 N dxx 13 0.230316 1 N dyy - - Vector 13 Occ=0.000000D+00 E= 1.537568D+00 - MO Center= -3.8D-16, 7.9D-17, -1.9D-16, r^2= 7.0D-01 + 14 1.000283 1 N dyz 13 0.703339 1 N dyy + 15 -0.655308 1 N dzz 11 0.356042 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.571286D+00 + MO Center= -1.7D-17, 1.4D-17, -4.3D-19, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.929954 1 N dxx 15 -0.511650 1 N dzz - 12 0.487869 1 N dxz 13 -0.418304 1 N dyy - 11 -0.321476 1 N dxy 14 0.235544 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.537568D+00 - MO Center= -7.6D-18, -8.1D-17, -1.0D-16, r^2= 7.0D-01 + 11 1.280124 1 N dxy 14 -0.996506 1 N dyz + 12 0.390661 1 N dxz 13 0.260967 1 N dyy + 10 -0.183705 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.571286D+00 + MO Center= 8.8D-18, 5.5D-18, -1.6D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.844234 1 N dyy 15 -0.842162 1 N dzz - 14 -0.301339 1 N dyz 11 0.255426 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 2.854936D+00 - MO Center= 3.8D-17, 3.5D-17, -2.1D-18, r^2= 8.4D-01 + 12 1.576132 1 N dxz 11 -0.665583 1 N dxy + 14 -0.202856 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.889673D+00 + MO Center= -2.1D-17, -2.2D-17, -6.9D-18, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.505972 1 N s 2 1.295036 1 N s - 10 -1.240906 1 N dxx 13 -1.240906 1 N dyy - 15 -1.240906 1 N dzz 1 -0.434680 1 N s - + 3 1.608511 1 N s 10 -1.259476 1 N dxx + 13 -1.259476 1 N dyy 15 -1.259476 1 N dzz + 2 1.234629 1 N s 1 -0.434428 1 N s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 7 8 9 6 12 - overlap 1.000 0.997 0.909 0.801 0.805 0.982 0.882 0.881 0.995 0.880 + beta 1 2 3 3 4 6 6 8 9 11 + overlap 1.000 0.998 0.696 0.697 0.961 0.618 0.754 0.782 0.998 0.721 alpha 11 12 13 14 15 - beta 10 11 13 14 15 - overlap 0.912 0.895 0.713 0.645 0.997 + beta 12 13 14 10 15 + overlap 0.623 0.932 0.681 0.644 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7557 (Exact = 3.7500) - - - Task times cpu: 0.9s wall: 0.9s + = 3.7542 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.32E-4 2.34E-4 2.37E-4 4.74E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.70E-2 7.90E-2 8.10E-2 8.28E-2 8.28E-2 8.28E-2 1.66E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 8.00E-3 9.00E-3 1.00E-2 9.55E-3 9.83E-3 1.03E-2 2.05E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.20E-2 1.32E-2 1.50E-2 1.22E-2 1.24E-2 1.29E-2 2.58E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 5.00E-3 6.75E-3 8.00E-3 5.96E-3 6.18E-3 6.48E-3 1.30E-4 0.0 0.0 0.0 +dft:excf 30 42 50 3.00E-2 3.37E-2 3.80E-2 3.30E-2 3.39E-2 3.53E-2 7.06E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.20E-4 5.21E-4 5.24E-4 4.76E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.81E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 9.06E-4 9.06E-4 9.07E-4 9.07E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 3.19E-3 3.19E-3 3.19E-3 6.38E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.80E-2 8.00E-2 8.20E-2 8.34E-2 8.34E-2 8.34E-2 1.67E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 1.90E-3 1.96E-3 1.98E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 3.00E-3 5.00E-3 5.04E-3 5.06E-3 5.07E-3 5.07E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F T 0.000000 0.000000 + 6 F F T T F 0.000000 1.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 T T F F F 1.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -47260,12 +38915,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Becke 1997-1 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -47277,7 +38934,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -47292,7 +38949,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -47301,18 +38958,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.40150000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -54.29651041 - + Non-variational initial energy ------------------------------ @@ -47321,294 +38972,416 @@ set dft:direct F 2-e energy = 19.991720 HOMO = -0.205286 LUMO = -0.205286 + + Time after variat. SCF: 8.8 + Time prior to 1st pass: 8.8 - Time after variat. SCF: 94.9 - Time prior to 1st pass: 94.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 + Heap Space remaining (MW): 13.07 13069819 Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5307173686 -5.45D+01 2.63D-02 9.49D-02 95.1 - 3.90D-03 7.88D-03 - d= 0,ls=0.0,diis 2 -54.5640004357 -3.33D-02 5.98D-03 1.27D-02 95.2 - 5.62D-03 1.38D-02 - d= 0,ls=0.0,diis 3 -54.5701120506 -6.11D-03 5.48D-04 3.22D-05 95.4 - 1.49D-03 1.53D-04 - d= 0,ls=0.0,diis 4 -54.5702039977 -9.19D-05 6.74D-05 1.19D-06 95.5 - 1.16D-04 1.02D-06 - d= 0,ls=0.0,diis 5 -54.5702046737 -6.76D-07 4.46D-06 8.12D-09 95.6 - 3.96D-06 5.97D-09 + d= 0,ls=0.0,diis 1 -54.5293071696 -5.45D+01 3.17D-02 1.19D-01 8.8 + 3.40D-03 6.17D-03 + d= 0,ls=0.0,diis 2 -54.5656522085 -3.63D-02 9.30D-03 2.54D-02 8.8 + 7.04D-03 1.99D-02 + d= 0,ls=0.0,diis 3 -54.5771329374 -1.15D-02 7.07D-04 6.08D-05 8.8 + 8.53D-04 6.39D-05 + d= 0,ls=0.0,diis 4 -54.5771945576 -6.16D-05 1.57D-05 3.50D-08 8.9 + 5.70D-05 9.62D-07 + d= 0,ls=0.0,diis 5 -54.5771947681 -2.11D-07 2.29D-06 9.04D-10 8.9 + 1.45D-06 9.02D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -54.570204673720 - One electron energy = -73.886365032486 - Coulomb energy = 26.059360016771 - Exchange-Corr. energy = -6.743199658004 + Total DFT energy = -54.577194768094 + One electron energy = -73.943926756289 + Coulomb energy = 26.127131059031 + Exchange-Corr. energy = -6.760399070836 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 6.999999389222 - - Total iterative time = 0.7s + Numeric. integr. density = 6.999999435729 + Total iterative time = 0.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.476174D+01 - MO Center= 1.2D-17, -2.2D-18, 2.3D-17, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.444379D+01 + MO Center= 1.1D-17, -3.7D-18, 1.4D-17, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.001161 1 N s - - Vector 2 Occ=1.000000D+00 E=-9.149220D-01 - MO Center= -6.8D-16, -4.8D-16, -7.3D-16, r^2= 5.7D-01 + 1 0.999768 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.176566D-01 + MO Center= 1.1D-16, 2.5D-16, 8.9D-17, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.606209 1 N s 3 0.466132 1 N s - 1 -0.251048 1 N s - - Vector 3 Occ=1.000000D+00 E=-4.129516D-01 - MO Center= -1.7D-16, 5.3D-16, 2.1D-16, r^2= 7.5D-01 + 2 0.606062 1 N s 3 0.470866 1 N s + 1 -0.252938 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.565684D-01 + MO Center= -4.5D-18, 3.4D-17, -4.4D-17, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.658334 1 N py 6 0.411770 1 N pz - 8 0.297139 1 N py 9 0.185853 1 N pz - - Vector 4 Occ=1.000000D+00 E=-4.129516D-01 - MO Center= 1.0D-16, 7.0D-17, -2.6D-16, r^2= 7.5D-01 + 5 0.598753 1 N py 4 -0.507951 1 N px + 8 0.256631 1 N py 7 -0.217713 1 N px + + Vector 4 Occ=1.000000D+00 E=-3.565684D-01 + MO Center= -1.5D-16, -2.9D-16, -1.6D-16, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.561153 1 N px 6 -0.436970 1 N pz - 5 0.315560 1 N py 7 0.253277 1 N px - 9 -0.197227 1 N pz - - Vector 5 Occ=1.000000D+00 E=-4.129516D-01 - MO Center= 4.3D-16, -1.1D-16, 3.6D-16, r^2= 7.5D-01 + 4 0.477449 1 N px 5 0.455540 1 N py + 6 0.431233 1 N pz 7 0.204639 1 N px + 8 0.195249 1 N py 9 0.184831 1 N pz + + Vector 5 Occ=1.000000D+00 E=-3.565684D-01 + MO Center= 4.2D-17, 1.9D-17, 8.0D-17, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.536717 1 N px 6 0.494890 1 N pz - 5 -0.269134 1 N py 7 0.242247 1 N px - 9 0.223369 1 N pz - - Vector 6 Occ=0.000000D+00 E= 4.713906D-01 - MO Center= -3.0D-16, -1.0D-15, 8.0D-17, r^2= 2.1D+00 + 6 0.656169 1 N pz 4 -0.368054 1 N px + 9 0.281240 1 N pz 5 -0.235402 1 N py + 7 -0.157751 1 N px + + Vector 6 Occ=0.000000D+00 E= 4.378156D-01 + MO Center= -2.3D-16, 5.5D-17, 1.1D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.046561 1 N py 5 -0.810290 1 N py - 7 0.295579 1 N px 4 -0.228849 1 N px - - Vector 7 Occ=0.000000D+00 E= 4.713906D-01 - MO Center= 6.7D-16, -2.8D-16, -7.7D-16, r^2= 2.1D+00 + 7 1.026487 1 N px 4 -0.782897 1 N px + 9 -0.310797 1 N pz 8 -0.249892 1 N py + 6 0.237043 1 N pz 5 0.190592 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.378156D-01 + MO Center= 9.0D-17, 4.7D-17, 2.0D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.806432 1 N pz 7 -0.679183 1 N px - 6 -0.624372 1 N pz 4 0.525851 1 N px - 8 0.303189 1 N py 5 -0.234741 1 N py - - Vector 8 Occ=0.000000D+00 E= 4.713906D-01 - MO Center= -1.1D-15, 2.1D-16, -9.9D-16, r^2= 2.1D+00 + 9 0.979408 1 N pz 6 -0.746990 1 N pz + 7 0.377609 1 N px 8 0.332997 1 N py + 4 -0.288000 1 N px 5 -0.253976 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.378156D-01 + MO Center= 3.9D-17, 6.3D-16, -2.3D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.809252 1 N px 9 0.729605 1 N pz - 4 -0.626556 1 N px 6 -0.564890 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.538632D-01 - MO Center= 7.4D-16, 9.7D-16, 1.6D-15, r^2= 1.8D+00 + 8 1.019501 1 N py 5 -0.777569 1 N py + 9 -0.396082 1 N pz 6 0.302090 1 N pz + + Vector 9 Occ=0.000000D+00 E= 5.302586D-01 + MO Center= 2.3D-17, -9.3D-16, -6.4D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.992182 1 N s 2 -1.275591 1 N s - 10 -0.314250 1 N dxx 13 -0.314250 1 N dyy - 15 -0.314250 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.480345D+00 - MO Center= -2.2D-16, -3.8D-17, 3.7D-17, r^2= 7.0D-01 + 3 1.984987 1 N s 2 -1.281147 1 N s + 10 -0.309220 1 N dxx 13 -0.309220 1 N dyy + 15 -0.309220 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.432856D+00 + MO Center= 1.1D-16, -8.0D-17, -2.4D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.612611 1 N dxy 12 -0.579893 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.480345D+00 - MO Center= 1.5D-17, 2.1D-16, 2.1D-17, r^2= 7.0D-01 + 14 1.571991 1 N dyz 11 -0.614469 1 N dxy + 13 0.212447 1 N dyy 15 -0.164484 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.432856D+00 + MO Center= -1.3D-16, -3.0D-16, -2.7D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.718978 1 N dyz - - Vector 12 Occ=0.000000D+00 E= 1.480345D+00 - MO Center= 8.3D-17, -1.6D-17, -4.9D-17, r^2= 7.0D-01 + 11 1.303815 1 N dxy 14 0.707660 1 N dyz + 13 -0.511100 1 N dyy 10 0.299279 1 N dxx + 15 0.211822 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.432856D+00 + MO Center= 1.3D-16, -7.1D-17, 1.4D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.612447 1 N dxz 11 0.530779 1 N dxy - 15 -0.158029 1 N dzz 10 0.155682 1 N dxx - - Vector 13 Occ=0.000000D+00 E= 1.480345D+00 - MO Center= 4.6D-17, 3.2D-17, 8.9D-17, r^2= 7.0D-01 + 12 -0.832582 1 N dxz 11 0.814291 1 N dxy + 13 0.739232 1 N dyy 15 -0.402064 1 N dzz + 10 -0.337168 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.432856D+00 + MO Center= -1.1D-16, -3.3D-17, -2.4D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.977127 1 N dzz 13 -0.493941 1 N dyy - 10 -0.483185 1 N dxx 11 0.320370 1 N dxy - 12 0.181333 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.480345D+00 - MO Center= 1.4D-16, 1.7D-16, 5.4D-18, r^2= 7.0D-01 + 12 1.473131 1 N dxz 11 0.506672 1 N dxy + 13 0.378194 1 N dyy 10 -0.369745 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.432856D+00 + MO Center= -2.1D-16, -1.1D-17, -1.2D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.864832 1 N dyy 10 0.852528 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 2.856164D+00 - MO Center= -5.4D-17, -9.7D-17, -6.0D-17, r^2= 9.4D-01 + 15 -0.875414 1 N dzz 10 0.811010 1 N dxx + 12 0.355577 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.766302D+00 + MO Center= -1.7D-17, 2.1D-17, -1.9D-18, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.651762 1 N s 10 -1.267081 1 N dxx - 13 -1.267081 1 N dyy 15 -1.267081 1 N dzz - 2 1.202020 1 N s 1 -0.431816 1 N s - - + 3 1.659078 1 N s 10 -1.268341 1 N dxx + 13 -1.268341 1 N dyy 15 -1.268341 1 N dzz + 2 1.196171 1 N s 1 -0.433636 1 N s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.468399D+01 - MO Center= -1.9D-18, -6.9D-18, -9.0D-18, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.439329D+01 + MO Center= 5.8D-18, -5.3D-18, 2.4D-18, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.001672 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.733899D-01 - MO Center= 2.2D-16, 2.6D-16, 3.2D-16, r^2= 6.4D-01 + 1 1.001399 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.115785D-01 + MO Center= 3.1D-17, 6.9D-18, 1.6D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.577622 1 N s 2 0.536385 1 N s - 1 -0.247031 1 N s - - Vector 3 Occ=0.000000D+00 E=-6.870097D-02 - MO Center= -1.8D-16, -3.6D-16, 2.7D-18, r^2= 1.1D+00 + 3 0.594549 1 N s 2 0.513792 1 N s + 1 -0.244702 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.024851D-01 + MO Center= 3.5D-17, -2.3D-18, 1.0D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.590881 1 N py 8 0.502886 1 N py - 4 0.176564 1 N px 7 0.150270 1 N px - - Vector 4 Occ=0.000000D+00 E=-6.870097D-02 - MO Center= -3.6D-16, 1.4D-17, -8.1D-17, r^2= 1.1D+00 + 6 -0.376872 1 N pz 5 -0.372925 1 N py + 4 0.349185 1 N px 9 -0.308286 1 N pz + 8 -0.305057 1 N py 7 0.285638 1 N px + + Vector 4 Occ=0.000000D+00 E=-1.024851D-01 + MO Center= 5.7D-17, -3.2D-17, -6.7D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.587791 1 N px 7 0.500257 1 N px - 5 -0.152834 1 N py - - Vector 5 Occ=0.000000D+00 E=-6.870097D-02 - MO Center= 3.3D-17, -1.6D-16, -3.7D-16, r^2= 1.1D+00 + 6 0.506844 1 N pz 9 0.414605 1 N pz + 5 -0.327393 1 N py 8 -0.267812 1 N py + 4 0.197381 1 N px 7 0.161460 1 N px + + Vector 5 Occ=0.000000D+00 E=-1.024851D-01 + MO Center= 4.2D-17, 5.6D-17, 2.7D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.599953 1 N pz 9 0.510607 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.618591D-01 - MO Center= -2.6D-16, -2.2D-15, -1.0D-17, r^2= 1.8D+00 + 4 0.492084 1 N px 7 0.402531 1 N px + 5 0.395951 1 N py 8 0.323892 1 N py + + Vector 6 Occ=0.000000D+00 E= 5.215404D-01 + MO Center= -6.6D-16, 4.2D-15, 1.8D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.014987 1 N py 5 0.961465 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.618591D-01 - MO Center= 1.0D-15, -1.3D-16, -2.4D-16, r^2= 1.8D+00 + 8 -0.937162 1 N py 5 0.876067 1 N py + 9 -0.397187 1 N pz 6 0.371293 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.215404D-01 + MO Center= 2.3D-15, -1.8D-15, 5.1D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.986980 1 N px 4 0.934935 1 N px - 9 0.238912 1 N pz 6 -0.226314 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.618591D-01 - MO Center= -1.8D-16, 2.8D-17, -7.8D-16, r^2= 1.8D+00 + 9 -0.890881 1 N pz 6 0.832802 1 N pz + 7 -0.405636 1 N px 4 0.379191 1 N px + 8 0.314611 1 N py 5 -0.294101 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.215404D-01 + MO Center= 2.1D-15, 6.5D-16, -7.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.993909 1 N pz 6 0.941498 1 N pz - 7 -0.236815 1 N px 4 0.224328 1 N px - - Vector 9 Occ=0.000000D+00 E= 6.122815D-01 - MO Center= -5.0D-16, 2.3D-15, 1.1D-15, r^2= 1.7D+00 + 7 -0.933536 1 N px 4 0.872677 1 N px + 9 0.325213 1 N pz 6 -0.304011 1 N pz + 8 -0.282729 1 N py 5 0.264298 1 N py + + Vector 9 Occ=0.000000D+00 E= 5.682174D-01 + MO Center= -3.8D-15, -3.1D-15, -6.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.974483 1 N s 2 -1.299000 1 N s - 10 -0.322761 1 N dxx 13 -0.322761 1 N dyy - 15 -0.322761 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.634673D+00 - MO Center= -2.0D-16, -1.1D-16, 8.5D-17, r^2= 7.0D-01 + 3 1.993081 1 N s 2 -1.286067 1 N s + 10 -0.342879 1 N dxx 13 -0.342879 1 N dyy + 15 -0.342879 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.577190D+00 + MO Center= -1.3D-16, 1.8D-16, 7.0D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.270253 1 N dxz 11 1.173902 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.634673D+00 - MO Center= -4.5D-17, 1.1D-16, 1.1D-16, r^2= 7.0D-01 + 11 0.942863 1 N dxy 10 0.835480 1 N dxx + 13 -0.419715 1 N dyy 15 -0.415765 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.577190D+00 + MO Center= 3.2D-18, 6.0D-17, 1.3D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.263368 1 N dxy 12 1.165680 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.634673D+00 - MO Center= -1.6D-17, -1.7D-17, 1.6D-17, r^2= 7.0D-01 + 13 0.878208 1 N dyy 15 -0.824315 1 N dzz + 12 0.262729 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.577190D+00 + MO Center= -3.7D-17, 2.2D-16, -4.7D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.719133 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.634673D+00 - MO Center= -1.3D-16, 7.7D-18, -7.5D-17, r^2= 7.0D-01 + 11 1.340245 1 N dxy 10 -0.518443 1 N dxx + 14 -0.483038 1 N dyz 12 0.370097 1 N dxz + 15 0.341528 1 N dzz 13 0.176915 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.577190D+00 + MO Center= 1.2D-16, -1.3D-16, -1.2D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.908600 1 N dzz 10 -0.791092 1 N dxx - 14 -0.175134 1 N dyz 11 0.160264 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.634673D+00 - MO Center= -1.3D-16, -1.4D-16, 5.9D-17, r^2= 7.0D-01 + 12 1.175437 1 N dxz 14 -1.112441 1 N dyz + 11 -0.549729 1 N dxy 10 0.157970 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.577190D+00 + MO Center= -6.9D-17, -7.1D-17, 2.8D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.992137 1 N dyy 10 -0.601902 1 N dxx - 15 -0.390236 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.948533D+00 - MO Center= -1.6D-17, 4.5D-18, -2.2D-17, r^2= 9.3D-01 + 14 1.231826 1 N dyz 12 1.181551 1 N dxz + 15 0.169312 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.891549D+00 + MO Center= -8.6D-18, -2.1D-17, 8.6D-18, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.637730 1 N s 10 -1.264920 1 N dxx - 13 -1.264920 1 N dyy 15 -1.264920 1 N dzz - 2 1.210105 1 N s 1 -0.431846 1 N s - + 3 1.608893 1 N s 10 -1.259634 1 N dxx + 13 -1.259634 1 N dyy 15 -1.259634 1 N dzz + 2 1.233500 1 N s 1 -0.434212 1 N s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 3 4 6 7 8 9 10 - overlap 1.000 0.998 0.693 0.664 0.868 0.965 0.790 0.809 0.998 0.876 + beta 1 2 3 5 4 8 7 6 9 14 + overlap 1.000 0.998 0.737 0.872 0.664 0.861 0.802 0.678 0.997 0.597 alpha 11 12 13 14 15 - beta 12 11 13 14 15 - overlap 0.986 0.874 0.909 0.919 1.000 + beta 10 11 14 10 15 + overlap 0.663 0.623 0.621 0.707 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7531 (Exact = 3.7500) - - - Task times cpu: 0.7s wall: 0.7s + = 3.7545 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 7.50E-4 1.00E-3 2.26E-4 2.29E-4 2.32E-4 4.64E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.80E-2 7.92E-2 8.00E-2 8.25E-2 8.25E-2 8.25E-2 1.65E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 6.00E-3 7.50E-3 1.00E-2 9.57E-3 9.83E-3 1.03E-2 2.05E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.10E-2 1.20E-2 1.30E-2 1.22E-2 1.25E-2 1.29E-2 2.59E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 5.00E-3 7.00E-3 8.00E-3 5.93E-3 6.18E-3 6.43E-3 1.29E-4 0.0 0.0 0.0 +dft:excf 30 42 50 3.20E-2 3.47E-2 3.80E-2 3.30E-2 3.39E-2 3.52E-2 7.04E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 7.50E-4 1.00E-3 5.23E-4 5.27E-4 5.32E-4 4.84E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.84E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 9.62E-4 9.63E-4 9.66E-4 9.66E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 3.24E-3 3.24E-3 3.25E-3 6.49E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 8.00E-2 8.10E-2 8.20E-2 8.31E-2 8.31E-2 8.31E-2 1.66E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 1.94E-3 2.00E-3 2.03E-3 2.67E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 3.50E-3 5.00E-3 4.96E-3 4.97E-3 4.98E-3 4.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F T 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F T T F 0.000000 1.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 T T F F F 1.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -47626,12 +39399,14 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-2 Exchange Functional 1.000 + Becke 1997-2 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -47643,7 +39418,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -47658,7 +39433,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -47667,17 +39442,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SSB-D (M Swart, M Sola, FM Bickelhaupt, J.Chem.Phys. 131, 094103 (2009) doi:10.1063/1.3213193) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -54.29651041 - + Non-variational initial energy ------------------------------ @@ -47686,299 +39456,908 @@ set dft:direct F 2-e energy = 19.991720 HOMO = -0.205286 LUMO = -0.205286 + + Time after variat. SCF: 8.9 + Time prior to 1st pass: 8.9 - Time after variat. SCF: 95.7 - Time prior to 1st pass: 95.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12995196 + Heap Space remaining (MW): 13.07 13069819 Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.9776505547 -5.50D+01 3.54D-02 1.13D-01 95.8 - 3.97D-03 6.63D-03 - d= 0,ls=0.0,diis 2 -55.0021158064 -2.45D-02 1.33D-02 4.54D-02 95.9 - 7.30D-03 2.43D-02 - d= 0,ls=0.0,diis 3 -55.0224920008 -2.04D-02 2.45D-04 7.03D-06 96.1 - 8.08D-04 1.03D-04 - d= 0,ls=0.0,diis 4 -55.0225270240 -3.50D-05 1.17D-05 2.76D-08 96.2 - 3.16D-05 3.34D-07 - d= 0,ls=0.0,diis 5 -55.0225270899 -6.58D-08 2.94D-06 2.07D-09 96.3 - 6.53D-07 6.20D-10 + d= 0,ls=0.0,diis 1 -54.5219226735 -5.45D+01 3.22D-02 1.24D-01 8.9 + 3.20D-03 3.85D-03 + d= 0,ls=0.0,diis 2 -54.5624202499 -4.05D-02 8.78D-03 2.36D-02 8.9 + 7.09D-03 2.03D-02 + d= 0,ls=0.0,diis 3 -54.5731898626 -1.08D-02 7.29D-04 5.69D-05 9.0 + 9.50D-04 1.05D-04 + d= 0,ls=0.0,diis 4 -54.5732626136 -7.28D-05 1.85D-05 3.53D-08 9.0 + 5.32D-05 9.89D-07 + d= 0,ls=0.0,diis 5 -54.5732628092 -1.96D-07 2.66D-06 1.20D-09 9.0 + 8.08D-07 5.43D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -55.022527089862 - One electron energy = -73.967275362864 - Coulomb energy = 26.160423196403 - Exchange-Corr. energy = -7.215674923401 + Total DFT energy = -54.573262809157 + One electron energy = -73.979274467152 + Coulomb energy = 26.171023701277 + Exchange-Corr. energy = -6.765012043282 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 6.999999412129 - - Total iterative time = 0.6s + Numeric. integr. density = 6.999999455154 + Total iterative time = 0.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.424932D+01 - MO Center= -1.7D-17, -1.2D-17, 3.4D-18, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.443541D+01 + MO Center= -1.6D-17, 3.1D-18, -2.4D-18, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.001986 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.589264D-01 - MO Center= -1.6D-15, -1.7D-15, -1.7D-15, r^2= 5.6D-01 + 1 0.999759 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.207518D-01 + MO Center= -6.4D-16, -6.8D-16, -6.5D-16, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.622491 1 N s 3 0.457327 1 N s - 1 -0.251917 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.116494D-01 - MO Center= 2.2D-15, 4.7D-16, 6.5D-17, r^2= 7.4D-01 + 2 0.609111 1 N s 3 0.464442 1 N s + 1 -0.252890 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.577491D-01 + MO Center= 7.6D-16, 4.7D-17, 6.1D-16, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.745618 1 N px 7 0.328001 1 N px - 5 0.219803 1 N py - - Vector 4 Occ=1.000000D+00 E=-3.116494D-01 - MO Center= -7.7D-16, 1.3D-15, -5.3D-17, r^2= 7.4D-01 + 4 0.613725 1 N px 6 0.484649 1 N pz + 7 0.257111 1 N px 9 0.203037 1 N pz + + Vector 4 Occ=1.000000D+00 E=-3.577491D-01 + MO Center= -2.8D-17, 1.7D-16, -3.1D-16, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.732956 1 N py 8 0.322431 1 N py - 4 -0.234719 1 N px - - Vector 5 Occ=1.000000D+00 E=-3.116494D-01 - MO Center= -3.5D-16, -5.5D-16, 9.6D-16, r^2= 7.4D-01 + 6 0.538693 1 N pz 5 -0.483500 1 N py + 4 -0.323150 1 N px 9 0.225678 1 N pz + 8 -0.202555 1 N py + + Vector 5 Occ=1.000000D+00 E=-3.577491D-01 + MO Center= -3.5D-16, 2.4D-16, 4.0D-17, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.763646 1 N pz 9 0.335932 1 N pz - 5 -0.166985 1 N py - - Vector 6 Occ=0.000000D+00 E= 3.827316D-01 - MO Center= -4.5D-15, -1.5D-14, 2.8D-15, r^2= 2.1D+00 + 5 0.614631 1 N py 4 -0.383801 1 N px + 6 0.321424 1 N pz 8 0.257491 1 N py + 7 -0.160788 1 N px + + Vector 6 Occ=0.000000D+00 E= 4.468350D-01 + MO Center= -5.2D-16, -6.9D-17, 8.8D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.038096 1 N py 5 -0.797732 1 N py - 7 0.307907 1 N px 4 -0.236614 1 N px - 9 -0.188998 1 N pz - - Vector 7 Occ=0.000000D+00 E= 3.827316D-01 - MO Center= -3.6D-15, 1.1D-15, -7.9D-17, r^2= 2.1D+00 + 9 0.922334 1 N pz 6 -0.698870 1 N pz + 7 -0.589563 1 N px 4 0.446723 1 N px + + Vector 7 Occ=0.000000D+00 E= 4.468350D-01 + MO Center= -3.3D-15, 1.4D-15, -2.0D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.054629 1 N px 4 -0.810437 1 N px - 8 -0.309026 1 N py 5 0.237473 1 N py - - Vector 8 Occ=0.000000D+00 E= 3.827316D-01 - MO Center= -5.5D-16, -2.9D-15, -1.7D-14, r^2= 2.1D+00 + 7 0.901065 1 N px 4 -0.682754 1 N px + 9 0.522803 1 N pz 6 -0.396137 1 N pz + 8 -0.362423 1 N py 5 0.274615 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.468350D-01 + MO Center= -1.2D-16, -4.2D-16, -1.1D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.082598 1 N pz 6 -0.831930 1 N pz - 8 0.187164 1 N py - - Vector 9 Occ=0.000000D+00 E= 4.659375D-01 - MO Center= 8.5D-15, 1.6D-14, 1.4D-14, r^2= 1.8D+00 + 8 1.032925 1 N py 5 -0.782667 1 N py + 9 0.304250 1 N pz 7 0.238932 1 N px + 6 -0.230536 1 N pz 4 -0.181043 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.371698D-01 + MO Center= 4.0D-15, -8.0D-16, 1.1D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.985184 1 N s 2 -1.278299 1 N s - 10 -0.305893 1 N dxx 13 -0.305893 1 N dyy - 15 -0.305893 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.347898D+00 - MO Center= -1.6D-16, 3.8D-18, -2.2D-17, r^2= 7.0D-01 + 3 1.980436 1 N s 2 -1.283646 1 N s + 10 -0.304717 1 N dxx 13 -0.304717 1 N dyy + 15 -0.304717 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.429682D+00 + MO Center= 5.3D-17, -3.0D-16, 1.2D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.474524 1 N dxy 12 -0.780860 1 N dxz - 14 0.463202 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.347898D+00 - MO Center= -1.1D-16, 3.3D-16, 1.8D-16, r^2= 7.0D-01 + 14 1.397083 1 N dyz 12 -0.744719 1 N dxz + 10 0.330957 1 N dxx 13 -0.311940 1 N dyy + 11 0.281339 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.429682D+00 + MO Center= -4.6D-17, -4.7D-17, -1.6D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.607836 1 N dyz 11 -0.606286 1 N dxy - 12 -0.193401 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.347898D+00 - MO Center= 2.7D-16, 1.0D-16, 9.2D-17, r^2= 7.0D-01 + 10 0.897484 1 N dxx 15 -0.744370 1 N dzz + 14 -0.422929 1 N dyz 12 0.210126 1 N dxz + 13 -0.153114 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.429682D+00 + MO Center= 2.0D-18, 2.1D-16, 3.1D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.533262 1 N dxz 11 0.675652 1 N dxy - 14 0.436634 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.347898D+00 - MO Center= 7.0D-17, 1.9D-16, 1.4D-16, r^2= 7.0D-01 + 13 0.853900 1 N dyy 11 0.587477 1 N dxy + 15 -0.577753 1 N dzz 14 0.536661 1 N dyz + 12 0.297425 1 N dxz 10 -0.276147 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.429682D+00 + MO Center= 1.4D-16, 5.9D-17, 2.4D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.996916 1 N dyy 15 -0.554551 1 N dzz - 10 -0.442366 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.347898D+00 - MO Center= 2.9D-16, 2.5D-17, 2.2D-16, r^2= 7.0D-01 + 12 1.149302 1 N dxz 11 -1.042417 1 N dxy + 14 0.755611 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.429682D+00 + MO Center= 3.1D-17, -1.8D-16, -1.2D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.894716 1 N dxx 15 -0.831750 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.665974D+00 - MO Center= -9.6D-17, -3.0D-17, -7.2D-17, r^2= 9.5D-01 + 11 1.215781 1 N dxy 12 0.995934 1 N dxz + 13 -0.382111 1 N dyy 15 0.333908 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.769312D+00 + MO Center= 2.4D-17, -8.3D-17, -3.7D-17, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.662598 1 N s 10 -1.269133 1 N dxx - 13 -1.269133 1 N dyy 15 -1.269133 1 N dzz - 2 1.190764 1 N s 1 -0.429315 1 N s - - + 3 1.666312 1 N s 10 -1.269422 1 N dxx + 13 -1.269422 1 N dyy 15 -1.269422 1 N dzz + 2 1.191935 1 N s 1 -0.433602 1 N s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.421587D+01 - MO Center= 4.1D-18, -2.3D-19, -1.4D-17, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.438891D+01 + MO Center= 6.4D-18, -2.7D-18, 7.1D-18, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.003487 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.634545D-01 - MO Center= -5.3D-16, -5.6D-16, -4.8D-16, r^2= 6.3D-01 + 1 1.001814 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.076183D-01 + MO Center= 1.4D-16, 2.3D-16, 2.6D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.560423 1 N s 2 0.534770 1 N s - 1 -0.243107 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.391212D-01 - MO Center= -1.3D-16, -6.2D-17, -1.9D-16, r^2= 9.5D-01 + 3 0.597591 1 N s 2 0.505673 1 N s + 1 -0.242884 1 N s + + Vector 3 Occ=0.000000D+00 E=-9.752510D-02 + MO Center= -3.5D-17, -6.2D-17, -4.0D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.485212 1 N px 5 -0.473073 1 N py - 7 0.338119 1 N px 8 -0.329660 1 N py - - Vector 4 Occ=0.000000D+00 E=-1.391212D-01 - MO Center= 4.1D-16, 4.1D-16, -1.6D-16, r^2= 9.5D-01 + 4 0.474622 1 N px 7 0.406796 1 N px + 6 -0.398305 1 N pz 9 -0.341386 1 N pz + + Vector 4 Occ=0.000000D+00 E=-9.752510D-02 + MO Center= -2.3D-16, 1.6D-16, -3.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.483823 1 N py 4 0.470888 1 N px - 8 0.337151 1 N py 7 0.328137 1 N px - - Vector 5 Occ=0.000000D+00 E=-1.391212D-01 - MO Center= -4.6D-17, -1.6D-17, 5.3D-16, r^2= 9.5D-01 + 6 0.399650 1 N pz 4 0.369369 1 N px + 9 0.342539 1 N pz 7 0.316585 1 N px + 5 -0.301046 1 N py 8 -0.258025 1 N py + + Vector 5 Occ=0.000000D+00 E=-9.752510D-02 + MO Center= -1.8D-16, -5.8D-16, -3.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.675110 1 N pz 9 0.470449 1 N pz - - Vector 6 Occ=0.000000D+00 E= 4.897003D-01 - MO Center= 2.3D-15, -1.7D-15, -2.6D-16, r^2= 1.9D+00 + 5 0.541557 1 N py 8 0.464166 1 N py + 6 0.261563 1 N pz 9 0.224185 1 N pz + 4 0.158378 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.306930D-01 + MO Center= -2.0D-15, -3.1D-16, -1.5D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.839533 1 N px 4 -0.744290 1 N px - 8 -0.625310 1 N py 5 0.554370 1 N py - - Vector 7 Occ=0.000000D+00 E= 4.897003D-01 - MO Center= -3.4D-15, -4.7D-15, 1.2D-15, r^2= 1.9D+00 + 7 -0.812066 1 N px 4 0.771061 1 N px + 9 -0.606270 1 N pz 6 0.575657 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.306930D-01 + MO Center= -1.4D-15, 3.5D-15, 1.1D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.836283 1 N py 5 -0.741408 1 N py - 7 0.600550 1 N px 4 -0.532418 1 N px - 9 -0.209349 1 N pz 6 0.185598 1 N pz - - Vector 8 Occ=0.000000D+00 E= 4.897003D-01 - MO Center= -1.5D-15, -8.6D-16, -7.8D-15, r^2= 1.9D+00 + 8 -0.909818 1 N py 5 0.863877 1 N py + 7 0.359293 1 N px 4 -0.341151 1 N px + 9 -0.293057 1 N pz 6 0.278260 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.306930D-01 + MO Center= -8.2D-16, -7.3D-16, 1.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.025672 1 N pz 6 -0.909311 1 N pz - 7 0.195906 1 N px 4 -0.173681 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.584332D-01 - MO Center= 2.6D-15, 7.2D-15, 6.6D-15, r^2= 1.8D+00 + 9 -0.767656 1 N pz 6 0.728894 1 N pz + 7 0.504181 1 N px 4 -0.478723 1 N px + 8 0.446371 1 N py 5 -0.423832 1 N py + + Vector 9 Occ=0.000000D+00 E= 5.689911D-01 + MO Center= 4.4D-15, -2.3D-15, -8.5D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.994291 1 N s 2 -1.283737 1 N s - 10 -0.336363 1 N dxx 13 -0.336363 1 N dyy - 15 -0.336363 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.513356D+00 - MO Center= -8.6D-18, 1.3D-16, 2.5D-16, r^2= 7.0D-01 + 3 1.994948 1 N s 2 -1.284823 1 N s + 10 -0.346047 1 N dxx 13 -0.346047 1 N dyy + 15 -0.346047 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.575730D+00 + MO Center= 1.5D-16, 3.7D-16, -2.1D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -1.154662 1 N dyz 11 1.073928 1 N dxy - 12 0.707321 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.513356D+00 - MO Center= -6.5D-17, 5.6D-17, 8.9D-17, r^2= 7.0D-01 + 12 0.887733 1 N dxz 13 -0.648353 1 N dyy + 11 -0.640700 1 N dxy 15 0.565203 1 N dzz + 14 0.554954 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.575730D+00 + MO Center= 8.8D-17, -1.5D-17, -2.2D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.549072 1 N dxz 11 -0.648974 1 N dxy - 14 0.319236 1 N dyz 13 0.160227 1 N dyy - - Vector 12 Occ=0.000000D+00 E= 1.513356D+00 - MO Center= 9.1D-18, 1.2D-16, -1.5D-17, r^2= 7.0D-01 + 10 0.818568 1 N dxx 15 -0.787359 1 N dzz + 14 0.429797 1 N dyz 11 -0.426207 1 N dxy + 12 0.227377 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.575730D+00 + MO Center= 6.6D-17, 3.2D-16, 1.7D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.246409 1 N dyz 11 1.143069 1 N dxy - 12 0.258601 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.513356D+00 - MO Center= 6.8D-17, -1.4D-16, 2.8D-17, r^2= 7.0D-01 + 12 1.108566 1 N dxz 13 0.680783 1 N dyy + 14 0.557162 1 N dyz 10 -0.456740 1 N dxx + 15 -0.224043 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.575730D+00 + MO Center= -7.8D-17, -1.0D-16, -4.7D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.977117 1 N dyy 10 -0.491721 1 N dxx - 15 -0.485397 1 N dzz 11 0.322944 1 N dxy - 12 -0.174344 1 N dxz - - Vector 14 Occ=0.000000D+00 E= 1.513356D+00 - MO Center= 6.1D-17, -4.7D-18, -8.1D-18, r^2= 7.0D-01 + 11 1.351842 1 N dxy 12 0.735507 1 N dxz + 14 -0.440224 1 N dyz 10 0.338242 1 N dxx + 13 -0.322852 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.575730D+00 + MO Center= 5.0D-17, -4.2D-17, 1.2D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.869407 1 N dzz 10 0.854426 1 N dxx - - Vector 15 Occ=0.000000D+00 E= 2.844078D+00 - MO Center= -1.8D-17, -1.3D-17, -3.4D-17, r^2= 9.1D-01 + 14 1.415300 1 N dyz 11 0.751174 1 N dxy + 12 -0.624773 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.901185D+00 + MO Center= 4.1D-18, -3.1D-17, 6.0D-20, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.619571 1 N s 10 -1.261390 1 N dxx - 13 -1.261390 1 N dyy 15 -1.261390 1 N dzz - 2 1.226960 1 N s 1 -0.430572 1 N s - + 3 1.605444 1 N s 10 -1.258777 1 N dxx + 13 -1.258777 1 N dyy 15 -1.258777 1 N dzz + 2 1.238139 1 N s 1 -0.434333 1 N s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 7 6 8 9 12 - overlap 1.000 0.998 0.845 0.864 0.949 0.939 0.926 0.979 0.998 0.685 + beta 1 2 4 3 5 8 6 7 9 14 + overlap 1.000 0.997 0.760 0.785 0.710 0.929 0.875 0.822 0.997 0.906 alpha 11 12 13 14 15 - beta 10 11 13 14 15 - overlap 0.878 0.689 0.968 0.994 1.000 + beta 11 12 10 13 15 + overlap 0.824 0.792 0.729 0.867 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7554 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.20E-4 2.22E-4 2.23E-4 4.46E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.93E-2 1.93E-2 1.93E-2 1.93E-2 0.0 0.0 0.0 +dft: xc 5 5 5 8.00E-2 8.17E-2 8.50E-2 8.45E-2 8.46E-2 8.46E-2 1.69E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 6.00E-3 1.00E-2 1.40E-2 9.58E-3 9.84E-3 1.03E-2 2.06E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 8.00E-3 1.27E-2 1.60E-2 1.22E-2 1.25E-2 1.32E-2 2.63E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 5.00E-3 6.75E-3 8.00E-3 5.93E-3 6.22E-3 6.66E-3 1.33E-4 0.0 0.0 0.0 +dft:excf 30 42 50 3.10E-2 3.32E-2 3.60E-2 3.31E-2 3.44E-2 3.70E-2 7.39E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 5.23E-4 5.24E-4 5.25E-4 4.77E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.80E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.91E-4 8.93E-4 8.94E-4 8.94E-5 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 0.0 0.0 3.22E-3 3.22E-3 3.22E-3 6.45E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 8.10E-2 8.27E-2 8.60E-2 8.51E-2 8.51E-2 8.51E-2 1.70E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 1.91E-3 1.97E-3 1.99E-3 2.62E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.00E-3 5.00E-3 5.24E-3 5.26E-3 5.27E-3 5.27E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.269288 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F T 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F T T F 0.000000 1.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 T T F F F 1.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.269 + Becke 1997-3 Exchange Functional 1.000 + Becke 1997-3 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 9.0 + Time prior to 1st pass: 9.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5316571714 -5.45D+01 3.05D-02 1.17D-01 9.0 + 3.18D-03 5.64D-03 + d= 0,ls=0.0,diis 2 -54.5677776398 -3.61D-02 8.41D-03 2.15D-02 9.1 + 6.75D-03 1.84D-02 + d= 0,ls=0.0,diis 3 -54.5778178539 -1.00D-02 5.76D-04 3.00D-05 9.1 + 8.27D-04 1.78D-04 + d= 0,ls=0.0,diis 4 -54.5778849257 -6.71D-05 2.60D-05 8.39D-08 9.1 + 1.40D-04 4.77D-06 + d= 0,ls=0.0,diis 5 -54.5778860955 -1.17D-06 2.03D-06 5.42D-10 9.1 + 6.05D-07 8.84D-11 + d= 0,ls=0.0,diis 6 -54.5778860958 -2.19D-10 1.19D-07 3.95D-12 9.1 + 2.62D-08 5.08D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.577886095754 + One electron energy = -73.939642256803 + Coulomb energy = 26.121794683705 + Exchange-Corr. energy = -6.760038522656 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999429821 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.454014D+01 + MO Center= -6.3D-18, 7.6D-18, -4.6D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999817 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.444892D-01 + MO Center= 8.3D-17, -1.2D-16, -8.2D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.604670 1 N s 3 0.475491 1 N s + 1 -0.253161 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.748936D-01 + MO Center= -2.4D-16, 1.5D-16, 1.0D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.697174 1 N px 5 -0.305659 1 N py + 7 0.300795 1 N px 6 -0.199827 1 N pz + + Vector 4 Occ=1.000000D+00 E=-3.748936D-01 + MO Center= -8.2D-17, 4.7D-17, 4.5D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.583977 1 N py 6 0.380818 1 N pz + 4 0.365183 1 N px 8 0.251957 1 N py + 9 0.164304 1 N pz 7 0.157558 1 N px + + Vector 5 Occ=1.000000D+00 E=-3.748936D-01 + MO Center= 3.7D-18, 7.1D-17, -5.9D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.659134 1 N pz 5 -0.430062 1 N py + 9 0.284383 1 N pz 8 -0.185550 1 N py + + Vector 6 Occ=0.000000D+00 E= 4.448143D-01 + MO Center= 2.4D-15, 6.5D-16, 9.8D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.057375 1 N px 4 -0.807992 1 N px + 8 0.302111 1 N py 5 -0.230858 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.448143D-01 + MO Center= 1.6D-17, 3.2D-17, 4.6D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.775836 1 N pz 8 0.740845 1 N py + 6 -0.592854 1 N pz 5 -0.566116 1 N py + 7 -0.246580 1 N px 4 0.188424 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.448143D-01 + MO Center= 4.2D-16, -1.7D-15, 1.8D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.779352 1 N pz 8 0.755945 1 N py + 6 0.595541 1 N pz 5 -0.577655 1 N py + 7 -0.180921 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.283788D-01 + MO Center= -2.8D-15, 9.3D-16, -1.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.993405 1 N s 2 -1.275497 1 N s + 10 -0.316316 1 N dxx 13 -0.316316 1 N dyy + 15 -0.316316 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.452580D+00 + MO Center= -3.1D-17, -7.6D-17, -1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.961072 1 N dzz 13 -0.514492 1 N dyy + 10 -0.446579 1 N dxx 12 -0.347059 1 N dxz + 11 -0.266756 1 N dxy 14 0.181115 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.452580D+00 + MO Center= -2.0D-16, -5.0D-18, 5.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.432635 1 N dxy 14 -0.521415 1 N dyz + 10 -0.469532 1 N dxx 13 0.291125 1 N dyy + 15 0.178407 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.452580D+00 + MO Center= 2.0D-16, -2.9D-17, 1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.315116 1 N dxz 14 -0.846583 1 N dyz + 13 -0.429116 1 N dyy 10 0.232616 1 N dxx + 15 0.196499 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.452580D+00 + MO Center= -3.0D-17, 1.4D-16, 1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.997792 1 N dxz 14 0.674239 1 N dyz + 10 -0.624936 1 N dxx 13 0.554495 1 N dyy + 11 -0.379301 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.452580D+00 + MO Center= -1.5D-16, -6.6D-17, -1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.234513 1 N dyz 11 0.855855 1 N dxy + 13 -0.398671 1 N dyy 12 0.390938 1 N dxz + 10 0.368037 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 2.791474D+00 + MO Center= 3.4D-17, -1.7D-17, -3.5D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.647626 1 N s 10 -1.266596 1 N dxx + 13 -1.266596 1 N dyy 15 -1.266596 1 N dzz + 2 1.202894 1 N s 1 -0.433599 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.447740D+01 + MO Center= -9.4D-19, 9.7D-18, 1.7D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001674 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.286391D-01 + MO Center= 1.7D-16, 2.0D-16, 2.6D-16, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.583042 1 N s 2 0.518973 1 N s + 1 -0.244101 1 N s + + Vector 3 Occ=0.000000D+00 E=-8.973850D-02 + MO Center= -1.7D-17, 4.8D-17, -1.7D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.609544 1 N pz 9 0.532037 1 N pz + + Vector 4 Occ=0.000000D+00 E=-8.973850D-02 + MO Center= -1.4D-16, 5.3D-17, -2.0D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.585793 1 N px 7 0.511306 1 N px + 5 -0.187002 1 N py 8 -0.163223 1 N py + + Vector 5 Occ=0.000000D+00 E=-8.973850D-02 + MO Center= -1.5D-16, -4.3D-16, -4.4D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.584420 1 N py 8 0.510108 1 N py + 4 0.179852 1 N px 7 0.156983 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.268875D-01 + MO Center= -3.8D-16, 3.0D-16, -1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.740102 1 N px 4 0.707031 1 N px + 8 0.599583 1 N py 5 -0.572791 1 N py + 9 -0.360223 1 N pz 6 0.344127 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.268875D-01 + MO Center= 3.1D-15, 3.5D-15, -4.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.763256 1 N py 5 0.729150 1 N py + 7 -0.666753 1 N px 4 0.636959 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.268875D-01 + MO Center= -1.1D-16, 1.5D-16, 4.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.947290 1 N pz 6 0.904960 1 N pz + 8 -0.308144 1 N py 5 0.294375 1 N py + 7 0.211427 1 N px 4 -0.201980 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.715196D-01 + MO Center= -2.5D-15, -3.8D-15, 1.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.011849 1 N s 2 -1.271217 1 N s + 10 -0.355370 1 N dxx 13 -0.355370 1 N dyy + 15 -0.355370 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.593194D+00 + MO Center= -3.2D-16, -2.4D-16, -1.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.876186 1 N dxy 10 0.816584 1 N dxx + 15 -0.626286 1 N dzz 14 -0.198495 1 N dyz + 13 -0.190297 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.593194D+00 + MO Center= 2.3D-16, 1.7D-16, -2.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.159289 1 N dxz 14 1.094686 1 N dyz + 13 0.365179 1 N dyy 15 -0.301770 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.593194D+00 + MO Center= 5.8D-17, 1.0D-16, -1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.185779 1 N dyz 12 -0.896174 1 N dxz + 11 -0.570303 1 N dxy 10 0.364204 1 N dxx + 13 -0.312123 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.593194D+00 + MO Center= -1.9D-16, 1.6D-16, -1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.328984 1 N dxy 14 0.589141 1 N dyz + 15 0.532312 1 N dzz 10 -0.285122 1 N dxx + 13 -0.247190 1 N dyy 12 -0.187638 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.593194D+00 + MO Center= -2.6D-16, -1.7D-16, -2.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.902955 1 N dxz 13 -0.819700 1 N dyy + 15 0.480242 1 N dzz 11 -0.374200 1 N dxy + 10 0.339458 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 2.921127D+00 + MO Center= 8.7D-18, 1.9D-17, 2.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.589628 1 N s 10 -1.256182 1 N dxx + 13 -1.256182 1 N dyy 15 -1.256182 1 N dzz + 2 1.246651 1 N s 1 -0.434512 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 7 8 6 9 10 + overlap 1.000 0.998 0.923 0.886 0.868 0.816 0.890 0.761 0.998 0.675 + + + alpha 11 12 13 14 15 + beta 12 14 11 13 15 + overlap 0.647 0.772 0.775 0.604 0.999 -------------------------- Expectation value of S2: -------------------------- = 3.7536 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.62E-4 2.66E-4 2.69E-4 4.49E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.77E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.11 0.11 0.11 0.12 0.12 0.12 1.99E-2 0.0 0.0 0.0 +dft:xcrho 36 51 66 9.00E-3 9.75E-3 1.10E-2 1.15E-2 1.18E-2 1.24E-2 1.88E-4 0.0 0.0 0.0 +dft:tabcd 36 51 66 1.10E-2 1.40E-2 1.80E-2 1.46E-2 1.48E-2 1.54E-2 2.33E-4 0.0 0.0 0.0 +dft:ebf 36 51 66 7.00E-3 8.00E-3 9.00E-3 7.19E-3 7.39E-3 7.67E-3 1.16E-4 0.0 0.0 0.0 +dft:excf 36 51 66 5.70E-2 6.05E-2 6.50E-2 5.75E-2 5.96E-2 6.22E-2 9.43E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 6.21E-4 6.22E-4 6.24E-4 4.80E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.68E-5 4.84E-5 8.07E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 2.50E-4 9.99E-4 1.27E-3 1.37E-3 1.67E-3 1.39E-4 0.0 0.0 0.0 +dft:diis 6 6 6 1.00E-3 2.00E-3 3.00E-3 4.41E-3 4.41E-3 4.41E-3 7.35E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.11 0.11 0.12 0.12 0.12 0.12 2.00E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.25E-3 3.00E-3 2.79E-3 2.92E-3 2.97E-3 3.26E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 2.50E-3 5.00E-3 5.05E-3 5.07E-3 5.07E-3 5.07E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.14 0.70 0.92 0.94 0.94 0.94 0.94 0.0 0.0 0.0 +dft:total 1 1 1 0.15 0.70 0.93 0.94 0.94 0.94 0.94 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s - Task times cpu: 0.7s wall: 0.7s - - + Task times cpu: 0.2s wall: 0.9s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F T 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F T T F 0.000000 1.000000 + 40 F F F F F 0.000000 0.000000 + 41 T T F F F 1.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -47991,25 +40370,18 @@ set dft:direct F Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 30 - This is a Direct SCF calculation. AO basis - number of functions: 15 number of shells: 6 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.33 - Short-Range HF : T - + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.000 + Becke 1997-D Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -48021,7 +40393,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -48036,7 +40408,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -48045,25 +40417,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.25000000 Hartree-Fock Exchange - 1.00000000 HSE (J Heyd, GE Scuseria, M Ernzerhof, J.Chem.Phys. 118, 8207 (2003) doi:10.1063/1.2204597) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.33 - Short-Range HF : T - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -54.29651041 - + Non-variational initial energy ------------------------------ @@ -48072,291 +40431,412 @@ set dft:direct F 2-e energy = 19.991720 HOMO = -0.205286 LUMO = -0.205286 + + Time after variat. SCF: 9.2 + Time prior to 1st pass: 9.2 - Time after variat. SCF: 96.3 - Time prior to 1st pass: 96.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996039 + Heap Space remaining (MW): 13.07 13069819 Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5148376390 -5.45D+01 3.28D-02 1.11D-01 96.5 - 3.39D-03 5.98D-03 - d= 0,ls=0.0,diis 2 -54.5420828516 -2.72D-02 1.14D-02 3.56D-02 96.6 - 6.84D-03 2.05D-02 - d= 0,ls=0.0,diis 3 -54.5576682734 -1.56D-02 4.18D-04 1.54D-05 96.7 - 7.31D-04 7.08D-05 - d= 0,ls=0.0,diis 4 -54.5577044768 -3.62D-05 1.21D-05 5.74D-08 96.8 - 8.62D-05 1.30D-06 - d= 0,ls=0.0,diis 5 -54.5577048521 -3.75D-07 9.38D-07 4.06D-10 96.9 - 7.59D-07 6.56D-11 + d= 0,ls=0.0,diis 1 -54.5054419688 -5.45D+01 3.70D-02 1.37D-01 9.2 + 7.14D-03 9.84D-03 + d= 0,ls=0.0,diis 2 -54.5444051158 -3.90D-02 1.27D-02 4.24D-02 9.2 + 7.89D-03 2.58D-02 + d= 0,ls=0.0,diis 3 -54.5617833704 -1.74D-02 8.67D-04 1.43D-04 9.2 + 8.95D-04 6.81D-05 + d= 0,ls=0.0,diis 4 -54.5618528056 -6.94D-05 9.02D-05 2.82D-06 9.3 + 1.23D-04 2.72D-06 + d= 0,ls=0.0,diis 5 -54.5618543543 -1.55D-06 9.23D-07 2.70D-10 9.3 + 4.76D-06 3.08D-09 + d= 0,ls=0.0,diis 6 -54.5618543549 -6.26D-10 9.67D-08 3.88D-12 9.3 + 1.10D-07 1.14D-12 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -54.557704852114 - One electron energy = -73.926415993615 - Coulomb energy = 26.104496782255 - Exchange-Corr. energy = -6.735785640754 + Total DFT energy = -54.561854354939 + One electron energy = -73.995261112675 + Coulomb energy = 26.190466554204 + Exchange-Corr. energy = -6.757059796468 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 6.999999409725 - - Total iterative time = 0.6s + Numeric. integr. density = 6.999999475708 + Total iterative time = 0.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.446362D+01 - MO Center= 3.9D-18, -3.5D-18, -5.6D-18, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.409118D+01 + MO Center= -6.4D-18, -3.2D-18, 8.2D-19, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.999819 1 N s - - Vector 2 Occ=1.000000D+00 E=-7.940159D-01 - MO Center= 9.7D-17, 1.7D-16, 1.8D-16, r^2= 5.7D-01 + 1 0.998976 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.290084D-01 + MO Center= 1.4D-16, 3.4D-16, 1.2D-16, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.604661 1 N s 3 0.471072 1 N s - 1 -0.252597 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.334791D-01 - MO Center= 4.1D-17, -1.2D-16, 3.2D-17, r^2= 7.4D-01 + 2 0.607610 1 N s 3 0.468266 1 N s + 1 -0.253691 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.016110D-01 + MO Center= -4.5D-17, -6.7D-18, 3.3D-17, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.744589 1 N py 8 0.328461 1 N py - 4 -0.229708 1 N px - - Vector 4 Occ=1.000000D+00 E=-3.334791D-01 - MO Center= -4.3D-17, -7.3D-17, -1.0D-16, r^2= 7.4D-01 + 4 0.790714 1 N px 7 0.323369 1 N px + + Vector 4 Occ=1.000000D+00 E=-3.016110D-01 + MO Center= -4.7D-17, -2.7D-16, 6.1D-17, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.631155 1 N px 6 0.399280 1 N pz - 7 0.278422 1 N px 5 0.234047 1 N py - 9 0.176135 1 N pz - - Vector 5 Occ=1.000000D+00 E=-3.334791D-01 - MO Center= 7.7D-17, 4.8D-17, -9.7D-17, r^2= 7.4D-01 + 5 0.790777 1 N py 8 0.323395 1 N py + + Vector 5 Occ=1.000000D+00 E=-3.016110D-01 + MO Center= 6.5D-17, -9.1D-17, 6.3D-18, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.669144 1 N pz 4 -0.401792 1 N px - 9 0.295180 1 N pz 7 -0.177243 1 N px - - Vector 6 Occ=0.000000D+00 E= 4.002246D-01 - MO Center= 1.4D-16, 2.1D-15, -2.6D-16, r^2= 2.1D+00 + 6 0.796223 1 N pz 9 0.325622 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.137915D-01 + MO Center= -1.8D-16, -2.7D-18, 1.2D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.089577 1 N py 5 -0.837970 1 N py - - Vector 7 Occ=0.000000D+00 E= 4.002246D-01 - MO Center= 8.4D-18, -4.2D-18, -4.0D-17, r^2= 2.1D+00 + 7 0.986306 1 N px 4 -0.742239 1 N px + 9 -0.492987 1 N pz 6 0.370994 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.137915D-01 + MO Center= -1.2D-15, 1.3D-15, -2.4D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.082465 1 N px 4 -0.832501 1 N px - 9 -0.169122 1 N pz - - Vector 8 Occ=0.000000D+00 E= 4.002246D-01 - MO Center= 4.0D-16, 2.8D-16, 2.6D-15, r^2= 2.1D+00 + 9 0.912405 1 N pz 6 -0.686624 1 N pz + 8 -0.456194 1 N py 7 0.424232 1 N px + 5 0.343306 1 N py 4 -0.319253 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.137915D-01 + MO Center= 1.9D-16, 6.5D-16, 2.6D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.078420 1 N pz 6 -0.829390 1 N pz - 7 0.177570 1 N px - - Vector 9 Occ=0.000000D+00 E= 4.904747D-01 - MO Center= -5.9D-16, -2.4D-15, -2.3D-15, r^2= 1.8D+00 + 8 1.003854 1 N py 5 -0.755444 1 N py + 9 0.380854 1 N pz 6 -0.286609 1 N pz + 7 0.260376 1 N px 4 -0.195944 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.036966D-01 + MO Center= 1.1D-15, -1.9D-15, 2.0D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.988174 1 N s 2 -1.278996 1 N s - 10 -0.311868 1 N dxx 13 -0.311868 1 N dyy - 15 -0.311868 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.399366D+00 - MO Center= -1.5D-16, 2.7D-18, -2.9D-16, r^2= 7.0D-01 + 3 1.960002 1 N s 2 -1.298499 1 N s + 10 -0.289800 1 N dxx 13 -0.289800 1 N dyy + 15 -0.289800 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.361653D+00 + MO Center= -1.9D-18, 2.0D-16, 5.0D-18, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.191578 1 N dxy 14 1.053148 1 N dyz - 12 -0.663622 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 1.399366D+00 - MO Center= -1.1D-16, 8.1D-17, 1.4D-16, r^2= 7.0D-01 + 15 0.984792 1 N dzz 13 -0.507612 1 N dyy + 10 -0.477180 1 N dxx 14 -0.219220 1 N dyz + 12 -0.203646 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.361653D+00 + MO Center= -4.5D-17, -1.1D-16, 4.2D-18, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.324854 1 N dyz 11 -1.108494 1 N dxy - - Vector 12 Occ=0.000000D+00 E= 1.399366D+00 - MO Center= -6.8D-17, 3.6D-17, 6.1D-17, r^2= 7.0D-01 + 12 1.294448 1 N dxz 10 -0.582264 1 N dxx + 13 0.463874 1 N dyy 11 0.344263 1 N dxy + 14 0.263503 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.361653D+00 + MO Center= -1.5D-17, -5.7D-16, 7.4D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.595039 1 N dxz 11 0.553465 1 N dxy - 14 0.362504 1 N dyz - - Vector 13 Occ=0.000000D+00 E= 1.399366D+00 - MO Center= 5.1D-17, -4.0D-17, -3.7D-16, r^2= 7.0D-01 + 14 1.633966 1 N dyz 11 -0.495634 1 N dxy + 13 -0.156515 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.361653D+00 + MO Center= -2.0D-16, -1.0D-17, -6.8D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.971516 1 N dzz 13 -0.682787 1 N dyy - 10 -0.288729 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.399366D+00 - MO Center= 1.2D-17, -6.9D-17, -1.7D-17, r^2= 7.0D-01 + 11 1.623299 1 N dxy 14 0.442344 1 N dyz + 12 -0.278703 1 N dxz 13 -0.153731 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.361653D+00 + MO Center= -2.1D-16, -3.9D-17, -1.9D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.951665 1 N dxx 13 -0.720407 1 N dyy - 15 -0.231258 1 N dzz 11 -0.202479 1 N dxy - - Vector 15 Occ=0.000000D+00 E= 2.738934D+00 - MO Center= -2.0D-18, 2.6D-17, 1.9D-17, r^2= 9.4D-01 + 12 1.095397 1 N dxz 13 -0.692114 1 N dyy + 10 0.639917 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 2.672953D+00 + MO Center= -1.9D-17, 1.2D-17, 1.5D-17, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.655199 1 N s 10 -1.267690 1 N dxx - 13 -1.267690 1 N dyy 15 -1.267690 1 N dzz - 2 1.199178 1 N s 1 -0.433800 1 N s - - + 3 1.689249 1 N s 10 -1.272921 1 N dxx + 13 -1.272921 1 N dyy 15 -1.272921 1 N dzz + 2 1.176502 1 N s 1 -0.434259 1 N s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.439893D+01 - MO Center= 8.1D-18, -2.8D-18, -3.8D-18, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.406180D+01 + MO Center= 5.5D-18, 1.9D-17, 4.4D-19, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.001434 1 N s - - Vector 2 Occ=1.000000D+00 E=-5.782523D-01 - MO Center= 1.5D-15, 1.6D-15, 1.6D-15, r^2= 6.3D-01 + 1 1.001200 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.489559D-01 + MO Center= 3.9D-16, 2.1D-16, 1.9D-16, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.557069 1 N s 2 0.536001 1 N s - 1 -0.245101 1 N s - - Vector 3 Occ=0.000000D+00 E=-1.178010D-01 - MO Center= 2.6D-16, -8.5D-16, 3.7D-16, r^2= 9.8D-01 + 3 0.628716 1 N s 2 0.494773 1 N s + 1 -0.245051 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.454781D-01 + MO Center= 1.6D-18, -1.9D-16, -3.5D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.645582 1 N py 8 0.475822 1 N py - - Vector 4 Occ=0.000000D+00 E=-1.178010D-01 - MO Center= 1.5D-16, -2.5D-16, -1.7D-15, r^2= 9.8D-01 + 6 0.574658 1 N pz 9 0.462975 1 N pz + 5 0.279406 1 N py 8 0.225104 1 N py + + Vector 4 Occ=0.000000D+00 E=-1.454781D-01 + MO Center= -4.9D-16, -3.8D-18, 7.3D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.647429 1 N pz 9 0.477183 1 N pz - - Vector 5 Occ=0.000000D+00 E=-1.178010D-01 - MO Center= -1.4D-15, 4.4D-17, 2.5D-16, r^2= 9.8D-01 + 4 0.635444 1 N px 7 0.511948 1 N px + + Vector 5 Occ=0.000000D+00 E=-1.454781D-01 + MO Center= 8.7D-17, -7.9D-17, 1.2D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.660887 1 N px 7 0.487102 1 N px - - Vector 6 Occ=0.000000D+00 E= 5.128508D-01 - MO Center= 1.2D-15, 8.5D-15, -9.0D-17, r^2= 1.9D+00 + 5 0.571869 1 N py 8 0.460729 1 N py + 6 -0.277152 1 N pz 9 -0.223289 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.627931D-01 + MO Center= 8.4D-15, -5.9D-16, 3.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.033386 1 N py 5 -0.933180 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.128508D-01 - MO Center= -1.0D-15, 2.1D-16, 7.4D-15, r^2= 1.9D+00 + 7 -0.958407 1 N px 4 0.891391 1 N px + 9 -0.372540 1 N pz 6 0.346491 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.627931D-01 + MO Center= 9.5D-16, 1.9D-15, -2.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.032936 1 N pz 6 -0.932774 1 N pz - - Vector 8 Occ=0.000000D+00 E= 5.128508D-01 - MO Center= 8.8D-15, -1.2D-15, 1.2D-15, r^2= 1.9D+00 + 9 -0.724861 1 N pz 6 0.674176 1 N pz + 8 0.655055 1 N py 5 -0.609251 1 N py + 7 0.327568 1 N px 4 -0.304663 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.627931D-01 + MO Center= -1.7D-15, 7.0D-15, 5.5D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.023569 1 N px 4 -0.924316 1 N px - - Vector 9 Occ=0.000000D+00 E= 5.787218D-01 - MO Center= -8.8D-15, -7.2D-15, -8.5D-15, r^2= 1.8D+00 + 8 -0.792611 1 N py 5 0.737189 1 N py + 9 -0.630564 1 N pz 6 0.586473 1 N pz + 7 0.189677 1 N px 4 -0.176414 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.115080D-01 + MO Center= -7.8D-15, -8.3D-15, -6.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.995299 1 N s 2 -1.282819 1 N s - 10 -0.336562 1 N dxx 13 -0.336562 1 N dyy - 15 -0.336562 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.552554D+00 - MO Center= 7.4D-17, -3.8D-17, -3.1D-17, r^2= 7.0D-01 + 3 1.987141 1 N s 2 -1.291179 1 N s + 10 -0.345729 1 N dxx 13 -0.345729 1 N dyy + 15 -0.345729 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.526178D+00 + MO Center= 1.1D-16, 3.4D-18, -1.5D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.313022 1 N dxz 11 1.115396 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 1.552554D+00 - MO Center= -5.3D-17, -1.3D-16, -1.7D-16, r^2= 7.0D-01 + 14 1.262625 1 N dyz 10 0.589545 1 N dxx + 13 -0.556913 1 N dyy 12 -0.278716 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.526178D+00 + MO Center= -3.0D-16, 1.3D-17, -1.2D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.393179 1 N dyz 11 0.828818 1 N dxy - 12 -0.607772 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.552554D+00 - MO Center= -9.2D-17, -1.9D-16, -1.4D-16, r^2= 7.0D-01 + 14 0.993657 1 N dyz 10 -0.767156 1 N dxx + 13 0.417655 1 N dyy 12 -0.379275 1 N dxz + 15 0.349501 1 N dzz 11 0.313953 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.526178D+00 + MO Center= -4.4D-17, -9.9D-17, 1.1D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.019189 1 N dxy 14 -1.020044 1 N dyz - 12 -0.949370 1 N dxz - - Vector 13 Occ=0.000000D+00 E= 1.552554D+00 - MO Center= -6.6D-17, -1.5D-16, -1.6D-17, r^2= 7.0D-01 + 15 0.748400 1 N dzz 13 -0.631941 1 N dyy + 12 -0.595768 1 N dxz 11 0.592671 1 N dxy + 14 -0.589721 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.526178D+00 + MO Center= -3.0D-16, -1.1D-16, -1.5D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.967212 1 N dyy 15 -0.678176 1 N dzz - 10 -0.289036 1 N dxx 11 0.172521 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.552554D+00 - MO Center= 4.1D-17, 3.4D-17, 7.7D-17, r^2= 7.0D-01 + 12 1.390790 1 N dxz 15 0.518892 1 N dzz + 11 -0.413891 1 N dxy 13 -0.322955 1 N dyy + 14 0.265552 1 N dyz 10 -0.195937 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.526178D+00 + MO Center= -1.2D-16, -1.4D-16, 1.1D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.955876 1 N dxx 15 -0.730265 1 N dzz - 13 -0.225611 1 N dyy - - Vector 15 Occ=0.000000D+00 E= 2.872293D+00 - MO Center= 6.6D-17, 6.0D-17, 7.9D-17, r^2= 9.1D-01 + 11 1.538939 1 N dxy 12 0.699451 1 N dxz + 15 -0.217792 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.829844D+00 + MO Center= 6.1D-18, 2.2D-17, -1.8D-17, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.619522 1 N s 10 -1.261366 1 N dxx - 13 -1.261366 1 N dyy 15 -1.261366 1 N dzz - 2 1.227416 1 N s 1 -0.434152 1 N s - + 3 1.603241 1 N s 10 -1.258785 1 N dxx + 13 -1.258785 1 N dyy 15 -1.258785 1 N dzz + 2 1.235933 1 N s 1 -0.434114 1 N s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 8 7 9 11 - overlap 1.000 0.999 0.961 0.804 0.806 0.983 0.947 0.944 0.999 0.950 + beta 1 2 4 5 3 6 7 8 9 12 + overlap 1.000 0.996 0.962 0.847 0.868 0.663 0.710 0.853 0.995 0.828 alpha 11 12 13 14 15 - beta 12 10 13 14 15 - overlap 0.857 0.900 0.828 0.826 1.000 + beta 13 10 14 11 15 + overlap 0.593 0.749 0.768 0.692 0.999 -------------------------- Expectation value of S2: -------------------------- - = 3.7523 (Exact = 3.7500) - - - Task times cpu: 0.6s wall: 0.6s + = 3.7571 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.65E-4 2.68E-4 2.71E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.87E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 9.40E-2 9.50E-2 9.70E-2 9.87E-2 9.87E-2 9.87E-2 1.65E-2 0.0 0.0 0.0 +dft:xcrho 42 51 60 1.10E-2 1.17E-2 1.40E-2 1.17E-2 1.18E-2 1.20E-2 2.00E-4 0.0 0.0 0.0 +dft:tabcd 42 51 60 1.30E-2 1.50E-2 1.60E-2 1.46E-2 1.51E-2 1.57E-2 2.62E-4 0.0 0.0 0.0 +dft:ebf 42 51 60 5.00E-3 7.25E-3 1.10E-2 7.17E-3 7.37E-3 7.68E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 42 51 60 3.80E-2 4.07E-2 4.40E-2 3.98E-2 4.11E-2 4.29E-2 7.16E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.11E-4 6.15E-4 6.20E-4 4.77E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.22E-5 4.45E-5 4.84E-5 8.07E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 1.24E-3 1.24E-3 1.25E-3 1.04E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 4.01E-3 4.01E-3 4.01E-3 6.68E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 9.40E-2 9.50E-2 9.70E-2 9.94E-2 9.94E-2 9.94E-2 1.66E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 7.50E-4 1.00E-3 2.25E-3 2.33E-3 2.36E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.25E-3 5.00E-3 5.02E-3 5.02E-3 5.02E-3 5.02E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.13 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F T 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F T T F 0.000000 1.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 T T F F F 1.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -48369,25 +40849,18 @@ set dft:direct F Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 30 - This is a Direct SCF calculation. AO basis - number of functions: 15 number of shells: 6 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 0.34 - Gamma : 1.52 - Short-Range HF : F - + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.000 + Becke 1997GGA-1 Correlation Potential 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -48399,7 +40872,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -48414,7 +40887,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -48423,31 +40896,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-S12g (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.86124355 C8 coefficient - 1.20250451 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 0.34 - Gamma : 1.52 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -54.29651041 - + Non-variational initial energy ------------------------------ @@ -48456,266 +40910,11372 @@ set dft:direct F 2-e energy = 19.991720 HOMO = -0.205286 LUMO = -0.205286 + + Time after variat. SCF: 9.3 + Time prior to 1st pass: 9.3 - Time after variat. SCF: 96.9 - Time prior to 1st pass: 96.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996039 + Heap Space remaining (MW): 13.07 13069819 Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5133815675 -5.45D+01 2.93D-02 1.19D-01 97.1 - 3.22D-03 1.15D-02 - d= 0,ls=0.0,diis 2 -54.5499526396 -3.66D-02 7.86D-03 1.78D-02 97.2 - 6.37D-03 1.57D-02 - d= 0,ls=0.0,diis 3 -54.5585138935 -8.56D-03 8.10D-04 8.78D-05 97.3 - 1.03D-03 1.03D-04 - d= 0,ls=0.0,diis 4 -54.5586099655 -9.61D-05 5.89D-05 2.00D-07 97.4 - 2.17D-04 5.29D-06 - d= 0,ls=0.0,diis 5 -54.5586120030 -2.04D-06 4.74D-06 5.61D-09 97.5 - 1.49D-06 2.95D-10 - d= 0,ls=0.0,diis 6 -54.5586120045 -1.48D-09 1.06D-07 1.62D-12 97.6 - 1.92D-08 8.54D-14 + d= 0,ls=0.0,diis 1 -54.5177568537 -5.45D+01 3.71D-02 1.38D-01 9.3 + 5.29D-03 4.24D-03 + d= 0,ls=0.0,diis 2 -54.5608808770 -4.31D-02 1.17D-02 3.80D-02 9.4 + 7.70D-03 2.56D-02 + d= 0,ls=0.0,diis 3 -54.5765944416 -1.57D-02 8.15D-04 8.19D-05 9.4 + 6.91D-04 8.70D-05 + d= 0,ls=0.0,diis 4 -54.5766464467 -5.20D-05 9.03D-05 2.60D-06 9.4 + 1.15D-04 3.28D-06 + d= 0,ls=0.0,diis 5 -54.5766480056 -1.56D-06 2.98D-06 2.84D-09 9.4 + 5.58D-06 3.38D-09 + d= 0,ls=0.0,diis 6 -54.5766480071 -1.56D-09 1.22D-07 5.01D-12 9.4 + 9.19D-08 2.28D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -54.558612004503 - One electron energy = -73.940267314701 - Coulomb energy = 26.119592232805 - Exchange-Corr. energy = -6.737936922607 + Total DFT energy = -54.576648007115 + One electron energy = -74.033368708174 + Coulomb energy = 26.238008628252 + Exchange-Corr. energy = -6.781287927193 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 6.999999417995 - - Total iterative time = 0.7s + Numeric. integr. density = 6.999999492996 + Total iterative time = 0.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.436467D+01 - MO Center= -9.9D-18, 1.3D-18, 8.1D-18, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.407713D+01 + MO Center= -1.0D-17, -4.1D-18, -4.0D-18, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.999339 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.827276D-01 - MO Center= 2.1D-16, 1.0D-16, 2.6D-17, r^2= 5.7D-01 + 1 0.999070 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.349431D-01 + MO Center= 7.6D-17, -2.1D-16, -1.8D-16, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.605112 1 N s 3 0.468934 1 N s - 1 -0.253494 1 N s - - Vector 3 Occ=1.000000D+00 E=-4.007705D-01 - MO Center= -9.9D-19, -1.1D-16, -3.1D-17, r^2= 7.3D-01 + 2 0.610295 1 N s 3 0.457077 1 N s + 1 -0.252933 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.033982D-01 + MO Center= -1.1D-16, 1.3D-16, 2.9D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.758785 1 N py 8 0.331646 1 N py - 4 -0.192468 1 N px - - Vector 4 Occ=1.000000D+00 E=-4.007705D-01 - MO Center= -1.3D-16, 4.7D-18, -1.8D-16, r^2= 7.3D-01 + 6 0.670432 1 N pz 5 0.388504 1 N py + 9 0.268221 1 N pz 4 -0.204363 1 N px + 8 0.155430 1 N py + + Vector 4 Occ=1.000000D+00 E=-3.033982D-01 + MO Center= -3.8D-17, -1.2D-17, -3.5D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.637165 1 N pz 4 0.431511 1 N px - 9 0.278489 1 N pz 7 0.188603 1 N px - 5 0.152443 1 N py - - Vector 5 Occ=1.000000D+00 E=-4.007705D-01 - MO Center= -3.7D-17, 5.0D-17, 2.7D-17, r^2= 7.3D-01 + 4 0.596603 1 N px 6 0.392527 1 N pz + 5 -0.363547 1 N py 7 0.238684 1 N px + 9 0.157039 1 N pz + + Vector 5 Occ=1.000000D+00 E=-3.033982D-01 + MO Center= 1.9D-16, 6.3D-17, 3.9D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.626238 1 N px 6 -0.454774 1 N pz - 7 0.273713 1 N px 9 -0.198771 1 N pz - - Vector 6 Occ=0.000000D+00 E= 4.488384D-01 - MO Center= -1.2D-16, -8.3D-16, 6.2D-18, r^2= 2.1D+00 + 5 0.599230 1 N py 4 0.494449 1 N px + 8 0.239735 1 N py 7 0.197815 1 N px + 6 -0.196524 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.263668D-01 + MO Center= 1.3D-15, -1.0D-15, 1.1D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.083415 1 N py 5 -0.830999 1 N py - 7 0.187000 1 N px - - Vector 7 Occ=0.000000D+00 E= 4.488384D-01 - MO Center= -1.1D-16, 3.7D-17, -8.5D-16, r^2= 2.1D+00 + 7 0.719628 1 N px 9 0.611022 1 N pz + 8 -0.576957 1 N py 4 -0.538209 1 N px + 6 -0.456983 1 N pz 5 0.431506 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.263668D-01 + MO Center= 1.1D-15, -7.6D-18, -1.2D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.088449 1 N pz 6 -0.834860 1 N pz - 7 0.156777 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.488384D-01 - MO Center= -1.3D-15, 2.3D-16, 1.9D-16, r^2= 2.1D+00 + 9 0.832783 1 N pz 7 -0.727935 1 N px + 6 -0.622838 1 N pz 4 0.544422 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.263668D-01 + MO Center= -4.8D-16, -1.0D-15, -4.2D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.072270 1 N px 4 -0.822451 1 N px - 8 -0.188446 1 N py 9 -0.155036 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.395293D-01 - MO Center= 1.6D-15, 7.3D-16, 7.0D-16, r^2= 1.8D+00 + 8 0.943683 1 N py 5 -0.705780 1 N py + 7 0.419927 1 N px 9 0.396505 1 N pz + 4 -0.314063 1 N px 6 -0.296546 1 N pz + + Vector 9 Occ=0.000000D+00 E= 5.141983D-01 + MO Center= -1.8D-15, 2.0D-15, 5.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.999820 1 N s 2 -1.270294 1 N s - 10 -0.320544 1 N dxx 13 -0.320544 1 N dyy - 15 -0.320544 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.460327D+00 - MO Center= -1.6D-16, 1.0D-17, 2.1D-17, r^2= 7.0D-01 + 3 1.955584 1 N s 2 -1.300433 1 N s + 10 -0.285076 1 N dxx 13 -0.285076 1 N dyy + 15 -0.285076 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.352551D+00 + MO Center= 9.7D-17, -6.9D-17, 3.3D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.279389 1 N dxz 11 -1.055988 1 N dxy - 14 -0.493366 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.460327D+00 - MO Center= 1.1D-16, 4.9D-17, -6.1D-17, r^2= 7.0D-01 + 10 0.966226 1 N dxx 15 -0.605164 1 N dzz + 13 -0.361062 1 N dyy 11 0.254168 1 N dxy + 14 -0.236277 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.352551D+00 + MO Center= 5.4D-17, -2.2D-16, 3.6D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.167904 1 N dxy 14 -1.162347 1 N dyz - 12 0.509455 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.460327D+00 - MO Center= -1.2D-16, -1.6D-16, -8.3D-17, r^2= 7.0D-01 + 13 0.864048 1 N dyy 15 -0.777405 1 N dzz + 11 -0.479960 1 N dxy 12 -0.228985 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.352551D+00 + MO Center= 2.4D-16, 1.2D-17, 2.4D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.168675 1 N dyz 12 1.048325 1 N dxz - 11 0.714822 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.460327D+00 - MO Center= 5.5D-17, -1.7D-16, -6.0D-17, r^2= 7.0D-01 + 12 1.648498 1 N dxz 11 -0.511942 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.352551D+00 + MO Center= 1.2D-17, 1.2D-16, -2.0D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.983023 1 N dyy 15 -0.619791 1 N dzz - 10 -0.363232 1 N dxx 14 0.179933 1 N dyz - - Vector 14 Occ=0.000000D+00 E= 1.460327D+00 - MO Center= 9.4D-18, -2.3D-17, 1.8D-17, r^2= 7.0D-01 + 14 1.685232 1 N dyz 11 -0.215909 1 N dxy + 10 0.167686 1 N dxx 12 -0.165247 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.352551D+00 + MO Center= -3.3D-16, -2.9D-16, -4.1D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.926676 1 N dxx 15 -0.781417 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.814691D+00 - MO Center= 2.6D-17, 4.1D-17, 3.3D-17, r^2= 9.3D-01 + 11 1.548010 1 N dxy 12 0.428373 1 N dxz + 13 0.330465 1 N dyy 14 0.303848 1 N dyz + 10 -0.172576 1 N dxx 15 -0.157889 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.674958D+00 + MO Center= 2.6D-17, -3.1D-17, -1.8D-18, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.641723 1 N s 10 -1.265521 1 N dxx - 13 -1.265521 1 N dyy 15 -1.265521 1 N dzz - 2 1.208161 1 N s 1 -0.434641 1 N s - - + 3 1.697414 1 N s 10 -1.273962 1 N dxx + 13 -1.273962 1 N dyy 15 -1.273962 1 N dzz + 2 1.172973 1 N s 1 -0.434420 1 N s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.430918D+01 - MO Center= 3.7D-18, -2.3D-19, -9.5D-18, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.405214D+01 + MO Center= 3.8D-18, 1.2D-17, 2.8D-18, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.000459 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.425757D-01 - MO Center= 1.2D-16, 8.4D-17, 3.6D-17, r^2= 6.3D-01 + 1 1.001917 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.468104D-01 + MO Center= -6.6D-18, 2.9D-16, 1.7D-16, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.562031 1 N s 2 0.535416 1 N s - 1 -0.246879 1 N s - - Vector 3 Occ=0.000000D+00 E=-6.521402D-02 - MO Center= 2.0D-17, 2.5D-17, -2.9D-18, r^2= 1.0D+00 + 3 0.615853 1 N s 2 0.488650 1 N s + 1 -0.241568 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.372152D-01 + MO Center= -1.7D-16, -2.0D-16, -1.6D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.618130 1 N py 8 0.498143 1 N py - - Vector 4 Occ=0.000000D+00 E=-6.521402D-02 - MO Center= -2.8D-17, 1.6D-17, -2.7D-17, r^2= 1.0D+00 + 5 0.438653 1 N py 8 0.367426 1 N py + 4 0.342246 1 N px 6 0.291931 1 N pz + 7 0.286674 1 N px 9 0.244529 1 N pz + + Vector 4 Occ=0.000000D+00 E=-1.372152D-01 + MO Center= 1.2D-16, -1.3D-17, 3.5D-18, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.610105 1 N pz 9 0.491676 1 N pz - 4 0.152453 1 N px - - Vector 5 Occ=0.000000D+00 E=-6.521402D-02 - MO Center= -1.5D-16, -8.4D-17, 7.0D-17, r^2= 1.0D+00 + 4 0.526150 1 N px 7 0.440716 1 N px + 5 -0.303266 1 N py 8 -0.254023 1 N py + 6 -0.161149 1 N pz + + Vector 5 Occ=0.000000D+00 E=-1.372152D-01 + MO Center= 6.4D-17, 2.1D-17, 6.8D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.604265 1 N px 7 0.486970 1 N px - 6 -0.172437 1 N pz - - Vector 6 Occ=0.000000D+00 E= 5.597443D-01 - MO Center= -9.7D-17, -1.3D-15, 1.1D-16, r^2= 1.9D+00 + 6 0.532522 1 N pz 9 0.446053 1 N pz + 5 -0.332244 1 N py 8 -0.278296 1 N py + + Vector 6 Occ=0.000000D+00 E= 4.838209D-01 + MO Center= -5.4D-16, -1.0D-16, -4.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.024425 1 N py 5 0.952886 1 N py - - Vector 7 Occ=0.000000D+00 E= 5.597443D-01 - MO Center= 1.9D-16, 4.1D-17, 6.8D-16, r^2= 1.9D+00 + 7 -0.745838 1 N px 4 0.702753 1 N px + 9 -0.688440 1 N pz 6 0.648672 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.838209D-01 + MO Center= 5.5D-17, 1.4D-16, -7.4D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.991671 1 N pz 6 0.922419 1 N pz - 7 -0.272105 1 N px 4 0.253102 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.597443D-01 - MO Center= 3.2D-15, -2.9D-16, -8.5D-16, r^2= 1.9D+00 + 8 -0.823056 1 N py 5 0.775511 1 N py + 9 0.517757 1 N pz 6 -0.487848 1 N pz + 7 -0.323118 1 N px 4 0.304453 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.838209D-01 + MO Center= -8.2D-16, 7.8D-16, 7.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.991415 1 N px 4 0.922180 1 N px - 9 0.266131 1 N pz 6 -0.247546 1 N pz - - Vector 9 Occ=0.000000D+00 E= 6.209789D-01 - MO Center= -3.2D-15, 1.6D-15, 1.8D-17, r^2= 1.8D+00 + 7 -0.623876 1 N px 8 0.593971 1 N py + 4 0.587837 1 N px 5 -0.559660 1 N py + 9 0.554867 1 N pz 6 -0.522814 1 N pz + + Vector 9 Occ=0.000000D+00 E= 5.235713D-01 + MO Center= 1.2D-15, -6.7D-16, -1.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.001578 1 N s 2 -1.278202 1 N s - 10 -0.342140 1 N dxx 13 -0.342140 1 N dyy - 15 -0.342140 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.620254D+00 - MO Center= -3.1D-16, -1.7D-16, -2.9D-16, r^2= 7.0D-01 + 3 1.993903 1 N s 2 -1.285933 1 N s + 10 -0.350395 1 N dxx 13 -0.350395 1 N dyy + 15 -0.350395 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.516834D+00 + MO Center= 4.1D-16, -2.3D-16, -1.3D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.467519 1 N dxz 11 0.667823 1 N dxy - 14 0.616414 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.620254D+00 - MO Center= 5.5D-17, 1.5D-16, -1.6D-16, r^2= 7.0D-01 + 10 0.991436 1 N dxx 13 -0.543243 1 N dyy + 15 -0.448193 1 N dzz 11 0.197423 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.516834D+00 + MO Center= -2.1D-17, 1.1D-16, -1.7D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.501605 1 N dyz 11 -0.801297 1 N dxy - 12 -0.265504 1 N dxz - - Vector 12 Occ=0.000000D+00 E= 1.620254D+00 - MO Center= 1.4D-16, -2.6D-16, 1.8D-16, r^2= 7.0D-01 + 15 0.793791 1 N dzz 11 0.777768 1 N dxy + 13 -0.690126 1 N dyy 14 -0.312292 1 N dyz + 12 -0.251594 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.516834D+00 + MO Center= 1.8D-17, -2.0D-17, 4.8D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.328784 1 N dxy 12 -0.792201 1 N dxz - 14 0.569544 1 N dyz 15 -0.289400 1 N dzz - 13 0.232896 1 N dyy - - Vector 13 Occ=0.000000D+00 E= 1.620254D+00 - MO Center= -1.6D-17, -7.3D-17, 3.5D-16, r^2= 7.0D-01 + 12 1.538505 1 N dxz 11 -0.515071 1 N dxy + 14 -0.386336 1 N dyz 13 -0.254201 1 N dyy + 15 0.205512 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.516834D+00 + MO Center= 4.6D-18, 1.5D-16, -1.7D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.913747 1 N dzz 13 -0.676798 1 N dyy - 12 -0.385028 1 N dxz 11 0.366288 1 N dxy - 10 -0.236949 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.620254D+00 - MO Center= 1.5D-16, -2.9D-17, -7.2D-18, r^2= 7.0D-01 + 14 1.637018 1 N dyz 12 0.418650 1 N dxz + 11 0.261996 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.516834D+00 + MO Center= 1.4D-16, 4.6D-17, -3.3D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.964287 1 N dxx 13 -0.692360 1 N dyy - 15 -0.271927 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.938484D+00 - MO Center= -1.1D-17, -8.2D-18, -2.9D-17, r^2= 9.0D-01 + 11 1.422027 1 N dxy 12 0.625527 1 N dxz + 13 0.384322 1 N dyy 15 -0.324500 1 N dzz + 14 -0.270905 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.851685D+00 + MO Center= -9.9D-18, 1.0D-17, -1.5D-17, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.610038 1 N s 10 -1.259867 1 N dxx - 13 -1.259867 1 N dyy 15 -1.259867 1 N dzz - 2 1.232481 1 N s 1 -0.435457 1 N s + 3 1.599827 1 N s 10 -1.257565 1 N dxx + 13 -1.257565 1 N dyy 15 -1.257565 1 N dzz + 2 1.243807 1 N s 1 -0.434696 1 N s + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 4 3 6 8 6 9 10 + overlap 1.000 0.996 0.650 0.704 0.730 0.759 0.780 0.622 0.995 0.964 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 0.906 0.906 0.878 0.921 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7576 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.61E-4 2.64E-4 2.69E-4 4.48E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 9.10E-2 9.47E-2 9.70E-2 9.85E-2 9.85E-2 9.85E-2 1.64E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 1.00E-2 1.07E-2 1.10E-2 1.15E-2 1.18E-2 1.23E-2 2.05E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.30E-2 1.47E-2 1.70E-2 1.46E-2 1.50E-2 1.55E-2 2.58E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 7.00E-3 8.50E-3 1.00E-2 7.08E-3 7.36E-3 7.68E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 36 51 60 3.90E-2 4.27E-2 4.50E-2 3.99E-2 4.08E-2 4.23E-2 7.05E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 2.50E-4 1.00E-3 6.17E-4 6.19E-4 6.21E-4 4.78E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.39E-5 4.48E-5 4.70E-5 7.83E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 5.00E-4 1.00E-3 1.09E-3 1.09E-3 1.09E-3 9.06E-5 0.0 0.0 0.0 +dft:diis 6 6 6 9.99E-4 2.25E-3 3.00E-3 3.81E-3 3.81E-3 3.81E-3 6.36E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 9.30E-2 9.65E-2 9.90E-2 9.92E-2 9.92E-2 9.92E-2 1.65E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.25E-3 2.00E-3 2.27E-3 2.33E-3 2.35E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 5.00E-3 5.04E-3 5.06E-3 5.06E-3 5.06E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.13 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.219847 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F T 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F T T F 0.000000 1.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 T T F F F 1.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.220 + Becke 1998 Exchange Functional 1.000 + Becke 1998 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 9.5 + Time prior to 1st pass: 9.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5258500045 -5.45D+01 3.17D-02 1.22D-01 9.5 + 3.24D-03 5.81D-03 + d= 0,ls=0.0,diis 2 -54.5631516039 -3.73D-02 9.13D-03 2.49D-02 9.5 + 7.04D-03 1.99D-02 + d= 0,ls=0.0,diis 3 -54.5743828859 -1.12D-02 7.34D-04 6.28D-05 9.5 + 8.86D-04 7.89D-05 + d= 0,ls=0.0,diis 4 -54.5744510925 -6.82D-05 1.77D-05 3.90D-08 9.5 + 7.05D-05 1.34D-06 + d= 0,ls=0.0,diis 5 -54.5744514001 -3.08D-07 2.31D-06 8.63D-10 9.5 + 1.26D-06 6.30D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.574451400091 + One electron energy = -73.952149689873 + Coulomb energy = 26.136840899529 + Exchange-Corr. energy = -6.759142609747 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999440469 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.445733D+01 + MO Center= -2.2D-19, -7.0D-19, 1.7D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999611 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.232379D-01 + MO Center= 9.2D-17, 1.1D-16, 2.0D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.605266 1 N s 3 0.472052 1 N s + 1 -0.253098 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.622487D-01 + MO Center= 8.7D-17, -2.7D-17, -2.2D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.717326 1 N pz 4 0.326362 1 N px + 9 0.305760 1 N pz + + Vector 4 Occ=1.000000D+00 E=-3.622487D-01 + MO Center= -2.2D-17, 3.3D-17, 2.9D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.692551 1 N py 4 -0.359387 1 N px + 8 0.295200 1 N py 7 -0.153189 1 N px + + Vector 5 Occ=1.000000D+00 E=-3.622487D-01 + MO Center= 7.1D-17, 4.2D-17, 3.3D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.622457 1 N px 5 0.376088 1 N py + 6 -0.306966 1 N pz 7 0.265323 1 N px + 8 0.160308 1 N py + + Vector 6 Occ=0.000000D+00 E= 4.376077D-01 + MO Center= 1.6D-16, 1.0D-16, 4.9D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.000858 1 N px 4 -0.762138 1 N px + 8 0.402544 1 N py 5 -0.306531 1 N py + 9 0.223394 1 N pz 6 -0.170111 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.376077D-01 + MO Center= -4.2D-16, 1.2D-16, 1.8D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.065976 1 N pz 6 -0.811725 1 N pz + 7 -0.267939 1 N px 4 0.204032 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.376077D-01 + MO Center= 2.6D-16, -7.4D-16, 9.7D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.022768 1 N py 5 -0.778822 1 N py + 7 -0.374373 1 N px 4 0.285079 1 N px + 9 -0.165693 1 N pz + + Vector 9 Occ=0.000000D+00 E= 5.304942D-01 + MO Center= -1.4D-16, 5.4D-16, -1.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.983951 1 N s 2 -1.282054 1 N s + 10 -0.308651 1 N dxx 13 -0.308651 1 N dyy + 15 -0.308651 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.433995D+00 + MO Center= 2.8D-17, 5.6D-17, -9.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.946249 1 N dzz 10 -0.583100 1 N dxx + 14 -0.484938 1 N dyz 13 -0.363149 1 N dyy + 12 0.169163 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.433995D+00 + MO Center= 1.2D-16, -3.3D-16, -9.9D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.903422 1 N dyz 13 -0.773407 1 N dyy + 12 -0.518450 1 N dxz 10 0.486461 1 N dxx + 15 0.286946 1 N dzz 11 0.284178 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.433995D+00 + MO Center= -1.6D-17, 3.3D-17, -9.4D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.591364 1 N dxz 11 0.493765 1 N dxy + 14 0.394958 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.433995D+00 + MO Center= 2.4D-17, -1.2D-16, -6.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.240399 1 N dyz 11 -0.927481 1 N dxy + 10 -0.433944 1 N dxx 13 0.298105 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.433995D+00 + MO Center= -6.9D-17, -2.0D-16, -9.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.346676 1 N dxy 14 0.504068 1 N dyz + 10 -0.467005 1 N dxx 13 0.405173 1 N dyy + 12 -0.400270 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.766626D+00 + MO Center= -2.7D-17, -1.7D-18, 5.0D-18, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.659981 1 N s 10 -1.268481 1 N dxx + 13 -1.268481 1 N dyy 15 -1.268481 1 N dzz + 2 1.195600 1 N s 1 -0.433863 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.440451D+01 + MO Center= -4.5D-18, -4.5D-18, 1.8D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001437 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.135139D-01 + MO Center= -4.3D-17, 5.9D-18, -6.5D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.593024 1 N s 2 0.513255 1 N s + 1 -0.244366 1 N s + + Vector 3 Occ=0.000000D+00 E=-9.985645D-02 + MO Center= 2.3D-16, 8.6D-17, 1.1D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.527252 1 N px 7 0.438200 1 N px + 5 0.312807 1 N py 8 0.259975 1 N py + + Vector 4 Occ=0.000000D+00 E=-9.985645D-02 + MO Center= -2.8D-18, 1.4D-17, 7.5D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.574126 1 N pz 9 0.477157 1 N pz + 4 -0.231332 1 N px 7 -0.192261 1 N px + + Vector 5 Occ=0.000000D+00 E=-9.985645D-02 + MO Center= 2.4D-17, -1.3D-16, 5.3D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.534123 1 N py 8 0.443911 1 N py + 4 -0.256880 1 N px 6 -0.214993 1 N pz + 7 -0.213494 1 N px 9 -0.178681 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.234942D-01 + MO Center= -1.5D-15, -9.6D-16, -8.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.770903 1 N px 4 0.724476 1 N px + 8 -0.497903 1 N py 5 0.467917 1 N py + 9 -0.458385 1 N pz 6 0.430779 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.234942D-01 + MO Center= -6.9D-17, 3.2D-17, 8.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.749535 1 N pz 6 0.704395 1 N pz + 7 0.635626 1 N px 4 -0.597346 1 N px + 8 -0.294095 1 N py 5 0.276383 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.234942D-01 + MO Center= -1.0D-15, 3.8D-15, -2.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.847299 1 N py 5 0.796271 1 N py + 9 0.529524 1 N pz 6 -0.497634 1 N pz + 7 0.232386 1 N px 4 -0.218391 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.707939D-01 + MO Center= 2.6D-15, -3.0D-15, 2.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.994806 1 N s 2 -1.284730 1 N s + 10 -0.344127 1 N dxx 13 -0.344127 1 N dyy + 15 -0.344127 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.579271D+00 + MO Center= -4.0D-17, 4.3D-17, -5.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.902124 1 N dzz 12 -0.566975 1 N dxz + 10 -0.507247 1 N dxx 14 -0.421071 1 N dyz + 13 -0.394877 1 N dyy 11 0.217096 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.579271D+00 + MO Center= -5.7D-17, 1.3D-17, -2.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.613257 1 N dxz 14 -0.416593 1 N dyz + 15 0.271527 1 N dzz 10 -0.161423 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.579271D+00 + MO Center= -4.2D-17, -1.6D-17, -4.3D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.895247 1 N dyy 10 0.828873 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.579271D+00 + MO Center= -1.6D-17, 7.0D-17, -1.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.465497 1 N dxy 14 0.886186 1 N dyz + 12 0.203876 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.579271D+00 + MO Center= 4.0D-17, -2.6D-16, -2.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.362891 1 N dyz 11 -0.892921 1 N dxy + 15 0.321683 1 N dzz 12 0.185411 1 N dxz + 10 -0.170867 1 N dxx 13 -0.150816 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.895671D+00 + MO Center= 2.8D-18, -1.4D-17, 1.6D-17, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.607318 1 N s 10 -1.259300 1 N dxx + 13 -1.259300 1 N dyy 15 -1.259300 1 N dzz + 2 1.235115 1 N s 1 -0.434373 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 8 9 10 + overlap 1.000 0.998 0.676 0.864 0.793 0.936 0.864 0.907 0.997 0.895 + + + alpha 11 12 13 14 15 + beta 12 11 14 13 15 + overlap 0.711 0.795 0.894 0.752 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7544 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.16E-4 2.19E-4 2.21E-4 4.43E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.80E-2 7.95E-2 8.20E-2 8.06E-2 8.06E-2 8.06E-2 1.61E-2 0.0 0.0 0.0 +dft:xcrho 25 42 60 8.00E-3 9.50E-3 1.20E-2 9.80E-3 9.83E-3 9.86E-3 1.64E-4 0.0 0.0 0.0 +dft:tabcd 25 42 60 1.10E-2 1.20E-2 1.30E-2 1.23E-2 1.24E-2 1.25E-2 2.09E-4 0.0 0.0 0.0 +dft:ebf 25 42 60 6.00E-3 7.00E-3 8.00E-3 5.91E-3 6.13E-3 6.24E-3 1.04E-4 0.0 0.0 0.0 +dft:excf 25 42 60 3.30E-2 3.45E-2 3.60E-2 3.27E-2 3.38E-2 3.49E-2 5.81E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.21E-4 5.22E-4 5.23E-4 4.76E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.80E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.02E-4 9.03E-4 9.04E-4 9.04E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.20E-3 3.20E-3 3.20E-3 6.39E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.80E-2 7.95E-2 8.20E-2 8.12E-2 8.12E-2 8.12E-2 1.62E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 0.0 0.0 1.89E-3 1.94E-3 1.96E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.75E-3 5.00E-3 5.03E-3 5.05E-3 5.05E-3 5.05E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.420000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 0.580000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F T 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + BB1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.420 + Becke 1988 Exchange Functional 0.580 + B95 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 9.6 + Time prior to 1st pass: 9.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5309061064 -5.45D+01 2.89D-02 1.17D-01 9.6 + 2.67D-03 2.87D-03 + d= 0,ls=0.0,diis 2 -54.5704688925 -3.96D-02 6.59D-03 1.51D-02 9.6 + 6.13D-03 1.60D-02 + d= 0,ls=0.0,diis 3 -54.5778985121 -7.43D-03 7.13D-04 4.34D-05 9.6 + 1.76D-03 3.40D-04 + d= 0,ls=0.0,diis 4 -54.5780673430 -1.69D-04 1.12D-04 1.47D-06 9.6 + 1.73D-04 2.27D-06 + d= 0,ls=0.0,diis 5 -54.5780691214 -1.78D-06 6.82D-06 8.28D-09 9.7 + 8.94D-07 2.07D-10 + d= 0,ls=0.0,diis 6 -54.5780691239 -2.46D-09 9.87D-08 1.33D-12 9.7 + 1.93D-08 3.08D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.578069123880 + One electron energy = -73.966974376001 + Coulomb energy = 26.155719018165 + Exchange-Corr. energy = -6.766813766044 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999434468 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.477419D+01 + MO Center= -1.0D-18, 3.9D-18, -5.3D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000361 1 N s + + Vector 2 Occ=1.000000D+00 E=-9.031012D-01 + MO Center= 1.6D-17, -4.3D-17, 2.9D-17, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.607137 1 N s 3 0.471417 1 N s + 1 -0.252558 1 N s + + Vector 3 Occ=1.000000D+00 E=-4.139075D-01 + MO Center= -2.2D-17, 2.6D-17, 1.4D-19, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.721530 1 N px 7 0.309513 1 N px + 5 -0.290949 1 N py + + Vector 4 Occ=1.000000D+00 E=-4.139075D-01 + MO Center= 2.7D-17, -6.0D-18, -4.2D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.645150 1 N pz 5 -0.447639 1 N py + 9 0.276749 1 N pz 8 -0.192023 1 N py + + Vector 5 Occ=1.000000D+00 E=-4.139075D-01 + MO Center= -2.2D-17, 5.0D-17, 1.7D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.579782 1 N py 6 0.434784 1 N pz + 4 0.309831 1 N px 8 0.248708 1 N py + 9 0.186508 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.694637D-01 + MO Center= 8.4D-16, 5.0D-17, 1.3D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.088283 1 N px 4 -0.830228 1 N px + + Vector 7 Occ=0.000000D+00 E= 4.694637D-01 + MO Center= -9.9D-17, 9.2D-16, 4.0D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.988428 1 N py 5 -0.754051 1 N py + 9 0.465357 1 N pz 6 -0.355011 1 N pz + + Vector 8 Occ=0.000000D+00 E= 4.694637D-01 + MO Center= -4.7D-17, -1.2D-16, 2.8D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.987278 1 N pz 6 -0.753173 1 N pz + 8 -0.478191 1 N py 5 0.364802 1 N py + + Vector 9 Occ=0.000000D+00 E= 5.599524D-01 + MO Center= -7.4D-16, -7.7D-16, -7.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.996473 1 N s 2 -1.272741 1 N s + 10 -0.317940 1 N dxx 13 -0.317940 1 N dyy + 15 -0.317940 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.492918D+00 + MO Center= 4.3D-17, 3.9D-17, -2.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.949265 1 N dzz 13 -0.710655 1 N dyy + 10 -0.238611 1 N dxx 12 0.226685 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.492918D+00 + MO Center= 4.9D-17, -8.8D-17, -7.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.591342 1 N dxz 13 0.337775 1 N dyy + 10 -0.316390 1 N dxx 11 0.191342 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.492918D+00 + MO Center= 1.6D-18, -7.9D-17, 1.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.686325 1 N dyz 11 0.326047 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.492918D+00 + MO Center= -5.5D-17, 2.1D-17, -2.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.862846 1 N dxy 10 -0.751641 1 N dxx + 12 -0.622245 1 N dxz 13 0.513245 1 N dyy + 14 -0.312845 1 N dyz 15 0.238397 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.492918D+00 + MO Center= -1.0D-16, 1.0D-16, 2.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.453398 1 N dxy 10 0.515308 1 N dxx + 13 -0.342709 1 N dyy 14 -0.185627 1 N dyz + 15 -0.172600 1 N dzz 12 0.166166 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.842953D+00 + MO Center= 2.1D-17, -5.9D-18, -1.0D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.645078 1 N s 10 -1.266183 1 N dxx + 13 -1.266183 1 N dyy 15 -1.266183 1 N dzz + 2 1.204573 1 N s 1 -0.432850 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.470800D+01 + MO Center= 9.7D-18, 2.0D-17, 7.5D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002312 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.560149D-01 + MO Center= -7.9D-17, -3.7D-18, 5.9D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.565827 1 N s 2 0.523725 1 N s + 1 -0.242054 1 N s + + Vector 3 Occ=0.000000D+00 E=-4.462501D-02 + MO Center= -4.5D-17, 1.1D-17, -2.7D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.603222 1 N px 7 0.543641 1 N px + + Vector 4 Occ=0.000000D+00 E=-4.462501D-02 + MO Center= -4.2D-17, -8.1D-17, -1.1D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.501770 1 N pz 9 0.452209 1 N pz + 5 0.337006 1 N py 8 0.303720 1 N py + + Vector 5 Occ=0.000000D+00 E=-4.462501D-02 + MO Center= 4.6D-17, 2.9D-17, -3.4D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.501293 1 N py 8 0.451779 1 N py + 6 -0.341571 1 N pz 9 -0.307833 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.875908D-01 + MO Center= 1.8D-16, 9.3D-18, -2.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.793731 1 N pz 6 0.766448 1 N pz + 7 0.627486 1 N px 4 -0.605918 1 N px + + Vector 7 Occ=0.000000D+00 E= 5.875908D-01 + MO Center= 1.5D-15, -4.1D-16, 1.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.784874 1 N px 4 0.757896 1 N px + 9 -0.605890 1 N pz 6 0.585065 1 N pz + 8 0.209019 1 N py 5 -0.201835 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.875908D-01 + MO Center= 2.1D-16, 1.6D-15, 2.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.989979 1 N py 5 0.955951 1 N py + 9 -0.172358 1 N pz 6 0.166433 1 N pz + + Vector 9 Occ=0.000000D+00 E= 6.309900D-01 + MO Center= -1.9D-15, -1.1D-15, -9.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.001671 1 N s 2 -1.278641 1 N s + 10 -0.344495 1 N dxx 13 -0.344495 1 N dyy + 15 -0.344495 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.628780D+00 + MO Center= 4.5D-17, 2.4D-17, -4.8D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.684520 1 N dxy 14 -0.191834 1 N dyz + 10 0.175138 1 N dxx 15 -0.150726 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.628780D+00 + MO Center= -2.8D-17, -4.7D-17, 4.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.516227 1 N dxz 14 0.802554 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.628780D+00 + MO Center= -1.4D-16, -9.6D-17, 1.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.094196 1 N dyz 12 -0.713852 1 N dxz + 13 -0.611300 1 N dyy 10 0.509615 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.628780D+00 + MO Center= 8.3D-19, -1.9D-16, -1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.059072 1 N dyz 13 0.729163 1 N dyy + 10 -0.504908 1 N dxx 12 -0.385247 1 N dxz + 11 0.236953 1 N dxy 15 -0.224255 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.628780D+00 + MO Center= 1.5D-16, -1.1D-16, -5.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.951731 1 N dzz 10 -0.673825 1 N dxx + 11 0.316581 1 N dxy 13 -0.277906 1 N dyy + 12 -0.159502 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.956185D+00 + MO Center= -3.5D-17, 5.7D-18, -2.0D-18, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.608582 1 N s 10 -1.259217 1 N dxx + 13 -1.259217 1 N dyy 15 -1.259217 1 N dzz + 2 1.237024 1 N s 1 -0.434038 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 7 8 6 9 14 + overlap 1.000 0.998 0.939 0.916 0.887 0.813 0.915 0.765 0.998 0.830 + + + alpha 11 12 13 14 15 + beta 11 13 14 10 15 + overlap 0.756 0.649 0.516 0.918 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7532 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.66E-4 2.69E-4 2.75E-4 4.59E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.87E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 9.00E-2 9.32E-2 9.60E-2 9.62E-2 9.62E-2 9.62E-2 1.60E-2 0.0 0.0 0.0 +dft:xcrho 36 51 66 2.40E-2 2.72E-2 2.90E-2 2.59E-2 2.68E-2 2.75E-2 4.17E-4 0.0 0.0 0.0 +dft:tabcd 36 51 66 1.40E-2 1.57E-2 1.90E-2 1.77E-2 1.81E-2 1.87E-2 2.84E-4 0.0 0.0 0.0 +dft:ebf 36 51 66 6.00E-3 7.25E-3 9.00E-3 7.07E-3 7.36E-3 7.79E-3 1.18E-4 0.0 0.0 0.0 +dft:excf 36 51 66 2.10E-2 2.20E-2 2.40E-2 1.92E-2 2.03E-2 2.15E-2 3.26E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 6.59E-4 6.60E-4 6.60E-4 5.08E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.20E-5 4.37E-5 4.72E-5 7.87E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.08E-3 1.08E-3 1.08E-3 8.99E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 3.81E-3 3.81E-3 3.81E-3 6.36E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 9.20E-2 9.52E-2 9.80E-2 9.69E-2 9.69E-2 9.69E-2 1.62E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 7.50E-4 1.00E-3 2.25E-3 2.32E-3 2.35E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 5.00E-3 4.85E-3 4.86E-3 4.87E-3 4.87E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.500000 + 2 F F T F F 0.000000 0.500000 + 3 F F F F T 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 0.500000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Perdew 1991 LDA Correlation Functional 0.500 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 9.7 + Time prior to 1st pass: 9.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.2114387165 -5.42D+01 2.62D-02 1.12D-01 9.7 + 1.79D-03 3.94D-03 + d= 0,ls=0.0,diis 2 -54.2492813206 -3.78D-02 5.21D-03 1.00D-02 9.7 + 6.16D-03 1.40D-02 + d= 0,ls=0.0,diis 3 -54.2548101323 -5.53D-03 1.09D-03 1.32D-04 9.7 + 1.80D-03 3.22D-04 + d= 0,ls=0.0,diis 4 -54.2550430327 -2.33D-04 1.58D-04 1.83D-06 9.7 + 3.45D-04 9.67D-06 + d= 0,ls=0.0,diis 5 -54.2550484787 -5.45D-06 1.16D-05 2.46D-08 9.7 + 2.19D-06 2.63D-10 + d= 0,ls=0.0,diis 6 -54.2550484859 -7.22D-09 1.65D-07 3.33D-12 9.8 + 8.09D-08 6.56D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.255048485908 + One electron energy = -73.903738106090 + Coulomb energy = 26.077910538207 + Exchange-Corr. energy = -6.429220918026 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999421892 + + Total iterative time = 0.0s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.482581D+01 + MO Center= -2.6D-18, -4.9D-18, -2.4D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999149 1 N s + + Vector 2 Occ=1.000000D+00 E=-9.363455D-01 + MO Center= 4.9D-17, 1.4D-16, 9.0D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.600489 1 N s 3 0.475810 1 N s + 1 -0.253427 1 N s + + Vector 3 Occ=1.000000D+00 E=-4.366304D-01 + MO Center= -2.5D-16, -1.3D-16, -3.1D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.721285 1 N px 7 0.314003 1 N px + 5 0.299664 1 N py + + Vector 4 Occ=1.000000D+00 E=-4.366304D-01 + MO Center= 1.1D-16, -7.5D-17, -7.2D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.781050 1 N pz 9 0.340021 1 N pz + + Vector 5 Occ=1.000000D+00 E=-4.366304D-01 + MO Center= -2.1D-17, -1.9D-16, 2.3D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.725029 1 N py 8 0.315633 1 N py + 4 -0.301611 1 N px + + Vector 6 Occ=0.000000D+00 E= 4.840885D-01 + MO Center= 2.0D-16, 1.2D-16, 5.7D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.026450 1 N pz 6 -0.786398 1 N pz + 7 0.337635 1 N px 4 -0.258673 1 N px + 8 0.205947 1 N py 5 -0.157783 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.840885D-01 + MO Center= 6.1D-16, -3.2D-16, -6.6D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.958130 1 N px 4 -0.734056 1 N px + 8 -0.495424 1 N py 5 0.379561 1 N py + 9 -0.215760 1 N pz 6 0.165301 1 N pz + + Vector 8 Occ=0.000000D+00 E= 4.840885D-01 + MO Center= 5.3D-16, 1.2D-15, -4.0D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.960288 1 N py 5 -0.735709 1 N py + 7 0.421901 1 N px 9 -0.331450 1 N pz + 4 -0.323232 1 N px 6 0.253935 1 N pz + + Vector 9 Occ=0.000000D+00 E= 5.758518D-01 + MO Center= -1.5D-15, -1.2D-15, -2.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.002350 1 N s 2 -1.269328 1 N s + 10 -0.323808 1 N dxx 13 -0.323808 1 N dyy + 15 -0.323808 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.529539D+00 + MO Center= -5.2D-17, -7.1D-17, -2.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.987721 1 N dzz 10 -0.514204 1 N dxx + 13 -0.473517 1 N dyy 12 0.189936 1 N dxz + 14 -0.185250 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.529539D+00 + MO Center= 1.3D-17, -1.9D-16, 8.5D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.860560 1 N dyy 10 0.801436 1 N dxx + 14 0.388185 1 N dyz 11 -0.235572 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.529539D+00 + MO Center= -4.3D-17, -2.0D-16, -2.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.564959 1 N dyz 11 0.534532 1 N dxy + 12 -0.345547 1 N dxz 10 -0.220434 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.529539D+00 + MO Center= 5.9D-17, -1.2D-17, -3.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.237588 1 N dxz 11 1.164278 1 N dxy + 10 0.192251 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.529539D+00 + MO Center= -6.3D-17, 2.6D-17, 9.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.141080 1 N dxy 12 -1.136572 1 N dxz + 14 -0.603354 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.900189D+00 + MO Center= 1.8D-17, 2.8D-17, 7.1D-18, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.636659 1 N s 10 -1.264697 1 N dxx + 13 -1.264697 1 N dyy 15 -1.264697 1 N dzz + 2 1.211478 1 N s 1 -0.435176 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.474468D+01 + MO Center= 4.5D-18, 2.1D-17, 9.4D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001505 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.447689D-01 + MO Center= 3.1D-17, -4.1D-17, 7.6D-18, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.579732 1 N s 2 0.512268 1 N s + 1 -0.242228 1 N s + + Vector 3 Occ=0.000000D+00 E=-2.412903D-03 + MO Center= -3.8D-17, 1.4D-17, -7.7D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.562688 1 N px 4 0.556241 1 N px + + Vector 4 Occ=0.000000D+00 E=-2.412903D-03 + MO Center= 1.3D-17, 9.1D-19, -4.6D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.562773 1 N pz 6 0.556326 1 N pz + + Vector 5 Occ=0.000000D+00 E=-2.412903D-03 + MO Center= 1.4D-17, 6.5D-18, 2.5D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.563489 1 N py 5 0.557034 1 N py + + Vector 6 Occ=0.000000D+00 E= 6.280982D-01 + MO Center= 1.2D-15, 4.1D-17, 1.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.774309 1 N pz 9 -0.771312 1 N pz + 4 0.629716 1 N px 7 -0.627278 1 N px + + Vector 7 Occ=0.000000D+00 E= 6.280982D-01 + MO Center= 7.8D-16, -2.1D-16, -6.3D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.761253 1 N px 7 -0.758306 1 N px + 6 -0.613410 1 N pz 9 0.611036 1 N pz + 5 -0.201974 1 N py 8 0.201192 1 N py + + Vector 8 Occ=0.000000D+00 E= 6.280982D-01 + MO Center= 1.8D-16, 1.2D-15, -1.8D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.977396 1 N py 8 -0.973613 1 N py + + Vector 9 Occ=0.000000D+00 E= 6.645133D-01 + MO Center= -2.2D-15, -1.1D-15, -4.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.007772 1 N s 2 -1.274496 1 N s + 10 -0.352812 1 N dxx 13 -0.352812 1 N dyy + 15 -0.352812 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.693883D+00 + MO Center= -2.8D-18, -1.3D-17, -4.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.264214 1 N dxz 10 0.595967 1 N dxx + 14 -0.499875 1 N dyz 15 -0.430867 1 N dzz + 13 -0.165100 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.693883D+00 + MO Center= -9.8D-17, -5.4D-17, 1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.021514 1 N dxz 15 0.754383 1 N dzz + 10 -0.589124 1 N dxx 11 -0.258525 1 N dxy + 13 -0.165260 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.693883D+00 + MO Center= 2.6D-18, 1.1D-16, -5.1D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.666409 1 N dxy 13 -0.233029 1 N dyy + 12 0.192239 1 N dxz 15 0.158287 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.693883D+00 + MO Center= -3.1D-17, -1.1D-16, 1.1D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.398523 1 N dyz 12 0.527240 1 N dxz + 13 0.480121 1 N dyy 15 -0.374579 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.693883D+00 + MO Center= 7.0D-17, 1.6D-16, -2.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.880504 1 N dyz 13 0.812781 1 N dyy + 10 -0.530123 1 N dxx 11 0.371888 1 N dxy + 15 -0.282657 1 N dzz 12 0.208168 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 3.027917D+00 + MO Center= -3.2D-19, 1.5D-17, -8.5D-19, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.595987 1 N s 10 -1.256919 1 N dxx + 13 -1.256919 1 N dyy 15 -1.256919 1 N dzz + 2 1.246078 1 N s 1 -0.435855 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 11 + overlap 1.000 0.998 0.788 0.931 0.801 0.898 0.853 0.929 0.998 0.809 + + + alpha 11 12 13 14 15 + beta 14 13 12 12 15 + overlap 0.914 0.701 0.740 0.560 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7537 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.58E-4 2.60E-4 2.61E-4 4.36E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.85E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 3.10E-2 3.32E-2 3.60E-2 3.70E-2 3.70E-2 3.70E-2 6.17E-3 0.0 0.0 0.0 +dft:xcrho 36 51 60 7.00E-3 8.00E-3 9.00E-3 5.24E-3 5.41E-3 5.83E-3 9.71E-5 0.0 0.0 0.0 +dft:tabcd 36 51 60 3.00E-3 4.25E-3 6.00E-3 3.58E-3 4.02E-3 4.81E-3 8.02E-5 0.0 0.0 0.0 +dft:ebf 36 51 60 0.0 1.00E-3 2.00E-3 2.43E-3 2.52E-3 2.73E-3 4.54E-5 0.0 0.0 0.0 +dft:excf 36 51 60 9.99E-4 2.50E-3 5.00E-3 4.66E-3 4.85E-3 5.39E-3 8.98E-5 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 6.07E-4 6.07E-4 6.08E-4 4.68E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.39E-5 4.56E-5 4.89E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.50E-3 3.00E-3 1.08E-3 1.08E-3 1.08E-3 8.99E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 5.00E-3 3.76E-3 3.76E-3 3.76E-3 6.27E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 3.10E-2 3.32E-2 3.60E-2 3.77E-2 3.77E-2 3.77E-2 6.29E-3 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.50E-3 4.00E-3 2.24E-3 2.32E-3 2.36E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 5.00E-3 4.82E-3 4.83E-3 4.84E-3 4.84E-3 0.0 0.0 0.0 +dft:scf 1 1 1 6.00E-2 6.50E-2 7.00E-2 7.03E-2 7.03E-2 7.03E-2 7.03E-2 0.0 0.0 0.0 +dft:total 1 1 1 6.60E-2 7.15E-2 7.70E-2 7.80E-2 7.80E-2 7.80E-2 7.80E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.500000 + 2 T T T F F 1.000000 0.500000 + 3 F F F T F 0.000000 0.500000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F T 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Becke 1988 Exchange Functional 0.500 non-local + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 9.8 + Time prior to 1st pass: 9.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5337039050 -5.45D+01 2.75D-02 1.16D-01 9.8 + 2.80D-03 3.92D-03 + d= 0,ls=0.0,diis 2 -54.5740464670 -4.03D-02 5.65D-03 1.18D-02 9.8 + 6.00D-03 1.41D-02 + d= 0,ls=0.0,diis 3 -54.5800719226 -6.03D-03 7.94D-04 6.18D-05 9.8 + 1.63D-03 2.87D-04 + d= 0,ls=0.0,diis 4 -54.5802293401 -1.57D-04 9.39D-05 1.06D-06 9.8 + 1.51D-04 2.00D-06 + d= 0,ls=0.0,diis 5 -54.5802306995 -1.36D-06 7.09D-06 9.36D-09 9.8 + 9.58D-07 2.78D-10 + d= 0,ls=0.0,diis 6 -54.5802307023 -2.78D-09 1.50D-07 3.68D-12 9.9 + 6.95D-08 9.53D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.580230702256 + One electron energy = -73.957687803554 + Coulomb energy = 26.144310564249 + Exchange-Corr. energy = -6.766853462952 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999428697 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.491542D+01 + MO Center= 2.9D-18, 4.5D-18, -2.0D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000271 1 N s + + Vector 2 Occ=1.000000D+00 E=-9.420984D-01 + MO Center= -2.3D-16, -1.7D-16, 1.7D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.607247 1 N s 3 0.473186 1 N s + 1 -0.253132 1 N s + + Vector 3 Occ=1.000000D+00 E=-4.375662D-01 + MO Center= 2.1D-16, 1.4D-17, -8.2D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.757674 1 N px 7 0.327232 1 N px + 6 -0.201902 1 N pz + + Vector 4 Occ=1.000000D+00 E=-4.375662D-01 + MO Center= -8.5D-18, 8.6D-17, 1.7D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.705371 1 N py 6 0.316945 1 N pz + 8 0.304643 1 N py + + Vector 5 Occ=1.000000D+00 E=-4.375662D-01 + MO Center= 1.6D-16, -7.1D-17, -6.9D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.691288 1 N pz 5 -0.342471 1 N py + 9 0.298560 1 N pz 4 0.154700 1 N px + + Vector 6 Occ=0.000000D+00 E= 4.824477D-01 + MO Center= 1.6D-15, -3.6D-16, -5.6D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.023922 1 N px 4 -0.782659 1 N px + 9 -0.341909 1 N pz 6 0.261346 1 N pz + 8 -0.214664 1 N py 5 0.164083 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.824477D-01 + MO Center= -1.2D-16, -5.6D-16, 5.4D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.079389 1 N py 5 -0.825057 1 N py + 7 0.208572 1 N px 4 -0.159427 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.824477D-01 + MO Center= -2.5D-16, 7.4D-17, -7.2D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.044835 1 N pz 6 -0.798645 1 N pz + 7 0.345659 1 N px 4 -0.264212 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.745876D-01 + MO Center= -1.4D-15, 7.7D-16, 1.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.002239 1 N s 2 -1.268614 1 N s + 10 -0.322546 1 N dxx 13 -0.322546 1 N dyy + 15 -0.322546 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.530190D+00 + MO Center= -5.3D-17, -9.3D-17, -9.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.983168 1 N dzz 10 -0.545801 1 N dxx + 13 -0.437366 1 N dyy 12 0.219265 1 N dxz + 14 -0.199048 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.530190D+00 + MO Center= 4.0D-17, -1.4D-16, 1.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.288607 1 N dyz 12 -0.809873 1 N dxz + 11 -0.710821 1 N dxy 13 -0.240909 1 N dyy + 15 0.152936 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.530190D+00 + MO Center= -1.2D-17, -5.3D-18, 4.2D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.849474 1 N dxy 13 -0.768678 1 N dyy + 10 0.692319 1 N dxx 12 -0.327840 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.530190D+00 + MO Center= 7.3D-17, 8.2D-17, -1.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.375213 1 N dxz 14 0.981373 1 N dyz + 11 0.302192 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.530190D+00 + MO Center= 3.3D-16, -5.1D-17, 3.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.296580 1 N dxy 14 0.563796 1 N dyz + 12 -0.545287 1 N dxz 10 -0.446004 1 N dxx + 13 0.386493 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.891762D+00 + MO Center= -1.4D-17, -8.6D-18, -5.1D-18, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.637546 1 N s 10 -1.265020 1 N dxx + 13 -1.265020 1 N dyy 15 -1.265020 1 N dzz + 2 1.208863 1 N s 1 -0.432849 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.484570D+01 + MO Center= 6.6D-19, -8.9D-18, 3.3D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002156 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.816556D-01 + MO Center= 6.8D-17, 1.9D-16, 1.0D-16, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.571627 1 N s 2 0.526524 1 N s + 1 -0.243510 1 N s + + Vector 3 Occ=0.000000D+00 E=-3.313552D-02 + MO Center= -3.3D-17, -2.5D-17, -6.1D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.480912 1 N px 7 0.464487 1 N px + 6 -0.334453 1 N pz 9 -0.323030 1 N pz + + Vector 4 Occ=0.000000D+00 E=-3.313552D-02 + MO Center= 5.2D-17, -5.8D-17, -1.5D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.436184 1 N pz 9 0.421287 1 N pz + 4 0.327117 1 N px 7 0.315944 1 N px + 5 -0.220372 1 N py 8 -0.212845 1 N py + + Vector 5 Occ=0.000000D+00 E=-3.313552D-02 + MO Center= -3.0D-18, -1.5D-16, -9.9D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.542744 1 N py 8 0.524207 1 N py + 6 0.209069 1 N pz 9 0.201929 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.933829D-01 + MO Center= -2.4D-15, -2.3D-15, 6.8D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.705965 1 N px 4 0.697756 1 N px + 8 -0.683237 1 N py 5 0.675293 1 N py + 9 0.197665 1 N pz 6 -0.195367 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.933829D-01 + MO Center= -9.7D-16, 1.0D-15, 1.2D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.729524 1 N py 5 -0.721041 1 N py + 7 -0.681423 1 N px 4 0.673500 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.933829D-01 + MO Center= -2.7D-16, -9.7D-17, -1.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.978505 1 N pz 6 0.967127 1 N pz + 7 -0.203831 1 N px 4 0.201461 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.346120D-01 + MO Center= 3.7D-15, 1.3D-15, 3.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.007230 1 N s 2 -1.274400 1 N s + 10 -0.349121 1 N dxx 13 -0.349121 1 N dyy + 15 -0.349121 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.666383D+00 + MO Center= -1.8D-16, 4.1D-18, -1.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.891482 1 N dzz 10 -0.572932 1 N dxx + 12 0.539389 1 N dxz 11 -0.447483 1 N dxy + 13 -0.318550 1 N dyy 14 -0.244718 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.666383D+00 + MO Center= 1.1D-17, 3.6D-17, 4.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.464459 1 N dyz 11 0.698946 1 N dxy + 13 -0.303082 1 N dyy 15 0.296909 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.666383D+00 + MO Center= -3.8D-16, -2.9D-17, -3.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.426935 1 N dxz 11 -0.523345 1 N dxy + 10 0.411820 1 N dxx 14 0.392238 1 N dyz + 15 -0.288568 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.666383D+00 + MO Center= 5.3D-17, -1.8D-16, -6.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.764696 1 N dxy 13 0.752995 1 N dyy + 12 0.696486 1 N dxz 10 -0.614685 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.666383D+00 + MO Center= 1.5D-16, -3.8D-16, -5.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.205232 1 N dxy 14 -0.799633 1 N dyz + 13 -0.473787 1 N dyy 12 0.425551 1 N dxz + 10 0.352529 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 2.984577D+00 + MO Center= 9.2D-18, 2.6D-17, 7.9D-18, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.599580 1 N s 10 -1.257938 1 N dxx + 13 -1.257938 1 N dyy 15 -1.257938 1 N dzz + 2 1.240212 1 N s 1 -0.433715 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 7 6 8 9 10 + overlap 1.000 0.998 0.905 0.975 0.903 0.783 0.793 0.967 0.998 0.945 + + + alpha 11 12 13 14 15 + beta 14 14 12 13 15 + overlap 0.635 0.743 0.778 0.584 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7532 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.62E-4 2.63E-4 2.65E-4 4.42E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.87E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 6 6 6 6.20E-2 6.37E-2 6.50E-2 6.50E-2 6.50E-2 6.50E-2 1.08E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 4.00E-3 8.25E-3 1.20E-2 1.15E-2 1.18E-2 1.24E-2 2.07E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.20E-2 1.60E-2 2.30E-2 1.46E-2 1.50E-2 1.58E-2 2.64E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 6.00E-3 7.25E-3 8.00E-3 7.06E-3 7.38E-3 7.86E-3 1.31E-4 0.0 0.0 0.0 +dft:excf 36 51 60 4.00E-3 7.75E-3 1.00E-2 7.00E-3 7.32E-3 7.88E-3 1.31E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.13E-4 6.14E-4 6.15E-4 4.73E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.20E-5 4.42E-5 4.70E-5 7.83E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.07E-3 1.07E-3 1.08E-3 8.96E-5 0.0 0.0 0.0 +dft:diis 6 6 6 1.00E-3 1.00E-3 1.00E-3 3.79E-3 3.79E-3 3.79E-3 6.32E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 6.20E-2 6.37E-2 6.50E-2 6.57E-2 6.57E-2 6.57E-2 1.09E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.75E-3 4.00E-3 2.28E-3 2.35E-3 2.38E-3 2.61E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.00E-3 5.00E-3 4.83E-3 4.85E-3 4.85E-3 4.85E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.00E-2 9.30E-2 9.50E-2 9.86E-2 9.86E-2 9.86E-2 9.86E-2 0.0 0.0 0.0 +dft:total 1 1 1 9.60E-2 9.85E-2 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.06D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 1.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F T 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 T T F F F 1.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + BOP Method XC Functional + Becke 1988 Exchange Functional 1.000 + OP_Becke88 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 9.9 + Time prior to 1st pass: 9.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5360813578 -5.45D+01 3.61D-02 1.26D-01 9.9 + 2.53D-03 7.55D-03 + d= 0,ls=0.0,diis 2 -54.5585744379 -2.25D-02 1.46D-02 5.44D-02 9.9 + 7.40D-03 2.60D-02 + d= 0,ls=0.0,diis 3 -54.5815248817 -2.30D-02 6.42D-04 7.87D-05 9.9 + 5.35D-04 3.86D-05 + d= 0,ls=0.0,diis 4 -54.5815660325 -4.12D-05 5.15D-06 1.30D-07 9.9 + 8.99D-05 1.40D-06 + d= 0,ls=0.0,diis 5 -54.5815664509 -4.18D-07 1.06D-06 4.31D-10 9.9 + 7.75D-07 3.90D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.581566450902 + One electron energy = -73.921028499708 + Coulomb energy = 26.097026221597 + Exchange-Corr. energy = -6.757564172792 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999421661 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.413300D+01 + MO Center= -6.2D-18, 2.8D-18, -7.2D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999166 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.153779D-01 + MO Center= -3.0D-16, -4.7D-16, -5.7D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.602711 1 N s 3 0.488845 1 N s + 1 -0.254638 1 N s + + Vector 3 Occ=1.000000D+00 E=-2.937103D-01 + MO Center= -1.5D-16, -6.1D-17, 6.1D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.778041 1 N pz 9 0.338823 1 N pz + + Vector 4 Occ=1.000000D+00 E=-2.937103D-01 + MO Center= 1.8D-16, -1.3D-16, -1.0D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.734231 1 N px 7 0.319744 1 N px + 5 -0.257491 1 N py + + Vector 5 Occ=1.000000D+00 E=-2.937103D-01 + MO Center= 4.9D-17, 4.5D-16, -4.6D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.741246 1 N py 8 0.322799 1 N py + 4 0.258946 1 N px + + Vector 6 Occ=0.000000D+00 E= 3.877830D-01 + MO Center= 4.5D-16, -1.4D-15, -1.9D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.882604 1 N pz 6 -0.676257 1 N pz + 8 0.624620 1 N py 5 -0.478588 1 N py + 7 -0.202024 1 N px 4 0.154792 1 N px + + Vector 7 Occ=0.000000D+00 E= 3.877830D-01 + MO Center= -2.1D-15, 2.1D-16, -6.4D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.050149 1 N px 4 -0.804632 1 N px + 9 0.311507 1 N pz 6 -0.238679 1 N pz + + Vector 8 Occ=0.000000D+00 E= 3.877830D-01 + MO Center= 2.8D-16, 9.1D-16, -5.7D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.899834 1 N py 5 -0.689459 1 N py + 9 -0.577864 1 N pz 6 0.442764 1 N pz + 7 0.257538 1 N px 4 -0.197327 1 N px + + Vector 9 Occ=0.000000D+00 E= 4.834919D-01 + MO Center= 1.2D-15, 3.8D-16, 3.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.974607 1 N s 2 -1.290148 1 N s + 10 -0.303514 1 N dxx 13 -0.303514 1 N dyy + 15 -0.303514 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.382462D+00 + MO Center= -6.8D-17, -1.8D-16, 1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.588961 1 N dyz 11 -0.558637 1 N dxy + 15 0.212096 1 N dzz 13 -0.159979 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.382462D+00 + MO Center= 4.0D-17, -1.9D-17, -1.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.874068 1 N dzz 13 -0.752688 1 N dyy + 12 -0.403622 1 N dxz 11 0.279028 1 N dxy + 14 -0.262101 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.382462D+00 + MO Center= 1.5D-16, -1.3D-16, 1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.101624 1 N dxy 12 -0.884217 1 N dxz + 14 0.554962 1 N dyz 10 0.465657 1 N dxx + 15 -0.340175 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.382462D+00 + MO Center= 1.6D-16, -1.5D-16, -3.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.915013 1 N dxy 10 -0.815257 1 N dxx + 13 0.540857 1 N dyy 14 0.295598 1 N dyz + 15 0.274400 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.382462D+00 + MO Center= 2.2D-16, 8.8D-17, 9.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.424172 1 N dxz 11 0.747826 1 N dxy + 10 0.317916 1 N dxx 13 -0.315589 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.675625D+00 + MO Center= 1.8D-17, -5.6D-17, -2.1D-17, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.666254 1 N s 10 -1.269737 1 N dxx + 13 -1.269737 1 N dyy 15 -1.269737 1 N dzz + 2 1.188155 1 N s 1 -0.433603 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.407571D+01 + MO Center= 1.3D-18, -6.3D-20, 1.9D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000843 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.595062D-01 + MO Center= -3.5D-16, -8.8D-17, -3.3D-16, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.569928 1 N s 2 0.522226 1 N s + 1 -0.244683 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.485217D-01 + MO Center= -1.1D-16, 2.1D-17, 8.2D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.628478 1 N pz 9 0.419408 1 N pz + 4 -0.265168 1 N px 7 -0.176957 1 N px + + Vector 4 Occ=0.000000D+00 E=-1.485217D-01 + MO Center= 3.3D-16, 2.1D-17, 7.6D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.634964 1 N px 7 0.423736 1 N px + 6 0.256866 1 N pz 9 0.171417 1 N pz + + Vector 5 Occ=0.000000D+00 E=-1.485217D-01 + MO Center= -6.0D-17, 5.1D-17, -6.6D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.678254 1 N py 8 0.452625 1 N py + + Vector 6 Occ=0.000000D+00 E= 4.832245D-01 + MO Center= -2.8D-16, 8.5D-17, -4.2D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.877168 1 N pz 6 -0.766767 1 N pz + 7 0.558753 1 N px 4 -0.488428 1 N px + 8 -0.184300 1 N py 5 0.161104 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.832245D-01 + MO Center= -1.2D-15, -4.5D-16, 6.8D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.876428 1 N px 4 -0.766120 1 N px + 9 -0.489176 1 N pz 6 0.427608 1 N pz + 8 0.328901 1 N py 5 -0.287505 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.832245D-01 + MO Center= 1.1D-16, -5.8D-16, -1.8D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.986637 1 N py 5 -0.862458 1 N py + 9 0.326921 1 N pz 6 -0.285775 1 N pz + 7 -0.187790 1 N px 4 0.164154 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.651078D-01 + MO Center= 1.3D-15, 8.7D-16, -2.1D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.984196 1 N s 2 -1.292069 1 N s + 10 -0.331609 1 N dxx 13 -0.331609 1 N dyy + 15 -0.331609 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.505097D+00 + MO Center= 1.8D-16, -5.1D-18, 5.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.673748 1 N dxy 14 0.364539 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.505097D+00 + MO Center= 2.4D-16, 1.2D-16, 3.8D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.987946 1 N dxx 13 -0.579035 1 N dyy + 15 -0.408911 1 N dzz 14 -0.193573 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.505097D+00 + MO Center= 2.9D-18, 3.3D-16, -2.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.410999 1 N dyz 13 -0.467094 1 N dyy + 12 -0.412113 1 N dxz 15 0.413969 1 N dzz + 11 -0.233465 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.505097D+00 + MO Center= 1.5D-17, -3.7D-17, -1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.288973 1 N dxz 15 0.591468 1 N dzz + 13 -0.485445 1 N dyy 11 0.300303 1 N dxy + 14 -0.234314 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.505097D+00 + MO Center= 1.1D-18, 1.3D-16, 1.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.069834 1 N dxz 14 0.885336 1 N dyz + 15 -0.547177 1 N dzz 13 0.448238 1 N dyy + 11 -0.226755 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 2.818531D+00 + MO Center= 3.3D-17, 1.5D-17, 2.2D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.628666 1 N s 10 -1.262681 1 N dxx + 13 -1.262681 1 N dyy 15 -1.262681 1 N dzz + 2 1.223649 1 N s 1 -0.435263 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 8 6 7 9 12 + overlap 1.000 0.999 0.953 0.872 0.908 0.807 0.752 0.688 0.998 0.880 + + + alpha 11 12 13 14 15 + beta 14 10 11 13 15 + overlap 0.794 0.745 0.823 0.757 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7528 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.19E-4 2.22E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.00E-2 5.12E-2 5.40E-2 5.47E-2 5.47E-2 5.47E-2 1.09E-2 0.0 0.0 0.0 +dft:xcrho 30 42 60 7.00E-3 1.00E-2 1.30E-2 9.27E-3 9.84E-3 1.04E-2 1.73E-4 0.0 0.0 0.0 +dft:tabcd 30 42 60 1.00E-2 1.27E-2 1.50E-2 1.25E-2 1.29E-2 1.31E-2 2.18E-4 0.0 0.0 0.0 +dft:ebf 30 42 60 5.00E-3 8.50E-3 1.10E-2 5.95E-3 6.14E-3 6.48E-3 1.08E-4 0.0 0.0 0.0 +dft:excf 30 42 60 5.00E-3 6.00E-3 8.00E-3 6.70E-3 6.96E-3 7.30E-3 1.22E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.22E-4 5.23E-4 5.25E-4 4.77E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.69E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.75E-3 3.00E-3 9.18E-4 9.20E-4 9.23E-4 9.23E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.20E-3 3.20E-3 3.20E-3 6.40E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.00E-2 5.12E-2 5.40E-2 5.52E-2 5.52E-2 5.52E-2 1.10E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.00E-3 1.00E-3 1.88E-3 1.95E-3 1.97E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 2.25E-3 4.00E-3 4.91E-3 4.93E-3 4.94E-3 4.94E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.80E-2 8.07E-2 8.40E-2 8.69E-2 8.69E-2 8.69E-2 8.69E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.20E-2 8.77E-2 9.30E-2 9.42E-2 9.42E-2 9.42E-2 9.42E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.428000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 1.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F T 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.572000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.428 + mPW91 Exchange Functional 0.572 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 10.0 + Time prior to 1st pass: 10.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5375553779 -5.45D+01 2.78D-02 1.12D-01 10.0 + 2.96D-03 3.14D-03 + d= 0,ls=0.0,diis 2 -54.5761296169 -3.86D-02 6.03D-03 1.30D-02 10.0 + 5.78D-03 1.40D-02 + d= 0,ls=0.0,diis 3 -54.5824860190 -6.36D-03 7.10D-04 4.66D-05 10.0 + 1.58D-03 3.06D-04 + d= 0,ls=0.0,diis 4 -54.5826391567 -1.53D-04 1.11D-04 1.28D-06 10.0 + 2.04D-04 3.51D-06 + d= 0,ls=0.0,diis 5 -54.5826413845 -2.23D-06 7.60D-06 1.17D-08 10.0 + 1.69D-06 1.52D-10 + d= 0,ls=0.0,diis 6 -54.5826413878 -3.28D-09 1.37D-07 2.07D-12 10.1 + 5.25D-08 3.31D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.582641387801 + One electron energy = -73.955050668326 + Coulomb energy = 26.140501076542 + Exchange-Corr. energy = -6.768091796017 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999425566 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.479581D+01 + MO Center= -9.2D-18, -9.7D-19, -6.3D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000148 1 N s + + Vector 2 Occ=1.000000D+00 E=-9.223989D-01 + MO Center= -2.3D-16, -2.6D-16, -2.6D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.603613 1 N s 3 0.470385 1 N s + 1 -0.252156 1 N s + + Vector 3 Occ=1.000000D+00 E=-4.272256D-01 + MO Center= 1.1D-16, 1.9D-17, -2.1D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.678236 1 N px 7 0.293866 1 N px + 5 0.291488 1 N py 6 -0.270445 1 N pz + + Vector 4 Occ=1.000000D+00 E=-4.272256D-01 + MO Center= 2.4D-16, -1.3D-16, 4.8D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.703758 1 N pz 4 0.330612 1 N px + 9 0.304924 1 N pz + + Vector 5 Occ=1.000000D+00 E=-4.272256D-01 + MO Center= -1.8D-16, 3.4D-16, -2.7D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.720843 1 N py 8 0.312326 1 N py + 6 0.222920 1 N pz 4 -0.220910 1 N px + + Vector 6 Occ=0.000000D+00 E= 4.685509D-01 + MO Center= 3.8D-16, -3.9D-18, -2.2D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.955089 1 N px 4 -0.730723 1 N px + 9 -0.541435 1 N pz 6 0.414243 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.685509D-01 + MO Center= -1.8D-16, 3.4D-16, -2.8D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.736700 1 N py 9 -0.685226 1 N pz + 5 -0.563637 1 N py 6 0.524255 1 N pz + 7 -0.445621 1 N px 4 0.340938 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.685509D-01 + MO Center= -1.0D-15, -2.7D-15, -2.2D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.814014 1 N py 9 0.669443 1 N pz + 5 -0.622789 1 N py 6 -0.512180 1 N pz + 7 0.316333 1 N px 4 -0.242021 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.569405D-01 + MO Center= 6.4D-16, 2.2D-15, 2.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.996945 1 N s 2 -1.272657 1 N s + 10 -0.318676 1 N dxx 13 -0.318676 1 N dyy + 15 -0.318676 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.490250D+00 + MO Center= -1.9D-16, -1.9D-16, 2.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.525724 1 N dyz 10 0.394392 1 N dxx + 12 -0.324767 1 N dxz 11 -0.308695 1 N dxy + 15 -0.231709 1 N dzz 13 -0.162683 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.490250D+00 + MO Center= 4.2D-17, -1.1D-17, -1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.955799 1 N dzz 10 -0.564061 1 N dxx + 14 0.449990 1 N dyz 13 -0.391738 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.490250D+00 + MO Center= 2.3D-16, 1.2D-16, 6.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.338461 1 N dxz 13 -0.601660 1 N dyy + 10 0.473181 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.490250D+00 + MO Center= -3.3D-17, 1.9D-16, -5.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.645394 1 N dxy 12 -0.360982 1 N dxz + 13 -0.207749 1 N dyy 10 0.158474 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.490250D+00 + MO Center= 1.5D-16, 3.8D-17, -8.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.978996 1 N dxz 14 0.668683 1 N dyz + 13 0.644144 1 N dyy 10 -0.526570 1 N dxx + 11 0.427069 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 2.855099D+00 + MO Center= -3.0D-18, -3.2D-18, -1.4D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.644802 1 N s 10 -1.265988 1 N dxx + 13 -1.265988 1 N dyy 15 -1.265988 1 N dzz + 2 1.206430 1 N s 1 -0.433556 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.472329D+01 + MO Center= 2.4D-18, 1.1D-17, 5.8D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002220 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.592415D-01 + MO Center= 3.9D-16, 4.0D-16, 4.1D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.554779 1 N s 2 0.531264 1 N s + 1 -0.242675 1 N s + + Vector 3 Occ=0.000000D+00 E=-3.725718D-02 + MO Center= -4.0D-16, 1.2D-16, -6.1D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.590245 1 N px 7 0.524300 1 N px + 5 -0.151599 1 N py + + Vector 4 Occ=0.000000D+00 E=-3.725718D-02 + MO Center= -2.0D-16, -7.1D-16, -2.9D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.545125 1 N py 8 0.484222 1 N py + 6 0.252405 1 N pz 9 0.224205 1 N pz + + Vector 5 Occ=0.000000D+00 E=-3.725718D-02 + MO Center= -1.5D-17, 2.1D-16, 1.3D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.554674 1 N pz 9 0.492704 1 N pz + 5 -0.232971 1 N py 8 -0.206942 1 N py + + Vector 6 Occ=0.000000D+00 E= 5.972874D-01 + MO Center= 2.2D-16, -1.3D-15, 2.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.925870 1 N pz 6 0.889712 1 N pz + 8 0.411515 1 N py 5 -0.395444 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.972874D-01 + MO Center= -4.8D-16, 3.4D-15, 1.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.916574 1 N py 5 0.880779 1 N py + 9 -0.417274 1 N pz 6 0.400978 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.972874D-01 + MO Center= 2.9D-15, 4.3D-16, -3.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.004668 1 N px 4 0.965432 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.452249D-01 + MO Center= -2.5D-15, -2.4D-15, -4.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.005656 1 N s 2 -1.275027 1 N s + 10 -0.345114 1 N dxx 13 -0.345114 1 N dyy + 15 -0.345114 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.645016D+00 + MO Center= 8.7D-18, -1.7D-16, -1.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.844906 1 N dyy 15 -0.788246 1 N dzz + 14 0.360008 1 N dyz 11 0.339195 1 N dxy + 12 0.280223 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.645016D+00 + MO Center= 8.0D-17, 1.3D-16, 7.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.534758 1 N dxy 12 0.609455 1 N dxz + 13 -0.268866 1 N dyy 14 -0.217801 1 N dyz + 10 0.181278 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.645016D+00 + MO Center= 1.9D-16, -2.0D-16, -2.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.216912 1 N dyz 12 -0.856923 1 N dxz + 11 0.574320 1 N dxy 10 -0.354959 1 N dxx + 15 0.316202 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.645016D+00 + MO Center= -7.0D-17, -2.0D-17, -1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.256273 1 N dxz 14 1.047433 1 N dyz + 11 -0.444799 1 N dxy 13 -0.193778 1 N dyy + 15 0.156399 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.645016D+00 + MO Center= -2.3D-16, -5.4D-17, 1.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.914623 1 N dxx 14 0.494940 1 N dyz + 15 -0.496539 1 N dzz 12 -0.487342 1 N dxz + 13 -0.418083 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.977461D+00 + MO Center= -1.5D-17, -9.7D-18, 1.4D-17, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.607466 1 N s 10 -1.259047 1 N dxx + 13 -1.259047 1 N dyy 15 -1.259047 1 N dzz + 2 1.237542 1 N s 1 -0.434045 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 8 6 7 9 14 + overlap 1.000 0.999 0.696 0.777 0.864 0.857 0.851 0.864 0.999 0.671 + + + alpha 11 12 13 14 15 + beta 10 13 11 10 15 + overlap 0.672 0.643 0.817 0.664 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7525 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.62E-4 2.62E-4 2.64E-4 4.39E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 7.30E-2 7.40E-2 7.60E-2 7.80E-2 7.80E-2 7.80E-2 1.30E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 1.10E-2 1.22E-2 1.30E-2 1.15E-2 1.18E-2 1.23E-2 2.05E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.10E-2 1.42E-2 1.60E-2 1.48E-2 1.51E-2 1.56E-2 2.60E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 5.00E-3 8.50E-3 1.10E-2 7.16E-3 7.36E-3 7.64E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 36 51 60 1.80E-2 2.00E-2 2.20E-2 2.07E-2 2.12E-2 2.20E-2 3.66E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.12E-4 6.15E-4 6.17E-4 4.75E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.61E-5 4.98E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 1.00E-3 2.00E-3 1.08E-3 1.09E-3 1.09E-3 9.06E-5 0.0 0.0 0.0 +dft:diis 6 6 6 1.00E-3 2.00E-3 3.00E-3 3.81E-3 3.81E-3 3.81E-3 6.35E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 7.40E-2 7.50E-2 7.70E-2 7.87E-2 7.87E-2 7.87E-2 1.31E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 3.00E-3 4.00E-3 2.27E-3 2.34E-3 2.37E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.75E-3 5.00E-3 4.92E-3 4.93E-3 4.94E-3 4.94E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.90E-2 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.10 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.310000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.690000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F T 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MPW1B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.310 + mPW91 Exchange Functional 0.690 + B95 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 10.1 + Time prior to 1st pass: 10.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5291716217 -5.45D+01 3.05D-02 1.19D-01 10.1 + 2.87D-03 4.19D-03 + d= 0,ls=0.0,diis 2 -54.5655507150 -3.64D-02 8.39D-03 2.22D-02 10.1 + 6.49D-03 1.82D-02 + d= 0,ls=0.0,diis 3 -54.5757302655 -1.02D-02 5.95D-04 2.75D-05 10.1 + 1.41D-03 2.25D-04 + d= 0,ls=0.0,diis 4 -54.5758413754 -1.11D-04 7.23D-05 4.64D-07 10.2 + 1.45D-04 2.17D-06 + d= 0,ls=0.0,diis 5 -54.5758424774 -1.10D-06 4.21D-06 3.10D-09 10.2 + 1.10D-06 1.98D-10 + d= 0,ls=0.0,diis 6 -54.5758424784 -9.39D-10 4.06D-08 5.06D-13 10.2 + 3.65D-08 4.33D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.575842478372 + One electron energy = -73.956974369708 + Coulomb energy = 26.142593185072 + Exchange-Corr. energy = -6.761461293736 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999430261 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.460397D+01 + MO Center= -6.6D-18, 2.2D-18, -1.7D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000116 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.527432D-01 + MO Center= 7.7D-17, -2.3D-16, -6.2D-18, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.605880 1 N s 3 0.475738 1 N s + 1 -0.252932 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.822658D-01 + MO Center= 1.1D-16, 1.3D-17, -5.9D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.575392 1 N pz 4 -0.466268 1 N px + 5 -0.266789 1 N py 9 0.248052 1 N pz + 7 -0.201008 1 N px + + Vector 4 Occ=1.000000D+00 E=-3.822658D-01 + MO Center= -9.8D-17, 7.3D-17, 3.7D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.594954 1 N px 5 -0.431409 1 N py + 6 0.282091 1 N pz 7 0.256485 1 N px + 8 -0.185981 1 N py + + Vector 5 Occ=1.000000D+00 E=-3.822658D-01 + MO Center= 3.2D-17, 4.0D-18, 3.5D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.601971 1 N py 6 0.457173 1 N pz + 8 0.259510 1 N py 4 0.219733 1 N px + 9 0.197088 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.467640D-01 + MO Center= 3.7D-16, -1.7D-17, -1.5D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.032754 1 N px 4 -0.788994 1 N px + 9 -0.378379 1 N pz 6 0.289070 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.467640D-01 + MO Center= 6.1D-16, -5.8D-16, 1.7D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.991619 1 N pz 6 -0.757567 1 N pz + 7 0.349312 1 N px 8 -0.326174 1 N py + 4 -0.266864 1 N px 5 0.249188 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.467640D-01 + MO Center= 2.0D-16, 1.6D-15, 4.8D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.050411 1 N py 5 -0.802483 1 N py + 9 0.291956 1 N pz 6 -0.223045 1 N pz + 7 0.152038 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.390402D-01 + MO Center= -1.2D-15, -9.4D-16, -1.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.990691 1 N s 2 -1.277380 1 N s + 10 -0.314092 1 N dxx 13 -0.314092 1 N dyy + 15 -0.314092 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.460924D+00 + MO Center= 1.8D-16, -1.8D-16, 1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.071858 1 N dxz 14 -0.968557 1 N dyz + 11 -0.660528 1 N dxy 15 0.392582 1 N dzz + 13 -0.256205 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.460924D+00 + MO Center= 1.1D-16, -1.3D-16, -1.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.865220 1 N dxx 14 -0.759346 1 N dyz + 13 -0.447974 1 N dyy 15 -0.417246 1 N dzz + 11 0.400384 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.460924D+00 + MO Center= -9.0D-17, 2.6D-19, -7.0D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.273039 1 N dxy 15 0.648582 1 N dzz + 13 -0.348636 1 N dyy 10 -0.299946 1 N dxx + 14 -0.282001 1 N dyz 12 -0.188416 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.460924D+00 + MO Center= 1.4D-17, 3.8D-17, -2.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.806065 1 N dyz 13 0.779510 1 N dyy + 11 0.635324 1 N dxy 15 -0.475668 1 N dzz + 12 0.306906 1 N dxz 10 -0.303842 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.460924D+00 + MO Center= 5.1D-17, 4.4D-17, -1.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.305796 1 N dxz 14 0.869497 1 N dyz + 11 0.615736 1 N dxy 10 0.224739 1 N dxx + 15 -0.157693 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.794680D+00 + MO Center= -4.0D-19, -9.8D-18, -2.6D-17, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.650833 1 N s 10 -1.267150 1 N dxx + 13 -1.267150 1 N dyy 15 -1.267150 1 N dzz + 2 1.200287 1 N s 1 -0.433010 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.454120D+01 + MO Center= 4.8D-18, 1.9D-17, 1.1D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001879 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.306923D-01 + MO Center= -2.7D-17, 1.7D-16, 1.3D-16, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.567726 1 N s 2 0.525882 1 N s + 1 -0.243370 1 N s + + Vector 3 Occ=0.000000D+00 E=-7.292059D-02 + MO Center= -4.5D-17, -4.7D-17, 1.8D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.551793 1 N px 7 0.460262 1 N px + 5 0.220668 1 N py 6 -0.207517 1 N pz + 8 0.184064 1 N py 9 -0.173094 1 N pz + + Vector 4 Occ=0.000000D+00 E=-7.292059D-02 + MO Center= -1.3D-16, 2.5D-17, -1.4D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.580230 1 N pz 9 0.483981 1 N pz + 4 0.238651 1 N px 7 0.199064 1 N px + + Vector 5 Occ=0.000000D+00 E=-7.292059D-02 + MO Center= 1.6D-16, -1.8D-16, -6.2D-18, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.587304 1 N py 8 0.489882 1 N py + 4 -0.186557 1 N px 7 -0.155611 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.515337D-01 + MO Center= -4.6D-16, -2.7D-16, 1.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.905264 1 N pz 6 0.851776 1 N pz + 7 0.416107 1 N px 4 -0.391521 1 N px + 8 0.241968 1 N py 5 -0.227671 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.515337D-01 + MO Center= 3.3D-16, 5.4D-17, 1.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.915089 1 N px 4 0.861020 1 N px + 9 -0.449551 1 N pz 6 0.422989 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.515337D-01 + MO Center= -2.4D-16, 1.2D-15, 2.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.990422 1 N py 5 0.931902 1 N py + 7 0.201652 1 N px 4 -0.189737 1 N px + 9 -0.172040 1 N pz 6 0.161874 1 N pz + + Vector 9 Occ=0.000000D+00 E= 6.100387D-01 + MO Center= 3.6D-16, -9.1D-16, -1.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.997399 1 N s 2 -1.281893 1 N s + 10 -0.341044 1 N dxx 13 -0.341044 1 N dyy + 15 -0.341044 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.595661D+00 + MO Center= -3.0D-16, -2.1D-17, 1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.972086 1 N dxx 15 -0.561486 1 N dzz + 13 -0.410601 1 N dyy 12 -0.305469 1 N dxz + 11 0.221499 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.595661D+00 + MO Center= -2.3D-16, 9.5D-17, 1.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.399355 1 N dxy 12 0.849449 1 N dxz + 14 0.348221 1 N dyz 13 0.240279 1 N dyy + 15 -0.200426 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.595661D+00 + MO Center= 8.8D-17, -1.2D-16, 1.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.841731 1 N dyy 15 -0.792075 1 N dzz + 11 -0.532912 1 N dxy 14 0.190478 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.595661D+00 + MO Center= -3.7D-17, 1.7D-17, 4.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.545522 1 N dyz 11 -0.533255 1 N dxy + 12 0.430829 1 N dxz 13 -0.217026 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.595661D+00 + MO Center= -5.7D-17, 5.7D-17, -1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.412978 1 N dxz 14 -0.673661 1 N dyz + 11 -0.651451 1 N dxy 10 0.200521 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 2.912235D+00 + MO Center= -4.5D-18, 1.7D-17, 1.9D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.613219 1 N s 10 -1.260158 1 N dxx + 13 -1.260158 1 N dyy 15 -1.260158 1 N dzz + 2 1.232744 1 N s 1 -0.434144 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 5 7 6 8 9 14 + overlap 1.000 0.999 0.866 0.652 0.738 0.672 0.725 0.925 0.998 0.853 + + + alpha 11 12 13 14 15 + beta 10 12 13 11 15 + overlap 0.883 0.769 0.654 0.762 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7530 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.62E-4 2.65E-4 2.68E-4 4.46E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 9.20E-2 9.52E-2 9.80E-2 9.89E-2 9.89E-2 9.89E-2 1.65E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 2.30E-2 2.65E-2 3.00E-2 2.59E-2 2.68E-2 2.80E-2 4.66E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.60E-2 1.80E-2 1.90E-2 1.76E-2 1.79E-2 1.87E-2 3.11E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 7.00E-3 8.00E-3 9.00E-3 7.08E-3 7.36E-3 7.64E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 36 51 60 1.80E-2 2.22E-2 2.60E-2 2.18E-2 2.27E-2 2.35E-2 3.91E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.14E-4 6.16E-4 6.18E-4 4.75E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.22E-5 4.42E-5 4.60E-5 7.67E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.08E-3 1.08E-3 1.09E-3 9.05E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.75E-3 5.00E-3 3.82E-3 3.82E-3 3.82E-3 6.36E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 9.20E-2 9.52E-2 9.80E-2 0.10 0.10 0.10 1.66E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.00E-3 4.00E-3 2.27E-3 2.34E-3 2.36E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.75E-3 5.00E-3 5.06E-3 5.07E-3 5.08E-3 5.08E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.13 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.440000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.560000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F T 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MPWB1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.440 + mPW91 Exchange Functional 0.560 + B95 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 10.2 + Time prior to 1st pass: 10.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5288231208 -5.45D+01 2.87D-02 1.18D-01 10.2 + 2.69D-03 3.02D-03 + d= 0,ls=0.0,diis 2 -54.5689463818 -4.01D-02 6.36D-03 1.43D-02 10.3 + 6.12D-03 1.57D-02 + d= 0,ls=0.0,diis 3 -54.5760569811 -7.11D-03 7.46D-04 4.85D-05 10.3 + 1.76D-03 3.44D-04 + d= 0,ls=0.0,diis 4 -54.5762289721 -1.72D-04 1.07D-04 1.36D-06 10.3 + 1.63D-04 2.17D-06 + d= 0,ls=0.0,diis 5 -54.5762306004 -1.63D-06 6.91D-06 8.63D-09 10.3 + 9.68D-07 2.49D-10 + d= 0,ls=0.0,diis 6 -54.5762306030 -2.57D-09 9.69D-08 1.30D-12 10.3 + 4.14D-08 4.72D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.576230603012 + One electron energy = -73.969271940152 + Coulomb energy = 26.158582833512 + Exchange-Corr. energy = -6.765541496372 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999435184 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.480586D+01 + MO Center= -7.8D-18, -1.7D-18, -1.1D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000394 1 N s + + Vector 2 Occ=1.000000D+00 E=-9.122483D-01 + MO Center= -1.4D-16, -1.8D-16, -2.4D-18, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.607479 1 N s 3 0.470684 1 N s + 1 -0.252530 1 N s + + Vector 3 Occ=1.000000D+00 E=-4.198595D-01 + MO Center= 2.0D-16, 2.0D-17, -1.3D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.708894 1 N px 7 0.303844 1 N px + 5 0.286050 1 N py 6 -0.192551 1 N pz + + Vector 4 Occ=1.000000D+00 E=-4.198595D-01 + MO Center= 3.2D-17, 2.5D-17, 1.1D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.687746 1 N pz 5 0.383952 1 N py + 9 0.294780 1 N pz 8 0.164568 1 N py + + Vector 5 Occ=1.000000D+00 E=-4.198595D-01 + MO Center= 2.5D-18, 1.1D-16, 3.0D-18, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.626248 1 N py 4 -0.343343 1 N px + 6 -0.333706 1 N pz 8 0.268421 1 N py + + Vector 6 Occ=0.000000D+00 E= 4.726952D-01 + MO Center= 4.6D-17, -5.5D-17, 1.1D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.813814 1 N py 7 -0.689269 1 N px + 5 -0.620695 1 N py 4 0.525705 1 N px + 9 -0.274459 1 N pz 6 0.209330 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.726952D-01 + MO Center= -9.8D-16, -7.3D-16, 1.5D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.857318 1 N px 8 0.672964 1 N py + 4 -0.653876 1 N px 5 -0.513269 1 N py + 9 -0.157602 1 N pz + + Vector 8 Occ=0.000000D+00 E= 4.726952D-01 + MO Center= 1.2D-16, -6.3D-16, -2.2D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.054773 1 N pz 6 -0.804475 1 N pz + 8 0.312313 1 N py 5 -0.238201 1 N py + + Vector 9 Occ=0.000000D+00 E= 5.636681D-01 + MO Center= 7.4D-16, 1.5D-15, 2.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.997566 1 N s 2 -1.271856 1 N s + 10 -0.318663 1 N dxx 13 -0.318663 1 N dyy + 15 -0.318663 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.498886D+00 + MO Center= -1.8D-16, -1.0D-16, 3.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.390927 1 N dxy 14 -0.713447 1 N dyz + 10 0.426985 1 N dxx 15 -0.234606 1 N dzz + 13 -0.192380 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.498886D+00 + MO Center= 3.6D-17, -1.7D-17, 1.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.842380 1 N dzz 13 0.830070 1 N dyy + 12 -0.370286 1 N dxz 14 0.241159 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.498886D+00 + MO Center= 3.3D-16, -6.4D-17, 3.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.892553 1 N dxx 14 0.564029 1 N dyz + 11 -0.534092 1 N dxy 13 -0.477416 1 N dyy + 15 -0.415137 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.498886D+00 + MO Center= 1.1D-16, -1.5D-16, -2.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.229056 1 N dyz 12 -0.830913 1 N dxz + 11 0.782653 1 N dxy 15 0.247211 1 N dzz + 13 -0.151537 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.498886D+00 + MO Center= 5.9D-17, 1.6D-18, -1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.470409 1 N dxz 14 0.777257 1 N dyz + 11 0.400419 1 N dxy 13 0.151935 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.851549D+00 + MO Center= -2.9D-18, -8.5D-18, 9.4D-18, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.643961 1 N s 10 -1.266000 1 N dxx + 13 -1.266000 1 N dyy 15 -1.266000 1 N dzz + 2 1.205334 1 N s 1 -0.432824 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.473871D+01 + MO Center= 8.3D-18, -1.1D-18, 4.8D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002328 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.608997D-01 + MO Center= 4.8D-17, 2.1D-16, 1.3D-16, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.567009 1 N s 2 0.523839 1 N s + 1 -0.242162 1 N s + + Vector 3 Occ=0.000000D+00 E=-4.127163D-02 + MO Center= 7.8D-17, -9.1D-17, -6.5D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.410338 1 N px 7 0.378113 1 N px + 5 -0.333375 1 N py 8 -0.307195 1 N py + 6 -0.286882 1 N pz 9 -0.264353 1 N pz + + Vector 4 Occ=0.000000D+00 E=-4.127163D-02 + MO Center= 1.8D-16, -6.3D-17, 2.7D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.466629 1 N pz 9 0.429984 1 N pz + 4 0.374830 1 N px 7 0.345394 1 N px + + Vector 5 Occ=0.000000D+00 E=-4.127163D-02 + MO Center= -1.1D-17, 2.4D-17, 2.6D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.497093 1 N py 8 0.458056 1 N py + 6 -0.248543 1 N pz 4 0.230093 1 N px + 9 -0.229024 1 N pz 7 0.212024 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.883242D-01 + MO Center= -3.5D-15, 2.1D-15, -2.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.740472 1 N px 4 0.720376 1 N px + 9 -0.524970 1 N pz 6 0.510722 1 N pz + 8 0.442453 1 N py 5 -0.430444 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.883242D-01 + MO Center= -6.7D-17, 3.2D-17, 1.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.861351 1 N pz 6 0.837974 1 N pz + 7 0.477766 1 N px 4 -0.464799 1 N px + 8 -0.222422 1 N py 5 0.216385 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.883242D-01 + MO Center= -2.0D-15, -3.5D-15, -1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.880012 1 N py 5 0.856128 1 N py + 7 -0.493049 1 N px 4 0.479668 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.321232D-01 + MO Center= 5.5D-15, 1.4D-15, 2.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.003247 1 N s 2 -1.277453 1 N s + 10 -0.345854 1 N dxx 13 -0.345854 1 N dyy + 15 -0.345854 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.635636D+00 + MO Center= 2.7D-17, 1.0D-16, -4.3D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.100403 1 N dxy 10 0.731224 1 N dxx + 13 -0.532111 1 N dyy 14 -0.201444 1 N dyz + 15 -0.199113 1 N dzz 12 0.183251 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.635636D+00 + MO Center= -5.4D-17, -3.3D-17, -7.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.276764 1 N dyz 11 0.817023 1 N dxy + 12 -0.575543 1 N dxz 13 0.351379 1 N dyy + 15 -0.188872 1 N dzz 10 -0.162507 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.635636D+00 + MO Center= 2.6D-16, -6.9D-17, -7.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.939549 1 N dxy 12 0.719906 1 N dxz + 10 -0.639552 1 N dxx 15 0.586620 1 N dzz + 14 -0.295094 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.635636D+00 + MO Center= -3.8D-17, -3.8D-18, 1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.770111 1 N dxz 15 -0.758480 1 N dzz + 13 0.729100 1 N dyy 14 -0.393506 1 N dyz + 11 0.191309 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.635636D+00 + MO Center= 1.2D-16, 6.4D-17, 1.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.234436 1 N dxz 14 1.042769 1 N dyz + 11 -0.449706 1 N dxy 13 -0.242905 1 N dyy + 10 0.170332 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 2.960925D+00 + MO Center= 1.0D-17, -1.2D-17, 2.0D-17, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.606202 1 N s 10 -1.258844 1 N dxx + 13 -1.258844 1 N dyy 15 -1.258844 1 N dzz + 2 1.238203 1 N s 1 -0.433986 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 5 6 8 7 9 10 + overlap 1.000 0.998 0.729 0.735 0.651 0.893 0.887 0.883 0.998 0.871 + + + alpha 11 12 13 14 15 + beta 13 12 11 14 15 + overlap 0.708 0.770 0.839 0.776 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7533 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.64E-4 2.67E-4 2.69E-4 4.49E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 9.40E-2 9.62E-2 9.80E-2 0.10 0.10 0.10 1.66E-2 0.0 0.0 0.0 +dft:xcrho 48 51 54 2.40E-2 2.47E-2 2.50E-2 2.61E-2 2.69E-2 2.79E-2 5.16E-4 0.0 0.0 0.0 +dft:tabcd 48 51 54 1.70E-2 1.80E-2 1.90E-2 1.73E-2 1.82E-2 1.97E-2 3.65E-4 0.0 0.0 0.0 +dft:ebf 48 51 54 7.00E-3 8.00E-3 9.00E-3 7.14E-3 7.40E-3 7.55E-3 1.40E-4 0.0 0.0 0.0 +dft:excf 48 51 54 2.30E-2 2.45E-2 2.60E-2 2.18E-2 2.27E-2 2.36E-2 4.38E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.20E-4 6.21E-4 6.23E-4 4.79E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.43E-5 4.55E-5 4.72E-5 7.87E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 1.00E-3 2.00E-3 1.08E-3 1.08E-3 1.08E-3 9.04E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 3.25E-3 4.00E-3 3.82E-3 3.82E-3 3.82E-3 6.36E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 9.40E-2 9.62E-2 9.80E-2 0.10 0.10 0.10 1.68E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.75E-3 2.00E-3 2.27E-3 2.33E-3 2.36E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.75E-3 5.00E-3 5.04E-3 5.06E-3 5.06E-3 5.06E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.13 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 7.08D-05s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.051510 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F T F 0.000000 1.431690 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 T T F F F 1.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.052 local + OPTX Exchange Functional 1.432 non-local + OPTC Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 10.4 + Time prior to 1st pass: 10.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.4663642600 -5.45D+01 3.43D-02 1.12D-01 10.4 + 3.10D-03 3.79D-03 + d= 0,ls=0.0,diis 2 -54.4911135925 -2.47D-02 1.28D-02 4.33D-02 10.4 + 7.05D-03 2.22D-02 + d= 0,ls=0.0,diis 3 -54.5095326607 -1.84D-02 5.42D-04 2.72D-05 10.4 + 6.05D-04 9.86D-05 + d= 0,ls=0.0,diis 4 -54.5095730498 -4.04D-05 3.16D-05 6.60D-07 10.4 + 1.03D-04 2.98D-06 + d= 0,ls=0.0,diis 5 -54.5095738895 -8.40D-07 7.38D-07 2.80D-10 10.4 + 1.23D-07 2.40D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.509573889541 + One electron energy = -73.928045218593 + Coulomb energy = 26.106509542516 + Exchange-Corr. energy = -6.688038213463 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999415054 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.409866D+01 + MO Center= -3.9D-17, -4.3D-17, -6.7D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999555 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.220848D-01 + MO Center= -5.9D-15, 1.2D-15, -4.6D-15, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.603170 1 N s 3 0.471933 1 N s + 1 -0.252487 1 N s + + Vector 3 Occ=1.000000D+00 E=-2.915971D-01 + MO Center= 4.8D-15, -5.9D-15, 7.8D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.581697 1 N px 5 -0.515983 1 N py + 7 0.255052 1 N px 8 -0.226239 1 N py + + Vector 4 Occ=1.000000D+00 E=-2.915971D-01 + MO Center= 1.6D-15, 1.4D-15, -5.8D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.533152 1 N py 4 0.516014 1 N px + 6 -0.252820 1 N pz 8 0.233767 1 N py + 7 0.226252 1 N px + + Vector 5 Occ=1.000000D+00 E=-2.915971D-01 + MO Center= -6.1D-16, 2.8D-15, 5.9D-15, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.735317 1 N pz 9 0.322408 1 N pz + 5 0.252884 1 N py + + Vector 6 Occ=0.000000D+00 E= 4.051807D-01 + MO Center= -1.8D-14, 6.5D-15, -5.9D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.027711 1 N px 4 -0.788998 1 N px + 8 -0.387846 1 N py 5 0.297759 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.051807D-01 + MO Center= -8.7D-16, -2.5D-15, 1.1D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.974503 1 N py 5 -0.748149 1 N py + 7 0.382859 1 N px 9 -0.335434 1 N pz + 4 -0.293930 1 N px 6 0.257521 1 N pz + + Vector 8 Occ=0.000000D+00 E= 4.051807D-01 + MO Center= 1.4D-16, 7.9D-16, 2.7D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.045991 1 N pz 6 -0.803032 1 N pz + 8 0.329656 1 N py 5 -0.253084 1 N py + + Vector 9 Occ=0.000000D+00 E= 4.983855D-01 + MO Center= 1.8D-14, -3.6D-15, -4.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.972642 1 N s 2 -1.290337 1 N s + 10 -0.300310 1 N dxx 13 -0.300310 1 N dyy + 15 -0.300310 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.367555D+00 + MO Center= 3.0D-16, 4.8D-16, -7.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.168852 1 N dxz 15 -0.699319 1 N dzz + 13 0.437765 1 N dyy 11 -0.337968 1 N dxy + 10 0.261553 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.367555D+00 + MO Center= 1.5D-16, -9.4D-16, -2.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.693077 1 N dyz 11 -0.267709 1 N dxy + 12 -0.244666 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.367555D+00 + MO Center= 9.4D-16, 2.0D-16, -6.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.886392 1 N dxx 13 -0.746849 1 N dyy + 11 -0.494285 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.367555D+00 + MO Center= 1.1D-15, 1.9D-16, 2.0D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.224075 1 N dxz 15 0.685588 1 N dzz + 13 -0.470090 1 N dyy 10 -0.215499 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.367555D+00 + MO Center= -1.0D-15, -6.1D-16, -3.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.600010 1 N dxy 10 0.315364 1 N dxx + 14 0.288398 1 N dyz 12 0.240309 1 N dxz + 13 -0.170763 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.681057D+00 + MO Center= -1.2D-15, -5.8D-16, -8.6D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.673438 1 N s 10 -1.270477 1 N dxx + 13 -1.270477 1 N dyy 15 -1.270477 1 N dzz + 2 1.187721 1 N s 1 -0.433999 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.405109D+01 + MO Center= -1.5D-17, 2.4D-17, -8.9D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001672 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.418871D-01 + MO Center= -1.8D-15, -4.8D-15, 1.3D-15, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.551680 1 N s 2 0.530967 1 N s + 1 -0.243577 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.228073D-01 + MO Center= -1.4D-15, -6.9D-16, 9.0D-17, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.626698 1 N px 7 0.437672 1 N px + 6 0.221173 1 N pz 9 0.154462 1 N pz + + Vector 4 Occ=0.000000D+00 E=-1.228073D-01 + MO Center= 1.8D-15, 2.8D-15, -4.7D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.654515 1 N py 8 0.457099 1 N py + 4 0.159586 1 N px + + Vector 5 Occ=0.000000D+00 E=-1.228073D-01 + MO Center= -2.8D-16, -7.1D-16, -1.9D-15, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.636349 1 N pz 9 0.444412 1 N pz + 4 -0.200719 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.018319D-01 + MO Center= -2.1D-16, 8.5D-18, -1.1D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.892728 1 N px 4 -0.792018 1 N px + 9 0.416205 1 N pz 6 -0.369252 1 N pz + 8 -0.364773 1 N py 5 0.323623 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.018319D-01 + MO Center= -3.6D-16, -1.5D-15, -5.8D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.954777 1 N py 5 -0.847067 1 N py + 9 0.383355 1 N pz 6 -0.340108 1 N pz + 7 0.211400 1 N px 4 -0.187552 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.018319D-01 + MO Center= -2.4D-15, -1.1D-15, 4.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.884908 1 N pz 6 -0.785080 1 N pz + 7 -0.511465 1 N px 4 0.453766 1 N px + 8 -0.242057 1 N py 5 0.214750 1 N py + + Vector 9 Occ=0.000000D+00 E= 5.819794D-01 + MO Center= 3.9D-15, 2.8D-15, -2.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.003116 1 N s 2 -1.276897 1 N s + 10 -0.342804 1 N dxx 13 -0.342804 1 N dyy + 15 -0.342804 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.524377D+00 + MO Center= 1.9D-16, 1.9D-15, 2.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.907939 1 N dyy 15 -0.811875 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.524377D+00 + MO Center= 3.8D-16, 9.6D-16, -3.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.894273 1 N dxy 10 0.762263 1 N dxx + 14 0.668686 1 N dyz 15 -0.421870 1 N dzz + 13 -0.340393 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.524377D+00 + MO Center= 5.4D-16, -3.8D-16, 2.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.281548 1 N dxy 12 0.770519 1 N dxz + 10 -0.492811 1 N dxx 15 0.335502 1 N dzz + 13 0.157309 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.524377D+00 + MO Center= 9.1D-17, 5.3D-16, 2.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.592438 1 N dyz 11 -0.461961 1 N dxy + 10 -0.282700 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.524377D+00 + MO Center= 3.2D-16, 1.4D-16, -5.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.546395 1 N dxz 11 -0.575849 1 N dxy + 10 0.294863 1 N dxx 15 -0.178069 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.860527D+00 + MO Center= -7.2D-17, 6.4D-17, 1.6D-16, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.611692 1 N s 10 -1.259676 1 N dxx + 13 -1.259676 1 N dyy 15 -1.259676 1 N dzz + 2 1.235749 1 N s 1 -0.434661 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 14 + overlap 1.000 0.999 0.848 0.839 0.893 0.927 0.759 0.693 0.998 0.762 + + + alpha 11 12 13 14 15 + beta 13 12 10 11 15 + overlap 0.932 0.648 0.636 0.776 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7524 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.19E-4 2.20E-4 2.23E-4 4.46E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.75E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.20E-2 7.32E-2 7.50E-2 7.81E-2 7.81E-2 7.81E-2 1.56E-2 0.0 0.0 0.0 +dft:xcrho 35 42 50 9.00E-3 1.05E-2 1.10E-2 9.81E-3 9.91E-3 1.02E-2 2.03E-4 0.0 0.0 0.0 +dft:tabcd 35 42 50 1.30E-2 1.35E-2 1.40E-2 1.22E-2 1.26E-2 1.30E-2 2.60E-4 0.0 0.0 0.0 +dft:ebf 35 42 50 3.00E-3 3.25E-3 4.00E-3 5.98E-3 6.14E-3 6.46E-3 1.29E-4 0.0 0.0 0.0 +dft:excf 35 42 50 2.80E-2 2.90E-2 3.10E-2 2.86E-2 2.96E-2 3.09E-2 6.18E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.32E-4 5.34E-4 5.35E-4 4.87E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.67E-5 3.81E-5 7.63E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 9.09E-4 9.46E-4 9.60E-4 9.60E-5 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 3.27E-3 3.27E-3 3.27E-3 6.55E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.30E-2 7.40E-2 7.60E-2 7.87E-2 7.87E-2 7.87E-2 1.57E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.00E-3 1.00E-3 1.88E-3 1.94E-3 1.97E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.50E-3 5.00E-3 4.89E-3 4.91E-3 4.92E-3 4.92E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F T 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 10.5 + Time prior to 1st pass: 10.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.4818985682 -5.45D+01 3.44D-02 1.15D-01 10.5 + 3.51D-03 1.18D-02 + d= 0,ls=0.0,diis 2 -54.5025192785 -2.06D-02 1.41D-02 4.94D-02 10.5 + 7.24D-03 2.29D-02 + d= 0,ls=0.0,diis 3 -54.5233211860 -2.08D-02 7.57D-04 1.26D-04 10.5 + 2.45D-04 1.38D-05 + d= 0,ls=0.0,diis 4 -54.5233674493 -4.63D-05 1.15D-05 1.77D-07 10.5 + 6.70D-05 9.03D-07 + d= 0,ls=0.0,diis 5 -54.5233677222 -2.73D-07 6.79D-07 1.11D-10 10.5 + 4.10D-07 1.00D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.523367722214 + One electron energy = -73.892777862763 + Coulomb energy = 26.061854233958 + Exchange-Corr. energy = -6.692444093409 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999399836 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.411540D+01 + MO Center= -3.2D-18, -5.8D-19, 1.9D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999174 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.264305D-01 + MO Center= -1.3D-15, -1.5D-15, -1.2D-15, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.598245 1 N s 3 0.485818 1 N s + 1 -0.253402 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.022921D-01 + MO Center= 2.2D-17, -1.8D-16, -3.5D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.555939 1 N pz 4 0.541670 1 N px + 9 -0.248037 1 N pz 7 0.241670 1 N px + + Vector 4 Occ=1.000000D+00 E=-3.022921D-01 + MO Center= 2.7D-16, -6.4D-16, 3.1D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.498004 1 N px 5 -0.426655 1 N py + 6 0.423072 1 N pz 7 0.222189 1 N px + 8 -0.190355 1 N py 9 0.188757 1 N pz + + Vector 5 Occ=1.000000D+00 E=-3.022921D-01 + MO Center= 5.3D-16, 1.8D-15, 8.2D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.648414 1 N py 6 0.347814 1 N pz + 8 0.289295 1 N py 4 0.260035 1 N px + 9 0.155180 1 N pz + + Vector 6 Occ=0.000000D+00 E= 3.819253D-01 + MO Center= -4.6D-16, 1.2D-16, 1.1D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.046466 1 N px 4 -0.807477 1 N px + 8 -0.253812 1 N py 9 -0.214792 1 N pz + 5 0.195847 1 N py 6 0.165738 1 N pz + + Vector 7 Occ=0.000000D+00 E= 3.819253D-01 + MO Center= -4.2D-16, -3.0D-15, 1.3D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.999736 1 N py 5 -0.771420 1 N py + 9 -0.426837 1 N pz 6 0.329358 1 N pz + 7 0.154868 1 N px + + Vector 8 Occ=0.000000D+00 E= 3.819253D-01 + MO Center= -2.0D-15, -2.5D-15, -6.7D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.988595 1 N pz 6 -0.762823 1 N pz + 8 0.376502 1 N py 7 0.294231 1 N px + 5 -0.290518 1 N py 4 -0.227035 1 N px + + Vector 9 Occ=0.000000D+00 E= 4.755503D-01 + MO Center= 3.0D-15, 5.5D-15, 5.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.976241 1 N s 2 -1.289195 1 N s + 10 -0.305077 1 N dxx 13 -0.305077 1 N dyy + 15 -0.305077 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.365786D+00 + MO Center= 3.1D-17, 3.9D-16, -4.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.970991 1 N dzz 13 -0.672578 1 N dyy + 10 -0.298412 1 N dxx 14 -0.155165 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.365786D+00 + MO Center= 3.7D-17, -7.5D-17, 5.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.092440 1 N dxy 14 1.027505 1 N dyz + 12 -0.486894 1 N dxz 10 0.359414 1 N dxx + 13 -0.357334 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.365786D+00 + MO Center= -1.5D-16, 9.3D-17, 2.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.380203 1 N dyz 11 -0.890270 1 N dxy + 12 0.385781 1 N dxz 10 -0.224942 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.365786D+00 + MO Center= 1.2D-16, -4.2D-18, 7.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.023731 1 N dxz 11 0.997686 1 N dxy + 10 -0.540837 1 N dxx 13 0.404508 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.365786D+00 + MO Center= 3.5D-16, 7.0D-17, 2.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.250684 1 N dxz 10 0.662320 1 N dxx + 13 -0.488258 1 N dyy 15 -0.174062 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.670914D+00 + MO Center= -1.3D-17, -3.2D-17, -3.6D-17, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.665200 1 N s 10 -1.269359 1 N dxx + 13 -1.269359 1 N dyy 15 -1.269359 1 N dzz + 2 1.191441 1 N s 1 -0.434343 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.405817D+01 + MO Center= -3.7D-18, 1.4D-17, 2.1D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000426 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.588077D-01 + MO Center= -4.5D-16, -6.9D-16, -6.1D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.561340 1 N s 2 0.538281 1 N s + 1 -0.247600 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.478186D-01 + MO Center= 3.9D-16, 8.3D-17, -1.7D-16, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643200 1 N px 7 0.405061 1 N px + 5 0.232188 1 N py 6 -0.164334 1 N pz + + Vector 4 Occ=0.000000D+00 E=-1.478186D-01 + MO Center= 1.9D-17, -2.3D-16, 1.6D-16, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.523663 1 N pz 5 -0.382687 1 N py + 9 0.329781 1 N pz 4 0.271939 1 N px + 8 -0.241001 1 N py 7 0.171256 1 N px + + Vector 5 Occ=0.000000D+00 E=-1.478186D-01 + MO Center= -1.4D-16, 5.7D-16, 4.4D-16, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.542459 1 N py 6 0.439766 1 N pz + 8 0.341619 1 N py 9 0.276947 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.789585D-01 + MO Center= -3.0D-15, -3.1D-16, -2.2D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.861610 1 N px 4 -0.739202 1 N px + 9 0.616313 1 N pz 6 -0.528754 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.789585D-01 + MO Center= 1.5D-15, 8.5D-17, -2.1D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.866088 1 N pz 6 -0.743043 1 N pz + 7 -0.616110 1 N px 4 0.528580 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.789585D-01 + MO Center= 1.6D-16, -1.9D-15, 4.1D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.058867 1 N py 5 -0.908435 1 N py + + Vector 9 Occ=0.000000D+00 E= 5.673321D-01 + MO Center= 1.5D-15, 2.2D-15, 4.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.985989 1 N s 2 -1.289863 1 N s + 10 -0.329472 1 N dxx 13 -0.329472 1 N dyy + 15 -0.329472 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.516296D+00 + MO Center= 4.6D-17, -6.9D-17, 1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.854143 1 N dzz 13 -0.719689 1 N dyy + 14 -0.458365 1 N dyz 12 0.436818 1 N dxz + 11 -0.260596 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.516296D+00 + MO Center= -1.0D-16, 4.3D-17, 1.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.558369 1 N dxy 12 0.420554 1 N dxz + 10 0.337195 1 N dxx 13 -0.262996 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.516296D+00 + MO Center= 4.5D-17, 2.3D-16, -3.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.856625 1 N dxx 13 -0.633043 1 N dyy + 14 0.495599 1 N dyz 11 -0.446890 1 N dxy + 12 -0.430807 1 N dxz 15 -0.223582 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.516296D+00 + MO Center= -4.6D-17, -1.1D-18, 1.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.539439 1 N dxz 14 0.572315 1 N dyz + 11 -0.410611 1 N dxy 15 -0.210250 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.516296D+00 + MO Center= -5.4D-17, 1.0D-16, 1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.482857 1 N dyz 15 0.413206 1 N dzz + 11 0.367780 1 N dxy 10 -0.345165 1 N dxx + 12 -0.277230 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.817405D+00 + MO Center= -5.4D-18, -4.0D-17, -3.3D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.629466 1 N s 10 -1.263236 1 N dxx + 13 -1.263236 1 N dyy 15 -1.263236 1 N dzz + 2 1.219010 1 N s 1 -0.434676 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 8 6 9 10 + overlap 1.000 0.999 0.832 0.944 0.877 0.702 0.901 0.766 0.999 0.939 + + + alpha 11 12 13 14 15 + beta 14 14 12 13 15 + overlap 0.620 0.608 0.782 0.691 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7518 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.17E-4 2.18E-4 2.20E-4 4.40E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.80E-2 5.95E-2 6.20E-2 6.16E-2 6.16E-2 6.16E-2 1.23E-2 0.0 0.0 0.0 +dft:xcrho 35 42 50 8.00E-3 9.50E-3 1.10E-2 9.62E-3 9.93E-3 1.03E-2 2.05E-4 0.0 0.0 0.0 +dft:tabcd 35 42 50 1.00E-2 1.25E-2 1.50E-2 1.23E-2 1.25E-2 1.29E-2 2.58E-4 0.0 0.0 0.0 +dft:ebf 35 42 50 5.00E-3 6.75E-3 8.00E-3 5.98E-3 6.16E-3 6.35E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 35 42 50 1.30E-2 1.37E-2 1.50E-2 1.34E-2 1.39E-2 1.46E-2 2.92E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 5.25E-4 5.26E-4 5.28E-4 4.80E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.63E-5 3.70E-5 7.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.95E-4 8.96E-4 9.00E-4 9.00E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.19E-3 3.20E-3 3.20E-3 6.39E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.80E-2 5.95E-2 6.20E-2 6.22E-2 6.22E-2 6.22E-2 1.24E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 0.0 0.0 1.88E-3 1.94E-3 1.97E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.50E-3 5.00E-3 4.96E-3 4.98E-3 4.99E-3 4.99E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.40E-2 8.82E-2 9.30E-2 9.39E-2 9.39E-2 9.39E-2 9.39E-2 0.0 0.0 0.0 +dft:total 1 1 1 9.00E-2 9.45E-2 9.90E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F T T F 0.000000 1.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 10.6 + Time prior to 1st pass: 10.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5368782678 -5.45D+01 3.42D-02 1.12D-01 10.6 + 3.43D-03 8.32D-03 + d= 0,ls=0.0,diis 2 -54.5581708429 -2.13D-02 1.36D-02 4.73D-02 10.6 + 7.07D-03 2.24D-02 + d= 0,ls=0.0,diis 3 -54.5781604175 -2.00D-02 5.82D-04 5.79D-05 10.6 + 3.74D-04 2.48D-05 + d= 0,ls=0.0,diis 4 -54.5781905305 -3.01D-05 1.68D-05 2.90D-07 10.6 + 7.63D-05 1.38D-06 + d= 0,ls=0.0,diis 5 -54.5781909303 -4.00D-07 8.16D-07 1.29D-10 10.6 + 2.76D-07 5.92D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.578190930261 + One electron energy = -73.899624529404 + Coulomb energy = 26.070940135883 + Exchange-Corr. energy = -6.749506536740 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999400974 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.412184D+01 + MO Center= -8.3D-18, 1.5D-18, -2.0D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999454 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.273256D-01 + MO Center= -1.3D-15, -1.4D-15, -1.2D-15, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.599533 1 N s 3 0.482171 1 N s + 1 -0.252945 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.005737D-01 + MO Center= 2.0D-16, 6.9D-16, -7.1D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.639683 1 N py 6 -0.350665 1 N pz + 8 0.284997 1 N py 4 0.278052 1 N px + 9 -0.156231 1 N pz + + Vector 4 Occ=1.000000D+00 E=-3.005737D-01 + MO Center= 1.4D-15, -2.9D-16, 9.4D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643621 1 N px 6 0.440164 1 N pz + 7 0.286752 1 N px 9 0.196106 1 N pz + + Vector 5 Occ=1.000000D+00 E=-3.005737D-01 + MO Center= -7.5D-16, 5.4D-16, 6.7D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.541076 1 N pz 5 0.445868 1 N py + 4 -0.343383 1 N px 9 0.241065 1 N pz + 8 0.198647 1 N py 7 -0.152987 1 N px + + Vector 6 Occ=0.000000D+00 E= 3.875678D-01 + MO Center= -6.4D-15, -1.1D-15, 1.5D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.055005 1 N px 4 -0.813731 1 N px + 9 -0.248431 1 N pz 6 0.191616 1 N pz + 8 0.176486 1 N py + + Vector 7 Occ=0.000000D+00 E= 3.875678D-01 + MO Center= -2.2D-15, 1.9D-15, -8.1D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.033441 1 N pz 6 -0.797099 1 N pz + 7 0.283480 1 N px 8 -0.239871 1 N py + 4 -0.218650 1 N px 5 0.185014 1 N py + + Vector 8 Occ=0.000000D+00 E= 3.875678D-01 + MO Center= 9.9D-16, -9.3D-15, -2.4D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.056984 1 N py 5 -0.815258 1 N py + 9 0.276009 1 N pz 6 -0.212887 1 N pz + + Vector 9 Occ=0.000000D+00 E= 4.799250D-01 + MO Center= 7.5D-15, 8.3D-15, 8.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.975140 1 N s 2 -1.289620 1 N s + 10 -0.303702 1 N dxx 13 -0.303702 1 N dyy + 15 -0.303702 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.364384D+00 + MO Center= -4.7D-17, 1.6D-16, 5.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.983521 1 N dzz 10 -0.500854 1 N dxx + 13 -0.482667 1 N dyy 14 0.262551 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.364384D+00 + MO Center= 2.4D-16, 2.5D-16, -2.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.835299 1 N dxx 13 -0.828995 1 N dyy + 11 0.396182 1 N dxy 12 -0.246729 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.364384D+00 + MO Center= 2.4D-16, -2.9D-16, 2.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.408769 1 N dyz 12 -0.764865 1 N dxz + 11 0.556472 1 N dxy 15 -0.179642 1 N dzz + 13 0.167083 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.364384D+00 + MO Center= -6.4D-17, 2.2D-18, 2.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.572095 1 N dxy 12 0.538052 1 N dxz + 14 -0.369495 1 N dyz 13 0.166922 1 N dyy + 10 -0.152205 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.364384D+00 + MO Center= 2.4D-16, 1.4D-16, 7.9D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.432277 1 N dxz 14 0.893164 1 N dyz + 11 -0.215144 1 N dxy 10 0.167619 1 N dxx + 13 -0.154985 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.672445D+00 + MO Center= -3.0D-17, -4.3D-17, -4.1D-17, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.667564 1 N s 10 -1.269684 1 N dxx + 13 -1.269684 1 N dyy 15 -1.269684 1 N dzz + 2 1.190338 1 N s 1 -0.433971 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.406856D+01 + MO Center= -4.9D-18, -5.5D-18, 1.2D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000907 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.580624D-01 + MO Center= -4.8D-16, -3.4D-16, -4.0D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.556168 1 N s 2 0.537972 1 N s + 1 -0.246405 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.437840D-01 + MO Center= 2.4D-16, -8.6D-17, -1.2D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.679700 1 N px 7 0.437709 1 N px + + Vector 4 Occ=0.000000D+00 E=-1.437840D-01 + MO Center= -1.9D-17, 2.7D-16, 3.6D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.521284 1 N pz 5 0.438536 1 N py + 9 0.335693 1 N pz 8 0.282405 1 N py + 4 0.151043 1 N px + + Vector 5 Occ=0.000000D+00 E=-1.437840D-01 + MO Center= -4.7D-17, -6.9D-17, -4.3D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.526283 1 N py 6 -0.455887 1 N pz + 8 0.338912 1 N py 9 -0.293579 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.832348D-01 + MO Center= -1.7D-15, -1.4D-16, 8.8D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.935171 1 N px 4 -0.808095 1 N px + 9 -0.494513 1 N pz 6 0.427316 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.832348D-01 + MO Center= -2.8D-16, 3.2D-16, -4.7D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.784580 1 N pz 6 -0.677968 1 N pz + 8 -0.545989 1 N py 5 0.471797 1 N py + 7 0.459679 1 N px 4 -0.397216 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.832348D-01 + MO Center= -2.6D-16, -1.3D-15, -7.4D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.906082 1 N py 5 -0.782959 1 N py + 9 0.514651 1 N pz 6 -0.444717 1 N pz + 7 0.197802 1 N px 4 -0.170924 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.704109D-01 + MO Center= 2.2D-15, 1.2D-15, 4.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.990696 1 N s 2 -1.286181 1 N s + 10 -0.332571 1 N dxx 13 -0.332571 1 N dyy + 15 -0.332571 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.514820D+00 + MO Center= 1.7D-17, 4.8D-16, -8.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.869683 1 N dzz 13 0.856828 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.514820D+00 + MO Center= 5.5D-16, 4.1D-17, 1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.933075 1 N dxx 13 -0.491001 1 N dyy + 11 0.451266 1 N dxy 15 -0.442074 1 N dzz + 12 0.384006 1 N dxz 14 0.186061 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.514820D+00 + MO Center= 5.1D-18, -9.1D-17, -1.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.610538 1 N dxy 14 -0.411237 1 N dyz + 10 -0.258554 1 N dxx 12 0.185584 1 N dxz + 15 0.151975 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.514820D+00 + MO Center= -3.5D-18, -3.7D-17, 1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.666243 1 N dyz 11 0.368033 1 N dxy + 10 -0.152169 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.514820D+00 + MO Center= 2.0D-16, 4.0D-17, -1.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.669765 1 N dxz 11 -0.257627 1 N dxy + 10 -0.197991 1 N dxx 15 0.151675 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.825316D+00 + MO Center= 1.8D-17, 4.9D-18, 8.9D-18, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.625487 1 N s 10 -1.262426 1 N dxx + 13 -1.262426 1 N dyy 15 -1.262426 1 N dzz + 2 1.223030 1 N s 1 -0.434434 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 8 9 10 + overlap 1.000 0.999 0.931 0.740 0.778 0.960 0.916 0.921 0.999 0.859 + + + alpha 11 12 13 14 15 + beta 11 13 12 14 15 + overlap 0.814 0.887 0.965 0.826 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7518 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.17E-4 2.18E-4 2.18E-4 4.36E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.50E-2 1.80E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.90E-2 5.97E-2 6.10E-2 6.11E-2 6.11E-2 6.11E-2 1.22E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 1.10E-2 1.12E-2 1.20E-2 9.40E-3 9.83E-3 1.03E-2 2.06E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.00E-2 1.15E-2 1.20E-2 1.22E-2 1.25E-2 1.29E-2 2.59E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 6.00E-3 7.50E-3 8.00E-3 5.84E-3 6.17E-3 6.36E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.20E-2 1.30E-2 1.40E-2 1.30E-2 1.35E-2 1.41E-2 2.81E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.16E-4 5.18E-4 5.22E-4 4.75E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.77E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 9.12E-4 9.13E-4 9.14E-4 9.14E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 3.20E-3 3.20E-3 3.20E-3 6.40E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.90E-2 5.97E-2 6.10E-2 6.17E-2 6.17E-2 6.17E-2 1.23E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 2.09E-3 2.14E-3 2.16E-3 2.85E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.75E-3 5.00E-3 4.94E-3 4.96E-3 4.97E-3 4.97E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.80E-2 8.92E-2 9.10E-2 9.34E-2 9.34E-2 9.34E-2 9.34E-2 0.0 0.0 0.0 +dft:total 1 1 1 9.40E-2 9.55E-2 9.70E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F T T F 0.000000 1.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 10.7 + Time prior to 1st pass: 10.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5536685680 -5.46D+01 3.41D-02 1.11D-01 10.7 + 3.47D-03 8.42D-03 + d= 0,ls=0.0,diis 2 -54.5748924673 -2.12D-02 1.36D-02 4.76D-02 10.7 + 7.13D-03 2.24D-02 + d= 0,ls=0.0,diis 3 -54.5949403774 -2.00D-02 6.29D-04 6.62D-05 10.7 + 2.95D-04 2.21D-05 + d= 0,ls=0.0,diis 4 -54.5949719906 -3.16D-05 3.18D-05 5.37D-07 10.7 + 7.07D-05 1.46D-06 + d= 0,ls=0.0,diis 5 -54.5949724572 -4.67D-07 9.24D-07 1.37D-10 10.7 + 1.91D-07 2.91D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.594972457171 + One electron energy = -73.899152226827 + Coulomb energy = 26.070653391220 + Exchange-Corr. energy = -6.766473621565 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999399817 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.412514D+01 + MO Center= -5.1D-18, -6.0D-18, -2.1D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999558 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.279554D-01 + MO Center= -1.4D-15, -1.4D-15, -1.4D-15, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.600459 1 N s 3 0.480471 1 N s + 1 -0.252828 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.003506D-01 + MO Center= 1.7D-15, 2.1D-18, 3.9D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.730990 1 N px 7 0.326101 1 N px + 6 0.259747 1 N pz + + Vector 4 Occ=1.000000D+00 E=-3.003506D-01 + MO Center= -3.4D-16, 1.1D-15, -2.8D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.774692 1 N py 8 0.345597 1 N py + + Vector 5 Occ=1.000000D+00 E=-3.003506D-01 + MO Center= -4.6D-16, -2.1D-16, 7.5D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.732863 1 N pz 9 0.326936 1 N pz + 4 -0.265168 1 N px + + Vector 6 Occ=0.000000D+00 E= 3.872773D-01 + MO Center= 3.0D-15, -3.4D-15, 7.2D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.824834 1 N py 7 -0.724531 1 N px + 5 -0.636440 1 N py 4 0.559047 1 N px + + Vector 7 Occ=0.000000D+00 E= 3.872773D-01 + MO Center= -8.9D-15, -7.8D-15, -1.5D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.817002 1 N px 8 0.720832 1 N py + 4 -0.630398 1 N px 5 -0.556193 1 N py + + Vector 8 Occ=0.000000D+00 E= 3.872773D-01 + MO Center= 7.4D-16, 4.8D-16, -6.6D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.089367 1 N pz 6 -0.840554 1 N pz + + Vector 9 Occ=0.000000D+00 E= 4.811785D-01 + MO Center= 5.3D-15, 1.1D-14, 7.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.975409 1 N s 2 -1.289225 1 N s + 10 -0.303613 1 N dxx 13 -0.303613 1 N dyy + 15 -0.303613 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.363805D+00 + MO Center= -1.2D-17, -6.2D-17, 1.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.602983 1 N dyz 12 -0.602817 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.363805D+00 + MO Center= 2.2D-16, -7.5D-17, 2.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.833607 1 N dxx 15 -0.800143 1 N dzz + 11 -0.536996 1 N dxy 14 0.197783 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.363805D+00 + MO Center= 4.6D-17, -6.5D-17, 1.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.924439 1 N dyy 11 0.594664 1 N dxy + 15 -0.578544 1 N dzz 10 -0.345895 1 N dxx + 14 0.163036 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.363805D+00 + MO Center= 5.2D-17, 8.5D-17, 1.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.413602 1 N dxy 12 -0.637157 1 N dxz + 10 0.403913 1 N dxx 13 -0.342456 1 N dyy + 14 -0.165424 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.363805D+00 + MO Center= 2.9D-16, 1.8D-16, -1.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.492888 1 N dxz 11 0.596314 1 N dxy + 14 0.580845 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.672083D+00 + MO Center= -3.3D-17, 3.2D-18, -5.3D-17, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.667735 1 N s 10 -1.269704 1 N dxx + 13 -1.269704 1 N dyy 15 -1.269704 1 N dzz + 2 1.190299 1 N s 1 -0.433824 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.407346D+01 + MO Center= 2.0D-19, 7.0D-18, 2.1D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000964 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.588198D-01 + MO Center= -6.9D-16, -4.9D-16, -6.1D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.558770 1 N s 2 0.538236 1 N s + 1 -0.246680 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.447569D-01 + MO Center= 2.4D-16, -2.3D-16, 1.5D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.497908 1 N px 6 0.400429 1 N pz + 7 0.323542 1 N px 5 -0.274718 1 N py + 9 0.260200 1 N pz 8 -0.178513 1 N py + + Vector 4 Occ=0.000000D+00 E=-1.447569D-01 + MO Center= -9.5D-17, -5.1D-17, 1.7D-18, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.564041 1 N pz 4 -0.390522 1 N px + 9 0.366516 1 N pz 7 -0.253762 1 N px + + Vector 5 Occ=0.000000D+00 E=-1.447569D-01 + MO Center= 1.8D-16, 4.7D-16, -1.2D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.628633 1 N py 8 0.408488 1 N py + 4 0.288628 1 N px 7 0.187551 1 N px + + Vector 6 Occ=0.000000D+00 E= 4.785871D-01 + MO Center= -1.7D-15, -3.1D-15, -2.2D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.926400 1 N py 5 -0.802849 1 N py + 7 0.510034 1 N px 4 -0.442013 1 N px + + Vector 7 Occ=0.000000D+00 E= 4.785871D-01 + MO Center= -1.3D-16, 8.9D-17, -1.7D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.801322 1 N pz 6 -0.694452 1 N pz + 7 0.581791 1 N px 4 -0.504199 1 N px + 8 -0.376868 1 N py 5 0.326606 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.785871D-01 + MO Center= 2.1D-16, -9.3D-17, -1.7D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.723886 1 N px 9 -0.690098 1 N pz + 4 -0.627344 1 N px 6 0.598061 1 N pz + 8 -0.349830 1 N py 5 0.303175 1 N py + + Vector 9 Occ=0.000000D+00 E= 5.641091D-01 + MO Center= 1.7D-15, 3.2D-15, 6.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.993662 1 N s 2 -1.284016 1 N s + 10 -0.335140 1 N dxx 13 -0.335140 1 N dyy + 15 -0.335140 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.516058D+00 + MO Center= -2.4D-17, -1.2D-16, -8.7D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.983296 1 N dxy 14 -0.730897 1 N dyz + 10 -0.615180 1 N dxx 12 0.486965 1 N dxz + 13 0.485385 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.516058D+00 + MO Center= 1.1D-16, 2.0D-17, 1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.599739 1 N dxz 13 -0.354536 1 N dyy + 11 -0.211062 1 N dxy 15 0.203226 1 N dzz + 10 0.151311 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.516058D+00 + MO Center= -4.6D-18, 1.6D-16, -7.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.183620 1 N dyz 13 0.602396 1 N dyy + 10 -0.538445 1 N dxx 11 -0.483812 1 N dxy + 12 0.226231 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.516058D+00 + MO Center= 8.9D-18, 1.5D-16, -5.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.315922 1 N dxy 14 0.961489 1 N dyz + 10 0.336760 1 N dxx 15 -0.196835 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.516058D+00 + MO Center= 1.3D-16, 6.3D-17, 4.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.948166 1 N dzz 13 -0.506206 1 N dyy + 10 -0.441960 1 N dxx 12 -0.389988 1 N dxz + 14 0.351951 1 N dyz 11 0.151183 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 2.824079D+00 + MO Center= -1.3D-17, 5.6D-19, -1.5D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.620952 1 N s 10 -1.261743 1 N dxx + 13 -1.261743 1 N dyy 15 -1.261743 1 N dzz + 2 1.225187 1 N s 1 -0.434229 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 8 6 7 9 12 + overlap 1.000 0.999 0.815 0.849 0.956 0.684 0.935 0.714 0.999 0.589 + + + alpha 11 12 13 14 15 + beta 14 10 13 11 15 + overlap 0.745 0.539 0.693 0.830 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7519 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.18E-4 2.20E-4 2.22E-4 4.44E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.90E-2 5.97E-2 6.20E-2 6.18E-2 6.18E-2 6.18E-2 1.24E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 6.00E-3 8.50E-3 1.00E-2 9.56E-3 9.83E-3 1.03E-2 2.05E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.20E-2 1.40E-2 1.60E-2 1.22E-2 1.24E-2 1.29E-2 2.59E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 5.00E-3 6.50E-3 8.00E-3 5.89E-3 6.14E-3 6.40E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.30E-2 1.35E-2 1.40E-2 1.40E-2 1.43E-2 1.48E-2 2.95E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.20E-4 5.21E-4 5.24E-4 4.77E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.53E-5 3.71E-5 3.84E-5 7.68E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 9.04E-4 9.06E-4 9.09E-4 9.09E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 3.19E-3 3.19E-3 3.19E-3 6.38E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.90E-2 5.97E-2 6.20E-2 6.23E-2 6.23E-2 6.23E-2 1.25E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 1.91E-3 1.96E-3 1.99E-3 2.61E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.00E-3 5.00E-3 4.90E-3 4.92E-3 4.93E-3 4.93E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.40E-2 8.87E-2 9.10E-2 9.38E-2 9.38E-2 9.38E-2 9.38E-2 0.0 0.0 0.0 +dft:total 1 1 1 9.00E-2 9.52E-2 9.80E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F T 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 T T F F F 1.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBEOP Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + OP_PBE96 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 10.8 + Time prior to 1st pass: 10.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.4951651219 -5.45D+01 3.58D-02 1.25D-01 10.8 + 2.83D-03 1.05D-02 + d= 0,ls=0.0,diis 2 -54.5160956927 -2.09D-02 1.50D-02 5.54D-02 10.8 + 7.53D-03 2.59D-02 + d= 0,ls=0.0,diis 3 -54.5394240107 -2.33D-02 8.63D-04 1.61D-04 10.8 + 2.99D-04 1.97D-05 + d= 0,ls=0.0,diis 4 -54.5394839293 -5.99D-05 1.56D-05 2.80D-07 10.8 + 7.58D-05 1.26D-06 + d= 0,ls=0.0,diis 5 -54.5394843085 -3.79D-07 1.36D-06 4.83D-10 10.8 + 5.12D-07 2.28D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.539484308488 + One electron energy = -73.904433917390 + Coulomb energy = 26.076596173981 + Exchange-Corr. energy = -6.711646565080 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999412666 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.412313D+01 + MO Center= -5.6D-18, -1.2D-17, 8.7D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999112 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.145771D-01 + MO Center= -6.5D-16, -2.8D-16, -6.9D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.602864 1 N s 3 0.488658 1 N s + 1 -0.254726 1 N s + + Vector 3 Occ=1.000000D+00 E=-2.928722D-01 + MO Center= 7.4D-16, -6.1D-17, 1.6D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.754348 1 N px 7 0.331882 1 N px + 6 0.209417 1 N pz + + Vector 4 Occ=1.000000D+00 E=-2.928722D-01 + MO Center= -3.3D-17, -2.4D-16, 2.1D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.676085 1 N pz 5 -0.353327 1 N py + 9 0.297450 1 N pz 4 -0.177349 1 N px + 8 -0.155449 1 N py + + Vector 5 Occ=1.000000D+00 E=-2.928722D-01 + MO Center= -2.0D-16, 4.5D-16, 9.7D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.698611 1 N py 6 0.335317 1 N pz + 8 0.307360 1 N py + + Vector 6 Occ=0.000000D+00 E= 3.840144D-01 + MO Center= -2.6D-15, -4.7D-16, 5.2D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.059860 1 N px 4 -0.814485 1 N px + 9 -0.227612 1 N pz 8 0.181767 1 N py + 6 0.174916 1 N pz + + Vector 7 Occ=0.000000D+00 E= 3.840144D-01 + MO Center= -5.7D-17, 2.6D-16, -3.7D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.027295 1 N py 5 -0.789459 1 N py + 9 -0.306927 1 N pz 7 -0.242096 1 N px + 6 0.235869 1 N pz 4 0.186047 1 N px + + Vector 8 Occ=0.000000D+00 E= 3.840144D-01 + MO Center= -6.9D-16, -1.6D-15, -4.5D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.030601 1 N pz 6 -0.792000 1 N pz + 8 0.346087 1 N py 5 -0.265962 1 N py + 7 0.161974 1 N px + + Vector 9 Occ=0.000000D+00 E= 4.822459D-01 + MO Center= 3.2D-15, 1.6D-15, 3.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.977191 1 N s 2 -1.288274 1 N s + 10 -0.305445 1 N dxx 13 -0.305445 1 N dyy + 15 -0.305445 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.383572D+00 + MO Center= 1.3D-16, 1.8D-16, 2.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.980241 1 N dzz 10 -0.498059 1 N dxx + 13 -0.482182 1 N dyy 11 -0.256338 1 N dxy + 12 -0.222875 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.383572D+00 + MO Center= 1.3D-16, 7.7D-17, 1.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.461051 1 N dxz 13 -0.437529 1 N dyy + 11 0.383071 1 N dxy 14 -0.356427 1 N dyz + 10 0.284437 1 N dxx 15 0.153092 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.383572D+00 + MO Center= -1.2D-16, 5.0D-18, -8.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.569742 1 N dxy 14 0.541832 1 N dyz + 12 -0.412607 1 N dxz 13 -0.152804 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.383572D+00 + MO Center= 2.9D-17, 1.9D-16, 4.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.803959 1 N dxx 13 -0.734538 1 N dyy + 12 -0.699797 1 N dxz 11 -0.312169 1 N dxy + 14 -0.177212 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.383572D+00 + MO Center= 5.4D-17, 3.6D-16, -1.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.595689 1 N dyz 11 -0.475404 1 N dxy + 12 0.394583 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.676950D+00 + MO Center= 1.3D-17, -9.6D-19, 6.5D-18, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.663241 1 N s 10 -1.269274 1 N dxx + 13 -1.269274 1 N dyy 15 -1.269274 1 N dzz + 2 1.190107 1 N s 1 -0.433746 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.406686D+01 + MO Center= -3.8D-18, -1.3D-18, 1.4D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000485 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.600715D-01 + MO Center= -5.2D-16, -3.7D-16, -3.6D-16, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.573365 1 N s 2 0.524903 1 N s + 1 -0.246038 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.518318D-01 + MO Center= 3.0D-16, -7.9D-17, -1.5D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.664205 1 N px 7 0.439747 1 N px + + Vector 4 Occ=0.000000D+00 E=-1.518318D-01 + MO Center= -2.4D-16, -1.2D-16, 2.9D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.540491 1 N pz 5 -0.429389 1 N py + 9 0.357840 1 N pz 8 -0.284283 1 N py + + Vector 5 Occ=0.000000D+00 E=-1.518318D-01 + MO Center= 1.3D-16, 4.4D-16, 2.3D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.524919 1 N py 6 0.407831 1 N pz + 8 0.347530 1 N py 9 0.270011 1 N pz + 4 0.187980 1 N px + + Vector 6 Occ=0.000000D+00 E= 4.730894D-01 + MO Center= -2.9D-15, 2.2D-16, 5.2D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.037585 1 N px 4 -0.904663 1 N px + 9 -0.187626 1 N pz 6 0.163589 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.730894D-01 + MO Center= 4.9D-17, -1.4D-15, 7.9D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.923125 1 N py 5 -0.804865 1 N py + 9 -0.514723 1 N pz 6 0.448783 1 N pz + + Vector 8 Occ=0.000000D+00 E= 4.730894D-01 + MO Center= -5.3D-16, -1.3D-15, -2.4D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.904192 1 N pz 6 -0.788358 1 N pz + 8 0.509537 1 N py 5 -0.444261 1 N py + 7 0.201285 1 N px 4 -0.175499 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.589114D-01 + MO Center= 3.4D-15, 2.4D-15, 9.9D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.985339 1 N s 2 -1.291205 1 N s + 10 -0.332481 1 N dxx 13 -0.332481 1 N dyy + 15 -0.332481 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.508557D+00 + MO Center= 5.4D-17, 2.6D-16, -2.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.980711 1 N dzz 10 -0.641331 1 N dxx + 13 -0.339379 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.508557D+00 + MO Center= 4.2D-17, 1.4D-16, 2.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.539943 1 N dxz 11 0.640746 1 N dxy + 13 0.249323 1 N dyy 10 -0.211918 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.508557D+00 + MO Center= 2.2D-16, -9.5D-17, 1.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.032049 1 N dxy 13 -0.737928 1 N dyy + 10 0.642705 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.508557D+00 + MO Center= -4.4D-16, -2.7D-16, -2.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.225290 1 N dxy 12 -0.783196 1 N dxz + 13 0.524704 1 N dyy 10 -0.358196 1 N dxx + 15 -0.166508 1 N dzz 14 -0.150271 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.508557D+00 + MO Center= -1.9D-18, 1.4D-16, -2.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.724664 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.812419D+00 + MO Center= -2.3D-17, -5.8D-18, 9.4D-18, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.626067 1 N s 10 -1.262448 1 N dxx + 13 -1.262448 1 N dyy 15 -1.262448 1 N dzz + 2 1.223416 1 N s 1 -0.435327 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.999 0.863 0.942 0.886 0.966 0.952 0.976 0.998 0.957 + + + alpha 11 12 13 14 15 + beta 11 12 11 14 15 + overlap 0.711 0.653 0.662 0.884 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7527 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.23E-4 2.26E-4 2.30E-4 4.61E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.00E-2 5.17E-2 5.30E-2 5.35E-2 5.35E-2 5.35E-2 1.07E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 7.00E-3 8.50E-3 9.00E-3 9.64E-3 9.84E-3 1.02E-2 2.04E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.30E-2 1.32E-2 1.40E-2 1.20E-2 1.25E-2 1.30E-2 2.60E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 6.00E-3 7.00E-3 8.00E-3 5.90E-3 6.15E-3 6.58E-3 1.32E-4 0.0 0.0 0.0 +dft:excf 30 42 50 5.00E-3 6.00E-3 7.00E-3 5.81E-3 6.01E-3 6.32E-3 1.26E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.21E-4 5.22E-4 5.25E-4 4.77E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.53E-5 3.76E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.95E-4 8.96E-4 8.98E-4 8.98E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 3.19E-3 3.19E-3 3.19E-3 6.38E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.10E-2 5.27E-2 5.40E-2 5.41E-2 5.41E-2 5.41E-2 1.08E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.25E-3 2.00E-3 1.88E-3 1.94E-3 1.96E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.75E-3 5.00E-3 4.91E-3 4.92E-3 4.93E-3 4.93E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.70E-2 8.02E-2 8.30E-2 8.59E-2 8.59E-2 8.59E-2 8.59E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.40E-2 8.65E-2 8.90E-2 9.32E-2 9.32E-2 9.32E-2 9.32E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 5.88D-05s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F T 0.000000 0.000000 + 26 F F T T F 0.000000 0.720000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 T T F F F 1.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PW6B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + PW6B95 GGA Exchange Functional 0.720 + PW6B95 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 10.9 + Time prior to 1st pass: 10.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.6129725143 -5.46D+01 3.15D-02 1.22D-01 10.9 + 3.28D-03 5.24D-03 + d= 0,ls=0.0,diis 2 -54.6489513826 -3.60D-02 9.14D-03 2.58D-02 10.9 + 6.70D-03 1.95D-02 + d= 0,ls=0.0,diis 3 -54.6605696634 -1.16D-02 5.27D-04 2.00D-05 10.9 + 1.29D-03 1.93D-04 + d= 0,ls=0.0,diis 4 -54.6606603837 -9.07D-05 5.43D-05 2.49D-07 10.9 + 1.14D-04 1.57D-06 + d= 0,ls=0.0,diis 5 -54.6606610761 -6.92D-07 3.19D-06 1.66D-09 10.9 + 1.07D-06 1.98D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.660661076131 + One electron energy = -73.968730044731 + Coulomb energy = 26.156899370559 + Exchange-Corr. energy = -6.848830401960 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999432885 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.458313D+01 + MO Center= -4.4D-18, 5.6D-18, 1.9D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000268 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.418133D-01 + MO Center= -5.5D-16, -4.1D-16, -5.5D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.607074 1 N s 3 0.477175 1 N s + 1 -0.253092 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.763214D-01 + MO Center= 3.0D-16, 2.0D-16, -2.3D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.571275 1 N px 5 0.512236 1 N py + 7 0.245557 1 N px 8 0.220180 1 N py + 6 -0.178372 1 N pz + + Vector 4 Occ=1.000000D+00 E=-3.763214D-01 + MO Center= 2.4D-16, -1.4D-16, 7.6D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.752059 1 N pz 9 0.323265 1 N pz + 4 0.234447 1 N px + + Vector 5 Occ=1.000000D+00 E=-3.763214D-01 + MO Center= -1.5D-16, 3.1D-17, -1.2D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.598474 1 N py 4 -0.489119 1 N px + 8 0.257248 1 N py 7 -0.210243 1 N px + 6 0.152147 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.369207D-01 + MO Center= -8.7D-16, 4.3D-16, 5.6D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.845795 1 N px 4 -0.645617 1 N px + 9 -0.551263 1 N pz 8 -0.439274 1 N py + 6 0.420793 1 N pz 5 0.335309 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.369207D-01 + MO Center= -2.2D-17, 7.2D-16, -7.1D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.787853 1 N py 9 -0.763960 1 N pz + 5 -0.601388 1 N py 6 0.583150 1 N pz + + Vector 8 Occ=0.000000D+00 E= 4.369207D-01 + MO Center= -3.2D-15, -2.9D-15, -2.6D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.699269 1 N px 8 0.631306 1 N py + 9 0.569822 1 N pz 4 -0.533770 1 N px + 5 -0.481892 1 N py 6 -0.434960 1 N pz + + Vector 9 Occ=0.000000D+00 E= 5.304487D-01 + MO Center= 4.0D-15, 1.8D-15, 2.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.988883 1 N s 2 -1.278678 1 N s + 10 -0.312684 1 N dxx 13 -0.312684 1 N dyy + 15 -0.312684 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.450696D+00 + MO Center= 5.8D-17, -8.0D-17, 4.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.990943 1 N dzz 10 -0.574184 1 N dxx + 13 -0.416760 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.450696D+00 + MO Center= 1.3D-16, -2.8D-16, 8.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.543999 1 N dyz 12 -0.728491 1 N dxz + 11 0.240023 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.450696D+00 + MO Center= 5.1D-18, 1.0D-16, -3.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.002360 1 N dxy 12 -0.950502 1 N dxz + 14 -0.577563 1 N dyz 13 0.461954 1 N dyy + 10 -0.402758 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.450696D+00 + MO Center= 6.9D-17, 9.6D-17, 3.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.349088 1 N dxy 12 0.550211 1 N dxz + 13 -0.477803 1 N dyy 10 0.457703 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.450696D+00 + MO Center= -2.7D-17, -7.9D-17, -3.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.120828 1 N dxz 13 0.617113 1 N dyy + 10 -0.545436 1 N dxx 14 0.510256 1 N dyz + 11 0.341249 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 2.776268D+00 + MO Center= 9.2D-18, 1.7D-17, -1.4D-17, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.652595 1 N s 10 -1.267500 1 N dxx + 13 -1.267500 1 N dyy 15 -1.267500 1 N dzz + 2 1.198300 1 N s 1 -0.432526 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.452137D+01 + MO Center= 6.3D-18, -7.0D-18, 8.2D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001893 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.280763D-01 + MO Center= 1.1D-16, 1.8D-16, 1.2D-16, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.570147 1 N s 2 0.528555 1 N s + 1 -0.244197 1 N s + + Vector 3 Occ=0.000000D+00 E=-8.529815D-02 + MO Center= -4.6D-18, 1.9D-17, 1.1D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.607278 1 N py 8 0.492418 1 N py + 6 0.179472 1 N pz + + Vector 4 Occ=0.000000D+00 E=-8.529815D-02 + MO Center= -1.3D-16, -1.3D-16, -9.3D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.598249 1 N px 7 0.485097 1 N px + 6 0.181208 1 N pz + + Vector 5 Occ=0.000000D+00 E=-8.529815D-02 + MO Center= -1.9D-17, -5.0D-17, 1.0D-18, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.584002 1 N pz 9 0.473545 1 N pz + 4 -0.207593 1 N px 7 -0.168329 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.349214D-01 + MO Center= -4.5D-15, -2.1D-15, -4.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.928410 1 N px 4 0.865348 1 N px + 8 -0.433403 1 N py 5 0.403964 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.349214D-01 + MO Center= -3.5D-16, 9.9D-16, -1.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.713029 1 N pz 8 -0.699464 1 N py + 6 -0.664597 1 N pz 5 0.651953 1 N py + 7 0.249409 1 N px 4 -0.232468 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.349214D-01 + MO Center= 1.8D-15, -3.1D-15, -3.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.735780 1 N pz 6 0.685802 1 N pz + 8 -0.618690 1 N py 5 0.576666 1 N py + 7 0.368396 1 N px 4 -0.343373 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.981466D-01 + MO Center= 3.2D-15, 4.2D-15, 5.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.995561 1 N s 2 -1.283268 1 N s + 10 -0.339478 1 N dxx 13 -0.339478 1 N dyy + 15 -0.339478 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.584724D+00 + MO Center= -1.1D-16, 1.2D-16, -1.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.387131 1 N dxy 10 0.523388 1 N dxx + 13 -0.472242 1 N dyy 12 0.271626 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.584724D+00 + MO Center= 1.0D-16, 1.1D-17, -4.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.957956 1 N dxy 10 -0.815920 1 N dxx + 13 0.523324 1 N dyy 15 0.292596 1 N dzz + 12 0.174484 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.584724D+00 + MO Center= 3.7D-17, 6.0D-18, 5.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.941475 1 N dzz 13 -0.699177 1 N dyy + 14 -0.295509 1 N dyz 10 -0.242298 1 N dxx + 11 -0.211660 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.584724D+00 + MO Center= 4.9D-17, -1.0D-16, -2.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.523992 1 N dyz 12 -0.775311 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.584724D+00 + MO Center= -4.9D-17, -4.0D-17, 1.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.514814 1 N dxz 14 0.765310 1 N dyz + 11 -0.332628 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 2.890968D+00 + MO Center= 3.3D-17, -2.0D-17, 1.4D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.614639 1 N s 10 -1.260575 1 N dxx + 13 -1.260575 1 N dyy 15 -1.260575 1 N dzz + 2 1.230167 1 N s 1 -0.433594 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 3 8 7 6 9 12 + overlap 1.000 0.999 0.628 0.767 0.699 0.860 0.973 0.853 0.998 0.921 + + + alpha 11 12 13 14 15 + beta 13 14 10 11 15 + overlap 0.992 0.746 0.984 0.679 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7529 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.20E-4 2.21E-4 2.22E-4 4.44E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.77E-2 1.80E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.70E-2 7.85E-2 8.00E-2 8.16E-2 8.16E-2 8.17E-2 1.63E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 2.00E-2 2.22E-2 2.40E-2 2.16E-2 2.23E-2 2.34E-2 4.67E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.40E-2 1.50E-2 1.70E-2 1.46E-2 1.49E-2 1.55E-2 3.09E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 4.00E-3 5.25E-3 7.00E-3 5.91E-3 6.22E-3 6.36E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.60E-2 1.70E-2 1.90E-2 1.76E-2 1.81E-2 1.87E-2 3.74E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 7.50E-4 1.00E-3 5.23E-4 5.24E-4 5.25E-4 4.78E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.80E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.94E-4 8.95E-4 8.98E-4 8.98E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 3.19E-3 3.19E-3 3.19E-3 6.38E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.70E-2 7.85E-2 8.00E-2 8.22E-2 8.22E-2 8.22E-2 1.64E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.00E-3 1.00E-3 1.89E-3 1.95E-3 1.97E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 5.00E-3 4.94E-3 4.95E-3 4.96E-3 4.96E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.460000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F T 0.000000 0.000000 + 27 F F T T F 0.000000 0.540000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 T T F F F 1.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PWB6K Method XC Functional + Hartree-Fock (Exact) Exchange 0.460 + PWB6K GGA Exchange Functional 0.540 + PWB6K Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 11.0 + Time prior to 1st pass: 11.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5777414267 -5.46D+01 2.87D-02 1.19D-01 11.0 + 2.90D-03 3.52D-03 + d= 0,ls=0.0,diis 2 -54.6188192713 -4.11D-02 6.23D-03 1.38D-02 11.0 + 6.16D-03 1.57D-02 + d= 0,ls=0.0,diis 3 -54.6258096466 -6.99D-03 7.62D-04 5.04D-05 11.0 + 1.76D-03 3.49D-04 + d= 0,ls=0.0,diis 4 -54.6259822387 -1.73D-04 9.56D-05 1.19D-06 11.0 + 1.39D-04 1.70D-06 + d= 0,ls=0.0,diis 5 -54.6259834999 -1.26D-06 6.65D-06 8.10D-09 11.1 + 1.11D-06 2.81D-10 + d= 0,ls=0.0,diis 6 -54.6259835023 -2.45D-09 1.31D-07 2.56D-12 11.1 + 7.84D-08 8.29D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.625983502308 + One electron energy = -73.979162543180 + Coulomb energy = 26.170950305118 + Exchange-Corr. energy = -6.817771264245 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999437418 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.485535D+01 + MO Center= -8.0D-18, -2.9D-18, -7.2D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000585 1 N s + + Vector 2 Occ=1.000000D+00 E=-9.234979D-01 + MO Center= -3.0D-16, 2.0D-16, -1.3D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.609080 1 N s 3 0.469778 1 N s + 1 -0.252546 1 N s + + Vector 3 Occ=1.000000D+00 E=-4.272455D-01 + MO Center= 2.8D-17, -1.3D-16, 2.4D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.520010 1 N pz 5 0.509797 1 N py + 4 0.303169 1 N px 9 -0.222314 1 N pz + 8 0.217948 1 N py + + Vector 4 Occ=1.000000D+00 E=-4.272455D-01 + MO Center= 1.7D-16, 3.9D-17, 1.3D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.548362 1 N pz 4 0.504132 1 N px + 5 0.259548 1 N py 9 0.234436 1 N pz + 7 0.215526 1 N px + + Vector 5 Occ=1.000000D+00 E=-4.272455D-01 + MO Center= 1.4D-16, -1.0D-16, -1.3D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.543099 1 N py 4 0.525504 1 N px + 8 -0.232186 1 N py 6 -0.226061 1 N pz + 7 0.224663 1 N px + + Vector 6 Occ=0.000000D+00 E= 4.737862D-01 + MO Center= 3.2D-16, -6.9D-17, -3.1D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.788365 1 N px 9 -0.736471 1 N pz + 4 -0.600842 1 N px 6 0.561292 1 N pz + 8 -0.221910 1 N py 5 0.169126 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.737862D-01 + MO Center= 1.2D-16, -8.1D-17, 1.7D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.737363 1 N pz 8 -0.641102 1 N py + 6 -0.561971 1 N pz 7 0.508368 1 N px + 5 0.488607 1 N py 4 -0.387446 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.737862D-01 + MO Center= -4.3D-16, -6.3D-16, -2.7D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.867697 1 N py 5 -0.661304 1 N py + 7 0.577232 1 N px 4 -0.439929 1 N px + 9 0.356454 1 N pz 6 -0.271667 1 N pz + + Vector 9 Occ=0.000000D+00 E= 5.661222D-01 + MO Center= -8.8D-17, 9.4D-16, 4.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.998902 1 N s 2 -1.270659 1 N s + 10 -0.319388 1 N dxx 13 -0.319388 1 N dyy + 15 -0.319388 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.505109D+00 + MO Center= 5.5D-17, 3.3D-17, 1.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.229987 1 N dxz 14 0.971241 1 N dyz + 11 -0.637141 1 N dxy 15 0.212469 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.505109D+00 + MO Center= -2.2D-17, -6.1D-18, 6.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.890029 1 N dxx 15 -0.756416 1 N dzz + 12 0.438131 1 N dxz 11 0.177638 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.505109D+00 + MO Center= -4.5D-17, -7.3D-17, -4.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.149077 1 N dxy 13 -0.600005 1 N dyy + 12 0.590936 1 N dxz 15 0.503952 1 N dzz + 14 -0.289854 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.505109D+00 + MO Center= 1.3D-16, -1.6D-16, -1.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.773043 1 N dxz 13 0.771756 1 N dyy + 11 0.698047 1 N dxy 10 -0.420685 1 N dxx + 14 -0.351379 1 N dyz 15 -0.351071 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.505109D+00 + MO Center= -1.4D-16, -1.6D-16, -3.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.355382 1 N dyz 11 0.868819 1 N dxy + 12 -0.590231 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.858663D+00 + MO Center= -1.2D-17, 5.0D-18, -7.8D-18, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.642594 1 N s 10 -1.265817 1 N dxx + 13 -1.265817 1 N dyy 15 -1.265817 1 N dzz + 2 1.205789 1 N s 1 -0.432427 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.478680D+01 + MO Center= 4.6D-18, -6.3D-18, 5.6D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002445 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.678303D-01 + MO Center= 1.9D-16, 1.6D-16, 1.7D-16, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.569090 1 N s 2 0.525082 1 N s + 1 -0.242481 1 N s + + Vector 3 Occ=0.000000D+00 E=-3.902284D-02 + MO Center= 6.5D-17, -7.5D-18, -1.8D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.579348 1 N pz 9 0.540904 1 N pz + + Vector 4 Occ=0.000000D+00 E=-3.902284D-02 + MO Center= -2.6D-16, 3.6D-17, -8.9D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.581810 1 N px 7 0.543202 1 N px + + Vector 5 Occ=0.000000D+00 E=-3.902284D-02 + MO Center= -9.0D-18, -1.9D-16, 3.1D-19, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.594586 1 N py 8 0.555130 1 N py + + Vector 6 Occ=0.000000D+00 E= 5.886448D-01 + MO Center= 1.0D-15, 7.0D-16, 3.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.955794 1 N pz 6 0.933965 1 N pz + 7 -0.261357 1 N px 4 0.255388 1 N px + 8 -0.183149 1 N py 5 0.178966 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.886448D-01 + MO Center= 2.1D-15, 6.0D-16, -6.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.922963 1 N px 4 0.901884 1 N px + 9 0.303573 1 N pz 6 -0.296640 1 N pz + 8 -0.267163 1 N py 5 0.261062 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.886448D-01 + MO Center= -1.6D-16, 5.0D-16, -5.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.954187 1 N py 5 0.932395 1 N py + 7 0.308586 1 N px 4 -0.301538 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.309784D-01 + MO Center= -2.9D-15, -1.6D-15, -2.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.004686 1 N s 2 -1.276353 1 N s + 10 -0.347040 1 N dxx 13 -0.347040 1 N dyy + 15 -0.347040 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.643059D+00 + MO Center= 7.6D-17, 4.7D-17, -1.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.881090 1 N dxx 15 -0.689713 1 N dzz + 12 -0.385132 1 N dxz 11 -0.373660 1 N dxy + 14 0.367086 1 N dyz 13 -0.191377 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.643059D+00 + MO Center= 3.3D-17, 9.5D-17, 1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.534472 1 N dyz 13 0.410795 1 N dyy + 10 -0.346614 1 N dxx 11 -0.230936 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.643059D+00 + MO Center= -2.4D-17, -7.9D-18, 1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.669662 1 N dxz 11 -0.210660 1 N dxy + 14 0.210353 1 N dyz 10 0.198353 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.643059D+00 + MO Center= -7.5D-17, -1.2D-16, 3.4D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.645558 1 N dxy 15 -0.268375 1 N dzz + 14 0.234370 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.643059D+00 + MO Center= 9.1D-18, -6.4D-17, 4.2D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.872573 1 N dyy 15 -0.666577 1 N dzz + 14 -0.641455 1 N dyz 11 -0.234114 1 N dxy + 10 -0.205996 1 N dxx 12 0.193491 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.962827D+00 + MO Center= 1.0D-17, -1.3D-17, 1.9D-17, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.603667 1 N s 10 -1.258515 1 N dxx + 13 -1.258515 1 N dyy 15 -1.258515 1 N dzz + 2 1.238808 1 N s 1 -0.433581 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 5 7 8 7 9 12 + overlap 1.000 0.998 0.706 0.756 0.614 0.786 0.741 0.579 0.998 0.779 + + + alpha 11 12 13 14 15 + beta 10 14 14 11 15 + overlap 0.823 0.576 0.733 0.699 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7533 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.59E-4 2.62E-4 2.66E-4 4.43E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 6 6 6 9.10E-2 9.40E-2 9.70E-2 9.89E-2 9.89E-2 9.89E-2 1.65E-2 0.0 0.0 0.0 +dft:xcrho 36 51 66 2.40E-2 2.70E-2 3.20E-2 2.60E-2 2.68E-2 2.80E-2 4.25E-4 0.0 0.0 0.0 +dft:tabcd 36 51 66 1.70E-2 1.80E-2 1.90E-2 1.75E-2 1.81E-2 1.95E-2 2.95E-4 0.0 0.0 0.0 +dft:ebf 36 51 66 6.00E-3 7.50E-3 1.10E-2 7.11E-3 7.36E-3 7.63E-3 1.16E-4 0.0 0.0 0.0 +dft:excf 36 51 66 1.70E-2 2.00E-2 2.30E-2 2.08E-2 2.18E-2 2.26E-2 3.42E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.14E-4 6.17E-4 6.20E-4 4.77E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.27E-5 4.42E-5 4.58E-5 7.63E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.09E-3 1.09E-3 1.09E-3 9.10E-5 0.0 0.0 0.0 +dft:diis 6 6 6 1.00E-3 2.00E-3 3.00E-3 3.80E-3 3.81E-3 3.81E-3 6.35E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 9.10E-2 9.40E-2 9.70E-2 0.10 0.10 0.10 1.66E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 2.00E-3 3.00E-3 2.27E-3 2.34E-3 2.37E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 5.00E-3 4.95E-3 4.97E-3 4.97E-3 4.97E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.13 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.614413 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F T 0.000000 0.000000 + 32 F F T T F 0.000000 0.385587 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 T T F F F 1.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + dlDF Method XC Functional + Hartree-Fock (Exact) Exchange 0.614 + dlDF Exchange Functional 0.386 + dlDF Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 11.1 + Time prior to 1st pass: 11.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.9142941478 -5.49D+01 2.78D-02 1.26D-01 11.1 + 6.86D-03 1.24D-02 + d= 0,ls=0.0,diis 2 -54.9639332470 -4.96D-02 4.25D-03 8.21D-03 11.1 + 6.55D-03 1.52D-02 + d= 0,ls=0.0,diis 3 -54.9687527461 -4.82D-03 9.76D-04 1.14D-04 11.2 + 1.04D-03 1.49D-04 + d= 0,ls=0.0,diis 4 -54.9688613904 -1.09D-04 8.48D-06 3.98D-08 11.2 + 4.10D-05 7.38D-07 + d= 0,ls=0.0,diis 5 -54.9688615082 -1.18D-07 1.05D-06 3.44D-10 11.2 + 1.84D-06 3.51D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.968861508175 + One electron energy = -74.016187802602 + Coulomb energy = 26.219147439757 + Exchange-Corr. energy = -7.171821145330 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999459191 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.508125D+01 + MO Center= 3.8D-17, 4.6D-17, 2.7D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001313 1 N s + + Vector 2 Occ=1.000000D+00 E=-9.905608D-01 + MO Center= 3.8D-14, 3.8D-14, 3.9D-14, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.614466 1 N s 3 0.460417 1 N s + 1 -0.251919 1 N s + + Vector 3 Occ=1.000000D+00 E=-4.716045D-01 + MO Center= 8.5D-15, 6.9D-15, 3.4D-15, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.646801 1 N pz 4 -0.436786 1 N px + 9 0.269758 1 N pz 7 -0.182168 1 N px + + Vector 4 Occ=1.000000D+00 E=-4.716045D-01 + MO Center= -4.9D-14, -2.4D-15, -3.3D-14, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.641343 1 N px 6 0.455912 1 N pz + 7 0.267482 1 N px 9 0.190145 1 N pz + + Vector 5 Occ=1.000000D+00 E=-4.716045D-01 + MO Center= 1.4D-14, -3.0D-14, 3.6D-15, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.773672 1 N py 8 0.322672 1 N py + 4 -0.166250 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.010533D-01 + MO Center= -4.7D-14, 6.5D-14, 1.5D-13, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.975989 1 N pz 6 -0.738581 1 N pz + 8 0.421102 1 N py 5 -0.318670 1 N py + 7 -0.295730 1 N px 4 0.223794 1 N px + + Vector 7 Occ=0.000000D+00 E= 5.010533D-01 + MO Center= 2.3D-13, 8.9D-14, 2.9D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.018296 1 N px 4 -0.770597 1 N px + 8 0.402806 1 N py 5 -0.304824 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.010533D-01 + MO Center= -6.0D-15, 1.6D-14, -9.3D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.936888 1 N py 5 -0.708991 1 N py + 9 -0.496613 1 N pz 6 0.375813 1 N pz + 7 -0.304885 1 N px 4 0.230722 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.903278D-01 + MO Center= -1.7D-13, -1.6D-13, -1.7D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.006456 1 N s 2 -1.263890 1 N s + 10 -0.323584 1 N dxx 13 -0.323584 1 N dyy + 15 -0.323584 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.530273D+00 + MO Center= -9.1D-16, -1.7D-15, -7.5D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.984289 1 N dzz 13 -0.569415 1 N dyy + 10 -0.414875 1 N dxx 11 0.205396 1 N dxy + 12 0.156815 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.530273D+00 + MO Center= 2.0D-15, -4.0D-15, -2.2D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.515087 1 N dyz 11 -0.571652 1 N dxy + 12 -0.452465 1 N dxz 13 -0.234035 1 N dyy + 10 0.163606 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.530273D+00 + MO Center= -6.0D-15, -8.0D-15, -4.3D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.048023 1 N dxy 14 0.767602 1 N dyz + 13 0.565013 1 N dyy 10 -0.550653 1 N dxx + 12 0.259048 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.530273D+00 + MO Center= -8.5D-15, -5.4D-15, -1.7D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.102589 1 N dxy 10 0.704622 1 N dxx + 13 -0.549290 1 N dyy 12 0.314101 1 N dxz + 14 0.202384 1 N dyz 15 -0.155332 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.530273D+00 + MO Center= -6.1D-15, 2.8D-16, -2.9D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.613976 1 N dxz 11 -0.563003 1 N dxy + 14 0.267351 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.884896D+00 + MO Center= 1.3D-15, 1.3D-15, 1.3D-15, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.636014 1 N s 10 -1.264735 1 N dxx + 13 -1.264735 1 N dyy 15 -1.264735 1 N dzz + 2 1.210160 1 N s 1 -0.431363 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.504137D+01 + MO Center= 5.0D-17, 6.7D-17, 5.3D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002588 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.269319D-01 + MO Center= -4.0D-14, -4.0D-14, -4.0D-14, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.618040 1 N s 2 0.516667 1 N s + 1 -0.245654 1 N s + + Vector 3 Occ=0.000000D+00 E=-5.259020D-02 + MO Center= 1.3D-14, -8.2D-15, 1.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.495085 1 N px 4 0.437372 1 N px + 8 -0.361981 1 N py 5 -0.319784 1 N py + + Vector 4 Occ=0.000000D+00 E=-5.259020D-02 + MO Center= -1.3D-15, -1.9D-15, 6.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.519854 1 N pz 6 0.459253 1 N pz + 8 -0.256257 1 N py 5 -0.226385 1 N py + 7 -0.200977 1 N px 4 -0.177548 1 N px + + Vector 5 Occ=0.000000D+00 E=-5.259020D-02 + MO Center= 5.6D-14, 7.8D-14, 6.0D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.423803 1 N py 5 0.374400 1 N py + 9 0.325409 1 N pz 7 0.301341 1 N px + 6 0.287476 1 N pz 4 0.266213 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.461101D-01 + MO Center= 1.5D-13, 4.4D-13, 2.5D-13, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.849358 1 N py 8 -0.814691 1 N py + 6 0.478151 1 N pz 9 -0.458635 1 N pz + 4 0.288362 1 N px 7 -0.276592 1 N px + + Vector 7 Occ=0.000000D+00 E= 5.461101D-01 + MO Center= 8.9D-14, -1.1D-13, 1.4D-13, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.717049 1 N pz 9 -0.687782 1 N pz + 5 -0.558269 1 N py 8 0.535483 1 N py + 4 0.455376 1 N px 7 -0.436789 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.461101D-01 + MO Center= 1.0D-13, 1.2D-15, -6.3D-14, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.861784 1 N px 7 -0.826609 1 N px + 6 -0.538891 1 N pz 9 0.516895 1 N pz + + Vector 9 Occ=0.000000D+00 E= 5.564270D-01 + MO Center= -3.7D-13, -3.6D-13, -3.5D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.005154 1 N s 2 -1.276958 1 N s + 10 -0.354898 1 N dxx 13 -0.354898 1 N dyy + 15 -0.354898 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.638480D+00 + MO Center= -8.8D-16, -4.0D-16, -8.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.989997 1 N dxx 15 -0.539088 1 N dzz + 13 -0.450909 1 N dyy 14 0.179128 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.638480D+00 + MO Center= -1.8D-16, -9.5D-16, -1.0D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.938712 1 N dyz 13 0.750340 1 N dyy + 15 -0.657414 1 N dzz 12 -0.324366 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.638480D+00 + MO Center= -2.2D-16, 2.0D-16, -6.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.922016 1 N dxy 14 0.909160 1 N dyz + 12 -0.776828 1 N dxz 15 0.445237 1 N dzz + 13 -0.399496 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.638480D+00 + MO Center= -8.7D-16, -7.5D-16, -8.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.352282 1 N dxz 11 1.048615 1 N dxy + 14 0.183748 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.638480D+00 + MO Center= -5.7D-16, -8.0D-16, -1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.107428 1 N dyz 11 1.015187 1 N dxy + 12 -0.675692 1 N dxz 15 -0.280770 1 N dzz + 13 0.252126 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.893285D+00 + MO Center= 2.0D-16, 2.0D-16, 2.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.584853 1 N s 10 -1.256155 1 N dxx + 13 -1.256155 1 N dyy 15 -1.256155 1 N dzz + 2 1.241717 1 N s 1 -0.431347 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 8 8 7 9 11 + overlap 1.000 0.997 0.912 0.763 0.716 0.667 0.695 0.875 0.997 0.719 + + + alpha 11 12 13 14 15 + beta 14 13 10 14 15 + overlap 0.700 0.602 0.749 0.643 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7560 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.17E-4 2.19E-4 2.21E-4 4.43E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.70E-2 7.80E-2 7.90E-2 7.94E-2 7.94E-2 7.94E-2 1.59E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 2.10E-2 2.35E-2 2.70E-2 2.17E-2 2.23E-2 2.32E-2 4.65E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 9.00E-3 1.30E-2 1.80E-2 1.47E-2 1.51E-2 1.56E-2 3.12E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 5.00E-3 9.50E-3 1.20E-2 6.01E-3 6.15E-3 6.33E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.00E-2 1.30E-2 1.80E-2 1.57E-2 1.61E-2 1.67E-2 3.35E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 5.24E-4 5.24E-4 5.25E-4 4.78E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.69E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.97E-4 8.97E-4 8.98E-4 8.98E-5 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 3.17E-3 3.17E-3 3.17E-3 6.34E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.70E-2 7.80E-2 7.90E-2 8.00E-2 8.00E-2 8.00E-2 1.60E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 1.89E-3 1.95E-3 1.97E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.00E-3 5.00E-3 5.08E-3 5.10E-3 5.10E-3 5.10E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F T 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 T T F F F 1.000000 0.000000 + 25 F F F T F 0.000000 1.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Filatov Thiel 1997 Method XC Functional + Slater Exchange Functional 1.000 local + Filatov Thiel 1997 Method X Functional 1.000 non-local + Filatov Thiel 1997 Method C Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 11.2 + Time prior to 1st pass: 11.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5212415778 -5.45D+01 3.66D-02 1.28D-01 11.2 + 2.82D-03 4.98D-03 + d= 0,ls=0.0,diis 2 -54.5511406869 -2.99D-02 1.37D-02 4.60D-02 11.2 + 7.47D-03 2.65D-02 + d= 0,ls=0.0,diis 3 -54.5722602470 -2.11D-02 1.17D-03 1.58D-04 11.3 + 2.51D-03 5.46D-04 + d= 0,ls=0.0,diis 4 -54.5726397542 -3.80D-04 2.25D-04 1.96D-06 11.3 + 8.24D-04 3.21D-05 + d= 0,ls=0.0,diis 5 -54.5726607779 -2.10D-05 1.99D-05 2.61D-08 11.3 + 5.63D-05 1.26D-07 + d= 0,ls=0.0,diis 6 -54.5726608574 -7.94D-08 3.29D-07 1.40D-11 11.3 + 3.23D-06 3.15D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.572660857396 + One electron energy = -73.928638554358 + Coulomb energy = 26.113473924020 + Exchange-Corr. energy = -6.757496227058 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999452603 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.409301D+01 + MO Center= 1.1D-16, -1.1D-18, 2.0D-16, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999659 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.325782D-01 + MO Center= 1.6D-13, 8.3D-14, 1.5D-13, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.621060 1 N s 3 0.462337 1 N s + 1 -0.255063 1 N s + + Vector 3 Occ=1.000000D+00 E=-2.971661D-01 + MO Center= 2.2D-14, 2.6D-14, 1.3D-14, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.631585 1 N py 6 -0.475299 1 N pz + 8 0.265313 1 N py 9 -0.199661 1 N pz + + Vector 4 Occ=1.000000D+00 E=-2.971661D-01 + MO Center= -1.0D-13, -1.0D-13, -1.5D-13, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.559560 1 N pz 4 0.405438 1 N px + 5 0.387399 1 N py 9 0.235057 1 N pz + 7 0.170314 1 N px 8 0.162736 1 N py + + Vector 5 Occ=1.000000D+00 E=-2.971661D-01 + MO Center= -2.4D-14, 3.1D-14, 4.3D-14, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.678550 1 N px 6 -0.297570 1 N pz + 7 0.285041 1 N px 5 -0.280335 1 N py + + Vector 6 Occ=0.000000D+00 E= 4.000872D-01 + MO Center= 7.7D-15, 7.3D-14, -3.9D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.974799 1 N py 5 -0.739196 1 N py + 9 -0.501707 1 N pz 6 0.380448 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.000872D-01 + MO Center= 1.6D-13, 4.4D-13, 8.9D-13, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.976723 1 N pz 6 -0.740655 1 N pz + 8 0.481381 1 N py 5 -0.365034 1 N py + 7 0.174414 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.000872D-01 + MO Center= 7.3D-13, -1.3D-13, -7.0D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.082369 1 N px 4 -0.820767 1 N px + 8 -0.184868 1 N py + + Vector 9 Occ=0.000000D+00 E= 4.868348D-01 + MO Center= -8.9D-13, -3.8D-13, -7.7D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.976670 1 N s 2 -1.284900 1 N s + 10 -0.300064 1 N dxx 13 -0.300064 1 N dyy + 15 -0.300064 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.375645D+00 + MO Center= -1.1D-14, 1.2D-15, -6.0D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.321453 1 N dyz 10 0.614294 1 N dxx + 13 -0.434261 1 N dyy 15 -0.180032 1 N dzz + 11 0.178156 1 N dxy 12 -0.159119 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.375645D+00 + MO Center= -1.5D-14, -1.9D-14, -1.7D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.893523 1 N dxy 13 0.719545 1 N dyy + 15 -0.721061 1 N dzz 12 -0.336538 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.375645D+00 + MO Center= -3.4D-15, 5.9D-15, -2.6D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.117195 1 N dxy 12 -0.923055 1 N dxz + 15 0.486104 1 N dzz 13 -0.397750 1 N dyy + 14 -0.308588 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.375645D+00 + MO Center= -2.1D-14, -1.3D-14, -2.2D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.281282 1 N dxz 11 0.880143 1 N dxy + 14 0.434640 1 N dyz 10 -0.324741 1 N dxx + 15 0.302355 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.375645D+00 + MO Center= -1.6D-14, -1.6D-14, -2.0D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.978067 1 N dyz 10 -0.713707 1 N dxx + 12 -0.606390 1 N dxz 11 -0.383537 1 N dxy + 13 0.367377 1 N dyy 15 0.346330 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.704558D+00 + MO Center= 5.6D-15, 3.5D-16, 3.9D-15, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.671360 1 N s 10 -1.270550 1 N dxx + 13 -1.270550 1 N dyy 15 -1.270550 1 N dzz + 2 1.184392 1 N s 1 -0.432495 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.405999D+01 + MO Center= 2.8D-16, -4.7D-16, -7.0D-16, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001224 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.413419D-01 + MO Center= 6.4D-14, 1.3D-13, 2.1D-13, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.587073 1 N s 2 0.466978 1 N s + 1 -0.234637 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.332504D-01 + MO Center= -5.1D-14, -7.0D-14, 3.0D-14, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.498686 1 N pz 5 0.408886 1 N py + 9 0.374418 1 N pz 8 0.306995 1 N py + + Vector 4 Occ=0.000000D+00 E=-1.332504D-01 + MO Center= -2.1D-14, 5.3D-14, 4.1D-14, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.629486 1 N px 7 0.472624 1 N px + 5 -0.191730 1 N py + + Vector 5 Occ=0.000000D+00 E=-1.332504D-01 + MO Center= -2.6D-14, 3.0D-14, -6.0D-14, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.478681 1 N py 6 -0.429332 1 N pz + 8 0.359398 1 N py 9 -0.322346 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.259182D-01 + MO Center= 7.1D-14, 1.8D-13, -1.7D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.721077 1 N py 9 -0.697382 1 N pz + 5 -0.655146 1 N py 6 0.633617 1 N pz + 7 0.276493 1 N px 4 -0.251212 1 N px + + Vector 7 Occ=0.000000D+00 E= 5.259182D-01 + MO Center= 1.2D-12, -4.1D-13, 3.7D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.981615 1 N px 4 -0.891861 1 N px + 8 -0.343542 1 N py 5 0.312131 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.259182D-01 + MO Center= -2.8D-13, -9.0D-13, -1.0D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.771523 1 N pz 6 -0.700979 1 N pz + 8 0.666910 1 N py 5 -0.605931 1 N py + 7 0.206704 1 N px 4 -0.187804 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.197254D-01 + MO Center= -9.7D-13, 1.2D-12, 1.3D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.960121 1 N s 2 -1.311583 1 N s + 10 -0.324159 1 N dxx 13 -0.324159 1 N dyy + 15 -0.324159 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.467473D+00 + MO Center= 4.2D-14, -1.6D-13, -1.1D-13, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.369207 1 N dyz 10 -0.551772 1 N dxx + 12 -0.332670 1 N dxz 11 -0.318150 1 N dxy + 15 0.278421 1 N dzz 13 0.273351 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.467473D+00 + MO Center= -8.4D-14, -3.6D-14, -8.8D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.222499 1 N dxz 11 0.945820 1 N dxy + 14 0.447898 1 N dyz 15 0.344233 1 N dzz + 13 -0.289183 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.467473D+00 + MO Center= 4.4D-14, 1.0D-14, 1.0D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.397410 1 N dxy 12 -0.825722 1 N dxz + 15 -0.299111 1 N dzz 13 0.289091 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.467473D+00 + MO Center= 8.8D-15, 4.9D-14, -3.0D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.807745 1 N dzz 12 0.797592 1 N dxz + 13 0.658588 1 N dyy 14 0.337133 1 N dyz + 11 -0.182512 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.467473D+00 + MO Center= 1.8D-15, -1.5D-14, 7.1D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.889861 1 N dyz 10 0.818639 1 N dxx + 13 -0.569509 1 N dyy 12 -0.277232 1 N dxz + 15 -0.249130 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.734325D+00 + MO Center= 3.1D-14, -6.8D-14, -8.2D-14, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.651564 1 N s 10 -1.264525 1 N dxx + 13 -1.264525 1 N dyy 15 -1.264525 1 N dzz + 2 1.225218 1 N s 1 -0.438884 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 7 9 14 + overlap 1.000 0.995 0.974 0.931 0.917 0.936 0.957 0.967 0.996 0.929 + + + alpha 11 12 13 14 15 + beta 12 13 11 10 15 + overlap 0.797 0.793 0.941 0.948 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7590 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.59E-4 2.62E-4 2.65E-4 4.41E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 6 6 6 6.90E-2 7.07E-2 7.20E-2 7.50E-2 7.50E-2 7.50E-2 1.25E-2 0.0 0.0 0.0 +dft:xcrho 36 51 66 7.00E-3 1.20E-2 1.50E-2 1.10E-2 1.18E-2 1.22E-2 1.85E-4 0.0 0.0 0.0 +dft:tabcd 36 51 66 1.40E-2 1.45E-2 1.50E-2 1.41E-2 1.50E-2 1.54E-2 2.34E-4 0.0 0.0 0.0 +dft:ebf 36 51 66 5.00E-3 6.50E-3 9.00E-3 7.07E-3 7.35E-3 7.58E-3 1.15E-4 0.0 0.0 0.0 +dft:excf 36 51 66 1.70E-2 1.80E-2 1.90E-2 1.83E-2 1.85E-2 1.87E-2 2.83E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 2.50E-4 1.00E-3 6.40E-4 6.41E-4 6.44E-4 4.96E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.41E-5 4.53E-5 4.79E-5 7.99E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.09E-3 1.09E-3 1.09E-3 9.10E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 3.00E-3 4.00E-3 3.81E-3 3.81E-3 3.81E-3 6.35E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 6.90E-2 7.07E-2 7.20E-2 7.57E-2 7.57E-2 7.57E-2 1.26E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 3.00E-3 4.00E-3 2.27E-3 2.34E-3 2.37E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 5.00E-3 4.98E-3 5.00E-3 5.01E-3 5.01E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.40E-2 1.00E-1 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.10 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F T T F 0.000000 1.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F T 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 T T F F F 1.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH Method XC Functional + HCTH Exchange Functional 1.000 + HCTH Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 11.3 + Time prior to 1st pass: 11.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5261488893 -5.45D+01 3.67D-02 1.31D-01 11.4 + 3.11D-03 5.49D-03 + d= 0,ls=0.0,diis 2 -54.5596049156 -3.35D-02 1.29D-02 4.35D-02 11.4 + 7.95D-03 2.65D-02 + d= 0,ls=0.0,diis 3 -54.5785454138 -1.89D-02 6.62D-04 6.17D-05 11.4 + 4.43D-04 3.82D-05 + d= 0,ls=0.0,diis 4 -54.5785840676 -3.87D-05 2.27D-05 2.93D-07 11.4 + 5.49D-05 1.21D-06 + d= 0,ls=0.0,diis 5 -54.5785843626 -2.95D-07 1.31D-06 3.63D-10 11.4 + 4.19D-07 1.31D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.578584362568 + One electron energy = -73.992609270860 + Coulomb energy = 26.185760218643 + Exchange-Corr. energy = -6.771735310350 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999459895 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.409602D+01 + MO Center= -6.5D-18, -7.9D-18, 6.2D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999272 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.369530D-01 + MO Center= -8.8D-16, -8.9D-16, -9.4D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.610708 1 N s 3 0.463786 1 N s + 1 -0.253505 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.058486D-01 + MO Center= 5.2D-16, -7.2D-17, -3.5D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.765021 1 N px 7 0.318657 1 N px + 6 -0.196527 1 N pz + + Vector 4 Occ=1.000000D+00 E=-3.058486D-01 + MO Center= 1.6D-16, 4.9D-16, 1.1D-15, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.674526 1 N pz 5 0.397050 1 N py + 9 0.280962 1 N pz 8 0.165384 1 N py + + Vector 5 Occ=1.000000D+00 E=-3.058486D-01 + MO Center= -2.3D-16, 1.5D-16, -2.1D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.682812 1 N py 6 -0.369484 1 N pz + 8 0.284414 1 N py 4 -0.165459 1 N px + 9 -0.153902 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.021058D-01 + MO Center= -1.0D-15, -4.0D-17, 1.3D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.098844 1 N px 4 -0.831249 1 N px + + Vector 7 Occ=0.000000D+00 E= 4.021058D-01 + MO Center= -4.5D-16, -3.7D-15, -5.0D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.882487 1 N pz 6 -0.667580 1 N pz + 8 0.657242 1 N py 5 -0.497188 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.021058D-01 + MO Center= 2.2D-16, -3.3D-15, 2.5D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.886327 1 N py 5 -0.670485 1 N py + 9 -0.654740 1 N pz 6 0.495295 1 N pz + + Vector 9 Occ=0.000000D+00 E= 4.927590D-01 + MO Center= 1.6D-15, 7.1D-15, 2.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.969709 1 N s 2 -1.291042 1 N s + 10 -0.296294 1 N dxx 13 -0.296294 1 N dyy + 15 -0.296294 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.356065D+00 + MO Center= -1.1D-16, 1.5D-16, 3.4D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.847356 1 N dyy 14 0.781773 1 N dyz + 10 -0.438392 1 N dxx 12 -0.424883 1 N dxz + 15 -0.408964 1 N dzz 11 -0.231089 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.356065D+00 + MO Center= 3.6D-16, -1.1D-17, 1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.623454 1 N dxz 10 -0.288201 1 N dxx + 13 0.267505 1 N dyy 11 -0.223701 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.356065D+00 + MO Center= 1.7D-17, -1.0D-16, 7.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.453324 1 N dyz 10 0.438929 1 N dxx + 12 0.375531 1 N dxz 13 -0.349075 1 N dyy + 11 0.318835 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.356065D+00 + MO Center= -2.0D-16, 1.6D-16, 3.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.668093 1 N dxy 13 0.232380 1 N dyy + 14 -0.210086 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.356065D+00 + MO Center= -2.4D-17, 2.1D-18, -7.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.902696 1 N dzz 10 -0.716753 1 N dxx + 14 0.477791 1 N dyz 13 -0.185943 1 N dyy + 12 -0.181687 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.670726D+00 + MO Center= -3.7D-18, 1.4D-17, -6.0D-17, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.679163 1 N s 10 -1.271420 1 N dxx + 13 -1.271420 1 N dyy 15 -1.271420 1 N dzz + 2 1.183091 1 N s 1 -0.434029 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.405864D+01 + MO Center= 3.1D-18, -3.3D-18, 1.3D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001302 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.498369D-01 + MO Center= -1.1D-16, -1.3D-16, -2.4D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.595287 1 N s 2 0.507292 1 N s + 1 -0.243864 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.404725D-01 + MO Center= -3.4D-17, -6.8D-17, -2.5D-17, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.640942 1 N px 7 0.484309 1 N px + + Vector 4 Occ=0.000000D+00 E=-1.404725D-01 + MO Center= 3.5D-17, 3.3D-17, 2.1D-17, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.545880 1 N pz 9 0.412478 1 N pz + 5 0.352715 1 N py 8 0.266519 1 N py + + Vector 5 Occ=0.000000D+00 E=-1.404725D-01 + MO Center= -6.8D-17, -1.4D-16, 2.5D-17, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.535436 1 N py 8 0.404587 1 N py + 6 -0.364090 1 N pz 9 -0.275114 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.784859D-01 + MO Center= -1.9D-15, -9.0D-17, 2.2D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.032263 1 N px 4 0.939862 1 N px + + Vector 7 Occ=0.000000D+00 E= 4.784859D-01 + MO Center= -6.0D-18, -2.2D-15, -9.6D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.954436 1 N py 5 0.869001 1 N py + 9 -0.412226 1 N pz 6 0.375327 1 N pz + + Vector 8 Occ=0.000000D+00 E= 4.784859D-01 + MO Center= -5.1D-16, 1.7D-15, -3.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.947538 1 N pz 6 0.862721 1 N pz + 8 0.409567 1 N py 5 -0.372905 1 N py + + Vector 9 Occ=0.000000D+00 E= 5.410021D-01 + MO Center= 2.7D-15, 7.5D-16, 4.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.991104 1 N s 2 -1.287718 1 N s + 10 -0.342482 1 N dxx 13 -0.342482 1 N dyy + 15 -0.342482 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.518088D+00 + MO Center= -2.2D-16, 1.1D-16, 3.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.906025 1 N dxx 13 -0.809925 1 N dyy + 14 -0.161439 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.518088D+00 + MO Center= 1.6D-16, 8.5D-17, -3.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.340337 1 N dxy 15 -0.610511 1 N dzz + 13 0.342321 1 N dyy 12 0.275496 1 N dxz + 10 0.268190 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.518088D+00 + MO Center= -1.8D-16, 1.6D-16, -9.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.087840 1 N dxy 15 0.736872 1 N dzz + 13 -0.449930 1 N dyy 12 -0.379559 1 N dxz + 10 -0.286942 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.518088D+00 + MO Center= -3.5D-16, -1.5D-17, 3.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.667164 1 N dxz 15 0.270066 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.518088D+00 + MO Center= 1.8D-18, -3.1D-16, -5.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.718288 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.841805D+00 + MO Center= -3.5D-18, 2.5D-17, 3.2D-17, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.611065 1 N s 10 -1.259756 1 N dxx + 13 -1.259756 1 N dyy 15 -1.259756 1 N dzz + 2 1.234468 1 N s 1 -0.434801 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.997 0.945 0.941 0.982 0.987 0.854 0.853 0.997 0.739 + + + alpha 11 12 13 14 15 + beta 13 14 11 12 15 + overlap 0.901 0.862 0.818 0.720 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7554 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.15E-4 2.18E-4 2.20E-4 4.40E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 5 5 5 9.60E-2 9.72E-2 9.90E-2 0.10 0.10 0.10 1.99E-2 0.0 0.0 0.0 +dft:xcrho 30 42 65 9.00E-3 1.05E-2 1.20E-2 9.42E-3 9.82E-3 1.02E-2 1.57E-4 0.0 0.0 0.0 +dft:tabcd 30 42 65 8.00E-3 1.20E-2 1.50E-2 1.22E-2 1.25E-2 1.30E-2 2.00E-4 0.0 0.0 0.0 +dft:ebf 30 42 65 5.00E-3 6.75E-3 8.00E-3 5.88E-3 6.14E-3 6.57E-3 1.01E-4 0.0 0.0 0.0 +dft:excf 30 42 65 4.60E-2 4.82E-2 5.20E-2 4.68E-2 4.93E-2 5.27E-2 8.11E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.20E-4 5.21E-4 5.23E-4 4.75E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.53E-5 3.71E-5 4.05E-5 8.11E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 9.05E-4 9.06E-4 9.06E-4 9.06E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.19E-3 3.20E-3 3.20E-3 6.39E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 9.60E-2 9.72E-2 9.90E-2 1.00E-1 1.00E-1 1.00E-1 2.00E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.75E-3 2.00E-3 1.89E-3 1.95E-3 1.97E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 3.00E-3 5.00E-3 4.84E-3 4.86E-3 4.86E-3 4.86E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F T 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F T T F 0.000000 1.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 T T F F F 1.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.000 + HCTH120 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 11.5 + Time prior to 1st pass: 11.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5285125640 -5.45D+01 3.70D-02 1.34D-01 11.5 + 5.57D-03 1.06D-02 + d= 0,ls=0.0,diis 2 -54.5641099235 -3.56D-02 1.32D-02 4.42D-02 11.5 + 8.30D-03 2.70D-02 + d= 0,ls=0.0,diis 3 -54.5830505509 -1.89D-02 9.40D-04 1.77D-04 11.5 + 3.49D-04 2.18D-05 + d= 0,ls=0.0,diis 4 -54.5831207716 -7.02D-05 5.08D-05 7.66D-07 11.6 + 4.55D-05 7.13D-07 + d= 0,ls=0.0,diis 5 -54.5831211635 -3.92D-07 6.06D-07 1.72D-10 11.6 + 1.46D-06 2.03D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.583121163517 + One electron energy = -73.990413350521 + Coulomb energy = 26.183625456686 + Exchange-Corr. energy = -6.776333269682 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999463622 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.409266D+01 + MO Center= 1.2D-18, -9.1D-18, -1.6D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999205 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.411703D-01 + MO Center= -1.0D-15, -9.4D-16, -8.6D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.612177 1 N s 3 0.461568 1 N s + 1 -0.253657 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.099429D-01 + MO Center= 1.0D-15, -2.0D-16, -1.2D-16, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.794524 1 N px 7 0.329619 1 N px + + Vector 4 Occ=1.000000D+00 E=-3.099429D-01 + MO Center= -2.1D-16, 1.1D-15, 6.5D-16, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.684678 1 N py 6 0.403103 1 N pz + 8 0.284048 1 N py 9 0.167233 1 N pz + + Vector 5 Occ=1.000000D+00 E=-3.099429D-01 + MO Center= -1.3D-16, -3.3D-16, 7.5D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.684694 1 N pz 5 -0.403144 1 N py + 9 0.284055 1 N pz 8 -0.167250 1 N py + + Vector 6 Occ=0.000000D+00 E= 3.973440D-01 + MO Center= 1.5D-16, -1.2D-17, -1.2D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.901729 1 N px 4 -0.681357 1 N px + 9 -0.636473 1 N pz 6 0.480927 1 N pz + + Vector 7 Occ=0.000000D+00 E= 3.973440D-01 + MO Center= -2.2D-15, -6.8D-15, -3.1D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.964430 1 N py 5 -0.728735 1 N py + 9 0.439470 1 N pz 6 -0.332068 1 N pz + 7 0.308153 1 N px 4 -0.232844 1 N px + + Vector 8 Occ=0.000000D+00 E= 3.973440D-01 + MO Center= -1.8D-15, 1.8D-15, -2.6D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.787391 1 N pz 6 -0.594962 1 N pz + 7 0.556905 1 N px 8 -0.536739 1 N py + 4 -0.420804 1 N px 5 0.405566 1 N py + + Vector 9 Occ=0.000000D+00 E= 4.913874D-01 + MO Center= 3.7D-15, 5.0D-15, 5.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.969265 1 N s 2 -1.291030 1 N s + 10 -0.295554 1 N dxx 13 -0.295554 1 N dyy + 15 -0.295554 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.351953D+00 + MO Center= 6.1D-17, -5.4D-17, 2.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.422992 1 N dyz 12 -0.787647 1 N dxz + 11 0.343514 1 N dxy 15 -0.280366 1 N dzz + 10 0.155084 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.351953D+00 + MO Center= 4.3D-16, -3.6D-17, -8.5D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.858161 1 N dzz 10 0.812039 1 N dxx + 14 -0.403207 1 N dyz 12 0.199861 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.351953D+00 + MO Center= 1.4D-16, -1.5D-16, 7.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.855309 1 N dxy 13 0.797538 1 N dyy + 14 -0.520452 1 N dyz 10 -0.468804 1 N dxx + 15 -0.328734 1 N dzz 12 -0.264115 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.351953D+00 + MO Center= 9.3D-17, 5.4D-17, -3.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.113009 1 N dxz 11 -0.714638 1 N dxy + 14 0.661383 1 N dyz 13 0.520244 1 N dyy + 10 -0.276804 1 N dxx 15 -0.243440 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.351953D+00 + MO Center= 1.4D-16, 2.2D-16, 1.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.279924 1 N dxy 12 1.015441 1 N dxz + 14 0.322831 1 N dyz 13 -0.274693 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.666037D+00 + MO Center= -2.1D-17, -3.5D-17, -1.3D-18, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.680294 1 N s 10 -1.271591 1 N dxx + 13 -1.271591 1 N dyy 15 -1.271591 1 N dzz + 2 1.182343 1 N s 1 -0.434092 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.406174D+01 + MO Center= 3.7D-18, -1.2D-17, -1.9D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000817 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.511302D-01 + MO Center= -1.7D-16, -2.2D-16, -2.0D-16, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.619313 1 N s 2 0.502926 1 N s + 1 -0.246151 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.482452D-01 + MO Center= 6.9D-17, -6.9D-17, -1.2D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.626595 1 N px 7 0.477818 1 N px + 5 -0.185444 1 N py + + Vector 4 Occ=0.000000D+00 E=-1.482452D-01 + MO Center= 1.9D-17, -1.3D-16, 5.2D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.512759 1 N pz 5 -0.394240 1 N py + 9 0.391011 1 N pz 8 -0.300633 1 N py + + Vector 5 Occ=0.000000D+00 E=-1.482452D-01 + MO Center= 5.9D-17, 1.7D-16, 1.4D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.487661 1 N py 6 0.405078 1 N pz + 8 0.371872 1 N py 9 0.308897 1 N pz + 4 0.160395 1 N px + + Vector 6 Occ=0.000000D+00 E= 4.604040D-01 + MO Center= -7.9D-16, -5.2D-16, 1.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.845372 1 N pz 6 0.772033 1 N pz + 7 0.507601 1 N px 4 -0.463565 1 N px + 8 0.325421 1 N py 5 -0.297190 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.604040D-01 + MO Center= -7.3D-15, 2.8D-16, -4.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.895650 1 N px 4 0.817950 1 N px + 9 -0.524188 1 N pz 6 0.478713 1 N pz + + Vector 8 Occ=0.000000D+00 E= 4.604040D-01 + MO Center= 8.8D-16, -6.4D-15, -1.9D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.985426 1 N py 5 0.899937 1 N py + 9 -0.297967 1 N pz 6 0.272117 1 N pz + + Vector 9 Occ=0.000000D+00 E= 5.205772D-01 + MO Center= 7.3D-15, 6.7D-15, 4.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.984298 1 N s 2 -1.293251 1 N s + 10 -0.340916 1 N dxx 13 -0.340916 1 N dyy + 15 -0.340916 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.524788D+00 + MO Center= -2.5D-18, -5.9D-17, 3.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.944820 1 N dyy 10 -0.608233 1 N dxx + 14 -0.465711 1 N dyz 15 -0.336587 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.524788D+00 + MO Center= 8.3D-17, -2.2D-16, 7.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.194098 1 N dxy 14 -0.933315 1 N dyz + 15 0.454161 1 N dzz 12 -0.277874 1 N dxz + 10 -0.269066 1 N dxx 13 -0.185095 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.524788D+00 + MO Center= -1.9D-18, -1.6D-17, -1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.220344 1 N dyz 11 1.066324 1 N dxy + 12 0.403219 1 N dxz 13 0.248659 1 N dyy + 10 -0.204381 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.524788D+00 + MO Center= 5.1D-17, 8.0D-17, 3.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.004263 1 N dxz 14 -0.636901 1 N dyz + 15 -0.616567 1 N dzz 10 0.543895 1 N dxx + 11 0.472541 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.524788D+00 + MO Center= 1.3D-16, -2.0D-17, 2.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.317068 1 N dxz 15 0.546197 1 N dzz + 10 -0.469109 1 N dxx 11 -0.446663 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 2.819676D+00 + MO Center= 8.6D-18, -3.3D-17, -3.1D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.610409 1 N s 10 -1.260109 1 N dxx + 13 -1.260109 1 N dyy 15 -1.260109 1 N dzz + 2 1.230466 1 N s 1 -0.434300 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 8 7 9 14 + overlap 1.000 0.997 0.944 0.943 0.970 0.859 0.896 0.802 0.996 0.616 + + + alpha 11 12 13 14 15 + beta 13 10 11 12 15 + overlap 0.796 0.824 0.682 0.654 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7567 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.18E-4 2.20E-4 2.21E-4 4.43E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.93E-2 1.93E-2 1.93E-2 1.93E-2 0.0 0.0 0.0 +dft: xc 5 5 5 9.20E-2 9.52E-2 9.70E-2 9.81E-2 9.81E-2 9.81E-2 1.96E-2 0.0 0.0 0.0 +dft:xcrho 30 42 55 8.00E-3 9.00E-3 1.00E-2 9.56E-3 9.82E-3 1.03E-2 1.87E-4 0.0 0.0 0.0 +dft:tabcd 30 42 55 1.00E-2 1.17E-2 1.40E-2 1.22E-2 1.25E-2 1.28E-2 2.33E-4 0.0 0.0 0.0 +dft:ebf 30 42 55 5.00E-3 5.75E-3 7.00E-3 6.04E-3 6.15E-3 6.26E-3 1.14E-4 0.0 0.0 0.0 +dft:excf 30 42 55 4.70E-2 4.92E-2 5.10E-2 4.76E-2 4.93E-2 5.13E-2 9.33E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.21E-4 5.22E-4 5.23E-4 4.76E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.86E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 9.11E-4 9.12E-4 9.12E-4 9.12E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 3.20E-3 3.20E-3 3.20E-3 6.41E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 9.20E-2 9.52E-2 9.70E-2 9.87E-2 9.87E-2 9.87E-2 1.97E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 1.88E-3 1.94E-3 1.97E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 5.00E-3 4.95E-3 4.97E-3 4.97E-3 4.97E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.13 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F T 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F T T F 0.000000 1.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 T T F F F 1.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.000 + HCTH147 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 11.6 + Time prior to 1st pass: 11.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5235897133 -5.45D+01 3.68D-02 1.33D-01 11.6 + 4.75D-03 9.16D-03 + d= 0,ls=0.0,diis 2 -54.5584806209 -3.49D-02 1.31D-02 4.35D-02 11.6 + 8.18D-03 2.68D-02 + d= 0,ls=0.0,diis 3 -54.5772771311 -1.88D-02 8.65D-04 1.37D-04 11.7 + 2.61D-04 1.36D-05 + d= 0,ls=0.0,diis 4 -54.5773322894 -5.52D-05 4.89D-05 7.37D-07 11.7 + 4.91D-05 8.96D-07 + d= 0,ls=0.0,diis 5 -54.5773326970 -4.08D-07 8.62D-07 2.75D-10 11.7 + 9.82D-07 9.52D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.577332697042 + One electron energy = -73.988885945492 + Coulomb energy = 26.181429491514 + Exchange-Corr. energy = -6.769876243064 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999462130 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.408917D+01 + MO Center= 3.9D-19, -3.3D-18, -7.7D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999179 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.411153D-01 + MO Center= -9.7D-16, -9.9D-16, -6.7D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.611490 1 N s 3 0.462122 1 N s + 1 -0.253610 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.098246D-01 + MO Center= 1.1D-15, 3.8D-16, 5.3D-16, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.644466 1 N px 6 0.346249 1 N pz + 5 0.309227 1 N py 7 0.267802 1 N px + + Vector 4 Occ=1.000000D+00 E=-3.098246D-01 + MO Center= -2.2D-16, 3.6D-16, -3.0D-16, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.704325 1 N py 6 -0.330131 1 N pz + 8 0.292676 1 N py 4 -0.160581 1 N px + + Vector 5 Occ=1.000000D+00 E=-3.098246D-01 + MO Center= -2.8D-16, -6.4D-17, 1.5D-16, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.634012 1 N pz 4 -0.435573 1 N px + 9 0.263458 1 N pz 5 0.197867 1 N py + 7 -0.180998 1 N px + + Vector 6 Occ=0.000000D+00 E= 3.982540D-01 + MO Center= 1.8D-15, -7.1D-17, -2.0D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.817927 1 N pz 7 -0.740567 1 N px + 6 -0.618322 1 N pz 4 0.559841 1 N px + + Vector 7 Occ=0.000000D+00 E= 3.982540D-01 + MO Center= -6.5D-16, 3.2D-16, -5.9D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.765814 1 N px 9 0.703506 1 N pz + 4 -0.578927 1 N px 6 -0.531824 1 N pz + 8 -0.369534 1 N py 5 0.279354 1 N py + + Vector 8 Occ=0.000000D+00 E= 3.982540D-01 + MO Center= -8.8D-16, -3.2D-15, -7.2D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.039658 1 N py 5 -0.785943 1 N py + 7 0.288159 1 N px 9 0.232425 1 N pz + 4 -0.217837 1 N px 6 -0.175705 1 N pz + + Vector 9 Occ=0.000000D+00 E= 4.904310D-01 + MO Center= -4.1D-16, 2.9D-15, 3.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.969538 1 N s 2 -1.290953 1 N s + 10 -0.295903 1 N dxx 13 -0.295903 1 N dyy + 15 -0.295903 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.351709D+00 + MO Center= 5.1D-17, 2.5D-16, 8.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.869472 1 N dyy 15 -0.782631 1 N dzz + 14 -0.391872 1 N dyz 12 -0.267901 1 N dxz + 11 0.150318 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.351709D+00 + MO Center= 2.4D-16, -3.9D-16, 2.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.983559 1 N dyz 12 -0.876168 1 N dxz + 11 0.844652 1 N dxy 10 0.426165 1 N dxx + 15 -0.253868 1 N dzz 13 -0.172297 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.351709D+00 + MO Center= 2.8D-16, -1.9D-17, 6.5D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.886817 1 N dxx 11 -0.557190 1 N dxy + 15 -0.542745 1 N dzz 12 0.460482 1 N dxz + 13 -0.344072 1 N dyy 14 -0.280518 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.351709D+00 + MO Center= -3.1D-17, 2.0D-16, 1.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.298234 1 N dxy 12 1.127129 1 N dxz + 14 -0.184903 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.351709D+00 + MO Center= 5.8D-17, 1.2D-16, -5.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.328972 1 N dyz 12 0.823466 1 N dxz + 11 -0.517779 1 N dxy 13 0.309487 1 N dyy + 15 -0.163335 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.666770D+00 + MO Center= -2.6D-17, 2.9D-18, 2.2D-17, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.679822 1 N s 10 -1.271509 1 N dxx + 13 -1.271509 1 N dyy 15 -1.271509 1 N dzz + 2 1.182782 1 N s 1 -0.434180 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.405656D+01 + MO Center= 7.6D-18, 3.2D-19, 2.3D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000876 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.519762D-01 + MO Center= -1.8D-16, -2.1D-16, -2.4D-16, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.611916 1 N s 2 0.503775 1 N s + 1 -0.245456 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.477448D-01 + MO Center= 8.5D-17, -7.4D-17, -2.4D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.639516 1 N px 7 0.487104 1 N px + + Vector 4 Occ=0.000000D+00 E=-1.477448D-01 + MO Center= -6.7D-17, -1.0D-17, 9.6D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.497513 1 N pz 5 0.418685 1 N py + 9 0.378944 1 N pz 8 0.318902 1 N py + + Vector 5 Occ=0.000000D+00 E=-1.477448D-01 + MO Center= 2.5D-18, 5.9D-17, -2.1D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.483901 1 N py 6 -0.424313 1 N pz + 8 0.368576 1 N py 9 -0.323189 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.629931D-01 + MO Center= -2.3D-15, 1.2D-15, -2.8D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.770828 1 N pz 6 0.703685 1 N pz + 7 -0.618561 1 N px 4 0.564681 1 N px + 8 0.318998 1 N py 5 -0.291211 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.629931D-01 + MO Center= -3.7D-15, -6.3D-15, 3.5D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.895017 1 N py 5 0.817057 1 N py + 7 -0.524364 1 N px 4 0.478690 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.629931D-01 + MO Center= 9.6D-16, -6.3D-16, -1.0D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.694145 1 N pz 7 -0.648827 1 N px + 6 -0.633682 1 N pz 4 0.592311 1 N px + 8 0.419211 1 N py 5 -0.382696 1 N py + + Vector 9 Occ=0.000000D+00 E= 5.266234D-01 + MO Center= 5.1D-15, 5.9D-15, 3.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.986308 1 N s 2 -1.291639 1 N s + 10 -0.341405 1 N dxx 13 -0.341405 1 N dyy + 15 -0.341405 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.519985D+00 + MO Center= 6.8D-19, 2.5D-17, 1.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.917883 1 N dzz 10 -0.802407 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.519985D+00 + MO Center= -2.2D-16, -1.7D-16, 1.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.958611 1 N dyy 10 -0.572779 1 N dxx + 15 -0.385832 1 N dzz 11 0.368020 1 N dxy + 14 -0.268695 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.519985D+00 + MO Center= 1.1D-16, -2.9D-17, 6.2D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.282476 1 N dxy 12 -1.119426 1 N dxz + 13 -0.164041 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.519985D+00 + MO Center= 3.8D-17, -4.8D-18, 1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.591925 1 N dyz 11 0.542597 1 N dxy + 12 0.392598 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.519985D+00 + MO Center= 2.7D-17, -1.7D-17, -1.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.261787 1 N dxz 11 0.961837 1 N dxy + 14 -0.611923 1 N dyz 13 -0.187925 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.818415D+00 + MO Center= -8.2D-18, -3.0D-17, -2.7D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.610760 1 N s 10 -1.260009 1 N dxx + 13 -1.260009 1 N dyy 15 -1.260009 1 N dzz + 2 1.231811 1 N s 1 -0.434648 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 8 6 7 9 11 + overlap 1.000 0.997 0.849 0.950 0.817 0.911 0.977 0.922 0.996 0.841 + + + alpha 11 12 13 14 15 + beta 12 10 14 13 15 + overlap 0.683 0.782 0.932 0.742 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7563 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.17E-4 2.19E-4 2.21E-4 4.42E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 9.40E-2 9.45E-2 9.50E-2 9.87E-2 9.88E-2 9.88E-2 1.98E-2 0.0 0.0 0.0 +dft:xcrho 30 42 55 8.00E-3 9.50E-3 1.10E-2 9.73E-3 9.82E-3 1.01E-2 1.83E-4 0.0 0.0 0.0 +dft:tabcd 30 42 55 1.00E-2 1.20E-2 1.50E-2 1.21E-2 1.23E-2 1.28E-2 2.33E-4 0.0 0.0 0.0 +dft:ebf 30 42 55 6.00E-3 7.50E-3 8.00E-3 5.89E-3 6.14E-3 6.48E-3 1.18E-4 0.0 0.0 0.0 +dft:excf 30 42 55 4.50E-2 4.87E-2 5.30E-2 4.76E-2 4.93E-2 5.20E-2 9.46E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.23E-4 5.24E-4 5.25E-4 4.77E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 2.50E-4 1.00E-3 3.86E-5 4.14E-5 4.58E-5 9.16E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.50E-3 2.00E-3 9.12E-4 9.14E-4 9.15E-4 9.15E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 4.00E-3 5.00E-3 3.20E-3 3.20E-3 3.21E-3 6.41E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 9.50E-2 9.55E-2 9.60E-2 9.93E-2 9.93E-2 9.93E-2 1.99E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 2.25E-3 3.00E-3 1.89E-3 1.96E-3 1.98E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.50E-3 5.00E-3 4.94E-3 4.96E-3 4.97E-3 4.97E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F T 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F T T F 0.000000 1.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 T T F F F 1.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.000 + HCTH407 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 11.7 + Time prior to 1st pass: 11.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5298595062 -5.45D+01 3.72D-02 1.38D-01 11.8 + 6.40D-03 9.40D-03 + d= 0,ls=0.0,diis 2 -54.5664251363 -3.66D-02 1.31D-02 4.38D-02 11.8 + 7.96D-03 2.71D-02 + d= 0,ls=0.0,diis 3 -54.5848692189 -1.84D-02 9.91D-04 1.33D-04 11.8 + 2.15D-03 4.94D-04 + d= 0,ls=0.0,diis 4 -54.5849970201 -1.28D-04 2.26D-04 1.89D-05 11.8 + 4.69D-04 2.82D-05 + d= 0,ls=0.0,diis 5 -54.5850113106 -1.43D-05 6.68D-06 1.13D-08 11.8 + 2.84D-05 1.64D-07 + d= 0,ls=0.0,diis 6 -54.5850113400 -2.94D-08 4.38D-07 5.33D-11 11.9 + 1.25D-07 4.91D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.585011340007 + One electron energy = -74.004070022750 + Coulomb energy = 26.200280090671 + Exchange-Corr. energy = -6.781221407927 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999469952 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.408913D+01 + MO Center= -8.9D-19, -4.5D-18, -2.4D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998972 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.430856D-01 + MO Center= 3.1D-16, 1.8D-16, 4.2D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.610708 1 N s 3 0.464124 1 N s + 1 -0.253896 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.134344D-01 + MO Center= -2.1D-16, 3.8D-17, 8.1D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.760658 1 N px 7 0.313114 1 N px + 6 -0.211159 1 N pz + + Vector 4 Occ=1.000000D+00 E=-3.134344D-01 + MO Center= -2.0D-17, 2.3D-16, 3.5D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.629356 1 N py 6 -0.441186 1 N pz + 8 0.259066 1 N py 4 -0.207251 1 N px + 9 -0.181608 1 N pz + + Vector 5 Occ=1.000000D+00 E=-3.134344D-01 + MO Center= -4.4D-17, -3.1D-16, -3.6D-16, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.628055 1 N pz 5 0.476550 1 N py + 9 0.258530 1 N pz 8 0.196165 1 N py + + Vector 6 Occ=0.000000D+00 E= 3.972945D-01 + MO Center= 3.7D-15, 2.2D-16, -2.8D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.098934 1 N px 4 -0.828527 1 N px + + Vector 7 Occ=0.000000D+00 E= 3.972945D-01 + MO Center= 2.1D-16, 2.4D-15, 4.4D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.972075 1 N pz 6 -0.732883 1 N pz + 8 0.522813 1 N py 5 -0.394168 1 N py + + Vector 8 Occ=0.000000D+00 E= 3.972945D-01 + MO Center= -1.8D-17, 2.4D-16, -5.0D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.969883 1 N py 5 -0.731230 1 N py + 9 -0.517903 1 N pz 6 0.390466 1 N pz + + Vector 9 Occ=0.000000D+00 E= 4.850794D-01 + MO Center= -3.8D-15, -2.7D-15, -4.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.969712 1 N s 2 -1.291063 1 N s + 10 -0.296328 1 N dxx 13 -0.296328 1 N dyy + 15 -0.296328 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.350681D+00 + MO Center= -8.2D-17, -1.5D-16, -6.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.955040 1 N dzz 13 -0.643452 1 N dyy + 14 0.369392 1 N dyz 10 -0.311588 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.350681D+00 + MO Center= -3.4D-17, -1.3D-16, -6.7D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.583741 1 N dyz 11 0.613619 1 N dxy + 15 -0.158152 1 N dzz 13 0.154226 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.350681D+00 + MO Center= -1.2D-16, 3.6D-17, -6.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.917355 1 N dxx 13 -0.679685 1 N dyy + 11 -0.461243 1 N dxy 14 0.255202 1 N dyz + 15 -0.237669 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.350681D+00 + MO Center= -3.1D-16, 7.8D-17, 4.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.219699 1 N dxy 12 1.029152 1 N dxz + 14 -0.493677 1 N dyz 13 -0.257882 1 N dyy + 10 0.178824 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.350681D+00 + MO Center= -1.5D-16, 1.5D-16, -1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.385622 1 N dxz 11 -0.952422 1 N dxy + 14 0.215570 1 N dyz 13 0.183599 1 N dyy + 10 -0.171405 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 2.669448D+00 + MO Center= -3.7D-17, 6.5D-19, 3.6D-17, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.679067 1 N s 10 -1.271414 1 N dxx + 13 -1.271414 1 N dyy 15 -1.271414 1 N dzz + 2 1.183064 1 N s 1 -0.434472 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.404547D+01 + MO Center= 2.0D-18, -5.7D-19, 2.6D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001410 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.449289D-01 + MO Center= 6.8D-16, 7.3D-16, 6.0D-16, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.610606 1 N s 2 0.502531 1 N s + 1 -0.244439 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.408301D-01 + MO Center= -3.3D-16, 1.4D-17, 2.5D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.548414 1 N px 7 0.470210 1 N px + 6 -0.277596 1 N pz 9 -0.238011 1 N pz + + Vector 4 Occ=0.000000D+00 E=-1.408301D-01 + MO Center= -1.4D-16, 3.3D-16, -2.1D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.469131 1 N pz 9 0.402233 1 N pz + 5 -0.289998 1 N py 4 0.287187 1 N px + 8 -0.248645 1 N py 7 0.246234 1 N px + + Vector 5 Occ=0.000000D+00 E=-1.408301D-01 + MO Center= -2.3D-17, -8.5D-16, -4.3D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.541958 1 N py 8 0.464675 1 N py + 6 0.299192 1 N pz 9 0.256527 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.459849D-01 + MO Center= -4.0D-15, 1.2D-15, 4.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.765290 1 N pz 6 0.726733 1 N pz + 7 0.646473 1 N px 4 -0.613902 1 N px + 8 -0.197574 1 N py 5 0.187620 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.459849D-01 + MO Center= 8.1D-15, 2.8D-15, 6.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.785044 1 N px 4 0.745492 1 N px + 9 -0.592105 1 N pz 6 0.562274 1 N pz + 8 -0.275226 1 N py 5 0.261359 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.459849D-01 + MO Center= -5.2D-16, 5.4D-15, -1.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.963248 1 N py 5 0.914718 1 N py + 9 0.326151 1 N pz 6 -0.309718 1 N pz + + Vector 9 Occ=0.000000D+00 E= 5.069096D-01 + MO Center= -3.5D-15, -9.5D-15, -9.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.020508 1 N s 2 -1.264837 1 N s + 10 -0.368471 1 N dxx 13 -0.368471 1 N dyy + 15 -0.368471 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.526413D+00 + MO Center= -3.6D-16, -8.9D-18, -3.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.919171 1 N dxx 15 -0.782689 1 N dzz + 11 0.158982 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.526413D+00 + MO Center= -1.3D-16, 1.6D-16, -1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.200124 1 N dxy 13 -0.685683 1 N dyy + 15 0.481115 1 N dzz 12 0.260194 1 N dxz + 10 0.204568 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.526413D+00 + MO Center= -5.3D-17, -1.2D-16, -6.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.178761 1 N dxy 13 0.668731 1 N dyy + 14 -0.518529 1 N dyz 15 -0.337587 1 N dzz + 10 -0.331144 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.526413D+00 + MO Center= -3.0D-17, -6.7D-17, -2.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.492564 1 N dyz 12 0.711250 1 N dxz + 13 0.252983 1 N dyy 11 0.226233 1 N dxy + 15 -0.202636 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.526413D+00 + MO Center= -4.7D-17, 2.2D-17, -2.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.557275 1 N dxz 14 -0.690751 1 N dyz + 11 -0.306215 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 2.831784D+00 + MO Center= 3.5D-17, 6.5D-18, 2.6D-17, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.568151 1 N s 2 1.259810 1 N s + 10 -1.252367 1 N dxx 13 -1.252367 1 N dyy + 15 -1.252367 1 N dzz 1 -0.435020 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 6 8 9 10 + overlap 1.000 0.997 0.962 0.890 0.897 0.728 0.718 0.968 0.995 0.656 + + + alpha 11 12 13 14 15 + beta 13 10 11 14 15 + overlap 0.913 0.712 0.733 0.771 0.998 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7562 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.61E-4 2.64E-4 2.66E-4 4.43E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.12 0.12 0.12 0.12 0.12 0.12 1.97E-2 0.0 0.0 0.0 +dft:xcrho 36 51 66 1.10E-2 1.40E-2 1.60E-2 1.16E-2 1.18E-2 1.22E-2 1.85E-4 0.0 0.0 0.0 +dft:tabcd 36 51 66 1.50E-2 1.60E-2 1.90E-2 1.45E-2 1.48E-2 1.54E-2 2.34E-4 0.0 0.0 0.0 +dft:ebf 36 51 66 2.00E-3 4.75E-3 7.00E-3 7.01E-3 7.33E-3 7.77E-3 1.18E-4 0.0 0.0 0.0 +dft:excf 36 51 66 5.60E-2 5.82E-2 6.00E-2 5.71E-2 5.93E-2 6.26E-2 9.48E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 6.19E-4 6.21E-4 6.23E-4 4.80E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.24E-5 4.53E-5 4.74E-5 7.91E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.08E-3 1.08E-3 1.08E-3 9.01E-5 0.0 0.0 0.0 +dft:diis 6 6 6 1.00E-3 1.00E-3 1.00E-3 3.79E-3 3.80E-3 3.80E-3 6.33E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.12 0.12 0.12 0.12 0.12 0.12 1.98E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 7.50E-4 1.00E-3 2.26E-3 2.32E-3 2.35E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.50E-3 5.00E-3 4.97E-3 4.99E-3 4.99E-3 4.99E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.14 0.15 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 +dft:total 1 1 1 0.15 0.15 0.15 0.16 0.16 0.16 0.16 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.06D-04s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F T 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F T T F 0.000000 1.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 T T F F F 1.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.000 + HCTH407+ Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 11.9 + Time prior to 1st pass: 11.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5313455836 -5.45D+01 3.73D-02 1.37D-01 11.9 + 8.58D-03 1.10D-02 + d= 0,ls=0.0,diis 2 -54.5705473828 -3.92D-02 1.29D-02 4.25D-02 11.9 + 7.44D-03 2.62D-02 + d= 0,ls=0.0,diis 3 -54.5879144929 -1.74D-02 1.12D-03 1.72D-04 12.0 + 2.82D-03 6.73D-04 + d= 0,ls=0.0,diis 4 -54.5880937069 -1.79D-04 2.76D-04 3.12D-05 12.0 + 6.45D-04 5.08D-05 + d= 0,ls=0.0,diis 5 -54.5881184362 -2.47D-05 5.54D-06 9.90D-09 12.0 + 3.65D-05 2.57D-07 + d= 0,ls=0.0,diis 6 -54.5881184785 -4.24D-08 6.52D-07 1.47D-10 12.0 + 3.87D-07 2.28D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.588118478521 + One electron energy = -74.007960096575 + Coulomb energy = 26.206362910593 + Exchange-Corr. energy = -6.786521292538 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999473215 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.408532D+01 + MO Center= -7.4D-19, -7.7D-19, 6.9D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999165 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.410263D-01 + MO Center= 2.6D-16, 2.8D-16, 1.6D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.613164 1 N s 3 0.458797 1 N s + 1 -0.253600 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.087765D-01 + MO Center= -2.5D-16, -1.9D-17, 4.4D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.771954 1 N px 7 0.316551 1 N px + 6 -0.196631 1 N pz + + Vector 4 Occ=1.000000D+00 E=-3.087765D-01 + MO Center= -6.1D-17, -1.6D-16, -2.2D-16, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.651649 1 N pz 5 0.430730 1 N py + 9 0.267218 1 N pz 8 0.176627 1 N py + 4 0.157031 1 N px + + Vector 5 Occ=1.000000D+00 E=-3.087765D-01 + MO Center= -2.6D-17, -1.6D-16, 1.4D-16, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.670110 1 N py 6 -0.414154 1 N pz + 8 0.274789 1 N py 9 -0.169830 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.048635D-01 + MO Center= 2.5D-15, 9.0D-16, -2.5D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.769613 1 N pz 7 0.743907 1 N px + 6 0.579611 1 N pz 4 -0.560251 1 N px + 8 0.272811 1 N py 5 -0.205459 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.048635D-01 + MO Center= -8.9D-16, 6.4D-16, -6.7D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.772807 1 N px 4 -0.582016 1 N px + 8 -0.571370 1 N py 9 0.544457 1 N pz + 5 0.430310 1 N py 6 -0.410041 1 N pz + + Vector 8 Occ=0.000000D+00 E= 4.048635D-01 + MO Center= 2.8D-16, 8.9D-16, 5.9D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.905118 1 N py 5 -0.681662 1 N py + 9 0.575665 1 N pz 6 -0.433545 1 N pz + 7 0.263627 1 N px 4 -0.198543 1 N px + + Vector 9 Occ=0.000000D+00 E= 4.935704D-01 + MO Center= -2.1D-15, -2.4D-15, 2.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.969121 1 N s 2 -1.290815 1 N s + 10 -0.295053 1 N dxx 13 -0.295053 1 N dyy + 15 -0.295053 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.353009D+00 + MO Center= 6.9D-17, 1.5D-18, 9.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.921766 1 N dyy 15 -0.666745 1 N dzz + 12 -0.502148 1 N dxz 10 -0.255022 1 N dxx + 11 -0.170081 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.353009D+00 + MO Center= -1.2D-16, -2.5D-17, -1.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.388530 1 N dxz 15 -0.560585 1 N dzz + 10 0.459930 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.353009D+00 + MO Center= -2.4D-16, -2.0D-16, 1.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.299109 1 N dxy 12 -0.622731 1 N dxz + 10 0.525274 1 N dxx 15 -0.358624 1 N dzz + 14 -0.244808 1 N dyz 13 -0.166649 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.353009D+00 + MO Center= 4.7D-17, 7.7D-18, -1.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.448614 1 N dyz 11 0.752954 1 N dxy + 10 -0.293059 1 N dxx 12 0.273646 1 N dxz + 13 0.169137 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.353009D+00 + MO Center= 8.1D-17, -2.0D-16, 1.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.917101 1 N dyz 11 0.846391 1 N dxy + 10 -0.601359 1 N dxx 12 0.597624 1 N dxz + 15 0.311814 1 N dzz 13 0.289545 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.677504D+00 + MO Center= 2.3D-17, 3.4D-17, 7.7D-17, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.681223 1 N s 10 -1.271702 1 N dxx + 13 -1.271702 1 N dyy 15 -1.271702 1 N dzz + 2 1.182066 1 N s 1 -0.434230 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.404878D+01 + MO Center= 6.5D-18, 1.5D-17, 3.7D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001639 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.455734D-01 + MO Center= 3.9D-16, 4.9D-16, 4.9D-16, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.621293 1 N s 2 0.498529 1 N s + 1 -0.244519 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.416650D-01 + MO Center= -1.9D-17, 7.0D-17, 1.1D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.583968 1 N px 7 0.519565 1 N px + + Vector 4 Occ=0.000000D+00 E=-1.416650D-01 + MO Center= 3.5D-17, 7.3D-17, -9.2D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.496387 1 N pz 9 0.441643 1 N pz + 5 -0.352912 1 N py 8 -0.313991 1 N py + + Vector 5 Occ=0.000000D+00 E=-1.416650D-01 + MO Center= -1.0D-16, -3.5D-16, -2.1D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.486692 1 N py 8 0.433017 1 N py + 6 0.327206 1 N pz 9 0.291120 1 N pz + 4 0.172998 1 N px 7 0.153919 1 N px + + Vector 6 Occ=0.000000D+00 E= 4.427054D-01 + MO Center= 1.4D-16, 9.2D-16, 6.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.005568 1 N pz 6 0.966822 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.427054D-01 + MO Center= 2.0D-15, 8.4D-16, -1.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.934553 1 N px 4 0.898543 1 N px + 8 -0.390019 1 N py 5 0.374991 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.427054D-01 + MO Center= -2.3D-15, 5.3D-15, -6.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.927095 1 N py 5 0.891373 1 N py + 7 0.396347 1 N px 4 -0.381075 1 N px + + Vector 9 Occ=0.000000D+00 E= 4.903298D-01 + MO Center= -1.9D-16, -7.1D-15, -5.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.024515 1 N s 2 -1.261617 1 N s + 10 -0.373774 1 N dxx 13 -0.373774 1 N dyy + 15 -0.373774 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.530011D+00 + MO Center= 2.5D-17, 3.8D-16, -2.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.432801 1 N dyz 11 -0.846259 1 N dxy + 12 0.475398 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.530011D+00 + MO Center= 5.7D-17, -6.5D-17, -2.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.901827 1 N dxy 13 0.769382 1 N dyy + 12 0.498635 1 N dxz 15 -0.419043 1 N dzz + 14 0.396865 1 N dyz 10 -0.350339 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.530011D+00 + MO Center= -1.2D-16, 1.8D-16, 1.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.253942 1 N dxz 11 0.649384 1 N dxy + 13 -0.524609 1 N dyy 10 0.471489 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.530011D+00 + MO Center= -3.2D-16, 1.1D-17, -1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.890878 1 N dzz 10 -0.787294 1 N dxx + 12 0.340895 1 N dxz 11 0.178464 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.530011D+00 + MO Center= -1.9D-16, -9.9D-17, 1.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.008466 1 N dxy 12 -0.914756 1 N dxz + 14 0.883647 1 N dyz 13 -0.348851 1 N dyy + 10 0.182999 1 N dxx 15 0.165852 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.841329D+00 + MO Center= -1.4D-17, -8.3D-18, -7.0D-19, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.558754 1 N s 2 1.264619 1 N s + 10 -1.250761 1 N dxx 13 -1.250761 1 N dyy + 15 -1.250761 1 N dzz 1 -0.434534 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 7 8 6 9 12 + overlap 1.000 0.996 0.959 0.905 0.902 0.749 0.787 0.620 0.994 0.672 + + + alpha 11 12 13 14 15 + beta 12 14 11 10 15 + overlap 0.672 0.618 0.584 0.606 0.998 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7573 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.62E-4 2.64E-4 2.67E-4 4.45E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.11 0.12 0.12 0.12 0.12 0.12 1.97E-2 0.0 0.0 0.0 +dft:xcrho 36 51 66 8.00E-3 1.10E-2 1.40E-2 1.16E-2 1.18E-2 1.22E-2 1.85E-4 0.0 0.0 0.0 +dft:tabcd 36 51 66 1.30E-2 1.45E-2 1.60E-2 1.45E-2 1.48E-2 1.54E-2 2.34E-4 0.0 0.0 0.0 +dft:ebf 36 51 66 6.00E-3 7.25E-3 1.10E-2 7.04E-3 7.34E-3 7.80E-3 1.18E-4 0.0 0.0 0.0 +dft:excf 36 51 66 5.90E-2 6.02E-2 6.20E-2 5.72E-2 5.93E-2 6.25E-2 9.48E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.12E-4 6.14E-4 6.15E-4 4.73E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.32E-5 4.44E-5 4.72E-5 7.87E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.07E-3 1.07E-3 1.07E-3 8.95E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.00E-3 2.00E-3 3.79E-3 3.79E-3 3.80E-3 6.33E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.11 0.12 0.12 0.12 0.12 0.12 1.98E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.00E-3 2.00E-3 2.26E-3 2.33E-3 2.36E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 3.75E-3 5.00E-3 4.95E-3 4.96E-3 4.97E-3 4.97E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.14 0.14 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 +dft:total 1 1 1 0.15 0.15 0.15 0.16 0.16 0.16 0.16 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F T 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F T T F 0.000000 1.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 T T F F F 1.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.000 + HCTHP1/4 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 12.0 + Time prior to 1st pass: 12.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5904061629 -5.46D+01 3.66D-02 1.40D-01 12.1 + 3.10D-03 1.50D-02 + d= 0,ls=0.0,diis 2 -54.6194846776 -2.91D-02 1.42D-02 4.85D-02 12.1 + 8.52D-03 2.83D-02 + d= 0,ls=0.0,diis 3 -54.6408609930 -2.14D-02 1.23D-03 3.12D-04 12.1 + 6.11D-04 2.76D-05 + d= 0,ls=0.0,diis 4 -54.6409875907 -1.27D-04 2.36D-05 1.39D-07 12.1 + 1.37D-04 2.02D-06 + d= 0,ls=0.0,diis 5 -54.6409883159 -7.25D-07 4.97D-07 9.19D-11 12.2 + 2.15D-06 4.27D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.640988315887 + One electron energy = -73.968644992688 + Coulomb energy = 26.152904799847 + Exchange-Corr. energy = -6.825248123047 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999448080 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.407706D+01 + MO Center= 4.8D-19, -2.9D-18, -9.6D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998248 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.706606D-01 + MO Center= -1.5D-15, -1.4D-15, -1.5D-15, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.605033 1 N s 3 0.471933 1 N s + 1 -0.254470 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.460832D-01 + MO Center= 9.7D-16, -3.9D-16, -3.2D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.785178 1 N px 7 0.331650 1 N px + + Vector 4 Occ=1.000000D+00 E=-3.460832D-01 + MO Center= 3.4D-17, 1.1D-16, 1.6D-15, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.774626 1 N pz 9 0.327193 1 N pz + 5 0.153535 1 N py + + Vector 5 Occ=1.000000D+00 E=-3.460832D-01 + MO Center= -9.9D-17, 9.8D-16, -4.8D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.770609 1 N py 8 0.325496 1 N py + 6 -0.157936 1 N pz + + Vector 6 Occ=0.000000D+00 E= 3.518314D-01 + MO Center= -7.5D-15, -1.3D-15, -8.7D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.079003 1 N px 4 -0.819502 1 N px + 8 0.185424 1 N py + + Vector 7 Occ=0.000000D+00 E= 3.518314D-01 + MO Center= 1.1D-16, 3.5D-16, -1.3D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.070769 1 N pz 6 -0.813248 1 N pz + 8 -0.247801 1 N py 5 0.188205 1 N py + + Vector 8 Occ=0.000000D+00 E= 3.518314D-01 + MO Center= 1.2D-15, -5.9D-15, -1.3D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.058028 1 N py 5 -0.803571 1 N py + 9 0.228217 1 N pz 7 -0.209055 1 N px + 6 -0.173331 1 N pz 4 0.158777 1 N px + + Vector 9 Occ=0.000000D+00 E= 4.456556D-01 + MO Center= 6.1D-15, 6.7D-15, 3.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.974345 1 N s 2 -1.288932 1 N s + 10 -0.301350 1 N dxx 13 -0.301350 1 N dyy + 15 -0.301350 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.320681D+00 + MO Center= 1.2D-16, -8.4D-17, 1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.988281 1 N dzz 13 -0.529689 1 N dyy + 10 -0.458592 1 N dxx 11 0.203811 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.320681D+00 + MO Center= 3.6D-16, 1.1D-16, 1.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.595807 1 N dxz 11 0.570427 1 N dxy + 14 0.243294 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.320681D+00 + MO Center= 9.5D-17, -6.0D-17, 2.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.561525 1 N dyz 11 0.478707 1 N dxy + 12 -0.376817 1 N dxz 13 0.237080 1 N dyy + 10 -0.192475 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.320681D+00 + MO Center= 2.0D-16, 1.8D-16, -5.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.549719 1 N dxy 14 -0.568791 1 N dyz + 12 -0.495329 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.320681D+00 + MO Center= 7.1D-17, 1.3D-16, -4.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.851022 1 N dxx 13 -0.813881 1 N dyy + 14 0.416472 1 N dyz 12 -0.219607 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.633298D+00 + MO Center= -2.3D-17, 1.3D-18, -2.8D-17, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.671437 1 N s 10 -1.270241 1 N dxx + 13 -1.270241 1 N dyy 15 -1.270241 1 N dzz + 2 1.188277 1 N s 1 -0.435822 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.402410D+01 + MO Center= -2.6D-18, -6.6D-18, -5.1D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999884 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.574553D-01 + MO Center= -4.1D-16, -1.8D-16, -4.6D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.586594 1 N s 2 0.517415 1 N s + 1 -0.246647 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.539490D-01 + MO Center= 1.1D-16, -2.8D-19, -1.6D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.640870 1 N px 7 0.439689 1 N px + 6 -0.203748 1 N pz + + Vector 4 Occ=0.000000D+00 E=-1.539490D-01 + MO Center= -3.7D-18, -4.8D-18, 2.8D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.597486 1 N pz 9 0.409924 1 N pz + 5 0.297837 1 N py 8 0.204340 1 N py + + Vector 5 Occ=0.000000D+00 E=-1.539490D-01 + MO Center= -6.4D-17, -8.2D-17, 6.6D-18, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.602927 1 N py 8 0.413657 1 N py + 6 -0.257356 1 N pz 4 -0.187033 1 N px + 9 -0.176567 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.650629D-01 + MO Center= -3.4D-15, -5.4D-16, -4.0D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.033204 1 N px 4 -0.911342 1 N px + 8 0.162587 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.650629D-01 + MO Center= 3.2D-16, 6.4D-16, -3.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.033388 1 N pz 6 -0.911505 1 N pz + 8 -0.178766 1 N py 5 0.157682 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.650629D-01 + MO Center= 3.9D-16, -2.1D-15, -3.5D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.024564 1 N py 5 -0.903722 1 N py + 7 -0.179830 1 N px 9 0.161410 1 N pz + 4 0.158620 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.483651D-01 + MO Center= 2.8D-15, 2.1D-15, 4.5D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.981364 1 N s 2 -1.294725 1 N s + 10 -0.332180 1 N dxx 13 -0.332180 1 N dyy + 15 -0.332180 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.512394D+00 + MO Center= -1.1D-16, 1.9D-16, 3.5D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.860806 1 N dxx 13 -0.770953 1 N dyy + 11 -0.445752 1 N dxy 12 0.289368 1 N dxz + 14 -0.175253 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.512394D+00 + MO Center= -2.1D-16, -4.2D-17, 2.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.120622 1 N dxy 14 -0.898779 1 N dyz + 15 -0.544272 1 N dzz 10 0.346208 1 N dxx + 13 0.198064 1 N dyy 12 -0.160497 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.512394D+00 + MO Center= -2.0D-16, 2.3D-16, 5.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.089682 1 N dxy 15 0.703155 1 N dzz + 13 -0.520599 1 N dyy 12 0.460486 1 N dxz + 10 -0.182555 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.512394D+00 + MO Center= 4.0D-17, -4.2D-18, 2.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.337932 1 N dyz 12 0.601731 1 N dxz + 11 0.502253 1 N dxy 15 -0.441722 1 N dzz + 10 0.271471 1 N dxx 13 0.170251 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.512394D+00 + MO Center= 2.3D-16, -1.1D-16, -6.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.521966 1 N dxz 14 -0.606983 1 N dyz + 11 -0.325343 1 N dxy 13 0.257667 1 N dyy + 10 -0.179250 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 2.820192D+00 + MO Center= -3.6D-17, -6.3D-19, -4.7D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.626204 1 N s 10 -1.262520 1 N dxx + 13 -1.262520 1 N dyy 15 -1.262520 1 N dzz + 2 1.222883 1 N s 1 -0.436141 1 N s + alpha - beta orbital overlaps ----------------------------- @@ -48723,34 +52283,6921 @@ set dft:direct F alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 12 - overlap 1.000 0.999 0.985 0.929 0.929 0.980 0.977 0.977 0.999 0.894 + overlap 1.000 0.998 0.918 0.948 0.901 0.992 0.991 0.991 0.998 0.799 alpha 11 12 13 14 15 - beta 11 10 13 14 15 - overlap 0.943 0.912 0.755 0.805 1.000 + beta 14 13 11 10 15 + overlap 0.685 0.706 0.821 0.871 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7540 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.18E-4 2.19E-4 2.20E-4 4.40E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.80E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 9.30E-2 9.42E-2 9.60E-2 0.10 0.10 0.10 1.99E-2 0.0 0.0 0.0 +dft:xcrho 35 42 55 7.00E-3 8.75E-3 1.00E-2 9.67E-3 9.83E-3 1.01E-2 1.83E-4 0.0 0.0 0.0 +dft:tabcd 35 42 55 1.10E-2 1.27E-2 1.50E-2 1.20E-2 1.24E-2 1.30E-2 2.36E-4 0.0 0.0 0.0 +dft:ebf 35 42 55 4.00E-3 5.50E-3 7.00E-3 5.98E-3 6.17E-3 6.53E-3 1.19E-4 0.0 0.0 0.0 +dft:excf 35 42 55 4.70E-2 5.02E-2 5.30E-2 4.76E-2 4.93E-2 5.21E-2 9.47E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.23E-4 5.25E-4 5.26E-4 4.79E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.81E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 9.29E-4 9.31E-4 9.32E-4 9.32E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.25E-3 3.00E-3 3.20E-3 3.20E-3 3.20E-3 6.41E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 9.40E-2 9.60E-2 9.80E-2 1.00E-1 1.00E-1 1.00E-1 2.00E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 2.00E-3 3.00E-3 1.91E-3 1.97E-3 1.99E-3 2.62E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.00E-3 5.00E-3 4.91E-3 4.93E-3 4.93E-3 4.93E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F T T F 0.000000 1.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 T T F F F 1.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PKZB metaGGA Exchange Functional 1.000 + PKZB99 metaGGA Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 12.2 + Time prior to 1st pass: 12.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.4588198910 -5.45D+01 3.22D-02 1.01D-01 12.2 + 2.99D-03 3.81D-03 + d= 0,ls=0.0,diis 2 -54.4812329467 -2.24D-02 1.19D-02 3.90D-02 12.2 + 6.50D-03 1.98D-02 + d= 0,ls=0.0,diis 3 -54.4976136886 -1.64D-02 4.54D-04 1.86D-05 12.2 + 6.07D-04 7.84D-05 + d= 0,ls=0.0,diis 4 -54.4976475595 -3.39D-05 2.02D-05 3.49D-07 12.3 + 8.44D-05 2.03D-06 + d= 0,ls=0.0,diis 5 -54.4976480880 -5.28D-07 6.00D-07 1.58D-10 12.3 + 4.06D-07 1.04D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.497648087953 + One electron energy = -73.877494812159 + Coulomb energy = 26.045965002000 + Exchange-Corr. energy = -6.666118277794 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999391262 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.410702D+01 + MO Center= 1.5D-16, 1.5D-16, 1.4D-16, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999722 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.321379D-01 + MO Center= 1.1D-13, 1.1D-13, 1.1D-13, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.599274 1 N s 3 0.477948 1 N s + 1 -0.252179 1 N s + + Vector 3 Occ=1.000000D+00 E=-2.944312D-01 + MO Center= -7.8D-14, -8.7D-14, -1.2D-13, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.536180 1 N pz 5 0.416333 1 N py + 4 0.381275 1 N px 9 0.241404 1 N pz + 8 0.187445 1 N py 7 0.171661 1 N px + + Vector 4 Occ=1.000000D+00 E=-2.944312D-01 + MO Center= 5.4D-15, 2.4D-14, 1.8D-14, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.637095 1 N px 5 -0.431782 1 N py + 7 0.286839 1 N px 8 -0.194401 1 N py + + Vector 5 Occ=1.000000D+00 E=-2.944312D-01 + MO Center= 7.5D-15, -8.8D-16, 3.5D-14, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.552119 1 N pz 5 -0.496411 1 N py + 9 0.248580 1 N pz 4 -0.234379 1 N px + 8 -0.223499 1 N py + + Vector 6 Occ=0.000000D+00 E= 4.140014D-01 + MO Center= 2.9D-13, -1.3D-14, -1.1D-13, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.030802 1 N px 4 -0.797508 1 N px + 9 -0.373681 1 N pz 6 0.289108 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.140014D-01 + MO Center= 1.5D-13, -1.5D-13, 4.5D-13, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.985700 1 N pz 6 -0.762613 1 N pz + 7 0.343370 1 N px 8 -0.338366 1 N py + 4 -0.265658 1 N px 5 0.261786 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.140014D-01 + MO Center= 1.0D-13, 6.9D-13, 2.0D-13, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.042928 1 N py 5 -0.806889 1 N py + 9 0.304561 1 N pz 6 -0.235632 1 N pz + 7 0.153436 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.029639D-01 + MO Center= -5.4D-13, -5.1D-13, -5.3D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.966566 1 N s 2 -1.295442 1 N s + 10 -0.296816 1 N dxx 13 -0.296816 1 N dyy + 15 -0.296816 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.382945D+00 + MO Center= -1.8D-14, -4.2D-15, -5.8D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.146457 1 N dxy 12 -0.780267 1 N dxz + 14 0.720516 1 N dyz 15 -0.392409 1 N dzz + 10 0.350899 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.382945D+00 + MO Center= -1.6D-15, -2.8D-15, -1.0D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.027318 1 N dxz 15 -0.762275 1 N dzz + 13 0.471321 1 N dyy 14 0.331345 1 N dyz + 10 0.290954 1 N dxx 11 -0.243119 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.382945D+00 + MO Center= -3.7D-15, -2.0D-14, -1.6D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.468476 1 N dyz 10 -0.463725 1 N dxx + 11 -0.408608 1 N dxy 15 0.319045 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.382945D+00 + MO Center= -1.3D-14, -1.2D-14, 3.3D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.793213 1 N dyy 10 0.758238 1 N dxx + 11 -0.622394 1 N dxy 14 0.445469 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.382945D+00 + MO Center= -1.3D-14, -1.0D-14, -2.0D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.153774 1 N dxz 11 1.035469 1 N dxy + 15 0.402416 1 N dzz 13 -0.354986 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.717413D+00 + MO Center= 3.3D-15, 3.0D-15, 2.9D-15, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.678872 1 N s 10 -1.271302 1 N dxx + 13 -1.271302 1 N dyy 15 -1.271302 1 N dzz + 2 1.184133 1 N s 1 -0.433586 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.406123D+01 + MO Center= 8.7D-17, 1.3D-16, 1.1D-16, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001734 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.598824D-01 + MO Center= 4.4D-14, 3.8D-14, 3.7D-14, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.550306 1 N s 2 0.535158 1 N s + 1 -0.244042 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.347555D-01 + MO Center= -2.2D-14, 2.1D-15, 1.5D-14, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.645942 1 N px 7 0.433081 1 N px + 6 -0.231455 1 N pz 9 -0.155182 1 N pz + + Vector 4 Occ=0.000000D+00 E=-1.347555D-01 + MO Center= 6.0D-15, 5.3D-15, 3.9D-15, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.578589 1 N py 8 0.387923 1 N py + 6 -0.335290 1 N pz 9 -0.224800 1 N pz + 4 -0.160037 1 N px + + Vector 5 Occ=0.000000D+00 E=-1.347555D-01 + MO Center= -8.7D-15, -2.3D-14, -3.7D-14, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.553900 1 N pz 9 0.371370 1 N pz + 5 0.368846 1 N py 8 0.247298 1 N py + 4 0.173042 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.070102D-01 + MO Center= 3.4D-13, 8.2D-14, 1.3D-13, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.965825 1 N px 4 -0.845548 1 N px + 9 0.357210 1 N pz 6 -0.312726 1 N pz + 8 0.232225 1 N py 5 -0.203306 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.070102D-01 + MO Center= -9.1D-15, -2.7D-14, 4.2D-14, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.875996 1 N pz 6 -0.766905 1 N pz + 8 -0.557591 1 N py 5 0.488153 1 N py + 7 -0.189918 1 N px 4 0.166267 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.070102D-01 + MO Center= -9.1D-14, 2.0D-13, 1.1D-13, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.865742 1 N py 5 -0.757928 1 N py + 9 0.468378 1 N pz 6 -0.410049 1 N pz + 7 -0.381391 1 N px 4 0.333895 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.901481D-01 + MO Center= -2.4D-13, -2.6D-13, -2.8D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.993678 1 N s 2 -1.283868 1 N s + 10 -0.334641 1 N dxx 13 -0.334641 1 N dyy + 15 -0.334641 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.530365D+00 + MO Center= -5.5D-15, -6.5D-15, -6.0D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.175423 1 N dxz 14 1.150098 1 N dyz + 10 -0.294993 1 N dxx 15 0.212349 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.530365D+00 + MO Center= -1.9D-15, -3.2D-15, -7.1D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.190860 1 N dxz 14 -0.976269 1 N dyz + 13 -0.415897 1 N dyy 10 0.368510 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.530365D+00 + MO Center= -1.0D-15, -1.8D-15, -5.9D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.970764 1 N dzz 13 -0.573244 1 N dyy + 10 -0.397521 1 N dxx 12 -0.341246 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.530365D+00 + MO Center= -4.9D-15, -3.9D-15, -6.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.502003 1 N dxy 14 0.519144 1 N dyz + 13 -0.343125 1 N dyy 10 0.334092 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.530365D+00 + MO Center= -3.9D-15, -3.4D-15, 2.5D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.844759 1 N dxy 10 -0.712418 1 N dxx + 14 -0.659562 1 N dyz 13 0.611438 1 N dyy + 12 0.261103 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.868206D+00 + MO Center= -1.2D-15, -9.4D-16, -1.1D-15, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.623820 1 N s 10 -1.261872 1 N dxx + 13 -1.261872 1 N dyy 15 -1.261872 1 N dzz + 2 1.226684 1 N s 1 -0.434031 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 8 9 13 + overlap 1.000 0.999 0.960 0.780 0.808 0.732 0.848 0.848 0.999 0.797 + + + alpha 11 12 13 14 15 + beta 12 10 14 13 15 + overlap 0.877 0.738 0.949 0.565 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7519 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.18E-4 2.19E-4 2.20E-4 4.40E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 8.30E-2 8.77E-2 9.10E-2 9.21E-2 9.21E-2 9.21E-2 1.84E-2 0.0 0.0 0.0 +dft:xcrho 30 42 55 2.00E-2 2.27E-2 2.70E-2 2.19E-2 2.23E-2 2.29E-2 4.16E-4 0.0 0.0 0.0 +dft:tabcd 30 42 55 1.20E-2 1.27E-2 1.40E-2 1.46E-2 1.50E-2 1.58E-2 2.87E-4 0.0 0.0 0.0 +dft:ebf 30 42 55 2.00E-3 3.25E-3 4.00E-3 5.89E-3 6.10E-3 6.49E-3 1.18E-4 0.0 0.0 0.0 +dft:excf 30 42 55 2.50E-2 2.82E-2 3.30E-2 2.70E-2 2.79E-2 2.92E-2 5.30E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.30E-4 5.31E-4 5.33E-4 4.85E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.74E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 9.25E-4 9.26E-4 9.27E-4 9.27E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 3.21E-3 3.21E-3 3.21E-3 6.43E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 8.30E-2 8.77E-2 9.10E-2 9.27E-2 9.27E-2 9.27E-2 1.85E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 1.92E-3 1.97E-3 2.00E-3 2.63E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.75E-3 5.00E-3 5.00E-3 5.02E-3 5.02E-3 5.02E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 1.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + TPSS metaGGA Exchange Functional 1.000 + TPSS03 metaGGA Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 12.3 + Time prior to 1st pass: 12.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5590264088 -5.46D+01 3.42D-02 1.13D-01 12.3 + 2.61D-03 2.65D-03 + d= 0,ls=0.0,diis 2 -54.5839596211 -2.49D-02 1.26D-02 4.36D-02 12.4 + 6.58D-03 2.14D-02 + d= 0,ls=0.0,diis 3 -54.6022899511 -1.83D-02 2.45D-04 2.13D-06 12.4 + 6.04D-04 1.03D-04 + d= 0,ls=0.0,diis 4 -54.6023172431 -2.73D-05 1.47D-05 1.75D-07 12.4 + 6.36D-05 1.19D-06 + d= 0,ls=0.0,diis 5 -54.6023175472 -3.04D-07 2.29D-07 3.64D-11 12.4 + 9.25D-08 9.28D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.602317547228 + One electron energy = -73.921286582151 + Coulomb energy = 26.100024043465 + Exchange-Corr. energy = -6.781055008542 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999411083 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.422999D+01 + MO Center= -5.9D-16, -6.2D-16, -6.2D-16, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000126 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.512055D-01 + MO Center= -4.6D-13, -4.6D-13, -4.6D-13, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.604644 1 N s 3 0.477481 1 N s + 1 -0.252751 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.091878D-01 + MO Center= 2.1D-13, 6.1D-13, 1.8D-13, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.684140 1 N py 8 0.301364 1 N py + 4 0.283676 1 N px 6 0.253935 1 N pz + + Vector 4 Occ=1.000000D+00 E=-3.091878D-01 + MO Center= -1.9D-14, -1.9D-13, 2.2D-13, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.709294 1 N pz 5 -0.310944 1 N py + 9 0.312444 1 N pz + + Vector 5 Occ=1.000000D+00 E=-3.091878D-01 + MO Center= 1.0D-13, -1.2D-13, -1.1D-13, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.720633 1 N px 7 0.317439 1 N px + 5 -0.219702 1 N py 6 -0.213122 1 N pz + + Vector 6 Occ=0.000000D+00 E= 3.982943D-01 + MO Center= -1.0D-13, -7.0D-13, 4.7D-13, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.910242 1 N py 5 -0.699756 1 N py + 9 -0.600505 1 N pz 6 0.461644 1 N pz + + Vector 7 Occ=0.000000D+00 E= 3.982943D-01 + MO Center= -1.8D-12, 2.8D-13, 8.8D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.086599 1 N px 4 -0.835333 1 N px + 8 -0.165013 1 N py + + Vector 8 Occ=0.000000D+00 E= 3.982943D-01 + MO Center= -2.6D-13, -1.7D-12, -2.6D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.920500 1 N pz 6 -0.707642 1 N pz + 8 0.593432 1 N py 5 -0.456206 1 N py + + Vector 9 Occ=0.000000D+00 E= 4.894570D-01 + MO Center= 2.1D-12, 2.1D-12, 2.1D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.975151 1 N s 2 -1.288802 1 N s + 10 -0.302553 1 N dxx 13 -0.302553 1 N dyy + 15 -0.302553 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.396333D+00 + MO Center= 4.5D-14, 5.2D-14, -1.5D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.851296 1 N dyy 10 -0.767401 1 N dxx + 14 -0.453595 1 N dyz 11 0.382051 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.396333D+00 + MO Center= 2.0D-14, 4.1D-15, 8.3D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.923814 1 N dxz 15 0.754023 1 N dzz + 14 -0.551460 1 N dyz 13 -0.458683 1 N dyy + 11 0.331857 1 N dxy 10 -0.295340 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.396333D+00 + MO Center= 3.5D-14, 4.3D-14, 7.2D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.838996 1 N dxz 14 -0.753872 1 N dyz + 15 -0.638199 1 N dzz 10 0.558155 1 N dxx + 11 0.526574 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.396333D+00 + MO Center= 4.2D-14, 6.5D-14, 4.6D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.254932 1 N dyz 12 1.128801 1 N dxz + 13 0.210300 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.396333D+00 + MO Center= 5.9D-14, 3.5D-14, 1.3D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.564803 1 N dxy 14 0.589038 1 N dyz + 12 -0.401833 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.724034D+00 + MO Center= -1.2D-14, -1.2D-14, -1.2D-14, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.668895 1 N s 10 -1.269955 1 N dxx + 13 -1.269955 1 N dyy 15 -1.269955 1 N dzz + 2 1.188643 1 N s 1 -0.432639 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.416568D+01 + MO Center= -3.4D-16, -3.5D-16, -3.5D-16, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002137 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.626648D-01 + MO Center= -2.9D-14, -2.7D-14, -2.9D-14, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.555895 1 N s 2 0.529450 1 N s + 1 -0.243374 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.315787D-01 + MO Center= -1.8D-14, -8.9D-15, -1.7D-14, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.443614 1 N py 4 0.440860 1 N px + 8 -0.312121 1 N py 7 0.310183 1 N px + 6 0.254457 1 N pz 9 0.179032 1 N pz + + Vector 4 Occ=0.000000D+00 E=-1.315787D-01 + MO Center= -2.0D-14, -1.6D-14, -9.0D-15, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.479042 1 N px 6 -0.410531 1 N pz + 7 0.337047 1 N px 9 -0.288844 1 N pz + 5 0.240588 1 N py 8 0.169274 1 N py + + Vector 5 Occ=0.000000D+00 E=-1.315787D-01 + MO Center= -2.3D-14, -3.5D-14, -3.8D-14, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.471821 1 N pz 5 0.448580 1 N py + 9 0.331967 1 N pz 8 0.315614 1 N py + 4 0.179054 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.071110D-01 + MO Center= -2.9D-13, 2.3D-13, -1.5D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.763636 1 N px 4 -0.679138 1 N px + 8 -0.605276 1 N py 5 0.538302 1 N py + 9 0.389479 1 N pz 6 -0.346383 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.071110D-01 + MO Center= -1.7D-13, -1.1D-13, 1.7D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.686922 1 N pz 7 0.677488 1 N px + 6 0.610913 1 N pz 4 -0.602523 1 N px + 8 0.412724 1 N py 5 -0.367055 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.071110D-01 + MO Center= -2.8D-13, -8.7D-13, -8.0D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.751327 1 N py 9 0.691113 1 N pz + 5 -0.668192 1 N py 6 -0.614640 1 N pz + 7 0.243030 1 N px 4 -0.216139 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.787274D-01 + MO Center= 7.9D-13, 7.9D-13, 8.2D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.000489 1 N s 2 -1.279089 1 N s + 10 -0.341487 1 N dxx 13 -0.341487 1 N dyy + 15 -0.341487 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.553119D+00 + MO Center= 1.8D-14, 7.3D-15, 8.5D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.965613 1 N dxx 13 -0.521111 1 N dyy + 15 -0.444502 1 N dzz 14 -0.327784 1 N dyz + 11 -0.252014 1 N dxy 12 0.161101 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.553119D+00 + MO Center= 1.3D-14, 1.8D-14, 1.4D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.611433 1 N dxy 14 -0.331883 1 N dyz + 15 -0.274125 1 N dzz 12 0.249761 1 N dxz + 13 0.173540 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.553119D+00 + MO Center= 1.3D-15, -1.5D-15, 7.9D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.284795 1 N dyz 12 -0.954164 1 N dxz + 11 0.447859 1 N dxy 13 -0.256108 1 N dyy + 10 0.229938 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.553119D+00 + MO Center= -3.1D-16, 8.7D-15, 1.7D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.851268 1 N dzz 13 0.795429 1 N dyy + 11 -0.372310 1 N dxy 12 -0.265629 1 N dxz + 14 0.264318 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.553119D+00 + MO Center= 1.5D-14, 1.1D-14, 1.4D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.389488 1 N dxz 14 1.030461 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.910869D+00 + MO Center= -1.4D-15, -9.9D-16, -1.2D-15, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.613499 1 N s 10 -1.260030 1 N dxx + 13 -1.260030 1 N dyy 15 -1.260030 1 N dzz + 2 1.234126 1 N s 1 -0.433650 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 7 6 8 9 10 + overlap 1.000 0.999 0.897 0.693 0.713 0.758 0.799 0.951 0.998 0.743 + + + alpha 11 12 13 14 15 + beta 13 10 14 11 15 + overlap 0.854 0.604 0.957 0.720 0.999 -------------------------- Expectation value of S2: -------------------------- = 3.7525 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.19E-4 2.22E-4 2.24E-4 4.48E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 5 5 5 9.20E-2 9.27E-2 9.40E-2 9.82E-2 9.82E-2 9.82E-2 1.96E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 2.00E-2 2.07E-2 2.20E-2 2.20E-2 2.25E-2 2.36E-2 4.72E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.10E-2 1.30E-2 1.50E-2 1.47E-2 1.51E-2 1.56E-2 3.12E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 4.00E-3 5.25E-3 6.00E-3 5.97E-3 6.18E-3 6.56E-3 1.31E-4 0.0 0.0 0.0 +dft:excf 30 42 50 3.20E-2 3.47E-2 3.90E-2 3.20E-2 3.30E-2 3.44E-2 6.87E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.30E-4 5.31E-4 5.34E-4 4.86E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.77E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 9.35E-4 9.36E-4 9.38E-4 9.38E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.50E-3 5.00E-3 3.25E-3 3.25E-3 3.25E-3 6.50E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 9.20E-2 9.27E-2 9.40E-2 9.88E-2 9.88E-2 9.88E-2 1.98E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 1.93E-3 1.99E-3 2.03E-3 2.67E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 3.50E-3 5.00E-3 5.03E-3 5.04E-3 5.05E-3 5.05E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s - Task times cpu: 0.7s wall: 0.7s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.100000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F T 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 0.900000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d int_init: cando_txs set to always be F Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + TPSS hybrid Method XC Functional + Hartree-Fock (Exact) Exchange 0.100 + TPSS metaGGA Exchange Functional 0.900 + TPSS03 metaGGA Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 12.4 + Time prior to 1st pass: 12.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5552747413 -5.46D+01 3.24D-02 1.12D-01 12.5 + 2.51D-03 2.35D-03 + d= 0,ls=0.0,diis 2 -54.5850933998 -2.98D-02 1.06D-02 3.28D-02 12.5 + 6.32D-03 1.91D-02 + d= 0,ls=0.0,diis 3 -54.5990965438 -1.40D-02 3.10D-04 4.66D-06 12.5 + 8.31D-04 1.49D-04 + d= 0,ls=0.0,diis 4 -54.5991428667 -4.63D-05 1.22D-05 3.61D-08 12.5 + 7.43D-05 1.32D-06 + d= 0,ls=0.0,diis 5 -54.5991431966 -3.30D-07 8.82D-07 2.88D-10 12.5 + 2.25D-07 1.49D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.599143196602 + One electron energy = -73.929715669420 + Coulomb energy = 26.110671014923 + Exchange-Corr. energy = -6.780098542105 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999414933 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.437458D+01 + MO Center= -5.1D-16, -5.0D-16, -5.3D-16, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000252 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.945523D-01 + MO Center= -4.0D-13, -4.0D-13, -3.9D-13, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.605248 1 N s 3 0.474350 1 N s + 1 -0.252496 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.373839D-01 + MO Center= 1.2D-13, -2.0D-13, 8.0D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.512873 1 N px 5 -0.435050 1 N py + 6 0.402553 1 N pz 7 0.224936 1 N px + 8 -0.190804 1 N py 9 0.176551 1 N pz + + Vector 4 Occ=1.000000D+00 E=-3.373839D-01 + MO Center= -1.2D-13, 2.7D-13, 3.8D-13, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.623057 1 N pz 5 0.466275 1 N py + 9 0.273260 1 N pz 8 0.204499 1 N py + + Vector 5 Occ=1.000000D+00 E=-3.373839D-01 + MO Center= 2.7D-13, 2.0D-13, -2.0D-13, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.585297 1 N px 5 0.455714 1 N py + 7 0.256700 1 N px 6 -0.253196 1 N pz + 8 0.199867 1 N py + + Vector 6 Occ=0.000000D+00 E= 4.171049D-01 + MO Center= -1.3D-12, -6.4D-13, 5.9D-13, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.914428 1 N px 4 -0.702083 1 N px + 8 0.454010 1 N py 9 -0.407923 1 N pz + 5 -0.348582 1 N py 6 0.313196 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.171049D-01 + MO Center= 5.0D-13, -1.7D-12, -7.6D-13, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.966864 1 N py 5 -0.742342 1 N py + 9 0.439615 1 N pz 6 -0.337530 1 N pz + 7 -0.283934 1 N px 4 0.218000 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.171049D-01 + MO Center= -9.8D-13, 4.8D-13, -1.7D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.921435 1 N pz 6 -0.707463 1 N pz + 7 0.540285 1 N px 4 -0.414822 1 N px + 8 -0.260297 1 N py 5 0.199852 1 N py + + Vector 9 Occ=0.000000D+00 E= 5.075056D-01 + MO Center= 1.8D-12, 1.8D-12, 1.8D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.980597 1 N s 2 -1.284632 1 N s + 10 -0.306317 1 N dxx 13 -0.306317 1 N dyy + 15 -0.306317 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.422503D+00 + MO Center= 5.6D-14, 3.7D-14, 5.4D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.798766 1 N dxx 14 -0.745877 1 N dyz + 12 0.640291 1 N dxz 13 -0.531306 1 N dyy + 15 -0.267460 1 N dzz 11 -0.223603 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.422503D+00 + MO Center= -6.1D-15, 2.0D-14, 1.3D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.026541 1 N dyz 11 -0.693919 1 N dxy + 12 0.624376 1 N dxz 15 -0.587757 1 N dzz + 13 0.391947 1 N dyy 10 0.195810 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.422503D+00 + MO Center= 5.7D-14, 4.1D-14, 8.1D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.209882 1 N dxz 11 0.791903 1 N dxy + 14 0.570706 1 N dyz 15 0.434265 1 N dzz + 13 -0.283489 1 N dyy 10 -0.150776 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.422503D+00 + MO Center= 5.9D-14, 7.9D-15, 7.4D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.054105 1 N dxy 12 -0.729028 1 N dxz + 14 0.701766 1 N dyz 10 0.529063 1 N dxx + 15 -0.343878 1 N dzz 13 -0.185185 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.422503D+00 + MO Center= 4.9D-15, 6.3D-14, 1.4D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.854536 1 N dxy 14 -0.756110 1 N dyz + 13 0.670397 1 N dyy 15 -0.525517 1 N dzz + 12 0.452644 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.762447D+00 + MO Center= -1.0D-14, -1.0D-14, -1.1D-14, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.663323 1 N s 10 -1.269047 1 N dxx + 13 -1.269047 1 N dyy 15 -1.269047 1 N dzz + 2 1.192843 1 N s 1 -0.432678 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.430746D+01 + MO Center= -2.2D-16, -2.3D-16, -2.5D-16, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002341 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.852997D-01 + MO Center= 1.1D-13, 1.1D-13, 1.1D-13, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.556440 1 N s 2 0.528294 1 N s + 1 -0.242784 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.069419D-01 + MO Center= -1.2D-13, -4.0D-14, 4.4D-14, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.580708 1 N px 7 0.438559 1 N px + 6 -0.250891 1 N pz 9 -0.189476 1 N pz + 5 0.175671 1 N py + + Vector 4 Occ=0.000000D+00 E=-1.069419D-01 + MO Center= 1.7D-14, -6.1D-14, 6.3D-15, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.598872 1 N py 8 0.452276 1 N py + 4 -0.236543 1 N px 7 -0.178641 1 N px + + Vector 5 Occ=0.000000D+00 E=-1.069419D-01 + MO Center= -8.1D-14, -8.5D-14, -2.4D-13, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.593004 1 N pz 9 0.447845 1 N pz + 5 0.203767 1 N py 4 0.194561 1 N px + 8 0.153888 1 N py + + Vector 6 Occ=0.000000D+00 E= 5.312596D-01 + MO Center= -2.5D-13, -1.7D-13, 1.3D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.788146 1 N px 4 0.717468 1 N px + 8 -0.528203 1 N py 5 0.480836 1 N py + 9 0.425287 1 N pz 6 -0.387149 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.312596D-01 + MO Center= -2.5D-13, 5.1D-14, -4.0D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.876402 1 N pz 6 0.797810 1 N pz + 7 -0.548072 1 N px 4 0.498923 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.312596D-01 + MO Center= 1.2D-13, -2.7D-13, -1.1D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.888519 1 N py 5 0.808840 1 N py + 7 0.399356 1 N px 4 -0.363543 1 N px + 9 -0.363444 1 N pz 6 0.330852 1 N pz + + Vector 9 Occ=0.000000D+00 E= 5.949363D-01 + MO Center= 4.3D-13, 4.5D-13, 4.3D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.003370 1 N s 2 -1.276938 1 N s + 10 -0.343983 1 N dxx 13 -0.343983 1 N dyy + 15 -0.343983 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.580903D+00 + MO Center= 2.9D-15, 7.1D-15, 3.6D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.097037 1 N dxy 12 0.787229 1 N dxz + 14 -0.714606 1 N dyz 15 -0.470787 1 N dzz + 13 0.252692 1 N dyy 10 0.218095 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.580903D+00 + MO Center= 2.1D-15, 5.8D-15, 2.4D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.056905 1 N dxz 14 0.891373 1 N dyz + 13 0.530920 1 N dyy 10 -0.461465 1 N dxx + 11 -0.298508 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.580903D+00 + MO Center= 4.5D-15, -5.2D-16, 1.9D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.032959 1 N dxy 10 -0.722760 1 N dxx + 12 -0.526032 1 N dxz 15 0.508892 1 N dzz + 13 0.213867 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.580903D+00 + MO Center= 4.4D-15, 5.7D-15, 5.4D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.750518 1 N dyy 14 -0.711722 1 N dyz + 12 -0.649925 1 N dxz 11 -0.601996 1 N dxy + 15 -0.443849 1 N dzz 10 -0.306669 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.580903D+00 + MO Center= 4.1D-15, 2.4D-16, 5.9D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.089102 1 N dyz 12 -0.751073 1 N dxz + 15 -0.563526 1 N dzz 11 0.527255 1 N dxy + 10 0.350796 1 N dxx 13 0.212731 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.939741D+00 + MO Center= 1.4D-15, 1.1D-15, 8.0D-16, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.609733 1 N s 10 -1.259350 1 N dxx + 13 -1.259350 1 N dyy 15 -1.259350 1 N dzz + 2 1.236841 1 N s 1 -0.433609 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 8 7 9 12 + overlap 1.000 0.999 0.834 0.859 0.930 0.982 0.981 0.981 0.998 0.752 + + + alpha 11 12 13 14 15 + beta 11 13 14 10 15 + overlap 0.700 0.796 0.849 0.868 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7526 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.25E-4 2.27E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 9.10E-2 9.37E-2 9.60E-2 9.71E-2 9.71E-2 9.71E-2 1.94E-2 0.0 0.0 0.0 +dft:xcrho 30 42 55 1.90E-2 2.20E-2 2.40E-2 2.16E-2 2.23E-2 2.33E-2 4.24E-4 0.0 0.0 0.0 +dft:tabcd 30 42 55 1.30E-2 1.42E-2 1.60E-2 1.46E-2 1.49E-2 1.55E-2 2.82E-4 0.0 0.0 0.0 +dft:ebf 30 42 55 6.00E-3 7.25E-3 8.00E-3 5.93E-3 6.12E-3 6.34E-3 1.15E-4 0.0 0.0 0.0 +dft:excf 30 42 55 2.90E-2 3.35E-2 3.60E-2 3.16E-2 3.30E-2 3.43E-2 6.23E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.31E-4 5.33E-4 5.34E-4 4.85E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.72E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 9.07E-4 9.08E-4 9.10E-4 9.10E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.18E-3 3.18E-3 3.19E-3 6.37E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 9.20E-2 9.47E-2 9.70E-2 9.77E-2 9.77E-2 9.77E-2 1.95E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.50E-3 3.00E-3 1.89E-3 1.96E-3 1.98E-3 2.61E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.00E-3 5.00E-3 5.11E-3 5.12E-3 5.13E-3 5.13E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 5.88D-05s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F T F 0.000000 1.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 12.6 + Time prior to 1st pass: 12.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -55.1964300369 -5.52D+01 3.32D-02 1.00D-01 12.6 + 2.92D-03 2.26D-02 + d= 0,ls=0.0,diis 2 -55.2176411262 -2.12D-02 1.31D-02 4.27D-02 12.6 + 7.15D-03 2.27D-02 + d= 0,ls=0.0,diis 3 -55.2359650291 -1.83D-02 8.73D-04 1.20D-04 12.6 + 6.75D-04 4.75D-05 + d= 0,ls=0.0,diis 4 -55.2360329237 -6.79D-05 2.86D-05 4.15D-07 12.6 + 6.03D-05 1.01D-06 + d= 0,ls=0.0,diis 5 -55.2360332682 -3.44D-07 3.10D-07 4.26D-11 12.6 + 4.48D-07 7.61D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -55.236033268194 + One electron energy = -73.881293305622 + Coulomb energy = 26.064362061930 + Exchange-Corr. energy = -7.419102024502 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999390846 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.437287D+01 + MO Center= 1.0D-18, -5.7D-18, -1.1D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002921 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.422271D-01 + MO Center= -4.2D-16, -2.9D-16, -3.0D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.617391 1 N s 3 0.485382 1 N s + 1 -0.252693 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.014326D-01 + MO Center= 3.3D-16, 2.4D-17, 6.4D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.702779 1 N px 7 0.316760 1 N px + 5 0.286211 1 N py 6 0.173303 1 N pz + + Vector 4 Occ=1.000000D+00 E=-3.014326D-01 + MO Center= -2.1D-16, 6.9D-17, -1.7D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.718935 1 N py 8 0.324042 1 N py + 4 -0.297647 1 N px + + Vector 5 Occ=1.000000D+00 E=-3.014326D-01 + MO Center= -1.8D-17, -1.7D-16, 2.1D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.758569 1 N pz 9 0.341906 1 N pz + 4 -0.152828 1 N px + + Vector 6 Occ=0.000000D+00 E= 3.799190D-01 + MO Center= 1.9D-16, 3.2D-16, -3.6D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.733560 1 N pz 8 0.725818 1 N py + 6 0.567721 1 N pz 5 -0.561730 1 N py + 7 0.372661 1 N px 4 -0.288412 1 N px + + Vector 7 Occ=0.000000D+00 E= 3.799190D-01 + MO Center= -3.6D-16, 1.4D-16, -2.7D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.009391 1 N px 4 -0.781194 1 N px + 8 -0.418567 1 N py 5 0.323940 1 N py + + Vector 8 Occ=0.000000D+00 E= 3.799190D-01 + MO Center= -4.3D-16, -1.4D-15, -1.6D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.809913 1 N pz 8 0.708370 1 N py + 6 -0.626813 1 N pz 5 -0.548226 1 N py + 7 0.214596 1 N px 4 -0.166082 1 N px + + Vector 9 Occ=0.000000D+00 E= 4.635023D-01 + MO Center= 5.0D-16, 7.8D-16, 2.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.971845 1 N s 2 -1.290440 1 N s + 10 -0.299069 1 N dxx 13 -0.299069 1 N dyy + 15 -0.299069 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.370329D+00 + MO Center= 1.4D-17, 5.9D-17, -7.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.996433 1 N dzz 13 -0.563219 1 N dyy + 10 -0.433214 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.370329D+00 + MO Center= 3.4D-16, -1.3D-16, -9.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.882280 1 N dxx 13 -0.800769 1 N dyy + 12 -0.278652 1 N dxz 11 -0.260293 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.370329D+00 + MO Center= -7.9D-17, -2.6D-16, -7.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.271780 1 N dyz 11 1.153079 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.370329D+00 + MO Center= -1.2D-16, -8.9D-17, 1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.250975 1 N dxy 14 -1.135583 1 N dyz + 12 -0.366714 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.370329D+00 + MO Center= 2.8D-16, -7.2D-17, 4.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.667855 1 N dxz 14 -0.301583 1 N dyz + 11 0.189808 1 N dxy 13 -0.159815 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.646657D+00 + MO Center= 1.6D-17, -3.4D-17, -2.7D-17, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.670484 1 N s 10 -1.270745 1 N dxx + 13 -1.270745 1 N dyy 15 -1.270745 1 N dzz + 2 1.180264 1 N s 1 -0.426243 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.434614D+01 + MO Center= 3.3D-18, 1.1D-17, 2.3D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.006049 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.574885D-01 + MO Center= -2.2D-16, -4.7D-17, -1.1D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.578190 1 N s 2 0.512730 1 N s + 1 -0.237483 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.276859D-01 + MO Center= -6.7D-17, 4.7D-17, -6.6D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.494478 1 N py 6 -0.397382 1 N pz + 8 0.397328 1 N py 9 -0.319309 1 N pz + + Vector 4 Occ=0.000000D+00 E=-1.276859D-01 + MO Center= 1.6D-16, 3.8D-17, 8.5D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.513044 1 N px 7 0.412247 1 N px + 6 0.335260 1 N pz 9 0.269391 1 N pz + 5 0.183488 1 N py + + Vector 5 Occ=0.000000D+00 E=-1.276859D-01 + MO Center= -1.9D-18, -5.4D-17, -5.0D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.373103 1 N px 6 -0.372787 1 N pz + 5 -0.362085 1 N py 7 0.299800 1 N px + 9 -0.299546 1 N pz 8 -0.290946 1 N py + + Vector 6 Occ=0.000000D+00 E= 5.078504D-01 + MO Center= 3.2D-16, -1.6D-16, 3.5D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.921135 1 N px 4 0.855973 1 N px + 8 0.452679 1 N py 5 -0.420656 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.078504D-01 + MO Center= -1.7D-17, -4.8D-18, 1.8D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.026132 1 N pz 6 0.953542 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.078504D-01 + MO Center= -9.8D-16, -2.0D-15, -4.1D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.925838 1 N py 5 0.860343 1 N py + 7 -0.452752 1 N px 4 0.420724 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.579913D-01 + MO Center= 8.3D-16, 2.2D-15, -8.1D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.989343 1 N s 2 -1.288653 1 N s + 10 -0.338117 1 N dxx 13 -0.338117 1 N dyy + 15 -0.338117 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.507860D+00 + MO Center= 3.9D-16, -1.2D-17, 8.8D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.993372 1 N dxx 15 -0.532167 1 N dzz + 13 -0.461205 1 N dyy 12 0.158827 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.507860D+00 + MO Center= 2.8D-17, -1.1D-16, 2.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.849323 1 N dyy 15 -0.830009 1 N dzz + 14 -0.343014 1 N dyz 12 -0.246705 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.507860D+00 + MO Center= -8.5D-17, 4.5D-17, 1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.465622 1 N dxz 11 0.791941 1 N dxy + 14 0.326207 1 N dyz 13 0.198126 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.507860D+00 + MO Center= -6.6D-17, -8.9D-17, 3.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.527347 1 N dxy 12 -0.707450 1 N dxz + 14 -0.372274 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.507860D+00 + MO Center= -8.0D-18, 5.0D-17, 6.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.622794 1 N dyz 12 -0.515148 1 N dxz + 11 0.185316 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 2.840731D+00 + MO Center= -1.9D-17, -9.5D-18, -4.3D-18, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.619361 1 N s 10 -1.260875 1 N dxx + 13 -1.260875 1 N dyy 15 -1.260875 1 N dzz + 2 1.231107 1 N s 1 -0.427643 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 8 6 7 9 11 + overlap 1.000 0.998 0.935 0.752 0.706 0.721 0.986 0.722 0.998 0.861 + + + alpha 11 12 13 14 15 + beta 10 14 13 12 15 + overlap 0.837 0.737 0.868 0.799 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7544 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.20E-4 2.21E-4 2.22E-4 4.44E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.93E-2 1.93E-2 1.93E-2 1.93E-2 0.0 0.0 0.0 +dft: xc 5 5 5 4.80E-2 4.95E-2 5.10E-2 5.23E-2 5.23E-2 5.23E-2 1.05E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 9.00E-3 1.12E-2 1.30E-2 9.63E-3 9.84E-3 1.02E-2 2.04E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.10E-2 1.22E-2 1.40E-2 1.20E-2 1.24E-2 1.30E-2 2.60E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 4.00E-3 5.00E-3 6.00E-3 5.90E-3 6.12E-3 6.56E-3 1.31E-4 0.0 0.0 0.0 +dft:excf 30 42 50 3.00E-3 4.50E-3 6.00E-3 4.85E-3 5.03E-3 5.29E-3 1.06E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 5.32E-4 5.34E-4 5.36E-4 4.87E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.70E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 9.01E-4 9.02E-4 9.05E-4 9.05E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 3.19E-3 3.19E-3 3.19E-3 6.39E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 4.90E-2 5.02E-2 5.20E-2 5.28E-2 5.28E-2 5.29E-2 1.06E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.50E-3 2.00E-3 1.90E-3 1.95E-3 1.97E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.99E-4 3.25E-3 5.00E-3 4.78E-3 4.80E-3 4.81E-3 4.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 7.40E-2 7.82E-2 8.20E-2 8.45E-2 8.45E-2 8.45E-2 8.45E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.00E-2 8.55E-2 9.10E-2 9.29E-2 9.29E-2 9.29E-2 9.29E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.76D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.071730 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 0.576727 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F T T 0.000000 1.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + KT2 Method XC Functional + Slater Exchange Functional 1.072 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 0.577 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 12.7 + Time prior to 1st pass: 12.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -55.4283180324 -5.54D+01 3.67D-02 1.30D-01 12.7 + 4.07D-03 3.93D-02 + d= 0,ls=0.0,diis 2 -55.4562964852 -2.80D-02 1.43D-02 4.87D-02 12.7 + 8.35D-03 2.85D-02 + d= 0,ls=0.0,diis 3 -55.4778220958 -2.15D-02 1.28D-03 2.49D-04 12.7 + 8.19D-04 5.63D-05 + d= 0,ls=0.0,diis 4 -55.4779514906 -1.29D-04 5.00D-05 1.51D-06 12.7 + 1.39D-04 4.13D-06 + d= 0,ls=0.0,diis 5 -55.4779529404 -1.45D-06 5.74D-07 5.35D-11 12.7 + 9.61D-07 2.97D-10 + d= 0,ls=0.0,diis 6 -55.4779529404 -5.21D-11 1.66D-07 5.88D-12 12.7 + 3.04D-08 9.63D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -55.477952940420 + One electron energy = -74.003688495324 + Coulomb energy = 26.215241436305 + Exchange-Corr. energy = -7.689505881401 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999437704 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.447062D+01 + MO Center= -4.1D-18, 4.4D-18, 5.3D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.003716 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.583842D-01 + MO Center= 4.7D-17, 6.8D-17, 1.5D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.628504 1 N s 3 0.477021 1 N s + 1 -0.252984 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.144050D-01 + MO Center= 8.6D-17, 3.5D-18, 3.4D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.543537 1 N py 6 -0.497838 1 N pz + 4 0.280930 1 N px 8 0.232387 1 N py + 9 -0.212848 1 N pz + + Vector 4 Occ=1.000000D+00 E=-3.144050D-01 + MO Center= -1.7D-17, -1.5D-16, -2.6D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.608341 1 N pz 5 0.478429 1 N py + 9 0.260093 1 N pz 8 0.204550 1 N py + 4 0.152391 1 N px + + Vector 5 Occ=1.000000D+00 E=-3.144050D-01 + MO Center= -5.9D-17, 2.6D-17, -5.2D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.721147 1 N px 5 -0.312841 1 N py + 7 0.308322 1 N px + + Vector 6 Occ=0.000000D+00 E= 3.744947D-01 + MO Center= 3.8D-15, 7.9D-16, 3.9D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.076280 1 N px 4 -0.820286 1 N px + 8 0.233345 1 N py 5 -0.177844 1 N py + + Vector 7 Occ=0.000000D+00 E= 3.744947D-01 + MO Center= -4.7D-16, 1.8D-15, 4.1D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.997965 1 N pz 6 -0.760599 1 N pz + 8 0.451789 1 N py 5 -0.344331 1 N py + + Vector 8 Occ=0.000000D+00 E= 3.744947D-01 + MO Center= -2.3D-16, 1.1D-15, -5.5D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.977026 1 N py 5 -0.744640 1 N py + 9 -0.465717 1 N pz 6 0.354946 1 N pz + 7 -0.204134 1 N px 4 0.155581 1 N px + + Vector 9 Occ=0.000000D+00 E= 4.593437D-01 + MO Center= -3.1D-15, -3.6D-15, -3.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.969165 1 N s 2 -1.290521 1 N s + 10 -0.294751 1 N dxx 13 -0.294751 1 N dyy + 15 -0.294751 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.360999D+00 + MO Center= 1.8D-16, -2.2D-16, -2.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.163398 1 N dyz 10 -0.705731 1 N dxx + 15 0.530305 1 N dzz 13 0.175426 1 N dyy + 11 0.152612 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.360999D+00 + MO Center= -1.1D-17, 5.3D-17, -1.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.811367 1 N dxy 14 -0.766376 1 N dyz + 15 0.704703 1 N dzz 13 -0.562252 1 N dyy + 12 -0.297150 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.360999D+00 + MO Center= -2.8D-17, 1.1D-16, -7.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.770021 1 N dyy 14 -0.754333 1 N dyz + 12 -0.674836 1 N dxz 10 -0.541454 1 N dxx + 11 0.314459 1 N dxy 15 -0.228566 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.360999D+00 + MO Center= 1.2D-16, -1.3D-16, 1.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.084707 1 N dxz 11 -0.849254 1 N dxy + 14 -0.696221 1 N dyz 10 -0.433650 1 N dxx + 15 0.332255 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.360999D+00 + MO Center= 8.4D-17, -8.8D-17, -1.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.224041 1 N dxy 12 1.129868 1 N dxz + 15 -0.243996 1 N dzz 13 0.223351 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.628767D+00 + MO Center= 3.4D-17, -3.4D-17, -3.1D-17, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.676031 1 N s 10 -1.271736 1 N dxx + 13 -1.271736 1 N dyy 15 -1.271736 1 N dzz + 2 1.174275 1 N s 1 -0.424263 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.443425D+01 + MO Center= 1.1D-18, -8.5D-18, -5.9D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.007120 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.361250D-01 + MO Center= 6.8D-17, 9.5D-17, 1.2D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.581822 1 N s 2 0.512512 1 N s + 1 -0.236469 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.053531D-01 + MO Center= -1.8D-16, 3.1D-17, 1.9D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.627704 1 N px 7 0.510674 1 N px + + Vector 4 Occ=0.000000D+00 E=-1.053531D-01 + MO Center= 4.7D-17, -3.1D-17, -1.4D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.524223 1 N pz 9 0.426486 1 N pz + 5 0.351233 1 N py 8 0.285749 1 N py + + Vector 5 Occ=0.000000D+00 E=-1.053531D-01 + MO Center= 7.9D-18, -7.8D-17, 4.5D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.530572 1 N py 8 0.431652 1 N py + 6 -0.345361 1 N pz 9 -0.280971 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.281413D-01 + MO Center= -6.3D-16, -1.4D-16, 6.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.719412 1 N px 9 0.722931 1 N pz + 4 0.671289 1 N px 6 -0.674572 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.281413D-01 + MO Center= 2.4D-15, -1.1D-16, 2.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.732049 1 N px 9 -0.722455 1 N pz + 4 0.683080 1 N px 6 0.674128 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.281413D-01 + MO Center= -2.7D-16, 3.7D-15, 4.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.019394 1 N py 5 0.951204 1 N py + + Vector 9 Occ=0.000000D+00 E= 5.783216D-01 + MO Center= -1.4D-15, -3.4D-15, -3.5D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.988584 1 N s 2 -1.289303 1 N s + 10 -0.338004 1 N dxx 13 -0.338004 1 N dyy + 15 -0.338004 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.531005D+00 + MO Center= -5.1D-16, 2.7D-16, 1.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.920043 1 N dxx 13 -0.713949 1 N dyy + 12 0.329371 1 N dxz 11 0.272396 1 N dxy + 15 -0.206094 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.531005D+00 + MO Center= -7.8D-17, -1.5D-16, -5.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.153329 1 N dxy 14 -1.124590 1 N dyz + 12 -0.614328 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.531005D+00 + MO Center= 1.6D-16, -1.3D-16, 4.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.273270 1 N dyz 11 0.889788 1 N dxy + 12 -0.724885 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.531005D+00 + MO Center= 5.1D-17, 1.1D-16, 1.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.914684 1 N dzz 13 -0.556586 1 N dyy + 12 0.551099 1 N dxz 10 -0.358098 1 N dxx + 11 0.324769 1 N dxy 14 -0.203665 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.531005D+00 + MO Center= 2.0D-16, 7.5D-17, -6.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.298055 1 N dxz 11 0.835724 1 N dxy + 13 0.419799 1 N dyy 15 -0.303822 1 N dzz + 14 0.229428 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.856155D+00 + MO Center= 1.8D-17, -2.4D-17, 4.9D-18, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.618968 1 N s 10 -1.260880 1 N dxx + 13 -1.260880 1 N dyy 15 -1.260880 1 N dzz + 2 1.230456 1 N s 1 -0.425729 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 6 8 9 12 + overlap 1.000 0.997 0.940 0.932 0.908 0.690 0.645 0.831 0.997 0.644 + + + alpha 11 12 13 14 15 + beta 13 10 12 14 15 + overlap 0.758 0.748 0.753 0.946 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7554 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.61E-4 2.62E-4 2.64E-4 4.40E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 6 6 6 5.70E-2 5.85E-2 6.10E-2 6.27E-2 6.27E-2 6.27E-2 1.04E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 8.00E-3 1.20E-2 1.40E-2 1.16E-2 1.18E-2 1.23E-2 2.05E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.30E-2 1.47E-2 1.60E-2 1.45E-2 1.49E-2 1.54E-2 2.57E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 5.00E-3 6.25E-3 7.00E-3 7.04E-3 7.34E-3 7.60E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 36 51 60 5.00E-3 6.25E-3 7.00E-3 5.92E-3 6.06E-3 6.28E-3 1.05E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.18E-4 6.19E-4 6.22E-4 4.78E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.32E-5 4.53E-5 4.98E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.09E-3 1.09E-3 1.09E-3 9.09E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 3.81E-3 3.81E-3 3.81E-3 6.35E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 5.70E-2 5.85E-2 6.10E-2 6.34E-2 6.34E-2 6.34E-2 1.06E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.50E-3 5.00E-3 2.28E-3 2.36E-3 2.39E-3 2.62E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.00E-3 5.00E-3 4.88E-3 4.90E-3 4.90E-3 4.90E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.60E-2 8.92E-2 9.30E-2 9.65E-2 9.65E-2 9.65E-2 9.65E-2 0.0 0.0 0.0 +dft:total 1 1 1 9.10E-2 9.62E-2 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F T T F 0.000000 0.720000 + 29 F F F F T 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 T T F F F 1.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M05 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + M05 metaGGA Exchange Functional 0.720 + M05 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 12.8 + Time prior to 1st pass: 12.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5156908595 -5.45D+01 3.22D-02 1.30D-01 12.8 + 2.93D-03 4.58D-03 + d= 0,ls=0.0,diis 2 -54.5572791566 -4.16D-02 8.73D-03 2.07D-02 12.8 + 6.99D-03 2.04D-02 + d= 0,ls=0.0,diis 3 -54.5678806786 -1.06D-02 7.07D-04 8.79D-05 12.8 + 1.77D-03 1.84D-04 + d= 0,ls=0.0,diis 4 -54.5680086412 -1.28D-04 1.25D-04 2.80D-06 12.8 + 1.97D-04 1.82D-06 + d= 0,ls=0.0,diis 5 -54.5680105970 -1.96D-06 3.15D-06 2.98D-09 12.8 + 4.89D-06 1.87D-09 + d= 0,ls=0.0,diis 6 -54.5680105982 -1.22D-09 3.49D-07 4.09D-11 12.9 + 2.17D-07 9.26D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.568010598200 + One electron energy = -73.978002855604 + Coulomb energy = 26.169395134350 + Exchange-Corr. energy = -6.759402876946 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999451189 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.446461D+01 + MO Center= 2.5D-17, 2.9D-17, 1.3D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999948 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.374894D-01 + MO Center= 2.2D-14, 2.2D-14, 2.2D-14, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.610883 1 N s 3 0.453037 1 N s + 1 -0.251711 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.649893D-01 + MO Center= -1.3D-14, 1.8D-15, 7.0D-15, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.754846 1 N px 7 0.317662 1 N px + 6 -0.237709 1 N pz + + Vector 4 Occ=1.000000D+00 E=-3.649893D-01 + MO Center= -3.7D-15, -2.5D-14, -2.0D-14, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.605604 1 N py 6 0.492384 1 N pz + 8 0.254856 1 N py 9 0.207210 1 N pz + + Vector 5 Occ=1.000000D+00 E=-3.649893D-01 + MO Center= 4.6D-16, 7.2D-15, -3.2D-15, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.572776 1 N pz 5 -0.509452 1 N py + 9 0.241041 1 N pz 8 -0.214393 1 N py + 4 0.198510 1 N px + + Vector 6 Occ=0.000000D+00 E= 4.580930D-01 + MO Center= 2.9D-14, -7.4D-15, -1.3D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.982517 1 N px 4 -0.745432 1 N px + 9 -0.439312 1 N pz 6 0.333304 1 N pz + 8 -0.239791 1 N py 5 0.181929 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.580930D-01 + MO Center= 8.1D-14, 1.6D-13, 9.5D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.865773 1 N py 5 -0.656859 1 N py + 9 0.519239 1 N pz 7 0.443466 1 N px + 6 -0.393944 1 N pz 4 -0.336456 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.580930D-01 + MO Center= 1.1D-14, -3.0D-14, 4.0D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.867889 1 N pz 6 -0.658463 1 N pz + 8 -0.639352 1 N py 5 0.485074 1 N py + 7 0.232019 1 N px 4 -0.176032 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.563898D-01 + MO Center= -1.2D-13, -1.2D-13, -1.2D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.002971 1 N s 2 -1.266268 1 N s + 10 -0.320648 1 N dxx 13 -0.320648 1 N dyy + 15 -0.320648 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.452474D+00 + MO Center= -5.9D-16, -4.5D-16, -2.8D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.992438 1 N dzz 10 -0.516185 1 N dxx + 13 -0.476253 1 N dyy 14 -0.205731 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.452474D+00 + MO Center= -2.5D-15, -1.7D-15, -2.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.774832 1 N dyy 10 0.733539 1 N dxx + 11 -0.635311 1 N dxy 12 0.452896 1 N dxz + 14 0.333113 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.452474D+00 + MO Center= -1.5D-15, -3.0D-15, -2.7D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.351970 1 N dyz 12 0.916896 1 N dxz + 10 -0.319811 1 N dxx 13 0.225498 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.452474D+00 + MO Center= -1.7D-15, -2.3D-15, -1.3D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.396802 1 N dxy 12 0.802806 1 N dxz + 14 -0.451696 1 N dyz 10 0.226930 1 N dxx + 13 -0.220615 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.452474D+00 + MO Center= -7.3D-16, 4.0D-16, -7.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.144161 1 N dxz 14 -0.902696 1 N dyz + 11 -0.798244 1 N dxy 13 0.270734 1 N dyy + 10 -0.204200 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 2.796338D+00 + MO Center= 1.9D-16, 1.0D-16, 1.5D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.642343 1 N s 10 -1.265458 1 N dxx + 13 -1.265458 1 N dyy 15 -1.265458 1 N dzz + 2 1.209489 1 N s 1 -0.434478 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.442820D+01 + MO Center= 3.2D-17, 3.2D-17, 2.9D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001600 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.262197D-01 + MO Center= 1.8D-14, 1.8D-14, 1.8D-14, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.600126 1 N s 2 0.508769 1 N s + 1 -0.243687 1 N s + + Vector 3 Occ=0.000000D+00 E=-9.190283D-02 + MO Center= -1.8D-14, -1.3D-14, -1.4D-14, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.420198 1 N px 7 0.346367 1 N px + 6 0.343478 1 N pz 5 0.325302 1 N py + 9 0.283128 1 N pz 8 0.268145 1 N py + + Vector 4 Occ=0.000000D+00 E=-9.190283D-02 + MO Center= 6.4D-15, 2.8D-15, 1.6D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.462392 1 N px 6 -0.390134 1 N pz + 7 0.381148 1 N px 9 -0.321586 1 N pz + 5 -0.185347 1 N py 8 -0.152781 1 N py + + Vector 5 Occ=0.000000D+00 E=-9.190283D-02 + MO Center= 4.0D-15, 2.6D-15, 4.7D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.510088 1 N py 8 0.420464 1 N py + 6 -0.360809 1 N pz 9 -0.297413 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.363579D-01 + MO Center= 2.7D-13, -4.3D-14, 5.8D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.991310 1 N px 4 0.929055 1 N px + 9 -0.215480 1 N pz 6 0.201948 1 N pz + 8 0.160364 1 N py 5 -0.150293 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.363579D-01 + MO Center= -1.9D-14, 2.5D-13, 2.7D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.755785 1 N pz 6 -0.708321 1 N pz + 8 0.693483 1 N py 5 -0.649931 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.363579D-01 + MO Center= 2.3D-14, 6.5D-14, -5.8D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.740411 1 N py 5 0.693912 1 N py + 9 0.661212 1 N pz 6 -0.619687 1 N pz + 7 -0.263503 1 N px 4 0.246955 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.739529D-01 + MO Center= -2.7D-13, -2.7D-13, -2.7D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.978241 1 N s 2 -1.297533 1 N s + 10 -0.332817 1 N dxx 13 -0.332817 1 N dyy + 15 -0.332817 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.575478D+00 + MO Center= -2.3D-15, -1.5D-15, -5.4D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.948254 1 N dzz 10 -0.583742 1 N dxx + 13 -0.364512 1 N dyy 14 0.360078 1 N dyz + 12 0.345284 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.575478D+00 + MO Center= -1.7D-15, -5.0D-15, -1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.899128 1 N dyy 10 -0.677281 1 N dxx + 12 0.519285 1 N dxz 14 0.306967 1 N dyz + 15 -0.221847 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.575478D+00 + MO Center= -8.6D-17, -3.5D-16, -3.9D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.259660 1 N dyz 12 1.179759 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.575478D+00 + MO Center= -5.1D-15, -2.7D-15, -3.2D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.080191 1 N dxz 14 1.077816 1 N dyz + 10 0.436626 1 N dxx 11 0.314886 1 N dxy + 13 -0.228568 1 N dyy 15 -0.208058 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.575478D+00 + MO Center= -3.1D-15, -3.2D-15, 8.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.700149 1 N dxy 12 -0.229082 1 N dxz + 14 -0.166385 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.860262D+00 + MO Center= 3.1D-16, 3.2D-16, 3.3D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.625058 1 N s 10 -1.262328 1 N dxx + 13 -1.262328 1 N dyy 15 -1.262328 1 N dzz + 2 1.223531 1 N s 1 -0.433882 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 10 + overlap 1.000 0.997 0.858 0.830 0.956 0.798 0.843 0.857 0.997 0.917 + + + alpha 11 12 13 14 15 + beta 11 13 14 12 15 + overlap 0.702 0.684 0.743 0.796 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7559 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.60E-4 2.62E-4 2.65E-4 4.41E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.85E-2 1.90E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 6 6 6 9.10E-2 9.37E-2 9.60E-2 9.63E-2 9.63E-2 9.63E-2 1.61E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 2.40E-2 2.70E-2 3.10E-2 2.61E-2 2.68E-2 2.80E-2 4.66E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.40E-2 1.72E-2 2.10E-2 1.74E-2 1.79E-2 1.86E-2 3.11E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 4.00E-3 5.75E-3 7.00E-3 7.07E-3 7.34E-3 7.65E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 36 51 60 1.90E-2 1.95E-2 2.00E-2 1.96E-2 2.03E-2 2.12E-2 3.54E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.19E-4 6.21E-4 6.22E-4 4.78E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.29E-5 4.51E-5 4.72E-5 7.87E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.07E-3 1.07E-3 1.07E-3 8.95E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 3.80E-3 3.80E-3 3.80E-3 6.34E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 9.10E-2 9.40E-2 9.60E-2 9.70E-2 9.70E-2 9.70E-2 1.62E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.00E-3 2.00E-3 2.26E-3 2.33E-3 2.35E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 2.75E-3 5.00E-3 5.02E-3 5.04E-3 5.04E-3 5.04E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.560000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F T T F 0.000000 0.440000 + 30 F F F F T 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 T T F F F 1.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M05-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.560 + M05-2X metaGGA Exchange Functional 0.440 + M05-2X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 12.9 + Time prior to 1st pass: 12.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5459117016 -5.45D+01 2.68D-02 1.14D-01 12.9 + 7.74D-03 1.85D-02 + d= 0,ls=0.0,diis 2 -54.5878703674 -4.20D-02 5.53D-03 1.38D-02 12.9 + 6.38D-03 1.48D-02 + d= 0,ls=0.0,diis 3 -54.5936491492 -5.78D-03 9.83D-04 1.28D-04 12.9 + 6.24D-04 6.13D-05 + d= 0,ls=0.0,diis 4 -54.5937356486 -8.65D-05 5.26D-05 1.14D-06 13.0 + 9.52D-05 2.54D-06 + d= 0,ls=0.0,diis 5 -54.5937363992 -7.51D-07 9.94D-07 1.54D-10 13.0 + 4.60D-07 6.41D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.593736399222 + One electron energy = -73.916135280935 + Coulomb energy = 26.094581115537 + Exchange-Corr. energy = -6.772182233825 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999433621 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.489642D+01 + MO Center= 1.2D-16, 1.2D-16, 9.4D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000428 1 N s + + Vector 2 Occ=1.000000D+00 E=-9.222405D-01 + MO Center= 1.1D-13, 1.1D-13, 1.1D-13, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.587538 1 N s 3 0.503125 1 N s + 1 -0.251697 1 N s + + Vector 3 Occ=1.000000D+00 E=-4.416657D-01 + MO Center= -1.3D-13, -1.2D-13, -7.6D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.512708 1 N px 5 0.497956 1 N py + 6 0.330939 1 N pz 7 0.220531 1 N px + 8 0.214186 1 N py + + Vector 4 Occ=1.000000D+00 E=-4.416657D-01 + MO Center= 9.4D-15, 3.2D-14, 8.8D-15, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.603004 1 N py 6 -0.368432 1 N pz + 4 -0.347842 1 N px 8 0.259371 1 N py + 9 -0.158474 1 N pz + + Vector 5 Occ=1.000000D+00 E=-4.416657D-01 + MO Center= 4.0D-14, 1.3D-14, -1.1D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.612444 1 N pz 4 -0.486300 1 N px + 9 0.263431 1 N pz 7 -0.209172 1 N px + + Vector 6 Occ=0.000000D+00 E= 4.975509D-01 + MO Center= 2.7D-13, -1.1D-13, 1.1D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.027699 1 N px 4 -0.784621 1 N px + 8 -0.392082 1 N py 5 0.299344 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.975509D-01 + MO Center= 1.8D-13, 5.4D-13, 5.0D-13, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.784722 1 N py 9 0.724882 1 N pz + 5 -0.599115 1 N py 6 -0.553429 1 N pz + 7 0.266201 1 N px 4 -0.203238 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.975509D-01 + MO Center= 1.3D-14, 3.2D-14, -4.3D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.827308 1 N pz 8 -0.665273 1 N py + 6 -0.631628 1 N pz 5 0.507919 1 N py + 7 -0.291682 1 N px 4 0.222691 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.947783D-01 + MO Center= -4.5D-13, -4.5D-13, -4.6D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.968868 1 N s 2 -1.296519 1 N s + 10 -0.302691 1 N dxx 13 -0.302691 1 N dyy + 15 -0.302691 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.497324D+00 + MO Center= -8.4D-15, -3.7D-15, -2.1D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.975119 1 N dzz 10 -0.646383 1 N dxx + 13 -0.328736 1 N dyy 14 0.164023 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.497324D+00 + MO Center= -2.7D-15, -2.2D-14, -1.7D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.404750 1 N dyz 13 0.569260 1 N dyy + 10 -0.381022 1 N dxx 15 -0.188238 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.497324D+00 + MO Center= -1.3D-14, -1.2D-14, 6.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.920901 1 N dyz 13 -0.679179 1 N dyy + 10 0.576777 1 N dxx 11 -0.573865 1 N dxy + 12 0.462315 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.497324D+00 + MO Center= -9.5D-15, 3.4D-15, -1.7D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.434106 1 N dxz 11 -0.682120 1 N dxy + 10 -0.317363 1 N dxx 13 0.305318 1 N dyy + 14 -0.299807 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.497324D+00 + MO Center= -1.8D-14, -1.9D-14, -1.3D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.484604 1 N dxy 12 0.833055 1 N dxz + 14 0.248657 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.767971D+00 + MO Center= 3.6D-15, 3.6D-15, 3.6D-15, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.668787 1 N s 10 -1.269927 1 N dxx + 13 -1.269927 1 N dyy 15 -1.269927 1 N dzz + 2 1.188831 1 N s 1 -0.432275 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.484709D+01 + MO Center= 3.4D-17, 4.2D-17, 2.7D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001321 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.907909D-01 + MO Center= -9.9D-14, -9.9D-14, -9.9D-14, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.622587 1 N s 2 0.521399 1 N s + 1 -0.248337 1 N s + + Vector 3 Occ=0.000000D+00 E=-4.379201D-02 + MO Center= 3.8D-14, -9.8D-15, -1.1D-14, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.526771 1 N px 7 0.507245 1 N px + 6 -0.194039 1 N pz 9 -0.186847 1 N pz + 5 -0.178066 1 N py 8 -0.171466 1 N py + + Vector 4 Occ=0.000000D+00 E=-4.379201D-02 + MO Center= 3.0D-15, -8.8D-15, 1.4D-14, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.434223 1 N pz 9 -0.418128 1 N pz + 5 0.397032 1 N py 8 0.382315 1 N py + + Vector 5 Occ=0.000000D+00 E=-4.379201D-02 + MO Center= 1.2D-13, 1.8D-13, 1.6D-13, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.396869 1 N py 8 0.382158 1 N py + 6 0.347341 1 N pz 9 0.334466 1 N pz + 4 0.262099 1 N px 7 0.252384 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.558549D-01 + MO Center= 2.7D-13, -5.7D-14, 3.6D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.797337 1 N pz 6 0.787266 1 N pz + 7 -0.594631 1 N px 4 0.587120 1 N px + + Vector 7 Occ=0.000000D+00 E= 5.558549D-01 + MO Center= -6.7D-14, 3.6D-13, 1.1D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.946498 1 N py 5 0.934542 1 N py + 9 -0.280537 1 N pz 6 0.276993 1 N pz + 7 0.175239 1 N px 4 -0.173025 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.558549D-01 + MO Center= 1.6D-13, 6.1D-14, -1.1D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.788019 1 N px 4 0.778065 1 N px + 9 0.539277 1 N pz 6 -0.532465 1 N pz + 8 -0.305736 1 N py 5 0.301874 1 N py + + Vector 9 Occ=0.000000D+00 E= 5.994647D-01 + MO Center= -4.1D-13, -4.1D-13, -4.1D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.986674 1 N s 2 -1.291225 1 N s + 10 -0.340123 1 N dxx 13 -0.340123 1 N dyy + 15 -0.340123 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.644156D+00 + MO Center= -4.1D-16, -2.4D-15, -1.6D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.905226 1 N dxy 13 -0.750169 1 N dyy + 14 -0.526984 1 N dyz 12 0.446454 1 N dxz + 15 0.436875 1 N dzz 10 0.313293 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.644156D+00 + MO Center= -2.0D-15, -2.5D-15, -2.1D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.130995 1 N dxy 13 0.611397 1 N dyy + 12 0.569392 1 N dxz 10 -0.566065 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.644156D+00 + MO Center= -1.6D-15, -1.4D-15, -3.1D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.876659 1 N dzz 10 -0.681178 1 N dxx + 14 0.573028 1 N dyz 12 -0.280675 1 N dxz + 11 -0.226645 1 N dxy 13 -0.195480 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.644156D+00 + MO Center= -1.5D-15, -1.3D-15, -1.8D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.496644 1 N dyz 11 0.628255 1 N dxy + 10 0.342138 1 N dxx 15 -0.193043 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.644156D+00 + MO Center= -2.7D-15, -2.1D-16, -9.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.544489 1 N dxz 11 -0.674792 1 N dxy + 14 0.387197 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.849112D+00 + MO Center= -1.6D-15, -1.6D-15, -1.6D-15, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.606218 1 N s 10 -1.260175 1 N dxx + 13 -1.260175 1 N dyy 15 -1.260175 1 N dzz + 2 1.224889 1 N s 1 -0.432138 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 12 + overlap 1.000 0.998 0.941 0.860 0.825 0.618 0.796 0.778 0.998 0.952 + + + alpha 11 12 13 14 15 + beta 10 11 14 11 15 + overlap 0.694 0.646 0.838 0.641 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7532 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.16E-4 2.20E-4 2.23E-4 4.46E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.87E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.80E-2 7.95E-2 8.10E-2 8.06E-2 8.06E-2 8.06E-2 1.61E-2 0.0 0.0 0.0 +dft:xcrho 25 42 55 2.00E-2 2.17E-2 2.30E-2 2.19E-2 2.23E-2 2.33E-2 4.23E-4 0.0 0.0 0.0 +dft:tabcd 25 42 55 1.50E-2 1.57E-2 1.70E-2 1.46E-2 1.51E-2 1.55E-2 2.83E-4 0.0 0.0 0.0 +dft:ebf 25 42 55 4.00E-3 5.75E-3 7.00E-3 5.96E-3 6.14E-3 6.32E-3 1.15E-4 0.0 0.0 0.0 +dft:excf 25 42 55 1.60E-2 1.67E-2 1.90E-2 1.62E-2 1.69E-2 1.77E-2 3.21E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.54E-4 5.56E-4 5.59E-4 5.08E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.80E-5 4.05E-5 8.11E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.97E-4 8.97E-4 8.98E-4 8.98E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 3.18E-3 3.18E-3 3.18E-3 6.37E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.80E-2 7.95E-2 8.10E-2 8.11E-2 8.11E-2 8.11E-2 1.62E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.50E-3 2.00E-3 1.90E-3 1.96E-3 1.99E-3 2.61E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 3.50E-3 5.00E-3 4.99E-3 5.01E-3 5.02E-3 5.02E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.270000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F T 0.000000 0.000000 + 36 F F T T F 0.000000 1.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 T T F F F 1.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Method XC Functional + Hartree-Fock (Exact) Exchange 0.270 + M06 Exchange Functional 1.000 + M06 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 13.0 + Time prior to 1st pass: 13.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5154926241 -5.45D+01 3.26D-02 1.35D-01 13.0 + 1.20D-03 1.19D-03 + d= 0,ls=0.0,diis 2 -54.5544666336 -3.90D-02 9.46D-03 2.32D-02 13.0 + 6.51D-03 1.97D-02 + d= 0,ls=0.0,diis 3 -54.5660501856 -1.16D-02 5.75D-04 6.37D-05 13.1 + 1.80D-03 2.40D-04 + d= 0,ls=0.0,diis 4 -54.5661969486 -1.47D-04 1.77D-04 3.50D-06 13.1 + 5.34D-04 1.27D-05 + d= 0,ls=0.0,diis 5 -54.5662050648 -8.12D-06 6.43D-06 8.53D-09 13.1 + 3.22D-06 1.07D-08 + d= 0,ls=0.0,diis 6 -54.5662050687 -3.87D-09 1.70D-07 8.63D-12 13.1 + 4.75D-07 1.65D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.566205068693 + One electron energy = -73.961299873810 + Coulomb energy = 26.148536150456 + Exchange-Corr. energy = -6.753441345339 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999447652 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.450576D+01 + MO Center= 2.8D-17, 2.0D-17, 2.8D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999332 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.309321D-01 + MO Center= 1.5D-14, 1.5D-14, 1.5D-14, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.607884 1 N s 3 0.466972 1 N s + 1 -0.253289 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.671731D-01 + MO Center= -1.6D-14, -1.3D-14, -1.0D-14, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.556621 1 N px 5 0.435241 1 N py + 6 0.355782 1 N pz 7 0.235152 1 N px + 8 0.183874 1 N py 9 0.150305 1 N pz + + Vector 4 Occ=1.000000D+00 E=-3.671731D-01 + MO Center= 3.3D-15, -8.4D-16, -2.6D-15, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.540240 1 N pz 4 0.528371 1 N px + 5 -0.234110 1 N py 9 -0.228232 1 N pz + 7 0.223218 1 N px + + Vector 5 Occ=1.000000D+00 E=-3.671731D-01 + MO Center= 3.2D-16, 8.6D-16, 1.6D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.617738 1 N py 6 -0.455414 1 N pz + 8 0.260972 1 N py 4 -0.191938 1 N px + 9 -0.192396 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.393713D-01 + MO Center= 1.8D-13, 7.4D-14, -1.2D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.017054 1 N px 4 -0.772492 1 N px + 8 0.419421 1 N py 5 -0.318566 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.393713D-01 + MO Center= -4.7D-14, 1.3D-13, 9.3D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.856773 1 N py 5 -0.650752 1 N py + 9 0.620105 1 N pz 6 -0.470994 1 N pz + 7 -0.310788 1 N px 4 0.236055 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.393713D-01 + MO Center= 2.4D-14, -4.6D-14, 7.5D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.908726 1 N pz 6 -0.690212 1 N pz + 8 -0.552454 1 N py 5 0.419610 1 N py + 7 0.290159 1 N px 4 -0.220387 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.292620D-01 + MO Center= -1.6D-13, -1.6D-13, -1.6D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.007829 1 N s 2 -1.263973 1 N s + 10 -0.326166 1 N dxx 13 -0.326166 1 N dyy + 15 -0.326166 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.457212D+00 + MO Center= -7.1D-18, -8.6D-17, -3.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.914387 1 N dzz 13 -0.664113 1 N dyy + 14 0.542680 1 N dyz 10 -0.250274 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.457212D+00 + MO Center= -1.7D-16, -9.4D-17, 6.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.870240 1 N dxx 11 -0.777845 1 N dxy + 13 -0.571591 1 N dyy 15 -0.298648 1 N dzz + 14 0.195851 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.457212D+00 + MO Center= 6.7D-17, -4.1D-16, -3.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.439310 1 N dyz 12 -0.781019 1 N dxz + 13 0.282656 1 N dyy 15 -0.251879 1 N dzz + 11 0.172704 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.457212D+00 + MO Center= -2.1D-16, -7.0D-17, -3.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.524177 1 N dxz 14 0.767121 1 N dyz + 11 -0.193501 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.457212D+00 + MO Center= -6.3D-16, -1.5D-16, -6.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.519337 1 N dxy 10 0.421867 1 N dxx + 13 -0.369464 1 N dyy 12 0.223871 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.804531D+00 + MO Center= -1.3D-15, -1.3D-15, -1.3D-15, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.632483 1 N s 10 -1.264087 1 N dxx + 13 -1.264087 1 N dyy 15 -1.264087 1 N dzz + 2 1.213388 1 N s 1 -0.435005 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.444923D+01 + MO Center= 9.3D-17, 1.1D-16, 8.6D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001881 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.250501D-01 + MO Center= 4.0D-14, 4.0D-14, 4.0D-14, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.574723 1 N s 2 0.504449 1 N s + 1 -0.240042 1 N s + + Vector 3 Occ=0.000000D+00 E=-8.377419D-02 + MO Center= 2.4D-15, 4.1D-15, 1.1D-14, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.470724 1 N pz 9 0.403599 1 N pz + 4 -0.361712 1 N px 7 -0.310132 1 N px + 5 -0.185047 1 N py 8 -0.158659 1 N py + + Vector 4 Occ=0.000000D+00 E=-8.377419D-02 + MO Center= -5.4D-14, -2.4D-14, -5.2D-14, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.421615 1 N px 6 0.406281 1 N pz + 7 0.361493 1 N px 9 0.348346 1 N pz + 5 0.209369 1 N py 8 0.179513 1 N py + + Vector 5 Occ=0.000000D+00 E=-8.377419D-02 + MO Center= 1.7D-14, -1.5D-14, 6.0D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.555501 1 N py 8 0.476287 1 N py + 4 -0.279400 1 N px 7 -0.239558 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.610660D-01 + MO Center= 2.3D-13, -3.2D-14, -9.0D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.941115 1 N px 4 0.893700 1 N px + 9 0.373969 1 N pz 6 -0.355128 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.610660D-01 + MO Center= 3.6D-13, 3.9D-13, 7.6D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.837973 1 N pz 6 0.795755 1 N pz + 8 -0.431360 1 N py 5 0.409628 1 N py + 7 -0.392887 1 N px 4 0.373093 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.610660D-01 + MO Center= -1.2D-14, 2.1D-13, -1.0D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.916231 1 N py 5 0.870070 1 N py + 9 0.447860 1 N pz 6 -0.425296 1 N pz + + Vector 9 Occ=0.000000D+00 E= 5.874082D-01 + MO Center= -5.6D-13, -5.6D-13, -5.6D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.982892 1 N s 2 -1.293688 1 N s + 10 -0.334015 1 N dxx 13 -0.334015 1 N dyy + 15 -0.334015 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.568469D+00 + MO Center= -1.1D-15, -3.4D-15, -6.3D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.908442 1 N dzz 13 -0.565598 1 N dyy + 12 -0.543905 1 N dxz 14 -0.404889 1 N dyz + 10 -0.342844 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.568469D+00 + MO Center= -4.2D-15, 7.5D-17, -7.2D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.560723 1 N dxz 14 -0.439070 1 N dyz + 11 0.396544 1 N dxy 15 0.266534 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.568469D+00 + MO Center= -2.8D-15, -7.9D-15, -3.4D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.217077 1 N dyz 11 -0.817791 1 N dxy + 10 -0.479175 1 N dxx 12 0.393793 1 N dxz + 15 0.278455 1 N dzz 13 0.200720 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.568469D+00 + MO Center= -6.3D-15, -4.2D-15, 7.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.794103 1 N dxx 13 -0.776056 1 N dyy + 14 0.485264 1 N dyz 11 -0.459921 1 N dxy + 12 0.294307 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.568469D+00 + MO Center= -5.1D-15, -4.3D-15, -4.1D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.395575 1 N dxy 14 0.962562 1 N dyz + 12 -0.163156 1 N dxz 15 0.160718 1 N dzz + 13 -0.154071 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.957600D+00 + MO Center= 4.1D-15, 4.1D-15, 4.1D-15, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.628563 1 N s 10 -1.262032 1 N dxx + 13 -1.262032 1 N dyy 15 -1.262032 1 N dzz + 2 1.229375 1 N s 1 -0.435467 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 10 + overlap 1.000 0.998 0.940 0.803 0.789 0.810 0.670 0.810 0.998 0.809 + + + alpha 11 12 13 14 15 + beta 13 11 11 14 15 + overlap 0.901 0.658 0.632 0.752 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7546 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 2.68E-4 2.70E-4 2.72E-4 4.53E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.12 0.12 0.12 0.12 0.12 0.12 2.04E-2 0.0 0.0 0.0 +dft:xcrho 42 51 60 2.50E-2 2.75E-2 2.90E-2 2.60E-2 2.68E-2 2.79E-2 4.66E-4 0.0 0.0 0.0 +dft:tabcd 42 51 60 1.70E-2 1.87E-2 2.00E-2 1.75E-2 1.82E-2 1.97E-2 3.28E-4 0.0 0.0 0.0 +dft:ebf 42 51 60 5.00E-3 7.50E-3 9.00E-3 7.21E-3 7.35E-3 7.54E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 42 51 60 4.30E-2 4.35E-2 4.40E-2 4.21E-2 4.39E-2 4.57E-2 7.62E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 6.78E-4 6.80E-4 6.83E-4 5.25E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.39E-5 4.57E-5 4.70E-5 7.83E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 1.37E-3 1.37E-3 1.37E-3 1.14E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 4.10E-3 4.10E-3 4.10E-3 6.83E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.12 0.12 0.12 0.12 0.12 0.12 2.05E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.25E-3 3.00E-3 2.47E-3 2.57E-3 2.63E-3 2.89E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 4.75E-3 5.00E-3 5.14E-3 5.16E-3 5.17E-3 5.17E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.15 0.15 0.15 0.16 0.16 0.16 0.16 0.0 0.0 0.0 +dft:total 1 1 1 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 T T F F F 1.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F T 0.000000 0.000000 + 34 F F T T F 0.000000 1.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-L Method XC Functional + M06-L Exchange Functional 1.000 + M06-L Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 13.2 + Time prior to 1st pass: 13.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5359757765 -5.45D+01 3.37D-02 1.16D-01 13.2 + 3.25D-03 3.49D-03 + d= 0,ls=0.0,diis 2 -54.5708915479 -3.49D-02 1.01D-02 2.74D-02 13.2 + 7.17D-03 2.29D-02 + d= 0,ls=0.0,diis 3 -54.5844635789 -1.36D-02 4.11D-04 5.35D-05 13.2 + 1.46D-03 2.10D-04 + d= 0,ls=0.0,diis 4 -54.5845436643 -8.01D-05 1.81D-04 6.65D-06 13.2 + 6.57D-06 6.73D-07 + d= 0,ls=0.0,diis 5 -54.5845462862 -2.62D-06 1.76D-06 1.01D-09 13.3 + 4.15D-06 4.97D-09 + d= 0,ls=0.0,diis 6 -54.5845462872 -9.45D-10 1.64D-07 9.13D-12 13.3 + 4.05D-07 4.04D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.584546287180 + One electron energy = -73.948402515326 + Coulomb energy = 26.139259659301 + Exchange-Corr. energy = -6.775403431154 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999440451 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.428673D+01 + MO Center= -1.1D-16, -1.1D-16, -1.1D-16, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000086 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.957768D-01 + MO Center= -6.8D-14, -6.7D-14, -6.8D-14, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.622482 1 N s 3 0.454722 1 N s + 1 -0.254616 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.211314D-01 + MO Center= 4.6D-14, 1.0D-15, -3.0D-14, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.733657 1 N px 7 0.312741 1 N px + 6 -0.248188 1 N pz 5 0.152497 1 N py + + Vector 4 Occ=1.000000D+00 E=-3.211314D-01 + MO Center= 1.9D-14, 1.2D-14, 9.1D-14, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.740563 1 N pz 9 0.315685 1 N pz + 4 0.215636 1 N px 5 0.167846 1 N py + + Vector 5 Occ=1.000000D+00 E=-3.211314D-01 + MO Center= -2.1D-14, 3.0D-14, -1.7D-14, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.756094 1 N py 8 0.322305 1 N py + 4 -0.195841 1 N px + + Vector 6 Occ=0.000000D+00 E= 4.300089D-01 + MO Center= -3.3D-13, 3.4D-14, -4.4D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.086160 1 N px 4 -0.827109 1 N px + + Vector 7 Occ=0.000000D+00 E= 4.300089D-01 + MO Center= 3.7D-14, -1.4D-13, -3.6D-13, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.023265 1 N pz 6 -0.779215 1 N pz + 8 0.395646 1 N py 5 -0.301284 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.300089D-01 + MO Center= -3.2D-14, -2.2D-13, 8.2D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.022378 1 N py 5 -0.778540 1 N py + 9 -0.380173 1 N pz 6 0.289501 1 N pz + 7 0.154478 1 N px + + Vector 9 Occ=0.000000D+00 E= 4.858764D-01 + MO Center= 3.2D-13, 3.2D-13, 3.2D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.988455 1 N s 2 -1.275739 1 N s + 10 -0.308147 1 N dxx 13 -0.308147 1 N dyy + 15 -0.308147 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.430564D+00 + MO Center= 7.3D-16, 6.0D-15, 1.4D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.884883 1 N dzz 14 0.765743 1 N dyz + 13 -0.506155 1 N dyy 10 -0.378728 1 N dxx + 11 0.201241 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.430564D+00 + MO Center= 2.5D-15, 3.8D-15, 1.0D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.227438 1 N dxz 11 0.833835 1 N dxy + 14 -0.799339 1 N dyz 13 -0.200334 1 N dyy + 15 0.198619 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.430564D+00 + MO Center= 7.1D-15, 7.9D-15, 7.2D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.293814 1 N dyz 12 0.976713 1 N dxz + 15 -0.347336 1 N dzz 10 0.222173 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.430564D+00 + MO Center= 1.2D-14, 9.9D-15, 2.9D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.164796 1 N dxy 13 0.649592 1 N dyy + 10 -0.532538 1 N dxx 12 -0.375095 1 N dxz + 14 0.253015 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.430564D+00 + MO Center= 1.0D-14, 4.7D-15, -2.4D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.952224 1 N dxy 10 0.723605 1 N dxx + 12 -0.625208 1 N dxz 13 -0.515788 1 N dyy + 15 -0.207818 1 N dzz 14 0.191636 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.841105D+00 + MO Center= -3.9D-15, -3.9D-15, -3.9D-15, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.659421 1 N s 10 -1.268599 1 N dxx + 13 -1.268599 1 N dyy 15 -1.268599 1 N dzz + 2 1.193517 1 N s 1 -0.432129 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.421809D+01 + MO Center= 3.6D-16, 3.5D-16, 3.6D-16, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.003485 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.662965D-01 + MO Center= 7.3D-14, 7.3D-14, 7.3D-14, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.610198 1 N s 2 0.491636 1 N s + 1 -0.239973 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.205801D-01 + MO Center= -1.2D-13, 9.7D-15, 1.3D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.626831 1 N px 7 0.524967 1 N px + + Vector 4 Occ=0.000000D+00 E=-1.205801D-01 + MO Center= 8.9D-15, -5.0D-14, 3.7D-14, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.574836 1 N py 8 0.481422 1 N py + 6 -0.253329 1 N pz 9 -0.212162 1 N pz + + Vector 5 Occ=0.000000D+00 E=-1.205801D-01 + MO Center= 2.1D-14, -5.2D-14, -1.3D-13, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.573368 1 N pz 9 0.480193 1 N pz + 5 0.253732 1 N py 8 0.212499 1 N py + + Vector 6 Occ=0.000000D+00 E= 5.475938D-01 + MO Center= 1.7D-12, 9.5D-13, 7.0D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.840430 1 N px 4 0.791841 1 N px + 8 -0.472845 1 N py 5 0.445507 1 N py + 9 -0.346472 1 N pz 6 0.326440 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.475938D-01 + MO Center= -3.3D-13, 1.0D-13, 6.6D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.908112 1 N pz 6 0.855610 1 N pz + 7 0.453385 1 N px 4 -0.427173 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.475938D-01 + MO Center= -9.1D-14, 2.2D-13, -7.9D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.898134 1 N py 5 0.846208 1 N py + 7 0.371573 1 N px 4 -0.350090 1 N px + 9 0.324403 1 N pz 6 -0.305647 1 N pz + + Vector 9 Occ=0.000000D+00 E= 5.812802D-01 + MO Center= -1.2D-12, -1.2D-12, -1.2D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.982780 1 N s 2 -1.294458 1 N s + 10 -0.340455 1 N dxx 13 -0.340455 1 N dyy + 15 -0.340455 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.630317D+00 + MO Center= -9.2D-15, -9.7D-15, -3.0D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.155483 1 N dxy 13 -0.694389 1 N dyy + 10 0.518784 1 N dxx 12 0.252882 1 N dxz + 14 0.191340 1 N dyz 15 0.175604 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.630317D+00 + MO Center= -9.8D-15, -1.2D-14, -9.0D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.935596 1 N dxy 14 0.839973 1 N dyz + 10 -0.659073 1 N dxx 13 0.477954 1 N dyy + 15 0.181119 1 N dzz 12 0.166914 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.630317D+00 + MO Center= 3.5D-15, -5.0D-15, -4.2D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.339524 1 N dyz 12 -0.789066 1 N dxz + 11 -0.579198 1 N dxy 13 -0.285841 1 N dyy + 10 0.167740 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.630317D+00 + MO Center= -4.9D-15, -3.3D-15, -1.1D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.937789 1 N dzz 10 -0.517018 1 N dxx + 14 -0.474630 1 N dyz 13 -0.420771 1 N dyy + 12 -0.307386 1 N dxz 11 -0.180641 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.630317D+00 + MO Center= -1.2D-14, -2.7D-15, -6.1D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.480229 1 N dxz 11 -0.649167 1 N dxy + 14 0.488093 1 N dyz 15 0.207274 1 N dzz + 13 -0.175017 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 3.074365D+00 + MO Center= 1.5D-14, 1.5D-14, 1.5D-14, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.615720 1 N s 10 -1.260279 1 N dxx + 13 -1.260279 1 N dyy 15 -1.260279 1 N dzz + 2 1.233713 1 N s 1 -0.431784 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 8 9 13 + overlap 1.000 0.996 0.892 0.909 0.914 0.796 0.898 0.858 0.996 0.702 + + + alpha 11 12 13 14 15 + beta 12 13 11 10 15 + overlap 0.787 0.635 0.840 0.791 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7581 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.65E-4 2.69E-4 2.73E-4 4.54E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.12 0.12 0.12 0.12 0.12 0.12 2.02E-2 0.0 0.0 0.0 +dft:xcrho 36 51 66 2.40E-2 2.55E-2 2.70E-2 2.60E-2 2.68E-2 2.83E-2 4.28E-4 0.0 0.0 0.0 +dft:tabcd 36 51 66 1.70E-2 1.80E-2 1.90E-2 1.75E-2 1.80E-2 1.86E-2 2.82E-4 0.0 0.0 0.0 +dft:ebf 36 51 66 8.00E-3 9.25E-3 1.00E-2 7.12E-3 7.36E-3 7.66E-3 1.16E-4 0.0 0.0 0.0 +dft:excf 36 51 66 3.90E-2 4.35E-2 4.70E-2 4.21E-2 4.39E-2 4.56E-2 6.91E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.19E-4 6.21E-4 6.26E-4 4.81E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.63E-5 4.94E-5 8.23E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.08E-3 1.08E-3 1.08E-3 9.02E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 4.50E-3 5.00E-3 4.01E-3 4.01E-3 4.01E-3 6.69E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.12 0.12 0.12 0.12 0.12 0.12 2.03E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.75E-3 2.00E-3 2.35E-3 2.40E-3 2.44E-3 2.68E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.00E-3 5.00E-3 4.97E-3 4.98E-3 4.99E-3 4.99E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.14 0.15 0.15 0.16 0.16 0.16 0.16 0.0 0.0 0.0 +dft:total 1 1 1 0.15 0.15 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.540000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F T 0.000000 0.000000 + 37 F F T T F 0.000000 1.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 T T F F F 1.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 13.3 + Time prior to 1st pass: 13.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5339109576 -5.45D+01 2.70D-02 1.12D-01 13.3 + 2.59D-03 4.53D-03 + d= 0,ls=0.0,diis 2 -54.5723385541 -3.84D-02 5.75D-03 1.47D-02 13.4 + 6.08D-03 1.44D-02 + d= 0,ls=0.0,diis 3 -54.5786083777 -6.27D-03 9.24D-04 9.84D-05 13.4 + 1.23D-03 3.57D-04 + d= 0,ls=0.0,diis 4 -54.5787575477 -1.49D-04 5.78D-05 4.72D-07 13.4 + 1.50D-04 3.86D-06 + d= 0,ls=0.0,diis 5 -54.5787588464 -1.30D-06 7.84D-06 9.83D-09 13.4 + 2.55D-06 9.03D-10 + d= 0,ls=0.0,diis 6 -54.5787588499 -3.48D-09 5.52D-07 3.88D-11 13.4 + 4.19D-08 2.35D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.578758849913 + One electron energy = -73.924449894375 + Coulomb energy = 26.104350856922 + Exchange-Corr. energy = -6.758659812460 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999427137 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.485305D+01 + MO Center= -4.1D-17, -2.7D-17, -3.4D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000868 1 N s + + Vector 2 Occ=1.000000D+00 E=-9.162487D-01 + MO Center= -2.9D-14, -2.9D-14, -3.0D-14, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.596574 1 N s 3 0.498190 1 N s + 1 -0.252438 1 N s + + Vector 3 Occ=1.000000D+00 E=-4.321535D-01 + MO Center= 3.7D-14, 3.1D-14, 1.0D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.576427 1 N px 5 0.491503 1 N py + 7 0.249526 1 N px 8 0.212764 1 N py + 6 0.211063 1 N pz + + Vector 4 Occ=1.000000D+00 E=-4.321535D-01 + MO Center= -1.1D-14, -7.5D-15, 1.5D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.754348 1 N pz 9 0.326545 1 N pz + 4 -0.206608 1 N px + + Vector 5 Occ=1.000000D+00 E=-4.321535D-01 + MO Center= -6.7D-15, -3.7D-15, -5.6D-15, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.608401 1 N py 4 -0.493392 1 N px + 8 0.263367 1 N py 7 -0.213581 1 N px + + Vector 6 Occ=0.000000D+00 E= 4.936273D-01 + MO Center= -3.3D-14, -1.4D-13, -3.5D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.040720 1 N py 5 -0.796028 1 N py + 9 0.260401 1 N pz 7 0.245137 1 N px + 6 -0.199176 1 N pz 4 -0.187501 1 N px + + Vector 7 Occ=0.000000D+00 E= 4.936273D-01 + MO Center= 1.3D-14, 1.2D-14, -5.7D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.056886 1 N pz 6 -0.808393 1 N pz + 7 -0.221118 1 N px 8 -0.212363 1 N py + 4 0.169129 1 N px 5 0.162432 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.936273D-01 + MO Center= -8.5D-14, 2.4D-14, -1.3D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.049768 1 N px 4 -0.802949 1 N px + 8 -0.287755 1 N py 5 0.220099 1 N py + 9 0.161809 1 N pz + + Vector 9 Occ=0.000000D+00 E= 5.788810D-01 + MO Center= 1.0D-13, 1.0D-13, 1.0D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.975324 1 N s 2 -1.290820 1 N s + 10 -0.305842 1 N dxx 13 -0.305842 1 N dyy + 15 -0.305842 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.504939D+00 + MO Center= 3.4D-15, -7.9D-16, 4.1D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.823031 1 N dyz 15 -0.725139 1 N dzz + 12 -0.719938 1 N dxz 10 0.559032 1 N dxx + 11 0.269148 1 N dxy 13 0.166107 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.504939D+00 + MO Center= 1.3D-16, 7.3D-16, 5.5D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.953111 1 N dyz 12 -0.806624 1 N dxz + 15 0.653602 1 N dzz 10 -0.385357 1 N dxx + 11 0.381623 1 N dxy 13 -0.268245 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.504939D+00 + MO Center= 2.3D-15, 4.3D-15, -1.4D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.430992 1 N dxy 14 -0.873095 1 N dyz + 12 -0.419733 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.504939D+00 + MO Center= 4.3D-15, 5.6D-15, 1.5D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.929769 1 N dyy 10 -0.723637 1 N dxx + 12 -0.311325 1 N dxz 15 -0.206132 1 N dzz + 11 -0.201034 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.504939D+00 + MO Center= 5.9D-15, 6.1D-15, 5.9D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.248178 1 N dxz 11 0.832930 1 N dxy + 14 0.806515 1 N dyz 13 0.177162 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.801399D+00 + MO Center= -1.5D-15, -1.6D-15, -1.5D-15, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.662624 1 N s 10 -1.269167 1 N dxx + 13 -1.269167 1 N dyy 15 -1.269167 1 N dzz + 2 1.190530 1 N s 1 -0.431112 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.480816D+01 + MO Center= 7.8D-18, -2.3D-18, 2.3D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001813 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.898352D-01 + MO Center= 4.5D-14, 4.5D-14, 4.5D-14, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.575507 1 N s 2 0.519600 1 N s + 1 -0.242662 1 N s + + Vector 3 Occ=0.000000D+00 E=-5.119056D-02 + MO Center= -6.9D-16, 6.7D-16, 7.3D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.437718 1 N px 8 -0.415881 1 N py + 4 0.399981 1 N px 5 -0.380027 1 N py + + Vector 4 Occ=0.000000D+00 E=-5.119056D-02 + MO Center= -6.5D-14, -6.6D-14, -6.7D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.353862 1 N pz 8 0.350127 1 N py + 7 0.341872 1 N px 6 0.323355 1 N pz + 5 0.319942 1 N py 4 0.312399 1 N px + + Vector 5 Occ=0.000000D+00 E=-5.119056D-02 + MO Center= -3.4D-16, -5.1D-16, 9.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.489219 1 N pz 6 0.447043 1 N pz + 8 -0.262941 1 N py 5 -0.240273 1 N py + 7 -0.237087 1 N px 4 -0.216647 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.339630D-01 + MO Center= -2.4D-13, -4.7D-14, 9.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.990820 1 N px 7 -0.961221 1 N px + 5 0.197744 1 N py 8 -0.191837 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.339630D-01 + MO Center= -1.2D-14, 4.5D-14, -6.5D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.822310 1 N pz 9 -0.797745 1 N pz + 5 -0.569890 1 N py 8 0.552865 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.339630D-01 + MO Center= 3.5D-14, -2.0D-13, -1.5D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.811472 1 N py 8 -0.787231 1 N py + 6 0.587055 1 N pz 9 -0.569518 1 N pz + + Vector 9 Occ=0.000000D+00 E= 5.561118D-01 + MO Center= 2.3D-13, 2.3D-13, 2.2D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.034596 1 N s 2 -1.252966 1 N s + 10 -0.372408 1 N dxx 13 -0.372408 1 N dyy + 15 -0.372408 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.579206D+00 + MO Center= 1.5D-16, -1.7D-16, 1.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.194179 1 N dyz 12 -0.979724 1 N dxz + 10 -0.410945 1 N dxx 15 0.336497 1 N dzz + 11 -0.196930 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.579206D+00 + MO Center= -8.1D-17, 1.7D-16, -2.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.832685 1 N dxx 15 -0.656368 1 N dzz + 14 0.602365 1 N dyz 11 -0.450705 1 N dxy + 12 -0.351396 1 N dxz 13 -0.176317 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.579206D+00 + MO Center= 8.9D-17, -4.1D-17, 1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.915547 1 N dyy 15 -0.605887 1 N dzz + 12 -0.424719 1 N dxz 14 -0.378991 1 N dyz + 10 -0.309661 1 N dxx 11 -0.271199 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.579206D+00 + MO Center= -1.4D-16, -1.8D-16, -9.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.555550 1 N dxy 14 0.549144 1 N dyz + 15 -0.283585 1 N dzz 13 0.211712 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.579206D+00 + MO Center= -3.2D-16, -1.6D-16, 2.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.310872 1 N dxz 14 0.875157 1 N dyz + 11 -0.514587 1 N dxy 13 0.283410 1 N dyy + 10 -0.191584 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 2.859014D+00 + MO Center= 2.6D-15, 2.6D-15, 2.7D-15, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.563206 1 N s 2 1.264734 1 N s + 10 -1.251249 1 N dxx 13 -1.251249 1 N dyy + 15 -1.251249 1 N dzz 1 -0.435602 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 8 7 6 9 11 + overlap 1.000 0.999 0.905 0.896 0.955 0.838 0.834 0.850 0.997 0.817 + + + alpha 11 12 13 14 15 + beta 10 14 12 14 15 + overlap 0.857 0.664 0.858 0.690 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7525 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.66E-4 2.68E-4 2.70E-4 4.50E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.11 0.11 0.11 0.12 0.12 0.12 1.93E-2 0.0 0.0 0.0 +dft:xcrho 42 51 60 2.30E-2 2.67E-2 3.00E-2 2.64E-2 2.68E-2 2.74E-2 4.56E-4 0.0 0.0 0.0 +dft:tabcd 42 51 60 1.70E-2 1.90E-2 2.10E-2 1.76E-2 1.79E-2 1.85E-2 3.08E-4 0.0 0.0 0.0 +dft:ebf 42 51 60 3.00E-3 5.25E-3 8.00E-3 7.16E-3 7.33E-3 7.70E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 42 51 60 3.60E-2 3.90E-2 4.00E-2 3.87E-2 4.02E-2 4.24E-2 7.07E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.14E-4 6.16E-4 6.16E-4 4.74E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.29E-5 4.49E-5 4.91E-5 8.19E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 2.00E-3 3.00E-3 1.09E-3 1.09E-3 1.09E-3 9.09E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 3.00E-3 4.00E-3 3.82E-3 3.82E-3 3.82E-3 6.37E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.11 0.11 0.11 0.12 0.12 0.12 1.94E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.50E-3 2.00E-3 2.25E-3 2.33E-3 2.36E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 4.25E-3 5.00E-3 5.02E-3 5.03E-3 5.04E-3 5.04E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.14 0.14 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 +dft:total 1 1 1 0.15 0.15 0.15 0.16 0.16 0.16 0.16 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.77D-04s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F T 0.000000 0.000000 + 35 F F T T F 0.000000 1.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 T T F F F 1.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-HF Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + M06-HF Exchange Functional 1.000 + M06-HF Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 13.5 + Time prior to 1st pass: 13.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5399227817 -5.45D+01 2.45D-02 1.25D-01 13.5 + 1.36D-03 6.48D-03 + d= 0,ls=0.0,diis 2 -54.5847074196 -4.48D-02 4.33D-03 1.30D-02 13.5 + 5.38D-03 1.07D-02 + d= 0,ls=0.0,diis 3 -54.5891380208 -4.43D-03 2.07D-03 6.31D-04 13.5 + 2.40D-03 3.97D-04 + d= 0,ls=0.0,diis 4 -54.5896084210 -4.70D-04 1.41D-04 2.85D-06 13.6 + 1.76D-04 2.02D-06 + d= 0,ls=0.0,diis 5 -54.5896103595 -1.94D-06 5.54D-06 1.02D-08 13.6 + 4.15D-06 4.18D-09 + d= 0,ls=0.0,diis 6 -54.5896103624 -2.89D-09 7.23D-07 4.31D-11 13.6 + 8.03D-07 2.42D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.589610362352 + One electron energy = -73.927860687334 + Coulomb energy = 26.107364504449 + Exchange-Corr. energy = -6.769114179467 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999453914 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.534048D+01 + MO Center= 1.8D-17, 2.2D-17, 3.4D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000885 1 N s + + Vector 2 Occ=1.000000D+00 E=-1.005824D+00 + MO Center= 2.4D-14, 2.4D-14, 2.4D-14, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.570864 1 N s 3 0.535864 1 N s + 1 -0.250685 1 N s + + Vector 3 Occ=1.000000D+00 E=-5.278377D-01 + MO Center= -1.5D-14, -1.8D-15, 1.2D-14, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.696387 1 N px 6 -0.315855 1 N pz + 7 0.292404 1 N px 5 0.207319 1 N py + + Vector 4 Occ=1.000000D+00 E=-5.278377D-01 + MO Center= -6.6D-15, -1.7D-14, -3.3D-14, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.667374 1 N pz 5 0.383038 1 N py + 9 0.280222 1 N pz 4 0.188664 1 N px + 8 0.160833 1 N py + + Vector 5 Occ=1.000000D+00 E=-5.278377D-01 + MO Center= 4.4D-15, 2.4D-15, 4.5D-15, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.661817 1 N py 4 -0.327340 1 N px + 6 -0.287310 1 N pz 8 0.277888 1 N py + + Vector 6 Occ=0.000000D+00 E= 5.595304D-01 + MO Center= 3.1D-14, -4.5D-15, -1.3D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.013414 1 N px 4 -0.768380 1 N px + 9 -0.415202 1 N pz 6 0.314810 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.595304D-01 + MO Center= 4.2D-15, -1.5D-14, 1.6D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.800108 1 N pz 8 -0.721512 1 N py + 6 -0.606650 1 N pz 5 0.547057 1 N py + 7 0.235497 1 N px 4 -0.178556 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.595304D-01 + MO Center= 4.3D-14, 9.7D-14, 7.5D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.823906 1 N py 9 0.635331 1 N pz + 5 -0.624693 1 N py 6 -0.481714 1 N pz + 7 0.365712 1 N px 4 -0.277286 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.804765D-01 + MO Center= -7.6D-14, -7.5D-14, -7.4D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.935987 1 N s 2 -1.322734 1 N s + 10 -0.283592 1 N dxx 13 -0.283592 1 N dyy + 15 -0.283592 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.558093D+00 + MO Center= -1.1D-15, -1.9D-15, -4.3D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.962802 1 N dzz 13 -0.636083 1 N dyy + 10 -0.326719 1 N dxx 12 0.287761 1 N dxz + 14 -0.170965 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.558093D+00 + MO Center= -1.8D-15, 1.1D-15, -1.7D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.565807 1 N dxz 11 -0.569635 1 N dxy + 14 -0.331347 1 N dyz 15 -0.185418 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.558093D+00 + MO Center= -3.8D-15, -4.4D-15, -4.6D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.334881 1 N dyz 11 0.895498 1 N dxy + 12 0.629381 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.558093D+00 + MO Center= -4.3D-16, -3.6D-15, -5.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.363140 1 N dxy 14 -1.033620 1 N dyz + 12 0.263289 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.558093D+00 + MO Center= -4.0D-15, -2.7D-15, -4.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.943109 1 N dxx 13 -0.752969 1 N dyy + 15 -0.190140 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.769098D+00 + MO Center= 5.9D-16, 5.3D-16, 5.7D-16, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.696834 1 N s 10 -1.274308 1 N dxx + 13 -1.274308 1 N dyy 15 -1.274308 1 N dzz + 2 1.167888 1 N s 1 -0.430678 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.531801D+01 + MO Center= 1.0D-16, 1.1D-16, 1.1D-16, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001186 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.919622D-01 + MO Center= -2.9D-14, -2.9D-14, -2.9D-14, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.576972 1 N s 2 0.514024 1 N s + 1 -0.241346 1 N s + + Vector 3 Occ=0.000000D+00 E= 8.699069D-04 + MO Center= 6.2D-14, 1.4D-14, 7.0D-14, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.515565 1 N pz 7 0.452428 1 N px + 6 0.342972 1 N pz 4 0.300970 1 N px + + Vector 4 Occ=0.000000D+00 E= 8.699069D-04 + MO Center= 1.0D-14, 5.6D-15, 1.2D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.517053 1 N px 9 -0.455985 1 N pz + 4 0.343962 1 N px 6 -0.303337 1 N pz + + Vector 5 Occ=0.000000D+00 E= 8.699069D-04 + MO Center= 1.3D-15, 5.3D-14, 2.3D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.685734 1 N py 5 0.456174 1 N py + + Vector 6 Occ=0.000000D+00 E= 5.279205D-01 + MO Center= 7.9D-13, 8.0D-13, 8.0D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.060471 1 N s 2 -1.231698 1 N s + 10 -0.394369 1 N dxx 13 -0.394369 1 N dyy + 15 -0.394369 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 5.552426D-01 + MO Center= -1.1D-13, 1.1D-13, -2.7D-14, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.747842 1 N px 5 -0.723936 1 N py + 7 -0.653049 1 N px 8 0.632172 1 N py + 6 0.181895 1 N pz 9 -0.158839 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.552426D-01 + MO Center= -3.5D-13, -2.9D-13, 2.9D-13, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.687134 1 N px 7 -0.600036 1 N px + 5 0.567098 1 N py 6 -0.568052 1 N pz + 8 -0.495215 1 N py 9 0.496048 1 N pz + + Vector 9 Occ=0.000000D+00 E= 5.552426D-01 + MO Center= -3.6D-13, -6.5D-13, -1.1D-12, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.872163 1 N pz 9 -0.761611 1 N pz + 5 0.520340 1 N py 8 -0.454384 1 N py + 4 0.291573 1 N px 7 -0.254614 1 N px + + Vector 10 Occ=0.000000D+00 E= 1.541023D+00 + MO Center= -8.1D-15, -2.4D-15, -3.1D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.974936 1 N dxx 15 -0.598715 1 N dzz + 13 -0.376220 1 N dyy 11 0.306673 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.541023D+00 + MO Center= 1.9D-16, -6.6D-15, -4.3D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.921785 1 N dyy 15 -0.794140 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.541023D+00 + MO Center= -6.7D-15, -7.3D-15, -5.6D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.437614 1 N dxy 12 0.770129 1 N dxz + 14 0.514328 1 N dyz 10 -0.156655 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.541023D+00 + MO Center= 1.7D-15, -4.8D-15, -3.6D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.651646 1 N dyz 11 -0.473027 1 N dxy + 12 -0.175170 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.541023D+00 + MO Center= -5.9D-15, 1.3D-15, -2.6D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.539000 1 N dxz 11 -0.783703 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 2.661461D+00 + MO Center= 3.3D-15, 3.3D-15, 3.3D-15, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.528397 1 N s 2 1.287700 1 N s + 10 -1.244514 1 N dxx 13 -1.244514 1 N dyy + 15 -1.244514 1 N dzz 1 -0.438280 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 8 7 9 6 11 + overlap 1.000 0.999 0.873 0.785 0.835 0.693 0.681 0.879 0.996 0.868 + + + alpha 11 12 13 14 15 + beta 14 12 13 10 15 + overlap 0.955 0.814 0.799 0.872 0.996 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7512 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.62E-4 2.63E-4 2.65E-4 4.41E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.77E-2 1.90E-2 1.93E-2 1.93E-2 1.93E-2 1.93E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.11 0.12 0.12 0.12 0.12 0.12 2.03E-2 0.0 0.0 0.0 +dft:xcrho 36 51 78 2.60E-2 2.82E-2 3.00E-2 2.60E-2 2.69E-2 2.76E-2 3.54E-4 0.0 0.0 0.0 +dft:tabcd 36 51 78 1.60E-2 1.82E-2 2.00E-2 1.74E-2 1.82E-2 1.87E-2 2.40E-4 0.0 0.0 0.0 +dft:ebf 36 51 78 3.00E-3 5.50E-3 7.00E-3 7.05E-3 7.35E-3 7.76E-3 9.95E-5 0.0 0.0 0.0 +dft:excf 36 51 78 3.90E-2 4.35E-2 4.80E-2 4.21E-2 4.40E-2 4.66E-2 5.98E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.11E-4 6.14E-4 6.16E-4 4.74E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.36E-5 4.46E-5 4.58E-5 7.63E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 1.09E-3 1.09E-3 1.09E-3 9.07E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 3.25E-3 4.00E-3 3.83E-3 3.83E-3 3.83E-3 6.38E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.12 0.12 0.12 0.12 0.12 0.12 2.04E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 1.50E-3 2.00E-3 2.26E-3 2.33E-3 2.36E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 0.0 3.25E-3 5.00E-3 4.82E-3 4.84E-3 4.84E-3 4.84E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.14 0.15 0.15 0.16 0.16 0.16 0.16 0.0 0.0 0.0 +dft:total 1 1 1 0.15 0.16 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.522300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 T T T T T 1.000000 1.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M08-HX Method XC Functional + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + M08-HX Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 13.6 + Time prior to 1st pass: 13.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5314480036 -5.45D+01 2.66D-02 1.08D-01 13.7 + 4.99D-03 1.64D-02 + d= 0,ls=0.0,diis 2 -54.5684293651 -3.70D-02 6.07D-03 1.47D-02 13.7 + 6.22D-03 1.40D-02 + d= 0,ls=0.0,diis 3 -54.5747691389 -6.34D-03 9.03D-04 1.08D-04 13.7 + 1.60D-03 1.48D-04 + d= 0,ls=0.0,diis 4 -54.5748986661 -1.30D-04 1.08D-04 1.39D-06 13.7 + 1.70D-04 1.30D-06 + d= 0,ls=0.0,diis 5 -54.5749000217 -1.36D-06 3.72D-06 2.03D-09 13.7 + 4.53D-07 1.69D-10 + d= 0,ls=0.0,diis 6 -54.5749000224 -6.77D-10 1.24D-07 7.12D-12 13.7 + 3.00D-07 1.03D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.574900022381 + One electron energy = -73.897582086845 + Coulomb energy = 26.069415511515 + Exchange-Corr. energy = -6.746733447052 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999415254 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.485785D+01 + MO Center= -4.6D-18, -5.8D-18, 2.4D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999944 1 N s + + Vector 2 Occ=1.000000D+00 E=-9.102559D-01 + MO Center= -1.2D-16, 2.7D-16, -1.3D-16, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.587981 1 N s 3 0.493047 1 N s + 1 -0.251243 1 N s + + Vector 3 Occ=1.000000D+00 E=-4.334682D-01 + MO Center= 1.0D-16, 3.7D-17, 7.9D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.759760 1 N px 7 0.333487 1 N px + 6 -0.164293 1 N pz + + Vector 4 Occ=1.000000D+00 E=-4.334682D-01 + MO Center= 8.2D-17, -2.8D-16, 2.4D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.652456 1 N py 6 -0.433974 1 N pz + 8 0.286387 1 N py 9 -0.190487 1 N pz + + Vector 5 Occ=1.000000D+00 E=-4.334682D-01 + MO Center= -2.9D-18, -9.0D-18, -6.6D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.631489 1 N pz 5 0.422527 1 N py + 9 0.277184 1 N pz 4 0.191826 1 N px + 8 0.185462 1 N py + + Vector 6 Occ=0.000000D+00 E= 4.728948D-01 + MO Center= 4.8D-16, -1.6D-18, -1.9D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.097750 1 N px 4 -0.843034 1 N px + + Vector 7 Occ=0.000000D+00 E= 4.728948D-01 + MO Center= -4.2D-17, 3.6D-17, -2.8D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.096398 1 N pz 6 -0.841995 1 N pz + + Vector 8 Occ=0.000000D+00 E= 4.728948D-01 + MO Center= -3.2D-17, 1.1D-15, 2.4D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.097282 1 N py 5 -0.842674 1 N py + + Vector 9 Occ=0.000000D+00 E= 5.780092D-01 + MO Center= -6.2D-16, -1.2D-15, 2.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.984563 1 N s 2 -1.284572 1 N s + 10 -0.313592 1 N dxx 13 -0.313592 1 N dyy + 15 -0.313592 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.480036D+00 + MO Center= -1.6D-16, -3.7D-17, -1.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.988533 1 N dzz 10 -0.622367 1 N dxx + 13 -0.366166 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.480036D+00 + MO Center= 1.7D-16, -3.2D-16, 2.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.427651 1 N dyz 12 -0.724559 1 N dxz + 11 0.349672 1 N dxy 13 -0.300604 1 N dyy + 10 0.254548 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.480036D+00 + MO Center= 2.5D-16, -2.2D-16, 2.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.845921 1 N dyy 10 -0.711271 1 N dxx + 11 0.580262 1 N dxy 14 0.405862 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.480036D+00 + MO Center= -1.3D-16, 7.4D-17, 5.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.526564 1 N dxy 14 -0.661241 1 N dyz + 12 -0.245942 1 N dxz 13 -0.227526 1 N dyy + 10 0.178127 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.480036D+00 + MO Center= 2.3D-17, 1.1D-17, -1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.547027 1 N dxz 14 0.599212 1 N dyz + 11 0.458860 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 2.775876D+00 + MO Center= -1.6D-17, 1.4D-17, 9.0D-18, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.653134 1 N s 10 -1.267275 1 N dxx + 13 -1.267275 1 N dyy 15 -1.267275 1 N dzz + 2 1.201511 1 N s 1 -0.434092 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.478304D+01 + MO Center= 4.6D-18, 1.7D-17, 1.8D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000580 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.774795D-01 + MO Center= -3.3D-16, -3.6D-16, -3.0D-16, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.600042 1 N s 2 0.533324 1 N s + 1 -0.249336 1 N s + + Vector 3 Occ=0.000000D+00 E=-5.356276D-02 + MO Center= -1.0D-16, 2.5D-16, 3.2D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.463339 1 N pz 9 0.422066 1 N pz + 5 0.384667 1 N py 8 0.350402 1 N py + + Vector 4 Occ=0.000000D+00 E=-5.356276D-02 + MO Center= -3.4D-17, 7.4D-18, -6.2D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.457520 1 N py 8 0.416765 1 N py + 6 -0.388661 1 N pz 9 -0.354040 1 N pz + + Vector 5 Occ=0.000000D+00 E=-5.356276D-02 + MO Center= 5.6D-16, 9.8D-17, -2.6D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.597723 1 N px 7 0.544480 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.254583D-01 + MO Center= -1.1D-17, -6.9D-18, -1.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.750332 1 N pz 6 0.727150 1 N pz + 7 -0.625690 1 N px 4 0.606359 1 N px + 8 -0.262471 1 N py 5 0.254362 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.254583D-01 + MO Center= -3.4D-16, -3.8D-18, 2.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.776096 1 N px 4 0.752117 1 N px + 9 0.648868 1 N pz 6 -0.628820 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.254583D-01 + MO Center= 7.7D-17, -4.2D-16, 8.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.976966 1 N py 5 0.946782 1 N py + 9 0.198369 1 N pz 6 -0.192240 1 N pz + 7 0.171943 1 N px 4 -0.166631 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.210354D-01 + MO Center= 4.0D-17, 1.7D-16, -3.2D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.981735 1 N s 2 -1.294285 1 N s + 10 -0.331535 1 N dxx 13 -0.331535 1 N dyy + 15 -0.331535 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.612442D+00 + MO Center= -4.1D-16, -2.8D-17, 9.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.980590 1 N dxx 13 -0.554987 1 N dyy + 15 -0.425603 1 N dzz 12 -0.250870 1 N dxz + 14 0.166856 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.612442D+00 + MO Center= -3.0D-17, 4.8D-17, 1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.881032 1 N dzz 13 0.804146 1 N dyy + 14 0.286440 1 N dyz 12 0.240606 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.612442D+00 + MO Center= -6.4D-17, 3.2D-17, -1.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.366266 1 N dyz 11 0.975652 1 N dxy + 12 0.267484 1 N dxz 15 0.191372 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.612442D+00 + MO Center= -5.6D-17, -2.3D-17, 2.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.407769 1 N dxz 11 -0.895697 1 N dxy + 14 0.336933 1 N dyz 13 -0.182326 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.612442D+00 + MO Center= -2.4D-16, 3.1D-16, 1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.111539 1 N dxy 14 -0.953889 1 N dyz + 12 0.908742 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.745325D+00 + MO Center= 3.0D-17, 3.0D-17, 3.7D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.620836 1 N s 10 -1.262554 1 N dxx + 13 -1.262554 1 N dyy 15 -1.262554 1 N dzz + 2 1.216500 1 N s 1 -0.433138 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 7 6 8 9 11 + overlap 1.000 0.999 0.923 0.968 0.920 0.781 0.741 0.939 0.999 0.803 + + + alpha 11 12 13 14 15 + beta 12 10 14 13 15 + overlap 0.708 0.688 0.720 0.675 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7524 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.75E-3 2.00E-3 2.77E-4 2.80E-4 2.82E-4 4.70E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 6 6 6 8.90E-2 9.07E-2 9.30E-2 9.56E-2 9.56E-2 9.56E-2 1.59E-2 0.0 0.0 0.0 +dft:xcrho 42 51 60 2.30E-2 2.55E-2 2.80E-2 2.61E-2 2.68E-2 2.79E-2 4.65E-4 0.0 0.0 0.0 +dft:tabcd 42 51 60 1.60E-2 1.80E-2 1.90E-2 1.77E-2 1.80E-2 1.87E-2 3.11E-4 0.0 0.0 0.0 +dft:ebf 42 51 60 8.00E-3 9.00E-3 1.00E-2 7.23E-3 7.39E-3 7.56E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 42 51 60 1.90E-2 2.00E-2 2.10E-2 1.89E-2 1.96E-2 2.04E-2 3.41E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.13E-4 6.14E-4 6.16E-4 4.74E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.29E-5 4.51E-5 4.77E-5 7.95E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.00E-3 3.00E-3 1.10E-3 1.10E-3 1.10E-3 9.19E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.25E-3 4.00E-3 3.82E-3 3.82E-3 3.82E-3 6.36E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 9.00E-2 9.25E-2 9.50E-2 9.63E-2 9.63E-2 9.63E-2 1.61E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.50E-3 2.00E-3 2.25E-3 2.33E-3 2.35E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.75E-3 5.00E-3 4.82E-3 4.84E-3 4.85E-3 4.85E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.567900 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 T T T T T 1.000000 1.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M08-SO Method XC Functional + Hartree-Fock (Exact) Exchange 0.568 + M08-SO gradient correction 1.000 + M08-SO Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 13.8 + Time prior to 1st pass: 13.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5098592651 -5.45D+01 2.64D-02 1.10D-01 13.8 + 4.68D-03 2.20D-02 + d= 0,ls=0.0,diis 2 -54.5457149213 -3.59D-02 6.47D-03 1.44D-02 13.8 + 5.97D-03 1.31D-02 + d= 0,ls=0.0,diis 3 -54.5518831939 -6.17D-03 9.59D-04 1.32D-04 13.8 + 1.22D-03 9.77D-05 + d= 0,ls=0.0,diis 4 -54.5519980782 -1.15D-04 1.20D-04 1.48D-06 13.8 + 2.52D-04 3.30D-06 + d= 0,ls=0.0,diis 5 -54.5520002773 -2.20D-06 5.18D-06 5.86D-09 13.8 + 3.76D-06 6.78D-09 + d= 0,ls=0.0,diis 6 -54.5520002798 -2.53D-09 2.54D-07 1.26D-11 13.9 + 5.12D-07 1.20D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.552000279826 + One electron energy = -73.898305709544 + Coulomb energy = 26.067775532857 + Exchange-Corr. energy = -6.721470103139 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999405477 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.482577D+01 + MO Center= -3.5D-17, -2.7D-17, -2.2D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999143 1 N s + + Vector 2 Occ=1.000000D+00 E=-9.091797D-01 + MO Center= -3.4D-14, -3.4D-14, -3.4D-14, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.590082 1 N s 3 0.492664 1 N s + 1 -0.252551 1 N s + + Vector 3 Occ=1.000000D+00 E=-4.366268D-01 + MO Center= 4.3D-15, -7.0D-15, -1.6D-14, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.652011 1 N px 6 -0.427410 1 N pz + 7 0.289229 1 N px 9 -0.189597 1 N pz + + Vector 4 Occ=1.000000D+00 E=-4.366268D-01 + MO Center= 2.3D-14, 2.6D-14, 4.3D-14, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.583423 1 N pz 5 0.384659 1 N py + 4 0.349976 1 N px 9 0.258803 1 N pz + 8 0.170633 1 N py 7 0.155248 1 N px + + Vector 5 Occ=1.000000D+00 E=-4.366268D-01 + MO Center= -1.0D-14, -2.1D-15, -1.1D-14, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.678112 1 N py 8 0.300807 1 N py + 6 -0.296254 1 N pz 4 -0.251448 1 N px + + Vector 6 Occ=0.000000D+00 E= 4.649583D-01 + MO Center= -1.3D-13, -6.0D-14, -3.2D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.970310 1 N px 4 -0.747456 1 N px + 8 0.452407 1 N py 5 -0.348502 1 N py + 9 0.245984 1 N pz 6 -0.189488 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.649583D-01 + MO Center= 3.4D-14, -3.6D-14, -6.2D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.859099 1 N pz 6 -0.661788 1 N pz + 8 0.510677 1 N py 7 -0.455894 1 N px + 5 -0.393389 1 N py 4 0.351188 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.649583D-01 + MO Center= 3.8D-16, 2.3D-15, -2.8D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.860940 1 N py 5 -0.663206 1 N py + 9 -0.638845 1 N pz 6 0.492120 1 N pz + 7 -0.239460 1 N px 4 0.184462 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.572413D-01 + MO Center= 8.8D-14, 8.8D-14, 8.8D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.000005 1 N s 2 -1.273031 1 N s + 10 -0.325150 1 N dxx 13 -0.325150 1 N dyy + 15 -0.325150 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.487034D+00 + MO Center= 1.6D-16, 3.8D-15, 9.4D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.945052 1 N dzz 13 -0.612088 1 N dyy + 14 0.455722 1 N dyz 10 -0.332964 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.487034D+00 + MO Center= 4.0D-15, 6.6D-15, 1.3D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.477712 1 N dxy 12 0.654905 1 N dxz + 14 -0.333745 1 N dyz 10 -0.290821 1 N dxx + 13 0.220164 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.487034D+00 + MO Center= 7.1D-15, -6.3D-16, 2.4D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.505627 1 N dxz 11 -0.772134 1 N dxy + 10 -0.209013 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.487034D+00 + MO Center= 4.7D-15, 5.4D-15, 5.8D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.539671 1 N dyz 11 0.394116 1 N dxy + 10 0.333738 1 N dxx 15 -0.288314 1 N dzz + 12 0.284512 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.487034D+00 + MO Center= 7.7D-15, 8.1D-15, 5.0D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.805910 1 N dxx 13 -0.753672 1 N dyy + 14 -0.553589 1 N dyz 12 0.451600 1 N dxz + 11 0.221614 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 2.839493D+00 + MO Center= -6.2D-16, -6.0D-16, -6.2D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.634538 1 N s 10 -1.264365 1 N dxx + 13 -1.264365 1 N dyy 15 -1.264365 1 N dzz + 2 1.212705 1 N s 1 -0.435540 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.475606D+01 + MO Center= 1.2D-17, 1.6D-17, 4.5D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999848 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.997722D-01 + MO Center= 8.0D-14, 8.0D-14, 8.0D-14, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.581713 1 N s 2 0.545594 1 N s + 1 -0.250845 1 N s + + Vector 3 Occ=0.000000D+00 E=-4.973980D-02 + MO Center= 7.9D-15, 4.1D-15, 1.1D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.442807 1 N px 6 -0.424429 1 N pz + 7 0.388515 1 N px 9 -0.372390 1 N pz + + Vector 4 Occ=0.000000D+00 E=-4.973980D-02 + MO Center= -9.9D-14, -7.5D-14, -9.4D-14, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.389547 1 N px 6 0.371595 1 N pz + 7 0.341785 1 N px 9 0.326034 1 N pz + 5 0.298071 1 N py 8 0.261525 1 N py + + Vector 5 Occ=0.000000D+00 E=-4.973980D-02 + MO Center= 9.4D-15, -1.1D-14, 1.2D-14, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.536070 1 N py 8 0.470343 1 N py + 6 -0.245873 1 N pz 9 -0.215727 1 N pz + 4 -0.175645 1 N px 7 -0.154109 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.340513D-01 + MO Center= -3.7D-15, 1.5D-15, 2.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.819874 1 N px 4 0.784604 1 N px + 9 0.486214 1 N pz 6 -0.465297 1 N pz + 8 0.356048 1 N py 5 -0.340731 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.340513D-01 + MO Center= 1.6D-16, -2.1D-15, 1.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.743266 1 N py 5 0.711291 1 N py + 9 0.689565 1 N pz 6 -0.659900 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.340513D-01 + MO Center= 1.5D-13, 1.5D-13, 1.5D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.596449 1 N px 8 -0.596785 1 N py + 4 0.570790 1 N px 5 0.571112 1 N py + 9 -0.568739 1 N pz 6 0.544272 1 N pz + + Vector 9 Occ=0.000000D+00 E= 6.217953D-01 + MO Center= -1.3D-13, -1.4D-13, -1.3D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.974109 1 N s 2 -1.299016 1 N s + 10 -0.321497 1 N dxx 13 -0.321497 1 N dyy + 15 -0.321497 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.608990D+00 + MO Center= -2.9D-15, -4.6D-15, -5.9D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.434624 1 N dyz 11 0.904561 1 N dxy + 15 0.189742 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.608990D+00 + MO Center= -3.8D-15, -5.7D-15, -1.3D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.356394 1 N dxy 14 -0.679658 1 N dyz + 10 0.427371 1 N dxx 15 -0.399573 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 1.608990D+00 + MO Center= -2.7D-15, 8.8D-16, -3.5D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.435350 1 N dxz 10 -0.457026 1 N dxx + 14 -0.408129 1 N dyz 15 0.391603 1 N dzz + 11 0.200472 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.608990D+00 + MO Center= 3.2D-16, -5.6D-15, -2.4D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.944560 1 N dyy 15 -0.694283 1 N dzz + 14 0.259324 1 N dyz 10 -0.250278 1 N dxx + 12 0.221143 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.608990D+00 + MO Center= -5.0D-15, 4.9D-16, -1.3D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.932275 1 N dxz 10 0.726636 1 N dxx + 11 -0.540047 1 N dxy 14 0.496086 1 N dyz + 15 -0.411044 1 N dzz 13 -0.315592 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.802771D+00 + MO Center= -4.5D-16, -4.3D-16, -4.7D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.636750 1 N s 10 -1.265193 1 N dxx + 13 -1.265193 1 N dyy 15 -1.265193 1 N dzz + 2 1.205968 1 N s 1 -0.433748 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 8 6 7 9 13 + overlap 1.000 0.999 0.956 0.957 0.983 0.870 0.856 0.969 0.999 0.742 + + + alpha 11 12 13 14 15 + beta 11 12 10 13 15 + overlap 0.662 0.761 0.800 0.607 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7516 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.65E-4 2.68E-4 2.70E-4 4.50E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 9.00E-2 9.27E-2 9.40E-2 9.67E-2 9.67E-2 9.67E-2 1.61E-2 0.0 0.0 0.0 +dft:xcrho 36 51 66 2.30E-2 2.57E-2 2.90E-2 2.49E-2 2.67E-2 2.85E-2 4.31E-4 0.0 0.0 0.0 +dft:tabcd 36 51 66 1.80E-2 1.80E-2 1.80E-2 1.69E-2 1.79E-2 1.90E-2 2.88E-4 0.0 0.0 0.0 +dft:ebf 36 51 66 8.00E-3 9.25E-3 1.10E-2 7.04E-3 7.35E-3 7.78E-3 1.18E-4 0.0 0.0 0.0 +dft:excf 36 51 66 1.70E-2 1.92E-2 2.10E-2 1.85E-2 1.96E-2 2.08E-2 3.15E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 6.13E-4 6.16E-4 6.19E-4 4.76E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.36E-5 4.55E-5 4.84E-5 8.07E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.25E-3 2.00E-3 1.09E-3 1.09E-3 1.09E-3 9.07E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 3.00E-3 4.00E-3 3.81E-3 3.81E-3 3.81E-3 6.35E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 9.10E-2 9.37E-2 9.50E-2 9.74E-2 9.74E-2 9.74E-2 1.62E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.25E-3 3.00E-3 2.26E-3 2.33E-3 2.36E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 4.25E-3 5.00E-3 5.01E-3 5.03E-3 5.03E-3 5.03E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 T T T T T 1.000000 1.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M11-L Method XC Functional + M11-L gradient correction 1.000 + M11-L Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 13.9 + Time prior to 1st pass: 13.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5170371210 -5.45D+01 3.18D-02 1.21D-01 13.9 + 5.58D-03 5.91D-02 + d= 0,ls=0.0,diis 2 -54.5445282519 -2.75D-02 1.20D-02 2.83D-02 13.9 + 6.47D-03 1.85D-02 + d= 0,ls=0.0,diis 3 -54.5578545129 -1.33D-02 1.06D-03 3.67D-04 14.0 + 1.24D-03 8.52D-04 + d= 0,ls=0.0,diis 4 -54.5580942133 -2.40D-04 2.13D-04 5.73D-06 14.0 + 4.82D-04 1.63D-05 + d= 0,ls=0.0,diis 5 -54.5581033254 -9.11D-06 1.44D-05 5.68D-08 14.0 + 1.79D-04 1.52D-06 + d= 0,ls=0.0,diis 6 -54.5581038747 -5.49D-07 5.44D-06 8.14D-09 14.0 + 3.41D-06 5.27D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.558103874673 + One electron energy = -73.928438833256 + Coulomb energy = 26.131775488833 + Exchange-Corr. energy = -6.761440530250 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999353316 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.464106D+01 + MO Center= 1.1D-18, 7.0D-18, 1.3D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.005593 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.436654D-01 + MO Center= -6.9D-15, -6.7D-15, -7.1D-15, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.647648 1 N s 3 0.396927 1 N s + 1 -0.246154 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.252823D-01 + MO Center= 7.8D-16, -2.7D-15, -1.3D-15, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.616657 1 N px 5 -0.461762 1 N py + 7 0.288766 1 N px 8 -0.216232 1 N py + + Vector 4 Occ=1.000000D+00 E=-3.252823D-01 + MO Center= 6.7D-16, 1.1D-15, -4.0D-15, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.506307 1 N pz 5 -0.458190 1 N py + 4 -0.357062 1 N px 9 0.237092 1 N pz + 8 -0.214560 1 N py 7 -0.167204 1 N px + + Vector 5 Occ=1.000000D+00 E=-3.252823D-01 + MO Center= 5.9D-15, 8.6D-15, 1.3D-14, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.580640 1 N pz 5 0.413057 1 N py + 4 0.293291 1 N px 9 0.271900 1 N pz + 8 0.193425 1 N py + + Vector 6 Occ=0.000000D+00 E= 4.046225D-01 + MO Center= -2.7D-14, 1.5D-15, 1.4D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.972964 1 N px 4 -0.761536 1 N px + 9 -0.498474 1 N pz 6 0.390154 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.046225D-01 + MO Center= -4.0D-14, -1.0D-13, -7.1D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.849088 1 N py 5 -0.664579 1 N py + 9 0.599371 1 N pz 6 -0.469126 1 N pz + 7 0.341286 1 N px 4 -0.267124 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.046225D-01 + MO Center= -1.1D-14, 2.2D-14, -2.4D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.767431 1 N pz 8 -0.688611 1 N py + 6 -0.600666 1 N pz 5 0.538974 1 N py + 7 0.365427 1 N px 4 -0.286019 1 N px + + Vector 9 Occ=0.000000D+00 E= 4.763495D-01 + MO Center= 7.4D-14, 7.4D-14, 7.7D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.012566 1 N s 2 -1.250177 1 N s + 10 -0.318247 1 N dxx 13 -0.318247 1 N dyy + 15 -0.318247 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.400983D+00 + MO Center= 7.7D-16, 4.1D-16, 1.6D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.928957 1 N dzz 12 0.547570 1 N dxz + 13 -0.472698 1 N dyy 10 -0.456259 1 N dxx + 11 -0.308728 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.400983D+00 + MO Center= 3.3D-16, 2.0D-16, 3.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.030927 1 N dyz 11 -0.868103 1 N dxy + 12 0.870177 1 N dxz 10 0.374623 1 N dxx + 15 -0.223890 1 N dzz 13 -0.150733 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.400983D+00 + MO Center= 3.3D-16, 3.1D-16, 9.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.358082 1 N dyz 12 -0.670284 1 N dxz + 10 -0.433053 1 N dxx 11 0.376631 1 N dxy + 15 0.238186 1 N dzz 13 0.194867 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.400983D+00 + MO Center= 1.0D-15, 1.0D-15, 5.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.394829 1 N dxy 12 0.657349 1 N dxz + 13 -0.387167 1 N dyy 10 0.354347 1 N dxx + 14 0.263190 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.400983D+00 + MO Center= 4.2D-16, 5.5D-16, -1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.030326 1 N dxz 13 0.752306 1 N dyy + 10 -0.581712 1 N dxx 11 0.252360 1 N dxy + 15 -0.170594 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.799366D+00 + MO Center= 3.8D-16, 3.3D-16, 3.7D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.645066 1 N s 10 -1.265886 1 N dxx + 13 -1.265886 1 N dyy 15 -1.265886 1 N dzz + 2 1.206965 1 N s 1 -0.425341 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.457834D+01 + MO Center= 2.1D-17, 2.0D-17, 9.3D-18, r^2= 1.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.007981 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.670375D-01 + MO Center= 3.9D-14, 3.9D-14, 4.0D-14, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.553683 1 N s 3 0.551742 1 N s + 1 -0.239513 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.449244D-01 + MO Center= -4.9D-14, -2.2D-14, -1.4D-14, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.583456 1 N px 7 0.399478 1 N px + 5 0.287550 1 N py 6 0.205786 1 N pz + 8 0.196879 1 N py + + Vector 4 Occ=0.000000D+00 E=-1.449244D-01 + MO Center= 1.9D-14, -8.5D-15, -1.6D-14, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.497865 1 N pz 9 0.340876 1 N pz + 4 -0.335377 1 N px 5 0.324201 1 N py + 7 -0.229625 1 N px 8 0.221973 1 N py + + Vector 5 Occ=0.000000D+00 E=-1.449244D-01 + MO Center= 4.9D-15, 5.3D-15, 4.8D-15, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.526936 1 N py 6 -0.418613 1 N pz + 8 0.360781 1 N py 9 -0.286614 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.865443D-01 + MO Center= 1.8D-13, -3.4D-14, 2.7D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.023671 1 N px 4 -0.902330 1 N px + 8 -0.193303 1 N py 5 0.170390 1 N py + 9 0.153017 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.865443D-01 + MO Center= 4.5D-15, 1.9D-13, 2.1D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.779231 1 N pz 8 0.707945 1 N py + 6 -0.686864 1 N pz 5 -0.624029 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.865443D-01 + MO Center= 1.4D-14, 4.2D-14, -3.9D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.755070 1 N py 9 -0.691424 1 N pz + 5 -0.665567 1 N py 6 0.609466 1 N pz + 7 0.245936 1 N px 4 -0.216784 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.697039D-01 + MO Center= -2.0D-13, -2.0D-13, -2.0D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.930321 1 N s 2 -1.328584 1 N s + 10 -0.283587 1 N dxx 13 -0.283587 1 N dyy + 15 -0.283587 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.447903D+00 + MO Center= 6.8D-16, -8.9D-16, -5.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.193843 1 N dxz 13 0.642412 1 N dyy + 14 -0.529335 1 N dyz 15 -0.367993 1 N dzz + 10 -0.274419 1 N dxx 11 -0.218418 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.447903D+00 + MO Center= 1.3D-15, -5.3D-15, -2.9D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.316876 1 N dyz 11 -0.864888 1 N dxy + 13 0.395879 1 N dyy 12 -0.215927 1 N dxz + 15 -0.213924 1 N dzz 10 -0.181955 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.447903D+00 + MO Center= -4.9D-15, 9.1D-17, -4.3D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.910058 1 N dxx 15 -0.749570 1 N dzz + 11 -0.382661 1 N dxy 13 -0.160487 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.447903D+00 + MO Center= -6.3D-15, -3.7D-15, -4.7D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.168277 1 N dxz 13 -0.625151 1 N dyy + 14 0.489144 1 N dyz 15 0.426824 1 N dzz + 11 -0.413783 1 N dxy 10 0.198327 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.447903D+00 + MO Center= -6.7D-15, -6.8D-15, -3.8D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.373542 1 N dxy 14 0.851169 1 N dyz + 12 0.403982 1 N dxz 15 -0.273464 1 N dzz + 10 0.155073 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 2.592014D+00 + MO Center= 4.1D-16, 4.0D-16, 4.4D-16, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.698114 1 N s 10 -1.274206 1 N dxx + 13 -1.274206 1 N dyy 15 -1.274206 1 N dzz + 2 1.169206 1 N s 1 -0.420759 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 8 9 12 + overlap 1.000 0.997 0.659 0.782 0.775 0.801 0.928 0.830 0.997 0.646 + + + alpha 11 12 13 14 15 + beta 13 11 14 10 15 + overlap 0.675 0.606 0.802 0.878 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7558 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 2.65E-4 2.67E-4 2.68E-4 4.47E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.90E-2 1.92E-2 2.00E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 6 6 6 9.20E-2 9.50E-2 9.80E-2 9.94E-2 9.94E-2 9.94E-2 1.66E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 2.40E-2 2.55E-2 2.70E-2 2.60E-2 2.68E-2 2.81E-2 4.68E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.80E-2 1.87E-2 2.00E-2 1.75E-2 1.79E-2 1.86E-2 3.11E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 7.00E-3 7.50E-3 8.00E-3 7.12E-3 7.37E-3 7.68E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 36 51 60 2.20E-2 2.30E-2 2.40E-2 2.24E-2 2.32E-2 2.42E-2 4.03E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 6.15E-4 6.16E-4 6.19E-4 4.76E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.36E-5 4.45E-5 4.58E-5 7.63E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 2.50E-4 1.00E-3 1.08E-3 1.08E-3 1.08E-3 9.00E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.25E-3 3.00E-3 3.80E-3 3.80E-3 3.80E-3 6.34E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 9.20E-2 9.57E-2 9.90E-2 1.00E-1 1.00E-1 1.00E-1 1.67E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 3.00E-3 4.00E-3 2.26E-3 2.33E-3 2.36E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.50E-3 5.00E-3 5.07E-3 5.08E-3 5.09E-3 5.09E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.13 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.06D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 T T T T T 1.000000 1.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + General Information ------------------- SCF calculation type: DFT @@ -48769,19 +59216,21 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M11 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + M11 gradient correction 1.000 + M11 Correlation Potential 1.000 + Range-Separation Parameters --------------------------- - Alpha : 0.25 - Beta : 0.11 - Gamma : 0.49 + Alpha : 0.43 + Beta : 0.57 + Gamma : 0.25 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -48793,7 +59242,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -48808,7 +59257,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -48817,31 +59266,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-S12h (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.37999939 C8 coefficient - 1.08034183 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - - Range-Separation Parameters - --------------------------- - Alpha : 0.25 - Beta : 0.11 - Gamma : 0.49 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -54.29651041 - + Non-variational initial energy ------------------------------ @@ -48850,288 +59280,4715 @@ set dft:direct F 2-e energy = 19.991720 HOMO = -0.205286 LUMO = -0.205286 + + Time after variat. SCF: 14.0 + Time prior to 1st pass: 14.0 - Time after variat. SCF: 97.7 - Time prior to 1st pass: 97.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = ********* + Max. records in memory = 3 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.00 12996039 + Heap Space remaining (MW): 13.07 13069819 Stack Space remaining (MW): 13.11 13106978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -54.5443578619 -5.45D+01 2.88D-02 1.10D-01 97.8 - 3.24D-03 6.78D-03 - d= 0,ls=0.0,diis 2 -54.5784106157 -3.41D-02 7.76D-03 1.84D-02 97.9 - 6.10D-03 1.54D-02 - d= 0,ls=0.0,diis 3 -54.5870338883 -8.62D-03 5.98D-04 3.44D-05 98.0 - 1.18D-03 1.46D-04 - d= 0,ls=0.0,diis 4 -54.5871201824 -8.63D-05 6.18D-05 3.16D-07 98.1 - 1.64D-04 2.62D-06 - d= 0,ls=0.0,diis 5 -54.5871213981 -1.22D-06 4.37D-06 4.20D-09 98.2 - 7.65D-07 1.07D-10 - d= 0,ls=0.0,diis 6 -54.5871213993 -1.13D-09 7.51D-08 7.62D-13 98.3 - 9.13D-09 6.70D-14 + d= 0,ls=0.0,diis 1 -54.5287615770 -5.45D+01 2.42D-02 1.12D-01 14.1 + 4.69D-03 1.27D-02 + d= 0,ls=0.0,diis 2 -54.5667480162 -3.80D-02 4.62D-03 9.92D-03 14.1 + 5.31D-03 1.20D-02 + d= 0,ls=0.0,diis 3 -54.5712177308 -4.47D-03 1.13D-03 1.58D-04 14.1 + 1.84D-03 2.56D-04 + d= 0,ls=0.0,diis 4 -54.5714359735 -2.18D-04 2.06D-04 3.92D-06 14.1 + 4.20D-04 8.88D-06 + d= 0,ls=0.0,diis 5 -54.5714427004 -6.73D-06 1.40D-05 3.24D-08 14.1 + 1.51D-05 2.28D-08 + d= 0,ls=0.0,diis 6 -54.5714427157 -1.53D-08 8.62D-07 7.27D-11 14.1 + 8.29D-07 1.67D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -54.587121399270 - One electron energy = -73.920328752565 - Coulomb energy = 26.097540334197 - Exchange-Corr. energy = -6.764332980901 + Total DFT energy = -54.571442715732 + One electron energy = -73.870387885164 + Coulomb energy = 26.036501759882 + Exchange-Corr. energy = -6.737556590449 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 6.999999407223 - - Total iterative time = 0.7s + Numeric. integr. density = 6.999999411862 + Total iterative time = 0.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.454127D+01 - MO Center= 3.2D-18, 2.4D-18, 4.1D-18, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.474337D+01 + MO Center= -6.0D-18, 3.7D-18, 1.7D-17, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.000134 1 N s - - Vector 2 Occ=1.000000D+00 E=-8.731552D-01 - MO Center= -6.4D-17, -4.8D-17, 4.6D-17, r^2= 5.8D-01 + 1 0.999746 1 N s + + Vector 2 Occ=1.000000D+00 E=-9.354135D-01 + MO Center= -6.2D-17, 2.0D-18, -6.3D-17, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.603897 1 N s 3 0.473423 1 N s - 1 -0.252439 1 N s - - Vector 3 Occ=1.000000D+00 E=-3.965299D-01 - MO Center= -5.2D-17, -6.4D-17, -1.3D-17, r^2= 7.4D-01 + 2 0.573917 1 N s 3 0.523380 1 N s + 1 -0.251760 1 N s + + Vector 3 Occ=1.000000D+00 E=-4.766854D-01 + MO Center= -3.8D-17, -2.9D-17, 1.6D-17, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.680161 1 N px 5 0.366599 1 N py - 7 0.300919 1 N px 8 0.162192 1 N py - - Vector 4 Occ=1.000000D+00 E=-3.965299D-01 - MO Center= -5.2D-18, 1.1D-17, -3.4D-17, r^2= 7.4D-01 + 4 0.761600 1 N px 7 0.335678 1 N px + 5 0.178560 1 N py + + Vector 4 Occ=1.000000D+00 E=-4.766854D-01 + MO Center= -4.1D-17, -1.2D-16, -7.4D-17, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.690092 1 N py 4 -0.366904 1 N px - 8 0.305313 1 N py 7 -0.162327 1 N px - - Vector 5 Occ=1.000000D+00 E=-3.965299D-01 - MO Center= 2.3D-17, -5.3D-17, -2.7D-16, r^2= 7.4D-01 + 6 0.634765 1 N pz 5 0.439840 1 N py + 9 0.279775 1 N pz 8 0.193861 1 N py + + Vector 5 Occ=1.000000D+00 E=-4.766854D-01 + MO Center= -1.2D-17, -8.6D-17, 1.8D-17, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.772145 1 N pz 9 0.341615 1 N pz - - Vector 6 Occ=0.000000D+00 E= 4.483505D-01 - MO Center= 7.3D-16, -2.4D-16, 5.8D-17, r^2= 2.1D+00 + 5 0.622480 1 N py 6 -0.457156 1 N pz + 8 0.274360 1 N py 9 -0.201493 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.234600D-01 + MO Center= 8.2D-17, -1.1D-17, -4.2D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.035498 1 N px 4 -0.797058 1 N px - 8 -0.362881 1 N py 5 0.279322 1 N py - - Vector 7 Occ=0.000000D+00 E= 4.483505D-01 - MO Center= 1.1D-15, 3.1D-15, -4.6D-17, r^2= 2.1D+00 + 7 1.025424 1 N px 4 -0.788436 1 N px + 9 -0.366853 1 N pz 6 0.282069 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.234600D-01 + MO Center= 9.9D-17, -3.8D-16, 3.7D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.036203 1 N py 5 -0.797601 1 N py - 7 0.364469 1 N px 4 -0.280544 1 N px - - Vector 8 Occ=0.000000D+00 E= 4.483505D-01 - MO Center= -1.6D-16, 1.2D-16, 2.9D-15, r^2= 2.1D+00 + 8 0.830144 1 N py 9 -0.707668 1 N pz + 5 -0.638288 1 N py 6 0.544117 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.234600D-01 + MO Center= 4.6D-16, 9.5D-16, 9.7D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.096968 1 N pz 6 -0.844374 1 N pz - - Vector 9 Occ=0.000000D+00 E= 5.368944D-01 - MO Center= -1.7D-15, -2.8D-15, -2.7D-15, r^2= 1.8D+00 + 9 0.756607 1 N pz 8 0.704937 1 N py + 6 -0.581746 1 N pz 5 -0.542018 1 N py + 7 0.372073 1 N px 4 -0.286082 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.314039D-01 + MO Center= -7.9D-16, -4.8D-16, -1.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.995945 1 N s 2 -1.273571 1 N s - 10 -0.318170 1 N dxx 13 -0.318170 1 N dyy - 15 -0.318170 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.460198D+00 - MO Center= -2.2D-16, -7.7D-17, 3.6D-17, r^2= 7.0D-01 + 3 1.962066 1 N s 2 -1.303594 1 N s + 10 -0.301556 1 N dxx 13 -0.301556 1 N dyy + 15 -0.301556 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.522473D+00 + MO Center= 4.3D-17, -1.3D-16, 6.8D-19, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.599818 1 N dxy 12 -0.613108 1 N dxz - 14 -0.245604 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 1.460198D+00 - MO Center= 2.5D-16, -1.8D-16, 5.5D-17, r^2= 7.0D-01 + 11 1.350452 1 N dxy 14 -0.992469 1 N dyz + 12 -0.396627 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.522473D+00 + MO Center= -1.0D-17, -1.9D-17, -1.6D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.346833 1 N dxz 14 -0.906655 1 N dyz - 11 0.393349 1 N dxy 15 0.264084 1 N dzz - - Vector 12 Occ=0.000000D+00 E= 1.460198D+00 - MO Center= -1.0D-16, -1.7D-17, -2.3D-16, r^2= 7.0D-01 + 15 -0.809397 1 N dzz 12 0.773663 1 N dxz + 10 0.686471 1 N dxx 14 -0.338226 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.522473D+00 + MO Center= 6.5D-17, -3.6D-16, -1.9D-18, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.454560 1 N dyz 12 0.742317 1 N dxz - 11 0.515800 1 N dxy - - Vector 13 Occ=0.000000D+00 E= 1.460198D+00 - MO Center= -3.6D-17, -5.9D-17, -2.0D-16, r^2= 7.0D-01 + 12 0.836407 1 N dxz 13 -0.750116 1 N dyy + 14 -0.665545 1 N dyz 15 0.571505 1 N dzz + 10 0.178611 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.522473D+00 + MO Center= -2.0D-16, 6.6D-17, -1.7D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.937402 1 N dzz 13 -0.621081 1 N dyy - 12 -0.501394 1 N dxz 10 -0.316321 1 N dxx - - Vector 14 Occ=0.000000D+00 E= 1.460198D+00 - MO Center= 2.1D-16, 8.8D-17, -1.2D-17, r^2= 7.0D-01 + 14 1.165064 1 N dyz 11 1.070709 1 N dxy + 12 0.652098 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.522473D+00 + MO Center= -6.7D-17, -9.8D-17, 9.0D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.936904 1 N dxx 13 -0.767099 1 N dyy - 15 -0.169805 1 N dzz - - Vector 15 Occ=0.000000D+00 E= 2.811765D+00 - MO Center= -2.1D-17, -1.2D-17, 2.7D-17, r^2= 9.3D-01 + 12 1.057981 1 N dxz 10 -0.697829 1 N dxx + 13 0.626770 1 N dyy 14 -0.316675 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.777884D+00 + MO Center= 9.7D-18, 6.9D-17, 8.4D-18, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.645142 1 N s 10 -1.266124 1 N dxx - 13 -1.266124 1 N dyy 15 -1.266124 1 N dzz - 2 1.205322 1 N s 1 -0.433372 1 N s - - + 3 1.670572 1 N s 10 -1.270198 1 N dxx + 13 -1.270198 1 N dyy 15 -1.270198 1 N dzz + 2 1.187744 1 N s 1 -0.433390 1 N s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.448001D+01 - MO Center= 1.8D-18, -1.0D-17, -1.6D-17, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.467139D+01 + MO Center= -2.8D-18, -3.8D-18, 7.4D-18, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.001359 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.428293D-01 - MO Center= -1.4D-17, 4.0D-17, 1.5D-16, r^2= 6.3D-01 + 1 1.000991 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.276475D-01 + MO Center= -1.4D-16, 7.4D-17, 6.4D-17, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.561564 1 N s 2 0.536356 1 N s - 1 -0.245743 1 N s - - Vector 3 Occ=0.000000D+00 E=-6.734966D-02 - MO Center= -4.2D-17, 3.5D-17, -2.4D-18, r^2= 1.0D+00 + 3 0.589797 1 N s 2 0.535032 1 N s + 1 -0.248130 1 N s + + Vector 3 Occ=0.000000D+00 E=-3.173054D-03 + MO Center= 9.1D-17, 2.2D-18, 9.5D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.627292 1 N px 7 0.495880 1 N px - - Vector 4 Occ=0.000000D+00 E=-6.734966D-02 - MO Center= -1.4D-16, -7.8D-17, 6.4D-17, r^2= 1.0D+00 + 4 0.577605 1 N px 7 0.489179 1 N px + 6 0.231600 1 N pz 9 0.196145 1 N pz + + Vector 4 Occ=0.000000D+00 E=-3.173054D-03 + MO Center= 4.8D-17, -5.3D-17, -5.9D-18, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.505033 1 N py 8 0.399234 1 N py - 6 -0.373442 1 N pz 9 -0.295209 1 N pz - - Vector 5 Occ=0.000000D+00 E=-6.734966D-02 - MO Center= 4.6D-17, -2.9D-17, -2.0D-17, r^2= 1.0D+00 + 6 0.495644 1 N pz 9 0.419766 1 N pz + 5 0.344732 1 N py 8 0.291957 1 N py + 4 -0.162581 1 N px + + Vector 5 Occ=0.000000D+00 E=-3.173054D-03 + MO Center= 7.8D-17, 9.2D-17, 4.9D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.512977 1 N pz 9 0.405513 1 N pz - 5 0.388375 1 N py 8 0.307014 1 N py - - Vector 6 Occ=0.000000D+00 E= 5.572882D-01 - MO Center= 9.4D-16, 3.1D-16, 1.7D-16, r^2= 1.9D+00 + 5 0.518098 1 N py 8 0.438782 1 N py + 6 -0.302711 1 N pz 9 -0.256369 1 N pz + 4 0.175717 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.875528D-01 + MO Center= 4.5D-17, 1.5D-17, 1.5D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.960595 1 N px 4 0.887802 1 N px - 8 -0.329947 1 N py 5 0.304944 1 N py - 9 -0.189560 1 N pz 6 0.175195 1 N pz - - Vector 7 Occ=0.000000D+00 E= 5.572882D-01 - MO Center= -2.7D-16, 5.2D-16, 4.8D-16, r^2= 1.9D+00 + 7 -0.915065 1 N px 4 0.865389 1 N px + 9 -0.353700 1 N pz 6 0.334499 1 N pz + 8 -0.289878 1 N py 5 0.274142 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.875528D-01 + MO Center= -1.7D-16, 3.7D-16, 1.5D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.714962 1 N py 5 0.660782 1 N py - 9 -0.645919 1 N pz 6 0.596972 1 N pz - 7 0.373039 1 N px 4 -0.344771 1 N px - - Vector 8 Occ=0.000000D+00 E= 5.572882D-01 - MO Center= -2.7D-17, 1.6D-16, -1.8D-16, r^2= 1.9D+00 + 8 -0.863818 1 N py 5 0.816924 1 N py + 7 0.412905 1 N px 4 -0.390490 1 N px + 9 -0.360285 1 N pz 6 0.340726 1 N pz + + Vector 8 Occ=0.000000D+00 E= 5.875528D-01 + MO Center= -2.0D-16, -4.8D-16, 9.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.783834 1 N pz 6 0.724436 1 N pz - 8 0.668958 1 N py 5 -0.618265 1 N py - - Vector 9 Occ=0.000000D+00 E= 6.212975D-01 - MO Center= -6.2D-16, -7.7D-16, -7.7D-16, r^2= 1.8D+00 + 9 -0.889701 1 N pz 6 0.841402 1 N pz + 8 0.465045 1 N py 5 -0.439799 1 N py + 7 0.196578 1 N px 4 -0.185906 1 N px + + Vector 9 Occ=0.000000D+00 E= 7.029314D-01 + MO Center= 4.1D-16, 5.0D-17, -1.4D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.998516 1 N s 2 -1.280496 1 N s - 10 -0.339545 1 N dxx 13 -0.339545 1 N dyy - 15 -0.339545 1 N dzz - - Vector 10 Occ=0.000000D+00 E= 1.615513D+00 - MO Center= 2.1D-17, 2.7D-17, 3.8D-17, r^2= 7.0D-01 + 3 1.954661 1 N s 2 -1.313876 1 N s + 10 -0.309148 1 N dxx 13 -0.309148 1 N dyy + 15 -0.309148 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.638431D+00 + MO Center= 4.7D-17, 4.9D-17, 1.4D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.604342 1 N dyz 11 0.586286 1 N dxy - 13 -0.162661 1 N dyy - - Vector 11 Occ=0.000000D+00 E= 1.615513D+00 - MO Center= 6.0D-17, -3.8D-16, -4.2D-17, r^2= 7.0D-01 + 15 -0.871352 1 N dzz 13 0.808670 1 N dyy + 12 -0.291795 1 N dxz 14 0.279725 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.638431D+00 + MO Center= -3.2D-17, 2.6D-17, 2.3D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.587538 1 N dxy 14 -0.629616 1 N dyz - 13 -0.156304 1 N dyy - - Vector 12 Occ=0.000000D+00 E= 1.615513D+00 - MO Center= 1.9D-16, 5.5D-17, 5.1D-17, r^2= 7.0D-01 + 10 0.917865 1 N dxx 13 -0.556077 1 N dyy + 11 -0.469503 1 N dxy 14 0.413170 1 N dyz + 15 -0.361788 1 N dzz 12 -0.208995 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.638431D+00 + MO Center= 1.7D-16, 1.5D-16, 3.9D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.475290 1 N dxz 13 -0.469691 1 N dyy - 15 0.424432 1 N dzz - - Vector 13 Occ=0.000000D+00 E= 1.615513D+00 - MO Center= -2.7D-16, -2.1D-16, 4.4D-16, r^2= 7.0D-01 + 11 1.613320 1 N dxy 12 0.371653 1 N dxz + 10 0.290383 1 N dxx 13 -0.158544 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.638431D+00 + MO Center= 3.4D-18, -9.4D-17, -4.8D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.875109 1 N dxz 15 -0.815482 1 N dzz - 13 0.625157 1 N dyy 10 0.190325 1 N dxx - 11 0.179424 1 N dxy - - Vector 14 Occ=0.000000D+00 E= 1.615513D+00 - MO Center= -2.9D-17, -1.2D-16, 6.3D-17, r^2= 7.0D-01 + 14 1.503369 1 N dyz 12 -0.617257 1 N dxz + 15 0.297404 1 N dzz 10 -0.260414 1 N dxx + 11 0.208831 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.638431D+00 + MO Center= -3.2D-16, -1.7D-16, 3.7D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.967664 1 N dxx 13 -0.581102 1 N dyy - 15 -0.386562 1 N dzz 11 -0.296800 1 N dxy - 12 -0.235295 1 N dxz - - Vector 15 Occ=0.000000D+00 E= 2.929418D+00 - MO Center= 1.5D-17, -1.1D-17, -2.0D-18, r^2= 9.1D-01 + 12 1.533638 1 N dxz 14 0.696801 1 N dyz + 11 -0.361675 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 2.766371D+00 + MO Center= 4.6D-17, 9.8D-17, 6.5D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.613994 1 N s 10 -1.260562 1 N dxx - 13 -1.260562 1 N dyy 15 -1.260562 1 N dzz - 2 1.229685 1 N s 1 -0.434030 1 N s - + 3 1.657064 1 N s 10 -1.268273 1 N dxx + 13 -1.268273 1 N dyy 15 -1.268273 1 N dzz + 2 1.194549 1 N s 1 -0.432066 1 N s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 6 8 9 11 - overlap 1.000 0.999 0.795 0.601 0.760 0.771 0.598 0.721 0.999 0.902 + beta 1 2 3 4 5 6 8 6 9 12 + overlap 1.000 0.999 0.878 0.980 0.882 0.671 0.867 0.712 0.999 0.625 alpha 11 12 13 14 15 - beta 12 10 13 14 15 - overlap 0.771 0.881 0.963 0.942 1.000 + beta 13 10 12 11 15 + overlap 0.607 0.874 0.696 0.778 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7510 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.66E-4 2.67E-4 2.68E-4 4.47E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.10 0.10 0.11 0.11 0.11 0.11 1.83E-2 0.0 0.0 0.0 +dft:xcrho 36 51 66 2.50E-2 2.75E-2 3.00E-2 2.65E-2 2.69E-2 2.78E-2 4.22E-4 0.0 0.0 0.0 +dft:tabcd 36 51 66 1.50E-2 1.67E-2 2.10E-2 1.77E-2 1.82E-2 1.87E-2 2.84E-4 0.0 0.0 0.0 +dft:ebf 36 51 66 6.00E-3 7.25E-3 8.00E-3 7.24E-3 7.40E-3 7.81E-3 1.18E-4 0.0 0.0 0.0 +dft:excf 36 51 66 2.30E-2 2.40E-2 2.60E-2 2.24E-2 2.32E-2 2.45E-2 3.71E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 6.25E-4 6.26E-4 6.29E-4 4.84E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.22E-5 4.39E-5 4.63E-5 7.71E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.09E-3 1.09E-3 1.09E-3 9.10E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 3.82E-3 3.83E-3 3.83E-3 6.38E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.10 0.10 0.11 0.11 0.11 0.11 1.84E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 0.0 0.0 2.26E-3 2.33E-3 2.35E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 5.00E-3 4.92E-3 4.93E-3 4.94E-3 4.94E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.13 0.13 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +dft:total 1 1 1 0.14 0.14 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.038420 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F T T 0.000000 1.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.038 local + S12g(GGA-part) Exchange Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 14.2 + Time prior to 1st pass: 14.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5335524665 -5.45D+01 3.46D-02 1.12D-01 14.2 + 3.76D-03 1.14D-02 + d= 0,ls=0.0,diis 2 -54.5548718319 -2.13D-02 1.39D-02 4.75D-02 14.2 + 7.30D-03 2.31D-02 + d= 0,ls=0.0,diis 3 -54.5755992934 -2.07D-02 6.18D-04 8.44D-05 14.2 + 3.14D-04 8.42D-06 + d= 0,ls=0.0,diis 4 -54.5756317675 -3.25D-05 9.07D-06 8.17D-08 14.2 + 5.66D-05 6.69D-07 + d= 0,ls=0.0,diis 5 -54.5756319508 -1.83D-07 1.06D-06 2.55D-10 14.2 + 8.19D-07 1.72D-10 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + + + Total DFT energy = -54.575631950752 + One electron energy = -73.908954043765 + Coulomb energy = 26.082504928858 + Exchange-Corr. energy = -6.749182835846 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999398532 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.411160D+01 + MO Center= 9.8D-18, -2.3D-18, 1.3D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999786 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.379030D-01 + MO Center= -1.8D-15, -1.9D-15, -1.8D-15, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.606743 1 N s 3 0.470216 1 N s + 1 -0.252778 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.044810D-01 + MO Center= -1.3D-16, -5.6D-16, 2.1D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.641795 1 N pz 5 -0.431194 1 N py + 9 0.286684 1 N pz 8 -0.192610 1 N py + + Vector 4 Occ=1.000000D+00 E=-3.044810D-01 + MO Center= 1.9D-15, 1.7D-15, 6.4D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.556189 1 N px 5 0.491600 1 N py + 7 0.248444 1 N px 6 0.240092 1 N pz + 8 0.219593 1 N py + + Vector 5 Occ=1.000000D+00 E=-3.044810D-01 + MO Center= -6.9D-16, 2.0D-16, -1.6D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.537106 1 N px 5 -0.425514 1 N py + 6 -0.372982 1 N pz 7 0.239920 1 N px + 8 -0.190073 1 N py 9 -0.166607 1 N pz + + Vector 6 Occ=0.000000D+00 E= 3.833431D-01 + MO Center= -5.6D-15, 1.9D-16, 1.6D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.055560 1 N px 4 -0.814779 1 N px + 9 -0.300324 1 N pz 6 0.231818 1 N pz + + Vector 7 Occ=0.000000D+00 E= 3.833431D-01 + MO Center= -2.5D-15, -1.0D-14, -7.9D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.853393 1 N py 5 -0.658728 1 N py + 9 0.657137 1 N pz 6 -0.507239 1 N pz + 7 0.212888 1 N px 4 -0.164327 1 N px + + Vector 8 Occ=0.000000D+00 E= 3.833431D-01 + MO Center= -1.3D-16, 6.6D-16, -7.1D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.826684 1 N pz 8 -0.690016 1 N py + 6 -0.638111 1 N pz 5 0.532619 1 N py + 7 0.214246 1 N px 4 -0.165375 1 N px + + Vector 9 Occ=0.000000D+00 E= 4.730937D-01 + MO Center= 8.2D-15, 9.5D-15, 6.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.984777 1 N s 2 -1.281183 1 N s + 10 -0.308905 1 N dxx 13 -0.308905 1 N dyy + 15 -0.308905 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.357318D+00 + MO Center= 1.8D-18, 3.8D-16, 9.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.932291 1 N dzz 13 -0.692189 1 N dyy + 14 -0.308771 1 N dyz 12 -0.276563 1 N dxz + 10 -0.240102 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.357318D+00 + MO Center= 1.2D-16, 2.2D-16, 2.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.327111 1 N dxy 12 1.100033 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.357318D+00 + MO Center= 9.8D-17, -1.0D-16, 1.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.246933 1 N dyz 12 -0.821653 1 N dxz + 11 0.773700 1 N dxy 10 0.225701 1 N dxx + 13 -0.181059 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.357318D+00 + MO Center= 4.0D-16, 1.6D-16, 1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.939036 1 N dxx 13 -0.636821 1 N dyy + 14 -0.471353 1 N dyz 15 -0.302214 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.357318D+00 + MO Center= 2.3D-16, 2.6D-16, 6.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.053841 1 N dyz 12 1.018797 1 N dxz + 11 -0.777016 1 N dxy 13 -0.280894 1 N dyy + 15 0.192917 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.677422D+00 + MO Center= -5.0D-17, -4.8D-17, 3.9D-18, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.659512 1 N s 10 -1.268418 1 N dxx + 13 -1.268418 1 N dyy 15 -1.268418 1 N dzz + 2 1.195785 1 N s 1 -0.433666 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.406370D+01 + MO Center= 3.5D-19, -5.6D-18, 2.6D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000565 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.623198D-01 + MO Center= -7.5D-16, -7.8D-16, -7.6D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.561353 1 N s 2 0.540092 1 N s + 1 -0.247818 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.502285D-01 + MO Center= 1.4D-16, -2.0D-16, -2.4D-16, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.628073 1 N px 7 0.396952 1 N px + 6 -0.250604 1 N pz 5 -0.190007 1 N py + 9 -0.158386 1 N pz + + Vector 4 Occ=0.000000D+00 E=-1.502285D-01 + MO Center= 4.3D-16, 4.9D-16, 8.4D-16, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.561533 1 N pz 9 0.354898 1 N pz + 4 0.310500 1 N px 5 0.285747 1 N py + 7 0.196241 1 N px 8 0.180597 1 N py + + Vector 5 Occ=0.000000D+00 E=-1.502285D-01 + MO Center= -6.9D-17, 2.6D-16, -3.5D-16, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.612884 1 N py 8 0.387352 1 N py + 6 -0.339498 1 N pz 9 -0.214568 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.753621D-01 + MO Center= -4.6D-15, 1.1D-16, -3.5D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.059768 1 N px 4 -0.910253 1 N px + + Vector 7 Occ=0.000000D+00 E= 4.753621D-01 + MO Center= 2.1D-16, -1.6D-15, -3.3D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.953202 1 N pz 6 -0.818721 1 N pz + 8 0.466223 1 N py 5 -0.400447 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.753621D-01 + MO Center= -1.2D-16, -2.5D-15, 1.2D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.954988 1 N py 5 -0.820255 1 N py + 9 -0.463626 1 N pz 6 0.398216 1 N pz + + Vector 9 Occ=0.000000D+00 E= 5.604048D-01 + MO Center= 4.7D-15, 4.0D-15, 2.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.988194 1 N s 2 -1.288135 1 N s + 10 -0.330904 1 N dxx 13 -0.330904 1 N dyy + 15 -0.330904 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.516577D+00 + MO Center= -3.8D-17, 7.0D-17, 8.5D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.981947 1 N dxx 15 -0.516572 1 N dzz + 13 -0.465375 1 N dyy 11 0.226162 1 N dxy + 14 -0.205853 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.516577D+00 + MO Center= -2.9D-17, 2.1D-17, 2.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.874987 1 N dyy 15 -0.808767 1 N dzz + 11 0.334499 1 N dxy 14 -0.191199 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.516577D+00 + MO Center= 2.4D-16, 5.3D-17, 3.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.412900 1 N dxz 14 0.840934 1 N dyz + 11 0.528612 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.516577D+00 + MO Center= 4.6D-17, -7.3D-17, 1.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.473019 1 N dyz 12 -0.879953 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.516577D+00 + MO Center= -1.4D-16, 3.6D-17, 3.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.599227 1 N dxy 12 -0.463503 1 N dxz + 15 0.245598 1 N dzz 14 -0.210030 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.826862D+00 + MO Center= -3.0D-17, -3.6D-17, -8.3D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.626768 1 N s 10 -1.262857 1 N dxx + 13 -1.262857 1 N dyy 15 -1.262857 1 N dzz + 2 1.220037 1 N s 1 -0.434312 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 11 + overlap 1.000 0.999 0.867 0.814 0.930 0.935 0.863 0.880 0.999 0.867 + + + alpha 11 12 13 14 15 + beta 12 13 10 12 15 + overlap 0.720 0.860 0.939 0.652 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7524 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.18E-4 2.20E-4 2.22E-4 4.44E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.50E-2 5.92E-2 6.20E-2 6.15E-2 6.15E-2 6.15E-2 1.23E-2 0.0 0.0 0.0 +dft:xcrho 35 42 50 9.00E-3 1.00E-2 1.20E-2 9.62E-3 9.83E-3 1.01E-2 2.02E-4 0.0 0.0 0.0 +dft:tabcd 35 42 50 1.00E-2 1.17E-2 1.30E-2 1.22E-2 1.26E-2 1.33E-2 2.66E-4 0.0 0.0 0.0 +dft:ebf 35 42 50 2.00E-3 5.00E-3 7.00E-3 5.94E-3 6.21E-3 6.64E-3 1.33E-4 0.0 0.0 0.0 +dft:excf 35 42 50 1.20E-2 1.40E-2 1.60E-2 1.34E-2 1.39E-2 1.45E-2 2.90E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.17E-4 5.18E-4 5.21E-4 4.74E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.87E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.01E-4 9.02E-4 9.03E-4 9.03E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 3.19E-3 3.19E-3 3.19E-3 6.39E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.50E-2 5.92E-2 6.20E-2 6.21E-2 6.21E-2 6.21E-2 1.24E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 0.0 0.0 1.88E-3 1.94E-3 1.96E-3 2.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.00E-3 5.00E-3 5.02E-3 5.02E-3 5.02E-3 5.02E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.00E-2 9.25E-2 9.60E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 +dft:total 1 1 1 9.50E-2 9.80E-2 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.250000 + 2 F F T F F 0.000000 0.769080 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F T T 0.000000 0.750000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + Slater Exchange Functional 0.769 local + S12h(GGA-part) Exchange Functional 0.750 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 14.3 + Time prior to 1st pass: 14.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5410825524 -5.45D+01 3.01D-02 1.10D-01 14.3 + 3.30D-03 6.53D-03 + d= 0,ls=0.0,diis 2 -54.5731606768 -3.21D-02 8.91D-03 2.31D-02 14.3 + 6.35D-03 1.70D-02 + d= 0,ls=0.0,diis 3 -54.5837516738 -1.06D-02 5.21D-04 2.52D-05 14.3 + 1.04D-03 1.17D-04 + d= 0,ls=0.0,diis 4 -54.5838179010 -6.62D-05 4.48D-05 1.74D-07 14.3 + 1.30D-04 1.90D-06 + d= 0,ls=0.0,diis 5 -54.5838186773 -7.76D-07 2.65D-06 1.83D-09 14.3 + 1.30D-06 1.80D-10 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + + + Total DFT energy = -54.583818677323 + One electron energy = -73.922974407495 + Coulomb energy = 26.100879778918 + Exchange-Corr. energy = -6.761724048746 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999406538 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.450984D+01 + MO Center= 9.0D-18, 2.5D-18, -1.8D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000150 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.459045D-01 + MO Center= -1.1D-15, -1.2D-15, -1.1D-15, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.606301 1 N s 3 0.469380 1 N s + 1 -0.252428 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.743813D-01 + MO Center= 4.1D-17, -2.8D-16, -6.0D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.611011 1 N px 5 -0.484277 1 N py + 7 0.270508 1 N px 8 -0.214400 1 N py + + Vector 4 Occ=1.000000D+00 E=-3.743813D-01 + MO Center= 8.8D-17, 1.6D-17, -5.0D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.559389 1 N pz 5 -0.400197 1 N py + 4 -0.371977 1 N px 9 0.247654 1 N pz + 8 -0.177176 1 N py 7 -0.164682 1 N px + + Vector 5 Occ=1.000000D+00 E=-3.743813D-01 + MO Center= 7.1D-16, 1.0D-15, 1.3D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.543087 1 N pz 5 0.465573 1 N py + 4 0.315815 1 N px 9 0.240437 1 N pz + 8 0.206119 1 N py + + Vector 6 Occ=0.000000D+00 E= 4.319019D-01 + MO Center= -3.1D-15, -9.4D-16, 2.3D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.863282 1 N px 4 -0.664628 1 N px + 9 -0.628746 1 N pz 6 0.484063 1 N pz + 8 0.257791 1 N py 5 -0.198470 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.319019D-01 + MO Center= -4.5D-15, -3.1D-15, -7.5D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.885934 1 N pz 6 -0.682068 1 N pz + 7 0.535260 1 N px 4 -0.412089 1 N px + 8 0.368310 1 N py 5 -0.283556 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.319019D-01 + MO Center= 7.3D-16, -1.7D-15, 3.1D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.002460 1 N py 5 -0.771779 1 N py + 7 -0.418658 1 N px 4 0.322319 1 N px + 9 -0.163810 1 N pz + + Vector 9 Occ=0.000000D+00 E= 5.197001D-01 + MO Center= 6.8D-15, 5.7D-15, 4.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.994810 1 N s 2 -1.273892 1 N s + 10 -0.316573 1 N dxx 13 -0.316573 1 N dyy + 15 -0.316573 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.436927D+00 + MO Center= -3.9D-17, 2.3D-16, -4.2D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.899967 1 N dyy 15 -0.638458 1 N dzz + 14 -0.479247 1 N dyz 11 -0.323296 1 N dxy + 12 0.306415 1 N dxz 10 -0.261508 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.436927D+00 + MO Center= 2.6D-16, 3.9D-17, 2.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.330573 1 N dyz 12 -0.650055 1 N dxz + 10 -0.457184 1 N dxx 11 -0.351913 1 N dxy + 13 0.347030 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.436927D+00 + MO Center= 2.6D-16, 4.5D-18, -9.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.034962 1 N dxy 10 -0.623034 1 N dxx + 14 -0.623458 1 N dyz 12 -0.586595 1 N dxz + 15 0.400321 1 N dzz 13 0.222713 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.436927D+00 + MO Center= 2.7D-16, 1.6D-17, 1.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.896690 1 N dxz 11 -0.797363 1 N dxy + 15 0.644709 1 N dzz 10 -0.575418 1 N dxx + 14 -0.238839 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.436927D+00 + MO Center= 1.4D-16, 2.6D-16, 2.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.155592 1 N dxz 11 1.031845 1 N dxy + 14 0.744416 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.787465D+00 + MO Center= -2.9D-17, -3.6D-17, -5.4D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.647675 1 N s 10 -1.266520 1 N dxx + 13 -1.266520 1 N dyy 15 -1.266520 1 N dzz + 2 1.203776 1 N s 1 -0.433337 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.444936D+01 + MO Center= -3.1D-18, 1.5D-17, 3.2D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001395 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.206974D-01 + MO Center= 3.3D-16, 4.3D-16, 5.0D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.560607 1 N s 2 0.536358 1 N s + 1 -0.245604 1 N s + + Vector 3 Occ=0.000000D+00 E=-8.560116D-02 + MO Center= -6.8D-16, -1.2D-16, -2.6D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.647973 1 N px 7 0.496827 1 N px + + Vector 4 Occ=0.000000D+00 E=-8.560116D-02 + MO Center= -3.1D-17, -5.5D-17, 5.6D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.497866 1 N py 6 -0.417843 1 N pz + 8 0.381734 1 N py 9 -0.320377 1 N pz + + Vector 5 Occ=0.000000D+00 E=-8.560116D-02 + MO Center= 7.2D-17, -5.2D-16, -6.6D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.501109 1 N pz 5 0.414735 1 N py + 9 0.384221 1 N pz 8 0.317994 1 N py + + Vector 6 Occ=0.000000D+00 E= 5.405789D-01 + MO Center= -1.3D-15, 7.7D-16, -8.8D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.778434 1 N px 4 0.712191 1 N px + 9 -0.515776 1 N pz 6 0.471884 1 N pz + 8 0.452352 1 N py 5 -0.413857 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.405789D-01 + MO Center= 5.6D-16, 2.5D-16, -6.5D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.747440 1 N pz 6 0.683834 1 N pz + 7 0.660848 1 N px 4 -0.604611 1 N px + 8 0.284989 1 N py 5 -0.260737 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.405789D-01 + MO Center= -5.2D-16, -2.5D-15, -1.4D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.889250 1 N py 5 0.813576 1 N py + 9 -0.501911 1 N pz 6 0.459199 1 N pz + 7 -0.184190 1 N px 4 0.168516 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.055020D-01 + MO Center= 1.5D-15, 1.6D-15, 3.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.997022 1 N s 2 -1.281605 1 N s + 10 -0.338266 1 N dxx 13 -0.338266 1 N dyy + 15 -0.338266 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.592838D+00 + MO Center= -4.6D-17, -8.6D-18, 3.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.208319 1 N dxy 13 0.666328 1 N dyy + 10 -0.413402 1 N dxx 14 0.403295 1 N dyz + 15 -0.252926 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.592838D+00 + MO Center= -5.0D-19, -7.6D-17, 5.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.107273 1 N dyz 15 -0.638891 1 N dzz + 10 0.627094 1 N dxx 12 -0.373124 1 N dxz + 11 -0.177738 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.592838D+00 + MO Center= -1.1D-16, 1.5D-16, 3.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.805133 1 N dyz 12 0.739608 1 N dxz + 15 -0.672896 1 N dzz 11 -0.562137 1 N dxy + 13 0.516985 1 N dyy 10 0.155911 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.592838D+00 + MO Center= -3.6D-17, -3.6D-17, -4.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.937861 1 N dxy 12 0.912997 1 N dxz + 10 0.573605 1 N dxx 13 -0.536978 1 N dyy + 14 -0.222335 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.592838D+00 + MO Center= -3.5D-16, -2.0D-16, 2.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.208557 1 N dxz 14 0.955838 1 N dyz + 11 -0.559280 1 N dxy 10 -0.287264 1 N dxx + 15 0.271506 1 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.910291D+00 + MO Center= -2.2D-17, -3.3D-17, -2.3D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.616174 1 N s 10 -1.260907 1 N dxx + 13 -1.260907 1 N dyy 15 -1.260907 1 N dzz + 2 1.228528 1 N s 1 -0.433990 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 8 6 9 12 + overlap 1.000 0.999 0.697 0.799 0.871 0.967 0.756 0.750 0.999 0.834 + + + alpha 11 12 13 14 15 + beta 13 11 11 10 15 + overlap 0.708 0.648 0.668 0.651 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7525 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.18E-4 2.20E-4 2.22E-4 4.43E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.85E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.80E-2 5.95E-2 6.00E-2 6.20E-2 6.20E-2 6.20E-2 1.24E-2 0.0 0.0 0.0 +dft:xcrho 35 42 50 8.00E-3 9.00E-3 1.10E-2 9.52E-3 9.83E-3 1.02E-2 2.04E-4 0.0 0.0 0.0 +dft:tabcd 35 42 50 1.10E-2 1.25E-2 1.50E-2 1.19E-2 1.25E-2 1.30E-2 2.60E-4 0.0 0.0 0.0 +dft:ebf 35 42 50 6.00E-3 7.50E-3 9.00E-3 5.93E-3 6.16E-3 6.60E-3 1.32E-4 0.0 0.0 0.0 +dft:excf 35 42 50 1.10E-2 1.40E-2 1.60E-2 1.35E-2 1.39E-2 1.46E-2 2.92E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.75E-3 2.00E-3 5.31E-4 5.31E-4 5.32E-4 4.84E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.76E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.75E-3 2.00E-3 9.08E-4 9.11E-4 9.13E-4 9.13E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.18E-3 3.19E-3 3.19E-3 6.37E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.80E-2 5.95E-2 6.00E-2 6.26E-2 6.26E-2 6.26E-2 1.25E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.75E-3 2.00E-3 1.89E-3 1.96E-3 1.98E-3 2.61E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.75E-3 5.00E-3 5.19E-3 5.19E-3 5.19E-3 5.19E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.20E-2 9.50E-2 9.80E-2 1.00E-1 1.00E-1 1.00E-1 1.00E-1 0.0 0.0 0.0 +dft:total 1 1 1 9.70E-2 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F T T T 0.000000 1.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA Method XC Functional + SOGGA gradient correction 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 14.4 + Time prior to 1st pass: 14.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.2335734697 -5.42D+01 3.32D-02 1.16D-01 14.4 + 2.68D-03 1.37D-02 + d= 0,ls=0.0,diis 2 -54.2545507252 -2.10D-02 1.37D-02 4.45D-02 14.4 + 7.15D-03 2.10D-02 + d= 0,ls=0.0,diis 3 -54.2732214977 -1.87D-02 1.21D-03 3.44D-04 14.4 + 9.92D-05 3.67D-05 + d= 0,ls=0.0,diis 4 -54.2733408953 -1.19D-04 1.81D-05 3.94D-07 14.4 + 9.50D-05 1.79D-06 + d= 0,ls=0.0,diis 5 -54.2733414548 -5.60D-07 5.14D-07 6.62D-11 14.5 + 5.02D-07 1.27D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.273341454789 + One electron energy = -73.858762099429 + Coulomb energy = 26.019617778444 + Exchange-Corr. energy = -6.434197133804 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999394440 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.404418D+01 + MO Center= -5.5D-18, -8.7D-18, -1.3D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998331 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.189749D-01 + MO Center= -1.8D-15, -1.6D-15, -1.4D-15, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.592611 1 N s 3 0.487732 1 N s + 1 -0.253489 1 N s + + Vector 3 Occ=1.000000D+00 E=-2.978487D-01 + MO Center= 8.2D-16, -3.0D-16, -6.3D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.746508 1 N px 7 0.335041 1 N px + 6 -0.220813 1 N pz + + Vector 4 Occ=1.000000D+00 E=-2.978487D-01 + MO Center= -1.1D-16, 1.9D-15, 3.4D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.749968 1 N py 8 0.336594 1 N py + 6 0.191113 1 N pz + + Vector 5 Occ=1.000000D+00 E=-2.978487D-01 + MO Center= 1.9D-16, -6.7D-16, 1.1D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.722425 1 N pz 9 0.324233 1 N pz + 5 -0.208758 1 N py 4 0.204213 1 N px + + Vector 6 Occ=0.000000D+00 E= 3.884994D-01 + MO Center= -2.0D-15, 4.8D-16, 8.8D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.987533 1 N px 4 -0.763326 1 N px + 9 -0.422424 1 N pz 6 0.326518 1 N pz + 8 -0.225630 1 N py 5 0.174403 1 N py + + Vector 7 Occ=0.000000D+00 E= 3.884994D-01 + MO Center= -3.2D-15, -7.4D-15, -3.7D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.913740 1 N py 5 -0.706287 1 N py + 9 0.454917 1 N pz 7 0.403364 1 N px + 6 -0.351634 1 N pz 4 -0.311785 1 N px + + Vector 8 Occ=0.000000D+00 E= 3.884994D-01 + MO Center= -6.8D-16, 1.5D-15, -2.4D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.905086 1 N pz 6 -0.699598 1 N pz + 8 -0.564573 1 N py 5 0.436394 1 N py + 7 0.258164 1 N px 4 -0.199551 1 N px + + Vector 9 Occ=0.000000D+00 E= 4.812339D-01 + MO Center= 6.0D-15, 5.4D-15, 5.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.974979 1 N s 2 -1.290733 1 N s + 10 -0.305085 1 N dxx 13 -0.305085 1 N dyy + 15 -0.305085 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.368257D+00 + MO Center= -2.1D-17, 7.4D-17, -9.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.222806 1 N dxy 15 0.604072 1 N dzz + 12 -0.514557 1 N dxz 14 -0.379644 1 N dyz + 10 -0.318919 1 N dxx 13 -0.285153 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.368257D+00 + MO Center= 2.2D-16, -9.9D-17, 3.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.853373 1 N dxy 14 0.729693 1 N dyz + 12 -0.646925 1 N dxz 15 -0.614704 1 N dzz + 13 0.523690 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.368257D+00 + MO Center= -8.0D-17, -7.2D-17, 1.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.131535 1 N dyz 12 -0.777835 1 N dxz + 13 -0.546906 1 N dyy 11 -0.450104 1 N dxy + 15 0.334057 1 N dzz 10 0.212848 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.368257D+00 + MO Center= 1.9D-16, 1.9D-16, 1.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.784259 1 N dxx 12 0.737319 1 N dxz + 11 0.698937 1 N dxy 13 -0.563055 1 N dyy + 15 -0.221204 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.368257D+00 + MO Center= 3.3D-16, 2.8D-16, 1.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.080765 1 N dxz 14 1.018455 1 N dyz + 10 -0.479208 1 N dxx 15 0.310985 1 N dzz + 11 0.292224 1 N dxy 13 0.168224 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.680430D+00 + MO Center= -1.7D-17, -3.2D-17, 5.1D-17, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.666143 1 N s 10 -1.269355 1 N dxx + 13 -1.269355 1 N dyy 15 -1.269355 1 N dzz + 2 1.192576 1 N s 1 -0.436102 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.398411D+01 + MO Center= 6.0D-18, 1.6D-17, 2.7D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999897 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.481804D-01 + MO Center= -8.6D-16, -7.7D-16, -8.5D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.559293 1 N s 2 0.531922 1 N s + 1 -0.246716 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.374509D-01 + MO Center= 5.4D-16, 7.8D-17, -1.8D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.675380 1 N px 7 0.434691 1 N px + + Vector 4 Occ=0.000000D+00 E=-1.374509D-01 + MO Center= -5.8D-17, 1.2D-16, -1.6D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.647299 1 N py 8 0.416617 1 N py + 6 -0.202397 1 N pz 4 -0.164600 1 N px + + Vector 5 Occ=0.000000D+00 E=-1.374509D-01 + MO Center= -4.8D-17, 1.9D-16, 8.7D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.658838 1 N pz 9 0.424045 1 N pz + 5 0.221727 1 N py + + Vector 6 Occ=0.000000D+00 E= 4.924714D-01 + MO Center= -8.2D-16, 2.6D-16, -4.2D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.011234 1 N px 4 -0.873670 1 N px + 8 -0.318012 1 N py 5 0.274751 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.924714D-01 + MO Center= -1.1D-15, -3.8D-15, -2.7D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.839960 1 N py 5 -0.725696 1 N py + 9 0.600846 1 N pz 6 -0.519110 1 N pz + 7 0.242003 1 N px 4 -0.209082 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.924714D-01 + MO Center= 2.8D-16, 7.6D-16, -1.2D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.873332 1 N pz 6 -0.754528 1 N pz + 8 -0.564314 1 N py 5 0.487547 1 N py + 7 -0.209655 1 N px 4 0.181134 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.787045D-01 + MO Center= 1.7D-15, 2.8D-15, 4.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.988243 1 N s 2 -1.288370 1 N s + 10 -0.331970 1 N dxx 13 -0.331970 1 N dyy + 15 -0.331970 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.519954D+00 + MO Center= -2.8D-17, 1.8D-16, -3.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.982099 1 N dxz 11 -0.695434 1 N dxy + 13 0.644732 1 N dyy 10 -0.594866 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.519954D+00 + MO Center= 1.8D-16, 9.5D-17, -3.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.065582 1 N dxz 10 0.674980 1 N dxx + 14 0.639301 1 N dyz 15 -0.486589 1 N dzz + 13 -0.188392 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.519954D+00 + MO Center= -1.3D-16, 4.8D-17, -1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.016032 1 N dxy 14 0.769400 1 N dyz + 13 0.635487 1 N dyy 15 -0.423667 1 N dzz + 12 -0.345388 1 N dxz 10 -0.211819 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.519954D+00 + MO Center= 3.9D-17, 2.2D-17, 2.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.264074 1 N dyz 15 0.675720 1 N dzz + 10 -0.340023 1 N dxx 13 -0.335697 1 N dyy + 12 0.170229 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.519954D+00 + MO Center= 2.8D-17, 1.7D-16, 1.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.216804 1 N dxy 12 0.867032 1 N dxz + 14 -0.627411 1 N dyz 15 0.353062 1 N dzz + 13 -0.179703 1 N dyy 10 -0.173359 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 2.835029D+00 + MO Center= -4.1D-17, 1.1D-18, -2.4D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.627425 1 N s 10 -1.262593 1 N dxx + 13 -1.262593 1 N dyy 15 -1.262593 1 N dzz + 2 1.223371 1 N s 1 -0.436411 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 14 + overlap 1.000 0.999 0.959 0.791 0.810 0.902 0.974 0.902 0.999 0.640 + + + alpha 11 12 13 14 15 + beta 12 13 11 13 15 + overlap 0.933 0.666 0.771 0.696 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7517 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.26E-4 2.28E-4 2.31E-4 4.63E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.89E-2 1.89E-2 1.89E-2 1.89E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.50E-2 5.82E-2 6.00E-2 6.21E-2 6.21E-2 6.21E-2 1.24E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 8.00E-3 9.50E-3 1.10E-2 9.62E-3 9.82E-3 1.02E-2 2.05E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.20E-2 1.25E-2 1.30E-2 1.23E-2 1.25E-2 1.29E-2 2.58E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 3.00E-3 4.00E-3 5.00E-3 5.88E-3 6.11E-3 6.34E-3 1.27E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.30E-2 1.42E-2 1.60E-2 1.34E-2 1.40E-2 1.48E-2 2.97E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 5.29E-4 5.30E-4 5.32E-4 4.84E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.72E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.94E-4 8.96E-4 8.97E-4 8.97E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.19E-3 3.19E-3 3.19E-3 6.39E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.70E-2 6.02E-2 6.20E-2 6.27E-2 6.27E-2 6.27E-2 1.25E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.75E-3 2.00E-3 1.89E-3 1.95E-3 1.97E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 4.25E-3 6.00E-3 5.04E-3 5.06E-3 5.06E-3 5.06E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.60E-2 8.92E-2 9.30E-2 9.43E-2 9.43E-2 9.43E-2 9.43E-2 0.0 0.0 0.0 +dft:total 1 1 1 9.10E-2 9.52E-2 9.90E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 T T T T T 1.000000 1.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA11 Method XC Functional + SOGGA11 gradient correction 1.000 + SOGGA11 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 14.5 + Time prior to 1st pass: 14.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5465321209 -5.45D+01 3.99D-02 1.61D-01 14.5 + 5.63D-03 5.99D-03 + d= 0,ls=0.0,diis 2 -54.5737606713 -2.72D-02 1.94D-02 7.63D-02 14.5 + 9.58D-03 2.40D-02 + d= 0,ls=0.0,diis 3 -54.6013289587 -2.76D-02 3.20D-03 3.93D-03 14.5 + 4.83D-03 2.99D-03 + d= 0,ls=0.0,diis 4 -54.6032016632 -1.87D-03 5.47D-04 5.00D-05 14.5 + 1.06D-03 1.08D-04 + d= 0,ls=0.0,diis 5 -54.6032428499 -4.12D-05 5.79D-05 3.85D-07 14.5 + 1.57D-04 3.43D-06 + d= 0,ls=0.0,diis 6 -54.6032436817 -8.32D-07 6.06D-06 8.49D-09 14.6 + 7.25D-06 8.85D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.603243681743 + One electron energy = -73.962543856700 + Coulomb energy = 26.149311589966 + Exchange-Corr. energy = -6.790011415009 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999448927 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.413909D+01 + MO Center= 4.1D-18, -8.8D-18, 6.1D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998282 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.223710D-01 + MO Center= 1.7D-16, 2.8D-16, -1.3D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.606677 1 N s 3 0.460510 1 N s + 1 -0.253163 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.068177D-01 + MO Center= -2.2D-16, -1.4D-16, -9.3D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.642498 1 N px 5 0.410993 1 N py + 7 0.271206 1 N px 6 0.210658 1 N pz + 8 0.173485 1 N py + + Vector 4 Occ=1.000000D+00 E=-3.068177D-01 + MO Center= 3.2D-17, -1.5D-16, 1.4D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.562929 1 N py 6 -0.523110 1 N pz + 8 0.237619 1 N py 9 -0.220811 1 N pz + 4 -0.188581 1 N px + + Vector 5 Occ=1.000000D+00 E=-3.068177D-01 + MO Center= 6.5D-17, 1.1D-16, 7.6D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.555045 1 N pz 4 -0.421580 1 N px + 5 0.374555 1 N py 9 0.234291 1 N pz + 7 -0.177954 1 N px 8 0.158104 1 N py + + Vector 6 Occ=0.000000D+00 E= 3.562907D-01 + MO Center= 4.1D-16, 9.2D-17, -2.1D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.974458 1 N px 4 -0.739961 1 N px + 9 -0.478427 1 N pz 6 0.363297 1 N pz + 8 0.191991 1 N py + + Vector 7 Occ=0.000000D+00 E= 3.562907D-01 + MO Center= -1.6D-16, -4.9D-16, -4.9D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.780446 1 N pz 8 0.741640 1 N py + 6 -0.592637 1 N pz 5 -0.563170 1 N py + 7 0.237054 1 N px 4 -0.180008 1 N px + + Vector 8 Occ=0.000000D+00 E= 3.562907D-01 + MO Center= 1.4D-16, -1.8D-16, 1.4D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.792736 1 N py 9 -0.614274 1 N pz + 5 -0.601970 1 N py 6 0.466453 1 N pz + 7 -0.457776 1 N px 4 0.347615 1 N px + + Vector 9 Occ=0.000000D+00 E= 4.990007D-01 + MO Center= -3.7D-16, 5.5D-16, 4.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.994275 1 N s 2 -1.273601 1 N s + 10 -0.315243 1 N dxx 13 -0.315243 1 N dyy + 15 -0.315243 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.367030D+00 + MO Center= 1.1D-16, 1.1D-17, 2.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.984854 1 N dzz 10 -0.516408 1 N dxx + 13 -0.468446 1 N dyy 14 -0.204303 1 N dyz + 11 0.201731 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.367030D+00 + MO Center= 8.0D-17, -2.5D-16, -7.8D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.283644 1 N dyz 11 1.040390 1 N dxy + 12 -0.500002 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.367030D+00 + MO Center= -6.2D-17, -2.0D-17, -6.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.340570 1 N dxz 14 0.757140 1 N dyz + 13 -0.404792 1 N dyy 10 0.360117 1 N dxx + 11 -0.196313 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 1.367030D+00 + MO Center= 1.0D-16, -2.7D-16, -5.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.972579 1 N dxz 11 0.744872 1 N dxy + 13 0.638435 1 N dyy 10 -0.521171 1 N dxx + 14 -0.336624 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 1.367030D+00 + MO Center= -9.4D-17, -7.6D-17, 7.4D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.132925 1 N dxy 14 -0.789901 1 N dyz + 10 0.570610 1 N dxx 13 -0.454302 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.691109D+00 + MO Center= 2.2D-17, 2.2D-17, 4.5D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.650837 1 N s 10 -1.266836 1 N dxx + 13 -1.266836 1 N dyy 15 -1.266836 1 N dzz + 2 1.203870 1 N s 1 -0.437113 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.406479D+01 + MO Center= -6.4D-18, 1.7D-17, -3.3D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001809 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.440184D-01 + MO Center= 3.1D-16, 2.5D-16, 1.4D-16, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.609434 1 N s 2 0.509919 1 N s + 1 -0.245326 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.311990D-01 + MO Center= -1.8D-16, 9.5D-17, 5.7D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.596061 1 N px 7 0.500698 1 N px + 5 -0.195951 1 N py 8 -0.164601 1 N py + + Vector 4 Occ=0.000000D+00 E=-1.311990D-01 + MO Center= 6.5D-18, -3.3D-17, -3.5D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.523924 1 N py 8 0.440102 1 N py + 6 0.302172 1 N pz 9 0.253828 1 N pz + 4 0.167266 1 N px + + Vector 5 Occ=0.000000D+00 E=-1.311990D-01 + MO Center= 1.2D-16, 1.9D-16, -9.6D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.549889 1 N pz 9 0.461913 1 N pz + 5 -0.284410 1 N py 8 -0.238908 1 N py + + Vector 6 Occ=0.000000D+00 E= 4.557766D-01 + MO Center= 6.1D-14, 2.3D-14, 1.9D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.067611 1 N s 2 -1.225694 1 N s + 10 -0.405304 1 N dxx 13 -0.405304 1 N dyy + 15 -0.405304 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 4.585162D-01 + MO Center= -2.1D-14, 9.3D-15, -3.4D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.852389 1 N pz 6 0.803913 1 N pz + 7 -0.518265 1 N px 4 0.488791 1 N px + 8 0.232063 1 N py 5 -0.218866 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.585162D-01 + MO Center= -1.9D-14, -4.2D-14, -1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.936199 1 N py 5 0.882958 1 N py + 7 -0.415384 1 N px 4 0.391761 1 N px + + Vector 9 Occ=0.000000D+00 E= 4.585162D-01 + MO Center= -2.1D-14, 9.5D-15, 1.6D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.779664 1 N px 4 0.735325 1 N px + 9 0.567844 1 N pz 6 -0.535551 1 N pz + 8 0.344523 1 N py 5 -0.324930 1 N py + + Vector 10 Occ=0.000000D+00 E= 1.537568D+00 + MO Center= 9.7D-17, 2.9D-17, -3.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.935497 1 N dzz 13 -0.750684 1 N dyy + 11 -0.209659 1 N dxy 10 -0.184813 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.537568D+00 + MO Center= -6.3D-18, 3.1D-16, 1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.355960 1 N dxy 10 -0.600004 1 N dxx + 13 0.312049 1 N dyy 15 0.287954 1 N dzz + 12 0.250287 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.537568D+00 + MO Center= -3.4D-17, 1.1D-16, 8.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.767546 1 N dxz 11 0.735507 1 N dxy + 10 0.697508 1 N dxx 14 -0.549685 1 N dyz + 13 -0.513221 1 N dyy 15 -0.184287 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.537568D+00 + MO Center= -3.9D-17, -2.6D-17, -1.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.393078 1 N dyz 11 0.650730 1 N dxy + 12 -0.554044 1 N dxz 10 0.306008 1 N dxx + 13 -0.262543 1 N dyy + + Vector 14 Occ=0.000000D+00 E= 1.537568D+00 + MO Center= -4.1D-16, -2.4D-16, 2.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.426989 1 N dxz 14 0.856531 1 N dyz + 11 -0.391145 1 N dxy 10 -0.160254 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 2.854936D+00 + MO Center= 3.2D-17, 1.6D-17, 5.0D-17, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.505972 1 N s 2 1.295036 1 N s + 10 -1.240906 1 N dxx 13 -1.240906 1 N dyy + 15 -1.240906 1 N dzz 1 -0.434680 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 9 8 7 6 10 + overlap 1.000 0.997 0.766 0.849 0.632 0.841 0.692 0.823 0.995 0.901 + + + alpha 11 12 13 14 15 + beta 13 14 11 12 15 + overlap 0.888 0.821 0.752 0.867 0.997 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7557 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.58E-4 2.60E-4 2.62E-4 4.37E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.60E-2 1.77E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 6 6 6 6.30E-2 6.52E-2 6.70E-2 6.85E-2 6.85E-2 6.85E-2 1.14E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 9.00E-3 1.02E-2 1.10E-2 1.17E-2 1.18E-2 1.23E-2 2.05E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.30E-2 1.52E-2 1.90E-2 1.45E-2 1.50E-2 1.57E-2 2.62E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 7.00E-3 8.25E-3 9.00E-3 7.08E-3 7.39E-3 7.88E-3 1.31E-4 0.0 0.0 0.0 +dft:excf 36 51 60 9.00E-3 1.20E-2 1.40E-2 1.09E-2 1.13E-2 1.20E-2 2.00E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 6.27E-4 6.28E-4 6.30E-4 4.85E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.22E-5 4.42E-5 4.63E-5 7.71E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.17E-3 1.18E-3 1.18E-3 9.82E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.75E-3 3.00E-3 3.88E-3 3.88E-3 3.88E-3 6.47E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 6.40E-2 6.62E-2 6.80E-2 6.92E-2 6.92E-2 6.92E-2 1.15E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 2.00E-3 3.00E-3 2.27E-3 2.35E-3 2.39E-3 2.63E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 5.00E-3 5.06E-3 5.08E-3 5.09E-3 5.09E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.40E-2 9.60E-2 9.90E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 +dft:total 1 1 1 0.10 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.401500 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 T T T T T 1.000000 1.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA11-X Method XC Functional + Hartree-Fock (Exact) Exchange 0.402 + SOGGA11-X gradient correction 1.000 + SOGGA11-X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 14.6 + Time prior to 1st pass: 14.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5307173669 -5.45D+01 2.63D-02 9.49D-02 14.6 + 3.90D-03 7.88D-03 + d= 0,ls=0.0,diis 2 -54.5640004347 -3.33D-02 5.98D-03 1.27D-02 14.6 + 5.62D-03 1.38D-02 + d= 0,ls=0.0,diis 3 -54.5701120505 -6.11D-03 5.48D-04 3.22D-05 14.6 + 1.49D-03 1.53D-04 + d= 0,ls=0.0,diis 4 -54.5702039975 -9.19D-05 6.74D-05 1.19D-06 14.6 + 1.16D-04 1.02D-06 + d= 0,ls=0.0,diis 5 -54.5702046736 -6.76D-07 4.46D-06 8.12D-09 14.6 + 3.96D-06 5.97D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.570204673599 + One electron energy = -73.886365032639 + Coulomb energy = 26.059360017094 + Exchange-Corr. energy = -6.743199658054 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999389222 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.476174D+01 + MO Center= -1.1D-17, 7.8D-18, 1.5D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001161 1 N s + + Vector 2 Occ=1.000000D+00 E=-9.149220D-01 + MO Center= -3.6D-16, -6.6D-16, -6.2D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.606209 1 N s 3 0.466132 1 N s + 1 -0.251048 1 N s + + Vector 3 Occ=1.000000D+00 E=-4.129516D-01 + MO Center= -8.2D-17, -2.0D-16, -8.7D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.711167 1 N px 7 0.320985 1 N px + 6 -0.279914 1 N pz + + Vector 4 Occ=1.000000D+00 E=-4.129516D-01 + MO Center= -4.5D-18, -1.7D-17, -1.9D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.589190 1 N py 6 -0.502365 1 N pz + 8 0.265931 1 N py 9 -0.226743 1 N pz + + Vector 5 Occ=1.000000D+00 E=-4.129516D-01 + MO Center= 3.0D-16, 5.6D-16, 6.4D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.524110 1 N pz 5 0.486791 1 N py + 4 0.306199 1 N px 9 0.236557 1 N pz + 8 0.219713 1 N py + + Vector 6 Occ=0.000000D+00 E= 4.713906D-01 + MO Center= -2.1D-15, -5.8D-16, 1.0D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.957795 1 N px 4 -0.741564 1 N px + 9 -0.471979 1 N pz 6 0.365425 1 N pz + 8 0.251813 1 N py 5 -0.194964 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.713906D-01 + MO Center= -2.1D-15, 9.4D-17, -4.4D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.981896 1 N pz 6 -0.760224 1 N pz + 7 0.488930 1 N px 4 -0.378550 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.713906D-01 + MO Center= 3.7D-16, -1.6D-15, -1.7D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.067597 1 N py 5 -0.826577 1 N py + 7 -0.217074 1 N px 4 0.168067 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.538632D-01 + MO Center= 3.8D-15, 2.0D-15, 3.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.992182 1 N s 2 -1.275591 1 N s + 10 -0.314250 1 N dxx 13 -0.314250 1 N dyy + 15 -0.314250 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.480345D+00 + MO Center= 1.1D-16, 6.0D-17, 3.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.983917 1 N dzz 10 -0.603255 1 N dxx + 13 -0.380662 1 N dyy 12 0.167956 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.480345D+00 + MO Center= 7.0D-17, -9.7D-17, -1.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.226113 1 N dyz 12 -1.043100 1 N dxz + 11 0.604193 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.480345D+00 + MO Center= 1.2D-16, -7.4D-17, -2.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.132857 1 N dxy 14 -1.121187 1 N dyz + 12 -0.657493 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.480345D+00 + MO Center= -2.3D-16, 2.3D-16, 2.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.123037 1 N dxy 12 1.112574 1 N dxz + 14 0.396297 1 N dyz 13 0.320987 1 N dyy + 10 -0.253792 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.480345D+00 + MO Center= -2.8D-16, 2.9D-16, -1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.861205 1 N dyy 10 -0.749358 1 N dxx + 12 -0.462184 1 N dxz 11 -0.294221 1 N dxy + 14 -0.261495 1 N dyz + + Vector 15 Occ=0.000000D+00 E= 2.856164D+00 + MO Center= 5.1D-17, -4.9D-17, 1.7D-17, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.651762 1 N s 10 -1.267081 1 N dxx + 13 -1.267081 1 N dyy 15 -1.267081 1 N dzz + 2 1.202020 1 N s 1 -0.431816 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.468399D+01 + MO Center= -3.6D-18, -9.9D-18, -2.2D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001672 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.733899D-01 + MO Center= 2.5D-16, 5.7D-16, 3.7D-16, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.577622 1 N s 2 0.536385 1 N s + 1 -0.247031 1 N s + + Vector 3 Occ=0.000000D+00 E=-6.870097D-02 + MO Center= -4.9D-16, -1.5D-16, -1.6D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.578892 1 N px 7 0.492682 1 N px + 5 0.165467 1 N py 6 0.163507 1 N pz + + Vector 4 Occ=0.000000D+00 E=-6.870097D-02 + MO Center= 5.7D-17, -7.6D-17, -3.0D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.599695 1 N pz 9 0.510388 1 N pz + 4 -0.171820 1 N px + + Vector 5 Occ=0.000000D+00 E=-6.870097D-02 + MO Center= 4.9D-17, -3.5D-16, 1.2D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.601479 1 N py 8 0.511906 1 N py + 4 -0.156818 1 N px + + Vector 6 Occ=0.000000D+00 E= 5.618591D-01 + MO Center= 3.3D-16, 1.4D-16, 3.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.713859 1 N px 4 0.676216 1 N px + 9 -0.662492 1 N pz 6 0.627558 1 N pz + 8 -0.310573 1 N py 5 0.294196 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.618591D-01 + MO Center= -1.9D-16, -2.9D-17, 2.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.762559 1 N pz 6 0.722348 1 N pz + 7 0.677141 1 N px 4 -0.641434 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.618591D-01 + MO Center= 5.4D-16, -1.9D-15, 3.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.971370 1 N py 5 0.920149 1 N py + 7 0.277185 1 N px 4 -0.262568 1 N px + 9 0.156697 1 N pz + + Vector 9 Occ=0.000000D+00 E= 6.122815D-01 + MO Center= -5.3D-16, 1.8D-15, -9.2D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.974483 1 N s 2 -1.299000 1 N s + 10 -0.322761 1 N dxx 13 -0.322761 1 N dyy + 15 -0.322761 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.634673D+00 + MO Center= -2.5D-16, -1.4D-16, -3.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.836827 1 N dyz 15 -0.811898 1 N dzz + 12 0.515553 1 N dxz 10 0.428650 1 N dxx + 13 0.383248 1 N dyy 11 -0.233082 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.634673D+00 + MO Center= 2.2D-16, -1.5D-16, -2.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.197043 1 N dyz 10 -0.704089 1 N dxx + 15 0.442162 1 N dzz 13 0.261926 1 N dyy + 12 0.169050 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.634673D+00 + MO Center= -3.0D-17, 2.1D-16, 8.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.889139 1 N dyz 11 0.825029 1 N dxy + 13 -0.645437 1 N dyy 10 0.485771 1 N dxx + 12 -0.415511 1 N dxz 15 0.159666 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 1.634673D+00 + MO Center= 2.8D-16, -5.8D-17, 1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.446055 1 N dxz 13 -0.506288 1 N dyy + 11 -0.335314 1 N dxy 15 0.330684 1 N dzz + 10 0.175605 1 N dxx + + Vector 14 Occ=0.000000D+00 E= 1.634673D+00 + MO Center= -3.2D-16, 3.8D-17, 1.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.460741 1 N dxy 12 0.664757 1 N dxz + 13 0.334065 1 N dyy 14 -0.269787 1 N dyz + 10 -0.231749 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 2.948533D+00 + MO Center= -2.3D-17, -2.0D-17, -4.2D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.637730 1 N s 10 -1.264920 1 N dxx + 13 -1.264920 1 N dyy 15 -1.264920 1 N dzz + 2 1.210105 1 N s 1 -0.431846 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 3 7 6 8 9 10 + overlap 1.000 0.998 0.694 0.799 0.698 0.902 0.873 0.947 0.998 0.802 + + + alpha 11 12 13 14 15 + beta 12 11 14 12 15 + overlap 0.680 0.575 0.873 0.720 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7531 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.17E-4 2.19E-4 2.21E-4 4.42E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 5.40E-2 5.47E-2 5.60E-2 5.80E-2 5.80E-2 5.80E-2 1.16E-2 0.0 0.0 0.0 +dft:xcrho 40 42 50 8.00E-3 9.50E-3 1.10E-2 9.33E-3 9.86E-3 1.05E-2 2.10E-4 0.0 0.0 0.0 +dft:tabcd 40 42 50 1.10E-2 1.17E-2 1.30E-2 1.23E-2 1.28E-2 1.34E-2 2.68E-4 0.0 0.0 0.0 +dft:ebf 40 42 50 5.00E-3 5.50E-3 6.00E-3 5.81E-3 6.14E-3 6.32E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 40 42 50 9.00E-3 1.02E-2 1.20E-2 8.75E-3 9.37E-3 9.87E-3 1.97E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 1.25E-3 2.00E-3 5.27E-4 5.28E-4 5.30E-4 4.81E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.68E-5 3.81E-5 7.63E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.94E-4 8.95E-4 8.96E-4 8.96E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.21E-3 3.21E-3 3.21E-3 6.42E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 5.40E-2 5.47E-2 5.60E-2 5.85E-2 5.85E-2 5.85E-2 1.17E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 0.0 0.0 1.87E-3 1.93E-3 1.95E-3 2.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 4.75E-3 5.00E-3 4.94E-3 4.96E-3 4.96E-3 4.96E-3 0.0 0.0 0.0 +dft:scf 1 1 1 8.20E-2 8.45E-2 8.80E-2 9.02E-2 9.02E-2 9.02E-2 9.02E-2 0.0 0.0 0.0 +dft:total 1 1 1 8.60E-2 9.02E-2 9.50E-2 9.77E-2 9.77E-2 9.77E-2 9.77E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 8.82D-05s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.079966 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F T F T T 1.000000 1.000000 + 47 F F F T F 0.000000 0.358830 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SSB-D Method XC Functional + Slater Exchange Functional 1.080 local + SSB-1 Exchange Functional 1.000 non-local + KT1 gradient correction 0.359 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + simplified PBE Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 14.7 + Time prior to 1st pass: 14.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.9776505469 -5.50D+01 3.54D-02 1.13D-01 14.7 + 3.97D-03 6.63D-03 + d= 0,ls=0.0,diis 2 -55.0021157964 -2.45D-02 1.33D-02 4.54D-02 14.7 + 7.30D-03 2.43D-02 + d= 0,ls=0.0,diis 3 -55.0224920004 -2.04D-02 2.45D-04 7.03D-06 14.7 + 8.08D-04 1.03D-04 + d= 0,ls=0.0,diis 4 -55.0225270239 -3.50D-05 1.17D-05 2.76D-08 14.7 + 3.16D-05 3.34D-07 + d= 0,ls=0.0,diis 5 -55.0225270897 -6.58D-08 2.94D-06 2.07D-09 14.8 + 6.53D-07 6.20D-10 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + + + Total DFT energy = -55.022527089721 + One electron energy = -73.967275367560 + Coulomb energy = 26.160423202173 + Exchange-Corr. energy = -7.215674924335 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999412129 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.424932D+01 + MO Center= -2.8D-18, -9.6D-19, -1.7D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001986 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.589264D-01 + MO Center= -1.6D-15, -1.7D-15, -1.4D-15, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.622491 1 N s 3 0.457327 1 N s + 1 -0.251917 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.116494D-01 + MO Center= 1.8D-15, -1.5D-16, 2.1D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.777614 1 N px 7 0.342076 1 N px + + Vector 4 Occ=1.000000D+00 E=-3.116494D-01 + MO Center= -2.1D-16, 5.1D-16, -6.0D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.682298 1 N py 6 -0.384197 1 N pz + 8 0.300146 1 N py 9 -0.169010 1 N pz + + Vector 5 Occ=1.000000D+00 E=-3.116494D-01 + MO Center= -4.4D-16, 7.4D-16, 1.5D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.678705 1 N pz 5 0.379903 1 N py + 9 0.298566 1 N pz 8 0.167121 1 N py + + Vector 6 Occ=0.000000D+00 E= 3.827316D-01 + MO Center= 1.5D-15, -3.7D-16, -2.6D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.947750 1 N pz 6 -0.728305 1 N pz + 7 -0.539809 1 N px 4 0.414820 1 N px + + Vector 7 Occ=0.000000D+00 E= 3.827316D-01 + MO Center= -5.4D-15, 2.2D-15, -3.3D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.881733 1 N px 4 -0.677574 1 N px + 9 0.552995 1 N pz 6 -0.424953 1 N pz + 8 -0.353432 1 N py 5 0.271597 1 N py + + Vector 8 Occ=0.000000D+00 E= 3.827316D-01 + MO Center= -5.1D-15, -1.4D-14, -8.6D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.031848 1 N py 5 -0.792930 1 N py + 7 0.373261 1 N px 4 -0.286835 1 N px + + Vector 9 Occ=0.000000D+00 E= 4.659375D-01 + MO Center= 8.8D-15, 1.2D-14, 6.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.985184 1 N s 2 -1.278299 1 N s + 10 -0.305893 1 N dxx 13 -0.305893 1 N dyy + 15 -0.305893 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.347898D+00 + MO Center= 1.7D-16, -1.4D-16, 4.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.188707 1 N dyz 10 0.676524 1 N dxx + 13 -0.467676 1 N dyy 12 -0.382251 1 N dxz + 15 -0.208848 1 N dzz + + Vector 11 Occ=0.000000D+00 E= 1.347898D+00 + MO Center= -3.1D-17, -1.3D-16, -2.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.842894 1 N dyz 15 0.830647 1 N dzz + 10 -0.619067 1 N dxx 11 0.230309 1 N dxy + 13 -0.211580 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.347898D+00 + MO Center= 2.7D-16, 4.1D-16, 2.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.823616 1 N dyy 14 0.774322 1 N dyz + 11 0.516450 1 N dxy 15 -0.495545 1 N dzz + 10 -0.328070 1 N dxx 12 -0.265760 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.347898D+00 + MO Center= 5.2D-16, 1.0D-16, 7.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.614642 1 N dxz 14 0.462271 1 N dyz + 11 -0.340607 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.347898D+00 + MO Center= 1.1D-16, 1.3D-16, 3.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.601065 1 N dxy 12 0.419130 1 N dxz + 14 -0.251469 1 N dyz 13 -0.225223 1 N dyy + 10 0.219276 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 2.665974D+00 + MO Center= -7.0D-17, -5.0D-17, -2.4D-17, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.662598 1 N s 10 -1.269133 1 N dxx + 13 -1.269133 1 N dyy 15 -1.269133 1 N dzz + 2 1.190764 1 N s 1 -0.429315 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.421587D+01 + MO Center= -2.9D-19, -9.4D-18, 9.3D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.003487 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.634545D-01 + MO Center= -6.9D-16, -4.2D-16, -4.4D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.560423 1 N s 2 0.534770 1 N s + 1 -0.243107 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.391212D-01 + MO Center= 3.9D-16, -1.6D-16, -3.8D-17, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.663395 1 N px 7 0.462285 1 N px + + Vector 4 Occ=0.000000D+00 E=-1.391212D-01 + MO Center= -7.6D-17, -1.1D-16, 3.7D-18, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.656259 1 N pz 9 0.457312 1 N pz + + Vector 5 Occ=0.000000D+00 E=-1.391212D-01 + MO Center= 3.1D-17, 3.7D-16, 7.5D-17, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.650682 1 N py 8 0.453426 1 N py + 6 0.156950 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.897003D-01 + MO Center= -9.7D-16, 2.0D-18, -2.8D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.990399 1 N pz 6 -0.878040 1 N pz + 7 0.350268 1 N px 4 -0.310530 1 N px + + Vector 7 Occ=0.000000D+00 E= 4.897003D-01 + MO Center= -3.4D-15, -4.0D-16, 1.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.984999 1 N px 4 -0.873253 1 N px + 9 -0.346392 1 N pz 6 0.307095 1 N pz + + Vector 8 Occ=0.000000D+00 E= 4.897003D-01 + MO Center= 3.0D-16, -2.9D-15, -1.5D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.043998 1 N py 5 -0.925559 1 N py + + Vector 9 Occ=0.000000D+00 E= 5.584332D-01 + MO Center= 4.3D-15, 3.3D-15, 1.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.994291 1 N s 2 -1.283737 1 N s + 10 -0.336363 1 N dxx 13 -0.336363 1 N dyy + 15 -0.336363 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.513356D+00 + MO Center= -3.7D-17, 1.1D-16, 1.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.977557 1 N dxx 15 -0.585171 1 N dzz + 13 -0.392386 1 N dyy 12 -0.226863 1 N dxz + 11 -0.161844 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.513356D+00 + MO Center= -2.2D-16, -2.2D-17, -7.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.515617 1 N dxz 13 -0.412215 1 N dyy + 11 0.323016 1 N dxy 14 -0.296345 1 N dyz + 15 0.221789 1 N dzz 10 0.190426 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 1.513356D+00 + MO Center= 2.5D-17, -9.9D-17, -5.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.819599 1 N dyz 13 -0.738143 1 N dyy + 15 0.720239 1 N dzz 12 -0.430020 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.513356D+00 + MO Center= 9.7D-17, 1.2D-16, -5.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.081773 1 N dxy 14 -1.057341 1 N dyz + 12 -0.673357 1 N dxz 13 -0.286528 1 N dyy + 15 0.198247 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.513356D+00 + MO Center= 2.9D-16, 9.6D-17, 2.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.297587 1 N dxy 14 1.050783 1 N dyz + 15 -0.224363 1 N dzz 13 0.221719 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.844078D+00 + MO Center= -7.3D-18, -9.7D-18, -4.9D-18, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.619571 1 N s 10 -1.261390 1 N dxx + 13 -1.261390 1 N dyy 15 -1.261390 1 N dzz + 2 1.226960 1 N s 1 -0.430572 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 7 6 8 9 10 + overlap 1.000 0.998 0.960 0.714 0.746 0.726 0.742 0.896 0.998 0.729 + + + alpha 11 12 13 14 15 + beta 12 14 11 13 15 + overlap 0.713 0.680 0.696 0.629 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7536 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.18E-4 2.20E-4 2.22E-4 4.44E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 2.00E-2 1.91E-2 1.91E-2 1.91E-2 1.91E-2 0.0 0.0 0.0 +dft: xc 5 5 5 6.00E-2 6.10E-2 6.20E-2 6.31E-2 6.31E-2 6.31E-2 1.26E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 8.00E-3 9.25E-3 1.20E-2 9.69E-3 9.85E-3 1.03E-2 2.05E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.10E-2 1.30E-2 1.50E-2 1.21E-2 1.25E-2 1.30E-2 2.60E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 5.00E-3 7.00E-3 9.00E-3 5.90E-3 6.21E-3 6.44E-3 1.29E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.20E-2 1.47E-2 1.90E-2 1.47E-2 1.52E-2 1.59E-2 3.18E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.24E-4 5.26E-4 5.28E-4 4.80E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.89E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 9.01E-4 9.02E-4 9.03E-4 9.03E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 3.19E-3 3.19E-3 3.19E-3 6.38E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 6.10E-2 6.20E-2 6.30E-2 6.37E-2 6.37E-2 6.37E-2 1.27E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 1.89E-3 1.95E-3 1.97E-3 2.60E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.00E-3 5.00E-3 4.96E-3 4.96E-3 4.96E-3 4.96E-3 0.0 0.0 0.0 +dft:scf 1 1 1 9.40E-2 9.57E-2 9.80E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 +dft:total 1 1 1 0.10 0.10 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.47D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.250000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F T T F 0.000000 -0.250000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F T 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 1.000 + CAM-PBE96 Exchange Functional -0.250 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + Short-Range HF : T + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 14.8 + Time prior to 1st pass: 14.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5148376314 -5.45D+01 3.28D-02 1.11D-01 14.8 + 3.39D-03 5.98D-03 + d= 0,ls=0.0,diis 2 -54.5420828421 -2.72D-02 1.14D-02 3.56D-02 14.8 + 6.84D-03 2.05D-02 + d= 0,ls=0.0,diis 3 -54.5576682732 -1.56D-02 4.18D-04 1.54D-05 14.8 + 7.31D-04 7.08D-05 + d= 0,ls=0.0,diis 4 -54.5577044769 -3.62D-05 1.21D-05 5.74D-08 14.9 + 8.62D-05 1.30D-06 + d= 0,ls=0.0,diis 5 -54.5577048522 -3.75D-07 9.38D-07 4.06D-10 14.9 + 7.59D-07 6.56D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -54.557704852180 + One electron energy = -73.926415996062 + Coulomb energy = 26.104496785213 + Exchange-Corr. energy = -6.735785641331 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999409725 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.446362D+01 + MO Center= 4.6D-18, -2.4D-18, 1.8D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999819 1 N s + + Vector 2 Occ=1.000000D+00 E=-7.940159D-01 + MO Center= 8.9D-17, 7.9D-17, 1.8D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.604661 1 N s 3 0.471072 1 N s + 1 -0.252597 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.334791D-01 + MO Center= 8.0D-17, 6.9D-17, -8.0D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.596452 1 N pz 5 -0.395757 1 N py + 4 -0.316512 1 N px 9 0.263114 1 N pz + 8 -0.174580 1 N py + + Vector 4 Occ=1.000000D+00 E=-3.334791D-01 + MO Center= 4.7D-17, 2.0D-17, 2.2D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.710001 1 N px 7 0.313203 1 N px + 5 -0.256466 1 N py 6 0.206598 1 N pz + + Vector 5 Occ=1.000000D+00 E=-3.334791D-01 + MO Center= -3.7D-17, -4.8D-17, -2.6D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.624628 1 N py 6 0.462732 1 N pz + 8 0.275543 1 N py 9 0.204125 1 N pz + + Vector 6 Occ=0.000000D+00 E= 4.002246D-01 + MO Center= -1.4D-15, 7.4D-17, 6.9D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995923 1 N px 4 -0.765943 1 N px + 9 -0.458349 1 N pz 6 0.352507 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.002246D-01 + MO Center= -8.7D-16, -1.4D-16, -1.9D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.990211 1 N pz 6 -0.761550 1 N pz + 7 0.463999 1 N px 4 -0.356852 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.002246D-01 + MO Center= 1.2D-17, -3.2D-16, 3.7D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.090909 1 N py 5 -0.838995 1 N py + + Vector 9 Occ=0.000000D+00 E= 4.904747D-01 + MO Center= 2.3D-15, 5.6D-16, 1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.988174 1 N s 2 -1.278996 1 N s + 10 -0.311868 1 N dxx 13 -0.311868 1 N dyy + 15 -0.311868 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.399366D+00 + MO Center= 4.1D-17, -4.0D-17, -1.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.937978 1 N dxz 15 -0.662896 1 N dzz + 10 0.640836 1 N dxx 14 -0.549063 1 N dyz + 11 -0.342855 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 1.399366D+00 + MO Center= -1.5D-17, -1.6D-17, -3.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.239026 1 N dyz 11 0.863271 1 N dxy + 12 0.834130 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.399366D+00 + MO Center= -1.2D-16, 1.8D-17, 1.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.305409 1 N dxy 12 -0.762402 1 N dxz + 14 -0.481910 1 N dyz 15 -0.374906 1 N dzz + 10 0.310690 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 1.399366D+00 + MO Center= 9.0D-17, 1.6D-16, 2.9D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.985207 1 N dyy 10 -0.600244 1 N dxx + 15 -0.384963 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.399366D+00 + MO Center= 4.4D-17, -5.0D-17, 4.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.954762 1 N dyz 12 0.906067 1 N dxz + 11 0.658112 1 N dxy 15 0.514073 1 N dzz + 10 -0.358953 1 N dxx 13 -0.155120 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.738934D+00 + MO Center= 5.3D-17, -2.1D-17, 3.3D-17, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.655199 1 N s 10 -1.267690 1 N dxx + 13 -1.267690 1 N dyy 15 -1.267690 1 N dzz + 2 1.199178 1 N s 1 -0.433800 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.439893D+01 + MO Center= -7.5D-19, -2.4D-18, 2.4D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001434 1 N s + + Vector 2 Occ=1.000000D+00 E=-5.782523D-01 + MO Center= 1.4D-15, 1.3D-15, 1.3D-15, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.557069 1 N s 2 0.536001 1 N s + 1 -0.245101 1 N s + + Vector 3 Occ=0.000000D+00 E=-1.178010D-01 + MO Center= -9.3D-16, 5.4D-16, 2.3D-16, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.647847 1 N px 7 0.477491 1 N px + + Vector 4 Occ=0.000000D+00 E=-1.178010D-01 + MO Center= -4.5D-17, -4.8D-16, -1.7D-15, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.612143 1 N pz 9 0.451176 1 N pz + 5 0.238119 1 N py 8 0.175504 1 N py + + Vector 5 Occ=0.000000D+00 E=-1.178010D-01 + MO Center= 1.9D-17, -7.0D-16, 6.2D-16, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.604064 1 N py 8 0.445221 1 N py + 6 -0.250952 1 N pz 9 -0.184963 1 N pz + + Vector 6 Occ=0.000000D+00 E= 5.128508D-01 + MO Center= 4.0D-15, -2.5D-15, 1.8D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.824516 1 N px 4 -0.744565 1 N px + 8 -0.513553 1 N py 5 0.463754 1 N py + 9 0.380155 1 N pz 6 -0.343292 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.128508D-01 + MO Center= 1.7D-15, 1.0D-15, -2.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.787866 1 N pz 6 -0.711468 1 N pz + 7 -0.584299 1 N px 4 0.527640 1 N px + 8 -0.354886 1 N py 5 0.320474 1 N py + + Vector 8 Occ=0.000000D+00 E= 5.128508D-01 + MO Center= 1.9D-15, 6.1D-15, 4.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.835704 1 N py 5 -0.754667 1 N py + 9 0.568183 1 N pz 6 -0.513087 1 N pz + 7 0.258552 1 N px 4 -0.233481 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.787218D-01 + MO Center= -7.5D-15, -4.4D-15, -3.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.995299 1 N s 2 -1.282819 1 N s + 10 -0.336562 1 N dxx 13 -0.336562 1 N dyy + 15 -0.336562 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.552554D+00 + MO Center= 5.5D-16, -2.2D-16, -8.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.882636 1 N dxx 13 -0.791548 1 N dyy + 12 -0.395180 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.552554D+00 + MO Center= -2.2D-16, 7.4D-17, -1.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.988923 1 N dzz 13 -0.555665 1 N dyy + 10 -0.433258 1 N dxx 12 -0.193002 1 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.552554D+00 + MO Center= -2.5D-16, -2.0D-16, -2.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.697951 1 N dxy 14 0.270285 1 N dyz + 12 -0.172722 1 N dxz + + Vector 13 Occ=0.000000D+00 E= 1.552554D+00 + MO Center= 1.1D-16, -3.3D-16, -1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.527635 1 N dyz 12 -0.699375 1 N dxz + 11 -0.330742 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.552554D+00 + MO Center= -2.9D-16, -1.5D-16, -2.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.512490 1 N dxz 14 0.753282 1 N dyz + 13 -0.217076 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.872293D+00 + MO Center= 5.1D-17, 1.2D-17, 7.6D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.619522 1 N s 10 -1.261366 1 N dxx + 13 -1.261366 1 N dyy 15 -1.261366 1 N dzz + 2 1.227416 1 N s 1 -0.434152 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 7 8 8 9 11 + overlap 1.000 0.999 0.808 0.927 0.841 0.792 0.669 0.729 0.999 0.675 + + + alpha 11 12 13 14 15 + beta 14 12 10 13 15 + overlap 0.743 0.737 0.875 0.739 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7523 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.19E-4 2.21E-4 2.23E-4 4.46E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0 +dft: xc 5 5 5 7.40E-2 7.50E-2 7.60E-2 7.73E-2 7.73E-2 7.73E-2 1.55E-2 0.0 0.0 0.0 +dft:xcrho 30 42 50 8.00E-3 9.25E-3 1.10E-2 9.59E-3 9.87E-3 1.03E-2 2.06E-4 0.0 0.0 0.0 +dft:tabcd 30 42 50 1.20E-2 1.35E-2 1.50E-2 1.23E-2 1.24E-2 1.29E-2 2.58E-4 0.0 0.0 0.0 +dft:ebf 30 42 50 5.00E-3 5.75E-3 7.00E-3 6.00E-3 6.24E-3 6.49E-3 1.30E-4 0.0 0.0 0.0 +dft:excf 30 42 50 1.90E-2 2.17E-2 2.80E-2 1.97E-2 2.03E-2 2.14E-2 4.27E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 5.21E-4 5.22E-4 5.24E-4 4.76E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.76E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 8.99E-4 9.00E-4 9.00E-4 9.00E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 3.19E-3 3.19E-3 3.20E-3 6.39E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 7.40E-2 7.50E-2 7.60E-2 7.78E-2 7.78E-2 7.78E-2 1.56E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.00E-3 1.00E-3 1.88E-3 1.94E-3 1.97E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 2.25E-3 5.00E-3 4.82E-3 4.83E-3 4.84E-3 4.84E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 + + The average no. of pstat calls per process was 2.94D+02 + with a timing overhead of 1.76D-04s - Task times cpu: 0.7s wall: 0.7s + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F T T T 0.000000 1.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12g(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 0.34 + Gamma : 1.52 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 14.9 + Time prior to 1st pass: 14.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5133815626 -5.45D+01 2.93D-02 1.19D-01 14.9 + 3.22D-03 1.15D-02 + d= 0,ls=0.0,diis 2 -54.5499526339 -3.66D-02 7.86D-03 1.78D-02 14.9 + 6.37D-03 1.57D-02 + d= 0,ls=0.0,diis 3 -54.5585138933 -8.56D-03 8.10D-04 8.78D-05 15.0 + 1.03D-03 1.03D-04 + d= 0,ls=0.0,diis 4 -54.5586099654 -9.61D-05 5.89D-05 2.00D-07 15.0 + 2.17D-04 5.29D-06 + d= 0,ls=0.0,diis 5 -54.5586120030 -2.04D-06 4.74D-06 5.61D-09 15.0 + 1.49D-06 2.95D-10 + d= 0,ls=0.0,diis 6 -54.5586120045 -1.48D-09 1.06D-07 1.62D-12 15.0 + 1.92D-08 8.54D-14 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + + + Total DFT energy = -54.558612004503 + One electron energy = -73.940267314901 + Coulomb energy = 26.119592233045 + Exchange-Corr. energy = -6.737936922646 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999417995 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.436467D+01 + MO Center= 2.2D-18, 4.3D-18, 4.6D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999339 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.827276D-01 + MO Center= -8.7D-18, -6.3D-18, -5.9D-17, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.605112 1 N s 3 0.468934 1 N s + 1 -0.253494 1 N s + + Vector 3 Occ=1.000000D+00 E=-4.007705D-01 + MO Center= 1.0D-16, 2.3D-18, 6.0D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.713091 1 N px 7 0.311674 1 N px + 5 -0.299790 1 N py + + Vector 4 Occ=1.000000D+00 E=-4.007705D-01 + MO Center= -1.5D-16, -1.7D-16, 7.5D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.669076 1 N py 4 0.326552 1 N px + 8 0.292436 1 N py 6 -0.247226 1 N pz + + Vector 5 Occ=1.000000D+00 E=-4.007705D-01 + MO Center= 6.3D-17, -6.9D-17, -7.2D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.732974 1 N pz 9 0.320365 1 N pz + 5 0.279075 1 N py + + Vector 6 Occ=0.000000D+00 E= 4.488384D-01 + MO Center= 4.7D-16, 1.3D-16, 8.8D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.032903 1 N px 4 -0.792256 1 N px + 8 0.326618 1 N py 5 -0.250522 1 N py + 9 0.189058 1 N pz + + Vector 7 Occ=0.000000D+00 E= 4.488384D-01 + MO Center= -4.7D-19, -3.0D-17, 4.5D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.935631 1 N pz 6 -0.717647 1 N pz + 8 0.479272 1 N py 5 -0.367610 1 N py + 7 -0.322806 1 N px 4 0.247598 1 N px + + Vector 8 Occ=0.000000D+00 E= 4.488384D-01 + MO Center= -3.4D-16, 1.7D-15, -1.0D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.934308 1 N py 5 -0.716631 1 N py + 9 -0.546043 1 N pz 6 0.418825 1 N pz + 7 -0.195496 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.395293D-01 + MO Center= -1.5D-16, -1.9D-15, 8.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.999820 1 N s 2 -1.270294 1 N s + 10 -0.320544 1 N dxx 13 -0.320544 1 N dyy + 15 -0.320544 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.460327D+00 + MO Center= 9.2D-17, 1.6D-19, -3.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.826744 1 N dzz 11 0.761015 1 N dxy + 12 -0.578704 1 N dxz 10 -0.470499 1 N dxx + 13 -0.356245 1 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.460327D+00 + MO Center= -2.0D-16, -4.0D-16, 8.1D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.962560 1 N dxy 12 -0.753398 1 N dxz + 13 0.639070 1 N dyy 15 -0.525833 1 N dzz + 14 0.332272 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.460327D+00 + MO Center= 1.1D-16, 5.3D-17, -3.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.140553 1 N dxz 14 0.947037 1 N dyz + 10 -0.495696 1 N dxx 13 0.361629 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.460327D+00 + MO Center= -1.6D-16, -3.0D-17, -7.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.909261 1 N dxy 10 0.706288 1 N dxx + 13 -0.557964 1 N dyy 14 0.551157 1 N dyz + 12 0.452921 1 N dxz + + Vector 14 Occ=0.000000D+00 E= 1.460327D+00 + MO Center= -2.6D-17, 1.1D-17, 1.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.290951 1 N dyz 11 -0.808856 1 N dxy + 12 -0.769086 1 N dxz 13 -0.150269 1 N dyy + + Vector 15 Occ=0.000000D+00 E= 2.814691D+00 + MO Center= -9.1D-18, -1.2D-17, 1.9D-18, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.641723 1 N s 10 -1.265521 1 N dxx + 13 -1.265521 1 N dyy 15 -1.265521 1 N dzz + 2 1.208161 1 N s 1 -0.434641 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.430918D+01 + MO Center= 5.1D-18, 1.0D-17, -1.8D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000459 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.425757D-01 + MO Center= 1.0D-16, 1.0D-16, 2.0D-17, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.562031 1 N s 2 0.535416 1 N s + 1 -0.246879 1 N s + + Vector 3 Occ=0.000000D+00 E=-6.521402D-02 + MO Center= -5.7D-17, 5.3D-17, -4.9D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.481019 1 N px 7 0.387648 1 N px + 5 -0.363642 1 N py 8 -0.293055 1 N py + 6 0.211285 1 N pz 9 0.170272 1 N pz + + Vector 4 Occ=0.000000D+00 E=-6.521402D-02 + MO Center= 5.7D-17, 3.5D-17, -8.0D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.418154 1 N px 5 0.379190 1 N py + 7 0.336986 1 N px 8 0.305585 1 N py + 6 -0.299363 1 N pz 9 -0.241253 1 N pz + + Vector 5 Occ=0.000000D+00 E=-6.521402D-02 + MO Center= 1.1D-17, -5.8D-17, -1.2D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.523447 1 N pz 9 0.421840 1 N pz + 5 0.363642 1 N py 8 0.293055 1 N py + + Vector 6 Occ=0.000000D+00 E= 5.597443D-01 + MO Center= 1.1D-15, 2.9D-16, 1.3D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.989469 1 N px 4 0.920371 1 N px + 8 -0.261176 1 N py 5 0.242937 1 N py + + Vector 7 Occ=0.000000D+00 E= 5.597443D-01 + MO Center= 8.0D-17, -3.2D-16, 1.1D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.957164 1 N py 5 0.890321 1 N py + 9 0.315691 1 N pz 6 -0.293645 1 N pz + 7 0.214268 1 N px 4 -0.199305 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.597443D-01 + MO Center= -2.6D-16, 3.6D-16, 1.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.973448 1 N pz 6 0.905469 1 N pz + 8 -0.278134 1 N py 5 0.258711 1 N py + 7 0.191764 1 N px 4 -0.178372 1 N px + + Vector 9 Occ=0.000000D+00 E= 6.209789D-01 + MO Center= -1.0D-15, -3.0D-16, -1.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.001578 1 N s 2 -1.278202 1 N s + 10 -0.342140 1 N dxx 13 -0.342140 1 N dyy + 15 -0.342140 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.620254D+00 + MO Center= 3.5D-17, -1.3D-16, 1.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986631 1 N dxx 13 -0.509935 1 N dyy + 15 -0.476696 1 N dzz 14 0.204273 1 N dyz + 12 0.163072 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 1.620254D+00 + MO Center= 5.4D-17, 3.6D-17, -4.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.186802 1 N dxy 12 -1.089247 1 N dxz + 14 0.634479 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 1.620254D+00 + MO Center= -1.2D-16, 9.1D-17, 1.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.305594 1 N dxz 11 1.030064 1 N dxy + 14 0.286621 1 N dyz 13 0.224924 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.620254D+00 + MO Center= 7.1D-18, -1.8D-16, -3.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.872615 1 N dzz 13 0.827544 1 N dyy + 12 -0.233249 1 N dxz 11 -0.202133 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.620254D+00 + MO Center= -6.9D-17, 9.1D-17, 1.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.570176 1 N dyz 11 -0.692356 1 N dxy + 12 0.167233 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.938484D+00 + MO Center= 2.2D-19, 3.2D-17, 1.6D-17, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.610038 1 N s 10 -1.259867 1 N dxx + 13 -1.259867 1 N dyy 15 -1.259867 1 N dzz + 2 1.232481 1 N s 1 -0.435457 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 7 9 13 + overlap 1.000 0.999 0.944 0.914 0.954 0.984 0.963 0.966 0.999 0.702 + + + alpha 11 12 13 14 15 + beta 11 12 10 14 15 + overlap 0.738 0.712 0.794 0.804 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7525 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.62E-4 2.69E-4 2.81E-4 4.68E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.91E-2 1.91E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 6 6 6 7.90E-2 8.25E-2 8.60E-2 8.78E-2 8.78E-2 8.78E-2 1.46E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 1.00E-2 1.05E-2 1.10E-2 1.15E-2 1.18E-2 1.23E-2 2.06E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.20E-2 1.40E-2 1.60E-2 1.47E-2 1.49E-2 1.55E-2 2.58E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 8.00E-3 1.00E-2 1.20E-2 7.17E-3 7.43E-3 7.66E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 36 51 60 1.80E-2 2.05E-2 2.50E-2 2.06E-2 2.12E-2 2.24E-2 3.73E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 6.17E-4 6.18E-4 6.20E-4 4.77E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.64E-5 4.72E-5 7.87E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.08E-3 1.08E-3 1.08E-3 9.02E-5 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.00E-3 5.00E-3 3.80E-3 3.80E-3 3.80E-3 6.34E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 7.90E-2 8.25E-2 8.60E-2 8.85E-2 8.85E-2 8.85E-2 1.47E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.00E-3 2.00E-3 2.27E-3 2.33E-3 2.36E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.00E-3 5.00E-3 5.07E-3 5.07E-3 5.07E-3 5.07E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.06D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F T T T 0.000000 1.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12h(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.25 + Beta : 0.11 + Gamma : 0.49 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205286 + + Time after variat. SCF: 15.0 + Time prior to 1st pass: 15.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13069819 + Stack Space remaining (MW): 13.11 13106978 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5443578571 -5.45D+01 2.88D-02 1.10D-01 15.0 + 3.24D-03 6.78D-03 + d= 0,ls=0.0,diis 2 -54.5784106101 -3.41D-02 7.76D-03 1.84D-02 15.1 + 6.10D-03 1.54D-02 + d= 0,ls=0.0,diis 3 -54.5870338881 -8.62D-03 5.98D-04 3.44D-05 15.1 + 1.18D-03 1.46D-04 + d= 0,ls=0.0,diis 4 -54.5871201824 -8.63D-05 6.18D-05 3.16D-07 15.1 + 1.64D-04 2.62D-06 + d= 0,ls=0.0,diis 5 -54.5871213981 -1.22D-06 4.37D-06 4.20D-09 15.1 + 7.65D-07 1.07D-10 + d= 0,ls=0.0,diis 6 -54.5871213993 -1.13D-09 7.51D-08 7.62D-13 15.1 + 9.14D-09 6.70D-14 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + + + Total DFT energy = -54.587121399270 + One electron energy = -73.920328752612 + Coulomb energy = 26.097540334252 + Exchange-Corr. energy = -6.764332980909 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999407223 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.454127D+01 + MO Center= -8.2D-18, 9.9D-19, 7.8D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000134 1 N s + + Vector 2 Occ=1.000000D+00 E=-8.731552D-01 + MO Center= 6.5D-17, -1.4D-16, -6.8D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.603897 1 N s 3 0.473423 1 N s + 1 -0.252439 1 N s + + Vector 3 Occ=1.000000D+00 E=-3.965299D-01 + MO Center= 6.1D-17, -1.3D-16, 5.7D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.727639 1 N px 7 0.321924 1 N px + 6 0.257736 1 N pz + + Vector 4 Occ=1.000000D+00 E=-3.965299D-01 + MO Center= 1.4D-17, -8.5D-17, -6.2D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.551095 1 N py 6 0.486286 1 N pz + 4 -0.267340 1 N px 8 0.243817 1 N py + 9 0.215144 1 N pz + + Vector 5 Occ=1.000000D+00 E=-3.965299D-01 + MO Center= 2.3D-17, -2.1D-17, 9.7D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.555651 1 N pz 5 0.540538 1 N py + 9 -0.245833 1 N pz 8 0.239146 1 N py + + Vector 6 Occ=0.000000D+00 E= 4.483505D-01 + MO Center= 1.3D-15, -2.7D-16, -3.0D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.053032 1 N px 4 -0.810555 1 N px + 9 -0.233488 1 N pz 8 -0.209191 1 N py + 6 0.179724 1 N pz 5 0.161022 1 N py + + Vector 7 Occ=0.000000D+00 E= 4.483505D-01 + MO Center= 1.5D-16, -8.2D-16, 1.4D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.948134 1 N pz 6 -0.729811 1 N pz + 8 -0.545738 1 N py 5 0.420073 1 N py + + Vector 8 Occ=0.000000D+00 E= 4.483505D-01 + MO Center= 3.5D-16, 1.1D-15, 6.2D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.930356 1 N py 5 -0.716127 1 N py + 9 0.503666 1 N pz 6 -0.387689 1 N pz + 7 0.296499 1 N px 4 -0.228225 1 N px + + Vector 9 Occ=0.000000D+00 E= 5.368944D-01 + MO Center= -1.9D-15, -1.1D-16, -1.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.995945 1 N s 2 -1.273571 1 N s + 10 -0.318170 1 N dxx 13 -0.318170 1 N dyy + 15 -0.318170 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.460198D+00 + MO Center= 1.8D-16, 3.7D-18, 3.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.910584 1 N dzz 10 -0.797767 1 N dxx + 14 0.172509 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 1.460198D+00 + MO Center= -9.0D-18, -3.6D-16, 7.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.882236 1 N dyy 14 -0.667242 1 N dyz + 10 -0.558830 1 N dxx 12 -0.356331 1 N dxz + 15 -0.323406 1 N dzz 11 0.193319 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 1.460198D+00 + MO Center= -2.6D-16, 5.1D-17, -1.5D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.184895 1 N dxy 12 1.155403 1 N dxz + 14 0.412211 1 N dyz 13 0.163702 1 N dyy + + Vector 13 Occ=0.000000D+00 E= 1.460198D+00 + MO Center= 1.7D-16, -4.9D-16, -2.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.409550 1 N dyz 12 -0.874144 1 N dxz + 11 0.278193 1 N dxy 13 0.228328 1 N dyy + 15 -0.175906 1 N dzz + + Vector 14 Occ=0.000000D+00 E= 1.460198D+00 + MO Center= -1.5D-16, -3.6D-17, 8.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.214038 1 N dxy 12 -0.876198 1 N dxz + 14 -0.606860 1 N dyz 13 -0.360556 1 N dyy + 15 0.185481 1 N dzz 10 0.175075 1 N dxx + + Vector 15 Occ=0.000000D+00 E= 2.811765D+00 + MO Center= -1.8D-17, -1.4D-17, -1.6D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.645142 1 N s 10 -1.266124 1 N dxx + 13 -1.266124 1 N dyy 15 -1.266124 1 N dzz + 2 1.205322 1 N s 1 -0.433372 1 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.448001D+01 + MO Center= -1.3D-18, -7.2D-18, 8.5D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001359 1 N s + + Vector 2 Occ=1.000000D+00 E=-6.428293D-01 + MO Center= 2.4D-17, 1.0D-16, 1.4D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.561564 1 N s 2 0.536356 1 N s + 1 -0.245743 1 N s + + Vector 3 Occ=0.000000D+00 E=-6.734966D-02 + MO Center= 7.7D-18, 2.9D-17, 1.7D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.638086 1 N px 7 0.504413 1 N px + + Vector 4 Occ=0.000000D+00 E=-6.734966D-02 + MO Center= 1.6D-17, -1.1D-16, -5.4D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.560448 1 N py 8 0.443040 1 N py + 6 0.313337 1 N pz 9 0.247696 1 N pz + + Vector 5 Occ=0.000000D+00 E=-6.734966D-02 + MO Center= 2.8D-18, 3.4D-17, -9.9D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.561625 1 N pz 9 0.443970 1 N pz + 5 -0.307330 1 N py 8 -0.242947 1 N py + + Vector 6 Occ=0.000000D+00 E= 5.572882D-01 + MO Center= 2.5D-16, -1.9D-18, -4.5D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.010676 1 N px 4 0.934088 1 N px + 9 0.209572 1 N pz 6 -0.193691 1 N pz + + Vector 7 Occ=0.000000D+00 E= 5.572882D-01 + MO Center= -3.4D-18, 2.3D-17, -1.6D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.926578 1 N pz 6 0.856362 1 N pz + 8 0.423285 1 N py 5 -0.391209 1 N py + 7 -0.172697 1 N px 4 0.159610 1 N px + + Vector 8 Occ=0.000000D+00 E= 5.572882D-01 + MO Center= 2.0D-16, 1.4D-15, 6.3D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.941391 1 N py 5 0.870053 1 N py + 9 -0.406293 1 N pz 6 0.375505 1 N pz + + Vector 9 Occ=0.000000D+00 E= 6.212975D-01 + MO Center= -3.6D-16, -1.4D-15, -6.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.998516 1 N s 2 -1.280496 1 N s + 10 -0.339545 1 N dxx 13 -0.339545 1 N dyy + 15 -0.339545 1 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.615513D+00 + MO Center= 9.3D-17, 5.1D-18, 1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.936999 1 N dyy 15 -0.744105 1 N dzz + 14 0.242278 1 N dyz 10 -0.192894 1 N dxx + + Vector 11 Occ=0.000000D+00 E= 1.615513D+00 + MO Center= -1.8D-17, -7.9D-18, 1.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.978556 1 N dxx 15 -0.647729 1 N dzz + 13 -0.330827 1 N dyy + + Vector 12 Occ=0.000000D+00 E= 1.615513D+00 + MO Center= 6.1D-18, -8.7D-17, -6.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.708136 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.615513D+00 + MO Center= -5.8D-17, 6.6D-17, -1.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.613563 1 N dxz 11 -0.608562 1 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.615513D+00 + MO Center= -1.2D-16, -4.0D-17, -2.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.619398 1 N dxy 12 0.612315 1 N dxz + + Vector 15 Occ=0.000000D+00 E= 2.929418D+00 + MO Center= 1.8D-17, 7.2D-18, 1.3D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.613994 1 N s 10 -1.260562 1 N dxx + 13 -1.260562 1 N dyy 15 -1.260562 1 N dzz + 2 1.229685 1 N s 1 -0.434030 1 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 11 + overlap 1.000 0.999 0.912 0.932 0.924 0.978 0.981 0.974 0.999 0.881 + + + alpha 11 12 13 14 15 + beta 10 14 12 13 15 + overlap 0.735 0.884 0.738 0.703 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7523 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.62E-4 2.64E-4 2.66E-4 4.43E-5 0.0 0.0 0.0 +dft: gues 1 1 1 1.70E-2 1.82E-2 1.90E-2 1.92E-2 1.92E-2 1.92E-2 1.92E-2 0.0 0.0 0.0 +dft: xc 6 6 6 8.40E-2 8.50E-2 8.60E-2 8.82E-2 8.82E-2 8.82E-2 1.47E-2 0.0 0.0 0.0 +dft:xcrho 36 51 60 1.20E-2 1.35E-2 1.60E-2 1.16E-2 1.18E-2 1.23E-2 2.06E-4 0.0 0.0 0.0 +dft:tabcd 36 51 60 1.30E-2 1.47E-2 1.60E-2 1.48E-2 1.51E-2 1.55E-2 2.58E-4 0.0 0.0 0.0 +dft:ebf 36 51 60 2.00E-3 7.50E-3 1.30E-2 7.08E-3 7.41E-3 7.69E-3 1.28E-4 0.0 0.0 0.0 +dft:excf 36 51 60 1.50E-2 2.00E-2 2.40E-2 2.02E-2 2.10E-2 2.21E-2 3.69E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 6.17E-4 6.19E-4 6.21E-4 4.77E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.29E-5 4.48E-5 4.74E-5 7.91E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 1.08E-3 1.08E-3 1.09E-3 9.04E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.75E-3 3.00E-3 3.80E-3 3.80E-3 3.80E-3 6.34E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 8.40E-2 8.50E-2 8.60E-2 8.89E-2 8.89E-2 8.89E-2 1.48E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.50E-3 3.00E-3 2.26E-3 2.33E-3 2.36E-3 2.59E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.50E-3 5.00E-3 4.92E-3 4.92E-3 4.92E-3 4.92E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.54D+02 + with a timing overhead of 1.42D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -49142,11 +63999,12 @@ set dft:direct F ------------------------------ create destroy get put acc scatter gather read&inc -calls: 2.56e+04 2.56e+04 2.04e+05 8.97e+04 7.12e+04 0 0 2.00e+04 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 2.06e+08 4.84e+07 1.28e+08 0.00e+00 0.00e+00 1.60e+05 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 117000 bytes +calls: 2.56e+04 2.56e+04 1.18e+05 4.62e+04 2.96e+04 0 0 6611 +number of processes/call 1.08e+00 1.11e+00 1.29e+00 0.00e+00 0.00e+00 +bytes total: 1.16e+08 3.95e+07 5.33e+07 0.00e+00 0.00e+00 5.29e+04 +bytes remote: 4.51e+06 2.32e+06 3.76e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 113880 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -49155,25 +64013,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 23 49 + maximum number of blocks 23 54 current total bytes 0 0 - maximum total bytes 1944344 22510328 - maximum total K-bytes 1945 22511 + maximum total bytes 1354472 22510328 + maximum total K-bytes 1355 22511 maximum total M-bytes 2 23 - - - NWChem Input Module - ------------------- - - - - - + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong @@ -49181,23 +64032,25 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- + + AUTHORS + ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, - J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, + S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. Wong, Z. Zhang. + A. T. Wong, Z. Zhang. - Total times cpu: 98.3s wall: 99.3s + Total times cpu: 15.1s wall: 18.6s diff --git a/QA/tests/nwxc_nwdft_4p/nwxc_nwdft_4p.nw b/QA/tests/nwxc_nwdft_4p/nwxc_nwdft_4p.nw index 5fcef3cfa9..f5611b6a9a 100644 --- a/QA/tests/nwxc_nwdft_4p/nwxc_nwdft_4p.nw +++ b/QA/tests/nwxc_nwdft_4p/nwxc_nwdft_4p.nw @@ -42,6 +42,7 @@ end # LDA exchange +set "dft:pstat" T dft mult 4 odft @@ -196,7 +197,7 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs dft mult 4 @@ -372,7 +373,7 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs # meta-GGA exchange @@ -1117,7 +1118,7 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs dft mult 4 @@ -1196,4 +1197,4 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs diff --git a/QA/tests/nwxc_nwdft_4p/nwxc_nwdft_4p.out b/QA/tests/nwxc_nwdft_4p/nwxc_nwdft_4p.out index a4b0f52847..27f7ec95eb 100644 --- a/QA/tests/nwxc_nwdft_4p/nwxc_nwdft_4p.out +++ b/QA/tests/nwxc_nwdft_4p/nwxc_nwdft_4p.out @@ -1,6 +1,6 @@ -All connections between all procs tested: SUCCESS argument 1 = nwxc_nwdft_4p.nw - +All connections between all procs tested: SUCCESS + ============================== echo of input deck ============================== @@ -48,6 +48,7 @@ end # LDA exchange +set "dft:pstat" T dft mult 4 odft @@ -58,6 +59,14 @@ task dft energy # GGA exchange +dft + mult 4 + odft + vectors input atomic + xc becke86b +end +task dft energy + dft mult 4 odft @@ -167,8 +176,8 @@ dft mult 4 odft vectors input atomic - xc xbnl07 -# cam 0.5 cam_alpha 0.0 cam_beta 1.0 + xc xbnl07 hfexch + cam 0.5 cam_alpha 0.0 cam_beta 1.0 end task dft energy @@ -177,8 +186,8 @@ dft odft direct vectors input atomic - xc xcamb88 -# cam 0.33 cam_alpha 0.19 cam_beta 0.46 + xc xcamb88 hfexch + cam 0.33 cam_alpha 0.19 cam_beta 0.46 end task dft energy @@ -187,12 +196,12 @@ dft odft direct vectors input atomic - xc xcamlsd -# cam 0.3 cam_alpha 0.5 cam_beta 0.5 + xc xcamlsd hfexch + cam 0.3 cam_alpha 0.5 cam_beta 0.5 end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F #unset int:cando_txs @@ -248,7 +257,7 @@ dft mult 4 odft vectors input atomic - xc xrevpbe + xc revpbe end task dft energy @@ -256,7 +265,7 @@ dft mult 4 odft vectors input atomic - xc xrpbe + xc rpbe end task dft energy @@ -353,7 +362,8 @@ dft mult 4 odft vectors input atomic - xc xm11 + xc xm11 hfexch + cam 0.25 cam_alpha 0.428 cam_beta 0.572 end task dft energy @@ -363,11 +373,11 @@ dft odft vectors input atomic xc xwpbe 1.00 hfexch 1.00 -# cam 0.3 cam_alpha 0.00 cam_beta 1.00 + cam 0.3 cam_alpha 0.00 cam_beta 1.00 end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F #unset int:cando_txs @@ -891,7 +901,7 @@ dft mult 4 odft vectors input atomic - xc revpbe + xc revpbe cpbe96 end task dft energy @@ -899,7 +909,7 @@ dft mult 4 odft vectors input atomic - xc rpbe + xc rpbe cpbe96 end task dft energy @@ -995,7 +1005,7 @@ dft mult 4 odft vectors input atomic - xc pkzb99 + xc xpkzb99 cpkzb99 end task dft energy @@ -1003,7 +1013,7 @@ dft mult 4 odft vectors input atomic - xc tpss03 + xc xtpss03 ctpss03 end task dft energy @@ -1112,7 +1122,7 @@ dft end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F #unset int:cando_txs @@ -1199,26 +1209,26 @@ set dft:direct F - - + + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + Copyright (c) 1994-2013 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -1235,19 +1245,19 @@ set dft:direct F --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-trunk/QA/../bin/LINUX64/nwchem - date = Thu Mar 13 19:13:31 2014 + program = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../bin/LINUX64/nwchem + date = Thu May 14 18:47:03 2015 - compiled = Thu_Mar_13_19:02:23_2014 - source = /home/d3y133/nwchem-dev/nwchem-trunk + compiled = Thu_May_14_18:45:55_2015 + source = /home/d3y133/nwchem-dev/nwchem-trunk-multivar nwchem branch = Development nwchem revision = 23985 ga revision = 10292 input = nwxc_nwdft_4p.nw prefix = nwxc_dat. - data base = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.db + data base = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -1265,37 +1275,37 @@ set dft:direct F Directory information --------------------- - - 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir - - - - + + 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 P 15.0000 0.00000000 0.00000000 0.00000000 - + Atomic Mass ----------- - + P 30.973760 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -1304,16 +1314,17 @@ set dft:direct F X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 1 geometry P 0.00000000 0.00000000 0.00000000 - + library name resolved from: environment - library file name is: + library file name is: < + /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../src/basis/libraries/> Basis "ao basis" -> "" (cartesian) ----- @@ -1327,29 +1338,29 @@ set dft:direct F 1 S 1.89943890E+02 -0.233614 1 S 6.06834770E+01 -0.475740 1 S 2.03982250E+01 -0.353547 - + 2 S 4.05941630E+01 -0.092243 2 S 4.19721960E+00 0.577468 2 S 1.51929550E+00 0.498377 - - 3 S 2.44585870E+00 0.163170 + + 3 S 2.44585870E+00 0.163169 3 S 3.11615800E-01 -0.678717 - + 4 S 1.12010100E-01 1.000000 - + 5 P 1.95399370E+02 -0.011630 5 P 4.56667490E+01 -0.081141 5 P 1.40730670E+01 -0.283771 5 P 4.75724270E+00 -0.500407 5 P 1.60350650E+00 -0.335776 - + 6 P 7.03943200E-01 -0.247170 - 6 P 2.45114500E-01 -0.555203 - + 6 P 2.45114500E-01 -0.555202 + 7 P 8.31324000E-02 1.000000 - + 8 D 5.50000000E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -1359,13 +1370,86 @@ set dft:direct F P user specified 8 19 4s3p1d - + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1383,12 +1467,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1400,7 +1483,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1415,7 +1498,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1424,17 +1507,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Slater Exchange (JC Slater, Phys.Rev. 81, 385 (1951) doi:10.1103/PhysRev.81.385) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -340.59105084 - + Non-variational initial energy ------------------------------ @@ -1443,360 +1521,478 @@ set dft:direct F 2-e energy = 130.781547 HOMO = -0.168362 LUMO = -0.168362 - + Time after variat. SCF: 0.1 Time prior to 1st pass: 0.1 #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12727916 + Heap Space remaining (MW): 12.90 12899962 Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -338.8200760595 -3.39D+02 2.24D-02 8.72D-02 0.3 + d= 0,ls=0.0,diis 1 -338.8200760344 -3.39D+02 2.24D-02 8.72D-02 0.1 9.32D-03 7.46D-02 - d= 0,ls=0.0,diis 2 -338.8333504092 -1.33D-02 1.16D-02 4.41D-03 0.4 + d= 0,ls=0.0,diis 2 -338.8333497392 -1.33D-02 1.16D-02 4.41D-03 0.1 6.94D-03 2.03D-03 - d= 0,ls=0.0,diis 3 -338.8357619000 -2.41D-03 4.13D-03 1.68D-03 0.4 + d= 0,ls=0.0,diis 3 -338.8357620967 -2.41D-03 4.13D-03 1.68D-03 0.1 2.38D-03 8.96D-04 - d= 0,ls=0.0,diis 4 -338.8367831025 -1.02D-03 9.60D-05 6.54D-07 0.5 + d= 0,ls=0.0,diis 4 -338.8367831033 -1.02D-03 9.59D-05 6.53D-07 0.1 1.88D-05 8.34D-08 - d= 0,ls=0.0,diis 5 -338.8367835178 -4.15D-07 7.78D-07 7.79D-10 0.6 - 1.09D-05 5.38D-09 - d= 0,ls=0.0,diis 6 -338.8367835215 -3.69D-09 1.08D-07 2.33D-12 0.6 - 2.71D-07 4.08D-12 + d= 0,ls=0.0,diis 5 -338.8367835174 -4.14D-07 7.73D-07 7.72D-10 0.1 + 1.09D-05 5.36D-09 + d= 0,ls=0.0,diis 6 -338.8367835210 -3.68D-09 1.08D-07 2.34D-12 0.2 + 2.72D-07 4.11D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -338.836783521453 - One electron energy = -470.950971860345 - Coulomb energy = 152.811734153944 - Exchange-Corr. energy = -20.697545815053 + Total DFT energy = -338.836783521028 + One electron energy = -470.950971894569 + Coulomb energy = 152.811734191181 + Exchange-Corr. energy = -20.697545817640 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 14.999999987782 - Total iterative time = 0.5s - + Total iterative time = 0.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-7.597447D+01 - MO Center= -1.4D-18, -7.7D-20, -1.6D-18, r^2= 4.1D-03 + MO Center= -4.3D-19, -1.7D-20, -1.4D-18, r^2= 4.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996136 1 P s - + Vector 2 Occ=1.000000D+00 E=-6.257636D+00 - MO Center= 4.8D-17, -6.9D-19, -9.8D-17, r^2= 9.2D-02 + MO Center= -5.6D-17, -2.6D-17, 5.2D-17, r^2= 9.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.037347 1 P s 1 0.297489 1 P s - + Vector 3 Occ=1.000000D+00 E=-4.508786D+00 - MO Center= 4.9D-18, 2.9D-17, 7.4D-17, r^2= 8.4D-02 + MO Center= -4.5D-17, 1.3D-17, 5.4D-17, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.716657 1 P py 7 0.684488 1 P pz - + 7 0.823199 1 P pz 5 0.521942 1 P px + 6 0.193516 1 P py + Vector 4 Occ=1.000000D+00 E=-4.508786D+00 - MO Center= -2.1D-17, -1.7D-17, -8.1D-18, r^2= 8.4D-02 + MO Center= -3.5D-18, 7.5D-17, -7.8D-17, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.950777 1 P px 6 0.244625 1 P py - 7 -0.153975 1 P pz - + 5 0.613471 1 P px 6 0.579167 1 P py + 7 -0.525116 1 P pz + Vector 5 Occ=1.000000D+00 E=-4.508786D+00 - MO Center= 6.7D-17, -6.8D-17, -2.9D-17, r^2= 8.4D-02 + MO Center= -9.0D-18, -1.8D-17, 1.8D-17, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.703773 1 P pz 6 0.643498 1 P py - 5 -0.279539 1 P px - + 6 0.783993 1 P py 5 -0.582029 1 P px + 7 0.184731 1 P pz + Vector 6 Occ=1.000000D+00 E=-5.071003D-01 - MO Center= -5.9D-16, -6.6D-17, -1.3D-16, r^2= 1.2D+00 + MO Center= -5.4D-16, -4.3D-16, -4.7D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.624031 1 P s 4 -0.447679 1 P s 2 0.365468 1 P s - + Vector 7 Occ=1.000000D+00 E=-2.019088D-01 - MO Center= 1.2D-16, 8.7D-17, 6.3D-16, r^2= 1.9D+00 + MO Center= 3.5D-16, -1.4D-16, -1.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.745313 1 P pz 13 -0.368538 1 P pz - 7 -0.267537 1 P pz - + 8 0.689615 1 P px 11 -0.340997 1 P px + 10 -0.277942 1 P pz 5 -0.247543 1 P px + Vector 8 Occ=1.000000D+00 E=-2.019088D-01 - MO Center= 4.1D-16, -4.3D-17, -1.9D-16, r^2= 1.9D+00 + MO Center= 2.4D-16, 3.6D-17, 4.9D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.743585 1 P px 11 -0.367683 1 P px - 5 -0.266916 1 P px - + 10 0.659584 1 P pz 13 -0.326147 1 P pz + 8 0.310111 1 P px 7 -0.236764 1 P pz + 9 0.207810 1 P py 11 -0.153342 1 P px + Vector 9 Occ=1.000000D+00 E=-2.019088D-01 - MO Center= -1.5D-16, 7.4D-17, -3.2D-17, r^2= 1.9D+00 + MO Center= 4.6D-16, 4.4D-16, -2.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.756116 1 P py 12 -0.373880 1 P py - 6 -0.271415 1 P py - + 9 0.713887 1 P py 12 -0.352999 1 P py + 6 -0.256256 1 P py 10 -0.249203 1 P pz + Vector 10 Occ=0.000000D+00 E= 2.108475D-01 - MO Center= 8.0D-16, 9.8D-16, -7.7D-15, r^2= 4.5D+00 + MO Center= -1.7D-15, 3.8D-16, 7.8D-17, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.219398 1 P pz 10 1.108342 1 P pz - 7 -0.275633 1 P pz - + 11 1.174809 1 P px 8 1.067815 1 P px + 12 -0.383245 1 P py 9 -0.348341 1 P py + 5 -0.265554 1 P px + Vector 11 Occ=0.000000D+00 E= 2.108475D-01 - MO Center= -2.8D-15, 3.3D-15, -1.5D-16, r^2= 4.5D+00 + MO Center= -1.5D-15, -4.3D-15, -4.4D-15, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.946607 1 P py 9 0.860396 1 P py - 11 -0.794138 1 P px 8 -0.721812 1 P px - 6 -0.213971 1 P py 5 0.179507 1 P px - + 13 0.858417 1 P pz 12 0.847121 1 P py + 10 0.780238 1 P pz 9 0.769970 1 P py + 11 0.269530 1 P px 8 0.244983 1 P px + 7 -0.194037 1 P pz 6 -0.191483 1 P py + Vector 12 Occ=0.000000D+00 E= 2.108475D-01 - MO Center= -2.6D-15, -2.3D-15, -4.7D-16, r^2= 4.5D+00 + MO Center= 1.1D-15, 3.5D-15, -3.9D-15, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.936446 1 P px 8 0.851160 1 P px - 12 0.781294 1 P py 9 0.710138 1 P py - 5 -0.211674 1 P px 13 0.199471 1 P pz - 10 0.181304 1 P pz 6 -0.176604 1 P py - + 13 -0.888917 1 P pz 12 0.814033 1 P py + 10 -0.807959 1 P pz 9 0.739896 1 P py + 11 0.272612 1 P px 8 0.247784 1 P px + 7 0.200931 1 P pz 6 -0.184004 1 P py + Vector 13 Occ=0.000000D+00 E= 2.483411D-01 - MO Center= 4.2D-15, -1.8D-15, 7.7D-15, r^2= 3.0D+00 + MO Center= 1.7D-15, 1.7D-16, 7.9D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.837846 1 P s 3 1.521101 1 P s - + Vector 14 Occ=0.000000D+00 E= 5.964594D-01 - MO Center= 1.9D-17, -6.1D-17, 1.9D-16, r^2= 8.9D-01 + MO Center= -7.0D-17, -9.1D-17, -2.7D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.685743 1 P dyz 16 0.308766 1 P dxz - 15 0.249040 1 P dxy - + 17 0.991927 1 P dyy 19 -0.596936 1 P dzz + 14 -0.394990 1 P dxx + Vector 15 Occ=0.000000D+00 E= 5.964594D-01 - MO Center= 1.8D-16, 2.1D-16, -2.1D-17, r^2= 8.9D-01 + MO Center= 3.1D-17, 6.7D-18, 1.8D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.708955 1 P dxy 18 -0.263325 1 P dyz - + 14 0.915711 1 P dxx 19 -0.795707 1 P dzz + Vector 16 Occ=0.000000D+00 E= 5.964594D-01 - MO Center= 4.9D-16, 5.0D-17, 1.3D-16, r^2= 8.9D-01 + MO Center= 3.0D-16, 3.6D-16, -5.4D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.673140 1 P dxz 18 -0.293516 1 P dyz - 17 -0.179553 1 P dyy - + 18 1.316530 1 P dyz 16 0.810805 1 P dxz + 15 -0.763834 1 P dxy + Vector 17 Occ=0.000000D+00 E= 5.964594D-01 - MO Center= 4.5D-17, 2.5D-17, 4.1D-17, r^2= 8.9D-01 + MO Center= 2.5D-16, 5.7D-16, 1.3D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.945872 1 P dzz 17 -0.741081 1 P dyy - 14 -0.204791 1 P dxx 16 -0.166742 1 P dxz - + 15 1.504972 1 P dxy 18 0.854776 1 P dyz + Vector 18 Occ=0.000000D+00 E= 5.964594D-01 - MO Center= -2.7D-16, -3.6D-16, 7.8D-17, r^2= 8.9D-01 + MO Center= 7.0D-16, -3.1D-16, -1.3D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.967526 1 P dxx 17 -0.645763 1 P dyy - 19 -0.321763 1 P dzz 16 -0.272561 1 P dxz - + 16 1.529868 1 P dxz 18 -0.719173 1 P dyz + 15 0.368732 1 P dxy + Vector 19 Occ=0.000000D+00 E= 3.159280D+00 - MO Center= -6.4D-17, -1.8D-17, -3.5D-17, r^2= 7.5D-01 + MO Center= -3.2D-17, -2.8D-17, -3.5D-17, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 5.882530 1 P s 14 2.590509 1 P dxx 17 2.590509 1 P dyy 19 2.590509 1 P dzz 2 0.636218 1 P s 1 0.205856 1 P s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-7.596170D+01 - MO Center= 6.4D-19, -1.9D-18, -6.1D-19, r^2= 4.1D-03 + MO Center= 3.4D-19, -7.5D-19, -1.4D-18, r^2= 4.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996157 1 P s - + Vector 2 Occ=1.000000D+00 E=-6.241616D+00 - MO Center= 5.9D-17, 1.2D-17, 7.3D-17, r^2= 9.2D-02 + MO Center= -2.1D-18, -2.9D-17, 7.0D-17, r^2= 9.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.038472 1 P s 1 0.297826 1 P s - + Vector 3 Occ=1.000000D+00 E=-4.489071D+00 - MO Center= -3.8D-17, 3.7D-17, 2.3D-17, r^2= 8.4D-02 + MO Center= 1.0D-17, 5.9D-17, -4.8D-17, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.719587 1 P px 7 -0.686853 1 P pz - + 7 0.745052 1 P pz 6 -0.569163 1 P py + 5 -0.332603 1 P px + Vector 4 Occ=1.000000D+00 E=-4.489071D+00 - MO Center= -4.9D-17, 3.0D-18, -9.4D-18, r^2= 8.4D-02 + MO Center= -1.4D-17, -4.7D-17, -2.9D-17, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.719163 1 P pz 5 0.685806 1 P px - + 7 0.650532 1 P pz 6 0.553570 1 P py + 5 0.509943 1 P px + Vector 5 Occ=1.000000D+00 E=-4.489071D+00 - MO Center= 1.8D-17, -1.8D-17, -6.1D-18, r^2= 8.4D-02 + MO Center= -2.2D-17, 2.6D-17, -3.4D-18, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.993693 1 P py - + 5 0.786770 1 P px 6 -0.599406 1 P py + Vector 6 Occ=1.000000D+00 E=-3.824277D-01 - MO Center= 1.6D-15, 1.9D-15, 2.1D-15, r^2= 1.2D+00 + MO Center= 1.7D-15, 2.1D-15, 2.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.658694 1 P s 4 -0.463624 1 P s 2 0.368036 1 P s - + Vector 7 Occ=0.000000D+00 E=-8.406346D-02 - MO Center= 1.9D-16, 4.3D-16, -1.7D-15, r^2= 2.0D+00 + MO Center= -2.1D-15, -4.5D-16, -4.2D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.696999 1 P pz 13 -0.438036 1 P pz - 7 -0.254483 1 P pz - + 8 0.628922 1 P px 11 -0.395252 1 P px + 5 -0.229627 1 P px 9 0.215768 1 P py + 10 0.213096 1 P pz + Vector 8 Occ=0.000000D+00 E=-8.406346D-02 - MO Center= -9.7D-16, 3.8D-16, 2.8D-16, r^2= 2.0D+00 + MO Center= 8.9D-16, 2.0D-17, -1.2D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.696716 1 P px 11 -0.437858 1 P px - 5 -0.254380 1 P px - + 10 0.636670 1 P pz 13 -0.400122 1 P pz + 8 -0.258331 1 P px 7 -0.232456 1 P pz + 11 0.162350 1 P px + Vector 9 Occ=0.000000D+00 E=-8.406346D-02 - MO Center= 1.4D-16, -1.7D-15, 2.6D-16, r^2= 2.0D+00 + MO Center= 3.1D-16, -4.0D-16, 6.4D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.696314 1 P py 12 -0.437605 1 P py - 6 -0.254233 1 P py - + 9 0.652325 1 P py 12 -0.409960 1 P py + 6 -0.238172 1 P py 10 -0.191701 1 P pz + 8 -0.158844 1 P px + Vector 10 Occ=0.000000D+00 E= 2.917872D-01 - MO Center= -5.0D-16, -2.3D-17, 9.7D-15, r^2= 4.3D+00 + MO Center= 2.7D-16, 3.8D-16, 6.4D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.211370 1 P pz 10 1.158316 1 P pz - 7 -0.290634 1 P pz - + 13 1.214158 1 P pz 10 1.160983 1 P pz + 7 -0.291303 1 P pz + Vector 11 Occ=0.000000D+00 E= 2.917872D-01 - MO Center= -1.6D-15, 6.8D-15, 2.8D-16, r^2= 4.3D+00 + MO Center= 7.5D-15, 1.9D-15, 1.5D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.175135 1 P py 9 1.123668 1 P py - 11 -0.305644 1 P px 8 -0.292258 1 P px - 6 -0.281940 1 P py - + 11 1.181904 1 P px 8 1.130141 1 P px + 5 -0.283564 1 P px 12 0.278444 1 P py + 9 0.266249 1 P py + Vector 12 Occ=0.000000D+00 E= 2.917872D-01 - MO Center= 7.7D-15, 2.3D-15, 5.3D-16, r^2= 4.3D+00 + MO Center= -1.4D-15, 6.9D-15, 1.5D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.173091 1 P px 8 1.121714 1 P px - 12 0.303252 1 P py 9 0.289971 1 P py - 5 -0.281450 1 P px - + 12 1.181979 1 P py 9 1.130213 1 P py + 6 -0.283582 1 P py 11 -0.278793 1 P px + 8 -0.266582 1 P px + Vector 13 Occ=0.000000D+00 E= 3.428814D-01 - MO Center= -5.6D-15, -8.0D-15, -1.0D-14, r^2= 3.0D+00 + MO Center= -5.6D-15, -8.4D-15, -5.7D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.833862 1 P s 3 1.548965 1 P s - + Vector 14 Occ=0.000000D+00 E= 7.302934D-01 - MO Center= 1.5D-17, -4.5D-16, -3.7D-16, r^2= 8.9D-01 + MO Center= -7.9D-17, -1.8D-17, -6.2D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.705127 1 P dyz 16 -0.211467 1 P dxz - 15 0.206100 1 P dxy - + 19 0.994551 1 P dzz 17 -0.540904 1 P dyy + 14 -0.453647 1 P dxx + Vector 15 Occ=0.000000D+00 E= 7.302934D-01 - MO Center= -4.0D-16, -9.9D-16, -4.5D-17, r^2= 8.9D-01 + MO Center= -6.7D-16, -7.3D-16, -1.3D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.711894 1 P dxy 18 -0.182905 1 P dyz - 16 0.160141 1 P dxz - + 14 0.890063 1 P dxx 17 -0.838579 1 P dyy + Vector 16 Occ=0.000000D+00 E= 7.302934D-01 - MO Center= -3.6D-17, 3.0D-17, -4.5D-16, r^2= 8.9D-01 + MO Center= -6.4D-16, -8.0D-16, -3.6D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.711556 1 P dxz 18 0.227347 1 P dyz - + 15 1.611394 1 P dxy 16 0.607195 1 P dxz + 18 0.161929 1 P dyz + Vector 17 Occ=0.000000D+00 E= 7.302934D-01 - MO Center= -3.0D-16, -1.6D-16, -5.3D-17, r^2= 8.9D-01 + MO Center= -1.1D-16, 2.1D-16, -8.2D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.989187 1 P dxx 19 -0.619044 1 P dzz - 17 -0.370144 1 P dyy - + 16 1.529855 1 P dxz 18 -0.610879 1 P dyz + 15 -0.521761 1 P dxy + Vector 18 Occ=0.000000D+00 E= 7.302934D-01 - MO Center= -8.1D-18, -6.0D-16, -6.5D-16, r^2= 8.9D-01 + MO Center= -2.4D-16, -8.5D-16, -2.2D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.926106 1 P dyy 19 -0.784406 1 P dzz - + 18 1.609796 1 P dyz 16 0.524810 1 P dxz + 15 -0.356276 1 P dxy + Vector 19 Occ=0.000000D+00 E= 3.246390D+00 - MO Center= -5.9D-17, -3.2D-17, -3.1D-20, r^2= 7.6D-01 + MO Center= -1.6D-17, -2.4D-18, 1.3D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 5.871469 1 P s 14 2.590973 1 P dxx 17 2.590973 1 P dyy 19 2.590973 1 P dzz 2 0.632471 1 P s 1 0.204636 1 P s - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 5 6 7 8 9 10 - overlap 1.000 1.000 0.705 0.801 0.677 1.000 0.986 0.980 0.990 0.994 + beta 1 2 4 3 5 6 8 7 9 11 + overlap 1.000 1.000 0.919 0.936 0.958 1.000 0.705 0.718 0.953 0.853 alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 14 15 16 18 17 19 - overlap 0.902 0.900 1.000 0.954 0.997 0.938 0.934 0.931 1.000 + beta 10 10 13 15 14 18 16 17 19 + overlap 0.709 0.703 1.000 0.770 0.767 0.941 0.863 0.865 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7502 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.73E-4 2.76E-4 2.77E-4 4.62E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.00E-2 2.40E-2 2.60E-2 3.56E-2 3.56E-2 3.56E-2 3.56E-2 0.0 0.0 0.0 +dft: xc 6 6 6 6.30E-2 6.62E-2 6.80E-2 7.44E-2 7.44E-2 7.44E-2 1.24E-2 0.0 0.0 0.0 +dft:xcrho 48 57 66 1.70E-2 1.75E-2 1.80E-2 1.62E-2 1.67E-2 1.73E-2 2.62E-4 0.0 0.0 0.0 +dft:tabcd 48 57 66 1.00E-2 1.27E-2 1.60E-2 1.23E-2 1.28E-2 1.30E-2 1.97E-4 0.0 0.0 0.0 +dft:ebf 48 57 66 5.00E-3 7.25E-3 9.00E-3 8.05E-3 8.18E-3 8.31E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 48 57 66 0.0 7.50E-4 1.00E-3 1.48E-3 1.53E-3 1.59E-3 2.42E-5 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 8.89E-4 8.91E-4 8.94E-4 6.88E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.70E-5 4.94E-5 5.22E-5 8.70E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.22E-3 1.22E-3 1.23E-3 1.02E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 4.41E-3 4.41E-3 4.41E-3 7.36E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 6.30E-2 6.62E-2 6.80E-2 7.51E-2 7.51E-2 7.51E-2 1.25E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 3.50E-3 4.00E-3 2.65E-3 2.74E-3 2.78E-3 3.05E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.50E-3 6.00E-3 5.89E-3 5.93E-3 5.96E-3 5.96E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.10 0.11 0.11 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.11 0.12 0.12 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.13D-04s - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 0.6s wall: 0.6s - - + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F T T F 0.000000 1.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1814,12 +2010,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1986 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -1831,7 +2026,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1846,7 +2041,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1855,17 +2050,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Becke88 Exchange (AD Becke, Phys.Rev.A 38, 3098 (1988) doi:10.1103/PhysRevA.38.3098) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -340.59105084 - + Non-variational initial energy ------------------------------ @@ -1874,11941 +2064,335 @@ set dft:direct F 2-e energy = 130.781547 HOMO = -0.168362 LUMO = -0.168362 - - Time after variat. SCF: 0.8 - Time prior to 1st pass: 0.8 + + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** + Max. records in memory = 2 Max. records in file = 47499998 No. of bits per label = 8 No. of bits per value = 64 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12727916 + Heap Space remaining (MW): 12.90 12899962 Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.6387234258 -3.41D+02 2.41D-02 4.28D-02 1.0 - 9.70D-03 3.05D-02 - d= 0,ls=0.0,diis 2 -340.6507380267 -1.20D-02 1.16D-02 5.58D-03 1.2 - 7.32D-03 2.86D-03 - d= 0,ls=0.0,diis 3 -340.6543931882 -3.66D-03 3.21D-03 1.01D-03 1.4 - 1.87D-03 5.92D-04 - d= 0,ls=0.0,diis 4 -340.6549838669 -5.91D-04 6.82D-05 2.54D-07 1.6 - 4.13D-05 8.67D-08 - d= 0,ls=0.0,diis 5 -340.6549841037 -2.37D-07 1.10D-06 8.17D-10 1.8 - 1.01D-05 4.43D-09 - d= 0,ls=0.0,diis 6 -340.6549841066 -2.96D-09 9.40D-08 1.68D-12 2.0 - 2.60D-07 3.35D-12 + d= 0,ls=0.0,diis 1 -340.6621293538 -3.41D+02 2.41D-02 4.20D-02 0.3 + 1.07D-02 3.26D-02 + d= 0,ls=0.0,diis 2 -340.6738748611 -1.17D-02 1.20D-02 5.95D-03 0.3 + 7.61D-03 2.97D-03 + d= 0,ls=0.0,diis 3 -340.6777093563 -3.83D-03 3.39D-03 1.14D-03 0.3 + 2.04D-03 6.61D-04 + d= 0,ls=0.0,diis 4 -340.6783928347 -6.83D-04 6.86D-05 2.84D-07 0.3 + 2.02D-05 3.46D-08 + d= 0,ls=0.0,diis 5 -340.6783930395 -2.05D-07 2.28D-06 9.94D-10 0.4 + 7.12D-06 2.53D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -340.654984106633 - One electron energy = -471.187060698420 - Coulomb energy = 153.074932418421 - Exchange-Corr. energy = -22.542855826634 + Total DFT energy = -340.678393039469 + One electron energy = -471.167011191912 + Coulomb energy = 153.053106770237 + Exchange-Corr. energy = -22.564488617794 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 14.999999988390 - - Total iterative time = 1.3s + Numeric. integr. density = 14.999999988261 + Total iterative time = 0.2s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.639926D+01 - MO Center= 1.1D-18, 4.2D-18, -1.6D-18, r^2= 4.1D-03 + + Vector 1 Occ=1.000000D+00 E=-7.640600D+01 + MO Center= -3.4D-18, 1.3D-18, -2.6D-18, r^2= 4.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.996778 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.310635D+00 - MO Center= -1.1D-16, -1.6D-16, -2.9D-17, r^2= 9.1D-02 + 1 0.996804 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.311972D+00 + MO Center= -1.4D-17, 5.5D-17, 1.2D-16, r^2= 9.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.041173 1 P s 1 0.297368 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.538440D+00 - MO Center= 1.8D-16, 1.2D-16, 2.3D-16, r^2= 8.4D-02 + 2 1.041276 1 P s 1 0.297347 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.537337D+00 + MO Center= 1.2D-16, 3.2D-17, -3.0D-17, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.751009 1 P pz 6 0.597477 1 P py - 5 0.261857 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.538440D+00 - MO Center= 2.7D-17, 9.1D-17, -4.6D-17, r^2= 8.4D-02 + 5 0.856010 1 P px 6 -0.499243 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.537337D+00 + MO Center= 5.2D-18, 3.9D-17, -2.0D-17, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.693794 1 P py 7 -0.652266 1 P pz - 5 0.287682 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.538440D+00 - MO Center= -7.3D-19, -2.4D-17, -3.4D-17, r^2= 8.4D-02 + 6 0.860000 1 P py 5 0.499480 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.537337D+00 + MO Center= -2.6D-17, -4.5D-18, -6.2D-17, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.915550 1 P px 6 -0.388887 1 P py - - Vector 6 Occ=1.000000D+00 E=-5.166239D-01 - MO Center= 2.0D-16, -2.9D-16, 9.2D-17, r^2= 1.2D+00 + 7 0.990743 1 P pz + + Vector 6 Occ=1.000000D+00 E=-5.170632D-01 + MO Center= 1.4D-16, -1.8D-16, -5.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.619031 1 P s 4 -0.440609 1 P s - 2 0.361263 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.086330D-01 - MO Center= -2.4D-17, 6.2D-16, -1.8D-16, r^2= 1.8D+00 + 3 0.618376 1 P s 4 -0.439078 1 P s + 2 0.361019 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.088509D-01 + MO Center= 1.5D-16, 8.1D-17, -9.2D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.735042 1 P py 12 -0.350699 1 P py - 6 -0.261099 1 P py 8 -0.167285 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.086330D-01 - MO Center= -2.2D-16, -6.9D-17, -1.3D-16, r^2= 1.8D+00 + 8 0.646935 1 P px 9 0.405202 1 P py + 11 -0.311053 1 P px 5 -0.230011 1 P px + 12 -0.194825 1 P py + + Vector 8 Occ=1.000000D+00 E=-2.088509D-01 + MO Center= -6.6D-18, -1.4D-17, 6.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.668921 1 P px 11 -0.319152 1 P px - 10 0.309147 1 P pz 5 -0.237612 1 P px - 9 0.209977 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.086330D-01 - MO Center= 4.3D-17, 3.0D-16, 4.4D-16, r^2= 1.8D+00 + 10 0.760212 1 P pz 13 -0.365518 1 P pz + 7 -0.270286 1 P pz + + Vector 9 Occ=1.000000D+00 E=-2.088509D-01 + MO Center= -5.6D-17, 2.0D-17, -1.8D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.687531 1 P pz 8 -0.334182 1 P px - 13 -0.328031 1 P pz 7 -0.244223 1 P pz - 11 0.159443 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.081027D-01 - MO Center= 9.2D-17, -4.1D-15, 3.6D-16, r^2= 4.5D+00 + 9 0.647165 1 P py 8 -0.400968 1 P px + 12 -0.311164 1 P py 6 -0.230093 1 P py + 11 0.192790 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.044335D-01 + MO Center= 6.7D-15, -8.1D-17, 1.3D-15, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.234779 1 P py 9 1.114233 1 P py - 6 -0.274709 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.081027D-01 - MO Center= -1.4D-16, -5.5D-16, -4.3D-15, r^2= 4.5D+00 + 11 1.215704 1 P px 8 1.098736 1 P px + 5 -0.271068 1 P px 13 0.233012 1 P pz + 10 0.210593 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.044335D-01 + MO Center= 8.3D-16, -9.6D-16, -4.6D-15, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.233162 1 P pz 10 1.112773 1 P pz - 7 -0.274349 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.081027D-01 - MO Center= 1.1D-14, -2.2D-16, -5.4D-16, r^2= 4.5D+00 + 13 1.192900 1 P pz 10 1.078126 1 P pz + 7 -0.265983 1 P pz 12 0.236118 1 P py + 11 -0.231810 1 P px 9 0.213400 1 P py + 8 -0.209507 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.044335D-01 + MO Center= 1.6D-16, 4.5D-15, -6.2D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.236449 1 P px 8 1.115740 1 P px - 5 -0.275081 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.469988D-01 - MO Center= -1.1D-14, 4.7D-15, 4.6D-15, r^2= 3.0D+00 + 12 1.215105 1 P py 9 1.098194 1 P py + 6 -0.270934 1 P py 13 -0.234932 1 P pz + 10 -0.212329 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.470131D-01 + MO Center= -7.4D-15, -4.0D-15, 4.2D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.839563 1 P s 3 1.513860 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.885036D-01 - MO Center= -2.6D-18, 1.2D-17, -1.4D-16, r^2= 8.9D-01 + 4 1.839928 1 P s 3 1.513218 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.875817D-01 + MO Center= -1.0D-17, 8.8D-17, 3.4D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.689978 1 P dyz 16 0.372173 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 5.885036D-01 - MO Center= 2.6D-17, 1.2D-17, -2.3D-17, r^2= 8.9D-01 + 17 0.917057 1 P dyy 19 -0.802558 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 5.875817D-01 + MO Center= -1.4D-16, -2.4D-17, 1.6D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.675084 1 P dxz 18 -0.372936 1 P dyz - 15 -0.228949 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 5.885036D-01 - MO Center= -1.3D-16, 1.8D-16, 4.8D-17, r^2= 8.9D-01 + 14 0.992497 1 P dxx 19 -0.595579 1 P dzz + 17 -0.396918 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 5.875817D-01 + MO Center= 1.8D-16, 8.7D-16, -3.5D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.714739 1 P dxy 16 0.233055 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 5.885036D-01 - MO Center= -2.9D-18, 3.2D-16, 1.4D-17, r^2= 8.9D-01 + 15 1.583721 1 P dxy 16 -0.662100 1 P dxz + 18 0.223533 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.875817D-01 + MO Center= 2.0D-16, 1.7D-16, -3.2D-18, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.927593 1 P dyy 19 -0.784705 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 5.885036D-01 - MO Center= -3.4D-16, 1.0D-16, -5.6D-17, r^2= 8.9D-01 + 16 1.517778 1 P dxz 18 0.628599 1 P dyz + 15 0.545665 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.875817D-01 + MO Center= 8.3D-17, 8.1D-18, -1.7D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.989115 1 P dxx 19 -0.617051 1 P dzz - 17 -0.372064 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.152298D+00 - MO Center= 2.0D-17, -4.0D-17, -4.9D-17, r^2= 7.5D-01 + 18 1.597365 1 P dyz 16 -0.504505 1 P dxz + 15 -0.438028 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.150947D+00 + MO Center= -4.2D-17, 2.9D-17, -1.2D-16, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 5.884883 1 P s 14 2.590338 1 P dxx - 17 2.590338 1 P dyy 19 2.590338 1 P dzz - 2 0.632792 1 P s 1 0.204099 1 P s - - + 3 5.885114 1 P s 14 2.590328 1 P dxx + 17 2.590328 1 P dyy 19 2.590328 1 P dzz + 2 0.632796 1 P s 1 0.204064 1 P s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.638782D+01 - MO Center= 3.8D-18, 1.2D-18, 4.1D-18, r^2= 4.1D-03 + + Vector 1 Occ=1.000000D+00 E=-7.639479D+01 + MO Center= -7.1D-19, -1.1D-18, 2.2D-18, r^2= 4.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.996803 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.297899D+00 - MO Center= 5.9D-18, 6.4D-17, 3.7D-17, r^2= 9.1D-02 + 1 0.996828 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.299325D+00 + MO Center= -2.7D-17, -7.3D-17, -6.0D-17, r^2= 9.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.041725 1 P s 1 0.297502 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.521347D+00 - MO Center= -1.7D-17, -1.8D-17, 1.3D-17, r^2= 8.3D-02 + 2 1.041573 1 P s 1 0.297394 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.520563D+00 + MO Center= 5.4D-17, 6.2D-17, 1.6D-17, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.712078 1 P py 5 0.614904 1 P px - 7 -0.325709 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.521347D+00 - MO Center= 6.1D-18, -2.6D-17, 6.5D-17, r^2= 8.3D-02 + 6 0.795217 1 P py 5 0.548600 1 P px + 7 0.239972 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.520563D+00 + MO Center= 3.8D-17, -4.0D-17, -1.2D-17, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.690545 1 P px 7 0.652426 1 P pz - 6 -0.297885 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.521347D+00 - MO Center= 5.4D-17, -1.8D-17, -4.5D-17, r^2= 8.3D-02 + 7 0.674654 1 P pz 6 -0.542546 1 P py + 5 0.491331 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.520563D+00 + MO Center= -2.3D-17, -1.2D-17, 2.6D-17, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.677865 1 P pz 6 0.628854 1 P py - 5 -0.369173 1 P px - - Vector 6 Occ=1.000000D+00 E=-3.905369D-01 - MO Center= -1.3D-16, -2.1D-16, -2.4D-16, r^2= 1.2D+00 + 7 -0.691502 1 P pz 5 0.669740 1 P px + 6 -0.253363 1 P py + + Vector 6 Occ=1.000000D+00 E=-3.923689D-01 + MO Center= 1.3D-16, -3.5D-16, -2.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.665380 1 P s 4 -0.460894 1 P s - 2 0.365771 1 P s - - Vector 7 Occ=0.000000D+00 E=-9.091775D-02 - MO Center= 3.4D-17, 8.1D-17, 1.9D-17, r^2= 2.1D+00 + 3 0.676798 1 P s 4 -0.461563 1 P s + 2 0.367220 1 P s + + Vector 7 Occ=0.000000D+00 E=-9.329697D-02 + MO Center= 1.7D-17, -5.2D-17, 1.4D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.684743 1 P py 12 -0.439918 1 P py - 6 -0.249242 1 P py - - Vector 8 Occ=0.000000D+00 E=-9.091775D-02 - MO Center= -2.0D-16, 6.4D-17, 7.5D-17, r^2= 2.1D+00 + 10 0.664052 1 P pz 13 -0.443486 1 P pz + 7 -0.243138 1 P pz 9 -0.155737 1 P py + + Vector 8 Occ=0.000000D+00 E=-9.329697D-02 + MO Center= -3.0D-16, 5.1D-16, 6.9D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.504123 1 P px 10 -0.467912 1 P pz - 11 -0.323877 1 P px 13 0.300613 1 P pz - 5 -0.183498 1 P px 7 0.170317 1 P pz - - Vector 9 Occ=0.000000D+00 E=-9.091775D-02 - MO Center= 1.1D-16, 1.5D-16, 1.5D-16, r^2= 2.1D+00 + 9 0.577002 1 P py 12 -0.385349 1 P py + 8 -0.339248 1 P px 11 0.226566 1 P px + 6 -0.211265 1 P py + + Vector 9 Occ=0.000000D+00 E=-9.329697D-02 + MO Center= 2.3D-16, 1.2D-16, -7.6D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.510375 1 P pz 8 0.463435 1 P px - 13 -0.327894 1 P pz 11 -0.297737 1 P px - 7 -0.185773 1 P pz 5 -0.168688 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.814165D-01 - MO Center= 9.7D-18, -8.4D-16, -3.5D-17, r^2= 4.3D+00 + 8 0.591718 1 P px 11 -0.395177 1 P px + 9 0.328777 1 P py 12 -0.219573 1 P py + 5 -0.216654 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.746530D-01 + MO Center= -1.8D-15, 1.2D-16, 4.3D-16, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.206785 1 P py 9 1.159508 1 P py - 6 -0.289871 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.814165D-01 - MO Center= 1.5D-16, -3.5D-16, 3.2D-15, r^2= 4.3D+00 + 11 1.182390 1 P px 8 1.145743 1 P px + 5 -0.287417 1 P px 13 -0.232754 1 P pz + 10 -0.225540 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.746530D-01 + MO Center= -1.0D-15, -5.2D-17, -5.2D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.207034 1 P pz 10 1.159747 1 P pz - 7 -0.289931 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.814165D-01 - MO Center= 6.3D-15, -9.9D-17, 6.2D-17, r^2= 4.3D+00 + 13 1.185522 1 P pz 10 1.148778 1 P pz + 7 -0.288178 1 P pz 11 0.233664 1 P px + 8 0.226422 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.746530D-01 + MO Center= 9.1D-17, 1.6D-15, 1.6D-17, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.211823 1 P px 8 1.164348 1 P px - 5 -0.291081 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.344398D-01 - MO Center= -6.3D-15, 1.6D-15, -3.3D-15, r^2= 3.0D+00 + 12 1.205074 1 P py 9 1.167724 1 P py + 6 -0.292931 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.252590D-01 + MO Center= 2.7D-15, -1.7D-15, 5.0D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.834542 1 P s 3 1.552047 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.257634D-01 - MO Center= 1.2D-16, 2.3D-16, 2.0D-16, r^2= 8.9D-01 + 4 1.834374 1 P s 3 1.555187 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.254233D-01 + MO Center= -1.2D-17, 1.7D-16, -1.2D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.508134 1 P dyz 16 0.650856 1 P dxz - 15 -0.543337 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 7.257634D-01 - MO Center= -2.1D-16, 1.1D-16, 1.1D-16, r^2= 8.9D-01 + 19 0.946152 1 P dzz 17 -0.751048 1 P dyy + 14 -0.195104 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 7.254233D-01 + MO Center= -2.7D-16, -1.1D-16, 4.6D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.307108 1 P dxz 15 1.124437 1 P dxy - 18 -0.159674 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 7.257634D-01 - MO Center= -2.2D-16, 9.2D-18, 2.5D-17, r^2= 8.9D-01 + 14 0.967942 1 P dxx 17 -0.645290 1 P dyy + 19 -0.322652 1 P dzz 18 0.267199 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 7.254233D-01 + MO Center= -2.0D-16, 8.0D-17, -3.4D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.196608 1 P dxy 16 -0.925174 1 P dxz - 18 0.836236 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 7.257634D-01 - MO Center= -2.3D-17, -1.5D-16, -3.2D-16, r^2= 8.9D-01 + 18 1.183544 1 P dyz 16 1.010235 1 P dxz + 15 0.753350 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 7.254233D-01 + MO Center= -7.4D-17, -9.3D-17, 5.9D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.913907 1 P dzz 17 -0.801471 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 7.257634D-01 - MO Center= -1.8D-16, -9.6D-17, -2.1D-18, r^2= 8.9D-01 + 15 1.409792 1 P dxy 16 -1.005002 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 7.254233D-01 + MO Center= -1.6D-16, 2.5D-16, 1.8D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.993375 1 P dxx 17 -0.594110 1 P dyy - 19 -0.399265 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.229753D+00 - MO Center= -1.7D-17, -1.0D-16, -2.3D-17, r^2= 7.6D-01 + 18 1.233662 1 P dyz 16 -0.980169 1 P dxz + 15 -0.662506 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.223539D+00 + MO Center= -5.1D-17, -1.0D-17, -7.4D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 5.869851 1 P s 14 2.591010 1 P dxx - 17 2.591010 1 P dyy 19 2.591010 1 P dzz - 2 0.628681 1 P s 1 0.202718 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 9 8 10 - overlap 1.000 1.000 0.796 0.892 0.749 1.000 0.916 0.854 0.930 0.984 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 14 16 15 17 18 19 - overlap 0.982 0.996 1.000 0.938 0.710 0.746 0.960 0.967 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7502 (Exact = 3.7500) - - - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 1.4s wall: 1.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.19430000 Hartree-Fock Exchange - 1.00000000 B97 Exchange (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 2.1 - Time prior to 1st pass: 2.1 - - #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12727916 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.4155212124 -3.40D+02 2.06D-02 3.08D-02 2.4 - 5.84D-03 1.62D-02 - d= 0,ls=0.0,diis 2 -340.4283657041 -1.28D-02 6.22D-03 2.16D-03 2.6 - 5.46D-03 1.92D-03 - d= 0,ls=0.0,diis 3 -340.4300136232 -1.65D-03 1.61D-03 2.42D-04 2.8 - 6.91D-04 1.25D-04 - d= 0,ls=0.0,diis 4 -340.4301439016 -1.30D-04 7.57D-05 2.46D-07 3.0 - 1.98D-04 1.52D-06 - d= 0,ls=0.0,diis 5 -340.4301450884 -1.19D-06 3.88D-06 1.12D-09 3.2 - 1.95D-05 1.36D-08 - d= 0,ls=0.0,diis 6 -340.4301450971 -8.66D-09 4.55D-07 1.62D-11 3.4 - 1.66D-07 5.21D-12 - - - Total DFT energy = -340.430145097098 - One electron energy = -471.192678949331 - Coulomb energy = 153.086995661110 - Exchange-Corr. energy = -22.324461808877 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999988607 - - Total iterative time = 1.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.701927D+01 - MO Center= -7.0D-19, 3.2D-18, -2.7D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996765 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.539913D+00 - MO Center= 1.1D-17, 9.6D-17, -4.0D-18, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.043780 1 P s 1 0.298381 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.698182D+00 - MO Center= -1.1D-17, -4.6D-17, 4.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.934576 1 P pz 5 -0.282867 1 P px - 6 -0.194083 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.698182D+00 - MO Center= -2.1D-18, -5.3D-17, -1.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.880352 1 P py 5 -0.462893 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.698182D+00 - MO Center= -3.9D-17, -2.9D-17, 6.6D-21, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.834764 1 P px 6 0.422406 1 P py - 7 0.340378 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.766305D-01 - MO Center= 2.9D-17, -3.9D-17, 1.5D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.590605 1 P s 4 -0.449670 1 P s - 2 0.355988 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.419559D-01 - MO Center= -5.5D-17, -6.6D-17, 4.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.707525 1 P py 12 -0.333492 1 P py - 6 -0.249636 1 P py 10 -0.226988 1 P pz - 8 -0.198278 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.419559D-01 - MO Center= -4.7D-17, -3.7D-17, -1.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.730866 1 P pz 13 -0.344493 1 P pz - 7 -0.257871 1 P pz 9 0.238804 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.419559D-01 - MO Center= -1.3D-16, -6.1D-17, -5.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.742884 1 P px 11 -0.350158 1 P px - 5 -0.262112 1 P px 9 0.183877 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.413819D-01 - MO Center= 2.1D-15, -4.1D-16, -8.3D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.200613 1 P pz 10 1.080772 1 P pz - 11 -0.302612 1 P px 8 -0.272406 1 P px - 7 -0.264978 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.413819D-01 - MO Center= 2.6D-15, 1.0D-15, 7.1D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.135602 1 P px 8 1.022250 1 P px - 12 0.418963 1 P py 9 0.377143 1 P py - 13 0.266612 1 P pz 5 -0.250630 1 P px - 10 0.240000 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.413819D-01 - MO Center= -1.0D-15, 2.7D-15, -2.6D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.165125 1 P py 9 1.048826 1 P py - 11 -0.393749 1 P px 8 -0.354446 1 P px - 6 -0.257145 1 P py 13 -0.153787 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.851593D-01 - MO Center= -3.7D-15, -3.1D-15, 7.8D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.837405 1 P s 3 1.492156 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.407294D-01 - MO Center= -7.8D-17, 2.6D-16, -7.6D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.376148 1 P dyz 16 -0.905895 1 P dxz - 15 -0.533262 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 6.407294D-01 - MO Center= 1.7D-16, 1.0D-17, -2.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.302123 1 P dxz 18 1.034755 1 P dyz - 15 0.466434 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 6.407294D-01 - MO Center= 3.3D-16, 3.4D-19, 2.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.556618 1 P dxy 16 -0.664964 1 P dxz - 14 0.185883 1 P dxx 18 0.172472 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 6.407294D-01 - MO Center= 8.6D-17, 6.3D-17, 2.8D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.990001 1 P dyy 14 -0.573145 1 P dxx - 19 -0.416856 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 6.407294D-01 - MO Center= -8.5D-18, -1.6D-17, -6.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.901889 1 P dzz 14 -0.794689 1 P dxx - 15 0.242060 1 P dxy 16 -0.165100 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.255480D+00 - MO Center= 1.4D-17, 3.0D-17, -5.5D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.893226 1 P s 14 2.589654 1 P dxx - 17 2.589654 1 P dyy 19 2.589654 1 P dzz - 2 0.631745 1 P s 1 0.203925 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.700614D+01 - MO Center= 2.3D-18, -8.4D-19, 3.8D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996805 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.527054D+00 - MO Center= 4.3D-17, -6.1D-17, -1.6D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044295 1 P s 1 0.298460 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.677261D+00 - MO Center= 3.7D-18, -3.5D-17, 1.2D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.906946 1 P pz 6 -0.377585 1 P py - 5 0.165198 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.677261D+00 - MO Center= -2.8D-18, 3.5D-17, 6.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.869851 1 P py 5 0.388407 1 P px - 7 0.291395 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.677261D+00 - MO Center= -9.7D-17, 6.4D-17, 1.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.902365 1 P px 6 -0.305287 1 P py - 7 -0.291462 1 P pz - - Vector 6 Occ=1.000000D+00 E=-4.150542D-01 - MO Center= -3.6D-18, -2.5D-16, -7.2D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.620295 1 P s 4 -0.478976 1 P s - 2 0.358766 1 P s - - Vector 7 Occ=0.000000D+00 E=-5.801735D-02 - MO Center= 7.6D-17, 1.9D-16, -3.4D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.605813 1 P py 12 -0.508266 1 P py - 6 -0.227532 1 P py - - Vector 8 Occ=0.000000D+00 E=-5.801735D-02 - MO Center= 1.2D-17, -8.2D-18, 3.2D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.615215 1 P pz 13 -0.516155 1 P pz - 7 -0.231063 1 P pz - - Vector 9 Occ=0.000000D+00 E=-5.801735D-02 - MO Center= -1.5D-16, 2.8D-17, 7.1D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.609046 1 P px 11 -0.510979 1 P px - 5 -0.228746 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.078658D-01 - MO Center= 1.8D-16, 1.3D-17, -3.1D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.204783 1 P pz 13 1.181634 1 P pz - 7 -0.304984 1 P pz - - Vector 11 Occ=0.000000D+00 E= 3.078658D-01 - MO Center= -1.2D-16, 1.2D-17, -3.0D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.945268 1 P px 11 0.927106 1 P px - 9 0.747118 1 P py 12 0.732763 1 P py - 5 -0.239289 1 P px 6 -0.189129 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.078658D-01 - MO Center= 1.9D-15, -2.3D-15, 9.9D-17, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.946032 1 P py 12 0.927854 1 P py - 8 -0.747095 1 P px 11 -0.732740 1 P px - 6 -0.239482 1 P py 5 0.189123 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.646472D-01 - MO Center= -2.1D-15, 2.3D-15, 2.9D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.829988 1 P s 3 1.512066 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.861063D-01 - MO Center= -5.7D-17, 4.3D-17, 3.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.440214 1 P dyz 16 0.901275 1 P dxz - 15 -0.229401 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 7.861063D-01 - MO Center= -3.0D-16, 1.9D-16, -6.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.450701 1 P dxz 18 -0.935291 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 7.861063D-01 - MO Center= 7.8D-17, -4.8D-17, 1.7D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.707778 1 P dxy 18 0.192159 1 P dyz - 16 0.157939 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 7.861063D-01 - MO Center= -1.0D-16, -5.7D-17, -7.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.951003 1 P dyy 14 -0.738486 1 P dxx - 19 -0.212517 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 7.861063D-01 - MO Center= -2.7D-17, 1.8D-17, -4.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.962542 1 P dzz 14 -0.660109 1 P dxx - 17 -0.302433 1 P dyy 16 0.229590 1 P dxz - 15 -0.162316 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.326152D+00 - MO Center= -1.6D-17, -3.3D-18, -6.7D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.885095 1 P s 14 2.590018 1 P dxx - 17 2.590018 1 P dyy 19 2.590018 1 P dzz - 2 0.628794 1 P s 1 0.203071 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 8 9 10 - overlap 1.000 1.000 0.881 0.705 0.797 1.000 0.878 0.970 0.898 0.968 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 15 14 16 17 18 19 - overlap 0.927 0.928 1.000 0.864 0.846 0.857 0.968 0.923 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7503 (Exact = 3.7500) - - - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 1.4s wall: 1.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-1 Exchange (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 3.6 - Time prior to 1st pass: 3.6 - - #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12727916 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.4622059559 -3.40D+02 2.02D-02 2.95D-02 3.9 - 5.91D-03 1.55D-02 - d= 0,ls=0.0,diis 2 -340.4749264289 -1.27D-02 5.98D-03 2.04D-03 4.1 - 5.35D-03 1.86D-03 - d= 0,ls=0.0,diis 3 -340.4764967115 -1.57D-03 1.53D-03 2.19D-04 4.3 - 6.45D-04 1.12D-04 - d= 0,ls=0.0,diis 4 -340.4766146011 -1.18D-04 7.47D-05 2.43D-07 4.5 - 2.00D-04 1.57D-06 - d= 0,ls=0.0,diis 5 -340.4766158012 -1.20D-06 4.30D-06 1.09D-09 4.7 - 1.89D-05 1.25D-08 - d= 0,ls=0.0,diis 6 -340.4766158092 -8.01D-09 4.55D-07 1.60D-11 4.9 - 1.56D-07 4.80D-12 - - - Total DFT energy = -340.476615809176 - One electron energy = -471.182537785108 - Coulomb energy = 153.076252625506 - Exchange-Corr. energy = -22.370330649574 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999988546 - - Total iterative time = 1.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.708885D+01 - MO Center= -2.2D-18, -7.3D-19, 2.5D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996795 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.557848D+00 - MO Center= 7.6D-17, 7.1D-17, -1.6D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.043942 1 P s 1 0.298377 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.709787D+00 - MO Center= 5.9D-17, -8.3D-17, 4.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.756910 1 P pz 5 0.557174 1 P px - 6 0.328337 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.709787D+00 - MO Center= -2.1D-17, 3.6D-17, 1.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.775545 1 P px 6 -0.520057 1 P py - 7 -0.345298 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.709787D+00 - MO Center= -1.9D-17, -7.7D-17, 9.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.782877 1 P py 7 -0.546824 1 P pz - 5 0.281509 1 P px - - Vector 6 Occ=1.000000D+00 E=-5.812084D-01 - MO Center= -1.6D-16, 5.4D-17, 2.8D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.589311 1 P s 4 -0.450161 1 P s - 2 0.355708 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.443767D-01 - MO Center= 1.8D-16, -1.9D-17, -1.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.578293 1 P px 9 -0.478345 1 P py - 11 -0.273585 1 P px 12 0.226301 1 P py - 5 -0.204073 1 P px 6 0.168803 1 P py - 10 0.163995 1 P pz - - Vector 8 Occ=1.000000D+00 E=-2.443767D-01 - MO Center= 5.2D-17, 7.5D-17, 3.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.593046 1 P py 8 0.419847 1 P px - 12 -0.280564 1 P py 10 0.249311 1 P pz - 6 -0.209279 1 P py 11 -0.198626 1 P px - - Vector 9 Occ=1.000000D+00 E=-2.443767D-01 - MO Center= 1.7D-16, -7.1D-17, -7.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.707871 1 P pz 13 -0.334887 1 P pz - 8 -0.281845 1 P px 7 -0.249800 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.431000D-01 - MO Center= 2.2D-15, 2.5D-16, 2.8D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.226797 1 P px 8 1.105165 1 P px - 5 -0.270984 1 P px 12 0.162125 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.431000D-01 - MO Center= -5.9D-17, 2.1D-15, -1.6D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.222330 1 P py 9 1.101141 1 P py - 6 -0.269997 1 P py 11 -0.167639 1 P px - 8 -0.151018 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.431000D-01 - MO Center= 2.3D-17, 4.0D-16, -3.0D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.232066 1 P pz 10 1.109911 1 P pz - 7 -0.272147 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.877757D-01 - MO Center= -1.7D-15, -2.9D-15, 2.6D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.837286 1 P s 3 1.490706 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.451390D-01 - MO Center= 3.1D-17, 3.0D-16, -8.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.209299 1 P dyz 16 0.987769 1 P dxz - 15 0.749345 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 6.451390D-01 - MO Center= -2.6D-16, -2.9D-17, 3.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.231267 1 P dyz 15 -0.886234 1 P dxy - 16 -0.834954 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 6.451390D-01 - MO Center= 2.4D-16, 2.7D-16, -2.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.284774 1 P dxy 16 -1.151942 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 6.451390D-01 - MO Center= 7.6D-17, 3.1D-17, -1.8D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.955790 1 P dzz 17 -0.731884 1 P dyy - 14 -0.223906 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 6.451390D-01 - MO Center= -7.4D-17, 2.4D-16, 1.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.974316 1 P dxx 17 -0.680853 1 P dyy - 19 -0.293462 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.262518D+00 - MO Center= -2.5D-18, 3.4D-17, -4.5D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.893714 1 P s 14 2.589609 1 P dxx - 17 2.589609 1 P dyy 19 2.589609 1 P dzz - 2 0.631655 1 P s 1 0.203869 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.707571D+01 - MO Center= 3.4D-18, -4.8D-19, 1.8D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996835 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.544963D+00 - MO Center= -3.0D-17, -8.7D-17, 2.7D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044385 1 P s 1 0.298428 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.688711D+00 - MO Center= 4.7D-18, 1.6D-17, -6.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.778722 1 P pz 6 -0.620661 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.688711D+00 - MO Center= -5.8D-17, 6.3D-17, 5.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.715130 1 P py 7 0.555850 1 P pz - 5 -0.414669 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.688711D+00 - MO Center= 6.9D-17, 4.0D-17, 4.1D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.905360 1 P px 6 0.309354 1 P py - 7 0.277407 1 P pz - - Vector 6 Occ=1.000000D+00 E=-4.184931D-01 - MO Center= -1.4D-16, -7.1D-17, -1.5D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.622348 1 P s 4 -0.478946 1 P s - 2 0.358873 1 P s - - Vector 7 Occ=0.000000D+00 E=-5.642006D-02 - MO Center= -1.4D-16, -8.7D-17, -7.0D-18, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.509287 1 P px 11 -0.434104 1 P px - 10 -0.250304 1 P pz 9 0.235310 1 P py - 13 0.213353 1 P pz 12 -0.200573 1 P py - 5 -0.191792 1 P px - - Vector 8 Occ=0.000000D+00 E=-5.642006D-02 - MO Center= 3.8D-17, 5.8D-17, 4.7D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.486142 1 P pz 13 -0.414375 1 P pz - 9 0.369323 1 P py 12 -0.314802 1 P py - 7 -0.183075 1 P pz - - Vector 9 Occ=0.000000D+00 E=-5.642006D-02 - MO Center= -3.5D-17, -4.6D-17, -3.6D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.430843 1 P py 12 -0.367240 1 P py - 8 -0.336690 1 P px 11 0.286986 1 P px - 10 -0.280019 1 P pz 13 0.238681 1 P pz - 6 -0.162251 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.095546D-01 - MO Center= 2.7D-15, 4.8D-16, -1.4D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.184656 1 P px 11 1.157752 1 P px - 5 -0.300249 1 P px 9 0.234996 1 P py - 12 0.229659 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.095546D-01 - MO Center= -6.0D-16, 1.8D-15, -3.0D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.169203 1 P py 12 1.142650 1 P py - 6 -0.296333 1 P py 8 -0.234681 1 P px - 11 -0.229352 1 P px 10 -0.191858 1 P pz - 13 -0.187501 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.095546D-01 - MO Center= -8.2D-18, 6.6D-17, 8.9D-17, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.192402 1 P pz 13 1.165323 1 P pz - 7 -0.302212 1 P pz 9 0.191473 1 P py - 12 0.187125 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.651423D-01 - MO Center= -2.5D-15, -2.1D-15, 1.8D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.829997 1 P s 3 1.511385 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.898743D-01 - MO Center= 1.6D-16, 6.5D-17, 3.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.669244 1 P dxz 18 0.444032 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 7.898743D-01 - MO Center= -2.9D-17, 9.6D-17, -1.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.662197 1 P dyz 16 -0.449778 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 7.898743D-01 - MO Center= 3.9D-16, -2.1D-16, 4.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.681431 1 P dxy 17 -0.216610 1 P dyy - 19 0.171365 1 P dzz - - Vector 17 Occ=0.000000D+00 E= 7.898743D-01 - MO Center= 1.1D-16, 3.4D-16, 1.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.871841 1 P dyy 19 -0.798827 1 P dzz - 15 0.398745 1 P dxy 18 -0.166158 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 7.898743D-01 - MO Center= -5.7D-16, 1.2D-17, 5.9D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.995854 1 P dxx 19 -0.570854 1 P dzz - 17 -0.425000 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.330911D+00 - MO Center= 3.4D-17, -1.2D-17, 1.9D-18, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.885049 1 P s 14 2.590001 1 P dxx - 17 2.590001 1 P dyy 19 2.590001 1 P dzz - 2 0.628599 1 P s 1 0.202982 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 9 8 7 10 - overlap 1.000 1.000 0.823 0.893 0.927 1.000 0.938 0.775 0.722 0.987 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 14 15 16 17 18 19 - overlap 0.958 0.958 1.000 0.745 0.830 0.748 0.919 0.951 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7503 (Exact = 3.7500) - - - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 1.4s wall: 1.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 MPW91 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem.A 109, 5656 (2005) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 5.0 - Time prior to 1st pass: 5.0 - - #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12727916 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.6435000164 -3.41D+02 2.43D-02 4.34D-02 5.3 - 9.96D-03 3.13D-02 - d= 0,ls=0.0,diis 2 -340.6554917491 -1.20D-02 1.18D-02 5.79D-03 5.5 - 7.53D-03 2.97D-03 - d= 0,ls=0.0,diis 3 -340.6592467581 -3.76D-03 3.32D-03 1.09D-03 5.7 - 1.97D-03 6.40D-04 - d= 0,ls=0.0,diis 4 -340.6598939035 -6.47D-04 6.99D-05 2.88D-07 5.9 - 2.28D-05 3.06D-08 - d= 0,ls=0.0,diis 5 -340.6598941149 -2.11D-07 2.12D-06 1.04D-09 6.1 - 8.00D-06 3.08D-09 - - - Total DFT energy = -340.659894114946 - One electron energy = -471.185847372427 - Coulomb energy = 153.073484972102 - Exchange-Corr. energy = -22.547531714621 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999988378 - - Total iterative time = 1.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.640280D+01 - MO Center= -4.0D-19, 4.0D-18, 1.2D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996778 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.311174D+00 - MO Center= -1.0D-16, -7.1D-17, -1.8D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.041100 1 P s 1 0.297343 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.539544D+00 - MO Center= -4.3D-19, -1.4D-17, 6.2D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.728011 1 P pz 5 0.541364 1 P px - 6 0.408001 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.539544D+00 - MO Center= 6.4D-17, 1.4D-17, -9.3D-18, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.832619 1 P px 7 -0.438149 1 P pz - 6 -0.322972 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.539544D+00 - MO Center= 7.1D-18, 8.5D-17, -4.1D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.847800 1 P py 7 -0.517267 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.168705D-01 - MO Center= -1.8D-16, -4.1D-16, -2.2D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.621009 1 P s 4 -0.439658 1 P s - 2 0.361480 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.088177D-01 - MO Center= -7.9D-17, 1.0D-17, -2.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.661133 1 P py 10 -0.370735 1 P pz - 12 -0.315674 1 P py 6 -0.234879 1 P py - 13 0.177017 1 P pz - - Vector 8 Occ=1.000000D+00 E=-2.088177D-01 - MO Center= -7.0D-17, 1.4D-16, 3.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.670295 1 P pz 9 0.367569 1 P py - 13 -0.320049 1 P pz 7 -0.238134 1 P pz - 12 -0.175505 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.088177D-01 - MO Center= 2.6D-16, 1.4D-16, 6.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.756368 1 P px 11 -0.361147 1 P px - 5 -0.268713 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.066846D-01 - MO Center= 4.4D-16, 4.8D-15, 2.3D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.229693 1 P py 9 1.109813 1 P py - 6 -0.273655 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.066846D-01 - MO Center= -6.0D-16, -3.4D-16, 2.2D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.234240 1 P pz 10 1.113916 1 P pz - 7 -0.274667 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.066846D-01 - MO Center= -6.6D-15, 6.7D-16, -4.8D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.227473 1 P px 8 1.107809 1 P px - 5 -0.273161 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.468649D-01 - MO Center= 6.2D-15, -5.4D-15, -2.2D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.839788 1 P s 3 1.514957 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.881855D-01 - MO Center= 4.2D-17, 2.8D-16, 4.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.701894 1 P dyz 15 0.235213 1 P dxy - 16 0.216140 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 5.881855D-01 - MO Center= 3.5D-16, -3.5D-17, 2.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.670882 1 P dxz 15 0.306291 1 P dxy - 18 -0.249907 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 5.881855D-01 - MO Center= 1.9D-16, 5.2D-16, -2.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.640926 1 P dxy 16 -0.342577 1 P dxz - 14 -0.205660 1 P dxx 19 0.191981 1 P dzz - 18 -0.176983 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 5.881855D-01 - MO Center= 8.5D-17, 1.6D-16, 3.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.990802 1 P dyy 14 -0.521005 1 P dxx - 19 -0.469797 1 P dzz 16 -0.206158 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 5.881855D-01 - MO Center= 3.3D-17, 1.0D-17, 5.6D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.860775 1 P dzz 14 0.823272 1 P dxx - 15 0.391014 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.150711D+00 - MO Center= -4.6D-17, -1.4D-17, -5.2D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.884395 1 P s 14 2.590373 1 P dxx - 17 2.590373 1 P dyy 19 2.590373 1 P dzz - 2 0.632787 1 P s 1 0.204086 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.639133D+01 - MO Center= 6.9D-19, -2.2D-18, -9.3D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996803 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.298253D+00 - MO Center= 1.8D-17, -2.1D-17, 1.2D-16, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.041632 1 P s 1 0.297471 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.522363D+00 - MO Center= -5.2D-18, -6.9D-17, -1.6D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.955007 1 P pz 6 0.279265 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.522363D+00 - MO Center= -8.1D-17, 8.8D-19, 2.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.858850 1 P px 6 0.490747 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.522363D+00 - MO Center= 9.8D-18, -5.0D-17, 3.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.819981 1 P py 5 -0.502400 1 P px - 7 -0.257714 1 P pz - - Vector 6 Occ=1.000000D+00 E=-3.911349D-01 - MO Center= -3.3D-17, 3.2D-16, 1.4D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.667848 1 P s 4 -0.461791 1 P s - 2 0.366180 1 P s - - Vector 7 Occ=0.000000D+00 E=-9.280734D-02 - MO Center= -5.5D-19, 9.5D-17, -3.7D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.674371 1 P pz 13 -0.455476 1 P pz - 7 -0.247019 1 P pz - - Vector 8 Occ=0.000000D+00 E=-9.280734D-02 - MO Center= -7.2D-18, -3.7D-16, -6.7D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.674769 1 P py 12 -0.455745 1 P py - 6 -0.247165 1 P py - - Vector 9 Occ=0.000000D+00 E=-9.280734D-02 - MO Center= -6.9D-18, -3.2D-16, 1.0D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.677238 1 P px 11 -0.457412 1 P px - 5 -0.248069 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.710497D-01 - MO Center= 8.0D-17, -1.0D-15, 6.1D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.937939 1 P py 9 0.911124 1 P py - 13 -0.758406 1 P pz 10 -0.736724 1 P pz - 6 -0.228520 1 P py 7 0.184779 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.710497D-01 - MO Center= -4.8D-16, 1.4D-15, 1.7D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.913096 1 P pz 10 0.886992 1 P pz - 12 0.750862 1 P py 9 0.729396 1 P py - 11 -0.244314 1 P px 8 -0.237329 1 P px - 7 -0.222468 1 P pz 6 -0.182941 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.710497D-01 - MO Center= -3.0D-15, -4.7D-16, -8.8D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.181194 1 P px 8 1.147425 1 P px - 5 -0.287787 1 P px 13 0.219780 1 P pz - 10 0.213496 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.290361D-01 - MO Center= 3.3D-15, -1.3D-16, -1.7D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.834315 1 P s 3 1.553512 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.254630D-01 - MO Center= -1.7D-16, -1.8D-17, 7.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.936921 1 P dxx 19 -0.770053 1 P dzz - 17 -0.166868 1 P dyy - - Vector 15 Occ=0.000000D+00 E= 7.254630D-01 - MO Center= -7.6D-17, -2.5D-17, 4.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.695917 1 P dxz 18 0.342168 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 7.254630D-01 - MO Center= -8.0D-17, 2.3D-16, -1.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.693911 1 P dyz 16 -0.338881 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 7.254630D-01 - MO Center= 2.6D-16, 1.8D-16, 9.3D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.726680 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 7.254630D-01 - MO Center= 7.3D-17, 2.4D-16, -5.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.984685 1 P dyy 19 -0.636685 1 P dzz - 14 -0.348000 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.227771D+00 - MO Center= -1.4D-17, 3.9D-17, 2.6D-18, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.869186 1 P s 14 2.591027 1 P dxx - 17 2.591027 1 P dyy 19 2.591027 1 P dzz - 2 0.628561 1 P s 1 0.202681 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 8 7 9 10 - overlap 1.000 1.000 0.798 0.612 0.808 1.000 0.799 0.813 0.976 0.746 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 16 15 17 18 14 19 - overlap 0.744 0.969 1.000 0.927 0.916 0.946 0.968 0.951 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7503 (Exact = 3.7500) - - - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 1.3s wall: 1.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 6.3 - Time prior to 1st pass: 6.3 - - #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12727916 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.6420363944 -3.41D+02 2.52D-02 3.38D-02 6.5 - 5.07D-03 1.38D-02 - d= 0,ls=0.0,diis 2 -340.6553652825 -1.33D-02 9.46D-03 4.57D-03 6.7 - 6.80D-03 3.20D-03 - d= 0,ls=0.0,diis 3 -340.6587234734 -3.36D-03 2.22D-03 4.60D-04 6.9 - 9.32D-04 2.44D-04 - d= 0,ls=0.0,diis 4 -340.6589803409 -2.57D-04 9.05D-05 3.68D-07 7.1 - 1.34D-04 6.23D-07 - d= 0,ls=0.0,diis 5 -340.6589809793 -6.38D-07 6.75D-06 6.88D-09 7.3 - 1.94D-05 1.82D-08 - d= 0,ls=0.0,diis 6 -340.6589809916 -1.22D-08 1.46D-07 2.47D-12 7.5 - 1.64D-07 2.20D-12 - - - Total DFT energy = -340.658980991553 - One electron energy = -471.346814783310 - Coulomb energy = 153.256639336845 - Exchange-Corr. energy = -22.568805545088 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989344 - - Total iterative time = 1.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.633492D+01 - MO Center= -2.2D-18, 3.9D-18, -6.5D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996744 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.342116D+00 - MO Center= -5.3D-17, -8.0D-17, 1.1D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044380 1 P s 1 0.298535 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.556119D+00 - MO Center= 3.3D-17, -1.1D-16, -3.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.686059 1 P px 7 -0.664049 1 P pz - 6 -0.282635 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.556119D+00 - MO Center= -5.6D-17, -2.2D-17, -8.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.729934 1 P pz 5 0.535891 1 P px - 6 -0.414171 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.556119D+00 - MO Center= 1.5D-17, 2.3D-17, -7.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.860291 1 P py 5 0.483388 1 P px - - Vector 6 Occ=1.000000D+00 E=-5.229571D-01 - MO Center= 3.6D-16, -4.8D-17, -1.1D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.588150 1 P s 4 -0.440904 1 P s - 2 0.355158 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.133767D-01 - MO Center= 8.8D-17, -1.0D-16, -9.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.747328 1 P pz 13 -0.336397 1 P pz - 7 -0.262263 1 P pz 8 -0.200743 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.133767D-01 - MO Center= -1.4D-16, 6.0D-17, 1.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.753125 1 P px 11 -0.339006 1 P px - 5 -0.264297 1 P px 10 0.200271 1 P pz - - Vector 9 Occ=1.000000D+00 E=-2.133767D-01 - MO Center= -1.3D-17, -6.5D-17, -8.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.773651 1 P py 12 -0.348246 1 P py - 6 -0.271500 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.165833D-01 - MO Center= -3.8D-15, -3.3D-16, -1.7D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.239510 1 P px 8 1.105559 1 P px - 5 -0.269887 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.165833D-01 - MO Center= -1.0D-16, 1.4D-16, 1.1D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.235673 1 P pz 10 1.102136 1 P pz - 7 -0.269051 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.165833D-01 - MO Center= -4.1D-16, 2.2D-15, 6.5D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.237016 1 P py 9 1.103334 1 P py - 6 -0.269344 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.575341D-01 - MO Center= 3.8D-15, -2.1D-15, -6.2D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.839508 1 P s 3 1.499184 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.825900D-01 - MO Center= 1.6D-16, 1.7D-16, 3.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.317164 1 P dxy 18 1.019475 1 P dyz - 16 -0.455386 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 5.825900D-01 - MO Center= 2.3D-16, 1.3D-16, -2.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.328557 1 P dyz 15 -1.093553 1 P dxy - 16 -0.164145 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 5.825900D-01 - MO Center= 3.6D-19, -1.1D-17, -1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.659515 1 P dxz 18 0.410006 1 P dyz - 15 0.256381 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 5.825900D-01 - MO Center= -5.3D-17, 1.4D-17, -3.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.920736 1 P dxx 19 -0.790022 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 5.825900D-01 - MO Center= -8.0D-17, 1.2D-16, -1.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.988252 1 P dyy 19 -0.605303 1 P dzz - 14 -0.382949 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.177061D+00 - MO Center= -1.1D-17, 1.8D-17, 5.1D-18, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.891641 1 P s 14 2.589816 1 P dxx - 17 2.589816 1 P dyy 19 2.589816 1 P dzz - 2 0.631267 1 P s 1 0.203775 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.632347D+01 - MO Center= 2.2D-18, 1.2D-18, 2.3D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996780 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.332865D+00 - MO Center= 2.2D-17, -2.8D-17, -2.8D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044963 1 P s 1 0.298663 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.539822D+00 - MO Center= -9.8D-18, -3.3D-17, -2.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.816982 1 P pz 5 0.570614 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.539822D+00 - MO Center= 1.7D-17, -4.6D-17, 3.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.981071 1 P py 5 0.157797 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.539822D+00 - MO Center= -1.4D-17, 1.7D-17, 9.9D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.802007 1 P px 7 -0.565633 1 P pz - 6 -0.174813 1 P py - - Vector 6 Occ=1.000000D+00 E=-3.744640D-01 - MO Center= 5.3D-16, 5.2D-16, 1.3D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.596788 1 P s 4 -0.487081 1 P s - 2 0.356597 1 P s - - Vector 7 Occ=0.000000D+00 E=-8.243814D-02 - MO Center= 6.2D-17, 1.0D-16, -3.1D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.602664 1 P pz 13 -0.455148 1 P pz - 8 -0.233782 1 P px 7 -0.221928 1 P pz - 11 0.176558 1 P px - - Vector 8 Occ=0.000000D+00 E=-8.243814D-02 - MO Center= -6.3D-16, -5.0D-16, -2.4D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.484658 1 P px 9 0.370490 1 P py - 11 -0.366026 1 P px 12 -0.279803 1 P py - 10 0.220043 1 P pz 5 -0.178473 1 P px - 13 -0.166182 1 P pz - - Vector 9 Occ=0.000000D+00 E=-8.243814D-02 - MO Center= 7.9D-17, 1.3D-17, -2.4D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.529713 1 P py 12 -0.400053 1 P py - 8 -0.361977 1 P px 11 0.273374 1 P px - 6 -0.195064 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.787521D-01 - MO Center= 1.4D-15, 1.1D-17, -2.2D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.167154 1 P px 11 1.172060 1 P px - 5 -0.292338 1 P px 10 -0.214503 1 P pz - 13 -0.215405 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.787521D-01 - MO Center= 2.9D-16, 2.1D-16, 1.3D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.162242 1 P pz 13 1.167128 1 P pz - 7 -0.291108 1 P pz 8 0.222815 1 P px - 11 0.223751 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.787521D-01 - MO Center= 3.5D-17, 1.6D-15, -2.8D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.180218 1 P py 12 1.185179 1 P py - 6 -0.295610 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.442354D-01 - MO Center= -2.1D-15, -1.3D-15, -8.5D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.827839 1 P s 3 1.515962 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.411856D-01 - MO Center= 1.8D-16, -2.4D-16, 5.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.674150 1 P dxy 14 0.214161 1 P dxx - 18 0.214969 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 7.411856D-01 - MO Center= 1.9D-17, -3.9D-16, 1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.710947 1 P dyz 15 -0.218907 1 P dxy - 16 -0.154198 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 7.411856D-01 - MO Center= -1.6D-16, -2.2D-17, -2.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.685510 1 P dxz 14 0.193707 1 P dxx - 15 -0.171285 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 7.411856D-01 - MO Center= -1.4D-16, 6.4D-17, 1.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.943536 1 P dxx 17 -0.622244 1 P dyy - 16 -0.357535 1 P dxz 19 -0.321292 1 P dzz - 15 -0.316692 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 7.411856D-01 - MO Center= 1.5D-17, -2.1D-16, -2.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.932291 1 P dzz 17 -0.770947 1 P dyy - 14 -0.161344 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.258573D+00 - MO Center= 2.4D-17, -1.8D-17, 4.9D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.886469 1 P s 14 2.590014 1 P dxx - 17 2.590014 1 P dyy 19 2.590014 1 P dzz - 2 0.628784 1 P s 1 0.203131 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 8 9 10 - overlap 1.000 1.000 0.982 0.920 0.916 1.000 0.968 0.816 0.817 0.958 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 14 15 16 17 18 19 - overlap 0.962 0.989 1.000 0.793 0.845 0.922 0.790 0.840 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7507 (Exact = 3.7500) - - - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 1.3s wall: 1.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PW91 Exchange (JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, C. Fiolhais, Phys.Rev. B 46, 6671 (1992) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 7.6 - Time prior to 1st pass: 7.6 - - #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12727916 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.6135958781 -3.41D+02 2.43D-02 4.42D-02 7.9 - 1.02D-02 3.27D-02 - d= 0,ls=0.0,diis 2 -340.6255022433 -1.19D-02 1.21D-02 5.98D-03 8.1 - 7.70D-03 3.03D-03 - d= 0,ls=0.0,diis 3 -340.6293104070 -3.81D-03 3.48D-03 1.21D-03 8.3 - 2.09D-03 7.01D-04 - d= 0,ls=0.0,diis 4 -340.6300427851 -7.32D-04 7.53D-05 3.46D-07 8.5 - 9.95D-06 1.54D-08 - d= 0,ls=0.0,diis 5 -340.6300430201 -2.35D-07 3.30D-06 1.55D-09 8.8 - 7.16D-06 2.74D-09 - - - Total DFT energy = -340.630043020144 - One electron energy = -471.174996170474 - Coulomb energy = 153.061529817943 - Exchange-Corr. energy = -22.516576667612 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999988334 - - Total iterative time = 1.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.639800D+01 - MO Center= 1.2D-18, -1.3D-18, 1.2D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996768 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.310992D+00 - MO Center= 4.0D-17, 1.7D-17, 7.6D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.040991 1 P s 1 0.297328 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.540013D+00 - MO Center= -2.3D-17, -5.4D-17, -3.1D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.715222 1 P pz 5 0.691336 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.540013D+00 - MO Center= 4.4D-17, 9.7D-18, -3.2D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.695085 1 P px 7 -0.671758 1 P pz - 6 0.234702 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.540013D+00 - MO Center= 5.8D-18, -1.9D-17, -3.0D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.966645 1 P py 5 -0.168518 1 P px - 7 0.163362 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.170509D-01 - MO Center= 2.4D-18, -2.1D-16, 1.7D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.622595 1 P s 4 -0.438741 1 P s - 2 0.361688 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.089790D-01 - MO Center= -1.5D-16, 6.6D-17, -8.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.665023 1 P px 9 -0.373140 1 P py - 11 -0.318376 1 P px 5 -0.236360 1 P px - 12 0.178639 1 P py - - Vector 8 Occ=1.000000D+00 E=-2.089790D-01 - MO Center= -2.5D-17, -1.7D-16, -7.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.648634 1 P pz 9 0.378674 1 P py - 13 -0.310530 1 P pz 7 -0.230536 1 P pz - 12 -0.181288 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.089790D-01 - MO Center= 1.2D-16, -5.4D-18, 6.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.550712 1 P py 10 -0.400953 1 P pz - 8 0.349091 1 P px 12 -0.263650 1 P py - 6 -0.195732 1 P py 13 0.191954 1 P pz - 11 -0.167125 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.047074D-01 - MO Center= -2.0D-16, 5.0D-16, 1.5D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.160009 1 P pz 10 1.047484 1 P pz - 12 0.422842 1 P py 9 0.381825 1 P py - 7 -0.258374 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.047074D-01 - MO Center= 1.7D-16, 4.2D-15, -1.5D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.163829 1 P py 9 1.050934 1 P py - 13 -0.421126 1 P pz 10 -0.380276 1 P pz - 6 -0.259225 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.047074D-01 - MO Center= 8.5D-16, -7.9D-17, 1.1D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.234080 1 P px 8 1.114370 1 P px - 5 -0.274872 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.468274D-01 - MO Center= -8.4D-16, -4.5D-15, -6.5D-17, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.840004 1 P s 3 1.515943 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.878529D-01 - MO Center= -3.5D-20, 1.8D-17, 8.3D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.695647 1 P dyz 15 -0.328031 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 5.878529D-01 - MO Center= 3.9D-16, 3.0D-17, 1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.564715 1 P dxz 15 0.715663 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 5.878529D-01 - MO Center= 3.3D-17, 3.0D-16, -8.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.539335 1 P dxy 16 -0.712186 1 P dxz - 18 0.350080 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 5.878529D-01 - MO Center= 3.5D-17, 1.8D-16, -5.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.895915 1 P dzz 17 0.820442 1 P dyy - 16 0.164908 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 5.878529D-01 - MO Center= 2.1D-16, -4.8D-17, 1.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.996184 1 P dxx 17 -0.566508 1 P dyy - 19 -0.429676 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.149514D+00 - MO Center= 6.0D-17, -2.9D-17, -6.7D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.883977 1 P s 14 2.590406 1 P dxx - 17 2.590406 1 P dyy 19 2.590406 1 P dzz - 2 0.632845 1 P s 1 0.204103 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.638650D+01 - MO Center= 9.5D-19, -1.2D-18, -4.2D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996792 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.297891D+00 - MO Center= 1.0D-17, 5.1D-17, 1.3D-16, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.041495 1 P s 1 0.297447 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.522751D+00 - MO Center= 8.5D-17, -1.7D-17, -1.2D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.866955 1 P pz 5 -0.476086 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.522751D+00 - MO Center= -7.1D-17, -1.2D-17, 3.9D-19, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.831247 1 P px 7 0.488801 1 P pz - 6 -0.247389 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.522751D+00 - MO Center= -4.7D-17, -2.9D-17, 2.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.957636 1 P py 5 0.271053 1 P px - - Vector 6 Occ=1.000000D+00 E=-3.916410D-01 - MO Center= -6.5D-17, -8.1D-18, -2.0D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.670147 1 P s 4 -0.463558 1 P s - 2 0.366655 1 P s - - Vector 7 Occ=0.000000D+00 E=-9.405100D-02 - MO Center= 1.5D-16, 1.5D-16, 2.4D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.648885 1 P pz 13 -0.449669 1 P pz - 7 -0.238534 1 P pz 8 0.174583 1 P px - - Vector 8 Occ=0.000000D+00 E=-9.405100D-02 - MO Center= -1.5D-16, -5.4D-17, 4.3D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.637684 1 P px 11 -0.441907 1 P px - 5 -0.234416 1 P px 10 -0.168390 1 P pz - - Vector 9 Occ=0.000000D+00 E=-9.405100D-02 - MO Center= 1.8D-16, -9.2D-17, 2.5D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.659350 1 P py 12 -0.456921 1 P py - 6 -0.242381 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.678074D-01 - MO Center= -1.7D-16, -4.0D-16, -1.3D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.139761 1 P pz 10 1.113465 1 P pz - 12 0.383961 1 P py 9 0.375103 1 P py - 7 -0.279790 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.678074D-01 - MO Center= 1.2D-16, 6.8D-16, -1.6D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.129951 1 P py 9 1.103882 1 P py - 13 -0.389130 1 P pz 10 -0.380152 1 P pz - 6 -0.277382 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.678074D-01 - MO Center= -1.7D-15, 1.5D-16, 3.4D-17, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.193337 1 P px 8 1.165805 1 P px - 5 -0.292942 1 P px 12 -0.162554 1 P py - 9 -0.158803 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.229405D-01 - MO Center= 1.5D-15, -1.1D-16, 1.5D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.833876 1 P s 3 1.553187 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.253366D-01 - MO Center= 8.9D-17, -1.1D-16, -4.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.369013 1 P dxz 18 -1.020783 1 P dyz - 15 -0.288271 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 7.253366D-01 - MO Center= 1.4D-16, 1.8D-16, 7.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.300410 1 P dyz 16 1.059971 1 P dxz - 15 0.430256 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.253366D-01 - MO Center= 1.3D-16, 1.7D-16, -4.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.652731 1 P dxy 18 -0.516608 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 7.253366D-01 - MO Center= -3.5D-17, -2.8D-16, -6.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.999005 1 P dxx 17 -0.535723 1 P dyy - 19 -0.463282 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 7.253366D-01 - MO Center= 4.7D-18, 3.2D-16, -3.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.886187 1 P dzz 17 0.844193 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.225690D+00 - MO Center= -5.7D-17, 3.1D-18, -3.9D-17, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.869015 1 P s 14 2.591001 1 P dxx - 17 2.591001 1 P dyy 19 2.591001 1 P dzz - 2 0.628474 1 P s 1 0.202691 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 8 7 8 10 - overlap 1.000 1.000 0.933 0.895 0.893 1.000 0.706 0.854 0.700 0.988 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 15 15 16 18 17 19 - overlap 0.992 0.984 1.000 0.732 0.667 0.797 0.994 0.998 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7503 (Exact = 3.7500) - - - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 1.3s wall: 1.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PW6B95 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 8.9 - Time prior to 1st pass: 8.9 - - #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12727916 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.9685803012 -3.41D+02 2.50D-02 4.05D-02 9.2 - 1.10D-02 2.88D-02 - d= 0,ls=0.0,diis 2 -340.9805713611 -1.20D-02 1.22D-02 6.47D-03 9.4 - 7.79D-03 3.30D-03 - d= 0,ls=0.0,diis 3 -340.9848362929 -4.26D-03 3.19D-03 1.01D-03 9.6 - 1.92D-03 6.05D-04 - d= 0,ls=0.0,diis 4 -340.9854382943 -6.02D-04 6.94D-05 2.88D-07 9.8 - 1.29D-05 1.76D-08 - d= 0,ls=0.0,diis 5 -340.9854384953 -2.01D-07 2.68D-06 1.11D-09 10.0 - 6.53D-06 2.21D-09 - - - Total DFT energy = -340.985438495294 - One electron energy = -471.231647868915 - Coulomb energy = 153.123959829019 - Exchange-Corr. energy = -22.877750455398 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999988453 - - Total iterative time = 1.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.648609D+01 - MO Center= -1.7D-18, -3.6D-18, -3.6D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996876 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.321389D+00 - MO Center= -7.0D-17, -4.2D-17, -2.3D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.041407 1 P s 1 0.297228 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.549071D+00 - MO Center= -1.0D-18, 3.9D-17, -3.1D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.755686 1 P pz 6 -0.633528 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.549071D+00 - MO Center= 2.4D-17, -2.7D-17, -1.3D-18, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.844385 1 P px 7 -0.416691 1 P pz - 6 -0.321245 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.549071D+00 - MO Center= 4.3D-17, -3.0D-17, 1.2D-16, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.696606 1 P py 5 0.509346 1 P px - 7 0.495099 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.193169D-01 - MO Center= -1.7D-16, 9.1D-17, -5.4D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.626895 1 P s 4 -0.436760 1 P s - 2 0.361668 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.107794D-01 - MO Center= 2.9D-16, 7.9D-17, -3.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.765917 1 P px 11 -0.363990 1 P px - 5 -0.271715 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.107794D-01 - MO Center= -1.6D-16, -7.5D-17, -2.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.763488 1 P pz 13 -0.362836 1 P pz - 7 -0.270853 1 P pz - - Vector 9 Occ=1.000000D+00 E=-2.107794D-01 - MO Center= 3.6D-17, -5.6D-17, 2.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.762597 1 P py 12 -0.362413 1 P py - 6 -0.270537 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.032286D-01 - MO Center= 4.0D-18, -2.8D-16, 5.7D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.191396 1 P pz 10 1.074232 1 P pz - 11 0.319744 1 P px 8 0.288299 1 P px - 7 -0.264579 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.032286D-01 - MO Center= -1.9D-16, 1.4D-17, 1.5D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.192459 1 P px 8 1.075191 1 P px - 13 -0.307013 1 P pz 10 -0.276821 1 P pz - 5 -0.264815 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.032286D-01 - MO Center= -2.4D-16, 2.6D-15, 8.2D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.226048 1 P py 9 1.105476 1 P py - 6 -0.272274 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.446129D-01 - MO Center= 2.5D-16, -2.7D-15, -4.1D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.840471 1 P s 3 1.517477 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.860433D-01 - MO Center= 2.2D-16, 3.5D-17, 2.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.952814 1 P dzz 14 -0.707104 1 P dxx - 17 -0.245710 1 P dyy 15 -0.242274 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 5.860433D-01 - MO Center= -9.1D-17, 1.7D-16, 4.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.658817 1 P dyz 15 -0.414919 1 P dxy - 16 -0.205348 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 5.860433D-01 - MO Center= 2.4D-16, 2.3D-16, 6.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.640571 1 P dxy 18 0.437311 1 P dyz - 17 -0.170493 1 P dyy 19 0.164684 1 P dzz - - Vector 17 Occ=0.000000D+00 E= 5.860433D-01 - MO Center= 2.1D-16, 8.0D-17, 1.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.637039 1 P dxz 17 0.300464 1 P dyy - 14 -0.192009 1 P dxx 18 0.174723 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 5.860433D-01 - MO Center= 2.6D-16, 4.3D-17, 1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.899640 1 P dyy 14 -0.679623 1 P dxx - 16 -0.518704 1 P dxz 15 0.256737 1 P dxy - 19 -0.220016 1 P dzz 18 -0.160436 1 P dyz - - Vector 19 Occ=0.000000D+00 E= 3.144021D+00 - MO Center= 9.4D-18, 5.6D-17, -5.4D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.883113 1 P s 14 2.590454 1 P dxx - 17 2.590454 1 P dyy 19 2.590454 1 P dzz - 2 0.632214 1 P s 1 0.203773 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.647466D+01 - MO Center= -6.8D-19, -3.2D-18, -1.2D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996899 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.308318D+00 - MO Center= 2.3D-17, -6.6D-17, 1.1D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.041880 1 P s 1 0.297337 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.531932D+00 - MO Center= -4.5D-17, 2.7D-17, 1.7D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.943552 1 P px 7 0.287828 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.531932D+00 - MO Center= -4.2D-17, 8.0D-18, 1.7D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.843551 1 P pz 6 0.495001 1 P py - 5 -0.186470 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.531932D+00 - MO Center= -4.5D-18, -3.8D-18, 1.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.853293 1 P py 7 -0.443793 1 P pz - 5 0.257516 1 P px - - Vector 6 Occ=1.000000D+00 E=-3.947906D-01 - MO Center= 2.0D-16, -5.2D-18, -8.1D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.677399 1 P s 4 -0.459630 1 P s - 2 0.366888 1 P s - - Vector 7 Occ=0.000000D+00 E=-9.612950D-02 - MO Center= -4.3D-16, 8.3D-17, -4.3D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.676880 1 P px 11 -0.460287 1 P px - 5 -0.247981 1 P px - - Vector 8 Occ=0.000000D+00 E=-9.612950D-02 - MO Center= 7.4D-17, 1.8D-18, 4.5D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.674848 1 P pz 13 -0.458905 1 P pz - 7 -0.247237 1 P pz - - Vector 9 Occ=0.000000D+00 E=-9.612950D-02 - MO Center= 5.7D-17, 1.2D-16, -5.5D-18, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.674470 1 P py 12 -0.458648 1 P py - 6 -0.247098 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.659328D-01 - MO Center= -1.4D-16, 7.7D-17, 1.0D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.205304 1 P pz 10 1.172601 1 P pz - 7 -0.294051 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.659328D-01 - MO Center= 5.4D-15, 6.5D-16, 2.7D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.198845 1 P px 8 1.166318 1 P px - 5 -0.292475 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.659328D-01 - MO Center= 1.8D-16, -5.0D-16, -2.3D-18, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.198595 1 P py 9 1.166075 1 P py - 6 -0.292414 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.225157D-01 - MO Center= -5.6D-15, -4.5D-17, -1.3D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.834849 1 P s 3 1.557437 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.228080D-01 - MO Center= -1.9D-16, 3.6D-17, 2.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.480729 1 P dyz 15 -0.837424 1 P dxy - 16 -0.274157 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 7.228080D-01 - MO Center= -1.4D-16, 9.9D-17, -5.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.312583 1 P dxy 16 -0.711430 1 P dxz - 18 0.551967 1 P dyz 19 0.387395 1 P dzz - 14 -0.257142 1 P dxx - - Vector 16 Occ=0.000000D+00 E= 7.228080D-01 - MO Center= -1.1D-16, 8.9D-17, 1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.548215 1 P dxz 18 0.548936 1 P dyz - 15 0.484997 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 7.228080D-01 - MO Center= -1.7D-16, -1.1D-16, -2.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.906884 1 P dzz 15 -0.583613 1 P dxy - 14 -0.476955 1 P dxx 17 -0.429928 1 P dyy - 18 -0.428163 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 7.228080D-01 - MO Center= -2.0D-16, -1.6D-16, 1.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.886746 1 P dyy 14 0.833153 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.219765D+00 - MO Center= 3.2D-17, -5.4D-17, 3.3D-17, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.867044 1 P s 14 2.591094 1 P dxx - 17 2.591094 1 P dyy 19 2.591094 1 P dzz - 2 0.627747 1 P s 1 0.202300 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 8 9 10 - overlap 1.000 1.000 0.850 0.727 0.674 1.000 0.993 0.981 0.977 0.955 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 17 14 15 16 18 19 - overlap 0.958 0.993 1.000 0.916 0.956 0.871 0.869 0.903 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7503 (Exact = 3.7500) - - - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 1.3s wall: 1.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PWB6K Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 10.2 - Time prior to 1st pass: 10.2 - - #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.73 12727916 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.9621664626 -3.41D+02 2.50D-02 4.10D-02 10.5 - 1.12D-02 2.98D-02 - d= 0,ls=0.0,diis 2 -340.9740682331 -1.19D-02 1.25D-02 6.69D-03 10.7 - 7.94D-03 3.37D-03 - d= 0,ls=0.0,diis 3 -340.9784173782 -4.35D-03 3.33D-03 1.11D-03 10.9 - 2.01D-03 6.52D-04 - d= 0,ls=0.0,diis 4 -340.9790858916 -6.69D-04 7.45D-05 3.40D-07 11.1 - 5.28D-06 1.76D-08 - d= 0,ls=0.0,diis 5 -340.9790861236 -2.32D-07 3.60D-06 1.58D-09 11.3 - 6.24D-06 2.22D-09 - - - Total DFT energy = -340.979086123550 - One electron energy = -471.224728122200 - Coulomb energy = 153.116347397275 - Exchange-Corr. energy = -22.870705398626 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999988417 - - Total iterative time = 1.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.648682D+01 - MO Center= -8.9D-19, -2.5D-18, -1.2D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996873 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.321842D+00 - MO Center= 4.9D-17, 1.5D-16, 4.9D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.041335 1 P s 1 0.297210 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.550010D+00 - MO Center= 1.7D-17, -1.1D-16, 3.0D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.824423 1 P py 5 -0.398725 1 P px - 7 -0.388759 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.550010D+00 - MO Center= 1.2D-17, -3.8D-18, -1.3D-16, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.902927 1 P pz 6 0.417383 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.550010D+00 - MO Center= -8.2D-17, -5.0D-17, 8.0D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.911321 1 P px 6 0.368655 1 P py - 7 -0.152893 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.196217D-01 - MO Center= 9.5D-17, 3.3D-16, 4.0D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.628531 1 P s 4 -0.435846 1 P s - 2 0.361848 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.110421D-01 - MO Center= 3.1D-16, -4.1D-16, -4.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.523904 1 P pz 9 0.489698 1 P py - 8 -0.271017 1 P px 13 -0.249533 1 P pz - 12 -0.233240 1 P py 7 -0.185914 1 P pz - 6 -0.173775 1 P py - - Vector 8 Occ=1.000000D+00 E=-2.110421D-01 - MO Center= 1.1D-16, -1.8D-16, 2.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.546737 1 P pz 8 0.391292 1 P px - 9 -0.368372 1 P py 13 -0.260408 1 P pz - 7 -0.194016 1 P pz 11 -0.186370 1 P px - 12 0.175454 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.110421D-01 - MO Center= -4.4D-16, -3.5D-16, 9.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.600974 1 P px 9 0.460682 1 P py - 11 -0.286240 1 P px 12 -0.219420 1 P py - 5 -0.213263 1 P px 6 -0.163479 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.013046D-01 - MO Center= -1.1D-16, -9.9D-17, -1.5D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.237486 1 P pz 10 1.116291 1 P pz - 7 -0.275003 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.013046D-01 - MO Center= 1.4D-15, 6.4D-17, -8.0D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.225287 1 P px 8 1.105287 1 P px - 5 -0.272292 1 P px 12 0.173699 1 P py - 9 0.156688 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.013046D-01 - MO Center= -1.7D-15, 1.2D-14, -1.4D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.226274 1 P py 9 1.106177 1 P py - 6 -0.272511 1 P py 11 -0.174329 1 P px - 8 -0.157256 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.444039D-01 - MO Center= 5.4D-16, -1.2D-14, 1.3D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.840685 1 P s 3 1.518452 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.856314D-01 - MO Center= -9.4D-17, 1.2D-16, -1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.250289 1 P dxz 15 -1.018867 1 P dxy - 18 -0.401316 1 P dyz 14 -0.274963 1 P dxx - 19 0.189488 1 P dzz - - Vector 15 Occ=0.000000D+00 E= 5.856314D-01 - MO Center= -4.3D-18, 2.7D-18, 3.6D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.674074 1 P dyz 16 0.316394 1 P dxz - 15 -0.184142 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 5.856314D-01 - MO Center= 1.6D-16, 1.9D-16, 1.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.378262 1 P dxy 16 1.030590 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 5.856314D-01 - MO Center= -1.9D-16, -1.8D-17, -1.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.906405 1 P dxx 17 -0.712575 1 P dyy - 16 0.473523 1 P dxz 19 -0.193830 1 P dzz - 15 -0.153324 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 5.856314D-01 - MO Center= 3.9D-17, 1.5D-16, -1.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.960054 1 P dzz 17 -0.683613 1 P dyy - 14 -0.276441 1 P dxx 16 -0.224349 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.142631D+00 - MO Center= -2.9D-17, 9.0D-17, 1.7D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.882689 1 P s 14 2.590485 1 P dxx - 17 2.590485 1 P dyy 19 2.590485 1 P dzz - 2 0.632229 1 P s 1 0.203770 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.647536D+01 - MO Center= 3.1D-18, -3.4D-19, 1.8D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996896 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.308618D+00 - MO Center= -5.8D-17, -1.1D-16, -3.7D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.041780 1 P s 1 0.297310 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.532809D+00 - MO Center= 1.0D-16, 2.2D-17, 5.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.854091 1 P px 7 0.378327 1 P pz - 6 0.344539 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.532809D+00 - MO Center= -9.3D-18, 1.3D-17, -3.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.905909 1 P pz 6 -0.305505 1 P py - 5 -0.278040 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.532809D+00 - MO Center= -3.7D-17, -1.7D-18, 8.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.882762 1 P py 5 -0.429572 1 P px - 7 0.165855 1 P pz - - Vector 6 Occ=1.000000D+00 E=-3.954590D-01 - MO Center= -1.9D-16, -1.9D-17, -4.1D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.680081 1 P s 4 -0.460876 1 P s - 2 0.367343 1 P s - - Vector 7 Occ=0.000000D+00 E=-9.726114D-02 - MO Center= 2.1D-16, -4.3D-17, 7.5D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.643460 1 P px 11 -0.445024 1 P px - 5 -0.236298 1 P px 9 -0.154663 1 P py - - Vector 8 Occ=0.000000D+00 E=-9.726114D-02 - MO Center= 5.0D-17, 2.9D-17, 1.0D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.531394 1 P pz 9 0.412471 1 P py - 13 -0.367518 1 P pz 12 -0.285269 1 P py - 7 -0.195144 1 P pz 6 -0.151472 1 P py - - Vector 9 Occ=0.000000D+00 E=-9.726114D-02 - MO Center= -4.1D-17, -2.6D-17, 5.1D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.508389 1 P py 10 -0.394439 1 P pz - 12 -0.351607 1 P py 13 0.272798 1 P pz - 8 0.196139 1 P px 6 -0.186696 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.639390D-01 - MO Center= -4.9D-15, 4.5D-16, -4.3D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.186349 1 P px 8 1.158473 1 P px - 5 -0.290870 1 P px 13 0.157316 1 P pz - 10 0.153620 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.639390D-01 - MO Center= 8.9D-16, 1.7D-15, -4.2D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.080624 1 P pz 10 1.055232 1 P pz - 12 -0.493131 1 P py 9 -0.481544 1 P py - 7 -0.264948 1 P pz 11 -0.200566 1 P px - 8 -0.195853 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.639390D-01 - MO Center= 6.1D-17, -1.3D-16, 7.4D-17, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.090410 1 P py 9 1.064788 1 P py - 13 0.508583 1 P pz 10 0.496633 1 P pz - 6 -0.267347 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.173464D-01 - MO Center= 3.6D-15, -2.0D-15, 4.8D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.834542 1 P s 3 1.557122 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.225323D-01 - MO Center= 1.6D-17, 2.4D-16, 9.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.533397 1 P dyz 15 0.783979 1 P dxy - 16 -0.166728 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 7.225323D-01 - MO Center= -4.1D-17, -3.4D-17, 1.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.488735 1 P dxy 18 -0.781930 1 P dyz - 14 0.217669 1 P dxx 19 -0.178486 1 P dzz - - Vector 16 Occ=0.000000D+00 E= 7.225323D-01 - MO Center= -2.9D-16, -4.6D-17, -3.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.719382 1 P dxz 15 0.168430 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 7.225323D-01 - MO Center= 9.5D-17, 2.5D-16, 1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.949650 1 P dxx 17 -0.685868 1 P dyy - 15 -0.324634 1 P dxy 19 -0.263782 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 7.225323D-01 - MO Center= -7.9D-17, 1.6D-16, -1.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.947301 1 P dzz 17 -0.724504 1 P dyy - 14 -0.222797 1 P dxx 15 0.187852 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.217466D+00 - MO Center= -5.3D-17, -9.2D-17, -8.1D-17, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.866821 1 P s 14 2.591070 1 P dxx - 17 2.591070 1 P dyy 19 2.591070 1 P dzz - 2 0.627622 1 P s 1 0.202288 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 8 7 9 11 - overlap 1.000 1.000 0.843 0.702 0.856 1.000 0.929 0.724 0.772 0.880 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 12 13 16 14 16 17 18 19 - overlap 0.949 0.882 1.000 0.644 0.783 0.665 0.962 0.973 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7503 (Exact = 3.7500) - - - Parallel integral file used 1 records with 0 large values - - - Task times cpu: 1.3s wall: 1.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.50 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 BNL Exchange (R Baer, D Neuhauser, E Livshits, Phys.Chem.Chem.Phys. 9, 2932 (2007) doi:10.1039/B617919C) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.50 - Short-Range HF : F - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 11.4 - Time prior to 1st pass: 11.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12860840 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -339.0770569707 -3.39D+02 1.73D-02 9.31D-02 11.7 - 8.31D-03 7.82D-02 - d= 0,ls=0.0,diis 2 -339.0988044685 -2.17D-02 2.70D-03 5.90D-04 11.9 - 2.41D-03 4.98D-04 - d= 0,ls=0.0,diis 3 -339.0993771212 -5.73D-04 8.69D-04 3.93D-05 12.2 - 8.15D-04 4.23D-05 - d= 0,ls=0.0,diis 4 -339.0994433491 -6.62D-05 1.97D-04 1.53D-06 12.4 - 3.49D-04 4.83D-06 - d= 0,ls=0.0,diis 5 -339.0994478055 -4.46D-06 4.19D-05 9.16D-08 12.7 - 5.02D-05 7.55D-08 - d= 0,ls=0.0,diis 6 -339.0994479168 -1.11D-07 2.29D-06 4.35D-10 13.0 - 2.78D-06 3.23D-10 - - - Total DFT energy = -339.099447916845 - One electron energy = -471.079990597571 - Coulomb energy = 152.951466097778 - Exchange-Corr. energy = -20.970923417052 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989295 - - Total iterative time = 1.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.624966D+01 - MO Center= -1.6D-18, -6.2D-19, 2.5D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996124 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.540755D+00 - MO Center= 2.2D-19, 4.4D-17, -8.5D-17, r^2= 9.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.036821 1 P s 1 0.297409 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.779956D+00 - MO Center= -3.3D-17, -6.1D-17, 5.0D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.857825 1 P py 7 -0.501891 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.779956D+00 - MO Center= 2.7D-17, 1.7D-17, 2.3D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.857837 1 P pz 6 0.501898 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.779956D+00 - MO Center= -4.4D-18, -5.3D-17, -5.5D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.993861 1 P px - - Vector 6 Occ=1.000000D+00 E=-7.558263D-01 - MO Center= -3.0D-16, 1.9D-16, 2.5D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.578273 1 P s 4 -0.485884 1 P s - 2 0.363691 1 P s - - Vector 7 Occ=1.000000D+00 E=-3.685991D-01 - MO Center= 2.0D-16, 7.8D-17, 5.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.776939 1 P px 11 -0.351154 1 P px - 5 -0.276514 1 P px - - Vector 8 Occ=1.000000D+00 E=-3.685991D-01 - MO Center= 6.7D-17, 1.7D-16, -1.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.771809 1 P pz 13 -0.348835 1 P pz - 7 -0.274688 1 P pz - - Vector 9 Occ=1.000000D+00 E=-3.685991D-01 - MO Center= -2.1D-16, -1.3D-16, 4.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.770931 1 P py 12 -0.348439 1 P py - 6 -0.274376 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.290943D-01 - MO Center= -3.0D-16, -1.4D-16, 1.1D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.241940 1 P px 8 1.108554 1 P px - 5 -0.273763 1 P px - - Vector 11 Occ=0.000000D+00 E= 3.290943D-01 - MO Center= 3.9D-17, 3.0D-16, 6.9D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.215097 1 P py 9 1.084594 1 P py - 6 -0.267845 1 P py 13 0.257525 1 P pz - 10 0.229867 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.290943D-01 - MO Center= -2.4D-16, -4.1D-16, 1.4D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.215246 1 P pz 10 1.084727 1 P pz - 7 -0.267878 1 P pz 12 -0.258053 1 P py - 9 -0.230338 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.891662D-01 - MO Center= 3.5D-16, 4.4D-17, -1.4D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.828164 1 P s 3 1.505786 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.836806D-01 - MO Center= -1.3D-16, 2.2D-16, 7.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.999963 1 P dxx 19 -0.507419 1 P dzz - 17 -0.492544 1 P dyy - - Vector 15 Occ=0.000000D+00 E= 7.836806D-01 - MO Center= -2.0D-18, 5.4D-17, -2.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.870287 1 P dyy 19 -0.861700 1 P dzz - - Vector 16 Occ=0.000000D+00 E= 7.836806D-01 - MO Center= 1.0D-16, 1.1D-16, 6.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.279366 1 P dxy 16 1.166204 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 7.836806D-01 - MO Center= 3.6D-16, 2.5D-16, -3.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -1.214168 1 P dxz 15 1.128908 1 P dxy - 18 -0.501361 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 7.836806D-01 - MO Center= -8.4D-17, 3.1D-16, -3.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.656939 1 P dyz 16 -0.407142 1 P dxz - 15 0.297975 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.394486D+00 - MO Center= -7.0D-18, -7.7D-18, 1.2D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.891139 1 P s 14 2.589850 1 P dxx - 17 2.589850 1 P dyy 19 2.589850 1 P dzz - 2 0.637667 1 P s 1 0.206535 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.623649D+01 - MO Center= -6.9D-16, -9.2D-19, -1.4D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996147 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.524358D+00 - MO Center= -9.3D-13, -2.5D-17, 1.1D-16, r^2= 9.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.038209 1 P s 1 0.297772 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.760006D+00 - MO Center= 6.6D-13, 5.4D-14, 1.5D-14, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.991574 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.760006D+00 - MO Center= -6.6D-14, -5.0D-14, 9.4D-15, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.975054 1 P py 7 -0.183301 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.760006D+00 - MO Center= -6.9D-14, -4.5D-15, -2.4D-14, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.977290 1 P pz 6 0.181363 1 P py - - Vector 6 Occ=1.000000D+00 E=-5.506953D-01 - MO Center= -2.3D-11, 1.2D-17, -4.5D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.655044 1 P s 4 -0.469445 1 P s - 2 0.367894 1 P s - - Vector 7 Occ=0.000000D+00 E= 3.494651D-02 - MO Center= -9.5D-11, 1.4D-16, -1.1D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.606032 1 P px 8 -0.527084 1 P px - 5 0.211902 1 P px - - Vector 8 Occ=0.000000D+00 E= 3.494652D-02 - MO Center= -1.4D-12, -1.5D-17, -4.1D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.437687 1 P pz 12 0.419172 1 P py - 10 -0.380669 1 P pz 9 -0.364566 1 P py - 7 0.153039 1 P pz - - Vector 9 Occ=0.000000D+00 E= 3.494652D-02 - MO Center= -1.4D-12, -1.8D-16, 8.1D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.437687 1 P py 13 -0.419172 1 P pz - 9 -0.380669 1 P py 10 0.364566 1 P pz - 6 0.153039 1 P py - - Vector 10 Occ=0.000000D+00 E= 4.036689D-01 - MO Center= -4.7D-09, 6.4D-15, 3.3D-16, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.248332 1 P px 11 1.140315 1 P px - 5 -0.324914 1 P px - - Vector 11 Occ=0.000000D+00 E= 4.036689D-01 - MO Center= -6.9D-12, -7.0D-16, 1.0D-15, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.104691 1 P pz 13 1.009104 1 P pz - 9 -0.581369 1 P py 12 -0.531064 1 P py - 7 -0.287528 1 P pz 6 0.151318 1 P py - - Vector 12 Occ=0.000000D+00 E= 4.036689D-01 - MO Center= -6.9D-12, -7.5D-15, -3.8D-15, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.104691 1 P py 12 1.009104 1 P py - 10 0.581369 1 P pz 13 0.531064 1 P pz - 6 -0.287528 1 P py 7 -0.151318 1 P pz - - Vector 13 Occ=0.000000D+00 E= 4.553466D-01 - MO Center= 4.9D-09, 1.9D-15, 2.4D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.832469 1 P s 3 1.495351 1 P s - - Vector 14 Occ=0.000000D+00 E= 9.308713D-01 - MO Center= 2.4D-13, 9.2D-16, 2.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.930130 1 P dyy 19 -0.783096 1 P dzz - - Vector 15 Occ=0.000000D+00 E= 9.308713D-01 - MO Center= 1.1D-11, -4.1D-16, -1.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.989131 1 P dxx 19 -0.621901 1 P dzz - 17 -0.367231 1 P dyy - - Vector 16 Occ=0.000000D+00 E= 9.308713D-01 - MO Center= 7.7D-12, -1.9D-12, 1.4D-12, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.338639 1 P dxz 15 -0.977404 1 P dxy - 18 -0.502720 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 9.308713D-01 - MO Center= 7.1D-13, 1.9D-12, -1.3D-12, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.657406 1 P dyz 16 0.416259 1 P dxz - 15 -0.282371 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 9.308713D-01 - MO Center= 8.4D-12, -4.7D-14, -6.5D-14, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.401766 1 P dxy 16 1.017238 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.466347D+00 - MO Center= -7.0D-13, 1.5D-17, 2.9D-18, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.885761 1 P s 14 2.589750 1 P dxx - 17 2.589750 1 P dyy 19 2.589750 1 P dzz - 2 0.633446 1 P s 1 0.205538 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 9 8 10 - overlap 1.000 1.000 0.940 0.940 0.997 1.000 0.976 0.760 0.760 0.977 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 11 13 15 14 18 16 17 19 - overlap 0.940 0.941 1.000 0.990 0.990 0.993 0.826 0.831 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7502 (Exact = 3.7500) - - - Task times cpu: 1.6s wall: 1.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.19 - Beta : 0.46 - Gamma : 0.33 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-B88 Exchange (T Yanai, DP Tew, NC Handy, Chem.Phys.Lett. 393, 51 (2004) doi:10.1016/j.cplett.2004.06.011) - - Range-Separation Parameters - --------------------------- - Alpha : 0.19 - Beta : 0.46 - Gamma : 0.33 - Short-Range HF : F - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 13.0 - Time prior to 1st pass: 13.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12860840 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.5386503448 -3.41D+02 1.79D-02 3.55D-02 13.3 - 7.83D-03 2.22D-02 - d= 0,ls=0.0,diis 2 -340.5542954220 -1.56D-02 3.33D-03 8.47D-04 13.5 - 4.08D-03 1.14D-03 - d= 0,ls=0.0,diis 3 -340.5549831611 -6.88D-04 8.73D-04 6.98D-05 13.7 - 2.75D-04 3.91D-05 - d= 0,ls=0.0,diis 4 -340.5550255199 -4.24D-05 1.81D-04 1.03D-06 14.0 - 3.48D-04 4.43D-06 - d= 0,ls=0.0,diis 5 -340.5550296359 -4.12D-06 1.77D-05 1.45D-08 14.2 - 3.05D-05 2.54D-08 - d= 0,ls=0.0,diis 6 -340.5550296641 -2.82D-08 1.30D-06 9.15D-11 14.5 - 4.05D-07 8.75D-12 - - - Total DFT energy = -340.555029664107 - One electron energy = -471.219149809703 - Coulomb energy = 153.113305479296 - Exchange-Corr. energy = -22.449185333700 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999988785 - - Total iterative time = 1.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.715240D+01 - MO Center= -3.1D-18, -1.5D-18, -4.1D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996790 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.621776D+00 - MO Center= -1.1D-16, 6.6D-18, 8.2D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.042564 1 P s 1 0.297922 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.787579D+00 - MO Center= 1.8D-17, 5.4D-17, -6.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.994238 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.787579D+00 - MO Center= 1.1D-16, -4.8D-18, 6.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.994154 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.787579D+00 - MO Center= 5.3D-18, -3.5D-17, 4.7D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.995254 1 P py - - Vector 6 Occ=1.000000D+00 E=-6.608412D-01 - MO Center= -2.3D-17, 8.2D-17, 8.8D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.598148 1 P s 4 -0.462735 1 P s - 2 0.358706 1 P s - - Vector 7 Occ=1.000000D+00 E=-3.051809D-01 - MO Center= 4.6D-18, 3.8D-17, -1.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.681417 1 P px 10 0.356196 1 P pz - 11 -0.317719 1 P px 5 -0.240540 1 P px - 13 -0.166081 1 P pz - - Vector 8 Occ=1.000000D+00 E=-3.051809D-01 - MO Center= 9.1D-17, 9.9D-18, 2.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.663226 1 P pz 8 -0.361372 1 P px - 13 -0.309237 1 P pz 7 -0.234118 1 P pz - 11 0.168494 1 P px 9 0.157433 1 P py - - Vector 9 Occ=1.000000D+00 E=-3.051809D-01 - MO Center= -1.9D-17, 3.2D-16, -7.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.752608 1 P py 12 -0.350913 1 P py - 6 -0.265670 1 P py 10 -0.168816 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.837654D-01 - MO Center= 6.9D-16, -1.2D-16, 2.3D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.236523 1 P px 8 1.110663 1 P px - 5 -0.272470 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.837654D-01 - MO Center= -2.2D-17, -7.0D-16, 4.2D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.225580 1 P pz 10 1.100834 1 P pz - 7 -0.270059 1 P pz 12 -0.188969 1 P py - 9 -0.169735 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.837654D-01 - MO Center= 2.6D-16, -4.4D-15, -7.0D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.222015 1 P py 9 1.097631 1 P py - 6 -0.269273 1 P py 13 0.190019 1 P pz - 10 0.170678 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.315002D-01 - MO Center= -1.2D-15, 5.3D-15, -3.3D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.834154 1 P s 3 1.504535 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.083504D-01 - MO Center= 2.2D-16, 2.6D-17, 1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.190415 1 P dxy 16 1.054655 1 P dxz - 18 -0.657851 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 7.083504D-01 - MO Center= 8.8D-17, 3.4D-16, 1.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.572996 1 P dyz 15 0.696516 1 P dxy - 16 0.177487 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 7.083504D-01 - MO Center= 2.4D-16, 8.2D-17, -2.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.348284 1 P dxz 15 -0.975590 1 P dxy - 18 0.300160 1 P dyz 19 -0.198408 1 P dzz - 17 0.173639 1 P dyy - - Vector 17 Occ=0.000000D+00 E= 7.083504D-01 - MO Center= -1.5D-17, -6.3D-19, -1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.859226 1 P dxx 19 -0.857677 1 P dzz - 16 -0.162201 1 P dxz 15 0.157588 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 7.083504D-01 - MO Center= 6.5D-17, 1.4D-16, 1.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.976976 1 P dyy 14 -0.508720 1 P dxx - 19 -0.468256 1 P dzz 15 0.348093 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.312786D+00 - MO Center= 1.5D-17, -4.4D-17, -1.4D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.889379 1 P s 14 2.589935 1 P dxx - 17 2.589935 1 P dyy 19 2.589935 1 P dzz - 2 0.631863 1 P s 1 0.203896 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.713895D+01 - MO Center= 3.0D-19, -5.5D-19, -3.0D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996826 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.606480D+00 - MO Center= 9.8D-18, -3.2D-17, 8.4D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.043314 1 P s 1 0.298071 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.765229D+00 - MO Center= 2.8D-17, 3.3D-17, -7.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.935027 1 P pz 5 0.303946 1 P px - 6 -0.158608 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.765229D+00 - MO Center= 8.1D-17, -8.5D-18, 1.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.843714 1 P py 5 0.528340 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.765229D+00 - MO Center= 2.3D-17, 5.6D-18, -5.9D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.787584 1 P px 6 -0.504784 1 P py - 7 -0.341643 1 P pz - - Vector 6 Occ=1.000000D+00 E=-4.871707D-01 - MO Center= 8.9D-17, 6.5D-17, -1.7D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.654610 1 P s 4 -0.467994 1 P s - 2 0.362764 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.125103D-02 - MO Center= 2.6D-18, -1.2D-16, -1.2D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.592524 1 P py 12 -0.542407 1 P py - 6 -0.226157 1 P py - - Vector 8 Occ=0.000000D+00 E=-1.125103D-02 - MO Center= -1.0D-17, 5.5D-17, 1.7D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.590102 1 P pz 13 -0.540190 1 P pz - 7 -0.225232 1 P pz - - Vector 9 Occ=0.000000D+00 E=-1.125103D-02 - MO Center= 4.3D-17, -3.6D-17, 5.9D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.588904 1 P px 11 -0.539093 1 P px - 5 -0.224775 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.563071D-01 - MO Center= -2.1D-15, -5.5D-17, 3.0D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.211951 1 P px 11 1.165493 1 P px - 5 -0.308904 1 P px - - Vector 11 Occ=0.000000D+00 E= 3.563071D-01 - MO Center= 1.2D-17, 3.9D-15, 4.8D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.209578 1 P py 12 1.163211 1 P py - 6 -0.308299 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.563071D-01 - MO Center= -1.5D-16, 3.0D-16, -3.5D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.203475 1 P pz 13 1.157342 1 P pz - 7 -0.306743 1 P pz - - Vector 13 Occ=0.000000D+00 E= 4.088442D-01 - MO Center= 2.3D-15, -4.0D-15, 2.9D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.832826 1 P s 3 1.516667 1 P s - - Vector 14 Occ=0.000000D+00 E= 8.508410D-01 - MO Center= 1.2D-17, 3.6D-17, -1.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.575746 1 P dyz 16 0.577507 1 P dxz - 19 0.215859 1 P dzz 14 -0.208419 1 P dxx - - Vector 15 Occ=0.000000D+00 E= 8.508410D-01 - MO Center= -1.5D-18, -1.1D-17, 1.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.952085 1 P dzz 14 -0.550542 1 P dxx - 18 -0.407419 1 P dyz 17 -0.401543 1 P dyy - 15 -0.303158 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 8.508410D-01 - MO Center= -5.4D-16, 2.4D-16, -1.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.408103 1 P dxz 15 -0.876299 1 P dxy - 18 -0.412318 1 P dyz 19 -0.160609 1 P dzz - - Vector 17 Occ=0.000000D+00 E= 8.508410D-01 - MO Center= -2.8D-16, 2.7D-16, -5.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.457467 1 P dxy 16 0.825955 1 P dxz - 18 -0.380345 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 8.508410D-01 - MO Center= 1.9D-16, 2.2D-16, -2.6D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.906286 1 P dyy 14 -0.801674 1 P dxx - 18 -0.190699 1 P dyz - - Vector 19 Occ=0.000000D+00 E= 3.383318D+00 - MO Center= 1.4D-17, 3.3D-17, -2.7D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.880245 1 P s 14 2.590204 1 P dxx - 17 2.590204 1 P dyy 19 2.590204 1 P dzz - 2 0.628175 1 P s 1 0.202855 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 9 8 7 10 - overlap 1.000 1.000 0.924 0.767 0.840 1.000 0.921 0.897 0.964 0.982 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 11 13 17 14 16 15 18 19 - overlap 0.984 0.985 1.000 0.966 0.877 0.906 0.872 0.909 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7501 (Exact = 3.7500) - - - Task times cpu: 1.5s wall: 1.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.50 - Beta : 0.50 - Gamma : 0.30 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-LSD Exchange (T Yanai, DP Tew, NC Handy, Chem.Phys.Lett. 393, 51 (2004) doi:10.1016/j.cplett.2004.06.011) - - Range-Separation Parameters - --------------------------- - Alpha : 0.50 - Beta : 0.50 - Gamma : 0.30 - Short-Range HF : F - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 14.5 - Time prior to 1st pass: 14.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12860840 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -339.7998876897 -3.40D+02 1.51D-02 3.40D-02 14.8 - 5.47D-03 1.92D-02 - d= 0,ls=0.0,diis 2 -339.8146579465 -1.48D-02 2.54D-03 5.82D-04 15.0 - 2.90D-03 7.36D-04 - d= 0,ls=0.0,diis 3 -339.8152175479 -5.60D-04 7.49D-04 3.58D-05 15.2 - 7.32D-04 4.22D-05 - d= 0,ls=0.0,diis 4 -339.8152785334 -6.10D-05 2.66D-04 2.13D-06 15.4 - 4.58D-04 7.10D-06 - d= 0,ls=0.0,diis 5 -339.8152860162 -7.48D-06 4.01D-05 8.46D-08 15.6 - 4.14D-05 4.87D-08 - d= 0,ls=0.0,diis 6 -339.8152861009 -8.47D-08 1.76D-06 2.59D-10 15.8 - 1.76D-06 1.69D-10 - - - Total DFT energy = -339.815286100924 - One electron energy = -471.192290506851 - Coulomb energy = 153.087420315890 - Exchange-Corr. energy = -21.710415909963 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999988822 - - Total iterative time = 1.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.805597D+01 - MO Center= -4.2D-12, 4.8D-18, 1.1D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996530 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.971297D+00 - MO Center= -1.8D-09, 2.4D-16, 2.4D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.043891 1 P s 1 0.299096 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.048374D+00 - MO Center= -1.2D-10, -1.1D-13, 1.5D-11, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.995976 1 P pz - - Vector 4 Occ=1.000000D+00 E=-5.048374D+00 - MO Center= -1.1D-10, 8.6D-11, 6.0D-13, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.995736 1 P py - - Vector 5 Occ=1.000000D+00 E=-5.048374D+00 - MO Center= 3.7D-09, -8.6D-11, -1.6D-11, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.995752 1 P px - - Vector 6 Occ=1.000000D+00 E=-7.580837D-01 - MO Center= -5.4D-08, 1.0D-14, 8.1D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.579988 1 P s 4 -0.472646 1 P s - 2 0.355357 1 P s - - Vector 7 Occ=1.000000D+00 E=-3.634771D-01 - MO Center= 3.0D-08, -3.6D-10, 7.6D-10, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.771594 1 P px 11 -0.359222 1 P px - 5 -0.270972 1 P px - - Vector 8 Occ=1.000000D+00 E=-3.634771D-01 - MO Center= -1.2D-09, -7.2D-11, -7.2D-10, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.767790 1 P pz 13 -0.357451 1 P pz - 7 -0.269636 1 P pz - - Vector 9 Occ=1.000000D+00 E=-3.634771D-01 - MO Center= -1.2D-09, 4.4D-10, -4.4D-11, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.767944 1 P py 12 -0.357523 1 P py - 6 -0.269690 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.297090D-01 - MO Center= 4.3D-07, 6.9D-09, 4.4D-09, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.240126 1 P px 8 1.113581 1 P px - 5 -0.272084 1 P px - - Vector 11 Occ=0.000000D+00 E= 3.297090D-01 - MO Center= 4.4D-09, 4.2D-10, -3.6D-09, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.231955 1 P pz 10 1.106244 1 P pz - 7 -0.270291 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.297090D-01 - MO Center= 4.5D-09, -7.3D-09, -8.5D-10, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.231838 1 P py 9 1.106139 1 P py - 6 -0.270265 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.833839D-01 - MO Center= -3.9D-07, 4.1D-14, 3.7D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.831643 1 P s 3 1.484656 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.901125D-01 - MO Center= -3.1D-09, -1.8D-10, -1.7D-10, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.619383 1 P dxz 15 0.599735 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 7.901125D-01 - MO Center= -3.1D-09, 4.2D-11, -3.8D-11, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.622790 1 P dxy 16 -0.604160 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 7.901125D-01 - MO Center= -3.3D-11, 1.8D-10, 1.2D-10, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.723972 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 7.901125D-01 - MO Center= -4.1D-09, 2.2D-11, 2.5D-11, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.995859 1 P dxx 17 -0.554113 1 P dyy - 19 -0.441746 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 7.901125D-01 - MO Center= -2.0D-11, -6.3D-11, 6.3D-11, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.896217 1 P dzz 17 0.831368 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.453893D+00 - MO Center= -1.9D-08, 4.3D-15, 3.4D-15, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.896172 1 P s 14 2.589333 1 P dxx - 17 2.589333 1 P dyy 19 2.589333 1 P dzz - 2 0.631737 1 P s 1 0.204250 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.803873D+01 - MO Center= -2.3D-12, -8.5D-19, -3.7D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996582 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.952336D+00 - MO Center= -3.0D-09, 4.3D-16, 4.8D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044750 1 P s 1 0.299229 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.017973D+00 - MO Center= 2.5D-09, 2.6D-11, -9.9D-12, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.996178 1 P px - - Vector 4 Occ=1.000000D+00 E=-5.017973D+00 - MO Center= -1.3D-10, 9.0D-13, 4.6D-12, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.977939 1 P pz 6 0.190042 1 P py - - Vector 5 Occ=1.000000D+00 E=-5.017973D+00 - MO Center= -1.3D-10, -2.7D-11, 5.3D-12, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.977890 1 P py 7 -0.190013 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.407350D-01 - MO Center= -7.4D-09, 8.1D-16, 5.4D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.626582 1 P s 4 -0.478790 1 P s - 2 0.357867 1 P s - - Vector 7 Occ=0.000000D+00 E= 3.294726D-02 - MO Center= -6.5D-08, 2.0D-15, -8.2D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.613827 1 P px 8 -0.518560 1 P px - 5 0.206691 1 P px - - Vector 8 Occ=0.000000D+00 E= 3.294726D-02 - MO Center= -2.6D-09, 9.1D-15, 2.1D-14, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.565140 1 P pz 10 -0.477429 1 P pz - 12 0.239584 1 P py 9 -0.202400 1 P py - 7 0.190297 1 P pz - - Vector 9 Occ=0.000000D+00 E= 3.294726D-02 - MO Center= -2.6D-09, 3.7D-15, -1.2D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.565140 1 P py 9 -0.477429 1 P py - 13 -0.239584 1 P pz 10 0.202400 1 P pz - 6 0.190297 1 P py - - Vector 10 Occ=0.000000D+00 E= 4.093085D-01 - MO Center= -3.5D-08, 4.2D-15, -6.4D-16, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.251966 1 P px 11 1.136143 1 P px - 5 -0.323055 1 P px - - Vector 11 Occ=0.000000D+00 E= 4.093085D-01 - MO Center= 3.2D-09, 1.6D-14, 3.5D-14, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.138288 1 P pz 13 1.032981 1 P pz - 9 0.521268 1 P py 12 0.473044 1 P py - 7 -0.293721 1 P pz - - Vector 12 Occ=0.000000D+00 E= 4.093085D-01 - MO Center= 3.2D-09, 1.7D-14, -9.1D-15, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.138288 1 P py 12 1.032981 1 P py - 10 -0.521268 1 P pz 13 -0.473044 1 P pz - 6 -0.293721 1 P py - - Vector 13 Occ=0.000000D+00 E= 4.545672D-01 - MO Center= 1.1D-07, -5.6D-14, -4.0D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.830044 1 P s 3 1.478240 1 P s - 14 -0.150330 1 P dxx 17 -0.150330 1 P dyy - 19 -0.150330 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 9.349106D-01 - MO Center= -4.9D-10, -8.9D-11, 5.8D-12, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.684801 1 P dxz 18 0.304271 1 P dyz - 15 -0.258903 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 9.349106D-01 - MO Center= -5.0D-10, -3.2D-11, -7.5D-11, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.696587 1 P dxy 18 0.266430 1 P dyz - 16 0.214319 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 9.349106D-01 - MO Center= -2.8D-11, 9.7D-11, 6.3D-11, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.684138 1 P dyz 16 -0.338101 1 P dxz - 15 -0.222057 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 9.349106D-01 - MO Center= -5.0D-11, 1.1D-11, 8.4D-12, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.968156 1 P dyy 19 -0.699256 1 P dzz - 14 -0.268900 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 9.349106D-01 - MO Center= -6.3D-10, 1.4D-11, -2.1D-12, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.962818 1 P dxx 19 -0.713351 1 P dzz - 17 -0.249467 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.516949D+00 - MO Center= -6.1D-09, 1.3D-15, 1.0D-15, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.893008 1 P s 14 2.589201 1 P dxx - 17 2.589201 1 P dyy 19 2.589201 1 P dzz - 2 0.628933 1 P s 1 0.203626 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 8 9 10 - overlap 1.000 1.000 0.980 0.980 0.999 1.000 0.977 0.933 0.933 0.977 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 14 15 16 18 17 19 - overlap 0.835 0.835 1.000 0.871 0.877 0.985 0.941 0.943 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7501 (Exact = 3.7500) - - - Task times cpu: 1.4s wall: 1.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 FT97 B Exchange (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 15.9 - Time prior to 1st pass: 15.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.6326015059 -3.41D+02 2.30D-02 3.29D-02 16.2 - 7.09D-03 1.96D-02 - d= 0,ls=0.0,diis 2 -340.6440068317 -1.14D-02 9.94D-03 4.40D-03 16.5 - 6.49D-03 2.49D-03 - d= 0,ls=0.0,diis 3 -340.6470767370 -3.07D-03 2.63D-03 6.67D-04 16.8 - 1.43D-03 3.91D-04 - d= 0,ls=0.0,diis 4 -340.6474589326 -3.82D-04 5.37D-05 1.46D-07 17.1 - 8.72D-05 3.04D-07 - d= 0,ls=0.0,diis 5 -340.6474592515 -3.19D-07 1.66D-06 1.28D-09 17.4 - 1.22D-05 6.31D-09 - d= 0,ls=0.0,diis 6 -340.6474592555 -4.05D-09 2.47D-08 1.93D-13 17.6 - 1.24D-07 7.90D-13 - - - Total DFT energy = -340.647459255539 - One electron energy = -471.151763773466 - Coulomb energy = 153.039514638042 - Exchange-Corr. energy = -22.535210120115 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999988409 - - Total iterative time = 1.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.642041D+01 - MO Center= 2.5D-18, -2.1D-18, 1.6D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996938 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.312058D+00 - MO Center= -1.1D-16, -1.1D-16, -5.2D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.042629 1 P s 1 0.297517 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.521700D+00 - MO Center= -3.6D-17, 1.1D-17, -3.9D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.790550 1 P py 5 -0.603536 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.521700D+00 - MO Center= 7.5D-17, 6.6D-17, 6.5D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.950364 1 P pz 5 0.220977 1 P px - 6 0.194026 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.521700D+00 - MO Center= 3.3D-17, 1.1D-16, 2.1D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.759330 1 P px 6 0.571886 1 P py - 7 -0.293314 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.144813D-01 - MO Center= -3.9D-17, -4.3D-16, -5.2D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.599443 1 P s 4 -0.444262 1 P s - 2 0.358191 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.058903D-01 - MO Center= 2.1D-16, 1.8D-16, 5.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.571912 1 P px 9 0.459021 1 P py - 11 -0.272695 1 P px 10 0.222618 1 P pz - 12 -0.218867 1 P py 5 -0.203084 1 P px - 6 -0.162997 1 P py - - Vector 8 Occ=1.000000D+00 E=-2.058903D-01 - MO Center= -3.7D-16, 3.8D-16, -5.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.534892 1 P py 8 0.509115 1 P px - 12 0.255043 1 P py 11 -0.242753 1 P px - 10 -0.205024 1 P pz 6 0.189938 1 P py - 5 -0.180785 1 P px - - Vector 9 Occ=1.000000D+00 E=-2.058903D-01 - MO Center= -3.4D-17, -1.8D-16, 9.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.704095 1 P pz 13 -0.335721 1 P pz - 9 -0.300886 1 P py 7 -0.250021 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.158002D-01 - MO Center= 5.5D-16, -8.7D-15, -3.7D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.153465 1 P py 9 1.040726 1 P py - 13 0.439183 1 P pz 10 0.396257 1 P pz - 6 -0.256467 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.158002D-01 - MO Center= 1.1D-15, 1.7D-15, -4.9D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.130044 1 P pz 10 1.019594 1 P pz - 12 -0.451035 1 P py 9 -0.406951 1 P py - 7 -0.251260 1 P pz 11 -0.231584 1 P px - 8 -0.208949 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.158002D-01 - MO Center= 5.6D-16, 3.7D-18, -1.6D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.212325 1 P px 8 1.093833 1 P px - 5 -0.269554 1 P px 13 0.253343 1 P pz - 10 0.228581 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.545780D-01 - MO Center= -2.2D-15, 6.4D-15, 7.9D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.838701 1 P s 3 1.503550 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.908720D-01 - MO Center= 1.1D-16, 7.4D-17, 3.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.712173 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 5.908720D-01 - MO Center= 3.2D-17, 4.2D-16, 3.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.696866 1 P dyz 17 -0.168072 1 P dyy - - Vector 16 Occ=0.000000D+00 E= 5.908720D-01 - MO Center= 2.1D-16, 3.9D-16, -2.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.699536 1 P dxy 17 0.181693 1 P dyy - - Vector 17 Occ=0.000000D+00 E= 5.908720D-01 - MO Center= -2.1D-17, 1.7D-16, 7.6D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.993405 1 P dxx 17 -0.503267 1 P dyy - 19 -0.490138 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 5.908720D-01 - MO Center= -1.2D-17, 5.9D-17, 1.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.854088 1 P dzz 17 0.817922 1 P dyy - 18 0.293698 1 P dyz 15 -0.266652 1 P dxy - 16 0.207601 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.169502D+00 - MO Center= 1.5D-17, -6.4D-17, -3.7D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.889494 1 P s 14 2.589996 1 P dxx - 17 2.589996 1 P dyy 19 2.589996 1 P dzz - 2 0.632274 1 P s 1 0.203823 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.640978D+01 - MO Center= 1.1D-18, -1.5D-18, -4.9D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996968 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.301671D+00 - MO Center= 6.8D-18, 9.0D-17, 2.8D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.043063 1 P s 1 0.297603 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.505878D+00 - MO Center= -8.0D-17, -5.3D-17, -1.0D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.765555 1 P px 6 0.589270 1 P py - 7 0.241079 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.505878D+00 - MO Center= -6.0D-17, -7.0D-18, 1.7D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.946685 1 P pz 6 -0.301409 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.505878D+00 - MO Center= 2.9D-17, -8.4D-17, 2.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.743872 1 P py 5 -0.633235 1 P px - 7 0.192613 1 P pz - - Vector 6 Occ=1.000000D+00 E=-3.826433D-01 - MO Center= 1.8D-16, 1.2D-16, 2.9D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.634669 1 P s 4 -0.471948 1 P s - 2 0.361862 1 P s - - Vector 7 Occ=0.000000D+00 E=-8.551116D-02 - MO Center= -1.4D-16, -1.0D-16, 8.5D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.595887 1 P py 12 -0.411326 1 P py - 10 -0.310103 1 P pz 6 -0.218684 1 P py - 13 0.214056 1 P pz - - Vector 8 Occ=0.000000D+00 E=-8.551116D-02 - MO Center= -4.1D-16, 8.0D-17, -1.4D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.671742 1 P px 11 -0.463687 1 P px - 5 -0.246522 1 P px - - Vector 9 Occ=0.000000D+00 E=-8.551116D-02 - MO Center= -6.7D-17, 1.2D-16, 9.2D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.597266 1 P pz 13 -0.412278 1 P pz - 9 0.310619 1 P py 7 -0.219190 1 P pz - 12 -0.214412 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.826395D-01 - MO Center= -5.0D-16, 2.0D-15, -7.7D-17, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.172532 1 P py 9 1.144494 1 P py - 6 -0.287206 1 P py 13 -0.197872 1 P pz - 10 -0.193140 1 P pz 11 -0.194086 1 P px - 8 -0.189445 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.826395D-01 - MO Center= -4.9D-16, -9.4D-16, -4.9D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.179162 1 P pz 10 1.150966 1 P pz - 7 -0.288830 1 P pz 12 0.218281 1 P py - 9 0.213062 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.826395D-01 - MO Center= 3.8D-15, 5.3D-16, -4.8D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.183386 1 P px 8 1.155088 1 P px - 5 -0.289865 1 P px 12 0.170809 1 P py - 9 0.166724 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.406984D-01 - MO Center= -3.1D-15, -1.3D-15, 5.6D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.831768 1 P s 3 1.536939 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.331666D-01 - MO Center= 6.8D-17, 6.5D-17, -6.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.552635 1 P dyz 16 0.753994 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 7.331666D-01 - MO Center= 3.3D-16, -1.3D-16, 2.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.507737 1 P dxz 18 -0.761380 1 P dyz - 15 -0.383240 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.331666D-01 - MO Center= 3.5D-16, 3.6D-17, -1.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.681631 1 P dxy 16 0.396035 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 7.331666D-01 - MO Center= -3.0D-16, -3.2D-18, 6.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.998139 1 P dxx 19 -0.506410 1 P dzz - 17 -0.491728 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 7.331666D-01 - MO Center= -1.8D-18, -2.4D-16, -2.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.869503 1 P dyy 19 -0.860462 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.244906D+00 - MO Center= 4.3D-17, 1.1D-17, -1.0D-16, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.877169 1 P s 14 2.590631 1 P dxx - 17 2.590631 1 P dyy 19 2.590631 1 P dzz - 2 0.628814 1 P s 1 0.202691 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 8 8 7 10 - overlap 1.000 1.000 0.975 0.834 0.856 1.000 0.770 0.626 0.765 0.859 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 15 14 16 17 18 19 - overlap 0.806 0.934 1.000 0.897 0.905 0.963 0.997 0.969 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7503 (Exact = 3.7500) - - - Task times cpu: 1.8s wall: 1.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 GILL Exchange (PMW Gill, Mol.Phys. 89, 433 (1996) doi:10.1080/002689796173813) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 17.8 - Time prior to 1st pass: 17.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.6543099969 -3.41D+02 2.44D-02 4.34D-02 18.0 - 8.97D-03 2.80D-02 - d= 0,ls=0.0,diis 2 -340.6667424631 -1.24D-02 1.12D-02 5.33D-03 18.3 - 7.03D-03 2.79D-03 - d= 0,ls=0.0,diis 3 -340.6703047826 -3.56D-03 2.96D-03 8.50D-04 18.6 - 1.66D-03 5.06D-04 - d= 0,ls=0.0,diis 4 -340.6707808604 -4.76D-04 7.26D-05 2.42D-07 18.8 - 7.91D-05 3.18D-07 - d= 0,ls=0.0,diis 5 -340.6707812789 -4.18D-07 2.80D-06 5.69D-10 19.1 - 1.58D-05 9.68D-09 - d= 0,ls=0.0,diis 6 -340.6707812859 -7.07D-09 3.13D-07 1.47D-11 19.4 - 6.95D-07 2.44D-11 - - - Total DFT energy = -340.670781285947 - One electron energy = -471.231729596219 - Coulomb energy = 153.123818096684 - Exchange-Corr. energy = -22.562869786412 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999988580 - - Total iterative time = 1.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.639959D+01 - MO Center= 3.3D-18, 5.2D-18, 2.6D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996751 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.313599D+00 - MO Center= -1.1D-17, 1.1D-16, -5.9D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.041177 1 P s 1 0.297427 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.544468D+00 - MO Center= -2.8D-17, -1.4D-16, 1.6D-16, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.703751 1 P pz 6 -0.628282 1 P py - 5 -0.315852 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.544468D+00 - MO Center= -2.6D-17, 3.9D-17, 1.3D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.871359 1 P px 7 0.471563 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.544468D+00 - MO Center= 7.9D-17, -5.7D-17, 8.7D-18, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.766094 1 P py 7 0.521659 1 P pz - 5 -0.361577 1 P px - - Vector 6 Occ=1.000000D+00 E=-5.173409D-01 - MO Center= -1.9D-16, -8.1D-17, -6.6D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.621527 1 P s 4 -0.441700 1 P s - 2 0.361573 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.094520D-01 - MO Center= -1.9D-16, -4.5D-17, -1.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.761584 1 P px 11 -0.359187 1 P px - 5 -0.270044 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.094520D-01 - MO Center= 2.9D-17, 3.7D-16, 4.3D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.711331 1 P py 12 -0.335486 1 P py - 10 0.287919 1 P pz 6 -0.252225 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.094520D-01 - MO Center= -9.3D-17, -4.6D-16, 5.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.705117 1 P pz 13 -0.332555 1 P pz - 9 -0.291772 1 P py 7 -0.250022 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.112654D-01 - MO Center= 9.1D-15, -2.1D-16, -1.7D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.220862 1 P px 8 1.099109 1 P px - 5 -0.270614 1 P px 13 -0.211482 1 P pz - 10 -0.190391 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.112654D-01 - MO Center= -1.9D-15, 7.0D-17, -1.0D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.220912 1 P pz 10 1.099153 1 P pz - 7 -0.270625 1 P pz 11 0.210701 1 P px - 8 0.189689 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.112654D-01 - MO Center= -4.7D-16, -1.5D-14, -4.2D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.238610 1 P py 9 1.115087 1 P py - 6 -0.274548 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.458548D-01 - MO Center= -6.8D-15, 1.5D-14, 1.2D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.839299 1 P s 3 1.516288 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.885661D-01 - MO Center= -1.1D-16, 3.2D-16, 1.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.659366 1 P dyz 16 -0.468904 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 5.885661D-01 - MO Center= 2.1D-16, 2.2D-16, 1.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.355945 1 P dxy 16 1.013289 1 P dxz - 18 0.246621 1 P dyz 19 0.154008 1 P dzz - - Vector 16 Occ=0.000000D+00 E= 5.885661D-01 - MO Center= 2.1D-16, -1.2D-16, 1.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.935151 1 P dxx 19 -0.723253 1 P dzz - 16 0.244795 1 P dxz 18 0.233564 1 P dyz - 17 -0.211898 1 P dyy - - Vector 17 Occ=0.000000D+00 E= 5.885661D-01 - MO Center= -1.3D-17, -5.6D-17, -8.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.964619 1 P dyy 19 -0.668225 1 P dzz - 14 -0.296394 1 P dxx 15 0.264468 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 5.885661D-01 - MO Center= 3.5D-16, 2.2D-17, -4.6D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.301217 1 P dxz 15 -1.044040 1 P dxy - 18 0.362061 1 P dyz 14 -0.164477 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.151744D+00 - MO Center= 3.5D-17, -8.9D-17, -5.3D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.883994 1 P s 14 2.590392 1 P dxx - 17 2.590392 1 P dyy 19 2.590392 1 P dzz - 2 0.632569 1 P s 1 0.204058 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.638784D+01 - MO Center= 2.8D-18, -5.5D-18, 2.7D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996776 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.300632D+00 - MO Center= 1.7D-16, 5.2D-17, 2.5D-16, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.042012 1 P s 1 0.297659 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.526855D+00 - MO Center= -8.4D-17, 3.2D-17, 1.5D-19, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.878416 1 P px 6 -0.410394 1 P py - 7 -0.227417 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.526855D+00 - MO Center= -8.0D-17, -1.6D-16, -2.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.838237 1 P py 5 0.462585 1 P px - 7 0.274099 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.526855D+00 - MO Center= -2.8D-17, 5.2D-17, -2.1D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.930004 1 P pz 6 -0.347407 1 P py - - Vector 6 Occ=1.000000D+00 E=-3.891808D-01 - MO Center= -3.4D-16, -2.8D-16, -5.8D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.655864 1 P s 4 -0.458727 1 P s - 2 0.364298 1 P s - - Vector 7 Occ=0.000000D+00 E=-8.686130D-02 - MO Center= 4.6D-16, 1.7D-16, -1.3D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.657587 1 P px 11 -0.375054 1 P px - 9 0.300917 1 P py 5 -0.235717 1 P px - 12 -0.171628 1 P py - - Vector 8 Occ=0.000000D+00 E=-8.686130D-02 - MO Center= -8.5D-17, 5.1D-17, 5.4D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.714423 1 P pz 13 -0.407470 1 P pz - 7 -0.256090 1 P pz - - Vector 9 Occ=0.000000D+00 E=-8.686130D-02 - MO Center= -6.4D-17, -1.3D-16, -1.0D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.649514 1 P py 12 -0.370450 1 P py - 8 -0.297547 1 P px 6 -0.232823 1 P py - 11 0.169706 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.064067D-01 - MO Center= -2.0D-15, 1.5D-16, 2.4D-15, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.939076 1 P pz 10 0.879437 1 P pz - 11 -0.778831 1 P px 8 -0.729369 1 P px - 7 -0.217885 1 P pz 5 0.180705 1 P px - - Vector 11 Occ=0.000000D+00 E= 3.064067D-01 - MO Center= -6.9D-15, 4.5D-16, -5.7D-15, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.938284 1 P px 8 0.878695 1 P px - 13 0.783677 1 P pz 10 0.733907 1 P pz - 5 -0.217702 1 P px 7 -0.181829 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.064067D-01 - MO Center= 8.1D-17, -3.3D-15, 4.5D-17, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.218805 1 P py 9 1.141402 1 P py - 6 -0.282788 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.465286D-01 - MO Center= 8.5D-15, 3.0D-15, 2.9D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.835084 1 P s 3 1.548773 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.258167D-01 - MO Center= 2.8D-16, 3.6D-16, 4.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.313045 1 P dyz 16 1.111581 1 P dxz - 15 0.191043 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 7.258167D-01 - MO Center= 9.4D-17, -8.1D-17, 9.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.318858 1 P dxz 18 -1.121743 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 7.258167D-01 - MO Center= -2.0D-16, -1.6D-16, 3.6D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.704991 1 P dxy 16 -0.151138 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 7.258167D-01 - MO Center= -5.8D-18, -2.4D-16, 5.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.994068 1 P dxx 19 -0.526805 1 P dzz - 17 -0.467262 1 P dyy 15 0.173243 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 7.258167D-01 - MO Center= -3.6D-18, -1.1D-16, 1.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.883115 1 P dyy 19 -0.839639 1 P dzz - 15 0.159601 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.234946D+00 - MO Center= -3.0D-17, -1.5D-18, -6.5D-17, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.871775 1 P s 14 2.590976 1 P dxx - 17 2.590976 1 P dyy 19 2.590976 1 P dzz - 2 0.629153 1 P s 1 0.202884 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 3 6 7 9 8 10 - overlap 1.000 1.000 0.856 0.627 0.758 1.000 0.896 0.747 0.844 0.759 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 15 16 17 18 16 19 - overlap 0.762 0.996 1.000 0.825 0.728 0.943 0.964 0.663 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7502 (Exact = 3.7500) - - - Task times cpu: 1.7s wall: 1.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBE Exchange (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 19.5 - Time prior to 1st pass: 19.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.5196993454 -3.41D+02 2.38D-02 4.33D-02 19.8 - 1.03D-02 3.39D-02 - d= 0,ls=0.0,diis 2 -340.5313748203 -1.17D-02 1.19D-02 5.75D-03 20.1 - 7.56D-03 2.87D-03 - d= 0,ls=0.0,diis 3 -340.5350206334 -3.65D-03 3.49D-03 1.21D-03 20.3 - 2.09D-03 6.92D-04 - d= 0,ls=0.0,diis 4 -340.5357548751 -7.34D-04 7.16D-05 3.11D-07 20.6 - 1.79D-05 2.72D-08 - d= 0,ls=0.0,diis 5 -340.5357550936 -2.19D-07 2.83D-06 1.32D-09 20.9 - 7.47D-06 2.86D-09 - - - Total DFT energy = -340.535755093624 - One electron energy = -471.142966994494 - Coulomb energy = 153.026781348286 - Exchange-Corr. energy = -22.419569447417 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999988214 - - Total iterative time = 1.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.637017D+01 - MO Center= 4.4D-19, -2.3D-18, 3.0D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996761 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.308168D+00 - MO Center= -4.1D-17, -5.0D-17, -1.0D-16, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.041161 1 P s 1 0.297404 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.533829D+00 - MO Center= 2.3D-17, 5.3D-17, 2.4D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.988080 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.533829D+00 - MO Center= -3.4D-17, 1.4D-17, -5.3D-19, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.861399 1 P px 7 -0.496058 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.533829D+00 - MO Center= 3.9D-17, -1.2D-18, 8.2D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.854840 1 P pz 5 0.496863 1 P px - - Vector 6 Occ=1.000000D+00 E=-5.161925D-01 - MO Center= -2.5D-17, 1.6D-16, 3.3D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.616165 1 P s 4 -0.439868 1 P s - 2 0.360930 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.081572D-01 - MO Center= -3.2D-17, 1.2D-16, -9.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.762910 1 P py 12 -0.367893 1 P py - 6 -0.271419 1 P py - - Vector 8 Occ=1.000000D+00 E=-2.081572D-01 - MO Center= -1.7D-16, -9.2D-17, 1.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.759391 1 P pz 13 -0.366196 1 P pz - 7 -0.270167 1 P pz - - Vector 9 Occ=1.000000D+00 E=-2.081572D-01 - MO Center= -5.7D-17, 1.4D-16, 7.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.758705 1 P px 11 -0.365865 1 P px - 5 -0.269923 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.049049D-01 - MO Center= -8.1D-17, -6.5D-15, -1.5D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.237651 1 P py 9 1.119235 1 P py - 6 -0.276264 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.049049D-01 - MO Center= 7.6D-16, 2.2D-16, -8.2D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.232130 1 P pz 10 1.114242 1 P pz - 7 -0.275031 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.049049D-01 - MO Center= 5.0D-15, -3.8D-17, 4.2D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.232190 1 P px 8 1.114296 1 P px - 5 -0.275045 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.481683D-01 - MO Center= -5.8D-15, 5.7D-15, 7.4D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.839741 1 P s 3 1.512560 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.882894D-01 - MO Center= 1.9D-16, 5.4D-17, 2.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.993993 1 P dzz 14 -0.589422 1 P dxx - 17 -0.404571 1 P dyy - - Vector 15 Occ=0.000000D+00 E= 5.882894D-01 - MO Center= -1.0D-17, 1.7D-17, -4.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.694067 1 P dyz 16 0.309159 1 P dxz - 15 0.180880 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 5.882894D-01 - MO Center= 2.4D-16, -3.8D-17, 9.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.700227 1 P dxz 18 -0.293886 1 P dyz - 15 -0.150433 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 5.882894D-01 - MO Center= -1.4D-18, 4.0D-16, 2.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.715443 1 P dxy 18 -0.204718 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 5.882894D-01 - MO Center= -2.4D-16, 5.6D-16, 8.3D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.914217 1 P dyy 14 -0.807315 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.153796D+00 - MO Center= 4.5D-17, 6.0D-17, -6.3D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.885518 1 P s 14 2.590304 1 P dxx - 17 2.590304 1 P dyy 19 2.590304 1 P dzz - 2 0.633022 1 P s 1 0.204186 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.635894D+01 - MO Center= 2.3D-18, -1.9D-18, -2.2D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996786 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.295590D+00 - MO Center= 8.7D-17, 9.0D-17, 8.0D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.041466 1 P s 1 0.297453 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.517036D+00 - MO Center= -3.7D-17, -1.6D-16, -5.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.939731 1 P py 7 0.256858 1 P pz - 5 0.204383 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.517036D+00 - MO Center= -7.2D-17, -1.0D-17, 4.9D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.810956 1 P px 7 0.487211 1 P pz - 6 -0.309545 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.517036D+00 - MO Center= 4.1D-17, -8.0D-18, -4.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.829151 1 P pz 5 -0.539834 1 P px - - Vector 6 Occ=1.000000D+00 E=-3.908058D-01 - MO Center= 2.3D-16, 2.2D-16, 2.1D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.672658 1 P s 4 -0.464060 1 P s - 2 0.366998 1 P s - - Vector 7 Occ=0.000000D+00 E=-9.252601D-02 - MO Center= 6.8D-17, -1.2D-16, 1.7D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.675494 1 P py 12 -0.458950 1 P py - 6 -0.247927 1 P py - - Vector 8 Occ=0.000000D+00 E=-9.252601D-02 - MO Center= -3.4D-16, -1.5D-17, 1.7D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.606695 1 P px 11 -0.412206 1 P px - 10 -0.301422 1 P pz 5 -0.222676 1 P px - 13 0.204795 1 P pz - - Vector 9 Occ=0.000000D+00 E=-9.252601D-02 - MO Center= -1.2D-16, 6.6D-18, -2.7D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.605250 1 P pz 13 -0.411224 1 P pz - 8 0.300043 1 P px 7 -0.222146 1 P pz - 11 -0.203858 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.742903D-01 - MO Center= -1.8D-17, -7.1D-16, -2.7D-17, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.205276 1 P py 9 1.172343 1 P py - 6 -0.294473 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.742903D-01 - MO Center= -3.0D-16, -4.4D-17, -1.9D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.204896 1 P pz 10 1.171973 1 P pz - 7 -0.294380 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.742903D-01 - MO Center= 3.2D-15, -1.3D-16, -6.3D-17, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.203993 1 P px 8 1.171095 1 P px - 5 -0.294159 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.248255D-01 - MO Center= -3.1D-15, 1.1D-15, 2.0D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.833754 1 P s 3 1.552384 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.267779D-01 - MO Center= 2.8D-17, -6.8D-17, 8.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.492496 1 P dxz 18 -0.686263 1 P dyz - 15 0.547660 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 7.267779D-01 - MO Center= 8.1D-17, 6.5D-17, -1.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.609038 1 P dxy 16 -0.612426 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 7.267779D-01 - MO Center= 2.1D-16, 4.9D-16, -1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.517325 1 P dyz 16 0.610354 1 P dxz - 19 -0.287976 1 P dzz 15 0.265549 1 P dxy - 14 0.182348 1 P dxx - - Vector 17 Occ=0.000000D+00 E= 7.267779D-01 - MO Center= -3.2D-16, 6.3D-17, -1.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.951325 1 P dzz 14 -0.561136 1 P dxx - 18 0.472906 1 P dyz 17 -0.390190 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 7.267779D-01 - MO Center= -1.2D-17, -3.7D-16, -5.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.908802 1 P dyy 14 -0.803515 1 P dxx - 15 -0.175562 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.226266D+00 - MO Center= -6.6D-17, -5.1D-17, -6.2D-17, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.868941 1 P s 14 2.590973 1 P dxx - 17 2.590973 1 P dyy 19 2.590973 1 P dzz - 2 0.628319 1 P s 1 0.202670 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 9 8 10 - overlap 1.000 1.000 0.972 0.889 0.862 1.000 0.990 0.838 0.840 0.996 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 17 16 14 15 18 19 - overlap 0.987 0.986 1.000 0.963 0.943 0.886 0.897 0.991 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7503 (Exact = 3.7500) - - - Task times cpu: 1.5s wall: 1.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 21.0 - Time prior to 1st pass: 21.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -339.8352393341 -3.40D+02 2.30D-02 5.56D-02 21.3 - 8.80D-03 4.40D-02 - d= 0,ls=0.0,diis 2 -339.8472760449 -1.20D-02 1.16D-02 4.85D-03 21.6 - 7.20D-03 2.41D-03 - d= 0,ls=0.0,diis 3 -339.8501850403 -2.91D-03 3.77D-03 1.40D-03 21.9 - 2.20D-03 7.76D-04 - d= 0,ls=0.0,diis 4 -339.8510399665 -8.55D-04 8.24D-05 4.19D-07 22.2 - 2.40D-05 3.32D-08 - d= 0,ls=0.0,diis 5 -339.8510402579 -2.91D-07 2.54D-06 1.65D-09 22.5 - 1.05D-05 5.19D-09 - d= 0,ls=0.0,diis 6 -339.8510402614 -3.53D-09 2.68D-08 2.76D-13 22.8 - 1.06D-07 5.95D-13 - - - Total DFT energy = -339.851040261439 - One electron energy = -471.063837554911 - Coulomb energy = 152.938747430009 - Exchange-Corr. energy = -21.725950136537 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999988099 - - Total iterative time = 1.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.620512D+01 - MO Center= -7.9D-19, -7.0D-19, 3.0D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996520 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.287652D+00 - MO Center= 3.8D-17, -3.4D-17, 5.2D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039954 1 P s 1 0.297529 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.521221D+00 - MO Center= -3.2D-17, -4.4D-17, 3.2D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.697956 1 P pz 5 0.664585 1 P px - 6 0.244836 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.521221D+00 - MO Center= 1.7D-17, 4.7D-17, -1.9D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.705596 1 P pz 5 -0.622738 1 P px - 6 -0.321081 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.521221D+00 - MO Center= -2.5D-17, 6.8D-18, -6.2D-18, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.908693 1 P py 5 -0.399105 1 P px - - Vector 6 Occ=1.000000D+00 E=-5.120165D-01 - MO Center= -1.4D-16, 5.1D-16, 3.3D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.614312 1 P s 4 -0.444133 1 P s - 2 0.362013 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.051112D-01 - MO Center= 3.6D-16, -4.8D-16, -3.2D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.598543 1 P py 8 -0.356434 1 P px - 10 0.309120 1 P pz 12 -0.290660 1 P py - 6 -0.213568 1 P py 11 0.173089 1 P px - 13 -0.150112 1 P pz - - Vector 8 Occ=1.000000D+00 E=-2.051112D-01 - MO Center= -9.9D-17, 6.1D-17, 3.9D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.665652 1 P px 9 0.366672 1 P py - 11 -0.323249 1 P px 5 -0.237514 1 P px - 12 -0.178061 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.051112D-01 - MO Center= -1.2D-16, 4.5D-17, -3.0D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.694253 1 P pz 13 -0.337137 1 P pz - 9 -0.296903 1 P py 7 -0.247719 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.096301D-01 - MO Center= 2.2D-15, 7.7D-15, 3.9D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.075222 1 P py 9 0.973721 1 P py - 13 0.539782 1 P pz 10 0.488826 1 P pz - 11 0.288356 1 P px 8 0.261135 1 P px - 6 -0.240937 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.096301D-01 - MO Center= -1.7D-16, -7.7D-17, 3.5D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.173223 1 P px 8 1.062471 1 P px - 13 -0.371062 1 P pz 10 -0.336034 1 P pz - 5 -0.262897 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.096301D-01 - MO Center= -2.5D-16, 1.5D-16, -1.6D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.049554 1 P pz 10 0.950476 1 P pz - 12 -0.598363 1 P py 9 -0.541877 1 P py - 11 0.266484 1 P px 8 0.241328 1 P px - 7 -0.235185 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.503127D-01 - MO Center= -2.1D-15, -7.5D-15, -3.6D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.838718 1 P s 3 1.513349 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.921688D-01 - MO Center= -6.6D-17, 3.6D-16, 4.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.355627 1 P dyz 15 -1.069265 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 5.921688D-01 - MO Center= 3.6D-17, 1.5D-17, 7.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.312041 1 P dxy 18 1.054250 1 P dyz - 16 0.324362 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 5.921688D-01 - MO Center= 3.3D-16, -1.1D-16, 2.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.682443 1 P dxz 15 -0.231282 1 P dxy - 18 -0.213790 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 5.921688D-01 - MO Center= 3.0D-16, 2.2D-18, 4.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.928561 1 P dyy 14 -0.755880 1 P dxx - 16 -0.250108 1 P dxz 19 -0.172680 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 5.921688D-01 - MO Center= 1.5D-16, -1.5D-17, 2.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.970768 1 P dzz 14 -0.639901 1 P dxx - 17 -0.330867 1 P dyy 15 -0.272530 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.160813D+00 - MO Center= -4.0D-17, 3.4D-17, 5.8D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.885537 1 P s 14 2.590312 1 P dxx - 17 2.590312 1 P dyy 19 2.590312 1 P dzz - 2 0.634238 1 P s 1 0.204846 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.619337D+01 - MO Center= 1.3D-18, -1.9D-18, -9.3D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996544 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.274303D+00 - MO Center= 1.2D-16, 2.5D-17, -4.0D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.040612 1 P s 1 0.297700 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.503521D+00 - MO Center= 4.4D-17, -9.4D-17, 4.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.757533 1 P pz 6 -0.555244 1 P py - 5 0.329259 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.503521D+00 - MO Center= -2.0D-16, 4.8D-17, 2.7D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.884539 1 P px 7 -0.447943 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.503521D+00 - MO Center= -2.1D-17, -4.9D-17, -3.7D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.821442 1 P py 7 0.464817 1 P pz - 5 0.315820 1 P px - - Vector 6 Occ=1.000000D+00 E=-3.850169D-01 - MO Center= 1.1D-16, 1.0D-16, -1.1D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.655721 1 P s 4 -0.467658 1 P s - 2 0.366068 1 P s - - Vector 7 Occ=0.000000D+00 E=-8.776723D-02 - MO Center= -2.2D-16, -5.5D-17, -3.8D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.665837 1 P px 11 -0.448804 1 P px - 5 -0.244388 1 P px - - Vector 8 Occ=0.000000D+00 E=-8.776723D-02 - MO Center= -3.2D-17, -2.1D-17, -2.6D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.671630 1 P py 12 -0.452709 1 P py - 6 -0.246515 1 P py - - Vector 9 Occ=0.000000D+00 E=-8.776723D-02 - MO Center= -1.8D-17, 8.0D-17, 1.6D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.658081 1 P pz 13 -0.443576 1 P pz - 7 -0.241542 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.807758D-01 - MO Center= -4.7D-16, 8.6D-17, -8.0D-17, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.205488 1 P px 8 1.170493 1 P px - 5 -0.294124 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.807758D-01 - MO Center= 2.0D-16, -5.3D-15, -2.1D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.131930 1 P py 9 1.099070 1 P py - 13 0.417046 1 P pz 10 0.404939 1 P pz - 6 -0.276177 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.807758D-01 - MO Center= 4.5D-16, -3.4D-16, 6.3D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.131500 1 P pz 10 1.098653 1 P pz - 12 -0.418877 1 P py 9 -0.406717 1 P py - 7 -0.276072 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.338103D-01 - MO Center= -2.6D-17, 5.8D-15, 1.4D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.832853 1 P s 3 1.545522 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.301455D-01 - MO Center= -2.8D-17, 9.6D-17, 5.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.711971 1 P dyz 15 -0.158654 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 7.301455D-01 - MO Center= 1.4D-16, 1.5D-16, 3.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.677261 1 P dxy 16 0.209357 1 P dxz - 18 0.189897 1 P dyz 14 -0.174085 1 P dxx - 17 0.150261 1 P dyy - - Vector 16 Occ=0.000000D+00 E= 7.301455D-01 - MO Center= -5.0D-16, -3.3D-17, 2.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.701375 1 P dxz 15 -0.228840 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 7.301455D-01 - MO Center= -3.5D-16, -6.5D-17, 1.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.971714 1 P dxx 19 -0.536921 1 P dzz - 17 -0.434793 1 P dyy 15 0.286194 1 P dxy - 16 0.218810 1 P dxz 18 -0.164617 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 7.301455D-01 - MO Center= -4.1D-17, 3.4D-16, -2.4D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.883049 1 P dyy 19 -0.834394 1 P dzz - 15 -0.165376 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.239619D+00 - MO Center= 2.8D-17, -1.3D-16, -6.7D-17, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.872687 1 P s 14 2.590854 1 P dxx - 17 2.590854 1 P dyy 19 2.590854 1 P dzz - 2 0.630227 1 P s 1 0.203566 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 5 6 8 7 9 11 - overlap 1.000 1.000 0.743 0.848 0.656 1.000 0.714 0.885 0.795 0.953 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 12 13 14 15 16 17 18 19 - overlap 0.927 0.952 1.000 0.833 0.825 0.978 0.710 0.701 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7503 (Exact = 3.7500) - - - Task times cpu: 1.9s wall: 1.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA11 Exchange (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 22.9 - Time prior to 1st pass: 22.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -339.7376045499 -3.40D+02 2.59D-02 8.57D-02 23.2 - 8.05D-03 5.35D-02 - d= 0,ls=0.0,diis 2 -339.7502609093 -1.27D-02 1.75D-02 8.74D-03 23.5 - 6.71D-03 2.23D-03 - d= 0,ls=0.0,diis 3 -339.7524757277 -2.21D-03 7.18D-03 5.80D-03 23.8 - 2.44D-03 1.77D-03 - d= 0,ls=0.0,diis 4 -339.7559489403 -3.47D-03 6.71D-04 2.45D-05 24.1 - 2.49D-04 1.83D-06 - d= 0,ls=0.0,diis 5 -339.7559663495 -1.74D-05 2.32D-05 4.08D-07 24.5 - 1.81D-04 1.56D-06 - d= 0,ls=0.0,diis 6 -339.7559667115 -3.62D-07 6.16D-05 3.09D-07 24.8 - 9.45D-06 1.01D-08 - d= 0,ls=0.0,diis 7 -339.7559669140 -2.03D-07 2.79D-06 5.02D-10 25.1 - 1.34D-06 2.44D-10 - - - Total DFT energy = -339.755966914016 - One electron energy = -471.015759083961 - Coulomb energy = 152.885049593676 - Exchange-Corr. energy = -21.625257423731 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999987982 - - Total iterative time = 2.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.623822D+01 - MO Center= -1.2D-18, -2.3D-18, 2.4D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996373 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.286916D+00 - MO Center= 4.8D-17, 3.3D-17, -3.9D-18, r^2= 9.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.036329 1 P s 1 0.296611 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.547429D+00 - MO Center= -2.5D-17, -3.2D-17, 3.5D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.948077 1 P px 6 -0.240093 1 P py - 7 -0.176070 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.547429D+00 - MO Center= -4.1D-17, -1.1D-16, -5.8D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.734691 1 P pz 6 0.603376 1 P py - 5 0.289241 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.547429D+00 - MO Center= -2.8D-18, 2.9D-17, -3.0D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.752188 1 P py 7 -0.645540 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.193752D-01 - MO Center= 1.6D-17, 3.8D-17, 2.1D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.672980 1 P s 4 -0.425070 1 P s - 2 0.370240 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.119123D-01 - MO Center= 1.0D-16, 2.3D-16, 7.8D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.638067 1 P py 8 0.380958 1 P px - 12 -0.312167 1 P py 6 -0.228782 1 P py - 11 -0.186379 1 P px 10 0.161044 1 P pz - - Vector 8 Occ=1.000000D+00 E=-2.119123D-01 - MO Center= -1.5D-16, 2.3D-16, -1.3D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.568151 1 P px 9 -0.412798 1 P py - 10 0.291540 1 P pz 11 -0.277961 1 P px - 5 -0.203713 1 P px 12 0.201957 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.119123D-01 - MO Center= -9.0D-18, 1.8D-16, 2.0D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.683566 1 P pz 13 -0.334427 1 P pz - 8 -0.332068 1 P px 7 -0.245096 1 P pz - 11 0.162460 1 P px - - Vector 10 Occ=0.000000D+00 E= 1.757230D-01 - MO Center= -5.3D-16, 1.4D-15, -1.7D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.924467 1 P pz 10 0.838446 1 P pz - 12 -0.789387 1 P py 9 -0.715935 1 P py - 11 0.226758 1 P px 7 -0.208442 1 P pz - 8 0.205658 1 P px 6 0.177985 1 P py - - Vector 11 Occ=0.000000D+00 E= 1.757230D-01 - MO Center= 8.4D-17, -4.2D-15, -3.6D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.934657 1 P py 9 0.847687 1 P py - 13 0.808568 1 P pz 10 0.733331 1 P pz - 6 -0.210740 1 P py 7 -0.182310 1 P pz - - Vector 12 Occ=0.000000D+00 E= 1.757230D-01 - MO Center= 5.1D-15, 7.3D-16, -5.7D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.214885 1 P px 8 1.101841 1 P px - 5 -0.273924 1 P px 12 0.180210 1 P py - 9 0.163442 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.421642D-01 - MO Center= -4.4D-15, 2.2D-15, 5.6D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.843144 1 P s 3 1.540411 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.836378D-01 - MO Center= 1.4D-17, 3.6D-17, -6.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.719072 1 P dyz 16 0.170712 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 5.836378D-01 - MO Center= 2.4D-16, -2.3D-17, 2.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.723487 1 P dxz 18 -0.170740 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 5.836378D-01 - MO Center= 1.2D-16, 3.4D-16, 4.5D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.731782 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 5.836378D-01 - MO Center= -3.7D-16, 9.3D-17, -9.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.982201 1 P dxx 17 -0.642436 1 P dyy - 19 -0.339765 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 5.836378D-01 - MO Center= -5.2D-18, 1.1D-16, -2.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.940471 1 P dzz 17 -0.764092 1 P dyy - 14 -0.176379 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.110987D+00 - MO Center= -4.1D-17, -8.6D-17, -5.0D-17, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.872098 1 P s 14 2.591106 1 P dxx - 17 2.591106 1 P dyy 19 2.591106 1 P dzz - 2 0.635221 1 P s 1 0.205063 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.622527D+01 - MO Center= 1.2D-19, -1.8D-18, -7.6D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996382 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.267498D+00 - MO Center= 8.1D-17, -5.3D-17, -3.8D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039632 1 P s 1 0.297715 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.525378D+00 - MO Center= -9.1D-17, -3.8D-17, 1.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.881964 1 P px 7 -0.402703 1 P pz - 6 0.226916 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.525378D+00 - MO Center= 1.3D-17, 1.5D-17, 3.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.960042 1 P py 5 -0.262175 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.525378D+00 - MO Center= -1.7D-18, 2.0D-17, -2.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.910081 1 P pz 5 0.380690 1 P px - - Vector 6 Occ=1.000000D+00 E=-3.894591D-01 - MO Center= 4.4D-16, -1.4D-16, -3.5D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.633617 1 P s 4 -0.497107 1 P s - 2 0.366031 1 P s - - Vector 7 Occ=0.000000D+00 E=-9.478237D-02 - MO Center= 1.3D-16, 4.4D-16, 4.7D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.702524 1 P py 12 -0.418303 1 P py - 6 -0.253274 1 P py - - Vector 8 Occ=0.000000D+00 E=-9.478237D-02 - MO Center= -5.6D-17, 2.0D-16, 1.7D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.664729 1 P pz 13 -0.395799 1 P pz - 8 -0.255749 1 P px 7 -0.239648 1 P pz - 11 0.152280 1 P px - - Vector 9 Occ=0.000000D+00 E=-9.478237D-02 - MO Center= -2.8D-16, -1.4D-16, -2.2D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.655755 1 P px 11 -0.390456 1 P px - 10 0.252045 1 P pz 5 -0.236413 1 P px - 13 -0.150075 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.934331D-01 - MO Center= -5.6D-15, 2.3D-15, -2.7D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.825083 1 P s 3 1.449321 1 P s - 14 -0.165708 1 P dxx 17 -0.165708 1 P dyy - 19 -0.165708 1 P dzz - - Vector 11 Occ=0.000000D+00 E= 3.406952D-01 - MO Center= 3.6D-16, -3.4D-15, 8.9D-16, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.167947 1 P py 9 1.103877 1 P py - 13 -0.342392 1 P pz 10 -0.323610 1 P pz - 6 -0.274390 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.406952D-01 - MO Center= 1.0D-16, -9.2D-17, -5.7D-16, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.074645 1 P pz 10 1.015693 1 P pz - 11 -0.504232 1 P px 8 -0.476571 1 P px - 12 0.280438 1 P py 9 0.265054 1 P py - 7 -0.252470 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.406952D-01 - MO Center= 4.9D-15, 9.4D-16, 2.0D-15, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.107738 1 P px 8 1.046971 1 P px - 13 0.464395 1 P pz 10 0.438920 1 P pz - 5 -0.260245 1 P px 12 0.212157 1 P py - 9 0.200519 1 P py - - Vector 14 Occ=0.000000D+00 E= 7.235653D-01 - MO Center= -9.0D-18, 3.2D-17, -5.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.158000 1 P dyz 15 0.830206 1 P dxy - 19 -0.561103 1 P dzz 17 0.326861 1 P dyy - 14 0.234242 1 P dxx - - Vector 15 Occ=0.000000D+00 E= 7.235653D-01 - MO Center= -7.1D-17, -2.3D-17, 2.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.184048 1 P dyz 15 -0.839368 1 P dxy - 16 0.554583 1 P dxz 19 0.436661 1 P dzz - 17 -0.277302 1 P dyy 14 -0.159360 1 P dxx - - Vector 16 Occ=0.000000D+00 E= 7.235653D-01 - MO Center= -1.6D-16, 5.7D-17, 2.2D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.577905 1 P dxz 18 -0.506252 1 P dyz - 19 -0.283282 1 P dzz - - Vector 17 Occ=0.000000D+00 E= 7.235653D-01 - MO Center= -1.6D-16, 1.6D-16, 1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.261627 1 P dxy 19 0.636763 1 P dzz - 16 0.428648 1 P dxz 17 -0.362451 1 P dyy - 14 -0.274312 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 7.235653D-01 - MO Center= -2.6D-16, 6.4D-17, 2.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.908478 1 P dxx 17 -0.814804 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.216516D+00 - MO Center= -1.5D-17, -6.5D-18, 5.1D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.899598 1 P s 14 2.588283 1 P dxx - 17 2.588283 1 P dyy 19 2.588283 1 P dzz - 2 0.632338 1 P s 1 0.205586 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 9 8 11 - overlap 1.000 1.000 0.862 0.870 0.733 0.999 0.738 0.734 0.995 0.832 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 13 10 15 16 17 18 17 19 - overlap 0.763 0.872 0.999 0.714 0.938 0.730 0.964 0.617 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7516 (Exact = 3.7500) - - - Task times cpu: 2.3s wall: 2.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.40150000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X Exchange (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 25.2 - Time prior to 1st pass: 25.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -339.9013850946 -3.40D+02 1.82D-02 3.63D-02 25.5 - 1.14D-02 3.41D-02 - d= 0,ls=0.0,diis 2 -339.9146097801 -1.32D-02 5.28D-03 1.69D-03 25.8 - 5.19D-03 1.52D-03 - d= 0,ls=0.0,diis 3 -339.9158379255 -1.23D-03 1.32D-03 1.69D-04 26.1 - 6.91D-04 8.26D-05 - d= 0,ls=0.0,diis 4 -339.9159281824 -9.03D-05 7.37D-05 1.90D-07 26.4 - 1.83D-04 1.45D-06 - d= 0,ls=0.0,diis 5 -339.9159292894 -1.11D-06 5.33D-06 9.02D-10 26.7 - 1.86D-05 1.19D-08 - d= 0,ls=0.0,diis 6 -339.9159292968 -7.34D-09 5.17D-07 1.49D-11 27.0 - 3.89D-07 4.70D-12 - - - Total DFT energy = -339.915929296780 - One electron energy = -471.122018011625 - Coulomb energy = 153.008099698698 - Exchange-Corr. energy = -21.802010983853 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999987876 - - Total iterative time = 1.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.768042D+01 - MO Center= 8.0D-15, -2.5D-19, 2.1D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996569 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.777680D+00 - MO Center= 6.9D-12, 1.4D-16, 3.2D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.042942 1 P s 1 0.298624 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.889575D+00 - MO Center= -6.0D-12, -8.3D-13, 2.2D-13, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.986544 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.889575D+00 - MO Center= 1.9D-13, 8.5D-13, -1.3D-13, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.975407 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.889575D+00 - MO Center= 3.1D-13, -1.3D-14, -8.8D-14, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.983963 1 P pz 6 0.151642 1 P py - - Vector 6 Occ=1.000000D+00 E=-6.438778D-01 - MO Center= 3.5D-10, 4.5D-16, -9.4D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.610640 1 P s 4 -0.449663 1 P s - 2 0.358225 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.814468D-01 - MO Center= 8.2D-11, -1.0D-13, -3.2D-12, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.758630 1 P pz 13 -0.373323 1 P pz - 7 -0.268407 1 P pz - - Vector 8 Occ=1.000000D+00 E=-2.814468D-01 - MO Center= 8.2D-11, 5.6D-12, -1.8D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.758565 1 P py 12 -0.373291 1 P py - 6 -0.268384 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.814468D-01 - MO Center= -2.6D-10, -5.5D-12, 3.4D-12, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.758927 1 P px 11 -0.373469 1 P px - 5 -0.268512 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.478095D-01 - MO Center= 3.1D-11, 2.2D-11, -4.6D-12, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.209872 1 P py 9 1.098676 1 P py - 6 -0.269957 1 P py 13 -0.252799 1 P pz - 10 -0.229565 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.478095D-01 - MO Center= 3.1D-11, 2.9D-12, 1.4D-11, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.210003 1 P pz 10 1.098795 1 P pz - 7 -0.269986 1 P pz 12 0.252635 1 P py - 9 0.229416 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.478095D-01 - MO Center= 1.5D-09, -2.5D-11, -9.0D-12, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.235943 1 P px 8 1.122351 1 P px - 5 -0.275774 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.044359D-01 - MO Center= -1.4D-09, 8.8D-16, -3.8D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.837400 1 P s 3 1.501586 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.920996D-01 - MO Center= -8.5D-11, -4.1D-11, 2.3D-11, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.022961 1 P dyz 16 0.965667 1 P dxz - 14 -0.571888 1 P dxx 19 0.341220 1 P dzz - 17 0.230668 1 P dyy 15 -0.166281 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 6.920996D-01 - MO Center= -4.5D-11, 3.7D-11, 5.5D-12, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.396498 1 P dyz 16 -0.726366 1 P dxz - 14 0.411860 1 P dxx 19 -0.256164 1 P dzz - 17 -0.155696 1 P dyy - - Vector 16 Occ=0.000000D+00 E= 6.920996D-01 - MO Center= -1.3D-12, 3.9D-12, 3.9D-12, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.903367 1 P dyy 19 -0.820500 1 P dzz - - Vector 17 Occ=0.000000D+00 E= 6.920996D-01 - MO Center= -1.1D-10, -4.6D-12, -3.0D-12, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.710951 1 P dxy 16 0.257837 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 6.920996D-01 - MO Center= -1.3D-10, 5.0D-12, -3.0D-11, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.212441 1 P dxz 14 0.704548 1 P dxx - 19 -0.379111 1 P dzz 17 -0.325437 1 P dyy - 15 -0.194462 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.320074D+00 - MO Center= -1.4D-12, 3.3D-17, 6.8D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.888838 1 P s 14 2.589972 1 P dxx - 17 2.589972 1 P dyy 19 2.589972 1 P dzz - 2 0.631767 1 P s 1 0.204028 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.766443D+01 - MO Center= 6.2D-15, -2.1D-18, -3.9D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996615 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.758755D+00 - MO Center= 1.3D-12, -9.1D-18, 3.0D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.043091 1 P s 1 0.298546 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.861725D+00 - MO Center= 4.4D-14, -4.7D-14, 2.1D-14, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.905338 1 P py 7 -0.410127 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.861725D+00 - MO Center= 4.6D-14, 1.2D-14, 2.5D-14, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.905690 1 P pz 6 0.412419 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.861725D+00 - MO Center= -8.1D-13, 3.6D-14, -4.7D-14, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.993376 1 P px - - Vector 6 Occ=1.000000D+00 E=-4.658433D-01 - MO Center= -5.6D-10, 1.8D-16, -9.6D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.692580 1 P s 4 -0.465800 1 P s - 2 0.366217 1 P s - - Vector 7 Occ=0.000000D+00 E=-3.516036D-02 - MO Center= -4.1D-11, -1.5D-16, -7.4D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.612673 1 P pz 13 -0.517711 1 P pz - 7 -0.231132 1 P pz - - Vector 8 Occ=0.000000D+00 E=-3.516036D-02 - MO Center= -4.1D-11, 2.9D-15, -3.5D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.612673 1 P py 12 -0.517711 1 P py - 6 -0.231132 1 P py - - Vector 9 Occ=0.000000D+00 E=-3.516036D-02 - MO Center= 5.4D-10, -3.1D-15, 1.4D-15, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.616806 1 P px 11 -0.521203 1 P px - 5 -0.232691 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.520637D-01 - MO Center= -2.8D-11, -3.0D-14, 2.4D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.202194 1 P py 12 1.177212 1 P py - 6 -0.305504 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.520637D-01 - MO Center= -2.8D-11, 3.3D-16, 2.7D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.202194 1 P pz 13 1.177212 1 P pz - 7 -0.305504 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.520637D-01 - MO Center= -3.7D-09, 2.7D-14, -9.9D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.206576 1 P px 11 1.181503 1 P px - 5 -0.306618 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.741529D-01 - MO Center= 3.6D-09, 3.7D-15, 4.4D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.833392 1 P s 3 1.518017 1 P s - - Vector 14 Occ=0.000000D+00 E= 8.328090D-01 - MO Center= 6.5D-11, 1.5D-11, -6.1D-12, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.591554 1 P dxy 16 0.548043 1 P dxz - 19 -0.215818 1 P dzz 17 0.187789 1 P dyy - - Vector 15 Occ=0.000000D+00 E= 8.328090D-01 - MO Center= 6.8D-12, -1.8D-11, -1.0D-11, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.827867 1 P dzz 17 0.810842 1 P dyy - 15 -0.491728 1 P dxy 16 0.228042 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 8.328090D-01 - MO Center= 6.6D-11, 4.7D-12, 1.4D-11, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.626654 1 P dxz 15 -0.466537 1 P dxy - 17 -0.187447 1 P dyy 19 0.180986 1 P dzz - - Vector 17 Occ=0.000000D+00 E= 8.328090D-01 - MO Center= 9.2D-11, -7.0D-13, -8.1D-13, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.998047 1 P dxx 17 -0.520617 1 P dyy - 19 -0.477430 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 8.328090D-01 - MO Center= 4.3D-13, -1.4D-12, 3.2D-12, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.723423 1 P dyz - - Vector 19 Occ=0.000000D+00 E= 3.372828D+00 - MO Center= 8.6D-12, -1.0D-17, -1.5D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.875563 1 P s 14 2.590149 1 P dxx - 17 2.590149 1 P dyy 19 2.590149 1 P dzz - 2 0.626555 1 P s 1 0.202628 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 8 9 10 - overlap 1.000 1.000 0.981 0.944 0.962 1.000 0.989 0.989 0.992 0.985 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 18 18 15 14 17 19 - overlap 0.985 0.992 1.000 0.609 0.784 0.954 0.962 0.692 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7503 (Exact = 3.7500) - - - Task times cpu: 1.9s wall: 1.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 revPBE Exchange (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 27.1 - Time prior to 1st pass: 27.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.6164136634 -3.41D+02 2.36D-02 3.87D-02 27.4 - 8.80D-03 2.74D-02 - d= 0,ls=0.0,diis 2 -340.6279410307 -1.15D-02 1.12D-02 5.22D-03 27.7 - 7.16D-03 2.75D-03 - d= 0,ls=0.0,diis 3 -340.6313773501 -3.44D-03 3.15D-03 9.76D-04 27.9 - 1.83D-03 5.63D-04 - d= 0,ls=0.0,diis 4 -340.6319628468 -5.85D-04 6.52D-05 2.35D-07 28.2 - 3.68D-05 4.71D-08 - d= 0,ls=0.0,diis 5 -340.6319630402 -1.93D-07 3.31D-06 1.86D-09 28.5 - 9.43D-06 4.42D-09 - - - Total DFT energy = -340.631963040220 - One electron energy = -471.153187826222 - Coulomb energy = 153.039422730762 - Exchange-Corr. energy = -22.518197944760 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999988335 - - Total iterative time = 1.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.638320D+01 - MO Center= 4.0D-19, -3.0D-18, -2.5D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996811 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.310614D+00 - MO Center= 8.2D-17, 1.3D-16, 1.3D-16, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.041884 1 P s 1 0.297540 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.530984D+00 - MO Center= -6.6D-17, -3.0D-17, -3.6D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.917180 1 P pz 5 0.366387 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.530984D+00 - MO Center= 1.8D-17, -5.3D-17, 2.6D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.898099 1 P px 7 -0.322130 1 P pz - 6 -0.281673 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.530984D+00 - MO Center= -9.6D-17, -1.7D-16, 1.9D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.946636 1 P py 5 0.221060 1 P px - 7 -0.211431 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.158170D-01 - MO Center= 1.3D-16, 1.2D-16, -3.1D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.607151 1 P s 4 -0.441491 1 P s - 2 0.359455 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.076106D-01 - MO Center= 5.6D-17, 1.1D-16, 5.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.732986 1 P pz 13 -0.351010 1 P pz - 7 -0.260352 1 P pz 8 0.214072 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.076106D-01 - MO Center= -3.6D-16, 2.3D-17, 8.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.734834 1 P px 11 -0.351895 1 P px - 5 -0.261008 1 P px 10 -0.213747 1 P pz - - Vector 9 Occ=1.000000D+00 E=-2.076106D-01 - MO Center= -3.1D-18, -1.2D-16, -7.3D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.763510 1 P py 12 -0.365627 1 P py - 6 -0.271194 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.088335D-01 - MO Center= 1.3D-14, 4.1D-16, -8.1D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.237413 1 P px 8 1.117446 1 P px - 5 -0.275442 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.088335D-01 - MO Center= -5.2D-17, 1.6D-15, 5.9D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.185780 1 P pz 10 1.070819 1 P pz - 12 0.356556 1 P py 9 0.321988 1 P py - 7 -0.263949 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.088335D-01 - MO Center= -1.1D-16, 2.3D-15, -7.5D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.184946 1 P py 9 1.070066 1 P py - 13 -0.356571 1 P pz 10 -0.322002 1 P pz - 6 -0.263764 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.513968D-01 - MO Center= -1.3D-14, -4.7D-15, -5.3D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.839361 1 P s 3 1.507421 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.888282D-01 - MO Center= 1.4D-16, 2.4D-16, 3.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.600646 1 P dyz 15 0.644471 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 5.888282D-01 - MO Center= 2.0D-17, 3.0D-16, -3.8D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.605453 1 P dxy 18 -0.647234 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 5.888282D-01 - MO Center= -1.1D-17, -7.5D-18, 1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.723462 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 5.888282D-01 - MO Center= 2.0D-17, 3.9D-16, -2.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.980754 1 P dyy 19 -0.655008 1 P dzz - 14 -0.325746 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 5.888282D-01 - MO Center= 3.0D-16, 5.8D-17, 2.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.944019 1 P dxx 19 -0.754873 1 P dzz - 17 -0.189146 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.161597D+00 - MO Center= 1.4D-16, 3.8D-17, 5.1D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.887746 1 P s 14 2.590140 1 P dxx - 17 2.590140 1 P dyy 19 2.590140 1 P dzz - 2 0.632740 1 P s 1 0.204083 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.637223D+01 - MO Center= -6.6D-20, -1.4D-18, -1.7D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996838 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.299215D+00 - MO Center= 6.0D-17, -1.2D-16, 7.1D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.042186 1 P s 1 0.297584 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.514817D+00 - MO Center= -2.6D-17, -6.4D-19, -1.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.963847 1 P pz 6 0.244840 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.514817D+00 - MO Center= -5.3D-17, -1.3D-17, -2.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.969460 1 P px 6 0.226429 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.514817D+00 - MO Center= -4.0D-17, 1.1D-16, -1.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.938083 1 P py 7 -0.249242 1 P pz - 5 -0.221574 1 P px - - Vector 6 Occ=1.000000D+00 E=-3.873746D-01 - MO Center= -3.9D-17, 7.7D-17, -1.4D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.655264 1 P s 4 -0.469078 1 P s - 2 0.364726 1 P s - - Vector 7 Occ=0.000000D+00 E=-9.055969D-02 - MO Center= -1.1D-16, -1.4D-16, -2.7D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.529672 1 P pz 13 -0.371811 1 P pz - 9 0.331203 1 P py 8 0.238422 1 P px - 12 -0.232493 1 P py 7 -0.194953 1 P pz - 11 -0.167364 1 P px - - Vector 8 Occ=0.000000D+00 E=-9.055969D-02 - MO Center= 1.2D-16, 1.3D-17, -9.7D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.441848 1 P px 10 -0.393589 1 P pz - 9 0.311370 1 P py 11 -0.310162 1 P px - 13 0.276285 1 P pz 12 -0.218571 1 P py - 5 -0.162628 1 P px - - Vector 9 Occ=0.000000D+00 E=-9.055969D-02 - MO Center= -7.6D-17, -1.2D-17, -1.8D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.490353 1 P py 8 -0.441609 1 P px - 12 -0.344211 1 P py 11 0.309994 1 P px - 6 -0.180481 1 P py 5 0.162540 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.734126D-01 - MO Center= -1.1D-15, -3.9D-16, 3.9D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.100250 1 P px 8 1.077931 1 P px - 12 0.410958 1 P py 9 0.402622 1 P py - 5 -0.270971 1 P px 13 -0.260494 1 P pz - 10 -0.255210 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.734126D-01 - MO Center= -8.8D-16, 2.1D-15, -7.7D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.028363 1 P py 9 1.007502 1 P py - 11 -0.478927 1 P px 8 -0.469212 1 P px - 13 -0.400491 1 P pz 10 -0.392367 1 P pz - 6 -0.253267 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.734126D-01 - MO Center= 4.2D-16, 2.3D-15, 5.5D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.104103 1 P pz 10 1.081706 1 P pz - 12 0.469976 1 P py 9 0.460443 1 P py - 7 -0.271920 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.286982D-01 - MO Center= 1.4D-15, -3.7D-15, -4.9D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.832495 1 P s 3 1.544752 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.295665D-01 - MO Center= 2.3D-16, 2.2D-16, -4.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.275634 1 P dxz 18 1.163394 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 7.295665D-01 - MO Center= -1.0D-16, 3.1D-17, -1.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.271531 1 P dyz 16 -1.134604 1 P dxz - 15 0.265318 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.295665D-01 - MO Center= 1.6D-16, -3.4D-16, -6.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.709521 1 P dxy 16 0.225412 1 P dxz - 18 -0.152405 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 7.295665D-01 - MO Center= -3.9D-16, -5.2D-16, 1.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.953288 1 P dxx 17 -0.720549 1 P dyy - 19 -0.232739 1 P dzz 16 -0.185411 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 7.295665D-01 - MO Center= -7.4D-17, 1.6D-17, -9.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.971276 1 P dzz 17 -0.686919 1 P dyy - 14 -0.284357 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.234079D+00 - MO Center= -3.1D-17, 6.5D-17, 5.1D-17, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.872896 1 P s 14 2.590805 1 P dxx - 17 2.590805 1 P dyy 19 2.590805 1 P dzz - 2 0.628505 1 P s 1 0.202724 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 0.904 0.818 0.900 1.000 0.889 0.789 0.743 0.924 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 11 13 15 16 15 18 17 19 - overlap 0.987 0.925 1.000 0.678 0.947 0.711 0.810 0.803 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7504 (Exact = 3.7500) - - - Task times cpu: 1.5s wall: 1.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 RPBE Exchange (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 28.6 - Time prior to 1st pass: 28.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.6512798047 -3.41D+02 2.35D-02 3.72D-02 28.9 - 8.48D-03 2.58D-02 - d= 0,ls=0.0,diis 2 -340.6626166399 -1.13D-02 1.11D-02 5.22D-03 29.2 - 7.13D-03 2.75D-03 - d= 0,ls=0.0,diis 3 -340.6660437771 -3.43D-03 3.15D-03 9.83D-04 29.4 - 1.81D-03 5.54D-04 - d= 0,ls=0.0,diis 4 -340.6666391222 -5.95D-04 6.70D-05 2.45D-07 29.7 - 3.81D-05 4.36D-08 - d= 0,ls=0.0,diis 5 -340.6666393126 -1.90D-07 4.66D-06 2.86D-09 30.0 - 9.91D-06 5.18D-09 - - - Total DFT energy = -340.666639312632 - One electron energy = -471.146353670758 - Coulomb energy = 153.032646053400 - Exchange-Corr. energy = -22.552931695274 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999988326 - - Total iterative time = 1.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.638966D+01 - MO Center= -2.6D-18, 3.4D-18, 1.6D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996831 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.312460D+00 - MO Center= -1.3D-16, -1.3D-16, -8.5D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.042145 1 P s 1 0.297585 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.530842D+00 - MO Center= 1.1D-16, 4.5D-17, 1.9D-16, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.868998 1 P pz 5 0.397165 1 P px - 6 0.277299 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.530842D+00 - MO Center= 1.5D-17, -1.4D-17, -2.9D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.910337 1 P px 7 -0.358451 1 P pz - 6 -0.180531 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.530842D+00 - MO Center= 2.0D-18, 1.3D-16, -6.6D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.938246 1 P py 7 -0.325803 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.160789D-01 - MO Center= -7.4D-16, -8.5D-16, -1.6D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.604742 1 P s 4 -0.441089 1 P s - 2 0.358954 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.077452D-01 - MO Center= -8.8D-17, 5.3D-17, -4.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.735174 1 P pz 13 -0.352295 1 P pz - 7 -0.261053 1 P pz 9 -0.197946 1 P py - - Vector 8 Occ=1.000000D+00 E=-2.077452D-01 - MO Center= -9.8D-17, 8.8D-16, 2.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.739181 1 P py 12 -0.354215 1 P py - 6 -0.262475 1 P py 10 0.196558 1 P pz - - Vector 9 Occ=1.000000D+00 E=-2.077452D-01 - MO Center= 6.6D-16, 9.9D-18, -3.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.760992 1 P px 11 -0.364666 1 P px - 5 -0.270220 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.078297D-01 - MO Center= -1.1D-16, -2.5D-16, -1.9D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.236368 1 P pz 10 1.116656 1 P pz - 7 -0.275168 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.078297D-01 - MO Center= -1.9D-17, -3.2D-15, 2.2D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.235905 1 P py 9 1.116238 1 P py - 6 -0.275065 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.078297D-01 - MO Center= 1.6D-15, 1.6D-17, -5.4D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.236423 1 P px 8 1.116706 1 P px - 5 -0.275181 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.525628D-01 - MO Center= -1.7D-15, 2.8D-15, 1.8D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.839458 1 P s 3 1.506292 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.884829D-01 - MO Center= -1.7D-17, 4.8D-16, 1.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.710677 1 P dyz 15 -0.256382 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 5.884829D-01 - MO Center= 4.1D-16, -1.8D-17, -1.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.675965 1 P dxz 15 0.431218 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 5.884829D-01 - MO Center= 2.0D-16, 4.7D-16, -1.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.635030 1 P dxy 16 -0.435903 1 P dxz - 18 0.242332 1 P dyz 19 0.152196 1 P dzz - - Vector 17 Occ=0.000000D+00 E= 5.884829D-01 - MO Center= 1.1D-16, 6.8D-16, 4.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.872604 1 P dxx 17 -0.854719 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 5.884829D-01 - MO Center= 1.3D-16, 1.4D-16, -2.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.987756 1 P dzz 17 -0.502256 1 P dyy - 14 -0.485500 1 P dxx 15 -0.264529 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.163632D+00 - MO Center= -2.1D-17, -4.5D-17, -3.7D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.888272 1 P s 14 2.590102 1 P dxx - 17 2.590102 1 P dyy 19 2.590102 1 P dzz - 2 0.632627 1 P s 1 0.204028 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.637880D+01 - MO Center= -2.3D-19, -1.8D-18, -1.4D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996859 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.301454D+00 - MO Center= 4.2D-17, -7.7D-17, -1.8D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.042394 1 P s 1 0.297610 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.514927D+00 - MO Center= -5.8D-17, 6.3D-18, 1.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.772432 1 P px 7 -0.600998 1 P pz - 6 0.182890 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.514927D+00 - MO Center= -4.7D-17, -7.1D-18, -1.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.612226 1 P py 5 0.567300 1 P px - 7 0.542815 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.514927D+00 - MO Center= -1.0D-17, 2.5D-17, 6.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.763563 1 P py 7 0.579181 1 P pz - 5 0.269848 1 P px - - Vector 6 Occ=1.000000D+00 E=-3.866577D-01 - MO Center= -6.6D-17, -1.7D-16, -9.8D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.651412 1 P s 4 -0.472948 1 P s - 2 0.364332 1 P s - - Vector 7 Occ=0.000000D+00 E=-9.099062D-02 - MO Center= 9.7D-18, -5.8D-17, 6.2D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.544385 1 P pz 13 -0.393749 1 P pz - 8 0.363073 1 P px 11 -0.262607 1 P px - 7 -0.201094 1 P pz - - Vector 8 Occ=0.000000D+00 E=-9.099062D-02 - MO Center= -1.4D-16, 2.1D-16, -1.8D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.651007 1 P py 12 -0.470868 1 P py - 6 -0.240480 1 P py - - Vector 9 Occ=0.000000D+00 E=-9.099062D-02 - MO Center= -5.0D-16, 2.5D-16, 1.9D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.541636 1 P px 11 -0.391761 1 P px - 10 -0.372115 1 P pz 13 0.269148 1 P pz - 5 -0.200079 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.717379D-01 - MO Center= -2.3D-15, -4.8D-16, -3.9D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.159708 1 P px 8 1.143752 1 P px - 5 -0.287964 1 P px 12 0.237750 1 P py - 9 0.234479 1 P py 13 0.194818 1 P pz - 10 0.192137 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.717379D-01 - MO Center= 2.9D-16, -2.3D-16, -2.5D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.172759 1 P pz 10 1.156623 1 P pz - 7 -0.291205 1 P pz 11 -0.221936 1 P px - 8 -0.218882 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.717379D-01 - MO Center= 8.1D-16, -5.1D-15, 6.9D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.169655 1 P py 9 1.153562 1 P py - 6 -0.290434 1 P py 11 -0.212658 1 P px - 8 -0.209732 1 P px 13 -0.161505 1 P pz - 10 -0.159283 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.246396D-01 - MO Center= 7.0D-16, 5.9D-15, 1.9D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.831514 1 P s 3 1.540215 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.306093D-01 - MO Center= 2.7D-16, -6.8D-16, -2.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.354139 1 P dxy 18 -0.878789 1 P dyz - 16 0.625497 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 7.306093D-01 - MO Center= 1.8D-16, -2.6D-17, 3.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.335390 1 P dyz 15 1.037120 1 P dxy - 16 -0.360122 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 7.306093D-01 - MO Center= 1.2D-16, -1.5D-16, 3.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.381596 1 P dxz 18 0.513636 1 P dyz - 17 -0.461694 1 P dyy 14 0.399992 1 P dxx - 15 -0.271010 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 7.306093D-01 - MO Center= 5.6D-16, 2.7D-16, -5.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.810754 1 P dxx 16 -0.733866 1 P dxz - 17 -0.680296 1 P dyy 18 -0.413738 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 7.306093D-01 - MO Center= 7.6D-17, 3.6D-17, -1.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.989508 1 P dzz 17 -0.565799 1 P dyy - 14 -0.423710 1 P dxx 16 -0.178037 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.234353D+00 - MO Center= -1.0D-17, -3.9D-17, -3.5D-18, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.874507 1 P s 14 2.590681 1 P dxx - 17 2.590681 1 P dyy 19 2.590681 1 P dzz - 2 0.628389 1 P s 1 0.202729 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 8 9 11 - overlap 1.000 1.000 0.830 0.894 0.725 1.000 0.809 0.929 0.871 0.971 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 10 13 15 16 15 17 18 19 - overlap 0.982 0.964 1.000 0.674 0.743 0.729 0.865 0.976 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 1.5s wall: 1.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PKZB Exchange (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 30.1 - Time prior to 1st pass: 30.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.2597229840 -3.40D+02 2.25D-02 3.46D-02 30.5 - 4.31D-03 2.00D-02 - d= 0,ls=0.0,diis 2 -340.2716759572 -1.20D-02 8.78D-03 3.27D-03 30.8 - 5.85D-03 2.10D-03 - d= 0,ls=0.0,diis 3 -340.2740408089 -2.36D-03 2.62D-03 6.42D-04 31.2 - 1.19D-03 3.24D-04 - d= 0,ls=0.0,diis 4 -340.2744173659 -3.77D-04 5.63D-05 1.90D-07 31.5 - 1.62D-04 1.11D-06 - d= 0,ls=0.0,diis 5 -340.2744180523 -6.86D-07 3.96D-06 3.39D-09 31.9 - 2.27D-05 2.20D-08 - d= 0,ls=0.0,diis 6 -340.2744180638 -1.15D-08 1.55D-07 3.89D-12 32.2 - 3.56D-07 9.98D-12 - - - Total DFT energy = -340.274418063808 - One electron energy = -471.086587602313 - Coulomb energy = 152.970265659769 - Exchange-Corr. energy = -22.158096121264 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999988576 - - Total iterative time = 2.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.633526D+01 - MO Center= -4.9D-18, -5.1D-18, -3.3D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996780 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.322927D+00 - MO Center= -4.3D-18, 8.1D-17, -8.6D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.043297 1 P s 1 0.298107 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.520521D+00 - MO Center= -1.9D-17, -4.7D-17, 5.1D-18, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.808522 1 P py 7 0.449958 1 P pz - 5 0.365860 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.520521D+00 - MO Center= 6.4D-17, -1.1D-16, 1.6D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.604143 1 P px 6 -0.575216 1 P py - 7 0.542368 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.520521D+00 - MO Center= -3.4D-17, -5.5D-17, 3.0D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.700844 1 P px 7 -0.702424 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.178235D-01 - MO Center= -1.8D-16, -3.9D-16, 5.8D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.574049 1 P s 4 -0.451172 1 P s - 2 0.354955 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.071926D-01 - MO Center= 7.8D-17, -1.2D-17, -3.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.758529 1 P pz 13 -0.358359 1 P pz - 7 -0.268813 1 P pz - - Vector 8 Occ=1.000000D+00 E=-2.071926D-01 - MO Center= -2.9D-16, 1.5D-16, -2.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.711850 1 P px 11 -0.336307 1 P px - 9 -0.263348 1 P py 5 -0.252271 1 P px - - Vector 9 Occ=1.000000D+00 E=-2.071926D-01 - MO Center= 3.0D-16, 6.3D-16, -3.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.718840 1 P py 12 -0.339609 1 P py - 8 0.270466 1 P px 6 -0.254748 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.269014D-01 - MO Center= 1.3D-16, 1.2D-16, 3.7D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.237415 1 P pz 10 1.114401 1 P pz - 7 -0.274127 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.269014D-01 - MO Center= 7.7D-16, 2.1D-16, -1.6D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.165060 1 P px 8 1.049239 1 P px - 12 0.418856 1 P py 9 0.377217 1 P py - 5 -0.258098 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.269014D-01 - MO Center= 1.7D-15, -5.2D-15, 2.3D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.164979 1 P py 9 1.049166 1 P py - 11 -0.420704 1 P px 8 -0.378881 1 P px - 6 -0.258080 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.671080D-01 - MO Center= -2.7D-15, 4.5D-15, -4.0D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.837016 1 P s 3 1.501821 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.944182D-01 - MO Center= 1.8D-17, 1.8D-16, 1.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.726470 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 5.944182D-01 - MO Center= 1.2D-16, 7.7D-17, -1.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.383686 1 P dxz 15 -1.041347 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 5.944182D-01 - MO Center= 2.7D-16, 2.6D-16, 1.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.380401 1 P dxy 16 1.036331 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 5.944182D-01 - MO Center= 9.7D-18, 2.6D-17, -4.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.956863 1 P dzz 17 -0.728414 1 P dyy - 14 -0.228448 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 5.944182D-01 - MO Center= -2.6D-16, 1.4D-16, 1.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.973488 1 P dxx 17 -0.684487 1 P dyy - 19 -0.289001 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.212402D+00 - MO Center= 1.0D-16, -3.6D-17, 8.4D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.892430 1 P s 14 2.589802 1 P dxx - 17 2.589802 1 P dyy 19 2.589802 1 P dzz - 2 0.632967 1 P s 1 0.204193 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.632407D+01 - MO Center= -1.3D-18, -3.6D-18, -3.1D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996815 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.315434D+00 - MO Center= 1.2D-16, -4.1D-17, 1.2D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.043267 1 P s 1 0.298028 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.505095D+00 - MO Center= -4.2D-17, 2.4D-17, -5.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.969363 1 P pz 5 0.226697 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.505095D+00 - MO Center= -1.9D-16, 4.4D-17, 7.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.915147 1 P px 6 -0.333922 1 P py - 7 -0.206300 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.505095D+00 - MO Center= 1.9D-17, -7.3D-17, 2.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.937845 1 P py 5 0.320425 1 P px - - Vector 6 Occ=1.000000D+00 E=-3.813767D-01 - MO Center= 2.1D-16, 1.7D-17, 5.6D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.584265 1 P s 4 -0.489888 1 P s - 2 0.357055 1 P s - - Vector 7 Occ=0.000000D+00 E=-8.356302D-02 - MO Center= -1.2D-16, -1.3D-17, -2.3D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.652220 1 P pz 13 -0.474883 1 P pz - 7 -0.240985 1 P pz - - Vector 8 Occ=0.000000D+00 E=-8.356302D-02 - MO Center= -3.3D-16, -2.3D-17, 2.3D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.649098 1 P px 11 -0.472610 1 P px - 5 -0.239832 1 P px - - Vector 9 Occ=0.000000D+00 E=-8.356302D-02 - MO Center= -1.2D-17, 1.2D-16, -1.2D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.653204 1 P py 12 -0.475600 1 P py - 6 -0.241349 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.894762D-01 - MO Center= -3.3D-16, 2.5D-16, 3.8D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.194385 1 P pz 10 1.179694 1 P pz - 7 -0.296824 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.894762D-01 - MO Center= -9.3D-16, -4.5D-16, -1.9D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.050538 1 P px 8 1.037617 1 P px - 12 0.576709 1 P py 9 0.569615 1 P py - 5 -0.261076 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.894762D-01 - MO Center= 9.8D-16, -2.0D-15, 9.4D-17, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.048991 1 P py 9 1.036088 1 P py - 11 -0.572348 1 P px 8 -0.565308 1 P px - 6 -0.260691 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.577573D-01 - MO Center= -1.1D-16, 2.4D-15, -3.8D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.827082 1 P s 3 1.519409 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.485803D-01 - MO Center= 9.5D-19, -8.0D-19, 1.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.727398 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 7.485803D-01 - MO Center= 3.4D-16, 2.1D-17, 1.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.719749 1 P dxz 15 0.168499 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.485803D-01 - MO Center= -8.5D-18, 1.4D-16, -1.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.720685 1 P dxy 16 -0.162518 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 7.485803D-01 - MO Center= 8.9D-18, -7.2D-18, -2.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.966764 1 P dyy 19 -0.700816 1 P dzz - 14 -0.265948 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 7.485803D-01 - MO Center= 1.0D-18, 4.7D-17, -2.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.962501 1 P dxx 19 -0.713201 1 P dzz - 17 -0.249301 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.304421D+00 - MO Center= 5.5D-17, -2.4D-17, 3.6D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.886935 1 P s 14 2.590093 1 P dxx - 17 2.590093 1 P dyy 19 2.590093 1 P dzz - 2 0.631146 1 P s 1 0.203691 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 8 9 10 - overlap 1.000 1.000 0.840 0.656 0.769 1.000 0.951 0.850 0.883 0.991 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 14 15 16 17 18 19 - overlap 0.980 0.983 1.000 0.992 0.734 0.739 0.876 0.876 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 2.2s wall: 2.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 TPSS Exchange (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 32.3 - Time prior to 1st pass: 32.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.6934835194 -3.41D+02 2.31D-02 3.15D-02 32.7 - 7.28D-03 1.76D-02 - d= 0,ls=0.0,diis 2 -340.7053431202 -1.19D-02 9.52D-03 4.28D-03 33.1 - 6.35D-03 2.52D-03 - d= 0,ls=0.0,diis 3 -340.7084035189 -3.06D-03 2.36D-03 5.39D-04 33.5 - 1.25D-03 3.19D-04 - d= 0,ls=0.0,diis 4 -340.7087076762 -3.04D-04 5.97D-05 1.55D-07 33.9 - 1.01D-04 3.85D-07 - d= 0,ls=0.0,diis 5 -340.7087080801 -4.04D-07 2.05D-06 1.49D-09 34.3 - 1.38D-05 7.84D-09 - d= 0,ls=0.0,diis 6 -340.7087080852 -5.07D-09 5.05D-08 2.30D-13 34.7 - 3.69D-08 1.56D-13 - - - Total DFT energy = -340.708708085191 - One electron energy = -471.177778742637 - Coulomb energy = 153.068548860730 - Exchange-Corr. energy = -22.599478203284 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999988519 - - Total iterative time = 2.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.665420D+01 - MO Center= -6.0D-19, -4.8D-18, -2.3D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996984 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.366718D+00 - MO Center= -3.2D-17, 3.6D-17, 1.0D-16, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.043063 1 P s 1 0.297582 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.553847D+00 - MO Center= 1.9D-17, 6.9D-18, -2.3D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.961956 1 P pz 6 -0.231665 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.553847D+00 - MO Center= 8.1D-18, 4.9D-18, -2.5D-18, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.989292 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.553847D+00 - MO Center= -3.3D-17, -1.0D-16, -3.9D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.967441 1 P py 7 0.231046 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.294550D-01 - MO Center= -8.7D-16, -5.7D-16, -6.3D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.603462 1 P s 4 -0.446318 1 P s - 2 0.358200 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.131963D-01 - MO Center= -3.3D-16, -3.0D-16, 1.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.599183 1 P pz 9 -0.464120 1 P py - 13 -0.283848 1 P pz 12 0.219866 1 P py - 7 -0.212722 1 P pz 6 0.164772 1 P py - - Vector 8 Occ=1.000000D+00 E=-2.131963D-01 - MO Center= -2.9D-17, 3.0D-16, 2.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.578123 1 P py 10 0.480218 1 P pz - 12 -0.273872 1 P py 13 -0.227492 1 P pz - 6 -0.205245 1 P py 7 -0.170487 1 P pz - 8 0.157478 1 P px - - Vector 9 Occ=1.000000D+00 E=-2.131963D-01 - MO Center= 6.6D-16, -3.4D-16, -1.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.741369 1 P px 11 -0.351206 1 P px - 5 -0.263201 1 P px 9 -0.200001 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.172156D-01 - MO Center= -2.5D-16, -5.6D-15, 2.4D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.138279 1 P py 9 1.025677 1 P py - 13 -0.489418 1 P pz 10 -0.441003 1 P pz - 6 -0.252590 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.172156D-01 - MO Center= -4.0D-16, -3.0D-15, -6.8D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.138111 1 P pz 10 1.025525 1 P pz - 12 0.489155 1 P py 9 0.440766 1 P py - 7 -0.252553 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.172156D-01 - MO Center= -1.0D-14, 4.8D-17, 1.6D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.238750 1 P px 8 1.116209 1 P px - 5 -0.274885 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.633556D-01 - MO Center= 1.1D-14, 8.4D-15, 4.2D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.838187 1 P s 3 1.512790 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.052459D-01 - MO Center= 6.4D-16, 4.1D-16, 3.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.224564 1 P dxy 16 1.217368 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 6.052459D-01 - MO Center= -2.9D-17, 2.9D-16, 5.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.725849 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 6.052459D-01 - MO Center= 3.8D-16, 8.5D-17, -1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.224378 1 P dxy 16 -1.221722 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 6.052459D-01 - MO Center= 5.0D-17, 2.3D-16, 3.8D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.937755 1 P dxx 17 -0.768930 1 P dyy - 19 -0.168825 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 6.052459D-01 - MO Center= 2.1D-17, 1.5D-16, 1.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.984270 1 P dzz 17 -0.637026 1 P dyy - 14 -0.347244 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.206982D+00 - MO Center= -1.7D-17, 1.9D-17, -2.0D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.886697 1 P s 14 2.590204 1 P dxx - 17 2.590204 1 P dyy 19 2.590204 1 P dzz - 2 0.631481 1 P s 1 0.203441 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.664187D+01 - MO Center= 4.1D-19, -1.5D-18, -9.3D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997011 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.354960D+00 - MO Center= -1.1D-16, -2.6D-16, -1.0D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.043557 1 P s 1 0.297689 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.536713D+00 - MO Center= -5.7D-17, 5.5D-17, 6.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.763670 1 P pz 5 -0.561688 1 P px - 6 0.304592 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.536713D+00 - MO Center= 4.9D-17, 1.7D-16, 3.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.947332 1 P py 7 -0.223219 1 P pz - 5 0.210232 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.536713D+00 - MO Center= 1.1D-16, -3.0D-17, 1.5D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.794841 1 P px 7 0.598701 1 P pz - - Vector 6 Occ=1.000000D+00 E=-3.899649D-01 - MO Center= -3.0D-15, -3.0D-15, -2.9D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.637225 1 P s 4 -0.473426 1 P s - 2 0.361720 1 P s - - Vector 7 Occ=0.000000D+00 E=-8.870713D-02 - MO Center= -8.9D-16, 2.3D-15, 1.2D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.654792 1 P py 12 -0.454162 1 P py - 6 -0.240476 1 P py - - Vector 8 Occ=0.000000D+00 E=-8.870713D-02 - MO Center= -3.8D-16, -2.7D-16, -6.4D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.519477 1 P pz 8 -0.398820 1 P px - 13 -0.360308 1 P pz 11 0.276620 1 P px - 7 -0.190781 1 P pz 9 -0.150175 1 P py - - Vector 9 Occ=0.000000D+00 E=-8.870713D-02 - MO Center= 2.8D-15, -4.4D-16, 2.1D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.531085 1 P px 10 0.411405 1 P pz - 11 -0.368359 1 P px 13 -0.285349 1 P pz - 5 -0.195044 1 P px 7 -0.151091 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.838581D-01 - MO Center= -8.8D-16, -6.8D-15, -7.3D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.195750 1 P py 9 1.168397 1 P py - 6 -0.293217 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.838581D-01 - MO Center= -9.4D-16, 5.7D-16, -8.1D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.193961 1 P pz 10 1.166648 1 P pz - 7 -0.292779 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.838581D-01 - MO Center= -1.1D-14, 4.9D-16, 6.5D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.193785 1 P px 8 1.166476 1 P px - 5 -0.292735 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.416560D-01 - MO Center= 1.1D-14, 4.9D-15, 6.7D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.831403 1 P s 3 1.531146 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.442363D-01 - MO Center= 7.8D-16, 5.6D-16, 1.2D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.506322 1 P dxz 18 0.822396 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 7.442363D-01 - MO Center= 5.1D-17, -2.8D-17, 3.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.514874 1 P dyz 16 -0.784512 1 P dxz - 15 0.152573 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.442363D-01 - MO Center= 5.8D-16, 8.1D-16, 4.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.710201 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 7.442363D-01 - MO Center= 5.7D-16, 6.4D-17, 9.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.873005 1 P dzz 14 0.848052 1 P dxx - 16 0.167606 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 7.442363D-01 - MO Center= 4.2D-16, 5.3D-16, 2.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.978477 1 P dyy 14 -0.500450 1 P dxx - 19 -0.478027 1 P dzz 16 -0.269109 1 P dxz - 15 0.214144 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.272586D+00 - MO Center= -2.6D-17, 5.0D-17, 3.7D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.878380 1 P s 14 2.590485 1 P dxx - 17 2.590485 1 P dyy 19 2.590485 1 P dzz - 2 0.628152 1 P s 1 0.202512 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 5 4 6 8 7 9 10 - overlap 1.000 1.000 0.672 0.730 0.877 1.000 0.831 0.803 0.754 0.878 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 16 15 16 18 17 19 - overlap 0.875 0.990 1.000 0.737 0.908 0.654 0.763 0.774 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7503 (Exact = 3.7500) - - - Task times cpu: 2.5s wall: 2.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M05 Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 34.8 - Time prior to 1st pass: 34.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.6399307727 -3.41D+02 2.57D-02 4.55D-02 35.1 - 8.04D-03 2.17D-02 - d= 0,ls=0.0,diis 2 -340.6517497942 -1.18D-02 1.36D-02 6.99D-03 35.5 - 7.21D-03 3.27D-03 - d= 0,ls=0.0,diis 3 -340.6557862493 -4.04D-03 4.06D-03 1.68D-03 35.8 - 2.47D-03 1.06D-03 - d= 0,ls=0.0,diis 4 -340.6568636808 -1.08D-03 1.55D-04 1.49D-06 36.2 - 1.21D-04 1.03D-06 - d= 0,ls=0.0,diis 5 -340.6568651675 -1.49D-06 9.93D-06 7.57D-09 36.5 - 1.39D-05 1.85D-08 - d= 0,ls=0.0,diis 6 -340.6568651757 -8.25D-09 1.39D-06 1.11D-10 36.9 - 2.51D-06 3.56D-10 - - - Total DFT energy = -340.656865175737 - One electron energy = -471.208265010277 - Coulomb energy = 153.096649561201 - Exchange-Corr. energy = -22.545249726661 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999988395 - - Total iterative time = 2.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.609012D+01 - MO Center= 3.1D-18, -2.5D-18, 2.5D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996992 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.272453D+00 - MO Center= 6.8D-16, 5.7D-16, 3.0D-16, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.040474 1 P s 1 0.296644 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.488990D+00 - MO Center= -2.0D-16, 1.8D-16, -2.4D-16, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.675226 1 P pz 5 0.537610 1 P px - 6 -0.492860 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.488990D+00 - MO Center= -6.0D-16, -5.6D-16, 1.6D-16, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.723358 1 P px 6 0.676678 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.488990D+00 - MO Center= 7.2D-17, -1.6D-16, -1.9D-16, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.724713 1 P pz 6 0.535781 1 P py - 5 -0.419040 1 P px - - Vector 6 Occ=1.000000D+00 E=-4.999380D-01 - MO Center= 1.2D-14, 1.2D-14, 1.2D-14, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.657412 1 P s 4 -0.430407 1 P s - 2 0.364827 1 P s - - Vector 7 Occ=1.000000D+00 E=-1.987938D-01 - MO Center= -9.6D-15, -2.1D-15, 2.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.724939 1 P px 11 -0.345620 1 P px - 5 -0.258808 1 P px 9 0.236375 1 P py - - Vector 8 Occ=1.000000D+00 E=-1.987938D-01 - MO Center= -1.9D-16, 3.3D-15, -6.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.727291 1 P pz 13 -0.346741 1 P pz - 7 -0.259647 1 P pz 9 -0.196056 1 P py - - Vector 9 Occ=1.000000D+00 E=-1.987938D-01 - MO Center= 4.0D-15, -7.3D-15, -1.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.702174 1 P py 12 -0.334767 1 P py - 6 -0.250680 1 P py 10 0.229036 1 P pz - 8 -0.204582 1 P px - - Vector 10 Occ=0.000000D+00 E= 1.975887D-01 - MO Center= 3.1D-14, 3.3D-15, -1.4D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.119544 1 P px 8 1.010061 1 P px - 13 -0.517042 1 P pz 10 -0.466479 1 P pz - 5 -0.250564 1 P px - - Vector 11 Occ=0.000000D+00 E= 1.975887D-01 - MO Center= 1.8D-14, 6.1D-14, 5.1D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.927989 1 P py 9 0.837239 1 P py - 13 0.777007 1 P pz 10 0.701021 1 P pz - 11 0.263009 1 P px 8 0.237289 1 P px - 6 -0.207692 1 P py 7 -0.173901 1 P pz - - Vector 12 Occ=0.000000D+00 E= 1.975887D-01 - MO Center= 6.7D-15, -1.1D-14, 1.2D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.812124 1 P py 13 -0.814252 1 P pz - 9 0.732704 1 P py 10 -0.734624 1 P pz - 11 -0.459920 1 P px 8 -0.414943 1 P px - 6 -0.181761 1 P py 7 0.182237 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.411706D-01 - MO Center= -5.6D-14, -5.5D-14, -5.0D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.841813 1 P s 3 1.562771 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.688843D-01 - MO Center= -1.2D-15, 1.1D-16, -1.4D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.694687 1 P dxz 18 -0.321140 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 5.688843D-01 - MO Center= -9.6D-16, -1.3D-15, -1.8D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.529102 1 P dyz 15 0.778408 1 P dxy - 16 0.231200 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 5.688843D-01 - MO Center= -1.2D-15, -8.9D-16, 6.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.541962 1 P dxy 18 -0.745072 1 P dyz - 16 -0.252255 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 5.688843D-01 - MO Center= -2.3D-16, -2.3D-15, -1.5D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.950052 1 P dyy 19 -0.740058 1 P dzz - 14 -0.209994 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 5.688843D-01 - MO Center= -2.1D-15, -1.1D-16, -9.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.976722 1 P dxx 19 -0.671037 1 P dzz - 17 -0.305686 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.082073D+00 - MO Center= -1.2D-16, -1.0D-16, -2.9D-16, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.867942 1 P s 14 2.591455 1 P dxx - 17 2.591455 1 P dyy 19 2.591455 1 P dzz - 2 0.631533 1 P s 1 0.202963 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.608518D+01 - MO Center= 3.5D-18, -3.7D-19, 2.4D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996995 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.254858D+00 - MO Center= 8.7D-16, 7.5D-16, 7.6D-16, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.042320 1 P s 1 0.297265 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.472338D+00 - MO Center= -1.9D-16, -2.8D-18, 2.2D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.775226 1 P px 7 -0.598951 1 P pz - 6 0.176844 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.472338D+00 - MO Center= -5.0D-16, 1.7D-16, -5.6D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.754730 1 P pz 5 0.623956 1 P px - 6 -0.179032 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.472338D+00 - MO Center= 7.4D-17, -6.5D-16, -1.1D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.963154 1 P py 7 0.250262 1 P pz - - Vector 6 Occ=1.000000D+00 E=-3.769024D-01 - MO Center= 4.5D-14, 4.5D-14, 4.5D-14, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.659594 1 P s 4 -0.459706 1 P s - 2 0.363744 1 P s - - Vector 7 Occ=0.000000D+00 E=-9.425918D-02 - MO Center= 2.9D-16, 1.0D-14, 7.5D-15, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.527373 1 P px 11 -0.420817 1 P px - 9 -0.336824 1 P py 12 0.268769 1 P py - 5 -0.197483 1 P px - - Vector 8 Occ=0.000000D+00 E=-9.425918D-02 - MO Center= -3.3D-14, -5.1D-14, -5.5D-15, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.516907 1 P py 12 -0.412466 1 P py - 8 0.349569 1 P px 11 -0.278939 1 P px - 6 -0.193564 1 P py - - Vector 9 Occ=0.000000D+00 E=-9.425918D-02 - MO Center= 5.2D-15, 1.5D-14, -2.9D-14, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.616586 1 P pz 13 -0.492004 1 P pz - 7 -0.230890 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.421820D-01 - MO Center= 5.2D-14, 1.8D-13, -1.2D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.149553 1 P py 12 1.140283 1 P py - 8 0.320323 1 P px 11 0.317740 1 P px - 6 -0.291618 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.421820D-01 - MO Center= 1.5D-13, -3.1D-14, 4.7D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.115007 1 P px 11 1.106015 1 P px - 10 0.337938 1 P pz 13 0.335213 1 P pz - 5 -0.282855 1 P px 9 -0.279327 1 P py - 12 -0.277074 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.421820D-01 - MO Center= -3.0D-14, 2.6D-14, 1.3D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.144498 1 P pz 13 1.135269 1 P pz - 8 -0.299363 1 P px 11 -0.296949 1 P px - 7 -0.290336 1 P pz 9 0.189661 1 P py - 12 0.188131 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.830370D-01 - MO Center= -1.5D-13, -1.5D-13, -1.5D-13, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.834916 1 P s 3 1.518098 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.871713D-01 - MO Center= -8.9D-15, -9.0D-15, -1.1D-14, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.346035 1 P dxz 15 1.079780 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 6.871713D-01 - MO Center= -9.5D-15, -3.2D-15, 1.7D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.268717 1 P dxy 16 -1.071695 1 P dxz - 18 -0.485100 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 6.871713D-01 - MO Center= -2.5D-15, -9.1D-15, -1.2D-14, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.656016 1 P dyz 15 0.468834 1 P dxy - 16 -0.192623 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 6.871713D-01 - MO Center= 4.7D-16, -1.1D-14, -1.1D-14, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.884551 1 P dyy 19 -0.845178 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 6.871713D-01 - MO Center= -1.5D-14, -3.4D-15, -3.8D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.998537 1 P dxx 19 -0.534393 1 P dzz - 17 -0.464143 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.157744D+00 - MO Center= 1.4D-17, -9.8D-17, -5.9D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.879366 1 P s 14 2.590323 1 P dxx - 17 2.590323 1 P dyy 19 2.590323 1 P dzz - 2 0.629307 1 P s 1 0.203020 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 8 9 7 11 - overlap 1.000 1.000 0.943 0.737 0.716 1.000 0.752 0.981 0.750 0.697 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 11 13 14 16 15 17 18 19 - overlap 0.715 0.679 1.000 0.821 0.951 0.861 0.982 0.983 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7503 (Exact = 3.7500) - - - Task times cpu: 2.2s wall: 2.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M05-2X Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 37.0 - Time prior to 1st pass: 37.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.3813414923 -3.40D+02 2.46D-02 9.22D-02 37.3 - 1.19D-02 8.27D-02 - d= 0,ls=0.0,diis 2 -340.3930530831 -1.17D-02 1.71D-02 7.89D-03 37.7 - 7.42D-03 2.89D-03 - d= 0,ls=0.0,diis 3 -340.3959110752 -2.86D-03 7.05D-03 4.60D-03 38.0 - 3.23D-03 1.95D-03 - d= 0,ls=0.0,diis 4 -340.3988480193 -2.94D-03 1.05D-04 1.52D-06 38.4 - 6.29D-05 1.27D-06 - d= 0,ls=0.0,diis 5 -340.3988485958 -5.77D-07 2.09D-05 3.43D-08 38.7 - 8.39D-06 1.22D-08 - d= 0,ls=0.0,diis 6 -340.3988486154 -1.97D-08 3.24D-07 8.38D-12 39.1 - 1.34D-07 6.20D-12 - - - Total DFT energy = -340.398848615438 - One electron energy = -470.758148034223 - Coulomb energy = 152.600638139116 - Exchange-Corr. energy = -22.241338720331 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999987064 - - Total iterative time = 2.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.581819D+01 - MO Center= 1.0D-18, 4.2D-19, -2.2D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996859 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.011911D+00 - MO Center= 1.4D-18, 1.6D-17, 2.1D-16, r^2= 9.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.033203 1 P s 1 0.294302 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.397167D+00 - MO Center= -3.4D-17, 3.5D-17, -5.7D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.865365 1 P py 7 -0.397689 1 P pz - 5 -0.288206 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.397167D+00 - MO Center= 1.3D-16, -4.6D-17, -1.7D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.865187 1 P pz 5 -0.418056 1 P px - 6 0.258376 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.397167D+00 - MO Center= -1.6D-16, -6.9D-17, 2.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.855712 1 P px 6 0.417686 1 P py - 7 0.288742 1 P pz - - Vector 6 Occ=1.000000D+00 E=-4.403583D-01 - MO Center= 6.5D-15, 6.7D-15, 6.9D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.656109 1 P s 4 -0.444941 1 P s - 2 0.370506 1 P s - - Vector 7 Occ=1.000000D+00 E=-1.782792D-01 - MO Center= 1.1D-15, -5.7D-15, -1.5D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.738489 1 P py 12 -0.380458 1 P py - 6 -0.263107 1 P py - - Vector 8 Occ=1.000000D+00 E=-1.782792D-01 - MO Center= 1.5D-15, 1.3D-15, -2.4D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.712183 1 P pz 13 -0.366906 1 P pz - 7 -0.253735 1 P pz 8 -0.199387 1 P px - - Vector 9 Occ=1.000000D+00 E=-1.782792D-01 - MO Center= -6.7D-15, 4.0D-16, -1.4D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.717781 1 P px 11 -0.369790 1 P px - 5 -0.255729 1 P px 10 0.207299 1 P pz - - Vector 10 Occ=0.000000D+00 E= 1.734324D-01 - MO Center= 1.0D-15, -5.3D-14, 9.3D-15, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.212429 1 P py 9 1.111405 1 P py - 6 -0.275511 1 P py 13 -0.219276 1 P pz - 10 -0.201005 1 P pz - - Vector 11 Occ=0.000000D+00 E= 1.734324D-01 - MO Center= 5.0D-15, -1.4D-14, -7.8D-14, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.210399 1 P pz 10 1.109545 1 P pz - 7 -0.275050 1 P pz 12 0.216785 1 P py - 9 0.198721 1 P py - - Vector 12 Occ=0.000000D+00 E= 1.734324D-01 - MO Center= -8.7D-14, -3.4D-15, -5.7D-15, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.229272 1 P px 8 1.126845 1 P px - 5 -0.279338 1 P px - - Vector 13 Occ=0.000000D+00 E= 1.984250D-01 - MO Center= 7.9D-14, 6.9D-14, 7.3D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.838433 1 P s 3 1.549696 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.175455D-01 - MO Center= -9.7D-17, -4.7D-16, -4.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.677957 1 P dyz 16 0.393112 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 5.175455D-01 - MO Center= 5.3D-18, -1.0D-16, -2.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.554771 1 P dxz 19 -0.369157 1 P dzz - 18 -0.292628 1 P dyz 15 0.291108 1 P dxy - 14 0.214086 1 P dxx 17 0.155071 1 P dyy - - Vector 16 Occ=0.000000D+00 E= 5.175455D-01 - MO Center= 1.2D-16, -8.7D-17, -1.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.852692 1 P dzz 15 0.680881 1 P dxy - 14 -0.585371 1 P dxx 16 0.448815 1 P dxz - 17 -0.267321 1 P dyy 18 -0.229255 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 5.175455D-01 - MO Center= -4.0D-16, -1.9D-17, -1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.564956 1 P dxy 16 -0.471871 1 P dxz - 19 -0.299549 1 P dzz 14 0.212166 1 P dxx - 18 0.208543 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 5.175455D-01 - MO Center= -7.2D-17, -3.0D-16, -3.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.945701 1 P dyy 14 -0.751287 1 P dxx - 19 -0.194415 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.013760D+00 - MO Center= -4.2D-17, -5.4D-17, -1.5D-17, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.871457 1 P s 14 2.591143 1 P dxx - 17 2.591143 1 P dyy 19 2.591143 1 P dzz - 2 0.639596 1 P s 1 0.205883 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.580279D+01 - MO Center= 5.4D-19, -1.3D-18, -3.5D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996945 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.005630D+00 - MO Center= 1.6D-16, 9.2D-17, 1.3D-16, r^2= 9.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.032674 1 P s 1 0.293994 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.383012D+00 - MO Center= -1.9D-17, -2.3D-17, 1.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.749050 1 P pz 5 -0.542455 1 P px - 6 -0.367268 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.383012D+00 - MO Center= -1.3D-16, -2.1D-17, -7.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.655064 1 P pz 5 0.615211 1 P px - 6 0.427348 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.383012D+00 - MO Center= -5.5D-17, -5.1D-18, 2.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.820187 1 P py 5 -0.563452 1 P px - - Vector 6 Occ=1.000000D+00 E=-3.909732D-01 - MO Center= -4.2D-14, -4.1D-14, -4.2D-14, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.592850 1 P s 4 -0.459866 1 P s - 2 0.365061 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.176567D-01 - MO Center= -1.2D-14, 2.6D-14, -6.2D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.642873 1 P py 12 -0.467588 1 P py - 6 -0.238547 1 P py - - Vector 8 Occ=0.000000D+00 E=-1.176567D-01 - MO Center= 4.4D-14, 6.5D-15, 4.0D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.477033 1 P px 10 0.439598 1 P pz - 11 -0.346966 1 P px 13 -0.319738 1 P pz - 5 -0.177010 1 P px 7 -0.163119 1 P pz - - Vector 9 Occ=0.000000D+00 E=-1.176567D-01 - MO Center= -4.5D-15, -5.3D-15, -6.9D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.490670 1 P pz 8 -0.431149 1 P px - 13 -0.356885 1 P pz 11 0.313593 1 P px - 7 -0.182070 1 P pz 5 0.159984 1 P px - - Vector 10 Occ=0.000000D+00 E= 1.924736D-01 - MO Center= -1.1D-15, 1.1D-14, 2.4D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.176277 1 P py 9 1.161514 1 P py - 6 -0.293577 1 P py 13 0.215139 1 P pz - 10 0.212439 1 P pz - - Vector 11 Occ=0.000000D+00 E= 1.924736D-01 - MO Center= -1.8D-15, -3.5D-15, 5.5D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.178811 1 P pz 10 1.164016 1 P pz - 7 -0.294209 1 P pz 12 -0.217837 1 P py - 9 -0.215103 1 P py - - Vector 12 Occ=0.000000D+00 E= 1.924736D-01 - MO Center= 5.8D-15, -2.5D-15, -2.4D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.195428 1 P px 8 1.180425 1 P px - 5 -0.298356 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.852211D-01 - MO Center= -1.5D-14, -1.7D-14, -1.6D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.834845 1 P s 3 1.431602 1 P s - 14 -0.167893 1 P dxx 17 -0.167893 1 P dyy - 19 -0.167893 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 6.554755D-01 - MO Center= 8.8D-15, 4.9D-15, 8.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.968291 1 P dxx 17 -0.682238 1 P dyy - 19 -0.286054 1 P dzz - - Vector 15 Occ=0.000000D+00 E= 6.554755D-01 - MO Center= 2.0D-15, 8.1D-15, 8.6D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.707464 1 P dyz 15 0.217979 1 P dxy - 16 0.167824 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 6.554755D-01 - MO Center= 6.9D-15, 4.3D-15, -2.0D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.636322 1 P dxy 16 -0.539757 1 P dxz - 18 -0.159824 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 6.554755D-01 - MO Center= 6.4D-15, 2.5D-15, 8.7D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.618928 1 P dxz 15 0.509293 1 P dxy - 18 -0.223821 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 6.554755D-01 - MO Center= 1.2D-15, 5.2D-15, 1.0D-14, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.946681 1 P dzz 17 -0.727114 1 P dyy - 14 -0.219567 1 P dxx 16 0.214963 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.016125D+00 - MO Center= 1.2D-15, 1.2D-15, 1.2D-15, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.908036 1 P s 14 2.588115 1 P dxx - 17 2.588115 1 P dyy 19 2.588115 1 P dzz - 2 0.644583 1 P s 1 0.208427 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 9 8 10 - overlap 1.000 1.000 0.883 0.788 0.903 1.000 0.978 0.900 0.886 0.928 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 15 17 18 16 14 19 - overlap 0.929 0.987 1.000 0.975 0.966 0.800 0.930 0.876 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7501 (Exact = 3.7500) - - - Task times cpu: 2.2s wall: 2.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06 Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 39.2 - Time prior to 1st pass: 39.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -334.4165905852 -3.34D+02 2.08D-02 2.70D-01 39.6 - 1.75D-02 2.92D-01 - d= 0,ls=0.0,diis 2 -334.4440383060 -2.74D-02 6.85D-03 7.69D-03 39.9 - 6.06D-03 8.07D-03 - d= 0,ls=0.0,diis 3 -334.4454088416 -1.37D-03 2.96D-03 6.52D-04 40.3 - 1.54D-03 3.98D-04 - d= 0,ls=0.0,diis 4 -334.4457415009 -3.33D-04 5.91D-04 3.50D-05 40.6 - 3.50D-04 1.69D-05 - d= 0,ls=0.0,diis 5 -334.4457638880 -2.24D-05 1.00D-05 7.84D-09 41.0 - 8.92D-06 8.42D-09 - d= 0,ls=0.0,diis 6 -334.4457638939 -5.94D-09 2.76D-07 8.39D-12 41.4 - 2.89D-07 8.76D-12 - - - Total DFT energy = -334.445763893940 - One electron energy = -469.135400580114 - Coulomb energy = 150.846869560507 - Exchange-Corr. energy = -16.157232874333 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999981836 - - Total iterative time = 2.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.493415D+01 - MO Center= 5.2D-19, -1.9D-18, 2.0D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.995276 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.013947D+00 - MO Center= 3.5D-16, 2.8D-16, 2.9D-16, r^2= 9.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.027858 1 P s 1 0.296222 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.221152D+00 - MO Center= -1.7D-16, 8.3D-17, 4.0D-17, r^2= 8.7D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.898956 1 P px 6 -0.401651 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.221152D+00 - MO Center= -1.5D-17, -1.2D-16, -4.3D-16, r^2= 8.7D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.953161 1 P pz 6 0.255231 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.221152D+00 - MO Center= -1.1D-16, -2.2D-16, 7.8D-17, r^2= 8.7D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.865134 1 P py 5 0.406862 1 P px - 7 -0.246838 1 P pz - - Vector 6 Occ=1.000000D+00 E=-4.372683D-01 - MO Center= 8.4D-15, 8.3D-15, 8.7D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.531597 1 P s 4 -0.508204 1 P s - 2 0.368415 1 P s - - Vector 7 Occ=1.000000D+00 E=-1.394198D-01 - MO Center= -9.1D-15, -1.1D-15, -3.9D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.598014 1 P px 11 -0.399893 1 P px - 10 0.296503 1 P pz 5 -0.231848 1 P px - 13 -0.198272 1 P pz - - Vector 8 Occ=1.000000D+00 E=-1.394198D-01 - MO Center= 2.0D-15, 1.9D-15, -7.3D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.606282 1 P pz 13 -0.405422 1 P pz - 8 -0.261648 1 P px 7 -0.235054 1 P pz - 11 0.174965 1 P px 9 -0.168886 1 P py - - Vector 9 Occ=1.000000D+00 E=-1.394198D-01 - MO Center= 2.9D-15, -4.7D-15, 3.8D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.645765 1 P py 12 -0.431824 1 P py - 6 -0.250361 1 P py 8 -0.196163 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.684068D-01 - MO Center= 4.2D-14, -1.2D-15, -2.5D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.203541 1 P px 8 1.166050 1 P px - 5 -0.306743 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.684068D-01 - MO Center= 2.0D-15, 4.2D-14, -4.8D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.196960 1 P py 9 1.159674 1 P py - 6 -0.305066 1 P py 13 -0.159687 1 P pz - 10 -0.154713 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.684068D-01 - MO Center= 5.3D-15, 8.1D-15, 5.8D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.193995 1 P pz 10 1.156801 1 P pz - 7 -0.304310 1 P pz 12 0.156119 1 P py - 9 0.151256 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.055232D-01 - MO Center= -4.8D-14, -4.7D-14, -4.8D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.822059 1 P s 3 1.500409 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.731362D-01 - MO Center= -1.6D-15, -8.9D-16, -2.3D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.617937 1 P dxz 15 0.614849 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 6.731362D-01 - MO Center= -3.7D-16, -1.3D-15, -2.1D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.678571 1 P dyz 15 0.386554 1 P dxy - 16 -0.179869 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 6.731362D-01 - MO Center= -1.3D-15, -1.1D-15, 4.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.554065 1 P dxy 16 -0.589918 1 P dxz - 18 -0.424190 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 6.731362D-01 - MO Center= -1.0D-15, 1.9D-17, -2.0D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.956384 1 P dzz 14 -0.715156 1 P dxx - 17 -0.241228 1 P dyy 15 0.168080 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 6.731362D-01 - MO Center= -1.3D-15, -1.7D-15, -2.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.967731 1 P dyy 14 -0.684506 1 P dxx - 19 -0.283225 1 P dzz 15 0.170784 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.311693D+00 - MO Center= 5.7D-18, -4.4D-17, -4.2D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.896480 1 P s 14 2.589420 1 P dxx - 17 2.589420 1 P dyy 19 2.589420 1 P dzz - 2 0.648183 1 P s 1 0.210607 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.492926D+01 - MO Center= 9.9D-19, -1.8D-18, -1.5D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.995276 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.000877D+00 - MO Center= 2.9D-16, 2.7D-16, 3.2D-16, r^2= 9.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.028819 1 P s 1 0.296541 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.208050D+00 - MO Center= -1.7D-16, 1.8D-17, 1.6D-17, r^2= 8.6D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.972671 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.208050D+00 - MO Center= -9.2D-18, 4.2D-17, -1.1D-16, r^2= 8.6D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.869960 1 P pz 6 -0.468579 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.208050D+00 - MO Center= -9.4D-17, -2.8D-16, -3.6D-17, r^2= 8.6D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.857015 1 P py 7 0.460079 1 P pz - 5 0.174088 1 P px - - Vector 6 Occ=1.000000D+00 E=-3.430109D-01 - MO Center= 1.0D-14, 1.0D-14, 1.1D-14, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.608013 1 P s 4 -0.491504 1 P s - 2 0.374744 1 P s - - Vector 7 Occ=0.000000D+00 E=-5.044229D-02 - MO Center= -2.0D-17, -9.1D-16, -1.1D-14, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.608248 1 P pz 13 -0.499838 1 P pz - 7 -0.241110 1 P pz - - Vector 8 Occ=0.000000D+00 E=-5.044229D-02 - MO Center= -6.8D-15, -6.1D-15, 4.1D-15, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.454499 1 P px 9 0.406255 1 P py - 11 -0.373492 1 P px 12 -0.333847 1 P py - 5 -0.180164 1 P px 6 -0.161040 1 P py - - Vector 9 Occ=0.000000D+00 E=-5.044229D-02 - MO Center= 1.6D-15, 1.5D-15, 1.3D-15, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.458620 1 P py 8 0.422095 1 P px - 12 0.376879 1 P py 11 -0.346864 1 P px - 6 0.181797 1 P py 5 -0.167319 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.012502D-01 - MO Center= 5.0D-14, -7.4D-16, 1.2D-14, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.172323 1 P px 11 1.155650 1 P px - 5 -0.311200 1 P px 10 0.262034 1 P pz - 13 0.258308 1 P pz - - Vector 11 Occ=0.000000D+00 E= 3.012502D-01 - MO Center= 4.6D-15, 3.3D-14, -8.5D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.144658 1 P py 12 1.128379 1 P py - 10 -0.347026 1 P pz 13 -0.342090 1 P pz - 6 -0.303856 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.012502D-01 - MO Center= -7.8D-15, 1.5D-14, 4.4D-14, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.120580 1 P pz 13 1.104643 1 P pz - 9 0.364363 1 P py 12 0.359181 1 P py - 7 -0.297464 1 P pz 8 -0.237336 1 P px - 11 -0.233960 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.787435D-01 - MO Center= -4.3D-14, -4.4D-14, -4.4D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.826571 1 P s 3 1.547514 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.711095D-01 - MO Center= -2.9D-15, -2.2D-15, -1.6D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.445170 1 P dxy 18 0.907734 1 P dyz - 16 -0.295205 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 7.711095D-01 - MO Center= 6.0D-16, -2.0D-15, -1.0D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.346278 1 P dyz 15 -0.952825 1 P dxy - 16 -0.522084 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 7.711095D-01 - MO Center= -2.8D-15, -9.1D-16, -3.0D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.610777 1 P dxz 18 0.600355 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 7.711095D-01 - MO Center= -4.1D-15, -1.1D-15, -6.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.996938 1 P dxx 17 -0.519319 1 P dyy - 19 -0.477619 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 7.711095D-01 - MO Center= -2.6D-16, -2.3D-15, -3.1D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.869641 1 P dzz 17 0.852467 1 P dyy - 16 -0.179146 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.403689D+00 - MO Center= -4.6D-17, 2.5D-17, -3.9D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.876957 1 P s 14 2.590746 1 P dxx - 17 2.590746 1 P dyy 19 2.590746 1 P dzz - 2 0.642825 1 P s 1 0.208670 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 8 7 9 10 - overlap 1.000 1.000 0.951 0.728 0.716 1.000 0.674 0.772 0.880 0.955 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 16 14 14 18 18 19 - overlap 0.984 0.943 1.000 0.866 0.712 0.680 0.699 0.705 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7502 (Exact = 3.7500) - - - Task times cpu: 2.3s wall: 2.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-L Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 41.5 - Time prior to 1st pass: 41.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.5144313989 -3.41D+02 2.08D-02 3.16D-02 41.8 - 8.94D-03 1.80D-02 - d= 0,ls=0.0,diis 2 -340.5274547438 -1.30D-02 5.64D-03 1.92D-03 42.2 - 6.01D-03 2.18D-03 - d= 0,ls=0.0,diis 3 -340.5290004150 -1.55D-03 1.30D-03 1.76D-04 42.6 - 8.74D-04 1.80D-04 - d= 0,ls=0.0,diis 4 -340.5290944556 -9.40D-05 2.05D-04 1.25D-06 42.9 - 3.05D-04 5.15D-06 - d= 0,ls=0.0,diis 5 -340.5290991367 -4.68D-06 2.19D-05 6.58D-09 43.3 - 5.38D-05 9.58D-08 - d= 0,ls=0.0,diis 6 -340.5290992306 -9.39D-08 6.04D-07 4.91D-11 43.6 - 3.37D-06 3.50D-10 - - - Total DFT energy = -340.529099230601 - One electron energy = -471.298864414316 - Coulomb energy = 153.209454276094 - Exchange-Corr. energy = -22.439689092378 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999988896 - - Total iterative time = 2.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.678618D+01 - MO Center= -4.5D-18, -1.7D-18, 1.8D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996504 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.515670D+00 - MO Center= 8.2D-16, 7.9D-16, 7.6D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.048418 1 P s 1 0.300570 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.629612D+00 - MO Center= -9.9D-16, -6.1D-16, -3.8D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.801636 1 P px 6 0.496147 1 P py - 7 0.319398 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.629612D+00 - MO Center= 1.7D-16, -2.2D-17, -3.3D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.896542 1 P pz 5 -0.420272 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.629612D+00 - MO Center= 7.3D-17, -9.0D-17, 4.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.856886 1 P py 5 -0.414183 1 P px - 7 -0.291539 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.627494D-01 - MO Center= 1.8D-14, 1.8D-14, 1.8D-14, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.561691 1 P s 4 -0.462323 1 P s - 2 0.351542 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.260721D-01 - MO Center= 5.5D-15, 2.8D-15, -2.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.682362 1 P pz 8 -0.361746 1 P px - 13 -0.316052 1 P pz 7 -0.241094 1 P pz - 11 0.167551 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.260721D-01 - MO Center= -1.2D-14, 6.0D-15, -5.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.674197 1 P px 10 0.350540 1 P pz - 11 -0.312270 1 P px 5 -0.238209 1 P px - 13 -0.162361 1 P pz - - Vector 9 Occ=1.000000D+00 E=-2.260721D-01 - MO Center= -8.4D-17, -1.6D-14, 3.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.759162 1 P py 12 -0.351624 1 P py - 6 -0.268229 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.489916D-01 - MO Center= 1.0D-13, -1.3D-15, -8.0D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.235629 1 P px 8 1.108386 1 P px - 5 -0.271227 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.489916D-01 - MO Center= 9.7D-15, -1.2D-14, 1.1D-13, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.227842 1 P pz 10 1.101401 1 P pz - 7 -0.269518 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.489916D-01 - MO Center= 4.9D-15, 1.3D-13, 1.6D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.232138 1 P py 9 1.105255 1 P py - 6 -0.270461 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.907465D-01 - MO Center= -1.1D-13, -1.2D-13, -1.1D-13, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.834241 1 P s 3 1.500979 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.517557D-01 - MO Center= -1.4D-15, -4.1D-15, -3.9D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.602778 1 P dyz 16 0.639299 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 6.517557D-01 - MO Center= -1.6D-15, 4.1D-16, -3.5D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.607656 1 P dxz 18 -0.634545 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 6.517557D-01 - MO Center= -3.8D-15, -3.1D-15, -5.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.722167 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 6.517557D-01 - MO Center= -1.5D-15, -6.2D-16, -4.8D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.995155 1 P dzz 14 -0.573813 1 P dxx - 17 -0.421341 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 6.517557D-01 - MO Center= -3.4D-15, -3.6D-15, 1.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.903526 1 P dyy 14 -0.811520 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.389362D+00 - MO Center= -5.8D-17, -1.2D-16, -1.3D-16, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.893359 1 P s 14 2.589497 1 P dxx - 17 2.589497 1 P dyy 19 2.589497 1 P dzz - 2 0.626456 1 P s 1 0.202574 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.677138D+01 - MO Center= -5.9D-20, -2.4D-18, -6.8D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996553 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.504099D+00 - MO Center= 8.9D-16, 7.7D-16, 8.3D-16, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.047717 1 P s 1 0.300217 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.609964D+00 - MO Center= 7.9D-17, 9.4D-17, -5.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.700784 1 P py 7 -0.704191 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.609964D+00 - MO Center= -3.7D-16, -9.2D-16, -8.4D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.689187 1 P py 7 0.654651 1 P pz - 5 0.298109 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.609964D+00 - MO Center= -4.6D-16, 1.0D-16, 1.6D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.947689 1 P px 7 -0.260697 1 P pz - 6 -0.162291 1 P py - - Vector 6 Occ=1.000000D+00 E=-3.827259D-01 - MO Center= 2.4D-14, 2.4D-14, 2.4D-14, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.646021 1 P s 4 -0.474059 1 P s - 2 0.359185 1 P s - - Vector 7 Occ=0.000000D+00 E=-7.351134D-02 - MO Center= 1.6D-15, 7.4D-15, -1.7D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.627539 1 P pz 13 -0.487029 1 P pz - 7 -0.233231 1 P pz - - Vector 8 Occ=0.000000D+00 E=-7.351134D-02 - MO Center= -2.4D-14, -1.4D-14, 3.7D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.542329 1 P px 11 -0.420899 1 P px - 9 0.341500 1 P py 12 -0.265036 1 P py - 5 -0.201562 1 P px - - Vector 9 Occ=0.000000D+00 E=-7.351134D-02 - MO Center= 9.9D-15, -6.0D-15, 1.4D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.530866 1 P py 12 -0.412002 1 P py - 8 -0.334647 1 P px 11 0.259717 1 P px - 6 -0.197301 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.709128D-01 - MO Center= 6.2D-14, 9.9D-15, -1.1D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.157231 1 P px 11 1.155049 1 P px - 5 -0.291440 1 P px 10 -0.257001 1 P pz - 13 -0.256516 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.709128D-01 - MO Center= 1.9D-14, -1.4D-14, 6.8D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.124915 1 P pz 13 1.122793 1 P pz - 7 -0.283301 1 P pz 8 0.284509 1 P px - 11 0.283972 1 P px 9 -0.281421 1 P py - 12 -0.280890 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.709128D-01 - MO Center= -2.6D-15, 8.5D-14, 2.4D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.151537 1 P py 12 1.149365 1 P py - 10 0.306746 1 P pz 13 0.306168 1 P pz - 6 -0.290006 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.845177D-01 - MO Center= -6.9D-14, -7.1D-14, -7.2D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.831208 1 P s 3 1.544025 1 P s - - Vector 14 Occ=0.000000D+00 E= 8.031103D-01 - MO Center= -2.8D-16, -6.3D-15, -6.5D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.727944 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 8.031103D-01 - MO Center= -7.1D-15, -4.4D-15, 8.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.669897 1 P dxy 16 -0.448521 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 8.031103D-01 - MO Center= -5.9D-15, -1.5D-15, -6.8D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.661628 1 P dxz 15 0.447753 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 8.031103D-01 - MO Center= 1.6D-17, -4.0D-15, -7.9D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.959541 1 P dzz 17 -0.717285 1 P dyy - 14 -0.242256 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 8.031103D-01 - MO Center= -8.8D-15, -4.7D-15, -1.5D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.964909 1 P dxx 17 -0.692475 1 P dyy - 19 -0.272434 1 P dzz 16 0.158439 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.382843D+00 - MO Center= -6.5D-17, -8.1D-17, -1.2D-16, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.873718 1 P s 14 2.590623 1 P dxx - 17 2.590623 1 P dyy 19 2.590623 1 P dzz - 2 0.622763 1 P s 1 0.201289 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 8 9 10 - overlap 1.000 1.000 0.797 0.654 0.843 1.000 0.817 0.637 0.759 0.975 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 14 16 15 17 18 19 - overlap 0.974 0.979 1.000 0.944 0.923 0.970 0.933 0.920 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7503 (Exact = 3.7500) - - - Task times cpu: 2.3s wall: 2.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.54000002 Hartree-Fock Exchange - 1.00000000 M06-2X Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 43.7 - Time prior to 1st pass: 43.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.5365540678 -3.41D+02 1.72D-02 2.70D-02 44.1 - 4.44D-03 1.44D-02 - d= 0,ls=0.0,diis 2 -340.5489031510 -1.23D-02 3.15D-03 7.63D-04 44.4 - 4.36D-03 1.36D-03 - d= 0,ls=0.0,diis 3 -340.5496514745 -7.48D-04 8.85D-04 6.01D-05 44.8 - 2.89D-04 2.11D-05 - d= 0,ls=0.0,diis 4 -340.5496944266 -4.30D-05 1.42D-04 5.55D-07 45.1 - 2.71D-04 3.42D-06 - d= 0,ls=0.0,diis 5 -340.5496972146 -2.79D-06 1.55D-05 1.30D-08 45.4 - 1.43D-05 7.92D-09 - d= 0,ls=0.0,diis 6 -340.5496972282 -1.36D-08 1.37D-06 8.87D-11 45.8 - 7.57D-07 2.21D-11 - - - Total DFT energy = -340.549697228217 - One electron energy = -471.167742863090 - Coulomb energy = 153.063524030388 - Exchange-Corr. energy = -22.445478395515 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999988381 - - Total iterative time = 2.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.806124D+01 - MO Center= -4.1D-18, -2.1D-18, -2.0D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996669 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.854165D+00 - MO Center= -2.9D-16, -2.5D-16, -2.5D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044493 1 P s 1 0.298942 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.975355D+00 - MO Center= 2.5D-16, 3.0D-17, -3.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.916943 1 P px 6 0.292541 1 P py - 7 -0.261346 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.975355D+00 - MO Center= 7.1D-17, 1.6D-16, 3.4D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.894958 1 P pz 6 0.423464 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.975355D+00 - MO Center= -2.8D-17, -1.8D-17, -2.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.854262 1 P py 5 -0.373480 1 P px - 7 -0.354139 1 P pz - - Vector 6 Occ=1.000000D+00 E=-6.622474D-01 - MO Center= -1.1D-14, -9.9D-15, -1.0D-14, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.584773 1 P s 4 -0.460671 1 P s - 2 0.353771 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.971939D-01 - MO Center= 8.1D-15, 8.0D-17, 1.0D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.582352 1 P pz 8 0.485248 1 P px - 13 -0.278374 1 P pz 11 -0.231956 1 P px - 7 -0.202894 1 P pz 5 -0.169062 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.971939D-01 - MO Center= -5.2D-15, 3.0D-15, -7.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.642800 1 P py 8 -0.371090 1 P px - 12 -0.307269 1 P py 6 -0.223954 1 P py - 10 0.188722 1 P pz 11 0.177387 1 P px - - Vector 9 Occ=1.000000D+00 E=-2.971939D-01 - MO Center= 1.1D-15, 6.4D-16, -5.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.461890 1 P px 10 -0.460180 1 P pz - 9 0.401756 1 P py 11 -0.220791 1 P px - 13 0.219973 1 P pz 12 -0.192046 1 P py - 5 -0.160924 1 P px 7 0.160329 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.713587D-01 - MO Center= -4.5D-17, 1.4D-15, -3.7D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.235603 1 P pz 10 1.115475 1 P pz - 7 -0.270884 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.713587D-01 - MO Center= -3.9D-14, 1.8D-15, -1.5D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.235323 1 P px 8 1.115223 1 P px - 5 -0.270823 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.713587D-01 - MO Center= -4.2D-15, -5.0D-14, -3.8D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.233063 1 P py 9 1.113182 1 P py - 6 -0.270327 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.184818D-01 - MO Center= 3.9D-14, 4.3D-14, 3.9D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.834692 1 P s 3 1.475861 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.051879D-01 - MO Center= 3.2D-15, 4.0D-15, 1.1D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.652531 1 P dxy 16 0.510549 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 7.051879D-01 - MO Center= -8.9D-17, 2.9D-15, 3.3D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.695877 1 P dyz 16 -0.260176 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 7.051879D-01 - MO Center= 5.4D-16, 7.6D-17, 3.0D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.943305 1 P dzz 14 -0.532967 1 P dxx - 16 -0.485084 1 P dxz 17 -0.410339 1 P dyy - 15 0.226728 1 P dxy 18 -0.169634 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 7.051879D-01 - MO Center= 2.7D-15, 3.2D-15, -1.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.904931 1 P dyy 14 -0.806240 1 P dxx - 18 -0.195018 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 7.051879D-01 - MO Center= 4.0D-15, 4.3D-16, 2.4D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.559572 1 P dxz 15 -0.448187 1 P dxy - 19 0.311073 1 P dzz 18 0.235603 1 P dyz - 14 -0.228089 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.354170D+00 - MO Center= 1.1D-17, 5.2D-18, 3.1D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.897890 1 P s 14 2.589189 1 P dxx - 17 2.589189 1 P dyy 19 2.589189 1 P dzz - 2 0.631936 1 P s 1 0.204229 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.804056D+01 - MO Center= 9.9D-19, -7.5D-19, -4.0D-21, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996757 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.840639D+00 - MO Center= -1.2D-16, -1.6D-16, -1.2D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044048 1 P s 1 0.298580 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.947038D+00 - MO Center= -3.7D-18, -5.5D-17, -6.6D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.902291 1 P px 6 -0.423007 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.947038D+00 - MO Center= 9.9D-18, -4.1D-17, -1.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.885454 1 P pz 6 -0.402771 1 P py - 5 -0.218453 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.947038D+00 - MO Center= 5.6D-17, 9.4D-17, 8.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.807970 1 P py 7 0.457203 1 P pz - 5 0.363490 1 P px - - Vector 6 Occ=1.000000D+00 E=-4.821729D-01 - MO Center= 1.6D-14, 1.6D-14, 1.6D-14, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.595712 1 P s 4 -0.478621 1 P s - 2 0.354687 1 P s - - Vector 7 Occ=0.000000D+00 E=-2.381396D-02 - MO Center= 2.8D-15, 3.5D-15, -7.2D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 -0.555520 1 P pz 10 0.512799 1 P pz - 7 -0.199736 1 P pz 12 0.159799 1 P py - - Vector 8 Occ=0.000000D+00 E=-2.381396D-02 - MO Center= -2.4D-14, -3.5D-15, -5.6D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 -0.561330 1 P px 8 0.518162 1 P px - 5 -0.201825 1 P px - - Vector 9 Occ=0.000000D+00 E=-2.381396D-02 - MO Center= 5.2D-15, -1.6D-14, -2.9D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -0.558371 1 P py 9 0.515431 1 P py - 6 -0.200761 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.362932D-01 - MO Center= 1.3D-15, -3.0D-15, 1.4D-14, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.189633 1 P pz 13 1.101269 1 P pz - 9 -0.350722 1 P py 12 -0.324671 1 P py - 7 -0.304071 1 P pz - - Vector 11 Occ=0.000000D+00 E= 3.362932D-01 - MO Center= 1.4D-14, 2.2D-14, 6.7D-15, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.028971 1 P py 12 0.952541 1 P py - 8 0.633480 1 P px 11 0.586427 1 P px - 10 0.282333 1 P pz 6 -0.263005 1 P py - 13 0.261362 1 P pz 5 -0.161918 1 P px - - Vector 12 Occ=0.000000D+00 E= 3.362932D-01 - MO Center= 3.7D-15, -7.8D-16, 3.5D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.066271 1 P px 11 0.987071 1 P px - 9 -0.598334 1 P py 12 -0.553891 1 P py - 5 -0.272539 1 P px 10 -0.211784 1 P pz - 13 -0.196053 1 P pz 6 0.152934 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.930991D-01 - MO Center= -1.3D-14, -1.2D-14, -1.5D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.830042 1 P s 3 1.439086 1 P s - 14 -0.167479 1 P dxx 17 -0.167479 1 P dyy - 19 -0.167479 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.496403D-01 - MO Center= -2.7D-15, -2.4D-16, -1.6D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.575806 1 P dxz 15 -0.473335 1 P dxy - 17 -0.279497 1 P dyy 19 0.232192 1 P dzz - 18 0.155731 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 8.496403D-01 - MO Center= 6.6D-16, -1.0D-15, -4.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.277217 1 P dyz 15 -0.919944 1 P dxy - 16 -0.489938 1 P dxz 14 0.286602 1 P dxx - 17 -0.238115 1 P dyy - - Vector 16 Occ=0.000000D+00 E= 8.496403D-01 - MO Center= -2.0D-15, -2.6D-15, -1.8D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.265293 1 P dxy 18 1.073759 1 P dyz - 16 0.373536 1 P dxz 19 -0.180041 1 P dzz - - Vector 17 Occ=0.000000D+00 E= 8.496403D-01 - MO Center= -6.8D-16, -2.3D-15, -1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.883428 1 P dyy 14 -0.676244 1 P dxx - 15 -0.539264 1 P dxy 18 0.313916 1 P dyz - 16 0.222035 1 P dxz 19 -0.207184 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 8.496403D-01 - MO Center= -9.4D-16, -1.7D-16, -3.1D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.931878 1 P dzz 14 -0.675698 1 P dxx - 18 0.304899 1 P dyz 16 -0.296596 1 P dxz - 17 -0.256179 1 P dyy 15 0.194635 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.371890D+00 - MO Center= -6.2D-17, -7.1D-17, -1.2D-16, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.905936 1 P s 14 2.588149 1 P dxx - 17 2.588149 1 P dyy 19 2.588149 1 P dzz - 2 0.632248 1 P s 1 0.204749 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 3 6 8 9 7 10 - overlap 1.000 1.000 0.700 0.799 0.713 1.000 0.806 0.946 0.814 0.957 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 11 13 16 15 18 17 14 19 - overlap 0.871 0.859 1.000 0.754 0.690 0.942 0.881 0.959 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7501 (Exact = 3.7500) - - - Task times cpu: 2.2s wall: 2.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-HF Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 45.9 - Time prior to 1st pass: 45.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -318.0357848218 -3.18D+02 1.28D-01 2.47D+00 46.3 - 9.53D-02 2.70D+00 - d= 0,ls=0.0,diis 2 -318.0280015689 7.78D-03 1.11D-01 1.09D+00 46.6 - 5.39D-02 8.25D-01 - d= 0,ls=0.0,diis 3 -318.2524920233 -2.24D-01 5.78D-02 2.90D-01 47.0 - 1.99D-02 9.76D-02 - d= 0,ls=0.0,diis 4 -318.4165687926 -1.64D-01 1.25D-02 2.34D-02 47.3 - 4.24D-03 5.32D-03 - d= 0,ls=0.0,diis 5 -318.4282796359 -1.17D-02 1.52D-03 6.62D-04 47.7 - 7.13D-04 7.48D-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -318.4284128714 -1.33D-04 3.38D-04 1.70D-05 48.0 - 1.74D-04 6.87D-06 - d= 0,ls=0.0,diis 7 -318.4284156493 -2.78D-06 2.17D-04 1.94D-06 48.4 - 1.04D-04 5.26D-07 - d= 0,ls=0.0,diis 8 -318.4284153280 3.21D-07 1.70D-04 2.71D-06 48.8 - 1.45D-05 2.33D-07 - d= 0,ls=0.0,diis 9 -318.4284162779 -9.50D-07 4.58D-05 4.04D-07 49.1 - 3.14D-05 1.90D-07 - d= 0,ls=0.0,diis 10 -318.4284165048 -2.27D-07 1.67D-06 3.95D-10 49.5 - 7.71D-07 8.36D-11 - - - Total DFT energy = -318.428416504796 - One electron energy = -462.600425720826 - Coulomb energy = 144.114806244555 - Exchange-Corr. energy = 0.057202971475 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999959072 - - Total iterative time = 3.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.068892D+01 - MO Center= 9.2D-19, 1.7D-19, 1.2D-18, r^2= 4.2D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.991688 1 P s - - Vector 2 Occ=1.000000D+00 E=-4.776587D+00 - MO Center= 5.9D-16, 6.8D-16, 6.8D-16, r^2= 1.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.977284 1 P s 3 -0.415972 1 P s - 1 0.286265 1 P s - - Vector 3 Occ=1.000000D+00 E=-3.232976D+00 - MO Center= 2.7D-17, -5.6D-17, 1.4D-16, r^2= 9.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.743894 1 P py 7 -0.616721 1 P pz - - Vector 4 Occ=1.000000D+00 E=-3.232976D+00 - MO Center= -2.2D-16, 5.7D-17, 1.4D-16, r^2= 9.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.928175 1 P px 6 -0.196328 1 P py - 7 -0.186509 1 P pz - - Vector 5 Occ=1.000000D+00 E=-3.232976D+00 - MO Center= -2.6D-16, -5.8D-16, -6.9D-16, r^2= 9.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.720909 1 P pz 6 0.585591 1 P py - 5 0.268725 1 P px - - Vector 6 Occ=1.000000D+00 E=-1.457167D-01 - MO Center= 2.7D-14, 2.7D-14, 2.6D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.545632 1 P s 2 -0.384498 1 P s - 3 -0.304378 1 P s - - Vector 7 Occ=1.000000D+00 E= 6.023625D-02 - MO Center= 9.7D-15, -1.0D-14, 5.1D-16, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.605399 1 P py 9 -0.393560 1 P py - 11 -0.285916 1 P px 6 0.199903 1 P py - 8 0.185869 1 P px - - Vector 8 Occ=1.000000D+00 E= 6.023625D-02 - MO Center= -2.8D-14, -1.0D-14, -3.6D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.612850 1 P px 8 -0.398404 1 P px - 12 0.263133 1 P py 5 0.202363 1 P px - 9 -0.171058 1 P py - - Vector 9 Occ=1.000000D+00 E= 6.023625D-02 - MO Center= 4.6D-15, 6.5D-15, -1.0D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.656144 1 P pz 10 -0.426549 1 P pz - 7 0.216658 1 P pz 12 -0.163734 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.445144D-01 - MO Center= 8.0D-13, 2.6D-12, 2.4D-12, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.908835 1 P py 10 0.851775 1 P pz - 12 0.780896 1 P py 13 0.731868 1 P pz - 6 -0.279621 1 P py 8 0.280160 1 P px - 7 -0.262065 1 P pz 11 0.240721 1 P px - - Vector 11 Occ=0.000000D+00 E= 3.445144D-01 - MO Center= 7.0D-14, -2.6D-13, 2.6D-13, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.895663 1 P py 10 -0.881229 1 P pz - 12 0.769578 1 P py 13 -0.757176 1 P pz - 6 -0.275568 1 P py 7 0.271127 1 P pz - 8 -0.226305 1 P px 11 -0.194447 1 P px - - Vector 12 Occ=0.000000D+00 E= 3.445144D-01 - MO Center= 1.4D-12, -4.4D-14, -4.0D-13, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.224862 1 P px 11 1.052435 1 P px - 5 -0.376853 1 P px 10 -0.357639 1 P pz - 13 -0.307294 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.464870D-01 - MO Center= -2.3D-12, -2.3D-12, -2.3D-12, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.808638 1 P s 3 1.142901 1 P s - 14 -0.303925 1 P dxx 17 -0.303925 1 P dyy - 19 -0.303925 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 6.797997D-01 - MO Center= 1.2D-15, -5.8D-15, -7.6D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.698029 1 P dyz 16 -0.301303 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 6.797997D-01 - MO Center= -7.8D-15, -6.9D-15, 1.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.723893 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 6.797997D-01 - MO Center= -8.0D-15, -1.8D-15, -7.5D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.698159 1 P dxz 18 0.307110 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 6.797997D-01 - MO Center= -8.9D-15, -6.2D-15, -2.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.912538 1 P dxx 17 -0.797919 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 6.797997D-01 - MO Center= -1.4D-15, -3.6D-15, -9.5D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.989007 1 P dzz 17 -0.594460 1 P dyy - 14 -0.394547 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.361571D+00 - MO Center= -9.1D-17, -7.5D-17, -9.7D-17, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.977657 1 P s 14 2.570056 1 P dxx - 17 2.570056 1 P dyy 19 2.570056 1 P dzz - 2 0.713773 1 P s 1 0.238005 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.068784D+01 - MO Center= -1.8D-18, -7.8D-18, -5.6D-18, r^2= 4.2D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.991711 1 P s - - Vector 2 Occ=1.000000D+00 E=-4.780364D+00 - MO Center= 6.9D-16, 6.3D-16, 6.0D-16, r^2= 1.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.978062 1 P s 3 -0.406763 1 P s - 1 0.286560 1 P s - - Vector 3 Occ=1.000000D+00 E=-3.238399D+00 - MO Center= -7.1D-16, -2.1D-16, -2.2D-18, r^2= 9.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.886136 1 P px 6 0.368709 1 P py - - Vector 4 Occ=1.000000D+00 E=-3.238399D+00 - MO Center= 1.3D-16, -2.2D-16, -2.6D-16, r^2= 9.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.704359 1 P pz 6 0.573393 1 P py - 5 -0.331650 1 P px - - Vector 5 Occ=1.000000D+00 E=-3.238399D+00 - MO Center= 5.1D-17, -3.9D-17, 8.7D-17, r^2= 9.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.685687 1 P py 7 -0.651967 1 P pz - 5 -0.199158 1 P px - - Vector 6 Occ=1.000000D+00 E=-2.139136D-01 - MO Center= 3.8D-14, 3.8D-14, 3.8D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.655784 1 P s 2 -0.375380 1 P s - 3 -0.193002 1 P s - - Vector 7 Occ=0.000000D+00 E= 5.923051D-03 - MO Center= 9.8D-15, -2.3D-14, -1.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.643161 1 P py 9 -0.427211 1 P py - 6 0.217133 1 P py 11 -0.182047 1 P px - - Vector 8 Occ=0.000000D+00 E= 5.923051D-03 - MO Center= -3.7D-14, -8.5D-15, 2.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.649393 1 P px 8 -0.431350 1 P px - 5 0.219237 1 P px 12 0.183390 1 P py - - Vector 9 Occ=0.000000D+00 E= 5.923051D-03 - MO Center= 1.6D-15, 6.4D-15, -2.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.668423 1 P pz 10 -0.443990 1 P pz - 7 0.225661 1 P pz - - Vector 10 Occ=0.000000D+00 E= 3.612363D-01 - MO Center= 1.2D-14, 2.8D-14, -2.3D-14, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.912380 1 P py 10 -0.807703 1 P pz - 12 0.787620 1 P py 13 -0.697257 1 P pz - 8 0.373961 1 P px 11 0.322825 1 P px - 6 -0.279784 1 P py 7 0.247685 1 P pz - - Vector 11 Occ=0.000000D+00 E= 3.612363D-01 - MO Center= -1.7D-14, 7.0D-14, 7.1D-14, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.883701 1 P py 10 0.885984 1 P pz - 12 0.762863 1 P py 13 0.764834 1 P pz - 6 -0.270990 1 P py 7 -0.271690 1 P pz - 8 -0.242431 1 P px 11 -0.209280 1 P px - - Vector 12 Occ=0.000000D+00 E= 3.612363D-01 - MO Center= 9.5D-14, -7.2D-15, 3.5D-14, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.194173 1 P px 11 1.030881 1 P px - 10 0.432801 1 P pz 13 0.373619 1 P pz - 5 -0.366197 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.842956D-01 - MO Center= -9.0D-14, -9.1D-14, -8.4D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.772640 1 P s 3 1.218563 1 P s - 14 -0.284496 1 P dxx 17 -0.284496 1 P dyy - 19 -0.284496 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 7.287574D-01 - MO Center= -5.6D-15, -1.3D-15, -2.2D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.988851 1 P dxx 19 -0.588290 1 P dzz - 17 -0.400560 1 P dyy 18 -0.154987 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 7.287574D-01 - MO Center= -1.2D-16, -1.4D-15, -3.6D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.533782 1 P dyz 16 -0.694267 1 P dxz - 15 0.393945 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.287574D-01 - MO Center= -4.5D-15, -4.0D-15, -3.9D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.231714 1 P dxz 15 1.186853 1 P dxy - 18 0.247323 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 7.287574D-01 - MO Center= -3.4D-15, -2.0D-15, 6.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.185706 1 P dxy 16 -0.996801 1 P dxz - 18 -0.749204 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 7.287574D-01 - MO Center= 2.8D-16, -3.5D-15, -3.3D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.909016 1 P dyy 19 -0.804423 1 P dzz - 15 -0.172171 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.418670D+00 - MO Center= -1.1D-16, -1.1D-16, -1.2D-16, r^2= 6.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.967973 1 P s 14 2.572510 1 P dxx - 17 2.572510 1 P dyy 19 2.572510 1 P dzz - 2 0.713977 1 P s 1 0.237231 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 8 9 11 - overlap 1.000 1.000 0.969 0.779 0.807 0.998 0.986 0.973 0.984 0.916 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 12 13 15 17 16 14 18 19 - overlap 0.888 0.806 0.998 0.931 0.678 0.743 0.852 0.862 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7538 (Exact = 3.7500) - - - Task times cpu: 3.7s wall: 3.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.52230000 Hartree-Fock Exchange - 1.00000000 M08-HX Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 49.6 - Time prior to 1st pass: 49.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.8472261709 -3.41D+02 1.85D-02 6.70D-02 50.0 - 9.13D-03 5.50D-02 - d= 0,ls=0.0,diis 2 -340.8626412605 -1.54D-02 4.58D-03 1.26D-03 50.3 - 5.15D-03 1.51D-03 - d= 0,ls=0.0,diis 3 -340.8636671226 -1.03D-03 1.38D-03 1.78D-04 50.7 - 6.76D-04 8.50D-05 - d= 0,ls=0.0,diis 4 -340.8637673438 -1.00D-04 1.32D-04 6.28D-07 51.1 - 2.61D-04 3.31D-06 - d= 0,ls=0.0,diis 5 -340.8637698871 -2.54D-06 6.70D-06 9.86D-10 51.4 - 2.36D-05 2.36D-08 - d= 0,ls=0.0,diis 6 -340.8637699040 -1.68D-08 1.45D-06 1.18D-10 51.8 - 1.53D-07 3.08D-12 - - - Total DFT energy = -340.863769903963 - One electron energy = -471.032904696338 - Coulomb energy = 152.905714515022 - Exchange-Corr. energy = -22.736579722648 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999988050 - - Total iterative time = 2.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.806204D+01 - MO Center= -2.9D-18, 9.8D-19, -1.7D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996403 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.791712D+00 - MO Center= 3.2D-17, -2.4D-17, -1.8D-16, r^2= 9.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.037351 1 P s 1 0.297048 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.984361D+00 - MO Center= 3.1D-17, -4.0D-17, 2.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.623446 1 P py 5 0.618901 1 P px - 7 0.469593 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.984361D+00 - MO Center= -5.8D-17, -3.4D-17, 9.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.700834 1 P pz 5 0.690175 1 P px - 6 0.157260 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.984361D+00 - MO Center= 2.2D-17, -1.0D-17, -9.7D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.760806 1 P py 7 0.529675 1 P pz - 5 0.364501 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.522652D-01 - MO Center= -2.3D-15, -2.3D-15, -2.2D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.618882 1 P s 4 -0.450866 1 P s - 2 0.364035 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.955932D-01 - MO Center= 2.0D-16, -9.5D-16, 1.4D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.510643 1 P px 9 -0.421004 1 P py - 10 0.376310 1 P pz 11 -0.248881 1 P px - 12 0.205192 1 P py 13 -0.183409 1 P pz - 5 -0.179779 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.955932D-01 - MO Center= -8.2D-16, -4.0D-16, -2.8D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.603780 1 P pz 8 -0.463216 1 P px - 13 -0.294275 1 P pz 11 0.225766 1 P px - 7 -0.212569 1 P pz 5 0.163082 1 P px - - Vector 9 Occ=1.000000D+00 E=-2.955932D-01 - MO Center= 1.2D-15, 2.7D-15, 9.0D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.633936 1 P py 8 0.322932 1 P px - 12 -0.308972 1 P py 10 0.271018 1 P pz - 6 -0.223186 1 P py 11 -0.157393 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.567484D-01 - MO Center= 6.0D-16, -8.2D-16, -7.3D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.224333 1 P pz 10 1.109638 1 P pz - 7 -0.271954 1 P pz 11 -0.152240 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.567484D-01 - MO Center= -1.4D-14, -2.1D-14, -3.8D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.029074 1 P py 9 0.932671 1 P py - 11 0.686147 1 P px 8 0.621869 1 P px - 6 -0.228583 1 P py 5 -0.152410 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.567484D-01 - MO Center= -2.8D-15, 1.5D-15, -5.5D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.017814 1 P px 8 0.922466 1 P px - 12 -0.680568 1 P py 9 -0.616813 1 P py - 5 -0.226081 1 P px 13 0.175502 1 P pz - 10 0.159061 1 P pz 6 0.151171 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.887115D-01 - MO Center= 1.5D-14, 1.9D-14, 7.8D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.837126 1 P s 3 1.483194 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.798150D-01 - MO Center= 3.7D-16, 8.8D-16, -3.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.611305 1 P dxy 16 -0.628557 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 6.798150D-01 - MO Center= 2.3D-16, 3.3D-17, 6.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.466901 1 P dxz 18 -0.707248 1 P dyz - 15 0.551026 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 6.798150D-01 - MO Center= 5.4D-16, 1.2D-15, 7.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.578563 1 P dyz 16 0.638510 1 P dxz - 15 0.315689 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 6.798150D-01 - MO Center= 1.4D-16, 8.0D-16, 4.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.967693 1 P dyy 19 -0.672033 1 P dzz - 14 -0.295660 1 P dxx 16 -0.213117 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 6.798150D-01 - MO Center= 5.0D-16, 7.8D-17, 4.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.954483 1 P dxx 19 -0.735428 1 P dzz - 17 -0.219056 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.301273D+00 - MO Center= -1.5D-18, -1.2D-17, 1.3D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.892754 1 P s 14 2.589615 1 P dxx - 17 2.589615 1 P dyy 19 2.589615 1 P dzz - 2 0.637441 1 P s 1 0.206161 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.804300D+01 - MO Center= 2.7D-19, -2.2D-18, -6.3D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996462 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.770512D+00 - MO Center= -3.4D-17, -7.0D-17, -3.3D-17, r^2= 9.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.038453 1 P s 1 0.297290 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.953301D+00 - MO Center= -1.2D-17, 1.9D-17, -1.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.709380 1 P px 7 -0.649578 1 P pz - 6 0.258395 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.953301D+00 - MO Center= -2.4D-17, -4.4D-17, 2.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.754407 1 P pz 5 0.596658 1 P px - 6 0.258476 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.953301D+00 - MO Center= -5.7D-17, 5.0D-17, -2.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.926479 1 P py 5 -0.364306 1 P px - - Vector 6 Occ=1.000000D+00 E=-4.977779D-01 - MO Center= 3.3D-15, 3.3D-15, 3.2D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.656348 1 P s 4 -0.480768 1 P s - 2 0.368172 1 P s - - Vector 7 Occ=0.000000D+00 E=-3.078495D-02 - MO Center= -1.8D-16, -2.6D-16, 9.9D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.429703 1 P pz 13 -0.396619 1 P pz - 9 -0.298851 1 P py 8 -0.275278 1 P px - 12 0.275841 1 P py 11 0.254084 1 P px - 7 -0.164243 1 P pz - - Vector 8 Occ=0.000000D+00 E=-3.078495D-02 - MO Center= -4.0D-15, -1.8D-15, -3.8D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.401511 1 P px 10 0.389980 1 P pz - 11 -0.370597 1 P px 13 -0.359954 1 P pz - 9 0.190892 1 P py 12 -0.176194 1 P py - 5 -0.153467 1 P px - - Vector 9 Occ=0.000000D+00 E=-3.078495D-02 - MO Center= 1.3D-15, -1.1D-15, -7.7D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.473269 1 P py 12 -0.436830 1 P py - 8 -0.335776 1 P px 11 0.309923 1 P px - 6 -0.180895 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.588066D-01 - MO Center= 6.5D-15, 2.5D-15, 2.2D-14, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.164816 1 P pz 13 1.118073 1 P pz - 8 0.341890 1 P px 11 0.328170 1 P px - 7 -0.296828 1 P pz - - Vector 11 Occ=0.000000D+00 E= 3.588066D-01 - MO Center= 1.5D-14, 1.3D-14, -5.3D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.913588 1 P px 11 0.876926 1 P px - 9 0.732560 1 P py 12 0.703163 1 P py - 10 -0.339529 1 P pz 13 -0.325904 1 P pz - 5 -0.232808 1 P px 6 -0.186677 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.588066D-01 - MO Center= -4.0D-15, 5.7D-15, 1.4D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.968009 1 P py 12 0.929164 1 P py - 8 -0.731461 1 P px 11 -0.702108 1 P px - 6 -0.246676 1 P py 5 0.186397 1 P px - - Vector 13 Occ=0.000000D+00 E= 4.014620D-01 - MO Center= -1.7D-14, -1.8D-14, -1.6D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.829526 1 P s 3 1.514670 1 P s - - Vector 14 Occ=0.000000D+00 E= 8.770723D-01 - MO Center= -1.7D-16, -1.1D-15, -2.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.693260 1 P dxy 18 0.362766 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 8.770723D-01 - MO Center= -1.7D-16, 5.1D-17, -1.1D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.527111 1 P dxz 18 -0.793952 1 P dyz - 15 0.183049 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 8.770723D-01 - MO Center= -3.3D-16, -5.9D-16, 5.6D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.495580 1 P dyz 16 0.815281 1 P dxz - 15 -0.313583 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 8.770723D-01 - MO Center= 3.7D-17, -7.9D-16, -6.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.946233 1 P dyy 19 -0.752177 1 P dzz - 14 -0.194057 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 8.770723D-01 - MO Center= -4.1D-16, -2.9D-16, -4.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.980387 1 P dxx 19 -0.658704 1 P dzz - 17 -0.321682 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.460478D+00 - MO Center= 4.7D-17, 7.7D-17, 1.9D-18, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.880685 1 P s 14 2.590085 1 P dxx - 17 2.590085 1 P dyy 19 2.590085 1 P dzz - 2 0.632557 1 P s 1 0.204625 1 P s - + 3 5.867720 1 P s 14 2.591039 1 P dxx + 17 2.591039 1 P dyy 19 2.591039 1 P dzz + 2 0.628030 1 P s 1 0.202500 1 P s + alpha - beta orbital overlaps ----------------------------- @@ -13816,6512 +2400,138 @@ set dft:direct F alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 5 3 4 6 9 7 8 10 - overlap 1.000 1.000 0.823 0.993 0.820 1.000 0.720 0.865 0.783 0.908 + overlap 1.000 1.000 0.767 0.962 0.731 1.000 0.994 0.956 0.957 0.921 alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 14 15 16 17 18 19 - overlap 0.903 0.907 1.000 0.904 0.971 0.927 0.989 0.994 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7504 (Exact = 3.7500) - - - Task times cpu: 2.3s wall: 2.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.56790000 Hartree-Fock Exchange - 1.00000000 M08-SO Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 51.9 - Time prior to 1st pass: 51.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.8310496577 -3.41D+02 1.88D-02 6.96D-02 52.3 - 1.52D-02 7.20D-02 - d= 0,ls=0.0,diis 2 -340.8475048817 -1.65D-02 5.78D-03 1.97D-03 52.6 - 6.53D-03 2.02D-03 - d= 0,ls=0.0,diis 3 -340.8489272771 -1.42D-03 1.63D-03 2.69D-04 53.0 - 1.19D-03 1.72D-04 - d= 0,ls=0.0,diis 4 -340.8490830652 -1.56D-04 9.22D-05 4.81D-07 53.3 - 1.57D-04 1.34D-06 - d= 0,ls=0.0,diis 5 -340.8490841099 -1.04D-06 9.35D-06 2.44D-09 53.7 - 1.42D-05 8.18D-09 - d= 0,ls=0.0,diis 6 -340.8490841178 -7.89D-09 2.33D-07 7.42D-12 54.1 - 5.24D-07 1.90D-11 - - - Total DFT energy = -340.849084117783 - One electron energy = -471.033035813727 - Coulomb energy = 152.903863691455 - Exchange-Corr. energy = -22.719911995511 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999987490 - - Total iterative time = 2.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.805932D+01 - MO Center= -2.0D-18, -2.0D-18, -1.9D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996545 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.767001D+00 - MO Center= 6.9D-17, -9.6D-18, -1.1D-16, r^2= 9.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.036265 1 P s 1 0.296349 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.971354D+00 - MO Center= -2.5D-17, -5.0D-17, -2.7D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.900816 1 P px 6 0.415030 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.971354D+00 - MO Center= 2.0D-17, -1.7D-17, 1.0D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.922670 1 P pz 6 0.296656 1 P py - 5 -0.229282 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.971354D+00 - MO Center= 3.9D-18, -1.4D-17, -3.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.855359 1 P py 7 -0.363869 1 P pz - 5 -0.357566 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.446754D-01 - MO Center= -1.1D-15, -8.9D-16, -6.1D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.634126 1 P s 4 -0.438592 1 P s - 2 0.365392 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.905170D-01 - MO Center= 6.2D-16, -1.7D-16, -3.7D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.736829 1 P px 11 -0.370458 1 P px - 5 -0.260326 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.905170D-01 - MO Center= -3.2D-16, 3.4D-16, -1.7D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.751145 1 P py 12 -0.377656 1 P py - 6 -0.265384 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.905170D-01 - MO Center= -3.7D-16, -1.9D-16, -5.3D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.738788 1 P pz 13 -0.371443 1 P pz - 7 -0.261018 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.478250D-01 - MO Center= -4.0D-17, -1.1D-16, 7.9D-17, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.233723 1 P py 9 1.125279 1 P py - 6 -0.276796 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.478250D-01 - MO Center= -1.5D-15, -1.1D-16, 9.2D-17, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.233960 1 P px 8 1.125495 1 P px - 5 -0.276849 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.478250D-01 - MO Center= -2.4D-16, -2.8D-16, 6.9D-15, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.234129 1 P pz 10 1.125650 1 P pz - 7 -0.276887 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.779623D-01 - MO Center= 1.7D-15, 3.4D-16, -6.8D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.840093 1 P s 3 1.461397 1 P s - 14 -0.151553 1 P dxx 17 -0.151553 1 P dyy - 19 -0.151553 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 6.704101D-01 - MO Center= 1.7D-16, 3.5D-16, 3.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.321827 1 P dyz 15 0.931161 1 P dxy - 16 -0.617046 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 6.704101D-01 - MO Center= 5.9D-16, 2.4D-16, 2.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.616514 1 P dxz 18 0.456879 1 P dyz - 15 0.421908 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 6.704101D-01 - MO Center= 2.2D-16, 4.9D-16, -1.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.391765 1 P dxy 18 -1.017350 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 6.704101D-01 - MO Center= -5.4D-17, 3.6D-16, 8.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.997378 1 P dyy 19 -0.529171 1 P dzz - 14 -0.468207 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 6.704101D-01 - MO Center= 2.3D-16, -1.7D-17, 2.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.882215 1 P dxx 19 -0.844115 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.179295D+00 - MO Center= -3.4D-17, -1.1D-17, -3.3D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.896567 1 P s 14 2.589189 1 P dxx - 17 2.589189 1 P dyy 19 2.589189 1 P dzz - 2 0.638756 1 P s 1 0.206584 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.804550D+01 - MO Center= 2.0D-18, -1.6D-18, 4.9D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996586 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.746978D+00 - MO Center= 6.4D-17, 9.2D-18, 8.7D-17, r^2= 9.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.037515 1 P s 1 0.296667 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.942619D+00 - MO Center= -3.2D-17, 3.0D-17, -1.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.698121 1 P pz 5 -0.577636 1 P px - 6 -0.412099 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.942619D+00 - MO Center= 3.2D-17, -6.6D-17, -2.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.877779 1 P py 7 0.465018 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.942619D+00 - MO Center= -1.0D-16, 3.9D-17, -1.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.808131 1 P px 7 0.535954 1 P pz - 6 -0.224811 1 P py - - Vector 6 Occ=1.000000D+00 E=-5.045709D-01 - MO Center= 2.3D-15, 2.2D-15, 2.3D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.725523 1 P s 4 -0.454616 1 P s - 2 0.375037 1 P s - - Vector 7 Occ=0.000000D+00 E=-2.956128D-02 - MO Center= -4.5D-16, 7.3D-16, 4.3D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.508291 1 P px 11 -0.495216 1 P px - 9 -0.270087 1 P py 12 0.263139 1 P py - 5 -0.196631 1 P px - - Vector 8 Occ=0.000000D+00 E=-2.956128D-02 - MO Center= -5.3D-16, -1.3D-15, 1.1D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.474286 1 P py 12 -0.462086 1 P py - 8 0.248446 1 P px 11 -0.242056 1 P px - 10 -0.211440 1 P pz 13 0.206001 1 P pz - 6 -0.183476 1 P py - - Vector 9 Occ=0.000000D+00 E=-2.956128D-02 - MO Center= -2.9D-16, -6.6D-16, -2.5D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.535350 1 P pz 13 -0.521579 1 P pz - 7 -0.207099 1 P pz 9 0.182991 1 P py - 12 -0.178284 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.354849D-01 - MO Center= -1.9D-15, 2.8D-14, 4.3D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.222878 1 P py 12 1.159553 1 P py - 6 -0.313837 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.354849D-01 - MO Center= 3.4D-14, 3.1D-15, 7.5D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.222779 1 P px 11 1.159460 1 P px - 5 -0.313812 1 P px - - Vector 12 Occ=0.000000D+00 E= 3.354849D-01 - MO Center= -1.8D-17, 3.9D-16, 3.1D-14, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.226628 1 P pz 13 1.163109 1 P pz - 7 -0.314800 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.703305D-01 - MO Center= -3.1D-14, -3.0D-14, -3.1D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.836140 1 P s 3 1.551014 1 P s - - Vector 14 Occ=0.000000D+00 E= 8.440914D-01 - MO Center= 1.9D-16, -7.3D-16, -3.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.533011 1 P dyz 15 -0.749037 1 P dxy - 16 -0.296664 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 8.440914D-01 - MO Center= -6.7D-16, -3.4D-16, -8.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.635901 1 P dxz 18 0.471943 1 P dyz - 15 0.317218 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 8.440914D-01 - MO Center= -2.8D-16, -4.6D-16, 1.7D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.527378 1 P dxy 18 0.653533 1 P dyz - 16 -0.485399 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 8.440914D-01 - MO Center= -8.3D-17, -5.3D-16, -9.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.972616 1 P dzz 17 -0.686117 1 P dyy - 14 -0.286499 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 8.440914D-01 - MO Center= -1.5D-15, -5.4D-16, -4.6D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.957269 1 P dxx 17 -0.727426 1 P dyy - 19 -0.229843 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.406076D+00 - MO Center= 5.7D-17, 6.4D-17, 5.4D-17, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.863058 1 P s 14 2.590857 1 P dxx - 17 2.590857 1 P dyy 19 2.590857 1 P dzz - 2 0.629994 1 P s 1 0.203370 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 5 6 7 8 9 10 - overlap 1.000 1.000 0.689 0.710 0.682 1.000 0.815 0.766 0.852 0.987 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 16 15 14 17 18 19 - overlap 0.987 0.988 1.000 0.862 0.998 0.859 0.708 0.709 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7504 (Exact = 3.7500) - - - Task times cpu: 2.3s wall: 2.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M11-L Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 54.2 - Time prior to 1st pass: 54.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.2020878644 -3.41D+02 3.57D-02 1.02D-01 54.6 - 2.92D-02 1.08D-01 - d= 0,ls=0.0,diis 2 -341.2123724317 -1.03D-02 2.25D-02 1.72D-02 55.0 - 1.20D-02 7.62D-03 - d= 0,ls=0.0,diis 3 -341.2210453068 -8.67D-03 8.01D-03 5.71D-03 55.4 - 3.85D-03 2.25D-03 - d= 0,ls=0.0,diis 4 -341.2245358860 -3.49D-03 3.94D-04 5.45D-06 55.8 - 8.47D-05 6.70D-07 - d= 0,ls=0.0,diis 5 -341.2245385524 -2.67D-06 1.01D-04 8.42D-07 56.2 - 3.32D-05 1.83D-07 - d= 0,ls=0.0,diis 6 -341.2245391586 -6.06D-07 3.73D-06 6.89D-10 56.6 - 2.29D-06 3.90D-10 - - - Total DFT energy = -341.224539158626 - One electron energy = -471.430076236372 - Coulomb energy = 153.379366728740 - Exchange-Corr. energy = -23.173829650995 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999986193 - - Total iterative time = 2.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.747687D+01 - MO Center= -2.2D-18, 6.0D-18, -2.0D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.998405 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.824947D+00 - MO Center= 1.4D-16, 3.3D-16, 1.9D-16, r^2= 8.7D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.058921 1 P s 1 0.299862 1 P s - 3 0.160298 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.679566D+00 - MO Center= -3.8D-18, 1.0D-16, -8.8D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.950436 1 P pz 6 -0.288616 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.679566D+00 - MO Center= -5.5D-17, 3.7D-17, 4.3D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.981836 1 P px 6 -0.156717 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.679566D+00 - MO Center= -2.4D-17, -3.1D-16, -6.2D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.938460 1 P py 7 0.291948 1 P pz - 5 0.150419 1 P px - - Vector 6 Occ=1.000000D+00 E=-5.355718D-01 - MO Center= 5.7D-15, 6.0D-15, 6.0D-15, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.778714 1 P s 2 0.353925 1 P s - 4 -0.333630 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.088374D-01 - MO Center= -3.8D-15, -6.9D-16, -4.3D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.525921 1 P pz 8 0.472015 1 P px - 13 -0.283332 1 P pz 11 -0.254291 1 P px - 9 0.210365 1 P py 7 -0.189181 1 P pz - 5 -0.169790 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.088374D-01 - MO Center= 9.7D-16, 1.5D-15, 2.1D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 -0.513787 1 P pz 8 0.509808 1 P px - 13 0.276795 1 P pz 11 -0.274651 1 P px - 7 0.184816 1 P pz 5 -0.183385 1 P px - - Vector 9 Occ=1.000000D+00 E=-2.088374D-01 - MO Center= 2.4D-15, -1.0D-15, 1.9D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.692551 1 P py 12 -0.373102 1 P py - 6 -0.249120 1 P py 8 -0.246865 1 P px - - Vector 10 Occ=0.000000D+00 E= 1.548195D-01 - MO Center= -1.2D-15, 1.0D-14, 2.6D-13, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.227887 1 P pz 10 1.136078 1 P pz - 7 -0.283806 1 P pz - - Vector 11 Occ=0.000000D+00 E= 1.548195D-01 - MO Center= 6.3D-14, 2.8D-13, -8.6D-15, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.198978 1 P py 9 1.109331 1 P py - 6 -0.277125 1 P py 11 0.265645 1 P px - 8 0.245783 1 P px - - Vector 12 Occ=0.000000D+00 E= 1.548195D-01 - MO Center= 2.2D-13, -4.8D-14, 4.5D-15, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.199629 1 P px 8 1.109933 1 P px - 5 -0.277275 1 P px 12 -0.265097 1 P py - 9 -0.245276 1 P py - - Vector 13 Occ=0.000000D+00 E= 1.648712D-01 - MO Center= -2.8D-13, -2.4D-13, -2.5D-13, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.861795 1 P s 3 1.522242 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.045919D-01 - MO Center= -1.8D-15, -2.8D-15, -2.4D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.427081 1 P dyz 16 0.967948 1 P dxz - 15 -0.161601 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 5.045919D-01 - MO Center= -3.7D-15, -2.3D-15, -6.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.354249 1 P dxy 14 0.596003 1 P dxx - 19 -0.433321 1 P dzz 17 -0.162682 1 P dyy - 18 0.161863 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 5.045919D-01 - MO Center= -8.5D-16, 3.9D-16, -2.2D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.424852 1 P dxz 18 -0.967838 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 5.045919D-01 - MO Center= -4.9D-16, -3.5D-15, -1.1D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.985048 1 P dyy 19 -0.615430 1 P dzz - 14 -0.369618 1 P dxx 15 0.166316 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 5.045919D-01 - MO Center= -1.4D-15, 6.6D-17, -1.6D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.054615 1 P dxy 14 -0.705829 1 P dxx - 19 0.653605 1 P dzz 16 0.177224 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.072878D+00 - MO Center= -4.3D-18, -4.8D-17, -4.6D-17, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.861609 1 P s 14 2.590680 1 P dxx - 17 2.590680 1 P dyy 19 2.590680 1 P dzz - 2 0.608868 1 P s 1 0.194580 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.747153D+01 - MO Center= 1.2D-18, -1.0D-18, 4.4D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.998415 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.808362D+00 - MO Center= 2.2D-16, 1.1D-16, 2.6D-16, r^2= 8.7D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.059671 1 P s 1 0.300133 1 P s - 3 0.165436 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.656976D+00 - MO Center= 2.1D-17, 4.9D-17, -1.0D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.858810 1 P pz 6 -0.437995 1 P py - 5 -0.247384 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.656976D+00 - MO Center= 1.4D-19, -3.3D-17, 2.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.770846 1 P py 5 -0.588550 1 P px - 7 0.223599 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.656976D+00 - MO Center= -2.3D-16, -1.1D-16, -9.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.763546 1 P px 6 0.452271 1 P py - 7 0.450601 1 P pz - - Vector 6 Occ=1.000000D+00 E=-4.331186D-01 - MO Center= 8.2D-15, 8.4D-15, 8.6D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.769450 1 P s 4 -0.469389 1 P s - 2 0.360099 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.102216D-01 - MO Center= -7.7D-15, -1.5D-15, 1.9D-15, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.581728 1 P px 11 -0.504040 1 P px - 5 -0.220945 1 P px 9 0.176648 1 P py - 12 -0.153057 1 P py - - Vector 8 Occ=0.000000D+00 E=-1.102216D-01 - MO Center= 2.4D-15, -5.1D-15, -7.3D-15, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.487880 1 P pz 13 -0.422725 1 P pz - 9 0.358546 1 P py 12 -0.310663 1 P py - 7 -0.185301 1 P pz - - Vector 9 Occ=0.000000D+00 E=-1.102216D-01 - MO Center= 7.2D-16, 1.9D-15, 5.7D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.460304 1 P py 12 -0.398832 1 P py - 10 -0.362747 1 P pz 13 0.314303 1 P pz - 6 -0.174827 1 P py 8 -0.167852 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.694774D-01 - MO Center= -1.1D-14, 9.3D-16, 1.8D-14, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.985427 1 P pz 13 0.959519 1 P pz - 8 -0.702353 1 P px 11 -0.683887 1 P px - 7 -0.251456 1 P pz 5 0.179223 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.694774D-01 - MO Center= 6.9D-14, 2.3D-14, 4.9D-14, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.949607 1 P px 11 0.924640 1 P px - 10 0.681603 1 P pz 13 0.663682 1 P pz - 9 0.313461 1 P py 12 0.305220 1 P py - 5 -0.242316 1 P px 7 -0.173928 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.694774D-01 - MO Center= -7.8D-15, 3.8D-14, -4.8D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.168807 1 P py 12 1.138077 1 P py - 6 -0.298250 1 P py 8 -0.263704 1 P px - 11 -0.256771 1 P px 10 -0.170128 1 P pz - 13 -0.165655 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.930698D-01 - MO Center= -4.7D-14, -5.9D-14, -5.9D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.832295 1 P s 3 1.595140 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.674360D-01 - MO Center= -2.0D-15, -2.3D-15, -2.0D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.385758 1 P dxy 18 0.881770 1 P dyz - 16 0.451820 1 P dxz 19 0.174121 1 P dzz - - Vector 15 Occ=0.000000D+00 E= 7.674360D-01 - MO Center= 2.7D-16, -2.8D-15, -5.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.461179 1 P dyz 15 -0.925735 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.674360D-01 - MO Center= -1.4D-15, 4.7D-16, -1.6D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.659018 1 P dxz 15 -0.429339 1 P dxy - 18 -0.214176 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 7.674360D-01 - MO Center= -1.8D-15, -2.1D-15, 4.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.877030 1 P dyy 14 0.852140 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 7.674360D-01 - MO Center= -8.9D-16, -6.6D-16, -2.5D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.980952 1 P dzz 14 -0.506698 1 P dxx - 17 -0.474254 1 P dyy 16 -0.199659 1 P dxz - 18 -0.200630 1 P dyz 15 -0.178978 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.286609D+00 - MO Center= -1.1D-16, -5.8D-17, -7.1D-17, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.843276 1 P s 14 2.590321 1 P dxx - 17 2.590321 1 P dyy 19 2.590321 1 P dzz - 2 0.602039 1 P s 1 0.192713 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 4 6 8 7 9 10 - overlap 1.000 1.000 0.964 0.706 0.708 0.997 0.660 0.762 0.841 0.814 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 11 13 15 14 16 17 14 19 - overlap 0.895 0.715 0.997 0.727 0.572 0.852 0.792 0.652 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7557 (Exact = 3.7500) - - - Task times cpu: 2.5s wall: 2.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 56.6 - Time prior to 1st pass: 56.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12860840 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.6063997426 -3.41D+02 1.71D-02 6.74D-02 57.0 - 1.21D-02 6.32D-02 - d= 0,ls=0.0,diis 2 -340.6263211324 -1.99D-02 2.93D-03 5.82D-04 57.3 - 2.48D-03 6.91D-04 - d= 0,ls=0.0,diis 3 -340.6267442498 -4.23D-04 6.58D-04 4.24D-05 57.7 - 2.88D-04 2.34D-05 - d= 0,ls=0.0,diis 4 -340.6267703687 -2.61D-05 2.13D-04 2.01D-06 58.0 - 2.17D-04 2.36D-06 - d= 0,ls=0.0,diis 5 -340.6267731041 -2.74D-06 2.26D-05 1.32D-08 58.4 - 4.77D-05 6.63D-08 - d= 0,ls=0.0,diis 6 -340.6267731582 -5.41D-08 2.69D-06 3.55D-10 58.7 - 3.25D-06 2.96D-10 - - - Total DFT energy = -340.626773158200 - One electron energy = -471.054717777412 - Coulomb energy = 152.924427703823 - Exchange-Corr. energy = -22.496483084612 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999988191 - - Total iterative time = 2.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.754469D+01 - MO Center= 2.1D-18, 6.1D-18, 2.6D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996887 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.681388D+00 - MO Center= -2.4D-16, -2.0D-16, -1.6D-16, r^2= 9.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.036187 1 P s 1 0.295547 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.886176D+00 - MO Center= 3.0D-16, 1.4D-16, 4.0D-16, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.759323 1 P pz 5 0.611388 1 P px - 6 0.197929 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.886176D+00 - MO Center= -7.1D-17, 1.5D-16, 1.5D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.973141 1 P py 7 -0.191006 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.886176D+00 - MO Center= -8.9D-18, -6.3D-18, 2.8D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.780827 1 P px 7 -0.613586 1 P pz - - Vector 6 Occ=1.000000D+00 E=-6.944071D-01 - MO Center= -4.9D-16, -3.6D-16, -7.3D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.611399 1 P s 4 -0.463000 1 P s - 2 0.365014 1 P s - - Vector 7 Occ=1.000000D+00 E=-3.351068D-01 - MO Center= 3.4D-16, 2.0D-16, 6.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.662408 1 P pz 8 0.376886 1 P px - 13 -0.319815 1 P pz 7 -0.235280 1 P pz - 11 -0.181963 1 P px - - Vector 8 Occ=1.000000D+00 E=-3.351068D-01 - MO Center= 3.0D-16, 4.2D-16, -2.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.603858 1 P py 8 0.386901 1 P px - 12 -0.291547 1 P py 10 -0.261895 1 P pz - 6 -0.214484 1 P py 11 -0.186798 1 P px - - Vector 9 Occ=1.000000D+00 E=-3.351068D-01 - MO Center= -1.4D-16, 2.8D-16, 2.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.539621 1 P px 9 -0.464954 1 P py - 10 -0.274869 1 P pz 11 -0.260532 1 P px - 12 0.224483 1 P py 5 -0.191668 1 P px - 6 0.165147 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.036519D-01 - MO Center= -4.2D-15, 2.6D-16, 6.4D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.212731 1 P px 8 1.096969 1 P px - 5 -0.270997 1 P px 13 -0.209495 1 P pz - 10 -0.189498 1 P pz - - Vector 11 Occ=0.000000D+00 E= 3.036519D-01 - MO Center= -6.6D-16, -1.1D-14, 2.3D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.206907 1 P py 9 1.091701 1 P py - 6 -0.269695 1 P py 13 -0.260447 1 P pz - 10 -0.235586 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.036519D-01 - MO Center= -2.4D-15, -2.4D-15, -1.2D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.191634 1 P pz 10 1.077886 1 P pz - 7 -0.266283 1 P pz 12 0.240790 1 P py - 11 0.231821 1 P px 9 0.217805 1 P py - 8 0.209692 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.396447D-01 - MO Center= 7.2D-15, 1.2D-14, 8.5D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.834103 1 P s 3 1.490784 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.273104D-01 - MO Center= 9.2D-17, 8.4D-17, -8.6D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.250255 1 P dxz 18 1.194531 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 7.273104D-01 - MO Center= 6.1D-17, 1.4D-16, -8.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.152981 1 P dxy 18 0.939809 1 P dyz - 16 -0.882788 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 7.273104D-01 - MO Center= -6.6D-17, 2.6D-16, 2.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.289544 1 P dxy 18 -0.824776 1 P dyz - 16 0.809699 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 7.273104D-01 - MO Center= 9.1D-17, 1.7D-16, -2.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.921742 1 P dxx 17 -0.790523 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 7.273104D-01 - MO Center= 1.7D-16, -2.1D-16, -2.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.990749 1 P dzz 17 -0.610520 1 P dyy - 14 -0.380228 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.268737D+00 - MO Center= 2.3D-17, -8.6D-18, -3.6D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.891617 1 P s 14 2.589712 1 P dxx - 17 2.589712 1 P dyy 19 2.589712 1 P dzz - 2 0.638482 1 P s 1 0.205874 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.753335D+01 - MO Center= 6.7D-18, -1.1D-18, -6.0D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996919 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.661483D+00 - MO Center= -2.7D-16, -3.0D-16, -1.2D-16, r^2= 9.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.036948 1 P s 1 0.295701 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.861229D+00 - MO Center= -1.0D-16, -4.5D-18, 4.7D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.954986 1 P pz 6 -0.210510 1 P py - 5 -0.180331 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.861229D+00 - MO Center= 2.3D-16, -5.2D-17, -2.8D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.941034 1 P px 6 -0.301522 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.861229D+00 - MO Center= 7.5D-17, 4.0D-16, 7.2D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.923906 1 P py 5 0.266023 1 P px - 7 0.253892 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.439249D-01 - MO Center= -7.6D-17, 8.7D-17, -1.2D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.726550 1 P s 4 -0.441309 1 P s - 2 0.375083 1 P s - - Vector 7 Occ=0.000000D+00 E= 1.699261D-02 - MO Center= 2.2D-15, 2.1D-15, 2.3D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.352176 1 P pz 13 -0.342629 1 P pz - 8 0.329527 1 P px 11 -0.320595 1 P px - 9 0.315006 1 P py 12 -0.306467 1 P py - - Vector 8 Occ=0.000000D+00 E= 1.699261D-02 - MO Center= 1.3D-16, 2.8D-16, -1.9D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 -0.419442 1 P pz 13 0.408072 1 P pz - 9 0.387015 1 P py 12 -0.376524 1 P py - 7 0.163476 1 P pz 6 -0.150837 1 P py - - Vector 9 Occ=0.000000D+00 E= 1.699261D-02 - MO Center= 1.1D-16, 1.7D-16, 1.7D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.465965 1 P px 11 -0.453334 1 P px - 9 -0.287812 1 P py 12 0.280010 1 P py - 5 -0.181608 1 P px 10 -0.178564 1 P pz - 13 0.173724 1 P pz - - Vector 10 Occ=0.000000D+00 E= 3.748071D-01 - MO Center= 3.7D-14, 3.5D-14, 3.9D-14, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.747928 1 P pz 13 0.709451 1 P pz - 8 0.703433 1 P px 9 0.670874 1 P py - 11 0.667245 1 P px 12 0.636361 1 P py - 7 -0.193155 1 P pz 5 -0.181664 1 P px - 6 -0.173256 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.748071D-01 - MO Center= 9.3D-17, 3.6D-16, -4.1D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 -0.876944 1 P pz 9 0.848587 1 P py - 13 -0.831830 1 P pz 12 0.804932 1 P py - 7 0.226474 1 P pz 6 -0.219151 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.748071D-01 - MO Center= 2.7D-16, -4.1D-17, -2.5D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.997153 1 P px 11 0.945854 1 P px - 9 -0.578027 1 P py 12 -0.548290 1 P py - 10 -0.419354 1 P pz 13 -0.397781 1 P pz - 5 -0.257518 1 P px - - Vector 13 Occ=0.000000D+00 E= 4.216595D-01 - MO Center= -3.9D-14, -3.7D-14, -4.1D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.839377 1 P s 3 1.545464 1 P s - - Vector 14 Occ=0.000000D+00 E= 8.798613D-01 - MO Center= 3.3D-16, 3.1D-16, 1.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.913849 1 P dzz 14 -0.634942 1 P dxx - 18 0.526146 1 P dyz 17 -0.278907 1 P dyy - 16 0.249861 1 P dxz 15 -0.169174 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 8.798613D-01 - MO Center= -6.6D-16, -1.6D-16, -1.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.618131 1 P dxz 18 0.443618 1 P dyz - 19 -0.230816 1 P dzz 14 0.154889 1 P dxx - - Vector 16 Occ=0.000000D+00 E= 8.798613D-01 - MO Center= -1.7D-16, -3.0D-16, -4.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.474991 1 P dyz 15 0.720443 1 P dxy - 16 -0.428814 1 P dxz 19 -0.201109 1 P dzz - - Vector 17 Occ=0.000000D+00 E= 8.798613D-01 - MO Center= -1.8D-16, -5.8D-16, 4.6D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.559896 1 P dxy 18 -0.584145 1 P dyz - 16 0.367085 1 P dxz 19 0.173860 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 8.798613D-01 - MO Center= 2.2D-16, -3.3D-16, 1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.947739 1 P dyy 14 -0.745422 1 P dxx - 19 -0.202317 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.402992D+00 - MO Center= -2.4D-17, -1.9D-17, -3.3D-17, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.864398 1 P s 14 2.590913 1 P dxx - 17 2.590913 1 P dyy 19 2.590913 1 P dzz - 2 0.631149 1 P s 1 0.203309 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 8 9 12 - overlap 1.000 1.000 0.607 0.839 0.722 1.000 0.835 0.839 0.975 0.893 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 10 13 15 16 17 18 14 19 - overlap 0.822 0.791 1.000 0.842 0.864 0.930 0.942 0.869 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7504 (Exact = 3.7500) - - - Task times cpu: 2.2s wall: 2.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.30 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 WPBE Exchange (E Weintraub, TM Henderson, GE Scuseria, J.Chem.Theory.Comput. 5, 754 (2009) doi:10.1021/ct800530u) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.30 - Short-Range HF : F - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 58.8 - Time prior to 1st pass: 58.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12860840 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.5398069879 -3.41D+02 1.69D-02 4.44D-02 59.1 - 7.95D-03 3.17D-02 - d= 0,ls=0.0,diis 2 -340.5575957490 -1.78D-02 2.74D-03 6.03D-04 59.5 - 3.19D-03 7.33D-04 - d= 0,ls=0.0,diis 3 -340.5581404991 -5.45D-04 7.50D-04 4.36D-05 59.9 - 4.21D-04 3.32D-05 - d= 0,ls=0.0,diis 4 -340.5581861171 -4.56D-05 2.54D-04 2.35D-06 60.3 - 4.11D-04 6.55D-06 - d= 0,ls=0.0,diis 5 -340.5581924320 -6.31D-06 3.00D-05 4.42D-08 60.6 - 4.28D-05 5.16D-08 - d= 0,ls=0.0,diis 6 -340.5581925016 -6.96D-08 2.52D-06 3.98D-10 61.0 - 1.89D-06 1.19D-10 - - - Total DFT energy = -340.558192501640 - One electron energy = -471.188787615830 - Coulomb energy = 153.077336669035 - Exchange-Corr. energy = -22.446741554845 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989073 - - Total iterative time = 2.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.653380D+01 - MO Center= -2.9D-18, 1.5D-18, 2.0D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996761 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.474897D+00 - MO Center= -8.9D-17, 1.1D-16, 8.5D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.041174 1 P s 1 0.297437 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.697058D+00 - MO Center= -1.1D-17, -3.4D-17, 5.0D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.965299 1 P px 6 0.224969 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.697058D+00 - MO Center= 6.7D-19, -9.9D-17, -1.4D-16, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.715408 1 P py 7 0.682909 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.697058D+00 - MO Center= -4.7D-18, -5.3D-17, 2.4D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.718365 1 P pz 6 0.653578 1 P py - 5 -0.215340 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.834334D-01 - MO Center= 8.9D-17, 3.8D-16, 2.3D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.582061 1 P s 4 -0.475517 1 P s - 2 0.359519 1 P s - - Vector 7 Occ=1.000000D+00 E=-3.358461D-01 - MO Center= -1.3D-16, 7.0D-17, -7.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.642576 1 P px 10 0.386685 1 P pz - 11 -0.294409 1 P px 5 -0.227441 1 P px - 9 -0.197319 1 P py 13 -0.177167 1 P pz - - Vector 8 Occ=1.000000D+00 E=-3.358461D-01 - MO Center= -1.4D-16, -9.1D-17, 2.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.632913 1 P pz 9 0.356568 1 P py - 13 -0.289981 1 P pz 8 -0.271377 1 P px - 7 -0.224021 1 P pz 12 -0.163368 1 P py - - Vector 9 Occ=1.000000D+00 E=-3.358461D-01 - MO Center= -6.6D-17, 4.9D-17, 9.9D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.659765 1 P py 8 0.338844 1 P px - 12 -0.302284 1 P py 6 -0.233525 1 P py - 10 -0.226408 1 P pz 11 -0.155248 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.155689D-01 - MO Center= -1.3D-15, -2.9D-15, -2.1D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.135724 1 P py 9 1.016534 1 P py - 11 0.499183 1 P px 8 0.446796 1 P px - 6 -0.249930 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.155689D-01 - MO Center= 3.9D-15, -1.5D-15, 1.7D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.133574 1 P px 8 1.014610 1 P px - 12 -0.501261 1 P py 9 -0.448655 1 P py - 5 -0.249457 1 P px - - Vector 12 Occ=0.000000D+00 E= 3.155689D-01 - MO Center= 2.9D-18, 4.8D-17, -1.0D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.238526 1 P pz 10 1.108547 1 P pz - 7 -0.272553 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.659109D-01 - MO Center= -2.8D-15, 4.8D-15, 8.5D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.830875 1 P s 3 1.511491 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.318041D-01 - MO Center= 6.3D-17, -2.1D-17, -5.3D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.727628 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 7.318041D-01 - MO Center= -4.7D-17, 1.5D-16, 2.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.533937 1 P dyz 16 -0.794826 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 7.318041D-01 - MO Center= 5.7D-17, 2.9D-17, -1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.537976 1 P dxz 18 0.796629 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 7.318041D-01 - MO Center= -1.7D-18, -2.9D-16, -3.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.882185 1 P dzz 17 0.848906 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 7.318041D-01 - MO Center= -3.9D-17, -9.1D-17, 6.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.999446 1 P dxx 17 -0.528544 1 P dyy - 19 -0.470902 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.316110D+00 - MO Center= 3.7D-17, 3.8D-18, -2.8D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.889258 1 P s 14 2.590003 1 P dxx - 17 2.590003 1 P dyy 19 2.590003 1 P dzz - 2 0.633311 1 P s 1 0.204392 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.652245D+01 - MO Center= 3.4D-18, -9.9D-20, -2.9D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996787 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.462455D+00 - MO Center= -3.3D-17, -3.4D-17, 7.1D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.041679 1 P s 1 0.297525 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.680265D+00 - MO Center= 2.3D-17, -3.7D-17, -4.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.848477 1 P px 7 -0.518973 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.680265D+00 - MO Center= 5.1D-17, -3.4D-18, -3.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.849027 1 P pz 5 0.516585 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.680265D+00 - MO Center= -7.7D-18, 3.8D-17, 4.6D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.992995 1 P py - - Vector 6 Occ=1.000000D+00 E=-5.195790D-01 - MO Center= -2.3D-17, 8.0D-17, -1.1D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.660023 1 P s 4 -0.467345 1 P s - 2 0.365466 1 P s - - Vector 7 Occ=0.000000D+00 E= 2.020586D-02 - MO Center= -1.2D-16, -5.2D-18, 4.5D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.549566 1 P px 11 -0.520128 1 P px - 5 -0.211732 1 P px 10 -0.197849 1 P pz - 13 0.187251 1 P pz - - Vector 8 Occ=0.000000D+00 E= 2.020586D-02 - MO Center= -2.5D-17, -1.3D-16, 6.5D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.416221 1 P py 12 -0.393925 1 P py - 10 -0.386181 1 P pz 13 0.365495 1 P pz - 6 -0.160358 1 P py - - Vector 9 Occ=0.000000D+00 E= 2.020586D-02 - MO Center= -5.8D-18, 1.1D-17, 1.2D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.409789 1 P py 10 0.391016 1 P pz - 12 -0.387838 1 P py 13 -0.370070 1 P pz - 6 -0.157880 1 P py 7 -0.150647 1 P pz - - Vector 10 Occ=0.000000D+00 E= 3.775442D-01 - MO Center= -3.9D-17, 2.1D-16, 1.6D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.210511 1 P px 11 1.155381 1 P px - 5 -0.309942 1 P px 10 0.157706 1 P pz - 13 0.150523 1 P pz - - Vector 11 Occ=0.000000D+00 E= 3.775442D-01 - MO Center= -2.1D-16, 1.9D-16, -5.5D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.995780 1 P pz 13 0.950429 1 P pz - 9 -0.689047 1 P py 12 -0.657666 1 P py - 7 -0.254961 1 P pz 6 0.176425 1 P py - 8 -0.169454 1 P px 11 -0.161737 1 P px - - Vector 12 Occ=0.000000D+00 E= 3.775442D-01 - MO Center= 9.4D-17, 2.7D-16, 1.7D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.007681 1 P py 12 0.961789 1 P py - 10 0.691831 1 P pz 13 0.660323 1 P pz - 6 -0.258009 1 P py 7 -0.177138 1 P pz - - Vector 13 Occ=0.000000D+00 E= 4.394678D-01 - MO Center= 8.9D-17, -6.3D-16, 6.8D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.832984 1 P s 3 1.523400 1 P s - - Vector 14 Occ=0.000000D+00 E= 8.769924D-01 - MO Center= -6.2D-17, -2.5D-17, -5.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.546607 1 P dyz 16 0.690270 1 P dxz - 15 0.362678 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 8.769924D-01 - MO Center= -3.6D-16, 9.8D-17, -3.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.346633 1 P dxz 18 -0.779458 1 P dyz - 15 0.760936 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 8.769924D-01 - MO Center= 2.4D-16, -7.7D-17, 4.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.513090 1 P dxy 16 -0.842678 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 8.769924D-01 - MO Center= 2.1D-17, 3.5D-16, -5.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.955286 1 P dyy 19 -0.733712 1 P dzz - 14 -0.221574 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 8.769924D-01 - MO Center= -7.2D-17, -5.3D-17, 2.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.975144 1 P dxx 19 -0.679460 1 P dzz - 17 -0.295683 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.383019D+00 - MO Center= 3.5D-17, 1.3D-17, 8.5D-19, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.877958 1 P s 14 2.590369 1 P dxx - 17 2.590369 1 P dyy 19 2.590369 1 P dzz - 2 0.629128 1 P s 1 0.203206 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 8 9 8 12 - overlap 1.000 1.000 0.862 0.729 0.766 1.000 0.696 0.773 0.687 0.755 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 11 13 16 15 14 17 18 19 - overlap 0.922 0.818 1.000 0.855 0.724 0.765 0.967 0.967 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7502 (Exact = 3.7500) - - - Task times cpu: 2.3s wall: 2.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 VS98 Exchange (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 61.1 - Time prior to 1st pass: 61.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.6451914929 -3.41D+02 2.35D-02 6.21D-02 61.5 - 5.36D-03 3.75D-02 - d= 0,ls=0.0,diis 2 -340.6618295730 -1.66D-02 7.70D-03 2.73D-03 61.8 - 6.85D-03 2.42D-03 - d= 0,ls=0.0,diis 3 -340.6637261783 -1.90D-03 2.59D-03 6.75D-04 62.1 - 1.31D-03 3.97D-04 - d= 0,ls=0.0,diis 4 -340.6640748420 -3.49D-04 1.53D-04 1.03D-06 62.5 - 2.36D-04 2.11D-06 - d= 0,ls=0.0,diis 5 -340.6640772138 -2.37D-06 8.55D-06 2.13D-08 62.8 - 3.65D-05 6.11D-08 - d= 0,ls=0.0,diis 6 -340.6640772560 -4.23D-08 1.46D-07 2.20D-12 63.1 - 1.93D-07 4.00D-12 - - - Total DFT energy = -340.664077256034 - One electron energy = -471.248567641809 - Coulomb energy = 153.145246909812 - Exchange-Corr. energy = -22.560756524036 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989616 - - Total iterative time = 2.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.660247D+01 - MO Center= -2.5D-18, -2.3D-18, 2.0D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996265 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.418542D+00 - MO Center= -1.3D-17, -1.4D-17, -5.5D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.040541 1 P s 1 0.298306 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.634916D+00 - MO Center= 6.2D-17, -3.9D-17, 5.3D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.785292 1 P px 7 0.550827 1 P pz - 6 -0.262835 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.634916D+00 - MO Center= -1.0D-17, 2.6D-17, -7.0D-18, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.888754 1 P py 7 0.446154 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.634916D+00 - MO Center= -4.8D-17, 3.2D-17, 9.7D-18, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.697648 1 P pz 5 -0.610125 1 P px - 6 -0.360847 1 P py - - Vector 6 Occ=1.000000D+00 E=-5.408645D-01 - MO Center= -1.0D-16, -7.3D-17, 9.5D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.601115 1 P s 4 -0.452819 1 P s - 2 0.362578 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.219616D-01 - MO Center= 2.9D-17, 2.5D-16, -1.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.782772 1 P py 12 -0.346771 1 P py - 6 -0.276838 1 P py - - Vector 8 Occ=1.000000D+00 E=-2.219616D-01 - MO Center= 6.4D-17, -1.4D-16, -5.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.778870 1 P pz 13 -0.345043 1 P pz - 7 -0.275458 1 P pz - - Vector 9 Occ=1.000000D+00 E=-2.219616D-01 - MO Center= 1.7D-16, 8.2D-19, 7.6D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.779064 1 P px 11 -0.345129 1 P px - 5 -0.275527 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.450236D-01 - MO Center= 1.8D-16, 4.1D-16, 7.5D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.181437 1 P py 9 1.050399 1 P py - 13 0.373721 1 P pz 10 0.332270 1 P pz - 6 -0.257865 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.450236D-01 - MO Center= -9.6D-16, -2.9D-15, 9.5D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.184652 1 P pz 10 1.053258 1 P pz - 12 -0.365356 1 P py 9 -0.324833 1 P py - 7 -0.258566 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.450236D-01 - MO Center= 5.6D-15, -5.6D-16, 2.2D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.234936 1 P px 8 1.097965 1 P px - 5 -0.269542 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.693991D-01 - MO Center= -4.9D-15, 3.0D-15, -1.0D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.836538 1 P s 3 1.535397 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.095859D-01 - MO Center= 1.7D-18, -1.2D-16, -6.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.932259 1 P dyy 19 -0.748694 1 P dzz - 18 -0.190046 1 P dyz 14 -0.183565 1 P dxx - 16 0.158310 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 6.095859D-01 - MO Center= 5.4D-17, 2.7D-16, 3.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.703028 1 P dyz 16 0.263020 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 6.095859D-01 - MO Center= -2.2D-17, 1.1D-16, 1.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.468154 1 P dxz 15 0.848850 1 P dxy - 18 -0.236821 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 6.095859D-01 - MO Center= 2.2D-16, -8.8D-17, 5.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.497982 1 P dxy 16 -0.862436 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 6.095859D-01 - MO Center= -2.5D-16, 2.4D-17, 5.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.975856 1 P dxx 19 -0.658250 1 P dzz - 17 -0.317606 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.266296D+00 - MO Center= 2.9D-17, -5.8D-17, 2.8D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.881149 1 P s 14 2.590671 1 P dxx - 17 2.590671 1 P dyy 19 2.590671 1 P dzz - 2 0.632510 1 P s 1 0.204399 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.658958D+01 - MO Center= 1.2D-19, -3.0D-18, -1.6D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996288 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.402246D+00 - MO Center= 1.9D-17, -3.7D-19, 5.4D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.043070 1 P s 1 0.299134 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.612569D+00 - MO Center= -1.6D-17, -2.2D-17, -1.3D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.768563 1 P pz 5 -0.459207 1 P px - 6 -0.437022 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.612569D+00 - MO Center= -2.2D-17, -5.3D-17, 2.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.782109 1 P py 7 0.576426 1 P pz - 5 0.220425 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.612569D+00 - MO Center= -8.6D-17, -2.6D-17, -1.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.856207 1 P px 6 -0.435736 1 P py - 7 0.263804 1 P pz - - Vector 6 Occ=1.000000D+00 E=-3.714674D-01 - MO Center= 1.5D-16, 2.4D-16, 1.9D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.601567 1 P s 4 -0.513871 1 P s - 2 0.362845 1 P s - - Vector 7 Occ=0.000000D+00 E=-6.454914D-02 - MO Center= -2.6D-17, -3.1D-16, -3.3D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.641822 1 P py 12 -0.493786 1 P py - 6 -0.238391 1 P py - - Vector 8 Occ=0.000000D+00 E=-6.454914D-02 - MO Center= 5.3D-17, -6.2D-17, -3.8D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.638626 1 P pz 13 -0.491327 1 P pz - 7 -0.237204 1 P pz - - Vector 9 Occ=0.000000D+00 E=-6.454914D-02 - MO Center= -1.0D-16, 3.8D-17, 1.2D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.637711 1 P px 11 -0.490623 1 P px - 5 -0.236864 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.338742D-01 - MO Center= 1.8D-16, -1.4D-15, 3.9D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.105921 1 P pz 13 1.105992 1 P pz - 9 -0.446426 1 P py 12 -0.446454 1 P py - 7 -0.278058 1 P pz - - Vector 11 Occ=0.000000D+00 E= 3.338742D-01 - MO Center= -3.4D-16, 1.8D-15, 4.4D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.100714 1 P py 12 1.100784 1 P py - 10 0.445282 1 P pz 13 0.445310 1 P pz - 6 -0.276749 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.338742D-01 - MO Center= 1.0D-15, -1.6D-16, -5.9D-17, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.187332 1 P px 11 1.187408 1 P px - 5 -0.298527 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.959454D-01 - MO Center= -1.6D-15, 1.9D-16, -4.5D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.820387 1 P s 3 1.573090 1 P s - - Vector 14 Occ=0.000000D+00 E= 8.313116D-01 - MO Center= -2.0D-16, 2.0D-16, -4.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.344872 1 P dxz 18 -0.888643 1 P dyz - 15 -0.538284 1 P dxy 19 -0.181542 1 P dzz - - Vector 15 Occ=0.000000D+00 E= 8.313116D-01 - MO Center= 3.2D-17, 5.6D-17, 3.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.439094 1 P dyz 16 0.877638 1 P dxz - 15 -0.325667 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 8.313116D-01 - MO Center= 4.7D-16, -7.7D-18, 4.8D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.588228 1 P dxy 16 0.631884 1 P dxz - 14 -0.157029 1 P dxx - - Vector 17 Occ=0.000000D+00 E= 8.313116D-01 - MO Center= 3.8D-17, -4.0D-16, 7.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.986349 1 P dxx 17 -0.527641 1 P dyy - 19 -0.458708 1 P dzz 15 0.259668 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 8.313116D-01 - MO Center= -3.4D-17, 1.8D-16, -5.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.854503 1 P dzz 17 0.828815 1 P dyy - 18 0.367260 1 P dyz - - Vector 19 Occ=0.000000D+00 E= 3.462822D+00 - MO Center= -3.9D-17, -3.3D-17, -2.7D-17, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.871029 1 P s 14 2.591036 1 P dxx - 17 2.591036 1 P dyy 19 2.591036 1 P dzz - 2 0.626937 1 P s 1 0.202726 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 8 9 11 - overlap 1.000 1.000 0.941 0.958 0.983 0.999 0.991 0.969 0.968 0.990 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 12 13 18 15 16 14 17 19 - overlap 0.986 0.989 0.999 0.913 0.876 0.749 0.676 0.941 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7512 (Exact = 3.7500) - - - Task times cpu: 2.1s wall: 2.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN1 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 63.2 - Time prior to 1st pass: 63.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.7463704041 -3.42D+02 1.78D-02 2.91D-02 63.6 - 5.17D-03 2.54D-03 - d= 0,ls=0.0,diis 2 -341.7668422465 -2.05D-02 3.08D-03 1.01D-03 63.9 - 3.16D-03 1.12D-03 - d= 0,ls=0.0,diis 3 -341.7677976234 -9.55D-04 1.33D-03 7.86D-05 64.3 - 1.62D-03 1.17D-04 - d= 0,ls=0.0,diis 4 -341.7679530080 -1.55D-04 2.27D-04 1.82D-06 64.6 - 3.90D-04 5.41D-06 - d= 0,ls=0.0,diis 5 -341.7679584901 -5.48D-06 2.95D-05 5.90D-08 64.9 - 2.82D-05 2.50D-08 - d= 0,ls=0.0,diis 6 -341.7679585347 -4.46D-08 2.76D-06 5.34D-10 65.3 - 6.09D-07 4.55D-11 - - - Total DFT energy = -341.767958534731 - One electron energy = -471.696982807453 - Coulomb energy = 153.652844420558 - Exchange-Corr. energy = -23.723820147835 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990346 - - Total iterative time = 2.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-8.006588D+01 - MO Center= -3.8D-18, 2.1D-18, 5.0D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996938 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.586080D+00 - MO Center= 1.8D-17, 2.9D-17, -1.2D-16, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050928 1 P s 1 0.300779 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.489171D+00 - MO Center= -4.5D-17, 3.1D-17, 6.8D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.707747 1 P pz 5 -0.614994 1 P px - 6 0.343435 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.489171D+00 - MO Center= 2.2D-17, -5.3D-18, 7.2D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.732087 1 P px 7 0.674454 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.489171D+00 - MO Center= -4.9D-17, -5.2D-17, 4.5D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.934287 1 P py 5 0.287928 1 P px - 7 -0.203169 1 P pz - - Vector 6 Occ=1.000000D+00 E=-8.699782D-01 - MO Center= 1.6D-18, 1.1D-16, 2.4D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.589590 1 P s 4 -0.449393 1 P s - 2 0.347555 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.219602D-01 - MO Center= -1.5D-16, 1.8D-16, 2.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.724323 1 P py 12 -0.305113 1 P py - 8 -0.270570 1 P px 6 -0.247456 1 P py - 10 0.180679 1 P pz - - Vector 8 Occ=1.000000D+00 E=-4.219602D-01 - MO Center= -6.9D-17, 3.2D-17, -8.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.671930 1 P pz 8 0.422984 1 P px - 13 -0.283043 1 P pz 7 -0.229556 1 P pz - 11 -0.178177 1 P px - - Vector 9 Occ=1.000000D+00 E=-4.219602D-01 - MO Center= 2.8D-16, 5.7D-18, -5.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.615121 1 P px 10 -0.382574 1 P pz - 9 0.325209 1 P py 11 -0.259113 1 P px - 5 -0.210148 1 P px 13 0.161155 1 P pz - - Vector 10 Occ=0.000000D+00 E= 3.262988D-01 - MO Center= -2.2D-17, -8.2D-16, 8.6D-17, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.246550 1 P py 9 1.097512 1 P py - 6 -0.262347 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.262988D-01 - MO Center= 6.0D-16, -6.1D-17, 2.2D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.149764 1 P px 8 1.012298 1 P px - 13 0.481712 1 P pz 10 0.424118 1 P pz - 5 -0.241978 1 P px - - Vector 12 Occ=0.000000D+00 E= 3.262988D-01 - MO Center= -6.3D-17, 4.5D-17, 1.5D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.150220 1 P pz 10 1.012699 1 P pz - 11 -0.482292 1 P px 8 -0.424629 1 P px - 7 -0.242074 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.836320D-01 - MO Center= -4.9D-16, 9.3D-16, -4.1D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.837465 1 P s 3 1.458178 1 P s - 14 -0.154656 1 P dxx 17 -0.154656 1 P dyy - 19 -0.154656 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.163110D-01 - MO Center= 7.3D-17, 5.9D-17, -3.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.461406 1 P dxy 17 -0.493628 1 P dyy - 18 -0.344423 1 P dyz 19 0.306040 1 P dzz - 14 0.187588 1 P dxx - - Vector 15 Occ=0.000000D+00 E= 8.163110D-01 - MO Center= 3.6D-17, 6.8D-17, -2.5D-19, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.805740 1 P dxy 19 -0.808381 1 P dzz - 17 0.648807 1 P dyy 18 0.276385 1 P dyz - 16 -0.273140 1 P dxz 14 0.159574 1 P dxx - - Vector 16 Occ=0.000000D+00 E= 8.163110D-01 - MO Center= 3.5D-17, -1.1D-16, -1.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.649157 1 P dxz 18 -0.344125 1 P dyz - 17 0.221929 1 P dyy - - Vector 17 Occ=0.000000D+00 E= 8.163110D-01 - MO Center= -2.6D-16, 1.3D-16, -4.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.371711 1 P dyz 14 -0.534891 1 P dxx - 19 0.396014 1 P dzz 15 0.384882 1 P dxy - 16 0.214078 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 8.163110D-01 - MO Center= 2.6D-17, 9.4D-17, -8.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.897202 1 P dyz 14 0.801894 1 P dxx - 17 -0.516567 1 P dyy 16 0.399019 1 P dxz - 19 -0.285327 1 P dzz 15 -0.230732 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.554765D+00 - MO Center= 9.1D-19, -1.3D-17, -1.0D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.901209 1 P s 14 2.588625 1 P dxx - 17 2.588625 1 P dyy 19 2.588625 1 P dzz - 2 0.625326 1 P s 1 0.201847 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-8.004404D+01 - MO Center= -9.3D-19, -1.9D-18, 2.0D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997018 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.564758D+00 - MO Center= 6.6D-17, -2.7D-17, -1.7D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.051028 1 P s 1 0.300585 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.449902D+00 - MO Center= -1.0D-17, 1.1D-17, 1.9D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.897189 1 P pz 5 -0.436768 1 P px - - Vector 4 Occ=1.000000D+00 E=-5.449902D+00 - MO Center= -5.3D-17, -7.6D-17, 3.6D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.731903 1 P py 5 -0.612502 1 P px - 7 -0.291448 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.449902D+00 - MO Center= -5.3D-17, 1.1D-17, -1.8D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.678256 1 P py 5 0.655636 1 P px - 7 0.325411 1 P pz - - Vector 6 Occ=1.000000D+00 E=-6.283605D-01 - MO Center= -8.0D-17, 4.9D-17, -2.0D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.593433 1 P s 4 -0.484429 1 P s - 2 0.347557 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.746562D-02 - MO Center= 4.2D-17, -5.4D-17, 1.2D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.626712 1 P py 9 -0.462790 1 P py - 6 0.187185 1 P py - - Vector 8 Occ=0.000000D+00 E=-1.746562D-02 - MO Center= 2.0D-18, -8.5D-18, -3.9D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.639080 1 P px 8 -0.471924 1 P px - 5 0.190879 1 P px - - Vector 9 Occ=0.000000D+00 E=-1.746562D-02 - MO Center= -4.1D-17, 2.3D-18, 1.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.635451 1 P pz 10 -0.469243 1 P pz - 7 0.189795 1 P pz - - Vector 10 Occ=0.000000D+00 E= 3.866841D-01 - MO Center= -6.0D-17, -9.9D-17, 7.5D-17, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.249907 1 P py 12 1.100863 1 P py - 6 -0.321358 1 P py 10 -0.151040 1 P pz - - Vector 11 Occ=0.000000D+00 E= 3.866841D-01 - MO Center= -1.6D-15, -1.4D-16, -3.1D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.109122 1 P pz 13 0.976866 1 P pz - 8 0.610528 1 P px 11 0.537726 1 P px - 7 -0.285161 1 P pz 5 -0.156970 1 P px - - Vector 12 Occ=0.000000D+00 E= 3.866841D-01 - MO Center= 1.4D-16, 4.9D-17, 8.1D-17, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.101061 1 P px 11 0.969766 1 P px - 10 -0.594802 1 P pz 13 -0.523876 1 P pz - 5 -0.283089 1 P px 9 -0.201566 1 P py - 12 -0.177530 1 P py 7 0.152927 1 P pz - - Vector 13 Occ=0.000000D+00 E= 4.101962D-01 - MO Center= 1.4D-15, 6.7D-16, 2.9D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.828477 1 P s 3 1.433403 1 P s - 14 -0.170811 1 P dxx 17 -0.170811 1 P dyy - 19 -0.170811 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 9.282084D-01 - MO Center= 2.6D-16, -6.1D-17, -2.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.533797 1 P dxz 15 0.409401 1 P dxy - 14 -0.365906 1 P dxx 19 0.317840 1 P dzz - - Vector 15 Occ=0.000000D+00 E= 9.282084D-01 - MO Center= 1.2D-16, -2.4D-16, 1.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.579269 1 P dxy 16 -0.395927 1 P dxz - 18 -0.357724 1 P dyz 17 0.268012 1 P dyy - 19 -0.171736 1 P dzz - - Vector 16 Occ=0.000000D+00 E= 9.282084D-01 - MO Center= 3.4D-19, 3.9D-17, -2.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.900559 1 P dzz 16 -0.540948 1 P dxz - 18 -0.521376 1 P dyz 17 -0.461268 1 P dyy - 14 -0.439292 1 P dxx - - Vector 17 Occ=0.000000D+00 E= 9.282084D-01 - MO Center= -8.5D-17, 2.3D-16, 9.1D-19, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.600960 1 P dyz 16 -0.363698 1 P dxz - 15 0.293101 1 P dxy 14 -0.234538 1 P dxx - 19 0.233156 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 9.282084D-01 - MO Center= -4.0D-16, -4.9D-16, -6.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.844446 1 P dyy 14 0.780294 1 P dxx - 15 0.500355 1 P dxy 16 0.256534 1 P dxz - 18 0.178070 1 P dyz - - Vector 19 Occ=0.000000D+00 E= 3.575903D+00 - MO Center= -1.9D-17, -9.9D-18, -8.1D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.906980 1 P s 14 2.587767 1 P dxx - 17 2.587767 1 P dyy 19 2.587767 1 P dzz - 2 0.624962 1 P s 1 0.202132 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 9 8 10 - overlap 1.000 1.000 0.904 0.705 0.759 1.000 0.841 0.772 0.656 0.951 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 15 16 14 17 18 19 - overlap 0.756 0.743 1.000 0.672 0.718 0.857 0.889 0.745 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7504 (Exact = 3.7500) - - - Task times cpu: 2.1s wall: 2.1s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN1RPA Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 65.4 - Time prior to 1st pass: 65.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -342.0478931840 -3.42D+02 1.81D-02 3.05D-02 65.7 - 5.40D-03 2.77D-03 - d= 0,ls=0.0,diis 2 -342.0692820307 -2.14D-02 3.16D-03 1.06D-03 66.1 - 3.20D-03 1.15D-03 - d= 0,ls=0.0,diis 3 -342.0702729504 -9.91D-04 1.36D-03 8.25D-05 66.4 - 1.64D-03 1.21D-04 - d= 0,ls=0.0,diis 4 -342.0704345965 -1.62D-04 2.35D-04 1.93D-06 66.7 - 4.03D-04 5.75D-06 - d= 0,ls=0.0,diis 5 -342.0704404467 -5.85D-06 3.02D-05 6.18D-08 67.0 - 2.90D-05 2.63D-08 - d= 0,ls=0.0,diis 6 -342.0704404935 -4.68D-08 2.82D-06 5.59D-10 67.4 - 6.15D-07 4.75D-11 - - - Total DFT energy = -342.070440493519 - One electron energy = -471.736256144945 - Coulomb energy = 153.695567682927 - Exchange-Corr. energy = -24.029752031501 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990508 - - Total iterative time = 2.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-8.008454D+01 - MO Center= -5.1D-19, -4.1D-18, -2.8D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996938 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.604316D+00 - MO Center= 3.3D-17, -7.2D-17, -3.5D-17, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050946 1 P s 1 0.300784 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.507458D+00 - MO Center= 6.2D-17, -3.4D-17, 6.9D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.709582 1 P px 6 0.573784 1 P py - 7 0.405406 1 P pz - - Vector 4 Occ=1.000000D+00 E=-5.507458D+00 - MO Center= -7.9D-17, 2.7D-17, -5.5D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.811579 1 P py 5 -0.552901 1 P px - 7 -0.180912 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.507458D+00 - MO Center= -3.6D-17, 1.5D-17, 1.7D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.894430 1 P pz 5 -0.433455 1 P px - - Vector 6 Occ=1.000000D+00 E=-8.885268D-01 - MO Center= 1.5D-16, 3.8D-16, -2.4D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.590404 1 P s 4 -0.448000 1 P s - 2 0.347549 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.401606D-01 - MO Center= -1.9D-16, 1.0D-16, 1.4D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.757839 1 P py 12 -0.315612 1 P py - 6 -0.258651 1 P py 8 -0.232113 1 P px - - Vector 8 Occ=1.000000D+00 E=-4.401606D-01 - MO Center= -9.3D-17, 6.6D-17, 6.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.753949 1 P px 11 -0.313992 1 P px - 5 -0.257323 1 P px 9 0.216613 1 P py - - Vector 9 Occ=1.000000D+00 E=-4.401606D-01 - MO Center= 2.1D-16, -7.4D-17, 3.5D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.780498 1 P pz 13 -0.325049 1 P pz - 7 -0.266385 1 P pz - - Vector 10 Occ=0.000000D+00 E= 3.101745D-01 - MO Center= -5.5D-16, -9.1D-16, -1.2D-17, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.066283 1 P py 9 0.936730 1 P py - 11 0.647029 1 P px 8 0.568415 1 P px - 6 -0.223747 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.101745D-01 - MO Center= 5.5D-16, -3.4D-16, 7.3D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.009731 1 P pz 10 0.887048 1 P pz - 11 0.607694 1 P px 8 0.533859 1 P px - 12 -0.410765 1 P py 9 -0.360857 1 P py - 7 -0.211880 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.101745D-01 - MO Center= 4.6D-16, -4.2D-16, -5.2D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.877289 1 P px 8 0.770699 1 P px - 13 -0.732155 1 P pz 10 -0.643198 1 P pz - 12 -0.501884 1 P py 9 -0.440905 1 P py - 5 -0.184089 1 P px 7 0.153634 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.666114D-01 - MO Center= -3.7D-16, 1.7D-15, -5.8D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.837805 1 P s 3 1.458079 1 P s - 14 -0.154483 1 P dxx 17 -0.154483 1 P dyy - 19 -0.154483 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 7.979094D-01 - MO Center= 4.9D-17, -3.6D-18, 2.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.999339 1 P dzz 17 -0.522950 1 P dyy - 14 -0.476389 1 P dxx - - Vector 15 Occ=0.000000D+00 E= 7.979094D-01 - MO Center= 1.3D-17, 1.5D-16, -1.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.721473 1 P dyz 15 -0.175753 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.979094D-01 - MO Center= -3.9D-17, 1.5D-16, 2.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.485164 1 P dxz 15 0.888454 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 7.979094D-01 - MO Center= 1.2D-16, 1.5D-16, -9.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.476192 1 P dxy 16 -0.885764 1 P dxz - 18 0.183183 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 7.979094D-01 - MO Center= 1.3D-17, -5.1D-17, 3.9D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.878350 1 P dxx 17 -0.851292 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.536719D+00 - MO Center= 1.5D-17, 6.1D-18, -2.5D-18, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.901150 1 P s 14 2.588632 1 P dxx - 17 2.588632 1 P dyy 19 2.588632 1 P dzz - 2 0.625316 1 P s 1 0.201839 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-8.006261D+01 - MO Center= -1.8D-19, -2.8D-20, -2.4D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997018 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.582864D+00 - MO Center= -1.5D-17, -6.1D-17, 7.4D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.051062 1 P s 1 0.300595 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.467967D+00 - MO Center= -4.9D-17, -3.0D-17, 3.8D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.996838 1 P px - - Vector 4 Occ=1.000000D+00 E=-5.467967D+00 - MO Center= 2.6D-17, -9.4D-18, -1.4D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.943418 1 P pz 6 0.323277 1 P py - - Vector 5 Occ=1.000000D+00 E=-5.467967D+00 - MO Center= 3.0D-17, 2.9D-17, 6.3D-18, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.943956 1 P py 7 -0.322351 1 P pz - - Vector 6 Occ=1.000000D+00 E=-6.446205D-01 - MO Center= -1.1D-17, 5.1D-17, -8.1D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.595104 1 P s 4 -0.482803 1 P s - 2 0.347600 1 P s - - Vector 7 Occ=0.000000D+00 E=-3.256074D-02 - MO Center= -1.8D-16, -7.6D-17, -9.1D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.629349 1 P py 9 -0.472146 1 P py - 6 0.190275 1 P py - - Vector 8 Occ=0.000000D+00 E=-3.256074D-02 - MO Center= -1.5D-17, -3.1D-17, 3.7D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.627624 1 P px 8 -0.470851 1 P px - 5 0.189754 1 P px - - Vector 9 Occ=0.000000D+00 E=-3.256074D-02 - MO Center= 9.4D-18, -2.1D-17, 8.8D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.637278 1 P pz 10 -0.478094 1 P pz - 7 0.192673 1 P pz - - Vector 10 Occ=0.000000D+00 E= 3.722473D-01 - MO Center= 5.1D-17, -1.4D-15, -2.7D-16, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.264836 1 P py 12 1.117896 1 P py - 6 -0.324898 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.722473D-01 - MO Center= 1.5D-15, 2.8D-17, -5.3D-16, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.153975 1 P px 11 1.019914 1 P px - 10 -0.520024 1 P pz 13 -0.459611 1 P pz - 5 -0.296421 1 P px - - Vector 12 Occ=0.000000D+00 E= 3.722473D-01 - MO Center= -2.0D-16, 1.9D-16, -4.1D-16, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.153487 1 P pz 13 1.019483 1 P pz - 8 0.519157 1 P px 11 0.458845 1 P px - 7 -0.296296 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.951382D-01 - MO Center= -1.6D-15, 1.6D-15, 9.7D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.828909 1 P s 3 1.433896 1 P s - 14 -0.170355 1 P dxx 17 -0.170355 1 P dyy - 19 -0.170355 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 9.119522D-01 - MO Center= 6.7D-17, -2.0D-16, 2.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.578874 1 P dyz 16 -0.696695 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 9.119522D-01 - MO Center= 1.5D-16, 1.1D-16, -9.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.283652 1 P dxz 15 -1.023717 1 P dxy - 18 0.545019 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 9.119522D-01 - MO Center= -9.9D-18, -8.2D-17, -1.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.391708 1 P dxy 16 0.908538 1 P dxz - 18 0.445727 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 9.119522D-01 - MO Center= 5.2D-17, 6.8D-17, -6.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.953497 1 P dyy 14 -0.726192 1 P dxx - 19 -0.227305 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 9.119522D-01 - MO Center= -3.9D-16, 6.5D-17, -3.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.965377 1 P dzz 14 -0.683644 1 P dxx - 17 -0.281733 1 P dyy 16 0.184095 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.559113D+00 - MO Center= 2.5D-19, -2.3D-18, -4.7D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.906689 1 P s 14 2.587796 1 P dxx - 17 2.587796 1 P dyy 19 2.587796 1 P dzz - 2 0.624898 1 P s 1 0.202103 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 8 9 10 - overlap 1.000 1.000 0.702 0.844 0.800 1.000 0.832 0.861 0.935 0.839 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 11 13 18 14 16 15 17 19 - overlap 0.917 0.856 1.000 0.957 0.893 0.865 0.850 0.961 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7504 (Exact = 3.7500) - - - Task times cpu: 2.1s wall: 2.1s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN2 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 67.5 - Time prior to 1st pass: 67.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.7496999664 -3.42D+02 1.79D-02 2.96D-02 67.8 - 5.14D-03 2.55D-03 - d= 0,ls=0.0,diis 2 -341.7705245322 -2.08D-02 3.13D-03 1.03D-03 68.2 - 3.24D-03 1.15D-03 - d= 0,ls=0.0,diis 3 -341.7715185234 -9.94D-04 1.35D-03 8.05D-05 68.5 - 1.65D-03 1.20D-04 - d= 0,ls=0.0,diis 4 -341.7716773662 -1.59D-04 2.23D-04 1.80D-06 68.9 - 3.82D-04 5.20D-06 - d= 0,ls=0.0,diis 5 -341.7716825774 -5.21D-06 2.88D-05 5.68D-08 69.2 - 2.68D-05 2.28D-08 - d= 0,ls=0.0,diis 6 -341.7716826190 -4.16D-08 2.69D-06 5.12D-10 69.6 - 5.82D-07 4.27D-11 - - - Total DFT energy = -341.771682619001 - One electron energy = -471.706560920326 - Coulomb energy = 153.663396923046 - Exchange-Corr. energy = -23.728518621721 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990424 - - Total iterative time = 2.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-8.006500D+01 - MO Center= -2.8D-19, -7.7D-18, -1.4D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996937 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.585534D+00 - MO Center= 8.9D-17, -8.4D-17, -2.2D-17, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050901 1 P s 1 0.300771 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.488679D+00 - MO Center= 4.2D-18, 6.8D-18, 3.3D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.992162 1 P pz - - Vector 4 Occ=1.000000D+00 E=-5.488679D+00 - MO Center= -4.4D-17, -4.4D-17, 3.6D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.825117 1 P px 6 0.557606 1 P py - - Vector 5 Occ=1.000000D+00 E=-5.488679D+00 - MO Center= -5.5D-17, 7.9D-17, -3.7D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.820733 1 P py 5 -0.562202 1 P px - - Vector 6 Occ=1.000000D+00 E=-8.717295D-01 - MO Center= -7.1D-17, 2.4D-16, -2.5D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.589594 1 P s 4 -0.448601 1 P s - 2 0.347551 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.235157D-01 - MO Center= 2.2D-16, -7.6D-17, 6.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.656634 1 P py 8 -0.383307 1 P px - 12 -0.275128 1 P py 10 -0.232858 1 P pz - 6 -0.224271 1 P py 11 0.160605 1 P px - - Vector 8 Occ=1.000000D+00 E=-4.235157D-01 - MO Center= -2.9D-17, 1.4D-16, -5.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.691910 1 P px 9 0.389892 1 P py - 11 -0.289909 1 P px 5 -0.236319 1 P px - 12 -0.163364 1 P py - - Vector 9 Occ=1.000000D+00 E=-4.235157D-01 - MO Center= -4.6D-17, -4.3D-17, -1.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.759297 1 P pz 13 -0.318144 1 P pz - 7 -0.259335 1 P pz 9 0.221655 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.255170D-01 - MO Center= -3.4D-17, -1.9D-16, 3.5D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.245077 1 P pz 10 1.095083 1 P pz - 7 -0.261715 1 P pz - - Vector 11 Occ=0.000000D+00 E= 3.255170D-01 - MO Center= 6.6D-17, 3.1D-16, 8.4D-17, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.153131 1 P py 9 1.014214 1 P py - 11 0.470207 1 P px 8 0.413561 1 P px - 6 -0.242388 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.255170D-01 - MO Center= 4.3D-16, -1.2D-16, -8.9D-18, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.154503 1 P px 8 1.015421 1 P px - 12 -0.472366 1 P py 9 -0.415460 1 P py - 5 -0.242677 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.827299D-01 - MO Center= -5.8D-16, -2.3D-16, -3.9D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.837659 1 P s 3 1.457750 1 P s - 14 -0.154721 1 P dxx 17 -0.154721 1 P dyy - 19 -0.154721 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.145044D-01 - MO Center= 2.6D-16, 2.2D-16, -1.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.490053 1 P dxy 16 -0.800585 1 P dxz - 18 0.369330 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 8.145044D-01 - MO Center= 2.7D-16, 3.5D-16, -4.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.301172 1 P dyz 16 1.087444 1 P dxz - 15 0.265548 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 8.145044D-01 - MO Center= -6.6D-17, 1.9D-16, 1.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -1.078465 1 P dyz 16 1.054269 1 P dxz - 15 0.837480 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 8.145044D-01 - MO Center= -4.6D-18, 5.1D-17, -5.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.987938 1 P dzz 14 -0.609956 1 P dxx - 17 -0.377982 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 8.145044D-01 - MO Center= -1.9D-16, 1.7D-16, -3.6D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.911864 1 P dyy 14 -0.788825 1 P dxx - 16 -0.217451 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.553882D+00 - MO Center= 8.5D-18, 8.3D-18, 8.3D-18, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.901317 1 P s 14 2.588618 1 P dxx - 17 2.588618 1 P dyy 19 2.588618 1 P dzz - 2 0.625384 1 P s 1 0.201864 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-8.004289D+01 - MO Center= 2.6D-18, -4.5D-19, 7.4D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997018 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.563671D+00 - MO Center= -2.3D-17, -8.5D-17, 7.0D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.051046 1 P s 1 0.300591 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.448788D+00 - MO Center= -6.6D-17, 4.8D-17, 7.7D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.787114 1 P px 6 -0.610649 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.448788D+00 - MO Center= 3.3D-17, -5.6D-18, -1.7D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.732128 1 P py 5 0.592383 1 P px - 7 0.329994 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.448788D+00 - MO Center= -6.2D-17, -1.6D-17, -7.0D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.939970 1 P pz 6 -0.294826 1 P py - 5 -0.159246 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.254299D-01 - MO Center= 7.5D-17, 3.5D-17, -3.6D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.591819 1 P s 4 -0.487259 1 P s - 2 0.347517 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.608181D-02 - MO Center= -4.0D-17, 1.1D-16, 1.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.595599 1 P pz 10 -0.432074 1 P pz - 11 -0.245163 1 P px 8 0.177852 1 P px - 7 0.175421 1 P pz - - Vector 8 Occ=0.000000D+00 E=-1.608181D-02 - MO Center= -9.2D-17, -1.4D-16, -3.2D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.484058 1 P px 12 0.422124 1 P py - 8 -0.351157 1 P px 9 -0.306228 1 P py - - Vector 9 Occ=0.000000D+00 E=-1.608181D-02 - MO Center= -3.6D-17, 3.7D-17, -3.0D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.486471 1 P py 11 -0.364249 1 P px - 9 -0.352908 1 P py 8 0.264242 1 P px - 13 -0.240338 1 P pz 10 0.174352 1 P pz - - Vector 10 Occ=0.000000D+00 E= 3.879848D-01 - MO Center= -1.1D-16, -7.6D-17, -3.8D-16, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.233556 1 P px 11 1.082236 1 P px - 5 -0.317388 1 P px 9 0.250978 1 P py - 12 0.220191 1 P py 10 0.164360 1 P pz - - Vector 11 Occ=0.000000D+00 E= 3.879848D-01 - MO Center= -3.7D-16, -5.6D-16, 1.9D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.231641 1 P pz 13 1.080555 1 P pz - 7 -0.316895 1 P pz 9 -0.289218 1 P py - 12 -0.253740 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.879848D-01 - MO Center= -7.4D-17, -4.2D-16, -2.0D-16, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.210384 1 P py 12 1.061906 1 P py - 6 -0.311426 1 P py 8 -0.280935 1 P px - 10 0.260216 1 P pz 11 -0.246473 1 P px - 13 0.228296 1 P pz - - Vector 13 Occ=0.000000D+00 E= 4.112261D-01 - MO Center= 7.2D-17, 1.2D-15, -1.8D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.827722 1 P s 3 1.433647 1 P s - 14 -0.171119 1 P dxx 17 -0.171119 1 P dyy - 19 -0.171119 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 9.314203D-01 - MO Center= 2.5D-16, -9.4D-17, -5.6D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.510015 1 P dxy 18 -0.794005 1 P dyz - 16 -0.233237 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 9.314203D-01 - MO Center= 2.0D-16, 8.9D-17, 3.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.501176 1 P dyz 15 0.811540 1 P dxy - 16 0.256869 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 9.314203D-01 - MO Center= 4.4D-16, -8.2D-17, 1.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.695567 1 P dxz 18 -0.334074 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 9.314203D-01 - MO Center= -2.1D-16, 1.4D-16, -7.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.990698 1 P dzz 14 -0.499314 1 P dxx - 17 -0.491384 1 P dyy 15 0.224604 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 9.314203D-01 - MO Center= -1.5D-16, -5.4D-17, -9.4D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.869865 1 P dyy 14 0.860330 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.578182D+00 - MO Center= -7.1D-18, -1.4D-17, 2.9D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.907081 1 P s 14 2.587748 1 P dxx - 17 2.587748 1 P dyy 19 2.587748 1 P dzz - 2 0.624921 1 P s 1 0.202129 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 9 8 7 11 - overlap 1.000 1.000 0.901 0.876 0.942 1.000 0.955 0.918 0.921 0.919 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 10 13 14 15 16 17 18 19 - overlap 0.757 0.792 1.000 0.711 0.817 0.742 0.978 0.982 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 2.2s wall: 2.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN3 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 69.7 - Time prior to 1st pass: 69.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.7498607218 -3.42D+02 1.79D-02 2.96D-02 70.0 - 5.14D-03 2.55D-03 - d= 0,ls=0.0,diis 2 -341.7706989862 -2.08D-02 3.13D-03 1.03D-03 70.4 - 3.25D-03 1.16D-03 - d= 0,ls=0.0,diis 3 -341.7716944244 -9.95D-04 1.35D-03 8.05D-05 70.7 - 1.65D-03 1.20D-04 - d= 0,ls=0.0,diis 4 -341.7718532953 -1.59D-04 2.23D-04 1.79D-06 71.1 - 3.81D-04 5.18D-06 - d= 0,ls=0.0,diis 5 -341.7718584854 -5.19D-06 2.87D-05 5.66D-08 71.4 - 2.67D-05 2.27D-08 - d= 0,ls=0.0,diis 6 -341.7718585268 -4.14D-08 2.69D-06 5.11D-10 71.7 - 5.81D-07 4.26D-11 - - - Total DFT energy = -341.771858526828 - One electron energy = -471.706880806800 - Coulomb energy = 153.663751071566 - Exchange-Corr. energy = -23.728728791594 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990427 - - Total iterative time = 2.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-8.006497D+01 - MO Center= -1.4D-18, 1.9D-18, 9.2D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996937 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.585515D+00 - MO Center= 5.4D-17, 2.8D-17, -2.0D-17, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050900 1 P s 1 0.300770 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.488662D+00 - MO Center= -4.1D-17, 6.3D-18, -3.3D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.998106 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.488662D+00 - MO Center= -5.6D-17, -3.8D-18, -4.2D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.794345 1 P px 7 0.604531 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.488662D+00 - MO Center= 1.3D-17, 1.4D-17, 2.4D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.794710 1 P pz 5 -0.604350 1 P px - - Vector 6 Occ=1.000000D+00 E=-8.718078D-01 - MO Center= -2.0D-16, -3.1D-16, 7.9D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.589586 1 P s 4 -0.448575 1 P s - 2 0.347551 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.235876D-01 - MO Center= -1.0D-16, 3.8D-18, 3.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.773897 1 P py 12 -0.324198 1 P py - 6 -0.264319 1 P py 8 -0.182682 1 P px - - Vector 8 Occ=1.000000D+00 E=-4.235876D-01 - MO Center= 8.0D-17, -3.6D-17, 1.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.721950 1 P px 11 -0.302437 1 P px - 10 0.288678 1 P pz 5 -0.246577 1 P px - 9 0.166835 1 P py - - Vector 9 Occ=1.000000D+00 E=-4.235876D-01 - MO Center= 3.1D-17, 1.3D-16, -3.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.740914 1 P pz 13 -0.310381 1 P pz - 8 -0.278920 1 P px 7 -0.253054 1 P pz - - Vector 10 Occ=0.000000D+00 E= 3.254778D-01 - MO Center= -7.9D-17, -4.2D-16, -6.2D-18, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.246642 1 P py 9 1.096418 1 P py - 6 -0.262033 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.254778D-01 - MO Center= 7.5D-16, -9.0D-17, -1.1D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.247441 1 P px 8 1.097121 1 P px - 5 -0.262200 1 P px - - Vector 12 Occ=0.000000D+00 E= 3.254778D-01 - MO Center= 3.0D-17, -3.9D-17, -5.6D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.246700 1 P pz 10 1.096469 1 P pz - 7 -0.262045 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.826834D-01 - MO Center= -7.5D-16, 2.9D-16, 2.7D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.837665 1 P s 3 1.457731 1 P s - 14 -0.154725 1 P dxx 17 -0.154725 1 P dyy - 19 -0.154725 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.144236D-01 - MO Center= 4.1D-19, 1.5D-16, 2.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.557076 1 P dyz 14 -0.362413 1 P dxx - 16 0.339643 1 P dxz 15 -0.233770 1 P dxy - 19 0.234777 1 P dzz - - Vector 15 Occ=0.000000D+00 E= 8.144236D-01 - MO Center= 2.3D-16, 3.0D-16, -7.6D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.611869 1 P dxy 16 -0.496866 1 P dxz - 18 0.218030 1 P dyz 14 -0.189258 1 P dxx - - Vector 16 Occ=0.000000D+00 E= 8.144236D-01 - MO Center= 1.5D-16, 1.2D-16, 2.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.298187 1 P dxz 15 0.571788 1 P dxy - 14 0.562484 1 P dxx 19 -0.286650 1 P dzz - 17 -0.275835 1 P dyy 18 0.196176 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 8.144236D-01 - MO Center= -3.9D-16, 7.5D-17, 2.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.975870 1 P dxz 14 -0.718153 1 P dxx - 18 -0.693106 1 P dyz 17 0.358754 1 P dyy - 19 0.359400 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 8.144236D-01 - MO Center= 1.3D-18, 1.4D-16, 1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.877629 1 P dyy 19 -0.851068 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.553841D+00 - MO Center= -1.4D-18, -5.2D-18, -6.2D-18, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.901323 1 P s 14 2.588618 1 P dxx - 17 2.588618 1 P dyy 19 2.588618 1 P dzz - 2 0.625387 1 P s 1 0.201865 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-8.004285D+01 - MO Center= 2.5D-18, -3.0D-18, 1.2D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997018 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.563635D+00 - MO Center= 6.0D-17, -2.1D-17, 5.1D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.051047 1 P s 1 0.300592 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.448751D+00 - MO Center= -6.3D-17, 2.3D-17, 1.3D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.860646 1 P px 7 -0.462079 1 P pz - 6 -0.203959 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.448751D+00 - MO Center= -8.4D-18, -2.7D-17, -5.9D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.847404 1 P py 5 0.390706 1 P px - 7 0.353671 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.448751D+00 - MO Center= -3.4D-17, -3.3D-17, -1.9D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.810696 1 P pz 6 -0.485938 1 P py - 5 0.320101 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.253028D-01 - MO Center= 1.5D-16, 7.7D-18, -3.0D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.591763 1 P s 4 -0.487375 1 P s - 2 0.347516 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.602297D-02 - MO Center= 7.5D-17, -1.9D-17, -6.0D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.653410 1 P py 9 -0.473620 1 P py - 6 0.192322 1 P py - - Vector 8 Occ=0.000000D+00 E=-1.602297D-02 - MO Center= -1.9D-16, -9.3D-17, 5.6D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.648321 1 P px 8 -0.469931 1 P px - 5 0.190825 1 P px - - Vector 9 Occ=0.000000D+00 E=-1.602297D-02 - MO Center= 8.4D-17, -4.4D-17, 2.9D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.648281 1 P pz 10 -0.469902 1 P pz - 7 0.190813 1 P pz - - Vector 10 Occ=0.000000D+00 E= 3.880316D-01 - MO Center= -3.4D-16, -2.6D-16, -2.6D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.217590 1 P py 12 1.068034 1 P py - 8 0.354531 1 P px 6 -0.313291 1 P py - 11 0.310985 1 P px - - Vector 11 Occ=0.000000D+00 E= 3.880316D-01 - MO Center= 2.7D-15, -7.0D-16, -3.4D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.218920 1 P px 11 1.069201 1 P px - 9 -0.355120 1 P py 5 -0.313633 1 P px - 12 -0.311501 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.880316D-01 - MO Center= -4.0D-16, 1.2D-16, -1.4D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.268149 1 P pz 13 1.112383 1 P pz - 7 -0.326300 1 P pz - - Vector 13 Occ=0.000000D+00 E= 4.112640D-01 - MO Center= -2.9D-15, 1.3D-15, 1.5D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.827691 1 P s 3 1.433661 1 P s - 14 -0.171130 1 P dxx 17 -0.171130 1 P dyy - 19 -0.171130 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 9.315600D-01 - MO Center= 2.7D-16, 2.1D-16, 6.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.195305 1 P dxz 18 1.042250 1 P dyz - 15 0.625210 1 P dxy 19 0.176767 1 P dzz - - Vector 15 Occ=0.000000D+00 E= 9.315600D-01 - MO Center= 5.0D-17, 2.1D-16, -1.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.409475 1 P dxy 18 -0.917701 1 P dyz - 14 -0.211697 1 P dxx 19 0.201028 1 P dzz - - Vector 16 Occ=0.000000D+00 E= 9.315600D-01 - MO Center= 5.3D-16, -4.8D-16, 6.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.247960 1 P dxz 18 -0.986207 1 P dyz - 15 -0.549383 1 P dxy 19 -0.222015 1 P dzz - 17 0.182240 1 P dyy - - Vector 17 Occ=0.000000D+00 E= 9.315600D-01 - MO Center= 6.9D-17, 9.3D-17, -2.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.936875 1 P dzz 15 -0.554950 1 P dxy - 14 -0.496294 1 P dxx 17 -0.440581 1 P dyy - 18 -0.224931 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 9.315600D-01 - MO Center= -1.2D-16, 1.9D-16, 5.5D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.873529 1 P dyy 14 0.837266 1 P dxx - 18 -0.219866 1 P dyz - - Vector 19 Occ=0.000000D+00 E= 3.578275D+00 - MO Center= -1.1D-17, -1.7D-18, -9.9D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.907083 1 P s 14 2.587747 1 P dxx - 17 2.587747 1 P dyy 19 2.587747 1 P dzz - 2 0.624918 1 P s 1 0.202128 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 8 9 10 - overlap 1.000 1.000 0.837 0.735 0.887 1.000 0.933 0.819 0.850 0.921 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 14 15 14 16 17 19 - overlap 0.921 0.964 1.000 0.666 0.735 0.659 0.579 0.785 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 2.2s wall: 2.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN4 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 71.9 - Time prior to 1st pass: 71.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.7507861843 -3.42D+02 1.79D-02 2.97D-02 72.2 - 5.13D-03 2.55D-03 - d= 0,ls=0.0,diis 2 -341.7716853329 -2.09D-02 3.14D-03 1.04D-03 72.5 - 3.26D-03 1.16D-03 - d= 0,ls=0.0,diis 3 -341.7726871145 -1.00D-03 1.35D-03 8.06D-05 72.9 - 1.65D-03 1.20D-04 - d= 0,ls=0.0,diis 4 -341.7728453499 -1.58D-04 2.19D-04 1.75D-06 73.2 - 3.75D-04 5.03D-06 - d= 0,ls=0.0,diis 5 -341.7728503602 -5.01D-06 2.83D-05 5.50D-08 73.6 - 2.62D-05 2.18D-08 - d= 0,ls=0.0,diis 6 -341.7728504001 -3.99D-08 2.66D-06 4.99D-10 73.9 - 5.74D-07 4.13D-11 - - - Total DFT energy = -341.772850400095 - One electron energy = -471.707937814793 - Coulomb energy = 153.664934613746 - Exchange-Corr. energy = -23.729847199049 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990439 - - Total iterative time = 2.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-8.006486D+01 - MO Center= 1.6D-18, -5.7D-18, 2.3D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996937 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.585459D+00 - MO Center= 1.9D-16, 4.2D-17, -1.3D-16, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050894 1 P s 1 0.300768 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.488612D+00 - MO Center= -4.0D-17, -7.3D-17, 2.0D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.877448 1 P pz 6 -0.446312 1 P py - 5 -0.167061 1 P px - - Vector 4 Occ=1.000000D+00 E=-5.488612D+00 - MO Center= -2.2D-17, 8.7D-17, -2.0D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.693850 1 P px 6 -0.684732 1 P py - 7 -0.216182 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.488612D+00 - MO Center= -4.2D-17, -1.7D-17, -5.8D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.698343 1 P px 6 0.573557 1 P py - 7 0.424699 1 P pz - - Vector 6 Occ=1.000000D+00 E=-8.722216D-01 - MO Center= -3.3D-16, -1.7D-17, 2.9D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.589512 1 P s 4 -0.448490 1 P s - 2 0.347547 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.239796D-01 - MO Center= -3.6D-17, 1.2D-16, 1.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.551264 1 P pz 8 0.505454 1 P px - 9 0.270699 1 P py 13 -0.230749 1 P pz - 11 -0.211574 1 P px 7 -0.188274 1 P pz - 5 -0.172629 1 P px - - Vector 8 Occ=1.000000D+00 E=-4.239796D-01 - MO Center= 2.1D-16, -1.6D-16, -8.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.613267 1 P px 10 -0.434360 1 P pz - 9 -0.260553 1 P py 11 -0.256702 1 P px - 5 -0.209451 1 P px 13 0.181815 1 P pz - - Vector 9 Occ=1.000000D+00 E=-4.239796D-01 - MO Center= 1.4D-18, 3.5D-16, -2.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.701062 1 P py 10 -0.374290 1 P pz - 12 -0.293451 1 P py 6 -0.239435 1 P py - 13 0.156671 1 P pz - - Vector 10 Occ=0.000000D+00 E= 3.252447D-01 - MO Center= 1.8D-17, 1.1D-17, -2.0D-17, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.214042 1 P py 9 1.067582 1 P py - 11 0.279268 1 P px 6 -0.255135 1 P py - 8 0.245578 1 P px - - Vector 11 Occ=0.000000D+00 E= 3.252447D-01 - MO Center= 1.2D-15, -4.4D-16, 1.6D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.216042 1 P px 8 1.069341 1 P px - 12 -0.278951 1 P py 5 -0.255556 1 P px - 9 -0.245299 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.252447D-01 - MO Center= -4.7D-17, -1.7D-16, 1.4D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.245675 1 P pz 10 1.095399 1 P pz - 7 -0.261783 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.824009D-01 - MO Center= -9.1D-16, 4.9D-16, -1.5D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.837686 1 P s 3 1.457633 1 P s - 14 -0.154755 1 P dxx 17 -0.154755 1 P dyy - 19 -0.154755 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.139976D-01 - MO Center= -2.3D-16, 5.5D-16, 5.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.554323 1 P dxy 19 0.405923 1 P dzz - 14 -0.270101 1 P dxx 18 0.238818 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 8.139976D-01 - MO Center= 4.1D-17, 1.7D-16, -1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.698579 1 P dyz 16 0.252862 1 P dxz - 15 -0.219054 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 8.139976D-01 - MO Center= 9.9D-17, -6.0D-17, -1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.684808 1 P dxz 15 0.257710 1 P dxy - 18 -0.224237 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 8.139976D-01 - MO Center= -2.4D-18, -1.4D-17, -6.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.892900 1 P dzz 15 -0.684566 1 P dxy - 14 -0.561976 1 P dxx 17 -0.330924 1 P dyy - 16 0.281022 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 8.139976D-01 - MO Center= -1.1D-16, 1.6D-16, -1.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.930452 1 P dyy 14 -0.780504 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.553603D+00 - MO Center= -1.3D-17, -2.5D-18, -5.6D-18, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.901355 1 P s 14 2.588615 1 P dxx - 17 2.588615 1 P dyy 19 2.588615 1 P dzz - 2 0.625400 1 P s 1 0.201869 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-8.004272D+01 - MO Center= -7.4D-19, -1.7D-18, -6.3D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997018 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.563507D+00 - MO Center= 2.5D-17, -1.5D-19, 9.1D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.051052 1 P s 1 0.300593 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.448622D+00 - MO Center= -8.3D-17, -5.2D-17, 5.1D-18, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.752240 1 P px 6 0.584981 1 P py - 7 0.296262 1 P pz - - Vector 4 Occ=1.000000D+00 E=-5.448622D+00 - MO Center= 1.3D-17, -2.5D-17, -1.7D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.731121 1 P py 5 -0.648306 1 P px - 7 0.202486 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.448622D+00 - MO Center= 1.8D-17, 1.1D-17, -1.0D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.931164 1 P pz 6 -0.345106 1 P py - - Vector 6 Occ=1.000000D+00 E=-6.246594D-01 - MO Center= -2.4D-17, -4.0D-17, -6.5D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.591523 1 P s 4 -0.487966 1 P s - 2 0.347516 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.586489D-02 - MO Center= -2.9D-17, -9.4D-17, -2.5D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.632862 1 P py 9 -0.455548 1 P py - 6 0.185265 1 P py - - Vector 8 Occ=0.000000D+00 E=-1.586489D-02 - MO Center= 1.4D-17, -5.7D-17, -6.7D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.553219 1 P px 8 -0.398220 1 P px - 13 -0.343542 1 P pz 10 0.247289 1 P pz - 5 0.161950 1 P px - - Vector 9 Occ=0.000000D+00 E=-1.586489D-02 - MO Center= -1.3D-16, 2.0D-16, -8.0D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.550486 1 P pz 10 -0.396252 1 P pz - 11 0.321070 1 P px 8 -0.231113 1 P px - 7 0.161150 1 P pz 12 -0.153488 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.878473D-01 - MO Center= -9.9D-16, -6.7D-16, -1.6D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.945172 1 P py 8 0.848061 1 P px - 12 0.827816 1 P py 11 0.742763 1 P px - 6 -0.243271 1 P py 5 -0.218276 1 P px - - Vector 11 Occ=0.000000D+00 E= 3.878473D-01 - MO Center= 3.0D-18, 4.2D-16, 2.7D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.937647 1 P px 9 -0.846349 1 P py - 11 0.821226 1 P px 12 -0.741263 1 P py - 5 -0.241334 1 P px 6 0.217836 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.878473D-01 - MO Center= 4.2D-17, 5.0D-18, 5.6D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.262636 1 P pz 13 1.105863 1 P pz - 7 -0.324981 1 P pz - - Vector 13 Occ=0.000000D+00 E= 4.113666D-01 - MO Center= 9.9D-16, 8.1D-16, -8.6D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.827533 1 P s 3 1.433755 1 P s - 14 -0.171175 1 P dxx 17 -0.171175 1 P dyy - 19 -0.171175 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 9.322687D-01 - MO Center= -1.3D-16, 6.8D-17, -2.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.329615 1 P dxy 16 -1.100191 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 9.322687D-01 - MO Center= -1.7D-17, 4.2D-18, 8.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.311705 1 P dyz 16 0.804651 1 P dxz - 15 0.793445 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 9.322687D-01 - MO Center= -5.5D-17, 9.4D-17, 2.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -1.120561 1 P dyz 16 1.067852 1 P dxz - 15 0.768107 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 9.322687D-01 - MO Center= -2.3D-16, -5.9D-16, -2.6D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.973282 1 P dyy 14 -0.674820 1 P dxx - 19 -0.298462 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 9.322687D-01 - MO Center= -2.6D-16, 9.6D-17, 6.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.952801 1 P dzz 14 -0.737016 1 P dxx - 17 -0.215785 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.578726D+00 - MO Center= -1.9D-17, -2.3D-18, 1.1D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.907084 1 P s 14 2.587745 1 P dxx - 17 2.587745 1 P dyy 19 2.587745 1 P dzz - 2 0.624903 1 P s 1 0.202126 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 9 8 7 10 - overlap 1.000 1.000 0.991 0.998 0.990 1.000 0.784 0.939 0.764 0.840 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 14 15 16 18 17 19 - overlap 0.838 0.959 1.000 0.730 0.752 0.743 0.901 0.984 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 2.1s wall: 2.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN5 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 74.0 - Time prior to 1st pass: 74.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.7500431172 -3.42D+02 1.79D-02 2.97D-02 74.4 - 5.14D-03 2.55D-03 - d= 0,ls=0.0,diis 2 -341.7708997448 -2.09D-02 3.13D-03 1.04D-03 74.7 - 3.25D-03 1.16D-03 - d= 0,ls=0.0,diis 3 -341.7718972666 -9.98D-04 1.35D-03 8.06D-05 75.0 - 1.65D-03 1.20D-04 - d= 0,ls=0.0,diis 4 -341.7720562429 -1.59D-04 2.22D-04 1.79D-06 75.4 - 3.81D-04 5.16D-06 - d= 0,ls=0.0,diis 5 -341.7720614087 -5.17D-06 2.87D-05 5.64D-08 75.7 - 2.66D-05 2.25D-08 - d= 0,ls=0.0,diis 6 -341.7720614499 -4.12D-08 2.69D-06 5.09D-10 76.0 - 5.79D-07 4.24D-11 - - - Total DFT energy = -341.772061449910 - One electron energy = -471.707323828448 - Coulomb energy = 153.664241026504 - Exchange-Corr. energy = -23.728978647965 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990431 - - Total iterative time = 2.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-8.006492D+01 - MO Center= 1.5D-18, -1.5D-18, -3.1D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996937 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.585488D+00 - MO Center= 2.1D-17, -3.6D-17, -2.7D-17, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050898 1 P s 1 0.300770 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.488636D+00 - MO Center= 3.4D-17, -8.6D-18, 8.0D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.916014 1 P pz 5 0.386893 1 P px - - Vector 4 Occ=1.000000D+00 E=-5.488636D+00 - MO Center= -2.6D-17, -3.7D-17, -3.5D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.736513 1 P px 6 0.565469 1 P py - 7 -0.367178 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.488636D+00 - MO Center= -1.2D-17, 1.9D-17, 4.1D-18, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.817932 1 P py 5 -0.552168 1 P px - 7 0.152070 1 P pz - - Vector 6 Occ=1.000000D+00 E=-8.718993D-01 - MO Center= 1.7D-16, 9.4D-17, 7.9D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.589582 1 P s 4 -0.448538 1 P s - 2 0.347550 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.236697D-01 - MO Center= 9.4D-17, -9.9D-17, -8.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.724533 1 P py 10 -0.308848 1 P pz - 12 -0.303437 1 P py 6 -0.247456 1 P py - - Vector 8 Occ=1.000000D+00 E=-4.236697D-01 - MO Center= -3.9D-17, 1.9D-16, 1.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.726793 1 P px 11 -0.304383 1 P px - 5 -0.248228 1 P px 10 0.242035 1 P pz - 9 0.213692 1 P py - - Vector 9 Occ=1.000000D+00 E=-4.236697D-01 - MO Center= -1.5D-16, -6.4D-17, 2.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.691741 1 P pz 8 -0.303491 1 P px - 13 -0.289703 1 P pz 9 0.248719 1 P py - 7 -0.236256 1 P pz - - Vector 10 Occ=0.000000D+00 E= 3.254374D-01 - MO Center= 1.0D-16, 8.9D-17, 1.2D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.240800 1 P pz 10 1.091223 1 P pz - 7 -0.260788 1 P pz - - Vector 11 Occ=0.000000D+00 E= 3.254374D-01 - MO Center= 4.0D-16, 2.0D-17, -1.3D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.241720 1 P px 8 1.092033 1 P px - 5 -0.260982 1 P px - - Vector 12 Occ=0.000000D+00 E= 3.254374D-01 - MO Center= -1.3D-16, -2.8D-16, 5.4D-17, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.245800 1 P py 9 1.095620 1 P py - 6 -0.261839 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.826352D-01 - MO Center= -4.9D-16, 2.1D-16, -1.2D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.837674 1 P s 3 1.457708 1 P s - 14 -0.154729 1 P dxx 17 -0.154729 1 P dyy - 19 -0.154729 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.143291D-01 - MO Center= -5.7D-17, -1.1D-16, -3.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.514862 1 P dyz 16 0.813925 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 8.143291D-01 - MO Center= 7.7D-17, -1.2D-16, 4.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.449766 1 P dxz 18 -0.760617 1 P dyz - 15 -0.564379 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 8.143291D-01 - MO Center= 1.4D-16, 2.6D-16, 5.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.635329 1 P dxy 16 0.483454 1 P dxz - 18 -0.288181 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 8.143291D-01 - MO Center= -5.5D-17, 7.8D-17, -1.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.896859 1 P dxx 17 -0.816413 1 P dyy - 18 0.194703 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 8.143291D-01 - MO Center= -1.1D-16, -6.0D-17, -9.2D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.995251 1 P dzz 17 -0.572459 1 P dyy - 14 -0.422793 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.553794D+00 - MO Center= -4.1D-18, 4.0D-18, 1.5D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.901329 1 P s 14 2.588617 1 P dxx - 17 2.588617 1 P dyy 19 2.588617 1 P dzz - 2 0.625390 1 P s 1 0.201866 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-8.004280D+01 - MO Center= 9.7D-19, 1.5D-19, 4.1D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997018 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.563587D+00 - MO Center= 3.3D-17, -2.1D-17, 4.9D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.051048 1 P s 1 0.300592 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.448703D+00 - MO Center= -4.5D-18, 6.2D-17, -7.4D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.824290 1 P pz 6 -0.560454 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.448703D+00 - MO Center= -1.1D-16, 4.4D-18, -4.9D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.983709 1 P px - - Vector 5 Occ=1.000000D+00 E=-5.448703D+00 - MO Center= 5.4D-18, 1.8D-17, 1.0D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.818733 1 P py 7 0.547382 1 P pz - 5 0.160870 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.251518D-01 - MO Center= 5.2D-17, 5.4D-19, -1.0D-19, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.591674 1 P s 4 -0.487534 1 P s - 2 0.347514 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.600647D-02 - MO Center= 9.0D-17, -1.9D-17, 5.7D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.622689 1 P py 9 -0.450484 1 P py - 13 0.199240 1 P pz 6 0.183005 1 P py - - Vector 8 Occ=0.000000D+00 E=-1.600647D-02 - MO Center= -4.4D-17, -1.5D-18, 6.3D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.506294 1 P px 13 -0.399872 1 P pz - 8 -0.366278 1 P px 10 0.289288 1 P pz - - Vector 9 Occ=0.000000D+00 E=-1.600647D-02 - MO Center= 1.4D-17, 7.4D-17, 5.1D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.477927 1 P pz 11 0.413648 1 P px - 10 -0.345756 1 P pz 8 -0.299253 1 P px - 12 -0.168790 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.879452D-01 - MO Center= -2.6D-16, -2.2D-16, -7.2D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.098700 1 P pz 13 0.963342 1 P pz - 8 0.629283 1 P px 11 0.551756 1 P px - 7 -0.282724 1 P pz 5 -0.161931 1 P px - - Vector 11 Occ=0.000000D+00 E= 3.879452D-01 - MO Center= -3.5D-15, 2.7D-16, 2.0D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.100584 1 P px 11 0.964993 1 P px - 10 -0.632761 1 P pz 13 -0.554806 1 P pz - 5 -0.283209 1 P px 7 0.162826 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.879452D-01 - MO Center= -1.2D-16, -1.1D-15, -7.4D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.265855 1 P py 12 1.109903 1 P py - 6 -0.325738 1 P py - - Vector 13 Occ=0.000000D+00 E= 4.112936D-01 - MO Center= 3.6D-15, 1.3D-15, -1.6D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.827648 1 P s 3 1.433681 1 P s - 14 -0.171145 1 P dxx 17 -0.171145 1 P dyy - 19 -0.171145 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 9.317263D-01 - MO Center= 7.2D-18, 8.0D-18, -3.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.617876 1 P dxz 18 -0.617065 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 9.317263D-01 - MO Center= 2.7D-16, 3.3D-16, 9.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.572628 1 P dyz 16 0.608829 1 P dxz - 15 0.393692 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 9.317263D-01 - MO Center= -2.7D-16, -3.1D-16, 5.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.670927 1 P dxy 18 -0.380358 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 9.317263D-01 - MO Center= 1.3D-16, -7.7D-17, -1.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.992081 1 P dyy 19 -0.597743 1 P dzz - 14 -0.394338 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 9.317263D-01 - MO Center= 8.3D-17, -7.9D-17, 3.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.909367 1 P dxx 19 -0.797910 1 P dzz - 15 -0.217205 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.578390D+00 - MO Center= -1.2D-17, 4.3D-18, -5.2D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.907087 1 P s 14 2.587746 1 P dxx - 17 2.587746 1 P dyy 19 2.587746 1 P dzz - 2 0.624916 1 P s 1 0.202128 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 9 8 10 - overlap 1.000 1.000 0.725 0.714 0.666 1.000 0.717 0.704 0.747 0.870 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 15 14 16 17 18 19 - overlap 0.876 0.955 1.000 0.963 0.945 0.937 0.748 0.745 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 2.1s wall: 2.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PW91 LDA Correlation (JP Perdew, Y Wang, Phys.Rev.B 45, 13244 (1992) doi:10.1103/PhysRevB.45.13244) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 76.1 - Time prior to 1st pass: 76.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.7443708053 -3.42D+02 1.79D-02 2.95D-02 76.5 - 5.12D-03 2.53D-03 - d= 0,ls=0.0,diis 2 -341.7651442603 -2.08D-02 3.13D-03 1.03D-03 76.8 - 3.24D-03 1.15D-03 - d= 0,ls=0.0,diis 3 -341.7661399165 -9.96D-04 1.35D-03 8.07D-05 77.1 - 1.66D-03 1.21D-04 - d= 0,ls=0.0,diis 4 -341.7663000542 -1.60D-04 2.25D-04 1.83D-06 77.5 - 3.86D-04 5.29D-06 - d= 0,ls=0.0,diis 5 -341.7663053811 -5.33D-06 2.91D-05 5.79D-08 77.8 - 2.71D-05 2.32D-08 - d= 0,ls=0.0,diis 6 -341.7663054236 -4.25D-08 2.71D-06 5.18D-10 78.1 - 5.82D-07 4.34D-11 - - - Total DFT energy = -341.766305423569 - One electron energy = -471.704379832788 - Coulomb energy = 153.661028019967 - Exchange-Corr. energy = -23.722953610747 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990419 - - Total iterative time = 2.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-8.006480D+01 - MO Center= -4.9D-18, -3.2D-18, -5.5D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996938 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.585214D+00 - MO Center= -5.6D-18, -2.5D-17, 7.8D-17, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050898 1 P s 1 0.300769 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.488362D+00 - MO Center= -5.8D-17, 9.4D-18, -1.4D-18, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.949829 1 P py 5 0.307145 1 P px - - Vector 4 Occ=1.000000D+00 E=-5.488362D+00 - MO Center= 4.2D-17, 3.5D-18, -3.0D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.905616 1 P pz 5 0.406026 1 P px - - Vector 5 Occ=1.000000D+00 E=-5.488362D+00 - MO Center= 1.9D-17, 2.0D-17, -7.6D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.858972 1 P px 7 -0.419968 1 P pz - 6 -0.287787 1 P py - - Vector 6 Occ=1.000000D+00 E=-8.715471D-01 - MO Center= -3.1D-18, -1.3D-16, -2.3D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.589516 1 P s 4 -0.448665 1 P s - 2 0.347550 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.233489D-01 - MO Center= 5.5D-18, -1.2D-16, -6.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.702900 1 P pz 9 0.365905 1 P py - 13 -0.294627 1 P pz 7 -0.240083 1 P pz - 12 -0.153373 1 P py - - Vector 8 Occ=1.000000D+00 E=-4.233489D-01 - MO Center= -2.9D-17, -2.5D-16, 1.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.702055 1 P py 10 -0.369999 1 P pz - 12 -0.294273 1 P py 6 -0.239795 1 P py - 13 0.155089 1 P pz - - Vector 9 Occ=1.000000D+00 E=-4.233489D-01 - MO Center= 5.7D-17, 1.4D-16, -9.1D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.790919 1 P px 11 -0.331521 1 P px - 5 -0.270147 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.256362D-01 - MO Center= -1.3D-16, 1.8D-16, 1.1D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.246614 1 P pz 10 1.096517 1 P pz - 7 -0.262067 1 P pz - - Vector 11 Occ=0.000000D+00 E= 3.256362D-01 - MO Center= 1.4D-16, -7.8D-17, -3.4D-17, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.176024 1 P px 8 1.034427 1 P px - 12 0.416326 1 P py 9 0.366199 1 P py - 5 -0.247227 1 P px - - Vector 12 Occ=0.000000D+00 E= 3.256362D-01 - MO Center= -6.7D-16, 1.8D-15, -1.4D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.175383 1 P py 9 1.033862 1 P py - 11 -0.415564 1 P px 8 -0.365528 1 P px - 6 -0.247092 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.828626D-01 - MO Center= 5.1D-16, -2.0D-15, -8.5D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.837643 1 P s 3 1.457723 1 P s - 14 -0.154742 1 P dxx 17 -0.154742 1 P dyy - 19 -0.154742 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.146771D-01 - MO Center= 1.6D-16, -1.7D-16, 2.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.835929 1 P dyy 14 0.826993 1 P dxx - 15 0.468270 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 8.146771D-01 - MO Center= -1.3D-18, -1.4D-17, -2.6D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.711008 1 P dyz 16 0.159061 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 8.146771D-01 - MO Center= 3.3D-16, -4.7D-17, 2.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.721318 1 P dxz 18 -0.164713 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 8.146771D-01 - MO Center= 8.9D-17, 4.2D-16, -1.4D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.610504 1 P dxy 14 -0.350297 1 P dxx - 19 0.251956 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 8.146771D-01 - MO Center= 8.3D-17, 1.0D-16, -1.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.961969 1 P dzz 17 -0.537967 1 P dyy - 15 -0.428372 1 P dxy 14 -0.424002 1 P dxx - 18 -0.164337 1 P dyz - - Vector 19 Occ=0.000000D+00 E= 3.554088D+00 - MO Center= 1.4D-18, 1.0D-17, -2.7D-18, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.901332 1 P s 14 2.588617 1 P dxx - 17 2.588617 1 P dyy 19 2.588617 1 P dzz - 2 0.625388 1 P s 1 0.201865 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-8.004267D+01 - MO Center= 1.7D-18, -7.4D-19, -3.9D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997018 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.563330D+00 - MO Center= -1.8D-17, -4.5D-17, 2.0D-16, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.051043 1 P s 1 0.300590 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.448454D+00 - MO Center= 1.6D-17, -4.4D-17, -3.5D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.697863 1 P px 6 -0.587237 1 P py - 7 -0.404921 1 P pz - - Vector 4 Occ=1.000000D+00 E=-5.448454D+00 - MO Center= -1.8D-18, -6.4D-18, -1.4D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.753561 1 P py 5 0.653350 1 P px - - Vector 5 Occ=1.000000D+00 E=-5.448454D+00 - MO Center= -6.5D-17, 5.3D-17, -1.8D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.911461 1 P pz 6 -0.288304 1 P py - 5 0.286255 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.254266D-01 - MO Center= -2.3D-17, 6.0D-17, -1.5D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.591454 1 P s 4 -0.487544 1 P s - 2 0.347499 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.617057D-02 - MO Center= 3.9D-17, -4.4D-17, 8.0D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.575916 1 P pz 10 -0.417617 1 P pz - 11 0.226937 1 P px 12 -0.209896 1 P py - 7 0.169571 1 P pz 8 -0.164560 1 P px - 9 0.152203 1 P py - - Vector 8 Occ=0.000000D+00 E=-1.617057D-02 - MO Center= -2.8D-17, 2.3D-17, 1.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.602258 1 P px 8 -0.436718 1 P px - 12 0.190673 1 P py 5 0.177327 1 P px - 13 -0.167826 1 P pz - - Vector 9 Occ=0.000000D+00 E=-1.617057D-02 - MO Center= 2.5D-17, -6.8D-18, 1.2D-18, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.588917 1 P py 9 -0.427045 1 P py - 13 0.259599 1 P pz 10 -0.188244 1 P pz - 6 0.173399 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.880158D-01 - MO Center= -1.7D-17, 3.5D-16, -2.7D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.254758 1 P pz 13 1.100735 1 P pz - 7 -0.322855 1 P pz 9 -0.193292 1 P py - 12 -0.169565 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.880158D-01 - MO Center= -1.7D-16, 7.6D-16, 1.1D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.249908 1 P py 12 1.096480 1 P py - 6 -0.321607 1 P py 10 0.192439 1 P pz - 13 0.168817 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.880158D-01 - MO Center= -3.8D-15, -4.8D-16, -1.3D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.264635 1 P px 11 1.109399 1 P px - 5 -0.325396 1 P px - - Vector 13 Occ=0.000000D+00 E= 4.111876D-01 - MO Center= 3.6D-15, -7.3D-16, 2.8D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.827646 1 P s 3 1.433566 1 P s - 14 -0.171196 1 P dxx 17 -0.171196 1 P dyy - 19 -0.171196 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 9.314267D-01 - MO Center= -1.3D-16, 4.5D-17, 2.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.682922 1 P dxz 18 -0.391461 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 9.314267D-01 - MO Center= 8.6D-17, 2.1D-16, 3.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.672128 1 P dyz 16 0.377569 1 P dxz - 15 0.172382 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 9.314267D-01 - MO Center= 2.5D-16, 2.0D-16, -8.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.696569 1 P dxy 18 -0.158446 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 9.314267D-01 - MO Center= -4.1D-16, 1.1D-16, -2.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.942591 1 P dzz 14 -0.728193 1 P dxx - 15 0.222533 1 P dxy 17 -0.214398 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 9.314267D-01 - MO Center= 1.2D-16, 7.0D-17, -4.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.966568 1 P dyy 14 -0.678206 1 P dxx - 19 -0.288362 1 P dzz 15 -0.179508 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.578301D+00 - MO Center= -2.1D-17, -1.1D-18, -1.3D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.907138 1 P s 14 2.587743 1 P dxx - 17 2.587743 1 P dyy 19 2.587743 1 P dzz - 2 0.624934 1 P s 1 0.202134 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 9 7 8 10 - overlap 1.000 1.000 0.919 0.977 0.942 1.000 0.724 0.648 0.868 0.947 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 11 13 18 15 14 16 17 19 - overlap 0.933 0.917 1.000 0.938 0.962 0.987 0.900 0.848 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 2.1s wall: 2.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B97 Correlation (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 78.3 - Time prior to 1st pass: 78.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.3707756810 -3.41D+02 1.79D-02 2.90D-02 78.7 - 5.91D-03 3.24D-03 - d= 0,ls=0.0,diis 2 -341.3918582269 -2.11D-02 3.29D-03 1.09D-03 79.1 - 3.70D-03 1.35D-03 - d= 0,ls=0.0,diis 3 -341.3931125776 -1.25D-03 1.48D-03 9.21D-05 79.6 - 1.90D-03 1.43D-04 - d= 0,ls=0.0,diis 4 -341.3933043034 -1.92D-04 2.25D-04 1.97D-06 80.0 - 3.64D-04 4.33D-06 - d= 0,ls=0.0,diis 5 -341.3933085583 -4.25D-06 2.44D-05 4.46D-08 80.4 - 1.79D-05 1.22D-08 - d= 0,ls=0.0,diis 6 -341.3933085856 -2.72D-08 2.60D-06 4.69D-10 80.9 - 6.23D-07 3.63D-11 - - - Total DFT energy = -341.393308585580 - One electron energy = -471.675203047383 - Coulomb energy = 153.628832077860 - Exchange-Corr. energy = -23.346937616057 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990596 - - Total iterative time = 2.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-8.002753D+01 - MO Center= 9.6D-19, -3.1D-18, 1.1D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996909 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.567707D+00 - MO Center= 5.2D-17, -7.3D-17, -1.2D-16, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050457 1 P s 1 0.300684 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.472022D+00 - MO Center= -6.5D-17, -6.5D-17, 6.4D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.714141 1 P pz 6 -0.575593 1 P py - 5 -0.394091 1 P px - - Vector 4 Occ=1.000000D+00 E=-5.472022D+00 - MO Center= 5.2D-17, -2.5D-17, 4.2D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.825097 1 P px 7 0.549661 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.472022D+00 - MO Center= -7.2D-17, 1.7D-16, 2.1D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.807221 1 P py 7 0.429520 1 P pz - 5 -0.400649 1 P px - - Vector 6 Occ=1.000000D+00 E=-8.610836D-01 - MO Center= -5.9D-17, 1.3D-16, 2.6D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.599558 1 P s 4 -0.447677 1 P s - 2 0.349006 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.124293D-01 - MO Center= 1.5D-17, 1.9D-16, -3.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.686865 1 P px 9 0.405222 1 P py - 11 -0.284691 1 P px 5 -0.234755 1 P px - 12 -0.167956 1 P py - - Vector 8 Occ=1.000000D+00 E=-4.124293D-01 - MO Center= 8.8D-17, -4.4D-17, 1.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.628582 1 P py 8 -0.372274 1 P px - 10 0.319837 1 P pz 12 -0.260533 1 P py - 6 -0.214835 1 P py 11 0.154299 1 P px - - Vector 9 Occ=1.000000D+00 E=-4.124293D-01 - MO Center= -4.9D-17, 8.7D-17, -1.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.730543 1 P pz 13 -0.302794 1 P pz - 9 -0.276908 1 P py 7 -0.249683 1 P pz - 8 0.160084 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.393711D-01 - MO Center= 1.9D-17, 7.0D-16, -1.4D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.211590 1 P py 9 1.063399 1 P py - 11 0.299665 1 P px 8 0.263013 1 P px - 6 -0.254326 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.393711D-01 - MO Center= 5.8D-17, -1.2D-16, 7.4D-17, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.168760 1 P px 8 1.025807 1 P px - 13 0.335622 1 P pz 10 0.294572 1 P pz - 12 -0.282318 1 P py 9 -0.247787 1 P py - 5 -0.245335 1 P px - - Vector 12 Occ=0.000000D+00 E= 3.393711D-01 - MO Center= -1.4D-16, -3.7D-17, 5.3D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.202127 1 P pz 10 1.055092 1 P pz - 11 -0.320229 1 P px 8 -0.281061 1 P px - 7 -0.252339 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.950323D-01 - MO Center= 1.3D-16, -7.1D-16, -5.3D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.837887 1 P s 3 1.470738 1 P s - - Vector 14 Occ=0.000000D+00 E= 8.267606D-01 - MO Center= -2.7D-16, 1.3D-16, 8.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.309266 1 P dxy 16 1.021405 1 P dxz - 18 -0.437113 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 8.267606D-01 - MO Center= 6.4D-17, 8.5D-17, -9.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.442659 1 P dyz 16 0.829657 1 P dxz - 17 0.246766 1 P dyy 19 -0.222982 1 P dzz - - Vector 16 Occ=0.000000D+00 E= 8.267606D-01 - MO Center= 2.7D-18, -7.2D-17, -8.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.889838 1 P dzz 17 -0.742789 1 P dyy - 18 0.418345 1 P dyz 15 -0.265395 1 P dxy - 16 0.155603 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 8.267606D-01 - MO Center= 1.5D-16, 5.0D-17, -1.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -1.114237 1 P dxz 15 1.089859 1 P dxy - 18 0.724132 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 8.267606D-01 - MO Center= -1.4D-16, -7.2D-17, 1.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.981016 1 P dxx 17 -0.615324 1 P dyy - 19 -0.365692 1 P dzz 18 0.168190 1 P dyz - - Vector 19 Occ=0.000000D+00 E= 3.559173D+00 - MO Center= 1.9D-17, 1.6D-17, -1.1D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.897143 1 P s 14 2.589013 1 P dxx - 17 2.589013 1 P dyy 19 2.589013 1 P dzz - 2 0.625208 1 P s 1 0.201728 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-8.000516D+01 - MO Center= -2.4D-18, -5.3D-18, -4.7D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996990 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.545318D+00 - MO Center= 5.2D-18, -3.8D-17, 4.0D-17, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050524 1 P s 1 0.300477 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.431680D+00 - MO Center= 3.8D-18, -7.4D-18, -2.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.714918 1 P pz 5 -0.646817 1 P px - 6 0.256711 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.431680D+00 - MO Center= -5.8D-17, 1.6D-17, -7.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.752735 1 P px 7 0.557986 1 P pz - 6 0.342669 1 P py - - Vector 5 Occ=1.000000D+00 E=-5.431680D+00 - MO Center= 1.7D-17, -3.2D-17, -1.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.901142 1 P py 7 -0.415841 1 P pz - - Vector 6 Occ=1.000000D+00 E=-6.120190D-01 - MO Center= 3.4D-17, 3.0D-18, -1.5D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.594956 1 P s 4 -0.513439 1 P s - 2 0.349817 1 P s - - Vector 7 Occ=0.000000D+00 E=-7.838138D-03 - MO Center= -9.0D-17, -1.9D-17, -2.8D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.635359 1 P px 8 -0.464766 1 P px - 5 0.188671 1 P px - - Vector 8 Occ=0.000000D+00 E=-7.838138D-03 - MO Center= -7.0D-18, 9.7D-18, 1.0D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.611726 1 P py 9 -0.447479 1 P py - 6 0.181654 1 P py 13 -0.177206 1 P pz - - Vector 9 Occ=0.000000D+00 E=-7.838138D-03 - MO Center= 8.4D-18, 7.2D-17, 2.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.621566 1 P pz 10 -0.454677 1 P pz - 12 0.189884 1 P py 7 0.184575 1 P pz - - Vector 10 Occ=0.000000D+00 E= 4.040738D-01 - MO Center= 3.2D-15, 3.0D-15, 2.0D-16, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.820495 1 P s 3 1.433753 1 P s - 14 -0.174846 1 P dxx 17 -0.174846 1 P dyy - 19 -0.174846 1 P dzz - - Vector 11 Occ=0.000000D+00 E= 4.167910D-01 - MO Center= -1.3D-15, 7.9D-16, 1.3D-16, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.090447 1 P px 11 0.958432 1 P px - 9 -0.647466 1 P py 12 -0.569080 1 P py - 5 -0.280869 1 P px 6 0.166769 1 P py - - Vector 12 Occ=0.000000D+00 E= 4.167910D-01 - MO Center= -2.3D-15, -3.7D-15, -5.0D-19, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.089149 1 P py 12 0.957291 1 P py - 8 0.648296 1 P px 11 0.569810 1 P px - 6 -0.280534 1 P py 5 -0.166983 1 P px - - Vector 13 Occ=0.000000D+00 E= 4.167910D-01 - MO Center= -3.8D-16, -6.2D-17, -1.3D-16, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.267066 1 P pz 13 1.113669 1 P pz - 7 -0.326361 1 P pz - - Vector 14 Occ=0.000000D+00 E= 9.496156D-01 - MO Center= 7.4D-17, 5.0D-16, -1.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.354125 1 P dxy 18 0.755317 1 P dyz - 16 0.552859 1 P dxz 14 0.310301 1 P dxx - 17 -0.173361 1 P dyy - - Vector 15 Occ=0.000000D+00 E= 9.496156D-01 - MO Center= 9.8D-17, -1.5D-16, -2.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -1.265050 1 P dyz 16 1.158378 1 P dxz - 15 0.193640 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 9.496156D-01 - MO Center= 4.9D-16, 3.9D-16, -2.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.143581 1 P dxz 15 -0.941739 1 P dxy - 18 0.892239 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 9.496156D-01 - MO Center= -3.9D-17, 9.7D-17, -3.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.981343 1 P dzz 14 -0.568663 1 P dxx - 17 -0.412680 1 P dyy 15 0.217119 1 P dxy - 18 0.172838 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 9.496156D-01 - MO Center= -3.2D-16, -1.8D-16, 1.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.888809 1 P dyy 14 -0.759391 1 P dxx - 15 0.441401 1 P dxy 16 0.187542 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.588404D+00 - MO Center= -1.2D-17, -9.5D-18, -4.7D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.906801 1 P s 14 2.587527 1 P dxx - 17 2.587527 1 P dyy 19 2.587527 1 P dzz - 2 0.624163 1 P s 1 0.202114 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 9 9 12 - overlap 1.000 1.000 0.779 0.972 0.777 0.999 0.721 0.621 0.732 0.921 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 13 10 15 16 17 15 18 19 - overlap 0.880 0.923 0.999 0.669 0.787 0.852 0.669 0.809 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7514 (Exact = 3.7500) - - - Task times cpu: 2.7s wall: 2.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B97-1 Correlation (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 81.0 - Time prior to 1st pass: 81.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.3354182686 -3.41D+02 1.80D-02 2.93D-02 81.4 - 6.20D-03 3.65D-03 - d= 0,ls=0.0,diis 2 -341.3568455705 -2.14D-02 3.34D-03 1.11D-03 81.9 - 3.81D-03 1.40D-03 - d= 0,ls=0.0,diis 3 -341.3581596216 -1.31D-03 1.51D-03 9.54D-05 82.3 - 1.94D-03 1.47D-04 - d= 0,ls=0.0,diis 4 -341.3583568549 -1.97D-04 2.22D-04 1.95D-06 82.7 - 3.55D-04 4.10D-06 - d= 0,ls=0.0,diis 5 -341.3583608390 -3.98D-06 2.32D-05 4.15D-08 83.1 - 1.66D-05 1.14D-08 - d= 0,ls=0.0,diis 6 -341.3583608640 -2.50D-08 2.69D-06 4.93D-10 83.6 - 6.59D-07 3.48D-11 - - - Total DFT energy = -341.358360864007 - One electron energy = -471.679841551193 - Coulomb energy = 153.633844647818 - Exchange-Corr. energy = -23.312363960632 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990668 - - Total iterative time = 2.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-8.002362D+01 - MO Center= 1.4D-18, -5.4D-19, -1.5D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996903 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.566503D+00 - MO Center= -7.9D-18, -2.7D-17, 1.2D-16, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050382 1 P s 1 0.300671 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.471177D+00 - MO Center= -7.1D-17, -1.2D-16, -7.2D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.771862 1 P px 7 0.487048 1 P pz - 6 0.404438 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.471177D+00 - MO Center= -1.5D-17, -2.9D-17, -4.5D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.744785 1 P py 5 -0.587028 1 P px - 7 0.311849 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.471177D+00 - MO Center= -4.2D-18, 2.6D-17, -8.2D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.813690 1 P pz 6 -0.527524 1 P py - 5 -0.237031 1 P px - - Vector 6 Occ=1.000000D+00 E=-8.605020D-01 - MO Center= 1.5D-16, 1.8D-16, -8.6D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.601997 1 P s 4 -0.446957 1 P s - 2 0.349294 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.116468D-01 - MO Center= -4.5D-17, -1.3D-16, 7.6D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.670051 1 P pz 8 -0.387148 1 P px - 13 -0.276381 1 P pz 7 -0.228965 1 P pz - 9 -0.196943 1 P py 11 0.159690 1 P px - - Vector 8 Occ=1.000000D+00 E=-4.116468D-01 - MO Center= 1.3D-17, -8.5D-17, -5.5D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.758410 1 P py 12 -0.312827 1 P py - 6 -0.259159 1 P py 10 0.246539 1 P pz - - Vector 9 Occ=1.000000D+00 E=-4.116468D-01 - MO Center= 3.9D-17, 1.7D-16, 1.5D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.697197 1 P px 10 0.357615 1 P pz - 11 -0.287578 1 P px 5 -0.238241 1 P px - 9 -0.153840 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.409206D-01 - MO Center= -1.2D-16, -7.3D-17, 2.2D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.239808 1 P pz 10 1.087151 1 P pz - 7 -0.259979 1 P pz - - Vector 11 Occ=0.000000D+00 E= 3.409206D-01 - MO Center= 1.0D-15, -1.8D-16, -7.4D-17, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.240538 1 P px 8 1.087791 1 P px - 5 -0.260132 1 P px - - Vector 12 Occ=0.000000D+00 E= 3.409206D-01 - MO Center= 1.5D-16, 9.0D-16, 1.1D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.242054 1 P py 9 1.089121 1 P py - 6 -0.260450 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.962289D-01 - MO Center= -1.1D-15, -1.0D-15, -4.3D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.838062 1 P s 3 1.473117 1 P s - - Vector 14 Occ=0.000000D+00 E= 8.276720D-01 - MO Center= 8.5D-18, 1.0D-16, 6.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.729228 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 8.276720D-01 - MO Center= -8.8D-17, 2.3D-16, 2.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.292064 1 P dxy 16 1.151077 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 8.276720D-01 - MO Center= 2.8D-16, 4.3D-17, -2.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.227748 1 P dxz 15 -1.070508 1 P dxy - 19 -0.321669 1 P dzz 17 0.252334 1 P dyy - - Vector 17 Occ=0.000000D+00 E= 8.276720D-01 - MO Center= 1.0D-16, 2.8D-16, 7.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.858163 1 P dyy 19 -0.771705 1 P dzz - 15 0.413065 1 P dxy 16 -0.385256 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 8.276720D-01 - MO Center= -4.9D-18, 1.5D-16, -3.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.993075 1 P dxx 19 -0.548249 1 P dzz - 17 -0.444826 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.558562D+00 - MO Center= 9.0D-18, 5.8D-18, -4.7D-18, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.896309 1 P s 14 2.589089 1 P dxx - 17 2.589089 1 P dyy 19 2.589089 1 P dzz - 2 0.625159 1 P s 1 0.201696 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-8.000119D+01 - MO Center= 2.4D-18, -1.0D-18, -4.1D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996985 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.543959D+00 - MO Center= 6.7D-17, 1.8D-17, 6.9D-17, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050431 1 P s 1 0.300456 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.430711D+00 - MO Center= -2.9D-17, 9.8D-18, -9.0D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.785712 1 P px 7 -0.445772 1 P pz - 6 -0.423377 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.430711D+00 - MO Center= -7.8D-17, -7.4D-17, -3.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.636384 1 P py 5 0.608817 1 P px - 7 0.468681 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.430711D+00 - MO Center= -1.7D-17, -2.6D-17, 5.0D-19, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.759559 1 P pz 6 -0.641149 1 P py - - Vector 6 Occ=1.000000D+00 E=-6.115784D-01 - MO Center= -8.4D-17, 1.4D-16, -1.2D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.596215 1 P s 4 -0.517853 1 P s - 2 0.350283 1 P s - - Vector 7 Occ=0.000000D+00 E=-7.814027D-03 - MO Center= 2.7D-17, -1.1D-16, 5.3D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.638042 1 P py 9 -0.470799 1 P py - 6 0.190809 1 P py - - Vector 8 Occ=0.000000D+00 E=-7.814027D-03 - MO Center= 9.6D-18, 2.1D-17, -1.8D-18, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.641496 1 P pz 10 -0.473347 1 P pz - 7 0.191842 1 P pz - - Vector 9 Occ=0.000000D+00 E=-7.814027D-03 - MO Center= 2.3D-17, 1.4D-17, 2.7D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.630513 1 P px 8 -0.465243 1 P px - 5 0.188558 1 P px - - Vector 10 Occ=0.000000D+00 E= 4.011919D-01 - MO Center= -2.6D-15, -8.9D-16, 3.8D-16, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.819236 1 P s 3 1.434164 1 P s - 14 -0.175287 1 P dxx 17 -0.175287 1 P dyy - 19 -0.175287 1 P dzz - - Vector 11 Occ=0.000000D+00 E= 4.210984D-01 - MO Center= 1.4D-16, 1.2D-16, -4.7D-16, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.262348 1 P pz 13 1.111640 1 P pz - 7 -0.325088 1 P pz - - Vector 12 Occ=0.000000D+00 E= 4.210984D-01 - MO Center= -3.0D-16, 7.4D-16, 7.7D-17, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.240668 1 P py 12 1.092548 1 P py - 6 -0.319505 1 P py 8 -0.253966 1 P px - 11 -0.223646 1 P px - - Vector 13 Occ=0.000000D+00 E= 4.210984D-01 - MO Center= 2.5D-15, 3.3D-16, 3.1D-16, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.237030 1 P px 11 1.089345 1 P px - 5 -0.318568 1 P px 9 0.257833 1 P py - 12 0.227051 1 P py - - Vector 14 Occ=0.000000D+00 E= 9.510087D-01 - MO Center= 3.4D-17, 4.0D-18, 8.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.672231 1 P dyz 15 0.357552 1 P dxy - 16 -0.269161 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 9.510087D-01 - MO Center= 3.8D-16, 6.2D-17, -1.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.323718 1 P dxy 16 -1.014843 1 P dxz - 18 -0.448777 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 9.510087D-01 - MO Center= -9.0D-17, 3.1D-18, 9.9D-19, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.376179 1 P dxz 15 1.050248 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 9.510087D-01 - MO Center= -4.0D-16, -9.4D-17, 9.5D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.973847 1 P dxx 17 -0.680118 1 P dyy - 19 -0.293728 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 9.510087D-01 - MO Center= 4.8D-17, 3.5D-16, -4.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.952565 1 P dzz 17 -0.731484 1 P dyy - 14 -0.221080 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.588315D+00 - MO Center= -1.1D-17, -1.2D-17, 1.6D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.906585 1 P s 14 2.587494 1 P dxx - 17 2.587494 1 P dyy 19 2.587494 1 P dzz - 2 0.623991 1 P s 1 0.202097 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 8 7 9 11 - overlap 1.000 1.000 0.959 0.919 0.940 0.999 0.728 0.900 0.718 0.944 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 13 12 10 14 16 15 18 17 19 - overlap 0.915 0.922 0.999 0.975 0.981 0.919 0.918 0.958 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7516 (Exact = 3.7500) - - - Task times cpu: 2.7s wall: 2.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 LYP Correlation (C Lee, W Yang, RG Parr, Phys.Rev.B 37, 785 (1988) doi:10.1103/PhysRevB.37.785) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 83.7 - Time prior to 1st pass: 83.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.2011705391 -3.41D+02 1.69D-02 2.55D-02 84.0 - 5.22D-03 2.11D-03 - d= 0,ls=0.0,diis 2 -341.2196504171 -1.85D-02 2.88D-03 8.61D-04 84.4 - 3.06D-03 1.05D-03 - d= 0,ls=0.0,diis 3 -341.2204899029 -8.39D-04 1.17D-03 6.38D-05 84.7 - 1.42D-03 9.32D-05 - d= 0,ls=0.0,diis 4 -341.2206131656 -1.23D-04 2.02D-04 1.46D-06 85.1 - 3.46D-04 4.25D-06 - d= 0,ls=0.0,diis 5 -341.2206174784 -4.31D-06 2.77D-05 5.09D-08 85.4 - 2.61D-05 2.17D-08 - d= 0,ls=0.0,diis 6 -341.2206175166 -3.82D-08 2.54D-06 4.46D-10 85.8 - 6.17D-07 4.45D-11 - - - Total DFT energy = -341.220617516621 - One electron energy = -471.590617269453 - Coulomb energy = 153.534726771960 - Exchange-Corr. energy = -23.164727019128 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989923 - - Total iterative time = 2.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-8.001150D+01 - MO Center= -3.2D-18, 2.5D-18, 1.4D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996910 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.554453D+00 - MO Center= 3.1D-17, 6.7D-17, -6.4D-17, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050353 1 P s 1 0.300648 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.458109D+00 - MO Center= 3.9D-18, -2.2D-17, 3.9D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.921281 1 P px 7 0.335718 1 P pz - 6 0.187209 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.458109D+00 - MO Center= -2.2D-17, -2.9D-17, 4.3D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.939885 1 P pz 5 -0.333263 1 P px - - Vector 5 Occ=1.000000D+00 E=-5.458109D+00 - MO Center= -7.8D-20, -1.2D-16, 2.9D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.979490 1 P py 5 -0.191545 1 P px - - Vector 6 Occ=1.000000D+00 E=-8.504302D-01 - MO Center= -4.2D-17, -4.5D-17, -8.6D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.589324 1 P s 4 -0.452316 1 P s - 2 0.348249 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.030842D-01 - MO Center= -5.1D-17, 9.3D-17, -1.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.697075 1 P pz 8 0.359720 1 P px - 13 -0.302200 1 P pz 7 -0.239216 1 P pz - 11 -0.155948 1 P px - - Vector 8 Occ=1.000000D+00 E=-4.030842D-01 - MO Center= 7.1D-17, 5.8D-17, -9.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.678131 1 P px 10 -0.325419 1 P pz - 11 -0.293987 1 P px 9 0.234265 1 P py - 5 -0.232715 1 P px - - Vector 9 Occ=1.000000D+00 E=-4.030842D-01 - MO Center= -3.5D-16, 2.9D-16, 2.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.748621 1 P py 12 -0.324546 1 P py - 6 -0.256905 1 P py 8 -0.177140 1 P px - 10 0.169786 1 P pz - - Vector 10 Occ=0.000000D+00 E= 3.399043D-01 - MO Center= -2.5D-17, -8.4D-17, -4.6D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.228212 1 P pz 10 1.087441 1 P pz - 7 -0.260866 1 P pz 11 0.165629 1 P px - - Vector 11 Occ=0.000000D+00 E= 3.399043D-01 - MO Center= -4.5D-16, -1.2D-16, 1.6D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.142607 1 P px 8 1.011648 1 P px - 12 0.453510 1 P py 9 0.401531 1 P py - 5 -0.242684 1 P px 13 -0.199341 1 P pz - 10 -0.176494 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.399043D-01 - MO Center= 7.9D-16, -1.7D-15, 1.2D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.153371 1 P py 9 1.021178 1 P py - 11 -0.466878 1 P px 8 -0.413367 1 P px - 6 -0.244970 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.985084D-01 - MO Center= -1.6D-16, 2.0D-15, 3.0D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.836750 1 P s 3 1.458708 1 P s - 14 -0.154877 1 P dxx 17 -0.154877 1 P dyy - 19 -0.154877 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.349958D-01 - MO Center= 6.6D-17, -2.3D-17, -1.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.638654 1 P dxz 18 0.403205 1 P dyz - 15 -0.343164 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 8.349958D-01 - MO Center= -1.3D-16, 2.5D-16, 2.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.604657 1 P dyz 16 -0.477792 1 P dxz - 15 -0.433663 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 8.349958D-01 - MO Center= -1.5D-16, 5.5D-17, -6.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.583869 1 P dxy 18 0.492722 1 P dyz - 16 0.255882 1 P dxz 17 -0.232029 1 P dyy - 19 0.189491 1 P dzz - - Vector 17 Occ=0.000000D+00 E= 8.349958D-01 - MO Center= 7.5D-18, 1.8D-17, 4.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.965642 1 P dyy 14 -0.521302 1 P dxx - 19 -0.444340 1 P dzz 15 0.396449 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 8.349958D-01 - MO Center= -1.3D-17, -3.4D-18, 7.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.873907 1 P dzz 14 0.849031 1 P dxx - 15 0.168410 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.573445D+00 - MO Center= 8.9D-19, 3.5D-19, -7.6D-18, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.901175 1 P s 14 2.588644 1 P dxx - 17 2.588644 1 P dyy 19 2.588644 1 P dzz - 2 0.625842 1 P s 1 0.202038 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.998924D+01 - MO Center= 2.5D-18, -4.5D-18, 1.2D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996991 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.532965D+00 - MO Center= 5.5D-17, -1.3D-17, -4.6D-18, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050264 1 P s 1 0.300388 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.418657D+00 - MO Center= -6.1D-17, -2.5D-17, 7.7D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.929178 1 P px 6 -0.297896 1 P py - 7 0.207058 1 P pz - - Vector 4 Occ=1.000000D+00 E=-5.418657D+00 - MO Center= 4.8D-17, 4.6D-17, -1.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.782028 1 P pz 6 0.618739 1 P py - - Vector 5 Occ=1.000000D+00 E=-5.418657D+00 - MO Center= 9.1D-19, -1.6D-17, 4.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.723469 1 P py 7 -0.583563 1 P pz - 5 0.361986 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.123514D-01 - MO Center= -1.1D-17, -3.7D-17, -2.2D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.602674 1 P s 4 -0.483841 1 P s - 2 0.349257 1 P s - - Vector 7 Occ=0.000000D+00 E=-2.342177D-03 - MO Center= -5.8D-17, 7.5D-18, 1.2D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.615396 1 P pz 10 -0.442325 1 P pz - 12 0.220942 1 P py 7 0.180548 1 P pz - 9 -0.158805 1 P py - - Vector 8 Occ=0.000000D+00 E=-2.342177D-03 - MO Center= 9.0D-17, -7.3D-17, -1.4D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.653552 1 P px 8 -0.469751 1 P px - 5 0.191742 1 P px - - Vector 9 Occ=0.000000D+00 E=-2.342177D-03 - MO Center= -1.9D-17, -1.8D-16, 2.3D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.616476 1 P py 9 -0.443102 1 P py - 13 -0.222991 1 P pz 6 0.180865 1 P py - 10 0.160278 1 P pz - - Vector 10 Occ=0.000000D+00 E= 3.998857D-01 - MO Center= 3.7D-16, -1.1D-16, -1.8D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.240752 1 P pz 13 1.086355 1 P pz - 7 -0.320276 1 P pz 8 -0.218410 1 P px - 11 -0.191231 1 P px 9 0.164346 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.998857D-01 - MO Center= 1.3D-15, -1.1D-15, 4.9D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.976205 1 P px 11 0.854728 1 P px - 9 -0.765845 1 P py 12 -0.670544 1 P py - 10 0.273283 1 P pz 5 -0.251989 1 P px - 13 0.239276 1 P pz 6 0.197688 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.998857D-01 - MO Center= -1.7D-15, -2.3D-15, -9.1D-17, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.000325 1 P py 12 0.875846 1 P py - 8 0.783262 1 P px 11 0.685794 1 P px - 6 -0.258215 1 P py 5 -0.202184 1 P px - - Vector 13 Occ=0.000000D+00 E= 4.218328D-01 - MO Center= 2.2D-17, 3.9D-15, 1.2D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.828641 1 P s 3 1.437809 1 P s - 14 -0.168800 1 P dxx 17 -0.168800 1 P dyy - 19 -0.168800 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 9.446230D-01 - MO Center= -8.9D-17, 1.6D-16, 1.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.481120 1 P dxy 17 -0.442399 1 P dyy - 19 0.384825 1 P dzz 16 0.334612 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 9.446230D-01 - MO Center= -2.7D-17, 8.5D-17, 5.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.728321 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 9.446230D-01 - MO Center= -3.5D-16, 3.4D-17, -8.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.642855 1 P dxz 15 -0.466133 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 9.446230D-01 - MO Center= -1.5D-17, -1.2D-16, -4.0D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.859756 1 P dyy 15 0.737455 1 P dxy - 19 -0.562705 1 P dzz 16 0.403837 1 P dxz - 14 -0.297051 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 9.446230D-01 - MO Center= -3.5D-16, -3.7D-17, 3.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.941949 1 P dxx 19 -0.731618 1 P dzz - 15 0.212173 1 P dxy 17 -0.210331 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.590547D+00 - MO Center= -6.7D-18, 2.8D-18, -9.0D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.905060 1 P s 14 2.587934 1 P dxx - 17 2.587934 1 P dyy 19 2.587934 1 P dzz - 2 0.625228 1 P s 1 0.202216 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 5 6 7 8 9 10 - overlap 1.000 1.000 0.873 0.705 0.654 1.000 0.737 0.818 0.798 0.920 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 11 13 16 15 14 17 18 19 - overlap 0.822 0.825 1.000 0.926 0.907 0.928 0.899 0.966 1.000 + beta 11 12 13 14 15 17 16 18 19 + overlap 0.907 0.981 1.000 0.950 0.935 0.964 0.895 0.914 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7503 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.40E-4 2.41E-4 2.42E-4 4.83E-5 0.0 0.0 0.0 +dft: gues 1 1 1 3.10E-2 3.22E-2 3.30E-2 3.45E-2 3.45E-2 3.45E-2 3.45E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.85E-2 0.0 0.0 0.0 +dft:xcrho 35 47 55 3.20E-2 3.30E-2 3.40E-2 3.25E-2 3.30E-2 3.41E-2 6.19E-4 0.0 0.0 0.0 +dft:tabcd 35 47 55 4.20E-2 4.52E-2 4.70E-2 4.50E-2 4.67E-2 4.90E-2 8.90E-4 0.0 0.0 0.0 +dft:ebf 35 47 55 1.70E-2 1.85E-2 2.00E-2 1.94E-2 2.03E-2 2.11E-2 3.84E-4 0.0 0.0 0.0 +dft:excf 35 47 55 6.00E-3 7.25E-3 9.00E-3 7.19E-3 7.39E-3 7.56E-3 1.38E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 7.29E-4 7.31E-4 7.32E-4 6.65E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 3.92E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.77E-4 9.78E-4 9.79E-4 9.79E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 3.40E-3 3.41E-3 3.41E-3 6.82E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.87E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.00E-3 1.00E-3 2.15E-3 2.22E-3 2.24E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 4.75E-3 6.00E-3 5.84E-3 5.85E-3 5.86E-3 5.86E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.18 0.19 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 +dft:total 1 1 1 0.20 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 6.28D-05s - Task times cpu: 2.2s wall: 2.2s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 1.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -20339,12 +2549,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1988 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -20356,7 +2565,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20371,7 +2580,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -20380,18 +2589,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew81 Correlation (JP Perdew, A Zunger, Phys.Rev. B 23, 5048 (1981) doi:10.1103/PhysRevB.23.5048) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -340.59105084 - + Non-variational initial energy ------------------------------ @@ -20400,14039 +2603,477 @@ set dft:direct F 2-e energy = 130.781547 HOMO = -0.168362 LUMO = -0.168362 + + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 - Time after variat. SCF: 85.9 - Time prior to 1st pass: 85.9 + #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 + Heap Space remaining (MW): 12.90 12899962 Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.7399500922 -3.42D+02 1.77D-02 2.91D-02 86.3 - 5.11D-03 2.50D-03 - d= 0,ls=0.0,diis 2 -341.7603466386 -2.04D-02 3.08D-03 1.01D-03 86.6 - 3.17D-03 1.12D-03 - d= 0,ls=0.0,diis 3 -341.7613066964 -9.60D-04 1.33D-03 7.87D-05 86.9 - 1.62D-03 1.18D-04 - d= 0,ls=0.0,diis 4 -341.7614628333 -1.56D-04 2.27D-04 1.82D-06 87.2 - 3.89D-04 5.38D-06 - d= 0,ls=0.0,diis 5 -341.7614682895 -5.46D-06 2.95D-05 5.91D-08 87.6 - 2.81D-05 2.48D-08 - d= 0,ls=0.0,diis 6 -341.7614683340 -4.45D-08 2.75D-06 5.31D-10 87.9 - 6.02D-07 4.51D-11 + d= 0,ls=0.0,diis 1 -340.6387225770 -3.41D+02 2.41D-02 4.28D-02 0.5 + 9.70D-03 3.05D-02 + d= 0,ls=0.0,diis 2 -340.6507279507 -1.20D-02 1.16D-02 5.57D-03 0.5 + 7.32D-03 2.86D-03 + d= 0,ls=0.0,diis 3 -340.6543946585 -3.67D-03 3.20D-03 1.01D-03 0.5 + 1.87D-03 5.92D-04 + d= 0,ls=0.0,diis 4 -340.6549838736 -5.89D-04 6.68D-05 2.46D-07 0.5 + 4.12D-05 8.72D-08 + d= 0,ls=0.0,diis 5 -340.6549841034 -2.30D-07 9.62D-07 7.34D-10 0.6 + 9.86D-06 4.24D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -341.761468334016 - One electron energy = -471.692428865880 - Coulomb energy = 153.647970172428 - Exchange-Corr. energy = -23.717009640564 + Total DFT energy = -340.654984103382 + One electron energy = -471.187382042417 + Coulomb energy = 153.075277962305 + Exchange-Corr. energy = -22.542880023270 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 14.999999990338 - - Total iterative time = 2.0s + Numeric. integr. density = 14.999999988390 + Total iterative time = 0.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-8.006632D+01 - MO Center= 2.2D-18, 2.3D-18, -2.9D-19, r^2= 4.1D-03 + + Vector 1 Occ=1.000000D+00 E=-7.639926D+01 + MO Center= -1.5D-18, 7.1D-18, -5.4D-18, r^2= 4.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.996939 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.585670D+00 - MO Center= 5.6D-17, 4.7D-17, -1.5D-17, r^2= 8.9D-02 + 1 0.996778 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.310637D+00 + MO Center= -6.6D-17, 4.0D-18, 5.5D-17, r^2= 9.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.050934 1 P s 1 0.300779 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.488809D+00 - MO Center= -3.2D-17, -1.8D-17, -4.4D-18, r^2= 8.2D-02 + 2 1.041173 1 P s 1 0.297368 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.538443D+00 + MO Center= 1.3D-17, -3.4D-17, 2.2D-17, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.778354 1 P px 7 0.611702 1 P pz - - Vector 4 Occ=1.000000D+00 E=-5.488809D+00 - MO Center= -3.1D-17, 3.2D-17, -7.6D-18, r^2= 8.2D-02 + 5 0.756284 1 P px 6 0.645915 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.538443D+00 + MO Center= 2.9D-18, -4.1D-17, 1.3D-17, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.720263 1 P py 5 -0.498001 1 P px - 7 0.479885 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.488809D+00 - MO Center= -2.3D-17, -8.2D-17, -2.8D-18, r^2= 8.2D-02 + 7 0.830258 1 P pz 6 0.405745 1 P py + 5 -0.368247 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.538443D+00 + MO Center= -3.1D-17, 2.1D-17, -4.4D-17, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.679143 1 P py 7 -0.626582 1 P pz - 5 0.378462 1 P px - - Vector 6 Occ=1.000000D+00 E=-8.700789D-01 - MO Center= 7.0D-17, 4.4D-17, -1.6D-17, r^2= 1.2D+00 + 6 0.638535 1 P py 7 -0.547580 1 P pz + 5 -0.531029 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.166250D-01 + MO Center= -7.5D-17, -4.4D-16, 1.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.589142 1 P s 4 -0.449635 1 P s - 2 0.347522 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.221215D-01 - MO Center= 1.0D-16, 2.5D-16, 6.8D-17, r^2= 1.8D+00 + 3 0.619031 1 P s 4 -0.440609 1 P s + 2 0.361263 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.086341D-01 + MO Center= 7.6D-17, 2.8D-16, 1.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.760047 1 P pz 13 -0.320355 1 P pz - 7 -0.259672 1 P pz 9 0.218148 1 P py - - Vector 8 Occ=1.000000D+00 E=-4.221215D-01 - MO Center= -1.2D-16, 3.5D-16, -1.0D-16, r^2= 1.8D+00 + 9 0.725768 1 P py 12 -0.346274 1 P py + 6 -0.257805 1 P py 8 0.196751 1 P px + + Vector 8 Occ=1.000000D+00 E=-2.086341D-01 + MO Center= -2.7D-16, 1.3D-16, -1.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.763262 1 P px 11 -0.321710 1 P px - 5 -0.260771 1 P px 9 -0.180510 1 P py - - Vector 9 Occ=1.000000D+00 E=-4.221215D-01 - MO Center= 1.4D-17, -2.7D-17, -3.3D-16, r^2= 1.8D+00 + 8 0.726617 1 P px 11 -0.346679 1 P px + 5 -0.258107 1 P px 9 -0.218599 1 P py + + Vector 9 Occ=1.000000D+00 E=-2.086341D-01 + MO Center= 1.2D-16, -8.7D-17, -1.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.741700 1 P py 12 -0.312621 1 P py - 6 -0.253404 1 P py 8 0.206619 1 P px - 10 -0.193600 1 P pz - - Vector 10 Occ=0.000000D+00 E= 3.262217D-01 - MO Center= 3.8D-16, -5.6D-17, -1.4D-16, r^2= 4.6D+00 + 10 0.744372 1 P pz 13 -0.355150 1 P pz + 7 -0.264413 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.081017D-01 + MO Center= -3.9D-16, -8.1D-16, 2.4D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.221801 1 P px 8 1.075849 1 P px - 5 -0.257176 1 P px 13 -0.239712 1 P pz - 10 -0.211077 1 P pz - - Vector 11 Occ=0.000000D+00 E= 3.262217D-01 - MO Center= 4.0D-16, -3.0D-16, 1.6D-15, r^2= 4.6D+00 + 12 1.191759 1 P py 9 1.075412 1 P py + 13 -0.320965 1 P pz 10 -0.289630 1 P pz + 6 -0.265138 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.081017D-01 + MO Center= 5.2D-15, -7.9D-16, -1.2D-15, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.223149 1 P pz 10 1.077035 1 P pz - 7 -0.257459 1 P pz 11 0.236340 1 P px - 8 0.208108 1 P px - - Vector 12 Occ=0.000000D+00 E= 3.262217D-01 - MO Center= -3.2D-17, -4.8D-16, -1.7D-16, r^2= 4.6D+00 + 11 1.178090 1 P px 8 1.063077 1 P px + 13 -0.330958 1 P pz 10 -0.298647 1 P pz + 5 -0.262097 1 P px 12 -0.191098 1 P py + 9 -0.172442 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.081017D-01 + MO Center= 4.0D-16, 2.6D-16, 1.1D-15, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.243617 1 P py 9 1.095058 1 P py - 6 -0.261768 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.834857D-01 - MO Center= -7.5D-16, 5.8D-16, -1.7D-15, r^2= 3.0D+00 + 13 1.149520 1 P pz 10 1.037296 1 P pz + 11 0.367984 1 P px 8 0.332059 1 P px + 12 0.277740 1 P py 7 -0.255741 1 P pz + 9 0.250625 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.469978D-01 + MO Center= -5.5D-15, 1.4D-15, -1.5D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.837406 1 P s 3 1.457995 1 P s - 14 -0.154774 1 P dxx 17 -0.154774 1 P dyy - 19 -0.154774 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.161973D-01 - MO Center= -1.4D-16, 6.4D-17, 1.7D-16, r^2= 8.9D-01 + 4 1.839563 1 P s 3 1.513860 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.885024D-01 + MO Center= -7.2D-17, -3.6D-17, 1.3D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.629800 1 P dxz 15 0.530801 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 8.161973D-01 - MO Center= 3.3D-16, 2.3D-16, -6.1D-17, r^2= 8.9D-01 + 17 0.996788 1 P dyy 14 -0.567442 1 P dxx + 19 -0.429346 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 5.885024D-01 + MO Center= -5.1D-17, -1.8D-18, 1.8D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.643132 1 P dxy 16 -0.532846 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 8.161973D-01 - MO Center= -7.4D-18, 4.7D-16, 1.9D-16, r^2= 8.9D-01 + 19 -0.902638 1 P dzz 14 0.822826 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 5.885024D-01 + MO Center= 9.7D-16, 4.7D-16, -3.8D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.723002 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 8.161973D-01 - MO Center= 7.0D-17, 1.0D-16, -5.0D-17, r^2= 8.9D-01 + 15 1.624997 1 P dxy 18 -0.541336 1 P dyz + 16 -0.256261 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 5.885024D-01 + MO Center= 4.3D-16, -8.7D-18, -3.1D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.994603 1 P dyy 14 -0.571665 1 P dxx - 19 -0.422937 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 8.161973D-01 - MO Center= -3.4D-17, -1.5D-17, 2.0D-16, r^2= 8.9D-01 + 16 1.653005 1 P dxz 15 0.377952 1 P dxy + 18 0.349937 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 5.885024D-01 + MO Center= 9.1D-17, -1.8D-16, -5.8D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.896222 1 P dzz 14 -0.806003 1 P dxx - 16 -0.236406 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.554891D+00 - MO Center= -1.5D-17, -1.8D-18, -1.8D-17, r^2= 7.4D-01 + 18 1.607586 1 P dyz 15 0.464840 1 P dxy + 16 -0.445758 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.152296D+00 + MO Center= 4.5D-17, 1.5D-17, 3.6D-17, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 5.901298 1 P s 14 2.588616 1 P dxx - 17 2.588616 1 P dyy 19 2.588616 1 P dzz - 2 0.625333 1 P s 1 0.201850 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-8.004446D+01 - MO Center= 2.2D-18, -1.8D-19, 1.7D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997019 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.564281D+00 - MO Center= 7.8D-17, 4.7D-17, 8.1D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.051037 1 P s 1 0.300586 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.449480D+00 - MO Center= -3.5D-17, -4.6D-17, 9.3D-18, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.753378 1 P pz 6 -0.653438 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.449480D+00 - MO Center= 1.5D-17, -7.8D-17, 1.6D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.879161 1 P px 6 -0.376130 1 P py - 7 -0.285293 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.449480D+00 - MO Center= -5.2D-17, -6.1D-17, -6.6D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.653708 1 P py 7 0.588915 1 P pz - 5 0.470781 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.283851D-01 - MO Center= -6.2D-17, -5.3D-17, 3.8D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.592367 1 P s 4 -0.485312 1 P s - 2 0.347491 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.780938D-02 - MO Center= -1.1D-17, -9.5D-18, -1.8D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.648417 1 P pz 10 -0.477849 1 P pz - 7 0.193358 1 P pz - - Vector 8 Occ=0.000000D+00 E=-1.780938D-02 - MO Center= 1.8D-16, 9.2D-17, 7.0D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.631663 1 P px 8 -0.465502 1 P px - 5 0.188362 1 P px - - Vector 9 Occ=0.000000D+00 E=-1.780938D-02 - MO Center= -1.0D-16, 6.2D-17, -8.9D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.632715 1 P py 9 -0.466278 1 P py - 6 0.188676 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.866377D-01 - MO Center= -1.7D-16, 2.9D-16, 3.2D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.261538 1 P pz 13 1.110613 1 P pz - 7 -0.324372 1 P pz - - Vector 11 Occ=0.000000D+00 E= 3.866377D-01 - MO Center= 1.4D-17, -3.3D-17, 1.4D-16, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.261401 1 P px 11 1.110492 1 P px - 5 -0.324337 1 P px - - Vector 12 Occ=0.000000D+00 E= 3.866377D-01 - MO Center= -1.3D-16, -7.6D-16, -2.5D-16, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.267646 1 P py 12 1.115990 1 P py - 6 -0.325943 1 P py - - Vector 13 Occ=0.000000D+00 E= 4.099259D-01 - MO Center= -1.0D-16, 9.7D-16, -3.2D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.828241 1 P s 3 1.433180 1 P s - 14 -0.171038 1 P dxx 17 -0.171038 1 P dyy - 19 -0.171038 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 9.282156D-01 - MO Center= -4.5D-17, -3.2D-16, 1.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.877831 1 P dxx 17 -0.846219 1 P dyy - 15 -0.152143 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 9.282156D-01 - MO Center= -6.2D-17, -3.2D-16, -1.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.537436 1 P dxy 16 0.777889 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 9.282156D-01 - MO Center= -3.2D-17, 9.0D-17, -2.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.537886 1 P dxz 15 -0.782402 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 9.282156D-01 - MO Center= 4.2D-17, -3.4D-17, 1.1D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.701861 1 P dyz 19 -0.170915 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 9.282156D-01 - MO Center= -2.2D-17, 6.2D-17, -1.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.983342 1 P dzz 17 -0.517505 1 P dyy - 14 -0.465837 1 P dxx 18 0.288030 1 P dyz - - Vector 19 Occ=0.000000D+00 E= 3.576147D+00 - MO Center= 3.0D-18, -2.8D-19, -1.2D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.907140 1 P s 14 2.587751 1 P dxx - 17 2.587751 1 P dyy 19 2.587751 1 P dzz - 2 0.624976 1 P s 1 0.202139 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 8 9 11 - overlap 1.000 1.000 0.815 0.849 0.932 1.000 0.917 0.844 0.818 0.921 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 12 13 16 16 17 14 18 19 - overlap 0.924 0.961 1.000 0.702 0.707 0.966 0.882 0.864 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7504 (Exact = 3.7500) - - - Task times cpu: 2.1s wall: 2.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew86 Correlation (JP Perdew, Phys.Rev. B 33, 8822 (1986) doi:10.1103/PhysRevB.33.8822) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 88.0 - Time prior to 1st pass: 88.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.2295328999 -3.41D+02 1.64D-02 2.53D-02 88.4 - 4.36D-03 1.96D-03 - d= 0,ls=0.0,diis 2 -341.2475155187 -1.80D-02 3.17D-03 9.93D-04 88.7 - 2.85D-03 9.20D-04 - d= 0,ls=0.0,diis 3 -341.2484238987 -9.08D-04 1.23D-03 6.91D-05 89.1 - 1.41D-03 9.34D-05 - d= 0,ls=0.0,diis 4 -341.2485545822 -1.31D-04 2.18D-04 1.64D-06 89.5 - 3.73D-04 5.07D-06 - d= 0,ls=0.0,diis 5 -341.2485597268 -5.14D-06 2.83D-05 5.55D-08 89.8 - 2.80D-05 2.49D-08 - d= 0,ls=0.0,diis 6 -341.2485597705 -4.37D-08 2.60D-06 4.86D-10 90.2 - 6.50D-07 4.01D-11 - - - Total DFT energy = -341.248559770536 - One electron energy = -471.582346915149 - Coulomb energy = 153.528063183023 - Exchange-Corr. energy = -23.194276038409 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989930 - - Total iterative time = 2.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-8.000301D+01 - MO Center= -2.0D-18, 1.3D-19, -2.7D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996938 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.568928D+00 - MO Center= 6.8D-17, 1.3D-16, 8.1D-18, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050958 1 P s 1 0.300794 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.464113D+00 - MO Center= -3.8D-17, -2.0D-17, -6.1D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.667300 1 P px 7 0.548062 1 P pz - 6 0.500944 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.464113D+00 - MO Center= -2.5D-18, -3.4D-17, 2.4D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.735074 1 P px 6 -0.549701 1 P py - 7 -0.392557 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.464113D+00 - MO Center= 5.0D-18, -7.6D-17, -1.0D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.736297 1 P pz 6 -0.665950 1 P py - - Vector 6 Occ=1.000000D+00 E=-8.637336D-01 - MO Center= -2.6D-16, -3.8D-16, -1.6D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.575793 1 P s 4 -0.458130 1 P s - 2 0.346655 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.172361D-01 - MO Center= 1.4D-17, 3.8D-17, 6.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.786179 1 P pz 13 -0.340752 1 P pz - 7 -0.269704 1 P pz - - Vector 8 Occ=1.000000D+00 E=-4.172361D-01 - MO Center= 1.9D-16, 2.4D-16, 5.3D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.573158 1 P px 9 0.540311 1 P py - 11 -0.248423 1 P px 12 -0.234186 1 P py - 5 -0.196625 1 P px 6 -0.185357 1 P py - - Vector 9 Occ=1.000000D+00 E=-4.172361D-01 - MO Center= 3.0D-18, -3.8D-16, -5.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.571490 1 P py 8 0.540137 1 P px - 12 0.247700 1 P py 11 -0.234110 1 P px - 6 0.196053 1 P py 5 -0.185297 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.340340D-01 - MO Center= -1.3D-17, 6.2D-16, 6.5D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.244174 1 P py 9 1.101525 1 P py - 6 -0.264152 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.340340D-01 - MO Center= 2.3D-16, -2.8D-16, -4.7D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.197294 1 P pz 10 1.060020 1 P pz - 11 -0.342503 1 P px 8 -0.303234 1 P px - 7 -0.254198 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.340340D-01 - MO Center= -4.0D-16, -1.1D-16, -2.4D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.196104 1 P px 8 1.058967 1 P px - 13 0.342754 1 P pz 10 0.303457 1 P pz - 5 -0.253946 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.868715D-01 - MO Center= 2.0D-16, -7.4D-16, 5.4D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.835302 1 P s 3 1.452207 1 P s - 14 -0.158618 1 P dxx 17 -0.158618 1 P dyy - 19 -0.158618 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.220160D-01 - MO Center= 1.1D-16, 5.2D-16, 1.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.400459 1 P dxy 18 0.705489 1 P dyz - 17 0.369052 1 P dyy 14 -0.310762 1 P dxx - 16 0.262027 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 8.220160D-01 - MO Center= 1.8D-17, 5.0D-16, -4.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.569663 1 P dyz 15 -0.702019 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 8.220160D-01 - MO Center= 1.9D-16, 9.6D-17, 1.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.675308 1 P dxz 17 -0.244437 1 P dyy - - Vector 17 Occ=0.000000D+00 E= 8.220160D-01 - MO Center= -1.5D-16, -1.1D-16, 2.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.800184 1 P dxx 17 -0.736471 1 P dyy - 15 0.711340 1 P dxy 16 -0.304834 1 P dxz - 18 0.166084 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 8.220160D-01 - MO Center= 6.7D-17, -6.6D-17, -1.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.988266 1 P dzz 17 -0.497465 1 P dyy - 14 -0.490800 1 P dxx 15 0.187593 1 P dxy - 16 -0.178191 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.570799D+00 - MO Center= 2.3D-19, 1.1D-17, 7.3D-18, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.904037 1 P s 14 2.588359 1 P dxx - 17 2.588359 1 P dyy 19 2.588359 1 P dzz - 2 0.625724 1 P s 1 0.202030 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.998116D+01 - MO Center= 8.8D-19, -2.9D-18, -2.6D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997019 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.547279D+00 - MO Center= 8.2D-17, -2.2D-17, 6.8D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.051155 1 P s 1 0.300633 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.424348D+00 - MO Center= -9.4D-17, -1.8D-17, -3.1D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.857305 1 P px 6 -0.447474 1 P py - 7 0.245370 1 P pz - - Vector 4 Occ=1.000000D+00 E=-5.424348D+00 - MO Center= 5.0D-18, -6.2D-18, 1.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.805339 1 P py 5 0.506403 1 P px - 7 -0.300662 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.424348D+00 - MO Center= -3.7D-17, 7.9D-17, -1.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.919134 1 P pz 6 0.382895 1 P py - - Vector 6 Occ=1.000000D+00 E=-6.166191D-01 - MO Center= 1.0D-16, 1.1D-16, -9.9D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.588343 1 P s 4 -0.483459 1 P s - 2 0.346906 1 P s - - Vector 7 Occ=0.000000D+00 E=-3.978316D-03 - MO Center= 1.9D-17, -1.1D-16, -2.0D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.638844 1 P py 9 -0.482775 1 P py - 6 0.194571 1 P py - - Vector 8 Occ=0.000000D+00 E=-3.978316D-03 - MO Center= -1.1D-16, -2.3D-17, -1.1D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.565379 1 P px 8 -0.427257 1 P px - 13 0.297477 1 P pz 10 -0.224804 1 P pz - 5 0.172196 1 P px - - Vector 9 Occ=0.000000D+00 E=-3.978316D-03 - MO Center= -1.1D-16, 3.5D-17, 1.5D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.569342 1 P pz 10 -0.430252 1 P pz - 11 -0.298925 1 P px 8 0.225898 1 P px - 7 0.173403 1 P pz - - Vector 10 Occ=0.000000D+00 E= 4.028379D-01 - MO Center= -2.2D-16, 2.8D-15, -3.9D-16, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.254704 1 P py 12 1.110728 1 P py - 6 -0.322614 1 P py - - Vector 11 Occ=0.000000D+00 E= 4.028379D-01 - MO Center= 1.3D-16, -1.6D-16, -2.3D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.254066 1 P pz 13 1.110164 1 P pz - 7 -0.322450 1 P pz - - Vector 12 Occ=0.000000D+00 E= 4.028379D-01 - MO Center= 5.4D-16, -4.6D-18, 7.8D-17, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.256361 1 P px 11 1.112195 1 P px - 5 -0.323040 1 P px - - Vector 13 Occ=0.000000D+00 E= 4.247316D-01 - MO Center= -8.3D-16, -2.4D-15, 2.5D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.828725 1 P s 3 1.428815 1 P s - 14 -0.172675 1 P dxx 17 -0.172675 1 P dyy - 19 -0.172675 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 9.393733D-01 - MO Center= 5.7D-17, -7.9D-17, 2.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.359696 1 P dyz 16 -0.905132 1 P dxz - 15 0.390548 1 P dxy 17 -0.223356 1 P dyy - 19 0.197947 1 P dzz - - Vector 15 Occ=0.000000D+00 E= 9.393733D-01 - MO Center= -1.7D-16, -9.8D-17, 6.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.359888 1 P dxz 18 1.005598 1 P dyz - 15 -0.370738 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 9.393733D-01 - MO Center= 7.4D-17, -3.1D-16, -1.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.038567 1 P dxy 17 -0.721070 1 P dyy - 16 0.508133 1 P dxz 14 0.416849 1 P dxx - 19 0.304221 1 P dzz 18 -0.301109 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 9.393733D-01 - MO Center= -1.3D-16, 1.8D-16, 4.6D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.200490 1 P dxy 14 -0.617680 1 P dxx - 17 0.599803 1 P dyy 16 0.270352 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 9.393733D-01 - MO Center= -2.4D-16, -2.0D-18, -3.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.931354 1 P dzz 14 -0.666014 1 P dxx - 15 -0.436151 1 P dxy 17 -0.265340 1 P dyy - 18 -0.216385 1 P dyz - - Vector 19 Occ=0.000000D+00 E= 3.597177D+00 - MO Center= -6.4D-18, -8.4D-18, -6.0D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.908583 1 P s 14 2.587627 1 P dxx - 17 2.587627 1 P dyy 19 2.587627 1 P dzz - 2 0.625161 1 P s 1 0.202210 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 9 8 7 10 - overlap 1.000 1.000 0.656 0.783 0.814 1.000 0.843 0.704 0.764 0.956 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 17 14 15 16 18 19 - overlap 0.947 0.942 1.000 0.871 0.647 0.738 0.741 0.897 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7502 (Exact = 3.7500) - - - Task times cpu: 2.3s wall: 2.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew91 Correlation (JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, C. Fiolhais, Phys.Rev. B 46, 6671 (1992) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 90.3 - Time prior to 1st pass: 90.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.2093745744 -3.41D+02 1.68D-02 2.68D-02 90.7 - 4.43D-03 2.11D-03 - d= 0,ls=0.0,diis 2 -341.2284219302 -1.90D-02 3.37D-03 1.12D-03 91.1 - 2.75D-03 8.68D-04 - d= 0,ls=0.0,diis 3 -341.2293379340 -9.16D-04 1.20D-03 6.82D-05 91.5 - 1.34D-03 8.99D-05 - d= 0,ls=0.0,diis 4 -341.2294626611 -1.25D-04 2.27D-04 1.73D-06 91.9 - 4.03D-04 6.02D-06 - d= 0,ls=0.0,diis 5 -341.2294687453 -6.08D-06 3.03D-05 6.25D-08 92.2 - 3.21D-05 3.19D-08 - d= 0,ls=0.0,diis 6 -341.2294687991 -5.38D-08 2.82D-06 5.87D-10 92.6 - 7.72D-07 5.33D-11 - - - Total DFT energy = -341.229468799092 - One electron energy = -471.629005740268 - Coulomb energy = 153.578906254342 - Exchange-Corr. energy = -23.179369313166 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990100 - - Total iterative time = 2.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.999044D+01 - MO Center= -9.7D-15, -8.6D-20, 7.1D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996904 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.563590D+00 - MO Center= -1.2D-11, -1.1D-17, -3.2D-17, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050946 1 P s 1 0.300865 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.462211D+00 - MO Center= 1.1D-11, 5.5D-15, 4.9D-15, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.998393 1 P px - - Vector 4 Occ=1.000000D+00 E=-5.462211D+00 - MO Center= -3.5D-13, 8.6D-16, -1.8D-15, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.899299 1 P pz 6 -0.433647 1 P py - - Vector 5 Occ=1.000000D+00 E=-5.462211D+00 - MO Center= -3.5D-13, -6.4D-15, -3.1D-15, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.899299 1 P py 7 0.433647 1 P pz - - Vector 6 Occ=1.000000D+00 E=-8.625699D-01 - MO Center= -3.9D-10, -5.3D-17, -2.0D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.567676 1 P s 4 -0.459320 1 P s - 2 0.345871 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.166830D-01 - MO Center= 3.6D-10, 9.4D-16, -1.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.790408 1 P px 11 -0.338595 1 P px - 5 -0.270710 1 P px - - Vector 8 Occ=1.000000D+00 E=-4.166830D-01 - MO Center= -8.2D-11, 4.6D-16, 1.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.746102 1 P pz 13 -0.319615 1 P pz - 9 0.260913 1 P py 7 -0.255535 1 P pz - - Vector 9 Occ=1.000000D+00 E=-4.166830D-01 - MO Center= -8.2D-11, -1.2D-15, 2.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.746102 1 P py 12 -0.319615 1 P py - 10 -0.260913 1 P pz 6 -0.255535 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.378666D-01 - MO Center= -3.6D-11, -9.3D-16, -1.5D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.239399 1 P py 9 1.094788 1 P py - 6 -0.262187 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.378666D-01 - MO Center= -3.6D-11, -2.1D-17, 1.2D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.239399 1 P pz 10 1.094788 1 P pz - 7 -0.262187 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.378666D-01 - MO Center= -3.6D-10, 1.2D-16, -1.1D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.246177 1 P px 8 1.100776 1 P px - 5 -0.263621 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.921931D-01 - MO Center= 2.4D-10, 7.6D-16, -3.5D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.835003 1 P s 3 1.449341 1 P s - 14 -0.160055 1 P dxx 17 -0.160055 1 P dyy - 19 -0.160055 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.226800D-01 - MO Center= 1.6D-10, -6.8D-16, 2.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.000000 1 P dxx 17 -0.499994 1 P dyy - 19 -0.500006 1 P dzz - - Vector 15 Occ=0.000000D+00 E= 8.226800D-01 - MO Center= 1.2D-10, 1.4D-15, -3.1D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.719341 1 P dxz 15 -0.209444 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 8.226800D-01 - MO Center= 1.2D-10, 2.1D-15, 7.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.719341 1 P dxy 16 0.209444 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 8.226800D-01 - MO Center= 3.2D-20, 6.4D-16, 1.5D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.947852 1 P dyz 17 -0.724846 1 P dyy - 19 0.724836 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 8.226800D-01 - MO Center= 8.2D-20, -3.0D-15, 9.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.449681 1 P dyz 17 0.473925 1 P dyy - 19 -0.473927 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.574913D+00 - MO Center= 1.6D-13, -3.1D-18, -1.9D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.905528 1 P s 14 2.588236 1 P dxx - 17 2.588236 1 P dyy 19 2.588236 1 P dzz - 2 0.626187 1 P s 1 0.202221 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.996848D+01 - MO Center= -8.4D-15, -4.9D-18, 7.6D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996985 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.541874D+00 - MO Center= -6.1D-12, -6.0D-17, 9.4D-18, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.051200 1 P s 1 0.300721 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.422118D+00 - MO Center= -7.6D-14, -8.0D-16, -1.9D-15, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.919438 1 P pz 6 0.387675 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.422118D+00 - MO Center= -7.6D-14, -5.7D-16, 2.3D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.919439 1 P py 7 -0.387675 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.422118D+00 - MO Center= 5.2D-12, 1.4D-15, 1.7D-15, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.997827 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.090370D-01 - MO Center= 5.8D-10, 1.2D-16, 5.7D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.588806 1 P s 4 -0.475010 1 P s - 2 0.346373 1 P s - - Vector 7 Occ=0.000000D+00 E= 9.015528D-03 - MO Center= -5.5D-12, -6.2D-18, -4.7D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.622864 1 P pz 10 -0.508566 1 P pz - 7 0.201458 1 P pz - - Vector 8 Occ=0.000000D+00 E= 9.015528D-03 - MO Center= -5.5D-12, 1.1D-15, 4.1D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.622864 1 P py 9 -0.508566 1 P py - 6 0.201458 1 P py - - Vector 9 Occ=0.000000D+00 E= 9.015528D-03 - MO Center= -7.4D-10, -1.3D-15, 4.9D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.622875 1 P px 8 -0.508575 1 P px - 5 0.201461 1 P px - - Vector 10 Occ=0.000000D+00 E= 4.177155D-01 - MO Center= -1.5D-11, 8.9D-16, 1.4D-15, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.035240 1 P pz 13 0.932311 1 P pz - 9 0.711377 1 P py 12 0.640648 1 P py - 7 -0.264921 1 P pz 6 -0.182044 1 P py - - Vector 11 Occ=0.000000D+00 E= 4.177155D-01 - MO Center= -1.5D-11, -1.2D-15, 9.5D-16, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.035240 1 P py 12 0.932311 1 P py - 10 -0.711377 1 P pz 13 -0.640648 1 P pz - 6 -0.264921 1 P py 7 0.182044 1 P pz - - Vector 12 Occ=0.000000D+00 E= 4.177155D-01 - MO Center= -1.7D-10, 5.0D-16, -1.4D-15, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.256097 1 P px 11 1.131209 1 P px - 5 -0.321439 1 P px - - Vector 13 Occ=0.000000D+00 E= 4.425680D-01 - MO Center= 3.0D-10, 1.4D-17, -9.8D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.830949 1 P s 3 1.428675 1 P s - 14 -0.171481 1 P dxx 17 -0.171481 1 P dyy - 19 -0.171481 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 9.457142D-01 - MO Center= 1.0D-20, -4.2D-16, 3.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.731395 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 9.457142D-01 - MO Center= 8.5D-21, 2.0D-16, -1.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.865707 1 P dyy 19 -0.865688 1 P dzz - - Vector 16 Occ=0.000000D+00 E= 9.457142D-01 - MO Center= 2.1D-11, -2.4D-16, -1.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.717163 1 P dxy 16 -0.226610 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 9.457142D-01 - MO Center= 2.1D-11, 4.5D-16, 1.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.717163 1 P dxz 15 0.226610 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 9.457142D-01 - MO Center= 2.8D-11, -1.6D-17, -1.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.000000 1 P dxx 17 -0.499984 1 P dyy - 19 -0.500016 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.605074D+00 - MO Center= 4.0D-12, 8.1D-18, -1.1D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.908566 1 P s 14 2.587687 1 P dxx - 17 2.587687 1 P dyy 19 2.587687 1 P dzz - 2 0.625479 1 P s 1 0.202296 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 9 7 8 11 - overlap 1.000 1.000 1.000 0.750 0.750 1.000 0.972 0.915 0.915 0.739 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 12 13 18 17 16 15 14 19 - overlap 0.739 0.972 1.000 1.000 0.968 0.968 0.822 0.822 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7501 (Exact = 3.7500) - - - Task times cpu: 2.5s wall: 2.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 OP Correlation (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 92.7 - Time prior to 1st pass: 92.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1769795669 -3.41D+02 1.70D-02 2.63D-02 93.1 - 3.55D-03 1.19D-03 - d= 0,ls=0.0,diis 2 -341.1958686289 -1.89D-02 3.08D-03 9.49D-04 93.4 - 3.34D-03 1.15D-03 - d= 0,ls=0.0,diis 3 -341.1968567765 -9.88D-04 1.28D-03 7.17D-05 93.8 - 1.64D-03 1.24D-04 - d= 0,ls=0.0,diis 4 -341.1970140157 -1.57D-04 2.36D-04 1.89D-06 94.1 - 4.17D-04 6.23D-06 - d= 0,ls=0.0,diis 5 -341.1970203103 -6.29D-06 3.03D-05 6.32D-08 94.5 - 2.77D-05 2.40D-08 - d= 0,ls=0.0,diis 6 -341.1970203573 -4.70D-08 2.80D-06 5.51D-10 94.8 - 6.67D-07 6.00D-11 - - - Total DFT energy = -341.197020357332 - One electron energy = -471.593886518732 - Coulomb energy = 153.540148441059 - Exchange-Corr. energy = -23.143282279659 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990137 - - Total iterative time = 2.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-8.000243D+01 - MO Center= -1.0D-18, -2.9D-19, 2.0D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996905 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.554669D+00 - MO Center= 8.8D-17, -7.5D-17, -1.5D-16, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050478 1 P s 1 0.300703 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.457296D+00 - MO Center= -8.1D-17, 3.7D-17, 3.3D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.857344 1 P px 6 -0.386098 1 P py - 7 -0.335367 1 P pz - - Vector 4 Occ=1.000000D+00 E=-5.457296D+00 - MO Center= -3.5D-18, 5.0D-17, 6.8D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.791024 1 P py 5 0.494996 1 P px - 7 0.354741 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.457296D+00 - MO Center= -4.2D-17, -7.0D-17, 1.3D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.870786 1 P pz 6 -0.470946 1 P py - - Vector 6 Occ=1.000000D+00 E=-8.514584D-01 - MO Center= -9.0D-17, 1.3D-16, 4.2D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.585078 1 P s 4 -0.451424 1 P s - 2 0.347637 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.038972D-01 - MO Center= -3.3D-16, -8.5D-17, 3.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.756671 1 P pz 13 -0.323535 1 P pz - 7 -0.259305 1 P pz 9 0.197284 1 P py - - Vector 8 Occ=1.000000D+00 E=-4.038972D-01 - MO Center= -2.2D-16, -4.1D-17, -3.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.717862 1 P py 12 -0.306941 1 P py - 8 0.300629 1 P px 6 -0.246005 1 P py - - Vector 9 Occ=1.000000D+00 E=-4.038972D-01 - MO Center= 8.4D-17, -3.6D-17, -3.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.721869 1 P px 11 -0.308654 1 P px - 9 -0.266722 1 P py 5 -0.247378 1 P px - 10 0.182076 1 P pz - - Vector 10 Occ=0.000000D+00 E= 3.420060D-01 - MO Center= -9.1D-18, -1.1D-16, -7.7D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.241441 1 P pz 10 1.096190 1 P pz - 7 -0.262681 1 P pz - - Vector 11 Occ=0.000000D+00 E= 3.420060D-01 - MO Center= -5.2D-18, -5.4D-16, -1.5D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.223499 1 P py 9 1.080347 1 P py - 6 -0.258885 1 P py 11 -0.210466 1 P px - 8 -0.185841 1 P px - - Vector 12 Occ=0.000000D+00 E= 3.420060D-01 - MO Center= -3.8D-17, 1.4D-16, 1.3D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.228110 1 P px 8 1.084418 1 P px - 5 -0.259860 1 P px 12 0.212008 1 P py - 9 0.187203 1 P py - - Vector 13 Occ=0.000000D+00 E= 4.007701D-01 - MO Center= -8.7D-17, 6.3D-16, 5.2D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.836968 1 P s 3 1.455917 1 P s - 14 -0.155963 1 P dxx 17 -0.155963 1 P dyy - 19 -0.155963 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.337002D-01 - MO Center= 1.2D-18, 3.6D-17, -1.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.963917 1 P dxy 14 0.771422 1 P dxx - 18 0.521108 1 P dyz 19 -0.401406 1 P dzz - 17 -0.370016 1 P dyy - - Vector 15 Occ=0.000000D+00 E= 8.337002D-01 - MO Center= 2.0D-16, 3.1D-16, 3.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.418768 1 P dyz 14 -0.488136 1 P dxx - 15 0.427958 1 P dxy 17 0.331408 1 P dyy - 16 -0.242086 1 P dxz 19 0.156727 1 P dzz - - Vector 16 Occ=0.000000D+00 E= 8.337002D-01 - MO Center= 8.3D-17, 7.0D-17, -6.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.368122 1 P dxy 18 -0.819364 1 P dyz - 14 -0.376308 1 P dxx 19 0.226241 1 P dzz - 16 -0.162041 1 P dxz 17 0.150067 1 P dyy - - Vector 17 Occ=0.000000D+00 E= 8.337002D-01 - MO Center= 3.7D-16, 1.1D-17, 5.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.703466 1 P dxz 14 -0.157086 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 8.337002D-01 - MO Center= -2.1D-18, 4.1D-17, 1.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.869955 1 P dzz 17 0.851293 1 P dyy - 18 -0.189658 1 P dyz - - Vector 19 Occ=0.000000D+00 E= 3.576428D+00 - MO Center= -7.1D-18, -1.6D-18, -1.9D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.902271 1 P s 14 2.588551 1 P dxx - 17 2.588551 1 P dyy 19 2.588551 1 P dzz - 2 0.626010 1 P s 1 0.202105 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.997995D+01 - MO Center= 1.1D-18, 1.8D-18, 7.4D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996985 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.532034D+00 - MO Center= 9.2D-17, 1.7D-17, 1.6D-16, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050705 1 P s 1 0.300553 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.416713D+00 - MO Center= 6.1D-18, -7.2D-17, -7.1D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.790427 1 P pz 6 0.591904 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.416713D+00 - MO Center= -9.8D-17, -1.3D-17, -6.2D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.934551 1 P px 6 0.338976 1 P py - - Vector 5 Occ=1.000000D+00 E=-5.416713D+00 - MO Center= -3.4D-17, 1.6D-17, -2.6D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.728190 1 P py 7 -0.602922 1 P pz - 5 -0.318966 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.080887D-01 - MO Center= 8.2D-17, 4.5D-17, -2.4D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.571513 1 P s 4 -0.497187 1 P s - 2 0.346228 1 P s - - Vector 7 Occ=0.000000D+00 E= 5.300477D-04 - MO Center= 4.9D-17, -1.2D-17, -4.4D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.641833 1 P pz 10 -0.482573 1 P pz - 7 0.194625 1 P pz - - Vector 8 Occ=0.000000D+00 E= 5.300477D-04 - MO Center= -1.3D-16, -1.0D-17, -4.1D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.622897 1 P px 8 -0.468336 1 P px - 5 0.188883 1 P px 12 -0.163761 1 P py - - Vector 9 Occ=0.000000D+00 E= 5.300477D-04 - MO Center= -4.6D-17, 4.7D-18, -2.8D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.621459 1 P py 9 -0.467255 1 P py - 6 0.188447 1 P py 11 0.161667 1 P px - - Vector 10 Occ=0.000000D+00 E= 4.131034D-01 - MO Center= -1.4D-16, -5.1D-16, -4.4D-16, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.868386 1 P pz 9 0.812022 1 P py - 13 0.767877 1 P pz 12 0.718037 1 P py - 8 0.433851 1 P px 11 0.383636 1 P px - 7 -0.223263 1 P pz 6 -0.208772 1 P py - - Vector 11 Occ=0.000000D+00 E= 4.131034D-01 - MO Center= -4.7D-16, 5.3D-17, 8.4D-17, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.168900 1 P px 11 1.033609 1 P px - 9 -0.460165 1 P py 12 -0.406905 1 P py - 5 -0.300526 1 P px 10 -0.153692 1 P pz - - Vector 12 Occ=0.000000D+00 E= 4.131034D-01 - MO Center= -5.0D-16, -1.3D-15, 1.8D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 -0.907737 1 P pz 9 0.854733 1 P py - 13 -0.802673 1 P pz 12 0.755804 1 P py - 7 0.233380 1 P pz 6 -0.219753 1 P py - 8 0.217133 1 P px 11 0.192001 1 P px - - Vector 13 Occ=0.000000D+00 E= 4.332634D-01 - MO Center= 7.9D-16, 2.1D-15, -1.4D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.825037 1 P s 3 1.429956 1 P s - 14 -0.174175 1 P dxx 17 -0.174175 1 P dyy - 19 -0.174175 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 9.477866D-01 - MO Center= -5.9D-18, 1.9D-17, -3.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.507809 1 P dxz 15 0.828203 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 9.477866D-01 - MO Center= -3.7D-17, 2.0D-16, 1.1D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.403204 1 P dxy 16 -0.759448 1 P dxz - 18 -0.656213 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 9.477866D-01 - MO Center= 1.5D-17, 2.2D-16, 1.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.596951 1 P dyz 15 0.554748 1 P dxy - 16 -0.358795 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 9.477866D-01 - MO Center= 2.9D-16, -2.6D-16, -4.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.988720 1 P dyy 19 -0.580313 1 P dzz - 14 -0.408407 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 9.477866D-01 - MO Center= -5.9D-17, -3.4D-17, 1.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.909209 1 P dxx 19 -0.802461 1 P dzz - 15 0.181011 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.600832D+00 - MO Center= -1.5D-17, -2.1D-18, 2.3D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.910015 1 P s 14 2.587537 1 P dxx - 17 2.587537 1 P dyy 19 2.587537 1 P dzz - 2 0.626105 1 P s 1 0.202542 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 4 5 6 7 9 8 10 - overlap 1.000 1.000 0.702 0.703 0.913 1.000 0.911 0.925 0.943 0.707 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 11 13 18 16 15 14 17 19 - overlap 0.674 0.820 1.000 0.760 0.885 0.889 0.897 0.901 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7506 (Exact = 3.7500) - - - Task times cpu: 2.2s wall: 2.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 94.9 - Time prior to 1st pass: 94.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.0035758611 -3.41D+02 6.71D-03 1.49D-02 95.4 - 3.76D-03 1.34D-02 - d= 0,ls=0.0,diis 2 -341.0085118783 -4.94D-03 1.89D-03 2.85D-04 95.9 - 1.13D-03 1.29D-04 - d= 0,ls=0.0,diis 3 -341.0098543981 -1.34D-03 7.75D-04 2.48D-05 96.5 - 8.69D-04 2.81D-05 - d= 0,ls=0.0,diis 4 -341.0104410479 -5.87D-04 2.34D-04 2.08D-06 97.0 - 2.96D-04 2.26D-06 - d= 0,ls=0.0,diis 5 -341.0106101395 -1.69D-04 3.56D-05 4.49D-08 97.6 - 4.64D-05 4.99D-08 - Resetting Diis - d= 0,ls=0.0,diis 6 -341.0106280336 -1.79D-05 2.78D-06 4.67D-10 98.1 - 6.66D-07 2.60D-11 - d= 0,ls=0.0,diis 7 -341.0106296441 -1.61D-06 9.45D-08 1.46D-12 98.6 - 5.92D-08 1.04D-12 - d= 0,ls=0.0,diis 8 -341.0106295979 4.62D-08 1.86D-08 4.41D-14 99.2 - 9.30D-09 8.09D-15 - - - Total DFT energy = -341.010629597889 - One electron energy = -470.285445751003 - Coulomb energy = 152.116728792536 - Exchange-Corr. energy = -22.841912639422 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999984622 - - Total iterative time = 4.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.975398D+01 - MO Center= -5.3D-16, -6.4D-18, 1.7D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996819 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.375774D+00 - MO Center= -7.8D-13, -9.9D-17, -1.0D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044344 1 P s 1 0.298832 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.283720D+00 - MO Center= 5.2D-13, 9.4D-17, -4.8D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.995387 1 P px - - Vector 4 Occ=1.000000D+00 E=-5.283720D+00 - MO Center= -7.3D-14, -2.8D-16, 2.3D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.807295 1 P py 7 -0.582298 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.283720D+00 - MO Center= -7.3D-14, 2.6D-16, 3.7D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.807294 1 P pz 6 0.582298 1 P py - - Vector 6 Occ=1.000000D+00 E=-7.924951D-01 - MO Center= -9.1D-11, 6.6D-16, 5.8D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.556207 1 P s 4 -0.512064 1 P s - 2 0.353632 1 P s - - Vector 7 Occ=1.000000D+00 E=-3.596648D-01 - MO Center= 8.8D-11, 6.5D-16, 1.5D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.715530 1 P px 11 -0.420580 1 P px - 5 -0.258290 1 P px - - Vector 8 Occ=1.000000D+00 E=-3.596648D-01 - MO Center= -1.9D-11, -8.4D-16, -1.7D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.606482 1 P pz 9 0.379688 1 P py - 13 -0.356483 1 P pz 12 -0.223176 1 P py - 7 -0.218926 1 P pz - - Vector 9 Occ=1.000000D+00 E=-3.596648D-01 - MO Center= -1.9D-11, 6.5D-18, 8.7D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.606482 1 P py 10 -0.379688 1 P pz - 12 -0.356483 1 P py 13 0.223176 1 P pz - 6 -0.218926 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.613958D-01 - MO Center= -4.9D-10, -7.0D-15, -6.3D-16, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.220947 1 P px 8 1.150766 1 P px - 5 -0.286460 1 P px - - Vector 11 Occ=0.000000D+00 E= 3.613958D-01 - MO Center= -9.9D-12, 7.0D-15, 4.9D-15, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.997437 1 P py 9 0.940103 1 P py - 13 0.704153 1 P pz 10 0.663678 1 P pz - 6 -0.234020 1 P py 7 -0.165209 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.613958D-01 - MO Center= -9.9D-12, 1.9D-15, -2.7D-15, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.997437 1 P pz 10 0.940103 1 P pz - 12 -0.704153 1 P py 9 -0.663678 1 P py - 7 -0.234020 1 P pz 6 0.165209 1 P py - - Vector 13 Occ=0.000000D+00 E= 4.084786D-01 - MO Center= 4.5D-10, -1.9D-15, -1.6D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.820999 1 P s 3 1.465523 1 P s - 14 -0.160730 1 P dxx 17 -0.160730 1 P dyy - 19 -0.160730 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.863381D-01 - MO Center= 3.9D-11, 2.0D-15, -3.6D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.000000 1 P dxx 17 -0.500036 1 P dyy - 19 -0.499964 1 P dzz - - Vector 15 Occ=0.000000D+00 E= 8.863381D-01 - MO Center= 2.9D-11, -2.5D-15, 6.8D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.715600 1 P dxy 16 -0.238154 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 8.863381D-01 - MO Center= 2.9D-11, 7.7D-16, -4.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.715600 1 P dxz 15 0.238154 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 8.863381D-01 - MO Center= 1.6D-18, 3.7D-16, -6.3D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.726440 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 8.863381D-01 - MO Center= 5.2D-19, -2.2D-16, 3.7D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.863202 1 P dyy 19 -0.863238 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.624122D+00 - MO Center= 2.1D-13, -4.0D-18, -9.8D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.903243 1 P s 14 2.588545 1 P dxx - 17 2.588545 1 P dyy 19 2.588545 1 P dzz - 2 0.631687 1 P s 1 0.204000 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.973254D+01 - MO Center= -3.0D-16, -1.7D-18, -4.6D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996894 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.349493D+00 - MO Center= 5.8D-13, -1.1D-17, 2.2D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.046207 1 P s 1 0.299242 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.239250D+00 - MO Center= 4.3D-14, -5.7D-16, -4.7D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.751873 1 P py 7 0.652858 1 P pz - - Vector 4 Occ=1.000000D+00 E=-5.239250D+00 - MO Center= 4.3D-14, -2.4D-16, 2.8D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.751874 1 P pz 6 -0.652858 1 P py - - Vector 5 Occ=1.000000D+00 E=-5.239250D+00 - MO Center= -5.2D-13, 8.2D-16, 1.9D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.995759 1 P px - - Vector 6 Occ=1.000000D+00 E=-4.868350D-01 - MO Center= 1.0D-10, -3.0D-16, -2.1D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.602525 1 P s 4 -0.511183 1 P s - 2 0.354308 1 P s - - Vector 7 Occ=0.000000D+00 E= 9.607269D-02 - MO Center= -1.2D-10, 3.6D-14, -1.4D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.751344 1 P px 8 -0.357602 1 P px - 5 0.164941 1 P px - - Vector 8 Occ=0.000000D+00 E= 9.607269D-02 - MO Center= 3.4D-12, -4.6D-15, -1.1D-14, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.694747 1 P pz 10 -0.330665 1 P pz - 12 0.286087 1 P py 7 0.152517 1 P pz - - Vector 9 Occ=0.000000D+00 E= 9.607269D-02 - MO Center= 3.4D-12, -3.1D-14, 1.3D-14, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.694747 1 P py 9 -0.330665 1 P py - 13 -0.286087 1 P pz 6 0.152517 1 P py - - Vector 10 Occ=0.000000D+00 E= 4.863854D-01 - MO Center= 4.8D-12, 4.4D-14, 9.9D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.275881 1 P py 12 1.025225 1 P py - 6 -0.339308 1 P py 10 0.283772 1 P pz - 13 0.228023 1 P pz - - Vector 11 Occ=0.000000D+00 E= 4.863854D-01 - MO Center= 4.8D-12, -5.6D-15, 2.5D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.275881 1 P pz 13 1.025225 1 P pz - 7 -0.339308 1 P pz 9 -0.283772 1 P py - 12 -0.228023 1 P py - - Vector 12 Occ=0.000000D+00 E= 4.863854D-01 - MO Center= 4.1D-10, -3.8D-14, -3.6D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.307058 1 P px 11 1.050277 1 P px - 5 -0.347599 1 P px - - Vector 13 Occ=0.000000D+00 E= 5.084492D-01 - MO Center= -3.8D-10, -1.2D-16, 1.7D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.821144 1 P s 3 1.435857 1 P s - 14 -0.173621 1 P dxx 17 -0.173621 1 P dyy - 19 -0.173621 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 1.068978D+00 - MO Center= -7.8D-19, 6.3D-16, -8.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.731158 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 1.068978D+00 - MO Center= -4.6D-19, -5.8D-16, 9.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.865498 1 P dyy 19 -0.865660 1 P dzz - - Vector 16 Occ=0.000000D+00 E= 1.068978D+00 - MO Center= -8.3D-12, 2.1D-14, 8.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.731686 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 1.068978D+00 - MO Center= -8.3D-12, 1.7D-16, -1.2D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.731702 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 1.068978D+00 - MO Center= -1.1D-11, -2.0D-14, 3.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.999991 1 P dxx 17 -0.500143 1 P dyy - 19 -0.499849 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.712984D+00 - MO Center= 9.3D-13, 9.5D-18, 9.4D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.905923 1 P s 14 2.587727 1 P dxx - 17 2.587727 1 P dyy 19 2.587727 1 P dzz - 2 0.628634 1 P s 1 0.203499 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 8 9 12 - overlap 1.000 1.000 1.000 0.973 0.973 1.000 0.958 0.945 0.945 0.958 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 11 13 18 16 17 14 15 19 - overlap 0.884 0.884 1.000 1.000 0.988 0.988 0.994 0.994 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7501 (Exact = 3.7500) - - - Task times cpu: 4.4s wall: 4.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 FT97 Correlation (M Filatov, W Thiel, Int.J.Quant.Chem. 62, 603 (1997) doi:10.1002/(SICI)1097-461X(1997)62:6<603::AID-QUA4>3.0.CO;2-#) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 99.3 - Time prior to 1st pass: 99.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1672062377 -3.41D+02 1.94D-02 3.64D-02 99.7 - 2.89D-03 2.97D-03 - d= 0,ls=0.0,diis 2 -341.1924137108 -2.52D-02 3.78D-03 1.22D-03 100.1 - 4.29D-03 1.73D-03 - d= 0,ls=0.0,diis 3 -341.1941686355 -1.75D-03 1.39D-03 9.70D-05 100.4 - 1.97D-03 3.49D-04 - d= 0,ls=0.0,diis 4 -341.1945438812 -3.75D-04 7.15D-04 9.33D-06 100.8 - 1.46D-03 6.89D-05 - d= 0,ls=0.0,diis 5 -341.1946232713 -7.94D-05 5.65D-05 2.10D-07 101.1 - 1.36D-04 1.49D-06 - d= 0,ls=0.0,diis 6 -341.1946240605 -7.89D-07 1.03D-05 9.10D-09 101.5 - 1.56D-05 5.56D-09 - d= 0,ls=0.0,diis 7 -341.1946240703 -9.79D-09 8.86D-07 5.59D-11 101.9 - 2.12D-06 2.90D-10 - - - Total DFT energy = -341.194624070333 - One electron energy = -471.724700941432 - Coulomb energy = 153.688574526706 - Exchange-Corr. energy = -23.158497655607 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999991522 - - Total iterative time = 2.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.997273D+01 - MO Center= -3.6D-17, -7.6D-19, -1.6D-17, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996924 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.555743D+00 - MO Center= -4.0D-14, -3.1D-14, -1.9D-13, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050863 1 P s 1 0.300795 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.450752D+00 - MO Center= -4.3D-14, 4.1D-14, 1.4D-13, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.917170 1 P pz 5 -0.278828 1 P px - 6 0.278483 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.450752D+00 - MO Center= 7.5D-14, 7.3D-15, 2.1D-14, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.958405 1 P px 7 0.262344 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.450752D+00 - MO Center= -1.4D-15, -1.9D-14, 5.3D-15, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.953840 1 P py 7 -0.294064 1 P pz - - Vector 6 Occ=1.000000D+00 E=-8.680685D-01 - MO Center= 2.1D-13, -2.6D-13, 4.9D-12, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.569616 1 P s 4 -0.431963 1 P s - 2 0.344581 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.157147D-01 - MO Center= 2.3D-13, 1.4D-12, 6.0D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.789162 1 P py 12 -0.306077 1 P py - 6 -0.268476 1 P py 10 -0.183654 1 P pz - - Vector 8 Occ=1.000000D+00 E=-4.157147D-01 - MO Center= -3.3D-12, -1.1D-12, -3.6D-12, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.653399 1 P pz 8 0.447675 1 P px - 13 -0.253421 1 P pz 7 -0.222289 1 P pz - 9 0.175839 1 P py 11 -0.173631 1 P px - 5 -0.152301 1 P px - - Vector 9 Occ=1.000000D+00 E=-4.157147D-01 - MO Center= 2.4D-12, -3.3D-13, -1.0D-12, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.675346 1 P px 10 -0.444526 1 P pz - 11 -0.261933 1 P px 5 -0.229755 1 P px - 13 0.172410 1 P pz 7 0.151230 1 P pz - - Vector 10 Occ=0.000000D+00 E= 3.380362D-01 - MO Center= 1.5D-13, -7.4D-12, 2.9D-12, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.201544 1 P py 9 1.041340 1 P py - 13 -0.353262 1 P pz 10 -0.306161 1 P pz - 6 -0.248111 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.380362D-01 - MO Center= 1.8D-11, 6.7D-12, 2.4D-11, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.973576 1 P pz 10 0.843768 1 P pz - 11 0.736150 1 P px 8 0.637998 1 P px - 12 0.280740 1 P py 9 0.243309 1 P py - 7 -0.201037 1 P pz 5 -0.152010 1 P px - - Vector 12 Occ=0.000000D+00 E= 3.380362D-01 - MO Center= -1.8D-11, 3.8D-12, 1.3D-11, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.013206 1 P px 8 0.878113 1 P px - 13 -0.704229 1 P pz 10 -0.610333 1 P pz - 12 -0.214614 1 P py 5 -0.209220 1 P px - 9 -0.185999 1 P py - - Vector 13 Occ=0.000000D+00 E= 4.007642D-01 - MO Center= 1.3D-12, -2.5D-12, -3.5D-11, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.841616 1 P s 3 1.420461 1 P s - 14 -0.168448 1 P dxx 17 -0.168448 1 P dyy - 19 -0.168448 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.118634D-01 - MO Center= 5.6D-13, 1.7D-13, -4.6D-13, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.954824 1 P dyy 14 -0.538412 1 P dxx - 19 -0.416412 1 P dzz 15 -0.331603 1 P dxy - 16 0.311992 1 P dxz 18 -0.206758 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 8.118634D-01 - MO Center= -8.1D-13, 7.0D-13, -1.4D-12, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.034294 1 P dxy 16 -0.892261 1 P dxz - 18 0.664887 1 P dyz 19 -0.476080 1 P dzz - 17 0.292984 1 P dyy 14 0.183096 1 P dxx - - Vector 16 Occ=0.000000D+00 E= 8.118634D-01 - MO Center= 5.5D-13, -5.0D-13, -1.4D-12, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.519087 1 P dyz 15 -0.585090 1 P dxy - 14 -0.301900 1 P dxx 19 0.288485 1 P dzz - - Vector 17 Occ=0.000000D+00 E= 8.118634D-01 - MO Center= 3.5D-14, 2.8D-13, -9.4D-13, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.936744 1 P dxz 14 0.707716 1 P dxx - 19 -0.660327 1 P dzz 18 0.404689 1 P dyz - 15 -0.283655 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 8.118634D-01 - MO Center= -5.0D-13, -9.1D-13, -1.1D-12, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.182153 1 P dxy 16 1.108194 1 P dxz - 14 -0.290831 1 P dxx 19 0.284065 1 P dzz - 18 0.209233 1 P dyz - - Vector 19 Occ=0.000000D+00 E= 3.564500D+00 - MO Center= 2.1D-14, 5.7D-15, 1.2D-13, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.912362 1 P s 14 2.587549 1 P dxx - 17 2.587549 1 P dyy 19 2.587549 1 P dzz - 2 0.627496 1 P s 1 0.202738 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.994933D+01 - MO Center= -6.0D-17, -1.3D-17, -2.0D-17, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997004 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.532168D+00 - MO Center= -5.1D-14, -2.0D-14, -2.6D-14, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.051527 1 P s 1 0.300796 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.409051D+00 - MO Center= 2.4D-14, 2.9D-15, -1.8D-14, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.832424 1 P px 7 -0.538554 1 P pz - - Vector 4 Occ=1.000000D+00 E=-5.409051D+00 - MO Center= 2.1D-14, -1.0D-14, 3.1D-14, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.802477 1 P pz 5 0.549847 1 P px - 6 -0.223080 1 P py - - Vector 5 Occ=1.000000D+00 E=-5.409051D+00 - MO Center= -6.4D-16, 2.4D-14, 4.8D-15, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.966025 1 P py 7 0.249111 1 P pz - - Vector 6 Occ=1.000000D+00 E=-6.211028D-01 - MO Center= -4.4D-13, -2.4D-13, -4.3D-13, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.549367 1 P s 3 -0.478436 1 P s - 2 -0.338465 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.562848D-02 - MO Center= -5.8D-14, -7.8D-14, -2.1D-14, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.493664 1 P px 8 -0.434464 1 P px - 13 -0.340193 1 P pz 10 0.299397 1 P pz - 5 0.169297 1 P px - - Vector 8 Occ=0.000000D+00 E=-1.562848D-02 - MO Center= 2.8D-13, -3.2D-13, 5.7D-13, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.461980 1 P pz 10 -0.406579 1 P pz - 11 0.341811 1 P px 8 -0.300821 1 P px - 12 -0.182239 1 P py 9 0.160385 1 P py - 7 0.158431 1 P pz - - Vector 9 Occ=0.000000D+00 E=-1.562848D-02 - MO Center= -1.0D-13, 3.6D-13, 1.5D-13, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.571161 1 P py 9 -0.502667 1 P py - 6 0.195874 1 P py 13 0.185243 1 P pz - 10 -0.163028 1 P pz - - Vector 10 Occ=0.000000D+00 E= 4.373748D-01 - MO Center= -3.4D-12, -3.4D-13, 1.9D-12, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.073142 1 P px 11 0.982800 1 P px - 10 -0.629927 1 P pz 13 -0.576897 1 P pz - 5 -0.273175 1 P px 7 0.160351 1 P pz - - Vector 11 Occ=0.000000D+00 E= 4.373748D-01 - MO Center= -4.0D-12, 1.1D-12, -6.4D-12, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.054425 1 P pz 13 0.965659 1 P pz - 8 0.634118 1 P px 11 0.580735 1 P px - 7 -0.268410 1 P pz 9 -0.202476 1 P py - 12 -0.185431 1 P py 5 -0.161418 1 P px - - Vector 12 Occ=0.000000D+00 E= 4.373748D-01 - MO Center= -3.2D-13, -5.4D-12, -9.6D-13, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.227781 1 P py 12 1.124421 1 P py - 6 -0.312539 1 P py 10 0.215162 1 P pz - 13 0.197049 1 P pz - - Vector 13 Occ=0.000000D+00 E= 4.732931D-01 - MO Center= 6.9D-12, 4.2D-12, 5.2D-12, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.810088 1 P s 3 1.503386 1 P s - - Vector 14 Occ=0.000000D+00 E= 9.423490D-01 - MO Center= 4.3D-13, 6.4D-14, -1.6D-13, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.527250 1 P dxz 14 -0.409943 1 P dxx - 15 -0.331554 1 P dxy 17 0.313646 1 P dyy - - Vector 15 Occ=0.000000D+00 E= 9.423490D-01 - MO Center= 2.7D-13, 5.4D-15, -3.7D-14, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.841091 1 P dxx 19 -0.773518 1 P dzz - 16 0.536287 1 P dxz 18 0.277700 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 9.423490D-01 - MO Center= 2.3D-13, 1.9D-13, -1.0D-13, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.446938 1 P dxy 18 -0.839063 1 P dyz - 16 0.315721 1 P dxz 19 -0.162629 1 P dzz - 17 0.157666 1 P dyy - - Vector 17 Occ=0.000000D+00 E= 9.423490D-01 - MO Center= 8.7D-14, 2.0D-13, 1.8D-13, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.341482 1 P dyz 15 0.867489 1 P dxy - 17 -0.325225 1 P dyy 19 0.303487 1 P dzz - 16 0.226257 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 9.423490D-01 - MO Center= 7.1D-14, 1.8D-13, 1.1D-13, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.875460 1 P dyy 18 0.642730 1 P dyz - 19 -0.523302 1 P dzz 16 -0.478573 1 P dxz - 14 -0.352158 1 P dxx 15 0.171130 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.632992D+00 - MO Center= -3.4D-16, 7.3D-15, -3.7D-14, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.899952 1 P s 14 2.588919 1 P dxx - 17 2.588919 1 P dyy 19 2.588919 1 P dzz - 2 0.627613 1 P s 1 0.202135 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 9 8 7 12 - overlap 1.000 1.000 0.697 0.719 0.851 0.998 0.823 0.840 0.954 0.871 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 10 13 18 18 16 15 16 19 - overlap 0.894 0.942 0.998 0.716 0.638 0.735 0.956 0.597 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7541 (Exact = 3.7500) - - - Task times cpu: 2.7s wall: 2.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PBE Correlation (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 102.0 - Time prior to 1st pass: 102.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1581702985 -3.41D+02 1.67D-02 2.67D-02 102.4 - 4.27D-03 2.06D-03 - d= 0,ls=0.0,diis 2 -341.1770509668 -1.89D-02 3.40D-03 1.13D-03 102.8 - 2.73D-03 8.53D-04 - d= 0,ls=0.0,diis 3 -341.1779683827 -9.17D-04 1.18D-03 6.68D-05 103.2 - 1.32D-03 8.80D-05 - d= 0,ls=0.0,diis 4 -341.1780904783 -1.22D-04 2.26D-04 1.72D-06 103.6 - 4.01D-04 6.01D-06 - d= 0,ls=0.0,diis 5 -341.1780965515 -6.07D-06 2.99D-05 6.15D-08 103.9 - 3.16D-05 3.11D-08 - d= 0,ls=0.0,diis 6 -341.1780966043 -5.27D-08 2.80D-06 5.82D-10 104.3 - 7.66D-07 5.21D-11 - - - Total DFT energy = -341.178096604256 - One electron energy = -471.618559002362 - Coulomb energy = 153.567704458536 - Exchange-Corr. energy = -23.127242060429 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990071 - - Total iterative time = 2.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.997949D+01 - MO Center= -9.0D-15, -8.1D-18, -2.6D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996899 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.562345D+00 - MO Center= -1.1D-11, -7.8D-17, -4.3D-17, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050996 1 P s 1 0.300894 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.459926D+00 - MO Center= 1.0D-11, -7.4D-16, 2.1D-15, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.998387 1 P px - - Vector 4 Occ=1.000000D+00 E=-5.459926D+00 - MO Center= -3.3D-13, 9.8D-16, -2.0D-15, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.891077 1 P pz 6 -0.450286 1 P py - - Vector 5 Occ=1.000000D+00 E=-5.459926D+00 - MO Center= -3.3D-13, -2.1D-16, -1.1D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.891077 1 P py 7 0.450286 1 P pz - - Vector 6 Occ=1.000000D+00 E=-8.621397D-01 - MO Center= -3.7D-10, -3.1D-17, -2.5D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.564922 1 P s 4 -0.460263 1 P s - 2 0.345594 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.164224D-01 - MO Center= 3.4D-10, 1.7D-16, -6.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.789970 1 P px 11 -0.339090 1 P px - 5 -0.270620 1 P px - - Vector 8 Occ=1.000000D+00 E=-4.164224D-01 - MO Center= -7.7D-11, -3.1D-16, 4.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.641238 1 P pz 9 -0.461375 1 P py - 13 -0.275248 1 P pz 7 -0.219668 1 P pz - 12 0.198043 1 P py 6 0.158053 1 P py - - Vector 9 Occ=1.000000D+00 E=-4.164224D-01 - MO Center= -7.7D-11, 3.1D-16, 2.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.641238 1 P py 10 0.461375 1 P pz - 12 -0.275248 1 P py 6 -0.219668 1 P py - 13 -0.198043 1 P pz 7 -0.158053 1 P pz - - Vector 10 Occ=0.000000D+00 E= 3.385653D-01 - MO Center= -3.3D-11, 1.3D-16, 9.1D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.236579 1 P pz 10 1.092727 1 P pz - 7 -0.261735 1 P pz 12 0.153281 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.385653D-01 - MO Center= -3.3D-11, -7.6D-17, 1.0D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.236579 1 P py 9 1.092727 1 P py - 6 -0.261735 1 P py 13 -0.153281 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.385653D-01 - MO Center= -4.0D-10, -4.2D-17, 3.1D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.246042 1 P px 8 1.101090 1 P px - 5 -0.263738 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.929621D-01 - MO Center= 2.8D-10, -5.9D-17, -1.4D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.834766 1 P s 3 1.448238 1 P s - 14 -0.160682 1 P dxx 17 -0.160682 1 P dyy - 19 -0.160682 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.229793D-01 - MO Center= 1.5D-10, 5.5D-16, -1.0D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.000000 1 P dxx 17 -0.500013 1 P dyy - 19 -0.499987 1 P dzz - - Vector 15 Occ=0.000000D+00 E= 8.229793D-01 - MO Center= 1.1D-10, 1.7D-15, 2.1D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.674762 1 P dxz 15 0.441781 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 8.229793D-01 - MO Center= 1.1D-10, -5.5D-15, 2.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.674762 1 P dxy 16 -0.441781 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 8.229793D-01 - MO Center= 8.3D-20, -5.4D-16, -3.0D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.698533 1 P dyz 17 -0.169549 1 P dyy - 19 0.169548 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 8.229793D-01 - MO Center= 2.1D-19, 4.1D-15, 1.6D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.849259 1 P dyy 19 -0.849274 1 P dzz - 18 0.339097 1 P dyz - - Vector 19 Occ=0.000000D+00 E= 3.577506D+00 - MO Center= 1.8D-13, 9.9D-18, -1.4D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.906056 1 P s 14 2.588185 1 P dxx - 17 2.588185 1 P dyy 19 2.588185 1 P dzz - 2 0.626256 1 P s 1 0.202255 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.995751D+01 - MO Center= -7.8D-15, -3.7D-18, 1.6D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996980 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.540621D+00 - MO Center= -5.5D-12, 9.7D-17, -6.6D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.051255 1 P s 1 0.300751 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.419817D+00 - MO Center= -6.7D-14, 7.4D-16, 1.2D-15, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.873346 1 P pz 6 0.482615 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.419817D+00 - MO Center= -6.7D-14, 2.7D-15, -1.5D-15, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.873345 1 P py 7 -0.482615 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.419817D+00 - MO Center= 4.7D-12, -3.4D-15, 2.6D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.997822 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.083411D-01 - MO Center= 5.4D-10, 1.1D-16, 6.0D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.586626 1 P s 4 -0.475123 1 P s - 2 0.346104 1 P s - - Vector 7 Occ=0.000000D+00 E= 9.763581D-03 - MO Center= -4.2D-12, 5.9D-18, 3.2D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.619348 1 P pz 10 -0.506206 1 P pz - 7 0.200491 1 P pz - - Vector 8 Occ=0.000000D+00 E= 9.763581D-03 - MO Center= -4.2D-12, -3.2D-16, -3.3D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.619348 1 P py 9 -0.506206 1 P py - 6 0.200491 1 P py - - Vector 9 Occ=0.000000D+00 E= 9.763581D-03 - MO Center= -6.9D-10, 2.4D-16, -1.2D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.622609 1 P px 8 -0.508871 1 P px - 5 0.201546 1 P px - - Vector 10 Occ=0.000000D+00 E= 4.186152D-01 - MO Center= -1.4D-11, 3.2D-17, 7.9D-16, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.254882 1 P pz 13 1.130369 1 P pz - 7 -0.321121 1 P pz - - Vector 11 Occ=0.000000D+00 E= 4.186152D-01 - MO Center= -1.4D-11, 7.2D-16, 8.4D-17, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.254882 1 P py 12 1.130369 1 P py - 6 -0.321121 1 P py - - Vector 12 Occ=0.000000D+00 E= 4.186152D-01 - MO Center= -1.1D-10, 1.1D-16, 2.3D-16, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.255977 1 P px 11 1.131355 1 P px - 5 -0.321401 1 P px - - Vector 13 Occ=0.000000D+00 E= 4.439336D-01 - MO Center= 2.3D-10, -5.1D-16, -9.6D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.830918 1 P s 3 1.427579 1 P s - 14 -0.171977 1 P dxx 17 -0.171977 1 P dyy - 19 -0.171977 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 9.462142D-01 - MO Center= 9.7D-22, 2.1D-16, 1.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.730822 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 9.462142D-01 - MO Center= 1.6D-20, -2.3D-16, -3.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.865423 1 P dyy 19 -0.865399 1 P dzz - - Vector 16 Occ=0.000000D+00 E= 9.462142D-01 - MO Center= 1.8D-11, 2.0D-16, 7.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.649600 1 P dxz 15 0.528034 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 9.462142D-01 - MO Center= 1.8D-11, 5.7D-16, -3.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.649600 1 P dxy 16 -0.528034 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 9.462142D-01 - MO Center= 2.4D-11, -7.0D-16, -3.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.000000 1 P dxx 17 -0.499979 1 P dyy - 19 -0.500021 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.607917D+00 - MO Center= 3.8D-12, -5.3D-18, -8.0D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.909041 1 P s 14 2.587647 1 P dxx - 17 2.587647 1 P dyy 19 2.587647 1 P dzz - 2 0.625544 1 P s 1 0.202326 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 9 7 8 10 - overlap 1.000 1.000 1.000 0.826 0.826 1.000 0.972 0.843 0.843 0.969 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 18 16 17 14 15 19 - overlap 0.969 0.972 1.000 1.000 0.999 0.999 0.987 0.987 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7501 (Exact = 3.7500) - - - Task times cpu: 2.4s wall: 2.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 SOGGA11 Correlation (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 104.4 - Time prior to 1st pass: 104.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -342.0781089996 -3.42D+02 1.90D-02 4.42D-02 104.8 - 3.97D-03 1.08D-02 - d= 0,ls=0.0,diis 2 -342.1025793946 -2.45D-02 3.95D-03 1.67D-03 105.2 - 3.45D-03 1.23D-03 - d= 0,ls=0.0,diis 3 -342.1039023028 -1.32D-03 1.40D-03 9.60D-05 105.6 - 1.51D-03 1.25D-04 - d= 0,ls=0.0,diis 4 -342.1040808136 -1.79D-04 3.13D-04 3.26D-06 105.9 - 4.60D-04 7.60D-06 - d= 0,ls=0.0,diis 5 -342.1040891491 -8.34D-06 1.84D-05 3.09D-08 106.3 - 1.29D-05 1.01D-08 - d= 0,ls=0.0,diis 6 -342.1040891661 -1.71D-08 1.99D-06 3.28D-10 106.7 - 1.13D-07 4.99D-12 - - - Total DFT energy = -342.104089166146 - One electron energy = -471.805582812144 - Coulomb energy = 153.781711558514 - Exchange-Corr. energy = -24.080217912516 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999991012 - - Total iterative time = 2.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-8.016839D+01 - MO Center= 3.9D-18, -1.7D-18, 3.4D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997216 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.591134D+00 - MO Center= -3.1D-17, -7.5D-17, 4.4D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.053828 1 P s 1 0.301134 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.468579D+00 - MO Center= 7.9D-18, -1.2D-17, 3.0D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.732080 1 P px 6 0.510234 1 P py - 7 0.449438 1 P pz - - Vector 4 Occ=1.000000D+00 E=-5.468579D+00 - MO Center= 5.6D-17, 2.7D-17, -7.4D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.781857 1 P pz 5 -0.598418 1 P px - 6 0.169911 1 P py - - Vector 5 Occ=1.000000D+00 E=-5.468579D+00 - MO Center= -1.4D-17, 4.1D-17, -1.7D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.842061 1 P py 7 -0.430093 1 P pz - 5 -0.322844 1 P px - - Vector 6 Occ=1.000000D+00 E=-8.655861D-01 - MO Center= -9.3D-17, 2.3D-16, -5.7D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.538688 1 P s 4 -0.451980 1 P s - 2 0.339993 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.163646D-01 - MO Center= -1.5D-17, 9.9D-17, -1.0D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.795544 1 P pz 13 -0.319836 1 P pz - 7 -0.269593 1 P pz - - Vector 8 Occ=1.000000D+00 E=-4.163646D-01 - MO Center= 8.9D-17, 7.3D-17, -1.1D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.797987 1 P px 11 -0.320818 1 P px - 5 -0.270421 1 P px - - Vector 9 Occ=1.000000D+00 E=-4.163646D-01 - MO Center= -4.6D-17, -1.2D-16, -1.2D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.792836 1 P py 12 -0.318747 1 P py - 6 -0.268676 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.457583D-01 - MO Center= -3.3D-17, -8.1D-16, -6.8D-18, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.243412 1 P py 9 1.084980 1 P py - 6 -0.257570 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.457583D-01 - MO Center= -1.6D-16, -9.4D-18, 2.6D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.222127 1 P pz 10 1.066406 1 P pz - 7 -0.253161 1 P pz 11 -0.243821 1 P px - 8 -0.212754 1 P px - - Vector 12 Occ=0.000000D+00 E= 3.457583D-01 - MO Center= 2.0D-16, -4.2D-17, 4.2D-17, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.222021 1 P px 8 1.066314 1 P px - 5 -0.253139 1 P px 13 0.250663 1 P pz - 10 0.218724 1 P pz - - Vector 13 Occ=0.000000D+00 E= 4.150419D-01 - MO Center= -1.9D-16, 8.7D-16, -4.4D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.836820 1 P s 3 1.458553 1 P s - 14 -0.154878 1 P dxx 17 -0.154878 1 P dyy - 19 -0.154878 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.193981D-01 - MO Center= 2.4D-16, 2.0D-16, -5.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.493040 1 P dxz 18 0.846313 1 P dyz - 15 0.215319 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 8.193981D-01 - MO Center= -5.5D-17, -7.4D-17, 9.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.500957 1 P dyz 16 -0.805925 1 P dxz - 15 -0.300686 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 8.193981D-01 - MO Center= 9.0D-17, 2.7D-16, -4.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.691318 1 P dxy 16 -0.330110 1 P dxz - 18 0.159412 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 8.193981D-01 - MO Center= -2.6D-17, 4.1D-17, -9.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.941737 1 P dyy 19 -0.756684 1 P dzz - 14 -0.185053 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 8.193981D-01 - MO Center= 2.1D-16, 1.6D-17, 3.7D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.981118 1 P dxx 19 -0.652092 1 P dzz - 17 -0.329026 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.566552D+00 - MO Center= -2.2D-17, -7.9D-18, 1.3D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.905560 1 P s 14 2.588180 1 P dxx - 17 2.588180 1 P dyy 19 2.588180 1 P dzz - 2 0.624703 1 P s 1 0.201184 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-8.014639D+01 - MO Center= 5.0D-19, -2.7D-18, -4.7D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997296 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.569047D+00 - MO Center= 1.6D-17, -4.6D-17, 3.9D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.053984 1 P s 1 0.300958 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.428516D+00 - MO Center= -4.7D-17, 8.2D-18, -2.1D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.933754 1 P px 6 -0.348160 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.428516D+00 - MO Center= 4.1D-17, 2.4D-17, -4.8D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.771202 1 P pz 6 -0.575498 1 P py - 5 -0.266739 1 P px - - Vector 5 Occ=1.000000D+00 E=-5.428516D+00 - MO Center= 1.4D-17, 6.5D-17, -1.3D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.738029 1 P py 7 0.631157 1 P pz - 5 0.232495 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.131314D-01 - MO Center= -4.7D-17, -2.1D-17, 5.8D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.539809 1 P s 4 -0.493930 1 P s - 2 0.340037 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.067270D-02 - MO Center= 6.3D-18, 2.7D-17, 4.0D-17, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.648579 1 P py 9 -0.414082 1 P py - 13 -0.184875 1 P pz 6 0.172425 1 P py - - Vector 8 Occ=0.000000D+00 E=-1.067270D-02 - MO Center= -4.2D-17, -8.6D-17, -9.7D-17, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.657872 1 P pz 10 -0.420015 1 P pz - 12 0.190830 1 P py 7 0.174896 1 P pz - - Vector 9 Occ=0.000000D+00 E=-1.067270D-02 - MO Center= -4.7D-17, -9.8D-17, -1.3D-17, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.674181 1 P px 8 -0.430427 1 P px - 5 0.179231 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.843518D-01 - MO Center= -2.0D-16, -6.7D-16, 7.6D-17, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.265711 1 P py 12 1.080152 1 P py - 6 -0.326228 1 P py 8 0.162622 1 P px - - Vector 11 Occ=0.000000D+00 E= 3.843518D-01 - MO Center= 1.2D-16, -5.2D-17, 4.6D-16, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.273609 1 P pz 13 1.086892 1 P pz - 7 -0.328264 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.843518D-01 - MO Center= -1.1D-15, 8.0D-17, -2.7D-17, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.268620 1 P px 11 1.082635 1 P px - 5 -0.326978 1 P px 9 -0.171133 1 P py - - Vector 13 Occ=0.000000D+00 E= 4.330249D-01 - MO Center= 9.0D-16, 5.0D-16, -6.1D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.825924 1 P s 3 1.424504 1 P s - 14 -0.176061 1 P dxx 17 -0.176061 1 P dyy - 19 -0.176061 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 9.407070D-01 - MO Center= 1.4D-17, 3.8D-18, -1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.707733 1 P dxz 18 0.288715 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 9.407070D-01 - MO Center= 4.2D-16, 5.9D-17, 1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.628973 1 P dxy 18 0.580482 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 9.407070D-01 - MO Center= -9.0D-17, 4.6D-16, 5.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.604973 1 P dyz 15 -0.587529 1 P dxy - 16 -0.275401 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 9.407070D-01 - MO Center= -4.4D-17, 5.7D-17, -1.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.973468 1 P dyy 14 -0.682543 1 P dxx - 19 -0.290925 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 9.407070D-01 - MO Center= -3.3D-16, 3.8D-17, 1.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.956437 1 P dzz 14 -0.730425 1 P dxx - 17 -0.226012 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.591738D+00 - MO Center= 2.6D-18, 2.4D-18, 1.8D-19, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.913865 1 P s 14 2.587151 1 P dxx - 17 2.587151 1 P dyy 19 2.587151 1 P dzz - 2 0.624227 1 P s 1 0.201557 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 4 6 8 9 7 10 - overlap 1.000 1.000 0.832 0.666 0.732 1.000 0.940 0.911 0.904 0.952 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 14 16 15 17 18 19 - overlap 0.919 0.918 1.000 0.931 0.935 0.958 0.843 0.844 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7506 (Exact = 3.7500) - - - Task times cpu: 2.4s wall: 2.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X Correlation (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 106.8 - Time prior to 1st pass: 106.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.9291040549 -3.42D+02 1.71D-02 3.96D-02 107.2 - 3.48D-03 1.18D-02 - d= 0,ls=0.0,diis 2 -341.9499319072 -2.08D-02 4.05D-03 1.55D-03 107.6 - 2.99D-03 9.81D-04 - d= 0,ls=0.0,diis 3 -341.9513611965 -1.43D-03 1.56D-03 1.07D-04 108.0 - 1.68D-03 1.37D-04 - d= 0,ls=0.0,diis 4 -341.9515574966 -1.96D-04 2.34D-04 2.09D-06 108.3 - 4.01D-04 6.20D-06 - d= 0,ls=0.0,diis 5 -341.9515636149 -6.12D-06 2.54D-05 5.08D-08 108.7 - 1.56D-05 7.64D-09 - d= 0,ls=0.0,diis 6 -341.9515636436 -2.87D-08 1.48D-06 1.64D-10 109.1 - 1.36D-07 5.26D-11 - - - Total DFT energy = -341.951563643587 - One electron energy = -471.669128724377 - Coulomb energy = 153.632892114727 - Exchange-Corr. energy = -23.915327033937 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990554 - - Total iterative time = 2.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-8.014151D+01 - MO Center= -1.2D-18, 4.7D-18, 4.2D-20, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997300 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.590368D+00 - MO Center= -5.8D-17, 5.7D-17, -1.1D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.053793 1 P s 1 0.300956 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.453203D+00 - MO Center= 6.2D-17, -5.0D-17, 2.9D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.850318 1 P py 5 -0.455403 1 P px - 7 -0.259319 1 P pz - - Vector 4 Occ=1.000000D+00 E=-5.453203D+00 - MO Center= -3.8D-17, 5.9D-18, 2.8D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.913660 1 P pz 5 -0.398293 1 P px - - Vector 5 Occ=1.000000D+00 E=-5.453203D+00 - MO Center= 7.3D-17, -4.4D-17, -3.6D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.794764 1 P px 6 0.519972 1 P py - 7 0.309286 1 P pz - - Vector 6 Occ=1.000000D+00 E=-8.616356D-01 - MO Center= -2.4D-16, 3.4D-17, 1.7D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.535727 1 P s 4 -0.460480 1 P s - 2 0.340086 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.145973D-01 - MO Center= 1.9D-16, 2.0D-16, -6.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.705403 1 P py 8 0.364233 1 P px - 12 -0.293217 1 P py 6 -0.240218 1 P py - 11 -0.151402 1 P px - - Vector 8 Occ=1.000000D+00 E=-4.145973D-01 - MO Center= -1.8D-16, 7.3D-17, -1.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.596416 1 P pz 8 0.491135 1 P px - 13 -0.247914 1 P pz 11 -0.204151 1 P px - 7 -0.203104 1 P pz 9 -0.195201 1 P py - 5 -0.167251 1 P px - - Vector 9 Occ=1.000000D+00 E=-4.145973D-01 - MO Center= -1.0D-16, 1.7D-16, 1.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 -0.523972 1 P pz 8 0.511028 1 P px - 9 -0.315170 1 P py 13 0.217801 1 P pz - 11 -0.212421 1 P px 7 0.178434 1 P pz - 5 -0.174026 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.544607D-01 - MO Center= 5.7D-16, 1.3D-17, -1.3D-17, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.242893 1 P px 8 1.091484 1 P px - 5 -0.260141 1 P px - - Vector 11 Occ=0.000000D+00 E= 3.544607D-01 - MO Center= -1.5D-16, -1.2D-16, 1.0D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.226957 1 P pz 10 1.077490 1 P pz - 7 -0.256806 1 P pz 12 -0.208984 1 P py - 9 -0.183526 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.544607D-01 - MO Center= 2.5D-17, -1.7D-15, -2.6D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.227883 1 P py 9 1.078303 1 P py - 6 -0.256999 1 P py 13 0.214160 1 P pz - 10 0.188071 1 P pz - - Vector 13 Occ=0.000000D+00 E= 4.066914D-01 - MO Center= -7.5D-16, 2.0D-15, -8.1D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.834662 1 P s 3 1.416629 1 P s - 14 -0.174532 1 P dxx 17 -0.174532 1 P dyy - 19 -0.174532 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.233229D-01 - MO Center= 1.4D-16, 2.8D-16, -1.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.478982 1 P dxy 18 -0.634566 1 P dyz - 16 -0.626474 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 8.233229D-01 - MO Center= -2.5D-17, -7.2D-17, -7.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.604817 1 P dyz 15 0.633387 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 8.233229D-01 - MO Center= 3.8D-16, 4.1D-17, 8.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.561804 1 P dxz 15 0.610975 1 P dxy - 14 0.236682 1 P dxx 19 -0.161511 1 P dzz - - Vector 17 Occ=0.000000D+00 E= 8.233229D-01 - MO Center= -4.0D-18, 2.9D-17, -1.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.991533 1 P dyy 19 -0.568243 1 P dzz - 14 -0.423290 1 P dxx 15 0.167029 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 8.233229D-01 - MO Center= -7.0D-17, -1.1D-18, 4.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.873697 1 P dxx 19 -0.803193 1 P dzz - 16 -0.391159 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.601203D+00 - MO Center= 8.2D-18, 1.1D-18, 1.8D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.916036 1 P s 14 2.586978 1 P dxx - 17 2.586978 1 P dyy 19 2.586978 1 P dzz - 2 0.624926 1 P s 1 0.201628 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-8.011921D+01 - MO Center= 4.2D-18, 2.4D-18, 1.9D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997380 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.568076D+00 - MO Center= 1.4D-17, -8.3D-17, 1.6D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.053975 1 P s 1 0.300790 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.412937D+00 - MO Center= -1.9D-17, -3.4D-17, -1.7D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.687021 1 P pz 5 0.644904 1 P px - 6 -0.329646 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.412937D+00 - MO Center= 1.4D-17, 5.4D-17, -6.8D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.733751 1 P px 6 0.511485 1 P py - 7 0.443348 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.412937D+00 - MO Center= 1.0D-19, 4.9D-18, -4.0D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.791380 1 P py 7 -0.572721 1 P pz - 5 -0.205606 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.084930D-01 - MO Center= -3.4D-17, 1.4D-16, -1.4D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.536252 1 P s 4 -0.501040 1 P s - 2 0.339954 1 P s - - Vector 7 Occ=0.000000D+00 E=-6.376957D-03 - MO Center= 5.9D-17, 1.2D-16, 1.0D-16, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.654558 1 P px 8 -0.432209 1 P px - 5 0.178874 1 P px 12 0.172939 1 P py - - Vector 8 Occ=0.000000D+00 E=-6.376957D-03 - MO Center= -1.8D-17, 1.2D-17, 1.4D-16, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.673567 1 P pz 10 -0.444761 1 P pz - 7 0.184069 1 P pz - - Vector 9 Occ=0.000000D+00 E=-6.376957D-03 - MO Center= 2.3D-17, -1.2D-16, 4.4D-18, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.651273 1 P py 9 -0.430040 1 P py - 6 0.177977 1 P py 11 -0.171868 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.968417D-01 - MO Center= 1.6D-16, -6.0D-17, 5.8D-17, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.278006 1 P px 11 1.098548 1 P px - 5 -0.329475 1 P px - - Vector 11 Occ=0.000000D+00 E= 3.968417D-01 - MO Center= 2.9D-16, 4.2D-16, 2.9D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.277439 1 P pz 13 1.098060 1 P pz - 7 -0.329328 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.968417D-01 - MO Center= -8.8D-17, -4.6D-17, 2.6D-17, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.276378 1 P py 12 1.097149 1 P py - 6 -0.329055 1 P py - - Vector 13 Occ=0.000000D+00 E= 4.364009D-01 - MO Center= -4.3D-16, 2.5D-16, -4.2D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.823879 1 P s 3 1.396708 1 P s - 14 -0.189235 1 P dxx 17 -0.189235 1 P dyy - 19 -0.189235 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 9.464276D-01 - MO Center= -2.9D-16, -4.0D-16, -2.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.481561 1 P dyz 16 0.865204 1 P dxz - 15 0.185748 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 9.464276D-01 - MO Center= -3.0D-16, 1.3D-16, -3.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.486974 1 P dxz 18 -0.822665 1 P dyz - 15 -0.291230 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 9.464276D-01 - MO Center= -1.7D-16, 1.7D-16, 4.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.686208 1 P dxy 18 -0.319614 1 P dyz - 16 0.171083 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 9.464276D-01 - MO Center= 2.0D-17, -1.6D-17, 3.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.879734 1 P dzz 14 0.835345 1 P dxx - 15 0.160171 1 P dxy 18 0.160718 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 9.464276D-01 - MO Center= 6.9D-17, -1.0D-16, -1.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.995601 1 P dyy 14 -0.531113 1 P dxx - 19 -0.464488 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.631127D+00 - MO Center= 4.6D-18, -7.4D-18, -2.0D-18, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.920820 1 P s 14 2.586242 1 P dxx - 17 2.586242 1 P dyy 19 2.586242 1 P dzz - 2 0.624433 1 P s 1 0.201828 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 9 8 8 10 - overlap 1.000 1.000 0.918 0.909 0.989 1.000 0.713 0.673 0.681 0.949 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 16 14 15 18 17 19 - overlap 0.931 0.929 1.000 0.860 0.803 0.767 0.979 0.960 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 2.4s wall: 2.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PKZB Correlation (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 109.2 - Time prior to 1st pass: 109.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1695101040 -3.41D+02 1.67D-02 2.65D-02 109.7 - 4.47D-03 2.08D-03 - d= 0,ls=0.0,diis 2 -341.1882888693 -1.88D-02 3.34D-03 1.10D-03 110.2 - 2.69D-03 8.45D-04 - d= 0,ls=0.0,diis 3 -341.1891796043 -8.91D-04 1.16D-03 6.46D-05 110.7 - 1.31D-03 8.58D-05 - d= 0,ls=0.0,diis 4 -341.1892975790 -1.18D-04 2.23D-04 1.68D-06 111.1 - 3.98D-04 5.83D-06 - d= 0,ls=0.0,diis 5 -341.1893033934 -5.81D-06 2.88D-05 5.74D-08 111.6 - 3.05D-05 2.91D-08 - d= 0,ls=0.0,diis 6 -341.1893034417 -4.83D-08 2.78D-06 5.69D-10 112.1 - 7.70D-07 4.74D-11 - - - Total DFT energy = -341.189303441720 - One electron energy = -471.616608117482 - Coulomb energy = 153.565266873905 - Exchange-Corr. energy = -23.137962198143 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990031 - - Total iterative time = 2.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.998298D+01 - MO Center= -1.0D-16, 4.3D-19, -1.6D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996903 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.563524D+00 - MO Center= -1.3D-13, -2.4D-17, -7.2D-17, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.051015 1 P s 1 0.300892 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.460203D+00 - MO Center= 1.2D-13, -2.7D-19, 2.2D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.998392 1 P px - - Vector 4 Occ=1.000000D+00 E=-5.460203D+00 - MO Center= -3.2D-15, -8.4D-18, 6.2D-18, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.881057 1 P pz 6 0.469602 1 P py - - Vector 5 Occ=1.000000D+00 E=-5.460203D+00 - MO Center= -3.2D-15, 9.9D-18, 1.3D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.881057 1 P py 7 -0.469602 1 P pz - - Vector 6 Occ=1.000000D+00 E=-8.599834D-01 - MO Center= -3.4D-12, 4.7D-16, 4.4D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.565585 1 P s 4 -0.459598 1 P s - 2 0.345607 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.143811D-01 - MO Center= 3.5D-12, 1.2D-16, 4.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.789406 1 P px 11 -0.339728 1 P px - 5 -0.270471 1 P px - - Vector 8 Occ=1.000000D+00 E=-4.143811D-01 - MO Center= -6.9D-13, -2.9D-17, -1.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.775877 1 P pz 13 -0.333906 1 P pz - 7 -0.265835 1 P pz - - Vector 9 Occ=1.000000D+00 E=-4.143811D-01 - MO Center= -6.9D-13, 3.2D-16, -6.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.775877 1 P py 12 -0.333906 1 P py - 6 -0.265835 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.389019D-01 - MO Center= -3.4D-13, -1.7D-16, 1.2D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.236812 1 P pz 10 1.093487 1 P pz - 7 -0.261952 1 P pz - - Vector 11 Occ=0.000000D+00 E= 3.389019D-01 - MO Center= -3.4D-13, -2.7D-15, -2.8D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.236812 1 P py 9 1.093487 1 P py - 6 -0.261952 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.389019D-01 - MO Center= 1.2D-11, -1.1D-16, -9.8D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.245869 1 P px 8 1.101494 1 P px - 5 -0.263871 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.933799D-01 - MO Center= -1.4D-11, 3.2D-15, -1.1D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.834931 1 P s 3 1.445948 1 P s - 14 -0.161584 1 P dxx 17 -0.161584 1 P dyy - 19 -0.161584 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.242774D-01 - MO Center= 1.4D-12, 4.7D-17, -1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.000000 1 P dxx 17 -0.499987 1 P dyy - 19 -0.500013 1 P dzz - - Vector 15 Occ=0.000000D+00 E= 8.242774D-01 - MO Center= 1.0D-12, 2.2D-17, 2.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.731320 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 8.242774D-01 - MO Center= 1.0D-12, 3.3D-16, -1.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.731320 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 8.242774D-01 - MO Center= -6.7D-21, 3.5D-16, -6.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.687592 1 P dyz 17 -0.194969 1 P dyy - 19 0.194946 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 8.242774D-01 - MO Center= 3.5D-20, -1.5D-16, 5.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.843801 1 P dyy 19 -0.843791 1 P dzz - 18 0.389916 1 P dyz - - Vector 19 Occ=0.000000D+00 E= 3.578067D+00 - MO Center= 6.4D-14, -7.9D-18, -6.3D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.906551 1 P s 14 2.588128 1 P dxx - 17 2.588128 1 P dyy 19 2.588128 1 P dzz - 2 0.626241 1 P s 1 0.202270 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.996105D+01 - MO Center= -8.8D-17, -1.5D-18, -3.7D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996984 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.542167D+00 - MO Center= -7.9D-14, -6.4D-18, 9.7D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.051175 1 P s 1 0.300716 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.420644D+00 - MO Center= -6.9D-16, 9.2D-17, -9.9D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.848875 1 P py 7 -0.524331 1 P pz - - Vector 4 Occ=1.000000D+00 E=-5.420644D+00 - MO Center= -7.4D-16, -4.3D-17, -3.6D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.848876 1 P pz 6 0.524331 1 P py - - Vector 5 Occ=1.000000D+00 E=-5.420644D+00 - MO Center= 7.1D-14, -7.0D-17, 2.7D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.997753 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.120862D-01 - MO Center= 4.6D-12, -9.9D-17, -1.2D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.590572 1 P s 4 -0.473230 1 P s - 2 0.346502 1 P s - - Vector 7 Occ=0.000000D+00 E= 7.313557D-03 - MO Center= -1.4D-13, -2.9D-17, -2.5D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.608532 1 P py 9 -0.504070 1 P py - 6 0.199202 1 P py - - Vector 8 Occ=0.000000D+00 E= 7.313557D-03 - MO Center= -1.4D-13, 1.4D-16, -5.9D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.608532 1 P pz 10 -0.504070 1 P pz - 7 0.199202 1 P pz - - Vector 9 Occ=0.000000D+00 E= 7.313557D-03 - MO Center= -6.2D-12, -6.7D-17, 5.1D-18, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.619067 1 P px 8 -0.512796 1 P px - 5 0.202651 1 P px - - Vector 10 Occ=0.000000D+00 E= 4.169603D-01 - MO Center= -2.1D-13, -3.8D-16, 4.3D-15, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.251101 1 P pz 13 1.130337 1 P pz - 7 -0.320078 1 P pz - - Vector 11 Occ=0.000000D+00 E= 4.169603D-01 - MO Center= -2.1D-13, -1.0D-15, -1.8D-18, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.251101 1 P py 12 1.130337 1 P py - 6 -0.320078 1 P py - - Vector 12 Occ=0.000000D+00 E= 4.169603D-01 - MO Center= -6.6D-12, -8.7D-17, -5.4D-16, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.254378 1 P px 11 1.133297 1 P px - 5 -0.320917 1 P px - - Vector 13 Occ=0.000000D+00 E= 4.421758D-01 - MO Center= 7.7D-12, 1.5D-15, -3.4D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.831427 1 P s 3 1.435106 1 P s - 14 -0.168399 1 P dxx 17 -0.168399 1 P dyy - 19 -0.168399 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 9.419549D-01 - MO Center= 4.4D-20, 4.1D-16, 3.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.732009 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 9.419549D-01 - MO Center= -4.0D-22, 3.0D-16, -5.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.866044 1 P dyy 19 -0.865965 1 P dzz - - Vector 16 Occ=0.000000D+00 E= 9.419549D-01 - MO Center= 3.5D-13, -2.1D-17, 3.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -1.262340 1 P dxz 15 1.185959 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 9.419549D-01 - MO Center= 3.5D-13, -8.9D-17, -1.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.262340 1 P dxy 16 1.185958 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 9.419549D-01 - MO Center= 4.6D-13, -2.7D-17, 1.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.000000 1 P dxx 17 -0.499932 1 P dyy - 19 -0.500068 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.609006D+00 - MO Center= 3.8D-14, 6.0D-18, 1.1D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.906834 1 P s 14 2.587890 1 P dxx - 17 2.587890 1 P dyy 19 2.587890 1 P dzz - 2 0.625418 1 P s 1 0.202203 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 9 8 7 10 - overlap 1.000 1.000 1.000 0.998 0.998 1.000 0.973 0.907 0.907 0.972 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 18 16 17 14 15 19 - overlap 0.972 0.973 1.000 1.000 0.748 0.748 0.976 0.976 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7501 (Exact = 3.7500) - - - Task times cpu: 2.9s wall: 3.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 TPSS Correlation (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 112.2 - Time prior to 1st pass: 112.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1620152172 -3.41D+02 1.73D-02 2.87D-02 112.7 - 3.92D-03 1.75D-03 - d= 0,ls=0.0,diis 2 -341.1821734019 -2.02D-02 3.55D-03 1.20D-03 113.2 - 3.20D-03 1.03D-03 - d= 0,ls=0.0,diis 3 -341.1832702556 -1.10D-03 1.23D-03 6.93D-05 113.7 - 1.42D-03 9.27D-05 - d= 0,ls=0.0,diis 4 -341.1833941793 -1.24D-04 1.72D-04 1.21D-06 114.2 - 3.02D-04 3.54D-06 - d= 0,ls=0.0,diis 5 -341.1833973247 -3.15D-06 2.06D-05 3.25D-08 114.7 - 1.87D-05 1.26D-08 - d= 0,ls=0.0,diis 6 -341.1833973466 -2.19D-08 2.24D-06 3.74D-10 115.2 - 5.69D-07 2.63D-11 - - - Total DFT energy = -341.183397346585 - One electron energy = -471.631826681523 - Coulomb energy = 153.582883717495 - Exchange-Corr. energy = -23.134454382556 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990369 - - Total iterative time = 3.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.997666D+01 - MO Center= -1.1D-15, -4.5D-18, -1.5D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996898 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.561100D+00 - MO Center= -1.4D-12, -6.1D-17, 4.8D-17, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050974 1 P s 1 0.300890 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.458954D+00 - MO Center= 1.3D-12, 1.6D-16, 1.4D-18, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.998383 1 P px - - Vector 4 Occ=1.000000D+00 E=-5.458954D+00 - MO Center= -4.9D-14, -6.1D-17, 3.7D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.708260 1 P py 7 -0.703660 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.458954D+00 - MO Center= -4.9D-14, -5.8D-17, -3.0D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.708260 1 P pz 6 0.703660 1 P py - - Vector 6 Occ=1.000000D+00 E=-8.640295D-01 - MO Center= -6.4D-11, 2.3D-16, -6.8D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.563931 1 P s 4 -0.456892 1 P s - 2 0.345324 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.172574D-01 - MO Center= 6.4D-11, 1.9D-16, 1.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.794207 1 P px 11 -0.334286 1 P px - 5 -0.271644 1 P px - - Vector 8 Occ=1.000000D+00 E=-4.172574D-01 - MO Center= -1.3D-11, -2.1D-17, -1.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.572305 1 P py 10 0.550665 1 P pz - 12 -0.240886 1 P py 13 -0.231778 1 P pz - 6 -0.195746 1 P py 7 -0.188345 1 P pz - - Vector 9 Occ=1.000000D+00 E=-4.172574D-01 - MO Center= -1.3D-11, -1.4D-16, -2.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 -0.572305 1 P pz 9 0.550665 1 P py - 13 0.240886 1 P pz 12 -0.231778 1 P py - 7 0.195746 1 P pz 6 -0.188345 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.397419D-01 - MO Center= -5.4D-12, -2.3D-15, 1.2D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.244995 1 P py 9 1.095974 1 P py - 6 -0.262202 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.397419D-01 - MO Center= -5.4D-12, -6.2D-18, 8.4D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.244995 1 P pz 10 1.095974 1 P pz - 7 -0.262202 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.397419D-01 - MO Center= -2.1D-10, 2.5D-15, -5.4D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.247340 1 P px 8 1.098038 1 P px - 5 -0.262695 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.962427D-01 - MO Center= 1.9D-10, -2.4D-16, -4.2D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.835611 1 P s 3 1.449074 1 P s - 14 -0.159800 1 P dxx 17 -0.159800 1 P dyy - 19 -0.159800 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.212979D-01 - MO Center= 2.5D-11, 2.3D-17, -4.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.000000 1 P dxx 17 -0.500017 1 P dyy - 19 -0.499983 1 P dzz - - Vector 15 Occ=0.000000D+00 E= 8.212979D-01 - MO Center= 1.9D-11, 8.4D-16, -4.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.701601 1 P dxy 16 0.323348 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 8.212979D-01 - MO Center= 1.9D-11, -1.7D-16, 1.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.701601 1 P dxz 15 -0.323348 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 8.212979D-01 - MO Center= 1.6D-20, 4.1D-16, 4.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.730754 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 8.212979D-01 - MO Center= 2.5D-20, -3.7D-16, 4.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.865367 1 P dyy 19 -0.865387 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.579502D+00 - MO Center= -3.3D-14, 3.8D-18, -3.9D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.905948 1 P s 14 2.588216 1 P dxx - 17 2.588216 1 P dyy 19 2.588216 1 P dzz - 2 0.626471 1 P s 1 0.202288 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.995426D+01 - MO Center= -8.5D-16, -3.0D-18, -5.6D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996979 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.538353D+00 - MO Center= -2.7D-13, -1.0D-16, 7.2D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.051196 1 P s 1 0.300735 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.418126D+00 - MO Center= 1.5D-15, -1.3D-17, -6.1D-18, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.947744 1 P pz 6 0.312180 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.418126D+00 - MO Center= 1.5D-15, 1.2D-16, -4.7D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.947744 1 P py 7 -0.312180 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.418126D+00 - MO Center= 1.7D-13, -1.0D-16, -2.9D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.997835 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.043239D-01 - MO Center= 9.6D-11, 2.6D-17, 1.0D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.579064 1 P s 4 -0.495692 1 P s - 2 0.346529 1 P s - - Vector 7 Occ=0.000000D+00 E= 4.874750D-03 - MO Center= 1.1D-12, 5.4D-17, -1.3D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.482189 1 P py 13 -0.430209 1 P pz - 9 -0.359963 1 P py 10 0.321159 1 P pz - - Vector 8 Occ=0.000000D+00 E= 4.874750D-03 - MO Center= 1.1D-12, -2.9D-16, -2.9D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.482189 1 P pz 12 0.430209 1 P py - 10 -0.359963 1 P pz 9 -0.321159 1 P py - - Vector 9 Occ=0.000000D+00 E= 4.874750D-03 - MO Center= -1.3D-10, 1.7D-16, 2.6D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.646209 1 P px 8 -0.482407 1 P px - 5 0.194741 1 P px - - Vector 10 Occ=0.000000D+00 E= 4.174752D-01 - MO Center= 6.2D-13, 1.3D-15, 6.4D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.241149 1 P pz 13 1.095770 1 P pz - 7 -0.319044 1 P pz 9 0.251517 1 P py - 12 0.222056 1 P py - - Vector 11 Occ=0.000000D+00 E= 4.174752D-01 - MO Center= 6.2D-13, 2.6D-15, -7.4D-16, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.241149 1 P py 12 1.095770 1 P py - 6 -0.319044 1 P py 10 -0.251517 1 P pz - 13 -0.222056 1 P pz - - Vector 12 Occ=0.000000D+00 E= 4.174752D-01 - MO Center= 2.1D-10, -5.7D-15, -1.0D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.266377 1 P px 11 1.118043 1 P px - 5 -0.325529 1 P px - - Vector 13 Occ=0.000000D+00 E= 4.350587D-01 - MO Center= -1.8D-10, 2.0D-15, -5.1D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.825443 1 P s 3 1.431379 1 P s - 14 -0.173337 1 P dxx 17 -0.173337 1 P dyy - 19 -0.173337 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 9.536241D-01 - MO Center= -1.0D-20, 9.9D-17, 3.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.732046 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 9.536241D-01 - MO Center= -2.0D-21, 2.7D-16, 1.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.866011 1 P dyy 19 -0.866035 1 P dzz - - Vector 16 Occ=0.000000D+00 E= 9.536241D-01 - MO Center= -1.7D-12, -7.7D-16, -3.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.594032 1 P dxy 16 0.677540 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 9.536241D-01 - MO Center= -1.7D-12, -5.1D-17, 2.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.594032 1 P dxz 15 -0.677540 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 9.536241D-01 - MO Center= -2.2D-12, 7.4D-16, 3.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.000000 1 P dxx 17 -0.500020 1 P dyy - 19 -0.499979 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.613506D+00 - MO Center= 6.5D-13, 1.5D-18, 6.6D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.908875 1 P s 14 2.587588 1 P dxx - 17 2.587588 1 P dyy 19 2.587588 1 P dzz - 2 0.625142 1 P s 1 0.202270 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 9 8 7 11 - overlap 1.000 1.000 1.000 0.894 0.894 1.000 0.966 0.963 0.963 0.957 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 12 13 18 16 17 14 15 19 - overlap 0.957 0.966 1.000 1.000 0.977 0.977 0.999 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 3.1s wall: 3.1s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M05 Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 115.3 - Time prior to 1st pass: 115.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1986383794 -3.41D+02 1.93D-02 4.01D-02 115.7 - 1.05D-02 1.09D-02 - d= 0,ls=0.0,diis 2 -341.2250181654 -2.64D-02 3.88D-03 1.44D-03 116.2 - 4.23D-03 1.68D-03 - d= 0,ls=0.0,diis 3 -341.2267349143 -1.72D-03 1.52D-03 1.02D-04 116.6 - 2.12D-03 1.99D-04 - d= 0,ls=0.0,diis 4 -341.2269862302 -2.51D-04 3.07D-04 3.97D-06 117.0 - 4.63D-04 6.59D-06 - d= 0,ls=0.0,diis 5 -341.2269941180 -7.89D-06 2.90D-05 7.28D-08 117.4 - 2.26D-05 2.39D-08 - d= 0,ls=0.0,diis 6 -341.2269941598 -4.18D-08 2.44D-06 4.93D-10 117.9 - 1.09D-07 1.86D-11 - - - Total DFT energy = -341.226994159763 - One electron energy = -471.756770661216 - Coulomb energy = 153.721342417734 - Exchange-Corr. energy = -23.191565916281 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999991307 - - Total iterative time = 2.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.998644D+01 - MO Center= 3.1D-18, 2.7D-18, 1.4D-20, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996943 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.564024D+00 - MO Center= -2.0D-17, -4.2D-17, 6.3D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.052243 1 P s 1 0.301220 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.452498D+00 - MO Center= 1.6D-17, -2.9D-17, -6.8D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.953000 1 P pz 6 0.296011 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.452498D+00 - MO Center= 5.2D-17, -2.6D-17, -2.5D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.980885 1 P px 6 0.187524 1 P py - - Vector 5 Occ=1.000000D+00 E=-5.452498D+00 - MO Center= -5.3D-18, 2.3D-17, -1.1D-18, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.935285 1 P py 7 -0.298482 1 P pz - 5 -0.183565 1 P px - - Vector 6 Occ=1.000000D+00 E=-8.605153D-01 - MO Center= -2.0D-16, -8.2D-17, -1.2D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.543331 1 P s 4 -0.447669 1 P s - 2 0.341513 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.102196D-01 - MO Center= -4.5D-17, -1.4D-17, 2.1D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.625170 1 P pz 8 0.456825 1 P px - 13 -0.246357 1 P pz 9 -0.231220 1 P py - 7 -0.212115 1 P pz 11 -0.180019 1 P px - 5 -0.154997 1 P px - - Vector 8 Occ=1.000000D+00 E=-4.102196D-01 - MO Center= -6.9D-18, -1.8D-16, -1.4D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.635526 1 P px 10 -0.493046 1 P pz - 11 -0.250438 1 P px 5 -0.215629 1 P px - 13 0.194292 1 P pz 7 0.167286 1 P pz - - Vector 9 Occ=1.000000D+00 E=-4.102196D-01 - MO Center= 1.4D-16, 1.4D-16, -2.3D-18, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.770406 1 P py 12 -0.303589 1 P py - 6 -0.261392 1 P py 8 0.201017 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.540367D-01 - MO Center= -7.5D-17, 2.9D-17, -5.9D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.250372 1 P pz 10 1.086913 1 P pz - 7 -0.258329 1 P pz - - Vector 11 Occ=0.000000D+00 E= 3.540367D-01 - MO Center= -1.9D-17, 8.8D-17, -1.3D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.247910 1 P py 9 1.084773 1 P py - 6 -0.257820 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.540367D-01 - MO Center= -5.6D-16, 1.5D-16, -5.0D-17, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.248121 1 P px 8 1.084956 1 P px - 5 -0.257864 1 P px - - Vector 13 Occ=0.000000D+00 E= 4.241330D-01 - MO Center= 5.0D-16, -1.3D-16, 4.0D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.837882 1 P s 3 1.448972 1 P s - 14 -0.158417 1 P dxx 17 -0.158417 1 P dyy - 19 -0.158417 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.247440D-01 - MO Center= -6.6D-17, 1.4D-17, 3.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.974304 1 P dxx 19 -0.623607 1 P dzz - 17 -0.350698 1 P dyy 18 0.244605 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 8.247440D-01 - MO Center= 6.2D-17, -1.1D-16, 3.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.565639 1 P dyz 16 -0.684564 1 P dxz - 14 -0.162372 1 P dxx - - Vector 16 Occ=0.000000D+00 E= 8.247440D-01 - MO Center= 3.7D-16, 8.5D-17, 1.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.442144 1 P dxy 16 0.866441 1 P dxz - 18 0.358359 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 8.247440D-01 - MO Center= 1.5D-16, -1.3D-16, 8.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.321306 1 P dxz 15 -0.944498 1 P dxy - 18 0.600323 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 8.247440D-01 - MO Center= -2.9D-17, -7.2D-17, 2.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.926305 1 P dyy 19 -0.771909 1 P dzz - 15 0.158048 1 P dxy 14 -0.154396 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.595648D+00 - MO Center= -5.9D-18, 1.7D-18, -1.1D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.907730 1 P s 14 2.588044 1 P dxx - 17 2.588044 1 P dyy 19 2.588044 1 P dzz - 2 0.626580 1 P s 1 0.202147 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.996511D+01 - MO Center= -5.3D-18, -8.2D-18, -7.0D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997032 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.547663D+00 - MO Center= 8.1D-17, 4.2D-17, 9.0D-17, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050402 1 P s 1 0.300347 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.417610D+00 - MO Center= -1.5D-16, -2.2D-17, 7.3D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.941907 1 P px 6 0.325684 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.417610D+00 - MO Center= 2.0D-17, 1.3D-17, -4.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.943921 1 P pz 6 0.292601 1 P py - - Vector 5 Occ=1.000000D+00 E=-5.417610D+00 - MO Center= 1.3D-17, -7.8D-18, 5.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.895866 1 P py 7 -0.319800 1 P pz - 5 -0.299021 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.085776D-01 - MO Center= 1.5D-16, 3.2D-16, 8.3D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.636400 1 P s 4 -0.531956 1 P s - 2 0.355616 1 P s - - Vector 7 Occ=0.000000D+00 E= 3.715739D-03 - MO Center= -3.3D-16, 3.9D-17, -6.2D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.616252 1 P px 8 -0.506647 1 P px - 5 0.201569 1 P px - - Vector 8 Occ=0.000000D+00 E= 3.715739D-03 - MO Center= -1.0D-16, 1.1D-16, -4.0D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.617403 1 P pz 10 -0.507593 1 P pz - 7 0.201946 1 P pz - - Vector 9 Occ=0.000000D+00 E= 3.715739D-03 - MO Center= 3.0D-17, -3.0D-16, 4.3D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.619893 1 P py 9 -0.509641 1 P py - 6 0.202760 1 P py - - Vector 10 Occ=0.000000D+00 E= 4.231640D-01 - MO Center= 1.7D-15, 5.1D-15, 2.1D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.815219 1 P s 3 1.470826 1 P s - 14 -0.161182 1 P dxx 17 -0.161182 1 P dyy - 19 -0.161182 1 P dzz - - Vector 11 Occ=0.000000D+00 E= 4.592930D-01 - MO Center= 3.2D-16, -2.0D-16, -1.5D-15, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.237231 1 P pz 13 1.115948 1 P pz - 7 -0.317923 1 P pz 8 -0.190917 1 P px - 11 -0.172202 1 P px - - Vector 12 Occ=0.000000D+00 E= 4.592930D-01 - MO Center= 1.3D-15, -3.5D-15, 7.6D-17, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.158543 1 P py 12 1.044973 1 P py - 8 -0.483038 1 P px 11 -0.435686 1 P px - 6 -0.297703 1 P py - - Vector 13 Occ=0.000000D+00 E= 4.592930D-01 - MO Center= -3.5D-15, -1.7D-15, -7.3D-16, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.142765 1 P px 11 1.030742 1 P px - 9 0.474309 1 P py 12 0.427813 1 P py - 5 -0.293648 1 P px 10 0.211675 1 P pz - 13 0.190925 1 P pz - - Vector 14 Occ=0.000000D+00 E= 9.853367D-01 - MO Center= -1.6D-16, -1.5D-16, -4.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.956834 1 P dzz 17 -0.699329 1 P dyy - 14 -0.257505 1 P dxx 15 -0.168284 1 P dxy - 18 0.154645 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 9.853367D-01 - MO Center= 1.8D-16, 3.7D-17, -4.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.835814 1 P dxx 16 -0.672714 1 P dxz - 17 -0.584760 1 P dyy 18 0.530267 1 P dyz - 19 -0.251055 1 P dzz 15 0.243223 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 9.853367D-01 - MO Center= -7.5D-17, 3.1D-16, -1.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.357760 1 P dxy 16 -0.689574 1 P dxz - 18 0.445608 1 P dyz 14 -0.394970 1 P dxx - 17 0.257497 1 P dyy - - Vector 17 Occ=0.000000D+00 E= 9.853367D-01 - MO Center= -1.6D-16, 4.3D-16, 8.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.523178 1 P dyz 15 -0.679581 1 P dxy - 17 0.253335 1 P dyy 14 -0.202952 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 9.853367D-01 - MO Center= 1.4D-16, 6.3D-18, -5.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.436558 1 P dxz 15 0.779217 1 P dxy - 18 0.419838 1 P dyz 17 -0.196243 1 P dyy - 14 0.194719 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.621151D+00 - MO Center= 6.4D-18, 5.9D-18, -1.3D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.893357 1 P s 14 2.588231 1 P dxx - 17 2.588231 1 P dyy 19 2.588231 1 P dzz - 2 0.620457 1 P s 1 0.200838 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 8 7 9 11 - overlap 1.000 1.000 0.996 0.989 0.992 0.999 0.686 0.686 0.906 0.952 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 13 10 15 17 18 16 14 19 - overlap 0.866 0.850 0.999 0.859 0.813 0.853 0.651 0.911 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7529 (Exact = 3.7500) - - - Task times cpu: 2.7s wall: 2.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M05-2X Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 118.0 - Time prior to 1st pass: 118.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.3047301391 -3.41D+02 1.82D-02 2.98D-02 118.4 - 4.17D-03 2.20D-03 - d= 0,ls=0.0,diis 2 -341.3275450508 -2.28D-02 4.22D-03 1.53D-03 118.9 - 4.39D-03 1.60D-03 - d= 0,ls=0.0,diis 3 -341.3293570424 -1.81D-03 1.78D-03 1.34D-04 119.3 - 2.01D-03 1.53D-04 - d= 0,ls=0.0,diis 4 -341.3295623143 -2.05D-04 1.62D-04 1.04D-06 119.7 - 2.75D-04 3.06D-06 - d= 0,ls=0.0,diis 5 -341.3295643233 -2.01D-06 2.04D-05 2.82D-08 120.1 - 1.20D-05 7.40D-09 - d= 0,ls=0.0,diis 6 -341.3295643388 -1.55D-08 2.52D-06 3.69D-10 120.6 - 1.41D-06 6.22D-11 - - - Total DFT energy = -341.329564338815 - One electron energy = -471.685720053343 - Coulomb energy = 153.640004598423 - Exchange-Corr. energy = -23.283848883895 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999991120 - - Total iterative time = 2.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-8.001675D+01 - MO Center= -2.9D-18, -2.0D-18, 1.8D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996876 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.553782D+00 - MO Center= 1.1D-16, 6.3D-17, -1.8D-16, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.049424 1 P s 1 0.300397 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.469071D+00 - MO Center= -5.8D-17, -7.9D-17, 1.9D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.986865 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.469071D+00 - MO Center= 3.8D-17, -1.1D-17, 7.2D-18, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.742532 1 P px 7 0.655712 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.469071D+00 - MO Center= -1.0D-16, 9.7D-18, 1.1D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.752390 1 P pz 5 -0.650228 1 P px - - Vector 6 Occ=1.000000D+00 E=-8.574385D-01 - MO Center= -2.7D-16, -3.9D-16, 1.2D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.609572 1 P s 4 -0.445976 1 P s - 2 0.350832 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.106653D-01 - MO Center= -1.4D-16, -2.6D-18, -6.1D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.657077 1 P px 10 -0.444138 1 P pz - 11 -0.262625 1 P px 5 -0.224163 1 P px - 13 0.177516 1 P pz 7 0.151519 1 P pz - - Vector 8 Occ=1.000000D+00 E=-4.106653D-01 - MO Center= -1.3D-16, 3.3D-17, -2.0D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.661104 1 P pz 8 0.398572 1 P px - 13 -0.264235 1 P pz 9 -0.228756 1 P py - 7 -0.225537 1 P pz 11 -0.159304 1 P px - - Vector 9 Occ=1.000000D+00 E=-4.106653D-01 - MO Center= 1.2D-16, 4.4D-16, -6.2D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.759394 1 P py 12 -0.303520 1 P py - 6 -0.259069 1 P py 8 0.240080 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.597985D-01 - MO Center= 1.2D-16, 2.3D-16, -2.1D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.237952 1 P pz 10 1.079003 1 P pz - 7 -0.257798 1 P pz 12 -0.160890 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.597985D-01 - MO Center= 6.5D-17, -3.7D-15, -4.4D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.240026 1 P py 9 1.080811 1 P py - 6 -0.258230 1 P py 13 0.159207 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.597985D-01 - MO Center= -2.5D-16, -1.1D-16, -1.3D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.247948 1 P px 8 1.087716 1 P px - 5 -0.259880 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.923872D-01 - MO Center= -4.4D-17, 3.5D-15, 2.4D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.838305 1 P s 3 1.472104 1 P s - - Vector 14 Occ=0.000000D+00 E= 8.209667D-01 - MO Center= 4.0D-17, 3.2D-16, -5.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.708557 1 P dyz 16 0.255945 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 8.209667D-01 - MO Center= 1.6D-16, 5.1D-16, 1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.663696 1 P dxy 16 0.442901 1 P dxz - 18 -0.186873 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 8.209667D-01 - MO Center= -2.2D-16, -6.1D-17, 2.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.096160 1 P dxz 17 0.741960 1 P dyy - 19 -0.436750 1 P dzz 15 -0.331221 1 P dxy - 14 -0.305211 1 P dxx - - Vector 17 Occ=0.000000D+00 E= 8.209667D-01 - MO Center= 1.7D-16, 2.1D-16, 7.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.232785 1 P dxz 17 -0.648388 1 P dyy - 19 0.471582 1 P dzz 15 -0.326384 1 P dxy - 14 0.176807 1 P dxx 18 -0.159995 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 8.209667D-01 - MO Center= 5.2D-17, 3.9D-17, 1.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.935639 1 P dxx 19 -0.766048 1 P dzz - 17 -0.169591 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.552725D+00 - MO Center= 1.6D-17, 6.4D-18, -3.9D-18, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.895899 1 P s 14 2.589130 1 P dxx - 17 2.589130 1 P dyy 19 2.589130 1 P dzz - 2 0.625879 1 P s 1 0.201973 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.999334D+01 - MO Center= 6.0D-19, -2.0D-18, -6.4D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996955 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.530805D+00 - MO Center= 2.6D-17, -2.6D-17, 4.2D-17, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.049789 1 P s 1 0.300302 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.427711D+00 - MO Center= -4.3D-17, 1.3D-17, -1.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.829318 1 P px 6 0.527506 1 P py - 7 0.171171 1 P pz - - Vector 4 Occ=1.000000D+00 E=-5.427711D+00 - MO Center= -2.9D-17, -4.2D-17, -6.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.819070 1 P pz 6 -0.541865 1 P py - 5 0.175609 1 P px - - Vector 5 Occ=1.000000D+00 E=-5.427711D+00 - MO Center= 7.5D-18, 1.2D-17, -2.2D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.650731 1 P py 7 0.543284 1 P pz - 5 -0.526045 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.131522D-01 - MO Center= 4.5D-16, 4.5D-16, 3.1D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.558891 1 P s 4 -0.538990 1 P s - 2 0.348110 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.167709D-02 - MO Center= -6.7D-16, -4.2D-16, -8.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.488325 1 P pz 11 0.375038 1 P px - 10 -0.347198 1 P pz 8 -0.266651 1 P px - 12 0.233799 1 P py 9 -0.166230 1 P py - - Vector 8 Occ=0.000000D+00 E=-1.167709D-02 - MO Center= -1.7D-16, -4.1D-16, 3.9D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.471539 1 P py 13 -0.399970 1 P pz - 9 -0.335262 1 P py 10 0.284377 1 P pz - 11 0.226831 1 P px 8 -0.161276 1 P px - - Vector 9 Occ=0.000000D+00 E=-1.167709D-02 - MO Center= 1.9D-18, 7.5D-17, 3.9D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.491601 1 P px 12 -0.395937 1 P py - 8 -0.349526 1 P px 9 0.281510 1 P py - 13 -0.187988 1 P pz - - Vector 10 Occ=0.000000D+00 E= 4.076686D-01 - MO Center= -1.1D-15, 1.7D-15, -4.2D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.813166 1 P s 3 1.460672 1 P s - 14 -0.166570 1 P dxx 17 -0.166570 1 P dyy - 19 -0.166570 1 P dzz - - Vector 11 Occ=0.000000D+00 E= 4.330048D-01 - MO Center= 2.2D-16, 9.3D-16, 3.7D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.232453 1 P pz 13 1.076525 1 P pz - 7 -0.317911 1 P pz 9 0.313329 1 P py - 12 0.273687 1 P py - - Vector 12 Occ=0.000000D+00 E= 4.330048D-01 - MO Center= -1.2D-16, -2.0D-15, 6.2D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.220465 1 P py 12 1.066054 1 P py - 6 -0.314818 1 P py 10 -0.310989 1 P pz - 13 -0.271643 1 P pz 8 0.175753 1 P px - 11 0.153517 1 P px - - Vector 13 Occ=0.000000D+00 E= 4.330048D-01 - MO Center= 1.7D-15, -2.7D-16, 3.1D-17, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.259454 1 P px 11 1.100111 1 P px - 5 -0.324876 1 P px 9 -0.171547 1 P py - - Vector 14 Occ=0.000000D+00 E= 9.589343D-01 - MO Center= -3.4D-16, 1.6D-16, -2.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.377723 1 P dxz 18 -0.931683 1 P dyz - 15 -0.467052 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 9.589343D-01 - MO Center= 1.1D-16, 4.6D-17, -3.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.355392 1 P dyz 15 -0.876947 1 P dxy - 16 0.624210 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 9.589343D-01 - MO Center= 7.0D-17, 5.2D-17, 1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.418491 1 P dxy 16 0.837630 1 P dxz - 18 0.532440 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 9.589343D-01 - MO Center= -1.7D-16, -1.0D-16, -1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.997282 1 P dzz 14 -0.527006 1 P dxx - 17 -0.470276 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 9.589343D-01 - MO Center= -3.0D-16, -2.9D-18, -4.6D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.881877 1 P dyy 14 0.846287 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.628575D+00 - MO Center= 1.5D-18, -3.3D-18, -5.9D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.903806 1 P s 14 2.588099 1 P dxx - 17 2.588099 1 P dyy 19 2.588099 1 P dzz - 2 0.625705 1 P s 1 0.202349 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 9 7 8 11 - overlap 1.000 1.000 0.649 0.737 0.810 0.999 0.835 0.758 0.661 0.890 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 13 10 15 16 18 14 17 19 - overlap 0.880 0.948 0.999 0.789 0.877 0.602 0.671 0.789 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7526 (Exact = 3.7500) - - - Task times cpu: 2.7s wall: 2.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06 Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 120.7 - Time prior to 1st pass: 120.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.3265926307 -3.41D+02 1.92D-02 3.25D-02 121.2 - 8.15D-03 6.52D-03 - d= 0,ls=0.0,diis 2 -341.3488843290 -2.23D-02 2.51D-03 7.10D-04 121.8 - 3.93D-03 1.56D-03 - d= 0,ls=0.0,diis 3 -341.3498546298 -9.70D-04 1.23D-03 6.24D-05 122.3 - 1.89D-03 1.46D-04 - d= 0,ls=0.0,diis 4 -341.3500203402 -1.66D-04 1.94D-04 1.61D-06 122.8 - 3.09D-04 3.15D-06 - d= 0,ls=0.0,diis 5 -341.3500235734 -3.23D-06 2.26D-05 3.60D-08 123.3 - 2.47D-05 2.34D-08 - d= 0,ls=0.0,diis 6 -341.3500235991 -2.57D-08 2.95D-06 5.85D-10 123.8 - 2.17D-07 1.79D-11 - - - Total DFT energy = -341.350023599103 - One electron energy = -471.704409408518 - Coulomb energy = 153.661916497272 - Exchange-Corr. energy = -23.307530687857 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990498 - - Total iterative time = 3.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.999951D+01 - MO Center= -1.7D-19, 4.0D-19, 2.9D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997053 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.545786D+00 - MO Center= 4.5D-18, 3.5D-20, -5.6D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.051695 1 P s 1 0.300774 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.445756D+00 - MO Center= -2.9D-17, -3.3D-17, 4.5D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.664310 1 P px 7 -0.582060 1 P pz - 6 0.466792 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.445756D+00 - MO Center= 5.3D-17, 2.0D-17, 1.0D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.788170 1 P pz 6 0.521083 1 P py - 5 0.324434 1 P px - - Vector 5 Occ=1.000000D+00 E=-5.445756D+00 - MO Center= -1.2D-17, -2.5D-17, -2.3D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.713144 1 P py 5 0.671887 1 P px - 7 0.194913 1 P pz - - Vector 6 Occ=1.000000D+00 E=-8.400150D-01 - MO Center= 2.4D-16, 3.7D-16, 5.8D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.590751 1 P s 4 -0.437819 1 P s - 2 0.344662 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.002955D-01 - MO Center= -4.9D-17, 3.4D-16, 1.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.630332 1 P pz 9 -0.478674 1 P py - 13 -0.262930 1 P pz 7 -0.214246 1 P pz - 12 0.199669 1 P py 6 0.162698 1 P py - - Vector 8 Occ=1.000000D+00 E=-4.002955D-01 - MO Center= 3.3D-16, -1.6D-16, -2.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.487938 1 P py 8 0.456533 1 P px - 10 -0.432825 1 P pz 12 0.203533 1 P py - 11 -0.190434 1 P px 13 0.180544 1 P pz - 6 0.165847 1 P py 5 -0.155172 1 P px - - Vector 9 Occ=1.000000D+00 E=-4.002955D-01 - MO Center= -4.0D-16, -9.2D-17, -3.1D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.646549 1 P px 9 0.408204 1 P py - 11 -0.269695 1 P px 10 0.221781 1 P pz - 5 -0.219758 1 P px 12 -0.170274 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.128544D-01 - MO Center= 4.0D-16, 1.3D-15, -2.2D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.148671 1 P py 9 1.009421 1 P py - 13 -0.359123 1 P pz 11 0.330002 1 P px - 10 -0.315588 1 P pz 8 0.289997 1 P px - 6 -0.240637 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.128544D-01 - MO Center= -8.2D-16, 4.4D-16, 7.2D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.944676 1 P px 8 0.830156 1 P px - 13 -0.660658 1 P pz 10 -0.580569 1 P pz - 12 -0.477946 1 P py 9 -0.420006 1 P py - 5 -0.197902 1 P px - - Vector 12 Occ=0.000000D+00 E= 3.128544D-01 - MO Center= 1.5D-15, 1.9D-16, 2.1D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.995930 1 P pz 10 0.875196 1 P pz - 11 0.745654 1 P px 8 0.655261 1 P px - 7 -0.208639 1 P pz 5 -0.156209 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.934984D-01 - MO Center= -9.4D-16, -1.9D-15, -2.2D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.840251 1 P s 3 1.467326 1 P s - - Vector 14 Occ=0.000000D+00 E= 8.001925D-01 - MO Center= 6.6D-18, -3.0D-17, -1.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.693682 1 P dyz 16 -0.356878 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 8.001925D-01 - MO Center= -9.5D-18, 3.7D-17, -3.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.615342 1 P dxz 15 0.523718 1 P dxy - 18 0.337966 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 8.001925D-01 - MO Center= -1.8D-16, -6.6D-17, -3.6D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.906115 1 P dyy 14 -0.800582 1 P dxx - 15 -0.205599 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 8.001925D-01 - MO Center= -1.9D-17, 1.8D-17, -2.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.988799 1 P dzz 14 -0.596694 1 P dxx - 17 -0.392105 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 8.001925D-01 - MO Center= 1.4D-17, 3.6D-17, 2.2D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.632681 1 P dxy 16 -0.495771 1 P dxz - 17 0.152954 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.468032D+00 - MO Center= -7.7D-18, 1.4D-18, -5.2D-18, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.898785 1 P s 14 2.588925 1 P dxx - 17 2.588925 1 P dyy 19 2.588925 1 P dzz - 2 0.625781 1 P s 1 0.201674 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.997814D+01 - MO Center= 2.1D-18, -3.3D-19, 1.0D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997133 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.528731D+00 - MO Center= 4.0D-18, -3.6D-17, 3.0D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050524 1 P s 1 0.300149 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.410788D+00 - MO Center= -3.5D-17, -2.6D-17, 3.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.849154 1 P py 5 0.509416 1 P px - - Vector 4 Occ=1.000000D+00 E=-5.410788D+00 - MO Center= 4.0D-17, 1.5D-17, -7.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.805967 1 P pz 5 -0.446234 1 P px - 6 0.382857 1 P py - - Vector 5 Occ=1.000000D+00 E=-5.410788D+00 - MO Center= -4.3D-17, 9.4D-18, -4.7D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.732570 1 P px 7 0.575312 1 P pz - 6 -0.357275 1 P py - - Vector 6 Occ=1.000000D+00 E=-6.100424D-01 - MO Center= -7.7D-16, -6.1D-16, -9.1D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.621670 1 P s 4 -0.511650 1 P s - 2 0.351529 1 P s - - Vector 7 Occ=0.000000D+00 E=-5.749642D-03 - MO Center= 2.6D-16, 9.1D-16, 2.3D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.583952 1 P py 9 -0.500378 1 P py - 6 0.196403 1 P py 11 0.170953 1 P px - - Vector 8 Occ=0.000000D+00 E=-5.749642D-03 - MO Center= 7.5D-16, -1.2D-16, 2.8D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.551088 1 P px 8 -0.472217 1 P px - 13 0.193685 1 P pz 5 0.185350 1 P px - 12 -0.175920 1 P py 10 -0.165965 1 P pz - 9 0.150742 1 P py - - Vector 9 Occ=0.000000D+00 E=-5.749642D-03 - MO Center= -1.7D-16, 3.1D-16, 4.2D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.576812 1 P pz 10 -0.494259 1 P pz - 11 -0.198082 1 P px 7 0.194001 1 P pz - 8 0.169733 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.845886D-01 - MO Center= -6.2D-15, -5.4D-15, -4.8D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.820823 1 P s 3 1.402059 1 P s - 14 -0.188482 1 P dxx 17 -0.188482 1 P dyy - 19 -0.188482 1 P dzz - - Vector 11 Occ=0.000000D+00 E= 4.359688D-01 - MO Center= 2.4D-16, 6.2D-15, 3.0D-16, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.245770 1 P py 12 1.134085 1 P py - 6 -0.318510 1 P py - - Vector 12 Occ=0.000000D+00 E= 4.359688D-01 - MO Center= 1.3D-17, -2.4D-16, 4.3D-15, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.246443 1 P pz 13 1.134699 1 P pz - 7 -0.318682 1 P pz - - Vector 13 Occ=0.000000D+00 E= 4.359688D-01 - MO Center= 6.1D-15, 1.9D-16, 4.7D-16, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.248407 1 P px 11 1.136487 1 P px - 5 -0.319184 1 P px - - Vector 14 Occ=0.000000D+00 E= 9.207761D-01 - MO Center= -2.3D-16, 2.9D-17, -6.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.720813 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 9.207761D-01 - MO Center= -2.0D-17, -7.0D-16, -7.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.712998 1 P dxy 18 -0.166176 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 9.207761D-01 - MO Center= 3.8D-17, -3.2D-16, 4.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.690459 1 P dyz 15 0.182215 1 P dxy - 17 -0.170943 1 P dyy - - Vector 17 Occ=0.000000D+00 E= 9.207761D-01 - MO Center= -2.7D-16, -4.8D-17, -6.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.930174 1 P dyy 14 -0.732268 1 P dxx - 18 0.308498 1 P dyz 19 -0.197906 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 9.207761D-01 - MO Center= -5.6D-16, -2.4D-17, -4.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.977210 1 P dzz 14 -0.668706 1 P dxx - 17 -0.308504 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.467843D+00 - MO Center= 6.8D-18, -7.5D-18, 1.5D-17, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.911691 1 P s 14 2.586548 1 P dxx - 17 2.586548 1 P dyy 19 2.586548 1 P dzz - 2 0.623526 1 P s 1 0.202180 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 9 9 7 11 - overlap 1.000 1.000 0.808 0.692 0.862 0.999 0.680 0.696 0.719 0.884 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 13 12 10 16 14 17 18 15 19 - overlap 0.738 0.750 0.999 0.933 0.891 0.974 0.994 0.935 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7519 (Exact = 3.7500) - - - Task times cpu: 3.3s wall: 3.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-L Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 124.0 - Time prior to 1st pass: 124.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.3001919457 -3.41D+02 1.88D-02 3.23D-02 124.5 - 8.04D-03 7.52D-03 - d= 0,ls=0.0,diis 2 -341.3236780510 -2.35D-02 3.31D-03 9.59D-04 125.0 - 3.93D-03 1.39D-03 - d= 0,ls=0.0,diis 3 -341.3249214518 -1.24D-03 1.23D-03 7.85D-05 125.5 - 1.50D-03 1.00D-04 - d= 0,ls=0.0,diis 4 -341.3250352667 -1.14D-04 2.24D-04 1.68D-06 126.0 - 4.13D-04 5.81D-06 - d= 0,ls=0.0,diis 5 -341.3250389868 -3.72D-06 1.08D-05 1.03D-08 126.6 - 1.06D-05 5.74D-09 - d= 0,ls=0.0,diis 6 -341.3250389938 -7.01D-09 2.25D-06 3.43D-10 127.1 - 1.20D-06 4.27D-11 - - - Total DFT energy = -341.325038993766 - One electron energy = -471.684054472467 - Coulomb energy = 153.638519176608 - Exchange-Corr. energy = -23.279503697906 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990848 - - Total iterative time = 3.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.999196D+01 - MO Center= -8.0D-18, -5.7D-18, -3.7D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997038 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.543609D+00 - MO Center= 9.5D-17, 6.1D-17, -1.5D-16, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050592 1 P s 1 0.300427 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.447286D+00 - MO Center= -1.6D-17, -1.9D-17, 4.6D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.681755 1 P pz 5 0.585838 1 P px - 6 0.435051 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.447286D+00 - MO Center= -3.0D-17, -9.1D-17, 4.0D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.677532 1 P py 7 -0.676421 1 P pz - 5 0.284025 1 P px - - Vector 5 Occ=1.000000D+00 E=-5.447286D+00 - MO Center= -5.4D-17, 1.2D-17, -2.4D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.757225 1 P px 6 -0.590717 1 P py - 7 -0.273734 1 P pz - - Vector 6 Occ=1.000000D+00 E=-8.492783D-01 - MO Center= 2.9D-16, 3.7D-16, 6.9D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.566519 1 P s 4 -0.443682 1 P s - 2 0.344036 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.082345D-01 - MO Center= -1.4D-17, -3.4D-17, -5.8D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.664032 1 P pz 8 0.327386 1 P px - 9 0.306347 1 P py 13 -0.270417 1 P pz - 7 -0.225957 1 P pz - - Vector 8 Occ=1.000000D+00 E=-4.082345D-01 - MO Center= -4.7D-16, 3.4D-16, -1.1D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.738496 1 P py 12 -0.300741 1 P py - 6 -0.251295 1 P py 10 -0.249011 1 P pz - 8 -0.185973 1 P px - - Vector 9 Occ=1.000000D+00 E=-4.082345D-01 - MO Center= -3.8D-17, -4.9D-17, 1.5D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.707249 1 P px 10 -0.372859 1 P pz - 11 -0.288016 1 P px 5 -0.240662 1 P px - 13 0.151841 1 P pz - - Vector 10 Occ=0.000000D+00 E= 3.427980D-01 - MO Center= -1.8D-16, -2.8D-16, 2.2D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.233760 1 P pz 10 1.079198 1 P pz - 7 -0.257434 1 P pz 12 -0.193383 1 P py - 9 -0.169157 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.427980D-01 - MO Center= 3.6D-16, -8.4D-16, -1.9D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.201027 1 P py 9 1.050566 1 P py - 11 -0.294473 1 P px 8 -0.257582 1 P px - 6 -0.250604 1 P py 13 0.178771 1 P pz - 10 0.156375 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.427980D-01 - MO Center= 2.4D-15, 5.0D-16, 3.0D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.213609 1 P px 8 1.061572 1 P px - 12 0.285089 1 P py 5 -0.253229 1 P px - 9 0.249374 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.857764D-01 - MO Center= -2.6D-15, 8.4D-16, -2.2D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.838825 1 P s 3 1.424263 1 P s - 14 -0.168623 1 P dxx 17 -0.168623 1 P dyy - 19 -0.168623 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 7.968664D-01 - MO Center= 3.6D-16, 8.4D-18, -2.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.677114 1 P dxz 15 0.393834 1 P dxy - 18 0.172439 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 7.968664D-01 - MO Center= -3.2D-17, -1.5D-16, 1.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.639913 1 P dyz 15 -0.552779 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.968664D-01 - MO Center= 2.9D-17, 6.3D-17, 4.4D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.593115 1 P dxy 18 0.525052 1 P dyz - 16 -0.429025 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 7.968664D-01 - MO Center= -2.3D-16, -3.2D-17, -5.0D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.932864 1 P dyy 14 -0.776925 1 P dxx - 19 -0.155939 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 7.968664D-01 - MO Center= 1.6D-17, -2.9D-17, -2.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.986875 1 P dzz 14 -0.629128 1 P dxx - 17 -0.357748 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.496301D+00 - MO Center= 8.7D-18, 7.5D-18, 1.7D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.911822 1 P s 14 2.587631 1 P dxx - 17 2.587631 1 P dyy 19 2.587631 1 P dzz - 2 0.628140 1 P s 1 0.202816 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.996935D+01 - MO Center= -1.7D-19, -3.1D-18, -1.9D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997122 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.522685D+00 - MO Center= 9.5D-17, 4.5D-17, 1.1D-16, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.049999 1 P s 1 0.299988 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.408592D+00 - MO Center= -1.8D-16, -7.4D-17, -8.7D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.702495 1 P px 7 0.526223 1 P pz - 6 0.473475 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.408592D+00 - MO Center= 8.1D-18, -8.5D-18, -5.5D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.773305 1 P py 7 -0.627682 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.408592D+00 - MO Center= -3.9D-17, -3.3D-18, -2.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.706035 1 P px 7 -0.568941 1 P pz - 6 -0.415221 1 P py - - Vector 6 Occ=1.000000D+00 E=-6.121197D-01 - MO Center= -4.5D-16, -3.3D-16, -4.1D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.615543 1 P s 4 -0.522309 1 P s - 2 0.352837 1 P s - - Vector 7 Occ=0.000000D+00 E=-2.147247D-03 - MO Center= 1.1D-18, -1.1D-17, 3.2D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.625898 1 P pz 10 -0.503907 1 P pz - 7 0.200972 1 P pz - - Vector 8 Occ=0.000000D+00 E=-2.147247D-03 - MO Center= 9.9D-19, 6.3D-16, 5.8D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.624945 1 P py 9 -0.503140 1 P py - 6 0.200666 1 P py - - Vector 9 Occ=0.000000D+00 E=-2.147247D-03 - MO Center= 2.9D-16, -1.5D-17, -7.0D-18, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.625232 1 P px 8 -0.503371 1 P px - 5 0.200758 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.933848D-01 - MO Center= -2.6D-15, -5.7D-16, -1.8D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.818066 1 P s 3 1.479666 1 P s - 14 -0.155959 1 P dxx 17 -0.155959 1 P dyy - 19 -0.155959 1 P dzz - - Vector 11 Occ=0.000000D+00 E= 4.581429D-01 - MO Center= 4.7D-17, 1.1D-15, 1.3D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.975660 1 P pz 13 0.875915 1 P pz - 9 0.793450 1 P py 12 0.712333 1 P py - 7 -0.250767 1 P pz 6 -0.203935 1 P py - - Vector 12 Occ=0.000000D+00 E= 4.581429D-01 - MO Center= -2.9D-16, -7.5D-16, -5.9D-17, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.974201 1 P py 12 0.874605 1 P py - 10 -0.793497 1 P pz 13 -0.712376 1 P pz - 6 -0.250392 1 P py 7 0.203947 1 P pz - - Vector 13 Occ=0.000000D+00 E= 4.581429D-01 - MO Center= 2.3D-15, -4.9D-17, 1.4D-17, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.256286 1 P px 11 1.127852 1 P px - 5 -0.322895 1 P px - - Vector 14 Occ=0.000000D+00 E= 9.452616D-01 - MO Center= 1.7D-16, 1.3D-16, 4.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.359482 1 P dyz 16 0.973963 1 P dxz - 15 0.428569 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 9.452616D-01 - MO Center= -1.9D-16, 1.4D-16, -2.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.373142 1 P dxz 18 -1.040120 1 P dyz - 15 0.175432 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 9.452616D-01 - MO Center= 7.9D-16, 3.0D-16, -1.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.660498 1 P dxy 16 -0.383673 1 P dxz - 18 -0.227287 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 9.452616D-01 - MO Center= -1.2D-16, 1.7D-16, -1.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.895199 1 P dyy 14 0.819733 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 9.452616D-01 - MO Center= 3.1D-16, 2.9D-16, 8.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.993915 1 P dzz 14 -0.554085 1 P dxx - 17 -0.439829 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.595327D+00 - MO Center= 3.0D-18, -9.3D-19, -5.8D-18, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.893420 1 P s 14 2.588699 1 P dxx - 17 2.588699 1 P dyy 19 2.588699 1 P dzz - 2 0.622770 1 P s 1 0.201185 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 12 - overlap 1.000 1.000 0.980 0.938 0.939 0.999 0.796 0.865 0.861 0.721 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 13 10 15 14 16 17 18 19 - overlap 0.691 0.931 0.999 0.731 0.653 0.897 0.990 0.991 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7522 (Exact = 3.7500) - - - Task times cpu: 3.2s wall: 3.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-2X Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 127.2 - Time prior to 1st pass: 127.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.2781096788 -3.41D+02 1.83D-02 2.95D-02 127.7 - 2.93D-03 1.10D-03 - d= 0,ls=0.0,diis 2 -341.2998928210 -2.18D-02 3.52D-03 1.11D-03 128.2 - 4.47D-03 1.71D-03 - d= 0,ls=0.0,diis 3 -341.3015100228 -1.62D-03 1.90D-03 1.34D-04 128.8 - 2.36D-03 1.95D-04 - d= 0,ls=0.0,diis 4 -341.3017710837 -2.61D-04 2.02D-04 1.68D-06 129.3 - 3.25D-04 4.02D-06 - d= 0,ls=0.0,diis 5 -341.3017745268 -3.44D-06 3.15D-05 6.21D-08 129.8 - 2.37D-05 2.02D-08 - d= 0,ls=0.0,diis 6 -341.3017745679 -4.11D-08 2.55D-06 3.88D-10 130.3 - 8.25D-07 7.37D-11 - - - Total DFT energy = -341.301774567906 - One electron energy = -471.688820666710 - Coulomb energy = 153.645198801216 - Exchange-Corr. energy = -23.258152702412 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990955 - - Total iterative time = 3.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-8.000921D+01 - MO Center= 8.6D-19, 6.0D-19, 2.1D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996954 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.551603D+00 - MO Center= 5.8D-17, 4.2D-17, -6.3D-17, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050381 1 P s 1 0.300549 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.459274D+00 - MO Center= -6.3D-17, 1.7D-17, 4.6D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.754156 1 P px 7 -0.653790 1 P pz - - Vector 4 Occ=1.000000D+00 E=-5.459274D+00 - MO Center= -6.3D-18, 4.3D-17, -2.6D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.831232 1 P py 7 -0.434482 1 P pz - 5 -0.342669 1 P px - - Vector 5 Occ=1.000000D+00 E=-5.459274D+00 - MO Center= 1.2D-17, -3.5D-17, 2.2D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.617193 1 P pz 5 0.557647 1 P px - 6 0.552491 1 P py - - Vector 6 Occ=1.000000D+00 E=-8.456400D-01 - MO Center= 5.5D-16, 3.8D-16, 5.0D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.608265 1 P s 4 -0.443111 1 P s - 2 0.348527 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.038745D-01 - MO Center= -1.0D-16, 1.6D-16, 3.4D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.727404 1 P px 10 -0.325527 1 P pz - 11 -0.294088 1 P px 5 -0.247456 1 P px - - Vector 8 Occ=1.000000D+00 E=-4.038745D-01 - MO Center= -6.4D-17, -5.1D-17, -4.7D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.707532 1 P pz 13 -0.286054 1 P pz - 8 0.283155 1 P px 9 0.252243 1 P py - 7 -0.240696 1 P pz - - Vector 9 Occ=1.000000D+00 E=-4.038745D-01 - MO Center= 1.1D-16, -1.8D-17, 4.7D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.755948 1 P py 12 -0.305629 1 P py - 6 -0.257167 1 P py 10 -0.194514 1 P pz - 8 -0.187381 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.569346D-01 - MO Center= -2.5D-16, -6.4D-16, 3.7D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.230044 1 P pz 10 1.074460 1 P pz - 7 -0.256337 1 P pz 12 -0.204393 1 P py - 9 -0.178540 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.569346D-01 - MO Center= 2.4D-15, -4.1D-16, 1.5D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.226168 1 P px 8 1.071074 1 P px - 5 -0.255529 1 P px 12 -0.237911 1 P py - 9 -0.207819 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.569346D-01 - MO Center= 1.7D-15, 8.8D-15, 1.6D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.209915 1 P py 9 1.056876 1 P py - 6 -0.252142 1 P py 11 0.226491 1 P px - 13 0.216979 1 P pz 8 0.197843 1 P px - 10 0.189534 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.845437D-01 - MO Center= -3.6D-15, -7.7D-15, -5.2D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.838992 1 P s 3 1.463442 1 P s - 14 -0.151368 1 P dxx 17 -0.151368 1 P dyy - 19 -0.151368 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.053016D-01 - MO Center= -1.9D-17, -5.5D-17, -1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.697863 1 P dyz 16 0.297844 1 P dxz - 15 0.168081 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 8.053016D-01 - MO Center= 1.4D-16, -1.9D-16, -4.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.700370 1 P dxy 16 0.237189 1 P dxz - 18 -0.210847 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 8.053016D-01 - MO Center= -7.2D-17, 6.6D-17, -2.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.676017 1 P dxz 15 -0.277830 1 P dxy - 18 -0.268571 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 8.053016D-01 - MO Center= -2.4D-16, -1.2D-17, -8.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.909139 1 P dxx 19 -0.814227 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 8.053016D-01 - MO Center= -1.5D-17, -2.7D-16, -9.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.988020 1 P dyy 19 -0.572211 1 P dzz - 14 -0.415809 1 P dxx 16 0.207758 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.484668D+00 - MO Center= -1.8D-18, 8.2D-18, -1.7D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.898117 1 P s 14 2.588913 1 P dxx - 17 2.588913 1 P dyy 19 2.588913 1 P dzz - 2 0.625738 1 P s 1 0.201907 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.998664D+01 - MO Center= 4.1D-19, -2.0D-18, -8.4D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997029 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.532768D+00 - MO Center= 2.1D-17, -1.8D-17, 4.2D-17, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050631 1 P s 1 0.300425 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.420707D+00 - MO Center= -5.9D-17, 3.0D-17, 2.9D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.717773 1 P px 6 0.495676 1 P py - 7 0.484620 1 P pz - - Vector 4 Occ=1.000000D+00 E=-5.420707D+00 - MO Center= 4.1D-17, -5.2D-18, -6.7D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.764912 1 P pz 5 -0.622244 1 P px - 6 0.153201 1 P py - - Vector 5 Occ=1.000000D+00 E=-5.420707D+00 - MO Center= -4.6D-17, -2.6D-17, 3.8D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.852398 1 P py 7 -0.419287 1 P pz - 5 -0.305555 1 P px - - Vector 6 Occ=1.000000D+00 E=-5.998106D-01 - MO Center= -1.4D-15, -1.3D-15, -1.5D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.541368 1 P s 4 -0.531583 1 P s - 2 0.344989 1 P s - - Vector 7 Occ=0.000000D+00 E=-2.021001D-02 - MO Center= 5.5D-16, -6.4D-16, 4.0D-16, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.489893 1 P py 11 -0.435624 1 P px - 13 -0.318907 1 P pz 9 -0.258802 1 P py - 8 0.230132 1 P px 10 0.168473 1 P pz - - Vector 8 Occ=0.000000D+00 E=-2.021001D-02 - MO Center= -1.4D-16, 5.7D-17, -5.3D-18, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.540853 1 P pz 11 -0.482693 1 P px - 10 -0.285723 1 P pz 8 0.254998 1 P px - - Vector 9 Occ=0.000000D+00 E=-2.021001D-02 - MO Center= 1.7D-15, 2.7D-15, 1.9D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.534340 1 P py 13 0.370462 1 P pz - 11 0.329703 1 P px 9 -0.282282 1 P py - 10 -0.195708 1 P pz 8 -0.174176 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.799635D-01 - MO Center= -4.2D-15, -6.1D-15, 5.5D-14, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.287536 1 P pz 13 1.056271 1 P pz - 7 -0.336200 1 P pz - - Vector 11 Occ=0.000000D+00 E= 3.799635D-01 - MO Center= 1.1D-15, 4.6D-14, 5.3D-15, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.290432 1 P py 12 1.058647 1 P py - 6 -0.336956 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.799635D-01 - MO Center= 2.3D-14, -6.8D-16, 2.1D-15, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.295158 1 P px 11 1.062524 1 P px - 5 -0.338190 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.812992D-01 - MO Center= -2.1D-14, -3.9D-14, -6.2D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.815018 1 P s 3 1.374910 1 P s - 14 -0.203055 1 P dxx 17 -0.203055 1 P dyy - 19 -0.203055 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 9.470801D-01 - MO Center= 6.7D-17, 3.1D-16, -5.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.491480 1 P dxy 18 0.796058 1 P dyz - 16 -0.372690 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 9.470801D-01 - MO Center= 1.9D-16, -4.1D-16, -3.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.434299 1 P dyz 15 -0.867594 1 P dxy - 16 -0.421366 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 9.470801D-01 - MO Center= 3.1D-16, 3.0D-17, -3.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.605478 1 P dxz 18 0.552245 1 P dyz - 19 0.175046 1 P dzz - - Vector 17 Occ=0.000000D+00 E= 9.470801D-01 - MO Center= 1.8D-16, -1.9D-16, -3.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.981515 1 P dyy 19 -0.643480 1 P dzz - 14 -0.338036 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 9.470801D-01 - MO Center= -3.0D-16, -1.4D-16, 2.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.927072 1 P dxx 19 -0.744806 1 P dzz - 16 0.311023 1 P dxz 17 -0.182266 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.564217D+00 - MO Center= -2.8D-17, -3.9D-17, -3.9D-18, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.925904 1 P s 14 2.585444 1 P dxx - 17 2.585444 1 P dyy 19 2.585444 1 P dzz - 2 0.626942 1 P s 1 0.203436 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 8 9 7 10 - overlap 1.000 1.000 0.978 0.999 0.977 0.999 0.859 0.788 0.826 0.939 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 11 13 15 14 16 18 17 19 - overlap 0.929 0.928 0.999 0.722 0.759 0.848 0.983 0.991 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7523 (Exact = 3.7500) - - - Task times cpu: 3.3s wall: 3.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-HF Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 130.5 - Time prior to 1st pass: 130.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.3054687257 -3.41D+02 1.92D-02 3.36D-02 131.0 - 1.35D-03 1.35D-03 - d= 0,ls=0.0,diis 2 -341.3296226687 -2.42D-02 4.36D-03 1.73D-03 131.5 - 4.81D-03 2.15D-03 - d= 0,ls=0.0,diis 3 -341.3320527103 -2.43D-03 2.30D-03 2.20D-04 132.0 - 3.62D-03 6.59D-04 - d= 0,ls=0.0,diis 4 -341.3329898485 -9.37D-04 1.30D-03 2.10D-05 132.5 - 3.34D-03 1.95D-04 - d= 0,ls=0.0,diis 5 -341.3332586393 -2.69D-04 1.39D-04 1.30D-06 133.1 - 5.26D-05 3.54D-07 - d= 0,ls=0.0,diis 6 -341.3332591424 -5.03D-07 2.45D-05 2.24D-08 133.6 - 4.69D-05 4.23D-08 - d= 0,ls=0.0,diis 7 -341.3332592013 -5.89D-08 1.04D-06 6.47D-11 134.1 - 4.55D-07 3.28D-11 - - - Total DFT energy = -341.333259201295 - One electron energy = -471.738541015394 - Coulomb energy = 153.705489716944 - Exchange-Corr. energy = -23.300207902845 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999991895 - - Total iterative time = 3.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-8.003991D+01 - MO Center= 1.1D-18, 1.3D-18, -8.7D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996852 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.557015D+00 - MO Center= 6.6D-17, 7.7D-17, -3.6D-17, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.049330 1 P s 1 0.300424 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.473799D+00 - MO Center= -1.8D-17, -9.6D-17, 2.1D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.805952 1 P py 5 0.588493 1 P px - - Vector 4 Occ=1.000000D+00 E=-5.473799D+00 - MO Center= -2.6D-17, -1.9D-17, 2.6D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.996405 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.473799D+00 - MO Center= 8.5D-18, 9.7D-18, 1.4D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.806080 1 P px 6 -0.586500 1 P py - - Vector 6 Occ=1.000000D+00 E=-8.524597D-01 - MO Center= 5.9D-16, 1.8D-16, 7.0D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.651413 1 P s 4 -0.439586 1 P s - 2 0.353671 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.080319D-01 - MO Center= -2.0D-16, 3.2D-16, -5.6D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.556831 1 P pz 8 0.491032 1 P px - 9 -0.340005 1 P py 13 -0.210462 1 P pz - 7 -0.188692 1 P pz 11 -0.185592 1 P px - 5 -0.166395 1 P px - - Vector 8 Occ=1.000000D+00 E=-4.080319D-01 - MO Center= -3.1D-16, -5.3D-16, 2.6D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.647179 1 P py 8 0.496128 1 P px - 12 -0.244610 1 P py 6 -0.219308 1 P py - 11 -0.187519 1 P px 5 -0.168122 1 P px - - Vector 9 Occ=1.000000D+00 E=-4.080319D-01 - MO Center= 4.5D-16, 1.7D-16, -5.3D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.595755 1 P pz 8 -0.423698 1 P px - 9 0.363775 1 P py 13 -0.225174 1 P pz - 7 -0.201882 1 P pz 11 0.160143 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.777550D-01 - MO Center= 3.5D-15, 4.5D-15, 3.8D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.007645 1 P py 9 0.869091 1 P py - 11 0.745172 1 P px 8 0.642709 1 P px - 6 -0.206751 1 P py 5 -0.152896 1 P px - - Vector 11 Occ=0.000000D+00 E= 3.777550D-01 - MO Center= 5.6D-15, -4.2D-15, 1.7D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.984774 1 P px 8 0.849365 1 P px - 12 -0.738152 1 P py 9 -0.636655 1 P py - 13 0.240214 1 P pz 10 0.207184 1 P pz - 5 -0.202058 1 P px 6 0.151456 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.777550D-01 - MO Center= -1.5D-15, 7.7D-16, 8.9D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.230011 1 P pz 10 1.060881 1 P pz - 7 -0.252377 1 P pz 11 -0.217463 1 P px - 8 -0.187561 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.913312D-01 - MO Center= -7.4D-15, -1.1D-15, -1.0D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.839811 1 P s 3 1.509399 1 P s - - Vector 14 Occ=0.000000D+00 E= 8.105173D-01 - MO Center= -3.0D-19, -1.1D-16, -3.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.633746 1 P dyz 17 0.275624 1 P dyy - 15 -0.273028 1 P dxy 16 -0.162052 1 P dxz - 19 -0.161064 1 P dzz - - Vector 15 Occ=0.000000D+00 E= 8.105173D-01 - MO Center= 1.8D-16, -1.9D-16, -5.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.251527 1 P dxy 19 0.635056 1 P dzz - 18 0.425791 1 P dyz 17 -0.335724 1 P dyy - 14 -0.299332 1 P dxx 16 0.202900 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 8.105173D-01 - MO Center= 1.9D-16, 2.1D-16, -1.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.892756 1 P dyy 15 0.662363 1 P dxy - 14 -0.564112 1 P dxx 18 -0.337450 1 P dyz - 19 -0.328645 1 P dzz - - Vector 17 Occ=0.000000D+00 E= 8.105173D-01 - MO Center= 5.5D-17, 2.9D-17, -5.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.711971 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 8.105173D-01 - MO Center= -1.4D-16, 9.3D-17, -2.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.948096 1 P dxy 14 0.760467 1 P dxx - 19 -0.671717 1 P dzz 18 0.159775 1 P dyz - - Vector 19 Occ=0.000000D+00 E= 3.493177D+00 - MO Center= 8.2D-18, 2.5D-17, 7.4D-18, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.882027 1 P s 14 2.590161 1 P dxx - 17 2.590161 1 P dyy 19 2.590161 1 P dzz - 2 0.624257 1 P s 1 0.201196 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-8.001645D+01 - MO Center= 8.3D-19, -1.8D-18, -3.6D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996919 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.540797D+00 - MO Center= 3.4D-17, -2.7D-17, 4.7D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050803 1 P s 1 0.300756 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.435459D+00 - MO Center= -1.8D-17, 2.4D-17, 2.1D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.925306 1 P px 6 0.298324 1 P py - 7 -0.227778 1 P pz - - Vector 4 Occ=1.000000D+00 E=-5.435459D+00 - MO Center= -2.8D-17, 6.7D-17, -1.0D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.965011 1 P pz 5 0.252398 1 P px - - Vector 5 Occ=1.000000D+00 E=-5.435459D+00 - MO Center= -1.3D-17, 4.8D-17, 5.4D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.951816 1 P py 5 -0.277805 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.002338D-01 - MO Center= -1.3D-15, -9.0D-16, -1.0D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.594984 1 P s 3 -0.477414 1 P s - 2 -0.341209 1 P s - - Vector 7 Occ=0.000000D+00 E=-3.518590D-02 - MO Center= 1.5D-15, 4.2D-16, -6.7D-16, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.671449 1 P px 8 -0.318202 1 P px - 13 -0.271459 1 P pz 12 0.203359 1 P py - - Vector 8 Occ=0.000000D+00 E=-3.518590D-02 - MO Center= 6.7D-16, 8.9D-16, 2.4D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.679703 1 P pz 10 -0.322113 1 P pz - 12 0.254578 1 P py 11 0.197693 1 P px - - Vector 9 Occ=0.000000D+00 E=-3.518590D-02 - MO Center= 6.3D-17, -9.4D-17, -1.6D-17, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.678029 1 P py 9 -0.321320 1 P py - 11 -0.275612 1 P px 13 -0.173789 1 P pz - - Vector 10 Occ=0.000000D+00 E= 3.625152D-01 - MO Center= 1.4D-15, -1.4D-16, 3.0D-16, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.284644 1 P px 11 1.031335 1 P px - 5 -0.335292 1 P px 9 -0.238830 1 P py - 12 -0.191737 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.625152D-01 - MO Center= 2.6D-16, 3.5D-16, -1.9D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.253862 1 P pz 13 1.006623 1 P pz - 9 -0.369563 1 P py 7 -0.327258 1 P pz - 12 -0.296692 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.625152D-01 - MO Center= 1.2D-16, 1.3D-15, 4.9D-16, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.231158 1 P py 12 0.988395 1 P py - 10 0.367668 1 P pz 6 -0.321332 1 P py - 13 0.295170 1 P pz 8 0.241738 1 P px - 11 0.194071 1 P px - - Vector 13 Occ=0.000000D+00 E= 4.105729D-01 - MO Center= -3.0D-15, -2.2D-15, 7.0D-16, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.794305 1 P s 3 1.284217 1 P s - 14 -0.250649 1 P dxx 17 -0.250649 1 P dyy - 19 -0.250649 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 1.006381D+00 - MO Center= 1.8D-16, 2.3D-16, -2.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.894245 1 P dyy 15 0.590009 1 P dxy - 18 -0.490621 1 P dyz 19 -0.464348 1 P dzz - 14 -0.429897 1 P dxx - - Vector 15 Occ=0.000000D+00 E= 1.006381D+00 - MO Center= 1.6D-16, 1.3D-16, -1.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.377113 1 P dxz 18 1.006645 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 1.006381D+00 - MO Center= -1.9D-17, -2.1D-16, -3.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.174252 1 P dyz 16 -1.002655 1 P dxz - 15 -0.476614 1 P dxy 17 0.357860 1 P dyy - 19 -0.212329 1 P dzz - - Vector 17 Occ=0.000000D+00 E= 1.006381D+00 - MO Center= -4.5D-16, 3.9D-16, 4.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.303820 1 P dxy 18 0.566546 1 P dyz - 19 0.545876 1 P dzz 14 -0.382206 1 P dxx - 16 -0.193343 1 P dxz 17 -0.163669 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 1.006381D+00 - MO Center= 1.2D-16, 5.1D-17, 3.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.848355 1 P dxy 14 0.804931 1 P dxx - 19 -0.647693 1 P dzz 16 -0.223358 1 P dxz - 18 0.214743 1 P dyz 17 -0.157238 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.639526D+00 - MO Center= -3.2D-17, -9.1D-18, -4.2D-17, r^2= 6.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.951670 1 P s 14 2.581265 1 P dxx - 17 2.581265 1 P dyy 19 2.581265 1 P dzz - 2 0.628722 1 P s 1 0.205180 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 9 7 8 12 - overlap 1.000 1.000 0.794 0.955 0.778 0.996 0.699 0.720 0.625 0.813 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 11 13 16 17 14 15 18 19 - overlap 0.810 0.853 0.995 0.837 0.955 0.980 0.842 0.989 0.999 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7573 (Exact = 3.7500) - - - Task times cpu: 3.8s wall: 3.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M08-HX Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 134.2 - Time prior to 1st pass: 134.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.9661586664 -3.41D+02 1.79D-02 4.07D-02 134.7 - 3.38D-03 9.30D-03 - d= 0,ls=0.0,diis 2 -340.9885826512 -2.24D-02 4.37D-03 1.78D-03 135.1 - 3.21D-03 1.03D-03 - d= 0,ls=0.0,diis 3 -340.9901036817 -1.52D-03 1.50D-03 1.01D-04 135.5 - 1.62D-03 1.36D-04 - d= 0,ls=0.0,diis 4 -340.9902964017 -1.93D-04 2.84D-04 2.94D-06 135.9 - 4.40D-04 7.29D-06 - d= 0,ls=0.0,diis 5 -340.9903042870 -7.89D-06 2.19D-05 4.20D-08 136.3 - 1.44D-05 7.19D-09 - d= 0,ls=0.0,diis 6 -340.9903043107 -2.37D-08 2.33D-06 4.56D-10 136.7 - 3.82D-07 2.92D-11 - - - Total DFT energy = -340.990304310675 - One electron energy = -471.730003799176 - Coulomb energy = 153.701107653798 - Exchange-Corr. energy = -22.961408165297 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990848 - - Total iterative time = 2.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.998507D+01 - MO Center= 3.0D-18, 4.8D-19, 2.1D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997013 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.585455D+00 - MO Center= 1.8D-17, -1.4D-18, -3.2D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.054455 1 P s 1 0.301848 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.441832D+00 - MO Center= -2.5D-17, 1.0D-17, -9.9D-18, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.850536 1 P py 7 -0.517994 1 P pz - - Vector 4 Occ=1.000000D+00 E=-5.441832D+00 - MO Center= -7.4D-18, 2.7D-17, 4.3D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.907155 1 P px 7 -0.391293 1 P pz - 6 -0.150097 1 P py - - Vector 5 Occ=1.000000D+00 E=-5.441832D+00 - MO Center= 5.3D-17, -2.4D-18, 2.2D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.759698 1 P pz 6 0.502621 1 P py - 5 0.410852 1 P px - - Vector 6 Occ=1.000000D+00 E=-8.559595D-01 - MO Center= 6.2D-15, 5.6D-15, 6.1D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.519627 1 P s 4 -0.458812 1 P s - 2 0.336529 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.108151D-01 - MO Center= -5.1D-15, 1.5D-15, -4.7D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.577794 1 P px 10 0.555022 1 P pz - 11 -0.235236 1 P px 13 -0.225964 1 P pz - 5 -0.195742 1 P px 7 -0.188027 1 P pz - - Vector 8 Occ=1.000000D+00 E=-4.108151D-01 - MO Center= 1.3D-16, 4.6D-16, 2.7D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 -0.542491 1 P pz 8 0.514632 1 P px - 9 0.287962 1 P py 13 0.220863 1 P pz - 11 -0.209521 1 P px 7 0.183782 1 P pz - 5 -0.174344 1 P px - - Vector 9 Occ=1.000000D+00 E=-4.108151D-01 - MO Center= 2.9D-15, -3.9D-15, 9.5D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.747645 1 P py 12 -0.304387 1 P py - 6 -0.253283 1 P py 8 -0.208260 1 P px - 10 0.199296 1 P pz - - Vector 10 Occ=0.000000D+00 E= 3.425021D-01 - MO Center= -3.6D-15, 3.4D-15, 2.9D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.940151 1 P px 8 0.822335 1 P px - 12 -0.608682 1 P py 13 -0.553891 1 P pz - 9 -0.532404 1 P py 10 -0.484479 1 P pz - 5 -0.195218 1 P px - - Vector 11 Occ=0.000000D+00 E= 3.425021D-01 - MO Center= 1.1D-14, 2.4D-14, -6.9D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.090437 1 P py 9 0.953787 1 P py - 11 0.500627 1 P px 8 0.437890 1 P px - 13 -0.348560 1 P pz 10 -0.304879 1 P pz - 6 -0.226423 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.425021D-01 - MO Center= 2.0D-14, 1.8D-15, 3.2D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.064371 1 P pz 10 0.930987 1 P pz - 11 0.653193 1 P px 8 0.571337 1 P px - 7 -0.221011 1 P pz - - Vector 13 Occ=0.000000D+00 E= 4.184226D-01 - MO Center= -2.5D-14, -2.7D-14, -2.5D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.835054 1 P s 3 1.404191 1 P s - 14 -0.179696 1 P dxx 17 -0.179696 1 P dyy - 19 -0.179696 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.260881D-01 - MO Center= 3.2D-16, -2.0D-15, -3.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.326363 1 P dyz 15 -1.072314 1 P dxy - 17 0.164108 1 P dyy - - Vector 15 Occ=0.000000D+00 E= 8.260881D-01 - MO Center= -1.6D-15, -1.7D-15, -1.4D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.312064 1 P dxy 18 1.105058 1 P dyz - 16 -0.173677 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 8.260881D-01 - MO Center= -1.8D-15, -3.7D-16, -2.1D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.713930 1 P dxz 15 0.209989 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 8.260881D-01 - MO Center= -6.5D-16, -2.5D-15, -1.7D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.911056 1 P dyy 19 -0.765965 1 P dzz - 15 0.290632 1 P dxy 16 -0.158504 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 8.260881D-01 - MO Center= -2.8D-15, -1.3D-16, -1.1D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.988042 1 P dxx 19 -0.623782 1 P dzz - 17 -0.364259 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.586077D+00 - MO Center= -2.9D-17, -2.4D-17, -3.7D-17, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.920370 1 P s 14 2.586478 1 P dxx - 17 2.586478 1 P dyy 19 2.586478 1 P dzz - 2 0.625883 1 P s 1 0.202312 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.996241D+01 - MO Center= 1.5D-18, -2.3D-18, -1.2D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997093 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.563796D+00 - MO Center= 1.1D-18, -4.5D-17, 1.1D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.054448 1 P s 1 0.301619 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.402223D+00 - MO Center= 1.9D-17, 2.2D-17, -2.8D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.801687 1 P px 7 -0.595396 1 P pz - - Vector 4 Occ=1.000000D+00 E=-5.402223D+00 - MO Center= -1.1D-17, 8.0D-17, -6.2D-18, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.855335 1 P py 7 0.409523 1 P pz - 5 0.312985 1 P px - - Vector 5 Occ=1.000000D+00 E=-5.402223D+00 - MO Center= 4.1D-17, -6.3D-17, 3.7D-18, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.689247 1 P pz 6 -0.515364 1 P py - 5 0.506563 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.004239D-01 - MO Center= -1.1D-14, -1.1D-14, -1.1D-14, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.527596 1 P s 4 -0.503049 1 P s - 2 0.337627 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.011681D-02 - MO Center= 7.3D-15, -2.0D-15, -1.6D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.693221 1 P px 8 -0.371537 1 P px - 12 -0.172204 1 P py 5 0.161828 1 P px - - Vector 8 Occ=0.000000D+00 E=-1.011681D-02 - MO Center= 1.0D-15, -3.5D-15, 9.9D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.687409 1 P pz 10 -0.368422 1 P pz - 12 -0.221337 1 P py 7 0.160471 1 P pz - - Vector 9 Occ=0.000000D+00 E=-1.011681D-02 - MO Center= 5.6D-15, 1.9D-14, 5.5D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.669465 1 P py 9 -0.358805 1 P py - 11 0.202400 1 P px 13 0.194109 1 P pz - 6 0.156282 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.692228D-01 - MO Center= 1.1D-14, 2.9D-15, 7.4D-16, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.253566 1 P px 11 1.031410 1 P px - 9 0.333341 1 P py 5 -0.325465 1 P px - 12 0.274266 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.692228D-01 - MO Center= -2.1D-15, 8.2D-15, 1.6D-15, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.236557 1 P py 12 1.017415 1 P py - 8 -0.337162 1 P px 6 -0.321048 1 P py - 11 -0.277411 1 P px 10 0.205851 1 P pz - 13 0.169371 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.692228D-01 - MO Center= 2.9D-17, -8.3D-16, 6.2D-15, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.280691 1 P pz 13 1.053728 1 P pz - 7 -0.332507 1 P pz 9 -0.211984 1 P py - 12 -0.174416 1 P py - - Vector 13 Occ=0.000000D+00 E= 4.335510D-01 - MO Center= -1.3D-14, -1.3D-14, -1.1D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.823264 1 P s 3 1.383299 1 P s - 14 -0.195362 1 P dxx 17 -0.195362 1 P dyy - 19 -0.195362 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 9.515116D-01 - MO Center= -9.7D-17, 7.4D-17, -3.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.345183 1 P dxz 18 -0.953610 1 P dyz - 15 -0.526947 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 9.515116D-01 - MO Center= 8.2D-18, 1.5D-16, 2.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.438794 1 P dyz 16 0.826983 1 P dxz - 15 -0.478010 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 9.515116D-01 - MO Center= 3.0D-16, 2.9D-16, 1.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.578714 1 P dxy 16 0.702209 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 9.515116D-01 - MO Center= 2.0D-18, -9.6D-17, 2.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.886519 1 P dyy 19 -0.838868 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 9.515116D-01 - MO Center= 5.5D-16, 7.7D-17, 1.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.997873 1 P dxx 19 -0.542873 1 P dzz - 17 -0.455001 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.611970D+00 - MO Center= -9.3D-17, -1.0D-16, -9.2D-17, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.924709 1 P s 14 2.585762 1 P dxx - 17 2.585762 1 P dyy 19 2.585762 1 P dzz - 2 0.625027 1 P s 1 0.202459 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 8 8 9 11 - overlap 1.000 1.000 0.839 0.963 0.871 1.000 0.682 0.647 0.805 0.688 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 15 16 14 17 18 19 - overlap 0.644 0.789 1.000 0.817 0.694 0.717 0.960 0.993 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7506 (Exact = 3.7500) - - - Task times cpu: 2.5s wall: 2.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M08-SO Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 136.8 - Time prior to 1st pass: 136.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.9806365865 -3.41D+02 1.79D-02 3.96D-02 137.2 - 3.26D-03 7.46D-03 - d= 0,ls=0.0,diis 2 -341.0031652797 -2.25D-02 4.33D-03 1.68D-03 137.6 - 2.72D-03 8.36D-04 - d= 0,ls=0.0,diis 3 -341.0045531037 -1.39D-03 1.29D-03 7.84D-05 138.0 - 1.34D-03 1.08D-04 - d= 0,ls=0.0,diis 4 -341.0047021220 -1.49D-04 2.53D-04 2.21D-06 138.4 - 4.14D-04 6.94D-06 - d= 0,ls=0.0,diis 5 -341.0047091238 -7.00D-06 1.98D-05 3.58D-08 138.8 - 1.21D-05 5.73D-09 - d= 0,ls=0.0,diis 6 -341.0047091431 -1.93D-08 2.05D-06 4.01D-10 139.2 - 3.64D-07 6.29D-11 - - - Total DFT energy = -341.004709143116 - One electron energy = -471.714318222974 - Coulomb energy = 153.681589434250 - Exchange-Corr. energy = -22.971980354393 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990764 - - Total iterative time = 2.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.993239D+01 - MO Center= -4.4D-18, -2.3D-18, -2.6D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996858 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.591081D+00 - MO Center= -1.0D-16, -1.2D-16, -1.5D-16, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.053578 1 P s 1 0.301906 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.457686D+00 - MO Center= -3.5D-17, 1.4D-17, -5.5D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.752165 1 P px 6 -0.642127 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.457686D+00 - MO Center= -3.4D-17, 2.8D-18, -2.2D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.713975 1 P pz 6 -0.592693 1 P py - 5 -0.370631 1 P px - - Vector 5 Occ=1.000000D+00 E=-5.457686D+00 - MO Center= 1.4D-16, 5.6D-17, 1.2D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.684339 1 P pz 5 0.543409 1 P px - 6 0.484562 1 P py - - Vector 6 Occ=1.000000D+00 E=-8.656790D-01 - MO Center= -9.0D-15, -8.9D-15, -8.8D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.514609 1 P s 4 -0.463177 1 P s - 2 0.337263 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.167000D-01 - MO Center= 1.3D-15, 1.0D-14, 5.0D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.672140 1 P py 10 0.390679 1 P pz - 12 -0.275171 1 P py 6 -0.228011 1 P py - 8 0.189170 1 P px 13 -0.159942 1 P pz - - Vector 8 Occ=1.000000D+00 E=-4.167000D-01 - MO Center= -2.6D-15, -3.3D-15, -7.1D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.698047 1 P pz 9 -0.370698 1 P py - 13 -0.285778 1 P pz 7 -0.236800 1 P pz - 12 0.151762 1 P py - - Vector 9 Occ=1.000000D+00 E=-4.167000D-01 - MO Center= 4.0D-15, -4.0D-15, -2.1D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.767399 1 P px 11 -0.314170 1 P px - 5 -0.260326 1 P px 9 -0.225829 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.465301D-01 - MO Center= 4.1D-15, -3.7D-14, -7.5D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.216525 1 P py 9 1.065208 1 P py - 6 -0.252999 1 P py 13 0.228109 1 P pz - 10 0.199736 1 P pz 11 -0.168318 1 P px - - Vector 11 Occ=0.000000D+00 E= 3.465301D-01 - MO Center= -3.9D-15, 4.7D-15, -3.3D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.224836 1 P pz 10 1.072485 1 P pz - 7 -0.254727 1 P pz 12 -0.212852 1 P py - 9 -0.186376 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.465301D-01 - MO Center= -4.0D-14, -6.8D-15, 1.9D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.231746 1 P px 8 1.078535 1 P px - 5 -0.256164 1 P px 12 0.187240 1 P py - 9 0.163950 1 P py - - Vector 13 Occ=0.000000D+00 E= 4.223983D-01 - MO Center= 3.6D-14, 3.5D-14, 3.4D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.833944 1 P s 3 1.398989 1 P s - 14 -0.182637 1 P dxx 17 -0.182637 1 P dyy - 19 -0.182637 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.370690D-01 - MO Center= 1.4D-15, 3.9D-15, 3.3D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.615714 1 P dyz 16 0.603977 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 8.370690D-01 - MO Center= 1.6D-15, -6.1D-16, 3.1D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.622134 1 P dxz 18 -0.601287 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 8.370690D-01 - MO Center= 4.0D-15, 3.9D-15, 1.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.691891 1 P dxy 19 -0.200034 1 P dzz - 14 0.165724 1 P dxx - - Vector 17 Occ=0.000000D+00 E= 8.370690D-01 - MO Center= 1.3D-15, -4.4D-16, 3.4D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.944661 1 P dzz 14 -0.675568 1 P dxx - 15 0.365648 1 P dxy 17 -0.269093 1 P dyy - 18 -0.152035 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 8.370690D-01 - MO Center= 2.1D-15, 3.9D-15, 3.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.961749 1 P dyy 14 -0.713104 1 P dxx - 19 -0.248645 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.611351D+00 - MO Center= 7.4D-17, 7.4D-17, 6.5D-17, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.922164 1 P s 14 2.586301 1 P dxx - 17 2.586301 1 P dyy 19 2.586301 1 P dzz - 2 0.626916 1 P s 1 0.202864 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.990996D+01 - MO Center= 1.0D-18, -2.5D-18, -1.4D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996940 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.569601D+00 - MO Center= 2.6D-17, -1.9D-17, 4.4D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.053658 1 P s 1 0.301705 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.418016D+00 - MO Center= 8.0D-18, -4.5D-17, 2.7D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.784595 1 P py 7 0.612516 1 P pz - - Vector 4 Occ=1.000000D+00 E=-5.418016D+00 - MO Center= 5.5D-17, 3.4D-17, -6.8D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.687021 1 P pz 6 -0.580512 1 P py - 5 -0.433769 1 P px - - Vector 5 Occ=1.000000D+00 E=-5.418016D+00 - MO Center= -3.1D-17, 2.3D-17, 2.5D-18, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.895885 1 P px 7 0.387264 1 P pz - 6 -0.211103 1 P py - - Vector 6 Occ=1.000000D+00 E=-6.095870D-01 - MO Center= 1.7D-14, 1.7D-14, 1.6D-14, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.531438 1 P s 4 -0.490907 1 P s - 2 0.338226 1 P s - - Vector 7 Occ=0.000000D+00 E=-6.913040D-04 - MO Center= 7.2D-16, 3.5D-15, -6.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.602660 1 P pz 10 -0.406285 1 P pz - 12 -0.290833 1 P py 9 0.196066 1 P py - 7 0.166968 1 P pz - - Vector 8 Occ=0.000000D+00 E=-6.913040D-04 - MO Center= 5.5D-15, -1.8D-14, -8.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.592335 1 P py 9 -0.399325 1 P py - 13 0.268905 1 P pz 10 -0.181283 1 P pz - 11 -0.168219 1 P px 6 0.164108 1 P py - - Vector 9 Occ=0.000000D+00 E=-6.913040D-04 - MO Center= -2.6D-14, -4.9D-15, -4.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.647677 1 P px 8 -0.436633 1 P px - 5 0.179440 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.917090D-01 - MO Center= 4.4D-17, -3.0D-15, 1.4D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.125348 1 P py 12 0.971660 1 P py - 10 -0.603102 1 P pz 13 -0.520737 1 P pz - 6 -0.289246 1 P py 7 0.155014 1 P pz - - Vector 11 Occ=0.000000D+00 E= 3.917090D-01 - MO Center= 9.6D-16, -4.2D-15, -7.8D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.117978 1 P pz 13 0.965297 1 P pz - 9 0.594108 1 P py 12 0.512971 1 P py - 7 -0.287352 1 P pz 8 -0.168624 1 P px - 6 -0.152702 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.917090D-01 - MO Center= -1.0D-14, -8.4D-16, -1.2D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.265585 1 P px 11 1.092745 1 P px - 5 -0.325291 1 P px - - Vector 13 Occ=0.000000D+00 E= 4.544697D-01 - MO Center= 1.2D-14, 1.2D-14, 1.1D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.826580 1 P s 3 1.379707 1 P s - 14 -0.195184 1 P dxx 17 -0.195184 1 P dyy - 19 -0.195184 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 9.619735D-01 - MO Center= 4.1D-16, -5.6D-17, 1.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.510447 1 P dxz 15 -0.837311 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 9.619735D-01 - MO Center= 4.7D-16, -6.1D-16, -3.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.510331 1 P dxy 16 0.841389 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 9.619735D-01 - MO Center= 5.4D-18, -3.7D-16, 6.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.723127 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 9.619735D-01 - MO Center= -2.5D-16, -1.1D-16, -3.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.997195 1 P dzz 14 -0.513965 1 P dxx - 17 -0.483229 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 9.619735D-01 - MO Center= -4.0D-16, 5.5D-16, 2.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.875144 1 P dyy 14 0.854567 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.638788D+00 - MO Center= 1.4D-16, 1.3D-16, 1.5D-16, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.925309 1 P s 14 2.585760 1 P dxx - 17 2.585760 1 P dyy 19 2.585760 1 P dzz - 2 0.626136 1 P s 1 0.202949 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 8 7 9 10 - overlap 1.000 1.000 0.756 0.998 0.758 1.000 0.840 0.955 0.839 0.743 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 16 14 15 17 18 19 - overlap 0.734 0.941 1.000 0.930 0.844 0.854 0.939 0.969 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7503 (Exact = 3.7500) - - - Task times cpu: 2.5s wall: 2.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 139.3 - Time prior to 1st pass: 139.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.2135160065 -3.41D+02 1.69D-02 3.28D-02 139.7 - 3.52D-03 5.46D-03 - d= 0,ls=0.0,diis 2 -341.2340037753 -2.05D-02 4.21D-03 1.69D-03 140.1 - 2.91D-03 8.88D-04 - d= 0,ls=0.0,diis 3 -341.2354155973 -1.41D-03 1.66D-03 1.21D-04 140.5 - 1.72D-03 1.34D-04 - d= 0,ls=0.0,diis 4 -341.2356181772 -2.03D-04 2.52D-04 2.46D-06 140.9 - 4.35D-04 7.09D-06 - d= 0,ls=0.0,diis 5 -341.2356253047 -7.13D-06 2.85D-05 5.90D-08 141.3 - 2.45D-05 1.90D-08 - d= 0,ls=0.0,diis 6 -341.2356253465 -4.19D-08 2.40D-06 4.75D-10 141.7 - 3.97D-07 9.47D-11 - - - Total DFT energy = -341.235625346523 - One electron energy = -471.686683755685 - Coulomb energy = 153.649689656404 - Exchange-Corr. energy = -23.198631247242 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990610 - - Total iterative time = 2.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-8.008349D+01 - MO Center= -5.9D-19, -1.6D-18, 2.2D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996844 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.580645D+00 - MO Center= 1.4D-16, 4.7D-17, -1.3D-16, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.052662 1 P s 1 0.301596 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.474078D+00 - MO Center= 5.4D-17, 6.4D-17, 7.3D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.927668 1 P pz 5 0.323451 1 P px - 6 0.182353 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.474078D+00 - MO Center= -7.8D-17, -1.3D-16, 8.5D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.753673 1 P py 5 0.559182 1 P px - 7 -0.343121 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.474078D+00 - MO Center= -3.2D-17, 1.6D-17, -1.5D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.762322 1 P px 6 -0.630210 1 P py - - Vector 6 Occ=1.000000D+00 E=-8.623601D-01 - MO Center= 4.0D-15, 3.8D-15, 4.1D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.546390 1 P s 4 -0.472427 1 P s - 2 0.342521 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.175730D-01 - MO Center= -1.9D-15, 2.7D-15, -2.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.554063 1 P pz 8 0.521116 1 P px - 9 -0.240197 1 P py 13 -0.229490 1 P pz - 11 -0.215844 1 P px 7 -0.188092 1 P pz - 5 -0.176908 1 P px - - Vector 8 Occ=1.000000D+00 E=-4.175730D-01 - MO Center= -4.5D-16, 5.4D-16, 2.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.603371 1 P px 10 -0.464600 1 P pz - 11 -0.249913 1 P px 9 0.237344 1 P py - 5 -0.204831 1 P px 13 0.192435 1 P pz - 7 0.157721 1 P pz - - Vector 9 Occ=1.000000D+00 E=-4.175730D-01 - MO Center= 1.1D-15, -4.4D-15, -1.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.722645 1 P py 10 0.336755 1 P pz - 12 -0.299316 1 P py 6 -0.245322 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.535811D-01 - MO Center= 2.6D-15, 2.3D-14, 5.8D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.210121 1 P py 9 1.061977 1 P py - 13 0.285191 1 P pz 6 -0.252412 1 P py - 10 0.250278 1 P pz - - Vector 11 Occ=0.000000D+00 E= 3.535811D-01 - MO Center= 1.6D-15, -3.1D-15, 1.4D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.209113 1 P pz 10 1.061092 1 P pz - 12 -0.294235 1 P py 9 -0.258215 1 P py - 7 -0.252202 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.535811D-01 - MO Center= 1.5D-14, -7.6D-16, -1.2D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.239278 1 P px 8 1.087564 1 P px - 5 -0.258494 1 P px - - Vector 13 Occ=0.000000D+00 E= 4.156232D-01 - MO Center= -1.8D-14, -1.8D-14, -1.7D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.831669 1 P s 3 1.464069 1 P s - 14 -0.155569 1 P dxx 17 -0.155569 1 P dyy - 19 -0.155569 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.374506D-01 - MO Center= -2.1D-16, -1.6D-15, -1.5D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.710038 1 P dyz 16 0.195019 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 8.374506D-01 - MO Center= -1.0D-15, 1.3D-16, -1.3D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.686630 1 P dxz 18 -0.220421 1 P dyz - 19 0.169699 1 P dzz 14 -0.151945 1 P dxx - - Vector 16 Occ=0.000000D+00 E= 8.374506D-01 - MO Center= -1.1D-15, -1.8D-15, -8.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.171076 1 P dxy 19 -0.664249 1 P dzz - 17 0.601196 1 P dyy - - Vector 17 Occ=0.000000D+00 E= 8.374506D-01 - MO Center= -1.8D-15, -4.6D-16, -2.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.967219 1 P dxx 17 -0.630915 1 P dyy - 19 -0.336304 1 P dzz 16 0.245969 1 P dxz - 18 0.162883 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 8.374506D-01 - MO Center= -1.9D-17, 1.2D-17, -5.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.267458 1 P dxy 19 0.643981 1 P dzz - 17 -0.485788 1 P dyy 16 -0.205089 1 P dxz - 14 -0.158194 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.675796D+00 - MO Center= -2.4D-17, -1.6D-17, -2.0D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.903675 1 P s 14 2.588401 1 P dxx - 17 2.588401 1 P dyy 19 2.588401 1 P dzz - 2 0.624990 1 P s 1 0.201792 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-8.006126D+01 - MO Center= 2.8D-18, -2.2D-18, 7.4D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996924 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.558696D+00 - MO Center= -1.9D-17, -5.6D-17, 1.2D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.052936 1 P s 1 0.301462 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.434008D+00 - MO Center= 4.6D-17, 3.7D-17, -3.9D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.782156 1 P pz 5 -0.615962 1 P px - - Vector 4 Occ=1.000000D+00 E=-5.434008D+00 - MO Center= 5.3D-17, 9.1D-17, 3.3D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.805848 1 P py 5 0.500205 1 P px - 7 0.312718 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.434008D+00 - MO Center= -8.9D-18, -3.9D-17, 3.4D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.606444 1 P px 6 -0.584624 1 P py - 7 0.536496 1 P pz - - Vector 6 Occ=1.000000D+00 E=-6.050192D-01 - MO Center= -7.3D-15, -7.3D-15, -7.5D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.556557 1 P s 4 -0.497761 1 P s - 2 0.342396 1 P s - - Vector 7 Occ=0.000000D+00 E= 1.179543D-03 - MO Center= -8.2D-16, 5.1D-16, -8.1D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.480879 1 P px 12 -0.449962 1 P py - 8 -0.330360 1 P px 9 0.309121 1 P py - - Vector 8 Occ=0.000000D+00 E= 1.179543D-03 - MO Center= 8.0D-15, 8.7D-15, -7.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.490269 1 P py 11 0.451380 1 P px - 9 -0.336811 1 P py 8 -0.310095 1 P px - - Vector 9 Occ=0.000000D+00 E= 1.179543D-03 - MO Center= 1.3D-15, -8.5D-16, 9.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.657736 1 P pz 10 -0.451861 1 P pz - 7 0.184673 1 P pz - - Vector 10 Occ=0.000000D+00 E= 3.977452D-01 - MO Center= -3.8D-16, -6.8D-16, 7.7D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.045604 1 P pz 13 0.906501 1 P pz - 9 -0.699359 1 P py 12 -0.606319 1 P py - 7 -0.268303 1 P pz 8 -0.209651 1 P px - 11 -0.181760 1 P px 6 0.179456 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.977452D-01 - MO Center= -3.1D-16, 5.3D-16, 3.2D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.031469 1 P py 12 0.894247 1 P py - 10 0.599584 1 P pz 13 0.519818 1 P pz - 8 -0.450460 1 P px 11 -0.390533 1 P px - 6 -0.264676 1 P py 7 -0.153854 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.977452D-01 - MO Center= 1.4D-15, 2.0D-16, 4.7D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.174511 1 P px 11 1.018259 1 P px - 10 0.416599 1 P pz 13 0.361177 1 P pz - 5 -0.301380 1 P px 9 0.270763 1 P py - 12 0.234742 1 P py - - Vector 13 Occ=0.000000D+00 E= 4.566873D-01 - MO Center= -3.0D-15, -1.6D-15, -3.2D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.824915 1 P s 3 1.444471 1 P s - 14 -0.167882 1 P dxx 17 -0.167882 1 P dyy - 19 -0.167882 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 9.626159D-01 - MO Center= 4.1D-17, -2.7D-16, -1.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.599572 1 P dyz 15 -0.480749 1 P dxy - 16 -0.453064 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 9.626159D-01 - MO Center= 4.9D-16, 2.6D-16, -9.8D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.604333 1 P dxy 16 -0.539522 1 P dxz - 18 0.334078 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 9.626159D-01 - MO Center= 1.6D-16, 1.0D-16, 3.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.564099 1 P dxz 18 0.573153 1 P dyz - 15 0.401572 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 9.626159D-01 - MO Center= -1.7D-16, -8.3D-17, 1.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.989598 1 P dyy 19 -0.508838 1 P dzz - 14 -0.480760 1 P dxx 16 0.237371 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 9.626159D-01 - MO Center= -2.7D-16, -3.8D-17, 2.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.872480 1 P dxx 19 -0.850184 1 P dzz - 15 0.173263 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.706530D+00 - MO Center= -6.4D-17, -7.1D-17, -6.3D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.907630 1 P s 14 2.587837 1 P dxx - 17 2.587837 1 P dyy 19 2.587837 1 P dzz - 2 0.624477 1 P s 1 0.201935 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 4 5 6 9 8 7 11 - overlap 1.000 1.000 0.600 0.781 0.756 1.000 0.773 0.729 0.673 0.825 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 12 13 14 16 17 18 15 19 - overlap 0.874 0.833 1.000 0.879 0.854 0.635 0.773 0.751 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7502 (Exact = 3.7500) - - - Task times cpu: 2.5s wall: 2.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11-L Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 141.8 - Time prior to 1st pass: 141.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.5595424365 -3.41D+02 1.83D-02 5.67D-02 142.2 - 5.06D-03 2.11D-02 - d= 0,ls=0.0,diis 2 -340.5852071807 -2.57D-02 5.36D-03 2.65D-03 142.6 - 2.10D-03 6.09D-04 - d= 0,ls=0.0,diis 3 -340.5870140481 -1.81D-03 1.48D-03 1.22D-04 143.0 - 9.77D-04 7.18D-05 - d= 0,ls=0.0,diis 4 -340.5871542261 -1.40D-04 2.42D-04 2.40D-06 143.4 - 3.41D-04 5.97D-06 - d= 0,ls=0.0,diis 5 -340.5871604415 -6.22D-06 1.36D-05 1.49D-08 143.8 - 1.94D-05 2.36D-08 - d= 0,ls=0.0,diis 6 -340.5871604592 -1.77D-08 1.34D-07 3.82D-12 144.2 - 2.23D-07 9.53D-12 - - - Total DFT energy = -340.587160459173 - One electron energy = -471.775089857413 - Coulomb energy = 153.757736228669 - Exchange-Corr. energy = -22.569806830428 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990994 - - Total iterative time = 2.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-8.000538D+01 - MO Center= -1.6D-18, 1.0D-18, -9.4D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996841 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.640168D+00 - MO Center= -1.7D-17, 9.0D-17, 8.5D-17, r^2= 8.7D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.056122 1 P s 1 0.302855 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.465404D+00 - MO Center= -1.5D-17, -5.1D-17, -6.7D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.978691 1 P pz 5 -0.204787 1 P px - - Vector 4 Occ=1.000000D+00 E=-5.465404D+00 - MO Center= -2.3D-18, -7.9D-17, 2.3D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.969772 1 P py 5 -0.240629 1 P px - - Vector 5 Occ=1.000000D+00 E=-5.465404D+00 - MO Center= -3.9D-18, -5.8D-18, 8.9D-18, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.948715 1 P px 6 0.243551 1 P py - 7 0.201303 1 P pz - - Vector 6 Occ=1.000000D+00 E=-8.735088D-01 - MO Center= 8.2D-16, 6.7D-16, 8.6D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.485221 1 P s 3 0.463962 1 P s - 2 0.330194 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.205230D-01 - MO Center= -1.8D-16, -8.5D-16, 5.7D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.698966 1 P py 8 0.389884 1 P px - 12 -0.281500 1 P py 6 -0.235547 1 P py - 11 -0.157021 1 P px - - Vector 8 Occ=1.000000D+00 E=-4.205230D-01 - MO Center= 3.0D-16, 4.8D-16, -7.2D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.793807 1 P pz 13 -0.319696 1 P pz - 7 -0.267507 1 P pz - - Vector 9 Occ=1.000000D+00 E=-4.205230D-01 - MO Center= 6.3D-17, 1.2D-16, 2.4D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.700497 1 P px 9 -0.380246 1 P py - 11 -0.282117 1 P px 5 -0.236063 1 P px - 12 0.153140 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.744735D-01 - MO Center= 4.1D-16, 4.2D-15, 2.0D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.245637 1 P py 9 1.087287 1 P py - 6 -0.256634 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.744735D-01 - MO Center= 4.7D-15, -3.9D-16, 3.2D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.042020 1 P px 8 0.909554 1 P px - 13 0.682623 1 P pz 10 0.595845 1 P pz - 5 -0.214683 1 P px - - Vector 12 Occ=0.000000D+00 E= 3.744735D-01 - MO Center= -1.6D-15, 9.7D-17, 2.7D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.046275 1 P pz 10 0.913268 1 P pz - 11 -0.684103 1 P px 8 -0.597137 1 P px - 7 -0.215560 1 P pz - - Vector 13 Occ=0.000000D+00 E= 4.616348D-01 - MO Center= -3.1D-15, -3.5D-15, -5.6D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.828189 1 P s 3 1.387706 1 P s - 14 -0.190802 1 P dxx 17 -0.190802 1 P dyy - 19 -0.190802 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.673022D-01 - MO Center= 6.5D-17, -1.4D-16, -3.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.690667 1 P dyz 15 -0.343415 1 P dxy - 16 0.151548 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 8.673022D-01 - MO Center= -1.5D-16, -2.1D-16, -4.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.524800 1 P dxz 15 0.820876 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 8.673022D-01 - MO Center= -1.0D-16, -4.0D-17, -6.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.252434 1 P dxy 16 -0.670816 1 P dxz - 17 0.541349 1 P dyy 18 0.314622 1 P dyz - 19 -0.299196 1 P dzz 14 -0.242152 1 P dxx - - Vector 17 Occ=0.000000D+00 E= 8.673022D-01 - MO Center= -4.6D-16, -1.3D-16, -3.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.965381 1 P dxx 19 -0.512894 1 P dzz - 17 -0.452486 1 P dyy 15 0.376612 1 P dxy - 16 -0.210395 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 8.673022D-01 - MO Center= 1.7D-16, -2.9D-16, -1.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.804495 1 P dzz 15 0.705551 1 P dxy - 17 -0.708602 1 P dyy 16 -0.397190 1 P dxz - 18 0.165490 1 P dyz - - Vector 19 Occ=0.000000D+00 E= 3.714632D+00 - MO Center= -1.6D-17, -1.2D-17, -7.6D-18, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.928602 1 P s 14 2.585324 1 P dxx - 17 2.585324 1 P dyy 19 2.585324 1 P dzz - 2 0.626411 1 P s 1 0.202779 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.998299D+01 - MO Center= 1.7D-18, -1.5D-18, -8.7D-20, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996923 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.619693D+00 - MO Center= 5.5D-17, -7.4D-18, 6.9D-17, r^2= 8.7D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.056203 1 P s 1 0.302655 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.426386D+00 - MO Center= -1.0D-17, -2.0D-17, -1.4D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.891362 1 P py 7 -0.450863 1 P pz - - Vector 4 Occ=1.000000D+00 E=-5.426386D+00 - MO Center= 2.8D-17, -2.4D-17, -2.0D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.799520 1 P pz 5 -0.430206 1 P px - 6 0.417394 1 P py - - Vector 5 Occ=1.000000D+00 E=-5.426386D+00 - MO Center= -7.8D-17, -1.9D-17, -6.4D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.901513 1 P px 7 0.394990 1 P pz - 6 0.172581 1 P py - - Vector 6 Occ=1.000000D+00 E=-6.118236D-01 - MO Center= -2.1D-15, -1.8D-15, -2.0D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.508371 1 P s 4 -0.473503 1 P s - 2 0.331781 1 P s - - Vector 7 Occ=0.000000D+00 E= 2.425433D-02 - MO Center= -4.2D-16, 1.8D-15, 3.7D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -0.572331 1 P py 9 0.521474 1 P py - 6 -0.200127 1 P py - - Vector 8 Occ=0.000000D+00 E= 2.425433D-02 - MO Center= 2.5D-15, 1.2D-16, 8.1D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 -0.562129 1 P px 8 0.512179 1 P px - 5 -0.196560 1 P px 13 -0.187030 1 P pz - 10 0.170411 1 P pz - - Vector 9 Occ=0.000000D+00 E= 2.425433D-02 - MO Center= -2.2D-16, -3.2D-16, 9.1D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 -0.547004 1 P pz 10 0.498398 1 P pz - 7 -0.191271 1 P pz 11 0.172187 1 P px - 8 -0.156887 1 P px 12 0.152993 1 P py - - Vector 10 Occ=0.000000D+00 E= 4.337300D-01 - MO Center= -1.6D-16, 1.1D-15, 1.0D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.228295 1 P py 12 1.133686 1 P py - 6 -0.309401 1 P py 10 0.172607 1 P pz - 13 0.159312 1 P pz - - Vector 11 Occ=0.000000D+00 E= 4.337300D-01 - MO Center= 3.7D-16, -4.9D-17, -1.5D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.966020 1 P px 11 0.891613 1 P px - 10 -0.763771 1 P pz 13 -0.704942 1 P pz - 5 -0.243335 1 P px 7 0.192390 1 P pz - 9 0.165783 1 P py 12 0.153013 1 P py - - Vector 12 Occ=0.000000D+00 E= 4.337300D-01 - MO Center= 7.0D-16, -1.5D-16, 1.1D-15, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.964825 1 P pz 13 0.890509 1 P pz - 8 0.778014 1 P px 11 0.718088 1 P px - 7 -0.243034 1 P pz 5 -0.195977 1 P px - - Vector 13 Occ=0.000000D+00 E= 5.250558D-01 - MO Center= -1.3D-15, -9.1D-16, -9.5D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.831215 1 P s 3 1.379862 1 P s - 14 -0.192506 1 P dxx 17 -0.192506 1 P dyy - 19 -0.192506 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 9.928932D-01 - MO Center= 3.0D-16, 6.7D-16, 1.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.583220 1 P dyz 16 0.698145 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 9.928932D-01 - MO Center= 7.3D-17, 1.1D-16, -4.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.393051 1 P dxz 15 0.814880 1 P dxy - 18 -0.625652 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 9.928932D-01 - MO Center= 6.6D-17, -2.3D-16, 1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.440381 1 P dxy 16 -0.685417 1 P dxz - 18 0.313557 1 P dyz 17 -0.305075 1 P dyy - 14 0.292157 1 P dxx - - Vector 17 Occ=0.000000D+00 E= 9.928932D-01 - MO Center= -1.7D-16, -1.2D-16, -7.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.912225 1 P dyy 19 -0.740549 1 P dzz - 15 0.338925 1 P dxy 16 -0.249165 1 P dxz - 14 -0.171676 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 9.928932D-01 - MO Center= -4.0D-17, 1.3D-16, -4.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.940077 1 P dxx 19 -0.671225 1 P dzz - 15 -0.382167 1 P dxy 17 -0.268852 1 P dyy - 16 0.200306 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.743418D+00 - MO Center= -2.1D-17, -3.2D-17, -2.0D-17, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.926911 1 P s 14 2.585576 1 P dxx - 17 2.585576 1 P dyy 19 2.585576 1 P dzz - 2 0.625586 1 P s 1 0.202600 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 7 9 8 10 - overlap 1.000 1.000 0.867 0.876 0.978 1.000 0.773 0.903 0.738 0.961 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 11 13 14 15 17 18 17 19 - overlap 0.928 0.915 1.000 0.926 0.924 0.708 0.853 0.701 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7501 (Exact = 3.7500) - - - Task times cpu: 2.5s wall: 2.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B95 Correlation (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.4708298) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 144.3 - Time prior to 1st pass: 144.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.2332773516 -3.41D+02 1.77D-02 2.89D-02 144.8 - 3.85D-03 1.70D-03 - d= 0,ls=0.0,diis 2 -341.2535308064 -2.03D-02 3.19D-03 1.01D-03 145.2 - 3.29D-03 1.14D-03 - d= 0,ls=0.0,diis 3 -341.2545428602 -1.01D-03 1.30D-03 7.36D-05 145.6 - 1.65D-03 1.25D-04 - d= 0,ls=0.0,diis 4 -341.2547031324 -1.60D-04 2.47D-04 2.08D-06 146.1 - 4.32D-04 6.59D-06 - d= 0,ls=0.0,diis 5 -341.2547098370 -6.70D-06 3.15D-05 6.87D-08 146.5 - 3.02D-05 2.84D-08 - d= 0,ls=0.0,diis 6 -341.2547098892 -5.22D-08 2.87D-06 5.84D-10 147.0 - 6.35D-07 4.91D-11 - - - Total DFT energy = -341.254709889194 - One electron energy = -471.658232432955 - Coulomb energy = 153.611381469147 - Exchange-Corr. energy = -23.207858925385 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990378 - - Total iterative time = 2.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.999044D+01 - MO Center= 9.8D-16, 6.8D-19, -1.6D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996953 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.548983D+00 - MO Center= 1.2D-12, 1.3D-17, 1.5D-17, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050983 1 P s 1 0.300755 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.455091D+00 - MO Center= -1.1D-12, -8.2D-16, -3.5D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.998710 1 P px - - Vector 4 Occ=1.000000D+00 E=-5.455091D+00 - MO Center= 3.2D-14, 2.5D-16, 5.4D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.940543 1 P pz 6 0.335857 1 P py - - Vector 5 Occ=1.000000D+00 E=-5.455091D+00 - MO Center= 3.2D-14, 6.2D-16, -2.2D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.940543 1 P py 7 -0.335857 1 P pz - - Vector 6 Occ=1.000000D+00 E=-8.481546D-01 - MO Center= 3.8D-11, -9.8D-17, 7.0D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.569922 1 P s 4 -0.451606 1 P s - 2 0.344994 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.062448D-01 - MO Center= -3.2D-11, 5.6D-16, 2.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.794440 1 P px 11 -0.334027 1 P px - 5 -0.270924 1 P px - - Vector 8 Occ=1.000000D+00 E=-4.062448D-01 - MO Center= 7.5D-12, 1.4D-16, 1.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.696745 1 P py 10 0.381681 1 P pz - 12 -0.292950 1 P py 6 -0.237608 1 P py - 13 -0.160480 1 P pz - - Vector 9 Occ=1.000000D+00 E=-4.062448D-01 - MO Center= 7.5D-12, -8.4D-18, -3.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.696745 1 P pz 9 -0.381681 1 P py - 13 -0.292950 1 P pz 7 -0.237608 1 P pz - 12 0.160480 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.381050D-01 - MO Center= 3.2D-12, -3.1D-15, -2.1D-17, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.244071 1 P py 9 1.094936 1 P py - 6 -0.261495 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.381050D-01 - MO Center= 3.2D-12, -6.8D-17, -3.1D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.244071 1 P pz 10 1.094936 1 P pz - 7 -0.261495 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.381050D-01 - MO Center= 4.1D-11, -1.6D-16, -3.4D-17, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.247409 1 P px 8 1.097874 1 P px - 5 -0.262197 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.953063D-01 - MO Center= -3.3D-11, 3.5D-15, 3.6D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.836918 1 P s 3 1.447984 1 P s - 14 -0.159464 1 P dxx 17 -0.159464 1 P dyy - 19 -0.159464 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.136864D-01 - MO Center= -1.4D-11, -9.1D-16, 2.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.000000 1 P dxx 17 -0.500108 1 P dyy - 19 -0.499892 1 P dzz - - Vector 15 Occ=0.000000D+00 E= 8.136864D-01 - MO Center= -1.1D-11, -5.7D-16, -3.0D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.636783 1 P dxz 15 0.566515 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 8.136864D-01 - MO Center= -1.1D-11, 8.4D-16, -3.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.636783 1 P dxy 16 -0.566515 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 8.136864D-01 - MO Center= -3.6D-19, 1.9D-15, 3.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.726491 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 8.136864D-01 - MO Center= -9.4D-19, -6.1D-16, 2.7D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.863181 1 P dyy 19 -0.863309 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.539216D+00 - MO Center= 1.7D-13, -1.1D-17, -2.9D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.905663 1 P s 14 2.588255 1 P dxx - 17 2.588255 1 P dyy 19 2.588255 1 P dzz - 2 0.626719 1 P s 1 0.202303 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.996845D+01 - MO Center= 8.8D-16, -1.4D-18, -3.6D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997034 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.528495D+00 - MO Center= 7.2D-13, 6.4D-18, 2.5D-16, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050943 1 P s 1 0.300513 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.416166D+00 - MO Center= 1.5D-14, 8.3D-17, -1.7D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.871368 1 P pz 6 -0.486369 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.416166D+00 - MO Center= 1.5D-14, 9.1D-17, 1.1D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.871368 1 P py 7 0.486369 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.416166D+00 - MO Center= -6.1D-13, -2.0D-16, -1.4D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.997916 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.063625D-01 - MO Center= -5.0D-11, -1.3D-16, -1.2D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.573600 1 P s 4 -0.490826 1 P s - 2 0.345734 1 P s - - Vector 7 Occ=0.000000D+00 E= 2.444370D-03 - MO Center= 1.6D-12, 2.8D-16, 1.9D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.531585 1 P py 9 -0.407053 1 P py - 13 0.355780 1 P pz 10 -0.272433 1 P pz - 6 0.163279 1 P py - - Vector 8 Occ=0.000000D+00 E= 2.444370D-03 - MO Center= 1.6D-12, -1.0D-16, 1.9D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.531585 1 P pz 10 -0.407053 1 P pz - 12 -0.355780 1 P py 9 0.272433 1 P py - 7 0.163279 1 P pz - - Vector 9 Occ=0.000000D+00 E= 2.444370D-03 - MO Center= 7.0D-11, -1.6D-16, -3.2D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.639658 1 P px 8 -0.489808 1 P px - 5 0.196474 1 P px - - Vector 10 Occ=0.000000D+00 E= 4.118639D-01 - MO Center= 2.2D-12, 6.9D-16, -5.7D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.248016 1 P pz 13 1.108027 1 P pz - 7 -0.320255 1 P pz 9 -0.197421 1 P py - 12 -0.175277 1 P py - - Vector 11 Occ=0.000000D+00 E= 4.118639D-01 - MO Center= 2.2D-12, -1.7D-15, -4.3D-16, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.248016 1 P py 12 1.108027 1 P py - 6 -0.320255 1 P py 10 0.197421 1 P pz - 13 0.175277 1 P pz - - Vector 12 Occ=0.000000D+00 E= 4.118639D-01 - MO Center= 8.2D-11, -2.9D-15, 3.2D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.263535 1 P px 11 1.121804 1 P px - 5 -0.324237 1 P px - - Vector 13 Occ=0.000000D+00 E= 4.310250D-01 - MO Center= -9.6D-11, 4.0D-15, 2.6D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.826753 1 P s 3 1.425722 1 P s - 14 -0.175104 1 P dxx 17 -0.175104 1 P dyy - 19 -0.175104 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 9.390260D-01 - MO Center= -5.5D-20, 7.9D-16, 3.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.729593 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 9.390260D-01 - MO Center= -7.9D-20, -1.1D-16, -1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.864849 1 P dyy 19 -0.864744 1 P dzz - - Vector 16 Occ=0.000000D+00 E= 9.390260D-01 - MO Center= -3.9D-12, -2.0D-15, -2.0D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.370028 1 P dxz 15 1.059725 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 9.390260D-01 - MO Center= -3.9D-12, 6.5D-16, 2.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.370030 1 P dxy 16 -1.059726 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 9.390260D-01 - MO Center= -5.2D-12, 1.0D-15, 2.6D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.999999 1 P dxx 17 -0.499908 1 P dyy - 19 -0.500091 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.585507D+00 - MO Center= -3.9D-13, 5.4D-18, 9.3D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.910813 1 P s 14 2.587459 1 P dxx - 17 2.587459 1 P dyy 19 2.587459 1 P dzz - 2 0.626103 1 P s 1 0.202506 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 9 7 8 11 - overlap 1.000 1.000 1.000 0.753 0.753 1.000 0.967 0.963 0.963 0.964 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 12 13 18 16 17 14 15 19 - overlap 0.964 0.967 1.000 1.000 0.948 0.948 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 2.8s wall: 2.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PW6B95 Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 147.1 - Time prior to 1st pass: 147.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.2470369923 -3.41D+02 1.77D-02 2.89D-02 147.5 - 3.88D-03 1.69D-03 - d= 0,ls=0.0,diis 2 -341.2673539604 -2.03D-02 3.19D-03 1.00D-03 148.0 - 3.31D-03 1.15D-03 - d= 0,ls=0.0,diis 3 -341.2683720307 -1.02D-03 1.31D-03 7.41D-05 148.4 - 1.65D-03 1.25D-04 - d= 0,ls=0.0,diis 4 -341.2685325489 -1.61D-04 2.44D-04 2.04D-06 148.8 - 4.25D-04 6.35D-06 - d= 0,ls=0.0,diis 5 -341.2685389772 -6.43D-06 3.11D-05 6.69D-08 149.3 - 2.95D-05 2.73D-08 - d= 0,ls=0.0,diis 6 -341.2685390273 -5.01D-08 2.83D-06 5.66D-10 149.7 - 6.15D-07 4.69D-11 - - - Total DFT energy = -341.268539027326 - One electron energy = -471.660841271500 - Coulomb energy = 153.614155226488 - Exchange-Corr. energy = -23.221852982313 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990392 - - Total iterative time = 2.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.999160D+01 - MO Center= 9.1D-16, -3.1D-18, 4.3D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996955 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.549162D+00 - MO Center= 1.1D-12, 1.8D-18, -1.9D-16, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050966 1 P s 1 0.300746 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.455522D+00 - MO Center= -1.0D-12, 2.8D-16, -1.7D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.998707 1 P px - - Vector 4 Occ=1.000000D+00 E=-5.455522D+00 - MO Center= 3.0D-14, -1.7D-16, -8.8D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.915571 1 P py 7 0.398931 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.455522D+00 - MO Center= 3.0D-14, -1.4D-16, 3.9D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.915571 1 P pz 6 -0.398931 1 P py - - Vector 6 Occ=1.000000D+00 E=-8.483982D-01 - MO Center= 3.6D-11, 1.8D-16, 3.2D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.571004 1 P s 4 -0.451265 1 P s - 2 0.345097 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.065056D-01 - MO Center= -3.0D-11, 3.9D-16, 4.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.794640 1 P px 11 -0.333799 1 P px - 5 -0.270975 1 P px - - Vector 8 Occ=1.000000D+00 E=-4.065056D-01 - MO Center= 7.0D-12, 1.5D-16, 9.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.637823 1 P py 10 -0.473956 1 P pz - 12 -0.267926 1 P py 6 -0.217500 1 P py - 13 0.199091 1 P pz 7 0.161621 1 P pz - - Vector 9 Occ=1.000000D+00 E=-4.065056D-01 - MO Center= 7.0D-12, -4.8D-16, -4.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.637823 1 P pz 9 0.473956 1 P py - 13 -0.267926 1 P pz 7 -0.217500 1 P pz - 12 -0.199091 1 P py 6 -0.161621 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.377092D-01 - MO Center= 3.0D-12, -5.9D-16, -1.4D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.238624 1 P py 9 1.089945 1 P py - 6 -0.260295 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.377092D-01 - MO Center= 3.0D-12, -6.6D-17, 5.3D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.238624 1 P pz 10 1.089945 1 P pz - 7 -0.260295 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.377092D-01 - MO Center= 4.2D-11, -1.4D-16, -1.1D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.247470 1 P px 8 1.097729 1 P px - 5 -0.262154 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.947100D-01 - MO Center= -3.5D-11, 7.6D-16, -4.7D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.837002 1 P s 3 1.448467 1 P s - 14 -0.159200 1 P dxx 17 -0.159200 1 P dyy - 19 -0.159200 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.131635D-01 - MO Center= -1.3D-11, -4.1D-16, 1.3D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.000000 1 P dxx 17 -0.500066 1 P dyy - 19 -0.499934 1 P dzz - - Vector 15 Occ=0.000000D+00 E= 8.131635D-01 - MO Center= -1.0D-11, 3.7D-16, -8.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.294457 1 P dxy 16 1.150818 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 8.131635D-01 - MO Center= -1.0D-11, -9.9D-16, -1.7D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.294457 1 P dxz 15 -1.150818 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 8.131635D-01 - MO Center= -1.1D-19, 9.7D-16, -2.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.731997 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 8.131635D-01 - MO Center= -4.6D-19, 7.1D-16, 1.8D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.865960 1 P dyy 19 -0.866037 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.537569D+00 - MO Center= 1.8D-13, -2.1D-19, 6.0D-18, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.905443 1 P s 14 2.588276 1 P dxx - 17 2.588276 1 P dyy 19 2.588276 1 P dzz - 2 0.626692 1 P s 1 0.202290 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.996960D+01 - MO Center= 8.2D-16, -3.8D-18, -1.2D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997036 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.528704D+00 - MO Center= 6.6D-13, 4.4D-17, -2.0D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050919 1 P s 1 0.300502 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.416626D+00 - MO Center= 1.5D-14, 1.1D-16, 9.3D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.951780 1 P py 7 0.299898 1 P pz - - Vector 4 Occ=1.000000D+00 E=-5.416626D+00 - MO Center= 1.5D-14, -2.4D-16, 6.5D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.951779 1 P pz 6 -0.299899 1 P py - - Vector 5 Occ=1.000000D+00 E=-5.416626D+00 - MO Center= -5.6D-13, 1.8D-17, -7.0D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.997909 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.068884D-01 - MO Center= -4.6D-11, -8.7D-17, -9.6D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.574135 1 P s 4 -0.491351 1 P s - 2 0.345838 1 P s - - Vector 7 Occ=0.000000D+00 E= 1.356814D-03 - MO Center= 1.5D-12, 2.2D-16, 3.0D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.536727 1 P pz 10 -0.407986 1 P pz - 12 0.351450 1 P py 9 -0.267150 1 P py - 7 0.163918 1 P pz - - Vector 8 Occ=0.000000D+00 E= 1.356814D-03 - MO Center= 1.5D-12, -3.9D-17, 3.6D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.536727 1 P py 9 -0.407986 1 P py - 13 -0.351450 1 P pz 10 0.267150 1 P pz - 6 0.163918 1 P py - - Vector 9 Occ=0.000000D+00 E= 1.356814D-03 - MO Center= 6.5D-11, -1.1D-16, -2.8D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.641555 1 P px 8 -0.487669 1 P px - 5 0.195933 1 P px - - Vector 10 Occ=0.000000D+00 E= 4.104199D-01 - MO Center= 2.0D-12, -2.2D-15, -3.4D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.093704 1 P pz 13 0.969450 1 P pz - 9 0.634368 1 P py 12 0.562299 1 P py - 7 -0.280773 1 P pz 6 -0.162853 1 P py - - Vector 11 Occ=0.000000D+00 E= 4.104199D-01 - MO Center= 2.0D-12, 2.7D-16, -4.6D-16, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.093704 1 P py 12 0.969450 1 P py - 10 -0.634368 1 P pz 13 -0.562299 1 P pz - 6 -0.280773 1 P py 7 0.162853 1 P pz - - Vector 12 Occ=0.000000D+00 E= 4.104199D-01 - MO Center= 8.2D-11, -1.8D-15, 1.4D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.264362 1 P px 11 1.120720 1 P px - 5 -0.324584 1 P px - - Vector 13 Occ=0.000000D+00 E= 4.289954D-01 - MO Center= -9.6D-11, 3.4D-15, 2.4D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.826610 1 P s 3 1.425557 1 P s - 14 -0.175254 1 P dxx 17 -0.175254 1 P dyy - 19 -0.175254 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 9.381700D-01 - MO Center= -3.4D-20, 1.4D-16, 1.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.729054 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 9.381700D-01 - MO Center= -1.5D-19, 6.9D-16, -4.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.864616 1 P dyy 19 -0.864438 1 P dzz - - Vector 16 Occ=0.000000D+00 E= 9.381700D-01 - MO Center= -3.5D-12, 2.3D-17, 1.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.674738 1 P dxz 15 0.441874 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 9.381700D-01 - MO Center= -3.5D-12, 6.6D-16, 1.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.674738 1 P dxy 16 -0.441874 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 9.381700D-01 - MO Center= -4.7D-12, -5.6D-16, 2.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.000000 1 P dxx 17 -0.499849 1 P dyy - 19 -0.500151 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.583761D+00 - MO Center= -3.6D-13, 6.9D-18, -8.2D-18, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.910804 1 P s 14 2.587453 1 P dxx - 17 2.587453 1 P dyy 19 2.587453 1 P dzz - 2 0.626081 1 P s 1 0.202505 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 9 8 7 11 - overlap 1.000 1.000 1.000 0.994 0.994 1.000 0.967 0.965 0.965 0.773 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 12 13 18 16 17 14 15 19 - overlap 0.773 0.967 1.000 1.000 0.833 0.833 0.999 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 2.8s wall: 2.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PWB6K Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 149.8 - Time prior to 1st pass: 149.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.2173870101 -3.41D+02 1.76D-02 2.89D-02 150.3 - 3.83D-03 1.71D-03 - d= 0,ls=0.0,diis 2 -341.2375654516 -2.02D-02 3.20D-03 1.01D-03 150.8 - 3.28D-03 1.13D-03 - d= 0,ls=0.0,diis 3 -341.2385761244 -1.01D-03 1.29D-03 7.32D-05 151.2 - 1.64D-03 1.25D-04 - d= 0,ls=0.0,diis 4 -341.2387361151 -1.60D-04 2.51D-04 2.12D-06 151.7 - 4.39D-04 6.80D-06 - d= 0,ls=0.0,diis 5 -341.2387430637 -6.95D-06 3.18D-05 7.02D-08 152.1 - 3.08D-05 2.94D-08 - d= 0,ls=0.0,diis 6 -341.2387431177 -5.40D-08 2.92D-06 6.02D-10 152.5 - 6.48D-07 5.06D-11 - - - Total DFT energy = -341.238743117658 - One electron energy = -471.653959856041 - Coulomb energy = 153.606862599470 - Exchange-Corr. energy = -23.191645861087 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990364 - - Total iterative time = 2.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.998953D+01 - MO Center= 8.1D-16, 1.8D-19, 8.6D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996951 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.549017D+00 - MO Center= 1.0D-12, 3.5D-17, -6.5D-17, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.051027 1 P s 1 0.300775 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.454560D+00 - MO Center= -9.3D-13, 7.5D-16, 4.5D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.998716 1 P px - - Vector 4 Occ=1.000000D+00 E=-5.454560D+00 - MO Center= 2.6D-14, -7.8D-16, 1.1D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.998428 1 P py - - Vector 5 Occ=1.000000D+00 E=-5.454560D+00 - MO Center= 2.6D-14, -3.0D-17, -3.3D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.998428 1 P pz - - Vector 6 Occ=1.000000D+00 E=-8.479698D-01 - MO Center= 3.1D-11, -8.5D-17, 1.3D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.568000 1 P s 4 -0.452087 1 P s - 2 0.344798 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.059462D-01 - MO Center= -2.6D-11, 1.1D-16, 2.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.794219 1 P px 11 -0.334278 1 P px - 5 -0.270863 1 P px - - Vector 8 Occ=1.000000D+00 E=-4.059462D-01 - MO Center= 6.2D-12, 1.5D-16, -7.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.628673 1 P py 10 -0.485339 1 P pz - 12 -0.264602 1 P py 6 -0.214405 1 P py - 13 0.204274 1 P pz 7 0.165522 1 P pz - - Vector 9 Occ=1.000000D+00 E=-4.059462D-01 - MO Center= 6.2D-12, -2.7D-16, -2.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.628673 1 P pz 9 0.485339 1 P py - 13 -0.264602 1 P pz 7 -0.214405 1 P pz - 12 -0.204274 1 P py 6 -0.165522 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.387599D-01 - MO Center= 2.6D-12, 5.3D-16, -2.2D-17, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.247065 1 P py 9 1.097791 1 P py - 6 -0.262177 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.387599D-01 - MO Center= 2.6D-12, -6.4D-17, 4.9D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.247065 1 P pz 10 1.097791 1 P pz - 7 -0.262177 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.387599D-01 - MO Center= 3.2D-11, -1.4D-16, -3.1D-17, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.247342 1 P px 8 1.098034 1 P px - 5 -0.262236 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.963538D-01 - MO Center= -2.5D-11, -5.9D-16, -5.2D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.836799 1 P s 3 1.447002 1 P s - 14 -0.159968 1 P dxx 17 -0.159968 1 P dyy - 19 -0.159968 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.145600D-01 - MO Center= -1.2D-11, -2.5D-16, 1.0D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.000000 1 P dxx 17 -0.500273 1 P dyy - 19 -0.499727 1 P dzz - - Vector 15 Occ=0.000000D+00 E= 8.145600D-01 - MO Center= -8.8D-12, -7.2D-16, 4.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.701057 1 P dxz 15 0.326196 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 8.145600D-01 - MO Center= -8.8D-12, 1.0D-15, -1.3D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.701057 1 P dxy 16 -0.326196 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 8.145600D-01 - MO Center= -1.4D-18, 1.6D-17, -1.6D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.859402 1 P dyy 19 -0.859712 1 P dzz - 18 -0.211298 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 8.145600D-01 - MO Center= -2.4D-19, 3.3D-16, 1.3D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.719114 1 P dyz - - Vector 19 Occ=0.000000D+00 E= 3.542433D+00 - MO Center= 1.5D-13, 1.5D-17, -2.7D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.906083 1 P s 14 2.588214 1 P dxx - 17 2.588214 1 P dyy 19 2.588214 1 P dzz - 2 0.626757 1 P s 1 0.202323 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.996755D+01 - MO Center= 7.3D-16, -5.1D-18, -1.3D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997032 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.528558D+00 - MO Center= 5.9D-13, 2.3D-17, 5.9D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050974 1 P s 1 0.300528 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.415671D+00 - MO Center= 1.2D-14, 4.9D-17, -7.5D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.749971 1 P pz 6 0.658319 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.415671D+00 - MO Center= 1.2D-14, -4.0D-16, 3.3D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.749971 1 P py 7 -0.658318 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.415671D+00 - MO Center= -5.1D-13, 3.6D-16, -3.4D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.997918 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.056262D-01 - MO Center= -4.1D-11, -1.9D-17, -1.3D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.573190 1 P s 4 -0.490729 1 P s - 2 0.345671 1 P s - - Vector 7 Occ=0.000000D+00 E= 3.572962D-03 - MO Center= 1.3D-12, -2.5D-16, 1.0D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.587967 1 P py 9 -0.451717 1 P py - 13 -0.249724 1 P pz 10 0.191855 1 P pz - 6 0.181068 1 P py - - Vector 8 Occ=0.000000D+00 E= 3.572962D-03 - MO Center= 1.3D-12, 6.4D-17, 1.8D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.587967 1 P pz 10 -0.451717 1 P pz - 12 0.249724 1 P py 9 -0.191855 1 P py - 7 0.181068 1 P pz - - Vector 9 Occ=0.000000D+00 E= 3.572962D-03 - MO Center= 5.7D-11, 2.4D-16, -1.4D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.638802 1 P px 8 -0.490772 1 P px - 5 0.196723 1 P px - - Vector 10 Occ=0.000000D+00 E= 4.133239D-01 - MO Center= 1.9D-12, -4.1D-16, -4.7D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.251158 1 P pz 13 1.111628 1 P pz - 7 -0.321001 1 P pz 9 0.173720 1 P py - 12 0.154347 1 P py - - Vector 11 Occ=0.000000D+00 E= 4.133239D-01 - MO Center= 1.9D-12, -1.5D-15, 8.4D-17, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.251158 1 P py 12 1.111628 1 P py - 6 -0.321001 1 P py 10 -0.173720 1 P pz - 13 -0.154347 1 P pz - - Vector 12 Occ=0.000000D+00 E= 4.133239D-01 - MO Center= 6.4D-11, -5.0D-16, 1.7D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.263161 1 P px 11 1.122292 1 P px - 5 -0.324080 1 P px - - Vector 13 Occ=0.000000D+00 E= 4.330239D-01 - MO Center= -7.5D-11, 3.0D-15, 2.7D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.826780 1 P s 3 1.425956 1 P s - 14 -0.174987 1 P dxx 17 -0.174987 1 P dyy - 19 -0.174987 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 9.406751D-01 - MO Center= -5.4D-20, 1.3D-16, 4.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.732049 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 9.406751D-01 - MO Center= -5.4D-19, -8.6D-16, -7.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.866179 1 P dyy 19 -0.865870 1 P dzz - - Vector 16 Occ=0.000000D+00 E= 9.406751D-01 - MO Center= -3.2D-12, 3.9D-16, -6.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.654879 1 P dxz 15 -0.511247 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 9.406751D-01 - MO Center= -3.2D-12, -1.5D-16, -3.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.654880 1 P dxy 16 0.511247 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 9.406751D-01 - MO Center= -4.3D-12, 8.4D-17, 1.2D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.000000 1 P dxx 17 -0.499732 1 P dyy - 19 -0.500267 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.588264D+00 - MO Center= -3.2D-13, -1.7D-17, -2.1D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.910792 1 P s 14 2.587464 1 P dxx - 17 2.587464 1 P dyy 19 2.587464 1 P dzz - 2 0.626086 1 P s 1 0.202499 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 9 7 8 11 - overlap 1.000 1.000 1.000 0.767 0.767 1.000 0.968 0.936 0.936 0.955 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 12 13 18 16 17 15 14 19 - overlap 0.955 0.968 1.000 1.000 0.883 0.883 0.992 0.992 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 2.8s wall: 2.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VS98 Correlation (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 152.6 - Time prior to 1st pass: 152.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.3196907363 -3.41D+02 1.87D-02 4.22D-02 153.0 - 5.50D-03 4.54D-03 - d= 0,ls=0.0,diis 2 -341.3412497524 -2.16D-02 2.83D-03 1.02D-03 153.5 - 2.99D-03 9.96D-04 - d= 0,ls=0.0,diis 3 -341.3420026269 -7.53D-04 8.95D-04 4.50D-05 153.9 - 1.28D-03 8.48D-05 - d= 0,ls=0.0,diis 4 -341.3420978390 -9.52D-05 2.24D-04 1.93D-06 154.3 - 4.04D-04 5.41D-06 - d= 0,ls=0.0,diis 5 -341.3421030399 -5.20D-06 2.36D-05 4.42D-08 154.7 - 3.06D-05 3.28D-08 - d= 0,ls=0.0,diis 6 -341.3421030722 -3.23D-08 2.90D-06 6.62D-10 155.1 - 6.03D-07 2.72D-11 - - - Total DFT energy = -341.342103072183 - One electron energy = -471.683999761385 - Coulomb energy = 153.645545948550 - Exchange-Corr. energy = -23.303649259348 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990127 - - Total iterative time = 2.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.998499D+01 - MO Center= -1.3D-18, 3.7D-18, 7.0D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997082 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.545037D+00 - MO Center= -5.1D-17, 5.2D-17, 1.2D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.054371 1 P s 1 0.301646 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.433561D+00 - MO Center= 5.9D-17, -5.8D-17, -6.9D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.804685 1 P px 6 -0.547955 1 P py - 7 -0.227873 1 P pz - - Vector 4 Occ=1.000000D+00 E=-5.433561D+00 - MO Center= -3.5D-17, -3.0D-17, 6.0D-18, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.716454 1 P py 7 -0.624177 1 P pz - 5 0.311118 1 P px - - Vector 5 Occ=1.000000D+00 E=-5.433561D+00 - MO Center= -4.8D-17, -4.0D-17, -9.6D-18, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.747111 1 P pz 5 0.505358 1 P px - 6 0.431435 1 P py - - Vector 6 Occ=1.000000D+00 E=-8.542086D-01 - MO Center= -1.0D-16, -1.9D-16, -2.5D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.517004 1 P s 4 -0.449856 1 P s - 2 0.335411 1 P s - - Vector 7 Occ=1.000000D+00 E=-4.089257D-01 - MO Center= 1.4D-16, 1.1D-16, -1.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.713438 1 P px 11 -0.304957 1 P px - 10 0.272733 1 P pz 5 -0.241637 1 P px - 9 0.205258 1 P py - - Vector 8 Occ=1.000000D+00 E=-4.089257D-01 - MO Center= -1.6D-16, 2.5D-16, 1.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.638067 1 P py 10 0.344826 1 P pz - 8 -0.315394 1 P px 12 -0.272740 1 P py - 6 -0.216110 1 P py - - Vector 9 Occ=1.000000D+00 E=-4.089257D-01 - MO Center= 3.2D-17, -1.1D-16, -2.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.657434 1 P pz 9 -0.419818 1 P py - 13 -0.281018 1 P pz 7 -0.222669 1 P pz - 12 0.179450 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.148407D-01 - MO Center= -2.0D-16, 4.7D-17, -8.1D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.244979 1 P px 8 1.099259 1 P px - 5 -0.260711 1 P px - - Vector 11 Occ=0.000000D+00 E= 3.148407D-01 - MO Center= -1.5D-16, -7.3D-16, 1.0D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.239094 1 P py 9 1.094062 1 P py - 6 -0.259478 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.148407D-01 - MO Center= -4.3D-17, -3.1D-17, -4.4D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.240427 1 P pz 10 1.095240 1 P pz - 7 -0.259757 1 P pz - - Vector 13 Occ=0.000000D+00 E= 4.071685D-01 - MO Center= 6.3D-17, 5.9D-16, -2.6D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.837222 1 P s 3 1.383885 1 P s - 14 -0.187184 1 P dxx 17 -0.187184 1 P dyy - 19 -0.187184 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.204668D-01 - MO Center= -2.8D-17, 1.8D-16, -2.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.647592 1 P dyz 16 -0.422113 1 P dxz - 15 -0.269832 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 8.204668D-01 - MO Center= 5.8D-17, 2.0D-16, 1.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.443552 1 P dxz 15 0.813328 1 P dxy - 18 0.496151 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 8.204668D-01 - MO Center= 2.3D-16, 1.8D-17, -2.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.495394 1 P dxy 16 -0.854140 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 8.204668D-01 - MO Center= 3.8D-16, -1.5D-17, 2.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.890462 1 P dxx 19 -0.837703 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 8.204668D-01 - MO Center= 1.0D-16, 1.4D-16, -6.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.986417 1 P dyy 19 -0.540347 1 P dzz - 14 -0.446069 1 P dxx 18 0.198019 1 P dyz - 15 0.162078 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.599864D+00 - MO Center= -6.0D-18, 4.1D-18, 1.6D-18, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.925405 1 P s 14 2.585855 1 P dxx - 17 2.585855 1 P dyy 19 2.585855 1 P dzz - 2 0.626834 1 P s 1 0.202702 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.996210D+01 - MO Center= 2.0D-18, -1.3D-18, 2.5D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997176 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.527557D+00 - MO Center= 3.0D-17, -2.7D-17, 3.4D-17, r^2= 8.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.051469 1 P s 1 0.300385 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.400472D+00 - MO Center= -3.9D-17, 4.3D-17, 4.1D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.647460 1 P py 5 0.624971 1 P px - 7 0.431929 1 P pz - - Vector 4 Occ=1.000000D+00 E=-5.400472D+00 - MO Center= 1.2D-17, -1.2D-17, -2.1D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.814227 1 P pz 5 -0.577230 1 P px - - Vector 5 Occ=1.000000D+00 E=-5.400472D+00 - MO Center= -4.0D-17, -3.3D-17, 1.6D-18, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.759575 1 P py 5 -0.522085 1 P px - 7 -0.383181 1 P pz - - Vector 6 Occ=1.000000D+00 E=-6.212951D-01 - MO Center= 2.5D-16, 3.4D-16, 3.6D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.605999 1 P s 4 -0.477416 1 P s - 2 0.345567 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.437769D-02 - MO Center= 8.3D-17, -7.1D-17, -1.3D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -0.496798 1 P py 9 0.454395 1 P py - 11 0.322452 1 P px 8 -0.294929 1 P px - 6 -0.175257 1 P py - - Vector 8 Occ=0.000000D+00 E=-1.437769D-02 - MO Center= -1.5D-16, -1.1D-16, 2.7D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 -0.468629 1 P px 8 0.428630 1 P px - 12 -0.297628 1 P py 9 0.272224 1 P py - 13 0.206964 1 P pz 10 -0.189299 1 P pz - 5 -0.165320 1 P px - - Vector 9 Occ=0.000000D+00 E=-1.437769D-02 - MO Center= -1.6D-16, -1.1D-16, -4.5D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 -0.554932 1 P pz 10 0.507566 1 P pz - 7 -0.195765 1 P pz 11 -0.165655 1 P px - 8 0.151516 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.857466D-01 - MO Center= 2.0D-15, 9.0D-15, -3.2D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.830201 1 P s 3 1.401187 1 P s - 14 -0.183869 1 P dxx 17 -0.183869 1 P dyy - 19 -0.183869 1 P dzz - - Vector 11 Occ=0.000000D+00 E= 3.995613D-01 - MO Center= -5.8D-15, -4.0D-15, 7.5D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.020047 1 P px 11 0.942305 1 P px - 9 0.695367 1 P py 12 0.642370 1 P py - 5 -0.259084 1 P px 6 -0.176618 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.995613D-01 - MO Center= 3.1D-15, -4.8D-15, -5.5D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.029173 1 P py 12 0.950735 1 P py - 8 -0.688081 1 P px 11 -0.635639 1 P px - 6 -0.261402 1 P py 5 0.174767 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.995613D-01 - MO Center= 2.9D-16, 9.5D-17, 2.9D-15, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.230408 1 P pz 13 1.136634 1 P pz - 7 -0.312514 1 P pz 8 0.169788 1 P px - 11 0.156848 1 P px - - Vector 14 Occ=0.000000D+00 E= 8.688033D-01 - MO Center= -1.1D-17, -7.9D-17, 1.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.706672 1 P dyz 16 -0.254522 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 8.688033D-01 - MO Center= 4.9D-17, 1.6D-19, -4.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.701437 1 P dxz 18 0.237165 1 P dyz - 15 -0.158798 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 8.688033D-01 - MO Center= 3.8D-17, -6.8D-17, 3.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.629391 1 P dxy 17 0.276213 1 P dyy - 19 -0.257941 1 P dzz 18 0.172547 1 P dyz - 16 0.170261 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 8.688033D-01 - MO Center= 3.0D-16, -5.9D-17, 1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.993634 1 P dxx 19 -0.583858 1 P dzz - 17 -0.409775 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 8.688033D-01 - MO Center= 9.8D-17, -1.4D-16, -3.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.867900 1 P dyy 19 -0.764432 1 P dzz - 15 -0.545289 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.450160D+00 - MO Center= -1.0D-17, 1.1D-17, 3.7D-18, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.913462 1 P s 14 2.586915 1 P dxx - 17 2.586915 1 P dyy 19 2.586915 1 P dzz - 2 0.625745 1 P s 1 0.202502 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 8 7 8 11 - overlap 1.000 1.000 0.750 0.679 0.920 1.000 0.707 0.862 0.672 0.777 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 13 10 14 15 16 17 18 19 - overlap 0.773 0.964 1.000 0.987 0.814 0.736 0.930 0.845 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7506 (Exact = 3.7500) - - - Task times cpu: 2.6s wall: 2.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 ACM (AD Becke, J.Chem.Phys. 98, 5648 (1993) doi:10.1063/1.464913) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 155.2 - Time prior to 1st pass: 155.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1712160998 -3.41D+02 2.44D-02 3.81D-02 155.7 - 7.79D-03 1.81D-02 - d= 0,ls=0.0,diis 2 -341.1891139343 -1.79D-02 7.16D-03 3.12D-03 156.1 - 5.81D-03 2.51D-03 - d= 0,ls=0.0,diis 3 -341.1912778634 -2.16D-03 1.32D-03 1.72D-04 156.5 - 6.32D-04 1.15D-04 - d= 0,ls=0.0,diis 4 -341.1913605132 -8.26D-05 4.90D-05 1.04D-07 156.9 - 1.23D-04 6.67D-07 - d= 0,ls=0.0,diis 5 -341.1913610174 -5.04D-07 3.00D-06 3.70D-10 157.3 - 9.97D-06 3.57D-09 - - - Total DFT energy = -341.191361017365 - One electron energy = -471.471664294950 - Coulomb energy = 153.388083953389 - Exchange-Corr. energy = -23.107780675803 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989665 - - Total iterative time = 2.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.710986D+01 - MO Center= -2.6D-19, 1.3D-19, 4.4D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996751 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.594509D+00 - MO Center= 1.2D-17, -3.5D-18, -3.2D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.043641 1 P s 1 0.298364 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.756801D+00 - MO Center= 4.0D-17, 4.4D-17, -9.9D-20, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.704001 1 P pz 5 0.528422 1 P px - 6 0.465544 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.756801D+00 - MO Center= -3.4D-17, -1.6D-17, 1.7D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.702957 1 P pz 5 -0.567070 1 P px - 6 -0.419359 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.756801D+00 - MO Center= -2.0D-17, 2.2D-17, 6.3D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.773942 1 P py 5 -0.625124 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.066218D-01 - MO Center= -1.9D-16, -8.5D-17, -2.4D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.610205 1 P s 4 -0.440419 1 P s - 2 0.357469 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.691190D-01 - MO Center= 4.6D-17, 5.5D-17, -2.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.717933 1 P py 10 -0.315462 1 P pz - 12 -0.316125 1 P py 6 -0.251337 1 P py - - Vector 8 Occ=1.000000D+00 E=-2.691190D-01 - MO Center= -3.3D-17, 1.7D-16, -3.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.764388 1 P px 11 -0.336580 1 P px - 5 -0.267600 1 P px 10 0.166763 1 P pz - - Vector 9 Occ=1.000000D+00 E=-2.691190D-01 - MO Center= -1.1D-16, 9.9D-17, 3.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.698489 1 P pz 9 0.310919 1 P py - 13 -0.307564 1 P pz 7 -0.244530 1 P pz - 8 -0.175086 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.246839D-01 - MO Center= -1.1D-15, -2.1D-15, -6.0D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.154090 1 P pz 10 1.024896 1 P pz - 12 0.418078 1 P py 9 0.371277 1 P py - 7 -0.249890 1 P pz 11 0.203982 1 P px - 8 0.181147 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.246839D-01 - MO Center= -6.6D-16, -7.6D-15, 2.9D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.158192 1 P py 9 1.028538 1 P py - 13 -0.439975 1 P pz 10 -0.390722 1 P pz - 6 -0.250778 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.246839D-01 - MO Center= 4.2D-15, -5.9D-16, -6.1D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.222038 1 P px 8 1.085238 1 P px - 5 -0.264602 1 P px 12 -0.179232 1 P py - 9 -0.159168 1 P py 13 -0.151063 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.620027D-01 - MO Center= -2.6D-15, 1.0D-14, 3.3D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.839627 1 P s 3 1.502543 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.144848D-01 - MO Center= -3.2D-17, 1.7D-16, 1.3D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.722327 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 6.144848D-01 - MO Center= 1.1D-16, 1.5D-16, 4.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.631501 1 P dxz 15 0.570200 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 6.144848D-01 - MO Center= 1.0D-16, -9.8D-17, 4.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.945101 1 P dxy 14 -0.707108 1 P dxx - 17 0.688784 1 P dyy 16 -0.396471 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 6.144848D-01 - MO Center= 1.0D-17, 1.4D-16, -2.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.302195 1 P dxy 14 0.606871 1 P dxx - 16 -0.393181 1 P dxz 17 -0.376451 1 P dyy - 19 -0.230420 1 P dzz 18 -0.153274 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 6.144848D-01 - MO Center= -1.5D-17, -7.8D-17, 3.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.972590 1 P dzz 17 -0.615950 1 P dyy - 14 -0.356640 1 P dxx 15 0.277078 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.216417D+00 - MO Center= -1.3D-18, -5.7D-17, 1.6D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.888599 1 P s 14 2.590019 1 P dxx - 17 2.590019 1 P dyy 19 2.590019 1 P dzz - 2 0.631168 1 P s 1 0.203663 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.709627D+01 - MO Center= 2.2D-18, 1.3D-18, 6.1D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996786 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.580749D+00 - MO Center= 1.0D-16, 6.8D-17, 6.1D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044013 1 P s 1 0.298401 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.735934D+00 - MO Center= -8.8D-17, -1.0D-16, -7.7D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.779195 1 P px 6 0.460442 1 P py - 7 0.416073 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.735934D+00 - MO Center= -7.2D-17, 5.4D-18, -7.2D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.617626 1 P px 7 -0.591990 1 P pz - 6 -0.510249 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.735934D+00 - MO Center= -8.2D-18, -8.8D-17, 1.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.721046 1 P py 7 -0.684616 1 P pz - - Vector 6 Occ=1.000000D+00 E=-4.771342D-01 - MO Center= 2.8D-16, -5.5D-17, -7.8D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.640898 1 P s 4 -0.457300 1 P s - 2 0.360150 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.080957D-01 - MO Center= 5.5D-17, 4.1D-17, 3.5D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.567018 1 P py 12 -0.374343 1 P py - 10 0.339842 1 P pz 13 -0.224362 1 P pz - 6 -0.206270 1 P py 8 0.180287 1 P px - - Vector 8 Occ=0.000000D+00 E=-1.080957D-01 - MO Center= 4.0D-17, 3.5D-17, -8.7D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.593807 1 P pz 13 -0.392029 1 P pz - 9 -0.336305 1 P py 12 0.222027 1 P py - 7 -0.216015 1 P pz - - Vector 9 Occ=0.000000D+00 E=-1.080957D-01 - MO Center= -6.4D-16, 2.9D-16, -1.1D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.658183 1 P px 11 -0.434530 1 P px - 5 -0.239434 1 P px 9 -0.186803 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.835736D-01 - MO Center= -3.4D-16, -5.1D-16, 3.2D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.179701 1 P pz 10 1.140273 1 P pz - 7 -0.284638 1 P pz 12 -0.260231 1 P py - 9 -0.251534 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.835736D-01 - MO Center= 1.3D-15, -6.6D-15, -1.7D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.159290 1 P py 9 1.120544 1 P py - 6 -0.279714 1 P py 11 -0.244497 1 P px - 13 0.243378 1 P pz 8 -0.236326 1 P px - 10 0.235244 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.835736D-01 - MO Center= -2.2D-15, -3.7D-16, -3.2D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.183062 1 P px 8 1.143522 1 P px - 5 -0.285449 1 P px 12 0.226477 1 P py - 9 0.218907 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.267591D-01 - MO Center= 8.6D-16, 7.8D-15, -1.4D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.835501 1 P s 3 1.520599 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.250042D-01 - MO Center= 5.8D-17, -6.3D-17, 5.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.539061 1 P dyz 16 -0.757662 1 P dxz - 15 0.227800 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 7.250042D-01 - MO Center= 3.2D-16, 3.0D-17, 1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.419613 1 P dxz 18 0.782324 1 P dyz - 15 -0.423394 1 P dxy 17 0.242315 1 P dyy - 14 -0.186837 1 P dxx - - Vector 16 Occ=0.000000D+00 E= 7.250042D-01 - MO Center= 1.6D-16, -1.0D-16, -5.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.630520 1 P dxy 16 0.537452 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 7.250042D-01 - MO Center= -2.8D-17, 4.0D-17, -1.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.916897 1 P dxx 19 -0.790088 1 P dzz - 16 0.185407 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 7.250042D-01 - MO Center= -1.5D-16, -2.2D-16, -3.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.952651 1 P dyy 19 -0.603058 1 P dzz - 14 -0.349593 1 P dxx 15 0.331027 1 P dxy - 16 -0.295661 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.270983D+00 - MO Center= -7.0D-17, -4.9D-17, -6.1D-18, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.880700 1 P s 14 2.590380 1 P dxx - 17 2.590380 1 P dyy 19 2.590380 1 P dzz - 2 0.628676 1 P s 1 0.202891 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 8 9 7 10 - overlap 1.000 1.000 0.926 0.755 0.762 1.000 0.797 0.902 0.708 0.821 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 14 15 18 16 17 19 - overlap 0.799 0.919 1.000 0.922 0.721 0.738 0.667 0.689 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7501 (Exact = 3.7500) - - - Task times cpu: 2.2s wall: 2.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 B1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 157.4 - Time prior to 1st pass: 157.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.2335666073 -3.41D+02 2.45D-02 3.42D-02 157.9 - 6.64D-03 1.22D-02 - d= 0,ls=0.0,diis 2 -341.2523482285 -1.88D-02 6.16D-03 2.61D-03 158.3 - 5.69D-03 2.67D-03 - d= 0,ls=0.0,diis 3 -341.2543614943 -2.01D-03 1.03D-03 9.64D-05 158.7 - 2.87D-04 5.41D-05 - d= 0,ls=0.0,diis 4 -341.2544116713 -5.02D-05 8.30D-05 2.05D-07 159.2 - 2.07D-04 1.66D-06 - d= 0,ls=0.0,diis 5 -341.2544129708 -1.30D-06 6.11D-06 1.66D-09 159.6 - 1.04D-05 3.48D-09 - d= 0,ls=0.0,diis 6 -341.2544129738 -3.00D-09 3.03D-07 3.92D-12 160.0 - 1.37D-07 1.09D-12 - - - Total DFT energy = -341.254412973822 - One electron energy = -471.519199207741 - Coulomb energy = 153.442647066819 - Exchange-Corr. energy = -23.177860832900 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989951 - - Total iterative time = 2.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.741532D+01 - MO Center= -2.7D-18, 4.7D-18, 9.3D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996857 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.676266D+00 - MO Center= 8.3D-17, 6.9D-17, -1.1D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044729 1 P s 1 0.298523 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.817237D+00 - MO Center= 1.6D-17, -2.5D-17, -3.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.642227 1 P py 5 0.566669 1 P px - 7 0.509268 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.817237D+00 - MO Center= -3.3D-17, -1.0D-16, 7.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.786238 1 P pz 6 -0.612033 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.817237D+00 - MO Center= -5.6D-17, 6.4D-17, 1.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.819537 1 P px 6 -0.453743 1 P py - 7 -0.339703 1 P pz - - Vector 6 Occ=1.000000D+00 E=-6.162841D-01 - MO Center= 1.8D-16, 4.7D-17, -6.5D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.603837 1 P s 4 -0.435780 1 P s - 2 0.354693 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.721415D-01 - MO Center= 1.2D-17, 4.7D-16, 1.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.788401 1 P py 12 -0.340783 1 P py - 6 -0.274104 1 P py - - Vector 8 Occ=1.000000D+00 E=-2.721415D-01 - MO Center= 2.6D-17, 1.5D-16, 1.7D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.716846 1 P pz 8 -0.328203 1 P px - 13 -0.309853 1 P pz 7 -0.249227 1 P pz - - Vector 9 Occ=1.000000D+00 E=-2.721415D-01 - MO Center= -1.8D-16, 7.8D-17, 1.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.716853 1 P px 10 0.328231 1 P pz - 11 -0.309856 1 P px 5 -0.249229 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.386121D-01 - MO Center= -1.2D-16, -5.8D-15, 4.7D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.245335 1 P py 9 1.101929 1 P py - 6 -0.267357 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.386121D-01 - MO Center= 8.8D-15, -2.4D-16, -8.9D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.241403 1 P px 8 1.098450 1 P px - 5 -0.266513 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.386121D-01 - MO Center= -6.4D-17, 5.8D-18, -8.6D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.241459 1 P pz 10 1.098499 1 P pz - 7 -0.266525 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.799770D-01 - MO Center= -8.6D-15, 6.0D-15, 1.5D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.840739 1 P s 3 1.493874 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.276493D-01 - MO Center= 4.3D-18, 2.9D-16, 1.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.537708 1 P dxy 18 0.513649 1 P dyz - 16 0.364898 1 P dxz 19 0.269152 1 P dzz - 14 -0.207271 1 P dxx - - Vector 15 Occ=0.000000D+00 E= 6.276493D-01 - MO Center= 4.0D-18, -5.5D-17, 1.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.273630 1 P dxz 18 -1.091633 1 P dyz - 19 -0.226060 1 P dzz 15 0.177672 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 6.276493D-01 - MO Center= 5.5D-17, -5.6D-18, -6.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.125652 1 P dyz 16 1.109172 1 P dxz - 15 -0.690252 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 6.276493D-01 - MO Center= -5.3D-17, 1.0D-16, -1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.878652 1 P dzz 14 -0.709113 1 P dxx - 18 -0.511217 1 P dyz 15 -0.356832 1 P dxy - 17 -0.169538 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 6.276493D-01 - MO Center= 7.4D-17, 4.0D-16, -2.9D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.974284 1 P dyy 14 -0.664473 1 P dxx - 19 -0.309811 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.220408D+00 - MO Center= 1.9D-17, -1.6D-17, -4.5D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.891411 1 P s 14 2.589803 1 P dxx - 17 2.589803 1 P dyy 19 2.589803 1 P dzz - 2 0.631166 1 P s 1 0.203554 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.740117D+01 - MO Center= -1.2D-18, -1.5D-18, -3.2D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996897 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.663665D+00 - MO Center= 9.7D-17, 1.8D-17, 5.6D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044780 1 P s 1 0.298437 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.795984D+00 - MO Center= -8.6D-17, -3.9D-17, 6.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.771365 1 P px 7 -0.553347 1 P pz - 6 0.302781 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.795984D+00 - MO Center= -9.7D-17, -4.4D-17, -8.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.818890 1 P pz 5 0.453265 1 P px - 6 0.341822 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.795984D+00 - MO Center= -9.4D-18, -4.5D-18, 2.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.885638 1 P py 5 -0.438657 1 P px - - Vector 6 Occ=1.000000D+00 E=-4.865659D-01 - MO Center= 1.3D-16, -7.5D-17, -2.4D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.621681 1 P s 4 -0.471856 1 P s - 2 0.357763 1 P s - - Vector 7 Occ=0.000000D+00 E=-9.735512D-02 - MO Center= 1.8D-16, 2.6D-16, 9.3D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.558185 1 P py 12 -0.411497 1 P py - 8 0.243835 1 P px 10 0.241411 1 P pz - 6 -0.205441 1 P py 11 -0.179756 1 P px - 13 -0.177969 1 P pz - - Vector 8 Occ=0.000000D+00 E=-9.735512D-02 - MO Center= -2.6D-17, 4.9D-17, -1.4D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.502305 1 P px 11 -0.370302 1 P px - 9 -0.331473 1 P py 10 0.259077 1 P pz - 12 0.244364 1 P py 13 -0.190993 1 P pz - 5 -0.184874 1 P px - - Vector 9 Occ=0.000000D+00 E=-9.735512D-02 - MO Center= -1.6D-16, -7.0D-17, -8.8D-18, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.551276 1 P pz 13 -0.406404 1 P pz - 8 -0.342841 1 P px 11 0.252744 1 P px - 7 -0.202898 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.937266D-01 - MO Center= -8.4D-17, -1.5D-16, -3.7D-17, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.191971 1 P py 9 1.180591 1 P py - 6 -0.296156 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.937266D-01 - MO Center= -4.6D-15, 4.1D-16, -4.7D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.855819 1 P pz 10 0.847649 1 P pz - 11 0.835573 1 P px 8 0.827596 1 P px - 7 -0.212636 1 P pz 5 -0.207606 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.937266D-01 - MO Center= 2.1D-15, 1.7D-16, -2.2D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.857486 1 P px 8 0.849299 1 P px - 13 -0.830177 1 P pz 10 -0.822251 1 P pz - 5 -0.213050 1 P px 7 0.206265 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.311403D-01 - MO Center= 2.1D-15, -4.4D-16, 6.8D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.831836 1 P s 3 1.508169 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.429580D-01 - MO Center= 6.2D-17, 3.0D-16, -2.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.270835 1 P dxz 15 -1.115886 1 P dxy - 18 -0.361755 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 7.429580D-01 - MO Center= -1.5D-16, 3.1D-16, -1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.136127 1 P dxy 18 -1.113938 1 P dyz - 16 0.679069 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 7.429580D-01 - MO Center= 3.7D-17, -4.1D-17, 2.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.198357 1 P dyz 16 0.867486 1 P dxz - 15 0.651641 1 P dxy 14 0.354767 1 P dxx - 19 -0.225327 1 P dzz - - Vector 17 Occ=0.000000D+00 E= 7.429580D-01 - MO Center= 1.7D-18, 1.6D-16, 2.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.919192 1 P dzz 17 -0.784758 1 P dyy - 18 0.186679 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 7.429580D-01 - MO Center= 9.4D-17, -1.3D-16, 1.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.923549 1 P dxx 17 -0.603728 1 P dyy - 16 -0.404963 1 P dxz 18 -0.396695 1 P dyz - 19 -0.319822 1 P dzz 15 -0.198005 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.288561D+00 - MO Center= 2.1D-17, 6.5D-18, -4.8D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.885927 1 P s 14 2.589977 1 P dxx - 17 2.589977 1 P dyy 19 2.589977 1 P dzz - 2 0.628742 1 P s 1 0.202917 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 5 6 7 9 8 10 - overlap 1.000 1.000 0.900 0.641 0.723 1.000 0.847 0.975 0.858 0.987 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 11 13 16 15 16 17 18 19 - overlap 0.763 0.763 1.000 0.561 0.752 0.595 0.659 0.738 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7504 (Exact = 3.7500) - - - Task times cpu: 2.7s wall: 2.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.53000000 Hartree-Fock Exchange - 0.27000000 Moller-Plesset 2nd Order Correlation - 1.00000000 B2PLYP (S Grimme, J.Chem.Phys. 124, 034108 (2006) doi:10.1063/1.2148954) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 160.1 - Time prior to 1st pass: 160.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.0493901673 -3.41D+02 1.98D-02 2.63D-02 160.5 - 6.83D-03 8.46D-03 - d= 0,ls=0.0,diis 2 -341.0664018872 -1.70D-02 3.15D-03 9.81D-04 160.9 - 4.36D-03 1.70D-03 - d= 0,ls=0.0,diis 3 -341.0672255514 -8.24D-04 7.02D-04 3.44D-05 161.2 - 4.60D-04 2.10D-05 - d= 0,ls=0.0,diis 4 -341.0672617504 -3.62D-05 1.43D-04 5.93D-07 161.6 - 2.84D-04 2.84D-06 - d= 0,ls=0.0,diis 5 -341.0672642724 -2.52D-06 1.30D-05 9.01D-09 161.9 - 1.40D-05 5.74D-09 - d= 0,ls=0.0,diis 6 -341.0672642806 -8.24D-09 6.73D-07 2.46D-11 162.3 - 1.91D-07 2.48D-12 - - - Total DFT energy = -341.067264280597 - One electron energy = -471.447222338813 - Coulomb energy = 153.367955306346 - Exchange-Corr. energy = -22.987997248130 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989421 - - Total iterative time = 2.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.831972D+01 - MO Center= 7.7D-19, 4.4D-19, -5.5D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996848 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.974670D+00 - MO Center= -6.2D-17, -1.7D-16, -2.1D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.046259 1 P s 1 0.299190 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.031782D+00 - MO Center= 7.6D-17, 1.4D-16, 6.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.825434 1 P py 7 0.504666 1 P pz - 5 0.239725 1 P px - - Vector 4 Occ=1.000000D+00 E=-5.031782D+00 - MO Center= 3.1D-17, -5.5D-17, 2.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.960098 1 P px 7 -0.228980 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.031782D+00 - MO Center= -3.9D-17, 1.0D-17, -4.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.828479 1 P pz 6 -0.541184 1 P py - - Vector 6 Occ=1.000000D+00 E=-6.957959D-01 - MO Center= 5.8D-17, -1.0D-16, 8.2D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.605923 1 P s 4 -0.445591 1 P s - 2 0.354261 1 P s - - Vector 7 Occ=1.000000D+00 E=-3.129652D-01 - MO Center= 3.1D-17, 4.3D-17, 1.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.565859 1 P px 9 0.537825 1 P py - 11 -0.253354 1 P px 12 -0.240803 1 P py - 5 -0.196960 1 P px 6 -0.187202 1 P py - - Vector 8 Occ=1.000000D+00 E=-3.129652D-01 - MO Center= -1.5D-16, 1.6D-16, 1.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.543484 1 P py 8 0.516289 1 P px - 12 0.243336 1 P py 11 -0.231160 1 P px - 10 0.217999 1 P pz 6 0.189172 1 P py - 5 -0.179706 1 P px - - Vector 9 Occ=1.000000D+00 E=-3.129652D-01 - MO Center= 6.5D-17, 5.9D-17, -4.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.749619 1 P pz 13 -0.335630 1 P pz - 7 -0.260921 1 P pz 9 0.157550 1 P py - 8 -0.150672 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.769912D-01 - MO Center= -2.5D-16, 3.5D-15, 2.2D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.241197 1 P py 9 1.105917 1 P py - 6 -0.268342 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.769912D-01 - MO Center= -8.5D-16, -8.2D-17, 4.3D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.219353 1 P pz 10 1.086454 1 P pz - 7 -0.263619 1 P pz 11 -0.240806 1 P px - 8 -0.214560 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.769912D-01 - MO Center= 4.8D-15, 1.5D-16, 9.2D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.217671 1 P px 8 1.084955 1 P px - 5 -0.263255 1 P px 13 0.241805 1 P pz - 10 0.215450 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.255643D-01 - MO Center= -3.5D-15, -3.7D-15, -5.3D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.838402 1 P s 3 1.485677 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.168081D-01 - MO Center= 3.5D-17, 2.2D-16, 5.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.669951 1 P dyz 16 0.327922 1 P dxz - 15 -0.316299 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 7.168081D-01 - MO Center= 1.7D-16, 3.5D-16, 1.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.554866 1 P dxy 16 0.655028 1 P dxz - 14 -0.201510 1 P dxx 18 0.177391 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 7.168081D-01 - MO Center= 5.2D-18, 4.0D-17, 1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.553892 1 P dxz 15 -0.601810 1 P dxy - 18 -0.422987 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 7.168081D-01 - MO Center= -2.0D-16, 8.1D-17, 4.2D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.906846 1 P dxx 17 -0.775190 1 P dyy - 15 0.343377 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 7.168081D-01 - MO Center= 4.2D-17, 9.0D-17, -3.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.981386 1 P dzz 17 -0.612682 1 P dyy - 14 -0.368704 1 P dxx 16 -0.219052 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.371352D+00 - MO Center= -1.0D-17, 1.1D-17, 1.1D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.893152 1 P s 14 2.589532 1 P dxx - 17 2.589532 1 P dyy 19 2.589532 1 P dzz - 2 0.628915 1 P s 1 0.202939 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.830263D+01 - MO Center= 3.7D-18, 3.0D-18, 1.9D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996903 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.957907D+00 - MO Center= 2.2D-17, -6.1D-17, -3.5D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.046392 1 P s 1 0.299084 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.003302D+00 - MO Center= -3.3D-17, -2.3D-17, -7.1D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.903439 1 P px 6 0.393773 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.003302D+00 - MO Center= -7.0D-17, 8.7D-17, 2.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.968661 1 P pz 5 -0.206784 1 P px - - Vector 5 Occ=1.000000D+00 E=-5.003302D+00 - MO Center= -2.4D-17, -1.0D-18, 2.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.908849 1 P py 5 -0.366373 1 P px - 7 -0.181535 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.193293D-01 - MO Center= 8.4D-17, 5.4D-17, -6.7D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.631646 1 P s 4 -0.473053 1 P s - 2 0.356714 1 P s - - Vector 7 Occ=0.000000D+00 E=-5.116364D-02 - MO Center= 2.5D-17, -5.7D-17, 3.0D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.473911 1 P py 12 -0.461674 1 P py - 10 -0.324782 1 P pz 13 0.316395 1 P pz - 6 -0.181696 1 P py - - Vector 8 Occ=0.000000D+00 E=-5.116364D-02 - MO Center= 3.6D-17, 2.5D-16, 1.5D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.412185 1 P pz 13 -0.401541 1 P pz - 9 0.302964 1 P py 12 -0.295141 1 P py - 8 -0.264088 1 P px 11 0.257269 1 P px - 7 -0.158031 1 P pz - - Vector 9 Occ=0.000000D+00 E=-5.116364D-02 - MO Center= -2.2D-16, -1.2D-16, -8.5D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.510228 1 P px 11 -0.497053 1 P px - 10 0.236742 1 P pz 13 -0.230629 1 P pz - 5 -0.195620 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.320295D-01 - MO Center= -1.4D-16, 3.3D-16, -1.5D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.225400 1 P pz 13 1.161934 1 P pz - 7 -0.312161 1 P pz - - Vector 11 Occ=0.000000D+00 E= 3.320295D-01 - MO Center= 7.4D-17, 1.3D-15, -5.2D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.223205 1 P py 12 1.159853 1 P py - 6 -0.311602 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.320295D-01 - MO Center= -2.7D-16, -7.6D-17, -2.5D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.221961 1 P px 11 1.158673 1 P px - 5 -0.311285 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.703160D-01 - MO Center= 1.1D-16, -9.8D-16, 1.4D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.831537 1 P s 3 1.489307 1 P s - - Vector 14 Occ=0.000000D+00 E= 8.311261D-01 - MO Center= 4.2D-17, -1.8D-16, 6.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.541395 1 P dyz 16 0.679631 1 P dxz - 15 0.342689 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 8.311261D-01 - MO Center= 3.9D-16, -1.8D-16, 1.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.554956 1 P dxz 18 -0.549901 1 P dyz - 15 -0.493471 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 8.311261D-01 - MO Center= -8.5D-17, 1.0D-16, 5.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.606448 1 P dxy 18 -0.528643 1 P dyz - 16 0.341469 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 8.311261D-01 - MO Center= -1.9D-16, 2.9D-18, 1.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.974132 1 P dxx 19 -0.603249 1 P dzz - 17 -0.370883 1 P dyy 15 -0.236123 1 P dxy - 18 -0.201272 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 8.311261D-01 - MO Center= 7.1D-18, -2.2D-16, -2.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.928139 1 P dyy 19 -0.784477 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.410622D+00 - MO Center= -1.5D-17, -6.3D-19, 3.9D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.889571 1 P s 14 2.589489 1 P dxx - 17 2.589489 1 P dyy 19 2.589489 1 P dzz - 2 0.626938 1 P s 1 0.202503 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 3 4 6 9 7 8 11 - overlap 1.000 1.000 0.620 0.784 0.723 1.000 0.777 0.678 0.869 0.976 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 12 13 14 16 15 17 18 19 - overlap 0.956 0.948 1.000 0.899 0.859 0.986 0.807 0.859 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7503 (Exact = 3.7500) - - - Task times cpu: 2.2s wall: 2.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3LYP (PJ Stephens, FJ Devlin, CF Chabalowski, MJ Frisch, J.Phys.Chem. 98, 11623 (1994) doi:10.1021/j100096a001) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 162.4 - Time prior to 1st pass: 162.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.2168774508 -3.41D+02 2.49D-02 4.05D-02 162.7 - 8.90D-03 2.26D-02 - d= 0,ls=0.0,diis 2 -341.2343796614 -1.75D-02 8.05D-03 3.71D-03 163.1 - 6.44D-03 2.85D-03 - d= 0,ls=0.0,diis 3 -341.2370136724 -2.63D-03 1.60D-03 2.54D-04 163.5 - 8.46D-04 1.59D-04 - d= 0,ls=0.0,diis 4 -341.2371430909 -1.29D-04 4.24D-05 8.06D-08 163.9 - 1.02D-04 4.73D-07 - d= 0,ls=0.0,diis 5 -341.2371434251 -3.34D-07 9.79D-07 3.32D-10 164.2 - 8.79D-06 3.31D-09 - - - Total DFT energy = -341.237143425139 - One electron energy = -471.440354253795 - Coulomb energy = 153.352596116857 - Exchange-Corr. energy = -23.149385288201 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989499 - - Total iterative time = 1.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.713088D+01 - MO Center= -1.4D-18, -6.0D-18, -7.8D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996756 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.590957D+00 - MO Center= 5.0D-17, -1.9D-17, 1.8D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.043112 1 P s 1 0.298171 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.757240D+00 - MO Center= -4.6D-17, -5.4D-18, 1.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.832501 1 P pz 5 -0.528427 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.757240D+00 - MO Center= -4.0D-17, 1.3D-17, -1.0D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.815507 1 P px 7 0.545677 1 P pz - 6 0.168986 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.757240D+00 - MO Center= -9.5D-18, 8.9D-17, -2.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.971461 1 P py 5 -0.216988 1 P px - - Vector 6 Occ=1.000000D+00 E=-5.995572D-01 - MO Center= 1.2D-16, 7.2D-17, -7.2D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.629390 1 P s 4 -0.433726 1 P s - 2 0.359575 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.612755D-01 - MO Center= 1.4D-16, 9.0D-17, -1.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.728274 1 P py 12 -0.324179 1 P py - 6 -0.255370 1 P py 10 -0.235675 1 P pz - 8 0.159760 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.612755D-01 - MO Center= 4.5D-17, 3.1D-17, 1.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.743995 1 P pz 13 -0.331176 1 P pz - 7 -0.260882 1 P pz 9 0.218749 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.612755D-01 - MO Center= -1.4D-16, 8.2D-17, -2.9D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.758852 1 P px 11 -0.337790 1 P px - 5 -0.266092 1 P px 9 -0.182250 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.235350D-01 - MO Center= -3.2D-15, -1.1D-15, -4.5D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.181915 1 P px 8 1.051854 1 P px - 12 0.363002 1 P py 9 0.323057 1 P py - 5 -0.256821 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.235350D-01 - MO Center= 7.2D-17, -2.6D-16, -9.8D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.090357 1 P pz 10 0.970371 1 P pz - 12 -0.594973 1 P py 9 -0.529501 1 P py - 7 -0.236926 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.235350D-01 - MO Center= -6.8D-16, 2.0D-15, 1.0D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.029895 1 P py 9 0.916563 1 P py - 13 0.582938 1 P pz 10 0.518790 1 P pz - 11 -0.382031 1 P px 8 -0.339991 1 P px - 6 -0.223788 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.645337D-01 - MO Center= 4.3D-15, -1.0D-15, -8.6D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.841204 1 P s 3 1.509785 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.215348D-01 - MO Center= 7.7D-17, 5.3D-16, 4.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.687410 1 P dyz 16 0.325848 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 6.215348D-01 - MO Center= -1.7D-16, 1.1D-16, 1.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.195800 1 P dxy 16 1.191114 1 P dxz - 18 -0.312698 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 6.215348D-01 - MO Center= -1.4D-16, 3.7D-16, 8.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.957733 1 P dzz 17 -0.685053 1 P dyy - 15 0.275105 1 P dxy 14 -0.272680 1 P dxx - - Vector 17 Occ=0.000000D+00 E= 6.215348D-01 - MO Center= -1.2D-16, 2.1D-16, -5.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.873770 1 P dxy 16 -0.867230 1 P dxz - 14 -0.654435 1 P dxx 17 0.550273 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 6.215348D-01 - MO Center= 1.7D-16, -2.6D-16, 1.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.846724 1 P dxy 16 -0.848835 1 P dxz - 14 0.696340 1 P dxx 17 -0.463947 1 P dyy - 18 0.232923 1 P dyz 19 -0.232393 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.212673D+00 - MO Center= -6.7D-17, 1.9D-17, 5.4D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.884756 1 P s 14 2.590285 1 P dxx - 17 2.590285 1 P dyy 19 2.590285 1 P dzz - 2 0.630842 1 P s 1 0.203498 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.711721D+01 - MO Center= 2.1D-18, -7.6D-20, -1.8D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996791 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.577803D+00 - MO Center= -5.5D-18, -4.1D-17, 8.2D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.043199 1 P s 1 0.298111 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.737140D+00 - MO Center= 2.4D-17, 3.0D-18, -2.7D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.768824 1 P pz 5 -0.516172 1 P px - 6 -0.366308 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.737140D+00 - MO Center= -5.3D-17, 8.9D-18, -9.0D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.740752 1 P px 6 -0.636684 1 P py - 7 0.193976 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.737140D+00 - MO Center= -1.7D-17, 3.8D-17, 3.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.672427 1 P py 7 0.602485 1 P pz - 5 0.420189 1 P px - - Vector 6 Occ=1.000000D+00 E=-4.839205D-01 - MO Center= 3.6D-17, -2.0D-16, -5.1D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.652472 1 P s 4 -0.463888 1 P s - 2 0.362552 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.182034D-01 - MO Center= 2.6D-17, 1.5D-17, 1.9D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.659382 1 P pz 13 -0.476065 1 P pz - 7 -0.243113 1 P pz - - Vector 8 Occ=0.000000D+00 E=-1.182034D-01 - MO Center= -1.9D-16, -6.8D-17, -1.3D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.660057 1 P py 12 -0.476553 1 P py - 6 -0.243361 1 P py - - Vector 9 Occ=0.000000D+00 E=-1.182034D-01 - MO Center= -1.7D-16, 4.3D-17, -8.1D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.659789 1 P px 11 -0.476359 1 P px - 5 -0.243263 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.633875D-01 - MO Center= 7.9D-16, 6.7D-17, -6.3D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.986714 1 P px 8 0.972754 1 P px - 13 -0.631994 1 P pz 10 -0.623053 1 P pz - 12 -0.258571 1 P py 9 -0.254913 1 P py - 5 -0.244591 1 P px 7 0.156662 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.633875D-01 - MO Center= -7.6D-16, -3.3D-16, -1.2D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.956962 1 P pz 10 0.943422 1 P pz - 11 0.678851 1 P px 8 0.669247 1 P px - 12 0.251526 1 P py 9 0.247968 1 P py - 7 -0.237216 1 P pz 5 -0.168277 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.633875D-01 - MO Center= -2.9D-17, 9.4D-16, -3.3D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.144446 1 P py 9 1.128254 1 P py - 13 -0.353111 1 P pz 10 -0.348115 1 P pz - 6 -0.283691 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.063880D-01 - MO Center= -2.0D-16, 1.1D-17, 1.8D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.833847 1 P s 3 1.527367 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.203708D-01 - MO Center= -4.4D-17, 5.9D-17, -1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.932174 1 P dxz 19 -0.800890 1 P dzz - 17 0.509217 1 P dyy 15 0.387940 1 P dxy - 14 0.291673 1 P dxx - - Vector 15 Occ=0.000000D+00 E= 7.203708D-01 - MO Center= 2.4D-16, -1.0D-16, 2.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.312411 1 P dxy 16 -0.868637 1 P dxz - 18 0.671532 1 P dyz 19 -0.154138 1 P dzz - - Vector 16 Occ=0.000000D+00 E= 7.203708D-01 - MO Center= 6.1D-17, -4.0D-17, 6.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.592105 1 P dyz 15 -0.524976 1 P dxy - 16 0.431378 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 7.203708D-01 - MO Center= -2.4D-16, -1.7D-16, -3.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.940171 1 P dxz 15 0.764490 1 P dxy - 17 -0.712421 1 P dyy 19 0.397040 1 P dzz - 14 0.315382 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 7.203708D-01 - MO Center= -3.7D-16, 1.6D-16, 3.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.898194 1 P dxx 16 -0.553635 1 P dxz - 15 -0.516755 1 P dxy 17 -0.477541 1 P dyy - 19 -0.420652 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.256167D+00 - MO Center= -5.9D-17, -3.0D-17, -7.4D-18, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.877716 1 P s 14 2.590480 1 P dxx - 17 2.590480 1 P dyy 19 2.590480 1 P dzz - 2 0.628430 1 P s 1 0.202817 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 8 7 9 11 - overlap 1.000 1.000 0.972 0.792 0.781 1.000 0.944 0.950 0.966 0.681 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 10 13 16 14 14 15 15 19 - overlap 0.707 0.674 1.000 0.919 0.643 0.746 0.600 0.715 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7503 (Exact = 3.7500) - - - Task times cpu: 2.0s wall: 2.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3P86 (unpublished analog of B3LYP) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 164.3 - Time prior to 1st pass: 164.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.4892848674 -3.41D+02 2.46D-02 3.77D-02 164.7 - 8.06D-03 1.80D-02 - d= 0,ls=0.0,diis 2 -341.5071323271 -1.78D-02 7.25D-03 3.20D-03 165.1 - 5.99D-03 2.64D-03 - d= 0,ls=0.0,diis 3 -341.5094097202 -2.28D-03 1.33D-03 1.75D-04 165.5 - 6.44D-04 1.16D-04 - d= 0,ls=0.0,diis 4 -341.5094936085 -8.39D-05 4.81D-05 1.01D-07 165.9 - 1.20D-04 6.21D-07 - d= 0,ls=0.0,diis 5 -341.5094940774 -4.69D-07 2.68D-06 3.10D-10 166.2 - 9.11D-06 2.98D-09 - - - Total DFT energy = -341.509494077387 - One electron energy = -471.472172606233 - Coulomb energy = 153.388490562552 - Exchange-Corr. energy = -23.425812033705 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989665 - - Total iterative time = 1.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.713840D+01 - MO Center= -2.7D-18, -9.2D-18, -9.4D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996779 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.617214D+00 - MO Center= -7.7D-17, -4.6D-17, 1.0D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.043662 1 P s 1 0.298311 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.776835D+00 - MO Center= -2.7D-17, -9.1D-18, -4.9D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.987273 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.776835D+00 - MO Center= 4.0D-17, -5.3D-18, -3.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.734469 1 P px 7 -0.663520 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.776835D+00 - MO Center= -1.5D-17, 1.1D-17, -9.4D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.731785 1 P pz 5 0.671521 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.252633D-01 - MO Center= -2.9D-16, 2.2D-16, -6.6D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.618365 1 P s 4 -0.437872 1 P s - 2 0.358176 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.870685D-01 - MO Center= -5.3D-18, -3.9D-18, 1.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.745573 1 P pz 13 -0.328303 1 P pz - 7 -0.261134 1 P pz 9 -0.234151 1 P py - - Vector 8 Occ=1.000000D+00 E=-2.870685D-01 - MO Center= 3.3D-16, -2.3D-16, -2.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.674904 1 P px 9 -0.394602 1 P py - 11 -0.297185 1 P px 5 -0.236383 1 P px - 12 0.173758 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.870685D-01 - MO Center= 7.4D-17, 1.3D-16, 4.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.636133 1 P py 8 0.393967 1 P px - 12 -0.280113 1 P py 10 0.235218 1 P pz - 6 -0.222804 1 P py 11 -0.173478 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.058188D-01 - MO Center= -1.4D-16, -1.4D-15, 1.5D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.241742 1 P py 9 1.102739 1 P py - 6 -0.268991 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.058188D-01 - MO Center= -3.3D-16, -3.7D-16, -9.0D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.243553 1 P pz 10 1.104347 1 P pz - 7 -0.269383 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.058188D-01 - MO Center= -4.3D-15, 1.3D-16, 4.2D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.242503 1 P px 8 1.103415 1 P px - 5 -0.269156 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.412903D-01 - MO Center= 4.2D-15, 1.6D-15, 8.6D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.840232 1 P s 3 1.504815 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.962645D-01 - MO Center= 5.4D-16, 4.3D-16, -2.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.280053 1 P dxy 16 -1.103743 1 P dxz - 18 -0.292771 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 5.962645D-01 - MO Center= -4.3D-17, 3.8D-16, 7.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.683120 1 P dyz 16 -0.332598 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 5.962645D-01 - MO Center= 2.3D-16, 2.2D-16, 1.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.288144 1 P dxz 15 1.133565 1 P dxy - 18 0.194568 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 5.962645D-01 - MO Center= -1.1D-16, 6.2D-17, 9.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.979750 1 P dzz 14 -0.591085 1 P dxx - 17 -0.388665 1 P dyy 15 0.226112 1 P dxy - 18 -0.167814 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 5.962645D-01 - MO Center= 4.8D-17, 9.9D-17, -9.2D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.911996 1 P dyy 14 -0.796345 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.195516D+00 - MO Center= 5.7D-17, 8.8D-18, 6.3D-18, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.887167 1 P s 14 2.590109 1 P dxx - 17 2.590109 1 P dyy 19 2.590109 1 P dzz - 2 0.630748 1 P s 1 0.203489 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.712495D+01 - MO Center= -3.2D-18, -3.3D-18, -4.2D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996814 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.603694D+00 - MO Center= 1.2D-16, 6.0D-17, 3.0D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.043996 1 P s 1 0.298335 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.756279D+00 - MO Center= 1.2D-17, -8.1D-17, 3.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.875682 1 P py 5 -0.468257 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.756279D+00 - MO Center= -7.7D-17, -6.0D-17, 1.7D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.713770 1 P px 7 -0.545697 1 P pz - 6 0.429907 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.756279D+00 - MO Center= -3.2D-17, 1.5D-17, -5.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.829637 1 P pz 5 0.513168 1 P px - 6 0.201082 1 P py - - Vector 6 Occ=1.000000D+00 E=-5.005129D-01 - MO Center= -1.0D-16, 1.7D-16, -1.6D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.643466 1 P s 4 -0.461087 1 P s - 2 0.360687 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.328308D-01 - MO Center= -6.2D-17, -1.7D-17, -9.1D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.656087 1 P pz 13 -0.451212 1 P pz - 7 -0.240060 1 P pz - - Vector 8 Occ=0.000000D+00 E=-1.328308D-01 - MO Center= -2.0D-16, -2.9D-16, -5.7D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.584374 1 P py 12 -0.401892 1 P py - 8 0.299577 1 P px 6 -0.213820 1 P py - 11 -0.206029 1 P px 10 0.152749 1 P pz - - Vector 9 Occ=0.000000D+00 E=-1.328308D-01 - MO Center= -9.6D-17, 1.2D-16, -1.4D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.596446 1 P px 11 -0.410195 1 P px - 9 -0.313105 1 P py 5 -0.218238 1 P px - 12 0.215332 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.554401D-01 - MO Center= 1.2D-16, -1.2D-16, 4.3D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.204012 1 P pz 10 1.174275 1 P pz - 7 -0.294043 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.554401D-01 - MO Center= -1.4D-16, -2.3D-15, 7.9D-17, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.204489 1 P py 9 1.174740 1 P py - 6 -0.294160 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.554401D-01 - MO Center= 4.0D-15, 4.3D-17, -4.7D-17, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.203290 1 P px 8 1.173570 1 P px - 5 -0.293867 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.969619D-01 - MO Center= -4.4D-15, 2.5D-15, -3.9D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.834558 1 P s 3 1.520963 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.027830D-01 - MO Center= 1.8D-16, 3.2D-16, 5.6D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.496777 1 P dyz 16 0.860235 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 7.027830D-01 - MO Center= 9.7D-17, 1.1D-16, -1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.283122 1 P dxz 15 -0.842703 1 P dxy - 18 -0.750994 1 P dyz 19 -0.160834 1 P dzz - - Vector 16 Occ=0.000000D+00 E= 7.027830D-01 - MO Center= 1.6D-16, 1.8D-17, -1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.180268 1 P dxy 19 -0.665460 1 P dzz - 17 0.460226 1 P dyy 16 0.378071 1 P dxz - 18 -0.265513 1 P dyz 14 0.205234 1 P dxx - - Vector 17 Occ=0.000000D+00 E= 7.027830D-01 - MO Center= -2.9D-17, -2.2D-17, 1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.957167 1 P dxx 17 -0.504705 1 P dyy - 19 -0.452463 1 P dzz 16 -0.383728 1 P dxz - 15 -0.311243 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 7.027830D-01 - MO Center= 8.9D-17, -1.8D-16, -1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.894360 1 P dxy 17 -0.727191 1 P dyy - 16 0.568689 1 P dxz 19 0.569609 1 P dzz - 18 -0.347165 1 P dyz 14 0.157582 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.247125D+00 - MO Center= 4.5D-17, -2.0D-17, -4.6D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.880327 1 P s 14 2.590358 1 P dxx - 17 2.590358 1 P dyy 19 2.590358 1 P dzz - 2 0.628336 1 P s 1 0.202785 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 9 8 11 - overlap 1.000 1.000 0.847 0.847 0.974 1.000 0.987 0.987 0.989 0.991 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 12 13 15 14 16 18 17 19 - overlap 0.994 0.990 1.000 0.740 0.735 0.642 0.586 0.784 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7502 (Exact = 3.7500) - - - Task times cpu: 2.0s wall: 2.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3PW91 (unpublished analog of B3LYP) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 166.3 - Time prior to 1st pass: 166.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1658534674 -3.41D+02 2.44D-02 3.80D-02 166.8 - 7.77D-03 1.81D-02 - d= 0,ls=0.0,diis 2 -341.1836832138 -1.78D-02 7.15D-03 3.11D-03 167.2 - 5.80D-03 2.50D-03 - d= 0,ls=0.0,diis 3 -341.1858404626 -2.16D-03 1.32D-03 1.73D-04 167.6 - 6.32D-04 1.15D-04 - d= 0,ls=0.0,diis 4 -341.1859233277 -8.29D-05 4.93D-05 1.05D-07 168.0 - 1.24D-04 6.78D-07 - d= 0,ls=0.0,diis 5 -341.1859238411 -5.13D-07 3.07D-06 3.82D-10 168.4 - 1.01D-05 3.65D-09 - d= 0,ls=0.0,diis 6 -341.1859238436 -2.56D-09 2.20D-07 2.47D-12 168.8 - 6.98D-08 3.22D-13 - - - Total DFT energy = -341.185923843624 - One electron energy = -471.468532463896 - Coulomb energy = 153.384676666209 - Exchange-Corr. energy = -23.102068045937 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989651 - - Total iterative time = 2.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.710975D+01 - MO Center= -7.2D-18, -6.2D-18, -4.5D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996751 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.594258D+00 - MO Center= -2.8D-17, 3.8D-17, -5.8D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.043644 1 P s 1 0.298365 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.756544D+00 - MO Center= -6.6D-17, -2.6D-17, 3.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.900075 1 P pz 5 -0.425951 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.756544D+00 - MO Center= 1.0D-16, -4.6D-17, 8.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.729487 1 P px 6 -0.581984 1 P py - 7 0.347455 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.756544D+00 - MO Center= -1.4D-18, 3.5D-17, 1.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.808000 1 P py 5 0.527253 1 P px - 7 0.246416 1 P pz - - Vector 6 Occ=1.000000D+00 E=-6.063109D-01 - MO Center= 4.2D-17, -1.4D-16, -1.0D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.610082 1 P s 4 -0.440565 1 P s - 2 0.357461 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.688439D-01 - MO Center= 1.2D-16, 6.8D-17, 4.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.740396 1 P py 12 -0.326334 1 P py - 6 -0.259219 1 P py 10 0.239962 1 P pz - - Vector 8 Occ=1.000000D+00 E=-2.688439D-01 - MO Center= -2.1D-16, 4.0D-17, 1.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.725757 1 P pz 13 -0.319882 1 P pz - 7 -0.254094 1 P pz 9 -0.254852 1 P py - 8 -0.152325 1 P px - - Vector 9 Occ=1.000000D+00 E=-2.688439D-01 - MO Center= 3.3D-16, 1.2D-16, 2.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.763259 1 P px 11 -0.336411 1 P px - 5 -0.267224 1 P px 10 0.174844 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.248377D-01 - MO Center= -7.4D-16, 1.9D-15, -6.1D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.191827 1 P pz 10 1.058612 1 P pz - 12 -0.331687 1 P py 9 -0.294613 1 P py - 7 -0.258124 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.248377D-01 - MO Center= -2.2D-16, -1.3D-15, -7.6D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.155601 1 P py 9 1.026435 1 P py - 11 0.365931 1 P px 8 0.325030 1 P px - 13 0.280773 1 P pz 6 -0.250278 1 P py - 10 0.249390 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.248377D-01 - MO Center= 6.3D-16, -3.5D-16, -2.3D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.181762 1 P px 8 1.049672 1 P px - 12 -0.320504 1 P py 9 -0.284680 1 P py - 5 -0.255944 1 P px 13 -0.221062 1 P pz - 10 -0.196353 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.622087D-01 - MO Center= 4.6D-16, -4.2D-16, 6.4D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.839592 1 P s 3 1.502525 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.148125D-01 - MO Center= 1.9D-16, 2.4D-17, -3.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.347046 1 P dxz 18 0.888555 1 P dyz - 17 0.359629 1 P dyy 19 -0.212250 1 P dzz - - Vector 15 Occ=0.000000D+00 E= 6.148125D-01 - MO Center= -7.1D-17, -2.5D-16, 9.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.887995 1 P dyy 18 -0.642734 1 P dyz - 19 -0.553854 1 P dzz 14 -0.334141 1 P dxx - 16 -0.310390 1 P dxz 15 0.276896 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 6.148125D-01 - MO Center= 4.4D-17, 1.7D-16, 4.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.338981 1 P dyz 16 -1.037697 1 P dxz - 17 0.180280 1 P dyy 15 0.175828 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 6.148125D-01 - MO Center= -3.6D-16, 3.1D-16, 3.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.699479 1 P dxy 17 -0.174523 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 6.148125D-01 - MO Center= 9.6D-17, 1.4D-17, 1.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.926773 1 P dxx 19 -0.788309 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.216722D+00 - MO Center= -2.5D-17, -3.1D-18, -9.1D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.888616 1 P s 14 2.590017 1 P dxx - 17 2.590017 1 P dyy 19 2.590017 1 P dzz - 2 0.631166 1 P s 1 0.203663 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.709616D+01 - MO Center= 1.0D-18, -1.2D-18, -7.1D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996787 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.580520D+00 - MO Center= 2.5D-17, -1.0D-16, 3.8D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044010 1 P s 1 0.298400 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.735700D+00 - MO Center= 9.2D-18, -4.3D-18, -1.7D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.685700 1 P px 6 0.563481 1 P py - 7 0.452289 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.735700D+00 - MO Center= -6.2D-17, 3.9D-17, -8.1D-19, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.707784 1 P py 5 0.683651 1 P px - 7 -0.154672 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.735700D+00 - MO Center= 7.5D-18, -2.3D-17, -5.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.873940 1 P pz 6 -0.416883 1 P py - 5 -0.233875 1 P px - - Vector 6 Occ=1.000000D+00 E=-4.773680D-01 - MO Center= -8.5D-17, -1.1D-16, 1.5D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.640720 1 P s 4 -0.457146 1 P s - 2 0.360129 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.082592D-01 - MO Center= 1.4D-16, 3.4D-16, 3.2D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.681113 1 P py 12 -0.448833 1 P py - 6 -0.247727 1 P py - - Vector 8 Occ=0.000000D+00 E=-1.082592D-01 - MO Center= 4.1D-17, -5.8D-17, 3.3D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.683317 1 P px 11 -0.450285 1 P px - 5 -0.248529 1 P px - - Vector 9 Occ=0.000000D+00 E=-1.082592D-01 - MO Center= 3.3D-16, -1.1D-16, -3.8D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.682995 1 P pz 13 -0.450073 1 P pz - 7 -0.248411 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.836265D-01 - MO Center= -1.6D-15, -7.5D-15, 4.6D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.179502 1 P py 9 1.139616 1 P py - 6 -0.284449 1 P py 11 0.250390 1 P px - 8 0.241923 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.836265D-01 - MO Center= -1.9D-15, 7.9D-16, 4.6D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.117628 1 P pz 10 1.079835 1 P pz - 11 -0.425389 1 P px 8 -0.411004 1 P px - 7 -0.269527 1 P pz 12 0.182705 1 P py - 9 0.176526 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.836265D-01 - MO Center= -8.5D-16, 1.4D-16, -3.0D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.104436 1 P px 8 1.067088 1 P px - 13 0.452579 1 P pz 10 0.437274 1 P pz - 5 -0.266346 1 P px 12 -0.197037 1 P py - 9 -0.190374 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.267851D-01 - MO Center= 3.9D-15, 6.8D-15, -4.5D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.835539 1 P s 3 1.520495 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.247126D-01 - MO Center= 1.7D-16, -3.7D-18, -9.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.692834 1 P dxz 15 0.346448 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 7.247126D-01 - MO Center= -5.7D-17, -2.2D-16, 3.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.709199 1 P dyz 15 -0.267444 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.247126D-01 - MO Center= -1.9D-16, 1.1D-16, -4.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.668309 1 P dxy 16 -0.354576 1 P dxz - 18 0.268460 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 7.247126D-01 - MO Center= 9.3D-17, -2.1D-17, -8.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.945074 1 P dzz 14 -0.752536 1 P dxx - 17 -0.192537 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 7.247126D-01 - MO Center= -5.0D-17, -3.5D-16, -1.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.975918 1 P dyy 14 -0.655041 1 P dxx - 19 -0.320877 1 P dzz 15 -0.157732 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.270939D+00 - MO Center= -3.1D-17, -8.3D-17, 4.3D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.880747 1 P s 14 2.590379 1 P dxx - 17 2.590379 1 P dyy 19 2.590379 1 P dzz - 2 0.628696 1 P s 1 0.202896 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 9 8 11 - overlap 1.000 1.000 0.892 0.864 0.936 1.000 0.950 0.942 0.956 0.804 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 12 13 14 18 15 16 17 19 - overlap 0.945 0.839 1.000 0.803 0.823 0.734 0.915 0.944 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7501 (Exact = 3.7500) - - - Task times cpu: 2.6s wall: 2.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.19430000 Hartree-Fock Exchange - 1.00000000 B97 (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 168.9 - Time prior to 1st pass: 168.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1479752117 -3.41D+02 2.53D-02 3.83D-02 169.4 - 6.85D-03 1.73D-02 - d= 0,ls=0.0,diis 2 -341.1674674975 -1.95D-02 6.80D-03 2.83D-03 169.9 - 6.70D-03 3.00D-03 - d= 0,ls=0.0,diis 3 -341.1696793528 -2.21D-03 1.55D-03 2.22D-04 170.4 - 6.14D-04 1.15D-04 - d= 0,ls=0.0,diis 4 -341.1697934711 -1.14D-04 5.66D-05 1.78D-07 170.9 - 1.45D-04 8.76D-07 - d= 0,ls=0.0,diis 5 -341.1697939858 -5.15D-07 3.60D-06 1.32D-09 171.3 - 8.39D-06 3.97D-09 - - - Total DFT energy = -341.169793985798 - One electron energy = -471.478168533951 - Coulomb energy = 153.397605524559 - Exchange-Corr. energy = -23.089230976405 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990175 - - Total iterative time = 2.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.707295D+01 - MO Center= -2.7D-18, -8.9D-19, -1.4D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996759 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.587526D+00 - MO Center= 4.4D-17, 1.2D-17, -6.1D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044085 1 P s 1 0.298495 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.747566D+00 - MO Center= -5.2D-18, -3.7D-17, 2.7D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.961957 1 P pz 6 0.231823 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.747566D+00 - MO Center= -3.8D-17, -2.2D-17, -2.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.707594 1 P py 5 0.655752 1 P px - 7 0.246879 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.747566D+00 - MO Center= -2.8D-17, -2.5D-17, 8.3D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.741008 1 P px 6 0.661224 1 P py - - Vector 6 Occ=1.000000D+00 E=-5.989043D-01 - MO Center= 4.2D-17, -1.3D-16, 2.6D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.620246 1 P s 4 -0.433492 1 P s - 2 0.357828 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.603401D-01 - MO Center= 6.7D-17, 1.2D-16, -1.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.787689 1 P pz 13 -0.335841 1 P pz - 7 -0.274940 1 P pz - - Vector 8 Occ=1.000000D+00 E=-2.603401D-01 - MO Center= -2.8D-17, 4.3D-16, 9.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.780915 1 P py 12 -0.332952 1 P py - 6 -0.272576 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.603401D-01 - MO Center= -2.2D-16, 2.7D-16, 1.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.777373 1 P px 11 -0.331442 1 P px - 5 -0.271339 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.334469D-01 - MO Center= 7.6D-16, -1.1D-15, 6.6D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.227554 1 P pz 10 1.083276 1 P pz - 7 -0.263542 1 P pz 12 -0.161417 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.334469D-01 - MO Center= -2.1D-15, -8.7D-15, -9.2D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.207298 1 P py 9 1.065401 1 P py - 11 0.283639 1 P px 6 -0.259194 1 P py - 8 0.250302 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.334469D-01 - MO Center= 5.3D-15, -1.2D-15, -7.2D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.205194 1 P px 8 1.063544 1 P px - 12 -0.264814 1 P py 5 -0.258742 1 P px - 9 -0.233690 1 P py 13 -0.176443 1 P pz - 10 -0.155705 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.734714D-01 - MO Center= -3.9D-15, 1.1D-14, -4.9D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.841244 1 P s 3 1.513466 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.198126D-01 - MO Center= 2.1D-17, 1.9D-16, -1.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.716356 1 P dyz 15 -0.206492 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 6.198126D-01 - MO Center= -4.1D-17, -2.2D-16, 7.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.787897 1 P dyy 16 0.749960 1 P dxz - 15 -0.666050 1 P dxy 14 -0.574455 1 P dxx - 19 -0.213443 1 P dzz - - Vector 16 Occ=0.000000D+00 E= 6.198126D-01 - MO Center= -1.7D-16, 5.2D-16, -1.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.327270 1 P dxy 16 -0.571610 1 P dxz - 17 0.515307 1 P dyy 14 -0.398129 1 P dxx - 18 0.189890 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 6.198126D-01 - MO Center= -9.5D-17, -9.4D-17, 3.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.968724 1 P dzz 14 -0.691512 1 P dxx - 17 -0.277213 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 6.198126D-01 - MO Center= 3.0D-16, 2.2D-16, 2.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.451280 1 P dxz 15 0.867144 1 P dxy - 17 -0.191264 1 P dyy 14 0.172474 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.219957D+00 - MO Center= -1.8D-18, -7.0D-17, -3.1D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.884724 1 P s 14 2.590317 1 P dxx - 17 2.590317 1 P dyy 19 2.590317 1 P dzz - 2 0.630242 1 P s 1 0.203252 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.705984D+01 - MO Center= 1.9D-18, 1.6D-18, 3.2D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996798 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.576070D+00 - MO Center= -2.1D-17, 4.9D-17, 1.6D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044241 1 P s 1 0.298452 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.728128D+00 - MO Center= 3.7D-18, 2.7D-17, -3.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.926670 1 P px 6 0.350451 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.728128D+00 - MO Center= -1.3D-17, 8.1D-18, -1.4D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.982250 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.728128D+00 - MO Center= 1.5D-17, -1.0D-16, -2.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.928612 1 P py 5 -0.336656 1 P px - - Vector 6 Occ=1.000000D+00 E=-4.701917D-01 - MO Center= 1.7D-17, -1.5D-16, 2.8D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.617642 1 P s 4 -0.505371 1 P s - 2 0.360047 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.149059D-01 - MO Center= 4.5D-17, -3.3D-17, -8.1D-18, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.626775 1 P pz 13 -0.501305 1 P pz - 7 -0.233809 1 P pz - - Vector 8 Occ=0.000000D+00 E=-1.149059D-01 - MO Center= -2.7D-17, 3.6D-16, 9.9D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.631318 1 P py 12 -0.504939 1 P py - 6 -0.235503 1 P py - - Vector 9 Occ=0.000000D+00 E=-1.149059D-01 - MO Center= -1.9D-16, -9.5D-17, -2.2D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.627291 1 P px 11 -0.501718 1 P px - 5 -0.234001 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.812928D-01 - MO Center= 1.7D-15, 2.0D-15, -1.1D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.164471 1 P pz 13 1.154451 1 P pz - 7 -0.293964 1 P pz 8 -0.202531 1 P px - 11 -0.200789 1 P px 9 -0.198363 1 P py - 12 -0.196656 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.812928D-01 - MO Center= -7.7D-15, -2.1D-14, -5.0D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.101471 1 P py 12 1.091994 1 P py - 8 0.396578 1 P px 11 0.393166 1 P px - 6 -0.278060 1 P py 10 0.256606 1 P pz - 13 0.254398 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.812928D-01 - MO Center= 1.9D-14, -7.7D-15, 1.9D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.112684 1 P px 11 1.103110 1 P px - 9 -0.428688 1 P py 12 -0.424999 1 P py - 5 -0.280891 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.954950D-01 - MO Center= -1.3D-14, 2.6D-14, 1.4D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.822887 1 P s 3 1.509258 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.375751D-01 - MO Center= -1.2D-16, 2.1D-17, -1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.019297 1 P dxz 17 -0.771617 1 P dyy - 19 0.431605 1 P dzz 14 0.340012 1 P dxx - 15 -0.314342 1 P dxy 18 0.260108 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 7.375751D-01 - MO Center= 2.2D-19, 7.1D-17, 6.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.706191 1 P dyz 16 -0.184822 1 P dxz - 15 0.176070 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.375751D-01 - MO Center= 1.8D-16, 1.1D-16, 3.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.206163 1 P dxz 17 0.619873 1 P dyy - 14 -0.522667 1 P dxx 15 -0.449476 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 7.375751D-01 - MO Center= 2.4D-17, 8.5D-16, 3.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.624956 1 P dxy 16 0.587338 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 7.375751D-01 - MO Center= -4.0D-16, 4.6D-17, -2.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.893921 1 P dzz 14 -0.781583 1 P dxx - 16 -0.356483 1 P dxz 15 0.166368 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.272630D+00 - MO Center= -2.0D-17, -6.8D-17, -4.5D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.886097 1 P s 14 2.589724 1 P dxx - 17 2.589724 1 P dyy 19 2.589724 1 P dzz - 2 0.627758 1 P s 1 0.202972 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 8 9 10 - overlap 1.000 1.000 0.917 0.853 0.933 0.999 0.988 0.980 0.981 0.950 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 15 16 14 18 17 19 - overlap 0.978 0.950 0.999 0.965 0.940 0.706 0.950 0.747 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7516 (Exact = 3.7500) - - - Task times cpu: 2.5s wall: 2.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-1 (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 171.5 - Time prior to 1st pass: 171.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1593025427 -3.41D+02 2.51D-02 3.75D-02 172.0 - 7.28D-03 1.76D-02 - d= 0,ls=0.0,diis 2 -341.1790989303 -1.98D-02 6.52D-03 2.64D-03 172.4 - 6.72D-03 2.96D-03 - d= 0,ls=0.0,diis 3 -341.1811989121 -2.10D-03 1.51D-03 2.11D-04 172.9 - 5.99D-04 1.06D-04 - d= 0,ls=0.0,diis 4 -341.1813079409 -1.09D-04 5.41D-05 1.73D-07 173.4 - 1.45D-04 9.08D-07 - d= 0,ls=0.0,diis 5 -341.1813084366 -4.96D-07 3.75D-06 1.31D-09 173.9 - 7.74D-06 3.60D-09 - - - Total DFT energy = -341.181308436600 - One electron energy = -471.472359094428 - Coulomb energy = 153.391519267573 - Exchange-Corr. energy = -23.100468609745 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990190 - - Total iterative time = 2.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.713866D+01 - MO Center= -2.0D-18, -2.5D-18, 7.8D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996783 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.604303D+00 - MO Center= -6.0D-17, -2.0D-17, -7.9D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044168 1 P s 1 0.298476 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.758336D+00 - MO Center= 2.0D-18, -2.7D-17, 7.9D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.927808 1 P pz 6 -0.283919 1 P py - 5 -0.224048 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.758336D+00 - MO Center= 9.1D-18, -6.9D-17, 4.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.947070 1 P px 6 -0.271007 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.758336D+00 - MO Center= 1.9D-17, 1.8D-17, 9.9D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.915194 1 P py 7 0.330997 1 P pz - 5 0.210940 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.028260D-01 - MO Center= -9.8D-17, -2.5D-16, 2.3D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.621248 1 P s 4 -0.433381 1 P s - 2 0.357833 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.619270D-01 - MO Center= -3.3D-16, 1.3D-16, -5.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.773851 1 P px 11 -0.329670 1 P px - 5 -0.270103 1 P px 10 0.162767 1 P pz - - Vector 8 Occ=1.000000D+00 E=-2.619270D-01 - MO Center= -6.4D-17, 2.4D-17, -8.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.696650 1 P pz 9 0.352498 1 P py - 13 -0.296781 1 P pz 7 -0.243157 1 P pz - 12 -0.150169 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.619270D-01 - MO Center= 2.1D-17, 8.4D-17, -5.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.707872 1 P py 10 -0.338782 1 P pz - 12 -0.301562 1 P py 6 -0.247074 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.366384D-01 - MO Center= 8.4D-16, 6.7D-15, 3.8D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.084704 1 P py 9 0.957062 1 P py - 13 0.600554 1 P pz 10 0.529885 1 P pz - 6 -0.232838 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.366384D-01 - MO Center= -4.9D-16, -1.9D-15, 3.4D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.091647 1 P pz 10 0.963189 1 P pz - 12 -0.590702 1 P py 9 -0.521192 1 P py - 7 -0.234329 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.366384D-01 - MO Center= 8.2D-15, -1.2D-15, 2.0D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.234497 1 P px 8 1.089229 1 P px - 5 -0.264992 1 P px 12 -0.168450 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.772144D-01 - MO Center= -8.3D-15, -3.7D-15, -7.6D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.841269 1 P s 3 1.514337 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.251183D-01 - MO Center= 3.6D-17, 1.6D-16, 1.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.262956 1 P dxz 15 1.114213 1 P dxy - 18 -0.358991 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 6.251183D-01 - MO Center= 3.0D-17, 1.4D-16, -5.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.684818 1 P dyz 16 0.302397 1 P dxz - 15 0.187506 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 6.251183D-01 - MO Center= 3.2D-16, 1.3D-16, -1.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.276225 1 P dxy 16 -1.143635 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 6.251183D-01 - MO Center= 3.1D-17, 2.7D-16, 6.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.885139 1 P dyy 19 -0.825170 1 P dzz - 15 0.203312 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 6.251183D-01 - MO Center= -1.5D-16, 1.1D-16, 1.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.986575 1 P dxx 19 -0.554270 1 P dzz - 17 -0.432306 1 P dyy 15 -0.230833 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.226571D+00 - MO Center= 2.3D-17, 1.1D-16, -2.6D-18, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.884390 1 P s 14 2.590338 1 P dxx + 3 5.884883 1 P s 14 2.590338 1 P dxx 17 2.590338 1 P dyy 19 2.590338 1 P dzz - 2 0.630104 1 P s 1 0.203165 1 P s - - + 2 0.632792 1 P s 1 0.204099 1 P s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.712550D+01 - MO Center= 1.6D-18, -1.2D-18, -4.7D-19, r^2= 4.1D-03 + + Vector 1 Occ=1.000000D+00 E=-7.638783D+01 + MO Center= 1.9D-18, 1.6D-18, 2.2D-19, r^2= 4.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.996824 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.592737D+00 - MO Center= -2.5D-17, -2.7D-17, 5.1D-17, r^2= 9.0D-02 + 1 0.996803 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.297902D+00 + MO Center= 8.9D-17, 8.0D-17, 1.6D-16, r^2= 9.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.044233 1 P s 1 0.298399 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.738679D+00 - MO Center= 3.9D-17, 8.5D-18, -4.7D-17, r^2= 8.3D-02 + 2 1.041725 1 P s 1 0.297502 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.521350D+00 + MO Center= -7.5D-17, 3.1D-17, -3.4D-17, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.746948 1 P pz 5 -0.658949 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.738679D+00 - MO Center= -2.4D-17, 1.0D-17, -2.7D-17, r^2= 8.3D-02 + 6 0.731456 1 P py 5 -0.606452 1 P px + 7 -0.297381 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.521350D+00 + MO Center= -4.4D-19, 6.0D-17, -6.7D-17, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.742524 1 P px 7 0.653711 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.738679D+00 - MO Center= 3.4D-18, -1.3D-18, 1.5D-17, r^2= 8.3D-02 + 7 0.945773 1 P pz 5 -0.262525 1 P px + 6 0.166854 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.521350D+00 + MO Center= -7.5D-17, -6.9D-17, -2.5D-17, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.989246 1 P py - - Vector 6 Occ=1.000000D+00 E=-4.733402D-01 - MO Center= -3.4D-16, -4.7D-17, 2.0D-16, r^2= 1.3D+00 + 5 0.744677 1 P px 6 0.654507 1 P py + + Vector 6 Occ=1.000000D+00 E=-3.905384D-01 + MO Center= 6.8D-17, 6.0D-17, 3.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.621052 1 P s 4 -0.509744 1 P s - 2 0.360626 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.133086D-01 - MO Center= 1.6D-16, 7.1D-17, -1.8D-16, r^2= 2.3D+00 + 3 0.665383 1 P s 4 -0.460891 1 P s + 2 0.365772 1 P s + + Vector 7 Occ=0.000000D+00 E=-9.091872D-02 + MO Center= 1.1D-16, -8.1D-17, -1.1D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.606419 1 P pz 13 -0.490093 1 P pz - 7 -0.226686 1 P pz 9 0.158520 1 P py - - Vector 8 Occ=0.000000D+00 E=-1.133086D-01 - MO Center= -1.0D-16, -5.4D-17, 8.4D-17, r^2= 2.3D+00 + 9 0.682572 1 P py 12 -0.438519 1 P py + 6 -0.248452 1 P py + + Vector 8 Occ=0.000000D+00 E=-9.091872D-02 + MO Center= -5.9D-17, -5.5D-17, 2.1D-18, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.567211 1 P py 12 -0.458406 1 P py - 8 -0.242675 1 P px 6 -0.212029 1 P py - 11 0.196124 1 P px - - Vector 9 Occ=0.000000D+00 E=-1.133086D-01 - MO Center= 1.6D-16, 8.1D-17, -5.0D-17, r^2= 2.3D+00 + 8 0.686638 1 P px 11 -0.441131 1 P px + 5 -0.249932 1 P px + + Vector 9 Occ=0.000000D+00 E=-9.091872D-02 + MO Center= -1.1D-16, -1.3D-16, -6.2D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.577911 1 P px 11 -0.467054 1 P px - 9 0.222244 1 P py 5 -0.216029 1 P px - 12 -0.179612 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.875714D-01 - MO Center= 1.2D-15, -7.1D-15, 1.6D-14, r^2= 4.1D+00 + 10 0.676788 1 P pz 13 -0.434802 1 P pz + 7 -0.246346 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.814154D-01 + MO Center= 4.0D-15, 4.0D-15, 1.8D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.096197 1 P pz 13 1.084231 1 P pz - 9 -0.481326 1 P py 12 -0.476071 1 P py - 7 -0.277042 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.875714D-01 - MO Center= 1.6D-16, 8.3D-15, 3.5D-15, r^2= 4.1D+00 + 11 0.819855 1 P px 12 0.814450 1 P py + 8 0.787734 1 P px 9 0.782541 1 P py + 13 0.366354 1 P pz 10 0.352001 1 P pz + 5 -0.196929 1 P px 6 -0.195631 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.814154D-01 + MO Center= 1.5D-15, -2.2D-15, 1.2D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.099259 1 P py 12 1.087259 1 P py - 10 0.479624 1 P pz 13 0.474388 1 P pz - 6 -0.277816 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.875714D-01 - MO Center= -2.8D-14, -9.0D-17, 2.2D-15, r^2= 4.1D+00 + 12 0.885734 1 P py 9 0.851032 1 P py + 11 -0.652023 1 P px 8 -0.626478 1 P px + 13 -0.509949 1 P pz 10 -0.489970 1 P pz + 6 -0.212753 1 P py 5 0.156616 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.814154D-01 + MO Center= -2.2D-15, 4.7D-16, 3.8D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.196524 1 P px 11 1.183462 1 P px - 5 -0.302398 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.931134D-01 - MO Center= 2.6D-14, -1.2D-15, -2.1D-14, r^2= 2.9D+00 + 13 1.037035 1 P pz 10 0.996406 1 P pz + 11 -0.610254 1 P px 8 -0.586346 1 P px + 7 -0.249096 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.344391D-01 + MO Center= -3.1D-15, -2.4D-15, -6.6D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.821670 1 P s 3 1.508974 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.428512D-01 - MO Center= 1.7D-16, 1.7D-16, 2.6D-16, r^2= 8.9D-01 + 4 1.834543 1 P s 3 1.552048 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.257617D-01 + MO Center= 9.8D-17, 3.8D-16, -1.4D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.274505 1 P dyz 16 1.152654 1 P dxz - 15 -0.179113 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 7.428512D-01 - MO Center= -6.7D-17, 5.5D-17, -2.4D-16, r^2= 8.9D-01 + 19 0.841864 1 P dzz 17 -0.754246 1 P dyy + 16 0.503365 1 P dxz 18 0.353859 1 P dyz + 15 -0.225409 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 7.257617D-01 + MO Center= 1.2D-16, -3.2D-17, 3.4D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.284735 1 P dxz 18 -1.146628 1 P dyz - 15 0.154483 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.428512D-01 - MO Center= 3.1D-16, 3.0D-16, 9.2D-18, r^2= 8.9D-01 + 14 0.993119 1 P dxx 17 -0.555564 1 P dyy + 19 -0.437555 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 7.257617D-01 + MO Center= -2.3D-17, 1.0D-16, -3.5D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.700983 1 P dxy 18 0.241819 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 7.428512D-01 - MO Center= 5.5D-17, -2.0D-18, -1.5D-16, r^2= 8.9D-01 + 16 1.111657 1 P dxz 18 0.841308 1 P dyz + 15 -0.792481 1 P dxy 17 0.338959 1 P dyy + 19 -0.314146 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 7.257617D-01 + MO Center= 2.6D-16, -1.4D-16, -1.3D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.990162 1 P dyy 19 -0.584544 1 P dzz - 14 -0.405618 1 P dxx 15 -0.155609 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 7.428512D-01 - MO Center= -9.4D-17, 2.7D-17, 1.3D-16, r^2= 8.9D-01 + 15 1.521027 1 P dxy 16 0.693461 1 P dxz + 18 0.426401 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 7.257617D-01 + MO Center= 1.5D-16, -2.1D-16, -9.7D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.909703 1 P dxx 19 -0.797806 1 P dzz - 15 -0.162778 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.277353D+00 - MO Center= -2.4D-17, -6.0D-18, -8.4D-18, r^2= 7.5D-01 + 18 1.402668 1 P dyz 16 -1.011904 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.229751D+00 + MO Center= 2.7D-17, 6.6D-17, 7.6D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 5.885812 1 P s 14 2.589667 1 P dxx - 17 2.589667 1 P dyy 19 2.589667 1 P dzz - 2 0.627370 1 P s 1 0.202863 1 P s - + 3 5.869850 1 P s 14 2.591010 1 P dxx + 17 2.591010 1 P dyy 19 2.591010 1 P dzz + 2 0.628681 1 P s 1 0.202718 1 P s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 9 7 8 11 - overlap 1.000 1.000 0.850 0.837 0.958 0.999 0.836 0.935 0.832 0.983 + beta 1 2 5 4 3 6 7 8 9 11 + overlap 1.000 1.000 0.997 0.959 0.961 1.000 0.898 0.925 0.899 0.766 alpha 11 12 13 14 15 16 17 18 19 - beta 10 12 13 15 14 16 17 18 19 - overlap 0.974 0.976 0.999 0.731 0.828 0.720 0.914 0.940 1.000 + beta 12 12 13 14 15 17 17 18 19 + overlap 0.725 0.670 1.000 0.709 0.779 0.688 0.624 0.911 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7518 (Exact = 3.7500) - - - Task times cpu: 2.5s wall: 2.5s + = 3.7502 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.25E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 +dft: gues 1 1 1 3.30E-2 3.40E-2 3.50E-2 3.43E-2 3.43E-2 3.43E-2 3.43E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.80E-2 0.0 0.0 0.0 +dft:xcrho 35 47 55 3.10E-2 3.40E-2 3.80E-2 3.22E-2 3.30E-2 3.42E-2 6.22E-4 0.0 0.0 0.0 +dft:tabcd 35 47 55 4.60E-2 4.75E-2 5.00E-2 4.55E-2 4.66E-2 4.74E-2 8.62E-4 0.0 0.0 0.0 +dft:ebf 35 47 55 1.70E-2 1.97E-2 2.20E-2 2.00E-2 2.04E-2 2.05E-2 3.73E-4 0.0 0.0 0.0 +dft:excf 35 47 55 3.00E-3 5.00E-3 8.00E-3 6.78E-3 7.06E-3 7.29E-3 1.32E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 7.21E-4 7.21E-4 7.23E-4 6.57E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.96E-5 4.09E-5 4.36E-5 8.73E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 5.00E-4 1.00E-3 9.88E-4 9.89E-4 9.92E-4 9.92E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.25E-3 3.00E-3 3.45E-3 3.45E-3 3.45E-3 6.90E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.81E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 2.45E-3 2.52E-3 2.54E-3 3.35E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 2.50E-3 4.00E-3 5.80E-3 5.82E-3 5.82E-3 5.82E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.18 0.18 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 +dft:total 1 1 1 0.19 0.19 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 9.42D-05s + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.194300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F T T F 0.000000 1.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -34450,12 +3091,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -34467,7 +3108,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -34482,7 +3123,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -34491,18 +3132,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-2 (PJ Wilson, TJ Bradley, DJ Tozer, J.Chem.Phys. 115, 9233 (2001) doi:10.1063/1.1412605) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -340.59105084 - + Non-variational initial energy ------------------------------ @@ -34511,2896 +3146,483 @@ set dft:direct F 2-e energy = 130.781547 HOMO = -0.168362 LUMO = -0.168362 + + Time after variat. SCF: 0.6 + Time prior to 1st pass: 0.6 - Time after variat. SCF: 174.0 - Time prior to 1st pass: 174.0 + #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 + Heap Space remaining (MW): 12.90 12899962 Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.2066808907 -3.41D+02 2.64D-02 3.85D-02 174.5 - 6.29D-03 1.35D-02 - d= 0,ls=0.0,diis 2 -341.2293133295 -2.26D-02 5.93D-03 2.51D-03 174.9 - 6.96D-03 3.39D-03 - d= 0,ls=0.0,diis 3 -341.2313824225 -2.07D-03 1.32D-03 1.46D-04 175.4 - 2.70D-04 6.47D-05 - d= 0,ls=0.0,diis 4 -341.2314605218 -7.81D-05 6.45D-05 2.37D-07 175.9 - 1.64D-04 1.17D-06 - d= 0,ls=0.0,diis 5 -341.2314610966 -5.75D-07 5.12D-06 1.87D-09 176.4 - 6.82D-06 3.11D-09 + d= 0,ls=0.0,diis 1 -340.4155211612 -3.40D+02 2.06D-02 3.08D-02 0.7 + 5.84D-03 1.62D-02 + d= 0,ls=0.0,diis 2 -340.4283656491 -1.28D-02 6.22D-03 2.16D-03 0.7 + 5.46D-03 1.92D-03 + d= 0,ls=0.0,diis 3 -340.4300136240 -1.65D-03 1.61D-03 2.42D-04 0.8 + 6.91D-04 1.25D-04 + d= 0,ls=0.0,diis 4 -340.4301439010 -1.30D-04 7.57D-05 2.46D-07 0.8 + 1.98D-04 1.52D-06 + d= 0,ls=0.0,diis 5 -340.4301450880 -1.19D-06 3.88D-06 1.12D-09 0.8 + 1.95D-05 1.36D-08 + d= 0,ls=0.0,diis 6 -340.4301450967 -8.65D-09 4.55D-07 1.62D-11 0.9 + 1.66D-07 5.21D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -341.231461096624 - One electron energy = -471.610602550679 - Coulomb energy = 153.546501035977 - Exchange-Corr. energy = -23.167359581921 + Total DFT energy = -340.430145096704 + One electron energy = -471.192678954979 + Coulomb energy = 153.086995667631 + Exchange-Corr. energy = -22.324461809355 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 14.999999990918 - - Total iterative time = 2.4s + Numeric. integr. density = 14.999999988607 + Total iterative time = 0.3s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.713157D+01 - MO Center= -2.3D-18, -2.4D-18, -9.4D-19, r^2= 4.1D-03 + + Vector 1 Occ=1.000000D+00 E=-7.701927D+01 + MO Center= -2.7D-18, -2.9D-18, -9.2D-19, r^2= 4.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.996733 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.620555D+00 - MO Center= 5.7D-17, 7.4D-17, -6.9D-17, r^2= 9.0D-02 + 1 0.996765 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.539913D+00 + MO Center= 6.2D-17, 8.0D-17, 1.1D-16, r^2= 9.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.045436 1 P s 1 0.299016 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.776398D+00 - MO Center= -2.9D-17, -1.4D-17, 3.6D-18, r^2= 8.3D-02 + 2 1.043780 1 P s 1 0.298381 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.698182D+00 + MO Center= -7.5D-17, -3.9D-17, -1.4D-17, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.823607 1 P pz 5 -0.406222 1 P px - 6 0.386754 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.776398D+00 - MO Center= -3.8D-17, -7.1D-17, 1.9D-17, r^2= 8.3D-02 + 6 0.819322 1 P py 5 0.563313 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.698182D+00 + MO Center= -9.4D-18, -3.8D-17, -2.6D-17, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.830043 1 P py 7 -0.502091 1 P pz - 5 -0.227717 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.776398D+00 - MO Center= -1.4D-17, -1.1D-17, 2.9D-17, r^2= 8.3D-02 + 5 0.703824 1 P px 6 -0.513341 1 P py + 7 0.481900 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.698182D+00 + MO Center= 1.2D-17, -1.9D-18, 1.5D-17, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.880938 1 P px 6 0.392903 1 P py - 7 0.249998 1 P pz - - Vector 6 Occ=1.000000D+00 E=-6.050441D-01 - MO Center= -4.5D-16, -1.0D-16, 6.6D-17, r^2= 1.2D+00 + 7 0.869702 1 P pz 5 -0.422404 1 P px + 6 0.237293 1 P py + + Vector 6 Occ=1.000000D+00 E=-5.766305D-01 + MO Center= -3.1D-16, -6.0D-17, -1.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.609202 1 P s 4 -0.429074 1 P s - 2 0.355106 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.633480D-01 - MO Center= 3.1D-17, -7.4D-18, -1.4D-16, r^2= 1.7D+00 + 3 0.590605 1 P s 4 -0.449670 1 P s + 2 0.355988 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.419559D-01 + MO Center= 1.3D-17, -2.1D-16, 5.8D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.641802 1 P pz 8 -0.391553 1 P px - 9 0.280085 1 P py 13 -0.260011 1 P pz - 7 -0.222075 1 P pz 11 0.158629 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.633480D-01 - MO Center= 3.0D-16, -6.8D-17, 2.1D-16, r^2= 1.7D+00 + 9 0.560912 1 P py 10 -0.425068 1 P pz + 8 0.310041 1 P px 12 -0.264385 1 P py + 13 0.200356 1 P pz 6 -0.197906 1 P py + + Vector 8 Occ=1.000000D+00 E=-2.419559D-01 + MO Center= 1.0D-16, 1.3D-16, 6.5D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.640125 1 P px 10 0.458150 1 P pz - 11 -0.259332 1 P px 5 -0.221495 1 P px - 13 -0.185609 1 P pz 7 -0.158528 1 P pz - 9 -0.154949 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.633480D-01 - MO Center= -5.6D-17, 3.4D-17, -8.1D-18, r^2= 1.7D+00 + 10 0.616040 1 P pz 9 0.460196 1 P py + 13 -0.290370 1 P pz 7 -0.217357 1 P pz + 12 -0.216913 1 P py 6 -0.162371 1 P py + + Vector 9 Occ=1.000000D+00 E=-2.419559D-01 + MO Center= 3.6D-16, 1.2D-16, 1.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.735672 1 P py 12 -0.298041 1 P py - 8 0.283896 1 P px 6 -0.254556 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.433557D-01 - MO Center= -4.6D-17, 4.3D-16, -7.2D-15, r^2= 4.6D+00 + 8 0.703676 1 P px 11 -0.331678 1 P px + 9 -0.255007 1 P py 5 -0.248278 1 P px + 10 0.176753 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.413819D-01 + MO Center= 6.6D-16, 5.0D-18, -5.0D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.247891 1 P pz 10 1.090441 1 P pz - 7 -0.263381 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.433557D-01 - MO Center= -6.0D-16, -1.5D-15, -1.2D-16, r^2= 4.6D+00 + 11 0.996509 1 P px 8 0.897041 1 P px + 13 -0.706879 1 P pz 10 -0.636321 1 P pz + 5 -0.219932 1 P px 12 0.208555 1 P py + 9 0.187738 1 P py 7 0.156010 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.413819D-01 + MO Center= -6.5D-15, 2.0D-15, -8.8D-15, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.155409 1 P py 9 1.009628 1 P py - 11 0.472140 1 P px 8 0.412569 1 P px - 6 -0.243862 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.433557D-01 - MO Center= -6.8D-16, 1.9D-16, 2.7D-17, r^2= 4.6D+00 + 13 0.969237 1 P pz 10 0.872491 1 P pz + 11 0.736395 1 P px 8 0.662891 1 P px + 12 -0.233468 1 P py 7 -0.213913 1 P pz + 9 -0.210164 1 P py 5 -0.162524 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.413819D-01 + MO Center= -4.9D-18, -7.3D-16, -1.7D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.157171 1 P px 8 1.011167 1 P px - 12 -0.471448 1 P py 9 -0.411964 1 P py - 5 -0.244234 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.826566D-01 - MO Center= 1.2D-15, 1.0D-15, 7.0D-15, r^2= 3.0D+00 + 12 1.199250 1 P py 9 1.079545 1 P py + 13 0.311618 1 P pz 10 0.280514 1 P pz + 6 -0.264677 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.851593D-01 + MO Center= 5.6D-15, -1.6D-15, 9.2D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.842303 1 P s 3 1.497048 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.216774D-01 - MO Center= 2.3D-19, -1.2D-16, 3.3D-16, r^2= 8.9D-01 + 4 1.837405 1 P s 3 1.492156 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.407294D-01 + MO Center= -5.0D-17, -1.6D-16, 7.7D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.657891 1 P dyz 16 -0.415911 1 P dxz - 15 -0.179040 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 6.216774D-01 - MO Center= 5.1D-17, 4.0D-17, 1.9D-16, r^2= 8.9D-01 + 14 0.996815 1 P dxx 19 -0.566758 1 P dzz + 17 -0.430057 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.407294D-01 + MO Center= 1.3D-17, 4.0D-17, 8.7D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.109324 1 P dxz 19 0.741713 1 P dzz - 17 -0.409914 1 P dyy 14 -0.331799 1 P dxx - 15 0.303348 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 6.216774D-01 - MO Center= 5.2D-17, 2.9D-17, -7.3D-17, r^2= 8.9D-01 + 17 0.901818 1 P dyy 19 -0.822925 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 6.407294D-01 + MO Center= 6.8D-16, -1.8D-16, -1.9D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.155818 1 P dxz 19 -0.658993 1 P dzz - 18 0.472152 1 P dyz 14 0.392918 1 P dxx - 15 0.349649 1 P dxy 17 0.266075 1 P dyy - - Vector 17 Occ=0.000000D+00 E= 6.216774D-01 - MO Center= 3.2D-17, -4.8D-17, -3.0D-18, r^2= 8.9D-01 + 16 1.648007 1 P dxz 15 0.437161 1 P dxy + 18 -0.302682 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.407294D-01 + MO Center= 2.3D-16, 6.0D-16, 3.4D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.865768 1 P dyy 14 0.854408 1 P dxx - 15 -0.164763 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 6.216774D-01 - MO Center= 2.1D-16, 2.3D-16, -7.1D-17, r^2= 8.9D-01 + 15 1.510021 1 P dxy 18 0.808709 1 P dyz + 16 -0.252898 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 6.407294D-01 + MO Center= 6.4D-17, 2.2D-16, -3.1D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.651219 1 P dxy 16 -0.502540 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.238403D+00 - MO Center= -7.3D-17, -6.2D-17, -3.1D-17, r^2= 7.5D-01 + 18 1.500063 1 P dyz 15 -0.726659 1 P dxy + 16 0.466913 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.255480D+00 + MO Center= -3.3D-17, -3.6D-17, -3.4D-17, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 5.889983 1 P s 14 2.589894 1 P dxx - 17 2.589894 1 P dyy 19 2.589894 1 P dzz - 2 0.629813 1 P s 1 0.203281 1 P s - - + 3 5.893226 1 P s 14 2.589654 1 P dxx + 17 2.589654 1 P dyy 19 2.589654 1 P dzz + 2 0.631745 1 P s 1 0.203925 1 P s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.711771D+01 - MO Center= 8.0D-19, -3.2D-18, 8.0D-20, r^2= 4.1D-03 + + Vector 1 Occ=1.000000D+00 E=-7.700614D+01 + MO Center= -2.3D-18, -1.2D-18, -1.9D-18, r^2= 4.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.996777 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.610815D+00 - MO Center= -2.2D-17, 2.6D-17, 9.7D-17, r^2= 9.0D-02 + 1 0.996805 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.527054D+00 + MO Center= -9.7D-17, -2.1D-17, 1.3D-16, r^2= 9.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.045379 1 P s 1 0.298891 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.757666D+00 - MO Center= -2.6D-17, -7.2D-17, -1.3D-16, r^2= 8.3D-02 + 2 1.044295 1 P s 1 0.298460 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.677261D+00 + MO Center= 2.9D-17, 6.4D-17, -4.5D-17, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.700713 1 P py 7 0.700703 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.757666D+00 - MO Center= -2.9D-17, -2.7D-18, -1.1D-17, r^2= 8.3D-02 + 6 0.723620 1 P py 7 -0.531637 1 P pz + 5 0.431449 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.677261D+00 + MO Center= -7.0D-19, -1.9D-17, 9.4D-19, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.654220 1 P py 7 -0.581073 1 P pz - 5 -0.477353 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.757666D+00 - MO Center= 5.3D-17, 4.6D-17, -4.2D-18, r^2= 8.3D-02 + 5 0.810390 1 P px 7 0.576286 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.677261D+00 + MO Center= 5.1D-17, -8.0D-17, -4.2D-17, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.868400 1 P px 7 -0.406059 1 P pz - 6 0.272971 1 P py - - Vector 6 Occ=1.000000D+00 E=-4.692843D-01 - MO Center= -9.4D-17, 5.8D-17, 1.1D-16, r^2= 1.3D+00 + 6 0.682064 1 P py 7 0.614547 1 P pz + 5 -0.386695 1 P px + + Vector 6 Occ=1.000000D+00 E=-4.150542D-01 + MO Center= -3.6D-16, 1.4D-16, -2.8D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.598029 1 P s 4 -0.526396 1 P s - 2 0.357871 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.135362D-01 - MO Center= 5.3D-17, 5.1D-18, -8.8D-18, r^2= 2.3D+00 + 3 0.620295 1 P s 4 -0.478976 1 P s + 2 0.358766 1 P s + + Vector 7 Occ=0.000000D+00 E=-5.801735D-02 + MO Center= -1.6D-16, 1.3D-16, -2.8D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.613520 1 P py 12 -0.521537 1 P py - 6 -0.229954 1 P py - - Vector 8 Occ=0.000000D+00 E=-1.135362D-01 - MO Center= -1.4D-16, -4.8D-17, -1.1D-16, r^2= 2.3D+00 + 10 0.483787 1 P pz 13 -0.405889 1 P pz + 9 0.292867 1 P py 8 -0.251311 1 P px + 12 -0.245710 1 P py 11 0.210845 1 P px + 7 -0.181701 1 P pz + + Vector 8 Occ=0.000000D+00 E=-5.801735D-02 + MO Center= 7.3D-18, 1.8D-16, -1.0D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.483778 1 P px 11 -0.411247 1 P px - 10 0.379702 1 P pz 13 -0.322775 1 P pz - 5 -0.181325 1 P px - - Vector 9 Occ=0.000000D+00 E=-1.135362D-01 - MO Center= 1.1D-16, -5.7D-18, -1.7D-16, r^2= 2.3D+00 + 9 0.442231 1 P py 8 0.430667 1 P px + 12 -0.371024 1 P py 11 -0.361322 1 P px + 6 -0.166094 1 P py 5 -0.161750 1 P px + + Vector 9 Occ=0.000000D+00 E=-5.801735D-02 + MO Center= 1.1D-16, -1.9D-16, 1.7D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.483215 1 P pz 13 -0.410768 1 P pz - 8 -0.378220 1 P px 11 0.321515 1 P px - 7 -0.181114 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.887866D-01 - MO Center= -1.3D-15, -3.4D-16, 2.3D-15, r^2= 4.0D+00 + 10 0.383396 1 P pz 8 0.366533 1 P px + 13 -0.321663 1 P pz 9 -0.318808 1 P py + 11 -0.307515 1 P px 12 0.267475 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.078658D-01 + MO Center= 9.5D-17, -2.4D-15, -1.5D-15, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.039710 1 P pz 13 1.016703 1 P pz - 8 -0.587173 1 P px 11 -0.574179 1 P px - 7 -0.262447 1 P pz 9 -0.179557 1 P py - 12 -0.175584 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.887866D-01 - MO Center= -1.2D-14, 1.9D-14, -3.7D-15, r^2= 4.0D+00 + 9 1.006506 1 P py 12 0.987166 1 P py + 10 0.651952 1 P pz 13 0.639425 1 P pz + 6 -0.254791 1 P py 7 -0.165038 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.078658D-01 + MO Center= -2.2D-15, -7.5D-16, 7.7D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.993808 1 P py 12 0.971817 1 P py - 8 -0.656313 1 P px 11 -0.641790 1 P px - 6 -0.250860 1 P py 10 -0.199021 1 P pz - 13 -0.194617 1 P pz 5 0.165669 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.887866D-01 - MO Center= -2.6D-14, -2.1D-14, -1.8D-14, r^2= 4.0D+00 + 8 1.102990 1 P px 11 1.081797 1 P px + 9 0.352546 1 P py 12 0.345772 1 P py + 10 -0.335360 1 P pz 13 -0.328917 1 P pz + 5 -0.279216 1 P px + + Vector 12 Occ=0.000000D+00 E= 3.078658D-01 + MO Center= -5.5D-16, 5.4D-16, -8.9D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.826130 1 P px 11 0.807850 1 P px - 9 0.661903 1 P py 12 0.647256 1 P py - 10 0.580864 1 P pz 13 0.568011 1 P pz - 5 -0.208535 1 P px 6 -0.167080 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.920481D-01 - MO Center= 3.9D-14, 2.7D-15, 2.0D-14, r^2= 2.9D+00 + 10 0.956993 1 P pz 13 0.938605 1 P pz + 9 -0.562140 1 P py 12 -0.551338 1 P py + 8 0.470645 1 P px 11 0.461602 1 P px + 7 -0.242257 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.646472D-01 + MO Center= 2.2D-15, 2.4D-15, 1.7D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.816924 1 P s 3 1.500437 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.489360D-01 - MO Center= 9.2D-17, 7.9D-17, 8.9D-17, r^2= 8.9D-01 + 4 1.829988 1 P s 3 1.512066 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.861063D-01 + MO Center= 2.4D-16, 1.1D-17, 1.4D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.273817 1 P dxy 18 1.168081 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 7.489360D-01 - MO Center= 2.1D-17, -2.7D-17, 5.3D-17, r^2= 8.9D-01 + 14 0.919372 1 P dxx 19 -0.797361 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 7.861063D-01 + MO Center= 4.6D-17, 7.8D-17, 3.7D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.265784 1 P dyz 15 -1.137080 1 P dxy - 16 0.245175 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 7.489360D-01 - MO Center= -2.2D-16, -2.3D-16, -2.6D-16, r^2= 8.9D-01 + 17 0.970312 1 P dyy 19 -0.586219 1 P dzz + 14 -0.384094 1 P dxx 15 0.306744 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 7.861063D-01 + MO Center= 3.0D-17, 8.0D-17, -4.0D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.547894 1 P dxz 17 -0.388265 1 P dyy - 14 0.312787 1 P dxx 15 0.250165 1 P dxy - 18 -0.181317 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 7.489360D-01 - MO Center= -3.5D-17, -2.3D-16, 1.2D-16, r^2= 8.9D-01 + 18 1.500199 1 P dyz 16 0.841544 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 7.861063D-01 + MO Center= 2.8D-16, -3.2D-16, 2.2D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.841831 1 P dxx 17 -0.719346 1 P dyy - 16 -0.710012 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 7.489360D-01 - MO Center= -6.5D-17, -4.3D-17, -3.1D-16, r^2= 8.9D-01 + 15 1.522487 1 P dxy 16 -0.657599 1 P dxz + 18 0.431345 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 7.861063D-01 + MO Center= 1.6D-16, -6.1D-17, 1.1D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.988283 1 P dzz 17 -0.569293 1 P dyy - 14 -0.418990 1 P dxx 16 -0.196332 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.288090D+00 - MO Center= -3.5D-17, -1.9D-18, 4.0D-17, r^2= 7.4D-01 + 16 1.354543 1 P dxz 15 0.760580 1 P dxy + 18 -0.735121 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.326152D+00 + MO Center= 6.0D-18, -8.9D-18, 2.4D-18, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 5.890305 1 P s 14 2.589317 1 P dxx - 17 2.589317 1 P dyy 19 2.589317 1 P dzz - 2 0.626947 1 P s 1 0.202926 1 P s - + 3 5.885095 1 P s 14 2.590018 1 P dxx + 17 2.590018 1 P dyy 19 2.590018 1 P dzz + 2 0.628794 1 P s 1 0.203071 1 P s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 9 8 7 10 - overlap 1.000 1.000 0.810 0.950 0.776 0.999 0.940 0.971 0.930 0.857 + beta 1 2 3 4 5 6 8 7 9 11 + overlap 1.000 1.000 0.816 0.886 0.867 1.000 0.834 0.896 0.848 0.936 alpha 11 12 13 14 15 16 17 18 19 - beta 12 11 13 15 16 18 17 14 19 - overlap 0.779 0.800 0.999 0.731 0.663 0.730 0.909 0.722 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7530 (Exact = 3.7500) - - - Task times cpu: 2.5s wall: 2.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.26928800 Hartree-Fock Exchange - 1.00000000 B97-3 (TW Keal, DJ Tozer, J.Chem.Phys. 123, 121103 (2005) doi:10.1063/1.2061227) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 176.5 - Time prior to 1st pass: 176.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1511460231 -3.41D+02 2.35D-02 3.41D-02 177.0 - 5.73D-03 1.32D-02 - d= 0,ls=0.0,diis 2 -341.1695331225 -1.84D-02 5.38D-03 1.97D-03 177.5 - 6.03D-03 2.51D-03 - d= 0,ls=0.0,diis 3 -341.1711717885 -1.64D-03 1.14D-03 1.18D-04 178.0 - 4.36D-04 6.69D-05 - d= 0,ls=0.0,diis 4 -341.1712351631 -6.34D-05 5.27D-05 2.07D-07 178.4 - 1.54D-04 1.15D-06 - d= 0,ls=0.0,diis 5 -341.1712355905 -4.27D-07 1.45D-06 2.61D-10 178.9 - 5.86D-06 1.81D-09 - - - Total DFT energy = -341.171235590501 - One electron energy = -471.453297080076 - Coulomb energy = 153.371297259673 - Exchange-Corr. energy = -23.089235770098 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989958 - - Total iterative time = 2.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.734211D+01 - MO Center= -2.9D-18, -8.1D-19, 2.6D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996798 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.681360D+00 - MO Center= -6.0D-17, 6.4D-17, 3.9D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044667 1 P s 1 0.298643 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.812993D+00 - MO Center= -1.6D-17, -5.4D-19, 1.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.734187 1 P py 7 -0.672620 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.812993D+00 - MO Center= -1.5D-17, -1.1D-17, 7.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.860517 1 P px 7 0.357090 1 P pz - 6 0.351986 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.812993D+00 - MO Center= 4.6D-17, 1.4D-17, -1.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.641846 1 P pz 6 0.573561 1 P py - 5 -0.500957 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.211277D-01 - MO Center= -5.5D-17, -7.4D-17, -7.1D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.620561 1 P s 4 -0.437839 1 P s - 2 0.357371 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.722790D-01 - MO Center= 1.3D-16, 1.5D-16, -2.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.721476 1 P px 11 -0.312079 1 P px - 5 -0.251882 1 P px 9 0.237977 1 P py - 10 -0.210237 1 P pz - - Vector 8 Occ=1.000000D+00 E=-2.722790D-01 - MO Center= -8.4D-18, -1.5D-16, -1.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.634398 1 P py 10 -0.349462 1 P pz - 8 -0.311087 1 P px 12 -0.274413 1 P py - 6 -0.221482 1 P py 13 0.151162 1 P pz - - Vector 9 Occ=1.000000D+00 E=-2.722790D-01 - MO Center= 1.5D-16, 7.4D-17, 1.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.674564 1 P pz 9 0.402822 1 P py - 13 -0.291787 1 P pz 7 -0.235505 1 P pz - 12 -0.174243 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.473954D-01 - MO Center= -8.3D-16, -6.3D-15, -4.1D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.239286 1 P py 9 1.096717 1 P py - 6 -0.266867 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.473954D-01 - MO Center= 2.8D-15, -3.8D-16, -1.8D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.239849 1 P px 8 1.097216 1 P px - 5 -0.266988 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.473954D-01 - MO Center= -1.3D-16, 6.8D-17, -1.9D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.242702 1 P pz 10 1.099740 1 P pz - 7 -0.267602 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.801419D-01 - MO Center= -2.1D-15, 6.2D-15, 2.2D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.840229 1 P s 3 1.509684 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.417754D-01 - MO Center= 3.0D-17, 1.6D-16, 3.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.721728 1 P dyz 15 0.174759 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 6.417754D-01 - MO Center= 7.5D-16, 5.9D-16, -2.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.621155 1 P dxy 16 -0.583336 1 P dxz - 18 -0.174114 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 6.417754D-01 - MO Center= 1.2D-16, 9.8D-17, 2.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.629773 1 P dxz 15 0.582302 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 6.417754D-01 - MO Center= -1.8D-16, 3.1D-16, -5.5D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.974531 1 P dyy 14 -0.678320 1 P dxx - 19 -0.296211 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 6.417754D-01 - MO Center= -1.6D-16, -7.0D-18, 7.8D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.953878 1 P dzz 14 -0.734716 1 P dxx - 17 -0.219162 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.247292D+00 - MO Center= -8.1D-17, -2.7D-17, 8.9D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.885630 1 P s 14 2.590204 1 P dxx - 17 2.590204 1 P dyy 19 2.590204 1 P dzz - 2 0.629561 1 P s 1 0.203036 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.732822D+01 - MO Center= -2.2D-18, -3.5D-18, -1.9D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996840 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.666577D+00 - MO Center= 1.1D-16, -2.5D-17, -1.3D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044929 1 P s 1 0.298625 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.789872D+00 - MO Center= -1.0D-16, -1.7D-17, 3.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.906191 1 P px 6 0.394080 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.789872D+00 - MO Center= -9.3D-18, 4.8D-17, 1.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.967129 1 P pz 6 0.236804 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.789872D+00 - MO Center= -2.4D-17, -1.9D-18, 7.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.883769 1 P py 5 -0.412591 1 P px - 7 -0.202841 1 P pz - - Vector 6 Occ=1.000000D+00 E=-4.884583D-01 - MO Center= 2.0D-16, -9.3D-17, -1.2D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.609162 1 P s 4 -0.497322 1 P s - 2 0.357885 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.104782D-01 - MO Center= -2.7D-16, 8.8D-17, -1.1D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.531895 1 P px 11 -0.487383 1 P px - 9 -0.247328 1 P py 12 0.226631 1 P py - 5 -0.202532 1 P px - - Vector 8 Occ=0.000000D+00 E=-1.104782D-01 - MO Center= 5.8D-18, -8.7D-17, 1.0D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.521981 1 P py 12 -0.478299 1 P py - 8 0.210807 1 P px 6 -0.198757 1 P py - 11 -0.193166 1 P px 10 0.187971 1 P pz - 13 -0.172241 1 P pz - - Vector 9 Occ=0.000000D+00 E=-1.104782D-01 - MO Center= 7.6D-18, -9.9D-17, 1.2D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.555653 1 P pz 13 -0.509153 1 P pz - 7 -0.211579 1 P pz 8 -0.157750 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.699293D-01 - MO Center= -9.2D-16, -8.5D-15, 4.1D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.209709 1 P py 12 1.163070 1 P py - 6 -0.307791 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.699293D-01 - MO Center= 8.4D-15, -9.4D-16, -6.7D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.207997 1 P px 11 1.161424 1 P px - 5 -0.307356 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.699293D-01 - MO Center= 1.7D-16, 1.5D-16, 3.2D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.214229 1 P pz 13 1.167415 1 P pz - 7 -0.308941 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.914790D-01 - MO Center= -8.0D-15, 9.5D-15, -3.1D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.825099 1 P s 3 1.490692 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.473805D-01 - MO Center= 8.5D-17, -3.1D-17, -2.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.665347 1 P dxy 16 0.431358 1 P dxz - 18 -0.177368 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 7.473805D-01 - MO Center= -1.5D-17, -4.1D-18, -6.6D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.599293 1 P dyz 16 -0.582569 1 P dxz - 15 0.319964 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.473805D-01 - MO Center= -4.8D-17, -9.6D-17, 3.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.569898 1 P dxz 18 0.639301 1 P dyz - 15 -0.342803 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 7.473805D-01 - MO Center= 1.2D-17, -5.8D-17, -7.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.959650 1 P dzz 14 -0.721208 1 P dxx - 17 -0.238442 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 7.473805D-01 - MO Center= 4.7D-17, -7.6D-17, -1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.968337 1 P dyy 14 -0.691738 1 P dxx - 19 -0.276599 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.288458D+00 - MO Center= -1.9D-17, -2.6D-17, -3.7D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.891672 1 P s 14 2.589342 1 P dxx - 17 2.589342 1 P dyy 19 2.589342 1 P dzz - 2 0.628224 1 P s 1 0.203141 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 7 8 10 - overlap 1.000 1.000 0.800 0.880 0.747 0.999 0.645 0.746 0.739 0.981 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 15 14 16 18 17 19 - overlap 0.985 0.981 0.999 0.943 0.825 0.779 0.996 0.997 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7511 (Exact = 3.7500) - - - Task times cpu: 2.5s wall: 2.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 B97-D (S Grimme, J.Comp.Chem. 27, 1787 (2006) doi:10.1002/jcc.20495) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 179.0 - Time prior to 1st pass: 179.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1930005014 -3.41D+02 3.21D-02 5.17D-02 179.5 - 9.02D-03 2.67D-02 - d= 0,ls=0.0,diis 2 -341.2194939383 -2.65D-02 1.02D-02 5.36D-03 180.0 - 8.96D-03 4.37D-03 - d= 0,ls=0.0,diis 3 -341.2228640038 -3.37D-03 2.35D-03 5.43D-04 180.5 - 2.13D-03 5.32D-04 - d= 0,ls=0.0,diis 4 -341.2232634852 -3.99D-04 5.55D-05 3.53D-07 181.0 - 1.03D-04 6.58D-07 - d= 0,ls=0.0,diis 5 -341.2232639364 -4.51D-07 2.20D-06 6.67D-10 181.4 - 5.75D-06 3.67D-09 - - - Total DFT energy = -341.223263936398 - One electron energy = -471.702152858187 - Coulomb energy = 153.646311059522 - Exchange-Corr. energy = -23.167422137733 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999991646 - - Total iterative time = 2.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.635185D+01 - MO Center= -4.7D-18, -1.5D-18, 7.2D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996593 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.380618D+00 - MO Center= 1.7D-17, 2.1D-16, -9.6D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.043914 1 P s 1 0.298700 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.611411D+00 - MO Center= 5.0D-17, 3.0D-17, 6.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.758284 1 P pz 5 0.601199 1 P px - 6 0.236137 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.611411D+00 - MO Center= 5.3D-17, -7.9D-17, 1.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.887502 1 P py 5 -0.445660 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.611411D+00 - MO Center= -8.5D-17, -6.8D-17, 1.6D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.657375 1 P px 7 -0.641310 1 P pz - 6 0.385714 1 P py - - Vector 6 Occ=1.000000D+00 E=-5.406616D-01 - MO Center= -7.2D-16, -2.9D-16, -2.6D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.635837 1 P s 4 -0.417141 1 P s - 2 0.359141 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.266066D-01 - MO Center= -9.1D-17, -6.6D-17, 2.8D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.812223 1 P pz 13 -0.312018 1 P pz - 7 -0.280672 1 P pz - - Vector 8 Occ=1.000000D+00 E=-2.266066D-01 - MO Center= 8.8D-16, -1.8D-17, 8.3D-18, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.811571 1 P px 11 -0.311767 1 P px - 5 -0.280447 1 P px - - Vector 9 Occ=1.000000D+00 E=-2.266066D-01 - MO Center= -3.7D-16, 1.7D-16, 5.9D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.811873 1 P py 12 -0.311883 1 P py - 6 -0.280551 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.219638D-01 - MO Center= -8.9D-17, -1.7D-17, -1.1D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.252966 1 P pz 10 1.083917 1 P pz - 7 -0.261522 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.219638D-01 - MO Center= -1.3D-14, -2.8D-16, 1.2D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.252744 1 P px 8 1.083724 1 P px - 5 -0.261475 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.219638D-01 - MO Center= -3.4D-16, 5.2D-15, 8.4D-17, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.252775 1 P py 9 1.083752 1 P py - 6 -0.261482 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.505805D-01 - MO Center= 1.3D-14, -4.6D-15, 8.6D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.844991 1 P s 3 1.517953 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.650067D-01 - MO Center= 5.6D-17, 3.7D-16, -3.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.610998 1 P dyz 16 0.538094 1 P dxz - 15 0.337583 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 5.650067D-01 - MO Center= 6.0D-17, -3.8D-17, 2.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.547156 1 P dxz 18 -0.616486 1 P dyz - 15 0.474570 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 5.650067D-01 - MO Center= 9.1D-16, 3.8D-16, -2.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.629830 1 P dxy 16 -0.562075 1 P dxz - 18 -0.155072 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 5.650067D-01 - MO Center= -5.7D-18, -1.4D-16, 5.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.919995 1 P dzz 17 -0.798510 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 5.650067D-01 - MO Center= -5.9D-17, -1.9D-16, 5.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.991940 1 P dxx 17 -0.601725 1 P dyy - 19 -0.390215 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.144483D+00 - MO Center= -6.0D-17, 6.3D-18, 6.6D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.881902 1 P s 14 2.590533 1 P dxx - 17 2.590533 1 P dyy 19 2.590533 1 P dzz - 2 0.629893 1 P s 1 0.203355 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.633947D+01 - MO Center= 4.2D-19, -1.1D-18, 2.1D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996630 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.375759D+00 - MO Center= 1.2D-17, -1.2D-16, -9.6D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.043985 1 P s 1 0.298650 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.598692D+00 - MO Center= -1.5D-17, 2.8D-17, -2.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.892349 1 P px 6 0.335845 1 P py - 7 -0.290934 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.598692D+00 - MO Center= 3.6D-18, 9.0D-17, 1.4D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.845516 1 P pz 6 0.522069 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.598692D+00 - MO Center= 1.9D-18, -1.7D-17, 8.0D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.779983 1 P py 7 -0.440662 1 P pz - 5 -0.437224 1 P px - - Vector 6 Occ=1.000000D+00 E=-4.210172D-01 - MO Center= -6.8D-17, -1.2D-16, -4.7D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.603283 1 P s 4 -0.557843 1 P s - 2 0.361807 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.420573D-01 - MO Center= 1.3D-18, 9.9D-17, 1.2D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.584338 1 P pz 13 -0.532965 1 P pz - 7 -0.221313 1 P pz - - Vector 8 Occ=0.000000D+00 E=-1.420573D-01 - MO Center= 1.1D-16, 3.3D-18, 1.7D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.551919 1 P py 12 -0.503396 1 P py - 6 -0.209035 1 P py 8 0.207320 1 P px - 11 -0.189093 1 P px - - Vector 9 Occ=0.000000D+00 E=-1.420573D-01 - MO Center= -5.9D-16, 1.9D-16, 2.9D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.548213 1 P px 11 -0.500016 1 P px - 9 -0.217148 1 P py 5 -0.207631 1 P px - 12 0.198057 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.391419D-01 - MO Center= 3.6D-14, -5.7D-14, -2.2D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.807518 1 P s 3 1.519014 1 P s - - Vector 11 Occ=0.000000D+00 E= 2.437174D-01 - MO Center= -1.5D-15, -1.5D-15, 2.0D-14, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.211031 1 P pz 13 1.165541 1 P pz - 7 -0.306705 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.437174D-01 - MO Center= -3.2D-14, -1.2D-15, -2.5D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.212946 1 P px 11 1.167384 1 P px - 5 -0.307190 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.437174D-01 - MO Center= -3.0D-15, 6.0D-14, 4.4D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.213144 1 P py 12 1.167575 1 P py - 6 -0.307240 1 P py - - Vector 14 Occ=0.000000D+00 E= 7.129920D-01 - MO Center= 1.6D-16, 6.6D-18, 2.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.725252 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 7.129920D-01 - MO Center= -4.7D-18, 1.4D-16, 2.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.439516 1 P dyz 15 0.954473 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.129920D-01 - MO Center= 2.8D-16, -2.8D-16, -1.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.438043 1 P dxy 18 -0.959950 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 7.129920D-01 - MO Center= -5.0D-18, -1.5D-16, -1.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.882110 1 P dzz 17 0.848833 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 7.129920D-01 - MO Center= -3.6D-16, -1.4D-16, 1.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.998572 1 P dxx 17 -0.528128 1 P dyy - 19 -0.470445 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.212738D+00 - MO Center= 3.9D-17, 9.9D-18, -4.3D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.885078 1 P s 14 2.589435 1 P dxx - 17 2.589435 1 P dyy 19 2.589435 1 P dzz - 2 0.626089 1 P s 1 0.202989 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 9 8 11 - overlap 1.000 1.000 0.818 0.859 0.909 0.997 0.959 0.916 0.931 0.976 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 13 10 15 14 16 17 18 19 - overlap 0.978 0.979 0.997 0.858 0.899 0.845 0.995 0.994 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7561 (Exact = 3.7500) - - - Task times cpu: 2.5s wall: 2.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 B97-GGA1 (AJ Cohen, NC Handy, Chem.Phys.Lett. 316, 160 (2000) doi:10.1016/S0009-2614(99)01273-7) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 181.6 - Time prior to 1st pass: 181.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.2389099027 -3.41D+02 3.28D-02 5.22D-02 182.1 - 6.27D-03 1.97D-02 - d= 0,ls=0.0,diis 2 -341.2685040572 -2.96D-02 8.89D-03 4.69D-03 182.5 - 8.75D-03 4.71D-03 - d= 0,ls=0.0,diis 3 -341.2716021514 -3.10D-03 2.01D-03 3.67D-04 183.0 - 1.45D-03 3.24D-04 - d= 0,ls=0.0,diis 4 -341.2718533251 -2.51D-04 4.60D-05 3.19D-07 183.5 - 1.10D-04 7.17D-07 - d= 0,ls=0.0,diis 5 -341.2718536366 -3.11D-07 1.36D-06 8.33D-11 184.0 - 5.28D-07 2.67D-11 - - - Total DFT energy = -341.271853636589 - One electron energy = -471.820746267956 - Coulomb energy = 153.780824421034 - Exchange-Corr. energy = -23.231931789667 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999992289 - - Total iterative time = 2.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.632625D+01 - MO Center= -2.2D-19, 4.1D-21, 1.3D-20, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996559 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.395300D+00 - MO Center= -1.3D-17, -3.9D-17, 8.9D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.045232 1 P s 1 0.299224 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.622716D+00 - MO Center= -1.1D-17, 2.7D-17, -7.4D-19, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.784874 1 P pz 5 0.612338 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.622716D+00 - MO Center= 1.8D-17, 2.2D-17, -2.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.780333 1 P py 5 0.510302 1 P px - 7 -0.351882 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.622716D+00 - MO Center= 1.5D-17, -2.1D-18, 3.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.618114 1 P py 5 0.598149 1 P px - 7 -0.503289 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.450892D-01 - MO Center= -1.3D-16, -4.0D-16, -2.6D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.621439 1 P s 4 -0.415798 1 P s - 2 0.356336 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.302280D-01 - MO Center= 1.5D-17, 3.6D-16, 6.1D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.813729 1 P py 12 -0.297295 1 P py - 6 -0.279203 1 P py - - Vector 8 Occ=1.000000D+00 E=-2.302280D-01 - MO Center= 5.1D-17, -9.4D-18, 2.2D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.807768 1 P pz 13 -0.295117 1 P pz - 7 -0.277158 1 P pz - - Vector 9 Occ=1.000000D+00 E=-2.302280D-01 - MO Center= -2.0D-16, 1.4D-17, -8.3D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.817269 1 P px 11 -0.298588 1 P px - 5 -0.280418 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.295585D-01 - MO Center= -8.6D-17, 1.3D-16, 2.5D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.236301 1 P pz 10 1.059621 1 P pz - 7 -0.254105 1 P pz 12 0.218014 1 P py - 9 0.186858 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.295585D-01 - MO Center= 4.4D-15, 2.1D-15, -2.0D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.133669 1 P px 8 0.971656 1 P px - 12 0.536583 1 P py 9 0.459900 1 P py - 5 -0.233010 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.295585D-01 - MO Center= 5.8D-15, -1.2D-14, 2.1D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.114309 1 P py 9 0.955063 1 P py - 11 -0.539225 1 P px 8 -0.462164 1 P px - 6 -0.229031 1 P py 13 -0.211395 1 P pz - 10 -0.181185 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.568242D-01 - MO Center= -1.0D-14, 9.6D-15, -4.8D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.845304 1 P s 3 1.510309 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.601910D-01 - MO Center= 8.7D-18, 5.8D-16, 3.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.692595 1 P dyz 15 -0.308077 1 P dxy - 16 0.193240 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 5.601910D-01 - MO Center= 6.2D-17, 3.7D-17, 8.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.564332 1 P dxz 15 0.741946 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 5.601910D-01 - MO Center= 4.6D-16, 2.9D-16, 5.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.494611 1 P dxy 16 -0.701229 1 P dxz - 18 0.356515 1 P dyz 17 0.218453 1 P dyy - - Vector 17 Occ=0.000000D+00 E= 5.601910D-01 - MO Center= 1.8D-17, 1.3D-16, -5.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.987845 1 P dxx 17 -0.526301 1 P dyy - 19 -0.461544 1 P dzz 15 0.234255 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 5.601910D-01 - MO Center= 2.5D-18, 2.8D-17, -9.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.883188 1 P dzz 17 0.821595 1 P dyy - 15 -0.256646 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.155027D+00 - MO Center= 6.6D-17, -4.7D-17, 3.7D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.885317 1 P s 14 2.590286 1 P dxx - 17 2.590286 1 P dyy 19 2.590286 1 P dzz - 2 0.629447 1 P s 1 0.203306 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.631361D+01 - MO Center= 2.3D-18, 3.9D-19, 6.7D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996601 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.392376D+00 - MO Center= -2.1D-18, -1.8D-17, 7.1D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.045529 1 P s 1 0.299245 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.610538D+00 - MO Center= 4.3D-18, 7.2D-19, -4.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.820269 1 P pz 5 -0.486745 1 P px - 6 0.292162 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.610538D+00 - MO Center= -3.4D-18, -3.1D-19, 3.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.947155 1 P py 5 0.249251 1 P px - 7 -0.189452 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.610538D+00 - MO Center= -9.3D-17, -2.3D-17, -8.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.834311 1 P px 7 0.535152 1 P pz - - Vector 6 Occ=1.000000D+00 E=-4.169082D-01 - MO Center= -3.7D-17, 3.0D-16, 1.9D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.570010 1 P s 3 0.559969 1 P s - 2 0.356231 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.399606D-01 - MO Center= -2.4D-17, -2.0D-16, -3.7D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.498984 1 P pz 13 -0.455335 1 P pz - 9 0.302700 1 P py 12 -0.276221 1 P py - 7 -0.188009 1 P pz - - Vector 8 Occ=0.000000D+00 E=-1.399606D-01 - MO Center= -6.7D-17, -4.6D-17, 2.4D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.373388 1 P px 9 0.352858 1 P py - 11 -0.340726 1 P px 12 -0.321991 1 P py - 10 -0.299581 1 P pz 13 0.273375 1 P pz - - Vector 9 Occ=0.000000D+00 E=-1.399606D-01 - MO Center= 5.4D-17, 3.1D-18, -1.6D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.448547 1 P px 11 -0.409309 1 P px - 9 -0.370864 1 P py 12 0.338422 1 P py - 5 -0.169005 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.503828D-01 - MO Center= 9.3D-15, -6.7D-15, -3.2D-14, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.144566 1 P pz 13 1.101437 1 P pz - 8 -0.339601 1 P px 11 -0.326805 1 P px - 7 -0.288551 1 P pz 9 0.239540 1 P py - 12 0.230514 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.503828D-01 - MO Center= 4.4D-14, -1.3D-15, 1.3D-14, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.165009 1 P px 11 1.121109 1 P px - 10 0.352668 1 P pz 13 0.339379 1 P pz - 5 -0.293705 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.503828D-01 - MO Center= -5.5D-15, -6.5D-14, 1.2D-14, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.193416 1 P py 12 1.148446 1 P py - 6 -0.300866 1 P py 10 -0.219850 1 P pz - 13 -0.211566 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.534993D-01 - MO Center= -4.9D-14, 7.3D-14, 7.3D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.803707 1 P s 3 1.502735 1 P s - 14 -0.152218 1 P dxx 17 -0.152218 1 P dyy - 19 -0.152218 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 7.164030D-01 - MO Center= -4.4D-17, 1.4D-16, -3.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.711666 1 P dyz 15 0.257470 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 7.164030D-01 - MO Center= -1.2D-17, 5.3D-17, -2.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.715651 1 P dxz 15 -0.203706 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.164030D-01 - MO Center= 2.4D-16, -7.8D-17, -4.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.634914 1 P dxy 14 -0.261445 1 P dxx - 18 -0.238332 1 P dyz 16 0.214918 1 P dxz - 19 0.199650 1 P dzz - - Vector 17 Occ=0.000000D+00 E= 7.164030D-01 - MO Center= -5.3D-17, -1.4D-16, -2.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.995751 1 P dyy 14 -0.510421 1 P dxx - 19 -0.485331 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 7.164030D-01 - MO Center= -2.7D-16, -7.9D-17, -6.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.848767 1 P dzz 14 0.818780 1 P dxx - 15 0.458343 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.229771D+00 - MO Center= 7.8D-17, 5.3D-17, -1.4D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.893435 1 P s 14 2.589015 1 P dxx - 17 2.589015 1 P dyy 19 2.589015 1 P dzz - 2 0.626827 1 P s 1 0.203339 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 7 9 10 - overlap 1.000 1.000 0.942 0.938 0.890 0.996 0.618 0.709 0.768 0.948 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 14 15 16 18 17 19 - overlap 0.821 0.847 0.996 0.939 0.843 0.759 0.824 0.814 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7572 (Exact = 3.7500) - - - Task times cpu: 2.6s wall: 2.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.21984700 Hartree-Fock Exchange - 1.00000000 B98 (HL Schmider, AD Becke, J.Chem.Phys. 108, 9624 (1998) doi:10.1063/1.476438) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 184.1 - Time prior to 1st pass: 184.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1603728079 -3.41D+02 2.52D-02 3.91D-02 184.6 - 7.04D-03 1.73D-02 - d= 0,ls=0.0,diis 2 -341.1802708535 -1.99D-02 6.49D-03 2.66D-03 185.1 - 6.69D-03 3.00D-03 - d= 0,ls=0.0,diis 3 -341.1823640129 -2.09D-03 1.49D-03 2.02D-04 185.6 - 5.44D-04 1.00D-04 - d= 0,ls=0.0,diis 4 -341.1824672306 -1.03D-04 5.90D-05 1.89D-07 186.1 - 1.52D-04 9.60D-07 - d= 0,ls=0.0,diis 5 -341.1824677753 -5.45D-07 3.86D-06 1.43D-09 186.5 - 7.98D-06 3.73D-09 - - - Total DFT energy = -341.182467775311 - One electron energy = -471.495204288447 - Coulomb energy = 153.416459522043 - Exchange-Corr. energy = -23.103723008907 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990223 - - Total iterative time = 2.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.716806D+01 - MO Center= -9.8D-20, 1.3D-18, 1.6D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996740 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.620982D+00 - MO Center= 4.8D-17, -4.1D-17, -7.8D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044016 1 P s 1 0.298522 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.776099D+00 - MO Center= 5.8D-17, 5.1D-17, 7.6D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.781314 1 P pz 6 -0.577891 1 P py - 5 0.217601 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.776099D+00 - MO Center= -6.3D-17, 2.7D-17, 2.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.578285 1 P px 7 -0.580044 1 P pz - 6 -0.566476 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.776099D+00 - MO Center= 7.3D-18, -2.6D-17, 7.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.781022 1 P px 6 0.580436 1 P py - 7 0.211794 1 P pz - - Vector 6 Occ=1.000000D+00 E=-6.074202D-01 - MO Center= -5.6D-17, -1.8D-16, 1.2D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.630776 1 P s 4 -0.432687 1 P s - 2 0.358888 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.651757D-01 - MO Center= 1.7D-17, 8.9D-17, 3.3D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.743836 1 P px 11 -0.316162 1 P px - 5 -0.259450 1 P px 10 -0.258264 1 P pz - - Vector 8 Occ=1.000000D+00 E=-2.651757D-01 - MO Center= -1.9D-17, -8.6D-17, 7.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.766468 1 P py 12 -0.325781 1 P py - 6 -0.267344 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.651757D-01 - MO Center= -7.4D-17, -4.7D-17, -1.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.734813 1 P pz 13 -0.312327 1 P pz - 7 -0.256303 1 P pz 8 0.234308 1 P px - 9 -0.180330 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.364285D-01 - MO Center= -3.2D-16, 2.8D-17, 3.0D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.236017 1 P pz 10 1.090088 1 P pz - 7 -0.265073 1 P pz 11 -0.158490 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.364285D-01 - MO Center= -5.9D-17, -1.7D-16, 9.1D-18, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.236387 1 P px 8 1.090414 1 P px - 5 -0.265152 1 P px 13 0.159070 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.364285D-01 - MO Center= -1.6D-16, 1.0D-16, 1.4D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.246013 1 P py 9 1.098905 1 P py - 6 -0.267217 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.753774D-01 - MO Center= 6.5D-16, 1.9D-16, -3.0D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.841422 1 P s 3 1.519822 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.272648D-01 - MO Center= 9.9D-17, 3.8D-17, 1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.701209 1 P dxz 15 0.285428 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 6.272648D-01 - MO Center= 1.1D-16, -6.6D-17, -1.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.396356 1 P dyz 15 -1.019508 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 6.272648D-01 - MO Center= 1.3D-16, 4.6D-16, 5.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.354295 1 P dxy 18 0.983699 1 P dyz - 16 -0.295361 1 P dxz 17 0.189474 1 P dyy - - Vector 17 Occ=0.000000D+00 E= 6.272648D-01 - MO Center= 1.3D-17, -1.3D-17, -1.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.929816 1 P dzz 14 -0.775596 1 P dxx - 17 -0.154220 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 6.272648D-01 - MO Center= 7.1D-17, -4.3D-17, 8.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.968557 1 P dyy 14 -0.626545 1 P dxx - 19 -0.342012 1 P dzz 18 -0.243574 1 P dyz - 15 -0.204512 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.225510D+00 - MO Center= -3.9D-17, -7.6D-18, 5.3D-19, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.881971 1 P s 14 2.590491 1 P dxx - 17 2.590491 1 P dyy 19 2.590491 1 P dzz - 2 0.629707 1 P s 1 0.203062 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.715445D+01 - MO Center= 8.1D-18, 3.1D-18, 1.1D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996781 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.608618D+00 - MO Center= -9.7D-17, -1.8D-16, -2.3D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044352 1 P s 1 0.298537 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.755393D+00 - MO Center= 4.6D-17, -5.5D-18, 2.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.971618 1 P px 6 -0.207293 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.755393D+00 - MO Center= 7.7D-17, 1.4D-16, 9.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.917395 1 P py 7 0.349923 1 P pz - 5 0.168863 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.755393D+00 - MO Center= -3.8D-17, -1.5D-17, -2.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.929821 1 P pz 6 -0.328619 1 P py - - Vector 6 Occ=1.000000D+00 E=-4.758976D-01 - MO Center= -2.3D-16, -2.4D-16, -4.0D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.618342 1 P s 4 -0.508340 1 P s - 2 0.360067 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.132524D-01 - MO Center= 5.0D-17, -7.0D-17, -6.1D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.608301 1 P px 11 -0.499741 1 P px - 5 -0.227629 1 P px - - Vector 8 Occ=0.000000D+00 E=-1.132524D-01 - MO Center= 4.5D-17, 3.0D-16, -1.2D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.617445 1 P py 12 -0.507253 1 P py - 6 -0.231051 1 P py - - Vector 9 Occ=0.000000D+00 E=-1.132524D-01 - MO Center= 3.2D-17, -9.7D-18, 3.2D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.608639 1 P pz 13 -0.500019 1 P pz - 7 -0.227755 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.839849D-01 - MO Center= -1.4D-15, -3.8D-16, -1.6D-14, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.197578 1 P pz 13 1.180138 1 P pz - 7 -0.302614 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.839849D-01 - MO Center= -2.3D-14, -2.9D-16, 2.0D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.197927 1 P px 11 1.180482 1 P px - 5 -0.302702 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.839849D-01 - MO Center= 1.1D-16, -9.0D-15, 2.0D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.201950 1 P py 12 1.184446 1 P py - 6 -0.303719 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.945021D-01 - MO Center= 2.4D-14, 9.8D-15, 1.4D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.822062 1 P s 3 1.506790 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.438027D-01 - MO Center= -2.3D-17, -3.9D-18, -3.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -1.219910 1 P dyz 16 1.140422 1 P dxz - 15 0.426878 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 7.438027D-01 - MO Center= -3.5D-17, -5.7D-17, 2.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.227134 1 P dxz 18 1.207340 1 P dyz - 15 0.151318 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.438027D-01 - MO Center= 1.8D-17, -2.2D-16, 6.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.444152 1 P dxy 16 -0.429212 1 P dxz - 14 0.421095 1 P dxx 17 -0.404249 1 P dyy - 18 0.219450 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 7.438027D-01 - MO Center= -2.2D-16, 5.9D-17, 9.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.958632 1 P dzz 14 -0.684408 1 P dxx - 17 -0.274224 1 P dyy 15 0.250981 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 7.438027D-01 - MO Center= -5.3D-17, 1.5D-16, -5.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.866707 1 P dyy 15 0.803936 1 P dxy - 14 -0.588779 1 P dxx 19 -0.277928 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.280903D+00 - MO Center= -5.3D-17, -2.5D-17, -8.9D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.886650 1 P s 14 2.589633 1 P dxx - 17 2.589633 1 P dyy 19 2.589633 1 P dzz - 2 0.627551 1 P s 1 0.202971 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 8 9 10 - overlap 1.000 1.000 0.893 0.641 0.744 0.999 0.982 0.984 0.977 0.965 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 15 14 16 17 18 19 - overlap 0.967 0.988 0.999 0.765 0.691 0.698 0.982 0.810 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7518 (Exact = 3.7500) - - - Task times cpu: 2.5s wall: 2.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.42000000 Hartree-Fock Exchange - 1.00000000 BB1K (Y Zhao, BJ Lynch, DG Truhlar, J.Phys.Chem. A 108, 2715 (2004) doi:10.1021/jp049908s) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 186.6 - Time prior to 1st pass: 186.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.2335103632 -3.41D+02 2.26D-02 3.05D-02 187.1 - 5.85D-03 7.67D-03 - d= 0,ls=0.0,diis 2 -341.2528965580 -1.94D-02 4.14D-03 1.50D-03 187.6 - 4.97D-03 2.24D-03 - d= 0,ls=0.0,diis 3 -341.2541341754 -1.24D-03 7.53D-04 4.21D-05 188.0 - 4.25D-04 2.77D-05 - d= 0,ls=0.0,diis 4 -341.2541722100 -3.80D-05 1.32D-04 4.70D-07 188.4 - 2.79D-04 2.78D-06 - d= 0,ls=0.0,diis 5 -341.2541746307 -2.42D-06 1.15D-05 6.82D-09 188.9 - 1.20D-05 4.28D-09 - d= 0,ls=0.0,diis 6 -341.2541746368 -6.12D-09 4.84D-07 1.13D-11 189.3 - 2.17D-07 2.90D-12 - - - Total DFT energy = -341.254174636786 - One electron energy = -471.548162962463 - Coulomb energy = 153.477358796110 - Exchange-Corr. energy = -23.183370470433 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990042 - - Total iterative time = 2.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.791555D+01 - MO Center= 4.2D-19, -2.5D-18, 1.5D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996875 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.845310D+00 - MO Center= -2.7D-17, -9.0D-17, -7.3D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.046003 1 P s 1 0.298979 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.940900D+00 - MO Center= 6.3D-17, 1.9D-17, 1.0D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.868419 1 P pz 6 0.364978 1 P py - 5 0.326325 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.940900D+00 - MO Center= -5.2D-17, 1.8D-17, -1.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.636062 1 P py 5 0.591308 1 P px - 7 -0.489518 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.940900D+00 - MO Center= -4.2D-17, -1.6D-18, 3.5D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.733290 1 P px 6 -0.675325 1 P py - - Vector 6 Occ=1.000000D+00 E=-6.614070D-01 - MO Center= -4.7D-16, -1.2D-16, -4.0D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.596719 1 P s 4 -0.439252 1 P s - 2 0.352695 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.980987D-01 - MO Center= 3.2D-16, 3.6D-16, 5.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.656590 1 P pz 9 0.409467 1 P py - 13 -0.282164 1 P pz 7 -0.227379 1 P pz - 12 -0.175965 1 P py 8 0.157653 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.980987D-01 - MO Center= -1.4D-16, 2.3D-16, -1.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.675014 1 P py 10 -0.393110 1 P pz - 12 -0.290081 1 P py 6 -0.233759 1 P py - 13 0.168935 1 P pz - - Vector 9 Occ=1.000000D+00 E=-2.980987D-01 - MO Center= 2.4D-16, 2.5D-17, -1.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.765065 1 P px 11 -0.328780 1 P px - 5 -0.264944 1 P px 10 -0.194892 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.580264D-01 - MO Center= -8.0D-15, -3.9D-15, -2.6D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.123111 1 P px 8 0.992662 1 P px - 12 0.537991 1 P py 9 0.475504 1 P py - 5 -0.240070 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.580264D-01 - MO Center= 2.2D-15, -4.5D-15, -2.2D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.030372 1 P py 9 0.910694 1 P py - 11 -0.510763 1 P px 13 0.479470 1 P pz - 8 -0.451437 1 P px 10 0.423780 1 P pz - 6 -0.220247 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.580264D-01 - MO Center= 1.4D-16, -3.5D-16, 1.0D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.149314 1 P pz 10 1.015821 1 P pz - 12 -0.448704 1 P py 9 -0.396587 1 P py - 7 -0.245671 1 P pz 11 0.173720 1 P px - 8 0.153543 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.023477D-01 - MO Center= 5.5D-15, 8.8D-15, 1.3D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.839923 1 P s 3 1.484675 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.638615D-01 - MO Center= 1.4D-16, 1.1D-16, -4.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.321899 1 P dxy 16 -1.065319 1 P dxz - 18 0.321445 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 6.638615D-01 - MO Center= 9.5D-17, 2.4D-16, 4.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.633647 1 P dyz 16 0.571156 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 6.638615D-01 - MO Center= -6.1D-17, 5.5D-17, 1.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.236874 1 P dxz 15 1.114228 1 P dxy - 18 -0.476438 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 6.638615D-01 - MO Center= -7.4D-17, 3.0D-17, 1.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.975837 1 P dxx 19 -0.675038 1 P dzz - 17 -0.300799 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 6.638615D-01 - MO Center= -9.4D-17, 1.6D-16, 1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.951891 1 P dyy 19 -0.734845 1 P dzz - 14 -0.217045 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.282441D+00 - MO Center= -1.1D-16, -9.8D-17, -4.0D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.894375 1 P s 14 2.589513 1 P dxx - 17 2.589513 1 P dyy 19 2.589513 1 P dzz - 2 0.630296 1 P s 1 0.203313 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.789989D+01 - MO Center= 3.6D-19, -1.1D-18, -8.3D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996924 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.831217D+00 - MO Center= 9.4D-17, -1.9D-18, 7.8D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.046047 1 P s 1 0.298865 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.916185D+00 - MO Center= -1.1D-16, -3.7D-17, 2.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.990781 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.916185D+00 - MO Center= 8.6D-20, 1.2D-17, -7.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.927698 1 P pz 6 0.357694 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.916185D+00 - MO Center= 2.1D-17, -1.7D-17, -7.0D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.924625 1 P py 7 -0.362785 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.100530D-01 - MO Center= 1.9D-16, -6.7D-18, -2.3D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.612201 1 P s 4 -0.475504 1 P s - 2 0.355294 1 P s - - Vector 7 Occ=0.000000D+00 E=-7.678902D-02 - MO Center= -1.8D-16, -2.6D-16, 2.6D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.458872 1 P pz 13 -0.379639 1 P pz - 9 -0.304293 1 P py 8 -0.291160 1 P px - 12 0.251751 1 P py 11 0.240886 1 P px - 7 -0.171250 1 P pz - - Vector 8 Occ=0.000000D+00 E=-7.678902D-02 - MO Center= -3.2D-16, 7.6D-17, -2.3D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.546870 1 P px 11 -0.452443 1 P px - 9 -0.220126 1 P py 5 -0.204090 1 P px - 10 0.201023 1 P pz 12 0.182117 1 P py - 13 -0.166313 1 P pz - - Vector 9 Occ=0.000000D+00 E=-7.678902D-02 - MO Center= -3.9D-17, 7.7D-18, -6.6D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.496873 1 P py 12 -0.411078 1 P py - 10 0.370079 1 P pz 13 -0.306178 1 P pz - 6 -0.185431 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.155157D-01 - MO Center= 3.2D-15, -2.1D-16, 8.1D-17, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.197999 1 P px 11 1.178673 1 P px - 5 -0.302046 1 P px - - Vector 11 Occ=0.000000D+00 E= 3.155157D-01 - MO Center= -1.4D-16, -9.3D-16, -2.1D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.199027 1 P py 12 1.179684 1 P py - 6 -0.302305 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.155157D-01 - MO Center= 2.6D-16, 2.2D-17, -8.5D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.202479 1 P pz 13 1.183080 1 P pz - 7 -0.303175 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.505113D-01 - MO Center= -3.4D-15, 1.4D-15, 8.2D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.830903 1 P s 3 1.491410 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.811073D-01 - MO Center= 1.9D-16, 2.1D-17, 2.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.324363 1 P dxz 18 0.915618 1 P dyz - 15 0.573043 1 P dxy 17 -0.153592 1 P dyy - - Vector 15 Occ=0.000000D+00 E= 7.811073D-01 - MO Center= 1.5D-16, -5.3D-17, 3.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.280711 1 P dyz 16 -1.085724 1 P dxz - 15 0.413220 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.811073D-01 - MO Center= -2.2D-16, -2.0D-16, 1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.537243 1 P dxy 18 -0.709974 1 P dyz - 16 -0.229002 1 P dxz 17 -0.162874 1 P dyy - - Vector 17 Occ=0.000000D+00 E= 7.811073D-01 - MO Center= 1.7D-16, 9.6D-17, -1.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.965101 1 P dyy 14 -0.599177 1 P dxx - 15 0.365507 1 P dxy 19 -0.365923 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 7.811073D-01 - MO Center= -2.2D-16, 7.2D-18, 2.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.918866 1 P dzz 14 -0.794266 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.346207D+00 - MO Center= 3.9D-17, -1.1D-19, -2.3D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.891114 1 P s 14 2.589523 1 P dxx - 17 2.589523 1 P dyy 19 2.589523 1 P dzz - 2 0.628239 1 P s 1 0.202848 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 5 6 9 7 8 10 - overlap 1.000 1.000 0.919 0.721 0.693 1.000 0.918 0.708 0.755 0.852 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 15 14 14 18 17 19 - overlap 0.781 0.906 1.000 0.701 0.764 0.616 0.905 0.873 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7504 (Exact = 3.7500) - - - Task times cpu: 2.8s wall: 2.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.50000000 Hartree-Fock Exchange - 1.00000000 BECKEHANDH (AD Becke, J.Chem.Phys. 98, 1372 (1993) doi:10.1063/1.464304) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 189.5 - Time prior to 1st pass: 189.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.2822234523 -3.40D+02 1.92D-02 3.48D-02 189.8 - 6.05D-03 1.71D-02 - d= 0,ls=0.0,diis 2 -340.2983347192 -1.61D-02 3.32D-03 9.25D-04 190.2 - 4.49D-03 1.53D-03 - d= 0,ls=0.0,diis 3 -340.2991331555 -7.98D-04 8.66D-04 6.23D-05 190.5 - 2.33D-04 2.81D-05 - d= 0,ls=0.0,diis 4 -340.2991747475 -4.16D-05 1.55D-04 6.79D-07 190.9 - 3.30D-04 3.83D-06 - d= 0,ls=0.0,diis 5 -340.2991780726 -3.33D-06 1.34D-05 9.29D-09 191.2 - 1.68D-05 7.97D-09 - d= 0,ls=0.0,diis 6 -340.2991780830 -1.04D-08 8.19D-07 3.68D-11 191.6 - 4.13D-08 6.40D-13 - - - Total DFT energy = -340.299178083028 - One electron energy = -471.340214142559 - Coulomb energy = 153.248067392929 - Exchange-Corr. energy = -22.207031333398 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989183 - - Total iterative time = 2.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.801662D+01 - MO Center= -5.5D-18, -3.6D-18, 3.8D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996543 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.917674D+00 - MO Center= 1.0D-16, 3.0D-17, -1.7D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044408 1 P s 1 0.299227 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.996367D+00 - MO Center= -3.6D-17, 2.1D-18, 3.0D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.749942 1 P px 7 0.541180 1 P pz - 6 0.370432 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.996367D+00 - MO Center= -3.3D-17, -2.8D-17, 1.1D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.836208 1 P pz 5 -0.495488 1 P px - 6 -0.218532 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.996367D+00 - MO Center= -8.2D-18, 6.5D-17, 3.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.898628 1 P py 5 -0.429636 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.881336D-01 - MO Center= -5.0D-17, -9.0D-17, 1.9D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.604710 1 P s 4 -0.450017 1 P s - 2 0.356051 1 P s - - Vector 7 Occ=1.000000D+00 E=-3.110772D-01 - MO Center= 6.7D-17, -5.2D-17, -1.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.673068 1 P pz 9 0.339597 1 P py - 13 -0.306060 1 P pz 7 -0.235439 1 P pz - 8 -0.188940 1 P px 12 -0.154423 1 P py - - Vector 8 Occ=1.000000D+00 E=-3.110772D-01 - MO Center= 7.3D-17, -8.5D-18, 3.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.727581 1 P px 11 -0.330849 1 P px - 9 0.263841 1 P py 5 -0.254508 1 P px - - Vector 9 Occ=1.000000D+00 E=-3.110772D-01 - MO Center= -2.3D-16, -3.1D-17, -2.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.647384 1 P py 10 -0.382056 1 P pz - 12 -0.294381 1 P py 6 -0.226455 1 P py - 8 -0.197413 1 P px 13 0.173730 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.693992D-01 - MO Center= -4.2D-17, -2.1D-16, -6.4D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.222744 1 P py 9 1.092821 1 P py - 6 -0.266255 1 P py 11 0.218018 1 P px - 8 0.194852 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.693992D-01 - MO Center= -1.4D-15, 1.9D-16, -3.4D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.219601 1 P px 8 1.090012 1 P px - 5 -0.265570 1 P px 12 -0.218058 1 P py - 9 -0.194888 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.693992D-01 - MO Center= -2.8D-16, 2.4D-17, 2.8D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.238914 1 P pz 10 1.107273 1 P pz - 7 -0.269776 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.157059D-01 - MO Center= 1.6D-15, -1.7D-16, -2.7D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.837326 1 P s 3 1.489240 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.060796D-01 - MO Center= -2.5D-17, 2.2D-16, 2.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.726456 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 7.060796D-01 - MO Center= 2.0D-16, 3.7D-17, -1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.680203 1 P dxz 15 -0.296159 1 P dxy - 19 0.165093 1 P dzz - - Vector 16 Occ=0.000000D+00 E= 7.060796D-01 - MO Center= 4.1D-17, -4.5D-18, 3.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.977723 1 P dzz 14 -0.540061 1 P dxx - 17 -0.437663 1 P dyy 16 -0.310288 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 7.060796D-01 - MO Center= 6.0D-17, 7.2D-17, -2.7D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.897216 1 P dyy 14 0.822700 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 7.060796D-01 - MO Center= 4.6D-17, 1.6D-16, 6.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.696561 1 P dxy 16 0.263787 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.356876D+00 - MO Center= 2.9D-17, 3.8D-17, 4.9D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.892505 1 P s 14 2.589635 1 P dxx - 17 2.589635 1 P dyy 19 2.589635 1 P dzz - 2 0.630776 1 P s 1 0.203847 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.799932D+01 - MO Center= -2.4D-18, -6.0D-18, -4.7D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996595 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.899137D+00 - MO Center= 1.2D-16, 6.4D-17, 1.0D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.045066 1 P s 1 0.299308 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.966642D+00 - MO Center= -1.3D-16, -4.2D-18, -1.1D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.803605 1 P px 7 0.450125 1 P pz - 6 0.380057 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.966642D+00 - MO Center= -1.0D-17, -2.7D-17, -4.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.588406 1 P px 7 -0.581767 1 P pz - 6 -0.555124 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.966642D+00 - MO Center= 1.9D-17, -1.7D-17, -1.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.735004 1 P py 7 -0.672140 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.042470D-01 - MO Center= 5.9D-17, -8.2D-17, -1.6D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.624233 1 P s 4 -0.476398 1 P s - 2 0.357268 1 P s - - Vector 7 Occ=0.000000D+00 E=-4.690524D-02 - MO Center= -1.4D-16, 2.6D-17, -7.0D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.582188 1 P px 11 -0.554370 1 P px - 5 -0.222647 1 P px - - Vector 8 Occ=0.000000D+00 E=-4.690524D-02 - MO Center= 4.0D-17, -1.0D-16, -1.2D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.567240 1 P py 12 -0.540136 1 P py - 6 -0.216931 1 P py - - Vector 9 Occ=0.000000D+00 E=-4.690524D-02 - MO Center= -8.6D-17, -1.1D-16, -9.1D-18, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.567299 1 P pz 13 -0.540192 1 P pz - 7 -0.216953 1 P pz - - Vector 10 Occ=0.000000D+00 E= 3.362002D-01 - MO Center= 2.6D-17, 1.6D-15, -4.9D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.194977 1 P py 12 1.138952 1 P py - 6 -0.304370 1 P py 10 -0.261869 1 P pz - 13 -0.249592 1 P pz - - Vector 11 Occ=0.000000D+00 E= 3.362002D-01 - MO Center= -1.6D-16, 1.4D-16, 7.5D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.161836 1 P pz 13 1.107365 1 P pz - 7 -0.295929 1 P pz 8 -0.281739 1 P px - 11 -0.268530 1 P px 9 0.260728 1 P py - 12 0.248504 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.362002D-01 - MO Center= 2.4D-15, -2.7D-18, 4.4D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.190449 1 P px 11 1.134636 1 P px - 5 -0.303217 1 P px 10 0.280680 1 P pz - 13 0.267520 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.764932D-01 - MO Center= -2.4D-15, -1.7D-15, -9.9D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.830672 1 P s 3 1.489194 1 P s - - Vector 14 Occ=0.000000D+00 E= 8.313487D-01 - MO Center= -1.3D-16, 6.9D-17, 5.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.956532 1 P dzz 14 -0.606937 1 P dxx - 17 -0.349595 1 P dyy 15 -0.313177 1 P dxy - 18 -0.261162 1 P dyz 16 -0.150434 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 8.313487D-01 - MO Center= -6.1D-17, 4.4D-16, 1.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.626833 1 P dyz 15 0.429248 1 P dxy - 16 -0.261909 1 P dxz 19 0.182793 1 P dzz - - Vector 16 Occ=0.000000D+00 E= 8.313487D-01 - MO Center= -1.2D-16, -5.2D-17, 9.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.500272 1 P dxz 15 -0.749966 1 P dxy - 18 0.427780 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 8.313487D-01 - MO Center= -8.2D-18, 2.0D-16, 1.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.466870 1 P dxy 16 0.811042 1 P dxz - 18 -0.315254 1 P dyz 19 0.174263 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 8.313487D-01 - MO Center= -4.2D-18, 2.5D-16, -1.6D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.927151 1 P dyy 14 -0.785547 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.412455D+00 - MO Center= 4.3D-18, 2.1D-17, 4.1D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.890477 1 P s 14 2.589490 1 P dxx - 17 2.589490 1 P dyy 19 2.589490 1 P dzz - 2 0.628698 1 P s 1 0.203402 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 9 7 8 10 - overlap 1.000 1.000 0.994 0.742 0.746 1.000 0.932 0.918 0.904 0.950 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 11 13 15 16 14 18 17 19 - overlap 0.953 0.951 1.000 0.946 0.929 0.981 0.988 0.913 1.000 + beta 12 10 13 14 15 18 17 16 19 + overlap 0.933 0.938 1.000 0.947 0.932 0.932 0.941 0.907 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7503 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 2.74E-4 2.76E-4 2.78E-4 4.63E-5 0.0 0.0 0.0 +dft: gues 1 1 1 3.20E-2 3.30E-2 3.40E-2 3.45E-2 3.45E-2 3.45E-2 3.45E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.25 0.25 0.25 0.25 0.25 0.25 4.17E-2 0.0 0.0 0.0 +dft:xcrho 42 57 66 3.60E-2 3.87E-2 4.20E-2 3.83E-2 3.91E-2 4.00E-2 6.06E-4 0.0 0.0 0.0 +dft:tabcd 42 57 66 5.30E-2 5.37E-2 5.40E-2 5.07E-2 5.38E-2 5.57E-2 8.44E-4 0.0 0.0 0.0 +dft:ebf 42 57 66 2.00E-2 2.17E-2 2.40E-2 2.40E-2 2.45E-2 2.55E-2 3.87E-4 0.0 0.0 0.0 +dft:excf 42 57 66 9.10E-2 9.32E-2 9.60E-2 8.79E-2 9.09E-2 9.51E-2 1.44E-3 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.47E-4 8.49E-4 8.50E-4 6.54E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.46E-5 4.71E-5 4.98E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.18E-3 1.18E-3 1.18E-3 9.81E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.75E-3 3.00E-3 4.06E-3 4.07E-3 4.07E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.25 0.25 0.25 0.25 0.25 0.25 4.18E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 5.00E-3 6.00E-3 2.95E-3 3.04E-3 3.08E-3 3.38E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.75E-3 6.00E-3 6.01E-3 6.03E-3 6.03E-3 6.03E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.29 0.29 0.30 0.30 0.30 0.30 0.30 0.0 0.0 0.0 +dft:total 1 1 1 0.31 0.31 0.31 0.32 0.32 0.32 0.32 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.51D-04s - Task times cpu: 2.3s wall: 2.3s - - + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F T T F 0.000000 1.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -37418,12 +3640,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -37435,7 +3657,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -37450,7 +3672,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -37459,18 +3681,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.50000000 Hartree-Fock Exchange - 1.00000000 BHLYP (BHANDHLYP, Gaussian inc.) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -340.59105084 - + Non-variational initial energy ------------------------------ @@ -37479,357 +3695,493 @@ set dft:direct F 2-e energy = 130.781547 HOMO = -0.168362 LUMO = -0.168362 + + Time after variat. SCF: 0.9 + Time prior to 1st pass: 0.9 - Time after variat. SCF: 191.7 - Time prior to 1st pass: 191.7 + #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 + Heap Space remaining (MW): 12.90 12899962 Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.2013714111 -3.41D+02 2.09D-02 2.88D-02 192.1 - 7.18D-03 9.69D-03 - d= 0,ls=0.0,diis 2 -341.2195835728 -1.82D-02 3.54D-03 1.17D-03 192.5 - 4.63D-03 1.91D-03 - d= 0,ls=0.0,diis 3 -341.2205325981 -9.49D-04 7.04D-04 3.72D-05 192.9 - 3.75D-04 1.84D-05 - d= 0,ls=0.0,diis 4 -341.2205649502 -3.24D-05 1.22D-04 4.46D-07 193.2 - 2.47D-04 2.25D-06 - d= 0,ls=0.0,diis 5 -341.2205668152 -1.87D-06 9.70D-06 5.08D-09 193.6 - 1.07D-05 3.51D-09 - d= 0,ls=0.0,diis 6 -341.2205668199 -4.66D-09 5.86D-07 1.82D-11 194.0 - 1.35D-07 1.14D-12 + d= 0,ls=0.0,diis 1 -340.4622059056 -3.40D+02 2.02D-02 2.95D-02 1.0 + 5.91D-03 1.55D-02 + d= 0,ls=0.0,diis 2 -340.4749263750 -1.27D-02 5.98D-03 2.04D-03 1.0 + 5.35D-03 1.86D-03 + d= 0,ls=0.0,diis 3 -340.4764967121 -1.57D-03 1.53D-03 2.19D-04 1.1 + 6.45D-04 1.12D-04 + d= 0,ls=0.0,diis 4 -340.4766146005 -1.18D-04 7.47D-05 2.43D-07 1.1 + 2.00D-04 1.57D-06 + d= 0,ls=0.0,diis 5 -340.4766158008 -1.20D-06 4.30D-06 1.09D-09 1.1 + 1.89D-05 1.25D-08 + d= 0,ls=0.0,diis 6 -340.4766158088 -8.01D-09 4.55D-07 1.60D-11 1.2 + 1.56D-07 4.80D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -341.220566819875 - One electron energy = -471.493895980295 - Coulomb energy = 153.417665532350 - Exchange-Corr. energy = -23.144336371930 + Total DFT energy = -340.476615808783 + One electron energy = -471.182537791642 + Coulomb energy = 153.076252632974 + Exchange-Corr. energy = -22.370330650115 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 14.999999989628 - - Total iterative time = 2.2s + Numeric. integr. density = 14.999999988546 + Total iterative time = 0.3s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.822293D+01 - MO Center= -5.7D-18, -3.7D-18, -1.9D-18, r^2= 4.1D-03 + + Vector 1 Occ=1.000000D+00 E=-7.708885D+01 + MO Center= -2.7D-18, -2.1D-18, -4.6D-18, r^2= 4.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.996842 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.947960D+00 - MO Center= 1.0D-16, 8.6D-17, -6.7D-17, r^2= 9.0D-02 + 1 0.996795 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.557848D+00 + MO Center= 3.9D-17, 1.3D-17, 2.8D-16, r^2= 9.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.046048 1 P s 1 0.299116 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.015131D+00 - MO Center= -3.2D-17, -2.3D-18, 4.2D-17, r^2= 8.3D-02 + 2 1.043942 1 P s 1 0.298377 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.709787D+00 + MO Center= 3.7D-17, -3.4D-17, 1.5D-17, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.712481 1 P pz 5 -0.521045 1 P px - 6 0.462926 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.015131D+00 - MO Center= 3.7D-17, -2.0D-17, 5.0D-17, r^2= 8.3D-02 + 5 0.856691 1 P px 6 -0.407213 1 P py + 7 -0.302354 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.709787D+00 + MO Center= 2.4D-17, 5.5D-17, -8.9D-18, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.673721 1 P pz 6 0.648325 1 P py - 5 -0.345243 1 P px - - Vector 5 Occ=1.000000D+00 E=-5.015131D+00 - MO Center= 1.5D-17, -5.8D-17, -9.0D-18, r^2= 8.3D-02 + 6 0.904190 1 P py 5 0.350022 1 P px + 7 -0.226018 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.709787D+00 + MO Center= -2.8D-17, -5.2D-17, -2.3D-16, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.776361 1 P px 6 0.598993 1 P py - 7 0.178573 1 P pz - - Vector 6 Occ=1.000000D+00 E=-6.898231D-01 - MO Center= -1.7D-16, -4.3D-17, 2.7D-16, r^2= 1.2D+00 + 7 0.921226 1 P pz 5 0.367049 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.812084D-01 + MO Center= 8.6D-18, 1.9D-16, -4.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.613154 1 P s 4 -0.441433 1 P s - 2 0.355004 1 P s - - Vector 7 Occ=1.000000D+00 E=-3.103135D-01 - MO Center= 1.3D-16, 1.1D-16, -9.7D-17, r^2= 1.8D+00 + 3 0.589311 1 P s 4 -0.450161 1 P s + 2 0.355708 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.443767D-01 + MO Center= 1.2D-16, -1.3D-16, -1.8D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.586828 1 P px 10 -0.467389 1 P pz - 11 -0.259179 1 P px 9 0.226650 1 P py - 13 0.206428 1 P pz 5 -0.204075 1 P px - 7 0.162539 1 P pz - - Vector 8 Occ=1.000000D+00 E=-3.103135D-01 - MO Center= -3.8D-17, -1.8D-17, 1.8D-16, r^2= 1.8D+00 + 9 0.585132 1 P py 10 0.424791 1 P pz + 12 -0.276820 1 P py 8 0.259431 1 P px + 6 -0.206486 1 P py 13 -0.200965 1 P pz + + Vector 8 Occ=1.000000D+00 E=-2.443767D-01 + MO Center= 6.9D-17, -2.6D-17, -2.9D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.690174 1 P py 10 0.370203 1 P pz - 12 -0.304823 1 P py 6 -0.240015 1 P py - 13 -0.163504 1 P pz - - Vector 9 Occ=1.000000D+00 E=-3.103135D-01 - MO Center= 1.6D-16, 1.4D-17, 1.9D-16, r^2= 1.8D+00 + 8 0.595115 1 P px 10 -0.478529 1 P pz + 11 -0.281543 1 P px 13 0.226388 1 P pz + 5 -0.210009 1 P px 7 0.168867 1 P pz + + Vector 9 Occ=1.000000D+00 E=-2.443767D-01 + MO Center= 2.4D-16, -1.3D-16, -1.9D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.518674 1 P px 10 0.508613 1 P pz - 9 -0.294075 1 P py 11 -0.229078 1 P px - 13 -0.224634 1 P pz 5 -0.180374 1 P px - 7 -0.176875 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.705958D-01 - MO Center= -1.5D-16, 2.1D-15, 2.2D-16, r^2= 4.5D+00 + 9 0.490685 1 P py 10 -0.425081 1 P pz + 8 -0.410689 1 P px 12 -0.232139 1 P py + 13 0.201102 1 P pz 11 0.194293 1 P px + 6 -0.173157 1 P py 7 0.150006 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.431000D-01 + MO Center= -7.2D-16, -2.2D-15, 3.6D-15, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.243961 1 P py 9 1.105390 1 P py - 6 -0.268060 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.705958D-01 - MO Center= 2.3D-15, 4.2D-17, -2.3D-16, r^2= 4.5D+00 + 13 1.066160 1 P pz 10 0.960454 1 P pz + 12 -0.597650 1 P py 9 -0.538395 1 P py + 7 -0.235501 1 P pz 11 -0.204057 1 P px + 8 -0.183826 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.431000D-01 + MO Center= 5.5D-16, 3.3D-15, 1.9D-15, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.236306 1 P px 8 1.098588 1 P px - 5 -0.266411 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.705958D-01 - MO Center= 1.6D-16, 1.2D-16, 1.1D-15, r^2= 4.5D+00 + 12 1.048380 1 P py 9 0.944437 1 P py + 13 0.627321 1 P pz 10 0.565125 1 P pz + 6 -0.231574 1 P py 11 0.207100 1 P px + 8 0.186567 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.431000D-01 + MO Center= -2.1D-15, 4.7D-16, -2.4D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.236161 1 P pz 10 1.098459 1 P pz - 7 -0.266379 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.183731D-01 - MO Center= -2.4D-15, -2.0D-15, -9.6D-16, r^2= 3.0D+00 + 11 1.204572 1 P px 8 1.085143 1 P px + 12 -0.281490 1 P py 5 -0.266074 1 P px + 9 -0.253581 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.877757D-01 + MO Center= 2.0D-15, -1.8D-15, -5.3D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.839401 1 P s 3 1.489786 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.056048D-01 - MO Center= -3.0D-17, 2.0D-16, -1.3D-16, r^2= 8.9D-01 + 4 1.837286 1 P s 3 1.490706 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.451390D-01 + MO Center= 1.8D-16, -3.3D-17, 3.8D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.348379 1 P dyz 15 0.992944 1 P dxy - 16 0.434530 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 7.056048D-01 - MO Center= 3.3D-18, -8.7D-17, 8.1D-18, r^2= 8.9D-01 + 18 0.898013 1 P dyz 15 0.863676 1 P dxy + 14 -0.684520 1 P dxx 19 0.363800 1 P dzz + 17 0.320720 1 P dyy 16 0.200193 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 6.451390D-01 + MO Center= 1.7D-16, -1.5D-16, 2.3D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.348079 1 P dxy 18 -1.050967 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 7.056048D-01 - MO Center= 2.7D-17, -4.9D-17, 1.2D-19, r^2= 8.9D-01 + 17 0.914016 1 P dyy 15 -0.606439 1 P dxy + 19 -0.537184 1 P dzz 14 -0.376832 1 P dxx + 16 -0.280798 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.451390D-01 + MO Center= 3.2D-16, -3.0D-16, -1.1D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.637211 1 P dxz 15 -0.408430 1 P dxy - 18 -0.245720 1 P dyz 17 0.161113 1 P dyy - - Vector 17 Occ=0.000000D+00 E= 7.056048D-01 - MO Center= -1.0D-16, 7.6D-18, 1.2D-16, r^2= 8.9D-01 + 18 1.261427 1 P dyz 16 -0.995807 1 P dxz + 15 -0.449591 1 P dxy 14 0.266415 1 P dxx + 17 -0.156149 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 6.451390D-01 + MO Center= 3.1D-16, 2.2D-16, -2.6D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.885473 1 P dxx 19 -0.833400 1 P dzz - 16 0.156241 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 7.056048D-01 - MO Center= -6.5D-17, 1.3D-16, 1.2D-16, r^2= 8.9D-01 + 16 1.224524 1 P dxz 15 -1.041042 1 P dxy + 18 0.617768 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 6.451390D-01 + MO Center= 3.7D-16, 2.5D-16, 2.9D-18, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.976568 1 P dyy 19 -0.552257 1 P dzz - 14 -0.424311 1 P dxx 16 -0.297673 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.352047D+00 - MO Center= 7.3D-18, -2.1D-18, 3.1D-18, r^2= 7.5D-01 + 15 0.774852 1 P dxy 19 -0.745200 1 P dzz + 16 0.624487 1 P dxz 14 0.562540 1 P dxx + 18 0.446478 1 P dyz 17 0.182660 1 P dyy + + Vector 19 Occ=0.000000D+00 E= 3.262518D+00 + MO Center= 6.2D-18, 7.8D-17, 1.0D-16, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 5.891383 1 P s 14 2.589681 1 P dxx - 17 2.589681 1 P dyy 19 2.589681 1 P dzz - 2 0.628848 1 P s 1 0.202891 1 P s - - + 3 5.893714 1 P s 14 2.589609 1 P dxx + 17 2.589609 1 P dyy 19 2.589609 1 P dzz + 2 0.631655 1 P s 1 0.203869 1 P s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.820607D+01 - MO Center= 2.3D-18, 1.2D-18, 2.6D-18, r^2= 4.1D-03 + + Vector 1 Occ=1.000000D+00 E=-7.707571D+01 + MO Center= -4.3D-18, -2.3D-18, -3.8D-18, r^2= 4.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.996895 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.931902D+00 - MO Center= 2.7D-17, -6.9D-17, 8.4D-17, r^2= 9.0D-02 + 1 0.996835 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.544963D+00 + MO Center= -2.5D-17, -1.7D-17, -1.0D-16, r^2= 9.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.046034 1 P s 1 0.298966 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.987860D+00 - MO Center= -1.5D-17, 2.7D-17, -7.7D-17, r^2= 8.3D-02 + 2 1.044385 1 P s 1 0.298428 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.688711D+00 + MO Center= 3.8D-17, 4.3D-18, 1.5D-17, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.937175 1 P pz 6 0.315383 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.987860D+00 - MO Center= -1.1D-17, 8.3D-17, -1.3D-17, r^2= 8.3D-02 + 5 0.785992 1 P px 6 -0.611710 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.688711D+00 + MO Center= 7.2D-18, -3.2D-17, 2.7D-17, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.908765 1 P py 7 -0.336358 1 P pz - 5 0.232278 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.987860D+00 - MO Center= -8.5D-17, -9.5D-18, -5.1D-18, r^2= 8.3D-02 + 6 0.692391 1 P py 5 0.549938 1 P px + 7 -0.458797 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.688711D+00 + MO Center= 4.4D-17, 6.6D-17, 1.7D-16, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.961151 1 P px 6 -0.260045 1 P py - - Vector 6 Occ=1.000000D+00 E=-5.289993D-01 - MO Center= 2.3D-17, -1.3D-16, -1.6D-16, r^2= 1.2D+00 + 7 0.884012 1 P pz 6 0.372474 1 P py + 5 0.268547 1 P px + + Vector 6 Occ=1.000000D+00 E=-4.184931D-01 + MO Center= -3.4D-16, -8.7D-18, 4.7D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.634680 1 P s 4 -0.471331 1 P s - 2 0.357411 1 P s - - Vector 7 Occ=0.000000D+00 E=-6.924398D-02 - MO Center= -2.6D-17, -3.9D-18, -2.8D-17, r^2= 2.4D+00 + 3 0.622348 1 P s 4 -0.478946 1 P s + 2 0.358873 1 P s + + Vector 7 Occ=0.000000D+00 E=-5.642006D-02 + MO Center= -3.9D-17, -4.7D-17, -3.9D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.530915 1 P pz 13 -0.496586 1 P pz - 8 0.245658 1 P px 11 -0.229774 1 P px - 7 -0.202374 1 P pz - - Vector 8 Occ=0.000000D+00 E=-6.924398D-02 - MO Center= 2.1D-17, -3.5D-19, -6.9D-17, r^2= 2.4D+00 + 10 0.579572 1 P pz 13 -0.494013 1 P pz + 7 -0.218260 1 P pz 9 0.197924 1 P py + 12 -0.168706 1 P py + + Vector 8 Occ=0.000000D+00 E=-5.642006D-02 + MO Center= -9.2D-17, -1.7D-17, -2.9D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.584866 1 P py 12 -0.547049 1 P py - 6 -0.222939 1 P py - - Vector 9 Occ=0.000000D+00 E=-6.924398D-02 - MO Center= -1.3D-16, -7.2D-17, 7.3D-17, r^2= 2.4D+00 + 9 0.560234 1 P py 12 -0.477529 1 P py + 6 -0.210978 1 P py 8 0.180091 1 P px + 10 -0.176357 1 P pz 11 -0.153505 1 P px + 13 0.150322 1 P pz + + Vector 9 Occ=0.000000D+00 E=-5.642006D-02 + MO Center= 1.8D-16, 1.6D-17, 6.3D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.533587 1 P px 11 -0.499085 1 P px - 10 -0.245635 1 P pz 13 0.229753 1 P pz - 5 -0.203392 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.150854D-01 - MO Center= 1.9D-15, 7.4D-17, 4.1D-17, r^2= 3.9D+00 + 8 0.585359 1 P px 11 -0.498945 1 P px + 5 -0.220439 1 P px 9 -0.156079 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.095546D-01 + MO Center= 8.8D-17, 1.3D-16, -5.0D-17, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.215232 1 P px 11 1.162952 1 P px - 5 -0.309096 1 P px - - Vector 11 Occ=0.000000D+00 E= 3.150854D-01 - MO Center= -2.0D-16, 2.0D-15, -5.1D-16, r^2= 3.9D+00 + 9 1.017415 1 P py 12 0.994309 1 P py + 8 0.603861 1 P px 11 0.590147 1 P px + 6 -0.257862 1 P py 10 -0.243189 1 P pz + 13 -0.237666 1 P pz 5 -0.153047 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.095546D-01 + MO Center= -2.8D-16, 2.4D-16, -8.8D-18, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.204593 1 P py 12 1.152771 1 P py - 6 -0.306390 1 P py 10 -0.171606 1 P pz - 13 -0.164223 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.150854D-01 - MO Center= 6.6D-17, -2.0D-16, -1.3D-15, r^2= 3.9D+00 + 8 0.980447 1 P px 11 0.958181 1 P px + 9 -0.648363 1 P py 12 -0.633638 1 P py + 10 -0.277976 1 P pz 13 -0.271663 1 P pz + 5 -0.248493 1 P px 6 0.164326 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.095546D-01 + MO Center= -6.7D-16, 6.1D-17, -1.4D-15, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.208132 1 P pz 13 1.156157 1 P pz - 7 -0.307290 1 P pz 9 0.166896 1 P py - 12 0.159716 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.523651D-01 - MO Center= -1.9D-15, -1.9D-15, 1.5D-15, r^2= 3.0D+00 + 10 1.150004 1 P pz 13 1.123887 1 P pz + 8 0.364688 1 P px 11 0.356406 1 P px + 7 -0.291467 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.651423D-01 + MO Center= 3.4D-16, -2.6D-16, 1.1D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.831982 1 P s 3 1.492989 1 P s - - Vector 14 Occ=0.000000D+00 E= 8.081601D-01 - MO Center= 1.2D-16, 6.7D-17, 3.5D-16, r^2= 8.9D-01 + 4 1.829997 1 P s 3 1.511385 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.898743D-01 + MO Center= -6.6D-17, -4.5D-17, -1.3D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.285610 1 P dxz 18 1.132687 1 P dyz - 15 -0.241987 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 8.081601D-01 - MO Center= -1.5D-16, 1.4D-16, 1.2D-16, r^2= 8.9D-01 + 18 1.215762 1 P dyz 15 0.828502 1 P dxy + 16 -0.577602 1 P dxz 19 0.395493 1 P dzz + 14 -0.288076 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 7.898743D-01 + MO Center= -9.5D-17, -2.1D-16, 2.0D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -1.267891 1 P dyz 16 1.156345 1 P dxz - 15 0.225735 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 8.081601D-01 - MO Center= 2.1D-16, 9.2D-17, 1.2D-16, r^2= 8.9D-01 + 19 0.897369 1 P dzz 18 -0.596155 1 P dyz + 15 -0.469081 1 P dxy 17 -0.459411 1 P dyy + 14 -0.437958 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 7.898743D-01 + MO Center= 5.2D-17, -2.2D-16, -4.8D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.213407 1 P dxy 17 -0.623808 1 P dyy - 19 0.584477 1 P dzz 18 0.250223 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 8.081601D-01 - MO Center= -7.3D-17, -4.6D-17, 1.9D-16, r^2= 8.9D-01 + 17 -0.793185 1 P dyy 14 0.763975 1 P dxx + 15 0.672040 1 P dxy 18 -0.319990 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.898743D-01 + MO Center= -5.4D-17, -2.0D-17, 7.1D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.823624 1 P dxx 19 -0.782230 1 P dzz - 15 0.636837 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 8.081601D-01 - MO Center= -3.2D-16, 1.2D-16, 3.0D-17, r^2= 8.9D-01 + 15 1.053765 1 P dxy 18 -1.031362 1 P dyz + 16 -0.555509 1 P dxz 17 0.385045 1 P dyy + 14 -0.327156 1 P dxx + + Vector 18 Occ=0.000000D+00 E= 7.898743D-01 + MO Center= 4.6D-16, 9.7D-18, 1.2D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.006265 1 P dxy 17 0.778829 1 P dyy - 14 -0.563874 1 P dxx 19 -0.214955 1 P dzz - 18 0.192863 1 P dyz - - Vector 19 Occ=0.000000D+00 E= 3.384329D+00 - MO Center= -1.8D-17, -1.5D-17, -2.3D-18, r^2= 7.5D-01 + 16 1.526708 1 P dxz 15 0.729033 1 P dxy + 14 -0.185785 1 P dxx 19 0.184687 1 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.330911D+00 + MO Center= 4.5D-19, 3.0D-17, -2.0D-17, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 5.888336 1 P s 14 2.589599 1 P dxx - 17 2.589599 1 P dyy 19 2.589599 1 P dzz - 2 0.627102 1 P s 1 0.202532 1 P s - + 3 5.885049 1 P s 14 2.590001 1 P dxx + 17 2.590001 1 P dyy 19 2.590001 1 P dzz + 2 0.628599 1 P s 1 0.202982 1 P s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 4 6 9 8 7 11 - overlap 1.000 1.000 0.755 0.741 0.669 1.000 0.910 0.820 0.817 0.970 + beta 1 2 3 4 5 6 7 7 9 12 + overlap 1.000 1.000 0.924 0.930 0.954 1.000 0.734 0.608 0.757 0.740 alpha 11 12 13 14 15 16 17 18 19 - beta 10 12 13 14 15 15 17 18 19 - overlap 0.971 0.962 1.000 0.613 0.592 0.698 0.939 0.695 1.000 + beta 10 11 13 14 16 18 17 15 19 + overlap 0.688 0.890 1.000 0.768 0.793 0.654 0.815 0.895 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7503 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 2.76E-4 2.79E-4 2.80E-4 4.67E-5 0.0 0.0 0.0 +dft: gues 1 1 1 3.20E-2 3.30E-2 3.40E-2 3.41E-2 3.41E-2 3.41E-2 3.41E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.24 0.25 0.25 0.25 0.25 0.25 4.19E-2 0.0 0.0 0.0 +dft:xcrho 48 57 72 3.90E-2 3.92E-2 4.00E-2 3.85E-2 3.95E-2 4.11E-2 5.71E-4 0.0 0.0 0.0 +dft:tabcd 48 57 72 4.70E-2 5.22E-2 5.50E-2 5.10E-2 5.37E-2 5.58E-2 7.75E-4 0.0 0.0 0.0 +dft:ebf 48 57 72 2.30E-2 2.50E-2 2.80E-2 2.39E-2 2.46E-2 2.56E-2 3.55E-4 0.0 0.0 0.0 +dft:excf 48 57 72 8.60E-2 9.07E-2 9.70E-2 8.73E-2 9.10E-2 9.56E-2 1.33E-3 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.43E-4 8.46E-4 8.48E-4 6.53E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.36E-5 4.53E-5 4.84E-5 8.07E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.17E-3 1.17E-3 1.18E-3 9.79E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 4.07E-3 4.07E-3 4.07E-3 6.79E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.24 0.25 0.25 0.25 0.25 0.25 4.20E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.00E-3 3.00E-3 2.58E-3 2.65E-3 2.69E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.75E-3 6.00E-3 6.14E-3 6.16E-3 6.16E-3 6.16E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.29 0.29 0.30 0.30 0.30 0.30 0.30 0.0 0.0 0.0 +dft:total 1 1 1 0.30 0.30 0.31 0.32 0.32 0.32 0.32 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 7.56D-05s - Task times cpu: 2.4s wall: 2.4s - - + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 1.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -37847,12 +4199,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + mPW91 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -37864,7 +4215,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -37879,7 +4230,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -37888,17 +4239,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 BOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -340.59105084 - + Non-variational initial energy ------------------------------ @@ -37907,17340 +4253,1435 @@ set dft:direct F 2-e energy = 130.781547 HOMO = -0.168362 LUMO = -0.168362 + + Time after variat. SCF: 1.2 + Time prior to 1st pass: 1.2 - Time after variat. SCF: 194.1 - Time prior to 1st pass: 194.1 + #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 + Heap Space remaining (MW): 12.90 12899962 Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1773813110 -3.41D+02 2.83D-02 4.80D-02 194.5 - 8.24D-03 2.75D-02 - d= 0,ls=0.0,diis 2 -341.1928221805 -1.54D-02 1.26D-02 7.15D-03 194.9 - 7.69D-03 3.75D-03 - d= 0,ls=0.0,diis 3 -341.1976643309 -4.84D-03 2.95D-03 8.51D-04 195.2 - 1.66D-03 5.42D-04 - d= 0,ls=0.0,diis 4 -341.1981369048 -4.73D-04 5.12D-05 1.47D-07 195.6 - 3.75D-05 7.40D-08 - d= 0,ls=0.0,diis 5 -341.1981370522 -1.47D-07 5.38D-07 1.98D-10 196.0 - 4.93D-06 1.16D-09 + d= 0,ls=0.0,diis 1 -340.6435000156 -3.41D+02 2.43D-02 4.34D-02 1.3 + 9.96D-03 3.13D-02 + d= 0,ls=0.0,diis 2 -340.6554917049 -1.20D-02 1.18D-02 5.79D-03 1.3 + 7.53D-03 2.97D-03 + d= 0,ls=0.0,diis 3 -340.6592467703 -3.76D-03 3.32D-03 1.09D-03 1.3 + 1.97D-03 6.40D-04 + d= 0,ls=0.0,diis 4 -340.6598939031 -6.47D-04 6.99D-05 2.88D-07 1.4 + 2.28D-05 3.06D-08 + d= 0,ls=0.0,diis 5 -340.6598941145 -2.11D-07 2.11D-06 1.04D-09 1.4 + 8.00D-06 3.08D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -341.198137052150 - One electron energy = -471.390413802147 - Coulomb energy = 153.295653476922 - Exchange-Corr. energy = -23.103376726925 + Total DFT energy = -340.659894114523 + One electron energy = -471.185847231267 + Coulomb energy = 153.073484820169 + Exchange-Corr. energy = -22.547531703426 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 14.999999989493 - - Total iterative time = 1.9s + Numeric. integr. density = 14.999999988378 + Total iterative time = 0.2s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.640280D+01 + MO Center= -4.2D-19, 2.1D-19, -2.7D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996778 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.311174D+00 + MO Center= -2.0D-17, 2.2D-17, 7.6D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041100 1 P s 1 0.297343 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.539544D+00 + MO Center= 3.1D-18, -7.8D-17, 5.1D-19, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.683740 1 P py 5 0.658283 1 P px + 7 0.297830 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.539544D+00 + MO Center= 5.7D-17, 4.6D-18, 5.6D-18, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.663623 1 P py 7 -0.617283 1 P pz + 5 -0.410007 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.539544D+00 + MO Center= 1.1D-17, -4.3D-17, -6.7D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.720971 1 P pz 5 -0.622975 1 P px + 6 0.285733 1 P py + + Vector 6 Occ=1.000000D+00 E=-5.168705D-01 + MO Center= -3.8D-17, -3.9D-16, -3.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.621009 1 P s 4 -0.439658 1 P s + 2 0.361480 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.088177D-01 + MO Center= -1.0D-16, 5.1D-16, -1.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.724138 1 P py 12 -0.345758 1 P py + 6 -0.257263 1 P py 8 -0.200097 1 P px + + Vector 8 Occ=1.000000D+00 E=-2.088177D-01 + MO Center= 1.1D-16, 1.3D-17, -7.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.737574 1 P px 11 -0.352173 1 P px + 5 -0.262036 1 P px 9 0.184350 1 P py + + Vector 9 Occ=1.000000D+00 E=-2.088177D-01 + MO Center= 1.4D-17, 1.1D-16, 4.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.745362 1 P pz 13 -0.355892 1 P pz + 7 -0.264803 1 P pz 9 0.168790 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.066846D-01 + MO Center= -4.0D-16, 3.5D-16, 4.1D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.229614 1 P pz 10 1.109741 1 P pz + 7 -0.273637 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.066846D-01 + MO Center= -1.9D-15, -5.2D-15, 4.3D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.165583 1 P py 9 1.051953 1 P py + 11 0.410152 1 P px 8 0.370167 1 P px + 6 -0.259388 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.066846D-01 + MO Center= 7.8D-15, -2.9D-15, 8.5D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.165291 1 P px 8 1.051689 1 P px + 12 -0.401302 1 P py 9 -0.362180 1 P py + 5 -0.259323 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.468649D-01 + MO Center= -5.4D-15, 7.4D-15, -5.5D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839788 1 P s 3 1.514957 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.881855D-01 + MO Center= -3.2D-16, 1.3D-16, -2.3D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.915370 1 P dxx 17 -0.804739 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.881855D-01 + MO Center= -9.9D-17, -1.3D-16, 2.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.993532 1 P dzz 17 -0.591859 1 P dyy + 14 -0.401672 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 5.881855D-01 + MO Center= 4.9D-16, 2.6D-16, 4.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.465084 1 P dxz 18 0.739645 1 P dyz + 15 0.548206 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 5.881855D-01 + MO Center= 2.8D-16, 8.4D-16, -2.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.533850 1 P dxy 18 -0.784382 1 P dyz + 16 -0.177057 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 5.881855D-01 + MO Center= 2.8D-17, 9.2D-18, -8.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.354762 1 P dyz 16 -0.904536 1 P dxz + 15 0.588251 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.150711D+00 + MO Center= 2.3D-17, -8.4D-17, -2.9D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.884395 1 P s 14 2.590373 1 P dxx + 17 2.590373 1 P dyy 19 2.590373 1 P dzz + 2 0.632787 1 P s 1 0.204086 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.639133D+01 + MO Center= -2.7D-18, -4.4D-19, -3.0D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996803 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.298253D+00 + MO Center= -5.7D-19, 1.7D-17, 4.5D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041632 1 P s 1 0.297471 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.522363D+00 + MO Center= -5.8D-17, -2.3D-17, -5.7D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.893944 1 P px 6 0.407837 1 P py + 7 -0.160385 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.522363D+00 + MO Center= 1.9D-17, -2.7D-18, -6.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.693478 1 P pz 6 0.688670 1 P py + 5 -0.189768 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.522363D+00 + MO Center= -6.0D-18, -3.1D-17, -5.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.696100 1 P pz 6 -0.592108 1 P py + 5 0.395023 1 P px + + Vector 6 Occ=1.000000D+00 E=-3.911349D-01 + MO Center= 2.2D-16, 2.9D-16, -2.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.667848 1 P s 4 -0.461791 1 P s + 2 0.366180 1 P s + + Vector 7 Occ=0.000000D+00 E=-9.280734D-02 + MO Center= -1.0D-16, -3.2D-16, -3.8D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.657466 1 P py 12 -0.444059 1 P py + 6 -0.240827 1 P py 8 0.163094 1 P px + + Vector 8 Occ=0.000000D+00 E=-9.280734D-02 + MO Center= -1.9D-16, 1.7D-17, -8.4D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.659112 1 P px 11 -0.445170 1 P px + 5 -0.241430 1 P px 9 -0.163515 1 P py + + Vector 9 Occ=0.000000D+00 E=-9.280734D-02 + MO Center= 3.0D-16, -2.3D-16, 2.2D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.677393 1 P pz 13 -0.457517 1 P pz + 7 -0.248126 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.710497D-01 + MO Center= -2.2D-17, -4.7D-16, 1.7D-17, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.142962 1 P py 9 1.110287 1 P py + 13 -0.289396 1 P pz 10 -0.281122 1 P pz + 6 -0.278473 1 P py 11 -0.259065 1 P px + 8 -0.251659 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.710497D-01 + MO Center= 5.0D-18, -7.1D-16, -2.6D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171937 1 P pz 10 1.138433 1 P pz + 7 -0.285532 1 P pz 12 0.283676 1 P py + 9 0.275566 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.710497D-01 + MO Center= 1.3D-15, 3.0D-16, 2.6D-17, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.177623 1 P px 8 1.143956 1 P px + 5 -0.286917 1 P px 12 0.265316 1 P py + 9 0.257731 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.290361D-01 + MO Center= -1.5D-15, 8.9D-16, 2.5D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834315 1 P s 3 1.553512 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.254630D-01 + MO Center= 6.9D-17, -8.4D-17, -4.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.864778 1 P dxy 19 0.719755 1 P dzz + 18 -0.694876 1 P dyz 17 -0.523950 1 P dyy + 16 -0.327848 1 P dxz 14 -0.195805 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 7.254630D-01 + MO Center= -8.2D-17, -5.9D-17, 2.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.002699 1 P dxy 18 -0.674075 1 P dyz + 19 -0.623853 1 P dzz 17 0.518662 1 P dyy + 16 -0.449089 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.254630D-01 + MO Center= 2.1D-16, -1.2D-17, 4.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.919818 1 P dxx 17 -0.649011 1 P dyy + 16 -0.534012 1 P dxz 19 -0.270808 1 P dzz + 18 0.181660 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.254630D-01 + MO Center= -9.9D-17, 1.5D-16, -3.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.310678 1 P dyz 16 -0.876114 1 P dxz + 15 0.559071 1 P dxy 14 -0.259415 1 P dxx + + Vector 18 Occ=0.000000D+00 E= 7.254630D-01 + MO Center= -2.3D-16, -2.5D-16, -1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.279879 1 P dxz 15 0.966228 1 P dxy + 18 0.558474 1 P dyz 14 0.192958 1 P dxx + + Vector 19 Occ=0.000000D+00 E= 3.227771D+00 + MO Center= 7.7D-17, 5.8D-17, 1.1D-17, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.869186 1 P s 14 2.591027 1 P dxx + 17 2.591027 1 P dyy 19 2.591027 1 P dzz + 2 0.628561 1 P s 1 0.202681 1 P s + - Vector 1 Occ=1.000000D+00 E=-7.642815D+01 - MO Center= 6.7D-20, -3.7D-18, 6.2D-19, r^2= 4.1D-03 + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 8 9 11 + overlap 1.000 1.000 0.828 0.994 0.823 1.000 0.836 0.874 0.951 0.987 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 16 14 18 15 17 19 + overlap 0.834 0.844 1.000 0.921 0.733 0.933 0.715 0.964 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.26E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 +dft: gues 1 1 1 3.10E-2 3.30E-2 3.40E-2 3.40E-2 3.40E-2 3.40E-2 3.40E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.14 0.15 0.15 0.15 0.15 0.15 2.98E-2 0.0 0.0 0.0 +dft:xcrho 30 47 80 3.00E-2 3.37E-2 3.60E-2 3.14E-2 3.29E-2 3.48E-2 4.35E-4 0.0 0.0 0.0 +dft:tabcd 30 47 80 4.30E-2 4.50E-2 4.80E-2 4.24E-2 4.61E-2 4.92E-2 6.15E-4 0.0 0.0 0.0 +dft:ebf 30 47 80 1.90E-2 2.10E-2 2.50E-2 1.88E-2 2.02E-2 2.18E-2 2.72E-4 0.0 0.0 0.0 +dft:excf 30 47 80 1.00E-2 1.05E-2 1.10E-2 1.09E-2 1.17E-2 1.24E-2 1.55E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 7.57E-4 7.60E-4 7.61E-4 6.92E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.01E-5 4.03E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.89E-4 9.90E-4 9.91E-4 9.91E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 3.43E-3 3.43E-3 3.43E-3 6.86E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.14 0.15 0.15 0.15 0.15 0.15 2.99E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.00E-3 1.00E-3 2.13E-3 2.22E-3 2.26E-3 2.97E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.75E-3 5.00E-3 5.89E-3 5.91E-3 5.91E-3 5.91E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.19 0.19 0.19 0.20 0.20 0.20 0.20 0.0 0.0 0.0 +dft:total 1 1 1 0.20 0.21 0.21 0.21 0.21 0.21 0.21 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 6.28D-05s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.051510 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F T F 0.000000 1.431690 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.052 local + OPTX Exchange Functional 1.432 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 1.5 + Time prior to 1st pass: 1.5 + + #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.90 12899962 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.6420363302 -3.41D+02 2.52D-02 3.38D-02 1.5 + 5.07D-03 1.38D-02 + d= 0,ls=0.0,diis 2 -340.6553638137 -1.33D-02 9.46D-03 4.57D-03 1.5 + 6.80D-03 3.20D-03 + d= 0,ls=0.0,diis 3 -340.6587236353 -3.36D-03 2.22D-03 4.60D-04 1.5 + 9.32D-04 2.44D-04 + d= 0,ls=0.0,diis 4 -340.6589803420 -2.57D-04 9.03D-05 3.67D-07 1.6 + 1.34D-04 6.23D-07 + d= 0,ls=0.0,diis 5 -340.6589809790 -6.37D-07 6.72D-06 6.84D-09 1.6 + 1.94D-05 1.81D-08 + d= 0,ls=0.0,diis 6 -340.6589809911 -1.22D-08 1.46D-07 2.46D-12 1.6 + 1.63D-07 2.17D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -340.658980991136 + One electron energy = -471.346814789691 + Coulomb energy = 153.256639343815 + Exchange-Corr. energy = -22.568805545260 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989344 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.633492D+01 + MO Center= -7.7D-19, -2.4D-18, 5.5D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996744 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.342116D+00 + MO Center= 1.1D-16, 5.2D-17, -8.0D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044380 1 P s 1 0.298535 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.556119D+00 + MO Center= -3.2D-17, 3.4D-17, -4.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.706496 1 P pz 5 0.591059 1 P px + 6 0.378197 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.556119D+00 + MO Center= 1.6D-17, -3.4D-17, 3.0D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.726834 1 P py 7 -0.621392 1 P pz + 5 0.277677 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.556119D+00 + MO Center= -7.4D-17, -3.4D-17, 5.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.751708 1 P px 6 -0.565861 1 P py + 7 -0.325970 1 P pz + + Vector 6 Occ=1.000000D+00 E=-5.229571D-01 + MO Center= -8.1D-17, 9.0D-17, -3.9D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.588150 1 P s 4 -0.440904 1 P s + 2 0.355158 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.133767D-01 + MO Center= 1.3D-16, -1.2D-16, 2.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.779055 1 P pz 13 -0.350678 1 P pz + 7 -0.273397 1 P pz + + Vector 8 Occ=1.000000D+00 E=-2.133767D-01 + MO Center= 1.2D-16, -2.6D-16, -3.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.770268 1 P py 12 -0.346723 1 P py + 6 -0.270313 1 P py + + Vector 9 Occ=1.000000D+00 E=-2.133767D-01 + MO Center= 1.9D-16, 7.7D-17, -2.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.770523 1 P px 11 -0.346838 1 P px + 5 -0.270403 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.165833D-01 + MO Center= 1.6D-16, -4.9D-16, -2.1D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.211634 1 P pz 10 1.080696 1 P pz + 7 -0.263817 1 P pz 12 0.243498 1 P py + 9 0.217184 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.165833D-01 + MO Center= -5.7D-16, -9.8D-16, 1.2D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.923715 1 P py 9 0.823891 1 P py + 11 0.825809 1 P px 8 0.736566 1 P px + 6 -0.201126 1 P py 5 -0.179809 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.165833D-01 + MO Center= -2.1D-15, 1.5D-15, -3.7D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.919450 1 P px 8 0.820087 1 P px + 12 -0.794958 1 P py 9 -0.709049 1 P py + 13 0.259136 1 P pz 10 0.231132 1 P pz + 5 -0.200198 1 P px 6 0.173091 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.575341D-01 + MO Center= 2.3D-15, -6.5D-16, 2.5D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839508 1 P s 3 1.499184 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.825900D-01 + MO Center= 1.3D-16, -6.6D-18, 5.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.922854 1 P dzz 14 -0.790274 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 5.825900D-01 + MO Center= 1.2D-16, 6.2D-16, -1.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.936196 1 P dyy 14 -0.589005 1 P dxx + 18 -0.393207 1 P dyz 16 0.365996 1 P dxz + 19 -0.347191 1 P dzz 15 0.153534 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 5.825900D-01 + MO Center= 4.5D-17, 7.0D-16, 8.6D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.546773 1 P dxy 18 0.776448 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.825900D-01 + MO Center= 2.3D-16, 9.3D-17, -7.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.605888 1 P dxz 18 0.568220 1 P dyz + 15 -0.236358 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.825900D-01 + MO Center= 2.2D-16, -7.6D-17, -5.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.381457 1 P dyz 15 -0.725937 1 P dxy + 16 -0.534125 1 P dxz 17 0.304798 1 P dyy + 19 -0.164618 1 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.177061D+00 + MO Center= -3.2D-17, 5.1D-17, 3.1D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.891641 1 P s 14 2.589816 1 P dxx + 17 2.589816 1 P dyy 19 2.589816 1 P dzz + 2 0.631267 1 P s 1 0.203775 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.632347D+01 + MO Center= 1.4D-18, 6.0D-19, -1.0D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996780 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.332865D+00 + MO Center= -7.3D-17, 7.5D-17, -6.2D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044963 1 P s 1 0.298663 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.539822D+00 + MO Center= 1.1D-16, 8.9D-18, 5.8D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.785022 1 P px 7 0.528960 1 P pz + 6 -0.312502 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.539822D+00 + MO Center= -1.7D-17, -3.6D-17, 1.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.920430 1 P py 7 0.362852 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.539822D+00 + MO Center= -2.6D-17, -1.2D-17, 5.0D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.763056 1 P pz 5 -0.602158 1 P px + 6 -0.221057 1 P py + + Vector 6 Occ=1.000000D+00 E=-3.744640D-01 + MO Center= 2.0D-16, 2.6D-16, 1.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.596788 1 P s 4 -0.487081 1 P s + 2 0.356597 1 P s + + Vector 7 Occ=0.000000D+00 E=-8.243814D-02 + MO Center= -3.1D-17, -4.2D-17, -2.7D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.644841 1 P pz 13 -0.487001 1 P pz + 7 -0.237460 1 P pz + + Vector 8 Occ=0.000000D+00 E=-8.243814D-02 + MO Center= 1.6D-16, -3.3D-17, 6.3D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.517203 1 P py 12 -0.390605 1 P py + 8 -0.385826 1 P px 11 0.291386 1 P px + 6 -0.190457 1 P py + + Vector 9 Occ=0.000000D+00 E=-8.243814D-02 + MO Center= -4.2D-16, -3.3D-16, 7.0D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.518078 1 P px 9 0.389396 1 P py + 11 -0.391266 1 P px 12 -0.294082 1 P py + 5 -0.190780 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.787521D-01 + MO Center= 1.3D-15, 3.9D-15, -8.8D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.113204 1 P py 12 1.117884 1 P py + 8 0.328341 1 P px 11 0.329722 1 P px + 6 -0.278825 1 P py 10 -0.262232 1 P pz + 13 -0.263334 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.787521D-01 + MO Center= -4.8D-16, 5.7D-16, 2.0D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.117457 1 P pz 13 1.122154 1 P pz + 9 0.333110 1 P py 12 0.334510 1 P py + 7 -0.279891 1 P pz 8 -0.236908 1 P px + 11 -0.237904 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.787521D-01 + MO Center= 2.1D-15, -4.9D-16, 7.3D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.118867 1 P px 11 1.123570 1 P px + 10 0.313563 1 P pz 13 0.314881 1 P pz + 5 -0.280244 1 P px 9 -0.256147 1 P py + 12 -0.257224 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.442354D-01 + MO Center= -2.8D-15, -4.0D-15, -1.5D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.827839 1 P s 3 1.515962 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.411856D-01 + MO Center= -2.0D-16, 2.6D-17, 3.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.978595 1 P dzz 14 -0.622557 1 P dxx + 17 -0.356038 1 P dyy 18 -0.222655 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 7.411856D-01 + MO Center= 1.1D-16, 1.9D-16, 1.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.856917 1 P dyy 18 -0.722188 1 P dyz + 14 -0.666311 1 P dxx 15 -0.220465 1 P dxy + 19 -0.190606 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 7.411856D-01 + MO Center= -2.0D-16, -1.2D-16, -5.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.251685 1 P dyz 15 0.831951 1 P dxy + 16 0.451110 1 P dxz 14 -0.379679 1 P dxx + 17 0.351990 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 7.411856D-01 + MO Center= -1.1D-16, -7.0D-17, 1.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.434472 1 P dxz 15 -0.955686 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.411856D-01 + MO Center= 3.3D-17, -2.7D-16, -8.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.159430 1 P dxy 18 -0.919134 1 P dyz + 16 0.856360 1 P dxz 14 0.155155 1 P dxx + + Vector 19 Occ=0.000000D+00 E= 3.258573D+00 + MO Center= 6.3D-17, 8.6D-17, -2.0D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.886469 1 P s 14 2.590014 1 P dxx + 17 2.590014 1 P dyy 19 2.590014 1 P dzz + 2 0.628784 1 P s 1 0.203131 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 3 6 7 9 8 11 + overlap 1.000 1.000 0.725 0.808 0.599 1.000 0.990 0.708 0.705 0.985 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 14 15 16 17 18 19 + overlap 0.890 0.883 1.000 0.953 0.921 0.756 0.871 0.889 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.67E-4 2.68E-4 2.69E-4 4.48E-5 0.0 0.0 0.0 +dft: gues 1 1 1 3.20E-2 3.32E-2 3.40E-2 3.48E-2 3.48E-2 3.48E-2 3.48E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.16 0.16 0.16 0.17 0.17 0.17 2.75E-2 0.0 0.0 0.0 +dft:xcrho 42 57 78 3.70E-2 3.85E-2 4.20E-2 3.94E-2 3.98E-2 4.05E-2 5.19E-4 0.0 0.0 0.0 +dft:tabcd 42 57 78 5.00E-2 5.62E-2 5.90E-2 5.51E-2 5.61E-2 5.66E-2 7.26E-4 0.0 0.0 0.0 +dft:ebf 42 57 78 2.10E-2 2.37E-2 2.60E-2 2.42E-2 2.44E-2 2.49E-2 3.19E-4 0.0 0.0 0.0 +dft:excf 42 57 78 7.00E-3 8.75E-3 1.20E-2 7.98E-3 8.23E-3 8.52E-3 1.09E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 8.51E-4 8.52E-4 8.54E-4 6.57E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.79E-5 5.01E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 1.18E-3 1.18E-3 1.19E-3 9.88E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.50E-3 4.00E-3 4.07E-3 4.07E-3 4.08E-3 6.79E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.16 0.16 0.16 0.17 0.17 0.17 2.76E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.00E-3 1.00E-3 2.56E-3 2.64E-3 2.67E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.25E-3 6.00E-3 5.92E-3 5.93E-3 5.94E-3 5.94E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.21 0.21 0.21 0.22 0.22 0.22 0.22 0.0 0.0 0.0 +dft:total 1 1 1 0.22 0.22 0.22 0.23 0.23 0.23 0.23 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 3.78D-05s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F T T F 0.000000 1.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Perdew 1991 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 1.7 + Time prior to 1st pass: 1.7 + + #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.90 12899962 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.6135958776 -3.41D+02 2.43D-02 4.42D-02 1.7 + 1.02D-02 3.27D-02 + d= 0,ls=0.0,diis 2 -340.6255022357 -1.19D-02 1.21D-02 5.98D-03 1.7 + 7.70D-03 3.03D-03 + d= 0,ls=0.0,diis 3 -340.6293104090 -3.81D-03 3.48D-03 1.21D-03 1.8 + 2.09D-03 7.01D-04 + d= 0,ls=0.0,diis 4 -340.6300427847 -7.32D-04 7.53D-05 3.46D-07 1.8 + 9.95D-06 1.54D-08 + d= 0,ls=0.0,diis 5 -340.6300430197 -2.35D-07 3.30D-06 1.55D-09 1.8 + 7.16D-06 2.73D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -340.630043019720 + One electron energy = -471.174996147365 + Coulomb energy = 153.061529793427 + Exchange-Corr. energy = -22.516576665782 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999988334 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.639800D+01 + MO Center= -8.3D-19, 3.8D-18, -5.9D-18, r^2= 4.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996768 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.345462D+00 - MO Center= -6.1D-17, -1.4D-16, -5.5D-17, r^2= 9.1D-02 + + Vector 2 Occ=1.000000D+00 E=-6.310992D+00 + MO Center= 7.0D-18, -4.6D-17, -4.0D-17, r^2= 9.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.041513 1 P s 1 0.297505 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.573358D+00 - MO Center= -2.0D-17, -2.0D-17, 2.3D-17, r^2= 8.4D-02 + 2 1.040991 1 P s 1 0.297328 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.540013D+00 + MO Center= -2.0D-17, 5.8D-17, 9.9D-18, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.859537 1 P pz 5 -0.481346 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.573358D+00 - MO Center= 4.6D-17, -1.0D-17, 3.9D-17, r^2= 8.4D-02 + 6 0.899024 1 P py 5 -0.308533 1 P px + 7 0.293343 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.540013D+00 + MO Center= 1.0D-17, 3.6D-17, 1.5D-17, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.764627 1 P px 6 -0.537941 1 P py - 7 0.340640 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.573358D+00 - MO Center= 6.1D-17, 1.5D-16, 8.2D-17, r^2= 8.4D-02 + 5 0.703748 1 P px 7 -0.560463 1 P pz + 6 0.424390 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.540013D+00 + MO Center= 3.8D-18, -4.4D-17, 2.6D-17, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.825299 1 P py 5 0.416799 1 P px - 7 0.367737 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.294115D-01 - MO Center= -1.8D-16, 5.9D-16, 6.2D-16, r^2= 1.2D+00 + 7 0.767671 1 P pz 5 0.631691 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.170509D-01 + MO Center= -1.6D-16, -4.2D-16, -2.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.635212 1 P s 4 -0.427773 1 P s - 2 0.361789 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.185479D-01 - MO Center= 2.4D-16, 1.0D-16, 1.6D-16, r^2= 1.8D+00 + 3 0.622595 1 P s 4 -0.438741 1 P s + 2 0.361688 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.089790D-01 + MO Center= 2.9D-17, -2.7D-16, 3.8D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.780954 1 P px 11 -0.347776 1 P px - 5 -0.275176 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.185479D-01 - MO Center= 2.0D-16, 1.4D-17, 1.7D-17, r^2= 1.8D+00 + 9 0.625532 1 P py 10 -0.434616 1 P pz + 12 -0.299470 1 P py 6 -0.222325 1 P py + 13 0.208070 1 P pz 7 0.154470 1 P pz + + Vector 8 Occ=1.000000D+00 E=-2.089790D-01 + MO Center= 1.8D-16, 1.7D-16, 4.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.650029 1 P pz 9 -0.434244 1 P py - 13 -0.289472 1 P pz 7 -0.229044 1 P pz - 12 0.193378 1 P py 6 0.153010 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.185479D-01 - MO Center= 7.5D-17, -6.3D-16, -6.2D-16, r^2= 1.8D+00 + 10 0.591580 1 P pz 9 0.373438 1 P py + 8 0.310626 1 P px 13 -0.283216 1 P pz + 7 -0.210257 1 P pz 12 -0.178781 1 P py + + Vector 9 Occ=1.000000D+00 E=-2.089790D-01 + MO Center= -2.9D-16, 1.2D-16, -7.9D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.649806 1 P py 10 0.433381 1 P pz - 12 -0.289373 1 P py 6 -0.228965 1 P py - 13 -0.192994 1 P pz 7 -0.152705 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.032437D-01 - MO Center= -1.9D-16, -3.0D-17, 1.0D-16, r^2= 4.5D+00 + 8 0.695480 1 P px 11 -0.332958 1 P px + 5 -0.247185 1 P px 9 -0.234872 1 P py + 10 -0.216918 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.047074D-01 + MO Center= 8.9D-17, 5.5D-16, -8.3D-17, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.233611 1 P px 8 1.097932 1 P px - 5 -0.269136 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.032437D-01 - MO Center= 5.7D-16, -5.3D-15, -1.0D-17, r^2= 4.5D+00 + 12 1.206523 1 P py 9 1.089486 1 P py + 6 -0.268734 1 P py 13 -0.233550 1 P pz + 10 -0.210895 1 P pz 11 0.151867 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.047074D-01 + MO Center= -1.3D-15, -8.5D-16, -5.0D-15, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.234690 1 P py 9 1.098892 1 P py - 6 -0.269372 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.032437D-01 - MO Center= 3.9D-16, 8.9D-17, 9.7D-15, r^2= 4.5D+00 + 13 1.187995 1 P pz 10 1.072756 1 P pz + 11 0.290841 1 P px 7 -0.264608 1 P pz + 8 0.262628 1 P px 12 0.193355 1 P py + 9 0.174599 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.047074D-01 + MO Center= 3.1D-15, -7.5D-16, -5.2D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.242342 1 P pz 10 1.105703 1 P pz - 7 -0.271041 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.409266D-01 - MO Center= -6.3D-16, 5.3D-15, -9.6D-15, r^2= 3.0D+00 + 11 1.194008 1 P px 8 1.078185 1 P px + 5 -0.265947 1 P px 13 -0.259671 1 P pz + 10 -0.234482 1 P pz 12 -0.200557 1 P py + 9 -0.181102 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.468274D-01 + MO Center= -2.0D-15, 6.2D-16, 5.7D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.842567 1 P s 3 1.519937 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.749493D-01 - MO Center= -2.5D-17, -2.2D-16, 2.4D-16, r^2= 8.9D-01 + 4 1.840004 1 P s 3 1.515943 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.878529D-01 + MO Center= 1.9D-16, -1.2D-17, 6.4D-18, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.725008 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 5.749493D-01 - MO Center= -1.2D-16, 7.1D-17, -1.8D-16, r^2= 8.9D-01 + 14 0.873568 1 P dxx 19 -0.844302 1 P dzz + 18 0.165405 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 5.878529D-01 + MO Center= -9.7D-17, 3.1D-16, -2.8D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.711056 1 P dxz 15 -0.228330 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 5.749493D-01 - MO Center= 2.5D-17, 3.9D-17, -2.9D-16, r^2= 8.9D-01 + 17 0.990721 1 P dyy 19 -0.509853 1 P dzz + 14 -0.480868 1 P dxx 18 0.223165 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 5.878529D-01 + MO Center= 2.3D-16, 2.1D-16, 1.6D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.898351 1 P dzz 15 -0.668705 1 P dxy - 14 -0.598991 1 P dxx 17 -0.299360 1 P dyy - 16 -0.172346 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 5.749493D-01 - MO Center= -9.9D-17, 9.4D-17, -2.1D-17, r^2= 8.9D-01 + 15 1.253158 1 P dxy 16 1.013276 1 P dxz + 18 0.623285 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.878529D-01 + MO Center= 1.6D-16, -1.0D-16, -2.6D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.126583 1 P dxy 17 -0.756364 1 P dyy - 19 0.409828 1 P dzz 14 0.346536 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 5.749493D-01 - MO Center= -2.0D-16, 3.5D-16, 2.5D-17, r^2= 8.9D-01 + 18 1.590935 1 P dyz 15 -0.512901 1 P dxy + 16 -0.353694 1 P dxz 19 0.159520 1 P dzz + + Vector 18 Occ=0.000000D+00 E= 5.878529D-01 + MO Center= 3.3D-16, 5.3D-16, -6.6D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.105231 1 P dxy 14 -0.719979 1 P dxx - 17 0.578681 1 P dyy 16 0.179032 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.133381D+00 - MO Center= -1.0D-18, 1.1D-16, 6.5D-17, r^2= 7.5D-01 + 16 1.357396 1 P dxz 15 -1.071639 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.149514D+00 + MO Center= -2.9D-18, 6.6D-17, -8.5D-17, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 5.881580 1 P s 14 2.590574 1 P dxx - 17 2.590574 1 P dyy 19 2.590574 1 P dzz - 2 0.632078 1 P s 1 0.203805 1 P s - - + 3 5.883977 1 P s 14 2.590406 1 P dxx + 17 2.590406 1 P dyy 19 2.590406 1 P dzz + 2 0.632845 1 P s 1 0.204103 1 P s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.641658D+01 - MO Center= 2.1D-18, -8.1D-19, 3.7D-19, r^2= 4.1D-03 + + Vector 1 Occ=1.000000D+00 E=-7.638650D+01 + MO Center= -6.1D-18, -1.5D-18, -5.7D-19, r^2= 4.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.996792 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.333659D+00 - MO Center= 8.0D-17, 2.6D-17, -3.2D-17, r^2= 9.1D-02 + + Vector 2 Occ=1.000000D+00 E=-6.297891D+00 + MO Center= -1.2D-16, 4.0D-17, 5.2D-17, r^2= 9.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.041894 1 P s 1 0.297585 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.557250D+00 - MO Center= -3.0D-17, -8.7D-17, 3.8D-17, r^2= 8.3D-02 + 2 1.041495 1 P s 1 0.297447 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.522751D+00 + MO Center= -2.4D-17, -5.3D-18, 5.4D-18, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.785438 1 P py 5 0.456969 1 P px - 7 -0.406926 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.557250D+00 - MO Center= -3.6D-17, -5.1D-17, -5.2D-17, r^2= 8.3D-02 + 6 0.890484 1 P py 5 0.438973 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.522751D+00 + MO Center= 3.1D-17, -2.3D-17, -5.0D-17, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.883244 1 P pz 5 0.401172 1 P px - 6 0.224195 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.557250D+00 - MO Center= -8.1D-17, 4.1D-17, 1.9D-17, r^2= 8.3D-02 + 7 0.991974 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.522751D+00 + MO Center= 1.0D-16, -1.8D-17, -1.3D-17, r^2= 8.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.788392 1 P px 6 -0.569338 1 P py - 7 -0.213574 1 P pz - - Vector 6 Occ=1.000000D+00 E=-4.417358D-01 - MO Center= 1.5D-16, 1.8D-17, -1.1D-16, r^2= 1.2D+00 + 5 0.893526 1 P px 6 -0.437112 1 P py + + Vector 6 Occ=1.000000D+00 E=-3.916410D-01 + MO Center= -9.4D-17, 7.0D-17, -9.6D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.637987 1 P s 4 -0.470910 1 P s - 2 0.363319 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.419203D-01 - MO Center= -5.1D-16, -1.0D-16, 3.6D-17, r^2= 2.0D+00 + 3 0.670147 1 P s 4 -0.463558 1 P s + 2 0.366655 1 P s + + Vector 7 Occ=0.000000D+00 E=-9.405100D-02 + MO Center= 6.0D-16, -5.1D-16, 4.4D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.675037 1 P px 11 -0.401858 1 P px - 5 -0.243522 1 P px 9 0.221287 1 P py - - Vector 8 Occ=0.000000D+00 E=-1.419203D-01 - MO Center= 1.9D-16, 3.9D-17, 3.4D-16, r^2= 2.0D+00 + 8 0.561801 1 P px 11 -0.389321 1 P px + 9 -0.361690 1 P py 12 0.250647 1 P py + 5 -0.206521 1 P px + + Vector 8 Occ=0.000000D+00 E=-9.405100D-02 + MO Center= 6.3D-17, 9.4D-17, -8.7D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.611317 1 P py 12 -0.363925 1 P py - 10 0.289882 1 P pz 8 -0.222717 1 P px - 6 -0.220535 1 P py 13 -0.172570 1 P pz - - Vector 9 Occ=0.000000D+00 E=-1.419203D-01 - MO Center= -3.2D-17, -1.7D-16, 1.1D-16, r^2= 2.0D+00 + 9 0.563566 1 P py 12 -0.390544 1 P py + 8 0.347911 1 P px 11 -0.241098 1 P px + 6 -0.207170 1 P py + + Vector 9 Occ=0.000000D+00 E=-9.405100D-02 + MO Center= 2.0D-17, 5.1D-17, 1.3D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.648545 1 P pz 13 -0.386087 1 P pz - 9 -0.290975 1 P py 7 -0.233965 1 P pz - 12 0.173221 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.514276D-01 - MO Center= -6.2D-15, 2.1D-15, 1.3D-16, r^2= 4.3D+00 + 10 0.658258 1 P pz 13 -0.456164 1 P pz + 7 -0.241979 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.678074D-01 + MO Center= 1.3D-16, -6.5D-16, 3.1D-16, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.147666 1 P px 8 1.084660 1 P px - 12 -0.412799 1 P py 9 -0.390137 1 P py - 5 -0.269792 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.514276D-01 - MO Center= 1.6D-15, 4.4D-15, -4.2D-16, r^2= 4.3D+00 + 12 1.148844 1 P py 9 1.122339 1 P py + 11 -0.304446 1 P px 8 -0.297422 1 P px + 6 -0.282020 1 P py 13 -0.195214 1 P pz + 10 -0.190710 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.678074D-01 + MO Center= -2.3D-15, 1.1D-16, 3.9D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.144955 1 P py 9 1.082099 1 P py - 11 0.410538 1 P px 8 0.388000 1 P px - 6 -0.269155 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.514276D-01 - MO Center= 1.3D-16, 3.6D-16, 3.9D-15, r^2= 4.3D+00 + 13 1.033344 1 P pz 10 1.009503 1 P pz + 11 -0.618631 1 P px 8 -0.604359 1 P px + 7 -0.253667 1 P pz 5 0.151863 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.678074D-01 + MO Center= -2.3D-16, -1.1D-16, -2.0D-16, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.216225 1 P pz 10 1.149456 1 P pz - 7 -0.285909 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.934756D-01 - MO Center= 4.6D-15, -6.7D-15, -3.9D-15, r^2= 3.0D+00 + 11 0.987546 1 P px 8 0.964762 1 P px + 13 0.587139 1 P pz 10 0.573593 1 P pz + 12 0.361470 1 P py 9 0.353130 1 P py + 5 -0.242424 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.229405D-01 + MO Center= 2.4D-15, 4.9D-16, -3.9D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.832010 1 P s 3 1.546434 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.742383D-01 - MO Center= -6.7D-17, -8.2D-18, -1.9D-16, r^2= 8.9D-01 + 4 1.833876 1 P s 3 1.553187 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.253366D-01 + MO Center= -1.5D-16, 2.8D-16, 1.9D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.886516 1 P dyy 19 -0.737981 1 P dzz - 18 0.416151 1 P dyz 16 -0.335752 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 6.742383D-01 - MO Center= -2.4D-16, 3.3D-16, 1.9D-18, r^2= 8.9D-01 + 18 1.338937 1 P dyz 15 -0.972196 1 P dxy + 16 -0.500104 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 7.253366D-01 + MO Center= 7.5D-17, 6.1D-17, -4.2D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.659684 1 P dxy 18 0.429518 1 P dyz - 16 0.243590 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 6.742383D-01 - MO Center= 4.8D-17, -1.6D-17, 6.5D-17, r^2= 8.9D-01 + 19 0.972671 1 P dzz 14 -0.593098 1 P dxx + 17 -0.379573 1 P dyy 18 -0.266792 1 P dyz + 15 -0.186051 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 7.253366D-01 + MO Center= -1.9D-16, -9.9D-18, -5.5D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.633967 1 P dxz 18 0.404198 1 P dyz - 15 -0.348808 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 6.742383D-01 - MO Center= 6.6D-17, -2.1D-16, -2.4D-16, r^2= 8.9D-01 + 17 0.852288 1 P dyy 14 -0.767131 1 P dxx + 15 0.392091 1 P dxy 16 -0.381935 1 P dxz + 18 0.236892 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.253366D-01 + MO Center= -4.2D-17, 3.2D-16, -3.3D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.574350 1 P dyz 16 -0.396924 1 P dxz - 15 -0.338505 1 P dxy 17 -0.264259 1 P dyy - 19 0.231864 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 6.742383D-01 - MO Center= -5.1D-16, -1.3D-16, 1.4D-16, r^2= 8.9D-01 + 16 1.304250 1 P dxz 15 -0.969644 1 P dxy + 17 0.315279 1 P dyy 14 -0.241751 1 P dxx + 18 -0.179504 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 7.253366D-01 + MO Center= -1.3D-16, 2.1D-16, -3.0D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.988264 1 P dxx 19 -0.625280 1 P dzz - 17 -0.362984 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.187149D+00 - MO Center= 3.5D-17, 4.0D-18, 1.7D-18, r^2= 7.6D-01 + 18 1.023587 1 P dyz 15 0.962433 1 P dxy + 16 0.944778 1 P dxz 19 0.197313 1 P dzz + 17 -0.163059 1 P dyy + + Vector 19 Occ=0.000000D+00 E= 3.225690D+00 + MO Center= -1.8D-17, -1.8D-17, -7.0D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 5.874364 1 P s 14 2.590851 1 P dxx - 17 2.590851 1 P dyy 19 2.590851 1 P dzz - 2 0.629731 1 P s 1 0.203081 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 3 6 7 9 8 10 - overlap 1.000 1.000 0.686 0.844 0.696 1.000 0.956 0.981 0.951 0.892 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 17 16 18 14 18 19 - overlap 0.891 0.997 1.000 0.911 0.939 0.700 0.717 0.668 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7506 (Exact = 3.7500) - - - Task times cpu: 2.0s wall: 2.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.42800000 Hartree-Fock Exchange - 1.00000000 MPW1K (BJ Lynch, PL Fast, M Harris, DG Truhlar, J.Phys.Chem. A 104, 4811 (2000) doi:10.1021/jp000497z) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 196.1 - Time prior to 1st pass: 196.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.2123365818 -3.41D+02 2.13D-02 2.91D-02 196.6 - 6.50D-03 8.35D-03 - d= 0,ls=0.0,diis 2 -341.2308576998 -1.85D-02 3.78D-03 1.32D-03 197.0 - 4.45D-03 1.81D-03 - d= 0,ls=0.0,diis 3 -341.2317840734 -9.26D-04 6.62D-04 3.49D-05 197.5 - 3.04D-04 2.09D-05 - d= 0,ls=0.0,diis 4 -341.2318115510 -2.75D-05 1.10D-04 3.76D-07 197.9 - 2.23D-04 1.90D-06 - d= 0,ls=0.0,diis 5 -341.2318131680 -1.62D-06 1.07D-05 5.86D-09 198.4 - 1.25D-05 4.65D-09 - d= 0,ls=0.0,diis 6 -341.2318131744 -6.40D-09 4.73D-07 1.18D-11 198.8 - 1.77D-07 1.62D-12 - - - Total DFT energy = -341.231813174366 - One electron energy = -471.518571970044 - Coulomb energy = 153.444750830790 - Exchange-Corr. energy = -23.157992035113 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989769 - - Total iterative time = 2.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.794638D+01 - MO Center= 2.2D-18, 4.8D-18, 1.3D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996827 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.870040D+00 - MO Center= -3.1D-17, -7.5D-18, -8.3D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.046005 1 P s 1 0.299106 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.955977D+00 - MO Center= 1.8D-17, -3.4D-17, 3.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.840604 1 P py 7 -0.417132 1 P pz - 5 -0.335555 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.955977D+00 - MO Center= -1.6D-17, 2.5D-17, 4.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.770340 1 P pz 5 -0.617542 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.955977D+00 - MO Center= 1.9D-17, 7.5D-17, 6.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.706581 1 P px 6 0.517849 1 P py - 7 0.475172 1 P pz - - Vector 6 Occ=1.000000D+00 E=-6.790916D-01 - MO Center= 8.6D-17, -1.2D-16, 2.9D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.594886 1 P s 4 -0.447095 1 P s - 2 0.353611 1 P s - - Vector 7 Occ=1.000000D+00 E=-3.105059D-01 - MO Center= 1.3D-16, 2.0D-17, 2.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.698337 1 P pz 13 -0.305525 1 P pz - 9 0.285633 1 P py 7 -0.242867 1 P pz - 8 0.219535 1 P px - - Vector 8 Occ=1.000000D+00 E=-3.105059D-01 - MO Center= 6.5D-18, 3.0D-16, -1.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.690102 1 P py 10 -0.335488 1 P pz - 12 -0.301922 1 P py 6 -0.240003 1 P py - 8 0.169303 1 P px - - Vector 9 Occ=1.000000D+00 E=-3.105059D-01 - MO Center= -2.6D-16, 1.6D-16, 1.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.735253 1 P px 11 -0.321676 1 P px - 5 -0.255705 1 P px 9 -0.244192 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.575578D-01 - MO Center= 2.1D-16, 4.8D-17, 1.3D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.230935 1 P pz 10 1.091778 1 P pz - 7 -0.264750 1 P pz 11 0.173350 1 P px - 8 0.153753 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.575578D-01 - MO Center= 1.3D-15, -5.6D-15, 4.4D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.210187 1 P py 9 1.073375 1 P py - 11 -0.290445 1 P px 6 -0.260287 1 P py - 8 -0.257610 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.575578D-01 - MO Center= 1.0D-15, 1.4D-16, -1.4D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.197919 1 P px 8 1.062495 1 P px - 12 0.284077 1 P py 5 -0.257649 1 P px - 9 0.251962 1 P py 13 -0.183599 1 P pz - 10 -0.162843 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.001464D-01 - MO Center= -2.5D-15, 5.4D-15, -1.4D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.838036 1 P s 3 1.485987 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.744973D-01 - MO Center= -5.2D-17, 5.0D-16, -9.0D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.907325 1 P dyy 14 -0.766679 1 P dxx - 15 0.321477 1 P dxy 16 -0.187136 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 6.744973D-01 - MO Center= 6.6D-17, 1.8D-17, 1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.899889 1 P dzz 14 -0.635711 1 P dxx - 15 -0.559021 1 P dxy 16 0.334448 1 P dxz - 17 -0.264178 1 P dyy - - Vector 16 Occ=0.000000D+00 E= 6.744973D-01 - MO Center= -8.9D-17, 2.6D-16, 6.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.486640 1 P dxy 16 -0.426788 1 P dxz - 19 0.382017 1 P dzz 18 0.337283 1 P dyz - 17 -0.309522 1 P dyy - - Vector 17 Occ=0.000000D+00 E= 6.744973D-01 - MO Center= -1.6D-16, 9.4D-17, 2.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.580276 1 P dxz 15 0.595095 1 P dxy - 18 -0.364961 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 6.744973D-01 - MO Center= 4.4D-17, 2.6D-16, 1.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.656756 1 P dyz 16 0.416778 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.320280D+00 - MO Center= -4.1D-17, 1.4D-17, 2.3D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.894214 1 P s 14 2.589493 1 P dxx - 17 2.589493 1 P dyy 19 2.589493 1 P dzz - 2 0.629652 1 P s 1 0.203199 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.793047D+01 - MO Center= 6.5D-19, -2.4D-18, -2.5D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996876 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.854129D+00 - MO Center= 7.2D-17, -1.3D-17, 3.9D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.046322 1 P s 1 0.299081 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.929661D+00 - MO Center= -6.1D-18, 5.9D-17, -2.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.928956 1 P pz 5 0.297053 1 P px - 6 0.205154 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.929661D+00 - MO Center= 6.1D-18, -3.4D-17, 7.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.971765 1 P py 7 -0.220502 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.929661D+00 - MO Center= -3.8D-17, 3.7D-17, 1.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.951161 1 P px 7 -0.285845 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.137353D-01 - MO Center= 2.7D-16, -8.2D-17, -1.2D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.627116 1 P s 4 -0.460746 1 P s - 2 0.355944 1 P s - - Vector 7 Occ=0.000000D+00 E=-7.168734D-02 - MO Center= 6.7D-17, 5.6D-17, 5.5D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.622160 1 P pz 13 -0.499317 1 P pz - 7 -0.231345 1 P pz - - Vector 8 Occ=0.000000D+00 E=-7.168734D-02 - MO Center= -3.3D-17, 4.8D-17, -9.5D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.571344 1 P py 12 -0.458534 1 P py - 8 -0.264005 1 P px 6 -0.212450 1 P py - 11 0.211878 1 P px - - Vector 9 Occ=0.000000D+00 E=-7.168734D-02 - MO Center= -1.4D-16, -1.9D-16, 3.4D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.569882 1 P px 11 -0.457361 1 P px - 9 0.254817 1 P py 5 -0.211906 1 P px - 12 -0.204505 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.182721D-01 - MO Center= 4.6D-16, 3.0D-17, 2.3D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.182166 1 P pz 13 1.171081 1 P pz - 7 -0.297667 1 P pz 8 0.188452 1 P px - 11 0.186685 1 P px - - Vector 11 Occ=0.000000D+00 E= 3.182721D-01 - MO Center= -3.7D-16, 1.7D-15, -2.2D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.187403 1 P py 12 1.176269 1 P py - 6 -0.298986 1 P py 8 -0.160912 1 P px - 11 -0.159403 1 P px - - Vector 12 Occ=0.000000D+00 E= 3.182721D-01 - MO Center= -1.0D-15, -2.2D-16, 1.5D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.173117 1 P px 11 1.162117 1 P px - 5 -0.295388 1 P px 10 -0.195710 1 P pz - 13 -0.193875 1 P pz 9 0.152001 1 P py - 12 0.150576 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.605469D-01 - MO Center= 6.5D-16, -1.7D-15, -2.6D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.834669 1 P s 3 1.493552 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.891288D-01 - MO Center= 1.7D-16, 6.6D-18, 2.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.928382 1 P dzz 14 -0.676526 1 P dxx - 16 0.312146 1 P dxz 18 -0.271398 1 P dyz - 15 -0.250763 1 P dxy 17 -0.251857 1 P dyy - - Vector 15 Occ=0.000000D+00 E= 7.891288D-01 - MO Center= -3.3D-16, 2.4D-16, -6.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.847022 1 P dyy 15 0.815762 1 P dxy - 14 0.591347 1 P dxx 19 0.255675 1 P dzz - 18 -0.227658 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 7.891288D-01 - MO Center= -1.4D-16, 1.6D-16, 3.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.083273 1 P dxy 16 0.811617 1 P dxz - 18 -0.751330 1 P dyz 17 0.445151 1 P dyy - 14 -0.269536 1 P dxx 19 -0.175615 1 P dzz - - Vector 17 Occ=0.000000D+00 E= 7.891288D-01 - MO Center= 9.7D-17, 2.3D-16, 4.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.510193 1 P dyz 15 0.704798 1 P dxy - 16 0.314517 1 P dxz 14 -0.198707 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 7.891288D-01 - MO Center= -4.2D-17, -4.8D-17, 7.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.458503 1 P dxz 15 -0.775519 1 P dxy - 14 0.283702 1 P dxx 18 0.171276 1 P dyz - 19 -0.153483 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.367395D+00 - MO Center= -1.2D-17, 3.8D-17, -1.0D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.888976 1 P s 14 2.589689 1 P dxx - 17 2.589689 1 P dyy 19 2.589689 1 P dzz - 2 0.627602 1 P s 1 0.202639 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 8 9 10 - overlap 1.000 1.000 0.909 0.824 0.763 1.000 0.945 0.733 0.738 0.991 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 15 14 18 16 17 19 - overlap 0.986 0.986 1.000 0.759 0.961 0.598 0.756 0.829 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7501 (Exact = 3.7500) - - - Task times cpu: 2.8s wall: 2.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.31000000 Hartree-Fock Exchange - 1.00000000 MPW1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 198.9 - Time prior to 1st pass: 198.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.2368504025 -3.41D+02 2.41D-02 3.36D-02 199.4 - 6.61D-03 1.15D-02 - d= 0,ls=0.0,diis 2 -341.2557864931 -1.89D-02 5.76D-03 2.38D-03 199.9 - 5.60D-03 2.62D-03 - d= 0,ls=0.0,diis 3 -341.2576488949 -1.86D-03 9.74D-04 8.36D-05 200.4 - 2.39D-04 4.34D-05 - d= 0,ls=0.0,diis 4 -341.2576941222 -4.52D-05 8.55D-05 2.21D-07 200.8 - 2.07D-04 1.66D-06 - d= 0,ls=0.0,diis 5 -341.2576953949 -1.27D-06 5.93D-06 1.64D-09 201.3 - 1.01D-05 3.42D-09 - d= 0,ls=0.0,diis 6 -341.2576953977 -2.75D-09 3.10D-07 4.62D-12 201.8 - 6.68D-08 3.31D-13 - - - Total DFT energy = -341.257695397667 - One electron energy = -471.523376517661 - Coulomb energy = 153.447737930896 - Exchange-Corr. energy = -23.182056810903 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989955 - - Total iterative time = 2.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.752504D+01 - MO Center= -4.7D-18, 4.8D-18, 4.2D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996861 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.712914D+00 - MO Center= -5.4D-17, 3.5D-17, -3.8D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044956 1 P s 1 0.298605 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.844565D+00 - MO Center= 2.9D-17, -2.0D-17, 3.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.839878 1 P pz 6 0.470209 1 P py - 5 0.258100 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.844565D+00 - MO Center= -9.8D-18, -3.3D-17, 1.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.664146 1 P py 7 -0.531398 1 P pz - 5 0.519263 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.844565D+00 - MO Center= 6.5D-17, -3.1D-17, 1.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.810467 1 P px 6 -0.575257 1 P py - - Vector 6 Occ=1.000000D+00 E=-6.261627D-01 - MO Center= -2.5D-16, 1.7D-16, 2.3D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.603644 1 P s 4 -0.435937 1 P s - 2 0.354408 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.778563D-01 - MO Center= 5.6D-17, 1.0D-16, -1.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.677876 1 P py 10 -0.364054 1 P pz - 12 -0.292949 1 P py 6 -0.235510 1 P py - 8 0.172169 1 P px 13 0.157329 1 P pz - - Vector 8 Occ=1.000000D+00 E=-2.778563D-01 - MO Center= 6.1D-18, -3.8D-17, -4.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.698275 1 P pz 9 0.341286 1 P py - 13 -0.301764 1 P pz 7 -0.242597 1 P pz - - Vector 9 Occ=1.000000D+00 E=-2.778563D-01 - MO Center= -1.2D-16, -4.2D-17, -1.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.757907 1 P px 11 -0.327535 1 P px - 5 -0.263314 1 P px 9 -0.213778 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.415431D-01 - MO Center= -2.1D-16, -2.6D-15, -8.3D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.241916 1 P py 9 1.098862 1 P py - 6 -0.266459 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.415431D-01 - MO Center= 1.9D-16, -7.2D-17, 4.0D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.241742 1 P pz 10 1.098708 1 P pz - 7 -0.266422 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.415431D-01 - MO Center= 4.2D-15, -2.5D-16, -4.2D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.238852 1 P px 8 1.096151 1 P px - 5 -0.265802 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.845894D-01 - MO Center= -4.3D-15, 3.2D-15, -3.5D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.840703 1 P s 3 1.492696 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.351722D-01 - MO Center= 2.8D-16, 1.9D-17, 7.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.668191 1 P dxz 15 0.459422 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 6.351722D-01 - MO Center= 4.8D-17, -1.1D-16, 1.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.222670 1 P dxy 18 -0.882617 1 P dyz - 19 -0.430115 1 P dzz 16 -0.380272 1 P dxz - 17 0.296393 1 P dyy - - Vector 16 Occ=0.000000D+00 E= 6.351722D-01 - MO Center= 7.3D-17, 4.4D-20, 1.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.044957 1 P dxy 17 -0.639360 1 P dyy - 19 0.593583 1 P dzz 18 0.563024 1 P dyz - 16 -0.254229 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 6.351722D-01 - MO Center= -3.6D-17, -3.3D-17, -1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.377058 1 P dyz 19 -0.542160 1 P dzz - 17 0.419451 1 P dyy 15 0.355323 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 6.351722D-01 - MO Center= -8.2D-17, -1.6D-16, 2.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.981755 1 P dxx 17 -0.572213 1 P dyy - 19 -0.409542 1 P dzz 15 -0.275354 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.232538D+00 - MO Center= 9.1D-19, -2.7D-17, -2.0D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.891715 1 P s 14 2.589770 1 P dxx - 17 2.589770 1 P dyy 19 2.589770 1 P dzz - 2 0.630974 1 P s 1 0.203492 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.751055D+01 - MO Center= 2.7D-18, -3.1D-18, -8.2D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996903 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.699860D+00 - MO Center= -4.1D-17, 1.3D-17, -1.3D-18, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044992 1 P s 1 0.298508 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.822509D+00 - MO Center= 1.7D-17, -3.1D-17, -4.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.713167 1 P pz 5 -0.536993 1 P px - 6 0.442709 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.822509D+00 - MO Center= -6.5D-18, -1.8D-17, 1.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.886551 1 P py 5 0.357958 1 P px - 7 -0.280807 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.822509D+00 - MO Center= -1.6D-17, -2.4D-17, -1.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.759252 1 P px 7 0.636788 1 P pz - - Vector 6 Occ=1.000000D+00 E=-4.920767D-01 - MO Center= 1.4D-16, 4.1D-16, 6.8D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.621571 1 P s 4 -0.473092 1 P s - 2 0.357524 1 P s - - Vector 7 Occ=0.000000D+00 E=-9.441225D-02 - MO Center= -1.4D-16, -3.2D-16, -1.4D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.561779 1 P py 12 -0.438689 1 P py - 8 0.237100 1 P px 6 -0.208333 1 P py - 10 0.191639 1 P pz 11 -0.185150 1 P px - - Vector 8 Occ=0.000000D+00 E=-9.441225D-02 - MO Center= -6.2D-17, 1.2D-16, -6.3D-18, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.511262 1 P px 11 -0.399241 1 P px - 9 -0.298125 1 P py 10 0.241392 1 P pz - 12 0.232804 1 P py 5 -0.189599 1 P px - 13 -0.188501 1 P pz - - Vector 9 Occ=0.000000D+00 E=-9.441225D-02 - MO Center= -1.5D-16, 2.6D-17, 2.3D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.559948 1 P pz 13 -0.437260 1 P pz - 8 -0.301550 1 P px 11 0.235478 1 P px - 7 -0.207654 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.915039D-01 - MO Center= -8.5D-18, 1.6D-15, 1.1D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.193292 1 P py 12 1.189389 1 P py - 6 -0.300300 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.915039D-01 - MO Center= 4.3D-16, 3.9D-17, -8.6D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.193273 1 P pz 13 1.189370 1 P pz - 7 -0.300295 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.915039D-01 - MO Center= 2.3D-15, -2.5D-16, -3.6D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.191658 1 P px 11 1.187761 1 P px - 5 -0.299889 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.316569D-01 - MO Center= -3.0D-15, -1.3D-15, 8.1D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.831521 1 P s 3 1.505690 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.508566D-01 - MO Center= 1.3D-16, 3.1D-17, 6.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.727621 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 7.508566D-01 - MO Center= 7.3D-17, 3.3D-16, 1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.434194 1 P dyz 15 0.970781 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.508566D-01 - MO Center= 4.7D-16, 4.3D-17, -3.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.430479 1 P dxy 18 -0.969643 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 7.508566D-01 - MO Center= -5.0D-17, 5.9D-17, 8.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.995934 1 P dzz 14 -0.573035 1 P dxx - 17 -0.422899 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 7.508566D-01 - MO Center= -1.8D-16, -1.8D-16, -2.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.906109 1 P dyy 14 -0.819375 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.299425D+00 - MO Center= 2.8D-17, -1.2D-17, -1.5D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.886562 1 P s 14 2.589907 1 P dxx - 17 2.589907 1 P dyy 19 2.589907 1 P dzz - 2 0.628549 1 P s 1 0.202875 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 5 6 7 7 8 10 - overlap 1.000 1.000 0.686 0.930 0.727 1.000 0.692 0.702 0.869 0.991 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 14 16 15 15 18 19 - overlap 0.983 0.983 1.000 0.978 0.884 0.611 0.770 0.857 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 3.0s wall: 3.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.44000000 Hartree-Fock Exchange - 1.00000000 MPWB1K (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 201.9 - Time prior to 1st pass: 201.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.2361772190 -3.41D+02 2.25D-02 3.03D-02 202.4 - 5.86D-03 7.34D-03 - d= 0,ls=0.0,diis 2 -341.2556310448 -1.95D-02 3.97D-03 1.41D-03 202.9 - 4.93D-03 2.22D-03 - d= 0,ls=0.0,diis 3 -341.2568204404 -1.19D-03 7.46D-04 4.01D-05 203.4 - 4.49D-04 2.59D-05 - d= 0,ls=0.0,diis 4 -341.2568584677 -3.80D-05 1.31D-04 4.70D-07 203.8 - 2.73D-04 2.66D-06 - d= 0,ls=0.0,diis 5 -341.2568607626 -2.29D-06 1.12D-05 6.50D-09 204.3 - 1.18D-05 4.26D-09 - d= 0,ls=0.0,diis 6 -341.2568607683 -5.73D-09 4.76D-07 1.14D-11 204.8 - 1.74D-07 1.90D-12 - - - Total DFT energy = -341.256860768308 - One electron energy = -471.550519376456 - Coulomb energy = 153.480273218767 - Exchange-Corr. energy = -23.186614610620 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990041 - - Total iterative time = 2.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.798910D+01 - MO Center= 5.7D-19, 1.0D-18, 7.0D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996878 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.869850D+00 - MO Center= -8.2D-17, -3.6D-17, -3.1D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.046145 1 P s 1 0.299030 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.959265D+00 - MO Center= 7.8D-17, 1.6D-17, 8.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.712802 1 P pz 5 0.507203 1 P px - 6 0.478145 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.959265D+00 - MO Center= -1.1D-18, -2.1D-17, 1.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.818692 1 P py 5 -0.545745 1 P px - 7 -0.160844 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.959265D+00 - MO Center= -3.1D-17, -3.4D-17, -2.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.678239 1 P pz 5 0.662474 1 P px - 6 0.308359 1 P py - - Vector 6 Occ=1.000000D+00 E=-6.680205D-01 - MO Center= -3.2D-16, 1.8D-16, 5.8D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.596810 1 P s 4 -0.439255 1 P s - 2 0.352533 1 P s - - Vector 7 Occ=1.000000D+00 E=-3.019363D-01 - MO Center= 1.9D-16, 1.7D-16, 2.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.581041 1 P px 10 0.494985 1 P pz - 11 -0.249713 1 P px 13 -0.212729 1 P pz - 9 0.202457 1 P py 5 -0.201127 1 P px - 7 -0.171339 1 P pz - - Vector 8 Occ=1.000000D+00 E=-3.019363D-01 - MO Center= 3.1D-16, 2.1D-16, -1.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.614246 1 P pz 8 -0.481844 1 P px - 13 -0.263984 1 P pz 7 -0.212621 1 P pz - 11 0.207082 1 P px 5 0.166790 1 P px - - Vector 9 Occ=1.000000D+00 E=-3.019363D-01 - MO Center= 7.4D-17, -2.7D-16, -6.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.753978 1 P py 12 -0.324036 1 P py - 6 -0.260990 1 P py 8 -0.232002 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.597872D-01 - MO Center= 8.2D-16, -7.0D-16, 3.1D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.167497 1 P pz 10 1.031906 1 P pz - 11 0.325180 1 P px 12 -0.289194 1 P py - 8 0.287414 1 P px 9 -0.255608 1 P py - 7 -0.249472 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.597872D-01 - MO Center= -3.5D-15, 8.7D-16, 1.1D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.137468 1 P px 8 1.005365 1 P px - 13 -0.395877 1 P pz 10 -0.349901 1 P pz - 12 -0.319175 1 P py 9 -0.282106 1 P py - 5 -0.243056 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.597872D-01 - MO Center= 2.7D-16, 1.1D-15, 2.2D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.169154 1 P py 9 1.033370 1 P py - 11 0.390959 1 P px 8 0.345554 1 P px - 6 -0.249826 1 P py 13 0.180711 1 P pz - 10 0.159724 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.053957D-01 - MO Center= 2.3D-15, -1.4D-15, -4.5D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.839923 1 P s 3 1.484031 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.688411D-01 - MO Center= -8.7D-18, 9.2D-17, -4.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.699548 1 P dyz 15 0.327876 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 6.688411D-01 - MO Center= 1.3D-17, 4.0D-16, 3.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.367420 1 P dxy 16 1.009554 1 P dxz - 18 -0.280094 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 6.688411D-01 - MO Center= 3.8D-16, 1.1D-16, -1.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.402950 1 P dxz 15 -0.993762 1 P dxy - 18 0.178850 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 6.688411D-01 - MO Center= 5.3D-17, -8.7D-17, -6.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.981757 1 P dyy 19 -0.624303 1 P dzz - 14 -0.357454 1 P dxx 15 -0.186922 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 6.688411D-01 - MO Center= -1.6D-17, -1.6D-17, 6.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.931553 1 P dxx 19 -0.776241 1 P dzz - 17 -0.155311 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.290347D+00 - MO Center= -2.5D-17, 6.2D-20, -3.4D-18, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.894518 1 P s 14 2.589495 1 P dxx - 17 2.589495 1 P dyy 19 2.589495 1 P dzz - 2 0.630167 1 P s 1 0.203270 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.797320D+01 - MO Center= 2.3D-18, 1.5D-18, -1.4D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996928 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.855431D+00 - MO Center= 3.8D-17, -9.9D-17, 1.7D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.046175 1 P s 1 0.298908 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.934006D+00 - MO Center= -1.6D-18, -1.5D-17, -1.7D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.763371 1 P py 5 0.517090 1 P px - 7 -0.378681 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.934006D+00 - MO Center= 3.2D-17, -4.8D-17, -1.7D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.922018 1 P pz 6 0.313842 1 P py - 5 0.211903 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.934006D+00 - MO Center= -1.2D-16, 7.1D-17, 2.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.825368 1 P px 6 -0.558824 1 P py - - Vector 6 Occ=1.000000D+00 E=-5.137853D-01 - MO Center= 5.2D-17, 3.6D-17, -5.7D-19, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.612438 1 P s 4 -0.476365 1 P s - 2 0.355187 1 P s - - Vector 7 Occ=0.000000D+00 E=-7.523523D-02 - MO Center= 1.5D-17, -7.8D-17, 1.4D-18, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.607678 1 P py 12 -0.524940 1 P py - 6 -0.228216 1 P py - - Vector 8 Occ=0.000000D+00 E=-7.523523D-02 - MO Center= -2.8D-16, -2.1D-17, 6.0D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.586192 1 P px 11 -0.506379 1 P px - 5 -0.220147 1 P px 10 -0.162052 1 P pz - - Vector 9 Occ=0.000000D+00 E=-7.523523D-02 - MO Center= -4.2D-16, -1.4D-16, -4.7D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.587371 1 P pz 13 -0.507397 1 P pz - 7 -0.220589 1 P pz 8 0.164618 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.132739D-01 - MO Center= 3.3D-15, -1.7D-16, -7.7D-17, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.207522 1 P px 11 1.176528 1 P px - 5 -0.305172 1 P px - - Vector 11 Occ=0.000000D+00 E= 3.132739D-01 - MO Center= 1.9D-16, 6.3D-16, 5.6D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.200786 1 P pz 13 1.169964 1 P pz - 7 -0.303469 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.132739D-01 - MO Center= 2.4D-16, 5.0D-15, -6.7D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.199064 1 P py 12 1.168286 1 P py - 6 -0.303034 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.503703D-01 - MO Center= -3.8D-15, -5.2D-15, -4.8D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.830679 1 P s 3 1.490005 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.863220D-01 - MO Center= -7.1D-17, 1.7D-17, 2.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.675986 1 P dyz 15 -0.405187 1 P dxy - 16 -0.150399 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 7.863220D-01 - MO Center= 6.2D-16, 1.1D-16, 3.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.709434 1 P dxz 18 0.199601 1 P dyz - 15 0.178603 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.863220D-01 - MO Center= 2.7D-16, 1.1D-16, 4.6D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.661712 1 P dxy 18 0.375215 1 P dyz - 16 -0.209106 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 7.863220D-01 - MO Center= -1.7D-16, 6.3D-18, -1.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.890285 1 P dxx 19 -0.828525 1 P dzz - 15 -0.169731 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 7.863220D-01 - MO Center= -5.4D-18, 3.4D-17, -3.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.992358 1 P dyy 19 -0.558134 1 P dzz - 14 -0.434224 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.353223D+00 - MO Center= 7.1D-17, -1.1D-17, 5.7D-18, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.891437 1 P s 14 2.589480 1 P dxx - 17 2.589480 1 P dyy 19 2.589480 1 P dzz - 2 0.628098 1 P s 1 0.202815 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 9 8 7 11 - overlap 1.000 1.000 0.921 0.914 0.840 1.000 0.782 0.796 0.957 0.898 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 12 13 14 16 15 18 17 19 - overlap 0.921 0.919 1.000 0.903 0.648 0.750 0.979 0.985 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 3.0s wall: 3.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) - 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 204.9 - Time prior to 1st pass: 204.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.0072905737 -3.41D+02 1.14D-02 5.50D-02 205.5 - 6.65D-03 4.62D-02 - d= 0,ls=0.0,diis 2 -341.0168097635 -9.52D-03 1.40D-03 2.78D-04 206.0 - 2.13D-03 5.97D-04 - d= 0,ls=0.0,diis 3 -341.0149059069 1.90D-03 1.10D-03 7.38D-05 206.6 - 3.97D-04 1.49D-05 - d= 0,ls=0.0,diis 4 -341.0164750640 -1.57D-03 1.23D-04 3.76D-06 207.1 - 2.73D-04 5.58D-06 - d= 0,ls=0.0,diis 5 -341.0162331589 2.42D-04 3.06D-05 3.40D-08 207.7 - 4.39D-05 4.81D-08 - Resetting Diis - d= 0,ls=0.0,diis 6 -341.0162468501 -1.37D-05 1.17D-06 2.12D-10 208.3 - 1.73D-06 2.06D-10 - d= 0,ls=0.0,diis 7 -341.0162486825 -1.83D-06 2.99D-08 2.84D-14 208.8 - 2.95D-09 1.06D-15 - d= 0,ls=0.0,diis 8 -341.0162486452 3.73D-08 9.08D-09 7.87D-15 209.4 - 8.12D-09 7.18D-15 - - - Total DFT energy = -341.016248645193 - One electron energy = -470.226939297376 - Coulomb energy = 152.038449221734 - Exchange-Corr. energy = -22.827758569551 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999984885 - - Total iterative time = 4.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.612170D+01 - MO Center= -7.7D-18, -8.2D-19, 3.1D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996642 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.206847D+00 - MO Center= -1.9D-17, -6.5D-17, -5.4D-17, r^2= 9.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.038249 1 P s 1 0.296694 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.424140D+00 - MO Center= -2.4D-17, 5.5D-17, -4.9D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.835175 1 P py 5 -0.536347 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.424140D+00 - MO Center= -1.3D-17, -2.7D-17, 3.8D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.805261 1 P px 6 0.524534 1 P py - 7 0.249436 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.424140D+00 - MO Center= 1.9D-17, -3.3D-17, 1.0D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.960712 1 P pz 5 -0.222903 1 P px - - Vector 6 Occ=1.000000D+00 E=-4.890371D-01 - MO Center= 1.4D-16, -2.7D-16, 1.7D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.583098 1 P s 4 -0.484374 1 P s - 2 0.362710 1 P s - - Vector 7 Occ=1.000000D+00 E=-1.895936D-01 - MO Center= 3.7D-17, 1.3D-16, -2.9D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.624282 1 P pz 13 -0.361850 1 P pz - 9 -0.337897 1 P py 7 -0.229235 1 P pz - 12 0.195853 1 P py - - Vector 8 Occ=1.000000D+00 E=-1.895936D-01 - MO Center= -4.8D-17, 5.3D-17, 3.2D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.531341 1 P py 8 0.437871 1 P px - 12 -0.307978 1 P py 11 -0.253801 1 P px - 10 0.207273 1 P pz 6 -0.195107 1 P py - 5 -0.160785 1 P px - - Vector 9 Occ=1.000000D+00 E=-1.895936D-01 - MO Center= -4.4D-17, -2.8D-18, 7.7D-18, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.558723 1 P px 9 -0.347158 1 P py - 11 -0.323850 1 P px 10 -0.290388 1 P pz - 5 -0.205162 1 P px 12 0.201221 1 P py - 13 0.168316 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.228333D-01 - MO Center= -1.8D-15, 1.0D-15, 1.5D-16, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.091769 1 P px 8 1.025841 1 P px - 12 -0.546264 1 P py 9 -0.513277 1 P py - 5 -0.258979 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.228333D-01 - MO Center= -3.1D-15, -6.1D-15, 6.2D-16, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.091340 1 P py 9 1.025438 1 P py - 11 0.540406 1 P px 8 0.507773 1 P px - 6 -0.258878 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.228333D-01 - MO Center= 1.1D-16, 1.0D-16, 2.4D-15, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.216368 1 P pz 10 1.142915 1 P pz - 7 -0.288536 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.542030D-01 - MO Center= 4.5D-15, 4.6D-15, -3.0D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.828563 1 P s 3 1.507372 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.205494D-01 - MO Center= 1.8D-17, 2.0D-16, -1.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.720264 1 P dyz 16 0.180041 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 6.205494D-01 - MO Center= 4.0D-16, 1.8D-16, -2.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.362242 1 P dxz 15 -1.043363 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 6.205494D-01 - MO Center= 1.4D-16, -1.5D-16, -1.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.351506 1 P dxy 16 0.996328 1 P dxz - 14 0.237785 1 P dxx - - Vector 17 Occ=0.000000D+00 E= 6.205494D-01 - MO Center= -4.2D-17, 3.1D-17, -7.1D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.938804 1 P dyy 19 -0.752283 1 P dzz - 14 -0.186520 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 6.205494D-01 - MO Center= 5.9D-17, 4.6D-17, -1.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.951754 1 P dxx 19 -0.635020 1 P dzz - 16 -0.337123 1 P dxz 17 -0.316734 1 P dyy - 15 -0.251119 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.205696D+00 - MO Center= -2.3D-17, -6.0D-17, -2.0D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.890271 1 P s 14 2.589901 1 P dxx - 17 2.589901 1 P dyy 19 2.589901 1 P dzz - 2 0.635956 1 P s 1 0.205395 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.610916D+01 - MO Center= 8.1D-19, 4.5D-19, -3.0D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996674 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.191062D+00 - MO Center= 2.6D-17, -2.1D-18, 7.9D-18, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.040315 1 P s 1 0.297330 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.401975D+00 - MO Center= -7.6D-17, -3.2D-17, -7.0D-18, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.683232 1 P px 6 0.561315 1 P py - 7 0.455759 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.401975D+00 - MO Center= 3.0D-17, -1.1D-17, -6.4D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.833285 1 P pz 6 -0.529802 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.401975D+00 - MO Center= 7.5D-19, -3.6D-17, -2.6D-18, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.712916 1 P px 6 -0.627561 1 P py - 7 -0.295830 1 P pz - - Vector 6 Occ=1.000000D+00 E=-3.042081D-01 - MO Center= 9.6D-17, 1.3D-16, 3.6D-18, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.603151 1 P s 4 -0.511665 1 P s - 2 0.362796 1 P s - - Vector 7 Occ=0.000000D+00 E=-2.511675D-02 - MO Center= 4.4D-17, -1.0D-16, -7.3D-18, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -0.548682 1 P py 9 0.528370 1 P py - 6 -0.207708 1 P py - - Vector 8 Occ=0.000000D+00 E=-2.511675D-02 - MO Center= -2.9D-17, 9.9D-18, 6.3D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 -0.519271 1 P pz 10 0.500047 1 P pz - 11 0.202178 1 P px 7 -0.196574 1 P pz - 8 -0.194693 1 P px 12 0.155031 1 P py - - Vector 9 Occ=0.000000D+00 E=-2.511675D-02 - MO Center= -1.6D-16, -1.0D-16, -1.6D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 -0.520893 1 P px 8 0.501609 1 P px - 13 -0.231857 1 P pz 10 0.223274 1 P pz - 5 -0.197188 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.105980D-01 - MO Center= 1.2D-15, 1.5D-15, 1.4D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.046655 1 P py 12 0.978266 1 P py - 8 0.655907 1 P px 11 0.613050 1 P px - 6 -0.270643 1 P py 5 -0.169604 1 P px - - Vector 11 Occ=0.000000D+00 E= 3.105980D-01 - MO Center= -1.0D-16, -9.2D-18, -4.9D-17, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.045373 1 P px 11 0.977068 1 P px - 9 -0.655897 1 P py 12 -0.613041 1 P py - 5 -0.270311 1 P px 6 0.169601 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.105980D-01 - MO Center= 3.0D-17, -6.7D-17, 8.2D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.234006 1 P pz 13 1.153375 1 P pz - 7 -0.319088 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.794785D-01 - MO Center= -1.0D-15, -1.2D-15, -8.3D-16, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.821129 1 P s 3 1.516623 1 P s - - Vector 14 Occ=0.000000D+00 E= 8.126516D-01 - MO Center= -4.6D-17, -7.6D-17, 3.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.243132 1 P dxz 18 1.177425 1 P dyz - 15 -0.243502 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 8.126516D-01 - MO Center= -3.2D-18, -1.4D-16, -2.6D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.080541 1 P dxz 15 0.969214 1 P dxy - 18 -0.943275 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 8.126516D-01 - MO Center= -2.2D-16, -1.4D-16, -3.7D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.412963 1 P dxy 18 0.850677 1 P dyz - 16 -0.524100 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 8.126516D-01 - MO Center= -8.2D-17, -2.2D-17, -3.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.990072 1 P dzz 17 -0.606243 1 P dyy - 14 -0.383829 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 8.126516D-01 - MO Center= 7.2D-17, 4.6D-17, -3.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.922662 1 P dxx 17 -0.792389 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.328711D+00 - MO Center= -9.8D-19, 3.1D-17, 9.5D-20, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.885854 1 P s 14 2.589922 1 P dxx - 17 2.589922 1 P dyy 19 2.589922 1 P dzz - 2 0.632198 1 P s 1 0.204404 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 8 9 7 11 - overlap 1.000 1.000 0.910 0.970 0.899 1.000 0.842 0.781 0.726 0.986 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 12 13 14 16 15 17 18 19 - overlap 0.983 0.988 1.000 0.752 0.761 0.836 0.824 0.818 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7503 (Exact = 3.7500) - - - Task times cpu: 4.6s wall: 4.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBE (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 209.5 - Time prior to 1st pass: 209.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.0395479622 -3.41D+02 2.70D-02 4.46D-02 209.9 - 9.38D-03 2.84D-02 - d= 0,ls=0.0,diis 2 -341.0547846165 -1.52D-02 1.19D-02 6.40D-03 210.3 - 7.24D-03 3.20D-03 - d= 0,ls=0.0,diis 3 -341.0590196025 -4.23D-03 2.79D-03 7.76D-04 210.7 - 1.66D-03 4.97D-04 - d= 0,ls=0.0,diis 4 -341.0594563175 -4.37D-04 4.41D-05 1.21D-07 211.1 - 1.04D-05 1.46D-08 - d= 0,ls=0.0,diis 5 -341.0594564012 -8.37D-08 1.20D-06 2.13D-10 211.5 - 3.02D-06 4.98D-10 - - - Total DFT energy = -341.059456401228 - One electron energy = -471.371120476332 - Coulomb energy = 153.274846730604 - Exchange-Corr. energy = -22.963182655500 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989290 - - Total iterative time = 2.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.637612D+01 - MO Center= 7.2D-19, 5.6D-18, 1.9D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996745 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.350453D+00 - MO Center= -7.3D-18, 2.9D-17, 1.5D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.042114 1 P s 1 0.297765 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.571305D+00 - MO Center= 2.9D-18, 2.5D-17, 1.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.769032 1 P pz 5 -0.604235 1 P px - 6 0.183305 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.571305D+00 - MO Center= -9.3D-18, -3.2D-17, -3.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.716904 1 P py 7 -0.523816 1 P pz - 5 -0.449196 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.571305D+00 - MO Center= -7.9D-17, -3.7D-17, -4.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.665252 1 P py 5 0.650565 1 P px - 7 0.352587 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.406588D-01 - MO Center= 6.4D-17, 1.1D-16, -1.0D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.610296 1 P s 4 -0.437012 1 P s - 2 0.359162 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.309031D-01 - MO Center= 1.8D-17, 3.8D-17, -2.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.760961 1 P pz 13 -0.343219 1 P pz - 7 -0.268409 1 P pz 8 0.166633 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.309031D-01 - MO Center= -1.5D-18, 6.9D-17, -7.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.728008 1 P px 11 -0.328356 1 P px - 5 -0.256786 1 P px 9 0.227841 1 P py - 10 -0.157940 1 P pz - - Vector 9 Occ=1.000000D+00 E=-2.309031D-01 - MO Center= -3.8D-17, -1.2D-16, -5.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.744927 1 P py 12 -0.335987 1 P py - 6 -0.262754 1 P py 8 -0.221563 1 P px - - Vector 10 Occ=0.000000D+00 E= 1.956544D-01 - MO Center= 5.1D-15, 2.8D-15, 2.0D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.190876 1 P pz 10 1.062579 1 P pz - 11 0.312161 1 P px 8 0.278531 1 P px - 7 -0.260621 1 P pz 12 0.168869 1 P py - 9 0.150676 1 P py - - Vector 11 Occ=0.000000D+00 E= 1.956544D-01 - MO Center= -4.1D-15, -4.2D-16, 1.1D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.192383 1 P px 8 1.063924 1 P px - 13 -0.329295 1 P pz 10 -0.293819 1 P pz - 5 -0.260950 1 P px - - Vector 12 Occ=0.000000D+00 E= 1.956544D-01 - MO Center= -6.7D-16, 4.4D-15, -5.0D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.225437 1 P py 9 1.093417 1 P py - 6 -0.268184 1 P py 11 -0.157877 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.333294D-01 - MO Center= -4.0D-16, -6.5D-15, -2.0D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.840418 1 P s 3 1.511192 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.637086D-01 - MO Center= 6.4D-17, -9.6D-17, 1.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.452770 1 P dyz 16 -0.916291 1 P dxz - 15 0.222597 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 5.637086D-01 - MO Center= 1.7D-16, 8.4D-17, -3.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.463256 1 P dxz 18 0.914081 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 5.637086D-01 - MO Center= 2.3D-16, 1.4D-16, -6.9D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.701926 1 P dxy 18 -0.207704 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 5.637086D-01 - MO Center= 5.3D-18, 1.0D-16, 9.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.893114 1 P dzz 17 0.835923 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 5.637086D-01 - MO Center= -9.2D-17, 3.0D-17, 5.7D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.986215 1 P dxx 17 -0.541196 1 P dyy - 19 -0.445019 1 P dzz 15 -0.224657 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.135087D+00 - MO Center= -1.2D-17, 9.8D-18, 1.5D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.886445 1 P s 14 2.590251 1 P dxx - 17 2.590251 1 P dyy 19 2.590251 1 P dzz - 2 0.632573 1 P s 1 0.204055 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.636491D+01 - MO Center= 7.0D-20, -1.9D-18, 2.8D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996770 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.338997D+00 - MO Center= -2.1D-17, -2.6D-16, -6.3D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.042197 1 P s 1 0.297740 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.555783D+00 - MO Center= 6.0D-17, 6.0D-17, 1.0D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.823370 1 P px 7 0.447532 1 P pz - 6 0.335913 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.555783D+00 - MO Center= -2.2D-17, 5.1D-17, 4.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.843071 1 P pz 5 -0.512469 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.555783D+00 - MO Center= -4.9D-17, 1.5D-16, 5.2D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.927661 1 P py 7 -0.282857 1 P pz - 5 -0.224718 1 P px - - Vector 6 Occ=1.000000D+00 E=-4.404725D-01 - MO Center= 1.2D-18, -3.8D-16, 2.0D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.658792 1 P s 4 -0.453059 1 P s - 2 0.364345 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.367524D-01 - MO Center= -2.0D-17, 3.2D-17, -1.4D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.721193 1 P px 11 -0.412916 1 P px - 5 -0.259299 1 P px - - Vector 8 Occ=0.000000D+00 E=-1.367524D-01 - MO Center= 8.9D-18, 9.8D-18, -1.5D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.677679 1 P pz 13 -0.388002 1 P pz - 9 0.249072 1 P py 7 -0.243654 1 P pz - - Vector 9 Occ=0.000000D+00 E=-1.367524D-01 - MO Center= -3.1D-17, 7.7D-16, -2.8D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.676830 1 P py 12 -0.387515 1 P py - 10 -0.249607 1 P pz 6 -0.243349 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.535421D-01 - MO Center= -2.8D-16, -3.9D-16, 5.8D-15, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.217271 1 P pz 10 1.140886 1 P pz - 7 -0.283333 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.535421D-01 - MO Center= 5.3D-15, -1.7D-15, 4.6D-17, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.169372 1 P px 8 1.095993 1 P px - 12 -0.358836 1 P py 9 -0.336319 1 P py - 5 -0.272184 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.535421D-01 - MO Center= -9.1D-16, -2.7D-15, -3.3D-16, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.164480 1 P py 9 1.091407 1 P py - 11 0.355200 1 P px 8 0.332910 1 P px - 6 -0.271045 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.961699D-01 - MO Center= -4.3D-15, 4.8D-15, -5.6D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.836501 1 P s 3 1.543418 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.736831D-01 - MO Center= 2.9D-16, -2.3D-16, 3.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.328670 1 P dyz 16 -1.071990 1 P dxz - 15 0.291145 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 6.736831D-01 - MO Center= -1.2D-16, -1.5D-17, 3.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.358863 1 P dxz 18 1.030783 1 P dyz - 15 0.295919 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 6.736831D-01 - MO Center= 2.7D-16, 1.1D-17, -6.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.680667 1 P dxy 18 -0.409706 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 6.736831D-01 - MO Center= -1.4D-16, -7.8D-17, -6.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.982114 1 P dyy 14 -0.649273 1 P dxx - 19 -0.332841 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 6.736831D-01 - MO Center= -1.6D-16, 4.9D-18, -3.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.942835 1 P dzz 14 -0.758877 1 P dxx - 17 -0.183958 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.191235D+00 - MO Center= -3.9D-17, -5.4D-17, 1.0D-16, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.872848 1 P s 14 2.590906 1 P dxx - 17 2.590906 1 P dyy 19 2.590906 1 P dzz - 2 0.628961 1 P s 1 0.202861 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 8 7 9 10 - overlap 1.000 1.000 0.992 0.923 0.926 1.000 0.908 0.946 0.885 0.929 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 14 15 16 17 18 19 - overlap 0.884 0.890 1.000 0.993 0.980 0.975 0.721 0.708 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7502 (Exact = 3.7500) - - - Task times cpu: 2.1s wall: 2.1s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 revPBE (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 211.6 - Time prior to 1st pass: 211.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1362622802 -3.41D+02 2.68D-02 4.05D-02 212.1 - 7.99D-03 2.26D-02 - d= 0,ls=0.0,diis 2 -341.1515142285 -1.53D-02 1.11D-02 5.84D-03 212.5 - 6.86D-03 3.08D-03 - d= 0,ls=0.0,diis 3 -341.1554643713 -3.95D-03 2.47D-03 6.10D-04 212.9 - 1.42D-03 3.95D-04 - d= 0,ls=0.0,diis 4 -341.1558006637 -3.36D-04 3.85D-05 8.67D-08 213.3 - 2.47D-05 2.69D-08 - d= 0,ls=0.0,diis 5 -341.1558007343 -7.06D-08 1.79D-06 4.42D-10 213.7 - 4.27D-06 9.87D-10 - - - Total DFT energy = -341.155800734254 - One electron energy = -471.381623648320 - Coulomb energy = 153.287938686041 - Exchange-Corr. energy = -23.062115771976 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989403 - - Total iterative time = 2.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.638909D+01 - MO Center= -3.2D-18, -1.4D-18, -4.3D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996796 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.352860D+00 - MO Center= 5.6D-17, 1.0D-16, -9.0D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.042832 1 P s 1 0.297899 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.568413D+00 - MO Center= -1.0D-16, -9.9D-17, 4.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.837321 1 P px 6 0.439059 1 P py - 7 -0.310671 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.568413D+00 - MO Center= 2.1D-17, -4.6D-17, 1.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.652072 1 P pz 6 -0.538696 1 P py - 5 0.524409 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.568413D+00 - MO Center= -4.4D-17, -3.5D-18, 3.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.712341 1 P py 7 0.684604 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.402877D-01 - MO Center= -4.4D-16, -5.8D-17, -4.6D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.601365 1 P s 4 -0.438492 1 P s - 2 0.357693 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.303439D-01 - MO Center= 5.9D-16, 6.4D-17, -9.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.777574 1 P px 11 -0.348277 1 P px - 5 -0.273837 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.303439D-01 - MO Center= -1.1D-16, -2.0D-16, 9.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.752657 1 P py 12 -0.337117 1 P py - 6 -0.265061 1 P py 10 -0.196715 1 P pz - - Vector 9 Occ=1.000000D+00 E=-2.303439D-01 - MO Center= -8.7D-17, 1.2D-16, 6.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.755338 1 P pz 13 -0.338318 1 P pz - 7 -0.266006 1 P pz 9 0.195391 1 P py - - Vector 10 Occ=0.000000D+00 E= 1.995879D-01 - MO Center= -3.7D-16, -9.9D-15, -4.4D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.241605 1 P py 9 1.106318 1 P py - 6 -0.270976 1 P py - - Vector 11 Occ=0.000000D+00 E= 1.995879D-01 - MO Center= -5.4D-16, 1.4D-16, -2.6D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.221775 1 P pz 10 1.088648 1 P pz - 7 -0.266648 1 P pz 11 0.221825 1 P px - 8 0.197655 1 P px - - Vector 12 Occ=0.000000D+00 E= 1.995879D-01 - MO Center= -1.2D-14, 1.2D-16, 2.1D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.222832 1 P px 8 1.089590 1 P px - 5 -0.266879 1 P px 13 -0.222922 1 P pz - 10 -0.198632 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.367308D-01 - MO Center= 1.3D-14, 9.5D-15, 6.0D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.840075 1 P s 3 1.506197 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.642344D-01 - MO Center= 1.2D-17, 1.6D-16, 1.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.720262 1 P dyz 15 0.150180 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 5.642344D-01 - MO Center= 1.9D-16, 5.6D-16, 2.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.719349 1 P dxy 18 -0.159295 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 5.642344D-01 - MO Center= 4.4D-16, -3.4D-17, 1.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.723150 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 5.642344D-01 - MO Center= 3.9D-16, 1.5D-16, 2.4D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.902267 1 P dyy 14 0.823237 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 5.642344D-01 - MO Center= 1.9D-16, -6.5D-17, -7.2D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.996369 1 P dzz 14 -0.567324 1 P dxx - 17 -0.429045 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.142935D+00 - MO Center= 8.4D-18, 7.3D-18, 1.8D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.888611 1 P s 14 2.590084 1 P dxx - 17 2.590084 1 P dyy 19 2.590084 1 P dzz - 2 0.632287 1 P s 1 0.203949 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.637816D+01 - MO Center= 7.3D-19, -2.1D-18, -1.6D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996822 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.342601D+00 - MO Center= 6.5D-17, -1.2D-17, 5.2D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.042917 1 P s 1 0.297872 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.553526D+00 - MO Center= -4.0D-17, 1.0D-17, 3.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.828187 1 P px 7 -0.551434 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.553526D+00 - MO Center= -3.6D-17, -6.2D-17, -1.4D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.802024 1 P pz 5 0.544520 1 P px - 6 0.227361 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.553526D+00 - MO Center= -4.0D-18, -7.6D-18, 5.2D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.968649 1 P py 7 -0.210037 1 P pz - - Vector 6 Occ=1.000000D+00 E=-4.371258D-01 - MO Center= -6.3D-16, 2.9D-16, 1.1D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.641541 1 P s 4 -0.457732 1 P s - 2 0.362074 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.346071D-01 - MO Center= 1.4D-16, 1.9D-16, 1.5D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.713373 1 P px 11 -0.421185 1 P px - 5 -0.257004 1 P px - - Vector 8 Occ=0.000000D+00 E=-1.346071D-01 - MO Center= -7.3D-17, -5.1D-16, 1.2D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.708745 1 P py 12 -0.418453 1 P py - 6 -0.255336 1 P py - - Vector 9 Occ=0.000000D+00 E=-1.346071D-01 - MO Center= -1.2D-16, 4.3D-17, -5.5D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.708247 1 P pz 13 -0.418159 1 P pz - 7 -0.255157 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.523119D-01 - MO Center= -1.7D-15, 9.8D-15, 5.8D-16, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.202384 1 P py 9 1.134363 1 P py - 6 -0.281910 1 P py 11 -0.196709 1 P px - 8 -0.185581 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.523119D-01 - MO Center= 3.7D-15, 7.1D-16, -7.6D-16, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.182799 1 P px 8 1.115886 1 P px - 5 -0.277318 1 P px 13 -0.218965 1 P pz - 10 -0.206578 1 P pz 12 0.206729 1 P py - 9 0.195034 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.523119D-01 - MO Center= 2.8D-15, -3.9D-16, 1.4D-14, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.198531 1 P pz 10 1.130728 1 P pz - 7 -0.281007 1 P pz 11 0.228009 1 P px - 8 0.215110 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.998939D-01 - MO Center= -5.0D-15, -9.8D-15, -1.4D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.835360 1 P s 3 1.535363 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.763551D-01 - MO Center= 3.0D-18, 1.5D-17, 1.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.724462 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 6.763551D-01 - MO Center= -2.9D-16, -1.2D-16, 1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.407729 1 P dxz 15 -0.996546 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 6.763551D-01 - MO Center= 1.8D-16, 9.5D-17, 9.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.411691 1 P dxy 16 0.985234 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 6.763551D-01 - MO Center= -2.1D-18, -3.6D-18, 1.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.972179 1 P dxx 19 -0.683237 1 P dzz - 17 -0.288942 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 6.763551D-01 - MO Center= 1.5D-17, 1.1D-16, 2.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.947816 1 P dyy 19 -0.721989 1 P dzz - 14 -0.225827 1 P dxx 16 0.189756 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.199154D+00 - MO Center= 8.8D-17, 1.2D-16, 9.4D-17, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.876837 1 P s 14 2.590703 1 P dxx - 17 2.590703 1 P dyy 19 2.590703 1 P dzz - 2 0.629142 1 P s 1 0.202916 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 8 9 10 - overlap 1.000 1.000 0.856 0.715 0.652 1.000 0.995 0.988 0.987 0.981 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 11 13 14 16 15 18 17 19 - overlap 0.998 0.981 1.000 0.988 0.851 0.853 0.735 0.738 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7502 (Exact = 3.7500) - - - Task times cpu: 2.1s wall: 2.1s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 RPBE (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 213.8 - Time prior to 1st pass: 213.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1711284215 -3.41D+02 2.67D-02 3.91D-02 214.2 - 7.67D-03 2.12D-02 - d= 0,ls=0.0,diis 2 -341.1861379052 -1.50D-02 1.11D-02 5.88D-03 214.6 - 6.82D-03 3.08D-03 - d= 0,ls=0.0,diis 3 -341.1901120555 -3.97D-03 2.47D-03 6.11D-04 215.0 - 1.39D-03 3.83D-04 - d= 0,ls=0.0,diis 4 -341.1904535516 -3.41D-04 4.18D-05 9.71D-08 215.4 - 2.74D-05 3.10D-08 - d= 0,ls=0.0,diis 5 -341.1904536266 -7.51D-08 3.13D-06 1.00D-09 215.8 - 4.84D-06 1.43D-09 - - - Total DFT energy = -341.190453626629 - One electron energy = -471.372931311268 - Coulomb energy = 153.279128300490 - Exchange-Corr. energy = -23.096650615850 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989382 - - Total iterative time = 2.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.639573D+01 - MO Center= -1.2D-18, -5.4D-18, -7.6D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996815 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.354860D+00 - MO Center= -5.7D-17, -1.9D-18, -5.9D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.043092 1 P s 1 0.297944 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.568423D+00 - MO Center= 4.4D-17, -2.0D-17, 2.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.966995 1 P px 6 -0.172834 1 P py - 7 0.159844 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.568423D+00 - MO Center= 4.5D-18, -6.7D-19, 3.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.969430 1 P pz 5 -0.183559 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.568423D+00 - MO Center= -1.1D-17, 4.6D-17, -3.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.971399 1 P py 7 0.158607 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.406179D-01 - MO Center= -2.7D-16, -5.5D-16, -4.2D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.598990 1 P s 4 -0.438069 1 P s - 2 0.357194 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.305508D-01 - MO Center= 9.8D-17, 5.4D-17, -8.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.745048 1 P px 11 -0.334196 1 P px - 5 -0.262319 1 P px 10 -0.223599 1 P pz - - Vector 8 Occ=1.000000D+00 E=-2.305508D-01 - MO Center= -7.9D-17, 3.4D-16, -7.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.773733 1 P py 12 -0.347064 1 P py - 6 -0.272419 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.305508D-01 - MO Center= 3.6D-16, -2.3D-16, 5.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.745127 1 P pz 13 -0.334232 1 P pz - 7 -0.262347 1 P pz 8 0.217093 1 P px - - Vector 10 Occ=0.000000D+00 E= 1.982016D-01 - MO Center= -4.9D-18, -1.9D-16, 1.9D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.241827 1 P pz 10 1.106838 1 P pz - 7 -0.271037 1 P pz - - Vector 11 Occ=0.000000D+00 E= 1.982016D-01 - MO Center= 8.4D-16, -1.9D-16, -8.2D-18, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.223358 1 P px 8 1.090377 1 P px - 5 -0.267006 1 P px 12 -0.219864 1 P py - 9 -0.195965 1 P py - - Vector 12 Occ=0.000000D+00 E= 1.982016D-01 - MO Center= -1.7D-16, -7.5D-16, -3.1D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.222409 1 P py 9 1.089531 1 P py - 6 -0.266799 1 P py 11 0.219132 1 P px - 8 0.195312 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.377645D-01 - MO Center= -6.7D-16, 3.7D-16, -2.0D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.840176 1 P s 3 1.505158 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.638202D-01 - MO Center= 8.2D-18, 2.8D-16, 3.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.729920 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 5.638202D-01 - MO Center= 4.1D-16, 7.4D-18, 6.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.640253 1 P dxz 15 0.552131 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 5.638202D-01 - MO Center= 6.0D-18, 1.3D-16, -5.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.641571 1 P dxy 16 -0.552144 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 5.638202D-01 - MO Center= 4.4D-17, -1.2D-17, 5.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.986057 1 P dxx 19 -0.632950 1 P dzz - 17 -0.353107 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 5.638202D-01 - MO Center= -6.0D-17, 1.5D-18, 7.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.935023 1 P dyy 19 -0.772480 1 P dzz - 14 -0.162544 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.144899D+00 - MO Center= 3.3D-17, 1.1D-17, -2.0D-18, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.889105 1 P s 14 2.590046 1 P dxx - 17 2.590046 1 P dyy 19 2.590046 1 P dzz - 2 0.632170 1 P s 1 0.203892 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.638491D+01 - MO Center= 1.2D-18, -1.9D-18, -3.3D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996843 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.345003D+00 - MO Center= 9.5D-18, -6.2D-17, -7.5D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.043126 1 P s 1 0.297898 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.553797D+00 - MO Center= -4.6D-17, -7.1D-18, 4.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.909822 1 P pz 5 -0.347573 1 P px - 6 -0.207214 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.553797D+00 - MO Center= -5.5D-18, -2.5D-17, -2.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.846332 1 P px 7 0.400500 1 P pz - 6 0.338884 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.553797D+00 - MO Center= -5.2D-17, 7.2D-17, 4.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.913094 1 P py 5 -0.392983 1 P px - - Vector 6 Occ=1.000000D+00 E=-4.365342D-01 - MO Center= 1.7D-16, -2.2D-16, -5.3D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.637842 1 P s 4 -0.461617 1 P s - 2 0.361701 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.350201D-01 - MO Center= -3.4D-17, -3.1D-17, -2.0D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.518119 1 P pz 9 0.358554 1 P py - 8 0.320577 1 P px 13 -0.314895 1 P pz - 12 -0.217917 1 P py 11 -0.194836 1 P px - 7 -0.187212 1 P pz - - Vector 8 Occ=0.000000D+00 E=-1.350201D-01 - MO Center= -5.0D-16, 3.6D-16, 2.0D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.604685 1 P px 11 -0.367507 1 P px - 9 -0.338466 1 P py 5 -0.218491 1 P px - 12 0.205708 1 P py - - Vector 9 Occ=0.000000D+00 E=-1.350201D-01 - MO Center= 8.2D-17, 8.5D-17, -6.9D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.506614 1 P py 10 -0.460169 1 P pz - 12 -0.307903 1 P py 13 0.279676 1 P pz - 6 -0.183055 1 P py 8 0.177100 1 P px - 7 0.166273 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.504356D-01 - MO Center= -2.1D-17, -2.2D-16, 2.2D-15, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.214826 1 P pz 10 1.153266 1 P pz - 7 -0.287045 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.504356D-01 - MO Center= -5.6D-15, 2.1D-15, 1.5D-16, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.128778 1 P px 8 1.071578 1 P px - 12 -0.449998 1 P py 9 -0.427195 1 P py - 5 -0.266713 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.504356D-01 - MO Center= -1.2D-15, -3.2D-15, 1.1D-16, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.130184 1 P py 9 1.072913 1 P py - 11 0.452598 1 P px 8 0.429663 1 P px - 6 -0.267045 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.954785D-01 - MO Center= 6.5D-15, 1.2D-15, -2.8D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.834403 1 P s 3 1.530417 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.773051D-01 - MO Center= 4.2D-17, 4.4D-16, -9.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.681686 1 P dyz 15 0.296037 1 P dxy - 16 0.289627 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 6.773051D-01 - MO Center= 3.9D-17, 1.6D-17, 2.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.696938 1 P dxz 18 -0.316104 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 6.773051D-01 - MO Center= -6.3D-17, 2.2D-16, -1.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.700485 1 P dxy 18 -0.267287 1 P dyz - 16 -0.186881 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 6.773051D-01 - MO Center= -1.8D-16, -7.7D-17, 2.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.999545 1 P dxx 19 -0.516483 1 P dzz - 17 -0.483062 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 6.773051D-01 - MO Center= 8.8D-18, 2.1D-16, 4.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.874835 1 P dyy 19 -0.856085 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.199285D+00 - MO Center= -3.4D-17, -3.4D-17, 6.6D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.878520 1 P s 14 2.590567 1 P dxx - 17 2.590567 1 P dyy 19 2.590567 1 P dzz - 2 0.629016 1 P s 1 0.202923 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 8 9 7 10 - overlap 1.000 1.000 0.831 0.982 0.846 1.000 0.834 0.733 0.876 0.994 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 14 15 16 17 18 19 - overlap 0.976 0.975 1.000 0.975 0.957 0.965 0.989 0.989 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7503 (Exact = 3.7500) - - - Task times cpu: 2.2s wall: 2.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBEOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 111, 5656 (1999) doi:10.1063/1.479954) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 215.9 - Time prior to 1st pass: 215.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.0595297357 -3.41D+02 2.79D-02 4.81D-02 216.3 - 8.81D-03 3.05D-02 - d= 0,ls=0.0,diis 2 -341.0741555111 -1.46D-02 1.31D-02 7.45D-03 216.7 - 7.81D-03 3.70D-03 - d= 0,ls=0.0,diis 3 -341.0790737817 -4.92D-03 3.26D-03 1.04D-03 217.1 - 1.84D-03 6.28D-04 - d= 0,ls=0.0,diis 4 -341.0796745220 -6.01D-04 6.00D-05 2.06D-07 217.5 - 2.05D-05 2.44D-08 - d= 0,ls=0.0,diis 5 -341.0796746762 -1.54D-07 2.39D-06 7.50D-10 217.8 - 4.72D-06 1.30D-09 - - - Total DFT energy = -341.079674676224 - One electron energy = -471.341028430182 - Coulomb energy = 153.241434077773 - Exchange-Corr. energy = -22.980080323814 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989239 - - Total iterative time = 1.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.639984D+01 - MO Center= -5.6D-18, -6.1D-18, 4.3D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996750 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.343152D+00 - MO Center= 1.9D-16, 2.2D-17, -1.2D-16, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.041486 1 P s 1 0.297537 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.569076D+00 - MO Center= -9.1D-18, -7.1D-18, -1.7D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.809590 1 P py 5 -0.418557 1 P px - 7 -0.399106 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.569076D+00 - MO Center= -1.9D-16, -5.3D-17, 1.3D-16, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.854081 1 P px 7 -0.463816 1 P pz - 6 0.212910 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.569076D+00 - MO Center= 3.5D-18, 3.7D-17, 1.0D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.784538 1 P pz 6 0.537722 1 P py - 5 0.292003 1 P px - - Vector 6 Occ=1.000000D+00 E=-5.291626D-01 - MO Center= -2.5D-17, -8.9D-17, -1.2D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.632243 1 P s 4 -0.427745 1 P s - 2 0.361498 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.184288D-01 - MO Center= -2.3D-16, 3.5D-16, 2.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.766906 1 P pz 13 -0.347123 1 P pz - 7 -0.270762 1 P pz - - Vector 8 Occ=1.000000D+00 E=-2.184288D-01 - MO Center= -3.5D-16, -4.7D-17, -1.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.756591 1 P px 11 -0.342454 1 P px - 5 -0.267120 1 P px - - Vector 9 Occ=1.000000D+00 E=-2.184288D-01 - MO Center= -1.4D-16, 6.3D-17, 2.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.767360 1 P py 12 -0.347328 1 P py - 6 -0.270922 1 P py - - Vector 10 Occ=0.000000D+00 E= 1.988457D-01 - MO Center= -1.1D-15, 2.8D-16, 5.1D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.221045 1 P pz 10 1.090259 1 P pz - 7 -0.267659 1 P pz 11 -0.223833 1 P px - 8 -0.199858 1 P px - - Vector 11 Occ=0.000000D+00 E= 1.988457D-01 - MO Center= 6.4D-15, 7.7D-16, 1.0D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.211448 1 P px 8 1.081690 1 P px - 5 -0.265555 1 P px 13 0.215062 1 P pz - 10 0.192026 1 P pz 12 0.172235 1 P py - 9 0.153787 1 P py - - Vector 12 Occ=0.000000D+00 E= 1.988457D-01 - MO Center= 3.8D-16, -2.8D-15, 5.0D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.229385 1 P py 9 1.097705 1 P py - 6 -0.269487 1 P py 11 -0.160672 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.410552D-01 - MO Center= -5.7D-15, 1.4D-15, -6.4D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.842575 1 P s 3 1.518689 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.746858D-01 - MO Center= -4.7D-18, 3.1D-17, -1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.723932 1 P dyz 16 0.159126 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 5.746858D-01 - MO Center= 5.5D-17, 4.7D-16, 1.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.658977 1 P dxy 16 0.489041 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 5.746858D-01 - MO Center= 1.4D-16, -8.9D-17, 2.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.647960 1 P dxz 15 -0.489439 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 5.746858D-01 - MO Center= 1.0D-16, 2.1D-16, -7.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.989229 1 P dyy 14 -0.597413 1 P dxx - 19 -0.391816 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 5.746858D-01 - MO Center= -1.8D-16, 3.0D-17, 1.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.919839 1 P dzz 14 -0.797654 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.134602D+00 - MO Center= 8.2D-17, 3.1D-17, -3.2D-18, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.882223 1 P s 14 2.590540 1 P dxx - 17 2.590540 1 P dyy 19 2.590540 1 P dzz - 2 0.632298 1 P s 1 0.203894 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.638854D+01 - MO Center= 3.3D-18, -4.3D-18, -2.0D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996775 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.331491D+00 - MO Center= 4.6D-17, -1.1D-17, 1.3D-16, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.041644 1 P s 1 0.297540 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.553263D+00 - MO Center= -2.4D-17, 4.6D-17, -3.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.792156 1 P py 7 -0.601658 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.553263D+00 - MO Center= -1.4D-17, -1.8D-17, -1.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.890835 1 P px 7 -0.332233 1 P pz - 6 -0.294908 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.553263D+00 - MO Center= -7.6D-17, -5.5D-17, -6.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.720115 1 P pz 6 0.525790 1 P py - 5 0.442625 1 P px - - Vector 6 Occ=1.000000D+00 E=-4.418614D-01 - MO Center= 1.2D-16, -3.3D-16, 2.1D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.646372 1 P s 4 -0.468991 1 P s - 2 0.364369 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.420091D-01 - MO Center= -8.1D-17, -6.0D-18, -2.1D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.700486 1 P pz 13 -0.427296 1 P pz - 7 -0.253749 1 P pz - - Vector 8 Occ=0.000000D+00 E=-1.420091D-01 - MO Center= -3.3D-16, 1.6D-16, 1.3D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.701810 1 P px 11 -0.428103 1 P px - 5 -0.254229 1 P px - - Vector 9 Occ=0.000000D+00 E=-1.420091D-01 - MO Center= -2.2D-17, 6.6D-16, -4.2D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.700342 1 P py 12 -0.427208 1 P py - 6 -0.253697 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.463965D-01 - MO Center= -1.0D-16, 2.2D-16, -1.9D-15, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.214150 1 P pz 10 1.153526 1 P pz - 7 -0.287712 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.463965D-01 - MO Center= 5.5D-15, -8.6D-16, 1.5D-16, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.202401 1 P px 8 1.142364 1 P px - 5 -0.284928 1 P px 12 -0.185200 1 P py - 9 -0.175953 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.463965D-01 - MO Center= -2.2D-15, -1.4D-14, -8.9D-16, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.201274 1 P py 9 1.141293 1 P py - 6 -0.284661 1 P py 11 0.182119 1 P px - 8 0.173026 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.887620D-01 - MO Center= -3.7D-15, 1.5D-14, 2.5D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.832501 1 P s 3 1.547869 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.742617D-01 - MO Center= 1.4D-16, -3.0D-16, 1.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.594394 1 P dyz 16 -0.647394 1 P dxz - 15 0.190374 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 6.742617D-01 - MO Center= 3.2D-16, 1.7D-16, -1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.589286 1 P dxz 18 0.666453 1 P dyz - 15 -0.171326 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 6.742617D-01 - MO Center= -5.1D-17, 1.4D-16, 2.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.711564 1 P dxy 16 0.232040 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 6.742617D-01 - MO Center= -1.1D-16, -6.0D-17, 3.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.930167 1 P dxx 17 -0.780888 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 6.742617D-01 - MO Center= -6.4D-17, 7.9D-17, -8.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.988360 1 P dzz 17 -0.623901 1 P dyy - 14 -0.364459 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.183687D+00 - MO Center= 6.8D-17, -1.4D-16, -2.7D-17, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.873078 1 P s 14 2.590890 1 P dxx - 17 2.590890 1 P dyy 19 2.590890 1 P dzz - 2 0.629532 1 P s 1 0.203039 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 0.874 0.860 0.986 1.000 0.965 0.964 0.993 0.984 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 14 16 15 17 18 19 - overlap 0.947 0.951 1.000 0.885 0.988 0.871 0.850 0.851 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7506 (Exact = 3.7500) - - - Task times cpu: 2.0s wall: 2.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 PW6B95 (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 217.9 - Time prior to 1st pass: 217.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.4848231983 -3.41D+02 2.50D-02 3.37D-02 218.4 - 7.49D-03 1.16D-02 - d= 0,ls=0.0,diis 2 -341.5039247556 -1.91D-02 6.46D-03 2.95D-03 218.9 - 5.89D-03 2.91D-03 - d= 0,ls=0.0,diis 3 -341.5061819757 -2.26D-03 9.76D-04 8.61D-05 219.4 - 2.52D-04 4.58D-05 - d= 0,ls=0.0,diis 4 -341.5062264050 -4.44D-05 6.94D-05 1.58D-07 219.9 - 1.71D-04 1.16D-06 - d= 0,ls=0.0,diis 5 -341.5062272503 -8.45D-07 3.91D-06 7.01D-10 220.4 - 8.99D-06 2.97D-09 - - - Total DFT energy = -341.506227250296 - One electron energy = -471.551134846920 - Coulomb energy = 153.477744495271 - Exchange-Corr. energy = -23.432836898647 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989993 - - Total iterative time = 2.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.747933D+01 - MO Center= 1.5D-19, 1.8D-18, -3.0D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996928 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.684475D+00 - MO Center= -4.2D-17, -2.9D-17, -2.4D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044878 1 P s 1 0.298413 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.825558D+00 - MO Center= 7.4D-18, 1.0D-17, 3.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.922242 1 P pz 6 0.352600 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.825558D+00 - MO Center= 5.8D-17, -1.7D-17, 3.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.849373 1 P px 6 0.433108 1 P py - 7 -0.289958 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.825558D+00 - MO Center= -1.9D-17, -3.1D-17, 3.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.825338 1 P py 5 -0.503411 1 P px - 7 -0.241839 1 P pz - - Vector 6 Occ=1.000000D+00 E=-6.185674D-01 - MO Center= -2.0D-16, -1.7D-16, -3.8D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.610543 1 P s 4 -0.432789 1 P s - 2 0.355087 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.740368D-01 - MO Center= 1.5D-16, 5.3D-16, 1.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.716402 1 P py 12 -0.308748 1 P py - 8 0.265383 1 P px 6 -0.248851 1 P py - 10 0.197432 1 P pz - - Vector 8 Occ=1.000000D+00 E=-2.740368D-01 - MO Center= 1.6D-16, -5.3D-17, 5.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.718532 1 P px 11 -0.309666 1 P px - 9 -0.300855 1 P py 5 -0.249591 1 P px - - Vector 9 Occ=1.000000D+00 E=-2.740368D-01 - MO Center= -2.4D-17, -2.5D-17, 3.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753540 1 P pz 13 -0.324753 1 P pz - 7 -0.261751 1 P pz 8 -0.189534 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.342711D-01 - MO Center= 4.5D-17, -7.8D-16, 2.2D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.244886 1 P py 9 1.100897 1 P py - 6 -0.266921 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.342711D-01 - MO Center= -8.0D-15, -1.3D-16, 3.8D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.242927 1 P px 8 1.099165 1 P px - 5 -0.266501 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.342711D-01 - MO Center= 1.0D-16, -6.4D-19, 1.6D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.242169 1 P pz 10 1.098495 1 P pz - 7 -0.266338 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.774812D-01 - MO Center= 7.7D-15, 4.9D-16, -2.0D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.841438 1 P s 3 1.496997 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.253224D-01 - MO Center= 4.5D-17, 9.9D-17, -2.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.714101 1 P dyz 15 -0.238942 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 6.253224D-01 - MO Center= 6.5D-17, 4.9D-17, 3.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.715596 1 P dxz 15 0.231635 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 6.253224D-01 - MO Center= 1.2D-16, 2.7D-16, -1.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.699692 1 P dxy 18 0.245408 1 P dyz - 16 -0.224828 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 6.253224D-01 - MO Center= -2.6D-17, 2.8D-16, 1.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.974502 1 P dyy 19 -0.680881 1 P dzz - 14 -0.293621 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 6.253224D-01 - MO Center= 7.5D-17, 4.5D-17, -1.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.955721 1 P dxx 19 -0.731948 1 P dzz - 17 -0.223773 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.212730D+00 - MO Center= 1.8D-17, -3.6D-17, -8.1D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.889919 1 P s 14 2.589913 1 P dxx - 17 2.589913 1 P dyy 19 2.589913 1 P dzz - 2 0.630719 1 P s 1 0.203306 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.746520D+01 - MO Center= -4.4D-18, -7.1D-18, -4.0D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996968 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.671675D+00 - MO Center= 8.9D-17, -3.1D-17, -5.7D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044865 1 P s 1 0.298306 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.804319D+00 - MO Center= 4.2D-17, -1.4D-17, 5.4D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.762519 1 P pz 6 0.568132 1 P py - 5 0.297884 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.804319D+00 - MO Center= -9.2D-17, -4.2D-17, 5.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.914710 1 P px 7 -0.392462 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.804319D+00 - MO Center= -8.9D-18, -5.5D-17, -1.2D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.817281 1 P py 7 -0.507427 1 P pz - 5 -0.259834 1 P px - - Vector 6 Occ=1.000000D+00 E=-4.903419D-01 - MO Center= 4.5D-17, -1.0D-16, -3.1D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.631366 1 P s 4 -0.471196 1 P s - 2 0.358713 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.022853D-01 - MO Center= -6.1D-18, 2.0D-16, -6.8D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.626863 1 P py 12 -0.483530 1 P py - 6 -0.232089 1 P py - - Vector 8 Occ=0.000000D+00 E=-1.022853D-01 - MO Center= -2.7D-16, -3.3D-17, 7.2D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.627926 1 P px 11 -0.484349 1 P px - 5 -0.232483 1 P px - - Vector 9 Occ=0.000000D+00 E=-1.022853D-01 - MO Center= 2.6D-17, 2.6D-17, 1.3D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.641205 1 P pz 13 -0.494592 1 P pz - 7 -0.237399 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.812044D-01 - MO Center= 1.1D-15, 3.9D-17, 3.8D-17, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.190928 1 P px 11 1.190308 1 P px - 5 -0.299496 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.812044D-01 - MO Center= 2.7D-16, -4.8D-15, -8.0D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.183033 1 P py 12 1.182418 1 P py - 6 -0.297510 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.812044D-01 - MO Center= 1.3D-16, -2.1D-16, 2.7D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.184862 1 P pz 13 1.184246 1 P pz - 7 -0.297970 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.205561D-01 - MO Center= -1.7D-15, 5.2D-15, -2.2D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.832004 1 P s 3 1.512192 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.398998D-01 - MO Center= 8.5D-17, -9.4D-18, 1.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.560835 1 P dxz 15 -0.662183 1 P dxy - 19 0.183545 1 P dzz - - Vector 15 Occ=0.000000D+00 E= 7.398998D-01 - MO Center= -3.8D-17, -8.2D-17, -4.2D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.771713 1 P dzz 15 -0.625627 1 P dxy - 18 0.611359 1 P dyz 17 -0.598690 1 P dyy - 16 -0.516737 1 P dxz 14 -0.173023 1 P dxx - - Vector 16 Occ=0.000000D+00 E= 7.398998D-01 - MO Center= 3.0D-16, 1.8D-16, 2.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.267782 1 P dxy 18 0.992645 1 P dyz - 16 0.544083 1 P dxz 19 0.180180 1 P dzz - - Vector 17 Occ=0.000000D+00 E= 7.398998D-01 - MO Center= -2.5D-17, -2.2D-16, 2.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.275055 1 P dyz 15 -0.750171 1 P dxy - 19 -0.497582 1 P dzz 17 0.379148 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 7.398998D-01 - MO Center= -3.8D-17, -1.1D-16, 6.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.976333 1 P dxx 17 -0.675138 1 P dyy - 19 -0.301195 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.279403D+00 - MO Center= -5.6D-18, -5.9D-17, 1.6D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.883859 1 P s 14 2.590073 1 P dxx - 17 2.590073 1 P dyy 19 2.590073 1 P dzz - 2 0.628035 1 P s 1 0.202610 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 11 - overlap 1.000 1.000 0.950 0.918 0.935 1.000 0.933 0.960 0.928 0.979 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 12 13 17 14 16 15 18 19 - overlap 0.989 0.979 1.000 0.784 0.847 0.760 0.708 0.870 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 2.5s wall: 2.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.46000000 Hartree-Fock Exchange - 1.00000000 PWB6K (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 220.5 - Time prior to 1st pass: 220.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.3922631918 -3.41D+02 2.24D-02 2.94D-02 221.0 - 6.30D-03 6.48D-03 - d= 0,ls=0.0,diis 2 -341.4119087350 -1.96D-02 3.86D-03 1.40D-03 221.4 - 4.89D-03 2.25D-03 - d= 0,ls=0.0,diis 3 -341.4130904578 -1.18D-03 7.05D-04 3.35D-05 221.9 - 5.24D-04 2.46D-05 - d= 0,ls=0.0,diis 4 -341.4131276417 -3.72D-05 1.27D-04 4.45D-07 222.4 - 2.60D-04 2.40D-06 - d= 0,ls=0.0,diis 5 -341.4131296924 -2.05D-06 1.07D-05 6.00D-09 222.9 - 1.17D-05 4.41D-09 - d= 0,ls=0.0,diis 6 -341.4131296976 -5.27D-09 4.73D-07 1.21D-11 223.4 - 1.77D-07 1.77D-12 - - - Total DFT energy = -341.413129697641 - One electron energy = -471.569294252947 - Coulomb energy = 153.501569182415 - Exchange-Corr. energy = -23.345404627109 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990049 - - Total iterative time = 2.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.810528D+01 - MO Center= -3.1D-18, -3.3D-18, -2.1D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996930 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.900071D+00 - MO Center= 5.8D-17, 9.4D-17, -6.2D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.046500 1 P s 1 0.299045 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.982254D+00 - MO Center= 3.6D-17, -4.9D-17, -7.9D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.920709 1 P pz 5 0.348277 1 P px - 6 0.158839 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.982254D+00 - MO Center= -5.5D-17, -1.0D-16, -5.4D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.782409 1 P py 5 0.521282 1 P px - 7 -0.332165 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.982254D+00 - MO Center= 5.1D-17, -3.7D-17, -1.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.775372 1 P px 6 -0.597360 1 P py - 7 -0.190245 1 P pz - - Vector 6 Occ=1.000000D+00 E=-6.759182D-01 - MO Center= -7.1D-17, 1.1D-16, 5.2D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.597718 1 P s 4 -0.438345 1 P s - 2 0.352233 1 P s - - Vector 7 Occ=1.000000D+00 E=-3.066437D-01 - MO Center= 1.3D-16, 6.8D-17, -1.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.605906 1 P px 10 -0.448377 1 P pz - 11 -0.260246 1 P px 9 -0.235901 1 P py - 5 -0.209518 1 P px 13 0.192585 1 P pz - 7 0.155045 1 P pz - - Vector 8 Occ=1.000000D+00 E=-3.066437D-01 - MO Center= 1.3D-16, 9.1D-19, 2.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.752170 1 P py 12 -0.323069 1 P py - 6 -0.260095 1 P py 8 0.219785 1 P px - - Vector 9 Occ=1.000000D+00 E=-3.066437D-01 - MO Center= -2.9D-16, 1.6D-16, -1.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.642669 1 P pz 8 0.456492 1 P px - 13 -0.276037 1 P pz 7 -0.222230 1 P pz - 11 -0.196071 1 P px 5 -0.157852 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.599342D-01 - MO Center= 1.8D-16, 1.6D-15, -2.0D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.225313 1 P py 9 1.082886 1 P py - 6 -0.261563 1 P py 11 0.193180 1 P px - 8 0.170725 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.599342D-01 - MO Center= 4.3D-16, 1.1D-16, 2.6D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.228976 1 P pz 10 1.086122 1 P pz - 7 -0.262345 1 P pz 11 0.185141 1 P px - 8 0.163621 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.599342D-01 - MO Center= -4.7D-15, 9.2D-16, 7.5D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.216934 1 P px 8 1.075480 1 P px - 5 -0.259774 1 P px 12 -0.208002 1 P py - 9 -0.183825 1 P py 13 -0.168317 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.081054D-01 - MO Center= 3.8D-15, -2.5D-15, -3.1D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.840139 1 P s 3 1.483651 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.734859D-01 - MO Center= 2.6D-16, -6.7D-17, -5.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.683811 1 P dxy 18 -0.350747 1 P dyz - 16 0.192526 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 6.734859D-01 - MO Center= 2.8D-17, 4.6D-16, 1.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.694137 1 P dyz 15 0.355926 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 6.734859D-01 - MO Center= 2.0D-16, -6.4D-17, -8.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.605019 1 P dxz 14 -0.353535 1 P dxx - 17 0.248444 1 P dyy 15 -0.165451 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 6.734859D-01 - MO Center= -1.8D-16, 1.0D-16, -5.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.850516 1 P dxx 17 -0.758676 1 P dyy - 16 0.610335 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 6.734859D-01 - MO Center= 1.1D-17, -3.6D-17, -7.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.989495 1 P dzz 17 -0.600251 1 P dyy - 14 -0.389244 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.297950D+00 - MO Center= 2.5D-17, 2.3D-17, 4.0D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.894495 1 P s 14 2.589485 1 P dxx - 17 2.589485 1 P dyy 19 2.589485 1 P dzz - 2 0.629781 1 P s 1 0.203088 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.808919D+01 - MO Center= 6.2D-18, 2.8D-18, 2.2D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996980 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.885292D+00 - MO Center= -1.6D-17, -9.7D-17, 2.3D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.046467 1 P s 1 0.298897 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.956527D+00 - MO Center= -2.7D-17, 2.5D-18, -1.2D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.723618 1 P pz 5 -0.652157 1 P px - 6 0.211492 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.956527D+00 - MO Center= -4.1D-17, 1.8D-17, -2.2D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.762086 1 P py 7 -0.538579 1 P pz - 5 -0.350452 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.956527D+00 - MO Center= -1.2D-18, 2.8D-17, 2.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.667484 1 P px 6 0.606758 1 P py - 7 0.424229 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.188693D-01 - MO Center= -9.1D-17, -1.1D-16, -1.0D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.617573 1 P s 4 -0.476014 1 P s - 2 0.355420 1 P s - - Vector 7 Occ=0.000000D+00 E=-7.385702D-02 - MO Center= 1.2D-17, -7.8D-18, 5.9D-18, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.520025 1 P py 12 -0.460174 1 P py - 10 0.306252 1 P pz 13 -0.271004 1 P pz - 6 -0.195922 1 P py - - Vector 8 Occ=0.000000D+00 E=-7.385702D-02 - MO Center= 2.9D-16, -2.0D-16, 1.1D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.518261 1 P pz 13 -0.458613 1 P pz - 9 -0.304192 1 P py 12 0.269181 1 P py - 7 -0.195258 1 P pz - - Vector 9 Occ=0.000000D+00 E=-7.385702D-02 - MO Center= -8.0D-17, 1.0D-17, 2.2D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.600865 1 P px 11 -0.531709 1 P px - 5 -0.226379 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.142231D-01 - MO Center= -2.9D-16, 4.6D-15, -2.6D-17, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.211406 1 P py 12 1.173905 1 P py - 6 -0.306440 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.142231D-01 - MO Center= -2.7D-16, 8.0D-17, 8.3D-17, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.157778 1 P px 11 1.121937 1 P px - 10 0.356458 1 P pz 13 0.345423 1 P pz - 5 -0.292874 1 P px - - Vector 12 Occ=0.000000D+00 E= 3.142231D-01 - MO Center= -1.6D-15, -4.1D-17, 5.4D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.159528 1 P pz 13 1.123632 1 P pz - 8 -0.357145 1 P px 11 -0.346089 1 P px - 7 -0.293317 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.488754D-01 - MO Center= 1.9D-15, -4.4D-15, -5.1D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.830770 1 P s 3 1.490241 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.916874D-01 - MO Center= -6.0D-18, -3.8D-16, 1.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.860155 1 P dxy 18 0.796306 1 P dyz - 14 0.698008 1 P dxx 17 -0.540163 1 P dyy - 19 -0.157845 1 P dzz - - Vector 15 Occ=0.000000D+00 E= 7.916874D-01 - MO Center= 4.9D-18, -3.1D-16, -4.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.359233 1 P dyz 15 -1.057641 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.916874D-01 - MO Center= -4.1D-16, 1.5D-16, -2.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.420006 1 P dxz 15 -0.603534 1 P dxy - 18 -0.519990 1 P dyz 14 0.336422 1 P dxx - 17 -0.216687 1 P dyy - - Vector 17 Occ=0.000000D+00 E= 7.916874D-01 - MO Center= 5.0D-17, -6.6D-17, -7.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.970389 1 P dxz 15 0.862482 1 P dxy - 14 -0.600197 1 P dxx 18 0.483482 1 P dyz - 17 0.301429 1 P dyy 19 0.298767 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 7.916874D-01 - MO Center= 2.7D-18, 2.9D-16, -1.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.933267 1 P dzz 17 -0.752849 1 P dyy - 15 -0.182758 1 P dxy 14 -0.180419 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.358344D+00 - MO Center= 4.3D-18, 3.0D-17, 1.5D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.890820 1 P s 14 2.589485 1 P dxx - 17 2.589485 1 P dyy 19 2.589485 1 P dzz - 2 0.627502 1 P s 1 0.202581 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 5 3 6 9 7 8 10 - overlap 1.000 1.000 0.724 0.686 0.774 1.000 0.777 0.743 0.774 0.963 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 11 13 15 15 17 14 18 19 - overlap 0.887 0.872 1.000 0.747 0.643 0.689 0.692 0.968 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 3.0s wall: 3.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.61441290 Hartree-Fock Exchange - 1.00000000 DLDF (K Pernal, R Podeszwa, K Patkowski, K Szalewicz, Phys.Rev.Lett. 103, 263201 (2009) doi:10.1103/PhysRevLett.103.263201) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 223.5 - Time prior to 1st pass: 223.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -342.1136794599 -3.42D+02 2.25D-02 3.12D-02 223.9 - 9.22D-03 1.09D-02 - d= 0,ls=0.0,diis 2 -342.1388824631 -2.52D-02 2.60D-03 8.16D-04 224.4 - 5.71D-03 2.33D-03 - d= 0,ls=0.0,diis 3 -342.1398542670 -9.72D-04 9.70D-04 5.69D-05 224.8 - 5.19D-04 1.87D-05 - d= 0,ls=0.0,diis 4 -342.1398980436 -4.38D-05 6.40D-05 2.16D-07 225.3 - 1.90D-04 1.75D-06 - d= 0,ls=0.0,diis 5 -342.1398987539 -7.10D-07 3.43D-06 8.09D-10 225.7 - 2.20D-06 2.93D-10 - - - Total DFT energy = -342.139898753874 - One electron energy = -471.677118287889 - Coulomb energy = 153.625870394881 - Exchange-Corr. energy = -24.088650860866 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999991017 - - Total iterative time = 2.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.858912D+01 - MO Center= -2.3D-18, 1.1D-18, -1.3D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997040 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.060243D+00 - MO Center= -3.2D-17, 4.7D-17, 1.6D-17, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.048529 1 P s 1 0.299542 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.104688D+00 - MO Center= 2.3D-17, 1.4D-17, 1.8D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.913266 1 P px 7 0.348854 1 P pz - 6 0.199925 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.104688D+00 - MO Center= 5.9D-18, -5.6D-17, 2.9D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.937706 1 P py 7 -0.332087 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.104688D+00 - MO Center= 3.7D-17, -2.4D-18, -5.2D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.873924 1 P pz 5 -0.394359 1 P px - 6 0.276517 1 P py - - Vector 6 Occ=1.000000D+00 E=-7.253425D-01 - MO Center= 1.1D-16, 5.6D-17, 1.9D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.593382 1 P s 4 -0.430614 1 P s - 2 0.349560 1 P s - - Vector 7 Occ=1.000000D+00 E=-3.362928D-01 - MO Center= -8.3D-17, 5.0D-17, -5.6D-18, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.649468 1 P px 10 -0.448333 1 P pz - 11 -0.261318 1 P px 5 -0.222165 1 P px - 13 0.180390 1 P pz 7 0.153363 1 P pz - 9 -0.152309 1 P py - - Vector 8 Occ=1.000000D+00 E=-3.362928D-01 - MO Center= -1.5D-17, 2.8D-16, 3.6D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.707249 1 P py 10 -0.371026 1 P pz - 12 -0.284567 1 P py 6 -0.241931 1 P py - - Vector 9 Occ=1.000000D+00 E=-3.362928D-01 - MO Center= -1.2D-16, 1.0D-16, -5.3D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.554388 1 P pz 8 0.464816 1 P px - 9 0.350156 1 P py 13 -0.223062 1 P pz - 7 -0.189641 1 P pz 11 -0.187022 1 P px - 5 -0.159001 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.799906D-01 - MO Center= 1.3D-17, -5.1D-17, -1.3D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.227160 1 P pz 10 1.070950 1 P pz - 7 -0.256435 1 P pz 12 0.237134 1 P py - 9 0.206948 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.799906D-01 - MO Center= 1.6D-16, 1.4D-15, -7.9D-17, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.212103 1 P py 9 1.057809 1 P py - 6 -0.253289 1 P py 13 -0.238827 1 P pz - 10 -0.208426 1 P pz 11 0.191811 1 P px - 8 0.167395 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.799906D-01 - MO Center= -1.8D-15, 1.9D-16, -5.0D-17, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.235056 1 P px 8 1.077840 1 P px - 5 -0.258085 1 P px 12 -0.193901 1 P py - 9 -0.169218 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.293112D-01 - MO Center= 1.5D-15, -1.4D-15, 2.7D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.841970 1 P s 3 1.460459 1 P s - 14 -0.150720 1 P dxx 17 -0.150720 1 P dyy - 19 -0.150720 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 7.017967D-01 - MO Center= 6.2D-17, 1.8D-16, -2.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.627721 1 P dyz 16 0.444968 1 P dxz - 15 -0.379254 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 7.017967D-01 - MO Center= -1.3D-16, 2.1D-16, -4.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.675181 1 P dxy 18 0.412713 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 7.017967D-01 - MO Center= -3.0D-17, 3.8D-18, -1.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.668666 1 P dxz 18 -0.411636 1 P dyz - 15 0.203142 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 7.017967D-01 - MO Center= 2.7D-17, -2.8D-17, 2.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.991984 1 P dyy 19 -0.577429 1 P dzz - 14 -0.414554 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 7.017967D-01 - MO Center= -1.6D-16, -2.6D-17, 2.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.907756 1 P dxx 19 -0.815613 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.357312D+00 - MO Center= -1.8D-17, 3.0D-17, 4.4D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.900531 1 P s 14 2.588857 1 P dxx - 17 2.588857 1 P dyy 19 2.588857 1 P dzz - 2 0.628262 1 P s 1 0.202654 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.857255D+01 - MO Center= 3.3D-18, 2.4D-18, 2.5D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997105 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.050100D+00 - MO Center= 4.0D-18, -4.8D-17, 2.6D-17, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.047132 1 P s 1 0.298891 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.082122D+00 - MO Center= -8.4D-18, 8.5D-18, -7.1D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.858329 1 P pz 5 -0.500838 1 P px - - Vector 4 Occ=1.000000D+00 E=-5.082122D+00 - MO Center= 1.8D-17, 2.8D-17, 1.7D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.704222 1 P px 6 0.534950 1 P py - 7 0.460104 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.082122D+00 - MO Center= -1.4D-17, 3.2D-18, -2.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.837494 1 P py 5 -0.497019 1 P px - 7 -0.213006 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.492247D-01 - MO Center= -1.4D-16, -1.2D-16, -2.8D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.624159 1 P s 4 -0.534771 1 P s - 2 0.358175 1 P s - - Vector 7 Occ=0.000000D+00 E=-8.734956D-02 - MO Center= 4.6D-17, 4.0D-17, 2.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.644196 1 P pz 10 -0.435641 1 P pz - 11 0.185550 1 P px 7 0.181200 1 P pz - - Vector 8 Occ=0.000000D+00 E=-8.734956D-02 - MO Center= -2.5D-16, -1.8D-16, 1.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.625613 1 P px 8 -0.423074 1 P px - 13 -0.187779 1 P pz 5 0.175973 1 P px - 12 0.154171 1 P py - - Vector 9 Occ=0.000000D+00 E=-8.734956D-02 - MO Center= 8.1D-17, -3.5D-17, 1.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.652418 1 P py 9 -0.441200 1 P py - 6 0.183513 1 P py 11 -0.156846 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.779240D-01 - MO Center= -3.3D-16, 2.5D-15, -6.9D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.814344 1 P s 3 1.451506 1 P s - 14 -0.170053 1 P dxx 17 -0.170053 1 P dyy - 19 -0.170053 1 P dzz - - Vector 11 Occ=0.000000D+00 E= 2.975722D-01 - MO Center= -1.1D-15, 9.1D-16, 6.1D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.248705 1 P pz 13 1.078929 1 P pz - 7 -0.324548 1 P pz 9 0.215748 1 P py - 12 0.186415 1 P py 8 -0.156765 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.975722D-01 - MO Center= -1.1D-15, -1.1D-15, 2.9D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.934972 1 P px 9 0.868988 1 P py - 11 0.807852 1 P px 12 0.750839 1 P py - 5 -0.243007 1 P px 6 -0.225857 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.975722D-01 - MO Center= 1.9D-15, -2.5D-15, 7.6D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.910329 1 P py 8 0.855359 1 P px - 12 -0.786559 1 P py 11 0.739063 1 P px - 10 0.264668 1 P pz 6 0.236602 1 P py - 13 0.228683 1 P pz 5 -0.222314 1 P px - - Vector 14 Occ=0.000000D+00 E= 8.220664D-01 - MO Center= 2.0D-16, -1.4D-16, -3.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.633308 1 P dxz 18 -0.476758 1 P dyz - 15 0.321260 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 8.220664D-01 - MO Center= -7.8D-17, 3.5D-16, 3.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.484245 1 P dyz 15 -0.658624 1 P dxy - 16 0.568022 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 8.220664D-01 - MO Center= -2.1D-18, 3.3D-16, 2.8D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.567939 1 P dxy 18 0.726038 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 8.220664D-01 - MO Center= 7.9D-17, -4.6D-17, 9.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.994484 1 P dzz 14 -0.511737 1 P dxx - 17 -0.482747 1 P dyy 18 -0.178564 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 8.220664D-01 - MO Center= 7.4D-17, 1.0D-16, 1.3D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.868932 1 P dyy 14 0.858521 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.361265D+00 - MO Center= 8.8D-18, -2.0D-17, -2.8D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.899755 1 P s 14 2.587795 1 P dxx - 17 2.587795 1 P dyy 19 2.587795 1 P dzz - 2 0.624401 1 P s 1 0.202292 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 8 9 7 11 - overlap 1.000 1.000 0.915 0.900 0.931 0.998 0.829 0.835 0.807 0.947 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 13 10 15 16 14 18 17 19 - overlap 0.744 0.741 0.998 0.978 0.979 0.995 0.818 0.820 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7536 (Exact = 3.7500) - - - Task times cpu: 2.3s wall: 2.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 FT97 (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 225.8 - Time prior to 1st pass: 225.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1614860618 -3.41D+02 3.08D-02 4.41D-02 226.3 - 4.53D-03 1.25D-02 - d= 0,ls=0.0,diis 2 -341.1823317551 -2.08D-02 1.06D-02 5.34D-03 226.7 - 7.05D-03 4.29D-03 - d= 0,ls=0.0,diis 3 -341.1867315840 -4.40D-03 2.23D-03 4.66D-04 227.1 - 1.57D-03 7.04D-04 - d= 0,ls=0.0,diis 4 -341.1870271467 -2.96D-04 3.55D-04 1.92D-06 227.5 - 6.94D-04 1.95D-05 - d= 0,ls=0.0,diis 5 -341.1870466582 -1.95D-05 1.63D-05 8.18D-08 228.0 - 9.13D-05 8.49D-07 - d= 0,ls=0.0,diis 6 -341.1870469848 -3.27D-07 2.17D-06 4.75D-10 228.4 - 6.21D-06 5.74D-09 - - - Total DFT energy = -341.187046984752 - One electron energy = -471.488297358222 - Coulomb energy = 153.409965715975 - Exchange-Corr. energy = -23.108715342505 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990907 - - Total iterative time = 2.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.641920D+01 - MO Center= 6.1D-17, -2.1D-16, 5.3D-17, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996950 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.346972D+00 - MO Center= 1.1D-13, -3.8D-13, 1.3D-13, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.043419 1 P s 1 0.297764 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.548992D+00 - MO Center= -1.2D-14, 7.3D-15, 4.3D-14, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.887762 1 P pz 6 0.324934 1 P py - 5 -0.310323 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.548992D+00 - MO Center= -2.4D-13, 1.7D-13, -1.5D-13, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.710451 1 P px 6 -0.536260 1 P py - 7 0.444621 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.548992D+00 - MO Center= 1.4D-13, 1.6D-13, -1.3D-14, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.772559 1 P py 5 0.623669 1 P px - - Vector 6 Occ=1.000000D+00 E=-5.399350D-01 - MO Center= 1.4D-12, -2.6D-12, 4.4D-13, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.594437 1 P s 4 -0.413107 1 P s - 2 0.355047 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.241405D-01 - MO Center= 8.0D-13, 7.2D-13, -9.7D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.633608 1 P py 8 0.491953 1 P px - 12 -0.256722 1 P py 6 -0.221618 1 P py - 11 -0.199327 1 P px 5 -0.172071 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.241405D-01 - MO Center= -8.8D-13, -1.8D-13, 6.9D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.509229 1 P px 10 0.483961 1 P pz - 9 -0.387368 1 P py 11 -0.206327 1 P px - 13 -0.196089 1 P pz 5 -0.178113 1 P px - 7 -0.169275 1 P pz 12 0.156952 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.241405D-01 - MO Center= -4.0D-14, -5.5D-13, 4.6D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.639733 1 P pz 8 -0.377167 1 P px - 9 0.303436 1 P py 13 -0.259204 1 P pz - 7 -0.223760 1 P pz 11 0.152819 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.090711D-01 - MO Center= -8.9D-12, -1.3D-11, -1.4D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.021517 1 P py 9 0.892614 1 P py - 11 0.719959 1 P px 8 0.629108 1 P px - 6 -0.217529 1 P py 5 -0.153313 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.090711D-01 - MO Center= 4.3D-12, -3.6D-12, 4.9D-12, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.818352 1 P px 13 0.753825 1 P pz - 8 0.715086 1 P px 10 0.658701 1 P pz - 12 -0.569203 1 P py 9 -0.497376 1 P py - 5 -0.174266 1 P px 7 -0.160525 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.090711D-01 - MO Center= 1.1D-11, -7.8D-12, -1.8D-11, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.996788 1 P pz 10 0.871005 1 P pz - 11 -0.611476 1 P px 8 -0.534315 1 P px - 12 0.440969 1 P py 9 0.385324 1 P py - 7 -0.212263 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.502096D-01 - MO Center= -6.4D-12, 2.5D-11, 1.1D-11, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.845973 1 P s 3 1.472409 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.562743D-01 - MO Center= -1.4D-13, 1.2D-12, -1.5D-13, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.152336 1 P dxy 14 0.602793 1 P dxx - 17 -0.595866 1 P dyy 18 0.423310 1 P dyz - 16 0.236651 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 5.562743D-01 - MO Center= -4.9D-13, -4.8D-13, -6.4D-13, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.775073 1 P dxy 19 -0.754906 1 P dzz - 17 0.705431 1 P dyy 16 -0.509225 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 5.562743D-01 - MO Center= -6.2D-13, -2.1D-13, 1.5D-13, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.386579 1 P dxz 18 0.680843 1 P dyz - 17 0.380246 1 P dyy 14 -0.365069 1 P dxx - 15 0.240138 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 5.562743D-01 - MO Center= 4.0D-13, 4.4D-13, -8.1D-13, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -1.026113 1 P dyz 15 0.961941 1 P dxy - 14 -0.523688 1 P dxx 19 0.483491 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 5.562743D-01 - MO Center= 1.5D-14, 9.6D-13, 2.1D-12, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.142072 1 P dyz 16 -0.871541 1 P dxz - 14 -0.476097 1 P dxx 19 0.442802 1 P dzz - 15 0.297299 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.138949D+00 - MO Center= -1.8D-14, 1.0D-13, -4.0D-14, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.897823 1 P s 14 2.589324 1 P dxx - 17 2.589324 1 P dyy 19 2.589324 1 P dzz - 2 0.633444 1 P s 1 0.204289 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.640850D+01 - MO Center= 8.8D-17, -2.3D-16, 6.0D-17, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996979 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.338103D+00 - MO Center= 1.3D-13, -3.1D-13, 5.7D-14, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044349 1 P s 1 0.298026 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.533847D+00 - MO Center= 6.0D-14, 9.7D-14, 8.2D-14, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.741807 1 P py 7 0.555575 1 P pz - 5 0.364982 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.533847D+00 - MO Center= 4.5D-14, 8.0D-14, -1.5D-13, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.826170 1 P pz 6 -0.514414 1 P py - 5 -0.212073 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.533847D+00 - MO Center= -2.0D-13, 8.6D-14, 8.2D-15, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.902201 1 P px 6 -0.421015 1 P py - - Vector 6 Occ=1.000000D+00 E=-4.534959D-01 - MO Center= 1.3D-12, -7.7D-12, 2.8D-12, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.527837 1 P s 3 0.506441 1 P s - 2 0.350007 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.578924D-01 - MO Center= 1.7D-12, 1.6D-12, 2.8D-12, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.532651 1 P py 10 0.413093 1 P pz - 12 -0.300257 1 P py 8 0.269967 1 P px - 13 -0.232862 1 P pz 6 -0.190452 1 P py - 11 -0.152181 1 P px - - Vector 8 Occ=0.000000D+00 E=-1.578924D-01 - MO Center= 1.5D-12, 2.2D-12, -4.9D-12, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.595908 1 P pz 9 -0.388939 1 P py - 13 -0.335915 1 P pz 12 0.219246 1 P py - 7 -0.213070 1 P pz - - Vector 9 Occ=0.000000D+00 E=-1.578924D-01 - MO Center= -4.5D-12, 8.4D-13, 8.1D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.658406 1 P px 11 -0.371145 1 P px - 9 -0.303734 1 P py 5 -0.235416 1 P px - 12 0.171216 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.796239D-01 - MO Center= -5.6D-12, -1.3D-11, -9.1D-12, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.902275 1 P py 9 0.842877 1 P py - 13 0.702512 1 P pz 10 0.656265 1 P pz - 11 0.438683 1 P px 8 0.409804 1 P px - 6 -0.208379 1 P py 7 -0.162244 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.796239D-01 - MO Center= -3.3D-12, -1.1D-11, 1.5D-11, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.001929 1 P pz 10 0.935970 1 P pz - 12 -0.658598 1 P py 9 -0.615242 1 P py - 11 -0.249908 1 P px 8 -0.233456 1 P px - 7 -0.231394 1 P pz 6 0.152102 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.796239D-01 - MO Center= 2.6D-11, -1.3D-11, -9.3D-13, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.115872 1 P px 8 1.042412 1 P px - 12 -0.502210 1 P py 9 -0.469149 1 P py - 5 -0.257709 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.378004D-01 - MO Center= -1.6D-11, 3.2D-11, -3.7D-12, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.816115 1 P s 3 1.607212 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.711649D-01 - MO Center= 5.9D-13, 1.6D-12, -2.1D-13, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.476607 1 P dyz 16 0.640442 1 P dxz - 15 0.478252 1 P dxy 17 0.245438 1 P dyy - - Vector 15 Occ=0.000000D+00 E= 6.711649D-01 - MO Center= 7.7D-13, 1.7D-12, -8.4D-13, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.813940 1 P dzz 17 -0.691290 1 P dyy - 15 -0.647331 1 P dxy 18 0.431632 1 P dyz - 16 0.289501 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 6.711649D-01 - MO Center= -8.5D-13, 1.2D-12, 5.9D-13, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.904832 1 P dxy 16 0.906368 1 P dxz - 14 0.562599 1 P dxx 17 -0.519003 1 P dyy - 18 -0.429200 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 6.711649D-01 - MO Center= -9.6D-13, 1.6D-12, -1.4D-12, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.290288 1 P dxz 15 -0.827869 1 P dxy - 18 -0.477111 1 P dyz 17 0.372679 1 P dyy - 14 -0.223378 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 6.711649D-01 - MO Center= -9.4D-13, 1.2D-12, -7.5D-13, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.920951 1 P dxy 14 -0.777189 1 P dxx - 19 0.545618 1 P dzz 18 -0.470614 1 P dyz - 17 0.231570 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.222089D+00 - MO Center= 1.1D-13, 1.1D-14, -8.2D-14, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.870744 1 P s 14 2.591444 1 P dxx - 17 2.591444 1 P dyy 19 2.591444 1 P dzz - 2 0.631662 1 P s 1 0.202649 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 9 9 10 - overlap 1.000 1.000 0.638 0.861 0.772 0.998 0.798 0.744 0.626 0.802 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 12 13 16 15 14 18 17 19 - overlap 0.756 0.623 0.998 0.791 0.956 0.762 0.912 0.603 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7539 (Exact = 3.7500) - - - Task times cpu: 2.7s wall: 2.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 228.5 - Time prior to 1st pass: 228.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.2466845831 -3.41D+02 3.12D-02 4.57D-02 229.0 - 7.44D-03 1.86D-02 - d= 0,ls=0.0,diis 2 -341.2685121706 -2.18D-02 1.03D-02 5.96D-03 229.5 - 8.58D-03 4.93D-03 - d= 0,ls=0.0,diis 3 -341.2728784497 -4.37D-03 1.99D-03 3.78D-04 230.0 - 1.12D-03 2.53D-04 - d= 0,ls=0.0,diis 4 -341.2730965267 -2.18D-04 4.87D-05 1.39D-07 230.5 - 3.76D-05 8.77D-08 - d= 0,ls=0.0,diis 5 -341.2730966169 -9.03D-08 5.99D-06 3.12D-09 230.9 - 7.28D-06 3.56D-09 - - - Total DFT energy = -341.273096616938 - One electron energy = -471.698719935603 - Coulomb energy = 153.642008293346 - Exchange-Corr. energy = -23.216384974681 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999991161 - - Total iterative time = 2.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.634630D+01 - MO Center= 9.1D-19, 1.2D-18, 5.0D-20, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996633 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.395918D+00 - MO Center= 2.3D-18, -1.3D-16, 3.7D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.045128 1 P s 1 0.299029 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.617040D+00 - MO Center= 4.8D-17, 1.9D-17, -5.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.761735 1 P px 7 -0.614084 1 P pz - 6 0.188258 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.617040D+00 - MO Center= -9.1D-18, -3.5D-17, 9.3D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.778527 1 P pz 5 0.621308 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.617040D+00 - MO Center= -6.6D-17, 1.3D-16, 5.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.978103 1 P py 5 -0.162839 1 P px - - Vector 6 Occ=1.000000D+00 E=-5.450586D-01 - MO Center= -4.4D-16, -6.3D-16, 8.3D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.612959 1 P s 4 -0.421204 1 P s - 2 0.355805 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.314088D-01 - MO Center= 2.8D-17, 3.6D-16, 2.3D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.750687 1 P py 12 -0.298604 1 P py - 6 -0.259554 1 P py 10 0.216998 1 P pz - 8 0.197974 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.314088D-01 - MO Center= 1.6D-16, -2.5D-16, -1.1D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.661017 1 P px 10 -0.459507 1 P pz - 11 -0.262936 1 P px 5 -0.228550 1 P px - 13 0.182780 1 P pz 7 0.158877 1 P pz - - Vector 9 Occ=1.000000D+00 E=-2.314088D-01 - MO Center= -1.3D-16, -1.9D-16, -2.5D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.625762 1 P pz 8 0.416744 1 P px - 9 -0.290791 1 P py 13 -0.248912 1 P pz - 7 -0.216360 1 P pz 11 -0.165770 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.112685D-01 - MO Center= -1.3D-15, 4.7D-15, 3.3D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.195679 1 P py 9 1.041178 1 P py - 11 -0.354275 1 P px 8 -0.308497 1 P px - 6 -0.251273 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.112685D-01 - MO Center= -9.2D-16, -3.5D-16, 2.9D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.123951 1 P px 8 0.978718 1 P px - 13 -0.408834 1 P pz 12 0.366579 1 P py - 10 -0.356006 1 P pz 9 0.319211 1 P py - 5 -0.236199 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.112685D-01 - MO Center= 1.2D-15, 4.1D-17, 3.6D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.178140 1 P pz 10 1.025905 1 P pz - 11 0.419540 1 P px 8 0.365329 1 P px - 7 -0.247587 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.464658D-01 - MO Center= 9.2D-16, -4.5D-15, -4.6D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.844090 1 P s 3 1.506862 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.595413D-01 - MO Center= -1.6D-16, -4.6D-16, -1.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.995508 1 P dyy 19 -0.531956 1 P dzz - 14 -0.463552 1 P dxx - - Vector 15 Occ=0.000000D+00 E= 5.595413D-01 - MO Center= -1.4D-17, 1.1D-16, -4.6D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.722816 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 5.595413D-01 - MO Center= -1.2D-16, 7.1D-16, 5.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.399235 1 P dxy 16 0.990085 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 5.595413D-01 - MO Center= 2.6D-16, 7.9D-17, -1.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.397468 1 P dxz 15 -1.009337 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 5.595413D-01 - MO Center= 2.9D-16, 4.7D-17, 2.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.880235 1 P dxx 19 -0.827765 1 P dzz - 16 0.226324 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.147130D+00 - MO Center= 9.0D-17, 9.5D-18, -1.7D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.887100 1 P s 14 2.590158 1 P dxx - 17 2.590158 1 P dyy 19 2.590158 1 P dzz - 2 0.629884 1 P s 1 0.203385 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.633441D+01 - MO Center= 1.0D-18, -1.3D-18, 1.5D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996672 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.389475D+00 - MO Center= -5.9D-17, -7.0D-17, -1.3D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044997 1 P s 1 0.298907 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.603133D+00 - MO Center= 3.8D-17, -3.9D-17, 1.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.890803 1 P px 7 -0.339165 1 P pz - 6 -0.292422 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.603133D+00 - MO Center= 2.4D-17, 3.4D-17, 1.3D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.804880 1 P py 5 0.420811 1 P px - 7 0.411290 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.603133D+00 - MO Center= 3.9D-18, -6.1D-18, 1.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.842544 1 P pz 6 -0.510618 1 P py - 5 0.153171 1 P px - - Vector 6 Occ=1.000000D+00 E=-4.237377D-01 - MO Center= -3.9D-16, 1.3D-16, 9.9D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.608577 1 P s 4 -0.521400 1 P s - 2 0.359664 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.360360D-01 - MO Center= -2.7D-17, -2.2D-17, -5.0D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.570059 1 P px 11 -0.442182 1 P px - 9 -0.267385 1 P py 5 -0.210421 1 P px - 12 0.207405 1 P py - - Vector 8 Occ=0.000000D+00 E=-1.360360D-01 - MO Center= 2.2D-17, -1.6D-16, 1.6D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.567689 1 P py 12 -0.440344 1 P py - 8 0.284707 1 P px 11 -0.220841 1 P px - 6 -0.209547 1 P py - - Vector 9 Occ=0.000000D+00 E=-1.360360D-01 - MO Center= -8.1D-17, 3.9D-18, 1.3D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.623570 1 P pz 13 -0.483690 1 P pz - 7 -0.230174 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.492616D-01 - MO Center= 5.0D-15, -8.2D-16, -4.7D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.167829 1 P px 11 1.165744 1 P px - 5 -0.292634 1 P px 9 -0.225737 1 P py - 12 -0.225334 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.492616D-01 - MO Center= 1.0D-16, 7.2D-16, -3.2D-17, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.170629 1 P py 12 1.168538 1 P py - 6 -0.293336 1 P py 8 0.230268 1 P px - 11 0.229857 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.492616D-01 - MO Center= -8.0D-16, 4.6D-16, -8.9D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.188589 1 P pz 13 1.186466 1 P pz - 7 -0.297836 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.711691D-01 - MO Center= -4.5D-15, -4.0D-17, 9.1D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.818362 1 P s 3 1.525260 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.034935D-01 - MO Center= -6.6D-17, 2.1D-16, -8.2D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.448106 1 P dyz 17 0.477831 1 P dyy - 14 -0.401406 1 P dxx 15 -0.334427 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 7.034935D-01 - MO Center= 1.8D-16, 3.1D-17, -1.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.676100 1 P dxz 15 -0.280000 1 P dxy - 18 -0.232698 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 7.034935D-01 - MO Center= 1.6D-17, -7.9D-17, -1.0D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.763802 1 P dxy 14 0.697714 1 P dxx - 17 -0.698153 1 P dyy 18 0.668826 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 7.034935D-01 - MO Center= 1.9D-16, -1.1D-16, 5.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.478389 1 P dxy 18 0.632992 1 P dyz - 16 0.406275 1 P dxz 17 -0.284809 1 P dyy - 14 0.178742 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 7.034935D-01 - MO Center= -1.3D-16, 4.8D-17, -1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.989410 1 P dzz 14 -0.560669 1 P dxx - 17 -0.428741 1 P dyy 15 -0.201823 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.210343D+00 - MO Center= 4.1D-17, 4.3D-17, -4.3D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.882854 1 P s 14 2.589940 1 P dxx - 17 2.589940 1 P dyy 19 2.589940 1 P dzz - 2 0.626304 1 P s 1 0.202706 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 8 7 9 11 - overlap 1.000 1.000 0.837 0.743 0.764 0.998 0.960 0.849 0.876 0.876 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 12 13 16 14 17 15 18 19 - overlap 0.843 0.952 0.999 0.708 0.831 0.831 0.863 0.863 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7532 (Exact = 3.7500) - - - Task times cpu: 2.5s wall: 2.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH120 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 231.1 - Time prior to 1st pass: 231.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.2471869098 -3.41D+02 3.20D-02 4.87D-02 231.6 - 1.01D-02 2.56D-02 - d= 0,ls=0.0,diis 2 -341.2713094032 -2.41D-02 1.09D-02 6.25D-03 232.0 - 9.40D-03 5.09D-03 - d= 0,ls=0.0,diis 3 -341.2756350096 -4.33D-03 2.37D-03 5.54D-04 232.5 - 1.85D-03 4.39D-04 - d= 0,ls=0.0,diis 4 -341.2760075339 -3.73D-04 1.51D-05 3.22D-08 233.0 - 3.26D-05 7.38D-08 - d= 0,ls=0.0,diis 5 -341.2760075603 -2.64D-08 3.87D-06 1.08D-09 233.5 - 2.52D-06 6.17D-10 - - - Total DFT energy = -341.276007560337 - One electron energy = -471.704637670226 - Coulomb energy = 153.648684271347 - Exchange-Corr. energy = -23.220054161458 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999991356 - - Total iterative time = 2.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.633732D+01 - MO Center= -1.9D-18, -8.8D-19, -5.5D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996609 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.393527D+00 - MO Center= -5.6D-17, 1.2D-17, -1.8D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044929 1 P s 1 0.299013 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.616867D+00 - MO Center= 8.4D-18, -2.8D-17, 2.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.875992 1 P pz 6 0.427488 1 P py - 5 0.206279 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.616867D+00 - MO Center= -2.7D-17, 1.2D-17, 2.7D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.713963 1 P py 5 0.512665 1 P px - 7 -0.469139 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.616867D+00 - MO Center= 6.0D-17, -1.6D-17, -1.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.829026 1 P px 6 -0.547878 1 P py - - Vector 6 Occ=1.000000D+00 E=-5.496078D-01 - MO Center= -4.8D-16, -1.2D-16, -3.3D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.613228 1 P s 4 -0.417340 1 P s - 2 0.355831 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.354106D-01 - MO Center= 3.3D-16, 1.3D-16, 4.8D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.715871 1 P px 10 0.279978 1 P pz - 11 -0.280838 1 P px 9 0.252134 1 P py - 5 -0.247366 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.354106D-01 - MO Center= 1.3D-16, -2.6D-16, -2.6D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.601845 1 P py 10 0.396759 1 P pz - 8 -0.367146 1 P px 12 -0.236105 1 P py - 6 -0.207965 1 P py 13 -0.155649 1 P pz - - Vector 9 Occ=1.000000D+00 E=-2.354106D-01 - MO Center= -4.1D-17, -3.0D-16, 1.1D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.647013 1 P pz 9 -0.478165 1 P py - 13 -0.253824 1 P pz 7 -0.223572 1 P pz - 12 0.187585 1 P py 6 0.165228 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.053202D-01 - MO Center= -9.8D-16, -5.1D-15, 6.3D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.216662 1 P py 9 1.056676 1 P py - 11 0.267481 1 P px 6 -0.254887 1 P py - 8 0.232308 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.053202D-01 - MO Center= -3.2D-16, -7.3D-16, -8.1D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.245287 1 P pz 10 1.081536 1 P pz - 7 -0.260884 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.053202D-01 - MO Center= 4.5D-15, -1.1D-15, -2.6D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.221441 1 P px 8 1.060826 1 P px - 12 -0.271839 1 P py 5 -0.255888 1 P px - 9 -0.236093 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.452722D-01 - MO Center= -3.1D-15, 6.7D-15, 7.2D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.844964 1 P s 3 1.506456 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.538938D-01 - MO Center= -4.9D-17, -4.6D-17, 1.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.822648 1 P dxz 19 -0.762931 1 P dzz - 17 0.668143 1 P dyy 15 0.463259 1 P dxy - 18 0.183612 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 5.538938D-01 - MO Center= 1.8D-16, 7.1D-16, 9.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.094119 1 P dyz 16 0.899013 1 P dxz - 15 0.542500 1 P dxy 17 -0.427036 1 P dyy - 19 0.409280 1 P dzz - - Vector 16 Occ=0.000000D+00 E= 5.538938D-01 - MO Center= -1.7D-16, 2.9D-16, 6.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.318635 1 P dyz 16 -0.955856 1 P dxz - 15 -0.334548 1 P dxy 19 -0.256496 1 P dzz - 17 0.226033 1 P dyy - - Vector 17 Occ=0.000000D+00 E= 5.538938D-01 - MO Center= 9.1D-17, 9.8D-17, -4.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.538678 1 P dxy 16 -0.774781 1 P dxz - 18 -0.159299 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 5.538938D-01 - MO Center= 4.0D-16, 1.6D-16, -2.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.994007 1 P dxx 17 -0.564315 1 P dyy - 19 -0.429692 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.144865D+00 - MO Center= 6.2D-17, 9.5D-18, 6.8D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.887189 1 P s 14 2.590167 1 P dxx - 17 2.590167 1 P dyy 19 2.590167 1 P dzz - 2 0.630238 1 P s 1 0.203499 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.632554D+01 - MO Center= -6.1D-19, -3.6D-18, -2.1D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996649 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.388481D+00 - MO Center= -4.9D-17, -1.3D-16, -1.6D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044356 1 P s 1 0.298735 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.604303D+00 - MO Center= 4.0D-17, 2.3D-17, -2.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.956159 1 P px 7 -0.267595 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.604303D+00 - MO Center= 1.2D-17, 7.0D-17, 5.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.711425 1 P py 7 0.686558 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.604303D+00 - MO Center= -6.6D-17, 2.3D-17, -4.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.692620 1 P py 7 -0.671263 1 P pz - 5 -0.251489 1 P px - - Vector 6 Occ=1.000000D+00 E=-4.237808D-01 - MO Center= -3.8D-16, -4.6D-16, -2.1D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.628001 1 P s 4 -0.537159 1 P s - 2 0.363134 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.392817D-01 - MO Center= 1.0D-16, -5.5D-17, 6.2D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.609639 1 P px 11 -0.511087 1 P px - 5 -0.228006 1 P px - - Vector 8 Occ=0.000000D+00 E=-1.392817D-01 - MO Center= -4.4D-17, 9.0D-17, -1.1D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.554054 1 P py 12 -0.464488 1 P py - 10 0.263997 1 P pz 13 -0.221320 1 P pz - 6 -0.207218 1 P py - - Vector 9 Occ=0.000000D+00 E=-1.392817D-01 - MO Center= -1.0D-16, 1.4D-16, -4.1D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.551119 1 P pz 13 -0.462027 1 P pz - 9 -0.272965 1 P py 12 0.228838 1 P py - 7 -0.206120 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.471597D-01 - MO Center= -2.5D-15, 2.4D-14, 1.2D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.197571 1 P py 12 1.174745 1 P py - 6 -0.301983 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.471597D-01 - MO Center= 1.5D-14, 1.7D-15, -8.9D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.197769 1 P px 11 1.174939 1 P px - 5 -0.302032 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.471597D-01 - MO Center= 2.1D-15, -2.1D-15, 4.0D-14, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.202368 1 P pz 13 1.179451 1 P pz - 7 -0.303192 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.499214D-01 - MO Center= -1.5D-14, -2.3D-14, -4.0D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.813773 1 P s 3 1.535780 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.097347D-01 - MO Center= 4.0D-17, -5.7D-17, 1.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.643504 1 P dxz 15 -0.532156 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 7.097347D-01 - MO Center= -5.7D-17, 2.1D-16, 8.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.687681 1 P dyz 15 -0.268136 1 P dxy - 16 -0.207170 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 7.097347D-01 - MO Center= 6.3D-17, 1.4D-16, 5.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.611255 1 P dxy 16 0.498916 1 P dxz - 18 0.338044 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 7.097347D-01 - MO Center= -5.2D-17, -5.9D-17, -4.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.915764 1 P dyy 14 -0.783483 1 P dxx - 15 -0.187095 1 P dxy 18 0.154931 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 7.097347D-01 - MO Center= -2.4D-16, 5.1D-17, 5.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.988893 1 P dzz 14 -0.601782 1 P dxx - 17 -0.387110 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.207172D+00 - MO Center= 2.2D-17, 2.7D-17, -7.4D-18, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.878115 1 P s 14 2.589951 1 P dxx - 17 2.589951 1 P dyy 19 2.589951 1 P dzz - 2 0.624907 1 P s 1 0.202383 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 8 9 10 - overlap 1.000 1.000 0.938 0.685 0.730 0.998 0.935 0.922 0.971 0.926 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 11 13 18 16 15 14 17 19 - overlap 0.977 0.936 0.998 0.752 0.564 0.829 0.703 0.822 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7546 (Exact = 3.7500) - - - Task times cpu: 2.5s wall: 2.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH147 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 233.6 - Time prior to 1st pass: 233.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.2172933905 -3.41D+02 3.17D-02 4.88D-02 234.1 - 9.14D-03 2.42D-02 - d= 0,ls=0.0,diis 2 -341.2410003567 -2.37D-02 1.06D-02 6.04D-03 234.6 - 9.25D-03 5.03D-03 - d= 0,ls=0.0,diis 3 -341.2452649923 -4.26D-03 2.27D-03 5.11D-04 235.1 - 1.72D-03 4.07D-04 - d= 0,ls=0.0,diis 4 -341.2455986632 -3.34D-04 2.36D-05 4.45D-08 235.5 - 1.95D-05 4.98D-08 - d= 0,ls=0.0,diis 5 -341.2455986807 -1.75D-08 4.99D-06 2.02D-09 236.0 - 4.34D-06 1.59D-09 - - - Total DFT energy = -341.245598680704 - One electron energy = -471.703759060037 - Coulomb energy = 153.647253130377 - Exchange-Corr. energy = -23.189092751044 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999991348 - - Total iterative time = 2.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.632371D+01 - MO Center= -1.7D-18, 2.2D-18, 8.1D-20, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996596 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.392390D+00 - MO Center= 2.3D-17, 1.7D-17, -1.0D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044919 1 P s 1 0.299040 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.615346D+00 - MO Center= -2.0D-17, -2.0D-17, 1.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.924067 1 P px 7 -0.362733 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.615346D+00 - MO Center= -8.9D-18, -4.5D-17, 7.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.849614 1 P pz 6 -0.429255 1 P py - 5 0.294177 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.615346D+00 - MO Center= -2.1D-17, -1.3D-17, -1.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.895106 1 P py 7 0.373128 1 P pz - 5 0.228481 1 P px - - Vector 6 Occ=1.000000D+00 E=-5.496060D-01 - MO Center= -6.1D-16, -3.8D-16, -3.5D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.608972 1 P s 4 -0.418812 1 P s - 2 0.355458 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.356028D-01 - MO Center= -1.1D-16, -7.3D-17, 2.8D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.803333 1 P pz 13 -0.315287 1 P pz - 7 -0.277615 1 P pz - - Vector 8 Occ=1.000000D+00 E=-2.356028D-01 - MO Center= 6.0D-16, -2.6D-16, -1.1D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.781605 1 P px 11 -0.306759 1 P px - 5 -0.270106 1 P px 9 -0.206651 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.356028D-01 - MO Center= -3.0D-17, 2.3D-16, -2.0D-18, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.777793 1 P py 12 -0.305264 1 P py - 6 -0.268789 1 P py 8 0.202623 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.069955D-01 - MO Center= -1.9D-16, -5.9D-16, -2.1D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.247577 1 P py 9 1.083615 1 P py - 6 -0.261403 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.069955D-01 - MO Center= 4.1D-16, 3.2D-17, 3.6D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.242220 1 P pz 10 1.078962 1 P pz - 7 -0.260280 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.069955D-01 - MO Center= -1.1D-14, -8.8D-16, 1.2D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.239201 1 P px 8 1.076340 1 P px - 5 -0.259648 1 P px 13 -0.150652 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.448887D-01 - MO Center= 1.0D-14, 1.1D-15, -5.0D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.844640 1 P s 3 1.502923 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.536250D-01 - MO Center= 4.2D-19, 3.7D-17, 4.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.703274 1 P dxz 18 -0.199614 1 P dyz - 15 0.182649 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 5.536250D-01 - MO Center= -9.7D-18, 4.0D-16, 1.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.613071 1 P dyz 15 -0.577636 1 P dxy - 16 0.250152 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 5.536250D-01 - MO Center= 5.9D-16, 3.6D-16, 1.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.620682 1 P dxy 18 0.597994 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 5.536250D-01 - MO Center= 2.9D-17, 9.6D-17, 1.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.945441 1 P dzz 17 -0.748505 1 P dyy - 14 -0.196936 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 5.536250D-01 - MO Center= 4.0D-17, 2.2D-16, 7.9D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.976600 1 P dxx 17 -0.661518 1 P dyy - 19 -0.315081 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.147046D+00 - MO Center= -1.7D-17, 8.4D-17, 6.7D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.888534 1 P s 14 2.590064 1 P dxx - 17 2.590064 1 P dyy 19 2.590064 1 P dzz - 2 0.630476 1 P s 1 0.203620 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.631202D+01 - MO Center= 3.3D-18, -4.3D-20, 1.5D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996636 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.386991D+00 - MO Center= -1.5D-16, -1.2D-16, -5.6D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044380 1 P s 1 0.298775 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.602536D+00 - MO Center= 1.9D-16, 1.0D-16, -1.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.908828 1 P px 6 0.406503 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.602536D+00 - MO Center= -5.9D-18, 4.3D-17, 6.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.925363 1 P pz 6 0.317361 1 P py - 5 -0.191135 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.602536D+00 - MO Center= -5.2D-17, -5.3D-17, 2.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.852985 1 P py 7 -0.367311 1 P pz - 5 -0.362002 1 P px - - Vector 6 Occ=1.000000D+00 E=-4.262152D-01 - MO Center= -5.1D-16, -3.5D-16, -2.9D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.621998 1 P s 4 -0.532133 1 P s - 2 0.362235 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.409480D-01 - MO Center= -5.7D-17, -4.7D-17, 1.8D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.592863 1 P pz 13 -0.490160 1 P pz - 7 -0.221290 1 P pz 9 0.180255 1 P py - - Vector 8 Occ=0.000000D+00 E=-1.409480D-01 - MO Center= 3.5D-16, -7.5D-17, -1.2D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.619003 1 P px 11 -0.511772 1 P px - 5 -0.231047 1 P px - - Vector 9 Occ=0.000000D+00 E=-1.409480D-01 - MO Center= 2.4D-17, 1.1D-16, -4.4D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.596328 1 P py 12 -0.493025 1 P py - 6 -0.222583 1 P py 10 -0.178193 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.429875D-01 - MO Center= -2.4D-16, 6.7D-16, 8.8D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.197554 1 P pz 13 1.178414 1 P pz - 7 -0.301743 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.429875D-01 - MO Center= -4.1D-16, -4.8D-15, 5.3D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.196424 1 P py 12 1.177303 1 P py - 6 -0.301459 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.429875D-01 - MO Center= -2.3D-14, 1.3D-15, -1.0D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.200855 1 P px 11 1.181663 1 P px - 5 -0.302575 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.540450D-01 - MO Center= 2.4D-14, 3.0D-15, -8.4D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.815249 1 P s 3 1.537644 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.054101D-01 - MO Center= 1.2D-16, -2.3D-16, -5.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.399835 1 P dxy 19 -0.549194 1 P dzz - 16 0.335129 1 P dxz 14 0.312114 1 P dxx - 17 0.237080 1 P dyy - - Vector 15 Occ=0.000000D+00 E= 7.054101D-01 - MO Center= 8.1D-17, -1.8D-17, 1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.696569 1 P dxz 15 -0.297167 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.054101D-01 - MO Center= -4.5D-17, 1.7D-16, 7.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.626872 1 P dyz 15 -0.438974 1 P dxy - 19 -0.226673 1 P dzz - - Vector 17 Occ=0.000000D+00 E= 7.054101D-01 - MO Center= -7.5D-18, 1.3D-16, 2.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.871355 1 P dxy 19 0.797687 1 P dzz - 18 0.567835 1 P dyz 14 -0.431610 1 P dxx - 17 -0.366077 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 7.054101D-01 - MO Center= 2.1D-16, 9.2D-17, -6.1D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.894447 1 P dyy 14 0.833992 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.208543D+00 - MO Center= -2.1D-17, -2.6D-17, 3.3D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.878264 1 P s 14 2.590079 1 P dxx - 17 2.590079 1 P dyy 19 2.590079 1 P dzz - 2 0.625461 1 P s 1 0.202484 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 3 6 7 8 9 11 - overlap 1.000 1.000 0.793 0.790 0.594 0.998 0.910 0.955 0.888 0.976 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 12 13 15 16 14 17 18 19 - overlap 0.974 0.967 0.998 0.959 0.965 0.770 0.730 0.924 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7541 (Exact = 3.7500) - - - Task times cpu: 2.5s wall: 2.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH407 (AD Boese, NC Handy, J.Chem.Phys. 114, 5497 (2001) doi:10.1063/1.1347371) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 236.1 - Time prior to 1st pass: 236.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.2306066578 -3.41D+02 3.19D-02 5.07D-02 236.6 - 5.70D-03 2.04D-02 - d= 0,ls=0.0,diis 2 -341.2554160772 -2.48D-02 9.98D-03 5.24D-03 237.1 - 8.74D-03 4.31D-03 - d= 0,ls=0.0,diis 3 -341.2588715616 -3.46D-03 2.17D-03 4.85D-04 237.6 - 2.24D-03 6.44D-04 - d= 0,ls=0.0,diis 4 -341.2592991703 -4.28D-04 5.94D-05 3.01D-07 238.1 - 8.45D-05 4.72D-07 - d= 0,ls=0.0,diis 5 -341.2592995131 -3.43D-07 2.86D-06 9.40D-10 238.6 - 4.42D-06 2.27D-09 - - - Total DFT energy = -341.259299513116 - One electron energy = -471.711811057950 - Coulomb energy = 153.657210120934 - Exchange-Corr. energy = -23.204698576100 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999991552 - - Total iterative time = 2.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.632706D+01 - MO Center= -1.1D-17, -6.5D-18, 2.8D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996566 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.393476D+00 - MO Center= -9.7D-17, -1.1D-17, -5.5D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044639 1 P s 1 0.299010 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.620727D+00 - MO Center= 2.1D-17, 1.8D-17, -1.9D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.795224 1 P px 7 -0.579378 1 P pz - 6 0.157057 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.620727D+00 - MO Center= -5.8D-18, 7.1D-17, 4.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.847014 1 P py 7 0.489364 1 P pz - 5 0.189251 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.620727D+00 - MO Center= 5.9D-17, -8.6D-17, 4.7D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.646197 1 P pz 5 0.569675 1 P px - 6 -0.500626 1 P py - - Vector 6 Occ=1.000000D+00 E=-5.523080D-01 - MO Center= -4.0D-17, -4.1D-16, -4.7D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.604426 1 P s 4 -0.419219 1 P s - 2 0.355181 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.385244D-01 - MO Center= 5.1D-17, -4.1D-17, -9.1D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.793354 1 P px 11 -0.306656 1 P px - 5 -0.273764 1 P px 9 0.172576 1 P py - - Vector 8 Occ=1.000000D+00 E=-2.385244D-01 - MO Center= -1.7D-16, 2.8D-16, -4.0D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.776109 1 P py 12 -0.299991 1 P py - 6 -0.267813 1 P py 10 0.171452 1 P pz - 8 -0.166149 1 P px - - Vector 9 Occ=1.000000D+00 E=-2.385244D-01 - MO Center= -1.8D-16, -8.1D-17, 2.5D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.793598 1 P pz 13 -0.306751 1 P pz - 7 -0.273848 1 P pz 9 -0.164981 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.093861D-01 - MO Center= 6.4D-15, 1.6D-15, -7.6D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.950109 1 P pz 10 0.822877 1 P pz - 11 -0.789280 1 P px 8 -0.683585 1 P px - 12 -0.208387 1 P py 7 -0.198270 1 P pz - 9 -0.180482 1 P py 5 0.164708 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.093861D-01 - MO Center= 4.5D-15, -4.7D-16, 3.4D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.970948 1 P px 8 0.840926 1 P px - 13 0.785639 1 P pz 10 0.680432 1 P pz - 5 -0.202619 1 P px 7 -0.163948 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.093861D-01 - MO Center= 1.7D-16, -3.6D-15, -6.5D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.231480 1 P py 9 1.066570 1 P py - 6 -0.256987 1 P py 13 0.221719 1 P pz - 10 0.192028 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.416611D-01 - MO Center= -1.1D-14, 2.0D-15, 4.6D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.844564 1 P s 3 1.495095 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.496896D-01 - MO Center= 2.0D-16, 2.3D-16, 3.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.577996 1 P dxy 18 0.677843 1 P dyz - 16 -0.183156 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 5.496896D-01 - MO Center= 5.6D-17, 3.3D-17, -1.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.554715 1 P dyz 15 -0.612361 1 P dxy - 16 0.454651 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 5.496896D-01 - MO Center= 1.0D-16, -2.2D-17, 2.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.659732 1 P dxz 18 -0.349779 1 P dyz - 15 0.347007 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 5.496896D-01 - MO Center= -1.7D-16, 2.3D-16, 6.6D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.997112 1 P dyy 14 -0.534668 1 P dxx - 19 -0.462444 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 5.496896D-01 - MO Center= -3.5D-16, 8.8D-18, -7.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.886449 1 P dzz 14 0.841375 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.141211D+00 - MO Center= 2.9D-17, 9.4D-17, -1.2D-16, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.891015 1 P s 14 2.589871 1 P dxx - 17 2.589871 1 P dyy 19 2.589871 1 P dzz - 2 0.631143 1 P s 1 0.203930 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.631440D+01 - MO Center= 4.5D-19, -2.1D-18, -1.0D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996602 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.386152D+00 - MO Center= 1.3D-17, -6.8D-17, 6.5D-18, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044775 1 P s 1 0.298985 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.606183D+00 - MO Center= -3.6D-17, -6.6D-18, 2.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.979402 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.606183D+00 - MO Center= -7.5D-18, 2.5D-17, 5.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.867601 1 P py 7 0.455980 1 P pz - 5 -0.183534 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.606183D+00 - MO Center= -4.0D-17, 4.8D-18, -4.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.878743 1 P pz 6 -0.469813 1 P py - - Vector 6 Occ=1.000000D+00 E=-4.215985D-01 - MO Center= 1.8D-16, -7.0D-17, -1.1D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.579969 1 P s 4 -0.538499 1 P s - 2 0.357623 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.464802D-01 - MO Center= -5.3D-16, 8.2D-17, -1.7D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 -0.587603 1 P px 8 0.544961 1 P px - 5 -0.211971 1 P px - - Vector 8 Occ=0.000000D+00 E=-1.464802D-01 - MO Center= 3.0D-16, -7.6D-18, 4.6D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -0.588134 1 P py 9 0.545454 1 P py - 6 -0.212163 1 P py - - Vector 9 Occ=0.000000D+00 E=-1.464802D-01 - MO Center= 3.3D-17, 3.6D-17, -1.5D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 -0.587848 1 P pz 10 0.545189 1 P pz - 7 -0.212060 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.036861D-01 - MO Center= -4.3D-15, -1.8D-16, -5.4D-17, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.236511 1 P px 11 1.145871 1 P px - 5 -0.315479 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.036861D-01 - MO Center= 7.8D-16, -1.2D-14, -5.1D-15, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.124598 1 P py 12 1.042161 1 P py - 10 0.514373 1 P pz 13 0.476667 1 P pz - 6 -0.286925 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.036861D-01 - MO Center= 1.9D-16, -9.5D-16, 2.2D-15, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.128366 1 P pz 13 1.045653 1 P pz - 9 -0.514542 1 P py 12 -0.476824 1 P py - 7 -0.287887 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.345710D-01 - MO Center= 3.6D-15, 1.4D-14, 3.5D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.813377 1 P s 3 1.510020 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.023100D-01 - MO Center= -8.4D-18, 1.5D-17, 9.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.725601 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 7.023100D-01 - MO Center= -4.4D-16, -3.4D-17, 1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.667306 1 P dxz 15 -0.464095 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.023100D-01 - MO Center= 2.8D-17, -2.2D-16, -6.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.661394 1 P dxy 16 0.464810 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 7.023100D-01 - MO Center= -2.8D-16, -1.3D-16, 4.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.940581 1 P dxx 17 -0.763000 1 P dyy - 19 -0.177582 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 7.023100D-01 - MO Center= -1.2D-16, -1.5D-17, -1.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.983015 1 P dzz 17 -0.646372 1 P dyy - 14 -0.336644 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.209476D+00 - MO Center= -1.9D-17, -4.7D-17, -9.6D-18, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.889686 1 P s 14 2.589477 1 P dxx - 17 2.589477 1 P dyy 19 2.589477 1 P dzz - 2 0.627705 1 P s 1 0.203380 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 12 - overlap 1.000 1.000 0.737 0.929 0.787 0.998 0.959 0.942 0.958 0.730 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 11 13 16 14 15 17 18 19 - overlap 0.758 0.943 0.998 0.878 0.926 0.874 0.788 0.790 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7544 (Exact = 3.7500) - - - Task times cpu: 2.5s wall: 2.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH407P (AD Boese, A Chandra, JML Martin, D Marx, J.Chem.Phys. 119, 5965 (2003) doi:10.1063/1.1599338) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 238.7 - Time prior to 1st pass: 238.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.2335097277 -3.41D+02 3.22D-02 5.00D-02 239.2 - 6.22D-03 1.92D-02 - d= 0,ls=0.0,diis 2 -341.2606628174 -2.72D-02 9.53D-03 4.73D-03 239.7 - 8.06D-03 3.76D-03 - d= 0,ls=0.0,diis 3 -341.2635301737 -2.87D-03 2.14D-03 4.56D-04 240.1 - 2.36D-03 6.63D-04 - d= 0,ls=0.0,diis 4 -341.2639544985 -4.24D-04 9.93D-05 1.08D-06 240.6 - 2.21D-04 3.28D-06 - d= 0,ls=0.0,diis 5 -341.2639566439 -2.15D-06 7.32D-06 8.32D-09 241.1 - 2.35D-05 7.33D-08 - d= 0,ls=0.0,diis 6 -341.2639566711 -2.72D-08 6.67D-07 3.05D-11 241.6 - 5.88D-07 3.21D-11 - - - Total DFT energy = -341.263956671090 - One electron energy = -471.712054483537 - Coulomb energy = 153.660561861791 - Exchange-Corr. energy = -23.212464049344 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999991764 - - Total iterative time = 2.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.632955D+01 - MO Center= -4.5D-18, -4.3D-18, 3.2D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996594 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.394154D+00 - MO Center= -5.4D-17, -1.2D-16, -2.9D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.045239 1 P s 1 0.299152 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.617595D+00 - MO Center= 7.2D-17, 1.9D-17, 7.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.785463 1 P px 7 0.471563 1 P pz - 6 0.392020 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.617595D+00 - MO Center= -6.2D-17, 5.2D-17, 5.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.877669 1 P pz 5 -0.431026 1 P px - 6 -0.192136 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.617595D+00 - MO Center= -7.9D-17, 1.5D-16, -9.7D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.895772 1 P py 5 -0.436197 1 P px - - Vector 6 Occ=1.000000D+00 E=-5.499263D-01 - MO Center= -3.9D-16, -3.7D-16, -1.4D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.598714 1 P s 4 -0.416850 1 P s - 2 0.353925 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.354308D-01 - MO Center= -2.6D-17, -5.0D-17, -7.8D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.780567 1 P py 12 -0.297157 1 P py - 6 -0.268780 1 P py 8 -0.216790 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.354308D-01 - MO Center= 6.9D-16, 2.6D-16, 2.0D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.741390 1 P px 11 -0.282242 1 P px - 5 -0.255290 1 P px 10 0.244754 1 P pz - 9 0.234105 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.354308D-01 - MO Center= -2.3D-17, -2.1D-16, 2.1D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.772256 1 P pz 13 -0.293993 1 P pz - 7 -0.265918 1 P pz 8 -0.260215 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.131863D-01 - MO Center= -3.1D-15, -3.5D-15, 3.7D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.934119 1 P py 11 0.828183 1 P px - 9 0.806732 1 P py 8 0.715243 1 P px - 6 -0.194024 1 P py 5 -0.172020 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.131863D-01 - MO Center= 4.7D-15, -4.8D-15, -3.0D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.819614 1 P px 12 -0.790312 1 P py - 8 0.707842 1 P px 9 -0.682536 1 P py - 13 -0.524368 1 P pz 10 -0.452859 1 P pz - 5 -0.170241 1 P px 6 0.164154 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.131863D-01 - MO Center= -2.5D-15, 1.4D-15, -6.0D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.132918 1 P pz 10 0.978421 1 P pz - 11 0.462242 1 P px 8 0.399206 1 P px - 12 -0.272305 1 P py 7 -0.235317 1 P pz - 9 -0.235171 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.492461D-01 - MO Center= 7.9D-16, 6.3D-15, 8.5D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.845101 1 P s 3 1.491933 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.514756D-01 - MO Center= -6.0D-17, 5.3D-16, 1.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.710853 1 P dyz 15 -0.222721 1 P dxy - 16 -0.150018 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 5.514756D-01 - MO Center= -2.4D-17, 2.9D-16, 7.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.620318 1 P dxy 16 0.545916 1 P dxz - 18 0.257871 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 5.514756D-01 - MO Center= 3.9D-16, 1.3D-16, -1.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.881700 1 P dxx 16 0.793068 1 P dxz - 17 -0.464340 1 P dyy 19 -0.417360 1 P dzz - 15 -0.183250 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 5.514756D-01 - MO Center= 1.6D-16, 2.2D-16, -2.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.844453 1 P dxz 17 0.830579 1 P dyy - 19 -0.579384 1 P dzz 15 -0.331020 1 P dxy - 14 -0.251195 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 5.514756D-01 - MO Center= -9.6D-17, 3.0D-17, -1.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.156465 1 P dxz 19 0.699794 1 P dzz - 15 -0.426393 1 P dxy 14 -0.395332 1 P dxx - 17 -0.304462 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.147004D+00 - MO Center= -8.0D-17, -8.1D-17, -1.1D-16, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.892357 1 P s 14 2.589756 1 P dxx - 17 2.589756 1 P dyy 19 2.589756 1 P dzz - 2 0.630938 1 P s 1 0.203841 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.631689D+01 - MO Center= 1.2D-18, -2.6D-18, 3.4D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996632 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.388886D+00 - MO Center= -3.6D-17, -5.7D-17, -2.6D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.045274 1 P s 1 0.299091 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.604489D+00 - MO Center= -1.7D-17, -9.4D-17, 6.7D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.787942 1 P py 7 -0.579696 1 P pz - 5 -0.194243 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.604489D+00 - MO Center= -3.5D-17, 2.7D-17, -1.4D-19, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.765678 1 P pz 5 -0.451792 1 P px - 6 0.451941 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.604489D+00 - MO Center= 5.2D-17, 2.9D-17, 5.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.867631 1 P px 6 0.411736 1 P py - 7 0.268923 1 P pz - - Vector 6 Occ=1.000000D+00 E=-4.171894D-01 - MO Center= -7.0D-17, -4.6D-17, 1.5D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.561731 1 P s 4 -0.558907 1 P s - 2 0.356205 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.470048D-01 - MO Center= -1.4D-17, -7.2D-17, 1.1D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.577369 1 P py 9 -0.495676 1 P py - 6 0.195448 1 P py 13 0.187964 1 P pz - 10 -0.161369 1 P pz - - Vector 8 Occ=0.000000D+00 E=-1.470048D-01 - MO Center= -4.1D-17, -8.8D-18, -9.1D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.584078 1 P px 8 -0.501437 1 P px - 5 0.197720 1 P px - - Vector 9 Occ=0.000000D+00 E=-1.470048D-01 - MO Center= -2.3D-16, 4.8D-17, -2.0D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.562049 1 P pz 10 -0.482524 1 P pz - 7 0.190262 1 P pz 12 -0.167630 1 P py - 11 0.165943 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.076240D-01 - MO Center= -9.4D-15, -2.4D-15, 7.1D-16, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.206296 1 P px 11 1.098625 1 P px - 9 0.312784 1 P py 5 -0.308750 1 P px - 12 0.284865 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.076240D-01 - MO Center= -1.3D-16, -1.3D-15, -6.4D-15, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.225696 1 P pz 13 1.116292 1 P pz - 7 -0.313715 1 P pz 9 0.242697 1 P py - 12 0.221034 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.076240D-01 - MO Center= 1.6D-15, -6.4D-15, 1.2D-15, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.185677 1 P py 12 1.079846 1 P py - 8 -0.325700 1 P px 6 -0.303472 1 P py - 11 -0.296628 1 P px 10 -0.225067 1 P pz - 13 -0.204978 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.254848D-01 - MO Center= 7.6D-15, 1.0D-14, 4.4D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.807178 1 P s 3 1.495516 1 P s - 14 -0.153949 1 P dxx 17 -0.153949 1 P dyy - 19 -0.153949 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 7.091018D-01 - MO Center= -1.1D-16, -1.9D-16, 2.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.515522 1 P dyz 16 0.820672 1 P dxz - 15 -0.153088 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 7.091018D-01 - MO Center= 1.5D-16, -5.4D-17, 1.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.323812 1 P dxz 18 -0.798086 1 P dyz - 15 -0.779934 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.091018D-01 - MO Center= 3.2D-19, -8.3D-17, -3.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.524367 1 P dxy 16 0.754636 1 P dxz - 18 -0.246025 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 7.091018D-01 - MO Center= -2.6D-16, 1.2D-16, 1.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.959152 1 P dzz 14 -0.722600 1 P dxx - 17 -0.236553 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 7.091018D-01 - MO Center= 3.8D-17, -4.6D-16, -1.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.963567 1 P dyy 14 -0.684028 1 P dxx - 19 -0.279539 1 P dzz 15 -0.210721 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.213829D+00 - MO Center= 1.2D-19, -7.3D-17, -1.1D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.895120 1 P s 14 2.588937 1 P dxx - 17 2.588937 1 P dyy 19 2.588937 1 P dzz - 2 0.627530 1 P s 1 0.203516 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 8 9 10 - overlap 1.000 1.000 0.976 0.785 0.806 0.997 0.869 0.823 0.757 0.806 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 11 13 14 16 17 18 17 19 - overlap 0.672 0.828 0.997 0.834 0.946 0.633 0.770 0.665 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7562 (Exact = 3.7500) - - - Task times cpu: 3.0s wall: 3.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTHP14 (G Menconi, PJ Wilson, DJ Tozer, J.Chem.Phys. 114, 3958 (2001) doi:10.1063/1.1342776) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 241.7 - Time prior to 1st pass: 241.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1626542977 -3.41D+02 3.08D-02 6.15D-02 242.2 - 1.20D-02 4.05D-02 - d= 0,ls=0.0,diis 2 -341.1834763758 -2.08D-02 1.26D-02 7.30D-03 242.7 - 9.57D-03 4.93D-03 - d= 0,ls=0.0,diis 3 -341.1885575559 -5.08D-03 3.08D-03 9.28D-04 243.2 - 1.93D-03 6.08D-04 - d= 0,ls=0.0,diis 4 -341.1890848683 -5.27D-04 9.84D-05 4.79D-07 243.7 - 6.53D-05 2.85D-07 - d= 0,ls=0.0,diis 5 -341.1890853692 -5.01D-07 2.16D-06 1.44D-09 244.1 - 1.12D-05 5.88D-09 - d= 0,ls=0.0,diis 6 -341.1890853731 -3.92D-09 4.13D-08 8.71D-13 244.6 - 2.38D-07 2.95D-12 - - - Total DFT energy = -341.189085373074 - One electron energy = -471.623436018899 - Coulomb energy = 153.550129095229 - Exchange-Corr. energy = -23.115778449404 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990626 - - Total iterative time = 2.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.621702D+01 - MO Center= -2.8D-18, 1.1D-18, 2.2D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996421 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.383825D+00 - MO Center= 5.1D-17, 7.7D-18, -2.1D-16, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.042114 1 P s 1 0.298479 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.614898D+00 - MO Center= 1.7D-17, 1.8D-19, 5.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.873873 1 P py 7 -0.390580 1 P pz - 5 -0.272669 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.614898D+00 - MO Center= -8.8D-17, -1.5D-17, -2.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.944442 1 P px 7 -0.257563 1 P pz - 6 0.179569 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.614898D+00 - MO Center= 6.2D-17, 8.8D-17, 1.7D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.878444 1 P pz 6 0.441198 1 P py - 5 0.155678 1 P px - - Vector 6 Occ=1.000000D+00 E=-5.802837D-01 - MO Center= -4.8D-16, -2.0D-16, 3.6D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.610029 1 P s 4 -0.426033 1 P s - 2 0.358523 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.682298D-01 - MO Center= 1.3D-16, 1.3D-16, 1.1D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.781541 1 P px 11 -0.322396 1 P px - 5 -0.273189 1 P px 10 -0.150547 1 P pz - - Vector 8 Occ=1.000000D+00 E=-2.682298D-01 - MO Center= 7.6D-17, -6.0D-17, 1.2D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.716283 1 P py 10 0.330974 1 P pz - 12 -0.295476 1 P py 6 -0.250378 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.682298D-01 - MO Center= -1.3D-16, -5.2D-17, 1.2D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.710864 1 P pz 9 -0.347000 1 P py - 13 -0.293241 1 P pz 7 -0.248484 1 P pz - - Vector 10 Occ=0.000000D+00 E= 1.687215D-01 - MO Center= -1.5D-15, -9.7D-17, -1.5D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.242262 1 P pz 10 1.089255 1 P pz - 7 -0.265312 1 P pz - - Vector 11 Occ=0.000000D+00 E= 1.687215D-01 - MO Center= 5.5D-15, 8.7D-15, -2.6D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.045201 1 P py 9 0.916465 1 P py - 11 0.679687 1 P px 8 0.595971 1 P px - 6 -0.223225 1 P py - - Vector 12 Occ=0.000000D+00 E= 1.687215D-01 - MO Center= 9.0D-15, -5.9D-15, -8.7D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.039827 1 P px 8 0.911753 1 P px - 12 -0.683131 1 P py 9 -0.598991 1 P py - 5 -0.222077 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.049152D-01 - MO Center= -1.3D-14, -2.8D-15, 1.6D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.842984 1 P s 3 1.507905 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.215856D-01 - MO Center= 4.9D-17, 1.8D-17, -5.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.609398 1 P dxz 18 0.483753 1 P dyz - 15 0.417186 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 5.215856D-01 - MO Center= 1.2D-16, 2.5D-16, -4.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.586754 1 P dyz 15 -0.616051 1 P dxy - 16 -0.318001 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 5.215856D-01 - MO Center= 1.5D-16, 5.0D-16, -1.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.563689 1 P dxy 16 -0.555009 1 P dxz - 18 0.494742 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 5.215856D-01 - MO Center= -7.0D-17, -5.5D-17, -5.1D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.996712 1 P dyy 19 -0.561755 1 P dzz - 14 -0.434957 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 5.215856D-01 - MO Center= -7.1D-17, 6.4D-18, 1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.899771 1 P dxx 19 -0.827192 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.106612D+00 - MO Center= -5.5D-17, 3.3D-17, -1.4D-16, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.887306 1 P s 14 2.590217 1 P dxx - 17 2.590217 1 P dyy 19 2.590217 1 P dzz - 2 0.633090 1 P s 1 0.204575 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.620496D+01 - MO Center= -1.1D-19, -2.3D-18, -1.1D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996455 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.373771D+00 - MO Center= -1.4D-16, -2.0D-16, 6.9D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.042048 1 P s 1 0.298386 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.598944D+00 - MO Center= 1.5D-16, 6.2D-17, 2.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.877061 1 P px 6 0.381731 1 P py - 7 0.277431 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.598944D+00 - MO Center= 6.9D-17, -7.8D-18, -1.3D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.954762 1 P pz 5 -0.278080 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.598944D+00 - MO Center= -7.4D-17, 8.1D-17, 4.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.918249 1 P py 5 -0.381258 1 P px - - Vector 6 Occ=1.000000D+00 E=-4.375141D-01 - MO Center= -3.5D-16, -3.0D-16, 1.5D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.670599 1 P s 4 -0.473209 1 P s - 2 0.366390 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.395284D-01 - MO Center= 3.4D-16, 5.1D-17, 9.5D-18, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.680203 1 P px 11 -0.441127 1 P px - 5 -0.247211 1 P px - - Vector 8 Occ=0.000000D+00 E=-1.395284D-01 - MO Center= 2.1D-16, -1.1D-16, -4.3D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.680062 1 P pz 13 -0.441036 1 P pz - 7 -0.247160 1 P pz - - Vector 9 Occ=0.000000D+00 E=-1.395284D-01 - MO Center= 2.5D-17, 5.3D-16, 7.8D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.679159 1 P py 12 -0.440450 1 P py - 6 -0.246832 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.417459D-01 - MO Center= 3.0D-16, -1.7D-16, -2.6D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.201552 1 P pz 10 1.156863 1 P pz - 7 -0.288794 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.417459D-01 - MO Center= -5.3D-15, -6.0D-15, -2.2D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.894650 1 P py 9 0.861376 1 P py - 11 0.815412 1 P px 8 0.785084 1 P px - 6 -0.215030 1 P py 5 -0.195985 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.417459D-01 - MO Center= 4.3D-15, -3.9D-15, 6.4D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.884934 1 P px 8 0.852021 1 P px - 12 -0.814074 1 P py 9 -0.783796 1 P py - 5 -0.212694 1 P px 6 0.195663 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.815703D-01 - MO Center= 4.8D-16, 9.8D-15, 2.0D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.831418 1 P s 3 1.556041 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.836808D-01 - MO Center= -1.4D-16, 1.3D-16, -2.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.567390 1 P dxz 15 -0.639130 1 P dxy - 18 -0.365041 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 6.836808D-01 - MO Center= 8.5D-17, 2.3D-16, 2.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.626217 1 P dyz 16 0.506816 1 P dxz - 15 0.312541 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 6.836808D-01 - MO Center= 1.1D-16, 4.5D-19, -4.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.579091 1 P dxy 16 0.534300 1 P dxz - 18 -0.469703 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 6.836808D-01 - MO Center= 7.8D-18, 1.9D-16, -9.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.891939 1 P dzz 17 0.836949 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 6.836808D-01 - MO Center= -4.0D-16, -2.5D-17, 1.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.998317 1 P dxx 17 -0.547044 1 P dyy - 19 -0.451273 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.184990D+00 - MO Center= -2.6D-17, -9.4D-17, -6.3D-17, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.868182 1 P s 14 2.590953 1 P dxx - 17 2.590953 1 P dyy 19 2.590953 1 P dzz - 2 0.627561 1 P s 1 0.202868 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 9 8 10 - overlap 1.000 1.000 0.937 0.833 0.778 1.000 0.930 0.807 0.806 0.971 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 14 15 14 17 18 19 - overlap 0.978 0.961 1.000 0.693 0.742 0.683 0.875 0.874 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7509 (Exact = 3.7500) - - - Task times cpu: 3.0s wall: 3.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PKZB (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 244.7 - Time prior to 1st pass: 244.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.7909114062 -3.41D+02 2.56D-02 3.69D-02 245.2 - 4.36D-03 1.75D-02 - d= 0,ls=0.0,diis 2 -340.8067336703 -1.58D-02 9.04D-03 3.84D-03 245.7 - 5.69D-03 2.37D-03 - d= 0,ls=0.0,diis 3 -340.8094885933 -2.75D-03 2.19D-03 4.58D-04 246.2 - 9.40D-04 2.58D-04 - d= 0,ls=0.0,diis 4 -340.8097369521 -2.48D-04 3.81D-05 1.02D-07 246.7 - 1.22D-04 7.12D-07 - d= 0,ls=0.0,diis 5 -340.8097372872 -3.35D-07 3.67D-06 1.66D-09 247.2 - 1.33D-05 8.89D-09 - d= 0,ls=0.0,diis 6 -340.8097372911 -3.90D-09 1.24D-07 2.11D-12 247.7 - 2.81D-07 5.76D-12 - - - Total DFT energy = -340.809737291119 - One electron energy = -471.311245101773 - Coulomb energy = 153.214646306964 - Exchange-Corr. energy = -22.713138496310 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989562 - - Total iterative time = 3.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.634477D+01 - MO Center= 4.7D-19, -8.0D-19, -1.4D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996768 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.366420D+00 - MO Center= 3.5D-17, -4.6D-17, 3.9D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044265 1 P s 1 0.298466 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.558343D+00 - MO Center= -1.8D-17, 5.7D-17, -2.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.961678 1 P py 5 -0.240101 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.558343D+00 - MO Center= 1.5D-18, -3.6D-17, -4.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.983837 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.558343D+00 - MO Center= -5.8D-18, -8.5D-18, 4.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.955869 1 P px 6 0.250060 1 P py - - Vector 6 Occ=1.000000D+00 E=-5.403039D-01 - MO Center= -1.4D-16, 8.6D-17, 8.1D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.569576 1 P s 4 -0.447001 1 P s - 2 0.353257 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.280442D-01 - MO Center= 5.6D-17, 2.3D-16, -6.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.745954 1 P py 12 -0.331007 1 P py - 6 -0.262189 1 P py 8 0.197122 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.280442D-01 - MO Center= -7.5D-19, -2.0D-18, -3.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.697227 1 P pz 13 -0.309385 1 P pz - 8 -0.293745 1 P px 7 -0.245062 1 P pz - 9 0.200292 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.280442D-01 - MO Center= 1.5D-17, 3.0D-16, -2.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.698130 1 P px 10 0.330422 1 P pz - 11 -0.309786 1 P px 5 -0.245380 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.178446D-01 - MO Center= -6.6D-17, 2.2D-15, 3.4D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.223914 1 P py 9 1.088547 1 P py - 6 -0.266130 1 P py 13 0.220412 1 P pz - 10 0.196034 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.178446D-01 - MO Center= -8.1D-15, 1.7D-16, -1.8D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.214978 1 P px 8 1.080599 1 P px - 5 -0.264187 1 P px 13 0.264780 1 P pz - 10 0.235495 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.178446D-01 - MO Center= -2.3D-15, -1.8D-15, 1.0D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.195116 1 P pz 10 1.062934 1 P pz - 11 -0.265286 1 P px 7 -0.259868 1 P pz - 8 -0.235944 1 P px 12 -0.219803 1 P py - 9 -0.195493 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.532811D-01 - MO Center= 1.0D-14, -5.7D-16, -8.6D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.838034 1 P s 3 1.498855 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.711270D-01 - MO Center= 1.8D-17, 4.6D-17, 6.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.861096 1 P dxx 18 -0.808151 1 P dyz - 19 -0.571980 1 P dzz 17 -0.289116 1 P dyy - 16 0.175957 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 5.711270D-01 - MO Center= -1.9D-16, 3.5D-16, 1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.391236 1 P dyz 16 -0.587158 1 P dxz - 14 0.429932 1 P dxx 19 -0.417923 1 P dzz - - Vector 16 Occ=0.000000D+00 E= 5.711270D-01 - MO Center= -1.4D-16, 1.5D-17, 1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.606203 1 P dxz 18 0.604714 1 P dyz - 15 0.172132 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 5.711270D-01 - MO Center= -2.8D-17, -6.3D-17, 3.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.940685 1 P dyy 19 -0.700808 1 P dzz - 15 0.279574 1 P dxy 14 -0.239876 1 P dxx - 18 -0.204565 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 5.711270D-01 - MO Center= 8.6D-17, 2.7D-16, -1.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.697153 1 P dxy 16 -0.177556 1 P dxz - 17 -0.167494 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.194428D+00 - MO Center= -6.6D-17, -4.1D-17, 5.1D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.893564 1 P s 14 2.589697 1 P dxx - 17 2.589697 1 P dyy 19 2.589697 1 P dzz - 2 0.632464 1 P s 1 0.204057 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.633369D+01 - MO Center= 5.4D-19, -2.2D-18, -9.4D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996802 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.360559D+00 - MO Center= 7.7D-17, 7.1D-17, 1.0D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.043908 1 P s 1 0.298277 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.544847D+00 - MO Center= -8.3D-17, -6.8D-17, -6.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.729864 1 P py 5 0.612685 1 P px - 7 0.289069 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.544847D+00 - MO Center= 7.6D-18, -3.1D-17, -5.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.952037 1 P pz 6 -0.248983 1 P py - 5 -0.152575 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.544847D+00 - MO Center= -3.5D-17, -3.8D-17, -1.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.770054 1 P px 6 -0.630041 1 P py - - Vector 6 Occ=1.000000D+00 E=-4.350112D-01 - MO Center= 1.1D-16, 3.4D-16, 3.7D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.575330 1 P s 4 -0.475784 1 P s - 2 0.354873 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.303644D-01 - MO Center= 4.9D-19, -2.8D-16, -1.4D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.638751 1 P py 12 -0.387399 1 P py - 10 0.273829 1 P pz 6 -0.230701 1 P py - 13 -0.166076 1 P pz - - Vector 8 Occ=0.000000D+00 E=-1.303644D-01 - MO Center= -2.7D-16, 2.4D-16, -2.4D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.525110 1 P pz 8 0.366261 1 P px - 13 -0.318476 1 P pz 9 -0.301094 1 P py - 11 -0.222135 1 P px 7 -0.189656 1 P pz - 12 0.182612 1 P py - - Vector 9 Occ=0.000000D+00 E=-1.303644D-01 - MO Center= 1.3D-16, 1.1D-16, -7.5D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.590625 1 P px 10 -0.387069 1 P pz - 11 -0.358211 1 P px 13 0.234755 1 P pz - 5 -0.213319 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.664176D-01 - MO Center= -9.4D-17, 1.4D-15, 6.5D-17, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.204950 1 P py 9 1.143375 1 P py - 6 -0.284375 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.664176D-01 - MO Center= -3.1D-15, -4.2D-16, -2.2D-16, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.209653 1 P px 8 1.147838 1 P px - 5 -0.285485 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.664176D-01 - MO Center= -2.7D-16, -4.5D-16, 4.4D-15, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.211988 1 P pz 10 1.150054 1 P pz - 7 -0.286036 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.263923D-01 - MO Center= 3.1D-15, -6.1D-16, -4.3D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.830792 1 P s 3 1.515964 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.905293D-01 - MO Center= 4.1D-17, 4.0D-16, -2.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.650734 1 P dyz 15 0.333817 1 P dxy - 16 0.324719 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 6.905293D-01 - MO Center= 3.5D-16, -4.6D-17, 4.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.698518 1 P dxz 18 -0.319962 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 6.905293D-01 - MO Center= -2.1D-16, 2.8D-16, -1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.242357 1 P dxy 19 0.688148 1 P dzz - 17 -0.423885 1 P dyy 14 -0.264263 1 P dxx - - Vector 17 Occ=0.000000D+00 E= 6.905293D-01 - MO Center= -4.2D-16, -3.0D-16, -2.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.903346 1 P dyy 14 -0.685760 1 P dxx - 15 0.562336 1 P dxy 19 -0.217586 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 6.905293D-01 - MO Center= -2.4D-16, -1.7D-16, 1.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.013989 1 P dxy 19 -0.677642 1 P dzz - 14 0.670051 1 P dxx 18 -0.393353 1 P dyz - - Vector 19 Occ=0.000000D+00 E= 3.270538D+00 - MO Center= -3.5D-17, -1.7D-17, 1.3D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.888666 1 P s 14 2.590046 1 P dxx - 17 2.590046 1 P dyy 19 2.590046 1 P dzz - 2 0.631605 1 P s 1 0.203759 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 9 8 10 - overlap 1.000 1.000 0.794 0.952 0.810 1.000 0.841 0.783 0.842 0.989 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 18 14 15 17 16 19 - overlap 0.974 0.977 1.000 0.710 0.766 0.845 0.840 0.775 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7503 (Exact = 3.7500) - - - Task times cpu: 3.1s wall: 3.1s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 TPSS (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 247.8 - Time prior to 1st pass: 247.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.2171770549 -3.41D+02 2.72D-02 3.59D-02 248.4 - 5.99D-03 1.38D-02 - d= 0,ls=0.0,diis 2 -341.2342889350 -1.71D-02 9.59D-03 4.88D-03 248.9 - 6.35D-03 2.95D-03 - d= 0,ls=0.0,diis 3 -341.2377513598 -3.46D-03 1.77D-03 3.25D-04 249.5 - 1.02D-03 2.38D-04 - d= 0,ls=0.0,diis 4 -341.2379201980 -1.69D-04 2.04D-05 4.13D-08 250.1 - 3.59D-05 5.92D-08 - d= 0,ls=0.0,diis 5 -341.2379202373 -3.94D-08 1.20D-06 1.82D-10 250.6 - 2.88D-06 4.77D-10 - - - Total DFT energy = -341.237920237337 - One electron energy = -471.421017007659 - Coulomb energy = 153.333995437694 - Exchange-Corr. energy = -23.150898667372 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989885 - - Total iterative time = 2.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.665709D+01 - MO Center= 1.3D-18, 2.0D-18, 2.2D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996967 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.407592D+00 - MO Center= 1.8D-16, 2.4D-16, 2.0D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.043976 1 P s 1 0.297931 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.590047D+00 - MO Center= -2.6D-16, -1.8D-16, -1.8D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.676142 1 P px 7 0.532470 1 P pz - 6 0.499635 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.590047D+00 - MO Center= -7.4D-17, -5.3D-17, 6.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.831340 1 P pz 6 -0.432113 1 P py - 5 -0.335381 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.590047D+00 - MO Center= 8.9D-17, -1.0D-16, -4.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.744293 1 P py 5 -0.648598 1 P px - - Vector 6 Occ=1.000000D+00 E=-5.550838D-01 - MO Center= 4.6D-15, 4.5D-15, 4.6D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.596475 1 P s 4 -0.439841 1 P s - 2 0.356157 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.361046D-01 - MO Center= -4.0D-15, 1.0D-15, 4.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.785555 1 P px 11 -0.341270 1 P px - 5 -0.276094 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.361046D-01 - MO Center= 1.2D-15, -1.4D-17, -4.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.775773 1 P pz 13 -0.337021 1 P pz - 7 -0.272656 1 P pz - - Vector 9 Occ=1.000000D+00 E=-2.361046D-01 - MO Center= 6.4D-16, -2.9D-15, 1.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.777425 1 P py 12 -0.337739 1 P py - 6 -0.273237 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.096270D-01 - MO Center= -5.2D-16, -6.7D-16, 3.3D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.244169 1 P pz 10 1.101950 1 P pz - 7 -0.269348 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.096270D-01 - MO Center= 2.9D-15, 3.2D-14, 1.3D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.240550 1 P py 9 1.098744 1 P py - 6 -0.268564 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.096270D-01 - MO Center= 2.2D-14, -1.4D-15, 9.4D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.240662 1 P px 8 1.098843 1 P px - 5 -0.268588 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.521238D-01 - MO Center= -2.3D-14, -2.8D-14, -3.4D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.839737 1 P s 3 1.511791 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.789128D-01 - MO Center= -1.3D-15, -9.0D-16, -1.4D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.437980 1 P dxz 18 0.726171 1 P dyz - 15 0.630409 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 5.789128D-01 - MO Center= 6.2D-17, 7.2D-18, -7.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.348623 1 P dyz 16 -0.888801 1 P dxz - 15 0.409355 1 P dxy 17 -0.268142 1 P dyy - 19 0.178729 1 P dzz - - Vector 16 Occ=0.000000D+00 E= 5.789128D-01 - MO Center= -9.6D-16, -7.1D-16, 3.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.560246 1 P dxy 18 -0.645975 1 P dyz - 16 -0.347903 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 5.789128D-01 - MO Center= -1.1D-17, -8.2D-16, -9.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.895956 1 P dzz 17 -0.756420 1 P dyy - 18 -0.442355 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 5.789128D-01 - MO Center= -1.7D-15, -5.7D-16, -4.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.986011 1 P dxx 17 -0.588044 1 P dyy - 19 -0.397966 1 P dzz 18 -0.202310 1 P dyz - - Vector 19 Occ=0.000000D+00 E= 3.190189D+00 - MO Center= 2.3D-17, 2.0D-17, 2.3D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.887615 1 P s 14 2.590159 1 P dxx - 17 2.590159 1 P dyy 19 2.590159 1 P dzz - 2 0.631282 1 P s 1 0.203354 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.664452D+01 - MO Center= 9.3D-19, -3.0D-18, -4.6D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996993 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.396328D+00 - MO Center= 7.9D-17, 6.5D-17, 1.3D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044248 1 P s 1 0.297965 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.573672D+00 - MO Center= -3.9D-17, -3.9D-17, 5.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.872040 1 P py 7 -0.441540 1 P pz - 5 -0.190565 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.573672D+00 - MO Center= -3.3D-17, 1.7D-17, -8.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.889945 1 P pz 6 0.446512 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.573672D+00 - MO Center= -6.4D-17, -8.1D-18, -1.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.977272 1 P px 6 0.178604 1 P py - - Vector 6 Occ=1.000000D+00 E=-4.370459D-01 - MO Center= 1.1D-15, 9.6D-16, 7.5D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.616656 1 P s 4 -0.482701 1 P s - 2 0.359492 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.347687D-01 - MO Center= -7.6D-16, -8.8D-17, 9.3D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.657750 1 P px 11 -0.426456 1 P px - 5 -0.239348 1 P px 9 0.201571 1 P py - - Vector 8 Occ=0.000000D+00 E=-1.347687D-01 - MO Center= 2.9D-16, 1.2D-16, -4.7D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.670543 1 P pz 13 -0.434751 1 P pz - 7 -0.244004 1 P pz - - Vector 9 Occ=0.000000D+00 E=-1.347687D-01 - MO Center= 3.3D-16, -2.3D-16, 1.0D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.646543 1 P py 12 -0.419190 1 P py - 6 -0.235270 1 P py 8 -0.185648 1 P px - 10 -0.153746 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.579047D-01 - MO Center= 1.4D-15, 6.2D-15, 2.4D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.171571 1 P pz 10 1.127931 1 P pz - 12 0.300516 1 P py 9 0.289322 1 P py - 7 -0.281626 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.579047D-01 - MO Center= 2.5D-15, 1.3D-14, -3.4D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.151526 1 P py 9 1.108632 1 P py - 13 -0.307841 1 P pz 10 -0.296374 1 P pz - 6 -0.276807 1 P py 11 0.216058 1 P px - 8 0.208010 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.579047D-01 - MO Center= 1.2D-14, -2.1D-15, -1.9D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.190045 1 P px 8 1.145717 1 P px - 5 -0.286067 1 P px 12 -0.226136 1 P py - 9 -0.217712 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.028583D-01 - MO Center= -1.6D-14, -1.7D-14, -2.0D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.828990 1 P s 3 1.525803 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.991760D-01 - MO Center= -2.7D-16, -1.1D-16, -1.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.552517 1 P dxz 15 0.743494 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 6.991760D-01 - MO Center= 6.6D-17, -2.2D-16, 1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.513672 1 P dxy 16 -0.764944 1 P dxz - 18 0.200005 1 P dyz 17 0.157407 1 P dyy - - Vector 16 Occ=0.000000D+00 E= 6.991760D-01 - MO Center= -1.5D-17, -2.4D-16, 1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.710532 1 P dyz 15 -0.251398 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 6.991760D-01 - MO Center= -1.4D-16, -3.6D-16, -1.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.979668 1 P dyy 19 -0.578518 1 P dzz - 14 -0.401150 1 P dxx 15 -0.294036 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 6.991760D-01 - MO Center= -5.7D-16, -1.6D-17, -4.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.913917 1 P dxx 19 -0.801393 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.243185D+00 - MO Center= 8.8D-17, 3.9D-17, 1.5D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.881921 1 P s 14 2.590290 1 P dxx - 17 2.590290 1 P dyy 19 2.590290 1 P dzz - 2 0.628236 1 P s 1 0.202612 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 3 6 7 8 9 10 - overlap 1.000 1.000 0.720 0.686 0.724 1.000 0.951 0.993 0.952 0.954 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 14 16 15 17 18 19 - overlap 0.950 0.990 1.000 0.932 0.746 0.849 0.796 0.864 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7506 (Exact = 3.7500) - - - Task times cpu: 2.9s wall: 2.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.10000000 Hartree-Fock Exchange - 1.00000000 TPSSH (VN Staveroverov, GE Scuseria, J Tao, JP Perdew, J.Chem.Phys. 119, 12129 (2003) doi:10.1063/1.1626543) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 250.7 - Time prior to 1st pass: 250.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.2116608711 -3.41D+02 2.56D-02 3.33D-02 251.3 - 5.61D-03 1.10D-02 - d= 0,ls=0.0,diis 2 -341.2297079270 -1.80D-02 7.48D-03 3.39D-03 251.8 - 5.82D-03 2.62D-03 - d= 0,ls=0.0,diis 3 -341.2321605479 -2.45D-03 1.28D-03 1.69D-04 252.4 - 6.23D-04 1.20D-04 - d= 0,ls=0.0,diis 4 -341.2322423360 -8.18D-05 2.37D-05 5.62D-08 253.0 - 7.53D-05 2.65D-07 - d= 0,ls=0.0,diis 5 -341.2322424778 -1.42D-07 1.22D-06 1.92D-10 253.5 - 4.57D-06 1.05D-09 - - - Total DFT energy = -341.232242477758 - One electron energy = -471.443776758352 - Coulomb energy = 153.360579569855 - Exchange-Corr. energy = -23.149045289261 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989939 - - Total iterative time = 2.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.698860D+01 - MO Center= -2.4D-18, -3.0D-18, 1.6D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996960 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.522371D+00 - MO Center= 2.9D-16, 1.1D-16, -9.0D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044722 1 P s 1 0.298246 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.676572D+00 - MO Center= -4.7D-17, -8.8D-17, -9.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.620021 1 P pz 6 0.593340 1 P py - 5 0.504536 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.676572D+00 - MO Center= -1.6D-16, 8.5D-17, 6.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.853543 1 P px 7 -0.434022 1 P pz - 6 -0.272256 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.676572D+00 - MO Center= 4.7D-18, -9.4D-17, 6.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.751571 1 P py 7 -0.646710 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.860173D-01 - MO Center= 3.1D-15, 3.0D-15, 3.8D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.592820 1 P s 4 -0.441851 1 P s - 2 0.354978 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.541190D-01 - MO Center= 3.5D-16, -2.5D-15, 1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.780765 1 P py 12 -0.338012 1 P py - 6 -0.273605 1 P py - - Vector 8 Occ=1.000000D+00 E=-2.541190D-01 - MO Center= -1.7D-15, 1.1D-15, 1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.771148 1 P px 11 -0.333848 1 P px - 5 -0.270234 1 P px - - Vector 9 Occ=1.000000D+00 E=-2.541190D-01 - MO Center= -2.7D-16, 2.3D-16, -4.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.772713 1 P pz 13 -0.334526 1 P pz - 7 -0.270783 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.226812D-01 - MO Center= 2.2D-15, -6.5D-15, 1.3D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.092954 1 P pz 10 0.967370 1 P pz - 12 -0.575825 1 P py 9 -0.509661 1 P py - 7 -0.235906 1 P pz 11 0.158370 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.226812D-01 - MO Center= 1.2D-14, 1.9D-16, -1.3D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.231912 1 P px 8 1.090361 1 P px - 5 -0.265899 1 P px 13 -0.183087 1 P pz - 10 -0.162049 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.226812D-01 - MO Center= 3.2D-15, 3.6D-14, 1.9D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.104334 1 P py 9 0.977442 1 P py - 13 0.568449 1 P pz 10 0.503133 1 P pz - 6 -0.238362 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.664981D-01 - MO Center= -1.6D-14, -2.9D-14, -2.9D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.839271 1 P s 3 1.505182 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.031787D-01 - MO Center= -1.0D-15, -8.0D-16, -3.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.661329 1 P dxy 18 0.402104 1 P dyz - 16 0.151382 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 6.031787D-01 - MO Center= -2.8D-16, -9.5D-16, -4.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.550048 1 P dyz 16 0.640508 1 P dxz - 15 -0.417883 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 6.031787D-01 - MO Center= -5.1D-16, 2.0D-16, -7.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.601412 1 P dxz 18 -0.656109 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 6.031787D-01 - MO Center= -4.6D-16, -1.4D-15, -3.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.987304 1 P dyy 14 -0.538997 1 P dxx - 19 -0.448307 1 P dzz 15 -0.252435 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 6.031787D-01 - MO Center= -1.1D-15, 6.2D-17, -1.1D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.888434 1 P dzz 14 0.840038 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.229154D+00 - MO Center= -2.4D-17, 1.3D-17, 1.3D-16, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.889633 1 P s 14 2.589973 1 P dxx - 17 2.589973 1 P dyy 19 2.589973 1 P dzz - 2 0.630803 1 P s 1 0.203253 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.697505D+01 - MO Center= 1.1D-18, -2.2D-18, -5.1D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996992 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.509976D+00 - MO Center= 4.6D-17, 1.6D-16, 9.5D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044999 1 P s 1 0.298262 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.657727D+00 - MO Center= -7.1D-17, -1.7D-16, 1.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.850755 1 P py 5 0.515768 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.657727D+00 - MO Center= 1.2D-17, 2.4D-18, -5.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.952276 1 P pz 5 0.270627 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.657727D+00 - MO Center= 1.8D-17, -2.5D-17, -2.8D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.808015 1 P px 6 -0.506245 1 P py - 7 -0.288050 1 P pz - - Vector 6 Occ=1.000000D+00 E=-4.538891D-01 - MO Center= -5.8D-16, -7.0D-17, -5.8D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.612688 1 P s 4 -0.484016 1 P s - 2 0.358073 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.197220D-01 - MO Center= 3.1D-16, 7.5D-17, -1.4D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.568100 1 P px 11 -0.397739 1 P px - 10 -0.352781 1 P pz 13 0.246989 1 P pz - 5 -0.208363 1 P px - - Vector 8 Occ=0.000000D+00 E=-1.197220D-01 - MO Center= 2.4D-17, 2.2D-16, 1.4D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.649991 1 P py 12 -0.455072 1 P py - 6 -0.238399 1 P py - - Vector 9 Occ=0.000000D+00 E=-1.197220D-01 - MO Center= 7.4D-16, 4.0D-16, 1.2D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.556372 1 P pz 13 -0.389527 1 P pz - 8 0.337351 1 P px 11 -0.236186 1 P px - 7 -0.204062 1 P pz 9 0.157175 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.728225D-01 - MO Center= 1.3D-14, 2.7D-15, 1.8D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.162547 1 P px 8 1.138317 1 P px - 5 -0.285210 1 P px 12 0.252132 1 P py - 9 0.246877 1 P py 13 0.181363 1 P pz - 10 0.177583 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.728225D-01 - MO Center= -1.3D-15, -7.1D-16, 1.0D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.188379 1 P pz 10 1.163610 1 P pz - 7 -0.291548 1 P pz 11 -0.165633 1 P px - 8 -0.162180 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.728225D-01 - MO Center= -2.1D-15, 9.6D-15, 4.8D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.173076 1 P py 9 1.148627 1 P py - 6 -0.287793 1 P py 11 -0.262734 1 P px - 8 -0.257258 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.161438D-01 - MO Center= -9.8D-15, -1.2D-14, -1.3D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.828657 1 P s 3 1.515645 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.246829D-01 - MO Center= -1.8D-16, -4.0D-17, -3.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.585848 1 P dxy 18 0.619136 1 P dyz - 16 -0.310783 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 7.246829D-01 - MO Center= -6.8D-17, 1.4D-17, 2.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.262594 1 P dyz 16 -0.963850 1 P dxz - 15 -0.685511 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.246829D-01 - MO Center= -3.0D-16, -2.2D-16, 2.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.404073 1 P dxz 18 1.006594 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 7.246829D-01 - MO Center= -2.2D-17, 7.0D-17, -3.0D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.874418 1 P dyy 14 0.854159 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 7.246829D-01 - MO Center= -4.1D-17, 3.7D-18, 1.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.999341 1 P dzz 14 -0.518313 1 P dxx - 17 -0.481028 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.280255D+00 - MO Center= 6.9D-17, 8.0D-17, 4.1D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.884921 1 P s 14 2.590039 1 P dxx - 17 2.590039 1 P dyy 19 2.590039 1 P dzz - 2 0.627946 1 P s 1 0.202591 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 8 7 9 11 - overlap 1.000 1.000 0.741 0.961 0.729 1.000 0.958 0.911 0.919 0.879 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 12 13 14 16 15 17 18 19 - overlap 0.927 0.864 1.000 0.940 0.837 0.793 0.888 0.898 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7506 (Exact = 3.7500) - - - Task times cpu: 2.9s wall: 2.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 KT1 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 253.6 - Time prior to 1st pass: 253.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -343.0086872000 -3.43D+02 2.58D-02 2.23D-02 254.0 - 7.78D-03 5.01D-03 - d= 0,ls=0.0,diis 2 -343.0191308697 -1.04D-02 9.16D-03 6.39D-03 254.4 - 5.81D-03 3.85D-03 - d= 0,ls=0.0,diis 3 -343.0236616037 -4.53D-03 3.07D-04 1.68D-05 254.8 - 2.08D-04 2.25D-05 - d= 0,ls=0.0,diis 4 -343.0236678893 -6.29D-06 7.59D-05 3.54D-07 255.1 - 5.60D-06 2.18D-08 - d= 0,ls=0.0,diis 5 -343.0236681277 -2.38D-07 1.62D-06 5.41D-10 255.5 - 4.97D-06 1.32D-09 - - - Total DFT energy = -343.023668127734 - One electron energy = -471.426812885884 - Coulomb energy = 153.353208088525 - Exchange-Corr. energy = -24.950063330376 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999988763 - - Total iterative time = 1.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.686235D+01 - MO Center= -2.6D-18, -4.0D-18, -3.2D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997565 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.435575D+00 - MO Center= -1.1D-16, -1.1D-16, 9.8D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.048375 1 P s 1 0.298057 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.611867D+00 - MO Center= 2.7D-17, 1.4D-16, 1.8D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.843956 1 P py 5 0.429958 1 P px - 7 0.309643 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.611867D+00 - MO Center= 4.0D-17, -3.6D-17, 6.9D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.897152 1 P px 6 -0.424627 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.611867D+00 - MO Center= -8.2D-18, 9.1D-17, -1.6D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.943033 1 P pz 6 -0.316915 1 P py - - Vector 6 Occ=1.000000D+00 E=-5.430749D-01 - MO Center= -2.0D-16, -1.7D-16, 1.7D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.631343 1 P s 4 -0.431721 1 P s - 2 0.355780 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.300744D-01 - MO Center= 1.4D-16, -1.4D-16, 7.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.551754 1 P pz 8 0.538720 1 P px - 13 -0.257424 1 P pz 11 -0.251343 1 P px - 7 -0.193187 1 P pz 5 -0.188623 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.300744D-01 - MO Center= -1.0D-17, -8.3D-17, 2.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.551386 1 P px 10 -0.539090 1 P pz - 11 -0.257253 1 P px 13 0.251516 1 P pz - 5 -0.193058 1 P px 7 0.188753 1 P pz - - Vector 9 Occ=1.000000D+00 E=-2.300744D-01 - MO Center= -1.1D-16, 4.3D-16, 4.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.770873 1 P py 12 -0.359656 1 P py - 6 -0.269907 1 P py - - Vector 10 Occ=0.000000D+00 E= 1.931389D-01 - MO Center= 3.8D-15, -8.9D-17, -6.2D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.240137 1 P px 8 1.114085 1 P px - 5 -0.271311 1 P px - - Vector 11 Occ=0.000000D+00 E= 1.931389D-01 - MO Center= -2.8D-16, -3.4D-16, -1.1D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.240060 1 P pz 10 1.114016 1 P pz - 7 -0.271294 1 P pz - - Vector 12 Occ=0.000000D+00 E= 1.931389D-01 - MO Center= -1.1D-17, -9.0D-15, 7.5D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.240114 1 P py 9 1.114064 1 P py - 6 -0.271306 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.246015D-01 - MO Center= -3.9D-15, 9.0D-15, 1.1D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.841660 1 P s 3 1.513638 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.698012D-01 - MO Center= -3.0D-17, 4.1D-16, 1.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.709790 1 P dyz 16 -0.220957 1 P dxz - 15 0.166115 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 5.698012D-01 - MO Center= 3.3D-16, 5.2D-17, -1.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.711955 1 P dxz 18 0.231279 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 5.698012D-01 - MO Center= -1.4D-16, 2.0D-16, 1.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.538929 1 P dxy 19 -0.412961 1 P dzz - 14 0.351553 1 P dxx - - Vector 17 Occ=0.000000D+00 E= 5.698012D-01 - MO Center= -7.4D-17, 1.3D-16, -2.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.833494 1 P dxx 15 -0.746645 1 P dxy - 19 -0.713363 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 5.698012D-01 - MO Center= 1.4D-17, -2.2D-16, -2.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.990725 1 P dyy 19 -0.564984 1 P dzz - 14 -0.425741 1 P dxx 15 -0.186689 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.137038D+00 - MO Center= 1.2D-16, 7.1D-18, -9.2D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.883138 1 P s 14 2.590224 1 P dxx - 17 2.590224 1 P dyy 19 2.590224 1 P dzz - 2 0.624486 1 P s 1 0.200717 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.685479D+01 - MO Center= 2.2D-18, -3.2D-18, 2.9D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997603 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.428559D+00 - MO Center= 2.6D-17, 2.5D-17, -6.7D-17, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.048976 1 P s 1 0.298181 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.597645D+00 - MO Center= -5.8D-17, -1.5D-17, 1.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.987278 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.597645D+00 - MO Center= 2.0D-18, 5.8D-18, -3.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.815894 1 P py 7 0.572759 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.597645D+00 - MO Center= 3.2D-17, -8.3D-17, 4.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.806132 1 P pz 6 -0.570668 1 P py - - Vector 6 Occ=1.000000D+00 E=-4.465749D-01 - MO Center= 1.7D-16, -4.7D-17, -2.5D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.621734 1 P s 4 -0.478169 1 P s - 2 0.355862 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.466116D-01 - MO Center= -1.0D-16, -2.8D-17, 3.2D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.648265 1 P pz 13 -0.419483 1 P pz - 7 -0.233399 1 P pz 8 -0.227632 1 P px - - Vector 8 Occ=0.000000D+00 E=-1.466116D-01 - MO Center= -3.0D-16, -1.5D-16, 1.2D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.651699 1 P px 11 -0.421706 1 P px - 5 -0.234636 1 P px 10 0.228309 1 P pz - - Vector 9 Occ=0.000000D+00 E=-1.466116D-01 - MO Center= -4.2D-17, 1.9D-16, 7.0D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.687051 1 P py 12 -0.444581 1 P py - 6 -0.247364 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.426979D-01 - MO Center= 4.0D-15, -9.5D-17, -4.7D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.204190 1 P px 8 1.158877 1 P px - 5 -0.286728 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.426979D-01 - MO Center= -5.2D-16, -1.4D-16, -4.9D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.204674 1 P pz 10 1.159342 1 P pz - 7 -0.286843 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.426979D-01 - MO Center= -1.2D-16, -1.2D-15, 5.5D-17, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.209863 1 P py 9 1.164336 1 P py - 6 -0.288079 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.839537D-01 - MO Center= -3.5D-15, 1.4D-15, 5.3D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.830164 1 P s 3 1.529374 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.767398D-01 - MO Center= 1.5D-16, -1.3D-16, -9.6D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.405409 1 P dxy 16 1.008362 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 6.767398D-01 - MO Center= 1.8D-18, -1.0D-16, 6.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.638541 1 P dyz 16 0.484331 1 P dxz - 15 -0.282647 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 6.767398D-01 - MO Center= -4.0D-17, 1.9D-16, -8.6D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.322181 1 P dxz 15 -0.969016 1 P dxy - 18 -0.557227 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 6.767398D-01 - MO Center= -2.7D-17, 5.0D-17, -1.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.931393 1 P dzz 14 -0.780502 1 P dxx - 17 -0.150891 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 6.767398D-01 - MO Center= -1.7D-16, 1.3D-16, -8.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.987474 1 P dyy 14 -0.623998 1 P dxx - 19 -0.363476 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.204777D+00 - MO Center= -7.3D-18, -1.7D-17, -7.2D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.880058 1 P s 14 2.590260 1 P dxx - 17 2.590260 1 P dyy 19 2.590260 1 P dzz - 2 0.622738 1 P s 1 0.200251 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 8 7 9 10 - overlap 1.000 1.000 0.884 0.879 0.939 1.000 0.893 0.892 0.993 0.992 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 15 16 14 17 18 19 - overlap 0.993 0.996 1.000 0.883 0.746 0.778 0.870 0.962 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7507 (Exact = 3.7500) - - - Task times cpu: 2.0s wall: 2.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 KT2 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 255.6 - Time prior to 1st pass: 255.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -344.0225776429 -3.44D+02 3.05D-02 3.65D-02 256.0 - 1.31D-02 1.78D-02 - d= 0,ls=0.0,diis 2 -344.0366268336 -1.40D-02 1.12D-02 9.03D-03 256.4 - 7.67D-03 6.07D-03 - d= 0,ls=0.0,diis 3 -344.0427855741 -6.16D-03 6.77D-04 3.99D-05 256.8 - 2.11D-04 2.48D-05 - d= 0,ls=0.0,diis 4 -344.0428074347 -2.19D-05 7.40D-05 2.49D-07 257.1 - 1.64D-05 1.35D-08 - d= 0,ls=0.0,diis 5 -344.0428076173 -1.83D-07 6.84D-06 5.00D-09 257.5 - 1.05D-05 6.53D-09 - d= 0,ls=0.0,diis 6 -344.0428076230 -5.63D-09 6.70D-08 2.74D-13 257.9 - 5.80D-08 2.46D-13 - - - Total DFT energy = -344.042807622970 - One electron energy = -471.785012677257 - Coulomb energy = 153.751654783274 - Exchange-Corr. energy = -26.009449728987 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989656 - - Total iterative time = 2.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.715915D+01 - MO Center= -3.6D-18, -2.3D-18, -2.4D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997839 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.495077D+00 - MO Center= 2.8D-17, 7.6D-17, 1.5D-16, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050858 1 P s 1 0.298265 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.672621D+00 - MO Center= -1.5D-17, -5.7D-18, -1.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.907335 1 P px 7 -0.362860 1 P pz - 6 0.201439 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.672621D+00 - MO Center= -5.4D-17, -2.5D-17, -1.1D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.882450 1 P pz 6 0.380418 1 P py - 5 0.268450 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.672621D+00 - MO Center= 9.6D-18, -2.2D-17, 2.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.900114 1 P py 5 -0.316511 1 P px - 7 -0.291747 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.518194D-01 - MO Center= 2.3D-16, 2.8D-16, 4.2D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.649223 1 P s 4 -0.421119 1 P s - 2 0.354723 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.366613D-01 - MO Center= -1.3D-16, 1.7D-16, -3.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.772490 1 P px 11 -0.340216 1 P px - 5 -0.266642 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.366613D-01 - MO Center= 1.1D-16, 3.5D-17, -4.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.703178 1 P pz 9 0.336706 1 P py - 13 -0.309690 1 P pz 7 -0.242718 1 P pz - - Vector 9 Occ=1.000000D+00 E=-2.366613D-01 - MO Center= 1.8D-16, -2.2D-16, 5.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.695934 1 P py 10 -0.346083 1 P pz - 12 -0.306500 1 P py 6 -0.240217 1 P py - 13 0.152420 1 P pz - - Vector 10 Occ=0.000000D+00 E= 1.902534D-01 - MO Center= -1.2D-15, -5.3D-16, -6.1D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.211280 1 P pz 10 1.075772 1 P pz - 7 -0.258969 1 P pz 11 0.257424 1 P px - 8 0.228625 1 P px - - Vector 11 Occ=0.000000D+00 E= 1.902534D-01 - MO Center= 5.4D-16, 3.6D-15, -7.0D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.214803 1 P py 9 1.078900 1 P py - 6 -0.259723 1 P py 11 0.211315 1 P px - 8 0.187675 1 P px 13 -0.166976 1 P pz - - Vector 12 Occ=0.000000D+00 E= 1.902534D-01 - MO Center= 1.7D-15, -3.4D-16, -4.9D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.198899 1 P px 8 1.064776 1 P px - 5 -0.256322 1 P px 12 -0.240252 1 P py - 13 -0.230652 1 P pz 9 -0.213374 1 P py - 10 -0.204848 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.210428D-01 - MO Center= -9.6D-16, -2.4D-15, 6.7D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.844081 1 P s 3 1.521726 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.635164D-01 - MO Center= 4.0D-17, -1.3D-16, 2.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.716358 1 P dyz 15 0.188063 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 5.635164D-01 - MO Center= 3.9D-16, 2.8D-16, -5.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.714226 1 P dxy 18 -0.195981 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 5.635164D-01 - MO Center= -1.1D-16, -7.1D-19, 1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.721351 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 5.635164D-01 - MO Center= -1.6D-16, 2.1D-17, 9.1D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.969736 1 P dxx 17 -0.681637 1 P dyy - 19 -0.288099 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 5.635164D-01 - MO Center= -1.5D-17, -4.7D-17, -1.3D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.956765 1 P dzz 17 -0.728216 1 P dyy - 14 -0.228549 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.118262D+00 - MO Center= 8.0D-18, 7.3D-18, 3.3D-17, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.878813 1 P s 14 2.590399 1 P dxx - 17 2.590399 1 P dyy 19 2.590399 1 P dzz - 2 0.621101 1 P s 1 0.199319 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.715042D+01 - MO Center= -1.8D-18, -4.3D-18, -1.6D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997879 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.486258D+00 - MO Center= 1.2D-16, 1.1D-16, -2.2D-17, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.051675 1 P s 1 0.298458 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.656143D+00 - MO Center= -1.3D-16, -1.6D-17, 2.0D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.964673 1 P px 7 -0.244039 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.656143D+00 - MO Center= -2.4D-17, -1.6D-17, -1.1D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.912410 1 P pz 6 0.313214 1 P py - 5 0.258444 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.656143D+00 - MO Center= 1.5D-17, -1.2D-16, 1.8D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.944482 1 P py 7 -0.324564 1 P pz - - Vector 6 Occ=1.000000D+00 E=-4.291439D-01 - MO Center= 1.4D-16, 3.2D-16, -2.8D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.650864 1 P s 4 -0.465493 1 P s - 2 0.355556 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.268073D-01 - MO Center= -3.5D-16, 3.4D-17, 5.0D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.691337 1 P px 11 -0.431755 1 P px - 5 -0.245186 1 P px - - Vector 8 Occ=0.000000D+00 E=-1.268073D-01 - MO Center= -3.8D-17, -3.5D-16, -7.9D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.655648 1 P py 12 -0.409467 1 P py - 6 -0.232529 1 P py 10 0.228817 1 P pz - - Vector 9 Occ=0.000000D+00 E=-1.268073D-01 - MO Center= -4.3D-18, -1.6D-16, 3.9D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.655163 1 P pz 13 -0.409164 1 P pz - 9 -0.237374 1 P py 7 -0.232357 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.594202D-01 - MO Center= 1.3D-16, -3.5D-16, 4.7D-16, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.172343 1 P pz 10 1.119567 1 P pz - 12 -0.294149 1 P py 9 -0.280907 1 P py - 7 -0.273845 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.594202D-01 - MO Center= -9.9D-17, -2.4D-16, -1.2D-16, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.168299 1 P py 9 1.115705 1 P py - 6 -0.272900 1 P py 13 0.272528 1 P pz - 10 0.260260 1 P pz 11 0.193246 1 P px - 8 0.184546 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.594202D-01 - MO Center= 2.4D-16, -2.0D-16, 8.6D-17, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.193134 1 P px 8 1.139422 1 P px - 5 -0.278701 1 P px 13 -0.166968 1 P pz - 10 -0.159451 1 P pz 12 -0.158405 1 P py - 9 -0.151274 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.029074D-01 - MO Center= -2.5D-16, 5.4D-16, -5.5D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.833387 1 P s 3 1.543656 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.976292D-01 - MO Center= -4.7D-18, 2.9D-16, 9.4D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.691498 1 P dyz 15 0.369818 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 6.976292D-01 - MO Center= 5.6D-17, 2.8D-16, -3.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.685823 1 P dxy 18 -0.369384 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 6.976292D-01 - MO Center= -7.4D-17, -1.6D-17, -6.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.725212 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 6.976292D-01 - MO Center= -2.8D-16, -6.9D-18, 1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.995816 1 P dzz 14 -0.572155 1 P dxx - 17 -0.423661 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 6.976292D-01 - MO Center= -1.3D-16, -1.4D-16, -4.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.905198 1 P dyy 14 -0.819947 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.203931D+00 - MO Center= -1.6D-17, 3.9D-17, -7.2D-18, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.872845 1 P s 14 2.590538 1 P dxx - 17 2.590538 1 P dyy 19 2.590538 1 P dzz - 2 0.618574 1 P s 1 0.198585 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 8 10 - overlap 1.000 1.000 0.950 0.997 0.948 1.000 0.990 0.707 0.702 0.934 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 14 15 16 18 17 19 - overlap 0.933 0.994 1.000 0.992 0.991 0.994 0.926 0.928 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7506 (Exact = 3.7500) - - - Task times cpu: 2.4s wall: 2.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 M05 (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 258.0 - Time prior to 1st pass: 258.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1997969249 -3.41D+02 2.68D-02 3.72D-02 258.4 - 1.25D-02 2.20D-02 - d= 0,ls=0.0,diis 2 -341.2254049315 -2.56D-02 6.17D-03 2.48D-03 258.9 - 6.74D-03 3.44D-03 - d= 0,ls=0.0,diis 3 -341.2274834156 -2.08D-03 1.53D-03 2.25D-04 259.3 - 7.22D-04 1.38D-04 - d= 0,ls=0.0,diis 4 -341.2276007776 -1.17D-04 1.16D-04 5.72D-07 259.8 - 1.19D-04 4.64D-07 - d= 0,ls=0.0,diis 5 -341.2276016039 -8.26D-07 4.27D-06 1.95D-09 260.2 - 2.65D-05 2.85D-08 - d= 0,ls=0.0,diis 6 -341.2276016125 -8.61D-09 5.26D-07 8.13D-12 260.7 - 1.19D-06 6.88D-11 - - - Total DFT energy = -341.227601612519 - One electron energy = -471.633449196622 - Coulomb energy = 153.568602295218 - Exchange-Corr. energy = -23.162754711114 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990899 - - Total iterative time = 2.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.718795D+01 - MO Center= 5.6D-19, 2.7D-18, -3.6D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997000 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.662400D+00 - MO Center= 5.3D-16, 7.0D-16, 7.0D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.045649 1 P s 1 0.298521 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.778090D+00 - MO Center= -8.8D-17, -6.7D-17, -6.8D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.985102 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.778090D+00 - MO Center= -5.0D-16, -1.0D-16, 1.3D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.968885 1 P px 6 0.194707 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.778090D+00 - MO Center= 1.0D-16, -4.6D-16, 4.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.971357 1 P py 5 -0.205254 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.133219D-01 - MO Center= 1.9D-14, 1.8D-14, 1.8D-14, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.600231 1 P s 4 -0.427050 1 P s - 2 0.353244 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.667814D-01 - MO Center= -2.2D-15, -1.2D-15, -1.9D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.770760 1 P pz 13 -0.312367 1 P pz - 7 -0.267537 1 P pz 8 0.172584 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.667814D-01 - MO Center= -3.1D-15, 5.4D-15, 3.6D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.724024 1 P px 9 -0.330024 1 P py - 11 -0.293426 1 P px 5 -0.251314 1 P px - - Vector 9 Occ=1.000000D+00 E=-2.667814D-01 - MO Center= -3.8D-15, -1.3D-14, 7.0D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.717593 1 P py 8 0.299239 1 P px - 12 -0.290820 1 P py 6 -0.249082 1 P py - 10 -0.197625 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.444371D-01 - MO Center= 5.8D-15, 9.0D-15, 9.3D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.243679 1 P pz 10 1.086819 1 P pz - 7 -0.263563 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.444371D-01 - MO Center= 9.0D-14, 3.5D-14, -5.9D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.165494 1 P px 8 1.018495 1 P px - 12 0.440820 1 P py 9 0.385221 1 P py - 5 -0.246994 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.444371D-01 - MO Center= -1.4D-14, 4.2D-14, -1.4D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.164596 1 P py 9 1.017710 1 P py - 11 -0.446836 1 P px 8 -0.390479 1 P px - 6 -0.246803 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.036748D-01 - MO Center= -7.8D-14, -8.1D-14, -8.1D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.842653 1 P s 3 1.533906 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.222942D-01 - MO Center= 3.1D-17, -3.9D-15, -4.1D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.726897 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 6.222942D-01 - MO Center= -3.3D-15, 6.5D-16, -3.5D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.702268 1 P dxz 15 -0.224427 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 6.222942D-01 - MO Center= -3.8D-15, -4.3D-15, -7.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.714532 1 P dxy 16 0.231273 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 6.222942D-01 - MO Center= -2.5D-15, -5.5D-16, -4.8D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.968804 1 P dzz 14 -0.666843 1 P dxx - 17 -0.301961 1 P dyy 16 0.209078 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 6.222942D-01 - MO Center= -2.9D-15, -5.1D-15, -2.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.952587 1 P dyy 14 -0.738637 1 P dxx - 19 -0.213950 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.216583D+00 - MO Center= -1.7D-16, -1.7D-16, -1.7D-16, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.881418 1 P s 14 2.590652 1 P dxx - 17 2.590652 1 P dyy 19 2.590652 1 P dzz - 2 0.630251 1 P s 1 0.202584 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.717981D+01 - MO Center= 3.3D-18, -5.3D-19, 5.8D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997030 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.651932D+00 - MO Center= 6.2D-16, 5.6D-16, 6.4D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044634 1 P s 1 0.298097 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.762638D+00 - MO Center= -1.1D-16, 1.3D-16, -1.0D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.715844 1 P py 5 -0.537313 1 P px - 7 -0.435846 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.762638D+00 - MO Center= 1.8D-17, 1.7D-17, 3.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.715831 1 P pz 5 0.687230 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.762638D+00 - MO Center= -4.5D-16, -6.8D-16, -5.4D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.687217 1 P py 7 0.537330 1 P pz - 5 0.479696 1 P px - - Vector 6 Occ=1.000000D+00 E=-4.797690D-01 - MO Center= 1.3D-14, 1.3D-14, 1.3D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.682614 1 P s 4 -0.511236 1 P s - 2 0.366451 1 P s - - Vector 7 Occ=0.000000D+00 E=-9.845523D-02 - MO Center= 1.4D-15, 1.0D-15, -1.0D-14, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.613476 1 P pz 13 -0.493788 1 P pz - 7 -0.230012 1 P pz - - Vector 8 Occ=0.000000D+00 E=-9.845523D-02 - MO Center= -5.3D-15, -4.8D-15, 6.2D-15, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.447970 1 P px 9 0.419375 1 P py - 11 -0.360572 1 P px 12 -0.337556 1 P py - 5 -0.167959 1 P px 6 -0.157238 1 P py - - Vector 9 Occ=0.000000D+00 E=-9.845523D-02 - MO Center= 3.4D-15, 3.3D-15, 3.3D-15, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.457961 1 P py 8 0.433315 1 P px - 12 0.368613 1 P py 11 -0.348776 1 P px - 6 0.171705 1 P py 5 -0.162464 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.906413D-01 - MO Center= 1.9D-13, 2.0D-13, 2.0D-13, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.821250 1 P s 3 1.533446 1 P s - - Vector 11 Occ=0.000000D+00 E= 3.155724D-01 - MO Center= 2.0D-14, 1.2D-15, -1.8D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.193472 1 P pz 13 1.181541 1 P pz - 7 -0.302740 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.155724D-01 - MO Center= -2.0D-13, 3.9D-15, -1.8D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.193487 1 P px 11 1.181556 1 P px - 5 -0.302744 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.155724D-01 - MO Center= 1.2D-15, -1.9D-13, 4.2D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.199331 1 P py 12 1.187341 1 P py - 6 -0.304226 1 P py - - Vector 14 Occ=0.000000D+00 E= 7.601805D-01 - MO Center= -9.1D-18, -6.0D-15, -3.1D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.578758 1 P dyz 15 -0.495760 1 P dxy - 16 0.409799 1 P dxz 19 -0.167178 1 P dzz - - Vector 15 Occ=0.000000D+00 E= 7.601805D-01 - MO Center= -4.0D-15, -1.3D-17, -6.0D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.668230 1 P dxz 18 -0.376753 1 P dyz - 15 0.244405 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.601805D-01 - MO Center= -6.3D-15, -4.9D-15, -2.4D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.622879 1 P dxy 18 0.567012 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 7.601805D-01 - MO Center= -1.5D-15, -6.6D-15, -6.7D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.853455 1 P dzz 17 0.842520 1 P dyy - 18 -0.209027 1 P dyz 15 0.204385 1 P dxy - 16 -0.194535 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 7.601805D-01 - MO Center= -8.8D-15, -2.7D-15, -1.9D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.996468 1 P dxx 17 -0.516073 1 P dyy - 19 -0.480395 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.279975D+00 - MO Center= -1.1D-17, -2.2D-17, 6.3D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.872644 1 P s 14 2.589918 1 P dxx - 17 2.589918 1 P dyy 19 2.589918 1 P dzz - 2 0.623062 1 P s 1 0.201272 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 9 8 11 - overlap 1.000 1.000 0.655 0.776 0.847 0.999 0.987 0.906 0.906 0.975 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 13 10 14 15 16 17 18 19 - overlap 0.908 0.919 0.999 0.929 0.941 0.934 0.737 0.751 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7528 (Exact = 3.7500) - - - Task times cpu: 2.8s wall: 2.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.56000000 Hartree-Fock Exchange - 1.00000000 M05-2X (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 260.8 - Time prior to 1st pass: 260.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1916588557 -3.41D+02 2.17D-02 4.22D-02 261.3 - 4.46D-03 1.72D-02 - d= 0,ls=0.0,diis 2 -341.2130888757 -2.14D-02 3.42D-03 8.11D-04 261.7 - 5.63D-03 2.16D-03 - d= 0,ls=0.0,diis 3 -341.2141332287 -1.04D-03 1.09D-03 8.61D-05 262.2 - 2.40D-04 1.94D-05 - d= 0,ls=0.0,diis 4 -341.2141892170 -5.60D-05 1.86D-04 1.51D-06 262.6 - 2.52D-04 3.39D-06 - d= 0,ls=0.0,diis 5 -341.2141910977 -1.88D-06 5.78D-06 3.08D-09 263.1 - 4.99D-06 2.29D-09 - d= 0,ls=0.0,diis 6 -341.2141910989 -1.15D-09 9.85D-07 5.17D-11 263.5 - 2.81D-07 6.42D-12 - - - Total DFT energy = -341.214191098872 - One electron energy = -471.419680504726 - Coulomb energy = 153.334079794131 - Exchange-Corr. energy = -23.128590388277 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990399 - - Total iterative time = 2.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.818550D+01 - MO Center= 2.6D-18, 9.1D-19, -5.1D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996850 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.885843D+00 - MO Center= -3.4D-17, 3.8D-17, 2.4D-16, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.042316 1 P s 1 0.297777 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.015659D+00 - MO Center= -1.1D-16, -1.0D-16, -7.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.657019 1 P px 7 0.568377 1 P pz - 6 0.488883 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.015659D+00 - MO Center= 7.1D-17, -5.7D-17, -3.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.693995 1 P px 6 -0.682494 1 P py - 7 -0.215189 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.015659D+00 - MO Center= 2.4D-17, 6.5D-17, -8.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.790173 1 P pz 6 -0.537521 1 P py - 5 -0.283602 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.798516D-01 - MO Center= 4.1D-15, 4.7D-15, 3.9D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.643178 1 P s 4 -0.442758 1 P s - 2 0.360565 1 P s - - Vector 7 Occ=1.000000D+00 E=-3.131475D-01 - MO Center= -1.3D-15, -4.4D-15, 2.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.720039 1 P py 8 0.316043 1 P px - 12 -0.302732 1 P py 6 -0.248810 1 P py - - Vector 8 Occ=1.000000D+00 E=-3.131475D-01 - MO Center= -7.5D-16, 1.9D-15, 1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.728404 1 P px 9 -0.316372 1 P py - 11 -0.306249 1 P px 5 -0.251701 1 P px - - Vector 9 Occ=1.000000D+00 E=-3.131475D-01 - MO Center= 1.3D-15, 1.6D-15, -2.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.786057 1 P pz 13 -0.330489 1 P pz - 7 -0.271623 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.836482D-01 - MO Center= 2.5D-17, 4.4D-15, -2.9D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.993338 1 P py 9 0.874229 1 P py - 13 -0.751740 1 P pz 10 -0.661601 1 P pz - 6 -0.211403 1 P py 7 0.159986 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.836482D-01 - MO Center= -1.1D-15, 2.0D-14, 2.6D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.995452 1 P pz 10 0.876090 1 P pz - 12 0.749920 1 P py 9 0.659999 1 P py - 7 -0.211853 1 P pz 6 -0.159598 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.836482D-01 - MO Center= 2.2D-14, 1.7D-15, 3.6D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.244626 1 P px 8 1.095386 1 P px - 5 -0.264882 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.016992D-01 - MO Center= -2.0D-14, -2.5D-14, -2.3D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.839048 1 P s 3 1.520211 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.788669D-01 - MO Center= -5.9D-16, -1.5D-15, -1.5D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.619691 1 P dyz 16 0.610453 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 6.788669D-01 - MO Center= -7.7D-16, 2.5D-16, -1.6D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.619012 1 P dxz 18 -0.612065 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 6.788669D-01 - MO Center= -1.3D-15, -9.6D-16, 3.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.730269 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 6.788669D-01 - MO Center= -1.9D-15, -5.2D-16, -2.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.984337 1 P dxx 17 -0.639698 1 P dyy - 19 -0.344639 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 6.788669D-01 - MO Center= -1.4D-17, -1.1D-15, -1.4D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.937699 1 P dzz 17 -0.767597 1 P dyy - 14 -0.170102 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.293199D+00 - MO Center= -3.5D-17, -2.2D-17, -6.3D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.880641 1 P s 14 2.590516 1 P dxx - 17 2.590516 1 P dyy 19 2.590516 1 P dzz - 2 0.631420 1 P s 1 0.203443 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.816522D+01 - MO Center= 1.1D-18, -1.6D-18, 9.2D-20, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996932 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.870653D+00 - MO Center= 4.5D-17, -2.6D-17, 1.5D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.042372 1 P s 1 0.297607 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.986598D+00 - MO Center= -3.6D-17, -2.2D-19, 2.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.920935 1 P px 7 -0.285009 1 P pz - 6 -0.252308 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.986598D+00 - MO Center= 6.2D-17, -4.1D-17, -3.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.840445 1 P pz 6 -0.522480 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.986598D+00 - MO Center= 4.2D-17, 6.3D-17, 1.2D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.810165 1 P py 7 0.453248 1 P pz - 5 0.362230 1 P px - - Vector 6 Occ=1.000000D+00 E=-5.424884D-01 - MO Center= -6.9D-15, -6.9D-15, -6.9D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.561327 1 P s 4 -0.528779 1 P s - 2 0.355390 1 P s - - Vector 7 Occ=0.000000D+00 E=-8.267036D-02 - MO Center= 7.4D-15, -1.6D-15, -1.2D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 -0.581774 1 P px 8 0.534591 1 P px - 5 -0.209225 1 P px - - Vector 8 Occ=0.000000D+00 E=-8.267036D-02 - MO Center= 2.0D-15, 1.4D-14, 2.9D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -0.567275 1 P py 9 0.521268 1 P py - 6 -0.204011 1 P py - - Vector 9 Occ=0.000000D+00 E=-8.267036D-02 - MO Center= 1.7D-16, -2.3D-15, 7.9D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 -0.572899 1 P pz 10 0.526436 1 P pz - 7 -0.206034 1 P pz - - Vector 10 Occ=0.000000D+00 E= 3.208832D-01 - MO Center= 8.6D-14, 6.3D-14, -4.2D-14, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.931542 1 P px 11 0.861473 1 P px - 9 0.684363 1 P py 12 0.632886 1 P py - 10 -0.452872 1 P pz 13 -0.418807 1 P pz - 5 -0.238883 1 P px 6 -0.175497 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.208832D-01 - MO Center= 3.1D-14, 5.8D-15, 7.4D-14, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.139813 1 P pz 13 1.054079 1 P pz - 8 0.482115 1 P px 11 0.445851 1 P px - 7 -0.292292 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.208832D-01 - MO Center= 4.6D-15, -8.1D-15, -1.7D-15, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.031143 1 P py 12 0.953582 1 P py - 8 -0.664087 1 P px 11 -0.614135 1 P px - 6 -0.264424 1 P py 10 0.192221 1 P pz - 13 0.177763 1 P pz 5 0.170297 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.231562D-01 - MO Center= -1.3D-13, -6.6D-14, -3.6D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.816198 1 P s 3 1.462239 1 P s - 14 -0.164501 1 P dxx 17 -0.164501 1 P dyy - 19 -0.164501 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.090136D-01 - MO Center= 1.2D-15, 6.8D-16, 7.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.392634 1 P dxz 18 0.957294 1 P dyz - 15 -0.314760 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 8.090136D-01 - MO Center= 1.1D-15, 3.4D-16, 9.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.263246 1 P dxy 18 1.088296 1 P dyz - 16 -0.453542 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 8.090136D-01 - MO Center= 9.2D-17, 1.1D-15, 3.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.928925 1 P dyy 14 -0.486184 1 P dxx - 15 -0.448053 1 P dxy 19 -0.442741 1 P dzz - 18 0.425666 1 P dyz 16 -0.165729 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 8.090136D-01 - MO Center= 6.7D-16, -1.4D-16, 6.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.871993 1 P dxx 19 -0.816359 1 P dzz - 15 -0.324956 1 P dxy 18 0.153767 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 8.090136D-01 - MO Center= 2.2D-16, 6.3D-16, 1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.999393 1 P dxy 16 0.903584 1 P dxz - 18 -0.833285 1 P dyz 19 -0.352921 1 P dzz - 17 0.347287 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.345927D+00 - MO Center= -2.4D-17, -3.4D-17, -1.8D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.903692 1 P s 14 2.588385 1 P dxx - 17 2.588385 1 P dyy 19 2.588385 1 P dzz - 2 0.633578 1 P s 1 0.204874 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 8 7 9 10 - overlap 1.000 1.000 0.898 0.878 0.918 0.999 0.946 0.942 0.968 0.606 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 10 13 14 18 15 17 16 19 - overlap 0.746 0.767 0.999 0.800 0.654 0.731 0.792 0.694 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7522 (Exact = 3.7500) - - - Task times cpu: 2.8s wall: 2.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.27000000 Hartree-Fock Exchange - 1.00000000 M06 (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 263.6 - Time prior to 1st pass: 263.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1743995361 -3.41D+02 2.67D-02 4.26D-02 264.2 - 1.43D-02 3.02D-02 - d= 0,ls=0.0,diis 2 -341.1966517182 -2.23D-02 7.94D-03 3.58D-03 264.7 - 7.06D-03 3.40D-03 - d= 0,ls=0.0,diis 3 -341.1993893844 -2.74D-03 1.52D-03 2.34D-04 265.3 - 1.15D-03 2.21D-04 - d= 0,ls=0.0,diis 4 -341.1995148138 -1.25D-04 1.45D-04 7.92D-07 265.8 - 1.94D-04 2.32D-06 - d= 0,ls=0.0,diis 5 -341.1995165606 -1.75D-06 5.84D-06 1.51D-09 266.4 - 1.53D-05 1.30D-08 - d= 0,ls=0.0,diis 6 -341.1995165637 -3.10D-09 3.43D-07 4.67D-11 266.9 - 3.34D-06 4.23D-10 - - - Total DFT energy = -341.199516563708 - One electron energy = -471.592778913197 - Coulomb energy = 153.519918584669 - Exchange-Corr. energy = -23.126656235180 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990261 - - Total iterative time = 3.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.727526D+01 - MO Center= -2.9D-18, -3.1D-18, 4.4D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996752 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.687442D+00 - MO Center= 6.9D-16, 5.1D-16, 3.5D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044132 1 P s 1 0.298567 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.806884D+00 - MO Center= 5.4D-17, 3.9D-17, -1.0D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.943511 1 P pz 5 -0.292478 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.806884D+00 - MO Center= -4.7D-16, -5.6D-16, -1.8D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.719185 1 P py 5 0.624902 1 P px - 7 0.289536 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.806884D+00 - MO Center= -1.2D-16, 1.3D-16, 3.8D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.717994 1 P px 6 -0.677148 1 P py - - Vector 6 Occ=1.000000D+00 E=-6.049810D-01 - MO Center= 1.8D-14, 1.9D-14, 1.9D-14, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.637115 1 P s 4 -0.423905 1 P s - 2 0.357653 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.618403D-01 - MO Center= 4.1D-15, -9.6D-15, 5.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.775273 1 P py 12 -0.328165 1 P py - 6 -0.270245 1 P py - - Vector 8 Occ=1.000000D+00 E=-2.618403D-01 - MO Center= 6.8D-15, 2.0D-15, -4.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.671977 1 P pz 8 -0.413886 1 P px - 13 -0.284441 1 P pz 7 -0.234238 1 P pz - 11 0.175194 1 P px - - Vector 9 Occ=1.000000D+00 E=-2.618403D-01 - MO Center= -2.0D-14, -2.3D-15, -1.1D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.670797 1 P px 10 0.396240 1 P pz - 11 -0.283942 1 P px 5 -0.233827 1 P px - 13 -0.167725 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.313354D-01 - MO Center= 9.6D-14, 6.2D-16, -7.5D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.241187 1 P px 8 1.093765 1 P px - 5 -0.266353 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.313354D-01 - MO Center= 3.5D-15, 1.2D-13, 1.2D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.241956 1 P py 9 1.094442 1 P py - 6 -0.266518 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.313354D-01 - MO Center= 1.2D-14, -8.6D-15, 1.1D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.236374 1 P pz 10 1.089523 1 P pz - 7 -0.265320 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.818722D-01 - MO Center= -1.1D-13, -1.1D-13, -1.1D-13, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.843387 1 P s 3 1.539180 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.189048D-01 - MO Center= 1.1D-15, -2.3D-15, -3.7D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.583490 1 P dyz 16 -0.678968 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 6.189048D-01 - MO Center= -3.8D-15, -3.2D-15, 7.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.704888 1 P dxy 16 -0.290982 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 6.189048D-01 - MO Center= -5.5D-15, -2.4D-15, -5.3D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.552657 1 P dxz 18 0.655116 1 P dyz - 15 0.295962 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 6.189048D-01 - MO Center= -4.4D-15, -3.3D-15, -2.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.944192 1 P dxx 17 -0.728644 1 P dyy - 19 -0.215549 1 P dzz 16 -0.205725 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 6.189048D-01 - MO Center= -3.4D-16, -2.6D-15, -4.9D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.971457 1 P dzz 17 -0.663939 1 P dyy - 14 -0.307519 1 P dxx 18 -0.201239 1 P dyz - - Vector 19 Occ=0.000000D+00 E= 3.151626D+00 - MO Center= -5.3D-17, -7.4D-17, -1.4D-17, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.876269 1 P s 14 2.590959 1 P dxx - 17 2.590959 1 P dyy 19 2.590959 1 P dzz - 2 0.630196 1 P s 1 0.202879 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.726536D+01 - MO Center= 3.4D-18, 2.0D-20, 1.5D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996774 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.674645D+00 - MO Center= 5.8D-16, 4.7D-16, 5.6D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.043878 1 P s 1 0.298413 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.788285D+00 - MO Center= -3.7D-16, -4.3D-16, -4.1D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.617537 1 P py 7 0.562841 1 P pz - 5 0.540976 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.788285D+00 - MO Center= 6.6D-18, 4.7D-17, 6.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.740129 1 P pz 5 -0.658358 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.788285D+00 - MO Center= -6.7D-17, 5.5D-17, 1.7D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.774514 1 P py 5 -0.514498 1 P px - 7 -0.355270 1 P pz - - Vector 6 Occ=1.000000D+00 E=-4.806035D-01 - MO Center= 1.6D-14, 1.7D-14, 1.6D-14, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.708841 1 P s 4 -0.484703 1 P s - 2 0.368767 1 P s - - Vector 7 Occ=0.000000D+00 E=-9.830978D-02 - MO Center= 2.0D-15, -1.6D-14, -3.0D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.621196 1 P py 12 -0.446221 1 P py - 6 -0.229471 1 P py 10 0.221717 1 P pz - 13 -0.159265 1 P pz - - Vector 8 Occ=0.000000D+00 E=-9.830978D-02 - MO Center= 4.5D-15, 6.5D-15, -3.5D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.622996 1 P pz 13 -0.447514 1 P pz - 7 -0.230136 1 P pz 9 -0.216385 1 P py - 12 0.155435 1 P py - - Vector 9 Occ=0.000000D+00 E=-9.830978D-02 - MO Center= -1.1D-14, 5.7D-15, 3.2D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.656721 1 P px 11 -0.471740 1 P px - 5 -0.242594 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.982001D-01 - MO Center= 4.5D-13, 4.4D-13, 4.2D-13, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.828484 1 P s 3 1.535130 1 P s - - Vector 11 Occ=0.000000D+00 E= 3.118497D-01 - MO Center= -4.3D-13, -8.7D-16, 2.0D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.199493 1 P px 8 1.181170 1 P px - 5 -0.297918 1 P px - - Vector 12 Occ=0.000000D+00 E= 3.118497D-01 - MO Center= 3.8D-15, -4.8D-13, -7.0D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.187174 1 P py 9 1.169040 1 P py - 6 -0.294859 1 P py 13 0.178440 1 P pz - 10 0.175714 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.118497D-01 - MO Center= -1.2D-14, 5.7D-14, -3.6D-13, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.186188 1 P pz 10 1.168069 1 P pz - 7 -0.294614 1 P pz 12 -0.178180 1 P py - 9 -0.175459 1 P py - - Vector 14 Occ=0.000000D+00 E= 7.429493D-01 - MO Center= 1.5D-16, -1.7D-15, -7.6D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.522260 1 P dyz 16 -0.802893 1 P dxz - 15 0.194398 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 7.429493D-01 - MO Center= -7.8D-15, -4.1D-15, -6.1D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.529793 1 P dxz 18 0.811165 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 7.429493D-01 - MO Center= -6.0D-15, -6.9D-15, 9.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.719302 1 P dxy 18 -0.156013 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 7.429493D-01 - MO Center= -6.9D-15, -4.2D-17, -6.5D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.881964 1 P dxx 19 -0.848897 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 7.429493D-01 - MO Center= -1.8D-15, -8.5D-15, -2.6D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.998637 1 P dyy 19 -0.528464 1 P dzz - 14 -0.470173 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.240802D+00 - MO Center= 1.1D-16, 3.6D-17, -3.1D-18, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.869132 1 P s 14 2.590159 1 P dxx - 17 2.590159 1 P dyy 19 2.590159 1 P dzz - 2 0.623288 1 P s 1 0.201514 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 7 8 9 11 - overlap 1.000 1.000 0.911 0.954 0.949 0.999 0.841 0.808 0.840 0.992 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 13 10 14 16 15 18 17 19 - overlap 0.991 0.990 0.999 0.983 0.969 0.964 0.702 0.717 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7515 (Exact = 3.7500) - - - Task times cpu: 3.5s wall: 3.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-L (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 267.1 - Time prior to 1st pass: 267.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1763016629 -3.41D+02 2.73D-02 3.91D-02 267.6 - 1.26D-02 2.40D-02 - d= 0,ls=0.0,diis 2 -341.1987635596 -2.25D-02 6.26D-03 2.33D-03 268.2 - 7.90D-03 3.42D-03 - d= 0,ls=0.0,diis 3 -341.2010687714 -2.31D-03 1.29D-03 1.75D-04 268.7 - 1.10D-03 1.69D-04 - d= 0,ls=0.0,diis 4 -341.2011715283 -1.03D-04 4.26D-05 1.32D-07 269.3 - 1.51D-05 5.96D-08 - d= 0,ls=0.0,diis 5 -341.2011716150 -8.66D-08 2.27D-06 1.79D-10 269.9 - 4.13D-06 6.58D-10 - - - Total DFT energy = -341.201171614955 - One electron energy = -471.613548008695 - Coulomb energy = 153.552847772782 - Exchange-Corr. energy = -23.140471379042 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990876 - - Total iterative time = 2.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.680228D+01 - MO Center= 9.4D-19, 1.3D-18, 3.5D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996631 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.537620D+00 - MO Center= -9.8D-16, -1.0D-15, -1.2D-15, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.048928 1 P s 1 0.300439 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.652405D+00 - MO Center= 8.3D-16, 3.3D-16, -2.9D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.883370 1 P px 6 0.392418 1 P py - 7 -0.240040 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.652405D+00 - MO Center= -6.0D-17, 7.4D-16, 1.2D-15, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.836807 1 P pz 6 0.539956 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.652405D+00 - MO Center= 5.7D-17, -1.7D-16, 3.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.739195 1 P py 7 -0.483828 1 P pz - 5 -0.459843 1 P px - - Vector 6 Occ=1.000000D+00 E=-5.717005D-01 - MO Center= -2.8D-14, -2.8D-14, -2.8D-14, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.560460 1 P s 4 -0.439006 1 P s - 2 0.348334 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.383615D-01 - MO Center= -1.3D-14, 1.7D-14, 4.8D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.696254 1 P py 10 0.310652 1 P pz - 12 -0.282857 1 P py 8 -0.247876 1 P px - 6 -0.242080 1 P py - - Vector 8 Occ=1.000000D+00 E=-2.383615D-01 - MO Center= 3.1D-14, 1.5D-15, 8.8D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.737412 1 P px 11 -0.299578 1 P px - 10 0.283638 1 P pz 5 -0.256390 1 P px - - Vector 9 Occ=1.000000D+00 E=-2.383615D-01 - MO Center= -6.3D-15, -7.1D-15, -2.2D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.682467 1 P pz 9 -0.373441 1 P py - 13 -0.277256 1 P pz 7 -0.237286 1 P pz - 8 -0.193643 1 P px 12 0.151712 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.479232D-01 - MO Center= -4.2D-15, -4.1D-13, -5.1D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.240948 1 P py 9 1.084940 1 P py - 6 -0.262588 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.479232D-01 - MO Center= 6.5D-14, 1.7D-14, -1.7D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.154992 1 P pz 10 1.009790 1 P pz - 11 -0.457596 1 P px 8 -0.400069 1 P px - 7 -0.244399 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.479232D-01 - MO Center= -4.3D-13, 1.9D-14, -1.7D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.162801 1 P px 8 1.016618 1 P px - 13 0.453842 1 P pz 10 0.396787 1 P pz - 5 -0.246052 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.705194D-01 - MO Center= 3.6D-13, 3.6D-13, 3.8D-13, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.839982 1 P s 3 1.473650 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.988532D-01 - MO Center= 3.2D-15, 4.0D-15, 1.0D-14, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.991432 1 P dzz 17 -0.537498 1 P dyy - 14 -0.453935 1 P dxx 15 -0.171067 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 5.988532D-01 - MO Center= 8.0D-15, 8.5D-15, 8.3D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.249552 1 P dyz 15 1.177490 1 P dxy - 16 0.177053 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 5.988532D-01 - MO Center= -3.4D-16, 6.7D-15, -6.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.253471 1 P dxy 18 -1.180422 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 5.988532D-01 - MO Center= 7.0D-15, -1.0D-15, 6.9D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.719453 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 5.988532D-01 - MO Center= 7.9D-15, 8.0D-15, 7.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.884408 1 P dxx 17 -0.838436 1 P dyy - 18 -0.157777 1 P dyz - - Vector 19 Occ=0.000000D+00 E= 3.287402D+00 - MO Center= -1.0D-16, 2.3D-18, -1.1D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.900357 1 P s 14 2.588890 1 P dxx - 17 2.588890 1 P dyy 19 2.588890 1 P dzz - 2 0.627987 1 P s 1 0.203039 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.678700D+01 - MO Center= 3.0D-18, 2.0D-18, 1.0D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996682 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.529095D+00 - MO Center= -9.8D-16, -1.0D-15, -8.8D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.047086 1 P s 1 0.299697 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.636349D+00 - MO Center= 1.2D-17, 8.2D-17, 9.3D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.986523 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.636349D+00 - MO Center= 1.1D-15, 5.0D-16, -9.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.894315 1 P px 6 0.431887 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.636349D+00 - MO Center= -2.2D-16, 2.4D-16, -3.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.887080 1 P py 5 -0.437606 1 P px - - Vector 6 Occ=1.000000D+00 E=-4.378234D-01 - MO Center= -1.9D-14, -1.8D-14, -1.8D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.663507 1 P s 4 -0.517337 1 P s - 2 0.363917 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.260303D-01 - MO Center= 2.5D-15, 1.4D-14, -1.1D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.644564 1 P py 12 -0.461794 1 P py - 6 -0.237753 1 P py 8 0.155491 1 P px - - Vector 8 Occ=0.000000D+00 E=-1.260303D-01 - MO Center= 5.9D-15, -3.1D-15, 1.2D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.583455 1 P pz 13 -0.418013 1 P pz - 8 0.305243 1 P px 11 -0.218690 1 P px - 7 -0.215213 1 P pz - - Vector 9 Occ=0.000000D+00 E=-1.260303D-01 - MO Center= 8.6D-16, -1.8D-15, -2.4D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.567725 1 P px 11 -0.406743 1 P px - 10 -0.314992 1 P pz 13 0.225674 1 P pz - 5 -0.209411 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.959130D-01 - MO Center= -1.9D-14, -5.6D-13, 1.5D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.200131 1 P py 9 1.181126 1 P py - 6 -0.296889 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.959130D-01 - MO Center= -5.7D-13, 1.9D-14, -4.7D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.196112 1 P px 8 1.177170 1 P px - 5 -0.295895 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.959130D-01 - MO Center= 3.8D-14, -2.5D-15, -4.6D-13, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.196766 1 P pz 10 1.177813 1 P pz - 7 -0.296056 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.049187D-01 - MO Center= 5.6D-13, 5.5D-13, 5.2D-13, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.819390 1 P s 3 1.595126 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.583907D-01 - MO Center= 1.1D-15, 4.6D-16, -2.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.587518 1 P dxy 16 -0.434595 1 P dxz - 14 -0.301567 1 P dxx 19 0.214800 1 P dzz - - Vector 15 Occ=0.000000D+00 E= 7.583907D-01 - MO Center= 1.3D-15, 1.6D-15, 1.4D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.428222 1 P dyz 16 0.931570 1 P dxz - 15 0.266265 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.583907D-01 - MO Center= 2.0D-16, -4.5D-17, 6.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.390325 1 P dxz 18 -0.957299 1 P dyz - 15 0.351206 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 7.583907D-01 - MO Center= 1.2D-15, 5.3D-16, 8.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.884035 1 P dxx 19 -0.726573 1 P dzz - 15 0.532481 1 P dxy 18 -0.203165 1 P dyz - 17 -0.157462 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 7.583907D-01 - MO Center= -2.3D-17, 1.9D-15, 2.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.982811 1 P dyy 19 -0.646237 1 P dzz - 14 -0.336575 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.344346D+00 - MO Center= -4.6D-16, -4.1D-16, -4.0D-16, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.858159 1 P s 14 2.591114 1 P dxx - 17 2.591114 1 P dyy 19 2.591114 1 P dzz - 2 0.619712 1 P s 1 0.200040 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 7 8 8 10 - overlap 1.000 1.000 0.985 0.905 0.920 0.999 0.769 0.710 0.687 0.985 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 11 13 17 15 14 16 18 19 - overlap 0.944 0.951 0.999 0.728 0.758 0.679 0.820 0.729 0.999 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7526 (Exact = 3.7500) - - - Task times cpu: 2.9s wall: 2.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.54000000 Hartree-Fock Exchange - 1.00000000 M06-2X (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 270.0 - Time prior to 1st pass: 270.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1763415825 -3.41D+02 2.19D-02 3.64D-02 270.5 - 3.32D-03 1.19D-02 - d= 0,ls=0.0,diis 2 -341.1959915872 -1.97D-02 3.45D-03 9.17D-04 271.1 - 6.01D-03 2.62D-03 - d= 0,ls=0.0,diis 3 -341.1973123716 -1.32D-03 1.16D-03 9.09D-05 271.6 - 2.28D-04 7.55D-06 - d= 0,ls=0.0,diis 4 -341.1973773066 -6.49D-05 1.57D-04 8.14D-07 272.1 - 2.13D-04 2.33D-06 - d= 0,ls=0.0,diis 5 -341.1973790312 -1.72D-06 2.33D-06 6.54D-10 272.7 - 4.32D-06 1.83D-09 - d= 0,ls=0.0,diis 6 -341.1973790321 -9.68D-10 3.12D-07 5.77D-12 273.2 - 3.77D-07 6.76D-12 - - - Total DFT energy = -341.197379032143 - One electron energy = -471.466461984914 - Coulomb energy = 153.389024419971 - Exchange-Corr. energy = -23.119941467200 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990285 - - Total iterative time = 3.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.809728D+01 - MO Center= 1.1D-18, -1.3D-18, -8.9D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996707 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.885899D+00 - MO Center= -2.1D-16, -2.8D-16, -2.1D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044729 1 P s 1 0.298923 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.012237D+00 - MO Center= -2.0D-17, 2.6D-17, -4.8D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.753471 1 P pz 6 -0.579947 1 P py - 5 -0.302848 1 P px - - Vector 4 Occ=1.000000D+00 E=-5.012237D+00 - MO Center= 2.8D-16, 1.2D-16, 2.4D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.719306 1 P px 7 0.579604 1 P pz - 6 0.377403 1 P py - - Vector 5 Occ=1.000000D+00 E=-5.012237D+00 - MO Center= -6.8D-17, 6.3D-17, 1.8D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.719029 1 P py 5 -0.621817 1 P px - 7 0.303506 1 P pz - - Vector 6 Occ=1.000000D+00 E=-6.693841D-01 - MO Center= -9.0D-15, -8.9D-15, -8.8D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.624599 1 P s 4 -0.439790 1 P s - 2 0.355203 1 P s - - Vector 7 Occ=1.000000D+00 E=-3.073110D-01 - MO Center= -2.8D-15, 3.4D-16, -3.7D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.710439 1 P py 10 -0.345845 1 P pz - 12 -0.300904 1 P py 6 -0.243726 1 P py - - Vector 8 Occ=1.000000D+00 E=-3.073110D-01 - MO Center= -5.0D-15, -6.7D-16, 1.8D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.631602 1 P pz 8 -0.395286 1 P px - 9 0.271019 1 P py 13 -0.267513 1 P pz - 7 -0.216680 1 P pz 11 0.167422 1 P px - - Vector 9 Occ=1.000000D+00 E=-3.073110D-01 - MO Center= 8.8D-15, 1.4D-15, 3.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.684164 1 P px 10 0.331804 1 P pz - 11 -0.289776 1 P px 5 -0.234712 1 P px - 9 0.224608 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.796706D-01 - MO Center= 2.0D-15, -7.6D-14, 2.5D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.244833 1 P py 9 1.097154 1 P py - 6 -0.263770 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.796706D-01 - MO Center= 1.5D-14, -1.8D-15, -3.0D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.096466 1 P pz 10 0.966388 1 P pz - 11 -0.593197 1 P px 8 -0.522824 1 P px - 7 -0.232333 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.796706D-01 - MO Center= -1.1D-13, -7.5D-15, -5.9D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.095812 1 P px 8 0.965811 1 P px - 13 0.591204 1 P pz 10 0.521067 1 P pz - 5 -0.232194 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.957483D-01 - MO Center= 8.8D-14, 8.2D-14, 8.3D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.839794 1 P s 3 1.492513 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.641610D-01 - MO Center= 3.3D-15, 3.3D-15, 3.0D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.944295 1 P dxz 14 -0.697142 1 P dxx - 18 0.676675 1 P dyz 15 0.434824 1 P dxy - 17 0.377399 1 P dyy 19 0.319744 1 P dzz - - Vector 15 Occ=0.000000D+00 E= 6.641610D-01 - MO Center= -2.4D-16, 9.1D-16, 2.3D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.557857 1 P dyz 16 -0.582239 1 P dxz - 14 0.268612 1 P dxx 19 -0.153798 1 P dzz - - Vector 16 Occ=0.000000D+00 E= 6.641610D-01 - MO Center= 5.3D-15, 1.4D-15, 3.5D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.259118 1 P dxz 14 0.661262 1 P dxx - 17 -0.372031 1 P dyy 15 0.290743 1 P dxy - 19 -0.289231 1 P dzz - - Vector 17 Occ=0.000000D+00 E= 6.641610D-01 - MO Center= 2.9D-15, 3.2D-15, -1.1D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.645671 1 P dxy 16 -0.425602 1 P dxz - 18 -0.319034 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 6.641610D-01 - MO Center= -1.6D-16, 3.0D-15, 3.3D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.887884 1 P dzz 17 0.840224 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.245164D+00 - MO Center= -7.3D-17, -4.7D-17, -4.9D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.889622 1 P s 14 2.589847 1 P dxx - 17 2.589847 1 P dyy 19 2.589847 1 P dzz - 2 0.630919 1 P s 1 0.203700 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.807626D+01 - MO Center= -9.0D-19, -2.2D-18, -7.0D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996790 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.877213D+00 - MO Center= -1.2D-16, -1.8D-16, -1.2D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044047 1 P s 1 0.298500 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.987054D+00 - MO Center= 1.4D-18, -5.3D-18, -3.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.720791 1 P pz 5 -0.622619 1 P px - 6 -0.294917 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.987054D+00 - MO Center= -2.6D-18, -6.1D-17, 1.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.734720 1 P px 6 -0.528468 1 P py - 7 0.418424 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.987054D+00 - MO Center= 1.8D-17, 1.4D-16, 9.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.792412 1 P py 7 0.547313 1 P pz - 5 0.258269 1 P px - - Vector 6 Occ=1.000000D+00 E=-5.263275D-01 - MO Center= 1.7D-14, 1.7D-14, 1.7D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.546741 1 P s 4 -0.520797 1 P s - 2 0.351819 1 P s - - Vector 7 Occ=0.000000D+00 E=-8.966822D-02 - MO Center= -2.1D-14, 3.7D-15, 2.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.648879 1 P px 8 -0.464738 1 P px - 5 0.190570 1 P px - - Vector 8 Occ=0.000000D+00 E=-8.966822D-02 - MO Center= -5.3D-15, -2.4D-14, -3.3D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.519533 1 P pz 12 0.390323 1 P py - 10 -0.372098 1 P pz 9 -0.279556 1 P py - 7 0.152582 1 P pz - - Vector 9 Occ=0.000000D+00 E=-8.966822D-02 - MO Center= 4.9D-16, -4.6D-15, 5.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.521245 1 P py 13 -0.398021 1 P pz - 9 -0.373325 1 P py 10 0.285069 1 P pz - 6 0.153085 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.656530D-01 - MO Center= 3.8D-15, -7.2D-14, 5.2D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.269556 1 P py 12 1.110721 1 P py - 6 -0.328585 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.656530D-01 - MO Center= -7.8D-14, -3.0D-15, -5.7D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.265652 1 P px 11 1.107306 1 P px - 5 -0.327575 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.656530D-01 - MO Center= 5.8D-15, 8.3D-16, -6.5D-14, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.266957 1 P pz 13 1.108447 1 P pz - 7 -0.327913 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.967838D-01 - MO Center= 8.1D-14, 8.8D-14, 8.3D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.818204 1 P s 3 1.378682 1 P s - 14 -0.199939 1 P dxx 17 -0.199939 1 P dyy - 19 -0.199939 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 7.966280D-01 - MO Center= -1.3D-15, -2.0D-15, -5.6D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.923563 1 P dyy 15 0.587210 1 P dxy - 14 -0.557943 1 P dxx 19 -0.365620 1 P dzz - 16 -0.238573 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 7.966280D-01 - MO Center= -1.6D-15, -8.0D-16, -1.3D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.596375 1 P dxz 18 0.639312 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 7.966280D-01 - MO Center= 2.3D-16, -3.0D-16, -1.5D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.607259 1 P dyz 16 -0.625671 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 7.966280D-01 - MO Center= -1.1D-15, -1.4D-15, 2.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.619666 1 P dxy 17 -0.337599 1 P dyy - 14 0.252357 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 7.966280D-01 - MO Center= -1.4D-15, 9.6D-17, -1.5D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.925114 1 P dzz 14 -0.787367 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.287405D+00 - MO Center= 2.0D-16, 2.0D-16, 1.8D-16, r^2= 7.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.925051 1 P s 14 2.585830 1 P dxx - 17 2.585830 1 P dyy 19 2.585830 1 P dzz - 2 0.633826 1 P s 1 0.205920 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 9 8 7 10 - overlap 1.000 1.000 0.907 0.806 0.713 0.999 0.936 0.733 0.752 0.963 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 11 13 15 16 15 17 14 19 - overlap 0.881 0.882 0.999 0.713 0.953 0.653 0.896 0.702 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7520 (Exact = 3.7500) - - - Task times cpu: 3.4s wall: 3.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-HF (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 273.3 - Time prior to 1st pass: 273.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1827022431 -3.41D+02 2.06D-02 6.43D-02 273.9 - 8.98D-03 2.36D-02 - d= 0,ls=0.0,diis 2 -341.2067431907 -2.40D-02 3.03D-03 1.13D-03 274.5 - 5.89D-03 2.76D-03 - d= 0,ls=0.0,diis 3 -341.2085780067 -1.83D-03 1.32D-03 1.13D-04 275.0 - 1.64D-03 2.45D-04 - d= 0,ls=0.0,diis 4 -341.2088528830 -2.75D-04 6.13D-04 7.68D-06 275.6 - 1.18D-03 4.28D-05 - d= 0,ls=0.0,diis 5 -341.2088982897 -4.54D-05 3.13D-05 8.62D-08 276.1 - 3.27D-05 1.86D-07 - d= 0,ls=0.0,diis 6 -341.2088983537 -6.41D-08 8.75D-06 4.61D-09 276.7 - 1.45D-06 6.19D-10 - - - Total DFT energy = -341.208898353743 - One electron energy = -471.384204271887 - Coulomb energy = 153.301687922083 - Exchange-Corr. energy = -23.126382003939 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990628 - - Total iterative time = 3.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.922340D+01 - MO Center= 1.8D-18, 9.7D-18, 2.4D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996775 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.149799D+00 - MO Center= -1.6D-16, -6.4D-17, -2.7D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.038736 1 P s 1 0.296793 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.307889D+00 - MO Center= 1.3D-16, 5.0D-17, 1.9D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.728552 1 P px 6 0.606743 1 P py - 7 0.314412 1 P pz - - Vector 4 Occ=1.000000D+00 E=-5.307889D+00 - MO Center= 1.9D-18, -1.5D-17, 1.0D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.934295 1 P pz 5 -0.346829 1 P px - - Vector 5 Occ=1.000000D+00 E=-5.307889D+00 - MO Center= -2.7D-18, -5.3D-17, -1.4D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.790608 1 P py 5 -0.588813 1 P px - 7 -0.161299 1 P pz - - Vector 6 Occ=1.000000D+00 E=-7.560022D-01 - MO Center= 1.4D-14, 1.4D-14, 1.3D-14, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.687117 1 P s 4 -0.433359 1 P s - 2 0.364193 1 P s - - Vector 7 Occ=1.000000D+00 E=-3.677424D-01 - MO Center= -8.1D-15, -5.0D-15, 7.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.631889 1 P px 9 0.456713 1 P py - 11 -0.261967 1 P px 5 -0.214381 1 P px - 12 -0.189343 1 P py 10 -0.167509 1 P pz - 6 -0.154949 1 P py - - Vector 8 Occ=1.000000D+00 E=-3.677424D-01 - MO Center= 3.2D-15, -1.0D-15, -1.2D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.760934 1 P pz 13 -0.315466 1 P pz - 7 -0.258162 1 P pz 9 0.236567 1 P py - - Vector 9 Occ=1.000000D+00 E=-3.677424D-01 - MO Center= 3.2D-15, 4.7D-15, 3.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.609409 1 P py 8 -0.485491 1 P px - 12 -0.252647 1 P py 6 -0.206754 1 P py - 11 0.201274 1 P px 10 -0.169851 1 P pz - 5 0.164712 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.147643D-01 - MO Center= 7.8D-16, 6.5D-16, 6.3D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.126494 1 P px 8 0.988758 1 P px - 13 -0.498962 1 P pz 10 -0.437954 1 P pz - 5 -0.236339 1 P px 12 0.200881 1 P py - 9 0.176319 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.147643D-01 - MO Center= -1.2D-14, -2.5D-14, -3.7D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.002162 1 P pz 10 0.879627 1 P pz - 12 0.669864 1 P py 9 0.587960 1 P py - 11 0.324438 1 P px 8 0.284769 1 P px - 7 -0.210254 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.147643D-01 - MO Center= -7.5D-17, 2.1D-15, -2.1D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.034038 1 P py 9 0.907606 1 P py - 13 -0.552282 1 P pz 10 -0.484754 1 P pz - 11 -0.429017 1 P px 8 -0.376561 1 P px - 6 -0.216941 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.218941D-01 - MO Center= 1.3D-14, 2.4D-14, 3.9D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.841337 1 P s 3 1.485983 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.179505D-01 - MO Center= -1.8D-15, -4.8D-15, -5.4D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.670881 1 P dyz 15 0.414169 1 P dxy - 16 0.191349 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 7.179505D-01 - MO Center= -3.0D-15, -4.6D-15, -6.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.594230 1 P dxy 16 0.499971 1 P dxz - 18 -0.452353 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 7.179505D-01 - MO Center= -4.2D-15, 9.7D-16, -2.7D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.647092 1 P dxz 15 -0.532788 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 7.179505D-01 - MO Center= -4.1D-15, -4.7D-15, 4.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.905322 1 P dyy 14 -0.819234 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 7.179505D-01 - MO Center= -1.9D-15, -9.3D-16, -5.6D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.996275 1 P dzz 14 -0.572495 1 P dxx - 17 -0.423779 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.200125D+00 - MO Center= -2.9D-17, -8.6D-17, -4.7D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.884495 1 P s 14 2.589849 1 P dxx - 17 2.589849 1 P dyy 19 2.589849 1 P dzz - 2 0.635624 1 P s 1 0.205141 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.919800D+01 - MO Center= 6.5D-18, 3.7D-18, 5.9D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996867 1 P s - - Vector 2 Occ=1.000000D+00 E=-7.139515D+00 - MO Center= -2.7D-16, -3.4D-16, -2.9D-16, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.040886 1 P s 1 0.297317 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.277027D+00 - MO Center= -3.8D-17, 1.3D-16, -5.2D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.935093 1 P py 7 -0.285146 1 P pz - 5 -0.202338 1 P px - - Vector 4 Occ=1.000000D+00 E=-5.277027D+00 - MO Center= 3.7D-16, 1.3D-16, 8.2D-17, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.943451 1 P px 6 0.263072 1 P py - 7 0.193236 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.277027D+00 - MO Center= -8.0D-17, 9.6D-17, 2.4D-16, r^2= 8.2D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.937016 1 P pz 5 -0.256138 1 P px - 6 0.230309 1 P py - - Vector 6 Occ=1.000000D+00 E=-5.975357D-01 - MO Center= -2.5D-14, -2.5D-14, -2.6D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.574350 1 P s 3 -0.453299 1 P s - 2 -0.345533 1 P s - - Vector 7 Occ=0.000000D+00 E=-6.435374D-02 - MO Center= 4.9D-14, 1.5D-14, -1.2D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.717587 1 P px 8 -0.310829 1 P px - 12 0.233867 1 P py 13 -0.154550 1 P pz - - Vector 8 Occ=0.000000D+00 E=-6.435374D-02 - MO Center= -9.2D-15, 5.1D-14, 4.0D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.599928 1 P py 13 0.474212 1 P pz - 9 -0.259864 1 P py 10 -0.205409 1 P pz - - Vector 9 Occ=0.000000D+00 E=-6.435374D-02 - MO Center= 8.9D-15, -1.7D-14, 2.1D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.587153 1 P pz 12 -0.422971 1 P py - 11 0.264307 1 P px 10 -0.254330 1 P pz - 9 0.183213 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.945887D-01 - MO Center= -1.0D-13, -1.3D-13, -2.7D-14, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.029183 1 P py 12 0.812097 1 P py - 8 0.792580 1 P px 11 0.625400 1 P px - 6 -0.270011 1 P py 5 -0.207937 1 P px - 10 0.194141 1 P pz 13 0.153191 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.945887D-01 - MO Center= -4.5D-15, -4.9D-16, -1.4D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.042732 1 P px 11 0.822788 1 P px - 9 -0.752624 1 P py 12 -0.593873 1 P py - 5 -0.273565 1 P px 10 -0.267126 1 P pz - 13 -0.210781 1 P pz 6 0.197454 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.945887D-01 - MO Center= -9.0D-15, 2.0D-14, -9.0D-14, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.271237 1 P pz 13 1.003094 1 P pz - 7 -0.333515 1 P pz 9 -0.315325 1 P py - 12 -0.248813 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.078580D-01 - MO Center= 8.3D-14, 8.0D-14, 8.5D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.799855 1 P s 3 1.179992 1 P s - 14 -0.293124 1 P dxx 17 -0.293124 1 P dyy - 19 -0.293124 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.786104D-01 - MO Center= -3.3D-16, 3.2D-15, 3.0D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.724901 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 8.786104D-01 - MO Center= 3.7D-15, 4.7D-16, 3.5D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.722944 1 P dxz 18 0.150224 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 8.786104D-01 - MO Center= 3.3D-15, 3.2D-15, -1.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.717416 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 8.786104D-01 - MO Center= 3.5D-15, 5.2D-16, 1.8D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.981531 1 P dxx 19 -0.618575 1 P dzz - 17 -0.362956 1 P dyy 15 -0.207212 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 8.786104D-01 - MO Center= 2.2D-16, 4.2D-15, 2.7D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.929483 1 P dyy 19 -0.782776 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.354877D+00 - MO Center= -1.3D-15, -1.3D-15, -1.3D-15, r^2= 6.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.975748 1 P s 14 2.576839 1 P dxx - 17 2.576839 1 P dyy 19 2.576839 1 P dzz - 2 0.643248 1 P s 1 0.210580 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 8 9 11 - overlap 1.000 1.000 0.910 0.951 0.907 0.997 0.886 0.756 0.734 0.655 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 11 13 14 16 15 17 18 19 - overlap 0.646 0.611 0.995 0.948 0.900 0.929 0.724 0.726 0.998 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7564 (Exact = 3.7500) - - - Task times cpu: 3.5s wall: 3.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.52230000 Hartree-Fock Exchange - 1.00000000 M08-HX (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 276.8 - Time prior to 1st pass: 276.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1750631556 -3.41D+02 2.16D-02 4.70D-02 277.3 - 4.59D-03 2.28D-02 - d= 0,ls=0.0,diis 2 -341.1941583151 -1.91D-02 3.68D-03 1.06D-03 277.7 - 4.96D-03 1.79D-03 - d= 0,ls=0.0,diis 3 -341.1950709549 -9.13D-04 9.60D-04 7.51D-05 278.2 - 4.17D-04 4.55D-05 - d= 0,ls=0.0,diis 4 -341.1951195450 -4.86D-05 1.43D-04 7.29D-07 278.6 - 1.94D-04 2.11D-06 - d= 0,ls=0.0,diis 5 -341.1951213349 -1.79D-06 5.64D-06 2.13D-09 279.0 - 4.68D-06 1.44D-09 - d= 0,ls=0.0,diis 6 -341.1951213367 -1.78D-09 6.13D-07 2.03D-11 279.5 - 5.31D-07 1.25D-11 - - - Total DFT energy = -341.195121336705 - One electron energy = -471.367637269638 - Coulomb energy = 153.277317326652 - Exchange-Corr. energy = -23.104801393719 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989885 - - Total iterative time = 2.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.807436D+01 - MO Center= 6.7D-19, 2.0D-18, -1.8D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996503 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.855049D+00 - MO Center= -1.8D-17, -1.7D-17, 2.6D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.042179 1 P s 1 0.298508 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.003979D+00 - MO Center= 6.5D-17, 1.2D-17, -3.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.900672 1 P pz 5 -0.341229 1 P px - 6 -0.259219 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.003979D+00 - MO Center= 2.8D-17, -6.8D-18, 2.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.659291 1 P py 5 0.617085 1 P px - 7 0.423537 1 P pz - - Vector 5 Occ=1.000000D+00 E=-5.003979D+00 - MO Center= 4.2D-17, -4.2D-17, -4.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.705415 1 P px 6 -0.702127 1 P py - - Vector 6 Occ=1.000000D+00 E=-6.714745D-01 - MO Center= 4.5D-16, 3.0D-16, -3.7D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.560218 1 P s 4 -0.451872 1 P s - 2 0.352179 1 P s - - Vector 7 Occ=1.000000D+00 E=-3.138845D-01 - MO Center= 2.0D-16, 1.5D-16, 9.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.558258 1 P pz 8 -0.457351 1 P px - 9 0.314269 1 P py 13 -0.242750 1 P pz - 11 0.198873 1 P px 7 -0.192698 1 P pz - 5 0.157868 1 P px - - Vector 8 Occ=1.000000D+00 E=-3.138845D-01 - MO Center= 1.2D-16, 4.4D-16, 3.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.554699 1 P pz 8 0.447356 1 P px - 9 -0.334318 1 P py 13 -0.241203 1 P pz - 11 -0.194526 1 P px 7 -0.191470 1 P pz - 5 -0.154417 1 P px - - Vector 9 Occ=1.000000D+00 E=-3.138845D-01 - MO Center= -9.7D-17, -2.6D-16, 5.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.639573 1 P py 8 0.458573 1 P px - 12 -0.278109 1 P py 6 -0.220766 1 P py - 11 -0.199404 1 P px 5 -0.158289 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.528945D-01 - MO Center= 1.9D-16, -2.0D-15, 4.7D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.224274 1 P py 9 1.084583 1 P py - 6 -0.261810 1 P py 13 -0.202943 1 P pz - 10 -0.179787 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.528945D-01 - MO Center= -2.3D-15, 1.2D-16, 6.3D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.191195 1 P px 8 1.055277 1 P px - 13 -0.360477 1 P pz 10 -0.319346 1 P pz - 5 -0.254736 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.528945D-01 - MO Center= 4.1D-16, 7.4D-17, 1.4D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.174446 1 P pz 10 1.040440 1 P pz - 11 0.347979 1 P px 8 0.308274 1 P px - 7 -0.251155 1 P pz 12 0.223698 1 P py - 9 0.198173 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.006001D-01 - MO Center= 1.9D-15, 2.2D-15, -2.3D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.836872 1 P s 3 1.441778 1 P s - 14 -0.162239 1 P dxx 17 -0.162239 1 P dyy - 19 -0.162239 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 6.610159D-01 - MO Center= 2.2D-17, 8.3D-17, -3.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.710703 1 P dyz 16 0.262826 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 6.610159D-01 - MO Center= -6.6D-17, -6.1D-17, 1.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.516532 1 P dxz 15 0.801355 1 P dxy - 18 -0.230332 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 6.610159D-01 - MO Center= 9.9D-18, -6.0D-17, 3.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.535163 1 P dxy 16 -0.791007 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 6.610159D-01 - MO Center= -3.8D-16, -4.3D-18, -9.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.994916 1 P dxx 19 -0.573357 1 P dzz - 17 -0.421559 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 6.610159D-01 - MO Center= -2.7D-17, -5.9D-16, -2.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.905140 1 P dyy 19 -0.819018 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.295439D+00 - MO Center= -2.2D-17, -6.6D-18, 2.2D-17, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.908812 1 P s 14 2.588248 1 P dxx - 17 2.588248 1 P dyy 19 2.588248 1 P dzz - 2 0.636910 1 P s 1 0.206142 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.805461D+01 - MO Center= 8.7D-19, -1.0D-18, 1.5D-20, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996563 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.835257D+00 - MO Center= 2.0D-17, -3.1D-17, -1.0D-18, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.042714 1 P s 1 0.298553 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.974516D+00 - MO Center= 4.6D-17, 8.9D-17, 1.1D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.637598 1 P px 7 0.595478 1 P pz - 6 0.482300 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.974516D+00 - MO Center= -1.2D-17, -5.4D-17, -4.3D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.796515 1 P pz 5 -0.524776 1 P px - 6 -0.289677 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.974516D+00 - MO Center= -1.8D-17, -1.6D-17, 1.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.822929 1 P py 5 -0.558407 1 P px - - Vector 6 Occ=1.000000D+00 E=-5.408365D-01 - MO Center= -1.4D-15, -1.4D-15, -1.4D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.593086 1 P s 4 -0.494043 1 P s - 2 0.357289 1 P s - - Vector 7 Occ=0.000000D+00 E=-8.497427D-02 - MO Center= -6.5D-16, 6.0D-16, 1.6D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.470892 1 P py 9 -0.423753 1 P py - 11 -0.311200 1 P px 8 0.280047 1 P px - 13 0.194087 1 P pz 10 -0.174658 1 P pz - 6 0.166206 1 P py - - Vector 8 Occ=0.000000D+00 E=-8.497427D-02 - MO Center= -1.6D-16, -3.0D-16, -4.7D-18, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.513885 1 P pz 10 -0.462442 1 P pz - 12 -0.283541 1 P py 9 0.255157 1 P py - 7 0.181380 1 P pz - - Vector 9 Occ=0.000000D+00 E=-8.497427D-02 - MO Center= 1.7D-15, 7.6D-16, 7.1D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.497622 1 P px 8 -0.447807 1 P px - 12 0.232636 1 P py 13 0.233469 1 P pz - 9 -0.209348 1 P py 10 -0.210097 1 P pz - 5 0.175640 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.767400D-01 - MO Center= -1.3D-16, -3.3D-16, -8.4D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.179287 1 P pz 13 1.085453 1 P pz - 9 0.396351 1 P py 12 0.364814 1 P py - 7 -0.301906 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.767400D-01 - MO Center= 4.8D-16, 7.0D-16, -4.4D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.994308 1 P py 12 0.915193 1 P py - 8 0.671222 1 P px 11 0.617814 1 P px - 10 -0.329678 1 P pz 13 -0.303446 1 P pz - 6 -0.254550 1 P py 5 -0.171838 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.767400D-01 - MO Center= -2.6D-15, 1.3D-15, -7.0D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.047508 1 P px 11 0.964160 1 P px - 9 -0.634139 1 P py 12 -0.583681 1 P py - 5 -0.268170 1 P px 10 0.220158 1 P pz - 13 0.202640 1 P pz 6 0.162344 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.586316D-01 - MO Center= 1.5D-15, -2.2D-15, 1.1D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.825978 1 P s 3 1.468647 1 P s - 14 -0.156781 1 P dxx 17 -0.156781 1 P dyy - 19 -0.156781 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 8.257839D-01 - MO Center= 3.1D-16, 1.5D-16, 4.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.638325 1 P dxz 18 0.519150 1 P dyz - 15 0.197511 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 8.257839D-01 - MO Center= -1.5D-16, 2.9D-16, 3.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.623942 1 P dyz 16 -0.468138 1 P dxz - 15 -0.378720 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 8.257839D-01 - MO Center= 1.7D-16, 3.2D-16, -2.6D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.674673 1 P dxy 18 0.304382 1 P dyz - 16 -0.300099 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 8.257839D-01 - MO Center= -3.7D-17, 3.5D-16, 4.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.891143 1 P dzz 17 0.834307 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 8.257839D-01 - MO Center= 8.5D-17, 9.4D-17, 5.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.997124 1 P dxx 17 -0.548570 1 P dyy - 19 -0.448554 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.427493D+00 - MO Center= -1.4D-17, 1.8D-17, -1.3D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.898965 1 P s 14 2.588849 1 P dxx - 17 2.588849 1 P dyy 19 2.588849 1 P dzz - 2 0.632400 1 P s 1 0.204816 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 7 8 9 11 - overlap 1.000 1.000 0.977 0.969 0.982 1.000 0.830 0.689 0.792 0.767 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 10 13 15 14 16 18 17 19 - overlap 0.721 0.928 1.000 0.885 0.839 0.947 0.985 0.985 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7507 (Exact = 3.7500) - - - Task times cpu: 2.8s wall: 2.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.56790000 Hartree-Fock Exchange - 1.00000000 M08-SO (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 279.6 - Time prior to 1st pass: 279.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1733645625 -3.41D+02 2.18D-02 5.55D-02 280.1 - 8.90D-03 3.80D-02 - d= 0,ls=0.0,diis 2 -341.1929150749 -1.96D-02 4.06D-03 1.32D-03 280.5 - 5.13D-03 1.76D-03 - d= 0,ls=0.0,diis 3 -341.1938715846 -9.57D-04 9.66D-04 9.36D-05 280.9 - 6.92D-04 7.79D-05 - d= 0,ls=0.0,diis 4 -341.1939234757 -5.19D-05 1.21D-04 6.49D-07 281.4 - 1.12D-04 7.64D-07 - d= 0,ls=0.0,diis 5 -341.1939243871 -9.11D-07 3.54D-06 6.96D-10 281.8 - 3.47D-06 9.06D-10 - - - Total DFT energy = -341.193924387143 - One electron energy = -471.356989074317 - Coulomb energy = 153.260101763871 - Exchange-Corr. energy = -23.097037076697 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989377 - - Total iterative time = 2.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.801896D+01 - MO Center= -3.2D-18, -4.3D-18, -3.7D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996489 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.837149D+00 - MO Center= 7.1D-17, 4.9D-17, 1.6D-17, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.040067 1 P s 1 0.297814 1 P s - - Vector 3 Occ=1.000000D+00 E=-5.007120D+00 - MO Center= -3.1D-17, -1.9D-17, 2.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.816425 1 P pz 6 -0.571965 1 P py - - Vector 4 Occ=1.000000D+00 E=-5.007120D+00 - MO Center= -1.4D-17, -1.8D-17, -4.1D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.803933 1 P py 7 0.557855 1 P pz - 5 0.191588 1 P px - - Vector 5 Occ=1.000000D+00 E=-5.007120D+00 - MO Center= -3.3D-17, -2.7D-17, 8.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.978258 1 P px - - Vector 6 Occ=1.000000D+00 E=-6.729109D-01 - MO Center= -1.2D-14, -1.1D-14, -1.1D-14, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.572172 1 P s 4 -0.444887 1 P s - 2 0.354635 1 P s - - Vector 7 Occ=1.000000D+00 E=-3.143123D-01 - MO Center= 4.7D-15, -2.2D-15, -4.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.763929 1 P px 11 -0.342777 1 P px - 5 -0.264926 1 P px 10 -0.156762 1 P pz - - Vector 8 Occ=1.000000D+00 E=-3.143123D-01 - MO Center= -8.3D-16, -4.9D-15, 4.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.728405 1 P pz 13 -0.326837 1 P pz - 7 -0.252606 1 P pz 9 -0.231557 1 P py - 8 0.156589 1 P px - - Vector 9 Occ=1.000000D+00 E=-3.143123D-01 - MO Center= -2.3D-15, 8.3D-15, 8.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.744676 1 P py 12 -0.334138 1 P py - 6 -0.258249 1 P py 10 0.231440 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.474788D-01 - MO Center= -2.9D-15, -3.5D-16, -8.9D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.242735 1 P pz 10 1.107768 1 P pz - 7 -0.268542 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.474788D-01 - MO Center= -8.8D-14, -3.3D-15, 1.2D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.242473 1 P px 8 1.107534 1 P px - 5 -0.268485 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.474788D-01 - MO Center= 7.0D-16, -8.8D-14, -2.3D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.242590 1 P py 9 1.107638 1 P py - 6 -0.268510 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.917701D-01 - MO Center= 8.7D-14, 8.8D-14, 8.8D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.838537 1 P s 3 1.416133 1 P s - 14 -0.172383 1 P dxx 17 -0.172383 1 P dyy - 19 -0.172383 1 P dzz - - Vector 14 Occ=0.000000D+00 E= 6.620322D-01 - MO Center= 1.2D-15, 4.7D-15, 4.5D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.688483 1 P dyz 16 0.325923 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 6.620322D-01 - MO Center= 2.6D-15, 1.7D-15, 4.5D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.469344 1 P dxz 15 0.820086 1 P dxy - 18 -0.369581 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 6.620322D-01 - MO Center= 3.8D-15, 1.2D-15, -8.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.507939 1 P dxy 16 -0.845784 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 6.620322D-01 - MO Center= 3.7D-15, 3.0D-16, 4.0D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.916142 1 P dzz 14 -0.787911 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 6.620322D-01 - MO Center= 2.0D-15, 4.9D-15, 5.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.987924 1 P dyy 14 -0.612017 1 P dxx - 19 -0.375908 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.191338D+00 - MO Center= 2.2D-16, 2.3D-16, 2.1D-16, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.913925 1 P s 14 2.587650 1 P dxx - 17 2.587650 1 P dyy 19 2.587650 1 P dzz - 2 0.639187 1 P s 1 0.207103 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.800466D+01 - MO Center= -2.5D-18, -5.6D-18, -3.7D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996530 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.818367D+00 - MO Center= 9.5D-17, 8.3D-17, 1.4D-16, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.040857 1 P s 1 0.297974 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.979715D+00 - MO Center= -9.8D-17, -1.2D-17, -2.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.902892 1 P px 7 0.341126 1 P pz - 6 0.246739 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.979715D+00 - MO Center= 5.3D-17, -9.1D-17, -7.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.674772 1 P pz 6 0.601163 1 P py - 5 -0.419222 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.979715D+00 - MO Center= 9.7D-18, -5.6D-17, 1.2D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.755106 1 P py 7 -0.648673 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.546726D-01 - MO Center= 1.8D-15, 2.0D-15, 1.8D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662141 1 P s 4 -0.458892 1 P s - 2 0.364661 1 P s - - Vector 7 Occ=0.000000D+00 E=-7.834536D-02 - MO Center= -4.7D-15, -1.0D-15, -2.4D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.547872 1 P px 11 -0.531922 1 P px - 5 -0.210622 1 P px 10 0.177734 1 P pz - 13 -0.172560 1 P pz - - Vector 8 Occ=0.000000D+00 E=-7.834536D-02 - MO Center= -1.2D-15, -4.3D-15, -1.0D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.575198 1 P py 12 -0.558453 1 P py - 6 -0.221128 1 P py - - Vector 9 Occ=0.000000D+00 E=-7.834536D-02 - MO Center= -5.3D-16, -1.3D-15, -3.2D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.548250 1 P pz 13 -0.532289 1 P pz - 7 -0.210768 1 P pz 8 -0.176302 1 P px - 11 0.171169 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.796235D-01 - MO Center= -3.0D-15, -6.1D-16, 3.1D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.150859 1 P px 11 1.092099 1 P px - 10 -0.406867 1 P pz 13 -0.386093 1 P pz - 5 -0.293733 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.796235D-01 - MO Center= -1.1D-16, -5.3D-16, 4.1D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.156339 1 P pz 13 1.097300 1 P pz - 8 0.408172 1 P px 11 0.387331 1 P px - 7 -0.295132 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.796235D-01 - MO Center= -1.6D-16, -3.5D-15, -5.2D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.220647 1 P py 12 1.158323 1 P py - 6 -0.311545 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.478517D-01 - MO Center= 1.9D-15, 3.9D-15, -1.6D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.835137 1 P s 3 1.502815 1 P s - - Vector 14 Occ=0.000000D+00 E= 8.017459D-01 - MO Center= -4.9D-16, 1.0D-15, 1.6D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.585526 1 P dyz 16 -0.659198 1 P dxz - 15 -0.186608 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 8.017459D-01 - MO Center= 1.4D-15, 1.0D-15, 2.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.612282 1 P dxy 14 -0.355737 1 P dxx - 19 0.207065 1 P dzz - - Vector 16 Occ=0.000000D+00 E= 8.017459D-01 - MO Center= 2.7D-15, 4.4D-16, 1.0D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.913346 1 P dxx 19 -0.615732 1 P dzz - 15 0.601041 1 P dxy 17 -0.297614 1 P dyy - 18 0.169596 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 8.017459D-01 - MO Center= 2.7D-16, 2.1D-15, 1.9D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.940473 1 P dyy 19 -0.757205 1 P dzz - 14 -0.183268 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 8.017459D-01 - MO Center= 1.5D-15, 7.3D-16, 2.0D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.594613 1 P dxz 18 0.665545 1 P dyz - - Vector 19 Occ=0.000000D+00 E= 3.391501D+00 - MO Center= 3.4D-16, 3.0D-16, 3.9D-16, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.883049 1 P s 14 2.590004 1 P dxx - 17 2.590004 1 P dyy 19 2.590004 1 P dzz - 2 0.631279 1 P s 1 0.204156 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 9 8 11 - overlap 1.000 1.000 0.967 0.785 0.809 1.000 0.854 0.799 0.930 0.934 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 12 13 14 18 15 16 17 19 - overlap 0.932 0.982 1.000 0.816 0.701 0.833 0.859 0.880 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7504 (Exact = 3.7500) - - - Task times cpu: 2.3s wall: 2.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M11-L (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 281.9 - Time prior to 1st pass: 281.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1233086192 -3.41D+02 3.22D-02 1.39D-01 282.4 - 2.05D-02 1.25D-01 - d= 0,ls=0.0,diis 2 -341.1450040841 -2.17D-02 1.36D-02 7.47D-03 282.9 - 6.41D-03 4.56D-03 - d= 0,ls=0.0,diis 3 -341.1496987514 -4.69D-03 3.14D-03 8.23D-04 283.4 - 1.69D-03 6.13D-04 - d= 0,ls=0.0,diis 4 -341.1502007283 -5.02D-04 5.15D-05 3.01D-07 283.8 - 4.16D-05 2.65D-07 - d= 0,ls=0.0,diis 5 -341.1502008214 -9.31D-08 9.67D-06 4.79D-09 284.3 - 1.92D-06 8.75D-10 - - - Total DFT energy = -341.150200821370 - One electron energy = -471.842926667268 - Coulomb energy = 153.841956287690 - Exchange-Corr. energy = -23.149230441791 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999988924 - - Total iterative time = 2.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.750485D+01 - MO Center= -7.9D-19, -6.0D-18, 2.2D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.998337 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.943778D+00 - MO Center= -2.0D-16, -2.1D-16, -1.2D-16, r^2= 8.6D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.065062 1 P s 1 0.302193 1 P s - 3 0.206905 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.718292D+00 - MO Center= 6.9D-17, 1.4D-16, -3.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.884776 1 P py 5 0.458100 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.718292D+00 - MO Center= -3.1D-17, -6.9D-17, 4.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.951676 1 P pz 5 0.263976 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.718292D+00 - MO Center= 7.4D-18, -6.3D-17, 2.4D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.844492 1 P px 6 -0.438796 1 P py - 7 -0.294952 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.719175D-01 - MO Center= -8.3D-15, -8.0D-15, -8.1D-15, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.626919 1 P s 4 -0.382196 1 P s - 2 0.333931 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.358935D-01 - MO Center= 6.4D-15, -9.4D-16, -1.7D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.765545 1 P px 11 -0.352748 1 P px - 5 -0.267589 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.358935D-01 - MO Center= -2.6D-15, -1.1D-15, 5.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.763346 1 P pz 13 -0.351735 1 P pz - 7 -0.266820 1 P pz - - Vector 9 Occ=1.000000D+00 E=-2.358935D-01 - MO Center= -2.8D-15, 2.4D-15, -3.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.758093 1 P py 12 -0.349315 1 P py - 6 -0.264984 1 P py - - Vector 10 Occ=0.000000D+00 E= 1.792554D-01 - MO Center= 3.7D-15, 8.0D-15, -7.1D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.226884 1 P pz 10 1.099422 1 P pz - 7 -0.268231 1 P pz 12 -0.165546 1 P py - - Vector 11 Occ=0.000000D+00 E= 1.792554D-01 - MO Center= -1.6D-14, -1.3D-13, -2.0D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.220856 1 P py 9 1.094020 1 P py - 6 -0.266913 1 P py 13 0.174670 1 P pz - 10 0.156523 1 P pz - - Vector 12 Occ=0.000000D+00 E= 1.792554D-01 - MO Center= -9.6D-14, 1.0D-14, -6.0D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.230167 1 P px 8 1.102365 1 P px - 5 -0.268949 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.104747D-01 - MO Center= 1.0D-13, 1.1D-13, 9.3D-14, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.852542 1 P s 3 1.455684 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.270415D-01 - MO Center= 4.2D-15, 1.5D-15, 2.0D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.578718 1 P dxz 18 0.665843 1 P dyz - 15 -0.241032 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 5.270415D-01 - MO Center= -6.2D-16, 2.1D-15, 3.8D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.596494 1 P dyz 16 -0.655842 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 5.270415D-01 - MO Center= 2.9D-15, 3.7D-15, 8.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.689349 1 P dxy 16 0.262563 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 5.270415D-01 - MO Center= 1.0D-15, 2.9D-15, 4.0D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.946840 1 P dzz 17 -0.709704 1 P dyy - 15 -0.286277 1 P dxy 14 -0.237136 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 5.270415D-01 - MO Center= 4.4D-15, 2.1D-15, 1.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.968547 1 P dxx 17 -0.693126 1 P dyy - 19 -0.275421 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.206551D+00 - MO Center= 1.4D-16, 8.1D-17, 1.5D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.895161 1 P s 14 2.588196 1 P dxx - 17 2.588196 1 P dyy 19 2.588196 1 P dzz - 2 0.609685 1 P s 1 0.195500 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.749912D+01 - MO Center= 8.0D-19, -2.8D-18, -2.8D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.998346 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.929445D+00 - MO Center= -9.4D-17, -1.4D-16, -1.4D-16, r^2= 8.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.065440 1 P s 1 0.302333 1 P s - 3 0.209104 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.698271D+00 - MO Center= -1.6D-17, -8.9D-17, 5.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.817249 1 P pz 6 -0.530985 1 P py - 5 -0.210197 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.698271D+00 - MO Center= -1.5D-17, 6.0D-18, -4.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.820292 1 P px 6 -0.547841 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.698271D+00 - MO Center= 2.6D-17, 1.3D-16, 1.4D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.641833 1 P py 7 0.552371 1 P pz - 5 0.526271 1 P px - - Vector 6 Occ=1.000000D+00 E=-4.793729D-01 - MO Center= -8.4D-15, -8.0D-15, -8.3D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.668700 1 P s 4 -0.460706 1 P s - 2 0.342225 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.389206D-01 - MO Center= 7.6D-15, 4.7D-15, 6.7D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.468542 1 P px 10 0.407919 1 P pz - 11 -0.304186 1 P px 9 0.299539 1 P py - 13 -0.264828 1 P pz 12 -0.194467 1 P py - 5 -0.169060 1 P px - - Vector 8 Occ=0.000000D+00 E=-1.389206D-01 - MO Center= -1.9D-15, -1.7D-16, -4.0D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.505642 1 P px 10 -0.360252 1 P pz - 11 -0.328272 1 P px 9 -0.300331 1 P py - 13 0.233882 1 P pz 12 0.194980 1 P py - 5 -0.182446 1 P px - - Vector 9 Occ=0.000000D+00 E=-1.389206D-01 - MO Center= -8.6D-16, 2.4D-16, -1.7D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.543812 1 P py 10 -0.423644 1 P pz - 12 -0.353053 1 P py 13 0.275037 1 P pz - 6 -0.196218 1 P py 7 0.152859 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.664144D-01 - MO Center= 1.6D-14, 1.9D-14, 2.4D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.840001 1 P pz 10 0.808969 1 P pz - 12 0.671097 1 P py 9 0.646305 1 P py - 11 0.557811 1 P px 8 0.537204 1 P px - 7 -0.200539 1 P pz 6 -0.160215 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.664144D-01 - MO Center= 6.2D-16, 1.2D-15, -1.4D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.863488 1 P pz 10 0.831589 1 P pz - 12 -0.751120 1 P py 9 -0.723372 1 P py - 11 -0.396651 1 P px 8 -0.381998 1 P px - 7 -0.206146 1 P pz 6 0.179320 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.664144D-01 - MO Center= 4.8D-16, -2.6D-16, 4.1D-17, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.999320 1 P px 8 0.962402 1 P px - 12 -0.672736 1 P py 9 -0.647883 1 P py - 5 -0.238574 1 P px 6 0.160607 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.419068D-01 - MO Center= -1.7D-14, -2.0D-14, -2.2D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.834543 1 P s 3 1.530016 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.564690D-01 - MO Center= 7.6D-16, 6.3D-16, -1.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.536329 1 P dxy 16 -0.758870 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 7.564690D-01 - MO Center= 6.5D-16, 5.0D-16, 1.1D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.545336 1 P dxz 15 0.774490 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.564690D-01 - MO Center= 8.0D-17, 8.6D-16, 5.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.718696 1 P dyz 16 0.151707 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 7.564690D-01 - MO Center= 1.3D-16, 1.5D-16, 1.1D-15, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.926259 1 P dzz 14 -0.778382 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 7.564690D-01 - MO Center= 2.9D-16, 6.0D-16, 3.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.980854 1 P dyy 14 -0.624594 1 P dxx - 19 -0.356259 1 P dzz 15 -0.169825 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.393896D+00 - MO Center= 3.4D-16, 3.7D-16, 3.0D-16, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.871621 1 P s 14 2.589494 1 P dxx - 17 2.589494 1 P dyy 19 2.589494 1 P dzz - 2 0.603389 1 P s 1 0.193467 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 8 9 11 - overlap 1.000 1.000 0.812 0.797 0.982 0.999 0.763 0.634 0.862 0.808 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 12 13 15 16 14 17 18 19 - overlap 0.692 0.877 0.999 0.727 0.874 0.780 0.767 0.794 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7521 (Exact = 3.7500) - - - Task times cpu: 2.5s wall: 2.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 284.4 - Time prior to 1st pass: 284.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12860840 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1815940674 -3.41D+02 1.87D-02 5.38D-02 284.8 - 9.01D-03 3.75D-02 - d= 0,ls=0.0,diis 2 -341.2039852464 -2.24D-02 3.16D-03 7.61D-04 285.2 - 2.55D-03 9.40D-04 - d= 0,ls=0.0,diis 3 -341.2045327159 -5.47D-04 6.51D-04 3.82D-05 285.6 - 3.39D-04 2.22D-05 - d= 0,ls=0.0,diis 4 -341.2045658973 -3.32D-05 2.56D-04 2.44D-06 286.1 - 2.96D-04 3.29D-06 - d= 0,ls=0.0,diis 5 -341.2045696765 -3.78D-06 1.41D-05 9.64D-09 286.5 - 3.05D-05 3.51D-08 - d= 0,ls=0.0,diis 6 -341.2045697001 -2.36D-08 1.79D-06 1.80D-10 286.9 - 2.24D-06 1.78D-10 - - - Total DFT energy = -341.204569700075 - One electron energy = -471.365239462553 - Coulomb energy = 153.266340285872 - Exchange-Corr. energy = -23.105670523395 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989885 - - Total iterative time = 2.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.765296D+01 - MO Center= -2.4D-18, 1.3D-18, 7.0D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996817 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.739575D+00 - MO Center= -1.4D-17, -3.6D-17, 8.9D-19, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.038992 1 P s 1 0.296669 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.936405D+00 - MO Center= -2.1D-18, -1.4D-17, 1.3D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.765439 1 P pz 5 -0.633745 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.936405D+00 - MO Center= -1.7D-17, 7.8D-18, -2.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.754890 1 P py 5 -0.466724 1 P px - 7 -0.451944 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.936405D+00 - MO Center= 6.7D-17, 3.6D-17, 7.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.646275 1 P py 5 0.610311 1 P px - 7 0.449214 1 P pz - - Vector 6 Occ=1.000000D+00 E=-7.200695D-01 - MO Center= 5.5D-17, 1.9D-17, -1.9D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.587449 1 P s 4 -0.474065 1 P s - 2 0.360200 1 P s - - Vector 7 Occ=1.000000D+00 E=-3.598694D-01 - MO Center= 1.9D-16, 4.4D-17, -4.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.779863 1 P pz 13 -0.338837 1 P pz - 7 -0.272111 1 P pz - - Vector 8 Occ=1.000000D+00 E=-3.598694D-01 - MO Center= -3.3D-16, 5.4D-17, 8.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.781317 1 P px 11 -0.339468 1 P px - 5 -0.272618 1 P px - - Vector 9 Occ=1.000000D+00 E=-3.598694D-01 - MO Center= 9.9D-17, 2.5D-16, 5.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.774849 1 P py 12 -0.336658 1 P py - 6 -0.270362 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.090138D-01 - MO Center= -4.2D-15, -3.5D-16, -5.8D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.243441 1 P px 8 1.101352 1 P px - 5 -0.268246 1 P px - - Vector 11 Occ=0.000000D+00 E= 3.090138D-01 - MO Center= 4.8D-17, 2.5D-16, -4.2D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.242296 1 P pz 10 1.100338 1 P pz - 7 -0.267999 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.090138D-01 - MO Center= 3.0D-16, -6.1D-15, -4.9D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.240510 1 P py 9 1.098756 1 P py - 6 -0.267614 1 P py - - Vector 13 Occ=0.000000D+00 E= 3.467334D-01 - MO Center= 3.8D-15, 6.3D-15, 4.9D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.831256 1 P s 3 1.509700 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.183781D-01 - MO Center= 8.1D-17, 1.2D-16, 1.3D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.237649 1 P dxy 18 0.999441 1 P dyz - 16 0.683969 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 7.183781D-01 - MO Center= 7.6D-17, 4.2D-16, -1.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.347829 1 P dyz 15 -1.084535 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 7.183781D-01 - MO Center= 3.6D-16, -7.1D-17, 1.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.589672 1 P dxz 15 -0.539844 1 P dxy - 18 -0.419699 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 7.183781D-01 - MO Center= -3.4D-16, -5.1D-17, -1.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.997468 1 P dxx 17 -0.534241 1 P dyy - 19 -0.463227 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 7.183781D-01 - MO Center= 1.3D-17, -1.2D-16, -4.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.885764 1 P dzz 17 0.843646 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.350681D+00 - MO Center= -1.3D-17, -6.5D-17, -2.9D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.889245 1 P s 14 2.590026 1 P dxx - 17 2.590026 1 P dyy 19 2.590026 1 P dzz - 2 0.636500 1 P s 1 0.205172 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.764134D+01 - MO Center= 9.7D-19, -3.6D-19, 1.7D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996848 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.720158D+00 - MO Center= -6.4D-17, -1.2D-16, 8.8D-19, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039590 1 P s 1 0.296770 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.912242D+00 - MO Center= 4.6D-17, 3.5D-18, 3.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.981431 1 P pz 5 0.152665 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.912242D+00 - MO Center= 1.0D-16, -1.4D-17, 4.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.980103 1 P px 7 -0.157404 1 P pz - - Vector 5 Occ=1.000000D+00 E=-4.912242D+00 - MO Center= -1.9D-19, 1.2D-16, -1.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.990484 1 P py - - Vector 6 Occ=1.000000D+00 E=-5.904068D-01 - MO Center= -5.3D-17, 5.7D-17, -1.3D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.682589 1 P s 4 -0.453338 1 P s - 2 0.368444 1 P s - - Vector 7 Occ=0.000000D+00 E=-3.027710D-02 - MO Center= 1.6D-16, 2.1D-16, -2.5D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.574695 1 P px 11 -0.552939 1 P px - 5 -0.221996 1 P px - - Vector 8 Occ=0.000000D+00 E=-3.027710D-02 - MO Center= 3.7D-16, -6.3D-18, 3.5D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.574709 1 P pz 13 -0.552953 1 P pz - 7 -0.222002 1 P pz - - Vector 9 Occ=0.000000D+00 E=-3.027710D-02 - MO Center= 8.8D-17, 4.3D-16, -1.2D-18, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.579249 1 P py 12 -0.557321 1 P py - 6 -0.223755 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.257395D-01 - MO Center= 1.1D-15, 1.9D-17, 4.2D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.219246 1 P px 11 1.159393 1 P px - 5 -0.312624 1 P px - - Vector 11 Occ=0.000000D+00 E= 3.257395D-01 - MO Center= 5.0D-16, -1.4D-16, 1.9D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.219169 1 P pz 13 1.159319 1 P pz - 7 -0.312604 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.257395D-01 - MO Center= 1.5D-16, 2.0D-15, 9.3D-17, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.218638 1 P py 12 1.158814 1 P py - 6 -0.312468 1 P py - - Vector 13 Occ=0.000000D+00 E= 4.027173D-01 - MO Center= -1.4D-15, -1.7D-15, -1.9D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.836409 1 P s 3 1.556219 1 P s - - Vector 14 Occ=0.000000D+00 E= 8.425357D-01 - MO Center= -1.1D-15, 8.7D-17, -1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.610592 1 P dxz 15 -0.631632 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 8.425357D-01 - MO Center= -1.1D-16, -5.5D-16, -2.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.535268 1 P dxy 16 0.627843 1 P dxz - 18 0.467792 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 8.425357D-01 - MO Center= 4.4D-17, 2.7D-16, -1.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.663560 1 P dyz 15 -0.449017 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 8.425357D-01 - MO Center= -7.6D-17, 4.7D-16, -1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.941449 1 P dzz 17 -0.762460 1 P dyy - 14 -0.178989 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 8.425357D-01 - MO Center= -5.8D-17, 1.6D-16, -8.0D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.975606 1 P dxx 17 -0.640537 1 P dyy - 19 -0.335068 1 P dzz 15 -0.204741 1 P dxy - - Vector 19 Occ=0.000000D+00 E= 3.468424D+00 - MO Center= 3.2D-17, -6.2D-18, 4.2D-17, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.866831 1 P s 14 2.591152 1 P dxx - 17 2.591152 1 P dyy 19 2.591152 1 P dzz - 2 0.630606 1 P s 1 0.203070 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 8 7 9 10 - overlap 1.000 1.000 0.743 0.818 0.582 1.000 0.969 0.976 0.969 0.974 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 15 16 14 18 17 19 - overlap 0.982 0.976 1.000 0.933 0.907 0.978 0.976 0.990 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7503 (Exact = 3.7500) - - - Task times cpu: 2.6s wall: 2.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 S12g (M Swart, Chem.Phys.Lett. (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.84432515 C8 coefficient - 1.17755954 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 287.0 - Time prior to 1st pass: 287.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1804752438 -3.41D+02 2.77D-02 3.56D-02 287.4 - 1.11D-02 2.15D-02 - d= 0,ls=0.0,diis 2 -341.1964051387 -1.59D-02 1.12D-02 6.53D-03 287.8 - 7.42D-03 3.64D-03 - d= 0,ls=0.0,diis 3 -341.2010017629 -4.60D-03 2.04D-03 4.34D-04 288.2 - 1.34D-03 3.10D-04 - d= 0,ls=0.0,diis 4 -341.2012442716 -2.43D-04 4.03D-05 1.15D-07 288.6 - 1.31D-05 5.11D-08 - d= 0,ls=0.0,diis 5 -341.2012443507 -7.91D-08 6.18D-07 4.36D-11 289.0 - 1.39D-06 1.13D-10 - - - Total DFT energy = -341.201244350673 - One electron energy = -471.464462903666 - Coulomb energy = 153.380805178808 - Exchange-Corr. energy = -23.117586625814 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989575 - - Total iterative time = 2.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.634966D+01 - MO Center= 5.1D-19, 1.0D-18, 4.3D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996855 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.379439D+00 - MO Center= 5.6D-17, 1.5D-16, 5.9D-18, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.045012 1 P s 1 0.298514 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.574963D+00 - MO Center= -8.7D-17, -9.0D-17, -4.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.604234 1 P px 7 0.595566 1 P pz - 6 0.520901 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.574963D+00 - MO Center= -3.2D-17, -3.4D-17, 6.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.793401 1 P pz 6 -0.465546 1 P py - 5 -0.380680 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.574963D+00 - MO Center= 4.9D-17, -3.0D-17, -1.7D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.709271 1 P py 5 0.693628 1 P px - - Vector 6 Occ=1.000000D+00 E=-5.467237D-01 - MO Center= -4.7D-16, -3.7D-16, -3.3D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.582788 1 P s 4 -0.434071 1 P s - 2 0.353536 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.345093D-01 - MO Center= -6.2D-17, 1.1D-16, 4.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.770953 1 P pz 13 -0.341377 1 P pz - 7 -0.270523 1 P pz - - Vector 8 Occ=1.000000D+00 E=-2.345093D-01 - MO Center= -1.7D-16, -1.5D-16, -8.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.571380 1 P px 9 -0.533851 1 P py - 11 -0.253007 1 P px 12 0.236389 1 P py - 5 -0.200494 1 P px 6 0.187325 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.345093D-01 - MO Center= 1.9D-16, 4.5D-16, -6.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.559320 1 P py 8 0.532283 1 P px - 12 -0.247667 1 P py 11 -0.235695 1 P px - 6 -0.196262 1 P py 5 -0.186775 1 P px - - Vector 10 Occ=0.000000D+00 E= 1.952679D-01 - MO Center= -2.5D-16, -5.1D-15, -1.3D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.243322 1 P py 9 1.105352 1 P py - 6 -0.269911 1 P py - - Vector 11 Occ=0.000000D+00 E= 1.952679D-01 - MO Center= -3.7D-15, -1.3D-16, -9.8D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.211618 1 P px 8 1.077166 1 P px - 13 0.280989 1 P pz 5 -0.263028 1 P px - 10 0.249808 1 P pz - - Vector 12 Occ=0.000000D+00 E= 1.952679D-01 - MO Center= 6.7D-16, -1.3D-16, -4.1D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.211209 1 P pz 10 1.076803 1 P pz - 11 -0.281438 1 P px 7 -0.262939 1 P pz - 8 -0.250207 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.383072D-01 - MO Center= 2.5D-15, 5.1D-15, 4.9D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.841131 1 P s 3 1.494986 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.564188D-01 - MO Center= 3.1D-16, 2.6D-16, 7.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.299322 1 P dxy 18 -0.880965 1 P dyz - 16 0.722083 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 5.564188D-01 - MO Center= 2.2D-16, 6.7D-16, 8.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.488714 1 P dyz 15 0.750761 1 P dxy - 16 0.468668 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 5.564188D-01 - MO Center= 3.3D-16, 2.8D-17, -6.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.500967 1 P dxz 15 -0.862515 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 5.564188D-01 - MO Center= 1.1D-16, -4.6D-16, 5.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.942481 1 P dyy 19 -0.753747 1 P dzz - 14 -0.188734 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 5.564188D-01 - MO Center= 9.0D-17, -2.8D-18, -1.6D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.981785 1 P dxx 19 -0.655017 1 P dzz - 17 -0.326769 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.143421D+00 - MO Center= -1.4D-17, -1.0D-16, -1.2D-16, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.893201 1 P s 14 2.589694 1 P dxx - 17 2.589694 1 P dyy 19 2.589694 1 P dzz - 2 0.631296 1 P s 1 0.203624 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.634004D+01 - MO Center= 8.6D-19, -2.4D-18, -7.9D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996887 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.370566D+00 - MO Center= -9.3D-17, -2.0D-16, -3.7D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044014 1 P s 1 0.298103 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.561370D+00 - MO Center= 9.1D-17, 8.8D-17, 1.3D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.588946 1 P pz 6 0.574454 1 P py - 5 0.560651 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.561370D+00 - MO Center= 3.3D-17, 2.1D-17, -8.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.774171 1 P pz 5 -0.584999 1 P px - 6 -0.222758 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.561370D+00 - MO Center= -8.8D-17, 4.9D-17, -4.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.782027 1 P py 5 -0.578473 1 P px - 7 -0.212102 1 P pz - - Vector 6 Occ=1.000000D+00 E=-4.372832D-01 - MO Center= -2.1D-16, -2.3D-16, -4.1D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.674287 1 P s 4 -0.455198 1 P s - 2 0.364475 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.327778D-01 - MO Center= 1.4D-16, 4.5D-16, 2.6D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.599743 1 P py 12 -0.361594 1 P py - 10 0.303143 1 P pz 8 0.226093 1 P px - 6 -0.216747 1 P py 13 -0.182769 1 P pz - - Vector 8 Occ=0.000000D+00 E=-1.327778D-01 - MO Center= -1.2D-16, -2.3D-16, 4.9D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.640161 1 P pz 13 -0.385963 1 P pz - 9 -0.295671 1 P py 7 -0.231354 1 P pz - 12 0.178265 1 P py - - Vector 9 Occ=0.000000D+00 E=-1.327778D-01 - MO Center= -1.3D-16, 1.5D-16, 8.5D-18, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.667914 1 P px 11 -0.402696 1 P px - 5 -0.241384 1 P px 9 -0.235780 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.545401D-01 - MO Center= -5.8D-17, 1.3D-15, -2.0D-16, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.214178 1 P py 9 1.150655 1 P py - 6 -0.286589 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.545401D-01 - MO Center= -6.2D-15, -3.8D-16, 3.2D-16, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.214311 1 P px 8 1.150781 1 P px - 5 -0.286621 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.545401D-01 - MO Center= -2.6D-16, -4.0D-16, -6.1D-15, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.214909 1 P pz 10 1.151348 1 P pz - 7 -0.286762 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.922581D-01 - MO Center= 6.4D-15, -2.8D-16, 5.4D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.835963 1 P s 3 1.550886 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.817607D-01 - MO Center= -5.3D-17, -5.3D-18, 4.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.706797 1 P dxz 18 -0.261203 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 6.817607D-01 - MO Center= -1.4D-16, 3.6D-16, -7.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.334384 1 P dxy 18 1.086073 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 6.817607D-01 - MO Center= 2.9D-17, 3.9D-16, -2.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.194168 1 P dyz 15 -0.890097 1 P dxy - 19 -0.477008 1 P dzz 14 0.358605 1 P dxx - 16 0.203429 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 6.817607D-01 - MO Center= -1.9D-16, -2.0D-16, -1.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.960252 1 P dyy 14 -0.715036 1 P dxx - 19 -0.245216 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 6.817607D-01 - MO Center= -3.1D-17, -4.3D-17, -3.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.837217 1 P dzz 15 -0.645483 1 P dxy - 14 -0.599325 1 P dxx 18 0.565011 1 P dyz - 17 -0.237892 1 P dyy 16 0.175161 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.188436D+00 - MO Center= -2.6D-17, -6.1D-18, -3.7D-17, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.869032 1 P s 14 2.590974 1 P dxx - 17 2.590974 1 P dyy 19 2.590974 1 P dzz - 2 0.625868 1 P s 1 0.201785 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 8 9 7 10 - overlap 1.000 1.000 0.998 0.949 0.947 1.000 0.813 0.910 0.748 0.992 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 16 15 14 17 18 19 - overlap 0.955 0.955 1.000 0.672 0.890 0.831 0.820 0.712 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 2.1s wall: 2.1s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.25000000 Hartree-Fock Exchange - 1.00000000 S12h (M Swart, Chem.Phys.Lett. (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.37705816 C8 coefficient - 1.07735222 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 289.2 - Time prior to 1st pass: 289.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1851444646 -3.41D+02 2.34D-02 3.00D-02 289.6 - 9.16D-03 1.40D-02 - d= 0,ls=0.0,diis 2 -341.2028979621 -1.78D-02 6.07D-03 2.59D-03 290.0 - 5.49D-03 2.33D-03 - d= 0,ls=0.0,diis 3 -341.2047351790 -1.84D-03 9.54D-04 9.12D-05 290.4 - 4.09D-04 5.62D-05 - d= 0,ls=0.0,diis 4 -341.2047791760 -4.40D-05 4.45D-05 9.91D-08 290.8 - 1.09D-04 5.63D-07 - d= 0,ls=0.0,diis 5 -341.2047795576 -3.82D-07 3.24D-06 4.49D-10 291.2 - 9.18D-06 2.99D-09 - - - Total DFT energy = -341.204779557622 - One electron energy = -471.469133101170 - Coulomb energy = 153.388821183272 - Exchange-Corr. energy = -23.124467639724 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989556 - - Total iterative time = 2.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.727084D+01 - MO Center= 1.2D-18, -4.4D-18, 2.3D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996885 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.665331D+00 - MO Center= 1.2D-16, -3.2D-17, -7.6D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.045998 1 P s 1 0.298899 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.788665D+00 - MO Center= -8.4D-17, -2.4D-17, 1.3D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.677910 1 P px 7 -0.594943 1 P pz - 6 0.422757 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.788665D+00 - MO Center= -5.0D-18, 3.3D-17, -5.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.801609 1 P py 5 -0.583587 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.788665D+00 - MO Center= 4.6D-17, 2.8D-17, 3.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.793216 1 P pz 5 0.438302 1 P px - 6 0.413452 1 P py - - Vector 6 Occ=1.000000D+00 E=-6.239268D-01 - MO Center= -4.9D-16, -2.0D-16, -1.2D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.580198 1 P s 4 -0.441825 1 P s - 2 0.352210 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.782782D-01 - MO Center= -2.7D-17, -7.8D-17, -1.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.592929 1 P py 8 -0.465216 1 P px - 12 -0.262962 1 P py 10 0.211535 1 P pz - 6 -0.207213 1 P py 11 0.206322 1 P px - 5 0.162581 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.782782D-01 - MO Center= 4.3D-16, 2.1D-16, -9.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.603767 1 P px 9 0.494713 1 P py - 11 -0.267769 1 P px 12 -0.219404 1 P py - 5 -0.211000 1 P px 6 -0.172889 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.782782D-01 - MO Center= -2.3D-17, -1.8D-16, 1.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.751351 1 P pz 13 -0.333222 1 P pz - 7 -0.262577 1 P pz 8 0.178261 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.303532D-01 - MO Center= 1.1D-15, 2.9D-15, -7.8D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.166717 1 P py 9 1.037586 1 P py - 11 0.431108 1 P px 8 0.383394 1 P px - 6 -0.252552 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.303532D-01 - MO Center= -1.2D-15, 5.0D-16, -2.9D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.166565 1 P px 8 1.037451 1 P px - 12 -0.431084 1 P py 9 -0.383372 1 P py - 5 -0.252519 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.303532D-01 - MO Center= 2.7D-16, -2.1D-16, -1.5D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.243666 1 P pz 10 1.106018 1 P pz - 7 -0.269208 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.756141D-01 - MO Center= 7.3D-17, -3.3D-15, 1.5D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.839310 1 P s 3 1.481090 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.242768D-01 - MO Center= -3.0D-17, 2.3D-16, 1.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.717651 1 P dyz 16 -0.219456 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 6.242768D-01 - MO Center= -2.8D-16, -9.5D-17, 4.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.706758 1 P dxz 18 0.218407 1 P dyz - 15 -0.190074 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 6.242768D-01 - MO Center= 1.9D-16, 3.6D-16, 3.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.706845 1 P dxy 16 0.192847 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 6.242768D-01 - MO Center= -1.2D-16, 6.0D-17, -5.2D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.946957 1 P dzz 14 -0.738183 1 P dxx - 17 -0.208774 1 P dyy 15 0.168707 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 6.242768D-01 - MO Center= -3.2D-17, 4.2D-17, -6.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.975510 1 P dyy 14 -0.661834 1 P dxx - 19 -0.313676 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.248524D+00 - MO Center= -1.2D-17, -5.4D-18, -3.1D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.896902 1 P s 14 2.589313 1 P dxx - 17 2.589313 1 P dyy 19 2.589313 1 P dzz - 2 0.630524 1 P s 1 0.203434 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.725823D+01 - MO Center= 1.6D-18, -9.4D-19, 2.2D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996927 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.652809D+00 - MO Center= -8.1D-17, -8.1D-17, -2.1D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.045425 1 P s 1 0.298595 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.768453D+00 - MO Center= 9.6D-17, 6.1D-17, 3.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.890092 1 P px 6 0.373881 1 P py - 7 0.244626 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.768453D+00 - MO Center= -2.1D-17, 3.7D-18, -2.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.890242 1 P pz 5 -0.357198 1 P px - 6 0.267902 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.768453D+00 - MO Center= -2.0D-17, -7.5D-18, 2.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.883365 1 P py 7 -0.373524 1 P pz - 5 -0.268399 1 P px - - Vector 6 Occ=1.000000D+00 E=-4.833355D-01 - MO Center= -8.5D-17, 7.2D-17, -2.9D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.658323 1 P s 4 -0.456915 1 P s - 2 0.360657 1 P s - - Vector 7 Occ=0.000000D+00 E=-9.702444D-02 - MO Center= 5.9D-17, -9.7D-17, -3.3D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.660976 1 P py 12 -0.473828 1 P py - 6 -0.243281 1 P py - - Vector 8 Occ=0.000000D+00 E=-9.702444D-02 - MO Center= 3.0D-17, -5.8D-17, -2.3D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.647809 1 P px 11 -0.464390 1 P px - 5 -0.238435 1 P px - - Vector 9 Occ=0.000000D+00 E=-9.702444D-02 - MO Center= -1.0D-16, -9.1D-17, -7.0D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.647644 1 P pz 13 -0.464271 1 P pz - 7 -0.238374 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.918579D-01 - MO Center= -6.8D-16, -4.4D-15, 9.1D-17, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.190261 1 P py 9 1.171569 1 P py - 6 -0.294298 1 P py 11 0.154652 1 P px - 8 0.152223 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.918579D-01 - MO Center= 4.6D-15, -5.1D-16, -2.7D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.188451 1 P px 8 1.169787 1 P px - 5 -0.293850 1 P px 12 -0.156395 1 P py - 9 -0.153939 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.918579D-01 - MO Center= 1.6D-16, 1.0D-16, 2.8D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.198225 1 P pz 10 1.179408 1 P pz - 7 -0.296267 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.282085D-01 - MO Center= -4.7D-15, 5.3D-15, -2.6D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.835600 1 P s 3 1.522221 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.446775D-01 - MO Center= 3.6D-17, 1.4D-16, 3.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.716738 1 P dyz 16 0.166960 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 7.446775D-01 - MO Center= 1.6D-16, -1.4D-17, -8.5D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.722138 1 P dxz 18 -0.159370 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 7.446775D-01 - MO Center= 2.7D-16, -3.1D-16, -2.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.697015 1 P dxy 19 0.175581 1 P dzz - - Vector 17 Occ=0.000000D+00 E= 7.446775D-01 - MO Center= -4.9D-17, 2.4D-16, 7.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.961782 1 P dxx 17 -0.711815 1 P dyy - 19 -0.249967 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 7.446775D-01 - MO Center= -1.9D-17, 5.7D-17, -1.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.952088 1 P dzz 17 -0.695777 1 P dyy - 15 -0.295467 1 P dxy 14 -0.256311 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.288992D+00 - MO Center= 5.1D-17, 3.6D-17, -4.8D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.878270 1 P s 14 2.590377 1 P dxx - 17 2.590377 1 P dyy 19 2.590377 1 P dzz - 2 0.626108 1 P s 1 0.201970 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 8 9 10 - overlap 1.000 1.000 0.664 0.908 0.745 1.000 0.741 0.698 0.894 0.969 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 14 15 16 18 17 19 - overlap 0.967 0.991 1.000 0.971 0.974 0.957 0.808 0.832 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7503 (Exact = 3.7500) - - - Task times cpu: 2.1s wall: 2.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 291.3 - Time prior to 1st pass: 291.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -340.3550879509 -3.40D+02 2.62D-02 5.60D-02 291.8 - 8.00D-03 3.84D-02 - d= 0,ls=0.0,diis 2 -340.3705419132 -1.55D-02 1.17D-02 5.49D-03 292.2 - 7.00D-03 2.71D-03 - d= 0,ls=0.0,diis 3 -340.3740145738 -3.47D-03 3.24D-03 1.03D-03 292.6 - 1.86D-03 6.29D-04 - d= 0,ls=0.0,diis 4 -340.3746035580 -5.89D-04 5.96D-05 2.24D-07 293.1 - 1.14D-05 1.53D-08 - d= 0,ls=0.0,diis 5 -340.3746037071 -1.49D-07 1.24D-06 3.44D-10 293.5 - 4.76D-06 1.15D-09 - - - Total DFT energy = -340.374603707052 - One electron energy = -471.294051804392 - Coulomb energy = 153.188888929765 - Exchange-Corr. energy = -22.269440832424 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989186 - - Total iterative time = 2.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.621093D+01 - MO Center= 1.6D-20, 2.6D-18, 4.3D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996504 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.329796D+00 - MO Center= -3.3D-17, -2.1D-18, 1.4D-18, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.040906 1 P s 1 0.297890 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.558586D+00 - MO Center= 2.2D-17, -9.7D-18, -2.2D-17, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.920085 1 P py 7 0.329685 1 P pz - 5 -0.184984 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.558586D+00 - MO Center= 1.2D-18, -5.2D-18, -3.3D-18, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.795979 1 P pz 5 -0.461517 1 P px - 6 -0.378004 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.558586D+00 - MO Center= 5.3D-18, -2.5D-17, -1.7D-18, r^2= 8.4D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.861540 1 P px 7 0.497185 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.364102D-01 - MO Center= -6.9D-16, -2.7D-16, 5.1D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.608503 1 P s 4 -0.441310 1 P s - 2 0.360255 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.277822D-01 - MO Center= 4.8D-17, 2.9D-16, 9.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.621221 1 P py 8 0.334527 1 P px - 10 0.326509 1 P pz 12 -0.282136 1 P py - 6 -0.219756 1 P py 11 -0.151930 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.277822D-01 - MO Center= -1.4D-16, -2.7D-17, 4.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.652689 1 P pz 9 -0.405941 1 P py - 13 -0.296427 1 P pz 7 -0.230887 1 P pz - 12 0.184364 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.277822D-01 - MO Center= 2.3D-16, -1.6D-16, -2.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.692014 1 P px 11 -0.314287 1 P px - 10 -0.267995 1 P pz 5 -0.244798 1 P px - 9 -0.231792 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.005571D-01 - MO Center= -2.4D-16, 1.5D-14, -1.9D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.241860 1 P py 9 1.109584 1 P py - 6 -0.272818 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.005571D-01 - MO Center= -5.1D-15, -2.2D-16, 3.2D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.039278 1 P px 8 0.928580 1 P px - 13 -0.680032 1 P pz 10 -0.607599 1 P pz - 5 -0.228314 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.005571D-01 - MO Center= 5.1D-15, 2.2D-16, 8.0D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.039452 1 P pz 10 0.928735 1 P pz - 11 0.679806 1 P px 8 0.607397 1 P px - 7 -0.228352 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.356370D-01 - MO Center= -4.0D-17, -1.5D-14, -1.2D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.839394 1 P s 3 1.512159 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.676886D-01 - MO Center= 6.5D-17, 5.9D-17, 2.9D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.651795 1 P dyz 15 0.418016 1 P dxy - 16 -0.287447 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 5.676886D-01 - MO Center= -1.7D-16, 3.4D-16, 1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.632031 1 P dxy 16 0.476915 1 P dxz - 18 -0.329392 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 5.676886D-01 - MO Center= 3.1D-16, -8.2D-19, 1.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.634456 1 P dxz 15 -0.397749 1 P dxy - 18 0.389337 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 5.676886D-01 - MO Center= 3.8D-16, 8.4D-17, -1.0D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.996776 1 P dxx 19 -0.523415 1 P dzz - 17 -0.473361 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 5.676886D-01 - MO Center= 2.4D-17, -2.9D-17, 3.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.878834 1 P dyy 19 -0.847539 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.142020D+00 - MO Center= 9.1D-17, 9.5D-17, 9.6D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.886421 1 P s 14 2.590267 1 P dxx - 17 2.590267 1 P dyy 19 2.590267 1 P dzz - 2 0.633791 1 P s 1 0.204713 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.619918D+01 - MO Center= -4.1D-20, -3.8D-18, -2.2D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996528 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.317555D+00 - MO Center= 7.4D-17, -3.8D-17, -7.0D-18, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.041345 1 P s 1 0.297989 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.542130D+00 - MO Center= 1.8D-17, 6.4D-18, 2.5D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.736803 1 P pz 6 0.512784 1 P py - 5 0.430066 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.542130D+00 - MO Center= -8.5D-17, 4.0D-18, -3.2D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.777602 1 P px 7 -0.589864 1 P pz - 6 0.195391 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.542130D+00 - MO Center= -3.8D-17, 1.4D-17, 1.9D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.830457 1 P py 5 -0.448509 1 P px - 7 -0.316171 1 P pz - - Vector 6 Occ=1.000000D+00 E=-4.346338D-01 - MO Center= -1.9D-16, 1.4D-17, 1.8D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.641959 1 P s 4 -0.456574 1 P s - 2 0.363424 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.319614D-01 - MO Center= 5.1D-17, 2.7D-18, 2.1D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.683347 1 P py 12 -0.388832 1 P py - 6 -0.245778 1 P py 10 -0.214315 1 P pz - - Vector 8 Occ=0.000000D+00 E=-1.319614D-01 - MO Center= 3.8D-16, -1.1D-16, -1.8D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.644885 1 P px 11 -0.366947 1 P px - 10 -0.272185 1 P pz 5 -0.231945 1 P px - 9 -0.184006 1 P py 13 0.154876 1 P pz - - Vector 9 Occ=0.000000D+00 E=-1.319614D-01 - MO Center= -2.8D-16, -4.1D-16, -4.1D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.635456 1 P pz 13 -0.361582 1 P pz - 8 0.311476 1 P px 7 -0.228553 1 P pz - 11 -0.177234 1 P px 9 0.151652 1 P py - - Vector 10 Occ=0.000000D+00 E= 2.600291D-01 - MO Center= 5.6D-17, 1.9D-15, -2.2D-16, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.220885 1 P py 9 1.142762 1 P py - 6 -0.283939 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.600291D-01 - MO Center= 9.9D-16, 7.0D-16, 7.3D-15, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.207103 1 P pz 10 1.129862 1 P pz - 7 -0.280734 1 P pz 11 0.183065 1 P px - 8 0.171351 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.600291D-01 - MO Center= -2.1D-15, -9.2D-17, 2.8D-16, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.210147 1 P px 8 1.132711 1 P px - 5 -0.281442 1 P px 13 -0.183015 1 P pz - 10 -0.171304 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.051199D-01 - MO Center= 7.8D-16, -2.2D-15, -7.2D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.835644 1 P s 3 1.536447 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.771390D-01 - MO Center= -6.9D-17, 1.6D-16, 1.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.567818 1 P dyz 15 -0.652826 1 P dxy - 19 0.181673 1 P dzz 14 -0.155517 1 P dxx - - Vector 15 Occ=0.000000D+00 E= 6.771390D-01 - MO Center= 2.7D-16, 6.9D-17, 6.6D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.560730 1 P dxz 15 0.694460 1 P dxy - 18 0.286045 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 6.771390D-01 - MO Center= 2.3D-16, 7.8D-17, 3.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.435432 1 P dxy 16 -0.750750 1 P dxz - 18 0.610837 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 6.771390D-01 - MO Center= -2.5D-16, 7.5D-17, -2.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.925055 1 P dzz 14 -0.743029 1 P dxx - 18 -0.294686 1 P dyz 17 -0.182026 1 P dyy - 15 0.175625 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 6.771390D-01 - MO Center= -1.2D-16, -1.7D-17, -8.2D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.982942 1 P dyy 14 -0.650380 1 P dxx - 19 -0.332562 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.204754D+00 - MO Center= -2.9D-17, 3.3D-17, 5.2D-17, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.876565 1 P s 14 2.590759 1 P dxx - 17 2.590759 1 P dyy 19 2.590759 1 P dzz - 2 0.630860 1 P s 1 0.203756 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 9 7 8 10 - overlap 1.000 1.000 0.750 0.911 0.742 1.000 0.721 0.719 0.997 0.997 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 11 13 14 16 15 17 18 19 - overlap 0.908 0.907 1.000 0.783 0.594 0.796 0.767 0.778 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7501 (Exact = 3.7500) - - - Task times cpu: 2.3s wall: 2.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA11 (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 293.6 - Time prior to 1st pass: 293.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1773918678 -3.41D+02 3.14D-02 5.92D-02 294.1 - 3.89D-03 1.96D-02 - d= 0,ls=0.0,diis 2 -341.1929467873 -1.56D-02 1.64D-02 1.20D-02 294.5 - 6.86D-03 3.77D-03 - d= 0,ls=0.0,diis 3 -341.1997091343 -6.76D-03 4.49D-03 2.02D-03 295.0 - 1.24D-03 7.65D-04 - d= 0,ls=0.0,diis 4 -341.2008318591 -1.12D-03 1.93D-04 1.40D-06 295.4 - 4.35D-04 7.97D-06 - d= 0,ls=0.0,diis 5 -341.2008363617 -4.50D-06 9.03D-06 1.02D-08 295.8 - 9.26D-05 8.97D-07 - d= 0,ls=0.0,diis 6 -341.2008364740 -1.12D-07 9.44D-06 6.09D-09 296.3 - 1.26D-05 1.08D-08 - d= 0,ls=0.0,diis 7 -341.2008364793 -5.25D-09 5.95D-07 3.45D-11 296.7 - 4.19D-07 1.96D-11 - - - Total DFT energy = -341.200836479274 - One electron energy = -471.377942295586 - Coulomb energy = 153.286834785132 - Exchange-Corr. energy = -23.109728968821 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989817 - - Total iterative time = 3.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.643624D+01 - MO Center= -4.0D-18, -8.1D-19, 6.1D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996687 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.359447D+00 - MO Center= 1.0D-16, 4.0D-17, -2.1D-16, r^2= 9.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.040755 1 P s 1 0.297415 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.596639D+00 - MO Center= -1.5D-16, 3.9D-17, 1.5D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.742041 1 P px 7 -0.659862 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.596639D+00 - MO Center= 1.6D-17, -5.3D-17, 5.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.617961 1 P pz 6 0.600049 1 P py - 5 -0.498142 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.596639D+00 - MO Center= -1.1D-17, -4.8D-17, -3.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.791191 1 P py 5 0.437391 1 P px - 7 0.415675 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.470264D-01 - MO Center= 3.3D-16, 1.6D-17, -1.5D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.629367 1 P s 4 -0.418807 1 P s - 2 0.361191 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.351347D-01 - MO Center= 8.5D-17, 5.8D-17, 6.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.644667 1 P pz 8 0.447069 1 P px - 13 -0.281438 1 P pz 7 -0.226726 1 P pz - 11 -0.195174 1 P px 5 -0.157232 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.351347D-01 - MO Center= -5.3D-16, 4.8D-18, 5.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.640736 1 P px 10 -0.432903 1 P pz - 11 -0.279722 1 P px 5 -0.225344 1 P px - 13 0.188990 1 P pz 7 0.152250 1 P pz - - Vector 9 Occ=1.000000D+00 E=-2.351347D-01 - MO Center= -3.6D-17, -2.5D-16, 4.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.771529 1 P py 12 -0.336821 1 P py - 6 -0.271343 1 P py - - Vector 10 Occ=0.000000D+00 E= 1.642468D-01 - MO Center= 3.9D-15, -4.8D-16, 2.8D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.226520 1 P px 8 1.087356 1 P px - 5 -0.266248 1 P px 13 0.153037 1 P pz - - Vector 11 Occ=0.000000D+00 E= 1.642468D-01 - MO Center= 7.8D-17, 1.1D-15, -1.5D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.235239 1 P py 9 1.095085 1 P py - 6 -0.268140 1 P py 11 0.152650 1 P px - - Vector 12 Occ=0.000000D+00 E= 1.642468D-01 - MO Center= 5.6D-16, -1.0D-16, -5.6D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.235191 1 P pz 10 1.095042 1 P pz - 7 -0.268130 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.477841D-01 - MO Center= -4.5D-15, -4.6D-16, 4.9D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.844441 1 P s 3 1.558971 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.541658D-01 - MO Center= 1.2D-17, -8.9D-17, 6.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.724102 1 P dyz - - Vector 15 Occ=0.000000D+00 E= 5.541658D-01 - MO Center= 3.9D-16, 2.2D-16, 2.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.217150 1 P dxy 16 1.219938 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 5.541658D-01 - MO Center= 1.7D-16, 3.3D-17, -3.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -1.226179 1 P dxz 15 1.216412 1 P dxy - - Vector 17 Occ=0.000000D+00 E= 5.541658D-01 - MO Center= -4.7D-18, -2.7D-17, -5.0D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.951401 1 P dxx 19 -0.714466 1 P dzz - 17 -0.236935 1 P dyy 15 0.193298 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 5.541658D-01 - MO Center= 4.8D-17, -3.7D-17, -1.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.970063 1 P dyy 19 -0.693259 1 P dzz - 14 -0.276804 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.083144D+00 - MO Center= 1.5D-16, -2.9D-17, -4.1D-17, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.872009 1 P s 14 2.591367 1 P dxx - 17 2.591367 1 P dyy 19 2.591367 1 P dzz - 2 0.633371 1 P s 1 0.203776 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.642363D+01 - MO Center= 3.5D-19, -1.1D-18, 1.1D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996694 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.341848D+00 - MO Center= 3.3D-17, -1.6D-16, -9.2D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.043884 1 P s 1 0.298461 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.576161D+00 - MO Center= -2.7D-17, -1.3D-17, 2.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.929455 1 P px 6 0.319381 1 P py - 7 -0.166749 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.576161D+00 - MO Center= -3.1D-17, 9.1D-17, 1.3D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.804903 1 P pz 6 0.585328 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.576161D+00 - MO Center= -8.5D-17, -2.8D-17, -1.2D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.741001 1 P py 7 -0.563934 1 P pz - 5 -0.355797 1 P px - - Vector 6 Occ=1.000000D+00 E=-4.454518D-01 - MO Center= -2.3D-16, -5.1D-16, -6.2D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.560586 1 P s 4 -0.510934 1 P s - 2 0.355430 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.535639D-01 - MO Center= -3.7D-16, 1.2D-16, -1.9D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.585255 1 P px 11 -0.378939 1 P px - 9 -0.326813 1 P py 5 -0.211415 1 P px - 12 0.211604 1 P py 10 0.165238 1 P pz - - Vector 8 Occ=0.000000D+00 E=-1.535639D-01 - MO Center= -1.7D-16, 2.9D-17, 3.8D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.477451 1 P pz 9 -0.365708 1 P py - 8 -0.339016 1 P px 13 -0.309139 1 P pz - 12 0.236788 1 P py 11 0.219506 1 P px - 7 -0.172472 1 P pz - - Vector 9 Occ=0.000000D+00 E=-1.535639D-01 - MO Center= 7.8D-17, 8.2D-16, 8.7D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.485886 1 P py 10 0.470500 1 P pz - 12 -0.314600 1 P py 13 -0.304638 1 P pz - 6 -0.175519 1 P py 7 -0.169961 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.471388D-01 - MO Center= -8.6D-15, -6.4D-15, -9.7D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.821245 1 P s 3 1.431699 1 P s - 14 -0.175389 1 P dxx 17 -0.175389 1 P dyy - 19 -0.175389 1 P dzz - - Vector 11 Occ=0.000000D+00 E= 2.723173D-01 - MO Center= 8.0D-15, 6.1D-16, -8.3D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.204546 1 P px 8 1.159363 1 P px - 5 -0.287604 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.723173D-01 - MO Center= -5.4D-16, 5.5D-15, 1.9D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.208691 1 P py 9 1.163352 1 P py - 6 -0.288593 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.723173D-01 - MO Center= 8.9D-16, -4.4D-17, 1.0D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.207373 1 P pz 10 1.162084 1 P pz - 7 -0.288279 1 P pz - - Vector 14 Occ=0.000000D+00 E= 6.657938D-01 - MO Center= 1.2D-16, -5.4D-16, -1.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.581421 1 P dyz 15 -0.624608 1 P dxy - 16 0.327257 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 6.657938D-01 - MO Center= 1.5D-16, 4.9D-16, 5.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.242096 1 P dxy 16 1.180805 1 P dxz - 18 0.246147 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 6.657938D-01 - MO Center= 1.7D-16, 1.7D-16, -2.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.223847 1 P dxz 15 -1.032228 1 P dxy - 18 -0.660761 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 6.657938D-01 - MO Center= -9.2D-17, 5.0D-16, -7.1D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.993639 1 P dyy 14 -0.591647 1 P dxx - 19 -0.401992 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 6.657938D-01 - MO Center= -2.7D-16, 5.4D-18, 1.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.915208 1 P dzz 14 -0.805805 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.173051D+00 - MO Center= -1.4D-17, -5.4D-17, -1.1D-16, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.911131 1 P s 14 2.587590 1 P dxx - 17 2.587590 1 P dyy 19 2.587590 1 P dzz - 2 0.631605 1 P s 1 0.205032 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 9 8 8 11 - overlap 1.000 1.000 0.786 0.978 0.779 0.999 0.717 0.683 0.681 0.958 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 12 13 10 14 15 16 18 17 19 - overlap 0.978 0.975 0.998 0.891 0.988 0.900 0.933 0.937 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7526 (Exact = 3.7500) - - - Task times cpu: 3.2s wall: 3.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.40150000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 296.8 - Time prior to 1st pass: 296.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1921674677 -3.41D+02 2.06D-02 2.48D-02 297.3 - 6.72D-03 7.91D-03 - d= 0,ls=0.0,diis 2 -341.2092363722 -1.71D-02 3.48D-03 1.12D-03 297.7 - 4.45D-03 1.78D-03 - d= 0,ls=0.0,diis 3 -341.2101416996 -9.05D-04 7.31D-04 4.69D-05 298.2 - 2.37D-04 2.03D-05 - d= 0,ls=0.0,diis 4 -341.2101704302 -2.87D-05 8.90D-05 2.52D-07 298.6 - 1.44D-04 8.74D-07 - d= 0,ls=0.0,diis 5 -341.2101712263 -7.96D-07 3.74D-06 8.23D-10 299.1 - 6.08D-06 1.72D-09 - - - Total DFT energy = -341.210171226295 - One electron energy = -471.408262655547 - Coulomb energy = 153.325986435422 - Exchange-Corr. energy = -23.127895006170 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989475 - - Total iterative time = 2.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.784799D+01 - MO Center= 2.9D-19, -1.2D-18, -4.5D-19, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996963 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.846449D+00 - MO Center= 1.4D-18, -9.9D-17, 1.5D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.046766 1 P s 1 0.299064 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.920080D+00 - MO Center= -3.0D-17, 4.1D-17, -8.6D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.980431 1 P pz 5 -0.176583 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.920080D+00 - MO Center= 1.3D-17, 2.8D-17, 1.8D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.956005 1 P py 5 0.272107 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.920080D+00 - MO Center= 7.4D-18, 2.6D-18, -1.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.942160 1 P px 6 -0.280143 1 P py - 7 0.163535 1 P pz - - Vector 6 Occ=1.000000D+00 E=-6.681523D-01 - MO Center= -4.3D-17, 1.5D-16, 1.0D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.576971 1 P s 4 -0.447457 1 P s - 2 0.351040 1 P s - - Vector 7 Occ=1.000000D+00 E=-3.025298D-01 - MO Center= -1.8D-16, -2.0D-17, -5.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.509408 1 P px 10 0.473728 1 P pz - 9 -0.355859 1 P py 11 -0.227355 1 P px - 13 -0.211430 1 P pz 5 -0.177674 1 P px - 7 -0.165229 1 P pz 12 0.158824 1 P py - - Vector 8 Occ=1.000000D+00 E=-3.025298D-01 - MO Center= 8.6D-17, -1.7D-16, 3.8D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.598689 1 P pz 8 -0.494022 1 P px - 13 -0.267202 1 P pz 11 0.220488 1 P px - 7 -0.208814 1 P pz 5 0.172307 1 P px - - Vector 9 Occ=1.000000D+00 E=-3.025298D-01 - MO Center= 4.4D-17, 5.8D-18, -5.1D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.689819 1 P py 8 0.327103 1 P px - 12 -0.307874 1 P py 6 -0.240598 1 P py - 10 0.166445 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.543041D-01 - MO Center= 1.7D-15, -4.0D-16, -5.0D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.231296 1 P px 8 1.096397 1 P px - 5 -0.266467 1 P px 12 -0.170763 1 P py - 9 -0.152055 1 P py - - Vector 11 Occ=0.000000D+00 E= 2.543041D-01 - MO Center= 4.5D-16, 4.0D-15, -3.1D-17, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.230604 1 P py 9 1.095780 1 P py - 6 -0.266317 1 P py 11 0.171684 1 P px - 8 0.152874 1 P px - - Vector 12 Occ=0.000000D+00 E= 2.543041D-01 - MO Center= -6.4D-17, 6.4D-17, 1.8D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.242226 1 P pz 10 1.106129 1 P pz - 7 -0.268832 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.006243D-01 - MO Center= -2.3D-15, -3.7D-15, -1.7D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.837956 1 P s 3 1.468569 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.680452D-01 - MO Center= 4.6D-17, 2.1D-16, -1.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.713450 1 P dyz 16 0.185150 1 P dxz - 15 -0.160219 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 6.680452D-01 - MO Center= 1.8D-16, 4.5D-17, 1.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.604245 1 P dxz 15 0.642900 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 6.680452D-01 - MO Center= 5.9D-17, 1.0D-16, 3.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.959275 1 P dyy 14 -0.722845 1 P dxx - 19 -0.236430 1 P dzz - - Vector 17 Occ=0.000000D+00 E= 6.680452D-01 - MO Center= 3.3D-16, 2.2D-16, 2.9D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.910259 1 P dxy 19 -0.801537 1 P dzz - 14 0.556560 1 P dxx 16 -0.343801 1 P dxz - 17 0.244977 1 P dyy 18 0.169586 1 P dyz - - Vector 18 Occ=0.000000D+00 E= 6.680452D-01 - MO Center= -3.9D-17, 6.0D-17, 7.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.315609 1 P dxy 19 0.548464 1 P dzz - 16 -0.523332 1 P dxz 14 -0.408002 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.321011D+00 - MO Center= 2.9D-17, 3.3D-17, 3.5D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.900296 1 P s 14 2.588953 1 P dxx - 17 2.588953 1 P dyy 19 2.588953 1 P dzz - 2 0.630013 1 P s 1 0.203276 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.783160D+01 - MO Center= 1.3D-18, -1.3D-18, -3.0D-20, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997008 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.827993D+00 - MO Center= 2.8D-17, -1.2D-17, 5.2D-18, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.046616 1 P s 1 0.298886 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.892985D+00 - MO Center= 4.5D-18, -8.8D-18, -3.2D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.855388 1 P px 7 -0.510323 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.892985D+00 - MO Center= 1.1D-17, -5.7D-17, 2.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.989915 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.892985D+00 - MO Center= -8.6D-17, -2.2D-17, -1.5D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.849317 1 P pz 5 0.508772 1 P px - - Vector 6 Occ=1.000000D+00 E=-5.175750D-01 - MO Center= 1.6D-16, 1.8D-16, -7.7D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.634263 1 P s 4 -0.478951 1 P s - 2 0.357763 1 P s - - Vector 7 Occ=0.000000D+00 E=-8.963418D-02 - MO Center= -1.9D-17, -1.1D-16, 1.1D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.535927 1 P pz 13 -0.466428 1 P pz - 8 -0.264011 1 P px 11 0.229774 1 P px - 7 -0.202423 1 P pz - - Vector 8 Occ=0.000000D+00 E=-8.963418D-02 - MO Center= 2.1D-17, -8.7D-17, -8.7D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.541491 1 P py 12 -0.471270 1 P py - 10 0.206899 1 P pz 6 -0.204525 1 P py - 8 0.184591 1 P px 13 -0.180068 1 P pz - 11 -0.160653 1 P px - - Vector 9 Occ=0.000000D+00 E=-8.963418D-02 - MO Center= -2.7D-17, -2.0D-17, 5.9D-18, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.516059 1 P px 11 -0.449136 1 P px - 9 -0.252404 1 P py 12 0.219672 1 P py - 10 0.200170 1 P pz 5 -0.194919 1 P px - 13 -0.174211 1 P pz - - Vector 10 Occ=0.000000D+00 E= 3.010351D-01 - MO Center= 8.2D-16, -1.1D-15, -5.1D-17, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.109179 1 P py 12 1.078903 1 P py - 8 -0.485727 1 P px 11 -0.472469 1 P px - 6 -0.281433 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.010351D-01 - MO Center= -2.9D-15, -1.5D-15, 3.6D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.104784 1 P px 11 1.074628 1 P px - 9 0.484191 1 P py 12 0.470975 1 P py - 5 -0.280318 1 P px - - Vector 12 Occ=0.000000D+00 E= 3.010351D-01 - MO Center= -2.2D-16, -9.1D-17, -3.2D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.206222 1 P pz 13 1.173297 1 P pz - 7 -0.306056 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.344973D-01 - MO Center= 2.4D-15, 3.1D-15, 2.7D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.830000 1 P s 3 1.480933 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.794278D-01 - MO Center= 2.1D-16, 5.0D-16, 3.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.576889 1 P dyz 15 0.680743 1 P dxy - 16 0.222448 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 7.794278D-01 - MO Center= -1.5D-16, -3.9D-18, 7.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.591343 1 P dxy 18 -0.681396 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 7.794278D-01 - MO Center= -7.7D-17, 1.7D-17, -5.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.716981 1 P dxz 18 -0.220539 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 7.794278D-01 - MO Center= -3.8D-16, -2.6D-16, 6.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.954194 1 P dxx 17 -0.735574 1 P dyy - 19 -0.218620 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 7.794278D-01 - MO Center= -1.1D-16, 4.9D-17, -1.8D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.975508 1 P dzz 17 -0.677137 1 P dyy - 14 -0.298372 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.354225D+00 - MO Center= -3.9D-17, -3.6D-17, 1.0D-17, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.891371 1 P s 14 2.589208 1 P dxx - 17 2.589208 1 P dyy 19 2.589208 1 P dzz - 2 0.625956 1 P s 1 0.202276 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 9 7 8 11 - overlap 1.000 1.000 0.746 0.934 0.732 1.000 0.931 0.917 0.974 0.837 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 10 12 13 14 16 17 18 15 19 - overlap 0.842 0.984 1.000 0.878 0.916 0.896 0.730 0.659 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 2.3s wall: 2.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SSB-D (M Swart, M Sola, FM Bickelhaupt, J.Chem.Phys. 131, 094103 (2009) doi:10.1063/1.3213193) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 299.2 - Time prior to 1st pass: 299.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12859000 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -342.4981421638 -3.42D+02 2.92D-02 2.99D-02 299.6 - 1.21D-02 7.48D-03 - d= 0,ls=0.0,diis 2 -342.5147386203 -1.66D-02 9.68D-03 7.01D-03 300.0 - 6.94D-03 4.75D-03 - d= 0,ls=0.0,diis 3 -342.5198561512 -5.12D-03 3.54D-04 2.47D-05 300.4 - 2.29D-04 2.33D-05 - d= 0,ls=0.0,diis 4 -342.5198647073 -8.56D-06 7.40D-05 3.78D-07 300.8 - 2.09D-05 7.91D-08 - d= 0,ls=0.0,diis 5 -342.5198649760 -2.69D-07 5.55D-07 5.53D-11 301.2 - 2.42D-06 2.80D-10 - - - Total DFT energy = -342.519864975965 - One electron energy = -471.685943357362 - Coulomb energy = 153.635011154501 - Exchange-Corr. energy = -24.468932773105 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999990005 - - Total iterative time = 2.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.664322D+01 - MO Center= 1.7D-18, 2.4D-18, 3.7D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997365 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.452256D+00 - MO Center= 4.3D-17, -5.1D-17, -1.3D-16, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.050088 1 P s 1 0.299096 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.614248D+00 - MO Center= 3.9D-18, -2.0D-17, 1.4D-16, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.962765 1 P pz 6 -0.204406 1 P py - 5 0.158418 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.614248D+00 - MO Center= -6.1D-17, -3.2D-18, 4.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.959495 1 P px 7 -0.197189 1 P pz - 6 -0.185150 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.614248D+00 - MO Center= -4.2D-17, 9.2D-17, -2.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.957983 1 P py 5 0.219244 1 P px - 7 0.167315 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.567880D-01 - MO Center= -5.1D-16, -5.2D-16, -8.8D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.575594 1 P s 4 -0.427195 1 P s - 2 0.347976 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.410737D-01 - MO Center= -1.9D-16, -1.8D-16, 8.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.784021 1 P pz 13 -0.337410 1 P pz - 7 -0.271829 1 P pz - - Vector 8 Occ=1.000000D+00 E=-2.410737D-01 - MO Center= -3.6D-16, 2.9D-16, 8.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.695204 1 P py 8 -0.373586 1 P px - 12 -0.299187 1 P py 6 -0.241035 1 P py - 11 0.160776 1 P px - - Vector 9 Occ=1.000000D+00 E=-2.410737D-01 - MO Center= 6.3D-16, 3.8D-16, 5.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.691632 1 P px 9 0.369581 1 P py - 11 -0.297650 1 P px 5 -0.239797 1 P px - 12 -0.159053 1 P py - - Vector 10 Occ=0.000000D+00 E= 1.936963D-01 - MO Center= -1.7D-15, -6.5D-15, -1.6D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.146404 1 P pz 10 1.013534 1 P pz - 12 0.473006 1 P py 9 0.418184 1 P py - 7 -0.244957 1 P pz - - Vector 11 Occ=0.000000D+00 E= 1.936963D-01 - MO Center= 8.7D-17, -3.6D-15, 1.4D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.152557 1 P py 9 1.018974 1 P py - 13 -0.469484 1 P pz 10 -0.415070 1 P pz - 6 -0.246271 1 P py - - Vector 12 Occ=0.000000D+00 E= 1.936963D-01 - MO Center= -9.1D-15, -1.1D-16, 9.8D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.238783 1 P px 8 1.095206 1 P px - 5 -0.264696 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.360093D-01 - MO Center= 1.0D-14, 1.0D-14, 1.3D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.842740 1 P s 3 1.484760 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.492839D-01 - MO Center= -6.3D-18, 1.3D-16, 7.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.722845 1 P dyz 16 0.166894 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 5.492839D-01 - MO Center= 2.1D-16, 2.1D-17, 2.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.687027 1 P dxz 15 0.359208 1 P dxy - 18 -0.151952 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 5.492839D-01 - MO Center= 9.1D-17, 3.8D-16, -7.7D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.688942 1 P dxy 16 -0.353494 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 5.492839D-01 - MO Center= 1.6D-17, 3.5D-16, 3.8D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.878570 1 P dxx 17 -0.848551 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 5.492839D-01 - MO Center= 1.5D-18, 9.6D-17, 2.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.999105 1 P dzz 17 -0.524187 1 P dyy - 14 -0.474918 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.142602D+00 - MO Center= -2.0D-17, -1.9D-18, -1.5D-16, r^2= 7.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.896002 1 P s 14 2.589251 1 P dxx - 17 2.589251 1 P dyy 19 2.589251 1 P dzz - 2 0.626371 1 P s 1 0.201628 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.663553D+01 - MO Center= 2.3D-18, -2.1D-18, -1.9D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.997406 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.446216D+00 - MO Center= -3.4D-17, -5.8D-17, 5.8D-17, r^2= 8.9D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.048925 1 P s 1 0.298611 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.601890D+00 - MO Center= 7.4D-17, 2.9D-17, -6.7D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.662057 1 P pz 5 0.648192 1 P px - 6 0.367884 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.601890D+00 - MO Center= -1.6D-17, 1.3D-17, -1.3D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.716410 1 P pz 5 0.689160 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.601890D+00 - MO Center= -4.1D-17, 2.0D-17, 5.4D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.923496 1 P py 5 -0.314193 1 P px - 7 0.205545 1 P pz - - Vector 6 Occ=1.000000D+00 E=-4.367257D-01 - MO Center= -1.3D-16, -3.4D-16, -8.8D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.663017 1 P s 4 -0.461523 1 P s - 2 0.359167 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.324077D-01 - MO Center= 7.0D-17, 2.1D-16, 9.6D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.669530 1 P pz 13 -0.424885 1 P pz - 7 -0.241070 1 P pz 9 0.179727 1 P py - - Vector 8 Occ=0.000000D+00 E=-1.324077D-01 - MO Center= 9.5D-17, 5.0D-17, -2.3D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.553850 1 P px 9 0.391988 1 P py - 11 -0.351474 1 P px 12 -0.248756 1 P py - 5 -0.199418 1 P px 10 -0.153567 1 P pz - - Vector 9 Occ=0.000000D+00 E=-1.324077D-01 - MO Center= -1.6D-16, 4.9D-17, -1.6D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.545922 1 P py 8 -0.416920 1 P px - 12 -0.346443 1 P py 11 0.264578 1 P px - 6 -0.196564 1 P py 5 0.150115 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.530972D-01 - MO Center= 1.1D-15, 3.4D-16, -9.6D-15, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.205562 1 P pz 10 1.155271 1 P pz - 7 -0.286223 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.530972D-01 - MO Center= -2.6D-17, 5.4D-16, 3.2D-17, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.212347 1 P py 9 1.161773 1 P py - 6 -0.287834 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.530972D-01 - MO Center= 1.1D-15, -3.3D-17, 1.2D-16, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.206726 1 P px 8 1.156386 1 P px - 5 -0.286499 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.911405D-01 - MO Center= -2.6D-15, -6.4D-16, 9.3D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.834395 1 P s 3 1.545367 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.875709D-01 - MO Center= 6.0D-17, 9.0D-17, 2.4D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.709129 1 P dyz 15 0.190820 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 6.875709D-01 - MO Center= 1.7D-16, 4.6D-17, 1.5D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.505834 1 P dxz 15 0.776538 1 P dxy - 14 0.203126 1 P dxx - - Vector 16 Occ=0.000000D+00 E= 6.875709D-01 - MO Center= -1.7D-16, -2.6D-16, 9.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.385175 1 P dxy 16 -0.845116 1 P dxz - 14 0.280426 1 P dxx 19 -0.278946 1 P dzz - 18 -0.232738 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 6.875709D-01 - MO Center= 8.4D-17, -9.9D-17, 1.1D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.919791 1 P dzz 17 -0.711984 1 P dyy - 15 0.425064 1 P dxy 14 -0.207806 1 P dxx - - Vector 18 Occ=0.000000D+00 E= 6.875709D-01 - MO Center= 1.2D-16, -8.6D-18, 3.5D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.913598 1 P dxx 17 -0.694253 1 P dyy - 15 -0.511065 1 P dxy 19 -0.219345 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.191794D+00 - MO Center= 5.8D-17, -5.5D-17, -1.1D-16, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.871368 1 P s 14 2.590692 1 P dxx - 17 2.590692 1 P dyy 19 2.590692 1 P dzz - 2 0.620997 1 P s 1 0.199815 1 P s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 7 9 8 10 - overlap 1.000 1.000 0.788 0.689 0.856 1.000 0.926 0.968 0.933 0.884 - - - alpha 11 12 13 14 15 16 17 18 19 - beta 11 12 13 14 15 16 18 17 19 - overlap 0.904 0.974 1.000 0.974 0.942 0.878 0.951 0.922 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7507 (Exact = 3.7500) - - - Task times cpu: 2.2s wall: 2.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 15 - Alpha electrons : 9 - Beta electrons : 6 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 19 - number of shells: 8 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.33 - Short-Range HF : T - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - P 1.00 88 6.0 590 - Grid pruning is: on - Number of quadrature shells: 88 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.25000000 Hartree-Fock Exchange - 1.00000000 HSE (J Heyd, GE Scuseria, M Ernzerhof, J.Chem.Phys. 118, 8207 (2003) doi:10.1063/1.2204597) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.33 - Short-Range HF : T - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -340.59105084 - - Non-variational initial energy - ------------------------------ - - Total energy = -340.302856 - 1-e energy = -471.084403 - 2-e energy = 130.781547 - HOMO = -0.168362 - LUMO = -0.168362 - - Time after variat. SCF: 301.3 - Time prior to 1st pass: 301.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12860840 - Stack Space remaining (MW): 13.11 13106944 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1171344209 -3.41D+02 2.58D-02 3.28D-02 301.7 - 7.95D-03 1.48D-02 - d= 0,ls=0.0,diis 2 -341.1321684882 -1.50D-02 9.28D-03 4.89D-03 302.0 - 6.28D-03 3.07D-03 - d= 0,ls=0.0,diis 3 -341.1356419232 -3.47D-03 1.53D-03 2.32D-04 302.4 - 8.01D-04 1.49D-04 - d= 0,ls=0.0,diis 4 -341.1357637491 -1.22D-04 2.31D-05 3.45D-08 302.8 - 4.89D-05 1.14D-07 - d= 0,ls=0.0,diis 5 -341.1357638262 -7.71D-08 1.17D-06 2.16D-10 303.2 - 5.00D-06 1.18D-09 - - - Total DFT energy = -341.135763826159 - One electron energy = -471.438286759600 - Coulomb energy = 153.353601169054 - Exchange-Corr. energy = -23.051078235612 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 14.999999989353 - - Total iterative time = 1.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.723494D+01 - MO Center= -2.6D-18, 1.4D-18, -3.2D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996793 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.607013D+00 - MO Center= -5.9D-17, -1.1D-16, 1.7D-16, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044717 1 P s 1 0.298655 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.748013D+00 - MO Center= -3.1D-17, 1.1D-16, -4.7D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.740982 1 P py 7 -0.652921 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.748013D+00 - MO Center= -4.8D-18, -3.0D-17, -4.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.706003 1 P pz 6 0.544841 1 P py - 5 -0.443538 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.748013D+00 - MO Center= 9.1D-17, -4.0D-17, 4.1D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.882402 1 P px 6 0.382246 1 P py - 7 0.259369 1 P pz - - Vector 6 Occ=1.000000D+00 E=-5.755894D-01 - MO Center= 2.5D-16, 7.4D-17, -1.3D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.602901 1 P s 4 -0.434501 1 P s - 2 0.355222 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.430621D-01 - MO Center= -6.1D-18, 7.7D-17, -8.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.744019 1 P pz 13 -0.334273 1 P pz - 7 -0.260497 1 P pz 8 0.233368 1 P px - - Vector 8 Occ=1.000000D+00 E=-2.430621D-01 - MO Center= 8.4D-17, -8.4D-17, -1.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.563683 1 P px 9 0.505615 1 P py - 11 -0.253251 1 P px 12 -0.227163 1 P py - 5 -0.197357 1 P px 10 -0.186683 1 P pz - 6 -0.177027 1 P py - - Vector 9 Occ=1.000000D+00 E=-2.430621D-01 - MO Center= -2.1D-16, 2.1D-16, 1.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.593614 1 P py 8 -0.485836 1 P px - 12 -0.266699 1 P py 11 0.218277 1 P px - 6 -0.207837 1 P py 5 0.170102 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.042451D-01 - MO Center= 6.6D-15, 8.3D-17, 9.8D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.230051 1 P px 8 1.096716 1 P px - 5 -0.267371 1 P px 13 0.175774 1 P pz - 10 0.156720 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.042451D-01 - MO Center= -2.1D-16, 2.4D-15, 1.4D-18, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.242383 1 P py 9 1.107711 1 P py - 6 -0.270052 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.042451D-01 - MO Center= 3.1D-16, -1.3D-16, -2.5D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.230182 1 P pz 10 1.096833 1 P pz - 7 -0.267400 1 P pz 11 -0.176286 1 P px - 8 -0.157177 1 P px - - Vector 13 Occ=0.000000D+00 E= 2.439764D-01 - MO Center= -6.9D-15, -2.2D-15, 1.5D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.841041 1 P s 3 1.493244 1 P s - - Vector 14 Occ=0.000000D+00 E= 5.902457D-01 - MO Center= 4.5D-17, 2.5D-16, -1.7D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.707396 1 P dyz 16 0.278763 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 5.902457D-01 - MO Center= 2.7D-16, 3.9D-16, 9.6D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.728550 1 P dxy - - Vector 16 Occ=0.000000D+00 E= 5.902457D-01 - MO Center= -1.5D-16, 3.4D-17, -3.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.706493 1 P dxz 18 -0.281150 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 5.902457D-01 - MO Center= 2.9D-18, -1.4D-16, 8.3D-19, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.868226 1 P dzz 17 0.862164 1 P dyy - - Vector 18 Occ=0.000000D+00 E= 5.902457D-01 - MO Center= -2.9D-17, -3.1D-17, -9.9D-18, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.999248 1 P dxx 17 -0.504467 1 P dyy - 19 -0.494781 1 P dzz - - Vector 19 Occ=0.000000D+00 E= 3.204513D+00 - MO Center= 9.1D-17, 3.7D-20, -2.1D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.891653 1 P s 14 2.589779 1 P dxx - 17 2.589779 1 P dyy 19 2.589779 1 P dzz - 2 0.630875 1 P s 1 0.203548 1 P s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.722112D+01 - MO Center= 5.1D-20, -2.5D-18, -1.1D-18, r^2= 4.1D-03 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996832 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.593493D+00 - MO Center= 8.2D-18, -1.9D-17, 6.6D-17, r^2= 9.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.044740 1 P s 1 0.298570 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.726729D+00 - MO Center= 6.0D-17, -6.3D-18, -9.0D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.970620 1 P pz 6 0.179515 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.726729D+00 - MO Center= 5.0D-17, 3.9D-17, 5.6D-18, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.912116 1 P px 6 0.397023 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.726729D+00 - MO Center= -1.2D-17, 4.0D-17, -4.6D-17, r^2= 8.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.895833 1 P py 5 -0.377324 1 P px - 7 -0.217898 1 P pz - - Vector 6 Occ=1.000000D+00 E=-4.477340D-01 - MO Center= 4.3D-16, 3.6D-16, 2.1D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.640386 1 P s 4 -0.458302 1 P s - 2 0.359380 1 P s - - Vector 7 Occ=0.000000D+00 E=-1.267222D-01 - MO Center= 1.4D-16, 7.9D-17, -9.5D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.549341 1 P pz 8 -0.390200 1 P px - 13 -0.354191 1 P pz 11 0.251584 1 P px - 7 -0.199155 1 P pz 9 0.155352 1 P py - - Vector 8 Occ=0.000000D+00 E=-1.267222D-01 - MO Center= -1.9D-16, 1.8D-17, -1.2D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.530578 1 P px 10 0.418417 1 P pz - 11 -0.342094 1 P px 13 -0.269777 1 P pz - 5 -0.192353 1 P px 7 -0.151690 1 P pz - - Vector 9 Occ=0.000000D+00 E=-1.267222D-01 - MO Center= -9.9D-17, -4.0D-16, 7.3D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.657610 1 P py 12 -0.423999 1 P py - 6 -0.238406 1 P py 8 0.210704 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.665112D-01 - MO Center= 4.6D-15, -2.7D-17, 2.3D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.211673 1 P px 8 1.165131 1 P px - 5 -0.290370 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.665112D-01 - MO Center= 8.4D-17, 4.2D-17, -3.5D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.202188 1 P pz 10 1.156011 1 P pz - 7 -0.288097 1 P pz 12 0.152080 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.665112D-01 - MO Center= 5.0D-17, 5.7D-15, -6.8D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.202306 1 P py 9 1.156124 1 P py - 6 -0.288125 1 P py 13 -0.151829 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.046321D-01 - MO Center= -4.6D-15, -5.4D-15, 1.1D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.835254 1 P s 3 1.519179 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.024397D-01 - MO Center= -2.0D-16, 6.6D-17, -1.8D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.172229 1 P dyz 16 -1.037754 1 P dxz - 15 0.731064 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 7.024397D-01 - MO Center= -1.2D-16, -1.4D-16, -9.3D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.549540 1 P dxy 16 0.576009 1 P dxz - 18 -0.476609 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 7.024397D-01 - MO Center= 1.5D-16, 1.3D-16, -3.2D-16, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.260804 1 P dxz 18 1.182531 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 7.024397D-01 - MO Center= 1.9D-16, 1.7D-16, 8.4D-19, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.894246 1 P dyy 14 0.816181 1 P dxx - 15 -0.233652 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 7.024397D-01 - MO Center= 9.9D-18, 9.7D-17, -4.4D-17, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.996872 1 P dzz 14 -0.565904 1 P dxx - 17 -0.430968 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.253460D+00 - MO Center= 2.7D-17, 2.9D-17, 2.8D-17, r^2= 7.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.881083 1 P s 14 2.590327 1 P dxx - 17 2.590327 1 P dyy 19 2.590327 1 P dzz - 2 0.627958 1 P s 1 0.202622 1 P s - + 3 5.869015 1 P s 14 2.591001 1 P dxx + 17 2.591001 1 P dyy 19 2.591001 1 P dzz + 2 0.628474 1 P s 1 0.202691 1 P s + alpha - beta orbital overlaps ----------------------------- @@ -55248,34 +5689,1226 @@ set dft:direct F alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 5 3 4 6 8 9 7 10 - overlap 1.000 1.000 0.861 0.849 0.978 1.000 0.800 0.847 0.664 0.989 + overlap 1.000 1.000 0.663 0.735 0.764 1.000 0.830 0.870 0.952 0.926 alpha 11 12 13 14 15 16 17 18 19 - beta 12 11 13 16 15 14 18 17 19 - overlap 0.991 0.983 1.000 0.790 0.909 0.721 0.827 0.822 1.000 + beta 12 11 13 15 16 18 14 17 19 + overlap 0.705 0.675 1.000 0.891 0.844 0.940 0.944 0.933 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7503 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.22E-4 2.23E-4 4.46E-5 0.0 0.0 0.0 +dft: gues 1 1 1 3.20E-2 3.25E-2 3.30E-2 3.41E-2 3.41E-2 3.41E-2 3.41E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.14 0.15 0.15 0.15 0.15 0.15 2.94E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 3.10E-2 3.35E-2 3.50E-2 3.18E-2 3.27E-2 3.32E-2 6.03E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 3.80E-2 4.57E-2 5.10E-2 4.43E-2 4.65E-2 4.87E-2 8.86E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.90E-2 2.12E-2 2.40E-2 1.95E-2 2.03E-2 2.10E-2 3.82E-4 0.0 0.0 0.0 +dft:excf 40 47 55 7.00E-3 1.10E-2 1.70E-2 1.13E-2 1.17E-2 1.18E-2 2.15E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.75E-3 3.00E-3 7.33E-4 7.34E-4 7.36E-4 6.69E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.89E-5 3.97E-5 4.22E-5 8.44E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.82E-4 9.83E-4 9.84E-4 9.84E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.50E-3 3.00E-3 3.40E-3 3.40E-3 3.40E-3 6.80E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.14 0.15 0.15 0.15 0.15 0.15 2.95E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.50E-3 2.00E-3 2.15E-3 2.21E-3 2.24E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.25E-3 6.00E-3 6.07E-3 6.08E-3 6.09E-3 6.09E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.19 0.19 0.19 0.20 0.20 0.20 0.20 0.0 0.0 0.0 +dft:total 1 1 1 0.20 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 9.42D-05s - Task times cpu: 1.9s wall: 1.9s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F T T F 0.000000 1.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PW6B95 GGA Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 1.9 + Time prior to 1st pass: 1.9 + + #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.90 12899962 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.9685803006 -3.41D+02 2.50D-02 4.05D-02 1.9 + 1.10D-02 2.88D-02 + d= 0,ls=0.0,diis 2 -340.9805713429 -1.20D-02 1.22D-02 6.47D-03 2.0 + 7.79D-03 3.30D-03 + d= 0,ls=0.0,diis 3 -340.9848362975 -4.26D-03 3.19D-03 1.01D-03 2.0 + 1.92D-03 6.05D-04 + d= 0,ls=0.0,diis 4 -340.9854382939 -6.02D-04 6.94D-05 2.88D-07 2.0 + 1.29D-05 1.76D-08 + d= 0,ls=0.0,diis 5 -340.9854384949 -2.01D-07 2.68D-06 1.11D-09 2.0 + 6.53D-06 2.21D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -340.985438494870 + One electron energy = -471.231647811961 + Coulomb energy = 153.123959767929 + Exchange-Corr. energy = -22.877750450838 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999988453 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.648609D+01 + MO Center= 2.1D-19, 5.5D-19, -1.4D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996876 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.321389D+00 + MO Center= -3.9D-17, -6.8D-17, 2.0D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041407 1 P s 1 0.297228 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.549071D+00 + MO Center= 8.0D-18, 3.4D-17, -5.9D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.747361 1 P py 7 -0.569950 1 P pz + 5 0.326227 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.549071D+00 + MO Center= -2.3D-17, 4.7D-17, -2.0D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.698708 1 P pz 6 0.652783 1 P py + 5 -0.274767 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.549071D+00 + MO Center= 1.5D-17, -3.7D-17, 3.0D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.898829 1 P px 7 0.420453 1 P pz + + Vector 6 Occ=1.000000D+00 E=-5.193169D-01 + MO Center= -1.8D-16, -2.0D-16, -7.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.626895 1 P s 4 -0.436760 1 P s + 2 0.361668 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.107794D-01 + MO Center= 8.6D-17, 6.1D-17, 3.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.712365 1 P pz 13 -0.338540 1 P pz + 7 -0.252717 1 P pz 8 -0.212554 1 P px + 9 -0.189404 1 P py + + Vector 8 Occ=1.000000D+00 E=-2.107794D-01 + MO Center= 2.1D-16, 3.4D-16, -1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.724264 1 P py 12 -0.344196 1 P py + 6 -0.256939 1 P py 10 0.226271 1 P pz + + Vector 9 Occ=1.000000D+00 E=-2.107794D-01 + MO Center= 4.6D-16, -1.0D-16, 2.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.728408 1 P px 11 -0.346165 1 P px + 5 -0.258409 1 P px 10 0.172784 1 P pz + 9 -0.167580 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.032286D-01 + MO Center= -4.5D-16, -1.7D-15, 6.0D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.192760 1 P pz 10 1.075462 1 P pz + 12 -0.328531 1 P py 9 -0.296222 1 P py + 7 -0.264882 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.032286D-01 + MO Center= -3.0D-16, -4.8D-15, -1.3D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.192350 1 P py 9 1.075092 1 P py + 13 0.331419 1 P pz 10 0.298826 1 P pz + 6 -0.264791 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.032286D-01 + MO Center= -3.0D-15, 4.0D-17, -4.6D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.235906 1 P px 8 1.114364 1 P px + 5 -0.274464 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.446129D-01 + MO Center= 3.5D-15, 6.3D-15, -4.5D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.840471 1 P s 3 1.517477 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.860433D-01 + MO Center= 2.7D-16, 1.5D-16, 2.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.929964 1 P dxx 17 -0.772710 1 P dyy + 19 -0.157255 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 5.860433D-01 + MO Center= -5.1D-17, 4.5D-17, 2.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.984287 1 P dzz 17 -0.624021 1 P dyy + 14 -0.360266 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 5.860433D-01 + MO Center= 2.2D-16, 4.2D-16, 2.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.491588 1 P dxy 16 0.876816 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 5.860433D-01 + MO Center= 1.6D-16, 2.1D-16, -4.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.237096 1 P dyz 16 1.048218 1 P dxz + 15 -0.579048 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.860433D-01 + MO Center= 2.2D-16, -9.4D-17, 2.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.201893 1 P dyz 16 -1.059262 1 P dxz + 15 0.650750 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.144021D+00 + MO Center= -5.9D-17, -7.4D-17, -1.1D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.883113 1 P s 14 2.590454 1 P dxx + 17 2.590454 1 P dyy 19 2.590454 1 P dzz + 2 0.632214 1 P s 1 0.203773 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.647466D+01 + MO Center= -1.6D-18, -1.6D-18, 1.3D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996899 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.308318D+00 + MO Center= -3.0D-17, 1.3D-17, -9.8D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041880 1 P s 1 0.297337 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.531932D+00 + MO Center= 5.4D-17, 1.1D-17, 6.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.694367 1 P px 7 0.552158 1 P pz + 6 0.452052 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.531932D+00 + MO Center= -1.6D-17, 2.6D-17, 4.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.699710 1 P px 7 -0.650670 1 P pz + 6 -0.280018 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.531932D+00 + MO Center= -1.3D-17, -1.4D-17, 2.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.841792 1 P py 7 -0.512958 1 P pz + + Vector 6 Occ=1.000000D+00 E=-3.947906D-01 + MO Center= -1.3D-16, 2.4D-18, 3.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.677399 1 P s 4 -0.459630 1 P s + 2 0.366888 1 P s + + Vector 7 Occ=0.000000D+00 E=-9.612950D-02 + MO Center= -9.5D-17, -1.3D-16, -6.5D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.664404 1 P pz 13 -0.451804 1 P pz + 7 -0.243410 1 P pz + + Vector 8 Occ=0.000000D+00 E=-9.612950D-02 + MO Center= -3.1D-19, 2.4D-16, 1.3D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.666257 1 P py 12 -0.453063 1 P py + 6 -0.244089 1 P py + + Vector 9 Occ=0.000000D+00 E=-9.612950D-02 + MO Center= 2.0D-16, 5.2D-17, 6.2D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.671292 1 P px 11 -0.456487 1 P px + 5 -0.245934 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.659328D-01 + MO Center= -2.6D-17, -2.6D-15, 6.5D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.166142 1 P py 9 1.134502 1 P py + 13 -0.303303 1 P pz 10 -0.295073 1 P pz + 6 -0.284496 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.659328D-01 + MO Center= 2.1D-16, 2.6D-15, 1.0D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.167630 1 P pz 10 1.135950 1 P pz + 12 0.302245 1 P py 9 0.294045 1 P py + 7 -0.284860 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.659328D-01 + MO Center= -2.0D-15, 1.4D-16, 1.9D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.204614 1 P px 8 1.171930 1 P px + 5 -0.293882 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.225157D-01 + MO Center= 1.6D-15, -1.7D-16, -1.1D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834849 1 P s 3 1.557437 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.228080D-01 + MO Center= -3.8D-16, 6.4D-18, -3.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.155776 1 P dxy 18 1.144705 1 P dyz + 14 -0.316540 1 P dxx 16 0.229794 1 P dxz + 17 0.168670 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.228080D-01 + MO Center= 1.1D-16, 1.0D-17, -1.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.908467 1 P dzz 14 -0.734638 1 P dxx + 18 -0.405013 1 P dyz 15 -0.198530 1 P dxy + 17 -0.173828 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 7.228080D-01 + MO Center= -6.8D-17, -3.0D-16, 2.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.961492 1 P dyy 14 -0.586251 1 P dxx + 19 -0.375240 1 P dzz 18 -0.367734 1 P dyz + 16 -0.189950 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 7.228080D-01 + MO Center= 3.8D-16, 2.5D-16, -3.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.212972 1 P dxz 15 -0.998193 1 P dxy + 18 0.693228 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 7.228080D-01 + MO Center= -7.4D-17, -3.0D-17, 9.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.197374 1 P dxz 18 -0.953846 1 P dyz + 15 0.785883 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.219765D+00 + MO Center= 2.0D-17, -6.4D-18, 7.2D-17, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.867044 1 P s 14 2.591094 1 P dxx + 17 2.591094 1 P dyy 19 2.591094 1 P dzz + 2 0.627747 1 P s 1 0.202300 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 11 + overlap 1.000 1.000 0.884 0.838 0.832 1.000 0.840 0.867 0.898 0.862 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 16 15 18 17 18 19 + overlap 0.863 0.996 1.000 0.829 0.830 0.751 0.916 0.628 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.28E-4 2.32E-4 2.34E-4 4.68E-5 0.0 0.0 0.0 +dft: gues 1 1 1 3.30E-2 3.30E-2 3.30E-2 3.41E-2 3.41E-2 3.41E-2 3.41E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.86E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 2.60E-2 3.30E-2 3.90E-2 3.17E-2 3.26E-2 3.35E-2 5.58E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 4.20E-2 4.45E-2 4.80E-2 4.54E-2 4.63E-2 4.84E-2 8.06E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.70E-2 2.02E-2 2.30E-2 1.98E-2 2.03E-2 2.07E-2 3.45E-4 0.0 0.0 0.0 +dft:excf 35 47 60 9.00E-3 1.07E-2 1.30E-2 9.53E-3 9.89E-3 1.01E-2 1.68E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 7.24E-4 7.26E-4 7.28E-4 6.62E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.92E-5 4.22E-5 8.44E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 3.00E-3 3.50E-3 4.00E-3 1.02E-3 1.02E-3 1.02E-3 1.02E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 3.42E-3 3.42E-3 3.42E-3 6.85E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.87E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.25E-3 4.00E-3 2.16E-3 2.23E-3 2.26E-3 2.98E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.75E-3 6.00E-3 5.88E-3 5.90E-3 5.90E-3 5.90E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.18 0.18 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 +dft:total 1 1 1 0.20 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F T T F 0.000000 1.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PWB6K GGA Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 2.1 + Time prior to 1st pass: 2.1 + + #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.90 12899962 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.9621664622 -3.41D+02 2.50D-02 4.10D-02 2.1 + 1.12D-02 2.98D-02 + d= 0,ls=0.0,diis 2 -340.9740682277 -1.19D-02 1.25D-02 6.69D-03 2.2 + 7.94D-03 3.37D-03 + d= 0,ls=0.0,diis 3 -340.9784173794 -4.35D-03 3.33D-03 1.11D-03 2.2 + 2.01D-03 6.52D-04 + d= 0,ls=0.0,diis 4 -340.9790858912 -6.69D-04 7.45D-05 3.40D-07 2.2 + 5.28D-06 1.76D-08 + d= 0,ls=0.0,diis 5 -340.9790861231 -2.32D-07 3.60D-06 1.58D-09 2.2 + 6.24D-06 2.22D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -340.979086123125 + One electron energy = -471.224728106094 + Coulomb energy = 153.116347380306 + Exchange-Corr. energy = -22.870705397337 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999988417 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.648682D+01 + MO Center= 2.5D-19, 7.2D-19, -6.1D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996873 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.321842D+00 + MO Center= -9.0D-18, 4.8D-17, -8.9D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041335 1 P s 1 0.297210 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.550010D+00 + MO Center= -4.8D-17, 6.2D-17, -2.5D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.677062 1 P py 5 0.561487 1 P px + 7 0.464873 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.550010D+00 + MO Center= -1.3D-17, -5.5D-18, 7.3D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.871773 1 P pz 6 -0.439141 1 P py + 5 -0.192235 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.550010D+00 + MO Center= 4.0D-17, -8.3D-17, 6.2D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.798477 1 P px 6 -0.581833 1 P py + + Vector 6 Occ=1.000000D+00 E=-5.196217D-01 + MO Center= -3.6D-16, -4.8D-16, 4.6D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.628531 1 P s 4 -0.435846 1 P s + 2 0.361848 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.110421D-01 + MO Center= 2.3D-16, 4.9D-16, -2.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.720971 1 P py 12 -0.343394 1 P py + 6 -0.255845 1 P py 8 0.186667 1 P px + 10 0.181896 1 P pz + + Vector 8 Occ=1.000000D+00 E=-2.110421D-01 + MO Center= 1.5D-16, -8.7D-17, 1.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.732631 1 P px 11 -0.348948 1 P px + 5 -0.259983 1 P px 9 -0.210374 1 P py + + Vector 9 Occ=1.000000D+00 E=-2.110421D-01 + MO Center= 4.8D-17, -8.5D-17, 2.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.740216 1 P pz 13 -0.352561 1 P pz + 7 -0.262675 1 P pz 9 -0.153862 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.013046D-01 + MO Center= -9.5D-17, 2.5D-15, 3.5D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.229506 1 P py 9 1.109093 1 P py + 6 -0.273230 1 P py 13 0.150068 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.013046D-01 + MO Center= 9.9D-16, -1.3D-16, 1.5D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.218924 1 P px 8 1.099547 1 P px + 5 -0.270878 1 P px 13 0.219391 1 P pz + 10 0.197904 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.013046D-01 + MO Center= 5.8D-16, 4.2D-16, -3.2D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.209799 1 P pz 10 1.091316 1 P pz + 7 -0.268850 1 P pz 11 -0.220069 1 P px + 8 -0.198517 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.444039D-01 + MO Center= -1.6D-15, -2.6D-15, 2.6D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.840685 1 P s 3 1.518452 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.856314D-01 + MO Center= -1.9D-16, 1.5D-16, 1.9D-19, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.908976 1 P dxx 17 -0.798471 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.856314D-01 + MO Center= 8.5D-17, 9.7D-17, 2.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.826795 1 P dyz 19 0.755148 1 P dzz + 16 0.668794 1 P dxz 17 -0.444220 1 P dyy + 15 -0.374983 1 P dxy 14 -0.310927 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 5.856314D-01 + MO Center= -7.0D-18, -1.3D-16, 3.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.365455 1 P dyz 19 -0.533931 1 P dzz + 15 -0.504852 1 P dxy 17 0.284358 1 P dyy + 14 0.249574 1 P dxx 16 -0.155557 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 5.856314D-01 + MO Center= 2.2D-16, 7.4D-17, -2.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.299567 1 P dxz 15 -0.822377 1 P dxy + 18 -0.528518 1 P dyz 19 -0.312084 1 P dzz + 17 0.281842 1 P dyy + + Vector 18 Occ=0.000000D+00 E= 5.856314D-01 + MO Center= 4.5D-16, 5.1D-16, 3.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.381385 1 P dxy 16 0.909655 1 P dxz + 18 0.395949 1 P dyz 19 -0.187247 1 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.142631D+00 + MO Center= -4.7D-17, -4.7D-17, -4.6D-19, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.882689 1 P s 14 2.590485 1 P dxx + 17 2.590485 1 P dyy 19 2.590485 1 P dzz + 2 0.632229 1 P s 1 0.203770 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.647536D+01 + MO Center= -3.1D-18, -1.6D-18, 6.4D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996896 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.308618D+00 + MO Center= 1.5D-17, -2.7D-17, -5.7D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041780 1 P s 1 0.297310 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.532809D+00 + MO Center= 2.4D-17, 3.0D-17, -2.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.982813 1 P py 7 0.150880 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.532809D+00 + MO Center= -2.2D-17, -5.8D-18, -3.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.982915 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.532809D+00 + MO Center= -1.5D-17, -7.3D-18, -2.8D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.973996 1 P pz 5 0.150212 1 P px + + Vector 6 Occ=1.000000D+00 E=-3.954590D-01 + MO Center= 2.8D-16, 4.1D-18, 3.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.680081 1 P s 4 -0.460876 1 P s + 2 0.367343 1 P s + + Vector 7 Occ=0.000000D+00 E=-9.726114D-02 + MO Center= -8.5D-17, 1.4D-16, -5.5D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.529257 1 P py 8 -0.413941 1 P px + 12 -0.366040 1 P py 11 0.286287 1 P px + 6 -0.194359 1 P py 5 0.152012 1 P px + + Vector 8 Occ=0.000000D+00 E=-9.726114D-02 + MO Center= -1.1D-16, -1.1D-16, 1.3D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.473130 1 P px 9 0.387233 1 P py + 11 -0.327222 1 P px 10 -0.280554 1 P pz + 12 -0.267814 1 P py 13 0.194035 1 P pz + 5 -0.173748 1 P px + + Vector 9 Occ=0.000000D+00 E=-9.726114D-02 + MO Center= -4.5D-17, -7.3D-17, -5.5D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.610532 1 P pz 13 -0.422251 1 P pz + 8 0.239400 1 P px 7 -0.224206 1 P pz + 11 -0.165572 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.639390D-01 + MO Center= 8.4D-16, -2.3D-15, 1.3D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.131299 1 P py 9 1.104717 1 P py + 11 -0.410193 1 P px 8 -0.400554 1 P px + 6 -0.277373 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.639390D-01 + MO Center= 1.6D-16, -4.8D-17, 1.6D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.096931 1 P px 8 1.071156 1 P px + 12 0.382132 1 P py 9 0.373153 1 P py + 13 -0.319172 1 P pz 10 -0.311672 1 P pz + 5 -0.268946 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.639390D-01 + MO Center= -1.2D-15, -6.8D-16, -4.7D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.160270 1 P pz 10 1.133006 1 P pz + 7 -0.284476 1 P pz 11 0.282201 1 P px + 8 0.275570 1 P px 12 0.159030 1 P py + 9 0.155293 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.173464D-01 + MO Center= 3.6D-16, 2.8D-15, 4.3D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834542 1 P s 3 1.557122 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.225323D-01 + MO Center= 4.8D-17, -5.1D-17, 1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.976602 1 P dzz 14 -0.657381 1 P dxx + 17 -0.319221 1 P dyy 15 -0.152075 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 7.225323D-01 + MO Center= -2.5D-16, 3.9D-17, 4.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.919427 1 P dyy 14 -0.719451 1 P dxx + 18 -0.396978 1 P dyz 19 -0.199976 1 P dzz + 15 -0.182078 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 7.225323D-01 + MO Center= 1.2D-16, -5.6D-17, 1.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.484231 1 P dxz 18 -0.629272 1 P dyz + 15 -0.605401 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 7.225323D-01 + MO Center= -5.6D-17, -1.8D-16, -9.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.282841 1 P dxy 16 0.862409 1 P dxz + 18 0.697977 1 P dyz 14 -0.184883 1 P dxx + 17 0.164644 1 P dyy + + Vector 18 Occ=0.000000D+00 E= 7.225323D-01 + MO Center= 9.0D-18, 1.2D-17, -2.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.399655 1 P dyz 15 -0.965158 1 P dxy + 16 0.221121 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.217466D+00 + MO Center= 2.7D-17, 1.4D-17, 4.9D-17, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.866821 1 P s 14 2.591070 1 P dxx + 17 2.591070 1 P dyy 19 2.591070 1 P dzz + 2 0.627622 1 P s 1 0.202288 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 8 7 9 10 + overlap 1.000 1.000 0.714 0.891 0.766 1.000 0.612 0.796 0.770 0.926 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 14 18 16 17 19 + overlap 0.841 0.880 1.000 0.888 0.745 0.828 0.914 0.935 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.27E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 +dft: gues 1 1 1 3.20E-2 3.27E-2 3.40E-2 3.46E-2 3.46E-2 3.46E-2 3.46E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.14 0.14 0.14 0.15 0.15 0.15 2.91E-2 0.0 0.0 0.0 +dft:xcrho 30 47 65 3.10E-2 3.35E-2 3.60E-2 3.13E-2 3.28E-2 3.42E-2 5.27E-4 0.0 0.0 0.0 +dft:tabcd 30 47 65 4.50E-2 4.57E-2 4.70E-2 4.51E-2 4.63E-2 4.82E-2 7.42E-4 0.0 0.0 0.0 +dft:ebf 30 47 65 1.70E-2 1.90E-2 2.20E-2 1.95E-2 2.03E-2 2.13E-2 3.27E-4 0.0 0.0 0.0 +dft:excf 30 47 65 5.00E-3 9.75E-3 1.40E-2 9.54E-3 1.00E-2 1.10E-2 1.69E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 7.20E-4 7.21E-4 7.24E-4 6.58E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.77E-5 3.97E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 9.87E-4 9.88E-4 9.88E-4 9.88E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.41E-3 3.41E-3 3.42E-3 6.83E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.14 0.14 0.14 0.15 0.15 0.15 2.93E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 2.15E-3 2.23E-3 2.26E-3 2.98E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 6.00E-3 6.01E-3 6.03E-3 6.03E-3 6.03E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.19 0.19 0.19 0.20 0.20 0.20 0.20 0.0 0.0 0.0 +dft:total 1 1 1 0.20 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 6.28D-05s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F T F F 0.000000 1.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -55294,19 +6927,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + LC-BNL 2007 Exchange Functional 1.000 local + Range-Separation Parameters --------------------------- Alpha : 0.00 - Beta : 0.34 - Gamma : 1.52 + Beta : 1.00 + Gamma : 0.50 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -55318,7 +6951,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -55333,7 +6966,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -55342,31 +6975,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-S12g (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.86124355 C8 coefficient - 1.20250451 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 0.34 - Gamma : 1.52 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -340.59105084 - + Non-variational initial energy ------------------------------ @@ -55375,317 +6989,7809 @@ set dft:direct F 2-e energy = 130.781547 HOMO = -0.168362 LUMO = -0.168362 + + Time after variat. SCF: 2.3 + Time prior to 1st pass: 2.3 - Time after variat. SCF: 303.2 - Time prior to 1st pass: 303.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12860840 + Heap Space remaining (MW): 13.03 13032886 Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1644301261 -3.41D+02 2.26D-02 3.58D-02 303.6 - 8.41D-03 2.02D-02 - d= 0,ls=0.0,diis 2 -341.1841520701 -1.97D-02 4.88D-03 1.71D-03 304.0 - 5.20D-03 1.89D-03 - d= 0,ls=0.0,diis 3 -341.1853795484 -1.23D-03 1.03D-03 1.05D-04 304.3 - 4.39D-04 6.17D-05 - d= 0,ls=0.0,diis 4 -341.1854307017 -5.12D-05 6.78D-05 2.32D-07 304.7 - 1.65D-04 1.26D-06 - d= 0,ls=0.0,diis 5 -341.1854315639 -8.62D-07 6.08D-06 1.65D-09 305.1 - 1.31D-05 5.63D-09 - d= 0,ls=0.0,diis 6 -341.1854315683 -4.36D-09 3.46D-07 7.48D-12 305.4 - 1.20D-07 3.96D-13 + d= 0,ls=0.0,diis 1 -339.0770569321 -3.39D+02 1.73D-02 9.31D-02 2.3 + 8.31D-03 7.82D-02 + d= 0,ls=0.0,diis 2 -339.0988045171 -2.17D-02 2.70D-03 5.90D-04 2.3 + 2.41D-03 4.98D-04 + d= 0,ls=0.0,diis 3 -339.0993771092 -5.73D-04 8.69D-04 3.93D-05 2.3 + 8.15D-04 4.23D-05 + d= 0,ls=0.0,diis 4 -339.0994433552 -6.62D-05 1.97D-04 1.53D-06 2.4 + 3.49D-04 4.83D-06 + d= 0,ls=0.0,diis 5 -339.0994478048 -4.45D-06 4.19D-05 9.16D-08 2.4 + 5.02D-05 7.55D-08 + d= 0,ls=0.0,diis 6 -339.0994479167 -1.12D-07 2.29D-06 4.35D-10 2.4 + 2.78D-06 3.23D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -341.185431568284 - One electron energy = -471.444483198502 - Coulomb energy = 153.359082129581 - Exchange-Corr. energy = -23.100030499362 + Total DFT energy = -339.099447916746 + One electron energy = -471.079919330180 + Coulomb energy = 152.951386623107 + Exchange-Corr. energy = -20.970915209673 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 14.999999989793 - - Total iterative time = 2.2s + Numeric. integr. density = 14.999999989288 + Total iterative time = 0.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.663427D+01 - MO Center= -3.5D-18, 6.1D-19, 3.8D-18, r^2= 4.1D-03 + + Vector 1 Occ=1.000000D+00 E=-7.624966D+01 + MO Center= 4.7D-18, 2.4D-18, 2.0D-18, r^2= 4.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.996802 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.639494D+00 - MO Center= -2.6D-17, 1.2D-16, -1.6D-16, r^2= 9.0D-02 + 1 0.996124 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.540735D+00 + MO Center= -2.0D-16, -1.9D-16, -2.6D-16, r^2= 9.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.044419 1 P s 1 0.298532 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.790989D+00 - MO Center= -6.1D-17, -5.4D-17, 6.4D-17, r^2= 8.3D-02 + 2 1.036820 1 P s 1 0.297408 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.779936D+00 + MO Center= 5.7D-17, 1.7D-17, -2.2D-17, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.723750 1 P pz 6 -0.620086 1 P py - 5 -0.288615 1 P px - - Vector 4 Occ=1.000000D+00 E=-4.790989D+00 - MO Center= -1.6D-17, -2.4D-17, -5.7D-17, r^2= 8.3D-02 + 5 0.661642 1 P px 7 -0.613328 1 P pz + 6 0.416945 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.779936D+00 + MO Center= 5.2D-17, -8.3D-17, 2.5D-17, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.764578 1 P py 7 0.494126 1 P pz - 5 -0.403585 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.790989D+00 - MO Center= 2.1D-17, 1.1D-17, 9.1D-17, r^2= 8.3D-02 + 5 0.679574 1 P px 6 -0.669981 1 P py + 7 0.277649 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.779936D+00 + MO Center= 1.3D-16, 2.0D-16, 3.1D-16, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.863389 1 P px 7 0.472912 1 P pz - 6 0.150112 1 P py - - Vector 6 Occ=1.000000D+00 E=-6.523747D-01 - MO Center= 1.5D-16, -1.2D-16, -1.4D-16, r^2= 1.2D+00 + 7 0.731112 1 P pz 6 0.604208 1 P py + 5 0.296973 1 P px + + Vector 6 Occ=1.000000D+00 E=-7.558258D-01 + MO Center= -1.8D-16, -2.4D-16, -5.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.572420 1 P s 4 -0.446473 1 P s - 2 0.353619 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.963040D-01 - MO Center= -8.1D-17, 2.6D-16, 3.2D-17, r^2= 1.8D+00 + 3 0.578268 1 P s 4 -0.485885 1 P s + 2 0.363692 1 P s + + Vector 7 Occ=1.000000D+00 E=-3.685989D-01 + MO Center= 2.0D-16, -1.2D-16, 1.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.622472 1 P pz 9 0.480032 1 P py - 13 -0.271910 1 P pz 7 -0.217817 1 P pz - 12 -0.209689 1 P py 6 -0.167974 1 P py - - Vector 8 Occ=1.000000D+00 E=-2.963040D-01 - MO Center= 5.2D-17, -9.6D-18, -1.7D-16, r^2= 1.8D+00 + 10 0.678621 1 P pz 9 -0.374354 1 P py + 13 -0.306719 1 P pz 7 -0.241523 1 P pz + 12 0.169198 1 P py + + Vector 8 Occ=1.000000D+00 E=-3.685989D-01 + MO Center= 3.3D-16, 2.6D-16, 1.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.622526 1 P py 10 -0.480016 1 P pz - 12 -0.271933 1 P py 6 -0.217836 1 P py - 13 0.209682 1 P pz 7 0.167968 1 P pz - - Vector 9 Occ=1.000000D+00 E=-2.963040D-01 - MO Center= -4.1D-17, 1.7D-16, 1.7D-17, r^2= 1.8D+00 + 9 0.600111 1 P py 8 0.404324 1 P px + 10 0.287186 1 P pz 12 -0.271234 1 P py + 6 -0.213581 1 P py 11 -0.182744 1 P px + + Vector 9 Occ=1.000000D+00 E=-3.685989D-01 + MO Center= 3.4D-17, -1.2D-16, 2.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.786056 1 P px 11 -0.343367 1 P px - 5 -0.275059 1 P px - - Vector 10 Occ=0.000000D+00 E= 2.429008D-01 - MO Center= -5.7D-16, -2.5D-15, -3.7D-16, r^2= 4.5D+00 + 8 0.661203 1 P px 9 -0.325288 1 P py + 11 -0.298846 1 P px 10 -0.251166 1 P pz + 5 -0.235324 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.290946D-01 + MO Center= -3.4D-16, -6.3D-17, -1.8D-15, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.194548 1 P py 9 1.059160 1 P py - 11 0.285335 1 P px 6 -0.257984 1 P py - 8 0.252995 1 P px 13 0.203289 1 P pz - 10 0.180249 1 P pz - - Vector 11 Occ=0.000000D+00 E= 2.429008D-01 - MO Center= 3.7D-16, -7.4D-17, -6.4D-17, r^2= 4.5D+00 + 13 1.237649 1 P pz 10 1.104725 1 P pz + 7 -0.272818 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.290946D-01 + MO Center= -4.6D-16, -1.7D-16, 2.4D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.207125 1 P px 8 1.070312 1 P px - 12 -0.262048 1 P py 5 -0.260700 1 P px - 9 -0.232348 1 P py 13 -0.154487 1 P pz - - Vector 12 Occ=0.000000D+00 E= 2.429008D-01 - MO Center= 3.2D-16, -9.9D-16, 5.3D-15, r^2= 4.5D+00 + 11 1.239307 1 P px 8 1.106205 1 P px + 5 -0.273183 1 P px + + Vector 12 Occ=0.000000D+00 E= 3.290946D-01 + MO Center= -4.5D-17, -1.6D-15, 1.6D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.218398 1 P pz 10 1.080307 1 P pz - 7 -0.263135 1 P pz 12 -0.232536 1 P py - 9 -0.206181 1 P py - - Vector 13 Occ=0.000000D+00 E= 2.923003D-01 - MO Center= -3.9D-16, 3.4D-15, -4.9D-15, r^2= 3.0D+00 + 12 1.240635 1 P py 9 1.107390 1 P py + 6 -0.273476 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.891665D-01 + MO Center= 5.6D-16, 1.7D-15, 1.7D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.838192 1 P s 3 1.478838 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.467807D-01 - MO Center= -8.7D-19, -2.1D-17, -1.9D-16, r^2= 8.9D-01 + 4 1.828164 1 P s 3 1.505784 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.836796D-01 + MO Center= -8.5D-17, 1.7D-16, -5.0D-18, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.999713 1 P dyy 19 -0.520602 1 P dzz - 14 -0.479111 1 P dxx - - Vector 15 Occ=0.000000D+00 E= 6.467807D-01 - MO Center= 9.9D-17, 3.0D-18, -8.6D-17, r^2= 8.9D-01 + 17 -0.872187 1 P dyy 14 0.859729 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 7.836796D-01 + MO Center= -2.1D-16, -2.1D-16, -4.5D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.877754 1 P dxx 19 -0.853800 1 P dzz - - Vector 16 Occ=0.000000D+00 E= 6.467807D-01 - MO Center= 6.3D-20, 2.3D-17, 1.3D-17, r^2= 8.9D-01 + 19 0.999922 1 P dzz 14 -0.510750 1 P dxx + 17 -0.489172 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 7.836796D-01 + MO Center= 3.1D-16, 7.4D-16, 5.5D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.732015 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 6.467807D-01 - MO Center= 2.0D-16, -1.1D-17, -2.3D-17, r^2= 8.9D-01 + 15 1.689819 1 P dxy 18 -0.317428 1 P dyz + 16 0.209167 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 7.836796D-01 + MO Center= 7.1D-16, 2.0D-16, -7.2D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.626864 1 P dxz 15 0.594369 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 6.467807D-01 - MO Center= -2.7D-17, 6.2D-17, -2.1D-17, r^2= 8.9D-01 + 16 1.697025 1 P dxz 18 0.311690 1 P dyz + 15 -0.151509 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.836796D-01 + MO Center= -3.5D-17, -1.4D-16, -3.0D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.626863 1 P dxy 16 -0.594333 1 P dxz - - Vector 19 Occ=0.000000D+00 E= 3.279471D+00 - MO Center= 6.9D-17, -1.1D-17, 2.0D-17, r^2= 7.4D-01 + 18 1.673944 1 P dyz 15 0.348649 1 P dxy + 16 -0.276323 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.394489D+00 + MO Center= -2.1D-17, -1.9D-17, -2.6D-17, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 5.898328 1 P s 14 2.589232 1 P dxx - 17 2.589232 1 P dyy 19 2.589232 1 P dzz - 2 0.632219 1 P s 1 0.204087 1 P s - - + 3 5.891141 1 P s 14 2.589850 1 P dxx + 17 2.589850 1 P dyy 19 2.589850 1 P dzz + 2 0.637668 1 P s 1 0.206535 1 P s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.662448D+01 - MO Center= 1.4D-18, -1.0D-18, -1.8D-18, r^2= 4.1D-03 + + Vector 1 Occ=1.000000D+00 E=-7.623650D+01 + MO Center= 2.0D-18, 3.4D-18, 1.0D-18, r^2= 4.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.996836 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.628982D+00 - MO Center= -3.1D-17, 4.7D-18, 6.1D-17, r^2= 9.0D-02 + 1 0.996147 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.524338D+00 + MO Center= -1.7D-16, -2.3D-16, -1.5D-16, r^2= 9.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.043901 1 P s 1 0.298259 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.774024D+00 - MO Center= 4.1D-17, -1.3D-18, -5.6D-17, r^2= 8.3D-02 + 2 1.038207 1 P s 1 0.297771 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.759985D+00 + MO Center= 1.3D-16, 3.2D-18, -1.8D-17, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.819919 1 P px 7 0.528480 1 P pz - 6 0.199212 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.774024D+00 - MO Center= 6.6D-18, 5.6D-18, 7.0D-18, r^2= 8.3D-02 + 5 0.879161 1 P px 7 -0.464913 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.759985D+00 + MO Center= 1.5D-16, 1.6D-16, 2.3D-16, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.837244 1 P pz 5 -0.538750 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.774024D+00 - MO Center= 2.9D-17, -5.5D-17, 2.1D-18, r^2= 8.3D-02 + 7 0.669600 1 P pz 6 0.646589 1 P py + 5 0.350220 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.759985D+00 + MO Center= -1.5D-18, 2.9D-17, -1.8D-17, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.975471 1 P py 5 -0.169482 1 P px - - Vector 6 Occ=1.000000D+00 E=-4.968551D-01 - MO Center= 1.3D-16, 1.2D-16, -2.0D-16, r^2= 1.2D+00 + 6 0.755640 1 P py 7 -0.569726 1 P pz + 5 -0.305806 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.506948D-01 + MO Center= 6.2D-17, -3.4D-17, -1.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.654188 1 P s 4 -0.461574 1 P s - 2 0.362208 1 P s - - Vector 7 Occ=0.000000D+00 E=-8.246802D-02 - MO Center= 3.0D-17, 4.7D-17, 3.6D-17, r^2= 2.2D+00 + 3 0.655039 1 P s 4 -0.469446 1 P s + 2 0.367895 1 P s + + Vector 7 Occ=0.000000D+00 E= 3.494643D-02 + MO Center= 1.7D-16, -4.4D-17, 5.9D-17, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.539561 1 P py 12 -0.416855 1 P py - 10 -0.312959 1 P pz 13 0.241786 1 P pz - 6 -0.201170 1 P py 8 -0.152644 1 P px - - Vector 8 Occ=0.000000D+00 E=-8.246802D-02 - MO Center= -3.6D-17, 1.8D-16, 2.3D-16, r^2= 2.2D+00 + 13 0.453536 1 P pz 10 -0.394452 1 P pz + 11 -0.378087 1 P px 8 0.328832 1 P px + 7 0.158581 1 P pz + + Vector 8 Occ=0.000000D+00 E= 3.494643D-02 + MO Center= 4.2D-17, 3.1D-16, -1.8D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.559064 1 P pz 13 -0.431923 1 P pz - 9 0.313733 1 P py 12 -0.242384 1 P py - 7 -0.208442 1 P pz - - Vector 9 Occ=0.000000D+00 E=-8.246802D-02 - MO Center= -4.1D-16, -1.6D-16, 9.4D-17, r^2= 2.2D+00 + 12 0.387416 1 P py 13 -0.361641 1 P pz + 9 -0.336946 1 P py 10 0.314529 1 P pz + 11 -0.293940 1 P px 8 0.255647 1 P px + + Vector 9 Occ=0.000000D+00 E= 3.494643D-02 + MO Center= -3.8D-16, -4.7D-16, -1.8D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.622640 1 P px 11 -0.481041 1 P px - 5 -0.232145 1 P px 9 0.151046 1 P py - - Vector 10 Occ=0.000000D+00 E= 3.055334D-01 - MO Center= -4.7D-17, -5.2D-15, 5.1D-16, r^2= 4.1D+00 + 12 0.445592 1 P py 9 -0.387543 1 P py + 11 0.371384 1 P px 8 -0.323002 1 P px + 13 0.175493 1 P pz 6 0.155804 1 P py + 10 -0.152631 1 P pz + + Vector 10 Occ=0.000000D+00 E= 4.036693D-01 + MO Center= 2.0D-16, 1.6D-15, -6.9D-15, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.190151 1 P py 12 1.189133 1 P py - 6 -0.300876 1 P py - - Vector 11 Occ=0.000000D+00 E= 3.055334D-01 - MO Center= -7.8D-17, -1.7D-16, -1.9D-15, r^2= 4.1D+00 + 10 1.219323 1 P pz 13 1.113816 1 P pz + 7 -0.317365 1 P pz 9 -0.267527 1 P py + 12 -0.244378 1 P py + + Vector 11 Occ=0.000000D+00 E= 4.036693D-01 + MO Center= 2.7D-15, -4.0D-15, -9.3D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.184310 1 P pz 13 1.183298 1 P pz - 7 -0.299400 1 P pz - - Vector 12 Occ=0.000000D+00 E= 3.055334D-01 - MO Center= 7.6D-15, 4.6D-17, -7.1D-16, r^2= 4.1D+00 + 9 1.006637 1 P py 12 0.919533 1 P py + 8 -0.703765 1 P px 11 -0.642869 1 P px + 6 -0.262007 1 P py 10 0.223002 1 P pz + 13 0.203706 1 P pz 5 0.183176 1 P px + + Vector 12 Occ=0.000000D+00 E= 4.036693D-01 + MO Center= -1.4D-14, -9.2D-15, -1.9D-15, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.187375 1 P px 11 1.186360 1 P px - 5 -0.300175 1 P px - - Vector 13 Occ=0.000000D+00 E= 3.418072D-01 - MO Center= -7.1D-15, 5.7D-15, 2.5D-15, r^2= 3.0D+00 + 8 1.031035 1 P px 11 0.941821 1 P px + 9 0.688073 1 P py 12 0.628535 1 P py + 5 -0.268357 1 P px 6 -0.179091 1 P py + + Vector 13 Occ=0.000000D+00 E= 4.553469D-01 + MO Center= 1.2D-14, 1.2D-14, 1.1D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.834450 1 P s 3 1.515050 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.711639D-01 - MO Center= 1.5D-16, 4.1D-16, -2.1D-16, r^2= 8.9D-01 + 4 1.832468 1 P s 3 1.495348 1 P s + + Vector 14 Occ=0.000000D+00 E= 9.308702D-01 + MO Center= 2.3D-16, 2.8D-17, -4.6D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.995892 1 P dyy 14 -0.576366 1 P dxx - 19 -0.419526 1 P dzz - - Vector 15 Occ=0.000000D+00 E= 7.711639D-01 - MO Center= -1.7D-16, 3.4D-17, -2.2D-16, r^2= 8.9D-01 + 14 0.943836 1 P dxx 17 -0.758064 1 P dyy + 19 -0.185772 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 9.308702D-01 + MO Center= 2.7D-17, -3.2D-16, -2.4D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.907744 1 P dzz 14 -0.817192 1 P dxx - - Vector 16 Occ=0.000000D+00 E= 7.711640D-01 - MO Center= 9.1D-17, -2.8D-16, 4.3D-17, r^2= 8.9D-01 + 19 0.982593 1 P dzz 17 -0.652180 1 P dyy + 14 -0.330413 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 9.308702D-01 + MO Center= -2.1D-16, -5.6D-16, -1.8D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.136709 1 P dxy 18 -1.141013 1 P dyz - 16 -0.637167 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 7.711640D-01 - MO Center= -2.2D-16, 4.1D-17, 3.4D-16, r^2= 8.9D-01 + 15 1.410187 1 P dxy 16 0.850440 1 P dxz + 18 0.536773 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 9.308702D-01 + MO Center= -1.3D-16, -5.5D-17, 2.6D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.263897 1 P dyz 16 -0.908967 1 P dxz - 15 0.759173 1 P dxy - - Vector 18 Occ=0.000000D+00 E= 7.711640D-01 - MO Center= -3.7D-16, -2.1D-16, -2.6D-16, r^2= 8.9D-01 + 16 1.500580 1 P dxz 15 -0.725848 1 P dxy + 18 -0.470537 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 9.308702D-01 + MO Center= 8.6D-17, -3.0D-17, -1.6D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.329586 1 P dxz 15 1.063742 1 P dxy - 18 0.317260 1 P dyz - - Vector 19 Occ=0.000000D+00 E= 3.315430D+00 - MO Center= 2.1D-17, -1.9D-17, -7.9D-17, r^2= 7.5D-01 + 18 1.578122 1 P dyz 15 -0.696073 1 P dxy + 16 0.158154 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.466350D+00 + MO Center= -5.2D-17, -5.6D-17, -5.2D-17, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 5.880673 1 P s 14 2.590212 1 P dxx - 17 2.590212 1 P dyy 19 2.590212 1 P dzz - 2 0.627647 1 P s 1 0.202654 1 P s + 3 5.885762 1 P s 14 2.589750 1 P dxx + 17 2.589750 1 P dyy 19 2.589750 1 P dzz + 2 0.633448 1 P s 1 0.205538 1 P s + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 8 9 7 10 + overlap 1.000 1.000 0.879 0.882 0.996 1.000 0.854 0.970 0.846 0.940 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 14 15 16 17 18 19 + overlap 0.789 0.772 1.000 0.980 0.980 0.797 0.837 0.785 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7502 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.66E-4 2.70E-4 2.72E-4 4.53E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.60E-2 2.70E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.10 0.11 0.11 0.11 0.11 0.11 1.88E-2 0.0 0.0 0.0 +dft:xcrho 48 57 66 1.20E-2 1.70E-2 1.90E-2 1.59E-2 1.64E-2 1.70E-2 2.57E-4 0.0 0.0 0.0 +dft:tabcd 48 57 66 9.00E-3 1.07E-2 1.30E-2 1.14E-2 1.15E-2 1.17E-2 1.77E-4 0.0 0.0 0.0 +dft:ebf 48 57 66 6.00E-3 9.00E-3 1.10E-2 7.66E-3 7.90E-3 8.13E-3 1.23E-4 0.0 0.0 0.0 +dft:excf 48 57 66 1.60E-2 1.92E-2 2.10E-2 2.10E-2 2.15E-2 2.22E-2 3.36E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 7.50E-4 1.00E-3 8.57E-4 8.60E-4 8.63E-4 6.64E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.84E-5 4.98E-5 5.13E-5 8.54E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.19E-3 1.19E-3 1.19E-3 9.90E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.25E-3 5.00E-3 4.14E-3 4.14E-3 4.14E-3 6.90E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.10 0.11 0.11 0.11 0.11 0.11 1.89E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.25E-3 2.00E-3 2.55E-3 2.63E-3 2.66E-3 2.92E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.00E-3 6.00E-3 5.79E-3 5.80E-3 5.81E-3 5.81E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.14 0.15 0.15 0.16 0.16 0.16 0.16 0.0 0.0 0.0 +dft:total 1 1 1 0.15 0.15 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.13D-04s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F T T F 0.000000 1.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.19 + Beta : 0.46 + Gamma : 0.33 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 2.4 + Time prior to 1st pass: 2.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.5386500478 -3.41D+02 1.79D-02 3.55D-02 2.5 + 7.83D-03 2.22D-02 + d= 0,ls=0.0,diis 2 -340.5542951446 -1.56D-02 3.33D-03 8.47D-04 2.5 + 4.08D-03 1.14D-03 + d= 0,ls=0.0,diis 3 -340.5549831562 -6.88D-04 8.73D-04 6.98D-05 2.5 + 2.75D-04 3.91D-05 + d= 0,ls=0.0,diis 4 -340.5550255183 -4.24D-05 1.81D-04 1.03D-06 2.6 + 3.48D-04 4.43D-06 + d= 0,ls=0.0,diis 5 -340.5550296359 -4.12D-06 1.77D-05 1.46D-08 2.6 + 3.05D-05 2.53D-08 + d= 0,ls=0.0,diis 6 -340.5550296641 -2.82D-08 1.30D-06 9.14D-11 2.6 + 4.09D-07 8.81D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -340.555029664105 + One electron energy = -471.219149917656 + Coulomb energy = 153.113305595364 + Exchange-Corr. energy = -22.449185341814 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999988785 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.715240D+01 + MO Center= 1.5D-18, -3.1D-18, -2.1D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996790 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.621776D+00 + MO Center= -4.4D-17, -9.8D-17, 5.7D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042564 1 P s 1 0.297922 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.787579D+00 + MO Center= 1.6D-17, 4.2D-17, -7.0D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.673110 1 P pz 6 0.660831 1 P py + 5 0.317702 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.787579D+00 + MO Center= 4.9D-17, 7.6D-19, 2.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.917193 1 P px 6 -0.382296 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.787579D+00 + MO Center= 3.3D-17, -7.7D-18, 1.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.730969 1 P pz 6 0.638640 1 P py + 5 0.220300 1 P px + + Vector 6 Occ=1.000000D+00 E=-6.608412D-01 + MO Center= 3.4D-17, -3.7D-17, 5.1D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.598148 1 P s 4 -0.462735 1 P s + 2 0.358706 1 P s + + Vector 7 Occ=1.000000D+00 E=-3.051809D-01 + MO Center= -1.4D-16, 1.1D-16, -4.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.693066 1 P px 11 -0.323150 1 P px + 10 0.271398 1 P pz 5 -0.244652 1 P px + 9 0.203091 1 P py + + Vector 8 Occ=1.000000D+00 E=-3.051809D-01 + MO Center= 1.9D-16, -2.0D-17, -9.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.693298 1 P pz 13 -0.323259 1 P pz + 8 -0.310792 1 P px 7 -0.244734 1 P pz + + Vector 9 Occ=1.000000D+00 E=-3.051809D-01 + MO Center= 9.7D-17, -7.1D-17, 2.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.732126 1 P py 12 -0.341362 1 P py + 6 -0.258440 1 P py 10 -0.202298 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.837654D-01 + MO Center= -5.6D-16, -4.2D-16, 2.8D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.215779 1 P pz 10 1.092030 1 P pz + 7 -0.267899 1 P pz 11 -0.175313 1 P px + 12 -0.171293 1 P py 8 -0.157469 1 P px + 9 -0.153858 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.837654D-01 + MO Center= 3.2D-15, -2.9D-16, 5.5D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.227407 1 P px 8 1.102475 1 P px + 5 -0.270461 1 P px 13 0.169244 1 P pz + 10 0.152017 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.837654D-01 + MO Center= -3.2D-18, -1.2D-15, -2.2D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.227123 1 P py 9 1.102219 1 P py + 6 -0.270399 1 P py 13 0.177293 1 P pz + 10 0.159247 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.315002D-01 + MO Center= -2.9D-15, 1.6D-15, -2.8D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834154 1 P s 3 1.504535 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.083504D-01 + MO Center= 4.9D-17, 1.5D-16, -5.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.996503 1 P dyy 19 -0.526139 1 P dzz + 14 -0.470364 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 7.083504D-01 + MO Center= 4.5D-17, 4.6D-18, 2.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.881775 1 P dxx 19 -0.844906 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 7.083504D-01 + MO Center= 2.3D-16, 7.9D-16, -1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.696212 1 P dxy 18 -0.280155 1 P dyz + 16 -0.190943 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 7.083504D-01 + MO Center= 2.9D-16, 3.9D-16, -1.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.461541 1 P dyz 16 0.854640 1 P dxz + 15 0.343108 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.083504D-01 + MO Center= 3.8D-16, -2.3D-16, -3.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.486776 1 P dxz 18 -0.883295 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.312786D+00 + MO Center= 2.9D-17, -2.1D-17, -9.1D-18, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.889379 1 P s 14 2.589935 1 P dxx + 17 2.589935 1 P dyy 19 2.589935 1 P dzz + 2 0.631863 1 P s 1 0.203896 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.713895D+01 + MO Center= 4.2D-19, -8.8D-21, 1.2D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996826 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.606480D+00 + MO Center= -1.6D-18, 1.3D-17, 5.0D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043314 1 P s 1 0.298071 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.765229D+00 + MO Center= 1.8D-17, -1.0D-16, -1.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.822457 1 P py 7 -0.429171 1 P pz + 5 0.362204 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.765229D+00 + MO Center= -3.3D-17, 3.6D-17, -1.8D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.793888 1 P pz 5 0.579931 1 P px + 6 0.158866 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.765229D+00 + MO Center= 8.4D-18, -2.9D-17, 1.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.724089 1 P px 6 -0.538648 1 P py + 7 -0.421153 1 P pz + + Vector 6 Occ=1.000000D+00 E=-4.871707D-01 + MO Center= 8.0D-17, 1.1D-16, 7.3D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.654610 1 P s 4 -0.467994 1 P s + 2 0.362764 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.125104D-02 + MO Center= 3.4D-17, -2.3D-17, 1.1D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.570456 1 P pz 13 -0.522206 1 P pz + 7 -0.217734 1 P pz + + Vector 8 Occ=0.000000D+00 E=-1.125104D-02 + MO Center= -1.2D-16, 1.0D-16, -1.1D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.518561 1 P px 11 -0.474700 1 P px + 9 -0.289244 1 P py 12 0.264779 1 P py + 5 -0.197926 1 P px + + Vector 9 Occ=0.000000D+00 E=-1.125104D-02 + MO Center= 2.1D-17, 4.0D-17, 5.4D-18, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.497995 1 P py 12 -0.455874 1 P py + 8 0.278251 1 P px 11 -0.254716 1 P px + 6 -0.190077 1 P py 10 0.164765 1 P pz + 13 -0.150829 1 P pz + + Vector 10 Occ=0.000000D+00 E= 3.563070D-01 + MO Center= -2.8D-16, 7.4D-16, -3.5D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.192649 1 P pz 13 1.146931 1 P pz + 7 -0.303984 1 P pz 9 -0.220454 1 P py + 12 -0.212003 1 P py + + Vector 11 Occ=0.000000D+00 E= 3.563070D-01 + MO Center= 3.2D-15, 3.0D-16, -2.1D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.207278 1 P px 11 1.160999 1 P px + 5 -0.307713 1 P px + + Vector 12 Occ=0.000000D+00 E= 3.563070D-01 + MO Center= 2.9D-16, -2.1D-15, -3.1D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.190323 1 P py 12 1.144694 1 P py + 6 -0.303391 1 P py 10 0.231005 1 P pz + 13 0.222150 1 P pz + + Vector 13 Occ=0.000000D+00 E= 4.088442D-01 + MO Center= -3.2D-15, 8.9D-16, 3.8D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.832826 1 P s 3 1.516667 1 P s + + Vector 14 Occ=0.000000D+00 E= 8.508410D-01 + MO Center= 1.4D-16, -8.3D-17, 2.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.990724 1 P dzz 14 -0.591316 1 P dxx + 17 -0.399407 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 8.508410D-01 + MO Center= -1.7D-17, 6.3D-17, -2.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.911743 1 P dyy 14 -0.805786 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 8.508410D-01 + MO Center= -4.9D-17, -1.6D-16, 7.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.581959 1 P dyz 16 0.551677 1 P dxz + 15 -0.425092 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 8.508410D-01 + MO Center= 1.7D-16, 2.1D-16, 1.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.466592 1 P dxy 16 0.908378 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 8.508410D-01 + MO Center= 2.1D-16, -2.3D-16, -8.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.365015 1 P dxz 15 -0.809560 1 P dxy + 18 -0.689370 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.383318D+00 + MO Center= -1.4D-17, 3.4D-17, 2.2D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.880245 1 P s 14 2.590204 1 P dxx + 17 2.590204 1 P dyy 19 2.590204 1 P dzz + 2 0.628175 1 P s 1 0.202855 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 7 9 10 + overlap 1.000 1.000 0.956 0.853 0.817 1.000 0.731 0.864 0.634 0.960 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 14 17 16 18 19 + overlap 0.955 0.980 1.000 0.895 0.896 0.760 0.875 0.873 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7501 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.68E-4 2.71E-4 2.73E-4 4.55E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.55E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.19 0.19 0.19 0.20 0.20 0.20 3.30E-2 0.0 0.0 0.0 +dft:xcrho 42 57 72 3.40E-2 3.65E-2 3.90E-2 3.85E-2 3.90E-2 3.96E-2 5.50E-4 0.0 0.0 0.0 +dft:tabcd 42 57 72 4.60E-2 5.42E-2 6.20E-2 5.27E-2 5.52E-2 5.68E-2 7.88E-4 0.0 0.0 0.0 +dft:ebf 42 57 72 2.20E-2 2.45E-2 2.60E-2 2.28E-2 2.38E-2 2.53E-2 3.51E-4 0.0 0.0 0.0 +dft:excf 42 57 72 1.40E-2 2.00E-2 2.40E-2 1.84E-2 1.89E-2 1.99E-2 2.77E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.42E-4 8.43E-4 8.46E-4 6.51E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.71E-5 4.84E-5 8.07E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.19E-3 1.19E-3 1.19E-3 9.92E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 4.50E-3 5.00E-3 4.08E-3 4.08E-3 4.09E-3 6.81E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.19 0.19 0.19 0.20 0.20 0.20 3.31E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.75E-3 2.00E-3 2.56E-3 2.64E-3 2.68E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 5.25E-3 6.00E-3 5.80E-3 5.82E-3 5.83E-3 5.83E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.23 0.23 0.23 0.24 0.24 0.24 0.24 0.0 0.0 0.0 +dft:total 1 1 1 0.24 0.24 0.24 0.25 0.25 0.25 0.25 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 7.56D-05s + + + Task times cpu: 0.2s wall: 0.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F T F F 0.000000 1.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-LSD Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.50 + Beta : 0.50 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 2.7 + Time prior to 1st pass: 2.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -339.7998876702 -3.40D+02 1.51D-02 3.40D-02 2.7 + 5.47D-03 1.92D-02 + d= 0,ls=0.0,diis 2 -339.8146579271 -1.48D-02 2.54D-03 5.82D-04 2.7 + 2.90D-03 7.36D-04 + d= 0,ls=0.0,diis 3 -339.8152175480 -5.60D-04 7.49D-04 3.58D-05 2.7 + 7.32D-04 4.22D-05 + d= 0,ls=0.0,diis 4 -339.8152785333 -6.10D-05 2.66D-04 2.13D-06 2.8 + 4.58D-04 7.10D-06 + d= 0,ls=0.0,diis 5 -339.8152860161 -7.48D-06 4.01D-05 8.46D-08 2.8 + 4.14D-05 4.87D-08 + d= 0,ls=0.0,diis 6 -339.8152861009 -8.47D-08 1.76D-06 2.59D-10 2.8 + 1.76D-06 1.69D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -339.815286100890 + One electron energy = -471.192290506347 + Coulomb energy = 153.087420315352 + Exchange-Corr. energy = -21.710415909895 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999988815 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.805597D+01 + MO Center= 1.7D-18, 2.7D-18, 2.6D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996530 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.971297D+00 + MO Center= -7.7D-17, -1.3D-16, -1.7D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043891 1 P s 1 0.299096 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.048374D+00 + MO Center= -7.9D-17, 1.7D-17, 1.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.799574 1 P px 6 -0.532456 1 P py + 7 -0.263068 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.048374D+00 + MO Center= 7.4D-17, 9.6D-17, 4.8D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.743798 1 P py 5 0.592663 1 P px + 7 0.295885 1 P pz + + Vector 5 Occ=1.000000D+00 E=-5.048374D+00 + MO Center= 3.1D-17, -4.0D-17, 1.1D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.913937 1 P pz 6 -0.394065 1 P py + + Vector 6 Occ=1.000000D+00 E=-7.580837D-01 + MO Center= 1.6D-16, -2.0D-16, -2.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.579988 1 P s 4 -0.472646 1 P s + 2 0.355357 1 P s + + Vector 7 Occ=1.000000D+00 E=-3.634771D-01 + MO Center= 1.6D-16, 9.8D-17, -2.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.621785 1 P px 10 0.362878 1 P pz + 11 -0.289477 1 P px 9 0.278380 1 P py + 5 -0.218361 1 P px 13 -0.168941 1 P pz + + Vector 8 Occ=1.000000D+00 E=-3.634771D-01 + MO Center= -4.2D-17, 1.2D-16, 3.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.647335 1 P pz 9 -0.360434 1 P py + 13 -0.301372 1 P pz 7 -0.227334 1 P pz + 8 -0.216418 1 P px 12 0.167803 1 P py + + Vector 9 Occ=1.000000D+00 E=-3.634771D-01 + MO Center= 3.9D-17, 5.6D-17, -4.6D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.623205 1 P py 8 -0.402913 1 P px + 12 -0.290138 1 P py 6 -0.218860 1 P py + 10 0.212296 1 P pz 11 0.187580 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.297090D-01 + MO Center= -1.9D-15, -2.2D-16, 3.2D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.226762 1 P px 8 1.101581 1 P px + 5 -0.269152 1 P px 13 -0.179591 1 P pz + 10 -0.161265 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.297090D-01 + MO Center= -4.6D-17, -2.0D-15, 1.7D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.235515 1 P py 9 1.109441 1 P py + 6 -0.271072 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.297090D-01 + MO Center= -2.9D-16, -1.3D-16, -1.6D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.222560 1 P pz 10 1.097808 1 P pz + 7 -0.268230 1 P pz 11 0.181983 1 P px + 8 0.163413 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.833839D-01 + MO Center= 2.1D-15, 2.0D-15, 1.4D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.831643 1 P s 3 1.484656 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.901125D-01 + MO Center= -5.1D-17, -2.7D-16, -2.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.964248 1 P dyy 19 -0.708793 1 P dzz + 14 -0.255455 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 7.901125D-01 + MO Center= 1.6D-16, -1.4D-17, -7.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.936340 1 P dxx 19 -0.683821 1 P dzz + 15 -0.422699 1 P dxy 17 -0.252519 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 7.901125D-01 + MO Center= 4.7D-16, 7.0D-16, -6.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.554135 1 P dxy 18 0.545715 1 P dyz + 16 -0.338529 1 P dxz 14 0.233561 1 P dxx + 19 -0.163164 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 7.901125D-01 + MO Center= 2.5D-16, -2.8D-17, 2.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.530180 1 P dxz 18 -0.613492 1 P dyz + 15 0.520798 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.901125D-01 + MO Center= -5.8D-17, 6.6D-17, -1.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.521963 1 P dyz 16 0.736976 1 P dxz + 15 -0.367094 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.453893D+00 + MO Center= -2.1D-17, -3.4D-17, -3.3D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.896172 1 P s 14 2.589333 1 P dxx + 17 2.589333 1 P dyy 19 2.589333 1 P dzz + 2 0.631737 1 P s 1 0.204250 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.803873D+01 + MO Center= 1.5D-18, 4.9D-19, 1.8D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996582 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.952336D+00 + MO Center= -3.3D-18, -8.0D-17, -1.2D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044750 1 P s 1 0.299229 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.017973D+00 + MO Center= -9.7D-18, 9.9D-17, -2.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.988913 1 P py + + Vector 4 Occ=1.000000D+00 E=-5.017973D+00 + MO Center= -3.7D-18, 6.2D-18, 6.0D-19, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.976096 1 P px 7 -0.198637 1 P pz + + Vector 5 Occ=1.000000D+00 E=-5.017973D+00 + MO Center= 3.4D-17, -9.7D-18, 2.1D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.969566 1 P pz 5 0.195326 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.407350D-01 + MO Center= -3.7D-17, -2.0D-17, 4.2D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.626582 1 P s 4 -0.478790 1 P s + 2 0.357867 1 P s + + Vector 7 Occ=0.000000D+00 E= 3.294726D-02 + MO Center= 3.3D-17, 4.8D-17, 2.9D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.582982 1 P px 8 -0.492501 1 P px + 5 0.196304 1 P px + + Vector 8 Occ=0.000000D+00 E= 3.294726D-02 + MO Center= 2.4D-16, -6.5D-17, 2.6D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.493433 1 P pz 10 -0.416851 1 P pz + 12 -0.363681 1 P py 9 0.307237 1 P py + 7 0.166151 1 P pz + + Vector 9 Occ=0.000000D+00 E= 3.294726D-02 + MO Center= -7.0D-18, -1.3D-17, 1.8D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.475861 1 P py 9 -0.402006 1 P py + 13 0.338330 1 P pz 10 -0.285820 1 P pz + 11 0.189401 1 P px 6 0.160234 1 P py + 8 -0.160006 1 P px + + Vector 10 Occ=0.000000D+00 E= 4.093085D-01 + MO Center= 1.9D-16, 1.7D-16, -9.9D-17, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.179533 1 P py 12 1.070411 1 P py + 8 0.334733 1 P px 6 -0.304364 1 P py + 11 0.303765 1 P px 10 -0.253131 1 P pz + 13 -0.229713 1 P pz + + Vector 11 Occ=0.000000D+00 E= 4.093085D-01 + MO Center= -6.2D-16, -1.1D-17, -3.0D-16, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.185117 1 P px 11 1.075478 1 P px + 9 -0.370624 1 P py 12 -0.336336 1 P py + 5 -0.305805 1 P px 10 -0.159861 1 P pz + + Vector 12 Occ=0.000000D+00 E= 4.093085D-01 + MO Center= 7.1D-17, 8.6D-18, -1.4D-16, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.215643 1 P pz 13 1.103180 1 P pz + 7 -0.313682 1 P pz 8 0.225547 1 P px + 11 0.204681 1 P px 9 0.196873 1 P py + 12 0.178660 1 P py + + Vector 13 Occ=0.000000D+00 E= 4.545672D-01 + MO Center= 7.9D-16, -1.1D-16, 3.2D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.830044 1 P s 3 1.478240 1 P s + 14 -0.150330 1 P dxx 17 -0.150330 1 P dyy + 19 -0.150330 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.349106D-01 + MO Center= 5.7D-17, -4.5D-16, -7.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.894302 1 P dyy 19 -0.828184 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 9.349106D-01 + MO Center= -4.7D-16, -2.0D-17, -6.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.526735 1 P dyz 16 0.460501 1 P dxz + 14 0.354648 1 P dxx 15 -0.276657 1 P dxy + 19 -0.205399 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 9.349106D-01 + MO Center= 8.1D-18, -3.8D-17, -5.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.112099 1 P dxy 16 0.964678 1 P dxz + 14 0.466637 1 P dxx 18 -0.417300 1 P dyz + 19 -0.269527 1 P dzz 17 -0.197110 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 9.349106D-01 + MO Center= -2.4D-16, 1.5D-16, -1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.873630 1 P dxz 14 0.802677 1 P dxx + 19 -0.445939 1 P dzz 15 -0.397686 1 P dxy + 18 -0.371202 1 P dyz 17 -0.356737 1 P dyy + + Vector 18 Occ=0.000000D+00 E= 9.349106D-01 + MO Center= -6.3D-16, -7.7D-17, 4.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.231484 1 P dxy 16 -1.043786 1 P dxz + 18 0.594836 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.516949D+00 + MO Center= -1.9D-17, -2.1D-17, -1.8D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.893008 1 P s 14 2.589201 1 P dxx + 17 2.589201 1 P dyy 19 2.589201 1 P dzz + 2 0.628933 1 P s 1 0.203626 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 9 8 7 11 + overlap 1.000 1.000 0.831 0.684 0.853 1.000 0.769 0.915 0.717 0.941 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 14 17 18 16 15 19 + overlap 0.939 0.974 1.000 0.977 0.829 0.847 0.798 0.918 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7501 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.66E-4 2.69E-4 2.70E-4 4.51E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.60E-2 2.70E-2 2.64E-2 2.64E-2 2.64E-2 2.64E-2 0.0 0.0 0.0 +dft: xc 6 6 6 9.60E-2 9.90E-2 0.10 0.10 0.10 0.10 1.71E-2 0.0 0.0 0.0 +dft:xcrho 42 57 66 1.30E-2 1.47E-2 1.60E-2 1.59E-2 1.62E-2 1.65E-2 2.50E-4 0.0 0.0 0.0 +dft:tabcd 42 57 66 1.00E-2 1.12E-2 1.20E-2 1.13E-2 1.19E-2 1.22E-2 1.85E-4 0.0 0.0 0.0 +dft:ebf 42 57 66 5.00E-3 7.00E-3 1.00E-2 7.68E-3 7.93E-3 8.30E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 42 57 66 1.00E-2 1.22E-2 1.40E-2 1.10E-2 1.13E-2 1.18E-2 1.79E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.50E-4 8.52E-4 8.54E-4 6.57E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.68E-5 4.91E-5 8.19E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.18E-3 1.18E-3 1.18E-3 9.83E-5 0.0 0.0 0.0 +dft:diis 6 6 6 9.99E-4 2.50E-3 3.00E-3 4.25E-3 4.25E-3 4.25E-3 7.09E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 9.70E-2 0.10 0.10 0.10 0.10 0.10 1.72E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.75E-3 2.00E-3 2.57E-3 2.65E-3 2.68E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.00E-3 6.00E-3 6.02E-3 6.03E-3 6.04E-3 6.04E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.14 0.14 0.14 0.15 0.15 0.15 0.15 0.0 0.0 0.0 +dft:total 1 1 1 0.14 0.15 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 7.56D-05s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F T F 0.000000 1.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + Filatov Thiel 1997 Method X Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 2.8 + Time prior to 1st pass: 2.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.6326006171 -3.41D+02 2.30D-02 3.29D-02 2.9 + 7.09D-03 1.96D-02 + d= 0,ls=0.0,diis 2 -340.6439960589 -1.14D-02 9.93D-03 4.40D-03 2.9 + 6.49D-03 2.49D-03 + d= 0,ls=0.0,diis 3 -340.6470778733 -3.08D-03 2.62D-03 6.66D-04 2.9 + 1.43D-03 3.90D-04 + d= 0,ls=0.0,diis 4 -340.6474589390 -3.81D-04 5.21D-05 1.41D-07 3.0 + 8.67D-05 3.04D-07 + d= 0,ls=0.0,diis 5 -340.6474592513 -3.12D-07 1.47D-06 1.17D-09 3.0 + 1.20D-05 6.09D-09 + d= 0,ls=0.0,diis 6 -340.6474592552 -3.89D-09 2.79D-08 2.54D-13 3.0 + 1.37D-07 9.49D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -340.647459255181 + One electron energy = -471.151765161104 + Coulomb energy = 153.039516135011 + Exchange-Corr. energy = -22.535210229088 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999988409 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.642041D+01 + MO Center= -8.1D-19, 2.2D-18, 1.3D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996938 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.312058D+00 + MO Center= -5.3D-17, -5.2D-18, -3.1D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042629 1 P s 1 0.297517 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.521700D+00 + MO Center= 5.0D-17, 1.9D-17, -1.3D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.867815 1 P py 7 -0.464540 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.521700D+00 + MO Center= 5.5D-17, -8.4D-17, 8.0D-18, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.929866 1 P px 7 -0.351943 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.521700D+00 + MO Center= 9.3D-18, 5.5D-17, 8.6D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.806230 1 P pz 6 0.485191 1 P py + 5 0.322879 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.144813D-01 + MO Center= -1.5D-16, -2.6D-17, 2.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.599443 1 P s 4 -0.444262 1 P s + 2 0.358191 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.058903D-01 + MO Center= -1.2D-17, 2.5D-17, 1.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.743188 1 P py 12 -0.354361 1 P py + 6 -0.263903 1 P py 8 -0.165297 1 P px + + Vector 8 Occ=1.000000D+00 E=-2.058903D-01 + MO Center= 1.4D-16, 1.0D-16, 1.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.638815 1 P pz 8 0.422976 1 P px + 13 -0.304595 1 P pz 7 -0.226841 1 P pz + 11 -0.201681 1 P px 5 -0.150197 1 P px + + Vector 9 Occ=1.000000D+00 E=-2.058903D-01 + MO Center= 1.4D-17, 1.2D-16, -2.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.617341 1 P px 10 -0.414207 1 P pz + 11 -0.294356 1 P px 5 -0.219216 1 P px + 13 0.197499 1 P pz 9 0.186185 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.158002D-01 + MO Center= 2.8D-16, 2.0D-15, 1.2D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.218033 1 P py 9 1.098983 1 P py + 6 -0.270823 1 P py 11 0.224628 1 P px + 8 0.202673 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.158002D-01 + MO Center= -1.6D-16, -1.6D-17, -3.4D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.238571 1 P pz 10 1.117514 1 P pz + 7 -0.275390 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.158002D-01 + MO Center= -2.3D-15, 1.9D-16, 1.1D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.218033 1 P px 8 1.098983 1 P px + 5 -0.270824 1 P px 12 -0.224625 1 P py + 9 -0.202671 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.545780D-01 + MO Center= 2.1D-15, -2.7D-15, 3.3D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.838701 1 P s 3 1.503550 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.908720D-01 + MO Center= -2.4D-16, -2.9D-17, -9.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.982567 1 P dxx 17 -0.640769 1 P dyy + 19 -0.341798 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 5.908720D-01 + MO Center= -2.1D-17, -1.8D-16, -9.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.936747 1 P dzz 17 -0.764978 1 P dyy + 14 -0.171769 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 5.908720D-01 + MO Center= 3.9D-16, 7.5D-16, 2.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.602825 1 P dxy 16 0.631131 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 5.908720D-01 + MO Center= 1.1D-17, -1.4D-16, -9.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.686726 1 P dyz 16 -0.296752 1 P dxz + 15 0.257514 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.908720D-01 + MO Center= 6.2D-16, 3.7D-16, -5.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.581182 1 P dxz 15 -0.590126 1 P dxy + 18 0.369797 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.169502D+00 + MO Center= 1.7D-18, -3.0D-17, 8.1D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.889494 1 P s 14 2.589996 1 P dxx + 17 2.589996 1 P dyy 19 2.589996 1 P dzz + 2 0.632274 1 P s 1 0.203823 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.640978D+01 + MO Center= -4.0D-18, -7.2D-19, 2.4D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996968 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.301671D+00 + MO Center= 2.1D-17, 8.5D-18, -4.2D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043063 1 P s 1 0.297603 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.505878D+00 + MO Center= -3.3D-17, -5.5D-17, -1.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.821673 1 P py 7 -0.520947 1 P pz + 5 -0.211898 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.505878D+00 + MO Center= -3.3D-17, 1.2D-17, 2.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.784562 1 P px 7 -0.588783 1 P pz + 6 -0.170965 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.505878D+00 + MO Center= -1.7D-17, -6.1D-18, -7.9D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.611049 1 P pz 5 0.575321 1 P px + 6 0.535777 1 P py + + Vector 6 Occ=1.000000D+00 E=-3.826433D-01 + MO Center= -2.8D-16, 3.2D-16, 2.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.634669 1 P s 4 -0.471948 1 P s + 2 0.361862 1 P s + + Vector 7 Occ=0.000000D+00 E=-8.551116D-02 + MO Center= -1.7D-16, -4.0D-17, -3.8D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.671792 1 P pz 13 -0.463721 1 P pz + 7 -0.246540 1 P pz + + Vector 8 Occ=0.000000D+00 E=-8.551116D-02 + MO Center= -3.1D-16, 1.9D-18, -3.3D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.672044 1 P py 12 -0.463895 1 P py + 6 -0.246633 1 P py + + Vector 9 Occ=0.000000D+00 E=-8.551116D-02 + MO Center= 3.5D-16, 8.1D-17, 9.5D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.672068 1 P px 11 -0.463912 1 P px + 5 -0.246642 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.826395D-01 + MO Center= -6.8D-16, -4.1D-16, -1.0D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.911473 1 P pz 10 0.889678 1 P pz + 11 0.685647 1 P px 8 0.669252 1 P px + 12 0.388275 1 P py 9 0.378990 1 P py + 7 -0.223261 1 P pz 5 -0.167946 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.826395D-01 + MO Center= -3.4D-15, -2.2D-15, 3.4D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.782911 1 P pz 10 0.764189 1 P pz + 11 -0.720998 1 P px 8 -0.703757 1 P px + 12 -0.564682 1 P py 9 -0.551180 1 P py + 7 -0.191770 1 P pz 5 0.176605 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.826395D-01 + MO Center= -1.6D-15, 2.3D-15, 6.3D-17, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.990974 1 P py 9 0.967277 1 P py + 11 -0.679488 1 P px 8 -0.663239 1 P px + 6 -0.242734 1 P py 5 0.166437 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.406984D-01 + MO Center= 5.5D-15, 7.9D-16, -2.5D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.831768 1 P s 3 1.536939 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.331666D-01 + MO Center= -8.7D-18, -4.0D-17, -9.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.874742 1 P dyy 19 -0.849693 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 7.331666D-01 + MO Center= 1.1D-16, -2.4D-16, -8.9D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.990836 1 P dxx 19 -0.516839 1 P dzz + 17 -0.473997 1 P dyy 15 0.229345 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 7.331666D-01 + MO Center= -5.2D-17, -3.2D-17, -5.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.452907 1 P dxz 18 0.738266 1 P dyz + 15 -0.564525 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 7.331666D-01 + MO Center= 1.1D-16, -2.2D-16, 6.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.532507 1 P dyz 16 -0.803617 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 7.331666D-01 + MO Center= 3.7D-16, -4.9D-16, -1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.620470 1 P dxy 16 0.481642 1 P dxz + 18 0.304928 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.244906D+00 + MO Center= -2.2D-17, -1.9D-17, 5.8D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.877169 1 P s 14 2.590631 1 P dxx + 17 2.590631 1 P dyy 19 2.590631 1 P dzz + 2 0.628814 1 P s 1 0.202691 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 7 9 12 + overlap 1.000 1.000 0.995 0.952 0.947 1.000 0.952 0.856 0.817 0.704 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 15 14 18 17 16 19 + overlap 0.754 0.701 1.000 0.961 0.970 0.945 0.937 0.962 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.73E-4 2.75E-4 2.77E-4 4.61E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.55E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.19 0.20 0.20 0.20 0.20 0.20 3.36E-2 0.0 0.0 0.0 +dft:xcrho 48 57 66 3.60E-2 3.80E-2 4.00E-2 3.75E-2 3.88E-2 3.97E-2 6.02E-4 0.0 0.0 0.0 +dft:tabcd 48 57 66 5.10E-2 5.50E-2 6.00E-2 5.24E-2 5.47E-2 5.63E-2 8.53E-4 0.0 0.0 0.0 +dft:ebf 48 57 66 1.90E-2 2.35E-2 2.70E-2 2.24E-2 2.36E-2 2.55E-2 3.86E-4 0.0 0.0 0.0 +dft:excf 48 57 66 3.80E-2 4.12E-2 4.50E-2 4.03E-2 4.20E-2 4.44E-2 6.72E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.36E-4 8.37E-4 8.39E-4 6.45E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.71E-5 5.01E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.17E-3 1.17E-3 1.18E-3 9.81E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 4.07E-3 4.07E-3 4.07E-3 6.79E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.19 0.20 0.20 0.20 0.20 0.20 3.37E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.00E-3 2.00E-3 2.56E-3 2.64E-3 2.67E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.25E-3 5.00E-3 5.72E-3 5.73E-3 5.74E-3 5.74E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.23 0.23 0.23 0.24 0.24 0.24 0.24 0.0 0.0 0.0 +dft:total 1 1 1 0.24 0.24 0.24 0.25 0.25 0.25 0.25 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 7.56D-05s + + + Task times cpu: 0.2s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F T T F 0.000000 1.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Gill 1996 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 3.1 + Time prior to 1st pass: 3.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.6542977842 -3.41D+02 2.44D-02 4.34D-02 3.1 + 8.97D-03 2.80D-02 + d= 0,ls=0.0,diis 2 -340.6666645359 -1.24D-02 1.12D-02 5.31D-03 3.1 + 7.03D-03 2.79D-03 + d= 0,ls=0.0,diis 3 -340.6703124312 -3.65D-03 2.94D-03 8.40D-04 3.2 + 1.66D-03 5.03D-04 + d= 0,ls=0.0,diis 4 -340.6707808886 -4.68D-04 6.55D-05 2.07D-07 3.2 + 7.98D-05 3.31D-07 + d= 0,ls=0.0,diis 5 -340.6707812785 -3.90D-07 3.86D-06 4.01D-10 3.2 + 1.47D-05 8.14D-09 + d= 0,ls=0.0,diis 6 -340.6707812848 -6.25D-09 3.91D-07 2.28D-11 3.3 + 8.58D-07 3.72D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -340.670781284760 + One electron energy = -471.231739559538 + Coulomb energy = 153.123828851512 + Exchange-Corr. energy = -22.562870576735 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999988580 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.639959D+01 + MO Center= -4.3D-19, -3.8D-18, -6.8D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996751 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.313599D+00 + MO Center= -2.6D-17, -9.2D-17, 3.5D-18, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041177 1 P s 1 0.297427 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.544468D+00 + MO Center= -1.3D-17, 6.0D-17, -1.3D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.853064 1 P py 5 -0.496326 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.544468D+00 + MO Center= 2.4D-17, -1.5D-17, -1.9D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.833167 1 P pz 5 -0.514162 1 P px + 6 -0.176737 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.544468D+00 + MO Center= 2.3D-17, 6.1D-17, 5.1D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.692145 1 P px 7 0.529046 1 P pz + 6 0.480429 1 P py + + Vector 6 Occ=1.000000D+00 E=-5.173409D-01 + MO Center= -4.0D-16, -1.2D-16, -1.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.621527 1 P s 4 -0.441700 1 P s + 2 0.361573 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.094520D-01 + MO Center= 4.8D-17, -6.9D-17, -1.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.552245 1 P pz 9 0.524285 1 P py + 13 0.260456 1 P pz 12 -0.247269 1 P py + 7 0.195816 1 P pz 6 -0.185902 1 P py + + Vector 8 Occ=1.000000D+00 E=-2.094520D-01 + MO Center= 2.6D-16, -1.4D-16, -3.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.730060 1 P px 11 -0.344319 1 P px + 5 -0.258866 1 P px 9 -0.228854 1 P py + + Vector 9 Occ=1.000000D+00 E=-2.094520D-01 + MO Center= 1.3D-16, -3.1D-17, 1.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.529516 1 P pz 9 0.513763 1 P py + 13 -0.249736 1 P pz 12 -0.242306 1 P py + 8 0.216475 1 P px 7 -0.187757 1 P pz + 6 -0.182171 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.112653D-01 + MO Center= -9.1D-16, -4.3D-16, 1.1D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.936778 1 P pz 10 0.843356 1 P pz + 11 -0.744579 1 P px 8 -0.670324 1 P px + 12 -0.322710 1 P py 9 -0.290527 1 P py + 7 -0.207645 1 P pz 5 0.165042 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.112653D-01 + MO Center= -2.0D-15, 6.1D-16, -1.5D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.987897 1 P px 8 0.889377 1 P px + 13 0.671006 1 P pz 10 0.604089 1 P pz + 12 -0.331516 1 P py 9 -0.298455 1 P py + 5 -0.218976 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.112653D-01 + MO Center= -2.5D-16, -4.5D-15, -2.0D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.149804 1 P py 9 1.035137 1 P py + 13 0.456388 1 P pz 10 0.410874 1 P pz + 6 -0.254864 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.458548D-01 + MO Center= 3.4D-15, 4.4D-15, 2.3D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839299 1 P s 3 1.516288 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.885661D-01 + MO Center= -2.2D-17, -5.7D-16, 7.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.994108 1 P dyy 14 -0.570649 1 P dxx + 19 -0.423459 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 5.885661D-01 + MO Center= -2.4D-16, -1.6D-17, 3.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.874551 1 P dzz 14 -0.793251 1 P dxx + 16 -0.309501 1 P dxz 18 0.278956 1 P dyz + 15 -0.158116 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 5.885661D-01 + MO Center= 5.5D-16, -1.0D-16, 8.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.640368 1 P dxz 15 0.287064 1 P dxy + 18 -0.284326 1 P dyz 19 0.211284 1 P dzz + 14 -0.160466 1 P dxx + + Vector 17 Occ=0.000000D+00 E= 5.885661D-01 + MO Center= -5.6D-17, -8.5D-17, -6.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.667443 1 P dyz 16 0.369197 1 P dxz + 15 -0.171513 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.885661D-01 + MO Center= 3.2D-16, 6.9D-16, -6.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.690169 1 P dxy 16 -0.266352 1 P dxz + 18 0.245048 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.151744D+00 + MO Center= -2.9D-17, 3.4D-18, 1.8D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.883994 1 P s 14 2.590392 1 P dxx + 17 2.590392 1 P dyy 19 2.590392 1 P dzz + 2 0.632569 1 P s 1 0.204058 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.638784D+01 + MO Center= -1.9D-18, -4.3D-19, 4.0D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996776 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.300632D+00 + MO Center= -9.5D-17, -5.1D-17, -7.7D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042012 1 P s 1 0.297659 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.526855D+00 + MO Center= 3.8D-17, 9.0D-17, -2.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.894516 1 P px 6 0.372744 1 P py + 7 -0.229475 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.526855D+00 + MO Center= -1.1D-18, -4.5D-17, 1.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.868391 1 P py 7 0.415288 1 P pz + 5 -0.255321 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.526855D+00 + MO Center= 3.1D-18, -2.8D-17, 1.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.875576 1 P pz 5 0.355539 1 P px + 6 -0.314190 1 P py + + Vector 6 Occ=1.000000D+00 E=-3.891808D-01 + MO Center= -7.3D-16, -4.9D-16, -7.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.655864 1 P s 4 -0.458727 1 P s + 2 0.364298 1 P s + + Vector 7 Occ=0.000000D+00 E=-8.685930D-02 + MO Center= -3.1D-16, -7.4D-17, 5.8D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.569877 1 P pz 8 -0.326846 1 P px + 13 -0.325006 1 P pz 9 0.302346 1 P py + 7 -0.204275 1 P pz 11 0.186404 1 P px + 12 -0.172431 1 P py + + Vector 8 Occ=0.000000D+00 E=-8.685930D-02 + MO Center= 1.6D-16, 4.0D-16, -1.1D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.625535 1 P py 12 -0.356749 1 P py + 8 0.334909 1 P px 6 -0.224226 1 P py + 11 -0.191002 1 P px + + Vector 9 Occ=0.000000D+00 E=-8.685930D-02 + MO Center= 6.4D-16, -3.1D-16, 4.3D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.551369 1 P px 10 0.422729 1 P pz + 11 -0.314452 1 P px 13 -0.241086 1 P pz + 9 -0.200731 1 P py 5 -0.197641 1 P px + 7 -0.151529 1 P pz + + Vector 10 Occ=0.000000D+00 E= 3.064242D-01 + MO Center= -9.1D-16, -3.3D-16, -1.6D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.163101 1 P px 8 1.089219 1 P px + 12 0.320019 1 P py 9 0.299691 1 P py + 5 -0.269859 1 P px 13 0.205620 1 P pz + 10 0.192559 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.064242D-01 + MO Center= 7.1D-17, -1.6D-16, -1.7D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.193948 1 P pz 10 1.118106 1 P pz + 7 -0.277016 1 P pz 12 -0.222560 1 P py + 9 -0.208422 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.064242D-01 + MO Center= -1.2D-15, 3.8D-15, 6.2D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.159978 1 P py 9 1.086295 1 P py + 11 -0.349629 1 P px 8 -0.327420 1 P px + 6 -0.269134 1 P py 13 0.172350 1 P pz + 10 0.161402 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.465286D-01 + MO Center= 2.1D-15, -3.5D-15, -3.6D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.835084 1 P s 3 1.548773 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.258167D-01 + MO Center= -2.9D-17, 3.0D-16, 5.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.967877 1 P dyy 19 -0.696494 1 P dzz + 14 -0.271383 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 7.258167D-01 + MO Center= -1.3D-16, 2.8D-17, -1.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.675886 1 P dxz 15 -0.229549 1 P dxy + 14 -0.193355 1 P dxx 19 0.162986 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 7.258167D-01 + MO Center= 1.7D-16, -5.1D-17, 4.5D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.925757 1 P dxx 19 -0.693171 1 P dzz + 16 0.306823 1 P dxz 15 -0.277016 1 P dxy + 17 -0.232586 1 P dyy 18 -0.214258 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.258167D-01 + MO Center= -9.5D-17, 2.3D-16, 3.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.559778 1 P dxy 18 0.621761 1 P dyz + 16 0.307517 1 P dxz 14 0.169248 1 P dxx + + Vector 18 Occ=0.000000D+00 E= 7.258167D-01 + MO Center= -6.9D-17, 6.8D-16, 1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.598326 1 P dyz 15 -0.659525 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.234946D+00 + MO Center= -1.2D-17, -6.2D-18, -5.1D-17, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.871775 1 P s 14 2.590976 1 P dxx + 17 2.590976 1 P dyy 19 2.590976 1 P dzz + 2 0.629153 1 P s 1 0.202884 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 3 6 8 9 7 11 + overlap 1.000 1.000 0.823 0.724 0.683 1.000 0.792 0.748 0.694 0.858 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 14 16 15 18 17 19 + overlap 0.778 0.913 1.000 0.942 0.918 0.946 0.935 0.892 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7502 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 3.21E-4 3.23E-4 3.25E-4 5.41E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.60E-2 2.70E-2 2.61E-2 2.61E-2 2.61E-2 2.61E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.16 0.16 0.16 0.17 0.17 0.17 2.76E-2 0.0 0.0 0.0 +dft:xcrho 48 57 66 3.40E-2 3.90E-2 4.30E-2 3.95E-2 4.06E-2 4.17E-2 6.32E-4 0.0 0.0 0.0 +dft:tabcd 48 57 66 5.20E-2 5.67E-2 6.10E-2 5.31E-2 5.55E-2 5.84E-2 8.85E-4 0.0 0.0 0.0 +dft:ebf 48 57 66 2.30E-2 2.52E-2 2.80E-2 2.29E-2 2.36E-2 2.45E-2 3.71E-4 0.0 0.0 0.0 +dft:excf 48 57 66 3.00E-3 4.50E-3 7.00E-3 5.11E-3 5.27E-3 5.40E-3 8.18E-5 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.47E-4 8.50E-4 8.51E-4 6.55E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.70E-5 4.91E-5 5.22E-5 8.70E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.17E-3 1.17E-3 1.18E-3 9.79E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 4.07E-3 4.07E-3 4.07E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.16 0.16 0.17 0.17 0.17 0.17 2.77E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.75E-3 3.00E-3 2.61E-3 2.70E-3 2.73E-3 3.00E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.75E-3 7.00E-3 6.19E-3 6.20E-3 6.21E-3 6.21E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.20 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0 +dft:total 1 1 1 0.21 0.21 0.21 0.22 0.22 0.22 0.22 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.13D-04s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PerdewBurkeErnzerhof Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 3.3 + Time prior to 1st pass: 3.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.5196993006 -3.41D+02 2.38D-02 4.33D-02 3.3 + 1.03D-02 3.39D-02 + d= 0,ls=0.0,diis 2 -340.5313737171 -1.17D-02 1.19D-02 5.75D-03 3.4 + 7.56D-03 2.87D-03 + d= 0,ls=0.0,diis 3 -340.5350208697 -3.65D-03 3.49D-03 1.21D-03 3.4 + 2.09D-03 6.92D-04 + d= 0,ls=0.0,diis 4 -340.5357548760 -7.34D-04 7.14D-05 3.10D-07 3.4 + 1.79D-05 2.72D-08 + d= 0,ls=0.0,diis 5 -340.5357550933 -2.17D-07 2.80D-06 1.30D-09 3.4 + 7.44D-06 2.84D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -340.535755093285 + One electron energy = -471.142964691422 + Coulomb energy = 153.026778863721 + Exchange-Corr. energy = -22.419569265585 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999988214 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.637017D+01 + MO Center= -2.6D-18, 2.9D-19, -3.1D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996761 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.308168D+00 + MO Center= 3.7D-17, 2.4D-17, 1.8D-16, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041161 1 P s 1 0.297404 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.533829D+00 + MO Center= -1.1D-17, 1.4D-17, -5.0D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.831792 1 P pz 5 -0.473496 1 P px + 6 -0.270790 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.533829D+00 + MO Center= -8.1D-19, 9.3D-18, 4.0D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.772655 1 P py 5 -0.618320 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.533829D+00 + MO Center= -1.2D-16, -2.7D-17, -3.8D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.618778 1 P px 6 0.564872 1 P py + 7 0.536132 1 P pz + + Vector 6 Occ=1.000000D+00 E=-5.161925D-01 + MO Center= -2.9D-16, -3.9D-16, -2.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.616165 1 P s 4 -0.439868 1 P s + 2 0.360930 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.081572D-01 + MO Center= 2.7D-16, -1.2D-16, 4.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.660911 1 P px 10 0.347397 1 P pz + 11 -0.318706 1 P px 5 -0.235131 1 P px + 13 -0.167523 1 P pz 9 -0.160810 1 P py + + Vector 8 Occ=1.000000D+00 E=-2.081572D-01 + MO Center= 3.6D-16, 2.6D-16, -5.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.671311 1 P pz 8 -0.362226 1 P px + 13 -0.323722 1 P pz 7 -0.238831 1 P pz + 11 0.174674 1 P px + + Vector 9 Occ=1.000000D+00 E=-2.081572D-01 + MO Center= 9.1D-17, 1.2D-16, 1.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.745658 1 P py 12 -0.359574 1 P py + 6 -0.265282 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.049049D-01 + MO Center= 7.6D-16, -2.4D-16, -4.5D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.230764 1 P px 8 1.113006 1 P px + 5 -0.274726 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.049049D-01 + MO Center= 3.4D-16, 5.1D-15, 1.0D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.233522 1 P py 9 1.115501 1 P py + 6 -0.275342 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.049049D-01 + MO Center= 2.4D-16, -6.3D-17, 3.9D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.234521 1 P pz 10 1.116404 1 P pz + 7 -0.275565 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.481683D-01 + MO Center= -1.5D-15, -5.2D-15, -3.9D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839741 1 P s 3 1.512560 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.882894D-01 + MO Center= -3.5D-16, -1.8D-16, -3.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.889508 1 P dxx 17 -0.831268 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.882894D-01 + MO Center= 2.8D-17, 5.6D-18, 8.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.902876 1 P dxy 19 0.841123 1 P dzz + 17 -0.492796 1 P dyy 14 -0.348327 1 P dxx + 16 0.194708 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.882894D-01 + MO Center= 4.9D-16, 6.2D-16, 1.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.388077 1 P dxy 19 -0.535826 1 P dzz + 16 0.418376 1 P dxz 14 0.289316 1 P dxx + 17 0.246510 1 P dyy 18 0.187198 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.882894D-01 + MO Center= 5.2D-17, -3.0D-16, -5.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.702850 1 P dyz 15 -0.245915 1 P dxy + 16 0.153991 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 5.882894D-01 + MO Center= 3.2D-16, 3.7D-17, -2.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.662281 1 P dxz 15 -0.431530 1 P dxy + 18 -0.210866 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.153796D+00 + MO Center= -4.1D-17, -1.0D-17, 1.0D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.885518 1 P s 14 2.590304 1 P dxx + 17 2.590304 1 P dyy 19 2.590304 1 P dzz + 2 0.633022 1 P s 1 0.204186 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.635894D+01 + MO Center= 1.4D-19, -1.2D-19, -1.4D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996786 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.295590D+00 + MO Center= 6.3D-18, -2.5D-17, -1.4D-16, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041466 1 P s 1 0.297453 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.517037D+00 + MO Center= -2.6D-17, 1.8D-17, 2.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.745818 1 P py 5 -0.642965 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.517037D+00 + MO Center= -5.7D-17, -6.4D-17, 8.9D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.730704 1 P pz 6 -0.517510 1 P py + 5 -0.434853 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.517037D+00 + MO Center= 6.0D-17, -2.0D-17, 7.9D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.660091 1 P pz 5 0.623170 1 P px + 6 0.408388 1 P py + + Vector 6 Occ=1.000000D+00 E=-3.908059D-01 + MO Center= -1.5D-16, -5.2D-17, -2.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.672658 1 P s 4 -0.464060 1 P s + 2 0.366998 1 P s + + Vector 7 Occ=0.000000D+00 E=-9.252603D-02 + MO Center= 2.6D-16, -1.7D-16, -1.7D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.510200 1 P px 11 -0.346645 1 P px + 9 -0.340253 1 P py 10 0.287956 1 P pz + 12 0.231178 1 P py 13 -0.195646 1 P pz + 5 -0.187260 1 P px + + Vector 8 Occ=0.000000D+00 E=-9.252603D-02 + MO Center= 2.4D-17, 6.7D-18, 7.1D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.578527 1 P py 12 -0.393068 1 P py + 8 0.345105 1 P px 11 -0.234474 1 P px + 6 -0.212338 1 P py + + Vector 9 Occ=0.000000D+00 E=-9.252603D-02 + MO Center= -1.6D-17, -4.0D-17, 1.9D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.608993 1 P pz 13 -0.413768 1 P pz + 8 -0.282123 1 P px 7 -0.223520 1 P pz + 11 0.191683 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.742903D-01 + MO Center= -1.3D-15, 3.3D-16, -3.6D-17, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.172485 1 P px 8 1.140448 1 P px + 5 -0.286461 1 P px 12 -0.283255 1 P py + 9 -0.275515 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.742903D-01 + MO Center= 2.4D-16, 8.0D-16, -3.4D-17, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.171631 1 P py 9 1.139617 1 P py + 6 -0.286253 1 P py 11 0.284165 1 P px + 8 0.276401 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.742903D-01 + MO Center= -1.0D-16, 4.4D-17, 4.5D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.205282 1 P pz 10 1.172349 1 P pz + 7 -0.294474 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.248255D-01 + MO Center= 1.2D-15, -1.4D-15, -4.2D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.833754 1 P s 3 1.552384 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.267779D-01 + MO Center= -1.7D-16, 9.2D-17, -5.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.423036 1 P dxy 16 -0.922893 1 P dxz + 18 0.292274 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 7.267779D-01 + MO Center= -1.6D-16, 7.1D-17, -9.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.934424 1 P dzz 14 -0.515979 1 P dxx + 16 0.452934 1 P dxz 17 -0.418445 1 P dyy + 18 0.402206 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 7.267779D-01 + MO Center= -5.7D-17, 4.2D-17, 9.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.383676 1 P dxz 15 0.926569 1 P dxy + 19 -0.263442 1 P dzz 17 0.172080 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 7.267779D-01 + MO Center= -6.3D-17, -2.4D-16, 7.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.839853 1 P dxx 17 -0.807549 1 P dyy + 18 0.486192 1 P dyz 15 -0.159298 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.267779D-01 + MO Center= -4.1D-17, 3.6D-16, 3.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.582477 1 P dyz 17 0.362485 1 P dyy + 15 -0.294853 1 P dxy 19 -0.223849 1 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.226266D+00 + MO Center= 1.8D-18, 2.3D-17, -3.9D-17, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.868941 1 P s 14 2.590973 1 P dxx + 17 2.590973 1 P dyy 19 2.590973 1 P dzz + 2 0.628319 1 P s 1 0.202670 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 9 8 10 + overlap 1.000 1.000 0.963 0.969 0.980 1.000 0.948 0.978 0.929 0.981 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 17 15 16 18 14 19 + overlap 0.983 0.992 1.000 0.932 0.838 0.769 0.892 0.736 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.25E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.50E-2 2.60E-2 2.63E-2 2.63E-2 2.63E-2 2.63E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.13 0.14 0.14 0.14 0.14 0.14 2.76E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 3.20E-2 3.35E-2 3.60E-2 3.27E-2 3.32E-2 3.37E-2 5.61E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 4.40E-2 4.65E-2 5.00E-2 4.47E-2 4.61E-2 4.77E-2 7.94E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 2.00E-2 2.10E-2 2.20E-2 1.91E-2 1.97E-2 2.01E-2 3.36E-4 0.0 0.0 0.0 +dft:excf 35 47 60 3.00E-3 4.50E-3 6.00E-3 6.42E-3 6.51E-3 6.64E-3 1.11E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 7.16E-4 7.17E-4 7.19E-4 6.53E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.98E-5 4.09E-5 4.32E-5 8.63E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.76E-4 9.77E-4 9.79E-4 9.79E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.41E-3 3.41E-3 3.41E-3 6.82E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.13 0.14 0.14 0.14 0.14 0.14 2.77E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 7.50E-4 1.00E-3 2.14E-3 2.20E-3 2.23E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.75E-3 6.00E-3 5.88E-3 5.90E-3 5.90E-3 5.90E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.17 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft:total 1 1 1 0.18 0.18 0.18 0.19 0.19 0.19 0.19 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 9.42D-05s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F T T F 0.000000 1.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 3.5 + Time prior to 1st pass: 3.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -339.8352392955 -3.40D+02 2.30D-02 5.56D-02 3.5 + 8.80D-03 4.40D-02 + d= 0,ls=0.0,diis 2 -339.8472750540 -1.20D-02 1.16D-02 4.85D-03 3.5 + 7.20D-03 2.41D-03 + d= 0,ls=0.0,diis 3 -339.8501852858 -2.91D-03 3.77D-03 1.40D-03 3.6 + 2.20D-03 7.76D-04 + d= 0,ls=0.0,diis 4 -339.8510399676 -8.55D-04 8.22D-05 4.17D-07 3.6 + 2.40D-05 3.32D-08 + d= 0,ls=0.0,diis 5 -339.8510402576 -2.90D-07 2.53D-06 1.64D-09 3.6 + 1.05D-05 5.16D-09 + d= 0,ls=0.0,diis 6 -339.8510402611 -3.51D-09 2.64D-08 2.78D-13 3.7 + 1.07D-07 6.04D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -339.851040261082 + One electron energy = -471.063837585719 + Coulomb energy = 152.938747463543 + Exchange-Corr. energy = -21.725950138906 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999988099 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.620512D+01 + MO Center= -1.3D-19, -1.1D-18, 5.4D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996520 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.287652D+00 + MO Center= -2.1D-18, -4.7D-17, -3.6D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.039954 1 P s 1 0.297529 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.521221D+00 + MO Center= 7.4D-18, 3.5D-17, 2.9D-18, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.763981 1 P py 7 0.452681 1 P pz + 5 0.447408 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.521221D+00 + MO Center= -1.2D-17, -1.4D-17, 2.8D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.885867 1 P px 6 -0.419286 1 P py + 7 -0.167929 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.521221D+00 + MO Center= 1.7D-17, 1.1D-17, 1.9D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.869276 1 P pz 6 -0.478846 1 P py + + Vector 6 Occ=1.000000D+00 E=-5.120165D-01 + MO Center= 1.2D-16, -2.0D-16, 2.1D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.614312 1 P s 4 -0.444133 1 P s + 2 0.362013 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.051112D-01 + MO Center= 1.2D-16, 8.9D-17, -1.3D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.524181 1 P pz 8 -0.457650 1 P px + 9 -0.310877 1 P py 13 -0.254549 1 P pz + 11 0.222240 1 P px 7 -0.187035 1 P pz + 5 0.163296 1 P px 12 0.150966 1 P py + + Vector 8 Occ=1.000000D+00 E=-2.051112D-01 + MO Center= -2.3D-16, 7.1D-17, -2.4D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.596785 1 P px 10 0.464258 1 P pz + 11 -0.289806 1 P px 13 -0.225449 1 P pz + 5 -0.212941 1 P px 7 -0.165654 1 P pz + + Vector 9 Occ=1.000000D+00 E=-2.051112D-01 + MO Center= 1.5D-16, -5.4D-17, -4.6D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.689234 1 P py 12 -0.334700 1 P py + 10 0.300919 1 P pz 6 -0.245928 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.096301D-01 + MO Center= 4.0D-15, 9.9D-15, -2.9D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.104480 1 P py 9 1.000217 1 P py + 11 0.459570 1 P px 8 0.416186 1 P px + 13 -0.315493 1 P pz 10 -0.285711 1 P pz + 6 -0.247493 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.096301D-01 + MO Center= -1.3D-15, 2.5D-16, -1.9D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.146326 1 P px 8 1.038113 1 P px + 12 -0.419366 1 P py 9 -0.379778 1 P py + 5 -0.256870 1 P px 13 0.201703 1 P pz + 10 0.182662 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.096301D-01 + MO Center= -2.5D-16, 5.9D-16, 1.7D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.179151 1 P pz 10 1.067838 1 P pz + 12 0.367250 1 P py 9 0.332582 1 P py + 7 -0.264225 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.503127D-01 + MO Center= -2.7D-15, -1.1D-14, 1.4D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.838718 1 P s 3 1.513349 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.921688D-01 + MO Center= 3.4D-16, -3.5D-17, -5.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.996099 1 P dxx 17 -0.566386 1 P dyy + 19 -0.429713 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 5.921688D-01 + MO Center= -1.7D-17, 1.2D-16, 3.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.900629 1 P dzz 17 0.822431 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 5.921688D-01 + MO Center= 3.6D-16, 4.7D-16, -6.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.471490 1 P dxz 15 -0.811042 1 P dxy + 18 0.410870 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.921688D-01 + MO Center= 5.8D-16, 3.1D-16, 1.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.494927 1 P dxy 16 0.861738 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 5.921688D-01 + MO Center= 3.3D-17, -2.6D-17, 9.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.676251 1 P dyz 15 0.318970 1 P dxy + 16 -0.288042 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.160813D+00 + MO Center= -3.9D-20, 3.4D-18, 4.6D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.885537 1 P s 14 2.590312 1 P dxx + 17 2.590312 1 P dyy 19 2.590312 1 P dzz + 2 0.634238 1 P s 1 0.204846 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.619337D+01 + MO Center= 3.4D-19, 1.2D-18, 2.2D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996544 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.274303D+00 + MO Center= -8.5D-18, -1.2D-17, -1.2D-16, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.040612 1 P s 1 0.297700 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.503521D+00 + MO Center= 4.9D-18, 7.1D-18, -9.1D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.868352 1 P px 6 -0.485421 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.503521D+00 + MO Center= -2.0D-17, -6.2D-17, 1.9D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.806198 1 P pz 6 -0.497161 1 P py + 5 -0.305677 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.503521D+00 + MO Center= -2.3D-17, 7.1D-17, 5.9D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.712573 1 P py 7 0.582849 1 P pz + 5 0.378271 1 P px + + Vector 6 Occ=1.000000D+00 E=-3.850169D-01 + MO Center= 6.0D-18, -2.1D-16, -9.2D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.655721 1 P s 4 -0.467658 1 P s + 2 0.366068 1 P s + + Vector 7 Occ=0.000000D+00 E=-8.776723D-02 + MO Center= 1.7D-16, 2.1D-17, 4.2D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.633627 1 P pz 13 -0.427093 1 P pz + 8 0.234038 1 P px 7 -0.232566 1 P pz + 11 -0.157752 1 P px + + Vector 8 Occ=0.000000D+00 E=-8.776723D-02 + MO Center= -2.6D-17, -8.3D-17, 4.8D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.605546 1 P px 11 -0.408165 1 P px + 9 -0.238854 1 P py 5 -0.222259 1 P px + 10 -0.195351 1 P pz 12 0.160999 1 P py + + Vector 9 Occ=0.000000D+00 E=-8.776723D-02 + MO Center= 2.6D-17, 1.5D-17, 9.1D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.631827 1 P py 12 -0.425880 1 P py + 6 -0.231905 1 P py 8 0.201096 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.807758D-01 + MO Center= -4.1D-15, 1.3D-15, -3.8D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.145206 1 P px 8 1.111961 1 P px + 12 -0.366608 1 P py 9 -0.355966 1 P py + 5 -0.279416 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.807758D-01 + MO Center= -4.9D-16, -1.7D-15, -6.2D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.107665 1 P py 9 1.075510 1 P py + 13 0.357829 1 P pz 10 0.347441 1 P pz + 11 0.320589 1 P px 8 0.311282 1 P px + 6 -0.270257 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.807758D-01 + MO Center= 1.7D-16, 1.0D-16, -5.7D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.147980 1 P pz 10 1.114654 1 P pz + 12 -0.310511 1 P py 9 -0.301497 1 P py + 7 -0.280093 1 P pz 11 -0.208486 1 P px + 8 -0.202433 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.338103D-01 + MO Center= 4.1D-15, 5.6D-16, 1.4D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.832853 1 P s 3 1.545522 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.301455D-01 + MO Center= 2.1D-16, 1.1D-16, 2.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.682495 1 P dxy 18 0.307697 1 P dyz + 16 -0.242821 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 7.301455D-01 + MO Center= 2.8D-17, -2.5D-16, 3.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.914263 1 P dzz 17 -0.803150 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 7.301455D-01 + MO Center= 3.5D-16, -5.1D-17, -2.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.991435 1 P dxx 17 -0.593320 1 P dyy + 19 -0.398115 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 7.301455D-01 + MO Center= -1.3D-16, 1.6D-17, 3.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.699473 1 P dxz 15 0.277881 1 P dxy + 18 -0.184262 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 7.301455D-01 + MO Center= 1.9D-17, 4.1D-17, -5.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.691216 1 P dyz 15 -0.278731 1 P dxy + 16 0.227529 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.239619D+00 + MO Center= 1.2D-17, 2.0D-17, -1.2D-16, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.872687 1 P s 14 2.590854 1 P dxx + 17 2.590854 1 P dyy 19 2.590854 1 P dzz + 2 0.630227 1 P s 1 0.203566 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 7 9 11 + overlap 1.000 1.000 0.988 0.978 0.968 1.000 0.706 0.822 0.704 0.840 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 16 15 17 14 18 19 + overlap 0.994 0.838 1.000 0.999 0.996 0.732 0.757 0.896 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.70E-4 2.96E-4 3.05E-4 5.09E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.62E-2 2.70E-2 2.65E-2 2.65E-2 2.65E-2 2.65E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.16 0.16 0.17 0.17 0.17 0.17 2.82E-2 0.0 0.0 0.0 +dft:xcrho 42 57 84 3.90E-2 4.07E-2 4.20E-2 3.92E-2 4.01E-2 4.12E-2 4.90E-4 0.0 0.0 0.0 +dft:tabcd 42 57 84 5.20E-2 5.60E-2 6.20E-2 5.45E-2 5.60E-2 5.78E-2 6.88E-4 0.0 0.0 0.0 +dft:ebf 42 57 84 2.10E-2 2.27E-2 2.40E-2 2.29E-2 2.37E-2 2.54E-2 3.02E-4 0.0 0.0 0.0 +dft:excf 42 57 84 7.00E-3 8.50E-3 1.00E-2 7.91E-3 8.38E-3 8.86E-3 1.06E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.45E-4 8.46E-4 8.46E-4 6.51E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.32E-5 4.57E-5 4.82E-5 8.03E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.50E-3 2.00E-3 1.19E-3 1.19E-3 1.19E-3 9.92E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 5.00E-3 4.08E-3 4.08E-3 4.08E-3 6.80E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.16 0.16 0.17 0.17 0.17 0.17 2.83E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.50E-3 4.00E-3 2.89E-3 2.97E-3 3.00E-3 3.30E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.50E-3 6.00E-3 5.87E-3 5.89E-3 5.89E-3 5.89E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.20 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0 +dft:total 1 1 1 0.20 0.21 0.21 0.22 0.22 0.22 0.22 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.13D-04s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F T T F 0.000000 1.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA11 gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 3.7 + Time prior to 1st pass: 3.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -339.7376041806 -3.40D+02 2.59D-02 8.57D-02 3.7 + 8.05D-03 5.35D-02 + d= 0,ls=0.0,diis 2 -339.7502521271 -1.26D-02 1.75D-02 8.73D-03 3.8 + 6.71D-03 2.23D-03 + d= 0,ls=0.0,diis 3 -339.7524818345 -2.23D-03 7.17D-03 5.79D-03 3.8 + 2.44D-03 1.77D-03 + d= 0,ls=0.0,diis 4 -339.7559491036 -3.47D-03 6.68D-04 2.43D-05 3.8 + 2.49D-04 1.84D-06 + d= 0,ls=0.0,diis 5 -339.7559663516 -1.72D-05 2.31D-05 4.07D-07 3.8 + 1.80D-04 1.55D-06 + d= 0,ls=0.0,diis 6 -339.7559667143 -3.63D-07 6.11D-05 3.05D-07 3.9 + 9.40D-06 1.00D-08 + d= 0,ls=0.0,diis 7 -339.7559669137 -1.99D-07 2.76D-06 4.94D-10 3.9 + 1.33D-06 2.38D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -339.755966913662 + One electron energy = -471.015757559394 + Coulomb energy = 152.885047950509 + Exchange-Corr. energy = -21.625257304777 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999987982 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.623822D+01 + MO Center= -4.0D-19, 2.4D-18, -5.3D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996373 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.286916D+00 + MO Center= 9.3D-17, 2.6D-17, 2.6D-16, r^2= 9.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.036329 1 P s 1 0.296611 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.547429D+00 + MO Center= -5.4D-17, -1.6D-17, -2.0D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.765048 1 P px 6 -0.605494 1 P py + 7 0.188606 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.547429D+00 + MO Center= -4.7D-17, -1.4D-16, -3.6D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.761899 1 P py 5 0.507791 1 P px + 7 0.386202 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.547429D+00 + MO Center= 1.4D-17, 4.2D-17, -1.4D-16, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.895974 1 P pz 5 -0.379925 1 P px + 6 -0.200951 1 P py + + Vector 6 Occ=1.000000D+00 E=-5.193752D-01 + MO Center= -1.8D-16, 4.4D-18, -4.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.672980 1 P s 4 -0.425070 1 P s + 2 0.370240 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.119123D-01 + MO Center= 1.7D-16, 1.1D-16, -3.7D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.708065 1 P py 12 -0.346413 1 P py + 8 0.274591 1 P px 6 -0.253881 1 P py + + Vector 8 Occ=1.000000D+00 E=-2.119123D-01 + MO Center= 1.9D-16, -5.0D-17, 1.7D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.586523 1 P pz 8 0.460943 1 P px + 13 -0.286949 1 P pz 11 -0.225511 1 P px + 7 -0.210301 1 P pz 5 -0.165273 1 P px + + Vector 9 Occ=1.000000D+00 E=-2.119123D-01 + MO Center= -1.3D-16, -4.5D-17, 5.3D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.538818 1 P px 10 -0.482440 1 P pz + 11 -0.263610 1 P px 13 0.236028 1 P pz + 9 -0.234778 1 P py 5 -0.193196 1 P px + 7 0.172981 1 P pz + + Vector 10 Occ=0.000000D+00 E= 1.757230D-01 + MO Center= -7.7D-16, -1.1D-16, 1.4D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.233684 1 P px 8 1.118890 1 P px + 5 -0.278162 1 P px + + Vector 11 Occ=0.000000D+00 E= 1.757230D-01 + MO Center= 3.8D-16, -4.9D-15, -3.1D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.038238 1 P py 9 0.941631 1 P py + 13 0.669624 1 P pz 10 0.607315 1 P pz + 6 -0.234095 1 P py 7 -0.150982 1 P pz + + Vector 12 Occ=0.000000D+00 E= 1.757230D-01 + MO Center= -9.6D-17, 1.3D-16, -1.8D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.036177 1 P pz 10 0.939761 1 P pz + 12 -0.671692 1 P py 9 -0.609192 1 P py + 7 -0.233630 1 P pz 6 0.151448 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.421642D-01 + MO Center= 5.0D-16, 4.6D-15, 3.2D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.843144 1 P s 3 1.540411 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.836378D-01 + MO Center= 4.5D-16, 1.5D-16, 1.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.185919 1 P dxy 18 0.893719 1 P dyz + 16 0.869445 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 5.836378D-01 + MO Center= -7.9D-17, 9.8D-17, -3.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.981662 1 P dyy 14 -0.583736 1 P dxx + 19 -0.397926 1 P dzz 15 0.238825 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 5.836378D-01 + MO Center= 7.8D-17, -1.4D-17, 4.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.909520 1 P dzz 14 -0.802755 1 P dxx + + Vector 17 Occ=0.000000D+00 E= 5.836378D-01 + MO Center= 2.8D-16, 7.2D-16, -3.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.222954 1 P dxy 18 -1.007984 1 P dyz + 16 -0.648262 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 5.836378D-01 + MO Center= 2.4D-16, -1.3D-16, -1.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.346983 1 P dxz 18 -1.073518 1 P dyz + 15 -0.178373 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.110987D+00 + MO Center= 1.8D-17, -3.1D-18, -6.5D-17, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.872098 1 P s 14 2.591106 1 P dxx + 17 2.591106 1 P dyy 19 2.591106 1 P dzz + 2 0.635221 1 P s 1 0.205063 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.622527D+01 + MO Center= -1.7D-18, -1.3D-18, 6.4D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996382 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.267498D+00 + MO Center= -4.6D-17, -1.6D-17, -8.3D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.039632 1 P s 1 0.297715 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.525378D+00 + MO Center= -1.2D-17, -1.2D-17, -2.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.700895 1 P px 6 -0.636376 1 P py + 7 0.308695 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.525378D+00 + MO Center= 4.7D-17, 3.4D-17, 4.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.943995 1 P pz 6 0.262542 1 P py + 5 -0.177389 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.525378D+00 + MO Center= 3.3D-17, 6.4D-17, -1.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.719457 1 P py 5 0.684690 1 P px + + Vector 6 Occ=1.000000D+00 E=-3.894591D-01 + MO Center= -8.9D-17, 2.4D-16, -1.2D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.633617 1 P s 4 -0.497107 1 P s + 2 0.366031 1 P s + + Vector 7 Occ=0.000000D+00 E=-9.478237D-02 + MO Center= -5.5D-17, -6.1D-17, 8.1D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.618056 1 P pz 13 -0.368008 1 P pz + 9 -0.349766 1 P py 7 -0.222822 1 P pz + 12 0.208261 1 P py + + Vector 8 Occ=0.000000D+00 E=-9.478237D-02 + MO Center= -2.8D-16, 1.6D-17, -2.9D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.708273 1 P px 11 -0.421726 1 P px + 5 -0.255347 1 P px + + Vector 9 Occ=0.000000D+00 E=-9.478237D-02 + MO Center= 4.1D-18, -3.2D-16, -2.2D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.616261 1 P py 12 -0.366940 1 P py + 10 0.353295 1 P pz 6 -0.222175 1 P py + 13 -0.210362 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.934331D-01 + MO Center= -1.5D-15, 4.0D-15, -6.2D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.825083 1 P s 3 1.449321 1 P s + 14 -0.165708 1 P dxx 17 -0.165708 1 P dyy + 19 -0.165708 1 P dzz + + Vector 11 Occ=0.000000D+00 E= 3.406952D-01 + MO Center= 9.3D-16, 9.8D-17, -5.9D-17, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.216157 1 P px 8 1.149443 1 P px + 5 -0.285716 1 P px + + Vector 12 Occ=0.000000D+00 E= 3.406952D-01 + MO Center= 2.8D-16, -3.8D-15, 1.4D-17, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.215978 1 P py 9 1.149273 1 P py + 6 -0.285674 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.406952D-01 + MO Center= -6.1D-18, 1.7D-16, 9.4D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.219306 1 P pz 10 1.152419 1 P pz + 7 -0.286456 1 P pz + + Vector 14 Occ=0.000000D+00 E= 7.235653D-01 + MO Center= 3.3D-18, 1.3D-16, -1.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.898048 1 P dzz 16 -0.713169 1 P dxz + 17 -0.454643 1 P dyy 14 -0.443405 1 P dxx + 18 -0.265358 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 7.235653D-01 + MO Center= -2.0D-16, -4.4D-16, 1.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.878712 1 P dxx 17 -0.844847 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 7.235653D-01 + MO Center= -1.7D-16, -6.6D-17, -6.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.296599 1 P dxz 18 0.870069 1 P dyz + 19 0.428692 1 P dzz 17 -0.265042 1 P dyy + 14 -0.163650 1 P dxx + + Vector 17 Occ=0.000000D+00 E= 7.235653D-01 + MO Center= -1.1D-17, -4.6D-17, 2.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.531192 1 P dxy 18 0.670600 1 P dyz + 16 -0.430059 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 7.235653D-01 + MO Center= 1.2D-17, -1.9D-16, 2.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.312499 1 P dyz 15 -0.800462 1 P dxy + 16 -0.782756 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.216516D+00 + MO Center= 6.3D-17, 2.2D-17, 1.4D-18, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.899598 1 P s 14 2.588283 1 P dxx + 17 2.588283 1 P dyy 19 2.588283 1 P dzz + 2 0.632338 1 P s 1 0.205586 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 7 8 11 + overlap 1.000 1.000 0.990 0.877 0.870 0.999 0.754 0.810 0.692 0.993 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 13 10 16 15 14 18 18 19 + overlap 0.828 0.824 0.999 0.690 0.876 0.849 0.603 0.774 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7516 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 0.0 0.0 0.0 3.10E-4 3.12E-4 3.13E-4 4.48E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.60E-2 2.70E-2 2.69E-2 2.69E-2 2.69E-2 2.69E-2 0.0 0.0 0.0 +dft: xc 7 7 7 0.18 0.19 0.19 0.20 0.20 0.20 2.79E-2 0.0 0.0 0.0 +dft:xcrho 42 66 84 4.30E-2 4.75E-2 5.20E-2 4.48E-2 4.63E-2 4.83E-2 5.75E-4 0.0 0.0 0.0 +dft:tabcd 42 66 84 6.10E-2 6.32E-2 6.60E-2 6.24E-2 6.48E-2 6.60E-2 7.86E-4 0.0 0.0 0.0 +dft:ebf 42 66 84 2.30E-2 2.65E-2 3.20E-2 2.62E-2 2.75E-2 2.92E-2 3.47E-4 0.0 0.0 0.0 +dft:excf 42 66 84 5.00E-3 8.75E-3 1.20E-2 9.46E-3 9.74E-3 1.02E-2 1.22E-4 0.0 0.0 0.0 +dft:diag 15 15 15 0.0 0.0 0.0 9.68E-4 9.69E-4 9.73E-4 6.48E-5 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 5.08E-5 5.32E-5 5.63E-5 8.04E-6 0.0 0.0 0.0 +dft:bld12 14 14 14 4.00E-3 4.75E-3 5.00E-3 1.41E-3 1.41E-3 1.41E-3 1.01E-4 0.0 0.0 0.0 +dft:diis 7 7 7 6.00E-3 6.50E-3 7.00E-3 4.78E-3 4.78E-3 4.78E-3 6.83E-4 0.0 0.0 0.0 +dft:fockb 7 7 7 0.18 0.19 0.19 0.20 0.20 0.20 2.80E-2 0.0 0.0 0.0 +dft:dgemm 106 106 106 1.00E-3 1.75E-3 2.00E-3 2.99E-3 3.08E-3 3.11E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.25E-3 6.00E-3 5.87E-3 5.89E-3 5.90E-3 5.90E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.23 0.23 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 +dft:total 1 1 1 0.23 0.24 0.24 0.25 0.25 0.25 0.25 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.38D+02 + with a timing overhead of 4.38D-05s + + + Task times cpu: 0.2s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.401500 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F T T F 0.000000 1.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.402 + SOGGA11-X gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 3.9 + Time prior to 1st pass: 3.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -339.9013850943 -3.40D+02 1.82D-02 3.63D-02 4.0 + 1.14D-02 3.41D-02 + d= 0,ls=0.0,diis 2 -339.9146097795 -1.32D-02 5.28D-03 1.69D-03 4.0 + 5.19D-03 1.52D-03 + d= 0,ls=0.0,diis 3 -339.9158379252 -1.23D-03 1.32D-03 1.69D-04 4.0 + 6.91D-04 8.26D-05 + d= 0,ls=0.0,diis 4 -339.9159281820 -9.03D-05 7.37D-05 1.90D-07 4.1 + 1.83D-04 1.45D-06 + d= 0,ls=0.0,diis 5 -339.9159292891 -1.11D-06 5.33D-06 9.02D-10 4.1 + 1.86D-05 1.19D-08 + d= 0,ls=0.0,diis 6 -339.9159292965 -7.34D-09 5.17D-07 1.49D-11 4.1 + 3.89D-07 4.70D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -339.915929296470 + One electron energy = -471.122018011625 + Coulomb energy = 153.008099699056 + Exchange-Corr. energy = -21.802010983901 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999987876 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.768042D+01 + MO Center= 1.3D-18, -5.6D-19, -1.2D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996569 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.777680D+00 + MO Center= -8.8D-18, 3.5D-17, 1.6D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042942 1 P s 1 0.298624 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.889575D+00 + MO Center= -2.3D-17, 9.3D-18, -1.8D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.936261 1 P pz 5 0.295783 1 P px + 6 -0.165210 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.889575D+00 + MO Center= 4.7D-18, -2.6D-17, 2.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.907681 1 P py 5 0.408050 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.889575D+00 + MO Center= 5.2D-17, -5.6D-17, 1.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.858705 1 P px 6 -0.374416 1 P py + 7 -0.337350 1 P pz + + Vector 6 Occ=1.000000D+00 E=-6.438778D-01 + MO Center= 7.5D-19, 7.7D-17, 2.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.610640 1 P s 4 -0.449663 1 P s + 2 0.358225 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.814468D-01 + MO Center= -1.0D-16, 1.2D-17, -1.4D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.550734 1 P px 10 0.427465 1 P pz + 9 0.300234 1 P py 11 -0.271017 1 P px + 13 -0.210356 1 P pz 5 -0.194853 1 P px + 7 -0.151239 1 P pz + + Vector 8 Occ=1.000000D+00 E=-2.814468D-01 + MO Center= 2.4D-16, 1.2D-16, 2.2D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.565943 1 P pz 9 -0.471987 1 P py + 13 -0.278502 1 P pz 12 0.232266 1 P py + 7 -0.200234 1 P pz 8 -0.181965 1 P px + 6 0.166991 1 P py + + Vector 9 Occ=1.000000D+00 E=-2.814468D-01 + MO Center= 1.5D-16, -4.4D-17, -4.4D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.513091 1 P py 8 0.489648 1 P px + 10 -0.270475 1 P pz 12 0.252493 1 P py + 11 -0.240957 1 P px 6 0.181534 1 P py + 5 -0.173240 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.478095D-01 + MO Center= 5.4D-16, 4.9D-16, 2.2D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170956 1 P pz 10 1.063337 1 P pz + 11 0.331683 1 P px 8 0.301199 1 P px + 7 -0.261274 1 P pz 12 0.216616 1 P py + 9 0.196708 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.478095D-01 + MO Center= -1.2D-16, -1.8D-15, 3.8D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.214522 1 P py 9 1.102899 1 P py + 6 -0.270995 1 P py 13 -0.229585 1 P pz + 10 -0.208484 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.478095D-01 + MO Center= -2.5D-16, -2.2D-16, 3.0D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.190697 1 P px 8 1.081264 1 P px + 13 -0.322842 1 P pz 10 -0.293171 1 P pz + 5 -0.265679 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.044359D-01 + MO Center= -3.0D-16, 1.4D-15, -2.6D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837400 1 P s 3 1.501586 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.920996D-01 + MO Center= -7.7D-18, -1.3D-16, -1.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.970721 1 P dyy 14 -0.613253 1 P dxx + 19 -0.357468 1 P dzz 16 0.219552 1 P dxz + 18 0.203920 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 6.920996D-01 + MO Center= 1.4D-16, -1.4D-17, 2.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.829631 1 P dzz 16 0.719515 1 P dxz + 14 -0.605941 1 P dxx 18 0.401426 1 P dyz + 15 0.331927 1 P dxy 17 -0.223691 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 6.920996D-01 + MO Center= 2.3D-16, 8.2D-16, -1.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.448168 1 P dxy 18 -0.943374 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.920996D-01 + MO Center= 3.5D-16, -8.8D-17, -1.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.269484 1 P dyz 16 -0.892069 1 P dxz + 15 0.758193 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.920996D-01 + MO Center= 1.8D-16, 4.7D-17, -1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.275072 1 P dxz 18 0.543811 1 P dyz + 14 0.500943 1 P dxx 15 0.447087 1 P dxy + 19 -0.427772 1 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.320074D+00 + MO Center= -4.1D-17, -2.4D-17, -3.3D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.888838 1 P s 14 2.589972 1 P dxx + 17 2.589972 1 P dyy 19 2.589972 1 P dzz + 2 0.631767 1 P s 1 0.204028 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.766443D+01 + MO Center= 2.6D-18, -6.8D-19, 9.1D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996615 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.758755D+00 + MO Center= 5.6D-17, -3.0D-17, -1.2D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043091 1 P s 1 0.298546 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.861725D+00 + MO Center= 3.9D-17, -1.1D-17, -2.8D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.935014 1 P py 5 0.326896 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.861725D+00 + MO Center= 2.1D-17, -2.1D-17, 1.2D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.812670 1 P pz 5 0.509878 1 P px + 6 -0.266460 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.861725D+00 + MO Center= -5.6D-17, -8.5D-18, 2.0D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.790299 1 P px 7 -0.566286 1 P pz + 6 -0.214843 1 P py + + Vector 6 Occ=1.000000D+00 E=-4.658433D-01 + MO Center= -2.5D-16, -2.3D-17, -1.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.692580 1 P s 4 -0.465800 1 P s + 2 0.366217 1 P s + + Vector 7 Occ=0.000000D+00 E=-3.516036D-02 + MO Center= -4.4D-17, 4.7D-17, 4.4D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.613617 1 P pz 13 -0.518509 1 P pz + 7 -0.231488 1 P pz + + Vector 8 Occ=0.000000D+00 E=-3.516036D-02 + MO Center= 6.6D-17, 4.0D-17, -6.0D-18, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.594351 1 P py 12 -0.502229 1 P py + 6 -0.224220 1 P py 8 0.157356 1 P px + + Vector 9 Occ=0.000000D+00 E=-3.516036D-02 + MO Center= 2.1D-16, -4.9D-16, 6.3D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.595880 1 P px 11 -0.503521 1 P px + 5 -0.224797 1 P px 9 -0.154558 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.520637D-01 + MO Center= 1.3D-15, 6.0D-15, -3.9D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.002234 1 P py 12 0.981408 1 P py + 10 -0.634733 1 P pz 13 -0.621543 1 P pz + 6 -0.254690 1 P py 8 0.220149 1 P px + 11 0.215574 1 P px 7 0.161300 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.520637D-01 + MO Center= 2.8D-15, -2.0D-15, -2.4D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.769416 1 P px 11 0.753427 1 P px + 10 -0.699483 1 P pz 13 -0.684948 1 P pz + 9 -0.612003 1 P py 12 -0.599286 1 P py + 5 -0.195526 1 P px 7 0.177754 1 P pz + 6 0.155524 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.520637D-01 + MO Center= -9.8D-15, -3.1D-15, -8.1D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.902972 1 P px 11 0.884208 1 P px + 10 0.750775 1 P pz 13 0.735173 1 P pz + 9 0.277134 1 P py 12 0.271375 1 P py + 5 -0.229465 1 P px 7 -0.190789 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.741529D-01 + MO Center= 5.8D-15, -8.1D-16, 1.4D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.833392 1 P s 3 1.518017 1 P s + + Vector 14 Occ=0.000000D+00 E= 8.328090D-01 + MO Center= -4.1D-17, 7.7D-17, -4.6D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.812171 1 P dxy 14 0.792783 1 P dxx + 18 0.482002 1 P dyz 16 -0.469205 1 P dxz + 17 -0.420797 1 P dyy 19 -0.371987 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 8.328090D-01 + MO Center= -5.5D-17, 2.9D-17, 7.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.797015 1 P dxy 18 -0.747365 1 P dyz + 16 0.671655 1 P dxz 19 -0.594386 1 P dzz + 14 0.568859 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 8.328090D-01 + MO Center= -6.9D-18, 1.3D-16, 7.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.883554 1 P dyy 15 -0.668596 1 P dxy + 19 -0.669206 1 P dzz 14 -0.214348 1 P dxx + + Vector 17 Occ=0.000000D+00 E= 8.328090D-01 + MO Center= 1.4D-16, 3.9D-16, -2.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.121645 1 P dxy 18 0.904318 1 P dyz + 16 -0.846504 1 P dxz 19 -0.245861 1 P dzz + 17 0.203877 1 P dyy + + Vector 18 Occ=0.000000D+00 E= 8.328090D-01 + MO Center= -2.4D-16, -2.3D-16, 1.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.269144 1 P dxz 18 1.178421 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.372828D+00 + MO Center= -3.8D-17, -5.2D-18, -7.2D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.875563 1 P s 14 2.590149 1 P dxx + 17 2.590149 1 P dyy 19 2.590149 1 P dzz + 2 0.626555 1 P s 1 0.202628 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 9 8 9 12 + overlap 1.000 1.000 0.964 0.994 0.958 1.000 0.632 0.715 0.765 0.824 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 11 13 16 14 15 17 18 19 + overlap 0.910 0.792 1.000 0.790 0.601 0.599 0.918 0.761 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.70E-4 2.73E-4 2.74E-4 4.57E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.16 0.16 0.16 0.17 0.17 0.17 2.78E-2 0.0 0.0 0.0 +dft:xcrho 42 57 72 3.40E-2 3.67E-2 3.80E-2 3.90E-2 3.98E-2 4.08E-2 5.67E-4 0.0 0.0 0.0 +dft:tabcd 42 57 72 5.30E-2 5.42E-2 5.60E-2 5.35E-2 5.55E-2 5.76E-2 8.00E-4 0.0 0.0 0.0 +dft:ebf 42 57 72 2.50E-2 2.62E-2 2.80E-2 2.32E-2 2.37E-2 2.40E-2 3.33E-4 0.0 0.0 0.0 +dft:excf 42 57 72 7.00E-3 8.75E-3 1.10E-2 8.11E-3 8.40E-3 8.78E-3 1.22E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.44E-4 8.44E-4 8.45E-4 6.50E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.20E-5 4.47E-5 4.79E-5 7.99E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.18E-3 1.18E-3 1.18E-3 9.83E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.75E-3 5.00E-3 4.08E-3 4.08E-3 4.08E-3 6.81E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.16 0.16 0.16 0.17 0.17 0.17 2.79E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 6.00E-3 6.00E-3 6.00E-3 2.60E-3 2.68E-3 2.71E-3 2.98E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.50E-3 6.00E-3 6.10E-3 6.12E-3 6.12E-3 6.12E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.20 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0 +dft:total 1 1 1 0.21 0.21 0.21 0.22 0.22 0.22 0.22 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.13D-04s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F T T F 0.000000 1.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 4.2 + Time prior to 1st pass: 4.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.6164136077 -3.41D+02 2.36D-02 3.87D-02 4.2 + 8.80D-03 2.74D-02 + d= 0,ls=0.0,diis 2 -340.6279396503 -1.15D-02 1.12D-02 5.22D-03 4.2 + 7.16D-03 2.75D-03 + d= 0,ls=0.0,diis 3 -340.6313776018 -3.44D-03 3.15D-03 9.75D-04 4.2 + 1.83D-03 5.63D-04 + d= 0,ls=0.0,diis 4 -340.6319628477 -5.85D-04 6.49D-05 2.34D-07 4.3 + 3.67D-05 4.71D-08 + d= 0,ls=0.0,diis 5 -340.6319630399 -1.92D-07 3.28D-06 1.84D-09 4.3 + 9.40D-06 4.39D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -340.631963039891 + One electron energy = -471.153185005080 + Coulomb energy = 153.039419688179 + Exchange-Corr. energy = -22.518197722989 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999988335 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.638320D+01 + MO Center= 1.5D-20, -9.0D-19, 9.9D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996811 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.310614D+00 + MO Center= 2.7D-17, -5.2D-17, -9.4D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041884 1 P s 1 0.297540 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.530984D+00 + MO Center= -4.8D-17, 4.4D-17, 1.6D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.762512 1 P px 6 -0.484316 1 P py + 7 -0.416778 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.530984D+00 + MO Center= -1.8D-17, 4.6D-18, -5.3D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.831189 1 P py 7 -0.476820 1 P pz + 5 0.267315 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.530984D+00 + MO Center= 3.2D-17, -1.2D-17, 2.8D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.767222 1 P pz 5 0.580352 1 P px + 6 0.253480 1 P py + + Vector 6 Occ=1.000000D+00 E=-5.158170D-01 + MO Center= 1.2D-16, -3.8D-16, 2.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.607151 1 P s 4 -0.441491 1 P s + 2 0.359455 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.076106D-01 + MO Center= -2.1D-17, 1.9D-17, -5.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.556807 1 P py 8 -0.370696 1 P px + 10 0.371978 1 P pz 12 -0.266642 1 P py + 6 -0.197774 1 P py 11 0.177518 1 P px + 13 -0.178131 1 P pz + + Vector 8 Occ=1.000000D+00 E=-2.076106D-01 + MO Center= -7.8D-17, 6.9D-17, -5.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.559711 1 P px 10 0.521490 1 P pz + 11 -0.268033 1 P px 13 -0.249729 1 P pz + 5 -0.198806 1 P px 7 -0.185230 1 P pz + + Vector 9 Occ=1.000000D+00 E=-2.076106D-01 + MO Center= 2.8D-16, 3.7D-16, -2.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.524590 1 P py 10 -0.418924 1 P pz + 8 0.367592 1 P px 12 -0.251214 1 P py + 13 0.200613 1 P pz 6 -0.186331 1 P py + 11 -0.176032 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.088335D-01 + MO Center= 3.5D-16, -1.4D-15, 1.2D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.194191 1 P py 9 1.078414 1 P py + 11 -0.302091 1 P px 8 -0.272803 1 P px + 6 -0.265821 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.088335D-01 + MO Center= 2.9D-16, -1.6D-16, -1.3D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.186648 1 P pz 10 1.071603 1 P pz + 11 -0.351859 1 P px 8 -0.317746 1 P px + 7 -0.264142 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.088335D-01 + MO Center= 4.8D-15, 1.2D-15, 1.4D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.148126 1 P px 8 1.036815 1 P px + 13 0.330481 1 P pz 12 0.325339 1 P py + 10 0.298441 1 P pz 9 0.293798 1 P py + 5 -0.255568 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.513968D-01 + MO Center= -5.6D-15, 3.1D-17, -1.6D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839361 1 P s 3 1.507421 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.888282D-01 + MO Center= 7.2D-17, -1.4D-18, 2.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.945302 1 P dxx 17 -0.741848 1 P dyy + 19 -0.203454 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 5.888282D-01 + MO Center= 1.3D-17, 1.0D-16, 2.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.977723 1 P dzz 17 -0.665114 1 P dyy + 14 -0.312609 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 5.888282D-01 + MO Center= 2.0D-16, 6.8D-16, -5.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.659923 1 P dxy 18 -0.482771 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.888282D-01 + MO Center= 4.1D-16, 1.1D-17, -3.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.725530 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 5.888282D-01 + MO Center= 3.6D-17, 8.5D-17, 1.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.660428 1 P dyz 15 0.483018 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.161597D+00 + MO Center= 2.3D-17, -1.5D-18, 1.7D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.887746 1 P s 14 2.590140 1 P dxx + 17 2.590140 1 P dyy 19 2.590140 1 P dzz + 2 0.632740 1 P s 1 0.204083 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.637223D+01 + MO Center= -4.0D-18, -6.9D-19, 2.1D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996838 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.299215D+00 + MO Center= 4.7D-17, -4.2D-17, -7.7D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042186 1 P s 1 0.297584 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.514817D+00 + MO Center= -8.4D-17, 8.7D-17, 2.0D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.871774 1 P py 5 -0.439048 1 P px + 7 0.196120 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.514817D+00 + MO Center= -3.6D-17, 3.1D-17, -7.5D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.893198 1 P px 6 0.421934 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.514817D+00 + MO Center= 7.6D-18, -2.2D-17, -2.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.968177 1 P pz 6 -0.230648 1 P py + + Vector 6 Occ=1.000000D+00 E=-3.873746D-01 + MO Center= 6.0D-17, -7.8D-17, 2.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.655264 1 P s 4 -0.469078 1 P s + 2 0.364726 1 P s + + Vector 7 Occ=0.000000D+00 E=-9.055971D-02 + MO Center= 2.6D-17, -3.3D-17, 1.5D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.656682 1 P pz 13 -0.460968 1 P pz + 7 -0.241700 1 P pz + + Vector 8 Occ=0.000000D+00 E=-9.055971D-02 + MO Center= -1.1D-16, 1.1D-16, 1.2D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.473554 1 P px 9 -0.466327 1 P py + 11 -0.332419 1 P px 12 0.327346 1 P py + 5 -0.174298 1 P px 6 0.171638 1 P py + + Vector 9 Occ=0.000000D+00 E=-9.055971D-02 + MO Center= 3.0D-17, 4.0D-17, 3.1D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.478668 1 P py 8 0.455506 1 P px + 12 -0.336008 1 P py 11 -0.319750 1 P px + 6 -0.176180 1 P py 5 -0.167655 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.734126D-01 + MO Center= 3.0D-16, 1.4D-15, -2.1D-17, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.176438 1 P py 9 1.152574 1 P py + 6 -0.289735 1 P py 11 0.251538 1 P px + 8 0.246436 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.734126D-01 + MO Center= 2.8D-16, 4.8D-18, 1.6D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.112980 1 P px 8 1.090403 1 P px + 13 0.389003 1 P pz 10 0.381112 1 P pz + 5 -0.274106 1 P px 12 -0.239262 1 P py + 9 -0.234409 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.734126D-01 + MO Center= 1.7D-15, -3.2D-16, -5.0D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.138400 1 P pz 10 1.115308 1 P pz + 11 -0.381180 1 P px 8 -0.373448 1 P px + 7 -0.280367 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.286982D-01 + MO Center= -2.0D-15, -7.0D-16, 4.9D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.832495 1 P s 3 1.544752 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.295665D-01 + MO Center= -8.6D-17, -6.7D-17, 5.1D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.832196 1 P dxy 17 -0.817284 1 P dyy + 14 0.645024 1 P dxx 16 0.264875 1 P dxz + 19 0.172260 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 7.295665D-01 + MO Center= 2.6D-17, -3.5D-19, -7.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.841446 1 P dzz 14 -0.720451 1 P dxx + 15 0.640018 1 P dxy 16 -0.322315 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.295665D-01 + MO Center= -2.5D-16, -8.0D-18, -8.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.344099 1 P dxy 17 0.512039 1 P dyy + 19 -0.511762 1 P dzz 16 -0.378051 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 7.295665D-01 + MO Center= -1.4D-16, 2.3D-16, 1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.517841 1 P dyz 16 -0.750446 1 P dxz + 14 0.171141 1 P dxx 17 -0.159347 1 P dyy + 15 -0.152804 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.295665D-01 + MO Center= 9.1D-17, -3.7D-17, -3.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.455975 1 P dxz 18 0.825152 1 P dyz + 15 0.260531 1 P dxy 14 -0.188696 1 P dxx + 17 0.172720 1 P dyy + + Vector 19 Occ=0.000000D+00 E= 3.234079D+00 + MO Center= 3.0D-17, -3.5D-17, -6.5D-17, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.872896 1 P s 14 2.590805 1 P dxx + 17 2.590805 1 P dyy 19 2.590805 1 P dzz + 2 0.628505 1 P s 1 0.202724 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 8 9 9 10 + overlap 1.000 1.000 0.847 0.667 0.727 1.000 0.794 0.623 0.731 0.889 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 14 15 16 18 17 19 + overlap 0.995 0.889 1.000 0.828 0.744 0.745 0.867 0.826 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7504 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.26E-4 2.26E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.50E-2 2.60E-2 2.64E-2 2.64E-2 2.64E-2 2.64E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.13 0.14 0.14 0.14 0.14 0.14 2.79E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 3.20E-2 3.47E-2 3.70E-2 3.26E-2 3.35E-2 3.42E-2 6.22E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 4.50E-2 4.60E-2 4.70E-2 4.47E-2 4.64E-2 4.84E-2 8.81E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.60E-2 1.85E-2 2.30E-2 1.91E-2 1.97E-2 2.05E-2 3.72E-4 0.0 0.0 0.0 +dft:excf 40 47 55 4.00E-3 5.00E-3 7.00E-3 5.48E-3 5.79E-3 5.97E-3 1.09E-4 0.0 0.0 0.0 +dft:diag 11 11 11 3.00E-3 3.75E-3 4.00E-3 7.38E-4 7.39E-4 7.40E-4 6.73E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.98E-5 4.08E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.75E-4 9.77E-4 9.78E-4 9.78E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 3.38E-3 3.38E-3 3.38E-3 6.77E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.13 0.14 0.14 0.14 0.14 0.14 2.81E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.00E-3 1.00E-3 2.14E-3 2.21E-3 2.25E-3 2.96E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.50E-3 6.00E-3 6.01E-3 6.03E-3 6.03E-3 6.03E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft:total 1 1 1 0.18 0.18 0.18 0.19 0.19 0.19 0.19 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 9.42D-05s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F T T F 0.000000 1.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 4.3 + Time prior to 1st pass: 4.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.6512797599 -3.41D+02 2.35D-02 3.72D-02 4.4 + 8.48D-03 2.58D-02 + d= 0,ls=0.0,diis 2 -340.6626155275 -1.13D-02 1.11D-02 5.22D-03 4.4 + 7.13D-03 2.75D-03 + d= 0,ls=0.0,diis 3 -340.6660439803 -3.43D-03 3.15D-03 9.83D-04 4.4 + 1.81D-03 5.54D-04 + d= 0,ls=0.0,diis 4 -340.6666391229 -5.95D-04 6.68D-05 2.44D-07 4.5 + 3.80D-05 4.36D-08 + d= 0,ls=0.0,diis 5 -340.6666393123 -1.89D-07 4.64D-06 2.84D-09 4.5 + 9.89D-06 5.15D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -340.666639312300 + One electron energy = -471.146351521332 + Coulomb energy = 153.032643735894 + Exchange-Corr. energy = -22.552931526862 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999988326 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.638966D+01 + MO Center= 4.6D-19, 1.3D-19, 1.0D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996831 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.312460D+00 + MO Center= -5.1D-17, -4.6D-17, -1.5D-16, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042145 1 P s 1 0.297585 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.530842D+00 + MO Center= 5.5D-17, 7.8D-17, 3.9D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.760902 1 P py 5 0.489329 1 P px + 7 0.413978 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.530842D+00 + MO Center= -2.1D-17, -5.5D-17, 6.6D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.892013 1 P pz 6 -0.433000 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.530842D+00 + MO Center= 4.6D-17, -9.7D-20, -3.1D-18, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.862399 1 P px 6 -0.472580 1 P py + 7 -0.150757 1 P pz + + Vector 6 Occ=1.000000D+00 E=-5.160789D-01 + MO Center= -4.5D-16, -1.3D-16, -1.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.604742 1 P s 4 -0.441089 1 P s + 2 0.358954 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.077452D-01 + MO Center= 1.3D-16, -1.1D-16, 1.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.653710 1 P pz 8 0.327848 1 P px + 13 -0.313257 1 P pz 7 -0.232125 1 P pz + 9 -0.225296 1 P py 11 -0.157104 1 P px + + Vector 8 Occ=1.000000D+00 E=-2.077452D-01 + MO Center= 1.9D-16, -2.5D-17, -3.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.574648 1 P px 9 0.491136 1 P py + 11 -0.275371 1 P px 12 -0.235352 1 P py + 5 -0.204051 1 P px 6 -0.174397 1 P py + + Vector 9 Occ=1.000000D+00 E=-2.077452D-01 + MO Center= -3.8D-17, 4.6D-17, 5.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.541855 1 P py 8 -0.384545 1 P px + 10 0.379603 1 P pz 12 -0.259656 1 P py + 6 -0.192407 1 P py 11 0.184273 1 P px + 13 -0.181905 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.078297D-01 + MO Center= -5.0D-18, 1.1D-15, 9.2D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.969579 1 P py 9 0.875699 1 P py + 13 0.759406 1 P pz 10 0.685876 1 P pz + 6 -0.215791 1 P py 7 -0.169015 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.078297D-01 + MO Center= -4.0D-16, -4.7D-15, 5.8D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.976470 1 P pz 10 0.881923 1 P pz + 12 -0.760704 1 P py 9 -0.687049 1 P py + 7 -0.217325 1 P pz 6 0.169304 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.078297D-01 + MO Center= 1.8D-17, -1.4D-16, 7.1D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.231184 1 P px 8 1.111974 1 P px + 5 -0.274015 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.525628D-01 + MO Center= 6.0D-17, 3.6D-15, -6.8D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839458 1 P s 3 1.506292 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.884829D-01 + MO Center= 3.0D-17, 2.9D-16, -8.6D-21, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.973625 1 P dyy 14 -0.679333 1 P dxx + 19 -0.294292 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 5.884829D-01 + MO Center= 1.5D-16, -2.2D-17, 9.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.946201 1 P dzz 14 -0.724654 1 P dxx + 16 0.234036 1 P dxz 17 -0.221547 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 5.884829D-01 + MO Center= 4.2D-16, 3.7D-16, -3.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.239965 1 P dxy 18 -1.200110 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.884829D-01 + MO Center= 5.0D-16, 4.1D-17, -5.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.698813 1 P dxz 15 -0.244794 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.884829D-01 + MO Center= 4.4D-16, 6.4D-16, 5.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.244219 1 P dyz 15 1.181272 1 P dxy + 16 0.212407 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.163632D+00 + MO Center= -1.4D-17, -7.1D-18, 3.2D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.888272 1 P s 14 2.590102 1 P dxx + 17 2.590102 1 P dyy 19 2.590102 1 P dzz + 2 0.632627 1 P s 1 0.204028 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.637880D+01 + MO Center= 7.4D-19, 5.0D-19, -1.2D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996859 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.301454D+00 + MO Center= 2.1D-17, -2.1D-17, 2.2D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042394 1 P s 1 0.297610 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.514927D+00 + MO Center= -2.9D-17, 5.6D-17, 2.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.830186 1 P py 5 -0.464737 1 P px + 7 0.293442 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.514927D+00 + MO Center= 6.7D-17, 2.4D-17, -2.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.590701 1 P px 7 -0.592247 1 P pz + 6 0.540012 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.514927D+00 + MO Center= -3.8D-17, -2.9D-18, -5.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.744602 1 P pz 5 0.652985 1 P px + + Vector 6 Occ=1.000000D+00 E=-3.866577D-01 + MO Center= -3.2D-16, -1.5D-16, 2.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.651412 1 P s 4 -0.472948 1 P s + 2 0.364332 1 P s + + Vector 7 Occ=0.000000D+00 E=-9.099064D-02 + MO Center= 3.6D-17, -5.3D-17, -4.2D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.653871 1 P pz 13 -0.472940 1 P pz + 7 -0.241538 1 P pz + + Vector 8 Occ=0.000000D+00 E=-9.099064D-02 + MO Center= 2.9D-16, 1.5D-16, -7.9D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.567748 1 P px 11 -0.410648 1 P px + 9 0.333926 1 P py 12 -0.241526 1 P py + 5 -0.209725 1 P px + + Vector 9 Occ=0.000000D+00 E=-9.099064D-02 + MO Center= -3.9D-17, -4.7D-17, 1.5D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.568111 1 P py 12 -0.410910 1 P py + 8 -0.327349 1 P px 11 0.236769 1 P px + 6 -0.209859 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.717378D-01 + MO Center= -1.1D-16, -9.3D-16, -4.2D-17, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.199501 1 P py 9 1.182997 1 P py + 6 -0.297845 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.717378D-01 + MO Center= 1.4D-15, -8.7D-17, 3.0D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.065932 1 P pz 10 1.051266 1 P pz + 11 0.550173 1 P px 8 0.542603 1 P px + 7 -0.264679 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.717378D-01 + MO Center= -6.0D-15, 2.6D-17, 3.1D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.066165 1 P px 8 1.051496 1 P px + 13 -0.550084 1 P pz 10 -0.542516 1 P pz + 5 -0.264737 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.246396D-01 + MO Center= 4.5D-15, 8.7D-16, -5.8D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.831514 1 P s 3 1.540215 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.306093D-01 + MO Center= 7.1D-17, -2.1D-16, -2.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.883969 1 P dxx 17 -0.840361 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.306093D-01 + MO Center= -3.2D-16, -1.4D-16, 1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.595554 1 P dxz 18 0.488418 1 P dyz + 19 0.229810 1 P dzz 17 -0.192825 1 P dyy + 15 -0.181466 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 7.306093D-01 + MO Center= 4.8D-17, 4.9D-17, -1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.948928 1 P dzz 17 -0.495512 1 P dyy + 16 -0.491144 1 P dxz 14 -0.453416 1 P dxx + 18 0.220313 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.306093D-01 + MO Center= 1.0D-16, -5.9D-17, -2.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.694835 1 P dxy 18 -0.217600 1 P dyz + 16 0.216416 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 7.306093D-01 + MO Center= 4.1D-18, 1.5D-16, -1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.632089 1 P dyz 16 -0.385796 1 P dxz + 15 0.292750 1 P dxy 19 -0.184069 1 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.234353D+00 + MO Center= -7.8D-17, -1.6D-17, 1.5D-16, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.874507 1 P s 14 2.590681 1 P dxx + 17 2.590681 1 P dyy 19 2.590681 1 P dzz + 2 0.628389 1 P s 1 0.202729 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 0.712 0.818 0.845 1.000 0.770 0.955 0.795 0.792 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 16 17 15 18 19 + overlap 0.698 0.899 1.000 0.938 0.849 0.791 0.883 0.768 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.24E-4 2.25E-4 4.50E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.52E-2 2.60E-2 2.63E-2 2.63E-2 2.63E-2 2.63E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.14 0.14 0.15 0.15 0.15 0.15 2.92E-2 0.0 0.0 0.0 +dft:xcrho 35 47 80 2.70E-2 3.47E-2 4.00E-2 2.92E-2 3.33E-2 3.56E-2 4.45E-4 0.0 0.0 0.0 +dft:tabcd 35 47 80 3.70E-2 4.40E-2 4.90E-2 4.38E-2 4.74E-2 5.13E-2 6.41E-4 0.0 0.0 0.0 +dft:ebf 35 47 80 1.30E-2 1.72E-2 2.00E-2 1.62E-2 1.96E-2 2.16E-2 2.70E-4 0.0 0.0 0.0 +dft:excf 35 47 80 6.00E-3 7.75E-3 1.10E-2 6.25E-3 7.61E-3 8.46E-3 1.06E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 7.18E-4 7.19E-4 7.21E-4 6.55E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.86E-5 4.15E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.75E-3 2.00E-3 9.96E-4 9.97E-4 9.97E-4 9.97E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 3.40E-3 3.41E-3 3.41E-3 6.82E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.14 0.14 0.15 0.15 0.15 0.15 2.93E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 7.50E-4 1.00E-3 2.16E-3 2.21E-3 2.24E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.25E-3 6.00E-3 5.82E-3 5.84E-3 5.84E-3 5.84E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.17 0.18 0.18 0.19 0.19 0.19 0.19 0.0 0.0 0.0 +dft:total 1 1 1 0.18 0.19 0.19 0.20 0.20 0.20 0.20 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 9.42D-05s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F T T F 0.000000 1.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PKZB metaGGA Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 4.5 + Time prior to 1st pass: 4.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.2597229392 -3.40D+02 2.25D-02 3.46D-02 4.6 + 4.31D-03 2.00D-02 + d= 0,ls=0.0,diis 2 -340.2716747893 -1.20D-02 8.78D-03 3.27D-03 4.6 + 5.85D-03 2.10D-03 + d= 0,ls=0.0,diis 3 -340.2740409738 -2.37D-03 2.62D-03 6.42D-04 4.7 + 1.19D-03 3.24D-04 + d= 0,ls=0.0,diis 4 -340.2744173664 -3.76D-04 5.61D-05 1.90D-07 4.7 + 1.61D-04 1.11D-06 + d= 0,ls=0.0,diis 5 -340.2744180520 -6.86D-07 3.93D-06 3.36D-09 4.7 + 2.26D-05 2.19D-08 + d= 0,ls=0.0,diis 6 -340.2744180635 -1.14D-08 1.53D-07 3.83D-12 4.8 + 3.55D-07 9.90D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -340.274418063457 + One electron energy = -471.086587757260 + Coulomb energy = 152.970265826983 + Exchange-Corr. energy = -22.158096133181 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999988576 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.633526D+01 + MO Center= -1.4D-18, 4.2D-18, -3.2D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996780 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.322927D+00 + MO Center= -5.8D-17, 3.2D-17, -1.4D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043297 1 P s 1 0.298107 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.520521D+00 + MO Center= -2.3D-17, 4.4D-17, -7.6D-18, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.749527 1 P py 7 0.654217 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.520521D+00 + MO Center= 1.1D-16, -6.3D-17, 2.0D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.963405 1 P px 7 0.196799 1 P pz + 6 -0.152133 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.520521D+00 + MO Center= 9.0D-18, -2.2D-17, 1.4D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.723391 1 P pz 6 -0.636466 1 P py + 5 -0.248276 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.178235D-01 + MO Center= -3.5D-16, -1.7D-16, -3.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.574049 1 P s 4 -0.451172 1 P s + 2 0.354955 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.071926D-01 + MO Center= 5.2D-16, -1.3D-16, -1.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.706258 1 P px 11 -0.333665 1 P px + 5 -0.250289 1 P px 9 -0.219921 1 P py + 10 -0.208407 1 P pz + + Vector 8 Occ=1.000000D+00 E=-2.071926D-01 + MO Center= 8.0D-17, 7.2D-17, 8.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.718025 1 P py 12 -0.339224 1 P py + 6 -0.254459 1 P py 10 -0.224172 1 P pz + 8 0.157434 1 P px + + Vector 9 Occ=1.000000D+00 E=-2.071926D-01 + MO Center= -4.9D-17, 1.0D-16, 1.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.704920 1 P pz 13 -0.333033 1 P pz + 8 0.258868 1 P px 7 -0.249815 1 P pz + 9 0.163321 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.269014D-01 + MO Center= -1.1D-14, -5.1D-15, -1.6D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.113173 1 P px 8 1.002511 1 P px + 12 0.513553 1 P py 9 0.462500 1 P py + 5 -0.246604 1 P px 13 0.181344 1 P pz + 10 0.163316 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.269014D-01 + MO Center= -2.9D-16, 7.3D-16, -4.1D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.063170 1 P py 9 0.957478 1 P py + 13 -0.486089 1 P pz 10 -0.437766 1 P pz + 11 -0.411297 1 P px 8 -0.370409 1 P px + 6 -0.235526 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.269014D-01 + MO Center= -3.3D-15, 3.3D-15, 1.0D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.125437 1 P pz 10 1.013555 1 P pz + 12 0.376445 1 P py 11 -0.357012 1 P px + 9 0.339022 1 P py 8 -0.321521 1 P px + 7 -0.249320 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.671080D-01 + MO Center= 1.4D-14, 7.0D-16, -7.7D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837016 1 P s 3 1.501821 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.944182D-01 + MO Center= 5.8D-17, 1.6D-16, 4.4D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.910229 1 P dxx 17 -0.805624 1 P dyy + 15 0.151209 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 5.944182D-01 + MO Center= 1.3D-16, 5.5D-17, 7.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.991406 1 P dzz 17 -0.585468 1 P dyy + 14 -0.405938 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 5.944182D-01 + MO Center= 3.5D-16, 8.9D-16, -1.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.724918 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 5.944182D-01 + MO Center= 6.4D-16, -1.8D-16, 1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.670832 1 P dxz 18 -0.453906 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 5.944182D-01 + MO Center= -6.8D-17, -2.0D-16, 9.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.667535 1 P dyz 16 0.449724 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.212402D+00 + MO Center= -6.9D-17, 1.9D-17, 5.2D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.892430 1 P s 14 2.589802 1 P dxx + 17 2.589802 1 P dyy 19 2.589802 1 P dzz + 2 0.632967 1 P s 1 0.204193 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.632407D+01 + MO Center= -1.2D-18, -5.7D-19, 1.4D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996815 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.315434D+00 + MO Center= -3.0D-17, 3.3D-17, -7.2D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043267 1 P s 1 0.298028 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.505095D+00 + MO Center= 2.2D-17, -4.9D-17, -2.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.820094 1 P py 7 0.560673 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.505095D+00 + MO Center= 3.1D-17, 4.4D-17, -1.0D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.638448 1 P px 7 0.605054 1 P pz + 6 -0.466747 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.505095D+00 + MO Center= -4.3D-17, -3.6D-17, 3.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.761112 1 P px 7 -0.557776 1 P pz + 6 0.318044 1 P py + + Vector 6 Occ=1.000000D+00 E=-3.813767D-01 + MO Center= -8.7D-17, 1.5D-16, 2.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.584265 1 P s 4 -0.489888 1 P s + 2 0.357055 1 P s + + Vector 7 Occ=0.000000D+00 E=-8.356302D-02 + MO Center= 1.4D-17, -1.0D-16, -8.9D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.582545 1 P py 12 -0.424152 1 P py + 10 0.243992 1 P pz 6 -0.215241 1 P py + 8 0.186839 1 P px 13 -0.177651 1 P pz + + Vector 8 Occ=0.000000D+00 E=-8.356302D-02 + MO Center= -1.0D-16, 1.2D-16, -2.1D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.610518 1 P pz 13 -0.444520 1 P pz + 9 -0.244740 1 P py 7 -0.225577 1 P pz + 12 0.178196 1 P py + + Vector 9 Occ=0.000000D+00 E=-8.356302D-02 + MO Center= -2.7D-17, 1.8D-17, 3.5D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.630651 1 P px 11 -0.459179 1 P px + 5 -0.233016 1 P px 9 -0.185859 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.894762D-01 + MO Center= 1.2D-15, -1.3D-15, -4.4D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.837198 1 P py 9 0.826901 1 P py + 11 -0.769986 1 P px 8 -0.760515 1 P px + 13 0.379279 1 P pz 10 0.374614 1 P pz + 6 -0.208057 1 P py 5 0.191354 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.894762D-01 + MO Center= -3.5D-16, 1.5D-16, -1.0D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.126807 1 P pz 10 1.112948 1 P pz + 11 0.374759 1 P px 8 0.370149 1 P px + 7 -0.280030 1 P pz 12 -0.165809 1 P py + 9 -0.163770 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.894762D-01 + MO Center= 1.0D-15, 1.1D-15, -2.1D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.839231 1 P px 12 0.842163 1 P py + 8 0.828909 1 P px 9 0.831804 1 P py + 5 -0.208563 1 P px 6 -0.209291 1 P py + 13 -0.155191 1 P pz 10 -0.153283 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.577573D-01 + MO Center= -2.0D-15, 4.5D-17, 1.7D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.827082 1 P s 3 1.519409 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.485803D-01 + MO Center= -8.2D-17, -2.1D-19, -4.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.889165 1 P dzz 14 0.833373 1 P dxx + 18 0.152288 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 7.485803D-01 + MO Center= -2.8D-16, 1.7D-16, -1.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.863574 1 P dyy 15 0.630933 1 P dxy + 18 0.586334 1 P dyz 14 -0.499117 1 P dxx + 19 -0.364457 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 7.485803D-01 + MO Center= 1.8D-16, -1.9D-16, 1.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.046338 1 P dyz 15 1.032769 1 P dxy + 17 -0.496677 1 P dyy 16 0.311279 1 P dxz + 19 0.268374 1 P dzz 14 0.228303 1 P dxx + + Vector 17 Occ=0.000000D+00 E= 7.485803D-01 + MO Center= 3.8D-17, 5.8D-17, -6.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.116390 1 P dxy 16 -0.986049 1 P dxz + 18 -0.876714 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 7.485803D-01 + MO Center= 2.6D-16, -3.4D-16, -2.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.388437 1 P dxz 18 -0.877251 1 P dyz + 15 0.537571 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.304421D+00 + MO Center= 2.5D-17, -1.5D-17, 7.5D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.886935 1 P s 14 2.590093 1 P dxx + 17 2.590093 1 P dyy 19 2.590093 1 P dzz + 2 0.631146 1 P s 1 0.203691 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 7 8 12 + overlap 1.000 1.000 0.990 0.813 0.802 1.000 0.972 0.773 0.750 0.897 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 11 13 15 14 17 18 17 19 + overlap 0.685 0.718 1.000 0.712 0.830 0.649 0.912 0.629 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 0.00D+00 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.68E-4 2.71E-4 2.73E-4 4.55E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.50E-2 2.70E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.22 0.23 0.24 0.24 0.24 0.24 3.98E-2 0.0 0.0 0.0 +dft:xcrho 48 57 84 9.60E-2 9.70E-2 9.80E-2 9.61E-2 9.76E-2 0.10 1.20E-3 0.0 0.0 0.0 +dft:tabcd 48 57 84 5.80E-2 6.02E-2 6.30E-2 6.00E-2 6.15E-2 6.37E-2 7.58E-4 0.0 0.0 0.0 +dft:ebf 48 57 84 2.00E-2 2.22E-2 2.40E-2 2.34E-2 2.40E-2 2.46E-2 2.93E-4 0.0 0.0 0.0 +dft:excf 48 57 84 1.10E-2 1.17E-2 1.30E-2 1.26E-2 1.28E-2 1.30E-2 1.55E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 7.50E-4 1.00E-3 8.56E-4 8.58E-4 8.62E-4 6.63E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.64E-5 4.94E-5 8.23E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.18E-3 1.18E-3 1.18E-3 9.81E-5 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.00E-3 5.00E-3 4.09E-3 4.09E-3 4.09E-3 6.82E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.22 0.23 0.24 0.24 0.24 0.24 3.99E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.75E-3 4.00E-3 2.58E-3 2.65E-3 2.68E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.00E-3 6.00E-3 5.99E-3 6.00E-3 6.01E-3 6.01E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.26 0.27 0.28 0.28 0.28 0.28 0.28 0.0 0.0 0.0 +dft:total 1 1 1 0.27 0.28 0.28 0.29 0.29 0.29 0.29 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 0.00D+00s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 1.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + TPSS metaGGA Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 4.8 + Time prior to 1st pass: 4.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.6934834746 -3.41D+02 2.31D-02 3.15D-02 4.9 + 7.28D-03 1.76D-02 + d= 0,ls=0.0,diis 2 -340.7053419940 -1.19D-02 9.52D-03 4.28D-03 4.9 + 6.35D-03 2.52D-03 + d= 0,ls=0.0,diis 3 -340.7084036522 -3.06D-03 2.35D-03 5.39D-04 5.0 + 1.25D-03 3.19D-04 + d= 0,ls=0.0,diis 4 -340.7087076767 -3.04D-04 5.95D-05 1.55D-07 5.0 + 1.01D-04 3.85D-07 + d= 0,ls=0.0,diis 5 -340.7087080798 -4.03D-07 2.02D-06 1.47D-09 5.0 + 1.37D-05 7.82D-09 + d= 0,ls=0.0,diis 6 -340.7087080848 -5.05D-09 4.87D-08 2.16D-13 5.1 + 3.78D-08 1.54D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -340.708708084836 + One electron energy = -471.177778932401 + Coulomb energy = 153.068549065838 + Exchange-Corr. energy = -22.599478218274 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999988519 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.665420D+01 + MO Center= -1.3D-18, 1.2D-18, 1.1D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996984 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.366718D+00 + MO Center= -6.5D-17, 2.3D-17, -2.3D-16, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043063 1 P s 1 0.297582 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.553847D+00 + MO Center= 7.0D-17, 1.9D-17, -1.0D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.826713 1 P px 6 0.551580 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.553847D+00 + MO Center= 5.9D-17, -5.2D-17, 1.6D-16, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.943585 1 P pz 6 -0.283103 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.553847D+00 + MO Center= -4.0D-18, 3.6D-17, 1.3D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.777987 1 P py 5 -0.535767 1 P px + 7 0.311995 1 P pz + + Vector 6 Occ=1.000000D+00 E=-5.294550D-01 + MO Center= -4.6D-16, -6.4D-16, -8.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.603462 1 P s 4 -0.446318 1 P s + 2 0.358200 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.131963D-01 + MO Center= -2.8D-16, -1.1D-16, 1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.503550 1 P pz 8 0.484139 1 P px + 9 -0.318876 1 P py 13 0.238544 1 P pz + 11 -0.229349 1 P px 7 0.178770 1 P pz + 5 -0.171879 1 P px 12 0.151060 1 P py + + Vector 8 Occ=1.000000D+00 E=-2.131963D-01 + MO Center= -8.3D-17, -2.2D-17, -3.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.646833 1 P py 10 -0.413790 1 P pz + 12 -0.306422 1 P py 6 -0.229638 1 P py + 13 0.196023 1 P pz + + Vector 9 Occ=1.000000D+00 E=-2.131963D-01 + MO Center= 6.2D-16, 1.1D-16, 3.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.596008 1 P px 10 0.406017 1 P pz + 11 -0.282344 1 P px 9 0.263742 1 P py + 5 -0.211594 1 P px 13 -0.192341 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.172156D-01 + MO Center= -8.4D-15, -1.1D-15, -1.9D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.199436 1 P px 8 1.080784 1 P px + 13 0.287149 1 P pz 5 -0.266161 1 P px + 10 0.258744 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.172156D-01 + MO Center= -9.2D-16, -2.1D-15, 4.4D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.106477 1 P pz 10 0.997021 1 P pz + 12 -0.515058 1 P py 9 -0.464107 1 P py + 7 -0.245533 1 P pz 11 -0.213772 1 P px + 8 -0.192625 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.172156D-01 + MO Center= -5.7D-16, 2.4D-15, 1.1D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.120632 1 P py 9 1.009776 1 P py + 13 0.478047 1 P pz 10 0.430757 1 P pz + 6 -0.248674 1 P py 11 -0.225674 1 P px + 8 -0.203350 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.633556D-01 + MO Center= 9.6D-15, 3.5D-16, -3.3D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.838187 1 P s 3 1.512790 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.052459D-01 + MO Center= 1.3D-16, 4.9D-16, 7.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.997064 1 P dyy 19 -0.552893 1 P dzz + 14 -0.444171 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 6.052459D-01 + MO Center= 1.4D-16, 4.2D-17, -1.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.888189 1 P dxx 19 -0.829077 1 P dzz + 15 0.152394 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 6.052459D-01 + MO Center= 3.8D-16, -4.1D-16, -7.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.260385 1 P dyz 16 1.184302 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 6.052459D-01 + MO Center= 6.2D-16, 8.7D-16, -8.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.228551 1 P dxy 16 -0.893161 1 P dxz + 18 -0.831724 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 6.052459D-01 + MO Center= 2.3D-16, 4.3D-16, 2.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.211316 1 P dxy 16 0.893282 1 P dxz + 18 0.835721 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.206982D+00 + MO Center= 1.2D-17, 5.1D-17, -9.2D-18, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.886697 1 P s 14 2.590204 1 P dxx + 17 2.590204 1 P dyy 19 2.590204 1 P dzz + 2 0.631481 1 P s 1 0.203441 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.664187D+01 + MO Center= -4.4D-18, -1.0D-18, 1.8D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997011 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.354960D+00 + MO Center= -5.5D-17, -8.9D-17, -4.2D-18, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043557 1 P s 1 0.297689 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.536713D+00 + MO Center= 3.2D-17, -8.2D-18, 3.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.819008 1 P py 5 0.520615 1 P px + 7 0.222815 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.536713D+00 + MO Center= -4.1D-17, 5.5D-18, -2.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.668070 1 P pz 5 0.527226 1 P px + 6 -0.516891 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.536713D+00 + MO Center= -3.8D-17, 5.9D-18, -3.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.703916 1 P pz 5 0.665172 1 P px + 6 -0.231323 1 P py + + Vector 6 Occ=1.000000D+00 E=-3.899649D-01 + MO Center= -2.6D-15, -3.0D-15, -2.3D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.637225 1 P s 4 -0.473426 1 P s + 2 0.361720 1 P s + + Vector 7 Occ=0.000000D+00 E=-8.870713D-02 + MO Center= 1.8D-15, -6.1D-16, 2.1D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.501767 1 P pz 8 0.444801 1 P px + 13 -0.348025 1 P pz 11 -0.308513 1 P px + 7 -0.184277 1 P pz 5 -0.163356 1 P px + + Vector 8 Occ=0.000000D+00 E=-8.870713D-02 + MO Center= 4.7D-16, 2.5D-15, -8.7D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.644340 1 P py 12 -0.446913 1 P py + 6 -0.236638 1 P py 8 0.166566 1 P px + + Vector 9 Occ=0.000000D+00 E=-8.870713D-02 + MO Center= -7.6D-16, -3.5D-16, -1.2D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.475262 1 P px 10 -0.437205 1 P pz + 11 -0.329641 1 P px 13 0.303245 1 P pz + 9 -0.185590 1 P py 5 -0.174543 1 P px + 7 0.160566 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.838581D-01 + MO Center= -2.5D-15, -3.4D-16, 8.7D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.101908 1 P px 8 1.076701 1 P px + 13 -0.485626 1 P pz 10 -0.474517 1 P pz + 5 -0.270206 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.838581D-01 + MO Center= -1.1D-15, -7.3D-15, -2.6D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.135361 1 P py 9 1.109388 1 P py + 13 0.374605 1 P pz 10 0.366036 1 P pz + 6 -0.278409 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.838581D-01 + MO Center= -3.8D-15, 2.8D-15, -8.1D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.036461 1 P pz 10 1.012751 1 P pz + 11 0.463867 1 P px 8 0.453255 1 P px + 12 -0.401235 1 P py 9 -0.392056 1 P py + 7 -0.254157 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.416560D-01 + MO Center= 6.4D-15, 4.2D-15, 8.6D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.831403 1 P s 3 1.531146 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.442363D-01 + MO Center= 2.2D-16, 2.8D-16, 1.0D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.954812 1 P dzz 17 -0.684112 1 P dyy + 16 0.303185 1 P dxz 14 -0.270700 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 7.442363D-01 + MO Center= 5.1D-16, 9.4D-16, 7.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.342442 1 P dyz 15 0.995175 1 P dxy + 14 -0.230617 1 P dxx 17 0.189873 1 P dyy + 16 0.160266 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.442363D-01 + MO Center= 3.6D-16, -2.6D-16, 9.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.885879 1 P dxx 17 -0.694393 1 P dyy + 18 0.548440 1 P dyz 16 -0.303240 1 P dxz + 19 -0.191485 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 7.442363D-01 + MO Center= 7.4D-16, 1.1D-15, -4.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.375269 1 P dxy 18 -0.891893 1 P dyz + 16 -0.519092 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 7.442363D-01 + MO Center= 6.5D-16, 6.6D-17, 5.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.587760 1 P dxz 15 0.341530 1 P dxy + 18 -0.317865 1 P dyz 14 0.278634 1 P dxx + 19 -0.223616 1 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.272586D+00 + MO Center= 6.1D-17, 2.3D-18, 6.3D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.878380 1 P s 14 2.590485 1 P dxx + 17 2.590485 1 P dyy 19 2.590485 1 P dzz + 2 0.628152 1 P s 1 0.202512 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 8 7 10 + overlap 1.000 1.000 0.901 0.858 0.763 1.000 0.984 0.877 0.884 0.791 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 14 16 18 17 15 19 + overlap 0.838 0.947 1.000 0.724 0.677 0.774 0.965 0.845 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.76E-4 2.79E-4 2.81E-4 4.68E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.60E-2 2.60E-2 2.60E-2 2.63E-2 2.63E-2 2.63E-2 2.63E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.24 0.24 0.24 0.24 0.24 0.24 4.08E-2 0.0 0.0 0.0 +dft:xcrho 36 57 78 9.10E-2 9.32E-2 9.60E-2 9.39E-2 9.66E-2 1.00E-1 1.28E-3 0.0 0.0 0.0 +dft:tabcd 36 57 78 5.90E-2 6.30E-2 6.70E-2 5.93E-2 6.10E-2 6.33E-2 8.12E-4 0.0 0.0 0.0 +dft:ebf 36 57 78 2.30E-2 2.65E-2 2.90E-2 2.29E-2 2.39E-2 2.48E-2 3.18E-4 0.0 0.0 0.0 +dft:excf 36 57 78 1.80E-2 1.95E-2 2.10E-2 1.94E-2 1.98E-2 2.04E-2 2.61E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.48E-4 8.49E-4 8.52E-4 6.55E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.70E-5 4.82E-5 5.08E-5 8.46E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.19E-3 1.19E-3 1.19E-3 9.91E-5 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.50E-3 6.00E-3 4.09E-3 4.09E-3 4.09E-3 6.82E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.24 0.24 0.24 0.25 0.25 0.25 4.09E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.75E-3 5.00E-3 2.58E-3 2.67E-3 2.71E-3 2.98E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 6.00E-3 6.03E-3 6.05E-3 6.05E-3 6.05E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.28 0.28 0.28 0.29 0.29 0.29 0.29 0.0 0.0 0.0 +dft:total 1 1 1 0.28 0.29 0.29 0.30 0.30 0.30 0.30 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 3.78D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F T T F 0.000000 1.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M05 metaGGA Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 5.1 + Time prior to 1st pass: 5.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.6399307686 -3.41D+02 2.57D-02 4.55D-02 5.2 + 8.04D-03 2.17D-02 + d= 0,ls=0.0,diis 2 -340.6517497019 -1.18D-02 1.36D-02 6.98D-03 5.2 + 7.21D-03 3.27D-03 + d= 0,ls=0.0,diis 3 -340.6557862739 -4.04D-03 4.06D-03 1.68D-03 5.2 + 2.47D-03 1.06D-03 + d= 0,ls=0.0,diis 4 -340.6568636808 -1.08D-03 1.55D-04 1.49D-06 5.3 + 1.21D-04 1.03D-06 + d= 0,ls=0.0,diis 5 -340.6568651671 -1.49D-06 9.93D-06 7.56D-09 5.3 + 1.39D-05 1.85D-08 + d= 0,ls=0.0,diis 6 -340.6568651754 -8.25D-09 1.39D-06 1.11D-10 5.4 + 2.51D-06 3.56D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -340.656865175379 + One electron energy = -471.208264998204 + Coulomb energy = 153.096649548483 + Exchange-Corr. energy = -22.545249725658 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999988395 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.609012D+01 + MO Center= 1.7D-19, 1.3D-18, 1.4D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996992 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.272453D+00 + MO Center= 5.3D-16, 6.0D-16, 5.9D-16, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.040474 1 P s 1 0.296644 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.488990D+00 + MO Center= -1.1D-16, 5.5D-18, 6.9D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.909744 1 P px 7 -0.358442 1 P pz + 6 -0.178184 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.488990D+00 + MO Center= -2.7D-16, -8.3D-16, -3.4D-16, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.879204 1 P py 7 0.345957 1 P pz + 5 0.308511 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.488990D+00 + MO Center= -5.9D-17, 1.8D-16, -3.3D-16, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.860057 1 P pz 6 -0.427920 1 P py + 5 0.255052 1 P px + + Vector 6 Occ=1.000000D+00 E=-4.999380D-01 + MO Center= 1.2D-14, 1.2D-14, 1.1D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.657412 1 P s 4 -0.430407 1 P s + 2 0.364827 1 P s + + Vector 7 Occ=1.000000D+00 E=-1.987938D-01 + MO Center= -8.6D-15, -7.0D-15, 2.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.577637 1 P px 9 0.498109 1 P py + 11 -0.275392 1 P px 12 -0.237477 1 P py + 5 -0.206220 1 P px 6 -0.177828 1 P py + + Vector 8 Occ=1.000000D+00 E=-1.987938D-01 + MO Center= 3.2D-16, 1.4D-15, -9.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.759925 1 P pz 13 -0.362300 1 P pz + 7 -0.271298 1 P pz + + Vector 9 Occ=1.000000D+00 E=-1.987938D-01 + MO Center= 2.6D-15, -1.6D-16, 1.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.582449 1 P py 8 -0.493785 1 P px + 12 -0.277686 1 P py 11 0.235416 1 P px + 6 -0.207938 1 P py 5 0.176284 1 P px + + Vector 10 Occ=0.000000D+00 E= 1.975887D-01 + MO Center= 1.5D-14, -1.1D-14, 1.6D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.995188 1 P px 8 0.897866 1 P px + 12 -0.732775 1 P py 9 -0.661115 1 P py + 5 -0.222732 1 P px 6 0.164002 1 P py + + Vector 11 Occ=0.000000D+00 E= 1.975887D-01 + MO Center= 4.4D-14, 5.9D-14, -6.3D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.989372 1 P py 9 0.892619 1 P py + 11 0.737344 1 P px 8 0.665237 1 P px + 6 -0.221430 1 P py 5 -0.165024 1 P px + + Vector 12 Occ=0.000000D+00 E= 1.975887D-01 + MO Center= -1.2D-17, 6.8D-15, 6.1D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.231183 1 P pz 10 1.110783 1 P pz + 7 -0.275550 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.411706D-01 + MO Center= -6.0D-14, -5.6D-14, -5.7D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.841813 1 P s 3 1.562771 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.688843D-01 + MO Center= -4.1D-16, -3.6D-16, -1.9D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.990139 1 P dzz 14 -0.604909 1 P dxx + 17 -0.385230 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.688843D-01 + MO Center= -1.9D-15, -1.4D-15, -1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.920875 1 P dyy 14 -0.790167 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 5.688843D-01 + MO Center= -1.4D-15, 5.4D-17, -2.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.512269 1 P dxy 16 -0.829431 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 5.688843D-01 + MO Center= -4.1D-16, -1.0D-15, -1.9D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.514904 1 P dxz 15 0.836516 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.688843D-01 + MO Center= -2.2D-17, -1.5D-15, -1.4D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.730835 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.082073D+00 + MO Center= -1.5D-16, -1.4D-16, -2.1D-16, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.867942 1 P s 14 2.591455 1 P dxx + 17 2.591455 1 P dyy 19 2.591455 1 P dzz + 2 0.631533 1 P s 1 0.202963 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.608518D+01 + MO Center= 1.9D-18, 1.7D-18, 2.7D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996995 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.254858D+00 + MO Center= 8.0D-16, 7.9D-16, 6.8D-16, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042320 1 P s 1 0.297265 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.472338D+00 + MO Center= 5.4D-17, -5.5D-18, 4.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.766531 1 P py 7 -0.616036 1 P pz + 5 -0.154667 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.472338D+00 + MO Center= -8.2D-17, 7.4D-17, 1.6D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.870746 1 P px 7 -0.446407 1 P pz + 6 -0.183068 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.472338D+00 + MO Center= -3.9D-16, -4.8D-16, -6.6D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.642037 1 P pz 6 0.608200 1 P py + 5 0.457025 1 P px + + Vector 6 Occ=1.000000D+00 E=-3.769024D-01 + MO Center= 4.5D-14, 4.5D-14, 4.4D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.659594 1 P s 4 -0.459706 1 P s + 2 0.363744 1 P s + + Vector 7 Occ=0.000000D+00 E=-9.425918D-02 + MO Center= -4.6D-14, -4.0D-14, -1.6D-15, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.471142 1 P px 9 0.416838 1 P py + 11 -0.375948 1 P px 12 -0.332616 1 P py + 5 -0.176427 1 P px 6 -0.156092 1 P py + + Vector 8 Occ=0.000000D+00 E=-9.425918D-02 + MO Center= 2.2D-14, -8.0D-15, -1.0D-14, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.393509 1 P pz 8 0.360602 1 P px + 9 -0.340445 1 P py 13 0.314001 1 P pz + 11 -0.287742 1 P px 12 0.271658 1 P py + + Vector 9 Occ=0.000000D+00 E=-9.425918D-02 + MO Center= -2.9D-15, 2.1D-14, -1.5D-14, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.490795 1 P pz 13 -0.391630 1 P pz + 9 -0.333361 1 P py 12 0.266005 1 P py + 8 0.220856 1 P px 7 -0.183786 1 P pz + 11 -0.176232 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.421820D-01 + MO Center= 1.1D-13, 1.5D-13, -3.2D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.951108 1 P py 12 0.943438 1 P py + 8 0.689621 1 P px 11 0.684060 1 P px + 6 -0.241277 1 P py 10 -0.235122 1 P pz + 13 -0.233226 1 P pz 5 -0.174943 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.421820D-01 + MO Center= -1.7D-14, 2.2D-14, 1.3D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.878002 1 P px 11 0.870921 1 P px + 9 -0.727535 1 P py 12 -0.721668 1 P py + 10 -0.367793 1 P pz 13 -0.364827 1 P pz + 5 -0.222731 1 P px 6 0.184561 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.421820D-01 + MO Center= 7.4D-14, -2.1D-15, 1.8D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.115756 1 P pz 13 1.106759 1 P pz + 8 0.434744 1 P px 11 0.431238 1 P px + 7 -0.283045 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.830370D-01 + MO Center= -1.5D-13, -1.5D-13, -1.5D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834916 1 P s 3 1.518098 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.871713D-01 + MO Center= -1.4D-14, -6.2D-15, -3.3D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.968413 1 P dxx 17 -0.614671 1 P dyy + 19 -0.353742 1 P dzz 15 -0.292263 1 P dxy + 18 -0.159668 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 6.871713D-01 + MO Center= -1.1D-15, -9.3D-15, -1.2D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.927759 1 P dzz 17 -0.771752 1 P dyy + 14 -0.156007 1 P dxx 18 0.156488 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 6.871713D-01 + MO Center= -1.0D-14, -7.1D-15, 2.9D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.619547 1 P dxy 16 -0.519864 1 P dxz + 14 0.161064 1 P dxx 17 -0.161744 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 6.871713D-01 + MO Center= -1.4D-15, -8.2D-16, -1.1D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.401089 1 P dxz 18 -0.913123 1 P dyz + 15 0.428373 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.871713D-01 + MO Center= -9.7D-15, -1.3D-14, -1.2D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.453831 1 P dyz 16 0.871297 1 P dxz + 15 0.306574 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.157744D+00 + MO Center= -5.3D-17, -3.6D-17, -6.6D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.879366 1 P s 14 2.590323 1 P dxx + 17 2.590323 1 P dyy 19 2.590323 1 P dzz + 2 0.629307 1 P s 1 0.203020 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 9 8 11 + overlap 1.000 1.000 0.995 0.907 0.907 1.000 0.971 0.809 0.823 0.922 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 15 14 16 17 18 19 + overlap 0.987 0.915 1.000 0.872 0.872 0.975 0.838 0.850 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.74E-4 2.77E-4 2.77E-4 4.62E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.50E-2 2.61E-2 2.61E-2 2.61E-2 2.61E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.23 0.23 0.23 0.24 0.24 0.24 3.97E-2 0.0 0.0 0.0 +dft:xcrho 48 57 66 9.20E-2 9.62E-2 9.90E-2 9.46E-2 9.70E-2 0.10 1.52E-3 0.0 0.0 0.0 +dft:tabcd 48 57 66 5.70E-2 6.07E-2 6.50E-2 5.86E-2 6.16E-2 6.42E-2 9.73E-4 0.0 0.0 0.0 +dft:ebf 48 57 66 2.40E-2 2.50E-2 2.60E-2 2.34E-2 2.38E-2 2.47E-2 3.74E-4 0.0 0.0 0.0 +dft:excf 48 57 66 1.00E-2 1.20E-2 1.40E-2 1.17E-2 1.21E-2 1.26E-2 1.91E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.51E-4 8.53E-4 8.54E-4 6.57E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.58E-5 4.80E-5 5.20E-5 8.66E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 1.18E-3 1.18E-3 1.18E-3 9.87E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 4.12E-3 4.12E-3 4.12E-3 6.87E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.23 0.23 0.24 0.24 0.24 0.24 3.98E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.50E-3 5.00E-3 2.59E-3 2.67E-3 2.70E-3 2.97E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.25E-3 6.00E-3 5.84E-3 5.85E-3 5.86E-3 5.86E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.27 0.27 0.27 0.28 0.28 0.28 0.28 0.0 0.0 0.0 +dft:total 1 1 1 0.28 0.28 0.28 0.29 0.29 0.29 0.29 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.89D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F T T F 0.000000 1.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M05-2X metaGGA Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 5.4 + Time prior to 1st pass: 5.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.3813413247 -3.40D+02 2.46D-02 9.22D-02 5.4 + 1.19D-02 8.27D-02 + d= 0,ls=0.0,diis 2 -340.3930486600 -1.17D-02 1.71D-02 7.89D-03 5.5 + 7.42D-03 2.89D-03 + d= 0,ls=0.0,diis 3 -340.3959137343 -2.87D-03 7.05D-03 4.59D-03 5.5 + 3.23D-03 1.95D-03 + d= 0,ls=0.0,diis 4 -340.3988480257 -2.93D-03 1.04D-04 1.51D-06 5.6 + 6.30D-05 1.27D-06 + d= 0,ls=0.0,diis 5 -340.3988485950 -5.69D-07 2.11D-05 3.49D-08 5.6 + 8.48D-06 1.24D-08 + d= 0,ls=0.0,diis 6 -340.3988486151 -2.00D-08 3.33D-07 8.76D-12 5.6 + 1.33D-07 6.40D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -340.398848615080 + One electron energy = -470.758148958654 + Coulomb energy = 152.600639136528 + Exchange-Corr. energy = -22.241338792954 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999987064 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.581819D+01 + MO Center= -3.2D-18, 5.1D-18, -2.2D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996859 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.011911D+00 + MO Center= 1.1D-16, 1.2D-16, 1.6D-16, r^2= 9.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.033203 1 P s 1 0.294302 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.397167D+00 + MO Center= -3.1D-17, -4.5D-17, 4.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.755340 1 P py 7 -0.573233 1 P pz + 5 0.301566 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.397167D+00 + MO Center= 8.3D-17, -1.4D-16, -1.1D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.661849 1 P pz 6 0.647652 1 P py + 5 -0.364113 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.397167D+00 + MO Center= -2.5D-16, -2.0D-17, -9.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.875532 1 P px 7 0.472690 1 P pz + + Vector 6 Occ=1.000000D+00 E=-4.403583D-01 + MO Center= 6.5D-15, 6.6D-15, 6.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.656109 1 P s 4 -0.444941 1 P s + 2 0.370506 1 P s + + Vector 7 Occ=1.000000D+00 E=-1.782792D-01 + MO Center= -1.5D-15, 2.8D-15, -3.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.605748 1 P pz 8 0.320485 1 P px + 13 -0.312072 1 P pz 9 -0.300223 1 P py + 7 -0.215814 1 P pz 11 -0.165109 1 P px + 12 0.154670 1 P py + + Vector 8 Occ=1.000000D+00 E=-1.782792D-01 + MO Center= -1.5D-15, 5.5D-16, 1.8D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.665224 1 P px 10 -0.341808 1 P pz + 11 -0.342713 1 P px 5 -0.237004 1 P px + 13 0.176094 1 P pz + + Vector 9 Occ=1.000000D+00 E=-1.782792D-01 + MO Center= -6.5D-16, -6.8D-15, -2.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.684998 1 P py 12 -0.352900 1 P py + 10 0.275702 1 P pz 6 -0.244049 1 P py + + Vector 10 Occ=0.000000D+00 E= 1.734324D-01 + MO Center= -6.4D-16, -1.9D-15, -7.8D-14, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.232191 1 P pz 10 1.129520 1 P pz + 7 -0.280001 1 P pz + + Vector 11 Occ=0.000000D+00 E= 1.734324D-01 + MO Center= -3.7D-14, -9.8D-14, 2.1D-15, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.153513 1 P py 9 1.057398 1 P py + 11 0.433273 1 P px 8 0.397171 1 P px + 6 -0.262123 1 P py + + Vector 12 Occ=0.000000D+00 E= 1.734324D-01 + MO Center= -5.2D-14, 1.9D-14, -2.9D-16, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.153807 1 P px 8 1.057668 1 P px + 12 -0.433273 1 P py 9 -0.397171 1 P py + 5 -0.262190 1 P px + + Vector 13 Occ=0.000000D+00 E= 1.984250D-01 + MO Center= 8.8D-14, 7.9D-14, 7.5D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.838433 1 P s 3 1.549696 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.175455D-01 + MO Center= -1.3D-16, -4.7D-17, -5.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.961534 1 P dxx 17 -0.716902 1 P dyy + 19 -0.244632 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 5.175455D-01 + MO Center= -1.7D-17, -8.8D-17, -2.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.968768 1 P dzz 17 -0.696146 1 P dyy + 14 -0.272623 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 5.175455D-01 + MO Center= -2.2D-16, 1.6D-16, 4.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.647573 1 P dxy 16 0.530488 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 5.175455D-01 + MO Center= -7.5D-17, 3.3D-16, -1.0D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.646605 1 P dxz 15 -0.531340 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.175455D-01 + MO Center= 3.4D-17, -3.2D-16, -9.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.728887 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.013760D+00 + MO Center= -6.5D-17, -8.4D-17, 1.8D-17, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.871457 1 P s 14 2.591143 1 P dxx + 17 2.591143 1 P dyy 19 2.591143 1 P dzz + 2 0.639596 1 P s 1 0.205883 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.580279D+01 + MO Center= -4.0D-18, -8.7D-19, 2.4D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996945 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.005630D+00 + MO Center= 6.8D-17, 4.3D-17, 5.3D-17, r^2= 9.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.032674 1 P s 1 0.293994 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.383012D+00 + MO Center= -8.4D-18, 4.7D-17, -4.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.612433 1 P px 6 0.611646 1 P py + 7 0.490953 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.383012D+00 + MO Center= 3.1D-17, -1.3D-18, -4.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.852731 1 P pz 6 -0.462544 1 P py + 5 -0.221636 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.383012D+00 + MO Center= -3.4D-17, 4.2D-17, 3.2D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.752345 1 P px 6 -0.634162 1 P py + + Vector 6 Occ=1.000000D+00 E=-3.909732D-01 + MO Center= -4.2D-14, -4.2D-14, -4.2D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.592850 1 P s 4 -0.459866 1 P s + 2 0.365061 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.176567D-01 + MO Center= 1.3D-15, -1.2D-15, -1.4D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.468126 1 P pz 8 -0.395447 1 P px + 13 -0.340488 1 P pz 11 0.287625 1 P px + 9 -0.242174 1 P py 12 0.176143 1 P py + 7 -0.173705 1 P pz + + Vector 8 Occ=0.000000D+00 E=-1.176567D-01 + MO Center= 4.2D-14, -2.5D-15, 3.6D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.494665 1 P px 10 0.434148 1 P pz + 11 -0.359791 1 P px 13 -0.315774 1 P pz + 5 -0.183553 1 P px 7 -0.161097 1 P pz + + Vector 9 Occ=0.000000D+00 E=-1.176567D-01 + MO Center= -1.6D-14, 3.1D-14, 4.1D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.611988 1 P py 12 -0.445125 1 P py + 6 -0.227087 1 P py 8 -0.181925 1 P px + 10 0.162917 1 P pz + + Vector 10 Occ=0.000000D+00 E= 1.924736D-01 + MO Center= -4.1D-15, -1.7D-15, 4.0D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.139759 1 P pz 10 1.125454 1 P pz + 11 -0.368266 1 P px 8 -0.363644 1 P px + 7 -0.284462 1 P pz + + Vector 11 Occ=0.000000D+00 E= 1.924736D-01 + MO Center= 1.3D-14, -2.1D-15, 2.9D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.140871 1 P px 8 1.126552 1 P px + 13 0.369100 1 P pz 10 0.364467 1 P pz + 5 -0.284740 1 P px + + Vector 12 Occ=0.000000D+00 E= 1.924736D-01 + MO Center= -1.8D-15, 8.9D-15, -2.5D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.197739 1 P py 9 1.182707 1 P py + 6 -0.298933 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.852211D-01 + MO Center= -1.9D-14, -1.6D-14, -1.6D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834845 1 P s 3 1.431602 1 P s + 14 -0.167893 1 P dxx 17 -0.167893 1 P dyy + 19 -0.167893 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 6.554755D-01 + MO Center= 1.3D-15, 8.2D-15, 5.0D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.625161 1 P dyz 16 0.428605 1 P dxz + 15 -0.390227 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 6.554755D-01 + MO Center= 1.3D-15, 1.0D-14, 3.8D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.983900 1 P dyy 19 -0.611783 1 P dzz + 14 -0.372117 1 P dxx 18 0.153567 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 6.554755D-01 + MO Center= 8.5D-15, 9.3D-18, 6.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.923905 1 P dxx 19 -0.788205 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 6.554755D-01 + MO Center= 8.6D-15, 8.5D-15, 4.2D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.601261 1 P dxy 16 0.610299 1 P dxz + 18 0.211700 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 6.554755D-01 + MO Center= 5.2D-15, -2.7D-15, 6.0D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.556348 1 P dxz 18 -0.538703 1 P dyz + 15 -0.526608 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.016125D+00 + MO Center= 1.2D-15, 1.2D-15, 1.2D-15, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.908036 1 P s 14 2.588115 1 P dxx + 17 2.588115 1 P dyy 19 2.588115 1 P dzz + 2 0.644583 1 P s 1 0.208427 1 P s + alpha - beta orbital overlaps ----------------------------- @@ -55693,34 +14799,3902 @@ set dft:direct F alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 4 5 3 6 8 7 9 10 - overlap 1.000 1.000 0.770 0.769 0.996 1.000 0.981 0.954 0.962 0.939 + overlap 1.000 1.000 0.914 0.791 0.782 1.000 0.833 0.866 0.894 0.947 alpha 11 12 13 14 15 16 17 18 19 - beta 12 11 13 14 15 17 18 16 19 - overlap 0.972 0.959 1.000 0.993 0.993 0.725 0.931 0.739 1.000 + beta 12 11 13 16 15 17 18 14 19 + overlap 0.941 0.892 1.000 0.784 0.781 0.993 0.937 0.931 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7501 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.70E-4 2.71E-4 2.73E-4 4.55E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.57E-2 2.70E-2 2.63E-2 2.63E-2 2.63E-2 2.63E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.23 0.23 0.24 0.24 0.24 0.24 3.94E-2 0.0 0.0 0.0 +dft:xcrho 48 57 72 9.40E-2 9.70E-2 0.10 9.57E-2 9.73E-2 0.10 1.40E-3 0.0 0.0 0.0 +dft:tabcd 48 57 72 6.00E-2 6.27E-2 6.60E-2 5.95E-2 6.13E-2 6.34E-2 8.81E-4 0.0 0.0 0.0 +dft:ebf 48 57 72 2.50E-2 2.60E-2 2.70E-2 2.34E-2 2.39E-2 2.49E-2 3.46E-4 0.0 0.0 0.0 +dft:excf 48 57 72 9.00E-3 1.07E-2 1.40E-2 1.19E-2 1.21E-2 1.23E-2 1.70E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.52E-4 8.54E-4 8.56E-4 6.58E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.79E-5 4.91E-5 5.08E-5 8.46E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.19E-3 1.19E-3 1.19E-3 9.90E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 4.06E-3 4.06E-3 4.06E-3 6.77E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.23 0.23 0.24 0.24 0.24 0.24 3.95E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.75E-3 3.00E-3 2.55E-3 2.65E-3 2.68E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.00E-3 5.00E-3 5.87E-3 5.88E-3 5.89E-3 5.89E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.27 0.27 0.27 0.28 0.28 0.28 0.28 0.0 0.0 0.0 +dft:total 1 1 1 0.28 0.28 0.28 0.29 0.29 0.29 0.29 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.51D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F T T F 0.000000 1.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 5.7 + Time prior to 1st pass: 5.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -334.4165904714 -3.34D+02 2.08D-02 2.70D-01 5.7 + 1.75D-02 2.92D-01 + d= 0,ls=0.0,diis 2 -334.4440381591 -2.74D-02 6.85D-03 7.69D-03 5.8 + 6.06D-03 8.07D-03 + d= 0,ls=0.0,diis 3 -334.4454088340 -1.37D-03 2.96D-03 6.52D-04 5.8 + 1.54D-03 3.98D-04 + d= 0,ls=0.0,diis 4 -334.4457415016 -3.33D-04 5.91D-04 3.50D-05 5.9 + 3.50D-04 1.69D-05 + d= 0,ls=0.0,diis 5 -334.4457638876 -2.24D-05 1.00D-05 7.85D-09 5.9 + 8.92D-06 8.43D-09 + d= 0,ls=0.0,diis 6 -334.4457638936 -5.95D-09 2.76D-07 8.38D-12 5.9 + 2.88D-07 8.72D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -334.445763893584 + One electron energy = -469.135400598879 + Coulomb energy = 150.846869580453 + Exchange-Corr. energy = -16.157232875157 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999981836 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.493415D+01 + MO Center= -1.8D-18, 1.6D-20, 6.7D-20, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995276 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.013947D+00 + MO Center= 2.9D-16, 2.7D-16, 2.7D-16, r^2= 9.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.027858 1 P s 1 0.296222 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.221152D+00 + MO Center= -2.1D-16, -1.6D-16, 1.4D-16, r^2= 8.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.716842 1 P px 6 0.616602 1 P py + 7 -0.284362 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.221152D+00 + MO Center= -1.3D-16, 4.1D-17, -1.8D-16, r^2= 8.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.807240 1 P pz 5 0.519331 1 P px + 6 -0.231477 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.221152D+00 + MO Center= 1.6D-16, -1.5D-16, -1.0D-16, r^2= 8.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.735624 1 P py 7 0.492366 1 P pz + 5 -0.437442 1 P px + + Vector 6 Occ=1.000000D+00 E=-4.372683D-01 + MO Center= 8.4D-15, 8.4D-15, 8.2D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.531597 1 P s 4 -0.508204 1 P s + 2 0.368415 1 P s + + Vector 7 Occ=1.000000D+00 E=-1.394198D-01 + MO Center= 4.0D-16, 9.5D-16, -6.9D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.678298 1 P pz 13 -0.453579 1 P pz + 7 -0.262974 1 P pz + + Vector 8 Occ=1.000000D+00 E=-1.394198D-01 + MO Center= -4.8D-15, 1.8D-15, 1.7D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.675104 1 P px 11 -0.451443 1 P px + 5 -0.261736 1 P px + + Vector 9 Occ=1.000000D+00 E=-1.394198D-01 + MO Center= 4.2D-16, -7.1D-15, 1.4D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.677907 1 P py 12 -0.453317 1 P py + 6 -0.262822 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.684068D-01 + MO Center= 2.0D-14, 3.4D-15, 5.4D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.133976 1 P pz 10 1.098652 1 P pz + 11 0.412515 1 P px 8 0.399665 1 P px + 7 -0.289013 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.684068D-01 + MO Center= 1.5D-14, -4.9D-15, -4.3D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.081108 1 P px 8 1.047431 1 P px + 12 -0.390001 1 P py 9 -0.377853 1 P py + 13 -0.372564 1 P pz 10 -0.360958 1 P pz + 5 -0.275539 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.684068D-01 + MO Center= 1.6D-14, 5.3D-14, -8.0D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.141915 1 P py 9 1.106343 1 P py + 11 0.347471 1 P px 8 0.336647 1 P px + 6 -0.291037 1 P py 13 -0.187066 1 P pz + 10 -0.181239 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.055232D-01 + MO Center= -5.0D-14, -5.0D-14, -4.0D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.822059 1 P s 3 1.500409 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.731362D-01 + MO Center= -7.2D-16, -2.3D-15, -8.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.989183 1 P dyy 14 -0.521524 1 P dxx + 19 -0.467658 1 P dzz 16 -0.222907 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 6.731362D-01 + MO Center= -1.5D-15, -3.4D-16, -2.2D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.862740 1 P dzz 14 0.837207 1 P dxx + 18 -0.268158 1 P dyz 16 -0.189672 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.731362D-01 + MO Center= -2.1D-15, -2.0D-15, -1.7D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.150280 1 P dyz 15 1.046755 1 P dxy + 16 0.712108 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 6.731362D-01 + MO Center= -6.0D-16, 2.6D-16, -2.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.286812 1 P dxy 16 -1.021820 1 P dxz + 18 -0.496573 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 6.731362D-01 + MO Center= 7.5D-16, -7.8D-16, -1.7D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.167529 1 P dxz 18 -1.161607 1 P dyz + 15 0.495124 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.311693D+00 + MO Center= -1.8D-17, 2.9D-17, -3.9D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.896480 1 P s 14 2.589420 1 P dxx + 17 2.589420 1 P dyy 19 2.589420 1 P dzz + 2 0.648183 1 P s 1 0.210607 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.492926D+01 + MO Center= -1.3D-18, 1.4D-19, -1.1D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995276 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.000877D+00 + MO Center= 2.5D-16, 3.0D-16, 3.2D-16, r^2= 9.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.028819 1 P s 1 0.296541 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.208050D+00 + MO Center= -7.9D-18, 6.0D-18, 2.5D-17, r^2= 8.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.796717 1 P px 6 -0.571136 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.208050D+00 + MO Center= -1.8D-16, -2.9D-16, -1.4D-16, r^2= 8.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.688741 1 P py 5 0.561312 1 P px + 7 0.432457 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.208050D+00 + MO Center= 5.2D-18, 3.8D-17, -8.6D-17, r^2= 8.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.879736 1 P pz 6 -0.419397 1 P py + 5 -0.163174 1 P px + + Vector 6 Occ=1.000000D+00 E=-3.430109D-01 + MO Center= 1.1D-14, 1.1D-14, 1.0D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.608013 1 P s 4 -0.491504 1 P s + 2 0.374744 1 P s + + Vector 7 Occ=0.000000D+00 E=-5.044229D-02 + MO Center= 2.7D-15, 2.7D-15, -4.2D-15, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.603585 1 P pz 13 -0.496006 1 P pz + 7 -0.239262 1 P pz + + Vector 8 Occ=0.000000D+00 E=-5.044229D-02 + MO Center= -5.8D-16, 3.3D-15, 1.5D-15, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.504692 1 P px 11 -0.414739 1 P px + 9 -0.366578 1 P py 12 0.301242 1 P py + 5 -0.200060 1 P px + + Vector 9 Occ=0.000000D+00 E=-5.044229D-02 + MO Center= -7.5D-15, -1.1D-14, -2.4D-15, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.493823 1 P py 12 -0.405807 1 P py + 8 0.348575 1 P px 11 -0.286447 1 P px + 6 -0.195752 1 P py 10 0.157412 1 P pz + + Vector 10 Occ=0.000000D+00 E= 3.012502D-01 + MO Center= -4.2D-15, -1.7D-15, 1.3D-14, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.072416 1 P pz 13 1.057164 1 P pz + 8 -0.480269 1 P px 11 -0.473439 1 P px + 7 -0.284679 1 P pz 9 -0.253090 1 P py + 12 -0.249490 1 P py + + Vector 11 Occ=0.000000D+00 E= 3.012502D-01 + MO Center= 1.7D-14, -1.0D-14, 5.6D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.957094 1 P px 11 0.943482 1 P px + 9 -0.675489 1 P py 12 -0.665882 1 P py + 10 0.269209 1 P pz 13 0.265380 1 P pz + 5 -0.254066 1 P px 6 0.179312 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.012502D-01 + MO Center= 3.3D-14, 5.8D-14, 2.9D-14, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.961482 1 P py 12 0.947808 1 P py + 8 0.545986 1 P px 11 0.538221 1 P px + 10 0.471423 1 P pz 13 0.464718 1 P pz + 6 -0.255231 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.787435D-01 + MO Center= -4.3D-14, -4.2D-14, -4.4D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.826571 1 P s 3 1.547514 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.711095D-01 + MO Center= -2.9D-15, -2.3D-15, -2.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.867687 1 P dyy 14 0.859314 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 7.711095D-01 + MO Center= -1.4D-15, -2.0D-15, -3.8D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.964769 1 P dzz 14 -0.487296 1 P dxx + 17 -0.477473 1 P dyy 18 0.346835 1 P dyz + 15 -0.294831 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 7.711095D-01 + MO Center= -3.2D-15, -3.6D-15, -3.3D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.167459 1 P dyz 16 1.159002 1 P dxz + 15 0.508973 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 7.711095D-01 + MO Center= -1.9D-15, 7.1D-17, -4.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.213760 1 P dxy 16 -1.088033 1 P dxz + 18 0.571384 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 7.711095D-01 + MO Center= 7.4D-16, -1.5D-15, -1.4D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.086451 1 P dxy 18 -1.090945 1 P dyz + 16 0.675153 1 P dxz 19 0.236801 1 P dzz + 14 -0.155172 1 P dxx + + Vector 19 Occ=0.000000D+00 E= 3.403689D+00 + MO Center= -4.5D-18, -1.5D-17, -2.9D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.876957 1 P s 14 2.590746 1 P dxx + 17 2.590746 1 P dyy 19 2.590746 1 P dzz + 2 0.642825 1 P s 1 0.208670 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 8 9 10 + overlap 1.000 1.000 0.722 0.740 0.851 1.000 0.939 0.854 0.833 0.690 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.824 0.825 1.000 0.883 0.865 0.910 0.806 0.862 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7502 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.66E-4 2.69E-4 2.70E-4 4.51E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.52E-2 2.60E-2 2.65E-2 2.65E-2 2.65E-2 2.65E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.24 0.24 0.24 0.25 0.25 0.25 4.09E-2 0.0 0.0 0.0 +dft:xcrho 42 57 78 9.40E-2 9.82E-2 0.10 9.42E-2 9.65E-2 0.10 1.28E-3 0.0 0.0 0.0 +dft:tabcd 42 57 78 5.50E-2 5.80E-2 6.10E-2 6.01E-2 6.13E-2 6.29E-2 8.07E-4 0.0 0.0 0.0 +dft:ebf 42 57 78 1.80E-2 2.02E-2 2.30E-2 2.29E-2 2.38E-2 2.47E-2 3.16E-4 0.0 0.0 0.0 +dft:excf 42 57 78 2.10E-2 2.37E-2 2.70E-2 2.14E-2 2.18E-2 2.27E-2 2.90E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 8.63E-4 8.64E-4 8.67E-4 6.67E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.70E-5 5.08E-5 8.46E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 1.18E-3 1.18E-3 1.18E-3 9.87E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 4.07E-3 4.07E-3 4.07E-3 6.79E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.24 0.24 0.24 0.25 0.25 0.25 4.11E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.75E-3 2.00E-3 2.56E-3 2.64E-3 2.67E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.75E-3 6.00E-3 5.93E-3 5.95E-3 5.95E-3 5.95E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.27 0.28 0.29 0.29 0.29 0.29 0.29 0.0 0.0 0.0 +dft:total 1 1 1 0.28 0.29 0.29 0.30 0.30 0.30 0.30 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.51D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F T T F 0.000000 1.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-L Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 6.0 + Time prior to 1st pass: 6.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.5144312010 -3.41D+02 2.08D-02 3.16D-02 6.0 + 8.94D-03 1.80D-02 + d= 0,ls=0.0,diis 2 -340.5274545441 -1.30D-02 5.64D-03 1.92D-03 6.1 + 6.01D-03 2.18D-03 + d= 0,ls=0.0,diis 3 -340.5290004133 -1.55D-03 1.30D-03 1.76D-04 6.1 + 8.74D-04 1.80D-04 + d= 0,ls=0.0,diis 4 -340.5290944533 -9.40D-05 2.05D-04 1.25D-06 6.2 + 3.05D-04 5.15D-06 + d= 0,ls=0.0,diis 5 -340.5290991364 -4.68D-06 2.19D-05 6.58D-09 6.2 + 5.38D-05 9.58D-08 + d= 0,ls=0.0,diis 6 -340.5290992302 -9.39D-08 6.04D-07 4.91D-11 6.2 + 3.37D-06 3.50D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -340.529099230249 + One electron energy = -471.298864397279 + Coulomb energy = 153.209454258728 + Exchange-Corr. energy = -22.439689091697 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999988896 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.678618D+01 + MO Center= -1.5D-19, 1.1D-18, -1.1D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996504 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.515670D+00 + MO Center= 8.3D-16, 8.4D-16, 7.9D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.048418 1 P s 1 0.300570 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.629612D+00 + MO Center= -1.9D-16, -1.2D-16, 3.0D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.668378 1 P pz 5 -0.530372 1 P px + 6 -0.512615 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.629612D+00 + MO Center= 8.0D-17, -6.7D-17, 1.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.735908 1 P py 5 0.669428 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.629612D+00 + MO Center= -6.6D-16, -5.2D-16, -1.0D-15, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.736862 1 P pz 5 0.511243 1 P px + 6 0.431813 1 P py + + Vector 6 Occ=1.000000D+00 E=-5.627494D-01 + MO Center= 1.8D-14, 1.8D-14, 1.8D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.561691 1 P s 4 -0.462323 1 P s + 2 0.351542 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.260721D-01 + MO Center= 2.4D-15, 3.9D-15, 1.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.581099 1 P py 10 -0.469537 1 P pz + 12 -0.269150 1 P py 13 0.217477 1 P pz + 6 -0.205315 1 P py 8 -0.198572 1 P px + 7 0.165898 1 P pz + + Vector 8 Occ=1.000000D+00 E=-2.260721D-01 + MO Center= -4.3D-15, -1.4D-14, -1.5D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.539127 1 P pz 9 0.509755 1 P py + 13 -0.249710 1 P pz 12 -0.236105 1 P py + 8 0.216939 1 P px 7 -0.190486 1 P pz + 6 -0.180108 1 P py + + Vector 9 Occ=1.000000D+00 E=-2.260721D-01 + MO Center= -4.9D-15, 2.7D-15, 5.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.714897 1 P px 11 -0.331121 1 P px + 10 -0.294020 1 P pz 5 -0.252589 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.489916D-01 + MO Center= 1.3D-13, -1.1D-14, 6.5D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.105696 1 P px 8 0.991834 1 P px + 13 0.553786 1 P pz 10 0.496758 1 P pz + 5 -0.242706 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.489916D-01 + MO Center= 6.7D-15, 1.3D-13, 1.3D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.234249 1 P py 9 1.107148 1 P py + 6 -0.270924 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.489916D-01 + MO Center= -1.9D-14, -1.6D-15, 3.9D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.104434 1 P pz 10 0.990702 1 P pz + 11 -0.560142 1 P px 8 -0.502459 1 P px + 7 -0.242429 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.907465D-01 + MO Center= -1.2D-13, -1.2D-13, -1.2D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834241 1 P s 3 1.500979 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.517557D-01 + MO Center= -1.2D-15, -4.6D-15, -8.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.992412 1 P dyy 14 -0.575681 1 P dxx + 19 -0.416731 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 6.517557D-01 + MO Center= -2.6D-15, -1.3D-16, -4.2D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.894344 1 P dzz 14 -0.811264 1 P dxx + 16 0.196706 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.517557D-01 + MO Center= 9.4D-18, -3.6D-15, -2.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.332436 1 P dxy 18 -1.068394 1 P dyz + 16 0.274335 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 6.517557D-01 + MO Center= -3.2D-15, 5.8D-16, -2.8D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.691008 1 P dxz 15 -0.331955 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.517557D-01 + MO Center= -3.1D-15, -3.8D-15, -3.3D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.351000 1 P dyz 15 1.046821 1 P dxy + 16 0.161317 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.389362D+00 + MO Center= -3.9D-17, -8.4D-17, -5.6D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.893359 1 P s 14 2.589497 1 P dxx + 17 2.589497 1 P dyy 19 2.589497 1 P dzz + 2 0.626456 1 P s 1 0.202574 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.677138D+01 + MO Center= -1.5D-18, -2.3D-18, 7.8D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996553 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.504099D+00 + MO Center= 7.4D-16, 8.9D-16, 7.9D-16, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047717 1 P s 1 0.300217 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.609964D+00 + MO Center= -4.9D-16, -9.6D-17, 2.6D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.904007 1 P px 7 -0.363593 1 P pz + 6 0.207332 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.609964D+00 + MO Center= -9.5D-17, -8.7D-16, -8.4D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.707234 1 P py 7 0.691924 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.609964D+00 + MO Center= -6.7D-17, 1.7D-16, -3.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.670260 1 P py 7 -0.617622 1 P pz + 5 -0.402131 1 P px + + Vector 6 Occ=1.000000D+00 E=-3.827259D-01 + MO Center= 2.3D-14, 2.4D-14, 2.3D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.646021 1 P s 4 -0.474059 1 P s + 2 0.359185 1 P s + + Vector 7 Occ=0.000000D+00 E=-7.351133D-02 + MO Center= 3.8D-15, 5.5D-15, 1.5D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.498139 1 P pz 9 -0.403012 1 P py + 13 -0.386602 1 P pz 12 0.312775 1 P py + 7 -0.185138 1 P pz + + Vector 8 Occ=0.000000D+00 E=-7.351133D-02 + MO Center= -6.9D-15, -2.5D-14, -2.0D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.476400 1 P py 10 0.390272 1 P pz + 12 -0.369731 1 P py 13 -0.302888 1 P pz + 6 -0.177059 1 P py 8 0.177416 1 P px + + Vector 9 Occ=0.000000D+00 E=-7.351133D-02 + MO Center= -9.0D-15, 6.8D-15, 5.8D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.615698 1 P px 11 -0.477840 1 P px + 5 -0.228830 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.709129D-01 + MO Center= 2.4D-14, -1.9D-14, 2.0D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.752797 1 P py 12 -0.751377 1 P py + 8 0.705419 1 P px 11 0.704089 1 P px + 10 0.601047 1 P pz 13 0.599913 1 P pz + 6 0.189586 1 P py 5 -0.177655 1 P px + 7 -0.151369 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.709129D-01 + MO Center= 4.8D-14, 2.6D-14, -2.2D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.960027 1 P px 11 0.958216 1 P px + 10 -0.515574 1 P pz 13 -0.514602 1 P pz + 9 0.487963 1 P py 12 0.487043 1 P py + 5 -0.241776 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.709129D-01 + MO Center= 9.8D-15, 7.4D-14, 8.3D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.893590 1 P pz 13 0.891904 1 P pz + 9 0.787886 1 P py 12 0.786400 1 P py + 7 -0.225044 1 P pz 6 -0.198423 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.845177D-01 + MO Center= -7.1D-14, -7.0D-14, -7.2D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.831208 1 P s 3 1.544025 1 P s + + Vector 14 Occ=0.000000D+00 E= 8.031103D-01 + MO Center= -5.5D-15, -8.1D-15, -1.9D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.851754 1 P dyy 14 0.813263 1 P dxx + 18 -0.424171 1 P dyz 15 0.203254 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 8.031103D-01 + MO Center= -4.9D-15, -7.2D-15, -1.3D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.081756 1 P dyz 15 0.997848 1 P dxy + 16 -0.653614 1 P dxz 17 0.331567 1 P dyy + 19 -0.304602 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 8.031103D-01 + MO Center= -5.2D-15, -4.2D-15, -4.7D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.236164 1 P dyz 15 1.147428 1 P dxy + 16 -0.339704 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 8.031103D-01 + MO Center= -8.5D-16, 4.8D-16, -6.7D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.944197 1 P dzz 14 -0.569467 1 P dxx + 15 0.442822 1 P dxy 17 -0.374730 1 P dyy + 18 -0.299583 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 8.031103D-01 + MO Center= -4.5D-15, -3.3D-15, -6.5D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.566409 1 P dxz 15 0.671048 1 P dxy + 18 -0.178980 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.382843D+00 + MO Center= -4.6D-17, -1.1D-16, -8.1D-17, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.873718 1 P s 14 2.590623 1 P dxx + 17 2.590623 1 P dyy 19 2.590623 1 P dzz + 2 0.622763 1 P s 1 0.201289 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 8 9 10 + overlap 1.000 1.000 0.836 0.748 0.882 1.000 0.933 0.986 0.940 0.797 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 14 17 15 18 16 19 + overlap 0.723 0.768 1.000 0.869 0.897 0.764 0.815 0.942 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7503 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.76E-4 2.78E-4 2.79E-4 4.65E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.60E-2 2.70E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.24 0.24 0.24 0.25 0.25 0.25 4.10E-2 0.0 0.0 0.0 +dft:xcrho 36 57 72 9.20E-2 9.62E-2 0.10 9.46E-2 9.64E-2 0.10 1.38E-3 0.0 0.0 0.0 +dft:tabcd 36 57 72 6.10E-2 6.20E-2 6.30E-2 5.92E-2 6.07E-2 6.30E-2 8.75E-4 0.0 0.0 0.0 +dft:ebf 36 57 72 2.00E-2 2.22E-2 2.40E-2 2.30E-2 2.38E-2 2.48E-2 3.44E-4 0.0 0.0 0.0 +dft:excf 36 57 72 1.90E-2 2.00E-2 2.20E-2 2.14E-2 2.18E-2 2.28E-2 3.16E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 8.59E-4 8.60E-4 8.62E-4 6.63E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.67E-5 4.94E-5 8.23E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.49E-4 1.00E-3 1.18E-3 1.18E-3 1.18E-3 9.83E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.75E-3 3.00E-3 4.06E-3 4.06E-3 4.06E-3 6.77E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.24 0.24 0.25 0.25 0.25 0.25 4.11E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.75E-3 2.00E-3 2.58E-3 2.67E-3 2.72E-3 2.99E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.25E-3 6.00E-3 5.89E-3 5.90E-3 5.91E-3 5.91E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.28 0.28 0.28 0.29 0.29 0.29 0.29 0.0 0.0 0.0 +dft:total 1 1 1 0.28 0.29 0.29 0.30 0.30 0.30 0.30 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 3.78D-05s - Task times cpu: 2.3s wall: 2.3s - - + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.540000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F T T F 0.000000 1.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d int_init: cando_txs set to always be F Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 6.3 + Time prior to 1st pass: 6.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.5365535107 -3.41D+02 1.72D-02 2.70D-02 6.3 + 4.44D-03 1.44D-02 + d= 0,ls=0.0,diis 2 -340.5489025922 -1.23D-02 3.15D-03 7.63D-04 6.4 + 4.36D-03 1.36D-03 + d= 0,ls=0.0,diis 3 -340.5496509887 -7.48D-04 8.85D-04 6.01D-05 6.4 + 2.89D-04 2.11D-05 + d= 0,ls=0.0,diis 4 -340.5496939421 -4.30D-05 1.42D-04 5.55D-07 6.4 + 2.71D-04 3.42D-06 + d= 0,ls=0.0,diis 5 -340.5496967305 -2.79D-06 1.55D-05 1.30D-08 6.5 + 1.43D-05 7.92D-09 + d= 0,ls=0.0,diis 6 -340.5496967441 -1.36D-08 1.37D-06 8.87D-11 6.5 + 7.58D-07 2.21D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -340.549696744112 + One electron energy = -471.167742722405 + Coulomb energy = 153.063523875076 + Exchange-Corr. energy = -22.445477896783 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999988381 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.806124D+01 + MO Center= 7.0D-19, -4.3D-18, -3.0D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996669 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.854165D+00 + MO Center= -2.4D-16, -2.9D-16, -2.0D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044493 1 P s 1 0.298942 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.975355D+00 + MO Center= 6.2D-17, -1.4D-17, 1.4D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.692498 1 P py 5 0.639687 1 P px + 7 0.325443 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.975355D+00 + MO Center= 2.5D-16, 2.5D-16, 1.5D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.715070 1 P py 5 0.576165 1 P px + 7 0.389069 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.975355D+00 + MO Center= 1.4D-17, 5.8D-18, 5.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.858707 1 P pz 5 -0.503489 1 P px + + Vector 6 Occ=1.000000D+00 E=-6.622474D-01 + MO Center= -1.1D-14, -1.0D-14, -1.1D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.584773 1 P s 4 -0.460671 1 P s + 2 0.353771 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.971939D-01 + MO Center= -2.1D-15, -2.3D-15, -2.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.604318 1 P py 10 -0.440035 1 P pz + 12 -0.288873 1 P py 6 -0.210547 1 P py + 13 0.210344 1 P pz 8 -0.166387 1 P px + 7 0.153310 1 P pz + + Vector 8 Occ=1.000000D+00 E=-2.971939D-01 + MO Center= -3.9D-15, -1.3D-15, -6.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.526278 1 P px 10 -0.508638 1 P pz + 11 -0.251569 1 P px 13 0.243137 1 P pz + 9 -0.225466 1 P py 5 -0.183357 1 P px + 7 0.177212 1 P pz + + Vector 9 Occ=1.000000D+00 E=-2.971939D-01 + MO Center= 1.1D-14, 7.7D-15, 6.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.530908 1 P px 9 0.412893 1 P py + 10 0.366295 1 P pz 11 -0.253782 1 P px + 12 -0.197369 1 P py 5 -0.184971 1 P px + 13 -0.175095 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.713587D-01 + MO Center= -2.4D-15, -9.3D-15, -4.6D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.216738 1 P pz 10 1.098444 1 P pz + 7 -0.266748 1 P pz 12 0.227395 1 P py + 9 0.205287 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.713587D-01 + MO Center= -4.9D-14, -1.2D-14, 2.9D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.202902 1 P px 8 1.085953 1 P px + 12 0.280282 1 P py 5 -0.263715 1 P px + 9 0.253032 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.713587D-01 + MO Center= 4.7D-15, -2.3D-14, 3.2D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.184619 1 P py 9 1.069448 1 P py + 11 -0.291866 1 P px 8 -0.263490 1 P px + 6 -0.259706 1 P py 13 -0.212322 1 P pz + 10 -0.191680 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.184818D-01 + MO Center= 4.2D-14, 4.0D-14, 3.7D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834692 1 P s 3 1.475861 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.051879D-01 + MO Center= 2.1D-15, 2.8D-15, 2.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.449501 1 P dxy 14 -0.527585 1 P dxx + 17 0.320916 1 P dyy 19 0.206669 1 P dzz + 16 0.204259 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 7.051879D-01 + MO Center= 4.7D-15, 3.3D-15, 7.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.922058 1 P dxy 14 0.816376 1 P dxx + 17 -0.594840 1 P dyy 19 -0.221536 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 7.051879D-01 + MO Center= 5.1D-16, 2.3D-15, 3.8D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.949547 1 P dzz 17 -0.736003 1 P dyy + 14 -0.213544 1 P dxx + + Vector 17 Occ=0.000000D+00 E= 7.051879D-01 + MO Center= 2.7D-15, -8.5D-16, 2.2D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.655787 1 P dxz 18 -0.447102 1 P dyz + 15 -0.167918 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.051879D-01 + MO Center= 1.2D-15, 3.7D-15, 3.0D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.667512 1 P dyz 16 0.455054 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.354170D+00 + MO Center= -5.6D-18, 3.4D-17, 1.5D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.897890 1 P s 14 2.589189 1 P dxx + 17 2.589189 1 P dyy 19 2.589189 1 P dzz + 2 0.631936 1 P s 1 0.204229 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.804056D+01 + MO Center= -8.1D-19, -1.6D-18, 4.2D-20, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996757 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.840638D+00 + MO Center= -1.9D-16, -1.4D-16, -1.6D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044048 1 P s 1 0.298580 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.947038D+00 + MO Center= 8.8D-17, 1.4D-16, 1.3D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.674837 1 P py 5 0.531536 1 P px + 7 0.506005 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.947038D+00 + MO Center= 1.9D-17, 1.6D-17, 9.8D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.842554 1 P px 6 -0.452702 1 P py + 7 -0.281318 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.947038D+00 + MO Center= -1.4D-17, -2.2D-17, 3.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.811662 1 P pz 6 -0.577609 1 P py + + Vector 6 Occ=1.000000D+00 E=-4.821729D-01 + MO Center= 1.6D-14, 1.6D-14, 1.6D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.595712 1 P s 4 -0.478621 1 P s + 2 0.354687 1 P s + + Vector 7 Occ=0.000000D+00 E=-2.381397D-02 + MO Center= -5.7D-15, -8.9D-15, -2.5D-14, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.535014 1 P pz 10 0.493869 1 P pz + 12 -0.206021 1 P py 7 -0.192363 1 P pz + 9 0.190178 1 P py + + Vector 8 Occ=0.000000D+00 E=-2.381397D-02 + MO Center= 2.2D-15, -7.9D-15, 4.4D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.552772 1 P py 9 0.510263 1 P py + 6 -0.198748 1 P py 13 0.197224 1 P pz + 10 -0.182057 1 P pz + + Vector 9 Occ=0.000000D+00 E=-2.381397D-02 + MO Center= -1.2D-14, 8.1D-16, 4.5D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 -0.570152 1 P px 8 0.526306 1 P px + 5 -0.204997 1 P px 13 0.151423 1 P pz + + Vector 10 Occ=0.000000D+00 E= 3.362932D-01 + MO Center= -1.9D-15, 8.6D-16, 1.4D-14, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.216421 1 P pz 13 1.126067 1 P pz + 7 -0.310918 1 P pz 8 -0.245004 1 P px + 11 -0.226805 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.362932D-01 + MO Center= 1.6D-14, -1.1D-15, 4.1D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.208237 1 P px 11 1.118492 1 P px + 5 -0.308826 1 P px 10 0.242254 1 P pz + 13 0.224260 1 P pz + + Vector 12 Occ=0.000000D+00 E= 3.362932D-01 + MO Center= 2.8D-15, 1.8D-14, 1.6D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.232250 1 P py 12 1.140721 1 P py + 6 -0.314964 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.930991D-01 + MO Center= -1.1D-14, -1.1D-14, -1.3D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.830042 1 P s 3 1.439086 1 P s + 14 -0.167479 1 P dxx 17 -0.167479 1 P dyy + 19 -0.167479 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.496403D-01 + MO Center= -1.7D-16, -1.8D-15, -1.8D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.900205 1 P dzz 17 -0.812406 1 P dyy + 15 -0.185451 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 8.496403D-01 + MO Center= -1.5D-15, -1.4D-15, -4.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.466441 1 P dxy 14 -0.519484 1 P dxx + 19 0.301823 1 P dzz 17 0.217660 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 8.496403D-01 + MO Center= -2.1D-15, -1.3D-15, -7.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.851362 1 P dxy 14 0.844487 1 P dxx + 17 -0.539656 1 P dyy 19 -0.304831 1 P dzz + 16 0.274799 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 8.496403D-01 + MO Center= -1.5D-15, 5.9D-16, -1.6D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.658427 1 P dxz 18 -0.404179 1 P dyz + 15 -0.238751 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.496403D-01 + MO Center= -2.5D-16, -2.3D-15, -2.2D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.678904 1 P dyz 16 0.380327 1 P dxz + 15 -0.182595 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.371890D+00 + MO Center= -4.7D-17, -5.4D-17, -3.2D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.905936 1 P s 14 2.588149 1 P dxx + 17 2.588149 1 P dyy 19 2.588149 1 P dzz + 2 0.632248 1 P s 1 0.204749 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 8 9 7 10 + overlap 1.000 1.000 0.765 0.991 0.757 1.000 0.937 0.816 0.772 0.939 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 16 14 17 18 19 + overlap 0.889 0.902 1.000 0.986 0.973 0.985 0.979 0.984 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7501 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.67E-4 2.69E-4 2.71E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.62E-2 2.70E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.23 0.23 0.24 0.24 0.24 0.24 3.98E-2 0.0 0.0 0.0 +dft:xcrho 42 57 72 9.40E-2 9.72E-2 0.10 9.48E-2 9.72E-2 0.10 1.40E-3 0.0 0.0 0.0 +dft:tabcd 42 57 72 5.60E-2 6.00E-2 6.70E-2 5.90E-2 6.11E-2 6.37E-2 8.85E-4 0.0 0.0 0.0 +dft:ebf 42 57 72 1.90E-2 2.22E-2 2.40E-2 2.31E-2 2.38E-2 2.47E-2 3.44E-4 0.0 0.0 0.0 +dft:excf 42 57 72 1.00E-2 1.22E-2 1.60E-2 1.24E-2 1.28E-2 1.34E-2 1.86E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 8.60E-4 8.61E-4 8.64E-4 6.64E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.70E-5 4.82E-5 5.10E-5 8.50E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.17E-3 1.17E-3 1.18E-3 9.80E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.50E-3 4.00E-3 4.08E-3 4.08E-3 4.08E-3 6.79E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.23 0.23 0.24 0.24 0.24 0.24 3.99E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.00E-3 1.00E-3 2.55E-3 2.63E-3 2.67E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.75E-3 6.00E-3 6.02E-3 6.03E-3 6.04E-3 6.04E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.27 0.27 0.28 0.28 0.28 0.28 0.28 0.0 0.0 0.0 +dft:total 1 1 1 0.28 0.28 0.28 0.29 0.29 0.29 0.29 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.13D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F T T F 0.000000 1.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-HF Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 6.6 + Time prior to 1st pass: 6.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -318.0357849006 -3.18D+02 1.28D-01 2.47D+00 6.6 + 9.53D-02 2.70D+00 + d= 0,ls=0.0,diis 2 -318.0280001545 7.78D-03 1.11D-01 1.09D+00 6.7 + 5.39D-02 8.25D-01 + d= 0,ls=0.0,diis 3 -318.2524925505 -2.24D-01 5.78D-02 2.90D-01 6.7 + 1.99D-02 9.76D-02 + d= 0,ls=0.0,diis 4 -318.4165686081 -1.64D-01 1.25D-02 2.34D-02 6.7 + 4.24D-03 5.32D-03 + d= 0,ls=0.0,diis 5 -318.4282796351 -1.17D-02 1.52D-03 6.62D-04 6.8 + 7.13D-04 7.48D-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -318.4284128710 -1.33D-04 3.38D-04 1.70D-05 6.8 + 1.74D-04 6.87D-06 + d= 0,ls=0.0,diis 7 -318.4284156490 -2.78D-06 2.17D-04 1.94D-06 6.9 + 1.04D-04 5.26D-07 + d= 0,ls=0.0,diis 8 -318.4284153277 3.21D-07 1.70D-04 2.71D-06 6.9 + 1.45D-05 2.33D-07 + d= 0,ls=0.0,diis 9 -318.4284162775 -9.50D-07 4.58D-05 4.04D-07 6.9 + 3.14D-05 1.90D-07 + d= 0,ls=0.0,diis 10 -318.4284165044 -2.27D-07 1.67D-06 3.95D-10 7.0 + 7.71D-07 8.36D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -318.428416504448 + One electron energy = -462.600425720568 + Coulomb energy = 144.114806244645 + Exchange-Corr. energy = 0.057202971476 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999959072 + + Total iterative time = 0.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.068892D+01 + MO Center= 1.4D-18, -4.6D-18, -5.2D-18, r^2= 4.2D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.991688 1 P s + + Vector 2 Occ=1.000000D+00 E=-4.776587D+00 + MO Center= 7.0D-16, 6.0D-16, 7.8D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.977284 1 P s 3 -0.415972 1 P s + 1 0.286265 1 P s + + Vector 3 Occ=1.000000D+00 E=-3.232976D+00 + MO Center= 9.5D-17, 2.5D-17, 7.4D-17, r^2= 9.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.761480 1 P py 5 -0.562893 1 P px + 7 -0.195294 1 P pz + + Vector 4 Occ=1.000000D+00 E=-3.232976D+00 + MO Center= 8.1D-17, 4.1D-17, 5.6D-17, r^2= 9.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.743024 1 P pz 5 -0.573090 1 P px + 6 -0.233073 1 P py + + Vector 5 Occ=1.000000D+00 E=-3.232976D+00 + MO Center= -5.0D-16, -4.4D-16, -5.9D-16, r^2= 9.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.587039 1 P pz 6 0.548330 1 P py + 5 0.538107 1 P px + + Vector 6 Occ=1.000000D+00 E=-1.457167D-01 + MO Center= 2.7D-14, 2.7D-14, 2.6D-14, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.545632 1 P s 2 -0.384498 1 P s + 3 -0.304378 1 P s + + Vector 7 Occ=1.000000D+00 E= 6.023625D-02 + MO Center= 2.3D-15, 2.6D-15, 4.4D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.535185 1 P pz 11 -0.356204 1 P px + 10 -0.347915 1 P pz 8 0.231562 1 P px + 12 -0.221927 1 P py 7 0.176718 1 P pz + + Vector 8 Occ=1.000000D+00 E= 6.023625D-02 + MO Center= 6.9D-15, -3.0D-15, 3.1D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.577825 1 P py 9 -0.375635 1 P py + 11 -0.358711 1 P px 8 0.233192 1 P px + 6 0.190798 1 P py + + Vector 9 Occ=1.000000D+00 E= 6.023625D-02 + MO Center= -2.3D-14, -1.3D-14, -2.1D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.454974 1 P px 13 0.419681 1 P pz + 8 -0.295771 1 P px 12 0.281821 1 P py + 10 -0.272828 1 P pz 9 -0.183207 1 P py + 5 0.150232 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.445144D-01 + MO Center= -4.6D-13, 1.7D-12, 2.1D-12, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.986291 1 P pz 13 0.847448 1 P pz + 9 0.780841 1 P py 12 0.670920 1 P py + 7 -0.303451 1 P pz 6 -0.240241 1 P py + 8 -0.217965 1 P px 11 -0.187281 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.445144D-01 + MO Center= 4.6D-13, 1.1D-12, -7.2D-13, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.986893 1 P py 12 0.847966 1 P py + 10 -0.686236 1 P pz 13 -0.589632 1 P pz + 8 0.430248 1 P px 11 0.369680 1 P px + 6 -0.303637 1 P py 7 0.211134 1 P pz + + Vector 12 Occ=0.000000D+00 E= 3.445144D-01 + MO Center= 2.4D-12, -4.3D-13, 8.7D-13, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.182104 1 P px 11 1.015696 1 P px + 10 0.431627 1 P pz 13 0.370866 1 P pz + 5 -0.363697 1 P px 9 -0.215220 1 P py + 12 -0.184923 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.464870D-01 + MO Center= -2.4D-12, -2.3D-12, -2.2D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.808638 1 P s 3 1.142901 1 P s + 14 -0.303925 1 P dxx 17 -0.303925 1 P dyy + 19 -0.303925 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 6.797997D-01 + MO Center= -6.7D-15, -7.6D-15, 3.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.910188 1 P dyy 14 -0.811923 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 6.797997D-01 + MO Center= -7.0D-15, -3.6D-18, 1.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.414896 1 P dxy 16 -0.995584 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.797997D-01 + MO Center= -5.2D-15, -5.0D-15, -8.7D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.865227 1 P dzz 16 -0.674273 1 P dxz + 14 -0.521158 1 P dxx 15 -0.515626 1 P dxy + 17 -0.344070 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 6.797997D-01 + MO Center= -3.2D-15, -1.9D-15, -9.0D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.228275 1 P dxz 15 0.829009 1 P dxy + 19 0.487110 1 P dzz 18 -0.302052 1 P dyz + 14 -0.259535 1 P dxx 17 -0.227575 1 P dyy + + Vector 18 Occ=0.000000D+00 E= 6.797997D-01 + MO Center= -1.9D-15, -8.8D-15, -8.2D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.703729 1 P dyz 15 0.211983 1 P dxy + 16 0.200604 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.361571D+00 + MO Center= -5.5D-17, -6.8D-17, -7.3D-17, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.977657 1 P s 14 2.570056 1 P dxx + 17 2.570056 1 P dyy 19 2.570056 1 P dzz + 2 0.713773 1 P s 1 0.238005 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.068784D+01 + MO Center= 1.6D-19, 3.9D-19, -2.0D-19, r^2= 4.2D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.991711 1 P s + + Vector 2 Occ=1.000000D+00 E=-4.780364D+00 + MO Center= 5.9D-16, 6.5D-16, 6.2D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.978062 1 P s 3 -0.406763 1 P s + 1 0.286560 1 P s + + Vector 3 Occ=1.000000D+00 E=-3.238399D+00 + MO Center= 1.6D-16, -2.0D-17, -2.9D-17, r^2= 9.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.668100 1 P px 6 -0.651000 1 P py + 7 -0.254428 1 P pz + + Vector 4 Occ=1.000000D+00 E=-3.238399D+00 + MO Center= -7.0D-16, -4.8D-16, -3.1D-16, r^2= 9.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.689756 1 P px 6 0.557168 1 P py + 7 0.385607 1 P pz + + Vector 5 Occ=1.000000D+00 E=-3.238399D+00 + MO Center= 6.1D-17, 1.1D-16, -8.6D-17, r^2= 9.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.849391 1 P pz 6 -0.447945 1 P py + + Vector 6 Occ=1.000000D+00 E=-2.139136D-01 + MO Center= 3.9D-14, 3.8D-14, 3.8D-14, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.655784 1 P s 2 -0.375380 1 P s + 3 -0.193002 1 P s + + Vector 7 Occ=0.000000D+00 E= 5.923050D-03 + MO Center= -3.6D-14, -1.8D-14, 3.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.592327 1 P px 8 -0.393445 1 P px + 12 0.322627 1 P py 9 -0.214300 1 P py + 5 0.199971 1 P px + + Vector 8 Occ=0.000000D+00 E= 5.923050D-03 + MO Center= 1.1D-14, -1.4D-14, -2.8D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.578434 1 P pz 10 -0.384217 1 P pz + 12 0.313127 1 P py 9 -0.207990 1 P py + 7 0.195281 1 P pz 11 -0.150724 1 P px + + Vector 9 Occ=0.000000D+00 E= 5.923050D-03 + MO Center= -3.6D-17, 7.3D-15, -7.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.503205 1 P py 13 -0.346921 1 P pz + 9 -0.334247 1 P py 11 -0.285977 1 P px + 10 0.230437 1 P pz 8 0.189956 1 P px + 6 0.169883 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.612363D-01 + MO Center= -4.7D-16, 7.5D-15, -2.9D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.039327 1 P py 12 0.897209 1 P py + 10 -0.695459 1 P pz 13 -0.600361 1 P pz + 6 -0.318713 1 P py 8 -0.246583 1 P px + 7 0.213265 1 P pz 11 -0.212865 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.612363D-01 + MO Center= 9.9D-14, 2.0D-14, -5.2D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.248999 1 P px 11 1.078210 1 P px + 5 -0.383009 1 P px 9 0.239920 1 P py + 12 0.207113 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.612363D-01 + MO Center= -4.2D-15, 6.3D-14, 9.5D-14, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.064846 1 P pz 13 0.919239 1 P pz + 9 0.697786 1 P py 12 0.602370 1 P py + 7 -0.326538 1 P pz 6 -0.213978 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.842956D-01 + MO Center= -9.4D-14, -9.1D-14, -8.7D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.772640 1 P s 3 1.218563 1 P s + 14 -0.284496 1 P dxx 17 -0.284496 1 P dyy + 19 -0.284496 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 7.287574D-01 + MO Center= -4.3D-15, -2.4D-15, -4.7D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.920953 1 P dzz 14 -0.645502 1 P dxx + 15 -0.496281 1 P dxy 17 -0.275450 1 P dyy + 18 0.210893 1 P dyz 16 0.166822 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 7.287574D-01 + MO Center= -3.9D-15, -3.0D-15, 1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.812200 1 P dxy 17 0.768235 1 P dyy + 14 -0.737506 1 P dxx 16 -0.209140 1 P dxz + 18 -0.162794 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 7.287574D-01 + MO Center= -3.4D-16, -2.8D-15, -7.3D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.328118 1 P dxy 17 -0.572466 1 P dyy + 18 -0.437632 1 P dyz 19 0.383288 1 P dzz + 14 0.189178 1 P dxx 16 -0.154116 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 7.287574D-01 + MO Center= -3.2D-16, 6.8D-16, -4.0D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.296573 1 P dxz 18 -1.133596 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 7.287574D-01 + MO Center= -4.6D-15, -4.7D-15, -5.2D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.205181 1 P dyz 16 1.106154 1 P dxz + 15 0.560680 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.418670D+00 + MO Center= -1.1D-16, -1.2D-16, -1.1D-16, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.967973 1 P s 14 2.572510 1 P dxx + 17 2.572510 1 P dyy 19 2.572510 1 P dzz + 2 0.713977 1 P s 1 0.237231 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 8 9 7 12 + overlap 1.000 1.000 0.879 0.856 0.966 0.998 0.640 0.856 0.767 0.989 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 11 13 15 16 14 17 18 19 + overlap 0.858 0.853 0.998 0.863 0.683 0.870 0.597 0.795 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7538 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 10 10 10 0.0 0.0 0.0 4.46E-4 4.50E-4 4.53E-4 4.53E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 10 10 10 0.40 0.40 0.41 0.41 0.41 0.41 4.08E-2 0.0 0.0 0.0 +dft:xcrho 80 95 110 0.16 0.16 0.17 0.16 0.16 0.17 1.51E-3 0.0 0.0 0.0 +dft:tabcd 80 95 110 9.70E-2 0.10 0.11 9.85E-2 0.10 0.10 9.52E-4 0.0 0.0 0.0 +dft:ebf 80 95 110 4.00E-2 4.07E-2 4.10E-2 3.90E-2 3.99E-2 4.14E-2 3.76E-4 0.0 0.0 0.0 +dft:excf 80 95 110 3.40E-2 3.50E-2 3.60E-2 3.53E-2 3.66E-2 3.78E-2 3.44E-4 0.0 0.0 0.0 +dft:diag 21 21 21 0.0 0.0 0.0 1.36E-3 1.36E-3 1.36E-3 6.47E-5 0.0 0.0 0.0 +dft:vcoul 10 10 10 0.0 0.0 0.0 7.25E-5 7.64E-5 8.20E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 20 20 20 9.99E-4 1.00E-3 1.00E-3 1.96E-3 1.96E-3 1.96E-3 9.81E-5 0.0 0.0 0.0 +dft:diis 10 10 10 6.00E-3 6.50E-3 7.00E-3 6.83E-3 6.83E-3 6.84E-3 6.84E-4 0.0 0.0 0.0 +dft:fockb 10 10 10 0.40 0.40 0.41 0.41 0.41 0.41 4.09E-2 0.0 0.0 0.0 +dft:dgemm 151 151 151 3.00E-3 3.00E-3 3.00E-3 4.26E-3 4.38E-3 4.43E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.25E-3 6.00E-3 6.22E-3 6.23E-3 6.24E-3 6.24E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.44 0.45 0.45 0.46 0.46 0.46 0.46 0.0 0.0 0.0 +dft:total 1 1 1 0.45 0.45 0.46 0.47 0.47 0.47 0.47 0.0 0.0 0.0 + + The average no. of pstat calls per process was 6.26D+02 + with a timing overhead of 3.13D-04s + + + Task times cpu: 0.5s wall: 0.5s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.522300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F T T F 0.000000 1.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 7.0 + Time prior to 1st pass: 7.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.8472261898 -3.41D+02 1.85D-02 6.70D-02 7.1 + 9.13D-03 5.50D-02 + d= 0,ls=0.0,diis 2 -340.8626412803 -1.54D-02 4.58D-03 1.26D-03 7.1 + 5.15D-03 1.51D-03 + d= 0,ls=0.0,diis 3 -340.8636671223 -1.03D-03 1.38D-03 1.78D-04 7.2 + 6.76D-04 8.50D-05 + d= 0,ls=0.0,diis 4 -340.8637673437 -1.00D-04 1.32D-04 6.28D-07 7.2 + 2.61D-04 3.31D-06 + d= 0,ls=0.0,diis 5 -340.8637698868 -2.54D-06 6.70D-06 9.86D-10 7.2 + 2.36D-05 2.36D-08 + d= 0,ls=0.0,diis 6 -340.8637699037 -1.68D-08 1.45D-06 1.18D-10 7.3 + 1.53D-07 3.08D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -340.863769903668 + One electron energy = -471.032904693066 + Coulomb energy = 152.905714511857 + Exchange-Corr. energy = -22.736579722459 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999988050 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.806204D+01 + MO Center= -3.3D-18, 4.0D-19, -1.3D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996403 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.791712D+00 + MO Center= 2.6D-17, 4.6D-17, -3.9D-19, r^2= 9.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.037351 1 P s 1 0.297048 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.984361D+00 + MO Center= -7.5D-18, 4.1D-18, 1.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.780133 1 P pz 6 -0.506042 1 P py + 5 -0.357150 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.984361D+00 + MO Center= 6.0D-17, 5.9D-18, 1.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.835445 1 P px 6 -0.541572 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.984361D+00 + MO Center= 4.4D-17, -1.7D-17, 3.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.665479 1 P py 7 0.618597 1 P pz + 5 0.408309 1 P px + + Vector 6 Occ=1.000000D+00 E=-6.522652D-01 + MO Center= -2.8D-15, -2.8D-15, -2.7D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.618882 1 P s 4 -0.450866 1 P s + 2 0.364035 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.955932D-01 + MO Center= 1.9D-16, -9.6D-16, 1.6D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.732840 1 P pz 13 -0.357177 1 P pz + 7 -0.258007 1 P pz 9 -0.164111 1 P py + + Vector 8 Occ=1.000000D+00 E=-2.955932D-01 + MO Center= 2.2D-15, 1.6D-15, -8.3D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.610605 1 P px 9 0.454716 1 P py + 11 -0.297601 1 P px 12 -0.221623 1 P py + 5 -0.214972 1 P px 6 -0.160089 1 P py + + Vector 9 Occ=1.000000D+00 E=-2.955932D-01 + MO Center= -1.2D-15, 3.3D-16, -1.8D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.588142 1 P py 8 -0.437205 1 P px + 12 -0.286653 1 P py 11 0.213088 1 P px + 6 -0.207064 1 P py 10 0.206279 1 P pz + 5 0.153924 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.567484D-01 + MO Center= -2.6D-16, 8.2D-16, -1.3D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.233765 1 P pz 10 1.118187 1 P pz + 7 -0.274049 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.567484D-01 + MO Center= 2.3D-15, -1.2D-14, -8.9D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.209578 1 P py 9 1.096266 1 P py + 6 -0.268677 1 P py 11 -0.244182 1 P px + 8 -0.221307 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.567484D-01 + MO Center= -6.2D-15, -1.5D-15, -9.8D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.212543 1 P px 8 1.098953 1 P px + 5 -0.269336 1 P px 12 0.243168 1 P py + 9 0.220388 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.887115D-01 + MO Center= 3.4D-15, 1.1D-14, 1.3D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837126 1 P s 3 1.483194 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.798150D-01 + MO Center= -5.5D-17, 5.6D-16, 7.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.900448 1 P dzz 17 -0.812090 1 P dyy + 18 -0.187810 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 6.798150D-01 + MO Center= 9.2D-16, 2.4D-16, -1.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.982781 1 P dxx 17 -0.576858 1 P dyy + 19 -0.405923 1 P dzz 18 0.172366 1 P dyz + 16 0.150923 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.798150D-01 + MO Center= 6.9D-16, 1.4D-15, -2.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.706178 1 P dxy 18 -0.219427 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.798150D-01 + MO Center= 1.6D-15, -1.6D-16, 3.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.713977 1 P dxz 18 -0.163261 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 6.798150D-01 + MO Center= 1.4D-16, 7.9D-16, 7.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.691217 1 P dyz 15 0.225178 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.301273D+00 + MO Center= 4.4D-17, 8.8D-18, 3.4D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.892754 1 P s 14 2.589615 1 P dxx + 17 2.589615 1 P dyy 19 2.589615 1 P dzz + 2 0.637441 1 P s 1 0.206161 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.804300D+01 + MO Center= -5.6D-18, 6.7D-20, 2.9D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996462 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.770512D+00 + MO Center= -2.8D-17, -5.1D-17, -2.9D-17, r^2= 9.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.038453 1 P s 1 0.297290 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.953301D+00 + MO Center= -2.1D-17, -4.9D-17, 7.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.775400 1 P py 7 0.586712 1 P pz + 5 0.215556 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.953301D+00 + MO Center= 1.0D-17, -1.0D-17, 7.2D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.893887 1 P px 6 -0.394532 1 P py + 7 0.193004 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.953301D+00 + MO Center= 1.1D-18, 2.7D-17, -2.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.781318 1 P pz 6 -0.484809 1 P py + 5 -0.382677 1 P px + + Vector 6 Occ=1.000000D+00 E=-4.977779D-01 + MO Center= 3.0D-15, 3.2D-15, 3.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.656348 1 P s 4 -0.480768 1 P s + 2 0.368172 1 P s + + Vector 7 Occ=0.000000D+00 E=-3.078495D-02 + MO Center= 4.3D-16, -8.5D-17, -3.3D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.588328 1 P pz 13 -0.543030 1 P pz + 7 -0.224873 1 P pz + + Vector 8 Occ=0.000000D+00 E=-3.078495D-02 + MO Center= 1.4D-16, -2.9D-15, 2.4D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.588731 1 P py 12 -0.543402 1 P py + 6 -0.225027 1 P py + + Vector 9 Occ=0.000000D+00 E=-3.078495D-02 + MO Center= -3.5D-15, 1.2D-16, 4.5D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.590200 1 P px 11 -0.544758 1 P px + 5 -0.225589 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.588066D-01 + MO Center= 3.3D-16, 4.1D-16, 1.2D-14, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.219222 1 P pz 13 1.170296 1 P pz + 7 -0.310692 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.588066D-01 + MO Center= 1.5D-15, 1.8D-14, 3.4D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.216866 1 P py 12 1.168034 1 P py + 6 -0.310092 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.588066D-01 + MO Center= 1.8D-14, -7.4D-16, 1.2D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.216892 1 P px 11 1.168059 1 P px + 5 -0.310099 1 P px + + Vector 13 Occ=0.000000D+00 E= 4.014620D-01 + MO Center= -1.8D-14, -1.6D-14, -1.1D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.829526 1 P s 3 1.514670 1 P s + + Vector 14 Occ=0.000000D+00 E= 8.770723D-01 + MO Center= -1.7D-17, -6.7D-16, -5.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.878685 1 P dyy 19 -0.845870 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 8.770723D-01 + MO Center= -2.9D-16, -4.1D-16, -4.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.935873 1 P dxx 19 -0.510456 1 P dzz + 15 0.451120 1 P dxy 17 -0.425417 1 P dyy + 18 -0.399544 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 8.770723D-01 + MO Center= -3.7D-16, -6.7D-16, 3.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.486167 1 P dxy 18 -0.589023 1 P dyz + 16 -0.377208 1 P dxz 14 -0.317121 1 P dxx + 17 0.168271 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 8.770723D-01 + MO Center= -1.9D-16, 8.7D-18, -3.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.651799 1 P dxz 18 -0.447719 1 P dyz + 15 0.165570 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.770723D-01 + MO Center= -4.0D-16, -1.1D-15, -3.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.506846 1 P dyz 15 0.748479 1 P dxy + 16 0.356496 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.460478D+00 + MO Center= 6.7D-17, 2.8D-17, 3.4D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.880685 1 P s 14 2.590085 1 P dxx + 17 2.590085 1 P dyy 19 2.590085 1 P dzz + 2 0.632557 1 P s 1 0.204625 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 9 8 10 + overlap 1.000 1.000 0.999 0.974 0.975 1.000 0.920 0.815 0.757 0.987 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.953 0.956 1.000 0.990 0.916 0.925 0.984 0.916 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7504 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.69E-4 2.71E-4 2.73E-4 4.55E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.50E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.24 0.24 0.25 0.25 0.25 0.25 4.09E-2 0.0 0.0 0.0 +dft:xcrho 48 57 72 9.30E-2 9.52E-2 9.80E-2 9.52E-2 9.68E-2 0.10 1.40E-3 0.0 0.0 0.0 +dft:tabcd 48 57 72 5.80E-2 6.10E-2 6.40E-2 5.92E-2 6.09E-2 6.35E-2 8.83E-4 0.0 0.0 0.0 +dft:ebf 48 57 72 2.20E-2 2.30E-2 2.50E-2 2.34E-2 2.39E-2 2.50E-2 3.47E-4 0.0 0.0 0.0 +dft:excf 48 57 72 1.90E-2 2.00E-2 2.10E-2 1.87E-2 1.97E-2 2.03E-2 2.82E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 8.51E-4 8.53E-4 8.54E-4 6.57E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.46E-5 4.67E-5 5.01E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.17E-3 1.17E-3 1.17E-3 9.79E-5 0.0 0.0 0.0 +dft:diis 6 6 6 1.00E-3 2.25E-3 3.00E-3 4.06E-3 4.06E-3 4.06E-3 6.77E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.24 0.24 0.25 0.25 0.25 0.25 4.10E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.75E-3 3.00E-3 2.58E-3 2.65E-3 2.68E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.75E-3 6.00E-3 5.75E-3 5.77E-3 5.77E-3 5.77E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.27 0.28 0.28 0.29 0.29 0.29 0.29 0.0 0.0 0.0 +dft:total 1 1 1 0.28 0.29 0.29 0.30 0.30 0.30 0.30 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.51D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.567900 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F T T F 0.000000 1.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.568 + M08-SO gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 7.3 + Time prior to 1st pass: 7.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.8310496282 -3.41D+02 1.88D-02 6.96D-02 7.4 + 1.52D-02 7.20D-02 + d= 0,ls=0.0,diis 2 -340.8475048534 -1.65D-02 5.78D-03 1.97D-03 7.4 + 6.53D-03 2.02D-03 + d= 0,ls=0.0,diis 3 -340.8489272777 -1.42D-03 1.63D-03 2.69D-04 7.5 + 1.19D-03 1.72D-04 + d= 0,ls=0.0,diis 4 -340.8490830648 -1.56D-04 9.22D-05 4.81D-07 7.5 + 1.57D-04 1.34D-06 + d= 0,ls=0.0,diis 5 -340.8490841096 -1.04D-06 9.35D-06 2.44D-09 7.5 + 1.42D-05 8.18D-09 + d= 0,ls=0.0,diis 6 -340.8490841175 -7.89D-09 2.33D-07 7.43D-12 7.6 + 5.24D-07 1.90D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -340.849084117490 + One electron energy = -471.033035816902 + Coulomb energy = 152.903863695253 + Exchange-Corr. energy = -22.719911995841 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999987490 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.805932D+01 + MO Center= -2.6D-18, 8.9D-19, 1.1D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996545 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.767001D+00 + MO Center= -1.2D-17, 6.3D-17, 8.0D-17, r^2= 9.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.036265 1 P s 1 0.296349 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.971354D+00 + MO Center= 2.8D-17, -5.2D-17, 4.4D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.755701 1 P px 6 -0.648565 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.971354D+00 + MO Center= 3.0D-17, -7.1D-18, -2.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.768867 1 P pz 6 -0.486939 1 P py + 5 -0.404509 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.971354D+00 + MO Center= -2.1D-17, -5.6D-18, -1.5D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.632901 1 P pz 6 0.578055 1 P py + 5 0.507132 1 P px + + Vector 6 Occ=1.000000D+00 E=-6.446754D-01 + MO Center= -8.8D-16, -8.7D-16, -4.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.634126 1 P s 4 -0.438592 1 P s + 2 0.365392 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.905170D-01 + MO Center= 7.5D-17, -2.6D-16, -6.2D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.668714 1 P px 10 -0.336979 1 P pz + 11 -0.336211 1 P px 5 -0.236261 1 P px + 13 0.169424 1 P pz + + Vector 8 Occ=1.000000D+00 E=-2.905170D-01 + MO Center= -3.7D-18, -5.6D-16, 2.0D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.625621 1 P pz 9 -0.320356 1 P py + 13 -0.314546 1 P pz 8 0.272952 1 P px + 7 -0.221036 1 P pz 12 0.161066 1 P py + + Vector 9 Occ=1.000000D+00 E=-2.905170D-01 + MO Center= 5.8D-17, 3.5D-16, 5.5D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.676834 1 P py 12 -0.340294 1 P py + 10 0.252143 1 P pz 6 -0.239130 1 P py + 8 0.216453 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.478250D-01 + MO Center= 1.5D-15, -6.9D-16, 2.6D-16, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.194315 1 P px 8 1.089335 1 P px + 5 -0.267954 1 P px 12 -0.262179 1 P py + 9 -0.239133 1 P py 13 0.169591 1 P pz + 10 0.154684 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.478250D-01 + MO Center= 3.8D-16, 1.3D-15, 2.0D-16, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.205705 1 P py 9 1.099724 1 P py + 6 -0.270510 1 P py 11 0.254017 1 P px + 8 0.231689 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.478250D-01 + MO Center= -6.9D-16, -2.1D-16, 4.0D-15, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.220446 1 P pz 10 1.113169 1 P pz + 7 -0.273817 1 P pz 11 -0.181588 1 P px + 8 -0.165627 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.779623D-01 + MO Center= -1.1D-15, -1.1D-15, -4.1D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.840093 1 P s 3 1.461397 1 P s + 14 -0.151553 1 P dxx 17 -0.151553 1 P dyy + 19 -0.151553 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 6.704101D-01 + MO Center= 4.5D-16, 3.5D-16, 6.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.989217 1 P dxx 19 -0.536413 1 P dzz + 17 -0.452804 1 P dyy 16 0.230988 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 6.704101D-01 + MO Center= 3.6D-17, 3.0D-16, -1.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.882219 1 P dyy 19 -0.835665 1 P dzz + 15 0.199448 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 6.704101D-01 + MO Center= 6.0D-16, 1.1D-16, -5.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.585863 1 P dxz 15 -0.589766 1 P dxy + 18 -0.279462 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.704101D-01 + MO Center= 4.1D-16, 1.1D-15, 4.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.614292 1 P dxy 16 0.597641 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 6.704101D-01 + MO Center= 4.9D-17, 3.6D-16, 7.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.707594 1 P dyz 16 0.271963 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.179295D+00 + MO Center= -2.7D-17, 3.4D-18, -1.4D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.896567 1 P s 14 2.589189 1 P dxx + 17 2.589189 1 P dyy 19 2.589189 1 P dzz + 2 0.638756 1 P s 1 0.206584 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.804550D+01 + MO Center= -1.9D-18, -1.9D-20, 5.7D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996586 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.746978D+00 + MO Center= 2.1D-18, 4.6D-18, 5.9D-18, r^2= 9.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.037515 1 P s 1 0.296667 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.942619D+00 + MO Center= 4.5D-18, -3.2D-17, -4.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.928500 1 P py 5 -0.331547 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.942619D+00 + MO Center= -1.3D-17, 2.6D-17, -5.7D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.914779 1 P px 6 0.352232 1 P py + 7 0.173128 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.942619D+00 + MO Center= 4.9D-18, -1.4D-17, -5.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.970599 1 P pz 5 -0.210041 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.045709D-01 + MO Center= 2.1D-15, 2.1D-15, 2.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.725523 1 P s 4 -0.454616 1 P s + 2 0.375037 1 P s + + Vector 7 Occ=0.000000D+00 E=-2.956128D-02 + MO Center= 5.6D-16, -1.9D-15, -6.1D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.531759 1 P py 12 -0.518080 1 P py + 10 0.210797 1 P pz 6 -0.205709 1 P py + 13 -0.205375 1 P pz + + Vector 8 Occ=0.000000D+00 E=-2.956128D-02 + MO Center= -8.3D-16, 9.0D-16, -1.8D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.489935 1 P pz 13 -0.477332 1 P pz + 8 0.254312 1 P px 11 -0.247770 1 P px + 7 -0.189530 1 P pz 9 -0.163308 1 P py + 12 0.159107 1 P py + + Vector 9 Occ=0.000000D+00 E=-2.956128D-02 + MO Center= -1.1D-15, -1.4D-16, 9.0D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.512375 1 P px 11 -0.499195 1 P px + 10 -0.216584 1 P pz 13 0.211013 1 P pz + 5 -0.198211 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.354849D-01 + MO Center= 6.8D-15, 1.1D-15, 3.5D-14, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.206439 1 P pz 13 1.143966 1 P pz + 7 -0.309619 1 P pz 8 0.220784 1 P px + 11 0.209351 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.354849D-01 + MO Center= -1.4D-15, 2.1D-15, 5.9D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.884294 1 P py 8 0.839399 1 P px + 12 -0.838502 1 P py 11 0.795932 1 P px + 6 0.226944 1 P py 5 -0.215422 1 P px + + Vector 12 Occ=0.000000D+00 E= 3.354849D-01 + MO Center= 2.0D-14, 2.0D-14, -3.6D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.866909 1 P px 9 0.849863 1 P py + 11 0.822017 1 P px 12 0.805854 1 P py + 5 -0.222482 1 P px 6 -0.218107 1 P py + 10 -0.176267 1 P pz 13 -0.167139 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.703305D-01 + MO Center= -2.5D-14, -2.2D-14, -3.1D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.836140 1 P s 3 1.551014 1 P s + + Vector 14 Occ=0.000000D+00 E= 8.440914D-01 + MO Center= -2.0D-17, -9.6D-16, -1.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.937302 1 P dyy 19 -0.756614 1 P dzz + 14 -0.180688 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 8.440914D-01 + MO Center= -9.0D-16, -2.7D-17, -6.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.983207 1 P dxx 19 -0.647350 1 P dzz + 17 -0.335857 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 8.440914D-01 + MO Center= -4.3D-16, 2.4D-16, -6.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.551833 1 P dxz 18 -0.724475 1 P dyz + 15 -0.252103 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 8.440914D-01 + MO Center= -1.9D-16, -7.5D-16, 3.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.678926 1 P dxy 18 -0.415913 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 8.440914D-01 + MO Center= -4.9D-16, -8.2D-16, -9.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.512084 1 P dyz 16 0.755906 1 P dxz + 15 0.334943 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.406076D+00 + MO Center= 6.9D-17, 6.1D-17, 1.2D-16, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.863058 1 P s 14 2.590857 1 P dxx + 17 2.590857 1 P dyy 19 2.590857 1 P dzz + 2 0.629994 1 P s 1 0.203370 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 8 7 11 + overlap 1.000 1.000 0.858 0.805 0.784 1.000 0.917 0.975 0.909 0.791 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 10 13 15 14 16 17 18 19 + overlap 0.804 0.934 1.000 0.979 0.980 0.933 0.924 0.917 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7504 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.77E-4 2.80E-4 2.82E-4 4.70E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.55E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.23 0.24 0.24 0.24 0.24 0.24 4.05E-2 0.0 0.0 0.0 +dft:xcrho 36 57 78 9.50E-2 9.57E-2 9.60E-2 9.55E-2 9.67E-2 9.89E-2 1.27E-3 0.0 0.0 0.0 +dft:tabcd 36 57 78 5.40E-2 5.97E-2 6.40E-2 6.00E-2 6.10E-2 6.28E-2 8.05E-4 0.0 0.0 0.0 +dft:ebf 36 57 78 2.30E-2 2.37E-2 2.50E-2 2.35E-2 2.38E-2 2.48E-2 3.18E-4 0.0 0.0 0.0 +dft:excf 36 57 78 1.80E-2 2.02E-2 2.20E-2 1.88E-2 1.96E-2 2.08E-2 2.66E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.40E-4 8.43E-4 8.46E-4 6.51E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.72E-5 4.80E-5 5.03E-5 8.38E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.18E-3 1.18E-3 1.18E-3 9.82E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 4.06E-3 4.06E-3 4.06E-3 6.77E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.23 0.24 0.24 0.24 0.24 0.24 4.06E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.00E-3 1.00E-3 2.56E-3 2.64E-3 2.67E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.75E-3 6.00E-3 6.01E-3 6.02E-3 6.03E-3 6.03E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.27 0.28 0.28 0.29 0.29 0.29 0.29 0.0 0.0 0.0 +dft:total 1 1 1 0.28 0.28 0.29 0.29 0.29 0.29 0.29 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.89D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F T T F 0.000000 1.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M11-L gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 7.6 + Time prior to 1st pass: 7.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2020876831 -3.41D+02 3.57D-02 1.02D-01 7.7 + 2.92D-02 1.08D-01 + d= 0,ls=0.0,diis 2 -341.2123680549 -1.03D-02 2.25D-02 1.72D-02 7.7 + 1.20D-02 7.62D-03 + d= 0,ls=0.0,diis 3 -341.2210481962 -8.68D-03 8.01D-03 5.70D-03 7.8 + 3.85D-03 2.24D-03 + d= 0,ls=0.0,diis 4 -341.2245358653 -3.49D-03 3.95D-04 5.47D-06 7.8 + 8.47D-05 6.70D-07 + d= 0,ls=0.0,diis 5 -341.2245385488 -2.68D-06 1.02D-04 8.47D-07 7.8 + 3.33D-05 1.84D-07 + d= 0,ls=0.0,diis 6 -341.2245391583 -6.09D-07 3.76D-06 6.98D-10 7.9 + 2.30D-06 3.92D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.224539158251 + One electron energy = -471.430074114264 + Coulomb energy = 153.379364459282 + Exchange-Corr. energy = -23.173829503269 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999986193 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.747687D+01 + MO Center= -1.1D-18, 3.9D-18, 3.0D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998405 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.824947D+00 + MO Center= 2.5D-16, 2.1D-16, 1.8D-16, r^2= 8.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.058921 1 P s 1 0.299862 1 P s + 3 0.160298 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.679566D+00 + MO Center= -5.1D-17, 6.3D-17, -5.3D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.706015 1 P px 6 -0.682158 1 P py + 7 0.157384 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.679566D+00 + MO Center= -2.7D-16, -1.0D-16, 2.3D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.706368 1 P py 5 0.696782 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.679566D+00 + MO Center= 1.5D-17, -1.5D-17, -1.8D-16, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.979639 1 P pz 6 0.155792 1 P py + + Vector 6 Occ=1.000000D+00 E=-5.355718D-01 + MO Center= 5.9D-15, 5.8D-15, 6.2D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.778714 1 P s 2 0.353925 1 P s + 4 -0.333630 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.088374D-01 + MO Center= 3.0D-15, -2.0D-15, -2.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.554883 1 P pz 9 0.445967 1 P py + 13 -0.298935 1 P pz 12 -0.240258 1 P py + 7 -0.199599 1 P pz 8 -0.191997 1 P px + 6 -0.160420 1 P py + + Vector 8 Occ=1.000000D+00 E=-2.088374D-01 + MO Center= 7.8D-16, -8.0D-16, 3.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.581444 1 P py 10 -0.383785 1 P pz + 12 -0.313245 1 P py 8 0.241404 1 P px + 6 -0.209153 1 P py 13 0.206759 1 P pz + + Vector 9 Occ=1.000000D+00 E=-2.088374D-01 + MO Center= -3.7D-15, 2.3D-15, -6.6D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.669706 1 P px 11 -0.360794 1 P px + 10 0.297419 1 P pz 5 -0.240902 1 P px + 13 -0.160230 1 P pz + + Vector 10 Occ=0.000000D+00 E= 1.548195D-01 + MO Center= 1.3D-13, 2.9D-13, -2.8D-14, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.120135 1 P py 9 1.036383 1 P py + 11 0.491764 1 P px 8 0.454995 1 P px + 6 -0.258901 1 P py + + Vector 11 Occ=0.000000D+00 E= 1.548195D-01 + MO Center= 4.3D-14, -1.9D-14, -9.1D-15, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.090264 1 P px 8 1.008745 1 P px + 12 -0.505068 1 P py 9 -0.467304 1 P py + 13 -0.256958 1 P pz 5 -0.251997 1 P px + 10 -0.237745 1 P pz + + Vector 12 Occ=0.000000D+00 E= 1.548195D-01 + MO Center= 6.6D-14, 6.9D-16, 2.8D-13, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.196038 1 P pz 10 1.106611 1 P pz + 11 0.281583 1 P px 7 -0.276445 1 P pz + 8 0.260529 1 P px + + Vector 13 Occ=0.000000D+00 E= 1.648712D-01 + MO Center= -2.3D-13, -2.7D-13, -2.4D-13, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.861795 1 P s 3 1.522242 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.045919D-01 + MO Center= -1.4D-15, -2.1D-15, 8.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.659900 1 P dxy 18 -0.434503 1 P dyz + 16 0.209651 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 5.045919D-01 + MO Center= -1.5D-15, -3.4D-15, -4.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.987247 1 P dyy 14 -0.626831 1 P dxx + 19 -0.360417 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 5.045919D-01 + MO Center= -1.8D-15, -7.4D-17, -2.9D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.926763 1 P dzz 14 -0.776410 1 P dxx + 17 -0.150353 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 5.045919D-01 + MO Center= -7.5D-16, -2.0D-15, -3.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.659007 1 P dyz 15 0.445816 1 P dxy + 16 -0.159474 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 5.045919D-01 + MO Center= -2.4D-15, -1.2D-16, -2.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.711527 1 P dxz 18 0.210169 1 P dyz + 15 -0.159875 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.072878D+00 + MO Center= -1.0D-16, -9.8D-17, -4.6D-17, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.861609 1 P s 14 2.590680 1 P dxx + 17 2.590680 1 P dyy 19 2.590680 1 P dzz + 2 0.608868 1 P s 1 0.194580 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.747153D+01 + MO Center= -5.3D-18, 9.9D-19, 2.2D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998415 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.808362D+00 + MO Center= 1.8D-16, 2.0D-16, 1.9D-16, r^2= 8.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.059671 1 P s 1 0.300133 1 P s + 3 0.165436 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.656976D+00 + MO Center= -1.0D-16, -1.7D-16, -5.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.873002 1 P py 7 0.372892 1 P pz + 5 0.299017 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.656976D+00 + MO Center= -6.8D-17, 4.3D-17, -6.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.644840 1 P pz 5 0.589103 1 P px + 6 -0.477212 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.656976D+00 + MO Center= -4.1D-18, 1.2D-17, 4.8D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.744405 1 P px 7 -0.660095 1 P pz + + Vector 6 Occ=1.000000D+00 E=-4.331186D-01 + MO Center= 8.9D-15, 9.0D-15, 9.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.769450 1 P s 4 -0.469389 1 P s + 2 0.360099 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.102216D-01 + MO Center= 1.7D-15, 1.6D-15, -4.0D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.530819 1 P pz 13 -0.459930 1 P pz + 8 -0.266699 1 P px 11 0.231082 1 P px + 7 -0.201609 1 P pz + + Vector 8 Occ=0.000000D+00 E=-1.102216D-01 + MO Center= -4.7D-15, -8.7D-15, -4.3D-15, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.472025 1 P py 12 -0.408987 1 P py + 8 0.281898 1 P px 10 0.263374 1 P pz + 11 -0.244251 1 P px 13 -0.228201 1 P pz + 6 -0.179278 1 P py + + Vector 9 Occ=0.000000D+00 E=-1.102216D-01 + MO Center= -1.2D-15, 3.0D-15, 3.6D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.470154 1 P px 11 -0.407366 1 P px + 9 -0.360679 1 P py 12 0.312512 1 P py + 5 -0.178568 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.694773D-01 + MO Center= 1.0D-13, 1.3D-13, 1.1D-13, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.797746 1 P py 12 0.776772 1 P py + 10 0.667529 1 P pz 13 0.649979 1 P pz + 8 0.618546 1 P px 11 0.602284 1 P px + 6 -0.203565 1 P py 7 -0.170337 1 P pz + 5 -0.157838 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.694773D-01 + MO Center= 1.2D-14, -1.4D-14, 8.4D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.899459 1 P py 12 0.875811 1 P py + 8 -0.670951 1 P px 11 -0.653311 1 P px + 10 -0.453202 1 P pz 13 -0.441286 1 P pz + 6 -0.229519 1 P py 5 0.171210 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.694773D-01 + MO Center= 7.3D-15, 1.9D-15, -6.7D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.902001 1 P pz 13 0.878287 1 P pz + 8 -0.794870 1 P px 11 -0.773971 1 P px + 7 -0.230168 1 P pz 5 0.202831 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.930698D-01 + MO Center= -1.2D-13, -1.2D-13, -1.1D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.832295 1 P s 3 1.595140 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.674360D-01 + MO Center= -2.6D-18, -2.5D-15, -1.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.962590 1 P dyy 19 -0.677417 1 P dzz + 14 -0.285173 1 P dxx 16 0.204083 1 P dxz + 18 0.155421 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 7.674360D-01 + MO Center= -2.4D-15, 1.2D-16, -1.2D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.942067 1 P dxx 19 -0.687935 1 P dzz + 16 0.266214 1 P dxz 17 -0.254133 1 P dyy + 18 0.234378 1 P dyz 15 -0.153426 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 7.674360D-01 + MO Center= -2.0D-15, -8.0D-16, 2.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.341272 1 P dxy 16 -1.024651 1 P dxz + 19 -0.193362 1 P dzz 18 -0.170155 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.674360D-01 + MO Center= 6.7D-16, -1.1D-15, -1.8D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.470968 1 P dyz 16 -0.812151 1 P dxz + 15 -0.402282 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.674360D-01 + MO Center= -2.8D-15, -2.0D-15, -2.7D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.085349 1 P dxz 15 1.007481 1 P dxy + 18 0.853353 1 P dyz 19 0.162059 1 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.286609D+00 + MO Center= -3.3D-17, -1.3D-16, -8.9D-17, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.843276 1 P s 14 2.590321 1 P dxx + 17 2.590321 1 P dyy 19 2.590321 1 P dzz + 2 0.602039 1 P s 1 0.192713 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 8 7 9 10 + overlap 1.000 1.000 0.852 0.810 0.700 0.997 0.669 0.769 0.856 0.749 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 10 13 16 14 15 17 16 19 + overlap 0.715 0.650 0.997 0.706 0.915 0.887 0.791 0.671 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7557 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.70E-4 2.73E-4 2.76E-4 4.60E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.50E-2 2.50E-2 2.61E-2 2.61E-2 2.61E-2 2.61E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.24 0.25 0.25 0.25 0.25 0.25 4.19E-2 0.0 0.0 0.0 +dft:xcrho 48 57 66 9.20E-2 9.40E-2 9.50E-2 9.35E-2 9.60E-2 9.89E-2 1.50E-3 0.0 0.0 0.0 +dft:tabcd 48 57 66 6.00E-2 6.07E-2 6.30E-2 5.91E-2 6.04E-2 6.28E-2 9.52E-4 0.0 0.0 0.0 +dft:ebf 48 57 66 2.10E-2 2.30E-2 2.60E-2 2.34E-2 2.39E-2 2.48E-2 3.76E-4 0.0 0.0 0.0 +dft:excf 48 57 66 2.80E-2 2.95E-2 3.30E-2 2.70E-2 2.82E-2 2.91E-2 4.40E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 3.25E-3 4.00E-3 8.74E-4 8.76E-4 8.79E-4 6.76E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.46E-5 4.65E-5 5.03E-5 8.38E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 1.18E-3 1.18E-3 1.18E-3 9.87E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.50E-3 3.00E-3 4.06E-3 4.06E-3 4.06E-3 6.77E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.25 0.25 0.25 0.25 0.25 0.25 4.20E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.75E-3 3.00E-3 2.64E-3 2.71E-3 2.74E-3 3.01E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 4.00E-3 7.00E-3 6.17E-3 6.18E-3 6.19E-3 6.19E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.28 0.28 0.29 0.29 0.29 0.29 0.29 0.0 0.0 0.0 +dft:total 1 1 1 0.29 0.29 0.29 0.30 0.30 0.30 0.30 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 7.56D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F T T F 0.000000 1.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + General Information ------------------- SCF calculation type: DFT @@ -55739,19 +18713,19 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 1.000 + M11 gradient correction 1.000 + Range-Separation Parameters --------------------------- - Alpha : 0.25 - Beta : 0.11 - Gamma : 0.49 + Alpha : 0.43 + Beta : 0.57 + Gamma : 0.25 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -55763,7 +18737,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 88 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -55778,7 +18752,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -55787,31 +18761,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-S12h (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.37999939 C8 coefficient - 1.08034183 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - - Range-Separation Parameters - --------------------------- - Alpha : 0.25 - Beta : 0.11 - Gamma : 0.49 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -340.59105084 - + Non-variational initial energy ------------------------------ @@ -55820,342 +18775,51833 @@ set dft:direct F 2-e energy = 130.781547 HOMO = -0.168362 LUMO = -0.168362 + + Time after variat. SCF: 7.9 + Time prior to 1st pass: 7.9 - Time after variat. SCF: 305.5 - Time prior to 1st pass: 305.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 20 Max. recs in file = ********* + Max. records in memory = 6 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.86 12860840 + Heap Space remaining (MW): 13.03 13032886 Stack Space remaining (MW): 13.11 13106944 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -341.1916086847 -3.41D+02 2.22D-02 3.02D-02 305.9 - 9.04D-03 1.47D-02 - d= 0,ls=0.0,diis 2 -341.2101641193 -1.86D-02 4.94D-03 1.86D-03 306.2 - 5.04D-03 1.97D-03 - d= 0,ls=0.0,diis 3 -341.2114627760 -1.30D-03 8.51D-04 7.13D-05 306.6 - 3.11D-04 4.17D-05 - d= 0,ls=0.0,diis 4 -341.2114979489 -3.52D-05 6.69D-05 1.92D-07 307.0 - 1.49D-04 9.99D-07 - d= 0,ls=0.0,diis 5 -341.2114986727 -7.24D-07 5.60D-06 1.39D-09 307.4 - 1.17D-05 4.48D-09 - d= 0,ls=0.0,diis 6 -341.2114986763 -3.64D-09 3.37D-07 6.69D-12 307.7 - 1.39D-07 6.35D-13 + d= 0,ls=0.0,diis 1 -340.6063997426 -3.41D+02 1.71D-02 6.74D-02 8.0 + 1.21D-02 6.32D-02 + d= 0,ls=0.0,diis 2 -340.6263211324 -1.99D-02 2.93D-03 5.82D-04 8.0 + 2.48D-03 6.91D-04 + d= 0,ls=0.0,diis 3 -340.6267442498 -4.23D-04 6.58D-04 4.24D-05 8.1 + 2.88D-04 2.34D-05 + d= 0,ls=0.0,diis 4 -340.6267703687 -2.61D-05 2.13D-04 2.01D-06 8.1 + 2.17D-04 2.36D-06 + d= 0,ls=0.0,diis 5 -340.6267731041 -2.74D-06 2.26D-05 1.32D-08 8.2 + 4.77D-05 6.63D-08 + d= 0,ls=0.0,diis 6 -340.6267731582 -5.41D-08 2.69D-06 3.55D-10 8.2 + 3.25D-06 2.96D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -341.211498676300 - One electron energy = -471.461188823547 - Coulomb energy = 153.379638825987 - Exchange-Corr. energy = -23.129948678740 + Total DFT energy = -340.626773158199 + One electron energy = -471.054717777414 + Coulomb energy = 152.924427703827 + Exchange-Corr. energy = -22.496483084612 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 14.999999989601 - - Total iterative time = 2.2s + Numeric. integr. density = 14.999999988191 + Total iterative time = 0.3s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-7.730769D+01 - MO Center= 1.8D-20, 6.1D-18, -8.9D-19, r^2= 4.1D-03 + + Vector 1 Occ=1.000000D+00 E=-7.754469D+01 + MO Center= 1.5D-18, 6.8D-18, 1.9D-18, r^2= 4.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.996902 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.692201D+00 - MO Center= -1.2D-16, -3.6D-17, 2.3D-17, r^2= 9.0D-02 + 1 0.996887 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.681388D+00 + MO Center= -2.6D-16, -1.1D-16, -3.2D-16, r^2= 9.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.045735 1 P s 1 0.298779 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.814006D+00 - MO Center= 5.1D-17, 2.0D-17, 6.0D-17, r^2= 8.3D-02 + 2 1.036187 1 P s 1 0.295547 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.886176D+00 + MO Center= 1.4D-17, 1.0D-16, -4.2D-17, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.700142 1 P px 7 0.681585 1 P pz - 6 0.193119 1 P py - - Vector 4 Occ=1.000000D+00 E=-4.814006D+00 - MO Center= 4.1D-18, 4.0D-17, -3.3D-17, r^2= 8.3D-02 + 6 0.863549 1 P py 5 -0.432522 1 P px + 7 0.238224 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.886176D+00 + MO Center= 7.3D-17, 8.9D-17, -3.0D-17, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.701104 1 P pz 5 -0.565128 1 P px - 6 -0.425601 1 P py - - Vector 5 Occ=1.000000D+00 E=-4.814006D+00 - MO Center= 6.3D-18, -4.1D-17, 1.7D-17, r^2= 8.3D-02 + 5 0.772781 1 P px 6 0.493483 1 P py + 7 -0.385779 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.886176D+00 + MO Center= 1.9D-16, -2.8D-17, 3.4D-16, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.879557 1 P py 5 -0.427181 1 P px - 7 0.189600 1 P pz - - Vector 6 Occ=1.000000D+00 E=-6.493542D-01 - MO Center= 1.0D-16, 2.9D-17, -1.8D-16, r^2= 1.2D+00 + 7 0.885418 1 P pz 5 0.453074 1 P px + + Vector 6 Occ=1.000000D+00 E=-6.944071D-01 + MO Center= -7.9D-17, -7.2D-16, -6.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.578797 1 P s 4 -0.446528 1 P s - 2 0.352636 1 P s - - Vector 7 Occ=1.000000D+00 E=-2.951141D-01 - MO Center= 9.9D-17, 1.0D-16, 2.5D-17, r^2= 1.8D+00 + 3 0.611399 1 P s 4 -0.463000 1 P s + 2 0.365014 1 P s + + Vector 7 Occ=1.000000D+00 E=-3.351068D-01 + MO Center= -2.8D-16, 7.8D-17, 3.6D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.692602 1 P px 10 0.342310 1 P pz - 11 -0.306319 1 P px 5 -0.242167 1 P px - 13 -0.151395 1 P pz - - Vector 8 Occ=1.000000D+00 E=-2.951141D-01 - MO Center= -3.8D-17, 1.1D-16, 2.2D-16, r^2= 1.8D+00 + 8 0.598799 1 P px 9 -0.473151 1 P py + 11 -0.289104 1 P px 12 0.228440 1 P py + 5 -0.212687 1 P px 6 0.168058 1 P py + + Vector 8 Occ=1.000000D+00 E=-3.351068D-01 + MO Center= -3.8D-17, 1.2D-16, -8.9D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.664129 1 P pz 8 -0.365301 1 P px - 13 -0.293727 1 P pz 7 -0.232212 1 P pz - 9 0.197938 1 P py 11 0.161563 1 P px - - Vector 9 Occ=1.000000D+00 E=-2.951141D-01 - MO Center= -1.0D-16, 4.0D-17, -9.1D-17, r^2= 1.8D+00 + 10 0.631306 1 P pz 9 -0.348003 1 P py + 13 -0.304799 1 P pz 8 -0.251539 1 P px + 7 -0.224234 1 P pz 12 0.168018 1 P py + + Vector 9 Occ=1.000000D+00 E=-3.351068D-01 + MO Center= 8.8D-16, 7.8D-16, 5.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.746789 1 P py 12 -0.330285 1 P py - 6 -0.261114 1 P py 10 -0.235475 1 P pz - - Vector 10 Occ=0.000000D+00 E= 2.435167D-01 - MO Center= -3.0D-16, -2.5D-16, -2.2D-16, r^2= 4.5D+00 + 9 0.487799 1 P py 10 0.428817 1 P pz + 8 0.401366 1 P px 12 -0.235512 1 P py + 13 -0.207035 1 P pz 11 -0.193782 1 P px + 6 -0.173261 1 P py 7 -0.152311 1 P pz + + Vector 10 Occ=0.000000D+00 E= 3.036519D-01 + MO Center= -1.6D-14, -1.3D-15, -1.4D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.240032 1 P px 8 1.102183 1 P px - 5 -0.268380 1 P px - - Vector 11 Occ=0.000000D+00 E= 2.435167D-01 - MO Center= -3.0D-16, -9.2D-16, 2.0D-16, r^2= 4.5D+00 + 11 1.235188 1 P px 8 1.117283 1 P px + 5 -0.276015 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.036519D-01 + MO Center= 1.8D-16, -1.6D-15, -1.5D-14, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.238397 1 P py 9 1.100730 1 P py - 6 -0.268026 1 P py - - Vector 12 Occ=0.000000D+00 E= 2.435167D-01 - MO Center= -6.0D-17, 1.4D-16, 2.9D-15, r^2= 4.5D+00 + 13 1.230182 1 P pz 10 1.112754 1 P pz + 7 -0.274897 1 P pz + + Vector 12 Occ=0.000000D+00 E= 3.036519D-01 + MO Center= 5.8D-16, -9.5D-15, 9.2D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.241103 1 P pz 10 1.103134 1 P pz - 7 -0.268611 1 P pz - - Vector 13 Occ=0.000000D+00 E= 2.902475D-01 - MO Center= 4.6D-16, 9.6D-16, -3.0D-15, r^2= 3.0D+00 + 12 1.228168 1 P py 9 1.110933 1 P py + 6 -0.274447 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.396447D-01 + MO Center= 1.5D-14, 1.2D-14, 1.4D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.838176 1 P s 3 1.481244 1 P s - - Vector 14 Occ=0.000000D+00 E= 6.459833D-01 - MO Center= 1.9D-16, 2.1D-16, 3.1D-16, r^2= 8.9D-01 + 4 1.834103 1 P s 3 1.490784 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.273104D-01 + MO Center= -1.6D-16, -5.1D-17, -3.0D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.484373 1 P dxz 18 0.769314 1 P dyz - 15 0.450553 1 P dxy - - Vector 15 Occ=0.000000D+00 E= 6.459833D-01 - MO Center= -1.1D-17, 4.4D-16, -2.7D-17, r^2= 8.9D-01 + 14 0.932058 1 P dxx 19 -0.767243 1 P dzz + 15 0.173470 1 P dxy 17 -0.164815 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.273104D-01 + MO Center= 3.7D-16, -8.5D-17, -4.2D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.479211 1 P dyz 15 -0.710191 1 P dxy - 16 -0.551981 1 P dxz - - Vector 16 Occ=0.000000D+00 E= 6.459833D-01 - MO Center= -3.3D-18, 3.4D-16, -1.1D-16, r^2= 8.9D-01 + 16 0.845127 1 P dxz 17 0.789858 1 P dyy + 15 -0.555203 1 P dxy 19 -0.542547 1 P dzz + 14 -0.247311 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 7.273104D-01 + MO Center= 3.0D-16, 3.6D-16, -1.2D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.513357 1 P dxy 16 -0.699546 1 P dxz - 18 0.463235 1 P dyz - - Vector 17 Occ=0.000000D+00 E= 6.459833D-01 - MO Center= -1.7D-18, 4.9D-17, 2.5D-17, r^2= 8.9D-01 + 16 1.236330 1 P dxz 15 -0.613754 1 P dxy + 17 -0.586397 1 P dyy 19 0.340557 1 P dzz + 14 0.245840 1 P dxx 18 -0.232892 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.273104D-01 + MO Center= 1.6D-16, 6.9D-16, 4.0D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.913575 1 P dyy 19 -0.808083 1 P dzz - - Vector 18 Occ=0.000000D+00 E= 6.459833D-01 - MO Center= -8.1D-17, 8.4D-17, -1.3D-16, r^2= 8.9D-01 + 15 1.480996 1 P dxy 16 0.859036 1 P dxz + 18 0.196612 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 7.273104D-01 + MO Center= 1.7D-17, -1.9D-16, -2.3D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.993056 1 P dxx 19 -0.588119 1 P dzz - 17 -0.404937 1 P dyy - - Vector 19 Occ=0.000000D+00 E= 3.272430D+00 - MO Center= 3.3D-17, -2.0D-17, 3.2D-17, r^2= 7.4D-01 + 18 1.699347 1 P dyz 15 -0.302678 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.268737D+00 + MO Center= -7.0D-17, -2.3D-17, -4.6D-17, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 5.897021 1 P s 14 2.589301 1 P dxx - 17 2.589301 1 P dyy 19 2.589301 1 P dzz - 2 0.630655 1 P s 1 0.203470 1 P s - - + 3 5.891617 1 P s 14 2.589712 1 P dxx + 17 2.589712 1 P dyy 19 2.589712 1 P dzz + 2 0.638482 1 P s 1 0.205874 1 P s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-7.729515D+01 - MO Center= 2.9D-18, -1.1D-18, 2.0D-18, r^2= 4.1D-03 + + Vector 1 Occ=1.000000D+00 E=-7.753335D+01 + MO Center= 4.7D-18, 3.9D-18, 5.0D-18, r^2= 4.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.996943 1 P s - - Vector 2 Occ=1.000000D+00 E=-6.679307D+00 - MO Center= -1.2D-16, 6.6D-18, 3.5D-17, r^2= 9.0D-02 + 1 0.996919 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.661483D+00 + MO Center= -1.8D-16, -1.9D-16, -2.7D-16, r^2= 9.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.045253 1 P s 1 0.298501 1 P s - - Vector 3 Occ=1.000000D+00 E=-4.793550D+00 - MO Center= 1.6D-16, -6.6D-18, -7.1D-17, r^2= 8.3D-02 + 2 1.036948 1 P s 1 0.295701 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.861229D+00 + MO Center= 1.3D-17, -1.7D-17, -1.8D-17, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.911200 1 P px 7 -0.397637 1 P pz - - Vector 4 Occ=1.000000D+00 E=-4.793550D+00 - MO Center= -6.1D-18, -3.4D-17, -3.4D-18, r^2= 8.3D-02 + 5 0.739459 1 P px 6 -0.658548 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.861229D+00 + MO Center= 2.4D-16, 2.3D-16, 1.2D-16, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.933424 1 P py 7 -0.292758 1 P pz - 5 -0.186190 1 P px - - Vector 5 Occ=1.000000D+00 E=-4.793550D+00 - MO Center= -1.7D-17, 3.2D-17, -7.9D-17, r^2= 8.3D-02 + 6 0.678911 1 P py 5 0.645768 1 P px + 7 0.333009 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.861229D+00 + MO Center= -3.1D-17, -6.6D-17, 1.8D-16, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.864773 1 P pz 5 0.355953 1 P px - 6 0.342228 1 P py - - Vector 6 Occ=1.000000D+00 E=-5.019534D-01 - MO Center= -1.8D-16, 1.1D-16, -1.8D-17, r^2= 1.2D+00 + 7 0.932518 1 P pz 6 -0.306963 1 P py + 5 -0.158164 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.439249D-01 + MO Center= -2.6D-16, -2.7D-16, -1.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.660286 1 P s 4 -0.455849 1 P s - 2 0.360962 1 P s - - Vector 7 Occ=0.000000D+00 E=-8.343850D-02 - MO Center= 1.7D-16, -3.6D-17, -1.6D-16, r^2= 2.2D+00 + 3 0.726550 1 P s 4 -0.441309 1 P s + 2 0.375083 1 P s + + Vector 7 Occ=0.000000D+00 E= 1.699261D-02 + MO Center= 8.8D-16, 1.5D-15, 1.2D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.409931 1 P px 10 -0.388408 1 P pz - 9 -0.320203 1 P py 11 -0.308842 1 P px - 13 0.292627 1 P pz 12 0.241241 1 P py - 5 -0.152041 1 P px - - Vector 8 Occ=0.000000D+00 E=-8.343850D-02 - MO Center= -1.4D-16, 1.1D-16, -8.2D-17, r^2= 2.2D+00 + 9 0.411853 1 P py 12 -0.400689 1 P py + 10 0.327930 1 P pz 13 -0.319041 1 P pz + 8 0.233845 1 P px 11 -0.227506 1 P px + 6 -0.160518 1 P py + + Vector 8 Occ=0.000000D+00 E= 1.699261D-02 + MO Center= 1.8D-16, 2.4D-16, 1.2D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.518988 1 P pz 13 -0.391006 1 P pz - 8 0.278518 1 P px 9 -0.272971 1 P py - 11 -0.209835 1 P px 12 0.205657 1 P py - 7 -0.192490 1 P pz - - Vector 9 Occ=0.000000D+00 E=-8.343850D-02 - MO Center= 1.2D-16, 1.5D-16, 1.9D-17, r^2= 2.2D+00 + 10 0.447559 1 P pz 13 -0.435427 1 P pz + 9 -0.362516 1 P py 12 0.352690 1 P py + 7 -0.174434 1 P pz + + Vector 9 Occ=0.000000D+00 E= 1.699261D-02 + MO Center= 5.2D-16, -3.6D-17, 2.1D-17, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.494359 1 P py 8 0.419307 1 P px - 12 -0.372451 1 P py 11 -0.315906 1 P px - 6 -0.183355 1 P py 5 -0.155519 1 P px - - Vector 10 Occ=0.000000D+00 E= 3.047517D-01 - MO Center= -1.7D-15, 1.3D-16, -2.7D-16, r^2= 4.1D+00 + 8 0.526349 1 P px 11 -0.512081 1 P px + 5 -0.205142 1 P px 9 -0.175508 1 P py + 12 0.170750 1 P py 10 -0.154912 1 P pz + 13 0.150713 1 P pz + + Vector 10 Occ=0.000000D+00 E= 3.748071D-01 + MO Center= 3.8D-15, 9.3D-17, 8.3D-16, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.184045 1 P px 11 1.189696 1 P px - 5 -0.298532 1 P px - - Vector 11 Occ=0.000000D+00 E= 3.047517D-01 - MO Center= -5.1D-17, 4.3D-16, 2.0D-15, r^2= 4.1D+00 + 8 1.210720 1 P px 11 1.148435 1 P px + 5 -0.312673 1 P px 10 0.196051 1 P pz + 13 0.185966 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.748071D-01 + MO Center= -5.6D-16, 3.6D-15, 3.7D-15, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.174149 1 P pz 13 1.179753 1 P pz - 7 -0.296037 1 P pz 9 0.172304 1 P py - 12 0.173126 1 P py - - Vector 12 Occ=0.000000D+00 E= 3.047517D-01 - MO Center= 9.1D-17, -5.0D-16, -1.2D-16, r^2= 4.1D+00 + 9 0.875893 1 P py 10 0.847794 1 P pz + 12 0.830833 1 P py 13 0.804179 1 P pz + 6 -0.226203 1 P py 7 -0.218946 1 P pz + + Vector 12 Occ=0.000000D+00 E= 3.748071D-01 + MO Center= -2.0D-16, -1.3D-15, 1.7D-15, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.175003 1 P py 12 1.180611 1 P py - 6 -0.296252 1 P py 10 -0.166941 1 P pz - 13 -0.167737 1 P pz - - Vector 13 Occ=0.000000D+00 E= 3.413224D-01 - MO Center= 1.8D-15, 2.6D-16, -1.7D-15, r^2= 3.0D+00 + 10 -0.864347 1 P pz 9 0.858540 1 P py + 13 -0.819881 1 P pz 12 0.814373 1 P py + 7 0.223221 1 P pz 6 -0.221721 1 P py + + Vector 13 Occ=0.000000D+00 E= 4.216595D-01 + MO Center= -3.9D-15, -2.9D-15, -6.4D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.835872 1 P s 3 1.518146 1 P s - - Vector 14 Occ=0.000000D+00 E= 7.657007D-01 - MO Center= 7.4D-17, -2.6D-16, 3.5D-16, r^2= 8.9D-01 + 4 1.839377 1 P s 3 1.545464 1 P s + + Vector 14 Occ=0.000000D+00 E= 8.798613D-01 + MO Center= 1.7D-16, 3.3D-17, -6.1D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.660940 1 P dyz 16 -0.468912 1 P dxz - - Vector 15 Occ=0.000000D+00 E= 7.657007D-01 - MO Center= -2.0D-16, -1.4D-16, 3.0D-16, r^2= 8.9D-01 + 19 0.988625 1 P dzz 17 -0.592833 1 P dyy + 14 -0.395792 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 8.798613D-01 + MO Center= -3.3D-16, -1.6D-16, -5.2D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.486628 1 P dxz 15 -0.734699 1 P dxy - 18 0.480085 1 P dyz - - Vector 16 Occ=0.000000D+00 E= 7.657007D-01 - MO Center= -6.6D-16, 2.2D-16, 7.9D-17, r^2= 8.9D-01 + 14 0.858662 1 P dxx 17 -0.775133 1 P dyy + 15 0.414867 1 P dxy 16 0.370937 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 8.798613D-01 + MO Center= -6.6D-16, 1.5D-16, 3.6D-17, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.562752 1 P dxy 16 0.728315 1 P dxz - - Vector 17 Occ=0.000000D+00 E= 7.657007D-01 - MO Center= 8.3D-17, 4.1D-18, 2.8D-16, r^2= 8.9D-01 + 15 1.383567 1 P dxy 16 -0.907480 1 P dxz + 18 -0.486218 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.798613D-01 + MO Center= 1.4D-16, -3.2D-16, -4.4D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.873616 1 P dxx 19 -0.847632 1 P dzz - 16 0.179531 1 P dxz - - Vector 18 Occ=0.000000D+00 E= 7.657007D-01 - MO Center= 1.7D-16, 4.8D-16, -1.2D-17, r^2= 8.9D-01 + 16 1.278028 1 P dxz 15 0.932908 1 P dxy + 18 0.445280 1 P dyz 14 -0.310469 1 P dxx + 17 0.202352 1 P dyy + + Vector 18 Occ=0.000000D+00 E= 8.798613D-01 + MO Center= 3.1D-16, -7.6D-16, -2.9D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.998008 1 P dyy 19 -0.526514 1 P dzz - 14 -0.471494 1 P dxx - - Vector 19 Occ=0.000000D+00 E= 3.311736D+00 - MO Center= -5.7D-17, -6.5D-17, 4.4D-17, r^2= 7.5D-01 + 18 1.599415 1 P dyz 16 -0.635679 1 P dxz + 15 0.151095 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.402992D+00 + MO Center= -6.2D-17, -3.6D-17, -1.2D-17, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 5.879116 1 P s 14 2.590299 1 P dxx - 17 2.590299 1 P dyy 19 2.590299 1 P dzz - 2 0.626263 1 P s 1 0.202036 1 P s - + 3 5.864398 1 P s 14 2.590913 1 P dxx + 17 2.590913 1 P dyy 19 2.590913 1 P dzz + 2 0.631149 1 P s 1 0.203309 1 P s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 9 7 9 10 - overlap 1.000 1.000 0.912 0.825 0.852 1.000 0.716 0.920 0.686 0.992 + beta 1 2 3 4 5 6 9 8 7 10 + overlap 1.000 1.000 0.920 0.713 0.768 1.000 0.902 0.911 0.977 0.975 alpha 11 12 13 14 15 16 17 18 19 - beta 12 11 13 15 14 15 18 17 19 - overlap 0.990 0.989 1.000 0.747 0.878 0.646 0.926 0.920 1.000 + beta 11 12 13 14 14 16 17 18 19 + overlap 0.756 0.755 1.000 0.695 0.585 0.640 0.887 0.863 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7504 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.66E-4 2.69E-4 2.71E-4 4.51E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.50E-2 2.61E-2 2.61E-2 2.61E-2 2.61E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.26 0.26 0.27 0.27 0.27 0.27 4.50E-2 0.0 0.0 0.0 +dft:xcrho 36 57 78 9.20E-2 9.52E-2 9.80E-2 9.41E-2 9.60E-2 9.77E-2 1.25E-3 0.0 0.0 0.0 +dft:tabcd 36 57 78 6.10E-2 6.32E-2 6.60E-2 5.76E-2 6.03E-2 6.20E-2 7.94E-4 0.0 0.0 0.0 +dft:ebf 36 57 78 2.10E-2 2.27E-2 2.50E-2 2.32E-2 2.41E-2 2.50E-2 3.21E-4 0.0 0.0 0.0 +dft:excf 36 57 78 2.50E-2 2.67E-2 2.80E-2 2.72E-2 2.82E-2 2.94E-2 3.77E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.53E-4 8.53E-4 8.53E-4 6.56E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.63E-5 4.75E-5 5.03E-5 8.38E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.17E-3 1.17E-3 1.17E-3 9.78E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 4.25E-3 5.00E-3 4.08E-3 4.08E-3 4.09E-3 6.81E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.26 0.27 0.27 0.27 0.27 0.27 4.52E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.75E-3 2.00E-3 2.57E-3 2.65E-3 2.67E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.75E-3 6.00E-3 5.99E-3 6.00E-3 6.01E-3 6.01E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.30 0.30 0.30 0.31 0.31 0.31 0.31 0.0 0.0 0.0 +dft:total 1 1 1 0.31 0.31 0.31 0.32 0.32 0.32 0.32 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.89D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F T T F 0.000000 1.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + LC-wPBE(h)Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 8.2 + Time prior to 1st pass: 8.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.5398069879 -3.41D+02 1.69D-02 4.44D-02 8.3 + 7.95D-03 3.17D-02 + d= 0,ls=0.0,diis 2 -340.5575957490 -1.78D-02 2.74D-03 6.03D-04 8.3 + 3.19D-03 7.33D-04 + d= 0,ls=0.0,diis 3 -340.5581404991 -5.45D-04 7.50D-04 4.36D-05 8.4 + 4.21D-04 3.32D-05 + d= 0,ls=0.0,diis 4 -340.5581861171 -4.56D-05 2.54D-04 2.35D-06 8.4 + 4.11D-04 6.55D-06 + d= 0,ls=0.0,diis 5 -340.5581924320 -6.31D-06 3.00D-05 4.42D-08 8.4 + 4.28D-05 5.16D-08 + d= 0,ls=0.0,diis 6 -340.5581925016 -6.96D-08 2.52D-06 3.98D-10 8.5 + 1.89D-06 1.19D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -340.558192501639 + One electron energy = -471.188787615831 + Coulomb energy = 153.077336669037 + Exchange-Corr. energy = -22.446741554845 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989073 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.653380D+01 + MO Center= -7.3D-19, -2.9D-19, -2.0D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996761 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.474897D+00 + MO Center= -1.7D-17, -4.0D-17, -2.2D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041174 1 P s 1 0.297437 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.697058D+00 + MO Center= 8.6D-18, -4.4D-17, -2.2D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.918608 1 P py 5 0.361718 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.697058D+00 + MO Center= -1.8D-17, -2.1D-17, 8.4D-18, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.820263 1 P px 7 -0.416646 1 P pz + 6 -0.378365 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.697058D+00 + MO Center= -1.4D-17, -1.7D-17, 4.8D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.895034 1 P pz 5 0.431177 1 P px + + Vector 6 Occ=1.000000D+00 E=-6.834334D-01 + MO Center= -9.2D-17, -1.7D-16, -6.9D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.582061 1 P s 4 -0.475517 1 P s + 2 0.359519 1 P s + + Vector 7 Occ=1.000000D+00 E=-3.358461D-01 + MO Center= 7.7D-17, -1.1D-16, -1.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.624290 1 P pz 8 -0.438660 1 P px + 13 -0.286030 1 P pz 7 -0.220969 1 P pz + 11 0.200980 1 P px 5 0.155265 1 P px + + Vector 8 Occ=1.000000D+00 E=-3.358461D-01 + MO Center= 1.5D-16, -5.3D-17, -1.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.719027 1 P py 12 -0.329436 1 P py + 8 0.287358 1 P px 6 -0.254501 1 P py + + Vector 9 Occ=1.000000D+00 E=-3.358461D-01 + MO Center= 1.4D-16, 1.2D-17, 2.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.571286 1 P px 10 0.458079 1 P pz + 11 -0.261746 1 P px 9 -0.255265 1 P py + 13 -0.209878 1 P pz 5 -0.202208 1 P px + 7 -0.162138 1 P pz + + Vector 10 Occ=0.000000D+00 E= 3.155689D-01 + MO Center= -6.7D-16, -4.0D-16, 3.8D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.222922 1 P pz 10 1.094581 1 P pz + 7 -0.269119 1 P pz 11 -0.174092 1 P px + 8 -0.155822 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.155689D-01 + MO Center= -1.9D-15, -1.5D-15, -3.2D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.995165 1 P px 8 0.890726 1 P px + 12 0.710763 1 P py 9 0.636171 1 P py + 5 -0.218998 1 P px 13 0.214059 1 P pz + 10 0.191594 1 P pz 6 -0.156412 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.155689D-01 + MO Center= -1.8D-15, 2.3D-15, 2.0D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.010278 1 P py 9 0.904253 1 P py + 11 -0.721593 1 P px 8 -0.645865 1 P px + 6 -0.222324 1 P py 5 0.158796 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.659109D-01 + MO Center= 3.9D-15, -8.7D-16, -3.4D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.830875 1 P s 3 1.511491 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.318041D-01 + MO Center= 5.2D-16, 5.7D-16, -5.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.281487 1 P dxy 16 -1.082336 1 P dxz + 18 -0.431673 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 7.318041D-01 + MO Center= 2.0D-16, -6.4D-16, -3.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.638909 1 P dyz 16 -0.553975 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.318041D-01 + MO Center= 4.1D-16, 2.0D-16, 2.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.233556 1 P dxz 15 1.162198 1 P dxy + 18 0.357260 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.318041D-01 + MO Center= -1.8D-18, 6.1D-16, 3.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.994149 1 P dyy 14 -0.590622 1 P dxx + 19 -0.403527 1 P dzz + + Vector 18 Occ=0.000000D+00 E= 7.318041D-01 + MO Center= -1.3D-16, 1.3D-17, 3.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.914968 1 P dzz 14 -0.806949 1 P dxx + + Vector 19 Occ=0.000000D+00 E= 3.316110D+00 + MO Center= -4.4D-17, 2.9D-18, 3.7D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.889258 1 P s 14 2.590003 1 P dxx + 17 2.590003 1 P dyy 19 2.590003 1 P dzz + 2 0.633311 1 P s 1 0.204392 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.652245D+01 + MO Center= 2.0D-18, -5.6D-19, 8.0D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996787 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.462455D+00 + MO Center= 8.6D-17, -7.0D-17, -7.5D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041679 1 P s 1 0.297525 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.680265D+00 + MO Center= -2.5D-17, 2.4D-17, -3.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.710379 1 P px 6 -0.694405 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.680265D+00 + MO Center= -5.5D-17, -6.7D-18, 5.9D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.658700 1 P pz 6 -0.562445 1 P py + 5 -0.490595 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.680265D+00 + MO Center= 1.9D-17, 6.4D-17, -3.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.743607 1 P pz 5 0.495572 1 P px + 6 0.438601 1 P py + + Vector 6 Occ=1.000000D+00 E=-5.195790D-01 + MO Center= 7.0D-17, -4.1D-17, 1.6D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.660023 1 P s 4 -0.467345 1 P s + 2 0.365466 1 P s + + Vector 7 Occ=0.000000D+00 E= 2.020586D-02 + MO Center= -1.2D-16, -2.3D-17, -2.5D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.582022 1 P px 11 -0.550845 1 P px + 5 -0.224236 1 P px + + Vector 8 Occ=0.000000D+00 E= 2.020586D-02 + MO Center= -6.8D-17, 7.4D-17, 3.7D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.558306 1 P py 12 -0.528400 1 P py + 6 -0.215099 1 P py 10 0.167182 1 P pz + 13 -0.158226 1 P pz + + Vector 9 Occ=0.000000D+00 E= 2.020586D-02 + MO Center= -9.7D-17, 3.8D-17, 5.1D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.559383 1 P pz 13 -0.529419 1 P pz + 7 -0.215514 1 P pz 9 -0.165404 1 P py + 12 0.156544 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.775442D-01 + MO Center= 2.7D-16, -4.9D-16, 9.8D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.093187 1 P pz 13 1.043400 1 P pz + 9 -0.499531 1 P py 12 -0.476781 1 P py + 7 -0.279902 1 P pz 8 0.224699 1 P px + 11 0.214466 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.775442D-01 + MO Center= 8.7D-16, -1.8D-15, -1.0D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.976389 1 P py 12 0.931922 1 P py + 10 0.547314 1 P pz 13 0.522388 1 P pz + 8 -0.492127 1 P px 11 -0.469714 1 P px + 6 -0.249997 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.775442D-01 + MO Center= -5.5D-16, -2.8D-16, -1.7D-17, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.096540 1 P px 11 1.046600 1 P px + 9 0.540566 1 P py 12 0.515947 1 P py + 5 -0.280760 1 P px + + Vector 13 Occ=0.000000D+00 E= 4.394678D-01 + MO Center= -6.1D-16, 2.4D-15, -1.9D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.832984 1 P s 3 1.523400 1 P s + + Vector 14 Occ=0.000000D+00 E= 8.769924D-01 + MO Center= -3.9D-17, -7.9D-17, 2.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.417332 1 P dyz 16 0.987440 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 8.769924D-01 + MO Center= 6.4D-17, -1.2D-16, -6.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.605368 1 P dxy 16 0.592128 1 P dxz + 18 -0.268659 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 8.769924D-01 + MO Center= -9.5D-17, 2.1D-17, -8.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.293966 1 P dxz 18 -0.958642 1 P dyz + 15 -0.637698 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 8.769924D-01 + MO Center= -3.1D-16, 1.4D-16, -5.2D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.971424 1 P dxx 17 -0.691262 1 P dyy + 19 -0.280162 1 P dzz + + Vector 18 Occ=0.000000D+00 E= 8.769924D-01 + MO Center= -1.6D-20, 5.2D-16, -2.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.959953 1 P dzz 17 -0.722604 1 P dyy + 14 -0.237349 1 P dxx + + Vector 19 Occ=0.000000D+00 E= 3.383019D+00 + MO Center= 5.6D-17, -3.5D-17, -7.0D-18, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.877958 1 P s 14 2.590369 1 P dxx + 17 2.590369 1 P dyy 19 2.590369 1 P dzz + 2 0.629128 1 P s 1 0.203206 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 9 8 9 10 + overlap 1.000 1.000 0.782 0.881 0.865 1.000 0.682 0.865 0.688 0.884 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 14 16 15 17 18 19 + overlap 0.962 0.872 1.000 0.614 0.781 0.833 0.765 0.765 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7502 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.69E-4 2.73E-4 2.74E-4 4.57E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.50E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.24 0.24 0.24 0.24 0.24 0.24 4.04E-2 0.0 0.0 0.0 +dft:xcrho 48 57 66 3.60E-2 3.95E-2 4.20E-2 3.80E-2 3.88E-2 3.98E-2 6.04E-4 0.0 0.0 0.0 +dft:tabcd 48 57 66 4.90E-2 5.27E-2 5.70E-2 5.21E-2 5.39E-2 5.53E-2 8.38E-4 0.0 0.0 0.0 +dft:ebf 48 57 66 2.30E-2 2.45E-2 2.60E-2 2.32E-2 2.38E-2 2.51E-2 3.80E-4 0.0 0.0 0.0 +dft:excf 48 57 66 6.00E-2 6.37E-2 6.90E-2 6.28E-2 6.50E-2 6.79E-2 1.03E-3 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.64E-4 8.65E-4 8.67E-4 6.67E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.43E-5 4.72E-5 5.05E-5 8.42E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 1.18E-3 1.18E-3 1.18E-3 9.87E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 3.25E-3 4.00E-3 4.07E-3 4.07E-3 4.07E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.24 0.24 0.24 0.24 0.24 0.24 4.06E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 7.50E-4 1.00E-3 2.56E-3 2.64E-3 2.68E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.75E-3 5.00E-3 5.83E-3 5.85E-3 5.85E-3 5.85E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.27 0.28 0.28 0.29 0.29 0.29 0.29 0.0 0.0 0.0 +dft:total 1 1 1 0.28 0.28 0.28 0.29 0.29 0.29 0.29 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 7.56D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F T T F 0.000000 1.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + VS98 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 8.5 + Time prior to 1st pass: 8.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.6451914925 -3.41D+02 2.35D-02 6.21D-02 8.6 + 5.36D-03 3.75D-02 + d= 0,ls=0.0,diis 2 -340.6618295666 -1.66D-02 7.70D-03 2.73D-03 8.6 + 6.85D-03 2.42D-03 + d= 0,ls=0.0,diis 3 -340.6637261793 -1.90D-03 2.59D-03 6.75D-04 8.7 + 1.31D-03 3.97D-04 + d= 0,ls=0.0,diis 4 -340.6640748417 -3.49D-04 1.53D-04 1.03D-06 8.7 + 2.36D-04 2.11D-06 + d= 0,ls=0.0,diis 5 -340.6640772134 -2.37D-06 8.55D-06 2.13D-08 8.7 + 3.65D-05 6.11D-08 + d= 0,ls=0.0,diis 6 -340.6640772557 -4.23D-08 1.46D-07 2.20D-12 8.8 + 1.93D-07 4.00D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -340.664077255679 + One electron energy = -471.248567641542 + Coulomb energy = 153.145246909877 + Exchange-Corr. energy = -22.560756524013 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989616 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.660247D+01 + MO Center= -1.5D-18, 3.0D-19, -4.1D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996265 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.418542D+00 + MO Center= 6.2D-17, -4.7D-17, 1.6D-16, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.040541 1 P s 1 0.298306 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.634916D+00 + MO Center= -2.1D-17, -5.6D-17, 4.5D-18, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.661730 1 P pz 6 0.625922 1 P py + 5 0.399389 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.634916D+00 + MO Center= -1.6D-17, 2.9D-17, -7.0D-18, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.805751 1 P px 6 -0.579734 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.634916D+00 + MO Center= 7.6D-17, 3.8D-17, -1.1D-16, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.739892 1 P pz 6 -0.511182 1 P py + 5 -0.424770 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.408645D-01 + MO Center= 3.8D-16, -6.2D-17, -4.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.601115 1 P s 4 -0.452819 1 P s + 2 0.362578 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.219616D-01 + MO Center= 1.8D-17, -1.3D-16, -9.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.572878 1 P py 8 0.469022 1 P px + 10 0.254760 1 P pz 12 -0.253787 1 P py + 11 -0.207779 1 P px 6 -0.202606 1 P py + 5 -0.165876 1 P px + + Vector 8 Occ=1.000000D+00 E=-2.219616D-01 + MO Center= -2.9D-16, 1.3D-16, 5.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.610073 1 P pz 8 -0.476252 1 P px + 13 -0.270265 1 P pz 7 -0.215761 1 P pz + 11 0.210982 1 P px 5 0.168433 1 P px + + Vector 9 Occ=1.000000D+00 E=-2.219616D-01 + MO Center= 1.6D-16, -2.6D-16, 1.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.520399 1 P py 10 -0.419502 1 P pz + 8 -0.407770 1 P px 12 -0.230539 1 P py + 13 0.185841 1 P pz 6 -0.184046 1 P py + 11 0.180644 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.450236D-01 + MO Center= -2.3D-15, 6.1D-15, -8.5D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.140002 1 P py 9 1.013560 1 P py + 11 -0.471947 1 P px 8 -0.419601 1 P px + 6 -0.248821 1 P py 13 -0.157928 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.450236D-01 + MO Center= 1.1D-14, 4.5D-15, 2.8D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.107090 1 P px 8 0.984298 1 P px + 12 0.496332 1 P py 9 0.441282 1 P py + 13 0.274384 1 P pz 10 0.243951 1 P pz + 5 -0.241637 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.450236D-01 + MO Center= 2.0D-15, -2.6D-16, -8.4D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.202935 1 P pz 10 1.069512 1 P pz + 11 -0.314482 1 P px 8 -0.279602 1 P px + 7 -0.262557 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.693991D-01 + MO Center= -1.1D-14, -1.1D-14, 6.6D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.836538 1 P s 3 1.535397 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.095859D-01 + MO Center= -2.8D-17, -3.8D-16, -6.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.995729 1 P dyy 14 -0.535410 1 P dxx + 19 -0.460319 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 6.095859D-01 + MO Center= -1.8D-16, 2.0D-17, 1.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.887130 1 P dzz 14 0.837335 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 6.095859D-01 + MO Center= 4.6D-16, 5.5D-16, 1.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.619436 1 P dxy 16 0.517536 1 P dxz + 18 -0.330894 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.095859D-01 + MO Center= 3.9D-16, 1.7D-16, -5.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.621576 1 P dxz 15 -0.554199 1 P dxy + 18 -0.179138 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 6.095859D-01 + MO Center= 6.9D-17, 2.4D-16, 3.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.689364 1 P dyz 16 0.266279 1 P dxz + 15 0.260356 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.266296D+00 + MO Center= 6.9D-17, 6.8D-17, -6.5D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.881149 1 P s 14 2.590671 1 P dxx + 17 2.590671 1 P dyy 19 2.590671 1 P dzz + 2 0.632510 1 P s 1 0.204399 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.658958D+01 + MO Center= -3.7D-18, -2.3D-19, 2.3D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996288 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.402246D+00 + MO Center= 6.2D-18, -5.0D-17, -1.4D-16, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043070 1 P s 1 0.299134 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.612569D+00 + MO Center= 2.1D-17, 9.0D-17, 1.7D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.880744 1 P py 5 0.369136 1 P px + 7 0.283863 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.612569D+00 + MO Center= -7.6D-17, -6.6D-19, 2.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.922972 1 P px 6 -0.372366 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.612569D+00 + MO Center= -2.1D-18, -6.1D-17, 8.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.953916 1 P pz 6 -0.279612 1 P py + + Vector 6 Occ=1.000000D+00 E=-3.714674D-01 + MO Center= -1.7D-17, 1.6D-16, 2.8D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.601567 1 P s 4 -0.513871 1 P s + 2 0.362845 1 P s + + Vector 7 Occ=0.000000D+00 E=-6.454914D-02 + MO Center= -2.7D-17, 1.9D-16, 3.2D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.454930 1 P pz 9 0.450299 1 P py + 13 0.350001 1 P pz 12 -0.346438 1 P py + 7 0.168974 1 P pz 6 -0.167254 1 P py + + Vector 8 Occ=0.000000D+00 E=-6.454914D-02 + MO Center= 6.4D-17, -1.6D-16, -2.8D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.450705 1 P pz 9 0.433873 1 P py + 13 -0.346750 1 P pz 12 -0.333800 1 P py + 7 -0.167405 1 P pz 6 -0.161153 1 P py + 8 -0.150010 1 P px + + Vector 9 Occ=0.000000D+00 E=-6.454914D-02 + MO Center= -8.8D-17, 6.6D-17, -2.8D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.622276 1 P px 11 -0.478748 1 P px + 5 -0.231131 1 P px 9 0.151224 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.338742D-01 + MO Center= -7.0D-16, 4.8D-16, 4.3D-18, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.035203 1 P px 11 1.035270 1 P px + 9 -0.590929 1 P py 12 -0.590967 1 P py + 5 -0.260278 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.338742D-01 + MO Center= -4.7D-16, -6.2D-16, 1.1D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.035970 1 P py 12 1.036036 1 P py + 8 0.590660 1 P px 11 0.590698 1 P px + 6 -0.260471 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.338742D-01 + MO Center= 1.3D-16, 4.5D-17, 4.3D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.191851 1 P pz 13 1.191928 1 P pz + 7 -0.299663 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.959454D-01 + MO Center= 1.1D-15, 6.6D-16, -4.1D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.820387 1 P s 3 1.573090 1 P s + + Vector 14 Occ=0.000000D+00 E= 8.313116D-01 + MO Center= 7.4D-18, -2.7D-16, -2.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.976430 1 P dzz 17 -0.661942 1 P dyy + 14 -0.314487 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 8.313116D-01 + MO Center= 1.2D-16, -2.2D-16, 1.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.269781 1 P dxz 15 -1.014063 1 P dxy + 14 -0.337674 1 P dxx 17 0.198608 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 8.313116D-01 + MO Center= -9.5D-17, -1.6D-16, -3.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.868515 1 P dxx 17 -0.710084 1 P dyy + 16 0.467338 1 P dxz 18 -0.374958 1 P dyz + 15 -0.271523 1 P dxy 19 -0.158432 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 8.313116D-01 + MO Center= -2.3D-16, -2.2D-16, 1.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.289764 1 P dxy 16 0.867193 1 P dxz + 18 -0.735807 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 8.313116D-01 + MO Center= -3.6D-17, 1.0D-16, -1.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.517646 1 P dyz 16 0.636252 1 P dxz + 15 0.478404 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.462822D+00 + MO Center= -2.8D-17, -1.0D-17, 2.8D-17, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.871029 1 P s 14 2.591036 1 P dxx + 17 2.591036 1 P dyy 19 2.591036 1 P dzz + 2 0.626937 1 P s 1 0.202726 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 8 7 10 + overlap 1.000 1.000 0.895 0.966 0.885 0.999 0.777 0.784 0.890 0.773 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 16 14 17 15 18 19 + overlap 0.778 0.950 0.999 0.749 0.780 0.927 0.915 0.945 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7512 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.74E-4 2.77E-4 2.78E-4 4.64E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.47E-2 2.60E-2 2.63E-2 2.63E-2 2.63E-2 2.63E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.23 0.23 0.24 0.24 0.24 0.24 3.93E-2 0.0 0.0 0.0 +dft:xcrho 48 57 72 9.60E-2 9.87E-2 0.10 9.52E-2 9.73E-2 0.10 1.40E-3 0.0 0.0 0.0 +dft:tabcd 48 57 72 5.80E-2 6.10E-2 6.30E-2 5.89E-2 6.14E-2 6.38E-2 8.86E-4 0.0 0.0 0.0 +dft:ebf 48 57 72 1.90E-2 2.15E-2 2.30E-2 2.34E-2 2.38E-2 2.47E-2 3.43E-4 0.0 0.0 0.0 +dft:excf 48 57 72 8.00E-3 9.50E-3 1.10E-2 9.85E-3 1.02E-2 1.05E-2 1.45E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 8.65E-4 8.67E-4 8.70E-4 6.69E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.70E-5 4.86E-5 5.13E-5 8.54E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.18E-3 1.18E-3 1.18E-3 9.87E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 4.05E-3 4.06E-3 4.06E-3 6.76E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.23 0.23 0.24 0.24 0.24 0.24 3.95E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.00E-3 1.00E-3 2.66E-3 2.74E-3 2.77E-3 3.05E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.75E-3 6.00E-3 5.95E-3 5.97E-3 5.97E-3 5.97E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.27 0.27 0.27 0.28 0.28 0.28 0.28 0.0 0.0 0.0 +dft:total 1 1 1 0.28 0.28 0.28 0.29 0.29 0.29 0.29 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.13D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 T F F F F 1.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN I Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 8.8 + Time prior to 1st pass: 8.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.7463704030 -3.42D+02 1.78D-02 2.91D-02 8.8 + 5.17D-03 2.54D-03 + d= 0,ls=0.0,diis 2 -341.7668422457 -2.05D-02 3.08D-03 1.01D-03 8.8 + 3.16D-03 1.12D-03 + d= 0,ls=0.0,diis 3 -341.7677976232 -9.55D-04 1.33D-03 7.86D-05 8.9 + 1.62D-03 1.17D-04 + d= 0,ls=0.0,diis 4 -341.7679530077 -1.55D-04 2.27D-04 1.82D-06 8.9 + 3.90D-04 5.41D-06 + d= 0,ls=0.0,diis 5 -341.7679584899 -5.48D-06 2.95D-05 5.90D-08 8.9 + 2.82D-05 2.50D-08 + d= 0,ls=0.0,diis 6 -341.7679585345 -4.46D-08 2.76D-06 5.34D-10 8.9 + 6.09D-07 4.55D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.767958534501 + One electron energy = -471.696982807202 + Coulomb energy = 153.652844420644 + Exchange-Corr. energy = -23.723820147944 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990339 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.006588D+01 + MO Center= -1.6D-19, -9.0D-19, -2.2D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996938 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.586080D+00 + MO Center= -3.1D-17, -3.9D-17, 1.3D-16, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050928 1 P s 1 0.300779 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.489171D+00 + MO Center= 3.7D-17, 1.1D-16, -1.1D-16, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.716605 1 P pz 6 -0.648025 1 P py + 5 -0.252216 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.489171D+00 + MO Center= -5.4D-17, -1.7D-17, 2.8D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.674154 1 P pz 6 0.558632 1 P py + 5 0.480124 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.489171D+00 + MO Center= 9.7D-18, -6.2D-17, -1.7D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.838415 1 P px 6 -0.514846 1 P py + 7 -0.170487 1 P pz + + Vector 6 Occ=1.000000D+00 E=-8.699782D-01 + MO Center= -2.2D-16, 2.0D-16, -3.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.589590 1 P s 4 -0.449393 1 P s + 2 0.347555 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.219602D-01 + MO Center= 4.3D-16, -1.0D-16, 3.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.699835 1 P pz 8 0.331782 1 P px + 13 -0.294798 1 P pz 7 -0.239090 1 P pz + 9 0.175066 1 P py + + Vector 8 Occ=1.000000D+00 E=-4.219602D-01 + MO Center= -7.1D-17, 1.5D-16, 4.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.716994 1 P px 10 -0.341162 1 P pz + 11 -0.302026 1 P px 5 -0.244952 1 P px + + Vector 9 Occ=1.000000D+00 E=-4.219602D-01 + MO Center= 2.2D-16, -2.8D-16, -4.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.774483 1 P py 12 -0.326242 1 P py + 6 -0.264592 1 P py 10 -0.156000 1 P pz + + Vector 10 Occ=0.000000D+00 E= 3.262988D-01 + MO Center= -6.1D-16, -1.9D-16, -6.5D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.237221 1 P px 8 1.089299 1 P px + 5 -0.260384 1 P px 13 0.151470 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.262988D-01 + MO Center= -1.3D-16, -4.8D-17, 2.4D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.236133 1 P pz 10 1.088341 1 P pz + 7 -0.260155 1 P pz + + Vector 12 Occ=0.000000D+00 E= 3.262988D-01 + MO Center= 7.7D-17, 6.7D-16, -8.6D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.244201 1 P py 9 1.095444 1 P py + 6 -0.261853 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.836320D-01 + MO Center= 5.3D-16, -5.8D-16, -1.3D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837465 1 P s 3 1.458178 1 P s + 14 -0.154656 1 P dxx 17 -0.154656 1 P dyy + 19 -0.154656 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.163110D-01 + MO Center= 7.9D-17, -1.7D-16, -4.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.957043 1 P dyy 14 -0.712485 1 P dxx + 19 -0.244559 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 8.163110D-01 + MO Center= 2.2D-17, -1.8D-17, 6.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.946427 1 P dzz 14 -0.698080 1 P dxx + 16 0.323303 1 P dxz 17 -0.248347 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 8.163110D-01 + MO Center= 2.8D-16, 8.1D-16, 4.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.726956 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 8.163110D-01 + MO Center= 5.8D-18, -3.6D-17, -7.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.720111 1 P dyz 16 -0.178146 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 8.163110D-01 + MO Center= 2.9D-16, 1.0D-16, -2.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.683933 1 P dxz 19 -0.200769 1 P dzz + 18 0.190798 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.554765D+00 + MO Center= 1.0D-17, -4.9D-19, 5.9D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.901209 1 P s 14 2.588625 1 P dxx + 17 2.588625 1 P dyy 19 2.588625 1 P dzz + 2 0.625326 1 P s 1 0.201847 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.004404D+01 + MO Center= 6.2D-20, -9.1D-20, -1.5D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997018 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.564758D+00 + MO Center= -2.6D-17, -1.7D-17, -3.9D-17, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051028 1 P s 1 0.300585 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.449902D+00 + MO Center= 2.9D-18, 1.2D-16, -3.0D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.805997 1 P py 7 0.540808 1 P pz + 5 0.231685 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.449902D+00 + MO Center= 2.3D-17, -2.1D-17, -1.5D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.944524 1 P px 7 -0.316477 1 P pz + + Vector 5 Occ=1.000000D+00 E=-5.449902D+00 + MO Center= -4.1D-17, 1.4D-20, -1.3D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.776629 1 P pz 6 -0.585364 1 P py + 5 0.223560 1 P px + + Vector 6 Occ=1.000000D+00 E=-6.283605D-01 + MO Center= 9.1D-17, 6.1D-17, 2.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.593433 1 P s 4 -0.484429 1 P s + 2 0.347557 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.746562D-02 + MO Center= -1.8D-17, 5.6D-17, -2.7D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.586628 1 P py 9 -0.433191 1 P py + 11 -0.276881 1 P px 8 0.204460 1 P px + 6 0.175213 1 P py + + Vector 8 Occ=0.000000D+00 E=-1.746562D-02 + MO Center= -6.1D-17, 1.1D-17, 6.2D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.559764 1 P px 8 -0.413353 1 P px + 12 0.257234 1 P py 13 -0.204187 1 P pz + 9 -0.189952 1 P py 5 0.167189 1 P px + 10 0.150780 1 P pz + + Vector 9 Occ=0.000000D+00 E=-1.746562D-02 + MO Center= -9.4D-17, 4.8D-17, -3.0D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.615714 1 P pz 10 -0.454669 1 P pz + 7 0.183900 1 P pz 11 0.176631 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.866841D-01 + MO Center= 2.0D-16, -2.7D-16, 5.4D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.206256 1 P pz 13 1.062417 1 P pz + 7 -0.310135 1 P pz 8 0.275089 1 P px + 9 0.275731 1 P py 11 0.242286 1 P px + 12 0.242852 1 P py + + Vector 11 Occ=0.000000D+00 E= 3.866841D-01 + MO Center= -9.3D-17, -2.7D-17, -1.1D-17, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.235627 1 P px 11 1.088287 1 P px + 5 -0.317687 1 P px 10 -0.282773 1 P pz + 13 -0.249054 1 P pz + + Vector 12 Occ=0.000000D+00 E= 3.866841D-01 + MO Center= -1.8D-16, 2.9D-15, -5.6D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.237218 1 P py 12 1.089687 1 P py + 6 -0.318096 1 P py 10 -0.267845 1 P pz + 13 -0.235907 1 P pz + + Vector 13 Occ=0.000000D+00 E= 4.101962D-01 + MO Center= 3.9D-16, -2.9D-15, 2.4D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.828477 1 P s 3 1.433403 1 P s + 14 -0.170811 1 P dxx 17 -0.170811 1 P dyy + 19 -0.170811 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.282084D-01 + MO Center= -2.4D-17, -1.0D-17, -4.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.940629 1 P dzz 17 -0.760284 1 P dyy + 14 -0.180345 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 9.282084D-01 + MO Center= 1.3D-16, -1.3D-16, 7.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.499670 1 P dxy 16 -0.820426 1 P dxz + 18 0.235396 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 9.282084D-01 + MO Center= 2.0D-16, 1.0D-16, 1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.973888 1 P dxx 17 -0.647964 1 P dyy + 19 -0.325924 1 P dzz 16 -0.200042 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 9.282084D-01 + MO Center= -8.0D-17, 2.5D-16, -9.2D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.500311 1 P dyz 16 -0.614731 1 P dxz + 15 -0.587538 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 9.282084D-01 + MO Center= -6.5D-17, 1.2D-17, 1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.379309 1 P dxz 18 0.825704 1 P dyz + 15 0.635557 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.575903D+00 + MO Center= -9.2D-20, 4.2D-18, 5.7D-18, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.906980 1 P s 14 2.587767 1 P dxx + 17 2.587767 1 P dyy 19 2.587767 1 P dzz + 2 0.624962 1 P s 1 0.202132 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 8 7 11 + overlap 1.000 1.000 0.883 0.929 0.879 1.000 0.951 0.885 0.898 0.907 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 16 14 15 17 18 19 + overlap 0.898 0.949 1.000 0.810 0.813 0.846 0.903 0.820 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7504 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.68E-4 2.71E-4 2.72E-4 4.54E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.52E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 7.50E-2 7.72E-2 8.00E-2 8.01E-2 8.01E-2 8.01E-2 1.33E-2 0.0 0.0 0.0 +dft:xcrho 42 57 66 1.40E-2 1.60E-2 2.00E-2 1.57E-2 1.61E-2 1.67E-2 2.52E-4 0.0 0.0 0.0 +dft:tabcd 42 57 66 1.20E-2 1.27E-2 1.30E-2 1.13E-2 1.18E-2 1.25E-2 1.90E-4 0.0 0.0 0.0 +dft:ebf 42 57 66 7.00E-3 7.75E-3 8.00E-3 7.56E-3 7.74E-3 7.99E-3 1.21E-4 0.0 0.0 0.0 +dft:excf 42 57 66 6.00E-3 9.50E-3 1.20E-2 9.36E-3 9.58E-3 9.93E-3 1.50E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 8.55E-4 8.58E-4 8.59E-4 6.61E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.65E-5 4.89E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.17E-3 1.17E-3 1.17E-3 9.76E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 4.04E-3 4.05E-3 4.05E-3 6.75E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 7.50E-2 7.72E-2 8.00E-2 8.08E-2 8.08E-2 8.08E-2 1.35E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 0.0 0.0 2.54E-3 2.62E-3 2.65E-3 2.91E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.00E-3 6.00E-3 5.90E-3 5.92E-3 5.92E-3 5.92E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 3.78D-05s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 1.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 8.9 + Time prior to 1st pass: 8.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -342.0478931818 -3.42D+02 1.81D-02 3.05D-02 9.0 + 5.40D-03 2.77D-03 + d= 0,ls=0.0,diis 2 -342.0692820293 -2.14D-02 3.16D-03 1.06D-03 9.0 + 3.20D-03 1.15D-03 + d= 0,ls=0.0,diis 3 -342.0702729502 -9.91D-04 1.36D-03 8.25D-05 9.0 + 1.64D-03 1.21D-04 + d= 0,ls=0.0,diis 4 -342.0704345963 -1.62D-04 2.35D-04 1.93D-06 9.0 + 4.03D-04 5.75D-06 + d= 0,ls=0.0,diis 5 -342.0704404464 -5.85D-06 3.02D-05 6.18D-08 9.0 + 2.90D-05 2.63D-08 + d= 0,ls=0.0,diis 6 -342.0704404933 -4.68D-08 2.82D-06 5.59D-10 9.0 + 6.15D-07 4.75D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -342.070440493289 + One electron energy = -471.736256144599 + Coulomb energy = 153.695567682910 + Exchange-Corr. energy = -24.029752031601 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990501 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.008454D+01 + MO Center= -8.7D-19, 3.8D-18, -3.5D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996938 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.604316D+00 + MO Center= 2.5D-18, 2.8D-17, 1.6D-16, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050946 1 P s 1 0.300784 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.507458D+00 + MO Center= 2.9D-17, -3.2D-17, -3.6D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.965152 1 P py 7 -0.250629 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.507458D+00 + MO Center= -9.6D-17, -1.4D-17, -4.1D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.713896 1 P px 7 0.684225 1 P pz + + Vector 5 Occ=1.000000D+00 E=-5.507458D+00 + MO Center= 6.8D-17, -2.5D-17, -3.9D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.696194 1 P px 7 -0.682723 1 P pz + 6 -0.215157 1 P py + + Vector 6 Occ=1.000000D+00 E=-8.885268D-01 + MO Center= -5.1D-17, -1.1D-16, -4.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.590404 1 P s 4 -0.448000 1 P s + 2 0.347549 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.401606D-01 + MO Center= 9.5D-17, 1.8D-16, -2.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.746742 1 P py 12 -0.310990 1 P py + 10 -0.277047 1 P pz 6 -0.254864 1 P py + + Vector 8 Occ=1.000000D+00 E=-4.401606D-01 + MO Center= 2.8D-16, 3.0D-16, 1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.770576 1 P px 11 -0.320917 1 P px + 5 -0.262998 1 P px 10 0.188500 1 P pz + + Vector 9 Occ=1.000000D+00 E=-4.401606D-01 + MO Center= -1.2D-16, 6.8D-17, 3.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.722560 1 P pz 13 -0.300919 1 P pz + 9 0.267762 1 P py 7 -0.246610 1 P pz + 8 -0.201472 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.101745D-01 + MO Center= -3.3D-16, -1.4D-16, 1.9D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.184089 1 P px 8 1.040222 1 P px + 13 -0.386516 1 P pz 10 -0.339554 1 P pz + 5 -0.248467 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.101745D-01 + MO Center= -2.9D-17, -5.3D-17, 9.5D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.151540 1 P pz 10 1.011628 1 P pz + 11 0.354400 1 P px 12 -0.325470 1 P py + 8 0.311340 1 P px 9 -0.285925 1 P py + 7 -0.241637 1 P pz + + Vector 12 Occ=0.000000D+00 E= 3.101745D-01 + MO Center= -8.9D-17, -6.8D-16, -1.5D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.202303 1 P py 9 1.056223 1 P py + 13 0.286592 1 P pz 6 -0.252289 1 P py + 10 0.251771 1 P pz 11 0.172941 1 P px + 8 0.151929 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.666114D-01 + MO Center= 2.0D-16, 8.0D-16, -7.9D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837805 1 P s 3 1.458079 1 P s + 14 -0.154483 1 P dxx 17 -0.154483 1 P dyy + 19 -0.154483 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 7.979094D-01 + MO Center= -6.2D-17, 7.5D-16, -2.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.613021 1 P dxy 16 -0.559755 1 P dxz + 18 -0.237595 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 7.979094D-01 + MO Center= 2.3D-16, 3.9D-17, 5.2D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.912427 1 P dxx 17 -0.783923 1 P dyy + 15 0.220442 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 7.979094D-01 + MO Center= -1.5D-17, -8.9D-17, 7.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.990853 1 P dzz 17 -0.609343 1 P dyy + 14 -0.381510 1 P dxx + + Vector 17 Occ=0.000000D+00 E= 7.979094D-01 + MO Center= 8.4D-16, -2.5D-16, -5.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.623354 1 P dxz 15 0.504924 1 P dxy + 18 -0.251422 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 7.979094D-01 + MO Center= 1.5D-17, 2.2D-16, -6.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.696154 1 P dyz 15 0.307278 1 P dxy + 16 0.167369 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.536719D+00 + MO Center= -1.2D-17, 6.5D-18, 9.9D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.901150 1 P s 14 2.588632 1 P dxx + 17 2.588632 1 P dyy 19 2.588632 1 P dzz + 2 0.625316 1 P s 1 0.201839 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.006261D+01 + MO Center= -5.3D-18, -3.2D-18, -2.6D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997018 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.582864D+00 + MO Center= 1.0D-17, 8.5D-17, 8.1D-17, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051062 1 P s 1 0.300595 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.467967D+00 + MO Center= -1.4D-17, -7.3D-19, -2.3D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.982751 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.467967D+00 + MO Center= -1.6D-17, 2.4D-17, -1.4D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.965692 1 P pz 6 -0.191099 1 P py + 5 0.163534 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.467967D+00 + MO Center= 1.5D-17, -9.7D-17, 1.8D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.975422 1 P py 7 0.202722 1 P pz + + Vector 6 Occ=1.000000D+00 E=-6.446205D-01 + MO Center= 1.7D-17, -5.6D-18, 3.3D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.595104 1 P s 4 -0.482803 1 P s + 2 0.347600 1 P s + + Vector 7 Occ=0.000000D+00 E=-3.256074D-02 + MO Center= -2.2D-17, 8.9D-18, -1.4D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.469472 1 P px 13 0.405706 1 P pz + 8 -0.352204 1 P px 10 -0.304366 1 P pz + 12 0.175920 1 P py + + Vector 8 Occ=0.000000D+00 E=-3.256074D-02 + MO Center= -6.8D-17, 1.1D-17, 7.4D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.615965 1 P py 9 -0.462105 1 P py + 6 0.186229 1 P py 13 -0.172976 1 P pz + + Vector 9 Occ=0.000000D+00 E=-3.256074D-02 + MO Center= -3.0D-17, -7.0D-18, 8.0D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.470565 1 P pz 11 0.434661 1 P px + 10 0.353024 1 P pz 8 -0.326088 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.722473D-01 + MO Center= 1.3D-16, 1.1D-16, -2.9D-17, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.197984 1 P px 11 1.058810 1 P px + 9 0.369704 1 P py 12 0.326754 1 P py + 5 -0.307726 1 P px 10 0.174589 1 P pz + 13 0.154306 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.722473D-01 + MO Center= -2.0D-16, 8.0D-16, 9.5D-17, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.210547 1 P py 12 1.069914 1 P py + 8 -0.363567 1 P px 11 -0.321330 1 P px + 6 -0.310953 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.722473D-01 + MO Center= 4.4D-16, 6.0D-17, -2.6D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.251848 1 P pz 13 1.106417 1 P pz + 7 -0.321562 1 P pz 8 -0.187033 1 P px + 11 -0.165305 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.951382D-01 + MO Center= -4.5D-16, -7.4D-16, 2.7D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.828909 1 P s 3 1.433896 1 P s + 14 -0.170355 1 P dxx 17 -0.170355 1 P dyy + 19 -0.170355 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.119522D-01 + MO Center= 3.7D-16, -2.6D-16, -1.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.904213 1 P dyy 14 -0.643073 1 P dxx + 15 -0.513451 1 P dxy 16 0.365400 1 P dxz + 19 -0.261140 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 9.119522D-01 + MO Center= 1.6D-16, -2.3D-16, -1.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.265867 1 P dxy 14 -0.535762 1 P dxx + 16 0.526112 1 P dxz 19 0.517733 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 9.119522D-01 + MO Center= -2.2D-16, -1.7D-16, -6.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.992497 1 P dxy 19 -0.813346 1 P dzz + 14 0.463522 1 P dxx 17 0.349823 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 9.119522D-01 + MO Center= 4.7D-17, 2.3D-17, 1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.585381 1 P dxz 15 -0.384585 1 P dxy + 14 0.290711 1 P dxx 17 -0.243957 1 P dyy + 18 0.215020 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 9.119522D-01 + MO Center= 3.7D-17, -2.0D-16, -3.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.713973 1 P dyz 16 -0.246486 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.559113D+00 + MO Center= 6.4D-18, 1.2D-18, -1.1D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.906689 1 P s 14 2.587796 1 P dxx + 17 2.587796 1 P dyy 19 2.587796 1 P dzz + 2 0.624898 1 P s 1 0.202103 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 7 9 10 + overlap 1.000 1.000 0.891 0.754 0.769 1.000 0.955 0.847 0.841 0.808 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 15 14 16 17 18 19 + overlap 0.838 0.839 1.000 0.605 0.862 0.794 0.737 0.952 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7504 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.66E-4 2.69E-4 2.71E-4 4.51E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.42E-2 2.50E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 7.30E-2 7.65E-2 7.90E-2 8.04E-2 8.04E-2 8.04E-2 1.34E-2 0.0 0.0 0.0 +dft:xcrho 42 57 66 1.50E-2 1.60E-2 1.70E-2 1.58E-2 1.61E-2 1.64E-2 2.49E-4 0.0 0.0 0.0 +dft:tabcd 42 57 66 1.20E-2 1.27E-2 1.40E-2 1.14E-2 1.18E-2 1.29E-2 1.95E-4 0.0 0.0 0.0 +dft:ebf 42 57 66 8.00E-3 8.75E-3 1.00E-2 7.55E-3 7.79E-3 8.15E-3 1.24E-4 0.0 0.0 0.0 +dft:excf 42 57 66 7.00E-3 8.00E-3 9.00E-3 9.20E-3 9.43E-3 9.78E-3 1.48E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.45E-4 8.49E-4 8.54E-4 6.57E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.58E-5 4.71E-5 4.96E-5 8.27E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.17E-3 1.17E-3 1.17E-3 9.79E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.50E-3 4.00E-3 4.05E-3 4.05E-3 4.05E-3 6.74E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 7.40E-2 7.75E-2 8.00E-2 8.12E-2 8.12E-2 8.12E-2 1.35E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.00E-3 1.00E-3 2.56E-3 2.64E-3 2.67E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.75E-3 6.00E-3 6.00E-3 6.01E-3 6.02E-3 6.02E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.89D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 T F F F F 1.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN II Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 9.1 + Time prior to 1st pass: 9.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.7496999652 -3.42D+02 1.79D-02 2.96D-02 9.1 + 5.14D-03 2.55D-03 + d= 0,ls=0.0,diis 2 -341.7705245314 -2.08D-02 3.13D-03 1.03D-03 9.1 + 3.24D-03 1.15D-03 + d= 0,ls=0.0,diis 3 -341.7715185232 -9.94D-04 1.35D-03 8.05D-05 9.1 + 1.65D-03 1.20D-04 + d= 0,ls=0.0,diis 4 -341.7716773660 -1.59D-04 2.23D-04 1.80D-06 9.1 + 3.82D-04 5.20D-06 + d= 0,ls=0.0,diis 5 -341.7716825772 -5.21D-06 2.88D-05 5.68D-08 9.1 + 2.68D-05 2.28D-08 + d= 0,ls=0.0,diis 6 -341.7716826188 -4.16D-08 2.69D-06 5.12D-10 9.2 + 5.82D-07 4.27D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.771682618770 + One electron energy = -471.706560920074 + Coulomb energy = 153.663396923134 + Exchange-Corr. energy = -23.728518621830 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990417 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.006500D+01 + MO Center= -2.3D-19, -6.8D-19, 4.6D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996937 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.585534D+00 + MO Center= 3.2D-17, -4.6D-17, -1.9D-17, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050901 1 P s 1 0.300771 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.488679D+00 + MO Center= -4.8D-17, 4.5D-17, 8.0D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.686407 1 P pz 5 -0.594590 1 P px + 6 0.415136 1 P py + + Vector 4 Occ=1.000000D+00 E=-5.488679D+00 + MO Center= 2.2D-17, -1.8D-17, 7.0D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.789888 1 P px 6 0.451992 1 P py + 7 0.410866 1 P pz + + Vector 5 Occ=1.000000D+00 E=-5.488679D+00 + MO Center= 8.7D-18, 2.0D-17, -3.7D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.787652 1 P py 7 -0.597549 1 P pz + + Vector 6 Occ=1.000000D+00 E=-8.717295D-01 + MO Center= 1.3D-16, -1.8D-17, 2.8D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.589594 1 P s 4 -0.448601 1 P s + 2 0.347551 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.235157D-01 + MO Center= 1.9D-16, 1.9D-16, -1.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.536648 1 P px 9 0.538636 1 P py + 10 0.232800 1 P pz 11 -0.224854 1 P px + 12 -0.225687 1 P py 5 -0.183290 1 P px + 6 -0.183969 1 P py + + Vector 8 Occ=1.000000D+00 E=-4.235157D-01 + MO Center= 2.2D-16, -2.1D-16, 1.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.623188 1 P pz 9 -0.456711 1 P py + 13 -0.261114 1 P pz 7 -0.212847 1 P pz + 12 0.191361 1 P py 8 0.188061 1 P px + 6 0.155988 1 P py + + Vector 9 Occ=1.000000D+00 E=-4.235157D-01 + MO Center= 1.2D-16, 3.1D-18, -9.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.555839 1 P px 10 -0.435610 1 P pz + 9 -0.365516 1 P py 11 -0.232895 1 P px + 5 -0.189845 1 P px 13 0.182520 1 P pz + 12 0.153150 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.255170D-01 + MO Center= 6.8D-17, -9.6D-17, 5.4D-18, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.158748 1 P pz 10 1.019154 1 P pz + 11 -0.461590 1 P px 8 -0.405982 1 P px + 7 -0.243569 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.255170D-01 + MO Center= -3.1D-16, -2.0D-16, -1.5D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.154614 1 P px 8 1.015518 1 P px + 13 0.456924 1 P pz 10 0.401878 1 P pz + 5 -0.242700 1 P px + + Vector 12 Occ=0.000000D+00 E= 3.255170D-01 + MO Center= 1.7D-16, -2.0D-16, 7.1D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.241402 1 P py 9 1.091851 1 P py + 6 -0.260943 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.827299D-01 + MO Center= 1.7D-16, 3.6D-16, 1.7D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837659 1 P s 3 1.457750 1 P s + 14 -0.154721 1 P dxx 17 -0.154721 1 P dyy + 19 -0.154721 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.145044D-01 + MO Center= 2.2D-16, 2.4D-16, 4.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.261580 1 P dxz 17 -0.595049 1 P dyy + 18 0.545402 1 P dyz 14 0.312687 1 P dxx + 19 0.282362 1 P dzz 15 -0.218593 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 8.145044D-01 + MO Center= 3.2D-16, 1.6D-17, -2.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.873435 1 P dxz 17 0.780160 1 P dyy + 14 -0.578955 1 P dxx 18 0.454347 1 P dyz + 15 -0.249073 1 P dxy 19 -0.201204 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 8.145044D-01 + MO Center= 2.2D-17, -6.8D-18, -1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.927969 1 P dzz 14 -0.750317 1 P dxx + 18 -0.238581 1 P dyz 17 -0.177652 1 P dyy + 15 0.159059 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 8.145044D-01 + MO Center= 2.3D-16, 2.5D-16, 7.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.565107 1 P dxy 16 0.558771 1 P dxz + 18 -0.443846 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 8.145044D-01 + MO Center= -6.2D-17, 1.9D-16, 4.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.497393 1 P dyz 15 0.644454 1 P dxy + 16 -0.571706 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.553882D+00 + MO Center= 6.0D-19, 2.5D-19, -3.2D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.901317 1 P s 14 2.588618 1 P dxx + 17 2.588618 1 P dyy 19 2.588618 1 P dzz + 2 0.625384 1 P s 1 0.201864 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.004289D+01 + MO Center= -6.3D-18, -8.8D-19, 1.8D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997018 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.563671D+00 + MO Center= -7.2D-17, 3.3D-17, -3.9D-17, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051046 1 P s 1 0.300591 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.448788D+00 + MO Center= 5.5D-17, -1.4D-17, 1.0D-16, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.708382 1 P pz 6 0.659859 1 P py + 5 0.242090 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.448788D+00 + MO Center= 2.4D-18, -1.0D-16, 7.2D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.743032 1 P py 7 -0.580440 1 P pz + 5 -0.326833 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.448788D+00 + MO Center= 7.4D-18, -1.6D-18, 2.8D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.911262 1 P px 7 -0.396372 1 P pz + + Vector 6 Occ=1.000000D+00 E=-6.254299D-01 + MO Center= -3.5D-16, 5.0D-17, 6.2D-19, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.591819 1 P s 4 -0.487259 1 P s + 2 0.347517 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.608181D-02 + MO Center= 9.4D-17, -2.0D-16, 1.2D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.588750 1 P py 9 -0.427105 1 P py + 11 -0.276134 1 P px 8 0.200320 1 P px + 6 0.173404 1 P py + + Vector 8 Occ=0.000000D+00 E=-1.608181D-02 + MO Center= 3.2D-17, 1.1D-17, 9.1D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.605332 1 P pz 10 -0.439134 1 P pz + 11 0.190507 1 P px 7 0.178287 1 P pz + 12 0.156125 1 P py + + Vector 9 Occ=0.000000D+00 E=-1.608181D-02 + MO Center= 2.9D-16, 1.2D-16, -1.6D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.560849 1 P px 8 -0.406865 1 P px + 12 0.236839 1 P py 13 -0.237592 1 P pz + 9 -0.171814 1 P py 10 0.172360 1 P pz + 5 0.165186 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.879848D-01 + MO Center= -3.2D-16, 8.6D-16, -4.1D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.067426 1 P py 12 0.936485 1 P py + 10 -0.492729 1 P pz 8 -0.479047 1 P px + 13 -0.432286 1 P pz 11 -0.420283 1 P px + 6 -0.274643 1 P py + + Vector 11 Occ=0.000000D+00 E= 3.879848D-01 + MO Center= -2.4D-17, 1.6D-17, 6.4D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.090125 1 P pz 13 0.956400 1 P pz + 8 -0.608564 1 P px 11 -0.533912 1 P px + 7 -0.280484 1 P pz 9 0.230091 1 P py + 12 0.201866 1 P py 5 0.156580 1 P px + + Vector 12 Occ=0.000000D+00 E= 3.879848D-01 + MO Center= -2.5D-15, -1.6D-15, -9.1D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.005897 1 P px 11 0.882504 1 P px + 9 0.647554 1 P py 12 0.568118 1 P py + 10 0.424865 1 P pz 13 0.372747 1 P pz + 5 -0.258812 1 P px 6 -0.166612 1 P py + + Vector 13 Occ=0.000000D+00 E= 4.112261D-01 + MO Center= 3.1D-15, 7.9D-16, 8.7D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.827722 1 P s 3 1.433647 1 P s + 14 -0.171119 1 P dxx 17 -0.171119 1 P dyy + 19 -0.171119 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.314203D-01 + MO Center= 1.8D-17, -4.8D-17, -1.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.968859 1 P dyy 19 -0.696873 1 P dzz + 14 -0.271986 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 9.314203D-01 + MO Center= 1.8D-16, -7.8D-17, 1.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.917746 1 P dxy 14 0.761903 1 P dxx + 19 -0.555965 1 P dzz 16 0.539512 1 P dxz + 17 -0.205938 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 9.314203D-01 + MO Center= 1.0D-17, -9.2D-17, -8.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.427152 1 P dxy 14 -0.536982 1 P dxx + 19 0.404260 1 P dzz 18 0.151692 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 9.314203D-01 + MO Center= 5.2D-17, 1.3D-17, 2.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.199818 1 P dyz 16 1.172343 1 P dxz + 14 -0.213076 1 P dxx 19 0.178063 1 P dzz + 15 -0.171411 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 9.314203D-01 + MO Center= -4.3D-17, -7.0D-17, -1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.238854 1 P dyz 16 1.153151 1 P dxz + 15 -0.302538 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.578182D+00 + MO Center= 7.1D-18, -1.1D-17, 2.0D-18, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.907081 1 P s 14 2.587748 1 P dxx + 17 2.587748 1 P dyy 19 2.587748 1 P dzz + 2 0.624921 1 P s 1 0.202129 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 7 7 11 + overlap 1.000 1.000 0.779 0.783 0.981 1.000 0.692 0.670 0.631 0.944 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 10 13 18 14 15 16 17 19 + overlap 0.873 0.858 1.000 0.725 0.719 0.662 0.688 0.845 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.66E-4 2.69E-4 2.71E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.60E-2 2.65E-2 2.70E-2 2.61E-2 2.61E-2 2.61E-2 2.61E-2 0.0 0.0 0.0 +dft: xc 6 6 6 7.80E-2 8.05E-2 8.30E-2 8.63E-2 8.63E-2 8.63E-2 1.44E-2 0.0 0.0 0.0 +dft:xcrho 42 57 66 1.30E-2 1.45E-2 1.70E-2 1.57E-2 1.61E-2 1.66E-2 2.51E-4 0.0 0.0 0.0 +dft:tabcd 42 57 66 1.10E-2 1.25E-2 1.40E-2 1.17E-2 1.21E-2 1.26E-2 1.90E-4 0.0 0.0 0.0 +dft:ebf 42 57 66 7.00E-3 8.25E-3 9.00E-3 7.70E-3 7.80E-3 7.93E-3 1.20E-4 0.0 0.0 0.0 +dft:excf 42 57 66 1.40E-2 1.47E-2 1.60E-2 1.53E-2 1.57E-2 1.62E-2 2.46E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.42E-4 8.43E-4 8.45E-4 6.50E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.67E-5 4.79E-5 4.94E-5 8.23E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.18E-3 1.18E-3 1.18E-3 9.81E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.75E-3 3.00E-3 4.05E-3 4.05E-3 4.05E-3 6.75E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 7.80E-2 8.12E-2 8.40E-2 8.70E-2 8.70E-2 8.70E-2 1.45E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.00E-3 2.00E-3 2.56E-3 2.64E-3 2.67E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.75E-3 6.00E-3 6.22E-3 6.24E-3 6.24E-3 6.24E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.51D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 T F F F F 1.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN III Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 9.2 + Time prior to 1st pass: 9.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.7498607206 -3.42D+02 1.79D-02 2.96D-02 9.2 + 5.14D-03 2.55D-03 + d= 0,ls=0.0,diis 2 -341.7706989854 -2.08D-02 3.13D-03 1.03D-03 9.2 + 3.25D-03 1.16D-03 + d= 0,ls=0.0,diis 3 -341.7716944242 -9.95D-04 1.35D-03 8.05D-05 9.3 + 1.65D-03 1.20D-04 + d= 0,ls=0.0,diis 4 -341.7718532951 -1.59D-04 2.23D-04 1.79D-06 9.3 + 3.81D-04 5.18D-06 + d= 0,ls=0.0,diis 5 -341.7718584852 -5.19D-06 2.87D-05 5.66D-08 9.3 + 2.67D-05 2.27D-08 + d= 0,ls=0.0,diis 6 -341.7718585266 -4.14D-08 2.69D-06 5.11D-10 9.3 + 5.81D-07 4.26D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.771858526598 + One electron energy = -471.706880806551 + Coulomb energy = 153.663751071654 + Exchange-Corr. energy = -23.728728791702 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990420 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.006497D+01 + MO Center= -7.2D-19, 3.4D-18, 2.9D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996937 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.585515D+00 + MO Center= -1.1D-16, -1.5D-17, -1.9D-16, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050900 1 P s 1 0.300770 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.488662D+00 + MO Center= 6.7D-17, -1.1D-16, 1.7D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.802545 1 P py 7 -0.450885 1 P pz + 5 -0.386851 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.488662D+00 + MO Center= -2.9D-18, 1.9D-17, 3.6D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.885928 1 P px 6 0.457423 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.488662D+00 + MO Center= -3.8D-17, 6.8D-17, 1.4D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.889274 1 P pz 6 0.379098 1 P py + 5 -0.250012 1 P px + + Vector 6 Occ=1.000000D+00 E=-8.718078D-01 + MO Center= 1.2D-17, -2.4D-16, -4.8D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.589586 1 P s 4 -0.448575 1 P s + 2 0.347551 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.235876D-01 + MO Center= 1.3D-16, 2.2D-16, -6.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.510616 1 P px 9 0.458254 1 P py + 10 0.402064 1 P pz 11 -0.213905 1 P px + 12 -0.191970 1 P py 5 -0.174397 1 P px + 13 -0.168431 1 P pz 6 -0.156514 1 P py + + Vector 8 Occ=1.000000D+00 E=-4.235876D-01 + MO Center= 7.1D-17, 2.7D-17, -1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.606291 1 P px 10 -0.397423 1 P pz + 9 -0.326876 1 P py 11 -0.253985 1 P px + 5 -0.207074 1 P px 13 0.166487 1 P pz + + Vector 9 Occ=1.000000D+00 E=-4.235876D-01 + MO Center= 2.7D-16, -9.8D-17, 1.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.561726 1 P py 10 -0.559268 1 P pz + 12 -0.235316 1 P py 13 0.234286 1 P pz + 6 -0.191854 1 P py 7 0.191014 1 P pz + + Vector 10 Occ=0.000000D+00 E= 3.254778D-01 + MO Center= 3.9D-16, -8.4D-17, 2.2D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.227726 1 P px 8 1.079782 1 P px + 5 -0.258057 1 P px 12 -0.168357 1 P py + + Vector 11 Occ=0.000000D+00 E= 3.254778D-01 + MO Center= -2.1D-17, 5.1D-16, -5.0D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.910180 1 P pz 12 0.853291 1 P py + 10 -0.800501 1 P pz 9 0.750467 1 P py + 7 0.191311 1 P pz 6 -0.179354 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.254778D-01 + MO Center= -2.5D-16, -5.0D-16, -3.0D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.894526 1 P py 13 0.840968 1 P pz + 9 0.786734 1 P py 10 0.739629 1 P pz + 11 0.221859 1 P px 8 0.195124 1 P px + 6 -0.188021 1 P py 7 -0.176764 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.826834D-01 + MO Center= -2.9D-16, -6.1D-17, 1.1D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837665 1 P s 3 1.457731 1 P s + 14 -0.154725 1 P dxx 17 -0.154725 1 P dyy + 19 -0.154725 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.144236D-01 + MO Center= 1.8D-17, 1.1D-17, -3.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.964333 1 P dyy 14 -0.710375 1 P dxx + 19 -0.253959 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 8.144236D-01 + MO Center= -5.4D-17, 3.9D-17, 1.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.962836 1 P dzz 14 -0.701214 1 P dxx + 17 -0.261621 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 8.144236D-01 + MO Center= 5.5D-16, -1.0D-16, -5.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.692479 1 P dxz 15 0.344202 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 8.144236D-01 + MO Center= 3.9D-16, 3.4D-16, -3.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.482151 1 P dxy 18 -0.836028 1 P dyz + 16 -0.311939 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 8.144236D-01 + MO Center= 4.4D-17, 2.0D-16, 7.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.516761 1 P dyz 15 0.818389 1 P dxy + 16 -0.161617 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.553841D+00 + MO Center= 4.9D-18, 8.3D-19, -8.1D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.901323 1 P s 14 2.588618 1 P dxx + 17 2.588618 1 P dyy 19 2.588618 1 P dzz + 2 0.625387 1 P s 1 0.201865 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.004285D+01 + MO Center= 2.3D-18, -6.2D-19, -5.7D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997018 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.563635D+00 + MO Center= 6.9D-18, 5.0D-17, -1.2D-16, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051047 1 P s 1 0.300592 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.448751D+00 + MO Center= -1.6D-17, -6.9D-17, 7.0D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.856506 1 P py 5 0.496128 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.448751D+00 + MO Center= 9.5D-18, 1.2D-17, 1.0D-16, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.901628 1 P pz 5 0.414208 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.448751D+00 + MO Center= -3.8D-17, 3.0D-17, 7.7D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.760340 1 P px 6 -0.500899 1 P py + 7 -0.408426 1 P pz + + Vector 6 Occ=1.000000D+00 E=-6.253028D-01 + MO Center= -2.2D-16, 1.7D-17, 3.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.591763 1 P s 4 -0.487375 1 P s + 2 0.347516 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.602297D-02 + MO Center= -1.4D-16, 2.0D-17, -1.2D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.435889 1 P pz 12 0.381813 1 P py + 10 -0.315951 1 P pz 11 -0.302637 1 P px + 9 -0.276754 1 P py 8 0.219365 1 P px + + Vector 8 Occ=0.000000D+00 E=-1.602297D-02 + MO Center= 7.7D-17, 1.8D-16, -1.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.529000 1 P py 9 -0.383442 1 P py + 13 -0.342032 1 P pz 10 0.247919 1 P pz + 11 0.174766 1 P px 6 0.155704 1 P py + + Vector 9 Occ=0.000000D+00 E=-1.602297D-02 + MO Center= -6.3D-17, -9.9D-18, -2.2D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.552483 1 P px 8 -0.400463 1 P px + 13 0.346965 1 P pz 10 -0.251495 1 P pz + 5 0.162616 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.880316D-01 + MO Center= -8.2D-16, -1.1D-17, -2.4D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.253839 1 P px 11 1.099831 1 P px + 5 -0.322618 1 P px 10 0.164603 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.880316D-01 + MO Center= -3.1D-16, -5.7D-17, 4.1D-17, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.258229 1 P pz 13 1.103682 1 P pz + 7 -0.323747 1 P pz 8 -0.167533 1 P px + + Vector 12 Occ=0.000000D+00 E= 3.880316D-01 + MO Center= -1.2D-16, -5.8D-16, -6.5D-17, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.264326 1 P py 12 1.109030 1 P py + 6 -0.325316 1 P py + + Vector 13 Occ=0.000000D+00 E= 4.112640D-01 + MO Center= 1.0D-15, 6.8D-16, -2.9D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.827691 1 P s 3 1.433661 1 P s + 14 -0.171130 1 P dxx 17 -0.171130 1 P dyy + 19 -0.171130 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.315600D-01 + MO Center= 2.7D-16, -3.0D-17, 8.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.559537 1 P dxy 18 0.500058 1 P dyz + 14 -0.282859 1 P dxx 16 -0.258293 1 P dxz + 19 0.193974 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 9.315600D-01 + MO Center= -9.7D-17, -5.1D-16, -4.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.964444 1 P dyy 14 -0.665208 1 P dxx + 19 -0.299235 1 P dzz 15 -0.228018 1 P dxy + 18 -0.153653 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 9.315600D-01 + MO Center= -3.9D-16, -2.4D-16, 3.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.927485 1 P dzz 14 -0.680754 1 P dxx + 18 -0.338656 1 P dyz 15 -0.322737 1 P dxy + 17 -0.246731 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 9.315600D-01 + MO Center= 4.3D-16, 4.7D-17, 1.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.707206 1 P dxz 15 0.283802 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 9.315600D-01 + MO Center= -4.8D-18, 5.4D-17, 3.7D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.615933 1 P dyz 15 -0.575456 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.578275D+00 + MO Center= 3.7D-18, 7.3D-19, -2.4D-18, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.907083 1 P s 14 2.587747 1 P dxx + 17 2.587747 1 P dyy 19 2.587747 1 P dzz + 2 0.624918 1 P s 1 0.202128 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 9 7 8 10 + overlap 1.000 1.000 0.655 0.827 0.746 1.000 0.817 0.893 0.885 0.911 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 16 17 18 14 19 + overlap 0.684 0.653 1.000 0.986 0.946 0.998 0.749 0.684 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.64E-4 2.67E-4 2.69E-4 4.48E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.50E-2 2.60E-2 2.67E-2 2.67E-2 2.67E-2 2.67E-2 0.0 0.0 0.0 +dft: xc 6 6 6 8.50E-2 8.65E-2 8.90E-2 8.96E-2 8.96E-2 8.96E-2 1.49E-2 0.0 0.0 0.0 +dft:xcrho 48 57 66 7.00E-3 1.17E-2 1.70E-2 1.53E-2 1.60E-2 1.74E-2 2.63E-4 0.0 0.0 0.0 +dft:tabcd 48 57 66 8.00E-3 1.12E-2 1.30E-2 1.16E-2 1.23E-2 1.33E-2 2.02E-4 0.0 0.0 0.0 +dft:ebf 48 57 66 8.00E-3 1.12E-2 1.40E-2 7.33E-3 7.76E-3 8.32E-3 1.26E-4 0.0 0.0 0.0 +dft:excf 48 57 66 1.40E-2 1.95E-2 2.40E-2 1.54E-2 1.60E-2 1.72E-2 2.60E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.40E-4 8.42E-4 8.46E-4 6.51E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.36E-5 4.57E-5 4.86E-5 8.11E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.16E-3 1.16E-3 1.17E-3 9.72E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 4.25E-3 5.00E-3 4.04E-3 4.04E-3 4.04E-3 6.74E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 8.60E-2 8.72E-2 9.00E-2 9.03E-2 9.03E-2 9.03E-2 1.50E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 0.0 0.0 2.54E-3 2.62E-3 2.65E-3 2.91E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 5.00E-3 5.96E-3 5.97E-3 5.98E-3 5.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.13 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.13D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 T F F F F 1.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN IV Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 9.3 + Time prior to 1st pass: 9.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.7507861831 -3.42D+02 1.79D-02 2.97D-02 9.4 + 5.13D-03 2.55D-03 + d= 0,ls=0.0,diis 2 -341.7716853321 -2.09D-02 3.14D-03 1.04D-03 9.4 + 3.26D-03 1.16D-03 + d= 0,ls=0.0,diis 3 -341.7726871143 -1.00D-03 1.35D-03 8.06D-05 9.4 + 1.65D-03 1.20D-04 + d= 0,ls=0.0,diis 4 -341.7728453497 -1.58D-04 2.19D-04 1.75D-06 9.4 + 3.75D-04 5.03D-06 + d= 0,ls=0.0,diis 5 -341.7728503599 -5.01D-06 2.83D-05 5.50D-08 9.4 + 2.62D-05 2.18D-08 + d= 0,ls=0.0,diis 6 -341.7728503999 -3.99D-08 2.66D-06 4.99D-10 9.4 + 5.74D-07 4.13D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.772850399866 + One electron energy = -471.707937814544 + Coulomb energy = 153.664934613835 + Exchange-Corr. energy = -23.729847199157 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990432 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.006486D+01 + MO Center= 5.3D-19, 8.0D-19, -1.9D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996937 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.585459D+00 + MO Center= -8.6D-20, -1.7D-17, -8.0D-17, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050894 1 P s 1 0.300768 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.488612D+00 + MO Center= 3.8D-17, -5.8D-17, 2.9D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.781524 1 P px 6 -0.516367 1 P py + 7 0.345840 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.488612D+00 + MO Center= -2.5D-17, -3.8D-17, -4.4D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.838719 1 P py 5 0.541005 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.488612D+00 + MO Center= -2.5D-17, -1.8D-18, 8.2D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.936233 1 P pz 5 -0.305864 1 P px + 6 0.164120 1 P py + + Vector 6 Occ=1.000000D+00 E=-8.722216D-01 + MO Center= 9.9D-17, 2.1D-18, 2.7D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.589512 1 P s 4 -0.448490 1 P s + 2 0.347547 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.239796D-01 + MO Center= 1.7D-16, 2.6D-16, -1.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.746487 1 P py 12 -0.312466 1 P py + 6 -0.254950 1 P py 8 -0.254314 1 P px + + Vector 8 Occ=1.000000D+00 E=-4.239796D-01 + MO Center= -5.6D-17, 7.8D-17, -3.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.730657 1 P px 11 -0.305839 1 P px + 5 -0.249543 1 P px 10 -0.226988 1 P pz + 9 0.217417 1 P py + + Vector 9 Occ=1.000000D+00 E=-4.239796D-01 + MO Center= 2.2D-16, -1.1D-16, 1.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.755245 1 P pz 13 -0.316132 1 P pz + 7 -0.257941 1 P pz 8 0.184710 1 P px + 9 0.167749 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.252447D-01 + MO Center= 9.3D-16, -3.2D-16, 1.6D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.229676 1 P px 8 1.081329 1 P px + 5 -0.258421 1 P px 12 -0.201516 1 P py + 9 -0.177205 1 P py + + Vector 11 Occ=0.000000D+00 E= 3.252447D-01 + MO Center= -1.9D-16, -4.7D-16, 1.5D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.219441 1 P py 9 1.072330 1 P py + 6 -0.256270 1 P py 11 0.190376 1 P px + 13 -0.182964 1 P pz 8 0.167409 1 P px + 10 -0.160891 1 P pz + + Vector 12 Occ=0.000000D+00 E= 3.252447D-01 + MO Center= -2.4D-16, -4.4D-17, -5.6D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.232573 1 P pz 10 1.083877 1 P pz + 7 -0.259029 1 P pz 12 0.170617 1 P py + 9 0.150034 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.824009D-01 + MO Center= -9.0D-16, 9.4D-16, 4.9D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837686 1 P s 3 1.457633 1 P s + 14 -0.154755 1 P dxx 17 -0.154755 1 P dyy + 19 -0.154755 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.139976D-01 + MO Center= 1.0D-16, -1.1D-16, 5.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.992531 1 P dyy 14 -0.521523 1 P dxx + 19 -0.471008 1 P dzz 15 -0.170413 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 8.139976D-01 + MO Center= -8.8D-17, -1.1D-18, -1.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.859038 1 P dzz 14 0.837686 1 P dxx + 16 0.228803 1 P dxz 18 -0.194732 1 P dyz + 15 -0.171727 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 8.139976D-01 + MO Center= 2.8D-16, 6.8D-16, 4.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.692122 1 P dxy 18 0.262259 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.139976D-01 + MO Center= 4.7D-16, 1.3D-16, -4.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.676454 1 P dxz 18 0.356714 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 8.139976D-01 + MO Center= 6.9D-17, -1.9D-16, -2.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.660106 1 P dyz 16 -0.352454 1 P dxz + 15 -0.250398 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.553603D+00 + MO Center= -6.6D-18, 7.4D-18, 2.1D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.901355 1 P s 14 2.588615 1 P dxx + 17 2.588615 1 P dyy 19 2.588615 1 P dzz + 2 0.625400 1 P s 1 0.201869 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.004272D+01 + MO Center= 4.8D-19, 2.4D-19, -1.3D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997018 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.563507D+00 + MO Center= 2.9D-17, 5.2D-18, 3.6D-17, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051052 1 P s 1 0.300593 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.448622D+00 + MO Center= -9.8D-18, 3.2D-17, -7.0D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.818871 1 P py 5 -0.570260 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.448622D+00 + MO Center= -5.4D-17, 5.4D-17, -8.8D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.804511 1 P pz 5 0.488914 1 P px + 6 0.331004 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.448622D+00 + MO Center= -2.9D-17, -4.6D-18, 4.1D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.656966 1 P px 7 -0.590346 1 P pz + 6 0.464463 1 P py + + Vector 6 Occ=1.000000D+00 E=-6.246594D-01 + MO Center= -3.4D-16, -4.4D-17, 1.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.591523 1 P s 4 -0.487966 1 P s + 2 0.347516 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.586489D-02 + MO Center= 3.2D-17, 1.4D-16, -2.0D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.547768 1 P pz 10 -0.394295 1 P pz + 12 -0.336128 1 P py 9 0.241952 1 P py + 7 0.160354 1 P pz + + Vector 8 Occ=0.000000D+00 E=-1.586489D-02 + MO Center= 7.0D-17, 8.5D-17, -7.6D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.631330 1 P px 8 -0.454445 1 P px + 5 0.184816 1 P px 12 -0.170805 1 P py + + Vector 9 Occ=0.000000D+00 E=-1.586489D-02 + MO Center= -2.2D-17, -2.4D-17, -1.8D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.536212 1 P py 9 -0.385977 1 P py + 13 0.357355 1 P pz 10 -0.257232 1 P pz + 6 0.156971 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.878473D-01 + MO Center= 6.5D-16, -5.8D-16, -5.0D-17, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.975891 1 P px 11 0.854721 1 P px + 9 -0.812043 1 P py 12 -0.711217 1 P py + 5 -0.251178 1 P px 6 0.209006 1 P py + + Vector 11 Occ=0.000000D+00 E= 3.878473D-01 + MO Center= -8.1D-16, -1.0D-15, 2.2D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.947126 1 P py 12 0.829527 1 P py + 8 0.800761 1 P px 11 0.701336 1 P px + 10 -0.274830 1 P pz 6 -0.243774 1 P py + 13 -0.240706 1 P pz 5 -0.206102 1 P px + + Vector 12 Occ=0.000000D+00 E= 3.878473D-01 + MO Center= -1.2D-16, 1.2D-16, -6.6D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.239454 1 P pz 13 1.085559 1 P pz + 7 -0.319014 1 P pz 9 0.239450 1 P py + 12 0.209719 1 P py + + Vector 13 Occ=0.000000D+00 E= 4.113666D-01 + MO Center= 1.1D-16, 1.6D-15, 3.6D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.827533 1 P s 3 1.433755 1 P s + 14 -0.171175 1 P dxx 17 -0.171175 1 P dyy + 19 -0.171175 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.322687D-01 + MO Center= 9.4D-17, -1.9D-16, 1.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.277036 1 P dxy 16 0.890975 1 P dxz + 18 0.750031 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 9.322687D-01 + MO Center= 1.5D-16, 3.5D-16, -3.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.896046 1 P dxz 19 0.719960 1 P dzz + 17 -0.671761 1 P dyy 15 -0.497789 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 9.322687D-01 + MO Center= 3.2D-16, -2.1D-16, 5.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.907977 1 P dxz 15 0.897350 1 P dxy + 19 0.620236 1 P dzz 18 -0.429577 1 P dyz + 14 -0.399178 1 P dxx 17 -0.221058 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 9.322687D-01 + MO Center= -2.6D-17, -1.8D-16, 7.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.396714 1 P dyz 15 -0.519739 1 P dxy + 16 -0.480235 1 P dxz 14 -0.418228 1 P dxx + 19 0.286078 1 P dzz + + Vector 18 Occ=0.000000D+00 E= 9.322687D-01 + MO Center= 2.7D-16, 2.2D-16, -1.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.813255 1 P dxx 17 -0.691651 1 P dyy + 16 -0.590101 1 P dxz 18 0.544665 1 P dyz + 15 0.214522 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.578726D+00 + MO Center= -5.3D-18, -3.2D-18, 2.6D-18, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.907084 1 P s 14 2.587745 1 P dxx + 17 2.587745 1 P dyy 19 2.587745 1 P dzz + 2 0.624903 1 P s 1 0.202126 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 5 6 9 8 9 10 + overlap 1.000 1.000 0.868 0.730 0.680 1.000 0.615 0.765 0.706 0.827 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 18 16 14 15 17 19 + overlap 0.825 0.961 1.000 0.707 0.674 0.820 0.598 0.814 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.64E-4 2.66E-4 2.66E-4 4.44E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.60E-2 2.63E-2 2.63E-2 2.63E-2 2.63E-2 0.0 0.0 0.0 +dft: xc 6 6 6 7.60E-2 7.82E-2 8.10E-2 8.30E-2 8.30E-2 8.30E-2 1.38E-2 0.0 0.0 0.0 +dft:xcrho 42 57 66 1.10E-2 1.42E-2 1.70E-2 1.52E-2 1.60E-2 1.67E-2 2.53E-4 0.0 0.0 0.0 +dft:tabcd 42 57 66 1.20E-2 1.35E-2 1.50E-2 1.10E-2 1.16E-2 1.21E-2 1.83E-4 0.0 0.0 0.0 +dft:ebf 42 57 66 7.00E-3 9.00E-3 1.00E-2 7.16E-3 7.68E-3 8.01E-3 1.21E-4 0.0 0.0 0.0 +dft:excf 42 57 66 1.10E-2 1.32E-2 1.60E-2 1.22E-2 1.27E-2 1.31E-2 1.99E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.39E-4 8.40E-4 8.42E-4 6.48E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.76E-5 4.91E-5 8.19E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.00E-3 3.00E-3 1.20E-3 1.20E-3 1.20E-3 1.00E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.50E-3 6.00E-3 4.07E-3 4.07E-3 4.07E-3 6.79E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 7.60E-2 7.82E-2 8.10E-2 8.37E-2 8.37E-2 8.37E-2 1.39E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.75E-3 5.00E-3 2.58E-3 2.66E-3 2.70E-3 2.96E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 4.75E-3 6.00E-3 6.05E-3 6.06E-3 6.07E-3 6.07E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.13D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 T F T T F 1.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 9.5 + Time prior to 1st pass: 9.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.7500431160 -3.42D+02 1.79D-02 2.97D-02 9.5 + 5.14D-03 2.55D-03 + d= 0,ls=0.0,diis 2 -341.7708997439 -2.09D-02 3.13D-03 1.04D-03 9.5 + 3.25D-03 1.16D-03 + d= 0,ls=0.0,diis 3 -341.7718972664 -9.98D-04 1.35D-03 8.06D-05 9.5 + 1.65D-03 1.20D-04 + d= 0,ls=0.0,diis 4 -341.7720562426 -1.59D-04 2.22D-04 1.79D-06 9.5 + 3.81D-04 5.16D-06 + d= 0,ls=0.0,diis 5 -341.7720614085 -5.17D-06 2.87D-05 5.64D-08 9.6 + 2.66D-05 2.25D-08 + d= 0,ls=0.0,diis 6 -341.7720614497 -4.12D-08 2.69D-06 5.09D-10 9.6 + 5.79D-07 4.24D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.772061449681 + One electron energy = -471.707323828200 + Coulomb energy = 153.664241026593 + Exchange-Corr. energy = -23.728978648074 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990424 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.006492D+01 + MO Center= -7.3D-20, -4.5D-18, -2.0D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996937 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.585488D+00 + MO Center= 4.8D-17, -5.5D-17, 5.1D-17, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050898 1 P s 1 0.300770 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.488636D+00 + MO Center= 6.5D-19, 2.6D-17, -2.2D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.735650 1 P py 5 0.631200 1 P px + 7 0.239648 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.488636D+00 + MO Center= -5.4D-17, -5.1D-18, -2.4D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.645706 1 P py 5 -0.554197 1 P px + 7 -0.522451 1 P pz + + Vector 5 Occ=1.000000D+00 E=-5.488636D+00 + MO Center= 3.7D-17, -5.3D-17, 1.6D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.816480 1 P pz 5 -0.539887 1 P px + 6 0.197253 1 P py + + Vector 6 Occ=1.000000D+00 E=-8.718993D-01 + MO Center= 1.2D-17, 2.4D-16, -1.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.589582 1 P s 4 -0.448538 1 P s + 2 0.347550 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.236697D-01 + MO Center= 2.8D-16, -1.0D-16, -6.9D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.711791 1 P py 10 -0.326609 1 P pz + 12 -0.298100 1 P py 6 -0.243104 1 P py + + Vector 8 Occ=1.000000D+00 E=-4.236697D-01 + MO Center= 1.8D-16, 4.5D-17, -3.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.641315 1 P pz 9 0.354387 1 P py + 8 -0.309188 1 P px 13 -0.268585 1 P pz + 7 -0.219034 1 P pz + + Vector 9 Occ=1.000000D+00 E=-4.236697D-01 + MO Center= -1.5D-16, 2.2D-16, 1.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.719529 1 P px 10 0.338399 1 P pz + 11 -0.301341 1 P px 5 -0.245747 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.254374D-01 + MO Center= -1.1D-16, 6.1D-17, -1.5D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.227877 1 P pz 10 1.079858 1 P pz + 7 -0.258072 1 P pz 11 0.162638 1 P px + 12 -0.150125 1 P py + + Vector 11 Occ=0.000000D+00 E= 3.254374D-01 + MO Center= -5.9D-16, 8.9D-17, 2.0D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.223375 1 P px 8 1.075899 1 P px + 5 -0.257126 1 P px 13 -0.182083 1 P pz + 12 -0.163919 1 P py 10 -0.160133 1 P pz + + Vector 12 Occ=0.000000D+00 E= 3.254374D-01 + MO Center= -8.2D-17, -2.8D-16, 9.9D-19, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.227706 1 P py 9 1.079708 1 P py + 6 -0.258037 1 P py 11 0.183228 1 P px + 8 0.161140 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.826352D-01 + MO Center= 5.2D-16, 1.1D-16, 2.8D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837674 1 P s 3 1.457708 1 P s + 14 -0.154729 1 P dxx 17 -0.154729 1 P dyy + 19 -0.154729 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.143291D-01 + MO Center= -6.1D-17, 1.0D-16, -4.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.930269 1 P dyy 14 -0.778605 1 P dxx + 19 -0.151664 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 8.143291D-01 + MO Center= 4.6D-16, -1.1D-16, -2.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.486535 1 P dxz 15 0.756592 1 P dxy + 18 -0.454908 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 8.143291D-01 + MO Center= -8.7D-17, 4.5D-17, -9.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.972854 1 P dzz 14 -0.616806 1 P dxx + 17 -0.356049 1 P dyy 15 0.238720 1 P dxy + 16 -0.181083 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 8.143291D-01 + MO Center= 3.5D-16, 5.1D-16, -2.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.536717 1 P dxy 16 -0.729220 1 P dxz + 19 -0.171596 1 P dzz + + Vector 18 Occ=0.000000D+00 E= 8.143291D-01 + MO Center= 8.1D-17, 2.6D-16, -3.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.664527 1 P dyz 16 0.469124 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.553794D+00 + MO Center= 2.7D-18, 9.8D-18, 9.2D-20, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.901329 1 P s 14 2.588617 1 P dxx + 17 2.588617 1 P dyy 19 2.588617 1 P dzz + 2 0.625390 1 P s 1 0.201866 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.004280D+01 + MO Center= -1.6D-18, -8.4D-19, 1.0D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997018 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.563587D+00 + MO Center= -4.1D-17, -3.8D-17, -1.8D-16, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051048 1 P s 1 0.300592 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.448703D+00 + MO Center= -9.1D-17, 3.9D-17, -7.4D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.725509 1 P pz 5 0.681155 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.448703D+00 + MO Center= 6.3D-17, 5.2D-17, 4.6D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.667394 1 P py 7 0.542912 1 P pz + 5 0.505630 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.448703D+00 + MO Center= 5.6D-17, -5.3D-17, 5.2D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.738187 1 P py 5 -0.525544 1 P px + 7 -0.417988 1 P pz + + Vector 6 Occ=1.000000D+00 E=-6.251518D-01 + MO Center= -7.1D-17, -1.1D-16, 2.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.591674 1 P s 4 -0.487534 1 P s + 2 0.347514 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.600647D-02 + MO Center= -9.0D-17, -8.5D-17, -3.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.653324 1 P pz 10 -0.472647 1 P pz + 7 0.192008 1 P pz + + Vector 8 Occ=0.000000D+00 E=-1.600647D-02 + MO Center= -9.1D-18, -4.4D-18, 1.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.527581 1 P px 12 0.385627 1 P py + 8 -0.381678 1 P px 9 -0.278981 1 P py + 5 0.155053 1 P px + + Vector 9 Occ=0.000000D+00 E=-1.600647D-02 + MO Center= -8.0D-17, 7.0D-17, 1.2D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.528451 1 P py 11 -0.385397 1 P px + 9 -0.382308 1 P py 8 0.278815 1 P px + 6 0.155309 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.879452D-01 + MO Center= -1.1D-15, -6.4D-17, 7.1D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.147963 1 P px 11 1.006535 1 P px + 10 -0.541183 1 P pz 13 -0.474510 1 P pz + 5 -0.295401 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.879452D-01 + MO Center= -2.1D-16, -8.0D-18, -2.5D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.113380 1 P pz 13 0.976213 1 P pz + 8 0.512903 1 P px 11 0.449714 1 P px + 9 -0.331264 1 P py 12 -0.290453 1 P py + 7 -0.286502 1 P pz + + Vector 12 Occ=0.000000D+00 E= 3.879452D-01 + MO Center= -4.0D-16, -2.1D-15, -5.0D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.225138 1 P py 12 1.074202 1 P py + 6 -0.315260 1 P py 10 0.282712 1 P pz + 13 0.247883 1 P pz 8 0.177573 1 P px + 11 0.155696 1 P px + + Vector 13 Occ=0.000000D+00 E= 4.112936D-01 + MO Center= 1.4D-15, 1.9D-15, 2.7D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.827648 1 P s 3 1.433681 1 P s + 14 -0.171145 1 P dxx 17 -0.171145 1 P dyy + 19 -0.171145 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.317263D-01 + MO Center= 4.7D-17, 1.2D-16, -1.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.570270 1 P dxz 17 0.334704 1 P dyy + 18 -0.309761 1 P dyz 15 0.284872 1 P dxy + 14 -0.239925 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 9.317263D-01 + MO Center= -4.5D-17, 5.6D-17, 2.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.916927 1 P dyy 14 -0.615706 1 P dxx + 16 -0.613022 1 P dxz 19 -0.301221 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 9.317263D-01 + MO Center= 3.2D-16, 1.1D-16, 2.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.849421 1 P dzz 14 -0.700184 1 P dxx + 18 0.577269 1 P dyz 15 -0.422273 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 9.317263D-01 + MO Center= -1.8D-17, 3.3D-16, -1.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.432868 1 P dxy 18 0.968862 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 9.317263D-01 + MO Center= 1.1D-16, 8.0D-17, -1.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.276807 1 P dyz 15 -0.828411 1 P dxy + 19 -0.421549 1 P dzz 16 0.369224 1 P dxz + 14 0.270070 1 P dxx 17 0.151479 1 P dyy + + Vector 19 Occ=0.000000D+00 E= 3.578390D+00 + MO Center= 2.3D-18, 4.7D-18, -9.2D-19, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.907087 1 P s 14 2.587746 1 P dxx + 17 2.587746 1 P dyy 19 2.587746 1 P dzz + 2 0.624916 1 P s 1 0.202128 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 8 7 8 11 + overlap 1.000 1.000 0.944 0.990 0.949 1.000 0.662 0.761 0.695 0.913 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 15 14 16 17 18 19 + overlap 0.918 0.956 1.000 0.933 0.911 0.842 0.782 0.749 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 2.74E-4 2.76E-4 2.76E-4 4.61E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.50E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 7.70E-2 7.92E-2 8.20E-2 8.23E-2 8.23E-2 8.23E-2 1.37E-2 0.0 0.0 0.0 +dft:xcrho 48 57 72 1.40E-2 1.52E-2 1.60E-2 1.56E-2 1.61E-2 1.64E-2 2.27E-4 0.0 0.0 0.0 +dft:tabcd 48 57 72 1.00E-2 1.02E-2 1.10E-2 1.15E-2 1.16E-2 1.17E-2 1.63E-4 0.0 0.0 0.0 +dft:ebf 48 57 72 4.00E-3 6.50E-3 9.00E-3 7.72E-3 7.79E-3 7.90E-3 1.10E-4 0.0 0.0 0.0 +dft:excf 48 57 72 1.40E-2 1.52E-2 1.70E-2 1.24E-2 1.27E-2 1.30E-2 1.81E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 7.50E-4 1.00E-3 8.52E-4 8.52E-4 8.53E-4 6.56E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.80E-5 5.05E-5 8.42E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.18E-3 1.18E-3 1.18E-3 9.86E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 4.04E-3 4.04E-3 4.04E-3 6.74E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 7.80E-2 8.00E-2 8.30E-2 8.30E-2 8.30E-2 8.30E-2 1.38E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 4.00E-3 5.00E-3 2.57E-3 2.66E-3 2.69E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.75E-3 6.00E-3 6.05E-3 6.07E-3 6.07E-3 6.07E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 7.56D-05s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 9.6 + Time prior to 1st pass: 9.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.7443708041 -3.42D+02 1.79D-02 2.95D-02 9.6 + 5.12D-03 2.53D-03 + d= 0,ls=0.0,diis 2 -341.7651442595 -2.08D-02 3.13D-03 1.03D-03 9.6 + 3.24D-03 1.15D-03 + d= 0,ls=0.0,diis 3 -341.7661399163 -9.96D-04 1.35D-03 8.07D-05 9.7 + 1.66D-03 1.21D-04 + d= 0,ls=0.0,diis 4 -341.7663000540 -1.60D-04 2.25D-04 1.83D-06 9.7 + 3.86D-04 5.29D-06 + d= 0,ls=0.0,diis 5 -341.7663053808 -5.33D-06 2.91D-05 5.79D-08 9.7 + 2.71D-05 2.32D-08 + d= 0,ls=0.0,diis 6 -341.7663054233 -4.25D-08 2.71D-06 5.18D-10 9.7 + 5.82D-07 4.34D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.766305423338 + One electron energy = -471.704379832537 + Coulomb energy = 153.661028020054 + Exchange-Corr. energy = -23.722953610855 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990412 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.006480D+01 + MO Center= -5.2D-19, 4.8D-19, -2.9D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996938 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.585214D+00 + MO Center= 3.1D-17, 2.9D-17, 1.4D-16, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050898 1 P s 1 0.300769 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.488362D+00 + MO Center= -3.6D-17, -2.5D-17, -6.4D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.738496 1 P py 5 -0.670570 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.488362D+00 + MO Center= 3.3D-17, 1.5D-17, -2.2D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.858003 1 P pz 5 -0.402827 1 P px + 6 -0.313988 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.488362D+00 + MO Center= -1.0D-17, -3.3D-17, -3.4D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.620559 1 P px 6 0.594190 1 P py + 7 0.508794 1 P pz + + Vector 6 Occ=1.000000D+00 E=-8.715471D-01 + MO Center= -2.6D-16, -2.6D-16, -6.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.589516 1 P s 4 -0.448665 1 P s + 2 0.347550 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.233489D-01 + MO Center= 6.5D-17, -1.7D-16, 6.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.699293 1 P pz 8 0.326688 1 P px + 13 -0.293115 1 P pz 7 -0.238851 1 P pz + 9 -0.190913 1 P py + + Vector 8 Occ=1.000000D+00 E=-4.233489D-01 + MO Center= 3.2D-17, -2.0D-16, -5.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.741412 1 P py 12 -0.310770 1 P py + 10 0.259709 1 P pz 6 -0.253238 1 P py + + Vector 9 Occ=1.000000D+00 E=-4.233489D-01 + MO Center= 3.8D-17, 3.1D-17, -2.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.714434 1 P px 11 -0.299462 1 P px + 10 -0.275180 1 P pz 5 -0.244023 1 P px + 9 0.214577 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.256362D-01 + MO Center= 1.7D-17, 4.8D-17, -6.6D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.196596 1 P pz 10 1.052521 1 P pz + 11 -0.341834 1 P px 8 -0.300676 1 P px + 7 -0.251552 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.256362D-01 + MO Center= 4.8D-17, -9.3D-17, 1.3D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.046761 1 P px 8 0.920727 1 P px + 12 0.586160 1 P py 9 0.515584 1 P py + 13 0.342405 1 P pz 10 0.301178 1 P pz + 5 -0.220053 1 P px + + Vector 12 Occ=0.000000D+00 E= 3.256362D-01 + MO Center= -8.1D-16, 1.7D-15, -9.4D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.097774 1 P py 9 0.965598 1 P py + 11 -0.586492 1 P px 8 -0.515877 1 P px + 6 -0.230777 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.828626D-01 + MO Center= 6.2D-16, -2.0D-15, 7.7D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837643 1 P s 3 1.457723 1 P s + 14 -0.154742 1 P dxx 17 -0.154742 1 P dyy + 19 -0.154742 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.146771D-01 + MO Center= 8.2D-17, -5.0D-17, -6.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.926627 1 P dzz 14 -0.763292 1 P dxx + 18 -0.236087 1 P dyz 17 -0.163335 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 8.146771D-01 + MO Center= 2.3D-16, 3.2D-16, 1.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.978603 1 P dyy 14 -0.623913 1 P dxx + 19 -0.354690 1 P dzz 15 0.192925 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 8.146771D-01 + MO Center= 4.8D-16, 2.8D-16, -1.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.708306 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 8.146771D-01 + MO Center= 4.7D-17, 4.4D-17, 9.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.680784 1 P dyz 16 0.325176 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 8.146771D-01 + MO Center= 5.8D-16, -6.8D-17, -4.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.691682 1 P dxz 18 -0.315204 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.554088D+00 + MO Center= 1.8D-18, 9.1D-18, -7.7D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.901332 1 P s 14 2.588617 1 P dxx + 17 2.588617 1 P dyy 19 2.588617 1 P dzz + 2 0.625388 1 P s 1 0.201865 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.004267D+01 + MO Center= 3.7D-19, -7.4D-19, -2.6D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997018 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.563330D+00 + MO Center= -1.2D-17, 3.7D-17, 9.6D-17, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051043 1 P s 1 0.300590 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.448454D+00 + MO Center= 1.6D-17, -5.4D-18, -3.3D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.728441 1 P px 7 0.542588 1 P pz + 6 -0.413271 1 P py + + Vector 4 Occ=1.000000D+00 E=-5.448454D+00 + MO Center= 5.4D-18, -7.1D-17, -4.4D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.778309 1 P pz 6 0.569340 1 P py + 5 -0.256726 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.448454D+00 + MO Center= 3.0D-17, -5.1D-17, 9.8D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.707729 1 P py 5 0.631891 1 P px + 7 -0.309280 1 P pz + + Vector 6 Occ=1.000000D+00 E=-6.254266D-01 + MO Center= 1.0D-16, 2.2D-16, 1.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.591454 1 P s 4 -0.487544 1 P s + 2 0.347499 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.617057D-02 + MO Center= 1.3D-17, -4.6D-17, -2.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.622821 1 P pz 10 -0.451630 1 P pz + 12 0.193007 1 P py 7 0.183382 1 P pz + + Vector 8 Occ=0.000000D+00 E=-1.617057D-02 + MO Center= 1.2D-17, -1.6D-16, 5.3D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.619881 1 P py 9 -0.449498 1 P py + 13 -0.196856 1 P pz 6 0.182516 1 P py + + Vector 9 Occ=0.000000D+00 E=-1.617057D-02 + MO Center= -2.0D-16, 1.5D-16, 4.7D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.648789 1 P px 8 -0.470460 1 P px + 5 0.191028 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.880158D-01 + MO Center= 6.0D-16, 1.2D-16, -1.7D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.193235 1 P pz 13 1.046764 1 P pz + 8 -0.425176 1 P px 11 -0.372985 1 P px + 7 -0.307025 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.880158D-01 + MO Center= -1.1D-16, 5.7D-16, 7.0D-17, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.245884 1 P py 12 1.092950 1 P py + 6 -0.320571 1 P py 8 -0.244034 1 P px + 11 -0.214078 1 P px + + Vector 12 Occ=0.000000D+00 E= 3.880158D-01 + MO Center= -1.1D-15, -2.0D-16, -4.1D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.171092 1 P px 11 1.027338 1 P px + 10 0.433554 1 P pz 13 0.380335 1 P pz + 5 -0.301327 1 P px 9 0.228817 1 P py + 12 0.200729 1 P py + + Vector 13 Occ=0.000000D+00 E= 4.111876D-01 + MO Center= 8.2D-16, -5.3D-16, 2.1D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.827646 1 P s 3 1.433566 1 P s + 14 -0.171196 1 P dxx 17 -0.171196 1 P dyy + 19 -0.171196 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.314267D-01 + MO Center= -3.3D-17, 2.0D-16, -2.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.922734 1 P dyy 14 -0.787365 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 9.314267D-01 + MO Center= -1.1D-16, -7.6D-17, -1.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.851496 1 P dzz 15 0.827295 1 P dxy + 14 0.528301 1 P dxx 17 0.323195 1 P dyy + 18 0.237597 1 P dyz 16 0.204755 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 9.314267D-01 + MO Center= -1.1D-16, -1.9D-16, -1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.413207 1 P dxy 19 0.505613 1 P dzz + 16 0.365848 1 P dxz 14 -0.309798 1 P dxx + 18 0.298458 1 P dyz 17 -0.195815 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 9.314267D-01 + MO Center= 4.1D-17, -1.2D-16, -2.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.583014 1 P dyz 15 -0.491216 1 P dxy + 16 0.493208 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 9.314267D-01 + MO Center= 1.7D-16, -5.7D-17, 5.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.601306 1 P dxz 18 -0.589178 1 P dyz + 15 -0.273409 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.578301D+00 + MO Center= 5.4D-18, -6.1D-18, 5.7D-18, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.907138 1 P s 14 2.587743 1 P dxx + 17 2.587743 1 P dyy 19 2.587743 1 P dzz + 2 0.624934 1 P s 1 0.202134 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 5 6 7 8 9 10 + overlap 1.000 1.000 0.821 0.745 0.658 1.000 0.712 0.772 0.878 0.962 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 15 14 16 17 18 19 + overlap 0.918 0.919 1.000 0.824 0.971 0.787 0.925 0.983 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.68E-4 2.69E-4 2.69E-4 4.49E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.42E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 7.10E-2 7.37E-2 7.80E-2 8.03E-2 8.03E-2 8.03E-2 1.34E-2 0.0 0.0 0.0 +dft:xcrho 48 57 66 1.40E-2 1.57E-2 1.80E-2 1.56E-2 1.61E-2 1.66E-2 2.51E-4 0.0 0.0 0.0 +dft:tabcd 48 57 66 1.20E-2 1.35E-2 1.50E-2 1.16E-2 1.22E-2 1.28E-2 1.95E-4 0.0 0.0 0.0 +dft:ebf 48 57 66 5.00E-3 6.75E-3 8.00E-3 7.58E-3 7.74E-3 7.89E-3 1.20E-4 0.0 0.0 0.0 +dft:excf 48 57 66 6.00E-3 7.00E-3 8.00E-3 9.10E-3 9.36E-3 9.67E-3 1.47E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.41E-4 8.42E-4 8.44E-4 6.49E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.63E-5 4.79E-5 5.01E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 1.17E-3 1.17E-3 1.17E-3 9.78E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 5.00E-3 4.04E-3 4.04E-3 4.05E-3 6.74E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 7.40E-2 7.65E-2 8.10E-2 8.10E-2 8.10E-2 8.10E-2 1.35E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.75E-3 2.00E-3 2.56E-3 2.64E-3 2.67E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 6.00E-3 5.96E-3 5.97E-3 5.98E-3 5.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.13D-04s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 T T F F F 1.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 9.7 + Time prior to 1st pass: 9.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.3707756847 -3.41D+02 1.79D-02 2.90D-02 9.8 + 5.91D-03 3.24D-03 + d= 0,ls=0.0,diis 2 -341.3918582957 -2.11D-02 3.29D-03 1.09D-03 9.8 + 3.70D-03 1.35D-03 + d= 0,ls=0.0,diis 3 -341.3931126191 -1.25D-03 1.48D-03 9.21D-05 9.9 + 1.90D-03 1.43D-04 + d= 0,ls=0.0,diis 4 -341.3933043048 -1.92D-04 2.24D-04 1.96D-06 9.9 + 3.64D-04 4.33D-06 + d= 0,ls=0.0,diis 5 -341.3933085586 -4.25D-06 2.44D-05 4.46D-08 10.0 + 1.79D-05 1.22D-08 + d= 0,ls=0.0,diis 6 -341.3933085858 -2.72D-08 2.60D-06 4.69D-10 10.0 + 6.24D-07 3.64D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.393308585800 + One electron energy = -471.675203093138 + Coulomb energy = 153.628832127162 + Exchange-Corr. energy = -23.346937619824 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990596 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.002753D+01 + MO Center= -5.7D-20, -2.2D-18, -1.9D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996909 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.567707D+00 + MO Center= 3.5D-17, 4.8D-17, -2.7D-17, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050457 1 P s 1 0.300684 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.472022D+00 + MO Center= -1.3D-17, -7.3D-17, -6.1D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.760916 1 P px 6 -0.643713 1 P py + + Vector 4 Occ=1.000000D+00 E=-5.472022D+00 + MO Center= -3.5D-17, -5.7D-17, 4.8D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.699710 1 P py 5 0.618388 1 P px + 7 -0.353007 1 P pz + + Vector 5 Occ=1.000000D+00 E=-5.472022D+00 + MO Center= 3.5D-17, 2.3D-18, -7.4D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.932066 1 P pz 6 0.304387 1 P py + 5 0.187654 1 P px + + Vector 6 Occ=1.000000D+00 E=-8.610836D-01 + MO Center= -2.2D-16, 1.4D-16, 3.6D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.599558 1 P s 4 -0.447677 1 P s + 2 0.349006 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.124293D-01 + MO Center= 2.8D-16, -1.8D-16, -1.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.622517 1 P py 10 0.441168 1 P pz + 12 -0.258020 1 P py 8 0.232038 1 P px + 6 -0.212762 1 P py 13 -0.182854 1 P pz + 7 -0.150781 1 P pz + + Vector 8 Occ=1.000000D+00 E=-4.124293D-01 + MO Center= 1.3D-16, -9.0D-17, 6.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.485563 1 P py 10 0.452765 1 P pz + 8 0.441850 1 P px 12 0.201255 1 P py + 13 -0.187661 1 P pz 11 -0.183137 1 P px + 6 0.165954 1 P py 7 -0.154745 1 P pz + 5 -0.151014 1 P px + + Vector 9 Occ=1.000000D+00 E=-4.124293D-01 + MO Center= 3.4D-16, 3.9D-17, -3.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.622034 1 P px 10 -0.486183 1 P pz + 11 -0.257819 1 P px 5 -0.212597 1 P px + 13 0.201512 1 P pz 7 0.166166 1 P pz + + Vector 10 Occ=0.000000D+00 E= 3.393711D-01 + MO Center= 1.4D-16, 1.7D-16, -1.5D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.223370 1 P pz 10 1.073738 1 P pz + 7 -0.256799 1 P pz 11 -0.238486 1 P px + 8 -0.209317 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.393711D-01 + MO Center= -3.5D-16, -1.5D-16, 8.5D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.208404 1 P px 8 1.060603 1 P px + 5 -0.253657 1 P px 13 0.246548 1 P pz + 10 0.216392 1 P pz 12 0.193178 1 P py + 9 0.169550 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.393711D-01 + MO Center= 1.0D-17, 5.4D-16, -8.6D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.231338 1 P py 9 1.080731 1 P py + 6 -0.258471 1 P py 11 -0.203046 1 P px + 8 -0.178211 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.950323D-01 + MO Center= 1.7D-16, -5.4D-16, 1.6D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837887 1 P s 3 1.470738 1 P s + + Vector 14 Occ=0.000000D+00 E= 8.267606D-01 + MO Center= -1.6D-16, 1.1D-16, -1.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.911649 1 P dxx 17 -0.802924 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 8.267606D-01 + MO Center= -3.7D-17, -4.2D-17, 9.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.991563 1 P dzz 17 -0.589297 1 P dyy + 14 -0.402265 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 8.267606D-01 + MO Center= -8.8D-19, 5.3D-16, -1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.677641 1 P dxy 16 -0.387027 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 8.267606D-01 + MO Center= 4.0D-17, -2.3D-16, 2.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.719603 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 8.267606D-01 + MO Center= 4.6D-16, -6.4D-17, -3.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.682143 1 P dxz 15 0.396494 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.559173D+00 + MO Center= 2.9D-18, 3.7D-18, -6.7D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.897143 1 P s 14 2.589013 1 P dxx + 17 2.589013 1 P dyy 19 2.589013 1 P dzz + 2 0.625208 1 P s 1 0.201728 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.000516D+01 + MO Center= -3.3D-18, -7.0D-19, 4.1D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996990 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.545318D+00 + MO Center= 2.1D-18, 2.9D-17, -2.5D-17, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050524 1 P s 1 0.300477 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.431680D+00 + MO Center= 4.7D-17, -3.6D-17, 1.9D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.832867 1 P px 6 -0.527529 1 P py + 7 0.153054 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.431680D+00 + MO Center= 5.1D-19, -4.4D-17, -6.6D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.637375 1 P py 7 -0.574288 1 P pz + 5 0.509241 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.431680D+00 + MO Center= -1.7D-17, 9.5D-18, -9.8D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.801342 1 P pz 6 0.557536 1 P py + 5 0.205877 1 P px + + Vector 6 Occ=1.000000D+00 E=-6.120190D-01 + MO Center= -1.9D-16, -2.7D-17, 7.2D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.594956 1 P s 4 -0.513439 1 P s + 2 0.349817 1 P s + + Vector 7 Occ=0.000000D+00 E=-7.838220D-03 + MO Center= 3.1D-16, 7.6D-18, 7.7D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.618862 1 P px 8 -0.452698 1 P px + 13 0.193411 1 P pz 5 0.183772 1 P px + + Vector 8 Occ=0.000000D+00 E=-7.838220D-03 + MO Center= 4.6D-17, 2.8D-17, -2.0D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.621459 1 P pz 10 -0.454598 1 P pz + 11 -0.189432 1 P px 7 0.184543 1 P pz + + Vector 9 Occ=0.000000D+00 E=-7.838220D-03 + MO Center= 7.0D-18, 2.4D-16, -1.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.646655 1 P py 9 -0.473029 1 P py + 6 0.192025 1 P py + + Vector 10 Occ=0.000000D+00 E= 4.040738D-01 + MO Center= -3.7D-15, 3.2D-15, -5.7D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.820495 1 P s 3 1.433753 1 P s + 14 -0.174846 1 P dxx 17 -0.174846 1 P dyy + 19 -0.174846 1 P dzz + + Vector 11 Occ=0.000000D+00 E= 4.167907D-01 + MO Center= 1.4D-16, -1.4D-15, 6.1D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.242592 1 P pz 13 1.092157 1 P pz + 7 -0.320057 1 P pz 9 -0.255258 1 P py + 12 -0.224355 1 P py + + Vector 12 Occ=0.000000D+00 E= 4.167907D-01 + MO Center= 4.0D-15, -1.7D-15, -1.7D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.188685 1 P px 11 1.044776 1 P px + 9 -0.431456 1 P py 12 -0.379222 1 P py + 5 -0.306172 1 P px + + Vector 13 Occ=0.000000D+00 E= 4.167907D-01 + MO Center= -5.1D-16, -7.4D-16, -5.6D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.165355 1 P py 12 1.024271 1 P py + 8 0.442968 1 P px 11 0.389340 1 P px + 6 -0.300163 1 P py 10 0.234713 1 P pz + 13 0.206298 1 P pz + + Vector 14 Occ=0.000000D+00 E= 9.496156D-01 + MO Center= -1.6D-16, -4.8D-17, 3.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.946531 1 P dzz 14 -0.738492 1 P dxx + 17 -0.208039 1 P dyy 18 -0.158000 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 9.496156D-01 + MO Center= 1.0D-16, 2.6D-16, 9.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.973545 1 P dyy 14 -0.671711 1 P dxx + 19 -0.301835 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 9.496156D-01 + MO Center= 4.0D-16, 2.3D-16, -5.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.566678 1 P dxz 15 -0.700960 1 P dxy + 18 -0.213393 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 9.496156D-01 + MO Center= -5.0D-17, -1.5D-16, 5.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.707125 1 P dyz 16 0.217274 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 9.496156D-01 + MO Center= 2.9D-16, 5.5D-16, 2.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.580882 1 P dxy 16 0.702539 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.588404D+00 + MO Center= 1.1D-17, 1.3D-17, 6.6D-18, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.906801 1 P s 14 2.587527 1 P dxx + 17 2.587527 1 P dyy 19 2.587527 1 P dzz + 2 0.624163 1 P s 1 0.202114 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 9 8 11 + overlap 1.000 1.000 0.986 0.967 0.959 0.999 0.737 0.621 0.789 0.934 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 13 10 15 14 18 17 16 19 + overlap 0.808 0.823 0.999 0.913 0.907 0.797 0.969 0.781 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7514 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 2.00E-3 2.00E-3 2.00E-3 2.84E-4 2.87E-4 2.88E-4 4.80E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.50E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.24 0.24 0.25 0.25 0.25 0.25 4.15E-2 0.0 0.0 0.0 +dft:xcrho 42 57 72 3.60E-2 3.80E-2 4.10E-2 3.73E-2 3.90E-2 4.16E-2 5.78E-4 0.0 0.0 0.0 +dft:tabcd 42 57 72 4.40E-2 5.20E-2 5.80E-2 5.26E-2 5.38E-2 5.54E-2 7.69E-4 0.0 0.0 0.0 +dft:ebf 42 57 72 2.20E-2 2.42E-2 2.60E-2 2.33E-2 2.37E-2 2.43E-2 3.38E-4 0.0 0.0 0.0 +dft:excf 42 57 72 8.90E-2 9.22E-2 9.90E-2 8.81E-2 9.09E-2 9.45E-2 1.31E-3 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 8.47E-4 8.50E-4 8.53E-4 6.56E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.70E-5 4.89E-5 5.08E-5 8.46E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.18E-3 1.19E-3 1.19E-3 9.90E-5 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 4.06E-3 4.06E-3 4.07E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.24 0.24 0.25 0.25 0.25 0.25 4.17E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.00E-3 1.00E-3 2.56E-3 2.64E-3 2.67E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.50E-3 6.00E-3 5.95E-3 5.97E-3 5.97E-3 5.97E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.28 0.28 0.29 0.29 0.29 0.29 0.29 0.0 0.0 0.0 +dft:total 1 1 1 0.28 0.29 0.29 0.30 0.30 0.30 0.30 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.13D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 T T F F F 1.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 10.0 + Time prior to 1st pass: 10.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.3354182717 -3.41D+02 1.80D-02 2.93D-02 10.1 + 6.20D-03 3.65D-03 + d= 0,ls=0.0,diis 2 -341.3568456624 -2.14D-02 3.34D-03 1.11D-03 10.1 + 3.81D-03 1.40D-03 + d= 0,ls=0.0,diis 3 -341.3581596761 -1.31D-03 1.51D-03 9.54D-05 10.2 + 1.94D-03 1.47D-04 + d= 0,ls=0.0,diis 4 -341.3583568563 -1.97D-04 2.22D-04 1.95D-06 10.2 + 3.55D-04 4.10D-06 + d= 0,ls=0.0,diis 5 -341.3583608392 -3.98D-06 2.32D-05 4.15D-08 10.2 + 1.66D-05 1.13D-08 + d= 0,ls=0.0,diis 6 -341.3583608641 -2.49D-08 2.68D-06 4.92D-10 10.3 + 6.60D-07 3.48D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.358360864146 + One electron energy = -471.679841603657 + Coulomb energy = 153.633844704235 + Exchange-Corr. energy = -23.312363964724 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990668 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.002362D+01 + MO Center= -7.0D-19, 1.8D-18, -3.3D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996903 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.566503D+00 + MO Center= -1.9D-17, 1.6D-17, 1.6D-16, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050382 1 P s 1 0.300671 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.471177D+00 + MO Center= 5.6D-17, -1.3D-17, -3.9D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.808358 1 P px 7 -0.585267 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.471177D+00 + MO Center= -1.9D-17, 5.5D-17, -2.0D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.758161 1 P py 7 -0.536511 1 P pz + 5 -0.365930 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.471177D+00 + MO Center= -8.3D-17, -3.4D-17, 3.1D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.648978 1 P py 7 0.605124 1 P pz + 5 0.457393 1 P px + + Vector 6 Occ=1.000000D+00 E=-8.605020D-01 + MO Center= -5.0D-17, 2.0D-17, -2.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.601997 1 P s 4 -0.446957 1 P s + 2 0.349294 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.116468D-01 + MO Center= 1.5D-16, 6.2D-17, 2.3D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.777864 1 P pz 13 -0.320851 1 P pz + 7 -0.265806 1 P pz + + Vector 8 Occ=1.000000D+00 E=-4.116468D-01 + MO Center= -1.6D-17, 9.2D-17, -1.2D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.761489 1 P px 11 -0.314097 1 P px + 5 -0.260211 1 P px 9 0.173450 1 P py + 10 -0.166397 1 P pz + + Vector 9 Occ=1.000000D+00 E=-4.116468D-01 + MO Center= 1.1D-16, -7.1D-17, -5.0D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.772156 1 P py 12 -0.318496 1 P py + 6 -0.263856 1 P py 8 -0.191143 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.409206D-01 + MO Center= -4.3D-17, -1.7D-16, 1.0D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.146782 1 P px 8 1.005579 1 P px + 13 0.415367 1 P pz 10 0.364223 1 P pz + 12 0.267358 1 P py 5 -0.240472 1 P px + 9 0.234439 1 P py + + Vector 11 Occ=0.000000D+00 E= 3.409206D-01 + MO Center= -2.0D-16, -9.1D-18, 1.7D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.174825 1 P pz 10 1.030169 1 P pz + 11 -0.422811 1 P px 8 -0.370750 1 P px + 7 -0.246352 1 P pz + + Vector 12 Occ=0.000000D+00 E= 3.409206D-01 + MO Center= 7.1D-17, -3.4D-16, 2.1D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.219632 1 P py 9 1.069459 1 P py + 6 -0.255748 1 P py 11 -0.255423 1 P px + 8 -0.223973 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.962289D-01 + MO Center= -6.5D-17, 4.3D-16, -9.1D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.838062 1 P s 3 1.473117 1 P s + + Vector 14 Occ=0.000000D+00 E= 8.276720D-01 + MO Center= -6.3D-17, -2.6D-17, -1.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.974759 1 P dzz 17 -0.578064 1 P dyy + 14 -0.396695 1 P dxx 16 -0.323716 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 8.276720D-01 + MO Center= 7.4D-17, -2.1D-16, -6.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.064390 1 P dxz 17 -0.687591 1 P dyy + 14 0.647162 1 P dxx 15 0.280609 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 8.276720D-01 + MO Center= 5.0D-16, 8.7D-17, -1.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.221052 1 P dxz 14 -0.644850 1 P dxx + 17 0.439059 1 P dyy 15 0.402502 1 P dxy + 18 0.212401 1 P dyz 19 0.205792 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 8.276720D-01 + MO Center= 2.2D-16, 5.6D-16, -2.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.574425 1 P dxy 18 -0.595168 1 P dyz + 16 -0.408147 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 8.276720D-01 + MO Center= 6.7D-17, -2.1D-16, 2.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.609882 1 P dyz 15 0.525039 1 P dxy + 16 -0.323619 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.558562D+00 + MO Center= -7.5D-18, 1.6D-17, -3.3D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.896309 1 P s 14 2.589089 1 P dxx + 17 2.589089 1 P dyy 19 2.589089 1 P dzz + 2 0.625159 1 P s 1 0.201696 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.000119D+01 + MO Center= -3.8D-18, -2.5D-18, -4.3D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996985 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.543959D+00 + MO Center= -7.1D-17, -3.5D-17, -1.1D-16, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050431 1 P s 1 0.300456 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.430711D+00 + MO Center= 1.0D-16, -8.3D-20, 9.8D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.723026 1 P px 6 0.603952 1 P py + 7 0.328299 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.430711D+00 + MO Center= 3.4D-17, -4.1D-17, 4.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.772366 1 P py 7 -0.453799 1 P pz + 5 -0.439114 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.430711D+00 + MO Center= -5.6D-18, 2.0D-17, 2.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.825585 1 P pz 5 -0.528883 1 P px + 6 0.184381 1 P py + + Vector 6 Occ=1.000000D+00 E=-6.115784D-01 + MO Center= -1.1D-17, -3.8D-17, 4.6D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.596215 1 P s 4 -0.517853 1 P s + 2 0.350283 1 P s + + Vector 7 Occ=0.000000D+00 E=-7.814128D-03 + MO Center= 2.6D-17, -1.7D-16, 1.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.609302 1 P pz 10 -0.449592 1 P pz + 11 0.196542 1 P px 7 0.182214 1 P pz + + Vector 8 Occ=0.000000D+00 E=-7.814128D-03 + MO Center= -1.9D-17, 1.8D-17, 1.8D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.628330 1 P py 9 -0.463632 1 P py + 6 0.187905 1 P py 11 0.150916 1 P px + + Vector 9 Occ=0.000000D+00 E=-7.814128D-03 + MO Center= -9.5D-19, -2.0D-17, 1.6D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.600036 1 P px 8 -0.442754 1 P px + 13 -0.215231 1 P pz 5 0.179443 1 P px + 10 0.158815 1 P pz + + Vector 10 Occ=0.000000D+00 E= 4.011919D-01 + MO Center= -4.0D-15, 9.0D-16, 1.4D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.819236 1 P s 3 1.434164 1 P s + 14 -0.175287 1 P dxx 17 -0.175287 1 P dyy + 19 -0.175287 1 P dzz + + Vector 11 Occ=0.000000D+00 E= 4.210981D-01 + MO Center= 4.1D-15, -9.0D-16, -1.6D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.161969 1 P px 11 1.023244 1 P px + 10 -0.468296 1 P pz 13 -0.412387 1 P pz + 5 -0.299238 1 P px 9 -0.193605 1 P py + 12 -0.170491 1 P py + + Vector 12 Occ=0.000000D+00 E= 4.210981D-01 + MO Center= 1.2D-16, -6.5D-16, 4.4D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.976402 1 P pz 13 0.859832 1 P pz + 9 -0.763325 1 P py 12 -0.672193 1 P py + 8 0.266325 1 P px 7 -0.251449 1 P pz + 11 0.234530 1 P px 6 0.196576 1 P py + + Vector 13 Occ=0.000000D+00 E= 4.210981D-01 + MO Center= 1.4D-16, 2.8D-16, 1.7D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.993382 1 P py 12 0.874785 1 P py + 10 0.659009 1 P pz 13 0.580331 1 P pz + 8 0.431109 1 P px 11 0.379640 1 P px + 6 -0.255822 1 P py 7 -0.169712 1 P pz + + Vector 14 Occ=0.000000D+00 E= 9.510087D-01 + MO Center= -1.4D-17, 1.5D-16, 2.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.902034 1 P dzz 17 0.822152 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 9.510087D-01 + MO Center= 2.9D-16, 7.0D-16, -2.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.861473 1 P dxy 14 0.850895 1 P dxx + 17 -0.503263 1 P dyy 19 -0.347632 1 P dzz + 16 0.176551 1 P dxz 18 0.174372 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 9.510087D-01 + MO Center= -6.9D-16, 1.7D-17, -2.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.211571 1 P dxy 18 0.854935 1 P dyz + 14 -0.486593 1 P dxx 16 0.300475 1 P dxz + 17 0.255325 1 P dyy 19 0.231268 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 9.510087D-01 + MO Center= 7.3D-17, -2.5D-17, -1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.264314 1 P dyz 16 -1.062503 1 P dxz + 15 -0.456105 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 9.510087D-01 + MO Center= 2.9D-16, 8.3D-17, 1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.321946 1 P dxz 18 0.799583 1 P dyz + 15 -0.759499 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.588315D+00 + MO Center= 1.4D-17, 5.8D-18, -7.2D-18, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.906585 1 P s 14 2.587494 1 P dxx + 17 2.587494 1 P dyy 19 2.587494 1 P dzz + 2 0.623991 1 P s 1 0.202097 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 9 8 11 + overlap 1.000 1.000 0.919 0.994 0.925 0.999 0.913 0.877 0.841 0.662 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 12 10 14 15 16 18 17 19 + overlap 0.635 0.656 0.999 0.932 0.734 0.661 0.737 0.727 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7516 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.77E-4 2.78E-4 2.79E-4 4.65E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.52E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.24 0.25 0.25 0.25 0.25 0.25 4.15E-2 0.0 0.0 0.0 +dft:xcrho 36 57 72 3.70E-2 3.95E-2 4.30E-2 3.73E-2 3.89E-2 4.15E-2 5.76E-4 0.0 0.0 0.0 +dft:tabcd 36 57 72 5.00E-2 5.30E-2 5.50E-2 5.22E-2 5.38E-2 5.52E-2 7.66E-4 0.0 0.0 0.0 +dft:ebf 36 57 72 2.30E-2 2.47E-2 2.60E-2 2.33E-2 2.37E-2 2.43E-2 3.38E-4 0.0 0.0 0.0 +dft:excf 36 57 72 8.80E-2 8.97E-2 9.20E-2 8.85E-2 9.11E-2 9.46E-2 1.31E-3 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 8.47E-4 8.50E-4 8.53E-4 6.56E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.74E-5 4.98E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.17E-3 1.18E-3 1.18E-3 9.81E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 4.06E-3 4.06E-3 4.06E-3 6.77E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.24 0.25 0.25 0.25 0.25 0.25 4.16E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.00E-3 2.00E-3 2.56E-3 2.64E-3 2.67E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.25E-3 6.00E-3 6.03E-3 6.05E-3 6.05E-3 6.05E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.28 0.29 0.29 0.29 0.29 0.29 0.29 0.0 0.0 0.0 +dft:total 1 1 1 0.29 0.29 0.29 0.30 0.30 0.30 0.30 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 7.56D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 T T F F F 1.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 10.3 + Time prior to 1st pass: 10.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2011705388 -3.41D+02 1.69D-02 2.55D-02 10.4 + 5.22D-03 2.11D-03 + d= 0,ls=0.0,diis 2 -341.2196504169 -1.85D-02 2.88D-03 8.61D-04 10.4 + 3.06D-03 1.05D-03 + d= 0,ls=0.0,diis 3 -341.2204899027 -8.39D-04 1.17D-03 6.38D-05 10.4 + 1.42D-03 9.32D-05 + d= 0,ls=0.0,diis 4 -341.2206131654 -1.23D-04 2.02D-04 1.46D-06 10.4 + 3.46D-04 4.25D-06 + d= 0,ls=0.0,diis 5 -341.2206174782 -4.31D-06 2.77D-05 5.09D-08 10.5 + 2.61D-05 2.17D-08 + d= 0,ls=0.0,diis 6 -341.2206175164 -3.82D-08 2.54D-06 4.46D-10 10.5 + 6.17D-07 4.45D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.220617516391 + One electron energy = -471.590617269228 + Coulomb energy = 153.534726772076 + Exchange-Corr. energy = -23.164727019239 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989923 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.001150D+01 + MO Center= -5.5D-19, -2.3D-18, -4.5D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996910 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.554453D+00 + MO Center= -4.1D-17, -4.4D-17, -5.4D-17, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050353 1 P s 1 0.300648 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.458109D+00 + MO Center= 5.0D-17, 4.3D-19, 4.6D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996419 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.458109D+00 + MO Center= 5.5D-18, 4.5D-17, 7.0D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.983682 1 P py 7 -0.169490 1 P pz + + Vector 5 Occ=1.000000D+00 E=-5.458109D+00 + MO Center= -2.6D-17, 1.6D-17, 1.7D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.981900 1 P pz 6 0.169930 1 P py + + Vector 6 Occ=1.000000D+00 E=-8.504302D-01 + MO Center= -1.7D-16, -3.5D-16, 2.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.589324 1 P s 4 -0.452316 1 P s + 2 0.348249 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.030842D-01 + MO Center= 1.5D-16, -1.8D-17, -3.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.781245 1 P py 12 -0.338690 1 P py + 6 -0.268101 1 P py + + Vector 8 Occ=1.000000D+00 E=-4.030842D-01 + MO Center= 1.4D-16, 5.0D-17, -1.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.723932 1 P pz 13 -0.313843 1 P pz + 8 -0.309553 1 P px 7 -0.248432 1 P pz + + Vector 9 Occ=1.000000D+00 E=-4.030842D-01 + MO Center= 2.2D-17, 2.1D-16, 2.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.720084 1 P px 11 -0.312175 1 P px + 10 0.304237 1 P pz 5 -0.247112 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.399043D-01 + MO Center= 9.2D-17, -3.0D-16, 1.9D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.184790 1 P px 8 1.048997 1 P px + 12 0.383513 1 P py 9 0.339557 1 P py + 5 -0.251643 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.399043D-01 + MO Center= 3.3D-17, -6.0D-16, -2.8D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.018171 1 P py 9 0.901474 1 P py + 13 0.633507 1 P pz 10 0.560898 1 P pz + 11 -0.336089 1 P px 8 -0.297568 1 P px + 6 -0.216254 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.399043D-01 + MO Center= 5.7D-19, -2.5D-16, 4.3D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.072138 1 P pz 10 0.949256 1 P pz + 12 -0.605974 1 P py 9 -0.536521 1 P py + 7 -0.227716 1 P pz 11 0.185134 1 P px + 8 0.163915 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.985084D-01 + MO Center= -2.2D-16, 6.2D-16, -3.0D-19, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.836750 1 P s 3 1.458708 1 P s + 14 -0.154877 1 P dxx 17 -0.154877 1 P dyy + 19 -0.154877 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.349958D-01 + MO Center= 2.7D-17, 1.8D-16, -1.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.975235 1 P dyy 19 -0.606620 1 P dzz + 14 -0.368615 1 P dxx 15 -0.265753 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 8.349958D-01 + MO Center= -5.5D-17, 2.5D-16, 1.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.852726 1 P dxx 15 -0.745795 1 P dxy + 19 -0.653572 1 P dzz 17 -0.199154 1 P dyy + 18 -0.196121 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 8.349958D-01 + MO Center= 2.1D-16, 4.0D-16, -6.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.371292 1 P dxy 18 0.673795 1 P dyz + 19 -0.444655 1 P dzz 14 0.352669 1 P dxx + + Vector 17 Occ=0.000000D+00 E= 8.349958D-01 + MO Center= 2.7D-16, -2.3D-16, -1.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.432274 1 P dxz 18 -0.870015 1 P dyz + 15 0.389514 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.349958D-01 + MO Center= 1.7D-16, 4.1D-16, -4.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.315764 1 P dyz 16 0.962619 1 P dxz + 15 -0.583954 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.573445D+00 + MO Center= -9.3D-18, -1.6D-18, -4.5D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.901175 1 P s 14 2.588644 1 P dxx + 17 2.588644 1 P dyy 19 2.588644 1 P dzz + 2 0.625842 1 P s 1 0.202038 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.998924D+01 + MO Center= 3.5D-19, 2.5D-19, 3.6D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996991 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.532965D+00 + MO Center= -8.2D-18, 1.1D-17, 2.6D-17, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050264 1 P s 1 0.300388 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.418657D+00 + MO Center= 2.6D-17, -8.4D-18, -3.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.915141 1 P pz 5 0.377921 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.418657D+00 + MO Center= -3.1D-17, -4.5D-18, -1.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.918246 1 P py 5 -0.387719 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.418657D+00 + MO Center= 6.0D-17, 1.3D-17, -9.4D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.837757 1 P px 7 -0.394992 1 P pz + 6 0.370313 1 P py + + Vector 6 Occ=1.000000D+00 E=-6.123514D-01 + MO Center= 1.6D-17, -1.8D-17, -5.3D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.602674 1 P s 4 -0.483841 1 P s + 2 0.349257 1 P s + + Vector 7 Occ=0.000000D+00 E=-2.342177D-03 + MO Center= 7.5D-17, 8.5D-17, 1.1D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.647705 1 P py 9 -0.465548 1 P py + 6 0.190026 1 P py + + Vector 8 Occ=0.000000D+00 E=-2.342177D-03 + MO Center= -2.7D-17, -1.7D-17, -1.6D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.624273 1 P pz 10 -0.448706 1 P pz + 7 0.183152 1 P pz 11 -0.173911 1 P px + + Vector 9 Occ=0.000000D+00 E=-2.342177D-03 + MO Center= 4.9D-17, -2.6D-17, 2.9D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.630601 1 P px 8 -0.453254 1 P px + 5 0.185009 1 P px 13 0.179070 1 P pz + + Vector 10 Occ=0.000000D+00 E= 3.998857D-01 + MO Center= -1.2D-15, -1.2D-16, 2.5D-17, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.267655 1 P px 11 1.109910 1 P px + 5 -0.327221 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.998857D-01 + MO Center= -2.3D-16, 2.8D-16, 1.4D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.242775 1 P pz 13 1.088126 1 P pz + 7 -0.320798 1 P pz 9 0.252344 1 P py + 12 0.220943 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.998857D-01 + MO Center= 2.9D-16, -2.4D-16, 1.2D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.244199 1 P py 12 1.089374 1 P py + 6 -0.321166 1 P py 10 -0.254810 1 P pz + 13 -0.223102 1 P pz + + Vector 13 Occ=0.000000D+00 E= 4.218328D-01 + MO Center= 1.1D-15, -8.8D-17, -1.5D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.828641 1 P s 3 1.437809 1 P s + 14 -0.168800 1 P dxx 17 -0.168800 1 P dyy + 19 -0.168800 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.446230D-01 + MO Center= -1.4D-16, 3.6D-16, -2.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.260639 1 P dyz 15 1.136003 1 P dxy + 16 0.273762 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 9.446230D-01 + MO Center= 1.7D-16, 3.0D-16, 4.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.981292 1 P dzz 17 -0.619902 1 P dyy + 14 -0.361391 1 P dxx 15 -0.202291 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 9.446230D-01 + MO Center= 2.8D-16, 2.8D-16, -8.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.907791 1 P dxx 17 -0.759739 1 P dyy + 16 -0.274868 1 P dxz 18 0.275241 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 9.446230D-01 + MO Center= -1.8D-16, -1.1D-16, 1.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.284515 1 P dxy 18 -1.073909 1 P dyz + 16 -0.394207 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 9.446230D-01 + MO Center= 2.1D-16, -9.6D-17, -3.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.641361 1 P dxz 18 -0.422304 1 P dyz + 14 0.173949 1 P dxx 17 -0.158556 1 P dyy + + Vector 19 Occ=0.000000D+00 E= 3.590547D+00 + MO Center= -5.6D-18, -5.0D-18, -9.5D-19, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.905060 1 P s 14 2.587934 1 P dxx + 17 2.587934 1 P dyy 19 2.587934 1 P dzz + 2 0.625228 1 P s 1 0.202216 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 0.814 0.896 0.901 1.000 0.949 0.950 0.946 0.928 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 15 16 14 18 17 19 + overlap 0.681 0.711 1.000 0.696 0.664 0.751 0.939 0.847 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7503 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.69E-4 2.71E-4 2.72E-4 4.53E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.57E-2 2.70E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.16 0.16 0.16 0.17 0.17 0.17 2.76E-2 0.0 0.0 0.0 +dft:xcrho 42 57 72 3.90E-2 4.05E-2 4.20E-2 3.92E-2 3.99E-2 4.08E-2 5.66E-4 0.0 0.0 0.0 +dft:tabcd 42 57 72 5.00E-2 5.40E-2 5.80E-2 5.32E-2 5.53E-2 5.69E-2 7.91E-4 0.0 0.0 0.0 +dft:ebf 42 57 72 2.40E-2 2.50E-2 2.60E-2 2.31E-2 2.36E-2 2.40E-2 3.33E-4 0.0 0.0 0.0 +dft:excf 42 57 72 5.00E-3 7.25E-3 1.00E-2 7.78E-3 8.01E-3 8.27E-3 1.15E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.45E-4 8.46E-4 8.47E-4 6.52E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.29E-5 4.52E-5 4.74E-5 7.91E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.18E-3 1.18E-3 1.18E-3 9.86E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 4.07E-3 4.07E-3 4.07E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.16 0.16 0.16 0.17 0.17 0.17 2.77E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.00E-3 2.00E-3 2.59E-3 2.66E-3 2.70E-3 2.96E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.50E-3 6.00E-3 5.89E-3 5.91E-3 5.91E-3 5.91E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.20 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0 +dft:total 1 1 1 0.20 0.21 0.21 0.22 0.22 0.22 0.22 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 3.78D-05s - Task times cpu: 2.3s wall: 2.3s + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 T F F F F 1.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 10.5 + Time prior to 1st pass: 10.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.7399500911 -3.42D+02 1.77D-02 2.91D-02 10.6 + 5.11D-03 2.50D-03 + d= 0,ls=0.0,diis 2 -341.7603466378 -2.04D-02 3.08D-03 1.01D-03 10.6 + 3.17D-03 1.12D-03 + d= 0,ls=0.0,diis 3 -341.7613066962 -9.60D-04 1.33D-03 7.87D-05 10.6 + 1.62D-03 1.18D-04 + d= 0,ls=0.0,diis 4 -341.7614628331 -1.56D-04 2.27D-04 1.82D-06 10.6 + 3.89D-04 5.38D-06 + d= 0,ls=0.0,diis 5 -341.7614682892 -5.46D-06 2.95D-05 5.91D-08 10.6 + 2.81D-05 2.48D-08 + d= 0,ls=0.0,diis 6 -341.7614683338 -4.45D-08 2.75D-06 5.31D-10 10.6 + 6.02D-07 4.51D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.761468333785 + One electron energy = -471.692428865628 + Coulomb energy = 153.647970172514 + Exchange-Corr. energy = -23.717009640672 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990330 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.006632D+01 + MO Center= -1.3D-18, -1.6D-19, 2.0D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996939 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.585670D+00 + MO Center= 4.0D-17, -5.7D-17, -1.4D-16, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050934 1 P s 1 0.300779 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.488809D+00 + MO Center= 5.0D-18, 2.1D-17, -3.6D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.987380 1 P py + + Vector 4 Occ=1.000000D+00 E=-5.488809D+00 + MO Center= -7.0D-17, 3.6D-17, 9.6D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.986643 1 P pz + + Vector 5 Occ=1.000000D+00 E=-5.488809D+00 + MO Center= -5.4D-18, -4.1D-17, -3.2D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997782 1 P px + + Vector 6 Occ=1.000000D+00 E=-8.700789D-01 + MO Center= -4.4D-17, 3.1D-17, 7.6D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.589142 1 P s 4 -0.449635 1 P s + 2 0.347522 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.221215D-01 + MO Center= 2.7D-16, -3.5D-17, -5.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.788752 1 P pz 13 -0.332454 1 P pz + 7 -0.269479 1 P pz + + Vector 8 Occ=1.000000D+00 E=-4.221215D-01 + MO Center= 8.1D-17, 2.4D-16, -1.0D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.706609 1 P px 9 0.361094 1 P py + 11 -0.297831 1 P px 5 -0.241415 1 P px + 12 -0.152199 1 P py + + Vector 9 Occ=1.000000D+00 E=-4.221215D-01 + MO Center= 1.0D-16, -3.9D-16, -1.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.701468 1 P py 8 -0.361496 1 P px + 12 -0.295664 1 P py 6 -0.239659 1 P py + 11 0.152368 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.262217D-01 + MO Center= -9.3D-16, -1.0D-16, -8.5D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.237329 1 P px 8 1.089522 1 P px + 5 -0.260444 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.262217D-01 + MO Center= 6.6D-17, 3.8D-16, 4.8D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.232553 1 P py 9 1.085316 1 P py + 6 -0.259439 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.262217D-01 + MO Center= -1.3D-17, -3.5D-17, -1.0D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.235958 1 P pz 10 1.088314 1 P pz + 7 -0.260156 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.834857D-01 + MO Center= 7.9D-16, -8.5D-16, 1.3D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837406 1 P s 3 1.457995 1 P s + 14 -0.154774 1 P dxx 17 -0.154774 1 P dyy + 19 -0.154774 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.161973D-01 + MO Center= 1.4D-16, 2.0D-16, 2.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.866156 1 P dyy 14 0.857099 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 8.161973D-01 + MO Center= -6.3D-17, 6.1D-17, 6.2D-19, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.997490 1 P dzz 14 -0.505628 1 P dxx + 17 -0.491862 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 8.161973D-01 + MO Center= 6.6D-17, 3.9D-16, -4.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.251557 1 P dxy 18 1.142952 1 P dyz + 16 -0.346509 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 8.161973D-01 + MO Center= 1.5D-16, 8.4D-17, 2.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.364666 1 P dxz 15 0.892724 1 P dxy + 18 -0.558641 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 8.161973D-01 + MO Center= 1.5D-16, 3.0D-16, -3.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.171155 1 P dyz 16 0.998956 1 P dxz + 15 -0.788250 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.554891D+00 + MO Center= -6.7D-19, -3.1D-18, 4.8D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.901298 1 P s 14 2.588616 1 P dxx + 17 2.588616 1 P dyy 19 2.588616 1 P dzz + 2 0.625333 1 P s 1 0.201850 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.004446D+01 + MO Center= -2.0D-18, -4.2D-19, -5.5D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997019 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.564281D+00 + MO Center= -3.6D-17, -4.2D-17, 7.2D-17, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051037 1 P s 1 0.300586 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.449480D+00 + MO Center= 1.7D-17, -6.4D-18, -3.4D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.792675 1 P px 7 0.606144 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.449480D+00 + MO Center= -3.1D-17, 3.2D-17, 6.7D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.986987 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.449480D+00 + MO Center= 3.1D-17, 2.0D-17, -3.1D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.784655 1 P pz 5 -0.598754 1 P px + + Vector 6 Occ=1.000000D+00 E=-6.283851D-01 + MO Center= -9.4D-17, 6.1D-17, 1.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.592367 1 P s 4 -0.485312 1 P s + 2 0.347491 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.780938D-02 + MO Center= -2.8D-17, -8.2D-18, 6.8D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.622066 1 P px 8 -0.458430 1 P px + 13 0.186816 1 P pz 5 0.185500 1 P px + + Vector 8 Occ=0.000000D+00 E=-1.780938D-02 + MO Center= 5.4D-17, -5.4D-18, -2.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.621879 1 P pz 10 -0.458292 1 P pz + 11 -0.186715 1 P px 7 0.185445 1 P pz + + Vector 9 Occ=0.000000D+00 E=-1.780938D-02 + MO Center= 1.9D-16, -2.9D-16, -1.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.649302 1 P py 9 -0.478501 1 P py + 6 0.193622 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.866377D-01 + MO Center= -8.5D-16, -2.4D-16, 3.1D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.163317 1 P px 11 1.024143 1 P px + 10 -0.439100 1 P pz 13 -0.386568 1 P pz + 5 -0.299117 1 P px 9 0.247390 1 P py + 12 0.217794 1 P py + + Vector 11 Occ=0.000000D+00 E= 3.866377D-01 + MO Center= 5.9D-17, -2.3D-16, 1.4D-17, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.221123 1 P py 12 1.075033 1 P py + 6 -0.313980 1 P py 8 -0.311721 1 P px + 11 -0.274428 1 P px + + Vector 12 Occ=0.000000D+00 E= 3.866377D-01 + MO Center= 4.4D-16, 2.6D-16, 1.3D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.181314 1 P pz 13 1.039986 1 P pz + 8 0.396031 1 P px 11 0.348652 1 P px + 7 -0.303744 1 P pz 9 0.234465 1 P py + 12 0.206415 1 P py + + Vector 13 Occ=0.000000D+00 E= 4.099259D-01 + MO Center= 3.7D-16, 1.7D-16, -1.5D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.828241 1 P s 3 1.433180 1 P s + 14 -0.171038 1 P dxx 17 -0.171038 1 P dyy + 19 -0.171038 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.282156D-01 + MO Center= -4.0D-18, -1.4D-16, 4.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.910209 1 P dxx 17 -0.795284 1 P dyy + 15 0.191921 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 9.282156D-01 + MO Center= 1.8D-16, 1.8D-16, -1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.961966 1 P dzz 17 -0.588910 1 P dyy + 16 -0.420981 1 P dxz 14 -0.373056 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 9.282156D-01 + MO Center= -1.3D-16, 5.4D-17, -8.8D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.421464 1 P dxy 16 0.937472 1 P dxz + 14 -0.164470 1 P dxx 19 0.151755 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 9.282156D-01 + MO Center= 2.5D-17, 1.7D-16, 1.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.420017 1 P dyz 16 0.787846 1 P dxz + 15 -0.569067 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 9.282156D-01 + MO Center= -2.6D-16, -1.2D-16, -1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.147078 1 P dxz 18 -0.987932 1 P dyz + 15 -0.786610 1 P dxy 19 0.159941 1 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.576147D+00 + MO Center= 6.8D-19, 4.8D-18, 1.7D-18, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.907140 1 P s 14 2.587751 1 P dxx + 17 2.587751 1 P dyy 19 2.587751 1 P dzz + 2 0.624976 1 P s 1 0.202139 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 8 7 9 10 + overlap 1.000 1.000 0.961 0.778 0.817 1.000 0.909 0.830 0.846 0.836 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 18 16 17 19 + overlap 0.883 0.848 1.000 0.985 0.971 0.844 0.860 0.971 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7504 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.66E-4 2.68E-4 2.69E-4 4.48E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.52E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 7.10E-2 7.32E-2 7.60E-2 7.79E-2 7.79E-2 7.79E-2 1.30E-2 0.0 0.0 0.0 +dft:xcrho 54 57 60 1.20E-2 1.40E-2 1.70E-2 1.55E-2 1.60E-2 1.65E-2 2.76E-4 0.0 0.0 0.0 +dft:tabcd 54 57 60 5.00E-3 1.10E-2 1.50E-2 1.17E-2 1.21E-2 1.28E-2 2.13E-4 0.0 0.0 0.0 +dft:ebf 54 57 60 8.00E-3 1.22E-2 1.50E-2 7.33E-3 7.76E-3 8.01E-3 1.34E-4 0.0 0.0 0.0 +dft:excf 54 57 60 4.00E-3 6.75E-3 1.10E-2 6.45E-3 6.66E-3 6.85E-3 1.14E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.41E-4 8.44E-4 8.46E-4 6.51E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 9.99E-4 1.00E-3 1.00E-3 5.17E-5 5.45E-5 5.79E-5 9.66E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.19E-3 1.20E-3 1.21E-3 1.01E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.75E-3 5.00E-3 4.07E-3 4.07E-3 4.07E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 7.20E-2 7.42E-2 7.70E-2 7.87E-2 7.87E-2 7.87E-2 1.31E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 0.0 0.0 2.56E-3 2.63E-3 2.66E-3 2.92E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 4.75E-3 5.00E-3 5.72E-3 5.74E-3 5.74E-3 5.74E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 7.56D-05s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + perdew86 is a nonlocal functional; adding perdew81 local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 T F F F F 1.000000 0.000000 + 4 F T F F F 1.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 10.7 + Time prior to 1st pass: 10.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2295328994 -3.41D+02 1.64D-02 2.53D-02 10.7 + 4.36D-03 1.96D-03 + d= 0,ls=0.0,diis 2 -341.2475155183 -1.80D-02 3.17D-03 9.93D-04 10.7 + 2.85D-03 9.20D-04 + d= 0,ls=0.0,diis 3 -341.2484238985 -9.08D-04 1.23D-03 6.91D-05 10.8 + 1.41D-03 9.34D-05 + d= 0,ls=0.0,diis 4 -341.2485545820 -1.31D-04 2.18D-04 1.64D-06 10.8 + 3.73D-04 5.07D-06 + d= 0,ls=0.0,diis 5 -341.2485597266 -5.14D-06 2.83D-05 5.55D-08 10.8 + 2.80D-05 2.49D-08 + d= 0,ls=0.0,diis 6 -341.2485597703 -4.37D-08 2.60D-06 4.86D-10 10.9 + 6.50D-07 4.01D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.248559770308 + One electron energy = -471.582346914903 + Coulomb energy = 153.528063183115 + Exchange-Corr. energy = -23.194276038519 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989930 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.000301D+01 + MO Center= -9.7D-19, 2.7D-18, -1.3D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996938 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.568928D+00 + MO Center= -3.3D-17, 1.4D-16, -1.8D-16, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050958 1 P s 1 0.300794 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.464113D+00 + MO Center= 8.5D-17, -1.2D-16, 7.8D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.804816 1 P px 6 -0.576840 1 P py + + Vector 4 Occ=1.000000D+00 E=-5.464113D+00 + MO Center= -3.3D-17, -6.2D-17, 7.6D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.719561 1 P py 7 -0.542000 1 P pz + 5 0.430202 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.464113D+00 + MO Center= 1.1D-17, 3.2D-17, 9.4D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.828680 1 P pz 5 0.404725 1 P px + 6 0.382221 1 P py + + Vector 6 Occ=1.000000D+00 E=-8.637336D-01 + MO Center= 1.0D-17, -9.0D-17, 2.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.575793 1 P s 4 -0.458130 1 P s + 2 0.346655 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.172361D-01 + MO Center= 2.4D-16, 4.3D-17, 5.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.756415 1 P py 12 -0.327851 1 P py + 6 -0.259493 1 P py 10 0.176818 1 P pz + + Vector 8 Occ=1.000000D+00 E=-4.172361D-01 + MO Center= 1.9D-16, 1.0D-16, -1.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.745763 1 P pz 13 -0.323234 1 P pz + 7 -0.255839 1 P pz 9 -0.201281 1 P py + 8 -0.155053 1 P px + + Vector 9 Occ=1.000000D+00 E=-4.172361D-01 + MO Center= 5.1D-17, 1.4D-16, 1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.761174 1 P px 11 -0.329914 1 P px + 5 -0.261126 1 P px 10 0.182458 1 P pz + + Vector 10 Occ=0.000000D+00 E= 3.340340D-01 + MO Center= -6.8D-17, -3.6D-17, -3.4D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.177913 1 P pz 10 1.042862 1 P pz + 11 -0.342106 1 P px 8 -0.302882 1 P px + 7 -0.250084 1 P pz 12 -0.215593 1 P py + 9 -0.190874 1 P py + + Vector 11 Occ=0.000000D+00 E= 3.340340D-01 + MO Center= -3.9D-17, -7.2D-16, -1.1D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.226580 1 P py 9 1.085948 1 P py + 6 -0.260416 1 P py 13 0.208260 1 P pz + 10 0.184382 1 P pz + + Vector 12 Occ=0.000000D+00 E= 3.340340D-01 + MO Center= -2.8D-16, -1.7D-16, 1.8D-18, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.196174 1 P px 8 1.059029 1 P px + 13 0.346619 1 P pz 10 0.306878 1 P pz + 5 -0.253961 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.868715D-01 + MO Center= 3.4D-17, 6.4D-16, 5.9D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.835302 1 P s 3 1.452207 1 P s + 14 -0.158618 1 P dxx 17 -0.158618 1 P dyy + 19 -0.158618 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.220160D-01 + MO Center= -6.3D-18, -4.0D-17, -6.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.945373 1 P dyy 19 -0.748443 1 P dzz + 14 -0.196931 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 8.220160D-01 + MO Center= 3.0D-16, -7.7D-18, 1.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.956329 1 P dxx 19 -0.635220 1 P dzz + 16 -0.384933 1 P dxz 17 -0.321109 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 8.220160D-01 + MO Center= 5.0D-16, 3.8D-16, 1.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.009975 1 P dyz 15 0.990982 1 P dxy + 16 0.974588 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 8.220160D-01 + MO Center= 2.4D-16, 4.0D-16, -2.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.314735 1 P dyz 15 -1.095179 1 P dxy + 16 -0.256917 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 8.220160D-01 + MO Center= 2.5D-16, 1.2D-16, -3.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.353484 1 P dxz 15 -0.896099 1 P dxy + 18 -0.496930 1 P dyz 14 0.175241 1 P dxx + 19 -0.168272 1 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.570799D+00 + MO Center= 2.3D-20, -1.8D-18, 2.8D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.904037 1 P s 14 2.588359 1 P dxx + 17 2.588359 1 P dyy 19 2.588359 1 P dzz + 2 0.625724 1 P s 1 0.202030 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.998116D+01 + MO Center= -8.0D-19, -1.1D-19, 3.7D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997019 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.547279D+00 + MO Center= -1.2D-17, 6.3D-18, 1.9D-18, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051155 1 P s 1 0.300633 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.424348D+00 + MO Center= 4.1D-17, 5.0D-17, -7.7D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.943890 1 P py 5 -0.300310 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.424348D+00 + MO Center= -3.4D-17, -2.0D-17, -2.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.810402 1 P px 7 0.550717 1 P pz + 6 0.188074 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.424348D+00 + MO Center= 6.7D-18, -2.4D-17, -3.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.823301 1 P pz 5 -0.498472 1 P px + 6 -0.262893 1 P py + + Vector 6 Occ=1.000000D+00 E=-6.166191D-01 + MO Center= -1.8D-16, -3.3D-18, -5.6D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.588343 1 P s 4 -0.483459 1 P s + 2 0.346906 1 P s + + Vector 7 Occ=0.000000D+00 E=-3.978316D-03 + MO Center= -6.8D-17, 7.9D-17, 1.0D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.433831 1 P py 13 -0.372103 1 P pz + 9 -0.327846 1 P py 11 0.294721 1 P px + 10 0.281199 1 P pz 8 -0.222721 1 P px + + Vector 8 Occ=0.000000D+00 E=-3.978316D-03 + MO Center= 3.5D-17, 1.1D-16, 1.0D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.522543 1 P pz 10 -0.394887 1 P pz + 12 0.275709 1 P py 11 0.253897 1 P px + 9 -0.208354 1 P py 8 -0.191870 1 P px + 7 0.159149 1 P pz + + Vector 9 Occ=0.000000D+00 E=-3.978316D-03 + MO Center= 1.1D-16, -7.7D-17, -5.7D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.512061 1 P px 8 -0.386965 1 P px + 12 -0.386401 1 P py 9 0.292004 1 P py + 5 0.155957 1 P px + + Vector 10 Occ=0.000000D+00 E= 4.028379D-01 + MO Center= -5.3D-17, 3.1D-18, 2.0D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.260280 1 P pz 13 1.115664 1 P pz + 7 -0.324047 1 P pz + + Vector 11 Occ=0.000000D+00 E= 4.028379D-01 + MO Center= -2.1D-16, 6.3D-17, 4.3D-17, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.988694 1 P py 12 0.875242 1 P py + 8 -0.786424 1 P px 11 -0.696183 1 P px + 6 -0.254216 1 P py 5 0.202208 1 P px + + Vector 12 Occ=0.000000D+00 E= 4.028379D-01 + MO Center= -1.2D-15, -8.7D-16, -3.6D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.984812 1 P px 11 0.871806 1 P px + 9 0.789135 1 P py 12 0.698583 1 P py + 5 -0.253218 1 P px 6 -0.202905 1 P py + + Vector 13 Occ=0.000000D+00 E= 4.247316D-01 + MO Center= 1.5D-15, 5.1D-16, -2.1D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.828725 1 P s 3 1.428815 1 P s + 14 -0.172675 1 P dxx 17 -0.172675 1 P dyy + 19 -0.172675 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.393733D-01 + MO Center= -7.0D-17, 1.4D-16, -2.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.548904 1 P dyz 16 -0.579100 1 P dxz + 19 0.285417 1 P dzz 17 -0.158642 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 9.393733D-01 + MO Center= 1.2D-16, 3.9D-16, 2.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.931949 1 P dyy 19 -0.616719 1 P dzz + 15 0.430104 1 P dxy 14 -0.315230 1 P dxx + 16 -0.254259 1 P dxz 18 0.232125 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 9.393733D-01 + MO Center= 2.5D-16, 2.1D-17, -1.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.866340 1 P dxx 16 -0.753070 1 P dxz + 19 -0.598530 1 P dzz 15 0.268095 1 P dxy + 17 -0.267810 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 9.393733D-01 + MO Center= 8.9D-17, -9.0D-17, 8.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.041783 1 P dxy 16 -0.939639 1 P dxz + 18 -0.675936 1 P dyz 19 0.422072 1 P dzz + 14 -0.311588 1 P dxx + + Vector 18 Occ=0.000000D+00 E= 9.393733D-01 + MO Center= -2.6D-17, 2.7D-16, 2.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.279722 1 P dxy 16 1.072361 1 P dxz + 18 0.300204 1 P dyz 14 0.192163 1 P dxx + + Vector 19 Occ=0.000000D+00 E= 3.597177D+00 + MO Center= 3.0D-19, 2.4D-18, 1.2D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.908583 1 P s 14 2.587627 1 P dxx + 17 2.587627 1 P dyy 19 2.587627 1 P dzz + 2 0.625161 1 P s 1 0.202210 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 7 9 10 + overlap 1.000 1.000 0.805 0.853 0.860 1.000 0.702 0.784 0.663 0.936 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 16 18 14 17 19 + overlap 0.764 0.740 1.000 0.955 0.966 0.895 0.664 0.706 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7502 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 9.99D-08 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.77E-4 2.79E-4 2.80E-4 4.67E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.47E-2 2.60E-2 2.65E-2 2.65E-2 2.65E-2 2.65E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.17 0.17 0.17 0.17 0.17 0.17 2.90E-2 0.0 0.0 0.0 +dft:xcrho 42 57 78 3.40E-2 3.77E-2 4.30E-2 3.82E-2 3.90E-2 3.94E-2 5.05E-4 0.0 0.0 0.0 +dft:tabcd 42 57 78 5.40E-2 5.75E-2 6.00E-2 5.27E-2 5.52E-2 5.75E-2 7.38E-4 0.0 0.0 0.0 +dft:ebf 42 57 78 2.20E-2 2.47E-2 2.70E-2 2.28E-2 2.38E-2 2.47E-2 3.16E-4 0.0 0.0 0.0 +dft:excf 42 57 78 1.20E-2 1.72E-2 2.00E-2 1.75E-2 1.78E-2 1.81E-2 2.32E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 8.52E-4 8.54E-4 8.56E-4 6.59E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 1.00E-3 1.00E-3 1.00E-3 5.27E-5 5.40E-5 5.58E-5 9.30E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.17E-3 1.17E-3 1.17E-3 9.78E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.75E-3 5.00E-3 4.07E-3 4.07E-3 4.07E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.17 0.17 0.18 0.17 0.17 0.17 2.91E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.00E-3 2.00E-3 2.56E-3 2.64E-3 2.67E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 4.50E-3 5.00E-3 6.01E-3 6.02E-3 6.03E-3 6.03E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.21 0.21 0.21 0.22 0.22 0.22 0.22 0.0 0.0 0.0 +dft:total 1 1 1 0.22 0.22 0.22 0.23 0.23 0.23 0.23 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 3.78D-05s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + perdew91 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 1.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 10.9 + Time prior to 1st pass: 10.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2093745742 -3.41D+02 1.68D-02 2.68D-02 10.9 + 4.43D-03 2.11D-03 + d= 0,ls=0.0,diis 2 -341.2284219300 -1.90D-02 3.37D-03 1.12D-03 11.0 + 2.75D-03 8.68D-04 + d= 0,ls=0.0,diis 3 -341.2293379319 -9.16D-04 1.20D-03 6.82D-05 11.0 + 1.34D-03 8.99D-05 + d= 0,ls=0.0,diis 4 -341.2294626610 -1.25D-04 2.27D-04 1.73D-06 11.0 + 4.03D-04 6.02D-06 + d= 0,ls=0.0,diis 5 -341.2294687451 -6.08D-06 3.03D-05 6.25D-08 11.1 + 3.21D-05 3.19D-08 + d= 0,ls=0.0,diis 6 -341.2294687989 -5.38D-08 2.82D-06 5.87D-10 11.1 + 7.72D-07 5.33D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.229468798865 + One electron energy = -471.629005748696 + Coulomb energy = 153.578906263870 + Exchange-Corr. energy = -23.179369314039 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990100 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.999044D+01 + MO Center= 9.5D-20, -1.9D-18, -4.5D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996904 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.563590D+00 + MO Center= -8.0D-17, -4.9D-17, 8.6D-17, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050946 1 P s 1 0.300865 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.462211D+00 + MO Center= 3.3D-17, 8.8D-17, 9.2D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.805211 1 P py 5 0.503784 1 P px + 7 0.307613 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.462211D+00 + MO Center= 4.4D-17, -9.6D-18, -8.6D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.838492 1 P pz 6 -0.478978 1 P py + 5 0.253574 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.462211D+00 + MO Center= 7.8D-17, -4.0D-17, -1.2D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.823827 1 P px 7 -0.446199 1 P pz + 6 -0.344971 1 P py + + Vector 6 Occ=1.000000D+00 E=-8.625699D-01 + MO Center= -2.5D-16, -8.7D-17, -2.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.567676 1 P s 4 -0.459320 1 P s + 2 0.345871 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.166830D-01 + MO Center= 1.6D-16, 5.6D-17, -9.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.607712 1 P py 10 -0.473795 1 P pz + 12 -0.260332 1 P py 6 -0.208138 1 P py + 13 0.202964 1 P pz 8 0.175921 1 P px + 7 0.162272 1 P pz + + Vector 8 Occ=1.000000D+00 E=-4.166830D-01 + MO Center= 1.5D-16, -4.6D-18, -2.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.616600 1 P px 9 -0.402493 1 P py + 10 -0.287313 1 P pz 11 -0.264139 1 P px + 5 -0.211181 1 P px 12 0.172420 1 P py + + Vector 9 Occ=1.000000D+00 E=-4.166830D-01 + MO Center= 3.5D-16, 2.3D-16, 4.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.563661 1 P pz 8 0.462170 1 P px + 9 0.305662 1 P py 13 -0.241461 1 P pz + 11 -0.197984 1 P px 7 -0.193050 1 P pz + 5 -0.158290 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.378666D-01 + MO Center= -7.2D-17, -1.1D-17, 1.5D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.245924 1 P pz 10 1.100552 1 P pz + 7 -0.263568 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.378666D-01 + MO Center= 4.5D-18, -1.1D-15, -5.2D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.245920 1 P py 9 1.100549 1 P py + 6 -0.263567 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.378666D-01 + MO Center= -1.3D-15, -3.0D-16, 6.2D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.246169 1 P px 8 1.100769 1 P px + 5 -0.263620 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.921931D-01 + MO Center= 1.0D-15, 1.1D-15, -2.4D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.835003 1 P s 3 1.449341 1 P s + 14 -0.160055 1 P dxx 17 -0.160055 1 P dyy + 19 -0.160055 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.226800D-01 + MO Center= 1.1D-16, 2.3D-16, -2.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.954481 1 P dyy 14 -0.729452 1 P dxx + 19 -0.225030 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 8.226800D-01 + MO Center= 1.1D-16, -6.3D-17, 3.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.957541 1 P dzz 14 -0.674611 1 P dxx + 17 -0.282930 1 P dyy 16 -0.219156 1 P dxz + 18 0.165672 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 8.226800D-01 + MO Center= 4.7D-16, 1.9D-16, -1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.599500 1 P dxz 18 0.567521 1 P dyz + 15 -0.297643 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 8.226800D-01 + MO Center= 2.7D-16, 5.5D-16, 1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.536201 1 P dxy 18 0.773885 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 8.226800D-01 + MO Center= 7.6D-17, 5.5D-17, 9.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.429488 1 P dyz 15 -0.726374 1 P dxy + 16 -0.625753 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.574913D+00 + MO Center= -7.0D-18, -5.1D-18, 1.8D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.905528 1 P s 14 2.588236 1 P dxx + 17 2.588236 1 P dyy 19 2.588236 1 P dzz + 2 0.626187 1 P s 1 0.202221 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.996848D+01 + MO Center= -3.0D-18, -1.7D-19, 7.6D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996985 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.541874D+00 + MO Center= 3.7D-17, 4.5D-18, -7.7D-17, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051200 1 P s 1 0.300721 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.422118D+00 + MO Center= -2.2D-17, 4.4D-17, 3.1D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.819239 1 P py 5 -0.548714 1 P px + 7 0.153033 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.422118D+00 + MO Center= 1.2D-17, -7.4D-17, 7.2D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.801253 1 P pz 6 -0.426944 1 P py + 5 -0.413970 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.422118D+00 + MO Center= -4.6D-17, 4.2D-17, -3.3D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.723326 1 P px 7 0.574660 1 P pz + 6 0.377128 1 P py + + Vector 6 Occ=1.000000D+00 E=-6.090370D-01 + MO Center= 7.3D-18, -1.1D-17, 4.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.588806 1 P s 4 -0.475010 1 P s + 2 0.346373 1 P s + + Vector 7 Occ=0.000000D+00 E= 9.015528D-03 + MO Center= 1.7D-16, -7.1D-17, -2.0D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.437368 1 P px 13 -0.436619 1 P pz + 8 -0.357109 1 P px 10 0.356497 1 P pz + + Vector 8 Occ=0.000000D+00 E= 9.015528D-03 + MO Center= -9.4D-17, -1.4D-16, -3.4D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.520092 1 P py 9 -0.424653 1 P py + 11 0.284012 1 P px 8 -0.231895 1 P px + 13 0.191872 1 P pz 6 0.168217 1 P py + 10 -0.156662 1 P pz + + Vector 9 Occ=0.000000D+00 E= 9.015528D-03 + MO Center= -1.3D-16, 1.9D-16, -1.3D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.400653 1 P pz 11 0.340617 1 P px + 12 -0.333813 1 P py 10 -0.327132 1 P pz + 8 -0.278112 1 P px 9 0.272557 1 P py + + Vector 10 Occ=0.000000D+00 E= 4.177155D-01 + MO Center= 6.1D-16, -4.5D-16, 1.4D-15, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.222064 1 P pz 13 1.100560 1 P pz + 7 -0.312730 1 P pz 8 0.283766 1 P px + 11 0.255553 1 P px + + Vector 11 Occ=0.000000D+00 E= 4.177155D-01 + MO Center= -2.1D-16, -2.8D-15, -4.8D-16, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.254247 1 P py 12 1.129543 1 P py + 6 -0.320966 1 P py + + Vector 12 Occ=0.000000D+00 E= 4.177155D-01 + MO Center= -3.1D-15, -1.7D-16, 4.9D-16, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.223543 1 P px 11 1.101891 1 P px + 5 -0.313108 1 P px 10 -0.282655 1 P pz + 13 -0.254552 1 P pz + + Vector 13 Occ=0.000000D+00 E= 4.425680D-01 + MO Center= 3.3D-15, 2.8D-15, -1.9D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.830949 1 P s 3 1.428675 1 P s + 14 -0.171481 1 P dxx 17 -0.171481 1 P dyy + 19 -0.171481 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.457142D-01 + MO Center= 3.0D-16, 1.6D-16, 1.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.705320 1 P dxy 17 0.171212 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 9.457142D-01 + MO Center= -6.9D-17, -5.4D-17, 5.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.937249 1 P dyy 14 -0.717177 1 P dxx + 15 -0.279429 1 P dxy 19 -0.220071 1 P dzz + 18 -0.176143 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 9.457142D-01 + MO Center= -4.2D-16, 2.5D-16, -5.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.440472 1 P dxz 18 -0.912089 1 P dyz + 19 0.164228 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 9.457142D-01 + MO Center= -1.6D-16, 1.5D-16, 1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.848669 1 P dzz 16 -0.628804 1 P dxz + 14 -0.588135 1 P dxx 18 -0.573321 1 P dyz + 17 -0.260534 1 P dyy + + Vector 18 Occ=0.000000D+00 E= 9.457142D-01 + MO Center= 1.6D-16, 5.0D-17, 3.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.343658 1 P dyz 16 0.721882 1 P dxz + 19 0.440666 1 P dzz 14 -0.366161 1 P dxx + + Vector 19 Occ=0.000000D+00 E= 3.605074D+00 + MO Center= 1.4D-17, 1.1D-17, 6.6D-18, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.908566 1 P s 14 2.587687 1 P dxx + 17 2.587687 1 P dyy 19 2.587687 1 P dzz + 2 0.625479 1 P s 1 0.202296 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 9 7 8 10 + overlap 1.000 1.000 0.848 0.774 0.806 1.000 0.657 0.842 0.786 0.945 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 17 18 14 16 19 + overlap 0.969 0.947 1.000 0.979 0.874 0.679 0.866 0.757 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7501 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.70E-4 2.72E-4 2.73E-4 4.55E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.45E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.18 0.19 0.19 0.19 0.19 0.19 3.22E-2 0.0 0.0 0.0 +dft:xcrho 42 57 72 3.70E-2 3.82E-2 4.10E-2 3.82E-2 3.89E-2 3.94E-2 5.47E-4 0.0 0.0 0.0 +dft:tabcd 42 57 72 4.50E-2 5.37E-2 5.80E-2 5.12E-2 5.43E-2 5.63E-2 7.81E-4 0.0 0.0 0.0 +dft:ebf 42 57 72 2.00E-2 2.27E-2 2.70E-2 2.31E-2 2.37E-2 2.51E-2 3.48E-4 0.0 0.0 0.0 +dft:excf 42 57 72 3.10E-2 3.37E-2 3.60E-2 3.33E-2 3.45E-2 3.67E-2 5.09E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 8.50E-4 8.51E-4 8.54E-4 6.57E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.64E-5 4.84E-5 8.07E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.19E-3 1.19E-3 1.19E-3 9.95E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 5.00E-3 4.07E-3 4.08E-3 4.08E-3 6.80E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.18 0.19 0.19 0.19 0.19 0.19 3.23E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 7.50E-4 1.00E-3 2.56E-3 2.64E-3 2.67E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 5.99E-3 6.01E-3 6.01E-3 6.01E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.22 0.23 0.23 0.24 0.24 0.24 0.24 0.0 0.0 0.0 +dft:total 1 1 1 0.23 0.23 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.51D-04s + + + Task times cpu: 0.2s wall: 0.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 T T F F F 1.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + OP_Becke88 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 11.1 + Time prior to 1st pass: 11.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1769795644 -3.41D+02 1.70D-02 2.63D-02 11.2 + 3.55D-03 1.19D-03 + d= 0,ls=0.0,diis 2 -341.1958686272 -1.89D-02 3.08D-03 9.49D-04 11.2 + 3.34D-03 1.15D-03 + d= 0,ls=0.0,diis 3 -341.1968567762 -9.88D-04 1.28D-03 7.17D-05 11.2 + 1.64D-03 1.24D-04 + d= 0,ls=0.0,diis 4 -341.1970140154 -1.57D-04 2.36D-04 1.89D-06 11.3 + 4.17D-04 6.23D-06 + d= 0,ls=0.0,diis 5 -341.1970203101 -6.29D-06 3.03D-05 6.32D-08 11.3 + 2.77D-05 2.40D-08 + d= 0,ls=0.0,diis 6 -341.1970203571 -4.70D-08 2.80D-06 5.51D-10 11.3 + 6.67D-07 6.00D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.197020357105 + One electron energy = -471.593886518323 + Coulomb energy = 153.540148440977 + Exchange-Corr. energy = -23.143282279759 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990137 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.000243D+01 + MO Center= 2.6D-19, 4.4D-19, -3.2D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996905 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.554669D+00 + MO Center= 1.4D-17, 7.0D-18, -4.1D-17, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050478 1 P s 1 0.300703 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.457296D+00 + MO Center= -1.7D-17, -3.1D-17, 1.9D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.931476 1 P px 6 -0.267247 1 P py + 7 0.239818 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.457296D+00 + MO Center= -1.3D-17, -1.1D-17, 6.0D-19, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.917822 1 P py 5 0.321406 1 P px + 7 -0.225572 1 P pz + + Vector 5 Occ=1.000000D+00 E=-5.457296D+00 + MO Center= 1.2D-17, 1.3D-18, 4.1D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.942437 1 P pz 6 0.287686 1 P py + 5 -0.160101 1 P px + + Vector 6 Occ=1.000000D+00 E=-8.514584D-01 + MO Center= 1.7D-16, -4.2D-17, 4.2D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.585078 1 P s 4 -0.451424 1 P s + 2 0.347637 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.038972D-01 + MO Center= 5.0D-17, 8.7D-17, -2.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.570433 1 P px 9 -0.396052 1 P py + 10 -0.378333 1 P pz 11 -0.243904 1 P px + 5 -0.195483 1 P px 12 0.169342 1 P py + 13 0.161766 1 P pz + + Vector 8 Occ=1.000000D+00 E=-4.038972D-01 + MO Center= 2.6D-16, -2.0D-16, 5.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.647024 1 P pz 9 -0.436960 1 P py + 13 -0.276652 1 P pz 7 -0.221730 1 P pz + 12 0.186834 1 P py + + Vector 9 Occ=1.000000D+00 E=-4.038972D-01 + MO Center= 4.6D-17, -5.8D-17, -2.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.533085 1 P px 9 0.526873 1 P py + 10 0.252212 1 P pz 11 -0.227935 1 P px + 12 -0.225279 1 P py 5 -0.182684 1 P px + 6 -0.180555 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.420060D-01 + MO Center= -1.5D-16, 9.5D-17, -2.2D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.747484 1 P px 12 -0.724528 1 P py + 13 0.685271 1 P pz 8 0.660027 1 P px + 9 -0.639757 1 P py 10 0.605093 1 P pz + 5 -0.158163 1 P px 6 0.153306 1 P py + + Vector 11 Occ=0.000000D+00 E= 3.420060D-01 + MO Center= -2.2D-16, 6.2D-18, 1.8D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.988830 1 P pz 10 0.873135 1 P pz + 11 -0.738546 1 P px 8 -0.652135 1 P px + 7 -0.209230 1 P pz 12 0.173306 1 P py + 5 0.156272 1 P px 9 0.153029 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.420060D-01 + MO Center= -5.7D-17, -7.2D-17, 8.3D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.999147 1 P py 9 0.882245 1 P py + 11 0.670139 1 P px 8 0.591731 1 P px + 13 0.325406 1 P pz 10 0.287333 1 P pz + 6 -0.211413 1 P py + + Vector 13 Occ=0.000000D+00 E= 4.007701D-01 + MO Center= 1.8D-16, -2.1D-16, 1.5D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.836968 1 P s 3 1.455917 1 P s + 14 -0.155963 1 P dxx 17 -0.155963 1 P dyy + 19 -0.155963 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.337002D-01 + MO Center= 1.3D-16, 4.4D-17, 5.2D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.964190 1 P dxx 17 -0.711663 1 P dyy + 19 -0.252526 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 8.337002D-01 + MO Center= -5.7D-18, 1.7D-16, -2.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.961097 1 P dzz 17 -0.698274 1 P dyy + 14 -0.262823 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 8.337002D-01 + MO Center= 6.5D-16, 4.4D-16, -6.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.529491 1 P dxz 18 0.711388 1 P dyz + 15 -0.370312 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 8.337002D-01 + MO Center= 4.8D-16, 1.7D-16, 1.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.670637 1 P dxy 18 0.374010 1 P dyz + 16 0.217840 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 8.337002D-01 + MO Center= 1.3D-16, -2.4D-16, -5.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.532574 1 P dyz 16 -0.769809 1 P dxz + 15 -0.241306 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.576428D+00 + MO Center= 5.6D-19, 5.9D-19, 8.3D-19, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.902271 1 P s 14 2.588551 1 P dxx + 17 2.588551 1 P dyy 19 2.588551 1 P dzz + 2 0.626010 1 P s 1 0.202105 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.997995D+01 + MO Center= 8.1D-19, -4.7D-19, -5.2D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996985 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.532034D+00 + MO Center= 4.6D-17, -1.8D-17, 4.2D-17, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050705 1 P s 1 0.300553 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.416713D+00 + MO Center= -1.7D-17, 1.2D-17, 8.1D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.926718 1 P py 5 -0.367658 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.416713D+00 + MO Center= -1.1D-17, -4.6D-17, -2.0D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.857091 1 P px 7 0.395448 1 P pz + 6 0.323313 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.416713D+00 + MO Center= 3.0D-17, 1.6D-18, -2.8D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.915205 1 P pz 5 -0.354596 1 P px + 6 -0.179379 1 P py + + Vector 6 Occ=1.000000D+00 E=-6.080887D-01 + MO Center= -5.2D-16, -3.2D-17, 1.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.571513 1 P s 4 -0.497187 1 P s + 2 0.346228 1 P s + + Vector 7 Occ=0.000000D+00 E= 5.300480D-04 + MO Center= 1.0D-16, 4.6D-16, -1.0D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.532105 1 P py 9 -0.400072 1 P py + 13 -0.276884 1 P pz 11 0.235408 1 P px + 10 0.208180 1 P pz 8 -0.176996 1 P px + 6 0.161352 1 P py + + Vector 8 Occ=0.000000D+00 E= 5.300480D-04 + MO Center= 1.8D-16, 6.7D-17, 2.1D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.482557 1 P px 13 0.426944 1 P pz + 8 -0.362819 1 P px 10 -0.321005 1 P pz + + Vector 9 Occ=0.000000D+00 E= 5.300480D-04 + MO Center= 1.8D-16, -2.1D-16, -2.4D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.395312 1 P pz 12 0.363327 1 P py + 11 -0.356285 1 P px 10 -0.297222 1 P pz + 9 -0.273174 1 P py 8 0.267879 1 P px + + Vector 10 Occ=0.000000D+00 E= 4.131034D-01 + MO Center= -4.3D-16, -2.2D-15, -6.0D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.212779 1 P py 12 1.072409 1 P py + 10 0.319326 1 P pz 6 -0.311807 1 P py + 13 0.282366 1 P pz 8 0.169998 1 P px + 11 0.150323 1 P px + + Vector 11 Occ=0.000000D+00 E= 4.131034D-01 + MO Center= -1.7D-15, 2.4D-16, 1.6D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.235409 1 P px 11 1.092420 1 P px + 5 -0.317625 1 P px 10 -0.253227 1 P pz + 13 -0.223918 1 P pz + + Vector 12 Occ=0.000000D+00 E= 4.131034D-01 + MO Center= -7.8D-16, 8.8D-16, -3.2D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.198168 1 P pz 13 1.059490 1 P pz + 9 -0.345727 1 P py 7 -0.308051 1 P pz + 12 -0.305712 1 P py 8 0.215791 1 P px + 11 0.190815 1 P px + + Vector 13 Occ=0.000000D+00 E= 4.332634D-01 + MO Center= 2.1D-15, 9.4D-16, 3.3D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.825037 1 P s 3 1.429956 1 P s + 14 -0.174175 1 P dxx 17 -0.174175 1 P dyy + 19 -0.174175 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.477866D-01 + MO Center= 2.7D-16, 8.4D-17, 2.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.493169 1 P dxz 18 0.488072 1 P dyz + 15 0.373145 1 P dxy 14 -0.322506 1 P dxx + 19 0.303523 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 9.477866D-01 + MO Center= -1.1D-16, 2.3D-16, 3.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.922017 1 P dyy 19 -0.770007 1 P dzz + 16 0.251050 1 P dxz 14 -0.152010 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 9.477866D-01 + MO Center= 2.4D-16, -4.5D-16, 3.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.905834 1 P dxy 14 -0.726784 1 P dxx + 16 -0.547310 1 P dxz 18 -0.529650 1 P dyz + 19 0.424103 1 P dzz 17 0.302681 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 9.477866D-01 + MO Center= 2.3D-16, -2.0D-16, -1.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.420534 1 P dxy 14 0.562828 1 P dxx + 19 -0.366503 1 P dzz 17 -0.196324 1 P dyy + + Vector 18 Occ=0.000000D+00 E= 9.477866D-01 + MO Center= 6.5D-17, -3.9D-16, -4.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.573249 1 P dyz 16 -0.638063 1 P dxz + 14 -0.167012 1 P dxx + + Vector 19 Occ=0.000000D+00 E= 3.600832D+00 + MO Center= -1.5D-18, -1.0D-17, -4.1D-18, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.910015 1 P s 14 2.587537 1 P dxx + 17 2.587537 1 P dyy 19 2.587537 1 P dzz + 2 0.626105 1 P s 1 0.202542 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 9 7 8 12 + overlap 1.000 1.000 0.810 0.726 0.871 1.000 0.943 0.725 0.701 0.756 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 10 13 16 15 14 17 18 19 + overlap 0.724 0.876 1.000 0.683 0.905 0.851 0.777 0.955 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.66E-4 2.69E-4 2.70E-4 4.50E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.50E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.16 0.17 0.17 0.17 0.17 0.17 2.83E-2 0.0 0.0 0.0 +dft:xcrho 42 57 72 3.50E-2 3.95E-2 4.10E-2 3.83E-2 3.90E-2 3.99E-2 5.54E-4 0.0 0.0 0.0 +dft:tabcd 42 57 72 5.60E-2 5.75E-2 5.90E-2 5.29E-2 5.56E-2 5.72E-2 7.95E-4 0.0 0.0 0.0 +dft:ebf 42 57 72 1.90E-2 2.20E-2 2.40E-2 2.26E-2 2.37E-2 2.52E-2 3.50E-4 0.0 0.0 0.0 +dft:excf 42 57 72 9.00E-3 1.12E-2 1.40E-2 1.10E-2 1.14E-2 1.20E-2 1.67E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 8.52E-4 8.53E-4 8.56E-4 6.58E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.39E-5 4.68E-5 5.05E-5 8.42E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.17E-3 1.17E-3 1.17E-3 9.76E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.00E-3 2.00E-3 4.06E-3 4.06E-3 4.06E-3 6.77E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.16 0.17 0.17 0.17 0.17 0.17 2.84E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.00E-3 2.00E-3 2.57E-3 2.65E-3 2.68E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 4.50E-3 6.00E-3 6.19E-3 6.21E-3 6.21E-3 6.21E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.20 0.21 0.21 0.21 0.21 0.21 0.21 0.0 0.0 0.0 +dft:total 1 1 1 0.21 0.21 0.21 0.22 0.22 0.22 0.22 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.13D-04s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 T T F F F 1.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + OPTC Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 11.4 + Time prior to 1st pass: 11.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.0035758608 -3.41D+02 1.59D-02 2.29D-02 11.4 + 4.57D-03 1.75D-03 + d= 0,ls=0.0,diis 2 -341.0202132340 -1.66D-02 2.90D-03 8.54D-04 11.4 + 2.66D-03 8.25D-04 + d= 0,ls=0.0,diis 3 -341.0209426296 -7.29D-04 1.06D-03 5.42D-05 11.5 + 1.22D-03 7.36D-05 + d= 0,ls=0.0,diis 4 -341.0210424944 -9.99D-05 1.90D-04 1.24D-06 11.5 + 3.36D-04 4.25D-06 + d= 0,ls=0.0,diis 5 -341.0210467573 -4.26D-06 2.72D-05 4.88D-08 11.5 + 2.90D-05 2.69D-08 + d= 0,ls=0.0,diis 6 -341.0210467998 -4.26D-08 2.56D-06 4.64D-10 11.6 + 8.43D-07 5.17D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.021046799834 + One electron energy = -471.516202902727 + Coulomb energy = 153.454865494954 + Exchange-Corr. energy = -22.959709392061 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989541 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.999118D+01 + MO Center= -3.9D-18, 9.6D-19, 7.9D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996908 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.547396D+00 + MO Center= -3.6D-16, -8.4D-16, 1.3D-15, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050437 1 P s 1 0.300683 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.448929D+00 + MO Center= 8.6D-16, 9.1D-17, -6.1D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.974075 1 P px 7 -0.186097 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.448929D+00 + MO Center= -2.1D-16, 9.4D-16, -7.6D-16, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.772612 1 P py 7 -0.598006 1 P pz + 5 -0.204824 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.448929D+00 + MO Center= -3.8D-18, -4.1D-16, -3.3D-16, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.777336 1 P pz 6 0.621710 1 P py + + Vector 6 Occ=1.000000D+00 E=-8.460719D-01 + MO Center= -6.7D-15, -5.0D-15, 7.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.576152 1 P s 4 -0.460796 1 P s + 2 0.347268 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.007054D-01 + MO Center= -2.1D-15, 9.9D-16, -8.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.598897 1 P pz 8 0.382500 1 P px + 9 -0.327005 1 P py 13 -0.266273 1 P pz + 7 -0.205981 1 P pz 11 -0.170062 1 P px + + Vector 8 Occ=1.000000D+00 E=-4.007054D-01 + MO Center= -1.6D-15, -3.2D-15, -2.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.625166 1 P py 10 0.442641 1 P pz + 12 -0.277952 1 P py 6 -0.215015 1 P py + 13 -0.196801 1 P pz 8 -0.158598 1 P px + 7 -0.152239 1 P pz + + Vector 9 Occ=1.000000D+00 E=-4.007054D-01 + MO Center= 1.0D-14, 4.8D-15, -3.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.663669 1 P px 9 0.337863 1 P py + 11 -0.295071 1 P px 10 -0.239390 1 P pz + 5 -0.228258 1 P px 12 -0.150216 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.439990D-01 + MO Center= 2.1D-14, -2.3D-14, 5.7D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.087608 1 P pz 10 0.967747 1 P pz + 12 -0.445818 1 P py 11 0.406202 1 P px + 9 -0.396686 1 P py 8 0.361436 1 P px + 7 -0.232520 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.439990D-01 + MO Center= -1.5D-15, -3.3D-15, -7.8D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.152499 1 P py 9 1.025487 1 P py + 13 0.467106 1 P pz 10 0.415628 1 P pz + 6 -0.246393 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.439990D-01 + MO Center= -4.7D-14, -5.4D-15, 1.6D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.175348 1 P px 8 1.045818 1 P px + 13 -0.381531 1 P pz 10 -0.339484 1 P pz + 5 -0.251278 1 P px + + Vector 13 Occ=0.000000D+00 E= 4.009323D-01 + MO Center= 2.1D-14, 3.2D-14, -6.9D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834637 1 P s 3 1.454615 1 P s + 14 -0.157971 1 P dxx 17 -0.157971 1 P dyy + 19 -0.157971 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.388954D-01 + MO Center= -9.3D-16, 5.7D-16, -9.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.963863 1 P dyy 19 -0.604091 1 P dzz + 14 -0.359773 1 P dxx 15 -0.289714 1 P dxy + 16 -0.212704 1 P dxz 18 -0.155026 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 8.388954D-01 + MO Center= 1.1D-15, 3.7D-16, -1.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.842218 1 P dxx 19 -0.783174 1 P dzz + 16 0.407187 1 P dxz 15 0.389198 1 P dxy + 18 0.174256 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 8.388954D-01 + MO Center= 9.8D-16, 2.0D-15, 1.6D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.367690 1 P dyz 15 0.934719 1 P dxy + 14 -0.281733 1 P dxx 17 0.201514 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 8.388954D-01 + MO Center= 2.8D-15, -2.9D-16, -3.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.051755 1 P dxy 16 0.917401 1 P dxz + 18 -0.920055 1 P dyz 14 -0.260334 1 P dxx + 17 0.154475 1 P dyy + + Vector 18 Occ=0.000000D+00 E= 8.388954D-01 + MO Center= 1.5D-15, 1.1D-15, -2.0D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.394432 1 P dxz 15 -0.885834 1 P dxy + 18 0.478043 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.582334D+00 + MO Center= 5.1D-16, -1.9D-17, 3.6D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.903476 1 P s 14 2.588433 1 P dxx + 17 2.588433 1 P dyy 19 2.588433 1 P dzz + 2 0.626189 1 P s 1 0.202195 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.996947D+01 + MO Center= -4.2D-18, -3.3D-18, -2.3D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996987 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.525171D+00 + MO Center= -1.1D-16, 4.7D-16, -3.6D-16, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050726 1 P s 1 0.300554 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.408779D+00 + MO Center= 9.1D-17, -5.1D-16, 9.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.973818 1 P py 5 -0.189380 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.408779D+00 + MO Center= 1.4D-16, 6.9D-18, 1.8D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.880156 1 P pz 5 0.433996 1 P px + 6 0.179578 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.408779D+00 + MO Center= 5.3D-17, 4.5D-17, 4.8D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.878099 1 P px 7 -0.457724 1 P pz + + Vector 6 Occ=1.000000D+00 E=-6.025540D-01 + MO Center= -7.5D-16, 1.6D-15, 1.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.598509 1 P s 4 -0.476781 1 P s + 2 0.348007 1 P s + + Vector 7 Occ=0.000000D+00 E= 1.341984D-02 + MO Center= -2.2D-16, 9.4D-17, 1.7D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.582700 1 P py 9 -0.458783 1 P py + 13 -0.244518 1 P pz 10 0.192519 1 P pz + 6 0.183390 1 P py + + Vector 8 Occ=0.000000D+00 E= 1.341984D-02 + MO Center= -2.5D-16, -1.3D-15, 1.2D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.552360 1 P pz 10 -0.434895 1 P pz + 12 0.222635 1 P py 11 0.212810 1 P px + 9 -0.175289 1 P py 7 0.173841 1 P pz + 8 -0.167554 1 P px + + Vector 9 Occ=0.000000D+00 E= 1.341984D-02 + MO Center= 2.5D-15, -4.6D-16, -9.5D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.595013 1 P px 8 -0.468477 1 P px + 5 0.187265 1 P px 13 -0.187258 1 P pz + + Vector 10 Occ=0.000000D+00 E= 4.199767D-01 + MO Center= 7.1D-15, -5.8D-14, -2.6D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.244586 1 P py 12 1.111817 1 P py + 6 -0.319492 1 P py 8 -0.198556 1 P px + 11 -0.177374 1 P px + + Vector 11 Occ=0.000000D+00 E= 4.199767D-01 + MO Center= 2.1D-15, -1.8D-15, -9.8D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.238662 1 P pz 13 1.106525 1 P pz + 7 -0.317971 1 P pz 8 -0.228521 1 P px + 11 -0.204143 1 P px + + Vector 12 Occ=0.000000D+00 E= 4.199767D-01 + MO Center= -9.5D-14, -1.5D-14, -2.0D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.223453 1 P px 11 1.092939 1 P px + 5 -0.314067 1 P px 10 0.232670 1 P pz + 13 0.207850 1 P pz 9 0.193676 1 P py + 12 0.173016 1 P py + + Vector 13 Occ=0.000000D+00 E= 4.427819D-01 + MO Center= 8.0D-14, 6.8D-14, 2.8D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.830495 1 P s 3 1.433625 1 P s + 14 -0.169583 1 P dxx 17 -0.169583 1 P dyy + 19 -0.169583 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.534680D-01 + MO Center= -3.1D-16, 2.8D-15, -6.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.964259 1 P dyy 19 -0.629009 1 P dzz + 18 0.351960 1 P dyz 14 -0.335250 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 9.534680D-01 + MO Center= 1.6D-15, 2.7D-15, -3.9D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.110358 1 P dyz 14 0.723581 1 P dxx + 19 -0.467070 1 P dzz 15 -0.292022 1 P dxy + 16 -0.258431 1 P dxz 17 -0.256511 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 9.534680D-01 + MO Center= 1.1D-15, 3.1D-16, 1.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.947644 1 P dxz 15 0.811024 1 P dxy + 18 -0.657541 1 P dyz 14 0.512304 1 P dxx + 19 -0.493051 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 9.534680D-01 + MO Center= 2.0D-15, 1.8D-15, 3.0D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.095140 1 P dyz 16 0.941868 1 P dxz + 15 0.646521 1 P dxy 19 0.377789 1 P dzz + 14 -0.318694 1 P dxx + + Vector 18 Occ=0.000000D+00 E= 9.534680D-01 + MO Center= 6.0D-17, -1.2D-15, 1.0D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.356044 1 P dxy 16 -1.071329 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.610438D+00 + MO Center= -1.4D-17, 2.9D-16, -1.4D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.906447 1 P s 14 2.587852 1 P dxx + 17 2.587852 1 P dyy 19 2.587852 1 P dzz + 2 0.625284 1 P s 1 0.202226 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 8 9 11 + overlap 1.000 1.000 0.958 0.858 0.832 1.000 0.667 0.687 0.794 0.790 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 14 16 17 15 18 19 + overlap 0.890 0.853 1.000 0.935 0.741 0.790 0.707 0.882 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7501 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.67E-4 2.68E-4 2.68E-4 4.47E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.50E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.22 0.23 0.23 0.23 0.23 0.23 3.83E-2 0.0 0.0 0.0 +dft:xcrho 42 57 78 3.30E-2 3.75E-2 4.40E-2 3.80E-2 3.89E-2 4.01E-2 5.14E-4 0.0 0.0 0.0 +dft:tabcd 42 57 78 5.10E-2 5.47E-2 5.80E-2 5.26E-2 5.42E-2 5.51E-2 7.06E-4 0.0 0.0 0.0 +dft:ebf 42 57 78 1.90E-2 2.17E-2 2.40E-2 2.30E-2 2.37E-2 2.50E-2 3.21E-4 0.0 0.0 0.0 +dft:excf 42 57 78 7.10E-2 7.32E-2 7.60E-2 6.96E-2 7.21E-2 7.55E-2 9.68E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.45E-4 8.47E-4 8.49E-4 6.53E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.64E-5 4.82E-5 8.03E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.20E-3 1.20E-3 1.20E-3 1.00E-4 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.75E-3 3.00E-3 4.13E-3 4.13E-3 4.13E-3 6.89E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.22 0.23 0.23 0.23 0.23 0.23 3.84E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.75E-3 3.00E-3 2.59E-3 2.67E-3 2.70E-3 2.97E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.25E-3 5.00E-3 6.13E-3 6.15E-3 6.15E-3 6.15E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.26 0.26 0.26 0.27 0.27 0.27 0.27 0.0 0.0 0.0 +dft:total 1 1 1 0.27 0.27 0.27 0.28 0.28 0.28 0.28 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.51D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 T T F F F 1.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Filatov Thiel 1997 Method C Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 11.6 + Time prior to 1st pass: 11.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1672062375 -3.41D+02 1.94D-02 3.64D-02 11.7 + 2.89D-03 2.97D-03 + d= 0,ls=0.0,diis 2 -341.1924137105 -2.52D-02 3.78D-03 1.22D-03 11.7 + 4.29D-03 1.73D-03 + d= 0,ls=0.0,diis 3 -341.1941686353 -1.75D-03 1.39D-03 9.70D-05 11.7 + 1.97D-03 3.49D-04 + d= 0,ls=0.0,diis 4 -341.1945438809 -3.75D-04 7.15D-04 9.33D-06 11.8 + 1.46D-03 6.89D-05 + d= 0,ls=0.0,diis 5 -341.1946232711 -7.94D-05 5.65D-05 2.10D-07 11.8 + 1.36D-04 1.49D-06 + d= 0,ls=0.0,diis 6 -341.1946240603 -7.89D-07 1.03D-05 9.10D-09 11.8 + 1.56D-05 5.56D-09 + d= 0,ls=0.0,diis 7 -341.1946240701 -9.79D-09 8.86D-07 5.59D-11 11.9 + 2.12D-06 2.90D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.194624070111 + One electron energy = -471.724700941274 + Coulomb energy = 153.688574526888 + Exchange-Corr. energy = -23.158497655725 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999991522 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.997273D+01 + MO Center= 1.7D-18, 3.0D-17, -5.5D-17, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996924 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.555743D+00 + MO Center= 2.6D-14, -4.0D-15, -1.6D-13, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050863 1 P s 1 0.300795 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.450752D+00 + MO Center= 3.6D-14, -3.8D-14, 1.1D-13, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.891458 1 P pz 6 -0.336218 1 P py + 5 0.297924 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.450752D+00 + MO Center= -6.2D-14, 4.4D-14, 3.6D-14, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.751857 1 P px 6 -0.490723 1 P py + 7 -0.436349 1 P pz + + Vector 5 Occ=1.000000D+00 E=-5.450752D+00 + MO Center= 5.3D-15, 6.2D-15, 3.5D-16, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.801653 1 P py 5 0.585193 1 P px + + Vector 6 Occ=1.000000D+00 E=-8.680685D-01 + MO Center= -6.4D-13, 1.0D-12, 2.2D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.569616 1 P s 4 -0.431963 1 P s + 2 0.344581 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.157147D-01 + MO Center= -8.4D-13, -4.8D-13, 4.4D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.664158 1 P py 8 0.465079 1 P px + 12 -0.257594 1 P py 6 -0.225949 1 P py + 11 -0.180381 1 P px 5 -0.158222 1 P px + + Vector 8 Occ=1.000000D+00 E=-4.157147D-01 + MO Center= 1.7D-12, -7.8D-13, -2.8D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.662868 1 P pz 8 -0.396451 1 P px + 13 -0.257094 1 P pz 9 0.248384 1 P py + 7 -0.225510 1 P pz 11 0.153764 1 P px + + Vector 9 Occ=1.000000D+00 E=-4.157147D-01 + MO Center= -3.6D-13, 3.6D-13, -3.5D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.533657 1 P px 10 0.466916 1 P pz + 9 -0.394287 1 P py 11 -0.206979 1 P px + 5 -0.181552 1 P px 13 -0.181094 1 P pz + 7 -0.158847 1 P pz 12 0.152924 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.380362D-01 + MO Center= -1.9D-11, 9.1D-12, 8.0D-12, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.070588 1 P px 8 0.927844 1 P px + 12 -0.507955 1 P py 9 -0.440228 1 P py + 13 -0.405472 1 P pz 10 -0.351410 1 P pz + 5 -0.221069 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.380362D-01 + MO Center= 1.0D-11, 1.8D-11, 4.8D-12, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.073023 1 P py 9 0.929955 1 P py + 11 0.599844 1 P px 8 0.519865 1 P px + 13 0.239568 1 P pz 6 -0.221572 1 P py + 10 0.207626 1 P pz + + Vector 12 Occ=0.000000D+00 E= 3.380362D-01 + MO Center= 4.5D-12, -6.2D-12, 2.0D-11, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.160510 1 P pz 10 1.005777 1 P pz + 12 -0.398983 1 P py 9 -0.345786 1 P py + 11 0.250226 1 P px 7 -0.239638 1 P pz + 8 0.216863 1 P px + + Vector 13 Occ=0.000000D+00 E= 4.007642D-01 + MO Center= 3.5D-12, -2.0D-11, -2.9D-11, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.841616 1 P s 3 1.420461 1 P s + 14 -0.168448 1 P dxx 17 -0.168448 1 P dyy + 19 -0.168448 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.118634D-01 + MO Center= 6.3D-13, -3.9D-13, -2.4D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.873725 1 P dxx 17 -0.683346 1 P dyy + 15 0.533333 1 P dxy 18 -0.417795 1 P dyz + 19 -0.190380 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 8.118634D-01 + MO Center= 9.0D-13, -1.0D-12, -7.5D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.278242 1 P dxy 18 -0.749757 1 P dyz + 17 0.457985 1 P dyy 16 0.417596 1 P dxz + 14 -0.238017 1 P dxx 19 -0.219968 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 8.118634D-01 + MO Center= -8.0D-13, -6.5D-13, -1.6D-12, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.067134 1 P dxz 18 0.865893 1 P dyz + 15 0.563449 1 P dxy 19 0.488567 1 P dzz + 17 -0.383823 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 8.118634D-01 + MO Center= 1.5D-13, -2.7D-13, -3.7D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.172507 1 P dyz 19 -0.704320 1 P dzz + 17 0.385423 1 P dyy 15 0.334739 1 P dxy + 14 0.318897 1 P dxx + + Vector 18 Occ=0.000000D+00 E= 8.118634D-01 + MO Center= -4.2D-13, 6.5D-13, -1.4D-12, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.287822 1 P dxz 15 -0.807545 1 P dxy + 19 -0.424977 1 P dzz 18 -0.372517 1 P dyz + 14 0.259394 1 P dxx 17 0.165583 1 P dyy + + Vector 19 Occ=0.000000D+00 E= 3.564500D+00 + MO Center= -1.8D-14, 8.9D-15, 8.6D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.912362 1 P s 14 2.587549 1 P dxx + 17 2.587549 1 P dyy 19 2.587549 1 P dzz + 2 0.627496 1 P s 1 0.202738 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.994933D+01 + MO Center= 3.3D-18, 6.0D-17, -6.0D-17, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997004 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.532168D+00 + MO Center= -4.7D-15, 4.9D-14, -6.9D-14, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051527 1 P s 1 0.300796 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.409051D+00 + MO Center= -1.1D-14, -1.7D-14, -8.3D-15, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.831072 1 P py 5 0.484316 1 P px + 7 0.266125 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.409051D+00 + MO Center= 3.2D-15, -5.7D-16, -3.9D-15, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.863993 1 P px 6 -0.413927 1 P py + 7 -0.279724 1 P pz + + Vector 5 Occ=1.000000D+00 E=-5.409051D+00 + MO Center= 8.8D-15, -2.7D-14, 6.8D-14, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.920324 1 P pz 6 -0.366126 1 P py + + Vector 6 Occ=1.000000D+00 E=-6.211028D-01 + MO Center= -2.3D-13, 3.7D-13, -9.8D-13, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.549367 1 P s 3 -0.478436 1 P s + 2 -0.338465 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.562848D-02 + MO Center= 1.0D-13, 2.6D-14, -2.7D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.514776 1 P py 9 -0.453044 1 P py + 11 -0.286788 1 P px 8 0.252396 1 P px + 6 0.176537 1 P py + + Vector 8 Occ=0.000000D+00 E=-1.562848D-02 + MO Center= -3.2D-13, -3.3D-14, -3.7D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.453653 1 P px 8 -0.399251 1 P px + 12 0.313156 1 P py 9 -0.275602 1 P py + 13 -0.244140 1 P pz 10 0.214862 1 P pz + 5 0.155576 1 P px + + Vector 9 Occ=0.000000D+00 E=-1.562848D-02 + MO Center= 5.2D-13, 2.4D-13, 7.6D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.536318 1 P pz 10 -0.472003 1 P pz + 11 0.274633 1 P px 8 -0.241699 1 P px + 7 0.183925 1 P pz + + Vector 10 Occ=0.000000D+00 E= 4.373748D-01 + MO Center= -2.7D-13, 6.7D-13, -7.3D-14, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.985175 1 P py 12 0.902239 1 P py + 8 -0.559311 1 P px 10 0.521070 1 P pz + 11 -0.512226 1 P px 13 0.477204 1 P pz + 6 -0.250782 1 P py + + Vector 11 Occ=0.000000D+00 E= 4.373748D-01 + MO Center= 2.4D-12, 1.7D-12, -5.3D-13, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.053553 1 P px 11 0.964860 1 P px + 9 0.657520 1 P py 12 0.602167 1 P py + 5 -0.268188 1 P px 6 -0.167375 1 P py + + Vector 12 Occ=0.000000D+00 E= 4.373748D-01 + MO Center= -5.1D-12, 5.7D-12, -1.6D-11, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.127294 1 P pz 13 1.032393 1 P pz + 9 -0.389886 1 P py 8 0.363471 1 P px + 12 -0.357064 1 P py 11 0.332872 1 P px + 7 -0.286959 1 P pz + + Vector 13 Occ=0.000000D+00 E= 4.732931D-01 + MO Center= 2.9D-12, -7.2D-12, 1.5D-11, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.810088 1 P s 3 1.503386 1 P s + + Vector 14 Occ=0.000000D+00 E= 9.423490D-01 + MO Center= -2.0D-13, -3.1D-13, 1.6D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.782079 1 P dyy 15 0.750165 1 P dxy + 16 0.630387 1 P dxz 14 -0.615208 1 P dxx + 19 -0.166871 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 9.423490D-01 + MO Center= -1.4D-13, -3.7D-13, 2.6D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.361883 1 P dxy 18 -0.791913 1 P dyz + 17 -0.378203 1 P dyy 14 0.333939 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 9.423490D-01 + MO Center= 2.6D-13, -2.7D-13, 4.6D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.233827 1 P dyz 15 0.620303 1 P dxy + 19 0.591808 1 P dzz 17 -0.342803 1 P dyy + 14 -0.249005 1 P dxx 16 -0.182720 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 9.423490D-01 + MO Center= -1.1D-13, -2.7D-13, 6.0D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.897813 1 P dxz 18 0.836465 1 P dyz + 14 0.640692 1 P dxx 19 -0.569261 1 P dzz + + Vector 18 Occ=0.000000D+00 E= 9.423490D-01 + MO Center= 2.0D-13, -2.4D-13, 6.3D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.325908 1 P dxz 19 0.543967 1 P dzz + 15 -0.427536 1 P dxy 18 -0.383351 1 P dyz + 17 -0.350283 1 P dyy 14 -0.193684 1 P dxx + + Vector 19 Occ=0.000000D+00 E= 3.632992D+00 + MO Center= -1.3D-14, -2.0D-14, -8.5D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.899952 1 P s 14 2.588919 1 P dxx + 17 2.588919 1 P dyy 19 2.588919 1 P dzz + 2 0.627613 1 P s 1 0.202135 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 7 9 10 + overlap 1.000 1.000 0.984 0.978 0.982 0.998 0.818 0.647 0.773 0.815 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 14 16 17 16 19 + overlap 0.815 0.967 0.998 0.711 0.753 0.705 0.683 0.647 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7541 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 1.00E-3 1.00E-3 1.00E-3 3.21E-4 3.23E-4 3.24E-4 4.63E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.60E-2 2.70E-2 2.67E-2 2.67E-2 2.67E-2 2.67E-2 0.0 0.0 0.0 +dft: xc 7 7 7 0.21 0.21 0.22 0.22 0.22 0.22 3.14E-2 0.0 0.0 0.0 +dft:xcrho 56 66 77 4.20E-2 4.45E-2 4.60E-2 4.32E-2 4.54E-2 4.68E-2 6.08E-4 0.0 0.0 0.0 +dft:tabcd 56 66 77 4.90E-2 5.45E-2 5.80E-2 5.06E-2 5.41E-2 5.58E-2 7.24E-4 0.0 0.0 0.0 +dft:ebf 56 66 77 2.20E-2 2.50E-2 2.80E-2 2.70E-2 2.75E-2 2.82E-2 3.66E-4 0.0 0.0 0.0 +dft:excf 56 66 77 4.70E-2 4.80E-2 5.00E-2 4.61E-2 4.76E-2 4.83E-2 6.27E-4 0.0 0.0 0.0 +dft:diag 15 15 15 9.99E-4 1.00E-3 1.00E-3 1.02E-3 1.02E-3 1.03E-3 6.84E-5 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 5.44E-5 5.56E-5 5.70E-5 8.14E-6 0.0 0.0 0.0 +dft:bld12 14 14 14 1.00E-3 1.75E-3 2.00E-3 1.39E-3 1.39E-3 1.39E-3 9.93E-5 0.0 0.0 0.0 +dft:diis 7 7 7 4.00E-3 5.25E-3 6.00E-3 4.77E-3 4.77E-3 4.77E-3 6.82E-4 0.0 0.0 0.0 +dft:fockb 7 7 7 0.21 0.22 0.22 0.22 0.22 0.22 3.15E-2 0.0 0.0 0.0 +dft:dgemm 106 106 106 2.00E-3 2.75E-3 3.00E-3 3.00E-3 3.09E-3 3.12E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.50E-3 6.00E-3 6.29E-3 6.30E-3 6.31E-3 6.31E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.26 0.26 0.26 0.27 0.27 0.27 0.27 0.0 0.0 0.0 +dft:total 1 1 1 0.26 0.26 0.27 0.27 0.27 0.27 0.27 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.38D+02 + with a timing overhead of 1.31D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 11.9 + Time prior to 1st pass: 11.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1581702983 -3.41D+02 1.67D-02 2.67D-02 11.9 + 4.27D-03 2.06D-03 + d= 0,ls=0.0,diis 2 -341.1770509666 -1.89D-02 3.40D-03 1.13D-03 12.0 + 2.73D-03 8.53D-04 + d= 0,ls=0.0,diis 3 -341.1779683808 -9.17D-04 1.18D-03 6.68D-05 12.0 + 1.32D-03 8.80D-05 + d= 0,ls=0.0,diis 4 -341.1780904781 -1.22D-04 2.26D-04 1.72D-06 12.0 + 4.01D-04 6.01D-06 + d= 0,ls=0.0,diis 5 -341.1780965513 -6.07D-06 2.99D-05 6.15D-08 12.1 + 3.16D-05 3.11D-08 + d= 0,ls=0.0,diis 6 -341.1780966040 -5.27D-08 2.80D-06 5.82D-10 12.1 + 7.66D-07 5.21D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.178096604029 + One electron energy = -471.618559010207 + Coulomb energy = 153.567704467429 + Exchange-Corr. energy = -23.127242061251 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990071 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.997949D+01 + MO Center= -5.4D-19, -2.4D-18, -2.2D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996899 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.562345D+00 + MO Center= 1.3D-17, 1.9D-17, -1.4D-16, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050996 1 P s 1 0.300894 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.459926D+00 + MO Center= -8.3D-17, -1.9D-17, 2.6D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.865276 1 P py 5 0.495490 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.459926D+00 + MO Center= -8.0D-17, 2.3D-17, 4.7D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.880645 1 P pz 5 -0.428545 1 P px + 6 0.193877 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.459926D+00 + MO Center= 1.7D-17, -1.7D-17, -2.6D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.753402 1 P px 7 0.467629 1 P pz + 6 -0.458786 1 P py + + Vector 6 Occ=1.000000D+00 E=-8.621397D-01 + MO Center= 1.2D-16, -6.3D-17, 5.3D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.564922 1 P s 4 -0.460263 1 P s + 2 0.345594 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.164224D-01 + MO Center= 3.3D-17, 1.1D-16, 1.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.709730 1 P py 12 -0.304647 1 P py + 8 -0.286319 1 P px 6 -0.243132 1 P py + 10 -0.195851 1 P pz + + Vector 8 Occ=1.000000D+00 E=-4.164224D-01 + MO Center= 9.2D-17, -1.1D-16, -1.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.716746 1 P pz 8 -0.325430 1 P px + 13 -0.307659 1 P pz 7 -0.245535 1 P pz + + Vector 9 Occ=1.000000D+00 E=-4.164224D-01 + MO Center= 2.4D-16, 4.4D-16, 1.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.660431 1 P px 9 0.340461 1 P py + 11 -0.283486 1 P px 10 0.268272 1 P pz + 5 -0.226243 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.385653D-01 + MO Center= -1.8D-16, -1.7D-16, 3.2D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.152984 1 P pz 10 1.018857 1 P pz + 12 -0.469391 1 P py 9 -0.414787 1 P py + 7 -0.244042 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.385653D-01 + MO Center= -1.8D-16, -1.5D-15, -7.3D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.154199 1 P py 9 1.019931 1 P py + 13 0.468308 1 P pz 10 0.413829 1 P pz + 6 -0.244299 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.385653D-01 + MO Center= -4.7D-16, -2.3D-16, 4.4D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.244414 1 P px 8 1.099651 1 P px + 5 -0.263394 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.929621D-01 + MO Center= 1.5D-16, 1.5D-15, 1.1D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834766 1 P s 3 1.448238 1 P s + 14 -0.160682 1 P dxx 17 -0.160682 1 P dyy + 19 -0.160682 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.229793D-01 + MO Center= 6.1D-17, -2.2D-16, 2.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.386729 1 P dyz 16 -0.556212 1 P dxz + 15 0.425018 1 P dxy 17 -0.408794 1 P dyy + 14 0.350712 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 8.229793D-01 + MO Center= 8.7D-17, 3.6D-16, 1.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.913196 1 P dzz 17 -0.732921 1 P dyy + 15 -0.299763 1 P dxy 18 -0.240262 1 P dyz + 16 0.212645 1 P dxz 14 -0.180275 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 8.229793D-01 + MO Center= 1.7D-16, 2.5D-16, 1.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.276397 1 P dxy 14 -0.638029 1 P dxx + 19 0.325576 1 P dzz 16 0.319981 1 P dxz + 17 0.312453 1 P dyy 18 0.216807 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.229793D-01 + MO Center= 2.5D-16, 4.2D-17, 1.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.961620 1 P dxy 14 0.659176 1 P dxx + 18 -0.654026 1 P dyz 16 0.541086 1 P dxz + 17 -0.442751 1 P dyy 19 -0.216424 1 P dzz + + Vector 18 Occ=0.000000D+00 E= 8.229793D-01 + MO Center= 4.4D-16, 2.7D-16, -5.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.500083 1 P dxz 18 0.737904 1 P dyz + 15 -0.419044 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.577506D+00 + MO Center= 3.0D-18, -1.7D-17, 1.9D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.906056 1 P s 14 2.588185 1 P dxx + 17 2.588185 1 P dyy 19 2.588185 1 P dzz + 2 0.626256 1 P s 1 0.202255 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.995751D+01 + MO Center= -9.0D-19, 1.9D-18, -1.4D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996980 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.540621D+00 + MO Center= -5.1D-17, 3.7D-17, 1.2D-16, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051255 1 P s 1 0.300751 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.419817D+00 + MO Center= -2.6D-17, -3.5D-17, -5.7D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.861739 1 P pz 5 0.429549 1 P px + 6 0.261806 1 P py + + Vector 4 Occ=1.000000D+00 E=-5.419817D+00 + MO Center= -2.9D-18, 6.0D-17, 9.1D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.856054 1 P py 7 -0.412092 1 P pz + 5 0.304961 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.419817D+00 + MO Center= 9.9D-17, -8.2D-18, -3.0D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.847429 1 P px 6 -0.440770 1 P py + 7 -0.288505 1 P pz + + Vector 6 Occ=1.000000D+00 E=-6.083411D-01 + MO Center= -1.0D-16, 1.0D-16, 2.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.586626 1 P s 4 -0.475123 1 P s + 2 0.346104 1 P s + + Vector 7 Occ=0.000000D+00 E= 9.763581D-03 + MO Center= 9.2D-17, 5.1D-17, -2.1D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.513306 1 P pz 10 -0.419535 1 P pz + 11 -0.352261 1 P px 8 0.287910 1 P px + 7 0.166163 1 P pz + + Vector 8 Occ=0.000000D+00 E= 9.763581D-03 + MO Center= -3.3D-17, 1.8D-17, -3.6D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.440102 1 P px 8 -0.359704 1 P px + 12 -0.325470 1 P py 13 0.296684 1 P pz + 9 0.266013 1 P py 10 -0.242486 1 P pz + + Vector 9 Occ=0.000000D+00 E= 9.763581D-03 + MO Center= -8.4D-17, -1.8D-16, -4.7D-19, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.530698 1 P py 9 -0.433750 1 P py + 11 0.264318 1 P px 8 -0.216032 1 P px + 13 0.190098 1 P pz 6 0.171793 1 P py + 10 -0.155371 1 P pz + + Vector 10 Occ=0.000000D+00 E= 4.186152D-01 + MO Center= 4.6D-16, -4.0D-15, 1.7D-15, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.126860 1 P py 12 1.015050 1 P py + 10 -0.537628 1 P pz 13 -0.484283 1 P pz + 6 -0.288360 1 P py + + Vector 11 Occ=0.000000D+00 E= 4.186152D-01 + MO Center= -1.7D-16, 1.3D-15, 2.9D-15, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.135051 1 P pz 13 1.022428 1 P pz + 9 0.532421 1 P py 12 0.479593 1 P py + 7 -0.290456 1 P pz + + Vector 12 Occ=0.000000D+00 E= 4.186152D-01 + MO Center= -2.4D-15, -3.2D-16, 1.8D-17, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.246271 1 P px 11 1.122612 1 P px + 5 -0.318917 1 P px 9 0.155540 1 P py + + Vector 13 Occ=0.000000D+00 E= 4.439336D-01 + MO Center= 2.0D-15, 2.8D-15, -4.5D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.830918 1 P s 3 1.427579 1 P s + 14 -0.171977 1 P dxx 17 -0.171977 1 P dyy + 19 -0.171977 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.462142D-01 + MO Center= 7.6D-17, 2.8D-16, -1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.976168 1 P dyy 14 -0.670277 1 P dxx + 19 -0.305891 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 9.462142D-01 + MO Center= -3.0D-16, 1.2D-16, -4.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.945020 1 P dzz 14 -0.737158 1 P dxx + 17 -0.207862 1 P dyy 16 -0.151095 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 9.462142D-01 + MO Center= -2.3D-16, -6.0D-17, -1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.453743 1 P dxy 18 0.817288 1 P dyz + 16 0.463053 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 9.462142D-01 + MO Center= -1.8D-16, 1.3D-17, 8.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.192102 1 P dxz 15 -0.875386 1 P dxy + 18 0.878422 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 9.462142D-01 + MO Center= 3.8D-17, -7.7D-17, -4.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.242588 1 P dyz 16 1.158274 1 P dxz + 15 0.332305 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.607917D+00 + MO Center= -9.0D-18, -5.9D-18, 4.6D-18, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.909041 1 P s 14 2.587647 1 P dxx + 17 2.587647 1 P dyy 19 2.587647 1 P dzz + 2 0.625544 1 P s 1 0.202326 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 5 6 8 7 9 10 + overlap 1.000 1.000 0.874 0.705 0.708 1.000 0.820 0.952 0.803 0.709 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 18 15 16 18 17 19 + overlap 0.713 0.965 1.000 0.758 0.753 0.713 0.564 0.923 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7501 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 2.74E-4 2.77E-4 2.78E-4 4.63E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.55E-2 2.70E-2 2.65E-2 2.65E-2 2.65E-2 2.65E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.18 0.18 0.19 0.19 0.19 0.19 3.14E-2 0.0 0.0 0.0 +dft:xcrho 42 57 72 3.70E-2 3.90E-2 4.10E-2 3.80E-2 3.89E-2 3.99E-2 5.54E-4 0.0 0.0 0.0 +dft:tabcd 42 57 72 5.00E-2 5.55E-2 5.90E-2 5.08E-2 5.43E-2 5.72E-2 7.94E-4 0.0 0.0 0.0 +dft:ebf 42 57 72 2.40E-2 2.55E-2 2.60E-2 2.28E-2 2.37E-2 2.42E-2 3.36E-4 0.0 0.0 0.0 +dft:excf 42 57 72 2.60E-2 2.70E-2 2.80E-2 2.97E-2 3.03E-2 3.08E-2 4.27E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.37E-4 8.39E-4 8.41E-4 6.47E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.72E-5 4.98E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.19E-3 1.19E-3 1.19E-3 9.89E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 3.25E-3 4.00E-3 4.06E-3 4.07E-3 4.07E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.18 0.18 0.19 0.19 0.19 0.19 3.15E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 2.50E-4 9.99E-4 2.56E-3 2.64E-3 2.67E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 4.25E-3 6.00E-3 5.98E-3 6.00E-3 6.00E-3 6.00E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.22 0.22 0.22 0.23 0.23 0.23 0.23 0.0 0.0 0.0 +dft:total 1 1 1 0.23 0.23 0.23 0.24 0.24 0.24 0.24 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 3.78D-05s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + csogga11 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F T F F F 1.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + SOGGA11 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 12.1 + Time prior to 1st pass: 12.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -342.0781089963 -3.42D+02 1.90D-02 4.42D-02 12.2 + 3.97D-03 1.08D-02 + d= 0,ls=0.0,diis 2 -342.1025793931 -2.45D-02 3.95D-03 1.67D-03 12.2 + 3.45D-03 1.23D-03 + d= 0,ls=0.0,diis 3 -342.1039023027 -1.32D-03 1.40D-03 9.60D-05 12.2 + 1.51D-03 1.25D-04 + d= 0,ls=0.0,diis 4 -342.1040808134 -1.79D-04 3.13D-04 3.26D-06 12.3 + 4.60D-04 7.60D-06 + d= 0,ls=0.0,diis 5 -342.1040891489 -8.34D-06 1.84D-05 3.09D-08 12.3 + 1.29D-05 1.01D-08 + d= 0,ls=0.0,diis 6 -342.1040891659 -1.71D-08 1.99D-06 3.28D-10 12.3 + 1.13D-07 4.99D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -342.104089165924 + One electron energy = -471.805582811675 + Coulomb energy = 153.781711558357 + Exchange-Corr. energy = -24.080217912606 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999991012 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.016839D+01 + MO Center= -8.0D-19, -6.7D-18, -8.1D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997216 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.591134D+00 + MO Center= 4.7D-17, -6.9D-17, -2.2D-17, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.053828 1 P s 1 0.301134 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.468579D+00 + MO Center= 3.3D-19, 2.9D-17, -3.0D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.757944 1 P pz 6 -0.607944 1 P py + 5 -0.232807 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.468579D+00 + MO Center= -1.3D-17, -1.2D-18, 1.5D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.778340 1 P py 7 0.626429 1 P pz + + Vector 5 Occ=1.000000D+00 E=-5.468579D+00 + MO Center= -2.8D-17, 2.0D-17, -1.3D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.971611 1 P px 7 0.177147 1 P pz + 6 -0.151214 1 P py + + Vector 6 Occ=1.000000D+00 E=-8.655861D-01 + MO Center= -1.5D-17, 1.4D-16, -2.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.538688 1 P s 4 -0.451980 1 P s + 2 0.339993 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.163646D-01 + MO Center= 2.7D-16, 1.7D-16, -3.1D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.695056 1 P py 8 0.314709 1 P px + 12 -0.279436 1 P py 10 -0.253285 1 P pz + 6 -0.235540 1 P py + + Vector 8 Occ=1.000000D+00 E=-4.163646D-01 + MO Center= -1.3D-16, -6.5D-17, -1.7D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.737247 1 P px 9 -0.317384 1 P py + 11 -0.296398 1 P px 5 -0.249838 1 P px + + Vector 9 Occ=1.000000D+00 E=-4.163646D-01 + MO Center= 1.6D-16, 7.3D-19, 2.0D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.761651 1 P pz 13 -0.306210 1 P pz + 7 -0.258108 1 P pz 9 0.249925 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.457583D-01 + MO Center= -7.1D-17, -1.2D-16, 1.7D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.250123 1 P px 8 1.090835 1 P px + 5 -0.258960 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.457583D-01 + MO Center= -8.0D-17, -5.3D-16, -3.8D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.974306 1 P py 9 0.850163 1 P py + 13 0.783351 1 P pz 10 0.683538 1 P pz + 6 -0.201825 1 P py 7 -0.162269 1 P pz + + Vector 12 Occ=0.000000D+00 E= 3.457583D-01 + MO Center= -8.4D-17, -1.5D-16, 1.1D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.974421 1 P pz 10 0.850263 1 P pz + 12 -0.783286 1 P py 9 -0.683482 1 P py + 7 -0.201849 1 P pz 6 0.162256 1 P py + + Vector 13 Occ=0.000000D+00 E= 4.150419D-01 + MO Center= -4.4D-17, 6.4D-16, 4.0D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.836820 1 P s 3 1.458553 1 P s + 14 -0.154878 1 P dxx 17 -0.154878 1 P dyy + 19 -0.154878 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.193981D-01 + MO Center= 7.5D-17, 5.2D-16, -2.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.454227 1 P dxy 18 -0.716142 1 P dyz + 16 -0.504001 1 P dxz 19 0.194335 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 8.193981D-01 + MO Center= 3.8D-17, -6.1D-17, -3.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.962864 1 P dzz 14 -0.635415 1 P dxx + 17 -0.327449 1 P dyy 16 0.215492 1 P dxz + 15 -0.202167 1 P dxy 18 0.191120 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 8.193981D-01 + MO Center= 3.3D-17, 1.5D-16, 1.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.933376 1 P dyy 14 -0.760750 1 P dxx + 15 0.189023 1 P dxy 19 -0.172625 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 8.193981D-01 + MO Center= 6.2D-16, -1.3D-16, -4.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.616342 1 P dxz 15 0.601274 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.193981D-01 + MO Center= -2.6D-17, 1.2D-16, -1.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.563520 1 P dyz 15 0.668649 1 P dxy + 16 -0.294790 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.566552D+00 + MO Center= -3.9D-18, -4.8D-19, -2.5D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.905560 1 P s 14 2.588180 1 P dxx + 17 2.588180 1 P dyy 19 2.588180 1 P dzz + 2 0.624703 1 P s 1 0.201184 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.014639D+01 + MO Center= -1.0D-19, -5.7D-19, 5.9D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997296 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.569047D+00 + MO Center= -6.0D-17, 3.3D-17, 4.3D-17, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.053984 1 P s 1 0.300958 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.428516D+00 + MO Center= -8.6D-18, -7.8D-17, 3.4D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.637629 1 P px 6 0.552092 1 P py + 7 0.534531 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.428516D+00 + MO Center= 2.8D-17, 1.5D-17, 5.1D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.817120 1 P py 7 -0.492597 1 P pz + 5 -0.294556 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.428516D+00 + MO Center= 2.4D-17, 8.1D-18, -5.8D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.709765 1 P px 7 -0.684635 1 P pz + 6 -0.156873 1 P py + + Vector 6 Occ=1.000000D+00 E=-6.131314D-01 + MO Center= -2.1D-16, 8.2D-17, 3.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.539809 1 P s 4 -0.493930 1 P s + 2 0.340037 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.067270D-02 + MO Center= 1.2D-16, -2.6D-18, 3.9D-17, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.679456 1 P px 8 -0.433795 1 P px + 5 0.180634 1 P px + + Vector 8 Occ=0.000000D+00 E=-1.067270D-02 + MO Center= 7.1D-17, 6.8D-17, -3.0D-16, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.682413 1 P pz 10 -0.435683 1 P pz + 7 0.181420 1 P pz + + Vector 9 Occ=0.000000D+00 E=-1.067270D-02 + MO Center= -8.5D-17, -1.1D-16, 5.8D-17, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.682240 1 P py 9 -0.435572 1 P py + 6 0.181374 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.843518D-01 + MO Center= -5.8D-17, 2.4D-16, -2.6D-16, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.088189 1 P px 11 0.928655 1 P px + 9 -0.670461 1 P py 12 -0.572168 1 P py + 5 -0.280473 1 P px 6 0.172806 1 P py + + Vector 11 Occ=0.000000D+00 E= 3.843518D-01 + MO Center= 5.3D-16, 7.5D-16, -1.6D-16, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.077165 1 P py 12 0.919248 1 P py + 8 0.678853 1 P px 11 0.579330 1 P px + 6 -0.277632 1 P py 5 -0.174969 1 P px + 10 -0.154750 1 P pz + + Vector 12 Occ=0.000000D+00 E= 3.843518D-01 + MO Center= -7.2D-17, 3.5D-16, 7.0D-16, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.268749 1 P pz 13 1.082745 1 P pz + 7 -0.327011 1 P pz 9 0.187806 1 P py + 12 0.160273 1 P py + + Vector 13 Occ=0.000000D+00 E= 4.330249D-01 + MO Center= -3.9D-16, -9.8D-16, -6.2D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.825924 1 P s 3 1.424504 1 P s + 14 -0.176061 1 P dxx 17 -0.176061 1 P dyy + 19 -0.176061 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.407070D-01 + MO Center= 1.8D-16, 4.5D-16, -1.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.970391 1 P dyy 14 -0.595107 1 P dxx + 19 -0.375284 1 P dzz 16 0.319362 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 9.407070D-01 + MO Center= -1.6D-17, 4.6D-17, -4.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.450095 1 P dxz 19 0.477933 1 P dzz + 15 0.325596 1 P dxy 18 0.311918 1 P dyz + 14 -0.285500 1 P dxx 17 -0.192432 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 9.407070D-01 + MO Center= -9.6D-17, -1.9D-17, -6.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.792038 1 P dzz 14 0.734693 1 P dxx + 16 0.712555 1 P dxz 15 0.354936 1 P dxy + 18 0.159732 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 9.407070D-01 + MO Center= 3.4D-17, -6.0D-17, 8.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.600446 1 P dxy 16 -0.489136 1 P dxz + 18 0.347315 1 P dyz 14 -0.155345 1 P dxx + + Vector 18 Occ=0.000000D+00 E= 9.407070D-01 + MO Center= -2.7D-17, -6.2D-16, 5.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.657218 1 P dyz 15 -0.438251 1 P dxy + 16 -0.219647 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.591738D+00 + MO Center= 1.6D-17, 1.4D-17, 8.6D-18, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.913865 1 P s 14 2.587151 1 P dxx + 17 2.587151 1 P dyy 19 2.587151 1 P dzz + 2 0.624227 1 P s 1 0.201557 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 3 6 9 7 8 10 + overlap 1.000 1.000 0.803 0.771 0.632 1.000 0.856 0.907 0.896 0.802 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 12 13 17 16 14 15 18 19 + overlap 0.700 0.648 1.000 0.776 0.795 0.940 0.814 0.784 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.68E-4 2.69E-4 2.70E-4 4.49E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.47E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.17 0.17 0.17 0.17 0.17 0.17 2.91E-2 0.0 0.0 0.0 +dft:xcrho 42 57 78 3.60E-2 3.80E-2 4.10E-2 3.74E-2 3.89E-2 4.10E-2 5.25E-4 0.0 0.0 0.0 +dft:tabcd 42 57 78 5.30E-2 5.52E-2 6.00E-2 5.39E-2 5.50E-2 5.64E-2 7.23E-4 0.0 0.0 0.0 +dft:ebf 42 57 78 1.90E-2 2.25E-2 2.70E-2 2.29E-2 2.36E-2 2.42E-2 3.10E-4 0.0 0.0 0.0 +dft:excf 42 57 78 1.20E-2 1.55E-2 2.10E-2 1.71E-2 1.78E-2 1.86E-2 2.38E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 8.60E-4 8.62E-4 8.64E-4 6.65E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.82E-5 4.89E-5 5.10E-5 8.50E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 4.00E-3 4.00E-3 4.00E-3 1.26E-3 1.26E-3 1.26E-3 1.05E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 6.00E-3 6.00E-3 4.15E-3 4.16E-3 4.16E-3 6.93E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.17 0.17 0.17 0.18 0.18 0.18 2.92E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.75E-3 5.00E-3 2.59E-3 2.67E-3 2.71E-3 2.97E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.25E-3 5.00E-3 5.96E-3 5.98E-3 5.98E-3 5.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.20 0.21 0.21 0.22 0.22 0.22 0.22 0.0 0.0 0.0 +dft:total 1 1 1 0.21 0.22 0.22 0.23 0.23 0.23 0.23 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.51D-04s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + csogga11-x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F T F F F 1.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + SOGGA11-X Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 12.4 + Time prior to 1st pass: 12.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.9291040536 -3.42D+02 1.71D-02 3.96D-02 12.4 + 3.48D-03 1.18D-02 + d= 0,ls=0.0,diis 2 -341.9499319065 -2.08D-02 4.05D-03 1.55D-03 12.4 + 2.99D-03 9.81D-04 + d= 0,ls=0.0,diis 3 -341.9513611963 -1.43D-03 1.56D-03 1.07D-04 12.4 + 1.68D-03 1.37D-04 + d= 0,ls=0.0,diis 4 -341.9515574964 -1.96D-04 2.34D-04 2.09D-06 12.5 + 4.01D-04 6.20D-06 + d= 0,ls=0.0,diis 5 -341.9515636147 -6.12D-06 2.54D-05 5.08D-08 12.5 + 1.56D-05 7.64D-09 + d= 0,ls=0.0,diis 6 -341.9515636434 -2.87D-08 1.48D-06 1.64D-10 12.5 + 1.36D-07 5.26D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.951563643364 + One electron energy = -471.669128723958 + Coulomb energy = 153.632892114628 + Exchange-Corr. energy = -23.915327034034 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990554 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.014151D+01 + MO Center= -8.8D-19, 5.5D-18, 5.4D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997300 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.590368D+00 + MO Center= 5.5D-17, 1.6D-16, -7.8D-17, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.053793 1 P s 1 0.300956 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.453203D+00 + MO Center= 6.8D-17, -2.4D-17, 2.5D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.789613 1 P px 6 -0.490104 1 P py + 7 0.366043 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.453203D+00 + MO Center= -1.0D-17, -8.6D-17, -3.8D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.808868 1 P py 7 0.526073 1 P pz + 5 0.258183 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.453203D+00 + MO Center= -1.2D-16, -9.2D-17, 1.2D-16, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.766119 1 P pz 5 -0.554555 1 P px + 6 -0.321261 1 P py + + Vector 6 Occ=1.000000D+00 E=-8.616356D-01 + MO Center= 1.7D-16, -1.2D-16, -1.6D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.535727 1 P s 4 -0.460480 1 P s + 2 0.340086 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.145973D-01 + MO Center= 2.5D-16, -9.5D-19, 5.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.664004 1 P pz 9 0.418174 1 P py + 13 -0.276009 1 P pz 7 -0.226120 1 P pz + 12 -0.173824 1 P py + + Vector 8 Occ=1.000000D+00 E=-4.145973D-01 + MO Center= -2.2D-16, 5.7D-17, -5.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.748790 1 P px 11 -0.311252 1 P px + 5 -0.254994 1 P px 10 -0.239062 1 P pz + + Vector 9 Occ=1.000000D+00 E=-4.145973D-01 + MO Center= 7.5D-17, 2.1D-17, -2.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.665559 1 P py 10 -0.370103 1 P pz + 12 -0.276655 1 P py 8 -0.234700 1 P px + 6 -0.226650 1 P py 13 0.153842 1 P pz + + Vector 10 Occ=0.000000D+00 E= 3.544607D-01 + MO Center= 6.6D-16, -2.4D-16, 4.4D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.244123 1 P px 8 1.092564 1 P px + 5 -0.260398 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.544607D-01 + MO Center= -1.5D-16, -5.4D-17, -6.3D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.244370 1 P pz 10 1.092781 1 P pz + 7 -0.260450 1 P pz + + Vector 12 Occ=0.000000D+00 E= 3.544607D-01 + MO Center= 8.2D-18, -2.3D-16, 3.7D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.247213 1 P py 9 1.095278 1 P py + 6 -0.261045 1 P py + + Vector 13 Occ=0.000000D+00 E= 4.066914D-01 + MO Center= -8.7D-16, 1.6D-16, 6.2D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834662 1 P s 3 1.416629 1 P s + 14 -0.174532 1 P dxx 17 -0.174532 1 P dyy + 19 -0.174532 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.233229D-01 + MO Center= 7.2D-16, 1.1D-16, -3.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.627809 1 P dxz 15 -0.575639 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 8.233229D-01 + MO Center= 1.4D-16, 1.8D-16, 3.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.869113 1 P dxx 17 -0.840300 1 P dyy + 18 -0.214404 1 P dyz 16 0.160217 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 8.233229D-01 + MO Center= 7.5D-17, -1.2D-16, -2.6D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.995873 1 P dzz 17 -0.527417 1 P dyy + 14 -0.468456 1 P dxx + + Vector 17 Occ=0.000000D+00 E= 8.233229D-01 + MO Center= 2.8D-16, 4.3D-16, 1.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.614896 1 P dxy 16 0.557239 1 P dxz + 18 0.261620 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 8.233229D-01 + MO Center= 3.5D-17, 4.0D-17, -3.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.693732 1 P dyz 15 -0.233055 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.601203D+00 + MO Center= -3.7D-19, -3.3D-18, -9.9D-18, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.916036 1 P s 14 2.586978 1 P dxx + 17 2.586978 1 P dyy 19 2.586978 1 P dzz + 2 0.624926 1 P s 1 0.201628 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.011921D+01 + MO Center= -2.2D-18, 1.3D-19, -3.8D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997380 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.568076D+00 + MO Center= -4.6D-17, -1.0D-16, -2.8D-17, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.053975 1 P s 1 0.300790 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.412937D+00 + MO Center= 2.3D-17, 4.9D-17, -3.6D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.739388 1 P px 7 -0.667284 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.412937D+00 + MO Center= 5.2D-17, 4.0D-17, 1.3D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.769025 1 P py 7 0.506037 1 P pz + 5 0.386126 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.412937D+00 + MO Center= 1.0D-17, -3.0D-17, 3.8D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.632901 1 P py 5 -0.548432 1 P px + 7 -0.543345 1 P pz + + Vector 6 Occ=1.000000D+00 E=-6.084930D-01 + MO Center= -4.9D-16, 5.2D-17, 1.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.536252 1 P s 4 -0.501040 1 P s + 2 0.339954 1 P s + + Vector 7 Occ=0.000000D+00 E=-6.376957D-03 + MO Center= 2.7D-16, 9.3D-17, -3.2D-16, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.494995 1 P pz 11 -0.445559 1 P px + 10 -0.326849 1 P pz 8 0.294205 1 P px + + Vector 8 Occ=0.000000D+00 E=-6.376957D-03 + MO Center= 1.8D-16, 3.0D-17, -5.6D-18, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.509682 1 P px 13 0.435064 1 P pz + 8 -0.336547 1 P px 10 -0.287276 1 P pz + + Vector 9 Occ=0.000000D+00 E=-6.376957D-03 + MO Center= -3.1D-16, 5.8D-17, 7.3D-17, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.658970 1 P py 9 -0.435122 1 P py + 6 0.180080 1 P py 13 0.155104 1 P pz + + Vector 10 Occ=0.000000D+00 E= 3.968417D-01 + MO Center= -7.3D-16, -4.1D-17, -1.8D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.251430 1 P px 11 1.075704 1 P px + 5 -0.322623 1 P px 10 0.265213 1 P pz + 13 0.227972 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.968417D-01 + MO Center= -1.0D-16, 5.3D-17, 7.4D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.228146 1 P pz 13 1.055690 1 P pz + 7 -0.316621 1 P pz 8 -0.262923 1 P px + 9 0.243165 1 P py 11 -0.226004 1 P px + 12 0.209019 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.968417D-01 + MO Center= -7.0D-18, 6.4D-16, -3.3D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.255901 1 P py 12 1.079547 1 P py + 6 -0.323776 1 P py 10 -0.240665 1 P pz + 13 -0.206871 1 P pz + + Vector 13 Occ=0.000000D+00 E= 4.364009D-01 + MO Center= 7.4D-16, -8.4D-16, -3.0D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.823879 1 P s 3 1.396708 1 P s + 14 -0.189235 1 P dxx 17 -0.189235 1 P dyy + 19 -0.189235 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.464276D-01 + MO Center= 6.7D-17, 9.8D-17, -1.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.989227 1 P dxx 17 -0.537698 1 P dyy + 19 -0.451529 1 P dzz 15 0.214280 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 9.464276D-01 + MO Center= -2.3D-16, -2.0D-17, 2.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.613007 1 P dxz 15 -0.482278 1 P dxy + 19 0.206734 1 P dzz 17 -0.177800 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 9.464276D-01 + MO Center= -3.1D-17, -1.1D-16, -1.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.768027 1 P dyy 19 -0.752261 1 P dzz + 15 0.611564 1 P dxy 16 0.551861 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 9.464276D-01 + MO Center= 5.6D-16, -1.8D-16, 4.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.509705 1 P dxy 19 0.432840 1 P dzz + 17 -0.297228 1 P dyy 16 0.287186 1 P dxz + 18 0.223927 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 9.464276D-01 + MO Center= -9.0D-18, 9.7D-17, 1.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.709655 1 P dyz 15 -0.261289 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.631127D+00 + MO Center= -4.5D-18, 8.7D-19, 2.8D-18, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.920820 1 P s 14 2.586242 1 P dxx + 17 2.586242 1 P dyy 19 2.586242 1 P dzz + 2 0.624433 1 P s 1 0.201828 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 9 7 9 10 + overlap 1.000 1.000 0.945 0.991 0.946 1.000 0.670 0.830 0.680 0.919 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 14 16 17 18 19 + overlap 0.906 0.945 1.000 0.956 0.896 0.740 0.861 0.990 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.67E-4 2.68E-4 2.69E-4 4.48E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.52E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.17 0.17 0.18 0.18 0.18 0.18 2.98E-2 0.0 0.0 0.0 +dft:xcrho 48 57 84 3.60E-2 3.80E-2 4.10E-2 3.77E-2 3.93E-2 4.05E-2 4.82E-4 0.0 0.0 0.0 +dft:tabcd 48 57 84 5.20E-2 5.45E-2 5.80E-2 5.35E-2 5.56E-2 5.75E-2 6.85E-4 0.0 0.0 0.0 +dft:ebf 48 57 84 2.40E-2 2.52E-2 2.60E-2 2.24E-2 2.39E-2 2.55E-2 3.04E-4 0.0 0.0 0.0 +dft:excf 48 57 84 1.70E-2 2.02E-2 2.30E-2 1.71E-2 1.82E-2 1.92E-2 2.29E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 8.54E-4 8.56E-4 8.57E-4 6.59E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.41E-5 4.73E-5 5.03E-5 8.38E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.00E-3 3.00E-3 1.19E-3 1.22E-3 1.26E-3 1.05E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.75E-3 5.00E-3 4.14E-3 4.14E-3 4.14E-3 6.91E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.17 0.17 0.18 0.18 0.18 0.18 2.99E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.00E-3 3.00E-3 2.65E-3 2.73E-3 2.76E-3 3.03E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.00E-3 6.00E-3 6.08E-3 6.10E-3 6.11E-3 6.11E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.21 0.22 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 +dft:total 1 1 1 0.22 0.22 0.22 0.23 0.23 0.23 0.23 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 7.56D-05s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 T T F F F 1.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + PKZB99 metaGGA Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 12.6 + Time prior to 1st pass: 12.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1695101037 -3.41D+02 1.67D-02 2.65D-02 12.6 + 4.47D-03 2.08D-03 + d= 0,ls=0.0,diis 2 -341.1882888675 -1.88D-02 3.34D-03 1.10D-03 12.7 + 2.69D-03 8.45D-04 + d= 0,ls=0.0,diis 3 -341.1891796036 -8.91D-04 1.16D-03 6.46D-05 12.7 + 1.31D-03 8.58D-05 + d= 0,ls=0.0,diis 4 -341.1892975788 -1.18D-04 2.23D-04 1.68D-06 12.8 + 3.98D-04 5.83D-06 + d= 0,ls=0.0,diis 5 -341.1893033932 -5.81D-06 2.88D-05 5.74D-08 12.8 + 3.05D-05 2.91D-08 + d= 0,ls=0.0,diis 6 -341.1893034415 -4.83D-08 2.78D-06 5.69D-10 12.9 + 7.70D-07 4.74D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.189303441493 + One electron energy = -471.616608119056 + Coulomb energy = 153.565266875976 + Exchange-Corr. energy = -23.137962198414 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990031 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.998298D+01 + MO Center= 4.9D-18, -3.9D-18, 1.4D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996903 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.563524D+00 + MO Center= 6.8D-16, 4.3D-16, -3.5D-16, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051015 1 P s 1 0.300892 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.460203D+00 + MO Center= 4.3D-17, -2.6D-16, 1.5D-16, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.836853 1 P py 7 -0.416327 1 P pz + 5 -0.350907 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.460203D+00 + MO Center= -1.6D-16, 1.1D-16, 3.8D-16, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.874859 1 P pz 5 -0.399737 1 P px + 6 0.267618 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.460203D+00 + MO Center= -6.6D-16, -3.1D-16, -1.7D-16, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.844903 1 P px 6 0.474178 1 P py + 7 0.241000 1 P pz + + Vector 6 Occ=1.000000D+00 E=-8.599834D-01 + MO Center= 1.9D-16, -9.5D-16, -7.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.565585 1 P s 4 -0.459598 1 P s + 2 0.345607 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.143811D-01 + MO Center= -1.4D-15, -1.0D-15, -1.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.663534 1 P py 8 -0.393285 1 P px + 12 -0.285558 1 P py 6 -0.227344 1 P py + 11 0.169254 1 P px 10 0.167964 1 P pz + + Vector 8 Occ=1.000000D+00 E=-4.143811D-01 + MO Center= 1.4D-16, -6.3D-16, -7.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.677109 1 P pz 9 -0.319616 1 P py + 13 -0.291400 1 P pz 8 -0.250063 1 P px + 7 -0.231995 1 P pz + + Vector 9 Occ=1.000000D+00 E=-4.143811D-01 + MO Center= 3.5D-15, 1.7D-15, 1.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.637148 1 P px 10 0.369423 1 P pz + 9 0.284132 1 P py 11 -0.274202 1 P px + 5 -0.218303 1 P px 13 -0.158985 1 P pz + + Vector 10 Occ=0.000000D+00 E= 3.389019D-01 + MO Center= -1.4D-15, 5.4D-16, 1.9D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.244814 1 P pz 10 1.100562 1 P pz + 7 -0.263647 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.389019D-01 + MO Center= -1.3D-14, -7.6D-15, -5.0D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.105061 1 P px 8 0.977004 1 P px + 12 0.574227 1 P py 9 0.507684 1 P py + 5 -0.234048 1 P px + + Vector 12 Occ=0.000000D+00 E= 3.389019D-01 + MO Center= -6.8D-15, 1.3D-14, -3.2D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.105532 1 P py 9 0.977421 1 P py + 11 -0.573283 1 P px 8 -0.506850 1 P px + 6 -0.234148 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.933799D-01 + MO Center= 1.8D-14, -4.4D-15, -1.8D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834931 1 P s 3 1.445948 1 P s + 14 -0.161584 1 P dxx 17 -0.161584 1 P dyy + 19 -0.161584 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.242774D-01 + MO Center= 2.2D-15, 2.8D-17, 1.5D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.266330 1 P dxz 15 -0.852597 1 P dxy + 18 -0.623163 1 P dyz 14 0.267784 1 P dxx + 17 -0.262372 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 8.242774D-01 + MO Center= -6.6D-16, 1.4D-15, -1.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.839225 1 P dxx 17 -0.700556 1 P dyy + 16 -0.604166 1 P dxz 18 0.394368 1 P dyz + 15 -0.225491 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 8.242774D-01 + MO Center= 7.7D-17, -4.5D-16, -5.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.907771 1 P dxy 19 0.765320 1 P dzz + 17 -0.640969 1 P dyy 18 -0.287391 1 P dyz + 16 0.263287 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 8.242774D-01 + MO Center= 6.3D-16, 3.2D-16, -5.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.033314 1 P dyz 15 0.951698 1 P dxy + 19 -0.565607 1 P dzz 14 0.411752 1 P dxx + 17 0.153855 1 P dyy + + Vector 18 Occ=0.000000D+00 E= 8.242774D-01 + MO Center= -5.5D-16, -9.7D-16, -2.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.142720 1 P dyz 16 0.980704 1 P dxz + 15 0.701753 1 P dxy 19 -0.274073 1 P dzz + 14 0.197460 1 P dxx + + Vector 19 Occ=0.000000D+00 E= 3.578067D+00 + MO Center= -6.4D-17, -2.3D-16, -2.4D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.906551 1 P s 14 2.588128 1 P dxx + 17 2.588128 1 P dyy 19 2.588128 1 P dzz + 2 0.626241 1 P s 1 0.202270 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.996105D+01 + MO Center= -8.4D-18, -1.6D-18, -5.8D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996984 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.542167D+00 + MO Center= -2.6D-16, -4.4D-16, 1.8D-16, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051175 1 P s 1 0.300716 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.420644D+00 + MO Center= -5.3D-17, 1.8D-17, -1.1D-16, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.983391 1 P pz 5 0.155529 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.420644D+00 + MO Center= -1.0D-16, 8.5D-17, 1.3D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.799619 1 P py 5 -0.595348 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.420644D+00 + MO Center= 4.2D-16, 3.0D-16, -1.5D-16, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.785420 1 P px 6 0.593175 1 P py + 7 -0.163620 1 P pz + + Vector 6 Occ=1.000000D+00 E=-6.120862D-01 + MO Center= 2.2D-15, 1.8D-16, 6.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.590572 1 P s 4 -0.473230 1 P s + 2 0.346502 1 P s + + Vector 7 Occ=0.000000D+00 E= 7.313557D-03 + MO Center= 1.3D-15, -1.8D-15, -9.9D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.604227 1 P py 9 -0.500503 1 P py + 6 0.197793 1 P py + + Vector 8 Occ=0.000000D+00 E= 7.313557D-03 + MO Center= -6.3D-15, 4.2D-16, 5.9D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.604648 1 P px 8 -0.500852 1 P px + 5 0.197931 1 P px + + Vector 9 Occ=0.000000D+00 E= 7.313557D-03 + MO Center= -4.0D-16, -2.0D-15, -2.3D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.618004 1 P pz 10 -0.511915 1 P pz + 7 0.202303 1 P pz + + Vector 10 Occ=0.000000D+00 E= 4.169603D-01 + MO Center= 1.4D-16, 2.9D-16, -6.0D-15, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.250889 1 P pz 13 1.130145 1 P pz + 7 -0.320024 1 P pz + + Vector 11 Occ=0.000000D+00 E= 4.169603D-01 + MO Center= -1.2D-15, 5.2D-14, 3.8D-15, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.250678 1 P py 12 1.129955 1 P py + 6 -0.319970 1 P py + + Vector 12 Occ=0.000000D+00 E= 4.169603D-01 + MO Center= -1.0D-13, -1.0D-15, -7.5D-16, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.254148 1 P px 11 1.133089 1 P px + 5 -0.320858 1 P px + + Vector 13 Occ=0.000000D+00 E= 4.421758D-01 + MO Center= 1.0D-13, -4.9D-14, 4.4D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.831427 1 P s 3 1.435106 1 P s + 14 -0.168399 1 P dxx 17 -0.168399 1 P dyy + 19 -0.168399 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.419549D-01 + MO Center= -5.6D-16, -1.1D-15, 1.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.830389 1 P dzz 18 0.766487 1 P dyz + 17 -0.531291 1 P dyy 15 -0.523082 1 P dxy + 14 -0.299098 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 9.419549D-01 + MO Center= 2.8D-15, -1.9D-15, 1.5D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.070612 1 P dxy 14 -0.653787 1 P dxx + 16 -0.530345 1 P dxz 18 0.481804 1 P dyz + 17 0.447386 1 P dyy 19 0.206401 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 9.419549D-01 + MO Center= 1.2D-15, 1.9D-15, -1.2D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.809980 1 P dxy 14 0.675309 1 P dxx + 16 -0.664362 1 P dxz 17 -0.609130 1 P dyy + 18 0.489521 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 9.419549D-01 + MO Center= -7.6D-16, 1.0D-16, -6.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.008415 1 P dxz 15 0.939914 1 P dxy + 18 -0.790239 1 P dyz 19 0.362112 1 P dzz + 17 -0.324065 1 P dyy + + Vector 18 Occ=0.000000D+00 E= 9.419549D-01 + MO Center= 1.2D-15, 1.3D-15, -4.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.147281 1 P dyz 16 1.115403 1 P dxz + 19 -0.363796 1 P dzz 17 0.203758 1 P dyy + 15 0.201663 1 P dxy 14 0.160037 1 P dxx + + Vector 19 Occ=0.000000D+00 E= 3.609006D+00 + MO Center= -2.1D-16, -6.0D-17, -1.2D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.906834 1 P s 14 2.587890 1 P dxx + 17 2.587890 1 P dyy 19 2.587890 1 P dzz + 2 0.625418 1 P s 1 0.202203 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 9 8 10 + overlap 1.000 1.000 0.864 0.819 0.909 1.000 0.892 0.804 0.824 0.968 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 15 16 17 14 18 19 + overlap 0.871 0.867 1.000 0.824 0.806 0.775 0.879 0.947 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7501 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.67E-4 2.70E-4 2.71E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.57E-2 2.70E-2 2.66E-2 2.66E-2 2.66E-2 2.66E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.28 0.29 0.29 0.29 0.29 0.29 4.81E-2 0.0 0.0 0.0 +dft:xcrho 36 57 72 9.40E-2 9.75E-2 0.10 9.34E-2 9.70E-2 0.10 1.40E-3 0.0 0.0 0.0 +dft:tabcd 36 57 72 5.70E-2 6.12E-2 6.40E-2 5.95E-2 6.02E-2 6.19E-2 8.60E-4 0.0 0.0 0.0 +dft:ebf 36 57 72 2.20E-2 2.37E-2 2.50E-2 2.37E-2 2.41E-2 2.45E-2 3.41E-4 0.0 0.0 0.0 +dft:excf 36 57 72 6.10E-2 6.42E-2 6.70E-2 6.26E-2 6.44E-2 6.75E-2 9.37E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 8.60E-4 8.62E-4 8.63E-4 6.64E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.55E-5 4.68E-5 4.94E-5 8.23E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.17E-3 1.17E-3 1.17E-3 9.77E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.50E-3 4.00E-3 4.07E-3 4.07E-3 4.07E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.28 0.29 0.29 0.29 0.29 0.29 4.82E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 7.50E-4 1.00E-3 2.55E-3 2.64E-3 2.67E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.75E-3 6.00E-3 6.04E-3 6.06E-3 6.06E-3 6.06E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.32 0.32 0.33 0.33 0.33 0.33 0.33 0.0 0.0 0.0 +dft:total 1 1 1 0.33 0.33 0.33 0.34 0.34 0.34 0.34 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 7.56D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + TPSS03 metaGGA Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 12.9 + Time prior to 1st pass: 12.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1620152170 -3.41D+02 1.73D-02 2.87D-02 13.0 + 3.92D-03 1.75D-03 + d= 0,ls=0.0,diis 2 -341.1821733998 -2.02D-02 3.55D-03 1.20D-03 13.0 + 3.20D-03 1.03D-03 + d= 0,ls=0.0,diis 3 -341.1832702549 -1.10D-03 1.23D-03 6.93D-05 13.1 + 1.42D-03 9.27D-05 + d= 0,ls=0.0,diis 4 -341.1833941791 -1.24D-04 1.72D-04 1.21D-06 13.1 + 3.02D-04 3.54D-06 + d= 0,ls=0.0,diis 5 -341.1833973244 -3.15D-06 2.06D-05 3.25D-08 13.2 + 1.87D-05 1.26D-08 + d= 0,ls=0.0,diis 6 -341.1833973464 -2.19D-08 2.24D-06 3.74D-10 13.2 + 5.69D-07 2.63D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.183397346358 + One electron energy = -471.631826682567 + Coulomb energy = 153.582883718993 + Exchange-Corr. energy = -23.134454382784 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990369 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.997666D+01 + MO Center= -1.2D-18, 2.9D-18, -4.8D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996898 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.561100D+00 + MO Center= 1.9D-16, -3.2D-16, -2.5D-16, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050974 1 P s 1 0.300890 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.458954D+00 + MO Center= -4.2D-18, 1.8D-16, 2.3D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.997642 1 P py + + Vector 4 Occ=1.000000D+00 E=-5.458954D+00 + MO Center= -1.9D-16, 6.2D-17, 3.1D-16, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.833986 1 P pz 5 -0.548562 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.458954D+00 + MO Center= 1.1D-16, -4.2D-17, 6.2D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.833297 1 P px 7 0.548836 1 P pz + + Vector 6 Occ=1.000000D+00 E=-8.640295D-01 + MO Center= 2.9D-15, -1.3D-15, -1.4D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.563931 1 P s 4 -0.456892 1 P s + 2 0.345324 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.172574D-01 + MO Center= 2.6D-15, -4.3D-15, -5.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.749012 1 P py 12 -0.315264 1 P py + 10 -0.262079 1 P pz 6 -0.256186 1 P py + + Vector 8 Occ=1.000000D+00 E=-4.172574D-01 + MO Center= 1.7D-16, -6.8D-16, 1.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.616156 1 P px 10 0.464047 1 P pz + 11 -0.259344 1 P px 5 -0.210745 1 P px + 13 -0.195320 1 P pz 9 0.189146 1 P py + 7 -0.158719 1 P pz + + Vector 9 Occ=1.000000D+00 E=-4.172574D-01 + MO Center= -7.6D-15, 4.3D-15, 6.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.588846 1 P pz 8 -0.500056 1 P px + 13 -0.247849 1 P pz 11 0.210477 1 P px + 7 -0.201404 1 P pz 9 0.184306 1 P py + 5 0.171035 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.397419D-01 + MO Center= 3.6D-14, 2.3D-14, 7.1D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.065061 1 P pz 10 0.937577 1 P pz + 11 0.546809 1 P px 8 0.481358 1 P px + 12 0.350003 1 P py 9 0.308109 1 P py + 7 -0.224307 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.397419D-01 + MO Center= -4.8D-14, 4.1D-14, 1.3D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.938287 1 P px 8 0.825978 1 P px + 12 -0.791421 1 P py 9 -0.696691 1 P py + 13 -0.221643 1 P pz 5 -0.197608 1 P px + 10 -0.195113 1 P pz 6 0.166677 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.397419D-01 + MO Center= -1.1D-14, -1.7D-14, 1.2D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.898335 1 P py 9 0.790808 1 P py + 11 0.613575 1 P px 13 -0.610226 1 P pz + 8 0.540132 1 P px 10 -0.537185 1 P pz + 6 -0.189193 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.962427D-01 + MO Center= 2.9D-14, -4.4D-14, -9.2D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.835611 1 P s 3 1.449074 1 P s + 14 -0.159800 1 P dxx 17 -0.159800 1 P dyy + 19 -0.159800 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.212979D-01 + MO Center= 1.6D-15, -9.3D-16, 4.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.920909 1 P dxx 17 -0.729994 1 P dyy + 16 0.342120 1 P dxz 15 0.210885 1 P dxy + 19 -0.190915 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 8.212979D-01 + MO Center= 3.3D-16, -1.7D-15, 2.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.166825 1 P dyz 15 -1.024868 1 P dxy + 16 -0.651624 1 P dxz 19 -0.217330 1 P dzz + 14 0.182582 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 8.212979D-01 + MO Center= 2.4D-16, 6.9D-16, 4.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.942841 1 P dzz 17 -0.664028 1 P dyy + 16 -0.321340 1 P dxz 18 0.285076 1 P dyz + 14 -0.278812 1 P dxx + + Vector 17 Occ=0.000000D+00 E= 8.212979D-01 + MO Center= -1.6D-15, 2.4D-15, -1.4D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.360977 1 P dxy 18 0.998364 1 P dyz + 16 -0.293304 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 8.212979D-01 + MO Center= -4.0D-15, -1.6D-15, 1.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.506338 1 P dxz 18 0.746235 1 P dyz + 15 -0.229519 1 P dxy 14 -0.197773 1 P dxx + + Vector 19 Occ=0.000000D+00 E= 3.579502D+00 + MO Center= -1.2D-16, -8.9D-17, -3.5D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.905948 1 P s 14 2.588216 1 P dxx + 17 2.588216 1 P dyy 19 2.588216 1 P dzz + 2 0.626471 1 P s 1 0.202288 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.995426D+01 + MO Center= -3.6D-18, 1.6D-18, -4.1D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996979 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.538353D+00 + MO Center= -4.1D-16, 1.6D-16, -6.6D-16, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051196 1 P s 1 0.300735 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.418126D+00 + MO Center= 3.8D-16, 1.7D-16, 2.0D-16, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.880299 1 P px 7 0.337799 1 P pz + 6 0.326561 1 P py + + Vector 4 Occ=1.000000D+00 E=-5.418126D+00 + MO Center= 1.2D-16, -5.3D-16, 1.5D-16, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.912857 1 P py 7 -0.346504 1 P pz + 5 -0.205674 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.418126D+00 + MO Center= -1.6D-16, 8.9D-17, 4.0D-16, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.872641 1 P pz 5 -0.422431 1 P px + 6 0.236062 1 P py + + Vector 6 Occ=1.000000D+00 E=-6.043239D-01 + MO Center= -2.2D-15, -2.0D-16, 3.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.579064 1 P s 4 -0.495692 1 P s + 2 0.346529 1 P s + + Vector 7 Occ=0.000000D+00 E= 4.874750D-03 + MO Center= -3.9D-15, 3.0D-15, 4.6D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.437658 1 P py 11 -0.349226 1 P px + 9 -0.326720 1 P py 13 0.322618 1 P pz + 8 0.260704 1 P px 10 -0.240841 1 P pz + + Vector 8 Occ=0.000000D+00 E= 4.874750D-03 + MO Center= 4.0D-15, -2.9D-16, 6.5D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.465638 1 P pz 11 0.447848 1 P px + 10 -0.347607 1 P pz 8 -0.334327 1 P px + + Vector 9 Occ=0.000000D+00 E= 4.874750D-03 + MO Center= -1.1D-15, -1.7D-15, 2.3D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.475229 1 P py 9 -0.354767 1 P py + 13 -0.310942 1 P pz 11 0.308316 1 P px + 10 0.232124 1 P pz 8 -0.230164 1 P px + + Vector 10 Occ=0.000000D+00 E= 4.174752D-01 + MO Center= -6.3D-14, 6.8D-15, 4.3D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.258993 1 P px 11 1.111524 1 P px + 5 -0.323631 1 P px + + Vector 11 Occ=0.000000D+00 E= 4.174752D-01 + MO Center= 2.1D-14, 1.4D-13, 3.5D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.169345 1 P pz 13 1.032376 1 P pz + 9 0.480000 1 P py 12 0.423776 1 P py + 7 -0.300586 1 P pz + + Vector 12 Occ=0.000000D+00 E= 4.174752D-01 + MO Center= -6.0D-15, -5.2D-14, 2.4D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.164241 1 P py 12 1.027871 1 P py + 10 -0.485336 1 P pz 13 -0.428488 1 P pz + 6 -0.299274 1 P py + + Vector 13 Occ=0.000000D+00 E= 4.350587D-01 + MO Center= 4.6D-14, -9.8D-14, -3.8D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.825443 1 P s 3 1.431379 1 P s + 14 -0.173337 1 P dxx 17 -0.173337 1 P dyy + 19 -0.173337 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.536241D-01 + MO Center= -4.8D-16, -1.1D-16, -5.6D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.936495 1 P dzz 14 -0.759664 1 P dxx + 17 -0.176831 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 9.536241D-01 + MO Center= -2.1D-16, -1.2D-16, -3.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.991663 1 P dxy 17 -0.770961 1 P dyy + 14 0.453048 1 P dxx 16 0.425634 1 P dxz + 19 0.317913 1 P dzz 18 -0.184487 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 9.536241D-01 + MO Center= 3.3D-15, -1.5D-17, -1.6D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.145365 1 P dxy 17 0.605473 1 P dyy + 16 0.515707 1 P dxz 18 -0.473653 1 P dyz + 14 -0.459299 1 P dxx + + Vector 17 Occ=0.000000D+00 E= 9.536241D-01 + MO Center= 9.4D-16, 8.3D-16, -3.0D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.368118 1 P dxz 15 -0.819878 1 P dxy + 18 -0.670548 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 9.536241D-01 + MO Center= 9.3D-16, 1.3D-15, -3.6D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.513929 1 P dyz 16 0.819139 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.613506D+00 + MO Center= -1.6D-16, -1.4D-16, -8.5D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.908875 1 P s 14 2.587588 1 P dxx + 17 2.587588 1 P dyy 19 2.587588 1 P dzz + 2 0.625142 1 P s 1 0.202270 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 9 8 7 11 + overlap 1.000 1.000 0.923 0.959 0.934 1.000 0.804 0.931 0.838 0.890 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 15 16 14 17 18 19 + overlap 0.791 0.863 1.000 0.727 0.708 0.820 0.735 0.793 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.72E-4 2.73E-4 2.74E-4 4.57E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.50E-2 2.60E-2 2.63E-2 2.63E-2 2.63E-2 2.63E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.29 0.29 0.29 0.30 0.30 0.30 4.93E-2 0.0 0.0 0.0 +dft:xcrho 42 57 72 9.20E-2 9.55E-2 0.10 9.38E-2 9.64E-2 1.00E-1 1.40E-3 0.0 0.0 0.0 +dft:tabcd 42 57 72 5.90E-2 6.05E-2 6.20E-2 5.95E-2 6.02E-2 6.16E-2 8.56E-4 0.0 0.0 0.0 +dft:ebf 42 57 72 1.90E-2 2.17E-2 2.40E-2 2.36E-2 2.41E-2 2.45E-2 3.41E-4 0.0 0.0 0.0 +dft:excf 42 57 72 6.90E-2 7.12E-2 7.50E-2 6.83E-2 7.12E-2 7.46E-2 1.04E-3 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 8.55E-4 8.58E-4 8.59E-4 6.61E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.65E-5 4.89E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.18E-3 1.18E-3 1.18E-3 9.86E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.75E-3 3.00E-3 4.06E-3 4.06E-3 4.06E-3 6.77E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.29 0.29 0.29 0.30 0.30 0.30 4.94E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.50E-3 3.00E-3 2.58E-3 2.66E-3 2.69E-3 2.96E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.25E-3 6.00E-3 6.12E-3 6.13E-3 6.14E-3 6.14E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.33 0.33 0.33 0.34 0.34 0.34 0.34 0.0 0.0 0.0 +dft:total 1 1 1 0.34 0.34 0.34 0.35 0.35 0.35 0.35 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.13D-04s + + + Task times cpu: 0.3s wall: 0.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm05 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F T F F F 1.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M05 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 13.3 + Time prior to 1st pass: 13.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1986381342 -3.41D+02 1.93D-02 4.01D-02 13.3 + 1.05D-02 1.09D-02 + d= 0,ls=0.0,diis 2 -341.2250179375 -2.64D-02 3.88D-03 1.44D-03 13.3 + 4.23D-03 1.68D-03 + d= 0,ls=0.0,diis 3 -341.2267348934 -1.72D-03 1.52D-03 1.02D-04 13.4 + 2.12D-03 1.99D-04 + d= 0,ls=0.0,diis 4 -341.2269862293 -2.51D-04 3.07D-04 3.97D-06 13.4 + 4.63D-04 6.59D-06 + d= 0,ls=0.0,diis 5 -341.2269941177 -7.89D-06 2.90D-05 7.28D-08 13.5 + 2.26D-05 2.40D-08 + d= 0,ls=0.0,diis 6 -341.2269941595 -4.18D-08 2.44D-06 4.94D-10 13.5 + 1.08D-07 1.86D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.226994159532 + One electron energy = -471.756770635781 + Coulomb energy = 153.721342391282 + Exchange-Corr. energy = -23.191565915032 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999991307 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.998644D+01 + MO Center= 4.0D-20, -1.8D-18, -4.8D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996943 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.564024D+00 + MO Center= 8.5D-17, -1.4D-17, 1.7D-16, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.052243 1 P s 1 0.301220 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.452498D+00 + MO Center= -6.2D-17, -2.1D-17, 2.5D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.969542 1 P px 6 0.174289 1 P py + 7 -0.164796 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.452498D+00 + MO Center= 1.7D-17, -1.0D-16, -8.5D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.722798 1 P pz 6 0.689280 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.452498D+00 + MO Center= 7.9D-19, 9.7D-17, -9.5D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.701471 1 P py 7 -0.669291 1 P pz + 5 -0.239861 1 P px + + Vector 6 Occ=1.000000D+00 E=-8.605153D-01 + MO Center= -3.9D-16, -5.6D-17, -2.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.543331 1 P s 4 -0.447669 1 P s + 2 0.341513 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.102196D-01 + MO Center= 2.4D-16, 4.4D-17, 2.8D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.701271 1 P pz 8 0.401508 1 P px + 13 -0.276346 1 P pz 7 -0.237935 1 P pz + 11 -0.158220 1 P px + + Vector 8 Occ=1.000000D+00 E=-4.102196D-01 + MO Center= 1.3D-16, 3.4D-16, -1.7D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.803075 1 P py 12 -0.316463 1 P py + 6 -0.272477 1 P py + + Vector 9 Occ=1.000000D+00 E=-4.102196D-01 + MO Center= 3.0D-16, 4.8D-17, -6.3D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.696881 1 P px 10 -0.399107 1 P pz + 11 -0.274616 1 P px 5 -0.236446 1 P px + 13 0.157274 1 P pz + + Vector 10 Occ=0.000000D+00 E= 3.540367D-01 + MO Center= -2.4D-17, 2.5D-17, 3.7D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.247333 1 P pz 10 1.084271 1 P pz + 7 -0.257701 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.540367D-01 + MO Center= -1.0D-15, -1.3D-15, 1.3D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.997988 1 P py 9 0.867523 1 P py + 11 0.748859 1 P px 8 0.650962 1 P px + 6 -0.206186 1 P py 5 -0.154716 1 P px + + Vector 12 Occ=0.000000D+00 E= 3.540367D-01 + MO Center= 4.5D-16, -5.0D-16, -1.1D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.999283 1 P px 8 0.868648 1 P px + 12 -0.752798 1 P py 9 -0.654386 1 P py + 5 -0.206454 1 P px 6 0.155529 1 P py + + Vector 13 Occ=0.000000D+00 E= 4.241330D-01 + MO Center= 3.9D-16, 1.6D-15, -5.2D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837882 1 P s 3 1.448972 1 P s + 14 -0.158417 1 P dxx 17 -0.158417 1 P dyy + 19 -0.158417 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.247440D-01 + MO Center= -3.6D-18, 1.1D-16, -1.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.972234 1 P dzz 17 -0.675476 1 P dyy + 14 -0.296758 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 8.247440D-01 + MO Center= 5.6D-17, 4.4D-17, -1.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.943215 1 P dxx 17 -0.721598 1 P dyy + 16 0.255128 1 P dxz 19 -0.221617 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 8.247440D-01 + MO Center= 3.2D-16, 3.9D-16, 3.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.256757 1 P dxy 16 1.086038 1 P dxz + 18 0.465880 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.247440D-01 + MO Center= 4.1D-16, 5.2D-16, -5.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -1.234634 1 P dxz 15 1.170864 1 P dxy + 18 -0.203289 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 8.247440D-01 + MO Center= 2.5D-17, 1.8D-17, 1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.649019 1 P dyz 16 -0.471332 1 P dxz + 15 -0.210105 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.595648D+00 + MO Center= -1.2D-17, -5.2D-18, 5.9D-18, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.907730 1 P s 14 2.588044 1 P dxx + 17 2.588044 1 P dyy 19 2.588044 1 P dzz + 2 0.626580 1 P s 1 0.202147 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.996511D+01 + MO Center= -1.1D-18, -7.0D-19, 1.8D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997032 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.547663D+00 + MO Center= 4.5D-17, -3.4D-17, -1.8D-16, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050402 1 P s 1 0.300347 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.417610D+00 + MO Center= -7.7D-17, 2.9D-17, 3.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.955542 1 P px 6 -0.284738 1 P py + + Vector 4 Occ=1.000000D+00 E=-5.417610D+00 + MO Center= 4.9D-17, 1.5D-17, 1.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.900369 1 P py 7 -0.337220 1 P pz + 5 0.264346 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.417610D+00 + MO Center= 7.0D-18, 2.9D-17, 7.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.938306 1 P pz 6 0.320189 1 P py + + Vector 6 Occ=1.000000D+00 E=-6.085776D-01 + MO Center= 6.9D-17, 3.2D-17, 6.1D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.636400 1 P s 4 -0.531956 1 P s + 2 0.355616 1 P s + + Vector 7 Occ=0.000000D+00 E= 3.715771D-03 + MO Center= -8.4D-17, 1.2D-16, -5.3D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.598830 1 P pz 10 -0.492325 1 P pz + 7 0.195871 1 P pz + + Vector 8 Occ=0.000000D+00 E= 3.715771D-03 + MO Center= -4.3D-17, 2.8D-17, -8.0D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.485553 1 P px 8 -0.399194 1 P px + 12 0.385684 1 P py 9 -0.317088 1 P py + 5 0.158819 1 P px + + Vector 9 Occ=0.000000D+00 E= 3.715771D-03 + MO Center= 1.4D-16, -2.0D-16, -8.2D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.464062 1 P py 9 -0.381525 1 P py + 11 -0.380044 1 P px 8 0.312451 1 P px + 13 0.160984 1 P pz 6 0.151789 1 P py + + Vector 10 Occ=0.000000D+00 E= 4.231640D-01 + MO Center= 1.5D-15, 5.9D-16, 4.2D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.815219 1 P s 3 1.470826 1 P s + 14 -0.161182 1 P dxx 17 -0.161182 1 P dyy + 19 -0.161182 1 P dzz + + Vector 11 Occ=0.000000D+00 E= 4.592931D-01 + MO Center= 1.2D-15, 2.7D-16, -2.0D-15, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.018091 1 P pz 13 0.918290 1 P pz + 8 -0.727452 1 P px 11 -0.656141 1 P px + 7 -0.261612 1 P pz 5 0.186928 1 P px + + Vector 12 Occ=0.000000D+00 E= 4.592931D-01 + MO Center= -2.6D-15, 1.5D-15, -1.7D-15, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.962699 1 P px 11 0.868328 1 P px + 10 0.639828 1 P pz 13 0.577107 1 P pz + 9 -0.489404 1 P py 12 -0.441429 1 P py + 5 -0.247378 1 P px 7 -0.164412 1 P pz + + Vector 13 Occ=0.000000D+00 E= 4.592931D-01 + MO Center= -6.8D-16, -2.0D-15, -5.6D-16, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.151599 1 P py 12 1.038710 1 P py + 10 0.360272 1 P pz 8 0.345991 1 P px + 13 0.324955 1 P pz 11 0.312074 1 P px + 6 -0.295919 1 P py + + Vector 14 Occ=0.000000D+00 E= 9.853367D-01 + MO Center= 3.5D-16, -2.3D-16, 5.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.984922 1 P dzz 14 -0.594441 1 P dxx + 17 -0.390481 1 P dyy 18 0.204871 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 9.853367D-01 + MO Center= 4.1D-16, -1.6D-16, -3.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.095680 1 P dxz 18 -0.783451 1 P dyz + 17 0.546024 1 P dyy 14 -0.501067 1 P dxx + 15 0.288493 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 9.853367D-01 + MO Center= 1.1D-16, -5.3D-16, -1.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.860410 1 P dxz 17 -0.737801 1 P dyy + 14 0.626643 1 P dxx 18 -0.552816 1 P dyz + 15 0.235186 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 9.853367D-01 + MO Center= 7.1D-17, -3.8D-16, 1.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.628928 1 P dxy 16 -0.559837 1 P dxz + 18 -0.181940 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 9.853367D-01 + MO Center= -3.5D-16, -5.7D-16, -1.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.416165 1 P dyz 16 0.861553 1 P dxz + 15 0.453133 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.621151D+00 + MO Center= 8.4D-18, 9.9D-18, 8.5D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.893357 1 P s 14 2.588231 1 P dxx + 17 2.588231 1 P dyy 19 2.588231 1 P dzz + 2 0.620457 1 P s 1 0.200838 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 8 9 11 + overlap 1.000 1.000 0.882 0.902 0.797 0.999 0.868 0.668 0.715 0.742 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 13 12 10 14 16 18 17 15 19 + overlap 0.847 0.808 0.999 0.926 0.780 0.720 0.878 0.619 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7529 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.66E-4 2.69E-4 2.70E-4 4.50E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.52E-2 2.60E-2 2.65E-2 2.65E-2 2.65E-2 2.65E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.25 0.25 0.26 0.26 0.26 0.26 4.30E-2 0.0 0.0 0.0 +dft:xcrho 36 57 72 8.90E-2 9.35E-2 9.70E-2 9.29E-2 9.54E-2 9.82E-2 1.36E-3 0.0 0.0 0.0 +dft:tabcd 36 57 72 6.00E-2 6.17E-2 6.40E-2 5.93E-2 6.11E-2 6.34E-2 8.81E-4 0.0 0.0 0.0 +dft:ebf 36 57 72 2.10E-2 2.50E-2 3.00E-2 2.37E-2 2.39E-2 2.42E-2 3.37E-4 0.0 0.0 0.0 +dft:excf 36 57 72 3.30E-2 3.52E-2 3.70E-2 3.39E-2 3.51E-2 3.67E-2 5.10E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.36E-4 8.38E-4 8.40E-4 6.46E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.61E-5 4.89E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.18E-3 1.19E-3 1.20E-3 9.96E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.75E-3 3.00E-3 4.07E-3 4.07E-3 4.07E-3 6.79E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.25 0.26 0.26 0.26 0.26 0.26 4.32E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.75E-3 4.00E-3 2.60E-3 2.68E-3 2.71E-3 2.98E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.50E-3 6.00E-3 5.95E-3 5.97E-3 5.98E-3 5.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.29 0.29 0.29 0.30 0.30 0.30 0.30 0.0 0.0 0.0 +dft:total 1 1 1 0.30 0.30 0.30 0.31 0.31 0.31 0.31 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 7.56D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm05-2x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F T F F F 1.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M05-2X Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 13.6 + Time prior to 1st pass: 13.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.3047322313 -3.41D+02 1.82D-02 2.98D-02 13.6 + 4.17D-03 2.20D-03 + d= 0,ls=0.0,diis 2 -341.3275471324 -2.28D-02 4.22D-03 1.53D-03 13.7 + 4.39D-03 1.60D-03 + d= 0,ls=0.0,diis 3 -341.3293571586 -1.81D-03 1.78D-03 1.34D-04 13.7 + 2.01D-03 1.53D-04 + d= 0,ls=0.0,diis 4 -341.3295623168 -2.05D-04 1.62D-04 1.04D-06 13.7 + 2.75D-04 3.06D-06 + d= 0,ls=0.0,diis 5 -341.3295643250 -2.01D-06 2.04D-05 2.82D-08 13.8 + 1.20D-05 7.40D-09 + d= 0,ls=0.0,diis 6 -341.3295643405 -1.55D-08 2.51D-06 3.65D-10 13.8 + 1.40D-06 6.16D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.329564340512 + One electron energy = -471.685720224688 + Coulomb energy = 153.640004788236 + Exchange-Corr. energy = -23.283848904060 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999991120 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.001675D+01 + MO Center= -6.7D-19, 1.1D-18, -4.5D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996876 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.553782D+00 + MO Center= 4.7D-17, 9.3D-17, 8.4D-17, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.049424 1 P s 1 0.300397 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.469071D+00 + MO Center= 5.0D-17, -5.2D-17, -4.0D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.717921 1 P px 6 -0.692777 1 P py + + Vector 4 Occ=1.000000D+00 E=-5.469071D+00 + MO Center= -2.9D-17, -5.2D-18, -7.9D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.997440 1 P pz + + Vector 5 Occ=1.000000D+00 E=-5.469071D+00 + MO Center= -4.2D-17, -8.4D-17, 9.8D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.717633 1 P py 5 0.693422 1 P px + + Vector 6 Occ=1.000000D+00 E=-8.574385D-01 + MO Center= -5.2D-16, -3.4D-16, -3.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.609572 1 P s 4 -0.445976 1 P s + 2 0.350832 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.106653D-01 + MO Center= 2.6D-16, 3.2D-16, -3.4D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.549509 1 P py 8 0.428932 1 P px + 10 -0.402871 1 P pz 12 -0.219631 1 P py + 6 -0.187466 1 P py 11 -0.171438 1 P px + 13 0.161022 1 P pz + + Vector 8 Occ=1.000000D+00 E=-4.106653D-01 + MO Center= 9.7D-17, -3.1D-16, 3.8D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.598227 1 P px 10 0.533500 1 P pz + 11 -0.239103 1 P px 13 -0.213233 1 P pz + 5 -0.204086 1 P px 7 -0.182005 1 P pz + + Vector 9 Occ=1.000000D+00 E=-4.106653D-01 + MO Center= -1.1D-16, 3.1D-16, 1.1D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.583557 1 P py 10 0.448687 1 P pz + 8 -0.326174 1 P px 12 -0.233240 1 P py + 6 -0.199081 1 P py 13 -0.179334 1 P pz + 7 -0.153070 1 P pz + + Vector 10 Occ=0.000000D+00 E= 3.597985D-01 + MO Center= -9.3D-16, -5.8D-17, -1.7D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.043335 1 P pz 10 0.909374 1 P pz + 11 0.689254 1 P px 8 0.600756 1 P px + 7 -0.217270 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.597985D-01 + MO Center= 4.0D-16, -2.1D-16, 4.5D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.043496 1 P px 8 0.909515 1 P px + 13 -0.688859 1 P pz 10 -0.600412 1 P pz + 5 -0.217304 1 P px + + Vector 12 Occ=0.000000D+00 E= 3.597985D-01 + MO Center= -3.6D-17, -5.1D-15, 6.8D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.250193 1 P py 9 1.089672 1 P py + 6 -0.260347 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.923872D-01 + MO Center= 5.0D-16, 5.2D-15, 1.5D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.838305 1 P s 3 1.472104 1 P s + + Vector 14 Occ=0.000000D+00 E= 8.209667D-01 + MO Center= -6.8D-17, 2.3D-16, 6.8D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.900327 1 P dxx 17 -0.825003 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 8.209667D-01 + MO Center= -1.9D-16, 1.3D-16, 5.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.992553 1 P dzz 17 -0.563121 1 P dyy + 14 -0.429433 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 8.209667D-01 + MO Center= 1.2D-16, 3.7D-16, 2.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.260493 1 P dxy 18 -1.061026 1 P dyz + 16 0.529556 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 8.209667D-01 + MO Center= 4.3D-16, 1.9D-16, -4.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.618165 1 P dxz 18 0.565516 1 P dyz + 15 -0.200710 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.209667D-01 + MO Center= 2.5D-16, 2.5D-16, 1.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.240451 1 P dyz 15 1.169366 1 P dxy + 16 -0.295647 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.552725D+00 + MO Center= -5.9D-18, -8.8D-18, -4.8D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.895899 1 P s 14 2.589130 1 P dxx + 17 2.589130 1 P dyy 19 2.589130 1 P dzz + 2 0.625879 1 P s 1 0.201973 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.999334D+01 + MO Center= -4.5D-18, -9.6D-19, 1.9D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996955 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.530805D+00 + MO Center= -1.1D-17, -1.6D-17, -5.4D-17, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.049789 1 P s 1 0.300302 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.427711D+00 + MO Center= -3.2D-17, 4.7D-17, -3.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.659070 1 P px 6 0.649541 1 P py + 7 0.372901 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.427711D+00 + MO Center= -4.3D-17, 1.8D-17, 1.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.723445 1 P py 5 0.685240 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.427711D+00 + MO Center= -2.1D-17, 1.5D-18, -1.5D-19, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.924052 1 P pz 5 -0.302332 1 P px + 6 -0.223730 1 P py + + Vector 6 Occ=1.000000D+00 E=-6.131522D-01 + MO Center= 5.2D-16, 4.2D-16, 6.9D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.558891 1 P s 4 -0.538990 1 P s + 2 0.348110 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.167720D-02 + MO Center= -2.9D-16, -1.4D-16, 2.8D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.573568 1 P px 8 -0.407804 1 P px + 13 -0.309960 1 P pz 10 0.220380 1 P pz + 5 0.166688 1 P px + + Vector 8 Occ=0.000000D+00 E=-1.167720D-02 + MO Center= -5.4D-16, -1.2D-16, -1.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.581114 1 P pz 10 -0.413169 1 P pz + 11 0.305379 1 P px 8 -0.217123 1 P px + 7 0.168881 1 P pz + + Vector 9 Occ=0.000000D+00 E=-1.167720D-02 + MO Center= 9.8D-17, -5.3D-16, 4.4D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.649791 1 P py 9 -0.461998 1 P py + 6 0.188840 1 P py + + Vector 10 Occ=0.000000D+00 E= 4.076686D-01 + MO Center= 5.3D-15, 3.1D-15, 2.6D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.813166 1 P s 3 1.460672 1 P s + 14 -0.166570 1 P dxx 17 -0.166570 1 P dyy + 19 -0.166570 1 P dzz + + Vector 11 Occ=0.000000D+00 E= 4.330044D-01 + MO Center= 1.9D-16, 5.5D-17, -1.3D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.253604 1 P pz 13 1.095000 1 P pz + 7 -0.323367 1 P pz 8 -0.164367 1 P px + + Vector 12 Occ=0.000000D+00 E= 4.330044D-01 + MO Center= -2.5D-15, 1.7D-15, -2.0D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.085843 1 P px 11 0.948464 1 P px + 9 -0.658084 1 P py 12 -0.574824 1 P py + 5 -0.280093 1 P px 6 0.169753 1 P py + + Vector 13 Occ=0.000000D+00 E= 4.330044D-01 + MO Center= -2.5D-15, -4.6D-15, -7.8D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.079567 1 P py 12 0.942982 1 P py + 8 0.641146 1 P px 11 0.560029 1 P px + 6 -0.278474 1 P py 10 0.201510 1 P pz + 13 0.176015 1 P pz 5 -0.165383 1 P px + + Vector 14 Occ=0.000000D+00 E= 9.589343D-01 + MO Center= -2.7D-17, 5.7D-17, 3.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.148156 1 P dyz 15 0.880312 1 P dxy + 16 -0.739252 1 P dxz 19 0.325048 1 P dzz + 14 -0.266600 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 9.589343D-01 + MO Center= 6.8D-18, 2.5D-17, -1.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.824269 1 P dzz 17 0.771001 1 P dyy + 18 0.570908 1 P dyz 16 -0.265392 1 P dxz + 15 -0.224123 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 9.589343D-01 + MO Center= -6.9D-17, -3.9D-17, 7.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.346118 1 P dxy 14 0.537364 1 P dxx + 19 -0.424942 1 P dzz 18 -0.344222 1 P dyz + 16 0.324854 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 9.589343D-01 + MO Center= -1.9D-16, -2.4D-16, -1.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.023932 1 P dyz 14 0.647876 1 P dxx + 17 -0.537067 1 P dyy 15 -0.530599 1 P dxy + 16 0.478644 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 9.589343D-01 + MO Center= -8.8D-17, -5.3D-17, 1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.431238 1 P dxz 14 -0.466459 1 P dxx + 18 0.434598 1 P dyz 17 0.317902 1 P dyy + 15 0.285046 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.628575D+00 + MO Center= 2.0D-17, 1.7D-17, 1.5D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.903806 1 P s 14 2.588099 1 P dxx + 17 2.588099 1 P dyy 19 2.588099 1 P dzz + 2 0.625705 1 P s 1 0.202349 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 8 9 11 + overlap 1.000 1.000 0.996 0.932 0.935 0.999 0.764 0.885 0.748 0.720 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 13 10 17 15 16 18 14 19 + overlap 0.665 0.815 0.999 0.689 0.836 0.747 0.814 0.875 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7526 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.73E-4 2.76E-4 2.78E-4 4.63E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.52E-2 2.60E-2 2.63E-2 2.63E-2 2.63E-2 2.63E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.25 0.25 0.26 0.26 0.26 0.26 4.32E-2 0.0 0.0 0.0 +dft:xcrho 48 57 66 9.20E-2 9.50E-2 9.90E-2 9.31E-2 9.57E-2 9.91E-2 1.50E-3 0.0 0.0 0.0 +dft:tabcd 48 57 66 5.40E-2 6.15E-2 6.60E-2 5.83E-2 6.02E-2 6.29E-2 9.53E-4 0.0 0.0 0.0 +dft:ebf 48 57 66 2.40E-2 2.55E-2 2.70E-2 2.33E-2 2.39E-2 2.49E-2 3.77E-4 0.0 0.0 0.0 +dft:excf 48 57 66 2.90E-2 3.30E-2 3.70E-2 3.36E-2 3.51E-2 3.60E-2 5.45E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.35E-4 8.37E-4 8.38E-4 6.44E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.34E-5 4.55E-5 4.77E-5 7.95E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.19E-3 1.19E-3 1.19E-3 9.90E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.75E-3 5.00E-3 4.07E-3 4.07E-3 4.07E-3 6.79E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.25 0.26 0.26 0.26 0.26 0.26 4.33E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.50E-3 4.00E-3 2.56E-3 2.65E-3 2.68E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 5.00E-3 6.04E-3 6.05E-3 6.06E-3 6.06E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.29 0.29 0.30 0.30 0.30 0.30 0.30 0.0 0.0 0.0 +dft:total 1 1 1 0.30 0.30 0.30 0.31 0.31 0.31 0.31 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.13D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm06 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F T F F F 1.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M06 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 13.9 + Time prior to 1st pass: 13.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.3265926089 -3.41D+02 1.92D-02 3.25D-02 13.9 + 8.15D-03 6.52D-03 + d= 0,ls=0.0,diis 2 -341.3488843095 -2.23D-02 2.51D-03 7.10D-04 14.0 + 3.93D-03 1.56D-03 + d= 0,ls=0.0,diis 3 -341.3498546282 -9.70D-04 1.23D-03 6.24D-05 14.0 + 1.89D-03 1.46D-04 + d= 0,ls=0.0,diis 4 -341.3500203399 -1.66D-04 1.94D-04 1.61D-06 14.1 + 3.09D-04 3.15D-06 + d= 0,ls=0.0,diis 5 -341.3500235732 -3.23D-06 2.26D-05 3.60D-08 14.1 + 2.47D-05 2.34D-08 + d= 0,ls=0.0,diis 6 -341.3500235989 -2.57D-08 2.95D-06 5.85D-10 14.2 + 2.17D-07 1.79D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.350023598872 + One electron energy = -471.704409406926 + Coulomb energy = 153.661916495932 + Exchange-Corr. energy = -23.307530687878 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990498 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.999951D+01 + MO Center= -2.2D-18, 6.1D-18, -1.1D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997053 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.545786D+00 + MO Center= -2.4D-17, 1.2D-16, -8.3D-17, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051695 1 P s 1 0.300774 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.445756D+00 + MO Center= -4.4D-20, -9.2D-17, 3.8D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.740781 1 P py 7 -0.489204 1 P pz + 5 0.458170 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.445756D+00 + MO Center= 4.6D-17, -5.0D-17, 1.8D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.795262 1 P px 6 -0.587145 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.445756D+00 + MO Center= 1.7D-17, -3.4D-17, 9.8D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.858988 1 P pz 5 0.394506 1 P px + 6 0.323266 1 P py + + Vector 6 Occ=1.000000D+00 E=-8.400150D-01 + MO Center= 2.8D-16, 2.0D-16, 3.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.590751 1 P s 4 -0.437819 1 P s + 2 0.344662 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.002955D-01 + MO Center= 1.8D-16, -2.1D-16, 8.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.628832 1 P py 8 -0.465452 1 P px + 12 -0.262305 1 P py 6 -0.213736 1 P py + 11 0.194154 1 P px 5 0.158204 1 P px + + Vector 8 Occ=1.000000D+00 E=-4.002955D-01 + MO Center= -6.6D-17, -1.0D-16, -2.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.472326 1 P px 9 0.455411 1 P py + 10 0.450946 1 P pz 11 -0.197021 1 P px + 12 -0.189966 1 P py 13 -0.188103 1 P pz + 5 -0.160540 1 P px 6 -0.154791 1 P py + 7 -0.153273 1 P pz + + Vector 9 Occ=1.000000D+00 E=-4.002955D-01 + MO Center= 5.3D-18, 6.7D-17, 1.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.639314 1 P pz 8 -0.440575 1 P px + 13 -0.266677 1 P pz 7 -0.217299 1 P pz + 11 0.183777 1 P px 9 -0.176108 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.128544D-01 + MO Center= 1.7D-15, 7.6D-17, 8.3D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.129672 1 P px 8 0.992726 1 P px + 13 0.515307 1 P pz 10 0.452838 1 P pz + 5 -0.236657 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.128544D-01 + MO Center= 7.4D-17, 7.9D-16, -4.2D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.992793 1 P py 9 0.872440 1 P py + 13 -0.723336 1 P pz 10 -0.635648 1 P pz + 11 0.220138 1 P px 6 -0.207982 1 P py + 8 0.193452 1 P px 7 0.151533 1 P pz + + Vector 12 Occ=0.000000D+00 E= 3.128544D-01 + MO Center= -8.4D-16, 9.9D-16, 1.5D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.876675 1 P pz 10 0.770398 1 P pz + 12 0.745696 1 P py 9 0.655297 1 P py + 11 -0.482384 1 P px 8 -0.423906 1 P px + 7 -0.183656 1 P pz 6 -0.156217 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.934984D-01 + MO Center= -1.2D-15, -2.2D-15, -1.7D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.840251 1 P s 3 1.467326 1 P s + + Vector 14 Occ=0.000000D+00 E= 8.001925D-01 + MO Center= 2.0D-16, -1.7D-16, 4.0D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.882616 1 P dyy 14 0.844398 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 8.001925D-01 + MO Center= -7.3D-17, -8.6D-17, -3.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.998281 1 P dzz 14 -0.530828 1 P dxx + 17 -0.467453 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 8.001925D-01 + MO Center= 5.3D-16, 3.8D-16, -8.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.624743 1 P dxz 15 -0.470240 1 P dxy + 18 0.354424 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.001925D-01 + MO Center= 1.7D-16, 3.9D-16, 1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.611172 1 P dxy 16 0.537332 1 P dxz + 18 -0.333759 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 8.001925D-01 + MO Center= -6.9D-17, 6.0D-17, -2.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.661016 1 P dyz 15 0.424864 1 P dxy + 16 -0.242195 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.468032D+00 + MO Center= -5.2D-18, -2.6D-18, -1.0D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.898785 1 P s 14 2.588925 1 P dxx + 17 2.588925 1 P dyy 19 2.588925 1 P dzz + 2 0.625781 1 P s 1 0.201674 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.997814D+01 + MO Center= 7.0D-19, -6.2D-19, -2.0D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997133 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.528731D+00 + MO Center= -3.4D-17, 2.4D-17, 8.1D-17, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050524 1 P s 1 0.300149 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.410788D+00 + MO Center= 3.4D-18, -2.7D-18, 6.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.943488 1 P py 7 -0.316590 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.410788D+00 + MO Center= -2.5D-17, -5.5D-17, -3.0D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.741419 1 P pz 5 0.599671 1 P px + 6 0.293226 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.410788D+00 + MO Center= 3.7D-17, -3.7D-17, -3.0D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.794226 1 P px 7 -0.587671 1 P pz + + Vector 6 Occ=1.000000D+00 E=-6.100424D-01 + MO Center= -8.5D-16, -6.8D-16, -8.5D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.621670 1 P s 4 -0.511650 1 P s + 2 0.351529 1 P s + + Vector 7 Occ=0.000000D+00 E=-5.749638D-03 + MO Center= 1.2D-15, 6.0D-16, 2.2D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.549490 1 P px 8 -0.470848 1 P px + 12 0.248727 1 P py 9 -0.213129 1 P py + 5 0.184812 1 P px + + Vector 8 Occ=0.000000D+00 E=-5.749638D-03 + MO Center= -8.7D-17, 1.9D-17, 7.2D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.603046 1 P pz 10 -0.516739 1 P pz + 7 0.202825 1 P pz + + Vector 9 Occ=0.000000D+00 E=-5.749638D-03 + MO Center= 1.2D-16, 1.8D-16, -1.8D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.556395 1 P py 9 -0.476765 1 P py + 11 -0.249889 1 P px 8 0.214125 1 P px + 6 0.187135 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.845886D-01 + MO Center= -3.8D-15, -3.0D-15, -5.0D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.820823 1 P s 3 1.402059 1 P s + 14 -0.188482 1 P dxx 17 -0.188482 1 P dyy + 19 -0.188482 1 P dzz + + Vector 11 Occ=0.000000D+00 E= 4.359688D-01 + MO Center= 9.0D-16, -1.5D-15, 3.3D-15, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.087662 1 P pz 13 0.990152 1 P pz + 9 -0.527957 1 P py 12 -0.480625 1 P py + 8 0.318457 1 P px 11 0.289907 1 P px + 7 -0.278086 1 P pz + + Vector 12 Occ=0.000000D+00 E= 4.359688D-01 + MO Center= -1.1D-15, 2.4D-15, 1.4D-15, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.953269 1 P py 12 0.867807 1 P py + 10 0.616191 1 P pz 13 0.560949 1 P pz + 8 -0.524164 1 P px 11 -0.477172 1 P px + 6 -0.243725 1 P py 7 -0.157543 1 P pz + + Vector 13 Occ=0.000000D+00 E= 4.359688D-01 + MO Center= 3.9D-15, 2.3D-15, -7.5D-17, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.089495 1 P px 11 0.991820 1 P px + 9 0.612945 1 P py 12 0.557994 1 P py + 5 -0.278554 1 P px 6 -0.156713 1 P py + + Vector 14 Occ=0.000000D+00 E= 9.207761D-01 + MO Center= -3.7D-16, -1.2D-17, -3.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.569701 1 P dxy 16 0.712552 1 P dxz + 18 0.165131 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 9.207761D-01 + MO Center= 9.1D-17, -4.1D-16, 9.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.991451 1 P dzz 17 -0.603101 1 P dyy + 14 -0.388350 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 9.207761D-01 + MO Center= -1.0D-16, -4.7D-16, -4.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.919821 1 P dxx 17 -0.793042 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 9.207761D-01 + MO Center= 9.9D-17, 6.8D-17, -1.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.545764 1 P dxz 15 -0.731139 1 P dxy + 18 0.265699 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 9.207761D-01 + MO Center= 5.1D-17, -3.8D-16, 2.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.699898 1 P dyz 16 -0.304214 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.467843D+00 + MO Center= 2.5D-17, 2.2D-17, 2.7D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.911691 1 P s 14 2.586548 1 P dxx + 17 2.586548 1 P dyy 19 2.586548 1 P dzz + 2 0.623526 1 P s 1 0.202180 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 7 8 13 + overlap 1.000 1.000 0.825 0.800 0.971 0.999 0.938 0.830 0.860 0.809 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 10 16 15 17 14 18 19 + overlap 0.774 0.938 0.999 0.982 0.984 0.986 0.952 0.959 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7519 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.69E-4 2.71E-4 2.72E-4 4.53E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.62E-2 2.70E-2 2.62E-2 2.63E-2 2.63E-2 2.63E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.29 0.30 0.30 0.30 0.30 0.30 5.02E-2 0.0 0.0 0.0 +dft:xcrho 36 57 78 9.30E-2 9.45E-2 9.70E-2 9.49E-2 9.58E-2 9.66E-2 1.24E-3 0.0 0.0 0.0 +dft:tabcd 36 57 78 5.60E-2 6.10E-2 6.40E-2 5.78E-2 5.99E-2 6.20E-2 7.95E-4 0.0 0.0 0.0 +dft:ebf 36 57 78 2.30E-2 2.45E-2 2.50E-2 2.31E-2 2.39E-2 2.49E-2 3.19E-4 0.0 0.0 0.0 +dft:excf 36 57 78 7.50E-2 7.75E-2 8.00E-2 7.56E-2 7.82E-2 8.14E-2 1.04E-3 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 7.50E-4 1.00E-3 8.53E-4 8.55E-4 8.56E-4 6.59E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.72E-5 4.87E-5 5.03E-5 8.38E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.17E-3 1.17E-3 1.17E-3 9.77E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 4.07E-3 4.07E-3 4.07E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.29 0.30 0.30 0.30 0.30 0.30 5.03E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.00E-3 3.00E-3 2.57E-3 2.65E-3 2.68E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.50E-3 6.00E-3 5.91E-3 5.92E-3 5.93E-3 5.93E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.33 0.34 0.34 0.34 0.34 0.34 0.34 0.0 0.0 0.0 +dft:total 1 1 1 0.34 0.34 0.34 0.35 0.35 0.35 0.35 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.13D-04s + + + Task times cpu: 0.3s wall: 0.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm06-L uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F T F F F 1.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M06-L Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 14.2 + Time prior to 1st pass: 14.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.3001939895 -3.41D+02 1.88D-02 3.23D-02 14.3 + 8.04D-03 7.52D-03 + d= 0,ls=0.0,diis 2 -341.3236800067 -2.35D-02 3.31D-03 9.59D-04 14.3 + 3.93D-03 1.39D-03 + d= 0,ls=0.0,diis 3 -341.3249215205 -1.24D-03 1.23D-03 7.85D-05 14.4 + 1.49D-03 1.00D-04 + d= 0,ls=0.0,diis 4 -341.3250352668 -1.14D-04 2.24D-04 1.68D-06 14.4 + 4.13D-04 5.81D-06 + d= 0,ls=0.0,diis 5 -341.3250389865 -3.72D-06 1.08D-05 1.04D-08 14.5 + 1.07D-05 5.77D-09 + d= 0,ls=0.0,diis 6 -341.3250389935 -7.02D-09 2.24D-06 3.41D-10 14.5 + 1.20D-06 4.20D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.325038993536 + One electron energy = -471.684054644561 + Coulomb energy = 153.638519364980 + Exchange-Corr. energy = -23.279503713955 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990848 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.999196D+01 + MO Center= -1.9D-18, 1.6D-18, -3.1D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997038 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.543609D+00 + MO Center= 5.7D-17, -6.1D-17, 5.4D-17, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050592 1 P s 1 0.300427 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.447286D+00 + MO Center= -5.4D-17, -2.6D-17, 1.1D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.944194 1 P px 7 -0.306976 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.447286D+00 + MO Center= 2.7D-17, 2.0D-17, -5.4D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.937293 1 P py 7 -0.344556 1 P pz + + Vector 5 Occ=1.000000D+00 E=-5.447286D+00 + MO Center= -8.8D-17, 1.1D-17, 6.9D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.885614 1 P pz 6 0.327443 1 P py + 5 0.325168 1 P px + + Vector 6 Occ=1.000000D+00 E=-8.492783D-01 + MO Center= 1.5D-16, 3.6D-16, 8.5D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.566519 1 P s 4 -0.443682 1 P s + 2 0.344036 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.082345D-01 + MO Center= 4.9D-16, 4.7D-17, -2.5D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.590842 1 P pz 8 -0.529086 1 P px + 13 -0.240611 1 P pz 11 0.215462 1 P px + 7 -0.201052 1 P pz 5 0.180037 1 P px + + Vector 8 Occ=1.000000D+00 E=-4.082345D-01 + MO Center= -2.9D-16, 1.3D-16, -1.1D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.594989 1 P px 10 0.536307 1 P pz + 11 -0.242300 1 P px 13 -0.218403 1 P pz + 5 -0.202463 1 P px 7 -0.182494 1 P pz + + Vector 9 Occ=1.000000D+00 E=-4.082345D-01 + MO Center= 1.5D-16, -8.1D-16, 5.1D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.792903 1 P py 12 -0.322897 1 P py + 6 -0.269809 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.427980D-01 + MO Center= -2.3D-17, 1.6D-16, 2.7D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.246223 1 P pz 10 1.090100 1 P pz + 7 -0.260034 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.427980D-01 + MO Center= 1.6D-15, 1.3D-15, -1.1D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.915909 1 P py 11 0.848055 1 P px + 9 0.801167 1 P py 8 0.741813 1 P px + 6 -0.191112 1 P py 5 -0.176953 1 P px + + Vector 12 Occ=0.000000D+00 E= 3.427980D-01 + MO Center= -3.9D-16, 3.3D-16, 9.0D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.917459 1 P px 12 -0.845219 1 P py + 8 0.802522 1 P px 9 -0.739332 1 P py + 5 -0.191435 1 P px 6 0.176361 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.857764D-01 + MO Center= -1.0D-15, -2.2D-15, -2.5D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.838825 1 P s 3 1.424263 1 P s + 14 -0.168623 1 P dxx 17 -0.168623 1 P dyy + 19 -0.168623 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 7.968664D-01 + MO Center= -2.0D-16, -1.2D-17, -1.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.985439 1 P dyy 14 -0.603945 1 P dxx + 19 -0.381494 1 P dzz 16 -0.178356 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 7.968664D-01 + MO Center= -1.2D-16, -2.7D-17, 6.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.923941 1 P dzz 14 -0.791772 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 7.968664D-01 + MO Center= 2.3D-16, 3.0D-16, -2.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.635168 1 P dxy 18 -0.522950 1 P dyz + 16 0.226815 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 7.968664D-01 + MO Center= 1.7D-16, -3.1D-17, -4.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.175596 1 P dyz 16 1.139663 1 P dxz + 15 -0.537433 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.968664D-01 + MO Center= 9.3D-17, 7.9D-17, -2.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.270657 1 P dxz 18 1.157077 1 P dyz + 15 0.192475 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.496301D+00 + MO Center= -2.2D-18, 8.9D-18, 2.8D-18, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.911822 1 P s 14 2.587631 1 P dxx + 17 2.587631 1 P dyy 19 2.587631 1 P dzz + 2 0.628140 1 P s 1 0.202816 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.996935D+01 + MO Center= -1.7D-19, 1.0D-18, 2.0D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997122 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.522685D+00 + MO Center= 2.8D-17, 3.4D-17, 1.8D-17, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.049999 1 P s 1 0.299988 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.408592D+00 + MO Center= -5.7D-17, -5.5D-17, -6.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.683682 1 P pz 6 -0.600172 1 P py + 5 -0.408609 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.408592D+00 + MO Center= 1.4D-17, 3.0D-17, -2.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.699240 1 P py 5 0.680204 1 P px + 7 -0.207300 1 P pz + + Vector 5 Occ=1.000000D+00 E=-5.408592D+00 + MO Center= -4.7D-17, 2.2D-17, 8.7D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.695841 1 P pz 5 0.604110 1 P px + 6 0.381372 1 P py + + Vector 6 Occ=1.000000D+00 E=-6.121197D-01 + MO Center= -5.1D-16, -2.6D-16, -3.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.615543 1 P s 4 -0.522309 1 P s + 2 0.352837 1 P s + + Vector 7 Occ=0.000000D+00 E=-2.147314D-03 + MO Center= 5.2D-17, 1.8D-16, -4.2D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.471520 1 P px 13 -0.407818 1 P pz + 8 -0.379618 1 P px 10 0.328332 1 P pz + 5 0.151402 1 P px + + Vector 8 Occ=0.000000D+00 E=-2.147314D-03 + MO Center= 8.4D-17, -2.0D-16, 1.2D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.499691 1 P py 9 -0.402298 1 P py + 11 -0.283200 1 P px 13 -0.250410 1 P pz + 8 0.228002 1 P px 10 0.201603 1 P pz + 6 0.160447 1 P py + + Vector 9 Occ=0.000000D+00 E=-2.147314D-03 + MO Center= 2.8D-16, 4.5D-16, 5.8D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.404447 1 P pz 12 0.372767 1 P py + 10 -0.325618 1 P pz 9 -0.300112 1 P py + 11 0.300109 1 P px 8 -0.241616 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.933848D-01 + MO Center= -1.1D-15, -8.9D-16, -7.4D-16, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.818066 1 P s 3 1.479666 1 P s + 14 -0.155959 1 P dxx 17 -0.155959 1 P dyy + 19 -0.155959 1 P dzz + + Vector 11 Occ=0.000000D+00 E= 4.581427D-01 + MO Center= 4.4D-16, -3.5D-16, -1.7D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.142082 1 P px 11 1.025323 1 P px + 10 -0.496507 1 P pz 13 -0.445747 1 P pz + 5 -0.293542 1 P px 9 -0.176227 1 P py + 12 -0.158211 1 P py + + Vector 12 Occ=0.000000D+00 E= 4.581427D-01 + MO Center= 5.0D-16, 2.1D-16, 7.7D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.115420 1 P pz 13 1.001387 1 P pz + 8 0.523776 1 P px 11 0.470228 1 P px + 7 -0.286689 1 P pz 9 0.251841 1 P py + 12 0.226094 1 P py + + Vector 13 Occ=0.000000D+00 E= 4.581427D-01 + MO Center= 1.3D-17, 6.2D-16, -1.8D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.219609 1 P py 12 1.094924 1 P py + 6 -0.313468 1 P py 10 -0.302069 1 P pz + 13 -0.271188 1 P pz + + Vector 14 Occ=0.000000D+00 E= 9.452616D-01 + MO Center= -2.7D-16, 3.9D-16, -1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.840400 1 P dxx 17 -0.787839 1 P dyy + 15 -0.495367 1 P dxy 16 0.298200 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 9.452616D-01 + MO Center= 2.1D-16, -2.6D-16, -2.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.956364 1 P dzz 17 -0.602338 1 P dyy + 15 0.396485 1 P dxy 14 -0.354026 1 P dxx + 16 -0.164981 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 9.452616D-01 + MO Center= -1.4D-16, 3.5D-16, 4.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.611096 1 P dxy 14 0.347219 1 P dxx + 19 -0.251961 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 9.452616D-01 + MO Center= 9.2D-17, 8.0D-17, 1.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.433336 1 P dxz 18 0.896316 1 P dyz + 14 -0.214728 1 P dxx + + Vector 18 Occ=0.000000D+00 E= 9.452616D-01 + MO Center= -2.4D-17, 4.7D-17, -7.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.474169 1 P dyz 16 -0.904686 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.595327D+00 + MO Center= 1.9D-17, 1.3D-17, 2.4D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.893420 1 P s 14 2.588699 1 P dxx + 17 2.588699 1 P dyy 19 2.588699 1 P dzz + 2 0.622770 1 P s 1 0.201185 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 9 8 12 + overlap 1.000 1.000 0.784 0.799 0.941 0.999 0.932 0.750 0.750 0.866 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 13 11 10 14 15 16 18 17 19 + overlap 0.729 0.716 0.999 0.860 0.835 0.871 0.918 0.964 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7522 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 9.99D-08 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.66E-4 2.70E-4 2.72E-4 4.53E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.50E-2 2.60E-2 2.63E-2 2.63E-2 2.63E-2 2.63E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.29 0.30 0.30 0.30 0.30 0.30 5.05E-2 0.0 0.0 0.0 +dft:xcrho 42 57 78 9.20E-2 9.67E-2 0.10 9.43E-2 9.60E-2 9.75E-2 1.25E-3 0.0 0.0 0.0 +dft:tabcd 42 57 78 5.80E-2 5.92E-2 6.00E-2 5.70E-2 5.98E-2 6.27E-2 8.04E-4 0.0 0.0 0.0 +dft:ebf 42 57 78 2.10E-2 2.30E-2 2.50E-2 2.30E-2 2.38E-2 2.50E-2 3.21E-4 0.0 0.0 0.0 +dft:excf 42 57 78 7.00E-2 7.75E-2 8.20E-2 7.47E-2 7.84E-2 8.16E-2 1.05E-3 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.51E-4 8.52E-4 8.52E-4 6.55E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.43E-5 4.63E-5 4.91E-5 8.19E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.19E-3 1.19E-3 1.19E-3 9.93E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 4.05E-3 4.06E-3 4.06E-3 6.76E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.30 0.30 0.30 0.30 0.30 0.30 5.06E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.75E-3 2.00E-3 2.55E-3 2.64E-3 2.67E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.00E-3 6.00E-3 5.94E-3 5.95E-3 5.96E-3 5.96E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.33 0.34 0.34 0.35 0.35 0.35 0.35 0.0 0.0 0.0 +dft:total 1 1 1 0.34 0.34 0.35 0.35 0.35 0.35 0.35 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 3.78D-05s + + + Task times cpu: 0.3s wall: 0.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm06-2x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F T F F F 1.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M06-2X Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 14.6 + Time prior to 1st pass: 14.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2781107212 -3.41D+02 1.83D-02 2.95D-02 14.6 + 2.93D-03 1.10D-03 + d= 0,ls=0.0,diis 2 -341.2998938133 -2.18D-02 3.52D-03 1.11D-03 14.7 + 4.47D-03 1.71D-03 + d= 0,ls=0.0,diis 3 -341.3015100964 -1.62D-03 1.90D-03 1.34D-04 14.7 + 2.36D-03 1.95D-04 + d= 0,ls=0.0,diis 4 -341.3017710844 -2.61D-04 2.02D-04 1.67D-06 14.8 + 3.25D-04 4.02D-06 + d= 0,ls=0.0,diis 5 -341.3017745266 -3.44D-06 3.15D-05 6.21D-08 14.8 + 2.37D-05 2.02D-08 + d= 0,ls=0.0,diis 6 -341.3017745677 -4.11D-08 2.55D-06 3.88D-10 14.9 + 8.22D-07 7.37D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.301774567677 + One electron energy = -471.688820757859 + Coulomb energy = 153.645198903796 + Exchange-Corr. energy = -23.258152713615 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990955 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.000921D+01 + MO Center= 4.1D-19, 4.4D-19, -3.9D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996954 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.551603D+00 + MO Center= 2.8D-17, 1.1D-16, 5.2D-17, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050381 1 P s 1 0.300549 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.459274D+00 + MO Center= 3.5D-17, -3.9D-17, -2.7D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.771227 1 P pz 6 0.506765 1 P py + 5 -0.381499 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.459274D+00 + MO Center= -9.8D-17, -3.9D-17, -1.9D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.762586 1 P py 5 0.613669 1 P px + 7 -0.197526 1 P pz + + Vector 5 Occ=1.000000D+00 E=-5.459274D+00 + MO Center= 7.6D-19, -9.8D-18, 3.8D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.689211 1 P px 7 0.602773 1 P pz + 6 -0.398492 1 P py + + Vector 6 Occ=1.000000D+00 E=-8.456400D-01 + MO Center= 6.6D-16, 4.6D-16, 6.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.608265 1 P s 4 -0.443111 1 P s + 2 0.348527 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.038745D-01 + MO Center= 2.6D-16, 9.5D-17, 2.4D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.627465 1 P pz 9 -0.480346 1 P py + 13 -0.253683 1 P pz 7 -0.213458 1 P pz + 12 0.194203 1 P py 6 0.163409 1 P py + + Vector 8 Occ=1.000000D+00 E=-4.038745D-01 + MO Center= 2.7D-17, 3.1D-16, 1.9D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.679163 1 P px 9 -0.399655 1 P py + 11 -0.274585 1 P px 5 -0.231045 1 P px + 12 0.161580 1 P py 10 -0.153029 1 P pz + + Vector 9 Occ=1.000000D+00 E=-4.038745D-01 + MO Center= -1.9D-16, -4.9D-16, -4.5D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.503932 1 P py 10 0.476734 1 P pz + 8 0.403958 1 P px 12 -0.203739 1 P py + 13 -0.192743 1 P pz 6 -0.171433 1 P py + 11 -0.163319 1 P px 7 -0.162180 1 P pz + + Vector 10 Occ=0.000000D+00 E= 3.569346D-01 + MO Center= 1.4D-16, 1.6D-15, -1.0D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.080856 1 P py 9 0.944142 1 P py + 13 -0.627709 1 P pz 10 -0.548312 1 P pz + 6 -0.225247 1 P py + + Vector 11 Occ=0.000000D+00 E= 3.569346D-01 + MO Center= 6.5D-15, 4.0D-15, 7.0D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.834795 1 P pz 11 0.794653 1 P px + 10 0.729204 1 P pz 8 0.694140 1 P px + 12 0.483648 1 P py 9 0.422473 1 P py + 7 -0.173969 1 P pz 5 -0.165603 1 P px + + Vector 12 Occ=0.000000D+00 E= 3.569346D-01 + MO Center= -8.8D-16, 3.9D-16, 1.0D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.964777 1 P px 8 0.842746 1 P px + 13 -0.686564 1 P pz 10 -0.599723 1 P pz + 12 -0.400132 1 P py 9 -0.349521 1 P py + 5 -0.201056 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.845437D-01 + MO Center= -5.6D-15, -5.9D-15, -6.6D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.838992 1 P s 3 1.463442 1 P s + 14 -0.151368 1 P dxx 17 -0.151368 1 P dyy + 19 -0.151368 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.053016D-01 + MO Center= -6.0D-17, -1.6D-16, -2.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.993043 1 P dyy 14 -0.576363 1 P dxx + 19 -0.416680 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 8.053016D-01 + MO Center= -8.9D-17, 5.1D-18, 4.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.816627 1 P dzz 14 -0.736631 1 P dxx + 18 -0.563567 1 P dyz 16 0.498527 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 8.053016D-01 + MO Center= 1.2D-16, -8.4D-17, -8.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.425890 1 P dxz 18 -0.660102 1 P dyz + 19 -0.361751 1 P dzz 14 0.322232 1 P dxx + 15 -0.242047 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 8.053016D-01 + MO Center= -2.6D-16, 3.0D-16, -8.9D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.668969 1 P dxy 18 -0.405620 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 8.053016D-01 + MO Center= -2.8D-16, -3.8D-16, -2.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.442726 1 P dyz 16 0.846677 1 P dxz + 15 0.374062 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.484668D+00 + MO Center= -2.4D-18, 4.9D-18, -1.4D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.898117 1 P s 14 2.588913 1 P dxx + 17 2.588913 1 P dyy 19 2.588913 1 P dzz + 2 0.625738 1 P s 1 0.201907 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.998664D+01 + MO Center= -8.1D-20, -8.0D-20, 1.2D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997029 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.532768D+00 + MO Center= -5.1D-17, -5.4D-17, -5.2D-17, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050631 1 P s 1 0.300425 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.420707D+00 + MO Center= 4.6D-17, 7.8D-17, -2.3D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.776715 1 P px 6 0.610555 1 P py + + Vector 4 Occ=1.000000D+00 E=-5.420707D+00 + MO Center= -4.2D-17, 1.1D-17, -3.0D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.670153 1 P pz 5 -0.527938 1 P px + 6 0.517614 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.420707D+00 + MO Center= 4.8D-17, -2.8D-17, 1.4D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.725918 1 P pz 6 -0.595858 1 P py + 5 0.337260 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.998106D-01 + MO Center= -1.5D-15, -1.3D-15, -1.2D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.541368 1 P s 4 -0.531583 1 P s + 2 0.344989 1 P s + + Vector 7 Occ=0.000000D+00 E=-2.021017D-02 + MO Center= 2.6D-15, 1.4D-15, 2.1D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.522511 1 P px 13 0.414042 1 P pz + 12 0.294988 1 P py 8 -0.276032 1 P px + 10 -0.218730 1 P pz 9 -0.155837 1 P py + + Vector 8 Occ=0.000000D+00 E=-2.021017D-02 + MO Center= -4.6D-16, 5.9D-16, 4.2D-16, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.577639 1 P py 11 -0.426370 1 P px + 9 -0.305156 1 P py 8 0.225243 1 P px + + Vector 9 Occ=0.000000D+00 E=-2.021017D-02 + MO Center= -3.2D-17, 3.1D-17, -1.7D-16, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.586539 1 P pz 12 -0.332838 1 P py + 10 -0.309857 1 P pz 11 -0.276871 1 P px + 9 0.175832 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.799631D-01 + MO Center= 1.9D-14, -2.7D-15, -1.7D-15, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.282126 1 P px 11 1.051833 1 P px + 5 -0.334787 1 P px 9 -0.177350 1 P py + + Vector 11 Occ=0.000000D+00 E= 3.799631D-01 + MO Center= 1.8D-14, 1.1D-13, 3.3D-14, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.228555 1 P py 12 1.007884 1 P py + 10 0.371048 1 P pz 6 -0.320799 1 P py + 13 0.304401 1 P pz 8 0.202691 1 P px + 11 0.166284 1 P px + + Vector 12 Occ=0.000000D+00 E= 3.799631D-01 + MO Center= 1.3D-15, -8.7D-15, 2.9D-14, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.240010 1 P pz 13 1.017281 1 P pz + 9 -0.383807 1 P py 7 -0.323790 1 P pz + 12 -0.314868 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.812992D-01 + MO Center= -4.0D-14, -9.9D-14, -6.1D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.815018 1 P s 3 1.374910 1 P s + 14 -0.203055 1 P dxx 17 -0.203055 1 P dyy + 19 -0.203055 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.470801D-01 + MO Center= 1.9D-17, 4.2D-16, -1.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.980185 1 P dyy 19 -0.641724 1 P dzz + 14 -0.338461 1 P dxx 15 -0.151262 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 9.470801D-01 + MO Center= 3.6D-16, -7.3D-17, -4.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.931670 1 P dxx 19 -0.763981 1 P dzz + 17 -0.167688 1 P dyy 15 0.155292 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 9.470801D-01 + MO Center= 2.7D-16, -2.0D-16, -1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.488246 1 P dxy 16 0.864080 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 9.470801D-01 + MO Center= -7.6D-18, -4.2D-17, -2.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.724410 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 9.470801D-01 + MO Center= 1.9D-16, 6.5D-17, -1.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.494874 1 P dxz 15 -0.858713 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.564217D+00 + MO Center= -3.1D-17, -7.3D-18, -1.9D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.925904 1 P s 14 2.585444 1 P dxx + 17 2.585444 1 P dyy 19 2.585444 1 P dzz + 2 0.626942 1 P s 1 0.203436 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 9 8 7 12 + overlap 1.000 1.000 0.984 0.918 0.911 0.999 0.912 0.868 0.896 0.691 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 10 13 14 15 18 16 17 19 + overlap 0.617 0.803 0.999 0.962 0.831 0.802 0.828 0.848 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7523 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.69E-4 2.72E-4 2.74E-4 4.57E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.62E-2 2.70E-2 2.64E-2 2.64E-2 2.64E-2 2.64E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.30 0.31 0.31 0.31 0.31 0.31 5.23E-2 0.0 0.0 0.0 +dft:xcrho 42 57 78 9.10E-2 9.55E-2 0.10 9.28E-2 9.87E-2 0.11 1.38E-3 0.0 0.0 0.0 +dft:tabcd 42 57 78 5.60E-2 5.97E-2 6.30E-2 5.65E-2 5.97E-2 6.32E-2 8.11E-4 0.0 0.0 0.0 +dft:ebf 42 57 78 2.20E-2 2.37E-2 2.70E-2 2.26E-2 2.37E-2 2.48E-2 3.18E-4 0.0 0.0 0.0 +dft:excf 42 57 78 7.50E-2 7.80E-2 8.00E-2 7.70E-2 7.88E-2 8.09E-2 1.04E-3 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.38E-4 8.39E-4 8.40E-4 6.46E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.79E-5 5.03E-5 8.38E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.00E-3 3.00E-3 1.20E-3 1.20E-3 1.20E-3 1.00E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 4.06E-3 4.06E-3 4.07E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.30 0.31 0.31 0.31 0.31 0.31 5.24E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 3.50E-3 4.00E-3 2.56E-3 2.65E-3 2.68E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.50E-3 6.00E-3 5.94E-3 5.96E-3 5.96E-3 5.96E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.34 0.35 0.35 0.36 0.36 0.36 0.36 0.0 0.0 0.0 +dft:total 1 1 1 0.34 0.35 0.36 0.37 0.37 0.37 0.37 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.13D-04s + + + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm06-hf uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F T F F F 1.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M06-HF Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 14.9 + Time prior to 1st pass: 14.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.3054658611 -3.41D+02 1.92D-02 3.36D-02 15.0 + 1.35D-03 1.35D-03 + d= 0,ls=0.0,diis 2 -341.3296199543 -2.42D-02 4.36D-03 1.73D-03 15.0 + 4.81D-03 2.15D-03 + d= 0,ls=0.0,diis 3 -341.3320521431 -2.43D-03 2.30D-03 2.20D-04 15.1 + 3.62D-03 6.59D-04 + d= 0,ls=0.0,diis 4 -341.3329895702 -9.37D-04 1.30D-03 2.11D-05 15.1 + 3.34D-03 1.95D-04 + d= 0,ls=0.0,diis 5 -341.3332586381 -2.69D-04 1.39D-04 1.30D-06 15.2 + 5.28D-05 3.55D-07 + d= 0,ls=0.0,diis 6 -341.3332591423 -5.04D-07 2.45D-05 2.25D-08 15.2 + 4.68D-05 4.21D-08 + d= 0,ls=0.0,diis 7 -341.3332592011 -5.87D-08 1.04D-06 6.46D-11 15.3 + 4.62D-07 3.29D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.333259201055 + One electron energy = -471.738541113457 + Coulomb energy = 153.705489811790 + Exchange-Corr. energy = -23.300207899388 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999991895 + + Total iterative time = 0.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.003991D+01 + MO Center= -8.7D-19, 1.9D-18, -1.1D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996852 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.557015D+00 + MO Center= -4.4D-17, -5.1D-17, -2.0D-17, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.049330 1 P s 1 0.300424 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.473799D+00 + MO Center= -1.1D-18, -2.3D-17, 1.2D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.746939 1 P px 7 -0.659966 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.473799D+00 + MO Center= 1.8D-17, 6.8D-17, -4.2D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.907952 1 P py 7 -0.343498 1 P pz + 5 -0.233322 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.473799D+00 + MO Center= 2.8D-17, 3.7D-18, 3.1D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.665778 1 P pz 5 0.620040 1 P px + 6 0.411214 1 P py + + Vector 6 Occ=1.000000D+00 E=-8.524597D-01 + MO Center= 2.1D-16, 8.6D-17, -5.3D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.651413 1 P s 4 -0.439586 1 P s + 2 0.353671 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.080319D-01 + MO Center= 3.3D-16, -7.1D-17, -8.7D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.725652 1 P pz 8 -0.311885 1 P px + 13 -0.274270 1 P pz 7 -0.245900 1 P pz + 9 -0.207201 1 P py + + Vector 8 Occ=1.000000D+00 E=-4.080319D-01 + MO Center= 9.2D-17, 1.4D-16, -1.9D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.564530 1 P px 9 0.457009 1 P py + 10 0.373128 1 P pz 11 -0.213372 1 P px + 5 -0.191301 1 P px 12 -0.172733 1 P py + 6 -0.154866 1 P py + + Vector 9 Occ=1.000000D+00 E=-4.080319D-01 + MO Center= 1.8D-17, 1.9D-16, 3.1D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.644194 1 P py 8 -0.500809 1 P px + 12 -0.243482 1 P py 6 -0.218297 1 P py + 11 0.189288 1 P px 5 0.169708 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.777550D-01 + MO Center= 2.3D-15, -3.8D-15, -3.7D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.823208 1 P py 13 0.808714 1 P pz + 9 0.710015 1 P py 10 0.697514 1 P pz + 11 -0.490573 1 P px 8 -0.423118 1 P px + 6 -0.168908 1 P py 7 -0.165934 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.777550D-01 + MO Center= -1.8D-16, 1.1D-15, -1.4D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.916118 1 P pz 12 0.852481 1 P py + 10 -0.790150 1 P pz 9 0.735263 1 P py + 7 0.187971 1 P pz 6 -0.174914 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.777550D-01 + MO Center= 1.9D-15, 5.3D-16, 6.0D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.151231 1 P px 8 0.992935 1 P px + 12 0.409826 1 P py 9 0.353474 1 P py + 13 0.281177 1 P pz 10 0.242515 1 P pz + 5 -0.236212 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.913312D-01 + MO Center= -4.1D-15, 2.0D-15, 4.6D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839811 1 P s 3 1.509399 1 P s + + Vector 14 Occ=0.000000D+00 E= 8.105173D-01 + MO Center= -1.1D-16, -2.9D-17, -1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.984539 1 P dxx 19 -0.611994 1 P dzz + 17 -0.372544 1 P dyy 15 -0.174650 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 8.105173D-01 + MO Center= -1.7D-17, -7.2D-17, 1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.927480 1 P dyy 19 -0.786310 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 8.105173D-01 + MO Center= 5.0D-16, 4.4D-16, 6.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.712774 1 P dxy 16 0.183160 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 8.105173D-01 + MO Center= 1.9D-16, 1.1D-16, -6.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.682942 1 P dxz 18 0.363827 1 P dyz + 15 -0.185637 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.105173D-01 + MO Center= 4.0D-17, -2.1D-16, -2.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.692379 1 P dyz 16 -0.361377 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.493177D+00 + MO Center= 6.9D-18, 4.0D-18, -2.1D-18, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.882027 1 P s 14 2.590161 1 P dxx + 17 2.590161 1 P dyy 19 2.590161 1 P dzz + 2 0.624257 1 P s 1 0.201196 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.001645D+01 + MO Center= -3.0D-18, -8.1D-19, 3.9D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996919 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.540797D+00 + MO Center= 2.0D-17, 3.6D-17, -1.8D-17, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050803 1 P s 1 0.300756 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.435459D+00 + MO Center= 9.7D-18, 6.6D-18, 1.2D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.659789 1 P px 7 -0.605984 1 P pz + 6 -0.441060 1 P py + + Vector 4 Occ=1.000000D+00 E=-5.435459D+00 + MO Center= 1.1D-17, -1.1D-17, 3.7D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.857018 1 P py 7 -0.499581 1 P pz + + Vector 5 Occ=1.000000D+00 E=-5.435459D+00 + MO Center= -2.4D-19, 1.2D-17, -9.3D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.740770 1 P px 7 0.616663 1 P pz + 6 0.260879 1 P py + + Vector 6 Occ=1.000000D+00 E=-6.002338D-01 + MO Center= -9.6D-16, -1.0D-15, -3.9D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.594984 1 P s 3 -0.477414 1 P s + 2 -0.341209 1 P s + + Vector 7 Occ=0.000000D+00 E=-3.518591D-02 + MO Center= 5.1D-16, 1.2D-15, -8.4D-16, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.601847 1 P py 13 -0.365253 1 P pz + 9 -0.285217 1 P py 11 0.265064 1 P px + 10 0.173095 1 P pz + + Vector 8 Occ=0.000000D+00 E=-3.518591D-02 + MO Center= 1.5D-15, 1.8D-16, 1.4D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.533764 1 P px 13 0.523592 1 P pz + 8 -0.252952 1 P px 10 -0.248132 1 P pz + + Vector 9 Occ=0.000000D+00 E=-3.518591D-02 + MO Center= -2.8D-16, 1.7D-16, 3.1D-16, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.459050 1 P px 12 -0.443658 1 P py + 13 -0.397907 1 P pz 8 -0.217545 1 P px + 9 0.210251 1 P py 10 0.188569 1 P pz + + Vector 10 Occ=0.000000D+00 E= 3.625151D-01 + MO Center= 3.7D-17, -1.9D-16, -2.1D-16, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.848073 1 P py 10 -0.829515 1 P pz + 12 0.680848 1 P py 13 -0.665949 1 P pz + 8 -0.549586 1 P px 11 -0.441217 1 P px + 6 -0.221347 1 P py 7 0.216503 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.625151D-01 + MO Center= 2.6D-16, -9.4D-17, -4.8D-16, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.954652 1 P pz 8 -0.786093 1 P px + 13 0.766411 1 P pz 11 -0.631089 1 P px + 9 0.424341 1 P py 12 0.340669 1 P py + 7 -0.249164 1 P pz 5 0.205170 1 P px + + Vector 12 Occ=0.000000D+00 E= 3.625151D-01 + MO Center= -1.7D-16, -2.2D-16, -1.1D-16, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.900041 1 P py 8 0.888471 1 P px + 12 0.722569 1 P py 11 0.713280 1 P px + 10 0.331530 1 P pz 13 0.266158 1 P pz + 6 -0.234911 1 P py 5 -0.231891 1 P px + + Vector 13 Occ=0.000000D+00 E= 4.105729D-01 + MO Center= -8.3D-16, -3.0D-16, 3.4D-17, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.794305 1 P s 3 1.284217 1 P s + 14 -0.250649 1 P dxx 17 -0.250649 1 P dyy + 19 -0.250649 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 1.006381D+00 + MO Center= -3.0D-17, 1.2D-16, 6.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.966815 1 P dzz 14 -0.700467 1 P dxx + 17 -0.266348 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 1.006381D+00 + MO Center= 2.1D-16, 1.1D-16, -3.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.948304 1 P dyy 14 -0.707304 1 P dxx + 16 0.241452 1 P dxz 19 -0.240999 1 P dzz + 15 -0.162002 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 1.006381D+00 + MO Center= 2.7D-16, -8.5D-19, -7.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.637004 1 P dxy 18 -0.540329 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 1.006381D+00 + MO Center= 2.3D-16, -3.9D-17, -3.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.649935 1 P dxz 18 -0.450061 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 1.006381D+00 + MO Center= -2.4D-16, -9.6D-17, -4.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.582348 1 P dyz 15 0.525004 1 P dxy + 16 0.466680 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.639526D+00 + MO Center= -3.1D-17, -1.8D-17, 2.0D-18, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.951670 1 P s 14 2.581265 1 P dxx + 17 2.581265 1 P dyy 19 2.581265 1 P dzz + 2 0.628722 1 P s 1 0.205180 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 11 + overlap 1.000 1.000 0.921 0.926 0.980 0.996 0.714 0.808 0.761 0.853 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 14 15 16 17 18 19 + overlap 0.865 0.841 0.995 0.791 0.779 0.930 0.878 0.841 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7573 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 0.0 0.0 0.0 3.08E-4 3.13E-4 3.15E-4 4.50E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.52E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 7 7 7 0.34 0.35 0.35 0.35 0.35 0.35 5.01E-2 0.0 0.0 0.0 +dft:xcrho 42 66 91 0.11 0.11 0.11 0.11 0.11 0.11 1.24E-3 0.0 0.0 0.0 +dft:tabcd 42 66 91 6.30E-2 7.02E-2 7.80E-2 6.57E-2 7.00E-2 7.22E-2 7.93E-4 0.0 0.0 0.0 +dft:ebf 42 66 91 2.50E-2 2.85E-2 3.20E-2 2.64E-2 2.78E-2 2.90E-2 3.18E-4 0.0 0.0 0.0 +dft:excf 42 66 91 8.50E-2 9.07E-2 9.50E-2 8.82E-2 9.09E-2 9.49E-2 1.04E-3 0.0 0.0 0.0 +dft:diag 15 15 15 0.0 0.0 0.0 9.69E-4 9.70E-4 9.71E-4 6.48E-5 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 5.32E-5 5.49E-5 5.72E-5 8.17E-6 0.0 0.0 0.0 +dft:bld12 14 14 14 1.00E-3 1.00E-3 1.00E-3 1.37E-3 1.38E-3 1.38E-3 9.83E-5 0.0 0.0 0.0 +dft:diis 7 7 7 3.00E-3 3.50E-3 4.00E-3 4.74E-3 4.75E-3 4.75E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 7 7 7 0.34 0.35 0.35 0.35 0.35 0.35 5.02E-2 0.0 0.0 0.0 +dft:dgemm 106 106 106 4.00E-3 4.25E-3 5.00E-3 2.99E-3 3.09E-3 3.12E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.25E-3 6.00E-3 5.98E-3 6.00E-3 6.00E-3 6.00E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.38 0.38 0.39 0.39 0.39 0.39 0.39 0.0 0.0 0.0 +dft:total 1 1 1 0.39 0.39 0.39 0.40 0.40 0.40 0.40 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.38D+02 + with a timing overhead of 1.75D-04s + + + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm08-hx uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F T F F F 1.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M08-HX Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 15.3 + Time prior to 1st pass: 15.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.9661586642 -3.41D+02 1.79D-02 4.07D-02 15.4 + 3.38D-03 9.30D-03 + d= 0,ls=0.0,diis 2 -340.9885826502 -2.24D-02 4.37D-03 1.78D-03 15.4 + 3.21D-03 1.03D-03 + d= 0,ls=0.0,diis 3 -340.9901036816 -1.52D-03 1.50D-03 1.01D-04 15.5 + 1.62D-03 1.36D-04 + d= 0,ls=0.0,diis 4 -340.9902964015 -1.93D-04 2.84D-04 2.94D-06 15.5 + 4.40D-04 7.29D-06 + d= 0,ls=0.0,diis 5 -340.9903042868 -7.89D-06 2.19D-05 4.20D-08 15.5 + 1.44D-05 7.19D-09 + d= 0,ls=0.0,diis 6 -340.9903043105 -2.37D-08 2.33D-06 4.56D-10 15.6 + 3.82D-07 2.92D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -340.990304310454 + One electron energy = -471.730003798655 + Coulomb energy = 153.701107653586 + Exchange-Corr. energy = -22.961408165384 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990848 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.998507D+01 + MO Center= -1.1D-18, 4.7D-18, 1.3D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997013 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.585455D+00 + MO Center= 1.2D-16, 9.6D-17, -6.0D-17, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.054455 1 P s 1 0.301848 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.441832D+00 + MO Center= -5.5D-17, 1.6D-17, 9.8D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.605716 1 P py 7 0.602325 1 P pz + 5 0.518538 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.441832D+00 + MO Center= -9.8D-17, 1.3D-17, 9.9D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.715116 1 P px 7 -0.693656 1 P pz + + Vector 5 Occ=1.000000D+00 E=-5.441832D+00 + MO Center= 4.6D-17, -4.9D-17, 2.4D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.790985 1 P py 5 -0.467223 1 P px + 7 -0.393209 1 P pz + + Vector 6 Occ=1.000000D+00 E=-8.559595D-01 + MO Center= 5.7D-15, 5.7D-15, 5.7D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.519627 1 P s 4 -0.458812 1 P s + 2 0.336529 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.108151D-01 + MO Center= 1.2D-15, 2.3D-15, 8.0D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.575963 1 P py 10 -0.525711 1 P pz + 12 -0.234490 1 P py 13 0.214031 1 P pz + 6 -0.195121 1 P py 8 -0.184280 1 P px + 7 0.178097 1 P pz + + Vector 8 Occ=1.000000D+00 E=-4.108151D-01 + MO Center= -8.8D-16, -5.2D-15, -5.0D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.556805 1 P py 10 0.535045 1 P pz + 12 -0.226690 1 P py 13 -0.217832 1 P pz + 8 0.213913 1 P px 6 -0.188631 1 P py + 7 -0.181259 1 P pz + + Vector 9 Occ=1.000000D+00 E=-4.108151D-01 + MO Center= -1.6D-15, 1.7D-15, 2.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.749898 1 P px 11 -0.305304 1 P px + 10 -0.281813 1 P pz 5 -0.254046 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.425021D-01 + MO Center= 1.9D-14, -5.0D-15, 2.0D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.195999 1 P px 8 1.046120 1 P px + 12 -0.351819 1 P py 9 -0.307730 1 P py + 5 -0.248343 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.425021D-01 + MO Center= 1.0D-14, 3.5D-14, 1.0D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.163122 1 P py 9 1.017363 1 P py + 13 0.326081 1 P pz 11 0.319361 1 P px + 10 0.285218 1 P pz 8 0.279340 1 P px + 6 -0.241516 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.425021D-01 + MO Center= -1.7D-15, -3.1D-15, 1.6D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.203271 1 P pz 10 1.052480 1 P pz + 12 -0.290765 1 P py 9 -0.254327 1 P py + 7 -0.249853 1 P pz 11 -0.169616 1 P px + + Vector 13 Occ=0.000000D+00 E= 4.184226D-01 + MO Center= -2.5D-14, -2.5D-14, -2.6D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.835054 1 P s 3 1.404191 1 P s + 14 -0.179696 1 P dxx 17 -0.179696 1 P dyy + 19 -0.179696 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.260881D-01 + MO Center= -1.6D-15, -2.4D-15, -1.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.936467 1 P dyy 14 -0.768053 1 P dxx + 19 -0.168414 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 8.260881D-01 + MO Center= -1.1D-15, -4.5D-16, -2.6D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.982269 1 P dzz 14 -0.632766 1 P dxx + 17 -0.349503 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 8.260881D-01 + MO Center= -1.7D-15, 3.2D-16, -5.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.318554 1 P dxz 15 -1.089016 1 P dxy + 18 0.274092 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.260881D-01 + MO Center= -1.9D-15, -2.2D-15, -1.9D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.337730 1 P dxy 16 1.046048 1 P dxz + 18 0.288919 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 8.260881D-01 + MO Center= 4.8D-16, -1.8D-15, -1.7D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.685135 1 P dyz 16 -0.394680 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.586077D+00 + MO Center= -4.0D-17, -3.4D-17, -4.3D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.920370 1 P s 14 2.586478 1 P dxx + 17 2.586478 1 P dyy 19 2.586478 1 P dzz + 2 0.625883 1 P s 1 0.202312 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.996241D+01 + MO Center= 8.0D-19, 2.5D-18, -4.9D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997093 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.563796D+00 + MO Center= -1.1D-16, -7.5D-17, 3.6D-17, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.054448 1 P s 1 0.301619 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.402223D+00 + MO Center= -9.6D-18, 1.0D-16, -7.3D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.862253 1 P pz 6 -0.479461 1 P py + 5 -0.154614 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.402223D+00 + MO Center= 2.3D-19, -9.1D-18, -9.2D-19, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.873743 1 P py 7 0.483372 1 P pz + + Vector 5 Occ=1.000000D+00 E=-5.402223D+00 + MO Center= 1.7D-16, 1.9D-17, -2.0D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.986494 1 P px + + Vector 6 Occ=1.000000D+00 E=-6.004239D-01 + MO Center= -1.1D-14, -1.1D-14, -1.1D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.527596 1 P s 4 -0.503049 1 P s + 2 0.337627 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.011681D-02 + MO Center= -7.8D-16, 2.5D-16, 5.1D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.546147 1 P px 13 -0.453481 1 P pz + 8 -0.292712 1 P px 10 0.243047 1 P pz + 12 -0.151346 1 P py + + Vector 8 Occ=0.000000D+00 E=-1.011681D-02 + MO Center= 1.1D-14, -2.6D-15, 1.4D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.566457 1 P pz 11 0.442813 1 P px + 10 -0.303597 1 P pz 8 -0.237329 1 P px + + Vector 9 Occ=0.000000D+00 E=-1.011681D-02 + MO Center= 4.1D-15, 1.7D-14, -5.4D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.702888 1 P py 9 -0.376718 1 P py + 11 0.180187 1 P px 6 0.164084 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.692228D-01 + MO Center= -1.7D-15, 3.9D-15, 2.9D-16, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.181447 1 P py 12 0.972072 1 P py + 8 -0.537111 1 P px 11 -0.441924 1 P px + 6 -0.306740 1 P py + + Vector 11 Occ=0.000000D+00 E= 3.692228D-01 + MO Center= 8.5D-15, 3.9D-15, -2.3D-15, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.138201 1 P px 11 0.936489 1 P px + 9 0.525620 1 P py 12 0.432470 1 P py + 10 -0.336674 1 P pz 5 -0.295512 1 P px + 13 -0.277009 1 P pz + + Vector 12 Occ=0.000000D+00 E= 3.692228D-01 + MO Center= 3.4D-15, 1.3D-15, 1.3D-14, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.253378 1 P pz 13 1.031255 1 P pz + 7 -0.325416 1 P pz 8 0.318022 1 P px + 11 0.261663 1 P px + + Vector 13 Occ=0.000000D+00 E= 4.335510D-01 + MO Center= -1.3D-14, -1.3D-14, -1.4D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.823264 1 P s 3 1.383299 1 P s + 14 -0.195362 1 P dxx 17 -0.195362 1 P dyy + 19 -0.195362 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.515116D-01 + MO Center= -2.6D-16, 1.0D-17, 3.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.972985 1 P dxx 19 -0.682512 1 P dzz + 17 -0.290473 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 9.515116D-01 + MO Center= 7.4D-17, 4.8D-16, -7.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.956723 1 P dyy 19 -0.729352 1 P dzz + 14 -0.227371 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 9.515116D-01 + MO Center= -1.9D-16, -2.0D-17, -1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.627027 1 P dxy 18 0.514145 1 P dyz + 16 -0.296754 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 9.515116D-01 + MO Center= -3.0D-16, -6.9D-17, -5.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.692342 1 P dxz 18 0.294628 1 P dyz + 15 0.215302 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 9.515116D-01 + MO Center= -1.1D-17, 3.1D-16, -1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.625592 1 P dyz 15 -0.553519 1 P dxy + 16 -0.214467 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.611970D+00 + MO Center= -9.2D-17, -9.7D-17, -8.6D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.924709 1 P s 14 2.585762 1 P dxx + 17 2.585762 1 P dyy 19 2.585762 1 P dzz + 2 0.625027 1 P s 1 0.202459 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 3 6 8 9 7 11 + overlap 1.000 1.000 0.815 0.747 0.647 1.000 0.707 0.681 0.875 0.667 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 15 14 17 17 18 19 + overlap 0.704 0.826 1.000 0.796 0.788 0.693 0.712 0.951 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.78E-4 2.80E-4 2.81E-4 4.69E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.55E-2 2.70E-2 2.65E-2 2.65E-2 2.65E-2 2.65E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.24 0.24 0.24 0.25 0.25 0.25 4.13E-2 0.0 0.0 0.0 +dft:xcrho 42 57 72 9.50E-2 9.72E-2 0.10 9.40E-2 9.60E-2 9.88E-2 1.37E-3 0.0 0.0 0.0 +dft:tabcd 42 57 72 5.70E-2 5.97E-2 6.20E-2 5.93E-2 6.05E-2 6.11E-2 8.49E-4 0.0 0.0 0.0 +dft:ebf 42 57 72 2.10E-2 2.32E-2 2.90E-2 2.35E-2 2.39E-2 2.42E-2 3.36E-4 0.0 0.0 0.0 +dft:excf 42 57 72 2.20E-2 2.62E-2 3.00E-2 2.56E-2 2.65E-2 2.79E-2 3.88E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 7.50E-4 1.00E-3 8.49E-4 8.50E-4 8.52E-4 6.55E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.41E-5 4.66E-5 4.86E-5 8.11E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 2.50E-4 1.00E-3 1.18E-3 1.18E-3 1.18E-3 9.86E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 4.06E-3 4.06E-3 4.06E-3 6.77E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.24 0.25 0.25 0.25 0.25 0.25 4.14E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.50E-3 3.00E-3 2.57E-3 2.65E-3 2.68E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.25E-3 6.00E-3 6.03E-3 6.05E-3 6.05E-3 6.05E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.28 0.28 0.29 0.29 0.29 0.29 0.29 0.0 0.0 0.0 +dft:total 1 1 1 0.28 0.29 0.29 0.30 0.30 0.30 0.30 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.51D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm08-so uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F T F F F 1.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M08-SO Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 15.6 + Time prior to 1st pass: 15.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.9806365846 -3.41D+02 1.79D-02 3.96D-02 15.7 + 3.26D-03 7.46D-03 + d= 0,ls=0.0,diis 2 -341.0031652788 -2.25D-02 4.33D-03 1.68D-03 15.7 + 2.72D-03 8.36D-04 + d= 0,ls=0.0,diis 3 -341.0045531035 -1.39D-03 1.29D-03 7.84D-05 15.8 + 1.34D-03 1.08D-04 + d= 0,ls=0.0,diis 4 -341.0047021218 -1.49D-04 2.53D-04 2.21D-06 15.8 + 4.14D-04 6.94D-06 + d= 0,ls=0.0,diis 5 -341.0047091236 -7.00D-06 1.98D-05 3.58D-08 15.8 + 1.21D-05 5.73D-09 + d= 0,ls=0.0,diis 6 -341.0047091429 -1.93D-08 2.05D-06 4.01D-10 15.9 + 3.64D-07 6.29D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.004709142894 + One electron energy = -471.714318222652 + Coulomb energy = 153.681589434255 + Exchange-Corr. energy = -22.971980354498 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990764 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.993239D+01 + MO Center= -6.4D-21, -5.3D-18, -1.2D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996858 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.591081D+00 + MO Center= -1.1D-16, -1.8D-16, -1.5D-16, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.053578 1 P s 1 0.301906 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.457686D+00 + MO Center= -1.1D-17, 7.7D-17, 7.5D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.762685 1 P pz 6 0.550450 1 P py + 5 -0.337238 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.457686D+00 + MO Center= 3.9D-17, 6.5D-17, 1.5D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.883987 1 P px 6 0.462282 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.457686D+00 + MO Center= -3.6D-18, -1.0D-17, -5.3D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.694056 1 P py 7 -0.643000 1 P pz + 5 -0.321326 1 P px + + Vector 6 Occ=1.000000D+00 E=-8.656790D-01 + MO Center= -8.8D-15, -8.6D-15, -8.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.514609 1 P s 4 -0.463177 1 P s + 2 0.337263 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.167000D-01 + MO Center= -1.2D-15, -2.5D-15, -2.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.695999 1 P px 10 -0.287073 1 P pz + 11 -0.284939 1 P px 9 -0.270854 1 P py + 5 -0.236105 1 P px + + Vector 8 Occ=1.000000D+00 E=-4.167000D-01 + MO Center= 6.0D-15, 7.6D-15, 8.0D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.505591 1 P pz 9 0.478322 1 P py + 8 0.394680 1 P px 13 -0.206987 1 P pz + 12 -0.195823 1 P py 7 -0.171512 1 P pz + 6 -0.162262 1 P py 11 -0.161580 1 P px + + Vector 9 Occ=1.000000D+00 E=-4.167000D-01 + MO Center= -2.0D-15, -2.0D-15, -2.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.581406 1 P py 10 -0.549685 1 P pz + 12 -0.238025 1 P py 13 0.225039 1 P pz + 6 -0.197231 1 P py 7 0.186470 1 P pz + + Vector 10 Occ=0.000000D+00 E= 3.465301D-01 + MO Center= -4.8D-14, -2.0D-14, -5.6D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.156589 1 P px 8 1.012726 1 P px + 12 0.456368 1 P py 9 0.399603 1 P py + 5 -0.240534 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.465301D-01 + MO Center= -1.0D-15, 6.0D-15, -2.5D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.200175 1 P pz 10 1.050891 1 P pz + 12 -0.346018 1 P py 9 -0.302979 1 P py + 7 -0.249599 1 P pz + + Vector 12 Occ=0.000000D+00 E= 3.465301D-01 + MO Center= 1.0D-14, -2.7D-14, -8.3D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.110090 1 P py 9 0.972011 1 P py + 11 -0.471646 1 P px 8 -0.412981 1 P px + 13 0.324884 1 P pz 10 0.284474 1 P pz + 6 -0.230864 1 P py + + Vector 13 Occ=0.000000D+00 E= 4.223983D-01 + MO Center= 3.5D-14, 3.6D-14, 3.4D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.833944 1 P s 3 1.398989 1 P s + 14 -0.182637 1 P dxx 17 -0.182637 1 P dyy + 19 -0.182637 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.370690D-01 + MO Center= 2.7D-15, 3.7D-15, 8.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.950558 1 P dyy 14 -0.722280 1 P dxx + 19 -0.228278 1 P dzz 16 -0.188048 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 8.370690D-01 + MO Center= 2.7D-15, 1.2D-15, 3.9D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.955319 1 P dzz 14 -0.659939 1 P dxx + 15 -0.327411 1 P dxy 17 -0.295380 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 8.370690D-01 + MO Center= 3.0D-15, 3.8D-15, 2.0D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.594887 1 P dxy 18 0.563160 1 P dyz + 19 0.182387 1 P dzz 14 -0.155502 1 P dxx + 16 0.151153 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 8.370690D-01 + MO Center= 2.1D-15, -7.1D-16, 2.3D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.659521 1 P dxz 18 -0.435979 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 8.370690D-01 + MO Center= 2.9D-16, 3.5D-15, 1.3D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.576378 1 P dyz 15 -0.586170 1 P dxy + 16 0.409799 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.611351D+00 + MO Center= 6.7D-17, 7.6D-17, 7.7D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.922164 1 P s 14 2.586301 1 P dxx + 17 2.586301 1 P dyy 19 2.586301 1 P dzz + 2 0.626916 1 P s 1 0.202864 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.990996D+01 + MO Center= -2.2D-18, -1.9D-18, -3.8D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996940 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.569601D+00 + MO Center= -1.3D-17, -5.6D-18, 7.0D-17, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.053658 1 P s 1 0.301705 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.418016D+00 + MO Center= -5.4D-17, -3.1D-17, 1.5D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.806801 1 P px 6 0.534278 1 P py + 7 0.246509 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.418016D+00 + MO Center= 1.1D-17, -3.4D-17, -9.0D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.810490 1 P pz 5 -0.473359 1 P px + 6 0.340859 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.418016D+00 + MO Center= -4.4D-17, 7.5D-17, -6.5D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.771693 1 P py 7 -0.528665 1 P pz + 5 -0.349501 1 P px + + Vector 6 Occ=1.000000D+00 E=-6.095870D-01 + MO Center= 1.6D-14, 1.6D-14, 1.7D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.531438 1 P s 4 -0.490907 1 P s + 2 0.338226 1 P s + + Vector 7 Occ=0.000000D+00 E=-6.913040D-04 + MO Center= -2.2D-14, -2.1D-14, -1.6D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.428454 1 P px 12 0.415642 1 P py + 13 0.308444 1 P pz 8 -0.288843 1 P px + 9 -0.280207 1 P py 10 -0.207938 1 P pz + + Vector 8 Occ=0.000000D+00 E=-6.913040D-04 + MO Center= 3.9D-16, 4.5D-16, 2.8D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.499899 1 P py 11 -0.445630 1 P px + 9 -0.337008 1 P py 8 0.300423 1 P px + + Vector 9 Occ=0.000000D+00 E=-6.913040D-04 + MO Center= 2.2D-15, 1.5D-15, -4.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.594431 1 P pz 10 -0.400737 1 P pz + 11 -0.263268 1 P px 8 0.177483 1 P px + 12 -0.169738 1 P py 7 0.164688 1 P pz + + Vector 10 Occ=0.000000D+00 E= 3.917090D-01 + MO Center= -7.4D-17, 1.1D-15, -2.2D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.071399 1 P pz 13 0.925080 1 P pz + 9 -0.690845 1 P py 12 -0.596497 1 P py + 7 -0.275380 1 P pz 6 0.177567 1 P py + + Vector 11 Occ=0.000000D+00 E= 3.917090D-01 + MO Center= -2.9D-15, -9.5D-15, -5.9D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.050237 1 P py 12 0.906808 1 P py + 10 0.654079 1 P pz 13 0.564752 1 P pz + 8 0.316946 1 P px 11 0.273661 1 P px + 6 -0.269940 1 P py 7 -0.168117 1 P pz + + Vector 12 Occ=0.000000D+00 E= 3.917090D-01 + MO Center= -4.4D-15, 4.7D-16, 6.9D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.234791 1 P px 11 1.066157 1 P px + 5 -0.317376 1 P px 10 -0.235705 1 P pz + 9 -0.225847 1 P py 13 -0.203515 1 P pz + 12 -0.195003 1 P py + + Vector 13 Occ=0.000000D+00 E= 4.544697D-01 + MO Center= 1.1D-14, 1.1D-14, 1.1D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.826580 1 P s 3 1.379707 1 P s + 14 -0.195184 1 P dxx 17 -0.195184 1 P dyy + 19 -0.195184 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.619735D-01 + MO Center= 1.4D-16, -1.0D-16, 2.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.954497 1 P dyy 19 -0.535784 1 P dzz + 18 -0.430839 1 P dyz 14 -0.418713 1 P dxx + 15 -0.258221 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 9.619735D-01 + MO Center= -7.7D-17, -8.8D-17, -6.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.906608 1 P dxx 19 -0.801707 1 P dzz + 18 -0.217327 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 9.619735D-01 + MO Center= -7.2D-16, 1.2D-16, -1.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.558387 1 P dxy 16 -0.714314 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 9.619735D-01 + MO Center= -2.3D-18, -5.6D-17, -3.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.480313 1 P dyz 16 0.695813 1 P dxz + 15 0.314938 1 P dxy 19 -0.240402 1 P dzz + 17 0.234165 1 P dyy + + Vector 18 Occ=0.000000D+00 E= 9.619735D-01 + MO Center= -1.7D-16, -1.8D-18, -1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.415701 1 P dxz 18 -0.755956 1 P dyz + 15 0.636187 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.638788D+00 + MO Center= 1.5D-16, 1.5D-16, 1.5D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.925309 1 P s 14 2.585760 1 P dxx + 17 2.585760 1 P dyy 19 2.585760 1 P dzz + 2 0.626136 1 P s 1 0.202949 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 8 7 9 12 + overlap 1.000 1.000 0.968 0.976 0.990 1.000 0.766 0.934 0.758 0.779 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 11 13 14 15 16 18 17 19 + overlap 0.916 0.738 1.000 0.881 0.881 0.773 0.884 0.811 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.78E-4 2.79E-4 2.80E-4 4.67E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.24 0.24 0.24 0.25 0.25 0.25 4.12E-2 0.0 0.0 0.0 +dft:xcrho 36 57 78 9.60E-2 9.80E-2 0.10 9.40E-2 9.60E-2 9.77E-2 1.25E-3 0.0 0.0 0.0 +dft:tabcd 36 57 78 4.90E-2 5.72E-2 6.20E-2 5.78E-2 6.03E-2 6.20E-2 7.94E-4 0.0 0.0 0.0 +dft:ebf 36 57 78 2.00E-2 2.47E-2 2.90E-2 2.29E-2 2.39E-2 2.50E-2 3.20E-4 0.0 0.0 0.0 +dft:excf 36 57 78 2.50E-2 2.77E-2 2.90E-2 2.58E-2 2.66E-2 2.73E-2 3.50E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.47E-4 8.48E-4 8.48E-4 6.52E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.43E-5 4.57E-5 4.84E-5 8.07E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 9.99E-4 1.00E-3 1.18E-3 1.18E-3 1.19E-3 9.92E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 5.00E-3 4.07E-3 4.07E-3 4.08E-3 6.79E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.24 0.24 0.25 0.25 0.25 0.25 4.13E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.50E-3 5.00E-3 2.60E-3 2.68E-3 2.71E-3 2.98E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.75E-3 6.00E-3 6.08E-3 6.09E-3 6.10E-3 6.10E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.28 0.28 0.29 0.29 0.29 0.29 0.29 0.0 0.0 0.0 +dft:total 1 1 1 0.28 0.29 0.29 0.30 0.30 0.30 0.30 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.13D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm11 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F T F F F 1.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M11 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 15.9 + Time prior to 1st pass: 15.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2135160038 -3.41D+02 1.69D-02 3.28D-02 16.0 + 3.52D-03 5.46D-03 + d= 0,ls=0.0,diis 2 -341.2340037740 -2.05D-02 4.21D-03 1.69D-03 16.0 + 2.91D-03 8.88D-04 + d= 0,ls=0.0,diis 3 -341.2354155972 -1.41D-03 1.66D-03 1.21D-04 16.1 + 1.72D-03 1.34D-04 + d= 0,ls=0.0,diis 4 -341.2356181770 -2.03D-04 2.52D-04 2.46D-06 16.1 + 4.35D-04 7.09D-06 + d= 0,ls=0.0,diis 5 -341.2356253044 -7.13D-06 2.85D-05 5.90D-08 16.1 + 2.45D-05 1.90D-08 + d= 0,ls=0.0,diis 6 -341.2356253463 -4.19D-08 2.40D-06 4.75D-10 16.2 + 3.97D-07 9.47D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.235625346298 + One electron energy = -471.686683755092 + Coulomb energy = 153.649689656114 + Exchange-Corr. energy = -23.198631247321 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990610 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.008349D+01 + MO Center= -3.3D-19, 3.2D-18, -1.7D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996844 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.580645D+00 + MO Center= 5.1D-17, 1.1D-16, -7.9D-20, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.052662 1 P s 1 0.301596 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.474078D+00 + MO Center= -1.0D-17, -9.9D-17, 6.1D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.955045 1 P py 5 0.237337 1 P px + 7 -0.173207 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.474078D+00 + MO Center= -2.9D-17, 1.5D-18, 2.2D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.966818 1 P px 6 -0.216836 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.474078D+00 + MO Center= 2.4D-17, 4.0D-18, -1.2D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.975579 1 P pz 6 0.198271 1 P py + + Vector 6 Occ=1.000000D+00 E=-8.623601D-01 + MO Center= 3.9D-15, 3.9D-15, 3.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.546390 1 P s 4 -0.472427 1 P s + 2 0.342521 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.175730D-01 + MO Center= 1.9D-15, -2.7D-15, 6.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.778227 1 P py 12 -0.322338 1 P py + 6 -0.264191 1 P py 8 -0.168688 1 P px + + Vector 8 Occ=1.000000D+00 E=-4.175730D-01 + MO Center= -3.3D-15, 3.2D-16, -3.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.559684 1 P px 10 0.561494 1 P pz + 11 -0.231818 1 P px 13 -0.232568 1 P pz + 5 -0.190000 1 P px 7 -0.190615 1 P pz + + Vector 9 Occ=1.000000D+00 E=-4.175730D-01 + MO Center= 7.0D-16, 1.1D-15, 1.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.564639 1 P pz 8 0.542716 1 P px + 13 0.233871 1 P pz 11 -0.224790 1 P px + 7 0.191683 1 P pz 5 -0.184240 1 P px + 9 0.151276 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.535811D-01 + MO Center= -1.1D-15, 8.0D-15, -2.5D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.154996 1 P py 9 1.013600 1 P py + 13 -0.434259 1 P pz 10 -0.381097 1 P pz + 6 -0.240914 1 P py 11 -0.189338 1 P px + 8 -0.166159 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.535811D-01 + MO Center= 2.8D-15, 9.5D-15, 2.4D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.155250 1 P pz 10 1.013824 1 P pz + 12 0.455389 1 P py 9 0.399640 1 P py + 7 -0.240967 1 P pz + + Vector 12 Occ=0.000000D+00 E= 3.535811D-01 + MO Center= 1.6D-14, 1.8D-15, -1.9D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.227246 1 P px 8 1.077006 1 P px + 5 -0.255985 1 P px 13 -0.187779 1 P pz + 10 -0.164791 1 P pz + + Vector 13 Occ=0.000000D+00 E= 4.156232D-01 + MO Center= -1.7D-14, -1.7D-14, -1.7D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.831669 1 P s 3 1.464069 1 P s + 14 -0.155569 1 P dxx 17 -0.155569 1 P dyy + 19 -0.155569 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.374506D-01 + MO Center= -1.6D-15, -4.1D-16, -8.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.996633 1 P dxx 19 -0.558962 1 P dzz + 17 -0.437671 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 8.374506D-01 + MO Center= 1.6D-16, -1.2D-15, -1.5D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.880094 1 P dyy 19 -0.810234 1 P dzz + 15 -0.308794 1 P dxy 18 0.175726 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 8.374506D-01 + MO Center= -2.2D-16, -1.2D-15, -7.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.307811 1 P dxy 16 1.016313 1 P dxz + 18 -0.402917 1 P dyz 19 -0.154101 1 P dzz + 17 0.153133 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 8.374506D-01 + MO Center= -6.6D-16, 4.6D-16, -6.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.337336 1 P dxz 15 -1.070989 1 P dxy + 18 -0.210371 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 8.374506D-01 + MO Center= -5.4D-16, -1.4D-15, -1.5D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.661059 1 P dyz 16 0.420359 1 P dxz + 15 0.212678 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.675796D+00 + MO Center= -2.5D-17, -1.5D-17, -1.9D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.903675 1 P s 14 2.588401 1 P dxx + 17 2.588401 1 P dyy 19 2.588401 1 P dzz + 2 0.624990 1 P s 1 0.201792 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.006126D+01 + MO Center= 1.3D-18, 5.7D-19, 2.0D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996924 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.558696D+00 + MO Center= -9.1D-17, -3.1D-17, -2.0D-16, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.052936 1 P s 1 0.301462 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.434008D+00 + MO Center= 2.0D-17, 8.2D-18, -3.0D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.783167 1 P py 5 -0.606786 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.434008D+00 + MO Center= -7.7D-18, -9.0D-18, 1.1D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.598624 1 P px 7 -0.574262 1 P pz + 6 0.556112 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.434008D+00 + MO Center= 1.3D-16, 2.0D-17, 1.9D-16, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.807319 1 P pz 5 0.520430 1 P px + 6 0.273453 1 P py + + Vector 6 Occ=1.000000D+00 E=-6.050192D-01 + MO Center= -7.4D-15, -7.5D-15, -7.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.556557 1 P s 4 -0.497761 1 P s + 2 0.342396 1 P s + + Vector 7 Occ=0.000000D+00 E= 1.179543D-03 + MO Center= -3.6D-16, 7.4D-15, -1.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.661996 1 P py 9 -0.454787 1 P py + 6 0.185869 1 P py + + Vector 8 Occ=0.000000D+00 E= 1.179543D-03 + MO Center= -1.7D-15, 7.1D-16, 7.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.647699 1 P pz 10 -0.444965 1 P pz + 7 0.181855 1 P pz + + Vector 9 Occ=0.000000D+00 E= 1.179543D-03 + MO Center= 1.1D-14, 4.3D-16, 2.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.651900 1 P px 8 -0.447851 1 P px + 5 0.183034 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.977452D-01 + MO Center= -2.7D-16, 4.9D-16, -8.9D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.128762 1 P pz 13 0.978596 1 P pz + 9 -0.589973 1 P py 12 -0.511485 1 P py + 7 -0.289641 1 P pz 6 0.151388 1 P py + + Vector 11 Occ=0.000000D+00 E= 3.977452D-01 + MO Center= 3.9D-17, 4.0D-16, 1.7D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.128349 1 P py 12 0.978238 1 P py + 10 0.592436 1 P pz 13 0.513621 1 P pz + 6 -0.289535 1 P py 7 -0.152019 1 P pz + + Vector 12 Occ=0.000000D+00 E= 3.977452D-01 + MO Center= 8.7D-17, -1.2D-17, 1.2D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.272785 1 P px 11 1.103459 1 P px + 5 -0.326597 1 P px + + Vector 13 Occ=0.000000D+00 E= 4.566873D-01 + MO Center= -1.5D-15, -2.4D-15, -7.6D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.824915 1 P s 3 1.444471 1 P s + 14 -0.167882 1 P dxx 17 -0.167882 1 P dyy + 19 -0.167882 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.626159D-01 + MO Center= 4.1D-16, -1.4D-16, -2.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.969229 1 P dyy 14 -0.684680 1 P dxx + 19 -0.284549 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 9.626159D-01 + MO Center= 2.5D-17, 7.9D-17, -1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.854246 1 P dxy 18 0.830601 1 P dyz + 19 -0.699846 1 P dzz 14 0.509834 1 P dxx + 17 0.190012 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 9.626159D-01 + MO Center= 2.3D-16, -5.9D-17, -9.2D-19, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.887655 1 P dyz 15 0.759881 1 P dxy + 19 0.635045 1 P dzz 16 0.561931 1 P dxz + 14 -0.482625 1 P dxx 17 -0.152420 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 9.626159D-01 + MO Center= 7.6D-16, -7.7D-17, -1.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.630103 1 P dxz 15 -0.335389 1 P dxy + 18 -0.323052 1 P dyz 14 0.192481 1 P dxx + 19 -0.157006 1 P dzz + + Vector 18 Occ=0.000000D+00 E= 9.626159D-01 + MO Center= -7.1D-17, 5.6D-16, 3.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.255685 1 P dxy 18 -1.190197 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.706530D+00 + MO Center= -6.6D-17, -6.6D-17, -6.5D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.907630 1 P s 14 2.587837 1 P dxx + 17 2.587837 1 P dyy 19 2.587837 1 P dzz + 2 0.624477 1 P s 1 0.201935 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 9 8 10 + overlap 1.000 1.000 0.774 0.742 0.799 1.000 0.928 0.803 0.777 0.699 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 14 18 17 16 19 + overlap 0.726 0.932 1.000 0.630 0.756 0.716 0.861 0.635 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7502 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.65E-4 2.68E-4 2.70E-4 4.49E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.50E-2 2.60E-2 2.69E-2 2.69E-2 2.69E-2 2.69E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.24 0.24 0.25 0.25 0.25 0.25 4.13E-2 0.0 0.0 0.0 +dft:xcrho 36 57 78 9.20E-2 9.47E-2 9.80E-2 9.44E-2 9.59E-2 9.76E-2 1.25E-3 0.0 0.0 0.0 +dft:tabcd 36 57 78 6.00E-2 6.12E-2 6.20E-2 5.82E-2 6.03E-2 6.19E-2 7.94E-4 0.0 0.0 0.0 +dft:ebf 36 57 78 2.20E-2 2.32E-2 2.40E-2 2.31E-2 2.39E-2 2.49E-2 3.19E-4 0.0 0.0 0.0 +dft:excf 36 57 78 2.40E-2 2.60E-2 2.80E-2 2.56E-2 2.65E-2 2.73E-2 3.50E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.43E-4 8.46E-4 8.49E-4 6.53E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.36E-5 4.64E-5 4.86E-5 8.11E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 1.50E-3 2.00E-3 1.17E-3 1.18E-3 1.19E-3 9.89E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 3.50E-3 4.00E-3 4.07E-3 4.07E-3 4.07E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.24 0.24 0.25 0.25 0.25 0.25 4.14E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.00E-3 1.00E-3 2.56E-3 2.63E-3 2.66E-3 2.92E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.50E-3 4.00E-3 6.01E-3 6.03E-3 6.03E-3 6.03E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.28 0.28 0.29 0.29 0.29 0.29 0.29 0.0 0.0 0.0 +dft:total 1 1 1 0.29 0.29 0.29 0.30 0.30 0.30 0.30 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 7.56D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm11-l uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F T F F F 1.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M11-L Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 16.2 + Time prior to 1st pass: 16.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.5595424350 -3.41D+02 1.83D-02 5.67D-02 16.3 + 5.06D-03 2.11D-02 + d= 0,ls=0.0,diis 2 -340.5852071799 -2.57D-02 5.36D-03 2.65D-03 16.3 + 2.10D-03 6.09D-04 + d= 0,ls=0.0,diis 3 -340.5870140480 -1.81D-03 1.48D-03 1.22D-04 16.4 + 9.77D-04 7.18D-05 + d= 0,ls=0.0,diis 4 -340.5871542258 -1.40D-04 2.42D-04 2.40D-06 16.4 + 3.41D-04 5.97D-06 + d= 0,ls=0.0,diis 5 -340.5871604413 -6.22D-06 1.36D-05 1.49D-08 16.4 + 1.94D-05 2.36D-08 + d= 0,ls=0.0,diis 6 -340.5871604590 -1.77D-08 1.34D-07 3.82D-12 16.5 + 2.23D-07 9.53D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -340.587160458955 + One electron energy = -471.775089857274 + Coulomb energy = 153.757736228872 + Exchange-Corr. energy = -22.569806830553 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990994 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.000538D+01 + MO Center= 7.2D-20, -8.2D-19, 4.1D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996841 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.640168D+00 + MO Center= -1.3D-17, -7.5D-17, -2.3D-16, r^2= 8.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.056122 1 P s 1 0.302855 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.465404D+00 + MO Center= -1.0D-17, -9.7D-18, 9.4D-20, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.705882 1 P px 6 -0.649469 1 P py + 7 -0.282526 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.465404D+00 + MO Center= 1.7D-17, 1.3D-17, 8.9D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.711356 1 P py 5 0.695322 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.465404D+00 + MO Center= 2.2D-18, -6.9D-17, 1.7D-16, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.953771 1 P pz 6 -0.268446 1 P py + + Vector 6 Occ=1.000000D+00 E=-8.735088D-01 + MO Center= 5.4D-16, 1.1D-15, 8.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.485221 1 P s 3 0.463962 1 P s + 2 0.330194 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.205230D-01 + MO Center= 4.1D-16, 4.9D-16, -1.5D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.634010 1 P pz 8 -0.483731 1 P px + 13 -0.255340 1 P pz 7 -0.213657 1 P pz + 11 0.194817 1 P px 5 0.163014 1 P px + + Vector 8 Occ=1.000000D+00 E=-4.205230D-01 + MO Center= 4.0D-16, -5.8D-17, 9.5D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.702376 1 P py 10 -0.299986 1 P pz + 12 -0.282874 1 P py 8 -0.249786 1 P px + 6 -0.236696 1 P py + + Vector 9 Occ=1.000000D+00 E=-4.205230D-01 + MO Center= -7.1D-16, -1.9D-16, -4.9D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.591040 1 P px 10 0.392119 1 P pz + 9 0.377667 1 P py 11 -0.238034 1 P px + 5 -0.199176 1 P px 13 -0.157921 1 P pz + 12 -0.152101 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.744735D-01 + MO Center= 4.9D-15, 9.8D-16, 1.1D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.205367 1 P px 8 1.052135 1 P px + 12 0.263836 1 P py 5 -0.248337 1 P px + 9 0.230296 1 P py 13 0.200837 1 P pz + 10 0.175305 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.744735D-01 + MO Center= -8.2D-16, 1.8D-15, 2.9D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.029436 1 P pz 10 0.898569 1 P pz + 12 0.637465 1 P py 9 0.556428 1 P py + 11 -0.311055 1 P px 8 -0.271512 1 P px + 7 -0.212091 1 P pz + + Vector 12 Occ=0.000000D+00 E= 3.744735D-01 + MO Center= 5.7D-17, 6.0D-16, -2.7D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.042537 1 P py 9 0.910005 1 P py + 13 -0.680281 1 P pz 10 -0.593800 1 P pz + 6 -0.214790 1 P py + + Vector 13 Occ=0.000000D+00 E= 4.616348D-01 + MO Center= -4.0D-15, -2.8D-15, -3.1D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.828189 1 P s 3 1.387706 1 P s + 14 -0.190802 1 P dxx 17 -0.190802 1 P dyy + 19 -0.190802 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.673022D-01 + MO Center= -1.6D-17, -3.2D-16, -4.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.896614 1 P dyy 19 -0.824171 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 8.673022D-01 + MO Center= -3.4D-16, -3.2D-17, -1.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.995657 1 P dxx 19 -0.558001 1 P dzz + 17 -0.437655 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 8.673022D-01 + MO Center= 3.9D-16, -2.9D-16, -3.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.237704 1 P dxy 16 1.181819 1 P dxz + 18 -0.221343 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.673022D-01 + MO Center= -4.0D-16, -1.7D-16, -2.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.171614 1 P dyz 16 1.020393 1 P dxz + 15 -0.763016 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.673022D-01 + MO Center= 1.1D-16, -1.2D-16, -3.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.256159 1 P dyz 15 0.927243 1 P dxy + 16 -0.744268 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.714632D+00 + MO Center= -9.6D-18, -9.1D-18, -1.7D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.928602 1 P s 14 2.585324 1 P dxx + 17 2.585324 1 P dyy 19 2.585324 1 P dzz + 2 0.626411 1 P s 1 0.202779 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.998299D+01 + MO Center= 9.4D-19, -2.4D-19, -1.3D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996923 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.619693D+00 + MO Center= 5.9D-18, 7.3D-17, 1.3D-16, r^2= 8.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.056203 1 P s 1 0.302655 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.426386D+00 + MO Center= 4.9D-17, -2.4D-17, 2.2D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.870920 1 P px 7 -0.386502 1 P pz + 6 -0.301068 1 P py + + Vector 4 Occ=1.000000D+00 E=-5.426386D+00 + MO Center= 2.4D-17, 1.5D-17, -8.1D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.825626 1 P py 7 -0.561752 1 P pz + + Vector 5 Occ=1.000000D+00 E=-5.426386D+00 + MO Center= -9.7D-17, -7.9D-17, -2.8D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.730464 1 P pz 5 0.488592 1 P px + 6 0.475633 1 P py + + Vector 6 Occ=1.000000D+00 E=-6.118236D-01 + MO Center= -1.8D-15, -1.9D-15, -1.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.508371 1 P s 4 -0.473503 1 P s + 2 0.331781 1 P s + + Vector 7 Occ=0.000000D+00 E= 2.425433D-02 + MO Center= 6.6D-16, -1.7D-16, 2.0D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.571237 1 P pz 10 0.520478 1 P pz + 7 -0.199745 1 P pz 11 -0.160771 1 P px + + Vector 8 Occ=0.000000D+00 E= 2.425433D-02 + MO Center= 1.6D-16, 2.0D-15, -1.2D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.591294 1 P py 9 0.538752 1 P py + 6 -0.206758 1 P py + + Vector 9 Occ=0.000000D+00 E= 2.425433D-02 + MO Center= 1.0D-15, 9.2D-17, -7.2D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 -0.569029 1 P px 8 0.518466 1 P px + 5 -0.198973 1 P px 13 0.161071 1 P pz + + Vector 10 Occ=0.000000D+00 E= 4.337300D-01 + MO Center= 7.8D-17, -8.0D-18, 8.8D-18, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.242150 1 P px 11 1.146474 1 P px + 5 -0.312891 1 P px + + Vector 11 Occ=0.000000D+00 E= 4.337300D-01 + MO Center= 1.6D-16, 7.0D-16, 3.4D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.135156 1 P py 12 1.047721 1 P py + 10 0.505396 1 P pz 13 0.466468 1 P pz + 6 -0.285939 1 P py + + Vector 12 Occ=0.000000D+00 E= 4.337300D-01 + MO Center= -2.2D-17, 6.7D-17, -2.7D-18, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.134819 1 P pz 13 1.047410 1 P pz + 9 -0.505116 1 P py 12 -0.466210 1 P py + 7 -0.285854 1 P pz + + Vector 13 Occ=0.000000D+00 E= 5.250558D-01 + MO Center= -1.7D-16, -6.5D-16, -3.5D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.831215 1 P s 3 1.379862 1 P s + 14 -0.192506 1 P dxx 17 -0.192506 1 P dyy + 19 -0.192506 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.928932D-01 + MO Center= 6.2D-18, 3.3D-17, -2.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.930277 1 P dzz 14 -0.763764 1 P dxx + 15 -0.192011 1 P dxy 17 -0.166513 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 9.928932D-01 + MO Center= 2.0D-16, -2.6D-16, 1.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.248897 1 P dxy 16 -0.919556 1 P dxz + 18 -0.402598 1 P dyz 17 0.356262 1 P dyy + 14 -0.291952 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 9.928932D-01 + MO Center= 1.2D-16, -2.4D-17, -1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.914194 1 P dxy 17 -0.815973 1 P dyy + 14 0.482708 1 P dxx 18 0.368019 1 P dyz + 19 0.333264 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 9.928932D-01 + MO Center= -6.8D-17, -2.4D-16, -4.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.059194 1 P dyz 16 0.945367 1 P dxz + 15 0.640567 1 P dxy 17 0.423680 1 P dyy + 14 -0.306114 1 P dxx + + Vector 18 Occ=0.000000D+00 E= 9.928932D-01 + MO Center= -1.9D-16, 2.2D-16, 9.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.254986 1 P dyz 16 -1.116724 1 P dxz + 15 -0.396626 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.743418D+00 + MO Center= -6.3D-18, -4.8D-18, -2.0D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.926911 1 P s 14 2.585576 1 P dxx + 17 2.585576 1 P dyy 19 2.585576 1 P dzz + 2 0.625586 1 P s 1 0.202600 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 8 7 10 + overlap 1.000 1.000 0.920 0.753 0.753 1.000 0.782 0.825 0.644 0.940 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 16 14 18 15 18 19 + overlap 0.780 0.813 1.000 0.738 0.799 0.691 0.777 0.684 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7501 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.73E-4 2.77E-4 2.79E-4 4.65E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.52E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.24 0.24 0.25 0.25 0.25 0.25 4.14E-2 0.0 0.0 0.0 +dft:xcrho 36 57 78 9.40E-2 9.65E-2 9.80E-2 9.49E-2 9.60E-2 9.79E-2 1.25E-3 0.0 0.0 0.0 +dft:tabcd 36 57 78 5.60E-2 5.90E-2 6.20E-2 5.90E-2 6.04E-2 6.23E-2 7.98E-4 0.0 0.0 0.0 +dft:ebf 36 57 78 2.30E-2 2.45E-2 2.60E-2 2.35E-2 2.39E-2 2.50E-2 3.21E-4 0.0 0.0 0.0 +dft:excf 36 57 78 2.30E-2 2.62E-2 2.90E-2 2.56E-2 2.65E-2 2.73E-2 3.50E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.49E-4 8.51E-4 8.53E-4 6.56E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.41E-5 4.62E-5 4.91E-5 8.19E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.20E-3 1.20E-3 1.20E-3 9.99E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 5.00E-3 4.37E-3 4.38E-3 4.38E-3 7.30E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.24 0.24 0.25 0.25 0.25 0.25 4.15E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.00E-3 3.00E-3 2.58E-3 2.65E-3 2.68E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.25E-3 6.00E-3 5.99E-3 6.01E-3 6.02E-3 6.02E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.28 0.28 0.28 0.29 0.29 0.29 0.29 0.0 0.0 0.0 +dft:total 1 1 1 0.29 0.29 0.29 0.30 0.30 0.30 0.30 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 7.56D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + Bc95 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + B95 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 16.5 + Time prior to 1st pass: 16.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2332773467 -3.41D+02 1.77D-02 2.89D-02 16.6 + 3.85D-03 1.70D-03 + d= 0,ls=0.0,diis 2 -341.2535307987 -2.03D-02 3.19D-03 1.01D-03 16.6 + 3.29D-03 1.14D-03 + d= 0,ls=0.0,diis 3 -341.2545428545 -1.01D-03 1.30D-03 7.36D-05 16.7 + 1.65D-03 1.25D-04 + d= 0,ls=0.0,diis 4 -341.2547031280 -1.60D-04 2.47D-04 2.08D-06 16.7 + 4.32D-04 6.59D-06 + d= 0,ls=0.0,diis 5 -341.2547098325 -6.70D-06 3.15D-05 6.87D-08 16.7 + 3.02D-05 2.84D-08 + d= 0,ls=0.0,diis 6 -341.2547098848 -5.22D-08 2.87D-06 5.84D-10 16.8 + 6.35D-07 4.91D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.254709884758 + One electron energy = -471.658232559306 + Coulomb energy = 153.611381603836 + Exchange-Corr. energy = -23.207858929288 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990378 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.999044D+01 + MO Center= -2.4D-18, -3.7D-18, -4.7D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996953 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.548983D+00 + MO Center= 6.2D-17, -9.7D-18, 1.0D-16, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050983 1 P s 1 0.300755 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.455091D+00 + MO Center= -1.3D-17, 1.2D-17, -2.5D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.990875 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.455091D+00 + MO Center= -1.0D-17, -6.2D-17, -2.0D-16, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.959906 1 P pz 6 0.273483 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.455091D+00 + MO Center= 6.2D-17, 6.7D-17, -2.3D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.952387 1 P py 7 -0.275684 1 P pz + + Vector 6 Occ=1.000000D+00 E=-8.481546D-01 + MO Center= -6.8D-17, -5.9D-17, -1.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.569922 1 P s 4 -0.451606 1 P s + 2 0.344994 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.062448D-01 + MO Center= 1.3D-16, 1.4D-17, 9.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.768835 1 P pz 13 -0.323261 1 P pz + 7 -0.262193 1 P pz 9 -0.198405 1 P py + + Vector 8 Occ=1.000000D+00 E=-4.062448D-01 + MO Center= 2.9D-16, 3.2D-16, -6.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.704976 1 P py 8 0.323840 1 P px + 12 -0.296411 1 P py 6 -0.240415 1 P py + 10 0.171087 1 P pz + + Vector 9 Occ=1.000000D+00 E=-4.062448D-01 + MO Center= 1.1D-17, -1.8D-17, 6.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.724983 1 P px 9 -0.307861 1 P py + 11 -0.304823 1 P px 5 -0.247238 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.381050D-01 + MO Center= -8.0D-17, -4.5D-17, -8.0D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.086615 1 P pz 10 0.956355 1 P pz + 11 0.608229 1 P px 8 0.535316 1 P px + 7 -0.228399 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.381050D-01 + MO Center= -1.7D-16, -2.3D-16, 4.3D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.088733 1 P px 8 0.958219 1 P px + 13 -0.604559 1 P pz 10 -0.532087 1 P pz + 5 -0.228844 1 P px + + Vector 12 Occ=0.000000D+00 E= 3.381050D-01 + MO Center= -8.6D-18, -4.6D-16, 4.9D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.243172 1 P py 9 1.094145 1 P py + 6 -0.261306 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.953063D-01 + MO Center= 7.7D-18, 4.0D-16, -9.0D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.836918 1 P s 3 1.447984 1 P s + 14 -0.159464 1 P dxx 17 -0.159464 1 P dyy + 19 -0.159464 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.136864D-01 + MO Center= 1.7D-16, 1.7D-16, 1.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.906732 1 P dxx 17 -0.803752 1 P dyy + 15 0.190156 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 8.136864D-01 + MO Center= -7.2D-18, 6.1D-17, -3.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.959152 1 P dzz 17 -0.591145 1 P dyy + 14 -0.368007 1 P dxx 15 -0.351875 1 P dxy + 16 -0.249693 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 8.136864D-01 + MO Center= 2.9D-16, 4.1D-16, 2.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.445220 1 P dxy 16 0.639125 1 P dxz + 18 -0.564619 1 P dyz 19 0.231439 1 P dzz + 14 -0.192156 1 P dxx + + Vector 17 Occ=0.000000D+00 E= 8.136864D-01 + MO Center= 4.3D-17, 1.7D-17, 3.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.533217 1 P dyz 15 0.706424 1 P dxy + 16 -0.351303 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 8.136864D-01 + MO Center= 5.7D-16, 4.1D-16, -5.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.549102 1 P dxz 18 0.571048 1 P dyz + 15 -0.502324 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.539216D+00 + MO Center= -7.3D-19, 2.5D-18, -1.3D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.905663 1 P s 14 2.588255 1 P dxx + 17 2.588255 1 P dyy 19 2.588255 1 P dzz + 2 0.626719 1 P s 1 0.202303 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.996845D+01 + MO Center= -7.9D-19, -3.9D-19, 2.2D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997034 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.528495D+00 + MO Center= -5.3D-17, 1.4D-17, -1.0D-17, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050943 1 P s 1 0.300513 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.416166D+00 + MO Center= 6.6D-19, 6.9D-18, -4.3D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.987516 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.416166D+00 + MO Center= 5.3D-18, -2.0D-17, 2.7D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.883422 1 P pz 6 -0.460752 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.416166D+00 + MO Center= -2.4D-17, -3.3D-17, 4.6D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.880381 1 P py 7 0.450807 1 P pz + + Vector 6 Occ=1.000000D+00 E=-6.063625D-01 + MO Center= -1.7D-16, -5.3D-17, 1.5D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.573600 1 P s 4 -0.490825 1 P s + 2 0.345734 1 P s + + Vector 7 Occ=0.000000D+00 E= 2.445002D-03 + MO Center= -1.1D-16, -3.3D-17, -2.4D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.527212 1 P py 9 -0.403709 1 P py + 13 0.271352 1 P pz 11 -0.239945 1 P px + 10 -0.207786 1 P pz 8 0.183736 1 P px + 6 0.161938 1 P py + + Vector 8 Occ=0.000000D+00 E= 2.445002D-03 + MO Center= 3.9D-17, -2.1D-17, -8.0D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.501340 1 P pz 10 -0.383898 1 P pz + 12 -0.346482 1 P py 9 0.265316 1 P py + 11 -0.194336 1 P px 7 0.153991 1 P pz + + Vector 9 Occ=0.000000D+00 E= 2.445002D-03 + MO Center= 1.4D-16, 1.2D-17, 8.2D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.560195 1 P px 8 -0.428965 1 P px + 13 0.290145 1 P pz 10 -0.222177 1 P pz + 5 0.172069 1 P px + + Vector 10 Occ=0.000000D+00 E= 4.118658D-01 + MO Center= 5.3D-16, 5.3D-17, 7.7D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.163198 1 P pz 13 1.032725 1 P pz + 8 0.488665 1 P px 11 0.433853 1 P px + 7 -0.298489 1 P pz + + Vector 11 Occ=0.000000D+00 E= 4.118658D-01 + MO Center= -9.0D-16, -2.6D-16, 8.0D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.161732 1 P px 11 1.031423 1 P px + 10 -0.480624 1 P pz 13 -0.426714 1 P pz + 5 -0.298113 1 P px + + Vector 12 Occ=0.000000D+00 E= 4.118658D-01 + MO Center= -3.7D-18, -1.2D-15, -1.3D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.255360 1 P py 12 1.114549 1 P py + 6 -0.322139 1 P py + + Vector 13 Occ=0.000000D+00 E= 4.310251D-01 + MO Center= 4.8D-16, 1.3D-15, -1.5D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.826753 1 P s 3 1.425722 1 P s + 14 -0.175104 1 P dxx 17 -0.175104 1 P dyy + 19 -0.175104 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.390260D-01 + MO Center= -6.5D-16, 6.2D-17, 3.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.918053 1 P dxx 17 -0.799206 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 9.390260D-01 + MO Center= -2.1D-16, -2.1D-17, -2.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.991990 1 P dzz 17 -0.599838 1 P dyy + 14 -0.392152 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 9.390260D-01 + MO Center= 2.7D-16, -3.1D-17, -5.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.632612 1 P dxy 18 -0.442315 1 P dyz + 16 -0.369352 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 9.390260D-01 + MO Center= 8.2D-18, -1.3D-17, -1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.322875 1 P dxz 18 -1.115569 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 9.390260D-01 + MO Center= -2.2D-16, -2.2D-16, -1.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.248811 1 P dyz 16 1.050426 1 P dxz + 15 0.575946 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.585507D+00 + MO Center= -3.7D-18, -7.8D-18, 1.2D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.910813 1 P s 14 2.587459 1 P dxx + 17 2.587459 1 P dyy 19 2.587459 1 P dzz + 2 0.626103 1 P s 1 0.202506 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 7 7 10 + overlap 1.000 1.000 0.970 0.722 0.701 1.000 0.855 0.648 0.694 0.955 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.949 0.949 1.000 0.990 0.957 0.789 0.728 0.681 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.68E-4 2.71E-4 2.73E-4 4.55E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.50E-2 2.60E-2 2.64E-2 2.64E-2 2.64E-2 2.64E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.25 0.26 0.26 0.26 0.26 0.26 4.34E-2 0.0 0.0 0.0 +dft:xcrho 36 57 78 9.50E-2 9.65E-2 9.80E-2 9.45E-2 9.58E-2 9.69E-2 1.24E-3 0.0 0.0 0.0 +dft:tabcd 36 57 78 5.50E-2 5.80E-2 6.20E-2 5.82E-2 5.96E-2 6.21E-2 7.96E-4 0.0 0.0 0.0 +dft:ebf 36 57 78 2.00E-2 2.27E-2 2.80E-2 2.35E-2 2.40E-2 2.50E-2 3.20E-4 0.0 0.0 0.0 +dft:excf 36 57 78 3.60E-2 3.85E-2 4.10E-2 3.72E-2 3.88E-2 4.09E-2 5.24E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 8.69E-4 8.74E-4 8.75E-4 6.73E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.46E-5 4.68E-5 4.96E-5 8.27E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.17E-3 1.18E-3 1.18E-3 9.81E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.00E-3 2.00E-3 4.06E-3 4.06E-3 4.06E-3 6.76E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.25 0.26 0.26 0.26 0.26 0.26 4.35E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 7.50E-4 1.00E-3 2.56E-3 2.64E-3 2.67E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 4.75E-3 6.00E-3 5.92E-3 5.94E-3 5.94E-3 5.94E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.29 0.30 0.30 0.30 0.30 0.30 0.30 0.0 0.0 0.0 +dft:total 1 1 1 0.30 0.30 0.31 0.31 0.31 0.31 0.31 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.51D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cpw6b95 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F T F F F 1.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + PW6B95 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 16.8 + Time prior to 1st pass: 16.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2470369865 -3.41D+02 1.77D-02 2.89D-02 16.9 + 3.88D-03 1.69D-03 + d= 0,ls=0.0,diis 2 -341.2673539517 -2.03D-02 3.19D-03 1.00D-03 16.9 + 3.31D-03 1.15D-03 + d= 0,ls=0.0,diis 3 -341.2683720241 -1.02D-03 1.31D-03 7.41D-05 17.0 + 1.65D-03 1.25D-04 + d= 0,ls=0.0,diis 4 -341.2685325437 -1.61D-04 2.44D-04 2.04D-06 17.0 + 4.25D-04 6.35D-06 + d= 0,ls=0.0,diis 5 -341.2685389720 -6.43D-06 3.11D-05 6.69D-08 17.1 + 2.95D-05 2.73D-08 + d= 0,ls=0.0,diis 6 -341.2685390221 -5.01D-08 2.83D-06 5.66D-10 17.1 + 6.15D-07 4.69D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.268539022105 + One electron energy = -471.660841420697 + Coulomb energy = 153.614155385453 + Exchange-Corr. energy = -23.221852986861 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990392 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.999160D+01 + MO Center= 2.5D-18, 6.4D-19, 1.4D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996955 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.549162D+00 + MO Center= 5.7D-17, 4.2D-17, -8.8D-17, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050966 1 P s 1 0.300746 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.455522D+00 + MO Center= -1.5D-18, -5.0D-17, -4.4D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.956814 1 P py 7 -0.222839 1 P pz + 5 0.179630 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.455522D+00 + MO Center= 4.4D-17, 3.4D-17, 7.5D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.846318 1 P pz 5 0.520863 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.455522D+00 + MO Center= -4.5D-17, 4.2D-17, 7.5D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.832978 1 P px 7 -0.481150 1 P pz + 6 -0.268439 1 P py + + Vector 6 Occ=1.000000D+00 E=-8.483982D-01 + MO Center= 9.9D-17, 6.8D-17, -1.5D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.571004 1 P s 4 -0.451265 1 P s + 2 0.345097 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.065056D-01 + MO Center= -4.3D-17, -5.4D-17, -8.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.616398 1 P px 9 -0.358275 1 P py + 10 -0.350922 1 P pz 11 -0.258926 1 P px + 5 -0.210194 1 P px 12 0.150498 1 P py + + Vector 8 Occ=1.000000D+00 E=-4.065056D-01 + MO Center= 4.5D-16, 3.5D-16, -1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.701026 1 P py 8 0.367566 1 P px + 12 -0.294475 1 P py 6 -0.239052 1 P py + 11 -0.154401 1 P px + + Vector 9 Occ=1.000000D+00 E=-4.065056D-01 + MO Center= 3.1D-16, -1.4D-16, -2.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.709504 1 P pz 8 0.341178 1 P px + 13 -0.298036 1 P pz 7 -0.241943 1 P pz + + Vector 10 Occ=0.000000D+00 E= 3.377092D-01 + MO Center= 3.5D-16, -4.5D-16, 2.2D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.879599 1 P px 12 -0.883465 1 P py + 8 0.774015 1 P px 9 -0.777417 1 P py + 5 -0.184846 1 P px 6 0.185659 1 P py + + Vector 11 Occ=0.000000D+00 E= 3.377092D-01 + MO Center= -4.5D-16, -4.9D-16, 1.4D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.884232 1 P px 12 0.879904 1 P py + 8 0.778093 1 P px 9 0.774284 1 P py + 5 -0.185820 1 P px 6 -0.184910 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.377092D-01 + MO Center= -1.0D-16, -1.5D-16, 2.3D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.246644 1 P pz 10 1.097002 1 P pz + 7 -0.261980 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.947100D-01 + MO Center= 2.4D-16, 7.6D-16, -1.7D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837002 1 P s 3 1.448467 1 P s + 14 -0.159200 1 P dxx 17 -0.159200 1 P dyy + 19 -0.159200 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.131635D-01 + MO Center= -1.4D-18, 2.1D-16, -3.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.671069 1 P dyz 14 0.222825 1 P dxx + 15 0.183858 1 P dxy 16 0.157213 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 8.131635D-01 + MO Center= 4.7D-16, 4.3D-17, 2.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.210880 1 P dxy 16 1.195480 1 P dxz + 18 -0.214663 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 8.131635D-01 + MO Center= 4.9D-17, 8.2D-17, 3.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.928707 1 P dzz 17 -0.581093 1 P dyy + 15 -0.519407 1 P dxy 14 -0.347614 1 P dxx + 16 0.235582 1 P dxz 18 0.180878 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.131635D-01 + MO Center= 4.5D-16, -7.6D-17, -1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.792074 1 P dxx 17 -0.795186 1 P dyy + 16 -0.460085 1 P dxz 15 0.411721 1 P dxy + 18 -0.315251 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 8.131635D-01 + MO Center= -1.1D-17, 6.4D-16, -6.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -1.130899 1 P dxz 15 1.029887 1 P dxy + 14 -0.443245 1 P dxx 19 0.323665 1 P dzz + 18 0.171317 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.537569D+00 + MO Center= 2.1D-17, 2.5D-19, -9.6D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.905443 1 P s 14 2.588276 1 P dxx + 17 2.588276 1 P dyy 19 2.588276 1 P dzz + 2 0.626692 1 P s 1 0.202290 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.996960D+01 + MO Center= 1.2D-18, -1.6D-18, -1.6D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997036 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.528704D+00 + MO Center= 1.3D-17, -2.6D-17, 1.2D-16, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050919 1 P s 1 0.300502 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.416626D+00 + MO Center= -7.6D-17, 8.1D-18, -2.5D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.991234 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.416626D+00 + MO Center= -2.3D-17, -5.6D-17, -6.6D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.854868 1 P pz 6 0.514767 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.416626D+00 + MO Center= -2.8D-17, -1.1D-18, 9.8D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.849560 1 P py 7 -0.510718 1 P pz + + Vector 6 Occ=1.000000D+00 E=-6.068884D-01 + MO Center= -1.9D-16, 3.7D-17, 1.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.574135 1 P s 4 -0.491351 1 P s + 2 0.345838 1 P s + + Vector 7 Occ=0.000000D+00 E= 1.357566D-03 + MO Center= 9.1D-17, -1.3D-17, -2.3D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.545282 1 P pz 10 -0.414494 1 P pz + 11 -0.335105 1 P px 8 0.254729 1 P px + 7 0.166533 1 P pz + + Vector 8 Occ=0.000000D+00 E= 1.357566D-03 + MO Center= 4.5D-17, -4.6D-18, -1.2D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.540516 1 P px 8 -0.410872 1 P px + 13 0.321982 1 P pz 10 -0.244753 1 P pz + 5 0.165078 1 P px + + Vector 9 Occ=0.000000D+00 E= 1.357566D-03 + MO Center= -4.7D-17, -8.8D-17, 2.9D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.627590 1 P py 9 -0.477061 1 P py + 6 0.191671 1 P py + + Vector 10 Occ=0.000000D+00 E= 4.104222D-01 + MO Center= 5.4D-17, -1.7D-16, 1.8D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.259100 1 P py 12 1.116060 1 P py + 6 -0.323233 1 P py + + Vector 11 Occ=0.000000D+00 E= 4.104222D-01 + MO Center= -4.6D-15, 1.5D-16, 1.1D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.239325 1 P px 11 1.098531 1 P px + 5 -0.318156 1 P px 10 -0.229158 1 P pz + 13 -0.203124 1 P pz + + Vector 12 Occ=0.000000D+00 E= 4.104222D-01 + MO Center= 1.1D-16, 5.4D-17, 4.0D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.242879 1 P pz 13 1.101682 1 P pz + 7 -0.319069 1 P pz 8 0.225280 1 P px + 11 0.199687 1 P px + + Vector 13 Occ=0.000000D+00 E= 4.289955D-01 + MO Center= 4.6D-15, -3.3D-16, -1.5D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.826610 1 P s 3 1.425556 1 P s + 14 -0.175254 1 P dxx 17 -0.175254 1 P dyy + 19 -0.175254 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.381700D-01 + MO Center= -3.9D-16, -6.3D-19, 7.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.908060 1 P dxx 19 -0.814357 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 9.381700D-01 + MO Center= 3.3D-16, 2.7D-16, -3.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.988530 1 P dyy 19 -0.574398 1 P dzz + 14 -0.414133 1 P dxx 15 0.169567 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 9.381700D-01 + MO Center= 2.2D-16, 2.2D-16, -2.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.161844 1 P dxy 16 -0.898207 1 P dxz + 18 -0.900929 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 9.381700D-01 + MO Center= 9.4D-17, -1.7D-16, 2.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.406100 1 P dxz 18 -0.938890 1 P dyz + 15 0.369309 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 9.381700D-01 + MO Center= -9.2D-17, -1.1D-16, -4.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.218175 1 P dxy 18 1.142288 1 P dyz + 16 0.445197 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.583761D+00 + MO Center= -8.2D-18, 5.4D-18, 1.1D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.910804 1 P s 14 2.587453 1 P dxx + 17 2.587453 1 P dyy 19 2.587453 1 P dzz + 2 0.626081 1 P s 1 0.202505 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 9 8 11 + overlap 1.000 1.000 0.909 0.781 0.834 1.000 0.785 0.789 0.757 0.729 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 18 17 15 15 16 19 + overlap 0.738 0.954 1.000 0.747 0.772 0.681 0.703 0.687 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.63E-4 2.66E-4 2.69E-4 4.48E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.50E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.25 0.26 0.26 0.26 0.26 0.26 4.34E-2 0.0 0.0 0.0 +dft:xcrho 36 57 78 8.90E-2 9.67E-2 0.10 9.45E-2 9.58E-2 9.68E-2 1.24E-3 0.0 0.0 0.0 +dft:tabcd 36 57 78 5.00E-2 5.87E-2 6.50E-2 5.62E-2 5.95E-2 6.20E-2 7.95E-4 0.0 0.0 0.0 +dft:ebf 36 57 78 1.90E-2 2.15E-2 2.40E-2 2.30E-2 2.39E-2 2.49E-2 3.19E-4 0.0 0.0 0.0 +dft:excf 36 57 78 3.70E-2 3.87E-2 4.00E-2 3.73E-2 3.88E-2 4.08E-2 5.23E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 8.56E-4 8.58E-4 8.61E-4 6.62E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.67E-5 4.76E-5 4.91E-5 8.19E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.17E-3 1.18E-3 1.18E-3 9.80E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 4.05E-3 4.05E-3 4.05E-3 6.76E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.25 0.26 0.26 0.26 0.26 0.26 4.35E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.00E-3 3.00E-3 2.57E-3 2.65E-3 2.68E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 6.00E-3 5.93E-3 5.95E-3 5.95E-3 5.95E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.29 0.29 0.30 0.30 0.30 0.30 0.30 0.0 0.0 0.0 +dft:total 1 1 1 0.30 0.30 0.31 0.31 0.31 0.31 0.31 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 7.56D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cpwb6k uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F T F F F 1.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + PWB6K Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 17.1 + Time prior to 1st pass: 17.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2173870058 -3.41D+02 1.76D-02 2.89D-02 17.2 + 3.83D-03 1.71D-03 + d= 0,ls=0.0,diis 2 -341.2375654449 -2.02D-02 3.20D-03 1.01D-03 17.2 + 3.28D-03 1.13D-03 + d= 0,ls=0.0,diis 3 -341.2385761195 -1.01D-03 1.29D-03 7.32D-05 17.3 + 1.64D-03 1.25D-04 + d= 0,ls=0.0,diis 4 -341.2387361112 -1.60D-04 2.51D-04 2.12D-06 17.3 + 4.39D-04 6.80D-06 + d= 0,ls=0.0,diis 5 -341.2387430597 -6.95D-06 3.18D-05 7.02D-08 17.4 + 3.08D-05 2.94D-08 + d= 0,ls=0.0,diis 6 -341.2387431137 -5.40D-08 2.92D-06 6.02D-10 17.4 + 6.48D-07 5.06D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.238743113734 + One electron energy = -471.653959967031 + Coulomb energy = 153.606862717818 + Exchange-Corr. energy = -23.191645864522 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990364 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.998953D+01 + MO Center= -7.4D-19, 1.8D-18, 2.6D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996951 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.549017D+00 + MO Center= 5.1D-17, -3.8D-17, -5.0D-17, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051027 1 P s 1 0.300775 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.454560D+00 + MO Center= 2.1D-17, 6.2D-17, 1.3D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.966810 1 P py 5 0.243609 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.454560D+00 + MO Center= -4.4D-18, -2.6D-17, 2.7D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.963297 1 P px 6 -0.248077 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.454560D+00 + MO Center= 2.5D-20, -1.6D-19, 4.1D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993034 1 P pz + + Vector 6 Occ=1.000000D+00 E=-8.479697D-01 + MO Center= 1.1D-16, 2.0D-16, 9.3D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.568000 1 P s 4 -0.452087 1 P s + 2 0.344798 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.059462D-01 + MO Center= 4.3D-17, -2.5D-16, -9.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.740032 1 P py 12 -0.311471 1 P py + 8 -0.288325 1 P px 6 -0.252383 1 P py + + Vector 8 Occ=1.000000D+00 E=-4.059462D-01 + MO Center= -1.1D-16, 3.2D-16, 2.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.712943 1 P px 11 -0.300070 1 P px + 9 0.277133 1 P py 5 -0.243145 1 P px + 10 0.213757 1 P pz + + Vector 9 Occ=1.000000D+00 E=-4.059462D-01 + MO Center= 2.6D-17, 8.6D-17, -1.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.764909 1 P pz 13 -0.321942 1 P pz + 7 -0.260868 1 P pz 8 -0.198403 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.387599D-01 + MO Center= -4.4D-16, 4.4D-17, -1.8D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.125454 1 P px 8 0.990736 1 P px + 13 0.390099 1 P pz 12 -0.370185 1 P py + 10 0.343404 1 P pz 9 -0.325874 1 P py + 5 -0.236610 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.387599D-01 + MO Center= -1.7D-16, -9.1D-17, 2.9D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.125968 1 P pz 10 0.991188 1 P pz + 11 -0.473435 1 P px 8 -0.416764 1 P px + 12 -0.252818 1 P py 7 -0.236718 1 P pz + 9 -0.222556 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.387599D-01 + MO Center= -1.5D-16, -4.4D-16, -1.3D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.164005 1 P py 9 1.024672 1 P py + 13 0.368619 1 P pz 10 0.324495 1 P pz + 11 0.255096 1 P px 6 -0.244715 1 P py + 8 0.224561 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.963538D-01 + MO Center= 5.7D-16, 2.8D-16, -2.0D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.836799 1 P s 3 1.447002 1 P s + 14 -0.159968 1 P dxx 17 -0.159968 1 P dyy + 19 -0.159968 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.145600D-01 + MO Center= -3.0D-17, 3.6D-18, 2.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.963880 1 P dyy 14 -0.691304 1 P dxx + 19 -0.272576 1 P dzz 15 -0.182730 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 8.145600D-01 + MO Center= 4.5D-17, 4.3D-17, 2.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.939488 1 P dzz 14 -0.692444 1 P dxx + 16 0.276696 1 P dxz 18 -0.264025 1 P dyz + 17 -0.247045 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 8.145600D-01 + MO Center= 9.2D-18, 3.6D-16, -3.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.249657 1 P dxz 15 -1.078915 1 P dxy + 18 0.480786 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.145600D-01 + MO Center= -2.2D-18, 1.0D-16, -3.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.437227 1 P dyz 15 0.889898 1 P dxy + 16 0.260477 1 P dxz 14 -0.154722 1 P dxx + + Vector 18 Occ=0.000000D+00 E= 8.145600D-01 + MO Center= 3.9D-16, 1.6D-16, 4.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.137505 1 P dxz 15 1.001597 1 P dxy + 18 -0.793386 1 P dyz 19 -0.156397 1 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.542433D+00 + MO Center= 1.1D-17, 3.0D-18, 7.0D-18, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.906083 1 P s 14 2.588214 1 P dxx + 17 2.588214 1 P dyy 19 2.588214 1 P dzz + 2 0.626757 1 P s 1 0.202323 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.996755D+01 + MO Center= -3.4D-18, 1.5D-20, -8.1D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997032 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.528558D+00 + MO Center= 2.8D-18, -3.0D-17, -1.9D-18, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050974 1 P s 1 0.300528 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.415671D+00 + MO Center= -4.2D-17, 7.5D-17, -1.1D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.831594 1 P py 5 0.531126 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.415671D+00 + MO Center= 3.4D-17, 6.3D-17, -8.2D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.839144 1 P px 6 -0.539672 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.415671D+00 + MO Center= -2.5D-17, 2.1D-19, -2.0D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.986515 1 P pz + + Vector 6 Occ=1.000000D+00 E=-6.056262D-01 + MO Center= -4.4D-17, -2.2D-16, -4.8D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.573190 1 P s 4 -0.490729 1 P s + 2 0.345671 1 P s + + Vector 7 Occ=0.000000D+00 E= 3.573516D-03 + MO Center= -1.7D-17, -8.0D-18, 7.6D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.625689 1 P pz 10 -0.480703 1 P pz + 7 0.192687 1 P pz + + Vector 8 Occ=0.000000D+00 E= 3.573516D-03 + MO Center= 2.2D-17, 5.8D-17, 2.8D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.565707 1 P px 8 -0.434620 1 P px + 12 0.278777 1 P py 9 -0.214178 1 P py + 5 0.174215 1 P px + + Vector 9 Occ=0.000000D+00 E= 3.573516D-03 + MO Center= -1.9D-16, 9.6D-17, 3.2D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.562847 1 P py 9 -0.432422 1 P py + 11 -0.291571 1 P px 8 0.224007 1 P px + 6 0.173334 1 P py + + Vector 10 Occ=0.000000D+00 E= 4.133256D-01 + MO Center= -1.2D-16, -8.4D-16, -4.1D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.234561 1 P pz 13 1.096884 1 P pz + 7 -0.316742 1 P pz 9 0.267268 1 P py + 12 0.237463 1 P py + + Vector 11 Occ=0.000000D+00 E= 4.133256D-01 + MO Center= -3.8D-18, -2.4D-15, 7.9D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.234108 1 P py 12 1.096481 1 P py + 6 -0.316626 1 P py 10 -0.267158 1 P pz + 13 -0.237364 1 P pz + + Vector 12 Occ=0.000000D+00 E= 4.133256D-01 + MO Center= -1.6D-15, -3.3D-17, -8.3D-17, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.262693 1 P px 11 1.121879 1 P px + 5 -0.323960 1 P px + + Vector 13 Occ=0.000000D+00 E= 4.330240D-01 + MO Center= 1.2D-15, 2.9D-15, 3.7D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.826780 1 P s 3 1.425956 1 P s + 14 -0.174987 1 P dxx 17 -0.174987 1 P dyy + 19 -0.174987 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.406751D-01 + MO Center= -4.1D-17, -3.1D-17, 1.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.905127 1 P dzz 17 -0.815271 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 9.406751D-01 + MO Center= 5.8D-16, 2.3D-16, 6.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.972089 1 P dxx 17 -0.565392 1 P dyy + 19 -0.406697 1 P dzz 18 -0.284679 1 P dyz + 16 0.184192 1 P dxz 15 0.158044 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 9.406751D-01 + MO Center= 2.1D-16, -6.2D-17, -2.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.492021 1 P dxz 15 0.597252 1 P dxy + 18 -0.564476 1 P dyz 14 -0.179093 1 P dxx + + Vector 17 Occ=0.000000D+00 E= 9.406751D-01 + MO Center= 1.0D-16, -2.6D-16, 1.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.615059 1 P dxy 16 -0.573868 1 P dxz + 18 0.217094 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 9.406751D-01 + MO Center= -3.4D-17, -1.2D-16, -4.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.597537 1 P dyz 16 0.636481 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.588264D+00 + MO Center= 9.5D-18, 6.7D-18, -1.3D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.910792 1 P s 14 2.587464 1 P dxx + 17 2.587464 1 P dyy 19 2.587464 1 P dzz + 2 0.626086 1 P s 1 0.202499 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 8 7 12 + overlap 1.000 1.000 0.928 0.944 0.969 1.000 0.955 0.958 0.951 0.863 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 11 13 15 14 17 18 16 19 + overlap 0.812 0.816 1.000 0.741 0.749 0.791 0.808 0.905 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.68E-4 2.71E-4 2.72E-4 4.54E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.57E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.25 0.25 0.26 0.26 0.26 0.26 4.32E-2 0.0 0.0 0.0 +dft:xcrho 48 57 72 9.40E-2 9.65E-2 0.10 9.29E-2 9.55E-2 9.75E-2 1.35E-3 0.0 0.0 0.0 +dft:tabcd 48 57 72 5.40E-2 5.72E-2 5.90E-2 5.81E-2 5.94E-2 6.10E-2 8.47E-4 0.0 0.0 0.0 +dft:ebf 48 57 72 2.20E-2 2.35E-2 2.50E-2 2.35E-2 2.40E-2 2.44E-2 3.38E-4 0.0 0.0 0.0 +dft:excf 48 57 72 3.70E-2 3.87E-2 4.00E-2 3.72E-2 3.88E-2 4.01E-2 5.57E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 8.51E-4 8.53E-4 8.56E-4 6.58E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.72E-5 5.08E-5 8.46E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.50E-3 3.00E-3 1.20E-3 1.20E-3 1.20E-3 1.00E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.25E-3 5.00E-3 4.07E-3 4.07E-3 4.07E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.25 0.25 0.26 0.26 0.26 0.26 4.33E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 2.00E-3 3.00E-3 2.56E-3 2.64E-3 2.67E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.50E-3 6.00E-3 5.94E-3 5.96E-3 5.96E-3 5.96E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.29 0.29 0.30 0.30 0.30 0.30 0.30 0.0 0.0 0.0 +dft:total 1 1 1 0.29 0.30 0.30 0.31 0.31 0.31 0.31 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 7.56D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cvs98 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F T F F F 1.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VS98 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 17.5 + Time prior to 1st pass: 17.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.3196907363 -3.41D+02 1.87D-02 4.22D-02 17.5 + 5.50D-03 4.54D-03 + d= 0,ls=0.0,diis 2 -341.3412497523 -2.16D-02 2.83D-03 1.02D-03 17.5 + 2.99D-03 9.96D-04 + d= 0,ls=0.0,diis 3 -341.3420026267 -7.53D-04 8.95D-04 4.50D-05 17.6 + 1.28D-03 8.48D-05 + d= 0,ls=0.0,diis 4 -341.3420978388 -9.52D-05 2.24D-04 1.93D-06 17.6 + 4.04D-04 5.41D-06 + d= 0,ls=0.0,diis 5 -341.3421030397 -5.20D-06 2.36D-05 4.42D-08 17.7 + 3.06D-05 3.28D-08 + d= 0,ls=0.0,diis 6 -341.3421030720 -3.23D-08 2.90D-06 6.62D-10 17.7 + 6.03D-07 2.72D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.342103071958 + One electron energy = -471.683999761207 + Coulomb energy = 153.645545948715 + Exchange-Corr. energy = -23.303649259466 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990127 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.998499D+01 + MO Center= -5.1D-18, 4.3D-18, 1.4D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997082 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.545037D+00 + MO Center= -5.2D-18, 1.0D-16, 9.8D-18, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.054371 1 P s 1 0.301646 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.433561D+00 + MO Center= 6.7D-17, -6.4D-17, 2.7D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.836815 1 P py 7 -0.394058 1 P pz + 5 -0.379680 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.433561D+00 + MO Center= -3.0D-17, 3.0D-17, 2.0D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.802985 1 P px 7 -0.589390 1 P pz + + Vector 5 Occ=1.000000D+00 E=-5.433561D+00 + MO Center= -1.5D-17, -7.2D-17, -4.2D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.705008 1 P pz 6 0.540284 1 P py + 5 0.459082 1 P px + + Vector 6 Occ=1.000000D+00 E=-8.542086D-01 + MO Center= -1.5D-16, -1.9D-16, 7.7D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.517004 1 P s 4 -0.449856 1 P s + 2 0.335411 1 P s + + Vector 7 Occ=1.000000D+00 E=-4.089257D-01 + MO Center= 2.0D-16, 8.1D-17, 6.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.709161 1 P pz 13 -0.303129 1 P pz + 9 0.291775 1 P py 7 -0.240189 1 P pz + 8 0.193560 1 P px + + Vector 8 Occ=1.000000D+00 E=-4.089257D-01 + MO Center= 2.3D-16, 4.2D-16, -2.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.552563 1 P px 9 0.454072 1 P py + 10 -0.337640 1 P pz 11 -0.236191 1 P px + 12 -0.194092 1 P py 5 -0.187150 1 P px + 6 -0.153792 1 P py + + Vector 9 Occ=1.000000D+00 E=-4.089257D-01 + MO Center= -1.2D-17, -1.5D-16, 9.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.578095 1 P py 8 0.531711 1 P px + 12 0.247105 1 P py 11 -0.227278 1 P px + 6 0.195797 1 P py 5 -0.180087 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.148407D-01 + MO Center= -1.2D-16, 4.5D-17, -1.8D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.153761 1 P pz 10 1.018717 1 P pz + 12 -0.456789 1 P py 9 -0.403324 1 P py + 7 -0.241609 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.148407D-01 + MO Center= -1.7D-16, -9.7D-16, -3.2D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.157720 1 P py 9 1.022213 1 P py + 13 0.446676 1 P pz 10 0.394394 1 P pz + 6 -0.242438 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.148407D-01 + MO Center= -1.8D-16, -1.8D-16, 1.4D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.235456 1 P px 8 1.090850 1 P px + 5 -0.258716 1 P px 13 -0.150402 1 P pz + + Vector 13 Occ=0.000000D+00 E= 4.071685D-01 + MO Center= 1.2D-16, 7.6D-16, 3.1D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837222 1 P s 3 1.383885 1 P s + 14 -0.187184 1 P dxx 17 -0.187184 1 P dyy + 19 -0.187184 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.204668D-01 + MO Center= 2.7D-17, 2.7D-16, 5.9D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.907253 1 P dxx 17 -0.816015 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 8.204668D-01 + MO Center= 5.2D-18, 1.9D-16, 6.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.980840 1 P dzz 17 -0.563871 1 P dyy + 14 -0.416969 1 P dxx 15 -0.264316 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 8.204668D-01 + MO Center= 4.1D-16, 5.4D-16, -2.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.644178 1 P dxy 18 -0.411920 1 P dyz + 16 0.190592 1 P dxz 19 0.166397 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 8.204668D-01 + MO Center= 4.4D-16, -1.9D-16, -1.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.334496 1 P dxz 18 -1.018036 1 P dyz + 15 -0.420872 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.204668D-01 + MO Center= 2.3D-16, 2.4D-16, -7.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.332606 1 P dyz 16 1.085325 1 P dxz + 15 0.211771 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.599864D+00 + MO Center= 1.2D-18, -3.5D-18, -5.2D-18, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.925405 1 P s 14 2.585855 1 P dxx + 17 2.585855 1 P dyy 19 2.585855 1 P dzz + 2 0.626834 1 P s 1 0.202702 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.996210D+01 + MO Center= -1.1D-18, -2.8D-18, -3.1D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997176 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.527557D+00 + MO Center= -3.9D-17, 6.7D-18, 1.0D-16, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051469 1 P s 1 0.300385 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.400472D+00 + MO Center= -9.1D-18, 7.4D-17, -5.7D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.769134 1 P pz 6 -0.634554 1 P py + + Vector 4 Occ=1.000000D+00 E=-5.400472D+00 + MO Center= 6.2D-17, 3.3D-19, 8.7D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997018 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.400472D+00 + MO Center= -1.2D-17, -7.7D-18, -5.2D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.770284 1 P py 7 0.634694 1 P pz + + Vector 6 Occ=1.000000D+00 E=-6.212951D-01 + MO Center= 2.0D-16, 7.5D-17, 1.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.605999 1 P s 4 -0.477416 1 P s + 2 0.345567 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.437769D-02 + MO Center= -2.2D-17, -6.5D-17, -1.9D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.562887 1 P py 9 0.514843 1 P py + 6 -0.198572 1 P py 11 0.174444 1 P px + 8 -0.159555 1 P px + + Vector 8 Occ=0.000000D+00 E=-1.437769D-02 + MO Center= 3.8D-17, -1.1D-16, -1.5D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.546168 1 P pz 10 0.499551 1 P pz + 11 0.229337 1 P px 8 -0.209762 1 P px + 7 -0.192674 1 P pz + + Vector 9 Occ=0.000000D+00 E=-1.437769D-02 + MO Center= -2.4D-16, -1.2D-16, -9.9D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 -0.517691 1 P px 8 0.473504 1 P px + 13 -0.221299 1 P pz 10 0.202410 1 P pz + 12 -0.184535 1 P py 5 -0.182628 1 P px + 9 0.168784 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.857466D-01 + MO Center= 5.8D-15, 4.5D-15, 4.6D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.830201 1 P s 3 1.401187 1 P s + 14 -0.183869 1 P dxx 17 -0.183869 1 P dyy + 19 -0.183869 1 P dzz + + Vector 11 Occ=0.000000D+00 E= 3.995613D-01 + MO Center= -9.3D-16, 1.5D-15, -1.7D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.878681 1 P pz 13 0.811713 1 P pz + 9 -0.769364 1 P py 12 -0.710728 1 P py + 8 0.422819 1 P px 11 0.390594 1 P px + 7 -0.223178 1 P pz 6 0.195412 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.995613D-01 + MO Center= -7.2D-16, 9.5D-17, 6.8D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.977296 1 P px 11 0.902812 1 P px + 10 -0.714190 1 P pz 13 -0.659758 1 P pz + 9 -0.278575 1 P py 12 -0.257344 1 P py + 5 -0.248225 1 P px 7 0.181398 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.995613D-01 + MO Center= -4.3D-15, -6.3D-15, -3.4D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.934480 1 P py 12 0.863259 1 P py + 8 0.639449 1 P px 11 0.590714 1 P px + 10 0.510520 1 P pz 13 0.471611 1 P pz + 6 -0.237350 1 P py 5 -0.162415 1 P px + + Vector 14 Occ=0.000000D+00 E= 8.688033D-01 + MO Center= -6.9D-17, 3.5D-17, 2.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.292083 1 P dyz 16 -1.130455 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 8.688033D-01 + MO Center= 6.2D-18, -1.1D-16, -2.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.942427 1 P dzz 17 -0.738406 1 P dyy + 15 0.214287 1 P dxy 14 -0.204022 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 8.688033D-01 + MO Center= -5.6D-17, 1.3D-16, 1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.959841 1 P dxx 17 -0.642104 1 P dyy + 19 -0.317738 1 P dzz 15 0.264119 1 P dxy + 18 -0.241777 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.688033D-01 + MO Center= -2.6D-18, 6.0D-18, 1.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.664472 1 P dxy 16 -0.291626 1 P dxz + 17 0.192627 1 P dyy 18 -0.166694 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 8.688033D-01 + MO Center= 4.0D-17, -2.9D-17, 2.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.278348 1 P dxz 18 1.113750 1 P dyz + 15 0.335565 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.450160D+00 + MO Center= 5.3D-18, -5.7D-18, -6.6D-18, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.913462 1 P s 14 2.586915 1 P dxx + 17 2.586915 1 P dyy 19 2.586915 1 P dzz + 2 0.625745 1 P s 1 0.202502 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 8 7 11 + overlap 1.000 1.000 0.853 0.830 0.872 1.000 0.708 0.660 0.884 0.893 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 13 12 10 16 15 17 14 18 19 + overlap 0.874 0.842 1.000 0.945 0.934 0.897 0.940 0.982 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.63E-4 2.66E-4 2.68E-4 4.47E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.25 0.26 0.26 0.26 0.26 0.26 4.40E-2 0.0 0.0 0.0 +dft:xcrho 42 57 78 9.60E-2 9.85E-2 0.10 9.33E-2 9.60E-2 9.91E-2 1.27E-3 0.0 0.0 0.0 +dft:tabcd 42 57 78 5.30E-2 6.00E-2 6.60E-2 5.67E-2 5.99E-2 6.23E-2 7.99E-4 0.0 0.0 0.0 +dft:ebf 42 57 78 2.20E-2 2.35E-2 2.60E-2 2.30E-2 2.39E-2 2.47E-2 3.17E-4 0.0 0.0 0.0 +dft:excf 42 57 78 3.40E-2 3.77E-2 4.00E-2 4.03E-2 4.07E-2 4.16E-2 5.33E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 8.52E-4 8.52E-4 8.52E-4 6.56E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.58E-5 4.74E-5 4.98E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.26E-3 1.27E-3 1.27E-3 1.06E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.75E-3 5.00E-3 4.16E-3 4.16E-3 4.16E-3 6.93E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.25 0.26 0.26 0.26 0.26 0.26 4.41E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.50E-3 3.00E-3 2.65E-3 2.74E-3 2.77E-3 3.04E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.75E-3 5.00E-3 6.02E-3 6.04E-3 6.04E-3 6.04E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.29 0.30 0.30 0.31 0.31 0.31 0.31 0.0 0.0 0.0 +dft:total 1 1 1 0.30 0.30 0.31 0.32 0.32 0.32 0.32 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.51D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 T F T T T 1.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 0.810000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + VWN V Correlation Functional 1.000 local + Perdew 1991 Correlation Functional 0.810 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 17.8 + Time prior to 1st pass: 17.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1712154866 -3.41D+02 2.44D-02 3.81D-02 17.8 + 7.79D-03 1.81D-02 + d= 0,ls=0.0,diis 2 -341.1891067585 -1.79D-02 7.16D-03 3.12D-03 17.8 + 5.81D-03 2.51D-03 + d= 0,ls=0.0,diis 3 -341.1912781902 -2.17D-03 1.31D-03 1.72D-04 17.9 + 6.31D-04 1.14D-04 + d= 0,ls=0.0,diis 4 -341.1913605157 -8.23D-05 4.82D-05 1.03D-07 17.9 + 1.23D-04 6.66D-07 + d= 0,ls=0.0,diis 5 -341.1913610170 -5.01D-07 3.09D-06 3.81D-10 17.9 + 9.94D-06 3.52D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.191361017039 + One electron energy = -471.471655307273 + Coulomb energy = 153.388074206700 + Exchange-Corr. energy = -23.107779916466 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989665 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.710986D+01 + MO Center= 1.5D-18, 1.6D-19, -1.4D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996751 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.594509D+00 + MO Center= -4.3D-17, -4.7D-17, -1.1D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043641 1 P s 1 0.298364 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.756802D+00 + MO Center= 5.0D-18, -1.9D-18, -2.8D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.737266 1 P pz 5 -0.529936 1 P px + 6 -0.408882 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.756802D+00 + MO Center= 5.6D-17, -9.4D-18, 1.6D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.717404 1 P px 7 0.648029 1 P pz + 6 0.238679 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.756802D+00 + MO Center= -2.7D-18, -4.2D-18, 3.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.876029 1 P py 5 -0.442806 1 P px + 7 0.167556 1 P pz + + Vector 6 Occ=1.000000D+00 E=-6.066219D-01 + MO Center= -1.7D-16, -2.6D-16, 1.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.610205 1 P s 4 -0.440419 1 P s + 2 0.357469 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.691190D-01 + MO Center= 1.5D-16, -1.2D-17, 8.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.627354 1 P px 10 0.430845 1 P pz + 11 -0.276241 1 P px 5 -0.219627 1 P px + 9 0.189770 1 P py 13 -0.189713 1 P pz + 7 -0.150832 1 P pz + + Vector 8 Occ=1.000000D+00 E=-2.691190D-01 + MO Center= -2.3D-17, 7.2D-17, 3.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.755317 1 P py 12 -0.332586 1 P py + 6 -0.264425 1 P py 10 -0.185847 1 P pz + + Vector 9 Occ=1.000000D+00 E=-2.691190D-01 + MO Center= 2.4D-16, -9.1D-17, -2.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.628527 1 P pz 8 -0.459859 1 P px + 13 -0.276757 1 P pz 7 -0.220037 1 P pz + 11 0.202488 1 P px 5 0.160989 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.246839D-01 + MO Center= -5.2D-16, -4.0D-15, -8.4D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.207310 1 P py 9 1.072158 1 P py + 13 0.277419 1 P pz 6 -0.261413 1 P py + 10 0.246364 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.246839D-01 + MO Center= 6.0D-16, -2.7D-16, -1.1D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.193912 1 P px 8 1.060260 1 P px + 13 -0.348724 1 P pz 10 -0.309686 1 P pz + 5 -0.258512 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.246839D-01 + MO Center= -1.0D-15, 7.5D-16, -3.2D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.161788 1 P pz 10 1.031732 1 P pz + 11 0.330354 1 P px 12 -0.299059 1 P py + 8 0.293373 1 P px 9 -0.265581 1 P py + 7 -0.251557 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.620026D-01 + MO Center= 2.6D-16, 3.0D-15, 4.2D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839627 1 P s 3 1.502543 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.144848D-01 + MO Center= 3.1D-16, 1.2D-16, 7.7D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.982388 1 P dyy 14 -0.651411 1 P dxx + 19 -0.330977 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 6.144848D-01 + MO Center= 9.7D-17, 2.1D-16, 9.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.498112 1 P dyz 15 0.771300 1 P dxy + 16 0.394947 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.144848D-01 + MO Center= -1.9D-17, 1.4D-17, 2.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.941446 1 P dzz 14 -0.756691 1 P dxx + 17 -0.184755 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 6.144848D-01 + MO Center= 5.2D-16, 7.4D-16, -6.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.339036 1 P dxy 16 -1.010323 1 P dxz + 18 -0.419757 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 6.144848D-01 + MO Center= 5.4D-16, -2.5D-16, -3.4D-19, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.349366 1 P dxz 15 0.779358 1 P dxy + 18 -0.755398 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.216417D+00 + MO Center= 4.2D-17, 1.3D-17, -3.4D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.888599 1 P s 14 2.590019 1 P dxx + 17 2.590019 1 P dyy 19 2.590019 1 P dzz + 2 0.631168 1 P s 1 0.203663 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.709627D+01 + MO Center= -2.3D-19, 1.0D-18, 3.9D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996786 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.580749D+00 + MO Center= -8.8D-18, -9.7D-18, 2.8D-18, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044013 1 P s 1 0.298401 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.735934D+00 + MO Center= -8.7D-18, -9.8D-18, -1.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.899229 1 P px 6 -0.422119 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.735934D+00 + MO Center= 3.8D-18, 4.1D-17, -5.2D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.898212 1 P py 5 0.426541 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.735934D+00 + MO Center= 1.3D-17, 1.8D-17, 9.8D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.991589 1 P pz + + Vector 6 Occ=1.000000D+00 E=-4.771343D-01 + MO Center= 4.3D-17, 1.0D-17, 3.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.640898 1 P s 4 -0.457300 1 P s + 2 0.360150 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.080957D-01 + MO Center= 1.8D-17, -7.0D-17, -3.3D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.677330 1 P pz 13 -0.447170 1 P pz + 7 -0.246399 1 P pz + + Vector 8 Occ=0.000000D+00 E=-1.080957D-01 + MO Center= -1.6D-16, -1.0D-16, 3.4D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.629910 1 P px 11 -0.415864 1 P px + 9 -0.255247 1 P py 5 -0.229149 1 P px + 12 0.168513 1 P py + + Vector 9 Occ=0.000000D+00 E=-1.080957D-01 + MO Center= -3.3D-17, 1.1D-16, 9.1D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.630169 1 P py 12 -0.416034 1 P py + 8 0.263118 1 P px 6 -0.229243 1 P py + 11 -0.173709 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.835740D-01 + MO Center= -2.1D-15, -4.3D-15, -6.0D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.073087 1 P py 9 1.037221 1 P py + 11 0.534351 1 P px 8 0.516492 1 P px + 6 -0.258914 1 P py 13 0.160999 1 P pz + 10 0.155618 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.835740D-01 + MO Center= -5.2D-16, 1.5D-16, 7.4D-17, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.036943 1 P px 8 1.002286 1 P px + 12 -0.557854 1 P py 9 -0.539209 1 P py + 13 0.276612 1 P pz 10 0.267367 1 P pz + 5 -0.250194 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.835740D-01 + MO Center= 1.1D-15, 3.4D-17, -4.1D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.166418 1 P pz 10 1.127434 1 P pz + 11 -0.319663 1 P px 8 -0.308979 1 P px + 7 -0.281433 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.267591D-01 + MO Center= 1.5D-15, 4.1D-15, 5.0D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.835501 1 P s 3 1.520599 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.250041D-01 + MO Center= 3.2D-17, 9.2D-17, 6.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.947708 1 P dyy 19 -0.746537 1 P dzz + 14 -0.201170 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 7.250041D-01 + MO Center= -9.5D-17, 2.3D-17, -2.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.979452 1 P dxx 19 -0.663199 1 P dzz + 17 -0.316253 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 7.250041D-01 + MO Center= 1.1D-16, 1.9D-16, 7.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.046609 1 P dxz 18 1.050958 1 P dyz + 15 0.890440 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 7.250041D-01 + MO Center= -1.7D-17, 1.4D-16, -9.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.379913 1 P dxy 16 -1.036180 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 7.250041D-01 + MO Center= 1.8D-16, -2.2D-16, -1.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.368285 1 P dyz 16 -0.911279 1 P dxz + 15 -0.545088 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.270983D+00 + MO Center= 1.7D-17, -5.4D-18, 2.2D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.880700 1 P s 14 2.590380 1 P dxx + 17 2.590380 1 P dyy 19 2.590380 1 P dzz + 2 0.628676 1 P s 1 0.202891 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 5 3 6 8 9 7 10 + overlap 1.000 1.000 0.750 0.657 0.787 1.000 0.712 0.852 0.854 0.929 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 16 15 17 18 19 + overlap 0.769 0.830 1.000 0.874 0.893 0.872 0.984 0.896 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7501 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.23E-4 2.24E-4 4.48E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.20E-2 2.47E-2 2.60E-2 2.66E-2 2.66E-2 2.66E-2 2.66E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.16 0.17 0.17 0.17 0.17 0.17 3.42E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 3.00E-2 3.20E-2 3.40E-2 3.12E-2 3.23E-2 3.39E-2 5.66E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 4.20E-2 4.52E-2 4.80E-2 4.39E-2 4.50E-2 4.64E-2 7.74E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.80E-2 1.92E-2 2.10E-2 1.93E-2 1.97E-2 2.01E-2 3.35E-4 0.0 0.0 0.0 +dft:excf 35 47 60 3.60E-2 4.10E-2 4.40E-2 3.91E-2 4.05E-2 4.23E-2 7.05E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 5.00E-4 1.00E-3 7.15E-4 7.18E-4 7.21E-4 6.55E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.84E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 1.02E-3 1.02E-3 1.03E-3 1.03E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.44E-3 3.45E-3 3.45E-3 6.90E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.16 0.17 0.17 0.17 0.17 0.17 3.43E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 2.15E-3 2.22E-3 2.25E-3 2.96E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.75E-3 6.00E-3 5.93E-3 5.95E-3 5.95E-3 5.95E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.20 0.20 0.21 0.21 0.21 0.21 0.21 0.0 0.0 0.0 +dft:total 1 1 1 0.21 0.21 0.21 0.22 0.22 0.22 0.22 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F T 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B1B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + Becke 1988 Exchange Functional 0.720 + B95 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 18.0 + Time prior to 1st pass: 18.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2335659915 -3.41D+02 2.45D-02 3.42D-02 18.0 + 6.64D-03 1.22D-02 + d= 0,ls=0.0,diis 2 -341.2523411218 -1.88D-02 6.16D-03 2.61D-03 18.1 + 5.69D-03 2.67D-03 + d= 0,ls=0.0,diis 3 -341.2543617262 -2.02D-03 1.03D-03 9.61D-05 18.1 + 2.87D-04 5.41D-05 + d= 0,ls=0.0,diis 4 -341.2544116712 -4.99D-05 8.24D-05 2.03D-07 18.2 + 2.06D-04 1.66D-06 + d= 0,ls=0.0,diis 5 -341.2544129667 -1.30D-06 6.18D-06 1.69D-09 18.2 + 1.04D-05 3.45D-09 + d= 0,ls=0.0,diis 6 -341.2544129697 -3.01D-09 3.04D-07 3.92D-12 18.3 + 1.40D-07 1.17D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.254412969721 + One electron energy = -471.519200431697 + Coulomb energy = 153.442648393446 + Exchange-Corr. energy = -23.177860931470 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989951 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.741532D+01 + MO Center= -2.2D-18, 2.0D-18, -2.6D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996857 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.676266D+00 + MO Center= 8.6D-17, 1.0D-16, 6.7D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044729 1 P s 1 0.298523 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.817237D+00 + MO Center= -1.6D-17, -1.0D-16, -1.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.704845 1 P py 7 0.700203 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.817237D+00 + MO Center= -1.6D-17, -4.3D-18, -3.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.675500 1 P px 7 0.554984 1 P pz + 6 -0.478136 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.817237D+00 + MO Center= -6.9D-17, -8.6D-17, 7.8D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.728552 1 P px 6 0.517206 1 P py + 7 -0.441170 1 P pz + + Vector 6 Occ=1.000000D+00 E=-6.162841D-01 + MO Center= 2.0D-16, 2.3D-16, -5.2D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.603837 1 P s 4 -0.435780 1 P s + 2 0.354693 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.721415D-01 + MO Center= 6.5D-17, 7.0D-17, 2.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.640398 1 P pz 9 0.430918 1 P py + 13 -0.276809 1 P pz 7 -0.222648 1 P pz + 12 -0.186262 1 P py 8 -0.160689 1 P px + + Vector 8 Occ=1.000000D+00 E=-2.721415D-01 + MO Center= -2.0D-16, 3.4D-17, -2.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.719610 1 P px 11 -0.311048 1 P px + 10 0.283509 1 P pz 5 -0.250188 1 P px + 9 -0.152988 1 P py + + Vector 9 Occ=1.000000D+00 E=-2.721415D-01 + MO Center= 6.7D-17, 1.0D-17, 7.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.642282 1 P py 10 -0.362124 1 P pz + 8 0.279216 1 P px 12 -0.277623 1 P py + 6 -0.223303 1 P py 13 0.156526 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.386121D-01 + MO Center= -1.4D-16, -1.3D-15, -2.2D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.068853 1 P pz 10 0.945769 1 P pz + 12 0.639544 1 P py 9 0.565898 1 P py + 7 -0.229469 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.386121D-01 + MO Center= 1.0D-16, 1.9D-15, -1.1D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.060873 1 P py 9 0.938709 1 P py + 13 -0.634961 1 P pz 10 -0.561843 1 P pz + 6 -0.227756 1 P py 11 0.151118 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.386121D-01 + MO Center= 3.7D-16, -2.6D-16, -1.8D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.236376 1 P px 8 1.094002 1 P px + 5 -0.265434 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.799770D-01 + MO Center= -7.1D-16, -2.9D-16, 3.0D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.840739 1 P s 3 1.493874 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.276493D-01 + MO Center= 3.9D-17, -2.2D-16, 1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.913980 1 P dyy 19 -0.783107 1 P dzz + 18 0.256693 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 6.276493D-01 + MO Center= 1.3D-16, 5.2D-17, -8.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.989457 1 P dxx 19 -0.601342 1 P dzz + 17 -0.388115 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 6.276493D-01 + MO Center= 4.4D-16, -5.6D-17, -7.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.692220 1 P dxz 15 0.310384 1 P dxy + 18 -0.183120 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.276493D-01 + MO Center= -5.3D-18, -9.3D-17, 5.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.699837 1 P dyz 16 0.178901 1 P dxz + 19 0.155254 1 P dzz + + Vector 18 Occ=0.000000D+00 E= 6.276493D-01 + MO Center= 2.8D-16, 7.2D-16, -1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.702600 1 P dxy 16 -0.313119 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.220408D+00 + MO Center= 2.5D-17, -2.6D-17, -6.1D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.891411 1 P s 14 2.589803 1 P dxx + 17 2.589803 1 P dyy 19 2.589803 1 P dzz + 2 0.631166 1 P s 1 0.203554 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.740117D+01 + MO Center= -4.7D-19, 4.0D-19, -1.0D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996897 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.663665D+00 + MO Center= 7.6D-17, 1.1D-16, 1.8D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044780 1 P s 1 0.298437 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.795984D+00 + MO Center= -4.7D-17, -3.9D-17, 1.5D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.776499 1 P px 7 -0.486373 1 P pz + 6 0.391616 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.795984D+00 + MO Center= -1.3D-16, -2.3D-17, -1.6D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.859680 1 P pz 5 0.497077 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.795984D+00 + MO Center= 3.2D-17, -2.3D-17, -4.2D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.912563 1 P py 5 -0.377937 1 P px + + Vector 6 Occ=1.000000D+00 E=-4.865658D-01 + MO Center= 3.6D-17, -2.3D-17, -1.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.621681 1 P s 4 -0.471856 1 P s + 2 0.357763 1 P s + + Vector 7 Occ=0.000000D+00 E=-9.735476D-02 + MO Center= -8.8D-17, -1.8D-17, 5.5D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.636790 1 P px 11 -0.469440 1 P px + 5 -0.234371 1 P px + + Vector 8 Occ=0.000000D+00 E=-9.735476D-02 + MO Center= -1.3D-16, 7.4D-17, 8.8D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.641881 1 P py 12 -0.473194 1 P py + 6 -0.236245 1 P py + + Vector 9 Occ=0.000000D+00 E=-9.735476D-02 + MO Center= 4.5D-18, 3.0D-17, 2.2D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.635477 1 P pz 13 -0.468473 1 P pz + 7 -0.233888 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.937288D-01 + MO Center= 9.4D-17, 3.1D-16, -3.5D-17, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.162996 1 P py 9 1.151890 1 P py + 6 -0.288956 1 P py 13 -0.285565 1 P pz + 10 -0.282838 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.937288D-01 + MO Center= 1.3D-15, -2.2D-15, -9.2D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.151640 1 P pz 10 1.140643 1 P pz + 7 -0.286135 1 P pz 12 0.284701 1 P py + 9 0.281982 1 P py 11 -0.164203 1 P px + 8 -0.162635 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.937288D-01 + MO Center= 1.0D-15, 4.9D-16, -1.3D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.186231 1 P px 8 1.174904 1 P px + 5 -0.294729 1 P px 13 0.162694 1 P pz + 10 0.161141 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.311403D-01 + MO Center= -1.8D-15, 1.7D-15, 9.1D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.831836 1 P s 3 1.508169 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.429580D-01 + MO Center= -2.1D-16, 9.0D-17, 5.5D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.884269 1 P dxx 17 -0.837629 1 P dyy + 18 -0.158574 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 7.429580D-01 + MO Center= 3.1D-17, 1.6D-16, 2.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965728 1 P dzz 17 -0.537680 1 P dyy + 14 -0.428047 1 P dxx 15 0.375353 1 P dxy + 18 0.197437 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 7.429580D-01 + MO Center= -3.6D-16, -2.6D-16, -1.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.427309 1 P dxy 18 0.733071 1 P dyz + 16 0.470007 1 P dxz 19 -0.254960 1 P dzz + 14 0.176150 1 P dxx + + Vector 17 Occ=0.000000D+00 E= 7.429580D-01 + MO Center= 1.3D-16, -2.8D-16, 5.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.351150 1 P dxz 15 -0.812300 1 P dxy + 18 0.714678 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 7.429580D-01 + MO Center= 1.3D-17, 4.8D-19, -3.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.373941 1 P dyz 16 -0.970918 1 P dxz + 15 -0.399071 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.288561D+00 + MO Center= 1.3D-17, -4.7D-18, -4.5D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.885927 1 P s 14 2.589977 1 P dxx + 17 2.589977 1 P dyy 19 2.589977 1 P dzz + 2 0.628742 1 P s 1 0.202917 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 9 7 8 11 + overlap 1.000 1.000 0.770 0.779 0.990 1.000 0.833 0.786 0.802 0.941 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 15 14 18 18 16 19 + overlap 0.944 0.983 1.000 0.784 0.813 0.675 0.715 0.768 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7504 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.67E-4 2.69E-4 2.70E-4 4.50E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.20E-2 2.42E-2 2.60E-2 2.65E-2 2.65E-2 2.65E-2 2.65E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.26 0.27 0.27 0.27 0.27 0.27 4.48E-2 0.0 0.0 0.0 +dft:xcrho 48 57 72 8.90E-2 9.55E-2 9.90E-2 9.32E-2 9.59E-2 9.91E-2 1.38E-3 0.0 0.0 0.0 +dft:tabcd 48 57 72 5.50E-2 5.90E-2 6.50E-2 5.81E-2 6.01E-2 6.25E-2 8.68E-4 0.0 0.0 0.0 +dft:ebf 48 57 72 2.30E-2 2.57E-2 3.00E-2 2.35E-2 2.39E-2 2.47E-2 3.43E-4 0.0 0.0 0.0 +dft:excf 48 57 72 4.30E-2 4.52E-2 4.90E-2 4.42E-2 4.61E-2 4.75E-2 6.60E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.32E-4 8.34E-4 8.37E-4 6.44E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.74E-5 4.84E-5 4.96E-5 8.27E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.00E-3 3.00E-3 1.19E-3 1.19E-3 1.19E-3 9.93E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.75E-3 5.00E-3 4.08E-3 4.08E-3 4.08E-3 6.80E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.26 0.27 0.27 0.27 0.27 0.27 4.50E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.75E-3 3.00E-3 2.58E-3 2.66E-3 2.68E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 5.50E-3 6.00E-3 5.86E-3 5.87E-3 5.88E-3 5.88E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.30 0.31 0.31 0.31 0.31 0.31 0.31 0.0 0.0 0.0 +dft:total 1 1 1 0.31 0.31 0.31 0.32 0.32 0.32 0.32 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.89D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.530000 + 2 T T F F T 0.730000 0.000000 + 3 F F T T F 0.000000 0.470000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.530 + Becke 1988 Exchange Functional 0.470 + Lee-Yang-Parr Correlation Functional 0.730 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 18.3 + Time prior to 1st pass: 18.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.0493897683 -3.41D+02 1.98D-02 2.63D-02 18.3 + 6.83D-03 8.46D-03 + d= 0,ls=0.0,diis 2 -341.0664015083 -1.70D-02 3.15D-03 9.81D-04 18.4 + 4.36D-03 1.70D-03 + d= 0,ls=0.0,diis 3 -341.0672255397 -8.24D-04 7.02D-04 3.44D-05 18.4 + 4.60D-04 2.10D-05 + d= 0,ls=0.0,diis 4 -341.0672617489 -3.62D-05 1.43D-04 5.93D-07 18.4 + 2.84D-04 2.84D-06 + d= 0,ls=0.0,diis 5 -341.0672642721 -2.52D-06 1.30D-05 9.01D-09 18.5 + 1.40D-05 5.74D-09 + d= 0,ls=0.0,diis 6 -341.0672642803 -8.23D-09 6.73D-07 2.46D-11 18.5 + 1.93D-07 2.51D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.067264280306 + One electron energy = -471.447222402814 + Coulomb energy = 153.367955375470 + Exchange-Corr. energy = -22.987997252962 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989421 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.831972D+01 + MO Center= 8.0D-19, -1.2D-18, -2.3D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996848 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.974670D+00 + MO Center= 7.3D-17, 2.1D-17, 9.6D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046259 1 P s 1 0.299190 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.031782D+00 + MO Center= -8.1D-17, -5.1D-17, -5.2D-19, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.954227 1 P px 7 0.287074 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.031782D+00 + MO Center= 4.9D-17, -1.7D-17, -1.0D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.925994 1 P pz 5 -0.272549 1 P px + 6 0.248492 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.031782D+00 + MO Center= 4.7D-18, -2.1D-17, -5.8D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.964993 1 P py 7 -0.231560 1 P pz + + Vector 6 Occ=1.000000D+00 E=-6.957959D-01 + MO Center= 4.6D-18, 2.0D-16, -9.9D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.605923 1 P s 4 -0.445591 1 P s + 2 0.354261 1 P s + + Vector 7 Occ=1.000000D+00 E=-3.129652D-01 + MO Center= 1.4D-16, 1.7D-17, 9.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.760445 1 P py 12 -0.340477 1 P py + 6 -0.264690 1 P py + + Vector 8 Occ=1.000000D+00 E=-3.129652D-01 + MO Center= 4.9D-17, 1.8D-16, 1.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.625920 1 P px 10 0.432146 1 P pz + 11 -0.280246 1 P px 5 -0.217865 1 P px + 13 -0.193486 1 P pz 9 0.175860 1 P py + 7 -0.150418 1 P pz + + Vector 9 Occ=1.000000D+00 E=-3.129652D-01 + MO Center= 7.2D-17, -3.3D-17, -1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.640220 1 P pz 8 -0.446454 1 P px + 13 -0.286648 1 P pz 7 -0.222843 1 P pz + 11 0.199893 1 P px 5 0.155398 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.769912D-01 + MO Center= -1.2D-17, 1.7D-17, 5.0D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.223048 1 P py 9 1.089746 1 P py + 6 -0.264418 1 P py 13 0.217213 1 P pz + 10 0.193538 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.769912D-01 + MO Center= -4.4D-17, 4.2D-16, -1.8D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.221047 1 P pz 10 1.087963 1 P pz + 7 -0.263985 1 P pz 12 -0.219984 1 P py + 9 -0.196008 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.769912D-01 + MO Center= -1.5D-17, -1.8D-16, 1.5D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.239735 1 P px 8 1.104615 1 P px + 5 -0.268026 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.255643D-01 + MO Center= -1.7D-16, -3.2D-16, 1.8D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.838402 1 P s 3 1.485677 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.168081D-01 + MO Center= -6.9D-17, 1.4D-17, -9.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.898256 1 P dzz 14 0.825088 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 7.168081D-01 + MO Center= 1.2D-17, 1.9D-16, -1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.925124 1 P dyy 15 0.647438 1 P dxy + 14 -0.506883 1 P dxx 19 -0.418242 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 7.168081D-01 + MO Center= 3.3D-16, 6.5D-16, 5.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.535730 1 P dxy 18 -0.475644 1 P dyz + 17 -0.357050 1 P dyy 14 0.248006 1 P dxx + + Vector 17 Occ=0.000000D+00 E= 7.168081D-01 + MO Center= 2.2D-16, 8.4D-17, -2.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.549929 1 P dxz 18 0.760646 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 7.168081D-01 + MO Center= 1.4D-16, -1.3D-16, -1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.479107 1 P dyz 16 -0.760594 1 P dxz + 15 0.457929 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.371352D+00 + MO Center= -2.5D-17, -1.7D-17, -3.1D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.893152 1 P s 14 2.589532 1 P dxx + 17 2.589532 1 P dyy 19 2.589532 1 P dzz + 2 0.628915 1 P s 1 0.202939 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.830263D+01 + MO Center= 9.3D-19, 1.5D-19, 1.1D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996903 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.957907D+00 + MO Center= 2.9D-17, -4.8D-17, -5.7D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046392 1 P s 1 0.299084 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.003302D+00 + MO Center= -1.4D-17, -4.1D-17, -5.9D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.804012 1 P pz 6 -0.568452 1 P py + 5 0.153683 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.003302D+00 + MO Center= 1.2D-17, 5.5D-17, 3.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.601794 1 P py 5 0.585086 1 P px + 7 -0.537317 1 P pz + + Vector 5 Occ=1.000000D+00 E=-5.003302D+00 + MO Center= 3.6D-17, 7.3D-18, 1.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.791989 1 P px 6 0.554885 1 P py + 7 0.240929 1 P pz + + Vector 6 Occ=1.000000D+00 E=-5.193293D-01 + MO Center= -2.5D-16, -1.6D-16, 2.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.631646 1 P s 4 -0.473053 1 P s + 2 0.356714 1 P s + + Vector 7 Occ=0.000000D+00 E=-5.116365D-02 + MO Center= -6.9D-17, -2.5D-18, -6.4D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.427333 1 P px 11 -0.416298 1 P px + 10 0.382784 1 P pz 13 -0.372899 1 P pz + 5 -0.163838 1 P px + + Vector 8 Occ=0.000000D+00 E=-5.116365D-02 + MO Center= 2.8D-16, 1.0D-16, -3.1D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.423732 1 P pz 13 0.412790 1 P pz + 8 0.385759 1 P px 11 -0.375798 1 P px + 7 0.162457 1 P pz + + Vector 9 Occ=0.000000D+00 E=-5.116365D-02 + MO Center= -1.5D-17, 2.1D-16, 5.6D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.571025 1 P py 12 -0.556280 1 P py + 6 -0.218929 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.320295D-01 + MO Center= -4.5D-16, -3.9D-15, 1.1D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.189178 1 P py 12 1.127588 1 P py + 6 -0.302934 1 P py 10 -0.270293 1 P pz + 13 -0.256293 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.320295D-01 + MO Center= -2.3D-16, 6.8D-16, 2.8D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.191148 1 P pz 13 1.129456 1 P pz + 7 -0.303435 1 P pz 9 0.280410 1 P py + 12 0.265887 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.320295D-01 + MO Center= -2.8D-15, 2.5D-16, -1.2D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.216446 1 P px 11 1.153443 1 P px + 5 -0.309880 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.703160D-01 + MO Center= 3.3D-15, 3.1D-15, -3.4D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.831537 1 P s 3 1.489307 1 P s + + Vector 14 Occ=0.000000D+00 E= 8.311261D-01 + MO Center= 7.3D-17, -1.9D-16, 7.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.933438 1 P dyy 19 -0.660162 1 P dzz + 15 -0.444520 1 P dxy 14 -0.273276 1 P dxx + 16 0.180191 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 8.311261D-01 + MO Center= -1.8D-17, 2.0D-17, 4.3D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.498245 1 P dxy 19 -0.456587 1 P dzz + 14 0.312260 1 P dxx 16 -0.271484 1 P dxz + 18 -0.167165 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 8.311261D-01 + MO Center= -3.9D-16, 5.1D-17, -1.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.906653 1 P dxx 15 -0.649936 1 P dxy + 19 -0.582975 1 P dzz 17 -0.323678 1 P dyy + 16 0.181352 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 8.311261D-01 + MO Center= 1.5D-16, 2.3D-16, -4.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.280421 1 P dyz 16 1.123327 1 P dxz + 15 0.301879 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.311261D-01 + MO Center= -1.2D-16, 1.1D-16, -5.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.264545 1 P dxz 18 -1.146667 1 P dyz + 15 0.210040 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.410622D+00 + MO Center= -3.8D-17, -9.6D-18, 8.0D-19, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.889571 1 P s 14 2.589489 1 P dxx + 17 2.589489 1 P dyy 19 2.589489 1 P dzz + 2 0.626938 1 P s 1 0.202503 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 9 7 8 10 + overlap 1.000 1.000 0.817 0.812 0.725 1.000 0.934 0.930 0.970 0.897 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 16 14 15 17 18 19 + overlap 0.904 0.978 1.000 0.847 0.761 0.767 0.912 0.847 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.66E-4 2.68E-4 2.69E-4 4.49E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.45E-2 2.50E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.17 0.17 0.17 0.17 0.17 0.17 2.89E-2 0.0 0.0 0.0 +dft:xcrho 48 57 66 3.70E-2 4.05E-2 4.40E-2 3.79E-2 3.89E-2 4.01E-2 6.08E-4 0.0 0.0 0.0 +dft:tabcd 48 57 66 5.00E-2 5.45E-2 5.70E-2 5.36E-2 5.50E-2 5.76E-2 8.73E-4 0.0 0.0 0.0 +dft:ebf 48 57 66 1.70E-2 1.97E-2 2.30E-2 2.30E-2 2.36E-2 2.42E-2 3.67E-4 0.0 0.0 0.0 +dft:excf 48 57 66 1.30E-2 1.47E-2 1.70E-2 1.49E-2 1.54E-2 1.58E-2 2.40E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.50E-3 3.00E-3 8.77E-4 8.77E-4 8.79E-4 6.76E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.76E-5 5.10E-5 8.50E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.17E-3 1.17E-3 1.18E-3 9.80E-5 0.0 0.0 0.0 +dft:diis 6 6 6 1.00E-3 1.00E-3 1.00E-3 4.03E-3 4.04E-3 4.04E-3 6.73E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.17 0.17 0.17 0.17 0.17 0.17 2.90E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.75E-3 2.00E-3 2.56E-3 2.64E-3 2.67E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.50E-3 6.00E-3 5.87E-3 5.89E-3 5.89E-3 5.89E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.21 0.21 0.21 0.22 0.22 0.22 0.22 0.0 0.0 0.0 +dft:total 1 1 1 0.21 0.22 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.13D-04s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 T T T F T 0.810000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 0.190000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 18.5 + Time prior to 1st pass: 18.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2168768373 -3.41D+02 2.49D-02 4.05D-02 18.6 + 8.90D-03 2.26D-02 + d= 0,ls=0.0,diis 2 -341.2343724154 -1.75D-02 8.05D-03 3.71D-03 18.6 + 6.44D-03 2.85D-03 + d= 0,ls=0.0,diis 3 -341.2370140986 -2.64D-03 1.60D-03 2.53D-04 18.6 + 8.46D-04 1.59D-04 + d= 0,ls=0.0,diis 4 -341.2371430930 -1.29D-04 4.16D-05 7.89D-08 18.7 + 1.02D-04 4.72D-07 + d= 0,ls=0.0,diis 5 -341.2371434248 -3.32D-07 9.68D-07 3.09D-10 18.7 + 8.74D-06 3.25D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.237143424836 + One electron energy = -471.440344669836 + Coulomb energy = 153.352585730116 + Exchange-Corr. energy = -23.149384485116 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989499 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.713088D+01 + MO Center= -1.2D-18, 1.5D-18, -2.5D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996756 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.590957D+00 + MO Center= -4.8D-17, 9.1D-17, 2.2D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043112 1 P s 1 0.298171 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.757240D+00 + MO Center= 2.4D-18, -3.6D-17, -3.4D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.763113 1 P px 7 -0.636367 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.757240D+00 + MO Center= 3.8D-17, 9.3D-20, 2.4D-19, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.828273 1 P py 7 -0.456452 1 P pz + 5 -0.311427 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.757240D+00 + MO Center= -1.7D-17, -2.7D-17, 1.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.614865 1 P pz 5 0.558607 1 P px + 6 0.548880 1 P py + + Vector 6 Occ=1.000000D+00 E=-5.995573D-01 + MO Center= 7.8D-17, -3.9D-16, -3.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.629390 1 P s 4 -0.433725 1 P s + 2 0.359575 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.612756D-01 + MO Center= 1.6D-16, -3.5D-17, 7.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.678881 1 P pz 8 -0.333278 1 P px + 13 -0.302192 1 P pz 7 -0.238050 1 P pz + 9 -0.198738 1 P py + + Vector 8 Occ=1.000000D+00 E=-2.612756D-01 + MO Center= 2.5D-16, 2.8D-17, 5.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.705339 1 P px 10 0.335581 1 P pz + 11 -0.313969 1 P px 5 -0.247327 1 P px + + Vector 9 Occ=1.000000D+00 E=-2.612756D-01 + MO Center= 1.9D-16, 3.4D-16, 1.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.755394 1 P py 12 -0.336251 1 P py + 6 -0.264879 1 P py 10 0.194824 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.235350D-01 + MO Center= 4.8D-17, 3.0D-17, 2.9D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.218475 1 P pz 10 1.084391 1 P pz + 7 -0.264765 1 P pz 11 0.248506 1 P px + 8 0.221160 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.235350D-01 + MO Center= -3.4D-16, -2.5D-16, 1.0D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.218135 1 P px 8 1.084088 1 P px + 5 -0.264691 1 P px 13 -0.248348 1 P pz + 10 -0.221019 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.235350D-01 + MO Center= 2.4D-16, -7.9D-15, -1.9D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.243188 1 P py 9 1.106385 1 P py + 6 -0.270135 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.645337D-01 + MO Center= 2.1D-16, 7.9D-15, -2.7D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.841204 1 P s 3 1.509785 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.215348D-01 + MO Center= -3.9D-17, -4.9D-18, -2.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.924517 1 P dzz 14 -0.789504 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 6.215348D-01 + MO Center= 5.8D-17, 1.7D-16, -4.6D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.986447 1 P dyy 14 -0.605639 1 P dxx + 19 -0.380808 1 P dzz 18 0.170695 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 6.215348D-01 + MO Center= 1.2D-16, 8.6D-16, -3.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.628505 1 P dxy 16 -0.561479 1 P dxz + 18 -0.179601 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.215348D-01 + MO Center= 3.7D-17, -1.3D-16, 1.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.662377 1 P dyz 16 -0.449671 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 6.215348D-01 + MO Center= 3.7D-16, 1.4D-16, 2.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.575582 1 P dxz 15 0.588235 1 P dxy + 18 0.409644 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.212673D+00 + MO Center= -6.2D-17, -4.3D-17, 2.5D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.884756 1 P s 14 2.590285 1 P dxx + 17 2.590285 1 P dyy 19 2.590285 1 P dzz + 2 0.630842 1 P s 1 0.203498 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.711721D+01 + MO Center= 6.6D-18, 1.4D-18, 2.3D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996791 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.577803D+00 + MO Center= 3.5D-17, -2.6D-17, -1.2D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043199 1 P s 1 0.298111 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.737140D+00 + MO Center= -9.4D-18, -1.6D-17, -3.0D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.747794 1 P py 5 -0.469974 1 P px + 7 -0.460037 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.737140D+00 + MO Center= 6.7D-18, 1.8D-18, 4.9D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.875352 1 P pz 6 0.456591 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.737140D+00 + MO Center= -3.1D-17, 1.1D-18, 1.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.868240 1 P px 6 0.473323 1 P py + + Vector 6 Occ=1.000000D+00 E=-4.839206D-01 + MO Center= -1.4D-16, 1.8D-17, 6.5D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.652472 1 P s 4 -0.463888 1 P s + 2 0.362552 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.182034D-01 + MO Center= 6.5D-17, -1.7D-18, 2.0D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.652734 1 P pz 13 -0.471265 1 P pz + 7 -0.240661 1 P pz + + Vector 8 Occ=0.000000D+00 E=-1.182034D-01 + MO Center= 3.4D-16, -1.6D-16, 1.9D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.625959 1 P px 11 -0.451934 1 P px + 5 -0.230790 1 P px 9 -0.190553 1 P py + + Vector 9 Occ=0.000000D+00 E=-1.182034D-01 + MO Center= 3.5D-17, -1.5D-16, -4.0D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.628881 1 P py 12 -0.454043 1 P py + 6 -0.231867 1 P py 8 0.198241 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.633877D-01 + MO Center= 1.0D-15, -2.2D-16, -2.1D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.059602 1 P pz 10 1.044610 1 P pz + 11 -0.555982 1 P px 8 -0.548116 1 P px + 7 -0.262659 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.633877D-01 + MO Center= -5.3D-15, 2.9D-15, -3.0D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.952702 1 P px 8 0.939223 1 P px + 13 0.541208 1 P pz 10 0.533550 1 P pz + 12 -0.489218 1 P py 9 -0.482296 1 P py + 5 -0.236160 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.633877D-01 + MO Center= 2.5D-16, 6.6D-16, -6.4D-17, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.092034 1 P py 9 1.076583 1 P py + 11 0.472359 1 P px 8 0.465676 1 P px + 6 -0.270699 1 P py 13 0.155624 1 P pz + 10 0.153422 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.063880D-01 + MO Center= 4.1D-15, -3.0D-15, 4.9D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.833847 1 P s 3 1.527367 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.203708D-01 + MO Center= 6.4D-17, 3.2D-16, -5.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.851261 1 P dxy 17 0.845131 1 P dyy + 14 -0.555856 1 P dxx 19 -0.289275 1 P dzz + 16 0.237352 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 7.203708D-01 + MO Center= 3.0D-16, -2.2D-16, 2.7D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.225296 1 P dxy 16 0.650483 1 P dxz + 17 -0.524903 1 P dyy 19 0.511911 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 7.203708D-01 + MO Center= 2.9D-16, 2.0D-16, -2.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.050324 1 P dyz 16 0.730462 1 P dxz + 15 -0.711851 1 P dxy 14 -0.483052 1 P dxx + 19 0.439323 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 7.203708D-01 + MO Center= 1.2D-16, -4.1D-17, 1.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.188442 1 P dyz 16 1.143266 1 P dxz + 15 -0.503542 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.203708D-01 + MO Center= 1.6D-16, 1.8D-17, 1.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.824563 1 P dxz 18 0.692230 1 P dyz + 19 -0.678795 1 P dzz 14 0.672904 1 P dxx + + Vector 19 Occ=0.000000D+00 E= 3.256167D+00 + MO Center= -6.0D-17, 1.6D-17, -6.0D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.877716 1 P s 14 2.590480 1 P dxx + 17 2.590480 1 P dyy 19 2.590480 1 P dzz + 2 0.628430 1 P s 1 0.202817 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 8 9 10 + overlap 1.000 1.000 0.713 0.984 0.722 1.000 0.831 0.803 0.911 0.768 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 18 14 16 17 15 19 + overlap 0.674 0.897 1.000 0.754 0.867 0.581 0.844 0.596 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.22E-4 2.24E-4 4.48E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.62E-2 2.70E-2 2.61E-2 2.61E-2 2.61E-2 2.61E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.15 0.15 0.15 0.15 0.15 0.15 3.07E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 3.10E-2 3.25E-2 3.60E-2 3.15E-2 3.24E-2 3.33E-2 6.06E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 4.50E-2 4.52E-2 4.60E-2 4.40E-2 4.54E-2 4.77E-2 8.67E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.30E-2 1.77E-2 2.00E-2 1.89E-2 1.97E-2 2.04E-2 3.70E-4 0.0 0.0 0.0 +dft:excf 40 47 55 1.80E-2 2.07E-2 2.30E-2 2.00E-2 2.09E-2 2.14E-2 3.89E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.11E-4 7.14E-4 7.18E-4 6.53E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.87E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.79E-4 9.80E-4 9.82E-4 9.82E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.50E-3 3.00E-3 3.39E-3 3.40E-3 3.40E-3 6.79E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.15 0.15 0.15 0.15 0.15 0.15 3.08E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.75E-3 2.00E-3 2.14E-3 2.21E-3 2.25E-3 2.96E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.75E-3 6.00E-3 5.83E-3 5.85E-3 5.85E-3 5.85E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 +dft:total 1 1 1 0.19 0.19 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F T F F F 0.810000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 1.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F T 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1986 Correlation Functional 0.810 non-local + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 18.7 + Time prior to 1st pass: 18.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.4892842529 -3.41D+02 2.46D-02 3.77D-02 18.8 + 8.06D-03 1.80D-02 + d= 0,ls=0.0,diis 2 -341.5071244440 -1.78D-02 7.25D-03 3.20D-03 18.8 + 5.99D-03 2.64D-03 + d= 0,ls=0.0,diis 3 -341.5094100846 -2.29D-03 1.32D-03 1.74D-04 18.8 + 6.43D-04 1.16D-04 + d= 0,ls=0.0,diis 4 -341.5094936113 -8.35D-05 4.72D-05 9.87D-08 18.9 + 1.20D-04 6.21D-07 + d= 0,ls=0.0,diis 5 -341.5094940771 -4.66D-07 2.79D-06 3.22D-10 18.9 + 9.07D-06 2.92D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.509494077060 + One electron energy = -471.472162915039 + Coulomb energy = 153.388480052612 + Exchange-Corr. energy = -23.425811214634 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989665 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.713840D+01 + MO Center= -2.5D-18, 3.4D-18, 2.7D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996779 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.617214D+00 + MO Center= -8.8D-19, -2.6D-17, -1.7D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043662 1 P s 1 0.298311 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.776835D+00 + MO Center= 7.9D-17, -2.4D-17, 1.2D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.832331 1 P pz 5 0.543574 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.776835D+00 + MO Center= -2.2D-17, 2.7D-18, 2.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.829333 1 P px 7 -0.546444 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.776835D+00 + MO Center= 2.0D-17, 2.1D-17, 2.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.991563 1 P py + + Vector 6 Occ=1.000000D+00 E=-6.252633D-01 + MO Center= -5.0D-16, -1.0D-16, 2.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.618365 1 P s 4 -0.437871 1 P s + 2 0.358176 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.870686D-01 + MO Center= 2.4D-17, -5.6D-17, 8.9D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.675263 1 P py 10 -0.308609 1 P pz + 12 -0.297344 1 P py 8 -0.252949 1 P px + 6 -0.236509 1 P py + + Vector 8 Occ=1.000000D+00 E=-2.870686D-01 + MO Center= 5.2D-17, -2.6D-17, -2.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.721035 1 P pz 13 -0.317498 1 P pz + 9 0.292230 1 P py 7 -0.252540 1 P pz + + Vector 9 Occ=1.000000D+00 E=-2.870686D-01 + MO Center= 4.9D-16, 4.7D-16, -9.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.735735 1 P px 11 -0.323971 1 P px + 9 0.271706 1 P py 5 -0.257689 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.058188D-01 + MO Center= -3.3D-16, -1.2D-15, 9.4D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.214869 1 P py 9 1.078874 1 P py + 6 -0.263170 1 P py 11 0.207258 1 P px + 8 0.184057 1 P px 13 -0.171626 1 P pz + 10 -0.152414 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.058188D-01 + MO Center= 1.8D-16, -7.3D-17, 1.2D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.225063 1 P pz 10 1.087927 1 P pz + 7 -0.265378 1 P pz 11 0.162523 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.058188D-01 + MO Center= 2.6D-15, -6.6D-16, -3.3D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.216120 1 P px 8 1.079985 1 P px + 5 -0.263441 1 P px 12 -0.226468 1 P py + 9 -0.201117 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.412903D-01 + MO Center= -2.6D-15, 1.6D-15, -1.3D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.840232 1 P s 3 1.504815 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.962644D-01 + MO Center= -1.6D-18, -8.3D-18, 6.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.995090 1 P dxx 17 -0.530145 1 P dyy + 19 -0.464945 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 5.962644D-01 + MO Center= 2.1D-17, -1.1D-16, 1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.864560 1 P dzz 17 0.840940 1 P dyy + 18 -0.206611 1 P dyz 15 -0.200655 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 5.962644D-01 + MO Center= 3.2D-16, 4.4D-16, 1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.059587 1 P dyz 15 1.015554 1 P dxy + 16 0.864992 1 P dxz 19 -0.179394 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 5.962644D-01 + MO Center= 2.5D-16, 5.5D-16, -3.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.365935 1 P dxy 18 -0.987140 1 P dyz + 16 -0.398242 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 5.962644D-01 + MO Center= 3.3D-16, -1.8D-16, 2.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.444324 1 P dxz 18 -0.916267 1 P dyz + 15 -0.241947 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.195516D+00 + MO Center= -4.4D-17, -3.8D-17, -4.7D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.887167 1 P s 14 2.590109 1 P dxx + 17 2.590109 1 P dyy 19 2.590109 1 P dzz + 2 0.630748 1 P s 1 0.203489 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.712495D+01 + MO Center= 3.1D-19, -3.0D-19, 1.7D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996814 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.603694D+00 + MO Center= 3.7D-17, 2.7D-17, 2.2D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043996 1 P s 1 0.298335 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.756279D+00 + MO Center= 2.3D-18, -1.1D-18, -1.4D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.784470 1 P py 5 -0.572097 1 P px + 7 -0.222227 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.756279D+00 + MO Center= 3.4D-18, -1.9D-17, -2.4D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.815036 1 P px 6 0.542825 1 P py + 7 -0.182017 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.756279D+00 + MO Center= -6.6D-18, -1.5D-17, -4.8D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.953707 1 P pz 6 0.286392 1 P py + + Vector 6 Occ=1.000000D+00 E=-5.005129D-01 + MO Center= -2.1D-16, 4.7D-17, 2.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.643466 1 P s 4 -0.461087 1 P s + 2 0.360687 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.328308D-01 + MO Center= -1.4D-16, -9.9D-17, 3.1D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.466941 1 P py 8 0.457115 1 P px + 12 -0.321130 1 P py 11 -0.314372 1 P px + 6 -0.170852 1 P py 5 -0.167257 1 P px + 10 0.166084 1 P pz + + Vector 8 Occ=0.000000D+00 E=-1.328308D-01 + MO Center= 1.8D-16, -1.7D-16, -4.2D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.516430 1 P pz 8 -0.387010 1 P px + 13 -0.355165 1 P pz 11 0.266159 1 P px + 9 0.195180 1 P py 7 -0.188960 1 P pz + + Vector 9 Occ=0.000000D+00 E=-1.328308D-01 + MO Center= -1.3D-16, 1.5D-16, -1.3D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.445469 1 P py 10 -0.400360 1 P pz + 8 -0.309582 1 P px 12 -0.306363 1 P py + 13 0.275340 1 P pz 11 0.212909 1 P px + 6 -0.162996 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.554405D-01 + MO Center= -1.1D-15, 3.1D-15, -2.0D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.137226 1 P py 9 1.109138 1 P py + 11 -0.397908 1 P px 8 -0.388080 1 P px + 6 -0.277732 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.554405D-01 + MO Center= -4.7D-16, -1.1D-16, 9.7D-18, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.048555 1 P px 8 1.022657 1 P px + 13 0.457264 1 P pz 10 0.445970 1 P pz + 12 0.379534 1 P py 9 0.370160 1 P py + 5 -0.256077 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.554405D-01 + MO Center= -4.4D-15, -1.2D-15, 1.1D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.114685 1 P pz 10 1.087154 1 P pz + 11 -0.441368 1 P px 8 -0.430466 1 P px + 7 -0.272227 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.969618D-01 + MO Center= 5.9D-15, -1.6D-15, -1.0D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834558 1 P s 3 1.520963 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.027830D-01 + MO Center= -8.7D-17, 8.7D-17, -1.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.928709 1 P dyy 19 -0.709859 1 P dzz + 15 0.338293 1 P dxy 14 -0.218851 1 P dxx + 16 -0.176551 1 P dxz 18 -0.160609 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 7.027830D-01 + MO Center= 1.1D-16, -1.3D-17, 5.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.851786 1 P dxx 19 -0.671268 1 P dzz + 18 0.548582 1 P dyz 16 0.487841 1 P dxz + 15 -0.208843 1 P dxy 17 -0.180518 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 7.027830D-01 + MO Center= 1.6D-17, -1.6D-16, -2.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.012072 1 P dxz 18 0.984492 1 P dyz + 15 -0.558465 1 P dxy 14 -0.475252 1 P dxx + 17 0.302835 1 P dyy 19 0.172417 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 7.027830D-01 + MO Center= -5.8D-17, -6.8D-17, 1.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.251073 1 P dxz 15 0.961715 1 P dxy + 18 -0.702297 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 7.027830D-01 + MO Center= -1.4D-16, 4.1D-17, -1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.266950 1 P dxy 18 1.100371 1 P dyz + 16 -0.375990 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.247125D+00 + MO Center= -6.8D-17, -4.8D-17, 4.2D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.880327 1 P s 14 2.590358 1 P dxx + 17 2.590358 1 P dyy 19 2.590358 1 P dzz + 2 0.628336 1 P s 1 0.202785 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 9 8 7 10 + overlap 1.000 1.000 0.796 0.743 0.730 1.000 0.946 0.881 0.869 0.866 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 15 14 18 16 17 19 + overlap 0.847 0.748 1.000 0.819 0.920 0.688 0.705 0.741 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7502 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.22E-4 2.23E-4 4.46E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.52E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.15 0.16 0.16 0.16 0.16 0.16 3.11E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 2.60E-2 3.05E-2 3.40E-2 3.13E-2 3.24E-2 3.32E-2 6.03E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 4.00E-2 4.57E-2 5.10E-2 4.32E-2 4.49E-2 4.70E-2 8.55E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.30E-2 1.72E-2 2.20E-2 1.93E-2 1.96E-2 2.01E-2 3.66E-4 0.0 0.0 0.0 +dft:excf 40 47 55 2.20E-2 2.47E-2 2.90E-2 2.31E-2 2.37E-2 2.45E-2 4.45E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.75E-3 2.00E-3 7.19E-4 7.21E-4 7.22E-4 6.57E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.86E-5 4.01E-5 4.32E-5 8.63E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.75E-4 9.76E-4 9.77E-4 9.77E-5 0.0 0.0 0.0 +dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 3.38E-3 3.38E-3 3.38E-3 6.77E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.15 0.16 0.16 0.16 0.16 0.16 3.12E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 2.16E-3 2.23E-3 2.26E-3 2.97E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.75E-3 6.00E-3 5.96E-3 5.98E-3 5.99E-3 5.99E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.19 0.19 0.19 0.20 0.20 0.20 0.20 0.0 0.0 0.0 +dft:total 1 1 1 0.19 0.20 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 9.42D-05s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 0.810000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F T 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1991 Correlation Functional 0.810 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 18.9 + Time prior to 1st pass: 18.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1658528542 -3.41D+02 2.44D-02 3.80D-02 19.0 + 7.77D-03 1.81D-02 + d= 0,ls=0.0,diis 2 -341.1836760260 -1.78D-02 7.15D-03 3.11D-03 19.0 + 5.80D-03 2.50D-03 + d= 0,ls=0.0,diis 3 -341.1858407903 -2.16D-03 1.32D-03 1.72D-04 19.0 + 6.31D-04 1.14D-04 + d= 0,ls=0.0,diis 4 -341.1859233301 -8.25D-05 4.85D-05 1.03D-07 19.1 + 1.24D-04 6.77D-07 + d= 0,ls=0.0,diis 5 -341.1859238407 -5.11D-07 3.16D-06 3.94D-10 19.1 + 1.00D-05 3.59D-09 + d= 0,ls=0.0,diis 6 -341.1859238433 -2.55D-09 2.12D-07 2.25D-12 19.1 + 7.36D-08 3.31D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.185923843292 + One electron energy = -471.468533420063 + Coulomb energy = 153.384677703609 + Exchange-Corr. energy = -23.102068126839 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989651 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.710975D+01 + MO Center= -1.6D-18, -2.1D-20, -8.5D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996751 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.594258D+00 + MO Center= -2.2D-17, -7.3D-17, -9.4D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043644 1 P s 1 0.298365 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.756544D+00 + MO Center= 4.1D-17, 1.6D-17, 9.7D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.736693 1 P px 7 0.619186 1 P pz + 6 0.255880 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.756544D+00 + MO Center= -6.4D-17, -3.8D-17, 5.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.746926 1 P pz 5 -0.654156 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.756544D+00 + MO Center= 1.2D-17, -3.7D-18, -4.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.959345 1 P py 7 -0.224259 1 P pz + + Vector 6 Occ=1.000000D+00 E=-6.063109D-01 + MO Center= -3.6D-16, 2.9D-16, 3.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.610082 1 P s 4 -0.440565 1 P s + 2 0.357461 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.688439D-01 + MO Center= 6.8D-17, 1.6D-16, 8.3D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.709633 1 P px 10 0.327802 1 P pz + 11 -0.312775 1 P px 5 -0.248449 1 P px + + Vector 8 Occ=1.000000D+00 E=-2.688439D-01 + MO Center= 3.1D-16, -1.2D-16, -5.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.701349 1 P pz 8 -0.309586 1 P px + 13 -0.309124 1 P pz 7 -0.245549 1 P pz + 9 0.164748 1 P py + + Vector 9 Occ=1.000000D+00 E=-2.688439D-01 + MO Center= 5.0D-17, -3.7D-16, 3.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.764128 1 P py 12 -0.336794 1 P py + 6 -0.267528 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.248377D-01 + MO Center= 9.0D-16, 1.5D-15, 1.6D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.237360 1 P pz 10 1.099056 1 P pz + 7 -0.267985 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.248377D-01 + MO Center= 7.7D-16, 5.7D-15, -4.9D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.227084 1 P py 9 1.089928 1 P py + 6 -0.265759 1 P py 11 0.168966 1 P px + 8 0.150080 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.248377D-01 + MO Center= -2.2D-15, 7.0D-17, 1.3D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.230585 1 P px 8 1.093038 1 P px + 5 -0.266518 1 P px 12 -0.174898 1 P py + 9 -0.155349 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.622087D-01 + MO Center= 3.8D-16, -7.3D-15, -1.6D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839592 1 P s 3 1.502525 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.148125D-01 + MO Center= 2.1D-17, 4.1D-17, -1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.972151 1 P dxx 19 -0.683447 1 P dzz + 17 -0.288704 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.148125D-01 + MO Center= -3.3D-17, -2.7D-16, -1.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.946761 1 P dyy 19 -0.717609 1 P dzz + 14 -0.229152 1 P dxx 15 0.197096 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 6.148125D-01 + MO Center= 3.0D-16, 8.7D-16, -1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.701787 1 P dxy 18 -0.214742 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.148125D-01 + MO Center= 5.8D-17, 1.8D-16, -2.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.563930 1 P dyz 16 0.675479 1 P dxz + 15 0.235419 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.148125D-01 + MO Center= 3.9D-16, -1.8D-16, -9.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.584588 1 P dxz 18 -0.696628 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.216722D+00 + MO Center= -1.8D-18, 3.9D-17, 8.8D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.888616 1 P s 14 2.590017 1 P dxx + 17 2.590017 1 P dyy 19 2.590017 1 P dzz + 2 0.631166 1 P s 1 0.203663 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.709616D+01 + MO Center= -5.2D-19, -9.4D-20, 1.1D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996787 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.580520D+00 + MO Center= 1.4D-17, 6.7D-17, 5.8D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044010 1 P s 1 0.298400 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.735700D+00 + MO Center= -3.1D-17, 4.7D-18, -2.8D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.781714 1 P px 7 -0.485645 1 P pz + 6 0.381225 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.735700D+00 + MO Center= -2.3D-17, -4.6D-19, -1.2D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.831790 1 P pz 5 0.545005 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.735700D+00 + MO Center= -8.0D-18, -9.3D-17, -1.8D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.918462 1 P py 5 -0.290092 1 P px + 7 0.254037 1 P pz + + Vector 6 Occ=1.000000D+00 E=-4.773680D-01 + MO Center= -1.7D-17, 8.9D-17, 3.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.640720 1 P s 4 -0.457146 1 P s + 2 0.360129 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.082592D-01 + MO Center= 1.8D-16, -8.8D-18, 3.3D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.602936 1 P px 11 -0.397316 1 P px + 10 -0.306284 1 P pz 5 -0.219293 1 P px + 13 0.201831 1 P pz + + Vector 8 Occ=0.000000D+00 E=-1.082592D-01 + MO Center= -1.3D-16, 6.3D-17, -2.7D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.604470 1 P pz 13 -0.398327 1 P pz + 8 0.274936 1 P px 7 -0.219851 1 P pz + 11 -0.181175 1 P px 9 -0.170914 1 P py + + Vector 9 Occ=0.000000D+00 E=-1.082592D-01 + MO Center= -7.4D-17, -7.0D-17, -3.7D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.654316 1 P py 12 -0.431174 1 P py + 6 -0.237981 1 P py 8 0.176249 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.836265D-01 + MO Center= 1.1D-15, 1.8D-16, 2.7D-17, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.201525 1 P px 8 1.160894 1 P px + 5 -0.289760 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.836265D-01 + MO Center= -1.7D-16, 6.3D-18, 7.0D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.177708 1 P pz 10 1.137883 1 P pz + 7 -0.284016 1 P pz 12 0.254138 1 P py + 9 0.245544 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.836265D-01 + MO Center= 4.4D-16, -4.7D-15, 1.0D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.177578 1 P py 9 1.137756 1 P py + 6 -0.283984 1 P py 13 -0.262336 1 P pz + 10 -0.253464 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.267851D-01 + MO Center= -1.3D-15, 3.8D-15, -1.8D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.835539 1 P s 3 1.520495 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.247126D-01 + MO Center= 4.5D-17, 1.2D-16, -1.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.990294 1 P dxz 17 0.742934 1 P dyy + 19 -0.655129 1 P dzz 15 -0.203707 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 7.247126D-01 + MO Center= 3.5D-16, 7.6D-17, -1.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.961115 1 P dxx 19 -0.671054 1 P dzz + 17 -0.290061 1 P dyy 16 -0.285695 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.247126D-01 + MO Center= 4.2D-16, 4.7D-16, 4.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.353995 1 P dxz 17 -0.602787 1 P dyy + 19 0.345500 1 P dzz 14 0.257286 1 P dxx + 15 -0.255561 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 7.247126D-01 + MO Center= -7.6D-17, 3.8D-16, 1.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.272743 1 P dxy 18 -1.140023 1 P dyz + 16 0.270714 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 7.247126D-01 + MO Center= -3.5D-16, -4.5D-17, -4.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.301886 1 P dyz 15 1.128318 1 P dxy + 16 0.176372 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.270939D+00 + MO Center= 3.6D-17, -2.6D-19, 5.3D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.880747 1 P s 14 2.590379 1 P dxx + 17 2.590379 1 P dyy 19 2.590379 1 P dzz + 2 0.628696 1 P s 1 0.202896 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 8 7 9 11 + overlap 1.000 1.000 0.909 0.852 0.873 1.000 0.748 0.778 0.943 0.978 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 10 13 15 14 17 18 16 19 + overlap 0.967 0.963 1.000 0.986 0.818 0.788 0.805 0.713 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7501 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 9.99E-4 1.00E-3 2.77E-4 2.80E-4 2.82E-4 4.70E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.50E-2 2.60E-2 2.65E-2 2.65E-2 2.66E-2 2.66E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.20 0.20 0.20 0.20 0.20 0.20 3.35E-2 0.0 0.0 0.0 +dft:xcrho 48 57 66 3.70E-2 3.92E-2 4.20E-2 3.80E-2 3.89E-2 3.99E-2 6.04E-4 0.0 0.0 0.0 +dft:tabcd 48 57 66 5.40E-2 5.50E-2 5.60E-2 5.22E-2 5.41E-2 5.59E-2 8.47E-4 0.0 0.0 0.0 +dft:ebf 48 57 66 2.20E-2 2.30E-2 2.40E-2 2.30E-2 2.37E-2 2.51E-2 3.80E-4 0.0 0.0 0.0 +dft:excf 48 57 66 3.80E-2 4.15E-2 4.90E-2 4.06E-2 4.24E-2 4.50E-2 6.82E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.47E-4 8.47E-4 8.49E-4 6.53E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.39E-5 4.61E-5 4.79E-5 7.99E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 1.18E-3 1.18E-3 1.18E-3 9.87E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.25E-3 3.00E-3 4.07E-3 4.07E-3 4.07E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.20 0.20 0.20 0.20 0.20 0.20 3.36E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.50E-3 2.00E-3 2.57E-3 2.65E-3 2.68E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.50E-3 6.00E-3 5.78E-3 5.80E-3 5.80E-3 5.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.23 0.24 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 +dft:total 1 1 1 0.24 0.24 0.24 0.25 0.25 0.25 0.25 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 7.56D-05s + + + Task times cpu: 0.2s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.194300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F T 0.000000 0.000000 + 5 F F T T F 0.000000 1.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 T T F F F 1.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 19.2 + Time prior to 1st pass: 19.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1479751645 -3.41D+02 2.53D-02 3.83D-02 19.2 + 6.85D-03 1.73D-02 + d= 0,ls=0.0,diis 2 -341.1674665120 -1.95D-02 6.80D-03 2.83D-03 19.3 + 6.70D-03 3.00D-03 + d= 0,ls=0.0,diis 3 -341.1696794175 -2.21D-03 1.55D-03 2.22D-04 19.3 + 6.14D-04 1.15D-04 + d= 0,ls=0.0,diis 4 -341.1697934727 -1.14D-04 5.64D-05 1.78D-07 19.4 + 1.45D-04 8.74D-07 + d= 0,ls=0.0,diis 5 -341.1697939859 -5.13D-07 3.58D-06 1.31D-09 19.4 + 8.39D-06 3.97D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.169793985913 + One electron energy = -471.478167093211 + Coulomb energy = 153.397603955966 + Exchange-Corr. energy = -23.089230848669 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990175 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.707295D+01 + MO Center= -2.3D-18, 2.9D-18, 9.7D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996759 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.587526D+00 + MO Center= -4.2D-17, -7.3D-18, -1.5D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044085 1 P s 1 0.298495 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.747566D+00 + MO Center= 5.6D-18, 2.1D-17, 2.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.762520 1 P py 5 0.592554 1 P px + 7 0.243088 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.747566D+00 + MO Center= 4.0D-17, -2.5D-17, 3.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.730504 1 P px 6 -0.638863 1 P py + 7 0.223307 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.747566D+00 + MO Center= -6.7D-17, 2.3D-17, 7.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.939516 1 P pz 5 -0.326945 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.989043D-01 + MO Center= -2.0D-16, 7.6D-17, -6.1D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.620246 1 P s 4 -0.433492 1 P s + 2 0.357828 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.603401D-01 + MO Center= 1.8D-16, 6.2D-17, 7.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.723475 1 P px 11 -0.308462 1 P px + 9 -0.258137 1 P py 5 -0.252527 1 P px + 10 0.190408 1 P pz + + Vector 8 Occ=1.000000D+00 E=-2.603401D-01 + MO Center= 1.2D-16, -4.0D-17, -2.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.767998 1 P pz 13 -0.327445 1 P pz + 7 -0.268067 1 P pz 8 -0.184554 1 P px + + Vector 9 Occ=1.000000D+00 E=-2.603401D-01 + MO Center= 1.5D-16, 2.4D-16, 7.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.746490 1 P py 12 -0.318275 1 P py + 8 0.262354 1 P px 6 -0.260560 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.334469D-01 + MO Center= -2.4D-15, -2.6D-17, 1.3D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.244761 1 P px 8 1.098461 1 P px + 5 -0.267237 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.334469D-01 + MO Center= -6.4D-17, -1.6D-15, 9.7D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.231844 1 P pz 10 1.087062 1 P pz + 7 -0.264463 1 P pz 12 -0.190089 1 P py + 9 -0.167748 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.334469D-01 + MO Center= 1.1D-16, 2.8D-15, 4.8D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.230376 1 P py 9 1.085767 1 P py + 6 -0.264148 1 P py 13 0.189165 1 P pz + 10 0.166932 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.734714D-01 + MO Center= 2.3D-15, -1.4D-15, -1.0D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.841244 1 P s 3 1.513466 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.198126D-01 + MO Center= 2.3D-17, 3.1D-16, 6.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.957294 1 P dyy 19 -0.722291 1 P dzz + 14 -0.235002 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 6.198126D-01 + MO Center= -4.0D-17, 2.3D-16, 2.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.887448 1 P dxx 15 -0.697848 1 P dxy + 19 -0.626949 1 P dzz 17 -0.260498 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 6.198126D-01 + MO Center= 5.6D-16, 6.6D-16, -1.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.582404 1 P dxy 14 0.391543 1 P dxx + 19 -0.286839 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 6.198126D-01 + MO Center= 8.3D-16, 1.3D-16, -4.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.706294 1 P dxz 18 0.275787 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 6.198126D-01 + MO Center= 4.3D-17, -1.9D-16, 9.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.704922 1 P dyz 16 -0.272016 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.219957D+00 + MO Center= 3.2D-18, -1.3D-18, 6.3D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.884724 1 P s 14 2.590317 1 P dxx + 17 2.590317 1 P dyy 19 2.590317 1 P dzz + 2 0.630242 1 P s 1 0.203252 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.705984D+01 + MO Center= -1.8D-18, -4.7D-19, 7.0D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996798 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.576070D+00 + MO Center= -2.4D-18, -1.1D-17, -9.5D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044241 1 P s 1 0.298452 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.728128D+00 + MO Center= 3.2D-17, -2.6D-17, -2.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.971987 1 P py 5 0.180357 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.728128D+00 + MO Center= -4.5D-18, -2.5D-17, -3.6D-19, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.950888 1 P px 7 -0.259942 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.728128D+00 + MO Center= 2.7D-17, -3.5D-17, 1.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.953791 1 P pz 5 0.235923 1 P px + 6 -0.164312 1 P py + + Vector 6 Occ=1.000000D+00 E=-4.701917D-01 + MO Center= -1.8D-16, -1.8D-16, -1.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.617642 1 P s 4 -0.505371 1 P s + 2 0.360047 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.149060D-01 + MO Center= 1.7D-16, 3.9D-17, 3.1D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.540370 1 P pz 13 -0.432197 1 P pz + 8 0.324592 1 P px 11 -0.259614 1 P px + 7 -0.201577 1 P pz + + Vector 8 Occ=0.000000D+00 E=-1.149060D-01 + MO Center= -2.2D-16, 1.0D-16, 8.4D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.601186 1 P py 12 -0.480839 1 P py + 6 -0.224263 1 P py + + Vector 9 Occ=0.000000D+00 E=-1.149060D-01 + MO Center= 9.1D-17, -7.5D-17, -1.1D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.524937 1 P px 11 -0.419854 1 P px + 10 -0.297433 1 P pz 13 0.237892 1 P pz + 5 -0.195820 1 P px 9 -0.189564 1 P py + 12 0.151616 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.812926D-01 + MO Center= -2.4D-14, -1.8D-15, 2.8D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.187508 1 P px 11 1.177290 1 P px + 5 -0.299780 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.812926D-01 + MO Center= -3.3D-15, 5.5D-15, -2.5D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.162942 1 P pz 13 1.152935 1 P pz + 7 -0.293578 1 P pz 9 -0.247180 1 P py + 12 -0.245053 1 P py 8 0.151092 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.812926D-01 + MO Center= 5.3D-16, -1.3D-14, -2.8D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.169372 1 P py 12 1.159310 1 P py + 6 -0.295201 1 P py 10 0.256073 1 P pz + 13 0.253870 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.954949D-01 + MO Center= 2.6D-14, 9.2D-15, 2.5D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.822887 1 P s 3 1.509258 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.375751D-01 + MO Center= 1.5D-17, 4.0D-17, 3.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.926159 1 P dyy 19 -0.786918 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 7.375751D-01 + MO Center= 1.7D-16, -4.3D-17, 1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.989572 1 P dxx 19 -0.615486 1 P dzz + 17 -0.374086 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 7.375751D-01 + MO Center= 3.2D-16, -5.4D-17, 1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.250229 1 P dxy 16 -0.984954 1 P dxz + 18 0.680223 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.375751D-01 + MO Center= 1.1D-16, -1.1D-16, -1.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.490197 1 P dyz 15 -0.875696 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.375751D-01 + MO Center= -1.7D-16, -1.5D-16, -3.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.420731 1 P dxz 15 0.815617 1 P dxy + 18 0.560785 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.272630D+00 + MO Center= -5.4D-17, -1.8D-17, -4.8D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.886097 1 P s 14 2.589724 1 P dxx + 17 2.589724 1 P dyy 19 2.589724 1 P dzz + 2 0.627758 1 P s 1 0.202972 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 7 8 10 + overlap 1.000 1.000 0.885 0.734 0.833 0.999 0.736 0.708 0.956 0.978 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 18 17 19 + overlap 0.982 0.984 0.999 0.992 0.907 0.688 0.869 0.880 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7516 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.23E-4 2.24E-4 4.48E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.60E-2 2.62E-2 2.70E-2 2.62E-2 2.62E-2 2.63E-2 2.63E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.20 0.20 0.21 0.21 0.21 0.21 4.19E-2 0.0 0.0 0.0 +dft:xcrho 35 47 65 2.80E-2 3.17E-2 3.40E-2 3.11E-2 3.24E-2 3.33E-2 5.13E-4 0.0 0.0 0.0 +dft:tabcd 35 47 65 4.10E-2 4.25E-2 4.40E-2 4.15E-2 4.47E-2 4.74E-2 7.30E-4 0.0 0.0 0.0 +dft:ebf 35 47 65 1.70E-2 1.97E-2 2.30E-2 1.93E-2 1.98E-2 2.03E-2 3.12E-4 0.0 0.0 0.0 +dft:excf 35 47 65 7.30E-2 7.70E-2 8.10E-2 7.39E-2 7.55E-2 7.74E-2 1.19E-3 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 7.19E-4 7.21E-4 7.22E-4 6.57E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.93E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 9.91E-4 1.00E-3 1.01E-3 1.01E-4 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 3.43E-3 3.43E-3 3.43E-3 6.85E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.20 0.21 0.21 0.21 0.21 0.21 4.21E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.00E-3 1.00E-3 2.16E-3 2.24E-3 2.27E-3 2.98E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 6.00E-3 5.77E-3 5.79E-3 5.80E-3 5.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.25 0.25 0.26 0.27 0.27 0.27 0.27 0.0 0.0 0.0 +dft:total 1 1 1 0.25 0.26 0.27 0.28 0.28 0.28 0.28 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 9.42D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F T 0.000000 0.000000 + 6 F F T T F 0.000000 1.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 T T F F F 1.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 19.4 + Time prior to 1st pass: 19.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1593024959 -3.41D+02 2.51D-02 3.75D-02 19.5 + 7.28D-03 1.76D-02 + d= 0,ls=0.0,diis 2 -341.1790980334 -1.98D-02 6.52D-03 2.64D-03 19.5 + 6.72D-03 2.96D-03 + d= 0,ls=0.0,diis 3 -341.1811989666 -2.10D-03 1.51D-03 2.11D-04 19.6 + 6.00D-04 1.07D-04 + d= 0,ls=0.0,diis 4 -341.1813079425 -1.09D-04 5.39D-05 1.72D-07 19.6 + 1.45D-04 9.06D-07 + d= 0,ls=0.0,diis 5 -341.1813084366 -4.94D-07 3.73D-06 1.30D-09 19.6 + 7.75D-06 3.60D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.181308436633 + One electron energy = -471.472357887116 + Coulomb energy = 153.391517949981 + Exchange-Corr. energy = -23.100468499497 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990190 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.713866D+01 + MO Center= -4.0D-20, -3.0D-18, -4.4D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996783 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.604303D+00 + MO Center= 1.6D-17, -6.9D-17, 1.8D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044168 1 P s 1 0.298476 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.758336D+00 + MO Center= -4.6D-17, 1.7D-17, -1.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.721633 1 P px 6 -0.685271 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.758336D+00 + MO Center= 7.2D-17, 9.1D-17, -5.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.616021 1 P py 5 0.609353 1 P px + 7 -0.490756 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.758336D+00 + MO Center= -5.9D-17, -5.4D-17, -1.6D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.865742 1 P pz 6 0.377566 1 P py + 5 0.315547 1 P px + + Vector 6 Occ=1.000000D+00 E=-6.028260D-01 + MO Center= 3.4D-17, 6.8D-17, -5.3D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.621248 1 P s 4 -0.433381 1 P s + 2 0.357833 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.619270D-01 + MO Center= -4.8D-17, -3.7D-17, -8.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.734662 1 P pz 13 -0.312975 1 P pz + 8 0.287526 1 P px 7 -0.256424 1 P pz + + Vector 8 Occ=1.000000D+00 E=-2.619270D-01 + MO Center= 1.8D-16, 2.0D-16, -9.2D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.707002 1 P py 8 0.348222 1 P px + 12 -0.301191 1 P py 6 -0.246770 1 P py + + Vector 9 Occ=1.000000D+00 E=-2.619270D-01 + MO Center= 6.1D-17, -9.0D-17, -8.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.650121 1 P px 9 -0.350069 1 P py + 10 -0.285274 1 P pz 11 -0.276960 1 P px + 5 -0.226916 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.366384D-01 + MO Center= 1.4D-16, 6.0D-17, 1.4D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.230445 1 P pz 10 1.085654 1 P pz + 7 -0.264123 1 P pz 11 0.199526 1 P px + 8 0.176047 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.366384D-01 + MO Center= -1.2D-16, 2.4D-15, 1.3D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.245401 1 P py 9 1.098850 1 P py + 6 -0.267333 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.366384D-01 + MO Center= -6.5D-16, -1.8D-16, 2.3D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.229314 1 P px 8 1.084656 1 P px + 5 -0.263880 1 P px 13 -0.199725 1 P pz + 10 -0.176223 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.772144D-01 + MO Center= 5.7D-16, -2.1D-15, -1.6D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.841269 1 P s 3 1.514337 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.251183D-01 + MO Center= 7.7D-17, -1.3D-18, 1.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.874119 1 P dzz 14 0.833199 1 P dxx + 16 -0.214855 1 P dxz 15 -0.174352 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 6.251183D-01 + MO Center= -2.7D-16, 5.9D-17, -1.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.997905 1 P dyy 14 -0.540165 1 P dxx + 19 -0.457740 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 6.251183D-01 + MO Center= 2.7D-16, 5.8D-16, -2.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.546345 1 P dxy 16 -0.772702 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 6.251183D-01 + MO Center= -3.0D-17, -1.3D-16, -1.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.709606 1 P dyz 15 0.187205 1 P dxy + 16 0.178764 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 6.251183D-01 + MO Center= 3.5D-16, 2.4D-17, 7.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.523325 1 P dxz 15 0.736475 1 P dxy + 18 -0.254616 1 P dyz 19 -0.152221 1 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.226571D+00 + MO Center= 6.4D-18, 1.9D-17, 5.7D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.884390 1 P s 14 2.590338 1 P dxx + 17 2.590338 1 P dyy 19 2.590338 1 P dzz + 2 0.630104 1 P s 1 0.203165 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.712550D+01 + MO Center= -4.5D-18, -7.1D-19, 2.7D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996824 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.592737D+00 + MO Center= -5.2D-17, -1.7D-17, -4.6D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044233 1 P s 1 0.298399 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.738679D+00 + MO Center= -9.3D-18, 4.5D-17, 7.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.787528 1 P pz 5 -0.511223 1 P px + 6 0.332669 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.738679D+00 + MO Center= -7.6D-18, -3.0D-17, -1.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.603533 1 P pz 5 0.574654 1 P px + 6 -0.545656 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.738679D+00 + MO Center= 1.2D-17, 7.2D-17, 1.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.764074 1 P py 5 0.632964 1 P px + + Vector 6 Occ=1.000000D+00 E=-4.733402D-01 + MO Center= -1.4D-16, -1.9D-16, 1.6D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.621052 1 P s 4 -0.509744 1 P s + 2 0.360626 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.133087D-01 + MO Center= -1.9D-17, 1.8D-16, -3.9D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.576772 1 P pz 13 -0.466134 1 P pz + 9 -0.250564 1 P py 7 -0.215604 1 P pz + 12 0.202500 1 P py + + Vector 8 Occ=0.000000D+00 E=-1.133087D-01 + MO Center= 1.7D-16, 3.1D-16, 1.6D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.499001 1 P py 12 -0.403281 1 P py + 8 0.305823 1 P px 11 -0.247159 1 P px + 10 0.231774 1 P pz 6 -0.186532 1 P py + 13 -0.187314 1 P pz + + Vector 9 Occ=0.000000D+00 E=-1.133087D-01 + MO Center= 1.5D-16, -8.4D-17, 6.2D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.549473 1 P px 11 -0.444072 1 P px + 9 -0.290628 1 P py 12 0.234879 1 P py + 5 -0.205399 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.875711D-01 + MO Center= 4.2D-16, 1.2D-15, 1.5D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.195498 1 P pz 13 1.182447 1 P pz + 7 -0.302138 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.875711D-01 + MO Center= -2.9D-14, -1.5D-15, 6.6D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.198244 1 P px 11 1.185163 1 P px + 5 -0.302832 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.875711D-01 + MO Center= 1.7D-15, -3.1D-14, 2.8D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.194205 1 P py 12 1.181168 1 P py + 6 -0.301812 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.931134D-01 + MO Center= 2.7D-14, 3.1D-14, -1.8D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.821670 1 P s 3 1.508974 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.428512D-01 + MO Center= -9.7D-17, 2.4D-16, -2.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.229812 1 P dxy 16 -1.166959 1 P dxz + 14 0.201723 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 7.428512D-01 + MO Center= -2.4D-17, -7.9D-17, -1.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.985549 1 P dyy 19 -0.577739 1 P dzz + 14 -0.407811 1 P dxx 15 0.233801 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 7.428512D-01 + MO Center= 1.3D-16, -1.1D-17, 1.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.886786 1 P dxx 19 -0.812373 1 P dzz + 15 -0.256694 1 P dxy 16 0.150860 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 7.428512D-01 + MO Center= -2.0D-17, 1.6D-16, -7.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.729470 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 7.428512D-01 + MO Center= -3.1D-17, 1.7D-17, 3.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.270075 1 P dxz 15 1.168600 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.277353D+00 + MO Center= -7.0D-17, -2.3D-17, -3.4D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.885812 1 P s 14 2.589667 1 P dxx + 17 2.589667 1 P dyy 19 2.589667 1 P dzz + 2 0.627370 1 P s 1 0.202863 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 8 9 10 + overlap 1.000 1.000 0.817 0.820 0.651 0.999 0.858 0.879 0.968 0.977 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 16 15 14 17 18 19 + overlap 0.987 0.981 0.999 0.970 0.978 0.939 0.985 0.930 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7518 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.34E-4 2.35E-4 2.36E-4 4.72E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.55E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.20 0.21 0.21 0.21 0.21 0.21 4.18E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 2.90E-2 3.37E-2 3.70E-2 3.11E-2 3.25E-2 3.39E-2 6.16E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 4.10E-2 4.47E-2 4.80E-2 4.25E-2 4.49E-2 4.74E-2 8.61E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.60E-2 2.02E-2 2.30E-2 1.93E-2 1.98E-2 2.03E-2 3.69E-4 0.0 0.0 0.0 +dft:excf 40 47 55 7.40E-2 7.50E-2 7.60E-2 7.29E-2 7.55E-2 7.72E-2 1.40E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.10E-4 7.12E-4 7.14E-4 6.49E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.98E-5 4.29E-5 8.58E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.79E-4 9.81E-4 9.82E-4 9.82E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 3.40E-3 3.41E-3 3.41E-3 6.82E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.20 0.21 0.21 0.21 0.21 0.21 4.19E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 7.50E-4 1.00E-3 2.14E-3 2.21E-3 2.23E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.50E-3 6.00E-3 5.75E-3 5.77E-3 5.77E-3 5.77E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.24 0.24 0.24 0.25 0.25 0.25 0.25 0.0 0.0 0.0 +dft:total 1 1 1 0.25 0.25 0.25 0.26 0.26 0.26 0.26 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 9.42D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F T 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F T T F 0.000000 1.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 T T F F F 1.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-2 Exchange Functional 1.000 + Becke 1997-2 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 19.7 + Time prior to 1st pass: 19.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2066808249 -3.41D+02 2.64D-02 3.85D-02 19.7 + 6.28D-03 1.34D-02 + d= 0,ls=0.0,diis 2 -341.2293121959 -2.26D-02 5.93D-03 2.51D-03 19.8 + 6.96D-03 3.39D-03 + d= 0,ls=0.0,diis 3 -341.2313824900 -2.07D-03 1.32D-03 1.46D-04 19.8 + 2.70D-04 6.47D-05 + d= 0,ls=0.0,diis 4 -341.2314605237 -7.80D-05 6.43D-05 2.37D-07 19.9 + 1.64D-04 1.17D-06 + d= 0,ls=0.0,diis 5 -341.2314610967 -5.73D-07 5.09D-06 1.86D-09 19.9 + 6.83D-06 3.11D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.231461096658 + One electron energy = -471.610601264211 + Coulomb energy = 153.546499624082 + Exchange-Corr. energy = -23.167359456529 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990918 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.713157D+01 + MO Center= -2.0D-18, 8.2D-19, -3.2D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996733 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.620555D+00 + MO Center= -3.0D-18, 4.5D-17, 1.5D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045436 1 P s 1 0.299016 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.776398D+00 + MO Center= 5.7D-17, -7.5D-17, -4.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.727863 1 P pz 6 0.506399 1 P py + 5 -0.454640 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.776398D+00 + MO Center= -2.8D-17, -8.2D-18, -3.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.842546 1 P py 5 0.423995 1 P px + 7 -0.321351 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.776398D+00 + MO Center= -2.4D-17, 9.6D-18, -5.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.778751 1 P px 7 0.599893 1 P pz + 6 -0.163090 1 P py + + Vector 6 Occ=1.000000D+00 E=-6.050441D-01 + MO Center= -1.3D-16, 6.9D-17, -5.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.609202 1 P s 4 -0.429074 1 P s + 2 0.355106 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.633480D-01 + MO Center= 5.5D-17, -1.7D-16, 2.1D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.666431 1 P py 10 -0.445935 1 P pz + 12 -0.269989 1 P py 6 -0.230597 1 P py + 13 0.180660 1 P pz 7 0.154302 1 P pz + + Vector 8 Occ=1.000000D+00 E=-2.633480D-01 + MO Center= 3.1D-16, 2.5D-16, 2.7D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.651446 1 P pz 9 0.441976 1 P py + 13 -0.263918 1 P pz 7 -0.225412 1 P pz + 12 -0.179056 1 P py 8 0.154746 1 P px + 6 -0.152932 1 P py + + Vector 9 Occ=1.000000D+00 E=-2.633480D-01 + MO Center= -1.8D-16, 7.8D-17, -5.5D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.786792 1 P px 11 -0.318751 1 P px + 5 -0.272244 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.433557D-01 + MO Center= 4.2D-15, 2.3D-16, -9.9D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.213343 1 P px 8 1.060252 1 P px + 13 -0.279588 1 P pz 5 -0.256090 1 P px + 10 -0.244312 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.433557D-01 + MO Center= 1.9D-16, -2.1D-15, 4.8D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.242180 1 P py 9 1.085450 1 P py + 6 -0.262176 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.433557D-01 + MO Center= -1.7D-16, 1.5D-16, -3.8D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.216642 1 P pz 10 1.063135 1 P pz + 11 0.272736 1 P px 7 -0.256786 1 P pz + 8 0.238324 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.826566D-01 + MO Center= -4.4D-15, 2.1D-15, 1.3D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.842303 1 P s 3 1.497048 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.216774D-01 + MO Center= 6.4D-17, 7.3D-17, -1.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.974847 1 P dxx 17 -0.525319 1 P dyy + 19 -0.449529 1 P dzz 15 -0.276328 1 P dxy + 18 0.258583 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 6.216774D-01 + MO Center= 3.7D-16, 1.5D-17, 5.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.144860 1 P dyz 16 -0.918308 1 P dxz + 15 -0.860901 1 P dxy 14 -0.183121 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 6.216774D-01 + MO Center= 5.5D-17, 1.0D-16, 2.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.868502 1 P dzz 17 -0.788685 1 P dyy + 16 0.385536 1 P dxz 18 0.217495 1 P dyz + 15 -0.196660 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 6.216774D-01 + MO Center= -6.6D-17, 2.0D-16, -1.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.417002 1 P dxz 18 0.692386 1 P dyz + 15 -0.494857 1 P dxy 17 0.292132 1 P dyy + 19 -0.200379 1 P dzz + + Vector 18 Occ=0.000000D+00 E= 6.216774D-01 + MO Center= 3.2D-16, 2.3D-16, 2.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.378018 1 P dxy 18 1.046771 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.238403D+00 + MO Center= 4.2D-17, -1.1D-17, -2.7D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.889983 1 P s 14 2.589894 1 P dxx + 17 2.589894 1 P dyy 19 2.589894 1 P dzz + 2 0.629813 1 P s 1 0.203281 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.711771D+01 + MO Center= -1.8D-18, 2.5D-19, -2.1D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996777 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.610815D+00 + MO Center= -1.4D-17, -2.1D-17, -3.7D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045379 1 P s 1 0.298891 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.757666D+00 + MO Center= 2.1D-17, 1.1D-17, 3.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.691109 1 P px 7 0.576231 1 P pz + 6 0.428767 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.757666D+00 + MO Center= -1.3D-17, -5.0D-18, -2.0D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.703433 1 P py 7 -0.692046 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.757666D+00 + MO Center= 8.7D-18, 1.2D-17, -9.0D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.704354 1 P px 6 -0.561120 1 P py + 7 -0.427252 1 P pz + + Vector 6 Occ=1.000000D+00 E=-4.692843D-01 + MO Center= -7.1D-17, -2.3D-16, 1.0D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.598029 1 P s 4 -0.526396 1 P s + 2 0.357871 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.135362D-01 + MO Center= 5.5D-17, 6.6D-17, 2.7D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.532274 1 P py 12 -0.452473 1 P py + 10 0.272715 1 P pz 13 -0.231828 1 P pz + 6 -0.199502 1 P py + + Vector 8 Occ=0.000000D+00 E=-1.135362D-01 + MO Center= 1.1D-16, 2.1D-16, -4.9D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.551341 1 P pz 13 -0.468681 1 P pz + 9 -0.263837 1 P py 12 0.224281 1 P py + 7 -0.206649 1 P pz + + Vector 9 Occ=0.000000D+00 E=-1.135362D-01 + MO Center= 9.4D-17, -1.9D-17, -7.7D-18, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.594073 1 P px 11 -0.505006 1 P px + 5 -0.222665 1 P px 9 -0.159462 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.887865D-01 + MO Center= -1.0D-13, 9.2D-15, -3.4D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.202067 1 P px 11 1.175467 1 P px + 5 -0.303430 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.887865D-01 + MO Center= -2.0D-15, -2.0D-14, -3.8D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.183647 1 P py 12 1.157455 1 P py + 6 -0.298780 1 P py 10 0.217806 1 P pz + 13 0.212986 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.887865D-01 + MO Center= -2.9D-15, -1.1D-14, 5.9D-14, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.186978 1 P pz 13 1.160712 1 P pz + 7 -0.299621 1 P pz 9 -0.213538 1 P py + 12 -0.208812 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.920480D-01 + MO Center= 1.1D-13, 2.2D-14, -5.2D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.816924 1 P s 3 1.500437 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.489360D-01 + MO Center= 2.4D-17, 2.9D-17, -3.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.419255 1 P dyz 15 -0.981469 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 7.489360D-01 + MO Center= -1.8D-16, 9.7D-17, -3.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.996423 1 P dxx 19 -0.521020 1 P dzz + 17 -0.475402 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 7.489360D-01 + MO Center= -2.6D-17, 1.7D-17, -3.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.864359 1 P dyy 19 -0.849287 1 P dzz + 18 -0.160757 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.489360D-01 + MO Center= 1.4D-16, 5.2D-17, 8.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.383541 1 P dxy 18 0.901984 1 P dyz + 16 0.449286 1 P dxz 17 0.153052 1 P dyy + + Vector 18 Occ=0.000000D+00 E= 7.489360D-01 + MO Center= -2.1D-16, 1.2D-17, 1.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.661145 1 P dxz 18 -0.371247 1 P dyz + 15 -0.310720 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.288090D+00 + MO Center= 2.6D-18, -1.1D-17, 2.8D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.890305 1 P s 14 2.589317 1 P dxx + 17 2.589317 1 P dyy 19 2.589317 1 P dzz + 2 0.626947 1 P s 1 0.202926 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 7 9 10 + overlap 1.000 1.000 0.922 0.881 0.820 0.999 0.840 0.870 0.956 0.939 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 14 16 18 17 19 + overlap 0.945 0.922 0.999 0.969 0.788 0.967 0.763 0.943 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7530 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 7.50E-4 1.00E-3 2.30E-4 2.32E-4 2.34E-4 4.68E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.50E-2 2.60E-2 2.63E-2 2.63E-2 2.63E-2 2.63E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.20 0.21 0.21 0.21 0.21 0.21 4.17E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 2.90E-2 3.40E-2 3.70E-2 3.16E-2 3.24E-2 3.38E-2 5.63E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 4.30E-2 4.57E-2 4.80E-2 4.25E-2 4.49E-2 4.61E-2 7.68E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.80E-2 2.00E-2 2.20E-2 1.92E-2 1.98E-2 2.07E-2 3.46E-4 0.0 0.0 0.0 +dft:excf 35 47 60 7.20E-2 7.45E-2 7.60E-2 7.26E-2 7.54E-2 7.91E-2 1.32E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.06E-4 7.08E-4 7.09E-4 6.45E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.77E-5 3.98E-5 4.15E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.82E-4 9.85E-4 9.86E-4 9.86E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 3.41E-3 3.41E-3 3.41E-3 6.82E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.20 0.21 0.21 0.21 0.21 0.21 4.18E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 2.16E-3 2.23E-3 2.25E-3 2.96E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 4.00E-3 6.00E-3 5.89E-3 5.91E-3 5.92E-3 5.92E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.24 0.24 0.25 0.25 0.25 0.25 0.25 0.0 0.0 0.0 +dft:total 1 1 1 0.25 0.25 0.25 0.26 0.26 0.26 0.26 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.269288 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F T 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F T T F 0.000000 1.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 T T F F F 1.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.269 + Becke 1997-3 Exchange Functional 1.000 + Becke 1997-3 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 19.9 + Time prior to 1st pass: 19.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1511459914 -3.41D+02 2.35D-02 3.41D-02 20.0 + 5.73D-03 1.32D-02 + d= 0,ls=0.0,diis 2 -341.1695308866 -1.84D-02 5.38D-03 1.97D-03 20.0 + 6.03D-03 2.51D-03 + d= 0,ls=0.0,diis 3 -341.1711718744 -1.64D-03 1.14D-03 1.18D-04 20.1 + 4.37D-04 6.70D-05 + d= 0,ls=0.0,diis 4 -341.1712351659 -6.33D-05 5.24D-05 2.06D-07 20.1 + 1.53D-04 1.14D-06 + d= 0,ls=0.0,diis 5 -341.1712355906 -4.25D-07 1.41D-06 2.53D-10 20.2 + 5.88D-06 1.82D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.171235590573 + One electron energy = -471.453295001745 + Coulomb energy = 153.371294993382 + Exchange-Corr. energy = -23.089235582210 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989958 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.734211D+01 + MO Center= -1.1D-18, 3.0D-19, 1.2D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996798 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.681360D+00 + MO Center= 2.1D-17, 4.2D-17, -1.5D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044667 1 P s 1 0.298643 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.812993D+00 + MO Center= -2.3D-17, 3.6D-17, 7.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.877703 1 P pz 6 0.458517 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.812993D+00 + MO Center= -6.2D-17, -2.3D-17, 2.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.958289 1 P px 7 -0.207385 1 P pz + 6 0.174845 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.812993D+00 + MO Center= 2.0D-17, -6.1D-17, 9.5D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.866653 1 P py 7 -0.422523 1 P pz + 5 -0.249565 1 P px + + Vector 6 Occ=1.000000D+00 E=-6.211278D-01 + MO Center= -5.7D-17, 7.6D-17, -3.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.620561 1 P s 4 -0.437839 1 P s + 2 0.357371 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.722790D-01 + MO Center= -1.4D-16, 2.7D-16, -4.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.668625 1 P py 10 0.312324 1 P pz + 12 -0.289218 1 P py 8 0.277043 1 P px + 6 -0.233431 1 P py + + Vector 8 Occ=1.000000D+00 E=-2.722790D-01 + MO Center= 2.2D-16, -2.2D-16, 2.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.608136 1 P px 9 -0.395836 1 P py + 10 0.307968 1 P pz 11 -0.263053 1 P px + 5 -0.212313 1 P px 12 0.171221 1 P py + + Vector 9 Occ=1.000000D+00 E=-2.722790D-01 + MO Center= -1.6D-17, -1.1D-16, 2.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.654957 1 P pz 8 -0.418064 1 P px + 13 -0.283306 1 P pz 7 -0.228659 1 P pz + 11 0.180836 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.473954D-01 + MO Center= -6.8D-17, 2.8D-15, 2.3D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.242264 1 P py 9 1.099353 1 P py + 6 -0.267508 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.473954D-01 + MO Center= -2.8D-15, 6.9D-17, -2.3D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.957836 1 P px 8 0.847646 1 P px + 13 0.794555 1 P pz 10 0.703149 1 P pz + 5 -0.206260 1 P px 7 -0.171099 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.473954D-01 + MO Center= 3.5D-15, 2.0D-16, -4.3D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.954974 1 P pz 10 0.845114 1 P pz + 11 -0.796128 1 P px 8 -0.704541 1 P px + 7 -0.205643 1 P pz 5 0.171438 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.801419D-01 + MO Center= -9.7D-16, -3.2D-15, 6.3D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.840229 1 P s 3 1.509684 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.417753D-01 + MO Center= -1.5D-17, 3.7D-16, 4.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.977533 1 P dyy 14 -0.671279 1 P dxx + 19 -0.306254 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 6.417753D-01 + MO Center= -6.4D-17, -3.1D-17, 3.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.950052 1 P dzz 14 -0.739748 1 P dxx + 17 -0.210304 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 6.417753D-01 + MO Center= 4.3D-16, 2.3D-16, -3.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.503301 1 P dxz 18 0.842569 1 P dyz + 15 0.172111 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 6.417753D-01 + MO Center= 1.7D-16, 2.3D-16, -5.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.291272 1 P dxy 18 0.934126 1 P dyz + 16 -0.669812 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 6.417753D-01 + MO Center= 9.1D-17, 5.8D-17, 1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.189554 1 P dyz 15 1.139026 1 P dxy + 16 0.536249 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.247292D+00 + MO Center= 9.2D-18, -1.2D-18, -4.4D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.885630 1 P s 14 2.590204 1 P dxx + 17 2.590204 1 P dyy 19 2.590204 1 P dzz + 2 0.629561 1 P s 1 0.203036 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.732822D+01 + MO Center= -9.4D-19, -2.6D-19, 3.4D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996840 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.666577D+00 + MO Center= -2.0D-17, 5.5D-17, -7.8D-18, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044929 1 P s 1 0.298625 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.789872D+00 + MO Center= -1.6D-18, -1.1D-16, 1.4D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.863474 1 P py 5 0.359947 1 P px + 7 -0.342454 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.789872D+00 + MO Center= 3.0D-17, -6.7D-17, 3.6D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.744002 1 P pz 6 0.483752 1 P py + 5 -0.452624 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.789872D+00 + MO Center= 3.5D-17, 1.7D-17, 2.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.811167 1 P px 7 0.567107 1 P pz + + Vector 6 Occ=1.000000D+00 E=-4.884583D-01 + MO Center= 5.8D-17, 1.7D-17, 2.3D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.609162 1 P s 4 -0.497322 1 P s + 2 0.357885 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.104781D-01 + MO Center= -2.0D-17, -1.3D-16, 4.9D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.568763 1 P pz 13 -0.521165 1 P pz + 7 -0.216571 1 P pz + + Vector 8 Occ=0.000000D+00 E=-1.104781D-01 + MO Center= 1.7D-17, 1.4D-16, 3.6D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.475995 1 P py 12 -0.436160 1 P py + 8 -0.353279 1 P px 11 0.323714 1 P px + 6 -0.181247 1 P py + + Vector 9 Occ=0.000000D+00 E=-1.104781D-01 + MO Center= 3.0D-17, -3.0D-17, -1.3D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.462201 1 P px 11 -0.423521 1 P px + 9 0.332750 1 P py 12 -0.304903 1 P py + 5 -0.175994 1 P px 10 0.166990 1 P pz + 13 -0.153015 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.699298D-01 + MO Center= -4.9D-15, -1.1D-15, -1.9D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.119356 1 P px 11 1.076200 1 P px + 10 0.402369 1 P pz 13 0.386856 1 P pz + 5 -0.284802 1 P px 9 0.263108 1 P py + 12 0.252964 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.699298D-01 + MO Center= -1.7D-16, -7.2D-16, 8.3D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.926439 1 P pz 13 0.890721 1 P pz + 9 -0.776629 1 P py 12 -0.746687 1 P py + 7 -0.235718 1 P pz 6 0.197601 1 P py + 8 -0.150473 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.699298D-01 + MO Center= 2.7D-15, -5.4D-15, -3.9D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.900947 1 P py 12 0.866212 1 P py + 10 0.681097 1 P pz 13 0.654838 1 P pz + 8 -0.456601 1 P px 11 -0.438997 1 P px + 6 -0.229232 1 P py 7 -0.173294 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.914790D-01 + MO Center= 2.5D-15, 7.0D-15, 5.2D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.825099 1 P s 3 1.490692 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.473805D-01 + MO Center= -2.1D-16, 3.0D-17, -5.0D-19, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.886338 1 P dyy 14 0.841085 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 7.473805D-01 + MO Center= -8.4D-18, 8.1D-17, -2.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.990097 1 P dzz 14 -0.530973 1 P dxx + 17 -0.459124 1 P dyy 15 0.162149 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 7.473805D-01 + MO Center= -9.3D-19, 1.3D-16, 3.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.664161 1 P dxy 18 -0.381350 1 P dyz + 16 0.217425 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 7.473805D-01 + MO Center= 2.2D-17, -1.0D-16, 7.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.218111 1 P dyz 16 1.139881 1 P dxz + 15 -0.440860 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.473805D-01 + MO Center= -4.2D-18, 3.0D-18, -3.3D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.275685 1 P dxz 18 1.166327 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.288458D+00 + MO Center= -3.2D-17, 4.8D-17, 1.1D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.891672 1 P s 14 2.589342 1 P dxx + 17 2.589342 1 P dyy 19 2.589342 1 P dzz + 2 0.628224 1 P s 1 0.203141 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 9 8 7 12 + overlap 1.000 1.000 0.833 0.645 0.810 0.999 0.849 0.831 0.923 0.770 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 11 13 14 15 18 17 16 19 + overlap 0.896 0.690 0.999 0.963 0.953 0.972 0.819 0.822 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.23E-4 2.25E-4 4.50E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.45E-2 2.50E-2 2.65E-2 2.65E-2 2.65E-2 2.65E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.24 0.24 0.24 0.24 0.24 0.24 4.84E-2 0.0 0.0 0.0 +dft:xcrho 30 47 70 2.90E-2 3.22E-2 3.50E-2 3.18E-2 3.24E-2 3.33E-2 4.75E-4 0.0 0.0 0.0 +dft:tabcd 30 47 70 4.00E-2 4.20E-2 4.30E-2 4.10E-2 4.30E-2 4.39E-2 6.27E-4 0.0 0.0 0.0 +dft:ebf 30 47 70 1.60E-2 2.10E-2 2.40E-2 1.90E-2 1.98E-2 2.08E-2 2.97E-4 0.0 0.0 0.0 +dft:excf 30 47 70 0.10 0.11 0.11 0.11 0.11 0.11 1.64E-3 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 7.24E-4 7.25E-4 7.27E-4 6.61E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.55E-5 3.78E-5 4.05E-5 8.11E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 5.00E-4 1.00E-3 9.85E-4 9.86E-4 9.87E-4 9.87E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 2.25E-3 3.00E-3 3.41E-3 3.41E-3 3.41E-3 6.82E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.24 0.24 0.24 0.24 0.24 0.24 4.86E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.50E-3 2.00E-3 2.15E-3 2.22E-3 2.24E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.25E-3 6.00E-3 5.94E-3 5.96E-3 5.96E-3 5.96E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.27 0.28 0.28 0.28 0.28 0.28 0.28 0.0 0.0 0.0 +dft:total 1 1 1 0.28 0.28 0.28 0.29 0.29 0.29 0.29 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 9.42D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F T 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F T T F 0.000000 1.000000 + 40 F F F F F 0.000000 0.000000 + 41 T T F F F 1.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.000 + Becke 1997-D Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 20.2 + Time prior to 1st pass: 20.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1930004135 -3.41D+02 3.21D-02 5.17D-02 20.3 + 9.02D-03 2.67D-02 + d= 0,ls=0.0,diis 2 -341.2194930019 -2.65D-02 1.02D-02 5.36D-03 20.3 + 8.96D-03 4.37D-03 + d= 0,ls=0.0,diis 3 -341.2228640426 -3.37D-03 2.35D-03 5.42D-04 20.4 + 2.13D-03 5.32D-04 + d= 0,ls=0.0,diis 4 -341.2232634846 -3.99D-04 5.58D-05 3.54D-07 20.4 + 1.03D-04 6.56D-07 + d= 0,ls=0.0,diis 5 -341.2232639358 -4.51D-07 2.22D-06 6.70D-10 20.4 + 5.73D-06 3.64D-09 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + + + Total DFT energy = -341.223263935768 + One electron energy = -471.702151551518 + Coulomb energy = 153.646309604026 + Exchange-Corr. energy = -23.167421988275 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999991646 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.635185D+01 + MO Center= 1.3D-18, -2.8D-20, -3.2D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996593 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.380618D+00 + MO Center= 7.7D-17, -1.9D-18, 7.4D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043914 1 P s 1 0.298700 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.611411D+00 + MO Center= 8.7D-18, 3.5D-17, -4.9D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.780557 1 P pz 6 -0.544802 1 P py + 5 -0.293455 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.611411D+00 + MO Center= 1.8D-17, 3.5D-17, 3.9D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.796105 1 P px 6 -0.588244 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.611411D+00 + MO Center= 2.4D-17, -3.1D-19, -1.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.608723 1 P pz 6 0.591062 1 P py + 5 0.521820 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.406615D-01 + MO Center= -3.9D-16, -7.7D-16, -3.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.635837 1 P s 4 -0.417141 1 P s + 2 0.359141 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.266066D-01 + MO Center= 2.4D-17, -1.8D-16, 5.4D-18, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.732077 1 P pz 9 -0.317675 1 P py + 13 -0.281229 1 P pz 7 -0.252977 1 P pz + 8 0.156607 1 P px + + Vector 8 Occ=1.000000D+00 E=-2.266066D-01 + MO Center= -2.1D-16, 3.8D-16, 1.6D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.705375 1 P py 10 0.349689 1 P pz + 12 -0.270972 1 P py 6 -0.243750 1 P py + 8 -0.203818 1 P px + + Vector 9 Occ=1.000000D+00 E=-2.266066D-01 + MO Center= 4.3D-16, 1.7D-16, -1.7D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.771564 1 P px 11 -0.296398 1 P px + 5 -0.266622 1 P px 9 0.250813 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.219638D-01 + MO Center= 4.4D-17, -8.7D-15, 7.0D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.248637 1 P py 9 1.080171 1 P py + 6 -0.260618 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.219638D-01 + MO Center= -1.0D-15, -2.4D-16, -2.7D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.187425 1 P pz 10 1.027218 1 P pz + 11 0.386172 1 P px 8 0.334070 1 P px + 7 -0.247842 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.219638D-01 + MO Center= -3.2D-15, -5.0D-16, 1.1D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.191651 1 P px 8 1.030874 1 P px + 13 -0.387246 1 P pz 10 -0.334999 1 P pz + 5 -0.248724 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.505806D-01 + MO Center= 3.9D-15, 8.6D-15, 1.0D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.844991 1 P s 3 1.517953 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.650068D-01 + MO Center= -7.8D-17, 8.1D-17, 2.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.979162 1 P dyy 19 -0.663639 1 P dzz + 14 -0.315523 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 5.650068D-01 + MO Center= -5.7D-17, -2.1D-18, -7.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.946919 1 P dxx 19 -0.745068 1 P dzz + 17 -0.201850 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 5.650068D-01 + MO Center= 5.7D-16, 1.1D-15, -5.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.530196 1 P dxy 18 -0.698834 1 P dyz + 16 -0.397261 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 5.650068D-01 + MO Center= 6.0D-16, 3.4D-16, 3.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.455524 1 P dxz 15 0.677012 1 P dxy + 18 0.648672 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 5.650068D-01 + MO Center= 2.7D-16, -3.0D-16, 1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.445662 1 P dyz 16 -0.846032 1 P dxz + 15 0.437548 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.144483D+00 + MO Center= 4.1D-17, -6.2D-17, -5.1D-18, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.881902 1 P s 14 2.590533 1 P dxx + 17 2.590533 1 P dyy 19 2.590533 1 P dzz + 2 0.629893 1 P s 1 0.203355 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.633947D+01 + MO Center= -1.3D-18, -2.2D-19, 2.2D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996630 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.375759D+00 + MO Center= -5.7D-17, -5.6D-17, -7.7D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043985 1 P s 1 0.298650 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.598692D+00 + MO Center= -2.9D-17, 1.7D-16, -9.6D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.942958 1 P py 7 0.277244 1 P pz + 5 0.166399 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.598692D+00 + MO Center= 2.0D-17, -3.7D-17, -2.4D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.683793 1 P px 7 0.654331 1 P pz + 6 -0.313049 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.598692D+00 + MO Center= 2.6D-17, -7.7D-20, 8.3D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.706017 1 P px 7 -0.699077 1 P pz + + Vector 6 Occ=1.000000D+00 E=-4.210172D-01 + MO Center= -3.2D-17, -3.3D-16, 2.3D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.603283 1 P s 4 -0.557843 1 P s + 2 0.361807 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.420570D-01 + MO Center= -3.4D-17, -9.1D-17, -1.4D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.441604 1 P py 12 -0.402777 1 P py + 10 0.398518 1 P pz 13 -0.363479 1 P pz + 6 -0.167254 1 P py 7 -0.150935 1 P pz + + Vector 8 Occ=0.000000D+00 E=-1.420570D-01 + MO Center= -5.7D-17, 2.0D-16, -2.4D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.410349 1 P pz 13 -0.374270 1 P pz + 9 -0.368907 1 P py 12 0.336471 1 P py + 8 0.222170 1 P px 11 -0.202636 1 P px + 7 -0.155416 1 P pz + + Vector 9 Occ=0.000000D+00 E=-1.420570D-01 + MO Center= 2.2D-16, 2.6D-17, -5.1D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.551789 1 P px 11 -0.503274 1 P px + 5 -0.208985 1 P px 10 -0.163203 1 P pz + 9 0.150772 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.391419D-01 + MO Center= -1.2D-14, -1.8D-14, 1.6D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.807518 1 P s 3 1.519014 1 P s + + Vector 11 Occ=0.000000D+00 E= 2.437187D-01 + MO Center= 3.7D-15, 1.4D-14, 4.3D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.124426 1 P py 12 1.082191 1 P py + 10 0.360393 1 P pz 13 0.346857 1 P pz + 8 0.297181 1 P px 6 -0.284771 1 P py + 11 0.286018 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.437187D-01 + MO Center= -5.6D-16, 6.1D-15, -1.9D-14, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.152628 1 P pz 13 1.109334 1 P pz + 9 -0.386840 1 P py 12 -0.372310 1 P py + 7 -0.291914 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.437187D-01 + MO Center= 1.0D-14, -2.2D-15, -1.3D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.178931 1 P px 11 1.134649 1 P px + 5 -0.298575 1 P px 9 -0.261829 1 P py + 12 -0.251994 1 P py 10 -0.155242 1 P pz + + Vector 14 Occ=0.000000D+00 E= 7.129921D-01 + MO Center= -1.1D-17, -9.6D-17, 3.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.869237 1 P dyy 19 -0.847425 1 P dzz + 15 0.185277 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 7.129921D-01 + MO Center= -9.3D-17, -5.3D-17, -4.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.945272 1 P dxx 17 -0.480947 1 P dyy + 19 -0.464325 1 P dzz 15 0.432470 1 P dxy + 18 0.362983 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 7.129921D-01 + MO Center= -6.2D-16, 3.5D-16, -3.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.442521 1 P dxz 18 -0.881703 1 P dyz + 15 -0.249247 1 P dxy 14 0.159661 1 P dxx + + Vector 17 Occ=0.000000D+00 E= 7.129921D-01 + MO Center= -2.5D-16, -2.7D-16, 3.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.444109 1 P dyz 16 0.864521 1 P dxz + 15 -0.337700 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.129921D-01 + MO Center= -4.7D-17, 1.6D-17, -8.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.613219 1 P dxy 16 0.394069 1 P dxz + 14 -0.253079 1 P dxx 19 0.233646 1 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.212738D+00 + MO Center= -5.0D-18, 1.2D-17, -1.3D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.885078 1 P s 14 2.589435 1 P dxx + 17 2.589435 1 P dyy 19 2.589435 1 P dzz + 2 0.626089 1 P s 1 0.202989 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 7 9 11 + overlap 1.000 1.000 0.803 0.660 0.819 0.997 0.918 0.916 0.960 0.875 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 13 10 14 15 18 17 16 19 + overlap 0.871 0.944 0.997 0.949 0.903 0.773 0.652 0.873 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7561 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.25E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.52E-2 2.60E-2 2.65E-2 2.65E-2 2.65E-2 2.65E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.20 0.20 0.20 0.21 0.21 0.21 4.13E-2 0.0 0.0 0.0 +dft:xcrho 30 47 60 3.10E-2 3.25E-2 3.40E-2 3.11E-2 3.24E-2 3.45E-2 5.75E-4 0.0 0.0 0.0 +dft:tabcd 30 47 60 4.20E-2 4.52E-2 4.90E-2 4.35E-2 4.46E-2 4.58E-2 7.64E-4 0.0 0.0 0.0 +dft:ebf 30 47 60 2.00E-2 2.20E-2 2.30E-2 1.93E-2 1.97E-2 2.03E-2 3.38E-4 0.0 0.0 0.0 +dft:excf 30 47 60 7.00E-2 7.47E-2 8.30E-2 7.25E-2 7.50E-2 7.78E-2 1.30E-3 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 7.25E-4 7.27E-4 7.30E-4 6.64E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.86E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 9.92E-4 9.93E-4 9.93E-4 9.93E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 3.40E-3 3.40E-3 3.40E-3 6.79E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.20 0.20 0.20 0.21 0.21 0.21 4.14E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 2.16E-3 2.22E-3 2.25E-3 2.96E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.00E-3 5.00E-3 5.91E-3 5.91E-3 5.91E-3 5.91E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.24 0.24 0.24 0.25 0.25 0.25 0.25 0.0 0.0 0.0 +dft:total 1 1 1 0.24 0.25 0.25 0.26 0.26 0.26 0.26 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F T 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F T T F 0.000000 1.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 T T F F F 1.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.000 + Becke 1997GGA-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 20.5 + Time prior to 1st pass: 20.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2389097947 -3.41D+02 3.28D-02 5.22D-02 20.5 + 6.27D-03 1.97D-02 + d= 0,ls=0.0,diis 2 -341.2685029449 -2.96D-02 8.89D-03 4.69D-03 20.6 + 8.75D-03 4.71D-03 + d= 0,ls=0.0,diis 3 -341.2716022051 -3.10D-03 2.01D-03 3.66D-04 20.6 + 1.45D-03 3.24D-04 + d= 0,ls=0.0,diis 4 -341.2718533244 -2.51D-04 4.62D-05 3.20D-07 20.7 + 1.10D-04 7.15D-07 + d= 0,ls=0.0,diis 5 -341.2718536359 -3.11D-07 1.32D-06 7.99D-11 20.7 + 5.10D-07 2.57D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.271853635877 + One electron energy = -471.820744027466 + Coulomb energy = 153.780821941112 + Exchange-Corr. energy = -23.231931549524 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999992289 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.632625D+01 + MO Center= -2.8D-21, 1.2D-19, -3.1D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996559 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.395300D+00 + MO Center= 6.8D-17, 2.6D-17, 1.7D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045232 1 P s 1 0.299224 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.622716D+00 + MO Center= 8.0D-18, 9.2D-17, -1.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.802938 1 P py 7 -0.506123 1 P pz + 5 0.303774 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.622716D+00 + MO Center= 6.1D-18, -2.6D-17, 1.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.906013 1 P px 6 -0.403674 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.622716D+00 + MO Center= -4.8D-17, -4.6D-18, -1.1D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.853025 1 P pz 6 0.430681 1 P py + 5 0.282860 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.450892D-01 + MO Center= -2.4D-16, -5.4D-16, -7.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.621439 1 P s 4 -0.415798 1 P s + 2 0.356336 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.302280D-01 + MO Center= 5.3D-17, 5.3D-17, 4.6D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.795947 1 P pz 13 -0.290798 1 P pz + 7 -0.273102 1 P pz 9 0.206376 1 P py + + Vector 8 Occ=1.000000D+00 E=-2.302280D-01 + MO Center= -1.1D-16, -6.8D-17, -1.3D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.757983 1 P px 9 -0.318332 1 P py + 11 -0.276928 1 P px 5 -0.260076 1 P px + + Vector 9 Occ=1.000000D+00 E=-2.302280D-01 + MO Center= 2.6D-16, 2.7D-16, -2.7D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.730656 1 P py 8 0.318724 1 P px + 12 -0.266944 1 P py 6 -0.250699 1 P py + 10 -0.205772 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.295585D-01 + MO Center= 6.5D-15, -5.8D-15, 8.9D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.882966 1 P pz 10 0.756781 1 P pz + 11 0.692071 1 P px 8 0.593167 1 P px + 12 -0.564397 1 P py 9 -0.483739 1 P py + 7 -0.181481 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.295585D-01 + MO Center= 5.0D-15, 3.0D-16, -3.8D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.012203 1 P px 8 0.867549 1 P px + 13 -0.738360 1 P pz 10 -0.632841 1 P pz + 5 -0.208044 1 P px 7 0.151760 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.295585D-01 + MO Center= 1.6D-15, 6.7D-15, 3.1D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.118564 1 P py 9 0.958710 1 P py + 13 0.502326 1 P pz 10 0.430538 1 P pz + 11 0.271327 1 P px 8 0.232552 1 P px + 6 -0.229905 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.568242D-01 + MO Center= -1.4D-14, -1.8D-15, -7.7D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.845304 1 P s 3 1.510309 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.601910D-01 + MO Center= 3.4D-16, 9.0D-16, 4.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.463810 1 P dxy 16 0.839694 1 P dxz + 18 -0.234843 1 P dyz 17 0.173109 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.601910D-01 + MO Center= 4.2D-18, -7.3D-17, 7.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.912712 1 P dzz 17 -0.778644 1 P dyy + 15 0.253189 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 5.601910D-01 + MO Center= 2.1D-16, 2.2D-16, -2.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.989345 1 P dxx 17 -0.603044 1 P dyy + 19 -0.386300 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 5.601910D-01 + MO Center= 1.4D-16, 2.6D-16, 3.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.581448 1 P dyz 16 0.689029 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 5.601910D-01 + MO Center= 6.3D-16, 2.4D-16, -4.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.339089 1 P dxz 15 -0.874794 1 P dxy + 18 -0.662925 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.155027D+00 + MO Center= 7.2D-17, 6.4D-17, 3.1D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.885317 1 P s 14 2.590286 1 P dxx + 17 2.590286 1 P dyy 19 2.590286 1 P dzz + 2 0.629447 1 P s 1 0.203306 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.631361D+01 + MO Center= 8.3D-19, 5.2D-19, -1.1D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996601 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.392376D+00 + MO Center= 1.5D-16, 1.1D-16, -1.7D-18, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045529 1 P s 1 0.299245 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.610538D+00 + MO Center= -2.8D-17, 3.4D-17, 7.5D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.742240 1 P px 6 -0.625837 1 P py + 7 -0.229189 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.610538D+00 + MO Center= -1.6D-17, -2.0D-17, -6.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.614500 1 P px 7 0.598012 1 P pz + 6 0.509796 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.610538D+00 + MO Center= -2.0D-18, -2.1D-17, 1.5D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.764836 1 P pz 6 -0.586137 1 P py + 5 -0.258049 1 P px + + Vector 6 Occ=1.000000D+00 E=-4.169083D-01 + MO Center= 4.7D-17, -2.3D-16, -1.4D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.570010 1 P s 3 0.559969 1 P s + 2 0.356231 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.399607D-01 + MO Center= 1.0D-16, -6.3D-17, 5.9D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.484518 1 P pz 13 -0.442135 1 P pz + 9 -0.337132 1 P py 12 0.307641 1 P py + 7 -0.182558 1 P pz + + Vector 8 Occ=0.000000D+00 E=-1.399607D-01 + MO Center= -3.9D-17, -5.0D-18, 1.1D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.425292 1 P py 12 -0.388090 1 P py + 10 0.333138 1 P pz 13 -0.303997 1 P pz + 8 -0.248639 1 P px 11 0.226889 1 P px + 6 -0.160243 1 P py + + Vector 9 Occ=0.000000D+00 E=-1.399607D-01 + MO Center= -2.3D-16, -7.5D-17, 8.3D-19, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.535345 1 P px 11 -0.488516 1 P px + 9 0.243196 1 P py 12 -0.221922 1 P py + 5 -0.201709 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.503825D-01 + MO Center= -2.8D-14, -4.2D-16, -3.0D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.211023 1 P px 11 1.165389 1 P px + 5 -0.305305 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.503825D-01 + MO Center= 2.7D-15, -9.2D-15, -2.5D-14, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.132921 1 P pz 13 1.090231 1 P pz + 9 0.428768 1 P py 12 0.412611 1 P py + 7 -0.285615 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.503825D-01 + MO Center= 6.0D-16, 2.0D-14, -7.6D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.139555 1 P py 12 1.096614 1 P py + 10 -0.428226 1 P pz 13 -0.412089 1 P pz + 6 -0.287288 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.534992D-01 + MO Center= 2.5D-14, -9.9D-15, 3.5D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.803707 1 P s 3 1.502735 1 P s + 14 -0.152218 1 P dxx 17 -0.152218 1 P dyy + 19 -0.152218 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 7.164030D-01 + MO Center= -4.7D-17, -8.6D-17, 2.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.931301 1 P dyy 19 -0.746331 1 P dzz + 16 0.270150 1 P dxz 14 -0.184970 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 7.164030D-01 + MO Center= -1.1D-16, -6.5D-17, -3.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.973201 1 P dxx 19 -0.652436 1 P dzz + 17 -0.320765 1 P dyy 15 0.182571 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 7.164030D-01 + MO Center= -1.3D-16, -1.1D-16, 2.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.524162 1 P dxz 18 0.777545 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.164030D-01 + MO Center= -2.3D-16, -1.9D-16, -1.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.717302 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.164030D-01 + MO Center= 6.3D-17, -1.1D-16, -2.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.542855 1 P dyz 16 -0.758636 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.229771D+00 + MO Center= -1.6D-17, 8.0D-18, 6.5D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.893435 1 P s 14 2.589015 1 P dxx + 17 2.589015 1 P dyy 19 2.589015 1 P dzz + 2 0.626827 1 P s 1 0.203339 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 9 9 12 + overlap 1.000 1.000 0.942 0.953 0.909 0.996 0.686 0.665 0.661 0.642 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 17 14 15 16 18 19 + overlap 0.727 0.684 0.996 0.869 0.906 0.943 0.767 0.691 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7572 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.26E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.60E-2 2.70E-2 2.63E-2 2.63E-2 2.63E-2 2.63E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.20 0.20 0.20 0.21 0.21 0.21 4.14E-2 0.0 0.0 0.0 +dft:xcrho 30 47 65 2.90E-2 3.22E-2 3.80E-2 3.10E-2 3.24E-2 3.48E-2 5.36E-4 0.0 0.0 0.0 +dft:tabcd 30 47 65 4.00E-2 4.37E-2 4.80E-2 4.37E-2 4.50E-2 4.61E-2 7.10E-4 0.0 0.0 0.0 +dft:ebf 30 47 65 1.80E-2 1.87E-2 1.90E-2 1.93E-2 1.98E-2 2.04E-2 3.13E-4 0.0 0.0 0.0 +dft:excf 30 47 65 7.00E-2 7.37E-2 7.70E-2 7.24E-2 7.49E-2 7.77E-2 1.20E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 1.50E-3 2.00E-3 7.29E-4 7.30E-4 7.30E-4 6.64E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.87E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 9.88E-4 9.89E-4 9.90E-4 9.90E-5 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 3.40E-3 3.40E-3 3.41E-3 6.81E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.20 0.20 0.20 0.21 0.21 0.21 4.15E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 7.50E-4 1.00E-3 2.12E-3 2.20E-3 2.23E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.00E-3 5.00E-3 5.84E-3 5.86E-3 5.86E-3 5.86E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.23 0.24 0.24 0.25 0.25 0.25 0.25 0.0 0.0 0.0 +dft:total 1 1 1 0.24 0.25 0.25 0.26 0.26 0.26 0.26 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 9.42D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.219847 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F T 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F T T F 0.000000 1.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 T T F F F 1.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.220 + Becke 1998 Exchange Functional 1.000 + Becke 1998 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 20.7 + Time prior to 1st pass: 20.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1603727616 -3.41D+02 2.52D-02 3.91D-02 20.8 + 7.04D-03 1.73D-02 + d= 0,ls=0.0,diis 2 -341.1802698841 -1.99D-02 6.49D-03 2.66D-03 20.8 + 6.69D-03 3.00D-03 + d= 0,ls=0.0,diis 3 -341.1823640731 -2.09D-03 1.49D-03 2.02D-04 20.9 + 5.44D-04 1.00D-04 + d= 0,ls=0.0,diis 4 -341.1824672323 -1.03D-04 5.88D-05 1.88D-07 20.9 + 1.52D-04 9.59D-07 + d= 0,ls=0.0,diis 5 -341.1824677754 -5.43D-07 3.84D-06 1.42D-09 21.0 + 7.98D-06 3.73D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.182467775438 + One electron energy = -471.495202910845 + Coulomb energy = 153.416458020097 + Exchange-Corr. energy = -23.103722884690 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990223 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.716806D+01 + MO Center= 1.4D-18, -3.4D-18, -8.8D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996740 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.620982D+00 + MO Center= -3.1D-17, -3.6D-17, -6.7D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044016 1 P s 1 0.298522 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.776099D+00 + MO Center= 3.2D-17, -2.1D-17, 1.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.961715 1 P px 6 0.249797 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.776099D+00 + MO Center= 1.8D-17, -2.5D-18, -3.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.961750 1 P py 5 -0.253354 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.776099D+00 + MO Center= -3.0D-17, 1.2D-18, 9.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992314 1 P pz + + Vector 6 Occ=1.000000D+00 E=-6.074202D-01 + MO Center= -1.5D-16, -8.2D-17, -1.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.630776 1 P s 4 -0.432687 1 P s + 2 0.358888 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.651757D-01 + MO Center= -2.9D-17, -1.1D-18, 2.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.657774 1 P py 8 -0.354074 1 P px + 12 -0.279582 1 P py 10 -0.263314 1 P pz + 6 -0.229431 1 P py 11 0.150496 1 P px + + Vector 8 Occ=1.000000D+00 E=-2.651757D-01 + MO Center= 5.3D-17, -4.4D-17, -2.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.706906 1 P pz 8 -0.343571 1 P px + 13 -0.300465 1 P pz 7 -0.246569 1 P pz + + Vector 9 Occ=1.000000D+00 E=-2.651757D-01 + MO Center= 1.9D-16, 1.5D-16, 3.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.619645 1 P px 9 0.430222 1 P py + 11 -0.263375 1 P px 10 0.241493 1 P pz + 5 -0.216132 1 P px 12 -0.182862 1 P py + 6 -0.150061 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.364285D-01 + MO Center= 6.7D-15, -1.4D-15, 1.0D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.037641 1 P pz 10 0.915133 1 P pz + 11 0.678018 1 P px 8 0.597969 1 P px + 7 -0.222530 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.364285D-01 + MO Center= -4.5D-15, 7.6D-16, 2.9D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.022156 1 P px 8 0.901477 1 P px + 13 -0.690952 1 P pz 10 -0.609376 1 P pz + 5 -0.219209 1 P px 12 -0.179011 1 P py + 9 -0.157877 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.364285D-01 + MO Center= 1.4D-16, 1.7D-15, 4.1D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.226525 1 P py 9 1.081717 1 P py + 6 -0.263037 1 P py 11 0.223049 1 P px + 8 0.196715 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.753774D-01 + MO Center= -2.7D-15, -1.3D-15, -1.3D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.841422 1 P s 3 1.519822 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.272648D-01 + MO Center= 7.5D-17, 9.0D-17, 3.9D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.967538 1 P dyy 19 -0.641684 1 P dzz + 14 -0.325854 1 P dxx 18 0.294845 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 6.272648D-01 + MO Center= -2.7D-16, 3.2D-16, -2.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.027318 1 P dxy 14 -0.713851 1 P dxx + 19 0.533234 1 P dzz 16 -0.512831 1 P dxz + 17 0.180618 1 P dyy 18 -0.168915 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 6.272648D-01 + MO Center= 7.3D-16, 4.3D-16, -2.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.050979 1 P dxy 16 -0.747491 1 P dxz + 14 0.615664 1 P dxx 19 -0.528715 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 6.272648D-01 + MO Center= 5.3D-17, -2.1D-16, -2.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.661425 1 P dyz 16 -0.384384 1 P dxz + 19 0.153184 1 P dzz + + Vector 18 Occ=0.000000D+00 E= 6.272648D-01 + MO Center= 1.5D-16, 1.9D-16, 2.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.424613 1 P dxz 15 0.913812 1 P dxy + 18 0.346096 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.225510D+00 + MO Center= -2.8D-17, -2.4D-17, 2.5D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.881971 1 P s 14 2.590491 1 P dxx + 17 2.590491 1 P dyy 19 2.590491 1 P dzz + 2 0.629707 1 P s 1 0.203062 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.715445D+01 + MO Center= -8.0D-19, 1.2D-20, 1.5D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996781 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.608618D+00 + MO Center= 1.8D-17, -5.3D-18, -1.4D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044352 1 P s 1 0.298537 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.755393D+00 + MO Center= -7.4D-17, -3.1D-17, -2.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.812975 1 P px 6 0.530031 1 P py + 7 -0.225198 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.755393D+00 + MO Center= -3.9D-17, 5.9D-17, 3.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.840656 1 P py 5 -0.531179 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.755393D+00 + MO Center= 8.3D-19, 1.4D-18, 3.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.968576 1 P pz 5 0.222476 1 P px + + Vector 6 Occ=1.000000D+00 E=-4.758976D-01 + MO Center= 6.8D-17, 2.4D-16, 2.6D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.618342 1 P s 4 -0.508340 1 P s + 2 0.360067 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.132524D-01 + MO Center= 1.2D-16, 1.6D-16, -5.4D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.579248 1 P pz 13 -0.475873 1 P pz + 7 -0.216757 1 P pz 9 -0.179340 1 P py + 8 -0.150758 1 P px + + Vector 8 Occ=0.000000D+00 E=-1.132524D-01 + MO Center= -6.1D-17, -9.7D-17, -6.2D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.592068 1 P px 11 -0.486405 1 P px + 5 -0.221554 1 P px 10 0.180523 1 P pz + + Vector 9 Occ=0.000000D+00 E=-1.132524D-01 + MO Center= 3.0D-17, 8.6D-17, 3.4D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.592427 1 P py 12 -0.486700 1 P py + 6 -0.221689 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.839847D-01 + MO Center= -4.5D-15, 1.6D-15, -4.3D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.852005 1 P px 11 0.839597 1 P px + 10 0.805582 1 P pz 13 0.793850 1 P pz + 9 -0.266522 1 P py 12 -0.262640 1 P py + 5 -0.215292 1 P px 7 -0.203561 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.839847D-01 + MO Center= -2.0D-14, -6.7D-15, 1.9D-14, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.848425 1 P px 11 0.836070 1 P px + 10 -0.802984 1 P pz 13 -0.791290 1 P pz + 9 0.285132 1 P py 12 0.280979 1 P py + 5 -0.214387 1 P px 7 0.202905 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.839847D-01 + MO Center= 6.4D-17, -5.7D-15, -1.9D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.137354 1 P py 12 1.120791 1 P py + 10 0.390082 1 P pz 13 0.384401 1 P pz + 6 -0.287396 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.945021D-01 + MO Center= 2.4D-14, 1.1D-14, -1.2D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.822062 1 P s 3 1.506790 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.438027D-01 + MO Center= 3.2D-17, -5.1D-17, 1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.982227 1 P dyy 19 -0.631399 1 P dzz + 14 -0.350828 1 P dxx 16 -0.156941 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 7.438027D-01 + MO Center= 2.3D-16, 2.4D-16, -1.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.360772 1 P dxy 16 -0.909965 1 P dxz + 18 -0.475119 1 P dyz 14 0.177027 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 7.438027D-01 + MO Center= -2.5D-16, 1.2D-17, -1.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.914523 1 P dxx 19 -0.767941 1 P dzz + 16 0.265100 1 P dxz 15 -0.153092 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 7.438027D-01 + MO Center= -6.4D-17, 4.7D-17, 1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.350206 1 P dyz 16 -1.046597 1 P dxz + 15 -0.249232 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.438027D-01 + MO Center= -4.2D-17, -4.3D-16, -1.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.030692 1 P dxy 16 0.990803 1 P dxz + 18 0.968578 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.280903D+00 + MO Center= -2.7D-17, -3.4D-17, 9.1D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.886650 1 P s 14 2.589633 1 P dxx + 17 2.589633 1 P dyy 19 2.589633 1 P dzz + 2 0.627551 1 P s 1 0.202971 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 7 8 10 + overlap 1.000 1.000 0.937 0.947 0.985 0.999 0.793 0.887 0.894 0.957 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 16 15 17 18 19 + overlap 0.905 0.922 0.999 0.982 0.830 0.826 0.894 0.891 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7518 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 7.50E-4 1.00E-3 2.32E-4 2.35E-4 2.37E-4 4.73E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.47E-2 2.60E-2 2.64E-2 2.64E-2 2.64E-2 2.64E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.20 0.20 0.21 0.21 0.21 0.21 4.16E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 3.40E-2 3.42E-2 3.50E-2 3.18E-2 3.24E-2 3.30E-2 5.51E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 4.10E-2 4.47E-2 4.80E-2 4.17E-2 4.48E-2 4.67E-2 7.78E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.60E-2 1.72E-2 1.90E-2 1.92E-2 1.97E-2 2.08E-2 3.46E-4 0.0 0.0 0.0 +dft:excf 35 47 60 7.10E-2 7.42E-2 7.70E-2 7.25E-2 7.53E-2 7.90E-2 1.32E-3 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 9.99E-4 1.00E-3 7.17E-4 7.18E-4 7.21E-4 6.56E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.74E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.73E-4 9.74E-4 9.75E-4 9.75E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 3.41E-3 3.41E-3 3.41E-3 6.82E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.20 0.21 0.21 0.21 0.21 0.21 4.18E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 5.00E-4 1.00E-3 2.14E-3 2.20E-3 2.23E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.25E-3 6.00E-3 5.90E-3 5.91E-3 5.92E-3 5.92E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.24 0.24 0.24 0.25 0.25 0.25 0.25 0.0 0.0 0.0 +dft:total 1 1 1 0.25 0.25 0.25 0.26 0.26 0.26 0.26 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 6.28D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.420000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 0.580000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F T 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + BB1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.420 + Becke 1988 Exchange Functional 0.580 + B95 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 21.0 + Time prior to 1st pass: 21.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2335098661 -3.41D+02 2.26D-02 3.05D-02 21.0 + 5.85D-03 7.67D-03 + d= 0,ls=0.0,diis 2 -341.2528904661 -1.94D-02 4.14D-03 1.49D-03 21.1 + 4.97D-03 2.24D-03 + d= 0,ls=0.0,diis 3 -341.2541343084 -1.24D-03 7.51D-04 4.19D-05 21.1 + 4.26D-04 2.77D-05 + d= 0,ls=0.0,diis 4 -341.2541722099 -3.79D-05 1.32D-04 4.68D-07 21.2 + 2.79D-04 2.77D-06 + d= 0,ls=0.0,diis 5 -341.2541746265 -2.42D-06 1.16D-05 6.85D-09 21.2 + 1.21D-05 4.26D-09 + d= 0,ls=0.0,diis 6 -341.2541746326 -6.14D-09 4.91D-07 1.16D-11 21.3 + 2.17D-07 3.00D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.254174632627 + One electron energy = -471.548164058376 + Coulomb energy = 153.477359984532 + Exchange-Corr. energy = -23.183370558782 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990042 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.791555D+01 + MO Center= -1.1D-18, 2.3D-18, 7.1D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996875 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.845310D+00 + MO Center= -4.4D-17, 4.2D-17, -1.5D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046003 1 P s 1 0.298979 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.940900D+00 + MO Center= -1.8D-17, 2.2D-17, 8.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.921574 1 P pz 5 -0.378267 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.940900D+00 + MO Center= 3.9D-17, -5.7D-17, 1.8D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.913444 1 P px 7 0.380021 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.940900D+00 + MO Center= 1.9D-18, -4.0D-18, 2.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.988602 1 P py + + Vector 6 Occ=1.000000D+00 E=-6.614070D-01 + MO Center= 1.7D-16, -6.7D-17, 1.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.596719 1 P s 4 -0.439252 1 P s + 2 0.352695 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.980986D-01 + MO Center= -4.1D-17, 9.9D-17, -4.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.685471 1 P px 10 0.392119 1 P pz + 11 -0.294575 1 P px 5 -0.237381 1 P px + 13 -0.168510 1 P pz + + Vector 8 Occ=1.000000D+00 E=-2.980986D-01 + MO Center= 2.5D-16, 7.4D-17, -1.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.684574 1 P pz 8 -0.391583 1 P px + 13 -0.294190 1 P pz 7 -0.237070 1 P pz + 11 0.168279 1 P px + + Vector 9 Occ=1.000000D+00 E=-2.980986D-01 + MO Center= 6.3D-17, -7.8D-18, -6.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.788656 1 P py 12 -0.338918 1 P py + 6 -0.273114 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.580264D-01 + MO Center= -1.4D-16, -4.5D-16, -1.2D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.114878 1 P pz 10 0.985384 1 P pz + 12 0.544924 1 P py 9 0.481631 1 P py + 7 -0.238310 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.580264D-01 + MO Center= 4.5D-17, -1.7D-16, 5.8D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.108065 1 P py 9 0.979363 1 P py + 13 -0.554677 1 P pz 10 -0.490251 1 P pz + 6 -0.236854 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.580264D-01 + MO Center= -1.2D-15, -6.7D-17, -3.9D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.234071 1 P px 8 1.090733 1 P px + 5 -0.263788 1 P px 12 -0.166391 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.023477D-01 + MO Center= 1.4D-15, 5.9D-16, 1.0D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839923 1 P s 3 1.484675 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.638615D-01 + MO Center= 1.3D-16, 6.5D-16, 2.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.625510 1 P dxy 16 0.567460 1 P dxz + 18 -0.185778 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 6.638615D-01 + MO Center= -2.6D-17, -8.8D-17, 1.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.967218 1 P dxx 17 -0.688483 1 P dyy + 19 -0.278735 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 6.638615D-01 + MO Center= 2.3D-16, -2.1D-16, -6.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.121504 1 P dxz 18 -1.021214 1 P dyz + 15 -0.516865 1 P dxy 19 0.378862 1 P dzz + 17 -0.209380 1 P dyy 14 -0.169481 1 P dxx + + Vector 17 Occ=0.000000D+00 E= 6.638615D-01 + MO Center= 1.4D-16, 8.6D-17, -3.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.081075 1 P dxz 19 -0.649604 1 P dzz + 18 0.596883 1 P dyz 17 0.501800 1 P dyy + 15 -0.289377 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.638615D-01 + MO Center= 6.5D-17, 1.1D-16, -1.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.246062 1 P dyz 19 0.597207 1 P dzz + 16 0.493992 1 P dxz 17 -0.479534 1 P dyy + + Vector 19 Occ=0.000000D+00 E= 3.282441D+00 + MO Center= -2.1D-17, 2.5D-17, 1.8D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.894375 1 P s 14 2.589513 1 P dxx + 17 2.589513 1 P dyy 19 2.589513 1 P dzz + 2 0.630296 1 P s 1 0.203313 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.789989D+01 + MO Center= -3.0D-18, -2.5D-18, -3.3D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996924 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.831217D+00 + MO Center= -3.1D-17, -7.6D-17, 1.1D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046047 1 P s 1 0.298865 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.916185D+00 + MO Center= 1.4D-17, 3.0D-17, -8.7D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.945365 1 P py 7 -0.258278 1 P pz + 5 -0.181781 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.916185D+00 + MO Center= 6.4D-18, 3.2D-17, -2.2D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.972063 1 P px 6 0.207320 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.916185D+00 + MO Center= 2.4D-17, -2.3D-17, -3.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.959782 1 P pz 6 0.238265 1 P py + + Vector 6 Occ=1.000000D+00 E=-5.100530D-01 + MO Center= 3.9D-17, -9.3D-17, 5.5D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.612201 1 P s 4 -0.475504 1 P s + 2 0.355294 1 P s + + Vector 7 Occ=0.000000D+00 E=-7.678861D-02 + MO Center= 8.1D-17, -2.6D-17, 3.6D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.467159 1 P px 9 -0.409780 1 P py + 11 -0.386492 1 P px 12 0.339021 1 P py + 5 -0.174342 1 P px 6 0.152928 1 P py + + Vector 8 Occ=0.000000D+00 E=-7.678861D-02 + MO Center= 9.5D-18, 1.5D-17, -5.3D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.469042 1 P py 8 0.407635 1 P px + 12 -0.388049 1 P py 11 -0.337245 1 P px + 6 -0.175045 1 P py 5 -0.152128 1 P px + + Vector 9 Occ=0.000000D+00 E=-7.678861D-02 + MO Center= 1.4D-18, -1.9D-17, 5.7D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.619990 1 P pz 13 -0.512932 1 P pz + 7 -0.231378 1 P pz + + Vector 10 Occ=0.000000D+00 E= 3.155178D-01 + MO Center= 2.1D-17, 9.7D-17, -4.8D-18, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.132657 1 P py 12 1.114387 1 P py + 8 -0.331158 1 P px 11 -0.325817 1 P px + 6 -0.285571 1 P py 10 -0.236326 1 P pz + 13 -0.232514 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.155178D-01 + MO Center= -9.6D-16, -1.3D-15, -3.3D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.130654 1 P pz 13 1.112417 1 P pz + 9 0.314045 1 P py 12 0.308980 1 P py + 7 -0.285066 1 P pz 8 0.267253 1 P px + 11 0.262942 1 P px + + Vector 12 Occ=0.000000D+00 E= 3.155178D-01 + MO Center= 3.1D-15, 7.7D-16, -1.1D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.125760 1 P px 11 1.107602 1 P px + 10 -0.337933 1 P pz 13 -0.332482 1 P pz + 5 -0.283832 1 P px 9 0.258633 1 P py + 12 0.254462 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.505114D-01 + MO Center= -2.2D-15, -9.6D-17, 3.7D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.830903 1 P s 3 1.491410 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.811073D-01 + MO Center= 9.8D-17, -1.1D-16, -2.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.985021 1 P dyy 19 -0.599764 1 P dzz + 14 -0.385257 1 P dxx 16 0.172744 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 7.811073D-01 + MO Center= 5.3D-17, 4.0D-17, 2.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.918798 1 P dxx 19 -0.790860 1 P dzz + 18 -0.160532 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 7.811073D-01 + MO Center= 2.8D-16, 6.6D-16, 3.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.267631 1 P dxy 18 0.926421 1 P dyz + 16 0.728536 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 7.811073D-01 + MO Center= 2.9D-16, 8.0D-18, -1.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.555467 1 P dxz 15 -0.664864 1 P dxy + 18 -0.303763 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 7.811073D-01 + MO Center= -1.0D-16, 1.4D-16, 9.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.422262 1 P dyz 15 -0.968745 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.346207D+00 + MO Center= -3.3D-18, 4.7D-17, 3.6D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.891114 1 P s 14 2.589523 1 P dxx + 17 2.589523 1 P dyy 19 2.589523 1 P dzz + 2 0.628239 1 P s 1 0.202848 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 9 8 11 + overlap 1.000 1.000 0.947 0.897 0.914 1.000 0.611 0.807 0.724 0.965 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 16 15 17 14 18 19 + overlap 0.886 0.898 1.000 0.767 0.805 0.840 0.618 0.563 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7504 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.70E-4 2.71E-4 2.73E-4 4.55E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.20E-2 2.50E-2 2.70E-2 2.65E-2 2.65E-2 2.65E-2 2.65E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.26 0.26 0.27 0.27 0.27 0.27 4.47E-2 0.0 0.0 0.0 +dft:xcrho 36 57 72 9.40E-2 9.75E-2 0.10 9.29E-2 9.57E-2 9.93E-2 1.38E-3 0.0 0.0 0.0 +dft:tabcd 36 57 72 5.30E-2 5.80E-2 6.20E-2 5.94E-2 6.03E-2 6.10E-2 8.47E-4 0.0 0.0 0.0 +dft:ebf 36 57 72 2.20E-2 2.50E-2 2.60E-2 2.36E-2 2.39E-2 2.45E-2 3.40E-4 0.0 0.0 0.0 +dft:excf 36 57 72 4.30E-2 4.62E-2 5.50E-2 4.42E-2 4.61E-2 4.81E-2 6.68E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.50E-3 2.00E-3 8.63E-4 8.64E-4 8.67E-4 6.67E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.66E-5 4.79E-5 7.99E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.18E-3 1.18E-3 1.18E-3 9.86E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.00E-3 2.00E-3 4.04E-3 4.05E-3 4.05E-3 6.75E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.26 0.26 0.27 0.27 0.27 0.27 4.48E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.00E-3 3.00E-3 2.56E-3 2.64E-3 2.67E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.25E-3 5.00E-3 5.88E-3 5.89E-3 5.90E-3 5.90E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.30 0.30 0.31 0.31 0.31 0.31 0.31 0.0 0.0 0.0 +dft:total 1 1 1 0.30 0.31 0.31 0.32 0.32 0.32 0.32 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.51D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.500000 + 2 F F T F F 0.000000 0.500000 + 3 F F F F T 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 0.500000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Perdew 1991 LDA Correlation Functional 0.500 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 21.3 + Time prior to 1st pass: 21.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.2822234193 -3.40D+02 1.92D-02 3.48D-02 21.3 + 6.05D-03 1.71D-02 + d= 0,ls=0.0,diis 2 -340.2983346913 -1.61D-02 3.32D-03 9.25D-04 21.3 + 4.49D-03 1.53D-03 + d= 0,ls=0.0,diis 3 -340.2991331549 -7.98D-04 8.66D-04 6.23D-05 21.4 + 2.33D-04 2.81D-05 + d= 0,ls=0.0,diis 4 -340.2991747471 -4.16D-05 1.55D-04 6.79D-07 21.4 + 3.30D-04 3.83D-06 + d= 0,ls=0.0,diis 5 -340.2991780723 -3.33D-06 1.34D-05 9.29D-09 21.4 + 1.68D-05 7.97D-09 + d= 0,ls=0.0,diis 6 -340.2991780827 -1.04D-08 8.19D-07 3.67D-11 21.4 + 4.14D-08 6.40D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -340.299178082700 + One electron energy = -471.340214146314 + Coulomb energy = 153.248067397323 + Exchange-Corr. energy = -22.207031333708 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989176 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.801662D+01 + MO Center= -2.1D-18, 1.5D-18, -3.0D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996543 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.917674D+00 + MO Center= -2.8D-17, 3.7D-18, 6.9D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044408 1 P s 1 0.299227 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.996367D+00 + MO Center= 1.4D-17, -1.7D-17, -2.5D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.780815 1 P py 5 0.556585 1 P px + 7 -0.270278 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.996367D+00 + MO Center= -2.2D-17, 1.1D-18, -7.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.948886 1 P pz 5 0.272093 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.996367D+00 + MO Center= 4.1D-17, -5.4D-17, 2.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.780184 1 P px 6 -0.603942 1 P py + + Vector 6 Occ=1.000000D+00 E=-6.881336D-01 + MO Center= -1.3D-15, -1.3D-15, -1.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.604710 1 P s 4 -0.450017 1 P s + 2 0.356051 1 P s + + Vector 7 Occ=1.000000D+00 E=-3.110772D-01 + MO Center= 1.2D-15, 1.2D-15, 9.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.479780 1 P px 9 0.464482 1 P py + 10 0.397633 1 P pz 11 -0.218168 1 P px + 12 -0.211211 1 P py 13 -0.180814 1 P pz + 5 -0.167827 1 P px 6 -0.162476 1 P py + + Vector 8 Occ=1.000000D+00 E=-3.110772D-01 + MO Center= -1.2D-16, -4.8D-16, -2.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.604562 1 P py 8 -0.467154 1 P px + 12 -0.274909 1 P py 6 -0.211476 1 P py + 11 0.212426 1 P px 5 0.163411 1 P px + + Vector 9 Occ=1.000000D+00 E=-3.110772D-01 + MO Center= -2.7D-16, -3.4D-16, -5.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.652393 1 P pz 8 -0.394490 1 P px + 13 -0.296659 1 P pz 7 -0.228207 1 P pz + 11 0.179384 1 P px 9 -0.151016 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.693992D-01 + MO Center= 6.5D-16, -1.9D-15, 9.0D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.087259 1 P py 9 0.971732 1 P py + 13 -0.485243 1 P pz 10 -0.433683 1 P pz + 11 -0.353712 1 P px 8 -0.316128 1 P px + 6 -0.236753 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.693992D-01 + MO Center= -7.5D-15, -3.0D-15, -6.4D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.163261 1 P px 8 1.039659 1 P px + 12 0.423486 1 P py 9 0.378488 1 P py + 5 -0.253302 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.693992D-01 + MO Center= 1.0D-15, -2.0D-15, -5.0D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.138883 1 P pz 10 1.017871 1 P pz + 12 0.425714 1 P py 9 0.380480 1 P py + 11 -0.253804 1 P px 7 -0.247994 1 P pz + 8 -0.226836 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.157059D-01 + MO Center= 5.6D-15, 5.6D-15, 4.8D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837326 1 P s 3 1.489240 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.060796D-01 + MO Center= 2.1D-16, 2.1D-16, 1.3D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.991881 1 P dxx 19 -0.563868 1 P dzz + 17 -0.428013 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.060796D-01 + MO Center= 2.5D-16, 6.6D-16, -1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.806508 1 P dyy 19 -0.747398 1 P dzz + 15 0.649110 1 P dxy 16 0.384702 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.060796D-01 + MO Center= 9.2D-17, 9.4D-16, 1.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.602590 1 P dxy 17 -0.348709 1 P dyy + 19 0.265491 1 P dzz 16 -0.183403 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 7.060796D-01 + MO Center= 8.6D-16, 3.2D-16, 3.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.604071 1 P dxz 18 0.527559 1 P dyz + 17 -0.200669 1 P dyy 19 0.182242 1 P dzz + + Vector 18 Occ=0.000000D+00 E= 7.060796D-01 + MO Center= -5.3D-17, 2.1D-16, -2.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.642376 1 P dyz 16 -0.493244 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.356876D+00 + MO Center= -1.5D-17, -6.8D-18, -2.7D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.892505 1 P s 14 2.589635 1 P dxx + 17 2.589635 1 P dyy 19 2.589635 1 P dzz + 2 0.630776 1 P s 1 0.203847 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.799932D+01 + MO Center= -1.4D-18, 9.7D-20, 3.3D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996595 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.899137D+00 + MO Center= 1.0D-18, 1.8D-17, -6.4D-18, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045066 1 P s 1 0.299308 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.966642D+00 + MO Center= 6.2D-17, -8.3D-18, -1.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.785160 1 P pz 6 0.534620 1 P py + 5 -0.300903 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.966642D+00 + MO Center= -3.2D-17, -3.0D-17, -2.8D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.790075 1 P px 6 0.598087 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.966642D+00 + MO Center= 1.7D-17, 1.2D-17, 2.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.604525 1 P pz 6 0.591025 1 P py + 5 -0.527329 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.042470D-01 + MO Center= 1.9D-15, 1.9D-15, 1.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.624233 1 P s 4 -0.476398 1 P s + 2 0.357268 1 P s + + Vector 7 Occ=0.000000D+00 E=-4.690524D-02 + MO Center= -2.4D-15, -1.3D-16, -2.1D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.436584 1 P px 11 -0.415723 1 P px + 10 0.382642 1 P pz 13 -0.364359 1 P pz + 5 -0.166964 1 P px + + Vector 8 Occ=0.000000D+00 E=-4.690524D-02 + MO Center= -3.9D-16, -9.1D-16, 9.5D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.421916 1 P py 12 -0.401755 1 P py + 10 -0.322752 1 P pz 13 0.307331 1 P pz + 8 0.238614 1 P px 11 -0.227213 1 P px + 6 -0.161354 1 P py + + Vector 9 Occ=0.000000D+00 E=-4.690524D-02 + MO Center= 8.9D-16, -9.5D-16, -6.6D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.398758 1 P py 12 -0.379705 1 P py + 8 -0.302616 1 P px 10 0.297547 1 P pz + 11 0.288156 1 P px 13 -0.283329 1 P pz + 6 -0.152498 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.362002D-01 + MO Center= 2.8D-15, -6.4D-16, -5.8D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.175870 1 P px 11 1.120740 1 P px + 5 -0.299504 1 P px 9 -0.272604 1 P py + 12 -0.259823 1 P py 10 -0.200591 1 P pz + 13 -0.191187 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.362002D-01 + MO Center= 1.0D-15, 2.3D-16, 4.7D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.204349 1 P pz 13 1.147885 1 P pz + 7 -0.306758 1 P pz 8 0.213465 1 P px + 11 0.203457 1 P px + + Vector 12 Occ=0.000000D+00 E= 3.362002D-01 + MO Center= 5.1D-16, 1.4D-15, 1.8D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.192355 1 P py 12 1.136453 1 P py + 6 -0.303703 1 P py 8 0.262645 1 P px + 11 0.250332 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.764932D-01 + MO Center= -3.5D-15, -8.9D-16, -3.6D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.830672 1 P s 3 1.489194 1 P s + + Vector 14 Occ=0.000000D+00 E= 8.313487D-01 + MO Center= 1.7D-16, -1.0D-16, 8.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.407560 1 P dxy 16 -0.699209 1 P dxz + 18 -0.654464 1 P dyz 17 0.181075 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 8.313487D-01 + MO Center= -2.7D-16, 3.6D-18, -1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.880672 1 P dxx 19 -0.847749 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 8.313487D-01 + MO Center= -2.7D-16, 7.8D-16, 5.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.918538 1 P dyy 16 0.554098 1 P dxz + 19 -0.490340 1 P dzz 14 -0.428198 1 P dxx + 18 -0.322838 1 P dyz 15 -0.231847 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 8.313487D-01 + MO Center= -1.0D-16, 5.0D-17, -1.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.228956 1 P dyz 16 -1.055611 1 P dxz + 17 0.349677 1 P dyy 14 -0.190862 1 P dxx + 19 -0.158815 1 P dzz + + Vector 18 Occ=0.000000D+00 E= 8.313487D-01 + MO Center= -7.3D-16, -1.2D-16, -3.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.043648 1 P dxz 15 0.978527 1 P dxy + 18 0.973847 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.412455D+00 + MO Center= -6.7D-18, 1.8D-17, 1.1D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.890477 1 P s 14 2.589490 1 P dxx + 17 2.589490 1 P dyy 19 2.589490 1 P dzz + 2 0.628698 1 P s 1 0.203402 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 9 8 12 + overlap 1.000 1.000 0.942 0.740 0.690 1.000 0.834 0.741 0.803 0.806 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 11 13 15 16 14 18 17 19 + overlap 0.800 0.864 1.000 0.907 0.784 0.727 0.746 0.867 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.75E-4 2.78E-4 2.81E-4 4.68E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.52E-2 2.60E-2 2.65E-2 2.65E-2 2.65E-2 2.65E-2 0.0 0.0 0.0 +dft: xc 6 6 6 7.60E-2 7.75E-2 8.00E-2 8.06E-2 8.06E-2 8.06E-2 1.34E-2 0.0 0.0 0.0 +dft:xcrho 48 57 66 1.50E-2 1.67E-2 1.80E-2 1.58E-2 1.61E-2 1.65E-2 2.50E-4 0.0 0.0 0.0 +dft:tabcd 48 57 66 8.00E-3 1.05E-2 1.20E-2 1.13E-2 1.18E-2 1.22E-2 1.85E-4 0.0 0.0 0.0 +dft:ebf 48 57 66 6.00E-3 6.50E-3 8.00E-3 7.55E-3 7.76E-3 8.14E-3 1.23E-4 0.0 0.0 0.0 +dft:excf 48 57 66 8.00E-3 1.12E-2 1.60E-2 1.03E-2 1.06E-2 1.10E-2 1.67E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.75E-3 3.00E-3 8.78E-4 8.79E-4 8.80E-4 6.77E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.94E-5 5.08E-5 5.32E-5 8.86E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.17E-3 1.17E-3 1.17E-3 9.74E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 4.05E-3 4.05E-3 4.05E-3 6.75E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 7.70E-2 7.85E-2 8.10E-2 8.13E-2 8.13E-2 8.13E-2 1.36E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.00E-3 1.00E-3 2.55E-3 2.63E-3 2.66E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 5.00E-3 6.02E-3 6.04E-3 6.04E-3 6.04E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +dft:total 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 7.56D-05s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.500000 + 2 T T T F F 1.000000 0.500000 + 3 F F F T F 0.000000 0.500000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F T 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Becke 1988 Exchange Functional 0.500 non-local + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 21.4 + Time prior to 1st pass: 21.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2013709866 -3.41D+02 2.09D-02 2.88D-02 21.5 + 7.18D-03 9.69D-03 + d= 0,ls=0.0,diis 2 -341.2195831696 -1.82D-02 3.54D-03 1.17D-03 21.5 + 4.63D-03 1.91D-03 + d= 0,ls=0.0,diis 3 -341.2205325878 -9.49D-04 7.04D-04 3.72D-05 21.5 + 3.75D-04 1.84D-05 + d= 0,ls=0.0,diis 4 -341.2205649488 -3.24D-05 1.22D-04 4.47D-07 21.6 + 2.47D-04 2.25D-06 + d= 0,ls=0.0,diis 5 -341.2205668149 -1.87D-06 9.70D-06 5.09D-09 21.6 + 1.07D-05 3.51D-09 + d= 0,ls=0.0,diis 6 -341.2205668196 -4.66D-09 5.85D-07 1.82D-11 21.6 + 1.37D-07 1.16D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.220566819581 + One electron energy = -471.493896043662 + Coulomb energy = 153.417665600949 + Exchange-Corr. energy = -23.144336376867 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989628 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.822293D+01 + MO Center= -5.0D-19, -2.5D-18, -6.8D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996842 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.947960D+00 + MO Center= 1.6D-17, 3.0D-17, -1.0D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046048 1 P s 1 0.299116 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.015131D+00 + MO Center= 2.7D-17, -3.3D-17, -2.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.985218 1 P py 7 -0.150410 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.015131D+00 + MO Center= -6.2D-17, -8.8D-18, 1.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.796207 1 P px 7 -0.591189 1 P pz + + Vector 5 Occ=1.000000D+00 E=-5.015131D+00 + MO Center= 9.4D-17, -6.2D-18, 2.9D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.788219 1 P pz 5 0.599442 1 P px + + Vector 6 Occ=1.000000D+00 E=-6.898231D-01 + MO Center= -2.2D-16, 1.7D-16, 2.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.613154 1 P s 4 -0.441433 1 P s + 2 0.355004 1 P s + + Vector 7 Occ=1.000000D+00 E=-3.103135D-01 + MO Center= 1.4D-16, -2.9D-17, -4.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.711464 1 P py 12 -0.314226 1 P py + 10 -0.291576 1 P pz 6 -0.247419 1 P py + 8 -0.151634 1 P px + + Vector 8 Occ=1.000000D+00 E=-3.103135D-01 + MO Center= -2.6D-17, -7.2D-18, 3.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.610295 1 P px 10 0.395455 1 P pz + 9 0.292139 1 P py 11 -0.269543 1 P px + 5 -0.212236 1 P px 13 -0.174657 1 P pz + + Vector 9 Occ=1.000000D+00 E=-3.103135D-01 + MO Center= 6.6D-18, -4.9D-17, -3.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.610565 1 P pz 8 -0.467693 1 P px + 13 -0.269662 1 P pz 7 -0.212330 1 P pz + 11 0.206562 1 P px 5 0.162645 1 P px + 9 0.150545 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.705958D-01 + MO Center= 2.6D-15, 4.4D-17, -5.9D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.197093 1 P px 8 1.063742 1 P px + 13 -0.320690 1 P pz 10 -0.284967 1 P pz + 5 -0.257960 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.705958D-01 + MO Center= 4.3D-17, 1.5D-15, 8.2D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.074809 1 P py 9 0.955081 1 P py + 13 0.622779 1 P pz 10 0.553405 1 P pz + 6 -0.231610 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.705958D-01 + MO Center= 1.8D-16, -3.7D-16, 5.4D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.028156 1 P pz 10 0.913624 1 P pz + 12 -0.616974 1 P py 9 -0.548247 1 P py + 11 0.331721 1 P px 8 0.294769 1 P px + 7 -0.221556 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.183731D-01 + MO Center= -3.1D-15, -1.3D-15, -6.1D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839401 1 P s 3 1.489786 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.056048D-01 + MO Center= 2.0D-16, 4.5D-16, 2.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.514116 1 P dxy 16 0.556071 1 P dxz + 14 -0.326653 1 P dxx 18 0.276315 1 P dyz + 17 0.184429 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.056048D-01 + MO Center= -2.7D-18, -1.4D-16, 6.0D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.880334 1 P dyy 19 -0.842180 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 7.056048D-01 + MO Center= 3.4D-16, 1.4D-16, -1.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.936338 1 P dxx 15 0.604506 1 P dxy + 19 -0.499884 1 P dzz 17 -0.436454 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 7.056048D-01 + MO Center= 5.5D-17, -1.4D-16, 4.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.625833 1 P dyz 16 -0.591619 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 7.056048D-01 + MO Center= 3.7D-16, 3.3D-16, -6.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.522697 1 P dxz 15 -0.579696 1 P dxy + 18 0.523024 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.352047D+00 + MO Center= -3.7D-18, 3.3D-17, -2.9D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.891383 1 P s 14 2.589681 1 P dxx + 17 2.589681 1 P dyy 19 2.589681 1 P dzz + 2 0.628848 1 P s 1 0.202891 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.820607D+01 + MO Center= 6.3D-18, 7.8D-19, 7.1D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996895 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.931902D+00 + MO Center= 3.9D-17, 6.5D-19, -1.9D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046034 1 P s 1 0.298966 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.987860D+00 + MO Center= -1.4D-17, -1.3D-17, 1.1D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.944158 1 P pz 5 -0.284030 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.987860D+00 + MO Center= 3.1D-18, -1.6D-17, 2.7D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.767815 1 P px 6 -0.620379 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.987860D+00 + MO Center= 3.7D-17, -3.5D-17, 3.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.766315 1 P py 5 0.568093 1 P px + 7 0.288053 1 P pz + + Vector 6 Occ=1.000000D+00 E=-5.289993D-01 + MO Center= -1.2D-16, 1.7D-16, 3.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.634680 1 P s 4 -0.471331 1 P s + 2 0.357411 1 P s + + Vector 7 Occ=0.000000D+00 E=-6.924399D-02 + MO Center= -1.0D-16, -6.2D-17, -2.5D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.579487 1 P pz 13 -0.542018 1 P pz + 7 -0.220888 1 P pz + + Vector 8 Occ=0.000000D+00 E=-6.924399D-02 + MO Center= 2.2D-16, -9.9D-17, 2.1D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.587459 1 P px 11 -0.549475 1 P px + 5 -0.223927 1 P px + + Vector 9 Occ=0.000000D+00 E=-6.924399D-02 + MO Center= -4.5D-17, 1.1D-18, -1.6D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.579433 1 P py 12 -0.541967 1 P py + 6 -0.220868 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.150854D-01 + MO Center= 1.8D-16, -5.1D-16, 3.0D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.194608 1 P pz 13 1.143215 1 P pz + 7 -0.303850 1 P pz 9 -0.234303 1 P py + 12 -0.224223 1 P py + + Vector 11 Occ=0.000000D+00 E= 3.150854D-01 + MO Center= -3.3D-15, 5.3D-16, 2.9D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.197802 1 P px 11 1.146272 1 P px + 5 -0.304662 1 P px 9 -0.195857 1 P py + 12 -0.187431 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.150854D-01 + MO Center= -9.2D-17, -4.2D-16, -1.4D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.182321 1 P py 12 1.131457 1 P py + 6 -0.300725 1 P py 8 0.217384 1 P px + 10 0.214481 1 P pz 11 0.208032 1 P px + 13 0.205254 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.523651D-01 + MO Center= 3.3D-15, 5.0D-16, -3.1D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.831982 1 P s 3 1.492989 1 P s + + Vector 14 Occ=0.000000D+00 E= 8.081601D-01 + MO Center= 3.7D-18, -1.1D-16, -1.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.983047 1 P dyy 19 -0.610128 1 P dzz + 14 -0.372919 1 P dxx 18 0.180261 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 8.081601D-01 + MO Center= 1.8D-16, 8.7D-17, -1.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.853419 1 P dxx 19 -0.695817 1 P dzz + 18 0.622741 1 P dyz 16 -0.314725 1 P dxz + 15 0.196196 1 P dxy 17 -0.157602 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 8.081601D-01 + MO Center= -2.4D-16, 1.8D-16, 5.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.696100 1 P dxy 18 -0.340236 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.081601D-01 + MO Center= 2.1D-16, -7.4D-17, 1.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.535008 1 P dxz 18 -0.581558 1 P dyz + 14 0.295875 1 P dxx 19 -0.243777 1 P dzz + + Vector 18 Occ=0.000000D+00 E= 8.081601D-01 + MO Center= -1.9D-17, 1.5D-16, -2.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.457988 1 P dyz 16 0.732603 1 P dxz + 19 0.286304 1 P dzz 15 0.272566 1 P dxy + 14 -0.209031 1 P dxx + + Vector 19 Occ=0.000000D+00 E= 3.384329D+00 + MO Center= -2.4D-17, -8.0D-18, -1.5D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.888336 1 P s 14 2.589599 1 P dxx + 17 2.589599 1 P dyy 19 2.589599 1 P dzz + 2 0.627102 1 P s 1 0.202532 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 5 6 9 8 7 11 + overlap 1.000 1.000 0.723 0.775 0.659 1.000 0.940 0.766 0.792 0.945 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 10 13 16 14 15 18 17 19 + overlap 0.921 0.911 1.000 0.833 0.920 0.854 0.635 0.740 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.71E-4 2.72E-4 2.73E-4 4.55E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.57E-2 2.70E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.16 0.17 0.17 0.17 0.17 0.17 2.90E-2 0.0 0.0 0.0 +dft:xcrho 42 57 78 3.10E-2 4.12E-2 5.00E-2 3.83E-2 3.90E-2 4.00E-2 5.13E-4 0.0 0.0 0.0 +dft:tabcd 42 57 78 4.90E-2 5.57E-2 5.90E-2 5.25E-2 5.50E-2 5.66E-2 7.25E-4 0.0 0.0 0.0 +dft:ebf 42 57 78 1.70E-2 2.05E-2 2.50E-2 2.26E-2 2.37E-2 2.52E-2 3.23E-4 0.0 0.0 0.0 +dft:excf 42 57 78 1.30E-2 1.42E-2 1.70E-2 1.55E-2 1.60E-2 1.69E-2 2.17E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 7.50E-4 1.00E-3 8.43E-4 8.44E-4 8.48E-4 6.52E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.41E-5 4.63E-5 4.98E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.50E-3 4.00E-3 1.21E-3 1.21E-3 1.21E-3 1.01E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.50E-3 6.00E-3 4.08E-3 4.08E-3 4.08E-3 6.81E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.16 0.17 0.17 0.17 0.17 0.17 2.91E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.25E-3 3.00E-3 2.57E-3 2.66E-3 2.69E-3 2.96E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.25E-3 6.00E-3 5.91E-3 5.92E-3 5.93E-3 5.93E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.20 0.21 0.21 0.22 0.22 0.22 0.22 0.0 0.0 0.0 +dft:total 1 1 1 0.21 0.21 0.22 0.23 0.23 0.23 0.23 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.13D-04s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 1.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F T 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 T T F F F 1.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + BOP Method XC Functional + Becke 1988 Exchange Functional 1.000 + OP_Becke88 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 21.7 + Time prior to 1st pass: 21.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1773804600 -3.41D+02 2.83D-02 4.80D-02 21.7 + 8.24D-03 2.75D-02 + d= 0,ls=0.0,diis 2 -341.1928134536 -1.54D-02 1.26D-02 7.15D-03 21.7 + 7.69D-03 3.75D-03 + d= 0,ls=0.0,diis 3 -341.1976654886 -4.85D-03 2.95D-03 8.49D-04 21.8 + 1.66D-03 5.42D-04 + d= 0,ls=0.0,diis 4 -341.1981369086 -4.71D-04 5.01D-05 1.42D-07 21.8 + 3.74D-05 7.44D-08 + d= 0,ls=0.0,diis 5 -341.1981370518 -1.43D-07 4.47D-07 1.66D-10 21.8 + 4.81D-06 1.09D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.198137051835 + One electron energy = -471.390399850825 + Coulomb energy = 153.295638366801 + Exchange-Corr. energy = -23.103375567811 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989493 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.642815D+01 + MO Center= 2.9D-19, 1.3D-18, -1.6D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996768 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.345462D+00 + MO Center= 9.0D-18, -2.0D-17, -3.1D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041513 1 P s 1 0.297505 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.573358D+00 + MO Center= 2.7D-17, -4.8D-17, 1.8D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.733512 1 P pz 6 0.583619 1 P py + 5 0.333793 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.573358D+00 + MO Center= -4.6D-17, 2.5D-17, -1.9D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.646688 1 P pz 5 -0.586548 1 P px + 6 -0.477311 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.573358D+00 + MO Center= 2.9D-17, -1.8D-17, 1.0D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.731172 1 P px 6 -0.649332 1 P py + 7 0.183913 1 P pz + + Vector 6 Occ=1.000000D+00 E=-5.294116D-01 + MO Center= 3.7D-16, -1.3D-16, -2.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.635212 1 P s 4 -0.427773 1 P s + 2 0.361789 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.185479D-01 + MO Center= -2.9D-16, 2.1D-16, -4.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.627210 1 P px 9 -0.464966 1 P py + 11 -0.279310 1 P px 5 -0.221003 1 P px + 12 0.207059 1 P py 6 0.163835 1 P py + + Vector 8 Occ=1.000000D+00 E=-2.185479D-01 + MO Center= 1.2D-16, -5.1D-17, 3.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.736357 1 P pz 13 -0.327916 1 P pz + 7 -0.259462 1 P pz 8 -0.185992 1 P px + 9 -0.185658 1 P py + + Vector 9 Occ=1.000000D+00 E=-2.185479D-01 + MO Center= 8.4D-17, 6.0D-17, -9.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.600517 1 P py 8 0.428132 1 P px + 12 -0.267423 1 P py 10 0.259548 1 P pz + 6 -0.211597 1 P py 11 -0.190657 1 P px + 5 -0.150856 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.032437D-01 + MO Center= 1.1D-15, 8.7D-16, 2.3D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.968027 1 P px 8 0.861558 1 P px + 12 0.780379 1 P py 9 0.694549 1 P py + 5 -0.211194 1 P px 6 -0.170255 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.032437D-01 + MO Center= 4.2D-16, -5.2D-16, -9.6D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.927827 1 P py 9 0.825780 1 P py + 11 -0.741293 1 P px 8 -0.659762 1 P px + 13 0.368775 1 P pz 10 0.328215 1 P pz + 6 -0.202424 1 P py 5 0.161728 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.032437D-01 + MO Center= 1.1D-15, -1.2D-15, 5.5D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.187464 1 P pz 10 1.056861 1 P pz + 12 -0.276622 1 P py 7 -0.259069 1 P pz + 9 -0.246198 1 P py 11 0.244505 1 P px + 8 0.217613 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.409265D-01 + MO Center= -2.8D-15, 6.9D-16, -5.4D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.842567 1 P s 3 1.519937 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.749493D-01 + MO Center= 6.7D-16, -2.4D-16, -7.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.605617 1 P dxz 18 -0.620673 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 5.749493D-01 + MO Center= 5.7D-18, 2.2D-16, -1.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.928870 1 P dxx 17 -0.775087 1 P dyy + 19 -0.153784 1 P dzz 18 -0.150858 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 5.749493D-01 + MO Center= 1.1D-17, -6.9D-17, -1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.974724 1 P dzz 17 -0.620135 1 P dyy + 14 -0.354588 1 P dxx 15 0.194609 1 P dxy + 16 -0.188255 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 5.749493D-01 + MO Center= 2.2D-16, 8.1D-16, -2.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.703284 1 P dxy 18 -0.237744 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 5.749493D-01 + MO Center= 1.0D-16, 2.9D-16, -4.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.590463 1 P dyz 16 0.620600 1 P dxz + 15 0.235382 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.133381D+00 + MO Center= 5.9D-17, 1.4D-17, -2.2D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.881580 1 P s 14 2.590574 1 P dxx + 17 2.590574 1 P dyy 19 2.590574 1 P dzz + 2 0.632078 1 P s 1 0.203805 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.641658D+01 + MO Center= 1.2D-18, -1.4D-18, 1.9D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996792 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.333659D+00 + MO Center= 2.5D-17, 1.4D-17, -3.5D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041894 1 P s 1 0.297585 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.557250D+00 + MO Center= 2.3D-17, 8.2D-18, 9.5D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.814940 1 P pz 5 0.489491 1 P px + 6 -0.295961 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.557250D+00 + MO Center= 4.4D-19, 6.1D-18, -4.4D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.862824 1 P px 7 -0.491255 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.557250D+00 + MO Center= -3.7D-17, 9.9D-17, 4.0D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.947736 1 P py 7 0.293025 1 P pz + + Vector 6 Occ=1.000000D+00 E=-4.417359D-01 + MO Center= 1.9D-16, -3.5D-16, 9.5D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.637987 1 P s 4 -0.470910 1 P s + 2 0.363319 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.419203D-01 + MO Center= -1.8D-16, -2.4D-16, -2.4D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.659549 1 P px 11 -0.392638 1 P px + 5 -0.237934 1 P px 9 0.200402 1 P py + 10 0.179380 1 P pz + + Vector 8 Occ=0.000000D+00 E=-1.419203D-01 + MO Center= -1.7D-16, 4.1D-16, 7.9D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.644127 1 P py 12 -0.383457 1 P py + 8 -0.244771 1 P px 6 -0.232371 1 P py + 10 0.180363 1 P pz + + Vector 9 Occ=0.000000D+00 E=-1.419203D-01 + MO Center= 9.2D-17, 3.5D-18, -2.0D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.665309 1 P pz 13 -0.396067 1 P pz + 7 -0.240012 1 P pz 9 -0.228653 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.514274D-01 + MO Center= 1.2D-15, -5.5D-15, -2.3D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.189505 1 P py 9 1.124202 1 P py + 6 -0.279628 1 P py 11 -0.265031 1 P px + 8 -0.250481 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.514274D-01 + MO Center= -2.3D-15, -6.7D-16, 3.1D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.180809 1 P px 8 1.115984 1 P px + 5 -0.277584 1 P px 12 0.269343 1 P py + 9 0.254556 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.514274D-01 + MO Center= -2.0D-16, -1.4D-16, -7.0D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.210048 1 P pz 10 1.143618 1 P pz + 7 -0.284457 1 P pz 11 0.152477 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.934756D-01 + MO Center= 1.4D-15, 6.1D-15, 7.2D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.832010 1 P s 3 1.546434 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.742383D-01 + MO Center= -6.8D-17, -8.3D-17, 1.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.943806 1 P dyy 19 -0.611285 1 P dzz + 15 0.416985 1 P dxy 14 -0.332521 1 P dxx + 16 0.246605 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 6.742383D-01 + MO Center= 5.9D-17, 7.4D-18, -1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.937678 1 P dxx 19 -0.751899 1 P dzz + 15 0.186712 1 P dxy 17 -0.185780 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 6.742383D-01 + MO Center= -1.3D-16, 2.4D-16, 4.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.653345 1 P dxy 19 0.241097 1 P dzz + 17 -0.228080 1 P dyy 16 0.173316 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 6.742383D-01 + MO Center= 1.4D-17, -1.7D-17, 1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.353698 1 P dxz 18 -1.051890 1 P dyz + 15 -0.232877 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.742383D-01 + MO Center= 2.4D-16, 3.1D-16, 2.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.363976 1 P dyz 16 1.035254 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.187149D+00 + MO Center= 4.0D-18, -5.7D-17, 1.1D-16, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.874364 1 P s 14 2.590851 1 P dxx + 17 2.590851 1 P dyy 19 2.590851 1 P dzz + 2 0.629731 1 P s 1 0.203081 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 9 7 11 + overlap 1.000 1.000 0.804 0.867 0.707 1.000 0.799 0.991 0.805 0.892 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 17 15 14 16 18 19 + overlap 0.868 0.973 1.000 0.945 0.753 0.700 0.919 0.947 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.24E-4 2.25E-4 4.50E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.52E-2 2.70E-2 2.63E-2 2.63E-2 2.63E-2 2.63E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.14 0.14 0.14 0.15 0.15 0.15 2.93E-2 0.0 0.0 0.0 +dft:xcrho 35 47 55 3.20E-2 3.45E-2 3.70E-2 3.17E-2 3.25E-2 3.41E-2 6.21E-4 0.0 0.0 0.0 +dft:tabcd 35 47 55 4.30E-2 4.65E-2 4.80E-2 4.52E-2 4.59E-2 4.63E-2 8.41E-4 0.0 0.0 0.0 +dft:ebf 35 47 55 1.80E-2 2.00E-2 2.20E-2 1.91E-2 1.97E-2 2.00E-2 3.63E-4 0.0 0.0 0.0 +dft:excf 35 47 55 1.20E-2 1.32E-2 1.40E-2 1.49E-2 1.56E-2 1.62E-2 2.94E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 7.19E-4 7.20E-4 7.23E-4 6.57E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.84E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.75E-3 2.00E-3 9.89E-4 9.90E-4 9.91E-4 9.91E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.40E-3 3.40E-3 3.41E-3 6.81E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.14 0.14 0.14 0.15 0.15 0.15 2.94E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.50E-3 4.00E-3 2.15E-3 2.22E-3 2.25E-3 2.96E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.00E-3 6.00E-3 5.93E-3 5.94E-3 5.95E-3 5.95E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.18 0.18 0.18 0.19 0.19 0.19 0.19 0.0 0.0 0.0 +dft:total 1 1 1 0.19 0.19 0.19 0.20 0.20 0.20 0.20 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 9.42D-05s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.428000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 1.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F T 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.572000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.428 + mPW91 Exchange Functional 0.572 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 21.9 + Time prior to 1st pass: 21.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2123365813 -3.41D+02 2.13D-02 2.91D-02 21.9 + 6.50D-03 8.35D-03 + d= 0,ls=0.0,diis 2 -341.2308576697 -1.85D-02 3.78D-03 1.32D-03 21.9 + 4.45D-03 1.81D-03 + d= 0,ls=0.0,diis 3 -341.2317840744 -9.26D-04 6.62D-04 3.49D-05 22.0 + 3.04D-04 2.09D-05 + d= 0,ls=0.0,diis 4 -341.2318115507 -2.75D-05 1.10D-04 3.76D-07 22.0 + 2.23D-04 1.90D-06 + d= 0,ls=0.0,diis 5 -341.2318131677 -1.62D-06 1.07D-05 5.86D-09 22.0 + 1.25D-05 4.65D-09 + d= 0,ls=0.0,diis 6 -341.2318131741 -6.40D-09 4.73D-07 1.18D-11 22.1 + 1.77D-07 1.62D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.231813174066 + One electron energy = -471.518571978400 + Coulomb energy = 153.444750840224 + Exchange-Corr. energy = -23.157992035890 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989769 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.794638D+01 + MO Center= -4.2D-19, 4.1D-19, -2.2D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996827 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.870040D+00 + MO Center= 2.6D-17, 1.6D-17, 2.8D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046005 1 P s 1 0.299106 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.955977D+00 + MO Center= -7.3D-17, -2.7D-17, -1.8D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.749163 1 P pz 5 0.620181 1 P px + 6 0.217584 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.955977D+00 + MO Center= 5.5D-17, -4.5D-17, -5.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.769240 1 P px 7 -0.541003 1 P pz + 6 -0.329845 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.955977D+00 + MO Center= 2.5D-17, 5.7D-17, -4.0D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.914916 1 P py 7 -0.373206 1 P pz + + Vector 6 Occ=1.000000D+00 E=-6.790916D-01 + MO Center= -2.6D-16, 1.1D-16, -5.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.594886 1 P s 4 -0.447095 1 P s + 2 0.353611 1 P s + + Vector 7 Occ=1.000000D+00 E=-3.105059D-01 + MO Center= 5.2D-18, 2.4D-17, -7.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.709063 1 P px 10 -0.331623 1 P pz + 11 -0.310218 1 P px 5 -0.246597 1 P px + + Vector 8 Occ=1.000000D+00 E=-3.105059D-01 + MO Center= 4.8D-16, 1.2D-16, 5.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.706199 1 P pz 8 0.337168 1 P px + 13 -0.308965 1 P pz 7 -0.245601 1 P pz + + Vector 9 Occ=1.000000D+00 E=-3.105059D-01 + MO Center= 2.0D-16, -9.2D-17, -9.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.779543 1 P py 12 -0.341053 1 P py + 6 -0.271109 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.575578D-01 + MO Center= -9.8D-17, -2.3D-15, -7.0D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.182357 1 P pz 10 1.048692 1 P pz + 12 0.389167 1 P py 9 0.345172 1 P py + 7 -0.254302 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.575578D-01 + MO Center= -5.5D-16, 1.8D-15, -6.4D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.156313 1 P py 9 1.025592 1 P py + 13 -0.380548 1 P pz 10 -0.337527 1 P pz + 11 -0.259889 1 P px 6 -0.248700 1 P py + 8 -0.230509 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.575578D-01 + MO Center= -1.0D-15, -4.2D-16, 1.5D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.217324 1 P px 8 1.079705 1 P px + 5 -0.261822 1 P px 12 0.246795 1 P py + 9 0.218895 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.001464D-01 + MO Center= 1.4D-15, 5.9D-16, 7.5D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.838036 1 P s 3 1.485987 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.744973D-01 + MO Center= 3.4D-17, 3.0D-16, -8.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.897242 1 P dyy 14 -0.589154 1 P dxx + 15 0.518883 1 P dxy 18 -0.372771 1 P dyz + 16 0.312533 1 P dxz 19 -0.308088 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 6.744973D-01 + MO Center= 6.3D-16, -2.2D-16, -3.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.882658 1 P dxz 15 0.785507 1 P dxy + 18 -0.648673 1 P dyz 14 0.622385 1 P dxx + 19 -0.383699 1 P dzz 17 -0.238686 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 6.744973D-01 + MO Center= 3.7D-16, 4.5D-16, -3.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.350047 1 P dxy 16 -0.986432 1 P dxz + 18 0.427279 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.744973D-01 + MO Center= 1.5D-16, -9.2D-17, 3.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.868474 1 P dzz 16 0.587671 1 P dxz + 14 -0.512195 1 P dxx 15 0.499699 1 P dxy + 17 -0.356279 1 P dyy 18 -0.343353 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 6.744973D-01 + MO Center= 7.0D-17, 1.1D-16, 4.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.462808 1 P dyz 16 0.897124 1 P dxz + 15 0.203504 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.320280D+00 + MO Center= -5.3D-17, 1.8D-19, -7.7D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.894214 1 P s 14 2.589493 1 P dxx + 17 2.589493 1 P dyy 19 2.589493 1 P dzz + 2 0.629652 1 P s 1 0.203199 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.793047D+01 + MO Center= -7.4D-19, -5.8D-19, 6.0D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996876 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.854129D+00 + MO Center= -2.4D-17, -2.4D-17, -1.2D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046322 1 P s 1 0.299081 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.929661D+00 + MO Center= 4.6D-17, 1.1D-17, 2.0D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.711852 1 P py 5 0.697126 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.929661D+00 + MO Center= -4.5D-17, 5.9D-18, 8.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.981182 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.929661D+00 + MO Center= 4.5D-17, -5.9D-17, -2.5D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.704117 1 P px 6 -0.683745 1 P py + 7 0.173204 1 P pz + + Vector 6 Occ=1.000000D+00 E=-5.137353D-01 + MO Center= 5.5D-17, 1.5D-16, 3.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.627116 1 P s 4 -0.460746 1 P s + 2 0.355944 1 P s + + Vector 7 Occ=0.000000D+00 E=-7.168734D-02 + MO Center= -4.4D-17, 1.0D-16, -4.7D-18, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.483386 1 P pz 8 0.398358 1 P px + 13 -0.387943 1 P pz 11 -0.319704 1 P px + 7 -0.179743 1 P pz + + Vector 8 Occ=0.000000D+00 E=-7.168734D-02 + MO Center= 2.6D-17, -9.8D-17, -8.6D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.488322 1 P px 11 -0.391905 1 P px + 10 -0.383296 1 P pz 13 0.307616 1 P pz + 5 -0.181579 1 P px + + Vector 9 Occ=0.000000D+00 E=-7.168734D-02 + MO Center= -3.0D-17, -8.6D-17, 8.4D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.615613 1 P py 12 -0.494063 1 P py + 6 -0.228911 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.182721D-01 + MO Center= -9.6D-16, -2.4D-16, -5.4D-17, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.179945 1 P px 11 1.168881 1 P px + 5 -0.297108 1 P px 9 0.201794 1 P py + 12 0.199902 1 P py + + Vector 11 Occ=0.000000D+00 E= 3.182721D-01 + MO Center= 1.4D-16, -7.0D-16, -4.0D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.088740 1 P py 12 1.078532 1 P py + 10 0.455123 1 P pz 13 0.450855 1 P pz + 6 -0.274142 1 P py 8 -0.212408 1 P px + 11 -0.210417 1 P px + + Vector 12 Occ=0.000000D+00 E= 3.182721D-01 + MO Center= -6.3D-17, 2.2D-15, -5.2D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.107183 1 P pz 13 1.096802 1 P pz + 9 -0.459928 1 P py 12 -0.455615 1 P py + 7 -0.278786 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.605469D-01 + MO Center= 1.3D-15, -1.4D-15, 4.9D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834669 1 P s 3 1.493552 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.891288D-01 + MO Center= -2.5D-16, 4.1D-17, -1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.977669 1 P dxx 19 -0.502037 1 P dzz + 17 -0.475632 1 P dyy 15 -0.257142 1 P dxy + 16 0.251249 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 7.891288D-01 + MO Center= 1.4D-17, 2.6D-16, -3.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.873643 1 P dyy 19 -0.856458 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 7.891288D-01 + MO Center= -1.1D-16, 1.5D-16, -2.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.668372 1 P dxy 16 -0.343699 1 P dxz + 14 0.176860 1 P dxx + + Vector 17 Occ=0.000000D+00 E= 7.891288D-01 + MO Center= 5.8D-17, -1.8D-16, 4.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.608485 1 P dyz 16 -0.633115 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 7.891288D-01 + MO Center= -1.8D-17, -4.5D-17, -4.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.554403 1 P dxz 18 0.633753 1 P dyz + 15 0.381037 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.367395D+00 + MO Center= 3.4D-17, 1.2D-17, -1.4D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.888976 1 P s 14 2.589689 1 P dxx + 17 2.589689 1 P dyy 19 2.589689 1 P dzz + 2 0.627602 1 P s 1 0.202639 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 8 7 9 12 + overlap 1.000 1.000 0.703 0.678 0.756 1.000 0.961 0.961 0.986 0.750 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 10 13 15 14 16 15 18 19 + overlap 0.758 0.983 1.000 0.719 0.605 0.864 0.680 0.800 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7501 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.70E-4 2.73E-4 2.76E-4 4.60E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.20E-2 2.45E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.20 0.20 0.20 0.20 0.20 0.20 3.40E-2 0.0 0.0 0.0 +dft:xcrho 48 57 66 3.30E-2 3.72E-2 4.10E-2 3.80E-2 3.88E-2 3.97E-2 6.02E-4 0.0 0.0 0.0 +dft:tabcd 48 57 66 5.20E-2 5.60E-2 5.90E-2 5.23E-2 5.40E-2 5.53E-2 8.38E-4 0.0 0.0 0.0 +dft:ebf 48 57 66 1.60E-2 2.02E-2 2.30E-2 2.28E-2 2.35E-2 2.50E-2 3.78E-4 0.0 0.0 0.0 +dft:excf 48 57 66 4.00E-2 4.52E-2 5.30E-2 4.52E-2 4.71E-2 4.97E-2 7.53E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.75E-3 3.00E-3 8.68E-4 8.69E-4 8.70E-4 6.69E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.84E-5 5.05E-5 5.41E-5 9.02E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.17E-3 1.17E-3 1.18E-3 9.80E-5 0.0 0.0 0.0 +dft:diis 6 6 6 0.0 7.50E-4 1.00E-3 4.04E-3 4.04E-3 4.05E-3 6.74E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.20 0.20 0.20 0.20 0.20 0.20 3.41E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 7.50E-4 1.00E-3 2.56E-3 2.64E-3 2.67E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 4.75E-3 5.00E-3 5.92E-3 5.94E-3 5.95E-3 5.95E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.23 0.24 0.24 0.25 0.25 0.25 0.25 0.0 0.0 0.0 +dft:total 1 1 1 0.24 0.24 0.25 0.25 0.25 0.25 0.25 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 7.56D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.310000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.690000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F T 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MPW1B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.310 + mPW91 Exchange Functional 0.690 + B95 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 22.1 + Time prior to 1st pass: 22.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2368503972 -3.41D+02 2.41D-02 3.36D-02 22.2 + 6.61D-03 1.15D-02 + d= 0,ls=0.0,diis 2 -341.2557864584 -1.89D-02 5.76D-03 2.38D-03 22.2 + 5.60D-03 2.62D-03 + d= 0,ls=0.0,diis 3 -341.2576488926 -1.86D-03 9.74D-04 8.36D-05 22.3 + 2.39D-04 4.34D-05 + d= 0,ls=0.0,diis 4 -341.2576941181 -4.52D-05 8.55D-05 2.21D-07 22.3 + 2.07D-04 1.66D-06 + d= 0,ls=0.0,diis 5 -341.2576953908 -1.27D-06 5.93D-06 1.64D-09 22.3 + 1.01D-05 3.42D-09 + d= 0,ls=0.0,diis 6 -341.2576953935 -2.75D-09 3.10D-07 4.62D-12 22.4 + 6.68D-08 3.31D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.257695393543 + One electron energy = -471.523376639703 + Coulomb energy = 153.447738061866 + Exchange-Corr. energy = -23.182056815706 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989955 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.752504D+01 + MO Center= -3.1D-19, 6.8D-19, -3.9D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996861 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.712914D+00 + MO Center= 5.0D-18, 7.7D-17, -4.6D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044956 1 P s 1 0.298605 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.844565D+00 + MO Center= -2.2D-17, -3.1D-17, -1.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.769645 1 P pz 5 0.476892 1 P px + 6 0.416328 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.844565D+00 + MO Center= -2.0D-17, -6.7D-17, 6.1D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.778959 1 P py 7 -0.572024 1 P pz + 5 0.243143 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.844565D+00 + MO Center= 3.0D-17, -3.1D-17, 1.9D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.840573 1 P px 6 -0.461521 1 P py + 7 -0.271188 1 P pz + + Vector 6 Occ=1.000000D+00 E=-6.261627D-01 + MO Center= 1.2D-16, 1.7D-16, 2.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.603644 1 P s 4 -0.435937 1 P s + 2 0.354408 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.778563D-01 + MO Center= -6.4D-17, -3.9D-17, -9.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.536734 1 P px 9 0.522747 1 P py + 10 0.245654 1 P pz 11 -0.231953 1 P px + 12 -0.225909 1 P py 5 -0.186474 1 P px + 6 -0.181614 1 P py + + Vector 8 Occ=1.000000D+00 E=-2.778563D-01 + MO Center= 2.4D-16, 1.4D-16, -6.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.735693 1 P pz 13 -0.317935 1 P pz + 8 -0.276908 1 P px 7 -0.255597 1 P pz + + Vector 9 Occ=1.000000D+00 E=-2.778563D-01 + MO Center= 1.5D-16, -1.4D-16, -1.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.587076 1 P py 8 -0.506885 1 P px + 12 -0.253709 1 P py 11 0.219054 1 P px + 6 -0.203964 1 P py 5 0.176103 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.415431D-01 + MO Center= 3.1D-16, -3.4D-15, 1.4D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.238810 1 P py 9 1.096114 1 P py + 6 -0.265793 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.415431D-01 + MO Center= 5.5D-16, -3.5D-16, -5.0D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.239754 1 P px 8 1.096949 1 P px + 5 -0.265995 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.415431D-01 + MO Center= -1.1D-16, -2.2D-17, -6.4D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.244148 1 P pz 10 1.100837 1 P pz + 7 -0.266938 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.845894D-01 + MO Center= -7.5D-16, 3.4D-15, 5.6D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.840703 1 P s 3 1.492696 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.351722D-01 + MO Center= -9.5D-17, -3.5D-17, -2.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.928000 1 P dyy 14 -0.784291 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 6.351722D-01 + MO Center= -2.2D-16, -1.4D-17, 5.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.989173 1 P dzz 14 -0.619001 1 P dxx + 17 -0.370173 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 6.351722D-01 + MO Center= 2.9D-16, 8.1D-16, 1.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.600582 1 P dxy 18 0.632599 1 P dyz + 16 -0.186476 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 6.351722D-01 + MO Center= 3.9D-16, 4.6D-16, -4.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.213649 1 P dyz 16 1.185833 1 P dxz + 15 -0.342499 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.351722D-01 + MO Center= 3.1D-16, -1.6D-16, 1.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.246612 1 P dxz 18 -1.060857 1 P dyz + 15 0.564338 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.232538D+00 + MO Center= 2.9D-17, 1.3D-17, 1.7D-18, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.891715 1 P s 14 2.589770 1 P dxx + 17 2.589770 1 P dyy 19 2.589770 1 P dzz + 2 0.630974 1 P s 1 0.203492 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.751055D+01 + MO Center= -4.0D-18, -3.9D-19, 2.0D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996903 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.699860D+00 + MO Center= 2.8D-17, 9.1D-18, -1.1D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044992 1 P s 1 0.298508 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.822509D+00 + MO Center= 1.1D-17, -7.1D-17, 6.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.914124 1 P py 7 -0.395785 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.822509D+00 + MO Center= -2.9D-17, 3.4D-17, 2.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.987932 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.822509D+00 + MO Center= 2.9D-18, 5.2D-17, -9.8D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.908258 1 P pz 6 0.389576 1 P py + + Vector 6 Occ=1.000000D+00 E=-4.920767D-01 + MO Center= -4.4D-17, 5.8D-17, 2.3D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.621571 1 P s 4 -0.473091 1 P s + 2 0.357524 1 P s + + Vector 7 Occ=0.000000D+00 E=-9.441187D-02 + MO Center= 1.2D-16, -8.0D-17, -3.4D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.427864 1 P py 8 -0.354198 1 P px + 12 -0.334113 1 P py 10 0.316255 1 P pz + 11 0.276588 1 P px 13 -0.246959 1 P pz + 6 -0.158671 1 P py + + Vector 8 Occ=0.000000D+00 E=-9.441187D-02 + MO Center= -6.2D-17, -2.2D-17, 2.3D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.555400 1 P pz 13 -0.433704 1 P pz + 9 -0.249012 1 P py 7 -0.205967 1 P pz + 8 0.195102 1 P px 12 0.194450 1 P py + 11 -0.152353 1 P px + + Vector 9 Occ=0.000000D+00 E=-9.441187D-02 + MO Center= -4.7D-17, -5.8D-17, 4.7D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.494995 1 P px 9 0.404310 1 P py + 11 -0.386534 1 P px 12 -0.315720 1 P py + 5 -0.183566 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.915060D-01 + MO Center= -2.1D-16, 2.0D-15, 8.0D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.136629 1 P py 12 1.132914 1 P py + 10 0.359710 1 P pz 13 0.358535 1 P pz + 6 -0.286040 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.915060D-01 + MO Center= 3.1D-15, 9.3D-17, 1.4D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.145500 1 P px 11 1.141756 1 P px + 10 0.339040 1 P pz 13 0.337931 1 P pz + 5 -0.288273 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.915060D-01 + MO Center= 2.1D-15, 2.4D-15, -6.9D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.087871 1 P pz 13 1.084315 1 P pz + 9 -0.367685 1 P py 12 -0.366484 1 P py + 8 -0.330374 1 P px 11 -0.329294 1 P px + 7 -0.273770 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.316570D-01 + MO Center= -5.1D-15, -4.1D-15, 5.4D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.831521 1 P s 3 1.505690 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.508566D-01 + MO Center= 2.4D-17, 2.2D-17, -4.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.912260 1 P dzz 14 -0.647162 1 P dxx + 15 -0.479596 1 P dxy 16 0.355059 1 P dxz + 17 -0.265098 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.508566D-01 + MO Center= -4.1D-17, -6.5D-17, -2.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.283076 1 P dxy 16 1.069376 1 P dxz + 18 0.304093 1 P dyz 14 -0.186315 1 P dxx + 17 0.151337 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 7.508566D-01 + MO Center= -7.1D-17, -1.2D-17, -4.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.934892 1 P dyy 14 -0.711508 1 P dxx + 16 -0.308062 1 P dxz 19 -0.223384 1 P dzz + 15 -0.183288 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 7.508566D-01 + MO Center= -5.7D-17, -1.5D-16, 1.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.598855 1 P dyz 15 -0.545251 1 P dxy + 16 0.264447 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 7.508566D-01 + MO Center= -1.3D-16, 3.7D-17, 9.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.251213 1 P dxz 15 -0.890400 1 P dxy + 18 -0.582004 1 P dyz 19 -0.316777 1 P dzz + 17 0.180094 1 P dyy + + Vector 19 Occ=0.000000D+00 E= 3.299425D+00 + MO Center= 1.9D-17, 2.7D-17, -5.0D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.886562 1 P s 14 2.589907 1 P dxx + 17 2.589907 1 P dyy 19 2.589907 1 P dzz + 2 0.628549 1 P s 1 0.202875 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 8 7 10 + overlap 1.000 1.000 0.929 0.951 0.900 1.000 0.942 0.728 0.759 0.932 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 16 14 15 17 15 19 + overlap 0.938 0.883 1.000 0.979 0.925 0.685 0.810 0.583 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.74E-4 2.77E-4 2.79E-4 4.65E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.52E-2 2.60E-2 2.60E-2 2.60E-2 2.60E-2 2.60E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.27 0.27 0.27 0.27 0.27 0.27 4.52E-2 0.0 0.0 0.0 +dft:xcrho 42 57 72 9.50E-2 9.85E-2 0.10 9.29E-2 9.58E-2 9.88E-2 1.37E-3 0.0 0.0 0.0 +dft:tabcd 42 57 72 5.50E-2 6.00E-2 6.30E-2 5.94E-2 5.99E-2 6.08E-2 8.45E-4 0.0 0.0 0.0 +dft:ebf 42 57 72 1.70E-2 2.02E-2 2.20E-2 2.37E-2 2.39E-2 2.42E-2 3.36E-4 0.0 0.0 0.0 +dft:excf 42 57 72 4.80E-2 5.12E-2 5.70E-2 4.96E-2 5.15E-2 5.36E-2 7.44E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 7.50E-4 1.00E-3 8.52E-4 8.53E-4 8.53E-4 6.56E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.63E-5 4.74E-5 4.91E-5 8.19E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.17E-3 1.24E-3 1.26E-3 1.05E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.50E-3 4.00E-3 4.20E-3 4.20E-3 4.21E-3 7.01E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.27 0.27 0.27 0.27 0.27 0.27 4.53E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 3.00E-3 4.00E-3 2.61E-3 2.69E-3 2.73E-3 3.00E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.25E-3 6.00E-3 5.93E-3 5.94E-3 5.95E-3 5.95E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.30 0.31 0.31 0.31 0.31 0.31 0.31 0.0 0.0 0.0 +dft:total 1 1 1 0.31 0.31 0.32 0.32 0.32 0.32 0.32 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.51D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.440000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.560000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F T 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MPWB1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.440 + mPW91 Exchange Functional 0.560 + B95 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 22.4 + Time prior to 1st pass: 22.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2361772138 -3.41D+02 2.25D-02 3.03D-02 22.5 + 5.86D-03 7.34D-03 + d= 0,ls=0.0,diis 2 -341.2556310131 -1.95D-02 3.97D-03 1.41D-03 22.5 + 4.93D-03 2.22D-03 + d= 0,ls=0.0,diis 3 -341.2568204375 -1.19D-03 7.46D-04 4.01D-05 22.6 + 4.49D-04 2.59D-05 + d= 0,ls=0.0,diis 4 -341.2568584635 -3.80D-05 1.31D-04 4.70D-07 22.6 + 2.73D-04 2.66D-06 + d= 0,ls=0.0,diis 5 -341.2568607584 -2.29D-06 1.12D-05 6.50D-09 22.7 + 1.18D-05 4.26D-09 + d= 0,ls=0.0,diis 6 -341.2568607641 -5.73D-09 4.76D-07 1.14D-11 22.7 + 1.74D-07 1.90D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.256860764132 + One electron energy = -471.550519499337 + Coulomb energy = 153.480273350486 + Exchange-Corr. energy = -23.186614615281 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990041 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.798910D+01 + MO Center= -1.2D-18, 2.2D-18, -1.7D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996878 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.869850D+00 + MO Center= 4.0D-18, -4.4D-17, 5.2D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046145 1 P s 1 0.299030 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.959265D+00 + MO Center= 1.2D-17, 6.0D-18, 3.8D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.696865 1 P pz 6 0.618508 1 P py + 5 0.354671 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.959265D+00 + MO Center= 5.1D-17, 1.3D-17, -1.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.704698 1 P pz 6 0.672886 1 P py + 5 0.211163 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.959265D+00 + MO Center= 4.3D-17, -7.9D-18, 2.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.907515 1 P px 6 -0.398292 1 P py + + Vector 6 Occ=1.000000D+00 E=-6.680205D-01 + MO Center= -1.1D-16, 6.5D-17, 3.7D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.596810 1 P s 4 -0.439255 1 P s + 2 0.352533 1 P s + + Vector 7 Occ=1.000000D+00 E=-3.019363D-01 + MO Center= -1.5D-16, 1.3D-16, 5.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.652860 1 P px 9 -0.380388 1 P py + 11 -0.280579 1 P px 10 0.229536 1 P pz + 5 -0.225988 1 P px 12 0.163479 1 P py + + Vector 8 Occ=1.000000D+00 E=-3.019363D-01 + MO Center= 2.8D-16, 3.3D-16, -4.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.647225 1 P pz 8 -0.375027 1 P px + 13 -0.278157 1 P pz 9 -0.253107 1 P py + 7 -0.224037 1 P pz 11 0.161175 1 P px + + Vector 9 Occ=1.000000D+00 E=-3.019363D-01 + MO Center= 7.0D-17, 2.1D-16, 1.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.644089 1 P py 10 0.389900 1 P pz + 12 -0.276809 1 P py 8 0.238194 1 P px + 6 -0.222951 1 P py 13 -0.167567 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.597872D-01 + MO Center= -1.9D-16, -3.3D-15, 6.4D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.222030 1 P py 9 1.080106 1 P py + 6 -0.261125 1 P py 13 -0.239639 1 P pz + 10 -0.211808 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.597872D-01 + MO Center= -1.5D-15, -3.5D-16, -1.5D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.878958 1 P pz 11 0.871362 1 P px + 10 0.776877 1 P pz 8 0.770164 1 P px + 7 -0.187817 1 P pz 5 -0.186194 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.597872D-01 + MO Center= -9.1D-16, 5.9D-17, 8.6D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.889670 1 P px 13 -0.849960 1 P pz + 8 0.786345 1 P px 10 -0.751247 1 P pz + 12 -0.196167 1 P py 5 -0.190106 1 P px + 7 0.181620 1 P pz 9 -0.173384 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.053957D-01 + MO Center= 2.4D-15, 3.6D-15, 1.5D-18, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839923 1 P s 3 1.484031 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.688411D-01 + MO Center= -1.2D-16, -1.5D-16, -2.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.977811 1 P dyy 19 -0.669254 1 P dzz + 14 -0.308556 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 6.688411D-01 + MO Center= 1.1D-16, 1.9D-17, 2.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.949109 1 P dxx 19 -0.740297 1 P dzz + 17 -0.208812 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 6.688411D-01 + MO Center= 1.5D-16, 8.2D-17, 1.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.357358 1 P dxz 18 0.877308 1 P dyz + 15 0.621331 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 6.688411D-01 + MO Center= 5.3D-16, 4.1D-16, -2.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.399004 1 P dxy 16 -0.920154 1 P dxz + 18 0.428318 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 6.688411D-01 + MO Center= 2.7D-16, -4.7D-16, -6.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.430635 1 P dyz 15 -0.800801 1 P dxy + 16 -0.556646 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.290347D+00 + MO Center= -3.8D-17, -5.7D-17, 3.1D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.894518 1 P s 14 2.589495 1 P dxx + 17 2.589495 1 P dyy 19 2.589495 1 P dzz + 2 0.630167 1 P s 1 0.203270 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.797320D+01 + MO Center= -1.8D-18, -1.3D-19, 5.3D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996928 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.855431D+00 + MO Center= 2.3D-17, 3.1D-17, 5.4D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046175 1 P s 1 0.298908 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.934006D+00 + MO Center= -3.4D-17, -6.6D-17, 2.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.742193 1 P px 6 0.493294 1 P py + 7 0.446461 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.934006D+00 + MO Center= -4.8D-18, 1.4D-17, -1.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.727740 1 P py 7 -0.676793 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.934006D+00 + MO Center= 2.1D-17, -3.2D-17, -2.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.660911 1 P px 7 -0.579777 1 P pz + 6 -0.469651 1 P py + + Vector 6 Occ=1.000000D+00 E=-5.137853D-01 + MO Center= -9.8D-17, -6.5D-17, 6.6D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.612438 1 P s 4 -0.476365 1 P s + 2 0.355187 1 P s + + Vector 7 Occ=0.000000D+00 E=-7.523480D-02 + MO Center= 2.3D-16, 9.4D-17, -1.6D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.468326 1 P px 11 -0.404557 1 P px + 10 -0.356559 1 P pz 13 0.308009 1 P pz + 5 -0.175882 1 P px 9 0.162026 1 P py + + Vector 8 Occ=0.000000D+00 E=-7.523480D-02 + MO Center= 9.4D-17, -1.7D-17, 9.2D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.472354 1 P pz 13 -0.408036 1 P pz + 8 0.381551 1 P px 11 -0.329598 1 P px + 7 -0.177394 1 P pz + + Vector 9 Occ=0.000000D+00 E=-7.523480D-02 + MO Center= -1.4D-17, -3.1D-17, 1.6D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.585190 1 P py 12 -0.505508 1 P py + 6 -0.219770 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.132760D-01 + MO Center= -1.4D-15, 1.2D-17, 2.9D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.209130 1 P px 11 1.178096 1 P px + 5 -0.305578 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.132760D-01 + MO Center= 8.3D-17, 2.3D-15, 4.7D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.203910 1 P py 12 1.173011 1 P py + 6 -0.304259 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.132760D-01 + MO Center= 8.4D-17, -1.0D-16, 1.7D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.204257 1 P pz 13 1.173349 1 P pz + 7 -0.304346 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.503704D-01 + MO Center= 1.1D-15, -2.0D-15, -1.7D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.830679 1 P s 3 1.490005 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.863220D-01 + MO Center= 6.5D-17, -3.7D-16, -4.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.894637 1 P dyy 19 -0.805745 1 P dzz + 16 0.264422 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 7.863220D-01 + MO Center= 7.9D-17, 3.8D-17, -9.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.975581 1 P dxx 19 -0.589914 1 P dzz + 17 -0.385667 1 P dyy 16 -0.294365 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.863220D-01 + MO Center= 8.5D-17, 1.2D-16, 1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.540972 1 P dxy 16 0.712464 1 P dxz + 18 0.179001 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.863220D-01 + MO Center= -6.1D-17, 5.8D-17, -1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.489918 1 P dxz 15 -0.777217 1 P dxy + 18 0.319361 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 7.863220D-01 + MO Center= 3.8D-17, -1.6D-16, -4.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.689890 1 P dyz 16 -0.340544 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.353223D+00 + MO Center= -2.5D-17, 3.5D-18, -6.2D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.891437 1 P s 14 2.589480 1 P dxx + 17 2.589480 1 P dyy 19 2.589480 1 P dzz + 2 0.628098 1 P s 1 0.202815 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 7 9 11 + overlap 1.000 1.000 0.885 0.956 0.855 1.000 0.782 0.917 0.849 0.947 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 10 13 14 15 16 17 18 19 + overlap 0.694 0.722 1.000 0.963 0.966 0.697 0.771 0.873 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.72E-4 2.76E-4 2.78E-4 4.64E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.52E-2 2.60E-2 2.68E-2 2.68E-2 2.68E-2 2.68E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.27 0.27 0.27 0.27 0.27 0.27 4.57E-2 0.0 0.0 0.0 +dft:xcrho 48 57 72 9.20E-2 9.70E-2 0.10 9.30E-2 9.61E-2 9.94E-2 1.38E-3 0.0 0.0 0.0 +dft:tabcd 48 57 72 5.60E-2 6.05E-2 6.60E-2 5.81E-2 5.98E-2 6.24E-2 8.67E-4 0.0 0.0 0.0 +dft:ebf 48 57 72 2.10E-2 2.35E-2 2.70E-2 2.33E-2 2.38E-2 2.46E-2 3.42E-4 0.0 0.0 0.0 +dft:excf 48 57 72 4.80E-2 5.02E-2 5.40E-2 4.94E-2 5.15E-2 5.31E-2 7.38E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 5.00E-4 1.00E-3 8.50E-4 8.62E-4 8.91E-4 6.85E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.70E-5 4.91E-5 8.19E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 9.99E-4 1.00E-3 1.18E-3 1.18E-3 1.19E-3 9.88E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 4.50E-3 5.00E-3 4.07E-3 4.07E-3 4.08E-3 6.79E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.27 0.27 0.27 0.27 0.27 0.27 4.58E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.75E-3 2.00E-3 2.56E-3 2.63E-3 2.66E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.00E-3 6.00E-3 5.82E-3 5.83E-3 5.84E-3 5.84E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.31 0.31 0.31 0.32 0.32 0.32 0.32 0.0 0.0 0.0 +dft:total 1 1 1 0.31 0.32 0.32 0.33 0.33 0.33 0.33 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 3.78D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.051510 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F T F 0.000000 1.431690 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 T T F F F 1.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.052 local + OPTX Exchange Functional 1.432 non-local + OPTC Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 22.7 + Time prior to 1st pass: 22.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.0072905096 -3.41D+02 2.73D-02 3.67D-02 22.8 + 5.09D-03 1.34D-02 + d= 0,ls=0.0,diis 2 -341.0228258458 -1.55D-02 1.01D-02 5.41D-03 22.8 + 6.50D-03 3.35D-03 + d= 0,ls=0.0,diis 3 -341.0266097214 -3.78D-03 1.92D-03 3.64D-04 22.9 + 8.75D-04 2.19D-04 + d= 0,ls=0.0,diis 4 -341.0268020934 -1.92D-04 5.94D-05 1.80D-07 22.9 + 5.69D-05 1.22D-07 + d= 0,ls=0.0,diis 5 -341.0268022642 -1.71D-07 4.72D-06 2.35D-09 23.0 + 8.44D-06 4.14D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.026802264216 + One electron energy = -471.470677756313 + Coulomb energy = 153.390764516262 + Exchange-Corr. energy = -22.946889024165 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989797 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.635306D+01 + MO Center= -3.3D-18, -4.8D-18, 4.4D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996736 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.370126D+00 + MO Center= 2.3D-15, -7.4D-18, 1.6D-15, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044692 1 P s 1 0.298659 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.583187D+00 + MO Center= 7.8D-17, 2.4D-16, -2.0D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.811730 1 P py 7 -0.524265 1 P pz + 5 0.241210 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.583187D+00 + MO Center= -1.0D-15, 6.3D-16, 5.2D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.787854 1 P px 6 -0.478072 1 P py + 7 -0.377724 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.583187D+00 + MO Center= -1.4D-15, -8.3D-16, -2.0D-15, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.757900 1 P pz 5 0.559505 1 P px + 6 0.323238 1 P py + + Vector 6 Occ=1.000000D+00 E=-5.322026D-01 + MO Center= 7.5D-15, 4.0D-15, -6.7D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.595858 1 P s 4 -0.436902 1 P s + 2 0.355311 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.216055D-01 + MO Center= 3.2D-15, -2.7D-16, 2.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.684944 1 P pz 9 -0.317181 1 P py + 13 -0.299211 1 P pz 7 -0.239362 1 P pz + 8 0.219570 1 P px + + Vector 8 Occ=1.000000D+00 E=-2.216055D-01 + MO Center= -6.9D-15, 1.5D-15, 1.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.727141 1 P px 11 -0.317644 1 P px + 10 -0.280570 1 P pz 5 -0.254108 1 P px + + Vector 9 Occ=1.000000D+00 E=-2.216055D-01 + MO Center= -2.9D-16, -1.9D-15, -2.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.711934 1 P py 12 -0.311001 1 P py + 10 0.264754 1 P pz 6 -0.248794 1 P py + 8 0.202530 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.122035D-01 + MO Center= 3.6D-14, -2.0D-15, -6.3D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.076684 1 P pz 10 0.954666 1 P pz + 11 -0.623095 1 P px 8 -0.552481 1 P px + 7 -0.232334 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.122035D-01 + MO Center= 2.3D-14, -3.7D-15, 1.3D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.065048 1 P px 8 0.944348 1 P px + 13 0.623446 1 P pz 10 0.552793 1 P pz + 5 -0.229823 1 P px 12 -0.163301 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.122035D-01 + MO Center= 3.2D-15, 2.3D-14, -2.8D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.233219 1 P py 9 1.093461 1 P py + 6 -0.266112 1 P py 11 0.164638 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.511231D-01 + MO Center= -6.2D-14, -1.6D-14, 4.7D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.840451 1 P s 3 1.504126 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.737065D-01 + MO Center= 3.8D-16, -9.4D-17, 3.6D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.790171 1 P dxz 19 0.779384 1 P dzz + 18 -0.551038 1 P dyz 14 -0.482577 1 P dxx + 15 0.463849 1 P dxy 17 -0.296807 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.737065D-01 + MO Center= -6.5D-16, -2.6D-15, -2.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.915827 1 P dyy 14 -0.796716 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 5.737065D-01 + MO Center= -6.0D-16, 5.5D-16, 1.8D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.026598 1 P dxz 18 -0.668114 1 P dyz + 19 -0.614630 1 P dzz 15 0.596625 1 P dxy + 14 0.358426 1 P dxx 17 0.256204 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 5.737065D-01 + MO Center= -1.5D-15, 1.6D-16, -1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.484515 1 P dxy 16 -0.889971 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 5.737065D-01 + MO Center= -2.7D-16, -2.3D-15, 2.9D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.492870 1 P dyz 16 0.725100 1 P dxz + 15 0.473879 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.163380D+00 + MO Center= 7.0D-17, -3.3D-16, 7.3D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.889588 1 P s 14 2.589975 1 P dxx + 17 2.589975 1 P dyy 19 2.589975 1 P dzz + 2 0.630695 1 P s 1 0.203562 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.634180D+01 + MO Center= -8.1D-18, -2.9D-19, -3.8D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996770 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.361429D+00 + MO Center= -5.0D-16, -3.1D-16, -1.8D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045090 1 P s 1 0.298727 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.567975D+00 + MO Center= -4.0D-17, 2.4D-16, 2.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.900197 1 P py 7 0.366381 1 P pz + 5 -0.221229 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.567975D+00 + MO Center= -5.5D-17, 2.4D-17, -1.4D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.887720 1 P pz 5 0.362463 1 P px + 6 -0.272225 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.567975D+00 + MO Center= 2.1D-16, 2.0D-16, -1.7D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.901782 1 P px 6 0.330259 1 P py + 7 -0.266928 1 P pz + + Vector 6 Occ=1.000000D+00 E=-4.188051D-01 + MO Center= -4.2D-15, -2.4D-16, -8.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.597332 1 P s 4 -0.475224 1 P s + 2 0.356084 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.213040D-01 + MO Center= 9.2D-16, 5.6D-15, 5.8D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.538483 1 P pz 9 0.427485 1 P py + 13 -0.351237 1 P pz 12 -0.278836 1 P py + 7 -0.194742 1 P pz 6 -0.154600 1 P py + + Vector 8 Occ=0.000000D+00 E=-1.213040D-01 + MO Center= 5.0D-15, -2.3D-15, -5.1D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.662790 1 P px 11 -0.432318 1 P px + 5 -0.239698 1 P px 9 -0.164350 1 P py + + Vector 9 Occ=0.000000D+00 E=-1.213040D-01 + MO Center= -1.8D-15, -1.2D-15, -2.6D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.513984 1 P py 10 -0.419925 1 P pz + 12 -0.335257 1 P py 13 0.273905 1 P pz + 6 -0.185882 1 P py 8 0.182804 1 P px + 7 0.151866 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.572592D-01 + MO Center= -4.0D-14, -8.0D-15, -1.9D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.072665 1 P px 8 1.034092 1 P px + 13 0.522010 1 P pz 10 0.503239 1 P pz + 5 -0.256846 1 P px 12 0.207035 1 P py + 9 0.199590 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.572592D-01 + MO Center= 1.9D-14, -1.0D-14, -3.8D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.035294 1 P pz 10 0.998065 1 P pz + 11 -0.558983 1 P px 8 -0.538882 1 P px + 12 0.285785 1 P py 9 0.275508 1 P py + 7 -0.247897 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.572592D-01 + MO Center= -9.6D-16, 1.5D-14, -6.9D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.158202 1 P py 9 1.116553 1 P py + 13 -0.348770 1 P pz 10 -0.336228 1 P pz + 6 -0.277327 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.140952D-01 + MO Center= 1.8D-14, 2.0D-15, 5.6D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.830954 1 P s 3 1.511935 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.946678D-01 + MO Center= 4.2D-15, -1.7D-15, 1.5D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.949281 1 P dxx 17 -0.548856 1 P dyy + 15 -0.490782 1 P dxy 19 -0.400425 1 P dzz + 16 0.182467 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 6.946678D-01 + MO Center= 1.5D-15, 1.1D-15, 2.2D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.806318 1 P dyz 19 -0.729516 1 P dzz + 16 -0.640266 1 P dxz 17 0.534664 1 P dyy + 15 0.477346 1 P dxy 14 0.194851 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 6.946678D-01 + MO Center= 2.1D-15, 1.1D-15, 5.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.512487 1 P dxy 17 -0.441108 1 P dyy + 16 0.276659 1 P dxz 19 0.231645 1 P dzz + 18 0.227200 1 P dyz 14 0.209463 1 P dxx + + Vector 17 Occ=0.000000D+00 E= 6.946678D-01 + MO Center= -1.9D-15, -1.6D-16, 3.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.573245 1 P dxz 17 0.371704 1 P dyy + 19 -0.309283 1 P dzz 18 0.222284 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 6.946678D-01 + MO Center= -1.1D-15, -4.5D-16, 4.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.499473 1 P dyz 15 -0.493555 1 P dxy + 19 0.397682 1 P dzz 17 -0.283109 1 P dyy + + Vector 19 Occ=0.000000D+00 E= 3.226695D+00 + MO Center= -7.4D-16, -2.1D-16, -1.8D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.887436 1 P s 14 2.589990 1 P dxx + 17 2.589990 1 P dyy 19 2.589990 1 P dzz + 2 0.629079 1 P s 1 0.203201 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 8 7 11 + overlap 1.000 1.000 0.630 0.748 0.793 1.000 0.756 0.873 0.836 0.976 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 15 14 17 16 18 19 + overlap 0.948 0.929 1.000 0.790 0.801 0.666 0.651 0.703 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.29E-4 2.31E-4 2.32E-4 4.64E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.42E-2 2.60E-2 2.64E-2 2.64E-2 2.64E-2 2.64E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.19 0.20 0.20 0.20 0.20 0.20 3.98E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 2.80E-2 3.15E-2 3.40E-2 3.11E-2 3.24E-2 3.34E-2 6.07E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 4.10E-2 4.45E-2 4.90E-2 4.36E-2 4.53E-2 4.80E-2 8.74E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.90E-2 2.02E-2 2.10E-2 1.94E-2 1.98E-2 2.03E-2 3.69E-4 0.0 0.0 0.0 +dft:excf 40 47 55 6.40E-2 6.65E-2 6.80E-2 6.36E-2 6.56E-2 6.71E-2 1.22E-3 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 7.77E-4 7.80E-4 7.82E-4 7.11E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 3.93E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.73E-4 9.75E-4 9.76E-4 9.76E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.40E-3 3.40E-3 3.41E-3 6.81E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.19 0.20 0.20 0.20 0.20 0.20 4.00E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 2.15E-3 2.22E-3 2.25E-3 2.97E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 5.25E-3 6.00E-3 6.02E-3 6.04E-3 6.04E-3 6.04E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.23 0.23 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 +dft:total 1 1 1 0.24 0.24 0.24 0.25 0.25 0.25 0.25 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F T 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 23.0 + Time prior to 1st pass: 23.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.0395479174 -3.41D+02 2.70D-02 4.46D-02 23.0 + 9.38D-03 2.84D-02 + d= 0,ls=0.0,diis 2 -341.0547836779 -1.52D-02 1.19D-02 6.40D-03 23.1 + 7.24D-03 3.20D-03 + d= 0,ls=0.0,diis 3 -341.0590197526 -4.24D-03 2.79D-03 7.76D-04 23.1 + 1.66D-03 4.97D-04 + d= 0,ls=0.0,diis 4 -341.0594563177 -4.37D-04 4.39D-05 1.20D-07 23.1 + 1.04D-05 1.46D-08 + d= 0,ls=0.0,diis 5 -341.0594564009 -8.32D-08 1.19D-06 2.09D-10 23.2 + 3.01D-06 4.92D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.059456400878 + One electron energy = -471.371118902796 + Coulomb energy = 153.274845025869 + Exchange-Corr. energy = -22.963182523951 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989290 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.637612D+01 + MO Center= -8.2D-19, 2.2D-18, -1.3D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996745 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.350453D+00 + MO Center= -5.3D-18, 9.9D-17, -9.3D-18, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042114 1 P s 1 0.297765 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.571305D+00 + MO Center= -1.8D-17, -1.0D-16, 3.4D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.986017 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.571305D+00 + MO Center= 8.7D-17, -2.0D-17, 5.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.745054 1 P px 7 0.654139 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.571305D+00 + MO Center= -2.6D-17, -2.4D-17, -2.0D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.749457 1 P pz 5 -0.646259 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.406588D-01 + MO Center= -2.6D-16, -1.3D-16, -5.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.610296 1 P s 4 -0.437012 1 P s + 2 0.359162 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.309031D-01 + MO Center= 2.2D-16, 4.4D-17, -7.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.778914 1 P px 11 -0.351317 1 P px + 5 -0.274742 1 P px + + Vector 8 Occ=1.000000D+00 E=-2.309031D-01 + MO Center= 1.5D-16, 2.7D-16, 6.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.702649 1 P pz 9 0.336178 1 P py + 13 -0.316919 1 P pz 7 -0.247841 1 P pz + 12 -0.151628 1 P py + + Vector 9 Occ=1.000000D+00 E=-2.309031D-01 + MO Center= 3.5D-17, -2.8D-16, -6.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.702674 1 P py 10 -0.336268 1 P pz + 12 -0.316930 1 P py 6 -0.247850 1 P py + 13 0.151668 1 P pz + + Vector 10 Occ=0.000000D+00 E= 1.956544D-01 + MO Center= -1.5D-15, -4.4D-15, -1.5D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.187410 1 P pz 10 1.059487 1 P pz + 12 0.347641 1 P py 9 0.310188 1 P py + 7 -0.259862 1 P pz + + Vector 11 Occ=0.000000D+00 E= 1.956544D-01 + MO Center= 2.4D-16, 5.2D-15, -1.5D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.189798 1 P py 9 1.061618 1 P py + 13 -0.353908 1 P pz 10 -0.315781 1 P pz + 6 -0.260385 1 P py + + Vector 12 Occ=0.000000D+00 E= 1.956544D-01 + MO Center= -5.8D-16, -1.3D-16, 2.2D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.235929 1 P px 8 1.102779 1 P px + 5 -0.270480 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.333294D-01 + MO Center= 1.7D-15, -9.9D-16, 1.6D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.840418 1 P s 3 1.511192 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.637086D-01 + MO Center= -7.7D-17, 6.1D-17, 3.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.955611 1 P dxx 17 -0.722874 1 P dyy + 19 -0.232737 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 5.637086D-01 + MO Center= -3.1D-17, -2.8D-16, 2.8D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.970378 1 P dzz 17 -0.681508 1 P dyy + 14 -0.288871 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 5.637086D-01 + MO Center= 3.6D-16, 7.2D-16, -2.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.587920 1 P dxy 16 -0.676228 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 5.637086D-01 + MO Center= 3.8D-17, 1.9D-16, -8.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.666823 1 P dyz 16 -0.329386 1 P dxz + 15 -0.281936 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.637086D-01 + MO Center= 6.9D-16, 1.5D-16, -1.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.559096 1 P dxz 15 0.630304 1 P dxy + 18 0.407994 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.135087D+00 + MO Center= 2.8D-18, -3.1D-17, -1.5D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.886445 1 P s 14 2.590251 1 P dxx + 17 2.590251 1 P dyy 19 2.590251 1 P dzz + 2 0.632573 1 P s 1 0.204055 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.636491D+01 + MO Center= -3.3D-18, -4.8D-19, 1.9D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996770 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.338997D+00 + MO Center= -6.3D-18, -9.3D-18, -1.1D-16, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042197 1 P s 1 0.297740 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.555783D+00 + MO Center= 9.3D-18, -2.5D-17, -3.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.922470 1 P px 6 0.343756 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.555783D+00 + MO Center= -2.4D-17, -1.6D-18, 5.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.782223 1 P py 7 0.491869 1 P pz + 5 -0.370477 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.555783D+00 + MO Center= -1.5D-17, -3.8D-17, 6.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.852751 1 P pz 6 -0.510902 1 P py + + Vector 6 Occ=1.000000D+00 E=-4.404725D-01 + MO Center= -1.7D-16, -3.0D-17, 2.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.658792 1 P s 4 -0.453059 1 P s + 2 0.364345 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.367524D-01 + MO Center= 2.8D-16, 2.3D-16, -2.7D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.482013 1 P px 10 -0.389514 1 P pz + 9 0.370824 1 P py 11 -0.275974 1 P px + 13 0.223015 1 P pz 12 -0.212314 1 P py + 5 -0.173304 1 P px + + Vector 8 Occ=0.000000D+00 E=-1.367524D-01 + MO Center= -5.6D-17, 2.5D-17, 3.6D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.576667 1 P pz 9 0.407000 1 P py + 13 -0.330167 1 P pz 12 -0.233026 1 P py + 7 -0.207336 1 P pz 8 0.152889 1 P px + + Vector 9 Occ=0.000000D+00 E=-1.367524D-01 + MO Center= 1.6D-16, -1.8D-16, -1.4D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.515614 1 P px 9 -0.467342 1 P py + 11 -0.295212 1 P px 12 0.267574 1 P py + 10 0.193139 1 P pz 5 -0.185385 1 P px + 6 0.168029 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.535420D-01 + MO Center= -1.7D-17, 6.0D-17, 1.4D-17, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.162240 1 P py 9 1.089308 1 P py + 13 0.364398 1 P pz 10 0.341531 1 P pz + 6 -0.270524 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.535420D-01 + MO Center= 2.7D-16, -9.8D-16, 3.3D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.164494 1 P pz 10 1.091420 1 P pz + 12 -0.352570 1 P py 9 -0.330446 1 P py + 7 -0.271049 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.535420D-01 + MO Center= -5.5D-15, -6.1D-16, 4.7D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.211327 1 P px 8 1.135314 1 P px + 5 -0.281949 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.961699D-01 + MO Center= 5.2D-15, 1.5D-15, -3.5D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.836501 1 P s 3 1.543418 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.736831D-01 + MO Center= 3.1D-17, -2.2D-16, -6.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.938850 1 P dxx 17 -0.702432 1 P dyy + 18 -0.322723 1 P dyz 19 -0.236418 1 P dzz + 15 0.185259 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 6.736831D-01 + MO Center= 1.6D-16, 9.2D-17, -1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.064439 1 P dyz 15 1.051021 1 P dxy + 17 0.448780 1 P dyy 19 -0.397204 1 P dzz + 16 0.196611 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.736831D-01 + MO Center= 5.7D-18, -1.8D-17, -3.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.882886 1 P dzz 15 0.557307 1 P dxy + 17 -0.551301 1 P dyy 18 -0.498300 1 P dyz + 14 -0.331585 1 P dxx 16 0.233165 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 6.736831D-01 + MO Center= 1.9D-16, 1.0D-16, -2.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.470606 1 P dxz 18 0.780779 1 P dyz + 15 0.451130 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.736831D-01 + MO Center= 4.1D-17, -1.1D-16, 1.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.160570 1 P dxy 18 0.951263 1 P dyz + 16 -0.862701 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.191235D+00 + MO Center= -4.2D-17, 1.1D-17, 2.6D-17, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.872848 1 P s 14 2.590906 1 P dxx + 17 2.590906 1 P dyy 19 2.590906 1 P dzz + 2 0.628961 1 P s 1 0.202861 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 4 6 9 8 7 11 + overlap 1.000 1.000 0.718 0.762 0.696 1.000 0.718 0.965 0.699 0.838 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 14 16 18 15 17 19 + overlap 0.819 0.981 1.000 0.958 0.857 0.854 0.662 0.964 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7502 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 9.99D-08 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.50E-3 2.00E-3 2.35E-4 2.42E-4 2.45E-4 4.90E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.50E-2 2.64E-2 2.64E-2 2.64E-2 2.64E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.16 0.16 0.16 0.16 0.16 0.16 3.25E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 3.00E-2 3.32E-2 3.60E-2 3.18E-2 3.24E-2 3.29E-2 5.48E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 4.00E-2 4.45E-2 4.90E-2 4.23E-2 4.51E-2 4.65E-2 7.75E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.80E-2 1.92E-2 2.00E-2 1.89E-2 1.96E-2 2.09E-2 3.48E-4 0.0 0.0 0.0 +dft:excf 35 47 60 2.80E-2 3.10E-2 3.40E-2 2.94E-2 3.06E-2 3.22E-2 5.36E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 7.26E-4 7.28E-4 7.30E-4 6.64E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.01E-5 4.12E-5 4.39E-5 8.77E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.79E-4 9.79E-4 9.80E-4 9.80E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.39E-3 3.40E-3 3.40E-3 6.80E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.16 0.16 0.16 0.16 0.16 0.16 3.27E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 7.50E-4 1.00E-3 2.15E-3 2.21E-3 2.24E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.75E-3 6.00E-3 5.90E-3 5.92E-3 5.92E-3 5.92E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.19 0.20 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 +dft:total 1 1 1 0.20 0.20 0.21 0.21 0.21 0.21 0.21 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 3.14D-05s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F T T F 0.000000 1.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 23.2 + Time prior to 1st pass: 23.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1362622245 -3.41D+02 2.68D-02 4.05D-02 23.2 + 7.99D-03 2.26D-02 + d= 0,ls=0.0,diis 2 -341.1515130524 -1.53D-02 1.11D-02 5.84D-03 23.3 + 6.86D-03 3.08D-03 + d= 0,ls=0.0,diis 3 -341.1554645285 -3.95D-03 2.47D-03 6.09D-04 23.3 + 1.42D-03 3.95D-04 + d= 0,ls=0.0,diis 4 -341.1558006639 -3.36D-04 3.83D-05 8.60D-08 23.3 + 2.47D-05 2.69D-08 + d= 0,ls=0.0,diis 5 -341.1558007339 -7.00D-08 1.77D-06 4.34D-10 23.4 + 4.25D-06 9.78D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.155800733908 + One electron energy = -471.381621828532 + Coulomb energy = 153.287936715016 + Exchange-Corr. energy = -23.062115620392 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989403 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.638909D+01 + MO Center= -1.8D-18, 2.7D-18, 1.1D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996796 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.352860D+00 + MO Center= -9.7D-17, -9.0D-17, -1.4D-16, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042832 1 P s 1 0.297899 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.568413D+00 + MO Center= 3.6D-17, -6.8D-17, -1.2D-19, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.886327 1 P px 6 -0.451727 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.568413D+00 + MO Center= -1.8D-17, 6.1D-17, 1.0D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.985163 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.568413D+00 + MO Center= 3.0D-17, 1.2D-16, -3.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.876335 1 P py 5 0.450940 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.402877D-01 + MO Center= -6.2D-16, 3.6D-18, 2.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.601365 1 P s 4 -0.438492 1 P s + 2 0.357693 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.303440D-01 + MO Center= 9.7D-17, 6.1D-16, -3.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.655618 1 P py 10 -0.418155 1 P pz + 12 -0.293653 1 P py 6 -0.230888 1 P py + 13 0.187292 1 P pz + + Vector 8 Occ=1.000000D+00 E=-2.303440D-01 + MO Center= 2.1D-16, -4.2D-16, -4.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.565686 1 P pz 9 0.398168 1 P py + 8 -0.361583 1 P px 13 -0.253372 1 P pz + 7 -0.199216 1 P pz 12 -0.178340 1 P py + 11 0.161954 1 P px + + Vector 9 Occ=1.000000D+00 E=-2.303440D-01 + MO Center= 3.6D-16, 1.2D-16, 1.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.688438 1 P px 10 0.338270 1 P pz + 11 -0.308353 1 P px 5 -0.242445 1 P px + 13 -0.151512 1 P pz + + Vector 10 Occ=0.000000D+00 E= 1.995879D-01 + MO Center= 1.8D-16, -3.1D-15, 1.3D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.239100 1 P py 9 1.104086 1 P py + 6 -0.270429 1 P py + + Vector 11 Occ=0.000000D+00 E= 1.995879D-01 + MO Center= -1.8D-15, 1.5D-16, 9.4D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.223519 1 P pz 10 1.090203 1 P pz + 7 -0.267029 1 P pz 11 -0.218218 1 P px + 8 -0.194441 1 P px + + Vector 12 Occ=0.000000D+00 E= 1.995879D-01 + MO Center= -4.2D-15, -5.1D-16, -5.6D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.220518 1 P px 8 1.087529 1 P px + 5 -0.266374 1 P px 13 0.215531 1 P pz + 10 0.192046 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.367308D-01 + MO Center= 5.4D-15, 3.6D-15, -8.7D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.840075 1 P s 3 1.506197 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.642344D-01 + MO Center= -2.1D-17, -1.0D-17, -8.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.866898 1 P dyy 19 -0.850937 1 P dzz + 15 0.195515 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 5.642344D-01 + MO Center= -1.5D-16, 1.3D-16, -3.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.912905 1 P dxx 15 -0.684604 1 P dxy + 19 -0.510010 1 P dzz 17 -0.402895 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 5.642344D-01 + MO Center= 6.8D-16, 3.4D-16, 7.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.563826 1 P dxy 14 0.399586 1 P dxx + 17 -0.278176 1 P dyy 18 0.161014 1 P dyz + 16 0.157923 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 5.642344D-01 + MO Center= 7.0D-16, 3.2D-16, -7.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.559277 1 P dxz 18 0.717515 1 P dyz + 15 -0.173825 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.642344D-01 + MO Center= 1.6D-16, -3.0D-16, -1.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.563738 1 P dyz 16 -0.726621 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.142935D+00 + MO Center= -5.3D-17, -6.7D-17, 1.2D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.888611 1 P s 14 2.590084 1 P dxx + 17 2.590084 1 P dyy 19 2.590084 1 P dzz + 2 0.632287 1 P s 1 0.203949 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.637816D+01 + MO Center= 6.9D-19, -2.1D-19, -1.6D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996822 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.342601D+00 + MO Center= -3.7D-17, -1.2D-17, 8.7D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042917 1 P s 1 0.297872 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.553526D+00 + MO Center= 3.2D-17, 9.9D-18, -3.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.674933 1 P py 5 0.554782 1 P px + 7 0.477620 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.553526D+00 + MO Center= 4.0D-18, 9.4D-17, -5.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.867342 1 P pz 6 -0.442316 1 P py + 5 -0.208597 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.553526D+00 + MO Center= 4.3D-17, -1.2D-17, 4.0D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.800089 1 P px 6 -0.583318 1 P py + + Vector 6 Occ=1.000000D+00 E=-4.371259D-01 + MO Center= -1.5D-16, -3.1D-17, 3.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.641541 1 P s 4 -0.457732 1 P s + 2 0.362074 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.346071D-01 + MO Center= -5.3D-17, 1.5D-16, -4.7D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.692246 1 P pz 13 -0.408712 1 P pz + 7 -0.249392 1 P pz + + Vector 8 Occ=0.000000D+00 E=-1.346071D-01 + MO Center= 2.3D-16, -1.4D-16, -3.3D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.689641 1 P py 12 -0.407174 1 P py + 6 -0.248454 1 P py 10 0.159645 1 P pz + + Vector 9 Occ=0.000000D+00 E=-1.346071D-01 + MO Center= -1.7D-17, -7.6D-17, -8.4D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.700995 1 P px 11 -0.413877 1 P px + 5 -0.252545 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.523119D-01 + MO Center= 1.3D-16, 1.2D-15, -2.3D-17, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.218168 1 P py 9 1.149254 1 P py + 6 -0.285611 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.523119D-01 + MO Center= -5.5D-16, 6.0D-17, 4.4D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.206995 1 P pz 10 1.138714 1 P pz + 7 -0.282991 1 P pz 11 -0.172413 1 P px + 8 -0.162659 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.523119D-01 + MO Center= 6.6D-17, 2.7D-17, -9.6D-17, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.207529 1 P px 8 1.139217 1 P px + 5 -0.283116 1 P px 13 0.170111 1 P pz + 10 0.160487 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.998939D-01 + MO Center= 3.4D-16, -1.0D-15, -4.5D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.835360 1 P s 3 1.535363 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.763551D-01 + MO Center= 4.2D-17, -2.0D-17, -4.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.956348 1 P dzz 14 -0.636415 1 P dxx + 15 -0.337756 1 P dxy 17 -0.319933 1 P dyy + 16 -0.193978 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 6.763551D-01 + MO Center= -3.6D-17, -6.4D-16, 1.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.899804 1 P dxy 18 -0.626913 1 P dyz + 14 -0.619082 1 P dxx 17 0.594155 1 P dyy + 16 0.568791 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.763551D-01 + MO Center= -1.2D-16, 3.5D-16, -2.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.191666 1 P dxy 17 -0.695654 1 P dyy + 14 0.417860 1 P dxx 18 -0.309787 1 P dyz + 19 0.277794 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 6.763551D-01 + MO Center= -5.6D-17, 1.2D-17, 7.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.353571 1 P dxz 15 -0.740841 1 P dxy + 18 -0.651520 1 P dyz 17 -0.246045 1 P dyy + 14 0.179829 1 P dxx + + Vector 18 Occ=0.000000D+00 E= 6.763551D-01 + MO Center= -1.9D-16, -1.0D-16, 1.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.442985 1 P dyz 16 0.891151 1 P dxz + 15 0.327659 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.199154D+00 + MO Center= 8.9D-17, 9.0D-18, 6.7D-17, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.876837 1 P s 14 2.590703 1 P dxx + 17 2.590703 1 P dyy 19 2.590703 1 P dzz + 2 0.629142 1 P s 1 0.202916 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 8 9 10 + overlap 1.000 1.000 0.979 0.794 0.783 1.000 0.678 0.716 0.848 0.989 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 18 17 19 + overlap 0.995 0.991 1.000 0.736 0.711 0.828 0.792 0.623 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7502 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.26E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.42E-2 2.50E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.16 0.16 0.16 0.16 0.16 0.16 3.24E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 3.10E-2 3.27E-2 3.40E-2 3.14E-2 3.24E-2 3.32E-2 6.04E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 4.10E-2 4.35E-2 4.50E-2 4.35E-2 4.51E-2 4.71E-2 8.57E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.80E-2 1.97E-2 2.20E-2 1.89E-2 1.97E-2 2.02E-2 3.68E-4 0.0 0.0 0.0 +dft:excf 40 47 55 2.60E-2 3.05E-2 3.30E-2 2.85E-2 2.99E-2 3.08E-2 5.60E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.00E-3 2.00E-3 7.28E-4 7.30E-4 7.32E-4 6.66E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.84E-5 3.96E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.25E-3 1.26E-3 1.26E-3 1.26E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 3.67E-3 3.67E-3 3.67E-3 7.34E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.16 0.16 0.16 0.16 0.16 0.16 3.25E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.00E-3 1.00E-3 2.23E-3 2.30E-3 2.33E-3 3.06E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.75E-3 5.00E-3 5.94E-3 5.95E-3 5.96E-3 5.96E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.19 0.20 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 +dft:total 1 1 1 0.20 0.20 0.21 0.21 0.21 0.21 0.21 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 9.42D-05s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F T T F 0.000000 1.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 23.4 + Time prior to 1st pass: 23.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1711283767 -3.41D+02 2.67D-02 3.91D-02 23.5 + 7.67D-03 2.12D-02 + d= 0,ls=0.0,diis 2 -341.1861369572 -1.50D-02 1.11D-02 5.88D-03 23.5 + 6.82D-03 3.08D-03 + d= 0,ls=0.0,diis 3 -341.1901121826 -3.98D-03 2.47D-03 6.11D-04 23.5 + 1.39D-03 3.83D-04 + d= 0,ls=0.0,diis 4 -341.1904535517 -3.41D-04 4.17D-05 9.66D-08 23.6 + 2.73D-05 3.10D-08 + d= 0,ls=0.0,diis 5 -341.1904536263 -7.46D-08 3.11D-06 9.93D-10 23.6 + 4.83D-06 1.42D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.190453626283 + One electron energy = -471.372929890314 + Coulomb energy = 153.279126761925 + Exchange-Corr. energy = -23.096650497895 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989382 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.639573D+01 + MO Center= -1.2D-18, 9.3D-19, -2.1D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996815 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.354860D+00 + MO Center= 6.4D-18, -1.8D-17, 6.4D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043092 1 P s 1 0.297944 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.568423D+00 + MO Center= -1.8D-17, -3.3D-17, -1.9D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.770309 1 P pz 5 -0.605057 1 P px + 6 0.176156 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.568423D+00 + MO Center= 3.2D-17, -4.5D-17, -2.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.803311 1 P py 5 0.537092 1 P px + 7 0.238168 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.568423D+00 + MO Center= -1.7D-17, 1.6D-17, -4.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.583438 1 P pz 5 0.579603 1 P px + 6 -0.560500 1 P py + + Vector 6 Occ=1.000000D+00 E=-5.406179D-01 + MO Center= 4.7D-17, -2.4D-16, 3.5D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.598990 1 P s 4 -0.438069 1 P s + 2 0.357194 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.305508D-01 + MO Center= 1.2D-16, 1.7D-16, 5.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.660593 1 P py 10 0.351571 1 P pz + 12 -0.296314 1 P py 6 -0.232584 1 P py + 8 0.220881 1 P px 13 -0.157700 1 P pz + + Vector 8 Occ=1.000000D+00 E=-2.305508D-01 + MO Center= -6.0D-16, 1.5D-17, -6.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.698624 1 P px 10 -0.343702 1 P pz + 11 -0.313373 1 P px 5 -0.245974 1 P px + 13 0.154170 1 P pz + + Vector 9 Occ=1.000000D+00 E=-2.305508D-01 + MO Center= -2.2D-18, 1.0D-16, -2.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.605839 1 P pz 9 -0.412095 1 P py + 13 -0.271753 1 P pz 8 0.268161 1 P px + 7 -0.213306 1 P pz 12 0.184848 1 P py + + Vector 10 Occ=0.000000D+00 E= 1.982016D-01 + MO Center= 6.0D-16, 2.6D-17, -4.3D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.225646 1 P pz 10 1.092417 1 P pz + 7 -0.267505 1 P pz 11 -0.204508 1 P px + 8 -0.182278 1 P px + + Vector 11 Occ=0.000000D+00 E= 1.982016D-01 + MO Center= -2.0D-15, -3.8D-15, -4.3D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.130927 1 P py 9 1.007993 1 P py + 11 0.503052 1 P px 8 0.448369 1 P px + 6 -0.246832 1 P py + + Vector 12 Occ=0.000000D+00 E= 1.982016D-01 + MO Center= 2.4D-16, -2.2D-16, 1.9D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.118136 1 P px 8 0.996593 1 P px + 12 -0.514817 1 P py 9 -0.458856 1 P py + 5 -0.244040 1 P px 13 0.172766 1 P pz + 10 0.153986 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.377645D-01 + MO Center= 5.0D-16, 4.1D-15, 4.6D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.840176 1 P s 3 1.505158 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.638202D-01 + MO Center= 3.0D-16, 2.5D-16, 1.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.127922 1 P dyz 16 0.983528 1 P dxz + 15 0.839007 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 5.638202D-01 + MO Center= -1.2D-17, -2.0D-16, -4.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.872180 1 P dzz 17 0.835937 1 P dyy + 16 -0.217435 1 P dxz 18 -0.176225 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 5.638202D-01 + MO Center= 5.1D-16, -8.7D-17, 1.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.996698 1 P dxx 17 -0.524349 1 P dyy + 19 -0.472349 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 5.638202D-01 + MO Center= 7.2D-16, 8.2D-16, -5.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.492511 1 P dxy 16 -0.746417 1 P dxz + 18 -0.427610 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 5.638202D-01 + MO Center= 3.1D-16, -3.0D-16, -2.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.230207 1 P dyz 16 1.190481 1 P dxz + 15 0.250662 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.144899D+00 + MO Center= -1.4D-18, -5.2D-17, 3.5D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.889105 1 P s 14 2.590046 1 P dxx + 17 2.590046 1 P dyy 19 2.590046 1 P dzz + 2 0.632170 1 P s 1 0.203892 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.638491D+01 + MO Center= -2.1D-18, -7.5D-19, 1.5D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996843 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.345003D+00 + MO Center= -7.0D-17, -9.1D-18, -6.8D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043126 1 P s 1 0.297898 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.553797D+00 + MO Center= 1.9D-17, -5.0D-17, 1.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.708042 1 P py 7 -0.691892 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.553797D+00 + MO Center= 6.2D-17, 5.0D-18, 2.5D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.974624 1 P px 7 -0.198639 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.553797D+00 + MO Center= 1.9D-17, 1.2D-17, 1.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.698589 1 P py 7 0.688004 1 P pz + 5 0.173624 1 P px + + Vector 6 Occ=1.000000D+00 E=-4.365342D-01 + MO Center= 4.1D-17, -1.2D-16, 5.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.637842 1 P s 4 -0.461617 1 P s + 2 0.361701 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.350201D-01 + MO Center= 4.1D-17, -2.1D-16, -1.0D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.698282 1 P py 12 -0.424393 1 P py + 6 -0.252311 1 P py + + Vector 8 Occ=0.000000D+00 E=-1.350201D-01 + MO Center= 1.1D-16, 9.9D-18, -6.3D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.660267 1 P px 11 -0.401288 1 P px + 5 -0.238575 1 P px 10 -0.233904 1 P pz + + Vector 9 Occ=0.000000D+00 E=-1.350201D-01 + MO Center= -1.5D-16, 6.0D-18, -3.4D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.661766 1 P pz 13 -0.402199 1 P pz + 8 0.242441 1 P px 7 -0.239117 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.504356D-01 + MO Center= 8.8D-16, 2.5D-16, -6.8D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.080895 1 P px 8 1.026122 1 P px + 13 -0.559360 1 P pz 10 -0.531015 1 P pz + 5 -0.255399 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.504356D-01 + MO Center= -1.4D-17, 6.4D-17, -1.4D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.063614 1 P pz 10 1.009716 1 P pz + 11 0.558226 1 P px 8 0.529938 1 P px + 7 -0.251315 1 P pz 12 -0.200260 1 P py + 9 -0.190112 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.504356D-01 + MO Center= 1.2D-16, 3.0D-15, 4.9D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.200464 1 P py 9 1.139632 1 P py + 6 -0.283651 1 P py 13 0.197070 1 P pz + 10 0.187084 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.954785D-01 + MO Center= -5.4D-16, -3.1D-15, 2.0D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834403 1 P s 3 1.530417 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.773051D-01 + MO Center= -3.5D-17, -4.7D-16, -2.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.242720 1 P dxy 18 -0.921963 1 P dyz + 16 0.676773 1 P dxz 14 0.199263 1 P dxx + 17 -0.184030 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.773051D-01 + MO Center= -6.0D-18, 1.7D-17, -2.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.942653 1 P dzz 14 -0.689477 1 P dxx + 15 0.315618 1 P dxy 17 -0.253176 1 P dyy + 18 0.209671 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 6.773051D-01 + MO Center= 2.9D-17, 3.7D-17, 8.3D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.918527 1 P dyy 14 -0.606818 1 P dxx + 15 0.505450 1 P dxy 19 -0.311709 1 P dzz + 16 0.253783 1 P dxz 18 0.248901 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.773051D-01 + MO Center= 3.3D-17, -1.8D-16, 1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.422595 1 P dyz 15 0.744454 1 P dxy + 14 0.340113 1 P dxx 17 -0.239585 1 P dyy + 16 0.235889 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 6.773051D-01 + MO Center= -4.8D-16, -2.3D-16, 4.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.556163 1 P dxz 15 -0.739149 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.199285D+00 + MO Center= 1.5D-18, 3.8D-17, 5.8D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.878520 1 P s 14 2.590567 1 P dxx + 17 2.590567 1 P dyy 19 2.590567 1 P dzz + 2 0.629016 1 P s 1 0.202923 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 8 9 11 + overlap 1.000 1.000 0.758 0.826 0.870 1.000 0.860 0.971 0.884 0.788 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 10 13 17 15 15 18 14 19 + overlap 0.928 0.719 1.000 0.809 0.719 0.675 0.772 0.740 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.26E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.57E-2 2.70E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.16 0.16 0.16 0.16 0.16 0.16 3.26E-2 0.0 0.0 0.0 +dft:xcrho 30 47 65 2.90E-2 3.17E-2 3.40E-2 3.19E-2 3.25E-2 3.29E-2 5.06E-4 0.0 0.0 0.0 +dft:tabcd 30 47 65 4.20E-2 4.40E-2 4.60E-2 4.27E-2 4.53E-2 4.66E-2 7.17E-4 0.0 0.0 0.0 +dft:ebf 30 47 65 2.00E-2 2.12E-2 2.30E-2 1.90E-2 1.97E-2 2.07E-2 3.19E-4 0.0 0.0 0.0 +dft:excf 30 47 65 2.90E-2 3.25E-2 3.80E-2 3.06E-2 3.16E-2 3.32E-2 5.11E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.75E-3 2.00E-3 7.30E-4 7.31E-4 7.34E-4 6.67E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.77E-5 3.93E-5 4.15E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.75E-4 9.77E-4 9.79E-4 9.79E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.50E-3 3.00E-3 3.40E-3 3.41E-3 3.41E-3 6.81E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.16 0.16 0.16 0.16 0.16 0.16 3.27E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.75E-3 2.00E-3 2.13E-3 2.20E-3 2.23E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.25E-3 6.00E-3 6.01E-3 6.02E-3 6.03E-3 6.03E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 +dft:total 1 1 1 0.20 0.21 0.21 0.21 0.21 0.21 0.21 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 6.28D-05s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F T 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 T T F F F 1.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBEOP Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + OP_PBE96 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 23.6 + Time prior to 1st pass: 23.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.0595293983 -3.41D+02 2.79D-02 4.81D-02 23.7 + 8.81D-03 3.05D-02 + d= 0,ls=0.0,diis 2 -341.0741543759 -1.46D-02 1.31D-02 7.45D-03 23.7 + 7.81D-03 3.70D-03 + d= 0,ls=0.0,diis 3 -341.0790739863 -4.92D-03 3.26D-03 1.04D-03 23.7 + 1.84D-03 6.28D-04 + d= 0,ls=0.0,diis 4 -341.0796745225 -6.01D-04 5.98D-05 2.05D-07 23.7 + 2.05D-05 2.44D-08 + d= 0,ls=0.0,diis 5 -341.0796746759 -1.53D-07 2.37D-06 7.39D-10 23.8 + 4.70D-06 1.28D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.079674675878 + One electron energy = -471.341026360342 + Coulomb energy = 153.241431837490 + Exchange-Corr. energy = -22.980080153026 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989239 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.639984D+01 + MO Center= -2.4D-18, 4.6D-18, -2.9D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996750 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.343152D+00 + MO Center= -4.6D-17, 9.0D-17, 1.1D-16, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041486 1 P s 1 0.297537 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.569076D+00 + MO Center= 2.9D-17, -7.6D-17, -4.4D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.982908 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.569076D+00 + MO Center= -5.5D-17, -1.7D-17, -2.3D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.905747 1 P px 7 0.404239 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.569076D+00 + MO Center= 5.8D-17, 2.0D-17, -1.0D-16, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.904638 1 P pz 5 -0.392255 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.291626D-01 + MO Center= -2.1D-16, 9.9D-17, 2.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.632243 1 P s 4 -0.427745 1 P s + 2 0.361498 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.184288D-01 + MO Center= 9.2D-17, 2.0D-17, 4.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.669361 1 P py 10 0.372145 1 P pz + 12 -0.302971 1 P py 6 -0.236323 1 P py + 13 -0.168443 1 P pz + + Vector 8 Occ=1.000000D+00 E=-2.184288D-01 + MO Center= 2.1D-16, -2.4D-16, 3.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.552946 1 P px 10 0.422137 1 P pz + 9 -0.348815 1 P py 11 -0.250278 1 P px + 5 -0.195221 1 P px 13 -0.191071 1 P pz + 12 0.157883 1 P py + + Vector 9 Occ=1.000000D+00 E=-2.184288D-01 + MO Center= 6.3D-18, 1.5D-16, -5.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.537521 1 P pz 8 0.529894 1 P px + 13 0.243297 1 P pz 11 -0.239844 1 P px + 7 0.189776 1 P pz 9 0.189484 1 P py + 5 -0.187083 1 P px + + Vector 10 Occ=0.000000D+00 E= 1.988457D-01 + MO Center= -2.6D-16, -1.4D-16, 1.6D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.235367 1 P px 8 1.103047 1 P px + 5 -0.270798 1 P px + + Vector 11 Occ=0.000000D+00 E= 1.988457D-01 + MO Center= 2.8D-17, 1.7D-15, -7.5D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.235776 1 P py 9 1.103412 1 P py + 6 -0.270888 1 P py + + Vector 12 Occ=0.000000D+00 E= 1.988457D-01 + MO Center= -6.5D-16, -3.6D-16, -1.5D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.240944 1 P pz 10 1.108026 1 P pz + 7 -0.272021 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.410552D-01 + MO Center= 5.9D-16, -1.2D-15, 1.5D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.842575 1 P s 3 1.518689 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.746858D-01 + MO Center= -3.1D-16, -1.8D-16, 8.5D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.880434 1 P dxx 17 -0.850409 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.746858D-01 + MO Center= 1.9D-17, -3.6D-17, -1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.999316 1 P dzz 17 -0.525238 1 P dyy + 14 -0.474078 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 5.746858D-01 + MO Center= 2.9D-16, 1.9D-16, -7.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.685933 1 P dxz 15 -0.340860 1 P dxy + 18 0.201120 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.746858D-01 + MO Center= 5.7D-16, 8.0D-16, 2.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.680012 1 P dxy 16 0.304698 1 P dxz + 18 0.290578 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 5.746858D-01 + MO Center= 6.3D-17, -4.0D-16, 1.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.695280 1 P dyz 16 -0.251451 1 P dxz + 15 -0.247212 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.134602D+00 + MO Center= -5.4D-17, -3.5D-17, -8.5D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.882223 1 P s 14 2.590540 1 P dxx + 17 2.590540 1 P dyy 19 2.590540 1 P dzz + 2 0.632298 1 P s 1 0.203894 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.638854D+01 + MO Center= -1.5D-19, 4.8D-19, 2.7D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996775 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.331491D+00 + MO Center= 7.9D-17, -1.8D-17, -1.2D-16, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041644 1 P s 1 0.297540 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.553263D+00 + MO Center= -4.0D-17, -2.6D-17, 9.0D-19, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.970414 1 P px 7 0.204699 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.553263D+00 + MO Center= -1.8D-18, 5.7D-17, 7.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.765298 1 P pz 6 0.599434 1 P py + 5 -0.214323 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.553263D+00 + MO Center= 2.6D-17, -7.9D-18, 3.0D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.790117 1 P py 7 -0.602788 1 P pz + + Vector 6 Occ=1.000000D+00 E=-4.418614D-01 + MO Center= 4.0D-17, -4.6D-17, 1.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.646372 1 P s 4 -0.468991 1 P s + 2 0.364369 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.420091D-01 + MO Center= -1.1D-17, 6.2D-17, -1.6D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.570392 1 P pz 9 -0.413498 1 P py + 13 -0.347939 1 P pz 12 0.252233 1 P py + 7 -0.206623 1 P pz + + Vector 8 Occ=0.000000D+00 E=-1.420091D-01 + MO Center= -1.3D-17, -1.9D-16, -5.6D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.512173 1 P py 8 -0.343505 1 P px + 10 0.343677 1 P pz 12 -0.312425 1 P py + 11 0.209538 1 P px 13 -0.209642 1 P pz + 6 -0.185533 1 P py + + Vector 9 Occ=0.000000D+00 E=-1.420091D-01 + MO Center= -4.1D-17, -3.4D-17, 3.6D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.615087 1 P px 11 -0.375203 1 P px + 9 0.255203 1 P py 10 0.234456 1 P pz + 5 -0.222814 1 P px 12 -0.155674 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.463965D-01 + MO Center= -3.6D-15, -1.8D-16, -5.5D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.210993 1 P px 8 1.150527 1 P px + 5 -0.286964 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.463965D-01 + MO Center= 3.0D-17, 1.6D-15, -4.4D-17, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.196286 1 P py 9 1.136554 1 P py + 6 -0.283479 1 P py 13 -0.225518 1 P pz + 10 -0.214258 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.463965D-01 + MO Center= 1.9D-16, 2.7D-17, -4.1D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.189852 1 P pz 10 1.130442 1 P pz + 7 -0.281954 1 P pz 12 0.225685 1 P py + 9 0.214416 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.887620D-01 + MO Center= 2.9D-15, -1.4D-15, 8.6D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.832501 1 P s 3 1.547869 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.742616D-01 + MO Center= 3.1D-16, -2.1D-16, 5.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.961526 1 P dzz 14 -0.678885 1 P dxx + 17 -0.282641 1 P dyy 15 0.260813 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 6.742616D-01 + MO Center= 2.7D-16, -7.3D-16, 1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.940168 1 P dyy 14 -0.731271 1 P dxx + 15 -0.211132 1 P dxy 19 -0.208897 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 6.742616D-01 + MO Center= 6.0D-17, -1.1D-16, 3.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.362769 1 P dxz 18 -1.027121 1 P dyz + 15 -0.209286 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 6.742616D-01 + MO Center= -1.2D-16, 3.3D-18, 6.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.425642 1 P dxy 16 0.718987 1 P dxz + 18 0.621747 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 6.742616D-01 + MO Center= 1.4D-16, -1.3D-16, -3.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.244388 1 P dyz 15 -0.900636 1 P dxy + 16 0.776978 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.183687D+00 + MO Center= 5.0D-17, -6.4D-17, 1.9D-17, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.873078 1 P s 14 2.590890 1 P dxx + 17 2.590890 1 P dyy 19 2.590890 1 P dzz + 2 0.629532 1 P s 1 0.203039 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 7 7 10 + overlap 1.000 1.000 0.722 0.978 0.703 1.000 0.769 0.653 0.743 0.982 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 14 16 17 18 19 + overlap 0.982 0.975 1.000 0.960 0.953 0.723 0.930 0.710 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.26E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.40E-2 2.60E-2 2.65E-2 2.65E-2 2.65E-2 2.65E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.90E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 3.10E-2 3.42E-2 3.70E-2 3.18E-2 3.24E-2 3.32E-2 6.03E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 4.30E-2 4.45E-2 4.60E-2 4.46E-2 4.57E-2 4.76E-2 8.66E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.70E-2 1.77E-2 1.90E-2 1.92E-2 1.97E-2 2.03E-2 3.70E-4 0.0 0.0 0.0 +dft:excf 40 47 55 1.10E-2 1.30E-2 1.60E-2 1.29E-2 1.34E-2 1.38E-2 2.50E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 7.50E-4 1.00E-3 7.29E-4 7.30E-4 7.32E-4 6.65E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.74E-5 3.89E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 9.78E-4 9.80E-4 9.82E-4 9.82E-5 0.0 0.0 0.0 +dft:diis 5 5 5 1.00E-3 1.50E-3 2.00E-3 3.39E-3 3.39E-3 3.39E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.14 0.14 0.15 0.15 0.15 0.15 2.91E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 2.15E-3 2.22E-3 2.25E-3 2.96E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.50E-3 6.00E-3 5.82E-3 5.84E-3 5.85E-3 5.85E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.18 0.18 0.18 0.19 0.19 0.19 0.19 0.0 0.0 0.0 +dft:total 1 1 1 0.18 0.19 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 9.42D-05s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F T 0.000000 0.000000 + 26 F F T T F 0.000000 0.720000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 T T F F F 1.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PW6B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + PW6B95 GGA Exchange Functional 0.720 + PW6B95 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 23.8 + Time prior to 1st pass: 23.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.4848231923 -3.41D+02 2.50D-02 3.37D-02 23.9 + 7.49D-03 1.16D-02 + d= 0,ls=0.0,diis 2 -341.5039247376 -1.91D-02 6.46D-03 2.95D-03 23.9 + 5.89D-03 2.91D-03 + d= 0,ls=0.0,diis 3 -341.5061819718 -2.26D-03 9.76D-04 8.61D-05 24.0 + 2.52D-04 4.58D-05 + d= 0,ls=0.0,diis 4 -341.5062264002 -4.44D-05 6.94D-05 1.58D-07 24.0 + 1.71D-04 1.16D-06 + d= 0,ls=0.0,diis 5 -341.5062272455 -8.45D-07 3.91D-06 7.01D-10 24.0 + 8.99D-06 2.97D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.506227245533 + One electron energy = -471.551134955912 + Coulomb energy = 153.477744611851 + Exchange-Corr. energy = -23.432836901472 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989993 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.747933D+01 + MO Center= -3.5D-19, 4.1D-18, -1.2D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996928 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.684475D+00 + MO Center= 8.5D-18, 6.5D-17, -7.5D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044878 1 P s 1 0.298413 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.825558D+00 + MO Center= -2.3D-17, -2.8D-17, 2.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.734214 1 P px 6 0.547155 1 P py + 7 0.393247 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.825558D+00 + MO Center= 3.5D-17, -1.2D-16, 7.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.718891 1 P py 7 -0.666597 1 P pz + 5 -0.178705 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.825558D+00 + MO Center= 1.4D-17, -7.5D-18, 3.0D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.649682 1 P px 7 -0.627771 1 P pz + 6 -0.420605 1 P py + + Vector 6 Occ=1.000000D+00 E=-6.185674D-01 + MO Center= -1.1D-16, -1.1D-16, -3.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.610543 1 P s 4 -0.432789 1 P s + 2 0.355087 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.740368D-01 + MO Center= -6.3D-17, 2.1D-16, -2.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.749101 1 P px 11 -0.322840 1 P px + 5 -0.260209 1 P px 10 -0.247594 1 P pz + + Vector 8 Occ=1.000000D+00 E=-2.740368D-01 + MO Center= -7.9D-18, -2.9D-16, -6.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.783551 1 P py 12 -0.337687 1 P py + 6 -0.272176 1 P py + + Vector 9 Occ=1.000000D+00 E=-2.740368D-01 + MO Center= 1.6D-16, 6.0D-18, 4.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.744574 1 P pz 13 -0.320889 1 P pz + 7 -0.258637 1 P pz 8 0.244429 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.342711D-01 + MO Center= 2.4D-15, 2.2D-17, 4.4D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.231633 1 P px 8 1.089177 1 P px + 5 -0.264079 1 P px 13 0.172365 1 P pz + 10 0.152429 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.342711D-01 + MO Center= -5.1D-16, 6.4D-15, 5.7D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.236180 1 P py 9 1.093198 1 P py + 6 -0.265054 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.342711D-01 + MO Center= -4.6D-17, 4.6D-17, -5.9D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.227464 1 P pz 10 1.085490 1 P pz + 7 -0.263185 1 P pz 11 -0.163721 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.774812D-01 + MO Center= -2.2D-15, -6.7D-15, -2.3D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.841438 1 P s 3 1.496997 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.253225D-01 + MO Center= 1.4D-16, -9.6D-17, 6.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.974110 1 P dyy 14 -0.653309 1 P dxx + 19 -0.320801 1 P dzz 16 -0.200406 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 6.253225D-01 + MO Center= -1.1D-16, 4.9D-17, -1.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.938879 1 P dzz 14 -0.750071 1 P dxx + 15 0.198879 1 P dxy 17 -0.188807 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 6.253225D-01 + MO Center= 4.4D-16, 5.1D-16, 7.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.674472 1 P dxy 16 0.376827 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 6.253225D-01 + MO Center= 4.8D-16, 2.2D-16, -4.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.647945 1 P dxz 15 -0.357793 1 P dxy + 18 0.351374 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 6.253225D-01 + MO Center= 2.8D-17, -1.8D-16, -1.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.693175 1 P dyz 16 -0.319530 1 P dxz + 15 0.162102 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.212730D+00 + MO Center= 1.3D-17, -8.0D-18, -1.3D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.889919 1 P s 14 2.589913 1 P dxx + 17 2.589913 1 P dyy 19 2.589913 1 P dzz + 2 0.630719 1 P s 1 0.203306 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.746520D+01 + MO Center= -4.6D-18, -1.2D-18, 1.8D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996968 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.671675D+00 + MO Center= -3.0D-17, -1.7D-18, -8.6D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044865 1 P s 1 0.298306 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.804319D+00 + MO Center= 8.3D-18, 5.1D-17, -3.0D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.858576 1 P px 6 -0.403308 1 P py + 7 -0.305178 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.804319D+00 + MO Center= -1.0D-17, -5.5D-17, 1.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.772093 1 P pz 6 -0.629573 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.804319D+00 + MO Center= 2.8D-18, 2.2D-17, 3.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.658729 1 P py 7 0.551074 1 P pz + 5 0.505309 1 P px + + Vector 6 Occ=1.000000D+00 E=-4.903419D-01 + MO Center= -7.5D-17, 1.4D-16, 1.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.631366 1 P s 4 -0.471196 1 P s + 2 0.358713 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.022849D-01 + MO Center= -8.1D-17, 3.5D-17, -2.3D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.607068 1 P px 11 -0.468255 1 P px + 5 -0.224760 1 P px 9 -0.210466 1 P py + 12 0.162341 1 P py + + Vector 8 Occ=0.000000D+00 E=-1.022849D-01 + MO Center= -6.8D-17, -1.5D-16, 1.6D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.589935 1 P py 12 -0.455040 1 P py + 6 -0.218416 1 P py 8 0.207351 1 P px + 11 -0.159938 1 P px + + Vector 9 Occ=0.000000D+00 E=-1.022849D-01 + MO Center= 7.9D-17, 2.5D-16, -4.2D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.625207 1 P pz 13 -0.482246 1 P pz + 7 -0.231475 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.812069D-01 + MO Center= 6.1D-15, 3.0D-16, -4.9D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.189056 1 P px 11 1.188441 1 P px + 5 -0.299025 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.812069D-01 + MO Center= -1.3D-16, 7.5D-16, 3.8D-17, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.190678 1 P py 12 1.190061 1 P py + 6 -0.299433 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.812069D-01 + MO Center= -3.5D-17, -1.2D-17, -1.3D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.188525 1 P pz 13 1.187910 1 P pz + 7 -0.298891 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.205562D-01 + MO Center= -5.7D-15, -6.9D-16, 1.9D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.832004 1 P s 3 1.512192 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.398998D-01 + MO Center= -1.1D-16, -2.1D-16, -8.0D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965753 1 P dyy 14 -0.692439 1 P dxx + 19 -0.273314 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 7.398998D-01 + MO Center= 7.8D-17, 4.6D-17, 1.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.961445 1 P dzz 14 -0.718703 1 P dxx + 17 -0.242741 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 7.398998D-01 + MO Center= -2.2D-16, 4.6D-17, 3.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.538826 1 P dxy 16 0.745644 1 P dxz + 18 0.263399 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.398998D-01 + MO Center= -2.1D-17, 9.0D-17, 2.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.603967 1 P dyz 16 -0.645434 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 7.398998D-01 + MO Center= -1.3D-16, -1.2D-16, -2.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.421227 1 P dxz 15 -0.785159 1 P dxy + 18 0.594359 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.279403D+00 + MO Center= 2.7D-18, 1.7D-17, -3.8D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.883859 1 P s 14 2.590073 1 P dxx + 17 2.590073 1 P dyy 19 2.590073 1 P dzz + 2 0.628035 1 P s 1 0.202610 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 0.955 0.970 0.925 1.000 0.878 0.911 0.955 0.970 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 18 17 19 + overlap 0.980 0.959 1.000 0.983 0.993 0.948 0.938 0.974 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.26E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.52E-2 2.60E-2 2.63E-2 2.63E-2 2.63E-2 2.63E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.22 0.22 0.23 0.23 0.23 0.23 4.54E-2 0.0 0.0 0.0 +dft:xcrho 40 47 60 7.40E-2 7.87E-2 8.50E-2 7.75E-2 7.98E-2 8.20E-2 1.37E-3 0.0 0.0 0.0 +dft:tabcd 40 47 60 4.90E-2 5.05E-2 5.20E-2 4.84E-2 5.02E-2 5.22E-2 8.70E-4 0.0 0.0 0.0 +dft:ebf 40 47 60 1.90E-2 2.02E-2 2.20E-2 1.95E-2 1.98E-2 2.04E-2 3.40E-4 0.0 0.0 0.0 +dft:excf 40 47 60 3.70E-2 4.00E-2 4.30E-2 3.96E-2 4.12E-2 4.24E-2 7.07E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 9.99E-4 1.00E-3 7.32E-4 7.34E-4 7.36E-4 6.69E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.65E-5 3.82E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 9.84E-4 9.86E-4 9.89E-4 9.89E-5 0.0 0.0 0.0 +dft:diis 5 5 5 0.0 1.25E-3 2.00E-3 3.39E-3 3.40E-3 3.40E-3 6.79E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.22 0.22 0.23 0.23 0.23 0.23 4.55E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 1.50E-3 2.00E-3 2.15E-3 2.22E-3 2.24E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.00E-3 6.00E-3 5.86E-3 5.88E-3 5.89E-3 5.89E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.26 0.27 0.27 0.28 0.28 0.28 0.28 0.0 0.0 0.0 +dft:total 1 1 1 0.27 0.28 0.28 0.29 0.29 0.29 0.29 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 6.28D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.460000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F T 0.000000 0.000000 + 27 F F T T F 0.000000 0.540000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 T T F F F 1.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PWB6K Method XC Functional + Hartree-Fock (Exact) Exchange 0.460 + PWB6K GGA Exchange Functional 0.540 + PWB6K Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 24.1 + Time prior to 1st pass: 24.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.3922631874 -3.41D+02 2.24D-02 2.94D-02 24.1 + 6.30D-03 6.48D-03 + d= 0,ls=0.0,diis 2 -341.4119087279 -1.96D-02 3.86D-03 1.40D-03 24.2 + 4.89D-03 2.25D-03 + d= 0,ls=0.0,diis 3 -341.4130904543 -1.18D-03 7.05D-04 3.35D-05 24.2 + 5.24D-04 2.46D-05 + d= 0,ls=0.0,diis 4 -341.4131276380 -3.72D-05 1.27D-04 4.45D-07 24.3 + 2.60D-04 2.40D-06 + d= 0,ls=0.0,diis 5 -341.4131296887 -2.05D-06 1.07D-05 6.00D-09 24.3 + 1.17D-05 4.41D-09 + d= 0,ls=0.0,diis 6 -341.4131296939 -5.27D-09 4.73D-07 1.21D-11 24.4 + 1.77D-07 1.77D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.413129693948 + One electron energy = -471.569294353929 + Coulomb energy = 153.501569290630 + Exchange-Corr. energy = -23.345404630649 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990049 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.810528D+01 + MO Center= -1.6D-18, 2.0D-18, -1.2D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996930 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.900071D+00 + MO Center= 1.7D-17, 1.2D-16, 3.8D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046500 1 P s 1 0.299045 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.982254D+00 + MO Center= -3.0D-17, -3.6D-17, 3.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.777009 1 P px 6 0.563709 1 P py + 7 -0.269669 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.982254D+00 + MO Center= 2.4D-17, 3.7D-17, 4.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.711233 1 P pz 5 0.554970 1 P px + 6 -0.424722 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.982254D+00 + MO Center= 7.9D-18, -4.9D-17, -8.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.704327 1 P py 7 0.644716 1 P pz + 5 -0.287223 1 P px + + Vector 6 Occ=1.000000D+00 E=-6.759182D-01 + MO Center= -1.0D-17, -9.7D-17, -8.0D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.597718 1 P s 4 -0.438345 1 P s + 2 0.352233 1 P s + + Vector 7 Occ=1.000000D+00 E=-3.066437D-01 + MO Center= 4.3D-16, 3.5D-16, -2.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.561656 1 P py 8 0.539790 1 P px + 12 -0.241240 1 P py 11 -0.231848 1 P px + 6 -0.194216 1 P py 5 -0.186655 1 P px + + Vector 8 Occ=1.000000D+00 E=-3.066437D-01 + MO Center= -3.4D-16, 2.6D-16, -1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.571199 1 P px 9 -0.496593 1 P py + 11 -0.245339 1 P px 10 0.225699 1 P pz + 12 0.213295 1 P py 5 -0.197516 1 P px + 6 0.171718 1 P py + + Vector 9 Occ=1.000000D+00 E=-3.066437D-01 + MO Center= 1.1D-16, 2.2D-17, 2.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.745580 1 P pz 13 -0.320238 1 P pz + 7 -0.257816 1 P pz 9 0.248497 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.599342D-01 + MO Center= 8.7D-16, -3.1D-17, 2.8D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.198646 1 P px 8 1.059318 1 P px + 12 0.295924 1 P py 9 0.261527 1 P py + 5 -0.255870 1 P px 13 -0.167929 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.599342D-01 + MO Center= 9.4D-16, -4.9D-15, -1.8D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.148178 1 P py 9 1.014717 1 P py + 13 0.429350 1 P pz 10 0.379443 1 P pz + 6 -0.245097 1 P py 11 -0.223313 1 P px + 8 -0.197356 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.599342D-01 + MO Center= -3.6D-16, 6.3D-16, -2.4D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.157576 1 P pz 10 1.023022 1 P pz + 12 -0.382935 1 P py 9 -0.338423 1 P py + 11 0.256715 1 P px 7 -0.247103 1 P pz + 8 0.226875 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.081054D-01 + MO Center= -1.5D-15, 4.2D-15, 4.0D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.840139 1 P s 3 1.483651 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.734859D-01 + MO Center= 1.1D-16, 1.0D-16, 9.3D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.888146 1 P dxx 17 -0.830899 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.734859D-01 + MO Center= -1.6D-16, 3.3D-17, 4.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.981813 1 P dzz 17 -0.543898 1 P dyy + 14 -0.437915 1 P dxx 16 0.250210 1 P dxz + 15 -0.151630 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 6.734859D-01 + MO Center= 1.2D-16, -1.4D-16, -1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.332881 1 P dxy 16 1.098386 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 6.734859D-01 + MO Center= 4.0D-16, 4.9D-16, -8.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.272610 1 P dxz 15 -1.076920 1 P dxy + 18 -0.348910 1 P dyz 19 -0.178296 1 P dzz + + Vector 18 Occ=0.000000D+00 E= 6.734859D-01 + MO Center= 2.5D-17, 2.9D-16, -2.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.685923 1 P dyz 16 0.332251 1 P dxz + 15 -0.154877 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.297950D+00 + MO Center= 3.7D-17, -4.8D-17, -2.6D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.894495 1 P s 14 2.589485 1 P dxx + 17 2.589485 1 P dyy 19 2.589485 1 P dzz + 2 0.629781 1 P s 1 0.203088 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.808919D+01 + MO Center= 1.7D-19, 6.3D-19, 2.3D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996980 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.885292D+00 + MO Center= 1.3D-17, -4.0D-17, -9.5D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046467 1 P s 1 0.298897 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.956527D+00 + MO Center= -3.7D-18, -3.8D-19, 3.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.919831 1 P py 7 -0.342163 1 P pz + 5 0.174628 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.956527D+00 + MO Center= -2.6D-17, 2.7D-17, 1.0D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.664847 1 P pz 5 0.644222 1 P px + 6 -0.369617 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.956527D+00 + MO Center= 4.8D-17, -1.9D-17, -1.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.740367 1 P px 7 0.659214 1 P pz + + Vector 6 Occ=1.000000D+00 E=-5.188693D-01 + MO Center= -4.1D-17, -7.8D-17, 2.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.617573 1 P s 4 -0.476014 1 P s + 2 0.355420 1 P s + + Vector 7 Occ=0.000000D+00 E=-7.385664D-02 + MO Center= 7.4D-18, 2.2D-18, 1.2D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.437832 1 P px 9 0.413468 1 P py + 11 -0.387437 1 P px 12 -0.365878 1 P py + 5 -0.164956 1 P px 6 -0.155776 1 P py + + Vector 8 Occ=0.000000D+00 E=-7.385664D-02 + MO Center= -2.3D-17, 5.6D-18, -1.1D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.438199 1 P py 8 0.414910 1 P px + 12 0.387762 1 P py 11 -0.367154 1 P px + 6 0.165094 1 P py 5 -0.156319 1 P px + + Vector 9 Occ=0.000000D+00 E=-7.385664D-02 + MO Center= -1.4D-17, 4.4D-17, -4.0D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.602091 1 P pz 13 -0.532790 1 P pz + 7 -0.226841 1 P pz + + Vector 10 Occ=0.000000D+00 E= 3.142249D-01 + MO Center= 3.1D-15, -1.0D-15, 8.6D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.098690 1 P px 11 1.064680 1 P px + 10 0.378778 1 P pz 13 0.367053 1 P pz + 9 -0.348523 1 P py 12 -0.337734 1 P py + 5 -0.277927 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.142249D-01 + MO Center= -2.6D-16, -1.1D-15, -8.9D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.161685 1 P py 12 1.125725 1 P py + 8 0.318176 1 P px 11 0.308327 1 P px + 6 -0.293862 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.142249D-01 + MO Center= -1.7D-15, -1.8D-16, 4.9D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.143362 1 P pz 13 1.107969 1 P pz + 8 -0.404605 1 P px 11 -0.392080 1 P px + 7 -0.289227 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.488754D-01 + MO Center= -1.2D-15, 2.4D-15, -5.5D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.830770 1 P s 3 1.490241 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.916874D-01 + MO Center= 8.2D-17, -1.1D-16, -1.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.975607 1 P dzz 17 -0.651849 1 P dyy + 14 -0.323758 1 P dxx 15 0.179584 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 7.916874D-01 + MO Center= 2.2D-16, 1.3D-16, -4.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.943883 1 P dxx 17 -0.755200 1 P dyy + 19 -0.188683 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 7.916874D-01 + MO Center= 2.1D-16, 3.1D-16, -7.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.232036 1 P dxy 18 -1.122336 1 P dyz + 16 -0.439479 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 7.916874D-01 + MO Center= 2.1D-17, -1.3D-16, -1.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.460472 1 P dxz 18 -0.885523 1 P dyz + 15 -0.287360 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.916874D-01 + MO Center= 3.2D-16, 2.4D-16, 1.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.168272 1 P dxy 18 0.973893 1 P dyz + 16 0.820385 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.358344D+00 + MO Center= 2.9D-17, -2.0D-17, 1.9D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.890820 1 P s 14 2.589485 1 P dxx + 17 2.589485 1 P dyy 19 2.589485 1 P dzz + 2 0.627502 1 P s 1 0.202581 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 8 9 10 + overlap 1.000 1.000 0.751 0.840 0.879 1.000 0.959 0.936 0.914 0.751 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 14 18 17 16 19 + overlap 0.865 0.805 1.000 0.985 0.963 0.791 0.826 0.747 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.69E-4 2.71E-4 2.73E-4 4.55E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.50E-2 2.70E-2 2.65E-2 2.65E-2 2.65E-2 2.65E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.26 0.26 0.27 0.27 0.27 0.27 4.52E-2 0.0 0.0 0.0 +dft:xcrho 36 57 84 9.10E-2 9.30E-2 9.60E-2 9.49E-2 9.58E-2 9.69E-2 1.15E-3 0.0 0.0 0.0 +dft:tabcd 36 57 84 5.70E-2 6.00E-2 6.30E-2 5.68E-2 5.97E-2 6.20E-2 7.39E-4 0.0 0.0 0.0 +dft:ebf 36 57 84 2.00E-2 2.52E-2 2.80E-2 2.31E-2 2.39E-2 2.48E-2 2.96E-4 0.0 0.0 0.0 +dft:excf 36 57 84 4.40E-2 4.87E-2 5.40E-2 4.76E-2 4.95E-2 5.20E-2 6.19E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.44E-4 8.46E-4 8.49E-4 6.53E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.71E-5 5.10E-5 8.50E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.75E-3 3.00E-3 1.20E-3 1.21E-3 1.21E-3 1.01E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 4.08E-3 4.08E-3 4.08E-3 6.80E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.26 0.27 0.27 0.27 0.27 0.27 4.53E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.75E-3 4.00E-3 2.57E-3 2.65E-3 2.68E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.50E-3 5.00E-3 5.92E-3 5.94E-3 5.94E-3 5.94E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.30 0.30 0.31 0.31 0.31 0.31 0.31 0.0 0.0 0.0 +dft:total 1 1 1 0.31 0.31 0.31 0.32 0.32 0.32 0.32 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 3.78D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.614413 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F T 0.000000 0.000000 + 32 F F T T F 0.000000 0.385587 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 T T F F F 1.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + dlDF Method XC Functional + Hartree-Fock (Exact) Exchange 0.614 + dlDF Exchange Functional 0.386 + dlDF Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 24.4 + Time prior to 1st pass: 24.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -342.1136803107 -3.42D+02 2.25D-02 3.12D-02 24.5 + 9.22D-03 1.09D-02 + d= 0,ls=0.0,diis 2 -342.1388813409 -2.52D-02 2.60D-03 8.16D-04 24.5 + 5.71D-03 2.33D-03 + d= 0,ls=0.0,diis 3 -342.1398543496 -9.73D-04 9.69D-04 5.68D-05 24.5 + 5.19D-04 1.87D-05 + d= 0,ls=0.0,diis 4 -342.1398980440 -4.37D-05 6.39D-05 2.16D-07 24.6 + 1.90D-04 1.75D-06 + d= 0,ls=0.0,diis 5 -342.1398987536 -7.10D-07 3.44D-06 8.12D-10 24.6 + 2.21D-06 2.94D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -342.139898753591 + One electron energy = -471.677116720215 + Coulomb energy = 153.625868678918 + Exchange-Corr. energy = -24.088650712295 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999991016 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.858912D+01 + MO Center= -1.5D-18, 3.5D-18, -2.6D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997040 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.060243D+00 + MO Center= -5.2D-17, -4.9D-18, 1.6D-16, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.048529 1 P s 1 0.299542 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.104688D+00 + MO Center= 2.5D-17, -4.4D-17, 2.0D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.879602 1 P px 6 -0.400273 1 P py + 7 0.248610 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.104688D+00 + MO Center= -3.8D-19, -4.3D-17, -8.0D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.716302 1 P py 7 0.681821 1 P pz + + Vector 5 Occ=1.000000D+00 E=-5.104688D+00 + MO Center= 4.3D-17, 2.2D-17, -3.7D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.684863 1 P pz 6 -0.567818 1 P py + 5 -0.451962 1 P px + + Vector 6 Occ=1.000000D+00 E=-7.253425D-01 + MO Center= -2.8D-17, -1.0D-17, -3.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.593382 1 P s 4 -0.430614 1 P s + 2 0.349560 1 P s + + Vector 7 Occ=1.000000D+00 E=-3.362928D-01 + MO Center= 2.1D-16, -1.6D-16, 1.3D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.616145 1 P py 10 -0.494105 1 P pz + 12 -0.247911 1 P py 6 -0.210766 1 P py + 13 0.198807 1 P pz 7 0.169020 1 P pz + + Vector 8 Occ=1.000000D+00 E=-3.362928D-01 + MO Center= -6.6D-18, -2.2D-17, -2.4D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.768312 1 P px 11 -0.309136 1 P px + 5 -0.262819 1 P px 10 -0.235997 1 P pz + + Vector 9 Occ=1.000000D+00 E=-3.362928D-01 + MO Center= 2.8D-16, 2.6D-16, 3.3D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.588366 1 P pz 9 0.516104 1 P py + 13 -0.236734 1 P pz 12 -0.207659 1 P py + 7 -0.201264 1 P pz 8 0.182951 1 P px + 6 -0.176545 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.799906D-01 + MO Center= -1.5D-16, -1.7D-16, 6.8D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.906698 1 P py 11 0.854538 1 P px + 9 0.791280 1 P py 8 0.745760 1 P px + 6 -0.189469 1 P py 5 -0.178570 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.799906D-01 + MO Center= 4.9D-16, -4.0D-16, 9.4D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.858901 1 P px 12 -0.846954 1 P py + 8 0.749567 1 P px 9 -0.739142 1 P py + 13 0.328605 1 P pz 10 0.286775 1 P pz + 5 -0.179481 1 P px 6 0.176985 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.799906D-01 + MO Center= -8.6D-17, -1.7D-17, -1.3D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.201814 1 P pz 10 1.048830 1 P pz + 11 -0.308345 1 P px 8 -0.269094 1 P px + 7 -0.251139 1 P pz 12 0.153590 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.293112D-01 + MO Center= -4.9D-16, 5.4D-16, -1.1D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.841970 1 P s 3 1.460459 1 P s + 14 -0.150720 1 P dxx 17 -0.150720 1 P dyy + 19 -0.150720 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 7.017967D-01 + MO Center= 6.6D-17, 2.1D-16, -1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.997718 1 P dyy 19 -0.552736 1 P dzz + 14 -0.444982 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 7.017967D-01 + MO Center= -5.6D-17, 2.0D-17, 3.0D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.893903 1 P dxx 19 -0.830710 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 7.017967D-01 + MO Center= 6.1D-17, 1.6D-16, -1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.441763 1 P dyz 16 0.922535 1 P dxz + 15 -0.247770 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 7.017967D-01 + MO Center= 3.5D-16, -2.3D-16, -4.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.378151 1 P dxz 18 -0.754117 1 P dyz + 15 0.727165 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.017967D-01 + MO Center= 2.8D-16, 3.5D-16, -2.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.549832 1 P dxy 18 0.588728 1 P dyz + 16 -0.497720 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.357312D+00 + MO Center= -1.8D-17, 1.2D-17, 4.2D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.900531 1 P s 14 2.588857 1 P dxx + 17 2.588857 1 P dyy 19 2.588857 1 P dzz + 2 0.628262 1 P s 1 0.202654 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.857255D+01 + MO Center= 2.9D-19, 8.5D-19, 2.3D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997105 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.050100D+00 + MO Center= 8.3D-18, -2.3D-17, -6.0D-17, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047132 1 P s 1 0.298891 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.082122D+00 + MO Center= -2.7D-18, 2.5D-17, -2.0D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.797169 1 P px 6 0.474166 1 P py + 7 -0.365354 1 P pz + + Vector 4 Occ=1.000000D+00 E=-5.082122D+00 + MO Center= 2.5D-17, -4.3D-17, 3.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.926444 1 P pz 5 0.338292 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.082122D+00 + MO Center= -3.6D-18, 4.4D-17, 8.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.864816 1 P py 5 -0.493838 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.492247D-01 + MO Center= -1.7D-16, -6.4D-17, 2.3D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.624159 1 P s 4 -0.534771 1 P s + 2 0.358175 1 P s + + Vector 7 Occ=0.000000D+00 E=-8.734989D-02 + MO Center= 8.8D-17, 4.1D-17, 5.0D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.667181 1 P py 9 -0.451182 1 P py + 6 0.187665 1 P py + + Vector 8 Occ=0.000000D+00 E=-8.734989D-02 + MO Center= 2.9D-16, 1.5D-17, -7.0D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.651519 1 P px 8 -0.440590 1 P px + 5 0.183259 1 P px + + Vector 9 Occ=0.000000D+00 E=-8.734989D-02 + MO Center= -2.5D-17, -2.1D-17, -1.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.655093 1 P pz 10 -0.443007 1 P pz + 7 0.184265 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.779240D-01 + MO Center= -2.0D-15, 1.5D-15, 5.2D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.814344 1 P s 3 1.451506 1 P s + 14 -0.170053 1 P dxx 17 -0.170053 1 P dyy + 19 -0.170053 1 P dzz + + Vector 11 Occ=0.000000D+00 E= 2.975713D-01 + MO Center= 2.4D-15, 2.9D-17, -2.3D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.270827 1 P px 11 1.098042 1 P px + 5 -0.330298 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.975713D-01 + MO Center= -3.1D-16, 2.0D-16, -2.4D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.206376 1 P py 12 1.042353 1 P py + 10 -0.418316 1 P pz 13 -0.361441 1 P pz + 6 -0.313547 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.975713D-01 + MO Center= -5.3D-16, -1.7D-15, -4.7D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.200471 1 P pz 13 1.037252 1 P pz + 9 0.417046 1 P py 12 0.360344 1 P py + 7 -0.312012 1 P pz + + Vector 14 Occ=0.000000D+00 E= 8.220664D-01 + MO Center= 2.5D-16, 1.2D-16, -1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.883817 1 P dxx 16 0.612498 1 P dxz + 18 0.460114 1 P dyz 17 -0.443507 1 P dyy + 19 -0.440310 1 P dzz 15 0.264073 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 8.220664D-01 + MO Center= 1.4D-16, -9.8D-17, 1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.828215 1 P dzz 18 0.721231 1 P dyz + 17 -0.574656 1 P dyy 15 0.433887 1 P dxy + 16 0.361450 1 P dxz 14 -0.253559 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 8.220664D-01 + MO Center= -1.0D-17, 2.9D-16, 2.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.022125 1 P dyz 17 0.681639 1 P dyy + 16 0.666670 1 P dxz 14 -0.363914 1 P dxx + 15 0.338798 1 P dxy 19 -0.317725 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 8.220664D-01 + MO Center= 3.7D-16, -3.6D-17, 4.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.323498 1 P dxz 15 -0.952417 1 P dxy + 18 -0.522627 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 8.220664D-01 + MO Center= 1.1D-16, -7.7D-17, -8.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.311536 1 P dxy 18 -0.974803 1 P dyz + 16 0.545989 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.361265D+00 + MO Center= 7.8D-18, -1.6D-17, 2.2D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.899755 1 P s 14 2.587795 1 P dxx + 17 2.587795 1 P dyy 19 2.587795 1 P dzz + 2 0.624401 1 P s 1 0.202292 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 12 + overlap 1.000 1.000 0.773 0.785 0.884 0.998 0.756 0.949 0.752 0.626 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 13 10 16 14 16 18 17 19 + overlap 0.699 0.881 0.998 0.692 0.797 0.656 0.811 0.819 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7536 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.24E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.55E-2 2.70E-2 2.65E-2 2.65E-2 2.65E-2 2.65E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.21 0.22 0.22 0.22 0.22 0.22 4.42E-2 0.0 0.0 0.0 +dft:xcrho 30 47 60 7.70E-2 7.80E-2 7.90E-2 7.74E-2 7.98E-2 8.20E-2 1.37E-3 0.0 0.0 0.0 +dft:tabcd 30 47 60 4.80E-2 4.92E-2 5.10E-2 4.94E-2 4.99E-2 5.02E-2 8.37E-4 0.0 0.0 0.0 +dft:ebf 30 47 60 1.90E-2 2.07E-2 2.20E-2 1.95E-2 1.99E-2 2.02E-2 3.36E-4 0.0 0.0 0.0 +dft:excf 30 47 60 3.30E-2 3.77E-2 4.10E-2 3.48E-2 3.61E-2 3.77E-2 6.29E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 7.50E-4 1.00E-3 7.27E-4 7.29E-4 7.31E-4 6.65E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 4.03E-5 4.29E-5 8.58E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 9.88E-4 9.90E-4 9.90E-4 9.90E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 3.00E-3 4.00E-3 3.40E-3 3.40E-3 3.40E-3 6.81E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.21 0.22 0.22 0.22 0.22 0.22 4.43E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.25E-3 4.00E-3 2.15E-3 2.22E-3 2.25E-3 2.96E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.75E-3 6.00E-3 5.95E-3 5.97E-3 5.98E-3 5.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.25 0.25 0.26 0.26 0.26 0.26 0.26 0.0 0.0 0.0 +dft:total 1 1 1 0.26 0.26 0.26 0.27 0.27 0.27 0.27 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F T 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 T T F F F 1.000000 0.000000 + 25 F F F T F 0.000000 1.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Filatov Thiel 1997 Method XC Functional + Slater Exchange Functional 1.000 local + Filatov Thiel 1997 Method X Functional 1.000 non-local + Filatov Thiel 1997 Method C Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 24.7 + Time prior to 1st pass: 24.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1614851731 -3.41D+02 3.08D-02 4.41D-02 24.7 + 4.53D-03 1.25D-02 + d= 0,ls=0.0,diis 2 -341.1823236171 -2.08D-02 1.06D-02 5.34D-03 24.7 + 7.05D-03 4.29D-03 + d= 0,ls=0.0,diis 3 -341.1867323596 -4.41D-03 2.23D-03 4.65D-04 24.8 + 1.57D-03 7.04D-04 + d= 0,ls=0.0,diis 4 -341.1870271830 -2.95D-04 3.53D-04 1.90D-06 24.8 + 6.93D-04 1.95D-05 + d= 0,ls=0.0,diis 5 -341.1870466586 -1.95D-05 1.63D-05 8.06D-08 24.8 + 9.13D-05 8.48D-07 + d= 0,ls=0.0,diis 6 -341.1870469844 -3.26D-07 2.14D-06 4.58D-10 24.9 + 6.21D-06 5.72D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.187046984413 + One electron energy = -471.488289353301 + Coulomb energy = 153.409956964749 + Exchange-Corr. energy = -23.108714595861 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990906 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.641920D+01 + MO Center= -8.3D-17, 2.8D-17, -5.5D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996950 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.346972D+00 + MO Center= -2.0D-13, 1.3D-13, -2.0D-13, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043419 1 P s 1 0.297764 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.548992D+00 + MO Center= -1.2D-14, -1.5D-13, 1.2D-13, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.783900 1 P py 7 -0.611560 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.548992D+00 + MO Center= 1.8D-13, 5.3D-14, 7.9D-14, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.883366 1 P px 7 0.381161 1 P pz + 6 0.253743 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.548992D+00 + MO Center= 1.1D-14, -1.8D-14, -2.1D-14, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.686086 1 P pz 6 0.557780 1 P py + 5 -0.456257 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.399350D-01 + MO Center= -3.1D-13, -1.6D-13, 5.8D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.594437 1 P s 4 -0.413107 1 P s + 2 0.355047 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.241405D-01 + MO Center= 1.5D-12, -2.0D-12, -2.3D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.560745 1 P pz 9 0.458218 1 P py + 8 -0.345235 1 P px 13 -0.227200 1 P pz + 7 -0.196132 1 P pz 12 -0.185659 1 P py + 6 -0.160271 1 P py + + Vector 8 Occ=1.000000D+00 E=-2.241405D-01 + MO Center= -1.5D-12, -1.2D-13, 7.4D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.722765 1 P px 11 -0.292847 1 P px + 9 0.256485 1 P py 5 -0.252802 1 P px + 10 0.235398 1 P pz + + Vector 9 Occ=1.000000D+00 E=-2.241405D-01 + MO Center= -7.1D-13, 3.5D-12, -2.7D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.606497 1 P py 10 -0.523200 1 P pz + 12 -0.245738 1 P py 6 -0.212135 1 P py + 13 0.211988 1 P pz 7 0.183000 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.090711D-01 + MO Center= -1.4D-11, 8.9D-12, 1.4D-11, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.836952 1 P px 13 -0.757531 1 P pz + 8 0.731338 1 P px 10 -0.661940 1 P pz + 12 -0.536285 1 P py 9 -0.468612 1 P py + 5 -0.178227 1 P px 7 0.161314 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.090711D-01 + MO Center= 9.7D-12, 5.0D-12, 7.4D-12, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.928046 1 P px 8 0.810938 1 P px + 13 0.672421 1 P pz 10 0.587570 1 P pz + 12 0.498522 1 P py 9 0.435614 1 P py + 5 -0.197625 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.090711D-01 + MO Center= 2.7D-13, -3.2D-11, 2.3D-11, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.012827 1 P py 9 0.885020 1 P py + 13 -0.732079 1 P pz 10 -0.639699 1 P pz + 6 -0.215679 1 P py 7 0.155894 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.502096D-01 + MO Center= 5.5D-12, 1.5D-11, -3.9D-11, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.845973 1 P s 3 1.472409 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.562743D-01 + MO Center= 3.5D-13, -1.5D-13, -1.4D-12, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.858046 1 P dzz 15 0.683326 1 P dxy + 18 -0.546077 1 P dyz 17 -0.506127 1 P dyy + 14 -0.351919 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 5.562743D-01 + MO Center= 2.5D-14, -1.4D-12, -7.7D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.202818 1 P dxy 16 0.690756 1 P dxz + 18 0.611660 1 P dyz 17 0.468013 1 P dyy + 14 -0.339893 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 5.562743D-01 + MO Center= -4.1D-13, -5.5D-13, -3.8D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.792701 1 P dxy 14 0.780209 1 P dxx + 18 -0.664608 1 P dyz 19 -0.414088 1 P dzz + 17 -0.366121 1 P dyy 16 0.318502 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 5.562743D-01 + MO Center= 1.8D-13, 6.8D-13, -1.5D-12, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.554572 1 P dxz 15 -0.676280 1 P dxy + 18 -0.195162 1 P dyz 19 0.161577 1 P dzz + + Vector 18 Occ=0.000000D+00 E= 5.562743D-01 + MO Center= -2.3D-13, 2.7D-12, -2.4D-12, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.359367 1 P dyz 17 -0.611516 1 P dyy + 14 0.388432 1 P dxx 19 0.223084 1 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.138949D+00 + MO Center= 6.9D-14, -4.0D-14, 1.3D-13, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.897823 1 P s 14 2.589324 1 P dxx + 17 2.589324 1 P dyy 19 2.589324 1 P dzz + 2 0.633444 1 P s 1 0.204289 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.640850D+01 + MO Center= -9.6D-17, 5.1D-17, 6.7D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996979 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.338103D+00 + MO Center= -1.4D-13, 6.5D-14, -3.4D-15, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044349 1 P s 1 0.298026 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.533847D+00 + MO Center= 7.3D-14, 3.9D-14, -2.0D-14, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.881512 1 P px 6 0.406981 1 P py + 7 -0.222389 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.533847D+00 + MO Center= -5.1D-15, -1.3D-14, -2.7D-14, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.855142 1 P pz 6 0.510382 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.533847D+00 + MO Center= 4.4D-14, -7.9D-14, 4.9D-14, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.752349 1 P py 5 -0.463352 1 P px + 7 -0.459814 1 P pz + + Vector 6 Occ=1.000000D+00 E=-4.534960D-01 + MO Center= -3.3D-12, 1.4D-12, -7.2D-13, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.527837 1 P s 3 0.506441 1 P s + 2 0.350007 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.578924D-01 + MO Center= 1.5D-12, 1.5D-12, -2.8D-13, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.624099 1 P px 9 0.367594 1 P py + 11 -0.351806 1 P px 5 -0.223149 1 P px + 12 -0.207214 1 P py + + Vector 8 Occ=0.000000D+00 E=-1.578924D-01 + MO Center= -5.8D-13, 3.1D-13, 4.2D-13, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.723040 1 P pz 13 -0.407579 1 P pz + 7 -0.258526 1 P pz + + Vector 9 Occ=0.000000D+00 E=-1.578924D-01 + MO Center= 1.2D-12, -2.7D-12, 1.0D-13, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.623021 1 P py 8 -0.370476 1 P px + 12 -0.351198 1 P py 6 -0.222764 1 P py + 11 0.208838 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.796238D-01 + MO Center= -1.1D-11, -4.7D-12, 3.4D-12, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.055750 1 P px 8 0.986248 1 P px + 12 0.505494 1 P py 9 0.472217 1 P py + 13 -0.360464 1 P pz 10 -0.336735 1 P pz + 5 -0.243824 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.796238D-01 + MO Center= -4.6D-13, 7.4D-14, -2.1D-13, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.082197 1 P pz 10 1.010955 1 P pz + 12 0.564899 1 P py 9 0.527711 1 P py + 7 -0.249932 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.796238D-01 + MO Center= -8.2D-12, 1.2D-11, -5.7D-12, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.961994 1 P py 9 0.898664 1 P py + 11 -0.612906 1 P px 8 -0.572558 1 P px + 13 -0.446073 1 P pz 10 -0.416707 1 P pz + 6 -0.222171 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.378004D-01 + MO Center= 1.7D-11, -6.9D-12, 2.6D-12, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.816115 1 P s 3 1.607212 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.711648D-01 + MO Center= 9.0D-13, 2.0D-13, -2.7D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.833723 1 P dxy 16 -0.807637 1 P dxz + 14 0.670331 1 P dxx 18 -0.535498 1 P dyz + 19 -0.401949 1 P dzz 17 -0.268381 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.711648D-01 + MO Center= 5.9D-13, 3.0D-13, -1.7D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.194748 1 P dxz 15 0.834678 1 P dxy + 19 -0.493017 1 P dzz 18 0.354767 1 P dyz + 17 0.318679 1 P dyy 14 0.174338 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 6.711648D-01 + MO Center= 9.9D-13, -4.4D-13, 1.7D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.873681 1 P dxy 14 -0.711098 1 P dxx + 18 -0.657685 1 P dyz 17 0.550187 1 P dyy + 16 -0.368260 1 P dxz 19 0.160910 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 6.711648D-01 + MO Center= 4.4D-13, -6.9D-13, 2.8D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.731493 1 P dzz 17 -0.720743 1 P dyy + 15 0.668559 1 P dxy 16 0.606224 1 P dxz + 18 -0.276014 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 6.711648D-01 + MO Center= 5.2D-13, -8.0D-13, 3.8D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.441752 1 P dyz 16 -0.645893 1 P dxz + 15 0.630816 1 P dxy 19 0.185465 1 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.222089D+00 + MO Center= -1.8D-15, 5.9D-15, 5.6D-15, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.870744 1 P s 14 2.591444 1 P dxx + 17 2.591444 1 P dyy 19 2.591444 1 P dzz + 2 0.631662 1 P s 1 0.202649 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 7 9 11 + overlap 1.000 1.000 0.861 0.804 0.888 0.998 0.731 0.913 0.714 0.678 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 17 15 14 14 16 19 + overlap 0.718 0.853 0.998 0.857 0.784 0.778 0.606 0.682 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7539 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.67E-4 2.69E-4 2.70E-4 4.51E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.60E-2 2.70E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.19 0.20 0.20 0.20 0.20 0.20 3.34E-2 0.0 0.0 0.0 +dft:xcrho 42 57 72 3.70E-2 3.87E-2 4.10E-2 3.81E-2 3.89E-2 3.93E-2 5.45E-4 0.0 0.0 0.0 +dft:tabcd 42 57 72 5.00E-2 5.27E-2 5.40E-2 5.13E-2 5.44E-2 5.68E-2 7.89E-4 0.0 0.0 0.0 +dft:ebf 42 57 72 1.90E-2 2.37E-2 2.80E-2 2.29E-2 2.37E-2 2.51E-2 3.49E-4 0.0 0.0 0.0 +dft:excf 42 57 72 3.80E-2 4.15E-2 4.40E-2 4.04E-2 4.19E-2 4.41E-2 6.12E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 8.79E-4 8.81E-4 8.84E-4 6.80E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.76E-5 5.03E-5 8.38E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.17E-3 1.17E-3 1.18E-3 9.80E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 4.05E-3 4.05E-3 4.06E-3 6.76E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.19 0.20 0.20 0.20 0.20 0.20 3.35E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.00E-3 2.00E-3 2.56E-3 2.64E-3 2.67E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.75E-3 6.00E-3 6.12E-3 6.13E-3 6.14E-3 6.14E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.23 0.23 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 +dft:total 1 1 1 0.24 0.24 0.24 0.25 0.25 0.25 0.25 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.51D-04s + + + Task times cpu: 0.2s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F T T F 0.000000 1.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F T 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 T T F F F 1.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH Method XC Functional + HCTH Exchange Functional 1.000 + HCTH Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 24.9 + Time prior to 1st pass: 24.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2466844969 -3.41D+02 3.12D-02 4.57D-02 25.0 + 7.44D-03 1.86D-02 + d= 0,ls=0.0,diis 2 -341.2685108091 -2.18D-02 1.03D-02 5.96D-03 25.0 + 8.58D-03 4.93D-03 + d= 0,ls=0.0,diis 3 -341.2728785771 -4.37D-03 1.99D-03 3.78D-04 25.1 + 1.12D-03 2.53D-04 + d= 0,ls=0.0,diis 4 -341.2730965277 -2.18D-04 4.84D-05 1.38D-07 25.1 + 3.74D-05 8.75D-08 + d= 0,ls=0.0,diis 5 -341.2730966171 -8.94D-08 5.97D-06 3.10D-09 25.2 + 7.25D-06 3.54D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.273096617103 + One electron energy = -471.698717846378 + Coulomb energy = 153.642006024976 + Exchange-Corr. energy = -23.216384795701 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999991161 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.634630D+01 + MO Center= 1.3D-18, -7.3D-19, -1.0D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996633 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.395918D+00 + MO Center= -1.2D-16, -1.2D-16, -2.2D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045128 1 P s 1 0.299029 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.617040D+00 + MO Center= -7.4D-17, 2.7D-17, 1.2D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.917545 1 P pz 5 -0.351534 1 P px + 6 0.165272 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.617040D+00 + MO Center= 1.7D-16, 8.7D-17, 3.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.750414 1 P px 6 0.632063 1 P py + 7 0.173652 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.617040D+00 + MO Center= 6.3D-17, -5.8D-17, 3.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.752303 1 P py 5 -0.553248 1 P px + 7 -0.347471 1 P pz + + Vector 6 Occ=1.000000D+00 E=-5.450586D-01 + MO Center= -4.7D-16, -5.1D-16, -4.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.612959 1 P s 4 -0.421204 1 P s + 2 0.355805 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.314088D-01 + MO Center= 7.3D-17, -6.0D-17, 1.5D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.633394 1 P pz 9 -0.482012 1 P py + 13 -0.251948 1 P pz 7 -0.218999 1 P pz + 12 0.191732 1 P py 6 0.166658 1 P py + + Vector 8 Occ=1.000000D+00 E=-2.314088D-01 + MO Center= -4.6D-16, 1.2D-16, 2.3D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.518123 1 P px 9 -0.436650 1 P py + 10 -0.436691 1 P pz 11 -0.206096 1 P px + 5 -0.179144 1 P px 12 0.173688 1 P py + 13 0.173704 1 P pz 6 0.150974 1 P py + 7 0.150988 1 P pz + + Vector 9 Occ=1.000000D+00 E=-2.314088D-01 + MO Center= 6.5D-16, 5.6D-16, 2.2D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.604212 1 P px 9 0.476251 1 P py + 10 0.240677 1 P pz 11 -0.240340 1 P px + 5 -0.208909 1 P px 12 -0.189440 1 P py + 6 -0.164666 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.112684D-01 + MO Center= 7.5D-16, -1.2D-16, -1.1D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.247211 1 P pz 10 1.086052 1 P pz + 7 -0.262102 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.112684D-01 + MO Center= 1.0D-15, -3.3D-16, 8.5D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.246717 1 P px 8 1.085621 1 P px + 5 -0.261998 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.112684D-01 + MO Center= 2.4D-16, -6.8D-15, 3.9D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.250085 1 P py 9 1.088554 1 P py + 6 -0.262706 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.464658D-01 + MO Center= -2.1D-15, 7.3D-15, 1.1D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.844090 1 P s 3 1.506862 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.595413D-01 + MO Center= 1.2D-16, 2.4D-16, -3.3D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.918478 1 P dyy 14 -0.801184 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 5.595413D-01 + MO Center= 7.3D-17, -2.1D-17, 6.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.992173 1 P dzz 14 -0.596947 1 P dxx + 17 -0.395226 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 5.595413D-01 + MO Center= 3.5D-16, -1.5D-16, 3.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.534608 1 P dxz 18 -0.756898 1 P dyz + 15 0.264722 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 5.595413D-01 + MO Center= 2.5D-16, 4.4D-16, 5.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.445498 1 P dyz 15 0.754015 1 P dxy + 16 0.580980 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 5.595413D-01 + MO Center= 3.5D-16, 5.9D-16, -3.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.536477 1 P dxy 18 -0.579194 1 P dyz + 16 -0.550144 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.147130D+00 + MO Center= 2.7D-17, -2.5D-17, -8.4D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.887100 1 P s 14 2.590158 1 P dxx + 17 2.590158 1 P dyy 19 2.590158 1 P dzz + 2 0.629884 1 P s 1 0.203385 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.633441D+01 + MO Center= 3.6D-18, -9.9D-20, 1.5D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996672 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.389475D+00 + MO Center= -1.4D-17, 5.4D-17, -8.5D-18, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044997 1 P s 1 0.298907 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.603133D+00 + MO Center= -3.0D-17, 2.2D-17, 4.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.604729 1 P pz 5 0.565389 1 P px + 6 0.555618 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.603133D+00 + MO Center= 3.0D-17, 6.5D-19, -1.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.782419 1 P pz 5 -0.537920 1 P px + 6 -0.304196 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.603133D+00 + MO Center= 5.1D-17, -3.1D-17, 1.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.769952 1 P py 5 -0.620524 1 P px + + Vector 6 Occ=1.000000D+00 E=-4.237377D-01 + MO Center= -4.1D-16, -3.1D-16, -2.8D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.608577 1 P s 4 -0.521400 1 P s + 2 0.359664 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.360359D-01 + MO Center= -8.5D-17, -7.9D-17, 1.5D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.506042 1 P pz 13 -0.392525 1 P pz + 9 -0.368849 1 P py 12 0.286108 1 P py + 7 -0.186791 1 P pz + + Vector 8 Occ=0.000000D+00 E=-1.360359D-01 + MO Center= 3.3D-16, 5.9D-16, 2.6D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.457437 1 P py 8 0.386572 1 P px + 12 -0.354824 1 P py 11 -0.299855 1 P px + 10 0.228615 1 P pz 13 -0.177331 1 P pz + 6 -0.168850 1 P py + + Vector 9 Occ=0.000000D+00 E=-1.360359D-01 + MO Center= 1.2D-16, -1.8D-16, -4.8D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.492636 1 P px 11 -0.382126 1 P px + 10 -0.320325 1 P pz 9 -0.256227 1 P py + 13 0.248469 1 P pz 12 0.198750 1 P py + 5 -0.181843 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.492619D-01 + MO Center= -5.7D-16, 1.5D-16, -4.3D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.183818 1 P pz 13 1.181705 1 P pz + 7 -0.296641 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.492619D-01 + MO Center= -1.3D-14, -1.7D-15, 1.4D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.176119 1 P px 11 1.174019 1 P px + 5 -0.294712 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.492619D-01 + MO Center= 2.0D-15, -1.6D-14, -8.3D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.183513 1 P py 12 1.181400 1 P py + 6 -0.296565 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.711691D-01 + MO Center= 1.1D-14, 1.8D-14, 3.8D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.818362 1 P s 3 1.525260 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.034935D-01 + MO Center= 5.0D-16, -5.2D-17, 3.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.927653 1 P dyy 14 -0.768546 1 P dxx + 18 -0.169672 1 P dyz 19 -0.159107 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 7.034935D-01 + MO Center= -1.9D-17, -7.4D-17, -2.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.983530 1 P dzz 14 -0.625577 1 P dxx + 17 -0.357953 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 7.034935D-01 + MO Center= 4.7D-17, 1.9D-16, -1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.064546 1 P dyz 16 -0.973817 1 P dxz + 15 0.950979 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 7.034935D-01 + MO Center= 9.9D-17, -2.9D-17, -2.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.428062 1 P dxy 18 -0.850723 1 P dyz + 16 0.451234 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 7.034935D-01 + MO Center= -1.2D-16, -1.0D-16, -6.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.352971 1 P dxz 18 1.047929 1 P dyz + 15 0.212904 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.210343D+00 + MO Center= -3.9D-17, -9.0D-17, -7.8D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.882854 1 P s 14 2.589940 1 P dxx + 17 2.589940 1 P dyy 19 2.589940 1 P dzz + 2 0.626304 1 P s 1 0.202706 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 9 8 10 + overlap 1.000 1.000 0.862 0.886 0.973 0.998 0.988 0.971 0.970 0.969 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 18 17 19 + overlap 0.967 0.983 0.999 0.991 0.994 0.684 0.819 0.812 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7532 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.24E-4 2.26E-4 4.51E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.45E-2 2.60E-2 2.63E-2 2.63E-2 2.63E-2 2.63E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.24 0.24 0.24 0.24 0.24 0.24 4.87E-2 0.0 0.0 0.0 +dft:xcrho 30 47 65 2.90E-2 3.22E-2 3.70E-2 3.10E-2 3.25E-2 3.35E-2 5.15E-4 0.0 0.0 0.0 +dft:tabcd 30 47 65 3.90E-2 4.32E-2 4.70E-2 4.09E-2 4.33E-2 4.63E-2 7.13E-4 0.0 0.0 0.0 +dft:ebf 30 47 65 1.70E-2 1.95E-2 2.20E-2 1.88E-2 1.97E-2 2.04E-2 3.14E-4 0.0 0.0 0.0 +dft:excf 30 47 65 0.11 0.11 0.11 0.11 0.11 0.11 1.74E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.09E-4 7.12E-4 7.15E-4 6.50E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.89E-5 4.13E-5 4.36E-5 8.73E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.74E-4 9.75E-4 9.75E-4 9.75E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.39E-3 3.40E-3 3.40E-3 6.79E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.24 0.24 0.24 0.24 0.24 0.24 4.88E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.00E-3 1.00E-3 2.13E-3 2.20E-3 2.23E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.25E-3 6.00E-3 5.85E-3 5.86E-3 5.87E-3 5.87E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.27 0.28 0.28 0.28 0.28 0.28 0.28 0.0 0.0 0.0 +dft:total 1 1 1 0.28 0.28 0.29 0.29 0.29 0.29 0.29 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F T 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F T T F 0.000000 1.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 T T F F F 1.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.000 + HCTH120 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 25.2 + Time prior to 1st pass: 25.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2471868531 -3.41D+02 3.20D-02 4.87D-02 25.3 + 1.01D-02 2.56D-02 + d= 0,ls=0.0,diis 2 -341.2713087425 -2.41D-02 1.09D-02 6.25D-03 25.3 + 9.40D-03 5.09D-03 + d= 0,ls=0.0,diis 3 -341.2756350537 -4.33D-03 2.37D-03 5.54D-04 25.4 + 1.85D-03 4.39D-04 + d= 0,ls=0.0,diis 4 -341.2760075343 -3.72D-04 1.49D-05 3.21D-08 25.4 + 3.24D-05 7.33D-08 + d= 0,ls=0.0,diis 5 -341.2760075604 -2.61D-08 3.84D-06 1.07D-09 25.5 + 2.52D-06 6.12D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.276007560435 + One electron energy = -471.704635896328 + Coulomb energy = 153.648682330222 + Exchange-Corr. energy = -23.220053994329 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999991356 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.633732D+01 + MO Center= -3.7D-18, 2.2D-19, -2.0D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996609 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.393527D+00 + MO Center= 3.1D-17, -2.9D-18, 1.3D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044929 1 P s 1 0.299013 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.616867D+00 + MO Center= 3.4D-17, 1.9D-17, -6.9D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.903859 1 P py 7 -0.419075 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.616867D+00 + MO Center= 7.5D-19, -1.3D-17, -4.0D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.776220 1 P px 7 0.563788 1 P pz + 6 0.268859 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.616867D+00 + MO Center= -4.2D-17, -1.2D-17, 6.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.706526 1 P pz 5 -0.624553 1 P px + 6 0.321580 1 P py + + Vector 6 Occ=1.000000D+00 E=-5.496078D-01 + MO Center= -1.1D-16, -1.3D-16, -6.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.613228 1 P s 4 -0.417340 1 P s + 2 0.355831 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.354106D-01 + MO Center= 2.0D-16, 1.6D-16, -1.9D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.792799 1 P py 12 -0.311016 1 P py + 6 -0.273948 1 P py 8 0.160225 1 P px + + Vector 8 Occ=1.000000D+00 E=-2.354106D-01 + MO Center= 1.8D-16, -8.2D-17, 4.1D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.748341 1 P pz 8 0.298097 1 P px + 13 -0.293576 1 P pz 7 -0.258586 1 P pz + + Vector 9 Occ=1.000000D+00 E=-2.354106D-01 + MO Center= -2.3D-16, 6.4D-17, -6.4D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.734777 1 P px 10 -0.306900 1 P pz + 11 -0.288254 1 P px 5 -0.253899 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.053202D-01 + MO Center= -4.7D-16, -2.0D-15, -1.1D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.216060 1 P py 9 1.056153 1 P py + 11 0.285202 1 P px 6 -0.254761 1 P py + 8 0.247699 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.053202D-01 + MO Center= -1.3D-15, 4.1D-16, -2.5D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.111466 1 P pz 10 0.965313 1 P pz + 11 0.539355 1 P px 8 0.468432 1 P px + 7 -0.232849 1 P pz 12 -0.201561 1 P py + 9 -0.175057 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.053202D-01 + MO Center= 4.7D-15, -1.1D-15, -2.3D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.092998 1 P px 8 0.949273 1 P px + 13 -0.569900 1 P pz 10 -0.494960 1 P pz + 5 -0.228980 1 P px 12 -0.217850 1 P py + 9 -0.189204 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.452722D-01 + MO Center= -3.0D-15, 2.2D-15, 5.2D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.844964 1 P s 3 1.506456 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.538938D-01 + MO Center= 1.0D-18, 1.1D-16, -8.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.724599 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 5.538938D-01 + MO Center= 1.4D-16, 1.4D-16, -2.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.899908 1 P dyy 14 -0.814733 1 P dxx + 16 -0.169008 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.538938D-01 + MO Center= -1.3D-16, 2.3D-17, 6.0D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.995194 1 P dzz 14 -0.574574 1 P dxx + 17 -0.420620 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 5.538938D-01 + MO Center= 4.6D-16, 5.4D-16, 1.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.617998 1 P dxy 16 0.588373 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 5.538938D-01 + MO Center= 7.8D-16, 1.6D-16, -4.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.619678 1 P dxz 15 -0.599291 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.144865D+00 + MO Center= 5.4D-17, 2.1D-17, -4.0D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.887189 1 P s 14 2.590167 1 P dxx + 17 2.590167 1 P dyy 19 2.590167 1 P dzz + 2 0.630238 1 P s 1 0.203499 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.632554D+01 + MO Center= -4.1D-19, -8.9D-20, 2.9D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996649 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.388481D+00 + MO Center= 7.5D-18, 1.8D-17, -5.6D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044356 1 P s 1 0.298735 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.604303D+00 + MO Center= -1.9D-17, -2.1D-17, 1.8D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.937373 1 P py 5 0.338437 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.604303D+00 + MO Center= 4.3D-18, -7.2D-18, 1.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.933386 1 P px 6 -0.338749 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.604303D+00 + MO Center= 5.6D-18, -1.8D-17, 4.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992777 1 P pz + + Vector 6 Occ=1.000000D+00 E=-4.237808D-01 + MO Center= -3.7D-16, 1.4D-16, -3.5D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.628001 1 P s 4 -0.537159 1 P s + 2 0.363134 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.392816D-01 + MO Center= -1.1D-17, 2.7D-17, -5.4D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.566219 1 P py 12 -0.474685 1 P py + 8 0.229226 1 P px 6 -0.211767 1 P py + 11 -0.192170 1 P px + + Vector 8 Occ=0.000000D+00 E=-1.392816D-01 + MO Center= 8.1D-17, -1.4D-17, 2.2D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.513523 1 P px 11 -0.430508 1 P px + 9 -0.250252 1 P py 10 0.238583 1 P pz + 12 0.209797 1 P py 13 -0.200014 1 P pz + 5 -0.192059 1 P px + + Vector 9 Occ=0.000000D+00 E=-1.392816D-01 + MO Center= -5.7D-17, 2.7D-17, 7.1D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.562340 1 P pz 13 -0.471433 1 P pz + 8 -0.258850 1 P px 11 0.217005 1 P px + 7 -0.210316 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.471599D-01 + MO Center= -2.2D-15, -1.6D-14, 4.4D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.145402 1 P py 12 1.123571 1 P py + 10 -0.338638 1 P pz 13 -0.332184 1 P pz + 6 -0.288828 1 P py 8 0.162759 1 P px + 11 0.159657 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.471599D-01 + MO Center= -8.3D-16, -2.5D-15, -9.4D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.155541 1 P pz 13 1.133517 1 P pz + 9 0.326632 1 P py 12 0.320406 1 P py + 7 -0.291384 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.471599D-01 + MO Center= 5.7D-15, -8.9D-16, -3.5D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.189737 1 P px 11 1.167060 1 P px + 5 -0.300007 1 P px 9 -0.185683 1 P py + 12 -0.182144 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.499214D-01 + MO Center= -2.6D-15, 1.9D-14, 5.1D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.813773 1 P s 3 1.535780 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.097347D-01 + MO Center= 2.6D-16, 3.4D-16, 1.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.006371 1 P dxz 19 0.690391 1 P dzz + 17 -0.611934 1 P dyy 15 -0.506618 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 7.097347D-01 + MO Center= -4.1D-16, -3.2D-17, 4.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.074416 1 P dxz 17 0.697157 1 P dyy + 15 -0.581757 1 P dxy 19 -0.424411 1 P dzz + 14 -0.272745 1 P dxx 18 -0.161566 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 7.097347D-01 + MO Center= 4.7D-16, -1.7D-17, 9.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.956423 1 P dxx 19 -0.583866 1 P dzz + 16 0.390717 1 P dxz 17 -0.372558 1 P dyy + 18 -0.173941 1 P dyz 15 -0.167919 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 7.097347D-01 + MO Center= 7.5D-17, 1.5D-16, 8.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.508310 1 P dxy 16 0.818062 1 P dxz + 18 0.234144 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 7.097347D-01 + MO Center= -7.9D-17, -7.3D-17, 3.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.694928 1 P dyz 15 -0.318904 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.207172D+00 + MO Center= 3.0D-18, 5.8D-18, -7.7D-18, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.878115 1 P s 14 2.589951 1 P dxx + 17 2.589951 1 P dyy 19 2.589951 1 P dzz + 2 0.624907 1 P s 1 0.202383 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 8 9 10 + overlap 1.000 1.000 0.858 0.629 0.759 0.998 0.959 0.690 0.716 0.923 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 18 16 14 17 15 19 + overlap 0.834 0.897 0.998 0.962 0.724 0.658 0.965 0.743 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7546 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.24E-4 2.25E-4 4.50E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.50E-2 2.60E-2 2.63E-2 2.63E-2 2.63E-2 2.63E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.24 0.24 0.24 0.24 0.24 0.24 4.84E-2 0.0 0.0 0.0 +dft:xcrho 35 47 65 3.00E-2 3.25E-2 3.40E-2 3.12E-2 3.25E-2 3.31E-2 5.10E-4 0.0 0.0 0.0 +dft:tabcd 35 47 65 4.30E-2 4.45E-2 4.80E-2 4.09E-2 4.30E-2 4.53E-2 6.97E-4 0.0 0.0 0.0 +dft:ebf 35 47 65 1.60E-2 1.80E-2 2.00E-2 1.89E-2 1.96E-2 2.02E-2 3.11E-4 0.0 0.0 0.0 +dft:excf 35 47 65 0.10 0.11 0.11 0.11 0.11 0.11 1.73E-3 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 7.19E-4 7.21E-4 7.24E-4 6.58E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.89E-5 4.01E-5 4.29E-5 8.58E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.75E-4 9.76E-4 9.76E-4 9.76E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 3.41E-3 3.41E-3 3.41E-3 6.82E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.24 0.24 0.24 0.24 0.24 0.24 4.85E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.75E-3 3.00E-3 2.15E-3 2.22E-3 2.24E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 5.88E-3 5.90E-3 5.90E-3 5.90E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.27 0.28 0.28 0.28 0.28 0.28 0.28 0.0 0.0 0.0 +dft:total 1 1 1 0.28 0.28 0.28 0.29 0.29 0.29 0.29 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 3.14D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F T 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F T T F 0.000000 1.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 T T F F F 1.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.000 + HCTH147 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 25.5 + Time prior to 1st pass: 25.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2172933424 -3.41D+02 3.17D-02 4.88D-02 25.6 + 9.14D-03 2.42D-02 + d= 0,ls=0.0,diis 2 -341.2409995219 -2.37D-02 1.06D-02 6.04D-03 25.6 + 9.25D-03 5.03D-03 + d= 0,ls=0.0,diis 3 -341.2452650531 -4.27D-03 2.27D-03 5.11D-04 25.7 + 1.72D-03 4.07D-04 + d= 0,ls=0.0,diis 4 -341.2455986637 -3.34D-04 2.33D-05 4.41D-08 25.7 + 1.93D-05 4.96D-08 + d= 0,ls=0.0,diis 5 -341.2455986808 -1.71D-08 4.97D-06 2.01D-09 25.8 + 4.33D-06 1.58D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.245598680807 + One electron energy = -471.703757196974 + Coulomb energy = 153.647251098844 + Exchange-Corr. energy = -23.189092582677 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999991348 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.632371D+01 + MO Center= -2.4D-18, 9.3D-19, -5.3D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996596 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.392390D+00 + MO Center= 6.4D-17, 2.7D-18, 1.6D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044919 1 P s 1 0.299040 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.615346D+00 + MO Center= 1.3D-17, 4.0D-18, -5.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.720821 1 P py 7 -0.685322 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.615346D+00 + MO Center= -1.5D-17, -3.1D-17, -6.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.722784 1 P pz 6 0.685356 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.615346D+00 + MO Center= -1.0D-16, -1.8D-17, 2.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.994351 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.496060D-01 + MO Center= -1.8D-16, -5.1D-16, -6.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.608972 1 P s 4 -0.418812 1 P s + 2 0.355458 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.356028D-01 + MO Center= 8.8D-17, -8.9D-17, 3.8D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.801367 1 P pz 13 -0.314516 1 P pz + 7 -0.276935 1 P pz + + Vector 8 Occ=1.000000D+00 E=-2.356028D-01 + MO Center= 3.9D-16, 5.2D-16, -2.5D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.711308 1 P py 8 0.374883 1 P px + 12 -0.279170 1 P py 6 -0.245813 1 P py + + Vector 9 Occ=1.000000D+00 E=-2.356028D-01 + MO Center= -5.5D-16, 1.7D-16, -3.0D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.709834 1 P px 9 -0.382249 1 P py + 11 -0.278591 1 P px 5 -0.245303 1 P px + 12 0.150023 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.069955D-01 + MO Center= 2.3D-16, 3.5D-16, 1.2D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170754 1 P pz 10 1.016889 1 P pz + 12 0.348051 1 P py 9 0.302308 1 P py + 11 0.273893 1 P px 7 -0.245307 1 P pz + 8 0.237897 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.069955D-01 + MO Center= -3.0D-15, -1.3D-15, 1.1D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.110148 1 P px 8 0.964248 1 P px + 12 0.429358 1 P py 13 -0.387357 1 P pz + 9 0.372930 1 P py 10 -0.336449 1 P pz + 5 -0.232608 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.069955D-01 + MO Center= 1.2D-15, -2.8D-15, 4.4D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.123092 1 P py 9 0.975490 1 P py + 11 -0.509290 1 P px 8 -0.442357 1 P px + 6 -0.235320 1 P py 13 -0.214735 1 P pz + 10 -0.186514 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.448887D-01 + MO Center= 1.4D-15, 3.6D-15, -2.7D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.844640 1 P s 3 1.502923 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.536250D-01 + MO Center= -2.2D-17, 3.2D-16, 3.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.979166 1 P dzz 17 -0.644883 1 P dyy + 14 -0.334282 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 5.536250D-01 + MO Center= 1.8D-16, 2.3D-16, 3.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.938741 1 P dxx 17 -0.762038 1 P dyy + 19 -0.176703 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 5.536250D-01 + MO Center= 2.9D-16, 7.1D-16, 2.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.590990 1 P dxy 16 0.643457 1 P dxz + 18 -0.216110 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.536250D-01 + MO Center= 1.3D-17, 1.6D-16, -5.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.713633 1 P dyz 16 0.171782 1 P dxz + 15 0.161667 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.536250D-01 + MO Center= 5.7D-16, 2.4D-16, -7.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.591276 1 P dxz 15 -0.657064 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.147046D+00 + MO Center= 3.4D-17, -3.0D-20, 1.1D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.888534 1 P s 14 2.590064 1 P dxx + 17 2.590064 1 P dyy 19 2.590064 1 P dzz + 2 0.630476 1 P s 1 0.203620 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.631202D+01 + MO Center= -3.3D-18, 9.6D-21, -2.1D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996636 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.386991D+00 + MO Center= -2.1D-17, -3.0D-17, 2.7D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044380 1 P s 1 0.298775 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.602536D+00 + MO Center= -2.2D-17, 1.1D-17, -2.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.913122 1 P px 6 -0.371291 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.602536D+00 + MO Center= -1.4D-17, 3.3D-17, -4.5D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.703145 1 P pz 6 0.686874 1 P py + 5 0.165345 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.602536D+00 + MO Center= 6.5D-18, 2.8D-17, -2.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.690823 1 P pz 6 0.619592 1 P py + 5 0.363890 1 P px + + Vector 6 Occ=1.000000D+00 E=-4.262152D-01 + MO Center= 1.0D-16, -3.9D-16, -1.1D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.621998 1 P s 4 -0.532133 1 P s + 2 0.362235 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.409479D-01 + MO Center= 2.2D-19, -4.4D-17, -1.3D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.549367 1 P pz 13 -0.454198 1 P pz + 9 -0.208751 1 P py 8 -0.206864 1 P px + 7 -0.205055 1 P pz 12 0.172589 1 P py + 11 0.171028 1 P px + + Vector 8 Occ=0.000000D+00 E=-1.409479D-01 + MO Center= -5.5D-16, 7.7D-17, -2.1D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.581806 1 P px 11 -0.481018 1 P px + 5 -0.217163 1 P px 10 0.160195 1 P pz + 9 -0.154962 1 P py + + Vector 9 Occ=0.000000D+00 E=-1.409479D-01 + MO Center= 8.0D-18, 1.4D-16, 3.5D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.566201 1 P py 12 -0.468116 1 P py + 10 0.246388 1 P pz 6 -0.211338 1 P py + 13 -0.203706 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.429879D-01 + MO Center= 1.6D-15, -1.2D-14, -7.4D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.015047 1 P py 12 0.998824 1 P py + 10 0.634693 1 P pz 13 0.624550 1 P pz + 6 -0.255757 1 P py 7 -0.159921 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.429879D-01 + MO Center= -2.2D-15, -8.1D-15, 1.2D-14, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.994440 1 P pz 13 0.978547 1 P pz + 9 -0.646403 1 P py 12 -0.636072 1 P py + 7 -0.250565 1 P pz 8 -0.203579 1 P px + 11 -0.200325 1 P px 6 0.162872 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.429879D-01 + MO Center= 7.2D-15, -1.5D-17, 1.4D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.179708 1 P px 11 1.160854 1 P px + 5 -0.297247 1 P px 10 0.237583 1 P pz + 13 0.233786 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.540450D-01 + MO Center= -6.1D-15, 2.0D-14, -5.8D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.815249 1 P s 3 1.537644 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.054101D-01 + MO Center= 6.8D-17, 2.3D-17, -2.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.998005 1 P dzz 14 -0.545884 1 P dxx + 17 -0.452121 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.054101D-01 + MO Center= -1.6D-17, 3.0D-16, 7.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.872016 1 P dyy 14 0.817139 1 P dxx + 15 -0.304977 1 P dxy 18 -0.211264 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 7.054101D-01 + MO Center= 2.6D-16, -1.6D-16, -1.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.466967 1 P dxy 18 -0.907765 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.054101D-01 + MO Center= -1.2D-18, 1.6D-16, -1.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.287618 1 P dxz 18 0.989245 1 P dyz + 15 0.559870 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.054101D-01 + MO Center= -2.7D-16, 1.8D-16, -1.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.156700 1 P dxz 18 -1.073600 1 P dyz + 15 -0.664344 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.208543D+00 + MO Center= 5.1D-17, 2.8D-17, 6.7D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.878264 1 P s 14 2.590079 1 P dxx + 17 2.590079 1 P dyy 19 2.590079 1 P dzz + 2 0.625461 1 P s 1 0.202484 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 9 8 10 + overlap 1.000 1.000 0.993 0.939 0.932 0.998 0.803 0.807 0.904 0.696 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 10 13 14 15 16 17 18 19 + overlap 0.796 0.699 0.998 0.970 0.957 0.855 0.674 0.796 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7541 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.24E-4 2.25E-4 4.50E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.20E-2 2.45E-2 2.60E-2 2.69E-2 2.69E-2 2.69E-2 2.69E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.24 0.24 0.24 0.24 0.24 0.24 4.85E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 2.90E-2 3.37E-2 3.60E-2 3.11E-2 3.25E-2 3.35E-2 6.09E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 4.10E-2 4.25E-2 4.40E-2 4.15E-2 4.32E-2 4.57E-2 8.31E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.60E-2 1.95E-2 2.20E-2 1.91E-2 1.96E-2 2.04E-2 3.70E-4 0.0 0.0 0.0 +dft:excf 40 47 55 0.11 0.11 0.11 0.11 0.11 0.11 2.05E-3 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 7.20E-4 7.22E-4 7.26E-4 6.60E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.77E-5 3.95E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 5.00E-4 1.00E-3 9.85E-4 9.87E-4 9.90E-4 9.90E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.50E-3 3.00E-3 3.40E-3 3.40E-3 3.40E-3 6.80E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.24 0.24 0.24 0.24 0.24 0.24 4.86E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 7.50E-4 1.00E-3 2.14E-3 2.21E-3 2.23E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 4.75E-3 5.00E-3 5.87E-3 5.89E-3 5.89E-3 5.89E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.27 0.28 0.28 0.28 0.28 0.28 0.28 0.0 0.0 0.0 +dft:total 1 1 1 0.28 0.28 0.29 0.29 0.29 0.29 0.29 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 6.28D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F T 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F T T F 0.000000 1.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 T T F F F 1.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.000 + HCTH407 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 25.8 + Time prior to 1st pass: 25.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2306067013 -3.41D+02 3.19D-02 5.07D-02 25.8 + 5.70D-03 2.04D-02 + d= 0,ls=0.0,diis 2 -341.2554157157 -2.48D-02 9.98D-03 5.24D-03 25.9 + 8.74D-03 4.30D-03 + d= 0,ls=0.0,diis 3 -341.2588714538 -3.46D-03 2.16D-03 4.85D-04 25.9 + 2.24D-03 6.45D-04 + d= 0,ls=0.0,diis 4 -341.2592991696 -4.28D-04 5.97D-05 3.02D-07 26.0 + 8.40D-05 4.69D-07 + d= 0,ls=0.0,diis 5 -341.2592995132 -3.44D-07 2.88D-06 9.43D-10 26.0 + 4.38D-06 2.24D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.259299513178 + One electron energy = -471.711809732068 + Coulomb energy = 153.657208640577 + Exchange-Corr. energy = -23.204698421687 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999991552 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.632706D+01 + MO Center= 8.3D-19, -2.8D-18, -4.5D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996566 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.393476D+00 + MO Center= 1.3D-17, -3.5D-17, 4.9D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044639 1 P s 1 0.299010 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.620727D+00 + MO Center= 2.0D-17, -2.1D-17, 1.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.741657 1 P px 7 0.492953 1 P pz + 6 0.446843 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.620727D+00 + MO Center= -3.8D-18, 4.2D-17, -5.8D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.862436 1 P py 7 -0.446352 1 P pz + 5 -0.222937 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.620727D+00 + MO Center= -2.9D-17, -5.9D-17, -1.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.741952 1 P pz 5 -0.626874 1 P px + 6 0.221951 1 P py + + Vector 6 Occ=1.000000D+00 E=-5.523080D-01 + MO Center= -4.8D-16, 3.5D-17, -4.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.604426 1 P s 4 -0.419219 1 P s + 2 0.355181 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.385244D-01 + MO Center= 6.8D-17, -2.7D-17, 2.9D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.795997 1 P pz 13 -0.307678 1 P pz + 7 -0.274676 1 P pz 8 -0.160090 1 P px + + Vector 8 Occ=1.000000D+00 E=-2.385244D-01 + MO Center= 2.3D-17, 6.9D-17, -3.9D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.766648 1 P px 11 -0.296334 1 P px + 5 -0.264549 1 P px 9 -0.220676 1 P py + 10 0.151325 1 P pz + + Vector 9 Occ=1.000000D+00 E=-2.385244D-01 + MO Center= 7.7D-17, 8.9D-17, -9.6D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.781372 1 P py 12 -0.302025 1 P py + 6 -0.269629 1 P py 8 0.214402 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.093861D-01 + MO Center= 1.5D-15, -8.3D-17, 4.8D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.190116 1 P pz 10 1.030744 1 P pz + 11 0.390395 1 P px 8 0.338116 1 P px + 7 -0.248355 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.093861D-01 + MO Center= 4.9D-15, 3.7D-15, -1.6D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.978854 1 P px 8 0.847773 1 P px + 12 0.717324 1 P py 9 0.621266 1 P py + 13 -0.310460 1 P pz 10 -0.268886 1 P pz + 5 -0.204269 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.093861D-01 + MO Center= 2.2D-15, -3.6D-15, -8.3D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.026757 1 P py 9 0.889261 1 P py + 11 -0.677150 1 P px 8 -0.586471 1 P px + 13 0.237347 1 P pz 6 -0.214265 1 P py + 10 0.205563 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.416611D-01 + MO Center= -9.0D-15, -1.3D-16, -2.4D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.844564 1 P s 3 1.495095 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.496896D-01 + MO Center= 1.7D-16, 1.7D-16, 2.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.993444 1 P dyy 19 -0.557370 1 P dzz + 14 -0.436074 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 5.496896D-01 + MO Center= 2.0D-16, 3.3D-18, 2.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.895752 1 P dxx 19 -0.829957 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 5.496896D-01 + MO Center= 4.9D-16, 8.8D-16, 8.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.717762 1 P dxy 16 0.174597 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 5.496896D-01 + MO Center= 3.5D-18, -1.6D-17, 5.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.712912 1 P dyz 16 -0.248480 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 5.496896D-01 + MO Center= 6.3D-16, 1.5D-16, -4.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.701370 1 P dxz 18 0.253557 1 P dyz + 15 -0.158256 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.141211D+00 + MO Center= 4.0D-17, 9.8D-18, 5.3D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.891015 1 P s 14 2.589871 1 P dxx + 17 2.589871 1 P dyy 19 2.589871 1 P dzz + 2 0.631143 1 P s 1 0.203930 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.631440D+01 + MO Center= 1.6D-18, 1.3D-18, 4.3D-20, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996602 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.386152D+00 + MO Center= 2.4D-17, 4.5D-17, 7.6D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044775 1 P s 1 0.298985 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.606183D+00 + MO Center= -5.6D-17, -5.2D-17, -3.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.644256 1 P px 7 0.575660 1 P pz + 6 0.497881 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.606183D+00 + MO Center= 3.6D-17, -1.6D-17, 4.1D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.735777 1 P px 6 -0.600347 1 P py + 7 -0.304221 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.606183D+00 + MO Center= 1.3D-17, -4.8D-18, 7.3D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.755249 1 P pz 6 -0.621316 1 P py + 5 -0.194682 1 P px + + Vector 6 Occ=1.000000D+00 E=-4.215985D-01 + MO Center= -5.0D-17, 1.7D-16, 4.6D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.579969 1 P s 4 -0.538499 1 P s + 2 0.357623 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.464797D-01 + MO Center= 4.0D-19, 7.1D-17, -3.8D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.583447 1 P pz 10 0.541113 1 P pz + 7 -0.210474 1 P pz + + Vector 8 Occ=0.000000D+00 E=-1.464797D-01 + MO Center= 4.2D-16, -3.8D-17, 1.6D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 -0.551774 1 P px 8 0.511739 1 P px + 5 -0.199048 1 P px 12 0.195906 1 P py + 9 -0.181692 1 P py + + Vector 9 Occ=0.000000D+00 E=-1.464797D-01 + MO Center= -2.2D-16, -4.2D-16, -2.4D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.554518 1 P py 9 0.514283 1 P py + 6 -0.200038 1 P py 11 -0.191434 1 P px + 8 0.177544 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.036879D-01 + MO Center= 9.0D-16, -1.0D-15, -8.8D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.225111 1 P pz 13 1.135309 1 P pz + 7 -0.312570 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.036879D-01 + MO Center= -3.9D-15, -1.6D-15, -2.9D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.146123 1 P px 11 1.062111 1 P px + 9 0.470262 1 P py 12 0.435792 1 P py + 5 -0.292417 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.036879D-01 + MO Center= -3.4D-15, 8.2D-15, -1.4D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.138087 1 P py 12 1.054664 1 P py + 8 -0.457395 1 P px 11 -0.423867 1 P px + 6 -0.290367 1 P py 10 -0.183977 1 P pz + 13 -0.170492 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.345710D-01 + MO Center= 6.0D-15, -5.4D-15, 1.0D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.813377 1 P s 3 1.510020 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.023100D-01 + MO Center= -6.8D-17, 2.2D-16, 2.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.938975 1 P dyy 19 -0.743634 1 P dzz + 14 -0.195341 1 P dxx 16 0.190262 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 7.023100D-01 + MO Center= 1.3D-16, -2.8D-17, 1.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.968744 1 P dxx 19 -0.650104 1 P dzz + 17 -0.318640 1 P dyy 16 0.180044 1 P dxz + 18 0.174963 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 7.023100D-01 + MO Center= -4.6D-17, -8.1D-17, 6.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.411559 1 P dyz 15 -0.989973 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 7.023100D-01 + MO Center= -1.7D-16, 1.1D-17, -5.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.645148 1 P dxz 15 -0.447046 1 P dxy + 18 -0.195160 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 7.023100D-01 + MO Center= -9.8D-17, -9.0D-17, -3.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.344749 1 P dxy 18 0.959528 1 P dyz + 16 0.465031 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.209476D+00 + MO Center= 9.1D-18, 1.6D-17, -1.7D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.889686 1 P s 14 2.589477 1 P dxx + 17 2.589477 1 P dyy 19 2.589477 1 P dzz + 2 0.627705 1 P s 1 0.203380 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 8 9 10 + overlap 1.000 1.000 0.990 0.835 0.826 0.998 0.971 0.969 0.972 0.882 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 18 16 17 19 + overlap 0.903 0.900 0.998 0.950 0.956 0.778 0.792 0.940 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7544 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.24E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.60E-2 2.62E-2 2.62E-2 2.63E-2 2.63E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.24 0.24 0.24 0.24 0.24 0.24 4.86E-2 0.0 0.0 0.0 +dft:xcrho 35 47 65 2.80E-2 3.10E-2 3.40E-2 3.15E-2 3.25E-2 3.38E-2 5.20E-4 0.0 0.0 0.0 +dft:tabcd 35 47 65 3.90E-2 4.37E-2 4.90E-2 4.19E-2 4.36E-2 4.60E-2 7.07E-4 0.0 0.0 0.0 +dft:ebf 35 47 65 1.60E-2 1.75E-2 2.00E-2 1.87E-2 1.95E-2 2.04E-2 3.13E-4 0.0 0.0 0.0 +dft:excf 35 47 65 0.11 0.11 0.11 0.10 0.11 0.11 1.73E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 7.50E-4 1.00E-3 7.13E-4 7.23E-4 7.34E-4 6.67E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 4.02E-5 4.34E-5 8.68E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 9.82E-4 9.83E-4 9.86E-4 9.86E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.40E-3 3.40E-3 3.40E-3 6.81E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.24 0.24 0.24 0.24 0.24 0.24 4.87E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 9.99E-4 1.00E-3 1.00E-3 2.14E-3 2.21E-3 2.23E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.00E-3 5.00E-3 5.87E-3 5.89E-3 5.89E-3 5.89E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.27 0.28 0.28 0.28 0.28 0.28 0.28 0.0 0.0 0.0 +dft:total 1 1 1 0.28 0.28 0.29 0.29 0.29 0.29 0.29 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F T 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F T T F 0.000000 1.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 T T F F F 1.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.000 + HCTH407+ Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 26.1 + Time prior to 1st pass: 26.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2335097642 -3.41D+02 3.22D-02 5.00D-02 26.1 + 6.22D-03 1.92D-02 + d= 0,ls=0.0,diis 2 -341.2606626938 -2.72D-02 9.52D-03 4.73D-03 26.2 + 8.06D-03 3.75D-03 + d= 0,ls=0.0,diis 3 -341.2635300448 -2.87D-03 2.14D-03 4.56D-04 26.2 + 2.36D-03 6.64D-04 + d= 0,ls=0.0,diis 4 -341.2639544991 -4.24D-04 9.96D-05 1.08D-06 26.3 + 2.21D-04 3.27D-06 + d= 0,ls=0.0,diis 5 -341.2639566432 -2.14D-06 7.32D-06 8.30D-09 26.3 + 2.35D-05 7.30D-08 + d= 0,ls=0.0,diis 6 -341.2639566703 -2.71D-08 6.60D-07 3.01D-11 26.4 + 5.92D-07 3.23D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.263956670326 + One electron energy = -471.712054206267 + Coulomb energy = 153.660561555898 + Exchange-Corr. energy = -23.212464019958 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999991764 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.632955D+01 + MO Center= 1.3D-18, 4.0D-18, -3.2D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996594 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.394154D+00 + MO Center= -3.4D-17, 8.5D-18, 3.2D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045239 1 P s 1 0.299152 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.617595D+00 + MO Center= -4.3D-17, 3.2D-17, -4.5D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.839936 1 P py 5 0.414190 1 P px + 7 0.340526 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.617595D+00 + MO Center= -2.7D-17, -2.0D-17, -3.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.726551 1 P pz 6 -0.515022 1 P py + 5 0.447079 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.617595D+00 + MO Center= 3.0D-17, -5.1D-18, -1.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.788398 1 P px 7 -0.590905 1 P pz + + Vector 6 Occ=1.000000D+00 E=-5.499263D-01 + MO Center= -1.2D-16, -1.4D-17, -1.3D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.598714 1 P s 4 -0.416850 1 P s + 2 0.353925 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.354308D-01 + MO Center= 8.5D-17, -4.0D-17, 4.2D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.646596 1 P pz 9 -0.356788 1 P py + 8 0.344942 1 P px 13 -0.246155 1 P pz + 7 -0.222648 1 P pz + + Vector 8 Occ=1.000000D+00 E=-2.354308D-01 + MO Center= 1.4D-16, 1.9D-16, -1.3D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.720712 1 P py 10 0.379120 1 P pz + 12 -0.274370 1 P py 6 -0.248170 1 P py + + Vector 9 Occ=1.000000D+00 E=-2.354308D-01 + MO Center= 9.5D-17, 2.2D-16, -1.4D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.737681 1 P px 10 -0.320236 1 P pz + 11 -0.280830 1 P px 5 -0.254012 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.131863D-01 + MO Center= 7.5D-17, -4.1D-17, -2.2D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.247971 1 P pz 10 1.077784 1 P pz + 7 -0.259214 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.131863D-01 + MO Center= -1.5D-16, 3.0D-16, -1.7D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.066933 1 P py 9 0.921434 1 P py + 11 -0.652504 1 P px 8 -0.563521 1 P px + 6 -0.221611 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.131863D-01 + MO Center= -3.2D-16, -2.3D-16, 1.3D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.064211 1 P px 8 0.919084 1 P px + 12 0.657343 1 P py 9 0.567701 1 P py + 5 -0.221046 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.492461D-01 + MO Center= 7.0D-17, 1.1D-16, 1.8D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.845101 1 P s 3 1.491933 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.514756D-01 + MO Center= 3.2D-17, 2.7D-16, 3.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.985767 1 P dyy 19 -0.637478 1 P dzz + 14 -0.348289 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 5.514756D-01 + MO Center= -4.5D-17, 3.2D-17, 3.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.935996 1 P dxx 19 -0.769790 1 P dzz + 17 -0.166206 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 5.514756D-01 + MO Center= 2.0D-16, 6.5D-16, 2.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.562403 1 P dxy 16 0.703169 1 P dxz + 18 -0.252297 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.514756D-01 + MO Center= 9.1D-17, 3.3D-16, -9.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.549056 1 P dyz 16 0.765107 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 5.514756D-01 + MO Center= 5.8D-17, 1.2D-16, -3.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.384745 1 P dxz 15 -0.740411 1 P dxy + 18 -0.729973 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.147004D+00 + MO Center= -2.7D-17, -3.6D-17, 1.4D-18, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.892357 1 P s 14 2.589756 1 P dxx + 17 2.589756 1 P dyy 19 2.589756 1 P dzz + 2 0.630938 1 P s 1 0.203841 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.631689D+01 + MO Center= -4.6D-18, -1.0D-18, 1.9D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996632 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.388886D+00 + MO Center= -4.8D-17, -5.0D-17, -8.6D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045274 1 P s 1 0.299091 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.604489D+00 + MO Center= -1.6D-17, -8.9D-18, -9.3D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.752601 1 P px 6 -0.610475 1 P py + 7 -0.235676 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.604489D+00 + MO Center= 2.7D-17, 9.2D-17, 2.8D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.788102 1 P py 5 0.593172 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.604489D+00 + MO Center= 1.3D-17, -3.2D-17, 2.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.957818 1 P pz 5 0.276351 1 P px + + Vector 6 Occ=1.000000D+00 E=-4.171894D-01 + MO Center= -1.7D-17, -5.2D-17, 3.3D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.561731 1 P s 4 -0.558907 1 P s + 2 0.356205 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.470048D-01 + MO Center= -2.2D-18, -1.7D-16, -8.3D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.458582 1 P py 13 0.400001 1 P pz + 9 -0.393697 1 P py 10 -0.343404 1 P pz + 6 0.155237 1 P py + + Vector 8 Occ=0.000000D+00 E=-1.470048D-01 + MO Center= -4.5D-17, 1.8D-16, -2.2D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.444526 1 P pz 12 -0.397437 1 P py + 10 -0.381630 1 P pz 9 0.341203 1 P py + 7 0.150479 1 P pz + + Vector 9 Occ=0.000000D+00 E=-1.470048D-01 + MO Center= -6.7D-17, -3.6D-17, -1.7D-18, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.595249 1 P px 8 -0.511027 1 P px + 5 0.201501 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.076239D-01 + MO Center= -1.4D-15, -1.2D-15, -4.9D-15, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.173656 1 P pz 13 1.068897 1 P pz + 8 0.337665 1 P px 11 0.307525 1 P px + 7 -0.300395 1 P pz 9 0.266610 1 P py + 12 0.242813 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.076239D-01 + MO Center= 2.0D-15, -3.1D-15, 2.3D-16, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.033117 1 P py 12 0.940903 1 P py + 8 -0.702982 1 P px 11 -0.640235 1 P px + 6 -0.264425 1 P py 5 0.179927 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.076239D-01 + MO Center= 8.5D-15, 5.7D-15, -3.7D-15, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.976916 1 P px 11 0.889718 1 P px + 9 0.651271 1 P py 12 0.593140 1 P py + 10 -0.429006 1 P pz 13 -0.390714 1 P pz + 5 -0.250040 1 P px 6 -0.166692 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.254848D-01 + MO Center= -8.8D-15, -1.3D-15, 8.7D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.807178 1 P s 3 1.495516 1 P s + 14 -0.153949 1 P dxx 17 -0.153949 1 P dyy + 19 -0.153949 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 7.091018D-01 + MO Center= 4.1D-17, 4.8D-17, -1.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.297343 1 P dyz 16 1.146423 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 7.091018D-01 + MO Center= -1.1D-16, -1.8D-16, 1.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.964495 1 P dyy 19 -0.706772 1 P dzz + 14 -0.257724 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 7.091018D-01 + MO Center= -2.0D-16, -2.3D-16, 6.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.680197 1 P dxy 14 -0.211758 1 P dxx + 19 0.167177 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 7.091018D-01 + MO Center= -2.4D-16, 9.6D-19, -3.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.942446 1 P dxx 19 -0.684865 1 P dzz + 15 0.389247 1 P dxy 17 -0.257581 1 P dyy + + Vector 18 Occ=0.000000D+00 E= 7.091018D-01 + MO Center= -1.2D-16, 9.4D-17, -3.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.288336 1 P dxz 18 -1.143484 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.213829D+00 + MO Center= 1.7D-17, 1.2D-17, 1.4D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.895120 1 P s 14 2.588937 1 P dxx + 17 2.588937 1 P dyy 19 2.588937 1 P dzz + 2 0.627530 1 P s 1 0.203516 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 8 7 9 10 + overlap 1.000 1.000 0.863 0.840 0.829 0.997 0.922 0.943 0.945 0.887 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 17 16 14 18 19 + overlap 0.967 0.886 0.997 0.994 0.973 0.837 0.961 0.836 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7562 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.66E-4 2.68E-4 2.70E-4 4.51E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.57E-2 2.60E-2 2.61E-2 2.61E-2 2.61E-2 2.61E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.29 0.29 0.29 0.29 0.29 0.29 4.85E-2 0.0 0.0 0.0 +dft:xcrho 48 57 66 3.40E-2 3.72E-2 4.10E-2 3.75E-2 3.89E-2 4.03E-2 6.11E-4 0.0 0.0 0.0 +dft:tabcd 48 57 66 4.80E-2 5.10E-2 5.40E-2 4.97E-2 5.19E-2 5.50E-2 8.33E-4 0.0 0.0 0.0 +dft:ebf 48 57 66 2.00E-2 2.47E-2 2.90E-2 2.28E-2 2.36E-2 2.46E-2 3.73E-4 0.0 0.0 0.0 +dft:excf 48 57 66 0.12 0.13 0.14 0.13 0.13 0.14 2.05E-3 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 7.50E-4 1.00E-3 8.59E-4 8.60E-4 8.62E-4 6.63E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.43E-5 4.66E-5 5.01E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.17E-3 1.18E-3 1.18E-3 9.81E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 4.06E-3 4.07E-3 4.07E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.29 0.29 0.29 0.29 0.29 0.29 4.86E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.25E-3 4.00E-3 2.58E-3 2.65E-3 2.68E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.75E-3 6.00E-3 5.78E-3 5.79E-3 5.80E-3 5.80E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.33 0.33 0.33 0.33 0.33 0.33 0.33 0.0 0.0 0.0 +dft:total 1 1 1 0.33 0.33 0.34 0.34 0.34 0.34 0.34 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.51D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F T 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F T T F 0.000000 1.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 T T F F F 1.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.000 + HCTHP1/4 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 26.4 + Time prior to 1st pass: 26.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1626542244 -3.41D+02 3.08D-02 6.15D-02 26.5 + 1.20D-02 4.05D-02 + d= 0,ls=0.0,diis 2 -341.1834751129 -2.08D-02 1.26D-02 7.30D-03 26.5 + 9.57D-03 4.93D-03 + d= 0,ls=0.0,diis 3 -341.1885578009 -5.08D-03 3.07D-03 9.28D-04 26.6 + 1.93D-03 6.08D-04 + d= 0,ls=0.0,diis 4 -341.1890848697 -5.27D-04 9.82D-05 4.78D-07 26.6 + 6.53D-05 2.85D-07 + d= 0,ls=0.0,diis 5 -341.1890853693 -5.00D-07 2.14D-06 1.42D-09 26.7 + 1.12D-05 5.85D-09 + d= 0,ls=0.0,diis 6 -341.1890853732 -3.90D-09 4.11D-08 8.80D-13 26.7 + 2.39D-07 2.98D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.189085373157 + One electron energy = -471.623436099441 + Coulomb energy = 153.550129182844 + Exchange-Corr. energy = -23.115778456560 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990626 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.621702D+01 + MO Center= -1.7D-19, 1.3D-18, -2.0D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996421 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.383825D+00 + MO Center= -7.1D-17, 4.0D-17, -9.3D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042114 1 P s 1 0.298479 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.614898D+00 + MO Center= 8.7D-18, -2.4D-17, 1.9D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.717627 1 P py 5 0.566479 1 P px + 7 0.393278 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.614898D+00 + MO Center= -1.7D-18, -3.6D-17, 1.3D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.896373 1 P pz 6 -0.424064 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.614898D+00 + MO Center= 7.2D-17, -6.8D-17, 2.5D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.813889 1 P px 6 -0.543816 1 P py + 7 -0.180009 1 P pz + + Vector 6 Occ=1.000000D+00 E=-5.802837D-01 + MO Center= 2.2D-16, 4.3D-16, 1.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.610029 1 P s 4 -0.426033 1 P s + 2 0.358523 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.682298D-01 + MO Center= 4.8D-16, -5.7D-16, -7.7D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.643582 1 P py 8 -0.464654 1 P px + 12 -0.265486 1 P py 6 -0.224965 1 P py + 11 0.191676 1 P px 5 0.162421 1 P px + + Vector 8 Occ=1.000000D+00 E=-2.682298D-01 + MO Center= -1.6D-16, 1.5D-16, -1.2D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.648730 1 P px 9 0.464676 1 P py + 11 -0.267610 1 P px 5 -0.226765 1 P px + 12 -0.191685 1 P py 6 -0.162429 1 P py + + Vector 9 Occ=1.000000D+00 E=-2.682298D-01 + MO Center= 4.6D-16, 8.9D-17, 1.8D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.793310 1 P pz 13 -0.327251 1 P pz + 7 -0.277303 1 P pz + + Vector 10 Occ=0.000000D+00 E= 1.687215D-01 + MO Center= -8.3D-17, 8.7D-15, -5.7D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.245920 1 P py 9 1.092461 1 P py + 6 -0.266093 1 P py + + Vector 11 Occ=0.000000D+00 E= 1.687215D-01 + MO Center= -1.2D-15, -9.0D-17, 6.6D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.160279 1 P px 8 1.017369 1 P px + 13 -0.461094 1 P pz 10 -0.404302 1 P pz + 5 -0.247802 1 P px + + Vector 12 Occ=0.000000D+00 E= 1.687215D-01 + MO Center= -1.9D-15, -2.5D-16, -4.9D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.157554 1 P pz 10 1.014980 1 P pz + 11 0.461130 1 P px 8 0.404334 1 P px + 7 -0.247220 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.049152D-01 + MO Center= 3.1D-15, -8.2D-15, 5.0D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.842984 1 P s 3 1.507905 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.215856D-01 + MO Center= 3.4D-16, 2.0D-16, 6.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.421547 1 P dxy 18 0.523784 1 P dyz + 14 0.469326 1 P dxx 17 -0.334772 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.215856D-01 + MO Center= -8.4D-17, 7.2D-17, 1.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.908223 1 P dyy 15 0.573652 1 P dxy + 14 -0.546271 1 P dxx 18 0.381470 1 P dyz + 19 -0.361952 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 5.215856D-01 + MO Center= -2.8D-16, 1.4D-16, 1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.919725 1 P dzz 14 -0.692617 1 P dxx + 15 0.482519 1 P dxy 17 -0.227108 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 5.215856D-01 + MO Center= 1.5D-16, -3.4D-16, 1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.478505 1 P dyz 16 -0.713637 1 P dxz + 15 -0.539999 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.215856D-01 + MO Center= 3.2D-16, 3.3D-16, -8.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.571517 1 P dxz 18 0.617760 1 P dyz + 15 -0.354548 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.106612D+00 + MO Center= -9.5D-17, 1.2D-16, -3.6D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.887306 1 P s 14 2.590217 1 P dxx + 17 2.590217 1 P dyy 19 2.590217 1 P dzz + 2 0.633090 1 P s 1 0.204575 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.620496D+01 + MO Center= 1.1D-18, 5.3D-19, 1.4D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996455 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.373771D+00 + MO Center= 1.0D-17, 2.5D-17, -5.7D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042048 1 P s 1 0.298386 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.598944D+00 + MO Center= 2.1D-17, -2.1D-17, -7.0D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.941699 1 P py 5 -0.315502 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.598944D+00 + MO Center= -5.8D-18, -2.9D-17, 2.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.740641 1 P pz 5 -0.611450 1 P px + 6 -0.263632 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.598944D+00 + MO Center= 2.2D-17, -1.6D-17, 3.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.720076 1 P px 7 0.661656 1 P pz + 6 0.188744 1 P py + + Vector 6 Occ=1.000000D+00 E=-4.375141D-01 + MO Center= 2.4D-16, 4.6D-17, -7.6D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.670599 1 P s 4 -0.473209 1 P s + 2 0.366390 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.395284D-01 + MO Center= -5.7D-17, -8.8D-17, 3.7D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.663023 1 P py 12 -0.429985 1 P py + 6 -0.240967 1 P py 8 0.163220 1 P px + + Vector 8 Occ=0.000000D+00 E=-1.395284D-01 + MO Center= -1.2D-16, 1.3D-17, 2.5D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.682779 1 P pz 13 -0.442798 1 P pz + 7 -0.248147 1 P pz + + Vector 9 Occ=0.000000D+00 E=-1.395284D-01 + MO Center= -1.7D-16, 1.3D-17, -9.0D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.670161 1 P px 11 -0.434615 1 P px + 5 -0.243562 1 P px 9 -0.163892 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.417459D-01 + MO Center= 1.9D-16, 3.9D-16, 1.4D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.178718 1 P py 9 1.134878 1 P py + 6 -0.283306 1 P py 11 0.207729 1 P px + 8 0.200003 1 P px 13 0.186722 1 P pz + 10 0.179777 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.417459D-01 + MO Center= 3.7D-15, -2.9D-16, -2.6D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.998735 1 P px 8 0.961588 1 P px + 13 -0.682133 1 P pz 10 -0.656762 1 P pz + 5 -0.240046 1 P px 7 0.163951 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.417459D-01 + MO Center= -2.5D-15, 9.1D-16, -3.9D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.983475 1 P pz 10 0.946896 1 P pz + 11 0.653278 1 P px 8 0.628980 1 P px + 12 -0.270923 1 P py 9 -0.260846 1 P py + 7 -0.236379 1 P pz 5 -0.157016 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.815703D-01 + MO Center= -1.4D-15, -1.3D-15, 6.0D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.831418 1 P s 3 1.556041 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.836808D-01 + MO Center= 5.5D-17, -2.5D-18, 4.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.069227 1 P dxz 19 -0.702248 1 P dzz + 18 -0.453109 1 P dyz 15 0.413229 1 P dxy + 14 0.368670 1 P dxx 17 0.333578 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.836808D-01 + MO Center= -1.1D-16, 4.0D-16, 2.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.988128 1 P dxy 17 -0.735782 1 P dyy + 19 0.509111 1 P dzz 16 0.438247 1 P dxz + 18 -0.357271 1 P dyz 14 0.226671 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 6.836808D-01 + MO Center= -4.9D-16, 1.4D-16, -1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.284585 1 P dxy 17 0.537158 1 P dyy + 14 -0.518583 1 P dxx 16 -0.482505 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 6.836808D-01 + MO Center= -2.1D-16, -9.4D-18, 8.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.007202 1 P dxz 14 -0.737408 1 P dxx + 19 0.496454 1 P dzz 15 -0.393523 1 P dxy + 18 -0.366183 1 P dyz 17 0.240955 1 P dyy + + Vector 18 Occ=0.000000D+00 E= 6.836808D-01 + MO Center= -2.8D-17, 7.4D-18, -2.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.591085 1 P dyz 16 0.646085 1 P dxz + 15 0.218695 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.184990D+00 + MO Center= 2.2D-17, 9.1D-17, -4.3D-17, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.868182 1 P s 14 2.590953 1 P dxx + 17 2.590953 1 P dyy 19 2.590953 1 P dzz + 2 0.627561 1 P s 1 0.202868 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 9 7 8 10 + overlap 1.000 1.000 0.811 0.835 0.789 1.000 0.754 0.753 0.993 0.954 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 16 14 18 18 19 + overlap 0.970 0.933 1.000 0.605 0.748 0.596 0.593 0.643 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7509 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.81E-4 2.82E-4 2.85E-4 4.75E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.52E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.29 0.29 0.29 0.29 0.29 0.29 4.83E-2 0.0 0.0 0.0 +dft:xcrho 42 57 72 3.40E-2 3.72E-2 4.60E-2 3.73E-2 3.90E-2 4.16E-2 5.78E-4 0.0 0.0 0.0 +dft:tabcd 42 57 72 5.00E-2 5.12E-2 5.30E-2 5.03E-2 5.18E-2 5.32E-2 7.38E-4 0.0 0.0 0.0 +dft:ebf 42 57 72 1.80E-2 2.00E-2 2.20E-2 2.33E-2 2.36E-2 2.39E-2 3.32E-4 0.0 0.0 0.0 +dft:excf 42 57 72 0.13 0.13 0.14 0.13 0.13 0.14 1.90E-3 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 8.60E-4 8.62E-4 8.64E-4 6.65E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.27E-5 4.54E-5 4.89E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 1.18E-3 1.18E-3 1.18E-3 9.81E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 3.50E-3 4.00E-3 4.06E-3 4.06E-3 4.06E-3 6.77E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.29 0.29 0.29 0.29 0.29 0.29 4.84E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.75E-3 2.00E-3 2.56E-3 2.64E-3 2.67E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.00E-3 6.00E-3 5.93E-3 5.95E-3 5.96E-3 5.96E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.32 0.33 0.33 0.33 0.33 0.33 0.33 0.0 0.0 0.0 +dft:total 1 1 1 0.33 0.33 0.33 0.34 0.34 0.34 0.34 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.51D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F T T F 0.000000 1.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 T T F F F 1.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PKZB metaGGA Exchange Functional 1.000 + PKZB99 metaGGA Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 26.8 + Time prior to 1st pass: 26.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.7909113614 -3.41D+02 2.56D-02 3.69D-02 26.8 + 4.36D-03 1.75D-02 + d= 0,ls=0.0,diis 2 -340.8067326679 -1.58D-02 9.04D-03 3.84D-03 26.9 + 5.69D-03 2.37D-03 + d= 0,ls=0.0,diis 3 -340.8094887064 -2.76D-03 2.19D-03 4.58D-04 26.9 + 9.40D-04 2.58D-04 + d= 0,ls=0.0,diis 4 -340.8097369522 -2.48D-04 3.80D-05 1.01D-07 27.0 + 1.22D-04 7.12D-07 + d= 0,ls=0.0,diis 5 -340.8097372869 -3.35D-07 3.65D-06 1.64D-09 27.0 + 1.33D-05 8.88D-09 + d= 0,ls=0.0,diis 6 -340.8097372908 -3.89D-09 1.23D-07 2.08D-12 27.1 + 2.80D-07 5.72D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -340.809737290772 + One electron energy = -471.311245200706 + Coulomb energy = 153.214646414342 + Exchange-Corr. energy = -22.713138504408 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989562 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.634477D+01 + MO Center= -2.3D-18, 2.4D-18, -1.2D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996768 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.366420D+00 + MO Center= 3.4D-16, 4.1D-16, 1.3D-15, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044265 1 P s 1 0.298466 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.558343D+00 + MO Center= 3.3D-16, 8.6D-17, -1.1D-15, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.944665 1 P pz 5 -0.310870 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.558343D+00 + MO Center= -7.9D-16, -1.0D-17, -2.4D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.944658 1 P px 7 0.308344 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.558343D+00 + MO Center= 9.7D-18, -5.6D-16, 1.8D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.992841 1 P py + + Vector 6 Occ=1.000000D+00 E=-5.403039D-01 + MO Center= 7.9D-16, 4.2D-15, 3.7D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.569576 1 P s 4 -0.447001 1 P s + 2 0.353257 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.280442D-01 + MO Center= -1.1D-15, -3.1D-15, -1.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.674158 1 P py 10 0.393118 1 P pz + 12 -0.299149 1 P py 6 -0.236954 1 P py + 13 -0.174441 1 P pz + + Vector 8 Occ=1.000000D+00 E=-2.280442D-01 + MO Center= -6.5D-17, 5.7D-16, 1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.778614 1 P px 11 -0.345500 1 P px + 5 -0.273669 1 P px + + Vector 9 Occ=1.000000D+00 E=-2.280442D-01 + MO Center= 1.6D-15, 8.6D-16, -2.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.676557 1 P pz 9 -0.389882 1 P py + 13 -0.300213 1 P pz 7 -0.237797 1 P pz + 12 0.173005 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.178446D-01 + MO Center= 1.3D-15, -1.7D-15, 3.2D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.154468 1 P pz 10 1.026782 1 P pz + 11 0.354392 1 P px 8 0.315196 1 P px + 12 -0.297661 1 P py 9 -0.264739 1 P py + 7 -0.251030 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.178446D-01 + MO Center= -5.2D-14, -1.4D-13, -2.0D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.154654 1 P py 9 1.026947 1 P py + 11 0.431852 1 P px 8 0.384088 1 P px + 6 -0.251070 1 P py 13 0.165141 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.178446D-01 + MO Center= 8.7D-14, -2.9D-14, -3.4D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.111262 1 P px 8 0.988354 1 P px + 13 -0.432347 1 P pz 10 -0.384529 1 P pz + 12 -0.353788 1 P py 9 -0.314658 1 P py + 5 -0.241635 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.532811D-01 + MO Center= -3.6D-14, 1.6D-13, 5.2D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.838034 1 P s 3 1.498855 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.711270D-01 + MO Center= -8.1D-16, 1.6D-15, -1.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.995999 1 P dyy 19 -0.504547 1 P dzz + 14 -0.491452 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 5.711270D-01 + MO Center= -1.2D-15, 8.1D-16, 3.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.851958 1 P dxz 15 0.820113 1 P dxy + 14 -0.635977 1 P dxx 19 0.628151 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 5.711270D-01 + MO Center= 6.9D-16, -1.6D-16, -1.7D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.447722 1 P dxz 14 -0.476494 1 P dxx + 19 0.417186 1 P dzz 18 0.289882 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.711270D-01 + MO Center= 1.8D-15, 1.1D-15, 2.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.510546 1 P dxy 19 -0.411825 1 P dzz + 14 0.351797 1 P dxx 16 0.330974 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 5.711270D-01 + MO Center= -1.1D-17, 1.1D-15, -1.5D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.700710 1 P dyz 16 -0.245300 1 P dxz + 15 -0.158039 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.194428D+00 + MO Center= 1.1D-16, 4.9D-16, -2.1D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.893564 1 P s 14 2.589697 1 P dxx + 17 2.589697 1 P dyy 19 2.589697 1 P dzz + 2 0.632464 1 P s 1 0.204057 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.633369D+01 + MO Center= -2.7D-18, -3.7D-19, 6.0D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996802 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.360559D+00 + MO Center= 4.1D-16, 4.3D-17, -2.5D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043908 1 P s 1 0.298277 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.544847D+00 + MO Center= -2.2D-17, 6.3D-18, -3.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.589817 1 P pz 6 0.577794 1 P py + 5 0.556701 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.544847D+00 + MO Center= -3.8D-16, 1.2D-16, 2.5D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.812098 1 P px 7 -0.516970 1 P pz + 6 -0.254724 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.544847D+00 + MO Center= -4.3D-17, -9.2D-17, -2.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.770010 1 P py 7 -0.613599 1 P pz + + Vector 6 Occ=1.000000D+00 E=-4.350112D-01 + MO Center= -2.8D-16, -1.6D-14, 7.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.575330 1 P s 4 -0.475784 1 P s + 2 0.354873 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.303644D-01 + MO Center= -5.4D-15, 4.1D-15, -5.9D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.473859 1 P pz 8 0.442742 1 P px + 13 -0.287393 1 P pz 9 -0.282810 1 P py + 11 -0.268520 1 P px 7 -0.171146 1 P pz + 12 0.171522 1 P py 5 -0.159907 1 P px + + Vector 8 Occ=0.000000D+00 E=-1.303644D-01 + MO Center= 5.6D-15, 1.3D-14, -8.6D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.616458 1 P py 12 -0.373878 1 P py + 8 0.344042 1 P px 6 -0.222649 1 P py + 11 -0.208660 1 P px + + Vector 9 Occ=0.000000D+00 E=-1.303644D-01 + MO Center= 1.7D-15, -1.1D-15, -2.4D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.523300 1 P pz 8 -0.431461 1 P px + 13 -0.317378 1 P pz 11 0.261679 1 P px + 9 0.201353 1 P py 7 -0.189003 1 P pz + 5 0.155833 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.664176D-01 + MO Center= 6.1D-14, 7.2D-14, 3.0D-14, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.878988 1 P py 9 0.834070 1 P py + 11 0.753084 1 P px 8 0.714601 1 P px + 13 0.379117 1 P pz 10 0.359744 1 P pz + 6 -0.207446 1 P py 5 -0.177732 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.664176D-01 + MO Center= -3.0D-14, 4.7D-14, -4.6D-14, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.787491 1 P pz 12 0.776651 1 P py + 10 -0.747249 1 P pz 9 0.736963 1 P py + 11 -0.510056 1 P px 8 -0.483991 1 P px + 7 0.185852 1 P pz 6 -0.183294 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.664176D-01 + MO Center= -2.2D-14, 1.2D-14, 2.3D-14, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.848301 1 P pz 11 -0.810057 1 P px + 10 0.804951 1 P pz 8 -0.768662 1 P px + 12 0.328146 1 P py 9 0.311377 1 P py + 7 -0.200204 1 P pz 5 0.191178 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.263923D-01 + MO Center= -9.1D-15, -1.3D-13, -5.4D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.830792 1 P s 3 1.515964 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.905293D-01 + MO Center= -1.7D-16, -5.5D-17, -2.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.857676 1 P dzz 14 -0.763731 1 P dxx + 15 -0.413081 1 P dxy 16 -0.396129 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 6.905293D-01 + MO Center= 2.2D-15, -2.5D-15, 1.8D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.118488 1 P dxy 18 0.779478 1 P dyz + 17 -0.571832 1 P dyy 19 0.440999 1 P dzz + 16 0.253415 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.905293D-01 + MO Center= -2.5D-16, -3.2D-16, -1.4D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.529822 1 P dyz 15 -0.545141 1 P dxy + 16 -0.361231 1 P dxz 17 0.276185 1 P dyy + 19 -0.166133 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 6.905293D-01 + MO Center= -3.0D-15, -7.1D-16, -7.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.305267 1 P dxz 15 -0.950742 1 P dxy + 17 -0.349308 1 P dyy 19 0.189053 1 P dzz + 14 0.160255 1 P dxx 18 0.159659 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 6.905293D-01 + MO Center= -8.2D-16, 3.5D-16, 6.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.971933 1 P dxz 17 0.682560 1 P dyy + 15 0.614214 1 P dxy 14 -0.601502 1 P dxx + + Vector 19 Occ=0.000000D+00 E= 3.270538D+00 + MO Center= 1.0D-16, -4.1D-16, -8.5D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.888666 1 P s 14 2.590046 1 P dxx + 17 2.590046 1 P dyy 19 2.590046 1 P dzz + 2 0.631605 1 P s 1 0.203759 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 8 9 7 11 + overlap 1.000 1.000 0.737 0.681 0.730 1.000 0.745 0.592 0.819 0.870 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 15 14 18 14 16 19 + overlap 0.924 0.911 1.000 0.635 0.680 0.695 0.675 0.936 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.66E-4 2.68E-4 2.70E-4 4.50E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.10E-2 2.42E-2 2.60E-2 2.68E-2 2.68E-2 2.68E-2 2.68E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.29 0.30 0.30 0.30 0.30 0.30 5.02E-2 0.0 0.0 0.0 +dft:xcrho 48 57 72 8.90E-2 9.52E-2 0.10 9.30E-2 9.57E-2 0.10 1.38E-3 0.0 0.0 0.0 +dft:tabcd 48 57 72 5.60E-2 5.90E-2 6.10E-2 5.81E-2 6.01E-2 6.33E-2 8.79E-4 0.0 0.0 0.0 +dft:ebf 48 57 72 1.90E-2 2.27E-2 2.60E-2 2.31E-2 2.38E-2 2.49E-2 3.46E-4 0.0 0.0 0.0 +dft:excf 48 57 72 7.30E-2 7.55E-2 7.90E-2 7.24E-2 7.52E-2 7.73E-2 1.07E-3 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 7.50E-4 1.00E-3 8.58E-4 8.61E-4 8.62E-4 6.63E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.66E-5 4.89E-5 8.15E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.20E-3 1.20E-3 1.20E-3 1.00E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.00E-3 4.00E-3 4.09E-3 4.09E-3 4.09E-3 6.82E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.29 0.30 0.30 0.30 0.30 0.30 5.04E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.00E-3 5.00E-3 2.61E-3 2.69E-3 2.71E-3 2.98E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.75E-3 6.00E-3 6.02E-3 6.03E-3 6.04E-3 6.04E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.33 0.33 0.34 0.34 0.34 0.34 0.34 0.0 0.0 0.0 +dft:total 1 1 1 0.34 0.34 0.34 0.35 0.35 0.35 0.35 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 7.56D-05s + + + Task times cpu: 0.3s wall: 0.4s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 1.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + TPSS metaGGA Exchange Functional 1.000 + TPSS03 metaGGA Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 27.1 + Time prior to 1st pass: 27.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2171770101 -3.41D+02 2.72D-02 3.59D-02 27.2 + 5.99D-03 1.38D-02 + d= 0,ls=0.0,diis 2 -341.2342880093 -1.71D-02 9.59D-03 4.88D-03 27.2 + 6.35D-03 2.95D-03 + d= 0,ls=0.0,diis 3 -341.2377514388 -3.46D-03 1.77D-03 3.24D-04 27.3 + 1.02D-03 2.38D-04 + d= 0,ls=0.0,diis 4 -341.2379201978 -1.69D-04 2.03D-05 4.12D-08 27.3 + 3.59D-05 5.92D-08 + d= 0,ls=0.0,diis 5 -341.2379202370 -3.92D-08 1.19D-06 1.80D-10 27.4 + 2.87D-06 4.74D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.237920236988 + One electron energy = -471.421016015804 + Coulomb energy = 153.333994362839 + Exchange-Corr. energy = -23.150898584022 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989885 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.665709D+01 + MO Center= -5.8D-18, -2.3D-18, -4.0D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996967 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.407592D+00 + MO Center= 1.8D-16, -7.1D-17, 6.2D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043976 1 P s 1 0.297931 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.590047D+00 + MO Center= 4.4D-17, 2.4D-17, -1.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.875932 1 P py 5 0.469641 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.590047D+00 + MO Center= -2.1D-16, 1.1D-16, -1.2D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.803957 1 P px 7 0.422390 1 P pz + 6 -0.406900 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.590047D+00 + MO Center= 1.3D-16, -1.2D-16, -3.6D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.899670 1 P pz 5 -0.351310 1 P px + 6 0.239798 1 P py + + Vector 6 Occ=1.000000D+00 E=-5.550838D-01 + MO Center= 1.4D-14, -2.1D-15, 9.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.596475 1 P s 4 -0.439841 1 P s + 2 0.356157 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.361046D-01 + MO Center= -5.1D-15, 5.8D-15, -8.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.583780 1 P pz 8 0.442333 1 P px + 9 -0.288767 1 P py 13 -0.253613 1 P pz + 7 -0.205178 1 P pz 11 -0.192164 1 P px + 5 -0.155464 1 P px + + Vector 8 Occ=1.000000D+00 E=-2.361046D-01 + MO Center= -2.3D-15, -1.5D-15, 1.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.650961 1 P px 10 -0.385086 1 P pz + 11 -0.282799 1 P px 5 -0.228790 1 P px + 9 0.218638 1 P py 13 0.167294 1 P pz + + Vector 9 Occ=1.000000D+00 E=-2.361046D-01 + MO Center= 1.3D-15, -2.9D-16, 1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.699039 1 P py 10 0.361598 1 P pz + 12 -0.303685 1 P py 6 -0.245687 1 P py + 13 -0.157090 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.096270D-01 + MO Center= 5.7D-15, -2.1D-15, 1.5D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.167873 1 P pz 10 1.034375 1 P pz + 11 0.350923 1 P px 8 0.310809 1 P px + 7 -0.252831 1 P pz 12 -0.252074 1 P py + 9 -0.223260 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.096270D-01 + MO Center= -1.4D-14, 5.7D-14, 1.7D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.172180 1 P py 9 1.038189 1 P py + 13 0.330863 1 P pz 10 0.293042 1 P pz + 11 -0.259115 1 P px 6 -0.253763 1 P py + 8 -0.229496 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.096270D-01 + MO Center= -6.3D-14, -1.9D-14, 1.6D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.166332 1 P px 8 1.033009 1 P px + 12 0.336257 1 P py 9 0.297820 1 P py + 13 -0.277881 1 P pz 5 -0.252497 1 P px + 10 -0.246117 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.521238D-01 + MO Center= 7.1D-14, -3.7D-14, -4.4D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839737 1 P s 3 1.511791 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.789128D-01 + MO Center= -2.3D-15, -8.3D-16, -4.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.964741 1 P dyy 14 -0.649981 1 P dxx + 19 -0.314760 1 P dzz 15 0.282302 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 5.789128D-01 + MO Center= 1.7D-15, 1.4D-15, -1.4D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.784496 1 P dzz 15 -0.702133 1 P dxy + 14 -0.667362 1 P dxx 18 -0.563741 1 P dyz + 16 -0.200382 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.789128D-01 + MO Center= -2.8D-15, 3.2D-15, -1.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.209589 1 P dxy 16 -0.822461 1 P dxz + 18 0.590258 1 P dyz 19 0.409208 1 P dzz + 14 -0.253831 1 P dxx 17 -0.155377 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 5.789128D-01 + MO Center= -2.6D-15, -1.2D-15, -3.7D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.496962 1 P dxz 15 0.655831 1 P dxy + 19 0.329414 1 P dzz 14 -0.178040 1 P dxx + 17 -0.151374 1 P dyy + + Vector 18 Occ=0.000000D+00 E= 5.789128D-01 + MO Center= 1.8D-16, -2.9D-15, -1.5D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.522762 1 P dyz 15 -0.730818 1 P dxy + 16 0.197486 1 P dxz 14 -0.189800 1 P dxx + + Vector 19 Occ=0.000000D+00 E= 3.190189D+00 + MO Center= 9.8D-17, -6.4D-17, -2.2D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.887615 1 P s 14 2.590159 1 P dxx + 17 2.590159 1 P dyy 19 2.590159 1 P dzz + 2 0.631282 1 P s 1 0.203354 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.664452D+01 + MO Center= 8.9D-19, -9.8D-19, -2.2D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996993 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.396328D+00 + MO Center= -2.0D-16, 3.7D-16, 4.3D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044248 1 P s 1 0.297965 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.573672D+00 + MO Center= -2.7D-17, -1.2D-17, -7.0D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.752718 1 P px 6 0.627729 1 P py + 7 -0.176348 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.573672D+00 + MO Center= 3.2D-16, -5.0D-16, -3.5D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.719057 1 P py 7 0.489331 1 P pz + 5 -0.485016 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.573672D+00 + MO Center= -8.2D-17, 9.0D-17, -2.5D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.849225 1 P pz 5 0.435778 1 P px + 6 -0.283974 1 P py + + Vector 6 Occ=1.000000D+00 E=-4.370459D-01 + MO Center= -5.8D-15, 5.3D-15, -1.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.616656 1 P s 4 -0.482701 1 P s + 2 0.359492 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.347687D-01 + MO Center= -1.6D-15, -4.5D-16, -4.6D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.611909 1 P py 12 -0.396735 1 P py + 10 0.317527 1 P pz 6 -0.222667 1 P py + 13 -0.205871 1 P pz + + Vector 8 Occ=0.000000D+00 E=-1.347687D-01 + MO Center= -2.2D-15, 1.0D-15, -7.8D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.548132 1 P pz 13 -0.355384 1 P pz + 8 -0.321434 1 P px 9 -0.268984 1 P py + 11 0.208404 1 P px 7 -0.199460 1 P pz + 12 0.174397 1 P py + + Vector 9 Occ=0.000000D+00 E=-1.347687D-01 + MO Center= 2.7D-15, 6.1D-16, 4.3D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.609866 1 P px 11 -0.395410 1 P px + 10 0.273585 1 P pz 5 -0.221924 1 P px + 13 -0.177380 1 P pz 9 -0.171278 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.579047D-01 + MO Center= -4.8D-14, 3.1D-14, 4.1D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.816553 1 P px 8 0.786137 1 P px + 13 -0.731705 1 P pz 10 -0.704449 1 P pz + 12 -0.515080 1 P py 9 -0.495893 1 P py + 5 -0.196286 1 P px 7 0.175889 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.579047D-01 + MO Center= -4.4D-15, 5.0D-14, -4.0D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.956293 1 P py 9 0.920672 1 P py + 13 -0.741118 1 P pz 10 -0.713512 1 P pz + 6 -0.229877 1 P py 7 0.178152 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.579047D-01 + MO Center= -1.8D-14, -9.8D-15, -1.2D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.892745 1 P px 8 0.859490 1 P px + 13 0.618717 1 P pz 10 0.595670 1 P pz + 12 0.536335 1 P py 9 0.516357 1 P py + 5 -0.214601 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.028583D-01 + MO Center= 6.9D-14, -7.0D-14, 7.9D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.828990 1 P s 3 1.525803 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.991760D-01 + MO Center= 4.6D-16, 1.2D-15, 1.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.893266 1 P dzz 15 -0.620901 1 P dxy + 17 -0.580926 1 P dyy 16 -0.378541 1 P dxz + 14 -0.312341 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 6.991760D-01 + MO Center= 7.3D-16, -2.2D-15, -1.0D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.793554 1 P dyz 14 -0.719296 1 P dxx + 17 0.697171 1 P dyy 15 -0.559645 1 P dxy + 16 0.221853 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.991760D-01 + MO Center= 5.7D-16, -3.9D-15, 1.9D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.385271 1 P dyz 14 0.557574 1 P dxx + 15 -0.357157 1 P dxy 17 -0.335069 1 P dyy + 19 -0.222504 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 6.991760D-01 + MO Center= 3.0D-15, 1.3D-17, 1.4D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.670174 1 P dxz 17 -0.237027 1 P dyy + 15 -0.172802 1 P dxy 19 0.166522 1 P dzz + + Vector 18 Occ=0.000000D+00 E= 6.991760D-01 + MO Center= 2.9D-15, -2.4D-15, 6.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.464192 1 P dxy 18 0.665676 1 P dyz + 19 0.352631 1 P dzz 14 -0.263052 1 P dxx + + Vector 19 Occ=0.000000D+00 E= 3.243185D+00 + MO Center= 4.1D-16, -1.2D-16, 4.3D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.881921 1 P s 14 2.590290 1 P dxx + 17 2.590290 1 P dyy 19 2.590290 1 P dzz + 2 0.628236 1 P s 1 0.202612 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 8 7 11 + overlap 1.000 1.000 0.920 0.832 0.790 1.000 0.878 0.879 0.994 0.745 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 15 14 18 17 15 19 + overlap 0.698 0.693 1.000 0.678 0.808 0.844 0.847 0.689 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.25E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.60E-2 2.70E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.25 0.26 0.26 0.26 0.26 0.26 5.21E-2 0.0 0.0 0.0 +dft:xcrho 35 47 55 7.80E-2 7.95E-2 8.10E-2 7.66E-2 7.99E-2 8.30E-2 1.51E-3 0.0 0.0 0.0 +dft:tabcd 35 47 55 4.80E-2 4.90E-2 5.00E-2 4.83E-2 4.95E-2 5.01E-2 9.12E-4 0.0 0.0 0.0 +dft:ebf 35 47 55 1.90E-2 2.05E-2 2.30E-2 1.97E-2 1.98E-2 2.00E-2 3.64E-4 0.0 0.0 0.0 +dft:excf 35 47 55 7.00E-2 7.40E-2 7.90E-2 7.19E-2 7.39E-2 7.74E-2 1.41E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.16E-4 7.19E-4 7.23E-4 6.57E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.87E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.74E-4 9.75E-4 9.76E-4 9.76E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.50E-3 3.00E-3 3.40E-3 3.40E-3 3.40E-3 6.80E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.25 0.26 0.26 0.26 0.26 0.26 5.23E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 2.15E-3 2.22E-3 2.25E-3 2.96E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 3.75E-3 4.00E-3 6.19E-3 6.21E-3 6.21E-3 6.21E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.29 0.29 0.30 0.30 0.30 0.30 0.30 0.0 0.0 0.0 +dft:total 1 1 1 0.30 0.30 0.30 0.31 0.31 0.31 0.31 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 9.42D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.100000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F T 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 0.900000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + TPSS hybrid Method XC Functional + Hartree-Fock (Exact) Exchange 0.100 + TPSS metaGGA Exchange Functional 0.900 + TPSS03 metaGGA Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 27.4 + Time prior to 1st pass: 27.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2116608308 -3.41D+02 2.56D-02 3.33D-02 27.5 + 5.61D-03 1.10D-02 + d= 0,ls=0.0,diis 2 -341.2297070289 -1.80D-02 7.48D-03 3.39D-03 27.5 + 5.82D-03 2.62D-03 + d= 0,ls=0.0,diis 3 -341.2321605982 -2.45D-03 1.28D-03 1.69D-04 27.6 + 6.23D-04 1.20D-04 + d= 0,ls=0.0,diis 4 -341.2322423359 -8.17D-05 2.36D-05 5.61D-08 27.6 + 7.53D-05 2.65D-07 + d= 0,ls=0.0,diis 5 -341.2322424774 -1.42D-07 1.21D-06 1.90D-10 27.7 + 4.57D-06 1.05D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.232242477420 + One electron energy = -471.443775843268 + Coulomb energy = 153.360578577631 + Exchange-Corr. energy = -23.149045211783 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989939 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.698860D+01 + MO Center= 1.2D-19, 7.2D-18, -1.7D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996960 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.522371D+00 + MO Center= -9.6D-16, 6.9D-16, 7.6D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044722 1 P s 1 0.298246 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.676572D+00 + MO Center= 9.5D-16, 2.5D-16, -1.2D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.955065 1 P px 6 0.254579 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.676572D+00 + MO Center= 2.6D-16, -9.2D-16, -1.7D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.955124 1 P py 5 -0.235659 1 P px + 7 0.152441 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.676572D+00 + MO Center= -8.0D-17, 1.0D-16, -5.3D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.976587 1 P pz 5 0.152807 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.860173D-01 + MO Center= 8.7D-15, 5.3D-15, -2.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.592820 1 P s 4 -0.441851 1 P s + 2 0.354978 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.541190D-01 + MO Center= -7.7D-15, -4.2D-15, -5.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.646553 1 P px 9 0.325125 1 P py + 10 0.311955 1 P pz 11 -0.279908 1 P px + 5 -0.226573 1 P px + + Vector 8 Occ=1.000000D+00 E=-2.541190D-01 + MO Center= 4.0D-15, -1.3D-15, -5.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.694572 1 P py 8 -0.369866 1 P px + 12 -0.300697 1 P py 6 -0.243400 1 P py + 11 0.160124 1 P px + + Vector 9 Occ=1.000000D+00 E=-2.541190D-01 + MO Center= -1.4D-15, -6.7D-16, 1.0D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.722437 1 P pz 13 -0.312760 1 P pz + 8 -0.257336 1 P px 7 -0.253165 1 P pz + 9 -0.181428 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.226812D-01 + MO Center= 4.4D-14, -7.4D-16, 2.1D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.114925 1 P px 8 0.986817 1 P px + 13 0.553400 1 P pz 10 0.489813 1 P pz + 5 -0.240648 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.226812D-01 + MO Center= 3.2D-15, 5.6D-16, -4.9D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.107142 1 P pz 10 0.979928 1 P pz + 11 -0.542671 1 P px 8 -0.480317 1 P px + 7 -0.238968 1 P pz 12 0.175919 1 P py + 9 0.155705 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.226812D-01 + MO Center= 2.3D-15, 1.8D-14, -1.8D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.232219 1 P py 9 1.090632 1 P py + 6 -0.265965 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.664981D-01 + MO Center= -4.4D-14, -1.0D-14, -1.6D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839271 1 P s 3 1.505182 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.031787D-01 + MO Center= -3.1D-15, -3.2D-15, -4.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.882623 1 P dyy 14 0.831697 1 P dxx + 16 0.187957 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 6.031787D-01 + MO Center= -6.2D-16, 3.7D-17, -1.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.943107 1 P dzz 14 -0.514346 1 P dxx + 15 0.453712 1 P dxy 17 -0.428761 1 P dyy + 16 -0.320192 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.031787D-01 + MO Center= -1.4D-15, -8.2D-16, -6.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.539109 1 P dxy 18 0.564516 1 P dyz + 16 0.446132 1 P dxz 19 -0.175517 1 P dzz + 17 0.160237 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 6.031787D-01 + MO Center= -1.9D-15, -3.3D-15, 1.3D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.443884 1 P dyz 15 -0.626154 1 P dxy + 16 0.600779 1 P dxz 19 0.232235 1 P dzz + + Vector 18 Occ=0.000000D+00 E= 6.031787D-01 + MO Center= -8.1D-16, 1.8D-16, 7.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.517293 1 P dxz 18 -0.761645 1 P dyz + 14 -0.166151 1 P dxx 19 0.152367 1 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.229154D+00 + MO Center= 7.3D-18, -3.0D-16, 1.2D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.889633 1 P s 14 2.589973 1 P dxx + 17 2.589973 1 P dyy 19 2.589973 1 P dzz + 2 0.630803 1 P s 1 0.203253 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.697505D+01 + MO Center= -2.1D-18, 1.6D-18, -5.1D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996992 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.509976D+00 + MO Center= -3.2D-16, 1.4D-16, 2.5D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044999 1 P s 1 0.298262 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.657727D+00 + MO Center= 1.3D-17, 2.8D-17, -1.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.747898 1 P px 6 0.630301 1 P py + 7 -0.188447 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.657727D+00 + MO Center= 8.0D-18, 2.0D-18, -2.1D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.715506 1 P pz 5 0.543053 1 P px + 6 -0.430451 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.657727D+00 + MO Center= 1.0D-16, -2.5D-16, -2.6D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.666845 1 P pz 6 0.639981 1 P py + 5 -0.371329 1 P px + + Vector 6 Occ=1.000000D+00 E=-4.538891D-01 + MO Center= -2.0D-15, 2.5D-16, 1.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.612688 1 P s 4 -0.484016 1 P s + 2 0.358073 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.197220D-01 + MO Center= -1.3D-16, -4.9D-16, 1.2D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.551711 1 P pz 13 -0.386264 1 P pz + 8 -0.378999 1 P px 11 0.265345 1 P px + 7 -0.202352 1 P pz + + Vector 8 Occ=0.000000D+00 E=-1.197220D-01 + MO Center= 1.2D-16, -5.9D-16, 1.2D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.460410 1 P px 9 -0.372195 1 P py + 11 -0.322342 1 P px 10 0.312335 1 P pz + 12 0.260581 1 P py 13 -0.218672 1 P pz + 5 -0.168866 1 P px + + Vector 9 Occ=0.000000D+00 E=-1.197220D-01 + MO Center= 4.8D-16, 1.2D-15, 1.0D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.556324 1 P py 12 -0.389493 1 P py + 8 0.304042 1 P px 10 0.214760 1 P pz + 11 -0.212866 1 P px 6 -0.204044 1 P py + 13 -0.150358 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.728225D-01 + MO Center= -1.6D-14, -1.8D-14, 4.3D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.049398 1 P pz 10 1.027526 1 P pz + 12 -0.443245 1 P py 9 -0.434007 1 P py + 11 -0.387658 1 P px 8 -0.379578 1 P px + 7 -0.257451 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.728225D-01 + MO Center= -3.5D-15, 2.2D-15, 6.1D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.976035 1 P px 8 0.955693 1 P px + 12 -0.700835 1 P py 9 -0.686228 1 P py + 5 -0.239453 1 P px 6 0.171937 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.728225D-01 + MO Center= 1.1D-14, 1.6D-14, 1.1D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.871977 1 P py 9 0.853803 1 P py + 11 0.587415 1 P px 13 0.585303 1 P pz + 8 0.575172 1 P px 10 0.573104 1 P pz + 6 -0.213924 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.161438D-01 + MO Center= 7.2D-15, -1.8D-15, -5.4D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.828657 1 P s 3 1.515645 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.246829D-01 + MO Center= 3.9D-16, 7.1D-16, -2.3D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.853124 1 P dxx 19 -0.759802 1 P dzz + 15 -0.418900 1 P dxy 18 0.368875 1 P dyz + 16 0.246571 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 7.246829D-01 + MO Center= 6.1D-16, 5.8D-16, -9.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.979976 1 P dyy 19 -0.516186 1 P dzz + 14 -0.463790 1 P dxx 16 0.241398 1 P dxz + 18 0.198102 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 7.246829D-01 + MO Center= 1.0D-15, 4.3D-16, -5.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.501693 1 P dxz 18 0.706731 1 P dyz + 19 0.283615 1 P dzz 17 -0.161315 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 7.246829D-01 + MO Center= 9.4D-16, -3.8D-16, -1.5D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.192213 1 P dyz 15 -0.967591 1 P dxy + 16 -0.665501 1 P dxz 19 0.248048 1 P dzz + 14 -0.185098 1 P dxx + + Vector 18 Occ=0.000000D+00 E= 7.246829D-01 + MO Center= -7.4D-18, 2.7D-16, 1.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.366381 1 P dxy 18 0.950708 1 P dyz + 16 -0.427734 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.280255D+00 + MO Center= -6.4D-17, -2.4D-16, -8.4D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.884921 1 P s 14 2.590039 1 P dxx + 17 2.590039 1 P dyy 19 2.590039 1 P dzz + 2 0.627946 1 P s 1 0.202591 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 8 7 11 + overlap 1.000 1.000 0.905 0.807 0.840 1.000 0.838 0.783 0.937 0.766 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 15 14 18 17 16 19 + overlap 0.859 0.705 1.000 0.844 0.849 0.834 0.701 0.619 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.33E-4 2.34E-4 2.35E-4 4.69E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.50E-2 2.60E-2 2.66E-2 2.66E-2 2.66E-2 2.66E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.25 0.26 0.26 0.26 0.26 0.26 5.24E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 7.70E-2 7.95E-2 8.10E-2 7.73E-2 7.99E-2 8.26E-2 1.50E-3 0.0 0.0 0.0 +dft:tabcd 40 47 55 4.20E-2 4.87E-2 5.50E-2 4.79E-2 4.96E-2 5.19E-2 9.44E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.70E-2 1.90E-2 2.10E-2 1.91E-2 1.98E-2 2.06E-2 3.75E-4 0.0 0.0 0.0 +dft:excf 40 47 55 6.80E-2 7.40E-2 7.80E-2 7.13E-2 7.39E-2 7.60E-2 1.38E-3 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.22E-4 7.24E-4 7.26E-4 6.60E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.86E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 7.50E-4 1.00E-3 9.85E-4 9.86E-4 9.87E-4 9.87E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 4.00E-3 5.00E-3 3.43E-3 3.43E-3 3.43E-3 6.87E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.25 0.26 0.26 0.26 0.26 0.26 5.25E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 3.25E-3 4.00E-3 2.15E-3 2.22E-3 2.25E-3 2.96E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.50E-3 6.00E-3 6.16E-3 6.18E-3 6.18E-3 6.18E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.29 0.30 0.30 0.30 0.30 0.30 0.30 0.0 0.0 0.0 +dft:total 1 1 1 0.30 0.30 0.31 0.31 0.31 0.31 0.31 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 9.42D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F T F 0.000000 1.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 27.7 + Time prior to 1st pass: 27.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -343.0086871747 -3.43D+02 2.58D-02 2.23D-02 27.8 + 7.78D-03 5.01D-03 + d= 0,ls=0.0,diis 2 -343.0191300896 -1.04D-02 9.16D-03 6.39D-03 27.8 + 5.81D-03 3.85D-03 + d= 0,ls=0.0,diis 3 -343.0236616106 -4.53D-03 3.07D-04 1.68D-05 27.8 + 2.08D-04 2.25D-05 + d= 0,ls=0.0,diis 4 -343.0236678890 -6.28D-06 7.59D-05 3.54D-07 27.8 + 5.59D-06 2.18D-08 + d= 0,ls=0.0,diis 5 -343.0236681274 -2.38D-07 1.62D-06 5.40D-10 27.9 + 4.96D-06 1.32D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -343.023668127381 + One electron energy = -471.426812728363 + Coulomb energy = 153.353207918661 + Exchange-Corr. energy = -24.950063317679 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999988763 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.686235D+01 + MO Center= 9.7D-19, -4.9D-18, -2.8D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997565 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.435575D+00 + MO Center= -4.4D-17, -5.6D-17, 1.5D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.048375 1 P s 1 0.298057 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.611867D+00 + MO Center= 6.3D-17, 9.5D-18, -9.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.796950 1 P pz 5 -0.594889 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.611867D+00 + MO Center= 1.3D-18, 1.1D-17, 1.5D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.922069 1 P py 5 -0.334164 1 P px + 7 -0.176428 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.611867D+00 + MO Center= 2.6D-17, -5.3D-17, -1.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.726255 1 P px 7 0.571619 1 P pz + 6 0.372572 1 P py + + Vector 6 Occ=1.000000D+00 E=-5.430749D-01 + MO Center= -4.9D-16, 8.7D-17, -7.6D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.631343 1 P s 4 -0.431721 1 P s + 2 0.355780 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.300744D-01 + MO Center= 1.2D-16, 1.9D-18, -1.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.580028 1 P px 10 -0.468986 1 P pz + 11 -0.270616 1 P px 13 0.218808 1 P pz + 5 -0.203086 1 P px 9 0.196647 1 P py + 7 0.164207 1 P pz + + Vector 8 Occ=1.000000D+00 E=-2.300744D-01 + MO Center= 1.7D-16, 2.3D-16, 1.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.622446 1 P py 10 0.433714 1 P pz + 12 -0.290406 1 P py 6 -0.217938 1 P py + 13 -0.202352 1 P pz 7 -0.151857 1 P pz + + Vector 9 Occ=1.000000D+00 E=-2.300744D-01 + MO Center= 3.6D-16, -3.3D-16, 3.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.488993 1 P px 10 0.432429 1 P pz + 9 -0.411025 1 P py 11 -0.228143 1 P px + 13 -0.201752 1 P pz 12 0.191766 1 P py + 5 -0.171212 1 P px 7 -0.151407 1 P pz + + Vector 10 Occ=0.000000D+00 E= 1.931389D-01 + MO Center= -7.1D-16, -5.6D-17, -1.2D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.217290 1 P px 8 1.093560 1 P px + 5 -0.266312 1 P px 13 0.230234 1 P pz + 10 0.206833 1 P pz + + Vector 11 Occ=0.000000D+00 E= 1.931389D-01 + MO Center= 1.6D-15, -7.1D-16, -9.0D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.214856 1 P pz 10 1.091373 1 P pz + 7 -0.265780 1 P pz 11 -0.224683 1 P px + 8 -0.201846 1 P px + + Vector 12 Occ=0.000000D+00 E= 1.931389D-01 + MO Center= -2.4D-16, -8.7D-16, 3.5D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.234132 1 P py 9 1.108690 1 P py + 6 -0.269997 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.246015D-01 + MO Center= -6.4D-16, 1.3D-15, 8.9D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.841660 1 P s 3 1.513638 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.698012D-01 + MO Center= 2.4D-16, 4.1D-16, 3.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.284675 1 P dxy 18 0.646195 1 P dyz + 14 -0.505104 1 P dxx 16 0.404238 1 P dxz + 19 0.281043 1 P dzz 17 0.224061 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.698012D-01 + MO Center= -3.5D-17, -1.8D-17, -2.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.816989 1 P dxx 15 0.744327 1 P dxy + 19 -0.666125 1 P dzz 16 0.307180 1 P dxz + 18 0.289326 1 P dyz 17 -0.150864 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 5.698012D-01 + MO Center= -2.2D-17, -3.3D-18, 1.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.946656 1 P dyy 19 -0.681155 1 P dzz + 16 -0.324242 1 P dxz 14 -0.265501 1 P dxx + 18 -0.176365 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.698012D-01 + MO Center= 5.8D-16, 3.8D-16, -6.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.281227 1 P dxz 15 -0.835831 1 P dxy + 18 0.754926 1 P dyz 17 0.169794 1 P dyy + + Vector 18 Occ=0.000000D+00 E= 5.698012D-01 + MO Center= 3.6D-16, -4.1D-16, -4.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.377572 1 P dyz 16 -0.997776 1 P dxz + 15 -0.307331 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.137038D+00 + MO Center= -4.9D-17, -5.6D-17, -3.6D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.883138 1 P s 14 2.590224 1 P dxx + 17 2.590224 1 P dyy 19 2.590224 1 P dzz + 2 0.624486 1 P s 1 0.200717 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.685479D+01 + MO Center= 1.7D-18, -2.4D-19, 2.5D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997603 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.428559D+00 + MO Center= 7.7D-17, -3.8D-17, 1.9D-17, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.048976 1 P s 1 0.298181 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.597645D+00 + MO Center= 1.7D-17, -2.2D-17, -2.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.658469 1 P py 5 0.608722 1 P px + 7 0.436354 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.597645D+00 + MO Center= -6.3D-18, 2.7D-17, -5.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.703681 1 P py 7 -0.637996 1 P pz + 5 -0.303849 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.597645D+00 + MO Center= -2.8D-17, 1.2D-17, 2.9D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.729151 1 P px 7 -0.630147 1 P pz + 6 -0.256479 1 P py + + Vector 6 Occ=1.000000D+00 E=-4.465749D-01 + MO Center= -3.8D-16, -9.3D-17, 1.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.621734 1 P s 4 -0.478169 1 P s + 2 0.355862 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.466116D-01 + MO Center= -8.2D-17, 1.1D-17, -2.5D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.666208 1 P pz 13 -0.431095 1 P pz + 7 -0.239860 1 P pz + + Vector 8 Occ=0.000000D+00 E=-1.466116D-01 + MO Center= -7.7D-17, 3.8D-17, 1.1D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.644567 1 P py 12 -0.417090 1 P py + 6 -0.232068 1 P py 8 -0.225087 1 P px + + Vector 9 Occ=0.000000D+00 E=-1.466116D-01 + MO Center= 2.3D-16, 2.2D-16, 2.4D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.643629 1 P px 11 -0.416484 1 P px + 5 -0.231731 1 P px 9 0.200762 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.426979D-01 + MO Center= -2.1D-15, 4.5D-17, 9.9D-17, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.209967 1 P px 8 1.164436 1 P px + 5 -0.288104 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.426979D-01 + MO Center= 1.1D-16, 2.1D-15, 4.3D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.101916 1 P pz 10 1.060452 1 P pz + 12 0.501386 1 P py 9 0.482519 1 P py + 7 -0.262376 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.426979D-01 + MO Center= -1.2D-16, 1.8D-16, 8.5D-17, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.102851 1 P py 9 1.061351 1 P py + 13 -0.500066 1 P pz 10 -0.481249 1 P pz + 6 -0.262599 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.839537D-01 + MO Center= 1.9D-15, -1.9D-15, -4.3D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.830164 1 P s 3 1.529374 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.767398D-01 + MO Center= 4.3D-17, 4.9D-17, -1.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.966927 1 P dzz 17 -0.675141 1 P dyy + 14 -0.291786 1 P dxx 15 0.209803 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 6.767398D-01 + MO Center= -2.3D-16, -1.7D-16, -1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.840993 1 P dxx 18 -0.736618 1 P dyz + 17 -0.674869 1 P dyy 15 -0.249489 1 P dxy + 19 -0.166123 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 6.767398D-01 + MO Center= 1.6D-16, -8.2D-17, -2.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.520252 1 P dyz 15 -0.473761 1 P dxy + 14 0.364886 1 P dxx 17 -0.281179 1 P dyy + 16 -0.161127 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 6.767398D-01 + MO Center= 7.8D-17, -9.8D-17, -1.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.378806 1 P dxz 15 0.957661 1 P dxy + 18 0.349685 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 6.767398D-01 + MO Center= -1.8D-16, -3.2D-16, 2.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.323697 1 P dxy 16 -1.028480 1 P dxz + 14 0.234827 1 P dxx + + Vector 19 Occ=0.000000D+00 E= 3.204777D+00 + MO Center= 2.5D-17, -2.5D-17, 1.0D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.880058 1 P s 14 2.590260 1 P dxx + 17 2.590260 1 P dyy 19 2.590260 1 P dzz + 2 0.622738 1 P s 1 0.200251 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 9 7 8 10 + overlap 1.000 1.000 0.926 0.868 0.943 1.000 0.904 0.739 0.786 0.968 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 17 14 18 16 19 + overlap 0.918 0.933 1.000 0.664 0.533 0.818 0.779 0.825 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.25E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.45E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.88E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 3.10E-2 3.27E-2 3.60E-2 3.16E-2 3.24E-2 3.32E-2 6.04E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 4.50E-2 4.65E-2 4.90E-2 4.53E-2 4.64E-2 4.84E-2 8.80E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.40E-2 1.72E-2 2.00E-2 1.91E-2 1.97E-2 2.01E-2 3.66E-4 0.0 0.0 0.0 +dft:excf 40 47 55 8.00E-3 1.12E-2 1.30E-2 1.08E-2 1.12E-2 1.14E-2 2.08E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 7.15E-4 7.18E-4 7.23E-4 6.57E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 4.02E-5 4.17E-5 8.34E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 9.84E-4 9.85E-4 9.85E-4 9.85E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 3.40E-3 3.40E-3 3.40E-3 6.81E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.89E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 2.15E-3 2.22E-3 2.24E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.25E-3 6.00E-3 5.96E-3 5.97E-3 5.98E-3 5.98E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.18 0.18 0.18 0.19 0.19 0.19 0.19 0.0 0.0 0.0 +dft:total 1 1 1 0.18 0.19 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 6.28D-05s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.071730 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 0.576727 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F T T 0.000000 1.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + KT2 Method XC Functional + Slater Exchange Functional 1.072 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 0.577 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 27.9 + Time prior to 1st pass: 27.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -344.0225776160 -3.44D+02 3.05D-02 3.65D-02 28.0 + 1.31D-02 1.78D-02 + d= 0,ls=0.0,diis 2 -344.0366262206 -1.40D-02 1.12D-02 9.03D-03 28.0 + 7.67D-03 6.07D-03 + d= 0,ls=0.0,diis 3 -344.0427855922 -6.16D-03 6.77D-04 3.99D-05 28.0 + 2.11D-04 2.48D-05 + d= 0,ls=0.0,diis 4 -344.0428074342 -2.18D-05 7.41D-05 2.49D-07 28.0 + 1.64D-05 1.35D-08 + d= 0,ls=0.0,diis 5 -344.0428076170 -1.83D-07 6.83D-06 4.99D-09 28.1 + 1.05D-05 6.53D-09 + d= 0,ls=0.0,diis 6 -344.0428076226 -5.63D-09 6.76D-08 2.78D-13 28.1 + 5.81D-08 2.46D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -344.042807622614 + One electron energy = -471.785012645467 + Coulomb energy = 153.751654749132 + Exchange-Corr. energy = -26.009449726279 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989656 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.715915D+01 + MO Center= -1.6D-18, -1.5D-18, -3.6D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997839 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.495077D+00 + MO Center= 2.6D-17, -3.9D-17, 1.5D-16, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050858 1 P s 1 0.298265 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.672621D+00 + MO Center= -4.4D-17, 2.9D-17, -1.6D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.874030 1 P px 6 -0.475886 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.672621D+00 + MO Center= 4.2D-17, 6.3D-17, -4.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.658911 1 P py 7 -0.627074 1 P pz + 5 0.410020 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.672621D+00 + MO Center= -2.6D-17, 1.7D-17, -1.1D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.772771 1 P pz 6 0.578680 1 P py + 5 0.251905 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.518194D-01 + MO Center= 1.8D-16, -1.6D-16, -2.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.649223 1 P s 4 -0.421119 1 P s + 2 0.354723 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.366613D-01 + MO Center= 2.8D-16, -1.3D-16, 2.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.558095 1 P py 10 -0.545187 1 P pz + 12 -0.245793 1 P py 13 0.240109 1 P pz + 6 -0.192639 1 P py 7 0.188183 1 P pz + + Vector 8 Occ=1.000000D+00 E=-2.366613D-01 + MO Center= 2.3D-16, 1.5D-16, 3.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.563711 1 P pz 9 0.536709 1 P py + 13 -0.248267 1 P pz 12 -0.236375 1 P py + 7 -0.194578 1 P pz 6 -0.185257 1 P py + + Vector 9 Occ=1.000000D+00 E=-2.366613D-01 + MO Center= 3.0D-17, -6.2D-17, -2.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.774169 1 P px 11 -0.340956 1 P px + 5 -0.267222 1 P px + + Vector 10 Occ=0.000000D+00 E= 1.902534D-01 + MO Center= -6.0D-15, -2.1D-15, 1.6D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.161778 1 P px 8 1.031808 1 P px + 12 0.340456 1 P py 9 0.302369 1 P py + 13 -0.287475 1 P pz 10 -0.255315 1 P pz + 5 -0.248386 1 P px + + Vector 11 Occ=0.000000D+00 E= 1.902534D-01 + MO Center= 2.6D-15, -8.9D-15, 2.8D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.194177 1 P py 9 1.060582 1 P py + 11 -0.349598 1 P px 8 -0.310488 1 P px + 6 -0.255313 1 P py + + Vector 12 Occ=0.000000D+00 E= 1.902534D-01 + MO Center= -3.8D-15, -1.1D-15, -1.7D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.210635 1 P pz 10 1.075199 1 P pz + 11 0.276285 1 P px 7 -0.258831 1 P pz + 8 0.245376 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.210428D-01 + MO Center= 7.5D-15, 1.2D-14, 1.5D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.844081 1 P s 3 1.521726 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.635164D-01 + MO Center= -2.5D-16, 3.6D-16, -2.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.975772 1 P dyy 14 -0.619805 1 P dxx + 19 -0.355967 1 P dzz 16 -0.173224 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 5.635164D-01 + MO Center= -2.3D-16, 8.4D-17, 1.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.879830 1 P dzz 14 -0.716650 1 P dxx + 15 0.592440 1 P dxy 17 -0.163180 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 5.635164D-01 + MO Center= 4.8D-16, 5.5D-16, 9.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.610058 1 P dxy 14 0.315339 1 P dxx + 19 -0.301180 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 5.635164D-01 + MO Center= 1.5D-17, 3.4D-18, -3.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.403429 1 P dxz 18 0.965385 1 P dyz + 15 -0.185113 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.635164D-01 + MO Center= 1.3D-16, -1.9D-16, 1.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.424947 1 P dyz 16 -0.984380 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.118262D+00 + MO Center= -4.9D-17, -5.1D-17, -6.3D-17, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.878813 1 P s 14 2.590399 1 P dxx + 17 2.590399 1 P dyy 19 2.590399 1 P dzz + 2 0.621101 1 P s 1 0.199319 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.715042D+01 + MO Center= -4.2D-18, -9.0D-19, 1.8D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997879 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.486258D+00 + MO Center= 2.9D-17, 1.7D-17, -8.1D-17, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051675 1 P s 1 0.298458 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.656143D+00 + MO Center= -3.2D-17, 2.1D-17, 4.3D-18, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.860650 1 P px 7 -0.449699 1 P pz + 6 -0.233325 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.656143D+00 + MO Center= -2.6D-17, -4.4D-17, -1.1D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.957924 1 P py 5 0.279803 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.656143D+00 + MO Center= 5.1D-17, 2.3D-18, 4.4D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.890886 1 P pz 5 0.422351 1 P px + 6 -0.159153 1 P py + + Vector 6 Occ=1.000000D+00 E=-4.291439D-01 + MO Center= 1.5D-16, -2.1D-17, -2.8D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.650864 1 P s 4 -0.465493 1 P s + 2 0.355556 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.268073D-01 + MO Center= -7.5D-18, -8.2D-17, 1.4D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.636911 1 P pz 13 -0.397765 1 P pz + 8 0.280200 1 P px 7 -0.225884 1 P pz + 11 -0.174991 1 P px + + Vector 8 Occ=0.000000D+00 E=-1.268073D-01 + MO Center= -6.9D-17, 2.1D-16, 5.6D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.668652 1 P py 12 -0.417588 1 P py + 6 -0.237141 1 P py + + Vector 9 Occ=0.000000D+00 E=-1.268073D-01 + MO Center= -3.8D-16, -3.8D-16, 2.3D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.624050 1 P px 11 -0.389733 1 P px + 10 -0.251713 1 P pz 5 -0.221322 1 P px + 9 0.192541 1 P py 13 0.157200 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.594202D-01 + MO Center= 9.5D-15, 1.1D-15, -8.6D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.892469 1 P px 8 0.852292 1 P px + 13 -0.819565 1 P pz 10 -0.782670 1 P pz + 5 -0.208470 1 P px 7 0.191440 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.594202D-01 + MO Center= 2.1D-15, -4.2D-16, 2.4D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.867344 1 P pz 10 0.828298 1 P pz + 11 0.819861 1 P px 8 0.782953 1 P px + 12 -0.228216 1 P py 9 -0.217942 1 P py + 7 -0.202601 1 P pz 5 -0.191509 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.594202D-01 + MO Center= -5.0D-16, -5.9D-15, -1.3D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.190002 1 P py 9 1.136431 1 P py + 6 -0.277969 1 P py 13 0.229277 1 P pz + 10 0.218955 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.029074D-01 + MO Center= -1.1D-14, 5.8D-15, 7.3D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.833387 1 P s 3 1.543656 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.976292D-01 + MO Center= -2.2D-16, -3.1D-16, -1.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.976177 1 P dyy 19 -0.627378 1 P dzz + 14 -0.348799 1 P dxx 15 0.250834 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 6.976292D-01 + MO Center= 2.5D-16, 2.3D-17, -7.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.624962 1 P dxy 19 0.297465 1 P dzz + 18 0.215754 1 P dyz 14 -0.205307 1 P dxx + 16 -0.186254 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.976292D-01 + MO Center= -1.2D-16, -2.3D-18, 9.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.765132 1 P dxx 18 -0.697712 1 P dyz + 16 -0.641673 1 P dxz 19 -0.592966 1 P dzz + 15 0.410000 1 P dxy 17 -0.172166 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 6.976292D-01 + MO Center= 1.7D-17, -6.8D-17, 2.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.164004 1 P dyz 16 0.865960 1 P dxz + 14 0.500699 1 P dxx 19 -0.407696 1 P dzz + 15 0.209945 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.976292D-01 + MO Center= 7.9D-18, -3.1D-17, -5.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.342785 1 P dxz 18 -1.054341 1 P dyz + 15 0.290524 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.203931D+00 + MO Center= 8.3D-17, -4.7D-17, -4.0D-17, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.872845 1 P s 14 2.590538 1 P dxx + 17 2.590538 1 P dyy 19 2.590538 1 P dzz + 2 0.618574 1 P s 1 0.198585 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 0.834 0.724 0.705 1.000 0.666 0.774 0.840 0.860 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 14 16 15 17 18 19 + overlap 0.917 0.830 1.000 0.942 0.658 0.769 0.765 0.942 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.65E-4 2.68E-4 2.69E-4 4.49E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.55E-2 2.70E-2 2.61E-2 2.61E-2 2.61E-2 2.61E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.17 0.17 0.17 0.17 0.17 0.17 2.86E-2 0.0 0.0 0.0 +dft:xcrho 36 57 72 3.70E-2 3.85E-2 4.10E-2 3.83E-2 3.90E-2 4.01E-2 5.57E-4 0.0 0.0 0.0 +dft:tabcd 36 57 72 5.00E-2 5.47E-2 6.10E-2 5.29E-2 5.56E-2 5.78E-2 8.03E-4 0.0 0.0 0.0 +dft:ebf 36 57 72 2.10E-2 2.35E-2 2.60E-2 2.27E-2 2.36E-2 2.41E-2 3.35E-4 0.0 0.0 0.0 +dft:excf 36 57 72 9.00E-3 1.30E-2 1.60E-2 1.33E-2 1.35E-2 1.37E-2 1.90E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.25E-3 2.00E-3 8.59E-4 8.59E-4 8.61E-4 6.62E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.63E-5 4.77E-5 5.10E-5 8.50E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.19E-3 1.19E-3 1.19E-3 9.93E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 5.00E-3 4.17E-3 4.17E-3 4.18E-3 6.96E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.17 0.17 0.17 0.17 0.17 0.17 2.87E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.00E-3 1.00E-3 2.57E-3 2.65E-3 2.68E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 4.75E-3 6.00E-3 5.91E-3 5.93E-3 5.93E-3 5.93E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.20 0.21 0.21 0.21 0.21 0.21 0.21 0.0 0.0 0.0 +dft:total 1 1 1 0.21 0.21 0.21 0.22 0.22 0.22 0.22 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.51D-04s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F T T F 0.000000 0.720000 + 29 F F F F T 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 T T F F F 1.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M05 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + M05 metaGGA Exchange Functional 0.720 + M05 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 28.1 + Time prior to 1st pass: 28.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1997966769 -3.41D+02 2.68D-02 3.72D-02 28.2 + 1.25D-02 2.20D-02 + d= 0,ls=0.0,diis 2 -341.2254046279 -2.56D-02 6.17D-03 2.48D-03 28.2 + 6.74D-03 3.44D-03 + d= 0,ls=0.0,diis 3 -341.2274834249 -2.08D-03 1.53D-03 2.25D-04 28.3 + 7.22D-04 1.38D-04 + d= 0,ls=0.0,diis 4 -341.2276007771 -1.17D-04 1.16D-04 5.72D-07 28.3 + 1.19D-04 4.64D-07 + d= 0,ls=0.0,diis 5 -341.2276016036 -8.27D-07 4.27D-06 1.95D-09 28.4 + 2.65D-05 2.86D-08 + d= 0,ls=0.0,diis 6 -341.2276016122 -8.61D-09 5.26D-07 8.13D-12 28.4 + 1.19D-06 6.89D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.227601612194 + One electron energy = -471.633449228642 + Coulomb energy = 153.568602329949 + Exchange-Corr. energy = -23.162754713501 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990899 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.718795D+01 + MO Center= -1.6D-18, 9.6D-18, -1.5D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997000 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.662400D+00 + MO Center= 5.8D-16, 7.4D-16, 7.8D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045649 1 P s 1 0.298521 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.778090D+00 + MO Center= 1.9D-17, -1.3D-17, 2.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.842180 1 P px 7 -0.495441 1 P pz + 6 -0.192763 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.778090D+00 + MO Center= 2.1D-17, -1.9D-17, 8.1D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.799169 1 P py 7 -0.573841 1 P pz + 5 -0.154663 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.778090D+00 + MO Center= -5.8D-16, -7.1D-16, -6.1D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.645857 1 P pz 6 0.562189 1 P py + 5 0.508624 1 P px + + Vector 6 Occ=1.000000D+00 E=-6.133219D-01 + MO Center= 1.7D-14, 1.8D-14, 1.8D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.600231 1 P s 4 -0.427050 1 P s + 2 0.353244 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.667814D-01 + MO Center= 2.4D-15, 5.7D-15, -1.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.651191 1 P pz 9 -0.467524 1 P py + 13 -0.263909 1 P pz 7 -0.226033 1 P pz + 12 0.189474 1 P py 6 0.162281 1 P py + + Vector 8 Occ=1.000000D+00 E=-2.667814D-01 + MO Center= 6.3D-15, -2.8D-16, 9.1D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.564319 1 P px 9 -0.450441 1 P py + 10 -0.349551 1 P pz 11 -0.228703 1 P px + 5 -0.195880 1 P px 12 0.182551 1 P py + 6 0.156352 1 P py + + Vector 9 Occ=1.000000D+00 E=-2.667814D-01 + MO Center= -1.8D-14, -1.4D-14, -8.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.569361 1 P px 9 0.471236 1 P py + 10 0.311936 1 P pz 11 -0.230746 1 P px + 5 -0.197630 1 P px 12 -0.190978 1 P py + 6 -0.163570 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.444371D-01 + MO Center= -1.5D-16, -3.3D-16, 8.4D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.249382 1 P pz 10 1.091802 1 P pz + 7 -0.264771 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.444371D-01 + MO Center= 1.0D-13, 5.6D-14, 4.0D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.096474 1 P px 8 0.958180 1 P px + 12 0.599028 1 P py 9 0.523475 1 P py + 5 -0.232367 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.444371D-01 + MO Center= -1.5D-14, 3.0D-14, 1.4D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.096585 1 P py 9 0.958278 1 P py + 11 -0.599392 1 P px 8 -0.523793 1 P px + 6 -0.232391 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.036748D-01 + MO Center= -8.3D-14, -8.2D-14, -8.6D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.842653 1 P s 3 1.533906 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.222942D-01 + MO Center= -4.2D-15, -4.0D-15, -1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.892894 1 P dxx 17 -0.835776 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.222942D-01 + MO Center= -8.7D-16, -1.7D-15, -5.0D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.997220 1 P dzz 17 -0.548355 1 P dyy + 14 -0.448865 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 6.222942D-01 + MO Center= -4.3D-15, -1.9D-15, -4.6D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.624194 1 P dxz 18 0.580775 1 P dyz + 15 0.151461 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 6.222942D-01 + MO Center= -4.2D-15, -2.9D-15, -1.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.703202 1 P dxy 16 -0.231790 1 P dxz + 18 0.205924 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 6.222942D-01 + MO Center= 1.5D-15, -2.8D-15, -3.8D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.617983 1 P dyz 16 -0.551595 1 P dxz + 15 -0.271888 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.216583D+00 + MO Center= -1.3D-16, -1.4D-16, -1.2D-16, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.881418 1 P s 14 2.590652 1 P dxx + 17 2.590652 1 P dyy 19 2.590652 1 P dzz + 2 0.630251 1 P s 1 0.202584 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.717981D+01 + MO Center= -1.1D-18, 3.2D-19, 3.2D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997030 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.651932D+00 + MO Center= 6.1D-16, 5.9D-16, 5.4D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044634 1 P s 1 0.298097 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.762638D+00 + MO Center= -2.8D-16, -7.0D-16, -3.6D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.826664 1 P py 7 0.434409 1 P pz + 5 0.344984 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.762638D+00 + MO Center= -1.9D-16, 1.8D-16, -9.9D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.760131 1 P px 6 -0.517594 1 P py + 7 0.381308 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.762638D+00 + MO Center= 5.0D-17, 9.5D-18, 7.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.810550 1 P pz 5 -0.542481 1 P px + 6 -0.199552 1 P py + + Vector 6 Occ=1.000000D+00 E=-4.797690D-01 + MO Center= 1.3D-14, 1.3D-14, 1.3D-14, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.682614 1 P s 4 -0.511236 1 P s + 2 0.366451 1 P s + + Vector 7 Occ=0.000000D+00 E=-9.845523D-02 + MO Center= 5.7D-15, 6.8D-16, 3.0D-15, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.490285 1 P py 12 -0.394632 1 P py + 8 -0.386293 1 P px 11 0.310928 1 P px + 6 -0.183824 1 P py + + Vector 8 Occ=0.000000D+00 E=-9.845523D-02 + MO Center= -9.0D-15, -6.0D-15, 2.0D-15, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.498411 1 P px 11 -0.401172 1 P px + 9 0.381590 1 P py 12 -0.307143 1 P py + 5 -0.186871 1 P px + + Vector 9 Occ=0.000000D+00 E=-9.845523D-02 + MO Center= 3.3D-15, 5.0D-15, -5.3D-15, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.621238 1 P pz 13 -0.500036 1 P pz + 7 -0.232923 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.906413D-01 + MO Center= 1.9D-13, 2.0D-13, 2.0D-13, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.821250 1 P s 3 1.533446 1 P s + + Vector 11 Occ=0.000000D+00 E= 3.155724D-01 + MO Center= 1.4D-14, -3.4D-14, -2.2D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.181488 1 P pz 13 1.169676 1 P pz + 7 -0.299700 1 P pz 9 0.196845 1 P py + 12 0.194877 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.155724D-01 + MO Center= -2.2D-13, -1.4D-13, 1.5D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.004876 1 P px 11 0.994830 1 P px + 9 0.652464 1 P py 12 0.645941 1 P py + 5 -0.254900 1 P px 6 -0.165506 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.155724D-01 + MO Center= 1.5D-14, -1.7D-14, 6.7D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.986971 1 P py 12 0.977104 1 P py + 8 -0.651832 1 P px 11 -0.645316 1 P px + 6 -0.250359 1 P py 10 -0.198926 1 P pz + 13 -0.196938 1 P pz 5 0.165346 1 P px + + Vector 14 Occ=0.000000D+00 E= 7.601805D-01 + MO Center= -7.0D-15, -1.2D-15, -2.0D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.979241 1 P dxx 19 -0.512654 1 P dzz + 17 -0.466588 1 P dyy 15 -0.319800 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 7.601805D-01 + MO Center= -1.3D-15, -5.6D-15, -6.7D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.780107 1 P dyy 19 -0.700742 1 P dzz + 18 -0.694054 1 P dyz 15 -0.474004 1 P dxy + 16 -0.286004 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.601805D-01 + MO Center= -7.5D-15, -8.6D-15, -5.8D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.111229 1 P dxy 18 0.889063 1 P dyz + 19 -0.493585 1 P dzz 16 0.418166 1 P dxz + 17 0.378126 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 7.601805D-01 + MO Center= -5.4D-15, 1.5D-15, -3.0D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.597055 1 P dxz 15 -0.664097 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.601805D-01 + MO Center= 1.1D-15, -6.7D-15, -3.3D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.313964 1 P dyz 15 -0.998595 1 P dxy + 16 -0.418504 1 P dxz 17 0.169147 1 P dyy + + Vector 19 Occ=0.000000D+00 E= 3.279975D+00 + MO Center= -3.4D-17, 1.3D-17, 2.2D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.872644 1 P s 14 2.589918 1 P dxx + 17 2.589918 1 P dyy 19 2.589918 1 P dzz + 2 0.623062 1 P s 1 0.201272 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 9 7 8 11 + overlap 1.000 1.000 0.827 0.756 0.929 0.999 0.890 0.919 0.943 0.971 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 13 10 14 15 17 16 18 19 + overlap 0.984 0.970 0.999 0.858 0.738 0.829 0.675 0.874 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7528 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 2.75E-4 2.76E-4 2.78E-4 4.63E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.26 0.27 0.27 0.27 0.27 0.27 4.48E-2 0.0 0.0 0.0 +dft:xcrho 42 57 78 9.00E-2 9.40E-2 9.70E-2 9.28E-2 9.57E-2 9.91E-2 1.27E-3 0.0 0.0 0.0 +dft:tabcd 42 57 78 5.50E-2 5.70E-2 5.90E-2 5.68E-2 5.98E-2 6.25E-2 8.02E-4 0.0 0.0 0.0 +dft:ebf 42 57 78 2.20E-2 2.55E-2 2.80E-2 2.30E-2 2.39E-2 2.48E-2 3.18E-4 0.0 0.0 0.0 +dft:excf 42 57 78 4.30E-2 4.60E-2 5.20E-2 4.50E-2 4.58E-2 4.71E-2 6.04E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 2.50E-3 3.00E-3 8.66E-4 8.67E-4 8.69E-4 6.68E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.36E-5 4.67E-5 4.98E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.17E-3 1.17E-3 1.17E-3 9.77E-5 0.0 0.0 0.0 +dft:diis 6 6 6 9.99E-4 9.99E-4 1.00E-3 4.04E-3 4.04E-3 4.04E-3 6.74E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.26 0.27 0.27 0.27 0.27 0.27 4.49E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 7.50E-4 1.00E-3 2.55E-3 2.62E-3 2.65E-3 2.92E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.25E-3 6.00E-3 5.97E-3 5.99E-3 5.99E-3 5.99E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.30 0.30 0.31 0.31 0.31 0.31 0.31 0.0 0.0 0.0 +dft:total 1 1 1 0.30 0.31 0.31 0.32 0.32 0.32 0.32 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.13D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.560000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F T T F 0.000000 0.440000 + 30 F F F F T 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 T T F F F 1.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M05-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.560 + M05-2X metaGGA Exchange Functional 0.440 + M05-2X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 28.5 + Time prior to 1st pass: 28.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1916608743 -3.41D+02 2.17D-02 4.22D-02 28.5 + 4.46D-03 1.72D-02 + d= 0,ls=0.0,diis 2 -341.2130909570 -2.14D-02 3.42D-03 8.11D-04 28.5 + 5.63D-03 2.16D-03 + d= 0,ls=0.0,diis 3 -341.2141332158 -1.04D-03 1.09D-03 8.61D-05 28.6 + 2.40D-04 1.94D-05 + d= 0,ls=0.0,diis 4 -341.2141892202 -5.60D-05 1.86D-04 1.51D-06 28.6 + 2.52D-04 3.39D-06 + d= 0,ls=0.0,diis 5 -341.2141910993 -1.88D-06 5.79D-06 3.09D-09 28.7 + 4.98D-06 2.30D-09 + d= 0,ls=0.0,diis 6 -341.2141911005 -1.16D-09 9.86D-07 5.17D-11 28.7 + 2.81D-07 6.44D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.214191100503 + One electron energy = -471.419680412305 + Coulomb energy = 153.334079694584 + Exchange-Corr. energy = -23.128590382782 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990399 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.818550D+01 + MO Center= -9.7D-19, 2.8D-18, -8.7D-22, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996850 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.885843D+00 + MO Center= 1.1D-16, 1.1D-16, 6.5D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042316 1 P s 1 0.297777 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.015659D+00 + MO Center= 2.9D-17, -1.4D-16, 1.8D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.990634 1 P py + + Vector 4 Occ=1.000000D+00 E=-5.015659D+00 + MO Center= -7.7D-17, -2.2D-17, -2.8D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.959727 1 P px 7 0.269411 1 P pz + + Vector 5 Occ=1.000000D+00 E=-5.015659D+00 + MO Center= 1.1D-17, 6.2D-18, -5.9D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.953543 1 P pz 5 -0.268676 1 P px + + Vector 6 Occ=1.000000D+00 E=-6.798516D-01 + MO Center= 4.2D-15, 4.2D-15, 4.4D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.643178 1 P s 4 -0.442758 1 P s + 2 0.360565 1 P s + + Vector 7 Occ=1.000000D+00 E=-3.131475D-01 + MO Center= 1.9D-15, 1.1D-15, 6.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.626589 1 P pz 8 -0.488229 1 P px + 13 -0.263442 1 P pz 7 -0.216518 1 P pz + 11 0.205271 1 P px 5 0.168708 1 P px + + Vector 8 Occ=1.000000D+00 E=-3.131475D-01 + MO Center= -2.7D-15, -4.1D-15, -1.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.568259 1 P py 8 0.442987 1 P px + 10 0.334607 1 P pz 12 -0.238918 1 P py + 6 -0.196362 1 P py 11 -0.186249 1 P px + 5 -0.153075 1 P px + + Vector 9 Occ=1.000000D+00 E=-3.131475D-01 + MO Center= 2.9D-16, 1.9D-15, 3.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.555035 1 P py 8 -0.443297 1 P px + 10 -0.355727 1 P pz 12 -0.233358 1 P py + 6 -0.191793 1 P py 11 0.186379 1 P px + 5 0.153182 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.836482D-01 + MO Center= 3.9D-14, 1.5D-14, 8.3D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.141788 1 P px 8 1.004879 1 P px + 12 0.444855 1 P py 9 0.391514 1 P py + 5 -0.242996 1 P px 13 0.233383 1 P pz + 10 0.205399 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.836482D-01 + MO Center= -1.4D-15, 7.5D-15, -3.7D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.054674 1 P py 9 0.928211 1 P py + 13 -0.600560 1 P pz 10 -0.528548 1 P pz + 11 -0.288159 1 P px 8 -0.253606 1 P px + 6 -0.224456 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.836482D-01 + MO Center= -1.5D-15, 2.5D-15, 4.8D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.068131 1 P pz 10 0.940055 1 P pz + 12 0.495794 1 P py 9 0.436344 1 P py + 11 -0.411495 1 P px 8 -0.362154 1 P px + 7 -0.227320 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.016992D-01 + MO Center= -3.4D-14, -2.4D-14, -7.9D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839048 1 P s 3 1.520211 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.788669D-01 + MO Center= -9.1D-16, -2.3D-15, -2.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.975984 1 P dyy 14 -0.656894 1 P dxx + 19 -0.319090 1 P dzz 16 -0.163622 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 6.788669D-01 + MO Center= -1.2D-15, -2.3D-16, -1.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.940955 1 P dzz 14 -0.738804 1 P dxx + 17 -0.202152 1 P dyy 15 -0.156100 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 6.788669D-01 + MO Center= -1.5D-15, -4.5D-16, -3.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.686755 1 P dxy 18 0.349550 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.788669D-01 + MO Center= -4.4D-16, -1.7D-15, -1.2D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.586135 1 P dyz 16 0.590588 1 P dxz + 15 -0.345510 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.788669D-01 + MO Center= -1.1D-16, 5.6D-17, -1.6D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.614485 1 P dxz 18 -0.589826 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.293199D+00 + MO Center= -2.3D-17, -2.8D-17, -2.7D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.880641 1 P s 14 2.590516 1 P dxx + 17 2.590516 1 P dyy 19 2.590516 1 P dzz + 2 0.631420 1 P s 1 0.203443 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.816522D+01 + MO Center= -1.1D-18, 3.7D-19, -2.5D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996932 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.870653D+00 + MO Center= -3.4D-17, 2.1D-17, -6.1D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042372 1 P s 1 0.297607 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.986598D+00 + MO Center= -1.3D-17, -6.4D-18, -1.0D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.787620 1 P pz 5 -0.598200 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.986598D+00 + MO Center= -1.0D-17, 3.6D-17, 5.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.685874 1 P px 7 0.586297 1 P pz + 6 0.422900 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.986598D+00 + MO Center= 2.1D-17, -5.2D-17, 3.9D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.894060 1 P py 5 -0.405888 1 P px + 7 -0.170068 1 P pz + + Vector 6 Occ=1.000000D+00 E=-5.424884D-01 + MO Center= -7.0D-15, -6.7D-15, -6.8D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.561327 1 P s 4 -0.528779 1 P s + 2 0.355390 1 P s + + Vector 7 Occ=0.000000D+00 E=-8.267041D-02 + MO Center= -1.5D-15, -1.9D-15, 5.4D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.565421 1 P pz 10 0.519563 1 P pz + 7 -0.203344 1 P pz + + Vector 8 Occ=0.000000D+00 E=-8.267041D-02 + MO Center= -3.1D-15, 5.7D-15, 6.4D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.533244 1 P py 9 0.489995 1 P py + 11 0.238565 1 P px 8 -0.219217 1 P px + 6 -0.191772 1 P py + + Vector 9 Occ=0.000000D+00 E=-8.267041D-02 + MO Center= 1.4D-14, 5.4D-15, 3.6D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 -0.531665 1 P px 8 0.488545 1 P px + 12 -0.212829 1 P py 9 0.195568 1 P py + 5 -0.191204 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.208831D-01 + MO Center= 8.6D-14, -1.8D-14, -7.8D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.212017 1 P px 11 1.120851 1 P px + 5 -0.310807 1 P px 9 -0.247349 1 P py + 12 -0.228744 1 P py + + Vector 11 Occ=0.000000D+00 E= 3.208831D-01 + MO Center= 3.3D-14, 1.5D-13, 3.6D-14, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.176649 1 P py 12 1.088143 1 P py + 6 -0.301738 1 P py 10 0.293557 1 P pz + 13 0.271476 1 P pz 8 0.265592 1 P px + 11 0.245614 1 P px + + Vector 12 Occ=0.000000D+00 E= 3.208831D-01 + MO Center= 1.9D-15, -1.8D-14, 6.9D-14, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.201662 1 P pz 13 1.111274 1 P pz + 7 -0.308152 1 P pz 9 -0.309084 1 P py + 12 -0.285835 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.231562D-01 + MO Center= -1.3D-13, -1.2D-13, -1.0D-13, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.816198 1 P s 3 1.462239 1 P s + 14 -0.164501 1 P dxx 17 -0.164501 1 P dyy + 19 -0.164501 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.090136D-01 + MO Center= 1.0D-15, 9.1D-16, -1.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.956894 1 P dyy 14 -0.721835 1 P dxx + 19 -0.235059 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 8.090136D-01 + MO Center= 6.0D-16, 2.0D-16, 6.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.970780 1 P dzz 14 -0.690128 1 P dxx + 17 -0.280652 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 8.090136D-01 + MO Center= 3.5D-16, 8.4D-16, -2.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.375622 1 P dxy 18 -0.969826 1 P dyz + 16 -0.393624 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 8.090136D-01 + MO Center= 1.1D-15, 1.1D-15, 1.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.057799 1 P dyz 15 1.011664 1 P dxy + 16 0.923479 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 8.090136D-01 + MO Center= 2.4D-16, -1.8D-16, 8.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.411381 1 P dxz 18 -0.962192 1 P dyz + 15 -0.279160 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.345927D+00 + MO Center= -1.7D-18, 3.6D-18, -3.9D-18, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.903692 1 P s 14 2.588385 1 P dxx + 17 2.588385 1 P dyy 19 2.588385 1 P dzz + 2 0.633578 1 P s 1 0.204874 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 9 8 10 + overlap 1.000 1.000 0.882 0.818 0.931 0.999 0.835 0.844 0.769 0.788 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 12 13 14 15 17 16 18 19 + overlap 0.669 0.703 0.999 0.987 0.982 0.691 0.750 0.937 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7522 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 2.77E-4 2.80E-4 2.82E-4 4.70E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.57E-2 2.70E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.26 0.26 0.26 0.27 0.27 0.27 4.48E-2 0.0 0.0 0.0 +dft:xcrho 42 57 78 9.20E-2 9.55E-2 9.90E-2 9.29E-2 9.58E-2 9.90E-2 1.27E-3 0.0 0.0 0.0 +dft:tabcd 42 57 78 5.90E-2 6.25E-2 6.50E-2 5.68E-2 6.01E-2 6.27E-2 8.03E-4 0.0 0.0 0.0 +dft:ebf 42 57 78 2.20E-2 2.42E-2 2.50E-2 2.30E-2 2.38E-2 2.46E-2 3.15E-4 0.0 0.0 0.0 +dft:excf 42 57 78 4.00E-2 4.47E-2 4.80E-2 4.50E-2 4.58E-2 4.68E-2 6.00E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.36E-4 8.38E-4 8.40E-4 6.46E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.58E-5 4.77E-5 5.08E-5 8.46E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.17E-3 1.17E-3 1.17E-3 9.74E-5 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.25E-3 6.00E-3 4.07E-3 4.07E-3 4.07E-3 6.79E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.26 0.26 0.27 0.27 0.27 0.27 4.49E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.00E-3 1.00E-3 2.55E-3 2.63E-3 2.66E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.25E-3 6.00E-3 6.00E-3 6.01E-3 6.02E-3 6.02E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.30 0.30 0.31 0.31 0.31 0.31 0.31 0.0 0.0 0.0 +dft:total 1 1 1 0.30 0.31 0.31 0.32 0.32 0.32 0.32 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.13D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.270000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F T 0.000000 0.000000 + 36 F F T T F 0.000000 1.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 T T F F F 1.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Method XC Functional + Hartree-Fock (Exact) Exchange 0.270 + M06 Exchange Functional 1.000 + M06 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 28.8 + Time prior to 1st pass: 28.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1743994008 -3.41D+02 2.67D-02 4.26D-02 28.8 + 1.43D-02 3.02D-02 + d= 0,ls=0.0,diis 2 -341.1966492149 -2.22D-02 7.93D-03 3.58D-03 28.9 + 7.06D-03 3.40D-03 + d= 0,ls=0.0,diis 3 -341.1993895737 -2.74D-03 1.52D-03 2.34D-04 28.9 + 1.15D-03 2.21D-04 + d= 0,ls=0.0,diis 4 -341.1995148175 -1.25D-04 1.44D-04 7.88D-07 29.0 + 1.94D-04 2.32D-06 + d= 0,ls=0.0,diis 5 -341.1995165603 -1.74D-06 5.88D-06 1.54D-09 29.0 + 1.52D-05 1.29D-08 + d= 0,ls=0.0,diis 6 -341.1995165634 -3.11D-09 3.42D-07 4.71D-11 29.1 + 3.34D-06 4.24D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.199516563379 + One electron energy = -471.592779393289 + Coulomb energy = 153.519919107419 + Exchange-Corr. energy = -23.126656277509 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990261 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.727526D+01 + MO Center= 2.2D-18, -4.1D-18, 2.2D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996752 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.687442D+00 + MO Center= 5.9D-16, 4.8D-16, 6.1D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044132 1 P s 1 0.298567 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.806884D+00 + MO Center= -5.1D-16, -4.7D-16, -4.2D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.651438 1 P px 6 0.535924 1 P py + 7 0.529126 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.806884D+00 + MO Center= 1.9D-17, 5.8D-17, -1.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.839236 1 P py 5 -0.411962 1 P px + 7 -0.342827 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.806884D+00 + MO Center= 6.0D-17, 3.7D-17, -2.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.770750 1 P pz 5 -0.630456 1 P px + + Vector 6 Occ=1.000000D+00 E=-6.049810D-01 + MO Center= 1.8D-14, 1.8D-14, 1.8D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.637115 1 P s 4 -0.423905 1 P s + 2 0.357653 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.618403D-01 + MO Center= -3.2D-15, -8.6D-16, -2.0D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.756805 1 P pz 13 -0.320348 1 P pz + 7 -0.263807 1 P pz 8 0.203811 1 P px + + Vector 8 Occ=1.000000D+00 E=-2.618403D-01 + MO Center= -5.3D-15, -1.3D-14, 7.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.675136 1 P py 8 0.361950 1 P px + 12 -0.285779 1 P py 6 -0.235339 1 P py + 10 -0.204857 1 P pz 11 -0.153210 1 P px + + Vector 9 Occ=1.000000D+00 E=-2.618403D-01 + MO Center= -3.0D-16, 4.4D-15, 3.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.675452 1 P px 9 -0.398101 1 P py + 11 -0.285913 1 P px 5 -0.235449 1 P px + 12 0.168513 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.313354D-01 + MO Center= -8.0D-16, 1.6D-15, 3.7D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.896451 1 P px 13 -0.860187 1 P pz + 8 0.789974 1 P px 10 -0.758018 1 P pz + 5 -0.192374 1 P px 7 0.184592 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.313354D-01 + MO Center= 6.9D-14, -3.2D-14, 7.6D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.876812 1 P pz 11 0.794470 1 P px + 10 0.772669 1 P pz 8 0.700106 1 P px + 12 -0.393646 1 P py 9 -0.346891 1 P py + 7 -0.188160 1 P pz 5 -0.170489 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.313354D-01 + MO Center= 4.2D-14, 1.4D-13, 2.6D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.178384 1 P py 9 1.038421 1 P py + 11 0.346603 1 P px 8 0.305435 1 P px + 6 -0.252875 1 P py 13 0.214984 1 P pz + 10 0.189449 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.818722D-01 + MO Center= -1.1D-13, -1.0D-13, -1.0D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.843387 1 P s 3 1.539180 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.189048D-01 + MO Center= -8.9D-16, -3.3D-15, -5.2D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.942426 1 P dzz 17 -0.742297 1 P dyy + 14 -0.200129 1 P dxx 15 -0.190786 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 6.189048D-01 + MO Center= -5.2D-15, -2.4D-15, -2.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.971245 1 P dxx 17 -0.669368 1 P dyy + 19 -0.301877 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 6.189048D-01 + MO Center= -3.2D-15, -5.7D-17, -7.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.342974 1 P dxz 15 -0.961663 1 P dxy + 18 0.494684 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.189048D-01 + MO Center= 1.4D-15, -2.5D-15, -3.5D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.372012 1 P dyz 16 -0.897498 1 P dxz + 15 -0.554942 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.189048D-01 + MO Center= -4.7D-15, -4.8D-15, -4.5D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.307472 1 P dxy 18 0.927300 1 P dyz + 16 0.620571 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.151626D+00 + MO Center= -1.1D-16, -1.3D-16, -1.5D-16, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.876269 1 P s 14 2.590959 1 P dxx + 17 2.590959 1 P dyy 19 2.590959 1 P dzz + 2 0.630196 1 P s 1 0.202879 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.726536D+01 + MO Center= -3.4D-18, 3.8D-19, 1.7D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996774 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.674645D+00 + MO Center= 5.8D-16, 6.0D-16, 4.8D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043878 1 P s 1 0.298413 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.788285D+00 + MO Center= 1.7D-16, -1.4D-16, -2.5D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.852553 1 P py 5 -0.513753 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.788285D+00 + MO Center= -2.5D-17, 3.2D-18, 1.1D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.771164 1 P pz 5 -0.537863 1 P px + 6 -0.326814 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.788285D+00 + MO Center= -5.5D-16, -2.7D-16, -4.7D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.661483 1 P px 7 0.629361 1 P pz + 6 0.396412 1 P py + + Vector 6 Occ=1.000000D+00 E=-4.806035D-01 + MO Center= 1.6D-14, 1.6D-14, 1.7D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.708841 1 P s 4 -0.484703 1 P s + 2 0.368767 1 P s + + Vector 7 Occ=0.000000D+00 E=-9.830978D-02 + MO Center= 2.7D-15, 5.7D-15, 2.9D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.499514 1 P py 12 -0.358813 1 P py + 8 -0.343500 1 P px 10 -0.266834 1 P pz + 11 0.246745 1 P px 13 0.191674 1 P pz + 6 -0.184521 1 P py + + Vector 8 Occ=0.000000D+00 E=-9.830978D-02 + MO Center= 7.9D-15, 2.5D-15, -3.8D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.581752 1 P pz 13 -0.417887 1 P pz + 8 -0.298588 1 P px 7 -0.214900 1 P pz + 11 0.214483 1 P px + + Vector 9 Occ=0.000000D+00 E=-9.830978D-02 + MO Center= -1.4D-14, -1.2D-14, -2.4D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.481207 1 P px 9 0.421991 1 P py + 11 -0.345663 1 P px 12 -0.303127 1 P py + 5 -0.177758 1 P px 10 0.170501 1 P pz + 6 -0.155884 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.982001D-01 + MO Center= 4.1D-13, 4.2D-13, 4.0D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.828484 1 P s 3 1.535130 1 P s + + Vector 11 Occ=0.000000D+00 E= 3.118497D-01 + MO Center= -2.6D-15, 3.0D-15, 7.8D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.869340 1 P px 8 0.856061 1 P px + 13 -0.826486 1 P pz 10 -0.813862 1 P pz + 5 -0.215918 1 P px 7 0.205275 1 P pz + + Vector 12 Occ=0.000000D+00 E= 3.118497D-01 + MO Center= -3.9D-13, 1.2D-14, -4.1D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.870515 1 P pz 10 0.857218 1 P pz + 11 0.826444 1 P px 8 0.813820 1 P px + 7 -0.216210 1 P pz 5 -0.205264 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.118497D-01 + MO Center= -1.5D-14, -4.3D-13, 9.6D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.199336 1 P py 9 1.181016 1 P py + 6 -0.297880 1 P py + + Vector 14 Occ=0.000000D+00 E= 7.429493D-01 + MO Center= -9.1D-16, -9.0D-15, -3.2D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.989279 1 P dyy 19 -0.620232 1 P dzz + 14 -0.369047 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 7.429493D-01 + MO Center= -6.3D-15, 1.8D-15, -3.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.874078 1 P dxx 19 -0.733982 1 P dzz + 18 0.537236 1 P dyz 16 -0.228598 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.429493D-01 + MO Center= -6.3D-15, -5.0D-15, -4.9D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.411533 1 P dxy 18 0.939490 1 P dyz + 16 -0.257027 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 7.429493D-01 + MO Center= -8.5D-16, -8.7D-15, -3.3D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.331444 1 P dyz 15 -0.979545 1 P dxy + 14 -0.271252 1 P dxx 19 0.243176 1 P dzz + + Vector 18 Occ=0.000000D+00 E= 7.429493D-01 + MO Center= -7.6D-15, -1.7D-15, -7.4D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.697330 1 P dxz 18 0.236099 1 P dyz + 15 0.181786 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.240802D+00 + MO Center= -4.0D-17, -6.6D-18, -7.3D-17, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.869132 1 P s 14 2.590159 1 P dxx + 17 2.590159 1 P dyy 19 2.590159 1 P dzz + 2 0.623288 1 P s 1 0.201514 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 9 7 11 + overlap 1.000 1.000 0.985 0.934 0.940 0.999 0.742 0.802 0.755 0.992 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 13 10 14 15 18 17 16 19 + overlap 0.948 0.947 0.999 0.829 0.793 0.749 0.808 0.869 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7515 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.75E-3 2.00E-3 2.82E-4 2.85E-4 2.87E-4 4.78E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.47E-2 2.60E-2 2.63E-2 2.63E-2 2.63E-2 2.63E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.31 0.32 0.32 0.32 0.32 0.32 5.33E-2 0.0 0.0 0.0 +dft:xcrho 42 57 72 9.50E-2 9.67E-2 9.90E-2 9.27E-2 9.58E-2 9.90E-2 1.37E-3 0.0 0.0 0.0 +dft:tabcd 42 57 72 5.70E-2 5.80E-2 5.90E-2 5.84E-2 5.94E-2 6.09E-2 8.45E-4 0.0 0.0 0.0 +dft:ebf 42 57 72 2.20E-2 2.50E-2 2.90E-2 2.34E-2 2.37E-2 2.39E-2 3.32E-4 0.0 0.0 0.0 +dft:excf 42 57 72 9.50E-2 9.70E-2 0.10 9.50E-2 9.79E-2 0.10 1.41E-3 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 8.55E-4 8.57E-4 8.59E-4 6.61E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.34E-5 4.58E-5 4.82E-5 8.03E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.18E-3 1.18E-3 1.18E-3 9.85E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.50E-3 4.00E-3 4.07E-3 4.07E-3 4.07E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.31 0.32 0.32 0.32 0.32 0.32 5.35E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.00E-3 3.00E-3 2.57E-3 2.65E-3 2.68E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.00E-3 6.00E-3 5.91E-3 5.93E-3 5.94E-3 5.94E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.35 0.35 0.36 0.36 0.36 0.36 0.36 0.0 0.0 0.0 +dft:total 1 1 1 0.36 0.36 0.36 0.37 0.37 0.37 0.37 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.13D-04s + + + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 T T F F F 1.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F T 0.000000 0.000000 + 34 F F T T F 0.000000 1.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-L Method XC Functional + M06-L Exchange Functional 1.000 + M06-L Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 29.1 + Time prior to 1st pass: 29.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1763035090 -3.41D+02 2.73D-02 3.91D-02 29.2 + 1.26D-02 2.40D-02 + d= 0,ls=0.0,diis 2 -341.1987615905 -2.25D-02 6.26D-03 2.33D-03 29.3 + 7.90D-03 3.42D-03 + d= 0,ls=0.0,diis 3 -341.2010689140 -2.31D-03 1.28D-03 1.74D-04 29.3 + 1.10D-03 1.69D-04 + d= 0,ls=0.0,diis 4 -341.2011715302 -1.03D-04 4.20D-05 1.30D-07 29.4 + 1.48D-05 5.93D-08 + d= 0,ls=0.0,diis 5 -341.2011716146 -8.45D-08 2.23D-06 1.73D-10 29.4 + 4.03D-06 6.26D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.201171614618 + One electron energy = -471.613547205063 + Coulomb energy = 153.552846918327 + Exchange-Corr. energy = -23.140471327882 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990876 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.680228D+01 + MO Center= -1.3D-18, 4.7D-18, 3.1D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996631 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.537620D+00 + MO Center= -1.1D-15, -9.9D-16, -1.2D-15, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.048928 1 P s 1 0.300439 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.652405D+00 + MO Center= -1.7D-17, 3.5D-16, -2.2D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.905925 1 P py 7 -0.413689 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.652405D+00 + MO Center= 8.1D-16, -1.1D-16, -1.4D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.983560 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.652405D+00 + MO Center= 1.8D-16, 6.2D-16, 1.3D-15, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.895441 1 P pz 6 0.407052 1 P py + 5 0.156360 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.717005D-01 + MO Center= -2.9D-14, -2.9D-14, -2.8D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.560460 1 P s 4 -0.439006 1 P s + 2 0.348334 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.383615D-01 + MO Center= -6.2D-15, 2.7D-14, 1.3D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.705232 1 P py 10 0.380554 1 P pz + 12 -0.286504 1 P py 6 -0.245202 1 P py + 13 -0.154602 1 P pz + + Vector 8 Occ=1.000000D+00 E=-2.383615D-01 + MO Center= 1.4D-14, -1.5D-14, 1.3D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.542867 1 P px 10 0.526474 1 P pz + 9 -0.266153 1 P py 11 -0.220543 1 P px + 13 -0.213883 1 P pz 5 -0.188749 1 P px + 7 -0.183049 1 P pz + + Vector 9 Occ=1.000000D+00 E=-2.383615D-01 + MO Center= 5.4D-15, -6.7D-16, -1.4D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.589465 1 P px 10 -0.469810 1 P pz + 9 0.272996 1 P py 11 -0.239473 1 P px + 5 -0.204951 1 P px 13 0.190863 1 P pz + 7 0.163348 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.479232D-01 + MO Center= -2.5D-14, 3.0D-14, -3.5D-13, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.241841 1 P pz 10 1.085720 1 P pz + 7 -0.262777 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.479232D-01 + MO Center= -4.5D-13, -2.4D-13, 5.3D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.104601 1 P px 8 0.965734 1 P px + 12 0.584002 1 P py 9 0.510583 1 P py + 5 -0.233737 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.479232D-01 + MO Center= 9.0D-14, -1.8D-13, -2.4D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.098895 1 P py 9 0.960746 1 P py + 11 -0.578727 1 P px 8 -0.505971 1 P px + 6 -0.232529 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.705194D-01 + MO Center= 3.8D-13, 3.8D-13, 3.6D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839982 1 P s 3 1.473650 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.988532D-01 + MO Center= 2.4D-15, 4.9D-15, 9.4D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.978522 1 P dzz 17 -0.588646 1 P dyy + 14 -0.389876 1 P dxx 15 -0.189306 1 P dxy + 16 -0.185878 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 5.988532D-01 + MO Center= 8.3D-15, 6.9D-15, -1.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.919324 1 P dxx 17 -0.795914 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 5.988532D-01 + MO Center= 7.3D-15, 7.6D-15, 7.0D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.383859 1 P dxy 16 1.000874 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 5.988532D-01 + MO Center= 8.7D-15, 1.5D-15, 5.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.380730 1 P dxz 15 -0.986803 1 P dxy + 18 0.336612 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 5.988532D-01 + MO Center= 2.2D-16, 6.7D-15, 8.7D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.691488 1 P dyz 15 0.253422 1 P dxy + 16 -0.238079 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.287402D+00 + MO Center= -1.3D-16, -1.7D-17, -1.7D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.900357 1 P s 14 2.588890 1 P dxx + 17 2.588890 1 P dyy 19 2.588890 1 P dzz + 2 0.627987 1 P s 1 0.203039 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.678700D+01 + MO Center= 2.1D-18, 2.3D-18, -1.2D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996682 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.529095D+00 + MO Center= -1.1D-15, -1.1D-15, -8.1D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047086 1 P s 1 0.299697 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.636348D+00 + MO Center= 8.4D-16, 6.6D-16, -3.7D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.757704 1 P px 6 0.575861 1 P py + 7 -0.292874 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.636348D+00 + MO Center= -1.6D-16, 2.0D-16, -3.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.796821 1 P py 5 -0.596704 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.636348D+00 + MO Center= 2.6D-16, 1.8D-16, 1.1D-15, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.951422 1 P pz 5 0.247662 1 P px + 6 0.158011 1 P py + + Vector 6 Occ=1.000000D+00 E=-4.378234D-01 + MO Center= -1.9D-14, -1.9D-14, -1.8D-14, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.663507 1 P s 4 -0.517337 1 P s + 2 0.363917 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.260302D-01 + MO Center= 1.5D-15, -1.4D-15, -3.2D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.545719 1 P px 11 -0.390977 1 P px + 10 -0.375024 1 P pz 13 0.268683 1 P pz + 5 -0.201294 1 P px + + Vector 8 Occ=0.000000D+00 E=-1.260302D-01 + MO Center= -2.1D-15, 7.3D-15, -3.2D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.643306 1 P py 12 -0.460892 1 P py + 6 -0.237289 1 P py + + Vector 9 Occ=0.000000D+00 E=-1.260302D-01 + MO Center= 1.0D-14, 3.7D-15, 1.5D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.526246 1 P pz 13 -0.377025 1 P pz + 8 0.371644 1 P px 11 -0.266262 1 P px + 7 -0.194111 1 P pz 9 0.156874 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.959135D-01 + MO Center= -2.5D-14, 3.2D-14, -9.8D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.913044 1 P py 9 0.898585 1 P py + 11 -0.725967 1 P px 8 -0.714470 1 P px + 13 -0.285044 1 P pz 10 -0.280530 1 P pz + 6 -0.225869 1 P py 5 0.179590 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.959135D-01 + MO Center= -4.8D-13, -5.7D-13, -6.2D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.766841 1 P pz 10 0.754696 1 P pz + 12 0.709819 1 P py 9 0.698578 1 P py + 11 0.591642 1 P px 8 0.582272 1 P px + 7 -0.189701 1 P pz 6 -0.175595 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.959135D-01 + MO Center= -6.3D-14, -2.7D-14, 7.4D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.878995 1 P pz 10 0.865075 1 P pz + 11 -0.751572 1 P px 8 -0.739669 1 P px + 12 -0.323164 1 P py 9 -0.318046 1 P py + 7 -0.217446 1 P pz 5 0.185924 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.049188D-01 + MO Center= 5.7D-13, 5.7D-13, 5.6D-13, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.819390 1 P s 3 1.595126 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.583908D-01 + MO Center= 3.7D-16, 6.1D-16, 9.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.995229 1 P dzz 14 -0.540966 1 P dxx + 17 -0.454264 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.583908D-01 + MO Center= 8.3D-16, 1.2D-15, -6.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.885617 1 P dyy 14 0.838827 1 P dxx + + Vector 16 Occ=0.000000D+00 E= 7.583908D-01 + MO Center= 1.4D-15, 1.6D-15, 1.8D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.307904 1 P dyz 15 0.948026 1 P dxy + 16 0.618710 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 7.583908D-01 + MO Center= 1.5D-15, -2.1D-16, 5.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.493287 1 P dxz 15 -0.867411 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.583908D-01 + MO Center= 2.2D-16, 4.5D-16, -1.9D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.159429 1 P dxy 18 -1.126787 1 P dyz + 16 0.603290 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.344346D+00 + MO Center= -4.0D-16, -3.8D-16, -3.3D-16, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.858159 1 P s 14 2.591114 1 P dxx + 17 2.591114 1 P dyy 19 2.591114 1 P dzz + 2 0.619712 1 P s 1 0.200040 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 8 9 7 12 + overlap 1.000 1.000 0.712 0.749 0.963 0.999 0.744 0.816 0.912 0.706 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 10 13 14 15 18 17 16 19 + overlap 0.697 0.916 0.999 0.971 0.982 0.782 0.963 0.768 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7526 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.20E-4 2.23E-4 2.24E-4 4.49E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.50E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.26 0.26 0.27 0.27 0.27 0.27 5.34E-2 0.0 0.0 0.0 +dft:xcrho 30 47 65 7.60E-2 8.02E-2 8.30E-2 7.81E-2 7.95E-2 8.06E-2 1.24E-3 0.0 0.0 0.0 +dft:tabcd 30 47 65 4.60E-2 4.90E-2 5.60E-2 4.79E-2 4.94E-2 5.08E-2 7.82E-4 0.0 0.0 0.0 +dft:ebf 30 47 65 1.60E-2 1.82E-2 2.00E-2 1.91E-2 1.98E-2 2.07E-2 3.19E-4 0.0 0.0 0.0 +dft:excf 30 47 65 7.80E-2 8.12E-2 8.30E-2 7.85E-2 8.13E-2 8.49E-2 1.31E-3 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 7.20E-4 7.21E-4 7.22E-4 6.56E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.84E-5 3.93E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 9.77E-4 9.77E-4 9.78E-4 9.78E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.39E-3 3.39E-3 3.39E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.26 0.26 0.27 0.27 0.27 0.27 5.35E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.00E-3 3.00E-3 2.20E-3 2.29E-3 2.35E-3 3.09E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.25E-3 6.00E-3 5.89E-3 5.91E-3 5.92E-3 5.92E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.30 0.30 0.30 0.31 0.31 0.31 0.31 0.0 0.0 0.0 +dft:total 1 1 1 0.30 0.31 0.31 0.32 0.32 0.32 0.32 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 6.28D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.540000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F T 0.000000 0.000000 + 37 F F T T F 0.000000 1.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 T T F F F 1.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 29.5 + Time prior to 1st pass: 29.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1763425504 -3.41D+02 2.19D-02 3.64D-02 29.5 + 3.32D-03 1.19D-02 + d= 0,ls=0.0,diis 2 -341.1959905796 -1.96D-02 3.45D-03 9.16D-04 29.6 + 6.01D-03 2.62D-03 + d= 0,ls=0.0,diis 3 -341.1973124774 -1.32D-03 1.16D-03 9.08D-05 29.6 + 2.28D-04 7.54D-06 + d= 0,ls=0.0,diis 4 -341.1973773103 -6.48D-05 1.57D-04 8.12D-07 29.7 + 2.13D-04 2.32D-06 + d= 0,ls=0.0,diis 5 -341.1973790309 -1.72D-06 2.35D-06 6.56D-10 29.7 + 4.33D-06 1.83D-09 + d= 0,ls=0.0,diis 6 -341.1973790319 -9.77D-10 3.11D-07 5.75D-12 29.8 + 3.77D-07 6.77D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.197379031857 + One electron energy = -471.466462007623 + Coulomb energy = 153.389024444986 + Exchange-Corr. energy = -23.119941469220 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990285 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.809728D+01 + MO Center= 3.1D-19, -3.1D-18, 1.9D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996707 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.885899D+00 + MO Center= -2.2D-16, -2.3D-16, -4.2D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044729 1 P s 1 0.298923 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.012237D+00 + MO Center= -3.1D-17, -4.3D-17, 3.0D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.694964 1 P pz 6 0.674767 1 P py + 5 0.239769 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.012237D+00 + MO Center= 8.2D-17, -8.8D-17, 1.7D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.917696 1 P px 6 -0.387384 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.012237D+00 + MO Center= 1.0D-16, 2.6D-16, 2.6D-16, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.713623 1 P pz 6 0.624819 1 P py + 5 0.310030 1 P px + + Vector 6 Occ=1.000000D+00 E=-6.693841D-01 + MO Center= -9.3D-15, -9.2D-15, -9.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.624599 1 P s 4 -0.439790 1 P s + 2 0.355203 1 P s + + Vector 7 Occ=1.000000D+00 E=-3.073110D-01 + MO Center= 9.2D-15, 2.6D-15, 4.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.712013 1 P px 11 -0.301571 1 P px + 9 0.295901 1 P py 5 -0.244266 1 P px + 10 0.184672 1 P pz + + Vector 8 Occ=1.000000D+00 E=-3.073110D-01 + MO Center= -4.7D-15, -2.5D-16, 3.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.698556 1 P pz 13 -0.295872 1 P pz + 8 -0.283302 1 P px 9 0.245728 1 P py + 7 -0.239649 1 P pz + + Vector 9 Occ=1.000000D+00 E=-3.073110D-01 + MO Center= -2.9D-15, -7.7D-16, -3.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.693313 1 P py 10 -0.326403 1 P pz + 12 -0.293651 1 P py 6 -0.237851 1 P py + 8 -0.203472 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.796706D-01 + MO Center= -6.2D-14, 1.9D-17, 1.7D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.200439 1 P px 8 1.058026 1 P px + 13 -0.336751 1 P pz 10 -0.296801 1 P pz + 5 -0.254364 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.796706D-01 + MO Center= -2.4D-14, 1.1D-14, -8.3D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.190715 1 P pz 10 1.049456 1 P pz + 11 0.331338 1 P px 8 0.292030 1 P px + 7 -0.252303 1 P pz 12 -0.165074 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.796706D-01 + MO Center= -5.6D-15, -9.5D-14, -1.3D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.235802 1 P py 9 1.089194 1 P py + 6 -0.261857 1 P py 13 0.153729 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.957483D-01 + MO Center= 8.9D-14, 8.2D-14, 7.6D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839794 1 P s 3 1.492513 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.641610D-01 + MO Center= 3.8D-16, 4.7D-15, 1.9D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.970146 1 P dyy 19 -0.693314 1 P dzz + 14 -0.276832 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 6.641610D-01 + MO Center= 3.5D-15, -9.3D-17, 2.0D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.953408 1 P dxx 19 -0.713808 1 P dzz + 17 -0.239599 1 P dyy 16 0.170869 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.641610D-01 + MO Center= 4.1D-15, 1.6D-15, 1.3D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.506348 1 P dxz 18 0.646312 1 P dyz + 15 -0.516528 1 P dxy + + Vector 17 Occ=0.000000D+00 E= 6.641610D-01 + MO Center= 2.4D-16, 1.5D-15, 3.7D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.595752 1 P dyz 16 -0.567620 1 P dxz + 15 0.359697 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.641610D-01 + MO Center= 2.9D-15, 4.2D-15, 1.5D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.611694 1 P dxy 16 0.615470 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.245164D+00 + MO Center= -6.8D-17, -6.0D-17, -5.1D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.889622 1 P s 14 2.589847 1 P dxx + 17 2.589847 1 P dyy 19 2.589847 1 P dzz + 2 0.630919 1 P s 1 0.203700 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.807626D+01 + MO Center= -1.1D-18, -8.5D-19, -2.5D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996790 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.877213D+00 + MO Center= -1.8D-16, -1.5D-16, -1.3D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044047 1 P s 1 0.298500 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.987054D+00 + MO Center= -1.8D-18, 4.5D-17, -2.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.975283 1 P py 7 -0.207339 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.987054D+00 + MO Center= 9.7D-17, -2.1D-17, -5.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.978507 1 P px 7 -0.187828 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.987054D+00 + MO Center= 8.7D-18, -1.7D-17, 1.5D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.957028 1 P pz 6 0.203910 1 P py + 5 0.191545 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.263275D-01 + MO Center= 1.7D-14, 1.7D-14, 1.7D-14, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.546741 1 P s 4 -0.520797 1 P s + 2 0.351819 1 P s + + Vector 7 Occ=0.000000D+00 E=-8.966822D-02 + MO Center= 4.4D-15, -9.2D-15, 3.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.607754 1 P py 9 -0.435284 1 P py + 11 -0.207291 1 P px 6 0.178492 1 P py + + Vector 8 Occ=0.000000D+00 E=-8.966822D-02 + MO Center= 5.7D-15, 8.8D-16, -6.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.552741 1 P pz 10 -0.395883 1 P pz + 11 -0.354680 1 P px 8 0.254028 1 P px + 7 0.162335 1 P pz + + Vector 9 Occ=0.000000D+00 E=-8.966822D-02 + MO Center= -3.5D-14, -1.7D-14, -2.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.512418 1 P px 8 -0.367003 1 P px + 13 0.326821 1 P pz 12 0.248908 1 P py + 10 -0.234075 1 P pz 9 -0.178272 1 P py + 5 0.150493 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.656529D-01 + MO Center= -8.3D-14, -2.2D-15, -1.4D-14, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.251317 1 P px 11 1.094764 1 P px + 5 -0.323865 1 P px 10 0.217816 1 P pz + 13 0.190565 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.656529D-01 + MO Center= 1.5D-14, -4.1D-14, -7.4D-14, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.094273 1 P pz 13 0.957368 1 P pz + 9 0.610643 1 P py 12 0.534246 1 P py + 7 -0.283219 1 P pz 8 -0.211669 1 P px + 11 -0.185187 1 P px 6 -0.158046 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.656529D-01 + MO Center= -1.1D-15, -2.6D-14, 1.5D-14, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.113711 1 P py 12 0.974374 1 P py + 10 -0.608478 1 P pz 13 -0.532351 1 P pz + 6 -0.288250 1 P py 7 0.157486 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.967838D-01 + MO Center= 8.1D-14, 8.2D-14, 8.5D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.818204 1 P s 3 1.378682 1 P s + 14 -0.199939 1 P dxx 17 -0.199939 1 P dyy + 19 -0.199939 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 7.966280D-01 + MO Center= -1.7D-15, -8.5D-17, -1.7D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.716757 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 7.966280D-01 + MO Center= 3.0D-16, -9.0D-16, -1.2D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.949084 1 P dzz 17 -0.645119 1 P dyy + 15 0.328208 1 P dxy 14 -0.303966 1 P dxx + 16 -0.226812 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.966280D-01 + MO Center= -2.0D-15, -1.3D-15, -3.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.365026 1 P dxy 14 0.613482 1 P dxx + 17 -0.340019 1 P dyy 19 -0.273462 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 7.966280D-01 + MO Center= -9.8D-16, -1.3D-15, -3.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.967035 1 P dxy 14 -0.705531 1 P dxx + 17 0.674779 1 P dyy 18 0.394644 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 7.966280D-01 + MO Center= 1.8D-16, -9.2D-16, -1.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.678578 1 P dyz 15 -0.302351 1 P dxy + 14 0.173988 1 P dxx + + Vector 19 Occ=0.000000D+00 E= 3.287405D+00 + MO Center= 2.1D-16, 1.9D-16, 1.8D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.925051 1 P s 14 2.585830 1 P dxx + 17 2.585830 1 P dyy 19 2.585830 1 P dzz + 2 0.633826 1 P s 1 0.205920 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 8 7 10 + overlap 1.000 1.000 0.806 0.928 0.874 0.999 0.923 0.903 0.941 0.868 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 17 14 18 16 19 + overlap 0.688 0.783 0.999 0.796 0.577 0.873 0.855 0.743 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7520 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 9.99D-08 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.68E-4 2.71E-4 2.73E-4 4.55E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.57E-2 2.70E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.30 0.31 0.31 0.31 0.31 0.31 5.18E-2 0.0 0.0 0.0 +dft:xcrho 36 57 84 9.50E-2 9.80E-2 0.10 9.51E-2 9.60E-2 9.67E-2 1.15E-3 0.0 0.0 0.0 +dft:tabcd 36 57 84 5.50E-2 5.62E-2 5.70E-2 5.68E-2 5.94E-2 6.14E-2 7.32E-4 0.0 0.0 0.0 +dft:ebf 36 57 84 1.90E-2 2.25E-2 3.00E-2 2.27E-2 2.37E-2 2.49E-2 2.97E-4 0.0 0.0 0.0 +dft:excf 36 57 84 8.20E-2 8.80E-2 9.80E-2 8.64E-2 8.92E-2 9.28E-2 1.11E-3 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 8.49E-4 8.52E-4 8.54E-4 6.57E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.39E-5 4.58E-5 4.77E-5 7.95E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.17E-3 1.17E-3 1.17E-3 9.78E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 4.06E-3 4.06E-3 4.06E-3 6.77E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.30 0.31 0.31 0.31 0.31 0.31 5.20E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.00E-3 3.00E-3 2.56E-3 2.64E-3 2.67E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.75E-3 5.00E-3 5.88E-3 5.89E-3 5.90E-3 5.90E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.34 0.35 0.35 0.35 0.35 0.35 0.35 0.0 0.0 0.0 +dft:total 1 1 1 0.35 0.35 0.36 0.36 0.36 0.36 0.36 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 3.78D-05s + + + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F T 0.000000 0.000000 + 35 F F T T F 0.000000 1.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 T T F F F 1.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-HF Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + M06-HF Exchange Functional 1.000 + M06-HF Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 29.8 + Time prior to 1st pass: 29.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1826994577 -3.41D+02 2.06D-02 6.43D-02 29.9 + 8.98D-03 2.36D-02 + d= 0,ls=0.0,diis 2 -341.2067402522 -2.40D-02 3.03D-03 1.13D-03 29.9 + 5.89D-03 2.76D-03 + d= 0,ls=0.0,diis 3 -341.2085777007 -1.84D-03 1.32D-03 1.13D-04 30.0 + 1.64D-03 2.45D-04 + d= 0,ls=0.0,diis 4 -341.2088528365 -2.75D-04 6.13D-04 7.68D-06 30.0 + 1.18D-03 4.28D-05 + d= 0,ls=0.0,diis 5 -341.2088982893 -4.55D-05 3.13D-05 8.64D-08 30.1 + 3.28D-05 1.87D-07 + d= 0,ls=0.0,diis 6 -341.2088983535 -6.43D-08 8.73D-06 4.60D-09 30.1 + 1.47D-06 6.25D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.208898353514 + One electron energy = -471.384205011117 + Coulomb energy = 153.301688706398 + Exchange-Corr. energy = -23.126382048795 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990628 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.922340D+01 + MO Center= 2.0D-18, 9.0D-18, 3.7D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996775 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.149799D+00 + MO Center= -3.3D-17, 1.7D-17, -1.5D-16, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.038736 1 P s 1 0.296793 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.307889D+00 + MO Center= 6.3D-17, -7.1D-17, 4.4D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.863806 1 P py 7 -0.431546 1 P pz + 5 -0.255711 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.307889D+00 + MO Center= 5.3D-17, 8.3D-17, 1.4D-16, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.839194 1 P pz 6 0.488570 1 P py + 5 0.234164 1 P px + + Vector 5 Occ=1.000000D+00 E=-5.307889D+00 + MO Center= 1.2D-19, -1.1D-17, 5.6D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.936781 1 P px 7 -0.327569 1 P pz + + Vector 6 Occ=1.000000D+00 E=-7.560022D-01 + MO Center= 1.4D-14, 1.4D-14, 1.3D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.687117 1 P s 4 -0.433359 1 P s + 2 0.364193 1 P s + + Vector 7 Occ=1.000000D+00 E=-3.677424D-01 + MO Center= -1.0D-14, -8.2D-15, -7.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.506984 1 P px 9 0.449555 1 P py + 10 0.420473 1 P pz 11 -0.210184 1 P px + 12 -0.186375 1 P py 13 -0.174319 1 P pz + 5 -0.172004 1 P px 6 -0.152521 1 P py + + Vector 8 Occ=1.000000D+00 E=-3.677424D-01 + MO Center= 4.6D-15, 3.6D-15, 2.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.669772 1 P pz 8 -0.391126 1 P px + 13 -0.277672 1 P pz 7 -0.227234 1 P pz + 9 -0.185353 1 P py 11 0.162152 1 P px + + Vector 9 Occ=1.000000D+00 E=-3.677424D-01 + MO Center= 4.2D-15, 3.1D-15, 4.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.632040 1 P py 8 -0.475308 1 P px + 12 -0.262030 1 P py 6 -0.214432 1 P py + 11 0.197052 1 P px 5 0.161258 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.147643D-01 + MO Center= -6.9D-15, -5.3D-15, -4.0D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.216560 1 P pz 10 1.067811 1 P pz + 7 -0.255234 1 P pz 11 0.219074 1 P px + 8 0.192288 1 P px 12 0.174052 1 P py + 9 0.152771 1 P py + + Vector 11 Occ=0.000000D+00 E= 3.147643D-01 + MO Center= -1.1D-14, -2.4D-14, 6.2D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.111881 1 P py 9 0.975932 1 P py + 11 0.509068 1 P px 8 0.446825 1 P px + 13 -0.250748 1 P pz 6 -0.233273 1 P py + 10 -0.220089 1 P pz + + Vector 12 Occ=0.000000D+00 E= 3.147643D-01 + MO Center= -9.8D-15, 5.8D-15, 1.9D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.118553 1 P px 8 0.981788 1 P px + 12 -0.540121 1 P py 9 -0.474080 1 P py + 5 -0.234673 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.218941D-01 + MO Center= 3.0D-14, 2.6D-14, 3.5D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.841337 1 P s 3 1.485983 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.179505D-01 + MO Center= -3.7D-15, -5.1D-15, -2.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.938150 1 P dyy 14 -0.768046 1 P dxx + 19 -0.170104 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 7.179505D-01 + MO Center= -2.8D-15, -1.4D-15, -5.7D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.979889 1 P dzz 14 -0.637470 1 P dxx + 17 -0.342420 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 7.179505D-01 + MO Center= -4.1D-15, -5.6D-15, -5.7D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.444050 1 P dyz 15 0.835053 1 P dxy + 16 0.466027 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 7.179505D-01 + MO Center= -2.6D-15, 1.0D-15, -4.3D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.661282 1 P dxz 18 -0.472579 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 7.179505D-01 + MO Center= -1.3D-15, -3.4D-15, 1.2D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.506511 1 P dxy 18 -0.825226 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.200125D+00 + MO Center= -6.8D-17, -5.7D-17, -3.3D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.884495 1 P s 14 2.589849 1 P dxx + 17 2.589849 1 P dyy 19 2.589849 1 P dzz + 2 0.635624 1 P s 1 0.205141 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.919800D+01 + MO Center= 1.3D-18, 4.8D-18, 7.7D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996867 1 P s + + Vector 2 Occ=1.000000D+00 E=-7.139515D+00 + MO Center= -3.2D-16, -3.1D-16, -3.7D-16, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.040886 1 P s 1 0.297317 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.277027D+00 + MO Center= -6.0D-18, -8.2D-17, 1.4D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.786608 1 P py 7 -0.501760 1 P pz + 5 -0.355151 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.277027D+00 + MO Center= -6.9D-17, 2.4D-16, 3.6D-16, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.861314 1 P pz 6 0.482547 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.277027D+00 + MO Center= 3.8D-16, 1.5D-16, -2.7D-17, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.921185 1 P px 6 0.380845 1 P py + + Vector 6 Occ=1.000000D+00 E=-5.975357D-01 + MO Center= -2.5D-14, -2.5D-14, -2.5D-14, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.574350 1 P s 3 -0.453299 1 P s + 2 -0.345533 1 P s + + Vector 7 Occ=0.000000D+00 E=-6.435288D-02 + MO Center= -3.0D-15, 2.8D-15, -2.8D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.649924 1 P py 11 -0.314782 1 P px + 9 -0.281525 1 P py 13 -0.268360 1 P pz + + Vector 8 Occ=0.000000D+00 E=-6.435288D-02 + MO Center= 4.0D-14, 1.3D-14, -1.6D-14, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.691955 1 P px 8 -0.299731 1 P px + 13 -0.244781 1 P pz 12 0.234066 1 P py + + Vector 9 Occ=0.000000D+00 E=-6.435288D-02 + MO Center= 1.1D-14, 3.3D-14, 6.7D-14, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.679390 1 P pz 12 0.341054 1 P py + 10 -0.294288 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.945902D-01 + MO Center= 1.4D-14, 4.5D-15, -5.6D-14, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.246957 1 P pz 13 0.983938 1 P pz + 8 -0.378589 1 P px 7 -0.327144 1 P pz + 11 -0.298734 1 P px 9 -0.163882 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.945902D-01 + MO Center= -1.5D-13, -4.0D-14, -5.2D-14, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.209030 1 P px 11 0.954012 1 P px + 10 0.407982 1 P pz 13 0.321927 1 P pz + 5 -0.317194 1 P px 9 0.311263 1 P py + 12 0.245609 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.945902D-01 + MO Center= 1.9D-14, -7.9D-14, -5.8D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.265443 1 P py 12 0.998526 1 P py + 8 -0.346416 1 P px 6 -0.331994 1 P py + 11 -0.273347 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.078581D-01 + MO Center= 8.3D-14, 8.1D-14, 8.1D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.799855 1 P s 3 1.179992 1 P s + 14 -0.293124 1 P dxx 17 -0.293124 1 P dyy + 19 -0.293124 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.786104D-01 + MO Center= -4.6D-16, 3.8D-15, 2.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.892394 1 P dyy 19 -0.812105 1 P dzz + 16 0.243878 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 8.786104D-01 + MO Center= 4.4D-15, 7.7D-16, 1.5D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.979910 1 P dxx 19 -0.533410 1 P dzz + 17 -0.446501 1 P dyy 16 0.326607 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 8.786104D-01 + MO Center= 4.1D-15, 3.2D-15, 6.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.674617 1 P dxy 18 0.405479 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.786104D-01 + MO Center= 3.4D-15, 4.3D-16, 3.4D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.677026 1 P dxz 19 0.214791 1 P dzz + 14 -0.174706 1 P dxx + + Vector 18 Occ=0.000000D+00 E= 8.786104D-01 + MO Center= -7.3D-16, 4.0D-15, 2.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.674776 1 P dyz 15 -0.417542 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.354877D+00 + MO Center= -1.3D-15, -1.3D-15, -1.3D-15, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.975748 1 P s 14 2.576839 1 P dxx + 17 2.576839 1 P dyy 19 2.576839 1 P dzz + 2 0.643248 1 P s 1 0.210580 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 8 7 10 + overlap 1.000 1.000 0.990 0.926 0.927 0.997 0.759 0.722 0.889 0.796 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 11 13 15 14 18 17 16 19 + overlap 0.688 0.642 0.995 0.724 0.707 0.683 0.915 0.730 0.998 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7564 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.67E-4 2.69E-4 2.71E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.52E-2 2.60E-2 2.63E-2 2.63E-2 2.63E-2 2.63E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.31 0.32 0.32 0.32 0.32 0.32 5.34E-2 0.0 0.0 0.0 +dft:xcrho 36 57 78 9.50E-2 9.72E-2 0.10 9.46E-2 9.58E-2 9.67E-2 1.24E-3 0.0 0.0 0.0 +dft:tabcd 36 57 78 5.60E-2 5.90E-2 6.30E-2 5.65E-2 5.92E-2 6.11E-2 7.84E-4 0.0 0.0 0.0 +dft:ebf 36 57 78 2.30E-2 2.45E-2 2.70E-2 2.26E-2 2.38E-2 2.49E-2 3.19E-4 0.0 0.0 0.0 +dft:excf 36 57 78 9.30E-2 9.70E-2 0.10 9.53E-2 9.80E-2 0.10 1.31E-3 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 8.62E-4 8.63E-4 8.64E-4 6.65E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.70E-5 4.88E-5 5.22E-5 8.70E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.18E-3 1.18E-3 1.18E-3 9.85E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.75E-3 3.00E-3 4.05E-3 4.05E-3 4.05E-3 6.75E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.31 0.32 0.32 0.32 0.32 0.32 5.35E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.00E-3 3.00E-3 2.57E-3 2.64E-3 2.67E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.00E-3 6.00E-3 5.84E-3 5.86E-3 5.86E-3 5.86E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.35 0.36 0.36 0.36 0.36 0.36 0.36 0.0 0.0 0.0 +dft:total 1 1 1 0.36 0.36 0.36 0.37 0.37 0.37 0.37 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.51D-04s + + + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.522300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 T T T T T 1.000000 1.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M08-HX Method XC Functional + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + M08-HX Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 30.2 + Time prior to 1st pass: 30.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1750631725 -3.41D+02 2.16D-02 4.70D-02 30.2 + 4.59D-03 2.28D-02 + d= 0,ls=0.0,diis 2 -341.1941565759 -1.91D-02 3.68D-03 1.06D-03 30.3 + 4.96D-03 1.79D-03 + d= 0,ls=0.0,diis 3 -341.1950710362 -9.14D-04 9.59D-04 7.50D-05 30.3 + 4.17D-04 4.55D-05 + d= 0,ls=0.0,diis 4 -341.1951195477 -4.85D-05 1.43D-04 7.27D-07 30.4 + 1.94D-04 2.10D-06 + d= 0,ls=0.0,diis 5 -341.1951213346 -1.79D-06 5.67D-06 2.14D-09 30.4 + 4.69D-06 1.44D-09 + d= 0,ls=0.0,diis 6 -341.1951213364 -1.79D-09 6.10D-07 2.00D-11 30.5 + 5.33D-07 1.27D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.195121336418 + One electron energy = -471.367637644756 + Coulomb energy = 153.277317733602 + Exchange-Corr. energy = -23.104801425264 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989885 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.807436D+01 + MO Center= -1.7D-18, -1.6D-18, -1.3D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996503 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.855049D+00 + MO Center= 3.4D-17, -4.8D-17, -4.6D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042179 1 P s 1 0.298508 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.003979D+00 + MO Center= -5.5D-17, 2.7D-17, 3.8D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.626749 1 P px 7 0.555303 1 P pz + 6 0.541909 1 P py + + Vector 4 Occ=1.000000D+00 E=-5.003979D+00 + MO Center= -9.1D-17, -1.3D-17, 1.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.817699 1 P pz 5 -0.519752 1 P px + 6 -0.236785 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.003979D+00 + MO Center= 1.3D-17, 3.3D-17, -1.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.803186 1 P py 5 -0.576094 1 P px + + Vector 6 Occ=1.000000D+00 E=-6.714745D-01 + MO Center= 1.4D-16, -4.8D-17, 6.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.560218 1 P s 4 -0.451872 1 P s + 2 0.352179 1 P s + + Vector 7 Occ=1.000000D+00 E=-3.138845D-01 + MO Center= 1.3D-16, -2.5D-16, -2.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.553521 1 P py 10 0.423967 1 P pz + 8 0.365312 1 P px 12 -0.240691 1 P py + 6 -0.191063 1 P py 13 -0.184356 1 P pz + 11 -0.158851 1 P px + + Vector 8 Occ=1.000000D+00 E=-3.138845D-01 + MO Center= 5.4D-16, 7.2D-16, -6.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.663031 1 P pz 9 -0.363649 1 P py + 13 -0.288310 1 P pz 7 -0.228864 1 P pz + 8 -0.218486 1 P px 12 0.158127 1 P py + + Vector 9 Occ=1.000000D+00 E=-3.138845D-01 + MO Center= -1.1D-17, 6.3D-18, 9.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.662116 1 P px 9 -0.425395 1 P py + 11 -0.287912 1 P px 5 -0.228548 1 P px + 12 0.184977 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.528945D-01 + MO Center= 1.3D-15, -2.7D-16, -2.6D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.187227 1 P px 8 1.051762 1 P px + 13 -0.370497 1 P pz 10 -0.328222 1 P pz + 5 -0.253888 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.528945D-01 + MO Center= 2.3D-16, 1.2D-16, 9.0D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.149668 1 P pz 10 1.018489 1 P pz + 11 0.374001 1 P px 8 0.331327 1 P px + 12 0.298062 1 P py 9 0.264053 1 P py + 7 -0.245856 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.528945D-01 + MO Center= 1.1D-16, -1.3D-15, 3.6D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.207450 1 P py 9 1.069678 1 P py + 13 -0.302407 1 P pz 10 -0.267902 1 P pz + 6 -0.258212 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.006002D-01 + MO Center= -1.7D-15, 1.2D-15, -8.8D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.836872 1 P s 3 1.441778 1 P s + 14 -0.162239 1 P dxx 17 -0.162239 1 P dyy + 19 -0.162239 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 6.610159D-01 + MO Center= -2.0D-16, 5.3D-17, 2.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.963401 1 P dzz 14 -0.703104 1 P dxx + 17 -0.260297 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.610159D-01 + MO Center= -3.2D-16, -2.8D-16, 2.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.962549 1 P dyy 14 -0.710419 1 P dxx + 19 -0.252130 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 6.610159D-01 + MO Center= 2.3D-16, 7.8D-16, -3.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.588578 1 P dxy 16 -0.680367 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 6.610159D-01 + MO Center= 3.3D-16, -2.6D-16, -7.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.230900 1 P dxz 18 -1.073184 1 P dyz + 15 0.564034 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.610159D-01 + MO Center= 2.5D-16, 3.9D-16, -3.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.357781 1 P dyz 16 1.006191 1 P dxz + 15 0.372198 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.295439D+00 + MO Center= 1.2D-17, -2.9D-19, 1.9D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.908812 1 P s 14 2.588248 1 P dxx + 17 2.588248 1 P dyy 19 2.588248 1 P dzz + 2 0.636910 1 P s 1 0.206142 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.805461D+01 + MO Center= -4.0D-18, -4.1D-19, 2.2D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996563 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.835257D+00 + MO Center= -2.5D-17, -4.9D-17, -7.5D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042714 1 P s 1 0.298553 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.974516D+00 + MO Center= -5.6D-17, 4.7D-17, 2.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.803434 1 P py 5 -0.584543 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.974516D+00 + MO Center= 1.3D-17, 6.0D-17, -3.4D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.625208 1 P pz 5 0.596551 1 P px + 6 0.496971 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.974516D+00 + MO Center= 3.3D-18, 3.5D-17, -5.0D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.772212 1 P pz 5 0.544220 1 P px + 6 0.318203 1 P py + + Vector 6 Occ=1.000000D+00 E=-5.408365D-01 + MO Center= -1.6D-15, -1.7D-15, -1.4D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.593086 1 P s 4 -0.494043 1 P s + 2 0.357289 1 P s + + Vector 7 Occ=0.000000D+00 E=-8.497426D-02 + MO Center= 1.5D-17, -2.2D-16, -1.7D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.471784 1 P pz 10 -0.424556 1 P pz + 12 -0.360958 1 P py 9 0.324824 1 P py + 7 0.166520 1 P pz + + Vector 8 Occ=0.000000D+00 E=-8.497426D-02 + MO Center= -7.8D-16, 1.0D-15, 6.8D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.445416 1 P py 9 -0.400827 1 P py + 13 0.310166 1 P pz 10 -0.279116 1 P pz + 11 -0.248308 1 P px 8 0.223451 1 P px + 6 0.157214 1 P py + + Vector 9 Occ=0.000000D+00 E=-8.497426D-02 + MO Center= 2.0D-15, 4.5D-16, 6.0D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.539642 1 P px 8 -0.485621 1 P px + 13 0.193576 1 P pz 5 0.190472 1 P px + 10 -0.174198 1 P pz 12 0.166039 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.767400D-01 + MO Center= 9.5D-16, -2.6D-16, -2.6D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.109423 1 P pz 13 1.021149 1 P pz + 8 -0.562887 1 P px 11 -0.518099 1 P px + 7 -0.284021 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.767400D-01 + MO Center= -2.5D-15, 3.0D-16, -1.5D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.098469 1 P px 11 1.011066 1 P px + 10 0.559534 1 P pz 13 0.515013 1 P pz + 5 -0.281216 1 P px 9 -0.167818 1 P py + 12 -0.154465 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.767400D-01 + MO Center= -9.6D-16, -6.3D-15, -4.4D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.232680 1 P py 12 1.134598 1 P py + 6 -0.315575 1 P py 8 0.156203 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.586316D-01 + MO Center= 1.9D-15, 5.7D-15, 3.6D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.825978 1 P s 3 1.468647 1 P s + 14 -0.156781 1 P dxx 17 -0.156781 1 P dyy + 19 -0.156781 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.257839D-01 + MO Center= -6.9D-18, 4.5D-17, 9.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.969996 1 P dzz 17 -0.693516 1 P dyy + 14 -0.276479 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 8.257839D-01 + MO Center= 4.5D-16, 1.2D-16, 6.8D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.957373 1 P dxx 17 -0.718934 1 P dyy + 19 -0.238439 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 8.257839D-01 + MO Center= 2.9D-16, 2.6D-16, 1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.595328 1 P dxy 16 0.662315 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 8.257839D-01 + MO Center= 1.0D-15, -1.3D-16, 2.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.594654 1 P dxz 15 -0.663380 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.257839D-01 + MO Center= -1.9D-17, 6.6D-16, 3.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.727610 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.427493D+00 + MO Center= 1.8D-17, -3.6D-17, -7.1D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.898965 1 P s 14 2.588849 1 P dxx + 17 2.588849 1 P dyy 19 2.588849 1 P dzz + 2 0.632400 1 P s 1 0.204816 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 9 7 8 11 + overlap 1.000 1.000 0.948 0.944 0.977 1.000 0.772 0.950 0.746 0.699 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 14 15 17 18 18 19 + overlap 0.675 0.924 1.000 0.873 0.871 0.712 0.624 0.781 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.68E-4 2.70E-4 2.71E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.60E-2 2.70E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.26 0.26 0.27 0.27 0.27 0.27 4.44E-2 0.0 0.0 0.0 +dft:xcrho 42 57 72 9.40E-2 9.67E-2 0.10 9.42E-2 9.56E-2 9.71E-2 1.35E-3 0.0 0.0 0.0 +dft:tabcd 42 57 72 5.80E-2 6.05E-2 6.20E-2 5.79E-2 6.03E-2 6.24E-2 8.67E-4 0.0 0.0 0.0 +dft:ebf 42 57 72 2.20E-2 2.40E-2 2.60E-2 2.33E-2 2.39E-2 2.50E-2 3.48E-4 0.0 0.0 0.0 +dft:excf 42 57 72 4.00E-2 4.40E-2 5.00E-2 4.22E-2 4.42E-2 4.61E-2 6.40E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 8.53E-4 8.54E-4 8.55E-4 6.58E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.69E-5 4.91E-5 8.19E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.18E-3 1.18E-3 1.18E-3 9.85E-5 0.0 0.0 0.0 +dft:diis 6 6 6 2.00E-3 2.00E-3 2.00E-3 4.06E-3 4.06E-3 4.06E-3 6.77E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.26 0.26 0.27 0.27 0.27 0.27 4.45E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.00E-3 3.00E-3 2.57E-3 2.65E-3 2.68E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 4.00E-3 6.00E-3 5.95E-3 5.96E-3 5.97E-3 5.97E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.30 0.30 0.30 0.31 0.31 0.31 0.31 0.0 0.0 0.0 +dft:total 1 1 1 0.30 0.31 0.31 0.32 0.32 0.32 0.32 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.13D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.567900 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 T T T T T 1.000000 1.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M08-SO Method XC Functional + Hartree-Fock (Exact) Exchange 0.568 + M08-SO gradient correction 1.000 + M08-SO Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 30.5 + Time prior to 1st pass: 30.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1733645313 -3.41D+02 2.18D-02 5.55D-02 30.5 + 8.90D-03 3.80D-02 + d= 0,ls=0.0,diis 2 -341.1929135617 -1.95D-02 4.06D-03 1.32D-03 30.6 + 5.13D-03 1.76D-03 + d= 0,ls=0.0,diis 3 -341.1938716543 -9.58D-04 9.66D-04 9.35D-05 30.6 + 6.92D-04 7.78D-05 + d= 0,ls=0.0,diis 4 -341.1939234772 -5.18D-05 1.20D-04 6.47D-07 30.7 + 1.12D-04 7.63D-07 + d= 0,ls=0.0,diis 5 -341.1939243869 -9.10D-07 3.56D-06 6.98D-10 30.7 + 3.46D-06 9.01D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.193924386855 + One electron energy = -471.356986696721 + Coulomb energy = 153.260099187701 + Exchange-Corr. energy = -23.097036877835 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989377 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.801896D+01 + MO Center= -4.9D-18, -1.6D-18, -6.3D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996489 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.837149D+00 + MO Center= 7.1D-17, 6.9D-17, 3.9D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.040067 1 P s 1 0.297814 1 P s + + Vector 3 Occ=1.000000D+00 E=-5.007120D+00 + MO Center= -5.3D-17, -9.6D-17, -1.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.934619 1 P py 5 0.340149 1 P px + + Vector 4 Occ=1.000000D+00 E=-5.007120D+00 + MO Center= -2.2D-17, 3.2D-19, -5.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.738129 1 P pz 5 0.610055 1 P px + 6 -0.277875 1 P py + + Vector 5 Occ=1.000000D+00 E=-5.007120D+00 + MO Center= -1.0D-17, -2.0D-17, 5.3D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.711581 1 P px 7 -0.666619 1 P pz + 6 -0.208538 1 P py + + Vector 6 Occ=1.000000D+00 E=-6.729109D-01 + MO Center= -1.1D-14, -1.1D-14, -1.1D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.572172 1 P s 4 -0.444887 1 P s + 2 0.354635 1 P s + + Vector 7 Occ=1.000000D+00 E=-3.143123D-01 + MO Center= -9.0D-16, -1.9D-15, -4.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.554390 1 P pz 8 -0.497346 1 P px + 13 -0.248756 1 P pz 9 -0.232404 1 P py + 11 0.223160 1 P px 7 -0.192259 1 P pz + 5 0.172476 1 P px + + Vector 8 Occ=1.000000D+00 E=-3.143123D-01 + MO Center= 5.6D-15, 5.7D-15, 7.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.530185 1 P pz 9 0.409980 1 P py + 8 0.399416 1 P px 13 -0.237895 1 P pz + 7 -0.183865 1 P pz 12 -0.183959 1 P py + 11 -0.179219 1 P px + + Vector 9 Occ=1.000000D+00 E=-3.143123D-01 + MO Center= -3.1D-15, -1.9D-15, -2.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.621786 1 P py 8 -0.449251 1 P px + 12 -0.278997 1 P py 6 -0.215631 1 P py + 11 0.201580 1 P px 5 0.155797 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.474788D-01 + MO Center= -3.9D-14, -5.3D-14, 3.1D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.894250 1 P py 9 0.797130 1 P py + 11 0.657832 1 P px 8 0.586388 1 P px + 13 -0.559131 1 P pz 10 -0.498406 1 P pz + 6 -0.193238 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.474788D-01 + MO Center= 2.8D-14, -6.1D-14, -6.2D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.839530 1 P pz 12 0.822533 1 P py + 10 0.748353 1 P pz 9 0.733201 1 P py + 11 -0.404576 1 P px 8 -0.360637 1 P px + 7 -0.181413 1 P pz 6 -0.177741 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.474788D-01 + MO Center= -8.0D-14, 2.0D-14, -6.0D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.973975 1 P px 8 0.868197 1 P px + 13 0.726371 1 P pz 10 0.647483 1 P pz + 12 -0.262316 1 P py 9 -0.233827 1 P py + 5 -0.210466 1 P px 7 -0.156961 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.917701D-01 + MO Center= 8.7D-14, 9.1D-14, 8.8D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.838537 1 P s 3 1.416133 1 P s + 14 -0.172383 1 P dxx 17 -0.172383 1 P dyy + 19 -0.172383 1 P dzz + + Vector 14 Occ=0.000000D+00 E= 6.620322D-01 + MO Center= 3.8D-15, 2.3D-15, -1.2D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.555969 1 P dxy 16 -0.758659 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 6.620322D-01 + MO Center= 4.2D-16, 4.6D-15, 3.7D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.921184 1 P dyy 19 -0.791435 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 6.620322D-01 + MO Center= 6.3D-15, 2.3D-15, 3.9D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.137149 1 P dxz 14 0.637961 1 P dxx + 15 0.560219 1 P dxy 19 -0.435409 1 P dzz + 18 0.343280 1 P dyz 17 -0.202553 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 6.620322D-01 + MO Center= 3.8D-15, 2.0D-15, 3.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.980043 1 P dxz 14 -0.758931 1 P dxx + 15 0.482298 1 P dxy 19 0.428100 1 P dzz + 17 0.330831 1 P dyy 18 0.263658 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 6.620322D-01 + MO Center= -9.8D-16, 3.1D-15, 3.2D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.676848 1 P dyz 16 -0.393852 1 P dxz + 15 -0.180273 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.191338D+00 + MO Center= 1.9D-16, 2.0D-16, 1.9D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.913925 1 P s 14 2.587650 1 P dxx + 17 2.587650 1 P dyy 19 2.587650 1 P dzz + 2 0.639187 1 P s 1 0.207103 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.800466D+01 + MO Center= -4.3D-18, -4.2D-18, -3.7D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996530 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.818367D+00 + MO Center= 1.0D-16, 1.2D-16, 9.7D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.040857 1 P s 1 0.297974 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.979715D+00 + MO Center= -6.9D-18, -5.7D-17, -1.2D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.794558 1 P py 5 -0.578133 1 P px + 7 0.164013 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.979715D+00 + MO Center= -2.7D-17, -3.0D-17, 5.8D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.596036 1 P px 7 -0.576056 1 P pz + 6 0.552595 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.979715D+00 + MO Center= -5.4D-17, -4.9D-17, -4.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.796066 1 P pz 5 0.550422 1 P px + 6 0.236171 1 P py + + Vector 6 Occ=1.000000D+00 E=-5.546726D-01 + MO Center= 2.0D-15, 1.5D-15, 1.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.662141 1 P s 4 -0.458892 1 P s + 2 0.364661 1 P s + + Vector 7 Occ=0.000000D+00 E=-7.834537D-02 + MO Center= -1.2D-15, -7.6D-16, -1.6D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.436359 1 P py 12 -0.423656 1 P py + 10 -0.308948 1 P pz 13 0.299954 1 P pz + 8 -0.216104 1 P px 11 0.209813 1 P px + 6 -0.167753 1 P py + + Vector 8 Occ=0.000000D+00 E=-7.834537D-02 + MO Center= -3.9D-15, -2.1D-15, -4.3D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.534657 1 P px 11 -0.519092 1 P px + 5 -0.205542 1 P px 9 0.176335 1 P py + 12 -0.171201 1 P py + + Vector 9 Occ=0.000000D+00 E=-7.834537D-02 + MO Center= -1.1D-15, -3.6D-15, -4.8D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.470641 1 P pz 13 -0.456940 1 P pz + 9 0.333251 1 P py 12 -0.323549 1 P py + 7 -0.180932 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.796235D-01 + MO Center= -1.6D-15, -3.3D-15, -2.7D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.932601 1 P py 12 0.884985 1 P py + 10 0.710468 1 P pz 13 0.674194 1 P pz + 8 0.359517 1 P px 11 0.341161 1 P px + 6 -0.238027 1 P py 7 -0.181332 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.796235D-01 + MO Center= -5.3D-16, -4.6D-16, -7.4D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.849392 1 P px 11 0.806024 1 P px + 9 -0.719415 1 P py 12 -0.682683 1 P py + 10 0.514528 1 P pz 13 0.488258 1 P pz + 5 -0.216790 1 P px 6 0.183616 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.796235D-01 + MO Center= -1.1D-15, -1.1D-15, 7.2D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.856889 1 P pz 13 -0.813138 1 P pz + 8 0.808111 1 P px 11 0.766851 1 P px + 9 0.341263 1 P py 12 0.323839 1 P py + 7 0.218703 1 P pz 5 -0.206254 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.478517D-01 + MO Center= 2.7D-15, 3.7D-15, 1.7D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.835137 1 P s 3 1.502815 1 P s + + Vector 14 Occ=0.000000D+00 E= 8.017459D-01 + MO Center= -5.7D-16, 1.8D-15, 1.9D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.840950 1 P dyy 19 -0.800877 1 P dzz + 15 -0.517442 1 P dxy 18 0.159271 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 8.017459D-01 + MO Center= 1.7D-15, 2.4D-15, 5.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.520716 1 P dxy 19 -0.424002 1 P dzz + 14 0.331859 1 P dxx 18 -0.228566 1 P dyz + 16 0.195921 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 8.017459D-01 + MO Center= 8.2D-16, 3.7D-16, 2.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.865399 1 P dxx 16 -0.740510 1 P dxz + 17 -0.456131 1 P dyy 15 -0.446042 1 P dxy + 19 -0.409267 1 P dzz + + Vector 17 Occ=0.000000D+00 E= 8.017459D-01 + MO Center= 1.9D-15, -1.8D-16, 1.5D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.543797 1 P dxz 15 -0.403813 1 P dxy + 14 0.370803 1 P dxx 17 -0.267507 1 P dyy + + Vector 18 Occ=0.000000D+00 E= 8.017459D-01 + MO Center= 3.7D-16, 1.9D-15, 1.4D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.704248 1 P dyz 15 0.240124 1 P dxy + 16 0.153232 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.391501D+00 + MO Center= 3.2D-16, 3.1D-16, 3.1D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.883049 1 P s 14 2.590004 1 P dxx + 17 2.590004 1 P dyy 19 2.590004 1 P dzz + 2 0.631279 1 P s 1 0.204156 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 4 6 8 9 7 12 + overlap 1.000 1.000 0.683 0.864 0.698 1.000 0.823 0.845 0.903 0.850 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 11 13 15 14 17 16 18 19 + overlap 0.787 0.898 1.000 0.732 0.937 0.720 0.963 0.918 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7504 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.24E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.45E-2 2.60E-2 2.65E-2 2.65E-2 2.65E-2 2.65E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.22 0.22 0.22 0.22 0.22 0.22 4.47E-2 0.0 0.0 0.0 +dft:xcrho 35 47 65 8.00E-2 8.27E-2 8.80E-2 7.76E-2 7.98E-2 8.28E-2 1.27E-3 0.0 0.0 0.0 +dft:tabcd 35 47 65 4.60E-2 4.92E-2 5.20E-2 4.74E-2 4.99E-2 5.22E-2 8.03E-4 0.0 0.0 0.0 +dft:ebf 35 47 65 1.60E-2 1.82E-2 2.20E-2 1.92E-2 1.99E-2 2.07E-2 3.18E-4 0.0 0.0 0.0 +dft:excf 35 47 65 3.30E-2 3.60E-2 3.90E-2 3.62E-2 3.68E-2 3.75E-2 5.78E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 7.24E-4 7.25E-4 7.26E-4 6.60E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.72E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 9.81E-4 9.82E-4 9.83E-4 9.83E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 3.40E-3 3.40E-3 3.40E-3 6.80E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.22 0.22 0.22 0.22 0.22 0.22 4.49E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 2.13E-3 2.20E-3 2.23E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.00E-3 5.00E-3 6.17E-3 6.19E-3 6.19E-3 6.19E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.26 0.26 0.26 0.27 0.27 0.27 0.27 0.0 0.0 0.0 +dft:total 1 1 1 0.26 0.27 0.27 0.27 0.27 0.27 0.27 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 T T T T T 1.000000 1.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M11-L Method XC Functional + M11-L gradient correction 1.000 + M11-L Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 30.8 + Time prior to 1st pass: 30.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1233084366 -3.41D+02 3.22D-02 1.39D-01 30.8 + 2.05D-02 1.25D-01 + d= 0,ls=0.0,diis 2 -341.1449995002 -2.17D-02 1.36D-02 7.47D-03 30.9 + 6.41D-03 4.56D-03 + d= 0,ls=0.0,diis 3 -341.1496997995 -4.70D-03 3.14D-03 8.21D-04 30.9 + 1.69D-03 6.13D-04 + d= 0,ls=0.0,diis 4 -341.1502007280 -5.01D-04 5.16D-05 3.01D-07 31.0 + 4.18D-05 2.66D-07 + d= 0,ls=0.0,diis 5 -341.1502008209 -9.29D-08 9.82D-06 4.94D-09 31.0 + 1.98D-06 9.13D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.150200820905 + One electron energy = -471.842914722147 + Coulomb energy = 153.841943348132 + Exchange-Corr. energy = -23.149229446889 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999988924 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.750485D+01 + MO Center= -6.9D-20, -2.0D-18, -6.2D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998337 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.943778D+00 + MO Center= -1.4D-16, -2.2D-16, -2.6D-17, r^2= 8.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.065062 1 P s 1 0.302193 1 P s + 3 0.206905 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.718293D+00 + MO Center= 1.1D-16, -3.6D-17, -9.2D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995551 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.718293D+00 + MO Center= -6.9D-18, 8.4D-17, 1.0D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.743491 1 P pz 6 0.662292 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.718293D+00 + MO Center= 1.6D-17, 7.5D-17, -1.0D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.743461 1 P py 7 -0.663087 1 P pz + + Vector 6 Occ=1.000000D+00 E=-5.719176D-01 + MO Center= -8.9D-15, -9.2D-15, -9.1D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.626919 1 P s 4 -0.382196 1 P s + 2 0.333931 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.358935D-01 + MO Center= -3.0D-15, -3.5D-15, 6.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.717114 1 P pz 13 -0.330432 1 P pz + 7 -0.250660 1 P pz 9 -0.245085 1 P py + 8 -0.158447 1 P px + + Vector 8 Occ=1.000000D+00 E=-2.358935D-01 + MO Center= -4.6D-15, 1.5D-15, -1.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.666701 1 P py 8 -0.365058 1 P px + 12 -0.307203 1 P py 6 -0.233039 1 P py + 11 0.168212 1 P px + + Vector 9 Occ=1.000000D+00 E=-2.358935D-01 + MO Center= 8.2D-15, 2.5D-15, 1.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.664117 1 P px 9 0.308006 1 P py + 11 -0.306012 1 P px 10 0.252003 1 P pz + 5 -0.232136 1 P px + + Vector 10 Occ=0.000000D+00 E= 1.792555D-01 + MO Center= -3.1D-15, -1.3D-14, -1.2D-13, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.234822 1 P pz 10 1.106536 1 P pz + 7 -0.269967 1 P pz + + Vector 11 Occ=0.000000D+00 E= 1.792555D-01 + MO Center= -3.4D-15, -1.1D-13, 9.4D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.234680 1 P py 9 1.106408 1 P py + 6 -0.269936 1 P py + + Vector 12 Occ=0.000000D+00 E= 1.792555D-01 + MO Center= -9.8D-14, 6.3D-16, 1.3D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.240725 1 P px 8 1.111825 1 P px + 5 -0.271257 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.104747D-01 + MO Center= 1.0D-13, 1.2D-13, 1.1D-13, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.852542 1 P s 3 1.455684 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.270415D-01 + MO Center= 1.5D-15, 4.4D-15, 1.0D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.979684 1 P dyy 14 -0.508565 1 P dxx + 19 -0.471119 1 P dzz 18 -0.287377 1 P dyz + 15 -0.185145 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 5.270415D-01 + MO Center= 2.7D-15, 4.4D-16, 4.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.848084 1 P dxx 19 -0.820716 1 P dzz + 18 -0.364197 1 P dyz 15 -0.244447 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 5.270415D-01 + MO Center= 1.9D-15, 3.4D-15, 3.8D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.531289 1 P dyz 15 0.596393 1 P dxy + 19 -0.312832 1 P dzz 17 0.192376 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 5.270415D-01 + MO Center= 4.1D-15, 1.1D-15, 7.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.412156 1 P dxz 15 -0.897484 1 P dxy + 18 0.417468 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 5.270415D-01 + MO Center= 2.5D-15, 3.4D-15, 2.0D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.320911 1 P dxy 16 0.991089 1 P dxz + 18 -0.515412 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.206551D+00 + MO Center= 1.7D-16, 1.3D-16, 5.2D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.895161 1 P s 14 2.588196 1 P dxx + 17 2.588196 1 P dyy 19 2.588196 1 P dzz + 2 0.609685 1 P s 1 0.195500 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.749912D+01 + MO Center= -3.3D-18, -1.8D-18, 1.0D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998346 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.929445D+00 + MO Center= -1.4D-16, -1.8D-16, -1.9D-16, r^2= 8.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.065440 1 P s 1 0.302333 1 P s + 3 0.209104 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.698271D+00 + MO Center= 3.6D-17, 2.2D-16, 6.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.938360 1 P py 7 0.318802 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.698271D+00 + MO Center= 1.1D-16, -5.0D-17, 6.8D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.798277 1 P px 7 0.531193 1 P pz + 6 -0.273149 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.698271D+00 + MO Center= -2.0D-17, 1.3D-17, -1.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.781167 1 P pz 5 -0.587289 1 P px + 6 -0.197213 1 P py + + Vector 6 Occ=1.000000D+00 E=-4.793730D-01 + MO Center= -8.4D-15, -8.5D-15, -8.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.668700 1 P s 4 -0.460706 1 P s + 2 0.342225 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.389206D-01 + MO Center= -9.5D-17, -2.3D-15, 5.1D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.664813 1 P pz 13 -0.431608 1 P pz + 7 -0.239878 1 P pz 9 -0.167245 1 P py + + Vector 8 Occ=0.000000D+00 E=-1.389206D-01 + MO Center= 9.4D-16, -1.7D-15, -1.1D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.600347 1 P px 11 -0.389756 1 P px + 9 -0.306756 1 P py 5 -0.216618 1 P px + 12 0.199151 1 P py + + Vector 9 Occ=0.000000D+00 E=-1.389206D-01 + MO Center= 4.8D-15, 9.2D-15, 1.0D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.594629 1 P py 12 -0.386044 1 P py + 8 0.330953 1 P px 6 -0.214554 1 P py + 11 -0.214861 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.664146D-01 + MO Center= -3.5D-15, -5.7D-16, 4.5D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.945078 1 P pz 10 0.910164 1 P pz + 11 -0.744447 1 P px 8 -0.716945 1 P px + 7 -0.225625 1 P pz 5 0.177727 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.664146D-01 + MO Center= 2.5D-15, -2.8D-15, 1.6D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.841549 1 P py 9 0.810460 1 P py + 11 -0.740808 1 P px 8 -0.713441 1 P px + 13 -0.458394 1 P pz 10 -0.441460 1 P pz + 6 -0.200908 1 P py 5 0.176858 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.664146D-01 + MO Center= 4.7D-15, 6.6D-15, 4.6D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.859749 1 P py 9 0.827988 1 P py + 11 0.603430 1 P px 13 0.603182 1 P pz + 8 0.581138 1 P px 10 0.580899 1 P pz + 6 -0.205254 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.419066D-01 + MO Center= -3.3D-15, -2.8D-15, -1.0D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834543 1 P s 3 1.530016 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.564690D-01 + MO Center= 6.3D-17, 1.0D-15, 6.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.911374 1 P dyy 19 -0.777272 1 P dzz + 15 0.240485 1 P dxy 16 0.186894 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 7.564690D-01 + MO Center= 6.7D-16, 2.4D-16, 4.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.988223 1 P dxx 19 -0.613668 1 P dzz + 17 -0.374555 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 7.564690D-01 + MO Center= 9.5D-16, -9.2D-19, -6.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.350658 1 P dxy 16 -1.046540 1 P dxz + 18 -0.266387 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.564690D-01 + MO Center= 7.8D-16, 6.9D-16, 9.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.314154 1 P dxz 15 1.055846 1 P dxy + 18 0.259429 1 P dyz 17 -0.167709 1 P dyy + + Vector 18 Occ=0.000000D+00 E= 7.564690D-01 + MO Center= -6.0D-17, 3.5D-16, 8.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.688279 1 P dyz 16 -0.374621 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.393896D+00 + MO Center= 3.2D-16, 3.6D-16, 3.7D-16, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.871621 1 P s 14 2.589494 1 P dxx + 17 2.589494 1 P dyy 19 2.589494 1 P dzz + 2 0.603389 1 P s 1 0.193467 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 10 + overlap 1.000 1.000 0.802 0.868 0.679 0.999 0.945 0.831 0.805 0.754 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 10 13 14 15 18 16 17 19 + overlap 0.715 0.620 0.999 0.863 0.908 0.881 0.929 0.846 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7521 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.26E-4 2.29E-4 2.30E-4 4.60E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.52E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.22 0.22 0.23 0.23 0.23 0.23 4.59E-2 0.0 0.0 0.0 +dft:xcrho 30 47 70 7.50E-2 7.87E-2 8.00E-2 7.88E-2 7.99E-2 8.08E-2 1.15E-3 0.0 0.0 0.0 +dft:tabcd 30 47 70 4.90E-2 5.07E-2 5.30E-2 4.76E-2 5.00E-2 5.18E-2 7.40E-4 0.0 0.0 0.0 +dft:ebf 30 47 70 1.80E-2 1.92E-2 2.10E-2 1.93E-2 1.99E-2 2.08E-2 2.97E-4 0.0 0.0 0.0 +dft:excf 30 47 70 4.20E-2 4.30E-2 4.40E-2 4.21E-2 4.36E-2 4.55E-2 6.49E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.14E-4 7.14E-4 7.15E-4 6.50E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.86E-5 4.00E-5 4.05E-5 8.11E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 9.81E-4 9.83E-4 9.83E-4 9.83E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 3.40E-3 3.40E-3 3.40E-3 6.80E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.22 0.22 0.23 0.23 0.23 0.23 4.60E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 2.14E-3 2.21E-3 2.24E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 4.50E-3 6.00E-3 5.82E-3 5.84E-3 5.85E-3 5.85E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.26 0.26 0.26 0.27 0.27 0.27 0.27 0.0 0.0 0.0 +dft:total 1 1 1 0.26 0.27 0.27 0.28 0.28 0.28 0.28 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 6.28D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 T T T T T 1.000000 1.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M11 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + M11 gradient correction 1.000 + M11 Correlation Potential 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.43 + Beta : 0.57 + Gamma : 0.25 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 31.0 + Time prior to 1st pass: 31.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1815941883 -3.41D+02 1.87D-02 5.38D-02 31.1 + 9.01D-03 3.75D-02 + d= 0,ls=0.0,diis 2 -341.2039853691 -2.24D-02 3.16D-03 7.61D-04 31.1 + 2.55D-03 9.40D-04 + d= 0,ls=0.0,diis 3 -341.2045328398 -5.47D-04 6.51D-04 3.82D-05 31.2 + 3.39D-04 2.22D-05 + d= 0,ls=0.0,diis 4 -341.2045660212 -3.32D-05 2.56D-04 2.44D-06 31.2 + 2.96D-04 3.29D-06 + d= 0,ls=0.0,diis 5 -341.2045698004 -3.78D-06 1.41D-05 9.64D-09 31.3 + 3.05D-05 3.51D-08 + d= 0,ls=0.0,diis 6 -341.2045698240 -2.36D-08 1.79D-06 1.80D-10 31.3 + 2.24D-06 1.78D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.204569823964 + One electron energy = -471.365239496248 + Coulomb energy = 153.266340322859 + Exchange-Corr. energy = -23.105670650575 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989885 + + Total iterative time = 0.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.765296D+01 + MO Center= 1.0D-18, -3.7D-18, 1.0D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996817 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.739575D+00 + MO Center= -7.0D-17, -1.0D-16, -6.0D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.038992 1 P s 1 0.296669 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.936405D+00 + MO Center= 1.6D-17, 3.4D-17, -1.5D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.889622 1 P py 5 -0.438500 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.936405D+00 + MO Center= 6.0D-17, 7.7D-17, 1.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.840947 1 P px 7 0.378774 1 P pz + 6 0.375873 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.936405D+00 + MO Center= 2.4D-18, -1.6D-17, -8.1D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.916646 1 P pz 5 -0.304086 1 P px + 6 -0.243382 1 P py + + Vector 6 Occ=1.000000D+00 E=-7.200695D-01 + MO Center= -1.5D-16, 1.1D-16, -2.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.587449 1 P s 4 -0.474065 1 P s + 2 0.360200 1 P s + + Vector 7 Occ=1.000000D+00 E=-3.598694D-01 + MO Center= 2.7D-16, 2.8D-17, 5.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.774282 1 P py 12 -0.336412 1 P py + 6 -0.270164 1 P py + + Vector 8 Occ=1.000000D+00 E=-3.598694D-01 + MO Center= -3.4D-17, 1.2D-16, 3.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.770283 1 P px 11 -0.334674 1 P px + 5 -0.268768 1 P px 10 0.151153 1 P pz + + Vector 9 Occ=1.000000D+00 E=-3.598694D-01 + MO Center= 1.5D-16, -2.1D-17, 8.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.760125 1 P pz 13 -0.330261 1 P pz + 7 -0.265224 1 P pz 8 -0.159286 1 P px + + Vector 10 Occ=0.000000D+00 E= 3.090138D-01 + MO Center= -2.7D-16, -1.9D-16, 9.8D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.242179 1 P px 8 1.100234 1 P px + 5 -0.267974 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.090138D-01 + MO Center= -2.6D-16, -2.7D-15, 3.3D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.243327 1 P py 9 1.101251 1 P py + 6 -0.268222 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.090138D-01 + MO Center= -2.5D-16, -9.8D-17, -2.8D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.241868 1 P pz 10 1.099959 1 P pz + 7 -0.267907 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.467334D-01 + MO Center= 8.8D-16, 2.8D-15, 2.7D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.831256 1 P s 3 1.509700 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.183781D-01 + MO Center= 9.7D-17, -2.3D-16, 3.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.483508 1 P dyz 16 -0.822018 1 P dxz + 15 0.263165 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 7.183781D-01 + MO Center= -3.6D-16, 1.1D-16, 8.5D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.920376 1 P dyy 14 -0.781962 1 P dxx + 18 0.167323 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 7.183781D-01 + MO Center= -1.5D-16, 3.8D-17, -2.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.987188 1 P dzz 14 -0.620439 1 P dxx + 17 -0.366749 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 7.183781D-01 + MO Center= 5.1D-16, 6.6D-16, 1.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.683478 1 P dxy 16 0.396774 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 7.183781D-01 + MO Center= 2.5D-16, 2.0D-16, -3.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.467601 1 P dxz 18 0.868201 1 P dyz + 15 -0.302246 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.350681D+00 + MO Center= 3.1D-17, 3.2D-17, -1.8D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.889245 1 P s 14 2.590026 1 P dxx + 17 2.590026 1 P dyy 19 2.590026 1 P dzz + 2 0.636500 1 P s 1 0.205172 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.764134D+01 + MO Center= 2.2D-18, 1.4D-18, 2.8D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996848 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.720158D+00 + MO Center= -2.2D-17, -1.1D-16, -1.2D-16, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.039590 1 P s 1 0.296770 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.912242D+00 + MO Center= -9.2D-18, -3.4D-17, -3.4D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.873708 1 P px 6 -0.415833 1 P py + 7 0.233559 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.912242D+00 + MO Center= 4.8D-17, 2.0D-16, 5.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.759116 1 P py 7 0.612847 1 P pz + 5 0.197468 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.912242D+00 + MO Center= -5.5D-18, -4.7D-18, -2.0D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.748800 1 P pz 6 -0.491588 1 P py + 5 -0.434135 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.904068D-01 + MO Center= -1.6D-16, -1.2D-16, -7.1D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.682589 1 P s 4 -0.453338 1 P s + 2 0.368444 1 P s + + Vector 7 Occ=0.000000D+00 E=-3.027710D-02 + MO Center= 4.8D-17, 5.1D-17, -1.3D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.439206 1 P px 11 -0.422580 1 P px + 10 -0.377668 1 P pz 13 0.363371 1 P pz + 5 -0.169659 1 P px + + Vector 8 Occ=0.000000D+00 E=-3.027710D-02 + MO Center= 5.1D-16, 8.8D-17, 5.1D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.436356 1 P pz 13 -0.419838 1 P pz + 8 0.373890 1 P px 11 -0.359736 1 P px + 7 -0.168558 1 P pz + + Vector 9 Occ=0.000000D+00 E=-3.027710D-02 + MO Center= 8.1D-18, 4.2D-16, 3.7D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.574576 1 P py 12 -0.552825 1 P py + 6 -0.221950 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.257395D-01 + MO Center= -1.2D-15, -5.2D-17, 4.2D-17, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.218215 1 P px 11 1.158412 1 P px + 5 -0.312359 1 P px + + Vector 11 Occ=0.000000D+00 E= 3.257395D-01 + MO Center= -2.1D-16, 1.2D-15, 9.3D-17, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.217919 1 P py 12 1.158131 1 P py + 6 -0.312283 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.257395D-01 + MO Center= -4.6D-17, -3.5D-17, -1.5D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.224683 1 P pz 13 1.164563 1 P pz + 7 -0.314018 1 P pz + + Vector 13 Occ=0.000000D+00 E= 4.027173D-01 + MO Center= 7.1D-16, -1.2D-15, 1.1D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.836409 1 P s 3 1.556219 1 P s + + Vector 14 Occ=0.000000D+00 E= 8.425357D-01 + MO Center= 6.8D-17, -1.5D-16, -1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.954902 1 P dyy 14 -0.722043 1 P dxx + 19 -0.232859 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 8.425357D-01 + MO Center= 1.7D-16, 4.5D-17, -3.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.959162 1 P dzz 14 -0.681918 1 P dxx + 17 -0.277243 1 P dyy 15 -0.250314 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 8.425357D-01 + MO Center= 1.6D-16, -1.2D-16, 2.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.690238 1 P dxy 18 0.286951 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.425357D-01 + MO Center= 8.4D-17, 1.6D-16, -1.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.611805 1 P dyz 16 0.555676 1 P dxz + 15 -0.258338 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.425357D-01 + MO Center= -1.4D-16, 3.9D-17, -1.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.636910 1 P dxz 18 -0.543271 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.468424D+00 + MO Center= -4.4D-17, 2.0D-17, -2.3D-17, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.866831 1 P s 14 2.591152 1 P dxx + 17 2.591152 1 P dyy 19 2.591152 1 P dzz + 2 0.630606 1 P s 1 0.203070 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 8 7 10 + overlap 1.000 1.000 0.738 0.689 0.946 1.000 0.979 0.773 0.768 0.972 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 18 14 15 16 17 19 + overlap 0.972 0.980 1.000 0.703 0.990 0.980 0.939 0.763 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.67E-4 2.69E-4 2.70E-4 4.50E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.52E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.29 0.29 0.29 0.29 0.29 0.29 4.91E-2 0.0 0.0 0.0 +dft:xcrho 42 57 72 8.90E-2 9.35E-2 9.60E-2 9.28E-2 9.57E-2 9.85E-2 1.37E-3 0.0 0.0 0.0 +dft:tabcd 42 57 72 5.40E-2 5.85E-2 6.20E-2 5.94E-2 5.99E-2 6.10E-2 8.47E-4 0.0 0.0 0.0 +dft:ebf 42 57 72 2.50E-2 2.55E-2 2.70E-2 2.37E-2 2.41E-2 2.45E-2 3.40E-4 0.0 0.0 0.0 +dft:excf 42 57 72 5.10E-2 5.45E-2 5.80E-2 5.07E-2 5.26E-2 5.55E-2 7.70E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 8.49E-4 8.51E-4 8.54E-4 6.57E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.72E-5 4.83E-5 5.05E-5 8.42E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.17E-3 1.17E-3 1.17E-3 9.77E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 4.05E-3 4.05E-3 4.05E-3 6.76E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.29 0.29 0.29 0.30 0.30 0.30 4.92E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.75E-3 3.00E-3 2.60E-3 2.67E-3 2.71E-3 2.98E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 4.25E-3 6.00E-3 5.55E-3 5.56E-3 5.57E-3 5.57E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.33 0.33 0.33 0.34 0.34 0.34 0.34 0.0 0.0 0.0 +dft:total 1 1 1 0.33 0.33 0.33 0.35 0.35 0.35 0.35 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 7.56D-05s + + + Task times cpu: 0.3s wall: 0.4s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.038420 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F T T 0.000000 1.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.038 local + S12g(GGA-part) Exchange Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 31.4 + Time prior to 1st pass: 31.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1804752002 -3.41D+02 2.77D-02 3.56D-02 31.4 + 1.11D-02 2.15D-02 + d= 0,ls=0.0,diis 2 -341.1964042630 -1.59D-02 1.12D-02 6.53D-03 31.5 + 7.42D-03 3.64D-03 + d= 0,ls=0.0,diis 3 -341.2010018571 -4.60D-03 2.04D-03 4.34D-04 31.5 + 1.34D-03 3.10D-04 + d= 0,ls=0.0,diis 4 -341.2012442716 -2.42D-04 4.02D-05 1.15D-07 31.5 + 1.31D-05 5.11D-08 + d= 0,ls=0.0,diis 5 -341.2012443503 -7.87D-08 6.08D-07 4.23D-11 31.6 + 1.38D-06 1.11D-10 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + + + Total DFT energy = -341.201244350321 + One electron energy = -471.464461788781 + Coulomb energy = 153.380803969264 + Exchange-Corr. energy = -23.117586530804 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989575 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.634966D+01 + MO Center= -2.0D-18, 3.3D-18, -2.0D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996855 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.379439D+00 + MO Center= 5.8D-17, 4.1D-17, 1.2D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045012 1 P s 1 0.298514 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.574963D+00 + MO Center= -9.1D-17, -8.6D-17, -1.3D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.590706 1 P pz 6 0.575765 1 P py + 5 0.557402 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.574963D+00 + MO Center= -1.4D-17, 1.2D-17, -3.0D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.723616 1 P py 5 0.680857 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.574963D+00 + MO Center= -1.1D-20, 3.0D-17, -6.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.798907 1 P pz 5 -0.465696 1 P px + 6 -0.368796 1 P py + + Vector 6 Occ=1.000000D+00 E=-5.467237D-01 + MO Center= -2.4D-16, -2.3D-16, -5.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.582788 1 P s 4 -0.434071 1 P s + 2 0.353536 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.345093D-01 + MO Center= 7.0D-16, 4.2D-16, 1.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.583302 1 P px 10 0.375710 1 P pz + 9 0.363137 1 P py 11 -0.258286 1 P px + 5 -0.204678 1 P px 13 -0.166364 1 P pz + 12 -0.160797 1 P py + + Vector 8 Occ=1.000000D+00 E=-2.345093D-01 + MO Center= 9.4D-17, 8.2D-17, -7.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.649732 1 P py 8 -0.434653 1 P px + 12 -0.287701 1 P py 6 -0.227988 1 P py + 11 0.192464 1 P px 5 0.152517 1 P px + + Vector 9 Occ=1.000000D+00 E=-2.345093D-01 + MO Center= -7.1D-17, -1.5D-16, 1.5D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.685505 1 P pz 13 -0.303541 1 P pz + 8 -0.290006 1 P px 9 -0.243407 1 P py + 7 -0.240540 1 P pz + + Vector 10 Occ=0.000000D+00 E= 1.952679D-01 + MO Center= -4.8D-15, 5.2D-16, 1.8D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.232809 1 P px 8 1.096006 1 P px + 5 -0.267628 1 P px 12 -0.158707 1 P py + + Vector 11 Occ=0.000000D+00 E= 1.952679D-01 + MO Center= 1.6D-16, 2.2D-15, -8.6D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.188050 1 P py 9 1.056213 1 P py + 13 -0.341219 1 P pz 10 -0.303354 1 P pz + 6 -0.257912 1 P py + + Vector 12 Occ=0.000000D+00 E= 1.952679D-01 + MO Center= -4.7D-16, -1.6D-15, -5.9D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.195231 1 P pz 10 1.062598 1 P pz + 12 0.332729 1 P py 9 0.295807 1 P py + 7 -0.259471 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.383072D-01 + MO Center= 4.5D-15, -1.0D-15, 6.0D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.841131 1 P s 3 1.494986 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.564188D-01 + MO Center= -4.4D-17, 5.8D-17, -4.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.996480 1 P dxx 19 -0.565782 1 P dzz + 17 -0.430699 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.564188D-01 + MO Center= -1.6D-17, 2.6D-16, 1.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.902111 1 P dyy 19 -0.823969 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 5.564188D-01 + MO Center= 5.7D-16, 8.2D-16, -1.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.704511 1 P dxy 16 -0.270914 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 5.564188D-01 + MO Center= 4.5D-16, -2.3D-16, 3.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.525648 1 P dxz 18 -0.798922 1 P dyz + 15 0.176321 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.564188D-01 + MO Center= 1.1D-16, 6.5D-17, 1.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.529906 1 P dyz 16 0.772579 1 P dxz + 15 0.248608 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.143421D+00 + MO Center= -3.3D-17, 4.6D-17, 1.7D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.893201 1 P s 14 2.589694 1 P dxx + 17 2.589694 1 P dyy 19 2.589694 1 P dzz + 2 0.631296 1 P s 1 0.203624 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.634004D+01 + MO Center= -4.7D-18, -2.3D-18, 1.0D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996887 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.370566D+00 + MO Center= -1.3D-17, -4.5D-17, 4.2D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044014 1 P s 1 0.298103 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.561370D+00 + MO Center= -2.9D-17, 2.4D-17, 2.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.990685 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.561370D+00 + MO Center= -9.0D-18, -2.3D-17, -5.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.707180 1 P px 7 0.700576 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.561370D+00 + MO Center= 8.9D-17, -1.2D-17, -9.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.705036 1 P pz 5 0.696172 1 P px + + Vector 6 Occ=1.000000D+00 E=-4.372833D-01 + MO Center= 1.5D-16, 8.9D-17, 1.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.674287 1 P s 4 -0.455198 1 P s + 2 0.364475 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.327778D-01 + MO Center= -2.0D-16, 1.7D-17, -1.6D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.664050 1 P px 11 -0.400366 1 P px + 5 -0.239987 1 P px 9 -0.204292 1 P py + + Vector 8 Occ=0.000000D+00 E=-1.327778D-01 + MO Center= -2.8D-16, -1.7D-16, -3.7D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.645926 1 P pz 13 -0.389439 1 P pz + 7 -0.233437 1 P pz 9 0.210922 1 P py + 8 0.202475 1 P px + + Vector 9 Occ=0.000000D+00 E=-1.327778D-01 + MO Center= -9.0D-17, -1.1D-16, 1.4D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.645354 1 P py 12 -0.389094 1 P py + 10 -0.255885 1 P pz 6 -0.233230 1 P py + 13 0.154277 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.545401D-01 + MO Center= 1.0D-15, -8.1D-17, 3.0D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.168333 1 P px 8 1.107208 1 P px + 12 -0.329312 1 P py 9 -0.312083 1 P py + 5 -0.275768 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.545401D-01 + MO Center= -5.0D-17, 7.0D-18, 2.4D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.055512 1 P py 9 1.000290 1 P py + 13 -0.556731 1 P pz 10 -0.527604 1 P pz + 6 -0.249139 1 P py 11 0.246595 1 P px + 8 0.233693 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.545401D-01 + MO Center= 6.7D-16, 1.6D-15, 3.4D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.078655 1 P pz 10 1.022223 1 P pz + 12 0.512164 1 P py 9 0.485369 1 P py + 7 -0.254601 1 P pz 11 0.243012 1 P px + 8 0.230298 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.922581D-01 + MO Center= -1.8D-15, -1.3D-15, -2.8D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.835963 1 P s 3 1.550886 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.817607D-01 + MO Center= -3.0D-16, -2.2D-18, 3.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.882505 1 P dxx 17 -0.831885 1 P dyy + 15 -0.157697 1 P dxy 18 -0.158066 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 6.817607D-01 + MO Center= -2.4D-16, 7.4D-17, -3.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.992390 1 P dzz 17 -0.544066 1 P dyy + 14 -0.448325 1 P dxx 16 0.155200 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.817607D-01 + MO Center= 3.3D-18, 8.2D-17, 5.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.608662 1 P dxy 16 -0.540538 1 P dxz + 18 -0.328268 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.817607D-01 + MO Center= 4.7D-16, 1.7D-17, -3.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.406894 1 P dxz 18 0.770806 1 P dyz + 15 0.615221 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.817607D-01 + MO Center= -9.5D-18, 6.2D-17, -4.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.506385 1 P dyz 16 -0.837291 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.188436D+00 + MO Center= 6.3D-17, 9.1D-18, -4.7D-18, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.869032 1 P s 14 2.590974 1 P dxx + 17 2.590974 1 P dyy 19 2.590974 1 P dzz + 2 0.625868 1 P s 1 0.201785 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 8 7 9 10 + overlap 1.000 1.000 0.806 0.672 0.859 1.000 0.786 0.769 0.673 0.986 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 18 17 19 + overlap 0.973 0.975 1.000 0.843 0.851 0.978 0.826 0.805 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.26E-4 2.28E-4 2.29E-4 4.58E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.50E-2 2.50E-2 2.63E-2 2.63E-2 2.63E-2 2.63E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.16 0.16 0.16 0.16 0.16 0.16 3.24E-2 0.0 0.0 0.0 +dft:xcrho 40 47 60 2.80E-2 3.05E-2 3.40E-2 3.18E-2 3.25E-2 3.31E-2 5.52E-4 0.0 0.0 0.0 +dft:tabcd 40 47 60 4.30E-2 4.45E-2 4.50E-2 4.25E-2 4.55E-2 4.73E-2 7.89E-4 0.0 0.0 0.0 +dft:ebf 40 47 60 1.50E-2 2.02E-2 2.30E-2 1.89E-2 1.97E-2 2.01E-2 3.34E-4 0.0 0.0 0.0 +dft:excf 40 47 60 2.80E-2 3.15E-2 3.40E-2 2.98E-2 3.08E-2 3.14E-2 5.23E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 7.50E-4 1.00E-3 7.11E-4 7.12E-4 7.13E-4 6.48E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.77E-5 3.91E-5 4.15E-5 8.30E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 9.82E-4 9.84E-4 9.85E-4 9.85E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.40E-3 3.40E-3 3.40E-3 6.80E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.16 0.16 0.16 0.16 0.16 0.16 3.25E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.00E-3 1.00E-3 2.14E-3 2.20E-3 2.23E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.00E-3 6.00E-3 5.92E-3 5.93E-3 5.93E-3 5.93E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.20 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0 +dft:total 1 1 1 0.21 0.21 0.21 0.22 0.22 0.22 0.22 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 3.14D-05s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.250000 + 2 F F T F F 0.000000 0.769080 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F T T 0.000000 0.750000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + Slater Exchange Functional 0.769 local + S12h(GGA-part) Exchange Functional 0.750 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 31.6 + Time prior to 1st pass: 31.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1851444318 -3.41D+02 2.34D-02 3.00D-02 31.6 + 9.16D-03 1.40D-02 + d= 0,ls=0.0,diis 2 -341.2028971551 -1.78D-02 6.07D-03 2.59D-03 31.7 + 5.49D-03 2.33D-03 + d= 0,ls=0.0,diis 3 -341.2047352114 -1.84D-03 9.53D-04 9.12D-05 31.7 + 4.09D-04 5.62D-05 + d= 0,ls=0.0,diis 4 -341.2047791760 -4.40D-05 4.44D-05 9.89D-08 31.7 + 1.09D-04 5.62D-07 + d= 0,ls=0.0,diis 5 -341.2047795573 -3.81D-07 3.24D-06 4.51D-10 31.8 + 9.17D-06 2.98D-09 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + + + Total DFT energy = -341.204779557299 + One electron energy = -471.469132263698 + Coulomb energy = 153.388820275597 + Exchange-Corr. energy = -23.124467569199 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989555 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.727084D+01 + MO Center= -1.7D-18, 3.9D-18, -1.6D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996885 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.665331D+00 + MO Center= 7.6D-18, 4.7D-17, -9.9D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045998 1 P s 1 0.298899 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.788665D+00 + MO Center= 6.6D-17, -9.2D-17, 3.6D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.784155 1 P py 7 -0.470574 1 P pz + 5 -0.394846 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.788665D+00 + MO Center= 1.3D-17, -4.7D-17, 4.0D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.829736 1 P px 6 0.522705 1 P py + 7 0.174816 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.788665D+00 + MO Center= -5.0D-17, 1.9D-17, -1.0D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.860374 1 P pz 5 -0.384548 1 P px + 6 0.322681 1 P py + + Vector 6 Occ=1.000000D+00 E=-6.239268D-01 + MO Center= -1.3D-17, -9.3D-17, 5.8D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.580198 1 P s 4 -0.441824 1 P s + 2 0.352210 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.782782D-01 + MO Center= 8.5D-17, -2.0D-16, -1.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.719552 1 P py 12 -0.319119 1 P py + 10 0.301888 1 P pz 6 -0.251464 1 P py + + Vector 8 Occ=1.000000D+00 E=-2.782782D-01 + MO Center= 2.6D-16, 2.7D-17, -2.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.664468 1 P pz 9 -0.303060 1 P py + 13 -0.294689 1 P pz 8 -0.281735 1 P px + 7 -0.232214 1 P pz + + Vector 9 Occ=1.000000D+00 E=-2.782782D-01 + MO Center= -1.8D-16, 1.6D-16, 5.6D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.727679 1 P px 11 -0.322723 1 P px + 10 0.282991 1 P pz 5 -0.254304 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.303532D-01 + MO Center= -7.5D-17, -5.0D-16, 4.4D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.236709 1 P pz 10 1.099831 1 P pz + 7 -0.267703 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.303532D-01 + MO Center= 4.7D-16, -4.1D-15, -4.6D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.226440 1 P py 9 1.090699 1 P py + 6 -0.265480 1 P py 11 -0.159077 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.303532D-01 + MO Center= -3.3D-16, -2.2D-16, 9.8D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.233438 1 P px 8 1.096922 1 P px + 5 -0.266994 1 P px 12 0.160335 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.756141D-01 + MO Center= -5.4D-16, 4.5D-15, -3.8D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839310 1 P s 3 1.481090 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.242768D-01 + MO Center= 1.2D-16, 1.3D-16, -3.6D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.876485 1 P dyy 14 0.855089 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 6.242768D-01 + MO Center= -3.6D-17, -8.1D-17, 3.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.987490 1 P dzz 14 -0.510800 1 P dxx + 17 -0.476691 1 P dyy 16 -0.207538 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.242768D-01 + MO Center= 2.8D-16, 5.4D-16, 2.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.623097 1 P dxy 16 0.501759 1 P dxz + 18 0.268013 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.242768D-01 + MO Center= 3.8D-16, 4.2D-16, -5.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.346889 1 P dxz 18 0.899679 1 P dyz + 15 -0.587330 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.242768D-01 + MO Center= 1.8D-16, -2.8D-16, -1.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.451195 1 P dyz 16 -0.943868 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.248524D+00 + MO Center= -4.1D-17, 2.8D-18, 6.3D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.896902 1 P s 14 2.589313 1 P dxx + 17 2.589313 1 P dyy 19 2.589313 1 P dzz + 2 0.630524 1 P s 1 0.203434 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.725823D+01 + MO Center= -4.5D-18, -1.2D-18, 1.5D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996927 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.652809D+00 + MO Center= -1.4D-17, -3.0D-17, -5.9D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045425 1 P s 1 0.298595 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.768453D+00 + MO Center= -4.0D-18, 4.5D-17, 2.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.754873 1 P pz 6 0.623748 1 P py + 5 0.181653 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.768453D+00 + MO Center= 3.8D-17, -1.1D-18, -2.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.970057 1 P px 7 -0.225361 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.768453D+00 + MO Center= -2.9D-18, -4.5D-17, 1.1D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.776361 1 P py 7 -0.609321 1 P pz + + Vector 6 Occ=1.000000D+00 E=-4.833355D-01 + MO Center= -1.7D-16, 1.8D-16, 8.2D-19, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.658323 1 P s 4 -0.456915 1 P s + 2 0.360657 1 P s + + Vector 7 Occ=0.000000D+00 E=-9.702443D-02 + MO Center= 7.6D-17, -9.7D-17, 4.2D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.647747 1 P pz 13 -0.464345 1 P pz + 7 -0.238412 1 P pz + + Vector 8 Occ=0.000000D+00 E=-9.702443D-02 + MO Center= 2.3D-16, 4.7D-17, 7.6D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.616810 1 P px 11 -0.442167 1 P px + 5 -0.227025 1 P px 9 -0.198416 1 P py + + Vector 9 Occ=0.000000D+00 E=-9.702443D-02 + MO Center= -4.3D-17, -6.5D-17, 6.2D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.631922 1 P py 12 -0.453001 1 P py + 6 -0.232587 1 P py 8 0.199707 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.918579D-01 + MO Center= 7.0D-16, -3.6D-15, -7.0D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.138606 1 P py 9 1.120725 1 P py + 13 0.284491 1 P pz 6 -0.281526 1 P py + 10 0.280023 1 P pz 11 -0.253796 1 P px + 8 -0.249810 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.918579D-01 + MO Center= 1.2D-15, 1.3D-15, -4.2D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.107901 1 P pz 10 1.090502 1 P pz + 12 -0.345504 1 P py 9 -0.340078 1 P py + 11 -0.308143 1 P px 8 -0.303304 1 P px + 7 -0.273934 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.918579D-01 + MO Center= -5.7D-15, -8.2D-16, -1.9D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.132434 1 P px 8 1.114650 1 P px + 13 0.365226 1 P pz 10 0.359491 1 P pz + 5 -0.280000 1 P px 12 0.161165 1 P py + 9 0.158634 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.282085D-01 + MO Center= 3.6D-15, 2.9D-15, 6.7D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.835600 1 P s 3 1.522221 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.446775D-01 + MO Center= 1.0D-16, -1.7D-16, 3.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.689838 1 P dxy 16 -0.367319 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 7.446775D-01 + MO Center= 9.5D-17, -2.1D-17, 5.2D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.877772 1 P dyy 14 0.828786 1 P dxx + 18 -0.191817 1 P dyz 16 0.180902 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.446775D-01 + MO Center= -8.0D-17, -1.5D-16, 3.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.987774 1 P dzz 14 -0.551286 1 P dxx + 17 -0.436488 1 P dyy 16 0.240703 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 7.446775D-01 + MO Center= -7.4D-17, 1.6D-16, -7.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.371757 1 P dyz 16 -0.975420 1 P dxz + 15 -0.249633 1 P dxy 17 -0.185833 1 P dyy + + Vector 18 Occ=0.000000D+00 E= 7.446775D-01 + MO Center= -2.5D-17, -6.3D-17, -1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.350174 1 P dxz 18 1.037884 1 P dyz + 15 0.266706 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.288992D+00 + MO Center= -6.3D-18, -5.9D-18, -5.4D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.878270 1 P s 14 2.590377 1 P dxx + 17 2.590377 1 P dyy 19 2.590377 1 P dzz + 2 0.626108 1 P s 1 0.201970 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 9 7 8 11 + overlap 1.000 1.000 0.956 0.766 0.787 1.000 0.839 0.766 0.806 0.938 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 15 16 14 18 17 19 + overlap 0.982 0.947 1.000 0.987 0.962 0.862 0.856 0.965 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 0.00D+00 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.23E-4 2.24E-4 4.49E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.16 0.16 0.16 0.16 0.16 0.16 3.26E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 3.10E-2 3.35E-2 3.50E-2 3.14E-2 3.24E-2 3.43E-2 5.72E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 4.40E-2 4.70E-2 5.00E-2 4.44E-2 4.54E-2 4.78E-2 7.96E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.40E-2 1.90E-2 2.40E-2 1.89E-2 1.97E-2 2.03E-2 3.38E-4 0.0 0.0 0.0 +dft:excf 35 47 60 2.70E-2 2.92E-2 3.30E-2 2.93E-2 3.07E-2 3.22E-2 5.37E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.17E-4 7.19E-4 7.22E-4 6.56E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.71E-5 3.93E-5 7.87E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.75E-3 3.00E-3 9.98E-4 9.99E-4 9.99E-4 9.99E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 3.40E-3 3.40E-3 3.40E-3 6.80E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.16 0.16 0.16 0.16 0.16 0.16 3.27E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 2.15E-3 2.21E-3 2.23E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.50E-3 6.00E-3 5.82E-3 5.82E-3 5.82E-3 5.82E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.20 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0 +dft:total 1 1 1 0.21 0.21 0.21 0.22 0.22 0.22 0.22 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 0.00D+00s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F T T T 0.000000 1.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA Method XC Functional + SOGGA gradient correction 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 31.8 + Time prior to 1st pass: 31.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.3550879123 -3.40D+02 2.62D-02 5.60D-02 31.8 + 8.00D-03 3.84D-02 + d= 0,ls=0.0,diis 2 -340.3705410693 -1.55D-02 1.17D-02 5.49D-03 31.9 + 7.00D-03 2.71D-03 + d= 0,ls=0.0,diis 3 -340.3740147440 -3.47D-03 3.24D-03 1.03D-03 31.9 + 1.86D-03 6.29D-04 + d= 0,ls=0.0,diis 4 -340.3746035584 -5.89D-04 5.94D-05 2.23D-07 31.9 + 1.14D-05 1.53D-08 + d= 0,ls=0.0,diis 5 -340.3746037067 -1.48D-07 1.23D-06 3.39D-10 32.0 + 4.75D-06 1.14D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -340.374603706703 + One electron energy = -471.294050332977 + Coulomb energy = 153.188887337514 + Exchange-Corr. energy = -22.269440711240 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989186 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.621093D+01 + MO Center= 1.5D-19, -3.3D-20, -1.3D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996504 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.329796D+00 + MO Center= -1.8D-17, 3.5D-17, -2.7D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.040906 1 P s 1 0.297890 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.558586D+00 + MO Center= -1.4D-17, 1.7D-17, 1.4D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.780620 1 P px 6 0.526705 1 P py + 7 0.320441 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.558586D+00 + MO Center= -4.4D-17, -1.6D-18, -1.3D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.938507 1 P pz 5 -0.310459 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.558586D+00 + MO Center= 6.9D-17, 6.2D-17, -5.5D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.836518 1 P py 5 -0.532650 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.364102D-01 + MO Center= -3.6D-17, -4.4D-16, 7.6D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.608503 1 P s 4 -0.441310 1 P s + 2 0.360255 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.277823D-01 + MO Center= 1.5D-16, 4.4D-16, -7.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.767228 1 P py 12 -0.348447 1 P py + 6 -0.271405 1 P py + + Vector 8 Occ=1.000000D+00 E=-2.277823D-01 + MO Center= 1.7D-16, -8.0D-17, 1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.754653 1 P pz 13 -0.342736 1 P pz + 7 -0.266957 1 P pz + + Vector 9 Occ=1.000000D+00 E=-2.277823D-01 + MO Center= -2.4D-16, 8.0D-17, -8.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.763146 1 P px 11 -0.346593 1 P px + 5 -0.269961 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.005571D-01 + MO Center= 1.9D-15, 5.8D-17, -5.3D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.168315 1 P pz 10 1.043873 1 P pz + 11 -0.421539 1 P px 8 -0.376639 1 P px + 7 -0.256661 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.005571D-01 + MO Center= 7.6D-15, -3.6D-15, 2.7D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.087212 1 P px 8 0.971408 1 P px + 12 -0.460471 1 P py 9 -0.411425 1 P py + 13 0.385823 1 P pz 10 0.344727 1 P pz + 5 -0.238844 1 P px + + Vector 12 Occ=0.000000D+00 E= 2.005571D-01 + MO Center= -8.7D-16, -2.2D-15, -2.5D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.153526 1 P py 9 1.030658 1 P py + 11 0.428017 1 P px 8 0.382427 1 P px + 6 -0.253412 1 P py 13 0.170598 1 P pz + 10 0.152427 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.356369D-01 + MO Center= -8.5D-15, 5.0D-15, 3.0D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839394 1 P s 3 1.512159 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.676886D-01 + MO Center= 1.0D-16, -1.9D-18, 4.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.918374 1 P dzz 14 -0.791485 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 5.676886D-01 + MO Center= -5.7D-17, 2.1D-16, -3.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.954313 1 P dyy 14 -0.566414 1 P dxx + 18 0.449147 1 P dyz 19 -0.387899 1 P dzz + 16 0.154983 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.676886D-01 + MO Center= 4.2D-17, 2.1D-16, -1.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.653536 1 P dyz 17 -0.257609 1 P dyy + 14 0.225922 1 P dxx + + Vector 17 Occ=0.000000D+00 E= 5.676886D-01 + MO Center= 1.2D-16, 1.0D-15, -6.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.446604 1 P dxy 16 -0.946831 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 5.676886D-01 + MO Center= 5.7D-16, 7.7D-17, 2.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.436762 1 P dxz 15 0.935511 1 P dxy + 18 -0.199922 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.142020D+00 + MO Center= 4.2D-17, 1.2D-17, -8.2D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.886421 1 P s 14 2.590267 1 P dxx + 17 2.590267 1 P dyy 19 2.590267 1 P dzz + 2 0.633791 1 P s 1 0.204713 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.619918D+01 + MO Center= 7.9D-19, 5.4D-19, -9.0D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996528 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.317555D+00 + MO Center= 2.8D-17, -2.5D-17, -2.5D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041345 1 P s 1 0.297989 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.542130D+00 + MO Center= -2.3D-18, -4.6D-17, -1.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.921118 1 P py 5 -0.365563 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.542130D+00 + MO Center= 5.3D-17, -8.4D-18, 7.3D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.899845 1 P px 6 0.377072 1 P py + 7 0.197175 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.542130D+00 + MO Center= 3.2D-17, -9.9D-18, 7.4D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.971194 1 P pz 5 -0.217773 1 P px + + Vector 6 Occ=1.000000D+00 E=-4.346338D-01 + MO Center= 5.3D-17, -4.8D-16, 3.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.641959 1 P s 4 -0.456574 1 P s + 2 0.363424 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.319614D-01 + MO Center= -9.1D-17, -9.6D-18, -2.6D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.693284 1 P pz 13 -0.394486 1 P pz + 7 -0.249352 1 P pz 9 -0.160119 1 P py + + Vector 8 Occ=0.000000D+00 E=-1.319614D-01 + MO Center= -6.8D-17, 2.6D-16, 1.9D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.686292 1 P py 12 -0.390508 1 P py + 6 -0.246838 1 P py 10 0.184647 1 P pz + + Vector 9 Occ=0.000000D+00 E=-1.319614D-01 + MO Center= 6.0D-17, -8.4D-17, 1.8D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.698249 1 P px 11 -0.397312 1 P px + 5 -0.251138 1 P px 9 0.164879 1 P py + + Vector 10 Occ=0.000000D+00 E= 2.600291D-01 + MO Center= 1.0D-15, -1.2D-16, 1.5D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.199326 1 P px 8 1.122583 1 P px + 5 -0.278925 1 P px 13 0.241746 1 P pz + 10 0.226277 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.600291D-01 + MO Center= 3.8D-16, -2.5D-15, -2.0D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.943094 1 P py 9 0.882747 1 P py + 13 0.769517 1 P pz 10 0.720276 1 P pz + 6 -0.219334 1 P py 7 -0.178965 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.600291D-01 + MO Center= -5.5D-16, -1.9D-15, 2.2D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.920545 1 P pz 10 0.861641 1 P pz + 12 -0.779357 1 P py 9 -0.729487 1 P py + 7 -0.214090 1 P pz 11 -0.207844 1 P px + 8 -0.194545 1 P px 6 0.181254 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.051199D-01 + MO Center= -7.8D-16, 4.4D-15, -6.2D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.835644 1 P s 3 1.536447 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.771390D-01 + MO Center= 1.9D-17, -4.0D-17, 8.7D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.988158 1 P dyy 19 -0.528001 1 P dzz + 14 -0.460157 1 P dxx 16 0.230814 1 P dxz + + Vector 15 Occ=0.000000D+00 E= 6.771390D-01 + MO Center= -2.0D-16, 6.1D-17, -1.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.834207 1 P dxx 19 -0.832667 1 P dzz + 15 -0.306529 1 P dxy 16 -0.291547 1 P dxz + 18 0.206311 1 P dyz + + Vector 16 Occ=0.000000D+00 E= 6.771390D-01 + MO Center= -8.4D-17, -5.3D-17, -1.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.483205 1 P dxz 15 0.710623 1 P dxy + 14 0.284391 1 P dxx 18 -0.228442 1 P dyz + 17 -0.150823 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 6.771390D-01 + MO Center= 2.1D-16, -7.6D-17, 1.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.373583 1 P dyz 15 1.020766 1 P dxy + 16 -0.261103 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 6.771390D-01 + MO Center= -2.2D-16, 1.7D-17, 1.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.162853 1 P dxy 18 -1.006294 1 P dyz + 16 -0.770489 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.204754D+00 + MO Center= 2.2D-17, 3.2D-17, -6.8D-18, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.876565 1 P s 14 2.590759 1 P dxx + 17 2.590759 1 P dyy 19 2.590759 1 P dzz + 2 0.630860 1 P s 1 0.203756 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 8 7 9 12 + overlap 1.000 1.000 0.974 0.988 0.982 1.000 0.908 0.927 0.978 0.773 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 11 13 15 14 17 18 16 19 + overlap 0.928 0.765 1.000 0.939 0.942 0.786 0.831 0.956 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7501 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 7.50E-4 1.00E-3 2.32E-4 2.34E-4 2.36E-4 4.72E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.47E-2 2.50E-2 2.63E-2 2.63E-2 2.63E-2 2.63E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.15 0.16 0.16 0.16 0.16 0.16 3.25E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 3.00E-2 3.45E-2 3.80E-2 3.11E-2 3.24E-2 3.40E-2 5.67E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 4.40E-2 4.57E-2 4.70E-2 4.40E-2 4.57E-2 4.80E-2 8.01E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.60E-2 1.97E-2 2.20E-2 1.91E-2 1.96E-2 2.01E-2 3.34E-4 0.0 0.0 0.0 +dft:excf 35 47 60 2.60E-2 2.85E-2 3.10E-2 2.99E-2 3.10E-2 3.23E-2 5.38E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 7.18E-4 7.19E-4 7.19E-4 6.54E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.91E-5 4.04E-5 4.41E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.74E-4 9.75E-4 9.76E-4 9.76E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 3.39E-3 3.39E-3 3.39E-3 6.78E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.15 0.16 0.16 0.16 0.16 0.16 3.26E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 1.00E-3 1.00E-3 1.00E-3 2.13E-3 2.20E-3 2.23E-3 2.93E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-3 3.50E-3 6.00E-3 5.84E-3 5.85E-3 5.86E-3 5.86E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.19 0.19 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 +dft:total 1 1 1 0.20 0.20 0.21 0.21 0.21 0.21 0.21 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.57D-04s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 T T T T T 1.000000 1.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA11 Method XC Functional + SOGGA11 gradient correction 1.000 + SOGGA11 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 32.0 + Time prior to 1st pass: 32.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1773914954 -3.41D+02 3.14D-02 5.92D-02 32.1 + 3.89D-03 1.96D-02 + d= 0,ls=0.0,diis 2 -341.1929387637 -1.55D-02 1.64D-02 1.20D-02 32.1 + 6.86D-03 3.77D-03 + d= 0,ls=0.0,diis 3 -341.1997117281 -6.77D-03 4.49D-03 2.02D-03 32.1 + 1.24D-03 7.65D-04 + d= 0,ls=0.0,diis 4 -341.2008318651 -1.12D-03 1.93D-04 1.40D-06 32.1 + 4.34D-04 7.97D-06 + d= 0,ls=0.0,diis 5 -341.2008363615 -4.50D-06 9.44D-06 1.01D-08 32.2 + 9.25D-05 8.95D-07 + d= 0,ls=0.0,diis 6 -341.2008364737 -1.12D-07 9.38D-06 6.02D-09 32.2 + 1.26D-05 1.08D-08 + d= 0,ls=0.0,diis 7 -341.2008364789 -5.20D-09 5.82D-07 3.31D-11 32.2 + 4.15D-07 1.94D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.200836478923 + One electron energy = -471.377943535124 + Coulomb energy = 153.286836127489 + Exchange-Corr. energy = -23.109729071288 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989817 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.643624D+01 + MO Center= 2.0D-19, 3.8D-18, -1.5D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996687 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.359447D+00 + MO Center= 3.1D-17, 1.4D-16, 9.4D-17, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.040755 1 P s 1 0.297415 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.596639D+00 + MO Center= -6.8D-17, -3.5D-17, 2.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.952410 1 P px 7 -0.286079 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.596639D+00 + MO Center= 1.5D-17, -1.2D-16, -1.0D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.994208 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.596639D+00 + MO Center= -5.3D-17, 1.3D-17, -1.2D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.952951 1 P pz 5 0.285463 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.470264D-01 + MO Center= -1.7D-16, -1.7D-16, -4.4D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.629367 1 P s 4 -0.418807 1 P s + 2 0.361191 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.351347D-01 + MO Center= 7.5D-17, 8.3D-17, 1.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.610869 1 P py 10 0.429392 1 P pz + 12 -0.266683 1 P py 8 -0.246208 1 P px + 6 -0.214840 1 P py 13 -0.187457 1 P pz + 7 -0.151015 1 P pz + + Vector 8 Occ=1.000000D+00 E=-2.351347D-01 + MO Center= 1.7D-16, 1.9D-16, -9.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.737672 1 P px 11 -0.322040 1 P px + 9 0.269032 1 P py 5 -0.259436 1 P px + + Vector 9 Occ=1.000000D+00 E=-2.351347D-01 + MO Center= 8.2D-17, 1.5D-16, -1.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.657389 1 P pz 9 -0.415473 1 P py + 13 -0.286992 1 P pz 7 -0.231201 1 P pz + 12 0.181380 1 P py + + Vector 10 Occ=0.000000D+00 E= 1.642468D-01 + MO Center= -2.2D-16, -1.5D-16, -1.0D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.233406 1 P pz 10 1.093461 1 P pz + 7 -0.267743 1 P pz 11 0.156458 1 P px + + Vector 11 Occ=0.000000D+00 E= 1.642468D-01 + MO Center= 2.2D-16, -8.8D-17, 2.0D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.229165 1 P px 8 1.089700 1 P px + 5 -0.266822 1 P px + + Vector 12 Occ=0.000000D+00 E= 1.642468D-01 + MO Center= -6.0D-16, -4.5D-15, 3.0D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.236575 1 P py 9 1.096270 1 P py + 6 -0.268430 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.477841D-01 + MO Center= 3.2D-16, 4.4D-15, 7.3D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.844441 1 P s 3 1.558971 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.541658D-01 + MO Center= 2.7D-17, 7.4D-17, 9.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.964714 1 P dyy 19 -0.677933 1 P dzz + 14 -0.286781 1 P dxx 15 0.229541 1 P dxy + + Vector 15 Occ=0.000000D+00 E= 5.541658D-01 + MO Center= 3.9D-16, -1.6D-16, -2.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.219285 1 P dxz 15 0.832036 1 P dxy + 14 0.476664 1 P dxx 18 -0.355672 1 P dyz + 19 -0.295191 1 P dzz 17 -0.181474 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 5.541658D-01 + MO Center= 2.7D-16, 1.5D-17, 9.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.827480 1 P dxx 16 -0.769222 1 P dxz + 19 -0.659937 1 P dzz 15 -0.316984 1 P dxy + 17 -0.167543 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 5.541658D-01 + MO Center= 6.8D-16, 1.7D-16, 2.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.345903 1 P dxy 18 0.870561 1 P dyz + 16 -0.623840 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 5.541658D-01 + MO Center= 4.8D-16, 6.1D-16, -7.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.450314 1 P dyz 16 0.728825 1 P dxz + 15 -0.585741 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.083144D+00 + MO Center= 7.1D-17, -1.1D-16, -2.7D-17, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.872009 1 P s 14 2.591367 1 P dxx + 17 2.591367 1 P dyy 19 2.591367 1 P dzz + 2 0.633371 1 P s 1 0.203776 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.642363D+01 + MO Center= -1.4D-18, 5.3D-19, 7.0D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996694 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.341848D+00 + MO Center= -3.4D-17, -5.2D-17, -2.2D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043884 1 P s 1 0.298461 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.576161D+00 + MO Center= -7.7D-18, -5.7D-17, -2.0D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.879861 1 P px 7 -0.349192 1 P pz + 6 -0.312418 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.576161D+00 + MO Center= 5.8D-17, -1.0D-17, -1.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.945633 1 P py 5 0.273291 1 P px + 7 -0.157435 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.576161D+00 + MO Center= -1.9D-17, -3.2D-18, -1.6D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.920312 1 P pz 5 0.380595 1 P px + + Vector 6 Occ=1.000000D+00 E=-4.454518D-01 + MO Center= -1.1D-16, -1.6D-16, 2.8D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.560586 1 P s 4 -0.510934 1 P s + 2 0.355430 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.535639D-01 + MO Center= -1.6D-16, 1.5D-16, -7.9D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.521094 1 P py 10 -0.393876 1 P pz + 12 -0.337397 1 P py 13 0.255026 1 P pz + 8 -0.223507 1 P px 6 -0.188238 1 P py + + Vector 8 Occ=0.000000D+00 E=-1.535639D-01 + MO Center= 4.1D-17, 1.2D-16, 8.6D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.431963 1 P py 8 0.425649 1 P px + 10 0.329946 1 P pz 12 -0.279686 1 P py + 11 -0.275598 1 P px 13 -0.213633 1 P pz + 6 -0.156040 1 P py 5 -0.153759 1 P px + + Vector 9 Occ=0.000000D+00 E=-1.535639D-01 + MO Center= 2.4D-16, 4.7D-17, -1.2D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.495481 1 P px 10 -0.461118 1 P pz + 11 -0.320813 1 P px 13 0.298564 1 P pz + 5 -0.178985 1 P px 7 0.166572 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.471388D-01 + MO Center= -2.1D-14, -1.4D-14, 5.0D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.821245 1 P s 3 1.431699 1 P s + 14 -0.175389 1 P dxx 17 -0.175389 1 P dyy + 19 -0.175389 1 P dzz + + Vector 11 Occ=0.000000D+00 E= 2.723174D-01 + MO Center= 4.9D-15, 1.4D-15, -1.3D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.124210 1 P pz 10 1.082040 1 P pz + 11 -0.432196 1 P px 8 -0.415984 1 P px + 7 -0.268422 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.723174D-01 + MO Center= 1.8D-14, 9.9D-15, 8.0D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.982117 1 P px 8 0.945278 1 P px + 12 0.554716 1 P py 9 0.533908 1 P py + 13 0.442181 1 P pz 10 0.425595 1 P pz + 5 -0.234495 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.723174D-01 + MO Center= -1.2D-15, 1.9D-15, -2.1D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.069080 1 P py 9 1.028978 1 P py + 11 -0.562530 1 P px 8 -0.541430 1 P px + 6 -0.255259 1 P py + + Vector 14 Occ=0.000000D+00 E= 6.657939D-01 + MO Center= 6.3D-17, 9.8D-17, 4.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.920180 1 P dzz 17 -0.797668 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.657939D-01 + MO Center= 1.6D-16, 1.2D-16, 1.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.983474 1 P dxx 17 -0.597301 1 P dyy + 19 -0.386173 1 P dzz 18 -0.172484 1 P dyz + 15 0.154671 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 6.657939D-01 + MO Center= 5.4D-17, -1.4D-16, 3.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.499347 1 P dxy 16 0.727894 1 P dxz + 18 -0.437419 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.657939D-01 + MO Center= -1.2D-16, 3.6D-16, -2.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.641043 1 P dyz 15 0.533194 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.657939D-01 + MO Center= 2.8D-16, -1.1D-17, 2.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.568931 1 P dxz 15 -0.664897 1 P dxy + 18 0.291394 1 P dyz + + Vector 19 Occ=0.000000D+00 E= 3.173051D+00 + MO Center= 1.7D-17, 3.6D-17, 1.8D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.911131 1 P s 14 2.587590 1 P dxx + 17 2.587590 1 P dyy 19 2.587590 1 P dzz + 2 0.631605 1 P s 1 0.205032 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 8 7 11 + overlap 1.000 1.000 0.935 0.939 0.995 0.999 0.740 0.814 0.920 0.866 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 13 10 14 16 15 17 17 19 + overlap 0.707 0.833 0.998 0.908 0.716 0.759 0.736 0.672 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7526 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 0.0 0.0 0.0 3.08E-4 3.10E-4 3.11E-4 4.44E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.45E-2 2.50E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 7 7 7 0.20 0.21 0.21 0.21 0.21 0.21 3.03E-2 0.0 0.0 0.0 +dft:xcrho 42 66 91 4.30E-2 4.42E-2 4.70E-2 4.48E-2 4.53E-2 4.58E-2 5.04E-4 0.0 0.0 0.0 +dft:tabcd 42 66 91 5.70E-2 6.22E-2 6.50E-2 5.95E-2 6.33E-2 6.56E-2 7.21E-4 0.0 0.0 0.0 +dft:ebf 42 66 91 2.30E-2 2.70E-2 3.10E-2 2.65E-2 2.75E-2 2.93E-2 3.22E-4 0.0 0.0 0.0 +dft:excf 42 66 91 2.40E-2 2.80E-2 3.30E-2 2.81E-2 2.91E-2 3.08E-2 3.38E-4 0.0 0.0 0.0 +dft:diag 15 15 15 0.0 5.00E-4 1.00E-3 9.79E-4 9.80E-4 9.80E-4 6.54E-5 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 5.36E-5 5.52E-5 5.70E-5 8.14E-6 0.0 0.0 0.0 +dft:bld12 14 14 14 1.00E-3 1.75E-3 2.00E-3 1.38E-3 1.38E-3 1.38E-3 9.89E-5 0.0 0.0 0.0 +dft:diis 7 7 7 5.00E-3 5.75E-3 6.00E-3 4.76E-3 4.76E-3 4.76E-3 6.81E-4 0.0 0.0 0.0 +dft:fockb 7 7 7 0.20 0.21 0.21 0.21 0.21 0.21 3.04E-2 0.0 0.0 0.0 +dft:dgemm 106 106 106 3.00E-3 4.00E-3 5.00E-3 2.99E-3 3.09E-3 3.13E-3 2.96E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.75E-3 6.00E-3 5.89E-3 5.90E-3 5.91E-3 5.91E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.24 0.25 0.25 0.26 0.26 0.26 0.26 0.0 0.0 0.0 +dft:total 1 1 1 0.25 0.25 0.26 0.27 0.27 0.27 0.27 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.38D+02 + with a timing overhead of 4.38D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.401500 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 T T T T T 1.000000 1.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA11-X Method XC Functional + Hartree-Fock (Exact) Exchange 0.402 + SOGGA11-X gradient correction 1.000 + SOGGA11-X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 32.3 + Time prior to 1st pass: 32.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1921674664 -3.41D+02 2.06D-02 2.48D-02 32.3 + 6.72D-03 7.91D-03 + d= 0,ls=0.0,diis 2 -341.2092363714 -1.71D-02 3.48D-03 1.12D-03 32.3 + 4.45D-03 1.78D-03 + d= 0,ls=0.0,diis 3 -341.2101416993 -9.05D-04 7.31D-04 4.69D-05 32.4 + 2.37D-04 2.03D-05 + d= 0,ls=0.0,diis 4 -341.2101704299 -2.87D-05 8.90D-05 2.52D-07 32.4 + 1.44D-04 8.74D-07 + d= 0,ls=0.0,diis 5 -341.2101712260 -7.96D-07 3.74D-06 8.23D-10 32.4 + 6.08D-06 1.72D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.210171225992 + One electron energy = -471.408262654848 + Coulomb energy = 153.325986435025 + Exchange-Corr. energy = -23.127895006168 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989475 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.784799D+01 + MO Center= 8.8D-19, -4.9D-19, 3.3D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996963 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.846449D+00 + MO Center= -5.6D-17, -5.3D-17, -9.2D-19, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046766 1 P s 1 0.299064 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.920080D+00 + MO Center= 3.0D-17, 3.9D-17, 1.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.770586 1 P px 7 -0.544674 1 P pz + 6 -0.320027 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.920080D+00 + MO Center= 4.6D-17, 1.5D-17, -2.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.932094 1 P py 7 -0.309403 1 P pz + 5 0.168405 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.920080D+00 + MO Center= 5.7D-17, -4.7D-18, 3.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.774913 1 P pz 5 0.608873 1 P px + + Vector 6 Occ=1.000000D+00 E=-6.681523D-01 + MO Center= 1.6D-17, 2.0D-17, -2.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.576971 1 P s 4 -0.447457 1 P s + 2 0.351040 1 P s + + Vector 7 Occ=1.000000D+00 E=-3.025298D-01 + MO Center= 2.6D-16, -1.3D-16, -1.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.752896 1 P py 12 -0.336026 1 P py + 6 -0.262599 1 P py 10 -0.185035 1 P pz + + Vector 8 Occ=1.000000D+00 E=-3.025298D-01 + MO Center= -5.9D-17, -8.4D-17, 9.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.579365 1 P pz 8 -0.518853 1 P px + 13 -0.258577 1 P pz 11 0.231570 1 P px + 7 -0.202074 1 P pz 5 0.180968 1 P px + + Vector 9 Occ=1.000000D+00 E=-3.025298D-01 + MO Center= 2.1D-16, 1.0D-16, 1.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.576092 1 P px 10 0.490560 1 P pz + 11 -0.257117 1 P px 13 -0.218943 1 P pz + 5 -0.200932 1 P px 9 0.194987 1 P py + 7 -0.171100 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.543041D-01 + MO Center= -4.0D-16, 7.4D-16, -3.4D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.102531 1 P py 9 0.981739 1 P py + 11 -0.492596 1 P px 8 -0.438628 1 P px + 13 -0.296246 1 P pz 10 -0.263790 1 P pz + 6 -0.238600 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.543041D-01 + MO Center= 1.5D-16, -5.1D-16, -2.0D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.206240 1 P pz 10 1.074085 1 P pz + 12 0.293982 1 P py 7 -0.261044 1 P pz + 9 0.261774 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.543041D-01 + MO Center= 8.8D-16, 4.1D-16, 1.0D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.139644 1 P px 8 1.014786 1 P px + 12 0.493951 1 P py 9 0.439834 1 P py + 5 -0.246632 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.006243D-01 + MO Center= -9.5D-16, -5.4D-16, 2.1D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837956 1 P s 3 1.468569 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.680452D-01 + MO Center= 9.4D-18, -7.9D-17, -2.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.999385 1 P dyy 19 -0.513711 1 P dzz + 14 -0.485674 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 6.680452D-01 + MO Center= 1.6D-16, -5.7D-19, 1.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.873159 1 P dxx 19 -0.856295 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 6.680452D-01 + MO Center= 7.3D-16, 1.9D-16, -1.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.366543 1 P dxz 15 -1.024648 1 P dxy + 18 -0.282239 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.680452D-01 + MO Center= 5.9D-16, 1.7D-16, 1.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.377520 1 P dxy 16 1.045005 1 P dxz + + Vector 18 Occ=0.000000D+00 E= 6.680452D-01 + MO Center= 1.1D-17, 7.0D-17, -9.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.707154 1 P dyz 15 -0.223043 1 P dxy + 16 0.184374 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.321011D+00 + MO Center= 5.1D-17, 1.5D-17, 7.9D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.900296 1 P s 14 2.588953 1 P dxx + 17 2.588953 1 P dyy 19 2.588953 1 P dzz + 2 0.630013 1 P s 1 0.203276 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.783160D+01 + MO Center= 7.9D-20, 3.9D-20, 5.6D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997008 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.827993D+00 + MO Center= -2.5D-17, 1.0D-17, 3.8D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046616 1 P s 1 0.298886 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.892985D+00 + MO Center= 2.4D-17, -1.7D-17, 2.7D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.736205 1 P px 6 0.669562 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.892985D+00 + MO Center= 1.2D-17, -1.4D-17, -4.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.926103 1 P pz 6 0.298166 1 P py + 5 -0.214021 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.892985D+00 + MO Center= -1.4D-17, -2.4D-18, -1.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.674655 1 P py 5 0.636061 1 P px + 7 0.364203 1 P pz + + Vector 6 Occ=1.000000D+00 E=-5.175750D-01 + MO Center= -1.6D-16, 1.4D-16, 2.4D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.634263 1 P s 4 -0.478951 1 P s + 2 0.357763 1 P s + + Vector 7 Occ=0.000000D+00 E=-8.963418D-02 + MO Center= -1.2D-16, -9.7D-17, -1.5D-16, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.551487 1 P pz 13 -0.479970 1 P pz + 7 -0.208300 1 P pz 8 0.181242 1 P px + 9 0.181951 1 P py 11 -0.157738 1 P px + 12 -0.158356 1 P py + + Vector 8 Occ=0.000000D+00 E=-8.963418D-02 + MO Center= -1.1D-16, -1.6D-16, 4.2D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.580470 1 P py 12 -0.505194 1 P py + 6 -0.219247 1 P py 10 -0.170729 1 P pz + + Vector 9 Occ=0.000000D+00 E=-8.963418D-02 + MO Center= 2.0D-16, 2.0D-17, -8.4D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.577273 1 P px 11 -0.502412 1 P px + 5 -0.218040 1 P px 10 -0.191851 1 P pz + 13 0.166971 1 P pz + + Vector 10 Occ=0.000000D+00 E= 3.010351D-01 + MO Center= -1.4D-15, 3.5D-16, 2.7D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.168831 1 P px 11 1.136927 1 P px + 5 -0.296568 1 P px 9 -0.240085 1 P py + 12 -0.233532 1 P py 10 -0.205960 1 P pz + 13 -0.200338 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.010351D-01 + MO Center= 1.6D-17, -8.1D-16, -1.1D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.135302 1 P py 12 1.104313 1 P py + 10 0.307737 1 P pz 13 0.299337 1 P pz + 6 -0.288061 1 P py 8 0.287425 1 P px + 11 0.279579 1 P px + + Vector 12 Occ=0.000000D+00 E= 3.010351D-01 + MO Center= 5.6D-16, -1.4D-15, 4.5D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.152868 1 P pz 13 1.121400 1 P pz + 9 -0.345939 1 P py 12 -0.336497 1 P py + 7 -0.292518 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.344973D-01 + MO Center= 1.0D-15, 2.0D-15, -4.2D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.830000 1 P s 3 1.480933 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.794278D-01 + MO Center= -1.2D-16, -8.0D-17, 7.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.884930 1 P dxx 17 -0.681642 1 P dyy + 15 -0.641867 1 P dxy 19 -0.203288 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 7.794278D-01 + MO Center= 3.3D-17, -8.2D-17, -2.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.859254 1 P dzz 17 -0.727271 1 P dyy + 15 0.647274 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 7.794278D-01 + MO Center= -8.3D-17, -8.6D-17, 1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.461500 1 P dxy 19 -0.465565 1 P dzz + 14 0.445833 1 P dxx 16 -0.156395 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 7.794278D-01 + MO Center= 4.0D-17, 1.6D-18, -1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.583138 1 P dxz 18 0.674666 1 P dyz + 15 0.178281 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.794278D-01 + MO Center= -4.7D-17, 1.5D-16, -5.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.589814 1 P dyz 16 -0.676161 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.354225D+00 + MO Center= 3.1D-18, -1.8D-17, -5.4D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.891371 1 P s 14 2.589208 1 P dxx + 17 2.589208 1 P dyy 19 2.589208 1 P dzz + 2 0.625956 1 P s 1 0.202276 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 4 6 8 9 7 11 + overlap 1.000 1.000 0.770 0.768 0.636 1.000 0.988 0.853 0.854 0.669 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 10 13 15 14 17 17 18 19 + overlap 0.841 0.805 1.000 0.746 0.641 0.597 0.650 0.860 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.24E-4 2.25E-4 4.51E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.50E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.15 0.15 0.15 0.15 0.15 0.15 3.05E-2 0.0 0.0 0.0 +dft:xcrho 40 47 55 3.40E-2 3.45E-2 3.50E-2 3.13E-2 3.25E-2 3.33E-2 6.06E-4 0.0 0.0 0.0 +dft:tabcd 40 47 55 4.30E-2 4.50E-2 4.70E-2 4.37E-2 4.52E-2 4.73E-2 8.59E-4 0.0 0.0 0.0 +dft:ebf 40 47 55 1.60E-2 1.80E-2 2.10E-2 1.93E-2 1.97E-2 2.02E-2 3.67E-4 0.0 0.0 0.0 +dft:excf 40 47 55 1.90E-2 2.02E-2 2.10E-2 2.01E-2 2.08E-2 2.12E-2 3.85E-4 0.0 0.0 0.0 +dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 7.17E-4 7.18E-4 7.20E-4 6.54E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 3.93E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.75E-3 2.00E-3 9.96E-4 9.97E-4 9.98E-4 9.98E-5 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 3.40E-3 3.40E-3 3.40E-3 6.81E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.15 0.15 0.15 0.15 0.15 0.15 3.06E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 0.0 7.50E-4 1.00E-3 2.15E-3 2.21E-3 2.23E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.50E-3 6.00E-3 5.91E-3 5.93E-3 5.93E-3 5.93E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.18 0.19 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 +dft:total 1 1 1 0.19 0.19 0.19 0.20 0.20 0.20 0.20 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 1.26D-04s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.079966 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F T F T T 1.000000 1.000000 + 47 F F F T F 0.000000 0.358830 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SSB-D Method XC Functional + Slater Exchange Functional 1.080 local + SSB-1 Exchange Functional 1.000 non-local + KT1 gradient correction 0.359 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + simplified PBE Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 32.5 + Time prior to 1st pass: 32.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -342.4981421190 -3.42D+02 2.92D-02 2.99D-02 32.5 + 1.21D-02 7.48D-03 + d= 0,ls=0.0,diis 2 -342.5147377755 -1.66D-02 9.68D-03 7.01D-03 32.6 + 6.94D-03 4.75D-03 + d= 0,ls=0.0,diis 3 -342.5198561631 -5.12D-03 3.54D-04 2.47D-05 32.6 + 2.29D-04 2.33D-05 + d= 0,ls=0.0,diis 4 -342.5198647070 -8.54D-06 7.40D-05 3.78D-07 32.6 + 2.09D-05 7.92D-08 + d= 0,ls=0.0,diis 5 -342.5198649756 -2.69D-07 5.56D-07 5.52D-11 32.7 + 2.42D-06 2.79D-10 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + + + Total DFT energy = -342.519864975614 + One electron energy = -471.685943280795 + Coulomb energy = 153.635011071514 + Exchange-Corr. energy = -24.468932766333 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999990005 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.664322D+01 + MO Center= -2.0D-18, 1.8D-18, -2.8D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997365 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.452256D+00 + MO Center= 1.1D-16, 1.7D-16, 1.3D-16, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050088 1 P s 1 0.299096 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.614248D+00 + MO Center= 2.0D-17, -1.3D-16, 2.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.951398 1 P py 5 -0.216625 1 P px + 7 -0.204229 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.614248D+00 + MO Center= -1.4D-16, -6.5D-17, -2.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.971179 1 P px 6 0.224432 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.614248D+00 + MO Center= -1.5D-17, -5.0D-17, -8.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.975627 1 P pz 6 0.195617 1 P py + + Vector 6 Occ=1.000000D+00 E=-5.567880D-01 + MO Center= -5.3D-16, -4.9D-16, -1.4D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.575594 1 P s 4 -0.427195 1 P s + 2 0.347976 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.410737D-01 + MO Center= 4.4D-16, -1.6D-16, 7.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.700692 1 P pz 8 0.363072 1 P px + 13 -0.301549 1 P pz 7 -0.242938 1 P pz + 11 -0.156251 1 P px + + Vector 8 Occ=1.000000D+00 E=-2.410737D-01 + MO Center= -2.9D-16, -7.1D-17, -1.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.698168 1 P px 10 -0.359667 1 P pz + 11 -0.300463 1 P px 5 -0.242063 1 P px + 13 0.154786 1 P pz + + Vector 9 Occ=1.000000D+00 E=-2.410737D-01 + MO Center= -5.6D-17, 3.0D-16, -6.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.785149 1 P py 12 -0.337895 1 P py + 6 -0.272220 1 P py + + Vector 10 Occ=0.000000D+00 E= 1.936963D-01 + MO Center= -4.7D-16, -2.2D-16, 3.3D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.232796 1 P px 8 1.089913 1 P px + 5 -0.263416 1 P px + + Vector 11 Occ=0.000000D+00 E= 1.936963D-01 + MO Center= 5.7D-16, -1.6D-15, -5.0D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.163907 1 P pz 10 1.029008 1 P pz + 12 0.409183 1 P py 9 0.361758 1 P py + 7 -0.248697 1 P pz 11 -0.173457 1 P px + 8 -0.153353 1 P px + + Vector 12 Occ=0.000000D+00 E= 1.936963D-01 + MO Center= 2.5D-16, -6.0D-15, 2.0D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.172208 1 P py 9 1.036347 1 P py + 13 -0.419287 1 P pz 10 -0.370691 1 P pz + 6 -0.250470 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.360093D-01 + MO Center= -6.6D-16, 7.9D-15, 3.1D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.842740 1 P s 3 1.484760 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.492839D-01 + MO Center= 3.8D-16, -1.7D-17, 3.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.965940 1 P dxx 19 -0.681208 1 P dzz + 17 -0.284732 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.492839D-01 + MO Center= 8.7D-17, 5.2D-17, -3.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.952925 1 P dyy 19 -0.717470 1 P dzz + 14 -0.235454 1 P dxx 16 0.164946 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.492839D-01 + MO Center= 6.0D-16, 7.9D-16, -9.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.647311 1 P dxy 16 -0.430887 1 P dxz + 18 0.259582 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.492839D-01 + MO Center= 6.0D-16, 4.9D-16, 8.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.304573 1 P dxz 18 1.108579 1 P dyz + 15 0.183410 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.492839D-01 + MO Center= 2.7D-16, -3.0D-16, 2.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.295583 1 P dyz 16 -1.034472 1 P dxz + 15 -0.482704 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.142602D+00 + MO Center= 9.6D-17, 4.5D-17, -2.2D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.896002 1 P s 14 2.589251 1 P dxx + 17 2.589251 1 P dyy 19 2.589251 1 P dzz + 2 0.626371 1 P s 1 0.201628 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.663553D+01 + MO Center= -4.2D-20, 2.5D-19, 2.6D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997406 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.446216D+00 + MO Center= 1.0D-16, -7.6D-17, -1.9D-16, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.048925 1 P s 1 0.298611 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.601890D+00 + MO Center= -1.4D-17, -1.1D-17, 2.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.891935 1 P px 6 0.411995 1 P py + 7 0.168889 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.601890D+00 + MO Center= -6.6D-17, 7.1D-17, 2.0D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.906005 1 P pz 5 -0.303096 1 P px + 6 0.284779 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.601890D+00 + MO Center= 8.5D-19, 3.9D-17, -2.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.861958 1 P py 7 -0.380056 1 P pz + 5 -0.326185 1 P px + + Vector 6 Occ=1.000000D+00 E=-4.367257D-01 + MO Center= -4.2D-16, -5.7D-16, -6.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.663017 1 P s 4 -0.461523 1 P s + 2 0.359167 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.324077D-01 + MO Center= 1.0D-17, 3.4D-16, 1.2D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.627154 1 P py 12 -0.397994 1 P py + 10 0.266050 1 P pz 6 -0.225812 1 P py + 13 -0.168836 1 P pz + + Vector 8 Occ=0.000000D+00 E=-1.324077D-01 + MO Center= -2.9D-16, -1.4D-16, 2.0D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.530309 1 P px 10 -0.444892 1 P pz + 11 -0.336535 1 P px 13 0.282330 1 P pz + 5 -0.190942 1 P px 7 0.160187 1 P pz + + Vector 9 Occ=0.000000D+00 E=-1.324077D-01 + MO Center= 2.3D-16, -2.1D-16, 2.8D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.463978 1 P pz 8 0.427642 1 P px + 13 -0.294441 1 P pz 9 -0.292974 1 P py + 11 -0.271383 1 P px 12 0.185922 1 P py + 7 -0.167059 1 P pz 5 -0.153976 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.530972D-01 + MO Center= -5.9D-16, -6.7D-17, 4.2D-17, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.208512 1 P px 8 1.158098 1 P px + 5 -0.286923 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.530972D-01 + MO Center= -7.3D-16, 3.8D-15, -9.1D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.099778 1 P pz 10 1.053900 1 P pz + 12 -0.511347 1 P py 9 -0.490016 1 P py + 7 -0.261108 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.530972D-01 + MO Center= -2.8D-16, 1.3D-15, 3.5D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.095016 1 P py 9 1.049336 1 P py + 13 0.512980 1 P pz 10 0.491580 1 P pz + 6 -0.259977 1 P py + + Vector 13 Occ=0.000000D+00 E= 2.911405D-01 + MO Center= 8.3D-16, -5.2D-15, 8.3D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834395 1 P s 3 1.545367 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.875709D-01 + MO Center= 7.1D-17, -3.2D-16, 1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.830660 1 P dxy 18 -0.753926 1 P dyz + 17 -0.684420 1 P dyy 14 0.513596 1 P dxx + 16 0.467775 1 P dxz 19 0.170824 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 6.875709D-01 + MO Center= 4.8D-16, -1.6D-16, 4.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.928827 1 P dzz 14 -0.765234 1 P dxx + 15 0.200990 1 P dxy 17 -0.163593 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 6.875709D-01 + MO Center= 1.2D-16, -1.1D-16, 4.7D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.343238 1 P dxy 16 -0.825199 1 P dxz + 18 0.686591 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.875709D-01 + MO Center= -3.4D-17, 1.0D-16, 6.2D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.395897 1 P dyz 16 0.571642 1 P dxz + 17 -0.467336 1 P dyy 14 0.278979 1 P dxx + 15 -0.247541 1 P dxy 19 0.188356 1 P dzz + + Vector 18 Occ=0.000000D+00 E= 6.875709D-01 + MO Center= 4.0D-16, -2.1D-16, -2.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.329181 1 P dxz 15 0.635643 1 P dxy + 17 0.522844 1 P dyy 14 -0.268709 1 P dxx + 19 -0.254135 1 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.191794D+00 + MO Center= 3.1D-17, 1.5D-18, -7.7D-17, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.871368 1 P s 14 2.590692 1 P dxx + 17 2.590692 1 P dyy 19 2.590692 1 P dzz + 2 0.620997 1 P s 1 0.199815 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 8 7 10 + overlap 1.000 1.000 0.974 0.967 0.964 1.000 0.882 0.972 0.903 0.990 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 14 16 17 14 19 + overlap 0.701 0.708 1.000 0.889 0.583 0.926 0.748 0.676 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.26E-4 2.27E-4 4.55E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.50E-2 2.52E-2 2.60E-2 2.65E-2 2.65E-2 2.65E-2 2.65E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.16 0.16 0.17 0.16 0.16 0.16 3.30E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 3.10E-2 3.32E-2 3.70E-2 3.13E-2 3.24E-2 3.40E-2 5.67E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 4.30E-2 4.37E-2 4.60E-2 4.43E-2 4.52E-2 4.59E-2 7.65E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.80E-2 2.07E-2 2.50E-2 1.91E-2 1.97E-2 2.00E-2 3.34E-4 0.0 0.0 0.0 +dft:excf 35 47 60 3.10E-2 3.30E-2 3.50E-2 3.26E-2 3.37E-2 3.50E-2 5.83E-4 0.0 0.0 0.0 +dft:diag 11 11 11 9.99E-4 1.00E-3 1.00E-3 7.25E-4 7.27E-4 7.28E-4 6.62E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 3.97E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 9.99E-4 1.00E-3 1.00E-3 1.57E-3 1.57E-3 1.57E-3 1.57E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 4.00E-3 4.00E-3 4.00E-3 8.00E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.16 0.16 0.17 0.17 0.17 0.17 3.31E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.75E-3 4.00E-3 2.73E-3 2.81E-3 2.84E-3 3.73E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 4.50E-3 6.00E-3 6.10E-3 6.16E-3 6.18E-3 6.18E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.20 0.21 0.21 0.22 0.22 0.22 0.22 0.0 0.0 0.0 +dft:total 1 1 1 0.21 0.22 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 6.28D-05s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.250000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F T T F 0.000000 -0.250000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F T 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 1.000 + CAM-PBE96 Exchange Functional -0.250 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + Short-Range HF : T + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 32.7 + Time prior to 1st pass: 32.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1171343771 -3.41D+02 2.58D-02 3.28D-02 32.7 + 7.95D-03 1.48D-02 + d= 0,ls=0.0,diis 2 -341.1321674973 -1.50D-02 9.27D-03 4.89D-03 32.8 + 6.28D-03 3.07D-03 + d= 0,ls=0.0,diis 3 -341.1356419944 -3.47D-03 1.53D-03 2.32D-04 32.8 + 8.01D-04 1.49D-04 + d= 0,ls=0.0,diis 4 -341.1357637499 -1.22D-04 2.29D-05 3.43D-08 32.9 + 4.89D-05 1.14D-07 + d= 0,ls=0.0,diis 5 -341.1357638268 -7.69D-08 1.16D-06 2.13D-10 32.9 + 4.99D-06 1.18D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -341.135763826796 + One electron energy = -471.438285570597 + Coulomb energy = 153.353599880823 + Exchange-Corr. energy = -23.051078137021 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989353 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.723494D+01 + MO Center= 1.3D-18, 1.8D-18, -2.4D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996793 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.607013D+00 + MO Center= 3.7D-17, -1.1D-17, 1.1D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044717 1 P s 1 0.298655 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.748013D+00 + MO Center= 4.0D-17, 4.7D-17, -5.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.726412 1 P py 7 -0.677837 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.748013D+00 + MO Center= -1.8D-17, -3.1D-17, -1.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.820589 1 P px 7 -0.449920 1 P pz + 6 -0.340915 1 P py + + Vector 5 Occ=1.000000D+00 E=-4.748013D+00 + MO Center= -8.8D-17, -8.9D-18, -9.8D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.590018 1 P py 7 0.574566 1 P pz + 5 0.560152 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.755894D-01 + MO Center= 2.1D-17, 1.0D-16, -1.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.602901 1 P s 4 -0.434501 1 P s + 2 0.355222 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.430621D-01 + MO Center= 1.4D-16, -1.4D-17, 2.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.654321 1 P pz 8 0.419269 1 P px + 13 -0.293973 1 P pz 7 -0.229092 1 P pz + 11 -0.188369 1 P px + + Vector 8 Occ=1.000000D+00 E=-2.430621D-01 + MO Center= 1.8D-17, -5.7D-17, 1.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.548032 1 P px 9 0.394007 1 P py + 10 -0.390711 1 P pz 11 -0.246220 1 P px + 5 -0.191878 1 P px 12 -0.177020 1 P py + 13 0.175539 1 P pz + + Vector 9 Occ=1.000000D+00 E=-2.430621D-01 + MO Center= 7.1D-17, -3.0D-16, 8.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.669836 1 P py 8 -0.363470 1 P px + 12 -0.300944 1 P py 6 -0.234524 1 P py + 10 0.165665 1 P pz 11 0.163300 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.042451D-01 + MO Center= -1.6D-15, 2.7D-16, -5.9D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.200014 1 P pz 10 1.069935 1 P pz + 11 0.320359 1 P px 8 0.285633 1 P px + 7 -0.260842 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.042451D-01 + MO Center= -4.0D-15, -1.0D-15, 1.2D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.178500 1 P px 8 1.050753 1 P px + 13 -0.304876 1 P pz 10 -0.271828 1 P pz + 5 -0.256166 1 P px 12 0.251035 1 P py + 9 0.223823 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.042451D-01 + MO Center= 8.5D-16, -4.7D-15, -3.0D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.216406 1 P py 9 1.084550 1 P py + 6 -0.264405 1 P py 11 -0.230950 1 P px + 8 -0.205915 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.439764D-01 + MO Center= 4.7D-15, 5.1D-15, 5.3D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.841041 1 P s 3 1.493244 1 P s + + Vector 14 Occ=0.000000D+00 E= 5.902457D-01 + MO Center= 5.4D-17, -6.8D-17, -4.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.918317 1 P dyy 14 -0.801478 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 5.902457D-01 + MO Center= -1.7D-16, 4.4D-17, -4.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.985993 1 P dzz 14 -0.592415 1 P dxx + 17 -0.393578 1 P dyy 15 -0.157340 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 5.902457D-01 + MO Center= 4.5D-16, 3.3D-16, 2.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.442512 1 P dxy 16 0.935151 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 5.902457D-01 + MO Center= 3.2D-16, 5.2D-16, -8.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.302855 1 P dxz 15 -0.810453 1 P dxy + 18 0.803037 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 5.902457D-01 + MO Center= 1.6D-16, -2.6D-16, -6.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.532089 1 P dyz 16 -0.642016 1 P dxz + 15 0.487069 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.204512D+00 + MO Center= -8.0D-17, 1.3D-17, -3.3D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.891653 1 P s 14 2.589779 1 P dxx + 17 2.589779 1 P dyy 19 2.589779 1 P dzz + 2 0.630875 1 P s 1 0.203548 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.722112D+01 + MO Center= 3.9D-19, -2.0D-18, -3.1D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996832 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.593493D+00 + MO Center= 5.4D-17, -1.6D-17, 1.3D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044740 1 P s 1 0.298570 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.726729D+00 + MO Center= 5.6D-17, 1.6D-17, -2.9D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.772452 1 P px 7 -0.533918 1 P pz + 6 0.332593 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.726729D+00 + MO Center= -3.8D-18, -4.4D-17, -4.4D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.880615 1 P py 7 0.461838 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.726729D+00 + MO Center= -1.0D-16, -1.3D-17, -8.9D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.702856 1 P pz 5 0.626174 1 P px + 6 -0.325989 1 P py + + Vector 6 Occ=1.000000D+00 E=-4.477340D-01 + MO Center= 1.7D-16, 2.7D-16, -3.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.640386 1 P s 4 -0.458302 1 P s + 2 0.359380 1 P s + + Vector 7 Occ=0.000000D+00 E=-1.267222D-01 + MO Center= -2.8D-17, -2.8D-17, 4.3D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.678590 1 P pz 13 -0.437525 1 P pz + 7 -0.246012 1 P pz + + Vector 8 Occ=0.000000D+00 E=-1.267222D-01 + MO Center= -2.4D-16, -1.7D-16, 4.7D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.589067 1 P px 11 -0.379805 1 P px + 9 0.337706 1 P py 12 -0.217738 1 P py + 5 -0.213557 1 P px + + Vector 9 Occ=0.000000D+00 E=-1.267222D-01 + MO Center= 4.3D-16, -1.9D-16, -4.4D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.601809 1 P py 12 -0.388020 1 P py + 8 -0.339751 1 P px 6 -0.218176 1 P py + 11 0.219057 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.665112D-01 + MO Center= -1.2D-15, 1.7D-16, 1.4D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.911411 1 P pz 10 0.876402 1 P pz + 11 -0.793200 1 P px 8 -0.762732 1 P px + 7 -0.218414 1 P pz 5 0.190086 1 P px + + Vector 11 Occ=0.000000D+00 E= 2.665112D-01 + MO Center= 4.0D-15, 1.3D-16, 3.5D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.915062 1 P px 8 0.879913 1 P px + 13 0.794444 1 P pz 10 0.763928 1 P pz + 5 -0.219289 1 P px 7 -0.190384 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.665112D-01 + MO Center= 1.9D-16, 4.6D-15, -2.7D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.208094 1 P py 9 1.161689 1 P py + 6 -0.289512 1 P py + + Vector 13 Occ=0.000000D+00 E= 3.046321D-01 + MO Center= -2.8D-15, -4.5D-15, -4.6D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.835254 1 P s 3 1.519179 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.024397D-01 + MO Center= -4.8D-18, -4.8D-17, -8.6D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.966453 1 P dyy 14 -0.694773 1 P dxx + 19 -0.271680 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 7.024397D-01 + MO Center= -9.5D-17, 1.1D-16, -1.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.961864 1 P dxy 19 0.740495 1 P dzz + 16 -0.572884 1 P dxz 14 -0.513216 1 P dxx + 17 -0.227278 1 P dyy + + Vector 16 Occ=0.000000D+00 E= 7.024397D-01 + MO Center= -1.6D-16, -1.2D-16, 3.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.111526 1 P dxy 16 -0.684152 1 P dxz + 19 -0.614292 1 P dzz 14 0.502489 1 P dxx + + Vector 17 Occ=0.000000D+00 E= 7.024397D-01 + MO Center= -6.5D-17, 9.4D-17, -5.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.379411 1 P dyz 16 -0.809723 1 P dxz + 15 -0.660369 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.024397D-01 + MO Center= 1.7D-17, -1.0D-16, -1.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.238974 1 P dxz 18 1.031093 1 P dyz + 15 0.632326 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.253460D+00 + MO Center= -2.6D-17, 7.7D-18, -3.7D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.881083 1 P s 14 2.590327 1 P dxx + 17 2.590327 1 P dyy 19 2.590327 1 P dzz + 2 0.627958 1 P s 1 0.202622 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 8 9 11 + overlap 1.000 1.000 0.763 0.767 0.757 1.000 0.718 0.748 0.966 0.824 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 12 13 14 15 18 18 17 19 + overlap 0.787 0.959 1.000 0.984 0.725 0.667 0.643 0.771 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.24E-4 2.25E-4 4.50E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.50E-2 2.60E-2 2.62E-2 2.62E-2 2.62E-2 2.62E-2 0.0 0.0 0.0 +dft: xc 5 5 5 0.19 0.19 0.19 0.19 0.19 0.19 3.85E-2 0.0 0.0 0.0 +dft:xcrho 35 47 60 2.80E-2 3.10E-2 3.30E-2 3.12E-2 3.22E-2 3.39E-2 5.64E-4 0.0 0.0 0.0 +dft:tabcd 35 47 60 3.90E-2 4.27E-2 4.50E-2 4.40E-2 4.50E-2 4.60E-2 7.66E-4 0.0 0.0 0.0 +dft:ebf 35 47 60 1.80E-2 1.95E-2 2.20E-2 1.93E-2 1.98E-2 2.03E-2 3.39E-4 0.0 0.0 0.0 +dft:excf 35 47 60 4.20E-2 4.75E-2 5.60E-2 4.34E-2 4.50E-2 4.70E-2 7.84E-4 0.0 0.0 0.0 +dft:diag 11 11 11 0.0 0.0 0.0 7.09E-4 7.11E-4 7.14E-4 6.49E-5 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 3.92E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 0.0 0.0 9.77E-4 9.78E-4 9.78E-4 9.78E-5 0.0 0.0 0.0 +dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 3.40E-3 3.40E-3 3.40E-3 6.79E-4 0.0 0.0 0.0 +dft:fockb 5 5 5 0.19 0.19 0.19 0.19 0.19 0.19 3.86E-2 0.0 0.0 0.0 +dft:dgemm 76 76 76 2.00E-3 2.00E-3 2.00E-3 2.15E-3 2.22E-3 2.24E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 3.25E-3 5.00E-3 5.93E-3 5.95E-3 5.95E-3 5.95E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.22 0.23 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 +dft:total 1 1 1 0.23 0.23 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.14D+02 + with a timing overhead of 6.28D-05s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F T T T 0.000000 1.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12g(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 0.34 + Gamma : 1.52 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 32.9 + Time prior to 1st pass: 32.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1644300978 -3.41D+02 2.26D-02 3.58D-02 33.0 + 8.41D-03 2.02D-02 + d= 0,ls=0.0,diis 2 -341.1841513383 -1.97D-02 4.88D-03 1.71D-03 33.0 + 5.20D-03 1.89D-03 + d= 0,ls=0.0,diis 3 -341.1853795822 -1.23D-03 1.03D-03 1.05D-04 33.1 + 4.39D-04 6.17D-05 + d= 0,ls=0.0,diis 4 -341.1854307023 -5.11D-05 6.77D-05 2.32D-07 33.1 + 1.65D-04 1.26D-06 + d= 0,ls=0.0,diis 5 -341.1854315639 -8.62D-07 6.09D-06 1.65D-09 33.1 + 1.31D-05 5.63D-09 + d= 0,ls=0.0,diis 6 -341.1854315683 -4.36D-09 3.45D-07 7.43D-12 33.2 + 1.20D-07 3.99D-13 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + + + Total DFT energy = -341.185431568283 + One electron energy = -471.444483352726 + Coulomb energy = 153.359082296869 + Exchange-Corr. energy = -23.100030512426 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989793 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.663427D+01 + MO Center= 8.7D-20, -1.6D-18, -7.4D-19, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996802 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.639494D+00 + MO Center= 2.4D-17, -1.5D-17, 2.3D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044419 1 P s 1 0.298532 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.790989D+00 + MO Center= 2.9D-18, 2.2D-17, 2.8D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.799512 1 P py 5 -0.575695 1 P px + + Vector 4 Occ=1.000000D+00 E=-4.790989D+00 + MO Center= -4.3D-17, -4.8D-17, -8.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.883948 1 P pz 6 0.362406 1 P py + 5 0.280922 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.790989D+00 + MO Center= 5.3D-17, 2.5D-17, -3.9D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.762416 1 P px 6 0.470173 1 P py + 7 -0.435063 1 P pz + + Vector 6 Occ=1.000000D+00 E=-6.523747D-01 + MO Center= -3.3D-17, 4.5D-17, -1.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.572420 1 P s 4 -0.446473 1 P s + 2 0.353619 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.963040D-01 + MO Center= 2.2D-16, -1.8D-17, -9.1D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.553097 1 P pz 8 0.543259 1 P px + 13 0.241605 1 P pz 11 -0.237308 1 P px + 7 0.193541 1 P pz 5 -0.190099 1 P px + + Vector 8 Occ=1.000000D+00 E=-2.963040D-01 + MO Center= -2.9D-17, 1.8D-17, -4.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.567600 1 P px 10 0.536487 1 P pz + 11 -0.247941 1 P px 13 -0.234350 1 P pz + 5 -0.198616 1 P px 7 -0.187729 1 P pz + + Vector 9 Occ=1.000000D+00 E=-2.963040D-01 + MO Center= 2.8D-16, 1.1D-16, -5.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.770105 1 P py 12 -0.336400 1 P py + 6 -0.269477 1 P py 10 0.155686 1 P pz + + Vector 10 Occ=0.000000D+00 E= 2.429008D-01 + MO Center= 1.8D-17, -3.1D-16, 5.6D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085307 1 P px 8 0.962300 1 P px + 13 -0.572722 1 P pz 10 -0.507811 1 P pz + 5 -0.234392 1 P px 12 0.209247 1 P py + 9 0.185531 1 P py + + Vector 11 Occ=0.000000D+00 E= 2.429008D-01 + MO Center= -1.2D-15, -9.2D-17, -2.3D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.095462 1 P pz 10 0.971304 1 P pz + 11 0.588728 1 P px 8 0.522003 1 P px + 7 -0.236585 1 P pz + + Vector 12 Occ=0.000000D+00 E= 2.429008D-01 + MO Center= 4.4D-16, -2.8D-15, -2.2D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.225909 1 P py 9 1.086967 1 P py + 6 -0.264757 1 P py 11 -0.158728 1 P px + + Vector 13 Occ=0.000000D+00 E= 2.923003D-01 + MO Center= 6.4D-16, 2.5D-15, 2.6D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.838192 1 P s 3 1.478838 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.467807D-01 + MO Center= -1.8D-16, -3.1D-17, -1.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.996770 1 P dxx 19 -0.567937 1 P dzz + 17 -0.428833 1 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.467807D-01 + MO Center= 7.6D-18, 2.9D-16, -8.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.903384 1 P dyy 19 -0.823072 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 6.467807D-01 + MO Center= 4.2D-16, 1.9D-16, -2.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.567512 1 P dxz 18 0.736466 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.467807D-01 + MO Center= 7.8D-17, 1.0D-15, 1.1D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.730666 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.467807D-01 + MO Center= 1.6D-16, -3.3D-16, -2.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.566165 1 P dyz 16 -0.736787 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.279471D+00 + MO Center= 2.0D-17, 3.3D-17, 3.2D-19, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.898328 1 P s 14 2.589232 1 P dxx + 17 2.589232 1 P dyy 19 2.589232 1 P dzz + 2 0.632219 1 P s 1 0.204087 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.662448D+01 + MO Center= -7.9D-19, 3.9D-19, 3.7D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996836 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.628982D+00 + MO Center= -4.4D-17, -5.9D-17, -6.4D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043901 1 P s 1 0.298259 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.774024D+00 + MO Center= -3.8D-17, -2.4D-17, 6.9D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.715173 1 P px 6 -0.686784 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.774024D+00 + MO Center= 2.9D-18, 3.5D-18, 1.2D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.910976 1 P pz 6 0.340804 1 P py + 5 0.212646 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.774024D+00 + MO Center= 2.1D-17, -7.4D-18, -4.4D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.659206 1 P px 6 0.635156 1 P py + 7 -0.391494 1 P pz + + Vector 6 Occ=1.000000D+00 E=-4.968551D-01 + MO Center= -5.0D-18, -1.6D-16, 1.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.654188 1 P s 4 -0.461574 1 P s + 2 0.362208 1 P s + + Vector 7 Occ=0.000000D+00 E=-8.246802D-02 + MO Center= 5.2D-17, 5.3D-17, 5.0D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.595472 1 P py 12 -0.460051 1 P py + 8 0.231550 1 P px 6 -0.222016 1 P py + 11 -0.178891 1 P px + + Vector 8 Occ=0.000000D+00 E=-8.246802D-02 + MO Center= -6.7D-17, 6.4D-17, -4.1D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.514320 1 P px 11 -0.397355 1 P px + 10 0.348615 1 P pz 13 -0.269334 1 P pz + 5 -0.191759 1 P px 9 -0.162207 1 P py + + Vector 9 Occ=0.000000D+00 E=-8.246802D-02 + MO Center= -6.0D-17, 2.8D-17, 7.1D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.535416 1 P pz 13 -0.413653 1 P pz + 8 -0.306966 1 P px 11 0.237157 1 P px + 7 -0.199625 1 P pz 9 0.177399 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.055334D-01 + MO Center= 9.8D-16, 2.3D-16, 9.2D-17, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.145681 1 P px 11 1.144702 1 P px + 10 0.294501 1 P pz 13 0.294250 1 P pz + 5 -0.289634 1 P px 9 0.156789 1 P py + 12 0.156655 1 P py + + Vector 11 Occ=0.000000D+00 E= 3.055334D-01 + MO Center= 6.2D-17, 4.4D-18, 3.5D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.123569 1 P pz 13 1.122609 1 P pz + 9 -0.318345 1 P py 12 -0.318073 1 P py + 7 -0.284044 1 P pz 8 -0.245251 1 P px + 11 -0.245041 1 P px + + Vector 12 Occ=0.000000D+00 E= 3.055334D-01 + MO Center= 6.9D-16, -3.8D-15, -8.4D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.139286 1 P py 12 1.138312 1 P py + 6 -0.288018 1 P py 10 0.273423 1 P pz + 13 0.273190 1 P pz 8 -0.226199 1 P px + 11 -0.226005 1 P px + + Vector 13 Occ=0.000000D+00 E= 3.418072D-01 + MO Center= -1.5D-15, 3.6D-15, 2.0D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834450 1 P s 3 1.515050 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.711639D-01 + MO Center= -5.9D-18, 6.0D-17, -3.2D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.999935 1 P dyy 19 -0.509819 1 P dzz + 14 -0.490117 1 P dxx + + Vector 15 Occ=0.000000D+00 E= 7.711639D-01 + MO Center= -1.5D-17, 5.9D-19, -1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.871657 1 P dxx 19 -0.860282 1 P dzz + + Vector 16 Occ=0.000000D+00 E= 7.711640D-01 + MO Center= 1.9D-16, -7.4D-17, 2.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.702761 1 P dxy 18 0.268136 1 P dyz + 16 0.169436 1 P dxz + + Vector 17 Occ=0.000000D+00 E= 7.711640D-01 + MO Center= -6.3D-18, -3.7D-17, 1.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.612321 1 P dyz 16 -0.602331 1 P dxz + 15 -0.193958 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.711640D-01 + MO Center= -1.8D-16, -1.3D-16, 4.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.615082 1 P dxz 18 0.573171 1 P dyz + 15 -0.250969 1 P dxy + + Vector 19 Occ=0.000000D+00 E= 3.315430D+00 + MO Center= -9.0D-18, -1.2D-17, 4.6D-18, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.880673 1 P s 14 2.590212 1 P dxx + 17 2.590212 1 P dyy 19 2.590212 1 P dzz + 2 0.627647 1 P s 1 0.202654 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 8 7 10 + overlap 1.000 1.000 0.982 0.997 0.980 1.000 0.864 0.970 0.870 0.740 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 15 14 18 16 17 19 + overlap 0.737 0.984 1.000 0.908 0.908 0.983 0.977 0.985 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.69E-4 2.72E-4 2.73E-4 4.55E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.40E-2 2.50E-2 2.60E-2 2.63E-2 2.63E-2 2.63E-2 2.63E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.22 0.22 0.22 0.22 0.22 0.22 3.75E-2 0.0 0.0 0.0 +dft:xcrho 48 57 78 3.60E-2 3.85E-2 4.00E-2 3.75E-2 3.89E-2 3.99E-2 5.11E-4 0.0 0.0 0.0 +dft:tabcd 48 57 78 5.00E-2 5.35E-2 5.90E-2 5.25E-2 5.48E-2 5.72E-2 7.34E-4 0.0 0.0 0.0 +dft:ebf 48 57 78 2.00E-2 2.32E-2 2.50E-2 2.35E-2 2.38E-2 2.41E-2 3.09E-4 0.0 0.0 0.0 +dft:excf 48 57 78 4.60E-2 4.87E-2 5.10E-2 4.59E-2 4.70E-2 4.80E-2 6.16E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 8.68E-4 8.70E-4 8.72E-4 6.71E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.46E-5 4.67E-5 5.05E-5 8.42E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 4.00E-3 4.00E-3 4.00E-3 1.26E-3 1.26E-3 1.26E-3 1.05E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 6.00E-3 6.00E-3 4.14E-3 4.14E-3 4.15E-3 6.91E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.22 0.22 0.22 0.23 0.23 0.23 3.76E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.00E-3 4.00E-3 2.58E-3 2.66E-3 2.69E-3 2.95E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 4.75E-3 6.00E-3 5.90E-3 5.97E-3 5.99E-3 5.99E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.26 0.27 0.27 0.27 0.27 0.27 0.27 0.0 0.0 0.0 +dft:total 1 1 1 0.27 0.27 0.27 0.28 0.28 0.28 0.28 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 3.78D-05s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F T T T 0.000000 1.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12h(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.25 + Beta : 0.11 + Gamma : 0.49 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168362 + + Time after variat. SCF: 33.2 + Time prior to 1st pass: 33.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.03 13032886 + Stack Space remaining (MW): 13.11 13106944 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1916086569 -3.41D+02 2.22D-02 3.02D-02 33.3 + 9.04D-03 1.47D-02 + d= 0,ls=0.0,diis 2 -341.2101633931 -1.86D-02 4.94D-03 1.86D-03 33.3 + 5.04D-03 1.97D-03 + d= 0,ls=0.0,diis 3 -341.2114628024 -1.30D-03 8.51D-04 7.13D-05 33.3 + 3.11D-04 4.17D-05 + d= 0,ls=0.0,diis 4 -341.2114979494 -3.51D-05 6.68D-05 1.92D-07 33.4 + 1.49D-04 9.99D-07 + d= 0,ls=0.0,diis 5 -341.2114986727 -7.23D-07 5.61D-06 1.39D-09 33.4 + 1.17D-05 4.48D-09 + d= 0,ls=0.0,diis 6 -341.2114986763 -3.64D-09 3.36D-07 6.67D-12 33.5 + 1.39D-07 6.38D-13 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + + + Total DFT energy = -341.211498676300 + One electron energy = -471.461188950992 + Coulomb energy = 153.379638964207 + Exchange-Corr. energy = -23.129948689514 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 14.999999989601 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.730769D+01 + MO Center= 8.0D-19, 1.9D-18, -2.0D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996902 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.692201D+00 + MO Center= -2.7D-18, 2.8D-17, 1.4D-18, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045735 1 P s 1 0.298779 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.814006D+00 + MO Center= -2.8D-18, 1.9D-17, -7.9D-18, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.806154 1 P py 5 0.487831 1 P px + 7 0.322784 1 P pz + + Vector 4 Occ=1.000000D+00 E=-4.814006D+00 + MO Center= 4.7D-17, 1.0D-17, -6.8D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.726063 1 P px 6 -0.581748 1 P py + 7 0.355603 1 P pz + + Vector 5 Occ=1.000000D+00 E=-4.814006D+00 + MO Center= 1.3D-17, -3.0D-17, -4.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.872588 1 P pz 5 -0.476346 1 P px + + Vector 6 Occ=1.000000D+00 E=-6.493542D-01 + MO Center= -6.0D-17, 3.5D-17, 8.5D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.578797 1 P s 4 -0.446528 1 P s + 2 0.352636 1 P s + + Vector 7 Occ=1.000000D+00 E=-2.951141D-01 + MO Center= 1.4D-16, 8.3D-17, 1.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.749031 1 P py 12 -0.331277 1 P py + 6 -0.261898 1 P py 8 0.215941 1 P px + + Vector 8 Occ=1.000000D+00 E=-2.951141D-01 + MO Center= 4.5D-17, -1.2D-17, 1.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.624701 1 P px 10 0.416662 1 P pz + 11 -0.276289 1 P px 9 -0.223235 1 P py + 5 -0.218426 1 P px 13 -0.184278 1 P pz + + Vector 9 Occ=1.000000D+00 E=-2.951141D-01 + MO Center= 2.3D-16, -1.4D-16, -3.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.658841 1 P pz 8 -0.420488 1 P px + 13 -0.291388 1 P pz 7 -0.230363 1 P pz + 11 0.185971 1 P px + + Vector 10 Occ=0.000000D+00 E= 2.435167D-01 + MO Center= -1.4D-15, -7.0D-16, 4.7D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.157755 1 P px 8 1.029052 1 P px + 12 0.414432 1 P py 9 0.368361 1 P py + 5 -0.250572 1 P px 13 -0.188181 1 P pz + 10 -0.167262 1 P pz + + Vector 11 Occ=0.000000D+00 E= 2.435167D-01 + MO Center= -1.0D-15, 3.8D-15, 1.8D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.080250 1 P py 9 0.960163 1 P py + 13 0.539666 1 P pz 10 0.479674 1 P pz + 11 -0.298971 1 P px 8 -0.265735 1 P px + 6 -0.233798 1 P py + + Vector 12 Occ=0.000000D+00 E= 2.435167D-01 + MO Center= 8.1D-16, -1.2D-15, 2.9D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.104948 1 P pz 10 0.982116 1 P pz + 12 -0.457022 1 P py 9 -0.406217 1 P py + 11 0.343195 1 P px 8 0.305043 1 P px + 7 -0.239143 1 P pz + + Vector 13 Occ=0.000000D+00 E= 2.902475D-01 + MO Center= 1.4D-15, -2.1D-15, -5.1D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.838176 1 P s 3 1.481244 1 P s + + Vector 14 Occ=0.000000D+00 E= 6.459833D-01 + MO Center= -1.2D-16, 8.6D-17, 5.1D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.992857 1 P dyy 14 -0.599260 1 P dxx + 19 -0.393597 1 P dzz + + Vector 15 Occ=0.000000D+00 E= 6.459833D-01 + MO Center= -3.1D-16, 1.9D-17, -6.0D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.909032 1 P dzz 14 -0.790139 1 P dxx + 15 0.242492 1 P dxy + + Vector 16 Occ=0.000000D+00 E= 6.459833D-01 + MO Center= 3.8D-16, 5.3D-16, 1.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.617488 1 P dxy 16 0.555215 1 P dxz + 18 0.193356 1 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.459833D-01 + MO Center= 7.4D-16, 3.6D-16, -4.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.483103 1 P dxz 18 0.668202 1 P dyz + 15 -0.567404 1 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.459833D-01 + MO Center= 1.3D-16, -2.7D-16, 2.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.584561 1 P dyz 16 -0.696847 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.272430D+00 + MO Center= -4.1D-17, 3.7D-17, 3.9D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.897021 1 P s 14 2.589301 1 P dxx + 17 2.589301 1 P dyy 19 2.589301 1 P dzz + 2 0.630655 1 P s 1 0.203470 1 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.729515D+01 + MO Center= -7.9D-19, -7.0D-20, -1.3D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996943 1 P s + + Vector 2 Occ=1.000000D+00 E=-6.679307D+00 + MO Center= -5.4D-17, -6.3D-17, 8.0D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045253 1 P s 1 0.298501 1 P s + + Vector 3 Occ=1.000000D+00 E=-4.793550D+00 + MO Center= 5.5D-17, -5.2D-17, 2.3D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.770100 1 P pz 5 0.525843 1 P px + 6 0.349413 1 P py + + Vector 4 Occ=1.000000D+00 E=-4.793550D+00 + MO Center= 3.8D-17, 6.2D-17, -6.2D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.610973 1 P py 7 -0.613287 1 P pz + 5 0.492184 1 P px + + Vector 5 Occ=1.000000D+00 E=-4.793550D+00 + MO Center= -3.1D-17, 1.8D-17, 1.1D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.704469 1 P py 5 0.687677 1 P px + + Vector 6 Occ=1.000000D+00 E=-5.019534D-01 + MO Center= 6.5D-17, -9.4D-18, -7.1D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.660286 1 P s 4 -0.455849 1 P s + 2 0.360962 1 P s + + Vector 7 Occ=0.000000D+00 E=-8.343851D-02 + MO Center= -6.7D-17, -7.8D-18, 2.8D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.515948 1 P px 11 -0.388715 1 P px + 9 -0.363657 1 P py 12 0.273979 1 P py + 5 -0.191362 1 P px 10 -0.151610 1 P pz + + Vector 8 Occ=0.000000D+00 E=-8.343851D-02 + MO Center= -9.4D-18, -5.0D-18, -9.7D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.624679 1 P pz 13 -0.470633 1 P pz + 7 -0.231690 1 P pz 8 0.176371 1 P px + + Vector 9 Occ=0.000000D+00 E=-8.343851D-02 + MO Center= -5.8D-16, -1.5D-16, -2.4D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.537665 1 P py 12 -0.405077 1 P py + 8 0.352314 1 P px 11 -0.265434 1 P px + 6 -0.199417 1 P py + + Vector 10 Occ=0.000000D+00 E= 3.047517D-01 + MO Center= -4.1D-16, 1.1D-15, 1.8D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.135838 1 P py 12 1.141259 1 P py + 6 -0.286377 1 P py 8 -0.284420 1 P px + 11 -0.285778 1 P px 10 0.209357 1 P pz + 13 0.210356 1 P pz + + Vector 11 Occ=0.000000D+00 E= 3.047517D-01 + MO Center= 1.3D-15, -8.5D-16, 6.0D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.155450 1 P pz 13 1.160965 1 P pz + 7 -0.291322 1 P pz 8 0.237048 1 P px + 11 0.238179 1 P px 9 -0.153613 1 P py + 12 -0.154347 1 P py + + Vector 12 Occ=0.000000D+00 E= 3.047517D-01 + MO Center= -4.0D-16, -3.1D-16, 1.2D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.130383 1 P px 11 1.135779 1 P px + 9 0.318006 1 P py 12 0.319524 1 P py + 5 -0.285002 1 P px 10 -0.189627 1 P pz + 13 -0.190532 1 P pz + + Vector 13 Occ=0.000000D+00 E= 3.413224D-01 + MO Center= -8.4D-16, -2.5D-16, -6.1D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.835872 1 P s 3 1.518146 1 P s + + Vector 14 Occ=0.000000D+00 E= 7.657007D-01 + MO Center= -1.3D-16, 6.7D-18, 6.6D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.853801 1 P dyy 15 0.760209 1 P dxy + 14 -0.541861 1 P dxx 16 -0.379421 1 P dxz + 19 -0.311940 1 P dzz 18 -0.195784 1 P dyz + + Vector 15 Occ=0.000000D+00 E= 7.657007D-01 + MO Center= -4.8D-17, -3.4D-17, -5.5D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.940450 1 P dzz 14 -0.636295 1 P dxx + 15 0.424839 1 P dxy 17 -0.304155 1 P dyy + 18 -0.179110 1 P dyz 16 -0.154196 1 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.657007D-01 + MO Center= 9.5D-16, -3.3D-17, -2.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.215700 1 P dxy 16 -0.758101 1 P dxz + 14 0.533436 1 P dxx 17 -0.418211 1 P dyy + + Vector 17 Occ=0.000000D+00 E= 7.657007D-01 + MO Center= 1.9D-16, 2.4D-16, 4.9D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.420937 1 P dxz 15 0.870214 1 P dxy + 18 0.470454 1 P dyz + + Vector 18 Occ=0.000000D+00 E= 7.657007D-01 + MO Center= -2.8D-17, 5.8D-17, 1.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.645104 1 P dyz 16 -0.488348 1 P dxz + + Vector 19 Occ=0.000000D+00 E= 3.311736D+00 + MO Center= 1.6D-17, -2.7D-17, 5.0D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.879116 1 P s 14 2.590299 1 P dxx + 17 2.590299 1 P dyy 19 2.590299 1 P dzz + 2 0.626263 1 P s 1 0.202036 1 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 8 8 12 + overlap 1.000 1.000 0.793 0.863 0.814 1.000 0.921 0.728 0.658 0.991 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 10 11 13 14 15 17 16 18 19 + overlap 0.956 0.959 1.000 0.868 0.972 0.765 0.651 0.983 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 2.65E-4 2.68E-4 2.70E-4 4.50E-5 0.0 0.0 0.0 +dft: gues 1 1 1 2.30E-2 2.57E-2 2.70E-2 2.66E-2 2.66E-2 2.66E-2 2.66E-2 0.0 0.0 0.0 +dft: xc 6 6 6 0.22 0.22 0.22 0.22 0.22 0.22 3.75E-2 0.0 0.0 0.0 +dft:xcrho 36 57 78 3.40E-2 3.47E-2 3.50E-2 3.78E-2 3.89E-2 3.97E-2 5.09E-4 0.0 0.0 0.0 +dft:tabcd 36 57 78 5.10E-2 5.40E-2 5.70E-2 5.12E-2 5.46E-2 5.75E-2 7.37E-4 0.0 0.0 0.0 +dft:ebf 36 57 78 2.40E-2 2.45E-2 2.50E-2 2.31E-2 2.39E-2 2.45E-2 3.14E-4 0.0 0.0 0.0 +dft:excf 36 57 78 4.80E-2 4.82E-2 4.90E-2 4.58E-2 4.65E-2 4.74E-2 6.08E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 8.55E-4 8.56E-4 8.57E-4 6.59E-5 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.34E-5 4.60E-5 4.82E-5 8.03E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.18E-3 1.18E-3 1.18E-3 9.86E-5 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 4.06E-3 4.06E-3 4.06E-3 6.77E-4 0.0 0.0 0.0 +dft:fockb 6 6 6 0.22 0.22 0.22 0.23 0.23 0.23 3.76E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 1.50E-3 2.00E-3 2.57E-3 2.65E-3 2.68E-3 2.94E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 2.00E-3 4.50E-3 6.00E-3 6.08E-3 6.08E-3 6.09E-3 6.09E-3 0.0 0.0 0.0 +dft:scf 1 1 1 0.26 0.27 0.27 0.27 0.27 0.27 0.27 0.0 0.0 0.0 +dft:total 1 1 1 0.27 0.27 0.27 0.28 0.28 0.28 0.28 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.78D+02 + with a timing overhead of 1.13D-04s + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -56166,11 +70612,12 @@ set dft:direct F ------------------------------ create destroy get put acc scatter gather read&inc -calls: 2.55e+04 2.55e+04 2.35e+05 1.17e+05 7.70e+04 0 0 3.11e+04 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 3.48e+08 7.75e+07 2.22e+08 0.00e+00 0.00e+00 2.49e+05 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 187720 bytes +calls: 2.54e+04 2.54e+04 1.32e+05 5.82e+04 2.94e+04 0 0 8901 +number of processes/call 1.08e+00 1.12e+00 1.29e+00 0.00e+00 0.00e+00 +bytes total: 1.86e+08 6.32e+07 8.48e+07 0.00e+00 0.00e+00 7.12e+04 +bytes remote: 7.71e+06 4.52e+06 6.02e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 181944 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -56179,25 +70626,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 23 49 + maximum number of blocks 23 54 current total bytes 0 0 - maximum total bytes 3033912 22510616 - maximum total K-bytes 3034 22511 - maximum total M-bytes 4 23 - - - NWChem Input Module - ------------------- - - - - - + maximum total bytes 1657544 22510616 + maximum total K-bytes 1658 22511 + maximum total M-bytes 2 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong @@ -56205,23 +70645,25 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- + + AUTHORS + ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, - J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, + S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. Wong, Z. Zhang. + A. T. Wong, Z. Zhang. - Total times cpu: 307.7s wall: 309.2s + Total times cpu: 33.5s wall: 35.9s diff --git a/QA/tests/nwxc_nwdft_4sb/nwxc_nwdft_4sb.nw b/QA/tests/nwxc_nwdft_4sb/nwxc_nwdft_4sb.nw index 890a2a8841..6dabe52066 100644 --- a/QA/tests/nwxc_nwdft_4sb/nwxc_nwdft_4sb.nw +++ b/QA/tests/nwxc_nwdft_4sb/nwxc_nwdft_4sb.nw @@ -68,6 +68,7 @@ end # LDA exchange +set "dft:pstat" T dft mult 4 odft @@ -222,7 +223,7 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs dft mult 4 @@ -398,7 +399,7 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs # meta-GGA exchange @@ -1143,7 +1144,7 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs dft mult 4 @@ -1222,4 +1223,4 @@ task dft energy set dft:cam_exch F set dft:direct F -unset int:cando_txs +#unset int:cando_txs diff --git a/QA/tests/nwxc_nwdft_4sb/nwxc_nwdft_4sb.out b/QA/tests/nwxc_nwdft_4sb/nwxc_nwdft_4sb.out index 8a4525abb0..e831872507 100644 --- a/QA/tests/nwxc_nwdft_4sb/nwxc_nwdft_4sb.out +++ b/QA/tests/nwxc_nwdft_4sb/nwxc_nwdft_4sb.out @@ -1,6 +1,6 @@ -All connections between all procs tested: SUCCESS argument 1 = nwxc_nwdft_4sb.nw - +All connections between all procs tested: SUCCESS + ============================== echo of input deck ============================== @@ -74,6 +74,7 @@ end # LDA exchange +set "dft:pstat" T dft mult 4 odft @@ -84,6 +85,14 @@ task dft energy # GGA exchange +dft + mult 4 + odft + vectors input atomic + xc becke86b +end +task dft energy + dft mult 4 odft @@ -193,8 +202,8 @@ dft mult 4 odft vectors input atomic - xc xbnl07 -# cam 0.5 cam_alpha 0.0 cam_beta 1.0 + xc xbnl07 hfexch + cam 0.5 cam_alpha 0.0 cam_beta 1.0 end task dft energy @@ -203,8 +212,8 @@ dft odft direct vectors input atomic - xc xcamb88 -# cam 0.33 cam_alpha 0.19 cam_beta 0.46 + xc xcamb88 hfexch + cam 0.33 cam_alpha 0.19 cam_beta 0.46 end task dft energy @@ -213,12 +222,12 @@ dft odft direct vectors input atomic - xc xcamlsd -# cam 0.3 cam_alpha 0.5 cam_beta 0.5 + xc xcamlsd hfexch + cam 0.3 cam_alpha 0.5 cam_beta 0.5 end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F #unset int:cando_txs @@ -274,7 +283,7 @@ dft mult 4 odft vectors input atomic - xc xrevpbe + xc revpbe end task dft energy @@ -282,7 +291,7 @@ dft mult 4 odft vectors input atomic - xc xrpbe + xc rpbe end task dft energy @@ -379,7 +388,8 @@ dft mult 4 odft vectors input atomic - xc xm11 + xc xm11 hfexch + cam 0.25 cam_alpha 0.428 cam_beta 0.572 end task dft energy @@ -389,11 +399,11 @@ dft odft vectors input atomic xc xwpbe 1.00 hfexch 1.00 -# cam 0.3 cam_alpha 0.00 cam_beta 1.00 + cam 0.3 cam_alpha 0.00 cam_beta 1.00 end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F #unset int:cando_txs @@ -917,7 +927,7 @@ dft mult 4 odft vectors input atomic - xc revpbe + xc revpbe cpbe96 end task dft energy @@ -925,7 +935,7 @@ dft mult 4 odft vectors input atomic - xc rpbe + xc rpbe cpbe96 end task dft energy @@ -1021,7 +1031,7 @@ dft mult 4 odft vectors input atomic - xc pkzb99 + xc xpkzb99 cpkzb99 end task dft energy @@ -1029,7 +1039,7 @@ dft mult 4 odft vectors input atomic - xc tpss03 + xc xtpss03 ctpss03 end task dft energy @@ -1138,7 +1148,7 @@ dft end task dft energy -#set dft:cam_exch F +set dft:cam_exch F set dft:direct F #unset int:cando_txs @@ -1225,26 +1235,26 @@ set dft:direct F - - + + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + Copyright (c) 1994-2013 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -1261,19 +1271,19 @@ set dft:direct F --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-trunk/QA/../bin/LINUX64/nwchem - date = Thu Mar 13 19:49:43 2014 + program = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../bin/LINUX64/nwchem + date = Thu May 14 18:50:57 2015 - compiled = Thu_Mar_13_19:02:23_2014 - source = /home/d3y133/nwchem-dev/nwchem-trunk + compiled = Thu_May_14_18:45:55_2015 + source = /home/d3y133/nwchem-dev/nwchem-trunk-multivar nwchem branch = Development nwchem revision = 23985 ga revision = 10292 input = nwxc_nwdft_4sb.nw prefix = nwxc_dat. - data base = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.db + data base = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -1291,37 +1301,37 @@ set dft:direct F Directory information --------------------- - - 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir - - - - + + 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Sb 51.0000 0.00000000 0.00000000 0.00000000 - + Atomic Mass ----------- - + Sb 120.903800 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -1330,16 +1340,17 @@ set dft:direct F X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 1 geometry Sb 0.00000000 0.00000000 0.00000000 - + library name resolved from: environment - library file name is: + library file name is: < + /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../src/basis/libraries/> Basis "ao basis" -> "" (cartesian) ----- @@ -1353,55 +1364,55 @@ set dft:direct F 1 S 2.45105140E+03 0.215781 1 S 7.96192470E+02 0.462740 1 S 2.74090770E+02 0.385525 - + 2 S 5.19321740E+02 -0.113827 2 S 6.36010650E+01 0.632335 - 2 S 2.75109650E+01 0.441988 - + 2 S 2.75109650E+01 0.441987 + 3 S 5.04449740E+01 -0.267331 3 S 9.09715550E+00 0.835171 3 S 4.16049150E+00 0.314487 - - 4 S 8.20927740E+00 0.331959 + + 4 S 8.20927740E+00 0.331958 4 S 1.87050870E+00 -0.798522 4 S 8.34790700E-01 -0.402794 - + 5 S 1.32617410E+00 -0.234243 - 5 S 2.27373700E-01 0.721423 - + 5 S 2.27373700E-01 0.721422 + 6 S 8.77769000E-02 1.000000 - - 7 P 3.76205370E+03 0.007274 + + 7 P 3.76205370E+03 0.007273 7 P 8.89088080E+02 0.056126 - 7 P 2.84154030E+02 0.234930 + 7 P 2.84154030E+02 0.234929 7 P 1.03072940E+02 0.505539 - 7 P 3.93842220E+01 0.364686 - - 8 P 1.52315980E+02 0.024956 + 7 P 3.93842220E+01 0.364685 + + 8 P 1.52315980E+02 0.024955 8 P 1.88305710E+01 -0.495462 8 P 7.31826960E+00 -0.574436 - + 9 P 3.28440800E+00 -0.422841 9 P 1.41139340E+00 -0.528598 9 P 6.08145600E-01 -0.133145 - + 10 P 3.49681800E-01 -0.321252 10 P 1.39278000E-01 -0.553405 - + 11 P 5.40262000E-02 1.000000 - + 12 D 3.81576610E+02 0.012640 - 12 D 1.12706940E+02 0.091013 + 12 D 1.12706940E+02 0.091012 12 D 4.15310270E+01 0.306060 12 D 1.65461090E+01 0.500782 12 D 6.57750210E+00 0.312323 - + 13 D 5.32295220E+00 0.262809 13 D 1.93796680E+00 0.560212 13 D 6.55182900E-01 0.368202 - + 14 D 1.82000000E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -1411,13 +1422,86 @@ set dft:direct F Sb user specified 14 39 6s5p3d - + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1435,12 +1519,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1452,7 +1535,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1467,7 +1550,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1476,17 +1559,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Slater Exchange (JC Slater, Phys.Rev. 81, 385 (1951) doi:10.1103/PhysRev.81.385) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -6312.62469178 - + Non-variational initial energy ------------------------------ @@ -1495,166 +1573,182 @@ set dft:direct F 2-e energy = 2378.755459 HOMO = -0.153665 LUMO = -0.153665 - - Time after variat. SCF: 1.9 - Time prior to 1st pass: 1.9 - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 11 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - + + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 #quartets = 5.564D+03 #integrals = 5.170D+04 #direct = 0.0% #cached =100.0% - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.05 12048515 + Heap Space remaining (MW): 12.74 12740758 Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6304.7904114601 -6.30D+03 1.58D-02 3.11D+00 3.8 + d= 0,ls=0.0,diis 1 -6304.7904114055 -6.30D+03 1.58D-02 3.11D+00 0.8 9.23D-03 3.11D+00 - d= 0,ls=0.0,diis 2 -6304.8100454430 -1.96D-02 7.27D-03 3.11D-03 4.0 + d= 0,ls=0.0,diis 2 -6304.8100449881 -1.96D-02 7.27D-03 3.11D-03 0.8 4.32D-03 1.62D-03 - d= 0,ls=0.0,diis 3 -6304.8113524813 -1.31D-03 2.56D-03 1.33D-03 4.2 + d= 0,ls=0.0,diis 3 -6304.8113527037 -1.31D-03 2.56D-03 1.33D-03 0.8 1.61D-03 8.52D-04 - d= 0,ls=0.0,diis 4 -6304.8121943886 -8.42D-04 1.53D-04 2.12D-06 4.5 + d= 0,ls=0.0,diis 4 -6304.8121943891 -8.42D-04 1.52D-04 2.12D-06 0.8 1.03D-04 1.32D-06 - d= 0,ls=0.0,diis 5 -6304.8121962117 -1.82D-06 1.21D-05 1.29D-08 4.7 - 6.44D-06 3.56D-09 - d= 0,ls=0.0,diis 6 -6304.8121962238 -1.21D-08 2.26D-07 8.60D-12 4.9 - 3.56D-07 1.08D-11 + d= 0,ls=0.0,diis 5 -6304.8121962097 -1.82D-06 1.21D-05 1.29D-08 0.9 + 6.44D-06 3.54D-09 + d= 0,ls=0.0,diis 6 -6304.8121962217 -1.21D-08 2.29D-07 8.83D-12 0.9 + 3.60D-07 1.10D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -6304.812196223772 - One electron energy = -8690.501312729395 - Coulomb energy = 2541.317466520665 - Exchange-Corr. energy = -155.628350015042 + Total DFT energy = -6304.812196221703 + One electron energy = -8690.501311197138 + Coulomb energy = 2541.317464948117 + Exchange-Corr. energy = -155.628349972682 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 51.000000092323 - Total iterative time = 3.0s - + Total iterative time = 0.5s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 14 Occ=1.000000D+00 E=-1.919315D+01 - MO Center= -4.0D-16, -6.0D-17, 3.9D-17, r^2= 3.1D-02 + MO Center= 1.6D-17, 1.0D-16, -8.2D-16, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.904855 1 Sb dxx 27 -0.737522 1 Sb dzz - 26 -0.404347 1 Sb dyz 25 -0.167334 1 Sb dyy - + 27 -0.860982 1 Sb dzz 23 0.807026 1 Sb dxy + 25 0.443457 1 Sb dyy 22 0.417525 1 Sb dxx + 26 0.276032 1 Sb dyz + Vector 15 Occ=1.000000D+00 E=-5.001584D+00 - MO Center= 1.5D-16, 8.7D-17, 4.8D-16, r^2= 2.1D-01 + MO Center= -3.7D-16, 2.8D-15, 2.1D-15, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.187757 1 Sb s 3 0.701432 1 Sb s 2 -0.265333 1 Sb s - + Vector 16 Occ=1.000000D+00 E=-3.600720D+00 - MO Center= -2.2D-16, 1.5D-17, -1.2D-17, r^2= 2.4D-01 + MO Center= 4.8D-16, 1.3D-15, 5.4D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.135886 1 Sb py 11 -0.675398 1 Sb py - 13 0.256061 1 Sb px 8 -0.198275 1 Sb py - 10 -0.152254 1 Sb px - + 13 1.092960 1 Sb px 10 -0.649874 1 Sb px + 15 -0.414483 1 Sb pz 12 0.246452 1 Sb pz + 7 -0.190782 1 Sb px + Vector 17 Occ=1.000000D+00 E=-3.600720D+00 - MO Center= 4.5D-17, 1.4D-16, -4.0D-16, r^2= 2.4D-01 + MO Center= -6.2D-16, -1.8D-15, -6.0D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.164218 1 Sb pz 12 -0.692244 1 Sb pz - 9 -0.203221 1 Sb pz - + 14 0.980374 1 Sb py 15 0.589832 1 Sb pz + 11 -0.582930 1 Sb py 12 -0.350714 1 Sb pz + 13 0.240123 1 Sb px 8 -0.171130 1 Sb py + Vector 18 Occ=1.000000D+00 E=-3.600720D+00 - MO Center= -1.3D-16, 3.9D-17, -2.0D-17, r^2= 2.4D-01 + MO Center= -1.1D-16, 1.7D-15, 2.1D-15, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.140664 1 Sb px 10 -0.678239 1 Sb px - 14 -0.255300 1 Sb py 7 -0.199110 1 Sb px - 11 0.151801 1 Sb py - + 15 0.920324 1 Sb pz 14 -0.636573 1 Sb py + 12 -0.547224 1 Sb pz 11 0.378506 1 Sb py + 13 0.338339 1 Sb px 10 -0.201176 1 Sb px + 9 -0.160648 1 Sb pz + Vector 19 Occ=1.000000D+00 E=-1.251414D+00 - MO Center= -2.4D-16, 1.3D-17, -2.2D-18, r^2= 3.5D-01 + MO Center= -2.8D-16, -1.8D-16, 3.5D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.821924 1 Sb dxz 24 -0.674355 1 Sb dxz - 32 -0.193191 1 Sb dyz - + 30 1.358460 1 Sb dxz 32 1.054287 1 Sb dyz + 29 0.522853 1 Sb dxy 24 -0.502812 1 Sb dxz + 26 -0.390227 1 Sb dyz 31 0.212844 1 Sb dyy + 23 -0.193525 1 Sb dxy + Vector 20 Occ=1.000000D+00 E=-1.251414D+00 - MO Center= -3.0D-17, -2.1D-16, 2.5D-16, r^2= 3.5D-01 + MO Center= -1.6D-16, -2.3D-16, -4.8D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.824020 1 Sb dyz 26 -0.675131 1 Sb dyz - 30 0.192396 1 Sb dxz - + 31 0.964749 1 Sb dyy 32 -0.668802 1 Sb dyz + 28 -0.646302 1 Sb dxx 25 -0.357086 1 Sb dyy + 33 -0.318447 1 Sb dzz 26 0.247546 1 Sb dyz + 22 0.239218 1 Sb dxx + Vector 21 Occ=1.000000D+00 E=-1.251414D+00 - MO Center= -1.5D-16, -2.0D-16, -1.2D-17, r^2= 3.5D-01 + MO Center= -4.6D-16, 1.3D-16, -2.6D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.832053 1 Sb dxy 23 -0.678104 1 Sb dxy - + 29 1.546150 1 Sb dxy 30 -0.902335 1 Sb dxz + 23 -0.572282 1 Sb dxy 24 0.333985 1 Sb dxz + 32 0.306358 1 Sb dyz + Vector 22 Occ=1.000000D+00 E=-1.251414D+00 - MO Center= 1.7D-16, 1.9D-17, 4.8D-16, r^2= 3.5D-01 + MO Center= 3.6D-16, -8.5D-16, -5.0D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.056697 1 Sb dyy 33 -0.589749 1 Sb dzz - 28 -0.466948 1 Sb dxx 25 -0.391119 1 Sb dyy - 27 0.218286 1 Sb dzz 22 0.172833 1 Sb dxx - + 32 1.308159 1 Sb dyz 29 -0.829073 1 Sb dxy + 30 -0.827937 1 Sb dxz 26 -0.484194 1 Sb dyz + 23 0.306868 1 Sb dxy 24 0.306447 1 Sb dxz + 31 0.279291 1 Sb dyy 28 -0.249299 1 Sb dxx + Vector 23 Occ=1.000000D+00 E=-1.251414D+00 - MO Center= -1.6D-16, -5.4D-17, -5.1D-16, r^2= 3.5D-01 + MO Center= 7.6D-16, -1.4D-16, -7.5D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.950760 1 Sb dxx 33 -0.879615 1 Sb dzz - 22 -0.351908 1 Sb dxx 27 0.325575 1 Sb dzz - + 33 1.003125 1 Sb dzz 28 -0.788075 1 Sb dxx + 27 -0.371290 1 Sb dzz 22 0.291693 1 Sb dxx + 31 -0.215050 1 Sb dyy + Vector 24 Occ=1.000000D+00 E=-4.332644D-01 - MO Center= 5.5D-15, 1.6D-15, 3.2D-16, r^2= 1.7D+00 + MO Center= -7.9D-15, 5.7D-14, 4.6D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.663437 1 Sb s 4 0.519750 1 Sb s 6 0.442661 1 Sb s 3 0.241308 1 Sb s - + Vector 25 Occ=1.000000D+00 E=-1.783242D-01 - MO Center= -5.3D-15, -2.5D-15, -5.2D-15, r^2= 2.8D+00 + MO Center= -3.4D-14, 2.3D-14, 1.9D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.699330 1 Sb pz 17 0.498877 1 Sb py - 15 -0.355312 1 Sb pz 14 -0.253467 1 Sb py - 21 -0.229861 1 Sb pz 20 -0.163975 1 Sb py - 12 0.161401 1 Sb pz - + 16 0.841820 1 Sb px 13 -0.427708 1 Sb px + 19 -0.276695 1 Sb px 10 0.194287 1 Sb px + 17 0.165640 1 Sb py + Vector 26 Occ=1.000000D+00 E=-1.783242D-01 - MO Center= 3.2D-15, 4.8D-15, -2.8D-15, r^2= 2.8D+00 + MO Center= 8.4D-15, -2.9D-14, 1.0D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.689764 1 Sb py 18 -0.478099 1 Sb pz - 14 -0.350452 1 Sb py 15 0.242911 1 Sb pz - 20 -0.226717 1 Sb py 16 -0.190307 1 Sb px - 11 0.159194 1 Sb py 21 0.157145 1 Sb pz - + 17 0.824502 1 Sb py 14 -0.418909 1 Sb py + 20 -0.271003 1 Sb py 11 0.190290 1 Sb py + 16 -0.175950 1 Sb px 18 0.172653 1 Sb pz + Vector 27 Occ=1.000000D+00 E=-1.783242D-01 - MO Center= -3.3D-15, 5.5D-16, -1.6D-15, r^2= 2.8D+00 + MO Center= -2.5D-15, 2.8D-14, -5.5D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.837690 1 Sb px 13 -0.425610 1 Sb px - 19 -0.275338 1 Sb px 10 0.193334 1 Sb px - 18 -0.151425 1 Sb pz - + 18 0.840410 1 Sb pz 15 -0.426992 1 Sb pz + 21 -0.276232 1 Sb pz 12 0.193962 1 Sb pz + 17 -0.182567 1 Sb py + Vector 28 Occ=0.000000D+00 E= 8.371523D-02 - MO Center= 2.5D-14, -5.6D-15, 1.9D-14, r^2= 6.1D+00 + MO Center= -7.2D-14, 3.3D-13, 3.1D-13, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.900399 1 Sb s 5 -1.918195 1 Sb s @@ -1662,77 +1756,82 @@ set dft:direct F 39 -1.189529 1 Sb dzz 28 -0.470929 1 Sb dxx 31 -0.470929 1 Sb dyy 33 -0.470929 1 Sb dzz 4 -0.403055 1 Sb s 3 -0.347368 1 Sb s - + Vector 29 Occ=0.000000D+00 E= 1.230437D-01 - MO Center= 4.0D-15, 4.5D-15, -7.5D-15, r^2= 7.4D+00 + MO Center= -1.7D-13, -8.1D-14, -9.4D-14, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.277803 1 Sb pz 18 1.160303 1 Sb pz - 19 -0.399523 1 Sb px 15 -0.396606 1 Sb pz - 16 -0.362785 1 Sb px 12 0.172763 1 Sb pz - + 19 1.091657 1 Sb px 16 0.991274 1 Sb px + 21 0.590918 1 Sb pz 18 0.536580 1 Sb pz + 20 0.507437 1 Sb py 17 0.460775 1 Sb py + 13 -0.338829 1 Sb px 15 -0.183410 1 Sb pz + 14 -0.157499 1 Sb py + Vector 30 Occ=0.000000D+00 E= 1.230437D-01 - MO Center= 6.2D-17, 5.9D-15, 3.7D-15, r^2= 7.4D+00 + MO Center= -9.8D-16, -2.4D-14, 1.8D-14, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.335075 1 Sb py 17 1.212309 1 Sb py - 14 -0.414382 1 Sb py 11 0.180507 1 Sb py - + 20 0.985664 1 Sb py 21 -0.908692 1 Sb pz + 17 0.895027 1 Sb py 18 -0.825134 1 Sb pz + 14 -0.305931 1 Sb py 15 0.282041 1 Sb pz + Vector 31 Occ=0.000000D+00 E= 1.230437D-01 - MO Center= -2.8D-14, -7.5D-15, -2.3D-14, r^2= 7.4D+00 + MO Center= 2.4D-13, -2.4D-13, -2.5D-13, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.278094 1 Sb px 16 1.160567 1 Sb px - 13 -0.396696 1 Sb px 21 0.393565 1 Sb pz - 18 0.357374 1 Sb pz 10 0.172803 1 Sb px - + 21 -0.789611 1 Sb pz 19 0.778164 1 Sb px + 20 -0.754564 1 Sb py 18 -0.717002 1 Sb pz + 16 0.706608 1 Sb px 17 -0.685178 1 Sb py + 15 0.245080 1 Sb pz 13 -0.241527 1 Sb px + 14 0.234202 1 Sb py + Vector 32 Occ=0.000000D+00 E= 2.136586D-01 - MO Center= 8.2D-15, -5.6D-15, 1.0D-15, r^2= 2.8D+00 + MO Center= 1.3D-14, -2.8D-15, -7.9D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.933552 1 Sb dxy 34 0.784090 1 Sb dxx - 37 -0.751633 1 Sb dyy 29 -0.308920 1 Sb dxy - 28 -0.259462 1 Sb dxx 31 0.248722 1 Sb dyy - + 35 1.274045 1 Sb dxy 36 -0.794531 1 Sb dxz + 34 0.523701 1 Sb dxx 29 -0.421593 1 Sb dxy + 38 -0.414212 1 Sb dyz 37 -0.316769 1 Sb dyy + 30 0.262917 1 Sb dxz 39 -0.206932 1 Sb dzz + 28 -0.173297 1 Sb dxx + Vector 33 Occ=0.000000D+00 E= 2.136586D-01 - MO Center= 3.2D-16, -9.1D-16, 1.9D-15, r^2= 2.8D+00 + MO Center= -5.7D-15, -2.2D-14, -1.4D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.682100 1 Sb dyz 36 -0.647147 1 Sb dxz - 32 -0.556621 1 Sb dyz 30 0.214147 1 Sb dxz - 26 0.188366 1 Sb dyz - + 37 0.950520 1 Sb dyy 39 -0.770653 1 Sb dzz + 36 -0.439313 1 Sb dxz 31 -0.314535 1 Sb dyy + 33 0.255016 1 Sb dzz 34 -0.179867 1 Sb dxx + Vector 34 Occ=0.000000D+00 E= 2.136586D-01 - MO Center= 1.5D-16, -5.7D-15, 5.8D-15, r^2= 2.8D+00 + MO Center= 3.1D-14, -1.9D-14, -6.1D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.256961 1 Sb dxz 35 -1.082993 1 Sb dxy - 38 0.460378 1 Sb dyz 30 -0.415939 1 Sb dxz - 29 0.358372 1 Sb dxy 34 0.285771 1 Sb dxx - 37 -0.255941 1 Sb dyy 32 -0.152343 1 Sb dyz - + 35 -0.887787 1 Sb dxy 34 0.869365 1 Sb dxx + 39 -0.624437 1 Sb dzz 29 0.293776 1 Sb dxy + 28 -0.287681 1 Sb dxx 36 0.247470 1 Sb dxz + 37 -0.244929 1 Sb dyy 33 0.206631 1 Sb dzz + Vector 35 Occ=0.000000D+00 E= 2.136586D-01 - MO Center= 1.1D-15, 5.4D-16, 1.7D-15, r^2= 2.8D+00 + MO Center= -7.6D-15, -1.6D-14, -1.2D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.896540 1 Sb dzz 37 -0.673292 1 Sb dyy - 35 -0.559757 1 Sb dxy 36 -0.521168 1 Sb dxz - 33 -0.296673 1 Sb dzz 38 -0.249115 1 Sb dyz - 31 0.222798 1 Sb dyy 34 -0.223248 1 Sb dxx - 29 0.185228 1 Sb dxy 30 0.172459 1 Sb dxz - + 38 1.676777 1 Sb dyz 32 -0.554860 1 Sb dyz + 35 0.543791 1 Sb dxy 36 0.271885 1 Sb dxz + 26 0.187770 1 Sb dyz 29 -0.179945 1 Sb dxy + Vector 36 Occ=0.000000D+00 E= 2.136586D-01 - MO Center= -1.4D-14, 1.1D-14, 1.2D-14, r^2= 2.8D+00 + MO Center= 9.6D-15, -1.0D-14, -1.9D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.991313 1 Sb dxz 35 0.947491 1 Sb dxy - 34 -0.581611 1 Sb dxx 39 0.529634 1 Sb dzz - 38 0.370787 1 Sb dyz 30 -0.328034 1 Sb dxz - 29 -0.313533 1 Sb dxy 28 0.192460 1 Sb dxx - 33 -0.175261 1 Sb dzz - + 36 1.517055 1 Sb dxz 35 0.739300 1 Sb dxy + 38 -0.525856 1 Sb dyz 30 -0.502007 1 Sb dxz + 29 -0.244641 1 Sb dxy 39 -0.205610 1 Sb dzz + 32 0.174010 1 Sb dyz 24 0.169884 1 Sb dxz + 37 0.151595 1 Sb dyy + Vector 37 Occ=0.000000D+00 E= 7.151652D-01 - MO Center= 1.9D-15, 5.0D-16, -4.0D-15, r^2= 4.2D+00 + MO Center= -5.6D-16, 3.6D-15, 1.2D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.867491 1 Sb s 34 -2.620327 1 Sb dxx @@ -1740,115 +1839,119 @@ set dft:direct F 28 -1.021615 1 Sb dxx 31 -1.021615 1 Sb dyy 33 -1.021615 1 Sb dzz 5 0.698854 1 Sb s 4 -0.461853 1 Sb s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 14 Occ=1.000000D+00 E=-1.919082D+01 - MO Center= -2.0D-16, 3.9D-17, 2.3D-16, r^2= 3.1D-02 + MO Center= 2.0D-16, -2.7D-16, 1.2D-16, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.897881 1 Sb dxx 27 -0.801539 1 Sb dzz - 24 -0.153378 1 Sb dxz - + 25 0.863252 1 Sb dyy 22 -0.693282 1 Sb dxx + 24 -0.550556 1 Sb dxz 23 0.346389 1 Sb dxy + 27 -0.169970 1 Sb dzz + Vector 15 Occ=1.000000D+00 E=-4.995922D+00 - MO Center= -1.3D-16, 4.1D-17, 3.4D-16, r^2= 2.1D-01 + MO Center= -2.1D-16, 2.9D-15, 2.1D-15, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.184227 1 Sb s 3 0.701353 1 Sb s 2 -0.265425 1 Sb s - + Vector 16 Occ=1.000000D+00 E=-3.594182D+00 - MO Center= 2.6D-16, -1.5D-15, 3.0D-17, r^2= 2.4D-01 + MO Center= 1.9D-16, 1.2D-15, 8.0D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.156661 1 Sb py 11 -0.687516 1 Sb py - 8 -0.201817 1 Sb py 13 0.172222 1 Sb px - + 13 1.157363 1 Sb px 10 -0.687933 1 Sb px + 7 -0.201940 1 Sb px 15 -0.172942 1 Sb pz + Vector 17 Occ=1.000000D+00 E=-3.594182D+00 - MO Center= -9.4D-16, -3.5D-16, 1.9D-17, r^2= 2.4D-01 + MO Center= 5.8D-17, -6.0D-16, 1.6D-15, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.150417 1 Sb px 10 -0.683805 1 Sb px - 7 -0.200728 1 Sb px 14 -0.165514 1 Sb py - + 14 1.157656 1 Sb py 11 -0.688108 1 Sb py + 8 -0.201991 1 Sb py 15 -0.165934 1 Sb pz + Vector 18 Occ=1.000000D+00 E=-3.594182D+00 - MO Center= -4.5D-17, 1.4D-16, -1.2D-15, r^2= 2.4D-01 + MO Center= -6.9D-16, 6.7D-16, -8.1D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.161252 1 Sb pz 12 -0.690245 1 Sb pz - 9 -0.202618 1 Sb pz - + 15 1.145613 1 Sb pz 12 -0.680949 1 Sb pz + 9 -0.199890 1 Sb pz 14 0.170968 1 Sb py + 13 0.167967 1 Sb px + Vector 19 Occ=1.000000D+00 E=-1.238292D+00 - MO Center= -2.5D-15, -2.4D-16, -1.2D-15, r^2= 3.5D-01 + MO Center= -2.2D-16, 1.2D-16, 1.1D-15, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.826601 1 Sb dxz 24 -0.675824 1 Sb dxz - 32 0.205600 1 Sb dyz - + 30 1.804592 1 Sb dxz 24 -0.667681 1 Sb dxz + 29 0.174386 1 Sb dxy 28 -0.169949 1 Sb dxx + Vector 20 Occ=1.000000D+00 E=-1.238292D+00 - MO Center= -2.6D-17, 2.8D-16, 2.9D-16, r^2= 3.5D-01 + MO Center= -2.2D-16, -7.6D-16, 3.9D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.828807 1 Sb dyz 26 -0.676641 1 Sb dyz - 30 -0.205695 1 Sb dxz - + 29 1.787934 1 Sb dxy 23 -0.661518 1 Sb dxy + 32 0.320894 1 Sb dyz 30 -0.165952 1 Sb dxz + Vector 21 Occ=1.000000D+00 E=-1.238292D+00 - MO Center= 3.2D-16, 6.6D-17, -2.0D-19, r^2= 3.5D-01 + MO Center= 8.8D-17, -7.9D-16, 1.1D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.839606 1 Sb dxy 23 -0.680636 1 Sb dxy - + 31 1.012117 1 Sb dyy 28 -0.655911 1 Sb dxx + 32 -0.378955 1 Sb dyz 25 -0.374473 1 Sb dyy + 33 -0.356206 1 Sb dzz 30 -0.244164 1 Sb dxz + 22 0.242681 1 Sb dxx + Vector 22 Occ=1.000000D+00 E=-1.238292D+00 - MO Center= 8.8D-16, 2.1D-15, 5.9D-16, r^2= 3.5D-01 + MO Center= 6.1D-17, -8.1D-16, -5.0D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.057483 1 Sb dyy 28 -0.618094 1 Sb dxx - 33 -0.439390 1 Sb dzz 25 -0.391258 1 Sb dyy - 22 0.228689 1 Sb dxx 27 0.162570 1 Sb dzz - + 32 1.769494 1 Sb dyz 26 -0.654695 1 Sb dyz + 29 -0.348245 1 Sb dxy 31 0.203445 1 Sb dyy + Vector 23 Occ=1.000000D+00 E=-1.238292D+00 - MO Center= 5.7D-16, 6.0D-18, -5.8D-16, r^2= 3.5D-01 + MO Center= -9.9D-17, 2.9D-17, -6.7D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.966184 1 Sb dzz 28 -0.863570 1 Sb dxx - 27 -0.357478 1 Sb dzz 22 0.319512 1 Sb dxx - + 33 0.990358 1 Sb dzz 28 -0.807145 1 Sb dxx + 27 -0.366423 1 Sb dzz 22 0.298636 1 Sb dxx + 30 -0.194413 1 Sb dxz 31 -0.183213 1 Sb dyy + Vector 24 Occ=1.000000D+00 E=-3.492403D-01 - MO Center= 3.9D-15, -5.3D-15, -2.2D-16, r^2= 1.7D+00 + MO Center= -1.1D-14, 5.1D-14, 4.4D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.671081 1 Sb s 4 0.572787 1 Sb s 6 0.498753 1 Sb s 3 0.249499 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-8.714683D-02 - MO Center= -1.9D-15, 7.7D-15, -2.5D-15, r^2= 2.9D+00 + + Vector 25 Occ=0.000000D+00 E=-8.714680D-02 + MO Center= -9.6D-15, -5.1D-15, 2.6D-14, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.610262 1 Sb px 18 -0.523393 1 Sb pz - 13 -0.311708 1 Sb px 15 0.267337 1 Sb pz - 19 -0.228734 1 Sb px 17 -0.219799 1 Sb py - 21 0.196175 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-8.714683D-02 - MO Center= -4.9D-15, -2.2D-15, -4.4D-15, r^2= 2.9D+00 + 17 0.763822 1 Sb py 14 -0.390143 1 Sb py + 18 -0.304976 1 Sb pz 20 -0.286290 1 Sb py + 11 0.177080 1 Sb py 15 0.155775 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-8.714680D-02 + MO Center= -1.8D-14, 1.2D-14, -1.9D-14, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.803671 1 Sb py 14 -0.410497 1 Sb py - 20 -0.301227 1 Sb py 11 0.186318 1 Sb py - 18 -0.160135 1 Sb pz 16 0.152120 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-8.714683D-02 - MO Center= -2.8D-15, 2.1D-16, -1.2D-15, r^2= 2.9D+00 + 18 0.749624 1 Sb pz 15 -0.382890 1 Sb pz + 21 -0.280968 1 Sb pz 16 0.262208 1 Sb px + 17 0.252949 1 Sb py 12 0.173788 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-8.714680D-02 + MO Center= 2.2D-14, 2.3D-14, 4.0D-17, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.628560 1 Sb pz 16 0.546910 1 Sb px - 15 -0.321054 1 Sb pz 13 -0.279349 1 Sb px - 21 -0.235593 1 Sb pz 19 -0.204989 1 Sb px - + 16 0.779540 1 Sb px 13 -0.398171 1 Sb px + 19 -0.292181 1 Sb px 17 -0.217403 1 Sb py + 18 -0.199313 1 Sb pz 10 0.180723 1 Sb px + Vector 28 Occ=0.000000D+00 E= 1.504632D-01 - MO Center= 9.0D-14, 1.3D-13, 4.0D-14, r^2= 6.2D+00 + MO Center= -1.8D-13, 4.6D-13, 4.8D-13, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.998286 1 Sb s 5 -1.874565 1 Sb s @@ -1856,81 +1959,79 @@ set dft:direct F 39 -1.234266 1 Sb dzz 28 -0.516663 1 Sb dxx 31 -0.516663 1 Sb dyy 33 -0.516663 1 Sb dzz 4 -0.460295 1 Sb s 3 -0.348786 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.803554D-01 - MO Center= -1.8D-14, 3.9D-15, -2.2D-14, r^2= 7.3D+00 + + Vector 29 Occ=0.000000D+00 E= 1.803559D-01 + MO Center= 6.1D-14, -1.1D-13, 7.6D-14, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.893915 1 Sb px 16 0.828241 1 Sb px - 21 0.824680 1 Sb pz 18 0.764092 1 Sb pz - 20 -0.549204 1 Sb py 17 -0.508855 1 Sb py - 13 -0.284209 1 Sb px 15 -0.262196 1 Sb pz - 14 0.174612 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.803554D-01 - MO Center= 1.2D-14, -4.0D-15, -2.1D-14, r^2= 7.3D+00 + 20 0.964613 1 Sb py 17 0.893744 1 Sb py + 21 -0.734347 1 Sb pz 18 -0.680396 1 Sb pz + 19 -0.557730 1 Sb px 16 -0.516754 1 Sb px + 14 -0.306686 1 Sb py 15 0.233476 1 Sb pz + 13 0.177323 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.803559D-01 + MO Center= -2.4D-13, -3.4D-13, -2.6D-13, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.049018 1 Sb pz 18 0.971948 1 Sb pz - 19 -0.713546 1 Sb px 16 -0.661123 1 Sb px - 20 0.413788 1 Sb py 17 0.383388 1 Sb py - 15 -0.333522 1 Sb pz 13 0.226863 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.803554D-01 - MO Center= -8.3D-14, -1.5D-13, -6.1D-15, r^2= 7.3D+00 + 20 0.919460 1 Sb py 17 0.851908 1 Sb py + 21 0.704545 1 Sb pz 19 0.662583 1 Sb px + 18 0.652783 1 Sb pz 16 0.613904 1 Sb px + 14 -0.292330 1 Sb py 15 -0.224001 1 Sb pz + 13 -0.210660 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.803559D-01 + MO Center= 3.5D-13, -2.8D-14, -3.1D-13, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.143661 1 Sb py 17 1.059638 1 Sb py - 19 0.687440 1 Sb px 16 0.636935 1 Sb px - 14 -0.363612 1 Sb py 13 -0.218563 1 Sb px - 11 0.158331 1 Sb py - + 19 1.015248 1 Sb px 16 0.940659 1 Sb px + 21 -0.863225 1 Sb pz 18 -0.799805 1 Sb pz + 13 -0.322785 1 Sb px 15 0.274451 1 Sb pz + Vector 32 Occ=0.000000D+00 E= 3.135869D-01 - MO Center= 1.1D-14, 4.6D-15, 4.4D-15, r^2= 2.8D+00 + MO Center= 1.4D-14, 3.0D-15, -6.6D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.828298 1 Sb dxz 37 -0.805027 1 Sb dyy - 34 0.760509 1 Sb dxx 30 -0.265535 1 Sb dxz - 38 -0.262841 1 Sb dyz 31 0.258075 1 Sb dyy - 28 -0.243803 1 Sb dxx 35 0.224329 1 Sb dxy - + 39 0.949796 1 Sb dzz 34 -0.784682 1 Sb dxx + 35 -0.381074 1 Sb dxy 33 -0.304485 1 Sb dzz + 28 0.251553 1 Sb dxx 37 -0.165114 1 Sb dyy + 38 -0.161011 1 Sb dyz + Vector 33 Occ=0.000000D+00 E= 3.135869D-01 - MO Center= -1.2D-14, 1.0D-15, 5.3D-15, r^2= 2.8D+00 + MO Center= -1.6D-14, -2.6D-14, -5.0D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.573162 1 Sb dxy 36 -0.713597 1 Sb dxz - 29 -0.504323 1 Sb dxy 39 0.284148 1 Sb dzz - 30 0.228764 1 Sb dxz 37 -0.216017 1 Sb dyy - 23 0.170136 1 Sb dxy - + 37 1.024807 1 Sb dyy 34 -0.637959 1 Sb dxx + 39 -0.386847 1 Sb dzz 31 -0.328532 1 Sb dyy + 28 0.204516 1 Sb dxx 35 -0.155925 1 Sb dxy + Vector 34 Occ=0.000000D+00 E= 3.135869D-01 - MO Center= -1.7D-15, -5.1D-15, 7.3D-15, r^2= 2.8D+00 + MO Center= -4.5D-16, -4.0D-15, -1.7D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.681942 1 Sb dyz 36 0.632991 1 Sb dxz - 32 -0.539195 1 Sb dyz 30 -0.202924 1 Sb dxz - 26 0.181901 1 Sb dyz 35 0.163586 1 Sb dxy - + 36 1.655657 1 Sb dxz 38 0.615202 1 Sb dyz + 30 -0.530769 1 Sb dxz 35 0.321078 1 Sb dxy + 32 -0.197221 1 Sb dyz 24 0.179058 1 Sb dxz + Vector 35 Occ=0.000000D+00 E= 3.135869D-01 - MO Center= -3.6D-15, 2.2D-15, -8.5D-15, r^2= 2.8D+00 + MO Center= 7.5D-15, -2.3D-14, -7.8D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.283239 1 Sb dxz 35 0.700537 1 Sb dxy - 38 -0.591285 1 Sb dyz 34 -0.448350 1 Sb dxx - 37 0.431666 1 Sb dyy 30 -0.411380 1 Sb dxz - 29 -0.224577 1 Sb dxy 32 0.189554 1 Sb dyz - + 38 1.511686 1 Sb dyz 36 -0.708833 1 Sb dxz + 35 0.619145 1 Sb dxy 32 -0.484615 1 Sb dyz + 30 0.227237 1 Sb dxz 29 -0.198485 1 Sb dxy + 26 0.163488 1 Sb dyz 34 -0.163842 1 Sb dxx + Vector 36 Occ=0.000000D+00 E= 3.135869D-01 - MO Center= 2.5D-15, 2.5D-15, 8.9D-15, r^2= 2.8D+00 + MO Center= 1.5D-14, -1.9D-14, -3.8D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.002200 1 Sb dzz 34 -0.549272 1 Sb dxx - 35 -0.468679 1 Sb dxy 37 -0.452929 1 Sb dyy - 33 -0.321285 1 Sb dzz 28 0.176085 1 Sb dxx - 29 0.150249 1 Sb dxy - + 35 1.614427 1 Sb dxy 38 -0.749927 1 Sb dyz + 29 -0.517552 1 Sb dxy 32 0.240411 1 Sb dyz + 23 0.174599 1 Sb dxy 34 -0.162777 1 Sb dxx + Vector 37 Occ=0.000000D+00 E= 7.878991D-01 - MO Center= 9.9D-15, 1.5D-14, -8.7D-16, r^2= 4.1D+00 + MO Center= -2.3D-16, 2.1D-16, 2.3D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.778859 1 Sb s 34 -2.595258 1 Sb dxx @@ -1938,32372 +2039,7 @@ set dft:direct F 28 -0.988581 1 Sb dxx 31 -0.988581 1 Sb dyy 33 -0.988581 1 Sb dzz 5 0.685044 1 Sb s 4 -0.421999 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 9 8 7 10 - overlap 1.000 1.000 0.850 0.851 0.995 1.000 0.998 0.711 0.710 0.672 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 10 13 14 15 16 18 17 19 20 - overlap 0.835 0.710 0.882 0.969 1.000 0.996 0.993 0.992 0.975 0.976 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 27 26 25 28 30 31 - overlap 0.999 0.986 0.985 1.000 0.667 0.839 0.784 1.000 0.890 0.882 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 29 32 34 33 36 35 37 38 39 - overlap 0.850 0.811 0.740 0.764 0.873 0.705 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7512 (Exact = 3.7500) - - - Parallel integral file used 2 records with 0 large values - - - Task times cpu: 4.9s wall: 4.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Becke88 Exchange (AD Becke, Phys.Rev.A 38, 3098 (1988) doi:10.1103/PhysRevA.38.3098) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 6.7 - Time prior to 1st pass: 6.7 - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 11 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 5.564D+03 #integrals = 5.170D+04 #direct = 0.0% #cached =100.0% - - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.05 12048515 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6312.7019684063 -6.31D+03 1.56D-02 8.15D-01 9.5 - 8.34D-03 8.18D-01 - d= 0,ls=0.0,diis 2 -6312.7155168003 -1.35D-02 7.46D-03 3.02D-03 10.6 - 4.89D-03 1.47D-03 - d= 0,ls=0.0,diis 3 -6312.7169057880 -1.39D-03 2.66D-03 1.50D-03 11.7 - 1.79D-03 1.00D-03 - d= 0,ls=0.0,diis 4 -6312.7178416689 -9.36D-04 1.65D-04 2.64D-06 12.7 - 1.06D-04 1.23D-06 - d= 0,ls=0.0,diis 5 -6312.7178441670 -2.50D-06 7.69D-06 5.74D-09 13.8 - 5.56D-06 1.88D-09 - d= 0,ls=0.0,diis 6 -6312.7178441724 -5.42D-09 1.42D-07 2.06D-12 14.8 - 1.15D-07 1.89D-12 - - - Total DFT energy = -6312.717844172414 - One electron energy = -8691.095213832248 - Coulomb energy = 2541.952961236433 - Exchange-Corr. energy = -163.575591576599 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000091331 - - Total iterative time = 8.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.922465D+01 - MO Center= 5.4D-16, -1.7D-17, 2.3D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 -0.896135 1 Sb dzz 22 0.817162 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.029628D+00 - MO Center= -4.1D-16, 1.6D-15, 1.8D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.197829 1 Sb s 3 0.695386 1 Sb s - 2 -0.265664 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.621612D+00 - MO Center= -2.3D-16, 8.1D-16, -2.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.139324 1 Sb pz 12 -0.675986 1 Sb pz - 14 -0.219370 1 Sb py 9 -0.198118 1 Sb pz - 13 -0.151692 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.621612D+00 - MO Center= -7.9D-17, 7.3D-16, 1.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.160065 1 Sb px 10 -0.688292 1 Sb px - 7 -0.201724 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.621612D+00 - MO Center= -2.7D-16, -6.5D-16, -3.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.148322 1 Sb py 11 -0.681325 1 Sb py - 15 0.223868 1 Sb pz 8 -0.199683 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.262156D+00 - MO Center= 4.6D-16, -6.4D-18, 7.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.810178 1 Sb dxy 23 -0.668678 1 Sb dxy - 32 0.297501 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.262156D+00 - MO Center= 3.6D-16, -2.5D-16, -2.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.313959 1 Sb dxz 33 0.642103 1 Sb dzz - 32 -0.580363 1 Sb dyz 24 -0.485375 1 Sb dxz - 31 -0.429404 1 Sb dyy 27 -0.237192 1 Sb dzz - 26 0.214386 1 Sb dyz 28 -0.212699 1 Sb dxx - 25 0.158622 1 Sb dyy 29 0.153089 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.262156D+00 - MO Center= -1.6D-16, -1.6D-16, 1.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.030315 1 Sb dxz 33 -0.808012 1 Sb dzz - 31 0.584862 1 Sb dyy 32 -0.456962 1 Sb dyz - 24 -0.380597 1 Sb dxz 27 0.298479 1 Sb dzz - 28 0.223150 1 Sb dxx 25 -0.216048 1 Sb dyy - 26 0.168801 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.262156D+00 - MO Center= -2.1D-16, -5.1D-16, -7.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.641645 1 Sb dyz 30 0.759588 1 Sb dxz - 26 -0.606422 1 Sb dyz 24 -0.280591 1 Sb dxz - 29 -0.244157 1 Sb dxy - - Vector 23 Occ=1.000000D+00 E=-1.262156D+00 - MO Center= 7.3D-17, 3.1D-17, -2.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.008139 1 Sb dxx 31 -0.768186 1 Sb dyy - 22 -0.372406 1 Sb dxx 25 0.283767 1 Sb dyy - 33 -0.239953 1 Sb dzz 32 -0.203601 1 Sb dyz - - Vector 24 Occ=1.000000D+00 E=-4.356768D-01 - MO Center= -1.4D-14, 3.6D-14, -5.2D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.661248 1 Sb s 4 0.517541 1 Sb s - 6 0.429637 1 Sb s 3 0.237458 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.815865D-01 - MO Center= -4.9D-15, 1.3D-14, -3.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.776001 1 Sb px 13 -0.392669 1 Sb px - 18 -0.359516 1 Sb pz 19 -0.253278 1 Sb px - 15 0.181921 1 Sb pz 10 0.177879 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-1.815865D-01 - MO Center= 2.6D-15, -6.9D-15, 1.4D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.609266 1 Sb pz 17 -0.498388 1 Sb py - 16 0.351232 1 Sb px 15 -0.308298 1 Sb pz - 14 0.252192 1 Sb py 21 -0.198857 1 Sb pz - 13 -0.177729 1 Sb px 20 0.162668 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-1.815865D-01 - MO Center= -8.0D-15, -4.3D-15, -1.5D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.695010 1 Sb py 18 0.492445 1 Sb pz - 14 -0.351686 1 Sb py 15 -0.249185 1 Sb pz - 20 -0.226843 1 Sb py 21 -0.160728 1 Sb pz - 11 0.159314 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 8.280734D-02 - MO Center= -4.1D-14, 2.5D-13, -5.8D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.913139 1 Sb s 5 -1.915871 1 Sb s - 34 -1.195469 1 Sb dxx 37 -1.195469 1 Sb dyy - 39 -1.195469 1 Sb dzz 28 -0.474507 1 Sb dxx - 31 -0.474507 1 Sb dyy 33 -0.474507 1 Sb dzz - 4 -0.405990 1 Sb s 3 -0.345690 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.205212D-01 - MO Center= 5.5D-14, -2.3D-14, 6.1D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.053563 1 Sb pz 18 0.955686 1 Sb pz - 19 0.823773 1 Sb px 16 0.747244 1 Sb px - 15 -0.325577 1 Sb pz 13 -0.254566 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.205212D-01 - MO Center= -9.2D-14, -1.8D-13, 4.1D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.154756 1 Sb py 17 1.047478 1 Sb py - 19 0.587943 1 Sb px 16 0.533323 1 Sb px - 14 -0.356849 1 Sb py 21 -0.346573 1 Sb pz - 18 -0.314376 1 Sb pz 13 -0.181689 1 Sb px - 11 0.155023 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.205212D-01 - MO Center= 9.5D-14, -5.3D-14, -5.7D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.880325 1 Sb px 16 0.798542 1 Sb px - 21 -0.754416 1 Sb pz 18 -0.684330 1 Sb pz - 20 -0.674637 1 Sb py 17 -0.611963 1 Sb py - 13 -0.272043 1 Sb px 15 0.233133 1 Sb pz - 14 0.208480 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 2.089925D-01 - MO Center= 3.8D-15, -1.5D-14, 2.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.970006 1 Sb dyy 34 -0.797306 1 Sb dxx - 31 -0.319048 1 Sb dyy 28 0.262245 1 Sb dxx - 35 -0.192248 1 Sb dxy 39 -0.172699 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 2.089925D-01 - MO Center= 5.5D-15, -8.3D-15, 5.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.530299 1 Sb dxy 36 -0.920864 1 Sb dxz - 29 -0.503336 1 Sb dxy 30 0.302884 1 Sb dxz - 38 0.237057 1 Sb dyz 23 0.169932 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.089925D-01 - MO Center= 6.5D-16, 2.2D-17, 5.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.875051 1 Sb dxz 39 -0.839519 1 Sb dzz - 35 0.534438 1 Sb dxy 34 0.490324 1 Sb dxx - 37 0.349195 1 Sb dyy 30 -0.287816 1 Sb dxz - 33 0.276129 1 Sb dzz 38 0.274946 1 Sb dyz - 29 -0.175784 1 Sb dxy 28 -0.161274 1 Sb dxx - - Vector 35 Occ=0.000000D+00 E= 2.089925D-01 - MO Center= -1.3D-14, 1.4D-15, 7.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.476271 1 Sb dyz 36 0.695531 1 Sb dxz - 32 -0.485565 1 Sb dyz 39 0.427259 1 Sb dzz - 34 -0.293698 1 Sb dxx 30 -0.228769 1 Sb dxz - 26 0.163933 1 Sb dyz 35 0.157468 1 Sb dxy - - Vector 36 Occ=0.000000D+00 E= 2.089925D-01 - MO Center= 6.8D-15, -6.4D-15, 4.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.073829 1 Sb dxz 38 -0.974327 1 Sb dyz - 35 0.756330 1 Sb dxy 39 0.411491 1 Sb dzz - 30 -0.353197 1 Sb dxz 34 -0.346099 1 Sb dxx - 32 0.320469 1 Sb dyz 29 -0.248767 1 Sb dxy - - Vector 37 Occ=0.000000D+00 E= 7.141001D-01 - MO Center= 2.3D-15, -9.9D-16, -3.2D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.857423 1 Sb s 34 -2.617128 1 Sb dxx - 37 -2.617128 1 Sb dyy 39 -2.617128 1 Sb dzz - 28 -1.018724 1 Sb dxx 31 -1.018724 1 Sb dyy - 33 -1.018724 1 Sb dzz 5 0.703030 1 Sb s - 4 -0.457477 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.922248D+01 - MO Center= 2.4D-16, -8.4D-18, -1.4D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.919196 1 Sb dxx 27 -0.781530 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.024295D+00 - MO Center= -6.4D-16, 1.6D-15, 1.6D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.192252 1 Sb s 3 0.694993 1 Sb s - 2 -0.265691 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.615745D+00 - MO Center= -2.3D-16, 5.3D-16, -2.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.146582 1 Sb pz 12 -0.680077 1 Sb pz - 14 0.239454 1 Sb py 9 -0.199302 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.615745D+00 - MO Center= 3.3D-16, 7.9D-16, -1.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.168077 1 Sb px 10 -0.692827 1 Sb px - 7 -0.203038 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.615745D+00 - MO Center= -1.1D-16, -5.2D-16, 2.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.143534 1 Sb py 11 -0.678269 1 Sb py - 15 -0.238291 1 Sb pz 8 -0.198772 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.250415D+00 - MO Center= 6.3D-18, 6.3D-19, 4.8D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.830879 1 Sb dxz 24 -0.676057 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.250415D+00 - MO Center= -2.1D-18, -4.5D-16, -2.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.968865 1 Sb dyy 33 -0.862065 1 Sb dzz - 25 -0.357756 1 Sb dyy 27 0.318320 1 Sb dzz - - Vector 21 Occ=1.000000D+00 E=-1.250415D+00 - MO Center= 8.1D-17, 4.5D-18, 1.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.050778 1 Sb dxx 33 -0.613481 1 Sb dzz - 31 -0.437298 1 Sb dyy 22 -0.388003 1 Sb dxx - 27 0.226529 1 Sb dzz 25 0.161473 1 Sb dyy - 30 0.155878 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.250415D+00 - MO Center= 3.4D-17, -5.3D-16, 6.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.825249 1 Sb dyz 26 -0.673978 1 Sb dyz - 29 0.199495 1 Sb dxy - - Vector 23 Occ=1.000000D+00 E=-1.250415D+00 - MO Center= 7.4D-16, -2.1D-15, -2.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.823620 1 Sb dxy 23 -0.673376 1 Sb dxy - 32 -0.203453 1 Sb dyz - - Vector 24 Occ=1.000000D+00 E=-3.506518D-01 - MO Center= -1.1D-14, 2.6D-14, -4.1D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.658452 1 Sb s 4 0.574749 1 Sb s - 6 0.516534 1 Sb s 3 0.244665 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-9.099593D-02 - MO Center= 4.0D-15, -2.1D-15, 1.9D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.570742 1 Sb pz 17 -0.465247 1 Sb py - 16 0.345969 1 Sb px 15 -0.292941 1 Sb pz - 14 0.238794 1 Sb py 21 -0.234112 1 Sb pz - 20 0.190839 1 Sb py 13 -0.177573 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-9.099593D-02 - MO Center= -1.0D-14, 4.9D-15, -2.5D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.585351 1 Sb px 17 0.556346 1 Sb py - 13 -0.300439 1 Sb px 14 -0.285552 1 Sb py - 19 -0.240104 1 Sb px 20 -0.228207 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-9.099593D-02 - MO Center= 1.4D-14, 8.8D-15, -3.7D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.571323 1 Sb pz 16 -0.446728 1 Sb px - 17 0.368673 1 Sb py 15 -0.293239 1 Sb pz - 21 -0.234350 1 Sb pz 13 0.229289 1 Sb px - 14 -0.189226 1 Sb py 19 0.183243 1 Sb px - 20 -0.151226 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.403514D-01 - MO Center= -7.4D-14, 1.9D-13, -2.4D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.031188 1 Sb s 5 -1.871424 1 Sb s - 34 -1.250370 1 Sb dxx 37 -1.250370 1 Sb dyy - 39 -1.250370 1 Sb dzz 28 -0.525423 1 Sb dxx - 31 -0.525423 1 Sb dyy 33 -0.525423 1 Sb dzz - 4 -0.470007 1 Sb s 3 -0.348428 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.709330D-01 - MO Center= -2.7D-15, -9.6D-15, -3.4D-14, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.281149 1 Sb pz 18 1.204348 1 Sb pz - 15 -0.414369 1 Sb pz 20 0.354509 1 Sb py - 17 0.333257 1 Sb py 12 0.180099 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.709330D-01 - MO Center= -5.3D-14, -1.6D-13, 4.0D-14, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.223786 1 Sb py 17 1.150424 1 Sb py - 14 -0.395816 1 Sb py 19 0.394183 1 Sb px - 16 0.370553 1 Sb px 21 -0.337635 1 Sb pz - 18 -0.317395 1 Sb pz 11 0.172035 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.709330D-01 - MO Center= 1.2D-13, -3.5D-14, 3.6D-14, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.269503 1 Sb px 16 1.193401 1 Sb px - 13 -0.410603 1 Sb px 20 -0.379079 1 Sb py - 17 -0.356354 1 Sb py 10 0.178461 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.091365D-01 - MO Center= -2.6D-15, -6.5D-15, -2.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.161909 1 Sb dxy 38 -0.783034 1 Sb dyz - 37 0.604844 1 Sb dyy 34 -0.414354 1 Sb dxx - 36 -0.389550 1 Sb dxz 29 -0.370087 1 Sb dxy - 32 0.249409 1 Sb dyz 31 -0.192653 1 Sb dyy - 39 -0.190490 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 3.091365D-01 - MO Center= 1.9D-15, -1.7D-14, -5.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.352854 1 Sb dxy 37 -0.623113 1 Sb dyy - 34 0.449928 1 Sb dxx 29 -0.430906 1 Sb dxy - 38 0.364424 1 Sb dyz 36 0.241111 1 Sb dxz - 31 0.198472 1 Sb dyy 39 0.173185 1 Sb dzz - - Vector 34 Occ=0.000000D+00 E= 3.091365D-01 - MO Center= 7.0D-16, -7.6D-16, -1.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.720097 1 Sb dxz 30 -0.547879 1 Sb dxz - 37 0.297542 1 Sb dyy 34 -0.221259 1 Sb dxx - 24 0.184384 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 3.091365D-01 - MO Center= 8.9D-15, -1.5D-16, -7.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.058747 1 Sb dyz 39 -0.831381 1 Sb dzz - 37 0.468161 1 Sb dyy 34 0.363220 1 Sb dxx - 32 -0.337228 1 Sb dyz 33 0.264809 1 Sb dzz - 36 -0.185459 1 Sb dxz 35 0.150377 1 Sb dxy - - Vector 36 Occ=0.000000D+00 E= 3.091365D-01 - MO Center= 7.6D-15, -7.0D-15, -4.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.180183 1 Sb dyz 34 -0.729731 1 Sb dxx - 39 0.569406 1 Sb dzz 32 -0.375908 1 Sb dyz - 36 -0.244001 1 Sb dxz 28 0.232431 1 Sb dxx - 35 0.212863 1 Sb dxy 33 -0.181365 1 Sb dzz - 37 0.160325 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.827438D-01 - MO Center= -3.3D-16, 1.5D-15, -4.4D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.751331 1 Sb s 34 -2.588803 1 Sb dxx - 37 -2.588803 1 Sb dyy 39 -2.588803 1 Sb dzz - 28 -0.987654 1 Sb dxx 31 -0.987654 1 Sb dyy - 33 -0.987654 1 Sb dzz 5 0.698409 1 Sb s - 4 -0.423490 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 9 8 12 - overlap 1.000 1.000 0.830 0.920 0.833 1.000 0.895 0.864 0.776 0.960 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 11 13 14 15 16 17 18 23 19 - overlap 0.866 0.905 0.966 0.975 1.000 0.914 0.983 0.918 0.958 0.715 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 21 24 27 25 26 28 29 30 - overlap 0.740 0.849 0.914 1.000 0.730 0.999 0.730 1.000 0.734 0.987 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 33 32 35 36 35 37 38 39 - overlap 0.724 0.693 0.630 0.701 0.760 0.648 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7512 (Exact = 3.7500) - - - Parallel integral file used 2 records with 0 large values - - - Task times cpu: 9.9s wall: 10.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.19430000 Hartree-Fock Exchange - 1.00000000 B97 Exchange (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 16.7 - Time prior to 1st pass: 16.7 - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 11 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 5.564D+03 #integrals = 5.170D+04 #direct = 0.0% #cached =100.0% - - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.05 12048515 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6311.4191063492 -6.31D+03 1.34D-02 6.47D-01 19.5 - 6.48D-03 6.47D-01 - d= 0,ls=0.0,diis 2 -6311.4317450883 -1.26D-02 3.83D-03 1.69D-03 20.5 - 4.21D-03 9.08D-04 - d= 0,ls=0.0,diis 3 -6311.4325378210 -7.93D-04 1.31D-03 4.39D-04 21.6 - 1.05D-03 3.51D-04 - d= 0,ls=0.0,diis 4 -6311.4327762786 -2.38D-04 6.32D-05 2.43D-07 22.6 - 2.18D-05 1.13D-07 - d= 0,ls=0.0,diis 5 -6311.4327765325 -2.54D-07 4.27D-06 8.53D-09 23.7 - 1.48D-05 8.64D-09 - d= 0,ls=0.0,diis 6 -6311.4327765404 -7.94D-09 5.53D-07 2.16D-11 24.7 - 3.16D-07 1.04D-11 - - - Total DFT energy = -6311.432776540398 - One electron energy = -8691.287538889344 - Coulomb energy = 2542.157810836239 - Exchange-Corr. energy = -162.303048487292 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000086624 - - Total iterative time = 8.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.953088D+01 - MO Center= -8.9D-17, 1.2D-16, 5.4D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.953743 1 Sb dyy 27 -0.715805 1 Sb dzz - 22 -0.237938 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.232850D+00 - MO Center= -2.0D-17, 7.5D-16, 9.6D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.190294 1 Sb s 3 0.697209 1 Sb s - 2 -0.264214 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.783768D+00 - MO Center= -1.0D-17, -2.7D-16, 3.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.147527 1 Sb py 11 -0.679969 1 Sb py - 8 -0.199222 1 Sb py 13 0.177639 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.783768D+00 - MO Center= 1.4D-16, 1.4D-16, 7.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.155160 1 Sb px 10 -0.684492 1 Sb px - 7 -0.200547 1 Sb px 14 -0.168294 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.783768D+00 - MO Center= -9.6D-17, 2.8D-16, -1.0D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.158230 1 Sb pz 12 -0.686311 1 Sb pz - 9 -0.201080 1 Sb pz 14 0.156372 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.345369D+00 - MO Center= -8.2D-17, -4.8D-16, -3.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.829987 1 Sb dyz 26 -0.674640 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.345369D+00 - MO Center= 3.2D-16, 1.3D-16, -1.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.421302 1 Sb dxy 30 -1.162869 1 Sb dxz - 23 -0.523975 1 Sb dxy 24 0.428701 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.345369D+00 - MO Center= 1.5D-16, -2.0D-16, -1.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.414930 1 Sb dxz 29 1.161934 1 Sb dxy - 24 -0.521626 1 Sb dxz 23 -0.428357 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.345369D+00 - MO Center= -2.6D-16, 6.8D-17, -2.6D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.060255 1 Sb dxx 33 -0.531834 1 Sb dzz - 31 -0.528421 1 Sb dyy 22 -0.390872 1 Sb dxx - 27 0.196065 1 Sb dzz 25 0.194807 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.345369D+00 - MO Center= -4.5D-19, -3.1D-16, 6.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.919357 1 Sb dyy 33 -0.917465 1 Sb dzz - 25 -0.338929 1 Sb dyy 27 0.338231 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-4.836464D-01 - MO Center= 2.0D-15, 3.4D-15, 1.2D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.655329 1 Sb s 4 0.491371 1 Sb s - 6 0.427329 1 Sb s 3 0.233188 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.093089D-01 - MO Center= -6.8D-15, 3.0D-15, 6.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.859501 1 Sb px 13 -0.433723 1 Sb px - 19 -0.271102 1 Sb px 10 0.196127 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-2.093089D-01 - MO Center= 1.2D-15, 1.5D-15, 2.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.783127 1 Sb py 14 -0.395183 1 Sb py - 18 -0.359978 1 Sb pz 20 -0.247012 1 Sb py - 15 0.181653 1 Sb pz 11 0.178700 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-2.093089D-01 - MO Center= 2.3D-15, -4.7D-15, -1.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.790380 1 Sb pz 15 -0.398843 1 Sb pz - 17 0.354470 1 Sb py 21 -0.249300 1 Sb pz - 12 0.180355 1 Sb pz 14 -0.178874 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.097671D-01 - MO Center= 1.3D-13, 6.9D-14, 6.1D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.986916 1 Sb s 5 -1.913667 1 Sb s - 34 -1.229610 1 Sb dxx 37 -1.229610 1 Sb dyy - 39 -1.229610 1 Sb dzz 28 -0.484523 1 Sb dxx - 31 -0.484523 1 Sb dyy 33 -0.484523 1 Sb dzz - 4 -0.408757 1 Sb s 3 -0.346605 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.430714D-01 - MO Center= -1.4D-13, -5.2D-14, 1.5D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.305113 1 Sb px 16 1.177918 1 Sb px - 13 -0.400270 1 Sb px 20 0.314365 1 Sb py - 17 0.283727 1 Sb py 10 0.173546 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.430714D-01 - MO Center= 4.6D-14, -1.0D-14, -5.2D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.333485 1 Sb pz 18 1.203524 1 Sb pz - 15 -0.408971 1 Sb pz 12 0.177319 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.430714D-01 - MO Center= -1.1D-14, -3.4D-14, -1.4D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.297768 1 Sb py 17 1.171288 1 Sb py - 14 -0.398017 1 Sb py 19 -0.308501 1 Sb px - 16 -0.278434 1 Sb px 11 0.172570 1 Sb py - 21 0.154805 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.367860D-01 - MO Center= -2.6D-14, 3.7D-14, -6.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.445984 1 Sb dxy 36 -0.997780 1 Sb dxz - 29 -0.473296 1 Sb dxy 38 0.418383 1 Sb dyz - 30 0.326591 1 Sb dxz 23 0.159420 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.367860D-01 - MO Center= 1.1D-15, -7.8D-15, -5.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.744755 1 Sb dyz 32 -0.571089 1 Sb dyz - 35 -0.462017 1 Sb dxy 26 0.192359 1 Sb dyz - 29 0.151226 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.367860D-01 - MO Center= -2.1D-15, -3.8D-15, -5.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.504016 1 Sb dxz 35 0.978341 1 Sb dxy - 30 -0.492291 1 Sb dxz 29 -0.320228 1 Sb dxy - 38 0.205584 1 Sb dyz 24 0.165818 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.367860D-01 - MO Center= 1.8D-16, -1.7D-15, 2.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.941897 1 Sb dzz 37 0.858237 1 Sb dyy - 33 0.308299 1 Sb dzz 31 -0.280916 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 2.367860D-01 - MO Center= 7.0D-15, 8.5D-16, -2.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.039308 1 Sb dxx 37 -0.592106 1 Sb dyy - 39 -0.447202 1 Sb dzz 28 -0.340184 1 Sb dxx - 31 0.193807 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.561302D-01 - MO Center= 8.6D-16, 1.3D-15, 6.6D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.815309 1 Sb s 34 -2.613611 1 Sb dxx - 37 -2.613611 1 Sb dyy 39 -2.613611 1 Sb dzz - 28 -1.048164 1 Sb dxx 31 -1.048164 1 Sb dyy - 33 -1.048164 1 Sb dzz 5 0.763937 1 Sb s - 4 -0.511320 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.952853D+01 - MO Center= -4.5D-17, 8.1D-16, 1.7D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.984928 1 Sb dyy 22 -0.595596 1 Sb dxx - 27 -0.389332 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.226551D+00 - MO Center= 1.1D-16, 7.1D-16, 1.1D-15, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.181300 1 Sb s 3 0.696480 1 Sb s - 2 -0.264139 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.776526D+00 - MO Center= -1.0D-16, 2.8D-17, 1.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.168717 1 Sb px 10 -0.692361 1 Sb px - 7 -0.202844 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.776526D+00 - MO Center= 1.4D-16, -9.9D-16, 4.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.163470 1 Sb py 11 -0.689252 1 Sb py - 8 -0.201933 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.776526D+00 - MO Center= 1.5D-16, 1.3D-16, -8.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.162680 1 Sb pz 12 -0.688784 1 Sb pz - 9 -0.201796 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.333745D+00 - MO Center= -1.3D-16, -5.7D-16, -4.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.833752 1 Sb dyz 26 -0.675720 1 Sb dyz - 30 0.168479 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.333745D+00 - MO Center= -3.6D-17, 5.8D-18, 9.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.834801 1 Sb dxz 24 -0.676106 1 Sb dxz - 32 -0.172101 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.333745D+00 - MO Center= 3.2D-17, -1.9D-16, 6.7D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.840472 1 Sb dxy 23 -0.678196 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.333745D+00 - MO Center= 1.1D-16, -6.7D-17, 1.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.057709 1 Sb dxx 33 -0.632832 1 Sb dzz - 31 -0.424877 1 Sb dyy 22 -0.389756 1 Sb dxx - 27 0.233193 1 Sb dzz 25 0.156563 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.333745D+00 - MO Center= 9.8D-18, 1.4D-16, 1.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.976193 1 Sb dyy 33 -0.856116 1 Sb dzz - 25 -0.359718 1 Sb dyy 27 0.315471 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-3.636642D-01 - MO Center= 4.8D-15, 7.4D-15, 1.5D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.632314 1 Sb s 6 0.581385 1 Sb s - 4 0.557122 1 Sb s 3 0.238526 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-6.041852D-02 - MO Center= -2.6D-15, -8.2D-15, 3.5D-15, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.685699 1 Sb px 19 -0.426221 1 Sb px - 13 -0.368653 1 Sb px 10 0.167389 1 Sb px - 17 0.151274 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-6.041852D-02 - MO Center= 3.6D-15, 5.0D-15, 4.7D-15, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.671797 1 Sb pz 21 -0.417580 1 Sb pz - 15 -0.361180 1 Sb pz 17 0.181073 1 Sb py - 12 0.163995 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-6.041852D-02 - MO Center= -2.0D-15, 2.3D-15, 8.9D-15, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.668760 1 Sb py 20 -0.415692 1 Sb py - 14 -0.359546 1 Sb py 18 -0.204339 1 Sb pz - 11 0.163253 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.462031D-01 - MO Center= 6.4D-13, 1.6D-14, 9.9D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.181443 1 Sb s 5 -1.863817 1 Sb s - 34 -1.321456 1 Sb dxx 37 -1.321456 1 Sb dyy - 39 -1.321456 1 Sb dzz 28 -0.549832 1 Sb dxx - 31 -0.549832 1 Sb dyy 33 -0.549832 1 Sb dzz - 4 -0.484340 1 Sb s 3 -0.351177 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.874381D-01 - MO Center= -1.6D-15, -2.1D-14, -1.1D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.278004 1 Sb pz 21 1.264402 1 Sb pz - 15 -0.450689 1 Sb pz 17 0.295314 1 Sb py - 20 0.292171 1 Sb py 12 0.196218 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.874381D-01 - MO Center= -7.5D-15, -6.0D-14, 1.4D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.270596 1 Sb py 20 1.257072 1 Sb py - 14 -0.448076 1 Sb py 18 -0.293993 1 Sb pz - 21 -0.290864 1 Sb pz 11 0.195080 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.874381D-01 - MO Center= -6.2D-13, 6.7D-14, -1.4D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.304160 1 Sb px 19 1.290279 1 Sb px - 13 -0.459912 1 Sb px 10 0.200233 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.479619D-01 - MO Center= -3.8D-16, -6.1D-15, -8.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.796534 1 Sb dyz 32 -0.565148 1 Sb dyz - 26 0.189599 1 Sb dyz 35 0.160835 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 3.479619D-01 - MO Center= -2.7D-15, -1.8D-16, -4.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.803712 1 Sb dxz 30 -0.567406 1 Sb dxz - 24 0.190357 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 3.479619D-01 - MO Center= 1.0D-14, 2.4D-15, -9.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.799117 1 Sb dxy 29 -0.565960 1 Sb dxy - 23 0.189872 1 Sb dxy 38 -0.161342 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.479619D-01 - MO Center= -6.1D-15, -3.7D-15, -9.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.000029 1 Sb dxx 37 -0.756287 1 Sb dyy - 28 -0.314586 1 Sb dxx 39 -0.243743 1 Sb dzz - 31 0.237910 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 3.479619D-01 - MO Center= -6.2D-16, -2.0D-15, -1.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.014010 1 Sb dzz 37 -0.718092 1 Sb dyy - 33 -0.318984 1 Sb dzz 34 -0.295918 1 Sb dxx - 31 0.225895 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 8.210811D-01 - MO Center= -6.2D-15, 5.0D-16, 3.4D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.634766 1 Sb s 34 -2.568411 1 Sb dxx - 37 -2.568411 1 Sb dyy 39 -2.568411 1 Sb dzz - 28 -1.016103 1 Sb dxx 31 -1.016103 1 Sb dyy - 33 -1.016103 1 Sb dzz 5 0.789918 1 Sb s - 4 -0.484720 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 8 9 7 10 - overlap 1.000 1.000 0.737 0.653 0.741 1.000 0.789 0.635 0.835 0.853 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 13 14 15 17 16 18 19 21 - overlap 0.840 0.978 0.914 0.919 1.000 0.966 0.995 0.971 0.999 0.797 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 25 27 26 28 31 29 - overlap 0.797 0.993 0.994 1.000 0.982 0.982 0.973 1.000 0.934 0.936 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 34 32 33 36 35 37 38 39 - overlap 0.879 0.778 0.936 0.842 0.978 0.978 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7517 (Exact = 3.7500) - - - Parallel integral file used 2 records with 0 large values - - - Task times cpu: 9.9s wall: 9.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-1 Exchange (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 26.5 - Time prior to 1st pass: 26.5 - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 11 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 5.564D+03 #integrals = 5.170D+04 #direct = 0.0% #cached =100.0% - - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.05 12048515 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6311.3728545250 -6.31D+03 1.30D-02 5.68D-01 29.3 - 6.19D-03 5.68D-01 - d= 0,ls=0.0,diis 2 -6311.3849661540 -1.21D-02 3.53D-03 1.50D-03 30.4 - 3.98D-03 8.01D-04 - d= 0,ls=0.0,diis 3 -6311.3856775621 -7.11D-04 1.21D-03 3.74D-04 31.5 - 9.49D-04 3.01D-04 - d= 0,ls=0.0,diis 4 -6311.3858804477 -2.03D-04 5.97D-05 2.16D-07 32.5 - 3.13D-05 9.46D-08 - d= 0,ls=0.0,diis 5 -6311.3858806748 -2.27D-07 4.27D-06 8.70D-09 33.6 - 1.59D-05 9.53D-09 - d= 0,ls=0.0,diis 6 -6311.3858806834 -8.57D-09 5.76D-07 2.45D-11 34.6 - 3.39D-07 1.10D-11 - - - Total DFT energy = -6311.385880683364 - One electron energy = -8691.154657898591 - Coulomb energy = 2542.022141123025 - Exchange-Corr. energy = -162.253363907799 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000087779 - - Total iterative time = 8.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.954643D+01 - MO Center= -1.8D-16, 3.0D-16, 9.4D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.988403 1 Sb dyy 22 -0.530658 1 Sb dxx - 27 -0.457745 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.247634D+00 - MO Center= 1.4D-16, 1.1D-15, -5.5D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.188828 1 Sb s 3 0.697224 1 Sb s - 2 -0.264067 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.795011D+00 - MO Center= 5.1D-16, -6.8D-16, -5.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.157808 1 Sb py 11 -0.686039 1 Sb py - 8 -0.201000 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.795011D+00 - MO Center= 3.0D-16, 2.7D-16, -5.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.132034 1 Sb pz 12 -0.670767 1 Sb pz - 13 0.273318 1 Sb px 9 -0.196525 1 Sb pz - 10 -0.161950 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.795011D+00 - MO Center= -3.6D-17, 8.1D-16, -3.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.133848 1 Sb px 10 -0.671842 1 Sb px - 15 -0.261031 1 Sb pz 7 -0.196840 1 Sb px - 12 0.154669 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.350320D+00 - MO Center= 2.5D-17, -2.9D-16, 2.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.831595 1 Sb dyz 26 -0.675272 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.350320D+00 - MO Center= 1.4D-16, -2.7D-18, 9.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.827113 1 Sb dxz 24 -0.673619 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.350320D+00 - MO Center= -1.4D-16, -6.1D-16, -1.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.806683 1 Sb dxy 23 -0.666087 1 Sb dxy - 31 0.164809 1 Sb dyy - - Vector 22 Occ=1.000000D+00 E=-1.350320D+00 - MO Center= -2.6D-16, 5.0D-17, 7.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.002813 1 Sb dzz 28 -0.789355 1 Sb dxx - 27 -0.369716 1 Sb dzz 22 0.291019 1 Sb dxx - 31 -0.213458 1 Sb dyy 29 0.154001 1 Sb dxy - - Vector 23 Occ=1.000000D+00 E=-1.350320D+00 - MO Center= -7.5D-17, -7.5D-16, 3.8D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.024830 1 Sb dyy 28 -0.707143 1 Sb dxx - 25 -0.377834 1 Sb dyy 33 -0.317687 1 Sb dzz - 29 -0.262138 1 Sb dxy 22 0.260709 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.870466D-01 - MO Center= -3.0D-15, 9.7D-15, -5.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.654634 1 Sb s 4 0.487905 1 Sb s - 6 0.431380 1 Sb s 3 0.232623 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.112113D-01 - MO Center= -2.9D-15, -1.1D-15, -4.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.824687 1 Sb py 14 -0.416521 1 Sb py - 20 -0.262351 1 Sb py 18 0.259632 1 Sb pz - 11 0.188358 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-2.112113D-01 - MO Center= 7.1D-15, 2.2D-14, 2.5D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.856328 1 Sb px 13 -0.432502 1 Sb px - 19 -0.272416 1 Sb px 10 0.195585 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-2.112113D-01 - MO Center= 1.9D-17, 3.0D-15, 8.0D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.821696 1 Sb pz 15 -0.415011 1 Sb pz - 21 -0.261399 1 Sb pz 17 -0.249429 1 Sb py - 12 0.187675 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.108613D-01 - MO Center= -3.1D-14, -1.3D-13, 1.0D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.999478 1 Sb s 5 -1.912973 1 Sb s - 34 -1.235439 1 Sb dxx 37 -1.235439 1 Sb dyy - 39 -1.235439 1 Sb dzz 28 -0.486444 1 Sb dxx - 31 -0.486444 1 Sb dyy 33 -0.486444 1 Sb dzz - 4 -0.409636 1 Sb s 3 -0.346750 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.442558D-01 - MO Center= 1.4D-14, 9.6D-14, -1.1D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -0.969011 1 Sb pz 20 0.897159 1 Sb py - 18 -0.875667 1 Sb pz 17 0.810736 1 Sb py - 15 0.297757 1 Sb pz 14 -0.275678 1 Sb py - 19 0.241781 1 Sb px 16 0.218490 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.442558D-01 - MO Center= -1.2D-14, 1.1D-14, 8.4D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.975025 1 Sb px 16 0.881101 1 Sb px - 20 -0.785671 1 Sb py 17 -0.709987 1 Sb py - 21 -0.484132 1 Sb pz 18 -0.437496 1 Sb pz - 13 -0.299605 1 Sb px 14 0.241420 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.442558D-01 - MO Center= -2.3D-14, -3.0D-14, 9.1D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.890620 1 Sb px 16 0.804827 1 Sb px - 21 0.793075 1 Sb pz 18 0.716679 1 Sb pz - 20 0.616573 1 Sb py 17 0.557179 1 Sb py - 13 -0.273669 1 Sb px 15 -0.243696 1 Sb pz - 14 -0.189460 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 2.395941D-01 - MO Center= 1.5D-16, -1.6D-15, 7.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.786357 1 Sb dyz 32 -0.584977 1 Sb dyz - 36 0.245778 1 Sb dxz 26 0.197052 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.395941D-01 - MO Center= -5.8D-17, -3.0D-16, 2.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.767210 1 Sb dxz 30 -0.578707 1 Sb dxz - 35 -0.295054 1 Sb dxy 38 -0.226645 1 Sb dyz - 24 0.194940 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.395941D-01 - MO Center= 5.3D-14, 1.9D-14, -8.6D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.778882 1 Sb dxy 29 -0.582529 1 Sb dxy - 36 0.279316 1 Sb dxz 23 0.196228 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.395941D-01 - MO Center= -3.5D-15, 3.3D-15, 2.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.983211 1 Sb dyy 34 -0.792166 1 Sb dxx - 31 -0.321971 1 Sb dyy 28 0.259410 1 Sb dxx - 39 -0.191045 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 2.395941D-01 - MO Center= -1.6D-15, -2.5D-15, -1.4D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.025014 1 Sb dzz 34 -0.677957 1 Sb dxx - 37 -0.347057 1 Sb dyy 33 -0.335661 1 Sb dzz - 28 0.222010 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.596639D-01 - MO Center= -2.4D-16, 1.7D-15, -6.9D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.806548 1 Sb s 34 -2.612291 1 Sb dxx - 37 -2.612291 1 Sb dyy 39 -2.612291 1 Sb dzz - 28 -1.051203 1 Sb dxx 31 -1.051203 1 Sb dyy - 33 -1.051203 1 Sb dzz 5 0.772012 1 Sb s - 4 -0.517419 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.954409D+01 - MO Center= 2.1D-17, 2.2D-16, 9.0D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.968885 1 Sb dxx 25 -0.644697 1 Sb dyy - 27 -0.324187 1 Sb dzz 24 0.152365 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-5.241163D+00 - MO Center= 1.3D-16, 1.2D-15, -7.8D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.179775 1 Sb s 3 0.696479 1 Sb s - 2 -0.263986 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.787570D+00 - MO Center= -1.3D-16, -5.9D-16, -3.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.149288 1 Sb py 11 -0.680836 1 Sb py - 8 -0.199467 1 Sb py 15 -0.178454 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.787570D+00 - MO Center= 2.3D-16, 4.3D-16, -1.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.145145 1 Sb pz 12 -0.678382 1 Sb pz - 9 -0.198748 1 Sb pz 14 0.195677 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.787570D+00 - MO Center= -1.9D-16, 2.6D-16, -4.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.153511 1 Sb px 10 -0.683338 1 Sb px - 7 -0.200200 1 Sb px 15 0.169009 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.338723D+00 - MO Center= 1.7D-17, 4.3D-16, -4.0D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.840377 1 Sb dyz 26 -0.678201 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.338723D+00 - MO Center= 1.5D-16, -3.0D-17, -1.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.830983 1 Sb dxz 24 -0.674739 1 Sb dxz - 29 0.176544 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.338723D+00 - MO Center= 1.2D-16, 1.5D-16, 6.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.029107 1 Sb dzz 31 -0.551027 1 Sb dyy - 28 -0.478080 1 Sb dxx 29 -0.464466 1 Sb dxy - 27 -0.379238 1 Sb dzz 25 0.203060 1 Sb dyy - 22 0.176178 1 Sb dxx 23 0.171161 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.338723D+00 - MO Center= 2.2D-16, -3.1D-16, -3.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.708088 1 Sb dxy 23 -0.629451 1 Sb dxy - 28 -0.372818 1 Sb dxx 33 0.270552 1 Sb dzz - 30 -0.187329 1 Sb dxz - - Vector 23 Occ=1.000000D+00 E=-1.338723D+00 - MO Center= 3.6D-16, 4.2D-17, 1.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 -0.904324 1 Sb dyy 28 0.873960 1 Sb dxx - 29 0.483874 1 Sb dxy 25 0.333254 1 Sb dyy - 22 -0.322065 1 Sb dxx 23 -0.178313 1 Sb dxy - - Vector 24 Occ=1.000000D+00 E=-3.662447D-01 - MO Center= 4.2D-15, 1.4D-14, -9.9D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.630538 1 Sb s 6 0.583058 1 Sb s - 4 0.553498 1 Sb s 3 0.237792 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-5.967553D-02 - MO Center= 1.1D-14, -4.8D-15, 4.5D-15, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.646538 1 Sb py 20 -0.410111 1 Sb py - 14 -0.348680 1 Sb py 16 0.269160 1 Sb px - 19 -0.170733 1 Sb px 11 0.158359 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-5.967553D-02 - MO Center= 1.0D-14, 1.5D-14, -8.1D-15, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.639198 1 Sb px 19 -0.405455 1 Sb px - 13 -0.344721 1 Sb px 17 -0.249862 1 Sb py - 20 0.158492 1 Sb py 10 0.156561 1 Sb px - 18 -0.155051 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-5.967553D-02 - MO Center= -5.4D-17, 1.1D-14, 3.1D-15, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.682948 1 Sb pz 21 -0.433206 1 Sb pz - 15 -0.368316 1 Sb pz 12 0.167277 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.467210D-01 - MO Center= -1.9D-13, -3.9D-14, 1.1D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.183946 1 Sb s 5 -1.865790 1 Sb s - 34 -1.322723 1 Sb dxx 37 -1.322723 1 Sb dyy - 39 -1.322723 1 Sb dzz 28 -0.548568 1 Sb dxx - 31 -0.548568 1 Sb dyy 33 -0.548568 1 Sb dzz - 4 -0.481869 1 Sb s 3 -0.351219 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.889363D-01 - MO Center= 2.6D-15, -4.0D-14, -4.2D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.941512 1 Sb pz 21 0.928022 1 Sb pz - 17 0.916348 1 Sb py 20 0.903219 1 Sb py - 15 -0.332526 1 Sb pz 14 -0.323638 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.889363D-01 - MO Center= 7.7D-14, 1.2D-13, -1.2D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.861794 1 Sb py 20 0.849446 1 Sb py - 18 -0.809842 1 Sb pz 21 -0.798238 1 Sb pz - 16 0.574328 1 Sb px 19 0.566099 1 Sb px - 14 -0.304371 1 Sb py 15 0.286022 1 Sb pz - 13 -0.202843 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.889363D-01 - MO Center= 1.1D-13, -3.8D-14, 4.3D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.181645 1 Sb px 19 1.164715 1 Sb px - 18 0.431390 1 Sb pz 21 0.425209 1 Sb pz - 13 -0.417336 1 Sb px 17 -0.382104 1 Sb py - 20 -0.376629 1 Sb py 10 0.181730 1 Sb px - 15 -0.152359 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.489592D-01 - MO Center= -3.3D-15, -1.2D-14, 1.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.554630 1 Sb dxy 38 -0.918040 1 Sb dyz - 29 -0.489327 1 Sb dxy 32 0.288957 1 Sb dyz - 23 0.164176 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 3.489592D-01 - MO Center= -5.1D-16, 4.0D-16, 5.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.766094 1 Sb dxz 30 -0.555886 1 Sb dxz - 38 0.351124 1 Sb dyz 24 0.186508 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 3.489592D-01 - MO Center= 1.5D-15, -2.6D-14, -2.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.515513 1 Sb dyz 35 0.908570 1 Sb dxy - 32 -0.477015 1 Sb dyz 36 -0.374947 1 Sb dxz - 29 -0.285977 1 Sb dxy 26 0.160045 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.489592D-01 - MO Center= -2.1D-14, 3.8D-15, 1.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.995453 1 Sb dxx 37 -0.767025 1 Sb dyy - 28 -0.313323 1 Sb dxx 31 0.241425 1 Sb dyy - 39 -0.228428 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 3.489592D-01 - MO Center= -3.9D-15, -8.1D-15, 8.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.017567 1 Sb dzz 37 -0.706608 1 Sb dyy - 33 -0.320284 1 Sb dzz 34 -0.310959 1 Sb dxx - 31 0.222408 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 8.229791D-01 - MO Center= 1.6D-15, 1.5D-15, -1.7D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.634425 1 Sb s 34 -2.569301 1 Sb dxx - 37 -2.569301 1 Sb dyy 39 -2.569301 1 Sb dzz - 28 -1.020925 1 Sb dxx 31 -1.020925 1 Sb dyy - 33 -1.020925 1 Sb dzz 5 0.796576 1 Sb s - 4 -0.492836 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 8 9 7 10 - overlap 1.000 1.000 0.909 0.838 0.748 1.000 0.979 0.887 0.896 0.672 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 10 14 13 15 16 17 18 19 20 - overlap 0.706 0.704 0.720 0.722 1.000 0.943 0.900 0.912 0.991 0.976 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 21 23 24 25 26 27 28 30 31 - overlap 0.900 0.881 0.955 1.000 0.923 0.905 0.938 1.000 0.953 0.699 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 29 34 33 32 35 36 37 38 39 - overlap 0.713 0.829 0.919 0.891 0.919 0.919 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7516 (Exact = 3.7500) - - - Parallel integral file used 2 records with 0 large values - - - Task times cpu: 9.9s wall: 9.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 MPW91 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem.A 109, 5656 (2005) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 36.4 - Time prior to 1st pass: 36.4 - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 11 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 5.564D+03 #integrals = 5.170D+04 #direct = 0.0% #cached =100.0% - - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.05 12048515 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6312.7634261215 -6.31D+03 1.56D-02 8.14D-01 39.2 - 8.09D-03 8.17D-01 - d= 0,ls=0.0,diis 2 -6312.7768008790 -1.34D-02 7.74D-03 3.10D-03 40.3 - 5.50D-03 1.51D-03 - d= 0,ls=0.0,diis 3 -6312.7781663050 -1.37D-03 2.84D-03 1.65D-03 41.3 - 2.13D-03 1.08D-03 - d= 0,ls=0.0,diis 4 -6312.7792342334 -1.07D-03 1.77D-04 2.88D-06 42.4 - 1.44D-04 1.36D-06 - d= 0,ls=0.0,diis 5 -6312.7792371195 -2.89D-06 9.35D-06 8.90D-09 43.5 - 7.40D-06 2.98D-09 - d= 0,ls=0.0,diis 6 -6312.7792371279 -8.42D-09 5.79D-08 3.39D-13 44.5 - 9.31D-08 9.43D-13 - - - Total DFT energy = -6312.779237127896 - One electron energy = -8691.055616084355 - Coulomb energy = 2541.912418225500 - Exchange-Corr. energy = -163.636039269040 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000091962 - - Total iterative time = 8.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.922632D+01 - MO Center= 3.0D-16, -3.0D-18, 2.0D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 -0.865326 1 Sb dzz 22 0.852562 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.030390D+00 - MO Center= -9.3D-16, 1.2D-15, -6.4D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.198176 1 Sb s 3 0.695332 1 Sb s - 2 -0.265694 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.622452D+00 - MO Center= -5.4D-16, -5.9D-16, -1.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.149592 1 Sb py 11 -0.682089 1 Sb py - 13 0.216368 1 Sb px 8 -0.199906 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.622452D+00 - MO Center= -4.5D-16, 4.4D-16, 6.9D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.169775 1 Sb pz 12 -0.694064 1 Sb pz - 9 -0.203415 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.622452D+00 - MO Center= 3.9D-16, 2.1D-16, 1.4D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.149932 1 Sb px 10 -0.682291 1 Sb px - 14 -0.216394 1 Sb py 7 -0.199965 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.263115D+00 - MO Center= 1.8D-16, -3.7D-17, 3.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.830073 1 Sb dxz 24 -0.676033 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.263115D+00 - MO Center= 2.6D-16, -5.3D-16, 3.7D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.764619 1 Sb dxy 23 -0.651854 1 Sb dxy - 32 0.417960 1 Sb dyz 26 -0.154395 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.263115D+00 - MO Center= -8.8D-16, -7.7D-16, 5.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.896695 1 Sb dyy 32 -0.811198 1 Sb dyz - 33 -0.616159 1 Sb dzz 29 0.431519 1 Sb dxy - 25 -0.331241 1 Sb dyy 26 0.299658 1 Sb dyz - 28 -0.280536 1 Sb dxx 27 0.227610 1 Sb dzz - 23 -0.159404 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.263115D+00 - MO Center= -1.4D-16, 1.8D-15, 1.3D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.584447 1 Sb dyz 26 -0.585298 1 Sb dyz - 31 0.469540 1 Sb dyy 33 -0.417876 1 Sb dzz - 29 -0.240822 1 Sb dxy 25 -0.173449 1 Sb dyy - 27 0.154364 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.263115D+00 - MO Center= 5.6D-16, -1.6D-16, -5.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.019349 1 Sb dxx 33 -0.747431 1 Sb dzz - 22 -0.376550 1 Sb dxx 27 0.276102 1 Sb dzz - 31 -0.271918 1 Sb dyy 32 -0.163007 1 Sb dyz - - Vector 24 Occ=1.000000D+00 E=-4.363650D-01 - MO Center= -1.8D-14, 1.7D-14, -1.6D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.662636 1 Sb s 4 0.517899 1 Sb s - 6 0.429069 1 Sb s 3 0.237688 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.820745D-01 - MO Center= -1.0D-14, 1.2D-14, -8.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.854682 1 Sb px 13 -0.432640 1 Sb px - 19 -0.280207 1 Sb px 10 0.195995 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-1.820745D-01 - MO Center= -5.7D-15, -1.8D-15, -1.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.724912 1 Sb py 18 0.455342 1 Sb pz - 14 -0.366950 1 Sb py 20 -0.237662 1 Sb py - 15 -0.230494 1 Sb pz 11 0.166237 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-1.820745D-01 - MO Center= -5.5D-15, 2.2D-15, 4.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.725190 1 Sb pz 17 -0.461724 1 Sb py - 15 -0.367091 1 Sb pz 21 -0.237753 1 Sb pz - 14 0.233724 1 Sb py 12 0.166300 1 Sb pz - 20 0.151376 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 8.230905D-02 - MO Center= -2.8D-13, -8.2D-13, 1.7D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.916980 1 Sb s 5 -1.914255 1 Sb s - 34 -1.197149 1 Sb dxx 37 -1.197149 1 Sb dyy - 39 -1.197149 1 Sb dzz 28 -0.476033 1 Sb dxx - 31 -0.476033 1 Sb dyy 33 -0.476033 1 Sb dzz - 4 -0.407665 1 Sb s 3 -0.345655 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.177687D-01 - MO Center= -1.9D-14, -2.3D-15, -8.8D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.300161 1 Sb pz 18 1.180158 1 Sb pz - 15 -0.402159 1 Sb pz 19 0.328554 1 Sb px - 16 0.298229 1 Sb px 12 0.174716 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.177687D-01 - MO Center= 5.3D-13, 6.7D-13, -1.2D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.068064 1 Sb py 17 0.969484 1 Sb py - 19 0.782694 1 Sb px 16 0.710453 1 Sb px - 14 -0.330368 1 Sb py 13 -0.242099 1 Sb px - 21 -0.212919 1 Sb pz 18 -0.193267 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.177687D-01 - MO Center= -2.0D-13, 1.6D-13, 3.4D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.038339 1 Sb px 16 0.942502 1 Sb px - 20 -0.810929 1 Sb py 17 -0.736081 1 Sb py - 13 -0.321173 1 Sb px 14 0.250832 1 Sb py - 21 -0.250903 1 Sb pz 18 -0.227745 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.088468D-01 - MO Center= -1.4D-15, 1.3D-16, -4.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.585387 1 Sb dxz 38 0.844376 1 Sb dyz - 30 -0.521429 1 Sb dxz 32 -0.277713 1 Sb dyz - 24 0.176041 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 2.088468D-01 - MO Center= -8.9D-15, -1.6D-14, 6.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.681789 1 Sb dxy 29 -0.553135 1 Sb dxy - 36 -0.295730 1 Sb dxz 38 0.286082 1 Sb dyz - 37 0.281170 1 Sb dyy 39 -0.221744 1 Sb dzz - 23 0.186746 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.088468D-01 - MO Center= 3.8D-15, -4.2D-15, -3.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.496589 1 Sb dyz 36 -0.803659 1 Sb dxz - 32 -0.492223 1 Sb dyz 35 -0.312469 1 Sb dxy - 34 0.286639 1 Sb dxx 30 0.264321 1 Sb dxz - 37 -0.232007 1 Sb dyy 26 0.166181 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.088468D-01 - MO Center= -1.5D-14, -4.7D-15, 1.5D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.927703 1 Sb dyy 39 -0.755706 1 Sb dzz - 35 -0.559450 1 Sb dxy 31 -0.305118 1 Sb dyy - 33 0.248549 1 Sb dzz 29 0.184001 1 Sb dxy - 34 -0.171996 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.088468D-01 - MO Center= 4.4D-14, 5.9D-15, 1.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.983251 1 Sb dxx 39 -0.677374 1 Sb dzz - 38 -0.455793 1 Sb dyz 28 -0.323388 1 Sb dxx - 37 -0.305877 1 Sb dyy 33 0.222786 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.130579D-01 - MO Center= -3.5D-15, -2.1D-14, 2.9D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.854816 1 Sb s 34 -2.616574 1 Sb dxx - 37 -2.616574 1 Sb dyy 39 -2.616574 1 Sb dzz - 28 -1.018598 1 Sb dxx 31 -1.018598 1 Sb dyy - 33 -1.018598 1 Sb dzz 5 0.703796 1 Sb s - 4 -0.457697 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.922414D+01 - MO Center= -6.2D-16, -9.1D-18, -8.7D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.976732 1 Sb dxx 27 -0.584740 1 Sb dzz - 25 -0.391992 1 Sb dyy 24 0.206005 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-5.025007D+00 - MO Center= -7.4D-16, 8.8D-16, -5.2D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.192769 1 Sb s 3 0.694959 1 Sb s - 2 -0.265725 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.616517D+00 - MO Center= -4.5D-17, 1.9D-16, -1.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.168613 1 Sb py 11 -0.693155 1 Sb py - 8 -0.203134 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.616517D+00 - MO Center= -2.7D-16, 2.8D-16, -2.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.168658 1 Sb pz 12 -0.693182 1 Sb pz - 9 -0.203142 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.616517D+00 - MO Center= 4.0D-16, 1.8D-16, -1.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.166642 1 Sb px 10 -0.691986 1 Sb px - 7 -0.202791 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.251281D+00 - MO Center= 2.7D-16, 9.7D-18, -1.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.839925 1 Sb dxz 24 -0.679403 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.251281D+00 - MO Center= 6.4D-17, 4.8D-17, 1.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.824280 1 Sb dxy 23 -0.673626 1 Sb dxy - 32 0.247591 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.251281D+00 - MO Center= -3.4D-17, -2.1D-16, 3.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.823089 1 Sb dyz 26 -0.673186 1 Sb dyz - 29 -0.248099 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.251281D+00 - MO Center= 7.1D-17, -5.5D-16, 1.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.036710 1 Sb dyy 33 -0.721205 1 Sb dzz - 25 -0.382811 1 Sb dyy 28 -0.315505 1 Sb dxx - 27 0.266309 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.251281D+00 - MO Center= 1.9D-16, -2.0D-17, 4.1D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.015395 1 Sb dxx 33 -0.781176 1 Sb dzz - 22 -0.374941 1 Sb dxx 27 0.288454 1 Sb dzz - 31 -0.234219 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-3.519615D-01 - MO Center= -1.7D-14, 2.0D-14, 2.3D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.652828 1 Sb s 4 0.571472 1 Sb s - 6 0.543725 1 Sb s 3 0.243285 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-9.378138D-02 - MO Center= -5.5D-15, -7.5D-15, 7.5D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.787358 1 Sb py 14 -0.407413 1 Sb py - 20 -0.351547 1 Sb py 11 0.184689 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-9.378138D-02 - MO Center= 2.0D-14, -1.0D-14, -3.8D-14, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.582623 1 Sb px 18 -0.536150 1 Sb pz - 13 -0.301474 1 Sb px 15 0.277427 1 Sb pz - 19 -0.260135 1 Sb px 21 0.239385 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-9.378138D-02 - MO Center= 3.0D-14, -6.9D-15, 1.4D-14, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.585106 1 Sb pz 16 0.530078 1 Sb px - 15 -0.302759 1 Sb pz 13 -0.274285 1 Sb px - 21 -0.261243 1 Sb pz 19 -0.236674 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.279801D-01 - MO Center= -1.5D-13, -4.8D-15, 4.3D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.096234 1 Sb s 5 -1.861524 1 Sb s - 34 -1.281012 1 Sb dxx 37 -1.281012 1 Sb dyy - 39 -1.281012 1 Sb dzz 28 -0.541798 1 Sb dxx - 31 -0.541798 1 Sb dyy 33 -0.541798 1 Sb dzz - 4 -0.486207 1 Sb s 3 -0.349798 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.613542D-01 - MO Center= 1.2D-13, -2.1D-14, -5.9D-14, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.137706 1 Sb px 16 1.084662 1 Sb px - 21 -0.643099 1 Sb pz 18 -0.613115 1 Sb pz - 13 -0.375043 1 Sb px 15 0.211997 1 Sb pz - 20 -0.211642 1 Sb py 17 -0.201774 1 Sb py - 10 0.163113 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.613542D-01 - MO Center= 4.1D-14, 9.3D-16, 4.1D-14, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.097160 1 Sb pz 18 1.046007 1 Sb pz - 19 0.676428 1 Sb px 16 0.644890 1 Sb px - 15 -0.361677 1 Sb pz 20 0.302371 1 Sb py - 17 0.288273 1 Sb py 13 -0.222984 1 Sb px - 12 0.157300 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.613542D-01 - MO Center= -8.0D-15, 1.7D-14, -7.0D-15, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.271426 1 Sb py 17 1.212147 1 Sb py - 14 -0.419124 1 Sb py 21 -0.367977 1 Sb pz - 18 -0.350821 1 Sb pz 11 0.182284 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.078353D-01 - MO Center= 7.5D-16, 1.7D-15, -5.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.547065 1 Sb dyz 36 0.768412 1 Sb dxz - 32 -0.492809 1 Sb dyz 35 0.333793 1 Sb dxy - 30 -0.244773 1 Sb dxz 34 0.226341 1 Sb dxx - 39 -0.171417 1 Sb dzz 26 0.165854 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 3.078353D-01 - MO Center= 1.6D-15, -4.5D-15, 4.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.927154 1 Sb dyy 39 -0.630342 1 Sb dzz - 35 0.527353 1 Sb dxy 36 -0.519295 1 Sb dxz - 31 -0.295339 1 Sb dyy 34 -0.296811 1 Sb dxx - 33 0.200792 1 Sb dzz 29 -0.167985 1 Sb dxy - 30 0.165419 1 Sb dxz 38 0.157143 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 3.078353D-01 - MO Center= 1.5D-14, -1.2D-14, -2.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.684865 1 Sb dxy 29 -0.536704 1 Sb dxy - 39 0.306679 1 Sb dzz 37 -0.279519 1 Sb dyy - 38 -0.267041 1 Sb dyz 23 0.180627 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.078353D-01 - MO Center= 4.7D-15, 2.9D-15, 1.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.961323 1 Sb dxx 39 -0.736211 1 Sb dzz - 38 -0.443824 1 Sb dyz 28 -0.306224 1 Sb dxx - 33 0.234516 1 Sb dzz 37 -0.225113 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 3.078353D-01 - MO Center= -5.3D-14, 2.3D-14, -1.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.544716 1 Sb dxz 38 -0.759046 1 Sb dyz - 30 -0.492060 1 Sb dxz 37 0.309965 1 Sb dyy - 32 0.241790 1 Sb dyz 24 0.165602 1 Sb dxz - 39 -0.157296 1 Sb dzz 34 -0.152669 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.767434D-01 - MO Center= 8.1D-16, 2.8D-16, 4.4D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.697274 1 Sb s 34 -2.576550 1 Sb dxx - 37 -2.576550 1 Sb dyy 39 -2.576550 1 Sb dzz - 28 -0.986911 1 Sb dxx 31 -0.986911 1 Sb dyy - 33 -0.986911 1 Sb dzz 5 0.722664 1 Sb s - 4 -0.428015 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 9 7 7 10 - overlap 1.000 1.000 0.624 0.801 0.815 1.000 0.798 0.627 0.768 0.719 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 13 14 15 16 17 18 19 20 - overlap 0.909 0.667 0.873 0.897 1.000 0.968 0.997 0.967 0.995 0.978 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 21 23 24 26 25 27 28 30 31 - overlap 0.850 0.863 0.996 1.000 0.794 0.805 0.601 1.000 0.930 0.820 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 29 32 34 36 33 35 37 38 39 - overlap 0.852 0.804 0.764 0.805 0.780 0.991 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7512 (Exact = 3.7500) - - - Parallel integral file used 2 records with 0 large values - - - Task times cpu: 9.9s wall: 9.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 46.4 - Time prior to 1st pass: 46.4 - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 11 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 5.564D+03 #integrals = 5.170D+04 #direct = 0.0% #cached =100.0% - - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.05 12048515 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6314.6981181206 -6.31D+03 1.88D-02 1.01D+00 49.1 - 1.04D-02 1.01D+00 - d= 0,ls=0.0,diis 2 -6314.7135955752 -1.55D-02 8.73D-03 5.32D-03 50.2 - 8.39D-03 3.26D-03 - d= 0,ls=0.0,diis 3 -6314.7156489133 -2.05D-03 3.32D-03 2.37D-03 51.2 - 3.14D-03 1.74D-03 - d= 0,ls=0.0,diis 4 -6314.7170921887 -1.44D-03 1.16D-04 9.67D-07 52.2 - 6.37D-05 6.05D-07 - d= 0,ls=0.0,diis 5 -6314.7170931642 -9.76D-07 9.69D-06 1.49D-08 53.3 - 1.45D-05 7.57D-09 - d= 0,ls=0.0,diis 6 -6314.7170931767 -1.25D-08 2.61D-07 5.55D-12 54.3 - 3.91D-07 2.63D-12 - - - Total DFT energy = -6314.717093176678 - One electron energy = -8692.730204968339 - Coulomb energy = 2543.645494465091 - Exchange-Corr. energy = -165.632382673430 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000077251 - - Total iterative time = 7.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.933472D+01 - MO Center= 1.3D-16, 6.3D-17, -1.6D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.650184 1 Sb dxz 25 -0.264435 1 Sb dyy - 27 0.183559 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.063921D+00 - MO Center= 2.7D-16, 2.9D-16, -1.5D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.205837 1 Sb s 3 0.694361 1 Sb s - 2 -0.265767 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.653571D+00 - MO Center= -6.9D-18, 3.5D-16, 4.9D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.145183 1 Sb pz 12 -0.678099 1 Sb pz - 14 0.246722 1 Sb py 9 -0.198562 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.653571D+00 - MO Center= 8.4D-17, -2.4D-16, -9.2D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.145344 1 Sb py 11 -0.678195 1 Sb py - 15 -0.246342 1 Sb pz 8 -0.198590 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.653571D+00 - MO Center= 2.4D-17, 2.8D-16, 1.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.171291 1 Sb px 10 -0.693559 1 Sb px - 7 -0.203089 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.287153D+00 - MO Center= 9.8D-18, -2.1D-16, 2.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.836738 1 Sb dyz 26 -0.676051 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.287153D+00 - MO Center= 1.1D-16, -2.8D-16, -2.3D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.835204 1 Sb dxy 23 -0.675486 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.287153D+00 - MO Center= -7.6D-17, 1.1D-16, -1.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.503151 1 Sb dxz 24 -0.553267 1 Sb dxz - 31 -0.537368 1 Sb dyy 28 0.518037 1 Sb dxx - 25 0.197790 1 Sb dyy 22 -0.190675 1 Sb dxx - - Vector 22 Occ=1.000000D+00 E=-1.287153D+00 - MO Center= -1.6D-16, 1.8D-16, 9.6D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.052518 1 Sb dxz 31 0.761742 1 Sb dyy - 28 -0.742800 1 Sb dxx 24 -0.387402 1 Sb dxz - 25 -0.280375 1 Sb dyy 22 0.273403 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.287153D+00 - MO Center= -6.5D-18, -1.9D-16, -3.1D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.060390 1 Sb dzz 28 -0.553607 1 Sb dxx - 31 -0.506783 1 Sb dyy 27 -0.390299 1 Sb dzz - 22 0.203767 1 Sb dxx 25 0.186532 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-4.393382D-01 - MO Center= 1.8D-15, 9.3D-15, -1.8D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.664015 1 Sb s 4 0.521806 1 Sb s - 6 0.369094 1 Sb s 3 0.237149 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.854186D-01 - MO Center= 1.2D-14, 6.0D-15, -6.8D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.860216 1 Sb pz 15 -0.429661 1 Sb pz - 21 -0.252199 1 Sb pz 16 0.196064 1 Sb px - 12 0.193930 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-1.854186D-01 - MO Center= 1.1D-15, -5.4D-15, 2.4D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.871614 1 Sb py 14 -0.435354 1 Sb py - 20 -0.255540 1 Sb py 11 0.196499 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-1.854186D-01 - MO Center= -2.4D-15, 1.4D-15, 3.8D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.849530 1 Sb px 13 -0.424324 1 Sb px - 19 -0.249066 1 Sb px 18 -0.195216 1 Sb pz - 10 0.191521 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 9.456814D-02 - MO Center= 7.3D-15, 1.0D-13, -3.1D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.909257 1 Sb s 5 -1.907307 1 Sb s - 34 -1.193647 1 Sb dxx 37 -1.193647 1 Sb dyy - 39 -1.193647 1 Sb dzz 28 -0.481053 1 Sb dxx - 31 -0.481053 1 Sb dyy 33 -0.481053 1 Sb dzz - 4 -0.416727 1 Sb s 3 -0.345019 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.225090D-01 - MO Center= -7.8D-16, -1.7D-14, 3.1D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.343722 1 Sb pz 18 1.200087 1 Sb pz - 15 -0.404616 1 Sb pz 12 0.175123 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.225090D-01 - MO Center= -1.4D-15, -8.0D-14, -2.9D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.343703 1 Sb py 17 1.200070 1 Sb py - 14 -0.404610 1 Sb py 11 0.175121 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.225090D-01 - MO Center= -5.7D-15, 2.3D-15, 1.1D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.345812 1 Sb px 16 1.201954 1 Sb px - 13 -0.405246 1 Sb px 10 0.175396 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.013240D-01 - MO Center= -1.2D-15, -1.3D-14, -1.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.755216 1 Sb dyz 32 -0.569228 1 Sb dyz - 35 -0.368720 1 Sb dxy 26 0.191327 1 Sb dyz - 36 0.179591 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 2.013240D-01 - MO Center= -1.5D-15, -2.9D-15, -4.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.557536 1 Sb dxz 35 0.902077 1 Sb dxy - 30 -0.505119 1 Sb dxz 29 -0.292549 1 Sb dxy - 24 0.169779 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.013240D-01 - MO Center= -1.4D-14, 7.6D-15, 4.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.512166 1 Sb dxy 36 -0.869617 1 Sb dxz - 29 -0.490406 1 Sb dxy 38 0.395545 1 Sb dyz - 30 0.282023 1 Sb dxz 23 0.164834 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.013240D-01 - MO Center= 6.3D-15, -5.5D-15, 1.6D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.892010 1 Sb dxx 37 -0.896146 1 Sb dyy - 28 -0.289285 1 Sb dxx 31 0.290626 1 Sb dyy - 35 -0.158450 1 Sb dxy 38 -0.152672 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 2.013240D-01 - MO Center= -3.1D-15, -3.0D-15, 6.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.037455 1 Sb dzz 34 -0.528528 1 Sb dxx - 37 -0.508927 1 Sb dyy 33 -0.336454 1 Sb dzz - 36 0.177653 1 Sb dxz 28 0.171405 1 Sb dxx - 31 0.165048 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.122845D-01 - MO Center= 6.2D-16, -2.6D-16, 3.7D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.862785 1 Sb s 34 -2.615327 1 Sb dxx - 37 -2.615327 1 Sb dyy 39 -2.615327 1 Sb dzz - 28 -1.009261 1 Sb dxx 31 -1.009261 1 Sb dyy - 33 -1.009261 1 Sb dzz 5 0.695363 1 Sb s - 4 -0.438232 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.933251D+01 - MO Center= -7.8D-17, -1.5D-16, 1.2D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.967582 1 Sb dzz 22 -0.622851 1 Sb dxx - 25 -0.344730 1 Sb dyy 26 -0.253143 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-5.060260D+00 - MO Center= 3.1D-16, 5.5D-16, 2.8D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.195100 1 Sb s 3 0.693515 1 Sb s - 2 -0.265675 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.649707D+00 - MO Center= 2.2D-16, -8.6D-17, 1.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.163368 1 Sb pz 12 -0.688617 1 Sb pz - 9 -0.201625 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.649707D+00 - MO Center= 1.1D-16, -4.4D-16, 3.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.141392 1 Sb py 11 -0.675609 1 Sb py - 13 -0.226474 1 Sb px 8 -0.197816 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.649707D+00 - MO Center= -1.4D-16, 1.8D-16, 5.9D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.149759 1 Sb px 10 -0.680562 1 Sb px - 14 0.231429 1 Sb py 7 -0.199266 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.276610D+00 - MO Center= -5.2D-18, -3.1D-17, -3.2D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.842485 1 Sb dyz 26 -0.677831 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.276610D+00 - MO Center= -7.0D-17, 1.7D-17, -8.8D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.833421 1 Sb dxz 24 -0.674497 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.276610D+00 - MO Center= -9.4D-16, -1.6D-15, -1.4D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.722385 1 Sb dxy 23 -0.633647 1 Sb dxy - 31 0.381199 1 Sb dyy 28 -0.194043 1 Sb dxx - 33 -0.187155 1 Sb dzz - - Vector 22 Occ=1.000000D+00 E=-1.276610D+00 - MO Center= -3.1D-16, 4.5D-16, -1.6D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.989039 1 Sb dyy 29 -0.663009 1 Sb dxy - 33 -0.547534 1 Sb dzz 28 -0.441505 1 Sb dxx - 25 -0.363857 1 Sb dyy 23 0.243914 1 Sb dxy - 27 0.201432 1 Sb dzz 22 0.162425 1 Sb dxx - 30 0.151799 1 Sb dxz - - Vector 23 Occ=1.000000D+00 E=-1.276610D+00 - MO Center= -2.8D-17, -3.2D-18, 3.9D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.946891 1 Sb dxx 33 -0.894874 1 Sb dzz - 22 -0.348351 1 Sb dxx 27 0.329215 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-3.276188D-01 - MO Center= -1.3D-15, 9.7D-15, 2.3D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.616988 1 Sb s 5 0.612184 1 Sb s - 4 0.606139 1 Sb s 3 0.240842 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-7.449584D-02 - MO Center= -6.5D-16, 2.8D-15, -3.6D-15, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.718654 1 Sb pz 21 -0.413802 1 Sb pz - 15 -0.380096 1 Sb pz 12 0.172125 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-7.449584D-02 - MO Center= 4.0D-15, -2.1D-15, 4.1D-16, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.720631 1 Sb py 20 -0.414941 1 Sb py - 14 -0.381142 1 Sb py 11 0.172599 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-7.449584D-02 - MO Center= -4.0D-16, 7.4D-15, -1.5D-15, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.726853 1 Sb px 19 -0.418523 1 Sb px - 13 -0.384432 1 Sb px 10 0.174089 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.265987D-01 - MO Center= 4.5D-13, 1.4D-13, -2.8D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.144177 1 Sb s 5 -1.853247 1 Sb s - 34 -1.306524 1 Sb dxx 37 -1.306524 1 Sb dyy - 39 -1.306524 1 Sb dzz 28 -0.562064 1 Sb dxx - 31 -0.562064 1 Sb dyy 33 -0.562064 1 Sb dzz - 4 -0.516637 1 Sb s 3 -0.353419 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.655697D-01 - MO Center= -3.7D-15, -3.9D-14, -2.0D-14, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.162576 1 Sb py 20 1.166368 1 Sb py - 18 0.568001 1 Sb pz 21 0.569853 1 Sb pz - 14 -0.406026 1 Sb py 15 -0.198372 1 Sb pz - 11 0.176368 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.655697D-01 - MO Center= 4.4D-14, -9.6D-14, 1.9D-13, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.130948 1 Sb pz 21 1.134636 1 Sb pz - 17 -0.582353 1 Sb py 20 -0.584252 1 Sb py - 15 -0.394980 1 Sb pz 16 0.269395 1 Sb px - 19 0.270274 1 Sb px 14 0.203385 1 Sb py - 12 0.171570 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.655697D-01 - MO Center= -4.8D-13, -5.4D-15, 1.1D-13, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.265557 1 Sb px 19 1.269684 1 Sb px - 13 -0.441992 1 Sb px 18 -0.298470 1 Sb pz - 21 -0.299443 1 Sb pz 10 0.191990 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.289769D-01 - MO Center= 2.4D-15, -4.5D-15, 1.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.470236 1 Sb dyz 36 -0.983123 1 Sb dxz - 32 -0.456832 1 Sb dyz 35 -0.340793 1 Sb dxy - 30 0.305476 1 Sb dxz 26 0.152895 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 3.289769D-01 - MO Center= -2.1D-16, -2.2D-16, -3.2D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.464839 1 Sb dxz 38 1.022533 1 Sb dyz - 30 -0.455155 1 Sb dxz 32 -0.317722 1 Sb dyz - 35 0.234325 1 Sb dxy 24 0.152333 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 3.289769D-01 - MO Center= 2.2D-16, -3.4D-15, -4.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.920159 1 Sb dxx 37 -0.857635 1 Sb dyy - 28 -0.285912 1 Sb dxx 31 0.266485 1 Sb dyy - 35 0.241556 1 Sb dxy 38 -0.158456 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.289769D-01 - MO Center= -4.0D-15, -2.8D-15, -5.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.633624 1 Sb dxy 29 -0.507600 1 Sb dxy - 36 -0.364650 1 Sb dxz 39 -0.347982 1 Sb dzz - 37 0.304404 1 Sb dyy 38 0.173501 1 Sb dyz - 23 0.169886 1 Sb dxy - - Vector 36 Occ=0.000000D+00 E= 3.289769D-01 - MO Center= 2.0D-15, -2.2D-15, 4.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.980912 1 Sb dzz 35 0.604135 1 Sb dxy - 37 -0.499888 1 Sb dyy 34 -0.481023 1 Sb dxx - 33 -0.304789 1 Sb dzz 29 -0.187717 1 Sb dxy - 31 0.155326 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.936332D-01 - MO Center= -1.8D-15, -4.0D-16, 8.2D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.641364 1 Sb s 34 -2.559404 1 Sb dxx - 37 -2.559404 1 Sb dyy 39 -2.559404 1 Sb dzz - 28 -0.965846 1 Sb dxx 31 -0.965846 1 Sb dyy - 33 -0.965846 1 Sb dzz 5 0.721596 1 Sb s - 4 -0.398956 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 8 9 7 11 - overlap 1.000 1.000 0.997 0.811 0.808 1.000 0.751 0.943 0.801 0.978 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 13 14 12 15 16 17 18 19 21 - overlap 0.911 0.935 0.932 0.900 1.000 0.995 0.974 0.978 0.995 0.943 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 25 26 27 28 30 29 - overlap 0.867 0.704 0.852 0.999 0.936 0.969 0.941 0.999 0.885 0.911 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 32 33 35 34 36 37 38 39 - overlap 0.964 0.779 0.772 0.838 0.966 0.926 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7525 (Exact = 3.7500) - - - Parallel integral file used 2 records with 0 large values - - - Task times cpu: 9.8s wall: 9.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PW91 Exchange (JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, C. Fiolhais, Phys.Rev. B 46, 6671 (1992) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 56.1 - Time prior to 1st pass: 56.1 - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 11 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 5.564D+03 #integrals = 5.170D+04 #direct = 0.0% #cached =100.0% - - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.05 12048515 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6312.6543540683 -6.31D+03 1.56D-02 8.35D-01 59.0 - 7.99D-03 8.38D-01 - d= 0,ls=0.0,diis 2 -6312.6674936857 -1.31D-02 8.03D-03 3.17D-03 60.0 - 5.80D-03 1.56D-03 - d= 0,ls=0.0,diis 3 -6312.6688206883 -1.33D-03 3.03D-03 1.81D-03 61.1 - 2.27D-03 1.16D-03 - d= 0,ls=0.0,diis 4 -6312.6700285267 -1.21D-03 1.90D-04 3.12D-06 62.1 - 1.35D-04 1.51D-06 - d= 0,ls=0.0,diis 5 -6312.6700317349 -3.21D-06 9.99D-06 1.08D-08 63.2 - 1.10D-05 4.06D-09 - d= 0,ls=0.0,diis 6 -6312.6700317454 -1.05D-08 1.10D-07 7.65D-13 64.2 - 9.73D-08 8.77D-13 - - - Total DFT energy = -6312.670031745442 - One electron energy = -8690.988937724385 - Coulomb energy = 2541.843728455151 - Exchange-Corr. energy = -163.524822476208 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000092933 - - Total iterative time = 8.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.922717D+01 - MO Center= -1.2D-17, 6.4D-19, -6.5D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.947948 1 Sb dzz 25 -0.722300 1 Sb dyy - 22 -0.225648 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.031183D+00 - MO Center= -2.0D-16, -8.0D-18, 2.7D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.198171 1 Sb s 3 0.695426 1 Sb s - 2 -0.265694 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.623358D+00 - MO Center= -6.3D-17, 2.2D-16, 1.5D-18, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.014631 1 Sb py 11 -0.602031 1 Sb py - 15 -0.502381 1 Sb pz 12 0.298087 1 Sb pz - 13 0.295430 1 Sb px 8 -0.176446 1 Sb py - 10 -0.175294 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.623358D+00 - MO Center= -4.5D-16, 7.1D-17, -1.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.096564 1 Sb px 10 -0.650646 1 Sb px - 15 0.387955 1 Sb pz 12 -0.230193 1 Sb pz - 7 -0.190695 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.623358D+00 - MO Center= -2.4D-16, -3.2D-16, 4.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.982978 1 Sb pz 12 -0.583250 1 Sb pz - 14 0.568759 1 Sb py 11 -0.337473 1 Sb py - 13 -0.281796 1 Sb px 9 -0.170942 1 Sb pz - 10 0.167204 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.264149D+00 - MO Center= -2.0D-16, 2.4D-17, -6.5D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.949544 1 Sb dxx 31 -0.865605 1 Sb dyy - 22 -0.350775 1 Sb dxx 25 0.319766 1 Sb dyy - 32 0.210426 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.264149D+00 - MO Center= 3.1D-16, -1.1D-15, 6.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.822061 1 Sb dyz 26 -0.673094 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.264149D+00 - MO Center= -1.2D-17, -8.1D-16, -8.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.823213 1 Sb dxy 23 -0.673520 1 Sb dxy - 30 0.192735 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.264149D+00 - MO Center= 6.4D-16, 9.0D-17, -8.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.819571 1 Sb dxz 24 -0.672174 1 Sb dxz - 29 -0.188176 1 Sb dxy - - Vector 23 Occ=1.000000D+00 E=-1.264149D+00 - MO Center= -7.4D-17, 2.8D-16, -5.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.053376 1 Sb dzz 31 -0.602606 1 Sb dyy - 28 -0.450770 1 Sb dxx 27 -0.389131 1 Sb dzz - 25 0.222611 1 Sb dyy 22 0.166520 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.370340D-01 - MO Center= -1.3D-14, 4.6D-16, 2.3D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.664314 1 Sb s 4 0.517815 1 Sb s - 6 0.428827 1 Sb s 3 0.237959 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.825506D-01 - MO Center= -6.0D-15, -5.8D-16, 1.9D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.716651 1 Sb py 18 0.473441 1 Sb pz - 14 -0.362970 1 Sb py 15 -0.239789 1 Sb pz - 20 -0.236562 1 Sb py 11 0.164447 1 Sb py - 21 -0.156280 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-1.825506D-01 - MO Center= -4.5D-15, -6.5D-15, 1.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.685704 1 Sb pz 17 -0.464923 1 Sb py - 15 -0.347296 1 Sb pz 14 0.235474 1 Sb py - 16 -0.229731 1 Sb px 21 -0.226346 1 Sb pz - 12 0.157345 1 Sb pz 20 0.153468 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-1.825506D-01 - MO Center= 6.6D-14, 1.4D-14, 2.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.827622 1 Sb px 13 -0.419175 1 Sb px - 19 -0.273192 1 Sb px 18 0.211620 1 Sb pz - 10 0.189911 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 8.142107D-02 - MO Center= -2.4D-13, 2.9D-13, 1.8D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.927891 1 Sb s 5 -1.911101 1 Sb s - 34 -1.202068 1 Sb dxx 37 -1.202068 1 Sb dyy - 39 -1.202068 1 Sb dzz 28 -0.479574 1 Sb dxx - 31 -0.479574 1 Sb dyy 33 -0.479574 1 Sb dzz - 4 -0.411384 1 Sb s 3 -0.345751 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.144979D-01 - MO Center= 5.1D-14, -1.4D-13, -2.8D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.200677 1 Sb pz 18 1.090966 1 Sb pz - 20 0.527826 1 Sb py 17 0.479596 1 Sb py - 15 -0.371920 1 Sb pz 19 -0.278636 1 Sb px - 16 -0.253176 1 Sb px 14 -0.163499 1 Sb py - 12 0.161594 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.144979D-01 - MO Center= 1.9D-13, -1.2D-14, 4.0D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.300796 1 Sb px 16 1.181937 1 Sb px - 13 -0.402933 1 Sb px 21 0.322014 1 Sb pz - 18 0.292590 1 Sb pz 10 0.175068 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.144979D-01 - MO Center= -2.9D-14, -1.5D-13, 5.0D-15, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.231732 1 Sb py 17 1.119183 1 Sb py - 21 -0.502539 1 Sb pz 18 -0.456619 1 Sb pz - 14 -0.381540 1 Sb py 19 0.167793 1 Sb px - 11 0.165773 1 Sb py 15 0.155666 1 Sb pz - 16 0.152461 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.087823D-01 - MO Center= -7.6D-15, -1.9D-14, 2.7D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.287736 1 Sb dyz 36 1.012867 1 Sb dxz - 32 -0.423504 1 Sb dyz 34 0.410554 1 Sb dxx - 30 -0.333106 1 Sb dxz 35 0.262043 1 Sb dxy - 39 -0.231449 1 Sb dzz 37 -0.179105 1 Sb dyy - - Vector 33 Occ=0.000000D+00 E= 2.087823D-01 - MO Center= -1.9D-14, 5.5D-15, 4.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.868628 1 Sb dxx 38 -0.800782 1 Sb dyz - 37 -0.723799 1 Sb dyy 28 -0.285670 1 Sb dxx - 32 0.263357 1 Sb dyz 31 0.238039 1 Sb dyy - - Vector 34 Occ=0.000000D+00 E= 2.087823D-01 - MO Center= 3.2D-15, 4.2D-15, -1.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.385839 1 Sb dxz 38 -0.971683 1 Sb dyz - 30 -0.455767 1 Sb dxz 35 0.363132 1 Sb dxy - 32 0.319562 1 Sb dyz 37 0.284554 1 Sb dyy - 34 -0.216001 1 Sb dxx 24 0.153877 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.087823D-01 - MO Center= 1.4D-14, 8.2D-15, -5.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.738326 1 Sb dxy 29 -0.571691 1 Sb dxy - 36 -0.407789 1 Sb dxz 23 0.193015 1 Sb dxy - - Vector 36 Occ=0.000000D+00 E= 2.087823D-01 - MO Center= -7.1D-15, 6.9D-15, 9.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.993970 1 Sb dzz 37 -0.670315 1 Sb dyy - 36 0.382808 1 Sb dxz 33 -0.326891 1 Sb dzz - 34 -0.323655 1 Sb dxx 31 0.220449 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.113412D-01 - MO Center= 1.1D-15, -2.2D-15, -2.2D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.847350 1 Sb s 34 -2.615081 1 Sb dxx - 37 -2.615081 1 Sb dyy 39 -2.615081 1 Sb dzz - 28 -1.019034 1 Sb dxx 31 -1.019034 1 Sb dyy - 33 -1.019034 1 Sb dzz 5 0.707575 1 Sb s - 4 -0.459393 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.922499D+01 - MO Center= 9.7D-17, 2.1D-17, 2.1D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.972892 1 Sb dzz 25 -0.653137 1 Sb dyy - 22 -0.319754 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.025743D+00 - MO Center= -6.9D-16, -3.9D-16, 6.1D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.192914 1 Sb s 3 0.695069 1 Sb s - 2 -0.265729 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.617348D+00 - MO Center= -4.1D-17, -2.5D-16, 1.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -0.767359 1 Sb py 13 0.719598 1 Sb px - 15 0.515115 1 Sb pz 11 0.455168 1 Sb py - 10 -0.426838 1 Sb px 12 -0.305546 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.617348D+00 - MO Center= 2.1D-16, 4.6D-16, 3.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.882822 1 Sb py 13 0.575026 1 Sb px - 11 -0.523656 1 Sb py 15 0.511836 1 Sb pz - 10 -0.341083 1 Sb px 12 -0.303601 1 Sb pz - 8 -0.153464 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.617348D+00 - MO Center= 2.2D-16, 1.1D-16, -7.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.919068 1 Sb pz 13 -0.723553 1 Sb px - 12 -0.545155 1 Sb pz 10 0.429184 1 Sb px - 9 -0.159765 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.252210D+00 - MO Center= -1.9D-19, -3.4D-17, -8.0D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.832593 1 Sb dyz 26 -0.676718 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.252210D+00 - MO Center= 4.0D-16, -4.0D-16, -3.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.956362 1 Sb dxx 31 -0.873103 1 Sb dyy - 22 -0.353154 1 Sb dxx 25 0.322409 1 Sb dyy - - Vector 21 Occ=1.000000D+00 E=-1.252210D+00 - MO Center= -7.5D-17, 3.1D-17, 7.1D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.762645 1 Sb dxz 24 -0.650888 1 Sb dxz - 29 0.520159 1 Sb dxy 23 -0.192078 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.252210D+00 - MO Center= 1.7D-16, 2.6D-16, -8.7D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.764656 1 Sb dxy 23 -0.651631 1 Sb dxy - 30 -0.523372 1 Sb dxz 24 0.193264 1 Sb dxz - - Vector 23 Occ=1.000000D+00 E=-1.252210D+00 - MO Center= 1.5D-17, -2.0D-16, 2.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.059695 1 Sb dzz 31 -0.601822 1 Sb dyy - 28 -0.457873 1 Sb dxx 27 -0.391311 1 Sb dzz - 25 0.222233 1 Sb dyy 22 0.169078 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-3.532585D-01 - MO Center= -1.4D-14, -6.2D-16, -5.1D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.645040 1 Sb s 4 0.571107 1 Sb s - 6 0.566331 1 Sb s 3 0.242095 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-9.625435D-02 - MO Center= -7.0D-15, 3.8D-15, -3.0D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.731865 1 Sb py 14 -0.380070 1 Sb py - 20 -0.338634 1 Sb py 18 0.282923 1 Sb pz - 11 0.172350 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-9.625435D-02 - MO Center= -3.9D-15, -8.1D-15, -4.5D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.725759 1 Sb pz 15 -0.376899 1 Sb pz - 21 -0.335808 1 Sb pz 17 -0.284951 1 Sb py - 12 0.170912 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-9.625435D-02 - MO Center= -5.1D-15, 8.5D-15, -1.1D-14, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.778951 1 Sb px 13 -0.404522 1 Sb px - 19 -0.360421 1 Sb px 10 0.183438 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.203310D-01 - MO Center= -1.2D-13, 6.5D-14, 4.0D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.090652 1 Sb s 5 -1.867924 1 Sb s - 34 -1.278926 1 Sb dxx 37 -1.278926 1 Sb dyy - 39 -1.278926 1 Sb dzz 28 -0.537226 1 Sb dxx - 31 -0.537226 1 Sb dyy 33 -0.537226 1 Sb dzz - 4 -0.480555 1 Sb s 3 -0.350174 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.606483D-01 - MO Center= 5.1D-15, 2.5D-14, -4.9D-15, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.254628 1 Sb py 17 1.203381 1 Sb py - 14 -0.416976 1 Sb py 21 -0.391513 1 Sb pz - 18 -0.375522 1 Sb pz 11 0.181404 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.606483D-01 - MO Center= 1.2D-13, 1.2D-14, -5.8D-18, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.313488 1 Sb px 16 1.259837 1 Sb px - 13 -0.436538 1 Sb px 10 0.189914 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.606483D-01 - MO Center= 1.6D-14, -1.2D-13, -4.0D-13, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.262159 1 Sb pz 18 1.210605 1 Sb pz - 15 -0.419479 1 Sb pz 20 0.388806 1 Sb py - 17 0.372925 1 Sb py 12 0.182493 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.057333D-01 - MO Center= 5.4D-15, 5.2D-15, -1.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.379025 1 Sb dyz 35 -0.742437 1 Sb dxy - 34 -0.474081 1 Sb dxx 32 -0.439291 1 Sb dyz - 37 0.332235 1 Sb dyy 36 -0.314829 1 Sb dxz - 29 0.236504 1 Sb dxy 28 0.151019 1 Sb dxx - - Vector 33 Occ=0.000000D+00 E= 3.057333D-01 - MO Center= -1.9D-14, 3.8D-16, 8.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.215204 1 Sb dxy 36 -0.858692 1 Sb dxz - 38 0.738047 1 Sb dyz 37 -0.409261 1 Sb dyy - 29 -0.387105 1 Sb dxy 30 0.273538 1 Sb dxz - 32 -0.235106 1 Sb dyz 39 0.222488 1 Sb dzz - 34 0.186773 1 Sb dxx - - Vector 34 Occ=0.000000D+00 E= 3.057333D-01 - MO Center= 5.9D-15, 2.6D-15, 1.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.484974 1 Sb dxz 38 0.806640 1 Sb dyz - 35 0.532140 1 Sb dxy 30 -0.473041 1 Sb dxz - 32 -0.256957 1 Sb dyz 34 0.191321 1 Sb dxx - 29 -0.169514 1 Sb dxy 24 0.159206 1 Sb dxz - 39 -0.154278 1 Sb dzz - - Vector 35 Occ=0.000000D+00 E= 3.057333D-01 - MO Center= 1.7D-14, -7.6D-15, 2.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.877426 1 Sb dxx 39 -0.678583 1 Sb dzz - 35 -0.655413 1 Sb dxy 38 0.403359 1 Sb dyz - 36 -0.361249 1 Sb dxz 28 -0.279505 1 Sb dxx - 33 0.216164 1 Sb dzz 29 0.208783 1 Sb dxy - 37 -0.198843 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 3.057333D-01 - MO Center= 4.9D-15, 1.5D-14, 1.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.876772 1 Sb dyy 39 -0.730491 1 Sb dzz - 35 0.722408 1 Sb dxy 36 -0.300712 1 Sb dxz - 31 -0.279297 1 Sb dyy 33 0.232699 1 Sb dzz - 29 -0.230124 1 Sb dxy - - Vector 37 Occ=0.000000D+00 E= 7.772565D-01 - MO Center= -3.8D-16, 2.4D-16, 3.8D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.695897 1 Sb s 34 -2.575666 1 Sb dxx - 37 -2.575666 1 Sb dyy 39 -2.575666 1 Sb dzz - 28 -0.984196 1 Sb dxx 31 -0.984196 1 Sb dyy - 33 -0.984196 1 Sb dzz 5 0.719752 1 Sb s - 4 -0.423509 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 5 4 6 7 9 7 12 - overlap 1.000 1.000 0.684 0.658 0.717 1.000 0.752 0.824 0.659 0.785 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 11 13 14 15 16 16 18 20 19 - overlap 0.745 0.877 0.995 0.992 1.000 0.602 0.793 0.782 0.978 0.978 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 21 23 24 25 26 27 28 31 30 - overlap 0.922 0.915 0.996 1.000 0.972 0.900 0.921 1.000 0.977 0.959 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 29 34 32 33 33 36 37 38 39 - overlap 0.968 0.896 0.778 0.555 0.787 0.844 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7512 (Exact = 3.7500) - - - Parallel integral file used 2 records with 0 large values - - - Task times cpu: 9.9s wall: 10.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PW6B95 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 66.1 - Time prior to 1st pass: 66.1 - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 11 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 5.564D+03 #integrals = 5.170D+04 #direct = 0.0% #cached =100.0% - - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.05 12048515 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6314.3809551415 -6.31D+03 1.58D-02 6.09D-01 68.9 - 8.11D-03 6.12D-01 - d= 0,ls=0.0,diis 2 -6314.3936699691 -1.27D-02 8.16D-03 3.31D-03 69.9 - 5.75D-03 1.61D-03 - d= 0,ls=0.0,diis 3 -6314.3950964858 -1.43D-03 3.04D-03 1.86D-03 71.0 - 2.27D-03 1.20D-03 - d= 0,ls=0.0,diis 4 -6314.3963149451 -1.22D-03 1.88D-04 3.20D-06 72.1 - 1.44D-04 1.50D-06 - d= 0,ls=0.0,diis 5 -6314.3963181750 -3.23D-06 9.21D-06 8.75D-09 73.1 - 8.34D-06 3.03D-09 - d= 0,ls=0.0,diis 6 -6314.3963181834 -8.41D-09 6.40D-08 3.02D-13 74.2 - 8.52D-08 6.44D-13 - - - Total DFT energy = -6314.396318183442 - One electron energy = -8691.160700453072 - Coulomb energy = 2542.024800090142 - Exchange-Corr. energy = -165.260417820512 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000092169 - - Total iterative time = 8.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.923723D+01 - MO Center= 7.3D-17, -5.9D-16, -9.7D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.933050 1 Sb dzz 25 -0.747368 1 Sb dyy - 22 -0.185682 1 Sb dxx 26 0.164930 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-5.036223D+00 - MO Center= -2.4D-15, -3.2D-15, -1.1D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.201756 1 Sb s 3 0.694222 1 Sb s - 2 -0.265873 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.627587D+00 - MO Center= -7.0D-16, -1.1D-15, -7.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.026766 1 Sb pz 12 -0.609023 1 Sb pz - 13 -0.554604 1 Sb px 10 0.328962 1 Sb px - 9 -0.178435 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.627587D+00 - MO Center= -1.0D-15, -7.8D-16, 3.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.776521 1 Sb px 14 -0.730995 1 Sb py - 15 0.481854 1 Sb pz 10 -0.460591 1 Sb px - 11 0.433587 1 Sb py 12 -0.285810 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.627587D+00 - MO Center= 1.8D-15, 2.2D-15, 4.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.909660 1 Sb py 13 0.677460 1 Sb px - 11 -0.539562 1 Sb py 10 -0.401833 1 Sb px - 15 0.288252 1 Sb pz 12 -0.170975 1 Sb pz - 8 -0.158083 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.266931D+00 - MO Center= 6.9D-16, 5.8D-16, 1.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.790293 1 Sb dxy 23 -0.661133 1 Sb dxy - 32 0.407233 1 Sb dyz 26 -0.150386 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.266931D+00 - MO Center= -4.8D-18, 4.9D-16, -1.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.787526 1 Sb dyz 26 -0.660111 1 Sb dyz - 29 -0.405534 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.266931D+00 - MO Center= 1.1D-15, 6.5D-17, 4.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.832429 1 Sb dxz 24 -0.676693 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.266931D+00 - MO Center= 3.8D-16, 6.0D-16, 4.0D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.979117 1 Sb dxx 31 -0.841105 1 Sb dyy - 22 -0.361576 1 Sb dxx 25 0.310610 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.266931D+00 - MO Center= 7.3D-17, -1.8D-16, 3.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.050952 1 Sb dzz 31 -0.644740 1 Sb dyy - 28 -0.406211 1 Sb dxx 27 -0.388103 1 Sb dzz - 25 0.238095 1 Sb dyy 22 0.150009 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.384447D-01 - MO Center= -3.6D-14, -5.4D-14, -7.9D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.664088 1 Sb s 4 0.519718 1 Sb s - 6 0.429873 1 Sb s 3 0.237544 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.837411D-01 - MO Center= -5.5D-15, -3.1D-14, -1.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.791195 1 Sb px 13 -0.400349 1 Sb px - 18 -0.337531 1 Sb pz 19 -0.259771 1 Sb px - 10 0.181300 1 Sb px 15 0.170793 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-1.837411D-01 - MO Center= -1.3D-14, 2.4D-14, -3.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.856762 1 Sb py 14 -0.433527 1 Sb py - 20 -0.281298 1 Sb py 11 0.196325 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-1.837411D-01 - MO Center= 8.3D-15, -5.4D-14, 8.7D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.787474 1 Sb pz 15 -0.398466 1 Sb pz - 16 0.339053 1 Sb px 21 -0.258549 1 Sb pz - 12 0.180447 1 Sb pz 13 -0.171563 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 7.992274D-02 - MO Center= -2.1D-13, -4.9D-13, -2.9D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.923016 1 Sb s 5 -1.911586 1 Sb s - 34 -1.199827 1 Sb dxx 37 -1.199827 1 Sb dyy - 39 -1.199827 1 Sb dzz 28 -0.478643 1 Sb dxx - 31 -0.478643 1 Sb dyy 33 -0.478643 1 Sb dzz - 4 -0.410602 1 Sb s 3 -0.345302 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.142729D-01 - MO Center= 2.6D-13, -2.9D-14, 1.9D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.176989 1 Sb px 16 1.068587 1 Sb px - 21 0.641886 1 Sb pz 18 0.582768 1 Sb pz - 13 -0.364017 1 Sb px 15 -0.198521 1 Sb pz - 10 0.158088 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.142729D-01 - MO Center= -2.8D-14, 1.3D-15, 1.6D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.176260 1 Sb pz 18 1.067925 1 Sb pz - 19 -0.639115 1 Sb px 16 -0.580252 1 Sb px - 15 -0.363791 1 Sb pz 13 0.197664 1 Sb px - 12 0.157990 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.142729D-01 - MO Center= 2.4D-14, 5.0D-13, -2.6D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.338226 1 Sb py 17 1.214974 1 Sb py - 14 -0.413884 1 Sb py 11 0.179745 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 2.077198D-01 - MO Center= -4.7D-14, 1.0D-13, -4.8D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.506144 1 Sb dyz 36 -0.934354 1 Sb dxz - 32 -0.494870 1 Sb dyz 30 0.306998 1 Sb dxz - 34 0.186840 1 Sb dxx 26 0.167013 1 Sb dyz - 39 -0.153509 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 2.077198D-01 - MO Center= 9.3D-15, 3.7D-14, -1.3D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.700182 1 Sb dxy 29 -0.558624 1 Sb dxy - 36 -0.506567 1 Sb dxz 38 -0.318745 1 Sb dyz - 23 0.188530 1 Sb dxy 30 0.166441 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.077198D-01 - MO Center= -2.0D-14, -1.3D-14, -1.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.451147 1 Sb dxz 38 0.892209 1 Sb dyz - 35 0.598175 1 Sb dxy 30 -0.476799 1 Sb dxz - 32 -0.293151 1 Sb dyz 29 -0.196541 1 Sb dxy - 24 0.160915 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.077198D-01 - MO Center= -2.5D-16, 2.0D-14, -1.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.030412 1 Sb dyy 39 -0.650227 1 Sb dzz - 34 -0.380184 1 Sb dxx 31 -0.338560 1 Sb dyy - 33 0.213643 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 2.077198D-01 - MO Center= 6.1D-14, -1.1D-14, -6.4D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.951496 1 Sb dxx 39 -0.797901 1 Sb dzz - 28 -0.312631 1 Sb dxx 38 -0.308028 1 Sb dyz - 33 0.262164 1 Sb dzz 36 0.159785 1 Sb dxz - 37 -0.153595 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.105401D-01 - MO Center= -2.0D-15, -2.4D-15, 1.0D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.849957 1 Sb s 34 -2.615303 1 Sb dxx - 37 -2.615303 1 Sb dyy 39 -2.615303 1 Sb dzz - 28 -1.017240 1 Sb dxx 31 -1.017240 1 Sb dyy - 33 -1.017240 1 Sb dzz 5 0.703775 1 Sb s - 4 -0.456362 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.923506D+01 - MO Center= -1.8D-16, -7.9D-18, 5.4D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.978279 1 Sb dyy 27 -0.503828 1 Sb dzz - 22 -0.474451 1 Sb dxx 26 0.283593 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-5.030694D+00 - MO Center= -2.3D-15, -3.4D-15, 1.9D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.196614 1 Sb s 3 0.693865 1 Sb s - 2 -0.265910 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.621496D+00 - MO Center= 2.2D-16, 1.6D-15, 3.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.092774 1 Sb py 11 -0.647973 1 Sb py - 13 0.407144 1 Sb px 10 -0.241421 1 Sb px - 8 -0.189832 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.621496D+00 - MO Center= -7.6D-16, -1.1D-15, 4.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.139802 1 Sb pz 12 -0.675858 1 Sb pz - 9 -0.198001 1 Sb pz 13 0.194043 1 Sb px - 14 -0.188504 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.621496D+00 - MO Center= 7.1D-17, -1.5D-15, -2.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.081164 1 Sb px 10 -0.641088 1 Sb px - 14 -0.377684 1 Sb py 15 -0.246523 1 Sb pz - 11 0.223952 1 Sb py 7 -0.187815 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.254997D+00 - MO Center= 9.8D-16, 9.6D-16, -1.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.824276 1 Sb dxy 23 -0.673420 1 Sb dxy - 32 -0.250596 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.254997D+00 - MO Center= 4.2D-17, 9.7D-16, 6.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.822547 1 Sb dyz 26 -0.672782 1 Sb dyz - 29 0.252305 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.254997D+00 - MO Center= 6.1D-16, 3.0D-17, 1.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.839361 1 Sb dxz 24 -0.678989 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.254997D+00 - MO Center= 5.5D-16, 4.0D-16, -2.4D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 -0.956461 1 Sb dyy 28 0.880602 1 Sb dxx - 25 0.353072 1 Sb dyy 22 -0.325069 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.254997D+00 - MO Center= 4.5D-16, 2.1D-16, 3.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.060674 1 Sb dzz 28 -0.596108 1 Sb dxx - 31 -0.464566 1 Sb dyy 27 -0.391541 1 Sb dzz - 22 0.220050 1 Sb dxx 25 0.171492 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-3.558477D-01 - MO Center= -3.1D-14, -6.7D-14, 5.7D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.650021 1 Sb s 4 0.571945 1 Sb s - 6 0.551776 1 Sb s 3 0.242295 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-9.796859D-02 - MO Center= 6.0D-15, -3.0D-14, 9.4D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.552652 1 Sb px 18 0.539010 1 Sb pz - 13 -0.286082 1 Sb px 15 -0.279020 1 Sb pz - 19 -0.248824 1 Sb px 21 -0.242682 1 Sb pz - 17 -0.176635 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-9.796859D-02 - MO Center= -1.0D-14, 7.4D-15, 1.8D-14, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.759023 1 Sb py 14 -0.392910 1 Sb py - 20 -0.341740 1 Sb py 18 0.224703 1 Sb pz - 11 0.178063 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-9.796859D-02 - MO Center= 8.9D-15, -2.1D-14, -2.2D-14, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.566730 1 Sb px 18 -0.534914 1 Sb pz - 13 -0.293369 1 Sb px 15 0.276899 1 Sb pz - 19 -0.255162 1 Sb px 21 0.240838 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.217374D-01 - MO Center= -1.7D-13, -3.9D-13, -8.8D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.095175 1 Sb s 5 -1.863312 1 Sb s - 34 -1.280695 1 Sb dxx 37 -1.280695 1 Sb dyy - 39 -1.280695 1 Sb dzz 28 -0.540672 1 Sb dxx - 31 -0.540672 1 Sb dyy 33 -0.540672 1 Sb dzz - 4 -0.484734 1 Sb s 3 -0.349577 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.583739D-01 - MO Center= 6.8D-14, -1.7D-14, 8.2D-15, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.277469 1 Sb px 16 1.219626 1 Sb px - 13 -0.421754 1 Sb px 20 -0.334884 1 Sb py - 17 -0.319721 1 Sb py 10 0.183373 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.583739D-01 - MO Center= 1.2D-13, 4.3D-13, 8.7D-14, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.261317 1 Sb py 17 1.204205 1 Sb py - 14 -0.416421 1 Sb py 19 0.314171 1 Sb px - 16 0.299946 1 Sb px 21 0.248275 1 Sb pz - 18 0.237033 1 Sb pz 11 0.181055 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.583739D-01 - MO Center= -3.6D-16, 5.1D-15, -7.6D-15, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.297087 1 Sb pz 18 1.238356 1 Sb pz - 15 -0.428231 1 Sb pz 20 -0.219537 1 Sb py - 17 -0.209597 1 Sb py 12 0.186189 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.037926D-01 - MO Center= 6.4D-15, 2.0D-14, -5.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.332691 1 Sb dxy 38 -1.183824 1 Sb dyz - 29 -0.424393 1 Sb dxy 32 0.376987 1 Sb dyz - 36 0.286181 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 3.037926D-01 - MO Center= -9.3D-15, 2.5D-14, -1.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.283428 1 Sb dyz 35 1.216948 1 Sb dxy - 32 -0.408705 1 Sb dyz 29 -0.387535 1 Sb dxy - 36 -0.362658 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 3.037926D-01 - MO Center= 5.4D-15, 1.0D-15, -7.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.742693 1 Sb dxz 30 -0.554957 1 Sb dxz - 38 0.462232 1 Sb dyz 24 0.186714 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 3.037926D-01 - MO Center= 2.2D-15, 4.3D-14, -1.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.038209 1 Sb dyy 39 -0.582538 1 Sb dzz - 34 -0.455672 1 Sb dxx 31 -0.330616 1 Sb dyy - 33 0.185508 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 3.037926D-01 - MO Center= 7.3D-15, 1.3D-15, 1.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.936942 1 Sb dxx 39 -0.863738 1 Sb dzz - 28 -0.298368 1 Sb dxx 33 0.275056 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.734377D-01 - MO Center= 7.8D-16, -2.8D-15, 2.1D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.695839 1 Sb s 34 -2.575905 1 Sb dxx - 37 -2.575905 1 Sb dyy 39 -2.575905 1 Sb dzz - 28 -0.985370 1 Sb dxx 31 -0.985370 1 Sb dyy - 33 -0.985370 1 Sb dzz 5 0.721283 1 Sb s - 4 -0.425733 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 5 3 6 9 8 7 11 - overlap 1.000 1.000 0.704 0.708 0.921 1.000 0.843 0.801 0.815 0.665 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 13 14 15 17 18 16 19 20 - overlap 0.889 0.766 0.763 0.738 1.000 0.763 0.727 0.950 0.936 0.936 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 27 26 25 28 29 31 - overlap 1.000 0.980 0.980 1.000 0.915 0.925 0.876 1.000 0.883 0.900 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 33 32 34 35 36 37 38 39 - overlap 0.954 0.700 0.767 0.909 0.995 0.976 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7511 (Exact = 3.7500) - - - Parallel integral file used 2 records with 0 large values - - - Task times cpu: 9.9s wall: 10.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PWB6K Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 76.0 - Time prior to 1st pass: 76.0 - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 11 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 5.564D+03 #integrals = 5.170D+04 #direct = 0.0% #cached =100.0% - - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.05 12048515 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6314.3802279750 -6.31D+03 1.57D-02 6.12D-01 78.8 - 8.07D-03 6.15D-01 - d= 0,ls=0.0,diis 2 -6314.3926984185 -1.25D-02 8.42D-03 3.37D-03 79.9 - 5.93D-03 1.66D-03 - d= 0,ls=0.0,diis 3 -6314.3940920980 -1.39D-03 3.20D-03 2.00D-03 80.9 - 2.35D-03 1.27D-03 - d= 0,ls=0.0,diis 4 -6314.3954367643 -1.34D-03 1.98D-04 3.41D-06 82.0 - 1.31D-04 1.63D-06 - d= 0,ls=0.0,diis 5 -6314.3954402537 -3.49D-06 9.44D-06 9.54D-09 83.1 - 1.13D-05 3.70D-09 - d= 0,ls=0.0,diis 6 -6314.3954402632 -9.47D-09 1.47D-07 1.42D-12 84.1 - 1.24D-07 1.25D-12 - - - Total DFT energy = -6314.395440263151 - One electron energy = -8691.110716267785 - Coulomb energy = 2541.973531300183 - Exchange-Corr. energy = -165.258255295548 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000092998 - - Total iterative time = 8.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.923851D+01 - MO Center= 1.8D-17, -2.6D-16, 1.3D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.947254 1 Sb dxx 25 -0.686728 1 Sb dyy - 27 -0.260526 1 Sb dzz 24 -0.229417 1 Sb dxz - 23 0.163400 1 Sb dxy - - Vector 15 Occ=1.000000D+00 E=-5.037184D+00 - MO Center= -2.8D-16, 2.6D-16, 4.0D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.201941 1 Sb s 3 0.694235 1 Sb s - 2 -0.265883 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.628602D+00 - MO Center= 5.8D-16, 1.9D-16, 8.8D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.031495 1 Sb px 10 -0.611834 1 Sb px - 14 -0.498507 1 Sb py 11 0.295691 1 Sb py - 15 -0.238797 1 Sb pz 7 -0.179258 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.628602D+00 - MO Center= 6.1D-17, 5.5D-16, -1.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.986428 1 Sb pz 14 -0.625317 1 Sb py - 12 -0.585102 1 Sb pz 11 0.370909 1 Sb py - 9 -0.171426 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.628602D+00 - MO Center= -9.3D-17, -1.1D-15, -5.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.854391 1 Sb py 15 0.582624 1 Sb pz - 13 0.547796 1 Sb px 11 -0.506784 1 Sb py - 12 -0.345585 1 Sb pz 10 -0.324926 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.267985D+00 - MO Center= 1.4D-15, -2.4D-15, -1.1D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.582376 1 Sb dyz 30 -0.922128 1 Sb dxz - 26 -0.584357 1 Sb dyz 24 0.340533 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.267985D+00 - MO Center= -6.1D-16, -2.9D-16, 7.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.582543 1 Sb dxz 32 0.923152 1 Sb dyz - 24 -0.584418 1 Sb dxz 26 -0.340912 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.267985D+00 - MO Center= -9.6D-17, -1.4D-16, 1.4D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.831800 1 Sb dxy 23 -0.676467 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.267985D+00 - MO Center= -5.1D-16, 3.9D-16, 4.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.962765 1 Sb dxx 31 -0.864380 1 Sb dyy - 22 -0.355540 1 Sb dxx 25 0.319207 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.267985D+00 - MO Center= -4.5D-17, -1.3D-17, 1.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.053216 1 Sb dzz 31 -0.609734 1 Sb dyy - 28 -0.443482 1 Sb dxx 27 -0.388943 1 Sb dzz - 25 0.225169 1 Sb dyy 22 0.163774 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.391015D-01 - MO Center= -7.5D-15, 6.3D-15, 8.3D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.665525 1 Sb s 4 0.519698 1 Sb s - 6 0.429951 1 Sb s 3 0.237746 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.842173D-01 - MO Center= 1.1D-14, -4.0D-15, 1.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.800502 1 Sb px 13 -0.405240 1 Sb px - 17 -0.266840 1 Sb py 19 -0.264359 1 Sb px - 10 0.183523 1 Sb px 18 -0.164190 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-1.842173D-01 - MO Center= -7.5D-15, 7.0D-15, 9.5D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.623497 1 Sb pz 17 0.587863 1 Sb py - 15 0.315634 1 Sb pz 14 -0.297595 1 Sb py - 21 0.205905 1 Sb pz 20 -0.194137 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-1.842173D-01 - MO Center= -1.7D-15, 1.6D-15, 7.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.567609 1 Sb py 18 0.568558 1 Sb pz - 16 0.305823 1 Sb px 14 -0.287342 1 Sb py - 15 -0.287822 1 Sb pz 20 -0.187448 1 Sb py - 21 -0.187762 1 Sb pz 13 -0.154817 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 7.893460D-02 - MO Center= 1.1D-13, 2.2D-14, 1.3D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.933649 1 Sb s 5 -1.908594 1 Sb s - 34 -1.204634 1 Sb dxx 37 -1.204634 1 Sb dyy - 39 -1.204634 1 Sb dzz 28 -0.482056 1 Sb dxx - 31 -0.482056 1 Sb dyy 33 -0.482056 1 Sb dzz - 4 -0.414174 1 Sb s 3 -0.345382 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.114567D-01 - MO Center= -1.3D-14, -4.2D-14, -1.3D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.275158 1 Sb py 17 1.158719 1 Sb py - 14 -0.394852 1 Sb py 21 0.350202 1 Sb pz - 18 0.318223 1 Sb pz 19 0.221672 1 Sb px - 16 0.201431 1 Sb px 11 0.171489 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.114567D-01 - MO Center= -1.3D-14, -6.0D-15, 2.8D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.219974 1 Sb pz 18 1.108574 1 Sb pz - 19 -0.497702 1 Sb px 16 -0.452255 1 Sb px - 15 -0.377764 1 Sb pz 20 -0.248526 1 Sb py - 17 -0.225832 1 Sb py 12 0.164068 1 Sb pz - 13 0.154113 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.114567D-01 - MO Center= -1.1D-13, 3.8D-14, -3.2D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.225138 1 Sb px 16 1.113266 1 Sb px - 21 0.432240 1 Sb pz 18 0.392771 1 Sb pz - 13 -0.379363 1 Sb px 20 -0.331684 1 Sb py - 17 -0.301397 1 Sb py 10 0.164762 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.076206D-01 - MO Center= 9.1D-15, -1.1D-14, 2.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.078621 1 Sb dxy 38 1.055902 1 Sb dyz - 36 -0.961460 1 Sb dxz 29 -0.354360 1 Sb dxy - 32 -0.346896 1 Sb dyz 30 0.315869 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 2.076206D-01 - MO Center= 3.7D-16, -7.3D-15, -8.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.451932 1 Sb dxz 35 1.032549 1 Sb dxy - 30 -0.477005 1 Sb dxz 29 -0.339224 1 Sb dxy - 38 0.263340 1 Sb dyz 24 0.160984 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.076206D-01 - MO Center= 3.3D-16, 2.0D-15, -3.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.328543 1 Sb dyz 35 -0.852508 1 Sb dxy - 32 -0.436468 1 Sb dyz 37 0.430044 1 Sb dyy - 34 -0.376335 1 Sb dxx 36 0.332556 1 Sb dxz - 29 0.280075 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.076206D-01 - MO Center= 4.8D-16, 3.2D-15, -1.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.944927 1 Sb dzz 37 -0.775584 1 Sb dyy - 35 -0.394815 1 Sb dxy 33 -0.310438 1 Sb dzz - 31 0.254803 1 Sb dyy 38 0.191693 1 Sb dyz - 34 -0.169343 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.076206D-01 - MO Center= 5.0D-15, -5.6D-16, -3.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.953886 1 Sb dxx 37 -0.530770 1 Sb dyy - 38 0.524633 1 Sb dyz 39 -0.423116 1 Sb dzz - 35 -0.386085 1 Sb dxy 28 -0.313381 1 Sb dxx - 36 0.309362 1 Sb dxz 31 0.174374 1 Sb dyy - 32 -0.172358 1 Sb dyz - - Vector 37 Occ=0.000000D+00 E= 7.088953D-01 - MO Center= 1.8D-14, -5.7D-15, 7.4D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.842541 1 Sb s 34 -2.613784 1 Sb dxx - 37 -2.613784 1 Sb dyy 39 -2.613784 1 Sb dzz - 28 -1.017533 1 Sb dxx 31 -1.017533 1 Sb dyy - 33 -1.017533 1 Sb dzz 5 0.707375 1 Sb s - 4 -0.457803 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.923634D+01 - MO Center= 1.9D-16, -5.6D-17, 1.1D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.990158 1 Sb dxx 27 -0.536131 1 Sb dzz - 25 -0.454026 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.031600D+00 - MO Center= -1.5D-16, 6.8D-16, 4.5D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.196939 1 Sb s 3 0.693894 1 Sb s - 2 -0.265924 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.622441D+00 - MO Center= 6.1D-17, 2.9D-17, -4.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.060082 1 Sb pz 12 -0.628593 1 Sb pz - 14 0.457559 1 Sb py 11 -0.271317 1 Sb py - 13 -0.197991 1 Sb px 9 -0.184155 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.622441D+00 - MO Center= -1.3D-16, -6.0D-16, 2.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.007374 1 Sb py 11 -0.597339 1 Sb py - 13 0.489510 1 Sb px 15 -0.343384 1 Sb pz - 10 -0.290263 1 Sb px 12 0.203615 1 Sb pz - 8 -0.174998 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.622441D+00 - MO Center= -7.2D-17, 5.0D-16, 2.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.045712 1 Sb px 10 -0.620072 1 Sb px - 14 -0.384931 1 Sb py 15 0.361453 1 Sb pz - 11 0.228251 1 Sb py 12 -0.214330 1 Sb pz - 7 -0.181658 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.255958D+00 - MO Center= -9.0D-16, 1.0D-15, 3.0D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.509366 1 Sb dyz 30 -1.050328 1 Sb dxz - 26 -0.557179 1 Sb dyz 24 0.387726 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.255958D+00 - MO Center= 1.5D-16, 1.3D-16, -7.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.509870 1 Sb dxz 32 1.039057 1 Sb dyz - 24 -0.557365 1 Sb dxz 26 -0.383565 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.255958D+00 - MO Center= 1.7D-16, -1.7D-16, 3.9D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.840734 1 Sb dxy 23 -0.679503 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.255958D+00 - MO Center= 3.8D-16, -1.0D-16, -7.7D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 -0.953082 1 Sb dyy 28 0.871182 1 Sb dxx - 25 0.351828 1 Sb dyy 22 -0.321595 1 Sb dxx - 32 -0.185556 1 Sb dyz - - Vector 23 Occ=1.000000D+00 E=-1.255958D+00 - MO Center= 1.6D-16, -3.6D-18, -4.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.060080 1 Sb dzz 28 -0.602096 1 Sb dxx - 31 -0.457985 1 Sb dyy 27 -0.391326 1 Sb dzz - 22 0.222262 1 Sb dxx 25 0.169064 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-3.571575D-01 - MO Center= -4.3D-15, 4.5D-15, 5.4D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.643554 1 Sb s 4 0.572318 1 Sb s - 6 0.568083 1 Sb s 3 0.241377 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.001858D-01 - MO Center= -2.5D-14, 1.4D-14, -8.6D-14, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.595754 1 Sb py 18 0.508891 1 Sb pz - 14 -0.309110 1 Sb py 20 -0.274485 1 Sb py - 15 -0.264041 1 Sb pz 21 -0.234464 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-1.001858D-01 - MO Center= -2.0D-15, 4.4D-15, 8.6D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.583161 1 Sb pz 17 -0.512382 1 Sb py - 15 -0.302577 1 Sb pz 21 -0.268683 1 Sb pz - 14 0.265853 1 Sb py 20 0.236072 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-1.001858D-01 - MO Center= -1.9D-15, 1.1D-14, -6.6D-16, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.773344 1 Sb px 13 -0.401254 1 Sb px - 19 -0.356307 1 Sb px 10 0.181881 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.163639D-01 - MO Center= -1.3D-13, -8.7D-16, 1.9D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.080341 1 Sb s 5 -1.870552 1 Sb s - 34 -1.274216 1 Sb dxx 37 -1.274216 1 Sb dyy - 39 -1.274216 1 Sb dzz 28 -0.534186 1 Sb dxx - 31 -0.534186 1 Sb dyy 33 -0.534186 1 Sb dzz - 4 -0.477421 1 Sb s 3 -0.349719 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.582633D-01 - MO Center= -1.1D-14, 4.3D-14, -1.9D-13, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.264297 1 Sb pz 18 1.211777 1 Sb pz - 15 -0.419608 1 Sb pz 20 -0.370032 1 Sb py - 17 -0.354661 1 Sb py 12 0.182473 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.582633D-01 - MO Center= 4.9D-15, -6.2D-14, -2.3D-14, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.258824 1 Sb py 17 1.206531 1 Sb py - 14 -0.417792 1 Sb py 21 0.379963 1 Sb pz - 18 0.364179 1 Sb pz 11 0.181683 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.582633D-01 - MO Center= 1.3D-13, 1.3D-14, -8.1D-15, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.310445 1 Sb px 16 1.256008 1 Sb px - 13 -0.434924 1 Sb px 10 0.189133 1 Sb px - 20 0.159851 1 Sb py 17 0.153210 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.016628D-01 - MO Center= 2.7D-15, -5.1D-15, -4.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.642938 1 Sb dyz 32 -0.523198 1 Sb dyz - 35 -0.448854 1 Sb dxy 36 -0.421512 1 Sb dxz - 37 0.244349 1 Sb dyy 26 0.176031 1 Sb dyz - 39 -0.157703 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 3.016628D-01 - MO Center= 7.6D-15, 4.1D-15, 5.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.655236 1 Sb dxz 30 -0.527114 1 Sb dxz - 35 -0.447310 1 Sb dxy 34 -0.294915 1 Sb dxx - 38 0.241315 1 Sb dyz 24 0.177348 1 Sb dxz - 37 0.177057 1 Sb dyy - - Vector 34 Occ=0.000000D+00 E= 3.016628D-01 - MO Center= 2.8D-14, -1.7D-15, 7.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.683341 1 Sb dxy 38 0.546044 1 Sb dyz - 29 -0.536064 1 Sb dxy 36 0.341988 1 Sb dxz - 23 0.180360 1 Sb dxy 32 -0.173889 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.016628D-01 - MO Center= -1.8D-15, 1.2D-14, -3.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.857094 1 Sb dxx 37 -0.852799 1 Sb dyy - 38 0.408294 1 Sb dyz 36 0.393445 1 Sb dxz - 28 -0.272944 1 Sb dxx 31 0.271576 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 3.016628D-01 - MO Center= -6.7D-15, -3.9D-14, 8.8D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.022858 1 Sb dzz 37 -0.518634 1 Sb dyy - 34 -0.504224 1 Sb dxx 33 -0.325732 1 Sb dzz - 36 -0.270779 1 Sb dxz 38 0.200521 1 Sb dyz - 31 0.165160 1 Sb dyy 28 0.160571 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.741554D-01 - MO Center= 5.0D-15, -5.1D-16, 2.5D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.703293 1 Sb s 34 -2.577250 1 Sb dxx - 37 -2.577250 1 Sb dyy 39 -2.577250 1 Sb dzz - 28 -0.983755 1 Sb dxx 31 -0.983755 1 Sb dyy - 33 -0.983755 1 Sb dzz 5 0.715602 1 Sb s - 4 -0.422223 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 8 9 11 - overlap 1.000 1.000 0.877 0.931 0.942 1.000 0.952 0.889 0.858 0.924 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 13 14 15 18 17 17 19 20 - overlap 0.905 0.853 0.921 0.939 1.000 0.864 0.733 0.677 0.994 0.989 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 27 26 25 28 30 29 - overlap 0.998 0.979 0.984 1.000 0.893 0.994 0.896 1.000 0.962 0.890 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 34 34 32 36 35 37 38 39 - overlap 0.858 0.632 0.734 0.833 0.903 0.898 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7511 (Exact = 3.7500) - - - Parallel integral file used 2 records with 0 large values - - - Task times cpu: 9.9s wall: 10.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.50 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 BNL Exchange (R Baer, D Neuhauser, E Livshits, Phys.Chem.Chem.Phys. 9, 2932 (2007) doi:10.1039/B617919C) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.50 - Short-Range HF : F - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 84.8 - Time prior to 1st pass: 84.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12774753 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6305.3427932421 -6.31D+03 1.20D-02 3.11D+00 86.8 - 7.71D-03 3.11D+00 - d= 0,ls=0.0,diis 2 -6305.3684799665 -2.57D-02 2.24D-03 1.70D-03 88.7 - 1.18D-03 7.36D-04 - d= 0,ls=0.0,diis 3 -6305.3691400232 -6.60D-04 8.10D-04 6.02D-05 90.7 - 6.20D-04 1.61D-05 - d= 0,ls=0.0,diis 4 -6305.3691996765 -5.97D-05 1.60D-04 2.73D-06 92.7 - 2.37D-04 2.21D-06 - d= 0,ls=0.0,diis 5 -6305.3692034613 -3.78D-06 4.84D-05 1.02D-07 94.6 - 8.97D-05 2.19D-07 - d= 0,ls=0.0,diis 6 -6305.3692037955 -3.34D-07 8.12D-06 3.02D-09 96.6 - 2.12D-05 1.00D-08 - d= 0,ls=0.0,diis 7 -6305.3692038079 -1.24D-08 9.67D-07 8.95D-11 98.6 - 9.51D-07 1.89D-11 - - - Total DFT energy = -6305.369203807917 - One electron energy = -8690.733800481903 - Coulomb energy = 2541.555425468032 - Exchange-Corr. energy = -156.190828794046 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000070233 - - Total iterative time = 13.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.947258D+01 - MO Center= 3.5D-17, 8.6D-18, -3.0D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.692321 1 Sb dxz 26 0.283776 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-5.292538D+00 - MO Center= 9.9D-17, -3.9D-16, 6.5D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.181966 1 Sb s 3 0.701013 1 Sb s - 2 -0.265102 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.887618D+00 - MO Center= 8.3D-17, -2.9D-16, -1.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.140829 1 Sb py 11 -0.678743 1 Sb py - 15 0.228692 1 Sb pz 8 -0.199299 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.887618D+00 - MO Center= 2.7D-16, 1.8D-16, -2.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.140460 1 Sb pz 12 -0.678523 1 Sb pz - 14 -0.218912 1 Sb py 9 -0.199234 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.887618D+00 - MO Center= -5.8D-16, 1.2D-16, -2.1D-18, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.157500 1 Sb px 10 -0.688661 1 Sb px - 7 -0.202211 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.492261D+00 - MO Center= 1.8D-16, 8.7D-17, 1.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.983876 1 Sb dzz 31 -0.830557 1 Sb dyy - 27 -0.364116 1 Sb dzz 25 0.307375 1 Sb dyy - 28 -0.153319 1 Sb dxx - - Vector 20 Occ=1.000000D+00 E=-1.492261D+00 - MO Center= -1.8D-17, -7.4D-17, -1.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.047563 1 Sb dxx 31 -0.656560 1 Sb dyy - 33 -0.391004 1 Sb dzz 22 -0.387685 1 Sb dxx - 25 0.242981 1 Sb dyy - - Vector 21 Occ=1.000000D+00 E=-1.492261D+00 - MO Center= 5.9D-17, 3.1D-16, 2.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.788757 1 Sb dyz 26 -0.661988 1 Sb dyz - 29 0.403715 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.492261D+00 - MO Center= -5.3D-16, 3.3D-16, 2.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.739005 1 Sb dxy 23 -0.643576 1 Sb dxy - 30 0.431066 1 Sb dxz 32 -0.390809 1 Sb dyz - 24 -0.159530 1 Sb dxz - - Vector 23 Occ=1.000000D+00 E=-1.492261D+00 - MO Center= -4.0D-16, 1.7D-17, -1.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.782364 1 Sb dxz 24 -0.659622 1 Sb dxz - 29 -0.419003 1 Sb dxy 23 0.155066 1 Sb dxy - - Vector 24 Occ=1.000000D+00 E=-6.583602D-01 - MO Center= 6.4D-16, -1.5D-15, 2.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.615002 1 Sb s 6 0.515643 1 Sb s - 4 0.491343 1 Sb s 3 0.230769 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.237222D-01 - MO Center= 1.5D-15, 4.0D-15, -4.2D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.783543 1 Sb py 14 -0.396344 1 Sb py - 16 -0.393319 1 Sb px 20 -0.216424 1 Sb py - 13 0.198955 1 Sb px 11 0.180234 1 Sb py - 18 -0.169824 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-3.237222D-01 - MO Center= -2.5D-15, -5.5D-15, 9.8D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.772229 1 Sb px 17 0.421093 1 Sb py - 13 -0.390621 1 Sb px 14 -0.213004 1 Sb py - 19 -0.213299 1 Sb px 10 0.177631 1 Sb px - 18 0.154347 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-3.237222D-01 - MO Center= 1.3D-15, 3.8D-15, -2.3D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.863028 1 Sb pz 15 -0.436551 1 Sb pz - 21 -0.238379 1 Sb pz 16 -0.215505 1 Sb px - 12 0.198517 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.819956D-01 - MO Center= -6.5D-14, -2.0D-13, 1.9D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.147237 1 Sb s 5 -1.888999 1 Sb s - 34 -1.308220 1 Sb dxx 37 -1.308220 1 Sb dyy - 39 -1.308220 1 Sb dzz 28 -0.531281 1 Sb dxx - 31 -0.531281 1 Sb dyy 33 -0.531281 1 Sb dzz - 4 -0.465711 1 Sb s 3 -0.354758 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.148891D-01 - MO Center= 1.7D-14, 1.6D-13, 3.7D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.306872 1 Sb py 17 1.157543 1 Sb py - 14 -0.393158 1 Sb py 19 0.235320 1 Sb px - 21 0.232954 1 Sb pz 16 0.208432 1 Sb px - 18 0.206335 1 Sb pz 11 0.171195 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.148891D-01 - MO Center= -5.1D-15, 6.0D-16, -1.5D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.309049 1 Sb px 16 1.159472 1 Sb px - 13 -0.393813 1 Sb px 20 -0.267732 1 Sb py - 17 -0.237140 1 Sb py 21 0.179629 1 Sb pz - 10 0.171480 1 Sb px 18 0.159104 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 2.148891D-01 - MO Center= 2.9D-14, 3.1D-14, -2.2D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.315683 1 Sb pz 18 1.165348 1 Sb pz - 15 -0.395809 1 Sb pz 19 -0.220389 1 Sb px - 16 -0.195206 1 Sb px 20 -0.194840 1 Sb py - 12 0.172349 1 Sb pz 17 -0.172577 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.405075D-01 - MO Center= 6.8D-15, 3.9D-15, 4.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.651414 1 Sb dxy 38 0.557116 1 Sb dyz - 29 -0.549201 1 Sb dxy 36 0.472287 1 Sb dxz - 23 0.185938 1 Sb dxy 32 -0.185277 1 Sb dyz - 30 -0.157066 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 3.405075D-01 - MO Center= 1.5D-15, -1.5D-15, -1.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.303286 1 Sb dxz 38 -1.248873 1 Sb dyz - 30 -0.433426 1 Sb dxz 32 0.415330 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 3.405075D-01 - MO Center= 9.8D-15, 4.4D-15, -2.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.179211 1 Sb dyz 36 1.157148 1 Sb dxz - 35 -0.728747 1 Sb dxy 32 -0.392163 1 Sb dyz - 30 -0.384826 1 Sb dxz 29 0.242355 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.405075D-01 - MO Center= 2.4D-15, -2.4D-16, 5.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.946324 1 Sb dxx 39 -0.851980 1 Sb dzz - 28 -0.314713 1 Sb dxx 33 0.283338 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 3.405075D-01 - MO Center= 3.3D-15, -4.2D-15, -7.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.038251 1 Sb dyy 39 -0.600830 1 Sb dzz - 34 -0.437421 1 Sb dxx 31 -0.345285 1 Sb dyy - 33 0.199815 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 8.720333D-01 - MO Center= 8.2D-17, 3.2D-15, -3.4D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.691621 1 Sb s 34 -2.587881 1 Sb dxx - 37 -2.587881 1 Sb dyy 39 -2.587881 1 Sb dzz - 28 -1.059838 1 Sb dxx 31 -1.059838 1 Sb dyy - 33 -1.059838 1 Sb dzz 5 0.838873 1 Sb s - 4 -0.541187 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.947023D+01 - MO Center= 9.7D-17, -1.8D-16, -7.5D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.336679 1 Sb dxy 26 -0.792242 1 Sb dyz - 24 0.734757 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-5.287032D+00 - MO Center= -1.8D-17, -8.0D-17, 1.7D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.178696 1 Sb s 3 0.701032 1 Sb s - 2 -0.265234 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.880681D+00 - MO Center= -2.8D-18, -1.2D-16, 1.3D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.058664 1 Sb pz 12 -0.629732 1 Sb pz - 14 -0.457653 1 Sb py 11 0.272229 1 Sb py - 9 -0.184899 1 Sb pz 13 0.184580 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.880681D+00 - MO Center= 4.9D-16, 1.6D-16, 4.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.074588 1 Sb py 11 -0.639204 1 Sb py - 15 0.448956 1 Sb pz 12 -0.267055 1 Sb pz - 8 -0.187680 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.880681D+00 - MO Center= -3.8D-16, -3.5D-17, -2.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.149883 1 Sb px 10 -0.683992 1 Sb px - 15 -0.204830 1 Sb pz 7 -0.200830 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.478184D+00 - MO Center= 2.1D-16, 1.8D-16, -1.2D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.059626 1 Sb dzz 28 -0.611436 1 Sb dxx - 31 -0.448190 1 Sb dyy 27 -0.391951 1 Sb dzz - 22 0.226167 1 Sb dxx 25 0.165783 1 Sb dyy - - Vector 20 Occ=1.000000D+00 E=-1.478184D+00 - MO Center= 3.0D-16, -6.8D-17, 5.8D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.964788 1 Sb dyy 28 -0.870538 1 Sb dxx - 25 -0.356871 1 Sb dyy 22 0.322008 1 Sb dxx - - Vector 21 Occ=1.000000D+00 E=-1.478184D+00 - MO Center= 8.9D-17, 2.8D-17, 2.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.477126 1 Sb dxz 32 0.930297 1 Sb dyz - 29 0.589676 1 Sb dxy 24 -0.546382 1 Sb dxz - 26 -0.344113 1 Sb dyz 23 -0.218118 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.478184D+00 - MO Center= -4.0D-17, 2.2D-16, 1.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.532881 1 Sb dyz 29 -0.788768 1 Sb dxy - 30 -0.650532 1 Sb dxz 26 -0.567006 1 Sb dyz - 23 0.291761 1 Sb dxy 24 0.240629 1 Sb dxz - - Vector 23 Occ=1.000000D+00 E=-1.478184D+00 - MO Center= -3.4D-16, 7.2D-17, -1.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.557305 1 Sb dxy 30 -0.888808 1 Sb dxz - 23 -0.576040 1 Sb dxy 32 0.424138 1 Sb dyz - 24 0.328766 1 Sb dxz 26 -0.156887 1 Sb dyz - - Vector 24 Occ=1.000000D+00 E=-4.855706D-01 - MO Center= 1.8D-17, 3.1D-16, -3.9D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.640376 1 Sb s 4 0.579440 1 Sb s - 6 0.532414 1 Sb s 3 0.246255 1 Sb s - - Vector 25 Occ=0.000000D+00 E= 1.524772D-02 - MO Center= -2.9D-15, 2.1D-15, 6.7D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.505611 1 Sb py 20 -0.467746 1 Sb py - 16 -0.303259 1 Sb px 14 -0.293494 1 Sb py - 19 0.280548 1 Sb px 13 0.176034 1 Sb px - - Vector 26 Occ=0.000000D+00 E= 1.524772D-02 - MO Center= -6.4D-16, -1.9D-15, 2.0D-14, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.561820 1 Sb pz 21 -0.519745 1 Sb pz - 15 -0.326121 1 Sb pz 16 -0.192197 1 Sb px - 19 0.177804 1 Sb px - - Vector 27 Occ=0.000000D+00 E= 1.524772D-02 - MO Center= 4.8D-14, -8.7D-15, -2.1D-14, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.473900 1 Sb px 19 -0.438409 1 Sb px - 17 0.311351 1 Sb py 20 -0.288034 1 Sb py - 13 -0.275086 1 Sb px 14 -0.180731 1 Sb py - 18 0.178793 1 Sb pz 21 -0.165403 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 2.126931D-01 - MO Center= -3.3D-14, 1.7D-14, 1.7D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.311394 1 Sb s 5 -1.836585 1 Sb s - 34 -1.379527 1 Sb dxx 37 -1.379527 1 Sb dyy - 39 -1.379527 1 Sb dzz 28 -0.576891 1 Sb dxx - 31 -0.576891 1 Sb dyy 33 -0.576891 1 Sb dzz - 4 -0.500074 1 Sb s 3 -0.350861 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.635890D-01 - MO Center= 3.0D-15, -3.0D-14, -2.2D-15, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.358711 1 Sb py 20 1.247312 1 Sb py - 14 -0.494526 1 Sb py 11 0.217187 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.635890D-01 - MO Center= -6.8D-14, -2.1D-15, -6.0D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.026334 1 Sb px 19 0.942186 1 Sb px - 18 0.903083 1 Sb pz 21 0.829041 1 Sb pz - 13 -0.373552 1 Sb px 15 -0.328693 1 Sb pz - 10 0.164057 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.635890D-01 - MO Center= 1.0D-13, 1.7D-14, -1.2D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.022644 1 Sb pz 21 0.938799 1 Sb pz - 16 -0.895156 1 Sb px 19 -0.821764 1 Sb px - 15 -0.372209 1 Sb pz 13 0.325808 1 Sb px - 12 0.163468 1 Sb pz 17 -0.151079 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 4.485997D-01 - MO Center= 4.6D-15, 5.4D-15, 1.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.617064 1 Sb dxy 36 0.697983 1 Sb dxz - 29 -0.512906 1 Sb dxy 38 -0.400737 1 Sb dyz - 30 -0.221388 1 Sb dxz 23 0.172822 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 4.485997D-01 - MO Center= -3.6D-15, 1.0D-15, -5.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.158235 1 Sb dxz 38 -1.143493 1 Sb dyz - 35 -0.783314 1 Sb dxy 30 -0.367373 1 Sb dxz - 32 0.362697 1 Sb dyz 29 0.248454 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 4.485997D-01 - MO Center= -5.1D-16, -1.4D-16, 2.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.339589 1 Sb dyz 36 1.197488 1 Sb dxz - 32 -0.424895 1 Sb dyz 30 -0.379823 1 Sb dxz - 35 -0.184905 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 4.485997D-01 - MO Center= -3.9D-14, -9.2D-15, 1.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.987702 1 Sb dzz 34 -0.783678 1 Sb dxx - 33 -0.313283 1 Sb dzz 28 0.248569 1 Sb dxx - 37 -0.204024 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 4.485997D-01 - MO Center= -1.4D-14, 1.1D-14, -7.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.022707 1 Sb dyy 34 -0.688044 1 Sb dxx - 39 -0.334663 1 Sb dzz 31 -0.324385 1 Sb dyy - 28 0.218236 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 9.151489D-01 - MO Center= 2.1D-15, -7.8D-16, -6.7D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.544505 1 Sb s 34 -2.553846 1 Sb dxx - 37 -2.553846 1 Sb dyy 39 -2.553846 1 Sb dzz - 28 -1.045250 1 Sb dxx 31 -1.045250 1 Sb dyy - 33 -1.045250 1 Sb dzz 5 0.865218 1 Sb s - 4 -0.544735 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 9 8 11 - overlap 1.000 1.000 0.810 0.728 0.890 1.000 0.942 0.899 0.952 0.847 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 14 13 15 17 16 18 19 20 - overlap 0.847 0.975 0.930 0.954 1.000 0.981 0.943 0.962 0.893 0.893 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 22 21 24 25 27 26 28 29 30 - overlap 0.719 0.666 0.734 0.999 0.969 0.962 0.960 0.999 0.933 0.790 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 32 33 34 35 36 37 38 39 - overlap 0.830 0.851 0.889 0.950 0.959 0.959 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7527 (Exact = 3.7500) - - - Task times cpu: 14.4s wall: 14.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.19 - Beta : 0.46 - Gamma : 0.33 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-B88 Exchange (T Yanai, DP Tew, NC Handy, Chem.Phys.Lett. 393, 51 (2004) doi:10.1016/j.cplett.2004.06.011) - - Range-Separation Parameters - --------------------------- - Alpha : 0.19 - Beta : 0.46 - Gamma : 0.33 - Short-Range HF : F - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 99.3 - Time prior to 1st pass: 99.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12774753 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6312.4807786174 -6.31D+03 1.13D-02 5.49D-01 101.5 - 6.20D-03 5.47D-01 - d= 0,ls=0.0,diis 2 -6312.4955197169 -1.47D-02 1.55D-03 9.64D-04 103.7 - 1.80D-03 3.66D-04 - d= 0,ls=0.0,diis 3 -6312.4958754363 -3.56D-04 5.29D-04 5.45D-05 105.9 - 4.17D-04 6.57D-05 - d= 0,ls=0.0,diis 4 -6312.4959038738 -2.84D-05 9.41D-05 1.54D-06 108.1 - 1.91D-04 1.00D-06 - d= 0,ls=0.0,diis 5 -6312.4959055102 -1.64D-06 2.07D-05 2.06D-08 110.2 - 5.13D-05 5.25D-08 - d= 0,ls=0.0,diis 6 -6312.4959055845 -7.43D-08 2.30D-06 2.74D-10 112.4 - 4.82D-06 5.57D-10 - - - Total DFT energy = -6312.495905584464 - One electron energy = -8691.275247117084 - Coulomb energy = 2542.144751766084 - Exchange-Corr. energy = -163.365410233464 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000081435 - - Total iterative time = 13.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.961370D+01 - MO Center= -1.2D-17, -3.9D-16, -5.2D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.942638 1 Sb dyy 27 -0.732480 1 Sb dzz - 22 -0.210158 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.314753D+00 - MO Center= 9.9D-17, -1.5D-16, -5.2D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.195288 1 Sb s 3 0.696511 1 Sb s - 2 -0.264534 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.867035D+00 - MO Center= 6.7D-16, -4.9D-16, 2.3D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.744636 1 Sb px 15 0.644260 1 Sb pz - 14 0.631483 1 Sb py 10 -0.441360 1 Sb px - 12 -0.381865 1 Sb pz 11 -0.374292 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.867035D+00 - MO Center= -4.6D-17, -9.6D-17, 4.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.822357 1 Sb px 15 -0.821409 1 Sb pz - 10 -0.487427 1 Sb px 12 0.486865 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.867035D+00 - MO Center= -1.8D-16, -7.5D-16, -3.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.975814 1 Sb py 11 -0.578384 1 Sb py - 15 -0.527770 1 Sb pz 13 -0.370905 1 Sb px - 12 0.312819 1 Sb pz 10 0.219843 1 Sb px - 8 -0.169442 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.424074D+00 - MO Center= -1.1D-16, 1.2D-15, 2.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.003304 1 Sb dyy 33 -0.797022 1 Sb dzz - 25 -0.369983 1 Sb dyy 27 0.293914 1 Sb dzz - 28 -0.206281 1 Sb dxx - - Vector 20 Occ=1.000000D+00 E=-1.424074D+00 - MO Center= -9.6D-17, 3.5D-16, -8.0D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.038388 1 Sb dxx 33 -0.696201 1 Sb dzz - 22 -0.382921 1 Sb dxx 31 -0.342186 1 Sb dyy - 27 0.256734 1 Sb dzz - - Vector 21 Occ=1.000000D+00 E=-1.424074D+00 - MO Center= -2.5D-15, 3.7D-15, 3.2D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.415480 1 Sb dxy 30 1.154321 1 Sb dxz - 23 -0.521979 1 Sb dxy 24 -0.425673 1 Sb dxz - 32 -0.153177 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.424074D+00 - MO Center= -3.2D-17, -2.4D-16, -1.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.817452 1 Sb dyz 26 -0.670212 1 Sb dyz - 30 0.260569 1 Sb dxz - - Vector 23 Occ=1.000000D+00 E=-1.424074D+00 - MO Center= 8.5D-16, -1.2D-15, 1.5D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.403477 1 Sb dxz 29 -1.164079 1 Sb dxy - 24 -0.517553 1 Sb dxz 23 0.429271 1 Sb dxy - 32 -0.211206 1 Sb dyz - - Vector 24 Occ=1.000000D+00 E=-5.664071D-01 - MO Center= -1.2D-15, -1.5D-14, 7.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.631562 1 Sb s 6 0.495609 1 Sb s - 4 0.489159 1 Sb s 3 0.229117 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.671571D-01 - MO Center= -2.0D-14, -8.7D-15, -8.3D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.730726 1 Sb px 18 -0.405972 1 Sb pz - 13 -0.368534 1 Sb px 17 -0.262323 1 Sb py - 19 -0.221545 1 Sb px 15 0.204748 1 Sb pz - 10 0.166741 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-2.671571D-01 - MO Center= -3.9D-15, -6.6D-15, -7.5D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.755677 1 Sb pz 15 -0.381118 1 Sb pz - 17 -0.322689 1 Sb py 16 0.303992 1 Sb px - 21 -0.229110 1 Sb pz 12 0.172434 1 Sb pz - 14 0.162744 1 Sb py 13 -0.153315 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-2.671571D-01 - MO Center= 1.1D-14, 4.6D-15, 5.8D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.771133 1 Sb py 14 -0.388913 1 Sb py - 16 0.375786 1 Sb px 20 -0.233796 1 Sb py - 13 -0.189524 1 Sb px 18 0.178118 1 Sb pz - 11 0.175961 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.440774D-01 - MO Center= 3.3D-13, -6.4D-14, 4.9D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.052983 1 Sb s 5 -1.906968 1 Sb s - 34 -1.262729 1 Sb dxx 37 -1.262729 1 Sb dyy - 39 -1.262729 1 Sb dzz 28 -0.503173 1 Sb dxx - 31 -0.503173 1 Sb dyy 33 -0.503173 1 Sb dzz - 4 -0.432315 1 Sb s 3 -0.349854 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.805367D-01 - MO Center= -9.9D-15, 9.5D-14, 4.8D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.337094 1 Sb py 17 1.199889 1 Sb py - 14 -0.407316 1 Sb py 11 0.176640 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.805367D-01 - MO Center= -3.2D-13, -3.1D-14, 7.7D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.338151 1 Sb px 16 1.200837 1 Sb px - 13 -0.407638 1 Sb px 10 0.176779 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.805367D-01 - MO Center= -2.6D-15, 3.0D-15, -5.6D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.342765 1 Sb pz 18 1.204978 1 Sb pz - 15 -0.409044 1 Sb pz 12 0.177389 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.890686D-01 - MO Center= 3.8D-15, 1.6D-14, -3.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.010646 1 Sb dyy 39 -0.727283 1 Sb dzz - 31 -0.332124 1 Sb dyy 34 -0.283363 1 Sb dxx - 33 0.239004 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 2.890686D-01 - MO Center= 1.7D-14, 2.2D-15, 5.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.003393 1 Sb dxx 39 -0.747096 1 Sb dzz - 28 -0.329741 1 Sb dxx 37 -0.256297 1 Sb dyy - 33 0.245515 1 Sb dzz - - Vector 34 Occ=0.000000D+00 E= 2.890686D-01 - MO Center= -4.0D-16, 3.2D-15, -4.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.607455 1 Sb dyz 36 0.601093 1 Sb dxz - 35 0.562186 1 Sb dxy 32 -0.528251 1 Sb dyz - 30 -0.197535 1 Sb dxz 29 -0.184749 1 Sb dxy - 26 0.178048 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.890686D-01 - MO Center= -2.8D-15, -2.7D-15, 2.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.337384 1 Sb dxz 35 -1.211126 1 Sb dxy - 30 -0.439498 1 Sb dxz 29 0.398007 1 Sb dxy - - Vector 36 Occ=0.000000D+00 E= 2.890686D-01 - MO Center= -2.8D-15, 2.7D-15, 2.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.215894 1 Sb dxy 36 1.054215 1 Sb dxz - 38 -0.819457 1 Sb dyz 29 -0.399574 1 Sb dxy - 30 -0.346442 1 Sb dxz 32 0.269294 1 Sb dyz - - Vector 37 Occ=0.000000D+00 E= 8.113084D-01 - MO Center= -1.6D-15, -6.2D-16, -7.1D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.763034 1 Sb s 34 -2.603369 1 Sb dxx - 37 -2.603369 1 Sb dyy 39 -2.603369 1 Sb dzz - 28 -1.054265 1 Sb dxx 31 -1.054265 1 Sb dyy - 33 -1.054265 1 Sb dzz 5 0.795347 1 Sb s - 4 -0.527670 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.961131D+01 - MO Center= -4.4D-16, 6.4D-17, 1.7D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.968028 1 Sb dxx 27 -0.670534 1 Sb dzz - 25 -0.297494 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.307675D+00 - MO Center= -2.6D-17, 1.1D-17, 2.0D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.188664 1 Sb s 3 0.696042 1 Sb s - 2 -0.264534 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.858736D+00 - MO Center= -8.1D-17, -7.9D-17, -6.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.114580 1 Sb pz 12 -0.660503 1 Sb pz - 13 -0.340962 1 Sb px 10 0.202055 1 Sb px - 9 -0.193492 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.858736D+00 - MO Center= 4.7D-16, 1.7D-16, -1.8D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.114364 1 Sb px 10 -0.660375 1 Sb px - 15 0.326454 1 Sb pz 7 -0.193455 1 Sb px - 12 -0.193457 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.858736D+00 - MO Center= 2.6D-16, 3.0D-16, 9.4D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.156106 1 Sb py 11 -0.685112 1 Sb py - 8 -0.200701 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.411030D+00 - MO Center= -7.4D-17, -1.0D-15, -4.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.802679 1 Sb dyz 26 -0.664464 1 Sb dyz - 33 0.199152 1 Sb dzz - - Vector 20 Occ=1.000000D+00 E=-1.411030D+00 - MO Center= 6.9D-17, 4.8D-20, -9.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.835408 1 Sb dxz 24 -0.676528 1 Sb dxz - 32 0.151356 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.411030D+00 - MO Center= 1.2D-16, 2.6D-16, 1.1D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.591085 1 Sb dxy 23 -0.586471 1 Sb dxy - 31 -0.489923 1 Sb dyy 33 0.412829 1 Sb dzz - 25 0.180585 1 Sb dyy 32 -0.171135 1 Sb dyz - 27 -0.152168 1 Sb dzz - - Vector 22 Occ=1.000000D+00 E=-1.411030D+00 - MO Center= -2.0D-17, -2.5D-16, 5.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.927859 1 Sb dxy 31 0.852459 1 Sb dyy - 33 -0.712314 1 Sb dzz 23 -0.342007 1 Sb dxy - 25 -0.314215 1 Sb dyy 27 0.262557 1 Sb dzz - 32 0.170049 1 Sb dyz - - Vector 23 Occ=1.000000D+00 E=-1.411030D+00 - MO Center= -5.6D-16, -2.0D-18, 2.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.043901 1 Sb dxx 33 -0.644425 1 Sb dzz - 31 -0.399477 1 Sb dyy 22 -0.384780 1 Sb dxx - 32 0.259873 1 Sb dyz 27 0.237534 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-4.320446D-01 - MO Center= -1.2D-15, -1.4D-16, 5.5D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.646308 1 Sb s 4 0.559550 1 Sb s - 6 0.532591 1 Sb s 3 0.240653 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-2.316119D-02 - MO Center= 1.5D-15, -2.9D-16, -7.3D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.636063 1 Sb pz 21 -0.433384 1 Sb pz - 15 -0.347442 1 Sb pz 17 0.186238 1 Sb py - 16 0.167743 1 Sb px 12 0.158086 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-2.316119D-02 - MO Center= -5.8D-16, -5.8D-15, -2.5D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.614376 1 Sb py 20 -0.418607 1 Sb py - 14 -0.335596 1 Sb py 18 -0.230489 1 Sb pz - 16 0.191875 1 Sb px 21 0.157045 1 Sb pz - 11 0.152696 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-2.316119D-02 - MO Center= 1.1D-15, 2.4D-15, -5.7D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.634385 1 Sb px 19 -0.432241 1 Sb px - 13 -0.346526 1 Sb px 17 -0.235068 1 Sb py - 20 0.160164 1 Sb py 10 0.157669 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.868940D-01 - MO Center= -8.5D-14, 3.9D-14, -2.9D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.211499 1 Sb s 5 -1.856536 1 Sb s - 34 -1.333293 1 Sb dxx 37 -1.333293 1 Sb dyy - 39 -1.333293 1 Sb dzz 28 -0.552938 1 Sb dxx - 31 -0.552938 1 Sb dyy 33 -0.552938 1 Sb dzz - 4 -0.479485 1 Sb s 3 -0.348758 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.275048D-01 - MO Center= 8.7D-16, -2.2D-14, -2.6D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.320250 1 Sb py 20 1.284185 1 Sb py - 14 -0.468925 1 Sb py 11 0.204443 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.275048D-01 - MO Center= -6.3D-14, -5.0D-15, 3.9D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.137985 1 Sb px 19 1.106899 1 Sb px - 18 -0.671850 1 Sb pz 21 -0.653497 1 Sb pz - 13 -0.404188 1 Sb px 15 0.238627 1 Sb pz - 10 0.176219 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.275048D-01 - MO Center= 1.5D-13, -1.2D-14, 2.5D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.137853 1 Sb pz 21 1.106771 1 Sb pz - 16 0.676755 1 Sb px 19 0.658269 1 Sb px - 15 -0.404141 1 Sb pz 13 -0.240369 1 Sb px - 12 0.176199 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.930051D-01 - MO Center= -6.3D-15, 2.2D-15, 2.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.035117 1 Sb dyy 39 -0.627552 1 Sb dzz - 34 -0.407564 1 Sb dxx 31 -0.326795 1 Sb dyy - 33 0.198123 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 3.930051D-01 - MO Center= 5.3D-15, 2.7D-17, 7.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.959942 1 Sb dxx 39 -0.832932 1 Sb dzz - 28 -0.303062 1 Sb dxx 33 0.262963 1 Sb dzz - - Vector 34 Occ=0.000000D+00 E= 3.930051D-01 - MO Center= 9.5D-16, 8.4D-16, -1.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.748901 1 Sb dxy 29 -0.552142 1 Sb dxy - 36 -0.427716 1 Sb dxz 23 0.185349 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.930051D-01 - MO Center= -5.4D-16, 2.6D-15, 1.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.622598 1 Sb dyz 36 -0.729204 1 Sb dxz - 32 -0.512267 1 Sb dyz 35 -0.313421 1 Sb dxy - 30 0.230215 1 Sb dxz 26 0.171963 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 3.930051D-01 - MO Center= -2.1D-16, -1.3D-16, 1.2D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.596282 1 Sb dxz 38 0.780238 1 Sb dyz - 30 -0.503959 1 Sb dxz 35 0.325434 1 Sb dxy - 32 -0.246327 1 Sb dyz 24 0.169174 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 8.654284D-01 - MO Center= -7.0D-18, 3.5D-16, -2.2D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.622615 1 Sb s 34 -2.569202 1 Sb dxx - 37 -2.569202 1 Sb dyy 39 -2.569202 1 Sb dzz - 28 -1.032906 1 Sb dxx 31 -1.032906 1 Sb dyy - 33 -1.032906 1 Sb dzz 5 0.816138 1 Sb s - 4 -0.515347 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 9 7 8 10 - overlap 1.000 1.000 0.873 0.905 0.957 1.000 0.868 0.731 0.858 0.891 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 17 16 18 22 23 - overlap 0.815 0.745 0.988 0.990 1.000 0.691 0.863 0.737 0.871 0.986 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 19 20 24 27 25 26 28 29 30 - overlap 0.710 0.955 0.764 1.000 0.933 0.778 0.833 1.000 0.987 0.862 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 32 33 36 34 35 37 38 39 - overlap 0.863 0.992 0.992 0.735 0.828 0.760 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7518 (Exact = 3.7500) - - - Task times cpu: 13.9s wall: 13.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.50 - Beta : 0.50 - Gamma : 0.30 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-LSD Exchange (T Yanai, DP Tew, NC Handy, Chem.Phys.Lett. 393, 51 (2004) doi:10.1016/j.cplett.2004.06.011) - - Range-Separation Parameters - --------------------------- - Alpha : 0.50 - Beta : 0.50 - Gamma : 0.30 - Short-Range HF : F - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 113.1 - Time prior to 1st pass: 113.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12774753 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6308.8737143288 -6.31D+03 9.77D-03 7.86D-01 115.1 - 4.51D-03 7.79D-01 - d= 0,ls=0.0,diis 2 -6308.8876644936 -1.40D-02 1.97D-03 1.05D-03 117.0 - 1.18D-03 1.55D-04 - d= 0,ls=0.0,diis 3 -6308.8882263511 -5.62D-04 7.08D-04 4.69D-05 118.9 - 6.06D-04 2.07D-05 - d= 0,ls=0.0,diis 4 -6308.8882791970 -5.28D-05 1.94D-04 3.35D-06 120.8 - 2.93D-04 2.97D-06 - d= 0,ls=0.0,diis 5 -6308.8882844207 -5.22D-06 4.41D-05 6.73D-08 122.7 - 1.04D-04 2.29D-07 - d= 0,ls=0.0,diis 6 -6308.8882847420 -3.21D-07 4.64D-06 1.61D-09 124.7 - 9.37D-06 1.83D-09 - - - Total DFT energy = -6308.888284741995 - One electron energy = -8691.307768830951 - Coulomb energy = 2542.179018643641 - Exchange-Corr. energy = -159.759534554685 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000076978 - - Total iterative time = 11.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.009641D+01 - MO Center= 2.4D-16, 3.5D-17, -8.1D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.926535 1 Sb dxx 27 -0.763857 1 Sb dzz - 25 -0.162678 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.629751D+00 - MO Center= 1.5D-16, -1.1D-17, 4.7D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.185615 1 Sb s 3 0.701274 1 Sb s - 2 -0.262508 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.121102D+00 - MO Center= -2.1D-16, 1.9D-16, 2.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.135342 1 Sb px 10 -0.672240 1 Sb px - 15 -0.269958 1 Sb pz 7 -0.196927 1 Sb px - 12 0.159843 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.121102D+00 - MO Center= -3.9D-16, -1.2D-16, -3.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.137877 1 Sb pz 12 -0.673740 1 Sb pz - 13 0.268235 1 Sb px 9 -0.197367 1 Sb pz - 10 -0.158823 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.121102D+00 - MO Center= 5.4D-17, -7.8D-17, -6.5D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.166498 1 Sb py 11 -0.690687 1 Sb py - 8 -0.202331 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.558211D+00 - MO Center= 5.3D-16, -1.1D-15, -5.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.281186 1 Sb dxy 30 0.948008 1 Sb dxz - 32 -0.912885 1 Sb dyz 23 -0.471514 1 Sb dxy - 24 -0.348895 1 Sb dxz 26 0.335969 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.558211D+00 - MO Center= -2.3D-17, 1.7D-16, -2.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.264190 1 Sb dxy 30 -1.240886 1 Sb dxz - 32 0.485890 1 Sb dyz 23 -0.465259 1 Sb dxy - 24 0.456683 1 Sb dxz 26 -0.178822 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.558211D+00 - MO Center= 2.2D-17, 7.1D-17, 2.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.517768 1 Sb dyz 30 0.967189 1 Sb dxz - 26 -0.558583 1 Sb dyz 29 0.366110 1 Sb dxy - 24 -0.355954 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.558211D+00 - MO Center= -1.1D-16, 1.8D-17, 2.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.060217 1 Sb dyy 28 -0.549408 1 Sb dxx - 33 -0.510809 1 Sb dzz 25 -0.390191 1 Sb dyy - 22 0.202198 1 Sb dxx 27 0.187993 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.558211D+00 - MO Center= -1.6D-16, 6.2D-18, -6.7D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.929175 1 Sb dzz 28 0.906952 1 Sb dxx - 27 0.341964 1 Sb dzz 22 -0.333785 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-6.489576D-01 - MO Center= -1.4D-16, 8.5D-16, -7.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.629227 1 Sb s 6 0.511211 1 Sb s - 4 0.456838 1 Sb s 3 0.225544 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.178675D-01 - MO Center= 8.7D-15, -2.6D-15, -6.9D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.800019 1 Sb px 13 -0.402909 1 Sb px - 18 -0.340604 1 Sb pz 19 -0.234050 1 Sb px - 10 0.182033 1 Sb px 15 0.171536 1 Sb pz - 17 0.152205 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-3.178675D-01 - MO Center= 2.6D-15, -1.8D-15, 6.5D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.802224 1 Sb pz 15 -0.404019 1 Sb pz - 16 0.301226 1 Sb px 21 -0.234695 1 Sb pz - 17 0.211913 1 Sb py 12 0.182535 1 Sb pz - 13 -0.151704 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-3.178675D-01 - MO Center= 4.7D-16, 2.5D-15, -1.0D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.843288 1 Sb py 14 -0.424700 1 Sb py - 20 -0.246708 1 Sb py 16 -0.220092 1 Sb px - 11 0.191878 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.785993D-01 - MO Center= -6.3D-14, 2.0D-14, 1.5D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.146974 1 Sb s 5 -1.902341 1 Sb s - 34 -1.306367 1 Sb dxx 37 -1.306367 1 Sb dyy - 39 -1.306367 1 Sb dzz 28 -0.515102 1 Sb dxx - 31 -0.515102 1 Sb dyy 33 -0.515102 1 Sb dzz - 4 -0.433426 1 Sb s 3 -0.350870 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.148814D-01 - MO Center= 1.1D-14, 1.7D-14, -1.4D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.336096 1 Sb pz 18 1.192926 1 Sb pz - 15 -0.404304 1 Sb pz 12 0.175044 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.148814D-01 - MO Center= 1.3D-14, -2.9D-14, -4.2D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.295031 1 Sb py 17 1.156262 1 Sb py - 14 -0.391878 1 Sb py 19 -0.365332 1 Sb px - 16 -0.326185 1 Sb px 11 0.169664 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.148814D-01 - MO Center= 6.0D-14, 1.7D-15, 7.2D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.287397 1 Sb px 16 1.149446 1 Sb px - 13 -0.389568 1 Sb px 20 0.359025 1 Sb py - 17 0.320553 1 Sb py 10 0.168664 1 Sb px - 21 0.159442 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.353693D-01 - MO Center= -3.8D-14, -3.2D-15, 3.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.930690 1 Sb dxx 37 -0.872449 1 Sb dyy - 28 -0.304632 1 Sb dxx 31 0.285569 1 Sb dyy - - Vector 33 Occ=0.000000D+00 E= 3.353693D-01 - MO Center= 5.2D-15, -4.3D-16, -1.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.041042 1 Sb dzz 37 -0.570959 1 Sb dyy - 34 -0.470083 1 Sb dxx 33 -0.340753 1 Sb dzz - 31 0.186886 1 Sb dyy 28 0.153867 1 Sb dxx - - Vector 34 Occ=0.000000D+00 E= 3.353693D-01 - MO Center= 2.2D-15, -1.1D-15, 6.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.341661 1 Sb dyz 36 -1.121787 1 Sb dxz - 35 -0.450582 1 Sb dxy 32 -0.439151 1 Sb dyz - 30 0.367182 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 3.353693D-01 - MO Center= -1.1D-15, -5.2D-15, -1.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.231740 1 Sb dxy 38 1.065811 1 Sb dyz - 36 0.779967 1 Sb dxz 29 -0.403171 1 Sb dxy - 32 -0.348860 1 Sb dyz 30 -0.255298 1 Sb dxz - - Vector 36 Occ=0.000000D+00 E= 3.353693D-01 - MO Center= -1.7D-15, 2.0D-15, -2.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.241482 1 Sb dxy 36 -1.180986 1 Sb dxz - 38 -0.570507 1 Sb dyz 29 -0.406360 1 Sb dxy - 30 0.386559 1 Sb dxz 32 0.186738 1 Sb dyz - - Vector 37 Occ=0.000000D+00 E= 8.753684D-01 - MO Center= -5.1D-16, -1.6D-16, 1.8D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.705248 1 Sb s 34 -2.598700 1 Sb dxx - 37 -2.598700 1 Sb dyy 39 -2.598700 1 Sb dzz - 28 -1.095492 1 Sb dxx 31 -1.095492 1 Sb dyy - 33 -1.095492 1 Sb dzz 5 0.874264 1 Sb s - 4 -0.605267 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.009363D+01 - MO Center= 1.0D-17, -1.0D-16, -1.1D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.959301 1 Sb dxx 27 -0.695692 1 Sb dzz - 25 -0.263609 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.619893D+00 - MO Center= -9.1D-17, -1.5D-16, -1.0D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.177070 1 Sb s 3 0.700636 1 Sb s - 2 -0.262432 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.109031D+00 - MO Center= -2.4D-16, 1.5D-16, -1.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.893980 1 Sb px 15 -0.738931 1 Sb pz - 10 -0.529295 1 Sb px 12 0.437495 1 Sb pz - 7 -0.155056 1 Sb px 14 0.154878 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.109031D+00 - MO Center= 4.7D-16, 5.3D-16, 6.2D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.881548 1 Sb pz 13 0.660173 1 Sb px - 12 -0.521934 1 Sb pz 14 0.395285 1 Sb py - 10 -0.390866 1 Sb px 11 -0.234035 1 Sb py - 9 -0.152899 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.109031D+00 - MO Center= 6.6D-18, 4.7D-16, -1.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.090398 1 Sb py 11 -0.645587 1 Sb py - 13 -0.366301 1 Sb px 10 0.216874 1 Sb px - 15 -0.214618 1 Sb pz 8 -0.189123 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.544058D+00 - MO Center= -3.3D-17, -1.9D-16, 2.4D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.957643 1 Sb dyy 33 -0.873944 1 Sb dzz - 25 -0.352270 1 Sb dyy 27 0.321481 1 Sb dzz - 30 0.169496 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.544058D+00 - MO Center= -1.9D-16, 2.1D-17, 8.8D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.061554 1 Sb dxx 33 -0.600392 1 Sb dzz - 31 -0.461162 1 Sb dyy 22 -0.390493 1 Sb dxx - 27 0.220855 1 Sb dzz 25 0.169639 1 Sb dyy - - Vector 21 Occ=1.000000D+00 E=-1.544058D+00 - MO Center= -4.1D-19, -1.9D-16, 1.4D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.776981 1 Sb dxy 23 -0.653664 1 Sb dxy - 32 -0.460339 1 Sb dyz 30 -0.187165 1 Sb dxz - 26 0.169336 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.544058D+00 - MO Center= -3.0D-17, -8.6D-18, -1.3D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.764412 1 Sb dyz 26 -0.649040 1 Sb dyz - 29 0.421512 1 Sb dxy 30 -0.336749 1 Sb dxz - 23 -0.155053 1 Sb dxy - - Vector 23 Occ=1.000000D+00 E=-1.544058D+00 - MO Center= -8.3D-16, 2.6D-17, 5.3D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.795258 1 Sb dxz 24 -0.660387 1 Sb dxz - 32 0.281998 1 Sb dyz 29 0.263018 1 Sb dxy - - Vector 24 Occ=1.000000D+00 E=-4.733104D-01 - MO Center= 9.2D-16, 1.5D-16, 4.5D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.637737 1 Sb s 6 0.548050 1 Sb s - 4 0.529451 1 Sb s 3 0.236454 1 Sb s - - Vector 25 Occ=0.000000D+00 E= 1.354188D-02 - MO Center= 5.3D-16, 6.1D-16, 1.9D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.566064 1 Sb pz 21 -0.537853 1 Sb pz - 15 -0.327425 1 Sb pz 16 0.151132 1 Sb px - - Vector 26 Occ=0.000000D+00 E= 1.354188D-02 - MO Center= -1.9D-15, -4.2D-18, -2.9D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.579883 1 Sb py 20 -0.550983 1 Sb py - 14 -0.335418 1 Sb py 11 0.153113 1 Sb py - - Vector 27 Occ=0.000000D+00 E= 1.354188D-02 - MO Center= 2.4D-15, -2.3D-16, 3.0D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.561943 1 Sb px 19 -0.533937 1 Sb px - 13 -0.325041 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 2.134233D-01 - MO Center= -2.5D-14, 6.9D-15, -3.3D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.320320 1 Sb s 5 -1.854042 1 Sb s - 34 -1.384170 1 Sb dxx 37 -1.384170 1 Sb dyy - 39 -1.384170 1 Sb dzz 28 -0.563242 1 Sb dxx - 31 -0.563242 1 Sb dyy 33 -0.563242 1 Sb dzz - 4 -0.474478 1 Sb s 3 -0.349390 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.663635D-01 - MO Center= 2.9D-15, -9.2D-15, -1.1D-15, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.309185 1 Sb py 20 1.195736 1 Sb py - 14 -0.474694 1 Sb py 16 -0.375642 1 Sb px - 19 -0.343090 1 Sb px 11 0.207254 1 Sb py - 18 0.155941 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.663635D-01 - MO Center= 7.5D-15, 2.4D-15, -3.3D-15, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.232949 1 Sb px 19 1.126106 1 Sb px - 13 -0.447052 1 Sb px 18 -0.440661 1 Sb pz - 17 0.406256 1 Sb py 21 -0.402475 1 Sb pz - 20 0.371052 1 Sb py 10 0.195185 1 Sb px - 15 0.159778 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 2.663635D-01 - MO Center= 1.3D-14, -4.4D-16, 3.4D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.288755 1 Sb pz 21 1.177077 1 Sb pz - 15 -0.467287 1 Sb pz 16 0.467032 1 Sb px - 19 0.426561 1 Sb px 12 0.204020 1 Sb pz - 13 -0.169340 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 4.428416D-01 - MO Center= -2.8D-15, -4.5D-16, -8.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.042740 1 Sb dxx 39 -0.537832 1 Sb dzz - 37 -0.504909 1 Sb dyy 28 -0.325998 1 Sb dxx - 33 0.168146 1 Sb dzz 31 0.157853 1 Sb dyy - - Vector 33 Occ=0.000000D+00 E= 4.428416D-01 - MO Center= 4.7D-17, -9.5D-17, 7.4D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.912544 1 Sb dyy 39 -0.893536 1 Sb dzz - 31 -0.285294 1 Sb dyy 33 0.279351 1 Sb dzz - - Vector 34 Occ=0.000000D+00 E= 4.428416D-01 - MO Center= 2.0D-15, -2.1D-16, -3.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.274708 1 Sb dxz 35 1.245829 1 Sb dxy - 30 0.398520 1 Sb dxz 29 -0.389491 1 Sb dxy - 38 -0.293322 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 4.428416D-01 - MO Center= 3.1D-16, 9.4D-16, 1.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.301020 1 Sb dxy 36 1.165751 1 Sb dxz - 38 0.459759 1 Sb dyz 29 -0.406746 1 Sb dxy - 30 -0.364456 1 Sb dxz - - Vector 36 Occ=0.000000D+00 E= 4.428416D-01 - MO Center= -7.5D-17, -4.6D-16, 2.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.722089 1 Sb dyz 32 -0.538387 1 Sb dyz - 36 -0.528349 1 Sb dxz 26 0.180202 1 Sb dyz - 30 0.165181 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 9.205161D-01 - MO Center= 1.4D-16, 3.6D-16, -2.0D-17, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.548370 1 Sb s 34 -2.561732 1 Sb dxx - 37 -2.561732 1 Sb dyy 39 -2.561732 1 Sb dzz - 28 -1.081175 1 Sb dxx 31 -1.081175 1 Sb dyy - 33 -1.081175 1 Sb dzz 5 0.911555 1 Sb s - 4 -0.606436 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 3 6 7 8 9 10 - overlap 1.000 1.000 0.807 0.682 0.694 1.000 0.968 0.704 0.734 0.809 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 21 21 - overlap 0.924 0.868 0.990 0.988 1.000 0.879 0.853 0.905 0.743 0.665 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 19 20 24 27 25 26 28 31 29 - overlap 0.739 0.890 0.891 1.000 0.963 0.928 0.937 1.000 0.874 0.970 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 32 33 36 35 34 37 38 39 - overlap 0.878 0.884 0.884 0.908 0.920 0.987 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7519 (Exact = 3.7500) - - - Task times cpu: 12.2s wall: 12.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 FT97 B Exchange (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 126.5 - Time prior to 1st pass: 126.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6312.7186006916 -6.31D+03 1.52D-02 4.70D-01 129.3 - 7.74D-03 4.74D-01 - d= 0,ls=0.0,diis 2 -6312.7310503836 -1.24D-02 6.71D-03 2.59D-03 132.1 - 5.33D-03 1.28D-03 - d= 0,ls=0.0,diis 3 -6312.7322427438 -1.19D-03 2.42D-03 1.28D-03 134.9 - 1.86D-03 8.72D-04 - d= 0,ls=0.0,diis 4 -6312.7330359085 -7.93D-04 1.50D-04 2.07D-06 137.6 - 1.07D-04 1.00D-06 - d= 0,ls=0.0,diis 5 -6312.7330379263 -2.02D-06 7.29D-06 7.05D-09 140.4 - 8.26D-06 3.07D-09 - d= 0,ls=0.0,diis 6 -6312.7330379327 -6.39D-09 9.48D-08 1.05D-12 143.2 - 9.84D-08 3.47D-13 - - - Total DFT energy = -6312.733037932666 - One electron energy = -8691.045933705207 - Coulomb energy = 2541.908863680213 - Exchange-Corr. energy = -163.595967907672 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000090919 - - Total iterative time = 16.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.919939D+01 - MO Center= 1.4D-16, 2.4D-17, -2.3D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.879694 1 Sb dxx 27 -0.835842 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.028582D+00 - MO Center= -6.4D-16, 4.3D-16, -1.0D-15, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.193758 1 Sb s 3 0.694055 1 Sb s - 2 -0.265507 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.617396D+00 - MO Center= -5.4D-16, 1.8D-16, -4.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.920493 1 Sb pz 14 0.666592 1 Sb py - 12 -0.546075 1 Sb pz 11 -0.395450 1 Sb py - 13 -0.278832 1 Sb px 10 0.165415 1 Sb px - 9 -0.160029 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.617396D+00 - MO Center= -5.1D-16, 1.8D-16, -6.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.851683 1 Sb py 13 0.691476 1 Sb px - 11 -0.505254 1 Sb py 10 -0.410212 1 Sb px - 15 -0.407303 1 Sb pz 12 0.241629 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.617396D+00 - MO Center= 4.6D-16, -3.0D-16, 1.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.901950 1 Sb px 15 0.596822 1 Sb pz - 10 -0.535074 1 Sb px 14 -0.446867 1 Sb py - 12 -0.354060 1 Sb pz 11 0.265100 1 Sb py - 7 -0.156805 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.255921D+00 - MO Center= -1.2D-17, 8.7D-18, 6.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.609220 1 Sb dyz 29 0.828159 1 Sb dxy - 26 -0.594675 1 Sb dyz 23 -0.306040 1 Sb dxy - 30 -0.307414 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.255921D+00 - MO Center= -1.7D-16, 9.2D-17, 1.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.451505 1 Sb dxy 30 0.973659 1 Sb dxz - 32 -0.561197 1 Sb dyz 23 -0.536393 1 Sb dxy - 24 -0.359808 1 Sb dxz 26 0.207386 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.255921D+00 - MO Center= 2.3D-16, -2.4D-17, 1.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.521748 1 Sb dxz 29 -0.759434 1 Sb dxy - 32 0.680208 1 Sb dyz 24 -0.562351 1 Sb dxz - 23 0.280643 1 Sb dxy 26 -0.251366 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.255921D+00 - MO Center= 3.2D-16, 1.4D-16, -1.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.020371 1 Sb dyy 28 -0.751034 1 Sb dxx - 25 -0.377070 1 Sb dyy 22 0.277539 1 Sb dxx - 33 -0.269337 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.255921D+00 - MO Center= 3.4D-16, -9.8D-18, 5.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.025113 1 Sb dzz 28 -0.745250 1 Sb dxx - 27 -0.378823 1 Sb dzz 31 -0.279863 1 Sb dyy - 22 0.275401 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.314040D-01 - MO Center= -1.3D-14, 6.0D-15, -2.5D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.657921 1 Sb s 4 0.511797 1 Sb s - 6 0.413190 1 Sb s 3 0.235779 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.786627D-01 - MO Center= -3.4D-15, -1.1D-14, -1.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.828040 1 Sb py 14 -0.418781 1 Sb py - 20 -0.269470 1 Sb py 18 -0.239846 1 Sb pz - 11 0.189664 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-1.786627D-01 - MO Center= -6.0D-15, 1.8D-14, 9.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.828130 1 Sb pz 15 -0.418827 1 Sb pz - 21 -0.269499 1 Sb pz 17 0.240481 1 Sb py - 12 0.189684 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-1.786627D-01 - MO Center= 9.7D-14, 1.0D-14, -2.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.861888 1 Sb px 13 -0.435900 1 Sb px - 19 -0.280485 1 Sb px 10 0.197417 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 9.023552D-02 - MO Center= -1.7D-13, 1.7D-13, -1.3D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.915654 1 Sb s 5 -1.917419 1 Sb s - 34 -1.196861 1 Sb dxx 37 -1.196861 1 Sb dyy - 39 -1.196861 1 Sb dzz 28 -0.474134 1 Sb dxx - 31 -0.474134 1 Sb dyy 33 -0.474134 1 Sb dzz - 4 -0.405234 1 Sb s 3 -0.345689 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.252430D-01 - MO Center= -6.2D-15, -1.4D-13, -1.6D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.330610 1 Sb py 17 1.206469 1 Sb py - 14 -0.410848 1 Sb py 11 0.178440 1 Sb py - 21 0.157028 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.252430D-01 - MO Center= 2.0D-13, -2.2D-14, 7.3D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.263678 1 Sb px 16 1.145781 1 Sb px - 21 0.435428 1 Sb pz 18 0.394804 1 Sb pz - 13 -0.390181 1 Sb px 10 0.169464 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.252430D-01 - MO Center= -2.8D-14, 1.1D-14, 9.6D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.259109 1 Sb pz 18 1.141639 1 Sb pz - 19 -0.445308 1 Sb px 16 -0.403762 1 Sb px - 15 -0.388770 1 Sb pz 12 0.168851 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.097822D-01 - MO Center= 6.4D-15, -3.3D-17, 3.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.649055 1 Sb dxz 30 -0.542653 1 Sb dxz - 37 -0.349666 1 Sb dyy 39 0.328419 1 Sb dzz - 38 0.284016 1 Sb dyz 24 0.183275 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 2.097822D-01 - MO Center= 1.8D-14, 1.2D-15, -7.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.978339 1 Sb dyy 36 0.587112 1 Sb dxz - 34 -0.525636 1 Sb dxx 39 -0.452703 1 Sb dzz - 31 -0.321941 1 Sb dyy 30 -0.193200 1 Sb dxz - 28 0.172970 1 Sb dxx 35 -0.154402 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.097822D-01 - MO Center= 3.8D-15, -3.6D-15, 8.8D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.741910 1 Sb dxy 29 -0.573208 1 Sb dxy - 38 0.450936 1 Sb dyz 23 0.193595 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.097822D-01 - MO Center= -2.2D-14, -3.4D-14, -1.5D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.555672 1 Sb dyz 32 -0.511923 1 Sb dyz - 35 -0.432291 1 Sb dxy 36 -0.412545 1 Sb dxz - 39 0.359376 1 Sb dzz 34 -0.335064 1 Sb dxx - 26 0.172897 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 2.097822D-01 - MO Center= -7.9D-14, -1.3D-15, 9.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.832656 1 Sb dxx 39 -0.803132 1 Sb dzz - 38 0.735648 1 Sb dyz 28 -0.274001 1 Sb dxx - 33 0.264286 1 Sb dzz 32 -0.242079 1 Sb dyz - 36 0.159282 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 7.188291D-01 - MO Center= 2.7D-15, 1.6D-15, -1.5D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.857995 1 Sb s 34 -2.617349 1 Sb dxx - 37 -2.617349 1 Sb dyy 39 -2.617349 1 Sb dzz - 28 -1.021490 1 Sb dxx 31 -1.021490 1 Sb dyy - 33 -1.021490 1 Sb dzz 5 0.709941 1 Sb s - 4 -0.460389 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.919729D+01 - MO Center= 4.4D-17, 3.4D-18, -1.8D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.979665 1 Sb dzz 25 -0.612990 1 Sb dyy - 22 -0.366675 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.024042D+00 - MO Center= -9.4D-16, -2.0D-16, -1.4D-15, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.185972 1 Sb s 3 0.693435 1 Sb s - 2 -0.265472 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.612531D+00 - MO Center= -4.4D-16, 3.9D-16, -6.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.731525 1 Sb py 15 -0.705764 1 Sb pz - 13 0.582263 1 Sb px 11 -0.433832 1 Sb py - 12 0.418555 1 Sb pz 10 -0.345312 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.612531D+00 - MO Center= -3.4D-16, 1.2D-15, 1.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.841158 1 Sb pz 14 0.815287 1 Sb py - 12 -0.498850 1 Sb pz 11 -0.483508 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.612531D+00 - MO Center= 8.8D-16, -4.1D-16, 1.4D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.016469 1 Sb px 10 -0.602819 1 Sb px - 14 -0.415259 1 Sb py 15 0.408182 1 Sb pz - 11 0.246270 1 Sb py 12 -0.242073 1 Sb pz - 7 -0.176644 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.245240D+00 - MO Center= -1.2D-17, 9.5D-17, 2.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.292015 1 Sb dxz 29 1.062666 1 Sb dxy - 32 -0.771172 1 Sb dyz 24 -0.477248 1 Sb dxz - 23 -0.392530 1 Sb dxy 26 0.284858 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.245240D+00 - MO Center= 2.6D-16, -3.6D-16, 3.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.405593 1 Sb dxy 30 -1.187129 1 Sb dxz - 23 -0.519202 1 Sb dxy 24 0.438505 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.245240D+00 - MO Center= 2.6D-16, 4.2D-17, 5.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.672509 1 Sb dyz 26 -0.617796 1 Sb dyz - 30 0.561094 1 Sb dxz 29 0.530814 1 Sb dxy - 24 -0.207258 1 Sb dxz 23 -0.196074 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.245240D+00 - MO Center= 3.2D-16, -9.0D-17, 3.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.033463 1 Sb dxx 33 -0.734610 1 Sb dzz - 22 -0.381743 1 Sb dxx 31 -0.298853 1 Sb dyy - 27 0.271352 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.245240D+00 - MO Center= 8.3D-17, -1.7D-16, 2.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.019605 1 Sb dyy 33 -0.768292 1 Sb dzz - 25 -0.376625 1 Sb dyy 27 0.283794 1 Sb dzz - 28 -0.251313 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-3.384416D-01 - MO Center= -2.2D-15, 4.0D-15, -1.8D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.641699 1 Sb s 4 0.575800 1 Sb s - 6 0.557327 1 Sb s 3 0.241938 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-8.214846D-02 - MO Center= -3.3D-14, -1.1D-15, 1.6D-14, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.722812 1 Sb py 14 -0.376470 1 Sb py - 20 -0.345577 1 Sb py 16 -0.285942 1 Sb px - 11 0.170711 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-8.214846D-02 - MO Center= 1.8D-15, -1.4D-15, 3.0D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.775837 1 Sb pz 15 -0.404087 1 Sb pz - 21 -0.370928 1 Sb pz 12 0.183234 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-8.214846D-02 - MO Center= -4.3D-15, 2.2D-15, -7.8D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.721813 1 Sb px 13 -0.375949 1 Sb px - 19 -0.345099 1 Sb px 17 0.284719 1 Sb py - 10 0.170475 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.367769D-01 - MO Center= -8.0D-14, 3.3D-14, -8.7D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.088896 1 Sb s 5 -1.866115 1 Sb s - 34 -1.278415 1 Sb dxx 37 -1.278415 1 Sb dyy - 39 -1.278415 1 Sb dzz 28 -0.539413 1 Sb dxx - 31 -0.539413 1 Sb dyy 33 -0.539413 1 Sb dzz - 4 -0.485150 1 Sb s 3 -0.350386 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.699477D-01 - MO Center= -2.9D-15, -1.6D-14, 2.3D-15, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.290057 1 Sb py 17 1.244321 1 Sb py - 14 -0.431893 1 Sb py 19 0.275671 1 Sb px - 16 0.265898 1 Sb px 11 0.187892 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.699477D-01 - MO Center= -4.0D-15, 1.8D-15, 8.9D-14, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.318773 1 Sb pz 18 1.272019 1 Sb pz - 15 -0.441507 1 Sb pz 12 0.192075 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.699477D-01 - MO Center= 8.4D-14, -1.8D-14, 3.1D-15, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.289646 1 Sb px 16 1.243925 1 Sb px - 13 -0.431756 1 Sb px 20 -0.275646 1 Sb py - 17 -0.265874 1 Sb py 10 0.187832 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.190405D-01 - MO Center= 1.2D-14, 2.9D-14, 4.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.974432 1 Sb dxx 37 -0.576267 1 Sb dyy - 35 0.486761 1 Sb dxy 39 -0.398165 1 Sb dzz - 28 -0.309422 1 Sb dxx 36 -0.295247 1 Sb dxz - 38 -0.241362 1 Sb dyz 31 0.182988 1 Sb dyy - 29 -0.154566 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 3.190405D-01 - MO Center= -1.1D-15, -8.1D-15, 1.8D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.851714 1 Sb dxz 39 -0.766771 1 Sb dzz - 38 -0.713033 1 Sb dyz 37 0.627570 1 Sb dyy - 30 -0.270454 1 Sb dxz 33 0.243481 1 Sb dzz - 32 0.226417 1 Sb dyz 31 -0.199279 1 Sb dyy - 35 -0.162754 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 3.190405D-01 - MO Center= 2.4D-15, -4.3D-15, 5.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.557004 1 Sb dxz 30 -0.494412 1 Sb dxz - 38 0.457887 1 Sb dyz 37 -0.446647 1 Sb dyy - 39 0.306204 1 Sb dzz 24 0.166394 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 3.190405D-01 - MO Center= 1.4D-15, -1.5D-14, -2.3D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.572965 1 Sb dyz 32 -0.499480 1 Sb dyz - 39 -0.493548 1 Sb dzz 37 0.341035 1 Sb dyy - 26 0.168100 1 Sb dyz 33 0.156721 1 Sb dzz - 34 0.152513 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 3.190405D-01 - MO Center= 2.4D-14, -6.5D-15, -1.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.727754 1 Sb dxy 29 -0.548632 1 Sb dxy - 34 -0.275076 1 Sb dxx 37 0.214056 1 Sb dyy - 23 0.184642 1 Sb dxy - - Vector 37 Occ=0.000000D+00 E= 7.900395D-01 - MO Center= 1.1D-15, 2.9D-16, -1.7D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.700384 1 Sb s 34 -2.576886 1 Sb dxx - 37 -2.576886 1 Sb dyy 39 -2.576886 1 Sb dzz - 28 -0.985636 1 Sb dxx 31 -0.985636 1 Sb dyy - 33 -0.985636 1 Sb dzz 5 0.720522 1 Sb s - 4 -0.425042 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 9 7 8 10 - overlap 1.000 1.000 0.804 0.890 0.695 1.000 0.997 0.894 0.894 0.787 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 13 14 15 17 16 18 21 19 - overlap 0.814 0.949 0.745 0.752 1.000 0.962 0.958 0.982 0.875 0.956 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 23 22 24 25 26 27 28 29 31 - overlap 0.861 0.851 0.851 1.000 0.898 0.944 0.933 1.000 0.978 0.945 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 34 33 36 33 35 37 38 39 - overlap 0.944 0.986 0.678 0.927 0.633 0.660 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7516 (Exact = 3.7500) - - - Task times cpu: 18.5s wall: 18.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 GILL Exchange (PMW Gill, Mol.Phys. 89, 433 (1996) doi:10.1080/002689796173813) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 145.0 - Time prior to 1st pass: 145.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6313.2303175322 -6.31D+03 1.63D-02 9.13D-01 147.8 - 9.50D-03 9.16D-01 - d= 0,ls=0.0,diis 2 -6313.2454707391 -1.52D-02 7.27D-03 3.28D-03 150.6 - 4.26D-03 1.60D-03 - d= 0,ls=0.0,diis 3 -6313.2470209046 -1.55D-03 2.44D-03 1.41D-03 153.3 - 1.52D-03 9.92D-04 - d= 0,ls=0.0,diis 4 -6313.2478275714 -8.07D-04 1.41D-04 2.41D-06 156.1 - 6.97D-05 1.26D-06 - d= 0,ls=0.0,diis 5 -6313.2478296091 -2.04D-06 5.35D-06 1.89D-09 158.8 - 6.55D-06 5.55D-10 - d= 0,ls=0.0,diis 6 -6313.2478296111 -2.00D-09 4.45D-07 2.39D-11 161.6 - 3.71D-07 2.30D-11 - - - Total DFT energy = -6313.247829611098 - One electron energy = -8691.460411937094 - Coulomb energy = 2542.327643717630 - Exchange-Corr. energy = -164.115061391633 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000086797 - - Total iterative time = 16.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.924109D+01 - MO Center= -2.8D-16, -4.9D-18, 6.6D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.878289 1 Sb dxx 27 -0.839167 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.028638D+00 - MO Center= 8.2D-16, 5.0D-16, 3.5D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.200499 1 Sb s 3 0.695072 1 Sb s - 2 -0.265929 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.621787D+00 - MO Center= 1.5D-16, 2.2D-16, 1.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.141625 1 Sb pz 12 -0.677370 1 Sb pz - 14 0.256885 1 Sb py 9 -0.198513 1 Sb pz - 11 -0.152420 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.621787D+00 - MO Center= 4.5D-16, -3.4D-17, -4.2D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.130130 1 Sb py 11 -0.670549 1 Sb py - 15 -0.254131 1 Sb pz 8 -0.196514 1 Sb py - 13 -0.165902 1 Sb px 12 0.150785 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.621787D+00 - MO Center= -5.2D-16, 4.1D-16, 2.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.158350 1 Sb px 10 -0.687293 1 Sb px - 7 -0.201421 1 Sb px 14 0.161605 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.263305D+00 - MO Center= -1.9D-16, -1.7D-16, -3.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.568203 1 Sb dyz 29 0.945830 1 Sb dxy - 26 -0.579127 1 Sb dyz 23 -0.349289 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.263305D+00 - MO Center= 3.2D-17, -5.4D-16, -1.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.555129 1 Sb dxy 32 -0.926830 1 Sb dyz - 23 -0.574299 1 Sb dxy 26 0.342272 1 Sb dyz - 30 0.302041 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.263305D+00 - MO Center= -6.8D-16, -9.3D-17, -6.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.785339 1 Sb dxz 24 -0.659314 1 Sb dxz - 29 -0.226448 1 Sb dxy 32 0.211796 1 Sb dyz - 33 0.158960 1 Sb dzz - - Vector 22 Occ=1.000000D+00 E=-1.263305D+00 - MO Center= 7.1D-16, -4.9D-16, -7.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.042260 1 Sb dzz 28 -0.606610 1 Sb dxx - 31 -0.435650 1 Sb dyy 27 -0.384900 1 Sb dzz - 30 -0.266307 1 Sb dxz 22 0.224017 1 Sb dxx - 25 0.160883 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.263305D+00 - MO Center= -8.9D-16, -1.9D-15, 2.1D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 -0.955261 1 Sb dyy 28 0.868621 1 Sb dxx - 25 0.352772 1 Sb dyy 22 -0.320776 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.364933D-01 - MO Center= 1.9D-14, 1.1D-14, 2.1D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.659196 1 Sb s 4 0.522525 1 Sb s - 6 0.424735 1 Sb s 3 0.237733 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.821444D-01 - MO Center= 6.3D-15, 5.6D-15, -5.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.859046 1 Sb pz 15 -0.433577 1 Sb pz - 21 -0.271312 1 Sb pz 12 0.196373 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-1.821444D-01 - MO Center= 9.8D-15, -1.7D-16, -4.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.863088 1 Sb py 14 -0.435617 1 Sb py - 20 -0.272588 1 Sb py 11 0.197297 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-1.821444D-01 - MO Center= -2.4D-15, 1.8D-14, -7.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.861614 1 Sb px 13 -0.434873 1 Sb px - 19 -0.272123 1 Sb px 10 0.196960 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 8.476290D-02 - MO Center= 2.3D-14, 2.5D-14, 2.0D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.880328 1 Sb s 5 -1.921244 1 Sb s - 34 -1.180573 1 Sb dxx 37 -1.180573 1 Sb dyy - 39 -1.180573 1 Sb dzz 28 -0.466893 1 Sb dxx - 31 -0.466893 1 Sb dyy 33 -0.466893 1 Sb dzz - 4 -0.399692 1 Sb s 3 -0.345351 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.263853D-01 - MO Center= -1.5D-14, -3.8D-14, 3.5D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.265094 1 Sb py 17 1.142014 1 Sb py - 19 0.448534 1 Sb px 16 0.404896 1 Sb px - 14 -0.388287 1 Sb py 11 0.168640 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.263853D-01 - MO Center= -3.6D-14, 1.3D-14, -2.9D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.265664 1 Sb px 16 1.142529 1 Sb px - 20 -0.447981 1 Sb py 17 -0.404398 1 Sb py - 13 -0.388462 1 Sb px 10 0.168716 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.263853D-01 - MO Center= 1.5D-14, 7.2D-14, -2.3D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.342033 1 Sb pz 18 1.211468 1 Sb pz - 15 -0.411901 1 Sb pz 12 0.178896 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.077124D-01 - MO Center= -1.6D-15, -1.3D-15, -3.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.992459 1 Sb dyy 39 -0.586942 1 Sb dzz - 34 -0.405517 1 Sb dxx 35 -0.380397 1 Sb dxy - 31 -0.326258 1 Sb dyy 36 -0.260959 1 Sb dxz - 38 -0.246204 1 Sb dyz 33 0.192950 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 2.077124D-01 - MO Center= -6.8D-15, -9.9D-15, -2.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 -0.856946 1 Sb dyz 34 0.808678 1 Sb dxx - 39 -0.599030 1 Sb dzz 35 -0.590077 1 Sb dxy - 32 0.281710 1 Sb dyz 28 -0.265843 1 Sb dxx - 36 0.255360 1 Sb dxz 37 -0.209648 1 Sb dyy - 33 0.196923 1 Sb dzz 29 0.193980 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.077124D-01 - MO Center= -9.0D-15, 8.7D-16, 1.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.640764 1 Sb dxz 30 -0.539380 1 Sb dxz - 34 -0.343772 1 Sb dxx 38 -0.328053 1 Sb dyz - 35 -0.304964 1 Sb dxy 39 0.231029 1 Sb dzz - 24 0.182050 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.077124D-01 - MO Center= -4.7D-15, -1.1D-14, -6.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.577774 1 Sb dxy 29 -0.518673 1 Sb dxy - 36 0.475040 1 Sb dxz 39 -0.426278 1 Sb dzz - 34 0.224672 1 Sb dxx 37 0.201606 1 Sb dyy - 23 0.175061 1 Sb dxy 30 -0.156163 1 Sb dxz - - Vector 36 Occ=0.000000D+00 E= 2.077124D-01 - MO Center= -1.4D-15, -8.2D-14, 5.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.535615 1 Sb dyz 32 -0.504814 1 Sb dyz - 36 0.458455 1 Sb dxz 35 -0.431266 1 Sb dxy - 39 -0.385565 1 Sb dzz 34 0.316266 1 Sb dxx - 26 0.170383 1 Sb dyz 30 -0.150711 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 7.151132D-01 - MO Center= 4.4D-15, -2.6D-16, 1.5D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.881059 1 Sb s 34 -2.621769 1 Sb dxx - 37 -2.621769 1 Sb dyy 39 -2.621769 1 Sb dzz - 28 -1.016465 1 Sb dxx 31 -1.016465 1 Sb dyy - 33 -1.016465 1 Sb dzz 5 0.688937 1 Sb s - 4 -0.451095 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.923888D+01 - MO Center= 3.5D-16, -1.3D-17, 2.3D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.858084 1 Sb dxx 27 -0.858903 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.023517D+00 - MO Center= 9.6D-16, 6.2D-16, -3.8D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.194767 1 Sb s 3 0.694699 1 Sb s - 2 -0.265955 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.616096D+00 - MO Center= 4.2D-16, 2.3D-16, 3.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.164724 1 Sb pz 12 -0.690852 1 Sb pz - 9 -0.202448 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.616096D+00 - MO Center= 1.4D-16, -4.2D-16, 6.8D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.083104 1 Sb py 11 -0.642440 1 Sb py - 13 0.445341 1 Sb px 10 -0.264153 1 Sb px - 8 -0.188262 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.616096D+00 - MO Center= -7.8D-16, 1.1D-16, -2.3D-19, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.078644 1 Sb px 10 -0.639794 1 Sb px - 14 -0.440342 1 Sb py 11 0.261187 1 Sb py - 7 -0.187486 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.251527D+00 - MO Center= -1.7D-17, -1.1D-16, -6.6D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.814807 1 Sb dyz 26 -0.669926 1 Sb dyz - 30 0.261398 1 Sb dxz 29 0.177183 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.251527D+00 - MO Center= -1.1D-16, -8.4D-17, 7.3D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.403543 1 Sb dxy 30 -1.191022 1 Sb dxz - 23 -0.518110 1 Sb dxy 24 0.439659 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.251527D+00 - MO Center= -3.2D-16, 8.9D-17, 2.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.380206 1 Sb dxz 29 1.178942 1 Sb dxy - 24 -0.509496 1 Sb dxz 23 -0.435200 1 Sb dxy - 32 -0.313892 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.251527D+00 - MO Center= 1.4D-17, -3.0D-17, 9.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.020592 1 Sb dzz 31 -0.768656 1 Sb dyy - 27 -0.376746 1 Sb dzz 25 0.283745 1 Sb dyy - 28 -0.251937 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.251527D+00 - MO Center= -3.8D-17, 5.9D-17, -2.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.033039 1 Sb dxx 31 -0.734216 1 Sb dyy - 22 -0.381341 1 Sb dxx 33 -0.298823 1 Sb dzz - 25 0.271032 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-3.481133D-01 - MO Center= 1.6D-14, 1.2D-14, 5.2D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.673876 1 Sb s 4 0.583935 1 Sb s - 6 0.466587 1 Sb s 3 0.248139 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-8.361169D-02 - MO Center= 7.9D-15, 4.2D-15, -1.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.832244 1 Sb pz 15 -0.417916 1 Sb pz - 21 -0.262013 1 Sb pz 16 -0.198737 1 Sb px - 12 0.188973 1 Sb pz 17 0.151575 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-8.361169D-02 - MO Center= 2.8D-15, -5.0D-15, 3.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.802664 1 Sb py 14 -0.403062 1 Sb py - 16 0.325815 1 Sb px 20 -0.252701 1 Sb py - 11 0.182257 1 Sb py 13 -0.163610 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-8.361169D-02 - MO Center= 3.5D-14, 8.4D-15, -4.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.780672 1 Sb px 13 -0.392019 1 Sb px - 17 -0.296407 1 Sb py 19 -0.245777 1 Sb px - 18 0.240405 1 Sb pz 10 0.177263 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.636087D-01 - MO Center= 3.4D-13, 1.2D-13, -7.7D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.923807 1 Sb s 5 -1.882552 1 Sb s - 34 -1.199735 1 Sb dxx 37 -1.199735 1 Sb dyy - 39 -1.199735 1 Sb dzz 28 -0.501020 1 Sb dxx - 31 -0.501020 1 Sb dyy 33 -0.501020 1 Sb dzz - 4 -0.446638 1 Sb s 3 -0.345573 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.081756D-01 - MO Center= -7.9D-14, 7.1D-14, 1.2D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.008731 1 Sb pz 18 0.910166 1 Sb pz - 19 -0.645722 1 Sb px 20 0.607502 1 Sb py - 16 -0.582627 1 Sb px 17 0.548142 1 Sb py - 15 -0.308428 1 Sb pz 13 0.197435 1 Sb px - 14 -0.185749 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.081756D-01 - MO Center= -1.3D-13, 5.8D-14, -1.0D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.973069 1 Sb px 16 0.877989 1 Sb px - 21 0.847276 1 Sb pz 18 0.764487 1 Sb pz - 20 -0.372577 1 Sb py 17 -0.336172 1 Sb py - 13 -0.297524 1 Sb px 15 -0.259062 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 2.081756D-01 - MO Center= -1.4D-13, -2.4D-13, 5.5D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.138280 1 Sb py 17 1.027057 1 Sb py - 19 0.663124 1 Sb px 16 0.598329 1 Sb px - 14 -0.348039 1 Sb py 21 -0.261034 1 Sb pz - 18 -0.235528 1 Sb pz 13 -0.202756 1 Sb px - 11 0.150970 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.147265D-01 - MO Center= -1.9D-15, 3.1D-15, 3.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 0.829120 1 Sb dyz 39 0.744844 1 Sb dzz - 36 -0.641912 1 Sb dxz 37 -0.631266 1 Sb dyy - 35 0.480338 1 Sb dxy 32 -0.263700 1 Sb dyz - 33 -0.236896 1 Sb dzz 30 0.204159 1 Sb dxz - 31 0.200773 1 Sb dyy 29 -0.152770 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 3.147265D-01 - MO Center= -1.0D-14, -4.6D-15, -1.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 0.995514 1 Sb dyz 37 0.798349 1 Sb dyy - 34 -0.572728 1 Sb dxx 36 -0.426445 1 Sb dxz - 32 -0.316621 1 Sb dyz 31 -0.253913 1 Sb dyy - 35 0.239009 1 Sb dxy 39 -0.225620 1 Sb dzz - 28 0.182155 1 Sb dxx - - Vector 34 Occ=0.000000D+00 E= 3.147265D-01 - MO Center= -1.7D-14, 3.4D-15, 1.8D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.044005 1 Sb dxz 34 -0.734130 1 Sb dxx - 39 0.589288 1 Sb dzz 38 -0.455827 1 Sb dyz - 35 0.387940 1 Sb dxy 30 -0.332043 1 Sb dxz - 28 0.233488 1 Sb dxx 33 -0.187422 1 Sb dzz - - Vector 35 Occ=0.000000D+00 E= 3.147265D-01 - MO Center= -1.3D-14, -2.1D-14, 2.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.592965 1 Sb dxy 29 -0.506639 1 Sb dxy - 36 0.403294 1 Sb dxz 34 0.382322 1 Sb dxx - 39 -0.359236 1 Sb dzz 23 0.170441 1 Sb dxy - - Vector 36 Occ=0.000000D+00 E= 3.147265D-01 - MO Center= -9.6D-15, -7.5D-15, 1.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.189998 1 Sb dxz 38 1.168515 1 Sb dyz - 35 -0.535451 1 Sb dxy 30 -0.378476 1 Sb dxz - 32 -0.371644 1 Sb dyz 34 0.247985 1 Sb dxx - 37 -0.173673 1 Sb dyy 29 0.170299 1 Sb dxy - - Vector 37 Occ=0.000000D+00 E= 7.963608D-01 - MO Center= -5.3D-15, -1.5D-15, 2.5D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.833098 1 Sb s 34 -2.604753 1 Sb dxx - 37 -2.604753 1 Sb dyy 39 -2.604753 1 Sb dzz - 28 -0.978132 1 Sb dxx 31 -0.978132 1 Sb dyy - 33 -0.978132 1 Sb dzz 5 0.647360 1 Sb s - 4 -0.398574 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 9 8 7 12 - overlap 1.000 1.000 0.998 0.912 0.910 1.000 0.763 0.830 0.842 0.935 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 10 13 14 15 16 17 18 19 21 - overlap 0.887 0.873 0.955 0.997 1.000 0.983 0.844 0.856 0.887 0.751 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 25 26 27 28 31 30 - overlap 0.717 0.914 0.929 1.000 0.940 0.902 0.843 1.000 0.958 0.764 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 29 32 33 34 35 36 37 38 39 - overlap 0.732 0.691 0.642 0.783 0.972 0.846 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7514 (Exact = 3.7500) - - - Task times cpu: 18.4s wall: 18.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBE Exchange (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 163.5 - Time prior to 1st pass: 163.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6311.9680929694 -6.31D+03 1.51D-02 8.50D-01 166.2 - 7.83D-03 8.53D-01 - d= 0,ls=0.0,diis 2 -6311.9806598899 -1.26D-02 7.64D-03 2.88D-03 169.0 - 5.01D-03 1.45D-03 - d= 0,ls=0.0,diis 3 -6311.9819197338 -1.26D-03 2.85D-03 1.60D-03 171.7 - 1.87D-03 1.03D-03 - d= 0,ls=0.0,diis 4 -6311.9829663703 -1.05D-03 1.78D-04 2.72D-06 174.4 - 1.03D-04 1.22D-06 - d= 0,ls=0.0,diis 5 -6311.9829690379 -2.67D-06 9.26D-06 9.15D-09 177.2 - 9.24D-06 4.13D-09 - d= 0,ls=0.0,diis 6 -6311.9829690472 -9.27D-09 1.37D-07 1.15D-12 179.9 - 1.40D-07 1.71D-13 - - - Total DFT energy = -6311.982969047171 - One electron energy = -8690.850497194904 - Coulomb energy = 2541.701050559222 - Exchange-Corr. energy = -162.833522411488 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000094463 - - Total iterative time = 16.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.921920D+01 - MO Center= 1.7D-17, -2.8D-16, 1.0D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.903573 1 Sb dzz 25 -0.802116 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.030947D+00 - MO Center= -3.2D-16, -5.6D-16, -2.0D-15, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.195329 1 Sb s 3 0.695804 1 Sb s - 2 -0.265483 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.622462D+00 - MO Center= 5.7D-17, 2.1D-19, -5.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.164880 1 Sb px 10 -0.691159 1 Sb px - 7 -0.202588 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.622462D+00 - MO Center= -5.6D-16, 4.9D-17, 1.2D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.164517 1 Sb pz 12 -0.690943 1 Sb pz - 9 -0.202525 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.622462D+00 - MO Center= -1.5D-16, 1.0D-15, -7.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.169598 1 Sb py 11 -0.693958 1 Sb py - 8 -0.203408 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.262760D+00 - MO Center= 2.1D-15, -1.5D-15, 1.2D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.644746 1 Sb dyz 29 0.682904 1 Sb dxy - 26 -0.607611 1 Sb dyz 30 -0.436222 1 Sb dxz - 23 -0.252282 1 Sb dxy 24 0.161152 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.262760D+00 - MO Center= 5.4D-16, 1.5D-16, 1.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.754897 1 Sb dxz 24 -0.648303 1 Sb dxz - 32 0.521518 1 Sb dyz 26 -0.192662 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.262760D+00 - MO Center= 5.7D-16, 2.3D-15, 1.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.684066 1 Sb dxy 32 -0.627205 1 Sb dyz - 23 -0.622136 1 Sb dxy 30 0.315316 1 Sb dxz - 26 0.231705 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.262760D+00 - MO Center= -4.1D-16, 4.8D-17, -1.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.041740 1 Sb dxx 31 -0.647039 1 Sb dyy - 33 -0.394701 1 Sb dzz 22 -0.384845 1 Sb dxx - 25 0.239033 1 Sb dyy 29 -0.223782 1 Sb dxy - - Vector 23 Occ=1.000000D+00 E=-1.262760D+00 - MO Center= 4.8D-18, 1.6D-16, 3.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.983415 1 Sb dzz 31 -0.833489 1 Sb dyy - 27 -0.363298 1 Sb dzz 25 0.307912 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-4.353022D-01 - MO Center= -5.4D-15, -2.9D-15, -3.3D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.663442 1 Sb s 4 0.513568 1 Sb s - 6 0.431323 1 Sb s 3 0.237408 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.813903D-01 - MO Center= -3.1D-15, -1.5D-15, 1.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.647273 1 Sb px 18 -0.410113 1 Sb pz - 17 0.385131 1 Sb py 13 -0.328068 1 Sb px - 19 -0.215947 1 Sb px 15 0.207864 1 Sb pz - 14 -0.195202 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-1.813903D-01 - MO Center= 7.0D-15, -7.8D-15, -1.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.580700 1 Sb pz 16 0.551002 1 Sb px - 17 -0.307678 1 Sb py 15 -0.294325 1 Sb pz - 13 -0.279273 1 Sb px 21 -0.193736 1 Sb pz - 19 -0.183828 1 Sb px 14 0.155945 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-1.813903D-01 - MO Center= -2.6D-16, -4.9D-15, 1.7D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.701776 1 Sb py 18 0.479663 1 Sb pz - 14 -0.355692 1 Sb py 15 -0.243115 1 Sb pz - 20 -0.234130 1 Sb py 11 0.161150 1 Sb py - 21 -0.160028 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 8.090982D-02 - MO Center= -8.3D-14, -1.1D-13, -2.8D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.950318 1 Sb s 5 -1.908646 1 Sb s - 34 -1.212408 1 Sb dxx 37 -1.212408 1 Sb dyy - 39 -1.212408 1 Sb dzz 28 -0.484087 1 Sb dxx - 31 -0.484087 1 Sb dyy 33 -0.484087 1 Sb dzz - 4 -0.414759 1 Sb s 3 -0.346148 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.156633D-01 - MO Center= 7.5D-14, 3.3D-15, -5.4D-15, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.331341 1 Sb px 16 1.211619 1 Sb px - 13 -0.413277 1 Sb px 10 0.179566 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.156633D-01 - MO Center= 2.8D-16, 1.6D-13, 3.5D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.313204 1 Sb py 17 1.195114 1 Sb py - 14 -0.407647 1 Sb py 21 0.266096 1 Sb pz - 18 0.242167 1 Sb pz 11 0.177120 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.156633D-01 - MO Center= 2.8D-14, -5.2D-14, 2.6D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.306051 1 Sb pz 18 1.188603 1 Sb pz - 15 -0.405426 1 Sb pz 20 -0.260621 1 Sb py - 17 -0.237184 1 Sb py 12 0.176155 1 Sb pz - 19 0.151143 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.097530D-01 - MO Center= -8.7D-15, -1.1D-14, 1.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.698579 1 Sb dxy 29 -0.558507 1 Sb dxy - 38 -0.524659 1 Sb dyz 23 0.188564 1 Sb dxy - 34 0.174177 1 Sb dxx 32 0.172512 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.097530D-01 - MO Center= 2.7D-15, 6.0D-15, 3.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.517454 1 Sb dyz 36 0.797552 1 Sb dxz - 32 -0.498952 1 Sb dyz 35 0.495089 1 Sb dxy - 30 -0.262242 1 Sb dxz 26 0.168457 1 Sb dyz - 29 -0.162789 1 Sb dxy 37 0.152002 1 Sb dyy - - Vector 34 Occ=0.000000D+00 E= 2.097530D-01 - MO Center= 2.2D-15, -3.2D-15, 1.9D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.597768 1 Sb dxz 38 -0.781822 1 Sb dyz - 30 -0.525360 1 Sb dxz 32 0.257070 1 Sb dyz - 35 -0.250274 1 Sb dxy 24 0.177373 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.097530D-01 - MO Center= -3.8D-15, 1.9D-14, -2.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.976521 1 Sb dyy 34 -0.727905 1 Sb dxx - 31 -0.321088 1 Sb dyy 38 -0.268387 1 Sb dyz - 39 -0.248616 1 Sb dzz 28 0.239341 1 Sb dxx - 36 -0.232694 1 Sb dxz 35 0.211110 1 Sb dxy - - Vector 36 Occ=0.000000D+00 E= 2.097530D-01 - MO Center= -1.3D-14, 8.4D-15, -1.3D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.009338 1 Sb dzz 34 -0.707715 1 Sb dxx - 33 -0.331879 1 Sb dzz 37 -0.301623 1 Sb dyy - 28 0.232703 1 Sb dxx 35 0.154131 1 Sb dxy - - Vector 37 Occ=0.000000D+00 E= 7.125869D-01 - MO Center= -4.7D-16, 1.2D-15, 4.6D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.829695 1 Sb s 34 -2.611063 1 Sb dxx - 37 -2.611063 1 Sb dyy 39 -2.611063 1 Sb dzz - 28 -1.019000 1 Sb dxx 31 -1.019000 1 Sb dyy - 33 -1.019000 1 Sb dzz 5 0.717021 1 Sb s - 4 -0.460600 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.921704D+01 - MO Center= -9.8D-16, -2.3D-18, -1.3D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.887389 1 Sb dxx 25 -0.761498 1 Sb dyy - 24 0.427698 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-5.025555D+00 - MO Center= -3.2D-16, -2.0D-16, -1.8D-15, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.189745 1 Sb s 3 0.695400 1 Sb s - 2 -0.265506 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.616554D+00 - MO Center= 8.1D-16, -7.3D-16, -1.2D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.920829 1 Sb py 15 -0.574475 1 Sb pz - 11 -0.546183 1 Sb py 13 -0.440528 1 Sb px - 12 0.340746 1 Sb pz 10 0.261296 1 Sb px - 8 -0.160081 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.616554D+00 - MO Center= 3.2D-16, 5.9D-16, 4.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.721439 1 Sb py 15 0.669020 1 Sb pz - 13 0.635571 1 Sb px 11 -0.427917 1 Sb py - 12 -0.396824 1 Sb pz 10 -0.376984 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.616554D+00 - MO Center= -1.0D-15, -7.0D-17, -2.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.879771 1 Sb px 15 -0.770976 1 Sb pz - 10 -0.521830 1 Sb px 12 0.457299 1 Sb pz - 7 -0.152944 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.251027D+00 - MO Center= -1.3D-16, -4.2D-16, 2.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.784067 1 Sb dyz 26 -0.658817 1 Sb dyz - 29 -0.439729 1 Sb dxy 23 0.162382 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.251027D+00 - MO Center= 1.2D-15, 2.2D-15, 9.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.609144 1 Sb dxy 30 0.823584 1 Sb dxz - 23 -0.594222 1 Sb dxy 32 0.342802 1 Sb dyz - 24 -0.304132 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.251027D+00 - MO Center= -2.9D-16, 1.8D-16, -1.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.643221 1 Sb dxz 29 -0.773912 1 Sb dxy - 24 -0.606806 1 Sb dxz 32 -0.296957 1 Sb dyz - 23 0.285789 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.251027D+00 - MO Center= -2.6D-16, -4.7D-16, -5.6D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.968031 1 Sb dyy 28 -0.861853 1 Sb dxx - 25 -0.357473 1 Sb dyy 22 0.318264 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.251027D+00 - MO Center= -4.3D-18, 7.7D-16, 1.2D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.057126 1 Sb dzz 28 -0.621745 1 Sb dxx - 31 -0.435381 1 Sb dyy 27 -0.390374 1 Sb dzz - 22 0.229597 1 Sb dxx 25 0.160777 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-3.517806D-01 - MO Center= -5.0D-15, -7.2D-15, -4.6D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.641542 1 Sb s 4 0.574204 1 Sb s - 6 0.547005 1 Sb s 3 0.242325 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-9.533400D-02 - MO Center= -2.6D-14, 1.0D-14, 9.7D-14, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.709180 1 Sb pz 15 -0.367096 1 Sb pz - 16 0.324588 1 Sb px 21 -0.317844 1 Sb pz - 13 -0.168018 1 Sb px 12 0.166415 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-9.533400D-02 - MO Center= -1.2D-15, -3.4D-15, -1.9D-14, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.556554 1 Sb py 16 0.547767 1 Sb px - 14 -0.288091 1 Sb py 13 -0.283543 1 Sb px - 20 -0.249439 1 Sb py 19 -0.245501 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-9.533400D-02 - MO Center= -7.8D-15, 7.6D-15, -1.2D-14, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.546389 1 Sb py 16 -0.472727 1 Sb px - 18 0.326902 1 Sb pz 14 -0.282830 1 Sb py - 13 0.244700 1 Sb px 20 -0.244884 1 Sb py - 19 0.211869 1 Sb px 15 -0.169216 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.295821D-01 - MO Center= -8.2D-14, -9.0D-14, -2.3D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.030876 1 Sb s 5 -1.879333 1 Sb s - 34 -1.251506 1 Sb dxx 37 -1.251506 1 Sb dyy - 39 -1.251506 1 Sb dzz 28 -0.522341 1 Sb dxx - 31 -0.522341 1 Sb dyy 33 -0.522341 1 Sb dzz - 4 -0.467476 1 Sb s 3 -0.349863 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.663700D-01 - MO Center= -6.7D-14, 1.2D-13, 1.3D-13, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.903456 1 Sb pz 18 0.861884 1 Sb pz - 20 0.849658 1 Sb py 17 0.810561 1 Sb py - 19 -0.462518 1 Sb px 16 -0.441236 1 Sb px - 15 -0.298091 1 Sb pz 14 -0.280341 1 Sb py - 13 0.152606 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.663700D-01 - MO Center= -1.3D-14, -3.0D-14, 2.3D-14, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.013664 1 Sb py 17 0.967021 1 Sb py - 21 -0.724794 1 Sb pz 18 -0.691443 1 Sb pz - 19 0.446356 1 Sb px 16 0.425817 1 Sb px - 14 -0.334454 1 Sb py 15 0.239142 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.663700D-01 - MO Center= 1.7D-13, 1.5D-15, 1.0D-13, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.157116 1 Sb px 16 1.103872 1 Sb px - 21 0.640714 1 Sb pz 18 0.611232 1 Sb pz - 13 -0.381785 1 Sb px 15 -0.211401 1 Sb pz - 10 0.166048 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.039510D-01 - MO Center= -2.5D-15, 6.6D-15, 1.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.670973 1 Sb dyz 36 -0.600140 1 Sb dxz - 32 -0.532121 1 Sb dyz 30 0.191114 1 Sb dxz - 26 0.179088 1 Sb dyz 34 0.179368 1 Sb dxx - - Vector 33 Occ=0.000000D+00 E= 3.039510D-01 - MO Center= 1.2D-14, -1.4D-15, 6.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.476719 1 Sb dxz 35 -0.752944 1 Sb dxy - 38 0.479330 1 Sb dyz 30 -0.470261 1 Sb dxz - 34 0.307244 1 Sb dxx 29 0.239775 1 Sb dxy - 39 -0.175849 1 Sb dzz 24 0.158269 1 Sb dxz - 32 -0.152642 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 3.039510D-01 - MO Center= 3.1D-15, 6.9D-15, 2.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.549765 1 Sb dxy 36 0.581596 1 Sb dxz - 29 -0.493522 1 Sb dxy 39 -0.395014 1 Sb dzz - 34 0.314117 1 Sb dxx 30 -0.185209 1 Sb dxz - 23 0.166098 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.039510D-01 - MO Center= 1.8D-14, -2.9D-14, -7.5D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.876010 1 Sb dxx 39 -0.638392 1 Sb dzz - 36 -0.617885 1 Sb dxz 38 -0.486661 1 Sb dyz - 35 -0.425598 1 Sb dxy 28 -0.278965 1 Sb dxx - 37 -0.237618 1 Sb dyy 33 0.203296 1 Sb dzz - 30 0.196765 1 Sb dxz 32 0.154977 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 3.039510D-01 - MO Center= 7.4D-17, 4.1D-15, 1.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.001306 1 Sb dyy 39 -0.693274 1 Sb dzz - 31 -0.318865 1 Sb dyy 35 -0.317610 1 Sb dxy - 34 -0.308032 1 Sb dxx 33 0.220773 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.786498D-01 - MO Center= -1.4D-15, 1.3D-15, -2.1D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.749920 1 Sb s 34 -2.589545 1 Sb dxx - 37 -2.589545 1 Sb dyy 39 -2.589545 1 Sb dzz - 28 -0.992824 1 Sb dxx 31 -0.992824 1 Sb dyy - 33 -0.992824 1 Sb dzz 5 0.706263 1 Sb s - 4 -0.432233 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 9 7 8 10 - overlap 1.000 1.000 0.868 0.864 0.995 1.000 0.738 0.880 0.842 0.759 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 18 18 16 19 21 - overlap 0.819 0.816 0.931 0.906 1.000 0.687 0.724 0.768 0.765 0.837 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 26 25 27 28 31 29 - overlap 0.818 0.882 0.885 1.000 0.919 0.932 0.872 1.000 0.814 0.772 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 34 32 32 36 35 37 38 39 - overlap 0.644 0.853 0.630 0.721 0.820 0.728 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7511 (Exact = 3.7500) - - - Task times cpu: 18.3s wall: 18.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 181.7 - Time prior to 1st pass: 181.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6308.9628049319 -6.31D+03 1.54D-02 1.55D+00 184.5 - 8.19D-03 1.56D+00 - d= 0,ls=0.0,diis 2 -6308.9778427361 -1.50D-02 7.35D-03 2.88D-03 187.3 - 5.00D-03 1.47D-03 - d= 0,ls=0.0,diis 3 -6308.9790893185 -1.25D-03 2.69D-03 1.46D-03 190.1 - 1.82D-03 9.48D-04 - d= 0,ls=0.0,diis 4 -6308.9800368002 -9.47D-04 1.71D-04 2.48D-06 192.8 - 1.06D-04 1.20D-06 - d= 0,ls=0.0,diis 5 -6308.9800392193 -2.42D-06 1.02D-05 1.11D-08 195.6 - 9.80D-06 4.55D-09 - d= 0,ls=0.0,diis 6 -6308.9800392301 -1.08D-08 1.47D-07 1.17D-12 198.4 - 1.25D-07 4.73D-13 - - - Total DFT energy = -6308.980039230103 - One electron energy = -8690.728569472001 - Coulomb energy = 2541.565714676743 - Exchange-Corr. energy = -159.817184434845 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000092962 - - Total iterative time = 16.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.920628D+01 - MO Center= 9.5D-17, 1.2D-17, -2.9D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.923827 1 Sb dyy 27 -0.628548 1 Sb dzz - 24 0.455193 1 Sb dxz 22 -0.295279 1 Sb dxx - 23 0.270826 1 Sb dxy - - Vector 15 Occ=1.000000D+00 E=-5.018399D+00 - MO Center= 5.1D-16, -1.9D-15, -8.8D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.191105 1 Sb s 3 0.698062 1 Sb s - 2 -0.265366 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.612730D+00 - MO Center= 5.0D-16, 1.8D-16, -1.2D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.830012 1 Sb pz 14 -0.724910 1 Sb py - 12 -0.492880 1 Sb pz 11 0.430468 1 Sb py - 13 -0.392216 1 Sb px 10 0.232907 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.612730D+00 - MO Center= 9.8D-16, -1.8D-16, 1.0D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.823477 1 Sb pz 14 0.705836 1 Sb py - 12 -0.488999 1 Sb pz 13 0.438096 1 Sb px - 11 -0.419141 1 Sb py 10 -0.260152 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.612730D+00 - MO Center= -3.2D-16, 3.9D-17, 1.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.011180 1 Sb px 10 -0.600462 1 Sb px - 14 -0.586983 1 Sb py 11 0.348564 1 Sb py - 7 -0.176117 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.257043D+00 - MO Center= -4.0D-16, 6.0D-16, -5.2D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.924070 1 Sb dxx 31 -0.905810 1 Sb dyy - 22 -0.341625 1 Sb dxx 25 0.334874 1 Sb dyy - - Vector 20 Occ=1.000000D+00 E=-1.257043D+00 - MO Center= -5.5D-16, 2.0D-16, -6.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.717534 1 Sb dxz 24 -0.634965 1 Sb dxz - 32 -0.505615 1 Sb dyz 29 -0.334188 1 Sb dxy - 26 0.186923 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.257043D+00 - MO Center= -1.9D-16, -6.8D-16, 4.0D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.742119 1 Sb dyz 26 -0.644054 1 Sb dyz - 30 0.420283 1 Sb dxz 29 -0.354244 1 Sb dxy - 24 -0.155377 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.257043D+00 - MO Center= -5.2D-16, 5.4D-16, -2.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.604818 1 Sb dxy 23 -0.593294 1 Sb dxy - 30 0.485866 1 Sb dxz 33 -0.391703 1 Sb dzz - 32 0.279574 1 Sb dyz 31 0.264835 1 Sb dyy - 24 -0.179623 1 Sb dxz - - Vector 23 Occ=1.000000D+00 E=-1.257043D+00 - MO Center= -4.8D-16, 4.7D-16, 2.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.970375 1 Sb dzz 29 0.732892 1 Sb dxy - 28 -0.498242 1 Sb dxx 31 -0.472133 1 Sb dyy - 27 -0.358743 1 Sb dzz 23 -0.270947 1 Sb dxy - 22 0.184198 1 Sb dxx 25 0.174546 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-4.336043D-01 - MO Center= 6.9D-15, -2.7D-14, -1.5D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.662732 1 Sb s 4 0.514969 1 Sb s - 6 0.430273 1 Sb s 3 0.238748 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.796066D-01 - MO Center= 8.5D-15, -4.8D-15, 3.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.629133 1 Sb px 17 0.516067 1 Sb py - 13 -0.319050 1 Sb px 18 0.277330 1 Sb pz - 14 -0.261712 1 Sb py 19 -0.207716 1 Sb px - 20 -0.170386 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-1.796066D-01 - MO Center= 1.9D-16, -7.4D-15, -1.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.594411 1 Sb py 18 -0.575303 1 Sb pz - 14 -0.301442 1 Sb py 15 0.291751 1 Sb pz - 16 -0.233984 1 Sb px 20 -0.196252 1 Sb py - 21 0.189944 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-1.796066D-01 - MO Center= -3.0D-16, 7.5D-15, 5.7D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.575466 1 Sb pz 16 0.537111 1 Sb px - 17 -0.345538 1 Sb py 15 0.291834 1 Sb pz - 13 -0.272384 1 Sb px 21 0.189997 1 Sb pz - 19 -0.177334 1 Sb px 14 0.175231 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 8.443221D-02 - MO Center= 8.5D-15, 2.1D-13, -8.3D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.926098 1 Sb s 5 -1.913547 1 Sb s - 34 -1.201359 1 Sb dxx 37 -1.201359 1 Sb dyy - 39 -1.201359 1 Sb dzz 28 -0.477658 1 Sb dxx - 31 -0.477658 1 Sb dyy 33 -0.477658 1 Sb dzz - 4 -0.409043 1 Sb s 3 -0.346664 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.198289D-01 - MO Center= -7.7D-14, -2.0D-13, 2.0D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.314476 1 Sb py 17 1.194403 1 Sb py - 14 -0.407620 1 Sb py 19 0.251793 1 Sb px - 16 0.228793 1 Sb px 11 0.177275 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.198289D-01 - MO Center= 2.6D-14, -4.3D-15, 1.3D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.316053 1 Sb px 16 1.195836 1 Sb px - 13 -0.408109 1 Sb px 20 -0.248035 1 Sb py - 17 -0.225378 1 Sb py 10 0.177488 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.198289D-01 - MO Center= -3.6D-15, 4.1D-16, 7.1D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.336760 1 Sb pz 18 1.214651 1 Sb pz - 15 -0.414530 1 Sb pz 12 0.180281 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.112267D-01 - MO Center= 4.8D-15, 6.1D-15, -6.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.260493 1 Sb dxz 38 1.255593 1 Sb dyz - 30 -0.415513 1 Sb dxz 32 -0.413898 1 Sb dyz - 34 0.157059 1 Sb dxx - - Vector 33 Occ=0.000000D+00 E= 2.112267D-01 - MO Center= -2.3D-15, -1.1D-15, -9.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.207853 1 Sb dyz 36 -0.978949 1 Sb dxz - 35 -0.508187 1 Sb dxy 34 -0.441332 1 Sb dxx - 32 -0.398160 1 Sb dyz 30 0.322704 1 Sb dxz - 37 0.238565 1 Sb dyy 39 0.202768 1 Sb dzz - 29 0.167521 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.112267D-01 - MO Center= 2.5D-14, 2.3D-14, 5.2D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.703704 1 Sb dxy 29 -0.561614 1 Sb dxy - 34 -0.284558 1 Sb dxx 36 -0.273250 1 Sb dxz - 23 0.189783 1 Sb dxy 37 0.187704 1 Sb dyy - 38 0.180732 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.112267D-01 - MO Center= -6.7D-15, 4.0D-16, 6.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.904515 1 Sb dyy 34 -0.675245 1 Sb dxx - 36 0.639561 1 Sb dxz 38 -0.363816 1 Sb dyz - 31 -0.298167 1 Sb dyy 35 -0.257633 1 Sb dxy - 39 -0.229270 1 Sb dzz 28 0.222590 1 Sb dxx - 30 -0.210827 1 Sb dxz - - Vector 36 Occ=0.000000D+00 E= 2.112267D-01 - MO Center= 9.5D-15, 3.2D-15, 2.5D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.988601 1 Sb dzz 34 -0.575036 1 Sb dxx - 36 0.479812 1 Sb dxz 37 -0.413565 1 Sb dyy - 33 -0.325886 1 Sb dzz 38 -0.246291 1 Sb dyz - 28 0.189557 1 Sb dxx 30 -0.158167 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 7.145842D-01 - MO Center= 4.3D-16, -5.2D-15, 1.6D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.849308 1 Sb s 34 -2.615945 1 Sb dxx - 37 -2.615945 1 Sb dyy 39 -2.615945 1 Sb dzz - 28 -1.021418 1 Sb dxx 31 -1.021418 1 Sb dyy - 33 -1.021418 1 Sb dzz 5 0.710208 1 Sb s - 4 -0.462565 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.920407D+01 - MO Center= -1.2D-17, 5.8D-17, -4.8D-18, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.667628 1 Sb dxy 26 -0.328019 1 Sb dyz - 24 -0.250099 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-5.013139D+00 - MO Center= 5.4D-16, -1.8D-15, -2.1D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.185710 1 Sb s 3 0.697725 1 Sb s - 2 -0.265400 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.606862D+00 - MO Center= -2.6D-16, 6.0D-17, -3.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.088734 1 Sb pz 12 -0.646303 1 Sb pz - 14 -0.345074 1 Sb py 13 -0.258489 1 Sb px - 11 0.204845 1 Sb py 9 -0.189548 1 Sb pz - 10 0.153446 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.606862D+00 - MO Center= -6.6D-16, 2.2D-15, -3.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.870222 1 Sb px 14 0.663440 1 Sb py - 10 -0.516588 1 Sb px 15 0.416887 1 Sb pz - 11 -0.393836 1 Sb py 12 -0.247476 1 Sb pz - 7 -0.151505 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.606862D+00 - MO Center= -8.4D-16, 7.0D-16, 4.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.901114 1 Sb py 13 -0.739683 1 Sb px - 11 -0.534926 1 Sb py 10 0.439096 1 Sb px - 8 -0.156883 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.245028D+00 - MO Center= 2.6D-15, -2.1D-15, 2.4D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.921686 1 Sb dxx 31 -0.919822 1 Sb dyy - 22 -0.340606 1 Sb dxx 25 0.339917 1 Sb dyy - - Vector 20 Occ=1.000000D+00 E=-1.245028D+00 - MO Center= -2.0D-16, -2.7D-19, -4.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.819448 1 Sb dxz 24 -0.672370 1 Sb dxz - 33 -0.161093 1 Sb dzz - - Vector 21 Occ=1.000000D+00 E=-1.245028D+00 - MO Center= -6.1D-16, -2.9D-16, 3.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.047661 1 Sb dzz 31 -0.525472 1 Sb dyy - 28 -0.522189 1 Sb dxx 27 -0.387159 1 Sb dzz - 30 0.282173 1 Sb dxz 25 0.194186 1 Sb dyy - 22 0.192973 1 Sb dxx - - Vector 22 Occ=1.000000D+00 E=-1.245028D+00 - MO Center= -3.1D-17, 3.3D-16, 2.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.835574 1 Sb dyz 26 -0.678329 1 Sb dyz - - Vector 23 Occ=1.000000D+00 E=-1.245028D+00 - MO Center= -7.1D-16, 1.4D-16, 3.5D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.841007 1 Sb dxy 23 -0.680337 1 Sb dxy - - Vector 24 Occ=1.000000D+00 E=-3.472104D-01 - MO Center= 1.5D-15, -2.2D-14, -1.9D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.648946 1 Sb s 4 0.573739 1 Sb s - 6 0.543673 1 Sb s 3 0.244570 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-8.937406D-02 - MO Center= 6.3D-15, 3.7D-15, 1.6D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.755865 1 Sb py 14 -0.390945 1 Sb py - 20 -0.332264 1 Sb py 16 0.249043 1 Sb px - 11 0.177369 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-8.937406D-02 - MO Center= 2.9D-15, -3.5D-15, -1.0D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.737539 1 Sb px 13 -0.381466 1 Sb px - 19 -0.324209 1 Sb px 17 -0.229026 1 Sb py - 18 -0.199366 1 Sb pz 10 0.173069 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-8.937406D-02 - MO Center= 4.0D-15, -2.5D-14, -6.8D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.770460 1 Sb pz 15 -0.398493 1 Sb pz - 21 -0.338680 1 Sb pz 12 0.180794 1 Sb pz - 16 0.173716 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.354660D-01 - MO Center= 2.7D-14, -1.6D-13, -1.1D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.039412 1 Sb s 5 -1.875608 1 Sb s - 34 -1.254859 1 Sb dxx 37 -1.254859 1 Sb dyy - 39 -1.254859 1 Sb dzz 28 -0.524715 1 Sb dxx - 31 -0.524715 1 Sb dyy 33 -0.524715 1 Sb dzz - 4 -0.468950 1 Sb s 3 -0.350059 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.707632D-01 - MO Center= 1.8D-14, 1.5D-15, 6.7D-15, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.248519 1 Sb px 16 1.187195 1 Sb px - 21 0.440562 1 Sb pz 18 0.418923 1 Sb pz - 13 -0.410518 1 Sb px 10 0.178690 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.707632D-01 - MO Center= -3.3D-14, -6.7D-15, 9.7D-14, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.248071 1 Sb pz 18 1.186770 1 Sb pz - 19 -0.437060 1 Sb px 16 -0.415593 1 Sb px - 15 -0.410371 1 Sb pz 12 0.178626 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.707632D-01 - MO Center= -7.6D-15, 1.8D-13, 4.0D-15, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.321411 1 Sb py 17 1.256507 1 Sb py - 14 -0.434485 1 Sb py 11 0.189122 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.112099D-01 - MO Center= 4.9D-16, 3.3D-15, 2.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.460885 1 Sb dyz 36 0.957070 1 Sb dxz - 32 -0.465934 1 Sb dyz 35 -0.455524 1 Sb dxy - 30 -0.305248 1 Sb dxz 26 0.156939 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 3.112099D-01 - MO Center= -1.1D-14, 6.2D-15, 2.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.397706 1 Sb dxz 35 0.963590 1 Sb dxy - 38 -0.616024 1 Sb dyz 30 -0.445784 1 Sb dxz - 29 -0.307327 1 Sb dxy 32 0.196475 1 Sb dyz - 24 0.150152 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 3.112099D-01 - MO Center= -2.6D-15, 7.5D-15, -9.5D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.382239 1 Sb dxy 38 0.828913 1 Sb dyz - 36 -0.575444 1 Sb dxz 29 -0.440851 1 Sb dxy - 34 -0.333024 1 Sb dxx 32 -0.264373 1 Sb dyz - 30 0.183532 1 Sb dxz 39 0.182132 1 Sb dzz - 37 0.150892 1 Sb dyy - - Vector 35 Occ=0.000000D+00 E= 3.112099D-01 - MO Center= -3.3D-15, 9.2D-15, -3.3D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.958287 1 Sb dxx 39 -0.692820 1 Sb dzz - 35 0.453275 1 Sb dxy 28 -0.305636 1 Sb dxx - 37 -0.265467 1 Sb dyy 38 0.248376 1 Sb dyz - 36 -0.240390 1 Sb dxz 33 0.220968 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 3.112099D-01 - MO Center= -1.5D-15, 1.5D-14, 4.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.996432 1 Sb dyy 39 -0.757711 1 Sb dzz - 31 -0.317802 1 Sb dyy 33 0.241664 1 Sb dzz - 34 -0.238720 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.850331D-01 - MO Center= -1.5D-16, -2.3D-15, -3.3D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.741842 1 Sb s 34 -2.587130 1 Sb dxx - 37 -2.587130 1 Sb dyy 39 -2.587130 1 Sb dzz - 28 -0.989506 1 Sb dxx 31 -0.989506 1 Sb dyy - 33 -0.989506 1 Sb dzz 5 0.704775 1 Sb s - 4 -0.427504 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 7 9 8 11 - overlap 1.000 1.000 0.872 0.726 0.786 1.000 0.859 0.869 0.973 0.594 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 13 10 11 15 16 17 18 19 20 - overlap 0.714 0.780 0.712 0.761 1.000 0.916 0.871 0.935 0.997 0.896 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 23 21 24 25 27 26 28 31 29 - overlap 0.953 0.869 0.892 1.000 0.818 0.801 0.859 1.000 0.963 0.933 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 32 33 34 36 35 37 38 39 - overlap 0.946 0.916 0.804 0.902 0.779 0.760 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7512 (Exact = 3.7500) - - - Task times cpu: 18.5s wall: 18.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA11 Exchange (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 200.2 - Time prior to 1st pass: 200.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6309.4165866463 -6.31D+03 1.59D-02 1.64D+00 203.0 - 1.11D-02 1.66D+00 - d= 0,ls=0.0,diis 2 -6309.4319671562 -1.54D-02 1.10D-02 4.40D-03 205.8 - 1.10D-02 5.58D-03 - d= 0,ls=0.0,diis 3 -6309.4334725097 -1.51D-03 4.41D-03 3.10D-03 208.6 - 4.71D-03 5.72D-03 - d= 0,ls=0.0,diis 4 -6309.4365022381 -3.03D-03 4.86D-04 4.52D-06 211.4 - 5.60D-04 3.05D-05 - d= 0,ls=0.0,diis 5 -6309.4365138283 -1.16D-05 1.69D-04 1.39D-06 214.1 - 1.47D-04 2.05D-06 - Resetting Diis - d= 0,ls=0.0,diis 6 -6309.4365148304 -1.00D-06 1.89D-05 7.78D-08 216.9 - 3.92D-05 6.39D-08 - d= 0,ls=0.0,diis 7 -6309.4365148954 -6.50D-08 1.30D-06 4.79D-11 219.7 - 2.58D-05 1.18D-08 - d= 0,ls=0.0,diis 8 -6309.4365149029 -7.55D-09 9.28D-07 2.09D-11 222.5 - 9.64D-06 3.69D-09 - - - Total DFT energy = -6309.436514902928 - One electron energy = -8690.496702984821 - Coulomb energy = 2541.326297968092 - Exchange-Corr. energy = -160.266109886198 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000104699 - - Total iterative time = 22.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.921405D+01 - MO Center= -1.2D-16, 1.4D-16, -1.7D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.981517 1 Sb dzz 25 -0.599506 1 Sb dyy - 22 -0.382011 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.022987D+00 - MO Center= -4.3D-16, 1.9D-16, -1.6D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.203199 1 Sb s 3 0.698787 1 Sb s - 2 -0.265731 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.619170D+00 - MO Center= 2.6D-16, 4.0D-18, 7.6D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.958229 1 Sb pz 13 0.669420 1 Sb px - 12 -0.569233 1 Sb pz 10 -0.397667 1 Sb px - 9 -0.166933 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.619170D+00 - MO Center= -4.5D-18, 3.4D-16, -2.1D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.919093 1 Sb px 15 -0.651377 1 Sb pz - 10 -0.545985 1 Sb px 12 0.386949 1 Sb pz - 14 0.313228 1 Sb py 11 -0.186073 1 Sb py - 7 -0.160115 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.619170D+00 - MO Center= -5.8D-16, -1.1D-16, 7.1D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.126150 1 Sb py 11 -0.668987 1 Sb py - 13 -0.272544 1 Sb px 8 -0.196187 1 Sb py - 10 0.161904 1 Sb px 15 0.156974 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.265205D+00 - MO Center= -9.0D-17, 2.1D-17, 4.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.823161 1 Sb dxz 24 -0.674544 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.265205D+00 - MO Center= 5.3D-16, 1.2D-15, 1.2D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.393090 1 Sb dyz 29 0.972179 1 Sb dxy - 26 -0.515424 1 Sb dyz 31 -0.387869 1 Sb dyy - 23 -0.359692 1 Sb dxy 28 0.280186 1 Sb dxx - - Vector 21 Occ=1.000000D+00 E=-1.265205D+00 - MO Center= -4.1D-16, 2.5D-16, 4.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.520321 1 Sb dxy 32 -0.677590 1 Sb dyz - 23 -0.562497 1 Sb dxy 31 0.438824 1 Sb dyy - 28 -0.287619 1 Sb dxx 26 0.250699 1 Sb dyz - 25 -0.162359 1 Sb dyy 33 -0.151205 1 Sb dzz - - Vector 22 Occ=1.000000D+00 E=-1.265205D+00 - MO Center= 3.3D-16, 1.6D-15, -1.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.976525 1 Sb dyz 31 0.854191 1 Sb dyy - 28 -0.562188 1 Sb dxx 26 -0.361301 1 Sb dyz - 29 -0.330266 1 Sb dxy 25 -0.316039 1 Sb dyy - 33 -0.292003 1 Sb dzz 22 0.208002 1 Sb dxx - 30 0.205781 1 Sb dxz - - Vector 23 Occ=1.000000D+00 E=-1.265205D+00 - MO Center= -1.9D-16, 6.8D-18, 3.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.001073 1 Sb dzz 28 -0.799692 1 Sb dxx - 27 -0.370383 1 Sb dzz 22 0.295875 1 Sb dxx - 31 -0.201380 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-4.434804D-01 - MO Center= -1.0D-14, 2.3D-15, 5.5D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.676622 1 Sb s 4 0.529692 1 Sb s - 6 0.455709 1 Sb s 3 0.242860 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.854189D-01 - MO Center= -8.9D-15, -4.8D-15, -9.0D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.727596 1 Sb pz 15 -0.371853 1 Sb pz - 16 0.366874 1 Sb px 21 -0.259767 1 Sb pz - 17 -0.218968 1 Sb py 13 -0.187499 1 Sb px - 12 0.168849 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-1.854189D-01 - MO Center= -1.3D-14, 1.3D-14, 2.5D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.702610 1 Sb py 18 0.360994 1 Sb pz - 14 -0.359083 1 Sb py 16 -0.296584 1 Sb px - 20 -0.250847 1 Sb py 15 -0.184494 1 Sb pz - 11 0.163051 1 Sb py 13 0.151575 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-1.854189D-01 - MO Center= 5.9D-15, 6.3D-15, 2.2D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.699557 1 Sb px 17 0.412713 1 Sb py - 13 -0.357523 1 Sb px 19 -0.249757 1 Sb px - 18 -0.228532 1 Sb pz 14 -0.210926 1 Sb py - 10 0.162343 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 6.350274D-02 - MO Center= -7.7D-14, 7.6D-16, 1.1D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.130970 1 Sb s 5 -1.849290 1 Sb s - 34 -1.296282 1 Sb dxx 37 -1.296282 1 Sb dyy - 39 -1.296282 1 Sb dzz 28 -0.553061 1 Sb dxx - 31 -0.553061 1 Sb dyy 33 -0.553061 1 Sb dzz - 4 -0.497597 1 Sb s 3 -0.350286 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 8.948136D-02 - MO Center= 8.6D-15, -1.2D-14, -1.1D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.328281 1 Sb pz 18 1.221382 1 Sb pz - 15 -0.419246 1 Sb pz 12 0.182576 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 8.948136D-02 - MO Center= 1.1D-14, 2.4D-14, -2.8D-15, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.252243 1 Sb py 17 1.151464 1 Sb py - 19 0.457369 1 Sb px 16 0.420560 1 Sb px - 14 -0.395246 1 Sb py 11 0.172125 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 8.948136D-02 - MO Center= 6.2D-14, -2.7D-14, 9.3D-15, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.254276 1 Sb px 16 1.153333 1 Sb px - 20 -0.448859 1 Sb py 17 -0.412735 1 Sb py - 13 -0.395888 1 Sb px 10 0.172404 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.104481D-01 - MO Center= -5.3D-15, -2.2D-16, -2.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.615033 1 Sb dyz 36 -0.610632 1 Sb dxz - 32 -0.533899 1 Sb dyz 35 0.490358 1 Sb dxy - 30 0.201863 1 Sb dxz 26 0.180592 1 Sb dyz - 29 -0.162103 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.104481D-01 - MO Center= 4.8D-15, 2.1D-15, -1.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.693606 1 Sb dxz 38 0.618169 1 Sb dyz - 30 -0.559873 1 Sb dxz 32 -0.204355 1 Sb dyz - 24 0.189378 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.104481D-01 - MO Center= 2.2D-14, -2.3D-14, -7.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.695127 1 Sb dxy 29 -0.560376 1 Sb dxy - 38 -0.439688 1 Sb dyz 34 0.224629 1 Sb dxx - 37 -0.211537 1 Sb dyy 23 0.189548 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.104481D-01 - MO Center= 4.6D-15, 1.7D-15, -6.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 -0.889226 1 Sb dyy 34 0.851092 1 Sb dxx - 35 -0.371658 1 Sb dxy 31 0.293961 1 Sb dyy - 28 -0.281355 1 Sb dxx 38 0.274033 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 2.104481D-01 - MO Center= -6.1D-15, 8.7D-15, 1.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.041432 1 Sb dzz 34 -0.547303 1 Sb dxx - 37 -0.494129 1 Sb dyy 33 -0.344277 1 Sb dzz - 28 0.180928 1 Sb dxx 31 0.163350 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 6.631192D-01 - MO Center= 2.8D-15, 3.5D-15, -4.4D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.730456 1 Sb s 34 -2.601702 1 Sb dxx - 37 -2.601702 1 Sb dyy 39 -2.601702 1 Sb dzz - 28 -1.070521 1 Sb dxx 31 -1.070521 1 Sb dyy - 33 -1.070521 1 Sb dzz 5 0.813669 1 Sb s - 4 -0.567686 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.921183D+01 - MO Center= -5.6D-16, -9.7D-17, -3.5D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.967777 1 Sb dxx 27 -0.660818 1 Sb dzz - 25 -0.306959 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.015265D+00 - MO Center= -8.7D-16, -8.4D-17, -1.9D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.205511 1 Sb s 3 0.699112 1 Sb s - 2 -0.265919 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.610442D+00 - MO Center= 1.6D-16, -2.2D-16, 1.3D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.100868 1 Sb pz 12 -0.653806 1 Sb pz - 13 -0.310335 1 Sb px 14 0.247284 1 Sb py - 9 -0.191723 1 Sb pz 10 0.184308 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.610442D+00 - MO Center= -2.0D-16, 3.4D-16, 4.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.090289 1 Sb px 10 -0.647523 1 Sb px - 15 0.358597 1 Sb pz 14 -0.228133 1 Sb py - 12 -0.212971 1 Sb pz 7 -0.189881 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.610442D+00 - MO Center= -3.8D-16, 4.7D-16, 2.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.120791 1 Sb py 11 -0.665638 1 Sb py - 13 0.290395 1 Sb px 8 -0.195193 1 Sb py - 10 -0.172466 1 Sb px 15 -0.169897 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.251938D+00 - MO Center= 7.4D-18, 4.2D-16, 7.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.837310 1 Sb dyz 26 -0.679573 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.251938D+00 - MO Center= 1.8D-16, 4.1D-18, -7.7D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.836905 1 Sb dxz 24 -0.679424 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.251938D+00 - MO Center= -4.2D-17, -1.0D-16, -1.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.696036 1 Sb dxy 23 -0.627320 1 Sb dxy - 31 -0.405110 1 Sb dyy 28 0.246286 1 Sb dxx - 33 0.158824 1 Sb dzz - - Vector 22 Occ=1.000000D+00 E=-1.251938D+00 - MO Center= -3.2D-16, -1.0D-16, -2.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.970526 1 Sb dyy 29 0.706043 1 Sb dxy - 28 -0.605168 1 Sb dxx 33 -0.365357 1 Sb dzz - 25 -0.358972 1 Sb dyy 23 -0.261147 1 Sb dxy - 22 0.223836 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.251938D+00 - MO Center= 4.9D-16, -5.9D-17, -1.0D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.984345 1 Sb dzz 28 -0.837121 1 Sb dxx - 27 -0.364084 1 Sb dzz 22 0.309630 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-3.740214D-01 - MO Center= -1.0D-14, -5.3D-16, 1.7D-15, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.667763 1 Sb s 5 0.660843 1 Sb s - 6 0.377279 1 Sb s 3 0.260152 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.032564D-01 - MO Center= -4.0D-15, -4.0D-15, 3.8D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.909582 1 Sb pz 15 -0.448739 1 Sb pz - 12 0.202971 1 Sb pz 21 -0.200027 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-1.032564D-01 - MO Center= 8.6D-16, -4.0D-15, 1.1D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.913602 1 Sb px 13 -0.450722 1 Sb px - 10 0.203868 1 Sb px 19 -0.200911 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-1.032564D-01 - MO Center= -9.7D-15, -1.6D-14, -8.7D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.912533 1 Sb py 14 -0.450194 1 Sb py - 11 0.203629 1 Sb py 20 -0.200676 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 2.170086D-01 - MO Center= 1.9D-13, -9.7D-15, -4.8D-14, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.335137 1 Sb s 5 -2.097110 1 Sb s - 34 -0.501766 1 Sb dxx 37 -0.501766 1 Sb dyy - 39 -0.501766 1 Sb dzz 3 -0.317764 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.308477D-01 - MO Center= -3.2D-16, 1.9D-14, 5.4D-15, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.341401 1 Sb py 17 1.153808 1 Sb py - 14 -0.385110 1 Sb py 21 0.192881 1 Sb pz - 11 0.166986 1 Sb py 18 0.165907 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.308477D-01 - MO Center= -5.4D-15, 1.7D-15, 5.5D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.333623 1 Sb pz 18 1.147118 1 Sb pz - 15 -0.382877 1 Sb pz 20 -0.192311 1 Sb py - 12 0.166017 1 Sb pz 17 -0.165416 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.308477D-01 - MO Center= -1.9D-13, -4.1D-15, -1.5D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.347408 1 Sb px 16 1.158975 1 Sb px - 13 -0.386835 1 Sb px 10 0.167733 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.820540D-01 - MO Center= -2.3D-15, -1.7D-15, -5.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.359987 1 Sb dxz 38 1.150352 1 Sb dyz - 30 -0.439172 1 Sb dxz 32 -0.371476 1 Sb dyz - 35 0.205919 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.820540D-01 - MO Center= 4.9D-15, -3.7D-15, -7.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.306554 1 Sb dyz 36 -1.171171 1 Sb dxz - 32 -0.421918 1 Sb dyz 30 0.378199 1 Sb dxz - 37 -0.242736 1 Sb dyy - - Vector 34 Occ=0.000000D+00 E= 2.820540D-01 - MO Center= 2.6D-15, 1.1D-14, 7.9D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.533257 1 Sb dxy 37 -0.506001 1 Sb dyy - 29 -0.495125 1 Sb dxy 38 -0.377563 1 Sb dyz - 34 0.260083 1 Sb dxx 39 0.245917 1 Sb dzz - 23 0.167093 1 Sb dxy 31 0.163400 1 Sb dyy - - Vector 35 Occ=0.000000D+00 E= 2.820540D-01 - MO Center= 7.2D-15, 1.0D-14, 3.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.929367 1 Sb dxy 37 0.873631 1 Sb dyy - 34 -0.451709 1 Sb dxx 39 -0.421922 1 Sb dzz - 29 -0.300115 1 Sb dxy 31 -0.282116 1 Sb dyy - 38 0.269483 1 Sb dyz 36 -0.187461 1 Sb dxz - - Vector 36 Occ=0.000000D+00 E= 2.820540D-01 - MO Center= 1.6D-14, 1.0D-16, 9.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.902497 1 Sb dzz 34 0.897408 1 Sb dxx - 33 0.291438 1 Sb dzz 28 -0.289795 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 8.024933D-01 - MO Center= 8.2D-15, 7.7D-16, 6.9D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.940816 1 Sb s 34 -2.882639 1 Sb dxx - 37 -2.882639 1 Sb dyy 39 -2.882639 1 Sb dzz - 28 -1.259050 1 Sb dxx 31 -1.259050 1 Sb dyy - 33 -1.259050 1 Sb dzz 4 -0.823611 1 Sb s - 5 0.349090 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 7 9 12 - overlap 1.000 1.000 0.812 0.971 0.806 1.000 0.709 0.689 0.872 0.904 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 10 14 13 15 17 16 18 20 19 - overlap 0.611 0.648 0.631 0.818 1.000 0.780 0.676 0.845 0.991 0.773 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 22 23 24 25 27 26 28 30 29 - overlap 0.712 0.677 0.998 1.000 0.742 0.709 0.719 0.963 0.967 0.913 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 33 32 34 35 36 37 38 39 - overlap 0.943 0.859 0.929 0.947 0.798 0.880 0.963 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7510 (Exact = 3.7500) - - - Task times cpu: 24.1s wall: 24.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.40150000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X Exchange (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 224.4 - Time prior to 1st pass: 224.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6309.7692741147 -6.31D+03 1.12D-02 7.96D-01 227.1 - 6.50D-03 7.92D-01 - d= 0,ls=0.0,diis 2 -6309.7803787600 -1.11D-02 2.25D-03 9.19D-04 229.8 - 1.68D-03 5.81D-04 - d= 0,ls=0.0,diis 3 -6309.7808177135 -4.39D-04 7.03D-04 1.31D-04 232.6 - 4.87D-04 1.32D-04 - d= 0,ls=0.0,diis 4 -6309.7808835967 -6.59D-05 5.63D-05 2.76D-07 235.3 - 1.91D-04 6.99D-07 - d= 0,ls=0.0,diis 5 -6309.7808845117 -9.15D-07 1.25D-05 8.41D-09 238.1 - 6.56D-05 5.25D-08 - d= 0,ls=0.0,diis 6 -6309.7808845767 -6.50D-08 1.42D-06 1.50D-10 240.9 - 4.61D-06 1.53D-10 - - - Total DFT energy = -6309.780884576728 - One electron energy = -8690.965912391190 - Coulomb energy = 2541.826897905748 - Exchange-Corr. energy = -160.641870091287 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000089717 - - Total iterative time = 16.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.986759D+01 - MO Center= -4.3D-16, -7.9D-18, 7.3D-19, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.858446 1 Sb dxx 27 -0.859201 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.448838D+00 - MO Center= 5.1D-16, 1.3D-16, -5.2D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.190792 1 Sb s 3 0.700130 1 Sb s - 2 -0.263285 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.960432D+00 - MO Center= -4.4D-16, 1.1D-16, -7.1D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.086876 1 Sb px 10 -0.643785 1 Sb px - 14 0.407023 1 Sb py 11 -0.241091 1 Sb py - 7 -0.188597 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.960432D+00 - MO Center= 4.0D-16, -4.7D-16, -5.7D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.850696 1 Sb py 15 -0.689381 1 Sb pz - 11 -0.503889 1 Sb py 13 -0.411970 1 Sb px - 12 0.408339 1 Sb pz 10 0.244020 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.960432D+00 - MO Center= 1.3D-16, 3.0D-16, -1.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.933660 1 Sb pz 14 0.692313 1 Sb py - 12 -0.553031 1 Sb pz 11 -0.410075 1 Sb py - 9 -0.162011 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.442766D+00 - MO Center= 3.8D-16, -2.7D-16, -7.3D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.749906 1 Sb dxy 23 -0.644494 1 Sb dxy - 30 0.549825 1 Sb dxz 24 -0.202502 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.442766D+00 - MO Center= -1.7D-16, -6.1D-18, 6.8D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.752323 1 Sb dxz 24 -0.645384 1 Sb dxz - 29 -0.551456 1 Sb dxy 23 0.203102 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.442766D+00 - MO Center= 1.4D-17, 6.5D-16, -3.0D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.834632 1 Sb dyz 26 -0.675699 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.442766D+00 - MO Center= 5.1D-17, -2.4D-16, 4.8D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.052261 1 Sb dyy 33 -0.627347 1 Sb dzz - 28 -0.424914 1 Sb dxx 25 -0.387550 1 Sb dyy - 27 0.231053 1 Sb dzz 22 0.156497 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.442766D+00 - MO Center= -1.6D-16, 3.2D-17, 6.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.970429 1 Sb dxx 33 -0.855120 1 Sb dzz - 22 -0.357411 1 Sb dxx 27 0.314942 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-5.438698D-01 - MO Center= 2.4D-15, -2.1D-15, -2.7D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.660077 1 Sb s 6 0.490002 1 Sb s - 4 0.470445 1 Sb s 3 0.231497 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.442653D-01 - MO Center= -2.4D-15, -8.0D-15, -5.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.823715 1 Sb px 13 -0.417055 1 Sb px - 19 -0.265768 1 Sb px 17 0.254785 1 Sb py - 10 0.188563 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-2.442653D-01 - MO Center= -1.0D-15, 1.5D-15, -2.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.752265 1 Sb pz 17 -0.418578 1 Sb py - 15 -0.380880 1 Sb pz 21 -0.242716 1 Sb pz - 14 0.211931 1 Sb py 12 0.172207 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-2.442653D-01 - MO Center= 9.7D-16, 3.7D-15, 3.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.711859 1 Sb py 18 0.421329 1 Sb pz - 14 -0.360421 1 Sb py 16 -0.250210 1 Sb px - 20 -0.229679 1 Sb py 15 -0.213323 1 Sb pz - 11 0.162957 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.069232D-01 - MO Center= 2.9D-13, 5.6D-14, -1.6D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.162180 1 Sb s 5 -1.885463 1 Sb s - 34 -1.310592 1 Sb dxx 37 -1.310592 1 Sb dyy - 39 -1.310592 1 Sb dzz 28 -0.524343 1 Sb dxx - 31 -0.524343 1 Sb dyy 33 -0.524343 1 Sb dzz - 4 -0.441284 1 Sb s 3 -0.348426 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.518486D-01 - MO Center= -2.7D-13, -5.7D-14, 5.6D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.270261 1 Sb px 16 1.150289 1 Sb px - 20 0.409663 1 Sb py 13 -0.391755 1 Sb px - 17 0.370971 1 Sb py 10 0.169809 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.518486D-01 - MO Center= 1.0D-15, 3.4D-15, -1.6D-15, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.217624 1 Sb py 17 1.102623 1 Sb py - 19 -0.432267 1 Sb px 16 -0.391441 1 Sb px - 14 -0.375522 1 Sb py 21 -0.362202 1 Sb pz - 18 -0.327993 1 Sb pz 11 0.162772 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.518486D-01 - MO Center= 4.7D-15, 4.5D-14, 1.3D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.284599 1 Sb pz 18 1.163273 1 Sb pz - 15 -0.396177 1 Sb pz 20 0.387584 1 Sb py - 17 0.350978 1 Sb py 12 0.171726 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.690614D-01 - MO Center= -1.1D-14, -4.0D-14, -1.8D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.589411 1 Sb dyz 35 0.856859 1 Sb dxy - 32 -0.519049 1 Sb dyz 29 -0.279822 1 Sb dxy - 26 0.174633 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.690614D-01 - MO Center= -2.1D-15, 1.6D-17, -1.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.802447 1 Sb dxz 30 -0.588620 1 Sb dxz - 24 0.198040 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.690614D-01 - MO Center= -2.8D-15, -3.6D-16, 1.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.587822 1 Sb dxy 38 -0.853695 1 Sb dyz - 29 -0.518530 1 Sb dxy 32 0.278789 1 Sb dyz - 23 0.174458 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.690614D-01 - MO Center= -4.0D-16, -6.2D-16, 1.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.962252 1 Sb dyy 39 -0.828906 1 Sb dzz - 31 -0.314240 1 Sb dyy 33 0.270693 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 2.690614D-01 - MO Center= -4.2D-15, -1.3D-15, 8.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.034126 1 Sb dxx 39 -0.632544 1 Sb dzz - 37 -0.401582 1 Sb dyy 28 -0.337711 1 Sb dxx - 33 0.206568 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.873707D-01 - MO Center= -3.4D-15, -6.1D-16, 2.0D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.676507 1 Sb s 34 -2.585409 1 Sb dxx - 37 -2.585409 1 Sb dyy 39 -2.585409 1 Sb dzz - 28 -1.059859 1 Sb dxx 31 -1.059859 1 Sb dyy - 33 -1.059859 1 Sb dzz 5 0.839213 1 Sb s - 4 -0.548560 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.986488D+01 - MO Center= -6.8D-17, 3.0D-16, 7.8D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.988030 1 Sb dzz 25 -0.565328 1 Sb dyy - 22 -0.422701 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.439184D+00 - MO Center= 5.4D-16, 3.0D-16, -3.2D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.183590 1 Sb s 3 0.699639 1 Sb s - 2 -0.263247 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.948935D+00 - MO Center= 2.8D-16, 1.6D-16, 9.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.145718 1 Sb pz 12 -0.678532 1 Sb pz - 14 -0.240303 1 Sb py 9 -0.198774 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.948935D+00 - MO Center= -8.6D-16, -2.4D-16, -1.5D-19, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.963159 1 Sb px 14 0.648299 1 Sb py - 10 -0.570414 1 Sb px 11 -0.383944 1 Sb py - 7 -0.167101 1 Sb px 15 0.150873 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.948935D+00 - MO Center= 1.5D-16, -1.4D-16, -3.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.944824 1 Sb py 13 -0.665388 1 Sb px - 11 -0.559556 1 Sb py 10 0.394064 1 Sb px - 15 0.187875 1 Sb pz 8 -0.163920 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.428066D+00 - MO Center= -1.3D-16, 9.8D-19, 2.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.844015 1 Sb dxz 24 -0.678858 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.428066D+00 - MO Center= 5.8D-16, -3.2D-17, 2.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.714547 1 Sb dxy 32 0.679709 1 Sb dyz - 23 -0.631195 1 Sb dxy 26 -0.250229 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.428066D+00 - MO Center= 2.8D-16, 4.8D-16, -6.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.713400 1 Sb dyz 29 -0.679707 1 Sb dxy - 26 -0.630773 1 Sb dyz 23 0.250228 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.428066D+00 - MO Center= -4.9D-17, 1.6D-16, -2.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.054015 1 Sb dyy 33 -0.655960 1 Sb dzz - 28 -0.398055 1 Sb dxx 25 -0.388026 1 Sb dyy - 27 0.241486 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.428066D+00 - MO Center= 1.4D-16, -2.0D-17, -4.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.987203 1 Sb dxx 33 -0.838862 1 Sb dzz - 22 -0.363430 1 Sb dxx 27 0.308820 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-4.112528D-01 - MO Center= 2.1D-16, -6.8D-16, -3.8D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.617003 1 Sb s 4 0.564715 1 Sb s - 6 0.473170 1 Sb s 3 0.238436 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-5.406945D-02 - MO Center= -4.5D-15, -8.1D-15, -1.6D-14, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.709715 1 Sb px 19 -0.396842 1 Sb px - 13 -0.377304 1 Sb px 18 0.194058 1 Sb pz - 10 0.171122 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-5.406945D-02 - MO Center= -2.3D-15, 1.4D-15, 4.6D-16, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.580972 1 Sb py 18 0.447312 1 Sb pz - 20 -0.324855 1 Sb py 14 -0.308861 1 Sb py - 21 -0.250118 1 Sb pz 15 -0.237804 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-5.406945D-02 - MO Center= 7.2D-15, -1.1D-14, 3.0D-16, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.553421 1 Sb pz 17 -0.451471 1 Sb py - 21 -0.309449 1 Sb pz 15 -0.294214 1 Sb pz - 20 0.252443 1 Sb py 14 0.240014 1 Sb py - 16 -0.184177 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.879909D-01 - MO Center= -1.0D-12, 4.8D-13, 5.8D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.974657 1 Sb s 5 -1.910941 1 Sb s - 34 -1.225714 1 Sb dxx 37 -1.225714 1 Sb dyy - 39 -1.225714 1 Sb dzz 28 -0.490233 1 Sb dxx - 31 -0.490233 1 Sb dyy 33 -0.490233 1 Sb dzz - 4 -0.424109 1 Sb s 3 -0.348985 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.294771D-01 - MO Center= 9.1D-14, 1.3D-13, 3.2D-16, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.086829 1 Sb py 17 1.077601 1 Sb py - 19 0.726018 1 Sb px 16 0.719854 1 Sb px - 14 -0.378221 1 Sb py 13 -0.252658 1 Sb px - 11 0.164504 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.294771D-01 - MO Center= 1.8D-14, -1.3D-14, 1.3D-13, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.287607 1 Sb pz 18 1.276674 1 Sb pz - 15 -0.448093 1 Sb pz 12 0.194894 1 Sb pz - 19 0.188199 1 Sb px 16 0.186601 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.294771D-01 - MO Center= 8.8D-13, -5.9D-13, -1.9D-13, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.070414 1 Sb px 16 1.061326 1 Sb px - 20 -0.715649 1 Sb py 17 -0.709572 1 Sb py - 13 -0.372509 1 Sb px 14 0.249049 1 Sb py - 21 -0.224429 1 Sb pz 18 -0.222523 1 Sb pz - 10 0.162020 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.459449D-01 - MO Center= -2.1D-15, -7.9D-16, -3.9D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.539313 1 Sb dxy 38 0.776624 1 Sb dyz - 36 -0.538790 1 Sb dxz 29 -0.483274 1 Sb dxy - 32 -0.243824 1 Sb dyz 30 0.169156 1 Sb dxz - 23 0.161949 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 3.459449D-01 - MO Center= -1.8D-15, -2.1D-15, 1.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.384961 1 Sb dxz 38 1.155491 1 Sb dyz - 30 -0.434814 1 Sb dxz 32 -0.362772 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 3.459449D-01 - MO Center= -2.4D-15, 2.0D-14, 1.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.150920 1 Sb dyz 36 -1.026894 1 Sb dxz - 35 -0.940103 1 Sb dxy 32 -0.361336 1 Sb dyz - 30 0.322398 1 Sb dxz 29 0.295150 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.459449D-01 - MO Center= -2.6D-15, 1.5D-15, -1.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.023469 1 Sb dyy 34 -0.685267 1 Sb dxx - 39 -0.338202 1 Sb dzz 31 -0.321323 1 Sb dyy - 28 0.215143 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 3.459449D-01 - MO Center= -1.9D-17, 3.9D-17, 1.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.986540 1 Sb dzz 34 -0.786161 1 Sb dxx - 33 -0.309728 1 Sb dzz 28 0.246819 1 Sb dxx - 37 -0.200378 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 8.285803D-01 - MO Center= 1.6D-14, -7.7D-15, -1.2D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.846615 1 Sb s 34 -2.630517 1 Sb dxx - 37 -2.630517 1 Sb dyy 39 -2.630517 1 Sb dzz - 28 -1.086489 1 Sb dxx 31 -1.086489 1 Sb dyy - 33 -1.086489 1 Sb dzz 5 0.783557 1 Sb s - 4 -0.581958 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 9 8 7 10 - overlap 1.000 1.000 0.968 0.915 0.938 1.000 0.745 0.758 0.973 0.762 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 13 12 14 15 17 16 18 20 19 - overlap 0.644 0.807 0.818 0.822 1.000 0.941 0.721 0.670 0.877 0.954 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 27 26 28 29 31 - overlap 0.916 0.996 0.999 1.000 0.910 0.923 0.971 0.999 0.776 0.711 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 32 33 34 35 36 37 38 39 - overlap 0.913 0.788 0.796 0.793 0.832 0.832 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7508 (Exact = 3.7500) - - - Task times cpu: 18.4s wall: 18.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 revPBE Exchange (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 242.7 - Time prior to 1st pass: 242.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6312.1889031838 -6.31D+03 1.51D-02 7.61D-01 245.5 - 7.71D-03 7.64D-01 - d= 0,ls=0.0,diis 2 -6312.2013146391 -1.24D-02 7.33D-03 2.79D-03 248.2 - 5.40D-03 1.42D-03 - d= 0,ls=0.0,diis 3 -6312.2025261106 -1.21D-03 2.74D-03 1.52D-03 251.0 - 2.00D-03 9.94D-04 - d= 0,ls=0.0,diis 4 -6312.2035144986 -9.88D-04 1.69D-04 2.44D-06 253.7 - 1.13D-04 1.15D-06 - d= 0,ls=0.0,diis 5 -6312.2035169447 -2.45D-06 9.22D-06 1.00D-08 256.4 - 9.91D-06 4.43D-09 - d= 0,ls=0.0,diis 6 -6312.2035169544 -9.72D-09 8.87D-08 1.04D-12 259.2 - 8.09D-08 2.19D-13 - - - Total DFT energy = -6312.203516954411 - One electron energy = -8690.915173970727 - Coulomb energy = 2541.769451320194 - Exchange-Corr. energy = -163.057794303879 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000093288 - - Total iterative time = 16.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.921642D+01 - MO Center= -8.5D-17, 1.4D-16, -1.2D-18, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.941264 1 Sb dxx 25 -0.735135 1 Sb dyy - 27 -0.206129 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.031094D+00 - MO Center= -1.4D-16, 1.3D-16, 5.2D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.193809 1 Sb s 3 0.695475 1 Sb s - 2 -0.265396 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.621783D+00 - MO Center= 2.3D-16, -5.8D-16, -2.1D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.091307 1 Sb py 11 -0.647395 1 Sb py - 13 0.395250 1 Sb px 10 -0.234474 1 Sb px - 8 -0.189750 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.621783D+00 - MO Center= -1.7D-16, -3.7D-16, -8.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.014860 1 Sb pz 12 -0.602044 1 Sb pz - 13 0.578343 1 Sb px 10 -0.343090 1 Sb px - 9 -0.176457 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.621783D+00 - MO Center= 3.8D-16, 2.3D-17, 1.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.937402 1 Sb px 15 -0.563235 1 Sb pz - 10 -0.556093 1 Sb px 14 -0.416497 1 Sb py - 12 0.334127 1 Sb pz 11 0.247078 1 Sb py - 7 -0.162990 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.261217D+00 - MO Center= -1.2D-17, 4.7D-16, 1.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.832931 1 Sb dyz 26 -0.677014 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.261217D+00 - MO Center= -2.8D-16, -5.6D-18, 8.4D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.814227 1 Sb dxy 23 -0.670106 1 Sb dxy - 30 -0.262778 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.261217D+00 - MO Center= -1.5D-16, -1.8D-17, -7.1D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.815702 1 Sb dxz 24 -0.670651 1 Sb dxz - 29 0.266210 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.261217D+00 - MO Center= 1.3D-16, 1.4D-16, 1.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.045055 1 Sb dyy 28 -0.674286 1 Sb dxx - 25 -0.386003 1 Sb dyy 33 -0.370768 1 Sb dzz - 22 0.249055 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.261217D+00 - MO Center= -4.3D-17, 3.6D-18, 3.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.993016 1 Sb dzz 28 -0.817703 1 Sb dxx - 27 -0.366782 1 Sb dzz 22 0.302028 1 Sb dxx - 31 -0.175313 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-4.337901D-01 - MO Center= -8.4D-15, -3.4D-15, 4.6D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.661659 1 Sb s 4 0.511589 1 Sb s - 6 0.422042 1 Sb s 3 0.236762 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.805212D-01 - MO Center= 1.7D-15, -2.4D-15, 7.9D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.779255 1 Sb px 13 -0.394587 1 Sb px - 17 0.344451 1 Sb py 19 -0.257867 1 Sb px - 10 0.178720 1 Sb px 14 -0.174417 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-1.805212D-01 - MO Center= -7.3D-15, -7.6D-15, -5.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.665498 1 Sb py 18 0.495452 1 Sb pz - 14 -0.336984 1 Sb py 15 -0.250879 1 Sb pz - 16 -0.223407 1 Sb px 20 -0.220223 1 Sb py - 21 -0.163952 1 Sb pz 11 0.152630 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-1.805212D-01 - MO Center= 7.8D-15, -5.4D-15, 1.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.693118 1 Sb pz 17 -0.420402 1 Sb py - 15 -0.350970 1 Sb pz 16 0.284818 1 Sb px - 21 -0.229363 1 Sb pz 14 0.212876 1 Sb py - 12 0.158965 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 8.485146D-02 - MO Center= 4.5D-14, -4.5D-14, 1.2D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.941459 1 Sb s 5 -1.911211 1 Sb s - 34 -1.208460 1 Sb dxx 37 -1.208460 1 Sb dyy - 39 -1.208460 1 Sb dzz 28 -0.481358 1 Sb dxx - 31 -0.481358 1 Sb dyy 33 -0.481358 1 Sb dzz - 4 -0.412035 1 Sb s 3 -0.346077 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.183135D-01 - MO Center= -1.1D-14, 4.6D-14, 5.4D-15, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.340073 1 Sb py 17 1.218077 1 Sb py - 14 -0.415175 1 Sb py 11 0.180337 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.183135D-01 - MO Center= -3.5D-14, 3.1D-14, -6.4D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.322815 1 Sb px 16 1.202389 1 Sb px - 13 -0.409828 1 Sb px 21 0.214553 1 Sb pz - 18 0.195021 1 Sb pz 10 0.178015 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.183135D-01 - MO Center= 4.8D-14, 4.7D-15, -1.0D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.323449 1 Sb pz 18 1.202966 1 Sb pz - 15 -0.410024 1 Sb pz 19 -0.214387 1 Sb px - 16 -0.194870 1 Sb px 12 0.178100 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.094065D-01 - MO Center= 6.3D-15, -4.5D-15, 2.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.144606 1 Sb dyz 35 0.983123 1 Sb dxy - 36 -0.814380 1 Sb dxz 32 -0.376215 1 Sb dyz - 29 -0.323138 1 Sb dxy 34 -0.305703 1 Sb dxx - 30 0.267675 1 Sb dxz 39 0.254136 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 2.094065D-01 - MO Center= 1.1D-14, -1.6D-14, 9.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.388824 1 Sb dyz 35 -0.857265 1 Sb dxy - 36 0.551906 1 Sb dxz 32 -0.456486 1 Sb dyz - 34 0.310352 1 Sb dxx 29 0.281770 1 Sb dxy - 39 -0.186702 1 Sb dzz 30 -0.181403 1 Sb dxz - 26 0.154089 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.094065D-01 - MO Center= 3.1D-15, 8.1D-16, -6.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.952986 1 Sb dxy 39 -0.764923 1 Sb dzz - 36 0.703436 1 Sb dxz 37 0.535550 1 Sb dyy - 29 -0.313232 1 Sb dxy 33 0.251419 1 Sb dzz - 30 -0.231209 1 Sb dxz 34 0.229373 1 Sb dxx - 31 -0.176027 1 Sb dyy - - Vector 35 Occ=0.000000D+00 E= 2.094065D-01 - MO Center= -5.2D-14, -3.4D-15, 1.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.141599 1 Sb dxz 34 -0.794409 1 Sb dxx - 39 0.511228 1 Sb dzz 30 -0.375227 1 Sb dxz - 37 0.283181 1 Sb dyy 28 0.261110 1 Sb dxx - 33 -0.168033 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 2.094065D-01 - MO Center= 1.9D-15, 2.6D-15, 2.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 -0.837935 1 Sb dyy 35 0.806643 1 Sb dxy - 36 0.703833 1 Sb dxz 34 0.462189 1 Sb dxx - 39 0.375746 1 Sb dzz 31 0.275417 1 Sb dyy - 29 -0.265132 1 Sb dxy 30 -0.231339 1 Sb dxz - 28 -0.151915 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.147695D-01 - MO Center= -9.7D-15, 3.8D-15, 1.8D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.837861 1 Sb s 34 -2.612989 1 Sb dxx - 37 -2.612989 1 Sb dyy 39 -2.612989 1 Sb dzz - 28 -1.020667 1 Sb dxx 31 -1.020667 1 Sb dyy - 33 -1.020667 1 Sb dzz 5 0.716894 1 Sb s - 4 -0.461844 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.921430D+01 - MO Center= -3.5D-17, 6.6D-16, -5.6D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.989372 1 Sb dyy 27 -0.499041 1 Sb dzz - 22 -0.490331 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.026105D+00 - MO Center= -5.1D-16, -5.1D-18, 3.7D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.187099 1 Sb s 3 0.694952 1 Sb s - 2 -0.265389 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.616386D+00 - MO Center= 1.2D-16, 1.8D-16, 8.1D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.846475 1 Sb py 13 0.769499 1 Sb px - 11 -0.501994 1 Sb py 10 -0.456344 1 Sb px - 15 -0.252194 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.616386D+00 - MO Center= 2.0D-16, -3.9D-16, 1.3D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.846355 1 Sb px 14 -0.802320 1 Sb py - 10 -0.501922 1 Sb px 11 0.475808 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.616386D+00 - MO Center= -1.6D-16, -3.5D-17, 2.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.138610 1 Sb pz 12 -0.675242 1 Sb pz - 13 0.252597 1 Sb px 9 -0.197897 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.250031D+00 - MO Center= 1.4D-16, -2.0D-16, -1.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.837937 1 Sb dxy 23 -0.678582 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.250031D+00 - MO Center= 1.1D-17, -9.0D-16, -5.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.841941 1 Sb dyz 26 -0.680060 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.250031D+00 - MO Center= 3.1D-16, 7.2D-18, -3.7D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.837661 1 Sb dxz 24 -0.678480 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.250031D+00 - MO Center= -3.7D-17, 9.7D-21, -2.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.922884 1 Sb dxx 33 -0.919234 1 Sb dzz - 22 -0.340737 1 Sb dxx 27 0.339389 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.250031D+00 - MO Center= -1.8D-17, 7.6D-17, -5.0D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.063542 1 Sb dyy 33 -0.534881 1 Sb dzz - 28 -0.528660 1 Sb dxx 25 -0.392668 1 Sb dyy - 27 0.197483 1 Sb dzz 22 0.195186 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-3.460119D-01 - MO Center= -5.9D-15, -8.7D-15, 6.7D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.636426 1 Sb s 4 0.573444 1 Sb s - 6 0.567603 1 Sb s 3 0.241319 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-9.084615D-02 - MO Center= -1.1D-15, -4.6D-15, 1.3D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.754414 1 Sb py 14 -0.393370 1 Sb py - 20 -0.364346 1 Sb py 11 0.178391 1 Sb py - 16 -0.158591 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-9.084615D-02 - MO Center= -3.1D-15, -1.3D-15, -4.7D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.690763 1 Sb pz 15 -0.360181 1 Sb pz - 16 -0.351233 1 Sb px 21 -0.333606 1 Sb pz - 13 0.183142 1 Sb px 19 0.169629 1 Sb px - 12 0.163340 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-9.084615D-02 - MO Center= -7.2D-15, 2.2D-14, -1.3D-14, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.672313 1 Sb px 13 -0.350561 1 Sb px - 18 0.342255 1 Sb pz 19 -0.324695 1 Sb px - 15 -0.178460 1 Sb pz 17 0.177137 1 Sb py - 21 -0.165293 1 Sb pz 10 0.158977 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.270991D-01 - MO Center= -3.4D-16, -7.1D-15, 1.3D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.076109 1 Sb s 5 -1.872322 1 Sb s - 34 -1.272906 1 Sb dxx 37 -1.272906 1 Sb dyy - 39 -1.272906 1 Sb dzz 28 -0.534017 1 Sb dxx - 31 -0.534017 1 Sb dyy 33 -0.534017 1 Sb dzz - 4 -0.479336 1 Sb s 3 -0.350864 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.640563D-01 - MO Center= 1.8D-15, -1.7D-14, -4.4D-15, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.270716 1 Sb py 17 1.227802 1 Sb py - 14 -0.426407 1 Sb py 21 0.344063 1 Sb pz - 18 0.332443 1 Sb pz 11 0.185517 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.640563D-01 - MO Center= -3.8D-14, 2.9D-14, -1.1D-13, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.214548 1 Sb pz 18 1.173530 1 Sb pz - 19 0.412233 1 Sb px 15 -0.407559 1 Sb pz - 16 0.398311 1 Sb px 20 -0.305394 1 Sb py - 17 -0.295081 1 Sb py 12 0.177317 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.640563D-01 - MO Center= 3.6D-14, 7.0D-15, -1.4D-14, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.250265 1 Sb px 16 1.208041 1 Sb px - 13 -0.419545 1 Sb px 21 -0.380556 1 Sb pz - 18 -0.367704 1 Sb pz 10 0.182531 1 Sb px - 20 0.174193 1 Sb py 17 0.168310 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.097378D-01 - MO Center= 5.8D-15, 1.1D-15, 6.6D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.986585 1 Sb dxx 39 -0.738313 1 Sb dzz - 28 -0.313517 1 Sb dxx 38 -0.293864 1 Sb dyz - 37 -0.248272 1 Sb dyy 33 0.234621 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 3.097378D-01 - MO Center= -1.4D-17, 2.9D-15, -3.8D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.515741 1 Sb dxy 38 -0.814431 1 Sb dyz - 29 -0.481672 1 Sb dxy 36 0.439415 1 Sb dxz - 32 0.258809 1 Sb dyz 34 -0.168446 1 Sb dxx - 23 0.162049 1 Sb dxy 37 0.161100 1 Sb dyy - - Vector 34 Occ=0.000000D+00 E= 3.097378D-01 - MO Center= 2.1D-15, 4.1D-15, -2.9D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.191428 1 Sb dxz 38 1.151773 1 Sb dyz - 35 0.387969 1 Sb dxy 30 -0.378611 1 Sb dxz - 32 -0.366010 1 Sb dyz 37 -0.348919 1 Sb dyy - 34 0.188454 1 Sb dxx 39 0.160466 1 Sb dzz - - Vector 35 Occ=0.000000D+00 E= 3.097378D-01 - MO Center= 1.3D-15, 3.3D-15, -3.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.859285 1 Sb dxz 37 0.845629 1 Sb dyy - 39 -0.628015 1 Sb dzz 35 -0.458228 1 Sb dxy - 30 -0.273063 1 Sb dxz 31 -0.268724 1 Sb dyy - 34 -0.217614 1 Sb dxx 33 0.199570 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 3.097378D-01 - MO Center= 9.3D-15, -2.8D-14, 1.8D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.088947 1 Sb dyz 36 -0.954683 1 Sb dxz - 35 0.767348 1 Sb dxy 37 0.403873 1 Sb dyy - 39 -0.349609 1 Sb dzz 32 -0.346045 1 Sb dyz - 30 0.303379 1 Sb dxz 29 -0.243848 1 Sb dxy - - Vector 37 Occ=0.000000D+00 E= 7.819652D-01 - MO Center= 7.2D-16, -1.2D-15, -1.0D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.710880 1 Sb s 34 -2.580199 1 Sb dxx - 37 -2.580199 1 Sb dyy 39 -2.580199 1 Sb dzz - 28 -0.990052 1 Sb dxx 31 -0.990052 1 Sb dyy - 33 -0.990052 1 Sb dzz 5 0.721170 1 Sb s - 4 -0.431555 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 9 7 8 11 - overlap 1.000 1.000 0.959 0.955 0.915 1.000 0.982 0.948 0.963 0.730 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 13 14 15 16 18 17 20 19 - overlap 0.810 0.895 0.740 0.737 1.000 0.923 0.944 0.868 0.999 0.976 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 23 22 24 27 25 25 28 29 31 - overlap 0.977 0.985 0.986 1.000 0.819 0.747 0.625 1.000 0.959 0.883 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 36 33 35 32 34 37 38 39 - overlap 0.856 0.820 0.716 0.594 0.769 0.610 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7513 (Exact = 3.7500) - - - Task times cpu: 18.3s wall: 18.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 RPBE Exchange (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 261.0 - Time prior to 1st pass: 261.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6312.2752309971 -6.31D+03 1.51D-02 7.27D-01 263.8 - 7.73D-03 7.30D-01 - d= 0,ls=0.0,diis 2 -6312.2872588963 -1.20D-02 7.45D-03 2.79D-03 266.5 - 5.61D-03 1.46D-03 - d= 0,ls=0.0,diis 3 -6312.2884291310 -1.17D-03 2.85D-03 1.59D-03 269.3 - 2.05D-03 1.04D-03 - d= 0,ls=0.0,diis 4 -6312.2894918457 -1.06D-03 1.74D-04 2.45D-06 272.1 - 9.75D-05 1.22D-06 - d= 0,ls=0.0,diis 5 -6312.2894943355 -2.49D-06 9.42D-06 1.08D-08 274.8 - 1.40D-05 5.37D-09 - d= 0,ls=0.0,diis 6 -6312.2894943465 -1.10D-08 2.22D-07 3.25D-12 277.5 - 1.87D-07 9.07D-13 - - - Total DFT energy = -6312.289494346476 - One electron energy = -8690.876491727024 - Coulomb energy = 2541.730778955216 - Exchange-Corr. energy = -163.143781574669 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000093880 - - Total iterative time = 16.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.921669D+01 - MO Center= -2.4D-16, 1.1D-17, -1.8D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.894838 1 Sb dxx 27 -0.818699 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.032466D+00 - MO Center= -1.5D-15, -2.6D-17, -5.6D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.193242 1 Sb s 3 0.695345 1 Sb s - 2 -0.265362 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.622822D+00 - MO Center= -6.5D-16, 6.6D-17, -2.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.143082 1 Sb pz 12 -0.678061 1 Sb pz - 14 -0.202900 1 Sb py 9 -0.198734 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.622822D+00 - MO Center= 7.7D-16, 4.4D-16, -1.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.844930 1 Sb px 14 0.771468 1 Sb py - 10 -0.501202 1 Sb px 11 -0.457625 1 Sb py - 15 0.245887 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.622822D+00 - MO Center= 5.2D-16, -6.8D-16, -1.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -0.856271 1 Sb py 13 0.796177 1 Sb px - 11 0.507928 1 Sb py 10 -0.472282 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.261883D+00 - MO Center= 3.0D-16, 2.3D-16, 2.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.326229 1 Sb dyz 29 1.251756 1 Sb dxy - 26 -0.489823 1 Sb dyz 23 -0.462318 1 Sb dxy - 30 -0.212268 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.261883D+00 - MO Center= -1.5D-16, -1.9D-17, 1.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.340353 1 Sb dxy 32 -1.215955 1 Sb dyz - 23 -0.495040 1 Sb dxy 26 0.449095 1 Sb dyz - 30 0.309245 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.261883D+00 - MO Center= 6.4D-16, 1.2D-16, 2.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.796564 1 Sb dxz 24 -0.663534 1 Sb dxz - 32 0.365615 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.261883D+00 - MO Center= 2.2D-16, 1.8D-16, -3.9D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.939417 1 Sb dxx 31 -0.894071 1 Sb dyy - 22 -0.346960 1 Sb dxx 25 0.330212 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.261883D+00 - MO Center= 7.3D-19, 8.4D-17, 2.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.059031 1 Sb dzz 31 -0.568451 1 Sb dyy - 28 -0.490580 1 Sb dxx 27 -0.391137 1 Sb dzz - 25 0.209949 1 Sb dyy 22 0.181188 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.338891D-01 - MO Center= -2.0D-14, 4.4D-15, -9.6D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.662713 1 Sb s 4 0.510274 1 Sb s - 6 0.418554 1 Sb s 3 0.236676 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.807052D-01 - MO Center= -9.2D-15, 1.0D-15, 7.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.858065 1 Sb pz 15 -0.434561 1 Sb pz - 21 -0.285113 1 Sb pz 12 0.196811 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-1.807052D-01 - MO Center= -1.5D-15, -4.9D-15, -7.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.809628 1 Sb py 14 -0.410031 1 Sb py - 16 0.285255 1 Sb px 20 -0.269019 1 Sb py - 11 0.185701 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-1.807052D-01 - MO Center= 2.8D-14, 1.1D-14, -1.3D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.809293 1 Sb px 13 -0.409861 1 Sb px - 17 -0.285169 1 Sb py 19 -0.268907 1 Sb px - 10 0.185624 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 8.486355D-02 - MO Center= 4.8D-14, 7.7D-14, -2.1D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.957499 1 Sb s 5 -1.907274 1 Sb s - 34 -1.215795 1 Sb dxx 37 -1.215795 1 Sb dyy - 39 -1.215795 1 Sb dzz 28 -0.486219 1 Sb dxx - 31 -0.486219 1 Sb dyy 33 -0.486219 1 Sb dzz - 4 -0.417055 1 Sb s 3 -0.346233 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.161126D-01 - MO Center= 2.7D-14, -1.0D-14, 4.6D-15, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.138476 1 Sb px 16 1.035467 1 Sb px - 20 -0.693593 1 Sb py 17 -0.630837 1 Sb py - 13 -0.352970 1 Sb px 14 0.215040 1 Sb py - 10 0.153308 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.161126D-01 - MO Center= -8.3D-14, -1.3D-13, 9.2D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.941566 1 Sb py 17 0.856374 1 Sb py - 21 -0.690065 1 Sb pz 19 0.659020 1 Sb px - 18 -0.627629 1 Sb pz 16 0.599393 1 Sb px - 14 -0.291921 1 Sb py 15 0.213946 1 Sb pz - 13 -0.204321 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.161126D-01 - MO Center= 1.6D-14, 5.1D-14, 1.0D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.140617 1 Sb pz 18 1.037415 1 Sb pz - 20 0.655306 1 Sb py 17 0.596015 1 Sb py - 15 -0.353634 1 Sb pz 19 0.258089 1 Sb px - 16 0.234737 1 Sb px 14 -0.203169 1 Sb py - 12 0.153596 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.091860D-01 - MO Center= -8.6D-16, 9.6D-15, 1.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.803271 1 Sb dyz 32 -0.592500 1 Sb dyz - 26 0.199982 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.091860D-01 - MO Center= -3.2D-15, -1.4D-14, 3.7D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.805329 1 Sb dxy 29 -0.593176 1 Sb dxy - 23 0.200210 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.091860D-01 - MO Center= 2.4D-14, 2.0D-15, 2.4D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.798923 1 Sb dxz 30 -0.591071 1 Sb dxz - 24 0.199499 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.091860D-01 - MO Center= 6.7D-16, -6.9D-16, 6.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.013621 1 Sb dzz 34 -0.717527 1 Sb dxx - 33 -0.333045 1 Sb dzz 37 -0.296094 1 Sb dyy - 28 0.235757 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.091860D-01 - MO Center= -2.5D-14, 7.5D-16, -6.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.995421 1 Sb dyy 34 -0.751342 1 Sb dxx - 31 -0.327065 1 Sb dyy 28 0.246868 1 Sb dxx - 39 -0.244079 1 Sb dzz 36 -0.154869 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 7.133024D-01 - MO Center= -1.6D-15, 1.2D-15, 1.4D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.827022 1 Sb s 34 -2.610747 1 Sb dxx - 37 -2.610747 1 Sb dyy 39 -2.610747 1 Sb dzz - 28 -1.021606 1 Sb dxx 31 -1.021606 1 Sb dyy - 33 -1.021606 1 Sb dzz 5 0.723706 1 Sb s - 4 -0.464390 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.921458D+01 - MO Center= -5.2D-17, -2.6D-16, 3.2D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.990978 1 Sb dxx 25 -0.544784 1 Sb dyy - 27 -0.446194 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.027605D+00 - MO Center= -1.3D-15, 3.1D-17, -8.9D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.186145 1 Sb s 3 0.694784 1 Sb s - 2 -0.265346 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.617585D+00 - MO Center= 4.3D-17, 5.0D-17, 9.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.125963 1 Sb pz 12 -0.667693 1 Sb pz - 13 0.319767 1 Sb px 9 -0.195680 1 Sb pz - 10 -0.189621 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.617585D+00 - MO Center= -1.2D-16, 1.7D-16, -6.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.112124 1 Sb px 10 -0.659487 1 Sb px - 15 -0.307130 1 Sb pz 14 0.203040 1 Sb py - 7 -0.193275 1 Sb px 12 0.182127 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.617585D+00 - MO Center= -5.3D-16, 2.2D-16, -4.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.152744 1 Sb py 11 -0.683574 1 Sb py - 8 -0.200334 1 Sb py 13 -0.182493 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.250832D+00 - MO Center= -3.8D-17, -2.0D-17, 3.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.696894 1 Sb dyz 26 -0.626458 1 Sb dyz - 29 -0.527857 1 Sb dxy 30 -0.486085 1 Sb dxz - 23 0.194874 1 Sb dxy 24 0.179453 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.250832D+00 - MO Center= 5.6D-16, -1.9D-16, 1.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.725055 1 Sb dxy 23 -0.636855 1 Sb dxy - 32 0.603565 1 Sb dyz 30 0.233356 1 Sb dxz - 26 -0.222824 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.250832D+00 - MO Center= 3.6D-16, 7.3D-17, -1.4D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.760532 1 Sb dxz 24 -0.649952 1 Sb dxz - 32 0.387624 1 Sb dyz 29 -0.373406 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.250832D+00 - MO Center= 6.3D-16, -2.8D-16, -1.1D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.008667 1 Sb dxx 31 -0.796727 1 Sb dyy - 22 -0.372379 1 Sb dxx 25 0.294135 1 Sb dyy - 33 -0.211939 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.250832D+00 - MO Center= 4.3D-17, 8.7D-17, -1.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.041501 1 Sb dzz 31 -0.704487 1 Sb dyy - 27 -0.384501 1 Sb dzz 28 -0.337015 1 Sb dxx - 25 0.260082 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-3.449117D-01 - MO Center= -1.2D-14, 7.7D-15, -1.1D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.625091 1 Sb s 6 0.591221 1 Sb s - 4 0.575696 1 Sb s 3 0.239909 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-9.151613D-02 - MO Center= 3.7D-14, 3.0D-14, -7.9D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.577943 1 Sb pz 17 0.366695 1 Sb py - 16 0.334224 1 Sb px 15 -0.303034 1 Sb pz - 21 -0.294310 1 Sb pz 14 -0.192270 1 Sb py - 20 -0.186735 1 Sb py 13 -0.175245 1 Sb px - 19 -0.170199 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-9.151613D-02 - MO Center= -1.7D-14, 2.3D-14, 7.5D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.589336 1 Sb px 18 -0.450525 1 Sb pz - 13 -0.309008 1 Sb px 19 -0.300112 1 Sb px - 15 0.236225 1 Sb pz 21 0.229424 1 Sb pz - 17 0.172914 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-9.151613D-02 - MO Center= -2.1D-14, -1.7D-14, 1.7D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.644844 1 Sb py 16 -0.348089 1 Sb px - 14 -0.338113 1 Sb py 20 -0.328378 1 Sb py - 18 -0.207843 1 Sb pz 13 0.182514 1 Sb px - 19 0.177260 1 Sb px 11 0.153385 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.220523D-01 - MO Center= -1.5D-13, -4.9D-13, -2.4D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.062488 1 Sb s 5 -1.880028 1 Sb s - 34 -1.267451 1 Sb dxx 37 -1.267451 1 Sb dyy - 39 -1.267451 1 Sb dzz 28 -0.528355 1 Sb dxx - 31 -0.528355 1 Sb dyy 33 -0.528355 1 Sb dzz - 4 -0.473983 1 Sb s 3 -0.351467 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.636981D-01 - MO Center= 6.8D-14, 5.3D-13, 9.9D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.283732 1 Sb py 17 1.251869 1 Sb py - 14 -0.436071 1 Sb py 21 0.254309 1 Sb pz - 18 0.247997 1 Sb pz 11 0.189777 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.636981D-01 - MO Center= 1.1D-13, -1.2D-14, -1.8D-16, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.307983 1 Sb px 16 1.275518 1 Sb px - 13 -0.444309 1 Sb px 10 0.193362 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.636981D-01 - MO Center= -3.2D-15, -2.8D-14, 1.3D-13, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.289551 1 Sb pz 18 1.257544 1 Sb pz - 15 -0.438048 1 Sb pz 20 -0.251350 1 Sb py - 17 -0.245112 1 Sb py 12 0.190637 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.091213D-01 - MO Center= -4.2D-14, -2.9D-14, -1.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.319515 1 Sb dxy 36 0.877253 1 Sb dxz - 38 -0.800435 1 Sb dyz 29 -0.418859 1 Sb dxy - 30 -0.278470 1 Sb dxz 32 0.254085 1 Sb dyz - 37 0.190586 1 Sb dyy - - Vector 33 Occ=0.000000D+00 E= 3.091213D-01 - MO Center= 1.2D-15, -3.3D-15, 3.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.613773 1 Sb dyz 35 0.708782 1 Sb dxy - 32 -0.512266 1 Sb dyz 36 0.377817 1 Sb dxz - 29 -0.224991 1 Sb dxy 26 0.172313 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 3.091213D-01 - MO Center= -1.0D-15, 1.4D-15, -2.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.519534 1 Sb dxz 35 -0.973664 1 Sb dxy - 30 -0.482351 1 Sb dxz 29 0.309074 1 Sb dxy - 24 0.162251 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 3.091213D-01 - MO Center= 3.4D-16, -3.0D-15, 2.5D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.957702 1 Sb dzz 37 -0.801163 1 Sb dyy - 33 -0.304007 1 Sb dzz 31 0.254316 1 Sb dyy - 35 0.246336 1 Sb dxy 36 0.184070 1 Sb dxz - 34 -0.156540 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 3.091213D-01 - MO Center= 3.4D-14, -3.9D-15, -6.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.028089 1 Sb dxx 37 -0.638659 1 Sb dyy - 39 -0.389430 1 Sb dzz 28 -0.326350 1 Sb dxx - 31 0.202732 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.833969D-01 - MO Center= 2.0D-15, -5.7D-15, 5.5D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.718350 1 Sb s 34 -2.582168 1 Sb dxx - 37 -2.582168 1 Sb dyy 39 -2.582168 1 Sb dzz - 28 -0.991226 1 Sb dxx 31 -0.991226 1 Sb dyy - 33 -0.991226 1 Sb dzz 5 0.718770 1 Sb s - 4 -0.433031 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 9 8 7 11 - overlap 1.000 1.000 0.758 0.923 0.700 1.000 0.956 0.957 0.914 0.879 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 10 13 14 15 16 17 18 20 19 - overlap 0.940 0.911 0.873 0.875 1.000 0.912 0.745 0.830 0.860 0.864 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 27 27 28 30 31 - overlap 0.986 0.987 0.986 1.000 0.748 0.644 0.718 1.000 0.895 0.653 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 33 32 34 35 36 37 38 39 - overlap 0.733 0.881 0.720 0.837 0.808 0.807 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7514 (Exact = 3.7500) - - - Task times cpu: 18.3s wall: 18.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PKZB Exchange (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 279.4 - Time prior to 1st pass: 279.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6310.1218924144 -6.31D+03 1.48D-02 8.24D-01 282.5 - 7.65D-03 8.27D-01 - d= 0,ls=0.0,diis 2 -6310.1353838947 -1.35D-02 6.01D-03 2.26D-03 285.6 - 5.56D-03 1.16D-03 - d= 0,ls=0.0,diis 3 -6310.1364166897 -1.03D-03 2.18D-03 1.04D-03 288.7 - 1.74D-03 7.15D-04 - d= 0,ls=0.0,diis 4 -6310.1370653259 -6.49D-04 1.36D-04 1.53D-06 291.8 - 7.69D-05 7.79D-07 - d= 0,ls=0.0,diis 5 -6310.1370668197 -1.49D-06 7.58D-06 9.41D-09 294.9 - 1.46D-05 4.84D-09 - d= 0,ls=0.0,diis 6 -6310.1370668283 -8.59D-09 2.35D-07 3.91D-12 298.0 - 2.88D-07 1.02D-12 - - - Total DFT energy = -6310.137066828289 - One electron energy = -8690.837459142049 - Coulomb energy = 2541.687442674210 - Exchange-Corr. energy = -160.987050360450 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000088461 - - Total iterative time = 18.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.920484D+01 - MO Center= -9.4D-17, 1.2D-17, 1.7D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.903262 1 Sb dxx 25 -0.799996 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.039538D+00 - MO Center= 7.8D-16, 4.3D-16, -1.1D-15, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.186210 1 Sb s 3 0.697169 1 Sb s - 2 -0.264491 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.624854D+00 - MO Center= -8.5D-16, 4.4D-16, -3.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.151313 1 Sb px 10 -0.682918 1 Sb px - 7 -0.200204 1 Sb px 14 0.190102 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.624854D+00 - MO Center= 3.3D-16, -2.8D-16, 9.2D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.020755 1 Sb pz 12 -0.605476 1 Sb pz - 14 -0.571740 1 Sb py 11 0.339136 1 Sb py - 9 -0.177501 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.624854D+00 - MO Center= 1.4D-16, 6.4D-16, -2.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.003054 1 Sb py 11 -0.594976 1 Sb py - 15 0.565438 1 Sb pz 12 -0.335398 1 Sb pz - 13 -0.208099 1 Sb px 8 -0.174423 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.258664D+00 - MO Center= -2.0D-16, -6.4D-17, 2.3D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.658821 1 Sb dxy 30 -0.637269 1 Sb dxz - 23 -0.612830 1 Sb dxy 32 0.459215 1 Sb dyz - 24 0.235430 1 Sb dxz 26 -0.169651 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.258664D+00 - MO Center= 3.2D-16, -1.5D-16, 4.4D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.552480 1 Sb dxz 29 0.764914 1 Sb dxy - 32 -0.610618 1 Sb dyz 24 -0.573543 1 Sb dxz - 23 -0.282587 1 Sb dxy 26 0.225585 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.258664D+00 - MO Center= -1.8D-16, -3.4D-16, 4.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.667226 1 Sb dyz 30 0.741290 1 Sb dxz - 26 -0.615935 1 Sb dyz 24 -0.273860 1 Sb dxz - 29 -0.178293 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.258664D+00 - MO Center= -1.1D-16, 2.3D-17, 6.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.053801 1 Sb dzz 28 -0.609560 1 Sb dxx - 31 -0.444241 1 Sb dyy 27 -0.389313 1 Sb dzz - 22 0.225194 1 Sb dxx 25 0.164119 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.258664D+00 - MO Center= 1.9D-16, -5.2D-17, 4.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.961956 1 Sb dyy 28 -0.866069 1 Sb dxx - 25 -0.355382 1 Sb dyy 22 0.319958 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.344174D-01 - MO Center= 1.4D-14, 1.0D-14, -1.7D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.655324 1 Sb s 4 0.495697 1 Sb s - 6 0.427410 1 Sb s 3 0.234316 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.805761D-01 - MO Center= 2.2D-14, 1.5D-14, 2.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.865151 1 Sb pz 15 -0.437190 1 Sb pz - 21 -0.276598 1 Sb pz 12 0.197972 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-1.805761D-01 - MO Center= -1.0D-14, -1.5D-15, -5.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.860207 1 Sb px 13 -0.434691 1 Sb px - 19 -0.275017 1 Sb px 10 0.196841 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-1.805761D-01 - MO Center= 6.0D-15, -3.3D-15, -1.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.859618 1 Sb py 14 -0.434393 1 Sb py - 20 -0.274829 1 Sb py 11 0.196706 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.012429D-01 - MO Center= 9.4D-14, 3.6D-13, -2.3D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.886208 1 Sb s 5 -1.920892 1 Sb s - 34 -1.185008 1 Sb dxx 37 -1.185008 1 Sb dyy - 39 -1.185008 1 Sb dzz 28 -0.472522 1 Sb dxx - 31 -0.472522 1 Sb dyy 33 -0.472522 1 Sb dzz - 4 -0.411558 1 Sb s 3 -0.348079 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.317810D-01 - MO Center= -1.8D-14, 1.7D-14, 2.3D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.330372 1 Sb pz 18 1.203097 1 Sb pz - 15 -0.409395 1 Sb pz 12 0.177769 1 Sb pz - 19 -0.172469 1 Sb px 16 -0.155969 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.317810D-01 - MO Center= -1.3D-15, -3.7D-13, 1.1D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.341438 1 Sb py 17 1.213104 1 Sb py - 14 -0.412800 1 Sb py 11 0.179247 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.317810D-01 - MO Center= -6.7D-14, 2.7D-15, -3.1D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.331144 1 Sb px 16 1.203795 1 Sb px - 13 -0.409632 1 Sb px 10 0.177872 1 Sb px - 21 0.172105 1 Sb pz 18 0.155640 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.147571D-01 - MO Center= -4.8D-15, 2.4D-15, -2.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.016033 1 Sb dzz 37 -0.578568 1 Sb dyy - 34 -0.437465 1 Sb dxx 33 -0.334619 1 Sb dzz - 36 0.273872 1 Sb dxz 38 -0.213909 1 Sb dyz - 31 0.190545 1 Sb dyy 35 0.153352 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.147571D-01 - MO Center= -7.4D-15, -2.2D-14, 1.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.513165 1 Sb dyz 35 0.752948 1 Sb dxy - 36 0.631720 1 Sb dxz 32 -0.498343 1 Sb dyz - 29 -0.247974 1 Sb dxy 30 -0.208050 1 Sb dxz - 26 0.168266 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.147571D-01 - MO Center= -5.2D-15, -1.6D-14, -2.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.626069 1 Sb dxy 38 -0.741927 1 Sb dyz - 29 -0.535527 1 Sb dxy 32 0.244345 1 Sb dyz - 23 0.180821 1 Sb dxy 36 -0.153413 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.147571D-01 - MO Center= -1.9D-14, 7.0D-15, 4.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.658518 1 Sb dxz 38 -0.601845 1 Sb dyz - 30 -0.546214 1 Sb dxz 32 0.198210 1 Sb dyz - 24 0.184429 1 Sb dxz 37 0.175446 1 Sb dyy - 39 -0.175102 1 Sb dzz 35 -0.159300 1 Sb dxy - - Vector 36 Occ=0.000000D+00 E= 2.147571D-01 - MO Center= -3.6D-15, -3.6D-15, -8.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.944698 1 Sb dxx 37 -0.845388 1 Sb dyy - 28 -0.311125 1 Sb dxx 31 0.278419 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.377153D-01 - MO Center= -3.8D-16, 1.8D-15, 4.1D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.879525 1 Sb s 34 -2.620768 1 Sb dxx - 37 -2.620768 1 Sb dyy 39 -2.620768 1 Sb dzz - 28 -1.016906 1 Sb dxx 31 -1.016906 1 Sb dyy - 33 -1.016906 1 Sb dzz 5 0.695801 1 Sb s - 4 -0.448958 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.920272D+01 - MO Center= 1.2D-16, 3.0D-16, -3.4D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.985193 1 Sb dzz 25 -0.595448 1 Sb dyy - 22 -0.389744 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.035660D+00 - MO Center= 1.2D-15, 2.2D-16, -1.1D-15, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.177829 1 Sb s 3 0.696306 1 Sb s - 2 -0.264369 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.620813D+00 - MO Center= -5.4D-16, 1.0D-16, -2.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.165641 1 Sb px 10 -0.691242 1 Sb px - 7 -0.202631 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.620813D+00 - MO Center= 4.7D-16, -5.5D-17, 3.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.109987 1 Sb pz 12 -0.658238 1 Sb pz - 14 -0.360169 1 Sb py 11 0.213585 1 Sb py - 9 -0.192956 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.620813D+00 - MO Center= 5.4D-16, 1.4D-16, -3.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.113982 1 Sb py 11 -0.660607 1 Sb py - 15 0.356619 1 Sb pz 12 -0.211480 1 Sb pz - 8 -0.193651 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.248253D+00 - MO Center= -3.7D-16, -5.2D-17, -1.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.788144 1 Sb dxz 24 -0.660317 1 Sb dxz - 29 0.439040 1 Sb dxy 23 -0.162127 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.248253D+00 - MO Center= -1.3D-17, -3.6D-17, 1.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.840208 1 Sb dyz 26 -0.679544 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.248253D+00 - MO Center= -9.4D-16, 1.7D-15, -3.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.763001 1 Sb dxy 23 -0.651033 1 Sb dxy - 30 -0.435653 1 Sb dxz 28 -0.163699 1 Sb dxx - 24 0.160876 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.248253D+00 - MO Center= 1.5D-16, 1.7D-17, -6.6D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.038543 1 Sb dzz 28 -0.670118 1 Sb dxx - 27 -0.383508 1 Sb dzz 31 -0.368425 1 Sb dyy - 22 0.247458 1 Sb dxx 29 -0.246558 1 Sb dxy - - Vector 23 Occ=1.000000D+00 E=-1.248253D+00 - MO Center= -1.6D-16, -3.8D-16, -1.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.996708 1 Sb dyy 28 -0.809318 1 Sb dxx - 25 -0.368060 1 Sb dyy 22 0.298861 1 Sb dxx - 33 -0.187390 1 Sb dzz 29 -0.161341 1 Sb dxy - - Vector 24 Occ=1.000000D+00 E=-3.376155D-01 - MO Center= 1.6D-14, 9.2D-15, -1.7D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.623885 1 Sb s 6 0.603252 1 Sb s - 4 0.578449 1 Sb s 3 0.241331 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-7.979405D-02 - MO Center= -5.6D-15, 5.8D-16, 1.6D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.715083 1 Sb px 13 -0.376733 1 Sb px - 19 -0.373259 1 Sb px 17 0.220895 1 Sb py - 10 0.171024 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-7.979405D-02 - MO Center= 5.1D-15, 9.1D-15, -1.0D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.536883 1 Sb py 18 -0.477005 1 Sb pz - 14 -0.282850 1 Sb py 20 -0.280242 1 Sb py - 15 0.251305 1 Sb pz 21 0.248987 1 Sb pz - 16 -0.234272 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-7.979405D-02 - MO Center= 8.2D-15, 1.7D-15, -6.0D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.576719 1 Sb pz 17 0.483345 1 Sb py - 15 -0.303837 1 Sb pz 21 -0.301036 1 Sb pz - 14 -0.254645 1 Sb py 20 -0.252297 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.338660D-01 - MO Center= 1.3D-13, 4.3D-14, -1.7D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.135165 1 Sb s 5 -1.861070 1 Sb s - 34 -1.301693 1 Sb dxx 37 -1.301693 1 Sb dyy - 39 -1.301693 1 Sb dzz 28 -0.552804 1 Sb dxx - 31 -0.552804 1 Sb dyy 33 -0.552804 1 Sb dzz - 4 -0.502598 1 Sb s 3 -0.353806 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.727901D-01 - MO Center= 7.4D-16, 6.0D-14, 1.1D-13, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.159047 1 Sb pz 18 1.135207 1 Sb pz - 20 0.615882 1 Sb py 17 0.603215 1 Sb py - 15 -0.396548 1 Sb pz 14 -0.210714 1 Sb py - 12 0.172669 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.727901D-01 - MO Center= 8.7D-15, -9.9D-14, 5.1D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.155731 1 Sb py 17 1.131959 1 Sb py - 21 -0.612753 1 Sb pz 18 -0.600149 1 Sb pz - 14 -0.395413 1 Sb py 15 0.209643 1 Sb pz - 11 0.172175 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.727901D-01 - MO Center= -1.5D-13, -1.4D-14, 9.4D-15, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.308039 1 Sb px 16 1.281135 1 Sb px - 13 -0.447523 1 Sb px 10 0.194865 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.326754D-01 - MO Center= 1.7D-15, -9.4D-16, 5.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.327157 1 Sb dxy 38 0.708417 1 Sb dyz - 39 -0.544582 1 Sb dzz 29 -0.421793 1 Sb dxy - 37 0.382637 1 Sb dyy 36 0.246986 1 Sb dxz - 32 -0.225147 1 Sb dyz 33 0.173077 1 Sb dzz - 34 0.161945 1 Sb dxx - - Vector 33 Occ=0.000000D+00 E= 3.326754D-01 - MO Center= -5.1D-15, -1.7D-14, 1.5D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.513148 1 Sb dyz 37 -0.496011 1 Sb dyy - 32 -0.480904 1 Sb dyz 39 0.362656 1 Sb dzz - 35 -0.311049 1 Sb dxy 36 0.292551 1 Sb dxz - 26 0.161803 1 Sb dyz 31 0.157641 1 Sb dyy - - Vector 34 Occ=0.000000D+00 E= 3.326754D-01 - MO Center= -7.0D-15, 1.2D-15, 3.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.927059 1 Sb dxy 37 -0.816969 1 Sb dyy - 38 -0.605547 1 Sb dyz 34 0.489445 1 Sb dxx - 39 0.327523 1 Sb dzz 29 -0.294635 1 Sb dxy - 31 0.259647 1 Sb dyy 32 0.192453 1 Sb dyz - 28 -0.155554 1 Sb dxx - - Vector 35 Occ=0.000000D+00 E= 3.326754D-01 - MO Center= -4.2D-15, 6.3D-20, 1.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.761586 1 Sb dxz 30 -0.559862 1 Sb dxz - 38 -0.317572 1 Sb dyz 24 0.188369 1 Sb dxz - 35 -0.152707 1 Sb dxy - - Vector 36 Occ=0.000000D+00 E= 3.326754D-01 - MO Center= -1.6D-15, 2.3D-15, 6.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.890480 1 Sb dxx 39 -0.742521 1 Sb dzz - 35 -0.722329 1 Sb dxy 28 -0.283010 1 Sb dxx - 33 0.235986 1 Sb dzz 29 0.229568 1 Sb dxy - - Vector 37 Occ=0.000000D+00 E= 8.124004D-01 - MO Center= 1.2D-15, 2.3D-16, 1.9D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.653577 1 Sb s 34 -2.564141 1 Sb dxx - 37 -2.564141 1 Sb dyy 39 -2.564141 1 Sb dzz - 28 -0.976170 1 Sb dxx 31 -0.976170 1 Sb dyy - 33 -0.976170 1 Sb dzz 5 0.731635 1 Sb s - 4 -0.412499 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 9 8 7 10 - overlap 1.000 1.000 0.990 0.882 0.884 1.000 0.888 0.846 0.919 0.826 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 14 13 15 16 17 18 21 19 - overlap 0.778 0.822 0.998 0.993 1.000 0.990 0.976 0.971 0.958 0.914 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 27 25 26 28 29 30 - overlap 0.908 0.987 0.992 0.999 0.787 0.968 0.764 0.999 0.886 0.893 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 36 33 33 35 34 37 38 39 - overlap 0.979 0.673 0.704 0.558 0.967 0.701 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7518 (Exact = 3.7500) - - - Task times cpu: 20.5s wall: 20.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 TPSS Exchange (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 299.8 - Time prior to 1st pass: 299.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6312.1806726692 -6.31D+03 1.44D-02 2.73D-01 303.0 - 6.86D-03 2.75D-01 - d= 0,ls=0.0,diis 2 -6312.1925665270 -1.19D-02 5.97D-03 2.10D-03 306.2 - 4.86D-03 1.00D-03 - d= 0,ls=0.0,diis 3 -6312.1936205118 -1.05D-03 2.11D-03 9.90D-04 309.3 - 1.60D-03 6.75D-04 - d= 0,ls=0.0,diis 4 -6312.1942430744 -6.23D-04 1.35D-04 1.68D-06 312.5 - 8.98D-05 8.66D-07 - d= 0,ls=0.0,diis 5 -6312.1942447153 -1.64D-06 5.46D-06 4.49D-09 315.6 - 8.26D-06 1.99D-09 - d= 0,ls=0.0,diis 6 -6312.1942447193 -4.01D-09 1.36D-07 1.47D-12 318.8 - 9.55D-08 3.29D-13 - - - Total DFT energy = -6312.194244719311 - One electron energy = -8690.773679655940 - Coulomb energy = 2541.632054668010 - Exchange-Corr. energy = -163.052619731381 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000091560 - - Total iterative time = 19.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.921688D+01 - MO Center= -2.2D-17, -4.0D-17, 2.5D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 -0.879054 1 Sb dzz 25 0.834648 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.070496D+00 - MO Center= 1.6D-15, -9.1D-16, 2.0D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.190910 1 Sb s 3 0.695328 1 Sb s - 2 -0.264463 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.646153D+00 - MO Center= -1.3D-16, -4.8D-16, -3.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.034209 1 Sb px 10 -0.613386 1 Sb px - 15 0.541908 1 Sb pz 12 -0.321404 1 Sb pz - 7 -0.179739 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.646153D+00 - MO Center= 7.6D-16, 3.0D-17, 8.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.031517 1 Sb pz 12 -0.611790 1 Sb pz - 13 -0.529573 1 Sb px 10 0.314088 1 Sb px - 9 -0.179271 1 Sb pz 14 -0.155176 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.646153D+00 - MO Center= 6.8D-16, 6.7D-16, -1.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.157227 1 Sb py 11 -0.686348 1 Sb py - 8 -0.201118 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.265309D+00 - MO Center= 1.1D-17, -1.1D-17, 3.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.820911 1 Sb dyz 26 -0.673477 1 Sb dyz - 30 -0.210469 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.265309D+00 - MO Center= -2.1D-16, -2.3D-17, -1.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.822577 1 Sb dxz 24 -0.674093 1 Sb dxz - 32 0.211023 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.265309D+00 - MO Center= -7.2D-16, 1.0D-16, -3.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.956404 1 Sb dxx 31 -0.841243 1 Sb dyy - 22 -0.353733 1 Sb dxx 25 0.311140 1 Sb dyy - 29 0.301827 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.265309D+00 - MO Center= -5.0D-16, 3.4D-16, 2.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.808820 1 Sb dxy 23 -0.669005 1 Sb dxy - 28 -0.160713 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.265309D+00 - MO Center= -2.5D-16, 8.9D-17, -6.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.052942 1 Sb dzz 31 -0.627716 1 Sb dyy - 28 -0.425226 1 Sb dxx 27 -0.389438 1 Sb dzz - 25 0.232165 1 Sb dyy 22 0.157273 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.423337D-01 - MO Center= 3.3D-14, -1.7D-14, 4.5D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.655204 1 Sb s 4 0.500889 1 Sb s - 6 0.427231 1 Sb s 3 0.234043 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.854708D-01 - MO Center= -1.7D-14, 7.3D-15, -5.6D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.849602 1 Sb px 13 -0.430482 1 Sb px - 19 -0.277755 1 Sb px 10 0.194975 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-1.854708D-01 - MO Center= 1.8D-14, 8.7D-15, -2.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.851675 1 Sb py 14 -0.431532 1 Sb py - 20 -0.278433 1 Sb py 11 0.195451 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-1.854708D-01 - MO Center= 1.8D-14, -3.1D-15, 1.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.847625 1 Sb pz 15 -0.429481 1 Sb pz - 21 -0.277109 1 Sb pz 12 0.194522 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 9.021860D-02 - MO Center= 2.6D-13, 5.9D-14, -2.5D-16, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.948101 1 Sb s 5 -1.914622 1 Sb s - 34 -1.212261 1 Sb dxx 37 -1.212261 1 Sb dyy - 39 -1.212261 1 Sb dzz 28 -0.481199 1 Sb dxx - 31 -0.481199 1 Sb dyy 33 -0.481199 1 Sb dzz - 4 -0.412083 1 Sb s 3 -0.346755 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.247056D-01 - MO Center= -1.3D-13, 1.2D-13, -1.6D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.048128 1 Sb py 17 0.950988 1 Sb py - 19 -0.836179 1 Sb px 16 -0.758683 1 Sb px - 14 -0.324205 1 Sb py 13 0.258646 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.247056D-01 - MO Center= -1.8D-13, -1.3D-13, -1.8D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.042085 1 Sb px 16 0.945505 1 Sb px - 20 0.835544 1 Sb py 17 0.758106 1 Sb py - 13 -0.322336 1 Sb px 14 -0.258449 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.247056D-01 - MO Center= -6.7D-15, -8.3D-15, 2.0D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.335211 1 Sb pz 18 1.211465 1 Sb pz - 15 -0.413006 1 Sb pz 12 0.179361 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.142879D-01 - MO Center= 2.2D-14, -4.1D-14, 6.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.526183 1 Sb dxy 38 0.848214 1 Sb dyz - 29 -0.504398 1 Sb dxy 32 -0.280332 1 Sb dyz - 34 -0.263518 1 Sb dxx 23 0.170518 1 Sb dxy - 39 0.159875 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 2.142879D-01 - MO Center= -5.0D-15, 7.2D-15, 6.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.552377 1 Sb dyz 35 -0.837270 1 Sb dxy - 32 -0.513055 1 Sb dyz 36 -0.364911 1 Sb dxz - 29 0.276715 1 Sb dxy 26 0.173445 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.142879D-01 - MO Center= -8.4D-15, -2.9D-16, -1.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.562148 1 Sb dxz 30 -0.516284 1 Sb dxz - 37 -0.449206 1 Sb dyy 34 0.392951 1 Sb dxx - 38 0.317100 1 Sb dyz 24 0.174537 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.142879D-01 - MO Center= 3.4D-15, -6.6D-15, -3.2D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.000689 1 Sb dzz 34 -0.674387 1 Sb dxx - 33 -0.330724 1 Sb dzz 35 -0.330846 1 Sb dxy - 37 -0.326302 1 Sb dyy 28 0.222882 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.142879D-01 - MO Center= -5.0D-15, 1.0D-14, 2.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.874043 1 Sb dyy 36 0.821181 1 Sb dxz - 34 -0.635554 1 Sb dxx 35 -0.346216 1 Sb dxy - 31 -0.288868 1 Sb dyy 30 -0.271397 1 Sb dxz - 39 -0.238489 1 Sb dzz 28 0.210048 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.328535D-01 - MO Center= 1.5D-15, -2.6D-15, -3.2D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.835479 1 Sb s 34 -2.613475 1 Sb dxx - 37 -2.613475 1 Sb dyy 39 -2.613475 1 Sb dzz - 28 -1.026992 1 Sb dxx 31 -1.026992 1 Sb dyy - 33 -1.026992 1 Sb dzz 5 0.728462 1 Sb s - 4 -0.471618 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.921474D+01 - MO Center= 2.0D-16, -6.3D-17, 4.7D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.987978 1 Sb dzz 25 -0.526044 1 Sb dyy - 22 -0.461934 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.065194D+00 - MO Center= 2.1D-15, -6.3D-16, 4.8D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.182714 1 Sb s 3 0.694625 1 Sb s - 2 -0.264396 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.640574D+00 - MO Center= -8.8D-16, -4.3D-16, -1.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.170064 1 Sb px 10 -0.693741 1 Sb px - 7 -0.203269 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.640574D+00 - MO Center= 1.0D-15, -5.6D-17, -3.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.111302 1 Sb pz 12 -0.658900 1 Sb pz - 14 -0.367971 1 Sb py 11 0.218173 1 Sb py - 9 -0.193061 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.640574D+00 - MO Center= 8.4D-16, -3.3D-16, -6.1D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.111494 1 Sb py 11 -0.659014 1 Sb py - 15 0.366971 1 Sb pz 12 -0.217580 1 Sb pz - 8 -0.193094 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.254190D+00 - MO Center= 4.6D-18, -3.2D-16, -1.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.840555 1 Sb dyz 26 -0.680442 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.254190D+00 - MO Center= -3.9D-16, 3.1D-16, -4.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.483916 1 Sb dxz 29 -1.087741 1 Sb dxy - 24 -0.548595 1 Sb dxz 23 0.402131 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.254190D+00 - MO Center= -9.6D-17, 3.6D-16, 6.0D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.057439 1 Sb dyy 28 -0.611930 1 Sb dxx - 33 -0.445510 1 Sb dzz 25 -0.390929 1 Sb dyy - 22 0.226227 1 Sb dxx 27 0.164702 1 Sb dzz - - Vector 22 Occ=1.000000D+00 E=-1.254190D+00 - MO Center= 9.0D-17, -1.9D-16, -8.4D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.452696 1 Sb dxy 30 1.050752 1 Sb dxz - 23 -0.537053 1 Sb dxy 24 -0.388456 1 Sb dxz - 28 -0.225239 1 Sb dxx 33 0.192927 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.254190D+00 - MO Center= -2.1D-16, -6.6D-17, -2.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.945967 1 Sb dzz 28 -0.839399 1 Sb dxx - 27 -0.349718 1 Sb dzz 22 0.310320 1 Sb dxx - 29 -0.305005 1 Sb dxy 30 -0.279099 1 Sb dxz - - Vector 24 Occ=1.000000D+00 E=-3.440023D-01 - MO Center= 4.7D-14, -1.3D-14, -1.2D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.650176 1 Sb s 6 0.562690 1 Sb s - 4 0.559729 1 Sb s 3 0.241081 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-8.578193D-02 - MO Center= 2.2D-14, 3.6D-17, -9.3D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.779764 1 Sb px 13 -0.405933 1 Sb px - 19 -0.366628 1 Sb px 10 0.184037 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-8.578193D-02 - MO Center= 1.9D-14, 4.8D-16, -1.3D-14, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.741140 1 Sb py 14 -0.385825 1 Sb py - 20 -0.348467 1 Sb py 18 -0.247882 1 Sb pz - 11 0.174921 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-8.578193D-02 - MO Center= 1.6D-14, -3.6D-15, 4.1D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.739439 1 Sb pz 15 -0.384940 1 Sb pz - 21 -0.347667 1 Sb pz 17 0.247532 1 Sb py - 12 0.174520 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.339618D-01 - MO Center= 2.6D-13, -5.3D-14, -9.5D-15, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.073160 1 Sb s 5 -1.876689 1 Sb s - 34 -1.270190 1 Sb dxx 37 -1.270190 1 Sb dyy - 39 -1.270190 1 Sb dzz 28 -0.526384 1 Sb dxx - 31 -0.526384 1 Sb dyy 33 -0.526384 1 Sb dzz - 4 -0.464529 1 Sb s 3 -0.348995 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.702670D-01 - MO Center= -3.4D-14, 1.2D-13, -2.7D-14, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.238468 1 Sb py 17 1.191141 1 Sb py - 14 -0.413493 1 Sb py 19 -0.341384 1 Sb px - 16 -0.328338 1 Sb px 21 -0.305021 1 Sb pz - 18 -0.293365 1 Sb pz 11 0.179860 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.702670D-01 - MO Center= -2.3D-13, -4.1D-14, 8.4D-14, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.221908 1 Sb px 16 1.175214 1 Sb px - 21 -0.445860 1 Sb pz 18 -0.428822 1 Sb pz - 13 -0.407964 1 Sb px 20 0.227009 1 Sb py - 17 0.218334 1 Sb py 10 0.177455 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.702670D-01 - MO Center= -1.6D-14, -1.3D-14, -4.0D-14, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.204805 1 Sb pz 18 1.158764 1 Sb pz - 15 -0.402253 1 Sb pz 20 0.397552 1 Sb py - 17 0.382360 1 Sb py 19 0.365761 1 Sb px - 16 0.351784 1 Sb px 12 0.174972 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.171929D-01 - MO Center= -1.1D-14, 1.7D-15, 1.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.455846 1 Sb dyz 35 -0.910217 1 Sb dxy - 36 -0.522135 1 Sb dxz 32 -0.463554 1 Sb dyz - 29 0.289821 1 Sb dxy 30 0.166252 1 Sb dxz - 26 0.156139 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 3.171929D-01 - MO Center= -1.3D-14, -4.3D-15, 9.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.709643 1 Sb dxz 38 0.575028 1 Sb dyz - 30 -0.544365 1 Sb dxz 24 0.183358 1 Sb dxz - 32 -0.183094 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 3.171929D-01 - MO Center= -9.8D-15, 8.6D-15, -4.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.553026 1 Sb dxy 38 0.845820 1 Sb dyz - 29 -0.494497 1 Sb dxy 32 -0.269317 1 Sb dyz - 36 -0.256148 1 Sb dxz 23 0.166561 1 Sb dxy - 34 -0.152214 1 Sb dxx - - Vector 35 Occ=0.000000D+00 E= 3.171929D-01 - MO Center= -6.1D-15, 9.2D-15, 1.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.032059 1 Sb dyy 39 -0.632121 1 Sb dzz - 34 -0.399938 1 Sb dxx 31 -0.328617 1 Sb dyy - 33 0.201273 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 3.171929D-01 - MO Center= -5.0D-14, -4.1D-15, 8.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.944003 1 Sb dxx 39 -0.819681 1 Sb dzz - 38 0.308187 1 Sb dyz 28 -0.300579 1 Sb dxx - 33 0.260994 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.926383D-01 - MO Center= 2.1D-16, -2.4D-15, -5.8D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.717157 1 Sb s 34 -2.584260 1 Sb dxx - 37 -2.584260 1 Sb dyy 39 -2.584260 1 Sb dzz - 28 -1.001207 1 Sb dxx 31 -1.001207 1 Sb dyy - 33 -1.001207 1 Sb dzz 5 0.729815 1 Sb s - 4 -0.451206 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 4 6 9 8 7 10 - overlap 1.000 1.000 0.915 0.710 0.698 1.000 0.968 0.722 0.753 0.753 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 0.750 0.942 0.889 0.896 1.000 0.901 0.891 0.970 0.995 0.812 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.847 0.814 0.841 0.999 0.992 0.974 0.973 1.000 0.898 0.794 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 34 32 33 36 35 37 38 39 - overlap 0.871 0.985 0.980 0.868 0.890 0.819 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7517 (Exact = 3.7500) - - - Task times cpu: 20.8s wall: 20.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M05 Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 320.6 - Time prior to 1st pass: 320.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6311.6716087048 -6.31D+03 1.42D-02 3.43D-01 323.8 - 9.60D-03 3.51D-01 - d= 0,ls=0.0,diis 2 -6311.6823593967 -1.08D-02 7.66D-03 2.92D-03 326.9 - 1.11D-02 1.37D-03 - d= 0,ls=0.0,diis 3 -6311.6832862376 -9.27D-04 3.10D-03 1.83D-03 330.0 - 3.94D-03 1.65D-03 - d= 0,ls=0.0,diis 4 -6311.6848616114 -1.58D-03 2.52D-04 3.36D-06 333.1 - 9.65D-04 1.07D-05 - d= 0,ls=0.0,diis 5 -6311.6848692079 -7.60D-06 3.49D-05 1.20D-07 336.2 - 5.58D-05 1.02D-07 - d= 0,ls=0.0,diis 6 -6311.6848693276 -1.20D-07 3.29D-06 1.72D-09 339.3 - 1.35D-05 1.70D-08 - d= 0,ls=0.0,diis 7 -6311.6848693322 -4.52D-09 4.34D-07 1.07D-11 342.4 - 5.94D-06 1.75D-10 - - - Total DFT energy = -6311.684869332164 - One electron energy = -8690.633017400321 - Coulomb energy = 2541.491835717419 - Exchange-Corr. energy = -162.543687649262 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000104744 - - Total iterative time = 21.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.915891D+01 - MO Center= -6.3D-19, -4.0D-16, 5.5D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.940485 1 Sb dyy 27 -0.733329 1 Sb dzz - 22 -0.207156 1 Sb dxx 23 -0.157426 1 Sb dxy - - Vector 15 Occ=1.000000D+00 E=-5.004042D+00 - MO Center= -3.0D-16, -1.8D-15, 5.1D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.181514 1 Sb s 3 0.697323 1 Sb s - 2 -0.263356 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.593501D+00 - MO Center= -4.6D-16, -3.6D-16, 1.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.090870 1 Sb px 10 -0.645482 1 Sb px - 15 -0.420707 1 Sb pz 12 0.248938 1 Sb pz - 7 -0.188982 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.593501D+00 - MO Center= -4.4D-16, -7.1D-16, -6.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.093202 1 Sb pz 12 -0.646862 1 Sb pz - 13 0.422597 1 Sb px 10 -0.250056 1 Sb px - 9 -0.189386 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.593501D+00 - MO Center= -2.2D-16, 5.7D-16, 4.2D-19, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.169111 1 Sb py 11 -0.691779 1 Sb py - 8 -0.202536 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.246362D+00 - MO Center= 1.2D-17, -2.0D-16, -3.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.790836 1 Sb dyz 26 -0.659891 1 Sb dyz - 29 0.309159 1 Sb dxy 30 -0.272924 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.246362D+00 - MO Center= 4.9D-16, -9.5D-17, -7.8D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.809005 1 Sb dxy 23 -0.666586 1 Sb dxy - 32 -0.289881 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.246362D+00 - MO Center= -5.6D-16, -5.8D-17, 5.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.889096 1 Sb dxx 33 -0.804921 1 Sb dzz - 30 -0.692180 1 Sb dxz 22 -0.327616 1 Sb dxx - 27 0.296599 1 Sb dzz 24 0.255056 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.246362D+00 - MO Center= 1.6D-16, 2.0D-16, 1.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.476926 1 Sb dxz 24 -0.544221 1 Sb dxz - 28 0.533239 1 Sb dxx 31 -0.526301 1 Sb dyy - 32 0.262741 1 Sb dyz 22 -0.196489 1 Sb dxx - 25 0.193933 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.246362D+00 - MO Center= -1.4D-16, 2.4D-16, 2.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.917437 1 Sb dyy 30 0.788721 1 Sb dxz - 33 -0.691521 1 Sb dzz 25 -0.338059 1 Sb dyy - 24 -0.290630 1 Sb dxz 27 0.254813 1 Sb dzz - 28 -0.225916 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.178583D-01 - MO Center= -1.1D-14, -2.8D-14, 2.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.654566 1 Sb s 4 0.469525 1 Sb s - 6 0.352770 1 Sb s 3 0.229580 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.758684D-01 - MO Center= 3.9D-15, -1.3D-14, -1.2D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.609465 1 Sb px 18 -0.580953 1 Sb pz - 13 -0.308396 1 Sb px 15 0.293968 1 Sb pz - 19 -0.217642 1 Sb px 21 0.207460 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-1.758684D-01 - MO Center= -8.3D-15, 1.6D-14, 1.8D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.830281 1 Sb py 14 -0.420131 1 Sb py - 20 -0.296496 1 Sb py 11 0.189703 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-1.758684D-01 - MO Center= -4.0D-14, 3.2D-14, 3.2D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.596037 1 Sb pz 16 0.580523 1 Sb px - 15 -0.301601 1 Sb pz 13 -0.293751 1 Sb px - 21 -0.212847 1 Sb pz 19 -0.207307 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 8.722484D-02 - MO Center= -5.7D-13, -5.3D-13, -2.6D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.085284 1 Sb s 5 -1.910879 1 Sb s - 34 -1.272838 1 Sb dxx 37 -1.272838 1 Sb dyy - 39 -1.272838 1 Sb dzz 28 -0.490229 1 Sb dxx - 31 -0.490229 1 Sb dyy 33 -0.490229 1 Sb dzz - 4 -0.393454 1 Sb s 3 -0.344299 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.083845D-01 - MO Center= 6.1D-13, 4.5D-14, 2.5D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.238282 1 Sb px 16 1.138661 1 Sb px - 21 0.495833 1 Sb pz 18 0.455943 1 Sb pz - 13 -0.387751 1 Sb px 10 0.167954 1 Sb px - 15 -0.155263 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.083845D-01 - MO Center= -2.2D-14, -1.1D-14, 5.2D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.234710 1 Sb pz 18 1.135377 1 Sb pz - 19 -0.502157 1 Sb px 16 -0.461758 1 Sb px - 15 -0.386632 1 Sb pz 12 0.167469 1 Sb pz - 13 0.157244 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.083845D-01 - MO Center= -1.8D-14, 4.9D-13, -5.2D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.329754 1 Sb py 17 1.222775 1 Sb py - 14 -0.416394 1 Sb py 11 0.180360 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 1.967003D-01 - MO Center= -1.2D-15, 2.6D-15, -1.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.769526 1 Sb dyz 32 -0.575198 1 Sb dyz - 35 -0.312801 1 Sb dxy 26 0.193593 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 1.967003D-01 - MO Center= 9.6D-15, -5.6D-15, 2.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.754639 1 Sb dxy 29 -0.570359 1 Sb dxy - 38 0.318557 1 Sb dyz 36 0.248479 1 Sb dxz - 23 0.191965 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 1.967003D-01 - MO Center= -3.4D-15, 1.2D-15, -6.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.782199 1 Sb dxz 30 -0.579317 1 Sb dxz - 35 -0.271241 1 Sb dxy 24 0.194980 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 1.967003D-01 - MO Center= 1.1D-15, 8.3D-15, 9.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.039059 1 Sb dyy 34 -0.556141 1 Sb dxx - 39 -0.482917 1 Sb dzz 31 -0.337754 1 Sb dyy - 28 0.180778 1 Sb dxx 33 0.156976 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 1.967003D-01 - MO Center= 4.6D-14, -4.9D-15, -3.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.917494 1 Sb dzz 34 0.880324 1 Sb dxx - 33 0.298239 1 Sb dzz 28 -0.286156 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.079081D-01 - MO Center= -7.0D-16, -5.3D-15, 3.3D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.721060 1 Sb s 34 -2.585638 1 Sb dxx - 37 -2.585638 1 Sb dyy 39 -2.585638 1 Sb dzz - 28 -1.027874 1 Sb dxx 31 -1.027874 1 Sb dyy - 33 -1.027874 1 Sb dzz 5 0.799639 1 Sb s - 4 -0.478624 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.915746D+01 - MO Center= -3.3D-17, 2.9D-16, -1.6D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.859743 1 Sb dyy 27 -0.822889 1 Sb dzz - 24 -0.347631 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-4.998255D+00 - MO Center= -3.8D-16, -1.7D-15, 5.1D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.187320 1 Sb s 3 0.697334 1 Sb s - 2 -0.263206 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.588031D+00 - MO Center= 5.2D-17, -9.0D-16, 2.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.140189 1 Sb pz 12 -0.674784 1 Sb pz - 13 -0.258543 1 Sb px 9 -0.197565 1 Sb pz - 10 0.153010 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.588031D+00 - MO Center= -4.7D-16, -7.4D-16, 1.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.139768 1 Sb px 10 -0.674536 1 Sb px - 15 0.261962 1 Sb pz 7 -0.197492 1 Sb px - 12 -0.155034 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.588031D+00 - MO Center= 6.4D-18, -6.2D-18, 4.0D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.167586 1 Sb py 11 -0.690999 1 Sb py - 8 -0.202312 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.242881D+00 - MO Center= -5.2D-17, 1.1D-16, 4.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.812252 1 Sb dyz 26 -0.667664 1 Sb dyz - 30 -0.309240 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.242881D+00 - MO Center= 2.9D-16, 4.1D-16, 2.0D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.838107 1 Sb dxy 23 -0.677189 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.242881D+00 - MO Center= 2.1D-17, 1.2D-16, 1.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.055388 1 Sb dxx 33 -0.631384 1 Sb dzz - 31 -0.424003 1 Sb dyy 22 -0.388822 1 Sb dxx - 27 0.232612 1 Sb dzz 25 0.156210 1 Sb dyy - - Vector 22 Occ=1.000000D+00 E=-1.242881D+00 - MO Center= 1.5D-16, -4.0D-16, 6.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 -0.863571 1 Sb dyy 30 0.854403 1 Sb dxz - 33 0.747744 1 Sb dzz 25 0.318154 1 Sb dyy - 24 -0.314776 1 Sb dxz 27 -0.275481 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.242881D+00 - MO Center= -3.4D-16, 6.1D-16, 1.6D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.599777 1 Sb dxz 24 -0.589385 1 Sb dxz - 31 0.450925 1 Sb dyy 33 -0.413795 1 Sb dzz - 32 0.272334 1 Sb dyz 25 -0.166128 1 Sb dyy - 27 0.152449 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-3.637793D-01 - MO Center= -7.9D-15, -4.2D-14, 1.4D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.728310 1 Sb s 6 0.693006 1 Sb s - 4 0.473000 1 Sb s 3 0.240330 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.049548D-01 - MO Center= 5.7D-15, -8.4D-15, 5.3D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.699732 1 Sb px 13 -0.368116 1 Sb px - 19 -0.361601 1 Sb px 17 0.289708 1 Sb py - 10 0.166855 1 Sb px 14 -0.152410 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-1.049548D-01 - MO Center= 7.2D-15, -4.0D-14, -1.3D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.685666 1 Sb pz 15 -0.360717 1 Sb pz - 21 -0.354333 1 Sb pz 17 0.286559 1 Sb py - 12 0.163501 1 Sb pz 14 -0.150753 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-1.049548D-01 - MO Center= -8.9D-15, 2.8D-15, -5.2D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.639128 1 Sb py 14 -0.336234 1 Sb py - 20 -0.330283 1 Sb py 18 -0.321585 1 Sb pz - 16 -0.250259 1 Sb px 15 0.169180 1 Sb pz - 21 0.166186 1 Sb pz 11 0.152403 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 7.456137D-02 - MO Center= 6.6D-14, -1.8D-13, 7.4D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.950204 1 Sb s 5 -1.934591 1 Sb s - 34 -1.206269 1 Sb dxx 37 -1.206269 1 Sb dyy - 39 -1.206269 1 Sb dzz 28 -0.445323 1 Sb dxx - 31 -0.445323 1 Sb dyy 33 -0.445323 1 Sb dzz - 3 -0.338120 1 Sb s 4 -0.336114 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.314297D-01 - MO Center= -1.1D-13, 6.2D-14, 4.2D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.110942 1 Sb px 16 1.086171 1 Sb px - 20 -0.528203 1 Sb py 17 -0.516425 1 Sb py - 21 -0.460196 1 Sb pz 18 -0.449935 1 Sb pz - 13 -0.379304 1 Sb px 14 0.180342 1 Sb py - 10 0.164952 1 Sb px 15 0.157123 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.314297D-01 - MO Center= 2.1D-14, 3.2D-14, 3.3D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.824285 1 Sb pz 18 0.805906 1 Sb pz - 20 0.748039 1 Sb py 17 0.731360 1 Sb py - 19 0.697110 1 Sb px 16 0.681567 1 Sb px - 15 -0.281432 1 Sb pz 14 -0.255400 1 Sb py - 13 -0.238012 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.314297D-01 - MO Center= 8.8D-15, 1.3D-13, -1.3D-13, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.941493 1 Sb py 17 0.920501 1 Sb py - 21 -0.913096 1 Sb pz 18 -0.892737 1 Sb pz - 14 -0.321450 1 Sb py 15 0.311755 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.972095D-01 - MO Center= 2.3D-15, 1.4D-14, -5.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.464083 1 Sb dxy 38 -1.009086 1 Sb dyz - 29 -0.469868 1 Sb dxy 32 0.323846 1 Sb dyz - 39 0.168945 1 Sb dzz 23 0.157926 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.972095D-01 - MO Center= 1.7D-16, 1.6D-14, -1.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.470385 1 Sb dyz 35 1.021584 1 Sb dxy - 32 -0.471891 1 Sb dyz 29 -0.327857 1 Sb dxy - 36 0.219139 1 Sb dxz 26 0.158606 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.972095D-01 - MO Center= -2.6D-15, 1.2D-15, -3.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.778864 1 Sb dxz 30 -0.570891 1 Sb dxz - 38 -0.193211 1 Sb dyz 24 0.191880 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.972095D-01 - MO Center= 2.6D-15, 1.2D-14, -8.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.976242 1 Sb dzz 37 -0.769950 1 Sb dyy - 33 -0.313306 1 Sb dzz 31 0.247100 1 Sb dyy - 35 -0.208203 1 Sb dxy 34 -0.206292 1 Sb dxx - 36 -0.164082 1 Sb dxz - - Vector 36 Occ=0.000000D+00 E= 2.972095D-01 - MO Center= 1.2D-14, 8.9D-15, 2.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.009145 1 Sb dxx 37 -0.690174 1 Sb dyy - 28 -0.323865 1 Sb dxx 39 -0.318971 1 Sb dzz - 31 0.221498 1 Sb dyy 38 -0.171785 1 Sb dyz - 36 -0.150867 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 7.902038D-01 - MO Center= 4.2D-15, -5.6D-15, -9.4D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.795608 1 Sb s 34 -2.612044 1 Sb dxx - 37 -2.612044 1 Sb dyy 39 -2.612044 1 Sb dzz - 28 -1.036410 1 Sb dxx 31 -1.036410 1 Sb dyy - 33 -1.036410 1 Sb dzz 5 0.704165 1 Sb s - 4 -0.523051 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 8 7 9 12 - overlap 1.000 1.000 0.877 0.871 0.851 1.000 0.812 0.846 0.810 0.822 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 10 13 14 15 17 16 18 19 20 - overlap 0.597 0.706 0.829 0.953 1.000 0.829 0.829 1.000 0.977 0.977 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 26 27 27 28 30 29 - overlap 0.884 0.686 0.801 0.997 0.739 0.736 0.665 1.000 0.762 0.671 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 32 33 34 35 36 37 38 39 - overlap 0.778 0.700 0.708 0.972 0.702 0.714 0.997 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7561 (Exact = 3.7500) - - - Task times cpu: 23.7s wall: 23.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M05-2X Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 344.3 - Time prior to 1st pass: 344.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6310.3518361677 -6.31D+03 2.31D-02 1.17D+01 347.4 - 1.52D-02 1.16D+01 - d= 0,ls=0.0,diis 2 -6310.4028601241 -5.10D-02 5.33D-03 4.81D-03 350.5 - 5.55D-03 4.56D-03 - d= 0,ls=0.0,diis 3 -6310.4034014334 -5.41D-04 2.72D-03 4.26D-04 353.6 - 3.70D-03 2.73D-04 - d= 0,ls=0.0,diis 4 -6310.4037647224 -3.63D-04 6.40D-04 9.36D-05 356.7 - 9.41D-04 6.83D-05 - d= 0,ls=0.0,diis 5 -6310.4038259463 -6.12D-05 6.10D-05 2.99D-07 359.8 - 1.09D-04 2.69D-07 - d= 0,ls=0.0,diis 6 -6310.4038263564 -4.10D-07 2.69D-06 1.82D-09 362.9 - 1.44D-05 2.09D-09 - d= 0,ls=0.0,diis 7 -6310.4038263575 -1.05D-09 3.35D-07 9.10D-12 366.0 - 5.10D-06 3.25D-10 - - - Total DFT energy = -6310.403826357495 - One electron energy = -8688.841019998081 - Coulomb energy = 2539.580119474658 - Exchange-Corr. energy = -161.142925834072 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000086630 - - Total iterative time = 21.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.909759D+01 - MO Center= 2.8D-16, 1.9D-16, -1.7D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.979964 1 Sb dyy 22 -0.628531 1 Sb dxx - 27 -0.351433 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-4.694763D+00 - MO Center= -4.1D-15, -1.8D-14, 4.3D-16, r^2= 2.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.115679 1 Sb s 3 0.701775 1 Sb s - 2 -0.267275 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.419847D+00 - MO Center= 2.1D-15, 4.2D-15, 6.2D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.974947 1 Sb py 11 -0.580890 1 Sb py - 15 0.572281 1 Sb pz 12 -0.340974 1 Sb pz - 13 0.293252 1 Sb px 10 -0.174725 1 Sb px - 8 -0.170790 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.419847D+00 - MO Center= 2.4D-15, -4.3D-15, -4.0D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.932161 1 Sb pz 13 -0.600648 1 Sb px - 12 -0.555397 1 Sb pz 14 -0.366498 1 Sb py - 10 0.357876 1 Sb px 11 0.218366 1 Sb py - 9 -0.163295 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.419847D+00 - MO Center= -6.1D-15, -4.9D-15, -4.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.957731 1 Sb px 10 -0.570632 1 Sb px - 14 -0.528376 1 Sb py 15 0.409383 1 Sb pz - 11 0.314815 1 Sb py 12 -0.243917 1 Sb pz - 7 -0.167774 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.203997D+00 - MO Center= 2.0D-16, 3.3D-15, -7.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.823344 1 Sb dyz 26 -0.668496 1 Sb dyz - 29 -0.203640 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.203997D+00 - MO Center= 7.2D-16, 7.6D-16, -1.9D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.696979 1 Sb dxz 29 -0.687105 1 Sb dxy - 24 -0.622166 1 Sb dxz 23 0.251914 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.203997D+00 - MO Center= 7.2D-16, 2.9D-15, 1.2D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.689951 1 Sb dxy 30 0.697132 1 Sb dxz - 23 -0.619589 1 Sb dxy 24 -0.255591 1 Sb dxz - 32 0.166159 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.203997D+00 - MO Center= 4.6D-16, 4.9D-15, -2.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.053453 1 Sb dyy 28 -0.626681 1 Sb dxx - 33 -0.426772 1 Sb dzz 25 -0.386229 1 Sb dyy - 22 0.229761 1 Sb dxx 27 0.156468 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.203997D+00 - MO Center= 1.4D-15, -1.5D-16, -1.5D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.970074 1 Sb dzz 28 -0.854606 1 Sb dxx - 27 -0.355660 1 Sb dzz 22 0.313326 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.142625D-01 - MO Center= -1.0D-13, -4.2D-13, -2.9D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.630785 1 Sb s 4 0.543045 1 Sb s - 6 0.265693 1 Sb s 3 0.250038 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.796961D-01 - MO Center= -2.8D-14, -1.7D-13, 2.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.779360 1 Sb px 13 -0.396409 1 Sb px - 18 0.362104 1 Sb pz 19 -0.245831 1 Sb px - 15 -0.184178 1 Sb pz 10 0.180751 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-1.796961D-01 - MO Center= 2.2D-14, 1.7D-13, -4.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.847116 1 Sb py 14 -0.430872 1 Sb py - 20 -0.267203 1 Sb py 11 0.196466 1 Sb py - 16 0.174445 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-1.796961D-01 - MO Center= -5.1D-14, -1.5D-13, 3.4D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.785441 1 Sb pz 15 -0.399502 1 Sb pz - 16 -0.341504 1 Sb px 21 -0.247749 1 Sb pz - 12 0.182162 1 Sb pz 13 0.173700 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 7.936244D-02 - MO Center= -1.0D-12, -2.9D-12, -2.2D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.215179 1 Sb s 5 -1.856865 1 Sb s - 34 -1.334682 1 Sb dxx 37 -1.334682 1 Sb dyy - 39 -1.334682 1 Sb dzz 28 -0.552010 1 Sb dxx - 31 -0.552010 1 Sb dyy 33 -0.552010 1 Sb dzz - 4 -0.481257 1 Sb s 3 -0.355940 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.010940D-01 - MO Center= 1.2D-12, 1.9D-13, -3.4D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.282392 1 Sb px 16 1.157404 1 Sb px - 13 -0.395768 1 Sb px 21 -0.365269 1 Sb pz - 18 -0.329668 1 Sb pz 10 0.173010 1 Sb px - 20 0.159305 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.010940D-01 - MO Center= -3.1D-13, 2.8D-12, 3.9D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.333175 1 Sb py 17 1.203237 1 Sb py - 14 -0.411441 1 Sb py 11 0.179861 1 Sb py - 19 -0.159924 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.010940D-01 - MO Center= 1.5D-13, 5.1D-14, 5.3D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.292095 1 Sb pz 18 1.166161 1 Sb pz - 15 -0.398763 1 Sb pz 19 0.364999 1 Sb px - 16 0.329424 1 Sb px 12 0.174319 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 1.824013D-01 - MO Center= 4.3D-15, 1.4D-13, 1.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.919911 1 Sb dyy 36 0.618073 1 Sb dxz - 39 -0.571072 1 Sb dzz 38 0.504736 1 Sb dyz - 34 -0.348839 1 Sb dxx 31 -0.303182 1 Sb dyy - 30 -0.203703 1 Sb dxz 35 -0.190444 1 Sb dxy - 33 0.188213 1 Sb dzz 32 -0.166350 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 1.824013D-01 - MO Center= 7.3D-15, 1.1D-13, 1.9D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.651172 1 Sb dyz 32 -0.544190 1 Sb dyz - 39 0.407812 1 Sb dzz 37 -0.281539 1 Sb dyy - 26 0.182674 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 1.824013D-01 - MO Center= 6.7D-14, 7.6D-14, -6.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.041678 1 Sb dxy 36 -0.881672 1 Sb dxz - 39 -0.590993 1 Sb dzz 34 0.490322 1 Sb dxx - 38 0.446152 1 Sb dyz 29 -0.343314 1 Sb dxy - 30 0.290579 1 Sb dxz 33 0.194778 1 Sb dzz - 28 -0.161599 1 Sb dxx - - Vector 35 Occ=0.000000D+00 E= 1.824013D-01 - MO Center= 8.9D-15, 6.8D-14, 6.8D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.270705 1 Sb dxy 36 1.238790 1 Sb dxz - 29 -0.418796 1 Sb dxy 30 -0.408278 1 Sb dxz - 38 -0.198857 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 1.824013D-01 - MO Center= 5.0D-14, 2.7D-14, -2.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.841573 1 Sb dxx 36 0.745529 1 Sb dxz - 35 -0.724375 1 Sb dxy 39 -0.480902 1 Sb dzz - 37 -0.360671 1 Sb dyy 28 -0.277364 1 Sb dxx - 30 -0.245710 1 Sb dxz 29 0.238738 1 Sb dxy - 38 0.203502 1 Sb dyz 33 0.158495 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 6.691540D-01 - MO Center= 5.3D-15, 2.1D-14, 7.3D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.623238 1 Sb s 34 -2.557071 1 Sb dxx - 37 -2.557071 1 Sb dyy 39 -2.557071 1 Sb dzz - 28 -1.006182 1 Sb dxx 31 -1.006182 1 Sb dyy - 33 -1.006182 1 Sb dzz 5 0.828290 1 Sb s - 4 -0.436182 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.909630D+01 - MO Center= 1.6D-17, 1.9D-16, 7.5D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.919254 1 Sb dyy 22 -0.661566 1 Sb dxx - 24 -0.505480 1 Sb dxz 27 -0.257688 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-4.692611D+00 - MO Center= -3.8D-15, -1.7D-14, 4.5D-16, r^2= 2.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.121325 1 Sb s 3 0.703386 1 Sb s - 2 -0.267556 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.417887D+00 - MO Center= 5.8D-16, 7.1D-15, -2.3D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.147395 1 Sb py 11 -0.683185 1 Sb py - 8 -0.200838 1 Sb py 15 -0.171787 1 Sb pz - 13 0.155964 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.417887D+00 - MO Center= -1.3D-15, -6.2D-15, 5.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.143535 1 Sb pz 12 -0.680887 1 Sb pz - 9 -0.200163 1 Sb pz 14 0.192901 1 Sb py - 13 -0.159585 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.417887D+00 - MO Center= -8.8D-16, -6.7D-15, 4.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.149155 1 Sb px 10 -0.684233 1 Sb px - 7 -0.201147 1 Sb px 15 0.182119 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.197702D+00 - MO Center= 3.6D-16, 1.9D-15, 5.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.794894 1 Sb dyz 26 -0.657681 1 Sb dyz - 29 0.298746 1 Sb dxy 30 0.277195 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.197702D+00 - MO Center= -1.4D-16, 3.7D-17, -1.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.803584 1 Sb dxz 24 -0.660865 1 Sb dxz - 29 -0.314635 1 Sb dxy 32 -0.224835 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.197702D+00 - MO Center= 2.4D-16, 8.2D-16, 4.7D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.792773 1 Sb dxy 23 -0.656903 1 Sb dxy - 32 -0.340167 1 Sb dyz 30 0.270349 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.197702D+00 - MO Center= -4.0D-16, 1.6D-15, 1.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.062689 1 Sb dyy 28 -0.535530 1 Sb dxx - 33 -0.527158 1 Sb dzz 25 -0.389388 1 Sb dyy - 22 0.196228 1 Sb dxx 27 0.193160 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.197702D+00 - MO Center= 1.4D-15, 2.7D-18, 2.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.925143 1 Sb dzz 28 0.919334 1 Sb dxx - 27 0.338989 1 Sb dzz 22 -0.336860 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-3.131662D-01 - MO Center= -1.7D-13, -7.2D-13, -1.4D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.609194 1 Sb s 5 0.534840 1 Sb s - 6 0.524304 1 Sb s 3 0.244212 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.020031D-01 - MO Center= -5.3D-14, 4.8D-13, 8.0D-14, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.633821 1 Sb py 20 -0.505365 1 Sb py - 14 -0.354010 1 Sb py 11 0.162200 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-1.020031D-01 - MO Center= 1.3D-13, -2.1D-13, -6.8D-14, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.613171 1 Sb px 19 -0.488900 1 Sb px - 13 -0.342476 1 Sb px 18 -0.177116 1 Sb pz - 10 0.156915 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-1.020031D-01 - MO Center= -8.9D-14, -2.0D-13, -1.4D-13, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.608581 1 Sb pz 21 -0.485240 1 Sb pz - 15 -0.339912 1 Sb pz 16 0.178031 1 Sb px - 12 0.155741 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 6.880296D-02 - MO Center= -6.9D-13, -2.5D-12, -5.9D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.548079 1 Sb s 5 -1.788287 1 Sb s - 34 -1.500669 1 Sb dxx 37 -1.500669 1 Sb dyy - 39 -1.500669 1 Sb dzz 28 -0.656974 1 Sb dxx - 31 -0.656974 1 Sb dyy 33 -0.656974 1 Sb dzz - 4 -0.605700 1 Sb s 3 -0.367011 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.101700D-01 - MO Center= 1.3D-12, 1.3D-12, -5.7D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.909059 1 Sb px 17 0.910973 1 Sb py - 19 0.858460 1 Sb px 20 0.860267 1 Sb py - 18 -0.399321 1 Sb pz 21 -0.377094 1 Sb pz - 13 -0.325955 1 Sb px 14 -0.326641 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.101700D-01 - MO Center= -9.5D-13, 1.1D-12, 2.5D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.987440 1 Sb py 20 0.932478 1 Sb py - 16 -0.886211 1 Sb px 19 -0.836884 1 Sb px - 14 -0.354059 1 Sb py 13 0.317763 1 Sb px - 18 0.235180 1 Sb pz 21 0.222089 1 Sb pz - 11 0.155453 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.101700D-01 - MO Center= 3.7D-13, 9.8D-14, 1.0D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.265286 1 Sb pz 21 1.194859 1 Sb pz - 15 -0.453685 1 Sb pz 16 0.451617 1 Sb px - 19 0.426480 1 Sb px 12 0.199194 1 Sb pz - 13 -0.161933 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.545585D-01 - MO Center= 5.4D-14, 2.4D-13, -5.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 0.990059 1 Sb dyz 37 -0.815774 1 Sb dyy - 36 0.503688 1 Sb dxz 34 0.490909 1 Sb dxx - 39 0.324865 1 Sb dzz 32 -0.310510 1 Sb dyz - 31 0.255849 1 Sb dyy 30 -0.157970 1 Sb dxz - 28 -0.153963 1 Sb dxx - - Vector 33 Occ=0.000000D+00 E= 2.545585D-01 - MO Center= 3.9D-14, 1.9D-13, -1.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.426531 1 Sb dxy 38 0.911656 1 Sb dyz - 36 -0.489599 1 Sb dxz 29 -0.447399 1 Sb dxy - 32 -0.285920 1 Sb dyz 37 0.228451 1 Sb dyy - 30 0.153552 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.545585D-01 - MO Center= -6.3D-15, 2.1D-13, 4.8D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.201883 1 Sb dyz 35 -1.041695 1 Sb dxy - 37 0.471970 1 Sb dyy 32 -0.376944 1 Sb dyz - 34 -0.340286 1 Sb dxx 29 0.326705 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.545585D-01 - MO Center= 3.2D-14, 2.4D-15, 1.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.955746 1 Sb dzz 34 -0.830622 1 Sb dxx - 33 -0.299748 1 Sb dzz 28 0.260506 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.545585D-01 - MO Center= 5.7D-14, 4.8D-14, 3.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.656237 1 Sb dxz 30 -0.519442 1 Sb dxz - 37 0.362713 1 Sb dyy 35 0.345158 1 Sb dxy - 39 -0.188173 1 Sb dzz 34 -0.174539 1 Sb dxx - 24 0.173544 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 6.825864D-01 - MO Center= -6.7D-18, 3.4D-15, -4.0D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.279967 1 Sb s 34 -2.462271 1 Sb dxx - 37 -2.462271 1 Sb dyy 39 -2.462271 1 Sb dzz - 28 -0.936144 1 Sb dxx 31 -0.936144 1 Sb dyy - 33 -0.936144 1 Sb dzz 5 0.894887 1 Sb s - 4 -0.353236 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 9 7 8 10 - overlap 1.000 1.000 0.738 0.932 0.802 1.000 0.744 0.666 0.833 0.738 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 13 13 12 14 15 16 17 18 19 20 - overlap 0.607 0.735 0.989 0.952 1.000 0.780 0.798 0.909 0.953 0.976 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 26 25 27 28 29 30 - overlap 0.934 0.992 0.994 0.999 0.730 0.943 0.721 0.998 0.792 0.795 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 36 32 33 36 35 37 38 39 - overlap 0.980 0.613 0.701 0.742 0.710 0.699 0.998 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7529 (Exact = 3.7500) - - - Task times cpu: 23.6s wall: 23.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06 Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 367.9 - Time prior to 1st pass: 367.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6267.3705793067 -6.27D+03 2.97D-02 7.34D+00 371.0 - 2.77D-02 7.40D+00 - d= 0,ls=0.0,diis 2 -6267.4240645372 -5.35D-02 1.68D-02 5.23D-02 374.2 - 1.25D-02 5.17D-02 - d= 0,ls=0.0,diis 3 -6267.4323994922 -8.33D-03 8.45D-03 1.68D-02 377.3 - 6.57D-03 1.37D-02 - d= 0,ls=0.0,diis 4 -6267.4401238596 -7.72D-03 8.83D-04 1.31D-04 380.4 - 1.27D-03 8.10D-05 - d= 0,ls=0.0,diis 5 -6267.4402269920 -1.03D-04 9.99D-05 4.01D-07 383.6 - 1.48D-04 4.38D-07 - d= 0,ls=0.0,diis 6 -6267.4402275183 -5.26D-07 7.59D-06 3.49D-09 386.7 - 1.07D-05 8.47D-09 - d= 0,ls=0.0,diis 7 -6267.4402275259 -7.70D-09 4.69D-07 2.40D-11 389.8 - 8.81D-07 1.92D-11 - - - Total DFT energy = -6267.440227525949 - One electron energy = -8678.833040909805 - Coulomb energy = 2529.295848290913 - Exchange-Corr. energy = -117.903034907057 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000184830 - - Total iterative time = 22.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.844432D+01 - MO Center= -8.7D-16, -1.4D-16, -1.4D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.953683 1 Sb dyy 22 -0.694930 1 Sb dxx - 27 -0.258753 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-4.802662D+00 - MO Center= -5.9D-16, 2.4D-15, 3.2D-15, r^2= 2.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.050547 1 Sb s 3 0.718897 1 Sb s - 2 -0.259449 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.389870D+00 - MO Center= 1.2D-16, 4.9D-16, 1.4D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.138220 1 Sb px 10 -0.685332 1 Sb px - 14 -0.222226 1 Sb py 7 -0.203129 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.389870D+00 - MO Center= -3.1D-16, 1.6D-15, -1.0D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.090563 1 Sb pz 12 -0.656637 1 Sb pz - 14 -0.392739 1 Sb py 11 0.236471 1 Sb py - 9 -0.194624 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.389870D+00 - MO Center= -6.0D-16, -1.6D-15, -8.6D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.068745 1 Sb py 11 -0.643500 1 Sb py - 15 0.394464 1 Sb pz 12 -0.237510 1 Sb pz - 13 0.219148 1 Sb px 8 -0.190731 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.064266D+00 - MO Center= -1.2D-17, -3.9D-16, -8.7D-17, r^2= 3.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.817057 1 Sb dyz 26 -0.687424 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.064266D+00 - MO Center= 2.1D-16, 9.5D-16, -1.4D-15, r^2= 3.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.719539 1 Sb dxz 24 -0.650532 1 Sb dxz - 29 -0.437652 1 Sb dxy 31 -0.214770 1 Sb dyy - 28 0.171969 1 Sb dxx 23 0.165571 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.064266D+00 - MO Center= 1.2D-15, -4.5D-16, -2.0D-16, r^2= 3.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.904577 1 Sb dxx 31 -0.870069 1 Sb dyy - 30 -0.356645 1 Sb dxz 22 -0.342217 1 Sb dxx - 25 0.329163 1 Sb dyy 29 0.158088 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.064266D+00 - MO Center= -1.4D-16, -4.0D-16, -1.0D-16, r^2= 3.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.757141 1 Sb dxy 23 -0.664757 1 Sb dxy - 30 0.461957 1 Sb dxz 24 -0.174767 1 Sb dxz - - Vector 23 Occ=1.000000D+00 E=-1.064266D+00 - MO Center= 2.2D-16, -5.4D-17, -2.5D-16, r^2= 3.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.048026 1 Sb dzz 31 -0.545535 1 Sb dyy - 28 -0.502491 1 Sb dxx 27 -0.396487 1 Sb dzz - 25 0.206386 1 Sb dyy 22 0.190101 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-3.612500D-01 - MO Center= -9.5D-15, 3.5D-14, 5.0D-14, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.620714 1 Sb s 6 0.577069 1 Sb s - 4 0.403927 1 Sb s 3 0.232666 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.210062D-01 - MO Center= -1.6D-14, -2.8D-15, 1.7D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.576814 1 Sb px 17 0.468811 1 Sb py - 13 -0.315944 1 Sb px 19 -0.307851 1 Sb px - 14 -0.256787 1 Sb py 20 -0.250210 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-1.210062D-01 - MO Center= -3.9D-15, -1.1D-14, 2.2D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.584823 1 Sb py 16 -0.465069 1 Sb px - 14 -0.320331 1 Sb py 20 -0.312126 1 Sb py - 13 0.254737 1 Sb px 19 0.248212 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-1.210062D-01 - MO Center= 4.5D-15, 1.3D-14, -2.6D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.740820 1 Sb pz 15 -0.405777 1 Sb pz - 21 -0.395383 1 Sb pz 12 0.188178 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.147200D-01 - MO Center= -6.1D-14, 2.7D-13, 4.4D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.053071 1 Sb s 5 -1.960226 1 Sb s - 34 -1.263510 1 Sb dxx 37 -1.263510 1 Sb dyy - 39 -1.263510 1 Sb dzz 28 -0.456416 1 Sb dxx - 31 -0.456416 1 Sb dyy 33 -0.456416 1 Sb dzz - 3 -0.358580 1 Sb s 4 -0.358639 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.691031D-01 - MO Center= 2.1D-14, -1.6D-13, 4.0D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.266036 1 Sb py 17 1.244743 1 Sb py - 14 -0.448690 1 Sb py 21 -0.302036 1 Sb pz - 18 -0.296956 1 Sb pz 11 0.199476 1 Sb py - 19 -0.155415 1 Sb px 16 -0.152801 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.691031D-01 - MO Center= 2.9D-14, 1.8D-15, -2.1D-15, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.301226 1 Sb px 16 1.279340 1 Sb px - 13 -0.461161 1 Sb px 10 0.205020 1 Sb px - 20 0.158087 1 Sb py 17 0.155428 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.691031D-01 - MO Center= 1.9D-14, -1.2D-13, -4.9D-13, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.275521 1 Sb pz 18 1.254068 1 Sb pz - 15 -0.452051 1 Sb pz 20 0.300646 1 Sb py - 17 0.295589 1 Sb py 12 0.200970 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.720221D-01 - MO Center= 4.7D-15, -8.5D-15, -1.8D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.583691 1 Sb dyz 32 -0.566583 1 Sb dyz - 35 -0.461705 1 Sb dxy 36 0.393055 1 Sb dxz - 34 -0.354601 1 Sb dxx 26 0.196756 1 Sb dyz - 37 0.193134 1 Sb dyy 29 0.165180 1 Sb dxy - 39 0.161467 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 2.720221D-01 - MO Center= -8.8D-15, -4.5D-15, -1.3D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.652383 1 Sb dxz 30 -0.591158 1 Sb dxz - 35 0.479182 1 Sb dxy 34 0.299475 1 Sb dxx - 37 -0.221366 1 Sb dyy 24 0.205291 1 Sb dxz - 29 -0.171433 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.720221D-01 - MO Center= 2.3D-16, -6.2D-15, 1.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.563366 1 Sb dxy 38 0.687076 1 Sb dyz - 29 -0.559312 1 Sb dxy 36 -0.514018 1 Sb dxz - 32 -0.245809 1 Sb dyz 23 0.194231 1 Sb dxy - 30 0.183896 1 Sb dxz 34 0.152600 1 Sb dxx - - Vector 35 Occ=0.000000D+00 E= 2.720221D-01 - MO Center= 2.2D-14, 2.8D-15, -7.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.889747 1 Sb dxx 37 -0.638962 1 Sb dyy - 35 -0.605007 1 Sb dxy 38 0.508844 1 Sb dyz - 36 -0.321534 1 Sb dxz 28 -0.318317 1 Sb dxx - 39 -0.250784 1 Sb dzz 31 0.228596 1 Sb dyy - 29 0.216448 1 Sb dxy 32 -0.182045 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 2.720221D-01 - MO Center= 3.3D-16, -1.2D-14, -1.9D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.993724 1 Sb dzz 37 -0.760714 1 Sb dyy - 33 -0.355516 1 Sb dzz 31 0.272154 1 Sb dyy - 34 -0.233010 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.933018D-01 - MO Center= -8.7D-16, 3.9D-15, 4.9D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.748655 1 Sb s 34 -2.604814 1 Sb dxx - 37 -2.604814 1 Sb dyy 39 -2.604814 1 Sb dzz - 28 -1.082421 1 Sb dxx 31 -1.082421 1 Sb dyy - 33 -1.082421 1 Sb dzz 5 0.844078 1 Sb s - 4 -0.564891 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.844276D+01 - MO Center= 2.9D-16, -2.4D-17, 1.1D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.900042 1 Sb dxx 25 -0.727920 1 Sb dyy - 24 0.406088 1 Sb dxz 27 -0.172122 1 Sb dzz - 26 -0.158963 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-4.798243D+00 - MO Center= -7.0D-16, 2.1D-15, 3.0D-15, r^2= 2.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.050110 1 Sb s 3 0.718547 1 Sb s - 2 -0.259433 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.385207D+00 - MO Center= -1.1D-15, 7.6D-16, 3.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.876200 1 Sb px 15 0.758338 1 Sb pz - 10 -0.527582 1 Sb px 12 -0.456614 1 Sb pz - 7 -0.156372 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.385207D+00 - MO Center= 1.6D-15, 5.0D-16, -9.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.866104 1 Sb pz 13 -0.757499 1 Sb px - 12 -0.521503 1 Sb pz 10 0.456109 1 Sb px - 9 -0.154571 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.385207D+00 - MO Center= -4.4D-16, -6.3D-16, 1.4D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.149641 1 Sb py 11 -0.692228 1 Sb py - 8 -0.205172 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.057191D+00 - MO Center= 6.4D-17, -9.1D-16, -1.1D-15, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.813988 1 Sb dyz 26 -0.686140 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.057191D+00 - MO Center= -2.1D-16, -4.4D-16, 9.6D-18, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.916459 1 Sb dxx 31 -0.900545 1 Sb dyy - 22 -0.346650 1 Sb dxx 25 0.340631 1 Sb dyy - - Vector 21 Occ=1.000000D+00 E=-1.057191D+00 - MO Center= -2.3D-15, -1.0D-15, 1.5D-15, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.490607 1 Sb dxz 29 -1.037785 1 Sb dxy - 24 -0.563821 1 Sb dxz 23 0.392542 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.057191D+00 - MO Center= 4.3D-16, -1.0D-15, -7.9D-16, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.489529 1 Sb dxy 30 1.040027 1 Sb dxz - 23 -0.563414 1 Sb dxy 24 -0.393390 1 Sb dxz - - Vector 23 Occ=1.000000D+00 E=-1.057191D+00 - MO Center= 1.8D-16, -4.5D-16, -1.5D-16, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.046668 1 Sb dzz 31 -0.536406 1 Sb dyy - 28 -0.510262 1 Sb dxx 27 -0.395902 1 Sb dzz - 25 0.202895 1 Sb dyy 22 0.193006 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-3.259985D-01 - MO Center= -9.0D-15, 2.7D-14, 3.8D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.737264 1 Sb s 6 0.503719 1 Sb s - 4 0.404659 1 Sb s 3 0.250922 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-6.420533D-02 - MO Center= 1.6D-14, 2.5D-14, -1.8D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.502261 1 Sb px 17 0.481269 1 Sb py - 18 -0.282299 1 Sb pz 13 -0.275305 1 Sb px - 19 -0.266960 1 Sb px 14 -0.263798 1 Sb py - 20 -0.255803 1 Sb py 15 0.154737 1 Sb pz - 21 0.150047 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-6.420533D-02 - MO Center= -2.5D-15, 1.2D-14, 3.2D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.557933 1 Sb px 17 -0.429925 1 Sb py - 13 -0.305820 1 Sb px 19 -0.296551 1 Sb px - 18 0.259719 1 Sb pz 14 0.235655 1 Sb py - 20 0.228512 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-6.420533D-02 - MO Center= -1.6D-14, 2.2D-14, -4.7D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.645315 1 Sb pz 17 0.383567 1 Sb py - 15 -0.353717 1 Sb pz 21 -0.342996 1 Sb pz - 14 -0.210245 1 Sb py 20 -0.203872 1 Sb py - 12 0.164070 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.369929D-01 - MO Center= 3.3D-13, -2.4D-13, 8.9D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.507047 1 Sb s 5 -1.817713 1 Sb s - 34 -1.466685 1 Sb dxx 37 -1.466685 1 Sb dyy - 39 -1.466685 1 Sb dzz 28 -0.591850 1 Sb dxx - 31 -0.591850 1 Sb dyy 33 -0.591850 1 Sb dzz - 4 -0.478480 1 Sb s 3 -0.352069 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.638636D-01 - MO Center= 8.2D-15, 4.4D-14, 7.0D-15, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.274267 1 Sb py 17 1.251911 1 Sb py - 14 -0.451559 1 Sb py 19 0.223692 1 Sb px - 16 0.219768 1 Sb px 21 0.212819 1 Sb pz - 18 0.209086 1 Sb pz 11 0.200803 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.638636D-01 - MO Center= -3.6D-13, 6.3D-14, 4.3D-15, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.291865 1 Sb px 16 1.269200 1 Sb px - 13 -0.457795 1 Sb px 20 -0.222560 1 Sb py - 17 -0.218655 1 Sb py 10 0.203576 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.638636D-01 - MO Center= 1.0D-14, 1.5D-13, -9.2D-13, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.293505 1 Sb pz 18 1.270811 1 Sb pz - 15 -0.458377 1 Sb pz 20 -0.214004 1 Sb py - 17 -0.210249 1 Sb py 12 0.203835 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.528098D-01 - MO Center= 6.9D-15, -3.3D-14, -3.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.464768 1 Sb dyz 36 -0.760844 1 Sb dxz - 32 -0.518479 1 Sb dyz 34 -0.363559 1 Sb dxx - 35 -0.356337 1 Sb dxy 30 0.269313 1 Sb dxz - 39 0.224437 1 Sb dzz 26 0.179843 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 3.528098D-01 - MO Center= -1.9D-14, -8.4D-15, -1.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.630918 1 Sb dxz 38 0.717012 1 Sb dyz - 30 -0.577290 1 Sb dxz 32 -0.253798 1 Sb dyz - 24 0.200242 1 Sb dxz 34 -0.154114 1 Sb dxx - - Vector 34 Occ=0.000000D+00 E= 3.528098D-01 - MO Center= -2.4D-15, -2.0D-14, -7.6D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.628984 1 Sb dxy 29 -0.576606 1 Sb dxy - 38 0.561604 1 Sb dyz 34 0.292738 1 Sb dxx - 39 -0.209220 1 Sb dzz 23 0.200005 1 Sb dxy - 32 -0.198789 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.528098D-01 - MO Center= 3.2D-14, -9.1D-15, 3.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.906961 1 Sb dxx 37 -0.638504 1 Sb dyy - 35 -0.632786 1 Sb dxy 38 0.500122 1 Sb dyz - 28 -0.321034 1 Sb dxx 39 -0.268456 1 Sb dzz - 31 0.226009 1 Sb dyy 29 0.223985 1 Sb dxy - 32 -0.177027 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 3.528098D-01 - MO Center= 9.2D-15, -2.9D-14, 3.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.950720 1 Sb dzz 37 -0.806255 1 Sb dyy - 33 -0.336523 1 Sb dzz 31 0.285387 1 Sb dyy - 35 0.269266 1 Sb dxy 38 -0.173309 1 Sb dyz - - Vector 37 Occ=0.000000D+00 E= 8.268290D-01 - MO Center= -7.8D-16, 4.5D-15, 1.9D-16, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.369511 1 Sb s 34 -2.515199 1 Sb dxx - 37 -2.515199 1 Sb dyy 39 -2.515199 1 Sb dzz - 28 -1.065264 1 Sb dxx 31 -1.065264 1 Sb dyy - 33 -1.065264 1 Sb dzz 5 0.976325 1 Sb s - 4 -0.587239 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 8 9 12 - overlap 1.000 1.000 0.928 0.952 0.965 1.000 0.939 0.822 0.880 0.680 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 13 14 15 16 17 18 19 21 - overlap 0.767 0.705 0.900 0.866 1.000 0.716 0.686 0.882 0.998 0.903 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 25 26 27 28 29 30 - overlap 0.963 0.937 0.996 0.998 0.867 0.936 0.841 0.996 0.881 0.958 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 32 33 34 35 36 37 38 39 - overlap 0.923 0.789 0.769 0.958 0.984 0.987 0.997 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7532 (Exact = 3.7500) - - - Task times cpu: 23.8s wall: 23.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-L Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 391.7 - Time prior to 1st pass: 391.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6311.6069061696 -6.31D+03 1.32D-02 3.42D-01 394.8 - 1.08D-02 3.41D-01 - d= 0,ls=0.0,diis 2 -6311.6181325683 -1.12D-02 3.49D-03 1.70D-03 398.0 - 8.60D-03 1.06D-03 - d= 0,ls=0.0,diis 3 -6311.6187828831 -6.50D-04 1.20D-03 4.40D-04 401.1 - 3.93D-03 5.51D-04 - d= 0,ls=0.0,diis 4 -6311.6190924381 -3.10D-04 7.79D-05 2.37D-07 404.3 - 1.98D-04 3.37D-07 - d= 0,ls=0.0,diis 5 -6311.6190928133 -3.75D-07 1.28D-05 3.44D-08 407.4 - 6.79D-05 8.84D-08 - d= 0,ls=0.0,diis 6 -6311.6190928533 -4.00D-08 4.86D-06 1.67D-09 410.5 - 1.37D-05 2.83D-09 - d= 0,ls=0.0,diis 7 -6311.6190928564 -3.14D-09 9.40D-07 3.13D-11 413.6 - 3.53D-06 4.11D-10 - - - Total DFT energy = -6311.619092856403 - One electron energy = -8691.557867190755 - Coulomb energy = 2542.454011827649 - Exchange-Corr. energy = -162.515237493297 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000082836 - - Total iterative time = 22.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.939488D+01 - MO Center= 2.6D-17, 2.1D-16, -1.8D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.938515 1 Sb dzz 25 -0.746243 1 Sb dyy - 22 -0.192272 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.232460D+00 - MO Center= -5.7D-16, -3.3D-16, -6.6D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.177713 1 Sb s 3 0.688650 1 Sb s - 2 -0.264469 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.756469D+00 - MO Center= -2.7D-18, 3.6D-16, -5.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.155056 1 Sb py 11 -0.684340 1 Sb py - 8 -0.200567 1 Sb py 13 0.180607 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.756469D+00 - MO Center= 6.1D-17, -4.5D-17, 3.0D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.056818 1 Sb pz 12 -0.626137 1 Sb pz - 13 0.486490 1 Sb px 10 -0.288232 1 Sb px - 9 -0.183509 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.756469D+00 - MO Center= -7.7D-16, 3.7D-16, -4.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.049176 1 Sb px 10 -0.621610 1 Sb px - 15 -0.499907 1 Sb pz 12 0.296182 1 Sb pz - 7 -0.182182 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.299303D+00 - MO Center= -2.4D-17, -5.0D-17, 1.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.572332 1 Sb dxz 29 -0.910675 1 Sb dxy - 24 -0.581933 1 Sb dxz 23 0.337048 1 Sb dxy - 32 -0.258792 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.299303D+00 - MO Center= -1.7D-17, -1.9D-16, 2.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.744100 1 Sb dyz 26 -0.645505 1 Sb dyz - 30 0.472993 1 Sb dxz 29 0.321609 1 Sb dxy - 24 -0.175059 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.299303D+00 - MO Center= -1.6D-15, 5.0D-16, 4.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.558326 1 Sb dxy 30 0.816364 1 Sb dxz - 23 -0.576749 1 Sb dxy 32 -0.509941 1 Sb dyz - 24 -0.302143 1 Sb dxz 26 0.188733 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.299303D+00 - MO Center= 1.9D-16, 2.8D-16, 2.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.055778 1 Sb dyy 28 -0.580688 1 Sb dxx - 33 -0.475090 1 Sb dzz 25 -0.390752 1 Sb dyy - 22 0.214917 1 Sb dxx 27 0.175834 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.299303D+00 - MO Center= 6.4D-16, 4.7D-18, 4.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.945960 1 Sb dzz 28 0.886307 1 Sb dxx - 27 0.350107 1 Sb dzz 22 -0.328029 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.518658D-01 - MO Center= -8.5D-15, 1.9D-15, -8.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.635607 1 Sb s 4 0.500039 1 Sb s - 6 0.405687 1 Sb s 3 0.227650 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.865584D-01 - MO Center= -3.0D-15, -8.2D-16, 7.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.755846 1 Sb pz 16 0.438689 1 Sb px - 15 -0.380433 1 Sb pz 21 -0.231675 1 Sb pz - 13 -0.220801 1 Sb px 12 0.171864 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-1.865584D-01 - MO Center= -1.2D-15, 8.1D-16, -8.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.755974 1 Sb px 18 -0.438747 1 Sb pz - 13 -0.380497 1 Sb px 19 -0.231714 1 Sb px - 15 0.220830 1 Sb pz 10 0.171893 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-1.865584D-01 - MO Center= -2.7D-16, -8.9D-16, 1.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.873928 1 Sb py 14 -0.439866 1 Sb py - 20 -0.267869 1 Sb py 11 0.198714 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.113712D-01 - MO Center= -1.1D-13, 2.0D-15, 1.1D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.886377 1 Sb s 5 -1.932791 1 Sb s - 34 -1.185372 1 Sb dxx 37 -1.185372 1 Sb dyy - 39 -1.185372 1 Sb dzz 28 -0.463214 1 Sb dxx - 31 -0.463214 1 Sb dyy 33 -0.463214 1 Sb dzz - 4 -0.395520 1 Sb s 3 -0.345085 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.522384D-01 - MO Center= 1.9D-13, -2.9D-14, -1.1D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.996436 1 Sb px 16 0.895592 1 Sb px - 21 -0.884127 1 Sb pz 18 -0.794649 1 Sb pz - 13 -0.303627 1 Sb px 15 0.269405 1 Sb pz - 20 -0.179045 1 Sb py 17 -0.160925 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.522384D-01 - MO Center= -2.2D-14, 8.9D-18, 1.4D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.958685 1 Sb pz 19 0.900422 1 Sb px - 18 0.861661 1 Sb pz 16 0.809295 1 Sb px - 15 -0.292124 1 Sb pz 20 0.277104 1 Sb py - 13 -0.274370 1 Sb px 17 0.249060 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.522384D-01 - MO Center= 5.2D-15, 2.8D-14, -3.8D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.302989 1 Sb py 17 1.171119 1 Sb py - 14 -0.397037 1 Sb py 21 -0.325371 1 Sb pz - 18 -0.292441 1 Sb pz 11 0.171938 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 2.251505D-01 - MO Center= -3.0D-16, 1.7D-15, 1.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.623958 1 Sb dyz 36 -0.709129 1 Sb dxz - 32 -0.534961 1 Sb dyz 30 0.233600 1 Sb dxz - 37 0.196038 1 Sb dyy 26 0.180810 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.251505D-01 - MO Center= -4.7D-15, 3.8D-15, 1.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.573062 1 Sb dxz 38 0.694878 1 Sb dyz - 35 0.544654 1 Sb dxy 30 -0.518195 1 Sb dxz - 32 -0.228905 1 Sb dyz 29 -0.179419 1 Sb dxy - 24 0.175143 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.251505D-01 - MO Center= -4.8D-15, 7.0D-15, -1.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.718887 1 Sb dxy 29 -0.566233 1 Sb dxy - 36 -0.525318 1 Sb dxz 23 0.191379 1 Sb dxy - 30 0.173049 1 Sb dxz 38 -0.164704 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.251505D-01 - MO Center= -2.8D-14, 1.2D-16, -5.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.029920 1 Sb dxx 39 -0.641164 1 Sb dzz - 37 -0.388756 1 Sb dyy 28 -0.339275 1 Sb dxx - 33 0.211211 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 2.251505D-01 - MO Center= -5.9D-15, -1.1D-14, 4.9D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.945613 1 Sb dyy 39 -0.814667 1 Sb dzz - 38 -0.315577 1 Sb dyz 31 -0.311502 1 Sb dyy - 33 0.268366 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.801189D-01 - MO Center= -5.7D-16, -1.9D-15, -9.4D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.883461 1 Sb s 34 -2.623517 1 Sb dxx - 37 -2.623517 1 Sb dyy 39 -2.623517 1 Sb dzz - 28 -1.029628 1 Sb dxx 31 -1.029628 1 Sb dyy - 33 -1.029628 1 Sb dzz 5 0.715528 1 Sb s - 4 -0.469053 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.939224D+01 - MO Center= 1.6D-16, -6.9D-17, -3.4D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.978106 1 Sb dzz 25 -0.633897 1 Sb dyy - 22 -0.344209 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.226543D+00 - MO Center= -1.8D-16, 6.8D-16, -7.2D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.157917 1 Sb s 3 0.687157 1 Sb s - 2 -0.264262 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.750308D+00 - MO Center= 3.1D-17, -2.8D-17, 6.1D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.118414 1 Sb pz 12 -0.662268 1 Sb pz - 14 0.349340 1 Sb py 11 -0.206861 1 Sb py - 9 -0.194073 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.750308D+00 - MO Center= -1.8D-16, -1.0D-15, -6.8D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.112271 1 Sb py 11 -0.658631 1 Sb py - 15 -0.352295 1 Sb pz 12 0.208611 1 Sb pz - 8 -0.193007 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.750308D+00 - MO Center= -1.3D-16, -3.9D-17, -2.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.165806 1 Sb px 10 -0.690332 1 Sb px - 7 -0.202297 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.286782D+00 - MO Center= -2.0D-16, -1.8D-17, 6.2D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.829286 1 Sb dxz 24 -0.676623 1 Sb dxz - 32 0.235336 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.286782D+00 - MO Center= -5.6D-17, 3.9D-16, 1.7D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.828535 1 Sb dyz 26 -0.676345 1 Sb dyz - 30 -0.234289 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.286782D+00 - MO Center= 9.9D-17, -1.6D-17, 3.4D-18, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.843222 1 Sb dxy 23 -0.681778 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.286782D+00 - MO Center= -7.0D-17, -1.1D-16, 3.5D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.058113 1 Sb dyy 28 -0.633500 1 Sb dxx - 33 -0.424612 1 Sb dzz 25 -0.391379 1 Sb dyy - 22 0.234322 1 Sb dxx 27 0.157057 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.286782D+00 - MO Center= 1.4D-16, -2.4D-17, 3.0D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.976697 1 Sb dzz 28 -0.856158 1 Sb dxx - 27 -0.361264 1 Sb dzz 22 0.316679 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-3.205725D-01 - MO Center= -1.2D-14, 3.2D-15, -5.4D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.670366 1 Sb s 4 0.556493 1 Sb s - 6 0.399523 1 Sb s 3 0.239881 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-6.762067D-02 - MO Center= -2.8D-14, 1.2D-15, -8.1D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.652883 1 Sb px 19 -0.464128 1 Sb px - 13 -0.355831 1 Sb px 10 0.161438 1 Sb px - 18 0.157609 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-6.762067D-02 - MO Center= -5.9D-15, -3.8D-15, 4.9D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.600447 1 Sb pz 21 -0.426851 1 Sb pz - 15 -0.327252 1 Sb pz 17 -0.264213 1 Sb py - 20 0.187826 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-6.762067D-02 - MO Center= 6.0D-15, -2.6D-14, -2.2D-14, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.617486 1 Sb py 20 -0.438964 1 Sb py - 14 -0.336539 1 Sb py 18 0.256368 1 Sb pz - 21 -0.182249 1 Sb pz 11 0.152685 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 9.408814D-02 - MO Center= -2.7D-13, 1.1D-13, -3.6D-13, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.807031 1 Sb s 5 -1.712801 1 Sb s - 34 -1.611962 1 Sb dxx 37 -1.611962 1 Sb dyy - 39 -1.611962 1 Sb dzz 28 -0.703051 1 Sb dxx - 31 -0.703051 1 Sb dyy 33 -0.703051 1 Sb dzz - 4 -0.600475 1 Sb s 3 -0.344745 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.286508D-01 - MO Center= 2.8D-13, -1.3D-13, 3.8D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.038692 1 Sb pz 21 1.002342 1 Sb pz - 16 0.753574 1 Sb px 19 0.727202 1 Sb px - 15 -0.367880 1 Sb pz 17 -0.354321 1 Sb py - 20 -0.341921 1 Sb py 13 -0.266898 1 Sb px - 12 0.160001 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.286508D-01 - MO Center= 2.2D-14, 4.4D-15, -1.6D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.095579 1 Sb px 19 1.057238 1 Sb px - 18 -0.737166 1 Sb pz 21 -0.711369 1 Sb pz - 13 -0.388028 1 Sb px 15 0.261087 1 Sb pz - 10 0.168764 1 Sb px 17 0.169087 1 Sb py - 20 0.163170 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.286508D-01 - MO Center= -1.3D-15, 3.1D-14, 1.2D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.272071 1 Sb py 20 1.227554 1 Sb py - 14 -0.450537 1 Sb py 18 0.387302 1 Sb pz - 21 0.373748 1 Sb pz 11 0.195951 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.264689D-01 - MO Center= 5.2D-15, -1.6D-15, 1.3D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.251204 1 Sb dxz 38 -1.133219 1 Sb dyz - 35 -0.636722 1 Sb dxy 30 -0.391861 1 Sb dxz - 32 0.354910 1 Sb dyz 29 0.199413 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 3.264689D-01 - MO Center= 3.4D-15, 1.4D-15, 2.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.266442 1 Sb dxy 36 1.150266 1 Sb dxz - 38 0.562416 1 Sb dyz 29 -0.396634 1 Sb dxy - 30 -0.360249 1 Sb dxz 32 -0.176142 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 3.264689D-01 - MO Center= -2.4D-15, 6.0D-15, 6.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.266926 1 Sb dyz 35 -1.108187 1 Sb dxy - 36 0.565377 1 Sb dxz 32 -0.396785 1 Sb dyz - 29 0.347070 1 Sb dxy 30 -0.177069 1 Sb dxz - 34 0.174850 1 Sb dxx 37 -0.155276 1 Sb dyy - - Vector 35 Occ=0.000000D+00 E= 3.264689D-01 - MO Center= 2.9D-15, 8.5D-16, 2.8D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.975906 1 Sb dzz 34 -0.795224 1 Sb dxx - 33 -0.305641 1 Sb dzz 28 0.249054 1 Sb dxx - 37 -0.180682 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 3.264689D-01 - MO Center= 4.2D-15, 7.1D-15, -2.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.012058 1 Sb dyy 34 -0.648028 1 Sb dxx - 39 -0.364030 1 Sb dzz 31 -0.316964 1 Sb dyy - 38 0.233839 1 Sb dyz 36 0.211839 1 Sb dxz - 28 0.202954 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.529821D-01 - MO Center= -3.5D-15, -2.0D-15, -3.7D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.053513 1 Sb s 34 -2.417887 1 Sb dxx - 37 -2.417887 1 Sb dyy 39 -2.417887 1 Sb dzz - 5 1.019543 1 Sb s 28 -0.976967 1 Sb dxx - 31 -0.976967 1 Sb dyy 33 -0.976967 1 Sb dzz - 4 -0.472037 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 4 6 9 8 7 11 - overlap 1.000 1.000 0.879 0.700 0.706 1.000 0.935 0.923 0.985 0.817 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 13 14 15 17 16 18 19 20 - overlap 0.829 0.992 0.977 0.986 1.000 0.906 0.812 0.875 0.824 0.902 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 25 27 28 30 29 - overlap 0.829 0.995 0.998 0.999 0.682 0.714 0.902 0.987 0.945 0.870 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 32 33 34 35 36 37 38 39 - overlap 0.843 0.824 0.882 0.743 0.842 0.805 0.987 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7524 (Exact = 3.7500) - - - Task times cpu: 23.8s wall: 23.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.54000002 Hartree-Fock Exchange - 1.00000000 M06-2X Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 415.5 - Time prior to 1st pass: 415.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6312.1757608826 -6.31D+03 1.24D-02 2.14D+00 418.6 - 6.89D-03 2.13D+00 - d= 0,ls=0.0,diis 2 -6312.1931436691 -1.74D-02 1.44D-03 9.37D-04 421.7 - 2.86D-03 6.16D-04 - d= 0,ls=0.0,diis 3 -6312.1936911076 -5.47D-04 6.59D-04 6.33D-05 424.8 - 5.69D-04 5.46D-05 - d= 0,ls=0.0,diis 4 -6312.1937366492 -4.55D-05 1.53D-04 3.33D-06 427.9 - 3.66D-04 4.02D-06 - d= 0,ls=0.0,diis 5 -6312.1937414621 -4.81D-06 2.50D-05 3.13D-08 431.0 - 5.66D-05 4.44D-08 - d= 0,ls=0.0,diis 6 -6312.1937415330 -7.08D-08 1.94D-06 1.59D-10 434.1 - 1.29D-06 6.60D-11 - - - Total DFT energy = -6312.193741532971 - One electron energy = -8691.140282633069 - Coulomb energy = 2541.995712177312 - Exchange-Corr. energy = -163.049171077215 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000076443 - - Total iterative time = 18.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.005333D+01 - MO Center= 4.3D-18, -3.1D-17, -2.1D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.984289 1 Sb dxx 27 -0.602917 1 Sb dzz - 25 -0.381372 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.486268D+00 - MO Center= -2.8D-16, 2.9D-17, 9.9D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.172610 1 Sb s 3 0.701610 1 Sb s - 2 -0.263417 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.013386D+00 - MO Center= -2.9D-16, 1.7D-16, -3.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.061130 1 Sb pz 12 -0.628485 1 Sb pz - 13 0.440472 1 Sb px 10 -0.260883 1 Sb px - 14 0.217478 1 Sb py 9 -0.184101 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.013386D+00 - MO Center= -2.7D-16, 7.2D-16, -3.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.002389 1 Sb px 10 -0.593694 1 Sb px - 15 -0.488289 1 Sb pz 14 0.352280 1 Sb py - 12 0.289203 1 Sb pz 11 -0.208648 1 Sb py - 7 -0.173909 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.013386D+00 - MO Center= -1.2D-16, -4.7D-16, -2.3D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.093578 1 Sb py 11 -0.647703 1 Sb py - 13 -0.410501 1 Sb px 10 0.243131 1 Sb px - 8 -0.189730 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.483199D+00 - MO Center= -9.2D-17, 5.1D-16, 3.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.808237 1 Sb dyz 26 -0.663374 1 Sb dyz - 30 -0.281640 1 Sb dxz 29 -0.164863 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.483199D+00 - MO Center= -1.4D-16, 1.3D-15, 2.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.784573 1 Sb dxy 23 -0.654692 1 Sb dxy - 30 0.374415 1 Sb dxz 32 0.220483 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.483199D+00 - MO Center= -4.8D-16, -4.3D-16, 1.6D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.774986 1 Sb dxz 24 -0.651175 1 Sb dxz - 29 -0.403900 1 Sb dxy 32 0.239070 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.483199D+00 - MO Center= 6.5D-16, -1.7D-16, 9.9D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.058948 1 Sb dxx 31 -0.580465 1 Sb dyy - 33 -0.478483 1 Sb dzz 22 -0.388488 1 Sb dxx - 25 0.212951 1 Sb dyy 27 0.175537 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.483199D+00 - MO Center= 1.0D-17, -1.9D-16, 1.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.945406 1 Sb dzz 31 0.887479 1 Sb dyy - 27 0.346834 1 Sb dzz 25 -0.325582 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-5.727185D-01 - MO Center= -4.7D-15, 2.3D-15, 1.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.649328 1 Sb s 4 0.482439 1 Sb s - 6 0.421715 1 Sb s 3 0.235053 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.641362D-01 - MO Center= 1.8D-14, 2.7D-14, 2.9D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.761996 1 Sb px 18 0.445729 1 Sb pz - 13 -0.383884 1 Sb px 15 -0.224552 1 Sb pz - 19 -0.221964 1 Sb px 10 0.173564 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-2.641362D-01 - MO Center= -3.4D-14, -3.4D-14, 1.0D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.752358 1 Sb pz 16 -0.445989 1 Sb px - 15 -0.379028 1 Sb pz 13 0.224683 1 Sb px - 21 -0.219156 1 Sb pz 12 0.171369 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-2.641362D-01 - MO Center= -3.8D-15, -4.0D-14, -4.3D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.873876 1 Sb py 14 -0.440247 1 Sb py - 20 -0.254553 1 Sb py 11 0.199047 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.348432D-01 - MO Center= -3.7D-13, -9.4D-14, -8.6D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.168752 1 Sb s 5 -1.884371 1 Sb s - 34 -1.313519 1 Sb dxx 37 -1.313519 1 Sb dyy - 39 -1.313519 1 Sb dzz 28 -0.525495 1 Sb dxx - 31 -0.525495 1 Sb dyy 33 -0.525495 1 Sb dzz - 4 -0.442764 1 Sb s 3 -0.350039 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.673077D-01 - MO Center= 1.5D-13, -3.7D-15, 2.3D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.115205 1 Sb pz 18 0.995098 1 Sb pz - 19 0.751030 1 Sb px 16 0.670144 1 Sb px - 15 -0.337487 1 Sb pz 13 -0.227279 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.673077D-01 - MO Center= 1.8D-13, -4.4D-14, -1.1D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.113477 1 Sb px 16 0.993556 1 Sb px - 21 -0.740656 1 Sb pz 18 -0.660887 1 Sb pz - 13 -0.336964 1 Sb px 15 0.224139 1 Sb pz - 20 -0.154160 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.673077D-01 - MO Center= 8.4D-15, 1.1D-13, -8.3D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.335651 1 Sb py 17 1.191802 1 Sb py - 14 -0.404198 1 Sb py 11 0.175157 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 2.774606D-01 - MO Center= -1.7D-15, 5.2D-15, -4.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.772191 1 Sb dxy 29 -0.578220 1 Sb dxy - 36 -0.265598 1 Sb dxz 38 -0.224583 1 Sb dyz - 23 0.193883 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.774606D-01 - MO Center= 3.2D-15, -2.7D-15, 2.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.372583 1 Sb dxz 38 -1.172345 1 Sb dyz - 30 -0.447838 1 Sb dxz 32 0.382506 1 Sb dyz - 24 0.150164 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.774606D-01 - MO Center= 5.0D-14, 2.8D-14, -1.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.355261 1 Sb dyz 36 1.143269 1 Sb dxz - 32 -0.442186 1 Sb dyz 30 -0.373019 1 Sb dxz - 35 0.343088 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.774606D-01 - MO Center= 5.2D-15, 1.9D-14, 5.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.022943 1 Sb dxx 37 -0.686341 1 Sb dyy - 39 -0.336602 1 Sb dzz 28 -0.333760 1 Sb dxx - 31 0.223935 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 2.774606D-01 - MO Center= 1.1D-16, 2.4D-14, -1.4D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.986869 1 Sb dzz 37 -0.784925 1 Sb dyy - 33 -0.321989 1 Sb dzz 31 0.256101 1 Sb dyy - 34 -0.201943 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.941920D-01 - MO Center= 1.0D-15, 1.5D-16, 1.6D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.697079 1 Sb s 34 -2.596586 1 Sb dxx - 37 -2.596586 1 Sb dyy 39 -2.596586 1 Sb dzz - 28 -1.095113 1 Sb dxx 31 -1.095113 1 Sb dyy - 33 -1.095113 1 Sb dzz 5 0.878625 1 Sb s - 4 -0.603113 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.005070D+01 - MO Center= -2.0D-16, -9.9D-17, -3.1D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.890706 1 Sb dxx 25 -0.824352 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.477873D+00 - MO Center= -1.9D-16, 2.7D-16, 3.1D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.158519 1 Sb s 3 0.701122 1 Sb s - 2 -0.263388 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.003210D+00 - MO Center= -1.4D-16, 8.1D-17, -1.0D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.160070 1 Sb pz 12 -0.686789 1 Sb pz - 9 -0.201169 1 Sb pz 13 -0.163745 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-4.003210D+00 - MO Center= -2.2D-16, -1.2D-16, 3.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.150992 1 Sb px 10 -0.681414 1 Sb px - 7 -0.199594 1 Sb px 15 0.162626 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.003210D+00 - MO Center= -1.1D-16, 9.1D-16, -2.1D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.162423 1 Sb py 11 -0.688182 1 Sb py - 8 -0.201577 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.469216D+00 - MO Center= 8.4D-18, -2.5D-17, 3.0D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.844565 1 Sb dyz 26 -0.676266 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.469216D+00 - MO Center= -4.6D-17, 4.7D-17, 6.1D-18, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.844113 1 Sb dxy 23 -0.676100 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.469216D+00 - MO Center= 1.0D-16, 6.5D-18, -2.4D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.847094 1 Sb dxz 24 -0.677193 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.469216D+00 - MO Center= -1.0D-15, -2.1D-16, 2.8D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.057078 1 Sb dxx 33 -0.652676 1 Sb dzz - 31 -0.404403 1 Sb dyy 22 -0.387553 1 Sb dxx - 27 0.239288 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.469216D+00 - MO Center= 1.2D-16, -1.7D-16, 3.0D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.987366 1 Sb dyy 33 -0.844075 1 Sb dzz - 25 -0.361994 1 Sb dyy 27 0.309460 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-3.874593D-01 - MO Center= -1.5D-15, 1.3D-15, 7.7D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.580086 1 Sb s 4 0.557502 1 Sb s - 5 0.545606 1 Sb s 3 0.229198 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-2.776771D-02 - MO Center= -7.6D-15, -2.0D-14, -1.7D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.492833 1 Sb px 16 0.450968 1 Sb px - 21 -0.297097 1 Sb pz 18 0.271859 1 Sb pz - 13 -0.266540 1 Sb px 15 -0.160680 1 Sb pz - 20 0.151861 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-2.776771D-02 - MO Center= -5.8D-16, 4.5D-16, -4.8D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -0.507913 1 Sb pz 18 0.464767 1 Sb pz - 19 0.309977 1 Sb px 16 -0.283645 1 Sb px - 15 -0.274696 1 Sb pz 13 0.167646 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-2.776771D-02 - MO Center= 5.8D-16, -6.6D-16, 1.3D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -0.575326 1 Sb py 17 0.526453 1 Sb py - 14 -0.311155 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.632413D-01 - MO Center= -2.7D-13, -1.5D-14, -6.1D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.405469 1 Sb s 5 -1.843504 1 Sb s - 34 -1.432618 1 Sb dxx 37 -1.432618 1 Sb dyy - 39 -1.432618 1 Sb dzz 28 -0.597181 1 Sb dxx - 31 -0.597181 1 Sb dyy 33 -0.597181 1 Sb dzz - 4 -0.528933 1 Sb s 3 -0.359253 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.200515D-01 - MO Center= 2.3D-13, 3.2D-14, 6.2D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.297222 1 Sb pz 21 1.153746 1 Sb pz - 16 0.489462 1 Sb px 15 -0.472098 1 Sb pz - 19 0.435327 1 Sb px 12 0.206144 1 Sb pz - 13 -0.178130 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.200515D-01 - MO Center= 4.1D-14, -3.0D-15, -1.8D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.298490 1 Sb px 19 1.154875 1 Sb px - 18 -0.490539 1 Sb pz 13 -0.472560 1 Sb px - 21 -0.436284 1 Sb pz 10 0.206345 1 Sb px - 15 0.178522 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 2.200515D-01 - MO Center= 1.0D-15, -1.7D-14, 8.3D-16, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.386443 1 Sb py 20 1.233099 1 Sb py - 14 -0.504568 1 Sb py 11 0.220322 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.733603D-01 - MO Center= -2.4D-15, 2.6D-14, 1.4D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.598406 1 Sb dxy 36 0.837408 1 Sb dxz - 29 -0.491022 1 Sb dxy 30 -0.257248 1 Sb dxz - 23 0.163646 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 3.733603D-01 - MO Center= 6.3D-15, -1.7D-15, 5.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.460324 1 Sb dxz 38 0.778719 1 Sb dyz - 35 -0.724075 1 Sb dxy 30 -0.448604 1 Sb dxz - 32 -0.239219 1 Sb dyz 29 0.222432 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 3.733603D-01 - MO Center= 9.6D-16, -2.1D-15, 1.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.627806 1 Sb dyz 36 -0.655314 1 Sb dxz - 32 -0.500054 1 Sb dyz 35 0.429007 1 Sb dxy - 30 0.201309 1 Sb dxz 26 0.166656 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.733603D-01 - MO Center= 5.9D-15, -5.0D-16, 6.9D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.032743 1 Sb dxx 37 -0.642426 1 Sb dyy - 39 -0.390317 1 Sb dzz 28 -0.317254 1 Sb dxx - 31 0.197350 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 3.733603D-01 - MO Center= 5.6D-16, -8.5D-16, -2.1D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.967160 1 Sb dzz 37 -0.821604 1 Sb dyy - 33 -0.297107 1 Sb dzz 31 0.252393 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 8.348541D-01 - MO Center= -1.7D-15, 3.2D-16, -4.7D-15, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.464314 1 Sb s 34 -2.534587 1 Sb dxx - 37 -2.534587 1 Sb dyy 39 -2.534587 1 Sb dzz - 28 -1.061397 1 Sb dxx 31 -1.061397 1 Sb dyy - 33 -1.061397 1 Sb dzz 5 0.947928 1 Sb s - 4 -0.567229 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 9 7 8 11 - overlap 1.000 1.000 0.751 0.764 0.973 1.000 0.775 0.797 0.737 0.866 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 10 13 14 15 16 17 18 19 20 - overlap 0.721 0.689 0.831 0.832 1.000 0.846 0.747 0.884 0.974 0.969 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.971 0.981 0.981 0.999 0.923 0.953 0.911 0.999 0.941 0.935 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 32 34 33 35 36 37 38 39 - overlap 0.960 0.806 0.853 0.759 0.998 0.998 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7529 (Exact = 3.7500) - - - Task times cpu: 20.5s wall: 20.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-HF Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 436.0 - Time prior to 1st pass: 436.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6148.8274989869 -6.15D+03 1.90D-01 1.11D+02 439.1 - 2.21D-01 1.12D+02 - d= 0,ls=0.0,diis 2 -6145.3659619682 3.46D+00 2.20D-01 2.12D+01 442.3 - 2.32D-01 2.00D+01 - d= 0,ls=0.0,diis 3 -6147.8932362158 -2.53D+00 1.64D-01 3.16D+00 445.4 - 1.17D-01 3.85D+00 - d= 0,ls=0.0,diis 4 -6149.4777355593 -1.58D+00 8.36D-02 1.24D+00 448.6 - 3.21D-02 1.23D+00 - d= 0,ls=0.0,diis 5 -6149.8688332520 -3.91D-01 3.30D-02 6.18D-02 451.7 - 3.60D-02 1.30D-02 - Resetting Diis - d= 0,ls=0.0,diis 6 -6149.9129118945 -4.41D-02 7.85D-03 1.14D-02 454.8 - 1.65D-02 6.76D-03 - d= 0,ls=0.0,diis 7 -6149.9206601738 -7.75D-03 4.00D-03 4.91D-04 458.0 - 2.76D-03 2.36D-04 - d= 0,ls=0.0,diis 8 -6149.9201780119 4.82D-04 2.29D-03 1.74D-03 461.1 - 2.42D-03 1.10D-03 - d= 0,ls=0.0,diis 9 -6149.9210322779 -8.54D-04 3.95D-04 9.79D-06 464.2 - 1.14D-03 4.73D-06 - d= 0,ls=0.0,diis 10 -6149.9210428576 -1.06D-05 3.78D-05 1.30D-07 467.4 - 8.84D-05 5.45D-08 - d= 0,ls=0.0,diis 11 -6149.9210429265 -6.89D-08 1.23D-05 1.67D-08 470.5 - 4.59D-05 1.24D-08 - d= 0,ls=0.0,diis 12 -6149.9210429432 -1.68D-08 1.40D-06 1.89D-10 473.6 - 5.85D-06 2.47D-10 - - - Total DFT energy = -6149.921042943231 - One electron energy = -8635.815138039672 - Coulomb energy = 2485.778636345413 - Exchange-Corr. energy = 0.115458751028 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000441398 - - Total iterative time = 37.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.628086D+01 - MO Center= 1.9D-16, -5.0D-16, 1.6D-17, r^2= 3.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 -0.864902 1 Sb dyy 22 0.825033 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-3.779654D+00 - MO Center= 8.4D-17, 3.2D-16, 1.1D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.791981 1 Sb s 4 0.646005 1 Sb s - 28 -0.262384 1 Sb dxx 31 -0.262384 1 Sb dyy - 33 -0.262384 1 Sb dzz 2 -0.247658 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-2.559530D+00 - MO Center= 1.5D-16, -6.2D-16, -2.6D-16, r^2= 2.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.961855 1 Sb py 11 -0.609457 1 Sb py - 15 0.537473 1 Sb pz 12 -0.340557 1 Sb pz - 13 0.208226 1 Sb px 8 -0.186860 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-2.559530D+00 - MO Center= -3.0D-16, 4.6D-16, 4.8D-17, r^2= 2.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.818295 1 Sb pz 14 -0.568590 1 Sb py - 12 -0.518493 1 Sb pz 13 0.514297 1 Sb px - 11 0.360274 1 Sb py 10 -0.325872 1 Sb px - 9 -0.158971 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-2.559530D+00 - MO Center= -8.5D-17, 5.0D-16, -2.0D-17, r^2= 2.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.974444 1 Sb px 10 -0.617434 1 Sb px - 15 -0.546734 1 Sb pz 12 0.346425 1 Sb pz - 7 -0.189306 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-5.650719D-01 - MO Center= -6.7D-16, -1.7D-16, 3.6D-17, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.732610 1 Sb dxy 23 -0.696786 1 Sb dxy - 35 0.289787 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-5.650719D-01 - MO Center= -1.9D-15, -2.9D-17, -8.3D-17, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.731892 1 Sb dxz 24 -0.696498 1 Sb dxz - 36 0.289667 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-5.650719D-01 - MO Center= -8.3D-18, -8.9D-17, 1.3D-15, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.923277 1 Sb dzz 28 -0.754418 1 Sb dxx - 27 -0.371305 1 Sb dzz 32 -0.326735 1 Sb dyz - 22 0.303397 1 Sb dxx 31 -0.168859 1 Sb dyy - 39 0.154423 1 Sb dzz - - Vector 22 Occ=1.000000D+00 E=-5.650719D-01 - MO Center= -1.2D-17, -4.1D-17, 8.5D-16, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.703329 1 Sb dyz 26 -0.685011 1 Sb dyz - 38 0.284890 1 Sb dyz 33 0.182153 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-5.650719D-01 - MO Center= -1.6D-16, 1.5D-15, 4.6D-16, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.986320 1 Sb dyy 28 -0.644735 1 Sb dxx - 25 -0.396658 1 Sb dyy 33 -0.341585 1 Sb dzz - 22 0.259287 1 Sb dxx 37 0.164967 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-1.843832D-01 - MO Center= -7.8D-15, 7.9D-15, 3.1D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.745528 1 Sb s 5 0.645348 1 Sb s - 3 0.273127 1 Sb s 28 -0.207470 1 Sb dxx - 31 -0.207470 1 Sb dyy 33 -0.207470 1 Sb dzz - 4 0.200578 1 Sb s - - Vector 25 Occ=1.000000D+00 E= 1.378324D-02 - MO Center= -4.3D-15, 9.2D-15, 2.9D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.595278 1 Sb px 16 -0.503185 1 Sb px - 13 0.352671 1 Sb px 10 -0.176652 1 Sb px - - Vector 26 Occ=1.000000D+00 E= 1.378324D-02 - MO Center= 2.9D-15, 1.2D-14, -1.4D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.571234 1 Sb pz 18 -0.482861 1 Sb pz - 15 0.338426 1 Sb pz 20 -0.204899 1 Sb py - 17 0.173200 1 Sb py 12 -0.169517 1 Sb pz - - Vector 27 Occ=1.000000D+00 E= 1.378324D-02 - MO Center= -1.9D-15, -1.2D-14, 5.3D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.561569 1 Sb py 17 -0.474692 1 Sb py - 14 0.332700 1 Sb py 21 0.222717 1 Sb pz - 18 -0.188261 1 Sb pz 11 -0.166649 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.914704D-01 - MO Center= 6.0D-14, 1.1D-14, -7.0D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.133897 1 Sb s 5 -2.052601 1 Sb s - 34 -1.299856 1 Sb dxx 37 -1.299856 1 Sb dyy - 39 -1.299856 1 Sb dzz 3 -0.390726 1 Sb s - 28 -0.366643 1 Sb dxx 31 -0.366643 1 Sb dyy - 33 -0.366643 1 Sb dzz 4 -0.203199 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.415797D-01 - MO Center= 4.4D-15, -1.0D-14, 5.1D-15, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.204235 1 Sb py 20 1.057581 1 Sb py - 16 -0.504738 1 Sb px 14 -0.499843 1 Sb py - 18 -0.486390 1 Sb pz 19 -0.443270 1 Sb px - 21 -0.427157 1 Sb pz 11 0.239122 1 Sb py - 13 0.209502 1 Sb px 15 0.201887 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.415797D-01 - MO Center= -4.0D-14, -2.1D-14, -8.6D-15, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.238134 1 Sb px 19 1.087352 1 Sb px - 17 0.603725 1 Sb py 20 0.530202 1 Sb py - 13 -0.513914 1 Sb px 14 -0.250589 1 Sb py - 10 0.245853 1 Sb px 18 0.209898 1 Sb pz - 21 0.184337 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 2.415797D-01 - MO Center= -2.0D-14, 1.5D-14, 6.4D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.288753 1 Sb pz 21 1.131807 1 Sb pz - 15 -0.534924 1 Sb pz 16 -0.392148 1 Sb px - 17 0.356164 1 Sb py 19 -0.344392 1 Sb px - 20 0.312790 1 Sb py 12 0.255904 1 Sb pz - 13 0.162769 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.928382D-01 - MO Center= -2.1D-15, -1.9D-15, 5.0D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.169427 1 Sb dyz 36 1.109888 1 Sb dxz - 32 -0.548918 1 Sb dyz 30 -0.520970 1 Sb dxz - 39 -0.413211 1 Sb dzz 37 0.316453 1 Sb dyy - 26 0.205492 1 Sb dyz 24 0.195029 1 Sb dxz - 33 0.193957 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 3.928382D-01 - MO Center= 2.3D-16, -8.4D-15, -3.3D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.775556 1 Sb dxy 29 -0.833428 1 Sb dxy - 23 0.312000 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 3.928382D-01 - MO Center= 4.2D-15, -1.1D-15, -1.1D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.299087 1 Sb dxz 30 -0.609778 1 Sb dxz - 39 0.610448 1 Sb dzz 38 -0.603640 1 Sb dyz - 34 -0.351633 1 Sb dxx 33 -0.286538 1 Sb dzz - 32 0.283343 1 Sb dyz 37 -0.258815 1 Sb dyy - 24 0.228275 1 Sb dxz 28 0.165053 1 Sb dxx - - Vector 35 Occ=0.000000D+00 E= 3.928382D-01 - MO Center= 1.4D-15, -3.7D-15, -1.1D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.170820 1 Sb dyz 39 0.716108 1 Sb dzz - 32 -0.549571 1 Sb dyz 36 -0.479105 1 Sb dxz - 34 -0.452429 1 Sb dxx 33 -0.336134 1 Sb dzz - 37 -0.263678 1 Sb dyy 30 0.224887 1 Sb dxz - 28 0.212366 1 Sb dxx 26 0.205736 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 3.928382D-01 - MO Center= 5.1D-15, 1.4D-15, 7.7D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 -0.907009 1 Sb dyy 34 0.849427 1 Sb dxx - 31 0.425741 1 Sb dyy 28 -0.398713 1 Sb dxx - 38 0.237696 1 Sb dyz 25 -0.159379 1 Sb dyy - 36 0.154640 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 8.469573D-01 - MO Center= 4.8D-16, -4.3D-16, 5.3D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.780012 1 Sb s 34 -2.672486 1 Sb dxx - 37 -2.672486 1 Sb dyy 39 -2.672486 1 Sb dzz - 28 -1.372454 1 Sb dxx 31 -1.372454 1 Sb dyy - 33 -1.372454 1 Sb dzz 5 1.162728 1 Sb s - 4 -1.044395 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.628103D+01 - MO Center= -2.7D-16, 3.4D-17, -4.5D-17, r^2= 3.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.889487 1 Sb dxx 25 -0.789269 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-3.782755D+00 - MO Center= 5.3D-18, 3.0D-16, 9.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.793834 1 Sb s 4 0.649807 1 Sb s - 28 -0.261064 1 Sb dxx 31 -0.261064 1 Sb dyy - 33 -0.261064 1 Sb dzz 2 -0.248052 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-2.562316D+00 - MO Center= 1.9D-16, 3.6D-16, 1.2D-16, r^2= 2.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.820681 1 Sb py 15 -0.628229 1 Sb pz - 11 -0.519639 1 Sb py 13 0.444323 1 Sb px - 12 0.397782 1 Sb pz 10 -0.281337 1 Sb px - 8 -0.159303 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-2.562316D+00 - MO Center= 4.8D-16, -3.9D-16, -1.1D-17, r^2= 2.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.756918 1 Sb py 13 -0.631424 1 Sb px - 15 0.542209 1 Sb pz 11 -0.479266 1 Sb py - 10 0.399806 1 Sb px 12 -0.343316 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-2.562316D+00 - MO Center= -3.9D-16, 3.3D-16, 1.7D-16, r^2= 2.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.818225 1 Sb px 15 0.759572 1 Sb pz - 10 -0.518084 1 Sb px 12 -0.480946 1 Sb pz - 7 -0.158827 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-5.639936D-01 - MO Center= -6.8D-16, 3.2D-16, -6.0D-17, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.738495 1 Sb dxy 23 -0.698820 1 Sb dxy - 35 0.261038 1 Sb dxy 30 -0.176481 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-5.639936D-01 - MO Center= -1.1D-15, 1.8D-17, 2.1D-16, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.738411 1 Sb dxz 24 -0.698787 1 Sb dxz - 36 0.261025 1 Sb dxz 29 0.174485 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-5.639936D-01 - MO Center= 1.9D-16, 2.5D-16, -3.5D-16, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.708465 1 Sb dyz 26 -0.686749 1 Sb dyz - 38 0.256529 1 Sb dyz 33 -0.194930 1 Sb dzz - 28 0.169543 1 Sb dxx - - Vector 22 Occ=1.000000D+00 E=-5.639936D-01 - MO Center= 1.6D-15, 1.5D-16, 1.6D-15, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.862278 1 Sb dzz 28 0.846711 1 Sb dxx - 32 -0.363539 1 Sb dyz 27 0.346609 1 Sb dzz - 22 -0.340351 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-5.639936D-01 - MO Center= -2.5D-15, -8.0D-15, 1.3D-15, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.009122 1 Sb dyy 28 -0.522874 1 Sb dxx - 33 -0.486248 1 Sb dzz 25 -0.405635 1 Sb dyy - 22 0.210179 1 Sb dxx 27 0.195456 1 Sb dzz - 37 0.151521 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-1.528165D-01 - MO Center= -1.3D-14, 1.5D-14, 5.0D-14, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.254372 1 Sb s 5 0.432481 1 Sb s - 28 -0.234194 1 Sb dxx 31 -0.234194 1 Sb dyy - 33 -0.234194 1 Sb dzz 3 0.232673 1 Sb s - 4 0.193645 1 Sb s 34 -0.190411 1 Sb dxx - 37 -0.190411 1 Sb dyy 39 -0.190411 1 Sb dzz - - Vector 25 Occ=0.000000D+00 E= 1.142948D-02 - MO Center= -3.1D-14, 1.8D-14, 3.9D-15, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.653556 1 Sb pz 19 0.394182 1 Sb px - 18 -0.292778 1 Sb pz 15 0.244562 1 Sb pz - 16 -0.176585 1 Sb px - - Vector 26 Occ=0.000000D+00 E= 1.142948D-02 - MO Center= -1.5D-15, 7.0D-15, 1.2D-14, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.613878 1 Sb py 19 0.400216 1 Sb px - 17 -0.275004 1 Sb py 14 0.229714 1 Sb py - 21 -0.215122 1 Sb pz 16 -0.179288 1 Sb px - - Vector 27 Occ=0.000000D+00 E= 1.142948D-02 - MO Center= 3.1D-14, -1.4D-14, 1.2D-14, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.517440 1 Sb px 20 -0.453507 1 Sb py - 21 -0.331487 1 Sb pz 16 -0.231802 1 Sb px - 17 0.203161 1 Sb py 13 0.193627 1 Sb px - 14 -0.169703 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.643723D-01 - MO Center= 8.4D-14, 5.1D-15, -1.6D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.232598 1 Sb s 5 -2.041706 1 Sb s - 34 -1.382151 1 Sb dxx 37 -1.382151 1 Sb dyy - 39 -1.382151 1 Sb dzz 28 -0.420339 1 Sb dxx - 31 -0.420339 1 Sb dyy 33 -0.420339 1 Sb dzz - 3 -0.417441 1 Sb s 4 -0.311465 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.652117D-01 - MO Center= -2.5D-14, -2.7D-14, -1.6D-15, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.168500 1 Sb px 19 0.917707 1 Sb px - 17 0.841748 1 Sb py 20 0.661085 1 Sb py - 13 -0.495875 1 Sb px 14 -0.357212 1 Sb py - 10 0.237429 1 Sb px 11 0.171036 1 Sb py - 18 0.150835 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.652117D-01 - MO Center= -1.3D-14, 2.7D-14, 6.8D-16, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.174907 1 Sb py 20 0.922739 1 Sb py - 16 -0.846331 1 Sb px 19 -0.664684 1 Sb px - 14 -0.498594 1 Sb py 13 0.359157 1 Sb px - 11 0.238731 1 Sb py 10 -0.171967 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.652117D-01 - MO Center= -1.0D-14, -6.8D-15, 1.4D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.440115 1 Sb pz 21 1.131026 1 Sb pz - 15 -0.611140 1 Sb pz 12 0.292618 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 4.086970D-01 - MO Center= -2.7D-14, -6.7D-15, 6.3D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.740757 1 Sb dxy 29 -0.788719 1 Sb dxy - 23 0.294577 1 Sb dxy 36 0.282433 1 Sb dxz - 38 0.166926 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 4.086970D-01 - MO Center= 8.1D-15, 9.6D-16, -1.0D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.748504 1 Sb dxz 30 -0.792229 1 Sb dxz - 24 0.295888 1 Sb dxz 35 -0.237076 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 4.086970D-01 - MO Center= 1.5D-15, -5.7D-15, -2.1D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.763717 1 Sb dyz 32 -0.799122 1 Sb dyz - 26 0.298462 1 Sb dyz 35 -0.176423 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 4.086970D-01 - MO Center= 1.9D-15, 4.0D-15, -3.3D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.943802 1 Sb dzz 34 -0.786822 1 Sb dxx - 33 -0.427627 1 Sb dzz 28 0.356501 1 Sb dxx - 35 0.275392 1 Sb dxy 36 -0.215921 1 Sb dxz - 27 0.159713 1 Sb dzz 37 -0.156980 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 4.086970D-01 - MO Center= 1.6D-15, -8.9D-15, 5.1D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.013330 1 Sb dyy 34 -0.643422 1 Sb dxx - 31 -0.459130 1 Sb dyy 39 -0.369908 1 Sb dzz - 28 0.291528 1 Sb dxx 38 0.192315 1 Sb dyz - 25 0.171479 1 Sb dyy 33 0.167601 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 8.760587D-01 - MO Center= -3.6D-15, 1.0D-15, 6.6D-15, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.538532 1 Sb s 34 -2.582782 1 Sb dxx - 37 -2.582782 1 Sb dyy 39 -2.582782 1 Sb dzz - 28 -1.226014 1 Sb dxx 31 -1.226014 1 Sb dyy - 33 -1.226014 1 Sb dzz 5 1.116297 1 Sb s - 4 -0.800016 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 8 7 9 12 - overlap 1.000 1.000 0.771 0.713 0.935 1.000 0.948 0.840 0.888 0.945 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 10 13 14 15 17 18 16 19 20 - overlap 0.846 0.837 0.989 0.986 1.000 0.704 0.764 0.677 0.995 0.997 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 21 23 24 26 25 27 28 30 29 - overlap 0.910 0.917 0.987 0.995 0.718 0.886 0.822 0.995 0.906 0.977 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 34 32 33 34 36 37 38 39 - overlap 0.921 0.645 0.985 0.812 0.687 0.921 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7610 (Exact = 3.7500) - - - Task times cpu: 39.5s wall: 39.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.52230000 Hartree-Fock Exchange - 1.00000000 M08-HX Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 475.5 - Time prior to 1st pass: 475.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6313.9067914679 -6.31D+03 1.26D-02 3.27D+00 478.7 - 9.74D-03 3.27D+00 - d= 0,ls=0.0,diis 2 -6313.9295943822 -2.28D-02 1.76D-03 8.76D-04 481.8 - 1.99D-03 5.79D-04 - d= 0,ls=0.0,diis 3 -6313.9299500375 -3.56D-04 6.00D-04 8.08D-05 484.9 - 4.22D-04 7.16D-05 - d= 0,ls=0.0,diis 4 -6313.9299870141 -3.70D-05 4.20D-05 1.16D-06 488.1 - 1.94D-04 1.59D-06 - d= 0,ls=0.0,diis 5 -6313.9299882970 -1.28D-06 1.56D-05 1.29D-08 491.2 - 6.67D-05 6.29D-08 - d= 0,ls=0.0,diis 6 -6313.9299883735 -7.65D-08 1.83D-06 2.02D-10 494.4 - 4.17D-06 1.55D-10 - - - Total DFT energy = -6313.929988373518 - One electron energy = -8690.545278843963 - Coulomb energy = 2541.365013816559 - Exchange-Corr. energy = -164.749723346113 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000086510 - - Total iterative time = 18.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.005501D+01 - MO Center= -1.6D-16, -1.9D-16, -5.3D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.992374 1 Sb dxx 27 -0.524098 1 Sb dzz - 25 -0.468277 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.442293D+00 - MO Center= 1.3D-16, 2.5D-16, -4.6D-16, r^2= 2.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.188774 1 Sb s 3 0.698406 1 Sb s - 2 -0.265992 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.992669D+00 - MO Center= 7.1D-17, -1.2D-16, -2.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.165097 1 Sb py 11 -0.691838 1 Sb py - 8 -0.202908 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.992669D+00 - MO Center= -3.1D-16, 1.8D-16, -4.4D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.162666 1 Sb pz 12 -0.690395 1 Sb pz - 9 -0.202484 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.992669D+00 - MO Center= -4.5D-16, 2.7D-17, -1.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.160846 1 Sb px 10 -0.689314 1 Sb px - 7 -0.202167 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.483888D+00 - MO Center= -6.8D-17, 9.0D-18, 8.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.833895 1 Sb dxz 24 -0.673428 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.483888D+00 - MO Center= 1.1D-16, 4.4D-17, -6.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.533414 1 Sb dxy 32 -1.007071 1 Sb dyz - 23 -0.563088 1 Sb dxy 26 0.369809 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.483888D+00 - MO Center= 3.0D-16, 9.4D-16, 5.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.531699 1 Sb dyz 29 1.006950 1 Sb dxy - 26 -0.562458 1 Sb dyz 23 -0.369764 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.483888D+00 - MO Center= -2.7D-16, -1.4D-16, -4.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.057854 1 Sb dyy 28 -0.540617 1 Sb dxx - 33 -0.517238 1 Sb dzz 25 -0.388457 1 Sb dyy - 22 0.198521 1 Sb dxx 27 0.189936 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.483888D+00 - MO Center= 1.3D-17, -1.6D-18, 1.4D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.924247 1 Sb dzz 28 0.911384 1 Sb dxx - 27 0.339395 1 Sb dzz 22 -0.334671 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-5.800385D-01 - MO Center= -1.7D-15, 3.1D-15, -7.0D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.633078 1 Sb s 4 0.553536 1 Sb s - 6 0.510922 1 Sb s 3 0.244491 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.631310D-01 - MO Center= 1.5D-14, -1.1D-14, 6.8D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.863092 1 Sb pz 15 -0.440652 1 Sb pz - 21 -0.272005 1 Sb pz 12 0.200163 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-2.631310D-01 - MO Center= -1.9D-15, -4.5D-15, -1.9D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.842794 1 Sb py 14 -0.430289 1 Sb py - 20 -0.265608 1 Sb py 16 0.210668 1 Sb px - 11 0.195456 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-2.631310D-01 - MO Center= 2.5D-15, 2.1D-15, -2.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.837592 1 Sb px 13 -0.427633 1 Sb px - 19 -0.263969 1 Sb px 17 -0.208411 1 Sb py - 10 0.194249 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.233156D-01 - MO Center= -1.2D-14, 8.7D-14, -1.5D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.005847 1 Sb s 5 -1.889341 1 Sb s - 34 -1.241447 1 Sb dxx 37 -1.241447 1 Sb dyy - 39 -1.241447 1 Sb dzz 28 -0.515310 1 Sb dxx - 31 -0.515310 1 Sb dyy 33 -0.515310 1 Sb dzz - 4 -0.466319 1 Sb s 3 -0.354209 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.636838D-01 - MO Center= 7.3D-14, -4.8D-14, 7.4D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.953856 1 Sb pz 18 0.860781 1 Sb pz - 19 0.738263 1 Sb px 16 0.666225 1 Sb px - 20 -0.590394 1 Sb py 17 -0.532785 1 Sb py - 15 -0.294987 1 Sb pz 13 -0.228313 1 Sb px - 14 0.182584 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.636838D-01 - MO Center= 5.3D-15, 1.4D-14, 2.3D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.051487 1 Sb py 17 0.948885 1 Sb py - 21 0.809729 1 Sb pz 18 0.730717 1 Sb pz - 14 -0.325180 1 Sb py 15 -0.250415 1 Sb pz - 19 -0.205310 1 Sb px 16 -0.185276 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.636838D-01 - MO Center= -5.3D-14, -3.5D-14, 3.1D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.102839 1 Sb px 16 0.995226 1 Sb px - 20 0.590972 1 Sb py 17 0.533306 1 Sb py - 21 -0.487787 1 Sb pz 18 -0.440190 1 Sb pz - 13 -0.341061 1 Sb px 14 -0.182762 1 Sb py - 15 0.150852 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.900694D-01 - MO Center= 7.5D-16, -2.7D-15, -2.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.524277 1 Sb dxy 38 -0.955375 1 Sb dyz - 29 -0.501608 1 Sb dxy 32 0.314394 1 Sb dyz - 23 0.168471 1 Sb dxy 36 0.158288 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 2.900694D-01 - MO Center= -7.4D-15, -5.1D-15, -1.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.227313 1 Sb dyz 36 1.154677 1 Sb dxz - 35 0.649338 1 Sb dxy 32 -0.403884 1 Sb dyz - 30 -0.379981 1 Sb dxz 29 -0.213684 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.900694D-01 - MO Center= 9.3D-16, -1.1D-14, 2.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.379450 1 Sb dxz 38 -0.917703 1 Sb dyz - 35 -0.718439 1 Sb dxy 30 -0.453949 1 Sb dxz - 32 0.301997 1 Sb dyz 29 0.236424 1 Sb dxy - 24 0.152464 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.900694D-01 - MO Center= -2.3D-14, -3.1D-16, -3.7D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.973887 1 Sb dxx 39 -0.809374 1 Sb dzz - 28 -0.320486 1 Sb dxx 33 0.266349 1 Sb dzz - 37 -0.164513 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 2.900694D-01 - MO Center= 1.0D-15, 1.3D-14, -1.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.029566 1 Sb dyy 39 -0.657256 1 Sb dzz - 34 -0.372311 1 Sb dxx 31 -0.338809 1 Sb dyy - 33 0.216289 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 8.050498D-01 - MO Center= 3.2D-16, -1.4D-15, 3.0D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.811010 1 Sb s 34 -2.616320 1 Sb dxx - 37 -2.616320 1 Sb dyy 39 -2.616320 1 Sb dzz - 28 -1.055967 1 Sb dxx 31 -1.055967 1 Sb dyy - 33 -1.055967 1 Sb dzz 5 0.760566 1 Sb s - 4 -0.529024 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.005204D+01 - MO Center= 1.9D-16, 2.5D-16, -1.9D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.895944 1 Sb dyy 22 -0.805904 1 Sb dxx - 26 0.188352 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-5.430881D+00 - MO Center= 1.6D-16, 6.1D-17, -2.5D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.188702 1 Sb s 3 0.698931 1 Sb s - 2 -0.266315 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.978599D+00 - MO Center= -3.9D-16, 6.6D-17, -2.9D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.853192 1 Sb pz 13 -0.773271 1 Sb px - 12 -0.506490 1 Sb pz 10 0.459046 1 Sb px - 14 -0.199729 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.978599D+00 - MO Center= -2.2D-16, 8.1D-17, 2.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.009742 1 Sb py 11 -0.599425 1 Sb py - 13 -0.533825 1 Sb px 10 0.316901 1 Sb px - 15 -0.247443 1 Sb pz 8 -0.175801 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.978599D+00 - MO Center= 5.3D-16, 8.9D-17, -1.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.759349 1 Sb pz 13 0.694881 1 Sb px - 14 0.553449 1 Sb py 12 -0.450781 1 Sb pz - 10 -0.412510 1 Sb px 11 -0.328550 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.464980D+00 - MO Center= 2.7D-17, 2.6D-16, 3.4D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.680024 1 Sb dyz 26 -0.616625 1 Sb dyz - 30 0.589698 1 Sb dxz 29 -0.459052 1 Sb dxy - 24 -0.216439 1 Sb dxz 23 0.168488 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.464980D+00 - MO Center= 3.2D-17, 7.9D-17, 3.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.738075 1 Sb dxz 24 -0.637932 1 Sb dxz - 32 -0.516026 1 Sb dyz 29 0.332232 1 Sb dxy - 26 0.189399 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.464980D+00 - MO Center= -1.3D-17, -1.8D-16, -6.4D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.754376 1 Sb dxy 23 -0.643915 1 Sb dxy - 32 0.538566 1 Sb dyz 26 -0.197672 1 Sb dyz - 30 -0.174825 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.464980D+00 - MO Center= -2.4D-17, 3.8D-19, -6.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.045606 1 Sb dyy 28 -0.686236 1 Sb dxx - 25 -0.383773 1 Sb dyy 33 -0.359371 1 Sb dzz - 22 0.251872 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.464980D+00 - MO Center= -1.4D-16, 4.7D-17, 2.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.999443 1 Sb dzz 28 -0.813718 1 Sb dxx - 27 -0.366829 1 Sb dzz 22 0.298662 1 Sb dxx - 31 -0.185726 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-4.325809D-01 - MO Center= -2.6D-15, -5.7D-17, -5.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.628059 1 Sb s 5 0.579492 1 Sb s - 6 0.507013 1 Sb s 3 0.246314 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-4.309087D-02 - MO Center= -4.6D-15, 4.2D-15, 1.8D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.488810 1 Sb px 17 -0.393709 1 Sb py - 19 -0.332916 1 Sb px 18 0.271317 1 Sb pz - 13 -0.268961 1 Sb px 20 0.268145 1 Sb py - 14 0.216633 1 Sb py 21 -0.184787 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-4.309087D-02 - MO Center= 7.8D-15, -2.0D-14, -9.2D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.617797 1 Sb pz 21 -0.420766 1 Sb pz - 15 -0.339935 1 Sb pz 17 0.261497 1 Sb py - 20 -0.178099 1 Sb py 12 0.155148 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-4.309087D-02 - MO Center= -2.9D-15, -1.5D-15, -2.9D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.494133 1 Sb py 16 0.459477 1 Sb px - 20 -0.336541 1 Sb py 19 -0.312938 1 Sb px - 14 -0.271890 1 Sb py 13 -0.252821 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.818272D-01 - MO Center= 1.1D-13, 5.8D-15, 6.1D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.138251 1 Sb s 5 -1.865707 1 Sb s - 34 -1.304167 1 Sb dxx 37 -1.304167 1 Sb dyy - 39 -1.304167 1 Sb dzz 28 -0.551640 1 Sb dxx - 31 -0.551640 1 Sb dyy 33 -0.551640 1 Sb dzz - 4 -0.503647 1 Sb s 3 -0.356740 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.354046D-01 - MO Center= 3.9D-15, -2.4D-14, -9.5D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.286008 1 Sb py 20 1.250976 1 Sb py - 14 -0.459232 1 Sb py 18 0.317268 1 Sb pz - 21 0.308625 1 Sb pz 11 0.200784 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.354046D-01 - MO Center= -9.6D-14, 2.1D-14, -7.2D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.044492 1 Sb px 19 1.016039 1 Sb px - 18 0.784087 1 Sb pz 21 0.762727 1 Sb pz - 13 -0.372987 1 Sb px 15 -0.279996 1 Sb pz - 17 -0.223890 1 Sb py 20 -0.217791 1 Sb py - 10 0.163076 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.354046D-01 - MO Center= -1.5D-14, -6.3D-15, 1.9D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.020015 1 Sb pz 21 0.992229 1 Sb pz - 16 -0.814563 1 Sb px 19 -0.792373 1 Sb px - 15 -0.364246 1 Sb pz 13 0.290880 1 Sb px - 17 -0.227899 1 Sb py 20 -0.221691 1 Sb py - 12 0.159255 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.795532D-01 - MO Center= 3.0D-15, -3.1D-15, 2.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.347918 1 Sb dxy 38 1.199733 1 Sb dyz - 29 -0.425083 1 Sb dxy 32 -0.378351 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 3.795532D-01 - MO Center= 3.8D-15, 3.7D-16, 3.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.780216 1 Sb dxz 30 -0.561414 1 Sb dxz - 38 0.273878 1 Sb dyz 24 0.187747 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 3.795532D-01 - MO Center= -1.2D-14, 2.3D-14, 7.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.322294 1 Sb dyz 35 -1.194695 1 Sb dxy - 32 -0.417002 1 Sb dyz 29 0.376762 1 Sb dxy - 36 -0.295079 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 3.795532D-01 - MO Center= -6.3D-17, -7.7D-16, 2.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.940857 1 Sb dyy 39 -0.860041 1 Sb dzz - 31 -0.296711 1 Sb dyy 33 0.271225 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 3.795532D-01 - MO Center= 1.2D-15, -7.1D-16, 1.9D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.039749 1 Sb dxx 39 -0.589863 1 Sb dzz - 37 -0.449886 1 Sb dyy 28 -0.327898 1 Sb dxx - 33 0.186021 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 8.787800D-01 - MO Center= -1.8D-16, 1.2D-16, 2.2D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.671818 1 Sb s 34 -2.571442 1 Sb dxx - 37 -2.571442 1 Sb dyy 39 -2.571442 1 Sb dzz - 28 -0.998741 1 Sb dxx 31 -0.998741 1 Sb dyy - 33 -0.998741 1 Sb dzz 5 0.766114 1 Sb s - 4 -0.438618 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 5 6 7 8 9 11 - overlap 1.000 1.000 0.710 0.769 0.634 1.000 0.912 0.839 0.876 0.806 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 13 14 15 17 16 18 20 19 - overlap 0.819 0.905 0.779 0.788 1.000 0.891 0.783 0.674 0.953 0.720 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 26 27 25 28 30 29 - overlap 0.766 0.985 0.985 1.000 0.923 0.856 0.863 1.000 0.918 0.890 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 34 33 33 36 35 37 38 39 - overlap 0.851 0.960 0.706 0.706 0.959 0.959 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7510 (Exact = 3.7500) - - - Task times cpu: 20.7s wall: 20.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.56790000 Hartree-Fock Exchange - 1.00000000 M08-SO Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 496.2 - Time prior to 1st pass: 496.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6313.3271879996 -6.31D+03 1.33D-02 2.11D+00 499.4 - 1.17D-02 2.10D+00 - d= 0,ls=0.0,diis 2 -6313.3499211457 -2.27D-02 3.54D-03 1.42D-03 502.5 - 1.83D-03 7.45D-04 - d= 0,ls=0.0,diis 3 -6313.3505317031 -6.11D-04 8.41D-04 1.81D-04 505.6 - 5.90D-04 1.47D-04 - d= 0,ls=0.0,diis 4 -6313.3506205420 -8.88D-05 5.04D-05 8.63D-07 508.8 - 5.51D-05 6.48D-07 - d= 0,ls=0.0,diis 5 -6313.3506209144 -3.72D-07 6.57D-06 5.06D-09 511.9 - 1.44D-05 8.69D-09 - d= 0,ls=0.0,diis 6 -6313.3506209223 -7.88D-09 1.33D-06 7.08D-11 515.0 - 3.01D-06 2.14D-10 - - - Total DFT energy = -6313.350620922283 - One electron energy = -8690.575076088804 - Coulomb energy = 2541.401271033516 - Exchange-Corr. energy = -164.176815866996 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000098270 - - Total iterative time = 18.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.001352D+01 - MO Center= 4.1D-17, 1.7D-16, -2.9D-20, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.987065 1 Sb dxx 25 -0.553165 1 Sb dyy - 27 -0.433900 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.405514D+00 - MO Center= 9.5D-17, 3.5D-17, 1.5D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.220484 1 Sb s 3 0.700594 1 Sb s - 2 -0.266510 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.961215D+00 - MO Center= 1.6D-16, 2.3D-16, 1.2D-18, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.160848 1 Sb pz 12 -0.690012 1 Sb pz - 9 -0.202389 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.961215D+00 - MO Center= 3.1D-16, 8.4D-16, -1.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.161510 1 Sb py 11 -0.690406 1 Sb py - 8 -0.202505 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.961215D+00 - MO Center= -3.5D-16, 1.5D-16, -4.2D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.165848 1 Sb px 10 -0.692984 1 Sb px - 7 -0.203261 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.477347D+00 - MO Center= -5.6D-16, -2.2D-17, 5.3D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.836080 1 Sb dxy 23 -0.675013 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.477347D+00 - MO Center= -8.5D-17, 6.4D-16, 5.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.824802 1 Sb dyz 26 -0.670867 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.477347D+00 - MO Center= 9.1D-17, 1.1D-17, 2.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.830289 1 Sb dxz 24 -0.672884 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.477347D+00 - MO Center= 7.0D-16, 3.5D-17, 6.3D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.979017 1 Sb dzz 28 -0.836557 1 Sb dxx - 27 -0.359924 1 Sb dzz 22 0.307550 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.477347D+00 - MO Center= -1.5D-16, -2.8D-16, -2.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.048077 1 Sb dyy 28 -0.650955 1 Sb dxx - 33 -0.397123 1 Sb dzz 25 -0.385313 1 Sb dyy - 22 0.239316 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-5.711635D-01 - MO Center= 7.5D-16, 1.7D-15, 7.0D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.659693 1 Sb s 4 0.578021 1 Sb s - 6 0.572629 1 Sb s 3 0.251673 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.507774D-01 - MO Center= -2.1D-15, 1.1D-14, 6.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.844287 1 Sb pz 15 -0.434269 1 Sb pz - 21 -0.289041 1 Sb pz 12 0.197650 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-2.507774D-01 - MO Center= -6.5D-14, 2.0D-14, -6.8D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.835197 1 Sb py 14 -0.429593 1 Sb py - 20 -0.285929 1 Sb py 11 0.195522 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-2.507774D-01 - MO Center= -6.7D-16, -8.2D-15, 2.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.837776 1 Sb px 13 -0.430920 1 Sb px - 19 -0.286812 1 Sb px 10 0.196126 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.070599D-01 - MO Center= -6.6D-13, 1.4D-13, -8.1D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.888893 1 Sb s 5 -1.909718 1 Sb s - 34 -1.184476 1 Sb dxx 37 -1.184476 1 Sb dyy - 39 -1.184476 1 Sb dzz 28 -0.477257 1 Sb dxx - 31 -0.477257 1 Sb dyy 33 -0.477257 1 Sb dzz - 4 -0.417894 1 Sb s 3 -0.348856 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.530104D-01 - MO Center= 5.1D-13, 1.2D-13, 8.5D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.144828 1 Sb pz 18 1.045934 1 Sb pz - 19 0.682330 1 Sb px 16 0.623388 1 Sb px - 15 -0.360890 1 Sb pz 13 -0.215094 1 Sb px - 12 0.157497 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.530104D-01 - MO Center= 8.6D-14, -2.6D-13, -3.9D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.257631 1 Sb py 17 1.148992 1 Sb py - 19 -0.443772 1 Sb px 16 -0.405437 1 Sb px - 14 -0.396449 1 Sb py 11 0.173016 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.530104D-01 - MO Center= 4.9D-14, 2.3D-14, -3.1D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.063358 1 Sb px 16 0.971502 1 Sb px - 21 -0.684060 1 Sb pz 18 -0.624968 1 Sb pz - 20 0.441100 1 Sb py 17 0.402997 1 Sb py - 13 -0.335208 1 Sb px 15 0.215640 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.941524D-01 - MO Center= 7.1D-14, -3.0D-14, 8.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.359482 1 Sb dyz 35 1.173134 1 Sb dxy - 32 -0.446574 1 Sb dyz 29 -0.385360 1 Sb dxy - 36 -0.192017 1 Sb dxz 26 0.150174 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.941524D-01 - MO Center= 1.4D-15, 5.2D-16, -1.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.359737 1 Sb dxy 38 -1.185393 1 Sb dyz - 29 -0.446657 1 Sb dxy 32 0.389387 1 Sb dyz - 23 0.150202 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.941524D-01 - MO Center= -5.0D-16, -4.3D-16, -4.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.793647 1 Sb dxz 30 -0.589192 1 Sb dxz - 24 0.198134 1 Sb dxz 35 0.190207 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.941524D-01 - MO Center= 1.9D-16, -4.8D-15, -4.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.975418 1 Sb dzz 34 -0.806686 1 Sb dxx - 33 -0.320413 1 Sb dzz 28 0.264987 1 Sb dxx - 37 -0.168732 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 2.941524D-01 - MO Center= 6.1D-16, -1.6D-14, -4.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.028898 1 Sb dyy 34 -0.660576 1 Sb dxx - 39 -0.368322 1 Sb dzz 31 -0.337981 1 Sb dyy - 28 0.216991 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.690017D-01 - MO Center= 1.2D-14, -2.3D-15, 1.5D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.901047 1 Sb s 34 -2.643309 1 Sb dxx - 37 -2.643309 1 Sb dyy 39 -2.643309 1 Sb dzz - 28 -1.076919 1 Sb dxx 31 -1.076919 1 Sb dyy - 33 -1.076919 1 Sb dzz 5 0.717907 1 Sb s - 4 -0.570076 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.001058D+01 - MO Center= 7.6D-17, -5.5D-17, 5.1D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.977999 1 Sb dzz 25 -0.627465 1 Sb dyy - 22 -0.350534 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.394510D+00 - MO Center= 2.8D-16, -4.9D-17, 2.7D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.222008 1 Sb s 3 0.701417 1 Sb s - 2 -0.266969 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.946547D+00 - MO Center= 1.1D-16, -6.8D-16, -1.0D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.958560 1 Sb pz 14 0.665933 1 Sb py - 12 -0.569660 1 Sb pz 11 -0.395756 1 Sb py - 9 -0.167088 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.946547D+00 - MO Center= 1.8D-17, -5.0D-16, -1.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.958466 1 Sb py 15 -0.666830 1 Sb pz - 11 -0.569604 1 Sb py 12 0.396288 1 Sb pz - 8 -0.167072 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.946547D+00 - MO Center= -4.1D-16, 1.9D-16, 6.1D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.166945 1 Sb px 10 -0.693500 1 Sb px - 7 -0.203412 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.455703D+00 - MO Center= -1.8D-16, -5.3D-16, 7.4D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.731537 1 Sb dxy 23 -0.636364 1 Sb dxy - 32 -0.626383 1 Sb dyz 26 0.230204 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.455703D+00 - MO Center= 2.0D-16, 1.6D-15, 4.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.726589 1 Sb dyz 26 -0.634545 1 Sb dyz - 29 0.627126 1 Sb dxy 23 -0.230477 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.455703D+00 - MO Center= 4.5D-17, -4.6D-19, -4.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.836615 1 Sb dxz 24 -0.674981 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.455703D+00 - MO Center= -1.6D-16, 1.9D-16, 9.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.038619 1 Sb dxx 31 -0.716360 1 Sb dyy - 22 -0.381707 1 Sb dxx 33 -0.322259 1 Sb dzz - 25 0.263272 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.455703D+00 - MO Center= 1.4D-16, 1.5D-16, 4.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.013316 1 Sb dzz 31 -0.785763 1 Sb dyy - 27 -0.372407 1 Sb dzz 25 0.288779 1 Sb dyy - 28 -0.227552 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.536256D-01 - MO Center= -3.6D-17, 1.0D-15, -5.9D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.641432 1 Sb s 5 0.602183 1 Sb s - 6 0.462199 1 Sb s 3 0.251587 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-4.952668D-02 - MO Center= 5.4D-16, 1.6D-15, -1.1D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.677262 1 Sb pz 21 -0.471991 1 Sb pz - 15 -0.375125 1 Sb pz 12 0.171607 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-4.952668D-02 - MO Center= 9.6D-16, 2.6D-15, 1.1D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.674560 1 Sb px 19 -0.470108 1 Sb px - 13 -0.373628 1 Sb px 10 0.170922 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-4.952668D-02 - MO Center= 1.4D-15, 6.4D-16, -4.6D-17, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.674578 1 Sb py 20 -0.470121 1 Sb py - 14 -0.373639 1 Sb py 11 0.170927 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.654295D-01 - MO Center= 4.8D-13, -8.8D-14, 3.5D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.237491 1 Sb s 5 -1.836688 1 Sb s - 34 -1.347390 1 Sb dxx 37 -1.347390 1 Sb dyy - 39 -1.347390 1 Sb dzz 28 -0.577572 1 Sb dxx - 31 -0.577572 1 Sb dyy 33 -0.577572 1 Sb dzz - 4 -0.521763 1 Sb s 3 -0.354481 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.147684D-01 - MO Center= -3.7D-13, 7.2D-14, -4.4D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.002297 1 Sb pz 21 0.970821 1 Sb pz - 16 0.856030 1 Sb px 19 0.829148 1 Sb px - 15 -0.359149 1 Sb pz 13 -0.306738 1 Sb px - 17 -0.165281 1 Sb py 20 -0.160090 1 Sb py - 12 0.157346 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.147684D-01 - MO Center= -9.8D-14, 2.1D-14, 8.7D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.978104 1 Sb px 19 0.947388 1 Sb px - 18 -0.871612 1 Sb pz 21 -0.844240 1 Sb pz - 13 -0.350480 1 Sb px 15 0.312321 1 Sb pz - 17 -0.219794 1 Sb py 20 -0.212892 1 Sb py - 10 0.153548 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.147684D-01 - MO Center= -1.8D-15, -8.1D-15, -2.5D-16, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.299645 1 Sb py 20 1.258832 1 Sb py - 14 -0.465697 1 Sb py 16 0.274280 1 Sb px - 19 0.265667 1 Sb px 11 0.204025 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.695783D-01 - MO Center= 1.1D-16, -1.0D-15, 6.8D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.793842 1 Sb dyz 32 -0.571902 1 Sb dyz - 26 0.191726 1 Sb dyz 35 0.180511 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 3.695783D-01 - MO Center= -1.3D-15, -9.5D-16, 4.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.684094 1 Sb dxy 36 -0.619148 1 Sb dxz - 29 -0.536913 1 Sb dxy 38 -0.207395 1 Sb dyz - 30 0.197393 1 Sb dxz 23 0.179997 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 3.695783D-01 - MO Center= -1.3D-15, -7.0D-16, -1.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.693255 1 Sb dxz 35 0.627513 1 Sb dxy - 30 -0.539834 1 Sb dxz 29 -0.200060 1 Sb dxy - 24 0.180976 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 3.695783D-01 - MO Center= -6.6D-16, -3.7D-16, 1.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.039054 1 Sb dzz 34 -0.596387 1 Sb dxx - 37 -0.442667 1 Sb dyy 33 -0.331265 1 Sb dzz - 28 0.190137 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 3.695783D-01 - MO Center= -1.0D-15, -4.9D-16, -1.6D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.944222 1 Sb dyy 34 -0.855472 1 Sb dxx - 31 -0.301031 1 Sb dyy 28 0.272737 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 8.404119D-01 - MO Center= -1.2D-15, -3.7D-16, -1.1D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.601717 1 Sb s 34 -2.558131 1 Sb dxx - 37 -2.558131 1 Sb dyy 39 -2.558131 1 Sb dzz - 28 -1.009390 1 Sb dxx 31 -1.009390 1 Sb dyy - 33 -1.009390 1 Sb dzz 5 0.807820 1 Sb s - 4 -0.467652 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 3 6 7 8 9 10 - overlap 1.000 1.000 0.654 0.721 0.750 1.000 0.750 0.843 0.876 0.966 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 16 17 18 19 20 - overlap 0.865 0.904 0.918 0.958 1.000 0.765 0.764 0.999 0.944 0.930 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 23 22 24 25 27 26 28 29 31 - overlap 0.989 0.766 0.768 1.000 0.980 0.982 0.983 0.998 0.952 0.841 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 32 33 34 35 36 37 38 39 - overlap 0.857 0.819 0.794 0.969 0.962 0.962 0.998 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7510 (Exact = 3.7500) - - - Task times cpu: 20.7s wall: 20.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M11-L Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 516.9 - Time prior to 1st pass: 516.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6313.7890785655 -6.31D+03 1.95D-02 1.57D+01 520.1 - 1.69D-02 1.57D+01 - d= 0,ls=0.0,diis 2 -6313.8381089167 -4.90D-02 9.38D-03 4.89D-03 523.3 - 3.09D-03 2.94D-03 - d= 0,ls=0.0,diis 3 -6313.8389261296 -8.17D-04 4.65D-03 2.81D-03 526.4 - 1.54D-03 1.36D-03 - d= 0,ls=0.0,diis 4 -6313.8409136977 -1.99D-03 4.35D-04 1.39D-05 529.6 - 7.58D-05 3.57D-06 - d= 0,ls=0.0,diis 5 -6313.8409258128 -1.21D-05 5.00D-05 2.06D-07 532.8 - 2.42D-05 5.91D-08 - d= 0,ls=0.0,diis 6 -6313.8409260136 -2.01D-07 7.67D-07 2.10D-11 535.9 - 3.75D-06 7.31D-10 - - - Total DFT energy = -6313.840926013589 - One electron energy = -8692.575578337817 - Coulomb energy = 2543.717528737135 - Exchange-Corr. energy = -164.982876412906 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000127183 - - Total iterative time = 19.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.939528D+01 - MO Center= -4.9D-16, 4.8D-17, 1.5D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.905238 1 Sb dzz 22 -0.777055 1 Sb dxx - 23 0.230890 1 Sb dxy - - Vector 15 Occ=1.000000D+00 E=-5.508296D+00 - MO Center= 3.3D-16, -6.9D-16, 2.2D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.255642 1 Sb s 3 0.691488 1 Sb s - 2 -0.253996 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.895199D+00 - MO Center= 1.1D-16, 4.0D-16, -2.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.101699 1 Sb py 11 -0.643241 1 Sb py - 15 -0.407458 1 Sb pz 12 0.237900 1 Sb pz - 8 -0.186935 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.895199D+00 - MO Center= -2.0D-16, -6.8D-17, 1.1D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.869493 1 Sb px 15 -0.762159 1 Sb pz - 10 -0.507665 1 Sb px 12 0.444996 1 Sb pz - 14 -0.220951 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.895199D+00 - MO Center= 1.1D-16, -3.0D-16, 5.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.799259 1 Sb pz 13 0.789776 1 Sb px - 12 -0.466658 1 Sb pz 10 -0.461121 1 Sb px - 14 0.350946 1 Sb py 11 -0.204904 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.344945D+00 - MO Center= -2.9D-16, -6.4D-18, -3.7D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.724664 1 Sb dxy 23 -0.637223 1 Sb dxy - 30 0.582690 1 Sb dxz 32 0.262682 1 Sb dyz - 24 -0.215290 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.344945D+00 - MO Center= -3.2D-16, 5.5D-16, -7.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.478458 1 Sb dyz 30 -1.086629 1 Sb dxz - 26 -0.546255 1 Sb dyz 24 0.401484 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.344945D+00 - MO Center= 5.5D-17, -1.1D-16, 1.1D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.366842 1 Sb dxz 32 1.064484 1 Sb dyz - 29 -0.622287 1 Sb dxy 24 -0.505016 1 Sb dxz - 26 -0.393302 1 Sb dyz 23 0.229920 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.344945D+00 - MO Center= -1.0D-16, 6.7D-16, -7.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.057327 1 Sb dyy 33 -0.612938 1 Sb dzz - 28 -0.444390 1 Sb dxx 25 -0.390657 1 Sb dyy - 27 0.226466 1 Sb dzz 22 0.164191 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.344945D+00 - MO Center= -9.1D-16, -4.1D-19, -2.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.963916 1 Sb dxx 33 -0.868460 1 Sb dzz - 22 -0.356144 1 Sb dxx 27 0.320875 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-4.487349D-01 - MO Center= 6.3D-15, -1.8D-14, 1.8D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.725334 1 Sb s 6 0.596575 1 Sb s - 4 0.358641 1 Sb s 3 0.207683 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.871265D-01 - MO Center= 1.5D-15, 8.7D-15, 3.7D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.801722 1 Sb py 14 -0.402980 1 Sb py - 20 -0.326429 1 Sb py 11 0.179026 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-1.871265D-01 - MO Center= 2.0D-15, -1.6D-15, 4.6D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.592972 1 Sb px 18 -0.540107 1 Sb pz - 13 -0.298053 1 Sb px 15 0.271481 1 Sb pz - 19 -0.241435 1 Sb px 21 0.219910 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-1.871265D-01 - MO Center= 2.4D-15, -1.4D-14, -2.0D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.599485 1 Sb pz 16 0.551926 1 Sb px - 15 -0.301327 1 Sb pz 13 -0.277422 1 Sb px - 21 -0.244087 1 Sb pz 19 -0.224722 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 5.459509D-02 - MO Center= -1.1D-13, -1.5D-13, 9.7D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.097917 1 Sb s 5 -1.899200 1 Sb s - 34 -1.279275 1 Sb dxx 37 -1.279275 1 Sb dyy - 39 -1.279275 1 Sb dzz 28 -0.502885 1 Sb dxx - 31 -0.502885 1 Sb dyy 33 -0.502885 1 Sb dzz - 4 -0.406705 1 Sb s 3 -0.336971 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 9.044995D-02 - MO Center= 7.3D-14, 9.5D-14, -1.8D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.973412 1 Sb pz 18 0.913907 1 Sb pz - 20 -0.736439 1 Sb py 17 -0.691419 1 Sb py - 19 -0.527548 1 Sb px 16 -0.495299 1 Sb px - 15 -0.309248 1 Sb pz 14 0.233963 1 Sb py - 13 0.167599 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 9.044995D-02 - MO Center= -1.2D-14, 5.2D-14, 2.0D-14, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.101257 1 Sb py 17 1.033936 1 Sb py - 21 0.709431 1 Sb pz 18 0.666063 1 Sb pz - 14 -0.349864 1 Sb py 19 -0.228300 1 Sb px - 15 -0.225383 1 Sb pz 16 -0.214344 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 9.044995D-02 - MO Center= 3.9D-14, -2.1D-15, 1.8D-14, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.199063 1 Sb px 16 1.125763 1 Sb px - 21 0.563344 1 Sb pz 18 0.528906 1 Sb pz - 13 -0.380936 1 Sb px 15 -0.178971 1 Sb pz - 10 0.162445 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.191175D-01 - MO Center= -2.9D-15, 3.9D-16, -1.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.766898 1 Sb dxz 30 -0.564588 1 Sb dxz - 35 -0.360325 1 Sb dxy 24 0.189971 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 2.191175D-01 - MO Center= 2.0D-15, 4.7D-15, 1.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.731456 1 Sb dxy 29 -0.553264 1 Sb dxy - 36 0.367872 1 Sb dxz 38 0.210977 1 Sb dyz - 23 0.186161 1 Sb dxy 37 -0.167740 1 Sb dyy - - Vector 34 Occ=0.000000D+00 E= 2.191175D-01 - MO Center= 5.9D-17, 1.6D-14, -5.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.648681 1 Sb dyz 32 -0.526814 1 Sb dyz - 37 -0.369302 1 Sb dyy 35 -0.313812 1 Sb dxy - 34 0.278833 1 Sb dxx 26 0.177261 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.191175D-01 - MO Center= -1.3D-14, 6.4D-15, 2.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 -0.860259 1 Sb dyy 34 0.798480 1 Sb dxx - 38 -0.688762 1 Sb dyz 31 0.274884 1 Sb dyy - 28 -0.255144 1 Sb dxx 32 0.220085 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 2.191175D-01 - MO Center= 1.4D-14, 3.1D-15, 4.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.032908 1 Sb dzz 34 -0.605315 1 Sb dxx - 37 -0.427593 1 Sb dyy 33 -0.330052 1 Sb dzz - 28 0.193420 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.172710D-01 - MO Center= 2.6D-16, 1.7D-15, 1.8D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.752720 1 Sb s 34 -2.617770 1 Sb dxx - 37 -2.617770 1 Sb dyy 39 -2.617770 1 Sb dzz - 28 -1.117221 1 Sb dxx 31 -1.117221 1 Sb dyy - 33 -1.117221 1 Sb dzz 5 0.850128 1 Sb s - 4 -0.667200 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.939310D+01 - MO Center= -4.3D-17, -2.1D-16, 1.1D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.972161 1 Sb dxx 25 -0.555541 1 Sb dyy - 27 -0.416620 1 Sb dzz 24 0.239434 1 Sb dxz - 26 0.193053 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-5.496414D+00 - MO Center= 3.2D-16, -4.8D-16, 3.8D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.239181 1 Sb s 3 0.689111 1 Sb s - 2 -0.253468 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.885633D+00 - MO Center= 2.6D-16, -3.2D-16, -1.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.101065 1 Sb pz 12 -0.642943 1 Sb pz - 14 0.354294 1 Sb py 13 0.214659 1 Sb px - 11 -0.206882 1 Sb py 9 -0.186849 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.885633D+00 - MO Center= -2.3D-17, 1.1D-16, 5.0D-18, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.897496 1 Sb px 14 -0.757444 1 Sb py - 10 -0.524073 1 Sb px 11 0.442293 1 Sb py - 7 -0.152303 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.885633D+00 - MO Center= 1.4D-16, -2.9D-16, -2.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.827467 1 Sb py 13 0.729637 1 Sb px - 11 -0.483181 1 Sb py 10 -0.426055 1 Sb px - 15 -0.408504 1 Sb pz 12 0.238537 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.335048D+00 - MO Center= -1.7D-16, -3.0D-17, 3.7D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.833952 1 Sb dxy 23 -0.677459 1 Sb dxy - 30 -0.185761 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.335048D+00 - MO Center= -5.7D-16, -4.3D-16, 2.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.461583 1 Sb dxz 32 1.114310 1 Sb dyz - 24 -0.539907 1 Sb dxz 26 -0.411625 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.335048D+00 - MO Center= -8.0D-16, 1.2D-15, -4.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.468968 1 Sb dyz 30 -1.107276 1 Sb dxz - 26 -0.542635 1 Sb dyz 24 0.409026 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.335048D+00 - MO Center= -2.0D-16, 1.7D-16, 8.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.063708 1 Sb dyy 28 -0.534689 1 Sb dxx - 33 -0.529019 1 Sb dzz 25 -0.392932 1 Sb dyy - 22 0.197513 1 Sb dxx 27 0.195419 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.335048D+00 - MO Center= -4.4D-17, 1.1D-17, -9.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.919481 1 Sb dxx 33 -0.923940 1 Sb dzz - 22 -0.339655 1 Sb dxx 27 0.341302 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-3.969010D-01 - MO Center= 4.4D-15, -1.7D-14, 3.4D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.657063 1 Sb s 6 0.490146 1 Sb s - 4 0.484732 1 Sb s 3 0.217418 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.380897D-01 - MO Center= 7.6D-15, 7.8D-16, 1.7D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.751975 1 Sb py 14 -0.383892 1 Sb py - 20 -0.350655 1 Sb py 18 -0.209825 1 Sb pz - 11 0.170859 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-1.380897D-01 - MO Center= -2.2D-14, 4.5D-15, 2.1D-14, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.734053 1 Sb pz 15 -0.374743 1 Sb pz - 21 -0.342298 1 Sb pz 17 0.219235 1 Sb py - 12 0.166787 1 Sb pz 16 -0.164168 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-1.380897D-01 - MO Center= 7.4D-15, -1.6D-14, 6.5D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.763244 1 Sb px 13 -0.389645 1 Sb px - 19 -0.355910 1 Sb px 18 0.176037 1 Sb pz - 10 0.173420 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.095012D-01 - MO Center= 8.9D-14, 7.8D-13, 1.2D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.956644 1 Sb s 5 -1.921659 1 Sb s - 34 -1.215431 1 Sb dxx 37 -1.215431 1 Sb dyy - 39 -1.215431 1 Sb dzz 28 -0.473967 1 Sb dxx - 31 -0.473967 1 Sb dyy 33 -0.473967 1 Sb dzz - 4 -0.388832 1 Sb s 3 -0.337494 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.366338D-01 - MO Center= -1.2D-14, -7.6D-13, 2.5D-14, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.319637 1 Sb py 17 1.267367 1 Sb py - 14 -0.433351 1 Sb py 11 0.185157 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.366338D-01 - MO Center= -1.1D-13, -1.0D-14, -7.8D-14, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.006084 1 Sb px 16 0.966234 1 Sb px - 21 0.855860 1 Sb pz 18 0.821961 1 Sb pz - 13 -0.330385 1 Sb px 15 -0.281053 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.366338D-01 - MO Center= 8.0D-14, -1.6D-14, -7.3D-14, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.004816 1 Sb pz 18 0.965016 1 Sb pz - 19 -0.855554 1 Sb px 16 -0.821666 1 Sb px - 15 -0.329968 1 Sb pz 13 0.280953 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.472073D-01 - MO Center= -8.5D-15, 1.9D-16, -2.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 -0.877855 1 Sb dyy 34 0.819216 1 Sb dxx - 36 0.542233 1 Sb dxz 35 -0.278421 1 Sb dxy - 31 0.276040 1 Sb dyy 28 -0.257601 1 Sb dxx - 30 -0.170504 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 2.472073D-01 - MO Center= -7.2D-15, 1.1D-14, -2.5D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.608187 1 Sb dxy 29 -0.505692 1 Sb dxy - 38 -0.503734 1 Sb dyz 36 -0.486960 1 Sb dxz - 34 0.222382 1 Sb dxx 37 -0.207861 1 Sb dyy - 23 0.169882 1 Sb dxy 32 0.158398 1 Sb dyz - 30 0.153124 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.472073D-01 - MO Center= -5.7D-16, -4.1D-16, 1.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.212072 1 Sb dxz 38 1.048274 1 Sb dyz - 35 0.764450 1 Sb dxy 30 -0.381134 1 Sb dxz - 32 -0.329628 1 Sb dyz 29 -0.240380 1 Sb dxy - 37 0.190939 1 Sb dyy - - Vector 35 Occ=0.000000D+00 E= 2.472073D-01 - MO Center= -1.1D-14, 9.5D-15, -3.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.937656 1 Sb dzz 38 0.678526 1 Sb dyz - 37 -0.485256 1 Sb dyy 34 -0.452400 1 Sb dxx - 36 -0.389129 1 Sb dxz 33 -0.294844 1 Sb dzz - 32 -0.213362 1 Sb dyz 31 0.152588 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 2.472073D-01 - MO Center= -1.7D-14, 2.2D-14, -2.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.203693 1 Sb dyz 36 -1.054134 1 Sb dxz - 39 -0.438374 1 Sb dzz 34 0.395233 1 Sb dxx - 32 -0.378500 1 Sb dyz 30 0.331471 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 7.019821D-01 - MO Center= -1.4D-15, -7.4D-15, -2.7D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.897393 1 Sb s 34 -2.658553 1 Sb dxx - 37 -2.658553 1 Sb dyy 39 -2.658553 1 Sb dzz - 28 -1.158794 1 Sb dxx 31 -1.158794 1 Sb dyy - 33 -1.158794 1 Sb dzz 5 0.837457 1 Sb s - 4 -0.720893 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 8 9 10 - overlap 1.000 1.000 0.875 0.754 0.767 1.000 0.995 0.747 0.744 0.781 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 14 14 15 18 17 16 19 21 - overlap 0.855 0.684 0.681 0.716 1.000 0.738 0.647 0.848 0.898 0.991 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 25 26 27 28 31 29 - overlap 0.911 0.993 0.994 1.000 0.991 0.823 0.824 1.000 0.790 0.803 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 36 33 36 32 35 37 38 39 - overlap 0.960 0.599 0.797 0.635 0.862 0.860 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7504 (Exact = 3.7500) - - - Task times cpu: 20.9s wall: 20.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 536.6 - Time prior to 1st pass: 536.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12774753 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6311.5275578413 -6.31D+03 9.99D-03 1.81D+00 539.2 - 7.52D-03 1.81D+00 - d= 0,ls=0.0,diis 2 -6311.5463204740 -1.88D-02 1.19D-03 5.79D-04 541.8 - 7.67D-04 3.28D-04 - d= 0,ls=0.0,diis 3 -6311.5465176984 -1.97D-04 3.50D-04 1.28D-05 544.3 - 2.48D-04 1.09D-05 - d= 0,ls=0.0,diis 4 -6311.5465276289 -9.93D-06 7.09D-05 1.14D-06 546.9 - 4.91D-05 2.86D-07 - d= 0,ls=0.0,diis 5 -6311.5465281473 -5.18D-07 2.23D-05 2.78D-08 549.5 - 1.35D-05 6.00D-09 - d= 0,ls=0.0,diis 6 -6311.5465281757 -2.84D-08 2.19D-06 2.08D-10 552.0 - 2.42D-06 2.24D-10 - - - Total DFT energy = -6311.546528175671 - One electron energy = -8690.020952843244 - Coulomb energy = 2540.831845845049 - Exchange-Corr. energy = -162.357421177476 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000095111 - - Total iterative time = 15.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.985453D+01 - MO Center= 2.2D-17, 6.2D-17, -4.8D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 -0.890123 1 Sb dzz 25 0.826184 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.374313D+00 - MO Center= 1.5D-16, 1.9D-16, 1.8D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.180552 1 Sb s 3 0.699520 1 Sb s - 2 -0.264697 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.943544D+00 - MO Center= 1.6D-16, -2.0D-16, 3.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.109711 1 Sb px 10 -0.658012 1 Sb px - 14 -0.339194 1 Sb py 11 0.201128 1 Sb py - 7 -0.192965 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.943544D+00 - MO Center= 8.1D-17, -1.7D-16, -1.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.021460 1 Sb py 11 -0.605683 1 Sb py - 15 0.433737 1 Sb pz 13 0.365387 1 Sb px - 12 -0.257188 1 Sb pz 10 -0.216659 1 Sb px - 8 -0.177619 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.943544D+00 - MO Center= -3.6D-16, -1.1D-16, 4.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.076282 1 Sb pz 12 -0.638190 1 Sb pz - 14 -0.454514 1 Sb py 11 0.269507 1 Sb py - 9 -0.187152 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.489768D+00 - MO Center= 3.6D-16, -3.9D-18, -3.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.835656 1 Sb dxz 24 -0.673129 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.489768D+00 - MO Center= -4.7D-17, 1.6D-16, 9.4D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.701808 1 Sb dxy 32 -0.689480 1 Sb dyz - 23 -0.624047 1 Sb dxy 26 0.252830 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.489768D+00 - MO Center= 7.3D-17, 4.9D-17, 2.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.696673 1 Sb dyz 29 0.685972 1 Sb dxy - 26 -0.622164 1 Sb dyz 23 -0.251543 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.489768D+00 - MO Center= 3.8D-18, 1.0D-16, -1.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.989865 1 Sb dyy 33 -0.820359 1 Sb dzz - 25 -0.362980 1 Sb dyy 27 0.300823 1 Sb dzz - 28 -0.169506 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.489768D+00 - MO Center= 1.8D-16, -3.7D-17, -2.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.045377 1 Sb dxx 33 -0.666360 1 Sb dzz - 22 -0.383336 1 Sb dxx 31 -0.379017 1 Sb dyy - 27 0.244352 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-6.072512D-01 - MO Center= -4.9D-16, 1.3D-15, 4.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.606000 1 Sb s 6 0.558681 1 Sb s - 4 0.506293 1 Sb s 3 0.232830 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.947838D-01 - MO Center= -8.6D-15, -5.4D-17, -1.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.847970 1 Sb px 13 -0.432978 1 Sb px - 19 -0.284171 1 Sb px 10 0.196356 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-2.947838D-01 - MO Center= 1.3D-15, -1.7D-15, -1.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.841974 1 Sb py 14 -0.429916 1 Sb py - 20 -0.282161 1 Sb py 11 0.194968 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-2.947838D-01 - MO Center= 1.3D-16, -4.3D-15, 3.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.848987 1 Sb pz 15 -0.433497 1 Sb pz - 21 -0.284511 1 Sb pz 12 0.196591 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.639950D-01 - MO Center= -2.5D-13, 3.6D-15, 2.1D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.070598 1 Sb s 5 -1.909183 1 Sb s - 34 -1.273130 1 Sb dxx 37 -1.273130 1 Sb dyy - 39 -1.273130 1 Sb dzz 28 -0.508053 1 Sb dxx - 31 -0.508053 1 Sb dyy 33 -0.508053 1 Sb dzz - 4 -0.442531 1 Sb s 3 -0.355059 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.049127D-01 - MO Center= -2.0D-15, 5.2D-17, 2.4D-16, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.293133 1 Sb py 17 1.177638 1 Sb py - 14 -0.403601 1 Sb py 21 0.266678 1 Sb pz - 18 0.242860 1 Sb pz 19 0.229492 1 Sb px - 16 0.208995 1 Sb px 11 0.175452 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.049127D-01 - MO Center= -1.4D-14, -2.9D-15, 1.8D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.988291 1 Sb pz 18 0.900023 1 Sb pz - 19 0.833957 1 Sb px 16 0.759472 1 Sb px - 20 -0.351813 1 Sb py 17 -0.320391 1 Sb py - 15 -0.308457 1 Sb pz 13 -0.260287 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.049127D-01 - MO Center= 2.7D-13, -3.1D-16, -2.1D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.023634 1 Sb px 16 0.932209 1 Sb px - 21 -0.864950 1 Sb pz 18 -0.787698 1 Sb pz - 13 -0.319488 1 Sb px 15 0.269961 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.287384D-01 - MO Center= 1.8D-14, 1.9D-15, -2.5D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.005575 1 Sb dxx 39 -0.741479 1 Sb dzz - 28 -0.329501 1 Sb dxx 37 -0.264095 1 Sb dyy - 33 0.242964 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 3.287384D-01 - MO Center= -5.9D-16, -9.5D-16, 3.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.008662 1 Sb dyy 39 -0.733044 1 Sb dzz - 31 -0.330513 1 Sb dyy 34 -0.275618 1 Sb dxx - 33 0.240200 1 Sb dzz - - Vector 34 Occ=0.000000D+00 E= 3.287384D-01 - MO Center= 5.1D-16, -4.7D-16, 1.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.472800 1 Sb dyz 35 0.892153 1 Sb dxy - 36 0.544390 1 Sb dxz 32 -0.482599 1 Sb dyz - 29 -0.292336 1 Sb dxy 30 -0.178383 1 Sb dxz - 26 0.161854 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.287384D-01 - MO Center= 3.6D-17, 5.3D-17, 2.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.629639 1 Sb dxz 38 -0.742895 1 Sb dyz - 30 -0.533991 1 Sb dxz 32 0.243427 1 Sb dyz - 35 0.231997 1 Sb dxy 24 0.179090 1 Sb dxz - - Vector 36 Occ=0.000000D+00 E= 3.287384D-01 - MO Center= -2.4D-16, 3.2D-15, -5.6D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.552957 1 Sb dxy 38 -0.735123 1 Sb dyz - 36 -0.556197 1 Sb dxz 29 -0.508864 1 Sb dxy - 32 0.240881 1 Sb dyz 30 0.182251 1 Sb dxz - 23 0.170663 1 Sb dxy - - Vector 37 Occ=0.000000D+00 E= 8.473854D-01 - MO Center= -8.1D-15, -2.1D-16, 7.0D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.750147 1 Sb s 34 -2.603612 1 Sb dxx - 37 -2.603612 1 Sb dyy 39 -2.603612 1 Sb dzz - 28 -1.066470 1 Sb dxx 31 -1.066470 1 Sb dyy - 33 -1.066470 1 Sb dzz 5 0.812434 1 Sb s - 4 -0.549961 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.985239D+01 - MO Center= 1.7D-16, 4.7D-18, -3.3D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 -0.866431 1 Sb dzz 22 0.837147 1 Sb dxx - 26 0.224784 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-5.363437D+00 - MO Center= 1.5D-16, 2.6D-17, -1.6D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.191477 1 Sb s 3 0.700336 1 Sb s - 2 -0.264932 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.930235D+00 - MO Center= 1.7D-16, 2.0D-16, -5.7D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.970156 1 Sb px 15 -0.641723 1 Sb pz - 10 -0.575352 1 Sb px 12 0.380574 1 Sb pz - 7 -0.168733 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.930235D+00 - MO Center= 1.7D-16, 2.6D-16, -2.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.965210 1 Sb pz 13 0.649311 1 Sb px - 12 -0.572418 1 Sb pz 10 -0.385074 1 Sb px - 9 -0.167873 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.930235D+00 - MO Center= 1.0D-16, 2.1D-16, -1.9D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.158701 1 Sb py 11 -0.687168 1 Sb py - 8 -0.201526 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.476694D+00 - MO Center= 4.4D-16, 5.2D-17, 1.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.822859 1 Sb dxz 24 -0.668256 1 Sb dxz - 29 0.213347 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.476694D+00 - MO Center= -4.6D-16, -1.2D-15, -1.8D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.740011 1 Sb dyz 26 -0.637884 1 Sb dyz - 29 0.565699 1 Sb dxy 23 -0.207384 1 Sb dxy - 30 -0.198740 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.476694D+00 - MO Center= 4.8D-16, -1.4D-16, -1.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.738190 1 Sb dxy 23 -0.637217 1 Sb dxy - 32 -0.583588 1 Sb dyz 26 0.213942 1 Sb dyz - 30 -0.158862 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.476694D+00 - MO Center= -4.1D-19, 1.2D-16, -1.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.956641 1 Sb dzz 31 0.878676 1 Sb dyy - 27 0.350703 1 Sb dzz 25 -0.322121 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.476694D+00 - MO Center= -4.1D-16, -4.5D-17, 6.8D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.059774 1 Sb dxx 31 -0.597316 1 Sb dyy - 33 -0.462458 1 Sb dzz 22 -0.388511 1 Sb dxx - 25 0.218975 1 Sb dyy 27 0.169536 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-5.001309D-01 - MO Center= -4.8D-17, 8.9D-18, -3.4D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.684914 1 Sb s 4 0.560657 1 Sb s - 6 0.468310 1 Sb s 3 0.252044 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-8.467078D-03 - MO Center= 4.2D-14, 3.7D-15, -3.5D-14, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.605475 1 Sb py 20 -0.400097 1 Sb py - 14 -0.332988 1 Sb py 18 0.270948 1 Sb pz - 16 0.197989 1 Sb px 21 -0.179042 1 Sb pz - 11 0.151996 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-8.467078D-03 - MO Center= 1.0D-15, 1.1D-16, 4.6D-14, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.635611 1 Sb pz 21 -0.420011 1 Sb pz - 15 -0.349562 1 Sb pz 17 -0.271279 1 Sb py - 20 0.179261 1 Sb py 12 0.159562 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-8.467078D-03 - MO Center= 3.8D-14, -2.8D-15, 5.5D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.662113 1 Sb px 19 -0.437523 1 Sb px - 13 -0.364137 1 Sb px 17 -0.197534 1 Sb py - 10 0.166215 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 2.016693D-01 - MO Center= 4.0D-13, 9.8D-14, 7.9D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.256825 1 Sb s 5 -1.841303 1 Sb s - 34 -1.350311 1 Sb dxx 37 -1.350311 1 Sb dyy - 39 -1.350311 1 Sb dzz 28 -0.557971 1 Sb dxx - 31 -0.557971 1 Sb dyy 33 -0.557971 1 Sb dzz - 4 -0.472050 1 Sb s 3 -0.346917 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.409020D-01 - MO Center= 5.3D-15, -2.3D-14, 3.6D-16, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.299882 1 Sb py 20 1.271604 1 Sb py - 14 -0.464495 1 Sb py 16 -0.232633 1 Sb px - 19 -0.227572 1 Sb px 11 0.203088 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.409020D-01 - MO Center= -2.2D-15, -5.0D-16, 1.7D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.288835 1 Sb pz 21 1.260798 1 Sb pz - 15 -0.460547 1 Sb pz 16 -0.286589 1 Sb px - 19 -0.280355 1 Sb px 12 0.201362 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 2.409020D-01 - MO Center= -4.0D-13, -7.3D-14, -9.1D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.268055 1 Sb px 19 1.240469 1 Sb px - 13 -0.453122 1 Sb px 18 0.287601 1 Sb pz - 21 0.281344 1 Sb pz 17 0.231382 1 Sb py - 20 0.226348 1 Sb py 10 0.198115 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 4.174194D-01 - MO Center= -6.2D-14, 1.2D-14, -1.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.950547 1 Sb dxx 39 -0.846654 1 Sb dzz - 28 -0.305080 1 Sb dxx 33 0.271735 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 4.174194D-01 - MO Center= 3.0D-15, -2.0D-15, -2.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.037615 1 Sb dyy 39 -0.608782 1 Sb dzz - 34 -0.428833 1 Sb dxx 31 -0.333025 1 Sb dyy - 33 0.195390 1 Sb dzz - - Vector 34 Occ=0.000000D+00 E= 4.174194D-01 - MO Center= -4.4D-15, -5.5D-15, -4.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.328130 1 Sb dxy 38 1.222847 1 Sb dyz - 29 -0.426266 1 Sb dxy 32 -0.392475 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 4.174194D-01 - MO Center= -5.0D-15, -7.5D-16, 4.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 -1.328537 1 Sb dyz 35 1.218639 1 Sb dxy - 32 0.426397 1 Sb dyz 29 -0.391125 1 Sb dxy - - Vector 36 Occ=0.000000D+00 E= 4.174194D-01 - MO Center= 3.0D-15, -2.4D-17, 1.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.801960 1 Sb dxz 30 -0.578343 1 Sb dxz - 24 0.193526 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 8.948074D-01 - MO Center= -1.4D-14, -3.6D-15, -3.5D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.594457 1 Sb s 34 -2.565596 1 Sb dxx - 37 -2.565596 1 Sb dyy 39 -2.565596 1 Sb dzz - 28 -1.044507 1 Sb dxx 31 -1.044507 1 Sb dyy - 33 -1.044507 1 Sb dzz 5 0.839066 1 Sb s - 4 -0.538534 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 8 7 9 12 - overlap 1.000 1.000 0.912 0.913 0.958 1.000 0.908 0.815 0.807 0.610 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 14 13 15 16 18 17 19 21 - overlap 0.772 0.731 0.802 0.813 1.000 0.879 0.830 0.724 0.994 0.996 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 27 25 26 28 29 31 - overlap 0.991 0.972 0.971 0.999 0.979 0.939 0.950 0.999 0.909 0.706 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 32 33 34 36 35 37 38 39 - overlap 0.789 0.988 0.988 0.925 0.882 0.861 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7528 (Exact = 3.7500) - - - Task times cpu: 16.1s wall: 16.1s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - int_init: cando_txs set to always be F - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.30 - Short-Range HF : F - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 WPBE Exchange (E Weintraub, TM Henderson, GE Scuseria, J.Chem.Theory.Comput. 5, 754 (2009) doi:10.1021/ct800530u) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.30 - Short-Range HF : F - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 552.7 - Time prior to 1st pass: 552.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12774753 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6312.0093258350 -6.31D+03 1.08D-02 8.50D-01 555.3 - 7.10D-03 8.51D-01 - d= 0,ls=0.0,diis 2 -6312.0268016909 -1.75D-02 1.75D-03 1.09D-03 557.8 - 1.44D-03 3.31D-04 - d= 0,ls=0.0,diis 3 -6312.0272660858 -4.64D-04 5.97D-04 3.74D-05 560.4 - 5.53D-04 2.87D-05 - d= 0,ls=0.0,diis 4 -6312.0273012490 -3.52D-05 1.50D-04 3.78D-06 563.0 - 2.48D-04 2.30D-06 - d= 0,ls=0.0,diis 5 -6312.0273049226 -3.67D-06 4.09D-05 6.91D-08 565.6 - 8.98D-05 1.41D-07 - d= 0,ls=0.0,diis 6 -6312.0273051674 -2.45D-07 5.28D-06 1.26D-09 568.1 - 1.36D-05 3.20D-09 - d= 0,ls=0.0,diis 7 -6312.0273051719 -4.51D-09 8.70D-07 3.71D-11 570.7 - 7.47D-07 8.85D-12 - - - Total DFT energy = -6312.027305171870 - One electron energy = -8691.034718026433 - Coulomb energy = 2541.890188134742 - Exchange-Corr. energy = -162.882775280179 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000078942 - - Total iterative time = 18.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.938409D+01 - MO Center= 3.2D-17, -3.9D-17, 7.6D-18, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.398067 1 Sb dyz 24 -0.830880 1 Sb dxz - 23 0.557604 1 Sb dxy - - Vector 15 Occ=1.000000D+00 E=-5.199156D+00 - MO Center= 6.5D-18, -8.9D-17, -3.1D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.193148 1 Sb s 3 0.695657 1 Sb s - 2 -0.265401 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.790275D+00 - MO Center= 1.1D-16, -2.2D-19, 6.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.154555 1 Sb pz 12 -0.685127 1 Sb pz - 9 -0.200827 1 Sb pz 14 0.183992 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.790275D+00 - MO Center= 5.0D-17, 3.2D-16, 2.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.167272 1 Sb px 10 -0.692673 1 Sb px - 7 -0.203039 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.790275D+00 - MO Center= -8.5D-16, -4.6D-16, 9.8D-18, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.153436 1 Sb py 11 -0.684462 1 Sb py - 8 -0.200632 1 Sb py 15 -0.182000 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.417888D+00 - MO Center= -1.7D-17, 3.2D-16, -9.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.937245 1 Sb dzz 31 0.896430 1 Sb dyy - 27 0.346226 1 Sb dzz 25 -0.331148 1 Sb dyy - - Vector 20 Occ=1.000000D+00 E=-1.417888D+00 - MO Center= -6.4D-17, 2.8D-17, -1.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.058673 1 Sb dxx 31 -0.564684 1 Sb dyy - 33 -0.493989 1 Sb dzz 22 -0.391082 1 Sb dxx - 25 0.208599 1 Sb dyy 27 0.182483 1 Sb dzz - - Vector 21 Occ=1.000000D+00 E=-1.417888D+00 - MO Center= 2.0D-17, -1.5D-16, 3.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.831135 1 Sb dyz 26 -0.676435 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.417888D+00 - MO Center= 9.0D-16, 3.3D-16, -3.6D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.828189 1 Sb dxy 23 -0.675347 1 Sb dxy - - Vector 23 Occ=1.000000D+00 E=-1.417888D+00 - MO Center= 1.4D-16, 1.9D-17, -2.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.831338 1 Sb dxz 24 -0.676511 1 Sb dxz - - Vector 24 Occ=1.000000D+00 E=-5.965373D-01 - MO Center= 3.3D-16, -4.6D-16, 2.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.606634 1 Sb s 6 0.528999 1 Sb s - 4 0.495885 1 Sb s 3 0.226649 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.977092D-01 - MO Center= -1.1D-14, 7.9D-15, 5.0D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.631474 1 Sb px 18 -0.567384 1 Sb pz - 13 -0.318248 1 Sb px 15 0.285949 1 Sb pz - 17 -0.230979 1 Sb py 19 -0.187712 1 Sb px - 21 0.168661 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-2.977092D-01 - MO Center= -3.0D-15, 6.4D-16, -1.7D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.662928 1 Sb pz 16 0.575884 1 Sb px - 15 -0.334101 1 Sb pz 13 -0.290233 1 Sb px - 21 -0.197062 1 Sb pz 19 -0.171188 1 Sb px - 12 0.151369 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-2.977092D-01 - MO Center= 1.2D-16, 4.3D-15, -2.3D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.847210 1 Sb py 14 -0.426975 1 Sb py - 20 -0.251842 1 Sb py 16 0.208887 1 Sb px - 11 0.193447 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.754869D-01 - MO Center= -1.4D-13, -1.1D-13, -6.3D-15, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.069885 1 Sb s 5 -1.902118 1 Sb s - 34 -1.273649 1 Sb dxx 37 -1.273649 1 Sb dyy - 39 -1.273649 1 Sb dzz 28 -0.516349 1 Sb dxx - 31 -0.516349 1 Sb dyy 33 -0.516349 1 Sb dzz - 4 -0.457060 1 Sb s 3 -0.353575 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.086928D-01 - MO Center= 2.4D-14, 8.1D-15, 1.2D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.276983 1 Sb pz 18 1.142721 1 Sb pz - 19 0.394621 1 Sb px 15 -0.387636 1 Sb pz - 16 0.353130 1 Sb px 12 0.168316 1 Sb pz - 20 0.153595 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.086928D-01 - MO Center= -7.3D-15, 1.6D-14, -1.5D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.130213 1 Sb py 17 1.011381 1 Sb py - 19 -0.724492 1 Sb px 16 -0.648318 1 Sb px - 14 -0.343083 1 Sb py 13 0.219924 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.086928D-01 - MO Center= 1.7D-13, 1.1D-13, -3.6D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.062727 1 Sb px 16 0.950992 1 Sb px - 20 0.713464 1 Sb py 17 0.638450 1 Sb py - 21 -0.414225 1 Sb pz 18 -0.370673 1 Sb pz - 13 -0.322598 1 Sb px 14 -0.216577 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.195635D-01 - MO Center= -3.6D-14, -1.7D-14, 1.9D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.024845 1 Sb dzz 34 -0.678299 1 Sb dxx - 37 -0.346546 1 Sb dyy 33 -0.338638 1 Sb dzz - 28 0.224130 1 Sb dxx - - Vector 33 Occ=0.000000D+00 E= 3.195635D-01 - MO Center= 5.7D-15, 3.3D-15, -7.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.983310 1 Sb dyy 34 -0.791773 1 Sb dxx - 31 -0.324914 1 Sb dyy 28 0.261625 1 Sb dxx - 39 -0.191538 1 Sb dzz - - Vector 34 Occ=0.000000D+00 E= 3.195635D-01 - MO Center= -1.2D-14, -2.7D-14, 1.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.805516 1 Sb dxy 29 -0.596595 1 Sb dxy - 23 0.201517 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.195635D-01 - MO Center= 1.4D-15, 4.6D-16, 6.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.716331 1 Sb dxz 30 -0.567125 1 Sb dxz - 38 0.561399 1 Sb dyz 24 0.191563 1 Sb dxz - 32 -0.185503 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 3.195635D-01 - MO Center= -2.6D-16, 1.2D-15, 1.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.716030 1 Sb dyz 32 -0.567026 1 Sb dyz - 36 -0.561380 1 Sb dxz 26 0.191529 1 Sb dyz - 30 0.185496 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 8.379597D-01 - MO Center= 8.1D-16, 1.9D-15, -2.4D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.741867 1 Sb s 34 -2.594722 1 Sb dxx - 37 -2.594722 1 Sb dyy 39 -2.594722 1 Sb dzz - 28 -1.038623 1 Sb dxx 31 -1.038623 1 Sb dyy - 33 -1.038623 1 Sb dzz 5 0.789982 1 Sb s - 4 -0.500049 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.938198D+01 - MO Center= 1.0D-16, 2.8D-16, 3.5D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.951375 1 Sb dxx 25 -0.720966 1 Sb dyy - 27 -0.230408 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.194230D+00 - MO Center= -9.8D-17, 7.7D-17, 2.9D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.186777 1 Sb s 3 0.695204 1 Sb s - 2 -0.265424 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.784923D+00 - MO Center= 1.6D-17, -4.5D-16, -2.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.994186 1 Sb pz 12 -0.589813 1 Sb pz - 14 0.491298 1 Sb py 13 -0.374486 1 Sb px - 11 -0.291468 1 Sb py 10 0.222169 1 Sb px - 9 -0.172877 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.784923D+00 - MO Center= 1.0D-15, 1.3D-16, 5.3D-18, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.087167 1 Sb px 10 -0.644975 1 Sb px - 14 0.369630 1 Sb py 15 0.226850 1 Sb pz - 11 -0.219287 1 Sb py 7 -0.189046 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.784923D+00 - MO Center= 4.9D-16, -2.3D-16, -8.1D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.996002 1 Sb py 11 -0.590890 1 Sb py - 15 -0.574589 1 Sb pz 12 0.340882 1 Sb pz - 13 -0.218739 1 Sb px 8 -0.173193 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.406098D+00 - MO Center= -4.3D-16, 8.5D-18, 2.6D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.058402 1 Sb dxx 33 -0.623231 1 Sb dzz - 31 -0.435171 1 Sb dyy 22 -0.390795 1 Sb dxx - 27 0.230116 1 Sb dzz 25 0.160679 1 Sb dyy - - Vector 20 Occ=1.000000D+00 E=-1.406098D+00 - MO Center= 8.8D-17, 1.8D-15, -3.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.970891 1 Sb dyy 33 -0.862315 1 Sb dzz - 25 -0.358483 1 Sb dyy 27 0.318394 1 Sb dzz - - Vector 21 Occ=1.000000D+00 E=-1.406098D+00 - MO Center= -2.7D-16, 1.2D-16, -2.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.409905 1 Sb dxy 32 1.186086 1 Sb dyz - 23 -0.520581 1 Sb dxy 26 -0.437940 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.406098D+00 - MO Center= -7.0D-16, 4.2D-16, 8.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.408499 1 Sb dyz 29 -1.186596 1 Sb dxy - 26 -0.520062 1 Sb dyz 23 0.438128 1 Sb dxy - - Vector 23 Occ=1.000000D+00 E=-1.406098D+00 - MO Center= 2.4D-16, -1.1D-17, -1.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.841331 1 Sb dxz 24 -0.679877 1 Sb dxz - - Vector 24 Occ=1.000000D+00 E=-4.626134D-01 - MO Center= 4.3D-15, -1.5D-15, 4.2D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.635268 1 Sb s 4 0.581023 1 Sb s - 6 0.560902 1 Sb s 3 0.242360 1 Sb s - - Vector 25 Occ=0.000000D+00 E= 8.907636D-03 - MO Center= 6.2D-15, -4.5D-17, 5.9D-15, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.576266 1 Sb pz 21 -0.459249 1 Sb pz - 15 -0.322712 1 Sb pz 16 -0.264243 1 Sb px - 19 0.210586 1 Sb px - - Vector 26 Occ=0.000000D+00 E= 8.907636D-03 - MO Center= -5.0D-15, -3.0D-15, 1.7D-16, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.574257 1 Sb px 19 -0.457648 1 Sb px - 13 -0.321587 1 Sb px 18 0.245403 1 Sb pz - 21 -0.195572 1 Sb pz - - Vector 27 Occ=0.000000D+00 E= 8.907636D-03 - MO Center= -2.4D-15, -6.2D-15, -4.7D-15, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.619701 1 Sb py 20 -0.493865 1 Sb py - 14 -0.347036 1 Sb py 11 0.158430 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 2.083836D-01 - MO Center= -1.7D-13, 1.7D-13, -2.6D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.259394 1 Sb s 5 -1.841437 1 Sb s - 34 -1.356702 1 Sb dxx 37 -1.356702 1 Sb dyy - 39 -1.356702 1 Sb dzz 28 -0.572762 1 Sb dxx - 31 -0.572762 1 Sb dyy 33 -0.572762 1 Sb dzz - 4 -0.505746 1 Sb s 3 -0.350804 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.496004D-01 - MO Center= 3.7D-14, -1.4D-14, 2.8D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.334133 1 Sb pz 21 1.259982 1 Sb pz - 15 -0.478271 1 Sb pz 12 0.209023 1 Sb pz - 16 0.175248 1 Sb px 19 0.165507 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.496004D-01 - MO Center= -2.8D-14, -4.2D-14, 1.1D-15, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.116292 1 Sb py 20 1.054249 1 Sb py - 16 0.753552 1 Sb px 19 0.711670 1 Sb px - 14 -0.400178 1 Sb py 13 -0.270140 1 Sb px - 11 0.174893 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.496004D-01 - MO Center= 1.6D-13, -1.1D-13, -2.7D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.103182 1 Sb px 19 1.041867 1 Sb px - 17 -0.751342 1 Sb py 20 -0.709582 1 Sb py - 13 -0.395478 1 Sb px 14 0.269347 1 Sb py - 18 -0.184493 1 Sb pz 21 -0.174239 1 Sb pz - 10 0.172839 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 4.300954D-01 - MO Center= -3.8D-15, 3.7D-15, -7.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.034788 1 Sb dzz 34 -0.629580 1 Sb dxx - 37 -0.405208 1 Sb dyy 33 -0.327796 1 Sb dzz - 28 0.199436 1 Sb dxx - - Vector 33 Occ=0.000000D+00 E= 4.300954D-01 - MO Center= 1.2D-15, 9.8D-15, -6.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.960924 1 Sb dyy 34 -0.831382 1 Sb dxx - 31 -0.304397 1 Sb dyy 28 0.263362 1 Sb dxx - - Vector 34 Occ=0.000000D+00 E= 4.300954D-01 - MO Center= 1.7D-15, -5.0D-16, -5.3D-18, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.791339 1 Sb dxy 29 -0.567453 1 Sb dxy - 36 -0.222959 1 Sb dxz 23 0.190869 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 4.300954D-01 - MO Center= 8.5D-16, -2.1D-15, 2.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.662289 1 Sb dyz 36 -0.706178 1 Sb dxz - 32 -0.526573 1 Sb dyz 30 0.223700 1 Sb dxz - 26 0.177118 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 4.300954D-01 - MO Center= -5.7D-15, -2.7D-15, -3.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.647515 1 Sb dxz 38 0.703847 1 Sb dyz - 30 -0.521893 1 Sb dxz 35 0.230212 1 Sb dxy - 32 -0.222962 1 Sb dyz 24 0.175544 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 8.932124D-01 - MO Center= 4.4D-15, -4.7D-15, 5.5D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.573552 1 Sb s 34 -2.554520 1 Sb dxx - 37 -2.554520 1 Sb dyy 39 -2.554520 1 Sb dzz - 28 -1.016226 1 Sb dxx 31 -1.016226 1 Sb dyy - 33 -1.016226 1 Sb dzz 5 0.816262 1 Sb s - 4 -0.492258 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 3 6 7 8 9 14 - overlap 1.000 1.000 0.628 0.736 0.763 1.000 0.739 0.826 0.593 1.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 13 10 12 11 15 16 17 18 20 19 - overlap 1.000 0.911 0.980 0.913 1.000 0.913 0.918 0.905 0.990 0.990 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 21 23 24 25 26 27 28 29 31 - overlap 0.722 0.724 0.996 0.999 0.895 0.850 0.909 0.999 0.955 0.902 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 32 33 34 36 35 37 38 39 - overlap 0.875 0.998 0.998 0.992 0.988 0.996 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7527 (Exact = 3.7500) - - - Task times cpu: 18.7s wall: 18.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 VS98 Exchange (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 572.6 - Time prior to 1st pass: 572.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.0363779382 -6.32D+03 1.93D-02 2.08D+00 575.7 - 1.40D-02 2.09D+00 - d= 0,ls=0.0,diis 2 -6315.0610504463 -2.47D-02 6.93D-03 4.53D-03 578.8 - 8.19D-03 2.56D-03 - d= 0,ls=0.0,diis 3 -6315.0629425366 -1.89D-03 2.39D-03 1.53D-03 581.9 - 2.02D-03 1.19D-03 - d= 0,ls=0.0,diis 4 -6315.0637319171 -7.89D-04 1.12D-04 1.19D-06 585.0 - 1.73D-04 1.40D-06 - d= 0,ls=0.0,diis 5 -6315.0637332030 -1.29D-06 5.77D-06 1.03D-08 588.1 - 5.46D-05 1.59D-08 - d= 0,ls=0.0,diis 6 -6315.0637332192 -1.62D-08 8.97D-07 9.14D-11 591.2 - 6.84D-07 5.12D-11 - - - Total DFT energy = -6315.063733219181 - One electron energy = -8692.554645459648 - Coulomb energy = 2543.450414701686 - Exchange-Corr. energy = -165.959502461219 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000071869 - - Total iterative time = 18.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.946411D+01 - MO Center= -3.1D-16, -3.4D-18, 1.8D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.985646 1 Sb dzz 22 -0.588350 1 Sb dxx - 25 -0.397296 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.116690D+00 - MO Center= 8.7D-17, 8.3D-16, -5.4D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.202579 1 Sb s 3 0.688558 1 Sb s - 2 -0.268186 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.699986D+00 - MO Center= 3.2D-17, -1.4D-16, -6.4D-18, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.055957 1 Sb py 11 -0.627381 1 Sb py - 15 -0.501071 1 Sb pz 12 0.297704 1 Sb pz - 8 -0.184086 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.699986D+00 - MO Center= -3.2D-16, 3.9D-16, 3.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.931271 1 Sb px 15 -0.628578 1 Sb pz - 10 -0.553300 1 Sb px 12 0.373460 1 Sb pz - 14 -0.323344 1 Sb py 11 0.192110 1 Sb py - 7 -0.162349 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.699986D+00 - MO Center= -1.7D-16, 2.5D-16, 7.0D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.848967 1 Sb pz 13 0.706295 1 Sb px - 12 -0.504400 1 Sb pz 10 -0.419634 1 Sb px - 14 0.383835 1 Sb py 11 -0.228050 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.308691D+00 - MO Center= -8.3D-17, 1.1D-16, -2.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.625353 1 Sb dyz 30 -0.694103 1 Sb dxz - 26 -0.599732 1 Sb dyz 29 -0.498759 1 Sb dxy - 24 0.256114 1 Sb dxz 23 0.184035 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.308691D+00 - MO Center= -1.1D-15, -4.0D-16, -3.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.696572 1 Sb dxz 32 0.692493 1 Sb dyz - 24 -0.626010 1 Sb dxz 26 -0.255520 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.308691D+00 - MO Center= -1.4D-16, -6.0D-17, -3.3D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.764108 1 Sb dxy 23 -0.650930 1 Sb dxy - 32 0.500667 1 Sb dyz 26 -0.184739 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.308691D+00 - MO Center= 3.7D-16, -3.1D-16, 1.0D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.966952 1 Sb dxx 31 -0.859250 1 Sb dyy - 22 -0.356791 1 Sb dxx 25 0.317051 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.308691D+00 - MO Center= -3.2D-17, -1.6D-16, 1.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.054451 1 Sb dzz 31 -0.621000 1 Sb dyy - 28 -0.433451 1 Sb dxx 27 -0.389077 1 Sb dzz - 25 0.229140 1 Sb dyy 22 0.159937 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.604526D-01 - MO Center= -4.1D-15, 1.6D-14, -8.0D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.638532 1 Sb s 4 0.577538 1 Sb s - 6 0.393134 1 Sb s 3 0.242254 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.925068D-01 - MO Center= -3.4D-15, 8.2D-15, 1.7D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.735300 1 Sb px 17 0.499533 1 Sb py - 13 -0.369537 1 Sb px 14 -0.251049 1 Sb py - 19 -0.206025 1 Sb px 10 0.167561 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-1.925068D-01 - MO Center= -5.9D-15, 6.3D-15, -1.1D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.842305 1 Sb pz 15 -0.423315 1 Sb pz - 21 -0.236007 1 Sb pz 17 0.207290 1 Sb py - 16 -0.201352 1 Sb px 12 0.191945 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-1.925068D-01 - MO Center= 1.2D-14, -6.4D-15, 7.7D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.707452 1 Sb py 16 -0.460198 1 Sb px - 14 -0.355542 1 Sb py 18 -0.284113 1 Sb pz - 13 0.231280 1 Sb px 20 -0.198223 1 Sb py - 11 0.161215 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.131059D-01 - MO Center= -2.7D-13, 1.5D-13, -8.1D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.705980 1 Sb s 5 -1.919046 1 Sb s - 34 -1.105433 1 Sb dxx 37 -1.105433 1 Sb dyy - 39 -1.105433 1 Sb dzz 28 -0.460303 1 Sb dxx - 31 -0.460303 1 Sb dyy 33 -0.460303 1 Sb dzz - 4 -0.430916 1 Sb s 3 -0.348249 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.506302D-01 - MO Center= 1.7D-13, 9.1D-15, 1.8D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.972098 1 Sb pz 18 0.862721 1 Sb pz - 19 0.862319 1 Sb px 16 0.765294 1 Sb px - 20 -0.357175 1 Sb py 17 -0.316987 1 Sb py - 15 -0.292079 1 Sb pz 13 -0.259095 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.506302D-01 - MO Center= 5.4D-14, 4.6D-14, -8.7D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.982387 1 Sb px 16 0.871852 1 Sb px - 20 0.682515 1 Sb py 21 -0.620671 1 Sb pz - 17 0.605721 1 Sb py 18 -0.550835 1 Sb pz - 13 -0.295170 1 Sb px 14 -0.205070 1 Sb py - 15 0.186489 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.506302D-01 - MO Center= 4.5D-16, -1.7D-13, -9.7D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.105777 1 Sb py 17 0.981358 1 Sb py - 21 0.697091 1 Sb pz 18 0.618656 1 Sb pz - 14 -0.332245 1 Sb py 19 -0.327819 1 Sb px - 16 -0.290934 1 Sb px 15 -0.209450 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.187151D-01 - MO Center= 3.4D-15, -3.0D-14, 5.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.356584 1 Sb dyz 39 0.610421 1 Sb dzz - 37 -0.569426 1 Sb dyy 32 -0.445132 1 Sb dyz - 33 -0.200296 1 Sb dzz 31 0.186844 1 Sb dyy - 26 0.150067 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.187151D-01 - MO Center= 2.8D-15, -6.5D-15, 2.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.594762 1 Sb dxy 36 -0.624710 1 Sb dxz - 29 -0.523285 1 Sb dxy 38 -0.454358 1 Sb dyz - 30 0.204984 1 Sb dxz 37 -0.179657 1 Sb dyy - 23 0.176414 1 Sb dxy 39 0.168182 1 Sb dzz - - Vector 34 Occ=0.000000D+00 E= 2.187151D-01 - MO Center= 4.9D-15, -1.3D-14, -3.3D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.686515 1 Sb dxz 30 -0.553392 1 Sb dxz - 35 0.538556 1 Sb dxy 38 -0.276362 1 Sb dyz - 24 0.186564 1 Sb dxz 29 -0.176715 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.187151D-01 - MO Center= -2.5D-14, -1.7D-14, 3.5D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 0.990707 1 Sb dyz 39 -0.808677 1 Sb dzz - 35 0.551367 1 Sb dxy 34 0.453960 1 Sb dxx - 37 0.354717 1 Sb dyy 32 -0.325078 1 Sb dyz - 33 0.265349 1 Sb dzz 29 -0.180919 1 Sb dxy - - Vector 36 Occ=0.000000D+00 E= 2.187151D-01 - MO Center= 5.5D-14, 7.9D-15, 7.2D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.935232 1 Sb dxx 37 -0.766755 1 Sb dyy - 38 -0.395878 1 Sb dyz 35 -0.319634 1 Sb dxy - 28 -0.306875 1 Sb dxx 31 0.251593 1 Sb dyy - 39 -0.168477 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.717132D-01 - MO Center= 3.3D-15, 1.1D-15, 1.4D-15, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.986501 1 Sb s 34 -2.629092 1 Sb dxx - 37 -2.629092 1 Sb dyy 39 -2.629092 1 Sb dzz - 28 -0.951416 1 Sb dxx 31 -0.951416 1 Sb dyy - 33 -0.951416 1 Sb dzz 5 0.561043 1 Sb s - 4 -0.323214 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.946136D+01 - MO Center= 2.6D-16, -3.6D-17, -2.7D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.980304 1 Sb dzz 22 -0.537361 1 Sb dxx - 25 -0.442943 1 Sb dyy 24 0.199328 1 Sb dxz - 23 0.159312 1 Sb dxy - - Vector 15 Occ=1.000000D+00 E=-5.112327D+00 - MO Center= -1.0D-16, 5.2D-16, -4.8D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.193702 1 Sb s 3 0.687946 1 Sb s - 2 -0.268241 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.694928D+00 - MO Center= 1.4D-16, 3.8D-16, -3.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.078218 1 Sb py 11 -0.640363 1 Sb py - 15 0.403570 1 Sb pz 12 -0.239684 1 Sb pz - 13 0.212378 1 Sb px 8 -0.187879 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.694928D+00 - MO Center= -3.4D-16, -6.1D-18, 1.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.880015 1 Sb pz 13 -0.750421 1 Sb px - 12 -0.522649 1 Sb pz 10 0.445682 1 Sb px - 14 -0.181572 1 Sb py 9 -0.153343 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.694928D+00 - MO Center= 2.6D-16, 2.9D-16, -4.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.873093 1 Sb px 15 0.658203 1 Sb pz - 10 -0.518537 1 Sb px 14 -0.418335 1 Sb py - 12 -0.390913 1 Sb pz 11 0.248453 1 Sb py - 7 -0.152136 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.294512D+00 - MO Center= 4.4D-17, -1.9D-16, 2.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.797367 1 Sb dyz 26 -0.662865 1 Sb dyz - 29 0.367311 1 Sb dxy 30 0.186378 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.294512D+00 - MO Center= -6.2D-17, -1.7D-16, 5.9D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.800288 1 Sb dxy 23 -0.663942 1 Sb dxy - 32 -0.380993 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.294512D+00 - MO Center= 5.1D-16, -4.5D-17, -1.8D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.829391 1 Sb dxz 24 -0.674676 1 Sb dxz - 29 -0.159636 1 Sb dxy 32 -0.158502 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.294512D+00 - MO Center= -1.9D-16, -2.6D-16, 1.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.969906 1 Sb dxx 31 -0.863619 1 Sb dyy - 22 -0.357699 1 Sb dxx 25 0.318501 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.294512D+00 - MO Center= -8.4D-17, -3.3D-16, 2.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.059515 1 Sb dzz 31 -0.621735 1 Sb dyy - 28 -0.437780 1 Sb dxx 27 -0.390747 1 Sb dzz - 25 0.229295 1 Sb dyy 22 0.161452 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-3.378130D-01 - MO Center= -4.3D-15, 3.5D-15, -3.0D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.677277 1 Sb s 6 0.649684 1 Sb s - 5 0.599119 1 Sb s 3 0.249659 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-5.552309D-02 - MO Center= 2.6D-15, -8.0D-15, -1.0D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.558339 1 Sb px 17 -0.509879 1 Sb py - 13 -0.294352 1 Sb px 19 -0.288731 1 Sb px - 14 0.268804 1 Sb py 20 0.263671 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-5.552309D-02 - MO Center= -1.0D-14, -3.7D-17, 8.1D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.558731 1 Sb py 16 0.500511 1 Sb px - 14 -0.294559 1 Sb py 20 -0.288934 1 Sb py - 13 -0.263865 1 Sb px 19 -0.258827 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-5.552309D-02 - MO Center= 5.7D-15, 5.6D-14, 3.0D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.748428 1 Sb pz 15 -0.394565 1 Sb pz - 21 -0.387030 1 Sb pz 12 0.179372 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.661473D-01 - MO Center= -5.9D-14, 7.7D-14, 4.0D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.113594 1 Sb s 5 -1.819200 1 Sb s - 34 -1.295707 1 Sb dxx 37 -1.295707 1 Sb dyy - 39 -1.295707 1 Sb dzz 28 -0.597259 1 Sb dxx - 31 -0.597259 1 Sb dyy 33 -0.597259 1 Sb dzz - 4 -0.590845 1 Sb s 3 -0.358649 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.055076D-01 - MO Center= -6.2D-14, -2.5D-14, -1.2D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.200012 1 Sb px 16 1.173395 1 Sb px - 20 0.443374 1 Sb py 17 0.433539 1 Sb py - 13 -0.409693 1 Sb px 21 0.297014 1 Sb pz - 18 0.290426 1 Sb pz 10 0.178553 1 Sb px - 14 -0.151371 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.055076D-01 - MO Center= 5.5D-14, -1.3D-13, -1.9D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.210694 1 Sb py 17 1.183840 1 Sb py - 19 -0.485293 1 Sb px 16 -0.474529 1 Sb px - 14 -0.413340 1 Sb py 11 0.180143 1 Sb py - 13 0.165683 1 Sb px 21 0.153421 1 Sb pz - 18 0.150018 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 2.055076D-01 - MO Center= 6.8D-14, 8.6D-14, -3.7D-13, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.270068 1 Sb pz 18 1.241896 1 Sb pz - 15 -0.433610 1 Sb pz 20 -0.249934 1 Sb py - 17 -0.244390 1 Sb py 19 -0.222009 1 Sb px - 16 -0.217085 1 Sb px 12 0.188977 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.993203D-01 - MO Center= 8.5D-16, 6.1D-16, 1.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.328882 1 Sb dxz 35 0.831861 1 Sb dxy - 38 0.818545 1 Sb dyz 30 -0.417317 1 Sb dxz - 29 -0.261234 1 Sb dxy 32 -0.257052 1 Sb dyz - 34 0.204972 1 Sb dxx - - Vector 33 Occ=0.000000D+00 E= 3.993203D-01 - MO Center= 1.7D-15, -3.1D-15, 1.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.089240 1 Sb dxy 36 -1.082543 1 Sb dxz - 38 0.845769 1 Sb dyz 29 -0.342061 1 Sb dxy - 30 0.339957 1 Sb dxz 32 -0.265602 1 Sb dyz - 34 -0.242939 1 Sb dxx 37 0.176669 1 Sb dyy - - Vector 34 Occ=0.000000D+00 E= 3.993203D-01 - MO Center= 7.2D-16, -6.2D-15, 1.5D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 0.797703 1 Sb dyz 39 -0.761702 1 Sb dzz - 34 0.688314 1 Sb dxx 35 -0.609886 1 Sb dxy - 36 -0.368671 1 Sb dxz 32 -0.250507 1 Sb dyz - 33 0.239202 1 Sb dzz 28 -0.216155 1 Sb dxx - 29 0.191526 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.993203D-01 - MO Center= 6.4D-16, -2.0D-15, 1.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.002540 1 Sb dyy 34 -0.583019 1 Sb dxx - 36 0.428052 1 Sb dxz 39 -0.419521 1 Sb dzz - 31 -0.314834 1 Sb dyy 28 0.183089 1 Sb dxx - 35 -0.174657 1 Sb dxy - - Vector 36 Occ=0.000000D+00 E= 3.993203D-01 - MO Center= -4.3D-16, -4.6D-14, -5.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.110879 1 Sb dyz 35 -0.990965 1 Sb dxy - 39 0.569219 1 Sb dzz 34 -0.415833 1 Sb dxx - 32 -0.348856 1 Sb dyz 29 0.311199 1 Sb dxy - 33 -0.178755 1 Sb dzz 37 -0.153386 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 9.011485D-01 - MO Center= 5.5D-16, -1.7D-16, 3.0D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.638502 1 Sb s 34 -2.542803 1 Sb dxx - 37 -2.542803 1 Sb dyy 39 -2.542803 1 Sb dzz - 28 -0.891196 1 Sb dxx 31 -0.891196 1 Sb dyy - 33 -0.891196 1 Sb dzz 5 0.624209 1 Sb s - 4 -0.270158 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 9 7 8 12 - overlap 1.000 1.000 0.920 0.808 0.838 1.000 0.628 0.789 0.818 0.806 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 10 13 14 15 16 17 18 19 21 - overlap 0.601 0.642 0.792 0.990 1.000 0.689 0.872 0.741 0.770 0.890 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 26 27 25 28 29 29 - overlap 0.878 1.000 1.000 0.999 0.962 0.947 0.931 0.998 0.655 0.729 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 36 33 32 34 35 37 38 39 - overlap 0.902 0.695 0.608 0.773 0.717 0.774 0.997 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7532 (Exact = 3.7500) - - - Task times cpu: 20.5s wall: 20.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN1 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 593.0 - Time prior to 1st pass: 593.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6317.5171140162 -6.32D+03 1.18D-02 1.79D-02 595.9 - 3.85D-03 6.93D-03 - d= 0,ls=0.0,diis 2 -6317.5344989840 -1.74D-02 2.78D-03 1.83D-03 598.8 - 1.40D-03 5.90D-04 - d= 0,ls=0.0,diis 3 -6317.5356651297 -1.17D-03 1.58D-03 1.50D-04 601.7 - 9.53D-04 4.93D-05 - d= 0,ls=0.0,diis 4 -6317.5358657894 -2.01D-04 2.24D-04 1.97D-06 604.6 - 3.44D-04 4.82D-06 - d= 0,ls=0.0,diis 5 -6317.5358725047 -6.72D-06 3.04D-05 6.08D-08 607.5 - 7.66D-05 1.77D-07 - d= 0,ls=0.0,diis 6 -6317.5358726971 -1.92D-07 1.70D-06 7.54D-10 610.4 - 1.28D-06 4.11D-11 - - - Total DFT energy = -6317.535872697091 - One electron energy = -8693.484927063784 - Coulomb energy = 2544.460057077392 - Exchange-Corr. energy = -168.511002710699 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000056461 - - Total iterative time = 17.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.091412D+01 - MO Center= 6.3D-18, 2.4D-17, -2.0D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.855632 1 Sb dyy 27 -0.805859 1 Sb dzz - 26 -0.346235 1 Sb dyz 23 -0.276071 1 Sb dxy - - Vector 15 Occ=1.000000D+00 E=-6.149701D+00 - MO Center= -1.8D-16, 1.9D-16, 1.5D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.191298 1 Sb s 3 0.701201 1 Sb s - 2 -0.260043 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.532295D+00 - MO Center= -2.3D-16, 5.0D-16, 2.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.078424 1 Sb pz 12 -0.635536 1 Sb pz - 13 0.456998 1 Sb px 10 -0.269318 1 Sb px - 9 -0.185732 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.532295D+00 - MO Center= 2.4D-16, 3.9D-16, 1.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.078550 1 Sb px 10 -0.635611 1 Sb px - 15 -0.456735 1 Sb pz 12 0.269163 1 Sb pz - 7 -0.185754 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.532295D+00 - MO Center= 4.9D-16, -3.9D-16, -1.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.171119 1 Sb py 11 -0.690164 1 Sb py - 8 -0.201697 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.763476D+00 - MO Center= -1.3D-16, -3.7D-16, 2.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.577465 1 Sb dyz 29 -0.919451 1 Sb dxy - 26 -0.577000 1 Sb dyz 23 0.336314 1 Sb dxy - 30 -0.239967 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.763476D+00 - MO Center= 1.5D-16, -1.1D-16, 6.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.589453 1 Sb dxy 32 0.881441 1 Sb dyz - 23 -0.581385 1 Sb dxy 26 -0.322410 1 Sb dyz - 30 -0.295598 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.763476D+00 - MO Center= 5.9D-17, 1.1D-17, 8.3D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.801637 1 Sb dxz 24 -0.658997 1 Sb dxz - 32 0.354849 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.763476D+00 - MO Center= 3.7D-16, -9.0D-16, -5.2D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.944429 1 Sb dxx 31 -0.894887 1 Sb dyy - 22 -0.345450 1 Sb dxx 25 0.327329 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.763476D+00 - MO Center= -1.8D-16, -2.9D-17, -1.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.062050 1 Sb dzz 31 -0.573999 1 Sb dyy - 28 -0.488051 1 Sb dxx 27 -0.388473 1 Sb dzz - 25 0.209955 1 Sb dyy 22 0.178518 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-7.331793D-01 - MO Center= -1.3D-15, 9.6D-16, 5.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.670654 1 Sb s 6 0.439612 1 Sb s - 4 0.432067 1 Sb s 3 0.225881 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.652479D-01 - MO Center= -8.4D-16, -4.1D-16, -4.5D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.905076 1 Sb pz 15 -0.447705 1 Sb pz - 21 -0.218647 1 Sb pz 12 0.200780 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-3.652479D-01 - MO Center= -3.6D-15, 6.6D-16, -4.2D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.906375 1 Sb py 14 -0.448348 1 Sb py - 20 -0.218961 1 Sb py 11 0.201068 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-3.652479D-01 - MO Center= 3.5D-16, -2.3D-15, 2.5D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.900949 1 Sb px 13 -0.445664 1 Sb px - 19 -0.217650 1 Sb px 10 0.199864 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.698994D-01 - MO Center= 1.8D-14, 3.4D-14, 1.2D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.186470 1 Sb s 5 -1.894765 1 Sb s - 34 -1.320059 1 Sb dxx 37 -1.320059 1 Sb dyy - 39 -1.320059 1 Sb dzz 28 -0.513314 1 Sb dxx - 31 -0.513314 1 Sb dyy 33 -0.513314 1 Sb dzz - 4 -0.412448 1 Sb s 3 -0.344611 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.056990D-01 - MO Center= -9.6D-15, -2.9D-15, 4.2D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.122367 1 Sb py 17 0.976705 1 Sb py - 19 0.621000 1 Sb px 16 0.540406 1 Sb px - 21 -0.429121 1 Sb pz 18 -0.373429 1 Sb pz - 14 -0.326083 1 Sb py 13 -0.180420 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.056990D-01 - MO Center= 2.4D-14, -2.1D-14, -4.1D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.120306 1 Sb px 16 0.974912 1 Sb px - 20 -0.715461 1 Sb py 17 -0.622608 1 Sb py - 13 -0.325484 1 Sb px 21 -0.250047 1 Sb pz - 18 -0.217595 1 Sb pz 14 0.207864 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.056990D-01 - MO Center= -4.9D-14, -3.2D-14, -1.2D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.258104 1 Sb pz 18 1.094826 1 Sb pz - 19 0.434474 1 Sb px 16 0.378087 1 Sb px - 15 -0.365519 1 Sb pz 20 0.240626 1 Sb py - 17 0.209397 1 Sb py 12 0.157055 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.259098D-01 - MO Center= 6.9D-15, 2.6D-14, -8.8D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.280165 1 Sb dyz 35 -1.059619 1 Sb dxy - 36 0.707731 1 Sb dxz 32 -0.408689 1 Sb dyz - 29 0.338280 1 Sb dxy 30 -0.225941 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 3.259098D-01 - MO Center= 6.9D-15, 8.9D-17, 4.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.268691 1 Sb dyz 35 0.966440 1 Sb dxy - 36 -0.847888 1 Sb dxz 32 -0.405026 1 Sb dyz - 29 -0.308533 1 Sb dxy 30 0.270685 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 3.259098D-01 - MO Center= 8.7D-15, -1.3D-15, -1.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.429231 1 Sb dxz 35 1.098043 1 Sb dxy - 30 -0.456277 1 Sb dxz 29 -0.350547 1 Sb dxy - 24 0.152232 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 3.259098D-01 - MO Center= 5.3D-16, -1.2D-17, 4.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.915401 1 Sb dxx 39 -0.890315 1 Sb dzz - 28 -0.292239 1 Sb dxx 33 0.284230 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 3.259098D-01 - MO Center= -5.5D-16, -5.3D-16, 7.5D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.042530 1 Sb dyy 39 -0.542990 1 Sb dzz - 34 -0.499541 1 Sb dxx 31 -0.332825 1 Sb dyy - 33 0.173348 1 Sb dzz 28 0.159477 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 8.904784D-01 - MO Center= -4.7D-16, -1.2D-16, -7.5D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.694826 1 Sb s 34 -2.604399 1 Sb dxx - 37 -2.604399 1 Sb dyy 39 -2.604399 1 Sb dzz - 28 -1.132384 1 Sb dxx 31 -1.132384 1 Sb dyy - 33 -1.132384 1 Sb dzz 5 0.920984 1 Sb s - 4 -0.674989 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.091067D+01 - MO Center= -7.5D-17, 1.2D-16, -3.4D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.993524 1 Sb dzz 22 -0.502006 1 Sb dxx - 25 -0.491517 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-6.134047D+00 - MO Center= -1.5D-16, 1.7D-16, 1.2D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.176563 1 Sb s 3 0.699822 1 Sb s - 2 -0.259699 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.514230D+00 - MO Center= 3.3D-16, -4.5D-18, -6.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.149474 1 Sb pz 12 -0.677548 1 Sb pz - 9 -0.198032 1 Sb pz 14 0.175898 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.514230D+00 - MO Center= 6.0D-16, -3.1D-16, 2.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.151107 1 Sb px 10 -0.678512 1 Sb px - 7 -0.198314 1 Sb px 14 0.185033 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.514230D+00 - MO Center= -2.1D-17, -5.7D-17, -3.0D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.143032 1 Sb py 11 -0.673752 1 Sb py - 8 -0.196922 1 Sb py 15 -0.194926 1 Sb pz - 13 -0.164868 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.750900D+00 - MO Center= 2.1D-16, 1.2D-16, -2.8D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.398610 1 Sb dyz 29 0.978359 1 Sb dxy - 30 0.709677 1 Sb dxz 26 -0.511362 1 Sb dyz - 23 -0.357709 1 Sb dxy 24 -0.259473 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.750900D+00 - MO Center= 7.8D-17, 2.5D-16, -3.5D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.489791 1 Sb dxz 29 -1.093809 1 Sb dxy - 24 -0.544700 1 Sb dxz 23 0.399920 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.750900D+00 - MO Center= 1.6D-17, 1.8D-16, -1.4D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 -1.209129 1 Sb dyz 29 1.124617 1 Sb dxy - 30 0.831411 1 Sb dxz 26 0.442084 1 Sb dyz - 23 -0.411184 1 Sb dxy 24 -0.303982 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.750900D+00 - MO Center= -4.0D-16, -6.0D-18, 1.2D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.033268 1 Sb dxx 33 -0.748594 1 Sb dzz - 22 -0.377785 1 Sb dxx 31 -0.284674 1 Sb dyy - 27 0.273702 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.750900D+00 - MO Center= -4.2D-17, -8.9D-18, 3.1D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.028092 1 Sb dyy 33 -0.760635 1 Sb dzz - 25 -0.375892 1 Sb dyy 27 0.278105 1 Sb dzz - 28 -0.267457 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-5.328284D-01 - MO Center= 8.9D-17, 4.1D-15, 1.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.619305 1 Sb s 6 0.531724 1 Sb s - 4 0.487227 1 Sb s 3 0.225622 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-3.477654D-02 - MO Center= 2.8D-15, 8.4D-16, 5.2D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -0.546846 1 Sb pz 18 0.509214 1 Sb pz - 15 -0.300649 1 Sb pz 20 0.212136 1 Sb py - 17 -0.197538 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-3.477654D-02 - MO Center= -1.4D-15, -1.9D-15, -1.8D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -0.544147 1 Sb py 17 0.506701 1 Sb py - 14 -0.299165 1 Sb py 21 -0.219385 1 Sb pz - 18 0.204288 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-3.477654D-02 - MO Center= 9.7D-17, 2.6D-15, 7.4D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.582749 1 Sb px 16 0.542646 1 Sb px - 13 -0.320388 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.698400D-01 - MO Center= -6.8D-15, 8.7D-15, 1.2D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.346336 1 Sb s 5 -1.876322 1 Sb s - 34 -1.396835 1 Sb dxx 37 -1.396835 1 Sb dyy - 39 -1.396835 1 Sb dzz 28 -0.545532 1 Sb dxx - 31 -0.545532 1 Sb dyy 33 -0.545532 1 Sb dzz - 4 -0.437814 1 Sb s 3 -0.347138 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.407851D-01 - MO Center= 4.7D-14, -3.4D-14, -8.6D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.147756 1 Sb pz 21 1.024187 1 Sb pz - 16 -0.644933 1 Sb px 19 -0.575499 1 Sb px - 17 0.433411 1 Sb py 15 -0.417815 1 Sb pz - 20 0.386749 1 Sb py 13 0.234773 1 Sb px - 12 0.181597 1 Sb pz 14 -0.157774 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.407851D-01 - MO Center= -1.0D-14, 3.7D-14, -1.9D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.199127 1 Sb py 20 1.070027 1 Sb py - 18 -0.624441 1 Sb pz 21 -0.557213 1 Sb pz - 14 -0.436515 1 Sb py 16 -0.305444 1 Sb px - 19 -0.272559 1 Sb px 15 0.227314 1 Sb pz - 11 0.189724 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.407851D-01 - MO Center= -3.2D-14, -1.5D-14, -1.2D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.188231 1 Sb px 19 1.060304 1 Sb px - 17 0.543486 1 Sb py 20 0.484974 1 Sb py - 18 0.462447 1 Sb pz 13 -0.432549 1 Sb px - 21 0.412660 1 Sb pz 14 -0.197844 1 Sb py - 10 0.188000 1 Sb px 15 -0.168344 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.986607D-01 - MO Center= 7.8D-16, 1.3D-16, 5.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.291608 1 Sb dyz 35 1.243243 1 Sb dxy - 32 -0.395058 1 Sb dyz 29 -0.380265 1 Sb dxy - 36 0.222174 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 3.986607D-01 - MO Center= -1.0D-15, -1.1D-16, -1.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.645942 1 Sb dxz 38 -0.643442 1 Sb dyz - 30 -0.503436 1 Sb dxz 35 0.374334 1 Sb dxy - 32 0.196807 1 Sb dyz 24 0.167185 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 3.986607D-01 - MO Center= 6.2D-16, -2.6D-15, -9.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.255980 1 Sb dxy 38 -1.086738 1 Sb dyz - 36 -0.710480 1 Sb dxz 29 -0.384161 1 Sb dxy - 32 0.332395 1 Sb dyz 30 0.217311 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 3.986607D-01 - MO Center= 7.4D-16, 3.7D-17, -7.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.939022 1 Sb dzz 34 0.862570 1 Sb dxx - 33 0.287214 1 Sb dzz 28 -0.263830 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 3.986607D-01 - MO Center= -3.3D-16, -1.9D-15, 3.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.040149 1 Sb dyy 34 -0.586284 1 Sb dxx - 39 -0.453865 1 Sb dzz 31 -0.318145 1 Sb dyy - 28 0.179324 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 8.993299D-01 - MO Center= -2.8D-16, 2.8D-16, -1.5D-15, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.549577 1 Sb s 34 -2.573188 1 Sb dxx - 37 -2.573188 1 Sb dyy 39 -2.573188 1 Sb dzz - 28 -1.141944 1 Sb dxx 31 -1.141944 1 Sb dyy - 33 -1.141944 1 Sb dzz 5 0.993730 1 Sb s - 4 -0.709400 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 9 9 8 12 - overlap 1.000 1.000 0.748 0.769 0.949 1.000 0.678 0.720 0.759 0.709 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 11 12 14 15 16 17 18 21 19 - overlap 0.697 0.914 0.583 0.805 1.000 0.859 0.865 0.978 0.922 0.757 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 25 26 27 28 30 29 - overlap 0.745 0.745 0.744 1.000 0.921 0.886 0.925 0.999 0.729 0.676 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 29 34 32 33 35 36 37 38 39 - overlap 0.649 0.988 0.813 0.823 0.995 0.995 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7511 (Exact = 3.7500) - - - Task times cpu: 19.3s wall: 19.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN1RPA Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 612.3 - Time prior to 1st pass: 612.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6318.5985778440 -6.32D+03 1.21D-02 1.90D-02 615.2 - 4.07D-03 7.41D-03 - d= 0,ls=0.0,diis 2 -6318.6170438093 -1.85D-02 2.88D-03 1.95D-03 618.1 - 1.38D-03 6.17D-04 - d= 0,ls=0.0,diis 3 -6318.6182766385 -1.23D-03 1.64D-03 1.62D-04 621.0 - 9.40D-04 5.05D-05 - d= 0,ls=0.0,diis 4 -6318.6184896965 -2.13D-04 2.33D-04 2.13D-06 623.9 - 3.48D-04 5.08D-06 - d= 0,ls=0.0,diis 5 -6318.6184968231 -7.13D-06 3.14D-05 6.46D-08 626.8 - 7.92D-05 1.92D-07 - d= 0,ls=0.0,diis 6 -6318.6184970311 -2.08D-07 1.70D-06 7.79D-10 629.7 - 1.39D-06 4.61D-11 - - - Total DFT energy = -6318.618497031080 - One electron energy = -8693.657294834746 - Coulomb energy = 2544.637537835669 - Exchange-Corr. energy = -169.598740032003 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000054236 - - Total iterative time = 17.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.093266D+01 - MO Center= -3.4D-16, 2.3D-16, -5.4D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.983370 1 Sb dyy 22 -0.601690 1 Sb dxx - 27 -0.381679 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-6.167824D+00 - MO Center= -1.4D-16, 7.0D-17, 1.7D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.191572 1 Sb s 3 0.701214 1 Sb s - 2 -0.260051 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.550382D+00 - MO Center= 5.7D-16, -7.8D-16, -3.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.082536 1 Sb pz 12 -0.637952 1 Sb pz - 13 0.334173 1 Sb px 14 0.297797 1 Sb py - 10 -0.196933 1 Sb px 9 -0.186437 1 Sb pz - 11 -0.175495 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.550382D+00 - MO Center= 9.7D-16, -2.4D-16, -9.8D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.962299 1 Sb px 10 -0.567094 1 Sb px - 14 0.505894 1 Sb py 15 -0.436224 1 Sb pz - 11 -0.298129 1 Sb py 12 0.257072 1 Sb pz - 7 -0.165730 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.550382D+00 - MO Center= -1.0D-16, -9.3D-16, -4.9D-18, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.013719 1 Sb py 11 -0.597397 1 Sb py - 13 -0.578401 1 Sb px 10 0.340859 1 Sb px - 8 -0.174585 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.781440D+00 - MO Center= 1.8D-17, -1.2D-16, 4.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.817784 1 Sb dyz 26 -0.664893 1 Sb dyz - 30 -0.294236 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.781440D+00 - MO Center= -1.5D-16, -2.2D-17, -1.4D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.668942 1 Sb dxz 29 0.726990 1 Sb dxy - 24 -0.610451 1 Sb dxz 32 0.273344 1 Sb dyz - 23 -0.265912 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.781440D+00 - MO Center= -1.2D-15, 5.0D-16, 8.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.035110 1 Sb dxx 33 -0.726208 1 Sb dzz - 22 -0.378613 1 Sb dxx 31 -0.308902 1 Sb dyy - 27 0.265626 1 Sb dzz - - Vector 22 Occ=1.000000D+00 E=-1.781440D+00 - MO Center= -3.5D-16, 1.6D-15, -7.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.017326 1 Sb dyy 33 -0.776116 1 Sb dzz - 25 -0.372108 1 Sb dyy 27 0.283881 1 Sb dzz - 28 -0.241210 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.781440D+00 - MO Center= -8.4D-16, 6.3D-17, -2.3D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.691837 1 Sb dxy 30 -0.719229 1 Sb dxz - 23 -0.618825 1 Sb dxy 24 0.263073 1 Sb dxz - - Vector 24 Occ=1.000000D+00 E=-7.513713D-01 - MO Center= -2.0D-15, -7.2D-16, -4.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.673114 1 Sb s 4 0.432433 1 Sb s - 6 0.433403 1 Sb s 3 0.226289 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.829969D-01 - MO Center= 1.2D-15, -1.3D-15, -1.0D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.853888 1 Sb px 13 -0.421789 1 Sb px - 17 -0.339170 1 Sb py 19 -0.201327 1 Sb px - 10 0.189130 1 Sb px 14 0.167537 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-3.829969D-01 - MO Center= -5.0D-16, 1.1D-15, 8.9D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.847417 1 Sb py 14 -0.418592 1 Sb py - 16 0.340268 1 Sb px 20 -0.199802 1 Sb py - 11 0.187697 1 Sb py 13 -0.168080 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-3.829969D-01 - MO Center= 3.5D-16, -6.6D-16, -5.7D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.912698 1 Sb pz 15 -0.450839 1 Sb pz - 21 -0.215193 1 Sb pz 12 0.202156 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.545745D-01 - MO Center= 1.5D-13, 7.2D-15, 3.8D-14, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.176847 1 Sb s 5 -1.896123 1 Sb s - 34 -1.315314 1 Sb dxx 37 -1.315314 1 Sb dyy - 39 -1.315314 1 Sb dzz 28 -0.510675 1 Sb dxx - 31 -0.510675 1 Sb dyy 33 -0.510675 1 Sb dzz - 4 -0.409414 1 Sb s 3 -0.344246 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.909024D-01 - MO Center= -3.9D-14, -6.4D-14, 7.9D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.175198 1 Sb py 17 1.019545 1 Sb py - 19 0.649651 1 Sb px 16 0.563605 1 Sb px - 14 -0.339955 1 Sb py 13 -0.187927 1 Sb px - 21 -0.168190 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.909024D-01 - MO Center= -6.8D-14, 3.8D-14, 4.9D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.025549 1 Sb px 16 0.889717 1 Sb px - 20 -0.652124 1 Sb py 21 -0.595321 1 Sb pz - 17 -0.565752 1 Sb py 18 -0.516472 1 Sb pz - 13 -0.296665 1 Sb px 14 0.188643 1 Sb py - 15 0.172211 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.909024D-01 - MO Center= -3.7D-14, 4.7D-15, -8.3D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.203632 1 Sb pz 18 1.044213 1 Sb pz - 19 0.598019 1 Sb px 16 0.518813 1 Sb px - 15 -0.348180 1 Sb pz 13 -0.172992 1 Sb px - 20 -0.158327 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.084479D-01 - MO Center= 2.6D-17, 5.6D-17, 1.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.637052 1 Sb dyz 36 0.763255 1 Sb dxz - 32 -0.522621 1 Sb dyz 30 -0.243665 1 Sb dxz - 26 0.174364 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 3.084479D-01 - MO Center= 3.7D-17, -7.9D-16, -1.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.634394 1 Sb dxz 38 -0.761954 1 Sb dyz - 30 -0.521772 1 Sb dxz 32 0.243250 1 Sb dyz - 24 0.174081 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 3.084479D-01 - MO Center= -1.4D-15, 1.6D-14, -8.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.803280 1 Sb dxy 29 -0.575688 1 Sb dxy - 23 0.192070 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.084479D-01 - MO Center= -9.9D-17, -2.2D-16, -1.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.973231 1 Sb dzz 37 -0.811022 1 Sb dyy - 33 -0.310699 1 Sb dzz 31 0.258915 1 Sb dyy - 34 -0.162209 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 3.084479D-01 - MO Center= 4.4D-16, 3.4D-16, -6.2D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.030139 1 Sb dxx 37 -0.655545 1 Sb dyy - 39 -0.374593 1 Sb dzz 28 -0.328866 1 Sb dxx - 31 0.209279 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 8.738149D-01 - MO Center= -1.2D-15, -2.2D-16, -4.7D-17, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.702810 1 Sb s 34 -2.606139 1 Sb dxx - 37 -2.606139 1 Sb dyy 39 -2.606139 1 Sb dzz - 28 -1.131841 1 Sb dxx 31 -1.131841 1 Sb dyy - 33 -1.131841 1 Sb dzz 5 0.916544 1 Sb s - 4 -0.673252 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.092920D+01 - MO Center= -1.6D-16, 2.9D-16, 1.2D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.208406 1 Sb dxz 23 0.682133 1 Sb dxy - 25 -0.584061 1 Sb dyy 27 0.294237 1 Sb dzz - 22 0.289824 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-6.152112D+00 - MO Center= -6.5D-17, -1.2D-16, 2.3D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.176781 1 Sb s 3 0.699835 1 Sb s - 2 -0.259708 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.532220D+00 - MO Center= 2.4D-16, 1.1D-16, 9.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.152307 1 Sb pz 12 -0.679208 1 Sb pz - 13 -0.203196 1 Sb px 9 -0.198516 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.532220D+00 - MO Center= -3.0D-16, 6.1D-17, -3.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.080170 1 Sb py 11 -0.636688 1 Sb py - 13 0.451707 1 Sb px 10 -0.266251 1 Sb px - 8 -0.186088 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.532220D+00 - MO Center= -7.3D-16, -3.5D-16, 9.7D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.061343 1 Sb px 10 -0.625591 1 Sb px - 14 -0.449816 1 Sb py 11 0.265136 1 Sb py - 15 0.207349 1 Sb pz 7 -0.182845 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.768693D+00 - MO Center= 7.0D-16, -3.7D-16, 6.4D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.093924 1 Sb dyz 31 -0.784301 1 Sb dyy - 28 0.695054 1 Sb dxx 26 -0.399954 1 Sb dyz - 25 0.286751 1 Sb dyy 22 -0.254121 1 Sb dxx - - Vector 20 Occ=1.000000D+00 E=-1.768693D+00 - MO Center= 4.0D-17, -3.3D-16, 2.6D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.472964 1 Sb dyz 31 0.584372 1 Sb dyy - 26 -0.538536 1 Sb dyz 28 -0.504536 1 Sb dxx - 25 -0.213654 1 Sb dyy 22 0.184465 1 Sb dxx - - Vector 21 Occ=1.000000D+00 E=-1.768693D+00 - MO Center= 2.8D-16, 1.9D-16, -8.9D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.059820 1 Sb dzz 28 -0.632667 1 Sb dxx - 31 -0.427153 1 Sb dyy 27 -0.387485 1 Sb dzz - 22 0.231312 1 Sb dxx 25 0.156173 1 Sb dyy - - Vector 22 Occ=1.000000D+00 E=-1.768693D+00 - MO Center= 1.6D-17, 3.1D-18, -1.8D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.812755 1 Sb dxz 24 -0.662768 1 Sb dxz - 29 0.303557 1 Sb dxy 32 0.185943 1 Sb dyz - - Vector 23 Occ=1.000000D+00 E=-1.768693D+00 - MO Center= 3.6D-16, 2.2D-16, -8.5D-18, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.816107 1 Sb dxy 23 -0.663994 1 Sb dxy - 30 -0.316640 1 Sb dxz - - Vector 24 Occ=1.000000D+00 E=-5.491134D-01 - MO Center= 5.1D-16, 1.1D-15, 6.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.622673 1 Sb s 6 0.524290 1 Sb s - 4 0.488706 1 Sb s 3 0.226315 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-4.936000D-02 - MO Center= -1.4D-15, -2.0D-15, -2.0D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.373457 1 Sb pz 18 -0.359333 1 Sb pz - 19 -0.342505 1 Sb px 16 0.329552 1 Sb px - 20 0.285612 1 Sb py 17 -0.274810 1 Sb py - 15 0.210696 1 Sb pz 13 -0.193234 1 Sb px - 14 0.161136 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-4.936000D-02 - MO Center= -3.5D-15, -3.2D-15, 3.6D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -0.496940 1 Sb py 17 0.478146 1 Sb py - 21 0.283352 1 Sb pz 14 -0.280362 1 Sb py - 18 -0.272636 1 Sb pz 15 0.159861 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-4.936000D-02 - MO Center= -3.3D-15, -3.1D-15, -2.3D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.458179 1 Sb px 16 0.440851 1 Sb px - 21 -0.344377 1 Sb pz 18 0.331353 1 Sb pz - 13 -0.258494 1 Sb px 15 -0.194290 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.565454D-01 - MO Center= 2.8D-14, -4.1D-14, 1.4D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.335150 1 Sb s 5 -1.877689 1 Sb s - 34 -1.391171 1 Sb dxx 37 -1.391171 1 Sb dyy - 39 -1.391171 1 Sb dzz 28 -0.542675 1 Sb dxx - 31 -0.542675 1 Sb dyy 33 -0.542675 1 Sb dzz - 4 -0.434603 1 Sb s 3 -0.346704 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.273405D-01 - MO Center= -9.1D-15, 5.3D-16, 5.9D-15, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.163335 1 Sb px 19 1.044554 1 Sb px - 18 -0.732969 1 Sb pz 21 -0.658130 1 Sb pz - 13 -0.422702 1 Sb px 15 0.266327 1 Sb pz - 10 0.183675 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.273405D-01 - MO Center= -4.9D-15, 4.4D-14, 4.8D-16, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.373604 1 Sb py 20 1.233354 1 Sb py - 14 -0.499105 1 Sb py 11 0.216873 1 Sb py - 16 -0.151444 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.273405D-01 - MO Center= -1.2D-14, -9.5D-16, -2.0D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.171530 1 Sb pz 21 1.051912 1 Sb pz - 16 0.730706 1 Sb px 19 0.656098 1 Sb px - 15 -0.425680 1 Sb pz 13 -0.265505 1 Sb px - 12 0.184968 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.832405D-01 - MO Center= 1.5D-15, 3.3D-15, -1.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.643731 1 Sb dyz 36 0.748403 1 Sb dxz - 32 -0.502488 1 Sb dyz 30 -0.228787 1 Sb dxz - 26 0.166859 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 3.832405D-01 - MO Center= 1.1D-15, -4.8D-16, 1.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.639352 1 Sb dxz 38 -0.749080 1 Sb dyz - 30 -0.501149 1 Sb dxz 32 0.228994 1 Sb dyz - 24 0.166415 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 3.832405D-01 - MO Center= 2.6D-15, 4.8D-16, -4.1D-18, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.802022 1 Sb dxy 29 -0.550877 1 Sb dxy - 23 0.182928 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.832405D-01 - MO Center= 9.3D-16, 1.5D-15, 5.3D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.933570 1 Sb dxx 37 -0.869466 1 Sb dyy - 28 -0.285392 1 Sb dxx 31 0.265796 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 3.832405D-01 - MO Center= -3.9D-17, -4.5D-17, 5.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.040984 1 Sb dzz 37 -0.576008 1 Sb dyy - 34 -0.464976 1 Sb dxx 33 -0.318228 1 Sb dzz - 31 0.176085 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 8.843707D-01 - MO Center= -5.5D-16, 5.5D-16, 4.5D-18, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.559342 1 Sb s 34 -2.575312 1 Sb dxx - 37 -2.575312 1 Sb dyy 39 -2.575312 1 Sb dzz - 28 -1.140707 1 Sb dxx 31 -1.140707 1 Sb dyy - 33 -1.140707 1 Sb dzz 5 0.987430 1 Sb s - 4 -0.706398 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 8 7 9 10 - overlap 1.000 1.000 0.739 0.581 0.817 1.000 0.897 0.827 0.801 0.988 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 14 12 13 15 16 17 18 20 22 - overlap 0.767 0.714 0.945 0.740 1.000 0.871 0.705 0.795 0.801 0.967 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 21 23 24 25 26 26 28 30 29 - overlap 0.758 0.649 0.965 1.000 0.720 0.768 0.564 0.999 0.777 0.790 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 32 33 34 36 35 37 38 39 - overlap 0.944 1.000 1.000 1.000 0.953 0.953 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7511 (Exact = 3.7500) - - - Task times cpu: 19.2s wall: 19.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN2 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 631.5 - Time prior to 1st pass: 631.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6317.5197243187 -6.32D+03 1.19D-02 1.82D-02 634.4 - 3.79D-03 7.08D-03 - d= 0,ls=0.0,diis 2 -6317.5373965853 -1.77D-02 2.83D-03 1.87D-03 637.4 - 1.45D-03 5.98D-04 - d= 0,ls=0.0,diis 3 -6317.5386000836 -1.20D-03 1.60D-03 1.53D-04 640.3 - 9.62D-04 5.08D-05 - d= 0,ls=0.0,diis 4 -6317.5388048499 -2.05D-04 2.21D-04 1.96D-06 643.2 - 3.30D-04 4.66D-06 - d= 0,ls=0.0,diis 5 -6317.5388112833 -6.43D-06 2.92D-05 5.90D-08 646.1 - 7.18D-05 1.65D-07 - d= 0,ls=0.0,diis 6 -6317.5388114603 -1.77D-07 1.67D-06 7.27D-10 649.0 - 1.28D-06 3.91D-11 - - - Total DFT energy = -6317.538811460316 - One electron energy = -8693.507042604617 - Coulomb energy = 2544.482950384096 - Exchange-Corr. energy = -168.514719239795 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000055780 - - Total iterative time = 17.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.091364D+01 - MO Center= 2.1D-17, -5.1D-17, 1.8D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.959843 1 Sb dyy 27 -0.700168 1 Sb dzz - 22 -0.259675 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-6.149347D+00 - MO Center= -1.0D-16, 1.6D-16, 1.2D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.191328 1 Sb s 3 0.701198 1 Sb s - 2 -0.260039 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.531973D+00 - MO Center= -1.3D-16, 3.2D-16, -9.4D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.862896 1 Sb pz 14 0.743317 1 Sb py - 12 -0.508526 1 Sb pz 11 -0.438055 1 Sb py - 13 0.273899 1 Sb px 10 -0.161415 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-4.531973D+00 - MO Center= -5.0D-17, 4.0D-16, 2.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.812956 1 Sb py 15 -0.792149 1 Sb pz - 11 -0.479095 1 Sb py 12 0.466832 1 Sb pz - 13 0.289368 1 Sb px 10 -0.170532 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.531973D+00 - MO Center= 1.8D-16, 9.0D-17, 1.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.101534 1 Sb px 10 -0.649160 1 Sb px - 14 -0.398388 1 Sb py 11 0.234779 1 Sb py - 7 -0.189714 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.763305D+00 - MO Center= 1.5D-16, -1.7D-17, -2.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.820299 1 Sb dxz 24 -0.665828 1 Sb dxz - 32 -0.274205 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.763305D+00 - MO Center= -4.5D-20, -4.8D-18, 4.0D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.804233 1 Sb dyz 26 -0.659952 1 Sb dyz - 30 0.278082 1 Sb dxz 29 0.241367 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.763305D+00 - MO Center= -1.9D-17, 1.5D-16, 7.6D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.824337 1 Sb dxy 23 -0.667306 1 Sb dxy - 32 -0.245634 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.763305D+00 - MO Center= 1.0D-16, 6.9D-17, -2.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.042513 1 Sb dxx 33 -0.701508 1 Sb dzz - 22 -0.381330 1 Sb dxx 31 -0.341005 1 Sb dyy - 27 0.256598 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.763305D+00 - MO Center= 2.9D-17, -2.0D-16, 3.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.006779 1 Sb dyy 33 -0.798435 1 Sb dzz - 25 -0.368259 1 Sb dyy 27 0.292051 1 Sb dzz - 28 -0.208344 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-7.345327D-01 - MO Center= -1.4D-15, 3.0D-16, -7.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.671791 1 Sb s 6 0.437407 1 Sb s - 4 0.431030 1 Sb s 3 0.225912 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.665363D-01 - MO Center= 2.9D-16, -8.0D-16, -5.2D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.675435 1 Sb px 17 -0.613261 1 Sb py - 13 -0.334011 1 Sb px 14 0.303265 1 Sb py - 19 -0.161975 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-3.665363D-01 - MO Center= 2.0D-15, -1.1D-15, -1.6D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.663548 1 Sb pz 16 -0.470566 1 Sb px - 17 -0.422402 1 Sb py 15 -0.328133 1 Sb pz - 13 0.232700 1 Sb px 14 0.208883 1 Sb py - 21 -0.159125 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-3.665363D-01 - MO Center= 3.3D-15, -3.9D-15, -1.4D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.626103 1 Sb pz 17 0.534453 1 Sb py - 16 0.403122 1 Sb px 15 -0.309615 1 Sb pz - 14 -0.264293 1 Sb py 13 -0.199349 1 Sb px - 21 -0.150145 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.694786D-01 - MO Center= -5.9D-14, 2.3D-13, -1.1D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.184948 1 Sb s 5 -1.895179 1 Sb s - 34 -1.319241 1 Sb dxx 37 -1.319241 1 Sb dyy - 39 -1.319241 1 Sb dzz 28 -0.512548 1 Sb dxx - 31 -0.512548 1 Sb dyy 33 -0.512548 1 Sb dzz - 4 -0.411258 1 Sb s 3 -0.344474 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.052079D-01 - MO Center= 3.7D-14, -2.4D-13, 9.9D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.278220 1 Sb py 17 1.111294 1 Sb py - 21 -0.408447 1 Sb pz 14 -0.370908 1 Sb py - 18 -0.355107 1 Sb pz 19 -0.171491 1 Sb px - 11 0.159367 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.052079D-01 - MO Center= 4.1D-14, 9.8D-15, 4.1D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.301372 1 Sb px 16 1.131422 1 Sb px - 13 -0.377626 1 Sb px 21 0.263656 1 Sb pz - 20 0.258846 1 Sb py 18 0.229225 1 Sb pz - 17 0.225043 1 Sb py 10 0.162254 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.052079D-01 - MO Center= 7.7D-15, 3.0D-15, 1.9D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.262435 1 Sb pz 18 1.097570 1 Sb pz - 15 -0.366327 1 Sb pz 20 0.359495 1 Sb py - 19 -0.327272 1 Sb px 17 0.312548 1 Sb py - 16 -0.284533 1 Sb px 12 0.157399 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.247380D-01 - MO Center= -1.5D-15, -2.1D-15, -7.2D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.584450 1 Sb dyz 36 0.820510 1 Sb dxz - 32 -0.506138 1 Sb dyz 35 -0.280638 1 Sb dxy - 30 -0.262104 1 Sb dxz 26 0.168878 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 3.247380D-01 - MO Center= 2.9D-15, 2.3D-16, 9.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.754877 1 Sb dxy 29 -0.560579 1 Sb dxy - 38 0.395309 1 Sb dyz 23 0.187042 1 Sb dxy - 36 -0.163144 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 3.247380D-01 - MO Center= -3.3D-14, 1.1D-14, -4.5D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.600810 1 Sb dxz 38 -0.771825 1 Sb dyz - 30 -0.511364 1 Sb dxz 35 0.322683 1 Sb dxy - 32 0.246552 1 Sb dyz 24 0.170621 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 3.247380D-01 - MO Center= -1.1D-16, -4.5D-16, 5.4D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.964985 1 Sb dzz 37 -0.824855 1 Sb dyy - 33 -0.308255 1 Sb dzz 31 0.263492 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 3.247380D-01 - MO Center= 4.9D-16, -5.8D-16, 1.3D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.033371 1 Sb dxx 37 -0.638038 1 Sb dyy - 39 -0.395333 1 Sb dzz 28 -0.330101 1 Sb dxx - 31 0.203815 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 8.897425D-01 - MO Center= 3.0D-16, -1.4D-15, 9.1D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.696357 1 Sb s 34 -2.604845 1 Sb dxx - 37 -2.604845 1 Sb dyy 39 -2.604845 1 Sb dzz - 28 -1.132877 1 Sb dxx 31 -1.132877 1 Sb dyy - 33 -1.132877 1 Sb dzz 5 0.920931 1 Sb s - 4 -0.675645 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.091017D+01 - MO Center= -3.7D-18, 1.4D-16, -6.6D-18, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 -0.873265 1 Sb dzz 25 0.841031 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-6.133541D+00 - MO Center= 1.0D-16, -3.4D-16, 8.3D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.176469 1 Sb s 3 0.699822 1 Sb s - 2 -0.259700 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.513718D+00 - MO Center= 5.6D-17, -1.2D-16, 3.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.879805 1 Sb py 15 -0.685463 1 Sb pz - 11 -0.518591 1 Sb py 12 0.404038 1 Sb pz - 13 0.357576 1 Sb px 10 -0.210769 1 Sb px - 8 -0.151572 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.513718D+00 - MO Center= 2.6D-16, 2.1D-16, 8.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.865257 1 Sb pz 14 0.760338 1 Sb py - 12 -0.510016 1 Sb pz 11 -0.448173 1 Sb py - 13 -0.212116 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.513718D+00 - MO Center= -2.5D-16, 8.1D-17, -2.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.094954 1 Sb px 10 -0.645408 1 Sb px - 15 0.391469 1 Sb pz 12 -0.230747 1 Sb pz - 7 -0.188638 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.750226D+00 - MO Center= -1.6D-16, 2.8D-17, 1.8D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.828707 1 Sb dxz 24 -0.668610 1 Sb dxz - 29 0.272092 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.750226D+00 - MO Center= 1.7D-16, 2.5D-16, -4.6D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.791884 1 Sb dxy 23 -0.655147 1 Sb dxy - 32 -0.362784 1 Sb dyz 30 -0.268891 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.750226D+00 - MO Center= -9.1D-17, 1.0D-16, -4.7D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.812971 1 Sb dyz 26 -0.662857 1 Sb dyz - 29 0.361254 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.750226D+00 - MO Center= 8.8D-17, 2.5D-17, -1.2D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.053303 1 Sb dyy 33 -0.676921 1 Sb dzz - 25 -0.385108 1 Sb dyy 28 -0.376382 1 Sb dxx - 27 0.247495 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.750226D+00 - MO Center= -1.8D-16, -1.7D-17, -8.5D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.998233 1 Sb dxx 33 -0.825083 1 Sb dzz - 22 -0.364973 1 Sb dxx 27 0.301666 1 Sb dzz - 31 -0.173150 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-5.308070D-01 - MO Center= 1.9D-15, 2.7D-15, 8.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.615614 1 Sb s 6 0.538525 1 Sb s - 4 0.488428 1 Sb s 3 0.225241 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-3.385429D-02 - MO Center= 1.8D-15, -3.2D-16, 1.0D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -0.537344 1 Sb py 17 0.490442 1 Sb py - 14 -0.290753 1 Sb py 19 0.253276 1 Sb px - 16 -0.231169 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-3.385429D-02 - MO Center= -4.7D-15, -2.8D-15, 1.3D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.532864 1 Sb px 16 0.486353 1 Sb px - 13 -0.288329 1 Sb px 20 -0.241425 1 Sb py - 17 0.220352 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-3.385429D-02 - MO Center= -4.3D-16, 3.8D-16, -4.7D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -0.583172 1 Sb pz 18 0.532270 1 Sb pz - 15 -0.315550 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.695864D-01 - MO Center= -3.3D-14, -2.5D-14, -1.5D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.349803 1 Sb s 5 -1.876138 1 Sb s - 34 -1.398839 1 Sb dxx 37 -1.398839 1 Sb dyy - 39 -1.398839 1 Sb dzz 28 -0.546774 1 Sb dxx - 31 -0.546774 1 Sb dyy 33 -0.546774 1 Sb dzz - 4 -0.439816 1 Sb s 3 -0.347509 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.416068D-01 - MO Center= -3.6D-15, 1.3D-14, 5.1D-16, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.330791 1 Sb py 20 1.183023 1 Sb py - 14 -0.484915 1 Sb py 16 -0.395846 1 Sb px - 19 -0.351892 1 Sb px 11 0.210781 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.416068D-01 - MO Center= 3.2D-14, 9.9D-15, -7.3D-15, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.297114 1 Sb px 19 1.153085 1 Sb px - 13 -0.472644 1 Sb px 17 0.385294 1 Sb py - 20 0.342511 1 Sb py 18 -0.311046 1 Sb pz - 21 -0.276508 1 Sb pz 10 0.205446 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.416068D-01 - MO Center= 5.7D-15, 1.7D-15, 2.3D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.353126 1 Sb pz 21 1.202878 1 Sb pz - 15 -0.493054 1 Sb pz 16 0.297501 1 Sb px - 19 0.264467 1 Sb px 12 0.214318 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 4.000204D-01 - MO Center= 2.3D-16, -2.5D-16, -3.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.578554 1 Sb dxz 38 -0.876425 1 Sb dyz - 30 -0.482541 1 Sb dxz 32 0.267910 1 Sb dyz - 24 0.160237 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 4.000204D-01 - MO Center= 7.4D-17, 3.7D-16, -3.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.422262 1 Sb dxy 38 -0.950902 1 Sb dyz - 36 -0.579851 1 Sb dxz 29 -0.434765 1 Sb dxy - 32 0.290677 1 Sb dyz 30 0.177252 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 4.000204D-01 - MO Center= -2.3D-16, 3.9D-16, 9.2D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.261323 1 Sb dyz 35 1.112260 1 Sb dxy - 36 0.659706 1 Sb dxz 32 -0.385568 1 Sb dyz - 29 -0.340002 1 Sb dxy 30 -0.201663 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 4.000204D-01 - MO Center= 9.8D-16, -1.9D-15, -2.5D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.995571 1 Sb dxx 37 -0.766944 1 Sb dyy - 28 -0.304332 1 Sb dxx 31 0.234444 1 Sb dyy - 39 -0.228627 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 4.000204D-01 - MO Center= 1.4D-16, 3.2D-16, 2.8D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.017589 1 Sb dzz 37 -0.706791 1 Sb dyy - 33 -0.311062 1 Sb dzz 34 -0.310798 1 Sb dxx - 31 0.216056 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 9.001695D-01 - MO Center= 2.2D-16, 4.5D-16, 3.5D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.545973 1 Sb s 34 -2.572305 1 Sb dxx - 37 -2.572305 1 Sb dyy 39 -2.572305 1 Sb dzz - 28 -1.141889 1 Sb dxx 31 -1.141889 1 Sb dyy - 33 -1.141889 1 Sb dzz 5 0.995406 1 Sb s - 4 -0.709650 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 9 8 12 - overlap 1.000 1.000 0.835 0.820 0.986 1.000 0.701 0.860 0.787 0.810 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 10 13 14 15 17 16 18 19 21 - overlap 0.753 0.922 0.955 0.952 1.000 0.914 0.993 0.918 0.975 0.983 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 23 22 24 25 26 27 28 29 30 - overlap 0.985 0.985 0.986 1.000 0.886 0.751 0.784 0.999 0.903 0.871 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 33 34 32 36 35 37 38 39 - overlap 0.839 0.730 0.718 0.987 0.986 0.986 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7512 (Exact = 3.7500) - - - Task times cpu: 19.3s wall: 19.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN3 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 650.8 - Time prior to 1st pass: 650.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6317.5198573728 -6.32D+03 1.19D-02 1.82D-02 653.8 - 3.79D-03 7.09D-03 - d= 0,ls=0.0,diis 2 -6317.5375416217 -1.77D-02 2.83D-03 1.88D-03 656.7 - 1.45D-03 5.98D-04 - d= 0,ls=0.0,diis 3 -6317.5387466480 -1.21D-03 1.60D-03 1.53D-04 659.7 - 9.61D-04 5.08D-05 - d= 0,ls=0.0,diis 4 -6317.5389514925 -2.05D-04 2.21D-04 1.95D-06 662.6 - 3.28D-04 4.65D-06 - d= 0,ls=0.0,diis 5 -6317.5389579000 -6.41D-06 2.91D-05 5.88D-08 665.5 - 7.14D-05 1.65D-07 - d= 0,ls=0.0,diis 6 -6317.5389580759 -1.76D-07 1.66D-06 7.25D-10 668.4 - 1.28D-06 3.90D-11 - - - Total DFT energy = -6317.538958075913 - One electron energy = -8693.507801099056 - Coulomb energy = 2544.483737793779 - Exchange-Corr. energy = -168.514894770635 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000055754 - - Total iterative time = 17.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.091363D+01 - MO Center= 7.8D-18, 3.4D-18, -1.1D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.840837 1 Sb dxx 27 -0.829101 1 Sb dzz - 24 -0.399886 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-6.149335D+00 - MO Center= 1.2D-16, -3.8D-17, 4.1D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.191328 1 Sb s 3 0.701198 1 Sb s - 2 -0.260039 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.531961D+00 - MO Center= -1.1D-16, 2.0D-16, -2.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.170125 1 Sb pz 12 -0.689583 1 Sb pz - 9 -0.201528 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.531961D+00 - MO Center= 4.5D-16, 8.6D-16, 2.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.171218 1 Sb py 11 -0.690228 1 Sb py - 8 -0.201716 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.531961D+00 - MO Center= 4.6D-16, 2.7D-17, 3.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.170286 1 Sb px 10 -0.689678 1 Sb px - 7 -0.201555 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.763300D+00 - MO Center= -3.8D-17, -3.1D-16, 3.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.830877 1 Sb dyz 26 -0.669698 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.763300D+00 - MO Center= 2.6D-16, -8.5D-17, -6.1D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.759048 1 Sb dxz 24 -0.643425 1 Sb dxz - 31 -0.287889 1 Sb dyy 28 0.203680 1 Sb dxx - 32 0.154026 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.763300D+00 - MO Center= 2.8D-16, -7.5D-16, -8.0D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.972166 1 Sb dyy 28 -0.739187 1 Sb dxx - 30 0.513342 1 Sb dxz 25 -0.355599 1 Sb dyy - 22 0.270380 1 Sb dxx 33 -0.232979 1 Sb dzz - 24 -0.187770 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.763300D+00 - MO Center= -3.6D-16, 1.1D-17, 2.4D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.832295 1 Sb dxy 23 -0.670217 1 Sb dxy - - Vector 23 Occ=1.000000D+00 E=-1.763300D+00 - MO Center= -3.7D-16, 5.0D-18, 4.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.032956 1 Sb dzz 28 -0.732247 1 Sb dxx - 27 -0.377835 1 Sb dzz 31 -0.300709 1 Sb dyy - 22 0.267841 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-7.345959D-01 - MO Center= -1.7D-16, -5.2D-16, 7.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.671832 1 Sb s 6 0.437317 1 Sb s - 4 0.430984 1 Sb s 3 0.225912 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.665988D-01 - MO Center= -9.5D-17, 3.1D-16, -5.3D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.911376 1 Sb pz 15 -0.450681 1 Sb pz - 21 -0.218494 1 Sb pz 12 0.202114 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-3.665988D-01 - MO Center= 5.3D-17, 2.3D-16, -5.6D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.911875 1 Sb py 14 -0.450928 1 Sb py - 20 -0.218614 1 Sb py 11 0.202225 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-3.665988D-01 - MO Center= -1.3D-15, -3.5D-15, -6.7D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.910723 1 Sb px 13 -0.450358 1 Sb px - 19 -0.218338 1 Sb px 10 0.201970 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.694525D-01 - MO Center= 2.3D-14, 4.7D-15, 3.2D-14, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.184882 1 Sb s 5 -1.895200 1 Sb s - 34 -1.319206 1 Sb dxx 37 -1.319206 1 Sb dyy - 39 -1.319206 1 Sb dzz 28 -0.512513 1 Sb dxx - 31 -0.512513 1 Sb dyy 33 -0.512513 1 Sb dzz - 4 -0.411206 1 Sb s 3 -0.344469 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.051806D-01 - MO Center= 3.7D-16, 5.3D-16, -2.3D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.303996 1 Sb pz 18 1.133663 1 Sb pz - 15 -0.378370 1 Sb pz 19 -0.270037 1 Sb px - 20 0.238292 1 Sb py 16 -0.234764 1 Sb px - 17 0.207165 1 Sb py 12 0.162573 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.051806D-01 - MO Center= 4.7D-16, 7.5D-16, 1.1D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.323821 1 Sb py 17 1.150899 1 Sb py - 14 -0.384122 1 Sb py 21 -0.261693 1 Sb pz - 18 -0.227510 1 Sb pz 11 0.165045 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.051806D-01 - MO Center= -2.5D-14, 1.2D-14, 6.8D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.322144 1 Sb px 16 1.149441 1 Sb px - 13 -0.383636 1 Sb px 21 0.247426 1 Sb pz - 18 0.215106 1 Sb pz 10 0.164836 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.246786D-01 - MO Center= 1.7D-15, 3.8D-15, -5.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.762189 1 Sb dxy 29 -0.562930 1 Sb dxy - 38 -0.388598 1 Sb dyz 23 0.187827 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 3.246786D-01 - MO Center= -1.6D-16, -1.7D-14, -4.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.704337 1 Sb dyz 32 -0.544449 1 Sb dyz - 36 -0.481790 1 Sb dxz 35 0.354384 1 Sb dxy - 26 0.181661 1 Sb dyz 30 0.153908 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 3.246786D-01 - MO Center= -1.3D-16, -9.5D-16, -1.3D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.739022 1 Sb dxz 30 -0.555529 1 Sb dxz - 38 0.454644 1 Sb dyz 24 0.185358 1 Sb dxz - 35 0.177703 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.246786D-01 - MO Center= 1.2D-16, 5.7D-18, -2.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.905557 1 Sb dzz 34 0.900656 1 Sb dxx - 33 0.289279 1 Sb dzz 28 -0.287714 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 3.246786D-01 - MO Center= -4.9D-16, 9.1D-16, -9.2D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.042817 1 Sb dyy 34 -0.525653 1 Sb dxx - 39 -0.517164 1 Sb dzz 31 -0.333127 1 Sb dyy - 28 0.167919 1 Sb dxx 33 0.165208 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 8.897041D-01 - MO Center= -1.3D-16, -1.7D-16, -1.4D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.696424 1 Sb s 34 -2.604864 1 Sb dxx - 37 -2.604864 1 Sb dyy 39 -2.604864 1 Sb dzz - 28 -1.132901 1 Sb dxx 31 -1.132901 1 Sb dyy - 33 -1.132901 1 Sb dzz 5 0.920933 1 Sb s - 4 -0.675677 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.091015D+01 - MO Center= 2.4D-17, 2.6D-17, 1.2D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 -0.870963 1 Sb dzz 25 0.833871 1 Sb dyy - 24 -0.187083 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-6.133525D+00 - MO Center= 2.8D-16, -1.2D-16, 2.5D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.176465 1 Sb s 3 0.699822 1 Sb s - 2 -0.259701 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.513701D+00 - MO Center= 1.8D-16, -1.4D-16, 3.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.027832 1 Sb pz 12 -0.605843 1 Sb pz - 14 0.560936 1 Sb py 11 -0.330637 1 Sb py - 9 -0.177074 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.513701D+00 - MO Center= 1.3D-16, -8.7D-18, -2.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.028088 1 Sb py 11 -0.605994 1 Sb py - 15 -0.561084 1 Sb pz 12 0.330724 1 Sb pz - 8 -0.177118 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.513701D+00 - MO Center= -5.6D-16, 4.9D-16, 4.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.170934 1 Sb px 10 -0.690193 1 Sb px - 7 -0.201728 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.750202D+00 - MO Center= -4.1D-16, -1.6D-16, -3.6D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.726390 1 Sb dxz 32 0.650138 1 Sb dyz - 24 -0.631202 1 Sb dxz 26 -0.237703 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.750202D+00 - MO Center= -2.9D-17, 1.3D-16, -1.1D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.004922 1 Sb dyy 28 -0.797980 1 Sb dxx - 25 -0.367419 1 Sb dyy 22 0.291757 1 Sb dxx - 33 -0.206942 1 Sb dzz 32 -0.190850 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.750202D+00 - MO Center= 2.8D-16, -5.6D-16, -1.8D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.711163 1 Sb dyz 30 -0.652081 1 Sb dxz - 26 -0.625634 1 Sb dyz 24 0.238413 1 Sb dxz - 29 -0.202933 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.750202D+00 - MO Center= -4.0D-16, -3.6D-16, -3.5D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.834768 1 Sb dxy 23 -0.670826 1 Sb dxy - 32 0.175573 1 Sb dyz - - Vector 23 Occ=1.000000D+00 E=-1.750202D+00 - MO Center= -8.1D-17, 4.1D-17, 2.6D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.045769 1 Sb dzz 28 -0.700913 1 Sb dxx - 27 -0.382353 1 Sb dzz 31 -0.344856 1 Sb dyy - 22 0.256267 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-5.307162D-01 - MO Center= 1.7D-15, 2.6D-15, 2.8D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.615445 1 Sb s 6 0.538885 1 Sb s - 4 0.488481 1 Sb s 3 0.225223 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-3.380883D-02 - MO Center= -3.3D-16, 9.9D-16, -5.8D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -0.586358 1 Sb pz 18 0.534764 1 Sb pz - 15 -0.317079 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-3.380883D-02 - MO Center= 1.2D-15, -2.1D-15, -2.5D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -0.594677 1 Sb py 17 0.542351 1 Sb py - 14 -0.321578 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-3.380883D-02 - MO Center= -6.6D-16, 1.9D-18, 6.2D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.587631 1 Sb px 16 0.535925 1 Sb px - 13 -0.317767 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.695564D-01 - MO Center= -1.7D-13, -1.9D-13, 9.2D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.350028 1 Sb s 5 -1.876114 1 Sb s - 34 -1.398964 1 Sb dxx 37 -1.398964 1 Sb dyy - 39 -1.398964 1 Sb dzz 28 -0.546851 1 Sb dxx - 31 -0.546851 1 Sb dyy 33 -0.546851 1 Sb dzz - 4 -0.439930 1 Sb s 3 -0.347527 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.416661D-01 - MO Center= -4.9D-15, -8.4D-15, -3.0D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.342431 1 Sb pz 21 1.193196 1 Sb pz - 15 -0.489174 1 Sb pz 17 0.334778 1 Sb py - 20 0.297562 1 Sb py 12 0.212633 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.416661D-01 - MO Center= -2.2D-14, 1.7D-13, -4.2D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.339907 1 Sb py 20 1.190953 1 Sb py - 14 -0.488255 1 Sb py 18 -0.318765 1 Sb pz - 21 -0.283329 1 Sb pz 11 0.212233 1 Sb py - 16 -0.176052 1 Sb px 19 -0.156481 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.416661D-01 - MO Center= 1.9D-13, 2.1D-14, -2.3D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.372299 1 Sb px 19 1.219743 1 Sb px - 13 -0.500058 1 Sb px 10 0.217363 1 Sb px - 18 -0.155644 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 4.000852D-01 - MO Center= -5.1D-16, 1.6D-15, 5.1D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.480679 1 Sb dxy 38 1.000038 1 Sb dyz - 29 -0.452609 1 Sb dxy 32 -0.305689 1 Sb dyz - 36 -0.266055 1 Sb dxz 23 0.150297 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 4.000852D-01 - MO Center= 1.1D-15, -2.4D-15, -7.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.304157 1 Sb dyz 35 -1.012520 1 Sb dxy - 36 -0.732972 1 Sb dxz 32 -0.398651 1 Sb dyz - 29 0.309504 1 Sb dxy 30 0.224053 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 4.000852D-01 - MO Center= 1.1D-15, 9.0D-16, 3.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.629490 1 Sb dxz 38 0.749913 1 Sb dyz - 30 -0.498097 1 Sb dxz 32 -0.229231 1 Sb dyz - 35 -0.213691 1 Sb dxy 24 0.165402 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 4.000852D-01 - MO Center= -4.4D-16, -5.7D-16, -6.8D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.042750 1 Sb dzz 34 -0.539332 1 Sb dxx - 37 -0.503418 1 Sb dyy 33 -0.318744 1 Sb dzz - 28 0.164861 1 Sb dxx 31 0.153883 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 4.000852D-01 - MO Center= -3.8D-16, -6.2D-16, 1.8D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 -0.913415 1 Sb dyy 34 0.892680 1 Sb dxx - 31 0.279210 1 Sb dyy 28 -0.272872 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 9.002023D-01 - MO Center= 2.3D-15, 2.4D-15, -9.8D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.545744 1 Sb s 34 -2.572249 1 Sb dxx - 37 -2.572249 1 Sb dyy 39 -2.572249 1 Sb dzz - 28 -1.141883 1 Sb dxx 31 -1.141883 1 Sb dyy - 33 -1.141883 1 Sb dzz 5 0.995503 1 Sb s - 4 -0.709664 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 4 6 9 7 8 10 - overlap 1.000 1.000 0.697 0.825 0.716 1.000 0.628 0.725 0.854 0.972 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 16 17 18 21 19 - overlap 0.762 0.741 0.824 0.788 1.000 0.870 0.870 1.000 0.948 0.904 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 25 26 27 28 29 30 - overlap 0.946 0.989 0.995 1.000 0.920 0.946 0.925 0.999 0.918 0.956 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 32 32 34 35 36 37 38 39 - overlap 0.917 0.687 0.722 0.961 0.878 0.878 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7512 (Exact = 3.7500) - - - Task times cpu: 19.4s wall: 19.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN4 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 670.2 - Time prior to 1st pass: 670.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6317.5206699341 -6.32D+03 1.19D-02 1.82D-02 673.2 - 3.75D-03 7.13D-03 - d= 0,ls=0.0,diis 2 -6317.5384116326 -1.77D-02 2.84D-03 1.89D-03 676.1 - 1.46D-03 6.00D-04 - d= 0,ls=0.0,diis 3 -6317.5396241973 -1.21D-03 1.60D-03 1.53D-04 679.0 - 9.53D-04 5.08D-05 - d= 0,ls=0.0,diis 4 -6317.5398288049 -2.05D-04 2.18D-04 1.92D-06 681.9 - 3.15D-04 4.50D-06 - d= 0,ls=0.0,diis 5 -6317.5398349666 -6.16D-06 2.84D-05 5.70D-08 684.8 - 6.77D-05 1.57D-07 - d= 0,ls=0.0,diis 6 -6317.5398351324 -1.66D-07 1.65D-06 7.07D-10 687.7 - 1.25D-06 3.78D-11 - - - Total DFT energy = -6317.539835132437 - One electron energy = -8693.510138351363 - Coulomb energy = 2544.486185347442 - Exchange-Corr. energy = -168.515882128517 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000055643 - - Total iterative time = 17.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.091357D+01 - MO Center= 2.3D-17, 4.2D-17, -7.2D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.954061 1 Sb dzz 25 -0.706066 1 Sb dyy - 22 -0.247995 1 Sb dxx 24 -0.155078 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-6.149297D+00 - MO Center= 2.1D-17, -5.6D-17, -1.9D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.191329 1 Sb s 3 0.701197 1 Sb s - 2 -0.260038 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.531932D+00 - MO Center= -6.0D-17, 1.5D-16, 2.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.112758 1 Sb pz 12 -0.655776 1 Sb pz - 13 -0.365631 1 Sb px 10 0.215476 1 Sb px - 9 -0.191648 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.531932D+00 - MO Center= -1.5D-16, 3.8D-16, -2.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.091823 1 Sb px 10 -0.643439 1 Sb px - 15 0.361551 1 Sb pz 14 0.222071 1 Sb py - 12 -0.213071 1 Sb pz 7 -0.188042 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.531932D+00 - MO Center= -1.4D-17, -6.1D-16, -2.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.150044 1 Sb py 11 -0.677750 1 Sb py - 13 -0.215287 1 Sb px 8 -0.198069 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.763304D+00 - MO Center= -1.5D-15, -1.1D-16, -3.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.914577 1 Sb dxx 32 -0.873214 1 Sb dyz - 31 -0.530478 1 Sb dyy 33 -0.384098 1 Sb dzz - 22 -0.334534 1 Sb dxx 26 0.319405 1 Sb dyz - 29 -0.311512 1 Sb dxy 25 0.194039 1 Sb dyy - - Vector 20 Occ=1.000000D+00 E=-1.763304D+00 - MO Center= -2.1D-16, 7.7D-18, 2.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.793723 1 Sb dxz 24 -0.656109 1 Sb dxz - 32 -0.322379 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.763304D+00 - MO Center= 1.7D-16, -6.0D-17, 9.1D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.523958 1 Sb dyz 26 -0.557434 1 Sb dyz - 28 0.512003 1 Sb dxx 30 0.411107 1 Sb dxz - 29 0.318680 1 Sb dxy 31 -0.309410 1 Sb dyy - 33 -0.202593 1 Sb dzz 22 -0.187281 1 Sb dxx - 24 -0.150375 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.763304D+00 - MO Center= -4.7D-16, 5.7D-16, 1.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.781720 1 Sb dxy 23 -0.651719 1 Sb dxy - 32 -0.448360 1 Sb dyz 26 0.164001 1 Sb dyz - - Vector 23 Occ=1.000000D+00 E=-1.763304D+00 - MO Center= -5.7D-17, -3.3D-16, 1.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.968289 1 Sb dzz 31 -0.863730 1 Sb dyy - 27 -0.354181 1 Sb dzz 25 0.315935 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-7.349476D-01 - MO Center= -1.6D-15, -2.3D-15, -2.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.671984 1 Sb s 6 0.436905 1 Sb s - 4 0.430754 1 Sb s 3 0.225905 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.669571D-01 - MO Center= 1.6D-16, 1.3D-16, 2.1D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.854516 1 Sb px 13 -0.422546 1 Sb px - 17 -0.330769 1 Sb py 19 -0.204616 1 Sb px - 10 0.189497 1 Sb px 14 0.163560 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-3.669571D-01 - MO Center= 1.8D-15, 1.8D-15, -2.1D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.821850 1 Sb pz 15 -0.406393 1 Sb pz - 17 -0.388195 1 Sb py 21 -0.196794 1 Sb pz - 14 0.191957 1 Sb py 12 0.182253 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-3.669571D-01 - MO Center= 3.0D-15, 1.6D-15, 4.4D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.761892 1 Sb py 18 0.405177 1 Sb pz - 14 -0.376745 1 Sb py 16 0.309733 1 Sb px - 15 -0.200354 1 Sb pz 20 -0.182437 1 Sb py - 11 0.168957 1 Sb py 13 -0.153158 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.692669D-01 - MO Center= -5.2D-14, -5.7D-14, -9.2D-14, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.184537 1 Sb s 5 -1.895331 1 Sb s - 34 -1.319029 1 Sb dxx 37 -1.319029 1 Sb dyy - 39 -1.319029 1 Sb dzz 28 -0.512327 1 Sb dxx - 31 -0.512327 1 Sb dyy 33 -0.512327 1 Sb dzz - 4 -0.410930 1 Sb s 3 -0.344445 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.050068D-01 - MO Center= 2.1D-14, 7.3D-15, -8.6D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.232015 1 Sb px 16 1.070922 1 Sb px - 21 -0.510726 1 Sb pz 18 -0.443946 1 Sb pz - 13 -0.357413 1 Sb px 20 0.226937 1 Sb py - 17 0.197264 1 Sb py 10 0.153569 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.050068D-01 - MO Center= 4.1D-15, 4.4D-14, -1.3D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.329345 1 Sb py 17 1.155525 1 Sb py - 14 -0.385649 1 Sb py 19 -0.250694 1 Sb px - 16 -0.217914 1 Sb px 11 0.165701 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.050068D-01 - MO Center= 1.1D-13, 3.3D-14, 1.3D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.252663 1 Sb pz 18 1.088870 1 Sb pz - 19 0.499494 1 Sb px 16 0.434182 1 Sb px - 15 -0.363403 1 Sb pz 12 0.156143 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.243248D-01 - MO Center= -7.5D-14, -3.4D-14, -1.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.206671 1 Sb dxz 38 1.017817 1 Sb dyz - 35 -0.877761 1 Sb dxy 30 -0.385523 1 Sb dxz - 32 -0.325185 1 Sb dyz 29 0.280438 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 3.243248D-01 - MO Center= 1.0D-16, 4.9D-15, 1.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.325054 1 Sb dyz 35 1.203317 1 Sb dxy - 32 -0.423345 1 Sb dyz 29 -0.384451 1 Sb dxy - 36 -0.242350 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 3.243248D-01 - MO Center= -7.2D-15, -4.2D-16, -3.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.322000 1 Sb dxz 35 1.021781 1 Sb dxy - 38 -0.686115 1 Sb dyz 30 -0.422369 1 Sb dxz - 29 -0.326452 1 Sb dxy 32 0.219209 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.243248D-01 - MO Center= -4.9D-16, 1.7D-15, -2.3D-18, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 -0.906992 1 Sb dyy 34 0.899189 1 Sb dxx - 31 0.289777 1 Sb dyy 28 -0.287284 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 3.243248D-01 - MO Center= 1.3D-16, 4.1D-16, 2.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.042799 1 Sb dzz 34 -0.528157 1 Sb dxx - 37 -0.514642 1 Sb dyy 33 -0.333167 1 Sb dzz - 28 0.168742 1 Sb dxx 31 0.164424 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 8.894683D-01 - MO Center= 2.6D-16, 3.8D-16, 4.5D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.696767 1 Sb s 34 -2.604965 1 Sb dxx - 37 -2.604965 1 Sb dyy 39 -2.604965 1 Sb dzz - 28 -1.133030 1 Sb dxx 31 -1.133030 1 Sb dyy - 33 -1.133030 1 Sb dzz 5 0.920962 1 Sb s - 4 -0.675847 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.091010D+01 - MO Center= -9.5D-17, 3.3D-16, 7.1D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.970880 1 Sb dzz 25 -0.657063 1 Sb dyy - 22 -0.313817 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-6.133476D+00 - MO Center= 1.8D-16, -2.1D-16, -1.2D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.176448 1 Sb s 3 0.699822 1 Sb s - 2 -0.259701 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.513650D+00 - MO Center= 2.8D-16, 4.3D-17, 1.3D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.169019 1 Sb pz 12 -0.689063 1 Sb pz - 9 -0.201397 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.513650D+00 - MO Center= 1.9D-16, -4.3D-16, -6.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.145485 1 Sb px 10 -0.675192 1 Sb px - 14 0.234338 1 Sb py 7 -0.197343 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.513650D+00 - MO Center= -2.5D-16, 4.6D-16, 1.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.147036 1 Sb py 11 -0.676106 1 Sb py - 13 -0.235926 1 Sb px 8 -0.197610 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.750111D+00 - MO Center= -6.9D-17, 3.5D-17, 3.7D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.835321 1 Sb dxz 24 -0.671028 1 Sb dxz - 29 0.156189 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.750111D+00 - MO Center= 5.3D-17, 3.0D-16, 3.2D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.838721 1 Sb dyz 26 -0.672271 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.750111D+00 - MO Center= 7.1D-16, 2.3D-15, 2.2D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.002816 1 Sb dxx 31 -0.805302 1 Sb dyy - 22 -0.366648 1 Sb dxx 25 0.294434 1 Sb dyy - 33 -0.197514 1 Sb dzz - - Vector 22 Occ=1.000000D+00 E=-1.750111D+00 - MO Center= 7.0D-17, 3.3D-16, -3.3D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.839470 1 Sb dxy 23 -0.672545 1 Sb dxy - 30 -0.163227 1 Sb dxz - - Vector 23 Occ=1.000000D+00 E=-1.750111D+00 - MO Center= 9.0D-17, -1.2D-15, -1.9D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.046992 1 Sb dzz 31 -0.695776 1 Sb dyy - 27 -0.382800 1 Sb dzz 28 -0.351216 1 Sb dxx - 25 0.254389 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-5.302405D-01 - MO Center= 1.4D-15, -3.0D-15, -3.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.614446 1 Sb s 6 0.541612 1 Sb s - 4 0.488651 1 Sb s 3 0.225095 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-3.382350D-02 - MO Center= -2.6D-15, -6.5D-15, -1.3D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.598992 1 Sb pz 18 -0.539618 1 Sb pz - 15 0.320788 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-3.382350D-02 - MO Center= -3.3D-15, -4.0D-16, -2.5D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.509298 1 Sb px 16 -0.458815 1 Sb px - 20 0.315377 1 Sb py 17 -0.284116 1 Sb py - 13 0.272753 1 Sb px 14 0.168899 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-3.382350D-02 - MO Center= 8.4D-16, -3.2D-15, -9.0D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.509620 1 Sb py 17 -0.459105 1 Sb py - 19 -0.315306 1 Sb px 16 0.284052 1 Sb px - 14 0.272925 1 Sb py 13 -0.168861 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.690194D-01 - MO Center= 3.8D-14, -9.7D-14, 2.2D-15, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.353452 1 Sb s 5 -1.875428 1 Sb s - 34 -1.400702 1 Sb dxx 37 -1.400702 1 Sb dyy - 39 -1.400702 1 Sb dzz 28 -0.547973 1 Sb dxx - 31 -0.547973 1 Sb dyy 33 -0.547973 1 Sb dzz - 4 -0.441337 1 Sb s 3 -0.347674 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.410695D-01 - MO Center= -1.4D-14, -3.5D-15, 3.7D-16, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.355798 1 Sb px 19 1.202283 1 Sb px - 13 -0.494355 1 Sb px 17 0.304210 1 Sb py - 20 0.269765 1 Sb py 10 0.214899 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.410695D-01 - MO Center= -4.6D-15, 2.1D-14, -4.2D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.235521 1 Sb pz 21 1.095625 1 Sb pz - 17 -0.627357 1 Sb py 20 -0.556322 1 Sb py - 15 -0.450499 1 Sb pz 14 0.228749 1 Sb py - 12 0.195835 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 2.410695D-01 - MO Center= -1.9D-14, 8.0D-14, 4.3D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.202428 1 Sb py 20 1.066279 1 Sb py - 18 0.635782 1 Sb pz 21 0.563794 1 Sb pz - 14 -0.438433 1 Sb py 16 -0.286184 1 Sb px - 19 -0.253780 1 Sb px 15 -0.231821 1 Sb pz - 11 0.190590 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 4.004433D-01 - MO Center= -1.3D-15, 2.7D-15, -5.8D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.708460 1 Sb dxy 38 0.575678 1 Sb dyz - 29 -0.522155 1 Sb dxy 32 -0.175944 1 Sb dyz - 23 0.173388 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 4.004433D-01 - MO Center= -2.0D-15, 2.2D-15, 1.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.289075 1 Sb dxz 38 -1.170715 1 Sb dyz - 35 0.480607 1 Sb dxy 30 -0.393979 1 Sb dxz - 32 0.357804 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 4.004433D-01 - MO Center= 4.9D-15, 4.6D-15, -6.9D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.260368 1 Sb dxz 38 1.249517 1 Sb dyz - 30 -0.385205 1 Sb dxz 32 -0.381888 1 Sb dyz - 35 -0.336826 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 4.004433D-01 - MO Center= 2.8D-15, -6.0D-16, -1.6D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.982426 1 Sb dxx 37 -0.794441 1 Sb dyy - 28 -0.300258 1 Sb dxx 31 0.242804 1 Sb dyy - 39 -0.187985 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 4.004433D-01 - MO Center= -7.4D-16, 1.5D-16, 1.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.025875 1 Sb dzz 37 -0.675737 1 Sb dyy - 34 -0.350138 1 Sb dxx 33 -0.313537 1 Sb dzz - 31 0.206525 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 9.001492D-01 - MO Center= -4.3D-16, 1.2D-15, -5.8D-17, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.542617 1 Sb s 34 -2.571516 1 Sb dxx - 37 -2.571516 1 Sb dyy 39 -2.571516 1 Sb dzz - 28 -1.141911 1 Sb dxx 31 -1.141911 1 Sb dyy - 33 -1.141911 1 Sb dzz 5 0.996922 1 Sb s - 4 -0.710074 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 3 6 9 7 8 11 - overlap 1.000 1.000 0.840 0.724 0.612 1.000 0.777 0.879 0.898 0.817 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 10 13 14 15 16 17 18 21 19 - overlap 0.744 0.868 0.978 0.992 1.000 0.931 0.931 0.999 0.867 0.979 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 27 25 26 28 29 31 - overlap 0.874 0.959 0.970 1.000 0.763 0.864 0.707 0.999 0.877 0.846 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 34 32 33 35 36 37 38 39 - overlap 0.782 0.946 0.872 0.919 0.982 0.982 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7513 (Exact = 3.7500) - - - Task times cpu: 19.3s wall: 19.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VWN5 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 689.5 - Time prior to 1st pass: 689.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6317.5200057436 -6.32D+03 1.19D-02 1.82D-02 692.4 - 3.78D-03 7.10D-03 - d= 0,ls=0.0,diis 2 -6317.5377057476 -1.77D-02 2.83D-03 1.88D-03 695.3 - 1.45D-03 5.99D-04 - d= 0,ls=0.0,diis 3 -6317.5389129534 -1.21D-03 1.60D-03 1.53D-04 698.2 - 9.61D-04 5.09D-05 - d= 0,ls=0.0,diis 4 -6317.5391179629 -2.05D-04 2.20D-04 1.95D-06 701.1 - 3.26D-04 4.63D-06 - d= 0,ls=0.0,diis 5 -6317.5391243355 -6.37D-06 2.90D-05 5.86D-08 704.0 - 7.07D-05 1.63D-07 - d= 0,ls=0.0,diis 6 -6317.5391245096 -1.74D-07 1.66D-06 7.22D-10 706.9 - 1.27D-06 3.87D-11 - - - Total DFT energy = -6317.539124509622 - One electron energy = -8693.508784418384 - Coulomb energy = 2544.484758343766 - Exchange-Corr. energy = -168.515098435004 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000055718 - - Total iterative time = 17.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.091360D+01 - MO Center= -4.6D-16, -2.5D-16, 8.7D-18, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.953435 1 Sb dxx 25 -0.715509 1 Sb dyy - 27 -0.237926 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-6.149318D+00 - MO Center= -6.5D-17, 8.4D-18, 3.1D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.191329 1 Sb s 3 0.701198 1 Sb s - 2 -0.260039 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.531947D+00 - MO Center= 1.9D-16, -2.1D-16, 5.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.033346 1 Sb pz 12 -0.608976 1 Sb pz - 14 -0.509818 1 Sb py 11 0.300448 1 Sb py - 13 0.210728 1 Sb px 9 -0.177971 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.531947D+00 - MO Center= -3.3D-16, 9.5D-17, 1.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.107421 1 Sb px 10 -0.652631 1 Sb px - 15 -0.324806 1 Sb pz 14 -0.200607 1 Sb py - 7 -0.190728 1 Sb px 12 0.191416 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.531947D+00 - MO Center= 1.5D-17, -7.0D-16, -4.6D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.035358 1 Sb py 11 -0.610162 1 Sb py - 15 0.445893 1 Sb pz 13 0.318333 1 Sb px - 12 -0.262776 1 Sb pz 10 -0.187602 1 Sb px - 8 -0.178317 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.763294D+00 - MO Center= -9.0D-18, -1.8D-16, 3.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.747721 1 Sb dyz 26 -0.639281 1 Sb dyz - 29 -0.483476 1 Sb dxy 30 -0.320058 1 Sb dxz - 23 0.176846 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.763294D+00 - MO Center= 1.3D-16, 1.3D-16, 3.0D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.763763 1 Sb dxy 23 -0.645149 1 Sb dxy - 32 0.511520 1 Sb dyz 26 -0.187104 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.763294D+00 - MO Center= -2.0D-16, -4.4D-17, 1.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.805926 1 Sb dxz 24 -0.660572 1 Sb dxz - 32 0.272203 1 Sb dyz 29 -0.209955 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.763294D+00 - MO Center= 1.8D-16, 6.3D-17, 1.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.049228 1 Sb dxx 31 -0.663346 1 Sb dyy - 33 -0.385882 1 Sb dzz 22 -0.383787 1 Sb dxx - 25 0.242639 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.763294D+00 - MO Center= -5.0D-18, 7.4D-17, -6.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.990221 1 Sb dzz 31 -0.829327 1 Sb dyy - 27 -0.362203 1 Sb dzz 25 0.303351 1 Sb dyy - 28 -0.160894 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-7.346694D-01 - MO Center= -2.9D-16, -9.2D-16, -4.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.671891 1 Sb s 6 0.437199 1 Sb s - 4 0.430929 1 Sb s 3 0.225914 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.666692D-01 - MO Center= 2.5D-15, -5.5D-16, 6.6D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.823295 1 Sb px 13 -0.407118 1 Sb px - 18 0.381288 1 Sb pz 19 -0.197301 1 Sb px - 15 -0.188547 1 Sb pz 10 0.182578 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-3.666692D-01 - MO Center= 2.4D-15, 1.2D-15, -4.4D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.685298 1 Sb pz 17 -0.466264 1 Sb py - 16 -0.391549 1 Sb px 15 -0.338879 1 Sb pz - 14 0.230567 1 Sb py 13 0.193621 1 Sb px - 21 -0.164230 1 Sb pz 12 0.151975 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-3.666692D-01 - MO Center= -2.6D-15, 2.4D-15, 1.4D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.778327 1 Sb py 18 0.474692 1 Sb pz - 14 -0.384882 1 Sb py 15 -0.234735 1 Sb pz - 20 -0.186524 1 Sb py 11 0.172606 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.694285D-01 - MO Center= 9.3D-14, -2.3D-14, -2.9D-14, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.184802 1 Sb s 5 -1.895222 1 Sb s - 34 -1.319163 1 Sb dxx 37 -1.319163 1 Sb dyy - 39 -1.319163 1 Sb dzz 28 -0.512473 1 Sb dxx - 31 -0.512473 1 Sb dyy 33 -0.512473 1 Sb dzz - 4 -0.411143 1 Sb s 3 -0.344462 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.051537D-01 - MO Center= -1.0D-15, -3.5D-15, 5.6D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.308900 1 Sb pz 18 1.137871 1 Sb pz - 15 -0.379768 1 Sb pz 19 0.287426 1 Sb px - 16 0.249869 1 Sb px 20 -0.185219 1 Sb py - 12 0.163174 1 Sb pz 17 -0.161017 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.051537D-01 - MO Center= -9.3D-14, 3.8D-14, 2.2D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.258276 1 Sb px 16 1.093862 1 Sb px - 20 -0.372343 1 Sb py 13 -0.365080 1 Sb px - 21 -0.328999 1 Sb pz 17 -0.323690 1 Sb py - 18 -0.286010 1 Sb pz 10 0.156863 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.051537D-01 - MO Center= -1.9D-14, -8.5D-15, 2.7D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.287320 1 Sb py 17 1.119111 1 Sb py - 19 0.405297 1 Sb px 14 -0.373507 1 Sb py - 16 0.352338 1 Sb px 11 0.160484 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.246141D-01 - MO Center= -1.1D-15, 1.7D-15, -1.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.257454 1 Sb dxz 38 -1.164760 1 Sb dyz - 35 -0.569749 1 Sb dxy 30 -0.401705 1 Sb dxz - 32 0.372093 1 Sb dyz 29 0.182012 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 3.246141D-01 - MO Center= 3.0D-16, -1.4D-15, 4.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.382356 1 Sb dxy 36 1.062786 1 Sb dxz - 38 0.471191 1 Sb dyz 29 -0.441607 1 Sb dxy - 30 -0.339517 1 Sb dxz 32 -0.150526 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 3.246141D-01 - MO Center= 1.7D-14, -5.5D-15, -2.7D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.297595 1 Sb dyz 35 -1.013370 1 Sb dxy - 36 0.742792 1 Sb dxz 32 -0.414529 1 Sb dyz - 29 0.323731 1 Sb dxy 30 -0.237292 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 3.246141D-01 - MO Center= 8.7D-17, 9.2D-16, 8.9D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.938853 1 Sb dzz 37 0.862522 1 Sb dyy - 33 0.299925 1 Sb dzz 31 -0.275541 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 3.246141D-01 - MO Center= 4.5D-16, -3.3D-16, -1.6D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.040022 1 Sb dxx 37 -0.586119 1 Sb dyy - 39 -0.453903 1 Sb dzz 28 -0.332245 1 Sb dxx - 31 0.187241 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 8.896633D-01 - MO Center= -6.4D-16, 8.2D-17, 3.0D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.696504 1 Sb s 34 -2.604887 1 Sb dxx - 37 -2.604887 1 Sb dyy 39 -2.604887 1 Sb dzz - 28 -1.132926 1 Sb dxx 31 -1.132926 1 Sb dyy - 33 -1.132926 1 Sb dzz 5 0.920931 1 Sb s - 4 -0.675710 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.091013D+01 - MO Center= 5.6D-17, 1.9D-16, 1.9D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.877933 1 Sb dzz 25 -0.753187 1 Sb dyy - 26 -0.385470 1 Sb dyz 24 0.323960 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-6.133503D+00 - MO Center= 1.8D-16, 1.4D-16, 1.4D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.176461 1 Sb s 3 0.699822 1 Sb s - 2 -0.259701 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.513679D+00 - MO Center= -1.0D-16, -3.8D-16, -1.2D-18, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.902631 1 Sb pz 13 -0.678931 1 Sb px - 12 -0.532045 1 Sb pz 10 0.400188 1 Sb px - 14 0.309990 1 Sb py 11 -0.182720 1 Sb py - 9 -0.155505 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.513679D+00 - MO Center= -4.4D-16, -3.4D-16, -5.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.949218 1 Sb px 15 0.678153 1 Sb pz - 10 -0.559505 1 Sb px 12 -0.399729 1 Sb pz - 7 -0.163531 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.513679D+00 - MO Center= -2.2D-16, -8.2D-16, 2.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.124639 1 Sb py 11 -0.662905 1 Sb py - 15 -0.311690 1 Sb pz 8 -0.193752 1 Sb py - 12 0.183722 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.750171D+00 - MO Center= 3.6D-17, 1.9D-16, -1.3D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.825359 1 Sb dyz 26 -0.667386 1 Sb dyz - 29 -0.257707 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.750171D+00 - MO Center= 2.0D-16, -4.8D-17, 2.3D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.529999 1 Sb dxz 29 -1.002479 1 Sb dxy - 24 -0.559397 1 Sb dxz 23 0.366526 1 Sb dxy - 32 -0.251254 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.750171D+00 - MO Center= 4.2D-16, -3.2D-18, -8.2D-18, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.062891 1 Sb dxx 31 -0.544155 1 Sb dyy - 33 -0.518735 1 Sb dzz 22 -0.388613 1 Sb dxx - 25 0.198954 1 Sb dyy 27 0.189660 1 Sb dzz - 30 -0.154495 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.750171D+00 - MO Center= -1.9D-17, -3.3D-16, -2.0D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.531618 1 Sb dxy 30 1.018791 1 Sb dxz - 23 -0.559989 1 Sb dxy 24 -0.372489 1 Sb dxz - - Vector 23 Occ=1.000000D+00 E=-1.750171D+00 - MO Center= -2.5D-18, 1.6D-16, -5.1D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.932199 1 Sb dzz 31 0.916444 1 Sb dyy - 27 0.340830 1 Sb dzz 25 -0.335069 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-5.306108D-01 - MO Center= -1.7D-15, 1.3D-15, 3.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.615210 1 Sb s 6 0.539498 1 Sb s - 4 0.488501 1 Sb s 3 0.225190 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-3.386049D-02 - MO Center= -1.5D-16, -5.2D-16, 1.1D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.590941 1 Sb px 16 -0.536667 1 Sb px - 13 0.318492 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-3.386049D-02 - MO Center= -8.1D-16, -5.8D-15, -2.3D-18, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.578786 1 Sb py 17 -0.525629 1 Sb py - 14 0.311942 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-3.386049D-02 - MO Center= 3.2D-16, -7.7D-17, 6.3D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.583863 1 Sb pz 18 -0.530239 1 Sb pz - 15 0.314678 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.694117D-01 - MO Center= 9.3D-13, -1.1D-13, -1.1D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.351103 1 Sb s 5 -1.875877 1 Sb s - 34 -1.399501 1 Sb dxx 37 -1.399501 1 Sb dyy - 39 -1.399501 1 Sb dzz 28 -0.547205 1 Sb dxx - 31 -0.547205 1 Sb dyy 33 -0.547205 1 Sb dzz - 4 -0.440362 1 Sb s 3 -0.347566 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.413490D-01 - MO Center= -5.9D-13, 5.0D-13, 3.7D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.060476 1 Sb px 19 0.941831 1 Sb px - 17 -0.894589 1 Sb py 20 -0.794504 1 Sb py - 13 -0.386516 1 Sb px 14 0.326055 1 Sb py - 10 0.168014 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.413490D-01 - MO Center= -1.2D-14, -9.7D-15, -5.6D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.340810 1 Sb pz 21 1.190802 1 Sb pz - 15 -0.488691 1 Sb pz 16 0.279375 1 Sb px - 19 0.248119 1 Sb px 17 0.231335 1 Sb py - 12 0.212428 1 Sb pz 20 0.205454 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.413490D-01 - MO Center= -3.1D-13, -3.8D-13, 1.3D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.037078 1 Sb py 20 0.921051 1 Sb py - 16 0.852454 1 Sb px 19 0.757082 1 Sb px - 14 -0.377988 1 Sb py 18 -0.356551 1 Sb pz - 21 -0.316660 1 Sb pz 13 -0.310698 1 Sb px - 11 0.164307 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 4.001566D-01 - MO Center= -7.5D-16, 1.1D-16, 3.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.487961 1 Sb dyz 36 0.985396 1 Sb dxz - 32 -0.454821 1 Sb dyz 30 -0.301203 1 Sb dxz - 35 -0.279706 1 Sb dxy 26 0.151031 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 4.001566D-01 - MO Center= -2.3D-16, 1.2D-16, -1.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.511879 1 Sb dxz 38 -0.984814 1 Sb dyz - 30 -0.462132 1 Sb dxz 32 0.301025 1 Sb dyz - 24 0.153459 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 4.001566D-01 - MO Center= 5.9D-16, 5.7D-16, 1.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.782527 1 Sb dxy 29 -0.544860 1 Sb dxy - 38 0.281751 1 Sb dyz 23 0.180930 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 4.001566D-01 - MO Center= -1.6D-15, 1.7D-15, -2.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.030538 1 Sb dyy 34 -0.654232 1 Sb dxx - 39 -0.376306 1 Sb dzz 31 -0.315002 1 Sb dyy - 28 0.199977 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 4.001566D-01 - MO Center= 2.3D-15, -3.1D-17, 5.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.972703 1 Sb dzz 34 -0.812242 1 Sb dxx - 33 -0.297323 1 Sb dzz 28 0.248276 1 Sb dxx - 37 -0.160461 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 9.001501D-01 - MO Center= -1.1D-14, 1.4D-15, 1.4D-15, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.544805 1 Sb s 34 -2.572032 1 Sb dxx - 37 -2.572032 1 Sb dyy 39 -2.572032 1 Sb dzz - 28 -1.141916 1 Sb dxx 31 -1.141916 1 Sb dyy - 33 -1.141916 1 Sb dzz 5 0.995967 1 Sb s - 4 -0.709826 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 8 7 9 11 - overlap 1.000 1.000 0.711 0.706 0.989 1.000 0.723 0.709 0.958 0.562 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 13 14 12 15 18 16 18 19 22 - overlap 0.728 0.643 0.947 0.821 1.000 0.637 0.807 0.770 0.962 0.854 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 21 23 24 25 27 26 28 30 29 - overlap 0.856 0.990 0.990 1.000 0.883 0.823 0.878 0.999 0.914 0.862 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 33 34 32 35 36 37 38 39 - overlap 0.840 0.919 0.822 0.903 0.731 0.731 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7513 (Exact = 3.7500) - - - Task times cpu: 19.3s wall: 19.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PW91 LDA Correlation (JP Perdew, Y Wang, Phys.Rev.B 45, 13244 (1992) doi:10.1103/PhysRevB.45.13244) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 708.8 - Time prior to 1st pass: 708.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6317.4985686194 -6.32D+03 1.19D-02 1.81D-02 711.7 - 3.79D-03 7.03D-03 - d= 0,ls=0.0,diis 2 -6317.5161810566 -1.76D-02 2.83D-03 1.87D-03 714.6 - 1.45D-03 5.96D-04 - d= 0,ls=0.0,diis 3 -6317.5173838095 -1.20D-03 1.60D-03 1.53D-04 717.5 - 9.71D-04 5.12D-05 - d= 0,ls=0.0,diis 4 -6317.5175891208 -2.05D-04 2.23D-04 1.98D-06 720.4 - 3.37D-04 4.75D-06 - d= 0,ls=0.0,diis 5 -6317.5175956940 -6.57D-06 2.96D-05 6.01D-08 723.3 - 7.33D-05 1.69D-07 - d= 0,ls=0.0,diis 6 -6317.5175958757 -1.82D-07 1.68D-06 7.37D-10 726.2 - 1.27D-06 3.87D-11 - - - Total DFT energy = -6317.517595875673 - One electron energy = -8693.495565132778 - Coulomb energy = 2544.471121388279 - Exchange-Corr. energy = -168.493152131174 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000055860 - - Total iterative time = 17.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.091342D+01 - MO Center= -1.1D-16, 9.4D-18, 1.8D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.848158 1 Sb dxx 27 -0.839772 1 Sb dzz - 26 -0.233268 1 Sb dyz 23 0.231701 1 Sb dxy - - Vector 15 Occ=1.000000D+00 E=-6.149051D+00 - MO Center= -7.6D-17, -7.4D-17, -2.5D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.191331 1 Sb s 3 0.701193 1 Sb s - 2 -0.260039 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.531680D+00 - MO Center= -2.4D-16, 6.2D-17, 4.3D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.166364 1 Sb px 10 -0.687366 1 Sb px - 7 -0.200879 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-4.531680D+00 - MO Center= 1.1D-16, 7.6D-18, -2.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.160285 1 Sb pz 12 -0.683783 1 Sb pz - 9 -0.199832 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.531680D+00 - MO Center= 1.0D-16, 6.0D-18, 2.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.164888 1 Sb py 11 -0.686496 1 Sb py - 8 -0.200625 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.763027D+00 - MO Center= 3.6D-17, 8.3D-17, 9.2D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.630932 1 Sb dyz 29 0.780734 1 Sb dxy - 26 -0.596560 1 Sb dyz 30 -0.347347 1 Sb dxz - 23 -0.285576 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.763027D+00 - MO Center= -1.0D-16, -4.4D-16, 3.7D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.667581 1 Sb dxy 32 -0.759191 1 Sb dyz - 23 -0.609966 1 Sb dxy 26 0.277696 1 Sb dyz - 30 0.180897 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.763027D+00 - MO Center= -1.2D-16, -2.6D-17, -4.9D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.799314 1 Sb dxz 24 -0.658151 1 Sb dxz - 32 0.391309 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.763027D+00 - MO Center= 1.1D-16, 2.8D-16, -4.9D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.939496 1 Sb dxx 31 -0.900265 1 Sb dyy - 22 -0.343648 1 Sb dxx 25 0.329298 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.763027D+00 - MO Center= -1.3D-16, -1.5D-16, 2.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.062395 1 Sb dzz 31 -0.565345 1 Sb dyy - 28 -0.497050 1 Sb dxx 27 -0.388602 1 Sb dzz - 25 0.206791 1 Sb dyy 22 0.181810 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-7.343399D-01 - MO Center= -2.5D-16, 1.8D-16, -1.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.671682 1 Sb s 6 0.437616 1 Sb s - 4 0.430978 1 Sb s 3 0.225888 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.663693D-01 - MO Center= 8.2D-16, -4.4D-16, 8.4D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.852159 1 Sb px 13 -0.421427 1 Sb px - 17 -0.306407 1 Sb py 19 -0.204532 1 Sb px - 10 0.188996 1 Sb px 14 0.151531 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-3.663693D-01 - MO Center= -7.6D-16, -1.1D-15, -4.7D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.858324 1 Sb pz 15 -0.424476 1 Sb pz - 17 -0.320098 1 Sb py 21 -0.206012 1 Sb pz - 12 0.190363 1 Sb pz 14 0.158301 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-3.663693D-01 - MO Center= -4.0D-16, 1.3D-15, 1.3D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.802217 1 Sb py 14 -0.396729 1 Sb py - 16 0.336169 1 Sb px 18 0.288685 1 Sb pz - 20 -0.192545 1 Sb py 11 0.177920 1 Sb py - 13 -0.166249 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.695767D-01 - MO Center= 1.5D-14, 1.5D-14, -3.9D-14, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.185178 1 Sb s 5 -1.895185 1 Sb s - 34 -1.319358 1 Sb dxx 37 -1.319358 1 Sb dyy - 39 -1.319358 1 Sb dzz 28 -0.512586 1 Sb dxx - 31 -0.512586 1 Sb dyy 33 -0.512586 1 Sb dzz - 4 -0.411296 1 Sb s 3 -0.344485 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.053111D-01 - MO Center= -4.2D-14, -4.3D-14, 1.3D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.201238 1 Sb py 17 1.044480 1 Sb py - 19 0.541468 1 Sb px 16 0.470808 1 Sb px - 14 -0.348625 1 Sb py 21 -0.306359 1 Sb pz - 18 -0.266380 1 Sb pz 13 -0.157146 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.053111D-01 - MO Center= -3.1D-15, 5.0D-15, 2.7D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.237003 1 Sb px 16 1.075578 1 Sb px - 20 -0.501543 1 Sb py 17 -0.436093 1 Sb py - 13 -0.359005 1 Sb px 21 0.219758 1 Sb pz - 18 0.191080 1 Sb pz 10 0.154254 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.053111D-01 - MO Center= -2.3D-15, 8.5D-15, 3.3D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.299179 1 Sb pz 18 1.129640 1 Sb pz - 15 -0.377050 1 Sb pz 20 0.368100 1 Sb py - 17 0.320064 1 Sb py 12 0.162008 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.248873D-01 - MO Center= 1.2D-14, 5.7D-15, 1.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.274158 1 Sb dyz 35 1.240929 1 Sb dxy - 32 -0.407033 1 Sb dyz 29 -0.396418 1 Sb dxy - 36 -0.314790 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 3.248873D-01 - MO Center= 3.4D-15, 1.2D-15, -1.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.507724 1 Sb dxz 38 0.859667 1 Sb dyz - 35 -0.500219 1 Sb dxy 30 -0.481646 1 Sb dxz - 32 -0.274623 1 Sb dyz 24 0.160706 1 Sb dxz - 29 0.159796 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 3.248873D-01 - MO Center= 1.8D-14, 5.3D-15, -1.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.213405 1 Sb dxy 38 -0.948667 1 Sb dyz - 36 0.943480 1 Sb dxz 29 -0.387625 1 Sb dxy - 32 0.303054 1 Sb dyz 30 -0.301397 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 3.248873D-01 - MO Center= -3.6D-16, -3.4D-16, 1.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.040862 1 Sb dzz 34 -0.575873 1 Sb dxx - 37 -0.464989 1 Sb dyy 33 -0.332506 1 Sb dzz - 28 0.183964 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 3.248873D-01 - MO Center= -5.1D-16, 2.3D-15, -1.6D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 -0.933422 1 Sb dyy 34 0.869404 1 Sb dxx - 31 0.298184 1 Sb dyy 28 -0.277733 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 8.898896D-01 - MO Center= -6.3D-17, -1.5D-17, 1.1D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.696178 1 Sb s 34 -2.604814 1 Sb dxx - 37 -2.604814 1 Sb dyy 39 -2.604814 1 Sb dzz - 28 -1.132940 1 Sb dxx 31 -1.132940 1 Sb dyy - 33 -1.132940 1 Sb dzz 5 0.921103 1 Sb s - 4 -0.675767 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.090994D+01 - MO Center= -1.8D-16, -3.6D-16, -5.5D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.901835 1 Sb dxx 25 -0.801774 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-6.133231D+00 - MO Center= 2.3D-16, 9.1D-17, -1.3D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.176468 1 Sb s 3 0.699815 1 Sb s - 2 -0.259700 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.513416D+00 - MO Center= -8.8D-16, -3.0D-16, -1.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.131912 1 Sb px 10 -0.667192 1 Sb px - 14 0.292682 1 Sb py 7 -0.195005 1 Sb px - 11 -0.172518 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.513416D+00 - MO Center= 4.5D-16, 2.9D-17, -2.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.166489 1 Sb pz 12 -0.687573 1 Sb pz - 9 -0.200962 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.513416D+00 - MO Center= -6.1D-17, -3.8D-16, -4.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.130183 1 Sb py 11 -0.666172 1 Sb py - 13 -0.297090 1 Sb px 8 -0.194707 1 Sb py - 10 0.175116 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.749952D+00 - MO Center= -2.6D-16, 2.7D-16, -8.0D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.335197 1 Sb dxz 32 -1.241512 1 Sb dyz - 24 -0.488173 1 Sb dxz 26 0.453920 1 Sb dyz - 29 0.296705 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.749952D+00 - MO Center= 2.3D-16, -1.1D-16, 5.4D-18, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.716257 1 Sb dxy 30 -0.632206 1 Sb dxz - 23 -0.627495 1 Sb dxy 32 -0.270877 1 Sb dyz - 24 0.231146 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.749952D+00 - MO Center= -4.6D-17, -1.7D-16, 1.2D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.340321 1 Sb dyz 30 1.110012 1 Sb dxz - 29 0.620242 1 Sb dxy 26 -0.490046 1 Sb dyz - 24 -0.405841 1 Sb dxz 23 -0.226772 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.749952D+00 - MO Center= 2.5D-17, 1.9D-16, 9.7D-18, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.944945 1 Sb dxx 31 -0.900468 1 Sb dyy - 22 -0.345489 1 Sb dxx 25 0.329228 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.749952D+00 - MO Center= 2.8D-16, 7.1D-17, 4.8D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.065762 1 Sb dzz 31 -0.571939 1 Sb dyy - 28 -0.493823 1 Sb dxx 27 -0.389662 1 Sb dzz - 25 0.209111 1 Sb dyy 22 0.180551 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-5.308574D-01 - MO Center= 3.0D-15, 1.4D-15, -1.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.615392 1 Sb s 6 0.538288 1 Sb s - 4 0.488257 1 Sb s 3 0.225186 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-3.400395D-02 - MO Center= 8.0D-16, -1.9D-15, -2.7D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -0.562152 1 Sb py 17 0.512746 1 Sb py - 14 -0.304025 1 Sb py 19 -0.196015 1 Sb px - 16 0.178788 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-3.400395D-02 - MO Center= 4.1D-16, -3.2D-16, -2.4D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.477246 1 Sb px 16 0.435303 1 Sb px - 21 0.307236 1 Sb pz 18 -0.280234 1 Sb pz - 13 -0.258106 1 Sb px 20 0.181879 1 Sb py - 15 0.166161 1 Sb pz 17 -0.165894 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-3.400395D-02 - MO Center= -5.2D-16, 1.0D-15, -4.1D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -0.509943 1 Sb pz 18 0.465127 1 Sb pz - 19 -0.298416 1 Sb px 15 -0.275790 1 Sb pz - 16 0.272189 1 Sb px 13 -0.161390 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.695954D-01 - MO Center= -1.7D-15, -1.4D-13, -4.4D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.349593 1 Sb s 5 -1.876313 1 Sb s - 34 -1.398756 1 Sb dxx 37 -1.398756 1 Sb dyy - 39 -1.398756 1 Sb dzz 28 -0.546636 1 Sb dxx - 31 -0.546636 1 Sb dyy 33 -0.546636 1 Sb dzz - 4 -0.439649 1 Sb s 3 -0.347516 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.414756D-01 - MO Center= 1.7D-14, 1.3D-13, -1.2D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.370128 1 Sb py 20 1.217840 1 Sb py - 14 -0.499273 1 Sb py 11 0.217023 1 Sb py - 16 0.178765 1 Sb px 19 0.158895 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.414756D-01 - MO Center= -1.4D-14, 1.9D-15, -6.2D-17, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.375786 1 Sb px 19 1.222870 1 Sb px - 13 -0.501335 1 Sb px 10 0.217919 1 Sb px - 17 -0.172086 1 Sb py 20 -0.152959 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.414756D-01 - MO Center= -2.6D-15, 6.4D-15, 5.8D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.379742 1 Sb pz 21 1.226386 1 Sb pz - 15 -0.502776 1 Sb pz 12 0.218546 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.998331D-01 - MO Center= -1.3D-15, -5.5D-16, -1.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.784146 1 Sb dxy 29 -0.545448 1 Sb dxy - 36 0.281670 1 Sb dxz 23 0.181128 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 3.998331D-01 - MO Center= -3.3D-16, -4.0D-16, 2.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.729115 1 Sb dxz 30 -0.528624 1 Sb dxz - 38 0.441760 1 Sb dyz 35 -0.279782 1 Sb dxy - 24 0.175541 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 3.998331D-01 - MO Center= -3.2D-17, 3.7D-16, 3.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.751389 1 Sb dyz 32 -0.535433 1 Sb dyz - 36 -0.440558 1 Sb dxz 26 0.177802 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.998331D-01 - MO Center= -2.4D-16, 2.0D-16, 2.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.042661 1 Sb dzz 34 -0.542793 1 Sb dxx - 37 -0.499868 1 Sb dyy 33 -0.318761 1 Sb dzz - 28 0.165942 1 Sb dxx 31 0.152819 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 3.998331D-01 - MO Center= -8.6D-16, 1.8D-18, -3.2D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 -0.915363 1 Sb dyy 34 0.890580 1 Sb dxx - 31 0.279844 1 Sb dyy 28 -0.272267 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 9.001050D-01 - MO Center= 1.7D-16, 1.7D-15, 2.5D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.546252 1 Sb s 34 -2.572396 1 Sb dxx - 37 -2.572396 1 Sb dyy 39 -2.572396 1 Sb dzz - 28 -1.142092 1 Sb dxx 31 -1.142092 1 Sb dyy - 33 -1.142092 1 Sb dzz 5 0.995629 1 Sb s - 4 -0.709915 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 9 8 10 - overlap 1.000 1.000 0.773 0.779 0.896 1.000 0.966 0.985 0.981 0.812 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 16 17 18 21 20 - overlap 0.801 0.936 0.762 0.806 1.000 0.962 0.998 0.963 0.670 0.867 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 26 27 25 28 29 30 - overlap 0.737 0.998 0.999 1.000 0.887 0.826 0.893 0.999 0.911 0.921 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 34 33 32 35 36 37 38 39 - overlap 0.944 0.743 0.958 0.737 0.999 0.999 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7512 (Exact = 3.7500) - - - Task times cpu: 19.2s wall: 19.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B97 Correlation (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 728.0 - Time prior to 1st pass: 728.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6316.3436295696 -6.32D+03 1.21D-02 1.83D-02 731.2 - 4.88D-03 5.87D-03 - d= 0,ls=0.0,diis 2 -6316.3619987195 -1.84D-02 3.34D-03 2.04D-03 734.4 - 1.53D-03 7.73D-04 - d= 0,ls=0.0,diis 3 -6316.3636146768 -1.62D-03 1.79D-03 1.72D-04 737.6 - 1.40D-03 7.10D-05 - d= 0,ls=0.0,diis 4 -6316.3638796902 -2.65D-04 2.69D-04 2.73D-06 740.8 - 7.81D-04 7.98D-06 - d= 0,ls=0.0,diis 5 -6316.3638915574 -1.19D-05 3.61D-05 7.00D-08 744.0 - 2.36D-04 4.19D-07 - d= 0,ls=0.0,diis 6 -6316.3638920686 -5.11D-07 1.33D-06 2.82D-10 747.2 - 1.16D-05 1.16D-09 - d= 0,ls=0.0,diis 7 -6316.3638920696 -1.01D-09 1.49D-07 1.77D-12 750.4 - 6.05D-07 5.93D-12 - - - Total DFT energy = -6316.363892069639 - One electron energy = -8693.301244037824 - Coulomb energy = 2544.270024550155 - Exchange-Corr. energy = -167.332672581969 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000051538 - - Total iterative time = 22.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.090188D+01 - MO Center= 1.1D-16, -2.3D-16, 2.4D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.274048 1 Sb dyz 23 1.090898 1 Sb dxy - 27 -0.194265 1 Sb dzz 24 0.158958 1 Sb dxz - 22 0.154534 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-6.129956D+00 - MO Center= 6.3D-17, 6.6D-17, -7.4D-18, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.191029 1 Sb s 3 0.700730 1 Sb s - 2 -0.260321 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.513468D+00 - MO Center= -3.0D-17, 3.6D-17, 5.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.139978 1 Sb pz 12 -0.672145 1 Sb pz - 13 0.224903 1 Sb px 9 -0.196487 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.513468D+00 - MO Center= 8.0D-16, 2.9D-16, 3.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.937742 1 Sb px 14 -0.694977 1 Sb py - 10 -0.552904 1 Sb px 11 0.409767 1 Sb py - 7 -0.161630 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.513468D+00 - MO Center= -2.7D-16, 5.1D-16, 6.7D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.931203 1 Sb py 13 0.664524 1 Sb px - 11 -0.549048 1 Sb py 10 -0.391811 1 Sb px - 15 -0.250604 1 Sb pz 8 -0.160502 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.748112D+00 - MO Center= -1.0D-16, -6.7D-16, 3.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.130836 1 Sb dyz 33 -0.687810 1 Sb dzz - 29 0.622843 1 Sb dxy 31 0.617727 1 Sb dyy - 26 -0.413790 1 Sb dyz 27 0.251680 1 Sb dzz - 23 -0.227908 1 Sb dxy 25 -0.226036 1 Sb dyy - - Vector 20 Occ=1.000000D+00 E=-1.748112D+00 - MO Center= -7.9D-17, -3.8D-16, -7.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.897606 1 Sb dxx 32 -0.787797 1 Sb dyz - 33 -0.739839 1 Sb dzz 22 -0.328448 1 Sb dxx - 26 0.288267 1 Sb dyz 27 0.270718 1 Sb dzz - 31 -0.157767 1 Sb dyy - - Vector 21 Occ=1.000000D+00 E=-1.748112D+00 - MO Center= -4.9D-17, -1.8D-16, -1.6D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.723255 1 Sb dxy 23 -0.630565 1 Sb dxy - 32 -0.363238 1 Sb dyz 31 -0.292065 1 Sb dyy - 33 0.222751 1 Sb dzz - - Vector 22 Occ=1.000000D+00 E=-1.748112D+00 - MO Center= -3.7D-16, -6.7D-16, -9.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.160760 1 Sb dyz 31 -0.790006 1 Sb dyy - 28 0.559343 1 Sb dxx 26 -0.424739 1 Sb dyz - 25 0.289075 1 Sb dyy 33 0.230663 1 Sb dzz - 22 -0.204672 1 Sb dxx 30 0.205285 1 Sb dxz - - Vector 23 Occ=1.000000D+00 E=-1.748112D+00 - MO Center= 5.0D-16, -9.6D-18, -1.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.825583 1 Sb dxz 24 -0.668008 1 Sb dxz - - Vector 24 Occ=1.000000D+00 E=-7.268067D-01 - MO Center= -9.6D-16, -3.0D-16, 8.5D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.676330 1 Sb s 4 0.430746 1 Sb s - 6 0.417668 1 Sb s 3 0.226688 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.583645D-01 - MO Center= 3.6D-16, -2.4D-15, -1.7D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.916185 1 Sb pz 15 -0.452287 1 Sb pz - 21 -0.209492 1 Sb pz 12 0.202923 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-3.583645D-01 - MO Center= 3.4D-15, -2.1D-15, -4.5D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.916097 1 Sb px 13 -0.452244 1 Sb px - 19 -0.209473 1 Sb px 10 0.202904 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-3.583645D-01 - MO Center= -7.0D-16, 1.4D-15, 1.3D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.923649 1 Sb py 14 -0.455972 1 Sb py - 20 -0.211199 1 Sb py 11 0.204576 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.842396D-01 - MO Center= -8.0D-13, -9.3D-13, -1.3D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.177822 1 Sb s 5 -1.894909 1 Sb s - 34 -1.315441 1 Sb dxx 37 -1.315441 1 Sb dyy - 39 -1.315441 1 Sb dzz 28 -0.510964 1 Sb dxx - 31 -0.510964 1 Sb dyy 33 -0.510964 1 Sb dzz - 4 -0.409282 1 Sb s 3 -0.344016 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.176640D-01 - MO Center= 1.1D-12, 2.0D-14, 5.7D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.204074 1 Sb px 16 1.040624 1 Sb px - 21 0.618865 1 Sb pz 18 0.534855 1 Sb pz - 13 -0.346724 1 Sb px 15 -0.178207 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.176640D-01 - MO Center= -1.3D-13, 1.0D-12, 1.8D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.328730 1 Sb py 17 1.148359 1 Sb py - 14 -0.382619 1 Sb py 21 0.216724 1 Sb pz - 18 0.187304 1 Sb pz 11 0.164449 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.176640D-01 - MO Center= -2.4D-13, -1.2D-13, 4.9D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.184821 1 Sb pz 18 1.023985 1 Sb pz - 19 -0.602245 1 Sb px 16 -0.520492 1 Sb px - 15 -0.341179 1 Sb pz 20 -0.259353 1 Sb py - 17 -0.224147 1 Sb py 13 0.173422 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.331857D-01 - MO Center= 2.0D-14, 2.2D-14, 1.7D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.318635 1 Sb dxz 35 1.035335 1 Sb dxy - 38 -0.672043 1 Sb dyz 30 -0.422454 1 Sb dxz - 29 -0.331692 1 Sb dxy 32 0.215304 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 3.331857D-01 - MO Center= -1.1D-15, -2.0D-15, 2.2D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.474274 1 Sb dxy 36 -0.991065 1 Sb dxz - 29 -0.472316 1 Sb dxy 38 0.326633 1 Sb dyz - 30 0.317509 1 Sb dxz 23 0.157690 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 3.331857D-01 - MO Center= 2.9D-16, 1.3D-15, -1.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.644397 1 Sb dyz 36 0.735772 1 Sb dxz - 32 -0.526819 1 Sb dyz 30 -0.235721 1 Sb dxz - 26 0.175887 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.331857D-01 - MO Center= -1.3D-15, 4.6D-16, -2.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.029934 1 Sb dxx 39 -0.656461 1 Sb dzz - 37 -0.373474 1 Sb dyy 28 -0.329962 1 Sb dxx - 33 0.210312 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 3.331857D-01 - MO Center= -3.7D-16, 2.4D-15, 5.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.973640 1 Sb dyy 39 -0.810255 1 Sb dzz - 31 -0.311927 1 Sb dyy 33 0.259583 1 Sb dzz - 34 -0.163385 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 9.004421D-01 - MO Center= 2.2D-15, 2.6D-15, 4.0D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.702566 1 Sb s 34 -2.605607 1 Sb dxx - 37 -2.605607 1 Sb dyy 39 -2.605607 1 Sb dzz - 28 -1.130657 1 Sb dxx 31 -1.130657 1 Sb dyy - 33 -1.130657 1 Sb dzz 5 0.916675 1 Sb s - 4 -0.670162 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.089825D+01 - MO Center= 7.4D-17, 1.3D-17, 5.4D-18, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -0.898548 1 Sb dxz 23 0.833863 1 Sb dxy - 27 -0.605578 1 Sb dzz 22 0.588066 1 Sb dxx - 26 0.191290 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-6.113882D+00 - MO Center= -5.5D-17, -6.6D-17, 2.3D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.175459 1 Sb s 3 0.699346 1 Sb s - 2 -0.259936 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.495260D+00 - MO Center= -3.6D-17, 3.1D-16, -3.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.159725 1 Sb pz 12 -0.683922 1 Sb pz - 9 -0.199952 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.495260D+00 - MO Center= -7.1D-16, 2.3D-17, 3.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.156932 1 Sb py 11 -0.682275 1 Sb py - 8 -0.199470 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.495260D+00 - MO Center= -3.9D-16, -1.3D-16, 6.5D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.160712 1 Sb px 10 -0.684505 1 Sb px - 7 -0.200122 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.735328D+00 - MO Center= 3.9D-16, 5.2D-16, -2.3D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.015539 1 Sb dzz 31 -0.647910 1 Sb dyy - 30 -0.480766 1 Sb dxz 27 -0.371435 1 Sb dzz - 28 -0.367629 1 Sb dxx 25 0.236974 1 Sb dyy - 24 0.175841 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.735328D+00 - MO Center= -1.5D-17, -3.1D-17, 2.9D-19, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.001477 1 Sb dxx 31 -0.809093 1 Sb dyy - 22 -0.366292 1 Sb dxx 25 0.295927 1 Sb dyy - 33 -0.192384 1 Sb dzz - - Vector 21 Occ=1.000000D+00 E=-1.735328D+00 - MO Center= 9.8D-16, 6.5D-16, -1.3D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.832347 1 Sb dxy 23 -0.670183 1 Sb dxy - 32 -0.242082 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.735328D+00 - MO Center= -7.0D-17, -1.8D-16, -4.0D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.799876 1 Sb dyz 26 -0.658307 1 Sb dyz - 30 0.341981 1 Sb dxz 29 0.240217 1 Sb dxy - - Vector 23 Occ=1.000000D+00 E=-1.735328D+00 - MO Center= -5.5D-17, -8.2D-18, 5.4D-18, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.745969 1 Sb dxz 24 -0.638590 1 Sb dxz - 32 -0.316163 1 Sb dyz 33 0.265477 1 Sb dzz - 31 -0.252398 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-5.242891D-01 - MO Center= -1.2D-15, -7.9D-16, 1.0D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.564288 1 Sb s 6 0.543710 1 Sb s - 4 0.512644 1 Sb s 3 0.221574 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-3.073031D-02 - MO Center= -2.9D-15, 9.5D-17, 1.6D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.584856 1 Sb pz 21 -0.545299 1 Sb pz - 15 -0.336041 1 Sb pz 12 0.152596 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-3.073031D-02 - MO Center= -3.3D-17, 7.6D-16, -2.2D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.546442 1 Sb px 19 -0.509484 1 Sb px - 13 -0.313970 1 Sb px 17 0.217652 1 Sb py - 20 -0.202931 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-3.073031D-02 - MO Center= 6.7D-16, -2.3D-15, 9.3D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.544347 1 Sb py 20 -0.507530 1 Sb py - 14 -0.312766 1 Sb py 16 -0.224711 1 Sb px - 19 0.209513 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.887802D-01 - MO Center= 5.1D-14, 5.0D-16, -7.4D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.105304 1 Sb s 5 -1.948743 1 Sb s - 34 -1.287531 1 Sb dxx 37 -1.287531 1 Sb dyy - 39 -1.287531 1 Sb dzz 28 -0.470506 1 Sb dxx - 31 -0.470506 1 Sb dyy 33 -0.470506 1 Sb dzz - 4 -0.364509 1 Sb s 3 -0.347429 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.796168D-01 - MO Center= -1.5D-14, 3.0D-14, 7.3D-15, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.196924 1 Sb py 20 1.097145 1 Sb py - 16 -0.600810 1 Sb px 19 -0.550725 1 Sb px - 14 -0.432641 1 Sb py 18 0.281317 1 Sb pz - 21 0.257865 1 Sb pz 13 0.217169 1 Sb px - 11 0.187976 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.796168D-01 - MO Center= -2.1D-14, -9.4D-15, -6.2D-15, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.211955 1 Sb px 19 1.110922 1 Sb px - 17 0.523744 1 Sb py 20 0.480083 1 Sb py - 13 -0.438074 1 Sb px 18 0.359997 1 Sb pz - 21 0.329986 1 Sb pz 10 0.190336 1 Sb px - 14 -0.189313 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.796168D-01 - MO Center= -1.1D-14, -2.1D-14, 6.6D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.289962 1 Sb pz 21 1.182427 1 Sb pz - 15 -0.466270 1 Sb pz 17 -0.407191 1 Sb py - 20 -0.373246 1 Sb py 16 -0.207201 1 Sb px - 12 0.202587 1 Sb pz 19 -0.189928 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.910061D-01 - MO Center= -2.1D-15, -6.7D-16, -2.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.799039 1 Sb dxy 29 -0.550999 1 Sb dxy - 23 0.183070 1 Sb dxy 38 0.159591 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 3.910061D-01 - MO Center= 1.7D-15, -1.1D-16, 1.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.804145 1 Sb dxz 30 -0.552562 1 Sb dxz - 24 0.183590 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 3.910061D-01 - MO Center= 9.1D-17, 5.3D-16, -6.8D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.797286 1 Sb dyz 32 -0.550462 1 Sb dyz - 26 0.182892 1 Sb dyz 35 -0.161087 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.910061D-01 - MO Center= 5.7D-16, 1.1D-15, 9.2D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.039629 1 Sb dyy 34 -0.591886 1 Sb dxx - 39 -0.447743 1 Sb dzz 31 -0.318411 1 Sb dyy - 28 0.181279 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 3.910061D-01 - MO Center= 4.7D-16, -9.2D-17, -1.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.941955 1 Sb dzz 34 0.858734 1 Sb dxx - 33 0.288496 1 Sb dzz 28 -0.263008 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 9.134959D-01 - MO Center= -2.3D-15, -1.6D-17, 3.6D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.751128 1 Sb s 34 -2.622418 1 Sb dxx - 37 -2.622418 1 Sb dyy 39 -2.622418 1 Sb dzz - 28 -1.157334 1 Sb dxx 31 -1.157334 1 Sb dyy - 33 -1.157334 1 Sb dzz 5 0.925443 1 Sb s - 4 -0.711316 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 9 7 8 12 - overlap 1.000 1.000 0.994 0.991 0.986 1.000 0.813 0.900 0.902 0.828 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 11 11 10 15 16 18 17 22 20 - overlap 0.661 0.705 0.629 0.697 1.000 0.934 0.853 0.818 0.652 0.670 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 20 23 24 25 26 27 28 30 29 - overlap 0.952 0.699 0.917 0.999 0.952 0.891 0.878 0.999 0.886 0.907 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 33 32 34 36 35 37 38 39 - overlap 0.917 0.738 0.818 0.918 0.902 0.902 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7522 (Exact = 3.7500) - - - Task times cpu: 24.2s wall: 24.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B97-1 Correlation (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 752.2 - Time prior to 1st pass: 752.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6316.2840217031 -6.32D+03 1.22D-02 1.89D-02 755.4 - 5.32D-03 6.18D-03 - d= 0,ls=0.0,diis 2 -6316.3028338226 -1.88D-02 3.45D-03 2.09D-03 758.6 - 1.55D-03 8.19D-04 - d= 0,ls=0.0,diis 3 -6316.3045413081 -1.71D-03 1.81D-03 1.76D-04 761.8 - 1.44D-03 7.29D-05 - d= 0,ls=0.0,diis 4 -6316.3048155665 -2.74D-04 2.86D-04 2.97D-06 765.0 - 8.88D-04 9.58D-06 - d= 0,ls=0.0,diis 5 -6316.3048296093 -1.40D-05 3.85D-05 6.99D-08 768.2 - 2.93D-04 5.87D-07 - d= 0,ls=0.0,diis 6 -6316.3048303151 -7.06D-07 1.75D-06 2.15D-10 771.5 - 1.50D-05 1.87D-09 - d= 0,ls=0.0,diis 7 -6316.3048303166 -1.58D-09 2.92D-07 5.61D-12 774.7 - 7.90D-07 9.04D-12 - - - Total DFT energy = -6316.304830316640 - One electron energy = -8693.311782576531 - Coulomb energy = 2544.280803949257 - Exchange-Corr. energy = -167.273851689365 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000050318 - - Total iterative time = 22.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.090239D+01 - MO Center= 5.0D-16, 4.3D-17, 4.1D-18, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.612154 1 Sb dxz 27 -0.308334 1 Sb dzz - 25 0.255177 1 Sb dyy 26 0.188900 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-6.128612D+00 - MO Center= 2.2D-16, 1.7D-16, 2.5D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.191292 1 Sb s 3 0.700668 1 Sb s - 2 -0.260378 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.512238D+00 - MO Center= 5.9D-17, -4.5D-16, -1.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.011881 1 Sb py 11 -0.596661 1 Sb py - 15 0.558283 1 Sb pz 12 -0.329194 1 Sb pz - 13 -0.189440 1 Sb px 8 -0.174428 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.512238D+00 - MO Center= -3.2D-16, 8.2D-17, 4.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.015253 1 Sb pz 12 -0.598649 1 Sb pz - 14 -0.505495 1 Sb py 11 0.298068 1 Sb py - 13 0.291901 1 Sb px 9 -0.175010 1 Sb pz - 10 -0.172121 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.512238D+00 - MO Center= -2.4D-16, 7.4D-16, 3.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.118202 1 Sb px 10 -0.659354 1 Sb px - 14 0.303384 1 Sb py 7 -0.192756 1 Sb px - 11 -0.178892 1 Sb py 15 -0.170445 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.747342D+00 - MO Center= -4.6D-17, 2.2D-16, 3.1D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.900685 1 Sb dxx 31 -0.898985 1 Sb dyy - 22 -0.329590 1 Sb dxx 25 0.328968 1 Sb dyy - 32 -0.298376 1 Sb dyz 30 0.244622 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.747342D+00 - MO Center= 2.8D-16, -2.2D-16, -6.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.606160 1 Sb dyz 30 -0.809607 1 Sb dxz - 26 -0.587746 1 Sb dyz 24 0.296262 1 Sb dxz - 28 0.200934 1 Sb dxx 31 -0.177135 1 Sb dyy - - Vector 21 Occ=1.000000D+00 E=-1.747342D+00 - MO Center= 4.3D-16, 2.4D-16, -1.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.620538 1 Sb dxz 32 0.848448 1 Sb dyz - 24 -0.593008 1 Sb dxz 26 -0.310475 1 Sb dyz - 29 -0.183774 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.747342D+00 - MO Center= -2.6D-16, -3.6D-16, -4.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.828894 1 Sb dxy 23 -0.669252 1 Sb dxy - 30 0.209142 1 Sb dxz - - Vector 23 Occ=1.000000D+00 E=-1.747342D+00 - MO Center= 1.4D-16, 2.3D-16, -3.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.062191 1 Sb dzz 31 -0.537802 1 Sb dyy - 28 -0.524390 1 Sb dxx 27 -0.388691 1 Sb dzz - 25 0.196799 1 Sb dyy 22 0.191891 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-7.267501D-01 - MO Center= -1.2D-15, 4.7D-16, 8.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.677909 1 Sb s 4 0.431306 1 Sb s - 6 0.413240 1 Sb s 3 0.227011 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.579962D-01 - MO Center= -2.4D-15, -9.5D-16, 1.3D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.920285 1 Sb py 14 -0.454006 1 Sb py - 20 -0.207435 1 Sb py 11 0.203699 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-3.579962D-01 - MO Center= -1.6D-15, -2.7D-15, 5.0D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.911128 1 Sb pz 15 -0.449488 1 Sb pz - 21 -0.205371 1 Sb pz 12 0.201672 1 Sb pz - 16 0.154531 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-3.579962D-01 - MO Center= 2.1D-15, 3.6D-15, 2.5D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.910252 1 Sb px 13 -0.449056 1 Sb px - 19 -0.205173 1 Sb px 10 0.201478 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.861507D-01 - MO Center= 8.9D-14, 2.0D-14, 8.7D-14, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.174361 1 Sb s 5 -1.894841 1 Sb s - 34 -1.313680 1 Sb dxx 37 -1.313680 1 Sb dyy - 39 -1.313680 1 Sb dzz 28 -0.510354 1 Sb dxx - 31 -0.510354 1 Sb dyy 33 -0.510354 1 Sb dzz - 4 -0.408688 1 Sb s 3 -0.343853 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.191217D-01 - MO Center= 2.5D-14, 5.5D-15, -5.0D-15, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.207223 1 Sb py 17 1.041513 1 Sb py - 21 -0.505179 1 Sb pz 18 -0.435835 1 Sb pz - 19 0.349609 1 Sb px 14 -0.346798 1 Sb py - 16 0.301619 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.191217D-01 - MO Center= -1.6D-14, 1.6D-14, 8.1D-15, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.026779 1 Sb px 16 0.885837 1 Sb px - 21 -0.668837 1 Sb pz 18 -0.577029 1 Sb pz - 20 -0.577237 1 Sb py 17 -0.498002 1 Sb py - 13 -0.294962 1 Sb px 15 0.192136 1 Sb pz - 14 0.165822 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.191217D-01 - MO Center= -6.9D-14, -1.4D-14, -9.3D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.064082 1 Sb pz 18 0.918020 1 Sb pz - 19 0.811369 1 Sb px 16 0.699995 1 Sb px - 15 -0.305678 1 Sb pz 13 -0.233081 1 Sb px - 20 0.210310 1 Sb py 17 0.181441 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.337850D-01 - MO Center= -1.9D-14, -2.2D-14, 1.5D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 -1.279140 1 Sb dyz 35 1.237660 1 Sb dxy - 32 0.409905 1 Sb dyz 29 -0.396613 1 Sb dxy - 36 0.307192 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 3.337850D-01 - MO Center= -9.1D-15, -5.9D-15, -1.3D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.275124 1 Sb dyz 35 1.236201 1 Sb dxy - 32 -0.408618 1 Sb dyz 29 -0.396145 1 Sb dxy - 36 0.328991 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 3.337850D-01 - MO Center= 4.3D-15, -9.4D-16, 3.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.749220 1 Sb dxz 30 -0.560544 1 Sb dxz - 35 -0.449858 1 Sb dxy 24 0.187160 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 3.337850D-01 - MO Center= 1.5D-16, 5.8D-17, -3.7D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.959188 1 Sb dyy 34 -0.833940 1 Sb dxx - 31 -0.307375 1 Sb dyy 28 0.267239 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 3.337850D-01 - MO Center= 1.3D-15, 2.2D-16, -5.5D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.035263 1 Sb dzz 34 -0.626100 1 Sb dxx - 37 -0.409163 1 Sb dyy 33 -0.331754 1 Sb dzz - 28 0.200636 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 9.012494D-01 - MO Center= -5.8D-15, 1.1D-16, -3.7D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.705412 1 Sb s 34 -2.606092 1 Sb dxx - 37 -2.606092 1 Sb dyy 39 -2.606092 1 Sb dzz - 28 -1.129852 1 Sb dxx 31 -1.129852 1 Sb dyy - 33 -1.129852 1 Sb dzz 5 0.914405 1 Sb s - 4 -0.668414 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.089872D+01 - MO Center= -1.7D-17, 1.8D-16, -5.8D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 -0.812133 1 Sb dzz 25 0.795873 1 Sb dyy - 26 0.511380 1 Sb dyz 24 -0.319740 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-6.112426D+00 - MO Center= 1.3D-16, -3.4D-16, 2.3D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.175642 1 Sb s 3 0.699285 1 Sb s - 2 -0.259985 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.493976D+00 - MO Center= 8.3D-17, -9.1D-17, -2.8D-18, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.162842 1 Sb py 11 -0.685812 1 Sb py - 8 -0.200513 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.493976D+00 - MO Center= 7.9D-16, -4.4D-16, -6.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.939580 1 Sb px 15 -0.688641 1 Sb pz - 10 -0.554139 1 Sb px 12 0.406142 1 Sb pz - 7 -0.162015 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.493976D+00 - MO Center= -2.4D-16, 1.4D-16, -2.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.938566 1 Sb pz 13 0.696674 1 Sb px - 12 -0.553541 1 Sb pz 10 -0.410879 1 Sb px - 9 -0.161841 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.734591D+00 - MO Center= -3.5D-17, -6.4D-17, 1.1D-15, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.821244 1 Sb dxz 24 -0.666156 1 Sb dxz - 29 -0.188785 1 Sb dxy 32 -0.177633 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.734591D+00 - MO Center= -2.0D-16, 7.4D-17, 2.1D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 -0.936332 1 Sb dyy 28 0.898528 1 Sb dxx - 25 0.342482 1 Sb dyy 22 -0.328654 1 Sb dxx - 30 -0.171545 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.734591D+00 - MO Center= -3.6D-17, -2.5D-16, 1.1D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.838354 1 Sb dyz 26 -0.672414 1 Sb dyz - 30 0.172437 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.734591D+00 - MO Center= -6.5D-17, 4.7D-16, 5.3D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.834805 1 Sb dxy 23 -0.671116 1 Sb dxy - 30 0.193851 1 Sb dxz - - Vector 23 Occ=1.000000D+00 E=-1.734591D+00 - MO Center= 2.5D-17, 2.4D-16, 2.1D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.065465 1 Sb dzz 28 -0.566896 1 Sb dxx - 31 -0.498569 1 Sb dyy 27 -0.389715 1 Sb dzz - 22 0.207353 1 Sb dxx 25 0.182361 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-5.252819D-01 - MO Center= 2.9D-16, 1.1D-16, 1.3D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.556177 1 Sb s 6 0.539603 1 Sb s - 4 0.517491 1 Sb s 3 0.221142 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-3.160666D-02 - MO Center= 4.0D-16, 3.2D-16, -2.7D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.603905 1 Sb py 20 -0.539213 1 Sb py - 14 -0.344283 1 Sb py 11 0.156264 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-3.160666D-02 - MO Center= 2.7D-15, 4.6D-15, -6.8D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.602337 1 Sb pz 21 -0.537813 1 Sb pz - 15 -0.343389 1 Sb pz 12 0.155858 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-3.160666D-02 - MO Center= -2.7D-15, -4.9D-16, 3.0D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.603548 1 Sb px 19 -0.538894 1 Sb px - 13 -0.344079 1 Sb px 10 0.156171 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.919193D-01 - MO Center= 7.5D-15, 8.2D-15, 9.2D-15, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.049364 1 Sb s 5 -1.963625 1 Sb s - 34 -1.262013 1 Sb dxx 37 -1.262013 1 Sb dyy - 39 -1.262013 1 Sb dzz 28 -0.453540 1 Sb dxx - 31 -0.453540 1 Sb dyy 33 -0.453540 1 Sb dzz - 3 -0.347088 1 Sb s 4 -0.347486 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.864581D-01 - MO Center= -2.5D-15, -5.3D-15, 1.7D-15, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.101400 1 Sb py 20 1.017941 1 Sb py - 16 0.774252 1 Sb px 19 0.715583 1 Sb px - 14 -0.397189 1 Sb py 13 -0.279213 1 Sb px - 18 -0.211540 1 Sb pz 21 -0.195510 1 Sb pz - 11 0.172538 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.864581D-01 - MO Center= 1.6D-15, -1.5D-15, -7.4D-16, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.117946 1 Sb px 19 1.033233 1 Sb px - 17 -0.778461 1 Sb py 20 -0.719473 1 Sb py - 13 -0.403156 1 Sb px 14 0.280730 1 Sb py - 10 0.175130 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.864581D-01 - MO Center= -8.3D-16, -5.8D-16, -9.3D-15, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.345754 1 Sb pz 21 1.243779 1 Sb pz - 15 -0.485309 1 Sb pz 12 0.210817 1 Sb pz - 17 0.195485 1 Sb py 20 0.180672 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.873906D-01 - MO Center= -3.8D-16, -3.6D-15, -7.6D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.706427 1 Sb dyz 32 -0.522835 1 Sb dyz - 35 -0.499851 1 Sb dxy 36 0.318610 1 Sb dxz - 26 0.173728 1 Sb dyz 29 0.153150 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 3.873906D-01 - MO Center= -3.5D-15, 3.1D-16, 2.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.680818 1 Sb dxz 35 0.650306 1 Sb dxy - 30 -0.514989 1 Sb dxz 29 -0.199248 1 Sb dxy - 24 0.171121 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 3.873906D-01 - MO Center= -3.1D-16, -2.0D-15, -9.5D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.609506 1 Sb dxy 36 -0.580171 1 Sb dxz - 38 0.579785 1 Sb dyz 29 -0.493139 1 Sb dxy - 30 0.177759 1 Sb dxz 32 -0.177641 1 Sb dyz - 23 0.163861 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.873906D-01 - MO Center= 2.3D-15, -2.3D-16, 3.4D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.041878 1 Sb dxx 39 -0.561957 1 Sb dzz - 37 -0.479921 1 Sb dyy 28 -0.319223 1 Sb dxx - 33 0.172179 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 3.873906D-01 - MO Center= -3.9D-17, 4.4D-16, -4.2D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.925974 1 Sb dyy 39 -0.878611 1 Sb dzz - 31 -0.283711 1 Sb dyy 33 0.269199 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 9.151970D-01 - MO Center= -1.5D-15, -1.2D-15, 3.2D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.795886 1 Sb s 34 -2.632894 1 Sb dxx - 37 -2.632894 1 Sb dyy 39 -2.632894 1 Sb dzz - 28 -1.159433 1 Sb dxx 31 -1.159433 1 Sb dyy - 33 -1.159433 1 Sb dzz 5 0.907919 1 Sb s - 4 -0.709766 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 8 7 9 11 - overlap 1.000 1.000 0.836 0.982 0.849 1.000 0.875 0.727 0.645 0.679 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 14 13 10 15 16 18 17 20 21 - overlap 0.820 0.844 0.718 0.636 1.000 0.917 0.869 0.878 0.963 0.837 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 22 23 24 25 26 27 28 29 30 - overlap 0.830 0.998 0.999 0.999 0.955 0.933 0.938 0.999 0.896 0.824 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 32 34 33 35 36 37 38 39 - overlap 0.811 0.829 0.778 0.812 0.772 0.772 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7524 (Exact = 3.7500) - - - Task times cpu: 24.3s wall: 24.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 LYP Correlation (C Lee, W Yang, RG Parr, Phys.Rev.B 37, 785 (1988) doi:10.1103/PhysRevB.37.785) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 776.6 - Time prior to 1st pass: 776.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.2224593743 -6.32D+03 1.11D-02 1.51D-02 779.7 - 3.16D-03 4.18D-03 - d= 0,ls=0.0,diis 2 -6315.2378215152 -1.54D-02 2.69D-03 1.58D-03 782.7 - 1.42D-03 4.84D-04 - d= 0,ls=0.0,diis 3 -6315.2388693501 -1.05D-03 1.33D-03 1.10D-04 785.8 - 9.19D-04 4.00D-05 - d= 0,ls=0.0,diis 4 -6315.2390201201 -1.51D-04 2.10D-04 1.70D-06 788.9 - 3.57D-04 4.23D-06 - d= 0,ls=0.0,diis 5 -6315.2390261429 -6.02D-06 2.95D-05 5.83D-08 792.0 - 8.08D-05 1.61D-07 - d= 0,ls=0.0,diis 6 -6315.2390263259 -1.83D-07 1.79D-06 7.04D-10 795.1 - 1.25D-06 8.09D-11 - - - Total DFT energy = -6315.239026325938 - One electron energy = -8692.952660199877 - Coulomb energy = 2543.908863881912 - Exchange-Corr. energy = -166.195230007973 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000060831 - - Total iterative time = 18.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.087190D+01 - MO Center= 3.4D-17, -4.4D-18, -2.1D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.955582 1 Sb dzz 22 -0.698035 1 Sb dxx - 25 -0.257547 1 Sb dyy 23 0.162302 1 Sb dxy - - Vector 15 Occ=1.000000D+00 E=-6.121825D+00 - MO Center= 1.2D-16, 1.5D-16, 1.1D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.188059 1 Sb s 3 0.701473 1 Sb s - 2 -0.259947 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.505110D+00 - MO Center= -3.8D-16, 2.3D-16, 2.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.169858 1 Sb pz 12 -0.689711 1 Sb pz - 9 -0.201613 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.505110D+00 - MO Center= -2.5D-16, 1.7D-16, 2.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.169073 1 Sb px 10 -0.689248 1 Sb px - 7 -0.201477 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.505110D+00 - MO Center= 6.2D-17, 3.7D-16, 1.2D-18, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.168143 1 Sb py 11 -0.688700 1 Sb py - 8 -0.201317 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.738709D+00 - MO Center= -5.0D-17, -1.8D-16, 4.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.812421 1 Sb dyz 26 -0.663347 1 Sb dyz - 30 -0.237315 1 Sb dxz 29 -0.197971 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.738709D+00 - MO Center= -3.4D-17, -2.3D-16, 2.8D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.797366 1 Sb dxy 23 -0.657837 1 Sb dxy - 30 -0.241699 1 Sb dxz 31 -0.156766 1 Sb dyy - 32 0.151004 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.738709D+00 - MO Center= 8.5D-17, -8.7D-16, 7.0D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.046449 1 Sb dyy 28 -0.589206 1 Sb dxx - 33 -0.457243 1 Sb dzz 25 -0.383001 1 Sb dyy - 29 0.243468 1 Sb dxy 22 0.215650 1 Sb dxx - 27 0.167351 1 Sb dzz - - Vector 22 Occ=1.000000D+00 E=-1.738709D+00 - MO Center= 3.1D-16, 1.8D-17, -2.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.781848 1 Sb dxz 24 -0.652157 1 Sb dxz - 32 0.270780 1 Sb dyz 29 0.242088 1 Sb dxy - 33 -0.163931 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.738709D+00 - MO Center= -1.2D-16, -3.4D-17, -8.3D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.938157 1 Sb dzz 28 0.877479 1 Sb dxx - 27 0.343366 1 Sb dzz 22 -0.321158 1 Sb dxx - 30 -0.282580 1 Sb dxz - - Vector 24 Occ=1.000000D+00 E=-7.154187D-01 - MO Center= -1.8D-15, -1.5D-15, 1.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.668095 1 Sb s 6 0.453926 1 Sb s - 4 0.427497 1 Sb s 3 0.225238 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.481814D-01 - MO Center= -2.9D-15, 6.0D-16, -1.3D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.907315 1 Sb pz 15 -0.450608 1 Sb pz - 21 -0.229365 1 Sb pz 12 0.202267 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-3.481814D-01 - MO Center= 2.7D-15, -7.6D-15, 2.8D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.907489 1 Sb px 13 -0.450695 1 Sb px - 19 -0.229409 1 Sb px 10 0.202306 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-3.481814D-01 - MO Center= -5.5D-15, 2.1D-15, -7.1D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.907844 1 Sb py 14 -0.450871 1 Sb py - 20 -0.229499 1 Sb py 11 0.202385 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.820663D-01 - MO Center= -2.1D-14, 1.6D-13, 4.2D-14, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.204096 1 Sb s 5 -1.893565 1 Sb s - 34 -1.328635 1 Sb dxx 37 -1.328635 1 Sb dyy - 39 -1.328635 1 Sb dzz 28 -0.516653 1 Sb dxx - 31 -0.516653 1 Sb dyy 33 -0.516653 1 Sb dzz - 4 -0.415394 1 Sb s 3 -0.345285 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.176746D-01 - MO Center= 3.3D-15, -2.4D-15, -4.5D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.347227 1 Sb pz 18 1.179258 1 Sb pz - 15 -0.395049 1 Sb pz 12 0.169908 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.176746D-01 - MO Center= 4.6D-15, -1.7D-15, 1.1D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.339685 1 Sb px 16 1.172656 1 Sb px - 13 -0.392837 1 Sb px 10 0.168956 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.176746D-01 - MO Center= 1.6D-14, -1.6D-13, -1.2D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.343005 1 Sb py 17 1.175562 1 Sb py - 14 -0.393811 1 Sb py 11 0.169375 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.429718D-01 - MO Center= 1.2D-15, -3.6D-15, 5.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.383384 1 Sb dyz 36 0.923328 1 Sb dxz - 35 0.704335 1 Sb dxy 32 -0.443289 1 Sb dyz - 30 -0.295869 1 Sb dxz 29 -0.225696 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 3.429718D-01 - MO Center= 5.6D-16, 6.0D-15, -1.5D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.543665 1 Sb dxz 38 -0.731566 1 Sb dyz - 35 -0.586757 1 Sb dxy 30 -0.494649 1 Sb dxz - 32 0.234421 1 Sb dyz 29 0.188019 1 Sb dxy - 24 0.165177 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 3.429718D-01 - MO Center= 3.0D-15, 8.6D-15, -1.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.556279 1 Sb dxy 38 -0.901906 1 Sb dyz - 29 -0.498691 1 Sb dxy 32 0.289005 1 Sb dyz - 23 0.166527 1 Sb dxy 36 0.164125 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 3.429718D-01 - MO Center= 1.7D-16, 3.7D-16, -1.8D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.040683 1 Sb dyy 39 -0.578034 1 Sb dzz - 34 -0.462648 1 Sb dxx 31 -0.333474 1 Sb dyy - 33 0.185224 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 3.429718D-01 - MO Center= 1.5D-16, -1.6D-16, -2.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.934566 1 Sb dxx 39 -0.867949 1 Sb dzz - 28 -0.299471 1 Sb dxx 33 0.278124 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 9.059584D-01 - MO Center= 2.9D-16, -1.0D-15, -2.2D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.680848 1 Sb s 34 -2.602018 1 Sb dxx - 37 -2.602018 1 Sb dyy 39 -2.602018 1 Sb dzz - 28 -1.136279 1 Sb dxx 31 -1.136279 1 Sb dyy - 33 -1.136279 1 Sb dzz 5 0.931889 1 Sb s - 4 -0.683113 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.086838D+01 - MO Center= -1.3D-16, -2.8D-17, 8.4D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.941526 1 Sb dxx 27 -0.744415 1 Sb dzz - 25 -0.197111 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-6.105917D+00 - MO Center= 3.5D-16, 1.1D-16, 3.8D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.173560 1 Sb s 3 0.700090 1 Sb s - 2 -0.259603 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.486817D+00 - MO Center= 5.4D-16, -5.1D-16, -3.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.169288 1 Sb pz 12 -0.689525 1 Sb pz - 9 -0.201581 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.486817D+00 - MO Center= -3.1D-16, 1.3D-16, -7.8D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.941650 1 Sb py 13 -0.693373 1 Sb px - 11 -0.555288 1 Sb py 10 0.408879 1 Sb px - 8 -0.162337 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.486817D+00 - MO Center= -1.5D-16, -3.0D-16, 2.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.943105 1 Sb px 14 0.693521 1 Sb py - 10 -0.556146 1 Sb px 11 -0.408967 1 Sb py - 7 -0.162588 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.726145D+00 - MO Center= -5.5D-18, 3.2D-16, -4.6D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.846218 1 Sb dyz 26 -0.675434 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.726145D+00 - MO Center= -4.3D-16, 1.1D-17, 5.9D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.496695 1 Sb dxy 31 -0.623592 1 Sb dyy - 23 -0.547562 1 Sb dxy 28 0.338726 1 Sb dxx - 33 0.284865 1 Sb dzz 25 0.228140 1 Sb dyy - - Vector 21 Occ=1.000000D+00 E=-1.726145D+00 - MO Center= 2.9D-16, 4.9D-16, 9.3D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.080704 1 Sb dxy 31 0.863159 1 Sb dyy - 28 -0.483333 1 Sb dxx 23 -0.395373 1 Sb dxy - 33 -0.379827 1 Sb dzz 25 -0.315785 1 Sb dyy - 22 0.176826 1 Sb dxx - - Vector 22 Occ=1.000000D+00 E=-1.726145D+00 - MO Center= 2.5D-16, 7.9D-18, -1.6D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.843540 1 Sb dxz 24 -0.674455 1 Sb dxz - - Vector 23 Occ=1.000000D+00 E=-1.726145D+00 - MO Center= 2.0D-17, -1.1D-17, 2.7D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.954629 1 Sb dzz 28 0.888475 1 Sb dxx - 27 0.349249 1 Sb dzz 22 -0.325046 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-5.189493D-01 - MO Center= 6.3D-15, 1.7D-15, 1.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.619612 1 Sb s 6 0.537623 1 Sb s - 4 0.480427 1 Sb s 3 0.225106 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-2.182948D-02 - MO Center= 2.0D-15, 1.1D-15, -2.8D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -0.547612 1 Sb pz 18 0.503046 1 Sb pz - 15 -0.298361 1 Sb pz 20 -0.180600 1 Sb py - 17 0.165902 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-2.182948D-02 - MO Center= -2.8D-15, -1.4D-15, 4.9D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.502501 1 Sb px 16 0.461606 1 Sb px - 13 -0.273783 1 Sb px 20 -0.237677 1 Sb py - 17 0.218334 1 Sb py 21 0.209719 1 Sb pz - 18 -0.192652 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-2.182948D-02 - MO Center= -1.6D-15, 2.1D-16, 3.6D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -0.513686 1 Sb py 17 0.471881 1 Sb py - 19 0.282821 1 Sb px 14 -0.279877 1 Sb py - 16 -0.259804 1 Sb px 13 0.154093 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.823082D-01 - MO Center= -1.0D-13, 4.7D-13, 3.7D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.350630 1 Sb s 5 -1.877990 1 Sb s - 34 -1.398946 1 Sb dxx 37 -1.398946 1 Sb dyy - 39 -1.398946 1 Sb dzz 28 -0.544425 1 Sb dxx - 31 -0.544425 1 Sb dyy 33 -0.544425 1 Sb dzz - 4 -0.435310 1 Sb s 3 -0.347320 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.538737D-01 - MO Center= -2.7D-15, -1.6D-15, -5.4D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.384566 1 Sb pz 21 1.232327 1 Sb pz - 15 -0.505047 1 Sb pz 12 0.219688 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.538737D-01 - MO Center= 1.2D-14, 2.7D-15, -6.5D-16, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.360303 1 Sb px 19 1.210732 1 Sb px - 13 -0.496197 1 Sb px 17 0.263022 1 Sb py - 20 0.234102 1 Sb py 10 0.215838 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.538737D-01 - MO Center= 8.8D-14, -4.6D-13, 1.5D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.360971 1 Sb py 20 1.211326 1 Sb py - 14 -0.496440 1 Sb py 16 -0.266044 1 Sb px - 19 -0.236791 1 Sb px 11 0.215944 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 4.122910D-01 - MO Center= -7.2D-16, -2.5D-15, -3.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.758773 1 Sb dyz 32 -0.540596 1 Sb dyz - 35 0.343535 1 Sb dxy 36 0.227901 1 Sb dxz - 26 0.179705 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 4.122910D-01 - MO Center= -9.7D-16, -1.8D-15, 1.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.295514 1 Sb dxz 35 1.256529 1 Sb dxy - 30 0.398203 1 Sb dxz 29 -0.386220 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 4.122910D-01 - MO Center= 2.8D-16, -1.4D-15, -2.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.251541 1 Sb dxy 36 1.238120 1 Sb dxz - 38 -0.404894 1 Sb dyz 29 -0.384687 1 Sb dxy - 30 -0.380562 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 4.122910D-01 - MO Center= 4.0D-17, 3.4D-16, -1.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.979235 1 Sb dyy 39 -0.800477 1 Sb dzz - 31 -0.300988 1 Sb dyy 33 0.246043 1 Sb dzz - 34 -0.178758 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 4.122910D-01 - MO Center= -1.4D-15, 2.8D-16, -5.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.027517 1 Sb dxx 39 -0.668567 1 Sb dzz - 37 -0.358950 1 Sb dyy 28 -0.315829 1 Sb dxx - 33 0.205498 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 9.132820D-01 - MO Center= 3.3D-15, -1.3D-14, -9.5D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.547130 1 Sb s 34 -2.573636 1 Sb dxx - 37 -2.573636 1 Sb dyy 39 -2.573636 1 Sb dzz - 28 -1.147084 1 Sb dxx 31 -1.147084 1 Sb dyy - 33 -1.147084 1 Sb dzz 5 1.001101 1 Sb s - 4 -0.718286 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 9 8 9 11 - overlap 1.000 1.000 0.936 0.766 0.728 1.000 0.624 0.855 0.758 0.954 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 13 14 15 16 18 17 19 20 - overlap 0.936 0.910 0.871 0.888 1.000 0.996 0.838 0.833 0.990 0.881 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.880 0.972 0.982 1.000 0.900 0.828 0.838 1.000 0.961 0.958 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 32 33 34 35 36 37 38 39 - overlap 0.957 0.884 0.821 0.771 0.959 0.959 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7511 (Exact = 3.7500) - - - Task times cpu: 20.4s wall: 20.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew81 Correlation (JP Perdew, A Zunger, Phys.Rev. B 23, 5048 (1981) doi:10.1103/PhysRevB.23.5048) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 796.9 - Time prior to 1st pass: 796.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6317.4957601805 -6.32D+03 1.18D-02 1.79D-02 800.0 - 3.82D-03 6.84D-03 - d= 0,ls=0.0,diis 2 -6317.5130740268 -1.73D-02 2.78D-03 1.83D-03 802.9 - 1.41D-03 5.88D-04 - d= 0,ls=0.0,diis 3 -6317.5142438403 -1.17D-03 1.58D-03 1.49D-04 805.8 - 9.55D-04 4.98D-05 - d= 0,ls=0.0,diis 4 -6317.5144445694 -2.01D-04 2.23D-04 1.95D-06 808.7 - 3.44D-04 4.80D-06 - d= 0,ls=0.0,diis 5 -6317.5144512416 -6.67D-06 3.02D-05 6.05D-08 811.6 - 7.61D-05 1.75D-07 - d= 0,ls=0.0,diis 6 -6317.5144514316 -1.90D-07 1.69D-06 7.52D-10 814.5 - 1.24D-06 3.87D-11 - - - Total DFT energy = -6317.514451431620 - One electron energy = -8693.462808251077 - Coulomb energy = 2544.437320052733 - Exchange-Corr. energy = -168.488963233276 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000056536 - - Total iterative time = 17.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.091439D+01 - MO Center= -1.7D-16, 8.2D-17, -1.9D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.991777 1 Sb dxx 27 -0.542258 1 Sb dzz - 25 -0.449518 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-6.149231D+00 - MO Center= -5.6D-17, 7.8D-17, 3.2D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.191523 1 Sb s 3 0.701197 1 Sb s - 2 -0.260047 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.531809D+00 - MO Center= -1.8D-16, 4.8D-16, 5.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.167882 1 Sb pz 12 -0.688248 1 Sb pz - 9 -0.201136 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.531809D+00 - MO Center= 1.7D-16, -3.5D-16, -1.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.124028 1 Sb py 11 -0.662404 1 Sb py - 13 -0.323666 1 Sb px 8 -0.193583 1 Sb py - 10 0.190741 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.531809D+00 - MO Center= 4.5D-16, -5.6D-17, 1.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.122945 1 Sb px 10 -0.661766 1 Sb px - 14 0.327024 1 Sb py 7 -0.193397 1 Sb px - 11 -0.192719 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.762987D+00 - MO Center= -2.1D-17, 2.2D-17, -4.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.803485 1 Sb dxz 24 -0.659660 1 Sb dxz - 32 -0.362699 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.762987D+00 - MO Center= 6.1D-17, -3.7D-17, -4.1D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.837618 1 Sb dxy 23 -0.672144 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.762987D+00 - MO Center= -7.6D-17, -4.8D-16, 3.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.802298 1 Sb dyz 26 -0.659225 1 Sb dyz - 30 0.366042 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.762987D+00 - MO Center= -2.7D-16, 1.7D-16, -2.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.036250 1 Sb dyy 28 -0.723721 1 Sb dxx - 25 -0.379028 1 Sb dyy 33 -0.312529 1 Sb dzz - 22 0.264715 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.762987D+00 - MO Center= -3.0D-18, -7.9D-17, -7.4D-19, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.016027 1 Sb dzz 28 -0.778418 1 Sb dxx - 27 -0.371632 1 Sb dzz 22 0.284721 1 Sb dxx - 31 -0.237609 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-7.332355D-01 - MO Center= -1.2D-15, -4.2D-16, 1.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.670436 1 Sb s 6 0.439552 1 Sb s - 4 0.431686 1 Sb s 3 0.225784 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.654095D-01 - MO Center= -2.2D-16, -1.5D-15, -9.1D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.915108 1 Sb pz 15 -0.452691 1 Sb pz - 21 -0.221248 1 Sb pz 12 0.203015 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-3.654095D-01 - MO Center= 2.1D-15, 1.3D-15, -5.8D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.912109 1 Sb px 13 -0.451207 1 Sb px - 19 -0.220522 1 Sb px 10 0.202350 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-3.654095D-01 - MO Center= 5.9D-16, 5.0D-16, -2.3D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.912219 1 Sb py 14 -0.451262 1 Sb py - 20 -0.220549 1 Sb py 11 0.202374 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.698114D-01 - MO Center= -5.9D-15, 3.5D-14, 3.9D-14, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.186487 1 Sb s 5 -1.895004 1 Sb s - 34 -1.320079 1 Sb dxx 37 -1.320079 1 Sb dyy - 39 -1.320079 1 Sb dzz 28 -0.513137 1 Sb dxx - 31 -0.513137 1 Sb dyy 33 -0.513137 1 Sb dzz - 4 -0.412159 1 Sb s 3 -0.344606 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.056637D-01 - MO Center= 1.4D-14, -1.5D-14, 3.8D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.241163 1 Sb py 17 1.080193 1 Sb py - 19 0.533817 1 Sb px 16 0.464585 1 Sb px - 14 -0.360647 1 Sb py 11 0.154961 1 Sb py - 13 -0.155112 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.056637D-01 - MO Center= 2.0D-14, -1.5D-14, -3.7D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.136155 1 Sb pz 18 0.988804 1 Sb pz - 19 -0.651433 1 Sb px 16 -0.566947 1 Sb px - 20 0.337957 1 Sb py 15 -0.330135 1 Sb pz - 17 0.294127 1 Sb py 13 0.189288 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.056637D-01 - MO Center= -4.2D-15, -1.4D-14, -5.9D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.058349 1 Sb px 16 0.921089 1 Sb px - 21 0.731161 1 Sb pz 18 0.636335 1 Sb pz - 20 -0.418006 1 Sb py 17 -0.363794 1 Sb py - 13 -0.307526 1 Sb px 15 -0.212455 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.256720D-01 - MO Center= -4.0D-14, -3.9D-16, -1.3D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.670432 1 Sb dxy 29 -0.533375 1 Sb dxy - 36 0.496827 1 Sb dxz 38 0.474668 1 Sb dyz - 23 0.177955 1 Sb dxy 30 -0.158639 1 Sb dxz - 32 -0.151563 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 3.256720D-01 - MO Center= 1.7D-14, 7.4D-15, -2.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.473414 1 Sb dxz 38 0.804325 1 Sb dyz - 35 -0.666785 1 Sb dxy 30 -0.470467 1 Sb dxz - 32 -0.256824 1 Sb dyz 29 0.212907 1 Sb dxy - 24 0.156966 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 3.256720D-01 - MO Center= -9.2D-16, 1.6D-15, 1.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.546041 1 Sb dyz 36 -0.919078 1 Sb dxz - 32 -0.493657 1 Sb dyz 30 0.293465 1 Sb dxz - 35 -0.165965 1 Sb dxy 26 0.164703 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.256720D-01 - MO Center= 5.7D-16, 1.4D-17, 6.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.933567 1 Sb dxx 39 -0.869229 1 Sb dzz - 28 -0.298091 1 Sb dxx 33 0.277548 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 3.256720D-01 - MO Center= 4.3D-16, 5.7D-16, -4.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.040845 1 Sb dyy 39 -0.576140 1 Sb dzz - 34 -0.464705 1 Sb dxx 31 -0.332346 1 Sb dyy - 33 0.183964 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 8.904518D-01 - MO Center= -3.2D-17, -2.7D-16, -2.8D-17, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.694902 1 Sb s 34 -2.604464 1 Sb dxx - 37 -2.604464 1 Sb dyy 39 -2.604464 1 Sb dzz - 28 -1.132694 1 Sb dxx 31 -1.132694 1 Sb dyy - 33 -1.132694 1 Sb dzz 5 0.921430 1 Sb s - 4 -0.675474 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.091093D+01 - MO Center= -3.0D-16, -2.4D-17, 1.9D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.903317 1 Sb dxx 27 -0.797775 1 Sb dzz - 24 0.155290 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-6.133545D+00 - MO Center= 5.1D-17, 1.1D-16, 2.7D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.176774 1 Sb s 3 0.699816 1 Sb s - 2 -0.259703 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.513718D+00 - MO Center= 2.7D-16, -1.3D-17, -4.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.134647 1 Sb pz 12 -0.668801 1 Sb pz - 14 0.289807 1 Sb py 9 -0.195474 1 Sb pz - 11 -0.170823 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.513718D+00 - MO Center= -2.2D-16, -2.7D-16, -2.0D-18, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.134738 1 Sb py 11 -0.668855 1 Sb py - 15 -0.289621 1 Sb pz 8 -0.195490 1 Sb py - 12 0.170713 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.513718D+00 - MO Center= -2.9D-16, -1.4D-18, 2.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.170990 1 Sb px 10 -0.690223 1 Sb px - 7 -0.201735 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.750372D+00 - MO Center= 8.0D-17, -1.6D-17, -3.0D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.389511 1 Sb dxz 32 1.083608 1 Sb dyz - 29 -0.534194 1 Sb dxy 24 -0.508024 1 Sb dxz - 26 -0.396182 1 Sb dyz 23 0.195309 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.750372D+00 - MO Center= -2.5D-16, 5.4D-17, 8.1D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.252969 1 Sb dxy 30 1.105199 1 Sb dxz - 32 -0.788794 1 Sb dyz 23 -0.458103 1 Sb dxy - 24 -0.404076 1 Sb dxz 26 0.288394 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.750372D+00 - MO Center= -9.5D-17, 1.5D-16, -1.6D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.266277 1 Sb dyz 29 1.247124 1 Sb dxy - 30 -0.509316 1 Sb dxz 26 -0.462968 1 Sb dyz - 23 -0.455966 1 Sb dxy 24 0.186213 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.750372D+00 - MO Center= -1.6D-16, 2.9D-16, 3.2D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.062309 1 Sb dyy 33 -0.564045 1 Sb dzz - 28 -0.498264 1 Sb dxx 25 -0.388395 1 Sb dyy - 27 0.206223 1 Sb dzz 22 0.182172 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.750372D+00 - MO Center= 2.6D-16, -1.5D-17, -6.6D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.943929 1 Sb dxx 33 -0.902299 1 Sb dzz - 22 -0.345113 1 Sb dxx 27 0.329893 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-5.329322D-01 - MO Center= 2.0D-15, 2.1D-15, 1.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.618408 1 Sb s 6 0.532027 1 Sb s - 4 0.486842 1 Sb s 3 0.225425 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-3.515703D-02 - MO Center= 1.3D-15, -1.3D-17, 1.4D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -0.556318 1 Sb pz 18 0.517643 1 Sb pz - 15 -0.305674 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-3.515703D-02 - MO Center= -3.2D-15, 2.9D-15, -6.5D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.570165 1 Sb px 16 0.530527 1 Sb px - 13 -0.313283 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-3.515703D-02 - MO Center= -1.6D-15, -3.2D-15, 2.2D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -0.569906 1 Sb py 17 0.530287 1 Sb py - 14 -0.313140 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.695981D-01 - MO Center= -1.7D-13, 4.9D-14, 2.9D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.346086 1 Sb s 5 -1.876810 1 Sb s - 34 -1.396790 1 Sb dxx 37 -1.396790 1 Sb dyy - 39 -1.396790 1 Sb dzz 28 -0.545238 1 Sb dxx - 31 -0.545238 1 Sb dyy 33 -0.545238 1 Sb dzz - 4 -0.437468 1 Sb s 3 -0.347177 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.407208D-01 - MO Center= 2.8D-15, -4.0D-14, 1.4D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.305616 1 Sb py 20 1.164885 1 Sb py - 14 -0.475295 1 Sb py 18 -0.460831 1 Sb pz - 21 -0.411158 1 Sb pz 11 0.206578 1 Sb py - 15 0.167760 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.407208D-01 - MO Center= -1.1D-15, 1.2D-15, -7.5D-16, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.261791 1 Sb pz 21 1.125784 1 Sb pz - 17 0.462568 1 Sb py 15 -0.459341 1 Sb pz - 20 0.412709 1 Sb py 16 0.339544 1 Sb px - 19 0.302945 1 Sb px 12 0.199644 1 Sb pz - 14 -0.168393 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.407208D-01 - MO Center= 1.7D-13, -6.5D-15, -4.2D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.342277 1 Sb px 19 1.197595 1 Sb px - 13 -0.488641 1 Sb px 18 -0.341899 1 Sb pz - 21 -0.305046 1 Sb pz 10 0.212379 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.981670D-01 - MO Center= 2.2D-15, -2.5D-16, -3.6D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.234084 1 Sb dyz 36 -1.077999 1 Sb dxz - 35 -0.760408 1 Sb dxy 32 -0.377527 1 Sb dyz - 30 0.329778 1 Sb dxz 29 0.232622 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 3.981670D-01 - MO Center= 3.9D-17, -3.0D-15, 8.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.637160 1 Sb dxy 36 -0.557056 1 Sb dxz - 38 0.522171 1 Sb dyz 29 -0.500835 1 Sb dxy - 30 0.170413 1 Sb dxz 23 0.166321 1 Sb dxy - 32 -0.159741 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 3.981670D-01 - MO Center= -1.7D-15, -1.7D-15, -2.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.338235 1 Sb dxz 38 1.211462 1 Sb dyz - 30 -0.409389 1 Sb dxz 32 -0.370607 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.981670D-01 - MO Center= 7.3D-18, 4.5D-16, -1.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.911372 1 Sb dyy 39 -0.894853 1 Sb dzz - 31 -0.278804 1 Sb dyy 33 0.273751 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 3.981670D-01 - MO Center= -7.6D-16, 7.8D-17, -9.5D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.042824 1 Sb dxx 39 -0.535718 1 Sb dzz - 37 -0.507106 1 Sb dyy 28 -0.319018 1 Sb dxx - 33 0.163885 1 Sb dzz 31 0.155132 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 8.991721D-01 - MO Center= 1.9D-15, -2.3D-16, -3.1D-17, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.549876 1 Sb s 34 -2.573305 1 Sb dxx - 37 -2.573305 1 Sb dyy 39 -2.573305 1 Sb dzz - 28 -1.142365 1 Sb dxx 31 -1.142365 1 Sb dyy - 33 -1.142365 1 Sb dzz 5 0.994362 1 Sb s - 4 -0.709974 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 0.938 0.852 0.790 1.000 0.733 0.900 0.667 0.990 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 20 20 - overlap 0.800 0.806 0.932 0.932 1.000 0.958 0.920 0.962 0.638 0.720 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 22 23 24 25 26 27 28 29 30 - overlap 0.710 0.961 0.965 1.000 0.897 0.909 0.915 0.999 0.827 0.701 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 33 34 32 36 35 37 38 39 - overlap 0.611 0.829 0.889 0.927 0.902 0.902 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7511 (Exact = 3.7500) - - - Task times cpu: 19.4s wall: 19.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew86 Correlation (JP Perdew, Phys.Rev. B 33, 8822 (1986) doi:10.1103/PhysRevB.33.8822) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 816.4 - Time prior to 1st pass: 816.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.7311382595 -6.32D+03 1.14D-02 1.88D-02 819.6 - 3.62D-03 8.32D-03 - d= 0,ls=0.0,diis 2 -6315.7478603083 -1.67D-02 3.02D-03 1.88D-03 822.7 - 1.21D-03 4.76D-04 - d= 0,ls=0.0,diis 3 -6315.7491082561 -1.25D-03 1.55D-03 1.47D-04 825.9 - 7.78D-04 4.16D-05 - d= 0,ls=0.0,diis 4 -6315.7492998599 -1.92D-04 2.67D-04 2.56D-06 829.0 - 3.24D-04 4.97D-06 - d= 0,ls=0.0,diis 5 -6315.7493076209 -7.76D-06 3.31D-05 7.56D-08 832.1 - 8.12D-05 2.00D-07 - d= 0,ls=0.0,diis 6 -6315.7493078507 -2.30D-07 1.52D-06 6.85D-10 835.2 - 1.73D-06 6.02D-11 - - - Total DFT energy = -6315.749307850684 - One electron energy = -8693.256585292927 - Coulomb energy = 2544.224402025988 - Exchange-Corr. energy = -166.717124583744 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000056903 - - Total iterative time = 18.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.088460D+01 - MO Center= 1.6D-17, -3.0D-17, -8.2D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.957275 1 Sb dyy 27 -0.696396 1 Sb dzz - 22 -0.260879 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-6.137180D+00 - MO Center= 2.4D-16, -1.6D-16, 1.4D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.186763 1 Sb s 3 0.701324 1 Sb s - 2 -0.259764 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.519336D+00 - MO Center= 4.6D-16, -1.1D-15, -8.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.126368 1 Sb py 11 -0.663876 1 Sb py - 15 -0.317392 1 Sb pz 8 -0.194038 1 Sb py - 12 0.187069 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.519336D+00 - MO Center= -1.1D-15, -6.4D-16, 1.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.947461 1 Sb px 15 0.671604 1 Sb pz - 10 -0.558429 1 Sb px 12 -0.395840 1 Sb pz - 7 -0.163218 1 Sb px 14 0.150938 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.519336D+00 - MO Center= -9.1D-16, 6.1D-16, -1.2D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.905388 1 Sb pz 13 -0.686848 1 Sb px - 12 -0.533631 1 Sb pz 10 0.404825 1 Sb px - 14 0.282895 1 Sb py 11 -0.166737 1 Sb py - 9 -0.155970 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.751488D+00 - MO Center= -6.1D-18, -1.0D-16, 5.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.838209 1 Sb dyz 26 -0.672659 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.751488D+00 - MO Center= 2.1D-16, 1.9D-16, -2.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.821413 1 Sb dxy 23 -0.666513 1 Sb dxy - 30 -0.260579 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.751488D+00 - MO Center= 2.0D-16, 8.6D-18, 3.7D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.817022 1 Sb dxz 24 -0.664906 1 Sb dxz - 29 0.262372 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.751488D+00 - MO Center= 9.8D-16, -3.8D-16, -1.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.015129 1 Sb dxx 31 -0.774551 1 Sb dyy - 22 -0.371468 1 Sb dxx 25 0.283433 1 Sb dyy - 33 -0.240577 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.751488D+00 - MO Center= 3.1D-16, 5.7D-16, 1.8D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.035231 1 Sb dzz 31 -0.725630 1 Sb dyy - 27 -0.378824 1 Sb dzz 28 -0.309601 1 Sb dxx - 25 0.265531 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-7.296904D-01 - MO Center= 8.2D-16, 2.4D-15, -1.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.666715 1 Sb s 6 0.437145 1 Sb s - 4 0.427493 1 Sb s 3 0.225038 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.632000D-01 - MO Center= -1.2D-15, 8.3D-15, -1.0D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.856967 1 Sb pz 15 -0.424464 1 Sb pz - 16 -0.319027 1 Sb px 21 -0.208012 1 Sb pz - 12 0.190430 1 Sb pz 13 0.158017 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-3.632000D-01 - MO Center= -2.1D-15, -2.6D-15, -9.0D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.841310 1 Sb px 13 -0.416709 1 Sb px - 18 0.308616 1 Sb pz 19 -0.204212 1 Sb px - 10 0.186950 1 Sb px 17 0.183257 1 Sb py - 15 -0.152861 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-3.632000D-01 - MO Center= -5.3D-15, 7.9D-16, -5.0D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.895872 1 Sb py 14 -0.443734 1 Sb py - 20 -0.217456 1 Sb py 11 0.199075 1 Sb py - 16 -0.164466 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.747246D-01 - MO Center= -2.9D-14, 1.8D-14, 1.0D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.166073 1 Sb s 5 -1.903627 1 Sb s - 34 -1.310714 1 Sb dxx 37 -1.310714 1 Sb dyy - 39 -1.310714 1 Sb dzz 28 -0.504263 1 Sb dxx - 31 -0.504263 1 Sb dyy 33 -0.504263 1 Sb dzz - 4 -0.401536 1 Sb s 3 -0.344576 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.130277D-01 - MO Center= -2.4D-14, -1.1D-14, 6.6D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.174508 1 Sb py 17 1.022700 1 Sb py - 21 -0.666392 1 Sb pz 18 -0.580259 1 Sb pz - 14 -0.341800 1 Sb py 15 0.193931 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.130277D-01 - MO Center= 1.5D-14, -1.5D-14, -1.9D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.176631 1 Sb pz 18 1.024549 1 Sb pz - 20 0.666654 1 Sb py 17 0.580487 1 Sb py - 15 -0.342418 1 Sb pz 14 -0.194007 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.130277D-01 - MO Center= 3.5D-14, -2.7D-14, 9.9D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.350306 1 Sb px 16 1.175776 1 Sb px - 13 -0.392960 1 Sb px 10 0.168907 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.265169D-01 - MO Center= -3.5D-16, -3.0D-15, -1.4D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.507451 1 Sb dyz 36 0.977555 1 Sb dxz - 32 -0.483085 1 Sb dyz 30 -0.313272 1 Sb dxz - 35 -0.185297 1 Sb dxy 26 0.161289 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 3.265169D-01 - MO Center= 1.2D-14, 6.5D-16, -2.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.755294 1 Sb dxy 29 -0.562510 1 Sb dxy - 36 0.421835 1 Sb dxz 23 0.187807 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 3.265169D-01 - MO Center= 3.1D-15, 2.7D-14, -8.3D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.459036 1 Sb dxz 38 -0.993277 1 Sb dyz - 30 -0.467570 1 Sb dxz 35 -0.383344 1 Sb dxy - 32 0.318310 1 Sb dyz 24 0.156109 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 3.265169D-01 - MO Center= 1.3D-15, 1.9D-15, 5.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.038717 1 Sb dzz 37 -0.599252 1 Sb dyy - 34 -0.439465 1 Sb dxx 33 -0.332872 1 Sb dzz - 31 0.192039 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 3.265169D-01 - MO Center= -6.9D-15, 5.8D-16, 4.4D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.945682 1 Sb dxx 37 -0.853431 1 Sb dyy - 28 -0.303058 1 Sb dxx 31 0.273495 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 8.957332D-01 - MO Center= 4.2D-16, 1.4D-16, -1.8D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.712807 1 Sb s 34 -2.609381 1 Sb dxx - 37 -2.609381 1 Sb dyy 39 -2.609381 1 Sb dzz - 28 -1.137691 1 Sb dxx 31 -1.137691 1 Sb dyy - 33 -1.137691 1 Sb dzz 5 0.920638 1 Sb s - 4 -0.681292 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.088118D+01 - MO Center= -1.0D-16, 3.1D-17, 4.2D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.979036 1 Sb dzz 22 -0.631023 1 Sb dxx - 25 -0.348013 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-6.121591D+00 - MO Center= 5.6D-16, 2.7D-16, 2.9D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.172185 1 Sb s 3 0.699988 1 Sb s - 2 -0.259440 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.501129D+00 - MO Center= -1.3D-16, -2.2D-16, 2.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.127304 1 Sb py 11 -0.664551 1 Sb py - 13 0.311185 1 Sb px 8 -0.194257 1 Sb py - 10 -0.183445 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-4.501129D+00 - MO Center= 3.1D-16, 7.9D-17, -4.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.965443 1 Sb pz 13 -0.623815 1 Sb px - 12 -0.569134 1 Sb pz 10 0.367742 1 Sb px - 14 0.223691 1 Sb py 9 -0.166365 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.501129D+00 - MO Center= 7.5D-16, 7.1D-17, 1.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.940895 1 Sb px 15 0.659976 1 Sb pz - 10 -0.554662 1 Sb px 12 -0.389059 1 Sb pz - 14 -0.224529 1 Sb py 7 -0.162135 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.738177D+00 - MO Center= 5.9D-18, 1.5D-16, -1.9D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.845655 1 Sb dyz 26 -0.675081 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.738177D+00 - MO Center= -6.5D-17, -9.1D-16, 2.3D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.843496 1 Sb dxy 23 -0.674291 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.738177D+00 - MO Center= -2.2D-16, -3.6D-16, -1.4D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.749887 1 Sb dxz 24 -0.640052 1 Sb dxz - 31 -0.335646 1 Sb dyy 28 0.214104 1 Sb dxx - - Vector 22 Occ=1.000000D+00 E=-1.738177D+00 - MO Center= -2.4D-16, 2.4D-16, 8.8D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.043161 1 Sb dxx 33 -0.603805 1 Sb dzz - 31 -0.439356 1 Sb dyy 22 -0.381554 1 Sb dxx - 30 -0.337916 1 Sb dxz 27 0.220852 1 Sb dzz - 25 0.160702 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.738177D+00 - MO Center= -1.4D-16, 4.0D-16, 6.0D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.910380 1 Sb dyy 33 -0.871653 1 Sb dzz - 30 0.478087 1 Sb dxz 25 -0.332987 1 Sb dyy - 27 0.318822 1 Sb dzz 24 -0.174869 1 Sb dxz - - Vector 24 Occ=1.000000D+00 E=-5.224871D-01 - MO Center= 3.9D-15, -4.1D-16, 2.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.623923 1 Sb s 6 0.517535 1 Sb s - 4 0.485722 1 Sb s 3 0.226434 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-2.253906D-02 - MO Center= 1.9D-15, 1.0D-16, 1.8D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -0.421265 1 Sb pz 18 0.410816 1 Sb pz - 19 0.363744 1 Sb px 16 -0.354722 1 Sb px - 15 -0.240418 1 Sb pz 13 0.207590 1 Sb px - 20 -0.156122 1 Sb py 17 0.152250 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-2.253906D-02 - MO Center= 9.4D-15, 3.0D-16, 6.2D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -0.524824 1 Sb py 17 0.511806 1 Sb py - 14 -0.299519 1 Sb py 21 0.237198 1 Sb pz - 18 -0.231315 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-2.253906D-02 - MO Center= 8.7D-16, 7.1D-15, -4.9D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.446535 1 Sb px 16 0.435459 1 Sb px - 21 -0.316892 1 Sb pz 18 0.309032 1 Sb pz - 13 -0.254839 1 Sb px 20 -0.185295 1 Sb py - 15 -0.180852 1 Sb pz 17 0.180699 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.856479D-01 - MO Center= -1.2D-14, 2.8D-14, -3.8D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.326666 1 Sb s 5 -1.880658 1 Sb s - 34 -1.386996 1 Sb dxx 37 -1.386996 1 Sb dyy - 39 -1.386996 1 Sb dzz 28 -0.538987 1 Sb dxx - 31 -0.538987 1 Sb dyy 33 -0.538987 1 Sb dzz - 4 -0.429838 1 Sb s 3 -0.346572 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.550462D-01 - MO Center= -9.2D-14, -2.0D-14, 3.5D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.335419 1 Sb pz 21 1.202131 1 Sb pz - 15 -0.485201 1 Sb pz 16 -0.339866 1 Sb px - 19 -0.305944 1 Sb px 12 0.210871 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.550462D-01 - MO Center= 9.9D-14, -8.2D-16, 2.2D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.337827 1 Sb px 19 1.204298 1 Sb px - 13 -0.486075 1 Sb px 18 0.337908 1 Sb pz - 21 0.304181 1 Sb pz 10 0.211251 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.550462D-01 - MO Center= -2.7D-16, -4.3D-15, -3.3D-16, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.377363 1 Sb py 20 1.239888 1 Sb py - 14 -0.500440 1 Sb py 11 0.217494 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 4.093516D-01 - MO Center= 3.6D-15, -4.6D-15, 2.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.523552 1 Sb dxz 38 -0.857601 1 Sb dyz - 30 -0.466707 1 Sb dxz 35 -0.454500 1 Sb dxy - 32 0.262707 1 Sb dyz 24 0.155063 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 4.093516D-01 - MO Center= -7.9D-16, -1.4D-15, 9.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.568961 1 Sb dyz 36 0.894522 1 Sb dxz - 32 -0.480617 1 Sb dyz 30 -0.274017 1 Sb dxz - 26 0.159684 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 4.093516D-01 - MO Center= -9.2D-15, -5.3D-15, 8.3D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.747924 1 Sb dxy 29 -0.535438 1 Sb dxy - 36 0.376670 1 Sb dxz 38 -0.257178 1 Sb dyz - 23 0.177899 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 4.093516D-01 - MO Center= -3.5D-15, -3.0D-16, 4.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.014647 1 Sb dxx 37 -0.716328 1 Sb dyy - 28 -0.310815 1 Sb dxx 39 -0.298319 1 Sb dzz - 31 0.219431 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 4.093516D-01 - MO Center= -7.4D-16, -6.5D-16, -1.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.999379 1 Sb dzz 37 -0.758042 1 Sb dyy - 33 -0.306138 1 Sb dzz 34 -0.241338 1 Sb dxx - 31 0.232209 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 9.124045D-01 - MO Center= 5.6D-16, -4.7D-16, 4.8D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.567924 1 Sb s 34 -2.577702 1 Sb dxx - 37 -2.577702 1 Sb dyy 39 -2.577702 1 Sb dzz - 28 -1.143012 1 Sb dxx 31 -1.143012 1 Sb dyy - 33 -1.143012 1 Sb dzz 5 0.987032 1 Sb s - 4 -0.708927 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 8 9 7 10 - overlap 1.000 1.000 0.966 0.875 0.845 1.000 0.717 0.717 0.994 0.916 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 14 13 15 16 18 17 19 20 - overlap 0.821 0.856 0.812 0.794 1.000 0.950 0.949 0.996 0.994 0.988 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 27 26 28 31 29 - overlap 0.947 0.917 0.914 1.000 0.875 0.924 0.907 1.000 0.804 0.779 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 33 34 32 36 35 37 38 39 - overlap 0.938 0.991 0.993 0.996 0.980 0.980 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7512 (Exact = 3.7500) - - - Task times cpu: 20.8s wall: 20.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 Perdew91 Correlation (JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, C. Fiolhais, Phys.Rev. B 46, 6671 (1992) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 837.1 - Time prior to 1st pass: 837.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.5843040343 -6.32D+03 1.16D-02 1.71D-02 840.2 - 4.51D-03 6.62D-03 - d= 0,ls=0.0,diis 2 -6315.6017699082 -1.75D-02 3.12D-03 2.01D-03 843.3 - 1.03D-03 4.46D-04 - d= 0,ls=0.0,diis 3 -6315.6030226099 -1.25D-03 1.55D-03 1.49D-04 846.5 - 6.56D-04 3.36D-05 - d= 0,ls=0.0,diis 4 -6315.6032029904 -1.80D-04 2.34D-04 2.16D-06 849.6 - 3.38D-04 4.86D-06 - d= 0,ls=0.0,diis 5 -6315.6032101607 -7.17D-06 3.74D-05 7.88D-08 852.8 - 9.80D-05 2.55D-07 - d= 0,ls=0.0,diis 6 -6315.6032104599 -2.99D-07 1.42D-06 5.58D-10 855.9 - 1.62D-06 1.02D-10 - - - Total DFT energy = -6315.603210459858 - One electron energy = -8693.387477358901 - Coulomb energy = 2544.358218875492 - Exchange-Corr. energy = -166.573951976448 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000056156 - - Total iterative time = 18.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.088251D+01 - MO Center= 1.7D-16, 1.5D-17, 8.2D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.926616 1 Sb dxx 27 -0.773740 1 Sb dzz - 25 -0.152876 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-6.134166D+00 - MO Center= 2.3D-16, 1.5D-16, 1.1D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.185252 1 Sb s 3 0.701420 1 Sb s - 2 -0.259748 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.516919D+00 - MO Center= 1.1D-17, -9.9D-17, -9.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.152951 1 Sb pz 12 -0.679536 1 Sb pz - 13 0.205917 1 Sb px 9 -0.198616 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.516919D+00 - MO Center= -2.4D-17, 1.3D-16, -2.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.161983 1 Sb py 11 -0.684859 1 Sb py - 8 -0.200172 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.516919D+00 - MO Center= -6.4D-16, 5.8D-16, -1.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.143833 1 Sb px 10 -0.674162 1 Sb px - 15 -0.204586 1 Sb pz 7 -0.197046 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.748791D+00 - MO Center= 3.4D-17, -1.7D-16, 5.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.815725 1 Sb dyz 26 -0.664380 1 Sb dyz - 30 -0.302883 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.748791D+00 - MO Center= -1.1D-16, -1.6D-17, -1.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.815578 1 Sb dxz 24 -0.664326 1 Sb dxz - 32 0.302925 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.748791D+00 - MO Center= -1.4D-16, 2.0D-16, 2.9D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.840695 1 Sb dxy 23 -0.673517 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.748791D+00 - MO Center= 4.2D-16, -5.4D-16, -3.3D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.943964 1 Sb dxx 31 -0.894783 1 Sb dyy - 22 -0.345400 1 Sb dxx 25 0.327404 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.748791D+00 - MO Center= 3.7D-17, -7.1D-17, 7.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.061708 1 Sb dzz 31 -0.573397 1 Sb dyy - 28 -0.488312 1 Sb dxx 27 -0.388483 1 Sb dzz - 25 0.209808 1 Sb dyy 22 0.178675 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-7.270722D-01 - MO Center= -2.3D-15, -1.3D-15, 6.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.665970 1 Sb s 4 0.425846 1 Sb s - 6 0.426060 1 Sb s 3 0.224772 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.613623D-01 - MO Center= -2.3D-15, -6.9D-15, -2.3D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.853907 1 Sb pz 15 -0.422641 1 Sb pz - 16 0.321866 1 Sb px 21 -0.205616 1 Sb pz - 12 0.189588 1 Sb pz 13 -0.159307 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-3.613623D-01 - MO Center= 9.4D-15, 3.1D-15, -2.8D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.752083 1 Sb px 17 0.412258 1 Sb py - 13 -0.372243 1 Sb px 18 -0.321522 1 Sb pz - 14 -0.204047 1 Sb py 19 -0.181098 1 Sb px - 10 0.166981 1 Sb px 15 0.159137 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-3.613623D-01 - MO Center= 1.2D-15, 1.9D-15, 9.6D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.814124 1 Sb py 16 -0.411990 1 Sb px - 14 -0.402950 1 Sb py 13 0.203914 1 Sb px - 20 -0.196037 1 Sb py 11 0.180756 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.799303D-01 - MO Center= -6.8D-14, 3.9D-14, 4.3D-15, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.172903 1 Sb s 5 -1.901870 1 Sb s - 34 -1.313940 1 Sb dxx 37 -1.313940 1 Sb dyy - 39 -1.313940 1 Sb dzz 28 -0.506475 1 Sb dxx - 31 -0.506475 1 Sb dyy 33 -0.506475 1 Sb dzz - 4 -0.403997 1 Sb s 3 -0.344736 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.156580D-01 - MO Center= 4.0D-15, -4.3D-14, -2.5D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.196426 1 Sb py 17 1.040724 1 Sb py - 21 0.608615 1 Sb pz 18 0.529410 1 Sb pz - 14 -0.347601 1 Sb py 15 -0.176823 1 Sb pz - 19 -0.167062 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.156580D-01 - MO Center= 2.4D-15, 1.2D-14, -2.6D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.924439 1 Sb pz 18 0.804133 1 Sb pz - 19 -0.798005 1 Sb px 16 -0.694153 1 Sb px - 20 -0.581686 1 Sb py 17 -0.505985 1 Sb py - 15 -0.268580 1 Sb pz 13 0.231847 1 Sb px - 14 0.168999 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.156580D-01 - MO Center= 1.1D-15, -1.5D-14, 6.9D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.079368 1 Sb px 16 0.938900 1 Sb px - 21 0.777662 1 Sb pz 18 0.676457 1 Sb pz - 13 -0.313592 1 Sb px 20 -0.244875 1 Sb py - 15 -0.225937 1 Sb pz 17 -0.213007 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.272738D-01 - MO Center= 1.8D-15, 7.3D-15, 9.6D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.479928 1 Sb dxy 38 1.006792 1 Sb dyz - 29 -0.474079 1 Sb dxy 32 -0.322515 1 Sb dyz - 36 0.242002 1 Sb dxz 23 0.158266 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 3.272738D-01 - MO Center= -1.8D-15, 4.5D-16, -4.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.725851 1 Sb dxz 30 -0.552858 1 Sb dxz - 38 -0.527230 1 Sb dyz 24 0.184565 1 Sb dxz - 32 0.168893 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 3.272738D-01 - MO Center= -2.6D-15, 2.4D-16, 7.2D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.403845 1 Sb dyz 35 -1.032638 1 Sb dxy - 36 0.474605 1 Sb dxz 32 -0.449707 1 Sb dyz - 29 0.330795 1 Sb dxy 30 -0.152035 1 Sb dxz - 26 0.150129 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.272738D-01 - MO Center= 5.7D-14, 4.3D-15, -1.4D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.009586 1 Sb dxx 39 -0.730943 1 Sb dzz - 28 -0.323410 1 Sb dxx 37 -0.278643 1 Sb dyy - 33 0.234150 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 3.272738D-01 - MO Center= -5.4D-16, -2.0D-15, -5.6D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.004898 1 Sb dyy 39 -0.743762 1 Sb dzz - 31 -0.321908 1 Sb dyy 34 -0.261136 1 Sb dxx - 33 0.238256 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 8.975472D-01 - MO Center= 3.7D-16, -3.3D-16, -5.6D-17, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.708942 1 Sb s 34 -2.608413 1 Sb dxx - 37 -2.608413 1 Sb dyy 39 -2.608413 1 Sb dzz - 28 -1.138730 1 Sb dxx 31 -1.138730 1 Sb dyy - 33 -1.138730 1 Sb dzz 5 0.925457 1 Sb s - 4 -0.682567 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.087910D+01 - MO Center= 2.1D-16, -1.0D-16, 1.5D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.968565 1 Sb dxx 27 -0.624895 1 Sb dzz - 25 -0.343670 1 Sb dyy 26 0.187500 1 Sb dyz - 23 -0.186050 1 Sb dxy - - Vector 15 Occ=1.000000D+00 E=-6.118768D+00 - MO Center= 2.2D-16, -1.6D-17, 2.1D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.170860 1 Sb s 3 0.700108 1 Sb s - 2 -0.259437 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.498742D+00 - MO Center= 2.5D-16, 1.3D-16, -7.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.170314 1 Sb pz 12 -0.689892 1 Sb pz - 9 -0.201665 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.498742D+00 - MO Center= 2.8D-16, -2.1D-16, 3.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.170677 1 Sb py 11 -0.690106 1 Sb py - 8 -0.201727 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.498742D+00 - MO Center= -5.2D-16, 1.1D-16, -4.0D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.170711 1 Sb px 10 -0.690126 1 Sb px - 7 -0.201733 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.735256D+00 - MO Center= -6.5D-18, 4.8D-17, 4.7D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.781286 1 Sb dyz 26 -0.651477 1 Sb dyz - 30 0.489407 1 Sb dxz 24 -0.178993 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.735256D+00 - MO Center= -2.1D-16, 4.9D-17, -7.3D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.782148 1 Sb dxz 24 -0.651792 1 Sb dxz - 32 -0.486168 1 Sb dyz 26 0.177808 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.735256D+00 - MO Center= -4.3D-16, 1.7D-16, -3.0D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.844876 1 Sb dxy 23 -0.674734 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.735256D+00 - MO Center= 5.7D-16, 1.1D-15, 5.5D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.956537 1 Sb dxx 31 -0.887548 1 Sb dyy - 22 -0.349838 1 Sb dxx 25 0.324606 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.735256D+00 - MO Center= 2.7D-16, -6.4D-16, 6.4D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.065040 1 Sb dzz 31 -0.592839 1 Sb dyy - 28 -0.472201 1 Sb dxx 27 -0.389521 1 Sb dzz - 25 0.216821 1 Sb dyy 22 0.172700 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-5.149941D-01 - MO Center= 3.2D-15, 5.6D-15, 1.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.640514 1 Sb s 4 0.486817 1 Sb s - 6 0.476697 1 Sb s 3 0.229099 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-9.326325D-03 - MO Center= -6.9D-15, 3.2D-15, 1.0D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.446788 1 Sb pz 21 -0.413424 1 Sb pz - 17 -0.385668 1 Sb py 20 0.356868 1 Sb py - 15 -0.256192 1 Sb pz 14 0.221145 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-9.326325D-03 - MO Center= -3.8D-15, 1.7D-15, 2.1D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.539942 1 Sb px 19 -0.499622 1 Sb px - 13 -0.309607 1 Sb px 18 0.206098 1 Sb pz - 21 -0.190707 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-9.326325D-03 - MO Center= -2.3D-15, 1.2D-15, 3.0D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.430435 1 Sb py 20 -0.398292 1 Sb py - 18 0.333637 1 Sb pz 21 -0.308723 1 Sb pz - 14 -0.246815 1 Sb py 16 -0.238373 1 Sb px - 19 0.220572 1 Sb px 15 -0.191310 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 2.062414D-01 - MO Center= 5.9D-13, -2.3D-13, -5.7D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.312869 1 Sb s 5 -1.876999 1 Sb s - 34 -1.378883 1 Sb dxx 37 -1.378883 1 Sb dyy - 39 -1.378883 1 Sb dzz 28 -0.537472 1 Sb dxx - 31 -0.537472 1 Sb dyy 33 -0.537472 1 Sb dzz - 4 -0.427386 1 Sb s 3 -0.345123 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.684824D-01 - MO Center= 5.6D-14, -1.6D-14, 4.9D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.357575 1 Sb pz 21 1.246202 1 Sb pz - 15 -0.490304 1 Sb pz 12 0.212917 1 Sb pz - 16 0.158102 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.684824D-01 - MO Center= -4.7D-13, 4.2D-13, 6.9D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.011401 1 Sb px 19 0.928427 1 Sb px - 17 -0.908406 1 Sb py 20 -0.833881 1 Sb py - 13 -0.365279 1 Sb px 14 0.328081 1 Sb py - 10 0.158624 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.684824D-01 - MO Center= -1.6D-13, -1.8D-13, 1.3D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.021179 1 Sb py 20 0.937403 1 Sb py - 16 0.906711 1 Sb px 19 0.832326 1 Sb px - 14 -0.368810 1 Sb py 13 -0.327469 1 Sb px - 11 0.160158 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 4.197464D-01 - MO Center= 1.3D-14, -3.2D-15, -7.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.737347 1 Sb dxz 30 -0.531289 1 Sb dxz - 35 0.482432 1 Sb dxy 24 0.176477 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 4.197464D-01 - MO Center= -4.0D-16, -6.4D-15, 9.7D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.802865 1 Sb dyz 32 -0.551325 1 Sb dyz - 26 0.183132 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 4.197464D-01 - MO Center= -3.5D-15, -6.5D-16, 1.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.740839 1 Sb dxy 29 -0.532358 1 Sb dxy - 36 -0.481616 1 Sb dxz 23 0.176831 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 4.197464D-01 - MO Center= -4.1D-16, -2.1D-16, -7.8D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.023361 1 Sb dxx 37 -0.685936 1 Sb dyy - 39 -0.337425 1 Sb dzz 28 -0.312949 1 Sb dxx - 31 0.209763 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 4.197464D-01 - MO Center= 2.0D-16, 7.4D-17, 4.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.986864 1 Sb dzz 37 -0.785651 1 Sb dyy - 33 -0.301788 1 Sb dzz 31 0.240256 1 Sb dyy - 34 -0.201213 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 9.232495D-01 - MO Center= -3.2D-15, 1.5D-15, 3.3D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.582463 1 Sb s 34 -2.580271 1 Sb dxx - 37 -2.580271 1 Sb dyy 39 -2.580271 1 Sb dzz - 28 -1.138744 1 Sb dxx 31 -1.138744 1 Sb dyy - 33 -1.138744 1 Sb dzz 5 0.975273 1 Sb s - 4 -0.699897 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 7 8 12 - overlap 1.000 1.000 0.800 0.702 0.851 1.000 0.646 0.745 0.868 0.755 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 10 13 14 15 16 17 18 19 20 - overlap 0.711 0.665 0.717 0.970 1.000 0.979 0.992 0.973 0.906 0.907 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 26 26 27 28 30 31 - overlap 0.997 0.999 1.000 1.000 0.642 0.707 0.846 1.000 0.705 0.725 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 29 34 32 33 35 36 37 38 39 - overlap 0.648 0.762 0.948 0.791 0.902 0.902 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7512 (Exact = 3.7500) - - - Task times cpu: 20.7s wall: 20.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 OP Correlation (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 857.7 - Time prior to 1st pass: 857.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.1429146074 -6.32D+03 1.11D-02 1.52D-02 860.8 - 3.58D-03 4.51D-03 - d= 0,ls=0.0,diis 2 -6315.1584470857 -1.55D-02 2.74D-03 1.63D-03 863.9 - 1.21D-03 5.10D-04 - d= 0,ls=0.0,diis 3 -6315.1595318330 -1.08D-03 1.38D-03 1.17D-04 867.0 - 7.97D-04 4.52D-05 - d= 0,ls=0.0,diis 4 -6315.1596943469 -1.63D-04 2.30D-04 1.90D-06 870.1 - 3.60D-04 5.15D-06 - d= 0,ls=0.0,diis 5 -6315.1597015464 -7.20D-06 3.11D-05 6.16D-08 873.2 - 9.08D-05 2.01D-07 - d= 0,ls=0.0,diis 6 -6315.1597017762 -2.30D-07 1.68D-06 6.57D-10 876.3 - 2.43D-06 1.12D-10 - - - Total DFT energy = -6315.159701776177 - One electron energy = -8693.003033431356 - Coulomb energy = 2543.961065068499 - Exchange-Corr. energy = -166.117733413320 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000060115 - - Total iterative time = 18.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.087084D+01 - MO Center= -8.1D-17, 2.2D-16, 1.0D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.987058 1 Sb dzz 25 -0.507464 1 Sb dyy - 22 -0.479594 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-6.122046D+00 - MO Center= 5.7D-17, 2.2D-16, 4.7D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.186522 1 Sb s 3 0.701383 1 Sb s - 2 -0.259917 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.505434D+00 - MO Center= -7.8D-17, 1.6D-16, 4.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.940888 1 Sb py 13 -0.580016 1 Sb px - 11 -0.554718 1 Sb py 15 -0.386848 1 Sb pz - 10 0.341959 1 Sb px 12 0.228073 1 Sb pz - 8 -0.162154 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.505434D+00 - MO Center= 1.2D-16, -1.5D-16, -3.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.001954 1 Sb px 14 0.605428 1 Sb py - 10 -0.590721 1 Sb px 11 -0.356942 1 Sb py - 7 -0.172679 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.505434D+00 - MO Center= -9.1D-17, 2.4D-16, -6.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.104900 1 Sb pz 12 -0.651414 1 Sb pz - 14 0.345725 1 Sb py 11 -0.203829 1 Sb py - 9 -0.190420 1 Sb pz 13 -0.176098 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.738971D+00 - MO Center= 1.1D-16, -5.6D-16, -2.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.678921 1 Sb dyz 26 -0.614486 1 Sb dyz - 29 -0.582327 1 Sb dxy 30 -0.478099 1 Sb dxz - 23 0.213132 1 Sb dxy 24 0.174984 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.738971D+00 - MO Center= -5.4D-18, -1.9D-17, 2.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.772109 1 Sb dxz 24 -0.648592 1 Sb dxz - 32 0.489211 1 Sb dyz 26 -0.179051 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.738971D+00 - MO Center= 7.4D-20, 2.9D-16, 6.5D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.745375 1 Sb dxy 23 -0.638808 1 Sb dxy - 32 0.569574 1 Sb dyz 26 -0.208464 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.738971D+00 - MO Center= -3.2D-16, -6.8D-17, 2.4D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.996241 1 Sb dyy 28 -0.814295 1 Sb dxx - 25 -0.364624 1 Sb dyy 22 0.298032 1 Sb dxx - 33 -0.181946 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.738971D+00 - MO Center= 3.2D-16, -6.4D-17, 2.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.046567 1 Sb dzz 28 -0.681765 1 Sb dxx - 27 -0.383044 1 Sb dzz 31 -0.364802 1 Sb dyy - 22 0.249526 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-7.144429D-01 - MO Center= -1.4D-15, -1.6D-16, -3.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.668011 1 Sb s 6 0.449290 1 Sb s - 4 0.427980 1 Sb s 3 0.225340 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.473118D-01 - MO Center= 1.8D-15, -1.6D-15, 3.0D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.870744 1 Sb px 13 -0.432220 1 Sb px - 17 -0.255952 1 Sb py 19 -0.218535 1 Sb px - 10 0.194000 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-3.473118D-01 - MO Center= 6.7D-17, 6.3D-16, -2.1D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.872503 1 Sb py 14 -0.433093 1 Sb py - 16 0.255209 1 Sb px 20 -0.218976 1 Sb py - 11 0.194392 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-3.473118D-01 - MO Center= -5.3D-16, 6.7D-16, -1.8D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.907367 1 Sb pz 15 -0.450399 1 Sb pz - 21 -0.227727 1 Sb pz 12 0.202160 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.844552D-01 - MO Center= 3.6D-14, -1.8D-14, 5.3D-14, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.201976 1 Sb s 5 -1.893669 1 Sb s - 34 -1.327621 1 Sb dxx 37 -1.327621 1 Sb dyy - 39 -1.327621 1 Sb dzz 28 -0.516338 1 Sb dxx - 31 -0.516338 1 Sb dyy 33 -0.516338 1 Sb dzz - 4 -0.415258 1 Sb s 3 -0.345278 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.194939D-01 - MO Center= -1.1D-14, 3.1D-15, 3.2D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.238090 1 Sb px 16 1.082708 1 Sb px - 21 -0.540757 1 Sb pz 18 -0.472891 1 Sb pz - 13 -0.362549 1 Sb px 15 0.158350 1 Sb pz - 10 0.155919 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.194939D-01 - MO Center= 4.4D-15, 1.4D-14, -6.2D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.286674 1 Sb py 17 1.125195 1 Sb py - 21 0.389973 1 Sb pz 14 -0.376776 1 Sb py - 18 0.341031 1 Sb pz 11 0.162038 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.194939D-01 - MO Center= -2.4D-14, 1.8D-14, -6.6D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.175512 1 Sb pz 18 1.027984 1 Sb pz - 19 0.524158 1 Sb px 16 0.458376 1 Sb px - 20 -0.412013 1 Sb py 17 -0.360305 1 Sb py - 15 -0.344225 1 Sb pz 13 -0.153489 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.435260D-01 - MO Center= -4.7D-16, -3.8D-16, 4.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.284500 1 Sb dyz 36 1.222286 1 Sb dxz - 32 -0.411377 1 Sb dyz 30 -0.391453 1 Sb dxz - 35 -0.344193 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 3.435260D-01 - MO Center= -3.1D-15, -2.4D-15, -9.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.693299 1 Sb dxy 38 0.607476 1 Sb dyz - 29 -0.542300 1 Sb dxy 32 -0.194552 1 Sb dyz - 23 0.181080 1 Sb dxy 36 -0.161567 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 3.435260D-01 - MO Center= 9.7D-16, -5.6D-16, -7.2D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.319964 1 Sb dxz 38 -1.115090 1 Sb dyz - 35 0.525987 1 Sb dxy 30 -0.422735 1 Sb dxz - 32 0.357122 1 Sb dyz 29 -0.168454 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.435260D-01 - MO Center= -5.0D-15, -1.6D-16, 1.4D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.909752 1 Sb dzz 34 0.896307 1 Sb dxx - 33 0.291359 1 Sb dzz 28 -0.287054 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 3.435260D-01 - MO Center= 2.4D-15, -1.0D-14, 4.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.042729 1 Sb dyy 34 -0.533008 1 Sb dxx - 39 -0.509721 1 Sb dzz 31 -0.333947 1 Sb dyy - 28 0.170703 1 Sb dxx 33 0.163244 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 9.071902D-01 - MO Center= -4.0D-16, 4.6D-16, -5.1D-17, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.682824 1 Sb s 34 -2.602299 1 Sb dxx - 37 -2.602299 1 Sb dyy 39 -2.602299 1 Sb dzz - 28 -1.135826 1 Sb dxx 31 -1.135826 1 Sb dyy - 33 -1.135826 1 Sb dzz 5 0.930943 1 Sb s - 4 -0.681809 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.086731D+01 - MO Center= 4.7D-17, 1.1D-17, 2.6D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.903566 1 Sb dzz 22 -0.809765 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-6.106183D+00 - MO Center= -6.8D-17, -2.1D-16, 2.5D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.171687 1 Sb s 3 0.699994 1 Sb s - 2 -0.259573 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.487170D+00 - MO Center= -5.1D-16, 6.4D-18, 3.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.077244 1 Sb px 10 -0.635239 1 Sb px - 14 -0.457963 1 Sb py 11 0.270056 1 Sb py - 7 -0.185712 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-4.487170D+00 - MO Center= 1.0D-16, 2.1D-16, -1.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.029795 1 Sb py 11 -0.607259 1 Sb py - 13 0.429251 1 Sb px 15 -0.355136 1 Sb pz - 10 -0.253125 1 Sb px 12 0.209420 1 Sb pz - 8 -0.177532 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.487170D+00 - MO Center= 1.2D-16, -3.5D-16, -3.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.115376 1 Sb pz 12 -0.657725 1 Sb pz - 14 0.317251 1 Sb py 9 -0.192286 1 Sb pz - 11 -0.187080 1 Sb py 13 0.161692 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.726126D+00 - MO Center= 3.5D-16, 3.1D-16, 1.0D-15, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.574566 1 Sb dxz 32 0.932206 1 Sb dyz - 24 -0.576045 1 Sb dxz 26 -0.341042 1 Sb dyz - 29 0.155959 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.726126D+00 - MO Center= -3.8D-17, 1.4D-16, -3.5D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.589707 1 Sb dyz 30 -0.913473 1 Sb dxz - 26 -0.581584 1 Sb dyz 24 0.334189 1 Sb dxz - 29 -0.230997 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.726126D+00 - MO Center= 2.2D-16, -9.3D-17, 5.4D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.021649 1 Sb dyy 28 -0.751752 1 Sb dxx - 25 -0.373764 1 Sb dyy 22 0.275024 1 Sb dxx - 33 -0.269897 1 Sb dzz 29 -0.200714 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.726126D+00 - MO Center= 6.8D-17, -1.9D-16, 3.3D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.816026 1 Sb dxy 23 -0.664382 1 Sb dxy - 30 -0.264401 1 Sb dxz - - Vector 23 Occ=1.000000D+00 E=-1.726126D+00 - MO Center= 1.1D-16, -7.9D-17, -1.2D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.025871 1 Sb dzz 28 -0.753602 1 Sb dxx - 27 -0.375308 1 Sb dzz 22 0.275701 1 Sb dxx - 31 -0.272269 1 Sb dyy 30 0.150622 1 Sb dxz - - Vector 24 Occ=1.000000D+00 E=-5.161171D-01 - MO Center= 2.4D-16, 8.0D-16, 1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.618338 1 Sb s 6 0.512179 1 Sb s - 4 0.485893 1 Sb s 3 0.225810 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.724411D-02 - MO Center= 6.7D-16, -1.8D-15, 6.6D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -0.568616 1 Sb py 17 0.561187 1 Sb py - 14 -0.327848 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-1.724411D-02 - MO Center= 5.1D-15, -1.4D-15, -7.5D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.541179 1 Sb px 16 0.534109 1 Sb px - 13 -0.312029 1 Sb px 21 0.176143 1 Sb pz - 18 -0.173842 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-1.724411D-02 - MO Center= 8.3D-15, 1.2D-14, 5.0D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -0.545054 1 Sb pz 18 0.537932 1 Sb pz - 15 -0.314263 1 Sb pz 19 -0.180987 1 Sb px - 16 0.178622 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.938300D-01 - MO Center= -2.4D-14, -7.8D-14, 1.4D-14, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.316613 1 Sb s 5 -1.884578 1 Sb s - 34 -1.382650 1 Sb dxx 37 -1.382650 1 Sb dyy - 39 -1.382650 1 Sb dzz 28 -0.535676 1 Sb dxx - 31 -0.535676 1 Sb dyy 33 -0.535676 1 Sb dzz - 4 -0.427004 1 Sb s 3 -0.346874 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.633051D-01 - MO Center= -1.3D-14, 5.9D-15, -1.6D-15, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.248351 1 Sb px 19 1.126310 1 Sb px - 17 -0.562786 1 Sb py 20 -0.507767 1 Sb py - 13 -0.453493 1 Sb px 14 0.204445 1 Sb py - 10 0.197154 1 Sb px 18 0.162849 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.633051D-01 - MO Center= 4.6D-14, 9.4D-14, -2.7D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.205090 1 Sb py 20 1.087278 1 Sb py - 16 0.585799 1 Sb px 19 0.528531 1 Sb px - 14 -0.437778 1 Sb py 18 -0.325921 1 Sb pz - 21 -0.294058 1 Sb pz 13 -0.212806 1 Sb px - 11 0.190321 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.633051D-01 - MO Center= -9.9D-16, 1.7D-15, 8.5D-15, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.329993 1 Sb pz 21 1.199971 1 Sb pz - 15 -0.483152 1 Sb pz 17 0.364222 1 Sb py - 20 0.328615 1 Sb py 12 0.210048 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 4.129797D-01 - MO Center= 2.2D-15, -2.7D-16, -2.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.325182 1 Sb dxy 36 -1.012679 1 Sb dxz - 38 0.693988 1 Sb dyz 29 -0.406753 1 Sb dxy - 30 0.310833 1 Sb dxz 32 -0.213014 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 4.129797D-01 - MO Center= 3.5D-16, -1.6D-15, -1.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 -1.250646 1 Sb dyz 35 1.139150 1 Sb dxy - 36 0.633614 1 Sb dxz 32 0.383875 1 Sb dyz - 29 -0.349652 1 Sb dxy 30 -0.194483 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 4.129797D-01 - MO Center= -1.7D-14, -8.8D-15, -7.2D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.355081 1 Sb dxz 38 1.103400 1 Sb dyz - 35 0.457681 1 Sb dxy 30 -0.415930 1 Sb dxz - 32 -0.338679 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 4.129797D-01 - MO Center= 1.4D-15, 3.4D-16, -2.9D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.042392 1 Sb dyy 39 -0.550749 1 Sb dzz - 34 -0.491643 1 Sb dxx 31 -0.319953 1 Sb dyy - 33 0.169048 1 Sb dzz 28 0.150906 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 4.129797D-01 - MO Center= -1.1D-15, -5.9D-17, -2.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.919799 1 Sb dxx 39 -0.885670 1 Sb dzz - 28 -0.282325 1 Sb dxx 33 0.271849 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 9.172461D-01 - MO Center= -6.7D-15, -2.2D-14, 4.6D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.578450 1 Sb s 34 -2.580506 1 Sb dxx - 37 -2.580506 1 Sb dyy 39 -2.580506 1 Sb dzz - 28 -1.146039 1 Sb dxx 31 -1.146039 1 Sb dyy - 33 -1.146039 1 Sb dzz 5 0.987833 1 Sb s - 4 -0.711829 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 9 7 9 12 - overlap 1.000 1.000 0.854 0.855 0.998 1.000 0.652 0.839 0.757 0.767 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 11 13 14 15 16 17 18 20 19 - overlap 0.869 0.884 0.901 0.897 1.000 0.763 0.776 0.958 0.953 0.949 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 21 23 24 26 25 27 28 29 30 - overlap 0.957 0.981 0.991 1.000 0.890 0.947 0.893 1.000 0.745 0.779 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 34 32 33 36 35 37 38 39 - overlap 0.729 0.894 0.867 0.867 0.999 0.999 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7510 (Exact = 3.7500) - - - Task times cpu: 20.4s wall: 20.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 878.2 - Time prior to 1st pass: 878.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6314.4840238529 -6.31D+03 8.57D-03 4.21D-02 881.4 - 7.82D-03 1.84D-02 - d= 0,ls=0.0,diis 2 -6314.4800694364 3.95D-03 2.13D-03 7.46D-04 884.7 - 2.67D-03 7.14D-04 - d= 0,ls=0.0,diis 3 -6314.4832662037 -3.20D-03 1.01D-03 1.15D-04 888.0 - 2.05D-03 6.08D-05 - d= 0,ls=0.0,diis 4 -6314.4831817101 8.45D-05 3.67D-04 6.37D-06 891.3 - 8.36D-04 1.05D-05 - d= 0,ls=0.0,diis 5 -6314.4833626183 -1.81D-04 1.21D-04 5.08D-07 894.6 - 2.96D-04 1.01D-06 - Resetting Diis - d= 0,ls=0.0,diis 6 -6314.4833687646 -6.15D-06 5.00D-06 4.82D-09 897.9 - 1.95D-06 2.66D-10 - d= 0,ls=0.0,diis 7 -6314.4833702804 -1.52D-06 4.44D-07 2.48D-11 901.1 - 4.58D-07 1.09D-11 - d= 0,ls=0.0,diis 8 -6314.4833703467 -6.64D-08 1.43D-07 1.68D-12 904.4 - 2.28D-07 6.62D-13 - - - Total DFT energy = -6314.483370346713 - One electron energy = -8686.832817276934 - Coulomb energy = 2537.608417085544 - Exchange-Corr. energy = -165.258970155322 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000114182 - - Total iterative time = 26.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.059681D+01 - MO Center= 4.9D-16, 1.7D-16, -1.5D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.917837 1 Sb dxx 26 0.656285 1 Sb dyz - 25 -0.463057 1 Sb dyy 27 -0.454780 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.918649D+00 - MO Center= -7.4D-17, 3.3D-16, -5.0D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.166173 1 Sb s 3 0.701078 1 Sb s - 2 -0.259183 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.309615D+00 - MO Center= 1.4D-16, -6.5D-17, -2.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.097999 1 Sb py 11 -0.649259 1 Sb py - 13 -0.392664 1 Sb px 10 0.232187 1 Sb px - 8 -0.190057 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.309615D+00 - MO Center= -8.1D-16, 9.4D-16, 5.0D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.097033 1 Sb px 10 -0.648688 1 Sb px - 14 0.393417 1 Sb py 11 -0.232632 1 Sb py - 7 -0.189890 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.309615D+00 - MO Center= -3.7D-16, 3.2D-16, 1.1D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.165159 1 Sb pz 12 -0.688972 1 Sb pz - 9 -0.201682 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.570377D+00 - MO Center= -4.2D-16, 1.2D-17, -3.6D-17, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.728043 1 Sb dxy 23 -0.634837 1 Sb dxy - 30 -0.576308 1 Sb dxz 24 0.211720 1 Sb dxz - 32 0.155259 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.570377D+00 - MO Center= 1.1D-16, -3.2D-16, -7.4D-16, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.524118 1 Sb dxz 32 -0.826976 1 Sb dyz - 29 0.582981 1 Sb dxy 24 -0.559920 1 Sb dxz - 26 0.303809 1 Sb dyz 23 -0.214172 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.570377D+00 - MO Center= -1.2D-16, -2.3D-16, -6.8D-17, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.623989 1 Sb dyz 30 0.831639 1 Sb dxz - 26 -0.596610 1 Sb dyz 24 -0.305522 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.570377D+00 - MO Center= 1.0D-15, -1.1D-15, -4.4D-16, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.015730 1 Sb dyy 28 -0.758434 1 Sb dxx - 25 -0.373152 1 Sb dyy 22 0.278629 1 Sb dxx - 33 -0.257296 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.570377D+00 - MO Center= 2.4D-16, -1.3D-16, -8.5D-16, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.023740 1 Sb dzz 28 -0.734112 1 Sb dxx - 27 -0.376095 1 Sb dzz 31 -0.289628 1 Sb dyy - 22 0.269693 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-6.705723D-01 - MO Center= -1.0D-14, 3.1D-15, -5.4D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.605316 1 Sb s 6 0.561780 1 Sb s - 4 0.366981 1 Sb s 3 0.210254 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.211164D-01 - MO Center= 6.2D-15, 3.4D-15, 3.3D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.663545 1 Sb px 18 0.483889 1 Sb pz - 13 -0.344922 1 Sb px 15 -0.251534 1 Sb pz - 19 -0.251070 1 Sb px 21 -0.183093 1 Sb pz - 10 0.156245 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-3.211164D-01 - MO Center= -2.6D-15, 1.1D-16, 1.5D-16, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.618980 1 Sb py 16 0.400949 1 Sb px - 18 -0.383887 1 Sb pz 14 -0.321756 1 Sb py - 20 -0.234208 1 Sb py 13 -0.208420 1 Sb px - 15 0.199551 1 Sb pz 19 -0.151710 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-3.211164D-01 - MO Center= -1.4D-15, -1.6D-15, -3.0D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.556550 1 Sb pz 17 0.539726 1 Sb py - 16 -0.300355 1 Sb px 15 -0.289304 1 Sb pz - 14 -0.280559 1 Sb py 21 -0.210586 1 Sb pz - 20 -0.204220 1 Sb py 13 0.156130 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.866756D-01 - MO Center= -4.9D-14, -4.5D-14, 5.3D-14, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.274568 1 Sb s 5 -1.923883 1 Sb s - 34 -1.367911 1 Sb dxx 37 -1.367911 1 Sb dyy - 39 -1.367911 1 Sb dzz 28 -0.506977 1 Sb dxx - 31 -0.506977 1 Sb dyy 33 -0.506977 1 Sb dzz - 4 -0.395510 1 Sb s 3 -0.351021 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.340148D-01 - MO Center= -7.6D-16, 2.2D-14, 7.1D-15, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.281481 1 Sb py 17 1.189107 1 Sb py - 14 -0.412422 1 Sb py 21 0.322135 1 Sb pz - 18 0.298914 1 Sb pz 19 -0.182951 1 Sb px - 11 0.178984 1 Sb py 16 -0.169763 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.340148D-01 - MO Center= -5.1D-15, 9.1D-15, -4.7D-14, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.279408 1 Sb pz 18 1.187184 1 Sb pz - 15 -0.411755 1 Sb pz 20 -0.286509 1 Sb py - 17 -0.265857 1 Sb py 19 0.245890 1 Sb px - 16 0.228166 1 Sb px 12 0.178694 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 2.340148D-01 - MO Center= 5.7D-14, 3.9D-15, -2.0D-15, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.298269 1 Sb px 16 1.204685 1 Sb px - 13 -0.417825 1 Sb px 20 0.234850 1 Sb py - 17 0.217921 1 Sb py 21 -0.196923 1 Sb pz - 18 -0.182728 1 Sb pz 10 0.181328 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.603906D-01 - MO Center= -8.4D-17, 3.1D-15, 3.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.718090 1 Sb dxy 29 -0.584114 1 Sb dxy - 38 0.476572 1 Sb dyz 36 0.283106 1 Sb dxz - 23 0.196679 1 Sb dxy 32 -0.162024 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 3.603906D-01 - MO Center= 2.5D-16, 1.2D-16, 4.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.730513 1 Sb dyz 32 -0.588338 1 Sb dyz - 35 -0.434769 1 Sb dxy 36 -0.274599 1 Sb dxz - 26 0.198101 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 3.603906D-01 - MO Center= 2.6D-15, 1.1D-15, -4.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.761689 1 Sb dxz 30 -0.598937 1 Sb dxz - 35 -0.343868 1 Sb dxy 24 0.201670 1 Sb dxz - 38 0.193154 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.603906D-01 - MO Center= 1.7D-15, -7.5D-16, 3.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.018723 1 Sb dxx 37 -0.700225 1 Sb dyy - 28 -0.346344 1 Sb dxx 39 -0.318498 1 Sb dzz - 31 0.238062 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 3.603906D-01 - MO Center= 1.5D-16, -6.0D-17, 2.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.992435 1 Sb dzz 37 -0.772045 1 Sb dyy - 33 -0.337407 1 Sb dzz 31 0.262479 1 Sb dyy - 34 -0.220390 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 9.339020D-01 - MO Center= -2.0D-16, 6.1D-16, -9.6D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.635145 1 Sb s 34 -2.602554 1 Sb dxx - 37 -2.602554 1 Sb dyy 39 -2.602554 1 Sb dzz - 28 -1.201483 1 Sb dxx 31 -1.201483 1 Sb dyy - 33 -1.201483 1 Sb dzz 5 1.042432 1 Sb s - 4 -0.792578 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.059446D+01 - MO Center= 1.7D-16, 3.7D-16, 9.1D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.884243 1 Sb dxx 25 -0.809975 1 Sb dyy - 24 0.202295 1 Sb dxz 26 -0.182770 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-5.904137D+00 - MO Center= 1.3D-16, 2.0D-16, -9.2D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.154485 1 Sb s 3 0.700594 1 Sb s - 2 -0.259190 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.290545D+00 - MO Center= 6.4D-16, 4.3D-16, 4.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.029222 1 Sb px 10 -0.608453 1 Sb px - 14 -0.551375 1 Sb py 11 0.325960 1 Sb py - 7 -0.178118 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-4.290545D+00 - MO Center= -3.2D-16, -1.3D-15, -4.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.002684 1 Sb py 11 -0.592765 1 Sb py - 13 0.526460 1 Sb px 10 -0.311232 1 Sb px - 15 0.286790 1 Sb pz 8 -0.173526 1 Sb py - 12 -0.169544 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.290545D+00 - MO Center= -2.5D-16, -1.7D-16, -6.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.131840 1 Sb pz 12 -0.669119 1 Sb pz - 14 -0.235362 1 Sb py 9 -0.195877 1 Sb pz - 13 -0.168307 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.546034D+00 - MO Center= 7.3D-16, -1.4D-16, -5.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.809034 1 Sb dxz 24 -0.664057 1 Sb dxz - 32 -0.342207 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.546034D+00 - MO Center= 7.1D-16, 2.6D-16, -7.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.833616 1 Sb dxy 23 -0.673081 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.546034D+00 - MO Center= 5.0D-17, 7.4D-17, 3.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.806251 1 Sb dyz 26 -0.663036 1 Sb dyz - 30 0.332265 1 Sb dxz 29 0.165819 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.546034D+00 - MO Center= -3.4D-16, 2.5D-16, -9.1D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.063818 1 Sb dyy 28 -0.567521 1 Sb dxx - 33 -0.496297 1 Sb dzz 25 -0.390505 1 Sb dyy - 22 0.208325 1 Sb dxx 27 0.182180 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.546034D+00 - MO Center= -2.2D-16, 4.0D-18, 7.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.941835 1 Sb dzz 28 0.900746 1 Sb dxx - 27 0.345727 1 Sb dzz 22 -0.330644 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-3.895770D-01 - MO Center= 5.9D-15, -3.2D-16, 6.3D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.795073 1 Sb s 5 0.518978 1 Sb s - 4 0.454628 1 Sb s 3 0.208522 1 Sb s - - Vector 25 Occ=0.000000D+00 E= 6.411515D-02 - MO Center= 7.6D-15, -2.9D-15, 1.0D-15, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.546906 1 Sb py 21 0.516576 1 Sb pz - 17 -0.224640 1 Sb py 18 -0.212183 1 Sb pz - 19 0.209561 1 Sb px 14 0.169809 1 Sb py - 15 0.160392 1 Sb pz - - Vector 26 Occ=0.000000D+00 E= 6.411515D-02 - MO Center= 2.3D-15, 4.6D-15, -3.0D-15, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.583273 1 Sb pz 20 -0.505702 1 Sb py - 18 -0.239578 1 Sb pz 17 0.207716 1 Sb py - 15 0.181101 1 Sb pz 14 -0.157016 1 Sb py - - Vector 27 Occ=0.000000D+00 E= 6.411515D-02 - MO Center= -1.4D-14, 7.7D-15, 2.4D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.742985 1 Sb px 16 -0.305179 1 Sb px - 20 -0.234591 1 Sb py 13 0.230690 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 2.403442D-01 - MO Center= 6.2D-16, -4.1D-14, -1.0D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.511938 1 Sb s 5 -1.867814 1 Sb s - 34 -1.489187 1 Sb dxx 37 -1.489187 1 Sb dyy - 39 -1.489187 1 Sb dzz 28 -0.586896 1 Sb dxx - 31 -0.586896 1 Sb dyy 33 -0.586896 1 Sb dzz - 4 -0.493677 1 Sb s 3 -0.359552 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 3.397521D-01 - MO Center= -1.5D-15, 6.0D-14, 1.5D-14, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.413287 1 Sb py 20 1.093090 1 Sb py - 14 -0.538577 1 Sb py 18 0.346167 1 Sb pz - 21 0.267739 1 Sb pz 11 0.236250 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 3.397521D-01 - MO Center= 2.6D-14, -1.3D-15, 1.3D-15, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.413973 1 Sb px 19 1.093620 1 Sb px - 13 -0.538839 1 Sb px 18 0.347142 1 Sb pz - 21 0.268493 1 Sb pz 10 0.236365 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 3.397521D-01 - MO Center= -2.1D-14, -2.0D-14, 7.8D-14, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.371212 1 Sb pz 21 1.060547 1 Sb pz - 15 -0.522544 1 Sb pz 17 -0.349923 1 Sb py - 16 -0.343355 1 Sb px 20 -0.270644 1 Sb py - 19 -0.265564 1 Sb px 12 0.229217 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 5.257595D-01 - MO Center= -9.9D-15, -6.9D-15, -2.3D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.737276 1 Sb dxz 30 -0.546789 1 Sb dxz - 35 0.430383 1 Sb dxy 38 0.243963 1 Sb dyz - 24 0.182702 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 5.257595D-01 - MO Center= 2.1D-15, 2.5D-15, -1.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.676287 1 Sb dxy 38 -0.584759 1 Sb dyz - 29 -0.527593 1 Sb dxy 36 -0.333157 1 Sb dxz - 32 0.184047 1 Sb dyz 23 0.176288 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 5.257595D-01 - MO Center= -1.8D-16, -1.5D-15, -1.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.691572 1 Sb dyz 32 -0.532404 1 Sb dyz - 35 0.517405 1 Sb dxy 36 -0.365723 1 Sb dxz - 26 0.177895 1 Sb dyz 29 -0.162848 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 5.257595D-01 - MO Center= 4.2D-16, -4.7D-16, -6.6D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.030048 1 Sb dzz 34 -0.656339 1 Sb dxx - 37 -0.373709 1 Sb dyy 33 -0.324196 1 Sb dzz - 28 0.206576 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 5.257595D-01 - MO Center= 8.3D-16, -2.4D-15, -3.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.973636 1 Sb dyy 34 -0.810459 1 Sb dxx - 31 -0.306441 1 Sb dyy 28 0.255083 1 Sb dxx - 39 -0.163177 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 1.012784D+00 - MO Center= 4.2D-16, 9.1D-16, 6.8D-15, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.387218 1 Sb s 34 -2.540443 1 Sb dxx - 37 -2.540443 1 Sb dyy 39 -2.540443 1 Sb dzz - 28 -1.177637 1 Sb dxx 31 -1.177637 1 Sb dyy - 33 -1.177637 1 Sb dzz 5 1.113148 1 Sb s - 4 -0.785011 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 8 7 9 10 - overlap 1.000 1.000 0.880 0.787 0.903 1.000 0.710 0.884 0.673 0.945 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 13 11 12 14 15 16 17 18 20 19 - overlap 0.902 0.938 0.802 0.784 1.000 0.740 0.703 0.963 0.955 0.919 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 27 26 25 28 29 31 - overlap 0.957 0.971 0.971 0.999 0.713 0.837 0.745 0.999 0.926 0.848 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 33 34 32 36 35 37 38 39 - overlap 0.844 0.769 0.859 0.907 0.892 0.892 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7544 (Exact = 3.7500) - - - Task times cpu: 28.1s wall: 28.1s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 FT97 Correlation (M Filatov, W Thiel, Int.J.Quant.Chem. 62, 603 (1997) doi:10.1002/(SICI)1097-461X(1997)62:6<603::AID-QUA4>3.0.CO;2-#) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 906.3 - Time prior to 1st pass: 906.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.3504173945 -6.32D+03 1.04D-02 1.85D-02 909.2 - 8.69D-03 1.59D-02 - d= 0,ls=0.0,diis 2 -6315.3670995438 -1.67D-02 2.09D-03 1.08D-03 912.0 - 1.61D-03 6.62D-04 - d= 0,ls=0.0,diis 3 -6315.3677455866 -6.46D-04 7.22D-04 4.86D-05 914.8 - 3.87D-04 1.12D-05 - d= 0,ls=0.0,diis 4 -6315.3677856728 -4.01D-05 1.22D-04 1.26D-06 917.7 - 3.82D-05 2.09D-07 - d= 0,ls=0.0,diis 5 -6315.3677867282 -1.06D-06 1.55D-05 1.38D-08 920.5 - 1.72D-05 2.94D-08 - d= 0,ls=0.0,diis 6 -6315.3677867615 -3.33D-08 2.25D-06 2.68D-10 923.3 - 3.24D-06 8.19D-10 - - - Total DFT energy = -6315.367786761536 - One electron energy = -8693.036268204936 - Coulomb energy = 2543.993573043109 - Exchange-Corr. energy = -166.325091599708 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000072331 - - Total iterative time = 17.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.088093D+01 - MO Center= 4.1D-15, 7.7D-15, -2.9D-15, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.937341 1 Sb dyy 22 -0.505316 1 Sb dxx - 27 -0.432025 1 Sb dzz 24 0.425435 1 Sb dxz - 26 0.297031 1 Sb dyz 23 -0.233966 1 Sb dxy - - Vector 15 Occ=1.000000D+00 E=-6.142361D+00 - MO Center= 9.1D-14, 1.2D-13, 1.1D-13, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.190631 1 Sb s 3 0.701837 1 Sb s - 2 -0.259662 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.523031D+00 - MO Center= -8.6D-15, -1.1D-13, -3.3D-14, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.058833 1 Sb py 11 -0.623745 1 Sb py - 15 0.458253 1 Sb pz 12 -0.269951 1 Sb pz - 13 0.204053 1 Sb px 8 -0.182260 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.523031D+00 - MO Center= 5.3D-14, 1.4D-13, -9.7D-14, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.010320 1 Sb pz 12 -0.595167 1 Sb pz - 14 -0.499085 1 Sb py 13 0.320824 1 Sb px - 11 0.294005 1 Sb py 10 -0.188994 1 Sb px - 9 -0.173909 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.523031D+00 - MO Center= 1.6D-13, 4.5D-15, 3.6D-14, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.108239 1 Sb px 10 -0.652850 1 Sb px - 15 -0.376853 1 Sb pz 12 0.221999 1 Sb pz - 7 -0.190765 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.750022D+00 - MO Center= -1.3D-14, 4.8D-14, 1.7D-14, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.105140 1 Sb dxy 31 0.749683 1 Sb dyy - 32 0.665493 1 Sb dyz 33 -0.478668 1 Sb dzz - 23 -0.404259 1 Sb dxy 25 -0.274233 1 Sb dyy - 28 -0.271015 1 Sb dxx 26 -0.243437 1 Sb dyz - 27 0.175096 1 Sb dzz - - Vector 20 Occ=1.000000D+00 E=-1.750022D+00 - MO Center= -1.8D-14, -6.0D-17, 2.8D-14, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.490292 1 Sb dyz 29 -0.876317 1 Sb dxy - 26 -0.545147 1 Sb dyz 23 0.320555 1 Sb dxy - 28 -0.301958 1 Sb dxx 30 -0.283682 1 Sb dxz - 33 0.265369 1 Sb dzz - - Vector 21 Occ=1.000000D+00 E=-1.750022D+00 - MO Center= -6.8D-14, -1.0D-13, -7.8D-14, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.187601 1 Sb dxz 29 0.786249 1 Sb dxy - 32 0.667431 1 Sb dyz 31 -0.546309 1 Sb dyy - 24 -0.434423 1 Sb dxz 33 0.353536 1 Sb dzz - 23 -0.287609 1 Sb dxy 26 -0.244145 1 Sb dyz - 25 0.199839 1 Sb dyy 28 0.192773 1 Sb dxx - - Vector 22 Occ=1.000000D+00 E=-1.750022D+00 - MO Center= -4.5D-14, 1.6D-15, 3.5D-14, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.133113 1 Sb dxz 29 -0.865753 1 Sb dxy - 33 -0.672622 1 Sb dzz 24 -0.414491 1 Sb dxz - 28 0.338781 1 Sb dxx 31 0.333841 1 Sb dyy - 23 0.316691 1 Sb dxy 27 0.246044 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.750022D+00 - MO Center= -8.5D-14, -5.6D-14, 8.7D-14, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.902878 1 Sb dxx 30 -0.786507 1 Sb dxz - 32 0.530512 1 Sb dyz 33 -0.504777 1 Sb dzz - 31 -0.398102 1 Sb dyy 22 -0.330272 1 Sb dxx - 24 0.287703 1 Sb dxz 29 0.195631 1 Sb dxy - 26 -0.194060 1 Sb dyz 27 0.184647 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-7.028717D-01 - MO Center= -8.2D-12, -1.1D-12, 2.3D-12, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.650667 1 Sb s 6 0.496671 1 Sb s - 4 0.440552 1 Sb s 3 0.224056 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.365551D-01 - MO Center= 2.7D-12, -2.4D-13, -3.9D-12, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.867439 1 Sb px 13 -0.432678 1 Sb px - 19 -0.244058 1 Sb px 10 0.194075 1 Sb px - 17 -0.151959 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-3.365551D-01 - MO Center= -2.0D-12, 1.2D-12, -2.0D-12, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.789780 1 Sb pz 17 -0.407396 1 Sb py - 15 -0.393942 1 Sb pz 21 -0.222208 1 Sb pz - 14 0.203209 1 Sb py 12 0.176700 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-3.365551D-01 - MO Center= -9.9D-13, -9.3D-13, 8.3D-13, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.776290 1 Sb py 18 0.389601 1 Sb pz - 14 -0.387213 1 Sb py 20 -0.218413 1 Sb py - 15 -0.194333 1 Sb pz 16 0.193065 1 Sb px - 11 0.173682 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.832099D-01 - MO Center= -1.6D-11, 1.0D-11, 5.3D-11, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.174797 1 Sb s 5 -1.901441 1 Sb s - 34 -1.316658 1 Sb dxx 37 -1.316658 1 Sb dyy - 39 -1.316658 1 Sb dzz 28 -0.511604 1 Sb dxx - 31 -0.511604 1 Sb dyy 33 -0.511604 1 Sb dzz - 4 -0.415392 1 Sb s 3 -0.346519 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.217676D-01 - MO Center= 4.8D-12, 2.1D-12, 5.9D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.181739 1 Sb px 16 1.049378 1 Sb px - 20 -0.473574 1 Sb py 21 0.441530 1 Sb pz - 17 -0.420531 1 Sb py 18 0.392076 1 Sb pz - 13 -0.352946 1 Sb px 10 0.151734 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.217676D-01 - MO Center= 2.1D-11, 1.5D-11, -4.1D-11, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.128267 1 Sb pz 18 1.001895 1 Sb pz - 19 -0.595413 1 Sb px 16 -0.528724 1 Sb px - 20 -0.433849 1 Sb py 17 -0.385256 1 Sb py - 15 -0.336976 1 Sb pz 13 0.177830 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.217676D-01 - MO Center= -4.2D-12, -2.7D-11, -1.3D-11, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.184581 1 Sb py 17 1.051901 1 Sb py - 21 0.589740 1 Sb pz 18 0.523686 1 Sb pz - 14 -0.353795 1 Sb py 19 0.254370 1 Sb px - 16 0.225879 1 Sb px 15 -0.176136 1 Sb pz - 11 0.152098 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.522017D-01 - MO Center= 4.5D-13, 2.3D-13, 1.6D-13, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -0.876938 1 Sb dxz 34 0.853196 1 Sb dxx - 37 -0.540950 1 Sb dyy 35 0.387559 1 Sb dxy - 38 0.327590 1 Sb dyz 39 -0.312245 1 Sb dzz - 30 0.278312 1 Sb dxz 28 -0.270777 1 Sb dxx - 31 0.171680 1 Sb dyy - - Vector 33 Occ=0.000000D+00 E= 3.522017D-01 - MO Center= 8.8D-13, -6.7D-13, 9.1D-13, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.028692 1 Sb dxz 35 -0.762996 1 Sb dxy - 39 -0.696161 1 Sb dzz 34 0.516127 1 Sb dxx - 30 -0.326474 1 Sb dxz 29 0.242151 1 Sb dxy - 38 0.235424 1 Sb dyz 33 0.220939 1 Sb dzz - 37 0.180034 1 Sb dyy 28 -0.163802 1 Sb dxx - - Vector 34 Occ=0.000000D+00 E= 3.522017D-01 - MO Center= -7.7D-13, -6.5D-13, -7.6D-13, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.164766 1 Sb dxy 36 1.156068 1 Sb dxz - 37 -0.381577 1 Sb dyy 29 -0.369660 1 Sb dxy - 30 -0.366899 1 Sb dxz 38 0.335047 1 Sb dyz - 39 0.262271 1 Sb dzz - - Vector 35 Occ=0.000000D+00 E= 3.522017D-01 - MO Center= -3.1D-13, -4.4D-13, 2.2D-12, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.704183 1 Sb dyz 32 -0.540853 1 Sb dyz - 35 -0.370634 1 Sb dxy 34 -0.231832 1 Sb dxx - 39 0.210780 1 Sb dzz 26 0.180356 1 Sb dyz - 36 -0.154367 1 Sb dxz - - Vector 36 Occ=0.000000D+00 E= 3.522017D-01 - MO Center= 2.1D-12, 3.2D-12, 3.3D-13, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.017968 1 Sb dxy 37 0.785159 1 Sb dyy - 39 -0.626264 1 Sb dzz 29 -0.323070 1 Sb dxy - 38 0.288854 1 Sb dyz 36 -0.274086 1 Sb dxz - 31 -0.249184 1 Sb dyy 33 0.198756 1 Sb dzz - 34 -0.158895 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 9.065721D-01 - MO Center= 5.9D-13, -6.9D-13, 5.7D-13, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.707391 1 Sb s 34 -2.610471 1 Sb dxx - 37 -2.610471 1 Sb dyy 39 -2.610471 1 Sb dzz - 28 -1.144701 1 Sb dxx 31 -1.144701 1 Sb dyy - 33 -1.144701 1 Sb dzz 5 0.926040 1 Sb s - 4 -0.697639 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.087697D+01 - MO Center= 1.1D-15, 6.2D-15, -8.0D-15, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 0.966258 1 Sb dyz 22 0.769295 1 Sb dxx - 27 -0.556268 1 Sb dzz 23 0.267291 1 Sb dxy - 24 0.258668 1 Sb dxz 25 -0.213028 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-6.123487D+00 - MO Center= 4.8D-14, 1.7D-13, 1.3D-13, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.184038 1 Sb s 3 0.700714 1 Sb s - 2 -0.259397 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.501026D+00 - MO Center= 3.4D-14, 6.3D-14, -1.1D-13, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.167975 1 Sb pz 12 -0.688372 1 Sb pz - 9 -0.201173 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.501026D+00 - MO Center= -5.3D-14, -1.3D-14, 9.7D-14, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.115619 1 Sb py 11 -0.657515 1 Sb py - 13 0.346164 1 Sb px 10 -0.204020 1 Sb px - 8 -0.192155 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.501026D+00 - MO Center= 3.1D-14, 3.1D-14, 4.6D-14, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.117510 1 Sb px 10 -0.658630 1 Sb px - 14 -0.345795 1 Sb py 11 0.203802 1 Sb py - 7 -0.192481 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.740354D+00 - MO Center= -2.8D-14, -5.3D-14, 1.2D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.379510 1 Sb dyz 29 0.696519 1 Sb dxy - 33 -0.517621 1 Sb dzz 26 -0.504550 1 Sb dyz - 30 0.452046 1 Sb dxz 31 0.290675 1 Sb dyy - 23 -0.254749 1 Sb dxy 28 0.226946 1 Sb dxx - 27 0.189317 1 Sb dzz 24 -0.165334 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.740354D+00 - MO Center= 1.3D-15, 6.0D-14, 4.0D-14, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.217699 1 Sb dyz 29 -0.748219 1 Sb dxy - 30 -0.674301 1 Sb dxz 33 0.548096 1 Sb dzz - 26 -0.445368 1 Sb dyz 31 -0.295596 1 Sb dyy - 23 0.273658 1 Sb dxy 28 -0.252500 1 Sb dxx - 24 0.246623 1 Sb dxz 27 -0.200464 1 Sb dzz - - Vector 21 Occ=1.000000D+00 E=-1.740354D+00 - MO Center= 2.2D-14, -2.5D-14, 1.2D-14, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.930998 1 Sb dxy 31 -0.805253 1 Sb dyy - 30 0.636419 1 Sb dxz 33 0.614636 1 Sb dzz - 23 -0.340509 1 Sb dxy 25 0.294518 1 Sb dyy - 24 -0.232767 1 Sb dxz 27 -0.224800 1 Sb dzz - 28 0.190618 1 Sb dxx - - Vector 22 Occ=1.000000D+00 E=-1.740354D+00 - MO Center= 3.2D-14, -2.2D-14, -2.5D-14, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.314909 1 Sb dxz 28 -0.709647 1 Sb dxx - 24 -0.480922 1 Sb dxz 29 -0.388193 1 Sb dxy - 31 0.381101 1 Sb dyy 33 0.328545 1 Sb dzz - 22 0.259550 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.740354D+00 - MO Center= -2.1D-14, 8.0D-15, -9.7D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.156705 1 Sb dxy 30 -0.779325 1 Sb dxz - 28 -0.691570 1 Sb dxx 23 -0.423060 1 Sb dxy - 31 0.409784 1 Sb dyy 24 0.285035 1 Sb dxz - 33 0.281786 1 Sb dzz 22 0.252939 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-5.849493D-01 - MO Center= 2.8D-12, 8.5D-12, 7.2D-12, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.830949 1 Sb s 4 0.377512 1 Sb s - 6 0.352422 1 Sb s 3 0.240273 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-3.471782D-02 - MO Center= -6.5D-13, 4.4D-12, 4.4D-12, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.779876 1 Sb px 13 -0.407200 1 Sb px - 19 -0.357102 1 Sb px 10 0.183594 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-3.471782D-02 - MO Center= 1.2D-12, 4.5D-12, 4.2D-12, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.708196 1 Sb pz 15 -0.369773 1 Sb pz - 17 -0.326597 1 Sb py 21 -0.324280 1 Sb pz - 14 0.170528 1 Sb py 12 0.166719 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-3.471782D-02 - MO Center= 2.0D-12, -2.5D-12, 5.6D-13, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.715423 1 Sb py 14 -0.373547 1 Sb py - 18 0.330091 1 Sb pz 20 -0.327590 1 Sb py - 15 -0.172352 1 Sb pz 11 0.168421 1 Sb py - 21 -0.151148 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 2.056559D-01 - MO Center= 1.9D-11, 3.8D-11, 5.4D-11, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.300763 1 Sb s 5 -1.853245 1 Sb s - 34 -1.360060 1 Sb dxx 37 -1.360060 1 Sb dyy - 39 -1.360060 1 Sb dzz 28 -0.516704 1 Sb dxx - 31 -0.516704 1 Sb dyy 33 -0.516704 1 Sb dzz - 4 -0.366379 1 Sb s 3 -0.328583 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.368337D-01 - MO Center= -9.9D-12, -2.3D-12, 2.0D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.261535 1 Sb px 16 1.207875 1 Sb px - 13 -0.420002 1 Sb px 21 -0.334861 1 Sb pz - 18 -0.320618 1 Sb pz 20 0.211290 1 Sb py - 17 0.202302 1 Sb py 10 0.181603 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.368337D-01 - MO Center= -9.2D-12, 1.5D-11, -2.5D-11, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.063623 1 Sb pz 18 1.018381 1 Sb pz - 20 -0.678366 1 Sb py 17 -0.649511 1 Sb py - 19 0.395945 1 Sb px 16 0.379103 1 Sb px - 15 -0.354111 1 Sb pz 14 0.225848 1 Sb py - 12 0.153113 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 2.368337D-01 - MO Center= -3.0D-13, -5.3D-11, -3.4D-11, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.115089 1 Sb py 17 1.067657 1 Sb py - 21 0.710507 1 Sb pz 18 0.680285 1 Sb pz - 14 -0.371246 1 Sb py 15 -0.236549 1 Sb pz - 11 0.160521 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 4.072229D-01 - MO Center= -1.8D-13, -8.1D-13, -4.9D-12, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.747978 1 Sb dxz 30 -0.550390 1 Sb dxz - 35 0.270097 1 Sb dxy 38 -0.208015 1 Sb dyz - 24 0.183297 1 Sb dxz 39 -0.171538 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 4.072229D-01 - MO Center= -3.6D-12, -3.4D-12, -1.6D-12, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.567077 1 Sb dxy 38 0.853948 1 Sb dyz - 29 -0.493429 1 Sb dxy 32 -0.268884 1 Sb dyz - 36 -0.173783 1 Sb dxz 23 0.164327 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 4.072229D-01 - MO Center= 1.0D-12, -1.7D-12, -1.2D-12, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.495482 1 Sb dyz 35 -0.826620 1 Sb dxy - 32 -0.470886 1 Sb dyz 34 0.297862 1 Sb dxx - 29 0.260280 1 Sb dxy 39 -0.228651 1 Sb dzz - 36 0.226979 1 Sb dxz 26 0.156819 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 4.072229D-01 - MO Center= -4.1D-13, -3.8D-12, -4.2D-12, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.920618 1 Sb dzz 37 -0.836047 1 Sb dyy - 33 -0.289877 1 Sb dzz 38 0.268199 1 Sb dyz - 31 0.263248 1 Sb dyy 36 0.260083 1 Sb dxz - - Vector 36 Occ=0.000000D+00 E= 4.072229D-01 - MO Center= -1.2D-12, -3.0D-12, -1.6D-12, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.989089 1 Sb dxx 37 -0.609655 1 Sb dyy - 38 -0.426592 1 Sb dyz 39 -0.379434 1 Sb dzz - 28 -0.311437 1 Sb dxx 36 -0.241005 1 Sb dxz - 31 0.191963 1 Sb dyy 35 0.186866 1 Sb dxy - - Vector 37 Occ=0.000000D+00 E= 9.255253D-01 - MO Center= -1.9D-13, -6.8D-13, -5.3D-13, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.607077 1 Sb s 34 -2.593630 1 Sb dxx - 37 -2.593630 1 Sb dyy 39 -2.593630 1 Sb dzz - 28 -1.159115 1 Sb dxx 31 -1.159115 1 Sb dyy - 33 -1.159115 1 Sb dzz 5 0.962813 1 Sb s - 4 -0.747392 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 8 7 9 12 - overlap 1.000 1.000 0.740 0.781 0.945 1.000 0.728 0.882 0.648 0.737 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 14 11 13 15 17 16 18 19 20 - overlap 0.693 0.825 0.787 0.757 1.000 0.935 0.884 0.921 0.729 0.907 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 23 22 24 25 26 27 28 30 30 - overlap 0.858 0.725 0.878 0.997 0.954 0.977 0.973 0.998 0.704 0.704 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 36 32 32 34 35 37 38 39 - overlap 0.973 0.836 0.588 0.661 0.792 0.706 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7551 (Exact = 3.7500) - - - Task times cpu: 18.9s wall: 18.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PBE Correlation (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 925.1 - Time prior to 1st pass: 925.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.3674536687 -6.32D+03 1.16D-02 1.70D-02 928.3 - 4.53D-03 6.55D-03 - d= 0,ls=0.0,diis 2 -6315.3849254987 -1.75D-02 3.16D-03 2.03D-03 931.3 - 1.03D-03 4.40D-04 - d= 0,ls=0.0,diis 3 -6315.3861916826 -1.27D-03 1.54D-03 1.48D-04 934.4 - 6.49D-04 3.31D-05 - d= 0,ls=0.0,diis 4 -6315.3863705874 -1.79D-04 2.37D-04 2.22D-06 937.5 - 3.39D-04 4.89D-06 - d= 0,ls=0.0,diis 5 -6315.3863778651 -7.28D-06 3.78D-05 8.10D-08 940.6 - 9.92D-05 2.61D-07 - d= 0,ls=0.0,diis 6 -6315.3863781725 -3.07D-07 1.38D-06 5.22D-10 943.7 - 1.58D-06 1.14D-10 - - - Total DFT energy = -6315.386378172544 - One electron energy = -8693.370437159216 - Coulomb energy = 2544.340480072145 - Exchange-Corr. energy = -166.356421085473 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000056066 - - Total iterative time = 18.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.087981D+01 - MO Center= 2.1D-16, 1.4D-16, 1.9D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.987018 1 Sb dxx 27 -0.596236 1 Sb dzz - 25 -0.390783 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-6.133392D+00 - MO Center= 2.7D-16, -2.3D-16, -3.4D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.184424 1 Sb s 3 0.701473 1 Sb s - 2 -0.259711 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.516100D+00 - MO Center= 9.2D-16, 2.6D-17, 1.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.057139 1 Sb px 10 -0.623082 1 Sb px - 14 0.472457 1 Sb py 11 -0.278468 1 Sb py - 7 -0.182122 1 Sb px 15 0.175781 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.516100D+00 - MO Center= 1.1D-17, 9.0D-16, -6.0D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.892642 1 Sb py 15 0.574729 1 Sb pz - 11 -0.526126 1 Sb py 13 -0.494505 1 Sb px - 12 -0.338747 1 Sb pz 10 0.291463 1 Sb px - 8 -0.153782 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.516100D+00 - MO Center= -1.7D-17, -4.7D-16, -7.3D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.005209 1 Sb pz 12 -0.592474 1 Sb pz - 14 -0.592987 1 Sb py 11 0.349508 1 Sb py - 9 -0.173175 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.748071D+00 - MO Center= -1.1D-15, 1.1D-15, -1.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.795341 1 Sb dxy 23 -0.656958 1 Sb dxy - 30 -0.390459 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.748071D+00 - MO Center= 7.6D-17, -5.4D-17, -2.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.795067 1 Sb dxz 24 -0.656858 1 Sb dxz - 29 0.384418 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.748071D+00 - MO Center= -1.1D-17, 1.8D-16, -3.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.831890 1 Sb dyz 26 -0.670332 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.748071D+00 - MO Center= 9.0D-18, -1.1D-16, 5.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.005887 1 Sb dyy 33 -0.796361 1 Sb dzz - 25 -0.368078 1 Sb dyy 27 0.291408 1 Sb dzz - 28 -0.209527 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.748071D+00 - MO Center= -3.0D-16, 1.1D-16, 3.0D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.041363 1 Sb dxx 33 -0.703310 1 Sb dzz - 22 -0.381060 1 Sb dxx 31 -0.338053 1 Sb dyy - 27 0.257358 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-7.268366D-01 - MO Center= 2.1D-15, -3.2D-15, -4.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.665844 1 Sb s 4 0.425255 1 Sb s - 6 0.424255 1 Sb s 3 0.224737 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.612769D-01 - MO Center= 5.2D-15, -7.9D-16, -4.3D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.637945 1 Sb py 18 0.475622 1 Sb pz - 16 0.453930 1 Sb px 14 -0.315754 1 Sb py - 15 -0.235411 1 Sb pz 13 -0.224675 1 Sb px - 20 -0.153465 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-3.612769D-01 - MO Center= -4.7D-15, -9.8D-16, 4.0D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.786257 1 Sb px 13 -0.389161 1 Sb px - 18 -0.381095 1 Sb pz 17 -0.275334 1 Sb py - 15 0.188625 1 Sb pz 19 -0.189144 1 Sb px - 10 0.174576 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-3.612769D-01 - MO Center= -5.8D-16, 9.9D-16, -2.5D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.683953 1 Sb pz 17 -0.597043 1 Sb py - 15 -0.338526 1 Sb pz 14 0.295509 1 Sb py - 21 -0.164533 1 Sb pz 12 0.151861 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.804579D-01 - MO Center= 1.3D-13, 4.3D-14, 3.1D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.175056 1 Sb s 5 -1.901522 1 Sb s - 34 -1.314946 1 Sb dxx 37 -1.314946 1 Sb dyy - 39 -1.314946 1 Sb dzz 28 -0.506959 1 Sb dxx - 31 -0.506959 1 Sb dyy 33 -0.506959 1 Sb dzz - 4 -0.404404 1 Sb s 3 -0.344792 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.160094D-01 - MO Center= -7.2D-14, -5.7D-14, -7.3D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.158738 1 Sb py 17 1.007817 1 Sb py - 19 0.688919 1 Sb px 16 0.599190 1 Sb px - 14 -0.336612 1 Sb py 13 -0.200130 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.160094D-01 - MO Center= -8.4D-14, 4.8D-14, -1.3D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.140685 1 Sb px 16 0.992115 1 Sb px - 20 -0.697906 1 Sb py 17 -0.607006 1 Sb py - 13 -0.331368 1 Sb px 21 0.203962 1 Sb pz - 14 0.202741 1 Sb py 18 0.177397 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 2.160094D-01 - MO Center= -1.3D-14, 2.5D-15, -2.8D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.332547 1 Sb pz 18 1.158988 1 Sb pz - 15 -0.387104 1 Sb pz 19 -0.232518 1 Sb px - 16 -0.202233 1 Sb px 12 0.166372 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.271931D-01 - MO Center= 1.9D-15, -5.3D-15, 5.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.480180 1 Sb dyz 36 -0.987367 1 Sb dxz - 32 -0.474259 1 Sb dyz 30 0.316358 1 Sb dxz - 35 -0.310729 1 Sb dxy 26 0.158336 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 3.271931D-01 - MO Center= -1.2D-14, -5.0D-15, 3.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.486810 1 Sb dxy 36 -0.969454 1 Sb dxz - 29 -0.476383 1 Sb dxy 38 -0.334563 1 Sb dyz - 30 0.310619 1 Sb dxz 23 0.159046 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 3.271931D-01 - MO Center= 4.3D-15, 2.5D-15, -3.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.160880 1 Sb dxz 35 0.977354 1 Sb dxy - 38 0.979548 1 Sb dyz 30 -0.371953 1 Sb dxz - 29 -0.313150 1 Sb dxy 32 -0.313853 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.271931D-01 - MO Center= 2.5D-14, -3.0D-14, -1.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.002566 1 Sb dyy 34 -0.749759 1 Sb dxx - 31 -0.321228 1 Sb dyy 39 -0.252808 1 Sb dzz - 28 0.240227 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 3.271931D-01 - MO Center= 1.4D-14, 4.1D-15, 3.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.011705 1 Sb dzz 34 -0.724790 1 Sb dxx - 33 -0.324157 1 Sb dzz 37 -0.286915 1 Sb dyy - 28 0.232227 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 8.979167D-01 - MO Center= -5.7D-16, -4.4D-16, -3.5D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.707180 1 Sb s 34 -2.607906 1 Sb dxx - 37 -2.607906 1 Sb dyy 39 -2.607906 1 Sb dzz - 28 -1.138562 1 Sb dxx 31 -1.138562 1 Sb dyy - 33 -1.138562 1 Sb dzz 5 0.926467 1 Sb s - 4 -0.682216 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.087640D+01 - MO Center= -2.8D-17, 2.9D-16, -9.9D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.895215 1 Sb dyy 27 -0.820245 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-6.118000D+00 - MO Center= 1.9D-16, -2.4D-16, -1.6D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.170045 1 Sb s 3 0.700163 1 Sb s - 2 -0.259400 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.497914D+00 - MO Center= -4.7D-16, -7.1D-16, -4.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.166341 1 Sb px 10 -0.687566 1 Sb px - 7 -0.200991 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-4.497914D+00 - MO Center= 5.5D-16, 8.6D-18, -4.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.166992 1 Sb py 11 -0.687950 1 Sb py - 8 -0.201104 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.497914D+00 - MO Center= 3.6D-16, -2.4D-16, 5.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.170170 1 Sb pz 12 -0.689824 1 Sb pz - 9 -0.201651 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.734500D+00 - MO Center= -1.6D-17, 2.0D-16, 5.0D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.515576 1 Sb dxz 32 0.971885 1 Sb dyz - 24 -0.554328 1 Sb dxz 29 0.410384 1 Sb dxy - 26 -0.355471 1 Sb dyz 23 -0.150100 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.734500D+00 - MO Center= -7.0D-16, 7.7D-18, 1.2D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.799904 1 Sb dxy 23 -0.658323 1 Sb dxy - 32 -0.303989 1 Sb dyz 30 -0.289308 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.734500D+00 - MO Center= -1.3D-16, 1.9D-16, 2.3D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.538703 1 Sb dyz 30 -1.017696 1 Sb dxz - 26 -0.562787 1 Sb dyz 24 0.372227 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.734500D+00 - MO Center= -3.4D-17, 1.8D-18, -2.7D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.032047 1 Sb dzz 31 -0.746611 1 Sb dyy - 27 -0.377476 1 Sb dzz 28 -0.285436 1 Sb dxx - 25 0.273076 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.734500D+00 - MO Center= -1.6D-17, 4.2D-16, 9.2D-18, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.026858 1 Sb dxx 31 -0.762742 1 Sb dyy - 22 -0.375578 1 Sb dxx 25 0.278976 1 Sb dyy - 33 -0.264116 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-5.143083D-01 - MO Center= -1.7D-15, 4.1D-15, 7.7D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.641042 1 Sb s 4 0.486185 1 Sb s - 6 0.474833 1 Sb s 3 0.229150 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-8.614645D-03 - MO Center= 6.6D-15, 9.1D-16, -5.0D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.435318 1 Sb px 18 -0.405171 1 Sb pz - 19 -0.402404 1 Sb px 21 0.374536 1 Sb pz - 13 -0.249579 1 Sb px 15 0.232295 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-8.614645D-03 - MO Center= -2.8D-15, -7.7D-15, -6.3D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.567567 1 Sb py 20 -0.524653 1 Sb py - 14 -0.325401 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-8.614645D-03 - MO Center= -2.0D-16, -4.0D-15, -1.7D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.417578 1 Sb pz 16 0.384530 1 Sb px - 21 -0.386005 1 Sb pz 19 -0.355456 1 Sb px - 15 -0.239408 1 Sb pz 13 -0.220462 1 Sb px - 17 -0.177576 1 Sb py 20 0.164149 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 2.070823D-01 - MO Center= -4.9D-14, 3.2D-13, 2.8D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.316757 1 Sb s 5 -1.875959 1 Sb s - 34 -1.380671 1 Sb dxx 37 -1.380671 1 Sb dyy - 39 -1.380671 1 Sb dzz 28 -0.538568 1 Sb dxx - 31 -0.538568 1 Sb dyy 33 -0.538568 1 Sb dzz - 4 -0.428397 1 Sb s 3 -0.345153 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.689949D-01 - MO Center= 9.5D-14, -3.1D-13, -1.3D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.305491 1 Sb py 20 1.198622 1 Sb py - 14 -0.471487 1 Sb py 16 -0.402795 1 Sb px - 19 -0.369822 1 Sb px 11 0.204750 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.689949D-01 - MO Center= -4.4D-14, -1.4D-14, 6.1D-15, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.291856 1 Sb px 19 1.186102 1 Sb px - 13 -0.466562 1 Sb px 17 0.406670 1 Sb py - 20 0.373379 1 Sb py 10 0.202612 1 Sb px - 18 -0.188210 1 Sb pz 21 -0.172803 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 2.689949D-01 - MO Center= -3.2D-15, -2.8D-16, -2.0D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.353192 1 Sb pz 21 1.242417 1 Sb pz - 15 -0.488714 1 Sb pz 12 0.212232 1 Sb pz - 16 0.196366 1 Sb px 19 0.180291 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 4.204069D-01 - MO Center= 3.8D-15, 9.4D-16, 5.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.309349 1 Sb dxz 35 1.235012 1 Sb dxy - 30 -0.400436 1 Sb dxz 29 -0.377701 1 Sb dxy - 38 0.153678 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 4.204069D-01 - MO Center= -3.1D-15, 5.8D-16, -3.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.301972 1 Sb dxy 36 -1.244443 1 Sb dxz - 29 -0.398179 1 Sb dxy 30 0.380586 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 4.204069D-01 - MO Center= 1.0D-16, 2.5D-15, -1.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.794478 1 Sb dyz 32 -0.548802 1 Sb dyz - 35 -0.207080 1 Sb dxy 26 0.182304 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 4.204069D-01 - MO Center= -2.2D-16, 4.7D-16, 9.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.028817 1 Sb dzz 34 -0.662625 1 Sb dxx - 37 -0.366193 1 Sb dyy 33 -0.314641 1 Sb dzz - 28 0.202649 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 4.204069D-01 - MO Center= -1.2D-15, 1.3D-15, 1.1D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.976555 1 Sb dyy 34 -0.805409 1 Sb dxx - 31 -0.298658 1 Sb dyy 28 0.246317 1 Sb dxx - 39 -0.171145 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 9.241393D-01 - MO Center= 4.1D-16, -2.1D-15, 1.6D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.578991 1 Sb s 34 -2.579285 1 Sb dxx - 37 -2.579285 1 Sb dyy 39 -2.579285 1 Sb dzz - 28 -1.138137 1 Sb dxx 31 -1.138137 1 Sb dyy - 33 -1.138137 1 Sb dzz 5 0.976403 1 Sb s - 4 -0.699035 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 9 7 8 10 - overlap 1.000 1.000 0.737 0.765 0.946 1.000 0.672 0.784 0.720 0.946 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 16 17 18 20 19 - overlap 0.918 0.970 0.998 0.998 1.000 0.938 0.786 0.847 0.991 0.809 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 26 25 27 28 30 29 - overlap 0.803 0.892 0.888 1.000 0.851 0.888 0.780 1.000 0.702 0.712 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 34 33 32 36 35 37 38 39 - overlap 0.920 0.838 0.949 0.882 0.997 0.997 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7512 (Exact = 3.7500) - - - Task times cpu: 20.4s wall: 20.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 SOGGA11 Correlation (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 945.6 - Time prior to 1st pass: 945.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6318.5771109158 -6.32D+03 1.12D-02 1.79D-01 948.8 - 5.22D-03 1.77D-01 - d= 0,ls=0.0,diis 2 -6318.5940064883 -1.69D-02 3.17D-03 2.08D-03 952.0 - 2.46D-03 1.03D-03 - d= 0,ls=0.0,diis 3 -6318.5956711871 -1.66D-03 1.54D-03 1.69D-04 955.1 - 1.12D-03 1.26D-04 - d= 0,ls=0.0,diis 4 -6318.5959502706 -2.79D-04 4.28D-04 8.09D-06 958.3 - 4.39D-04 1.04D-05 - d= 0,ls=0.0,diis 5 -6318.5959687476 -1.85D-05 6.24D-05 3.54D-07 961.5 - 7.74D-05 1.40D-07 - d= 0,ls=0.0,diis 6 -6318.5959691430 -3.95D-07 4.08D-06 2.40D-09 964.7 - 3.01D-06 3.48D-10 - - - Total DFT energy = -6318.595969142981 - One electron energy = -8692.480735480323 - Coulomb energy = 2543.461233554745 - Exchange-Corr. energy = -169.576467217402 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000065367 - - Total iterative time = 19.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.088516D+01 - MO Center= -9.4D-19, -9.5D-17, -2.4D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.907028 1 Sb dzz 25 -0.805826 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-6.172882D+00 - MO Center= -4.0D-16, -3.1D-17, -2.5D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.151184 1 Sb s 3 0.696755 1 Sb s - 2 -0.258345 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.550464D+00 - MO Center= -8.6D-16, 3.5D-16, 2.5D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.166938 1 Sb pz 12 -0.685542 1 Sb pz - 9 -0.199918 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.550464D+00 - MO Center= -3.8D-16, 4.5D-16, -4.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.156563 1 Sb py 11 -0.679447 1 Sb py - 8 -0.198141 1 Sb py 13 0.197050 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.550464D+00 - MO Center= 1.4D-16, 3.5D-16, -5.8D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.151266 1 Sb px 10 -0.676335 1 Sb px - 7 -0.197234 1 Sb px 14 -0.192981 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.760191D+00 - MO Center= 1.2D-16, -4.0D-16, 3.7D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.789737 1 Sb dxy 23 -0.653849 1 Sb dxy - 32 0.431491 1 Sb dyz 26 -0.157638 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.760191D+00 - MO Center= -5.3D-17, -3.4D-16, 1.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.790918 1 Sb dyz 26 -0.654280 1 Sb dyz - 29 -0.426596 1 Sb dxy 23 0.155849 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.760191D+00 - MO Center= 6.3D-16, -3.6D-17, 5.8D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.840629 1 Sb dxz 24 -0.672442 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.760191D+00 - MO Center= -2.1D-16, -2.5D-16, 1.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.025318 1 Sb dxx 31 -0.756090 1 Sb dyy - 22 -0.374582 1 Sb dxx 25 0.276224 1 Sb dyy - 33 -0.269229 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.760191D+00 - MO Center= 7.9D-17, -5.4D-17, 2.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.027319 1 Sb dzz 31 -0.745751 1 Sb dyy - 27 -0.375313 1 Sb dzz 28 -0.281568 1 Sb dxx - 25 0.272447 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-7.047193D-01 - MO Center= -1.9D-15, -2.3D-16, -4.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.629262 1 Sb s 4 0.391190 1 Sb s - 6 0.356035 1 Sb s 3 0.213564 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.537754D-01 - MO Center= -2.5D-16, -9.5D-17, -9.2D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.897623 1 Sb pz 15 -0.442900 1 Sb pz - 21 -0.237085 1 Sb pz 12 0.197785 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-3.537754D-01 - MO Center= 3.9D-15, 1.1D-15, -1.8D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.806759 1 Sb px 13 -0.398067 1 Sb px - 17 -0.399078 1 Sb py 19 -0.213086 1 Sb px - 14 0.196911 1 Sb py 10 0.177764 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-3.537754D-01 - MO Center= 1.9D-15, -1.4D-15, -8.0D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.806322 1 Sb py 14 -0.397851 1 Sb py - 16 0.395981 1 Sb px 20 -0.212970 1 Sb py - 13 -0.195383 1 Sb px 11 0.177667 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.927286D-01 - MO Center= -6.0D-14, 1.2D-14, 1.4D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.372546 1 Sb s 5 -1.874877 1 Sb s - 34 -1.409521 1 Sb dxx 37 -1.409521 1 Sb dyy - 39 -1.409521 1 Sb dzz 28 -0.549072 1 Sb dxx - 31 -0.549072 1 Sb dyy 33 -0.549072 1 Sb dzz - 4 -0.437564 1 Sb s 3 -0.346932 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.303400D-01 - MO Center= 3.6D-16, 1.8D-14, -6.4D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.325769 1 Sb py 17 1.167195 1 Sb py - 14 -0.389099 1 Sb py 21 0.244212 1 Sb pz - 18 0.215002 1 Sb pz 11 0.166543 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.303400D-01 - MO Center= 4.7D-14, 7.7D-15, -2.8D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.261181 1 Sb px 16 1.110332 1 Sb px - 21 -0.457511 1 Sb pz 18 -0.402789 1 Sb pz - 13 -0.370144 1 Sb px 10 0.158429 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.303400D-01 - MO Center= 1.6D-14, 2.9D-15, -3.5D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.246125 1 Sb pz 18 1.097077 1 Sb pz - 19 0.476158 1 Sb px 16 0.419205 1 Sb px - 15 -0.365725 1 Sb pz 20 -0.205500 1 Sb py - 17 -0.180920 1 Sb py 12 0.156538 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.198459D-01 - MO Center= -8.3D-17, -3.3D-14, 5.8D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.916481 1 Sb dyy 39 -0.889257 1 Sb dzz - 31 -0.287869 1 Sb dyy 33 0.279318 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 3.198459D-01 - MO Center= -1.5D-15, 5.8D-15, 1.4D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.042543 1 Sb dxx 39 -0.544845 1 Sb dzz - 37 -0.497698 1 Sb dyy 28 -0.327465 1 Sb dxx - 33 0.171137 1 Sb dzz 31 0.156328 1 Sb dyy - - Vector 34 Occ=0.000000D+00 E= 3.198459D-01 - MO Center= 1.4D-15, -2.5D-16, 7.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.497093 1 Sb dxy 36 -0.794391 1 Sb dxz - 38 0.624965 1 Sb dyz 29 -0.470241 1 Sb dxy - 30 0.249520 1 Sb dxz 32 -0.196303 1 Sb dyz - 23 0.156485 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.198459D-01 - MO Center= -5.0D-15, 3.0D-16, 4.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.590564 1 Sb dxz 35 0.855711 1 Sb dxy - 30 -0.499600 1 Sb dxz 29 -0.268781 1 Sb dxy - 24 0.166255 1 Sb dxz - - Vector 36 Occ=0.000000D+00 E= 3.198459D-01 - MO Center= -1.9D-15, -1.3D-14, -2.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.694561 1 Sb dyz 35 -0.537956 1 Sb dxy - 32 -0.532266 1 Sb dyz 36 0.319325 1 Sb dxz - 26 0.177126 1 Sb dyz 29 0.168973 1 Sb dxy - - Vector 37 Occ=0.000000D+00 E= 9.405273D-01 - MO Center= -3.4D-16, -3.1D-16, -2.8D-16, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.505504 1 Sb s 34 -2.543171 1 Sb dxx - 37 -2.543171 1 Sb dyy 39 -2.543171 1 Sb dzz - 28 -1.081622 1 Sb dxx 31 -1.081622 1 Sb dyy - 33 -1.081622 1 Sb dzz 5 0.980846 1 Sb s - 4 -0.588202 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.088188D+01 - MO Center= 1.2D-16, 7.6D-17, 6.4D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.991880 1 Sb dzz 22 -0.494959 1 Sb dxx - 25 -0.496921 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-6.157731D+00 - MO Center= -3.6D-16, 1.5D-16, 1.4D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.136954 1 Sb s 3 0.695491 1 Sb s - 2 -0.258046 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.532889D+00 - MO Center= 4.2D-16, -4.4D-16, 9.4D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.169203 1 Sb px 10 -0.686970 1 Sb px - 7 -0.200354 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-4.532889D+00 - MO Center= 1.3D-16, -5.2D-17, -4.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.123216 1 Sb pz 12 -0.659951 1 Sb pz - 14 -0.334845 1 Sb py 11 0.196740 1 Sb py - 9 -0.192474 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.532889D+00 - MO Center= -3.1D-17, 1.3D-17, 3.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.123213 1 Sb py 11 -0.659949 1 Sb py - 15 0.330392 1 Sb pz 12 -0.194124 1 Sb pz - 8 -0.192473 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.746656D+00 - MO Center= -1.6D-15, -7.9D-16, 4.8D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.779200 1 Sb dxy 23 -0.649708 1 Sb dxy - 32 -0.467177 1 Sb dyz 26 0.170598 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.746656D+00 - MO Center= -3.8D-17, -5.0D-17, -7.4D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.721473 1 Sb dyz 26 -0.628628 1 Sb dyz - 30 0.487439 1 Sb dxz 29 0.458540 1 Sb dxy - 24 -0.177997 1 Sb dxz 23 -0.167444 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.746656D+00 - MO Center= 9.6D-17, 2.6D-17, 1.2D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.780326 1 Sb dxz 24 -0.650119 1 Sb dxz - 32 -0.485465 1 Sb dyz 26 0.177276 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.746656D+00 - MO Center= -1.9D-16, -3.9D-16, 5.0D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.026520 1 Sb dxx 31 -0.731513 1 Sb dyy - 22 -0.374853 1 Sb dxx 33 -0.295007 1 Sb dzz - 25 0.267126 1 Sb dyy 29 0.231257 1 Sb dxy - - Vector 23 Occ=1.000000D+00 E=-1.746656D+00 - MO Center= 2.0D-16, 3.2D-16, 3.4D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.026535 1 Sb dzz 31 -0.770301 1 Sb dyy - 27 -0.374858 1 Sb dzz 25 0.281290 1 Sb dyy - 28 -0.256234 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.935492D-01 - MO Center= -4.4D-15, 2.9D-15, 3.0D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.552000 1 Sb s 6 0.541490 1 Sb s - 4 0.439160 1 Sb s 3 0.208202 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-2.996169D-02 - MO Center= -3.4D-15, 1.3D-15, 2.9D-16, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.670778 1 Sb px 16 -0.408607 1 Sb px - 13 0.265422 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-2.996169D-02 - MO Center= -2.6D-15, 2.6D-16, -4.3D-15, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.629809 1 Sb pz 18 -0.383651 1 Sb pz - 15 0.249212 1 Sb pz 20 0.247801 1 Sb py - 19 0.169303 1 Sb px 17 -0.150949 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-2.996169D-02 - MO Center= -2.4D-15, -1.5D-15, 3.4D-15, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.635179 1 Sb py 17 -0.386922 1 Sb py - 21 -0.274141 1 Sb pz 14 0.251336 1 Sb py - 18 0.166994 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.675858D-01 - MO Center= 1.2D-14, -1.9D-15, 3.2D-15, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.639247 1 Sb s 5 -1.827534 1 Sb s - 34 -1.542997 1 Sb dxx 37 -1.542997 1 Sb dyy - 39 -1.542997 1 Sb dzz 28 -0.617289 1 Sb dxx - 31 -0.617289 1 Sb dyy 33 -0.617289 1 Sb dzz - 4 -0.506248 1 Sb s 3 -0.352767 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.393271D-01 - MO Center= -2.1D-15, -1.1D-16, -5.6D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.395695 1 Sb px 19 1.151983 1 Sb px - 13 -0.515011 1 Sb px 18 -0.261599 1 Sb pz - 10 0.223317 1 Sb px 21 -0.215919 1 Sb pz - 17 0.162444 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.393271D-01 - MO Center= -7.0D-16, 1.0D-15, -2.5D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.404975 1 Sb pz 21 1.159643 1 Sb pz - 15 -0.518435 1 Sb pz 16 0.257476 1 Sb px - 12 0.224801 1 Sb pz 19 0.212516 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.393271D-01 - MO Center= 1.1D-15, 2.7D-15, -2.5D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.419106 1 Sb py 20 1.171306 1 Sb py - 14 -0.523649 1 Sb py 11 0.227062 1 Sb py - 16 -0.168903 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 4.064787D-01 - MO Center= 2.5D-15, -4.5D-16, 2.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.682737 1 Sb dxy 36 -0.654905 1 Sb dxz - 29 -0.504704 1 Sb dxy 30 0.196426 1 Sb dxz - 23 0.167102 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 4.064787D-01 - MO Center= 1.6D-15, 6.9D-17, 4.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.671432 1 Sb dxz 35 0.656614 1 Sb dxy - 30 -0.501313 1 Sb dxz 29 -0.196938 1 Sb dxy - 38 -0.196026 1 Sb dyz 24 0.165980 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 4.064787D-01 - MO Center= -3.0D-16, -2.4D-15, -3.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.795015 1 Sb dyz 32 -0.538379 1 Sb dyz - 36 0.201664 1 Sb dxz 26 0.178252 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 4.064787D-01 - MO Center= 8.7D-17, -1.5D-15, 2.9D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.931772 1 Sb dzz 37 0.871674 1 Sb dyy - 33 0.279467 1 Sb dzz 31 -0.261441 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 4.064787D-01 - MO Center= 1.1D-15, -5.4D-16, 2.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.041220 1 Sb dxx 37 -0.572656 1 Sb dyy - 39 -0.468564 1 Sb dzz 28 -0.312293 1 Sb dxx - 31 0.171757 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 9.525624D-01 - MO Center= -9.8D-16, 5.0D-16, -7.2D-17, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.246125 1 Sb s 34 -2.482747 1 Sb dxx - 37 -2.482747 1 Sb dyy 39 -2.482747 1 Sb dzz - 5 1.100476 1 Sb s 28 -1.089671 1 Sb dxx - 31 -1.089671 1 Sb dyy 33 -1.089671 1 Sb dzz - 4 -0.633503 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 8 7 9 10 - overlap 1.000 1.000 0.922 0.868 0.790 1.000 0.917 0.960 0.935 0.876 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 17 18 16 19 20 - overlap 0.876 0.985 0.903 0.912 1.000 0.959 0.939 0.961 0.873 0.853 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 26 25 27 28 31 29 - overlap 0.972 0.990 0.996 1.000 0.811 0.888 0.789 0.998 0.916 0.924 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 35 36 32 33 34 37 38 39 - overlap 0.904 0.996 0.996 0.941 0.989 0.948 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7519 (Exact = 3.7500) - - - Task times cpu: 21.0s wall: 21.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X Correlation (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 966.5 - Time prior to 1st pass: 966.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6318.0401913531 -6.32D+03 1.18D-02 1.09D-01 969.7 - 3.69D-03 1.01D-01 - d= 0,ls=0.0,diis 2 -6318.0583092152 -1.81D-02 3.55D-03 2.14D-03 972.9 - 1.82D-03 6.26D-04 - d= 0,ls=0.0,diis 3 -6318.0598299269 -1.52D-03 1.66D-03 1.71D-04 976.1 - 1.06D-03 6.77D-05 - d= 0,ls=0.0,diis 4 -6318.0600676964 -2.38D-04 4.70D-04 7.99D-06 979.3 - 4.91D-04 1.03D-05 - d= 0,ls=0.0,diis 5 -6318.0600857488 -1.81D-05 3.86D-05 2.06D-07 982.7 - 7.64D-05 2.59D-07 - d= 0,ls=0.0,diis 6 -6318.0600860844 -3.36D-07 2.53D-06 8.09D-10 986.1 - 1.67D-06 4.27D-10 - - - Total DFT energy = -6318.060086084383 - One electron energy = -8693.580198650214 - Coulomb energy = 2544.566577775275 - Exchange-Corr. energy = -169.046465209445 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000053785 - - Total iterative time = 19.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.088324D+01 - MO Center= -1.2D-16, 6.2D-17, -2.6D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.991785 1 Sb dzz 22 -0.549805 1 Sb dxx - 25 -0.441979 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-6.142280D+00 - MO Center= -4.3D-16, 4.4D-16, -3.2D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.187300 1 Sb s 3 0.700236 1 Sb s - 2 -0.259709 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.523069D+00 - MO Center= 9.8D-16, 1.6D-16, 1.2D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.150890 1 Sb pz 12 -0.677894 1 Sb pz - 14 -0.218978 1 Sb py 9 -0.198052 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.523069D+00 - MO Center= -2.2D-16, -6.1D-16, -3.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.150247 1 Sb py 11 -0.677516 1 Sb py - 15 0.219031 1 Sb pz 8 -0.197942 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.523069D+00 - MO Center= 1.4D-15, 3.2D-16, -4.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.170904 1 Sb px 10 -0.689683 1 Sb px - 7 -0.201497 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.750701D+00 - MO Center= 1.4D-16, 1.7D-17, 2.4D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.810570 1 Sb dxy 23 -0.662148 1 Sb dxy - 32 0.315780 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.750701D+00 - MO Center= -3.7D-16, -2.3D-17, -4.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.832827 1 Sb dxz 24 -0.670287 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.750701D+00 - MO Center= -2.8D-16, -1.4D-16, -5.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.005451 1 Sb dzz 31 -0.737306 1 Sb dyy - 27 -0.367706 1 Sb dzz 32 0.355768 1 Sb dyz - 25 0.269642 1 Sb dyy 28 -0.268145 1 Sb dxx - - Vector 22 Occ=1.000000D+00 E=-1.750701D+00 - MO Center= -5.2D-16, -5.4D-17, 1.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.007639 1 Sb dxx 31 -0.690380 1 Sb dyy - 32 0.443715 1 Sb dyz 22 -0.368506 1 Sb dxx - 33 -0.317259 1 Sb dzz 25 0.252480 1 Sb dyy - 26 -0.162272 1 Sb dyz - - Vector 23 Occ=1.000000D+00 E=-1.750701D+00 - MO Center= -1.5D-16, -2.7D-16, 2.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.720385 1 Sb dyz 26 -0.629166 1 Sb dyz - 31 0.327936 1 Sb dyy 29 -0.304503 1 Sb dxy - 28 -0.207142 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-7.218858D-01 - MO Center= -3.6D-15, 2.1D-15, -4.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.668241 1 Sb s 4 0.432142 1 Sb s - 6 0.407109 1 Sb s 3 0.225291 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.553704D-01 - MO Center= -6.8D-15, -3.3D-15, -1.9D-14, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.865658 1 Sb pz 15 -0.427308 1 Sb pz - 17 -0.245836 1 Sb py 21 -0.203061 1 Sb pz - 12 0.191492 1 Sb pz 16 0.191597 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-3.553704D-01 - MO Center= -2.2D-15, -2.5D-15, 5.5D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.825718 1 Sb py 14 -0.407593 1 Sb py - 18 0.295954 1 Sb pz 16 -0.277687 1 Sb px - 20 -0.193692 1 Sb py 11 0.182657 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-3.553704D-01 - MO Center= 1.1D-14, -2.4D-14, -4.9D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.855972 1 Sb px 13 -0.422527 1 Sb px - 17 0.322899 1 Sb py 19 -0.200789 1 Sb px - 10 0.189350 1 Sb px 14 -0.159390 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.971821D-01 - MO Center= -2.7D-14, 8.6D-14, -4.6D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.118281 1 Sb s 5 -1.908668 1 Sb s - 34 -1.288449 1 Sb dxx 37 -1.288449 1 Sb dyy - 39 -1.288449 1 Sb dzz 28 -0.495807 1 Sb dxx - 31 -0.495807 1 Sb dyy 33 -0.495807 1 Sb dzz - 4 -0.396510 1 Sb s 3 -0.343845 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.180745D-01 - MO Center= 7.5D-15, -2.7D-14, 8.5D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.238891 1 Sb pz 18 1.074114 1 Sb pz - 20 -0.534578 1 Sb py 17 -0.463477 1 Sb py - 15 -0.357949 1 Sb pz 14 0.154454 1 Sb py - 12 0.153685 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.180745D-01 - MO Center= 1.8D-14, -6.0D-14, -2.8D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.199543 1 Sb py 17 1.039999 1 Sb py - 21 0.544172 1 Sb pz 18 0.471795 1 Sb pz - 14 -0.346581 1 Sb py 19 -0.311118 1 Sb px - 16 -0.269738 1 Sb px 15 -0.157226 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 2.180745D-01 - MO Center= -2.7D-15, 2.0D-14, -6.4D-16, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.312947 1 Sb px 16 1.138320 1 Sb px - 13 -0.379346 1 Sb px 20 0.327328 1 Sb py - 17 0.283792 1 Sb py 10 0.162871 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.320201D-01 - MO Center= -3.3D-15, -2.0D-16, 3.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.968422 1 Sb dxx 39 -0.819236 1 Sb dzz - 28 -0.309202 1 Sb dxx 33 0.261569 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 3.320201D-01 - MO Center= 4.6D-15, 1.4D-14, 1.3D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.032096 1 Sb dyy 39 -0.645245 1 Sb dzz - 34 -0.386851 1 Sb dxx 31 -0.329532 1 Sb dyy - 33 0.206017 1 Sb dzz - - Vector 34 Occ=0.000000D+00 E= 3.320201D-01 - MO Center= -1.1D-15, -5.9D-16, 4.6D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.671850 1 Sb dxy 29 -0.533795 1 Sb dxy - 38 -0.503139 1 Sb dyz 36 0.462883 1 Sb dxz - 23 0.178061 1 Sb dxy 32 0.160644 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.320201D-01 - MO Center= -1.2D-15, -3.2D-15, -3.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.687911 1 Sb dyz 32 -0.538923 1 Sb dyz - 36 0.532380 1 Sb dxz 35 0.360577 1 Sb dxy - 26 0.179772 1 Sb dyz 30 -0.169980 1 Sb dxz - - Vector 36 Occ=0.000000D+00 E= 3.320201D-01 - MO Center= 7.7D-15, -1.4D-15, -5.5D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.662758 1 Sb dxz 35 -0.580858 1 Sb dxy - 30 -0.530892 1 Sb dxz 38 -0.400351 1 Sb dyz - 29 0.185459 1 Sb dxy 24 0.177093 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 8.960530D-01 - MO Center= 4.7D-16, 5.3D-16, -8.5D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.770975 1 Sb s 34 -2.628146 1 Sb dxx - 37 -2.628146 1 Sb dyy 39 -2.628146 1 Sb dzz - 28 -1.163281 1 Sb dxx 31 -1.163281 1 Sb dyy - 33 -1.163281 1 Sb dzz 5 0.923535 1 Sb s - 4 -0.721030 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.087978D+01 - MO Center= 8.2D-17, -1.0D-16, 7.1D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.991255 1 Sb dxx 25 -0.522117 1 Sb dyy - 27 -0.469139 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-6.126484D+00 - MO Center= -2.4D-16, 1.7D-16, -1.4D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.172308 1 Sb s 3 0.698874 1 Sb s - 2 -0.259379 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.504764D+00 - MO Center= 5.6D-17, 3.5D-16, -3.8D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.978156 1 Sb pz 12 -0.576250 1 Sb pz - 13 0.485834 1 Sb px 14 -0.423779 1 Sb py - 10 -0.286214 1 Sb px 11 0.249656 1 Sb py - 9 -0.168374 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.504764D+00 - MO Center= 3.4D-16, 1.4D-16, 5.6D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.855315 1 Sb px 14 0.796552 1 Sb py - 10 -0.503882 1 Sb px 11 -0.469263 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.504764D+00 - MO Center= 2.5D-16, -3.7D-16, 9.7D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.747215 1 Sb py 15 0.639741 1 Sb pz - 13 -0.636251 1 Sb px 11 -0.440198 1 Sb py - 12 -0.376883 1 Sb pz 10 0.374827 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.737094D+00 - MO Center= 2.2D-16, -1.2D-16, -2.5D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.829264 1 Sb dxy 23 -0.668676 1 Sb dxy - 30 0.229362 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.737094D+00 - MO Center= 3.2D-16, -4.7D-17, -4.4D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.745556 1 Sb dxz 24 -0.638077 1 Sb dxz - 31 0.299506 1 Sb dyy 33 -0.285180 1 Sb dzz - 29 -0.175281 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.737094D+00 - MO Center= -3.7D-17, -8.3D-17, 3.4D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.005877 1 Sb dzz 31 -0.637730 1 Sb dyy - 30 0.520955 1 Sb dxz 27 -0.367692 1 Sb dzz - 28 -0.368146 1 Sb dxx 25 0.233119 1 Sb dyy - 29 -0.202709 1 Sb dxy 24 -0.190432 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.737094D+00 - MO Center= -2.5D-16, -1.4D-16, 2.8D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.001888 1 Sb dxx 31 -0.799957 1 Sb dyy - 22 -0.366234 1 Sb dxx 25 0.292420 1 Sb dyy - 30 0.220355 1 Sb dxz 33 -0.201931 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.737094D+00 - MO Center= 1.0D-17, -2.8D-16, -1.6D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.848583 1 Sb dyz 26 -0.675738 1 Sb dyz - - Vector 24 Occ=1.000000D+00 E=-5.110010D-01 - MO Center= 2.4D-15, 5.2D-15, 1.1D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.604620 1 Sb s 6 0.566302 1 Sb s - 4 0.481979 1 Sb s 3 0.222261 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-2.653327D-02 - MO Center= -6.7D-16, 9.1D-15, -2.2D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.579466 1 Sb py 17 -0.377676 1 Sb py - 21 -0.291552 1 Sb pz 14 0.242717 1 Sb py - 19 -0.209421 1 Sb px 18 0.190023 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-2.653327D-02 - MO Center= -7.2D-15, -2.7D-15, -4.6D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.564673 1 Sb px 16 -0.368034 1 Sb px - 20 0.313636 1 Sb py 13 0.236521 1 Sb px - 21 0.217756 1 Sb pz 17 -0.204417 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-2.653327D-02 - MO Center= 4.6D-15, -2.0D-15, -1.0D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.576386 1 Sb pz 18 -0.375668 1 Sb pz - 19 -0.319262 1 Sb px 15 0.241427 1 Sb pz - 16 0.208084 1 Sb px 20 0.174620 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.725584D-01 - MO Center= -1.7D-14, 1.9D-14, -1.4D-14, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.491895 1 Sb s 5 -1.836833 1 Sb s - 34 -1.468503 1 Sb dxx 37 -1.468503 1 Sb dyy - 39 -1.468503 1 Sb dzz 28 -0.596269 1 Sb dxx - 31 -0.596269 1 Sb dyy 33 -0.596269 1 Sb dzz - 4 -0.498629 1 Sb s 3 -0.351014 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.296814D-01 - MO Center= 1.1D-15, -7.6D-15, -4.2D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.012315 1 Sb pz 17 0.965588 1 Sb py - 21 0.845621 1 Sb pz 20 0.806588 1 Sb py - 15 -0.374824 1 Sb pz 14 -0.357523 1 Sb py - 16 0.262561 1 Sb px 19 0.219326 1 Sb px - 12 0.163137 1 Sb pz 11 0.155607 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.296814D-01 - MO Center= -5.5D-15, -3.3D-15, 6.9D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.891600 1 Sb pz 16 0.860203 1 Sb px - 21 -0.744784 1 Sb pz 19 0.718557 1 Sb px - 17 0.700842 1 Sb py 20 0.585437 1 Sb py - 15 0.330128 1 Sb pz 13 -0.318502 1 Sb px - 14 -0.259497 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.296814D-01 - MO Center= 2.7D-14, -2.4D-14, 1.8D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.103264 1 Sb px 19 0.921594 1 Sb px - 17 -0.776234 1 Sb py 20 -0.648415 1 Sb py - 18 0.454255 1 Sb pz 13 -0.408499 1 Sb px - 21 0.379454 1 Sb pz 14 0.287412 1 Sb py - 10 0.177794 1 Sb px 15 -0.168194 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 4.159954D-01 - MO Center= 2.0D-15, 1.0D-14, 2.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.431866 1 Sb dxy 38 1.014752 1 Sb dyz - 29 -0.436467 1 Sb dxy 36 0.428135 1 Sb dxz - 32 -0.309321 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 4.159954D-01 - MO Center= -6.4D-15, 2.7D-15, -6.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.500932 1 Sb dxz 38 -0.975525 1 Sb dyz - 30 -0.457520 1 Sb dxz 32 0.297363 1 Sb dyz - 35 0.242558 1 Sb dxy 24 0.151853 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 4.159954D-01 - MO Center= -1.2D-15, -2.9D-15, 6.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 -1.132211 1 Sb dyz 35 1.074337 1 Sb dxy - 36 -0.909494 1 Sb dxz 32 0.345125 1 Sb dyz - 29 -0.327483 1 Sb dxy 30 0.277235 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 4.159954D-01 - MO Center= 1.0D-15, -3.6D-15, -4.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.016302 1 Sb dzz 37 -0.711036 1 Sb dyy - 33 -0.309793 1 Sb dzz 34 -0.305266 1 Sb dxx - 31 0.216741 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 4.159954D-01 - MO Center= 2.0D-16, -6.0D-16, 7.5D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.997281 1 Sb dxx 37 -0.763011 1 Sb dyy - 28 -0.303995 1 Sb dxx 39 -0.234270 1 Sb dzz - 31 0.232584 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 8.954710D-01 - MO Center= -4.1D-16, 6.3D-16, 6.9D-16, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.437646 1 Sb s 34 -2.551071 1 Sb dxx - 37 -2.551071 1 Sb dyy 39 -2.551071 1 Sb dzz - 28 -1.165717 1 Sb dxx 31 -1.165717 1 Sb dyy - 33 -1.165717 1 Sb dzz 5 1.072491 1 Sb s - 4 -0.763832 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 5 4 6 7 9 8 10 - overlap 1.000 1.000 0.721 0.637 0.892 1.000 0.870 0.835 0.960 0.839 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 16 18 17 19 20 - overlap 0.924 0.869 0.848 0.849 1.000 0.890 0.746 0.752 0.967 0.955 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 25 26 28 30 29 - overlap 0.947 0.960 0.943 1.000 0.648 0.671 0.840 0.998 0.674 0.790 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 36 35 32 32 33 37 38 39 - overlap 0.647 0.779 0.779 0.638 0.753 0.841 0.998 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7517 (Exact = 3.7500) - - - Task times cpu: 21.4s wall: 21.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PKZB Correlation (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 988.0 - Time prior to 1st pass: 988.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.3825111087 -6.32D+03 1.17D-02 1.71D-02 991.4 - 4.32D-03 6.22D-03 - d= 0,ls=0.0,diis 2 -6315.3999449502 -1.74D-02 3.13D-03 1.99D-03 994.7 - 1.04D-03 4.54D-04 - d= 0,ls=0.0,diis 3 -6315.4012009894 -1.26D-03 1.51D-03 1.43D-04 998.1 - 6.49D-04 3.42D-05 - d= 0,ls=0.0,diis 4 -6315.4013760085 -1.75D-04 2.24D-04 2.04D-06 1001.5 - 3.32D-04 4.83D-06 - d= 0,ls=0.0,diis 5 -6315.4013829478 -6.94D-06 3.41D-05 7.33D-08 1004.9 - 9.66D-05 2.50D-07 - d= 0,ls=0.0,diis 6 -6315.4013832350 -2.87D-07 1.33D-06 4.86D-10 1008.3 - 1.76D-06 1.12D-10 - - - Total DFT energy = -6315.401383235007 - One electron energy = -8693.351091285813 - Coulomb energy = 2544.320509347880 - Exchange-Corr. energy = -166.370801297074 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000055957 - - Total iterative time = 20.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.088017D+01 - MO Center= 5.7D-16, 2.0D-16, -3.9D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.955804 1 Sb dxx 25 -0.679528 1 Sb dyy - 27 -0.276276 1 Sb dzz 24 0.178649 1 Sb dxz - 23 0.171722 1 Sb dxy - - Vector 15 Occ=1.000000D+00 E=-6.134018D+00 - MO Center= -8.3D-17, 1.3D-16, 3.1D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.184549 1 Sb s 3 0.701482 1 Sb s - 2 -0.259700 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.516591D+00 - MO Center= 2.3D-16, 1.3D-16, -3.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.124515 1 Sb pz 12 -0.662776 1 Sb pz - 13 0.289031 1 Sb px 9 -0.193722 1 Sb pz - 10 -0.170351 1 Sb px 14 0.153736 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.516591D+00 - MO Center= 3.2D-16, 1.8D-16, 1.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.134449 1 Sb px 10 -0.668631 1 Sb px - 15 -0.281404 1 Sb pz 7 -0.195433 1 Sb px - 12 0.165856 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.516591D+00 - MO Center= 3.0D-16, -4.3D-16, -7.5D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.158675 1 Sb py 11 -0.682910 1 Sb py - 8 -0.199607 1 Sb py 15 -0.167288 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.748047D+00 - MO Center= 3.0D-16, -2.6D-16, -8.3D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.756179 1 Sb dxy 23 -0.642612 1 Sb dxy - 30 0.550196 1 Sb dxz 24 -0.201325 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.748047D+00 - MO Center= 1.6D-16, 9.3D-18, -3.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.650923 1 Sb dxz 32 -0.615962 1 Sb dyz - 24 -0.604097 1 Sb dxz 29 -0.531197 1 Sb dxy - 26 0.225390 1 Sb dyz 23 0.194373 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.748047D+00 - MO Center= -1.7D-16, -4.3D-16, 4.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.733515 1 Sb dyz 26 -0.634319 1 Sb dyz - 30 0.597198 1 Sb dxz 24 -0.218524 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.748047D+00 - MO Center= -1.0D-17, 2.4D-18, 2.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.957566 1 Sb dzz 31 0.876203 1 Sb dyy - 27 0.350388 1 Sb dzz 25 -0.320616 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.748047D+00 - MO Center= -4.2D-16, 3.1D-16, 9.4D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.059427 1 Sb dxx 31 -0.600762 1 Sb dyy - 33 -0.458665 1 Sb dzz 22 -0.387660 1 Sb dxx - 25 0.219828 1 Sb dyy 27 0.167832 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-7.253041D-01 - MO Center= -3.0D-15, -1.4D-15, -9.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.667938 1 Sb s 4 0.424679 1 Sb s - 6 0.422226 1 Sb s 3 0.224969 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.598697D-01 - MO Center= -3.0D-15, -7.6D-16, 9.3D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.890391 1 Sb pz 15 -0.440631 1 Sb pz - 21 -0.213942 1 Sb pz 12 0.197654 1 Sb pz - 16 -0.188523 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-3.598697D-01 - MO Center= 2.0D-15, 5.8D-16, -4.7D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.891307 1 Sb py 14 -0.441085 1 Sb py - 20 -0.214162 1 Sb py 11 0.197858 1 Sb py - 16 0.159853 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-3.598697D-01 - MO Center= 1.5D-15, -2.8D-15, -4.9D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.882321 1 Sb px 13 -0.436638 1 Sb px - 19 -0.212003 1 Sb px 10 0.195863 1 Sb px - 17 -0.184142 1 Sb py 18 0.164880 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.803429D-01 - MO Center= -4.9D-14, 6.7D-14, 1.8D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.175936 1 Sb s 5 -1.901846 1 Sb s - 34 -1.315060 1 Sb dxx 37 -1.315060 1 Sb dyy - 39 -1.315060 1 Sb dzz 28 -0.505982 1 Sb dxx - 31 -0.505982 1 Sb dyy 33 -0.505982 1 Sb dzz - 4 -0.402002 1 Sb s 3 -0.344443 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.158114D-01 - MO Center= 8.0D-15, -5.5D-15, 5.6D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.292138 1 Sb py 17 1.123674 1 Sb py - 21 -0.398662 1 Sb pz 14 -0.375275 1 Sb py - 18 -0.346686 1 Sb pz 11 0.161282 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.158114D-01 - MO Center= 9.9D-15, 1.6D-16, 3.5D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.327627 1 Sb px 16 1.154536 1 Sb px - 13 -0.385582 1 Sb px 21 0.256243 1 Sb pz - 18 0.222835 1 Sb pz 10 0.165712 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.158114D-01 - MO Center= 3.6D-14, -5.9D-14, -1.9D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.267019 1 Sb pz 18 1.101830 1 Sb pz - 20 0.398285 1 Sb py 15 -0.367980 1 Sb pz - 17 0.346358 1 Sb py 19 -0.256829 1 Sb px - 16 -0.223344 1 Sb px 12 0.158147 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.273016D-01 - MO Center= 2.3D-16, 1.9D-16, 1.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.741081 1 Sb dyz 32 -0.557550 1 Sb dyz - 36 -0.349607 1 Sb dxz 35 0.329855 1 Sb dxy - 26 0.186131 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 3.273016D-01 - MO Center= 1.3D-14, 1.3D-15, -2.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.326884 1 Sb dxz 35 -1.127520 1 Sb dxy - 38 0.480049 1 Sb dyz 30 -0.424911 1 Sb dxz - 29 0.361068 1 Sb dxy 32 -0.153727 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 3.273016D-01 - MO Center= -1.7D-14, 2.0D-15, 1.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.371768 1 Sb dxy 36 1.174463 1 Sb dxz - 29 -0.439284 1 Sb dxy 30 -0.376101 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 3.273016D-01 - MO Center= 1.1D-15, -1.3D-15, -8.8D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.041727 1 Sb dxx 37 -0.559919 1 Sb dyy - 39 -0.481808 1 Sb dzz 28 -0.333594 1 Sb dxx - 31 0.179304 1 Sb dyy 33 0.154290 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 3.273016D-01 - MO Center= -3.5D-17, -3.6D-16, 6.2D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.924826 1 Sb dzz 37 0.879683 1 Sb dyy - 33 0.296159 1 Sb dzz 31 -0.281702 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 8.970951D-01 - MO Center= 7.4D-17, -7.3D-16, -1.3D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.706819 1 Sb s 34 -2.608194 1 Sb dxx - 37 -2.608194 1 Sb dyy 39 -2.608194 1 Sb dzz - 28 -1.140041 1 Sb dxx 31 -1.140041 1 Sb dyy - 33 -1.140041 1 Sb dzz 5 0.928029 1 Sb s - 4 -0.685070 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.087672D+01 - MO Center= -4.7D-17, -1.2D-17, 1.2D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.227499 1 Sb dxz 26 1.040934 1 Sb dyz - 27 0.337932 1 Sb dzz 25 -0.251577 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-6.118605D+00 - MO Center= 1.1D-16, -9.5D-17, 2.6D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.169955 1 Sb s 3 0.700118 1 Sb s - 2 -0.259379 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.498537D+00 - MO Center= 5.8D-17, 9.2D-19, -2.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.121162 1 Sb pz 12 -0.660928 1 Sb pz - 13 -0.337431 1 Sb px 10 0.198917 1 Sb px - 9 -0.193203 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.498537D+00 - MO Center= -1.2D-16, 5.8D-16, 2.6D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.054608 1 Sb px 10 -0.621695 1 Sb px - 14 -0.391774 1 Sb py 15 0.325052 1 Sb pz - 11 0.230952 1 Sb py 12 -0.191619 1 Sb pz - 7 -0.181734 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.498537D+00 - MO Center= 1.0D-16, -9.4D-17, 1.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.103349 1 Sb py 11 -0.650427 1 Sb py - 13 0.381164 1 Sb px 10 -0.224697 1 Sb px - 8 -0.190133 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.734963D+00 - MO Center= -1.9D-16, 3.9D-16, -2.3D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.823712 1 Sb dxy 23 -0.667022 1 Sb dxy - 32 0.301086 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.734963D+00 - MO Center= -1.9D-16, 2.5D-17, -1.1D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.831818 1 Sb dxz 24 -0.669987 1 Sb dxz - 32 -0.243696 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.734963D+00 - MO Center= -1.8D-17, 7.7D-17, -7.1D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.047240 1 Sb dzz 28 -0.641706 1 Sb dxx - 31 -0.405534 1 Sb dyy 27 -0.383028 1 Sb dzz - 32 -0.250616 1 Sb dyz 22 0.234704 1 Sb dxx - - Vector 22 Occ=1.000000D+00 E=-1.734963D+00 - MO Center= -9.1D-17, 8.1D-16, 1.6D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.762977 1 Sb dyz 26 -0.644809 1 Sb dyz - 29 -0.292537 1 Sb dxy 30 0.230218 1 Sb dxz - 31 -0.229505 1 Sb dyy 33 0.172423 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.734963D+00 - MO Center= -1.1D-16, 4.2D-16, 9.8D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.960260 1 Sb dyy 28 -0.850659 1 Sb dxx - 25 -0.351215 1 Sb dyy 22 0.311128 1 Sb dxx - 32 0.311529 1 Sb dyz - - Vector 24 Occ=1.000000D+00 E=-5.170484D-01 - MO Center= 3.8D-15, 9.0D-16, 2.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.636656 1 Sb s 4 0.487193 1 Sb s - 6 0.480424 1 Sb s 3 0.228705 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.065566D-02 - MO Center= -7.4D-16, 7.4D-16, -5.5D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.576890 1 Sb pz 21 -0.529241 1 Sb pz - 15 -0.330406 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-1.065566D-02 - MO Center= -3.1D-15, -2.3D-15, 2.8D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.573291 1 Sb px 19 -0.525939 1 Sb px - 13 -0.328344 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-1.065566D-02 - MO Center= -1.2D-16, -3.9D-15, 1.2D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.586905 1 Sb py 20 -0.538429 1 Sb py - 14 -0.336141 1 Sb py 11 0.152545 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 2.075086D-01 - MO Center= -1.4D-13, -2.8D-14, -4.8D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.317890 1 Sb s 5 -1.874973 1 Sb s - 34 -1.381803 1 Sb dxx 37 -1.381803 1 Sb dyy - 39 -1.381803 1 Sb dzz 28 -0.541045 1 Sb dxx - 31 -0.541045 1 Sb dyy 33 -0.541045 1 Sb dzz - 4 -0.433532 1 Sb s 3 -0.345898 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.695242D-01 - MO Center= 8.9D-15, 3.7D-14, 6.0D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.152549 1 Sb pz 21 1.059730 1 Sb pz - 17 0.715563 1 Sb py 20 0.657936 1 Sb py - 15 -0.416142 1 Sb pz 14 -0.258363 1 Sb py - 12 0.180714 1 Sb pz 16 0.163089 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.695242D-01 - MO Center= 1.8D-15, 1.1D-14, -7.1D-15, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.144148 1 Sb py 20 1.052005 1 Sb py - 18 -0.731636 1 Sb pz 21 -0.672714 1 Sb pz - 14 -0.413108 1 Sb py 15 0.264166 1 Sb pz - 11 0.179396 1 Sb py 16 0.150444 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.695242D-01 - MO Center= 1.3D-13, -2.1D-14, -5.7D-15, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.348246 1 Sb px 19 1.239666 1 Sb px - 13 -0.486800 1 Sb px 17 -0.214228 1 Sb py - 10 0.211398 1 Sb px 20 -0.196975 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 4.214200D-01 - MO Center= -3.0D-17, 1.8D-15, -6.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.769347 1 Sb dyz 32 -0.541709 1 Sb dyz - 36 0.284938 1 Sb dxz 35 -0.226898 1 Sb dxy - 26 0.179963 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 4.214200D-01 - MO Center= -6.2D-16, 4.4D-16, -9.5D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.777246 1 Sb dxy 29 -0.544127 1 Sb dxy - 38 0.259106 1 Sb dyz 36 -0.193708 1 Sb dxz - 23 0.180766 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 4.214200D-01 - MO Center= 1.6D-16, -2.5D-16, -2.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.773288 1 Sb dxz 30 -0.542915 1 Sb dxz - 38 -0.256001 1 Sb dyz 35 0.230599 1 Sb dxy - 24 0.180363 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 4.214200D-01 - MO Center= 1.4D-16, 1.6D-16, 1.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.034248 1 Sb dzz 37 -0.633587 1 Sb dyy - 34 -0.400661 1 Sb dxx 33 -0.316649 1 Sb dzz - 31 0.193981 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 4.214200D-01 - MO Center= -1.6D-15, 3.8D-16, -1.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.962925 1 Sb dxx 37 -0.828445 1 Sb dyy - 28 -0.294812 1 Sb dxx 31 0.253639 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 9.278135D-01 - MO Center= 1.8D-15, 4.3D-16, 6.6D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.577506 1 Sb s 34 -2.578391 1 Sb dxx - 37 -2.578391 1 Sb dyy 39 -2.578391 1 Sb dzz - 28 -1.135998 1 Sb dxx 31 -1.135998 1 Sb dyy - 33 -1.135998 1 Sb dzz 5 0.975206 1 Sb s - 4 -0.695031 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 8 8 9 10 - overlap 1.000 1.000 0.765 0.794 0.953 1.000 0.648 0.726 0.723 0.899 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 14 12 13 15 16 17 18 19 20 - overlap 0.877 0.798 0.707 0.754 1.000 0.851 0.827 0.930 0.943 0.932 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 21 23 24 25 27 26 28 30 31 - overlap 0.957 0.834 0.835 1.000 0.852 0.932 0.888 1.000 0.931 0.926 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 29 32 33 34 36 35 37 38 39 - overlap 0.893 0.891 0.655 0.737 0.939 0.939 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7511 (Exact = 3.7500) - - - Task times cpu: 22.2s wall: 22.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 TPSS Correlation (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1010.3 - Time prior to 1st pass: 1010.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.3675900479 -6.32D+03 1.19D-02 1.79D-02 1013.7 - 3.65D-03 6.42D-03 - d= 0,ls=0.0,diis 2 -6315.3856444725 -1.81D-02 3.24D-03 2.07D-03 1017.0 - 1.23D-03 5.72D-04 - d= 0,ls=0.0,diis 3 -6315.3870575112 -1.41D-03 1.61D-03 1.53D-04 1020.5 - 6.71D-04 4.62D-05 - d= 0,ls=0.0,diis 4 -6315.3872532964 -1.96D-04 2.04D-04 1.76D-06 1023.9 - 2.36D-04 3.41D-06 - d= 0,ls=0.0,diis 5 -6315.3872579614 -4.66D-06 2.34D-05 4.85D-08 1027.3 - 5.65D-05 1.18D-07 - d= 0,ls=0.0,diis 6 -6315.3872580836 -1.22D-07 1.24D-06 4.15D-10 1030.7 - 1.95D-06 8.12D-11 - - - Total DFT energy = -6315.387258083631 - One electron energy = -8693.335664118254 - Coulomb energy = 2544.305813421609 - Exchange-Corr. energy = -166.357407386986 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000053974 - - Total iterative time = 20.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.088026D+01 - MO Center= -7.4D-19, -7.0D-17, -9.7D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.956403 1 Sb dyy 27 -0.712381 1 Sb dzz - 22 -0.244022 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-6.134018D+00 - MO Center= -2.0D-16, 3.1D-16, 3.6D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.184183 1 Sb s 3 0.701431 1 Sb s - 2 -0.259701 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.516886D+00 - MO Center= -1.8D-16, 7.4D-16, 5.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.017104 1 Sb pz 12 -0.599475 1 Sb pz - 14 -0.579062 1 Sb py 11 0.341296 1 Sb py - 9 -0.175220 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.516886D+00 - MO Center= 1.8D-16, -1.6D-16, -3.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.005988 1 Sb py 11 -0.592923 1 Sb py - 15 0.579277 1 Sb pz 12 -0.341422 1 Sb pz - 8 -0.173305 1 Sb py 13 -0.155175 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.516886D+00 - MO Center= 9.9D-17, 5.2D-17, -2.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.160058 1 Sb px 10 -0.683731 1 Sb px - 7 -0.199847 1 Sb px 14 0.155975 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.748964D+00 - MO Center= -1.3D-16, -3.5D-16, -4.0D-19, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.818800 1 Sb dxy 23 -0.665529 1 Sb dxy - 32 -0.273674 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.748964D+00 - MO Center= 1.7D-16, -4.7D-16, -7.8D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.732507 1 Sb dyz 26 -0.633953 1 Sb dyz - 30 -0.546446 1 Sb dxz 29 0.284139 1 Sb dxy - 24 0.199954 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.748964D+00 - MO Center= 3.9D-16, 1.2D-16, 5.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.755690 1 Sb dxz 24 -0.642436 1 Sb dxz - 32 0.549039 1 Sb dyz 26 -0.200903 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.748964D+00 - MO Center= -1.6D-16, -3.1D-16, -1.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.054900 1 Sb dyy 33 -0.629008 1 Sb dzz - 28 -0.425892 1 Sb dxx 25 -0.386006 1 Sb dyy - 27 0.230165 1 Sb dzz 22 0.155841 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.748964D+00 - MO Center= 4.4D-17, 5.5D-17, -3.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.973637 1 Sb dxx 33 -0.854647 1 Sb dzz - 22 -0.356270 1 Sb dxx 27 0.312730 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-7.277657D-01 - MO Center= -2.5D-15, 1.5D-15, 2.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.669486 1 Sb s 4 0.424535 1 Sb s - 6 0.419870 1 Sb s 3 0.225188 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.614519D-01 - MO Center= -9.2D-16, -4.2D-15, 3.1D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.888409 1 Sb py 14 -0.439164 1 Sb py - 18 0.224130 1 Sb pz 20 -0.208861 1 Sb py - 11 0.196983 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-3.614519D-01 - MO Center= -1.9D-15, -1.3D-15, -5.3D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.885097 1 Sb pz 15 -0.437527 1 Sb pz - 17 -0.211301 1 Sb py 21 -0.208083 1 Sb pz - 12 0.196249 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-3.614519D-01 - MO Center= 5.2D-15, -3.4D-15, -1.9D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.906464 1 Sb px 13 -0.448089 1 Sb px - 19 -0.213106 1 Sb px 10 0.200986 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.826001D-01 - MO Center= -1.2D-13, 1.1D-13, 3.1D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.178909 1 Sb s 5 -1.898444 1 Sb s - 34 -1.316578 1 Sb dxx 37 -1.316578 1 Sb dyy - 39 -1.316578 1 Sb dzz 28 -0.509574 1 Sb dxx - 31 -0.509574 1 Sb dyy 33 -0.509574 1 Sb dzz - 4 -0.407822 1 Sb s 3 -0.344773 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.169626D-01 - MO Center= 1.1D-13, -2.7D-14, -3.1D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.226631 1 Sb pz 18 1.063781 1 Sb pz - 19 -0.502320 1 Sb px 16 -0.435631 1 Sb px - 15 -0.354895 1 Sb pz 20 0.273315 1 Sb py - 17 0.237029 1 Sb py 12 0.152503 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.169626D-01 - MO Center= -2.7D-14, -2.7D-14, -2.6D-15, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.989585 1 Sb py 19 0.910576 1 Sb px - 17 0.858206 1 Sb py 16 0.789686 1 Sb px - 14 -0.286311 1 Sb py 13 -0.263452 1 Sb px - 21 0.152394 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 2.169626D-01 - MO Center= 8.6D-15, -9.3D-15, 9.0D-15, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -0.881857 1 Sb py 19 0.866128 1 Sb px - 17 -0.764780 1 Sb py 16 0.751139 1 Sb px - 21 0.551182 1 Sb pz 18 0.478006 1 Sb pz - 14 0.255143 1 Sb py 13 -0.250592 1 Sb px - 15 -0.159471 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.285566D-01 - MO Center= 5.9D-15, -4.6D-15, 1.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.779336 1 Sb dxy 29 -0.570151 1 Sb dxy - 36 -0.274995 1 Sb dxz 23 0.190349 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 3.285566D-01 - MO Center= 2.0D-14, 1.4D-15, -3.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.777889 1 Sb dxz 30 -0.569687 1 Sb dxz - 35 0.259868 1 Sb dxy 24 0.190194 1 Sb dxz - 38 0.184272 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 3.285566D-01 - MO Center= 4.8D-15, -3.7D-14, -1.7D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.791007 1 Sb dyz 32 -0.573891 1 Sb dyz - 26 0.191598 1 Sb dyz 35 -0.169701 1 Sb dxy - 36 -0.160827 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 3.285566D-01 - MO Center= -1.6D-15, 3.9D-15, 9.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.984071 1 Sb dzz 37 -0.790855 1 Sb dyy - 33 -0.315325 1 Sb dzz 31 0.253413 1 Sb dyy - 34 -0.193216 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 3.285566D-01 - MO Center= 4.1D-16, -2.6D-16, 1.8D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.024757 1 Sb dxx 37 -0.679708 1 Sb dyy - 39 -0.345049 1 Sb dzz 28 -0.328362 1 Sb dxx - 31 0.217798 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 8.996831D-01 - MO Center= 5.6D-16, -1.4D-16, -1.9D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.703266 1 Sb s 34 -2.606295 1 Sb dxx - 37 -2.606295 1 Sb dyy 39 -2.606295 1 Sb dzz - 28 -1.135107 1 Sb dxx 31 -1.135107 1 Sb dyy - 33 -1.135107 1 Sb dzz 5 0.924092 1 Sb s - 4 -0.676553 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.087681D+01 - MO Center= 3.8D-17, 3.4D-16, -5.4D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 -0.836062 1 Sb dzz 25 0.805598 1 Sb dyy - 24 -0.448978 1 Sb dxz 23 0.252547 1 Sb dxy - - Vector 15 Occ=1.000000D+00 E=-6.117912D+00 - MO Center= 1.7D-16, 4.1D-16, 8.5D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.169935 1 Sb s 3 0.700167 1 Sb s - 2 -0.259395 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.498078D+00 - MO Center= -1.5D-16, -1.0D-16, 4.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.075776 1 Sb py 11 -0.634157 1 Sb py - 15 -0.360022 1 Sb pz 13 0.291192 1 Sb px - 12 0.212229 1 Sb pz 8 -0.185376 1 Sb py - 10 -0.171654 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-4.498078D+00 - MO Center= 4.5D-16, -3.2D-16, -3.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.028034 1 Sb pz 12 -0.606013 1 Sb pz - 13 0.523344 1 Sb px 10 -0.308505 1 Sb px - 14 0.202385 1 Sb py 9 -0.177149 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.498078D+00 - MO Center= 1.9D-16, 6.0D-18, -4.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.006489 1 Sb px 10 -0.593313 1 Sb px - 15 -0.430387 1 Sb pz 14 -0.416472 1 Sb py - 12 0.253708 1 Sb pz 11 0.245505 1 Sb py - 7 -0.173437 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.734428D+00 - MO Center= 3.3D-16, -1.3D-16, 1.6D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.838975 1 Sb dxy 23 -0.672593 1 Sb dxy - 30 -0.192232 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.734428D+00 - MO Center= -9.5D-16, -8.1D-17, 3.8D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.815899 1 Sb dxz 24 -0.664153 1 Sb dxz - 32 0.228421 1 Sb dyz 29 0.187462 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.734428D+00 - MO Center= -1.7D-16, -3.1D-16, -4.1D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.020555 1 Sb dyy 32 -0.532172 1 Sb dyz - 28 -0.514597 1 Sb dxx 33 -0.505959 1 Sb dzz - 25 -0.373261 1 Sb dyy 26 0.194638 1 Sb dyz - 22 0.188210 1 Sb dxx 27 0.185051 1 Sb dzz - - Vector 22 Occ=1.000000D+00 E=-1.734428D+00 - MO Center= -1.2D-17, 3.9D-16, 8.1D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.754337 1 Sb dyz 26 -0.641637 1 Sb dyz - 31 0.295740 1 Sb dyy 30 -0.269190 1 Sb dxz - 33 -0.184304 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.734428D+00 - MO Center= -4.0D-16, 3.8D-18, -8.0D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.928364 1 Sb dxx 33 -0.918510 1 Sb dzz - 22 -0.339543 1 Sb dxx 27 0.335939 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-5.140945D-01 - MO Center= 5.3D-16, 7.1D-15, 1.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.606631 1 Sb s 6 0.518323 1 Sb s - 4 0.492843 1 Sb s 3 0.225085 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.685237D-02 - MO Center= -5.9D-15, -1.2D-14, -2.1D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.496481 1 Sb px 16 0.488098 1 Sb px - 13 -0.284971 1 Sb px 21 -0.247966 1 Sb pz - 18 0.243779 1 Sb pz 20 -0.153766 1 Sb py - 17 0.151169 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-1.685237D-02 - MO Center= 2.9D-14, -1.8D-14, 2.6D-14, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -0.419034 1 Sb py 17 0.411958 1 Sb py - 21 0.389656 1 Sb pz 18 -0.383077 1 Sb pz - 14 -0.240518 1 Sb py 15 0.223655 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-1.685237D-02 - MO Center= 2.0D-15, 1.7D-15, 1.0D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -0.363856 1 Sb py 17 0.357712 1 Sb py - 21 -0.343956 1 Sb pz 18 0.338148 1 Sb pz - 19 0.284478 1 Sb px 16 -0.279674 1 Sb px - 14 -0.208847 1 Sb py 15 -0.197424 1 Sb pz - 13 0.163285 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.964275D-01 - MO Center= 4.5D-14, -3.8D-14, -2.4D-15, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.294196 1 Sb s 5 -1.890251 1 Sb s - 34 -1.373130 1 Sb dxx 37 -1.373130 1 Sb dyy - 39 -1.373130 1 Sb dzz 28 -0.531449 1 Sb dxx - 31 -0.531449 1 Sb dyy 33 -0.531449 1 Sb dzz - 4 -0.426000 1 Sb s 3 -0.347714 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.670480D-01 - MO Center= 7.2D-16, 3.1D-14, -5.0D-15, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.361405 1 Sb py 20 1.227408 1 Sb py - 14 -0.494151 1 Sb py 11 0.214708 1 Sb py - 18 -0.212681 1 Sb pz 21 -0.191748 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.670480D-01 - MO Center= 5.8D-16, -7.2D-16, -4.0D-16, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.349393 1 Sb pz 21 1.216578 1 Sb pz - 15 -0.489791 1 Sb pz 12 0.212813 1 Sb pz - 16 0.204167 1 Sb px 17 0.200988 1 Sb py - 19 0.184072 1 Sb px 20 0.181205 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.670480D-01 - MO Center= -4.1D-14, 5.3D-15, 4.6D-15, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.362708 1 Sb px 19 1.228582 1 Sb px - 13 -0.494624 1 Sb px 10 0.214913 1 Sb px - 18 -0.191956 1 Sb pz 21 -0.173063 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 4.126744D-01 - MO Center= 1.4D-15, -5.7D-16, -7.2D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.616219 1 Sb dxz 35 0.788717 1 Sb dxy - 30 -0.493838 1 Sb dxz 29 -0.240994 1 Sb dxy - 38 -0.170391 1 Sb dyz 24 0.164029 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 4.126744D-01 - MO Center= -6.6D-15, -5.4D-15, 2.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.303356 1 Sb dxy 38 -1.006825 1 Sb dyz - 36 -0.742184 1 Sb dxz 29 -0.398243 1 Sb dxy - 32 0.307637 1 Sb dyz 30 0.226776 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 4.126744D-01 - MO Center= -2.2D-14, 3.0D-14, -2.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.490148 1 Sb dyz 35 0.970804 1 Sb dxy - 32 -0.455317 1 Sb dyz 36 -0.316653 1 Sb dxz - 29 -0.296631 1 Sb dxy 26 0.151234 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 4.126744D-01 - MO Center= 1.2D-15, -1.4D-15, -7.5D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.042550 1 Sb dxx 39 -0.546490 1 Sb dzz - 37 -0.496059 1 Sb dyy 28 -0.318553 1 Sb dxx - 33 0.166981 1 Sb dzz 31 0.151572 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 4.126744D-01 - MO Center= 1.5D-17, -3.6D-15, -1.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.917433 1 Sb dyy 39 -0.888316 1 Sb dzz - 31 -0.280323 1 Sb dyy 33 0.271426 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 9.187656D-01 - MO Center= -2.4D-15, 3.3D-15, 3.7D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.597745 1 Sb s 34 -2.584854 1 Sb dxx - 37 -2.584854 1 Sb dyy 39 -2.584854 1 Sb dzz - 28 -1.145965 1 Sb dxx 31 -1.145965 1 Sb dyy - 33 -1.145965 1 Sb dzz 5 0.980137 1 Sb s - 4 -0.709202 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 9 7 8 10 - overlap 1.000 1.000 0.746 0.867 0.869 1.000 0.888 0.714 0.673 0.967 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 13 11 12 14 15 16 16 18 19 22 - overlap 0.882 0.895 0.823 0.917 1.000 0.712 0.604 0.791 0.978 0.946 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 21 23 24 27 26 25 28 30 29 - overlap 0.977 0.963 0.994 1.000 0.686 0.803 0.837 1.000 0.829 0.708 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 29 33 32 34 36 35 37 38 39 - overlap 0.650 0.729 0.934 0.783 0.977 0.977 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7514 (Exact = 3.7500) - - - Task times cpu: 22.4s wall: 22.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M05 Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1032.7 - Time prior to 1st pass: 1032.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.8633297801 -6.32D+03 1.22D-02 2.02D-02 1036.1 - 1.18D-02 1.17D-02 - d= 0,ls=0.0,diis 2 -6315.8839520160 -2.06D-02 3.72D-03 2.23D-03 1039.5 - 1.55D-03 8.86D-04 - d= 0,ls=0.0,diis 3 -6315.8857186453 -1.77D-03 1.76D-03 1.81D-04 1042.9 - 1.19D-03 6.25D-05 - d= 0,ls=0.0,diis 4 -6315.8859799913 -2.61D-04 3.52D-04 3.97D-06 1046.3 - 9.42D-04 1.47D-05 - d= 0,ls=0.0,diis 5 -6315.8860025303 -2.25D-05 4.94D-05 1.17D-07 1049.7 - 3.11D-04 9.97D-07 - Resetting Diis - d= 0,ls=0.0,diis 6 -6315.8860038257 -1.30D-06 2.81D-06 6.36D-10 1053.1 - 1.07D-05 1.62D-09 - d= 0,ls=0.0,diis 7 -6315.8860038271 -1.38D-09 2.41D-07 1.34D-11 1056.5 - 1.54D-07 8.24D-12 - - - Total DFT energy = -6315.886003827113 - One electron energy = -8693.298120889944 - Coulomb energy = 2544.275177077350 - Exchange-Corr. energy = -166.863060014520 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000049673 - - Total iterative time = 23.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.090470D+01 - MO Center= -1.4D-15, 2.4D-16, 2.9D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.969727 1 Sb dxx 25 -0.667877 1 Sb dyy - 27 -0.301850 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-6.147280D+00 - MO Center= -2.1D-16, -1.0D-16, 3.8D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.181949 1 Sb s 3 0.700684 1 Sb s - 2 -0.259713 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.528481D+00 - MO Center= -2.5D-16, 4.1D-16, -6.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.851032 1 Sb pz 14 -0.755663 1 Sb py - 12 -0.501222 1 Sb pz 11 0.445054 1 Sb py - 13 0.280324 1 Sb px 10 -0.165099 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-4.528481D+00 - MO Center= -2.0D-16, 5.1D-16, 1.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.098467 1 Sb px 10 -0.646951 1 Sb px - 14 0.408940 1 Sb py 11 -0.240849 1 Sb py - 7 -0.189047 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.528481D+00 - MO Center= 1.9D-18, 7.6D-16, 4.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.805982 1 Sb pz 14 0.797248 1 Sb py - 12 -0.474690 1 Sb pz 11 -0.469546 1 Sb py - 13 -0.297745 1 Sb px 10 0.175360 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.753059D+00 - MO Center= 9.7D-16, -4.3D-16, -2.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.267625 1 Sb dxy 30 1.272791 1 Sb dxz - 23 -0.463364 1 Sb dxy 24 -0.465253 1 Sb dxz - 32 -0.362172 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.753059D+00 - MO Center= -4.6D-16, -8.6D-17, 5.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.270416 1 Sb dxy 30 -1.158520 1 Sb dxz - 32 0.557676 1 Sb dyz 23 -0.464385 1 Sb dxy - 24 0.423483 1 Sb dxz 31 -0.205170 1 Sb dyy - 26 -0.203852 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.753059D+00 - MO Center= -6.0D-17, -1.1D-16, 2.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.715615 1 Sb dyz 30 0.650303 1 Sb dxz - 26 -0.627121 1 Sb dyz 24 -0.237710 1 Sb dxz - 29 -0.164994 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.753059D+00 - MO Center= 3.6D-17, 1.6D-16, -2.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.908981 1 Sb dyy 33 -0.898313 1 Sb dzz - 25 -0.332267 1 Sb dyy 29 0.332947 1 Sb dxy - 27 0.328367 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.753059D+00 - MO Center= 3.9D-17, -4.2D-16, -1.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.057513 1 Sb dxx 33 -0.556385 1 Sb dzz - 31 -0.501129 1 Sb dyy 22 -0.386561 1 Sb dxx - 27 0.203379 1 Sb dzz 29 -0.187085 1 Sb dxy - 25 0.183181 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-7.175085D-01 - MO Center= -3.1D-15, -3.4D-15, 1.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.677188 1 Sb s 4 0.409797 1 Sb s - 6 0.396824 1 Sb s 3 0.223641 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.507246D-01 - MO Center= -4.3D-15, -5.2D-16, 2.2D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.910370 1 Sb pz 15 -0.447377 1 Sb pz - 21 -0.203624 1 Sb pz 12 0.200331 1 Sb pz - 17 -0.165053 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-3.507246D-01 - MO Center= 1.1D-14, -7.5D-15, -1.1D-14, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.905331 1 Sb py 14 -0.444901 1 Sb py - 20 -0.202497 1 Sb py 11 0.199223 1 Sb py - 18 0.171331 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-3.507246D-01 - MO Center= -5.6D-16, 8.0D-15, 3.6D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.919274 1 Sb px 13 -0.451753 1 Sb px - 19 -0.205615 1 Sb px 10 0.202291 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 2.004672D-01 - MO Center= -1.9D-13, 2.9D-13, 1.1D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.271909 1 Sb s 5 -1.874317 1 Sb s - 34 -1.359772 1 Sb dxx 37 -1.359772 1 Sb dyy - 39 -1.359772 1 Sb dzz 28 -0.537348 1 Sb dxx - 31 -0.537348 1 Sb dyy 33 -0.537348 1 Sb dzz - 4 -0.435341 1 Sb s 3 -0.345214 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.280132D-01 - MO Center= 6.6D-15, -2.7D-13, 2.7D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.341652 1 Sb py 17 1.156397 1 Sb py - 14 -0.383769 1 Sb py 21 -0.186676 1 Sb pz - 11 0.164616 1 Sb py 18 -0.160900 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.280132D-01 - MO Center= 4.1D-14, -1.8D-14, -1.8D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.303589 1 Sb pz 18 1.123590 1 Sb pz - 15 -0.372882 1 Sb pz 19 -0.324126 1 Sb px - 16 -0.279370 1 Sb px 20 0.175993 1 Sb py - 12 0.159946 1 Sb pz 17 0.151692 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.280132D-01 - MO Center= 1.4D-13, 9.2D-15, 3.7D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.315226 1 Sb px 16 1.133620 1 Sb px - 13 -0.376211 1 Sb px 21 0.318092 1 Sb pz - 18 0.274170 1 Sb pz 10 0.161374 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.454204D-01 - MO Center= 7.0D-15, 3.2D-15, -4.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.600522 1 Sb dxz 38 0.823027 1 Sb dyz - 30 -0.509023 1 Sb dxz 32 -0.261752 1 Sb dyz - 24 0.169667 1 Sb dxz 35 0.153519 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 3.454204D-01 - MO Center= -4.1D-15, -2.0D-15, -1.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.582406 1 Sb dxy 38 0.703485 1 Sb dyz - 36 -0.513530 1 Sb dxz 29 -0.503261 1 Sb dxy - 32 -0.223733 1 Sb dyz 23 0.167747 1 Sb dxy - 30 0.163321 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 3.454204D-01 - MO Center= -1.1D-14, -1.3D-14, 1.5D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.445802 1 Sb dyz 35 -0.857340 1 Sb dxy - 36 -0.661232 1 Sb dxz 32 -0.459816 1 Sb dyz - 29 0.272664 1 Sb dxy 30 0.210295 1 Sb dxz - 26 0.153266 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.454204D-01 - MO Center= 3.3D-16, 1.9D-15, -3.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.963910 1 Sb dyy 39 -0.826644 1 Sb dzz - 31 -0.306557 1 Sb dyy 33 0.262902 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 3.454204D-01 - MO Center= 3.4D-15, 1.6D-15, 4.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.033777 1 Sb dxx 39 -0.635766 1 Sb dzz - 37 -0.398011 1 Sb dyy 28 -0.328777 1 Sb dxx - 33 0.202196 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 9.298981D-01 - MO Center= -7.8D-17, -1.5D-15, 3.5D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.618795 1 Sb s 34 -2.581887 1 Sb dxx - 37 -2.581887 1 Sb dyy 39 -2.581887 1 Sb dzz - 28 -1.116371 1 Sb dxx 31 -1.116371 1 Sb dyy - 33 -1.116371 1 Sb dzz 5 0.946065 1 Sb s - 4 -0.650343 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.090111D+01 - MO Center= 3.8D-16, 4.9D-19, 2.1D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.962061 1 Sb dxx 27 -0.661037 1 Sb dzz - 25 -0.301025 1 Sb dyy 26 0.218245 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-6.130962D+00 - MO Center= -5.6D-16, -2.2D-16, 4.5D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.164607 1 Sb s 3 0.698832 1 Sb s - 2 -0.259178 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.511206D+00 - MO Center= -7.3D-16, -8.7D-17, -1.4D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.116035 1 Sb pz 12 -0.657490 1 Sb pz - 13 -0.280887 1 Sb px 14 0.218598 1 Sb py - 9 -0.192150 1 Sb pz 10 0.165479 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-4.511206D+00 - MO Center= -2.2D-16, 8.6D-16, 3.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.991465 1 Sb py 11 -0.584102 1 Sb py - 13 -0.530813 1 Sb px 15 -0.327795 1 Sb pz - 10 0.312718 1 Sb px 12 0.193114 1 Sb pz - 8 -0.170702 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.511206D+00 - MO Center= -4.4D-16, 2.7D-16, 4.6D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.005761 1 Sb px 10 -0.592524 1 Sb px - 14 0.584318 1 Sb py 11 -0.344239 1 Sb py - 7 -0.173164 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.744154D+00 - MO Center= 1.1D-15, -3.3D-16, 4.6D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.742061 1 Sb dxy 23 -0.636505 1 Sb dxy - 30 -0.593418 1 Sb dxz 24 0.216820 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.744154D+00 - MO Center= 1.8D-16, 6.8D-17, -1.4D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.699360 1 Sb dxz 24 -0.620903 1 Sb dxz - 29 0.573786 1 Sb dxy 32 0.441316 1 Sb dyz - 23 -0.209647 1 Sb dxy 26 -0.161246 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.744154D+00 - MO Center= -3.6D-17, 1.5D-16, -1.8D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.795955 1 Sb dyz 26 -0.656197 1 Sb dyz - 30 -0.423624 1 Sb dxz 24 0.154781 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.744154D+00 - MO Center= 7.1D-17, 6.1D-16, 7.1D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.956079 1 Sb dzz 31 0.881662 1 Sb dyy - 27 0.349327 1 Sb dzz 25 -0.322137 1 Sb dyy - 29 0.162587 1 Sb dxy - - Vector 23 Occ=1.000000D+00 E=-1.744154D+00 - MO Center= 6.7D-16, 3.3D-16, -1.9D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.063164 1 Sb dxx 31 -0.590668 1 Sb dyy - 33 -0.472495 1 Sb dzz 22 -0.388453 1 Sb dxx - 25 0.215815 1 Sb dyy 27 0.172638 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-5.300696D-01 - MO Center= -5.9D-15, 5.6D-17, 5.4D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.551068 1 Sb s 4 0.539954 1 Sb s - 6 0.335408 1 Sb s 3 0.224398 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-3.024244D-02 - MO Center= -6.6D-15, -4.5D-16, 2.5D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.540139 1 Sb py 18 0.377182 1 Sb pz - 20 -0.375974 1 Sb py 14 -0.295179 1 Sb py - 21 -0.262545 1 Sb pz 15 -0.206125 1 Sb pz - 16 0.158641 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-3.024244D-02 - MO Center= -1.1D-14, -7.7D-15, 2.3D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.465701 1 Sb pz 17 -0.406665 1 Sb py - 21 -0.324160 1 Sb pz 20 0.283067 1 Sb py - 16 0.277363 1 Sb px 15 -0.254499 1 Sb pz - 14 0.222237 1 Sb py 19 -0.193064 1 Sb px - 13 -0.151575 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-3.024244D-02 - MO Center= 2.2D-14, 4.4D-16, 1.2D-16, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.597567 1 Sb px 19 -0.415948 1 Sb px - 13 -0.326562 1 Sb px 18 -0.316291 1 Sb pz - 21 0.220160 1 Sb pz 15 0.172849 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 2.561843D-01 - MO Center= -2.8D-14, -8.6D-14, -2.7D-15, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.852797 1 Sb s 5 -1.983023 1 Sb s - 34 -1.171701 1 Sb dxx 37 -1.171701 1 Sb dyy - 39 -1.171701 1 Sb dzz 28 -0.419972 1 Sb dxx - 31 -0.419972 1 Sb dyy 33 -0.419972 1 Sb dzz - 3 -0.346321 1 Sb s 4 -0.330377 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 3.020153D-01 - MO Center= -8.6D-15, 5.4D-14, 8.9D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.992196 1 Sb py 20 0.961246 1 Sb py - 16 -0.848504 1 Sb px 19 -0.822036 1 Sb px - 14 -0.352234 1 Sb py 13 0.301223 1 Sb px - 18 0.244669 1 Sb pz 21 0.237037 1 Sb pz - 11 0.152535 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 3.020153D-01 - MO Center= 5.5D-14, 5.2D-14, -2.7D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.899259 1 Sb px 17 0.876009 1 Sb py - 19 0.871208 1 Sb px 20 0.848683 1 Sb py - 18 -0.433840 1 Sb pz 21 -0.420307 1 Sb pz - 13 -0.319241 1 Sb px 14 -0.310987 1 Sb py - 15 0.154015 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 3.020153D-01 - MO Center= 8.3D-15, 5.2D-16, 1.5D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.231339 1 Sb pz 21 1.192929 1 Sb pz - 16 0.485437 1 Sb px 19 0.470295 1 Sb px - 15 -0.437131 1 Sb pz 12 0.189300 1 Sb pz - 13 -0.172332 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.677689D-01 - MO Center= -3.6D-14, -1.1D-14, -3.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.961541 1 Sb dxx 37 -0.830627 1 Sb dyy - 28 -0.293164 1 Sb dxx 31 0.253249 1 Sb dyy - - Vector 33 Occ=0.000000D+00 E= 3.677689D-01 - MO Center= 4.6D-15, -4.3D-15, 2.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.034709 1 Sb dzz 37 -0.630729 1 Sb dyy - 34 -0.403980 1 Sb dxx 33 -0.315472 1 Sb dzz - 31 0.192303 1 Sb dyy - - Vector 34 Occ=0.000000D+00 E= 3.677689D-01 - MO Center= 5.4D-15, -1.5D-16, -3.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.791371 1 Sb dxz 30 -0.546170 1 Sb dxz - 24 0.181213 1 Sb dxz 35 -0.172149 1 Sb dxy - 38 -0.156959 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.677689D-01 - MO Center= -2.3D-16, -5.0D-15, -3.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.798908 1 Sb dyz 32 -0.548468 1 Sb dyz - 26 0.181975 1 Sb dyz 36 0.151306 1 Sb dxz - - Vector 36 Occ=0.000000D+00 E= 3.677689D-01 - MO Center= 5.1D-15, 3.6D-15, 5.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.797034 1 Sb dxy 29 -0.547897 1 Sb dxy - 23 0.181786 1 Sb dxy 36 0.177138 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 8.939915D-01 - MO Center= -9.6D-16, 3.4D-15, 2.8D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.004483 1 Sb s 34 -2.688642 1 Sb dxx - 37 -2.688642 1 Sb dyy 39 -2.688642 1 Sb dzz - 28 -1.215632 1 Sb dxx 31 -1.215632 1 Sb dyy - 33 -1.215632 1 Sb dzz 5 0.888537 1 Sb s - 4 -0.780556 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 8 9 11 - overlap 1.000 1.000 0.962 0.708 0.744 1.000 0.919 0.902 0.971 0.928 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 13 14 15 17 18 16 20 19 - overlap 0.904 0.907 0.793 0.904 1.000 0.857 0.979 0.843 0.806 0.867 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 26 25 27 28 29 31 - overlap 0.829 0.990 0.994 0.999 0.793 0.838 0.886 0.997 0.711 0.799 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 34 36 35 33 32 37 38 39 - overlap 0.601 0.831 0.854 0.784 0.863 0.863 0.997 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7521 (Exact = 3.7500) - - - Task times cpu: 25.8s wall: 25.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M05-2X Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1058.4 - Time prior to 1st pass: 1058.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6316.3464880404 -6.32D+03 1.29D-02 2.32D-02 1061.9 - 6.37D-03 7.54D-03 - d= 0,ls=0.0,diis 2 -6316.3687681346 -2.23D-02 3.80D-03 2.35D-03 1065.3 - 4.43D-03 1.07D-03 - d= 0,ls=0.0,diis 3 -6316.3711114260 -2.34D-03 2.09D-03 2.31D-04 1068.7 - 3.17D-03 1.05D-04 - d= 0,ls=0.0,diis 4 -6316.3714621668 -3.51D-04 2.79D-04 2.71D-06 1072.1 - 5.11D-04 4.35D-06 - d= 0,ls=0.0,diis 5 -6316.3714672128 -5.05D-06 1.50D-05 2.04D-08 1075.5 - 1.37D-05 3.42D-08 - d= 0,ls=0.0,diis 6 -6316.3714672367 -2.39D-08 2.82D-06 9.85D-10 1078.9 - 2.42D-06 2.72D-10 - - - Total DFT energy = -6316.371467236687 - One electron energy = -8693.564575715065 - Coulomb energy = 2544.542009341575 - Exchange-Corr. energy = -167.348900863197 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000044250 - - Total iterative time = 20.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.089035D+01 - MO Center= 7.3D-17, -1.1D-16, -3.5D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.915073 1 Sb dxx 25 -0.791591 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-6.126061D+00 - MO Center= 1.4D-16, -1.7D-16, -1.7D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.200982 1 Sb s 3 0.702352 1 Sb s - 2 -0.260236 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.511101D+00 - MO Center= 2.8D-16, -1.7D-16, 8.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.146149 1 Sb pz 12 -0.675744 1 Sb pz - 14 0.218539 1 Sb py 9 -0.197511 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.511101D+00 - MO Center= 1.1D-16, 6.8D-17, -1.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.917460 1 Sb py 13 0.688931 1 Sb px - 11 -0.540914 1 Sb py 10 -0.406178 1 Sb px - 15 -0.233717 1 Sb pz 8 -0.158102 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.511101D+00 - MO Center= -4.1D-16, -7.3D-17, -2.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.941696 1 Sb px 14 -0.693895 1 Sb py - 10 -0.555203 1 Sb px 11 0.409105 1 Sb py - 7 -0.162279 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.749014D+00 - MO Center= -7.5D-17, 2.6D-17, 3.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.218288 1 Sb dxy 32 0.978463 1 Sb dyz - 30 -0.962506 1 Sb dxz 23 -0.445874 1 Sb dxy - 26 -0.358102 1 Sb dyz 24 0.352262 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.749014D+00 - MO Center= -2.0D-17, 2.5D-16, 4.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.379554 1 Sb dxy 32 -0.865838 1 Sb dyz - 30 0.852329 1 Sb dxz 23 -0.504894 1 Sb dxy - 26 0.316883 1 Sb dyz 24 -0.311939 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.749014D+00 - MO Center= -8.2D-17, -1.3D-16, 3.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.292526 1 Sb dxz 32 1.296198 1 Sb dyz - 24 -0.473044 1 Sb dxz 26 -0.474388 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.749014D+00 - MO Center= 2.2D-17, -3.1D-17, 6.7D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.053936 1 Sb dyy 28 -0.530229 1 Sb dxx - 33 -0.523707 1 Sb dzz 25 -0.385724 1 Sb dyy - 30 0.234586 1 Sb dxz 22 0.194055 1 Sb dxx - 27 0.191668 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.749014D+00 - MO Center= 2.0D-16, -7.1D-19, -2.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.924442 1 Sb dzz 28 0.913322 1 Sb dxx - 27 0.338331 1 Sb dzz 22 -0.334261 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-7.314266D-01 - MO Center= -6.6D-16, -2.6D-15, 4.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.680809 1 Sb s 4 0.443148 1 Sb s - 6 0.441183 1 Sb s 3 0.229260 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.596805D-01 - MO Center= 1.3D-15, -7.4D-17, 3.0D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.937066 1 Sb pz 15 -0.460783 1 Sb pz - 12 0.206684 1 Sb pz 21 -0.195658 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-3.596805D-01 - MO Center= 3.0D-16, 2.1D-15, 1.4D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.922200 1 Sb py 14 -0.453473 1 Sb py - 11 0.203405 1 Sb py 20 -0.192554 1 Sb py - 16 -0.166259 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-3.596805D-01 - MO Center= 1.7D-15, 2.4D-15, 3.2D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.922499 1 Sb px 13 -0.453620 1 Sb px - 10 0.203471 1 Sb px 19 -0.192616 1 Sb px - 17 0.166276 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 2.038701D-01 - MO Center= 3.7D-14, -4.9D-14, 2.6D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.900742 1 Sb s 5 -1.941814 1 Sb s - 34 -1.188429 1 Sb dxx 37 -1.188429 1 Sb dyy - 39 -1.188429 1 Sb dzz 28 -0.447758 1 Sb dxx - 31 -0.447758 1 Sb dyy 33 -0.447758 1 Sb dzz - 4 -0.358847 1 Sb s 3 -0.342493 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.430702D-01 - MO Center= -4.6D-14, 6.9D-15, -2.9D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.155074 1 Sb px 16 0.987461 1 Sb px - 21 0.690551 1 Sb pz 18 0.590345 1 Sb pz - 13 -0.327828 1 Sb px 15 -0.195989 1 Sb pz - 20 -0.170411 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.430702D-01 - MO Center= 8.2D-15, 3.9D-14, 3.7D-15, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.326206 1 Sb py 17 1.133759 1 Sb py - 14 -0.376398 1 Sb py 21 0.283907 1 Sb pz - 18 0.242709 1 Sb pz 11 0.161714 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.430702D-01 - MO Center= -1.4D-14, 4.3D-14, 4.9D-15, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.132534 1 Sb pz 18 0.968191 1 Sb pz - 19 -0.710794 1 Sb px 16 -0.607651 1 Sb px - 15 -0.321431 1 Sb pz 20 -0.228551 1 Sb py - 13 0.201734 1 Sb px 17 -0.195386 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.352886D-01 - MO Center= -1.1D-15, -1.5D-15, 3.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.503849 1 Sb dyz 36 0.999838 1 Sb dxz - 32 -0.482550 1 Sb dyz 30 -0.320824 1 Sb dxz - 26 0.161159 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 3.352886D-01 - MO Center= 1.7D-15, -1.3D-15, -4.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.201708 1 Sb dxz 35 -1.068599 1 Sb dxy - 38 -0.822389 1 Sb dyz 30 -0.385600 1 Sb dxz - 29 0.342888 1 Sb dxy 32 0.263885 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 3.352886D-01 - MO Center= 9.5D-15, -4.0D-14, -9.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.455794 1 Sb dxy 36 0.904737 1 Sb dxz - 38 -0.569596 1 Sb dyz 29 -0.467130 1 Sb dxy - 30 -0.290309 1 Sb dxz 32 0.182770 1 Sb dyz - 23 0.156009 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.352886D-01 - MO Center= -4.4D-17, -5.4D-17, 2.5D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.976528 1 Sb dxx 39 -0.805085 1 Sb dzz - 28 -0.313345 1 Sb dxx 33 0.258333 1 Sb dzz - 37 -0.171443 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 3.352886D-01 - MO Center= 1.7D-16, 1.0D-15, 2.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.028615 1 Sb dyy 39 -0.662782 1 Sb dzz - 34 -0.365833 1 Sb dxx 31 -0.330058 1 Sb dyy - 33 0.212671 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 9.113253D-01 - MO Center= -5.5D-16, 4.4D-17, 2.3D-17, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.919533 1 Sb s 34 -2.654817 1 Sb dxx - 37 -2.654817 1 Sb dyy 39 -2.654817 1 Sb dzz - 28 -1.126197 1 Sb dxx 31 -1.126197 1 Sb dyy - 33 -1.126197 1 Sb dzz 5 0.799572 1 Sb s - 4 -0.644592 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.088656D+01 - MO Center= -1.2D-16, -3.0D-16, -2.6D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 -0.877197 1 Sb dyy 22 0.834030 1 Sb dxx - 24 0.164864 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-6.108955D+00 - MO Center= -1.8D-17, -4.1D-16, 2.4D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.184565 1 Sb s 3 0.700774 1 Sb s - 2 -0.259878 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.491771D+00 - MO Center= 1.0D-16, -2.2D-16, -4.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.168109 1 Sb pz 12 -0.688841 1 Sb pz - 9 -0.201363 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.491771D+00 - MO Center= -7.1D-17, 3.8D-16, 7.7D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.155495 1 Sb py 11 -0.681403 1 Sb py - 8 -0.199189 1 Sb py 13 0.187841 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.491771D+00 - MO Center= -3.9D-16, 2.3D-16, -1.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.153061 1 Sb px 10 -0.679967 1 Sb px - 7 -0.198769 1 Sb px 14 -0.187008 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.733163D+00 - MO Center= -1.1D-16, 4.7D-16, -1.8D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.042449 1 Sb dyy 33 -0.616275 1 Sb dzz - 28 -0.426174 1 Sb dxx 25 -0.381362 1 Sb dyy - 29 -0.233889 1 Sb dxy 27 0.225454 1 Sb dzz - 30 -0.222080 1 Sb dxz 22 0.155908 1 Sb dxx - - Vector 20 Occ=1.000000D+00 E=-1.733163D+00 - MO Center= -2.1D-16, -1.2D-16, -2.3D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.816633 1 Sb dxy 23 -0.664584 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.733163D+00 - MO Center= -1.2D-16, -7.5D-17, -2.1D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.836482 1 Sb dxx 32 -0.782004 1 Sb dyz - 33 -0.753604 1 Sb dzz 30 -0.455403 1 Sb dxz - 22 -0.306012 1 Sb dxx 26 0.286083 1 Sb dyz - 27 0.275693 1 Sb dzz 29 0.216125 1 Sb dxy - 24 0.166601 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.733163D+00 - MO Center= 1.3D-16, 4.9D-17, -8.7D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.665301 1 Sb dyz 26 -0.609222 1 Sb dyz - 28 0.432311 1 Sb dxx 33 -0.306879 1 Sb dzz - 30 -0.217976 1 Sb dxz 22 -0.158153 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.733163D+00 - MO Center= -2.3D-16, -8.9D-17, 2.1D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.758606 1 Sb dxz 24 -0.643356 1 Sb dxz - 33 -0.310123 1 Sb dzz 28 0.226693 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-5.313566D-01 - MO Center= -1.9D-15, -1.0D-15, -6.6D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.769572 1 Sb s 5 0.511023 1 Sb s - 4 0.505442 1 Sb s 3 0.212472 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-4.076623D-02 - MO Center= 1.6D-16, -2.2D-15, 3.4D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -0.575675 1 Sb pz 18 0.557443 1 Sb pz - 15 -0.327272 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-4.076623D-02 - MO Center= -2.2D-14, -2.4D-14, -4.2D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.420274 1 Sb px 16 0.406964 1 Sb px - 20 -0.399653 1 Sb py 17 0.386996 1 Sb py - 13 -0.238926 1 Sb px 14 -0.227203 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-4.076623D-02 - MO Center= 1.2D-14, -1.5D-14, 2.8D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.417369 1 Sb py 17 -0.404151 1 Sb py - 19 -0.396497 1 Sb px 16 0.383940 1 Sb px - 14 0.237275 1 Sb py 13 -0.225409 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.641635D-01 - MO Center= 2.6D-14, -1.0D-13, 2.6D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.069643 1 Sb s 5 -1.960591 1 Sb s - 34 -1.280416 1 Sb dxx 37 -1.280416 1 Sb dyy - 39 -1.280416 1 Sb dzz 28 -0.475246 1 Sb dxx - 31 -0.475246 1 Sb dyy 33 -0.475246 1 Sb dzz - 4 -0.393744 1 Sb s 3 -0.355437 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.936718D-01 - MO Center= -9.1D-15, 7.5D-14, -2.5D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.319450 1 Sb pz 21 1.186162 1 Sb pz - 15 -0.479932 1 Sb pz 17 -0.405811 1 Sb py - 20 -0.364817 1 Sb py 12 0.208698 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.936718D-01 - MO Center= -1.8D-14, 7.0D-15, 1.3D-15, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.307472 1 Sb px 19 1.175393 1 Sb px - 13 -0.475575 1 Sb px 17 -0.409824 1 Sb py - 20 -0.368424 1 Sb py 10 0.206803 1 Sb px - 18 -0.175039 1 Sb pz 21 -0.157357 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 2.936718D-01 - MO Center= 4.1D-15, 1.4D-14, 4.9D-15, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.255164 1 Sb py 20 1.128370 1 Sb py - 14 -0.456549 1 Sb py 16 0.442888 1 Sb px - 19 0.398148 1 Sb px 18 0.369444 1 Sb pz - 21 0.332123 1 Sb pz 11 0.198530 1 Sb py - 13 -0.161095 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 4.131228D-01 - MO Center= 1.1D-14, 3.5D-14, -3.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.792350 1 Sb dxy 29 -0.551768 1 Sb dxy - 36 -0.203981 1 Sb dxz 23 0.183446 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 4.131228D-01 - MO Center= 1.0D-15, 8.4D-17, 1.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.776823 1 Sb dxz 30 -0.546988 1 Sb dxz - 38 -0.244542 1 Sb dyz 35 0.215227 1 Sb dxy - 24 0.181857 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 4.131228D-01 - MO Center= 2.8D-16, 1.9D-15, 1.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.787267 1 Sb dyz 32 -0.550204 1 Sb dyz - 36 0.253999 1 Sb dxz 26 0.182926 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 4.131228D-01 - MO Center= -5.2D-16, 9.8D-16, -4.9D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.025326 1 Sb dzz 37 -0.677998 1 Sb dyy - 34 -0.347328 1 Sb dxx 33 -0.315643 1 Sb dzz - 31 0.208719 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 4.131228D-01 - MO Center= 1.5D-15, 1.1D-15, -2.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.983415 1 Sb dxx 37 -0.792502 1 Sb dyy - 28 -0.302741 1 Sb dxx 31 0.243969 1 Sb dyy - 39 -0.190913 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 9.652215D-01 - MO Center= -2.4D-15, 9.5D-15, -2.5D-14, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.728381 1 Sb s 34 -2.606930 1 Sb dxx - 37 -2.606930 1 Sb dyy 39 -2.606930 1 Sb dzz - 28 -1.103610 1 Sb dxx 31 -1.103610 1 Sb dyy - 33 -1.103610 1 Sb dzz 5 0.864995 1 Sb s - 4 -0.622591 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 11 - overlap 1.000 1.000 0.998 0.950 0.948 1.000 0.938 0.898 0.866 0.820 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 13 14 15 16 17 18 20 20 - overlap 0.744 0.902 0.982 0.980 1.000 0.979 0.867 0.884 0.660 0.731 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 23 19 21 24 25 27 26 28 30 31 - overlap 0.679 0.955 0.878 0.998 0.952 0.797 0.800 0.997 0.745 0.910 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 29 34 32 32 36 35 37 38 39 - overlap 0.793 0.902 0.686 0.726 0.766 0.766 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7553 (Exact = 3.7500) - - - Task times cpu: 22.4s wall: 22.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06 Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1080.8 - Time prior to 1st pass: 1080.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6316.1606603429 -6.32D+03 1.25D-02 2.15D-02 1084.4 - 9.58D-03 1.48D-02 - d= 0,ls=0.0,diis 2 -6316.1799152911 -1.93D-02 2.93D-03 1.65D-03 1087.9 - 1.69D-03 9.89D-04 - d= 0,ls=0.0,diis 3 -6316.1811811605 -1.27D-03 1.20D-03 9.69D-05 1091.4 - 1.58D-03 7.30D-05 - d= 0,ls=0.0,diis 4 -6316.1813580023 -1.77D-04 2.70D-04 2.81D-06 1094.9 - 1.08D-03 1.39D-05 - d= 0,ls=0.0,diis 5 -6316.1813781871 -2.02D-05 3.15D-05 1.10D-07 1098.4 - 2.48D-04 4.82D-07 - d= 0,ls=0.0,diis 6 -6316.1813788064 -6.19D-07 2.05D-06 4.85D-10 1101.9 - 7.02D-06 1.70D-09 - - - Total DFT energy = -6316.181378806435 - One electron energy = -8693.221957548663 - Coulomb energy = 2544.202080350897 - Exchange-Corr. energy = -167.161501608668 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000055942 - - Total iterative time = 21.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.087923D+01 - MO Center= -3.2D-17, -1.4D-16, 1.5D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.941966 1 Sb dxx 25 -0.515183 1 Sb dyy - 26 0.436429 1 Sb dyz 27 -0.426784 1 Sb dzz - 24 0.301088 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-6.118388D+00 - MO Center= 3.5D-16, 4.0D-16, 1.1D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.184303 1 Sb s 3 0.702354 1 Sb s - 2 -0.259484 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.504740D+00 - MO Center= 3.4D-17, 1.3D-16, -5.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.051785 1 Sb pz 12 -0.619121 1 Sb pz - 14 0.447203 1 Sb py 11 -0.263241 1 Sb py - 13 -0.264096 1 Sb px 9 -0.180845 1 Sb pz - 10 0.155457 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-4.504740D+00 - MO Center= -1.2D-16, 4.3D-16, 5.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.058338 1 Sb py 11 -0.622978 1 Sb py - 15 -0.485595 1 Sb pz 12 0.285840 1 Sb pz - 8 -0.181972 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.504740D+00 - MO Center= -5.3D-16, 5.4D-16, -9.4D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.134079 1 Sb px 10 -0.667562 1 Sb px - 14 0.236475 1 Sb py 7 -0.194995 1 Sb px - 15 0.184214 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.744958D+00 - MO Center= -5.4D-16, 1.8D-16, 5.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.658622 1 Sb dxz 32 -0.768703 1 Sb dyz - 24 -0.606082 1 Sb dxz 26 0.280894 1 Sb dyz - 29 -0.224268 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.744958D+00 - MO Center= 1.0D-16, -1.9D-16, -2.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.566953 1 Sb dyz 30 0.803184 1 Sb dxz - 26 -0.572585 1 Sb dyz 29 0.524276 1 Sb dxy - 24 -0.293494 1 Sb dxz 23 -0.191577 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.744958D+00 - MO Center= -7.3D-17, 4.3D-16, 1.6D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.752617 1 Sb dxy 23 -0.640429 1 Sb dxy - 32 -0.565898 1 Sb dyz 26 0.206786 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.744958D+00 - MO Center= -3.3D-16, -7.0D-16, 1.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.026014 1 Sb dyy 28 -0.741467 1 Sb dxx - 25 -0.374919 1 Sb dyy 33 -0.284547 1 Sb dzz - 22 0.270942 1 Sb dxx 32 -0.173125 1 Sb dyz - - Vector 23 Occ=1.000000D+00 E=-1.744958D+00 - MO Center= 9.3D-17, 2.0D-17, -3.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.024563 1 Sb dzz 28 -0.760856 1 Sb dxx - 27 -0.374389 1 Sb dzz 22 0.278027 1 Sb dxx - 31 -0.263707 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-7.072541D-01 - MO Center= 1.0D-15, 3.2D-15, 2.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.699392 1 Sb s 6 0.413292 1 Sb s - 4 0.377515 1 Sb s 3 0.221257 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.507343D-01 - MO Center= 7.4D-15, -3.4D-15, 5.2D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.663704 1 Sb pz 17 0.619835 1 Sb py - 15 0.326207 1 Sb pz 14 -0.304646 1 Sb py - 21 0.159421 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-3.507343D-01 - MO Center= -7.8D-15, -3.7D-15, -4.5D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.670676 1 Sb py 18 0.587224 1 Sb pz - 14 -0.329634 1 Sb py 15 -0.288618 1 Sb pz - 16 0.212207 1 Sb px 20 -0.161096 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-3.507343D-01 - MO Center= 3.1D-15, -3.0D-15, -3.6D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.882987 1 Sb px 13 -0.433984 1 Sb px - 18 -0.233100 1 Sb pz 19 -0.212092 1 Sb px - 10 0.194148 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.603339D-01 - MO Center= 3.9D-14, 1.0D-13, 4.1D-14, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.436686 1 Sb s 5 -1.846262 1 Sb s - 34 -1.435114 1 Sb dxx 37 -1.435114 1 Sb dyy - 39 -1.435114 1 Sb dzz 28 -0.567258 1 Sb dxx - 31 -0.567258 1 Sb dyy 33 -0.567258 1 Sb dzz - 4 -0.447052 1 Sb s 3 -0.342933 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.849027D-01 - MO Center= -1.6D-14, -9.5D-14, 1.7D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.315080 1 Sb py 17 1.143565 1 Sb py - 14 -0.380132 1 Sb py 21 -0.261213 1 Sb pz - 18 -0.227145 1 Sb pz 19 0.179661 1 Sb px - 11 0.163003 1 Sb py 16 0.156229 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.849027D-01 - MO Center= -3.4D-15, -1.1D-14, -6.0D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.327275 1 Sb pz 18 1.154169 1 Sb pz - 15 -0.383657 1 Sb pz 20 0.259822 1 Sb py - 17 0.225936 1 Sb py 12 0.164514 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.849027D-01 - MO Center= -2.4D-14, 2.1D-15, -1.4D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.340481 1 Sb px 16 1.165652 1 Sb px - 13 -0.387474 1 Sb px 20 -0.181666 1 Sb py - 10 0.166151 1 Sb px 17 -0.157973 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.228091D-01 - MO Center= 9.4D-17, 8.8D-16, 2.9D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.677084 1 Sb dyz 36 -0.647282 1 Sb dxz - 32 -0.530872 1 Sb dyz 30 0.204894 1 Sb dxz - 26 0.176849 1 Sb dyz 35 -0.176524 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 3.228091D-01 - MO Center= 5.6D-15, 2.3D-15, 4.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.680614 1 Sb dxz 38 0.657116 1 Sb dyz - 30 -0.531989 1 Sb dxz 32 -0.208007 1 Sb dyz - 24 0.177221 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 3.228091D-01 - MO Center= -2.2D-15, 7.6D-15, -6.5D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.795857 1 Sb dxy 29 -0.568469 1 Sb dxy - 23 0.189373 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.228091D-01 - MO Center= -1.9D-15, -1.8D-16, -8.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.015553 1 Sb dxx 39 -0.713141 1 Sb dzz - 28 -0.321468 1 Sb dxx 37 -0.302413 1 Sb dyy - 33 0.225741 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 3.228091D-01 - MO Center= -9.1D-18, -3.1D-15, 1.8D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.998062 1 Sb dyy 39 -0.760928 1 Sb dzz - 31 -0.315931 1 Sb dyy 33 0.240868 1 Sb dzz - 34 -0.237134 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 8.524230D-01 - MO Center= 1.1D-16, 6.0D-17, -2.3D-17, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.495640 1 Sb s 34 -2.563699 1 Sb dxx - 37 -2.563699 1 Sb dyy 39 -2.563699 1 Sb dzz - 28 -1.165280 1 Sb dxx 31 -1.165280 1 Sb dyy - 33 -1.165280 1 Sb dzz 5 1.053834 1 Sb s - 4 -0.754271 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.087596D+01 - MO Center= 6.1D-17, -5.3D-17, -1.2D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.974831 1 Sb dxx 27 -0.494298 1 Sb dzz - 25 -0.480533 1 Sb dyy 23 0.323604 1 Sb dxy - - Vector 15 Occ=1.000000D+00 E=-6.103848D+00 - MO Center= 3.8D-16, 1.7D-16, 2.0D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.167824 1 Sb s 3 0.700707 1 Sb s - 2 -0.258995 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.489037D+00 - MO Center= -6.5D-17, 3.1D-16, 4.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.807468 1 Sb px 15 -0.723603 1 Sb pz - 10 -0.475432 1 Sb px 14 -0.446561 1 Sb py - 12 0.426052 1 Sb pz 11 0.262932 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.489037D+00 - MO Center= 1.1D-16, 2.9D-16, -2.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.867297 1 Sb pz 13 0.788905 1 Sb px - 12 -0.510659 1 Sb pz 10 -0.464502 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.489037D+00 - MO Center= 2.5D-16, -6.2D-16, 1.4D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.084047 1 Sb py 11 -0.638280 1 Sb py - 13 0.317248 1 Sb px 15 -0.314987 1 Sb pz - 8 -0.186465 1 Sb py 10 -0.186794 1 Sb px - 12 0.185462 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.735116D+00 - MO Center= -1.3D-16, -9.4D-18, 7.6D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.847293 1 Sb dxz 24 -0.674726 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.735116D+00 - MO Center= -9.6D-17, -5.6D-17, 6.0D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.629812 1 Sb dxy 32 -0.871489 1 Sb dyz - 23 -0.595291 1 Sb dxy 26 0.318312 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.735116D+00 - MO Center= 1.3D-16, -5.1D-16, 2.0D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.628750 1 Sb dyz 29 0.874620 1 Sb dxy - 26 -0.594903 1 Sb dyz 23 -0.319456 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.735116D+00 - MO Center= -3.9D-17, 4.2D-16, 5.0D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.043225 1 Sb dyy 28 -0.720327 1 Sb dxx - 25 -0.381039 1 Sb dyy 33 -0.322897 1 Sb dzz - 22 0.263100 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.735116D+00 - MO Center= -2.7D-16, -1.7D-17, -1.4D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.018605 1 Sb dzz 28 -0.788547 1 Sb dxx - 27 -0.372047 1 Sb dzz 22 0.288018 1 Sb dxx - 31 -0.230059 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-5.116001D-01 - MO Center= 2.5D-15, 4.7D-15, 1.3D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.529649 1 Sb s 4 0.509722 1 Sb s - 6 0.438103 1 Sb s 3 0.215863 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-3.269123D-02 - MO Center= 7.2D-16, 5.1D-15, 8.4D-16, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.601818 1 Sb pz 21 -0.482391 1 Sb pz - 15 -0.334349 1 Sb pz 17 0.195118 1 Sb py - 20 -0.156398 1 Sb py 12 0.151071 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-3.269123D-02 - MO Center= 9.7D-16, 2.6D-15, 3.6D-15, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.632424 1 Sb px 19 -0.506924 1 Sb px - 13 -0.351353 1 Sb px 10 0.158754 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-3.269123D-02 - MO Center= 2.9D-15, 3.3D-15, 1.9D-15, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.606304 1 Sb py 20 -0.485986 1 Sb py - 14 -0.336841 1 Sb py 18 -0.194464 1 Sb pz - 21 0.155874 1 Sb pz 11 0.152197 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 2.314099D-01 - MO Center= 2.2D-14, 3.6D-14, -8.9D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.616843 1 Sb s 5 -2.057432 1 Sb s - 34 -1.066729 1 Sb dxx 37 -1.066729 1 Sb dyy - 39 -1.066729 1 Sb dzz 3 -0.343213 1 Sb s - 28 -0.335261 1 Sb dxx 31 -0.335261 1 Sb dyy - 33 -0.335261 1 Sb dzz 4 -0.234302 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.950422D-01 - MO Center= -1.7D-15, -3.9D-14, 6.8D-16, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.345362 1 Sb py 20 1.269198 1 Sb py - 14 -0.480090 1 Sb py 11 0.207868 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.950422D-01 - MO Center= 1.4D-16, 4.3D-16, 1.9D-15, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.334227 1 Sb pz 21 1.258694 1 Sb pz - 15 -0.476116 1 Sb pz 12 0.206147 1 Sb pz - 16 0.190303 1 Sb px 19 0.179530 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.950422D-01 - MO Center= -2.8D-14, 4.1D-16, 2.5D-15, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.332678 1 Sb px 19 1.257233 1 Sb px - 13 -0.475564 1 Sb px 10 0.205908 1 Sb px - 18 -0.187893 1 Sb pz 21 -0.177256 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.436822D-01 - MO Center= 6.2D-15, 1.8D-16, 3.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.930761 1 Sb dxx 39 -0.872913 1 Sb dzz - 28 -0.280962 1 Sb dxx 33 0.263500 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 3.436822D-01 - MO Center= -1.5D-15, -4.9D-15, -4.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.041350 1 Sb dyy 39 -0.570772 1 Sb dzz - 34 -0.470578 1 Sb dxx 31 -0.314344 1 Sb dyy - 33 0.172294 1 Sb dzz - - Vector 34 Occ=0.000000D+00 E= 3.436822D-01 - MO Center= -2.6D-15, -4.4D-15, -2.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.475333 1 Sb dyz 36 0.888688 1 Sb dxz - 35 0.544890 1 Sb dxy 32 -0.445348 1 Sb dyz - 30 -0.268262 1 Sb dxz 29 -0.164482 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.436822D-01 - MO Center= 1.9D-15, -4.0D-16, -3.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.539470 1 Sb dxz 38 -0.687957 1 Sb dyz - 35 -0.648088 1 Sb dxy 30 -0.464708 1 Sb dxz - 32 0.207668 1 Sb dyz 29 0.195634 1 Sb dxy - 24 0.154020 1 Sb dxz - - Vector 36 Occ=0.000000D+00 E= 3.436822D-01 - MO Center= -1.4D-15, -2.3D-15, 3.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.595729 1 Sb dxy 38 -0.783189 1 Sb dyz - 29 -0.481691 1 Sb dxy 36 0.321784 1 Sb dxz - 32 0.236415 1 Sb dyz 23 0.159648 1 Sb dxy - - Vector 37 Occ=0.000000D+00 E= 8.664793D-01 - MO Center= -3.4D-17, -6.5D-16, 2.4D-15, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.171329 1 Sb s 34 -2.732095 1 Sb dxx - 37 -2.732095 1 Sb dyy 39 -2.732095 1 Sb dzz - 28 -1.244609 1 Sb dxx 31 -1.244609 1 Sb dyy - 33 -1.244609 1 Sb dzz 5 0.833066 1 Sb s - 4 -0.820531 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 8 9 7 12 - overlap 1.000 1.000 0.716 0.733 0.978 1.000 0.838 0.954 0.869 0.762 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 10 13 14 15 16 18 17 19 21 - overlap 0.928 0.784 0.828 0.930 1.000 0.854 0.913 0.770 0.879 0.870 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 27 25 26 28 29 30 - overlap 0.980 0.996 0.999 0.999 0.848 0.836 0.964 0.991 0.960 0.955 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 35 34 36 32 33 37 38 39 - overlap 0.963 0.624 0.768 0.832 0.972 0.972 0.991 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7537 (Exact = 3.7500) - - - Task times cpu: 23.1s wall: 23.1s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-L Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1103.9 - Time prior to 1st pass: 1103.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6316.0841375975 -6.32D+03 1.13D-02 2.40D-02 1107.4 - 6.00D-03 1.49D-02 - d= 0,ls=0.0,diis 2 -6316.1004977875 -1.64D-02 2.80D-03 1.47D-03 1111.0 - 4.30D-03 1.06D-03 - d= 0,ls=0.0,diis 3 -6316.1021682852 -1.67D-03 1.57D-03 1.53D-04 1114.5 - 3.98D-03 1.65D-04 - d= 0,ls=0.0,diis 4 -6316.1024832846 -3.15D-04 3.24D-04 3.41D-06 1118.0 - 1.64D-03 1.72D-05 - d= 0,ls=0.0,diis 5 -6316.1024994190 -1.61D-05 3.61D-05 7.97D-08 1121.6 - 1.10D-04 1.57D-07 - d= 0,ls=0.0,diis 6 -6316.1024995703 -1.51D-07 3.04D-06 4.24D-10 1125.1 - 5.13D-05 1.04D-08 - d= 0,ls=0.0,diis 7 -6316.1024995784 -8.09D-09 2.19D-07 1.75D-12 1128.6 - 4.19D-06 7.73D-11 - - - Total DFT energy = -6316.102499578367 - One electron energy = -8692.865316300549 - Coulomb energy = 2543.830618850929 - Exchange-Corr. energy = -167.067802128747 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000057384 - - Total iterative time = 24.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.088021D+01 - MO Center= -3.0D-17, -8.9D-18, -1.6D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.937637 1 Sb dyy 22 -0.754142 1 Sb dxx - 27 -0.183494 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-6.124317D+00 - MO Center= 6.4D-17, 8.3D-17, 1.3D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.192569 1 Sb s 3 0.703233 1 Sb s - 2 -0.258977 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.513482D+00 - MO Center= -5.9D-16, 3.5D-16, 3.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.829359 1 Sb pz 13 0.806280 1 Sb px - 12 0.488089 1 Sb pz 10 -0.474507 1 Sb px - 14 0.188501 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.513482D+00 - MO Center= -4.7D-17, -7.8D-17, -1.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.156435 1 Sb py 11 -0.680578 1 Sb py - 8 -0.198742 1 Sb py 15 0.152160 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.513482D+00 - MO Center= -6.7D-17, 5.3D-17, -3.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.842857 1 Sb px 15 0.813921 1 Sb pz - 10 -0.496033 1 Sb px 12 -0.479004 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.754943D+00 - MO Center= 1.2D-16, -1.7D-16, 9.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.782152 1 Sb dyz 26 -0.651072 1 Sb dyz - 30 -0.440548 1 Sb dxz 24 0.160945 1 Sb dxz - 29 0.151061 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.754943D+00 - MO Center= 4.2D-17, 1.7D-15, 2.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.027235 1 Sb dxx 31 -0.657910 1 Sb dyy - 22 -0.375279 1 Sb dxx 33 -0.369324 1 Sb dzz - 30 -0.291513 1 Sb dxz 29 -0.246558 1 Sb dxy - 25 0.240354 1 Sb dyy - - Vector 21 Occ=1.000000D+00 E=-1.754943D+00 - MO Center= 1.1D-16, 5.2D-17, -1.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.681871 1 Sb dxz 24 -0.614436 1 Sb dxz - 29 -0.555476 1 Sb dxy 32 0.465888 1 Sb dyz - 23 0.202931 1 Sb dxy 26 -0.170202 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.754943D+00 - MO Center= -2.4D-16, 3.4D-16, 9.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.729874 1 Sb dxy 23 -0.631973 1 Sb dxy - 30 0.535976 1 Sb dxz 24 -0.195807 1 Sb dxz - 28 0.174463 1 Sb dxx 31 -0.164888 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.754943D+00 - MO Center= -1.6D-16, -9.8D-16, 5.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.996298 1 Sb dzz 31 -0.816380 1 Sb dyy - 27 -0.363977 1 Sb dzz 25 0.298247 1 Sb dyy - 28 -0.179918 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-7.146951D-01 - MO Center= -2.4D-16, 3.7D-16, 2.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.675090 1 Sb s 6 0.483041 1 Sb s - 4 0.418435 1 Sb s 3 0.224848 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.508232D-01 - MO Center= 2.6D-16, 1.6D-15, -5.7D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.717216 1 Sb pz 17 0.521418 1 Sb py - 15 -0.354247 1 Sb pz 14 -0.257538 1 Sb py - 16 0.221188 1 Sb px 21 -0.174942 1 Sb pz - 12 0.158640 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-3.508232D-01 - MO Center= 8.7D-16, -2.4D-15, 3.9D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.856538 1 Sb px 13 -0.423061 1 Sb px - 18 -0.311834 1 Sb pz 19 -0.208926 1 Sb px - 10 0.189456 1 Sb px 15 0.154021 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-3.508232D-01 - MO Center= -1.3D-15, -1.3D-15, 5.6D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.747678 1 Sb py 18 -0.472822 1 Sb pz - 14 -0.369292 1 Sb py 15 0.233536 1 Sb pz - 16 -0.229385 1 Sb px 20 -0.182372 1 Sb py - 11 0.165378 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.798776D-01 - MO Center= -9.4D-14, -4.2D-13, -5.7D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.014916 1 Sb s 5 -1.945518 1 Sb s - 34 -1.239706 1 Sb dxx 37 -1.239706 1 Sb dyy - 39 -1.239706 1 Sb dzz 28 -0.452263 1 Sb dxx - 31 -0.452263 1 Sb dyy 33 -0.452263 1 Sb dzz - 3 -0.341479 1 Sb s 4 -0.341007 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.302483D-01 - MO Center= 1.3D-13, 1.0D-13, 6.1D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.293572 1 Sb pz 18 1.127073 1 Sb pz - 15 -0.376046 1 Sb pz 19 0.306928 1 Sb px - 16 0.267422 1 Sb px 20 0.247333 1 Sb py - 17 0.215498 1 Sb py 12 0.161392 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.302483D-01 - MO Center= -8.5D-14, 1.4D-14, 1.8D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.308171 1 Sb px 16 1.139793 1 Sb px - 13 -0.380289 1 Sb px 21 -0.270078 1 Sb pz - 18 -0.235316 1 Sb pz 20 -0.210842 1 Sb py - 17 -0.183704 1 Sb py 10 0.163213 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.302483D-01 - MO Center= 3.2D-14, 3.0D-13, -6.2D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.312661 1 Sb py 17 1.143705 1 Sb py - 14 -0.381595 1 Sb py 21 -0.287117 1 Sb pz - 18 -0.250161 1 Sb pz 11 0.163774 1 Sb py - 19 0.152289 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.347494D-01 - MO Center= 2.6D-14, 1.9D-14, 5.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.152671 1 Sb dxz 35 -0.996260 1 Sb dxy - 38 0.970304 1 Sb dyz 30 -0.365821 1 Sb dxz - 29 0.316181 1 Sb dxy 32 -0.307944 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 3.347494D-01 - MO Center= -3.1D-15, 4.7D-15, 2.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.472607 1 Sb dyz 36 -1.012426 1 Sb dxz - 32 -0.467359 1 Sb dyz 30 0.321312 1 Sb dxz - 35 0.262865 1 Sb dxy 26 0.155693 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 3.347494D-01 - MO Center= -4.9D-15, -3.4D-15, -2.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.483591 1 Sb dxy 36 0.953423 1 Sb dxz - 29 -0.470845 1 Sb dxy 38 0.390658 1 Sb dyz - 30 -0.302586 1 Sb dxz 23 0.156854 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.347494D-01 - MO Center= 5.6D-16, -6.8D-15, 1.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.004351 1 Sb dyy 34 -0.745337 1 Sb dxx - 31 -0.318749 1 Sb dyy 39 -0.259014 1 Sb dzz - 28 0.236546 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 3.347494D-01 - MO Center= 8.5D-17, 6.9D-16, 6.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.010183 1 Sb dzz 34 -0.729404 1 Sb dxx - 33 -0.320600 1 Sb dzz 37 -0.280779 1 Sb dyy - 28 0.231490 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 9.151561D-01 - MO Center= -2.4D-15, -9.9D-15, -1.3D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.816424 1 Sb s 34 -2.631707 1 Sb dxx - 37 -2.631707 1 Sb dyy 39 -2.631707 1 Sb dzz - 28 -1.126645 1 Sb dxx 31 -1.126645 1 Sb dyy - 33 -1.126645 1 Sb dzz 5 0.851619 1 Sb s - 4 -0.655267 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.087649D+01 - MO Center= -1.4D-16, 2.2D-16, 8.6D-18, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.838456 1 Sb dzz 26 0.800685 1 Sb dyz - 22 -0.421060 1 Sb dxx 25 -0.417395 1 Sb dyy - 24 -0.344646 1 Sb dxz 23 0.312390 1 Sb dxy - - Vector 15 Occ=1.000000D+00 E=-6.105735D+00 - MO Center= 3.4D-16, 1.7D-17, -6.0D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.180518 1 Sb s 3 0.701914 1 Sb s - 2 -0.258627 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.493084D+00 - MO Center= 1.8D-16, 7.0D-17, -3.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.916476 1 Sb pz 12 -0.539515 1 Sb pz - 14 -0.527022 1 Sb py 13 0.504085 1 Sb px - 11 0.310249 1 Sb py 10 -0.296747 1 Sb px - 9 -0.157567 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.493084D+00 - MO Center= 1.6D-16, -6.3D-16, 1.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.049191 1 Sb px 10 -0.617642 1 Sb px - 15 -0.505420 1 Sb pz 12 0.297533 1 Sb pz - 7 -0.180385 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.493084D+00 - MO Center= -1.1D-16, 2.6D-16, -1.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.038509 1 Sb py 11 -0.611354 1 Sb py - 15 0.525742 1 Sb pz 12 -0.309496 1 Sb pz - 8 -0.178548 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.739529D+00 - MO Center= -5.8D-16, -1.9D-16, 2.6D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.705046 1 Sb dxz 32 0.656611 1 Sb dyz - 24 -0.622679 1 Sb dxz 26 -0.239793 1 Sb dyz - 29 -0.215897 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.739529D+00 - MO Center= -9.2D-16, 4.2D-16, -3.5D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.040460 1 Sb dxx 33 -0.524094 1 Sb dzz - 31 -0.516366 1 Sb dyy 22 -0.379974 1 Sb dxx - 30 0.271337 1 Sb dxz 29 0.254555 1 Sb dxy - 27 0.191398 1 Sb dzz 25 0.188576 1 Sb dyy - 32 -0.173230 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.739529D+00 - MO Center= -3.8D-16, 3.0D-16, -5.6D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.701654 1 Sb dyz 26 -0.621441 1 Sb dyz - 30 -0.592046 1 Sb dxz 29 0.357704 1 Sb dxy - 24 0.216214 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.739529D+00 - MO Center= -1.2D-15, -3.4D-16, 1.4D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.759219 1 Sb dxy 23 -0.642463 1 Sb dxy - 30 0.291227 1 Sb dxz 31 0.237978 1 Sb dyy - 32 -0.225192 1 Sb dyz 28 -0.182009 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.739529D+00 - MO Center= 9.7D-17, -6.3D-16, 1.9D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.923343 1 Sb dzz 31 0.899799 1 Sb dyy - 27 0.337203 1 Sb dzz 25 -0.328605 1 Sb dyy - 29 -0.286267 1 Sb dxy - - Vector 24 Occ=1.000000D+00 E=-5.397277D-01 - MO Center= 5.4D-17, -2.0D-16, 4.4D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.798643 1 Sb s 5 0.494893 1 Sb s - 4 0.482061 1 Sb s 3 0.206973 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-4.695753D-02 - MO Center= 8.6D-15, 1.9D-15, 3.2D-14, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.495442 1 Sb py 20 -0.431816 1 Sb py - 16 0.341024 1 Sb px 19 -0.297229 1 Sb px - 14 -0.281145 1 Sb py 13 -0.193519 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-4.695753D-02 - MO Center= 1.7D-15, -1.8D-15, -1.4D-15, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.589888 1 Sb pz 21 -0.514133 1 Sb pz - 15 -0.334739 1 Sb pz 16 0.162205 1 Sb px - 12 0.151669 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-4.695753D-02 - MO Center= 3.0D-15, -1.5D-15, -1.2D-15, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.481959 1 Sb px 19 -0.420065 1 Sb px - 17 -0.358909 1 Sb py 20 0.312817 1 Sb py - 13 -0.273494 1 Sb px 14 0.203667 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.906821D-01 - MO Center= -2.9D-14, -1.5D-15, -1.2D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.832725 1 Sb s 5 -2.010447 1 Sb s - 34 -1.175205 1 Sb dxx 37 -1.175205 1 Sb dyy - 39 -1.175205 1 Sb dzz 28 -0.417344 1 Sb dxx - 31 -0.417344 1 Sb dyy 33 -0.417344 1 Sb dzz - 3 -0.356183 1 Sb s 4 -0.347551 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 3.211660D-01 - MO Center= 3.1D-14, 6.8D-15, 7.8D-15, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.271422 1 Sb px 19 1.180493 1 Sb px - 13 -0.457391 1 Sb px 18 0.356932 1 Sb pz - 21 0.331405 1 Sb pz 17 0.323509 1 Sb py - 20 0.300372 1 Sb py 10 0.198325 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 3.211660D-01 - MO Center= -1.5D-15, 4.0D-16, 2.9D-15, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.278996 1 Sb pz 21 1.187526 1 Sb pz - 15 -0.460116 1 Sb pz 16 -0.411880 1 Sb px - 19 -0.382423 1 Sb px 17 0.207594 1 Sb py - 12 0.199507 1 Sb pz 20 0.192747 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 3.211660D-01 - MO Center= 1.9D-15, -7.6D-15, 1.8D-15, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.304154 1 Sb py 20 1.210885 1 Sb py - 14 -0.469167 1 Sb py 18 -0.292130 1 Sb pz - 21 -0.271237 1 Sb pz 16 -0.249827 1 Sb px - 19 -0.231960 1 Sb px 11 0.203431 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 4.108928D-01 - MO Center= -4.7D-15, 3.6D-15, -2.9D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.737616 1 Sb dyz 32 -0.533637 1 Sb dyz - 35 0.373478 1 Sb dxy 36 0.323186 1 Sb dxz - 26 0.177110 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 4.108928D-01 - MO Center= -6.7D-16, -2.7D-15, -4.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.726939 1 Sb dxz 30 -0.530358 1 Sb dxz - 38 -0.396741 1 Sb dyz 35 0.351457 1 Sb dxy - 24 0.176022 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 4.108928D-01 - MO Center= -6.4D-15, -3.0D-16, 7.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.732119 1 Sb dxy 29 -0.531949 1 Sb dxy - 36 -0.420090 1 Sb dxz 38 -0.294162 1 Sb dyz - 23 0.176550 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 4.108928D-01 - MO Center= -8.0D-16, 3.8D-15, 3.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.042292 1 Sb dyy 39 -0.553273 1 Sb dzz - 34 -0.489019 1 Sb dxx 31 -0.320097 1 Sb dyy - 33 0.169915 1 Sb dzz 28 0.150182 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 4.108928D-01 - MO Center= 1.8D-15, -2.0D-16, 1.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.921200 1 Sb dxx 39 -0.884103 1 Sb dzz - 28 -0.282908 1 Sb dxx 33 0.271515 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 1.003434D+00 - MO Center= -1.4D-15, 1.2D-15, -9.9D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.904860 1 Sb s 34 -2.644947 1 Sb dxx - 37 -2.644947 1 Sb dyy 39 -2.644947 1 Sb dzz - 28 -1.097200 1 Sb dxx 31 -1.097200 1 Sb dyy - 33 -1.097200 1 Sb dzz 5 0.773869 1 Sb s - 4 -0.593298 1 Sb s - + alpha - beta orbital overlaps ----------------------------- @@ -34311,43 +2047,148 @@ set dft:direct F alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 8 7 9 10 - overlap 1.000 1.000 0.951 0.824 0.827 1.000 0.843 0.764 0.682 0.850 + overlap 1.000 1.000 0.750 0.730 0.731 1.000 0.820 0.862 0.860 0.826 alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 14 13 15 17 18 16 21 20 - overlap 0.749 0.770 0.876 0.764 1.000 0.939 0.922 0.862 0.981 0.900 + beta 14 11 12 13 15 16 17 18 19 21 + overlap 0.633 0.702 0.715 0.900 1.000 0.977 0.750 0.733 0.745 0.968 alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 22 23 24 26 27 25 28 30 29 - overlap 0.958 0.899 0.966 0.998 0.820 0.740 0.602 0.997 0.835 0.792 + beta 20 22 23 24 27 25 26 28 30 29 + overlap 0.907 0.806 0.985 1.000 0.846 0.771 0.802 1.000 0.897 0.893 alpha 31 32 33 34 35 36 37 38 39 - beta 31 34 32 34 35 36 37 38 39 - overlap 0.929 0.765 0.714 0.630 0.953 0.953 1.000 1.000 1.000 + beta 31 36 33 32 35 34 37 38 39 + overlap 0.852 0.666 0.863 0.651 0.795 0.746 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7555 (Exact = 3.7500) - - - Task times cpu: 26.6s wall: 26.7s + = 3.7512 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.13E-4 3.15E-4 3.16E-4 5.27E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.35 0.35 0.36 0.37 0.37 0.37 0.37 0.0 0.0 0.0 +dft: xc 6 6 6 0.45 0.45 0.45 0.46 0.46 0.46 7.66E-2 0.0 0.0 0.0 +dft:xcrho 48 63 72 6.10E-2 6.45E-2 6.80E-2 6.37E-2 6.53E-2 6.68E-2 9.27E-4 0.0 0.0 0.0 +dft:tabcd 48 63 72 4.90E-2 5.07E-2 5.30E-2 5.11E-2 5.22E-2 5.30E-2 7.36E-4 0.0 0.0 0.0 +dft:ebf 48 63 72 1.70E-2 1.85E-2 2.10E-2 1.89E-2 1.93E-2 1.98E-2 2.75E-4 0.0 0.0 0.0 +dft:excf 48 63 72 9.99E-4 1.50E-3 2.00E-3 1.90E-3 1.96E-3 2.02E-3 2.81E-5 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.50E-3 3.00E-3 3.32E-3 3.32E-3 3.32E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 5.13E-5 5.34E-5 5.60E-5 9.34E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.97E-3 1.97E-3 1.98E-3 1.65E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 6.00E-3 7.00E-3 6.77E-3 6.77E-3 6.77E-3 1.13E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 0.45 0.45 0.45 0.46 0.46 0.46 7.67E-2 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 5.25E-3 6.00E-3 5.79E-3 5.91E-3 5.95E-3 6.53E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 1.05E-2 1.30E-2 1.32E-2 1.32E-2 1.32E-2 1.32E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.82 0.83 0.84 0.86 0.86 0.86 0.86 0.0 0.0 0.0 +dft:total 1 1 1 0.86 0.86 0.87 0.90 0.90 0.90 0.90 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + Task times cpu: 0.9s wall: 0.9s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F T T F 0.000000 1.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -34365,12 +2206,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1986 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -34382,7 +2222,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -34397,7 +2237,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -34406,18 +2246,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-2X Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -6312.62469178 - + Non-variational initial energy ------------------------------ @@ -34426,4861 +2260,622 @@ set dft:direct F 2-e energy = 2378.755459 HOMO = -0.153665 LUMO = -0.153665 + + Time after variat. SCF: 1.3 + Time prior to 1st pass: 1.3 - Time after variat. SCF: 1130.5 - Time prior to 1st pass: 1130.5 + #quartets = 5.564D+03 #integrals = 5.170D+04 #direct = 0.0% #cached =100.0% - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 + Heap Space remaining (MW): 12.74 12740758 Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6316.1163629435 -6.32D+03 1.17D-02 1.85D-02 1134.1 - 5.47D-03 8.93D-03 - d= 0,ls=0.0,diis 2 -6316.1343077828 -1.79D-02 3.00D-03 1.95D-03 1137.6 - 3.59D-03 7.73D-04 - d= 0,ls=0.0,diis 3 -6316.1359494529 -1.64D-03 1.99D-03 2.11D-04 1141.1 - 1.98D-03 6.26D-05 - d= 0,ls=0.0,diis 4 -6316.1362492291 -3.00D-04 3.26D-04 3.21D-06 1144.6 - 1.61D-04 3.38D-06 - d= 0,ls=0.0,diis 5 -6316.1362548870 -5.66D-06 3.06D-05 4.43D-08 1148.1 - 2.73D-05 8.90D-08 - d= 0,ls=0.0,diis 6 -6316.1362549621 -7.51D-08 2.57D-06 1.23D-09 1151.6 - 1.41D-06 1.82D-10 + d= 0,ls=0.0,diis 1 -6312.6544117477 -6.31D+03 1.51D-02 7.46D-01 1.7 + 7.89D-03 7.49D-01 + d= 0,ls=0.0,diis 2 -6312.6668068069 -1.24D-02 7.66D-03 2.92D-03 1.8 + 4.92D-03 1.44D-03 + d= 0,ls=0.0,diis 3 -6312.6681096670 -1.30D-03 2.83D-03 1.60D-03 1.9 + 1.84D-03 1.03D-03 + d= 0,ls=0.0,diis 4 -6312.6691451783 -1.04D-03 1.76D-04 2.76D-06 2.0 + 1.04D-04 1.23D-06 + d= 0,ls=0.0,diis 5 -6312.6691478512 -2.67D-06 8.69D-06 7.70D-09 2.1 + 7.83D-06 3.26D-09 + d= 0,ls=0.0,diis 6 -6312.6691478589 -7.74D-09 1.42D-07 1.19D-12 2.2 + 6.47D-08 1.85D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -6316.136254962094 - One electron energy = -8693.514818621870 - Coulomb energy = 2544.494890116509 - Exchange-Corr. energy = -167.116326456733 + Total DFT energy = -6312.669147858937 + One electron energy = -8690.917080886085 + Coulomb energy = 2541.771239979521 + Exchange-Corr. energy = -163.523306952374 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 51.000000053982 - - Total iterative time = 21.1s + Numeric. integr. density = 51.000000094246 + Total iterative time = 0.9s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.088014D+01 - MO Center= -2.6D-16, -6.4D-17, 3.1D-18, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-1.922246D+01 + MO Center= -3.1D-16, -9.2D-17, -5.3D-17, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -0.870110 1 Sb dyy 22 0.850711 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-6.122168D+00 - MO Center= -4.6D-16, 3.5D-17, 1.6D-16, r^2= 2.1D-01 + 23 1.157009 1 Sb dxy 26 0.786135 1 Sb dyz + 24 0.687335 1 Sb dxz 27 -0.401652 1 Sb dzz + 25 0.304298 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.032906D+00 + MO Center= -1.6D-16, -5.4D-16, 3.0D-16, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.188269 1 Sb s 3 0.702157 1 Sb s - 2 -0.259643 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.507663D+00 - MO Center= -2.0D-16, 1.5D-16, -3.7D-17, r^2= 2.4D-01 + 4 1.196876 1 Sb s 3 0.695345 1 Sb s + 2 -0.265547 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.624049D+00 + MO Center= 3.7D-17, -6.1D-17, 3.0D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.149611 1 Sb pz 12 -0.677229 1 Sb pz - 14 0.225360 1 Sb py 9 -0.197879 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.507663D+00 - MO Center= -3.8D-17, -3.9D-16, 2.5D-16, r^2= 2.4D-01 + 14 0.974517 1 Sb py 15 0.619339 1 Sb pz + 11 -0.578129 1 Sb py 12 -0.367421 1 Sb pz + 13 0.189916 1 Sb px 8 -0.169433 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.624049D+00 + MO Center= 4.4D-17, -1.6D-16, 1.2D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.130291 1 Sb py 11 -0.665847 1 Sb py - 13 -0.221505 1 Sb px 15 -0.215933 1 Sb pz - 8 -0.194554 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.507663D+00 - MO Center= 3.9D-16, 2.3D-16, -6.9D-17, r^2= 2.4D-01 + 13 1.130757 1 Sb px 10 -0.670818 1 Sb px + 15 -0.299715 1 Sb pz 7 -0.196598 1 Sb px + 12 0.177805 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.624049D+00 + MO Center= -2.0D-16, 2.8D-16, -4.5D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.150360 1 Sb px 10 -0.677670 1 Sb px - 14 0.211907 1 Sb py 7 -0.198008 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.746096D+00 - MO Center= 1.5D-16, 4.5D-18, -2.2D-17, r^2= 3.5D-01 + 15 0.946532 1 Sb pz 14 -0.647114 1 Sb py + 12 -0.561527 1 Sb pz 11 0.383898 1 Sb py + 13 0.233782 1 Sb px 9 -0.164568 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.263708D+00 + MO Center= -1.4D-17, -2.0D-17, -4.1D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.760266 1 Sb dxy 23 -0.643714 1 Sb dxy - 30 -0.487239 1 Sb dxz 32 -0.239172 1 Sb dyz - 24 0.178179 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.746096D+00 - MO Center= 3.1D-16, -2.8D-16, -2.2D-16, r^2= 3.5D-01 + 32 1.826208 1 Sb dyz 26 -0.674567 1 Sb dyz + + Vector 20 Occ=1.000000D+00 E=-1.263708D+00 + MO Center= -1.2D-15, -1.6D-15, -1.4D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.330788 1 Sb dxz 32 -1.257542 1 Sb dyz - 24 -0.486657 1 Sb dxz 26 0.459872 1 Sb dyz - 29 0.197253 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.746096D+00 - MO Center= -8.3D-17, -8.3D-17, -1.5D-16, r^2= 3.5D-01 + 29 1.601949 1 Sb dxy 23 -0.591730 1 Sb dxy + 33 -0.458787 1 Sb dzz 31 0.414301 1 Sb dyy + 30 -0.189299 1 Sb dxz 27 0.169467 1 Sb dzz + 25 -0.153035 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.263708D+00 + MO Center= -3.8D-16, 4.7D-16, 4.8D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.323851 1 Sb dyz 30 1.175142 1 Sb dxz - 29 0.504631 1 Sb dxy 26 -0.484121 1 Sb dyz - 24 -0.429739 1 Sb dxz 23 -0.184539 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.746096D+00 - MO Center= 8.1D-16, 1.6D-16, 7.8D-17, r^2= 3.5D-01 + 31 0.937052 1 Sb dyy 28 -0.767277 1 Sb dxx + 29 -0.495623 1 Sb dxy 30 0.364366 1 Sb dxz + 25 -0.346130 1 Sb dyy 22 0.283418 1 Sb dxx + 23 0.183074 1 Sb dxy 33 -0.169775 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.263708D+00 + MO Center= 4.4D-16, 9.6D-17, -2.9D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.053886 1 Sb dxx 31 -0.648814 1 Sb dyy - 33 -0.405073 1 Sb dzz 22 -0.385397 1 Sb dxx - 25 0.237265 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.746096D+00 - MO Center= -5.1D-18, -3.7D-16, 3.8D-16, r^2= 3.5D-01 + 30 1.783186 1 Sb dxz 24 -0.658675 1 Sb dxz + 29 0.226984 1 Sb dxy 28 0.200463 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.263708D+00 + MO Center= 1.2D-15, -4.6D-16, 1.1D-15, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.982691 1 Sb dzz 31 -0.841647 1 Sb dyy - 27 -0.359361 1 Sb dzz 25 0.307783 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-7.127732D-01 - MO Center= -4.8D-15, -7.4D-16, -1.5D-15, r^2= 1.8D+00 + 33 0.934690 1 Sb dzz 29 0.712468 1 Sb dxy + 28 -0.697159 1 Sb dxx 27 -0.345257 1 Sb dzz + 23 -0.263172 1 Sb dxy 22 0.257518 1 Sb dxx + 31 -0.237531 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-4.357906D-01 + MO Center= -3.6D-15, -4.1D-15, -8.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.672102 1 Sb s 6 0.485836 1 Sb s - 4 0.410683 1 Sb s 3 0.222712 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.509164D-01 - MO Center= -2.7D-15, -5.3D-16, -1.0D-16, r^2= 2.6D+00 + 5 0.663089 1 Sb s 4 0.514469 1 Sb s + 6 0.432908 1 Sb s 3 0.237224 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.817903D-01 + MO Center= 1.1D-14, -1.1D-14, -7.4D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.889351 1 Sb pz 15 -0.438414 1 Sb pz - 21 -0.209061 1 Sb pz 12 0.196436 1 Sb pz - 16 0.182610 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-3.509164D-01 - MO Center= 5.6D-15, 3.5D-15, 4.9D-16, r^2= 2.6D+00 + 16 0.652300 1 Sb px 17 -0.541126 1 Sb py + 13 -0.330513 1 Sb px 14 0.274183 1 Sb py + 19 -0.217298 1 Sb px 20 0.180263 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-1.817903D-01 + MO Center= -4.6D-16, -2.7D-15, 1.0D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.858898 1 Sb px 13 -0.423402 1 Sb px - 17 0.247029 1 Sb py 18 -0.217188 1 Sb pz - 19 -0.201902 1 Sb px 10 0.189709 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-3.509164D-01 - MO Center= -4.1D-15, -1.0D-15, 5.6D-16, r^2= 2.6D+00 + 18 0.768487 1 Sb pz 15 -0.389384 1 Sb pz + 16 0.323781 1 Sb px 21 -0.256003 1 Sb pz + 17 0.201464 1 Sb py 12 0.176383 1 Sb pz + 13 -0.164056 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-1.817903D-01 + MO Center= -1.1D-14, -5.1D-15, -9.0D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.873652 1 Sb py 14 -0.430675 1 Sb py - 16 -0.273583 1 Sb px 20 -0.205371 1 Sb py - 11 0.192968 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 2.002242D-01 - MO Center= 2.2D-15, 1.1D-13, -2.4D-14, r^2= 6.1D+00 + 17 0.634498 1 Sb py 16 0.453502 1 Sb px + 18 -0.357409 1 Sb pz 14 -0.321493 1 Sb py + 13 -0.229785 1 Sb px 20 -0.211368 1 Sb py + 15 0.181095 1 Sb pz 19 -0.151073 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 8.023728D-02 + MO Center= -9.0D-14, -7.4D-14, 8.6D-14, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.866302 1 Sb s 5 -1.971124 1 Sb s - 34 -1.172985 1 Sb dxx 37 -1.172985 1 Sb dyy - 39 -1.172985 1 Sb dzz 28 -0.420080 1 Sb dxx - 31 -0.420080 1 Sb dyy 33 -0.420080 1 Sb dzz - 3 -0.341335 1 Sb s 4 -0.318652 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.409186D-01 - MO Center= 2.3D-15, -3.0D-15, 9.0D-15, r^2= 7.7D+00 + 6 4.945332 1 Sb s 5 -1.909694 1 Sb s + 34 -1.210125 1 Sb dxx 37 -1.210125 1 Sb dyy + 39 -1.210125 1 Sb dzz 28 -0.482717 1 Sb dxx + 31 -0.482717 1 Sb dyy 33 -0.482717 1 Sb dzz + 4 -0.413370 1 Sb s 3 -0.345936 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.159074D-01 + MO Center= -7.2D-15, 1.1D-14, 4.5D-15, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.333875 1 Sb pz 18 1.156769 1 Sb pz - 15 -0.385368 1 Sb pz 20 0.170382 1 Sb py - 12 0.165477 1 Sb pz 19 0.152985 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.409186D-01 - MO Center= 1.3D-14, 1.6D-14, 3.7D-17, r^2= 7.7D+00 + 20 1.026397 1 Sb py 17 0.933888 1 Sb py + 19 -0.846064 1 Sb px 16 -0.769808 1 Sb px + 14 -0.318465 1 Sb py 13 0.262512 1 Sb px + 21 -0.165557 1 Sb pz 18 -0.150636 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.159074D-01 + MO Center= -4.4D-15, -1.2D-14, -7.3D-14, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.320847 1 Sb px 16 1.145471 1 Sb px - 13 -0.381605 1 Sb px 20 -0.270840 1 Sb py - 17 -0.234879 1 Sb py 10 0.163861 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.409186D-01 - MO Center= -4.3D-14, -1.1D-13, 1.0D-14, r^2= 7.7D+00 + 21 1.313587 1 Sb pz 18 1.195194 1 Sb pz + 15 -0.407572 1 Sb pz 20 0.260310 1 Sb py + 17 0.236848 1 Sb py 12 0.177056 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.159074D-01 + MO Center= 1.1D-13, 7.9D-14, -2.0D-14, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.315018 1 Sb py 17 1.140415 1 Sb py - 14 -0.379920 1 Sb py 19 0.252219 1 Sb px - 16 0.218731 1 Sb px 21 -0.196901 1 Sb pz - 18 -0.170757 1 Sb pz 11 0.163138 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.338501D-01 - MO Center= 3.2D-14, -1.5D-14, 1.8D-16, r^2= 2.8D+00 + 19 1.038002 1 Sb px 16 0.944447 1 Sb px + 20 0.821871 1 Sb py 17 0.747796 1 Sb py + 13 -0.322065 1 Sb px 14 -0.255006 1 Sb py + 21 -0.209293 1 Sb pz 18 -0.190429 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.094254D-01 + MO Center= -3.5D-15, 1.6D-14, 2.6D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.784436 1 Sb dxy 29 -0.568004 1 Sb dxy - 36 0.246642 1 Sb dxz 23 0.189430 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 3.338501D-01 - MO Center= -7.9D-16, 3.0D-15, -6.6D-17, r^2= 2.8D+00 + 39 1.015370 1 Sb dzz 37 -0.573274 1 Sb dyy + 34 -0.442096 1 Sb dxx 33 -0.333760 1 Sb dzz + 36 0.310686 1 Sb dxz 35 -0.233226 1 Sb dxy + 31 0.188440 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 2.094254D-01 + MO Center= 9.2D-16, 2.1D-16, -8.4D-17, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.762082 1 Sb dyz 32 -0.560889 1 Sb dyz - 36 -0.389530 1 Sb dxz 26 0.187057 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 3.338501D-01 - MO Center= 2.0D-15, -2.0D-16, 2.4D-15, r^2= 2.8D+00 + 34 0.924162 1 Sb dxx 37 -0.860568 1 Sb dyy + 28 -0.303780 1 Sb dxx 31 0.282875 1 Sb dyy + 35 0.246555 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.094254D-01 + MO Center= 2.8D-16, 5.3D-16, 4.9D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.746431 1 Sb dxz 30 -0.555907 1 Sb dxz - 38 0.374314 1 Sb dyz 35 -0.269173 1 Sb dxy - 24 0.185395 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 3.338501D-01 - MO Center= -1.6D-15, 1.5D-16, -9.3D-17, r^2= 2.8D+00 + 36 1.469055 1 Sb dxz 38 0.935086 1 Sb dyz + 30 -0.482890 1 Sb dxz 35 0.416070 1 Sb dxy + 32 -0.307370 1 Sb dyz 24 0.163012 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 2.094254D-01 + MO Center= -9.3D-16, 1.1D-15, -3.6D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.016772 1 Sb dxx 37 -0.709079 1 Sb dyy - 28 -0.323649 1 Sb dxx 39 -0.307693 1 Sb dzz - 31 0.225707 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 3.338501D-01 - MO Center= 1.8D-16, 5.8D-16, 1.5D-15, r^2= 2.8D+00 + 38 1.540463 1 Sb dyz 36 -0.924194 1 Sb dxz + 32 -0.506363 1 Sb dyz 30 0.303790 1 Sb dxz + 26 0.170936 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 2.094254D-01 + MO Center= 4.3D-15, 3.8D-15, -1.2D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.996421 1 Sb dzz 37 -0.764680 1 Sb dyy - 33 -0.317171 1 Sb dzz 31 0.243406 1 Sb dyy - 34 -0.231740 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 9.205140D-01 - MO Center= -4.7D-16, -1.2D-15, 1.7D-16, r^2= 4.2D+00 + 35 1.719905 1 Sb dxy 29 -0.565347 1 Sb dxy + 36 -0.386649 1 Sb dxz 34 -0.193181 1 Sb dxx + 23 0.190847 1 Sb dxy 39 0.180532 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 7.125505D-01 + MO Center= -2.4D-15, -1.5D-15, -1.6D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.940470 1 Sb s 34 -2.662161 1 Sb dxx - 37 -2.662161 1 Sb dyy 39 -2.662161 1 Sb dzz - 28 -1.139521 1 Sb dxx 31 -1.139521 1 Sb dyy - 33 -1.139521 1 Sb dzz 5 0.806493 1 Sb s - 4 -0.665830 1 Sb s - - + 6 5.832903 1 Sb s 34 -2.611676 1 Sb dxx + 37 -2.611676 1 Sb dyy 39 -2.611676 1 Sb dzz + 28 -1.018407 1 Sb dxx 31 -1.018407 1 Sb dyy + 33 -1.018407 1 Sb dzz 5 0.714472 1 Sb s + 4 -0.459462 1 Sb s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.087680D+01 - MO Center= -5.8D-17, -5.2D-17, -4.1D-18, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-1.922031D+01 + MO Center= 4.9D-16, -1.6D-17, -1.1D-16, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.979882 1 Sb dxx 27 -0.629951 1 Sb dzz - 25 -0.349930 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-6.107030D+00 - MO Center= -1.0D-16, 1.1D-16, 2.3D-16, r^2= 2.1D-01 + 22 0.970331 1 Sb dxx 27 -0.622345 1 Sb dzz + 25 -0.347986 1 Sb dyy 26 0.196642 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.027422D+00 + MO Center= 2.1D-16, -2.2D-16, -3.0D-17, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.176132 1 Sb s 3 0.700876 1 Sb s - 2 -0.259309 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.489985D+00 - MO Center= 3.0D-16, 1.2D-17, -3.1D-16, r^2= 2.4D-01 + 4 1.191462 1 Sb s 3 0.694949 1 Sb s + 2 -0.265573 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.618048D+00 + MO Center= -1.9D-16, -3.8D-17, -8.7D-17, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.164211 1 Sb pz 12 -0.686024 1 Sb pz - 9 -0.200476 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.489985D+00 - MO Center= 4.0D-16, -1.7D-16, 2.2D-16, r^2= 2.4D-01 + 13 1.142234 1 Sb px 10 -0.677416 1 Sb px + 14 0.235572 1 Sb py 7 -0.198517 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-3.618048D+00 + MO Center= 1.2D-17, 2.7D-16, -1.5D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.169933 1 Sb px 10 -0.689396 1 Sb px - 7 -0.201462 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.489985D+00 - MO Center= -3.7D-16, -5.8D-17, 2.5D-16, r^2= 2.4D-01 + 14 1.133713 1 Sb py 11 -0.672362 1 Sb py + 13 -0.214511 1 Sb px 15 -0.201969 1 Sb pz + 8 -0.197036 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.618048D+00 + MO Center= -2.1D-16, -1.7D-16, 4.5D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.163859 1 Sb py 11 -0.685817 1 Sb py - 8 -0.200416 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.732065D+00 - MO Center= 5.8D-17, 7.6D-17, -1.5D-17, r^2= 3.4D-01 + 15 1.148652 1 Sb pz 12 -0.681222 1 Sb pz + 9 -0.199632 1 Sb pz 14 0.176953 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.251955D+00 + MO Center= 2.4D-16, -3.5D-16, 8.9D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.779703 1 Sb dxy 23 -0.650543 1 Sb dxy - 30 -0.420936 1 Sb dxz 32 0.165856 1 Sb dyz - 24 0.153867 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.732065D+00 - MO Center= -1.6D-17, -1.1D-16, -4.4D-16, r^2= 3.4D-01 + 29 1.471435 1 Sb dxy 23 -0.543307 1 Sb dxy + 28 -0.531106 1 Sb dxx 32 -0.478180 1 Sb dyz + 33 0.430111 1 Sb dzz 30 -0.209952 1 Sb dxz + 22 0.196103 1 Sb dxx 26 0.176561 1 Sb dyz + 27 -0.158812 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.251955D+00 + MO Center= 1.6D-16, 2.1D-16, 2.5D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.801214 1 Sb dxz 24 -0.658406 1 Sb dxz - 29 0.416516 1 Sb dxy 23 -0.152251 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.732065D+00 - MO Center= -5.8D-18, 2.4D-16, -5.9D-17, r^2= 3.4D-01 + 29 0.953317 1 Sb dxy 33 -0.786667 1 Sb dzz + 28 0.749612 1 Sb dxx 23 -0.351999 1 Sb dxy + 27 0.290466 1 Sb dzz 22 -0.276784 1 Sb dxx + 30 0.248246 1 Sb dxz 32 -0.240172 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.251955D+00 + MO Center= -6.4D-17, 1.7D-16, -1.2D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.838640 1 Sb dyz 26 -0.672087 1 Sb dyz - 29 -0.181002 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.732065D+00 - MO Center= -1.2D-15, 5.5D-16, 3.5D-19, r^2= 3.4D-01 + 32 1.757638 1 Sb dyz 26 -0.648983 1 Sb dyz + 29 0.541397 1 Sb dxy 23 -0.199903 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.251955D+00 + MO Center= -9.9D-19, 7.7D-17, -7.0D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.940487 1 Sb dxx 31 -0.899243 1 Sb dyy - 22 -0.343781 1 Sb dxx 25 0.328704 1 Sb dyy - 29 -0.179277 1 Sb dxy - - Vector 23 Occ=1.000000D+00 E=-1.732065D+00 - MO Center= 9.9D-16, 3.5D-16, -5.8D-16, r^2= 3.4D-01 + 31 1.047974 1 Sb dyy 28 -0.527557 1 Sb dxx + 33 -0.520417 1 Sb dzz 25 -0.386950 1 Sb dyy + 30 0.254343 1 Sb dxz 22 0.194793 1 Sb dxx + 27 0.192157 1 Sb dzz 29 -0.151984 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.251955D+00 + MO Center= 4.5D-16, -5.5D-17, 1.1D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.063218 1 Sb dzz 31 -0.560954 1 Sb dyy - 28 -0.502264 1 Sb dxx 27 -0.388643 1 Sb dzz - 25 0.205048 1 Sb dyy 22 0.183595 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-5.029494D-01 - MO Center= 6.5D-15, 2.2D-16, 3.3D-16, r^2= 1.9D+00 + 30 1.794360 1 Sb dxz 24 -0.662542 1 Sb dxz + 33 0.231603 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.532981D-01 + MO Center= -4.0D-15, -1.2D-14, 5.3D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.718775 1 Sb s 5 0.557144 1 Sb s - 4 0.487631 1 Sb s 3 0.216442 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-3.568256D-02 - MO Center= -6.7D-15, -1.1D-14, -1.6D-15, r^2= 4.8D+00 + 5 0.646313 1 Sb s 4 0.573591 1 Sb s + 6 0.536202 1 Sb s 3 0.242680 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-9.603242D-02 + MO Center= 6.6D-15, -6.0D-15, 9.7D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.687973 1 Sb py 17 -0.390516 1 Sb py - 14 0.261114 1 Sb py 19 0.175773 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-3.568256D-02 - MO Center= -7.3D-15, 3.0D-15, -1.1D-14, r^2= 4.8D+00 + 16 0.787537 1 Sb px 13 -0.406438 1 Sb px + 19 -0.342800 1 Sb px 10 0.184180 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-9.603242D-02 + MO Center= -2.2D-15, -8.4D-17, 7.9D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.626797 1 Sb pz 18 -0.355790 1 Sb pz - 19 0.308927 1 Sb px 15 0.237895 1 Sb pz - 16 -0.175357 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-3.568256D-02 - MO Center= -1.4D-14, -9.9D-16, 5.0D-15, r^2= 4.8D+00 + 17 0.695193 1 Sb py 18 0.370437 1 Sb pz + 14 -0.358781 1 Sb py 20 -0.302605 1 Sb py + 15 -0.191178 1 Sb pz 11 0.162584 1 Sb py + 21 -0.161244 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-9.603242D-02 + MO Center= -3.9D-15, -3.6D-15, 4.9D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.619101 1 Sb px 16 -0.351421 1 Sb px - 21 -0.333660 1 Sb pz 13 0.234974 1 Sb px - 18 0.189396 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.079743D-01 - MO Center= -8.8D-16, 2.1D-15, 4.3D-16, r^2= 6.5D+00 + 18 0.707208 1 Sb pz 17 -0.373365 1 Sb py + 15 -0.364981 1 Sb pz 21 -0.307835 1 Sb pz + 14 0.192689 1 Sb py 12 0.165394 1 Sb pz + 20 0.162519 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.315035D-01 + MO Center= -1.2D-13, -2.0D-13, 2.0D-13, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.418320 1 Sb s 5 -1.901997 1 Sb s - 34 -1.435722 1 Sb dxx 37 -1.435722 1 Sb dyy - 39 -1.435722 1 Sb dzz 28 -0.534264 1 Sb dxx - 31 -0.534264 1 Sb dyy 33 -0.534264 1 Sb dzz - 4 -0.408531 1 Sb s 3 -0.349039 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.364324D-01 - MO Center= 6.7D-16, 8.4D-17, 7.7D-15, r^2= 5.5D+00 + 6 5.027217 1 Sb s 5 -1.878001 1 Sb s + 34 -1.249452 1 Sb dxx 37 -1.249452 1 Sb dyy + 39 -1.249452 1 Sb dzz 28 -0.522098 1 Sb dxx + 31 -0.522098 1 Sb dyy 33 -0.522098 1 Sb dzz + 4 -0.466998 1 Sb s 3 -0.349291 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.664062D-01 + MO Center= 9.9D-14, 1.3D-14, 2.0D-14, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.404485 1 Sb pz 21 1.145064 1 Sb pz - 15 -0.523511 1 Sb pz 16 0.294408 1 Sb px - 19 0.240028 1 Sb px 12 0.228119 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.364324D-01 - MO Center= 1.8D-14, 1.6D-14, 2.5D-15, r^2= 5.5D+00 + 19 1.292267 1 Sb px 16 1.226776 1 Sb px + 13 -0.423514 1 Sb px 21 0.253479 1 Sb pz + 18 0.240633 1 Sb pz 10 0.184130 1 Sb px + 20 0.151523 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.664062D-01 + MO Center= -1.7D-14, 9.0D-14, 3.4D-14, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.241872 1 Sb px 19 1.012487 1 Sb px - 17 0.670549 1 Sb py 20 0.546692 1 Sb py - 13 -0.462898 1 Sb px 18 -0.259568 1 Sb pz - 14 -0.249942 1 Sb py 21 -0.211624 1 Sb pz - 10 0.201707 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.364324D-01 - MO Center= 1.0D-14, -9.6D-15, -3.7D-15, r^2= 5.5D+00 + 20 1.217595 1 Sb py 17 1.155888 1 Sb py + 21 0.468565 1 Sb pz 18 0.444818 1 Sb pz + 14 -0.399042 1 Sb py 19 -0.234677 1 Sb px + 16 -0.222784 1 Sb px 11 0.173490 1 Sb py + 15 -0.153562 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.664062D-01 + MO Center= 4.5D-14, 1.1D-13, -2.4D-13, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.268708 1 Sb py 20 1.034366 1 Sb py - 16 -0.655999 1 Sb px 19 -0.534830 1 Sb px - 14 -0.472901 1 Sb py 13 0.244519 1 Sb px - 11 0.206066 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.926695D-01 - MO Center= 3.2D-16, 1.2D-15, 2.7D-16, r^2= 2.8D+00 + 21 1.213820 1 Sb pz 18 1.152305 1 Sb pz + 20 -0.501664 1 Sb py 17 -0.476240 1 Sb py + 15 -0.397804 1 Sb pz 19 -0.179270 1 Sb px + 12 0.172952 1 Sb pz 16 -0.170185 1 Sb px + 14 0.164410 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.031753D-01 + MO Center= -8.3D-16, 3.5D-15, -6.6D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.730136 1 Sb dyz 32 -0.526027 1 Sb dyz - 36 0.513419 1 Sb dxz 26 0.174566 1 Sb dyz - 30 -0.156099 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 3.926695D-01 - MO Center= 2.7D-15, -7.2D-16, 9.2D-16, r^2= 2.8D+00 + 37 -0.904673 1 Sb dyy 35 0.853564 1 Sb dxy + 34 0.460179 1 Sb dxx 39 0.444494 1 Sb dzz + 31 0.288165 1 Sb dyy 29 -0.271885 1 Sb dxy + 38 -0.264360 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 3.031753D-01 + MO Center= 9.9D-16, 4.0D-15, 2.2D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.343619 1 Sb dxz 35 -1.120402 1 Sb dxy - 38 -0.450193 1 Sb dyz 30 -0.408511 1 Sb dxz - 29 0.340645 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 3.926695D-01 - MO Center= -9.9D-15, -1.9D-15, 1.3D-16, r^2= 2.8D+00 + 35 1.440898 1 Sb dxy 36 0.742962 1 Sb dxz + 29 -0.458968 1 Sb dxy 37 0.399480 1 Sb dyy + 34 -0.341365 1 Sb dxx 38 0.274566 1 Sb dyz + 30 -0.236655 1 Sb dxz 23 0.154455 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 3.031753D-01 + MO Center= -1.2D-15, -6.1D-15, -2.5D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.414803 1 Sb dxy 36 1.092874 1 Sb dxz - 29 -0.430154 1 Sb dxy 30 -0.332275 1 Sb dxz - 38 -0.259312 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.926695D-01 - MO Center= 2.4D-15, -4.9D-16, -7.8D-17, r^2= 2.8D+00 + 39 0.906902 1 Sb dzz 34 -0.810957 1 Sb dxx + 38 0.402885 1 Sb dyz 36 -0.298024 1 Sb dxz + 33 -0.288875 1 Sb dzz 28 0.258313 1 Sb dxx + 35 -0.180996 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.031753D-01 + MO Center= -8.5D-15, 1.2D-14, -4.0D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.042933 1 Sb dxx 37 -0.527763 1 Sb dyy - 39 -0.515170 1 Sb dzz 28 -0.317091 1 Sb dxx - 31 0.160460 1 Sb dyy 33 0.156631 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 3.926695D-01 - MO Center= 6.5D-18, 2.5D-15, -3.4D-16, r^2= 2.8D+00 + 38 1.431092 1 Sb dyz 36 -0.947364 1 Sb dxz + 32 -0.455845 1 Sb dyz 35 0.312819 1 Sb dxy + 30 0.301763 1 Sb dxz 34 0.237041 1 Sb dxx + 39 -0.230997 1 Sb dzz 26 0.153404 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 3.031753D-01 + MO Center= 4.1D-15, 5.8D-15, -5.3D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -0.906842 1 Sb dzz 37 0.899571 1 Sb dyy - 33 0.275714 1 Sb dzz 31 -0.273504 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 8.705940D-01 - MO Center= -1.7D-16, 5.0D-16, -9.8D-18, r^2= 3.8D+00 + 36 1.309846 1 Sb dxz 38 0.952330 1 Sb dyz + 35 -0.571992 1 Sb dxy 30 -0.417224 1 Sb dxz + 37 -0.316633 1 Sb dyy 32 -0.303345 1 Sb dyz + 34 0.213030 1 Sb dxx 29 0.182196 1 Sb dxy + + Vector 37 Occ=0.000000D+00 E= 7.778496D-01 + MO Center= -1.4D-16, -8.2D-16, -2.3D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.465930 1 Sb s 34 -2.561491 1 Sb dxx - 37 -2.561491 1 Sb dyy 39 -2.561491 1 Sb dzz - 28 -1.178677 1 Sb dxx 31 -1.178677 1 Sb dyy - 33 -1.178677 1 Sb dzz 5 1.068963 1 Sb s - 4 -0.786782 1 Sb s - + 6 5.754097 1 Sb s 34 -2.590413 1 Sb dxx + 37 -2.590413 1 Sb dyy 39 -2.590413 1 Sb dzz + 28 -0.992543 1 Sb dxx 31 -0.992543 1 Sb dyy + 33 -0.992543 1 Sb dzz 5 0.703965 1 Sb s + 4 -0.431371 1 Sb s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 8 7 9 12 - overlap 1.000 1.000 0.986 0.965 0.953 1.000 0.727 0.741 0.839 0.821 + beta 1 2 4 3 5 6 9 9 7 11 + overlap 1.000 1.000 0.930 0.797 0.727 1.000 0.719 0.694 0.955 0.637 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 11 13 14 15 16 18 17 19 20 - overlap 0.754 0.614 0.751 0.758 1.000 0.954 0.932 0.971 0.967 0.706 + beta 12 13 14 10 15 17 16 17 21 20 + overlap 0.763 0.677 0.694 0.776 1.000 0.685 0.913 0.711 0.951 0.678 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 26 27 25 28 29 30 - overlap 0.704 0.933 0.929 0.999 0.835 0.809 0.770 0.994 0.914 0.709 + beta 22 23 19 24 25 26 27 28 30 31 + overlap 0.921 0.937 0.765 1.000 0.861 0.684 0.724 1.000 0.771 0.817 alpha 31 32 33 34 35 36 37 38 39 - beta 31 34 32 33 35 36 37 38 39 - overlap 0.703 0.846 0.875 0.760 0.976 0.976 0.995 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7528 (Exact = 3.7500) - - - Task times cpu: 23.0s wall: 23.1s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-HF Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1153.6 - Time prior to 1st pass: 1153.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6316.5038884631 -6.32D+03 1.32D-02 2.60D-02 1157.1 - 2.79D-02 1.85D-02 - d= 0,ls=0.0,diis 2 -6316.5295221887 -2.56D-02 3.24D-03 2.64D-03 1160.6 - 2.24D-02 3.63D-03 - d= 0,ls=0.0,diis 3 -6316.5308676716 -1.35D-03 1.91D-03 4.58D-04 1164.1 - 1.07D-02 3.25D-03 - d= 0,ls=0.0,diis 4 -6316.5323921560 -1.52D-03 1.06D-03 5.17D-05 1167.6 - 5.17D-04 1.10D-05 - d= 0,ls=0.0,diis 5 -6316.5324412451 -4.91D-05 1.38D-04 5.67D-07 1171.2 - 6.66D-04 6.93D-06 - Resetting Diis - d= 0,ls=0.0,diis 6 -6316.5324450566 -3.81D-06 4.19D-05 5.03D-08 1174.7 - 1.35D-04 6.25D-07 - d= 0,ls=0.0,diis 7 -6316.5324453446 -2.88D-07 2.55D-06 1.16D-09 1178.2 - 6.00D-05 2.76D-08 - d= 0,ls=0.0,diis 8 -6316.5324453653 -2.07D-08 1.31D-06 1.11D-09 1181.7 - 2.29D-05 4.03D-08 - d= 0,ls=0.0,diis 9 -6316.5324453752 -9.93D-09 4.74D-06 5.95D-10 1185.2 - 1.37D-05 7.46D-09 - d= 0,ls=0.0,diis 10 -6316.5324453810 -5.78D-09 8.87D-07 2.09D-11 1188.7 - 8.73D-07 1.67D-11 - - - Total DFT energy = -6316.532445380984 - One electron energy = -8694.350201483001 - Coulomb energy = 2545.349100355754 - Exchange-Corr. energy = -167.531344253737 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000045585 - - Total iterative time = 35.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.087684D+01 - MO Center= 6.2D-17, -9.8D-17, -3.6D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.973428 1 Sb dyy 22 -0.658216 1 Sb dxx - 27 -0.315212 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-6.115519D+00 - MO Center= -6.6D-16, -8.4D-16, -5.2D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.196446 1 Sb s 3 0.702645 1 Sb s - 2 -0.260096 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.499649D+00 - MO Center= -5.5D-16, 9.0D-16, 3.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.006614 1 Sb pz 12 -0.593665 1 Sb pz - 14 -0.578767 1 Sb py 11 0.341336 1 Sb py - 9 -0.173542 1 Sb pz 13 0.150831 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-4.499649D+00 - MO Center= 3.8D-16, -1.0D-16, 1.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.015124 1 Sb py 11 -0.598684 1 Sb py - 15 0.558147 1 Sb pz 12 -0.329175 1 Sb pz - 8 -0.175009 1 Sb py 13 0.170262 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.499649D+00 - MO Center= -7.1D-16, -6.0D-17, -6.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.148588 1 Sb px 10 -0.677396 1 Sb px - 15 -0.214924 1 Sb pz 7 -0.198019 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.738841D+00 - MO Center= 3.6D-16, 2.7D-16, 1.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.446014 1 Sb dxy 32 1.127141 1 Sb dyz - 23 -0.529483 1 Sb dxy 26 -0.412722 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.738841D+00 - MO Center= -4.3D-16, 1.1D-15, 6.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.449146 1 Sb dyz 29 -1.128421 1 Sb dxy - 26 -0.530630 1 Sb dyz 23 0.413191 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.738841D+00 - MO Center= 5.4D-16, 4.5D-17, 1.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.834963 1 Sb dxz 24 -0.671904 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.738841D+00 - MO Center= 1.3D-15, -2.2D-16, 9.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.058918 1 Sb dzz 28 -0.583706 1 Sb dxx - 31 -0.475213 1 Sb dyy 27 -0.387742 1 Sb dzz - 22 0.213734 1 Sb dxx 25 0.174007 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.738841D+00 - MO Center= 1.3D-15, 1.7D-17, -9.1D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 -0.949775 1 Sb dyy 28 0.884546 1 Sb dxx - 25 0.347777 1 Sb dyy 22 -0.323892 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-7.214307D-01 - MO Center= -1.1D-14, -1.6D-14, -1.1D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.670469 1 Sb s 6 0.485565 1 Sb s - 4 0.428775 1 Sb s 3 0.225453 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.555201D-01 - MO Center= 3.1D-16, -1.8D-15, 1.8D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.706785 1 Sb px 18 0.591372 1 Sb pz - 13 -0.347731 1 Sb px 15 -0.290950 1 Sb pz - 17 -0.156845 1 Sb py 10 0.156007 1 Sb px - 19 -0.150239 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-3.555201D-01 - MO Center= -1.2D-14, -1.0D-14, -3.6D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.722328 1 Sb pz 16 -0.589678 1 Sb px - 15 -0.355378 1 Sb pz 13 0.290116 1 Sb px - 12 0.159438 1 Sb pz 21 -0.153543 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-3.555201D-01 - MO Center= -6.0D-16, 1.0D-14, -4.2D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.919173 1 Sb py 14 -0.452224 1 Sb py - 11 0.202886 1 Sb py 20 -0.195385 1 Sb py - 16 0.163098 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 2.292548D-01 - MO Center= -3.2D-13, -4.3D-13, 6.2D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.593814 1 Sb s 5 -1.995559 1 Sb s - 34 -1.052439 1 Sb dxx 37 -1.052439 1 Sb dyy - 39 -1.052439 1 Sb dzz 28 -0.378002 1 Sb dxx - 31 -0.378002 1 Sb dyy 33 -0.378002 1 Sb dzz - 3 -0.342200 1 Sb s 4 -0.306345 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.567393D-01 - MO Center= 1.1D-13, -4.1D-14, 5.7D-15, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.251391 1 Sb px 16 1.072047 1 Sb px - 20 -0.514480 1 Sb py 17 -0.440747 1 Sb py - 13 -0.356359 1 Sb px 10 0.153179 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.567393D-01 - MO Center= 7.5D-14, 2.0D-13, 2.5D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.085064 1 Sb pz 18 0.929558 1 Sb pz - 20 0.776940 1 Sb py 17 0.665592 1 Sb py - 15 -0.308994 1 Sb pz 19 0.240663 1 Sb px - 14 -0.221250 1 Sb py 16 0.206172 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.567393D-01 - MO Center= 1.6D-13, 3.3D-13, -2.6D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.985187 1 Sb py 17 0.843994 1 Sb py - 21 -0.808272 1 Sb pz 18 -0.692434 1 Sb pz - 19 0.463704 1 Sb px 16 0.397248 1 Sb px - 14 -0.280552 1 Sb py 15 0.230172 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.353294D-01 - MO Center= -3.2D-14, -2.8D-14, -4.3D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.378933 1 Sb dxz 38 1.060933 1 Sb dyz - 35 0.485047 1 Sb dxy 30 -0.442610 1 Sb dxz - 32 -0.340539 1 Sb dyz 29 -0.155690 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 3.353294D-01 - MO Center= 6.4D-15, -2.7D-14, 4.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 -1.195005 1 Sb dyz 36 1.163352 1 Sb dxz - 35 -0.693460 1 Sb dxy 32 0.383573 1 Sb dyz - 30 -0.373413 1 Sb dxz 29 0.222587 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 3.353294D-01 - MO Center= 8.0D-15, 1.5D-14, -3.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.595667 1 Sb dxy 38 -0.841839 1 Sb dyz - 29 -0.512178 1 Sb dxy 32 0.270214 1 Sb dyz - 23 0.171134 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.353294D-01 - MO Center= 6.1D-15, -2.0D-16, 2.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.021407 1 Sb dyy 34 -0.692704 1 Sb dxx - 31 -0.327852 1 Sb dyy 39 -0.328703 1 Sb dzz - 28 0.222344 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 3.353294D-01 - MO Center= 6.5D-15, 6.8D-16, 7.9D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.989641 1 Sb dzz 34 -0.779485 1 Sb dxx - 33 -0.317655 1 Sb dzz 28 0.250199 1 Sb dxx - 37 -0.210157 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 9.201820D-01 - MO Center= -9.5D-16, -2.8D-15, 1.6D-16, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.157745 1 Sb s 34 -2.713447 1 Sb dxx - 37 -2.713447 1 Sb dyy 39 -2.713447 1 Sb dzz - 28 -1.157102 1 Sb dxx 31 -1.157102 1 Sb dyy - 33 -1.157102 1 Sb dzz 5 0.712100 1 Sb s - 4 -0.679195 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.087353D+01 - MO Center= 1.2D-16, -6.4D-18, -1.8D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.983884 1 Sb dzz 22 -0.612881 1 Sb dxx - 25 -0.371003 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-6.102876D+00 - MO Center= -6.9D-16, -9.2D-16, -5.3D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.183162 1 Sb s 3 0.701227 1 Sb s - 2 -0.259773 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.483683D+00 - MO Center= -3.9D-16, 4.0D-16, -4.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.167958 1 Sb py 11 -0.689031 1 Sb py - 8 -0.201450 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.483683D+00 - MO Center= -2.9D-16, -4.8D-16, -4.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.164816 1 Sb pz 12 -0.687177 1 Sb pz - 9 -0.200908 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.483683D+00 - MO Center= 3.6D-16, -6.7D-16, -2.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.165619 1 Sb px 10 -0.687651 1 Sb px - 7 -0.201047 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.723298D+00 - MO Center= 3.8D-16, 1.2D-16, 1.5D-15, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.756039 1 Sb dyz 26 -0.642696 1 Sb dyz - 29 0.484266 1 Sb dxy 30 -0.322574 1 Sb dxz - 23 -0.177237 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.723298D+00 - MO Center= -1.3D-16, 8.8D-16, 7.4D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.785389 1 Sb dxy 23 -0.653438 1 Sb dxy - 32 -0.475879 1 Sb dyz 26 0.174168 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.723298D+00 - MO Center= 9.5D-16, 1.6D-16, 6.4D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.819354 1 Sb dxz 24 -0.665869 1 Sb dxz - 32 0.334327 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.723298D+00 - MO Center= 7.1D-17, 4.3D-16, 6.7D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.055711 1 Sb dzz 31 -0.667584 1 Sb dyy - 27 -0.386382 1 Sb dzz 28 -0.388127 1 Sb dxx - 25 0.244330 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.723298D+00 - MO Center= 2.4D-16, 2.2D-16, 3.0D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.994925 1 Sb dxx 31 -0.833702 1 Sb dyy - 22 -0.364135 1 Sb dxx 25 0.305128 1 Sb dyy - 33 -0.161224 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-4.973917D-01 - MO Center= 3.7D-14, 3.6D-14, 2.8D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.672199 1 Sb s 4 0.571084 1 Sb s - 3 0.247178 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.198060D-01 - MO Center= 1.6D-13, -3.4D-13, -4.3D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.838694 1 Sb pz 20 0.691082 1 Sb py - 19 -0.336406 1 Sb px 18 0.170912 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-1.198060D-01 - MO Center= -2.2D-13, -1.6D-15, -9.2D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.048279 1 Sb px 21 0.441190 1 Sb pz - 16 0.213622 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-1.198060D-01 - MO Center= -3.3D-14, -1.1D-13, 7.6D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.903296 1 Sb py 21 -0.629376 1 Sb pz - 19 0.286551 1 Sb px 17 0.184077 1 Sb py - - Vector 28 Occ=0.000000D+00 E=-4.321150D-02 - MO Center= 5.0D-14, 4.0D-13, 3.7D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.429385 1 Sb s 34 -1.916266 1 Sb dxx - 37 -1.916266 1 Sb dyy 39 -1.916266 1 Sb dzz - 5 -1.542965 1 Sb s 28 -0.833377 1 Sb dxx - 31 -0.833377 1 Sb dyy 33 -0.833377 1 Sb dzz - 4 -0.661900 1 Sb s 3 -0.331758 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.128333D-01 - MO Center= 4.7D-15, 2.0D-14, 3.3D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.996224 1 Sb pz 17 0.966668 1 Sb py - 21 0.516951 1 Sb pz 20 0.501614 1 Sb py - 16 -0.492763 1 Sb px 15 -0.406373 1 Sb pz - 14 -0.394317 1 Sb py 19 -0.255700 1 Sb px - 13 0.201005 1 Sb px 12 0.179116 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.128333D-01 - MO Center= -1.7D-14, 7.2D-15, 2.8D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.368876 1 Sb px 19 0.710324 1 Sb px - 13 -0.558383 1 Sb px 17 0.513856 1 Sb py - 20 0.266645 1 Sb py 10 0.246117 1 Sb px - 14 -0.209609 1 Sb py 18 0.178477 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.128333D-01 - MO Center= 1.2D-14, 1.6D-14, -5.9D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -1.070237 1 Sb pz 17 0.985510 1 Sb py - 21 -0.555357 1 Sb pz 20 0.511391 1 Sb py - 15 0.436564 1 Sb pz 14 -0.402003 1 Sb py - 16 -0.230406 1 Sb px 12 -0.192423 1 Sb pz - 11 0.177190 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.334789D-01 - MO Center= 1.0D-15, 2.1D-15, 4.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.996941 1 Sb dzz 37 -0.763806 1 Sb dyy - 33 -0.302953 1 Sb dzz 31 0.232107 1 Sb dyy - 34 -0.233134 1 Sb dxx - - Vector 33 Occ=0.000000D+00 E= 3.334789D-01 - MO Center= 1.2D-15, -2.4D-14, 4.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.016568 1 Sb dxx 37 -0.710184 1 Sb dyy - 28 -0.308917 1 Sb dxx 39 -0.306384 1 Sb dzz - 31 0.215813 1 Sb dyy - - Vector 34 Occ=0.000000D+00 E= 3.334789D-01 - MO Center= 3.2D-15, -2.3D-15, 9.6D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.711356 1 Sb dxy 36 -0.547437 1 Sb dxz - 29 -0.520051 1 Sb dxy 38 0.186704 1 Sb dyz - 23 0.172780 1 Sb dxy 30 0.166357 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 3.334789D-01 - MO Center= -8.8D-16, -8.3D-15, 5.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.796648 1 Sb dyz 32 -0.545970 1 Sb dyz - 26 0.181391 1 Sb dyz 35 -0.171078 1 Sb dxy - - Vector 36 Occ=0.000000D+00 E= 3.334789D-01 - MO Center= -1.3D-15, 2.3D-16, 6.8D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.719745 1 Sb dxz 35 0.552520 1 Sb dxy - 30 -0.522601 1 Sb dxz 24 0.173627 1 Sb dxz - 29 -0.167901 1 Sb dxy - - Vector 37 Occ=0.000000D+00 E= 6.759875D-01 - MO Center= 1.2D-15, 1.4D-15, 1.4D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.464924 1 Sb s 34 -2.310992 1 Sb dxx - 37 -2.310992 1 Sb dyy 39 -2.310992 1 Sb dzz - 5 1.553419 1 Sb s 28 -1.233845 1 Sb dxx - 31 -1.233845 1 Sb dyy 33 -1.233845 1 Sb dzz - 4 -1.001189 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 8 9 10 - overlap 1.000 1.000 0.976 0.979 0.985 1.000 0.904 0.903 0.933 0.869 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 14 13 15 17 16 18 19 20 - overlap 0.866 0.993 0.983 0.980 1.000 0.892 0.886 0.989 0.799 0.796 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 26 29 27 28 26 25 - overlap 0.992 0.976 0.976 0.999 0.636 0.578 0.535 0.944 0.655 0.656 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 27 36 34 34 33 32 37 38 39 - overlap 0.735 0.802 0.627 0.774 0.814 0.814 0.944 0.999 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7533 (Exact = 3.7500) - - - Task times cpu: 37.1s wall: 37.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M08-HX Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1190.6 - Time prior to 1st pass: 1190.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6314.3903588799 -6.31D+03 1.20D-02 2.69D-02 1194.0 - 4.76D-03 2.15D-02 - d= 0,ls=0.0,diis 2 -6314.4078315078 -1.75D-02 3.89D-03 2.46D-03 1197.4 - 2.70D-03 9.36D-04 - d= 0,ls=0.0,diis 3 -6314.4096930575 -1.86D-03 2.00D-03 2.09D-04 1200.7 - 1.49D-03 1.17D-04 - d= 0,ls=0.0,diis 4 -6314.4100287630 -3.36D-04 4.75D-04 7.32D-06 1204.1 - 5.64D-04 1.12D-05 - d= 0,ls=0.0,diis 5 -6314.4100491104 -2.03D-05 5.82D-05 2.97D-07 1207.4 - 7.71D-05 2.30D-07 - d= 0,ls=0.0,diis 6 -6314.4100495287 -4.18D-07 2.71D-06 9.43D-10 1210.8 - 2.30D-06 4.12D-10 - - - Total DFT energy = -6314.410049528734 - One electron energy = -8693.124141651086 - Coulomb energy = 2544.104378584534 - Exchange-Corr. energy = -165.390286462182 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000056376 - - Total iterative time = 20.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.087643D+01 - MO Center= -1.5D-16, -5.4D-17, -3.8D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.988704 1 Sb dzz 22 -0.552234 1 Sb dxx - 25 -0.436470 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-6.153744D+00 - MO Center= -1.2D-16, -2.5D-16, 1.8D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.155318 1 Sb s 3 0.701888 1 Sb s - 2 -0.258260 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.529490D+00 - MO Center= 1.4D-16, 4.1D-16, 1.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.097592 1 Sb pz 12 -0.645865 1 Sb pz - 14 -0.410439 1 Sb py 11 0.241518 1 Sb py - 9 -0.188680 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.529490D+00 - MO Center= 1.5D-16, -3.8D-16, 1.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -0.826606 1 Sb py 13 0.788647 1 Sb px - 11 0.486406 1 Sb py 10 -0.464070 1 Sb px - 15 -0.267102 1 Sb pz 12 0.157173 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.529490D+00 - MO Center= 1.9D-16, -1.0D-16, -3.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.866720 1 Sb px 14 0.724464 1 Sb py - 10 -0.510011 1 Sb px 11 -0.426302 1 Sb py - 15 0.317070 1 Sb pz 12 -0.186576 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.749182D+00 - MO Center= -1.3D-16, 1.5D-16, -3.3D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.838839 1 Sb dxy 23 -0.672154 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.749182D+00 - MO Center= -1.5D-17, -2.6D-16, 2.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.838037 1 Sb dyz 26 -0.671861 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.749182D+00 - MO Center= -1.5D-16, -1.0D-16, 7.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.827958 1 Sb dxz 24 -0.668177 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.749182D+00 - MO Center= 9.1D-17, 6.6D-16, -3.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.048992 1 Sb dyy 33 -0.636968 1 Sb dzz - 28 -0.412025 1 Sb dxx 25 -0.383440 1 Sb dyy - 27 0.232832 1 Sb dzz 30 0.215950 1 Sb dxz - 22 0.150608 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.749182D+00 - MO Center= 2.1D-16, 7.2D-18, 2.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.980461 1 Sb dxx 33 -0.846338 1 Sb dzz - 22 -0.358390 1 Sb dxx 27 0.309363 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-6.999126D-01 - MO Center= -2.9D-15, -1.3D-16, -3.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.673067 1 Sb s 4 0.376804 1 Sb s - 6 0.320334 1 Sb s 3 0.218043 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.504781D-01 - MO Center= 2.7D-15, 4.2D-15, 2.6D-14, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.884562 1 Sb pz 15 -0.434417 1 Sb pz - 16 -0.236097 1 Sb px 21 -0.213455 1 Sb pz - 12 0.194186 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-3.504781D-01 - MO Center= -1.1D-14, 1.5D-15, 1.7D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.889353 1 Sb py 14 -0.436771 1 Sb py - 20 -0.214611 1 Sb py 16 0.207124 1 Sb px - 11 0.195238 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-3.504781D-01 - MO Center= -7.7D-15, 1.9D-16, 5.3D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.860048 1 Sb px 13 -0.422378 1 Sb px - 18 0.226716 1 Sb pz 17 -0.217353 1 Sb py - 19 -0.207539 1 Sb px 10 0.188805 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.838958D-01 - MO Center= -1.4D-13, -6.7D-14, -3.4D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.371960 1 Sb s 5 -1.880422 1 Sb s - 34 -1.403976 1 Sb dxx 37 -1.403976 1 Sb dyy - 39 -1.403976 1 Sb dzz 28 -0.531020 1 Sb dxx - 31 -0.531020 1 Sb dyy 33 -0.531020 1 Sb dzz - 4 -0.397368 1 Sb s 3 -0.341007 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.050859D-01 - MO Center= 2.7D-14, -2.0D-15, 9.8D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.250862 1 Sb pz 18 1.088358 1 Sb pz - 19 0.514659 1 Sb px 16 0.447798 1 Sb px - 15 -0.361681 1 Sb pz 12 0.154985 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.050859D-01 - MO Center= 1.3D-14, 8.1D-14, -5.0D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.345068 1 Sb py 17 1.170326 1 Sb py - 14 -0.388921 1 Sb py 11 0.166658 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.050859D-01 - MO Center= 1.1D-13, -1.0D-14, -4.5D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.244180 1 Sb px 16 1.082544 1 Sb px - 21 -0.511145 1 Sb pz 18 -0.444740 1 Sb pz - 13 -0.359749 1 Sb px 10 0.154158 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.072338D-01 - MO Center= -1.4D-15, -9.8D-16, -1.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.032380 1 Sb dyy 34 -0.644047 1 Sb dxx - 39 -0.388333 1 Sb dzz 31 -0.325389 1 Sb dyy - 28 0.202993 1 Sb dxx - - Vector 33 Occ=0.000000D+00 E= 3.072338D-01 - MO Center= 4.5D-15, -5.2D-15, -5.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.967821 1 Sb dzz 34 -0.820228 1 Sb dxx - 33 -0.305041 1 Sb dzz 28 0.258522 1 Sb dxx - - Vector 34 Occ=0.000000D+00 E= 3.072338D-01 - MO Center= -1.1D-15, -7.6D-16, 4.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.704444 1 Sb dyz 32 -0.537212 1 Sb dyz - 35 -0.528707 1 Sb dxy 36 -0.279370 1 Sb dxz - 26 0.178911 1 Sb dyz 29 0.166639 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.072338D-01 - MO Center= 6.9D-15, -1.2D-15, 1.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.726314 1 Sb dxy 29 -0.544105 1 Sb dxy - 38 0.512081 1 Sb dyz 23 0.181206 1 Sb dxy - 32 -0.161399 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 3.072338D-01 - MO Center= 4.3D-17, 2.3D-16, 6.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.778932 1 Sb dxz 30 -0.560690 1 Sb dxz - 38 0.308597 1 Sb dyz 24 0.186730 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 8.632927D-01 - MO Center= -2.7D-15, -3.7D-16, -2.2D-15, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.558675 1 Sb s 34 -2.579647 1 Sb dxx - 37 -2.579647 1 Sb dyy 39 -2.579647 1 Sb dzz - 28 -1.185007 1 Sb dxx 31 -1.185007 1 Sb dyy - 33 -1.185007 1 Sb dzz 5 1.064772 1 Sb s - 4 -0.772888 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.087306D+01 - MO Center= 4.6D-16, -5.4D-17, -1.2D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.941171 1 Sb dxx 27 -0.625300 1 Sb dzz - 26 0.441358 1 Sb dyz 25 -0.315871 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-6.138400D+00 - MO Center= -4.4D-17, -1.9D-16, -3.1D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.140588 1 Sb s 3 0.700551 1 Sb s - 2 -0.257935 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.511791D+00 - MO Center= -2.2D-17, -3.0D-16, 1.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.106730 1 Sb pz 12 -0.651347 1 Sb pz - 14 0.356030 1 Sb py 11 -0.209535 1 Sb py - 9 -0.190301 1 Sb pz 13 -0.157892 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-4.511791D+00 - MO Center= -5.8D-17, -7.6D-17, -1.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.115428 1 Sb py 11 -0.656466 1 Sb py - 15 -0.362764 1 Sb pz 12 0.213499 1 Sb pz - 8 -0.191797 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.511791D+00 - MO Center= 3.9D-16, 1.1D-16, 1.9D-18, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.162260 1 Sb px 10 -0.684028 1 Sb px - 7 -0.199849 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.736031D+00 - MO Center= 2.6D-16, -4.2D-17, 6.3D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.847970 1 Sb dxz 24 -0.675180 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.736031D+00 - MO Center= -5.4D-16, 2.6D-16, 3.9D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.845189 1 Sb dxy 23 -0.674164 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.736031D+00 - MO Center= 1.1D-17, 1.9D-16, 1.6D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.848524 1 Sb dyz 26 -0.675382 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.736031D+00 - MO Center= -5.0D-17, 3.4D-16, 5.1D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.048713 1 Sb dyy 33 -0.702767 1 Sb dzz - 25 -0.383161 1 Sb dyy 28 -0.345945 1 Sb dxx - 27 0.256765 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.736031D+00 - MO Center= 6.4D-17, -9.6D-17, 4.9D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.011312 1 Sb dxx 33 -0.805529 1 Sb dzz - 22 -0.369496 1 Sb dxx 27 0.294310 1 Sb dzz - 31 -0.205784 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-4.862806D-01 - MO Center= 1.1D-16, -6.5D-16, 1.2D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.586681 1 Sb s 6 0.567760 1 Sb s - 4 0.418454 1 Sb s 3 0.210328 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-3.653674D-02 - MO Center= -7.5D-15, -4.7D-15, 7.0D-16, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.618139 1 Sb px 20 0.470599 1 Sb py - 16 -0.246076 1 Sb px 17 -0.187342 1 Sb py - 13 0.184232 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-3.653674D-02 - MO Center= -2.0D-15, -2.7D-16, -1.1D-15, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.524173 1 Sb py 21 -0.505825 1 Sb pz - 19 -0.297323 1 Sb px 17 -0.208669 1 Sb py - 18 0.201365 1 Sb pz 14 0.156226 1 Sb py - 15 -0.150758 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-3.653674D-02 - MO Center= -1.8D-15, 4.8D-15, 3.4D-16, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.589661 1 Sb pz 19 -0.385383 1 Sb px - 20 0.350423 1 Sb py 18 -0.234740 1 Sb pz - 15 0.175745 1 Sb pz 16 0.153418 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.300644D-01 - MO Center= 7.6D-15, -8.9D-15, -3.5D-16, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.787303 1 Sb s 5 -1.790267 1 Sb s - 34 -1.611735 1 Sb dxx 37 -1.611735 1 Sb dyy - 39 -1.611735 1 Sb dzz 28 -0.649993 1 Sb dxx - 31 -0.649993 1 Sb dyy 33 -0.649993 1 Sb dzz - 4 -0.525071 1 Sb s 3 -0.350211 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.053726D-01 - MO Center= -9.8D-15, 1.3D-14, -7.9D-15, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.438253 1 Sb py 20 1.107141 1 Sb py - 14 -0.540550 1 Sb py 11 0.235258 1 Sb py - 16 -0.214079 1 Sb px 19 -0.164794 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.053726D-01 - MO Center= -3.8D-15, 1.9D-14, -2.8D-15, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.350713 1 Sb pz 21 1.039753 1 Sb pz - 16 0.548281 1 Sb px 15 -0.507649 1 Sb pz - 19 0.422056 1 Sb px 12 0.220939 1 Sb pz - 13 -0.206064 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.053726D-01 - MO Center= -8.0D-15, -1.7D-14, -1.2D-15, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.333741 1 Sb px 19 1.026689 1 Sb px - 18 -0.538496 1 Sb pz 13 -0.501270 1 Sb px - 21 -0.414524 1 Sb pz 17 0.237621 1 Sb py - 10 0.218163 1 Sb px 15 0.202387 1 Sb pz - 20 0.182916 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.940251D-01 - MO Center= 3.1D-15, -4.9D-15, -3.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.299755 1 Sb dxy 38 -1.211240 1 Sb dyz - 29 -0.390626 1 Sb dxy 32 0.364024 1 Sb dyz - 36 -0.326801 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 3.940251D-01 - MO Center= 6.2D-15, -1.6D-15, -4.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.774288 1 Sb dxz 30 -0.533241 1 Sb dxz - 38 -0.290553 1 Sb dyz 24 0.176665 1 Sb dxz - 35 0.175348 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 3.940251D-01 - MO Center= 1.5D-14, -1.9D-15, 1.9D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.308336 1 Sb dyz 35 1.242237 1 Sb dxy - 32 -0.393205 1 Sb dyz 29 -0.373340 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.940251D-01 - MO Center= -9.3D-17, 1.5D-15, 1.2D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.929548 1 Sb dzz 37 0.874374 1 Sb dyy - 33 0.279365 1 Sb dzz 31 -0.262783 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 3.940251D-01 - MO Center= 3.3D-15, 5.5D-16, -1.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.041494 1 Sb dxx 37 -0.568529 1 Sb dyy - 39 -0.472965 1 Sb dzz 28 -0.313009 1 Sb dxx - 31 0.170865 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 8.644660D-01 - MO Center= 6.2D-17, 1.2D-16, 1.3D-17, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.147191 1 Sb s 34 -2.479312 1 Sb dxx - 37 -2.479312 1 Sb dyy 39 -2.479312 1 Sb dzz - 5 1.236837 1 Sb s 28 -1.183730 1 Sb dxx - 31 -1.183730 1 Sb dyy 33 -1.183730 1 Sb dzz - 4 -0.820236 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 9 7 7 11 - overlap 1.000 1.000 0.732 0.776 0.935 1.000 0.872 0.688 0.726 0.890 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 10 13 13 15 16 17 18 20 21 - overlap 0.783 0.771 0.707 0.698 1.000 0.783 0.615 0.804 0.993 0.991 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 22 23 24 27 25 26 28 30 29 - overlap 0.991 0.989 0.995 0.999 0.761 0.694 0.606 0.996 0.901 0.868 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 35 36 32 34 33 37 38 39 - overlap 0.868 0.753 0.753 0.815 0.858 0.943 0.997 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7526 (Exact = 3.7500) - - - Task times cpu: 22.1s wall: 22.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M08-SO Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1212.7 - Time prior to 1st pass: 1212.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6314.7821060506 -6.31D+03 1.15D-02 2.69D-02 1216.1 - 4.30D-03 2.08D-02 - d= 0,ls=0.0,diis 2 -6314.7986507352 -1.65D-02 3.35D-03 2.01D-03 1219.4 - 1.85D-03 6.45D-04 - d= 0,ls=0.0,diis 3 -6314.7999912402 -1.34D-03 1.65D-03 1.57D-04 1222.8 - 1.17D-03 7.22D-05 - d= 0,ls=0.0,diis 4 -6314.8002251008 -2.34D-04 4.34D-04 6.19D-06 1226.2 - 5.54D-04 9.48D-06 - d= 0,ls=0.0,diis 5 -6314.8002427465 -1.76D-05 5.63D-05 2.44D-07 1229.5 - 1.10D-04 3.01D-07 - d= 0,ls=0.0,diis 6 -6314.8002432289 -4.82D-07 2.65D-06 7.20D-10 1232.9 - 2.81D-06 2.89D-10 - - - Total DFT energy = -6314.800243228876 - One electron energy = -8693.396222982896 - Coulomb energy = 2544.376860343590 - Exchange-Corr. energy = -165.780880589571 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000058414 - - Total iterative time = 20.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.088441D+01 - MO Center= -1.1D-16, -1.3D-17, -9.1D-18, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.910099 1 Sb dzz 22 -0.793398 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-6.164572D+00 - MO Center= -2.1D-16, -6.2D-17, 2.2D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.160391 1 Sb s 3 0.701772 1 Sb s - 2 -0.258288 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.537336D+00 - MO Center= 1.1D-16, -1.9D-17, -3.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.170851 1 Sb pz 12 -0.689214 1 Sb pz - 9 -0.201360 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.537336D+00 - MO Center= -6.9D-16, 2.7D-16, 1.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.169735 1 Sb px 10 -0.688557 1 Sb px - 7 -0.201168 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.537336D+00 - MO Center= 1.3D-16, -5.8D-16, -3.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.171240 1 Sb py 11 -0.689443 1 Sb py - 8 -0.201427 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.754727D+00 - MO Center= -2.5D-16, -2.6D-16, 1.8D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.830975 1 Sb dxy 23 -0.669457 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.754727D+00 - MO Center= 2.5D-16, -1.2D-16, -2.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.719034 1 Sb dxz 32 -0.639837 1 Sb dyz - 24 -0.628528 1 Sb dxz 26 0.233943 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.754727D+00 - MO Center= -1.5D-16, -2.2D-16, 6.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.711516 1 Sb dyz 30 0.656163 1 Sb dxz - 26 -0.625779 1 Sb dyz 24 -0.239912 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.754727D+00 - MO Center= -5.7D-18, 7.4D-16, -1.0D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.033845 1 Sb dyy 33 -0.698223 1 Sb dzz - 25 -0.378003 1 Sb dyy 28 -0.335621 1 Sb dxx - 27 0.255290 1 Sb dzz 32 -0.186354 1 Sb dyz - - Vector 23 Occ=1.000000D+00 E=-1.754727D+00 - MO Center= 1.5D-15, -1.5D-16, 8.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.002715 1 Sb dxx 33 -0.802282 1 Sb dzz - 22 -0.366621 1 Sb dxx 27 0.293337 1 Sb dzz - 31 -0.200433 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-7.038121D-01 - MO Center= -1.0D-15, -1.9D-16, -1.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.676662 1 Sb s 6 0.400922 1 Sb s - 4 0.390152 1 Sb s 3 0.220608 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.486964D-01 - MO Center= -1.5D-15, 7.8D-15, -4.1D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.908251 1 Sb pz 15 -0.448026 1 Sb pz - 21 -0.223979 1 Sb pz 12 0.200502 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-3.486964D-01 - MO Center= -2.1D-15, 4.7D-16, -3.7D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.868171 1 Sb py 14 -0.428255 1 Sb py - 16 -0.267055 1 Sb px 20 -0.214095 1 Sb py - 11 0.191654 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-3.486964D-01 - MO Center= 2.1D-15, 5.1D-17, -3.3D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.871459 1 Sb px 13 -0.429877 1 Sb px - 17 0.269111 1 Sb py 19 -0.214906 1 Sb px - 10 0.192380 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.825272D-01 - MO Center= 5.7D-13, 1.0D-13, -2.4D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.232671 1 Sb s 5 -1.904926 1 Sb s - 34 -1.339892 1 Sb dxx 37 -1.339892 1 Sb dyy - 39 -1.339892 1 Sb dzz 28 -0.503244 1 Sb dxx - 31 -0.503244 1 Sb dyy 33 -0.503244 1 Sb dzz - 4 -0.381972 1 Sb s 3 -0.342001 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.099442D-01 - MO Center= 1.1D-14, -4.4D-14, 3.3D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.210665 1 Sb pz 18 1.056318 1 Sb pz - 20 0.461182 1 Sb py 17 0.402386 1 Sb py - 19 0.386527 1 Sb px 15 -0.352364 1 Sb pz - 16 0.337248 1 Sb px 12 0.151172 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.099442D-01 - MO Center= 2.2D-14, -6.1D-14, 4.5D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.265366 1 Sb py 17 1.104045 1 Sb py - 21 -0.399202 1 Sb pz 14 -0.368285 1 Sb py - 18 -0.348307 1 Sb pz 19 -0.259400 1 Sb px - 16 -0.226329 1 Sb px 11 0.158003 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.099442D-01 - MO Center= -5.8D-13, -5.6D-14, 2.2D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.269295 1 Sb px 16 1.107473 1 Sb px - 21 -0.450255 1 Sb pz 18 -0.392852 1 Sb pz - 13 -0.369428 1 Sb px 10 0.158493 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.168852D-01 - MO Center= -2.9D-15, -2.7D-16, -6.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.749966 1 Sb dxz 30 -0.553882 1 Sb dxz - 38 0.434512 1 Sb dyz 24 0.184561 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 3.168852D-01 - MO Center= 3.1D-15, 3.6D-15, -4.6D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.716883 1 Sb dxy 29 -0.543411 1 Sb dxy - 38 -0.510942 1 Sb dyz 36 0.232372 1 Sb dxz - 23 0.181072 1 Sb dxy 32 0.161718 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 3.168852D-01 - MO Center= -4.3D-15, 4.9D-14, -2.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.677155 1 Sb dyz 35 0.550892 1 Sb dxy - 32 -0.530836 1 Sb dyz 36 -0.382576 1 Sb dxz - 26 0.176882 1 Sb dyz 29 -0.174363 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.168852D-01 - MO Center= -1.9D-15, 2.2D-16, -7.6D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.042747 1 Sb dyy 34 -0.534946 1 Sb dxx - 39 -0.507801 1 Sb dzz 31 -0.330040 1 Sb dyy - 28 0.169316 1 Sb dxx 33 0.160724 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 3.168852D-01 - MO Center= -4.3D-15, -9.0D-18, -1.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.910890 1 Sb dzz 34 0.895211 1 Sb dxx - 33 0.288306 1 Sb dzz 28 -0.283343 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 8.534004D-01 - MO Center= -2.2D-15, -7.6D-16, 9.4D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.691859 1 Sb s 34 -2.618677 1 Sb dxx - 37 -2.618677 1 Sb dyy 39 -2.618677 1 Sb dzz - 28 -1.208042 1 Sb dxx 31 -1.208042 1 Sb dyy - 33 -1.208042 1 Sb dzz 5 1.016287 1 Sb s - 4 -0.806963 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.088106D+01 - MO Center= -1.6D-16, -1.2D-17, -4.2D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.967809 1 Sb dxx 27 -0.673422 1 Sb dzz - 25 -0.294387 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-6.149474D+00 - MO Center= 8.5D-17, -8.9D-17, 1.3D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.146131 1 Sb s 3 0.700466 1 Sb s - 2 -0.257974 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.519641D+00 - MO Center= 5.6D-16, -1.7D-16, 3.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.154897 1 Sb pz 12 -0.679939 1 Sb pz - 9 -0.198670 1 Sb pz 14 0.164236 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.519641D+00 - MO Center= 6.6D-16, 3.2D-17, 7.9D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.911797 1 Sb py 13 -0.734756 1 Sb px - 11 -0.536815 1 Sb py 10 0.432583 1 Sb px - 8 -0.156851 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.519641D+00 - MO Center= 4.0D-17, 3.8D-16, -9.9D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.906032 1 Sb px 14 0.718318 1 Sb py - 10 -0.533421 1 Sb px 11 -0.422905 1 Sb py - 15 -0.193528 1 Sb pz 7 -0.155859 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.741668D+00 - MO Center= 2.6D-17, 3.2D-16, 1.4D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.597053 1 Sb dxy 30 0.850617 1 Sb dxz - 23 -0.583660 1 Sb dxy 24 -0.310867 1 Sb dxz - 28 -0.189033 1 Sb dxx 31 0.189089 1 Sb dyy - - Vector 20 Occ=1.000000D+00 E=-1.741668D+00 - MO Center= 2.9D-17, -2.4D-17, 1.8D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.634040 1 Sb dxz 29 -0.813774 1 Sb dxy - 24 -0.597178 1 Sb dxz 23 0.297403 1 Sb dxy - 31 -0.156797 1 Sb dyy - - Vector 21 Occ=1.000000D+00 E=-1.741668D+00 - MO Center= 2.8D-16, -8.8D-16, -1.2D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.015192 1 Sb dyy 33 -0.687883 1 Sb dzz - 25 -0.371013 1 Sb dyy 29 -0.364049 1 Sb dxy - 28 -0.327309 1 Sb dxx 27 0.251394 1 Sb dzz - 32 0.242694 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.741668D+00 - MO Center= 6.7D-19, 1.2D-16, 6.4D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.818339 1 Sb dyz 26 -0.664532 1 Sb dyz - 33 0.178539 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.741668D+00 - MO Center= 1.2D-16, -3.0D-16, -5.6D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.991183 1 Sb dxx 33 -0.796956 1 Sb dzz - 22 -0.362239 1 Sb dxx 27 0.291256 1 Sb dzz - 29 0.280432 1 Sb dxy 31 -0.194227 1 Sb dyy - 32 0.191134 1 Sb dyz - - Vector 24 Occ=1.000000D+00 E=-4.908192D-01 - MO Center= -5.1D-16, -1.2D-15, 5.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.626166 1 Sb s 6 0.563581 1 Sb s - 4 0.437347 1 Sb s 3 0.219072 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.720298D-02 - MO Center= 4.5D-16, -7.0D-16, 3.3D-16, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.670700 1 Sb pz 18 -0.395749 1 Sb pz - 15 0.260453 1 Sb pz 20 -0.187224 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-1.720298D-02 - MO Center= -9.6D-15, 1.1D-15, 9.5D-16, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.679725 1 Sb py 17 -0.401074 1 Sb py - 14 0.263958 1 Sb py 21 0.185189 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-1.720298D-02 - MO Center= -6.0D-16, -1.4D-16, 2.0D-15, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.695792 1 Sb px 16 -0.410554 1 Sb px - 13 0.270197 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.637647D-01 - MO Center= -5.6D-14, -3.7D-13, -1.3D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.577299 1 Sb s 5 -1.832892 1 Sb s - 34 -1.506842 1 Sb dxx 37 -1.506842 1 Sb dyy - 39 -1.506842 1 Sb dzz 28 -0.597550 1 Sb dxx - 31 -0.597550 1 Sb dyy 33 -0.597550 1 Sb dzz - 4 -0.477327 1 Sb s 3 -0.347770 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.275127D-01 - MO Center= 1.0D-14, -1.2D-14, 8.0D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.403436 1 Sb pz 21 1.151921 1 Sb pz - 15 -0.520880 1 Sb pz 12 0.226538 1 Sb pz - 17 -0.205030 1 Sb py 16 0.196731 1 Sb px - 20 -0.168286 1 Sb py 19 0.161474 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.275127D-01 - MO Center= 6.9D-14, 5.2D-15, -1.1D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.415794 1 Sb px 19 1.162064 1 Sb px - 13 -0.525466 1 Sb px 10 0.228533 1 Sb px - 18 -0.181934 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 2.275127D-01 - MO Center= -2.2D-14, 3.9D-13, 6.0D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.412634 1 Sb py 20 1.159470 1 Sb py - 14 -0.524293 1 Sb py 11 0.228023 1 Sb py - 18 0.218267 1 Sb pz 21 0.179150 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 4.087723D-01 - MO Center= -4.8D-16, 4.1D-16, 3.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.562739 1 Sb dxy 36 -0.827047 1 Sb dxz - 29 -0.471959 1 Sb dxy 38 -0.370301 1 Sb dyz - 30 0.249774 1 Sb dxz 23 0.156458 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 4.087723D-01 - MO Center= 9.0D-15, 1.8D-16, 3.9D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.595017 1 Sb dxz 35 0.847908 1 Sb dxy - 30 -0.481707 1 Sb dxz 29 -0.256074 1 Sb dxy - 24 0.159690 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 4.087723D-01 - MO Center= -4.3D-16, -1.5D-15, -3.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.768023 1 Sb dyz 32 -0.533956 1 Sb dyz - 35 0.319657 1 Sb dxy 36 -0.187607 1 Sb dxz - 26 0.177011 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 4.087723D-01 - MO Center= 1.2D-17, -1.9D-15, 2.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.946826 1 Sb dyy 39 -0.852176 1 Sb dzz - 31 -0.285948 1 Sb dyy 33 0.257363 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 4.087723D-01 - MO Center= -6.2D-17, -1.0D-15, -8.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.038654 1 Sb dxx 39 -0.601297 1 Sb dzz - 37 -0.437357 1 Sb dyy 28 -0.313681 1 Sb dxx - 33 0.181596 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 8.628335D-01 - MO Center= -1.1D-15, -5.7D-15, -1.8D-15, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.369595 1 Sb s 34 -2.542544 1 Sb dxx - 37 -2.542544 1 Sb dyy 39 -2.542544 1 Sb dzz - 28 -1.205752 1 Sb dxx 31 -1.205752 1 Sb dyy - 33 -1.205752 1 Sb dzz 5 1.148642 1 Sb s - 4 -0.842954 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 7 8 7 10 - overlap 1.000 1.000 0.788 0.829 0.958 1.000 0.630 0.772 0.764 0.691 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 10 13 14 15 16 18 17 19 20 - overlap 0.745 0.702 0.912 0.905 1.000 0.988 0.753 0.749 0.816 0.832 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 21 23 24 25 26 27 28 29 31 - overlap 0.931 0.934 0.979 1.000 0.855 0.821 0.876 0.998 0.808 0.828 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 33 32 34 35 36 37 38 39 - overlap 0.909 0.830 0.821 0.985 0.901 0.901 0.998 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7516 (Exact = 3.7500) - - - Task times cpu: 22.1s wall: 22.1s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1234.8 - Time prior to 1st pass: 1234.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.6646234144 -6.32D+03 1.54D-02 2.82D-02 1238.2 - 8.27D-03 5.51D-03 - d= 0,ls=0.0,diis 2 -6315.6920092047 -2.74D-02 5.71D-03 4.03D-03 1241.6 - 1.63D-03 6.29D-04 - d= 0,ls=0.0,diis 3 -6315.6951166166 -3.11D-03 2.22D-03 2.81D-04 1244.9 - 1.21D-03 3.75D-05 - d= 0,ls=0.0,diis 4 -6315.6954388260 -3.22D-04 3.30D-04 8.00D-06 1248.3 - 5.14D-04 5.66D-06 - d= 0,ls=0.0,diis 5 -6315.6954511759 -1.23D-05 5.67D-05 1.76D-07 1251.6 - 6.36D-05 2.62D-07 - d= 0,ls=0.0,diis 6 -6315.6954515153 -3.39D-07 1.42D-06 5.70D-10 1255.0 - 4.64D-06 3.78D-09 - - - Total DFT energy = -6315.695451515268 - One electron energy = -8693.855518441842 - Coulomb energy = 2544.836264972211 - Exchange-Corr. energy = -166.676198045637 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000034741 - - Total iterative time = 20.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.089624D+01 - MO Center= -1.8D-16, 6.0D-17, -1.9D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.959311 1 Sb dzz 22 -0.694366 1 Sb dxx - 25 -0.264945 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-6.132808D+00 - MO Center= 6.4D-17, -2.7D-16, 1.2D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.194372 1 Sb s 3 0.701137 1 Sb s - 2 -0.260408 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.513998D+00 - MO Center= 1.1D-16, 1.8D-16, 1.4D-18, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.165504 1 Sb pz 12 -0.687696 1 Sb pz - 9 -0.201109 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.513998D+00 - MO Center= 4.0D-16, 5.5D-17, -1.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.164656 1 Sb py 11 -0.687195 1 Sb py - 8 -0.200962 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.513998D+00 - MO Center= -1.0D-16, 3.3D-16, 6.4D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.168692 1 Sb px 10 -0.689577 1 Sb px - 7 -0.201659 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.740159D+00 - MO Center= -5.0D-16, -2.2D-15, 2.1D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.809829 1 Sb dyz 26 -0.662977 1 Sb dyz - 29 -0.284723 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.740159D+00 - MO Center= -8.3D-16, -1.8D-16, -8.8D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.810972 1 Sb dxy 23 -0.663396 1 Sb dxy - 32 0.293557 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.740159D+00 - MO Center= -4.6D-16, 2.9D-17, -1.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.826603 1 Sb dxz 24 -0.669122 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.740159D+00 - MO Center= 1.3D-17, -3.3D-18, -4.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.920525 1 Sb dxx 33 -0.915345 1 Sb dzz - 22 -0.337207 1 Sb dxx 27 0.335310 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.740159D+00 - MO Center= 1.1D-16, -1.5D-17, -2.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.061021 1 Sb dyy 33 -0.534968 1 Sb dzz - 28 -0.526054 1 Sb dxx 25 -0.388674 1 Sb dyy - 27 0.195969 1 Sb dzz 22 0.192704 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-7.528186D-01 - MO Center= 2.2D-16, -5.5D-16, 1.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.678348 1 Sb s 4 0.453313 1 Sb s - 6 0.256976 1 Sb s 3 0.231658 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.776591D-01 - MO Center= 1.6D-15, -5.4D-15, -3.9D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.945481 1 Sb py 14 -0.463285 1 Sb py - 11 0.207972 1 Sb py 20 -0.171487 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-3.776591D-01 - MO Center= -5.5D-15, -1.8D-15, 4.0D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.915125 1 Sb pz 15 -0.448410 1 Sb pz - 16 0.250471 1 Sb px 12 0.201294 1 Sb pz - 21 -0.165981 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-3.776591D-01 - MO Center= -4.4D-15, 7.2D-16, 2.5D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.921755 1 Sb px 13 -0.451659 1 Sb px - 18 -0.241969 1 Sb pz 10 0.202753 1 Sb px - 19 -0.167184 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 2.003533D-01 - MO Center= 1.0D-13, 4.6D-14, 1.1D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.362348 1 Sb s 5 -1.839909 1 Sb s - 34 -1.399826 1 Sb dxx 37 -1.399826 1 Sb dyy - 39 -1.399826 1 Sb dzz 28 -0.567626 1 Sb dxx - 31 -0.567626 1 Sb dyy 33 -0.567626 1 Sb dzz - 4 -0.464738 1 Sb s 3 -0.344287 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.186269D-01 - MO Center= -1.2D-14, 2.1D-14, 7.4D-14, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.090675 1 Sb pz 18 0.917871 1 Sb pz - 20 -0.805325 1 Sb py 17 -0.677731 1 Sb py - 15 -0.303042 1 Sb pz 14 0.223758 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.186269D-01 - MO Center= -2.4D-14, 2.5D-14, 2.6D-14, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.970222 1 Sb px 16 0.816502 1 Sb px - 20 -0.806865 1 Sb py 17 -0.679028 1 Sb py - 21 -0.505924 1 Sb pz 18 -0.425767 1 Sb pz - 13 -0.269574 1 Sb px 14 0.224186 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.186269D-01 - MO Center= -7.1D-14, -5.6D-14, -4.9D-14, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.946990 1 Sb px 16 0.796951 1 Sb px - 20 0.740770 1 Sb py 21 0.634657 1 Sb pz - 17 0.623405 1 Sb py 18 0.534104 1 Sb pz - 13 -0.263119 1 Sb px 14 -0.205821 1 Sb py - 15 -0.176338 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.252491D-01 - MO Center= -8.9D-15, 9.6D-15, -2.8D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.040422 1 Sb dxx 39 -0.580166 1 Sb dzz - 37 -0.460257 1 Sb dyy 28 -0.338190 1 Sb dxx - 33 0.188583 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 3.252491D-01 - MO Center= 9.3D-16, -1.7D-14, -4.4D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.935647 1 Sb dyy 39 -0.866418 1 Sb dzz - 31 -0.304133 1 Sb dyy 33 0.281630 1 Sb dzz - - Vector 34 Occ=0.000000D+00 E= 3.252491D-01 - MO Center= -7.3D-15, -8.7D-15, 3.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.611714 1 Sb dxy 38 -0.764232 1 Sb dyz - 29 -0.523889 1 Sb dxy 36 -0.283095 1 Sb dxz - 32 0.248414 1 Sb dyz 23 0.175293 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.252491D-01 - MO Center= 2.5D-14, 2.0D-15, -5.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.750783 1 Sb dxz 30 -0.569094 1 Sb dxz - 35 0.399095 1 Sb dxy 38 0.193123 1 Sb dyz - 24 0.190419 1 Sb dxz - - Vector 36 Occ=0.000000D+00 E= 3.252491D-01 - MO Center= 5.9D-15, -1.4D-14, 6.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.624951 1 Sb dyz 35 0.710575 1 Sb dxy - 32 -0.528192 1 Sb dyz 36 -0.341220 1 Sb dxz - 29 -0.230973 1 Sb dxy 26 0.176733 1 Sb dyz - - Vector 37 Occ=0.000000D+00 E= 9.055903D-01 - MO Center= 3.9D-16, 5.6D-16, 3.4D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.542586 1 Sb s 34 -2.558478 1 Sb dxx - 37 -2.558478 1 Sb dyy 39 -2.558478 1 Sb dzz - 28 -1.099126 1 Sb dxx 31 -1.099126 1 Sb dyy - 33 -1.099126 1 Sb dzz 5 0.970877 1 Sb s - 4 -0.620710 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.089258D+01 - MO Center= 4.0D-17, 1.3D-17, 3.3D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 -0.884911 1 Sb dzz 22 0.823981 1 Sb dxx - 23 0.180547 1 Sb dxy - - Vector 15 Occ=1.000000D+00 E=-6.116034D+00 - MO Center= 2.9D-16, -1.8D-16, 1.3D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.178686 1 Sb s 3 0.699744 1 Sb s - 2 -0.260075 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.494342D+00 - MO Center= 5.9D-16, -2.6D-16, -5.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.165656 1 Sb pz 12 -0.687904 1 Sb pz - 9 -0.201192 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.494342D+00 - MO Center= 1.3D-16, 1.1D-15, 3.9D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.135834 1 Sb py 11 -0.670304 1 Sb py - 13 -0.269331 1 Sb px 8 -0.196044 1 Sb py - 10 0.158944 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.494342D+00 - MO Center= -3.2D-16, -6.7D-17, -5.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.135998 1 Sb px 10 -0.670401 1 Sb px - 14 0.273891 1 Sb py 7 -0.196073 1 Sb px - 11 -0.161635 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.725085D+00 - MO Center= 1.2D-17, 3.0D-16, 2.6D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.384006 1 Sb dyz 29 1.211596 1 Sb dxy - 26 -0.506733 1 Sb dyz 23 -0.443608 1 Sb dxy - 30 -0.166382 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.725085D+00 - MO Center= 9.9D-18, 2.4D-16, 6.4D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.299200 1 Sb dxy 32 -1.200916 1 Sb dyz - 30 -0.530482 1 Sb dxz 23 -0.475683 1 Sb dxy - 26 0.439697 1 Sb dyz 24 0.194228 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.725085D+00 - MO Center= -3.4D-16, 9.8D-17, 3.5D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.753203 1 Sb dxz 24 -0.641909 1 Sb dxz - 29 0.503906 1 Sb dxy 32 -0.229455 1 Sb dyz - 23 -0.184498 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.725085D+00 - MO Center= 2.3D-16, -8.2D-18, -2.3D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.022558 1 Sb dzz 28 -0.758998 1 Sb dxx - 27 -0.374394 1 Sb dzz 22 0.277896 1 Sb dxx - 31 -0.263560 1 Sb dyy 30 0.163409 1 Sb dxz - - Vector 23 Occ=1.000000D+00 E=-1.725085D+00 - MO Center= -1.1D-16, -1.3D-16, 5.4D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.032008 1 Sb dyy 28 -0.747189 1 Sb dxx - 25 -0.377854 1 Sb dyy 33 -0.284819 1 Sb dzz - 22 0.273572 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-5.284159D-01 - MO Center= 2.4D-15, 1.5D-17, -5.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.622244 1 Sb s 4 0.504449 1 Sb s - 6 0.417147 1 Sb s 3 0.229818 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-3.000937D-02 - MO Center= -1.1D-15, -5.7D-17, 1.5D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.446565 1 Sb px 20 -0.429916 1 Sb py - 16 -0.319536 1 Sb px 17 0.307623 1 Sb py - 21 0.223079 1 Sb pz 13 0.201515 1 Sb px - 14 -0.194001 1 Sb py 18 -0.159622 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-3.000937D-02 - MO Center= -1.1D-16, -2.7D-15, -1.0D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.460649 1 Sb pz 20 0.432553 1 Sb py - 18 -0.329614 1 Sb pz 17 -0.309510 1 Sb py - 15 0.207870 1 Sb pz 14 0.195192 1 Sb py - 19 0.186312 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-3.000937D-02 - MO Center= 3.5D-16, -2.2D-16, -1.6D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.447079 1 Sb px 21 -0.414789 1 Sb pz - 16 -0.319904 1 Sb px 18 0.296800 1 Sb pz - 20 0.249163 1 Sb py 13 0.201746 1 Sb px - 15 -0.187176 1 Sb pz 17 -0.178287 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.659266D-01 - MO Center= -2.9D-15, -4.4D-15, 1.1D-15, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.767891 1 Sb s 5 -1.748744 1 Sb s - 34 -1.597462 1 Sb dxx 37 -1.597462 1 Sb dyy - 39 -1.597462 1 Sb dzz 28 -0.680615 1 Sb dxx - 31 -0.680615 1 Sb dyy 33 -0.680615 1 Sb dzz - 4 -0.578691 1 Sb s 3 -0.350218 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.157393D-01 - MO Center= -1.0D-15, 2.0D-15, 1.8D-16, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.294209 1 Sb py 20 1.099502 1 Sb py - 16 -0.547538 1 Sb px 14 -0.478728 1 Sb py - 19 -0.465164 1 Sb px 11 0.208753 1 Sb py - 13 0.202534 1 Sb px 18 0.162727 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.157393D-01 - MO Center= 2.2D-15, 8.6D-16, -3.9D-16, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.086331 1 Sb px 19 0.922898 1 Sb px - 18 0.833842 1 Sb pz 21 0.708395 1 Sb pz - 13 -0.401834 1 Sb px 17 0.354748 1 Sb py - 15 -0.308438 1 Sb pz 20 0.301378 1 Sb py - 10 0.175223 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.157393D-01 - MO Center= 1.4D-15, 1.2D-15, -3.8D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.131142 1 Sb pz 21 0.960967 1 Sb pz - 16 -0.722039 1 Sb px 19 -0.613412 1 Sb px - 17 -0.447696 1 Sb py 15 -0.418409 1 Sb pz - 20 -0.380342 1 Sb py 13 0.267082 1 Sb px - 12 0.182451 1 Sb pz 14 0.165602 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 4.239678D-01 - MO Center= -8.3D-16, 1.1D-15, 2.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.994635 1 Sb dxx 37 -0.768991 1 Sb dyy - 28 -0.307615 1 Sb dxx 31 0.237829 1 Sb dyy - 39 -0.225644 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 4.239678D-01 - MO Center= 1.4D-15, -1.7D-15, -4.5D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.018213 1 Sb dzz 37 -0.704523 1 Sb dyy - 33 -0.314908 1 Sb dzz 34 -0.313690 1 Sb dxx - 31 0.217891 1 Sb dyy - - Vector 34 Occ=0.000000D+00 E= 4.239678D-01 - MO Center= -1.4D-15, -6.9D-16, 8.5D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.656022 1 Sb dxz 38 0.718738 1 Sb dyz - 30 -0.512166 1 Sb dxz 32 -0.222288 1 Sb dyz - 24 0.170465 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 4.239678D-01 - MO Center= -2.0D-16, 2.2D-15, 7.2D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.609713 1 Sb dyz 36 -0.680913 1 Sb dxz - 32 -0.497843 1 Sb dyz 35 0.456432 1 Sb dxy - 30 0.210589 1 Sb dxz 26 0.165698 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 4.239678D-01 - MO Center= 1.0D-15, 2.5D-15, 2.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.746591 1 Sb dxy 29 -0.540176 1 Sb dxy - 38 -0.394167 1 Sb dyz 36 0.238929 1 Sb dxz - 23 0.179788 1 Sb dxy - - Vector 37 Occ=0.000000D+00 E= 9.189037D-01 - MO Center= 4.4D-16, -5.6D-16, -1.1D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.149875 1 Sb s 34 -2.462024 1 Sb dxx - 37 -2.462024 1 Sb dyy 39 -2.462024 1 Sb dzz - 5 1.124093 1 Sb s 28 -1.089077 1 Sb dxx - 31 -1.089077 1 Sb dyy 33 -1.089077 1 Sb dzz - 4 -0.650795 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 9 8 10 - overlap 1.000 1.000 0.825 0.967 0.824 1.000 0.687 0.681 0.777 0.669 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 20 19 - overlap 0.812 0.845 0.974 0.968 1.000 0.986 0.970 0.979 0.772 0.771 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 31 29 - overlap 0.967 0.957 0.966 1.000 0.615 0.768 0.728 0.997 0.807 0.802 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 32 33 36 34 35 37 38 39 - overlap 0.881 0.932 0.931 0.934 0.923 0.972 0.997 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7518 (Exact = 3.7500) - - - Task times cpu: 22.1s wall: 22.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11-L Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1257.0 - Time prior to 1st pass: 1257.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6313.6799813048 -6.31D+03 1.47D-02 4.57D-02 1260.3 - 9.77D-03 2.98D-02 - d= 0,ls=0.0,diis 2 -6313.7070091794 -2.70D-02 5.74D-03 4.17D-03 1263.7 - 2.07D-03 8.80D-04 - d= 0,ls=0.0,diis 3 -6313.7099638558 -2.95D-03 2.16D-03 2.95D-04 1267.0 - 8.62D-04 4.98D-05 - d= 0,ls=0.0,diis 4 -6313.7102837096 -3.20D-04 4.51D-04 1.16D-05 1270.4 - 5.68D-04 7.47D-06 - d= 0,ls=0.0,diis 5 -6313.7103026877 -1.90D-05 7.57D-05 4.14D-07 1273.7 - 1.26D-04 4.10D-07 - d= 0,ls=0.0,diis 6 -6313.7103034265 -7.39D-07 4.58D-06 6.88D-10 1277.1 - 6.53D-06 8.36D-09 - - - Total DFT energy = -6313.710303426513 - One electron energy = -8693.743738683184 - Coulomb energy = 2544.737103119779 - Exchange-Corr. energy = -164.703667863107 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000039900 - - Total iterative time = 20.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.090549D+01 - MO Center= -1.1D-16, -1.8D-17, -2.8D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.991507 1 Sb dzz 25 -0.554918 1 Sb dyy - 22 -0.436588 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-6.193805D+00 - MO Center= 6.8D-16, 1.9D-16, -1.8D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.144582 1 Sb s 3 0.702381 1 Sb s - 2 -0.257596 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.556396D+00 - MO Center= -3.2D-16, 2.8D-16, -2.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.050426 1 Sb pz 12 -0.618473 1 Sb pz - 13 -0.511030 1 Sb px 10 0.300886 1 Sb px - 9 -0.180750 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.556396D+00 - MO Center= -5.0D-16, 5.2D-16, -1.9D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.051779 1 Sb px 10 -0.619269 1 Sb px - 15 0.516199 1 Sb pz 12 -0.303929 1 Sb pz - 7 -0.180983 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.556396D+00 - MO Center= 3.9D-16, 4.5D-16, -2.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.167207 1 Sb py 11 -0.687231 1 Sb py - 8 -0.200845 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.754233D+00 - MO Center= -1.2D-17, -5.8D-17, -3.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.816424 1 Sb dxz 24 -0.664721 1 Sb dxz - 29 0.294333 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.754233D+00 - MO Center= -2.0D-16, -3.8D-16, 7.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.817371 1 Sb dxy 23 -0.665067 1 Sb dxy - 30 -0.291283 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.754233D+00 - MO Center= -3.5D-18, -3.5D-16, -5.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.838553 1 Sb dyz 26 -0.672819 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.754233D+00 - MO Center= 7.8D-17, -5.1D-17, -3.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.060329 1 Sb dyy 33 -0.598128 1 Sb dzz - 28 -0.462200 1 Sb dxx 25 -0.388028 1 Sb dyy - 27 0.218885 1 Sb dzz 22 0.169142 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.754233D+00 - MO Center= 4.6D-16, 4.5D-18, 5.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.957713 1 Sb dxx 33 -0.879265 1 Sb dzz - 22 -0.350475 1 Sb dxx 27 0.321767 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-7.228437D-01 - MO Center= 2.0D-17, -2.2D-15, -2.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.684096 1 Sb s 4 0.363591 1 Sb s - 6 0.230243 1 Sb s 3 0.218603 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.689709D-01 - MO Center= 6.7D-15, 4.1D-15, 1.5D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.940014 1 Sb pz 15 -0.458088 1 Sb pz - 12 0.204788 1 Sb pz 21 -0.184708 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-3.689709D-01 - MO Center= -5.1D-15, -5.0D-15, 1.3D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.857188 1 Sb py 14 -0.417725 1 Sb py - 16 0.399654 1 Sb px 13 -0.194760 1 Sb px - 11 0.186744 1 Sb py 20 -0.168434 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-3.689709D-01 - MO Center= -1.4D-14, -7.9D-15, -1.3D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.851953 1 Sb px 13 -0.415174 1 Sb px - 17 -0.397242 1 Sb py 14 0.193584 1 Sb py - 10 0.185603 1 Sb px 19 -0.167405 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 2.049820D-01 - MO Center= -4.6D-13, -5.7D-13, 3.5D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.381708 1 Sb s 5 -1.874382 1 Sb s - 34 -1.407207 1 Sb dxx 37 -1.407207 1 Sb dyy - 39 -1.407207 1 Sb dzz 28 -0.533502 1 Sb dxx - 31 -0.533502 1 Sb dyy 33 -0.533502 1 Sb dzz - 4 -0.397712 1 Sb s 3 -0.340037 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.226540D-01 - MO Center= 1.9D-13, 6.7D-13, -3.0D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.196295 1 Sb py 17 1.015608 1 Sb py - 21 -0.544262 1 Sb pz 18 -0.462058 1 Sb pz - 19 0.341345 1 Sb px 14 -0.334801 1 Sb py - 16 0.289789 1 Sb px 15 0.152320 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.226540D-01 - MO Center= 1.5D-14, -5.6D-14, -1.1D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.203784 1 Sb pz 18 1.021967 1 Sb pz - 20 0.600452 1 Sb py 17 0.509761 1 Sb py - 15 -0.336898 1 Sb pz 19 -0.184985 1 Sb px - 14 -0.168046 1 Sb py 16 -0.157045 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.226540D-01 - MO Center= 2.6D-13, -4.3D-14, 6.0D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.301200 1 Sb px 16 1.104670 1 Sb px - 13 -0.364161 1 Sb px 21 0.313912 1 Sb pz - 18 0.266500 1 Sb pz 20 -0.228462 1 Sb py - 17 -0.193956 1 Sb py 10 0.155967 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.972419D-01 - MO Center= -1.7D-15, 5.2D-15, -9.5D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.035403 1 Sb dyy 39 -0.625396 1 Sb dzz - 34 -0.410007 1 Sb dxx 31 -0.329732 1 Sb dyy - 33 0.199162 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 2.972419D-01 - MO Center= 1.4D-14, -1.2D-16, 4.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.958862 1 Sb dxx 39 -0.834509 1 Sb dzz - 28 -0.305357 1 Sb dxx 33 0.265755 1 Sb dzz - - Vector 34 Occ=0.000000D+00 E= 2.972419D-01 - MO Center= -5.1D-15, 2.6D-16, 3.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.756301 1 Sb dxz 30 -0.559307 1 Sb dxz - 35 0.371783 1 Sb dxy 38 0.199395 1 Sb dyz - 24 0.186596 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.972419D-01 - MO Center= -2.4D-16, 2.5D-15, -5.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.687856 1 Sb dxy 29 -0.537510 1 Sb dxy - 38 0.492886 1 Sb dyz 36 -0.413252 1 Sb dxz - 23 0.179324 1 Sb dxy 32 -0.156963 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 2.972419D-01 - MO Center= -2.0D-15, 3.2D-15, 7.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.726230 1 Sb dyz 32 -0.549731 1 Sb dyz - 35 -0.524873 1 Sb dxy 26 0.183401 1 Sb dyz - 29 0.167150 1 Sb dxy - - Vector 37 Occ=0.000000D+00 E= 8.709050D-01 - MO Center= 6.3D-16, 4.1D-16, -1.0D-15, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.555943 1 Sb s 34 -2.577505 1 Sb dxx - 37 -2.577505 1 Sb dyy 39 -2.577505 1 Sb dzz - 28 -1.187449 1 Sb dxx 31 -1.187449 1 Sb dyy - 33 -1.187449 1 Sb dzz 5 1.077634 1 Sb s - 4 -0.771518 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.090205D+01 - MO Center= -2.9D-17, -4.6D-17, 4.4D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.953442 1 Sb dzz 25 -0.670305 1 Sb dyy - 22 -0.283137 1 Sb dxx 24 0.284512 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-6.178455D+00 - MO Center= 6.4D-16, -1.2D-16, 8.3D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.130407 1 Sb s 3 0.701105 1 Sb s - 2 -0.257294 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.538034D+00 - MO Center= 5.9D-17, -2.9D-16, 2.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.156913 1 Sb pz 12 -0.681290 1 Sb pz - 9 -0.199130 1 Sb pz 13 -0.189317 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-4.538034D+00 - MO Center= -1.9D-17, -4.5D-16, -2.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.127255 1 Sb px 10 -0.663825 1 Sb px - 14 0.261134 1 Sb py 7 -0.194025 1 Sb px - 15 0.189394 1 Sb pz 11 -0.153779 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.538034D+00 - MO Center= 2.0D-16, 2.3D-16, 3.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.142846 1 Sb py 11 -0.673007 1 Sb py - 13 -0.261190 1 Sb px 8 -0.196709 1 Sb py - 10 0.153811 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.740452D+00 - MO Center= 1.3D-16, 1.4D-18, 1.1D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.831293 1 Sb dxz 24 -0.669837 1 Sb dxz - 29 0.210862 1 Sb dxy 32 -0.158059 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.740452D+00 - MO Center= 1.3D-16, 4.2D-16, -4.1D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.833913 1 Sb dxy 23 -0.670795 1 Sb dxy - 30 -0.198499 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.740452D+00 - MO Center= -3.6D-17, -7.8D-17, 5.8D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.830598 1 Sb dyz 26 -0.669583 1 Sb dyz - 30 0.175317 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.740452D+00 - MO Center= -1.6D-16, 2.3D-16, -3.6D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.063975 1 Sb dyy 33 -0.556543 1 Sb dzz - 28 -0.507432 1 Sb dxx 25 -0.389173 1 Sb dyy - 27 0.203568 1 Sb dzz 22 0.185605 1 Sb dxx - 32 -0.158463 1 Sb dyz - - Vector 23 Occ=1.000000D+00 E=-1.740452D+00 - MO Center= -1.5D-16, -1.7D-17, -1.3D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.937972 1 Sb dxx 33 -0.911448 1 Sb dzz - 22 -0.343085 1 Sb dxx 27 0.333383 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-4.964286D-01 - MO Center= 1.2D-14, 4.8D-15, 5.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.679171 1 Sb s 4 0.406304 1 Sb s - 6 0.311099 1 Sb s 3 0.223097 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-2.877514D-03 - MO Center= 1.1D-14, 7.1D-15, -3.1D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -0.454514 1 Sb pz 18 0.429297 1 Sb pz - 20 0.270235 1 Sb py 17 -0.255242 1 Sb py - 19 -0.254104 1 Sb px 15 -0.251283 1 Sb pz - 16 0.240005 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-2.877514D-03 - MO Center= 1.0D-14, 2.3D-15, 6.0D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -0.416693 1 Sb py 17 0.393574 1 Sb py - 21 -0.360439 1 Sb pz 18 0.340441 1 Sb pz - 14 -0.230373 1 Sb py 19 0.201568 1 Sb px - 15 -0.199273 1 Sb pz 16 -0.190385 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-2.877514D-03 - MO Center= 1.8D-15, -4.0D-15, 6.5D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.488856 1 Sb px 16 0.461733 1 Sb px - 20 -0.312280 1 Sb py 17 0.294954 1 Sb py - 13 -0.270270 1 Sb px 14 -0.172647 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 2.041179D-01 - MO Center= 1.2D-13, -4.3D-13, -6.1D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.763093 1 Sb s 5 -1.770591 1 Sb s - 34 -1.589418 1 Sb dxx 37 -1.589418 1 Sb dyy - 39 -1.589418 1 Sb dzz 28 -0.644760 1 Sb dxx - 31 -0.644760 1 Sb dyy 33 -0.644760 1 Sb dzz - 4 -0.506028 1 Sb s 3 -0.341799 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.417167D-01 - MO Center= 3.0D-16, 4.1D-16, 7.0D-16, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.360838 1 Sb pz 21 1.217612 1 Sb pz - 15 -0.493226 1 Sb pz 17 -0.226050 1 Sb py - 12 0.213893 1 Sb pz 20 -0.202258 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.417167D-01 - MO Center= -1.1D-13, -2.9D-15, -9.7D-15, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.378381 1 Sb px 19 1.233309 1 Sb px - 13 -0.499584 1 Sb px 10 0.216650 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.417167D-01 - MO Center= -1.7D-14, 4.3D-13, 7.1D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.365290 1 Sb py 20 1.221595 1 Sb py - 14 -0.494840 1 Sb py 18 0.222095 1 Sb pz - 11 0.214593 1 Sb py 21 0.198720 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 4.124906D-01 - MO Center= -5.9D-15, 3.2D-15, -4.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.521176 1 Sb dxz 38 -0.927051 1 Sb dyz - 30 -0.461064 1 Sb dxz 35 0.299813 1 Sb dxy - 32 0.280986 1 Sb dyz 24 0.152992 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 4.124906D-01 - MO Center= -6.6D-15, -1.1D-15, -2.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.696042 1 Sb dxy 38 0.620329 1 Sb dyz - 29 -0.514065 1 Sb dxy 32 -0.188020 1 Sb dyz - 23 0.170579 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 4.124906D-01 - MO Center= -7.7D-15, -1.1D-14, -5.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.420882 1 Sb dyz 36 0.973312 1 Sb dxz - 35 -0.544829 1 Sb dxy 32 -0.430665 1 Sb dyz - 30 -0.295008 1 Sb dxz 29 0.165136 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 4.124906D-01 - MO Center= -1.9D-15, -8.0D-16, -5.9D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.040095 1 Sb dyy 39 -0.586581 1 Sb dzz - 34 -0.453514 1 Sb dxx 31 -0.315249 1 Sb dyy - 33 0.177791 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 4.124906D-01 - MO Center= -7.7D-15, 1.3D-17, -7.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.939195 1 Sb dxx 39 -0.862345 1 Sb dzz - 28 -0.284667 1 Sb dxx 33 0.261374 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 8.995930D-01 - MO Center= 3.5D-16, 7.0D-16, 7.5D-17, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.184492 1 Sb s 34 -2.484227 1 Sb dxx - 37 -2.484227 1 Sb dyy 39 -2.484227 1 Sb dzz - 5 1.202055 1 Sb s 28 -1.164140 1 Sb dxx - 31 -1.164140 1 Sb dyy 33 -1.164140 1 Sb dzz - 4 -0.777937 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 3 6 7 9 8 11 - overlap 1.000 1.000 0.686 0.910 0.727 1.000 0.845 0.801 0.649 0.591 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 13 14 15 16 17 18 19 20 - overlap 0.695 0.777 0.871 0.974 1.000 0.956 0.942 0.986 0.991 0.992 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 27 26 28 31 29 - overlap 0.982 0.996 0.998 1.000 0.796 0.796 0.644 0.998 0.758 0.773 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 35 36 32 33 34 37 38 39 - overlap 0.925 0.999 0.999 0.796 0.965 0.814 0.998 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7515 (Exact = 3.7500) - - - Task times cpu: 22.1s wall: 22.1s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 B95 Correlation (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.4708298) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1279.0 - Time prior to 1st pass: 1279.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.9499804418 -6.32D+03 1.18D-02 1.74D-02 1282.5 - 4.48D-03 6.62D-03 - d= 0,ls=0.0,diis 2 -6315.9673595060 -1.74D-02 2.82D-03 1.85D-03 1285.8 - 1.27D-03 6.05D-04 - d= 0,ls=0.0,diis 3 -6315.9685395665 -1.18D-03 1.56D-03 1.48D-04 1289.2 - 9.24D-04 5.25D-05 - d= 0,ls=0.0,diis 4 -6315.9687435121 -2.04D-04 2.43D-04 2.24D-06 1292.6 - 4.30D-04 6.08D-06 - d= 0,ls=0.0,diis 5 -6315.9687522545 -8.74D-06 3.51D-05 7.60D-08 1296.0 - 1.12D-04 2.55D-07 - d= 0,ls=0.0,diis 6 -6315.9687525585 -3.04D-07 1.82D-06 7.71D-10 1299.4 - 2.63D-06 1.07D-10 - - - Total DFT energy = -6315.968752558473 - One electron energy = -8693.482622640469 - Coulomb energy = 2544.457676015975 - Exchange-Corr. energy = -166.943805933979 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000056076 - - Total iterative time = 20.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.087968D+01 - MO Center= 1.7D-16, -3.6D-17, -5.3D-18, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.988465 1 Sb dzz 22 -0.523071 1 Sb dxx - 25 -0.465395 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-6.116497D+00 - MO Center= -3.2D-17, -6.9D-17, -3.0D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.190771 1 Sb s 3 0.702339 1 Sb s - 2 -0.259645 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.503862D+00 - MO Center= -1.6D-16, -1.6D-16, -3.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.001537 1 Sb py 11 -0.590017 1 Sb py - 13 0.546479 1 Sb px 10 -0.321937 1 Sb px - 15 0.266398 1 Sb pz 8 -0.172397 1 Sb py - 12 -0.156938 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.503862D+00 - MO Center= -2.1D-16, 1.6D-16, 3.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.115560 1 Sb pz 12 -0.657189 1 Sb pz - 13 -0.340433 1 Sb px 10 0.200553 1 Sb px - 9 -0.192024 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.503862D+00 - MO Center= 4.5D-16, 7.0D-18, 1.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.978851 1 Sb px 14 -0.597739 1 Sb py - 10 -0.576653 1 Sb px 11 0.352135 1 Sb py - 15 0.239253 1 Sb pz 7 -0.168492 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.743726D+00 - MO Center= 1.1D-17, -4.8D-17, 2.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.840029 1 Sb dyz 26 -0.672821 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.743726D+00 - MO Center= -4.5D-16, -1.1D-16, 5.3D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.571366 1 Sb dxy 30 -0.934391 1 Sb dxz - 23 -0.574582 1 Sb dxy 24 0.341667 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.743726D+00 - MO Center= -5.5D-16, -7.6D-17, 3.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.056067 1 Sb dxx 31 -0.551853 1 Sb dyy - 33 -0.504213 1 Sb dzz 22 -0.386159 1 Sb dxx - 25 0.201790 1 Sb dyy 27 0.184370 1 Sb dzz - 29 -0.156213 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.743726D+00 - MO Center= 7.2D-16, -1.3D-16, -3.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.562871 1 Sb dxz 29 0.921435 1 Sb dxy - 24 -0.571476 1 Sb dxz 23 -0.336930 1 Sb dxy - 33 0.169027 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.743726D+00 - MO Center= 8.6D-17, -1.9D-16, -9.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.920389 1 Sb dzz 31 0.893386 1 Sb dyy - 27 0.336548 1 Sb dzz 25 -0.326674 1 Sb dyy - 30 0.238358 1 Sb dxz 29 0.207754 1 Sb dxy - - Vector 24 Occ=1.000000D+00 E=-7.153579D-01 - MO Center= -2.1D-15, -1.6D-15, -2.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.673920 1 Sb s 6 0.436405 1 Sb s - 4 0.422326 1 Sb s 3 0.225298 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.511303D-01 - MO Center= 9.4D-16, -2.3D-15, 4.9D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.862099 1 Sb px 13 -0.426000 1 Sb px - 18 -0.301232 1 Sb pz 19 -0.207403 1 Sb px - 10 0.190968 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-3.511303D-01 - MO Center= 1.9D-16, 1.5D-15, 7.7D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.858059 1 Sb pz 15 -0.424003 1 Sb pz - 16 0.307527 1 Sb px 21 -0.206431 1 Sb pz - 12 0.190073 1 Sb pz 13 -0.151962 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-3.511303D-01 - MO Center= 1.3D-17, 5.6D-15, -3.1D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.908610 1 Sb py 14 -0.448983 1 Sb py - 20 -0.218592 1 Sb py 11 0.201271 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.826546D-01 - MO Center= -2.5D-14, -4.8D-14, 3.9D-14, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.186718 1 Sb s 5 -1.897587 1 Sb s - 34 -1.319883 1 Sb dxx 37 -1.319883 1 Sb dyy - 39 -1.319883 1 Sb dzz 28 -0.510078 1 Sb dxx - 31 -0.510078 1 Sb dyy 33 -0.510078 1 Sb dzz - 4 -0.406192 1 Sb s 3 -0.344352 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.165514D-01 - MO Center= 2.3D-14, -1.3D-15, -3.7D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.347035 1 Sb px 16 1.171597 1 Sb px - 13 -0.390903 1 Sb px 10 0.167912 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.165514D-01 - MO Center= -1.7D-14, -5.0D-16, -3.2D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.336929 1 Sb pz 18 1.162807 1 Sb pz - 15 -0.387970 1 Sb pz 20 0.193068 1 Sb py - 17 0.167923 1 Sb py 12 0.166652 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 2.165514D-01 - MO Center= 2.9D-14, 5.6D-14, -5.4D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.334327 1 Sb py 17 1.160544 1 Sb py - 14 -0.387215 1 Sb py 21 -0.198113 1 Sb pz - 18 -0.172310 1 Sb pz 11 0.166328 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.344021D-01 - MO Center= 1.2D-15, -1.4D-17, 5.9D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.909107 1 Sb dzz 34 0.897019 1 Sb dxx - 33 0.289950 1 Sb dzz 28 -0.286094 1 Sb dxx - - Vector 33 Occ=0.000000D+00 E= 3.344021D-01 - MO Center= -2.3D-15, -3.2D-15, -1.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.042767 1 Sb dyy 34 -0.531852 1 Sb dxx - 39 -0.510915 1 Sb dzz 31 -0.332579 1 Sb dyy - 28 0.169628 1 Sb dxx 33 0.162951 1 Sb dzz - - Vector 34 Occ=0.000000D+00 E= 3.344021D-01 - MO Center= -6.8D-15, -8.1D-15, -3.6D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.379457 1 Sb dxy 36 -1.144933 1 Sb dxz - 29 -0.439963 1 Sb dxy 30 0.365164 1 Sb dxz - 38 0.220805 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.344021D-01 - MO Center= -9.1D-17, 1.3D-15, 1.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.382104 1 Sb dxz 35 1.160076 1 Sb dxy - 30 -0.440807 1 Sb dxz 29 -0.369993 1 Sb dxy - - Vector 36 Occ=0.000000D+00 E= 3.344021D-01 - MO Center= 3.0D-17, 2.5D-15, 2.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.790874 1 Sb dyz 32 -0.571180 1 Sb dyz - 36 0.203586 1 Sb dxz 26 0.190512 1 Sb dyz - - Vector 37 Occ=0.000000D+00 E= 8.958810D-01 - MO Center= -1.4D-17, 4.4D-17, -4.4D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.695535 1 Sb s 34 -2.605259 1 Sb dxx - 37 -2.605259 1 Sb dyy 39 -2.605259 1 Sb dzz - 28 -1.136332 1 Sb dxx 31 -1.136332 1 Sb dyy - 33 -1.136332 1 Sb dzz 5 0.926154 1 Sb s - 4 -0.681477 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.087622D+01 - MO Center= 2.6D-17, 7.1D-17, 1.6D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.982648 1 Sb dzz 22 -0.530525 1 Sb dxx - 25 -0.452123 1 Sb dyy 26 -0.211795 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-6.101216D+00 - MO Center= -1.8D-17, -3.7D-16, -2.8D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.176444 1 Sb s 3 0.700918 1 Sb s - 2 -0.259284 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.486234D+00 - MO Center= 2.3D-16, -2.0D-16, -3.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.164836 1 Sb pz 12 -0.686388 1 Sb pz - 9 -0.200580 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.486234D+00 - MO Center= 4.6D-17, 1.9D-18, 1.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.119829 1 Sb py 11 -0.659867 1 Sb py - 13 0.321487 1 Sb px 8 -0.192830 1 Sb py - 10 -0.189438 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.486234D+00 - MO Center= 4.0D-16, -3.1D-16, -2.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.126174 1 Sb px 10 -0.663606 1 Sb px - 14 -0.320850 1 Sb py 7 -0.193922 1 Sb px - 11 0.189063 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.731109D+00 - MO Center= -1.0D-17, 3.0D-16, -2.5D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.847667 1 Sb dyz 26 -0.675330 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.731109D+00 - MO Center= 2.2D-16, 2.3D-16, -3.6D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.816898 1 Sb dxy 23 -0.664084 1 Sb dxy - 30 -0.294200 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.731109D+00 - MO Center= 9.7D-18, 7.4D-17, 2.7D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.651530 1 Sb dxz 24 -0.603641 1 Sb dxz - 28 -0.439368 1 Sb dxx 29 0.334886 1 Sb dxy - 33 0.222721 1 Sb dzz 31 0.216647 1 Sb dyy - 22 0.160591 1 Sb dxx - - Vector 22 Occ=1.000000D+00 E=-1.731109D+00 - MO Center= -3.9D-16, 1.2D-16, -4.7D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.967814 1 Sb dxx 30 0.776978 1 Sb dxz - 31 -0.518015 1 Sb dyy 33 -0.449799 1 Sb dzz - 22 -0.353740 1 Sb dxx 24 -0.283988 1 Sb dxz - 25 0.189337 1 Sb dyy 27 0.164403 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.731109D+00 - MO Center= -4.6D-19, 5.8D-17, -3.0D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.941259 1 Sb dzz 31 0.906472 1 Sb dyy - 27 0.344034 1 Sb dzz 25 -0.331319 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-5.158687D-01 - MO Center= -1.7D-15, -3.3D-15, 1.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.618704 1 Sb s 6 0.504725 1 Sb s - 4 0.491765 1 Sb s 3 0.226816 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.646085D-02 - MO Center= -5.6D-15, -4.2D-15, 2.7D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.497373 1 Sb pz 21 -0.491613 1 Sb pz - 15 -0.288750 1 Sb pz 17 -0.239326 1 Sb py - 20 0.236555 1 Sb py 16 -0.160242 1 Sb px - 19 0.158386 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-1.646085D-02 - MO Center= -1.5D-15, -2.9D-15, -4.6D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.416278 1 Sb px 19 -0.411458 1 Sb px - 17 -0.392492 1 Sb py 20 0.387947 1 Sb py - 13 -0.241670 1 Sb px 14 0.227861 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-1.646085D-02 - MO Center= -5.8D-15, -3.8D-15, -3.1D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.362449 1 Sb px 19 -0.358252 1 Sb px - 17 0.344975 1 Sb py 20 -0.340980 1 Sb py - 18 0.282768 1 Sb pz 21 -0.279493 1 Sb pz - 13 -0.210420 1 Sb px 14 -0.200275 1 Sb py - 15 -0.164161 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.958829D-01 - MO Center= 4.7D-15, -5.3D-14, -1.8D-14, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.300607 1 Sb s 5 -1.886003 1 Sb s - 34 -1.374962 1 Sb dxx 37 -1.374962 1 Sb dyy - 39 -1.374962 1 Sb dzz 28 -0.532990 1 Sb dxx - 31 -0.532990 1 Sb dyy 33 -0.532990 1 Sb dzz - 4 -0.425305 1 Sb s 3 -0.346760 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.642751D-01 - MO Center= 4.6D-16, 5.3D-14, 2.1D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.282286 1 Sb py 20 1.162398 1 Sb py - 18 0.498828 1 Sb pz 14 -0.464683 1 Sb py - 21 0.452190 1 Sb pz 11 0.201830 1 Sb py - 15 -0.180769 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.642751D-01 - MO Center= -1.4D-15, -2.8D-16, 1.8D-16, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.350526 1 Sb px 19 1.224257 1 Sb px - 13 -0.489412 1 Sb px 18 -0.242873 1 Sb pz - 21 -0.220165 1 Sb pz 10 0.212571 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.642751D-01 - MO Center= -5.4D-16, 6.8D-16, -2.2D-15, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.259091 1 Sb pz 21 1.141371 1 Sb pz - 17 -0.488518 1 Sb py 15 -0.456277 1 Sb pz - 20 -0.442843 1 Sb py 16 0.262997 1 Sb px - 19 0.238408 1 Sb px 12 0.198179 1 Sb pz - 14 0.177032 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 4.116717D-01 - MO Center= 1.8D-15, 4.5D-16, -4.4D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.277635 1 Sb dxz 35 1.236628 1 Sb dxy - 30 0.390597 1 Sb dxz 29 -0.378060 1 Sb dxy - 38 -0.318857 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 4.116717D-01 - MO Center= -1.0D-15, 2.4D-15, 4.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.688855 1 Sb dyz 36 -0.610620 1 Sb dxz - 32 -0.516314 1 Sb dyz 35 -0.195407 1 Sb dxy - 30 0.186678 1 Sb dxz 26 0.171419 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 4.116717D-01 - MO Center= 8.2D-15, 5.0D-15, -2.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.302243 1 Sb dxy 36 1.121634 1 Sb dxz - 38 0.556211 1 Sb dyz 29 -0.398120 1 Sb dxy - 30 -0.342904 1 Sb dxz 32 -0.170044 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 4.116717D-01 - MO Center= 2.1D-15, 2.8D-15, 5.8D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.978591 1 Sb dyy 34 -0.801685 1 Sb dxx - 31 -0.299174 1 Sb dyy 28 0.245090 1 Sb dxx - 39 -0.176907 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 4.116717D-01 - MO Center= 1.3D-15, 7.0D-16, 2.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.027843 1 Sb dzz 34 -0.667127 1 Sb dxx - 37 -0.360716 1 Sb dyy 33 -0.314231 1 Sb dzz - 28 0.203953 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 9.155583D-01 - MO Center= -7.4D-16, 1.3D-15, 4.3D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.591208 1 Sb s 34 -2.582693 1 Sb dxx - 37 -2.582693 1 Sb dyy 39 -2.582693 1 Sb dzz - 28 -1.141899 1 Sb dxx 31 -1.141899 1 Sb dyy - 33 -1.141899 1 Sb dzz 5 0.976913 1 Sb s - 4 -0.703590 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 8 9 8 10 - overlap 1.000 1.000 0.775 0.817 0.932 1.000 0.727 0.814 0.667 0.856 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 13 14 15 17 16 18 19 20 - overlap 0.926 0.898 0.985 0.971 1.000 0.969 0.960 0.939 1.000 0.930 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 21 23 24 26 27 26 28 30 31 - overlap 0.934 0.860 0.988 1.000 0.740 0.707 0.614 1.000 0.944 0.834 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 29 36 35 32 34 33 37 38 39 - overlap 0.835 0.942 0.942 0.949 0.924 0.896 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7511 (Exact = 3.7500) - - - Task times cpu: 22.3s wall: 22.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PW6B95 Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1301.4 - Time prior to 1st pass: 1301.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.9965235705 -6.32D+03 1.19D-02 1.75D-02 1304.8 - 4.41D-03 6.60D-03 - d= 0,ls=0.0,diis 2 -6316.0139829957 -1.75D-02 2.83D-03 1.85D-03 1308.1 - 1.29D-03 6.15D-04 - d= 0,ls=0.0,diis 3 -6316.0151768837 -1.19D-03 1.57D-03 1.49D-04 1311.6 - 9.48D-04 5.37D-05 - d= 0,ls=0.0,diis 4 -6316.0153837171 -2.07D-04 2.42D-04 2.22D-06 1315.0 - 4.30D-04 5.96D-06 - d= 0,ls=0.0,diis 5 -6316.0153922966 -8.58D-06 3.43D-05 7.46D-08 1318.4 - 1.11D-04 2.44D-07 - d= 0,ls=0.0,diis 6 -6316.0153925868 -2.90D-07 1.82D-06 7.65D-10 1321.8 - 2.64D-06 1.03D-10 - - - Total DFT energy = -6316.015392586815 - One electron energy = -8693.489821234649 - Coulomb energy = 2544.465140826020 - Exchange-Corr. energy = -166.990712178186 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000055817 - - Total iterative time = 20.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.088005D+01 - MO Center= -1.6D-16, 1.7D-16, -4.4D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.986317 1 Sb dzz 22 -0.520872 1 Sb dxx - 25 -0.465445 1 Sb dyy 23 0.207760 1 Sb dxy - - Vector 15 Occ=1.000000D+00 E=-6.116488D+00 - MO Center= -1.1D-16, -2.8D-16, 1.4D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.191017 1 Sb s 3 0.702350 1 Sb s - 2 -0.259653 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.503921D+00 - MO Center= -2.9D-16, -8.8D-17, -3.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.130621 1 Sb pz 12 -0.666061 1 Sb pz - 13 0.219613 1 Sb px 14 -0.214851 1 Sb py - 9 -0.194616 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.503921D+00 - MO Center= 6.6D-17, -6.5D-17, -4.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.090750 1 Sb py 11 -0.642573 1 Sb py - 13 0.408137 1 Sb px 10 -0.240438 1 Sb px - 8 -0.187753 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.503921D+00 - MO Center= 6.2D-16, 1.6D-16, -4.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.076053 1 Sb px 10 -0.633914 1 Sb px - 14 -0.369862 1 Sb py 15 -0.279299 1 Sb pz - 11 0.217890 1 Sb py 7 -0.185223 1 Sb px - 12 0.164538 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.743980D+00 - MO Center= 1.8D-16, -2.3D-16, 5.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.452175 1 Sb dyz 30 -1.131877 1 Sb dxz - 26 -0.530997 1 Sb dyz 24 0.413878 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.743980D+00 - MO Center= 3.2D-16, 2.0D-16, 2.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.442275 1 Sb dxz 32 1.128175 1 Sb dyz - 24 -0.527377 1 Sb dxz 26 -0.412524 1 Sb dyz - 29 -0.170613 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.743980D+00 - MO Center= -1.9D-17, 1.6D-16, 9.4D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.807142 1 Sb dxy 23 -0.660793 1 Sb dxy - 31 -0.161428 1 Sb dyy 28 0.155525 1 Sb dxx - - Vector 22 Occ=1.000000D+00 E=-1.743980D+00 - MO Center= -5.1D-16, 3.3D-16, 7.0D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.987894 1 Sb dyy 28 -0.795633 1 Sb dxx - 25 -0.361230 1 Sb dyy 29 0.308845 1 Sb dxy - 22 0.290929 1 Sb dxx 33 -0.192261 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.743980D+00 - MO Center= -1.2D-16, -4.4D-17, 1.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.044420 1 Sb dzz 28 -0.686086 1 Sb dxx - 27 -0.381899 1 Sb dzz 31 -0.358333 1 Sb dyy - 22 0.250872 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-7.157604D-01 - MO Center= -9.7D-16, -2.1D-15, 1.7D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.674468 1 Sb s 6 0.435981 1 Sb s - 4 0.422215 1 Sb s 3 0.225349 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.515241D-01 - MO Center= 6.3D-15, -6.6D-16, -2.0D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.916413 1 Sb pz 15 -0.452757 1 Sb pz - 21 -0.219850 1 Sb pz 12 0.202959 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-3.515241D-01 - MO Center= -1.0D-15, 4.2D-15, 3.5D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.912830 1 Sb py 14 -0.450987 1 Sb py - 20 -0.218991 1 Sb py 11 0.202166 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-3.515241D-01 - MO Center= 1.7D-15, -9.0D-16, -2.1D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.912719 1 Sb px 13 -0.450932 1 Sb px - 19 -0.218964 1 Sb px 10 0.202141 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.823631D-01 - MO Center= -8.1D-15, -5.9D-14, -1.1D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.185085 1 Sb s 5 -1.897886 1 Sb s - 34 -1.319070 1 Sb dxx 37 -1.319070 1 Sb dyy - 39 -1.319070 1 Sb dzz 28 -0.509553 1 Sb dxx - 31 -0.509553 1 Sb dyy 33 -0.509553 1 Sb dzz - 4 -0.405528 1 Sb s 3 -0.344274 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.162560D-01 - MO Center= 8.6D-17, 1.7D-14, -5.0D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.238580 1 Sb py 17 1.076884 1 Sb py - 21 -0.419279 1 Sb pz 18 -0.364542 1 Sb pz - 14 -0.359247 1 Sb py 19 -0.346665 1 Sb px - 16 -0.301408 1 Sb px 11 0.154311 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.162560D-01 - MO Center= 4.8D-14, 1.7D-14, 1.3D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.243865 1 Sb px 16 1.081478 1 Sb px - 20 0.446144 1 Sb py 17 0.387900 1 Sb py - 13 -0.360779 1 Sb px 21 0.289499 1 Sb pz - 18 0.251705 1 Sb pz 10 0.154969 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.162560D-01 - MO Center= -3.0D-14, 2.7D-14, 1.1D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.253175 1 Sb pz 18 1.089573 1 Sb pz - 19 -0.403332 1 Sb px 15 -0.363480 1 Sb pz - 16 -0.350677 1 Sb px 20 0.311331 1 Sb py - 17 0.270687 1 Sb py 12 0.156129 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.339099D-01 - MO Center= 2.0D-16, -9.9D-16, -1.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.973963 1 Sb dzz 37 -0.809750 1 Sb dyy - 33 -0.310638 1 Sb dzz 31 0.258264 1 Sb dyy - 34 -0.164213 1 Sb dxx - - Vector 33 Occ=0.000000D+00 E= 3.339099D-01 - MO Center= -8.2D-16, -1.3D-15, -1.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.029827 1 Sb dxx 37 -0.657126 1 Sb dyy - 39 -0.372701 1 Sb dzz 28 -0.328456 1 Sb dxx - 31 0.209586 1 Sb dyy - - Vector 34 Occ=0.000000D+00 E= 3.339099D-01 - MO Center= -1.2D-17, -1.9D-15, -1.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.806191 1 Sb dyz 32 -0.576071 1 Sb dyz - 26 0.192144 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.339099D-01 - MO Center= 3.7D-15, 2.0D-15, 3.8D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.768166 1 Sb dxy 29 -0.563944 1 Sb dxy - 36 0.368667 1 Sb dxz 23 0.188099 1 Sb dxy - - Vector 36 Occ=0.000000D+00 E= 3.339099D-01 - MO Center= -1.8D-14, 1.9D-16, -9.5D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.768222 1 Sb dxz 30 -0.563961 1 Sb dxz - 35 -0.368670 1 Sb dxy 24 0.188104 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 8.951446D-01 - MO Center= 1.3D-16, 8.3D-17, 1.0D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.696988 1 Sb s 34 -2.605660 1 Sb dxx - 37 -2.605660 1 Sb dyy 39 -2.605660 1 Sb dzz - 28 -1.136549 1 Sb dxx 31 -1.136549 1 Sb dyy - 33 -1.136549 1 Sb dzz 5 0.925614 1 Sb s - 4 -0.681783 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.087659D+01 - MO Center= 5.7D-17, 9.7D-17, 1.2D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.907965 1 Sb dzz 25 -0.801619 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-6.101199D+00 - MO Center= 1.3D-16, -4.8D-16, 2.3D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.176641 1 Sb s 3 0.700923 1 Sb s - 2 -0.259291 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.486301D+00 - MO Center= 9.2D-17, -1.1D-16, -1.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.159781 1 Sb pz 12 -0.683408 1 Sb pz - 9 -0.199708 1 Sb pz 14 0.157517 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.486301D+00 - MO Center= 2.3D-16, -7.5D-16, 1.6D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.016908 1 Sb py 11 -0.599220 1 Sb py - 13 0.569156 1 Sb px 10 -0.335379 1 Sb px - 8 -0.175107 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.486301D+00 - MO Center= -7.2D-16, 2.6D-16, 7.8D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.022724 1 Sb px 10 -0.602647 1 Sb px - 14 -0.559311 1 Sb py 11 0.329578 1 Sb py - 7 -0.176108 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.731368D+00 - MO Center= -4.0D-18, 2.0D-16, 4.2D-18, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.848443 1 Sb dyz 26 -0.675611 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.731368D+00 - MO Center= 1.2D-16, 5.2D-17, -6.6D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.843222 1 Sb dxz 24 -0.673703 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.731368D+00 - MO Center= -1.2D-16, -2.9D-18, -2.2D-18, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.843257 1 Sb dxy 23 -0.673716 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.731368D+00 - MO Center= -1.6D-16, 2.7D-16, 4.3D-19, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.970794 1 Sb dyy 28 -0.869349 1 Sb dxx - 25 -0.354828 1 Sb dyy 22 0.317749 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.731368D+00 - MO Center= 2.6D-16, -6.8D-17, -4.5D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.062562 1 Sb dzz 28 -0.619053 1 Sb dxx - 31 -0.443509 1 Sb dyy 27 -0.388369 1 Sb dzz - 22 0.226266 1 Sb dxx 25 0.162104 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-5.163390D-01 - MO Center= -2.1D-15, -1.3D-15, 3.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.616413 1 Sb s 6 0.509865 1 Sb s - 4 0.491939 1 Sb s 3 0.226493 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.762847D-02 - MO Center= 6.9D-16, 1.9D-15, 6.1D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.557997 1 Sb pz 21 -0.557283 1 Sb pz - 15 -0.324605 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-1.762847D-02 - MO Center= -1.4D-15, -4.5D-15, -3.2D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.556474 1 Sb py 20 -0.555762 1 Sb py - 14 -0.323719 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-1.762847D-02 - MO Center= 8.0D-16, -1.9D-15, 2.5D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.570116 1 Sb px 19 -0.569386 1 Sb px - 13 -0.331655 1 Sb px 10 0.150632 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.939128D-01 - MO Center= 2.3D-13, 3.4D-14, -6.5D-15, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.299736 1 Sb s 5 -1.887104 1 Sb s - 34 -1.374766 1 Sb dxx 37 -1.374766 1 Sb dyy - 39 -1.374766 1 Sb dzz 28 -0.532429 1 Sb dxx - 31 -0.532429 1 Sb dyy 33 -0.532429 1 Sb dzz - 4 -0.424863 1 Sb s 3 -0.346920 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.633234D-01 - MO Center= 2.2D-16, -5.2D-15, -7.3D-15, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.142228 1 Sb pz 21 1.033394 1 Sb pz - 17 0.768755 1 Sb py 20 0.695507 1 Sb py - 15 -0.414161 1 Sb pz 14 -0.278743 1 Sb py - 12 0.179898 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.633234D-01 - MO Center= 5.4D-16, -1.9D-14, 1.3D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.141842 1 Sb py 20 1.033045 1 Sb py - 18 -0.769365 1 Sb pz 21 -0.696058 1 Sb pz - 14 -0.414021 1 Sb py 15 0.278964 1 Sb pz - 11 0.179838 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.633234D-01 - MO Center= -2.2D-13, -7.0D-15, -9.7D-16, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.376482 1 Sb px 19 1.245328 1 Sb px - 13 -0.499099 1 Sb px 10 0.216793 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 4.106991D-01 - MO Center= -1.1D-16, -2.0D-15, 1.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.792628 1 Sb dyz 32 -0.548049 1 Sb dyz - 35 -0.204551 1 Sb dxy 26 0.181955 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 4.106991D-01 - MO Center= -2.2D-15, 1.0D-15, -2.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.709174 1 Sb dxz 35 -0.565414 1 Sb dxy - 30 -0.522535 1 Sb dxz 24 0.173484 1 Sb dxz - 29 0.172861 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 4.106991D-01 - MO Center= 2.8D-15, 1.1D-15, 6.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.703448 1 Sb dxy 36 0.577997 1 Sb dxz - 29 -0.520785 1 Sb dxy 30 -0.176707 1 Sb dxz - 23 0.172903 1 Sb dxy 38 0.165693 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 4.106991D-01 - MO Center= -2.1D-17, 3.0D-15, -1.8D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.929373 1 Sb dzz 37 0.874585 1 Sb dyy - 33 0.284132 1 Sb dzz 31 -0.267381 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 4.106991D-01 - MO Center= -5.2D-16, 1.4D-15, -4.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.041516 1 Sb dxx 37 -0.568206 1 Sb dyy - 39 -0.473309 1 Sb dzz 28 -0.318416 1 Sb dxx - 31 0.173714 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 9.146258D-01 - MO Center= -7.7D-15, -1.7D-15, 3.7D-16, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.591563 1 Sb s 34 -2.582890 1 Sb dxx - 37 -2.582890 1 Sb dyy 39 -2.582890 1 Sb dzz - 28 -1.142439 1 Sb dxx 31 -1.142439 1 Sb dyy - 33 -1.142439 1 Sb dzz 5 0.977376 1 Sb s - 4 -0.704519 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 8 7 9 10 - overlap 1.000 1.000 0.847 0.769 0.824 1.000 0.828 0.770 0.703 0.778 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 0.787 0.800 0.895 0.895 1.000 0.924 0.967 0.930 0.801 0.800 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 30 31 - overlap 0.988 0.984 0.994 1.000 0.940 0.928 0.951 1.000 0.904 0.898 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 29 35 36 32 34 33 37 38 39 - overlap 0.871 0.994 0.994 0.991 0.988 0.990 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7511 (Exact = 3.7500) - - - Task times cpu: 22.3s wall: 22.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 PWB6K Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1323.7 - Time prior to 1st pass: 1323.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.8840597689 -6.32D+03 1.18D-02 1.73D-02 1327.1 - 4.52D-03 6.68D-03 - d= 0,ls=0.0,diis 2 -6315.9012864631 -1.72D-02 2.81D-03 1.84D-03 1330.4 - 1.25D-03 5.94D-04 - d= 0,ls=0.0,diis 3 -6315.9024533925 -1.17D-03 1.55D-03 1.47D-04 1333.8 - 9.09D-04 5.16D-05 - d= 0,ls=0.0,diis 4 -6315.9026547310 -2.01D-04 2.45D-04 2.25D-06 1337.2 - 4.30D-04 6.15D-06 - d= 0,ls=0.0,diis 5 -6315.9026635880 -8.86D-06 3.57D-05 7.74D-08 1340.6 - 1.13D-04 2.62D-07 - d= 0,ls=0.0,diis 6 -6315.9026639014 -3.13D-07 1.82D-06 7.72D-10 1344.0 - 2.58D-06 1.07D-10 - - - Total DFT energy = -6315.902663901367 - One electron energy = -8693.462137676350 - Coulomb energy = 2544.436638418558 - Exchange-Corr. energy = -166.877164643575 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000056473 - - Total iterative time = 20.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.087923D+01 - MO Center= -4.0D-16, 1.3D-16, 5.9D-18, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.959653 1 Sb dzz 22 -0.703495 1 Sb dxx - 25 -0.256158 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-6.116965D+00 - MO Center= -2.5D-16, -3.2D-16, 5.0D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.190294 1 Sb s 3 0.702317 1 Sb s - 2 -0.259625 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.504149D+00 - MO Center= -1.2D-16, 3.9D-17, 1.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.146608 1 Sb px 10 -0.675477 1 Sb px - 15 -0.215813 1 Sb pz 7 -0.197368 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-4.504149D+00 - MO Center= -2.3D-16, -3.9D-16, 3.8D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.127085 1 Sb pz 12 -0.663975 1 Sb pz - 13 0.232577 1 Sb px 14 0.219670 1 Sb py - 9 -0.194007 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.504149D+00 - MO Center= 2.3D-16, 2.2D-16, -3.5D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.145875 1 Sb py 11 -0.675045 1 Sb py - 15 -0.236161 1 Sb pz 8 -0.197242 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.743504D+00 - MO Center= 1.6D-16, -1.2D-16, 1.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.573462 1 Sb dyz 30 -0.690789 1 Sb dxz - 29 0.662546 1 Sb dxy 26 -0.575349 1 Sb dyz - 24 0.252593 1 Sb dxz 23 -0.242265 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.743504D+00 - MO Center= 4.8D-16, 2.1D-16, 3.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.495626 1 Sb dxz 32 0.899120 1 Sb dyz - 29 -0.575868 1 Sb dxy 24 -0.546888 1 Sb dxz - 26 -0.328770 1 Sb dyz 23 0.210571 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.743504D+00 - MO Center= -5.2D-16, -6.3D-16, -2.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.617978 1 Sb dxy 30 0.809913 1 Sb dxz - 23 -0.591627 1 Sb dxy 32 -0.325807 1 Sb dyz - 24 -0.296151 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.743504D+00 - MO Center= 6.0D-17, -1.1D-16, 8.9D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.980660 1 Sb dxx 31 -0.836716 1 Sb dyy - 22 -0.358586 1 Sb dxx 25 0.305952 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.743504D+00 - MO Center= -8.1D-17, 7.7D-17, 2.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.053442 1 Sb dzz 31 -0.651785 1 Sb dyy - 28 -0.401658 1 Sb dxx 27 -0.385200 1 Sb dzz - 25 0.238330 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-7.148407D-01 - MO Center= -1.1D-15, -6.2D-16, 1.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.673033 1 Sb s 6 0.436956 1 Sb s - 4 0.422438 1 Sb s 3 0.225203 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.505850D-01 - MO Center= 1.5D-16, 3.7D-15, 7.9D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.907108 1 Sb px 13 -0.448363 1 Sb px - 19 -0.219166 1 Sb px 10 0.200997 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-3.505850D-01 - MO Center= 3.6D-16, -5.0D-16, -3.3D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.871452 1 Sb pz 15 -0.430739 1 Sb pz - 17 -0.272849 1 Sb py 21 -0.210551 1 Sb pz - 12 0.193096 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-3.505850D-01 - MO Center= -3.2D-15, -2.1D-15, 2.5D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.865595 1 Sb py 14 -0.427844 1 Sb py - 18 0.278735 1 Sb pz 20 -0.209136 1 Sb py - 11 0.191798 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.831414D-01 - MO Center= 3.0D-14, -9.3D-15, 1.9D-14, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.189643 1 Sb s 5 -1.897048 1 Sb s - 34 -1.321330 1 Sb dxx 37 -1.321330 1 Sb dyy - 39 -1.321330 1 Sb dzz 28 -0.511000 1 Sb dxx - 31 -0.511000 1 Sb dyy 33 -0.511000 1 Sb dzz - 4 -0.407333 1 Sb s 3 -0.344480 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.170469D-01 - MO Center= -1.4D-14, -3.9D-14, 8.0D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.051256 1 Sb px 16 0.914837 1 Sb px - 20 0.803938 1 Sb py 17 0.699612 1 Sb py - 13 -0.305303 1 Sb px 21 0.279334 1 Sb pz - 18 0.243086 1 Sb pz 14 -0.233478 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.170469D-01 - MO Center= -1.0D-14, 1.7D-14, 6.1D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.049383 1 Sb py 17 0.913207 1 Sb py - 19 -0.841003 1 Sb px 16 -0.731868 1 Sb px - 14 -0.304760 1 Sb py 13 0.244242 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.170469D-01 - MO Center= 3.1D-14, -2.3D-14, -1.2D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.315471 1 Sb pz 18 1.144765 1 Sb pz - 15 -0.382036 1 Sb pz 20 -0.286290 1 Sb py - 17 -0.249139 1 Sb py 12 0.164106 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.352128D-01 - MO Center= 6.1D-16, 1.6D-15, 7.2D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.012781 1 Sb dxx 37 -0.721653 1 Sb dyy - 28 -0.323008 1 Sb dxx 39 -0.291128 1 Sb dzz - 31 0.230158 1 Sb dyy - - Vector 33 Occ=0.000000D+00 E= 3.352128D-01 - MO Center= 8.0D-16, -5.1D-16, 1.8D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.001376 1 Sb dzz 37 -0.752813 1 Sb dyy - 33 -0.319370 1 Sb dzz 34 -0.248563 1 Sb dxx - 31 0.240096 1 Sb dyy - - Vector 34 Occ=0.000000D+00 E= 3.352128D-01 - MO Center= 5.5D-15, -5.0D-15, 2.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.359456 1 Sb dyz 35 -1.100757 1 Sb dxy - 36 0.450269 1 Sb dxz 32 -0.433573 1 Sb dyz - 29 0.351066 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.352128D-01 - MO Center= 4.6D-15, 4.0D-14, 8.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.431172 1 Sb dxy 38 1.024006 1 Sb dyz - 29 -0.456446 1 Sb dxy 36 0.407048 1 Sb dxz - 32 -0.326588 1 Sb dyz 23 0.152242 1 Sb dxy - - Vector 36 Occ=0.000000D+00 E= 3.352128D-01 - MO Center= -4.5D-14, 1.8D-14, -8.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.701205 1 Sb dxz 38 -0.604830 1 Sb dyz - 30 -0.542568 1 Sb dxz 32 0.192899 1 Sb dyz - 24 0.180967 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 8.972841D-01 - MO Center= -5.1D-16, -1.5D-17, 1.7D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.692944 1 Sb s 34 -2.604544 1 Sb dxx - 37 -2.604544 1 Sb dyy 39 -2.604544 1 Sb dzz - 28 -1.135952 1 Sb dxx 31 -1.135952 1 Sb dyy - 33 -1.135952 1 Sb dzz 5 0.927138 1 Sb s - 4 -0.680942 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.087578D+01 - MO Center= 3.5D-19, 1.9D-16, 5.8D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.893461 1 Sb dyy 27 -0.822482 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-6.101683D+00 - MO Center= -7.5D-17, 8.6D-17, 2.4D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.175975 1 Sb s 3 0.700900 1 Sb s - 2 -0.259266 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.486515D+00 - MO Center= -3.0D-16, 1.2D-16, -8.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.925319 1 Sb px 15 -0.708219 1 Sb pz - 10 -0.545247 1 Sb px 12 0.417320 1 Sb pz - 7 -0.159335 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-4.486515D+00 - MO Center= -7.7D-16, -6.3D-16, 1.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.893886 1 Sb pz 13 0.715599 1 Sb px - 12 -0.526725 1 Sb pz 10 -0.421668 1 Sb px - 14 -0.246236 1 Sb py 9 -0.153922 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.486515D+00 - MO Center= 3.9D-16, -2.2D-16, -1.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.138928 1 Sb py 11 -0.671116 1 Sb py - 15 0.266720 1 Sb pz 8 -0.196117 1 Sb py - 12 -0.157166 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.730907D+00 - MO Center= -4.2D-17, 3.9D-18, 2.0D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.847601 1 Sb dxz 24 -0.675305 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.730907D+00 - MO Center= 7.1D-19, 1.4D-16, -2.2D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.848771 1 Sb dyz 26 -0.675733 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.730907D+00 - MO Center= 1.3D-16, 2.3D-16, -3.9D-18, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.908094 1 Sb dxx 31 -0.912204 1 Sb dyy - 22 -0.331912 1 Sb dxx 25 0.333414 1 Sb dyy - 29 0.321138 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.730907D+00 - MO Center= 5.3D-17, -1.7D-16, -2.6D-18, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.818570 1 Sb dxy 23 -0.664694 1 Sb dxy - 28 -0.186437 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.730907D+00 - MO Center= 3.6D-16, -1.9D-17, -1.5D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.065970 1 Sb dzz 31 -0.536656 1 Sb dyy - 28 -0.529314 1 Sb dxx 27 -0.389616 1 Sb dzz - 25 0.196150 1 Sb dyy 22 0.193466 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-5.150714D-01 - MO Center= 1.6D-15, 5.3D-16, 2.8D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.619969 1 Sb s 6 0.501924 1 Sb s - 4 0.491557 1 Sb s 3 0.226983 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.528127D-02 - MO Center= 8.5D-15, 8.5D-15, 9.4D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.439815 1 Sb px 19 -0.432923 1 Sb px - 17 0.333233 1 Sb py 20 -0.328011 1 Sb py - 13 -0.255125 1 Sb px 14 -0.193299 1 Sb py - 18 0.165178 1 Sb pz 21 -0.162589 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-1.528127D-02 - MO Center= -4.5D-15, -5.5D-15, 2.4D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.529684 1 Sb pz 21 -0.521383 1 Sb pz - 15 -0.307255 1 Sb pz 16 -0.223868 1 Sb px - 19 0.220360 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-1.528127D-02 - MO Center= -9.3D-15, 7.1D-15, -5.0D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.468655 1 Sb py 20 -0.461311 1 Sb py - 16 -0.297003 1 Sb px 19 0.292349 1 Sb px - 14 -0.271854 1 Sb py 13 0.172284 1 Sb px - 18 -0.154650 1 Sb pz 21 0.152226 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.974561D-01 - MO Center= 4.5D-13, 1.4D-13, 3.7D-14, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.302866 1 Sb s 5 -1.884954 1 Sb s - 34 -1.375914 1 Sb dxx 37 -1.375914 1 Sb dyy - 39 -1.375914 1 Sb dzz 28 -0.533834 1 Sb dxx - 31 -0.533834 1 Sb dyy 33 -0.533834 1 Sb dzz - 4 -0.426110 1 Sb s 3 -0.346699 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.652207D-01 - MO Center= -3.8D-13, 8.2D-14, 1.8D-15, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.344654 1 Sb px 19 1.219897 1 Sb px - 13 -0.487170 1 Sb px 17 -0.289102 1 Sb py - 20 -0.262279 1 Sb py 10 0.211588 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.652207D-01 - MO Center= -4.5D-14, -2.1D-13, 1.2D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.342621 1 Sb py 20 1.218052 1 Sb py - 14 -0.486433 1 Sb py 16 0.288403 1 Sb px - 19 0.261645 1 Sb px 11 0.211268 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.652207D-01 - MO Center= -8.9D-16, -2.9D-15, -5.0D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.373239 1 Sb pz 21 1.245830 1 Sb pz - 15 -0.497526 1 Sb pz 12 0.216086 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 4.128786D-01 - MO Center= -6.0D-15, -1.8D-14, -1.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.556166 1 Sb dxy 36 0.902844 1 Sb dxz - 29 -0.475689 1 Sb dxy 30 -0.275982 1 Sb dxz - 38 0.162675 1 Sb dyz 23 0.157928 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 4.128786D-01 - MO Center= -7.9D-17, 7.9D-16, 5.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.761980 1 Sb dyz 32 -0.538602 1 Sb dyz - 36 -0.395772 1 Sb dxz 26 0.178815 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 4.128786D-01 - MO Center= 8.6D-15, 2.9D-15, -3.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.513770 1 Sb dxz 35 -0.916262 1 Sb dxy - 30 -0.462730 1 Sb dxz 38 0.363641 1 Sb dyz - 29 0.280083 1 Sb dxy 24 0.153626 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 4.128786D-01 - MO Center= -1.1D-15, 1.1D-15, 1.9D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.986747 1 Sb dyy 34 -0.785889 1 Sb dxx - 31 -0.301629 1 Sb dyy 28 0.240231 1 Sb dxx - 39 -0.200858 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 4.128786D-01 - MO Center= 1.6D-15, 3.7D-16, -2.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.023428 1 Sb dzz 34 -0.685660 1 Sb dxx - 37 -0.337768 1 Sb dyy 33 -0.312842 1 Sb dzz - 28 0.209593 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 9.167809D-01 - MO Center= -2.1D-14, -6.9D-15, -1.1D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.589485 1 Sb s 34 -2.582203 1 Sb dxx - 37 -2.582203 1 Sb dyy 39 -2.582203 1 Sb dzz - 28 -1.141531 1 Sb dxx 31 -1.141531 1 Sb dyy - 33 -1.141531 1 Sb dzz 5 0.977311 1 Sb s - 4 -0.703093 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 9 8 7 10 - overlap 1.000 1.000 0.971 0.869 0.879 1.000 0.750 0.683 0.925 0.926 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 16 17 18 20 19 - overlap 0.661 0.729 0.730 0.744 1.000 0.875 0.816 0.908 0.857 0.816 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 21 23 24 25 26 25 28 30 29 - overlap 0.848 0.967 0.990 1.000 0.666 0.855 0.697 1.000 0.706 0.745 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 35 36 34 32 34 37 38 39 - overlap 0.925 0.888 0.888 0.669 0.846 0.736 1.000 1.000 1.000 + beta 29 34 32 36 35 33 37 38 39 + overlap 0.794 0.804 0.783 0.759 0.920 0.699 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7510 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.07E-4 3.09E-4 3.10E-4 5.17E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.35 0.36 0.37 0.37 0.37 0.37 0.37 0.0 0.0 0.0 +dft: xc 6 6 6 0.76 0.84 0.87 0.87 0.87 0.87 0.14 0.0 0.0 0.0 +dft:xcrho 54 63 84 0.17 0.17 0.18 0.18 0.18 0.18 2.20E-3 0.0 0.0 0.0 +dft:tabcd 54 63 84 0.22 0.25 0.26 0.25 0.26 0.28 3.31E-3 0.0 0.0 0.0 +dft:ebf 54 63 84 5.70E-2 6.32E-2 6.70E-2 5.94E-2 6.33E-2 6.55E-2 7.79E-4 0.0 0.0 0.0 +dft:excf 54 63 84 1.00E-2 1.17E-2 1.40E-2 1.10E-2 1.14E-2 1.19E-2 1.42E-4 0.0 0.0 0.0 +dft:diag 13 13 13 5.00E-3 5.00E-3 5.00E-3 3.33E-3 3.34E-3 3.34E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.89E-5 5.12E-5 5.39E-5 8.98E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 9.99E-4 1.00E-3 1.93E-3 1.93E-3 1.94E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 6.15E-3 6.15E-3 6.15E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 0.76 0.84 0.87 0.87 0.87 0.87 0.14 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.00E-3 3.00E-3 5.68E-3 5.79E-3 5.83E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 8.75E-3 1.30E-2 1.30E-2 1.30E-2 1.30E-2 1.30E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.2 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.2 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 4.02D-05s - Task times cpu: 22.3s wall: 22.3s - - + Task times cpu: 1.3s wall: 1.3s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 1.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -39298,12 +2893,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Becke 1988 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -39315,7 +2909,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -39330,7 +2924,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -39339,18 +2933,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 VS98 Correlation (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -6312.62469178 - + Non-variational initial energy ------------------------------ @@ -39359,3165 +2947,482 @@ set dft:direct F 2-e energy = 2378.755459 HOMO = -0.153665 LUMO = -0.153665 + + Time after variat. SCF: 2.6 + Time prior to 1st pass: 2.6 - Time after variat. SCF: 1346.0 - Time prior to 1st pass: 1346.0 + #quartets = 5.564D+03 #integrals = 5.170D+04 #direct = 0.0% #cached =100.0% - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 + Heap Space remaining (MW): 12.74 12740758 Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.5244303727 -6.32D+03 1.15D-02 4.17D-02 1349.4 - 9.35D-03 3.45D-02 - d= 0,ls=0.0,diis 2 -6315.5406158785 -1.62D-02 2.76D-03 1.38D-03 1352.8 - 1.53D-03 8.73D-04 - d= 0,ls=0.0,diis 3 -6315.5416855646 -1.07D-03 9.96D-04 7.17D-05 1356.2 - 8.68D-04 6.37D-05 - d= 0,ls=0.0,diis 4 -6315.5418141872 -1.29D-04 2.68D-04 3.30D-06 1359.6 - 5.75D-04 9.15D-06 - d= 0,ls=0.0,diis 5 -6315.5418278453 -1.37D-05 3.48D-05 1.38D-07 1362.9 - 1.57D-04 3.32D-07 - d= 0,ls=0.0,diis 6 -6315.5418283111 -4.66D-07 2.26D-06 6.03D-10 1366.3 - 2.28D-06 7.23D-10 + d= 0,ls=0.0,diis 1 -6312.7019669789 -6.31D+03 1.56D-02 8.15D-01 3.0 + 8.34D-03 8.18D-01 + d= 0,ls=0.0,diis 2 -6312.7155092517 -1.35D-02 7.46D-03 3.02D-03 3.1 + 4.89D-03 1.47D-03 + d= 0,ls=0.0,diis 3 -6312.7169087456 -1.40D-03 2.65D-03 1.50D-03 3.2 + 1.78D-03 9.99D-04 + d= 0,ls=0.0,diis 4 -6312.7178417006 -9.33D-04 1.64D-04 2.61D-06 3.3 + 1.04D-04 1.23D-06 + d= 0,ls=0.0,diis 5 -6312.7178441623 -2.46D-06 7.64D-06 5.49D-09 3.5 + 5.70D-06 1.71D-09 + d= 0,ls=0.0,diis 6 -6312.7178441675 -5.21D-09 1.81D-07 3.54D-12 3.6 + 1.52D-07 3.14D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -6315.541828311066 - One electron energy = -8692.512525908513 - Coulomb energy = 2543.473767682882 - Exchange-Corr. energy = -166.503070085436 + Total DFT energy = -6312.717844167467 + One electron energy = -8691.095195268561 + Coulomb energy = 2541.952942161190 + Exchange-Corr. energy = -163.575591060096 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 51.000000063745 - - Total iterative time = 20.4s + Numeric. integr. density = 51.000000091331 + Total iterative time = 0.9s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.085641D+01 - MO Center= -2.1D-17, 1.5D-16, 5.0D-17, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-1.922465D+01 + MO Center= -2.6D-16, -3.0D-17, -1.3D-16, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.955028 1 Sb dyy 27 -0.714730 1 Sb dzz - 22 -0.240299 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-6.133806D+00 - MO Center= 1.6D-17, 1.9D-16, 9.1D-17, r^2= 2.1D-01 + 27 0.936252 1 Sb dzz 22 -0.681737 1 Sb dxx + 26 0.345298 1 Sb dyz 25 -0.254515 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.029628D+00 + MO Center= -1.5D-16, 1.7D-16, 6.6D-17, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.179602 1 Sb s 3 0.704178 1 Sb s - 2 -0.258104 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.512945D+00 - MO Center= -5.7D-16, 3.2D-16, 2.5D-16, r^2= 2.4D-01 + 4 1.197829 1 Sb s 3 0.695386 1 Sb s + 2 -0.265664 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.621612D+00 + MO Center= -1.9D-16, -6.1D-17, -3.0D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.110653 1 Sb px 10 -0.652920 1 Sb px - 15 0.315509 1 Sb pz 14 0.207155 1 Sb py - 7 -0.190563 1 Sb px 12 -0.185478 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.512945D+00 - MO Center= 6.1D-17, 3.0D-16, -2.9D-16, r^2= 2.4D-01 + 13 0.838709 1 Sb px 15 -0.644303 1 Sb pz + 14 0.500633 1 Sb py 10 -0.497624 1 Sb px + 12 0.382279 1 Sb pz 11 -0.297036 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.621612D+00 + MO Center= -2.4D-16, -2.4D-16, -1.5D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.941137 1 Sb py 15 -0.699806 1 Sb pz - 11 -0.553267 1 Sb py 12 0.411395 1 Sb pz - 8 -0.161478 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.512945D+00 - MO Center= -2.7D-17, 1.9D-16, -7.2D-16, r^2= 2.4D-01 + 15 0.878891 1 Sb pz 13 0.759472 1 Sb px + 12 -0.521465 1 Sb pz 10 -0.450611 1 Sb px + 9 -0.152831 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.621612D+00 + MO Center= 5.6D-17, -6.7D-17, -3.6D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.886980 1 Sb pz 14 0.668847 1 Sb py - 12 -0.521429 1 Sb pz 11 -0.393195 1 Sb py - 13 -0.376720 1 Sb px 10 0.221463 1 Sb px - 9 -0.152186 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.738764D+00 - MO Center= -1.8D-16, -1.0D-16, -1.1D-15, r^2= 3.5D-01 + 14 1.048148 1 Sb py 11 -0.621889 1 Sb py + 15 0.426166 1 Sb pz 13 -0.298265 1 Sb px + 12 -0.252854 1 Sb pz 8 -0.182263 1 Sb py + 10 0.176967 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.262156D+00 + MO Center= -9.4D-16, 9.3D-16, 3.2D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.763192 1 Sb dxz 24 -0.643878 1 Sb dxz - 32 -0.462072 1 Sb dyz 29 0.249186 1 Sb dxy - 26 0.168738 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.738764D+00 - MO Center= -1.6D-16, -3.4D-16, 1.4D-17, r^2= 3.5D-01 + 29 1.779073 1 Sb dxy 23 -0.657188 1 Sb dxy + 32 -0.230166 1 Sb dyz 33 0.204812 1 Sb dzz + 30 -0.163274 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.262156D+00 + MO Center= 7.9D-17, 3.0D-16, -1.3D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.816849 1 Sb dxy 23 -0.663472 1 Sb dxy - 32 0.236540 1 Sb dyz 30 -0.194409 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.738764D+00 - MO Center= 1.5D-18, 1.5D-17, 3.0D-16, r^2= 3.5D-01 + 33 -0.903914 1 Sb dzz 31 0.839945 1 Sb dyy + 32 0.420257 1 Sb dyz 29 0.353361 1 Sb dxy + 27 0.333905 1 Sb dzz 25 -0.310275 1 Sb dyy + 26 -0.155243 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.262156D+00 + MO Center= 3.2D-16, 9.6D-17, -2.9D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.767805 1 Sb dyz 26 -0.645562 1 Sb dyz - 30 0.486211 1 Sb dxz 24 -0.177553 1 Sb dxz - 29 -0.178007 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.738764D+00 - MO Center= 6.8D-16, -1.9D-16, -1.4D-16, r^2= 3.5D-01 + 30 0.985036 1 Sb dxz 32 -0.825624 1 Sb dyz + 28 -0.725247 1 Sb dxx 31 0.545728 1 Sb dyy + 24 -0.363872 1 Sb dxz 26 0.304985 1 Sb dyz + 22 0.267906 1 Sb dxx 25 -0.201592 1 Sb dyy + 33 0.179519 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.262156D+00 + MO Center= 1.8D-16, -4.3D-16, -3.6D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.049462 1 Sb dxx 31 -0.673541 1 Sb dyy - 22 -0.383240 1 Sb dxx 33 -0.375921 1 Sb dzz - 25 0.245962 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.738764D+00 - MO Center= 9.5D-17, -1.1D-16, 3.0D-17, r^2= 3.5D-01 + 32 1.415002 1 Sb dyz 28 -0.650170 1 Sb dxx + 26 -0.522701 1 Sb dyz 33 0.465756 1 Sb dzz + 22 0.240172 1 Sb dxx 31 0.184414 1 Sb dyy + 27 -0.172050 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.262156D+00 + MO Center= 1.2D-15, 4.4D-16, 7.1D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.994126 1 Sb dzz 31 -0.821122 1 Sb dyy - 27 -0.363032 1 Sb dzz 25 0.299855 1 Sb dyy - 28 -0.173004 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-7.081193D-01 - MO Center= 5.7D-16, 2.2D-15, 6.6D-16, r^2= 1.8D+00 + 30 1.528675 1 Sb dxz 32 0.676103 1 Sb dyz + 24 -0.564691 1 Sb dxz 28 0.399818 1 Sb dxx + 31 -0.275854 1 Sb dyy 29 0.272022 1 Sb dxy + 26 -0.249752 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-4.356768D-01 + MO Center= -2.7D-15, -1.1D-15, -1.8D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.691371 1 Sb s 6 0.413282 1 Sb s - 4 0.364708 1 Sb s 3 0.218587 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.492741D-01 - MO Center= -7.8D-16, -2.7D-16, 5.1D-15, r^2= 2.6D+00 + 5 0.661248 1 Sb s 4 0.517541 1 Sb s + 6 0.429637 1 Sb s 3 0.237458 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.815865D-01 + MO Center= 2.5D-14, 1.8D-14, -1.3D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.790894 1 Sb px 17 -0.433885 1 Sb py - 13 -0.390705 1 Sb px 14 0.214341 1 Sb py - 19 -0.205738 1 Sb px 10 0.174671 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-3.492741D-01 - MO Center= 2.5D-15, -5.8D-16, -3.5D-15, r^2= 2.6D+00 + 16 0.752152 1 Sb px 13 -0.380601 1 Sb px + 18 0.354690 1 Sb pz 19 -0.245494 1 Sb px + 17 -0.226764 1 Sb py 15 -0.179479 1 Sb pz + 10 0.172412 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-1.815865D-01 + MO Center= 8.2D-15, -8.3D-16, 7.6D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.857108 1 Sb pz 15 -0.423416 1 Sb pz - 17 0.225379 1 Sb py 21 -0.222962 1 Sb pz - 12 0.189295 1 Sb pz 16 0.174845 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-3.492741D-01 - MO Center= 2.5D-15, -7.0D-15, 1.9D-15, r^2= 2.6D+00 + 18 -0.554627 1 Sb pz 17 0.512178 1 Sb py + 16 0.415959 1 Sb px 15 0.280650 1 Sb pz + 14 -0.259170 1 Sb py 13 -0.210482 1 Sb px + 21 0.181024 1 Sb pz 20 -0.167169 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-1.815865D-01 + MO Center= -2.0D-16, 5.7D-16, 2.1D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.759572 1 Sb py 16 0.399897 1 Sb px - 14 -0.375232 1 Sb py 18 -0.281308 1 Sb pz - 13 -0.197551 1 Sb px 20 -0.197590 1 Sb py - 11 0.167754 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.552811D-01 - MO Center= 7.0D-15, 5.2D-13, 5.1D-14, r^2= 6.6D+00 + 17 0.655142 1 Sb py 18 0.556366 1 Sb pz + 14 -0.331512 1 Sb py 15 -0.281530 1 Sb pz + 20 -0.213831 1 Sb py 21 -0.181592 1 Sb pz + 11 0.150175 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 8.280734D-02 + MO Center= 2.4D-14, -1.1D-14, 5.3D-14, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.525934 1 Sb s 5 -1.833689 1 Sb s - 34 -1.477741 1 Sb dxx 37 -1.477741 1 Sb dyy - 39 -1.477741 1 Sb dzz 28 -0.583918 1 Sb dxx - 31 -0.583918 1 Sb dyy 33 -0.583918 1 Sb dzz - 4 -0.456692 1 Sb s 3 -0.343218 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.873993D-01 - MO Center= 1.2D-13, -4.2D-14, 4.5D-14, r^2= 7.6D+00 + 6 4.913139 1 Sb s 5 -1.915871 1 Sb s + 34 -1.195469 1 Sb dxx 37 -1.195469 1 Sb dyy + 39 -1.195469 1 Sb dzz 28 -0.474507 1 Sb dxx + 31 -0.474507 1 Sb dyy 33 -0.474507 1 Sb dzz + 4 -0.405990 1 Sb s 3 -0.345690 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.205212D-01 + MO Center= 1.2D-14, 1.6D-14, -1.5D-14, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.178728 1 Sb px 16 1.035645 1 Sb px - 21 0.515038 1 Sb pz 18 0.452519 1 Sb pz - 20 -0.410497 1 Sb py 17 -0.360668 1 Sb py - 13 -0.345515 1 Sb px 15 -0.150971 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.873993D-01 - MO Center= 2.0D-14, -1.7D-15, -4.9D-14, r^2= 7.6D+00 + 20 1.108744 1 Sb py 17 1.005741 1 Sb py + 21 -0.570672 1 Sb pz 18 -0.517656 1 Sb pz + 19 0.494240 1 Sb px 16 0.448325 1 Sb px + 14 -0.342630 1 Sb py 15 0.176352 1 Sb pz + 13 -0.152733 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.205212D-01 + MO Center= -2.0D-14, -1.7D-14, -4.7D-14, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.238724 1 Sb pz 18 1.088358 1 Sb pz - 19 -0.537216 1 Sb px 16 -0.472004 1 Sb px - 15 -0.363102 1 Sb pz 13 0.157472 1 Sb px - 12 0.155576 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.873993D-01 - MO Center= -1.4D-13, -5.2D-13, -3.8D-14, r^2= 7.6D+00 + 21 1.183789 1 Sb pz 18 1.073814 1 Sb pz + 19 0.497824 1 Sb px 16 0.451576 1 Sb px + 20 0.387385 1 Sb py 15 -0.365820 1 Sb pz + 17 0.351396 1 Sb py 12 0.158920 1 Sb pz + 13 -0.153840 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.205212D-01 + MO Center= -8.1D-15, 4.8D-15, 6.0D-15, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.286286 1 Sb py 17 1.130146 1 Sb py - 19 0.381014 1 Sb px 14 -0.377043 1 Sb py - 16 0.334764 1 Sb px 11 0.161549 1 Sb py - 21 0.153200 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.318035D-01 - MO Center= -7.4D-15, -2.1D-15, 2.8D-15, r^2= 2.8D+00 + 19 1.143307 1 Sb px 16 1.037093 1 Sb px + 20 -0.647976 1 Sb py 17 -0.587778 1 Sb py + 13 -0.353310 1 Sb px 21 -0.268755 1 Sb pz + 18 -0.243788 1 Sb pz 14 0.200241 1 Sb py + 10 0.153486 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.089925D-01 + MO Center= 1.2D-15, 2.7D-15, -8.5D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.042743 1 Sb dxx 37 -0.534478 1 Sb dyy - 39 -0.508265 1 Sb dzz 28 -0.331225 1 Sb dxx - 31 0.169776 1 Sb dyy 33 0.161449 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 3.318035D-01 - MO Center= 2.8D-16, 5.5D-14, 5.3D-15, r^2= 2.8D+00 + 39 0.987770 1 Sb dzz 37 -0.757454 1 Sb dyy + 33 -0.324891 1 Sb dzz 31 0.249137 1 Sb dyy + 34 -0.230316 1 Sb dxx 36 -0.160082 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.089925D-01 + MO Center= 5.5D-15, -6.6D-16, 4.0D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -0.910577 1 Sb dzz 37 0.895465 1 Sb dyy - 33 0.289243 1 Sb dzz 31 -0.284442 1 Sb dyy - - Vector 34 Occ=0.000000D+00 E= 3.318035D-01 - MO Center= -1.1D-15, -3.5D-16, -1.5D-15, r^2= 2.8D+00 + 35 1.585819 1 Sb dxy 29 -0.521597 1 Sb dxy + 36 -0.517660 1 Sb dxz 34 -0.347156 1 Sb dxx + 37 0.321222 1 Sb dyy 23 0.176098 1 Sb dxy + 38 0.172300 1 Sb dyz 30 0.170265 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.089925D-01 + MO Center= -1.7D-15, -1.2D-15, 1.1D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.739878 1 Sb dxz 30 -0.552668 1 Sb dxz - 35 0.483006 1 Sb dxy 24 0.184032 1 Sb dxz - 29 -0.153426 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.318035D-01 - MO Center= 7.6D-16, 1.3D-15, -2.0D-14, r^2= 2.8D+00 + 36 1.388278 1 Sb dxz 38 -0.975625 1 Sb dyz + 30 -0.456623 1 Sb dxz 35 0.355235 1 Sb dxy + 32 0.320896 1 Sb dyz 34 -0.288616 1 Sb dxx + 37 0.182969 1 Sb dyy 24 0.154162 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 2.089925D-01 + MO Center= -3.6D-14, -1.6D-14, -1.1D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.803914 1 Sb dyz 32 -0.573009 1 Sb dyz - 26 0.190805 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 3.318035D-01 - MO Center= -9.5D-15, -3.7D-15, 5.7D-16, r^2= 2.8D+00 + 34 0.851965 1 Sb dxx 35 0.771819 1 Sb dxy + 37 -0.598749 1 Sb dyy 36 0.543395 1 Sb dxz + 28 -0.280223 1 Sb dxx 38 0.270771 1 Sb dyz + 29 -0.253862 1 Sb dxy 39 -0.253217 1 Sb dzz + 31 0.196937 1 Sb dyy 30 -0.178730 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 2.089925D-01 + MO Center= -5.8D-15, 4.3D-15, 1.3D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.739306 1 Sb dxy 29 -0.552486 1 Sb dxy - 36 -0.480768 1 Sb dxz 23 0.183971 1 Sb dxy - 30 0.152715 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 8.803401D-01 - MO Center= -7.7D-17, -1.2D-15, 8.0D-17, r^2= 3.7D+00 + 38 1.481083 1 Sb dyz 36 0.863155 1 Sb dxz + 32 -0.487148 1 Sb dyz 34 -0.323062 1 Sb dxx + 30 -0.283903 1 Sb dxz 39 0.188237 1 Sb dzz + 26 0.164467 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 7.141001D-01 + MO Center= 1.8D-16, -1.6D-15, 2.1D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.412069 1 Sb s 34 -2.543251 1 Sb dxx - 37 -2.543251 1 Sb dyy 39 -2.543251 1 Sb dzz - 28 -1.168633 1 Sb dxx 31 -1.168633 1 Sb dyy - 33 -1.168633 1 Sb dzz 5 1.099830 1 Sb s - 4 -0.767331 1 Sb s - - + 6 5.857423 1 Sb s 34 -2.617128 1 Sb dxx + 37 -2.617128 1 Sb dyy 39 -2.617128 1 Sb dzz + 28 -1.018724 1 Sb dxx 31 -1.018724 1 Sb dyy + 33 -1.018724 1 Sb dzz 5 0.703030 1 Sb s + 4 -0.457477 1 Sb s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.085298D+01 - MO Center= -1.3D-17, 3.3D-16, -1.3D-17, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-1.922248D+01 + MO Center= 7.5D-17, 2.3D-17, 1.0D-16, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.961086 1 Sb dzz 25 -0.699853 1 Sb dyy - 22 -0.261233 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-6.115960D+00 - MO Center= 3.8D-17, 2.3D-16, 3.6D-17, r^2= 2.1D-01 + 26 0.975727 1 Sb dyz 25 -0.659837 1 Sb dyy + 23 -0.537090 1 Sb dxy 24 0.531646 1 Sb dxz + 22 0.507869 1 Sb dxx 27 0.151968 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.024295D+00 + MO Center= -2.2D-16, -1.0D-16, -3.6D-17, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.161518 1 Sb s 3 0.702331 1 Sb s - 2 -0.257535 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.494700D+00 - MO Center= 1.7D-16, -1.6D-16, 5.8D-17, r^2= 2.4D-01 + 4 1.192252 1 Sb s 3 0.694993 1 Sb s + 2 -0.265691 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.615745D+00 + MO Center= -6.1D-17, 1.4D-16, 5.3D-17, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.096633 1 Sb py 11 -0.644797 1 Sb py - 13 -0.323673 1 Sb px 15 0.260213 1 Sb pz - 10 0.190313 1 Sb px 8 -0.188208 1 Sb py - 12 -0.152999 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.494700D+00 - MO Center= 1.1D-16, -8.1D-17, -1.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.922835 1 Sb pz 13 -0.604578 1 Sb px - 12 -0.542607 1 Sb pz 14 -0.397416 1 Sb py - 10 0.355479 1 Sb px 11 0.233672 1 Sb py - 9 -0.158381 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.494700D+00 - MO Center= -3.8D-16, 1.2D-17, 2.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.951210 1 Sb px 15 0.675087 1 Sb pz - 10 -0.559291 1 Sb px 12 -0.396937 1 Sb pz - 7 -0.163250 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.730955D+00 - MO Center= -2.2D-16, 1.9D-16, 1.0D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.697933 1 Sb dxy 32 -0.731130 1 Sb dyz - 23 -0.619770 1 Sb dxy 26 0.266873 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.730955D+00 - MO Center= -4.4D-17, -1.3D-16, -8.5D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.696897 1 Sb dyz 29 0.730177 1 Sb dxy - 26 -0.619392 1 Sb dyz 23 -0.266525 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.730955D+00 - MO Center= -6.9D-16, 2.7D-17, 4.2D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.846517 1 Sb dxz 24 -0.674005 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.730955D+00 - MO Center= -1.8D-16, -2.7D-16, -1.3D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.066629 1 Sb dyy 33 -0.546364 1 Sb dzz - 28 -0.520264 1 Sb dxx 25 -0.389335 1 Sb dyy - 27 0.199431 1 Sb dzz 22 0.189904 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.730955D+00 - MO Center= 1.1D-16, 2.6D-18, 1.2D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.932281 1 Sb dxx 33 -0.916426 1 Sb dzz - 22 -0.340296 1 Sb dxx 27 0.334509 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-5.339477D-01 - MO Center= -1.8D-15, 1.3D-15, -5.0D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.603143 1 Sb s 4 0.434297 1 Sb s - 6 0.343074 1 Sb s 3 0.215711 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-4.945529D-02 - MO Center= 5.2D-15, -1.0D-14, -1.0D-14, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.476357 1 Sb py 18 -0.404159 1 Sb pz - 20 -0.339692 1 Sb py 21 0.288208 1 Sb pz - 14 -0.259889 1 Sb py 16 -0.244241 1 Sb px - 15 0.220500 1 Sb pz 19 0.174170 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-4.945529D-02 - MO Center= -3.2D-16, 1.6D-15, -5.2D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.604986 1 Sb px 19 -0.431419 1 Sb px - 13 -0.330066 1 Sb px 18 -0.280527 1 Sb pz - 21 0.200045 1 Sb pz 15 0.153049 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-4.945529D-02 - MO Center= 7.6D-16, -6.7D-16, 6.2D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.466678 1 Sb py 18 0.455932 1 Sb pz - 20 -0.332790 1 Sb py 21 -0.325127 1 Sb pz - 14 -0.254608 1 Sb py 15 -0.248746 1 Sb pz - 16 0.155731 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 2.091986D-01 - MO Center= -8.6D-15, 1.7D-14, 4.2D-16, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.030430 1 Sb s 5 -1.978721 1 Sb s - 34 -1.248126 1 Sb dxx 37 -1.248126 1 Sb dyy - 39 -1.248126 1 Sb dzz 28 -0.426828 1 Sb dxx - 31 -0.426828 1 Sb dyy 33 -0.426828 1 Sb dzz - 3 -0.340650 1 Sb s 4 -0.295864 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.646760D-01 - MO Center= -8.2D-16, -4.9D-14, -1.2D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.218218 1 Sb py 20 1.174891 1 Sb py - 18 -0.528759 1 Sb pz 21 -0.509953 1 Sb pz - 14 -0.431779 1 Sb py 11 0.186567 1 Sb py - 15 0.187410 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.646760D-01 - MO Center= -1.4D-15, 1.1D-15, -1.8D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.215180 1 Sb pz 21 1.171961 1 Sb pz - 17 0.512307 1 Sb py 20 0.494087 1 Sb py - 15 -0.430702 1 Sb pz 12 0.186102 1 Sb pz - 16 0.185472 1 Sb px 14 -0.181579 1 Sb py - 19 0.178876 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.646760D-01 - MO Center= 1.2D-14, -1.5D-15, -1.1D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.315006 1 Sb px 19 1.268237 1 Sb px - 13 -0.466084 1 Sb px 10 0.201390 1 Sb px - 17 -0.164337 1 Sb py 20 -0.158492 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.273678D-01 - MO Center= -4.6D-16, 1.4D-14, -2.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.973843 1 Sb dxx 37 -0.810251 1 Sb dyy - 28 -0.297414 1 Sb dxx 31 0.247452 1 Sb dyy - 39 -0.163592 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 3.273678D-01 - MO Center= 2.1D-15, 3.3D-14, 4.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.030047 1 Sb dzz 37 -0.656698 1 Sb dyy - 34 -0.373349 1 Sb dxx 33 -0.314578 1 Sb dzz - 31 0.200557 1 Sb dyy - - Vector 34 Occ=0.000000D+00 E= 3.273678D-01 - MO Center= -2.9D-15, -9.2D-16, 8.5D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.682459 1 Sb dxy 38 -0.612022 1 Sb dyz - 29 -0.513827 1 Sb dxy 36 -0.240904 1 Sb dxz - 32 0.186913 1 Sb dyz 23 0.170361 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.273678D-01 - MO Center= -2.8D-15, -1.4D-15, -4.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.707276 1 Sb dxz 30 -0.521406 1 Sb dxz - 38 0.432497 1 Sb dyz 35 0.401785 1 Sb dxy - 24 0.172874 1 Sb dxz - - Vector 36 Occ=0.000000D+00 E= 3.273678D-01 - MO Center= 1.2D-15, -3.0D-15, 6.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.643670 1 Sb dyz 36 -0.538934 1 Sb dxz - 35 0.520744 1 Sb dxy 32 -0.501980 1 Sb dyz - 26 0.166434 1 Sb dyz 30 0.164592 1 Sb dxz - 29 -0.159036 1 Sb dxy - - Vector 37 Occ=0.000000D+00 E= 8.421253D-01 - MO Center= 4.3D-16, 7.2D-17, 5.2D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.855775 1 Sb s 34 -2.656868 1 Sb dxx - 37 -2.656868 1 Sb dyy 39 -2.656868 1 Sb dzz - 28 -1.225676 1 Sb dxx 31 -1.225676 1 Sb dyy - 33 -1.225676 1 Sb dzz 5 0.975884 1 Sb s - 4 -0.811775 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 13 - overlap 1.000 1.000 0.880 0.982 0.868 1.000 0.952 0.860 0.908 0.887 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 11 14 15 18 17 16 21 19 - overlap 0.794 0.689 0.688 0.871 1.000 0.941 0.752 0.790 0.962 0.855 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 23 22 24 26 27 25 28 31 30 - overlap 0.854 0.783 0.779 0.999 0.747 0.849 0.613 0.997 0.847 0.772 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 29 32 33 35 36 34 37 38 39 - overlap 0.833 0.939 0.939 0.964 0.888 0.917 0.996 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7518 (Exact = 3.7500) - - - Task times cpu: 22.3s wall: 22.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 ACM (AD Becke, J.Chem.Phys. 98, 5648 (1993) doi:10.1063/1.464913) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1368.3 - Time prior to 1st pass: 1368.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.3591344562 -6.32D+03 1.74D-02 6.15D-01 1371.8 - 8.06D-03 6.09D-01 - d= 0,ls=0.0,diis 2 -6315.3777693552 -1.86D-02 4.60D-03 2.86D-03 1375.2 - 3.54D-03 1.85D-03 - d= 0,ls=0.0,diis 3 -6315.3790781749 -1.31D-03 1.43D-03 6.10D-04 1378.6 - 1.02D-03 5.35D-04 - d= 0,ls=0.0,diis 4 -6315.3793633846 -2.85D-04 6.06D-05 3.05D-07 1382.1 - 2.65D-05 2.24D-07 - d= 0,ls=0.0,diis 5 -6315.3793636775 -2.93D-07 3.09D-06 3.48D-09 1385.5 - 1.03D-05 5.42D-09 - d= 0,ls=0.0,diis 6 -6315.3793636820 -4.47D-09 2.70D-07 6.65D-12 1388.9 - 2.87D-07 2.74D-12 - - - Total DFT energy = -6315.379363681977 - One electron energy = -8692.727489930383 - Coulomb energy = 2543.638970939700 - Exchange-Corr. energy = -166.290844691294 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000065722 - - Total iterative time = 20.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.959845D+01 - MO Center= 2.2D-16, -6.9D-18, 1.4D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.971565 1 Sb dxx 27 -0.658623 1 Sb dzz - 25 -0.312942 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.288224D+00 - MO Center= -7.8D-16, 2.5D-15, 2.0D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.195613 1 Sb s 3 0.697275 1 Sb s - 2 -0.264433 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.837908D+00 - MO Center= -1.6D-16, 5.9D-16, -2.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.062965 1 Sb pz 12 -0.629718 1 Sb pz - 14 0.473641 1 Sb py 11 -0.280593 1 Sb py - 9 -0.184457 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.837908D+00 - MO Center= -1.2D-16, -8.8D-16, 4.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.069463 1 Sb py 11 -0.633567 1 Sb py - 15 -0.476268 1 Sb pz 12 0.282149 1 Sb pz - 8 -0.185585 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.837908D+00 - MO Center= 6.8D-16, 1.2D-15, 1.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.163712 1 Sb px 10 -0.689402 1 Sb px - 7 -0.201940 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.394712D+00 - MO Center= 1.2D-16, -8.9D-16, -7.3D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.758689 1 Sb dxy 23 -0.648243 1 Sb dxy - 32 -0.528132 1 Sb dyz 26 0.194667 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.394712D+00 - MO Center= 3.8D-16, -2.7D-17, -1.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.824384 1 Sb dxz 24 -0.672458 1 Sb dxz - 32 -0.180646 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.394712D+00 - MO Center= 9.4D-17, -2.0D-17, 3.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.745292 1 Sb dyz 26 -0.643305 1 Sb dyz - 29 0.517187 1 Sb dxy 30 0.205687 1 Sb dxz - 23 -0.190633 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.394712D+00 - MO Center= 1.0D-16, -1.2D-16, -8.3D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.058263 1 Sb dyy 28 -0.540284 1 Sb dxx - 33 -0.517979 1 Sb dzz 25 -0.390070 1 Sb dyy - 22 0.199146 1 Sb dxx 27 0.190924 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.394712D+00 - MO Center= 1.3D-16, -8.1D-18, -1.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.925979 1 Sb dzz 28 0.909803 1 Sb dxx - 27 0.341311 1 Sb dzz 22 -0.335349 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-5.158669D-01 - MO Center= -9.5D-15, 4.3D-14, 6.0D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.674277 1 Sb s 4 0.506864 1 Sb s - 6 0.399331 1 Sb s 3 0.237817 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.354826D-01 - MO Center= 9.1D-15, -4.1D-14, 2.2D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.888450 1 Sb py 14 -0.442470 1 Sb py - 20 -0.235514 1 Sb py 11 0.199766 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-2.354826D-01 - MO Center= -3.7D-15, 1.6D-14, 2.7D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.878582 1 Sb px 13 -0.437555 1 Sb px - 19 -0.232899 1 Sb px 10 0.197547 1 Sb px - 18 0.157860 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-2.354826D-01 - MO Center= -1.1D-14, 1.9D-14, 3.8D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.883767 1 Sb pz 15 -0.440137 1 Sb pz - 21 -0.234273 1 Sb pz 12 0.198713 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 9.512888D-02 - MO Center= -7.9D-14, 3.4D-13, -7.4D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.906725 1 Sb s 5 -1.916219 1 Sb s - 34 -1.191373 1 Sb dxx 37 -1.191373 1 Sb dyy - 39 -1.191373 1 Sb dzz 28 -0.470308 1 Sb dxx - 31 -0.470308 1 Sb dyy 33 -0.470308 1 Sb dzz - 4 -0.397212 1 Sb s 3 -0.344107 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.326274D-01 - MO Center= -3.8D-14, -3.1D-13, 3.8D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.309136 1 Sb py 17 1.153121 1 Sb py - 14 -0.387757 1 Sb py 21 -0.249346 1 Sb pz - 18 -0.219631 1 Sb pz 19 0.213198 1 Sb px - 16 0.187790 1 Sb px 11 0.167824 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.326274D-01 - MO Center= 1.2D-13, -2.3D-14, -5.6D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.235682 1 Sb px 16 1.088420 1 Sb px - 21 -0.459533 1 Sb pz 18 -0.404769 1 Sb pz - 13 -0.366000 1 Sb px 20 -0.288761 1 Sb py - 17 -0.254349 1 Sb py 10 0.158408 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.326274D-01 - MO Center= 5.7D-14, 1.7D-14, 6.4D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.244234 1 Sb pz 18 1.095954 1 Sb pz - 19 0.499100 1 Sb px 16 0.439620 1 Sb px - 15 -0.368534 1 Sb pz 12 0.159504 1 Sb pz - 20 0.155704 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 2.145875D-01 - MO Center= -5.1D-14, -1.2D-14, 1.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.754814 1 Sb dxz 30 -0.570239 1 Sb dxz - 38 0.413161 1 Sb dyz 24 0.191925 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 2.145875D-01 - MO Center= 5.7D-15, -2.9D-14, 3.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.697103 1 Sb dyz 32 -0.551486 1 Sb dyz - 35 -0.446344 1 Sb dxy 36 -0.427122 1 Sb dxz - 26 0.185613 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.145875D-01 - MO Center= -5.6D-15, -1.2D-14, -1.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.746671 1 Sb dxy 29 -0.567593 1 Sb dxy - 38 0.459297 1 Sb dyz 23 0.191034 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.145875D-01 - MO Center= 4.2D-17, -2.1D-15, 1.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.913725 1 Sb dyy 39 -0.891929 1 Sb dzz - 31 -0.296922 1 Sb dyy 33 0.289839 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 2.145875D-01 - MO Center= 8.1D-15, -5.2D-15, -3.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.042494 1 Sb dxx 39 -0.540124 1 Sb dzz - 37 -0.502370 1 Sb dyy 28 -0.338766 1 Sb dxx - 33 0.175517 1 Sb dzz 31 0.163249 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.348432D-01 - MO Center= -2.3D-16, 2.3D-15, 3.2D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.872967 1 Sb s 34 -2.623997 1 Sb dxx - 37 -2.623997 1 Sb dyy 39 -2.623997 1 Sb dzz - 28 -1.034639 1 Sb dxx 31 -1.034639 1 Sb dyy - 33 -1.034639 1 Sb dzz 5 0.715186 1 Sb s - 4 -0.484512 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.959592D+01 - MO Center= 3.8D-17, 1.3D-16, 3.7D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.861320 1 Sb dxx 24 0.812770 1 Sb dxz - 27 -0.562051 1 Sb dzz 25 -0.299270 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.281024D+00 - MO Center= -4.4D-16, 2.9D-15, 5.1D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.188700 1 Sb s 3 0.696689 1 Sb s - 2 -0.264380 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.829749D+00 - MO Center= -1.8D-16, -4.7D-16, -1.3D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.985946 1 Sb py 15 0.627086 1 Sb pz - 11 -0.583993 1 Sb py 12 -0.371434 1 Sb pz - 8 -0.171058 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.829749D+00 - MO Center= -2.7D-16, 8.7D-16, 7.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.984884 1 Sb pz 14 -0.612437 1 Sb py - 12 -0.583364 1 Sb pz 11 0.362757 1 Sb py - 9 -0.170874 1 Sb pz 13 -0.164995 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.829749D+00 - MO Center= 6.0D-16, 1.2D-15, 2.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.156764 1 Sb px 10 -0.685172 1 Sb px - 7 -0.200695 1 Sb px 14 -0.158526 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.383560D+00 - MO Center= 1.1D-18, -5.5D-16, -3.0D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.406070 1 Sb dyz 29 -1.189390 1 Sb dxy - 26 -0.518086 1 Sb dyz 23 0.438247 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.383560D+00 - MO Center= 6.9D-17, -5.5D-16, 5.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.408367 1 Sb dxy 32 1.187483 1 Sb dyz - 23 -0.518932 1 Sb dxy 26 -0.437544 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.383560D+00 - MO Center= 1.9D-16, -9.0D-18, 1.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.840665 1 Sb dxz 24 -0.678218 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.383560D+00 - MO Center= -1.3D-17, -1.2D-15, 8.7D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.026675 1 Sb dyy 33 -0.756339 1 Sb dzz - 25 -0.378293 1 Sb dyy 27 0.278683 1 Sb dzz - 28 -0.270336 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.383560D+00 - MO Center= -3.7D-16, 1.1D-16, 3.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.029255 1 Sb dxx 33 -0.748546 1 Sb dzz - 22 -0.379243 1 Sb dxx 31 -0.280709 1 Sb dyy - 27 0.275812 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-4.203246D-01 - MO Center= -1.3D-14, 4.6D-14, 6.3D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.663768 1 Sb s 4 0.557716 1 Sb s - 6 0.458319 1 Sb s 3 0.243086 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.073797D-01 - MO Center= -5.1D-15, 9.7D-16, 1.3D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.783059 1 Sb py 14 -0.402419 1 Sb py - 20 -0.326140 1 Sb py 18 -0.207512 1 Sb pz - 11 0.182029 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-1.073797D-01 - MO Center= 2.8D-15, 2.8D-14, 1.1D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.806001 1 Sb px 13 -0.414209 1 Sb px - 19 -0.335695 1 Sb px 10 0.187362 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-1.073797D-01 - MO Center= -7.6D-15, 1.8D-14, -9.6D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.779245 1 Sb pz 15 -0.400459 1 Sb pz - 21 -0.324551 1 Sb pz 17 0.206006 1 Sb py - 12 0.181143 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.352726D-01 - MO Center= -1.6D-13, 3.5D-13, -4.5D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.014014 1 Sb s 5 -1.884928 1 Sb s - 34 -1.240873 1 Sb dxx 37 -1.240873 1 Sb dyy - 39 -1.240873 1 Sb dzz 28 -0.508000 1 Sb dxx - 31 -0.508000 1 Sb dyy 33 -0.508000 1 Sb dzz - 4 -0.440379 1 Sb s 3 -0.345955 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.714771D-01 - MO Center= -3.3D-14, -3.0D-13, -1.8D-14, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.312337 1 Sb py 17 1.236757 1 Sb py - 14 -0.425766 1 Sb py 11 0.184766 1 Sb py - 19 0.182303 1 Sb px 16 0.171804 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.714771D-01 - MO Center= 1.9D-13, -2.6D-14, -1.3D-15, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.315321 1 Sb px 16 1.239570 1 Sb px - 13 -0.426734 1 Sb px 10 0.185186 1 Sb px - 20 -0.179168 1 Sb py 17 -0.168849 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.714771D-01 - MO Center= 2.0D-17, -4.1D-14, 4.7D-13, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.324038 1 Sb pz 18 1.247784 1 Sb pz - 15 -0.429562 1 Sb pz 12 0.186413 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.935985D-01 - MO Center= 6.9D-15, -2.0D-14, 1.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.706811 1 Sb dyz 36 -0.560157 1 Sb dxz - 32 -0.538449 1 Sb dyz 35 0.189292 1 Sb dxy - 26 0.180679 1 Sb dyz 30 0.176713 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 2.935985D-01 - MO Center= 1.5D-14, -3.5D-15, 4.9D-18, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.246386 1 Sb dxy 36 -1.194989 1 Sb dxz - 38 -0.530411 1 Sb dyz 29 -0.393199 1 Sb dxy - 30 0.376984 1 Sb dxz 32 0.167329 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.935985D-01 - MO Center= -4.2D-15, -2.2D-14, -2.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.293639 1 Sb dxy 36 1.233304 1 Sb dxz - 29 -0.408105 1 Sb dxy 30 -0.389072 1 Sb dxz - 38 0.261285 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.935985D-01 - MO Center= 2.6D-15, -3.2D-14, -3.6D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.007791 1 Sb dyy 34 -0.736214 1 Sb dxx - 31 -0.317929 1 Sb dyy 39 -0.271577 1 Sb dzz - 28 0.232254 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.935985D-01 - MO Center= 4.7D-15, -2.2D-15, -4.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.006900 1 Sb dzz 34 -0.738642 1 Sb dxx - 33 -0.317648 1 Sb dzz 37 -0.268258 1 Sb dyy - 28 0.233020 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.808774D-01 - MO Center= 1.2D-15, -6.6D-16, 6.5D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.780629 1 Sb s 34 -2.601082 1 Sb dxx - 37 -2.601082 1 Sb dyy 39 -2.601082 1 Sb dzz - 28 -1.016743 1 Sb dxx 31 -1.016743 1 Sb dyy - 33 -1.016743 1 Sb dzz 5 0.726331 1 Sb s - 4 -0.468622 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 9 8 11 - overlap 1.000 1.000 0.791 0.889 0.699 1.000 0.730 0.694 0.791 0.969 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 13 10 14 15 16 17 18 19 21 - overlap 0.719 0.621 0.906 0.895 1.000 0.834 0.819 0.979 0.835 0.996 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 25 26 27 28 29 30 - overlap 0.831 0.959 0.958 1.000 0.934 0.989 0.934 1.000 0.964 0.945 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 33 32 34 35 36 37 38 39 - overlap 0.917 0.751 0.935 0.729 0.723 0.723 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7507 (Exact = 3.7500) - - - Task times cpu: 22.6s wall: 22.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 B1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1390.9 - Time prior to 1st pass: 1390.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.9706465245 -6.32D+03 1.69D-02 4.19D-01 1394.3 - 7.61D-03 4.12D-01 - d= 0,ls=0.0,diis 2 -6315.9881849473 -1.75D-02 4.07D-03 2.61D-03 1397.8 - 3.41D-03 1.91D-03 - d= 0,ls=0.0,diis 3 -6315.9894161610 -1.23D-03 1.28D-03 4.69D-04 1401.2 - 8.56D-04 4.23D-04 - d= 0,ls=0.0,diis 4 -6315.9896320077 -2.16D-04 6.88D-05 2.43D-07 1404.7 - 9.53D-05 3.38D-07 - d= 0,ls=0.0,diis 5 -6315.9896325319 -5.24D-07 7.05D-06 6.55D-09 1408.1 - 2.67D-05 2.02D-08 - d= 0,ls=0.0,diis 6 -6315.9896325507 -1.88D-08 4.22D-07 2.16D-11 1411.6 - 6.43D-07 5.47D-12 - - - Total DFT energy = -6315.989632550739 - One electron energy = -8692.915243889791 - Coulomb energy = 2543.838759040335 - Exchange-Corr. energy = -166.913147701284 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000065090 - - Total iterative time = 20.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.972038D+01 - MO Center= 1.5D-17, -1.4D-16, 1.4D-18, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.957074 1 Sb dzz 25 -0.705413 1 Sb dyy - 22 -0.251661 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.354023D+00 - MO Center= -1.2D-16, 4.5D-17, -8.7D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.199991 1 Sb s 3 0.698246 1 Sb s - 2 -0.263828 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.891156D+00 - MO Center= -4.8D-16, 4.6D-16, 6.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.962762 1 Sb pz 13 -0.648355 1 Sb px - 12 -0.569700 1 Sb pz 10 0.383655 1 Sb px - 9 -0.166769 1 Sb pz 14 -0.156720 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.891156D+00 - MO Center= 5.3D-16, 7.6D-17, 1.7D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.974689 1 Sb px 15 0.646797 1 Sb pz - 10 -0.576758 1 Sb px 12 -0.382733 1 Sb pz - 7 -0.168835 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.891156D+00 - MO Center= 2.0D-17, -4.4D-16, -6.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.159226 1 Sb py 11 -0.685955 1 Sb py - 8 -0.200801 1 Sb py 15 0.163032 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.422808D+00 - MO Center= 7.7D-17, -1.6D-16, 3.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.547542 1 Sb dyz 29 -0.706365 1 Sb dxy - 30 -0.697192 1 Sb dxz 26 -0.569539 1 Sb dyz - 23 0.259962 1 Sb dxy 24 0.256587 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.422808D+00 - MO Center= 2.7D-16, -1.8D-17, 1.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.698338 1 Sb dxy 32 0.642744 1 Sb dyz - 23 -0.625037 1 Sb dxy 30 -0.291842 1 Sb dxz - 26 -0.236548 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.422808D+00 - MO Center= 2.0D-17, 7.3D-18, -5.3D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.676832 1 Sb dxz 32 0.755963 1 Sb dyz - 24 -0.617122 1 Sb dxz 26 -0.278216 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.422808D+00 - MO Center= 2.5D-18, 6.6D-16, -9.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.009081 1 Sb dyy 33 -0.789338 1 Sb dzz - 25 -0.371370 1 Sb dyy 27 0.290499 1 Sb dzz - 28 -0.219743 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.422808D+00 - MO Center= -1.3D-16, 1.5D-16, 1.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.038941 1 Sb dxx 33 -0.709929 1 Sb dzz - 22 -0.382360 1 Sb dxx 31 -0.329012 1 Sb dyy - 27 0.261274 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-5.238381D-01 - MO Center= 1.4D-15, 5.2D-15, -1.4D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.680173 1 Sb s 4 0.494058 1 Sb s - 6 0.411122 1 Sb s 3 0.236534 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.368503D-01 - MO Center= -1.9D-14, -1.4D-15, 2.1D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.900943 1 Sb px 13 -0.447700 1 Sb px - 19 -0.237401 1 Sb px 10 0.201826 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-2.368503D-01 - MO Center= -5.4D-15, 5.3D-15, 1.5D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.795362 1 Sb pz 17 0.423220 1 Sb py - 15 -0.395235 1 Sb pz 14 -0.210308 1 Sb py - 21 -0.209580 1 Sb pz 12 0.178174 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-2.368503D-01 - MO Center= 2.9D-15, -4.7D-15, -9.5D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.795490 1 Sb py 18 -0.423390 1 Sb pz - 14 -0.395298 1 Sb py 15 0.210392 1 Sb pz - 20 -0.209614 1 Sb py 11 0.178203 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.083977D-01 - MO Center= 1.1D-13, 1.2D-13, -2.7D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.950706 1 Sb s 5 -1.911789 1 Sb s - 34 -1.210977 1 Sb dxx 37 -1.210977 1 Sb dyy - 39 -1.210977 1 Sb dzz 28 -0.477032 1 Sb dxx - 31 -0.477032 1 Sb dyy 33 -0.477032 1 Sb dzz - 4 -0.398540 1 Sb s 3 -0.343701 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.435705D-01 - MO Center= -1.5D-13, 2.5D-14, 3.8D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.276691 1 Sb px 16 1.123642 1 Sb px - 13 -0.377206 1 Sb px 21 -0.323309 1 Sb pz - 20 -0.295880 1 Sb py 18 -0.284551 1 Sb pz - 17 -0.260410 1 Sb py 10 0.163029 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.435705D-01 - MO Center= 8.3D-14, 7.6D-14, 2.2D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.228386 1 Sb pz 18 1.081128 1 Sb pz - 19 0.401415 1 Sb px 20 0.389803 1 Sb py - 15 -0.362934 1 Sb pz 16 0.353294 1 Sb px - 17 0.343073 1 Sb py 12 0.156861 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.435705D-01 - MO Center= -2.4D-14, -2.0D-13, 7.3D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.257983 1 Sb py 17 1.107177 1 Sb py - 21 -0.456674 1 Sb pz 18 -0.401929 1 Sb pz - 14 -0.371679 1 Sb py 19 0.175896 1 Sb px - 11 0.160640 1 Sb py 16 0.154810 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.333437D-01 - MO Center= -3.7D-14, -6.4D-15, -3.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.624538 1 Sb dxz 38 0.633123 1 Sb dyz - 30 -0.524666 1 Sb dxz 35 -0.471115 1 Sb dxy - 32 -0.204476 1 Sb dyz 24 0.176259 1 Sb dxz - 29 0.152153 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.333437D-01 - MO Center= -7.2D-15, -6.4D-15, -2.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.741783 1 Sb dxy 29 -0.562532 1 Sb dxy - 36 0.468385 1 Sb dxz 23 0.188980 1 Sb dxy - 30 -0.151271 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.333437D-01 - MO Center= 3.9D-15, -1.1D-14, 1.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.688871 1 Sb dyz 36 -0.635182 1 Sb dxz - 32 -0.545443 1 Sb dyz 30 0.205141 1 Sb dxz - 26 0.183239 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.333437D-01 - MO Center= 1.8D-14, 6.0D-15, -3.9D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.042477 1 Sb dzz 34 -0.541554 1 Sb dxx - 37 -0.500924 1 Sb dyy 33 -0.336682 1 Sb dzz - 28 0.174902 1 Sb dxx 31 0.161780 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 2.333437D-01 - MO Center= 2.3D-14, -4.1D-15, 4.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 -0.914567 1 Sb dyy 34 0.891086 1 Sb dxx - 31 0.295372 1 Sb dyy 28 -0.287788 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.508236D-01 - MO Center= -2.5D-16, -4.5D-16, 9.3D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.842541 1 Sb s 34 -2.619527 1 Sb dxx - 37 -2.619527 1 Sb dyy 39 -2.619527 1 Sb dzz - 28 -1.043866 1 Sb dxx 31 -1.043866 1 Sb dyy - 33 -1.043866 1 Sb dzz 5 0.739713 1 Sb s - 4 -0.505014 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.971777D+01 - MO Center= -9.3D-17, 9.8D-18, 2.1D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.889025 1 Sb dxx 27 -0.827104 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.346526D+00 - MO Center= 2.5D-16, 8.8D-17, -9.4D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.192574 1 Sb s 3 0.697479 1 Sb s - 2 -0.263706 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.882772D+00 - MO Center= 3.5D-16, 2.5D-16, 1.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.093658 1 Sb pz 12 -0.647121 1 Sb pz - 13 0.397211 1 Sb px 10 -0.235031 1 Sb px - 9 -0.189433 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.882772D+00 - MO Center= -7.3D-16, -5.2D-17, -2.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.095757 1 Sb px 10 -0.648363 1 Sb px - 15 -0.407460 1 Sb pz 12 0.241095 1 Sb pz - 7 -0.189796 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.882772D+00 - MO Center= 1.1D-16, 7.0D-17, -2.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.161070 1 Sb py 11 -0.687009 1 Sb py - 8 -0.201109 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.412501D+00 - MO Center= -1.6D-16, -3.6D-16, 4.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.828757 1 Sb dxy 23 -0.672816 1 Sb dxy - 30 -0.234282 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.412501D+00 - MO Center= 4.0D-17, 3.1D-17, 2.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.828071 1 Sb dxz 24 -0.672564 1 Sb dxz - 29 0.232948 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.412501D+00 - MO Center= 4.2D-18, -3.5D-16, 3.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.842362 1 Sb dyz 26 -0.677821 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.412501D+00 - MO Center= -3.2D-18, -4.1D-16, 4.2D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.972800 1 Sb dyy 33 -0.860935 1 Sb dzz - 25 -0.357902 1 Sb dyy 27 0.316746 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.412501D+00 - MO Center= 1.3D-16, -3.6D-17, -9.0D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.058777 1 Sb dxx 33 -0.626369 1 Sb dzz - 31 -0.432408 1 Sb dyy 22 -0.389533 1 Sb dxx - 27 0.230447 1 Sb dzz 25 0.159087 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-4.289143D-01 - MO Center= 5.6D-15, -2.1D-15, -1.8D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.645699 1 Sb s 4 0.555065 1 Sb s - 6 0.473530 1 Sb s 3 0.240081 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-9.943474D-02 - MO Center= -8.0D-15, 2.5D-15, -1.2D-14, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.777974 1 Sb px 13 -0.404993 1 Sb px - 19 -0.369600 1 Sb px 10 0.183221 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-9.943474D-02 - MO Center= 9.2D-15, -7.2D-15, 1.5D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.775268 1 Sb pz 15 -0.403584 1 Sb pz - 21 -0.368314 1 Sb pz 12 0.182584 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-9.943474D-02 - MO Center= -1.3D-15, 1.4D-14, 1.3D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.774399 1 Sb py 14 -0.403131 1 Sb py - 20 -0.367901 1 Sb py 11 0.182379 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.379511D-01 - MO Center= 3.1D-15, 3.7D-14, -1.3D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.025074 1 Sb s 5 -1.893517 1 Sb s - 34 -1.246918 1 Sb dxx 37 -1.246918 1 Sb dyy - 39 -1.246918 1 Sb dzz 28 -0.504599 1 Sb dxx - 31 -0.504599 1 Sb dyy 33 -0.504599 1 Sb dzz - 4 -0.434242 1 Sb s 3 -0.346887 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.798787D-01 - MO Center= -9.4D-16, -1.0D-17, -1.1D-14, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.316191 1 Sb px 16 1.268148 1 Sb px - 13 -0.439860 1 Sb px 10 0.190893 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.798787D-01 - MO Center= -1.9D-14, 5.3D-14, 1.2D-13, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.232766 1 Sb pz 18 1.187769 1 Sb pz - 20 0.461886 1 Sb py 17 0.445027 1 Sb py - 15 -0.411980 1 Sb pz 12 0.178794 1 Sb pz - 14 -0.154358 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.798787D-01 - MO Center= -4.9D-15, -8.3D-14, 2.7D-14, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.236143 1 Sb py 17 1.191023 1 Sb py - 21 -0.461195 1 Sb pz 18 -0.444361 1 Sb pz - 14 -0.413108 1 Sb py 11 0.179283 1 Sb py - 15 0.154127 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.010688D-01 - MO Center= 6.3D-15, 1.0D-14, 7.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.420506 1 Sb dxy 36 1.112224 1 Sb dxz - 29 -0.446508 1 Sb dxy 30 -0.349605 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 3.010688D-01 - MO Center= 3.2D-15, -1.1D-14, 1.4D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.422593 1 Sb dxz 35 -1.113041 1 Sb dxy - 30 -0.447164 1 Sb dxz 29 0.349862 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 3.010688D-01 - MO Center= -2.7D-16, -8.9D-15, -3.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.804065 1 Sb dyz 32 -0.567072 1 Sb dyz - 26 0.189971 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.010688D-01 - MO Center= 3.2D-15, 1.4D-15, -7.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.992062 1 Sb dzz 34 -0.774512 1 Sb dxx - 33 -0.311835 1 Sb dzz 28 0.243452 1 Sb dxx - 37 -0.217550 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 3.010688D-01 - MO Center= 4.2D-15, -4.6D-15, 7.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.019948 1 Sb dyy 34 -0.698355 1 Sb dxx - 31 -0.320600 1 Sb dyy 39 -0.321593 1 Sb dzz - 28 0.219514 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.907773D-01 - MO Center= 1.0D-15, 4.7D-16, 9.9D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.776219 1 Sb s 34 -2.603043 1 Sb dxx - 37 -2.603043 1 Sb dyy 39 -2.603043 1 Sb dzz - 28 -1.031627 1 Sb dxx 31 -1.031627 1 Sb dyy - 33 -1.031627 1 Sb dzz 5 0.749274 1 Sb s - 4 -0.494017 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 8 9 10 - overlap 1.000 1.000 0.776 0.640 0.828 1.000 0.947 0.840 0.890 0.767 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 17 16 18 21 19 - overlap 0.725 0.944 0.753 0.750 1.000 0.812 0.792 0.972 0.863 0.942 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 25 26 27 28 29 30 - overlap 0.919 0.994 0.995 1.000 0.994 0.829 0.828 1.000 0.920 0.926 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 33 32 34 35 36 37 38 39 - overlap 0.989 0.872 0.915 0.927 0.958 0.958 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 22.6s wall: 22.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.53000000 Hartree-Fock Exchange - 0.27000000 Moller-Plesset 2nd Order Correlation - 1.00000000 B2PLYP (S Grimme, J.Chem.Phys. 124, 034108 (2006) doi:10.1063/1.2148954) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1413.4 - Time prior to 1st pass: 1413.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6314.5476673916 -6.31D+03 1.28D-02 1.90D-01 1416.7 - 4.69D-03 1.82D-01 - d= 0,ls=0.0,diis 2 -6314.5618376831 -1.42D-02 1.84D-03 1.29D-03 1420.1 - 2.33D-03 7.95D-04 - d= 0,ls=0.0,diis 3 -6314.5623958136 -5.58D-04 6.43D-04 8.63D-05 1423.4 - 4.19D-04 8.68D-05 - d= 0,ls=0.0,diis 4 -6314.5624392039 -4.34D-05 1.25D-04 1.20D-06 1426.8 - 2.19D-04 1.51D-06 - d= 0,ls=0.0,diis 5 -6314.5624414646 -2.26D-06 1.58D-05 1.02D-08 1430.1 - 3.78D-05 4.14D-08 - d= 0,ls=0.0,diis 6 -6314.5624415087 -4.41D-08 9.29D-07 1.37D-10 1433.5 - 1.20D-06 4.84D-11 - - - Total DFT energy = -6314.562441508744 - One electron energy = -8692.328853348286 - Coulomb energy = 2543.243808800424 - Exchange-Corr. energy = -165.477396960881 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000070452 - - Total iterative time = 20.1s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.010418D+01 - MO Center= -1.4D-16, -2.0D-17, -1.2D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 -0.889242 1 Sb dzz 22 0.818600 1 Sb dxx - 24 0.168510 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-5.614542D+00 - MO Center= -2.1D-17, 2.0D-16, 4.1D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.193183 1 Sb s 3 0.698729 1 Sb s - 2 -0.262626 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.095645D+00 - MO Center= 7.8D-17, -4.7D-16, -1.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.024705 1 Sb py 11 -0.605893 1 Sb py - 15 0.563386 1 Sb pz 12 -0.333122 1 Sb pz - 8 -0.177326 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.095645D+00 - MO Center= -1.0D-16, 4.5D-16, -3.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.024779 1 Sb pz 12 -0.605937 1 Sb pz - 14 -0.565064 1 Sb py 11 0.334114 1 Sb py - 9 -0.177338 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.095645D+00 - MO Center= -9.8D-16, 2.6D-16, 4.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.168967 1 Sb px 10 -0.691193 1 Sb px - 7 -0.202290 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.520197D+00 - MO Center= 9.9D-17, -6.9D-16, 1.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.788108 1 Sb dyz 26 -0.657210 1 Sb dyz - 30 -0.247354 1 Sb dxz 31 0.170384 1 Sb dyy - - Vector 20 Occ=1.000000D+00 E=-1.520197D+00 - MO Center= 2.2D-16, -3.1D-16, -3.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.042463 1 Sb dyy 33 -0.599993 1 Sb dzz - 28 -0.442470 1 Sb dxx 25 -0.383152 1 Sb dyy - 32 -0.302758 1 Sb dyz 27 0.220524 1 Sb dzz - 22 0.162627 1 Sb dxx - - Vector 21 Occ=1.000000D+00 E=-1.520197D+00 - MO Center= -1.0D-16, 1.4D-16, -3.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.621483 1 Sb dxz 29 -0.850491 1 Sb dxy - 24 -0.595968 1 Sb dxz 23 0.312594 1 Sb dxy - 32 0.159383 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.520197D+00 - MO Center= 4.7D-17, -3.3D-17, -3.8D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.623267 1 Sb dxy 30 0.827855 1 Sb dxz - 23 -0.596624 1 Sb dxy 24 -0.304274 1 Sb dxz - 32 0.239424 1 Sb dyz - - Vector 23 Occ=1.000000D+00 E=-1.520197D+00 - MO Center= 1.0D-15, 4.4D-17, 4.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.964118 1 Sb dxx 33 -0.863078 1 Sb dzz - 22 -0.354357 1 Sb dxx 27 0.317220 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-5.863361D-01 - MO Center= -1.1D-15, 1.5D-15, 5.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.665848 1 Sb s 4 0.470026 1 Sb s - 6 0.444900 1 Sb s 3 0.231080 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.706876D-01 - MO Center= 1.7D-15, 2.7D-18, -7.5D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.882272 1 Sb py 14 -0.440933 1 Sb py - 20 -0.244186 1 Sb py 11 0.198711 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-2.706876D-01 - MO Center= -1.6D-14, 2.0D-15, -1.5D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.769131 1 Sb px 18 0.432252 1 Sb pz - 13 -0.384389 1 Sb px 15 -0.216027 1 Sb pz - 19 -0.212872 1 Sb px 10 0.173229 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-2.706876D-01 - MO Center= 7.5D-15, -2.2D-15, -5.2D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.778142 1 Sb pz 16 -0.437449 1 Sb px - 15 -0.388892 1 Sb pz 13 0.218624 1 Sb px - 21 -0.215366 1 Sb pz 12 0.175258 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.352972D-01 - MO Center= -4.3D-13, -5.6D-14, -2.6D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.066898 1 Sb s 5 -1.905260 1 Sb s - 34 -1.265394 1 Sb dxx 37 -1.265394 1 Sb dyy - 39 -1.265394 1 Sb dzz 28 -0.496267 1 Sb dxx - 31 -0.496267 1 Sb dyy 33 -0.496267 1 Sb dzz - 4 -0.410096 1 Sb s 3 -0.345461 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.718084D-01 - MO Center= -2.4D-14, 5.9D-14, 3.4D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.274347 1 Sb py 17 1.129058 1 Sb py - 21 0.439771 1 Sb pz 18 0.389632 1 Sb pz - 14 -0.380516 1 Sb py 11 0.164366 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.718084D-01 - MO Center= 6.5D-14, 1.1D-14, -7.0D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.249268 1 Sb pz 18 1.106838 1 Sb pz - 20 -0.430796 1 Sb py 17 -0.381680 1 Sb py - 15 -0.373028 1 Sb pz 19 -0.266654 1 Sb px - 16 -0.236253 1 Sb px 12 0.161132 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.718084D-01 - MO Center= 3.9D-13, -2.9D-14, 1.2D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.321459 1 Sb px 16 1.170798 1 Sb px - 13 -0.394584 1 Sb px 21 0.251577 1 Sb pz - 18 0.222895 1 Sb pz 10 0.170443 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.789844D-01 - MO Center= 1.1D-16, 4.7D-16, 3.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.729434 1 Sb dyz 32 -0.559792 1 Sb dyz - 36 0.520406 1 Sb dxz 26 0.187836 1 Sb dyz - 30 -0.168448 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 2.789844D-01 - MO Center= 9.0D-16, 3.2D-16, 2.0D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.802228 1 Sb dxy 29 -0.583355 1 Sb dxy - 23 0.195742 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.789844D-01 - MO Center= -2.8D-14, 9.3D-15, -2.9D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.726075 1 Sb dxz 30 -0.558705 1 Sb dxz - 38 -0.518389 1 Sb dyz 24 0.187471 1 Sb dxz - 32 0.167795 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.789844D-01 - MO Center= 1.6D-15, -7.0D-15, -9.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.970708 1 Sb dzz 37 -0.815165 1 Sb dyy - 33 -0.314204 1 Sb dzz 31 0.263857 1 Sb dyy - 34 -0.155543 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.789844D-01 - MO Center= 2.9D-14, 1.0D-14, -4.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.031061 1 Sb dxx 37 -0.650258 1 Sb dyy - 39 -0.380803 1 Sb dzz 28 -0.333739 1 Sb dxx - 31 0.210479 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 8.138307D-01 - MO Center= 2.9D-15, 2.8D-16, 9.8D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.766889 1 Sb s 34 -2.610255 1 Sb dxx - 37 -2.610255 1 Sb dyy 39 -2.610255 1 Sb dzz - 28 -1.080523 1 Sb dxx 31 -1.080523 1 Sb dyy - 33 -1.080523 1 Sb dzz 5 0.822550 1 Sb s - 4 -0.576016 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.010125D+01 - MO Center= 1.3D-16, -1.2D-16, 9.0D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.906193 1 Sb dyy 22 -0.703906 1 Sb dxx - 23 0.428814 1 Sb dxy 24 -0.211456 1 Sb dxz - 27 -0.202287 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.603937D+00 - MO Center= 7.9D-17, 3.1D-16, 6.7D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.183243 1 Sb s 3 0.697811 1 Sb s - 2 -0.262455 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.083394D+00 - MO Center= -6.4D-16, -9.7D-17, 8.7D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.090859 1 Sb px 10 -0.645006 1 Sb px - 15 -0.329009 1 Sb pz 14 0.269975 1 Sb py - 12 0.194538 1 Sb pz 7 -0.188778 1 Sb px - 11 -0.159631 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.083394D+00 - MO Center= -4.2D-17, -2.9D-16, -1.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.096090 1 Sb pz 12 -0.648100 1 Sb pz - 13 0.373558 1 Sb px 10 -0.220879 1 Sb px - 9 -0.189684 1 Sb pz 14 -0.173628 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.083394D+00 - MO Center= -3.7D-16, -1.6D-15, -2.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.126087 1 Sb py 11 -0.665836 1 Sb py - 15 0.247882 1 Sb pz 13 -0.203931 1 Sb px - 8 -0.194875 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.508350D+00 - MO Center= -1.1D-17, 1.8D-16, -1.3D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.127766 1 Sb dyz 31 0.818198 1 Sb dyy - 33 -0.544467 1 Sb dzz 26 -0.414345 1 Sb dyz - 25 -0.300608 1 Sb dyy 28 -0.273731 1 Sb dxx - 30 0.226328 1 Sb dxz 27 0.200039 1 Sb dzz - - Vector 20 Occ=1.000000D+00 E=-1.508350D+00 - MO Center= -2.5D-17, 2.1D-16, -1.6D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.422611 1 Sb dyz 31 -0.650437 1 Sb dyy - 26 -0.522671 1 Sb dyz 33 0.435512 1 Sb dzz - 25 0.238972 1 Sb dyy 30 0.222364 1 Sb dxz - 28 0.214925 1 Sb dxx 27 -0.160008 1 Sb dzz - - Vector 21 Occ=1.000000D+00 E=-1.508350D+00 - MO Center= 8.9D-17, -2.1D-17, -1.3D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.815942 1 Sb dxz 24 -0.667182 1 Sb dxz - 32 -0.318661 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.508350D+00 - MO Center= -2.7D-16, -1.4D-16, 5.2D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.817764 1 Sb dxy 23 -0.667852 1 Sb dxy - - Vector 23 Occ=1.000000D+00 E=-1.508350D+00 - MO Center= 1.1D-15, 3.0D-16, 2.7D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.996346 1 Sb dxx 33 -0.791298 1 Sb dzz - 22 -0.366061 1 Sb dxx 27 0.290725 1 Sb dzz - 29 -0.286999 1 Sb dxy 31 -0.205049 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-4.499398D-01 - MO Center= -2.7D-15, 2.1D-15, 6.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.636715 1 Sb s 4 0.522884 1 Sb s - 6 0.523778 1 Sb s 3 0.233831 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-6.124235D-02 - MO Center= -2.4D-15, -8.3D-16, 4.7D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.625577 1 Sb py 20 -0.439499 1 Sb py - 14 -0.342798 1 Sb py 16 -0.226260 1 Sb px - 19 0.158959 1 Sb px 11 0.155582 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-6.124235D-02 - MO Center= 5.0D-16, 4.1D-15, 6.1D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.633875 1 Sb px 19 -0.445329 1 Sb px - 13 -0.347345 1 Sb px 17 0.212039 1 Sb py - 10 0.157646 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-6.124235D-02 - MO Center= -2.8D-15, -4.9D-15, 6.8D-16, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.658537 1 Sb pz 21 -0.462655 1 Sb pz - 15 -0.360859 1 Sb pz 12 0.163779 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.543104D-01 - MO Center= 3.5D-15, -5.4D-14, 1.9D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.198809 1 Sb s 5 -1.880991 1 Sb s - 34 -1.327513 1 Sb dxx 37 -1.327513 1 Sb dyy - 39 -1.327513 1 Sb dzz 28 -0.530866 1 Sb dxx - 31 -0.530866 1 Sb dyy 33 -0.530866 1 Sb dzz - 4 -0.444150 1 Sb s 3 -0.347678 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.047651D-01 - MO Center= -3.4D-15, 4.0D-15, -1.5D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.279760 1 Sb py 20 1.237695 1 Sb py - 14 -0.455099 1 Sb py 18 0.317449 1 Sb pz - 21 0.307014 1 Sb pz 11 0.197939 1 Sb py - 16 -0.171060 1 Sb px 19 -0.165437 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.047651D-01 - MO Center= 6.1D-14, 1.7D-14, -1.7D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.240691 1 Sb px 19 1.199910 1 Sb px - 13 -0.441206 1 Sb px 18 -0.398118 1 Sb pz - 21 -0.385032 1 Sb pz 17 0.264592 1 Sb py - 20 0.255895 1 Sb py 10 0.191896 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.047651D-01 - MO Center= -6.3D-14, 3.2D-14, -1.7D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.228230 1 Sb pz 21 1.187859 1 Sb pz - 16 0.446369 1 Sb px 15 -0.436775 1 Sb pz - 19 0.431697 1 Sb px 17 -0.245002 1 Sb py - 20 -0.236949 1 Sb py 12 0.189969 1 Sb pz - 13 -0.158735 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.531335D-01 - MO Center= 1.9D-15, -8.4D-16, -3.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.272633 1 Sb dyz 35 1.173201 1 Sb dxy - 36 0.516737 1 Sb dxz 32 -0.397769 1 Sb dyz - 29 -0.366691 1 Sb dxy 30 -0.161509 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 3.531335D-01 - MO Center= 3.2D-15, -9.0D-16, -5.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 -1.280667 1 Sb dyz 35 1.196175 1 Sb dxy - 36 0.438260 1 Sb dxz 32 0.400280 1 Sb dyz - 29 -0.373872 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 3.531335D-01 - MO Center= 2.6D-15, 1.4D-15, -3.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.674492 1 Sb dxz 35 -0.675114 1 Sb dxy - 30 -0.523372 1 Sb dxz 29 0.211011 1 Sb dxy - 24 0.174974 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 3.531335D-01 - MO Center= 1.2D-15, -2.2D-16, -2.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.028447 1 Sb dxx 39 -0.664142 1 Sb dzz - 37 -0.364306 1 Sb dyy 28 -0.321447 1 Sb dxx - 33 0.207581 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 3.531335D-01 - MO Center= 1.7D-16, -1.2D-16, -1.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.977217 1 Sb dyy 39 -0.804106 1 Sb dzz - 31 -0.305435 1 Sb dyy 33 0.251328 1 Sb dzz - 34 -0.173110 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 8.418956D-01 - MO Center= -5.0D-16, 1.1D-15, -1.2D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.649525 1 Sb s 34 -2.583710 1 Sb dxx - 37 -2.583710 1 Sb dyy 39 -2.583710 1 Sb dzz - 28 -1.075774 1 Sb dxx 31 -1.075774 1 Sb dyy - 33 -1.075774 1 Sb dzz 5 0.862450 1 Sb s - 4 -0.584629 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 8 7 9 12 - overlap 1.000 1.000 0.919 0.961 0.891 1.000 0.704 0.703 0.917 0.946 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 10 14 13 15 18 17 16 19 20 - overlap 0.798 0.833 0.930 0.940 1.000 0.952 0.883 0.924 0.710 0.734 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 31 - overlap 0.837 0.849 0.981 1.000 0.934 0.911 0.874 1.000 0.973 0.836 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 32 32 34 36 35 37 38 39 - overlap 0.833 0.752 0.650 0.871 0.950 0.950 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7508 (Exact = 3.7500) - - - Task times cpu: 21.9s wall: 21.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3LYP (PJ Stephens, FJ Devlin, CF Chabalowski, MJ Frisch, J.Phys.Chem. 98, 11623 (1994) doi:10.1021/j100096a001) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1435.4 - Time prior to 1st pass: 1435.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.2539596557 -6.32D+03 1.70D-02 6.25D-01 1438.8 - 7.19D-03 6.19D-01 - d= 0,ls=0.0,diis 2 -6315.2711242232 -1.72D-02 5.00D-03 2.73D-03 1442.2 - 3.98D-03 1.83D-03 - d= 0,ls=0.0,diis 3 -6315.2725124323 -1.39D-03 1.59D-03 6.97D-04 1445.6 - 1.10D-03 5.87D-04 - d= 0,ls=0.0,diis 4 -6315.2728679144 -3.55D-04 7.18D-05 5.01D-07 1448.9 - 2.14D-05 2.57D-07 - d= 0,ls=0.0,diis 5 -6315.2728683363 -4.22D-07 2.36D-06 3.12D-09 1452.3 - 1.02D-05 4.66D-09 - d= 0,ls=0.0,diis 6 -6315.2728683401 -3.82D-09 2.84D-07 6.12D-12 1455.7 - 1.75D-07 1.14D-12 - - - Total DFT energy = -6315.272868340139 - One electron energy = -8692.370698107177 - Coulomb energy = 2543.270531529618 - Exchange-Corr. energy = -166.172701762580 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000069969 - - Total iterative time = 20.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.959386D+01 - MO Center= 4.3D-17, 3.8D-16, -1.9D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.925554 1 Sb dyy 27 -0.750612 1 Sb dzz - 24 0.185222 1 Sb dxz 22 -0.174942 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.281898D+00 - MO Center= -4.4D-16, 9.6D-16, -5.3D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.197987 1 Sb s 3 0.697316 1 Sb s - 2 -0.264599 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.832102D+00 - MO Center= -2.5D-16, 2.1D-16, 8.6D-20, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.125012 1 Sb pz 12 -0.666640 1 Sb pz - 14 -0.238966 1 Sb py 13 0.217975 1 Sb px - 9 -0.195289 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.832102D+00 - MO Center= 1.2D-16, 4.2D-16, -1.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.150078 1 Sb px 10 -0.681493 1 Sb px - 15 -0.215092 1 Sb pz 7 -0.199640 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.832102D+00 - MO Center= -1.7D-16, -6.6D-16, -2.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.145355 1 Sb py 11 -0.678694 1 Sb py - 15 0.241564 1 Sb pz 8 -0.198821 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.390167D+00 - MO Center= 1.5D-16, -3.6D-16, 1.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.292436 1 Sb dyz 29 1.140069 1 Sb dxy - 30 -0.639366 1 Sb dxz 26 -0.476486 1 Sb dyz - 23 -0.420312 1 Sb dxy 24 0.235717 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.390167D+00 - MO Center= 4.1D-16, -1.0D-16, -5.0D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.263065 1 Sb dxy 30 1.237157 1 Sb dxz - 32 -0.502060 1 Sb dyz 23 -0.465658 1 Sb dxy - 24 -0.456106 1 Sb dxz 26 0.185096 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.390167D+00 - MO Center= -2.1D-16, -2.2D-16, 3.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.206356 1 Sb dyz 30 1.199832 1 Sb dxz - 29 -0.694707 1 Sb dxy 26 -0.444751 1 Sb dyz - 24 -0.442345 1 Sb dxz 23 0.256120 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.390167D+00 - MO Center= 2.0D-16, -5.9D-16, -6.6D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.940435 1 Sb dxx 31 -0.895641 1 Sb dyy - 22 -0.346713 1 Sb dxx 25 0.330199 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.390167D+00 - MO Center= 2.9D-17, -3.4D-16, 2.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.060223 1 Sb dzz 31 -0.568605 1 Sb dyy - 28 -0.491618 1 Sb dxx 27 -0.390876 1 Sb dzz - 25 0.209629 1 Sb dyy 22 0.181246 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-5.098735D-01 - MO Center= -5.6D-15, 3.5D-15, -1.9D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.677292 1 Sb s 4 0.509347 1 Sb s - 6 0.419850 1 Sb s 3 0.238551 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.283327D-01 - MO Center= -5.9D-15, 7.6D-16, -2.0D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.889430 1 Sb pz 15 -0.444234 1 Sb pz - 21 -0.245107 1 Sb pz 12 0.200669 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-2.283327D-01 - MO Center= 5.2D-16, -2.4D-15, -1.1D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.701930 1 Sb py 16 -0.546250 1 Sb px - 14 -0.350586 1 Sb py 13 0.272830 1 Sb px - 20 -0.193436 1 Sb py 11 0.158366 1 Sb py - 19 0.150534 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-2.283327D-01 - MO Center= 4.1D-15, 5.1D-15, -1.3D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.704905 1 Sb px 17 0.548923 1 Sb py - 13 -0.352072 1 Sb px 14 -0.274165 1 Sb py - 19 -0.194256 1 Sb px 10 0.159037 1 Sb px - 20 -0.151271 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 9.468327D-02 - MO Center= -1.0D-13, -1.1D-13, 1.0D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.937994 1 Sb s 5 -1.908946 1 Sb s - 34 -1.205530 1 Sb dxx 37 -1.205530 1 Sb dyy - 39 -1.205530 1 Sb dzz 28 -0.479138 1 Sb dxx - 31 -0.479138 1 Sb dyy 33 -0.479138 1 Sb dzz - 4 -0.405796 1 Sb s 3 -0.344327 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.314837D-01 - MO Center= -1.7D-15, -2.8D-15, -1.0D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.348248 1 Sb pz 18 1.193825 1 Sb pz - 15 -0.402419 1 Sb pz 12 0.174274 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.314837D-01 - MO Center= 1.1D-13, -4.0D-15, 1.8D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.344767 1 Sb px 16 1.190742 1 Sb px - 13 -0.401380 1 Sb px 10 0.173824 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.314837D-01 - MO Center= 3.0D-15, 9.5D-14, -6.1D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.344765 1 Sb py 17 1.190740 1 Sb py - 14 -0.401379 1 Sb py 11 0.173824 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 2.241357D-01 - MO Center= -2.7D-15, 1.3D-14, -4.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.317170 1 Sb dxz 38 0.885106 1 Sb dyz - 35 -0.862244 1 Sb dxy 30 -0.428032 1 Sb dxz - 32 -0.287627 1 Sb dyz 29 0.280197 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.241357D-01 - MO Center= 6.2D-16, 3.6D-15, -6.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.441874 1 Sb dyz 35 1.050600 1 Sb dxy - 32 -0.468556 1 Sb dyz 29 -0.341406 1 Sb dxy - 36 -0.281163 1 Sb dxz 26 0.157732 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.241357D-01 - MO Center= -2.2D-17, -5.0D-15, -3.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.203255 1 Sb dxz 35 1.189365 1 Sb dxy - 38 -0.631979 1 Sb dyz 30 -0.391014 1 Sb dxz - 29 -0.386500 1 Sb dxy 32 0.205370 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.241357D-01 - MO Center= -8.5D-17, 3.5D-16, 4.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.951200 1 Sb dzz 34 -0.845555 1 Sb dxx - 33 -0.309105 1 Sb dzz 28 0.274774 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.241357D-01 - MO Center= -3.8D-16, -1.2D-15, -5.2D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.037357 1 Sb dyy 34 -0.610170 1 Sb dxx - 39 -0.427187 1 Sb dzz 31 -0.337103 1 Sb dyy - 28 0.198283 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.385365D-01 - MO Center= 1.5D-15, 1.1D-15, -1.2D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.847429 1 Sb s 34 -2.618457 1 Sb dxx - 37 -2.618457 1 Sb dyy 39 -2.618457 1 Sb dzz - 28 -1.032871 1 Sb dxx 31 -1.032871 1 Sb dyy - 33 -1.032871 1 Sb dzz 5 0.721958 1 Sb s - 4 -0.485717 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.959128D+01 - MO Center= -5.8D-17, -1.2D-16, 1.9D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.969177 1 Sb dxx 27 -0.640634 1 Sb dzz - 25 -0.328543 1 Sb dyy 26 0.155062 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-5.274577D+00 - MO Center= -6.8D-16, 6.1D-16, 1.3D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.191257 1 Sb s 3 0.696690 1 Sb s - 2 -0.264527 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.824002D+00 - MO Center= 2.8D-16, 3.6D-16, -1.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.048381 1 Sb pz 12 -0.621151 1 Sb pz - 13 -0.519137 1 Sb px 10 0.307582 1 Sb px - 9 -0.181960 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.824002D+00 - MO Center= -1.1D-16, -9.3D-17, 4.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.021329 1 Sb px 10 -0.605123 1 Sb px - 15 0.490376 1 Sb pz 14 -0.296608 1 Sb py - 12 -0.290541 1 Sb pz 7 -0.177264 1 Sb px - 11 0.175736 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.824002D+00 - MO Center= -3.7D-16, -8.7D-16, -7.7D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.131650 1 Sb py 11 -0.670487 1 Sb py - 13 0.242778 1 Sb px 8 -0.196412 1 Sb py - 15 0.178843 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.380008D+00 - MO Center= 4.4D-16, 4.6D-17, -2.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.705961 1 Sb dxz 24 -0.628744 1 Sb dxz - 29 0.595566 1 Sb dxy 32 0.345522 1 Sb dyz - 23 -0.219500 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.380008D+00 - MO Center= 3.9D-17, -1.4D-16, 5.3D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.731157 1 Sb dxy 23 -0.638031 1 Sb dxy - 30 -0.623184 1 Sb dxz 24 0.229679 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.380008D+00 - MO Center= -3.2D-17, -1.3D-16, 4.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.807007 1 Sb dyz 26 -0.665985 1 Sb dyz - 30 -0.293652 1 Sb dxz 29 -0.209727 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.380008D+00 - MO Center= 1.0D-16, 3.9D-17, 2.7D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.927243 1 Sb dxx 31 -0.912605 1 Sb dyy - 22 -0.341742 1 Sb dxx 25 0.336347 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.380008D+00 - MO Center= 8.3D-17, -3.7D-17, 8.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.063503 1 Sb dzz 31 -0.543229 1 Sb dyy - 28 -0.520274 1 Sb dxx 27 -0.391962 1 Sb dzz - 25 0.200211 1 Sb dyy 22 0.191751 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.277988D-01 - MO Center= -4.3D-15, 4.9D-15, -8.8D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.648198 1 Sb s 4 0.552770 1 Sb s - 6 0.501019 1 Sb s 3 0.240105 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.187801D-01 - MO Center= 1.6D-15, 8.9D-15, -2.8D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.778113 1 Sb pz 15 -0.405543 1 Sb pz - 21 -0.369262 1 Sb pz 12 0.183737 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-1.187801D-01 - MO Center= 8.3D-16, -4.8D-17, 1.1D-16, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.772058 1 Sb px 13 -0.402387 1 Sb px - 19 -0.366388 1 Sb px 10 0.182307 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-1.187801D-01 - MO Center= 2.0D-15, -1.8D-15, -8.3D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.770949 1 Sb py 14 -0.401809 1 Sb py - 20 -0.365862 1 Sb py 11 0.182045 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.128525D-01 - MO Center= -1.0D-13, 8.2D-14, 1.8D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.049925 1 Sb s 5 -1.887322 1 Sb s - 34 -1.258649 1 Sb dxx 37 -1.258649 1 Sb dyy - 39 -1.258649 1 Sb dzz 28 -0.512964 1 Sb dxx - 31 -0.512964 1 Sb dyy 33 -0.512964 1 Sb dzz - 4 -0.444379 1 Sb s 3 -0.347579 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.539696D-01 - MO Center= -1.8D-14, 7.9D-15, -1.6D-13, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.312859 1 Sb pz 18 1.264702 1 Sb pz - 15 -0.439112 1 Sb pz 12 0.190840 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.539696D-01 - MO Center= 3.6D-14, 2.9D-14, 6.7D-15, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.081023 1 Sb px 16 1.041369 1 Sb px - 20 0.756914 1 Sb py 17 0.729149 1 Sb py - 13 -0.361570 1 Sb px 14 -0.253165 1 Sb py - 10 0.157140 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.539696D-01 - MO Center= 8.6D-14, -1.2D-13, -1.3D-14, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.076123 1 Sb py 17 1.036649 1 Sb py - 19 -0.752117 1 Sb px 16 -0.724528 1 Sb px - 14 -0.359931 1 Sb py 13 0.251561 1 Sb px - 11 0.156428 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 2.832132D-01 - MO Center= -1.2D-16, -1.4D-15, 2.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.293964 1 Sb dxz 38 1.230838 1 Sb dyz - 30 -0.410097 1 Sb dxz 32 -0.390091 1 Sb dyz - 35 0.270693 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.832132D-01 - MO Center= 4.1D-15, -4.4D-15, -3.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 -1.318767 1 Sb dyz 36 1.227690 1 Sb dxz - 32 0.417958 1 Sb dyz 30 -0.389093 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.832132D-01 - MO Center= -9.0D-15, -2.1D-15, 9.9D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.781318 1 Sb dxy 29 -0.564555 1 Sb dxy - 36 -0.284697 1 Sb dxz 23 0.189564 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.832132D-01 - MO Center= 3.7D-15, -6.2D-15, -4.5D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 -0.941096 1 Sb dyy 34 0.859680 1 Sb dxx - 31 0.298262 1 Sb dyy 28 -0.272459 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.832132D-01 - MO Center= 2.9D-15, 2.6D-15, 4.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.039665 1 Sb dzz 34 -0.590330 1 Sb dxx - 37 -0.449336 1 Sb dyy 33 -0.329502 1 Sb dzz - 28 0.187094 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.683469D-01 - MO Center= -1.6D-16, -5.7D-16, -2.1D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.751076 1 Sb s 34 -2.596076 1 Sb dxx - 37 -2.596076 1 Sb dyy 39 -2.596076 1 Sb dzz - 28 -1.024020 1 Sb dxx 31 -1.024020 1 Sb dyy - 33 -1.024020 1 Sb dzz 5 0.749185 1 Sb s - 4 -0.484287 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 9 7 8 10 - overlap 1.000 1.000 0.778 0.980 0.776 1.000 0.741 0.691 0.720 0.984 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 16 17 18 20 19 - overlap 0.973 0.971 0.984 0.995 1.000 0.787 0.772 0.979 0.738 0.795 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 22 23 24 25 26 27 28 29 30 - overlap 0.604 0.997 0.999 1.000 0.994 0.710 0.711 1.000 0.991 0.855 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 32 33 33 36 35 37 38 39 - overlap 0.851 0.785 0.648 0.755 0.941 0.941 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 22.2s wall: 22.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3P86 (unpublished analog of B3LYP) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1457.6 - Time prior to 1st pass: 1457.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6316.5592718601 -6.32D+03 1.77D-02 5.61D-01 1461.0 - 7.69D-03 5.54D-01 - d= 0,ls=0.0,diis 2 -6316.5782269439 -1.90D-02 4.65D-03 2.92D-03 1464.4 - 3.77D-03 2.00D-03 - d= 0,ls=0.0,diis 3 -6316.5796245379 -1.40D-03 1.45D-03 6.35D-04 1467.8 - 1.05D-03 5.62D-04 - d= 0,ls=0.0,diis 4 -6316.5799251360 -3.01D-04 6.28D-05 3.41D-07 1471.2 - 2.54D-05 2.27D-07 - d= 0,ls=0.0,diis 5 -6316.5799254542 -3.18D-07 3.22D-06 3.75D-09 1474.6 - 9.73D-06 5.90D-09 - - - Total DFT energy = -6316.579925454244 - One electron energy = -8692.794817633652 - Coulomb energy = 2543.708919102829 - Exchange-Corr. energy = -167.494026923420 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000064279 - - Total iterative time = 16.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.961849D+01 - MO Center= 3.9D-16, 1.8D-18, 8.9D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.922542 1 Sb dxx 27 -0.776385 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.308992D+00 - MO Center= 5.2D-16, 8.2D-16, 9.5D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.196874 1 Sb s 3 0.697205 1 Sb s - 2 -0.264448 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.858217D+00 - MO Center= 5.3D-17, -9.8D-16, 3.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.144857 1 Sb py 11 -0.678235 1 Sb py - 15 0.214311 1 Sb pz 8 -0.198668 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.858217D+00 - MO Center= -1.4D-16, 5.4D-16, 5.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.157749 1 Sb px 10 -0.685872 1 Sb px - 7 -0.200905 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.858217D+00 - MO Center= 1.6D-16, 5.6D-16, 3.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.146149 1 Sb pz 12 -0.679000 1 Sb pz - 14 -0.201449 1 Sb py 9 -0.198892 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.415110D+00 - MO Center= -3.1D-17, -3.9D-16, -1.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.830069 1 Sb dyz 26 -0.674595 1 Sb dyz - 30 0.167119 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.415110D+00 - MO Center= 7.1D-17, -2.7D-17, -4.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.829345 1 Sb dxz 24 -0.674328 1 Sb dxz - 32 -0.165687 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.415110D+00 - MO Center= -2.0D-16, -2.7D-16, 4.3D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.836282 1 Sb dxy 23 -0.676885 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.415110D+00 - MO Center= -4.9D-16, -1.6D-16, 5.0D-19, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.014610 1 Sb dxx 31 -0.776066 1 Sb dyy - 22 -0.374003 1 Sb dxx 25 0.286071 1 Sb dyy - 33 -0.238543 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.415110D+00 - MO Center= -4.9D-17, 8.7D-17, -6.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.034106 1 Sb dzz 31 -0.723582 1 Sb dyy - 27 -0.381189 1 Sb dzz 28 -0.310524 1 Sb dxx - 25 0.266725 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-5.353069D-01 - MO Center= 4.8D-15, 1.1D-14, 1.8D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.676834 1 Sb s 4 0.509216 1 Sb s - 6 0.404100 1 Sb s 3 0.238460 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.539426D-01 - MO Center= 5.2D-15, -5.6D-15, 5.8D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.894227 1 Sb py 14 -0.445037 1 Sb py - 20 -0.233807 1 Sb py 11 0.200919 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-2.539426D-01 - MO Center= 1.0D-15, 2.4D-15, -8.4D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.889570 1 Sb pz 15 -0.442720 1 Sb pz - 21 -0.232590 1 Sb pz 12 0.199873 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-2.539426D-01 - MO Center= -5.1D-15, 2.7D-14, -8.7D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.888545 1 Sb px 13 -0.442210 1 Sb px - 19 -0.232322 1 Sb px 10 0.199642 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 7.569691D-02 - MO Center= 3.1D-14, 6.6D-14, 4.5D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.893419 1 Sb s 5 -1.917899 1 Sb s - 34 -1.185059 1 Sb dxx 37 -1.185059 1 Sb dyy - 39 -1.185059 1 Sb dzz 28 -0.466859 1 Sb dxx - 31 -0.466859 1 Sb dyy 33 -0.466859 1 Sb dzz - 4 -0.393484 1 Sb s 3 -0.343656 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.158785D-01 - MO Center= -5.4D-15, -7.7D-14, -7.8D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.346390 1 Sb py 17 1.183762 1 Sb py - 14 -0.397833 1 Sb py 11 0.172177 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.158785D-01 - MO Center= -3.9D-14, 2.6D-15, -2.7D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.346065 1 Sb px 16 1.183476 1 Sb px - 13 -0.397737 1 Sb px 10 0.172135 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.158785D-01 - MO Center= -8.4D-15, 1.5D-14, -4.7D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.349444 1 Sb pz 18 1.186447 1 Sb pz - 15 -0.398735 1 Sb pz 12 0.172567 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 1.970897D-01 - MO Center= 7.7D-15, -3.3D-14, 9.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.645529 1 Sb dxy 36 -0.625031 1 Sb dxz - 29 -0.534684 1 Sb dxy 38 0.403889 1 Sb dyz - 30 0.203092 1 Sb dxz 23 0.179967 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 1.970897D-01 - MO Center= 1.3D-14, -3.0D-15, 1.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.610656 1 Sb dxz 35 0.710759 1 Sb dxy - 30 -0.523353 1 Sb dxz 38 -0.402960 1 Sb dyz - 29 -0.230948 1 Sb dxy 24 0.176153 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 1.970897D-01 - MO Center= -1.7D-15, -3.9D-15, 1.6D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.713560 1 Sb dyz 32 -0.556790 1 Sb dyz - 36 0.526118 1 Sb dxz 35 -0.220748 1 Sb dxy - 26 0.187407 1 Sb dyz 30 -0.170952 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 1.970897D-01 - MO Center= -2.8D-15, -8.7D-16, -2.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.037811 1 Sb dxx 37 -0.606425 1 Sb dyy - 39 -0.431386 1 Sb dzz 28 -0.337218 1 Sb dxx - 31 0.197047 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 1.970897D-01 - MO Center= 9.2D-16, 4.7D-16, 1.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.949272 1 Sb dzz 37 -0.848192 1 Sb dyy - 33 -0.308448 1 Sb dzz 31 0.275604 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.171995D-01 - MO Center= -1.3D-15, -1.0D-15, 1.4D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.881304 1 Sb s 34 -2.625623 1 Sb dxx - 37 -2.625623 1 Sb dyy 39 -2.625623 1 Sb dzz - 28 -1.032715 1 Sb dxx 31 -1.032715 1 Sb dyy - 33 -1.032715 1 Sb dzz 5 0.707056 1 Sb s - 4 -0.481240 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.961596D+01 - MO Center= 3.1D-16, 4.3D-17, -7.7D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.952203 1 Sb dxx 27 -0.711242 1 Sb dzz - 25 -0.240961 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.301801D+00 - MO Center= 5.9D-16, 9.7D-16, 1.3D-15, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.189962 1 Sb s 3 0.696611 1 Sb s - 2 -0.264391 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.850107D+00 - MO Center= -1.9D-17, -1.5D-15, 4.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.170584 1 Sb py 11 -0.693366 1 Sb py - 8 -0.203094 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.850107D+00 - MO Center= 4.3D-16, 5.6D-16, 1.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.104121 1 Sb px 10 -0.653998 1 Sb px - 15 -0.389908 1 Sb pz 12 0.230952 1 Sb pz - 7 -0.191563 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.850107D+00 - MO Center= -2.4D-16, 2.6D-16, -7.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.104444 1 Sb pz 12 -0.654190 1 Sb pz - 13 0.389190 1 Sb px 10 -0.230527 1 Sb px - 9 -0.191619 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.404204D+00 - MO Center= -3.5D-16, -5.3D-17, -1.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.807939 1 Sb dxz 24 -0.666208 1 Sb dxz - 32 0.335893 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.404204D+00 - MO Center= 1.0D-17, -6.8D-17, -3.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.812516 1 Sb dyz 26 -0.667895 1 Sb dyz - 30 -0.335682 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.404204D+00 - MO Center= 1.2D-17, -3.4D-16, -2.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.838601 1 Sb dxy 23 -0.677507 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.404204D+00 - MO Center= -4.2D-16, -1.4D-16, -9.2D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.962350 1 Sb dxx 31 -0.874547 1 Sb dyy - 22 -0.354617 1 Sb dxx 25 0.322262 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.404204D+00 - MO Center= 5.2D-17, -9.2D-18, -3.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.060649 1 Sb dzz 31 -0.606410 1 Sb dyy - 28 -0.454238 1 Sb dxx 27 -0.390839 1 Sb dzz - 25 0.223456 1 Sb dyy 22 0.167382 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.434703D-01 - MO Center= 1.1D-15, 4.1D-15, 9.8D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.655311 1 Sb s 4 0.558114 1 Sb s - 6 0.481728 1 Sb s 3 0.241840 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.321039D-01 - MO Center= 3.2D-15, 1.9D-15, 4.6D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.760576 1 Sb py 14 -0.393183 1 Sb py - 20 -0.335946 1 Sb py 18 -0.235705 1 Sb pz - 11 0.177950 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-1.321039D-01 - MO Center= 2.4D-15, 4.5D-15, 2.2D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.757328 1 Sb pz 15 -0.391504 1 Sb pz - 21 -0.334511 1 Sb pz 17 0.232755 1 Sb py - 12 0.177190 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-1.321039D-01 - MO Center= -2.9D-16, -3.1D-15, 7.4D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.792081 1 Sb px 13 -0.409470 1 Sb px - 19 -0.349861 1 Sb px 10 0.185321 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.045382D-01 - MO Center= -3.3D-14, -4.9D-13, -1.1D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.020462 1 Sb s 5 -1.888291 1 Sb s - 34 -1.244427 1 Sb dxx 37 -1.244427 1 Sb dyy - 39 -1.244427 1 Sb dzz 28 -0.507515 1 Sb dxx - 31 -0.507515 1 Sb dyy 33 -0.507515 1 Sb dzz - 4 -0.439538 1 Sb s 3 -0.346590 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.452279D-01 - MO Center= 1.5D-14, 4.9D-13, 5.1D-16, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.323853 1 Sb py 17 1.259845 1 Sb py - 14 -0.435307 1 Sb py 11 0.189005 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.452279D-01 - MO Center= -2.9D-13, 1.7D-15, 1.0D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.276534 1 Sb pz 18 1.214815 1 Sb pz - 15 -0.419747 1 Sb pz 19 -0.353689 1 Sb px - 16 -0.336589 1 Sb px 12 0.182249 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.452279D-01 - MO Center= 3.0D-13, -1.2D-14, 8.3D-14, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.275781 1 Sb px 16 1.214098 1 Sb px - 13 -0.419500 1 Sb px 21 0.353509 1 Sb pz - 18 0.336418 1 Sb pz 10 0.182142 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.693919D-01 - MO Center= -1.7D-15, 6.3D-15, -1.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.630912 1 Sb dxy 38 0.750251 1 Sb dyz - 29 -0.515045 1 Sb dxy 32 -0.236931 1 Sb dyz - 36 -0.200090 1 Sb dxz 23 0.172854 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.693919D-01 - MO Center= 2.2D-15, -8.4D-15, -1.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.535928 1 Sb dyz 35 -0.774232 1 Sb dxy - 36 -0.551613 1 Sb dxz 32 -0.485049 1 Sb dyz - 29 0.244504 1 Sb dxy 30 0.174200 1 Sb dxz - 26 0.162787 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.693919D-01 - MO Center= -3.9D-15, -1.2D-15, -5.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + 14 1.170853 1 Sb py 11 -0.694473 1 Sb py + 8 -0.203521 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.615745D+00 + MO Center= 3.8D-16, 9.8D-17, -3.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.708354 1 Sb dxz 38 0.583811 1 Sb dyz - 30 -0.539501 1 Sb dxz 32 -0.184368 1 Sb dyz - 24 0.181062 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.693919D-01 - MO Center= 1.4D-16, 9.8D-17, -5.1D-15, r^2= 2.8D+00 + 13 0.954340 1 Sb px 15 -0.679138 1 Sb pz + 10 -0.566052 1 Sb px 12 0.402820 1 Sb pz + 7 -0.165886 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.615745D+00 + MO Center= 2.5D-18, -1.1D-16, 1.8D-17, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.984789 1 Sb dyy 39 -0.789615 1 Sb dzz - 31 -0.310998 1 Sb dyy 33 0.249362 1 Sb dzz - 34 -0.195174 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.693919D-01 - MO Center= -7.0D-16, -3.0D-16, -3.9D-15, r^2= 2.8D+00 + 15 0.954082 1 Sb pz 13 0.678725 1 Sb px + 12 -0.565899 1 Sb pz 10 -0.402575 1 Sb px + 9 -0.165841 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.250415D+00 + MO Center= -1.7D-16, 3.9D-17, -1.9D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.024452 1 Sb dxx 39 -0.681252 1 Sb dzz - 37 -0.343200 1 Sb dyy 28 -0.323524 1 Sb dxx - 33 0.215141 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.564062D-01 - MO Center= 3.5D-16, 5.3D-15, 1.4D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + 29 1.827747 1 Sb dxy 23 -0.674900 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.250415D+00 + MO Center= 1.9D-16, 2.2D-16, 1.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.694424 1 Sb dxz 24 -0.625671 1 Sb dxz + 31 -0.359267 1 Sb dyy 32 0.346691 1 Sb dyz + 28 0.229655 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.250415D+00 + MO Center= -1.7D-16, 6.7D-18, 7.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.963101 1 Sb dyy 30 0.655124 1 Sb dxz + 33 -0.619478 1 Sb dzz 25 -0.355628 1 Sb dyy + 28 -0.343623 1 Sb dxx 32 -0.250456 1 Sb dyz + 24 -0.241906 1 Sb dxz 27 0.228744 1 Sb dzz + 29 -0.204248 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.250415D+00 + MO Center= 2.8D-16, -2.1D-16, -3.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.773537 1 Sb s 34 -2.599992 1 Sb dxx - 37 -2.599992 1 Sb dyy 39 -2.599992 1 Sb dzz - 28 -1.018653 1 Sb dxx 31 -1.018653 1 Sb dyy - 33 -1.018653 1 Sb dzz 5 0.731396 1 Sb s - 4 -0.473029 1 Sb s - + 32 1.277719 1 Sb dyz 28 -0.749329 1 Sb dxx + 33 0.510772 1 Sb dzz 26 -0.471801 1 Sb dyz + 22 0.276692 1 Sb dxx 31 0.238556 1 Sb dyy + 27 -0.188604 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.250415D+00 + MO Center= 3.2D-16, 6.6D-17, -4.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.255626 1 Sb dyz 33 -0.677651 1 Sb dzz + 28 0.630881 1 Sb dxx 26 -0.463643 1 Sb dyz + 30 -0.301537 1 Sb dxz 27 0.250225 1 Sb dzz + 22 -0.232954 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-3.506518D-01 + MO Center= -4.4D-15, -3.6D-16, 1.5D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.658452 1 Sb s 4 0.574749 1 Sb s + 6 0.516533 1 Sb s 3 0.244665 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-9.099298D-02 + MO Center= -1.2D-14, -2.8D-15, 3.0D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.691496 1 Sb px 17 -0.406339 1 Sb py + 13 -0.354911 1 Sb px 19 -0.283574 1 Sb px + 14 0.208554 1 Sb py 20 0.166635 1 Sb py + 10 0.160778 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-9.099298D-02 + MO Center= -1.0D-14, -7.8D-15, -1.8D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.683471 1 Sb py 16 0.425128 1 Sb px + 14 -0.350792 1 Sb py 20 -0.280283 1 Sb py + 13 -0.218197 1 Sb px 19 -0.174340 1 Sb px + 11 0.158913 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-9.099298D-02 + MO Center= -7.0D-16, 1.4D-15, 7.4D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.793195 1 Sb pz 15 -0.407108 1 Sb pz + 21 -0.325279 1 Sb pz 12 0.184424 1 Sb pz + 17 0.172458 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.403516D-01 + MO Center= 2.1D-13, -2.0D-13, 1.7D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.031187 1 Sb s 5 -1.871424 1 Sb s + 34 -1.250369 1 Sb dxx 37 -1.250369 1 Sb dyy + 39 -1.250369 1 Sb dzz 28 -0.525422 1 Sb dxx + 31 -0.525422 1 Sb dyy 33 -0.525422 1 Sb dzz + 4 -0.470007 1 Sb s 3 -0.348427 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.709797D-01 + MO Center= -1.6D-14, 8.2D-15, -1.9D-13, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.323899 1 Sb pz 18 1.244486 1 Sb pz + 15 -0.428173 1 Sb pz 12 0.186098 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.709797D-01 + MO Center= -1.5D-13, -3.1D-14, 1.2D-14, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.298769 1 Sb px 16 1.220863 1 Sb px + 13 -0.420045 1 Sb px 20 0.266945 1 Sb py + 17 0.250932 1 Sb py 10 0.182565 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.709797D-01 + MO Center= -4.3D-14, 2.2D-13, 4.2D-15, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.301163 1 Sb py 17 1.223114 1 Sb py + 14 -0.420820 1 Sb py 19 -0.262091 1 Sb px + 16 -0.246370 1 Sb px 11 0.182902 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.091365D-01 + MO Center= 1.2D-15, -1.3D-15, -1.6D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.490518 1 Sb dxz 38 -0.854811 1 Sb dyz + 35 -0.525916 1 Sb dxy 30 -0.474755 1 Sb dxz + 32 0.272272 1 Sb dyz 29 0.167513 1 Sb dxy + 24 0.159775 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.091365D-01 + MO Center= -4.4D-15, -5.1D-15, 4.9D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.039378 1 Sb dyy 39 -0.563119 1 Sb dzz + 34 -0.476259 1 Sb dxx 31 -0.331059 1 Sb dyy + 33 0.179363 1 Sb dzz 28 0.151696 1 Sb dxx + + Vector 34 Occ=0.000000D+00 E= 3.091365D-01 + MO Center= 6.1D-15, -2.6D-15, -6.9D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.491483 1 Sb dxy 36 0.741368 1 Sb dxz + 29 -0.475062 1 Sb dxy 34 -0.361351 1 Sb dxx + 39 0.283144 1 Sb dzz 30 -0.236138 1 Sb dxz + 38 0.233836 1 Sb dyz 23 0.159878 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.091365D-01 + MO Center= -4.0D-15, 1.3D-18, 7.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.572682 1 Sb dyz 36 0.700537 1 Sb dxz + 32 -0.500925 1 Sb dyz 35 -0.480446 1 Sb dxy + 30 -0.223133 1 Sb dxz 26 0.168582 1 Sb dyz + 29 0.153030 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.091365D-01 + MO Center= 3.3D-14, 1.1D-14, -7.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.837313 1 Sb dxx 39 -0.818149 1 Sb dzz + 35 0.718906 1 Sb dxy 28 -0.266698 1 Sb dxx + 33 0.260594 1 Sb dzz 29 -0.228984 1 Sb dxy + + Vector 37 Occ=0.000000D+00 E= 7.827440D-01 + MO Center= -3.0D-15, 7.1D-15, -4.3D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.751332 1 Sb s 34 -2.588803 1 Sb dxx + 37 -2.588803 1 Sb dyy 39 -2.588803 1 Sb dzz + 28 -0.987654 1 Sb dxx 31 -0.987654 1 Sb dyy + 33 -0.987654 1 Sb dzz 5 0.698408 1 Sb s + 4 -0.423490 1 Sb s + alpha - beta orbital overlaps ----------------------------- @@ -42525,43 +3430,148 @@ set dft:direct F alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 5 4 6 7 9 8 11 - overlap 1.000 1.000 0.785 0.811 0.920 1.000 0.851 0.796 0.916 0.922 + overlap 1.000 1.000 0.893 0.929 0.873 1.000 0.901 0.945 0.918 0.802 alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 10 13 14 15 16 17 18 20 19 - overlap 0.778 0.699 0.881 0.989 1.000 0.983 0.906 0.891 0.962 0.957 + beta 14 12 10 13 15 17 18 16 19 21 + overlap 0.667 0.613 0.758 0.714 1.000 0.901 0.991 0.897 0.942 0.720 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 31 - overlap 0.994 0.990 0.990 1.000 0.964 0.976 0.984 1.000 0.995 0.966 + beta 23 22 20 24 25 26 27 28 31 29 + overlap 0.720 0.991 0.944 1.000 0.941 0.845 0.795 1.000 0.712 0.897 alpha 31 32 33 34 35 36 37 38 39 - beta 30 32 34 33 36 35 37 38 39 - overlap 0.967 0.954 0.758 0.770 0.960 0.959 1.000 1.000 1.000 + beta 30 33 34 32 36 35 37 38 39 + overlap 0.749 0.760 0.717 0.807 0.739 0.869 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7506 (Exact = 3.7500) - - - Task times cpu: 18.9s wall: 18.9s + = 3.7512 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.04E-4 3.06E-4 3.09E-4 5.15E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.33 0.36 0.38 0.38 0.38 0.38 0.38 0.0 0.0 0.0 +dft: xc 6 6 6 0.81 0.88 0.91 0.92 0.92 0.92 0.15 0.0 0.0 0.0 +dft:xcrho 36 61 102 0.17 0.18 0.19 0.17 0.18 0.19 1.84E-3 0.0 0.0 0.0 +dft:tabcd 36 61 102 0.23 0.24 0.25 0.24 0.26 0.30 2.98E-3 0.0 0.0 0.0 +dft:ebf 36 61 102 6.20E-2 6.45E-2 6.60E-2 6.13E-2 6.32E-2 6.47E-2 6.35E-4 0.0 0.0 0.0 +dft:excf 36 61 102 6.00E-3 8.75E-3 1.20E-2 1.02E-2 1.29E-2 1.99E-2 1.95E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 3.31E-3 3.31E-3 3.32E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.82E-5 4.98E-5 5.29E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.93E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.25E-3 6.00E-3 6.17E-3 6.18E-3 6.18E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 0.81 0.89 0.92 0.92 0.92 0.92 0.15 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.75E-3 3.00E-3 5.68E-3 5.78E-3 5.83E-3 6.40E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.00E-2 1.30E-2 1.32E-2 1.32E-2 1.32E-2 1.32E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.2 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.2 1.3 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 7.88D-05s + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.194300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F T T F 0.000000 1.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -42579,12 +3589,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -42596,7 +3606,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -42611,7 +3621,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -42620,18 +3630,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.20000000 Hartree-Fock Exchange - 1.00000000 B3PW91 (unpublished analog of B3LYP) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -6312.62469178 - + Non-variational initial energy ------------------------------ @@ -42640,480 +3644,614 @@ set dft:direct F 2-e energy = 2378.755459 HOMO = -0.153665 LUMO = -0.153665 + + Time after variat. SCF: 4.0 + Time prior to 1st pass: 4.0 - Time after variat. SCF: 1476.5 - Time prior to 1st pass: 1476.5 + #quartets = 5.564D+03 #integrals = 5.170D+04 #direct = 0.0% #cached =100.0% - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 + Heap Space remaining (MW): 12.74 12740758 Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.3380520776 -6.32D+03 1.74D-02 6.14D-01 1480.0 - 8.07D-03 6.09D-01 - d= 0,ls=0.0,diis 2 -6315.3566174084 -1.86D-02 4.59D-03 2.84D-03 1483.4 - 3.53D-03 1.84D-03 - d= 0,ls=0.0,diis 3 -6315.3579189853 -1.30D-03 1.43D-03 6.07D-04 1486.8 - 1.02D-03 5.32D-04 - d= 0,ls=0.0,diis 4 -6315.3582029058 -2.84D-04 6.06D-05 3.07D-07 1490.2 - 2.68D-05 2.24D-07 - d= 0,ls=0.0,diis 5 -6315.3582031996 -2.94D-07 3.09D-06 3.44D-09 1493.7 - 1.04D-05 5.46D-09 - d= 0,ls=0.0,diis 6 -6315.3582032041 -4.52D-09 2.76D-07 6.94D-12 1497.1 - 2.97D-07 2.87D-12 + d= 0,ls=0.0,diis 1 -6311.4191062386 -6.31D+03 1.34D-02 6.47D-01 4.4 + 6.48D-03 6.47D-01 + d= 0,ls=0.0,diis 2 -6311.4317439919 -1.26D-02 3.82D-03 1.69D-03 4.5 + 4.21D-03 9.08D-04 + d= 0,ls=0.0,diis 3 -6311.4325380120 -7.94D-04 1.31D-03 4.39D-04 4.6 + 1.05D-03 3.51D-04 + d= 0,ls=0.0,diis 4 -6311.4327762784 -2.38D-04 6.29D-05 2.42D-07 4.7 + 2.21D-05 1.13D-07 + d= 0,ls=0.0,diis 5 -6311.4327765306 -2.52D-07 4.26D-06 8.45D-09 4.9 + 1.48D-05 8.55D-09 + d= 0,ls=0.0,diis 6 -6311.4327765384 -7.85D-09 5.53D-07 2.15D-11 5.0 + 3.14D-07 1.03D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -6315.358203204124 - One electron energy = -8692.713684695598 - Coulomb energy = 2543.624734133719 - Exchange-Corr. energy = -166.269252642245 + Total DFT energy = -6311.432776538411 + One electron energy = -8691.287539133116 + Coulomb energy = 2542.157811089113 + Exchange-Corr. energy = -162.303048494409 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 51.000000065903 - - Total iterative time = 20.6s + Numeric. integr. density = 51.000000086623 + Total iterative time = 1.0s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.959828D+01 - MO Center= -1.1D-17, 7.3D-18, -2.7D-16, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-1.953088D+01 + MO Center= 3.1D-17, -5.9D-17, -4.1D-17, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 -0.892331 1 Sb dzz 22 0.820312 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.287976D+00 - MO Center= 3.1D-16, -2.8D-16, -6.7D-16, r^2= 2.1D-01 + 26 0.886464 1 Sb dyz 27 -0.738315 1 Sb dzz + 24 0.636484 1 Sb dxz 25 0.546126 1 Sb dyy + 22 0.192189 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-5.232850D+00 + MO Center= -1.0D-15, 3.8D-16, -2.1D-16, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.195611 1 Sb s 3 0.697271 1 Sb s - 2 -0.264433 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.837659D+00 - MO Center= 7.3D-17, 2.2D-16, 5.8D-16, r^2= 2.4D-01 + 4 1.190294 1 Sb s 3 0.697209 1 Sb s + 2 -0.264214 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.783768D+00 + MO Center= -1.6D-16, 8.9D-17, 3.0D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.158931 1 Sb pz 12 -0.686568 1 Sb pz - 9 -0.201109 1 Sb pz 14 0.163693 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.837659D+00 - MO Center= 1.8D-16, -3.2D-16, -4.3D-16, r^2= 2.4D-01 + 14 1.007329 1 Sb py 11 -0.596894 1 Sb py + 15 -0.565031 1 Sb pz 12 0.334810 1 Sb pz + 13 -0.188736 1 Sb px 8 -0.174882 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.783768D+00 + MO Center= -4.5D-16, -8.4D-17, -8.7D-17, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.124831 1 Sb py 11 -0.666367 1 Sb py - 13 0.286532 1 Sb px 8 -0.195192 1 Sb py - 10 -0.169746 1 Sb px 15 -0.152460 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.837659D+00 - MO Center= 8.3D-17, 1.4D-16, -2.6D-16, r^2= 2.4D-01 + 15 1.014504 1 Sb pz 12 -0.601146 1 Sb pz + 14 0.580314 1 Sb py 11 -0.343866 1 Sb py + 9 -0.176128 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.783768D+00 + MO Center= 1.4D-16, 2.1D-16, 4.2D-17, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.134820 1 Sb px 10 -0.672284 1 Sb px - 14 -0.280266 1 Sb py 7 -0.196925 1 Sb px - 11 0.166034 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.394457D+00 - MO Center= 7.6D-17, -5.3D-16, -3.9D-16, r^2= 3.5D-01 + 13 1.153413 1 Sb px 10 -0.683457 1 Sb px + 7 -0.200244 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.345369D+00 + MO Center= -2.1D-15, 3.1D-15, 1.1D-15, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.774160 1 Sb dyz 26 -0.653943 1 Sb dyz - 30 -0.410401 1 Sb dxz 29 0.233288 1 Sb dxy - 24 0.151271 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.394457D+00 - MO Center= -5.1D-17, -4.7D-18, 1.0D-16, r^2= 3.5D-01 + 29 1.634272 1 Sb dxy 23 -0.602488 1 Sb dxy + 32 -0.532597 1 Sb dyz 30 0.427737 1 Sb dxz + 33 0.264758 1 Sb dzz 28 -0.213519 1 Sb dxx + 26 0.196346 1 Sb dyz 24 -0.157689 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.345369D+00 + MO Center= 2.4D-17, 2.6D-16, -1.1D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.791708 1 Sb dxz 24 -0.660411 1 Sb dxz - 32 0.408940 1 Sb dyz 26 -0.150732 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.394457D+00 - MO Center= -2.7D-17, -1.0D-16, 2.2D-21, r^2= 3.5D-01 + 32 1.689801 1 Sb dyz 26 -0.622959 1 Sb dyz + 30 0.591877 1 Sb dxz 29 0.407835 1 Sb dxy + 24 -0.218200 1 Sb dxz 23 -0.150352 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.345369D+00 + MO Center= 4.9D-16, -2.2D-16, 2.3D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.822493 1 Sb dxy 23 -0.671759 1 Sb dxy - 32 -0.236631 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.394457D+00 - MO Center= -4.9D-17, 2.2D-16, 2.8D-16, r^2= 3.5D-01 + 30 1.684760 1 Sb dxz 24 -0.621101 1 Sb dxz + 29 -0.552791 1 Sb dxy 32 -0.459086 1 Sb dyz + 23 0.203791 1 Sb dxy 26 0.169246 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.345369D+00 + MO Center= 3.1D-16, 1.6D-16, 4.3D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.054389 1 Sb dyy 33 -0.630127 1 Sb dzz - 28 -0.424262 1 Sb dxx 25 -0.388641 1 Sb dyy - 27 0.232261 1 Sb dzz 22 0.156380 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.394457D+00 - MO Center= -1.6D-16, -1.0D-16, 1.6D-16, r^2= 3.5D-01 + 28 0.955147 1 Sb dxx 31 -0.858900 1 Sb dyy + 22 -0.352123 1 Sb dxx 25 0.316641 1 Sb dyy + 29 0.227538 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.345369D+00 + MO Center= -3.5D-16, -3.3D-16, 3.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.971462 1 Sb dxx 33 -0.852922 1 Sb dzz - 22 -0.358074 1 Sb dxx 27 0.314381 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-5.155798D-01 - MO Center= 6.0D-15, -4.6D-15, -9.0D-15, r^2= 1.7D+00 + 33 1.020438 1 Sb dzz 31 -0.619494 1 Sb dyy + 29 -0.423749 1 Sb dxy 28 -0.400945 1 Sb dxx + 27 -0.376193 1 Sb dzz 25 0.228382 1 Sb dyy + 23 0.156219 1 Sb dxy 32 0.151190 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-4.836464D-01 + MO Center= -1.3D-14, -3.3D-15, -7.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.674066 1 Sb s 4 0.506902 1 Sb s - 6 0.399695 1 Sb s 3 0.237790 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.352303D-01 - MO Center= -2.4D-15, -7.5D-15, 6.1D-15, r^2= 2.7D+00 + 5 0.655329 1 Sb s 4 0.491371 1 Sb s + 6 0.427329 1 Sb s 3 0.233188 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.093089D-01 + MO Center= -7.9D-15, -6.0D-15, -4.0D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.832270 1 Sb pz 15 -0.414532 1 Sb pz - 17 -0.340919 1 Sb py 21 -0.220995 1 Sb pz - 12 0.187153 1 Sb pz 14 0.169803 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-2.352303D-01 - MO Center= 1.1D-14, 2.5D-15, -1.2D-15, r^2= 2.7D+00 + 17 0.619638 1 Sb py 18 0.575454 1 Sb pz + 14 -0.312683 1 Sb py 15 -0.290387 1 Sb pz + 16 -0.198451 1 Sb px 20 -0.195445 1 Sb py + 21 -0.181508 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.093089D-01 + MO Center= -1.9D-15, -6.3D-15, -1.3D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.824355 1 Sb py 14 -0.410589 1 Sb py - 18 0.341689 1 Sb pz 20 -0.218893 1 Sb py - 11 0.185373 1 Sb py 15 -0.170186 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-2.352303D-01 - MO Center= 3.3D-16, -2.1D-16, -2.9D-15, r^2= 2.7D+00 + 16 0.832087 1 Sb px 13 -0.419890 1 Sb px + 19 -0.262455 1 Sb px 18 0.246352 1 Sb pz + 10 0.189872 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.093089D-01 + MO Center= -1.1D-15, 5.0D-15, -3.7D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.891897 1 Sb px 13 -0.444231 1 Sb px - 19 -0.236828 1 Sb px 10 0.200562 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 9.524065D-02 - MO Center= -1.7D-13, -7.0D-13, -3.0D-14, r^2= 6.2D+00 + 17 0.607543 1 Sb py 18 -0.602199 1 Sb pz + 14 -0.306579 1 Sb py 15 0.303883 1 Sb pz + 20 -0.191630 1 Sb py 21 0.189944 1 Sb pz + 16 0.150759 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.097671D-01 + MO Center= -5.0D-13, 2.6D-13, -1.2D-13, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.907427 1 Sb s 5 -1.916149 1 Sb s - 34 -1.191710 1 Sb dxx 37 -1.191710 1 Sb dyy - 39 -1.191710 1 Sb dzz 28 -0.470485 1 Sb dxx - 31 -0.470485 1 Sb dyy 33 -0.470485 1 Sb dzz - 4 -0.397407 1 Sb s 3 -0.344133 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.327309D-01 - MO Center= 2.6D-14, 7.3D-15, 1.0D-13, r^2= 7.6D+00 + 6 4.986916 1 Sb s 5 -1.913667 1 Sb s + 34 -1.229610 1 Sb dxx 37 -1.229610 1 Sb dyy + 39 -1.229610 1 Sb dzz 28 -0.484523 1 Sb dxx + 31 -0.484523 1 Sb dyy 33 -0.484523 1 Sb dzz + 4 -0.408757 1 Sb s 3 -0.346605 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.430714D-01 + MO Center= -5.9D-15, 7.8D-15, 6.8D-14, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.290588 1 Sb pz 18 1.137041 1 Sb pz - 19 0.389160 1 Sb px 15 -0.382382 1 Sb pz - 16 0.342860 1 Sb px 12 0.165499 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.327309D-01 - MO Center= 8.3D-14, -8.7D-14, -4.0D-14, r^2= 7.6D+00 + 21 1.322827 1 Sb pz 18 1.193905 1 Sb pz + 15 -0.405703 1 Sb pz 20 0.231142 1 Sb py + 17 0.208615 1 Sb py 12 0.175902 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.430714D-01 + MO Center= -1.2D-14, -4.2D-14, 4.7D-14, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.287705 1 Sb px 16 1.134501 1 Sb px - 13 -0.381528 1 Sb px 21 -0.381615 1 Sb pz - 18 -0.336213 1 Sb pz 10 0.165130 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.327309D-01 - MO Center= 1.6D-13, 6.8D-13, -9.9D-14, r^2= 7.6D+00 + 20 1.190691 1 Sb py 17 1.074647 1 Sb py + 19 0.586063 1 Sb px 16 0.528946 1 Sb px + 14 -0.365177 1 Sb py 21 -0.205240 1 Sb pz + 18 -0.185237 1 Sb pz 13 -0.179742 1 Sb px + 11 0.158331 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.430714D-01 + MO Center= 5.2D-13, -2.4D-13, 5.8D-14, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.341481 1 Sb py 17 1.181879 1 Sb py - 14 -0.397461 1 Sb py 11 0.172026 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 2.148248D-01 - MO Center= -1.9D-15, -1.1D-15, 9.4D-15, r^2= 2.8D+00 + 19 1.208233 1 Sb px 16 1.090480 1 Sb px + 20 -0.576339 1 Sb py 17 -0.520169 1 Sb py + 13 -0.370557 1 Sb px 14 0.176759 1 Sb py + 10 0.160664 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.367860D-01 + MO Center= 2.1D-14, 1.2D-14, -4.2D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.702974 1 Sb dxz 38 0.597592 1 Sb dyz - 30 -0.553382 1 Sb dxz 32 -0.194188 1 Sb dyz - 24 0.186250 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 2.148248D-01 - MO Center= 5.5D-15, -1.7D-15, 1.8D-14, r^2= 2.8D+00 + 36 1.464799 1 Sb dxz 38 1.039744 1 Sb dyz + 30 -0.479454 1 Sb dxz 32 -0.340326 1 Sb dyz + 35 0.186478 1 Sb dxy 24 0.161494 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.367860D-01 + MO Center= 4.8D-15, 5.2D-16, 6.0D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.619726 1 Sb dyz 35 0.584019 1 Sb dxy - 36 -0.545176 1 Sb dxz 32 -0.526331 1 Sb dyz - 29 -0.189777 1 Sb dxy 26 0.177146 1 Sb dyz - 30 0.177155 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.148248D-01 - MO Center= -1.3D-13, 7.2D-14, 4.9D-14, r^2= 2.8D+00 + 35 1.681598 1 Sb dxy 29 -0.550416 1 Sb dxy + 36 -0.509912 1 Sb dxz 38 0.416773 1 Sb dyz + 23 0.185396 1 Sb dxy 30 0.166903 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.367860D-01 + MO Center= -2.0D-15, 1.8D-15, 6.7D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.707567 1 Sb dxy 29 -0.554875 1 Sb dxy - 38 -0.530241 1 Sb dyz 36 0.253911 1 Sb dxz - 23 0.186753 1 Sb dxy 32 0.172302 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.148248D-01 - MO Center= -1.0D-14, 3.8D-15, 1.1D-15, r^2= 2.8D+00 + 38 1.416585 1 Sb dyz 36 -0.925112 1 Sb dxz + 35 -0.631613 1 Sb dxy 32 -0.463673 1 Sb dyz + 30 0.302805 1 Sb dxz 29 0.206738 1 Sb dxy + 26 0.156178 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.367860D-01 + MO Center= 2.4D-17, 5.4D-15, 3.6D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.001467 1 Sb dzz 34 -0.752190 1 Sb dxx - 33 -0.325427 1 Sb dzz 37 -0.249276 1 Sb dyy - 28 0.244425 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.148248D-01 - MO Center= 1.3D-14, 3.2D-14, -5.7D-16, r^2= 2.8D+00 + 37 -0.923126 1 Sb dyy 34 0.881383 1 Sb dxx + 31 0.302155 1 Sb dyy 28 -0.288492 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 2.367860D-01 + MO Center= 3.8D-15, 1.4D-15, -1.3D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.012425 1 Sb dyy 34 -0.722127 1 Sb dxx - 31 -0.328988 1 Sb dyy 39 -0.290298 1 Sb dzz - 28 0.234655 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.350248D-01 - MO Center= 2.3D-15, 7.6D-15, -2.0D-16, r^2= 4.2D+00 + 39 1.041834 1 Sb dzz 34 -0.557067 1 Sb dxx + 37 -0.484767 1 Sb dyy 33 -0.341010 1 Sb dzz + 28 0.182338 1 Sb dxx 31 0.158673 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.561302D-01 + MO Center= 3.0D-15, -1.6D-15, 8.5D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.872425 1 Sb s 34 -2.623881 1 Sb dxx - 37 -2.623881 1 Sb dyy 39 -2.623881 1 Sb dzz - 28 -1.034657 1 Sb dxx 31 -1.034657 1 Sb dyy - 33 -1.034657 1 Sb dzz 5 0.715485 1 Sb s - 4 -0.484591 1 Sb s - - + 6 5.815309 1 Sb s 34 -2.613611 1 Sb dxx + 37 -2.613611 1 Sb dyy 39 -2.613611 1 Sb dzz + 28 -1.048164 1 Sb dxx 31 -1.048164 1 Sb dyy + 33 -1.048164 1 Sb dzz 5 0.763937 1 Sb s + 4 -0.511320 1 Sb s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.959575D+01 - MO Center= -2.2D-16, 2.0D-17, 2.8D-16, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-1.952853D+01 + MO Center= 4.3D-16, -2.6D-16, -4.3D-16, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 -0.892903 1 Sb dzz 22 0.822226 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.280779D+00 - MO Center= 2.9D-16, -3.8D-16, -5.7D-16, r^2= 2.1D-01 + 27 0.922397 1 Sb dzz 22 -0.657250 1 Sb dxx + 26 0.386980 1 Sb dyz 23 0.290469 1 Sb dxy + 25 -0.265147 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.226551D+00 + MO Center= -8.7D-16, -1.1D-17, -3.5D-16, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.188708 1 Sb s 3 0.696683 1 Sb s - 2 -0.264379 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.829509D+00 - MO Center= 2.6D-16, -3.3D-16, -1.4D-16, r^2= 2.4D-01 + 4 1.181300 1 Sb s 3 0.696480 1 Sb s + 2 -0.264139 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.776526D+00 + MO Center= -2.5D-16, 2.5D-16, -5.2D-17, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.165083 1 Sb pz 12 -0.690098 1 Sb pz - 9 -0.202138 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.829509D+00 - MO Center= 1.9D-16, -1.3D-16, -1.0D-16, r^2= 2.4D-01 + 14 0.877083 1 Sb py 15 -0.649604 1 Sb pz + 11 -0.519593 1 Sb py 13 0.425146 1 Sb px + 12 0.384833 1 Sb pz 10 -0.251861 1 Sb px + 8 -0.152227 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.776526D+00 + MO Center= -4.5D-16, -2.0D-16, -1.2D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.166260 1 Sb py 11 -0.690795 1 Sb py - 8 -0.202342 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.829509D+00 - MO Center= 2.1D-16, -2.1D-16, -3.8D-16, r^2= 2.4D-01 + 15 0.812927 1 Sb pz 14 0.769414 1 Sb py + 12 -0.481587 1 Sb pz 11 -0.455809 1 Sb py + 13 -0.345196 1 Sb px 10 0.204498 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.776526D+00 + MO Center= 7.4D-16, 7.6D-17, 1.8D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.163507 1 Sb px 10 -0.689165 1 Sb px - 7 -0.201864 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.383357D+00 - MO Center= 1.1D-16, 2.1D-17, 2.8D-16, r^2= 3.5D-01 + 13 1.035422 1 Sb px 10 -0.613395 1 Sb px + 15 0.537748 1 Sb pz 12 -0.318568 1 Sb pz + 7 -0.179709 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.333745D+00 + MO Center= 1.6D-16, 2.0D-16, -4.4D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.744702 1 Sb dxz 24 -0.642858 1 Sb dxz - 32 0.587164 1 Sb dyz 26 -0.216348 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.383357D+00 - MO Center= -2.3D-16, 1.6D-16, 1.4D-16, r^2= 3.5D-01 + 32 1.380861 1 Sb dyz 30 1.219952 1 Sb dxz + 26 -0.508834 1 Sb dyz 24 -0.449541 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.333745D+00 + MO Center= 2.6D-16, -1.5D-16, 1.6D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.283870 1 Sb dxy 32 -1.230508 1 Sb dyz - 30 0.482431 1 Sb dxz 23 -0.473058 1 Sb dxy - 26 0.453397 1 Sb dyz 24 -0.177758 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.383357D+00 - MO Center= 1.7D-16, 3.8D-16, 2.0D-16, r^2= 3.5D-01 + 29 1.165504 1 Sb dxy 30 -1.049046 1 Sb dxz + 32 0.964354 1 Sb dyz 23 -0.429477 1 Sb dxy + 24 0.386563 1 Sb dxz 26 -0.355355 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.333745D+00 + MO Center= -4.3D-16, 1.1D-15, 9.6D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.319082 1 Sb dxy 32 1.239098 1 Sb dyz - 23 -0.486033 1 Sb dxy 26 -0.456562 1 Sb dyz - 30 -0.347963 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.383357D+00 - MO Center= 7.5D-17, 1.9D-16, 2.3D-16, r^2= 3.5D-01 + 29 1.426716 1 Sb dxy 30 0.889812 1 Sb dxz + 32 -0.740392 1 Sb dyz 23 -0.525731 1 Sb dxy + 24 -0.327887 1 Sb dxz 26 0.272827 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.333745D+00 + MO Center= 7.4D-16, 1.5D-16, -1.4D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.038611 1 Sb dyy 33 -0.717914 1 Sb dzz - 25 -0.382690 1 Sb dyy 28 -0.320697 1 Sb dxx - 27 0.264525 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.383357D+00 - MO Center= -4.1D-16, 9.9D-17, 3.4D-16, r^2= 3.5D-01 + 28 1.053978 1 Sb dxx 31 -0.622165 1 Sb dyy + 33 -0.431813 1 Sb dzz 22 -0.388381 1 Sb dxx + 25 0.229262 1 Sb dyy 27 0.159119 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.333745D+00 + MO Center= 3.7D-17, -4.0D-16, -5.0D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.014532 1 Sb dxx 33 -0.784868 1 Sb dzz - 22 -0.373817 1 Sb dxx 27 0.289195 1 Sb dzz - 31 -0.229663 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-4.205072D-01 - MO Center= 4.5D-15, -4.4D-15, -5.4D-15, r^2= 1.7D+00 + 33 0.969779 1 Sb dzz 31 -0.862501 1 Sb dyy + 27 -0.357354 1 Sb dzz 25 0.317823 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-3.636642D-01 + MO Center= -9.9D-15, 2.9D-15, -9.4D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.664196 1 Sb s 4 0.557322 1 Sb s - 6 0.457163 1 Sb s 3 0.243094 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.075154D-01 - MO Center= -2.7D-16, -1.9D-14, -2.0D-15, r^2= 3.0D+00 + 5 0.632314 1 Sb s 6 0.581385 1 Sb s + 4 0.557122 1 Sb s 3 0.238526 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-6.041841D-02 + MO Center= 1.4D-14, -1.3D-14, 1.2D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.768394 1 Sb py 14 -0.394766 1 Sb py - 20 -0.318918 1 Sb py 18 0.252937 1 Sb pz - 11 0.178564 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-1.075154D-01 - MO Center= 3.1D-14, -1.5D-14, 3.5D-14, r^2= 3.0D+00 + 18 0.580122 1 Sb pz 17 -0.378483 1 Sb py + 21 -0.360593 1 Sb pz 15 -0.311891 1 Sb pz + 20 0.235258 1 Sb py 14 0.203484 1 Sb py + 16 0.152062 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-6.041841D-02 + MO Center= -4.6D-15, 5.0D-15, 5.1D-15, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.690688 1 Sb px 18 0.386002 1 Sb pz - 13 -0.354844 1 Sb px 19 -0.286666 1 Sb px - 15 -0.198310 1 Sb pz 17 -0.177501 1 Sb py - 10 0.160506 1 Sb px 21 -0.160208 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-1.075154D-01 - MO Center= 1.4D-14, 1.6D-15, 2.6D-15, r^2= 3.0D+00 + 16 0.682031 1 Sb px 19 -0.423938 1 Sb px + 13 -0.366681 1 Sb px 17 0.185506 1 Sb py + 10 0.166493 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-6.041841D-02 + MO Center= -2.0D-14, 6.2D-15, 1.1D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.666768 1 Sb pz 16 -0.421136 1 Sb px - 15 -0.342555 1 Sb pz 21 -0.276739 1 Sb pz - 13 0.216360 1 Sb px 17 -0.188730 1 Sb py - 19 0.174790 1 Sb px 12 0.154947 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.354762D-01 - MO Center= -2.3D-14, -2.3D-14, -1.3D-13, r^2= 6.2D+00 + 17 0.570308 1 Sb py 18 0.403779 1 Sb pz + 20 -0.354494 1 Sb py 14 -0.306616 1 Sb py + 21 -0.250982 1 Sb pz 15 -0.217084 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.462031D-01 + MO Center= -2.5D-13, -4.6D-14, -5.8D-14, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.013478 1 Sb s 5 -1.884987 1 Sb s - 34 -1.240594 1 Sb dxx 37 -1.240594 1 Sb dyy - 39 -1.240594 1 Sb dzz 28 -0.507803 1 Sb dxx - 31 -0.507803 1 Sb dyy 33 -0.507803 1 Sb dzz - 4 -0.440085 1 Sb s 3 -0.345909 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.715887D-01 - MO Center= -5.9D-14, -1.4D-14, 9.9D-14, r^2= 7.2D+00 + 6 5.181443 1 Sb s 5 -1.863817 1 Sb s + 34 -1.321456 1 Sb dxx 37 -1.321456 1 Sb dyy + 39 -1.321456 1 Sb dzz 28 -0.549832 1 Sb dxx + 31 -0.549832 1 Sb dyy 33 -0.549832 1 Sb dzz + 4 -0.484340 1 Sb s 3 -0.351177 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.874390D-01 + MO Center= -7.4D-16, -4.7D-15, -1.1D-15, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.178859 1 Sb pz 18 1.110331 1 Sb pz - 19 -0.548725 1 Sb px 16 -0.516827 1 Sb px - 15 -0.382172 1 Sb pz 20 -0.272614 1 Sb py - 17 -0.256766 1 Sb py 13 0.177890 1 Sb px - 12 0.165844 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.715887D-01 - MO Center= -9.6D-15, 2.5D-14, 5.0D-15, r^2= 7.2D+00 + 17 1.201705 1 Sb py 20 1.188916 1 Sb py + 18 -0.506811 1 Sb pz 21 -0.501418 1 Sb pz + 14 -0.423781 1 Sb py 11 0.184503 1 Sb py + 15 0.178727 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.874390D-01 + MO Center= -1.4D-15, 2.5D-14, 6.1D-14, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.261212 1 Sb py 17 1.187897 1 Sb py - 14 -0.408870 1 Sb py 19 -0.404728 1 Sb px - 16 -0.381201 1 Sb px 11 0.177430 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.715887D-01 - MO Center= 7.1D-14, 2.6D-14, 2.4D-14, r^2= 7.2D+00 + 18 1.209625 1 Sb pz 21 1.196752 1 Sb pz + 17 0.506040 1 Sb py 20 0.500654 1 Sb py + 15 -0.426574 1 Sb pz 12 0.185719 1 Sb pz + 14 -0.178455 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.874390D-01 + MO Center= 2.6D-13, 3.0D-14, -2.6D-14, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.140273 1 Sb px 16 1.073987 1 Sb px - 21 0.603948 1 Sb pz 18 0.568840 1 Sb pz - 13 -0.369663 1 Sb px 20 0.316467 1 Sb py - 17 0.298070 1 Sb py 15 -0.195793 1 Sb pz - 10 0.160416 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.934246D-01 - MO Center= 6.1D-16, 1.1D-15, 7.9D-15, r^2= 2.8D+00 + 16 1.303727 1 Sb px 19 1.289853 1 Sb px + 13 -0.459760 1 Sb px 10 0.200167 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.479619D-01 + MO Center= 8.1D-15, 8.9D-16, 3.3D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.437009 1 Sb dyz 36 0.960279 1 Sb dxz - 35 0.525049 1 Sb dxy 32 -0.453412 1 Sb dyz - 30 -0.302992 1 Sb dxz 29 -0.165666 1 Sb dxy - 26 0.152147 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.934246D-01 - MO Center= -3.2D-15, 6.7D-16, -1.1D-16, r^2= 2.8D+00 + 35 1.437311 1 Sb dxy 38 0.815455 1 Sb dyz + 36 0.729417 1 Sb dxz 29 -0.452145 1 Sb dxy + 32 -0.256523 1 Sb dyz 30 -0.229457 1 Sb dxz + 23 0.151688 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 3.479619D-01 + MO Center= -6.1D-16, -5.3D-15, 2.4D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.307694 1 Sb dxy 38 -0.986517 1 Sb dyz - 36 0.761268 1 Sb dxz 29 -0.412610 1 Sb dxy - 32 0.311271 1 Sb dyz 30 -0.240199 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.934246D-01 - MO Center= -1.4D-14, 1.4D-14, -1.2D-14, r^2= 2.8D+00 + 38 1.338327 1 Sb dyz 35 -1.059340 1 Sb dxy + 36 0.591234 1 Sb dxz 32 -0.421006 1 Sb dyz + 29 0.333244 1 Sb dxy 30 -0.185988 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.479619D-01 + MO Center= 8.7D-17, -3.4D-15, -8.6D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.327066 1 Sb dxz 35 -1.130070 1 Sb dxy - 38 -0.473911 1 Sb dyz 30 -0.418722 1 Sb dxz - 29 0.356565 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.934246D-01 - MO Center= 3.1D-15, 3.6D-15, -3.6D-14, r^2= 2.8D+00 + 36 1.543137 1 Sb dxz 38 -0.898216 1 Sb dyz + 30 -0.485435 1 Sb dxz 32 0.282558 1 Sb dyz + 35 -0.273521 1 Sb dxy 24 0.162857 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.479619D-01 + MO Center= 1.4D-15, 4.5D-15, 8.9D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.995849 1 Sb dzz 37 -0.766070 1 Sb dyy - 33 -0.314215 1 Sb dzz 31 0.241714 1 Sb dyy - 34 -0.229779 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.934246D-01 - MO Center= -1.6D-14, 3.7D-15, 9.8D-15, r^2= 2.8D+00 + 37 1.042649 1 Sb dyy 34 -0.540850 1 Sb dxx + 39 -0.501799 1 Sb dzz 31 -0.327993 1 Sb dyy + 28 0.170139 1 Sb dxx 33 0.157854 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 3.479619D-01 + MO Center= 5.5D-15, -7.3D-17, 6.5D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.017252 1 Sb dxx 37 -0.707625 1 Sb dyy - 28 -0.320968 1 Sb dxx 39 -0.309627 1 Sb dzz - 31 0.223273 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.808721D-01 - MO Center= 6.9D-16, -5.4D-16, 1.2D-15, r^2= 4.1D+00 + 39 -0.914234 1 Sb dzz 34 0.891688 1 Sb dxx + 33 0.287597 1 Sb dzz 28 -0.280504 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.210811D-01 + MO Center= 1.2D-15, 4.8D-16, 4.4D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.781143 1 Sb s 34 -2.601195 1 Sb dxx - 37 -2.601195 1 Sb dyy 39 -2.601195 1 Sb dzz - 28 -1.016782 1 Sb dxx 31 -1.016782 1 Sb dyy - 33 -1.016782 1 Sb dzz 5 0.726223 1 Sb s - 4 -0.468587 1 Sb s - + 6 5.634766 1 Sb s 34 -2.568411 1 Sb dxx + 37 -2.568411 1 Sb dyy 39 -2.568411 1 Sb dzz + 28 -1.016103 1 Sb dxx 31 -1.016103 1 Sb dyy + 33 -1.016103 1 Sb dzz 5 0.789918 1 Sb s + 4 -0.484720 1 Sb s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 8 7 9 11 - overlap 1.000 1.000 0.885 0.916 0.880 1.000 0.928 0.787 0.807 0.904 + beta 1 2 4 3 5 6 8 8 9 10 + overlap 1.000 1.000 0.850 0.866 0.721 1.000 0.714 0.640 0.721 0.761 alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 10 13 14 15 16 17 18 21 19 - overlap 0.732 0.686 0.939 0.998 1.000 0.975 0.931 0.939 0.783 0.992 + beta 13 11 14 14 15 16 17 18 21 19 + overlap 0.716 0.834 0.565 0.549 1.000 0.854 0.912 0.804 0.939 0.897 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 27 25 26 28 29 31 - overlap 0.778 0.993 0.994 1.000 0.830 0.975 0.823 1.000 0.718 0.665 + beta 20 22 23 24 27 26 25 28 30 29 + overlap 0.838 0.936 0.936 1.000 0.982 0.902 0.896 1.000 0.967 0.818 alpha 31 32 33 34 35 36 37 38 39 - beta 30 32 34 33 35 36 37 38 39 - overlap 0.911 0.754 0.659 0.904 0.834 0.834 1.000 1.000 1.000 + beta 31 32 32 34 35 36 37 38 39 + overlap 0.840 0.670 0.731 0.775 0.895 0.895 0.999 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7507 (Exact = 3.7500) - - - Task times cpu: 22.5s wall: 22.5s + = 3.7517 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.05E-4 3.08E-4 3.09E-4 5.15E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.33 0.36 0.37 0.37 0.37 0.37 0.37 0.0 0.0 0.0 +dft: xc 6 6 6 0.87 0.94 0.97 0.98 0.98 0.98 0.16 0.0 0.0 0.0 +dft:xcrho 48 63 90 0.16 0.17 0.18 0.16 0.17 0.17 1.94E-3 0.0 0.0 0.0 +dft:tabcd 48 63 90 0.23 0.24 0.25 0.23 0.25 0.26 2.88E-3 0.0 0.0 0.0 +dft:ebf 48 63 90 5.90E-2 6.10E-2 6.30E-2 6.04E-2 6.27E-2 6.57E-2 7.30E-4 0.0 0.0 0.0 +dft:excf 48 63 90 0.11 0.11 0.12 0.11 0.12 0.13 1.49E-3 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.75E-3 3.00E-3 3.36E-3 3.36E-3 3.36E-3 2.58E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.79E-5 4.98E-5 5.32E-5 8.86E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 9.25E-3 1.20E-2 1.14E-2 1.14E-2 1.14E-2 9.48E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 1.20E-2 1.50E-2 1.56E-2 1.56E-2 1.56E-2 2.60E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 0.87 0.94 0.97 0.98 0.98 0.98 0.16 0.0 0.0 0.0 +dft:dgemm 91 91 91 6.00E-3 1.25E-2 1.50E-2 1.51E-2 1.52E-2 1.53E-2 1.68E-4 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.50E-3 1.10E-2 1.29E-2 1.29E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.2 1.3 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F T T F 0.000000 1.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -43131,12 +4269,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -43148,7 +4286,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -43163,7 +4301,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -43172,18 +4310,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.19430000 Hartree-Fock Exchange - 1.00000000 B97 (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -6312.62469178 - + Non-variational initial energy ------------------------------ @@ -43192,445 +4324,7218 @@ set dft:direct F 2-e energy = 2378.755459 HOMO = -0.153665 LUMO = -0.153665 + + Time after variat. SCF: 5.4 + Time prior to 1st pass: 5.4 - Time after variat. SCF: 1499.0 - Time prior to 1st pass: 1499.0 + #quartets = 5.564D+03 #integrals = 5.170D+04 #direct = 0.0% #cached =100.0% - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 + Heap Space remaining (MW): 12.74 12740758 Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.0894704043 -6.32D+03 1.82D-02 6.87D-01 1502.5 - 7.84D-03 6.81D-01 - d= 0,ls=0.0,diis 2 -6315.1086504234 -1.92D-02 4.41D-03 2.69D-03 1506.0 - 4.19D-03 2.29D-03 - d= 0,ls=0.0,diis 3 -6315.1100219589 -1.37D-03 1.59D-03 6.69D-04 1509.4 - 9.36D-04 6.27D-04 - d= 0,ls=0.0,diis 4 -6315.1103709447 -3.49D-04 8.23D-05 3.29D-07 1512.9 - 3.41D-04 1.16D-06 - d= 0,ls=0.0,diis 5 -6315.1103722286 -1.28D-06 7.84D-06 7.66D-09 1516.3 - 9.57D-05 5.67D-08 - d= 0,ls=0.0,diis 6 -6315.1103722861 -5.75D-08 9.59D-07 2.69D-10 1519.8 - 1.01D-06 1.82D-10 + d= 0,ls=0.0,diis 1 -6311.3728544166 -6.31D+03 1.30D-02 5.68D-01 5.8 + 6.19D-03 5.68D-01 + d= 0,ls=0.0,diis 2 -6311.3849650435 -1.21D-02 3.53D-03 1.50D-03 5.9 + 3.98D-03 8.01D-04 + d= 0,ls=0.0,diis 3 -6311.3856777352 -7.13D-04 1.21D-03 3.74D-04 6.0 + 9.49D-04 3.01D-04 + d= 0,ls=0.0,diis 4 -6311.3858804474 -2.03D-04 5.94D-05 2.14D-07 6.1 + 3.16D-05 9.48D-08 + d= 0,ls=0.0,diis 5 -6311.3858806729 -2.25D-07 4.26D-06 8.62D-09 6.2 + 1.59D-05 9.44D-09 + d= 0,ls=0.0,diis 6 -6311.3858806814 -8.51D-09 5.75D-07 2.44D-11 6.3 + 3.37D-07 1.10D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -6315.110372286134 - One electron energy = -8692.605695917900 - Coulomb energy = 2543.514385855131 - Exchange-Corr. energy = -166.019062223365 + Total DFT energy = -6311.385880681391 + One electron energy = -8691.154658305080 + Coulomb energy = 2542.022141543280 + Exchange-Corr. energy = -162.253363919591 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 51.000000060612 - - Total iterative time = 20.7s + Numeric. integr. density = 51.000000087779 + Total iterative time = 0.9s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.960066D+01 - MO Center= 5.0D-17, 1.7D-16, 3.1D-17, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-1.954643D+01 + MO Center= 1.5D-17, 3.0D-16, -1.8D-16, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.954199 1 Sb dyy 27 -0.701330 1 Sb dzz - 22 -0.252869 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.275962D+00 - MO Center= -7.0D-17, -4.4D-16, 4.6D-16, r^2= 2.1D-01 + 27 0.928886 1 Sb dzz 25 -0.664175 1 Sb dyy + 24 -0.411931 1 Sb dxz 22 -0.264710 1 Sb dxx + 23 0.196939 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.247634D+00 + MO Center= 8.0D-16, -3.2D-16, -9.4D-18, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.196137 1 Sb s 3 0.696759 1 Sb s - 2 -0.264723 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.826670D+00 - MO Center= -3.4D-16, 1.5D-16, 2.8D-16, r^2= 2.4D-01 + 4 1.188828 1 Sb s 3 0.697224 1 Sb s + 2 -0.264067 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.795011D+00 + MO Center= 2.5D-17, 4.9D-16, -3.8D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.136066 1 Sb px 10 -0.673181 1 Sb px - 14 -0.200658 1 Sb py 15 -0.199509 1 Sb pz - 7 -0.197241 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.826670D+00 - MO Center= -4.8D-16, 2.3D-16, -3.1D-16, r^2= 2.4D-01 + 15 0.901113 1 Sb pz 14 0.674079 1 Sb py + 12 -0.533939 1 Sb pz 11 -0.399414 1 Sb py + 13 0.321010 1 Sb px 10 -0.190209 1 Sb px + 9 -0.156437 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.795011D+00 + MO Center= 7.8D-17, -1.4D-16, 3.5D-17, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.129197 1 Sb pz 12 -0.669111 1 Sb pz - 14 -0.270087 1 Sb py 9 -0.196048 1 Sb pz - 11 0.160041 1 Sb py 13 0.150599 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.826670D+00 - MO Center= 1.4D-16, 4.8D-17, 1.9D-16, r^2= 2.4D-01 + 13 1.073789 1 Sb px 10 -0.636255 1 Sb px + 15 -0.455000 1 Sb pz 12 0.269602 1 Sb pz + 7 -0.186414 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.795011D+00 + MO Center= 1.4D-16, 1.8D-17, -2.6D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.121384 1 Sb py 11 -0.664482 1 Sb py - 13 0.239557 1 Sb px 15 0.236269 1 Sb pz - 8 -0.194692 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.387631D+00 - MO Center= 2.2D-16, -1.4D-17, -9.8D-17, r^2= 3.5D-01 + 14 0.951664 1 Sb py 15 -0.591950 1 Sb pz + 11 -0.563892 1 Sb py 12 0.350750 1 Sb pz + 13 -0.336696 1 Sb px 10 0.199504 1 Sb px + 8 -0.165212 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.350320D+00 + MO Center= 1.4D-16, 3.1D-17, -3.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.823081 1 Sb dxz 24 -0.671858 1 Sb dxz - 32 -0.184447 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.387631D+00 - MO Center= 1.1D-16, 2.9D-16, -1.9D-16, r^2= 3.5D-01 + 30 1.674674 1 Sb dxz 24 -0.617418 1 Sb dxz + 32 0.570846 1 Sb dyz 29 -0.469429 1 Sb dxy + 26 -0.210459 1 Sb dyz 23 0.173069 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.350320D+00 + MO Center= -4.1D-17, 1.4D-16, 7.9D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.931708 1 Sb dyy 32 0.786546 1 Sb dyz - 28 -0.507746 1 Sb dxx 33 -0.423962 1 Sb dzz - 25 -0.343361 1 Sb dyy 29 0.323283 1 Sb dxy - 26 -0.289865 1 Sb dyz 30 0.212541 1 Sb dxz - 22 0.187119 1 Sb dxx 27 0.156242 1 Sb dzz - - Vector 21 Occ=1.000000D+00 E=-1.387631D+00 - MO Center= 2.8D-16, 6.4D-16, -1.3D-16, r^2= 3.5D-01 + 29 1.750398 1 Sb dxy 23 -0.645336 1 Sb dxy + 30 0.513208 1 Sb dxz 24 -0.189209 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.350320D+00 + MO Center= -6.5D-17, 2.2D-17, -1.5D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.409764 1 Sb dxy 32 -1.143812 1 Sb dyz - 23 -0.519539 1 Sb dxy 26 0.421528 1 Sb dyz - 31 0.163565 1 Sb dyy - - Vector 22 Occ=1.000000D+00 E=-1.387631D+00 - MO Center= -1.8D-16, 3.6D-16, 4.3D-17, r^2= 3.5D-01 + 28 0.974063 1 Sb dxx 31 -0.831413 1 Sb dyy + 22 -0.359117 1 Sb dxx 25 0.306525 1 Sb dyy + 30 0.201096 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.350320D+00 + MO Center= -1.7D-16, 5.1D-16, -4.0D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.191045 1 Sb dyz 29 1.133592 1 Sb dxy - 31 -0.471033 1 Sb dyy 26 -0.438934 1 Sb dyz - 23 -0.417761 1 Sb dxy 28 0.263663 1 Sb dxx - 33 0.207370 1 Sb dzz 25 0.173589 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.387631D+00 - MO Center= 1.3D-16, 1.3D-17, -3.9D-16, r^2= 3.5D-01 + 32 1.442839 1 Sb dyz 33 0.579439 1 Sb dzz + 26 -0.531945 1 Sb dyz 30 -0.457820 1 Sb dxz + 31 -0.391720 1 Sb dyy 27 -0.213627 1 Sb dzz + 28 -0.187719 1 Sb dxx 29 0.183084 1 Sb dxy + 24 0.168789 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.350320D+00 + MO Center= -1.2D-16, -2.3D-16, -3.8D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.946255 1 Sb dzz 28 0.889262 1 Sb dxx - 27 0.348722 1 Sb dzz 22 -0.327719 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-5.089000D-01 - MO Center= -2.2D-15, 4.2D-17, 1.1D-14, r^2= 1.7D+00 + 32 0.975778 1 Sb dyz 33 -0.873785 1 Sb dzz + 31 0.524580 1 Sb dyy 26 -0.359749 1 Sb dyz + 28 0.349205 1 Sb dxx 27 0.322147 1 Sb dzz + 30 -0.236243 1 Sb dxz 29 0.211075 1 Sb dxy + 25 -0.193402 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-4.870466D-01 + MO Center= 1.0D-14, -3.2D-16, -2.7D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.682666 1 Sb s 4 0.506050 1 Sb s - 6 0.374017 1 Sb s 3 0.238843 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.282230D-01 - MO Center= 1.2D-15, 1.2D-15, 2.8D-15, r^2= 2.6D+00 + 5 0.654634 1 Sb s 4 0.487905 1 Sb s + 6 0.431380 1 Sb s 3 0.232623 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.112113D-01 + MO Center= -1.6D-15, 8.0D-15, 3.9D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.774198 1 Sb px 17 -0.441816 1 Sb py - 13 -0.384341 1 Sb px 14 0.219334 1 Sb py - 19 -0.195257 1 Sb px 18 0.175317 1 Sb pz - 10 0.173509 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-2.282230D-01 - MO Center= 8.4D-16, -1.1D-15, 2.7D-15, r^2= 2.6D+00 + 17 0.825287 1 Sb py 14 -0.416824 1 Sb py + 20 -0.262542 1 Sb py 16 -0.242887 1 Sb px + 11 0.188495 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-2.112113D-01 + MO Center= 1.5D-14, 7.6D-15, -3.9D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.783161 1 Sb py 16 0.457870 1 Sb px - 14 -0.388790 1 Sb py 13 -0.227304 1 Sb px - 20 -0.197517 1 Sb py 11 0.175518 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-2.282230D-01 - MO Center= 3.4D-15, 1.7D-15, 2.7D-15, r^2= 2.6D+00 + 16 0.685026 1 Sb px 18 -0.462426 1 Sb pz + 13 -0.345983 1 Sb px 17 0.261768 1 Sb py + 15 0.233556 1 Sb pz 19 -0.217921 1 Sb px + 10 0.156459 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.112113D-01 + MO Center= 1.9D-16, -1.4D-15, -4.9D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.890084 1 Sb pz 15 -0.441871 1 Sb pz - 21 -0.224484 1 Sb pz 12 0.199481 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.067819D-01 - MO Center= -1.0D-13, -1.1D-13, 3.4D-13, r^2= 6.2D+00 + 18 0.725434 1 Sb pz 16 0.472617 1 Sb px + 15 -0.366392 1 Sb pz 13 -0.238702 1 Sb px + 21 -0.230776 1 Sb pz 12 0.165689 1 Sb pz + 19 -0.150350 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.108613D-01 + MO Center= 5.2D-14, 4.6D-13, 1.1D-13, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.927998 1 Sb s 5 -1.906319 1 Sb s - 34 -1.200643 1 Sb dxx 37 -1.200643 1 Sb dyy - 39 -1.200643 1 Sb dzz 28 -0.479354 1 Sb dxx - 31 -0.479354 1 Sb dyy 33 -0.479354 1 Sb dzz - 4 -0.407326 1 Sb s 3 -0.343893 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.366819D-01 - MO Center= 6.9D-14, 1.3D-13, -3.0D-13, r^2= 7.6D+00 + 6 4.999478 1 Sb s 5 -1.912973 1 Sb s + 34 -1.235439 1 Sb dxx 37 -1.235439 1 Sb dyy + 39 -1.235439 1 Sb dzz 28 -0.486444 1 Sb dxx + 31 -0.486444 1 Sb dyy 33 -0.486444 1 Sb dzz + 4 -0.409636 1 Sb s 3 -0.346750 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.442558D-01 + MO Center= -3.2D-14, -4.4D-13, 6.8D-14, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.206230 1 Sb pz 18 1.055512 1 Sb pz - 20 -0.541087 1 Sb py 17 -0.473478 1 Sb py - 15 -0.353952 1 Sb pz 19 -0.279530 1 Sb px - 16 -0.244603 1 Sb px 14 0.158775 1 Sb py - 12 0.153168 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.366819D-01 - MO Center= 5.4D-15, -2.0D-14, -9.4D-15, r^2= 7.6D+00 + 20 1.313423 1 Sb py 17 1.186901 1 Sb py + 14 -0.403588 1 Sb py 21 -0.221314 1 Sb pz + 18 -0.199995 1 Sb pz 11 0.174993 1 Sb py + 19 0.168157 1 Sb px 16 0.151959 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.442558D-01 + MO Center= -2.5D-14, -3.5D-14, -1.9D-13, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.232073 1 Sb py 17 1.078126 1 Sb py - 21 0.494214 1 Sb pz 18 0.432462 1 Sb pz - 14 -0.361535 1 Sb py 19 -0.252291 1 Sb px - 16 -0.220768 1 Sb px 11 0.156450 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.366819D-01 - MO Center= 2.3D-15, 3.1D-15, 3.8D-15, r^2= 7.6D+00 + 21 1.322635 1 Sb pz 18 1.195226 1 Sb pz + 15 -0.406418 1 Sb pz 20 0.211138 1 Sb py + 17 0.190799 1 Sb py 12 0.176220 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.442558D-01 + MO Center= -2.1D-14, -2.1D-14, 2.2D-14, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.297734 1 Sb px 16 1.135583 1 Sb px - 13 -0.380803 1 Sb px 21 0.355900 1 Sb pz - 18 0.311430 1 Sb pz 10 0.164787 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.204456D-01 - MO Center= 3.4D-15, -1.0D-15, 8.3D-16, r^2= 2.8D+00 + 19 1.328784 1 Sb px 16 1.200782 1 Sb px + 13 -0.408308 1 Sb px 20 -0.180769 1 Sb py + 10 0.177040 1 Sb px 17 -0.163356 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.395941D-01 + MO Center= -1.1D-15, 1.7D-16, -1.3D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.755729 1 Sb dxy 29 -0.570111 1 Sb dxy - 38 0.407512 1 Sb dyz 23 0.191844 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.204456D-01 - MO Center= 2.0D-15, -1.9D-17, -6.2D-15, r^2= 2.8D+00 + 38 1.350067 1 Sb dyz 35 1.114210 1 Sb dxy + 32 -0.442105 1 Sb dyz 36 0.444199 1 Sb dxz + 29 -0.364870 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 2.395941D-01 + MO Center= -5.4D-15, 1.1D-15, 4.2D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.620093 1 Sb dyz 36 0.727508 1 Sb dxz - 32 -0.526068 1 Sb dyz 35 -0.328433 1 Sb dxy - 30 -0.236233 1 Sb dxz 26 0.177024 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.204456D-01 - MO Center= 5.7D-15, -2.7D-15, -5.4D-15, r^2= 2.8D+00 + 38 -1.191735 1 Sb dyz 35 1.170046 1 Sb dxy + 36 0.687180 1 Sb dxz 32 0.390257 1 Sb dyz + 29 -0.383154 1 Sb dxy 30 -0.225030 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.395941D-01 + MO Center= -5.8D-15, 4.5D-15, -6.3D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.649055 1 Sb dxz 38 -0.686343 1 Sb dyz - 30 -0.535473 1 Sb dxz 35 0.267197 1 Sb dxy - 32 0.222866 1 Sb dyz 24 0.180188 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.204456D-01 - MO Center= 1.8D-16, 9.9D-16, -2.0D-14, r^2= 2.8D+00 + 36 1.609946 1 Sb dxz 35 -0.806836 1 Sb dxy + 30 -0.527208 1 Sb dxz 29 0.264214 1 Sb dxy + 24 0.177592 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 2.395941D-01 + MO Center= 8.3D-15, -3.5D-15, 1.0D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.042381 1 Sb dzz 34 -0.544499 1 Sb dxx - 37 -0.497881 1 Sb dyy 33 -0.338477 1 Sb dzz - 28 0.176807 1 Sb dxx 31 0.161669 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 2.204456D-01 - MO Center= 8.5D-16, -1.6D-14, 6.6D-16, r^2= 2.8D+00 + 39 0.952654 1 Sb dzz 34 -0.843345 1 Sb dxx + 33 -0.311965 1 Sb dzz 28 0.276170 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 2.395941D-01 + MO Center= 4.1D-15, 1.9D-14, -2.4D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 -0.916184 1 Sb dyy 34 0.889270 1 Sb dxx - 31 0.297498 1 Sb dyy 28 -0.288759 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.399738D-01 - MO Center= 8.4D-15, 8.0D-15, -2.0D-14, r^2= 4.1D+00 + 37 1.036920 1 Sb dyy 34 -0.613124 1 Sb dxx + 39 -0.423797 1 Sb dzz 31 -0.339560 1 Sb dyy + 28 0.200779 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.596639D-01 + MO Center= 6.3D-16, -3.5D-15, -6.4D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.857606 1 Sb s 34 -2.619256 1 Sb dxx - 37 -2.619256 1 Sb dyy 39 -2.619256 1 Sb dzz - 28 -1.029359 1 Sb dxx 31 -1.029359 1 Sb dyy - 33 -1.029359 1 Sb dzz 5 0.717780 1 Sb s - 4 -0.475999 1 Sb s - - + 6 5.806548 1 Sb s 34 -2.612291 1 Sb dxx + 37 -2.612291 1 Sb dyy 39 -2.612291 1 Sb dzz + 28 -1.051203 1 Sb dxx 31 -1.051203 1 Sb dyy + 33 -1.051203 1 Sb dzz 5 0.772012 1 Sb s + 4 -0.517419 1 Sb s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.959803D+01 - MO Center= 5.1D-17, -4.0D-17, 5.5D-17, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-1.954409D+01 + MO Center= -1.2D-16, 4.7D-16, -3.7D-16, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.935735 1 Sb dxx 27 -0.753372 1 Sb dzz - 25 -0.182363 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.269760D+00 - MO Center= -3.1D-17, -1.7D-16, 6.7D-16, r^2= 2.1D-01 + 27 0.953263 1 Sb dzz 25 -0.630429 1 Sb dyy + 23 0.349928 1 Sb dxy 22 -0.322834 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-5.241163D+00 + MO Center= 6.7D-16, -4.1D-16, -3.5D-16, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.186730 1 Sb s 3 0.695960 1 Sb s - 2 -0.264579 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.819895D+00 - MO Center= 2.5D-16, -2.5D-16, 2.9D-16, r^2= 2.4D-01 + 4 1.179775 1 Sb s 3 0.696479 1 Sb s + 2 -0.263986 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.787570D+00 + MO Center= 3.7D-16, 7.8D-17, 6.9D-17, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.109736 1 Sb px 10 -0.657469 1 Sb px - 15 -0.322003 1 Sb pz 7 -0.192631 1 Sb px - 14 0.192771 1 Sb py 12 0.190772 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.819895D+00 - MO Center= -7.5D-17, -3.2D-16, -1.6D-16, r^2= 2.4D-01 + 14 1.093725 1 Sb py 11 -0.647921 1 Sb py + 13 0.391987 1 Sb px 10 -0.232213 1 Sb px + 8 -0.189824 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.787570D+00 + MO Center= 4.8D-16, -2.2D-16, 2.3D-18, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.021644 1 Sb pz 12 -0.605278 1 Sb pz - 14 0.535962 1 Sb py 11 -0.317534 1 Sb py - 13 0.203340 1 Sb px 9 -0.177340 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.819895D+00 - MO Center= -3.9D-16, 1.4D-16, 4.0D-16, r^2= 2.4D-01 + 15 1.114238 1 Sb pz 12 -0.660073 1 Sb pz + 13 0.264528 1 Sb px 14 -0.245491 1 Sb py + 9 -0.193384 1 Sb pz 10 -0.156706 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.787570D+00 + MO Center= -7.2D-17, 2.0D-16, 1.9D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.023691 1 Sb py 11 -0.606491 1 Sb py - 15 -0.474254 1 Sb pz 13 -0.315435 1 Sb px - 12 0.280974 1 Sb pz 10 0.186881 1 Sb px - 8 -0.177695 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.378159D+00 - MO Center= 4.6D-16, -4.4D-17, -9.9D-17, r^2= 3.5D-01 + 13 1.071512 1 Sb px 10 -0.634762 1 Sb px + 14 -0.339508 1 Sb py 15 -0.329186 1 Sb pz + 11 0.201124 1 Sb py 12 0.195009 1 Sb pz + 7 -0.185969 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.338723D+00 + MO Center= 1.1D-16, 2.9D-16, -3.0D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.837523 1 Sb dxz 24 -0.676926 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.378159D+00 - MO Center= 1.3D-16, 6.1D-16, -4.1D-16, r^2= 3.5D-01 + 32 1.653282 1 Sb dyz 30 0.780835 1 Sb dxz + 26 -0.609254 1 Sb dyz 24 -0.287747 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.338723D+00 + MO Center= -1.2D-16, 5.6D-17, 4.3D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.777033 1 Sb dyz 26 -0.654642 1 Sb dyz - 29 -0.483168 1 Sb dxy 23 0.177994 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.378159D+00 - MO Center= -2.1D-16, -7.6D-16, -3.2D-16, r^2= 3.5D-01 + 30 1.666013 1 Sb dxz 32 -0.784250 1 Sb dyz + 24 -0.613946 1 Sb dxz 26 0.289006 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.338723D+00 + MO Center= 3.4D-18, -4.7D-16, 3.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.940654 1 Sb dyy 28 -0.702098 1 Sb dxx - 29 0.705106 1 Sb dxy 25 -0.346528 1 Sb dyy - 22 0.258646 1 Sb dxx 23 -0.259754 1 Sb dxy - 33 -0.238556 1 Sb dzz 30 -0.150911 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.378159D+00 - MO Center= -2.2D-16, 7.2D-16, -6.1D-17, r^2= 3.5D-01 + 29 1.102093 1 Sb dxy 28 0.760892 1 Sb dxx + 31 -0.710689 1 Sb dyy 23 -0.406134 1 Sb dxy + 22 -0.280398 1 Sb dxx 25 0.261897 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.338723D+00 + MO Center= 5.9D-16, 5.5D-16, -6.6D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.632144 1 Sb dxy 23 -0.601266 1 Sb dxy - 32 0.480553 1 Sb dyz 31 -0.402909 1 Sb dyy - 28 0.269337 1 Sb dxx 26 -0.177031 1 Sb dyz - - Vector 23 Occ=1.000000D+00 E=-1.378159D+00 - MO Center= 3.6D-16, 2.2D-16, 6.1D-16, r^2= 3.5D-01 + 29 1.378110 1 Sb dxy 28 -0.695967 1 Sb dxx + 23 -0.507850 1 Sb dxy 33 0.414241 1 Sb dzz + 31 0.281726 1 Sb dyy 22 0.256472 1 Sb dxx + 32 -0.174304 1 Sb dyz 27 -0.152653 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.338723D+00 + MO Center= 4.8D-16, 1.2D-15, 1.3D-15, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.028843 1 Sb dzz 28 -0.749501 1 Sb dxx - 27 -0.379016 1 Sb dzz 31 -0.279342 1 Sb dyy - 22 0.276109 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.177705D-01 - MO Center= -5.2D-15, -2.2D-15, 8.7D-15, r^2= 1.8D+00 + 33 0.977484 1 Sb dzz 31 -0.730301 1 Sb dyy + 29 -0.525882 1 Sb dxy 27 -0.360215 1 Sb dzz + 25 0.269125 1 Sb dyy 28 -0.247183 1 Sb dxx + 23 0.193794 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-3.662447D-01 + MO Center= 1.1D-14, -6.3D-15, -4.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.586133 1 Sb s 5 0.573363 1 Sb s - 6 0.556552 1 Sb s 3 0.234029 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.196880D-01 - MO Center= -4.6D-16, -4.1D-15, -3.3D-15, r^2= 3.2D+00 + 5 0.630538 1 Sb s 6 0.583058 1 Sb s + 4 0.553498 1 Sb s 3 0.237792 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-5.967543D-02 + MO Center= -2.3D-14, 5.9D-16, -7.3D-15, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.457720 1 Sb py 16 0.435985 1 Sb px - 18 -0.420425 1 Sb pz 14 -0.240325 1 Sb py - 20 -0.235424 1 Sb py 13 -0.228913 1 Sb px - 19 -0.224245 1 Sb px 15 0.220744 1 Sb pz - 21 0.216242 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-1.196880D-01 - MO Center= -1.7D-15, 2.4D-16, 3.4D-15, r^2= 3.2D+00 + 16 0.701932 1 Sb px 19 -0.445245 1 Sb px + 13 -0.378554 1 Sb px 10 0.171927 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-5.967543D-02 + MO Center= 4.9D-15, 2.4D-15, -3.4D-15, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.573344 1 Sb px 17 -0.494426 1 Sb py - 13 -0.301034 1 Sb px 19 -0.294895 1 Sb px - 14 0.259598 1 Sb py 20 0.254304 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-1.196880D-01 - MO Center= -1.1D-14, -4.8D-15, 4.0D-15, r^2= 3.2D+00 + 17 0.688288 1 Sb py 20 -0.436591 1 Sb py + 14 -0.371196 1 Sb py 11 0.168585 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-5.967543D-02 + MO Center= 9.6D-15, 5.6D-16, -3.1D-15, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.629621 1 Sb pz 17 0.349833 1 Sb py - 15 -0.330582 1 Sb pz 21 -0.323840 1 Sb pz - 16 0.239878 1 Sb px 14 -0.183679 1 Sb py - 20 -0.179934 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.103826D-01 - MO Center= -6.4D-14, -8.4D-15, 4.5D-14, r^2= 6.0D+00 + 18 0.688524 1 Sb pz 21 -0.436740 1 Sb pz + 15 -0.371323 1 Sb pz 12 0.168643 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.467210D-01 + MO Center= 1.2D-13, -7.7D-14, -2.2D-15, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.846019 1 Sb s 5 -1.946864 1 Sb s - 34 -1.170505 1 Sb dxx 37 -1.170505 1 Sb dyy - 39 -1.170505 1 Sb dzz 28 -0.455838 1 Sb dxx - 31 -0.455838 1 Sb dyy 33 -0.455838 1 Sb dzz - 4 -0.397402 1 Sb s 3 -0.350471 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.812364D-01 - MO Center= 2.0D-15, -1.6D-14, -4.9D-14, r^2= 7.0D+00 + 6 5.183946 1 Sb s 5 -1.865790 1 Sb s + 34 -1.322723 1 Sb dxx 37 -1.322723 1 Sb dyy + 39 -1.322723 1 Sb dzz 28 -0.548568 1 Sb dxx + 31 -0.548568 1 Sb dyy 33 -0.548568 1 Sb dzz + 4 -0.481869 1 Sb s 3 -0.351219 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.889372D-01 + MO Center= -7.3D-14, 1.0D-13, -1.9D-14, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.234471 1 Sb pz 18 1.205944 1 Sb pz - 20 0.435478 1 Sb py 17 0.425414 1 Sb py - 15 -0.420321 1 Sb pz 12 0.182729 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.812364D-01 - MO Center= -2.1D-15, 4.7D-14, -1.3D-14, r^2= 7.0D+00 + 17 1.096725 1 Sb py 20 1.081012 1 Sb py + 16 -0.697438 1 Sb px 19 -0.687446 1 Sb px + 14 -0.387344 1 Sb py 13 0.246323 1 Sb px + 18 -0.197886 1 Sb pz 21 -0.195051 1 Sb pz + 11 0.168669 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.889372D-01 + MO Center= -1.8D-14, -1.4D-14, -2.0D-14, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.213376 1 Sb py 17 1.185335 1 Sb py - 14 -0.413139 1 Sb py 21 -0.400533 1 Sb pz - 18 -0.391277 1 Sb pz 19 0.305318 1 Sb px - 16 0.298262 1 Sb px 11 0.179606 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.812364D-01 - MO Center= 6.1D-14, -8.2D-15, 1.5D-14, r^2= 7.0D+00 + 18 0.891898 1 Sb pz 21 0.879120 1 Sb pz + 16 0.734061 1 Sb px 19 0.723545 1 Sb px + 17 0.627739 1 Sb py 20 0.618745 1 Sb py + 15 -0.315002 1 Sb pz 13 -0.259257 1 Sb px + 14 -0.221706 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.889372D-01 + MO Center= -3.7D-14, -1.5D-14, 4.2D-14, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.272927 1 Sb px 16 1.243510 1 Sb px - 13 -0.433415 1 Sb px 20 -0.252992 1 Sb py - 17 -0.247145 1 Sb py 21 0.203911 1 Sb pz - 18 0.199199 1 Sb pz 10 0.188421 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.731224D-01 - MO Center= 1.3D-14, 5.7D-15, -2.7D-15, r^2= 2.8D+00 + 18 0.945380 1 Sb pz 21 0.931836 1 Sb pz + 16 -0.838521 1 Sb px 19 -0.826508 1 Sb px + 17 -0.362660 1 Sb py 20 -0.357465 1 Sb py + 15 -0.333891 1 Sb pz 13 0.296151 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.489592D-01 + MO Center= -6.7D-15, -7.4D-15, 1.3D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.512533 1 Sb dxy 36 -0.979338 1 Sb dxz - 29 -0.476025 1 Sb dxy 30 0.308218 1 Sb dxz - 23 0.159681 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.731224D-01 - MO Center= 2.1D-15, -5.8D-17, 9.1D-15, r^2= 2.8D+00 + 38 1.554311 1 Sb dyz 36 0.779854 1 Sb dxz + 32 -0.489226 1 Sb dyz 35 -0.488683 1 Sb dxy + 30 -0.245463 1 Sb dxz 26 0.164142 1 Sb dyz + 29 0.153815 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 3.489592D-01 + MO Center= -6.0D-15, 1.5D-15, -2.2D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.578507 1 Sb dyz 36 0.791461 1 Sb dxz - 32 -0.496788 1 Sb dyz 35 0.380459 1 Sb dxy - 30 -0.249089 1 Sb dxz 26 0.166646 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.731224D-01 - MO Center= 1.2D-14, 2.3D-15, -1.2D-14, r^2= 2.8D+00 + 35 1.686669 1 Sb dxy 38 0.620843 1 Sb dyz + 29 -0.530887 1 Sb dxy 32 -0.195413 1 Sb dyz + 36 -0.180463 1 Sb dxz 23 0.178120 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 3.489592D-01 + MO Center= -7.8D-15, 4.3D-15, 2.3D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.295125 1 Sb dxz 35 0.911226 1 Sb dxy - 38 -0.869010 1 Sb dyz 30 -0.407602 1 Sb dxz - 29 -0.286781 1 Sb dxy 32 0.273495 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.731224D-01 - MO Center= -4.3D-15, -1.6D-15, -8.4D-15, r^2= 2.8D+00 + 36 1.619298 1 Sb dxz 38 -0.679366 1 Sb dyz + 30 -0.509681 1 Sb dxz 35 0.423321 1 Sb dxy + 32 0.213834 1 Sb dyz 24 0.171005 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.489592D-01 + MO Center= 1.3D-15, 5.3D-16, 1.9D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.042738 1 Sb dzz 37 -0.536818 1 Sb dyy - 34 -0.505920 1 Sb dxx 33 -0.328171 1 Sb dzz - 31 0.168948 1 Sb dyy 28 0.159223 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.731224D-01 - MO Center= 7.9D-15, -1.0D-14, 2.8D-17, r^2= 2.8D+00 + 39 1.032417 1 Sb dzz 37 -0.643890 1 Sb dyy + 34 -0.388527 1 Sb dxx 33 -0.324958 1 Sb dzz + 31 0.202667 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 3.489592D-01 + MO Center= 2.0D-14, 6.2D-15, -2.5D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.911956 1 Sb dxx 37 -0.894111 1 Sb dyy - 28 -0.287011 1 Sb dxx 31 0.281395 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.773100D-01 - MO Center= -8.8D-15, 6.4D-16, 1.7D-15, r^2= 4.2D+00 + 34 0.967817 1 Sb dxx 37 -0.820382 1 Sb dyy + 28 -0.304625 1 Sb dxx 31 0.258219 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 8.229791D-01 + MO Center= -2.3D-16, -3.3D-16, -8.4D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.898687 1 Sb s 34 -2.629140 1 Sb dxx - 37 -2.629140 1 Sb dyy 39 -2.629140 1 Sb dzz - 28 -1.029184 1 Sb dxx 31 -1.029184 1 Sb dyy - 33 -1.029184 1 Sb dzz 5 0.690201 1 Sb s - 4 -0.475451 1 Sb s + 6 5.634425 1 Sb s 34 -2.569301 1 Sb dxx + 37 -2.569301 1 Sb dyy 39 -2.569301 1 Sb dzz + 28 -1.020925 1 Sb dxx 31 -1.020925 1 Sb dyy + 33 -1.020925 1 Sb dzz 5 0.796576 1 Sb s + 4 -0.492836 1 Sb s + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 9 8 11 + overlap 1.000 1.000 0.912 0.989 0.903 1.000 0.974 0.921 0.945 0.663 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 12 14 15 16 18 17 20 22 + overlap 0.694 0.805 0.861 0.978 1.000 0.727 0.925 0.717 0.694 0.784 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 20 23 24 26 25 27 28 29 30 + overlap 0.827 0.585 0.792 1.000 0.961 0.819 0.829 1.000 0.768 0.775 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 33 34 34 35 36 37 38 39 + overlap 0.625 0.808 0.741 0.666 0.847 0.847 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7516 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.05E-4 3.06E-4 3.07E-4 5.12E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.35 0.36 0.37 0.37 0.37 0.37 0.37 0.0 0.0 0.0 +dft: xc 6 6 6 0.86 0.91 0.93 0.94 0.94 0.94 0.16 0.0 0.0 0.0 +dft:xcrho 54 63 72 0.15 0.17 0.18 0.16 0.17 0.18 2.48E-3 0.0 0.0 0.0 +dft:tabcd 54 63 72 0.22 0.24 0.25 0.24 0.25 0.25 3.42E-3 0.0 0.0 0.0 +dft:ebf 54 63 72 5.20E-2 6.02E-2 6.50E-2 6.38E-2 6.48E-2 6.53E-2 9.06E-4 0.0 0.0 0.0 +dft:excf 54 63 72 0.10 0.11 0.12 0.11 0.12 0.12 1.67E-3 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.50E-3 3.00E-3 3.35E-3 3.35E-3 3.35E-3 2.58E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.79E-5 5.04E-5 5.39E-5 8.98E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.92E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 5.00E-3 6.00E-3 6.27E-3 6.27E-3 6.28E-3 1.05E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 0.87 0.92 0.94 0.94 0.94 0.94 0.16 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 5.50E-3 6.00E-3 5.69E-3 5.85E-3 5.96E-3 6.55E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 1.05E-2 1.30E-2 1.30E-2 1.30E-2 1.31E-2 1.31E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s + + + Task times cpu: 1.4s wall: 1.4s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 1.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + mPW91 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 6.7 + Time prior to 1st pass: 6.7 + + #quartets = 5.564D+03 #integrals = 5.170D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.74 12740758 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6312.7634261180 -6.31D+03 1.56D-02 8.14D-01 7.1 + 8.09D-03 8.17D-01 + d= 0,ls=0.0,diis 2 -6312.7768008430 -1.34D-02 7.74D-03 3.10D-03 7.2 + 5.50D-03 1.51D-03 + d= 0,ls=0.0,diis 3 -6312.7781663324 -1.37D-03 2.84D-03 1.65D-03 7.2 + 2.13D-03 1.08D-03 + d= 0,ls=0.0,diis 4 -6312.7792342318 -1.07D-03 1.77D-04 2.88D-06 7.3 + 1.44D-04 1.36D-06 + d= 0,ls=0.0,diis 5 -6312.7792371174 -2.89D-06 9.35D-06 8.90D-09 7.4 + 7.40D-06 2.98D-09 + d= 0,ls=0.0,diis 6 -6312.7792371258 -8.42D-09 5.82D-08 3.43D-13 7.5 + 9.35D-08 9.49D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6312.779237125840 + One electron energy = -8691.055615931267 + Coulomb energy = 2541.912418070123 + Exchange-Corr. energy = -163.636039264696 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000091962 + + Total iterative time = 0.8s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.922632D+01 + MO Center= -3.7D-18, 2.1D-16, 1.5D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.968528 1 Sb dzz 25 -0.511776 1 Sb dyy + 22 -0.456752 1 Sb dxx 24 -0.287146 1 Sb dxz + 23 -0.227662 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.030390D+00 + MO Center= -5.6D-16, -4.4D-16, 1.1D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.198176 1 Sb s 3 0.695332 1 Sb s + 2 -0.265694 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.622452D+00 + MO Center= -7.3D-17, 7.5D-16, 9.0D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.005070 1 Sb py 11 -0.596340 1 Sb py + 15 -0.598410 1 Sb pz 12 0.355055 1 Sb pz + 8 -0.174774 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.622452D+00 + MO Center= 1.0D-16, -2.3D-16, 5.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.914817 1 Sb px 15 0.614470 1 Sb pz + 10 -0.542789 1 Sb px 14 0.393332 1 Sb py + 12 -0.364584 1 Sb pz 11 -0.233376 1 Sb py + 7 -0.159080 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.622452D+00 + MO Center= 9.0D-17, -4.5D-16, 2.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.795930 1 Sb pz 13 0.728952 1 Sb px + 12 0.472250 1 Sb pz 14 -0.451991 1 Sb py + 10 -0.432510 1 Sb px 11 0.268180 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.263115D+00 + MO Center= 1.3D-17, -4.5D-16, -3.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.949448 1 Sb dxx 32 -0.702602 1 Sb dyz + 31 -0.476047 1 Sb dyy 33 -0.473401 1 Sb dzz + 29 -0.413079 1 Sb dxy 22 -0.350728 1 Sb dxx + 26 0.259542 1 Sb dyz 25 0.175853 1 Sb dyy + 27 0.174875 1 Sb dzz 23 0.152592 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.263115D+00 + MO Center= 1.0D-16, 1.5D-16, -5.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.928072 1 Sb dyy 33 -0.788623 1 Sb dzz + 32 -0.493235 1 Sb dyz 25 -0.342831 1 Sb dyy + 30 0.335375 1 Sb dxz 27 0.291319 1 Sb dzz + 26 0.182202 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.263115D+00 + MO Center= 9.5D-16, -4.3D-17, -3.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.262321 1 Sb dxy 32 -1.100048 1 Sb dyz + 30 0.621385 1 Sb dxz 23 -0.466304 1 Sb dxy + 26 0.406360 1 Sb dyz 33 0.244068 1 Sb dzz + 24 -0.229541 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.263115D+00 + MO Center= 6.3D-16, 4.0D-16, -7.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.683513 1 Sb dxz 32 0.636362 1 Sb dyz + 24 -0.621893 1 Sb dxz 29 -0.297477 1 Sb dxy + 26 -0.235073 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.263115D+00 + MO Center= 1.4D-15, 1.6D-15, 2.9D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.228232 1 Sb dxy 32 1.009275 1 Sb dyz + 33 -0.466050 1 Sb dzz 23 -0.453711 1 Sb dxy + 28 0.430508 1 Sb dxx 26 -0.372828 1 Sb dyz + 30 -0.189295 1 Sb dxz 27 0.172160 1 Sb dzz + 22 -0.159031 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-4.363650D-01 + MO Center= -6.7D-15, -4.0D-15, 2.1D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.662636 1 Sb s 4 0.517899 1 Sb s + 6 0.429069 1 Sb s 3 0.237688 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.820745D-01 + MO Center= -9.7D-15, 1.9D-15, 6.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.640554 1 Sb py 16 0.551105 1 Sb px + 14 -0.324248 1 Sb py 13 -0.278969 1 Sb px + 20 -0.210005 1 Sb py 19 -0.180679 1 Sb px + 18 -0.165576 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-1.820745D-01 + MO Center= 6.0D-15, -6.3D-15, 8.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.645920 1 Sb px 17 -0.567565 1 Sb py + 13 -0.326964 1 Sb px 14 0.287301 1 Sb py + 19 -0.211764 1 Sb px 20 0.186076 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-1.820745D-01 + MO Center= -2.5D-15, -3.9D-16, 1.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.843758 1 Sb pz 15 -0.427110 1 Sb pz + 21 -0.276625 1 Sb pz 12 0.193490 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 8.230905D-02 + MO Center= -5.5D-14, 5.4D-14, 1.0D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.916980 1 Sb s 5 -1.914255 1 Sb s + 34 -1.197149 1 Sb dxx 37 -1.197149 1 Sb dyy + 39 -1.197149 1 Sb dzz 28 -0.476033 1 Sb dxx + 31 -0.476033 1 Sb dyy 33 -0.476033 1 Sb dzz + 4 -0.407665 1 Sb s 3 -0.345655 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.177687D-01 + MO Center= 1.1D-14, -2.1D-14, 7.3D-15, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.247186 1 Sb py 17 1.132073 1 Sb py + 14 -0.385773 1 Sb py 21 -0.362566 1 Sb pz + 19 -0.334333 1 Sb px 18 -0.329102 1 Sb pz + 16 -0.303474 1 Sb px 11 0.167597 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.177687D-01 + MO Center= 7.1D-14, 8.9D-15, -2.4D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.258547 1 Sb px 16 1.142386 1 Sb px + 21 -0.408638 1 Sb pz 13 -0.389287 1 Sb px + 18 -0.370921 1 Sb pz 20 0.218584 1 Sb py + 17 0.198409 1 Sb py 10 0.169124 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.177687D-01 + MO Center= -3.0D-14, -3.9D-14, -1.0D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.224854 1 Sb pz 18 1.111802 1 Sb pz + 20 0.442101 1 Sb py 17 0.401296 1 Sb py + 15 -0.378865 1 Sb pz 19 0.320914 1 Sb px + 16 0.291294 1 Sb px 12 0.164596 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.088468D-01 + MO Center= 7.8D-15, -1.1D-14, 7.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.022645 1 Sb dxx 37 -0.665645 1 Sb dyy + 39 -0.357000 1 Sb dzz 28 -0.336345 1 Sb dxx + 31 0.218928 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 2.088468D-01 + MO Center= 6.1D-16, 3.5D-18, -4.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.970384 1 Sb dzz 37 -0.802136 1 Sb dyy + 33 -0.319156 1 Sb dzz 31 0.263820 1 Sb dyy + 34 -0.168248 1 Sb dxx + + Vector 34 Occ=0.000000D+00 E= 2.088468D-01 + MO Center= 1.0D-15, 5.4D-15, -7.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.766214 1 Sb dyz 32 -0.580902 1 Sb dyz + 36 0.341649 1 Sb dxz 26 0.196121 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.088468D-01 + MO Center= 6.4D-16, 5.5D-15, 2.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.660143 1 Sb dxy 36 0.688991 1 Sb dxz + 29 -0.546016 1 Sb dxy 30 -0.226607 1 Sb dxz + 23 0.184342 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.088468D-01 + MO Center= 5.9D-15, 2.7D-15, -8.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.633227 1 Sb dxz 35 -0.685171 1 Sb dxy + 30 -0.537163 1 Sb dxz 38 -0.323218 1 Sb dyz + 29 0.225351 1 Sb dxy 24 0.181354 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 7.130579D-01 + MO Center= -2.0D-15, 3.1D-15, 1.9D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.854816 1 Sb s 34 -2.616574 1 Sb dxx + 37 -2.616574 1 Sb dyy 39 -2.616574 1 Sb dzz + 28 -1.018598 1 Sb dxx 31 -1.018598 1 Sb dyy + 33 -1.018598 1 Sb dzz 5 0.703796 1 Sb s + 4 -0.457697 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.922414D+01 + MO Center= -1.2D-18, -3.8D-16, 3.8D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 -0.883198 1 Sb dzz 25 0.812623 1 Sb dyy + 24 -0.179792 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.025007D+00 + MO Center= -5.2D-16, -6.2D-16, 8.1D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.192769 1 Sb s 3 0.694959 1 Sb s + 2 -0.265725 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.616517D+00 + MO Center= -1.6D-16, 5.2D-17, 7.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.074397 1 Sb py 11 -0.637272 1 Sb py + 13 -0.441943 1 Sb px 10 0.262135 1 Sb px + 8 -0.186757 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.616517D+00 + MO Center= -2.7D-18, -1.4D-16, -4.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.104680 1 Sb pz 12 -0.655234 1 Sb pz + 13 -0.281210 1 Sb px 14 -0.269493 1 Sb py + 9 -0.192021 1 Sb pz 10 0.166798 1 Sb px + 11 0.159848 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.616517D+00 + MO Center= 1.3D-16, -1.1D-16, 8.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.047679 1 Sb px 10 -0.621424 1 Sb px + 14 0.380878 1 Sb py 15 0.359617 1 Sb pz + 11 -0.225915 1 Sb py 12 -0.213305 1 Sb pz + 7 -0.182112 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.251281D+00 + MO Center= -3.3D-16, 2.8D-16, -7.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.004687 1 Sb dyy 28 -0.792185 1 Sb dxx + 25 -0.370987 1 Sb dyy 22 0.292519 1 Sb dxx + 33 -0.212502 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.251281D+00 + MO Center= -7.9D-17, -1.3D-17, 4.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.817741 1 Sb dxz 24 -0.671212 1 Sb dxz + 32 0.275696 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.251281D+00 + MO Center= 3.6D-16, -4.8D-16, -1.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.437860 1 Sb dxy 33 0.622261 1 Sb dzz + 23 -0.530938 1 Sb dxy 28 -0.430932 1 Sb dxx + 32 0.306118 1 Sb dyz 27 -0.229774 1 Sb dzz + 31 -0.191329 1 Sb dyy 22 0.159124 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.251281D+00 + MO Center= 7.2D-16, 4.9D-16, 1.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.131841 1 Sb dxy 33 -0.824953 1 Sb dzz + 28 0.537059 1 Sb dxx 23 -0.417939 1 Sb dxy + 27 0.304619 1 Sb dzz 31 0.287893 1 Sb dyy + 22 -0.198312 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.251281D+00 + MO Center= 3.2D-17, 6.6D-17, -4.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.789544 1 Sb dyz 26 -0.660800 1 Sb dyz + 30 -0.252438 1 Sb dxz 29 -0.199530 1 Sb dxy + 28 0.159080 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-3.519615D-01 + MO Center= -8.0D-15, -4.1D-15, 2.5D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.652828 1 Sb s 4 0.571472 1 Sb s + 6 0.543725 1 Sb s 3 0.243285 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-9.378138D-02 + MO Center= -1.9D-14, 2.4D-15, 1.4D-14, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.786756 1 Sb px 13 -0.407101 1 Sb px + 19 -0.351278 1 Sb px 10 0.184548 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-9.378138D-02 + MO Center= -4.6D-15, 3.2D-15, 1.3D-14, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.780874 1 Sb py 14 -0.404058 1 Sb py + 20 -0.348652 1 Sb py 11 0.183168 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-9.378138D-02 + MO Center= -1.6D-15, -6.4D-16, -2.7D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.785031 1 Sb pz 15 -0.406209 1 Sb pz + 21 -0.350508 1 Sb pz 12 0.184143 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.279801D-01 + MO Center= 4.2D-14, 2.8D-15, 2.6D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.096234 1 Sb s 5 -1.861524 1 Sb s + 34 -1.281012 1 Sb dxx 37 -1.281012 1 Sb dyy + 39 -1.281012 1 Sb dzz 28 -0.541798 1 Sb dxx + 31 -0.541798 1 Sb dyy 33 -0.541798 1 Sb dzz + 4 -0.486207 1 Sb s 3 -0.349798 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.613542D-01 + MO Center= -1.8D-14, 1.2D-13, -9.3D-14, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.053332 1 Sb py 17 1.004222 1 Sb py + 21 -0.784920 1 Sb pz 18 -0.748324 1 Sb pz + 14 -0.347230 1 Sb py 15 0.258748 1 Sb pz + 19 -0.164726 1 Sb px 16 -0.157046 1 Sb px + 11 0.151016 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.613542D-01 + MO Center= 8.1D-14, -8.9D-14, -1.4D-13, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.984169 1 Sb pz 18 0.938283 1 Sb pz + 20 0.637218 1 Sb py 19 -0.614904 1 Sb px + 17 0.607509 1 Sb py 16 -0.586235 1 Sb px + 15 -0.324430 1 Sb pz 14 -0.210058 1 Sb py + 13 0.202702 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.613542D-01 + MO Center= -9.9D-14, -4.6D-14, -3.9D-14, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.160819 1 Sb px 16 1.106698 1 Sb px + 20 0.487018 1 Sb py 17 0.464312 1 Sb py + 21 0.409946 1 Sb pz 18 0.390832 1 Sb pz + 13 -0.382663 1 Sb px 10 0.166426 1 Sb px + 14 -0.160545 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.078353D-01 + MO Center= 3.5D-15, 2.3D-15, -6.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.601569 1 Sb dxz 35 -0.726042 1 Sb dxy + 30 -0.510170 1 Sb dxz 29 0.231276 1 Sb dxy + 39 -0.228328 1 Sb dzz 34 0.173292 1 Sb dxx + 24 0.171697 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.078353D-01 + MO Center= 3.4D-14, 5.3D-17, -1.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.946018 1 Sb dxx 39 -0.731952 1 Sb dzz + 38 -0.400258 1 Sb dyz 36 -0.385150 1 Sb dxz + 28 -0.301349 1 Sb dxx 33 0.233159 1 Sb dzz + 37 -0.214066 1 Sb dyy + + Vector 34 Occ=0.000000D+00 E= 3.078353D-01 + MO Center= -1.2D-14, 4.2D-16, -7.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.002993 1 Sb dyy 39 -0.628710 1 Sb dzz + 38 -0.394598 1 Sb dyz 34 -0.374282 1 Sb dxx + 31 -0.319497 1 Sb dyy 33 0.200272 1 Sb dzz + 36 -0.150934 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.078353D-01 + MO Center= -2.4D-15, 8.3D-15, -7.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.712295 1 Sb dyz 32 -0.545442 1 Sb dyz + 39 -0.309658 1 Sb dzz 26 0.183567 1 Sb dyz + 37 0.179940 1 Sb dyy 36 -0.173375 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 3.078353D-01 + MO Center= 3.9D-15, -2.1D-15, -1.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.650085 1 Sb dxy 36 0.704517 1 Sb dxz + 29 -0.525625 1 Sb dxy 30 -0.224420 1 Sb dxz + 23 0.176898 1 Sb dxy + + Vector 37 Occ=0.000000D+00 E= 7.767434D-01 + MO Center= -1.3D-15, 1.4D-16, -2.0D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.697274 1 Sb s 34 -2.576550 1 Sb dxx + 37 -2.576550 1 Sb dyy 39 -2.576550 1 Sb dzz + 28 -0.986911 1 Sb dxx 31 -0.986911 1 Sb dyy + 33 -0.986911 1 Sb dzz 5 0.722664 1 Sb s + 4 -0.428015 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 9 8 12 + overlap 1.000 1.000 0.873 0.792 0.791 1.000 0.835 0.896 0.782 0.633 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 10 13 14 15 16 18 17 19 19 + overlap 0.725 0.630 0.675 0.872 1.000 0.732 0.970 0.702 0.688 0.690 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 23 20 22 24 26 25 27 28 29 31 + overlap 0.729 0.949 0.757 1.000 0.777 0.820 0.941 1.000 0.930 0.787 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 33 34 35 36 32 37 38 39 + overlap 0.725 0.834 0.816 0.888 0.977 0.972 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7512 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 3.12E-4 3.14E-4 3.17E-4 5.28E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.32 0.35 0.37 0.38 0.38 0.38 0.38 0.0 0.0 0.0 +dft: xc 6 6 6 0.81 0.84 0.85 0.85 0.85 0.85 0.14 0.0 0.0 0.0 +dft:xcrho 42 63 72 0.17 0.18 0.18 0.17 0.18 0.18 2.51E-3 0.0 0.0 0.0 +dft:tabcd 42 63 72 0.24 0.25 0.25 0.24 0.25 0.25 3.53E-3 0.0 0.0 0.0 +dft:ebf 42 63 72 6.10E-2 6.17E-2 6.20E-2 6.16E-2 6.32E-2 6.56E-2 9.11E-4 0.0 0.0 0.0 +dft:excf 42 63 72 1.70E-2 1.87E-2 2.20E-2 1.71E-2 1.78E-2 1.86E-2 2.59E-4 0.0 0.0 0.0 +dft:diag 13 13 13 4.00E-3 4.00E-3 4.00E-3 3.31E-3 3.31E-3 3.31E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.70E-5 4.93E-5 5.22E-5 8.70E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.93E-3 1.93E-3 1.94E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 6.00E-3 7.00E-3 6.14E-3 6.14E-3 6.15E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 0.81 0.84 0.85 0.85 0.85 0.85 0.14 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 5.25E-3 6.00E-3 5.68E-3 5.79E-3 5.83E-3 6.40E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.00E-3 1.07E-2 1.30E-2 1.30E-2 1.30E-2 1.30E-2 1.30E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.2 1.2 1.2 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.2 1.2 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 1.2s wall: 1.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.051510 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F T F 0.000000 1.431690 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.052 local + OPTX Exchange Functional 1.432 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 8.0 + Time prior to 1st pass: 8.0 + + #quartets = 5.564D+03 #integrals = 5.170D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.74 12740758 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6314.6981179824 -6.31D+03 1.88D-02 1.01D+00 8.3 + 1.04D-02 1.01D+00 + d= 0,ls=0.0,diis 2 -6314.7135945941 -1.55D-02 8.73D-03 5.32D-03 8.4 + 8.39D-03 3.26D-03 + d= 0,ls=0.0,diis 3 -6314.7156495723 -2.05D-03 3.32D-03 2.37D-03 8.5 + 3.14D-03 1.74D-03 + d= 0,ls=0.0,diis 4 -6314.7170921901 -1.44D-03 1.16D-04 9.64D-07 8.6 + 6.34D-05 6.06D-07 + d= 0,ls=0.0,diis 5 -6314.7170931622 -9.72D-07 9.65D-06 1.48D-08 8.7 + 1.44D-05 7.47D-09 + d= 0,ls=0.0,diis 6 -6314.7170931746 -1.24D-08 2.65D-07 5.67D-12 8.8 + 3.99D-07 2.71D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6314.717093174567 + One electron energy = -8692.730202201426 + Coulomb energy = 2543.645491620189 + Exchange-Corr. energy = -165.632382593329 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000077251 + + Total iterative time = 0.9s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.933472D+01 + MO Center= 1.2D-16, 2.8D-16, -3.0D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.964448 1 Sb dzz 25 -0.674606 1 Sb dyy + 22 -0.289841 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-5.063921D+00 + MO Center= 7.2D-16, -4.4D-16, 3.0D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.205837 1 Sb s 3 0.694361 1 Sb s + 2 -0.265767 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.653571D+00 + MO Center= 6.6D-16, -2.9D-17, 1.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.141516 1 Sb py 11 -0.675928 1 Sb py + 15 0.239156 1 Sb pz 8 -0.197926 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.653571D+00 + MO Center= -2.9D-17, -3.2D-16, 3.1D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.088440 1 Sb pz 12 -0.644500 1 Sb pz + 13 0.345691 1 Sb px 14 -0.262078 1 Sb py + 10 -0.204695 1 Sb px 9 -0.188723 1 Sb pz + 11 0.155185 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.653571D+00 + MO Center= -3.4D-16, -1.8D-16, 4.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.113890 1 Sb px 10 -0.659570 1 Sb px + 15 -0.361928 1 Sb pz 12 0.214309 1 Sb pz + 7 -0.193136 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.287153D+00 + MO Center= -1.0D-16, 5.1D-16, 1.1D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.694861 1 Sb dyz 26 -0.623830 1 Sb dyz + 29 -0.366320 1 Sb dxy 33 0.328804 1 Sb dzz + 28 -0.265185 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.287153D+00 + MO Center= -2.5D-17, -4.9D-17, -5.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.973930 1 Sb dzz 28 -0.678876 1 Sb dxx + 32 -0.589736 1 Sb dyz 27 -0.358476 1 Sb dzz + 31 -0.295054 1 Sb dyy 22 0.249875 1 Sb dxx + 26 0.217065 1 Sb dyz 30 -0.191431 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.287153D+00 + MO Center= -7.2D-16, 3.2D-16, -1.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.779291 1 Sb dxy 23 -0.654906 1 Sb dxy + 32 0.384423 1 Sb dyz 30 -0.211449 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.287153D+00 + MO Center= 1.7D-16, 2.0D-16, -1.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.000772 1 Sb dyy 28 -0.769558 1 Sb dxx + 25 -0.368356 1 Sb dyy 22 0.283253 1 Sb dxx + 33 -0.231213 1 Sb dzz 30 0.225914 1 Sb dxz + 29 0.180526 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.287153D+00 + MO Center= 3.0D-16, 5.3D-17, 1.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.799809 1 Sb dxz 24 -0.662458 1 Sb dxz + 29 0.211459 1 Sb dxy 31 -0.163769 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-4.393382D-01 + MO Center= 1.1D-14, -7.6D-15, 4.0D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.664015 1 Sb s 4 0.521806 1 Sb s + 6 0.369094 1 Sb s 3 0.237149 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.854186D-01 + MO Center= -1.1D-14, 1.2D-14, -1.8D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.692460 1 Sb py 16 0.477294 1 Sb px + 14 -0.345870 1 Sb py 18 0.266837 1 Sb pz + 13 -0.238399 1 Sb px 20 -0.203016 1 Sb py + 11 0.156110 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-1.854186D-01 + MO Center= -1.3D-15, 4.6D-15, 1.8D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.727479 1 Sb px 17 -0.499255 1 Sb py + 13 -0.363361 1 Sb px 14 0.249368 1 Sb py + 19 -0.213283 1 Sb px 10 0.164005 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-1.854186D-01 + MO Center= 1.0D-14, -1.5D-15, -4.4D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.840999 1 Sb pz 15 -0.420062 1 Sb pz + 21 -0.246565 1 Sb pz 17 -0.223061 1 Sb py + 12 0.189598 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 9.456814D-02 + MO Center= 1.8D-13, 2.1D-13, 1.1D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.909257 1 Sb s 5 -1.907307 1 Sb s + 34 -1.193647 1 Sb dxx 37 -1.193647 1 Sb dyy + 39 -1.193647 1 Sb dzz 28 -0.481053 1 Sb dxx + 31 -0.481053 1 Sb dyy 33 -0.481053 1 Sb dzz + 4 -0.416727 1 Sb s 3 -0.345019 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.225090D-01 + MO Center= -1.4D-13, 2.9D-14, -2.9D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.286043 1 Sb px 16 1.148573 1 Sb px + 13 -0.387248 1 Sb px 21 0.307776 1 Sb pz + 18 0.274876 1 Sb pz 20 -0.250692 1 Sb py + 17 -0.223895 1 Sb py 10 0.167606 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.225090D-01 + MO Center= -7.8D-15, 2.8D-15, 1.6D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.310108 1 Sb pz 18 1.170066 1 Sb pz + 15 -0.394494 1 Sb pz 19 -0.298278 1 Sb px + 16 -0.266394 1 Sb px 12 0.170742 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.225090D-01 + MO Center= -5.6D-14, -2.2D-13, 3.2D-15, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.320040 1 Sb py 17 1.178937 1 Sb py + 14 -0.397485 1 Sb py 19 0.261921 1 Sb px + 16 0.233923 1 Sb px 11 0.172037 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.013240D-01 + MO Center= -5.1D-15, -2.2D-14, 1.5D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.033260 1 Sb dzz 37 -0.562843 1 Sb dyy + 34 -0.470417 1 Sb dxx 33 -0.335093 1 Sb dzz + 31 0.182534 1 Sb dyy 38 0.168249 1 Sb dyz + 28 0.152559 1 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.013240D-01 + MO Center= 7.4D-15, -1.9D-14, -1.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.929156 1 Sb dxx 37 -0.869363 1 Sb dyy + 28 -0.301332 1 Sb dxx 31 0.281940 1 Sb dyy + + Vector 34 Occ=0.000000D+00 E= 2.013240D-01 + MO Center= -7.3D-17, 5.5D-16, 4.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.798083 1 Sb dxz 30 -0.583130 1 Sb dxz + 24 0.196000 1 Sb dxz 35 0.150755 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.013240D-01 + MO Center= 1.0D-14, 1.0D-14, -2.9D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.784089 1 Sb dxy 29 -0.578592 1 Sb dxy + 23 0.194474 1 Sb dxy 36 -0.150601 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 2.013240D-01 + MO Center= 4.8D-16, -2.1D-17, -5.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.792232 1 Sb dyz 32 -0.581233 1 Sb dyz + 26 0.195362 1 Sb dyz 35 -0.152301 1 Sb dxy + + Vector 37 Occ=0.000000D+00 E= 7.122845D-01 + MO Center= -3.0D-16, -1.2D-15, 2.2D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.862785 1 Sb s 34 -2.615327 1 Sb dxx + 37 -2.615327 1 Sb dyy 39 -2.615327 1 Sb dzz + 28 -1.009261 1 Sb dxx 31 -1.009261 1 Sb dyy + 33 -1.009261 1 Sb dzz 5 0.695363 1 Sb s + 4 -0.438232 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.933251D+01 + MO Center= -1.7D-16, -2.2D-16, 6.3D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.955931 1 Sb dxx 25 -0.602117 1 Sb dyy + 23 0.394684 1 Sb dxy 27 -0.353815 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.060260D+00 + MO Center= 7.1D-16, -6.6D-16, 1.8D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.195100 1 Sb s 3 0.693515 1 Sb s + 2 -0.265675 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.649707D+00 + MO Center= 5.0D-16, -2.2D-16, 2.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.884703 1 Sb py 13 0.757513 1 Sb px + 11 -0.523671 1 Sb py 10 -0.448384 1 Sb px + 8 -0.153329 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.649707D+00 + MO Center= -1.6D-16, 6.6D-16, -2.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.870769 1 Sb px 14 -0.770349 1 Sb py + 10 -0.515423 1 Sb px 11 0.455983 1 Sb py + 15 0.156429 1 Sb pz 7 -0.150914 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.649707D+00 + MO Center= 3.4D-16, -1.7D-17, 2.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.154147 1 Sb pz 12 -0.683159 1 Sb pz + 13 -0.209959 1 Sb px 9 -0.200026 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.276610D+00 + MO Center= -2.1D-17, 5.1D-17, -4.9D-18, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.683683 1 Sb dyz 29 -0.697129 1 Sb dxy + 26 -0.619409 1 Sb dyz 23 0.256466 1 Sb dxy + 30 0.180042 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.276610D+00 + MO Center= -4.3D-16, -4.6D-17, -5.1D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.632230 1 Sb dxy 23 -0.600480 1 Sb dxy + 32 0.579656 1 Sb dyz 28 0.307442 1 Sb dxx + 33 -0.300411 1 Sb dzz 26 -0.213249 1 Sb dyz + 30 0.196842 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.276610D+00 + MO Center= -3.6D-16, -2.9D-17, -3.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.992917 1 Sb dxx 33 -0.608747 1 Sb dzz + 29 -0.452825 1 Sb dxy 31 -0.384169 1 Sb dyy + 22 -0.365284 1 Sb dxx 30 -0.312985 1 Sb dxz + 32 -0.312183 1 Sb dyz 27 0.223952 1 Sb dzz + 23 0.166589 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.276610D+00 + MO Center= -5.5D-16, 1.2D-16, -2.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.786279 1 Sb dxz 24 -0.657153 1 Sb dxz + 32 -0.313574 1 Sb dyz 29 -0.202629 1 Sb dxy + 33 -0.158044 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.276610D+00 + MO Center= -2.5D-16, -6.8D-17, -6.7D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.991137 1 Sb dyy 33 -0.794980 1 Sb dzz + 25 -0.364629 1 Sb dyy 27 0.292465 1 Sb dzz + 30 -0.220551 1 Sb dxz 32 -0.204888 1 Sb dyz + 28 -0.196157 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-3.276188D-01 + MO Center= 1.6D-14, -8.8D-15, 3.0D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.616988 1 Sb s 5 0.612184 1 Sb s + 4 0.606139 1 Sb s 3 0.240842 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-7.449571D-02 + MO Center= 2.4D-15, 4.9D-15, 1.9D-15, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.549340 1 Sb py 16 -0.456784 1 Sb px + 20 -0.316308 1 Sb py 14 -0.290545 1 Sb py + 19 0.263015 1 Sb px 13 0.241593 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-7.449571D-02 + MO Center= 4.9D-15, -6.9D-15, 2.8D-15, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.532189 1 Sb px 17 0.479955 1 Sb py + 19 -0.306433 1 Sb px 13 -0.281475 1 Sb px + 20 -0.276357 1 Sb py 14 -0.253848 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-7.449571D-02 + MO Center= 5.9D-15, -3.0D-15, -2.9D-15, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.700986 1 Sb pz 21 -0.403626 1 Sb pz + 15 -0.370751 1 Sb pz 16 0.201864 1 Sb px + 12 0.167894 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.265987D-01 + MO Center= 8.5D-14, 2.9D-14, 1.1D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.144177 1 Sb s 5 -1.853247 1 Sb s + 34 -1.306524 1 Sb dxx 37 -1.306524 1 Sb dyy + 39 -1.306524 1 Sb dzz 28 -0.562064 1 Sb dxx + 31 -0.562064 1 Sb dyy 33 -0.562064 1 Sb dzz + 4 -0.516637 1 Sb s 3 -0.353419 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.655709D-01 + MO Center= -8.2D-14, 1.2D-14, -2.0D-14, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.255557 1 Sb px 19 1.259653 1 Sb px + 13 -0.438499 1 Sb px 18 0.288445 1 Sb pz + 21 0.289386 1 Sb pz 10 0.190473 1 Sb px + 17 -0.176423 1 Sb py 20 -0.176999 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.655709D-01 + MO Center= -2.4D-16, -3.2D-16, -4.0D-15, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.209270 1 Sb pz 21 1.213215 1 Sb pz + 17 0.425287 1 Sb py 20 0.426675 1 Sb py + 15 -0.422334 1 Sb pz 16 -0.218052 1 Sb px + 19 -0.218763 1 Sb px 12 0.183451 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.655709D-01 + MO Center= -6.1D-15, -3.2D-14, 1.1D-14, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.216041 1 Sb py 20 1.220008 1 Sb py + 14 -0.424698 1 Sb py 18 -0.381072 1 Sb pz + 21 -0.382315 1 Sb pz 16 0.258416 1 Sb px + 19 0.259259 1 Sb px 11 0.184479 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.289769D-01 + MO Center= -3.3D-15, -8.8D-16, 7.7D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.988099 1 Sb dzz 37 -0.612859 1 Sb dyy + 36 0.499551 1 Sb dxz 34 -0.375240 1 Sb dxx + 33 -0.307022 1 Sb dzz 31 0.190428 1 Sb dyy + 30 -0.155221 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.289769D-01 + MO Center= -1.2D-14, 3.3D-15, -3.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.024631 1 Sb dxz 34 0.827932 1 Sb dxx + 37 -0.528503 1 Sb dyy 30 -0.318374 1 Sb dxz + 39 -0.299430 1 Sb dzz 38 -0.285604 1 Sb dyz + 28 -0.257256 1 Sb dxx 31 0.164217 1 Sb dyy + 35 -0.150915 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 3.289769D-01 + MO Center= -5.2D-15, 1.6D-15, 3.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.291533 1 Sb dxz 37 0.657854 1 Sb dyy + 34 -0.511093 1 Sb dxx 30 -0.401306 1 Sb dxz + 38 -0.342344 1 Sb dyz 35 -0.216326 1 Sb dxy + 31 -0.204409 1 Sb dyy 28 0.158807 1 Sb dxx + + Vector 35 Occ=0.000000D+00 E= 3.289769D-01 + MO Center= -3.5D-15, 1.9D-15, -2.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.431218 1 Sb dxy 38 0.982523 1 Sb dyz + 36 0.499083 1 Sb dxz 29 -0.444709 1 Sb dxy + 32 -0.305290 1 Sb dyz 30 -0.155075 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 3.289769D-01 + MO Center= -2.5D-15, 2.5D-15, 3.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.442602 1 Sb dyz 35 -1.065343 1 Sb dxy + 32 -0.448246 1 Sb dyz 29 0.331024 1 Sb dxy + 36 0.215743 1 Sb dxz 26 0.150021 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 7.936332D-01 + MO Center= -1.1D-16, -2.1D-15, -7.4D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.641364 1 Sb s 34 -2.559404 1 Sb dxx + 37 -2.559404 1 Sb dyy 39 -2.559404 1 Sb dzz + 28 -0.965846 1 Sb dxx 31 -0.965846 1 Sb dyy + 33 -0.965846 1 Sb dzz 5 0.721596 1 Sb s + 4 -0.398956 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 13 + overlap 1.000 1.000 0.814 0.802 0.975 1.000 0.927 0.841 0.769 0.611 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 14 12 15 16 18 17 19 21 + overlap 0.688 0.831 0.729 0.766 1.000 0.821 0.862 0.683 0.881 0.615 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 23 22 24 26 25 27 28 29 30 + overlap 0.908 0.764 0.930 0.999 0.847 0.936 0.871 0.999 0.991 0.954 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.953 0.943 0.744 0.701 0.801 0.845 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7525 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.04E-4 3.07E-4 3.09E-4 5.15E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.34 0.36 0.37 0.38 0.38 0.38 0.38 0.0 0.0 0.0 +dft: xc 6 6 6 0.85 0.85 0.85 0.85 0.85 0.85 0.14 0.0 0.0 0.0 +dft:xcrho 42 61 84 0.18 0.19 0.19 0.18 0.18 0.19 2.24E-3 0.0 0.0 0.0 +dft:tabcd 42 61 84 0.24 0.25 0.26 0.24 0.25 0.26 3.08E-3 0.0 0.0 0.0 +dft:ebf 42 61 84 5.90E-2 6.17E-2 6.40E-2 6.20E-2 6.42E-2 6.74E-2 8.02E-4 0.0 0.0 0.0 +dft:excf 42 61 84 7.00E-3 1.00E-2 1.20E-2 9.70E-3 1.03E-2 1.10E-2 1.31E-4 0.0 0.0 0.0 +dft:diag 13 13 13 4.00E-3 4.00E-3 4.00E-3 3.33E-3 3.34E-3 3.34E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.94E-5 5.34E-5 8.90E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.00E-3 3.00E-3 1.99E-3 2.00E-3 2.00E-3 1.67E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 6.50E-3 7.00E-3 6.20E-3 6.20E-3 6.21E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 0.85 0.85 0.85 0.85 0.85 0.85 0.14 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.25E-3 5.00E-3 5.72E-3 5.83E-3 5.87E-3 6.45E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.25E-3 1.20E-2 1.29E-2 1.29E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.2 1.2 1.2 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.2 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.97D-04s + + + Task times cpu: 1.3s wall: 1.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F T T F 0.000000 1.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Perdew 1991 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 9.2 + Time prior to 1st pass: 9.2 + + #quartets = 5.564D+03 #integrals = 5.170D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.74 12740758 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6312.6543540660 -6.31D+03 1.56D-02 8.35D-01 9.6 + 7.99D-03 8.38D-01 + d= 0,ls=0.0,diis 2 -6312.6674936779 -1.31D-02 8.03D-03 3.17D-03 9.7 + 5.80D-03 1.56D-03 + d= 0,ls=0.0,diis 3 -6312.6688206920 -1.33D-03 3.03D-03 1.81D-03 9.8 + 2.27D-03 1.16D-03 + d= 0,ls=0.0,diis 4 -6312.6700285248 -1.21D-03 1.90D-04 3.12D-06 9.9 + 1.35D-04 1.51D-06 + d= 0,ls=0.0,diis 5 -6312.6700317329 -3.21D-06 9.99D-06 1.08D-08 10.0 + 1.10D-05 4.06D-09 + d= 0,ls=0.0,diis 6 -6312.6700317434 -1.05D-08 1.10D-07 7.66D-13 10.1 + 9.73D-08 8.78D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6312.670031743365 + One electron energy = -8690.988937692795 + Coulomb energy = 2541.843728424675 + Exchange-Corr. energy = -163.524822475245 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000092933 + + Total iterative time = 0.9s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.922717D+01 + MO Center= -3.3D-16, -2.2D-16, -7.3D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.976068 1 Sb dzz 22 -0.503992 1 Sb dxx + 25 -0.472076 1 Sb dyy 26 -0.293398 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.031183D+00 + MO Center= 7.2D-17, 4.4D-17, -7.9D-18, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.198171 1 Sb s 3 0.695426 1 Sb s + 2 -0.265694 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.623358D+00 + MO Center= -3.3D-16, 2.5D-16, -1.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.861520 1 Sb px 14 -0.791783 1 Sb py + 10 -0.511183 1 Sb px 11 0.469805 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.623358D+00 + MO Center= 4.9D-16, -2.6D-16, -1.8D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.763594 1 Sb py 13 0.702925 1 Sb px + 15 0.540336 1 Sb pz 11 -0.453078 1 Sb py + 10 -0.417080 1 Sb px 12 -0.320608 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.623358D+00 + MO Center= 8.0D-17, 2.0D-16, -5.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.037871 1 Sb pz 12 -0.615820 1 Sb pz + 14 -0.398930 1 Sb py 13 -0.364446 1 Sb px + 11 0.236705 1 Sb py 10 0.216244 1 Sb px + 9 -0.180488 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.264149D+00 + MO Center= -1.5D-16, 3.4D-16, -2.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.027384 1 Sb dyy 28 -0.728623 1 Sb dxx + 25 -0.379530 1 Sb dyy 33 -0.298760 1 Sb dzz + 22 0.269163 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.264149D+00 + MO Center= -3.0D-16, -1.1D-16, 1.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.937867 1 Sb dzz 28 -0.734201 1 Sb dxx + 32 -0.432944 1 Sb dyz 29 0.375370 1 Sb dxy + 30 0.349402 1 Sb dxz 27 -0.346461 1 Sb dzz + 22 0.271224 1 Sb dxx 31 -0.203666 1 Sb dyy + 26 0.159936 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.264149D+00 + MO Center= 1.8D-16, 9.0D-17, -1.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.550927 1 Sb dxz 29 -0.911661 1 Sb dxy + 24 -0.572934 1 Sb dxz 32 0.364618 1 Sb dyz + 23 0.336780 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.264149D+00 + MO Center= -2.0D-16, -2.0D-16, -5.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.433534 1 Sb dxy 32 0.943262 1 Sb dyz + 30 0.618498 1 Sb dxz 23 -0.529567 1 Sb dxy + 26 -0.348454 1 Sb dyz 24 -0.228481 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.264149D+00 + MO Center= 1.1D-16, -1.3D-15, -4.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.467087 1 Sb dyz 30 -0.677133 1 Sb dxz + 29 -0.578493 1 Sb dxy 26 -0.541962 1 Sb dyz + 33 0.374507 1 Sb dzz 24 0.250142 1 Sb dxz + 28 -0.220421 1 Sb dxx 23 0.213703 1 Sb dxy + 31 -0.154086 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-4.370340D-01 + MO Center= -8.7D-16, 4.0D-15, -7.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.664314 1 Sb s 4 0.517815 1 Sb s + 6 0.428827 1 Sb s 3 0.237959 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.825506D-01 + MO Center= 4.0D-15, -5.5D-15, -8.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.732197 1 Sb px 17 -0.440760 1 Sb py + 13 -0.370844 1 Sb px 19 -0.241693 1 Sb px + 14 0.223236 1 Sb py 10 0.168014 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-1.825506D-01 + MO Center= -9.1D-16, 3.5D-16, 3.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.854212 1 Sb pz 15 -0.432642 1 Sb pz + 21 -0.281970 1 Sb pz 12 0.196012 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-1.825506D-01 + MO Center= 3.1D-14, 2.0D-14, -1.5D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.737705 1 Sb py 16 0.440687 1 Sb px + 14 -0.373633 1 Sb py 20 -0.243512 1 Sb py + 13 -0.223200 1 Sb px 11 0.169278 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 8.142107D-02 + MO Center= -2.8D-14, -2.6D-13, -2.0D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.927891 1 Sb s 5 -1.911101 1 Sb s + 34 -1.202068 1 Sb dxx 37 -1.202068 1 Sb dyy + 39 -1.202068 1 Sb dzz 28 -0.479574 1 Sb dxx + 31 -0.479574 1 Sb dyy 33 -0.479574 1 Sb dzz + 4 -0.411383 1 Sb s 3 -0.345751 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.144979D-01 + MO Center= -4.8D-14, 2.0D-13, -2.5D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.295429 1 Sb py 17 1.177060 1 Sb py + 14 -0.401270 1 Sb py 19 -0.313531 1 Sb px + 16 -0.284882 1 Sb px 11 0.174346 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.144979D-01 + MO Center= 9.5D-14, 2.4D-14, 3.0D-15, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.302185 1 Sb px 16 1.183199 1 Sb px + 13 -0.403363 1 Sb px 20 0.318382 1 Sb py + 17 0.289290 1 Sb py 10 0.175255 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.144979D-01 + MO Center= -1.2D-14, 2.5D-14, 2.0D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.332527 1 Sb pz 18 1.210768 1 Sb pz + 15 -0.412762 1 Sb pz 12 0.179339 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.087823D-01 + MO Center= -1.3D-14, 1.3D-14, 3.6D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.947535 1 Sb dxx 37 -0.830150 1 Sb dyy + 28 -0.311620 1 Sb dxx 31 0.273015 1 Sb dyy + 35 0.201211 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 2.087823D-01 + MO Center= -2.9D-15, -2.2D-15, -2.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.460130 1 Sb dxz 38 0.852368 1 Sb dyz + 30 -0.480200 1 Sb dxz 39 -0.356285 1 Sb dzz + 32 -0.280322 1 Sb dyz 37 0.242556 1 Sb dyy + 24 0.162126 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.087823D-01 + MO Center= -3.9D-15, -2.5D-15, 1.6D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.934110 1 Sb dzz 36 0.724497 1 Sb dxz + 37 -0.515814 1 Sb dyy 34 -0.418296 1 Sb dxx + 35 0.329274 1 Sb dxy 33 -0.307205 1 Sb dzz + 30 -0.238269 1 Sb dxz 31 0.169638 1 Sb dyy + + Vector 35 Occ=0.000000D+00 E= 2.087823D-01 + MO Center= 4.4D-15, -3.6D-15, 4.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.339533 1 Sb dyz 35 0.994588 1 Sb dxy + 36 -0.679875 1 Sb dxz 32 -0.440539 1 Sb dyz + 29 -0.327095 1 Sb dxy 30 0.223594 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 2.087823D-01 + MO Center= -2.8D-14, -2.5D-14, 1.3D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.455271 1 Sb dxy 38 -0.857308 1 Sb dyz + 29 -0.478602 1 Sb dxy 36 0.357125 1 Sb dxz + 32 0.281947 1 Sb dyz 37 0.267900 1 Sb dyy + 39 -0.262007 1 Sb dzz 23 0.161586 1 Sb dxy + + Vector 37 Occ=0.000000D+00 E= 7.113412D-01 + MO Center= 6.4D-16, 7.5D-15, 1.6D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.847350 1 Sb s 34 -2.615081 1 Sb dxx + 37 -2.615081 1 Sb dyy 39 -2.615081 1 Sb dzz + 28 -1.019034 1 Sb dxx 31 -1.019034 1 Sb dyy + 33 -1.019034 1 Sb dzz 5 0.707575 1 Sb s + 4 -0.459393 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.922499D+01 + MO Center= 6.4D-16, 1.8D-19, 5.5D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.967227 1 Sb dxx 27 -0.648573 1 Sb dzz + 25 -0.318654 1 Sb dyy 23 0.186451 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.025743D+00 + MO Center= 9.1D-17, 5.6D-17, -4.2D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.192914 1 Sb s 3 0.695069 1 Sb s + 2 -0.265729 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.617348D+00 + MO Center= -6.2D-16, 1.5D-16, -1.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.156184 1 Sb px 10 -0.685804 1 Sb px + 7 -0.200984 1 Sb px 14 -0.186726 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.617348D+00 + MO Center= 1.3D-16, 6.3D-16, 1.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.036757 1 Sb py 11 -0.614964 1 Sb py + 15 0.515882 1 Sb pz 12 -0.306002 1 Sb pz + 8 -0.180223 1 Sb py 13 0.176083 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.617348D+00 + MO Center= -2.2D-17, 1.5D-17, 2.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.051425 1 Sb pz 12 -0.623665 1 Sb pz + 14 -0.512126 1 Sb py 11 0.303774 1 Sb py + 9 -0.182773 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.252210D+00 + MO Center= 1.2D-16, -6.3D-16, -2.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.916420 1 Sb dyy 28 0.904952 1 Sb dxx + 25 0.338404 1 Sb dyy 22 -0.334170 1 Sb dxx + 30 0.188784 1 Sb dxz 29 0.179242 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.252210D+00 + MO Center= 7.8D-17, -3.5D-17, -4.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.014622 1 Sb dxy 33 0.767153 1 Sb dzz + 30 -0.701898 1 Sb dxz 28 -0.411577 1 Sb dxx + 23 -0.374667 1 Sb dxy 31 -0.355576 1 Sb dyy + 32 -0.318614 1 Sb dyz 27 -0.283285 1 Sb dzz + 24 0.259188 1 Sb dxz 22 0.151982 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.252210D+00 + MO Center= 1.4D-16, 2.5D-17, 2.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.601099 1 Sb dyz 29 0.842823 1 Sb dxy + 26 -0.591234 1 Sb dyz 30 0.330102 1 Sb dxz + 23 -0.311227 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.252210D+00 + MO Center= -1.3D-16, 9.3D-17, -2.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.605528 1 Sb dxz 24 -0.592870 1 Sb dxz + 33 0.488318 1 Sb dzz 28 -0.333401 1 Sb dxx + 32 -0.245670 1 Sb dyz 27 -0.180320 1 Sb dzz + 31 -0.154917 1 Sb dyy + + Vector 23 Occ=1.000000D+00 E=-1.252210D+00 + MO Center= -2.1D-16, -4.6D-16, -1.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.270180 1 Sb dxy 32 -0.812508 1 Sb dyz + 33 -0.548763 1 Sb dzz 23 -0.469036 1 Sb dxy + 30 0.421138 1 Sb dxz 31 0.371900 1 Sb dyy + 26 0.300033 1 Sb dyz 27 0.202640 1 Sb dzz + 28 0.176863 1 Sb dxx 24 -0.155513 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-3.532585D-01 + MO Center= 1.3D-15, 8.1D-15, -5.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.645040 1 Sb s 4 0.571107 1 Sb s + 6 0.566331 1 Sb s 3 0.242095 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-9.625435D-02 + MO Center= -3.5D-14, -2.8D-14, -2.4D-14, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.574716 1 Sb px 17 0.532396 1 Sb py + 13 -0.298460 1 Sb px 14 -0.276482 1 Sb py + 19 -0.265921 1 Sb px 20 -0.246340 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-9.625435D-02 + MO Center= 3.6D-15, 3.5D-15, -3.9D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.566710 1 Sb py 16 0.534591 1 Sb px + 14 0.294302 1 Sb py 13 -0.277622 1 Sb px + 20 0.262216 1 Sb py 19 -0.247355 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-9.625435D-02 + MO Center= 4.5D-15, 3.8D-15, 3.2D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.777084 1 Sb pz 15 -0.403553 1 Sb pz + 21 -0.359557 1 Sb pz 12 0.182999 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.203310D-01 + MO Center= -4.3D-14, 7.4D-14, 2.0D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.090652 1 Sb s 5 -1.867924 1 Sb s + 34 -1.278926 1 Sb dxx 37 -1.278926 1 Sb dyy + 39 -1.278926 1 Sb dzz 28 -0.537226 1 Sb dxx + 31 -0.537226 1 Sb dyy 33 -0.537226 1 Sb dzz + 4 -0.480555 1 Sb s 3 -0.350174 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.606483D-01 + MO Center= -4.3D-15, -5.8D-14, -4.3D-14, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.008301 1 Sb py 17 0.967115 1 Sb py + 21 0.853526 1 Sb pz 18 0.818663 1 Sb pz + 14 -0.335109 1 Sb py 15 -0.283670 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.606483D-01 + MO Center= 3.9D-14, -1.3D-14, 1.2D-14, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.049493 1 Sb px 16 1.006626 1 Sb px + 21 0.595098 1 Sb pz 18 0.570790 1 Sb pz + 20 -0.539222 1 Sb py 17 -0.517197 1 Sb py + 13 -0.348800 1 Sb px 15 -0.197781 1 Sb pz + 14 0.179211 1 Sb py 10 0.151744 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.606483D-01 + MO Center= 3.2D-16, -3.7D-15, -3.2D-16, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.814672 1 Sb pz 19 0.802334 1 Sb px + 18 -0.781396 1 Sb pz 16 0.769562 1 Sb px + 20 0.662501 1 Sb py 17 0.635440 1 Sb py + 15 0.270757 1 Sb pz 13 -0.266656 1 Sb px + 14 -0.220183 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.057333D-01 + MO Center= 1.6D-14, 4.1D-14, 2.3D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.859506 1 Sb dzz 37 -0.749677 1 Sb dyy + 38 -0.601480 1 Sb dyz 35 -0.516413 1 Sb dxy + 33 -0.273797 1 Sb dzz 31 0.238811 1 Sb dyy + 32 0.191602 1 Sb dyz 29 0.164504 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 3.057333D-01 + MO Center= -2.9D-15, -1.0D-15, 1.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.709672 1 Sb dxz 30 -0.544619 1 Sb dxz + 38 0.428607 1 Sb dyz 35 -0.357802 1 Sb dxy + 24 0.183297 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.057333D-01 + MO Center= 1.7D-14, -1.9D-14, 4.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.953227 1 Sb dxx 37 -0.709060 1 Sb dyy + 35 0.453336 1 Sb dxy 38 0.312156 1 Sb dyz + 28 -0.303652 1 Sb dxx 39 -0.244166 1 Sb dzz + 31 0.225872 1 Sb dyy + + Vector 35 Occ=0.000000D+00 E= 3.057333D-01 + MO Center= 5.6D-15, -8.1D-15, 1.5D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.449430 1 Sb dyz 35 0.556139 1 Sb dxy + 39 0.508700 1 Sb dzz 32 -0.461718 1 Sb dyz + 34 -0.361148 1 Sb dxx 29 -0.177159 1 Sb dxy + 36 -0.174523 1 Sb dxz 33 -0.162047 1 Sb dzz + 26 0.155396 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 3.057333D-01 + MO Center= -1.6D-15, -1.1D-15, -2.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.533961 1 Sb dxy 38 -0.720261 1 Sb dyz + 36 0.532108 1 Sb dxz 29 -0.488646 1 Sb dxy + 32 0.229440 1 Sb dyz 30 -0.169504 1 Sb dxz + 34 -0.165719 1 Sb dxx 23 0.164458 1 Sb dxy + 39 0.162242 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 7.772565D-01 + MO Center= 4.5D-16, -1.0D-16, 2.0D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.695897 1 Sb s 34 -2.575666 1 Sb dxx + 37 -2.575666 1 Sb dyy 39 -2.575666 1 Sb dzz + 28 -0.984196 1 Sb dxx 31 -0.984196 1 Sb dyy + 33 -0.984196 1 Sb dzz 5 0.719752 1 Sb s + 4 -0.423509 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 9 8 7 11 + overlap 1.000 1.000 0.961 0.912 0.877 1.000 0.942 0.940 0.995 0.906 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 14 12 13 15 16 17 18 19 20 + overlap 0.747 0.550 0.861 0.724 1.000 0.835 0.871 0.963 0.959 0.728 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 21 23 24 26 27 25 28 29 31 + overlap 0.727 0.869 0.833 1.000 0.962 0.989 0.953 1.000 0.659 0.694 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 34 33 32 35 36 37 38 39 + overlap 0.717 0.949 0.901 0.731 0.835 0.907 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7512 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 3.20E-4 3.22E-4 3.23E-4 5.38E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.36 0.36 0.37 0.37 0.37 0.37 0.37 0.0 0.0 0.0 +dft: xc 6 6 6 0.85 0.86 0.86 0.86 0.86 0.86 0.14 0.0 0.0 0.0 +dft:xcrho 42 63 96 0.18 0.18 0.19 0.18 0.18 0.19 1.98E-3 0.0 0.0 0.0 +dft:tabcd 42 63 96 0.24 0.25 0.26 0.24 0.25 0.26 2.69E-3 0.0 0.0 0.0 +dft:ebf 42 63 96 5.80E-2 6.62E-2 7.50E-2 6.08E-2 6.40E-2 6.78E-2 7.07E-4 0.0 0.0 0.0 +dft:excf 42 63 96 1.40E-2 1.57E-2 1.70E-2 1.69E-2 1.79E-2 1.87E-2 1.95E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 2.75E-3 4.00E-3 3.30E-3 3.30E-3 3.31E-3 2.54E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.67E-5 5.06E-5 5.41E-5 9.02E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.00E-3 3.00E-3 1.95E-3 1.95E-3 1.96E-3 1.63E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 6.00E-3 6.00E-3 6.23E-3 6.24E-3 6.24E-3 1.04E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 0.85 0.86 0.86 0.86 0.86 0.86 0.14 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.00E-3 5.00E-3 5.69E-3 5.80E-3 5.84E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.50E-3 1.30E-2 1.30E-2 1.30E-2 1.30E-2 1.30E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.2 1.2 1.2 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s + + + Task times cpu: 1.3s wall: 1.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F T T F 0.000000 1.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PW6B95 GGA Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 10.5 + Time prior to 1st pass: 10.5 + + #quartets = 5.564D+03 #integrals = 5.170D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.74 12740758 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6314.3809551389 -6.31D+03 1.58D-02 6.09D-01 10.9 + 8.11D-03 6.12D-01 + d= 0,ls=0.0,diis 2 -6314.3936699528 -1.27D-02 8.16D-03 3.31D-03 11.0 + 5.75D-03 1.61D-03 + d= 0,ls=0.0,diis 3 -6314.3950964979 -1.43D-03 3.04D-03 1.86D-03 11.1 + 2.27D-03 1.20D-03 + d= 0,ls=0.0,diis 4 -6314.3963149433 -1.22D-03 1.88D-04 3.20D-06 11.2 + 1.44D-04 1.50D-06 + d= 0,ls=0.0,diis 5 -6314.3963181730 -3.23D-06 9.21D-06 8.75D-09 11.3 + 8.33D-06 3.03D-09 + d= 0,ls=0.0,diis 6 -6314.3963181814 -8.42D-09 6.41D-08 3.03D-13 11.4 + 8.53D-08 6.46D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6314.396318181391 + One electron energy = -8691.160700383261 + Coulomb energy = 2542.024800020356 + Exchange-Corr. energy = -165.260417818485 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000092169 + + Total iterative time = 0.9s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.923723D+01 + MO Center= 2.5D-16, 6.2D-17, 3.1D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.946645 1 Sb dzz 22 -0.692730 1 Sb dxx + 25 -0.253915 1 Sb dyy 24 0.202146 1 Sb dxz + 26 0.185251 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.036223D+00 + MO Center= 6.3D-17, 1.4D-16, -7.8D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.201756 1 Sb s 3 0.694222 1 Sb s + 2 -0.265873 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.627587D+00 + MO Center= -1.7D-17, -3.3D-16, -9.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.006503 1 Sb pz 12 -0.597004 1 Sb pz + 13 0.522171 1 Sb px 10 -0.309724 1 Sb px + 14 -0.289502 1 Sb py 9 -0.174913 1 Sb pz + 11 0.171717 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.627587D+00 + MO Center= 5.9D-17, 6.5D-16, -1.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.047155 1 Sb px 10 -0.621117 1 Sb px + 15 -0.496178 1 Sb pz 12 0.294307 1 Sb pz + 7 -0.181978 1 Sb px 14 0.163691 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.627587D+00 + MO Center= -1.9D-17, -3.4D-16, 1.7D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.122014 1 Sb py 11 -0.665519 1 Sb py + 15 0.332085 1 Sb pz 12 -0.196975 1 Sb pz + 8 -0.194987 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.266931D+00 + MO Center= 1.9D-16, 1.5D-16, -2.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.989716 1 Sb dxx 31 -0.821259 1 Sb dyy + 22 -0.365490 1 Sb dxx 25 0.303281 1 Sb dyy + 33 -0.168457 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.266931D+00 + MO Center= -2.0D-16, -1.1D-16, -1.5D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.653714 1 Sb dxz 24 -0.610696 1 Sb dxz + 32 -0.558413 1 Sb dyz 33 -0.327190 1 Sb dzz + 26 0.206215 1 Sb dyz 31 0.173876 1 Sb dyy + 28 0.153314 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.266931D+00 + MO Center= 4.5D-16, 5.4D-16, 3.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.987377 1 Sb dzz 31 -0.641256 1 Sb dyy + 30 0.596235 1 Sb dxz 27 -0.364626 1 Sb dzz + 28 -0.346120 1 Sb dxx 25 0.236808 1 Sb dyy + 24 -0.220182 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.266931D+00 + MO Center= 2.6D-17, 2.9D-17, -2.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.701728 1 Sb dyz 26 -0.628427 1 Sb dyz + 30 0.524103 1 Sb dxz 29 -0.405047 1 Sb dxy + 24 -0.193545 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.266931D+00 + MO Center= 5.0D-18, 8.9D-17, -5.9D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.788876 1 Sb dxy 23 -0.660609 1 Sb dxy + 32 0.401457 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-4.384447D-01 + MO Center= -3.0D-15, -8.1D-16, -3.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.664088 1 Sb s 4 0.519718 1 Sb s + 6 0.429873 1 Sb s 3 0.237544 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.837411D-01 + MO Center= -8.8D-16, -4.3D-15, 1.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.781990 1 Sb px 13 -0.395692 1 Sb px + 17 0.356236 1 Sb py 19 -0.256749 1 Sb px + 14 -0.180258 1 Sb py 10 0.179191 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-1.837411D-01 + MO Center= -1.7D-15, -3.2D-15, -1.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.759112 1 Sb pz 15 -0.384115 1 Sb pz + 17 -0.348656 1 Sb py 21 -0.249237 1 Sb pz + 16 0.207687 1 Sb px 14 0.176422 1 Sb py + 12 0.173948 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-1.837411D-01 + MO Center= -2.1D-15, -2.5D-14, 3.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.701770 1 Sb py 18 0.402693 1 Sb pz + 14 -0.355100 1 Sb py 16 -0.293775 1 Sb px + 20 -0.230410 1 Sb py 15 -0.203765 1 Sb pz + 11 0.160808 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 7.992274D-02 + MO Center= 4.4D-14, 2.5D-14, 5.9D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.923016 1 Sb s 5 -1.911586 1 Sb s + 34 -1.199827 1 Sb dxx 37 -1.199827 1 Sb dyy + 39 -1.199827 1 Sb dzz 28 -0.478643 1 Sb dxx + 31 -0.478643 1 Sb dyy 33 -0.478643 1 Sb dzz + 4 -0.410602 1 Sb s 3 -0.345302 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.142729D-01 + MO Center= 7.0D-15, 5.6D-15, -6.1D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.235553 1 Sb pz 18 1.121757 1 Sb pz + 19 -0.483514 1 Sb px 16 -0.438982 1 Sb px + 15 -0.382130 1 Sb pz 20 -0.195316 1 Sb py + 17 -0.177327 1 Sb py 12 0.165954 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.142729D-01 + MO Center= -3.1D-14, 2.0D-14, -6.2D-15, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.033205 1 Sb px 16 0.938046 1 Sb px + 20 -0.809073 1 Sb py 17 -0.734557 1 Sb py + 13 -0.319548 1 Sb px 21 0.276430 1 Sb pz + 14 0.250229 1 Sb py 18 0.250971 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.142729D-01 + MO Center= -2.1D-14, -2.9D-14, -2.4D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.051560 1 Sb py 17 0.954710 1 Sb py + 19 0.705144 1 Sb px 16 0.640199 1 Sb px + 21 0.442177 1 Sb pz 18 0.401452 1 Sb pz + 14 -0.325224 1 Sb py 13 -0.218085 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.077198D-01 + MO Center= 2.1D-15, -1.4D-15, 3.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.010495 1 Sb dzz 34 -0.725868 1 Sb dxx + 33 -0.332016 1 Sb dzz 37 -0.284627 1 Sb dyy + 28 0.238496 1 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.077198D-01 + MO Center= 4.6D-15, 1.8D-14, -8.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.990614 1 Sb dyy 34 -0.742086 1 Sb dxx + 31 -0.325483 1 Sb dyy 39 -0.248528 1 Sb dzz + 28 0.243825 1 Sb dxx 36 0.179593 1 Sb dxz + 38 -0.161523 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 2.077198D-01 + MO Center= 5.2D-15, 3.5D-15, 2.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.441263 1 Sb dxz 35 0.909030 1 Sb dxy + 38 0.575267 1 Sb dyz 30 -0.473552 1 Sb dxz + 29 -0.298677 1 Sb dxy 32 -0.189014 1 Sb dyz + 24 0.159819 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 2.077198D-01 + MO Center= -5.6D-16, -3.0D-16, 6.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.704184 1 Sb dyz 32 -0.559939 1 Sb dyz + 36 -0.467252 1 Sb dxz 35 -0.298713 1 Sb dxy + 26 0.188974 1 Sb dyz 30 0.153524 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 2.077198D-01 + MO Center= 4.3D-16, 3.0D-15, -1.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.525741 1 Sb dxy 36 -0.965723 1 Sb dxz + 29 -0.501309 1 Sb dxy 30 0.317305 1 Sb dxz + 23 0.169186 1 Sb dxy + + Vector 37 Occ=0.000000D+00 E= 7.105401D-01 + MO Center= -4.0D-15, -1.2D-14, -3.2D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.849957 1 Sb s 34 -2.615303 1 Sb dxx + 37 -2.615303 1 Sb dyy 39 -2.615303 1 Sb dzz + 28 -1.017240 1 Sb dxx 31 -1.017240 1 Sb dyy + 33 -1.017240 1 Sb dzz 5 0.703775 1 Sb s + 4 -0.456362 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.923506D+01 + MO Center= 1.8D-16, 9.5D-17, 1.8D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.959584 1 Sb dxx 27 -0.491169 1 Sb dzz + 25 -0.468414 1 Sb dyy 24 -0.375470 1 Sb dxz + 26 0.162791 1 Sb dyz 23 -0.160831 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.030694D+00 + MO Center= 7.8D-17, 1.0D-16, -1.3D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.196614 1 Sb s 3 0.693865 1 Sb s + 2 -0.265910 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.621496D+00 + MO Center= 1.7D-16, 1.1D-16, -7.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.090188 1 Sb pz 12 -0.646439 1 Sb pz + 14 0.418409 1 Sb py 11 -0.248100 1 Sb py + 9 -0.189383 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.621496D+00 + MO Center= -5.6D-17, 4.9D-17, 1.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.092490 1 Sb py 11 -0.647805 1 Sb py + 15 -0.410629 1 Sb pz 12 0.243487 1 Sb pz + 8 -0.189783 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.621496D+00 + MO Center= 2.3D-16, -2.2D-16, 6.9D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.163354 1 Sb px 10 -0.689824 1 Sb px + 7 -0.202093 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.254997D+00 + MO Center= 7.2D-16, 1.2D-16, 2.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.911101 1 Sb dxx 31 -0.866624 1 Sb dyy + 30 0.423322 1 Sb dxz 22 -0.336327 1 Sb dxx + 25 0.319909 1 Sb dyy 29 0.185216 1 Sb dxy + 24 -0.156267 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.254997D+00 + MO Center= 1.7D-16, -8.3D-17, 3.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.779179 1 Sb dxz 24 -0.656773 1 Sb dxz + 28 -0.256674 1 Sb dxx 32 -0.167168 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.254997D+00 + MO Center= 9.0D-17, 1.2D-16, 2.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.519732 1 Sb dyz 29 0.783271 1 Sb dxy + 26 -0.561000 1 Sb dyz 33 0.384171 1 Sb dzz + 23 -0.289140 1 Sb dxy 28 -0.271490 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.254997D+00 + MO Center= -4.2D-16, -1.9D-16, 1.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.888672 1 Sb dyz 33 -0.880209 1 Sb dzz + 31 0.502865 1 Sb dyy 29 -0.465165 1 Sb dxy + 28 0.377344 1 Sb dxx 26 -0.328048 1 Sb dyz + 27 0.324924 1 Sb dzz 30 0.215410 1 Sb dxz + 25 -0.185629 1 Sb dyy 23 0.171713 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.254997D+00 + MO Center= -3.0D-16, -8.5D-16, 2.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.590076 1 Sb dxy 23 -0.586967 1 Sb dxy + 32 -0.502471 1 Sb dyz 33 -0.441148 1 Sb dzz + 31 0.304120 1 Sb dyy 26 0.185484 1 Sb dyz + 27 0.162847 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.558477D-01 + MO Center= -7.1D-15, -3.3D-15, -2.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.650021 1 Sb s 4 0.571945 1 Sb s + 6 0.551776 1 Sb s 3 0.242295 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-9.796859D-02 + MO Center= 3.5D-15, 2.0D-14, -4.9D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.777053 1 Sb py 14 -0.402243 1 Sb py + 20 -0.349858 1 Sb py 11 0.182293 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-9.796859D-02 + MO Center= -2.9D-15, -2.1D-15, -6.5D-16, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.777713 1 Sb pz 15 -0.402585 1 Sb pz + 21 -0.350155 1 Sb pz 12 0.182448 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-9.796859D-02 + MO Center= -2.0D-15, -2.0D-15, 2.0D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.789340 1 Sb px 13 -0.408604 1 Sb px + 19 -0.355389 1 Sb px 10 0.185175 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.217374D-01 + MO Center= -6.0D-14, 2.4D-14, 5.5D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.095175 1 Sb s 5 -1.863312 1 Sb s + 34 -1.280695 1 Sb dxx 37 -1.280695 1 Sb dyy + 39 -1.280695 1 Sb dzz 28 -0.540672 1 Sb dxx + 31 -0.540672 1 Sb dyy 33 -0.540672 1 Sb dzz + 4 -0.484734 1 Sb s 3 -0.349577 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.583739D-01 + MO Center= -1.3D-15, 8.0D-15, -1.6D-15, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.169080 1 Sb py 17 1.116146 1 Sb py + 21 -0.619719 1 Sb pz 18 -0.591658 1 Sb pz + 14 -0.385970 1 Sb py 15 0.204599 1 Sb pz + 11 0.167815 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.583739D-01 + MO Center= 3.0D-14, 9.0D-15, 1.1D-14, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.212102 1 Sb px 16 1.157219 1 Sb px + 21 0.459698 1 Sb pz 18 0.438883 1 Sb pz + 13 -0.400173 1 Sb px 20 0.265987 1 Sb py + 17 0.253943 1 Sb py 10 0.173990 1 Sb px + 15 -0.151768 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.583739D-01 + MO Center= 3.2D-14, -3.6D-14, -5.9D-14, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.075123 1 Sb pz 18 1.026443 1 Sb pz + 20 0.560147 1 Sb py 17 0.534784 1 Sb py + 19 -0.530668 1 Sb px 16 -0.506640 1 Sb px + 15 -0.354950 1 Sb pz 14 -0.184932 1 Sb py + 13 0.175199 1 Sb px 12 0.154328 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 3.037926D-01 + MO Center= -2.8D-16, 1.1D-14, -2.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.041592 1 Sb dzz 37 -0.563573 1 Sb dyy + 34 -0.478019 1 Sb dxx 33 -0.331693 1 Sb dzz + 31 0.179469 1 Sb dyy 28 0.152224 1 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.037926D-01 + MO Center= 1.1D-15, -2.9D-14, -1.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.924109 1 Sb dxx 37 -0.874041 1 Sb dyy + 28 -0.294281 1 Sb dxx 31 0.278337 1 Sb dyy + + Vector 34 Occ=0.000000D+00 E= 3.037926D-01 + MO Center= 2.5D-15, -1.7D-15, -6.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.537520 1 Sb dxz 35 0.718888 1 Sb dxy + 38 -0.609731 1 Sb dyz 30 -0.489621 1 Sb dxz + 29 -0.228929 1 Sb dxy 32 0.194168 1 Sb dyz + 24 0.164732 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.037926D-01 + MO Center= 6.1D-16, 1.5D-15, -7.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.575921 1 Sb dxy 36 -0.841919 1 Sb dxz + 29 -0.501849 1 Sb dxy 30 0.268107 1 Sb dxz + 38 -0.264652 1 Sb dyz 23 0.168846 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.037926D-01 + MO Center= 1.1D-15, 1.2D-15, 2.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.673981 1 Sb dyz 32 -0.533076 1 Sb dyz + 35 0.511896 1 Sb dxy 36 0.431622 1 Sb dxz + 26 0.179352 1 Sb dyz 29 -0.163012 1 Sb dxy + + Vector 37 Occ=0.000000D+00 E= 7.734377D-01 + MO Center= -3.9D-16, 8.6D-16, 3.7D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.695839 1 Sb s 34 -2.575905 1 Sb dxx + 37 -2.575905 1 Sb dyy 39 -2.575905 1 Sb dzz + 28 -0.985370 1 Sb dxx 31 -0.985370 1 Sb dyy + 33 -0.985370 1 Sb dzz 5 0.721283 1 Sb s + 4 -0.425733 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 8 9 7 13 + overlap 1.000 1.000 0.935 0.929 0.987 1.000 0.789 0.778 0.847 0.644 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 18 17 19 20 + overlap 0.685 0.738 0.645 0.699 1.000 0.748 0.941 0.796 0.953 0.868 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 21 23 24 27 26 25 28 31 30 + overlap 0.745 0.642 0.801 1.000 0.932 0.801 0.738 1.000 0.830 0.655 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 33 34 36 35 37 38 39 + overlap 0.753 0.956 0.933 0.768 0.759 0.986 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.01E-4 3.05E-4 3.07E-4 5.12E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.36 0.36 0.37 0.37 0.37 0.37 0.37 0.0 0.0 0.0 +dft: xc 6 6 6 0.85 0.85 0.85 0.86 0.86 0.86 0.14 0.0 0.0 0.0 +dft:xcrho 48 63 78 0.17 0.18 0.18 0.18 0.18 0.19 2.42E-3 0.0 0.0 0.0 +dft:tabcd 48 63 78 0.25 0.25 0.25 0.24 0.25 0.26 3.29E-3 0.0 0.0 0.0 +dft:ebf 48 63 78 6.10E-2 6.55E-2 7.10E-2 6.18E-2 6.38E-2 6.53E-2 8.38E-4 0.0 0.0 0.0 +dft:excf 48 63 78 1.30E-2 1.42E-2 1.60E-2 1.46E-2 1.52E-2 1.59E-2 2.04E-4 0.0 0.0 0.0 +dft:diag 13 13 13 4.00E-3 4.75E-3 5.00E-3 3.34E-3 3.34E-3 3.34E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.91E-5 5.05E-5 5.34E-5 8.90E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.93E-3 1.94E-3 1.94E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.50E-3 6.00E-3 6.13E-3 6.13E-3 6.14E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 0.85 0.85 0.85 0.86 0.86 0.86 0.14 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 4.25E-3 5.00E-3 5.68E-3 5.79E-3 5.84E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 9.75E-3 1.20E-2 1.30E-2 1.30E-2 1.30E-2 1.30E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.2 1.2 1.2 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 1.3s wall: 1.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F T T F 0.000000 1.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PWB6K GGA Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 11.8 + Time prior to 1st pass: 11.8 + + #quartets = 5.564D+03 #integrals = 5.170D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 47499998 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.74 12740758 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6314.3802279728 -6.31D+03 1.57D-02 6.12D-01 12.2 + 8.07D-03 6.15D-01 + d= 0,ls=0.0,diis 2 -6314.3926984123 -1.25D-02 8.42D-03 3.37D-03 12.3 + 5.93D-03 1.66D-03 + d= 0,ls=0.0,diis 3 -6314.3940921005 -1.39D-03 3.20D-03 2.00D-03 12.4 + 2.35D-03 1.27D-03 + d= 0,ls=0.0,diis 4 -6314.3954367623 -1.34D-03 1.98D-04 3.41D-06 12.5 + 1.31D-04 1.63D-06 + d= 0,ls=0.0,diis 5 -6314.3954402516 -3.49D-06 9.44D-06 9.54D-09 12.6 + 1.13D-05 3.70D-09 + d= 0,ls=0.0,diis 6 -6314.3954402611 -9.48D-09 1.47D-07 1.42D-12 12.7 + 1.24D-07 1.25D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6314.395440261091 + One electron energy = -8691.110716243318 + Coulomb energy = 2541.973531277007 + Exchange-Corr. energy = -165.258255294779 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000092998 + + Total iterative time = 0.9s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.923851D+01 + MO Center= -4.4D-16, -2.6D-16, 3.5D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.906455 1 Sb dyz 23 0.874604 1 Sb dxy + 24 0.835777 1 Sb dxz 25 0.425526 1 Sb dyy + 27 -0.391514 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.037184D+00 + MO Center= 2.3D-16, -3.2D-16, 8.0D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.201941 1 Sb s 3 0.694235 1 Sb s + 2 -0.265883 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.628602D+00 + MO Center= -1.7D-16, -9.1D-16, 9.7D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.080338 1 Sb py 11 -0.640805 1 Sb py + 15 0.449662 1 Sb pz 12 -0.266718 1 Sb pz + 8 -0.187746 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.628602D+00 + MO Center= -1.2D-16, 2.8D-16, -2.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.025085 1 Sb pz 12 -0.608032 1 Sb pz + 14 -0.431291 1 Sb py 13 -0.364285 1 Sb px + 11 0.255821 1 Sb py 10 0.216077 1 Sb px + 9 -0.178144 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.628602D+00 + MO Center= 2.3D-16, 1.5D-16, -5.8D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.112035 1 Sb px 10 -0.659606 1 Sb px + 15 0.341350 1 Sb pz 12 -0.202473 1 Sb pz + 7 -0.193255 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.267985D+00 + MO Center= 2.0D-15, -1.5D-15, -2.3D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.170829 1 Sb dxz 29 0.930253 1 Sb dxy + 32 0.537574 1 Sb dyz 33 0.530926 1 Sb dzz + 24 -0.432376 1 Sb dxz 23 -0.343534 1 Sb dxy + 31 -0.277516 1 Sb dyy 28 -0.253409 1 Sb dxx + 26 -0.198521 1 Sb dyz 27 -0.196066 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.267985D+00 + MO Center= -1.4D-15, -1.4D-15, -4.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.190249 1 Sb dxy 33 -0.658355 1 Sb dzz + 32 -0.622720 1 Sb dyz 28 0.561258 1 Sb dxx + 23 -0.439548 1 Sb dxy 27 0.243125 1 Sb dzz + 26 0.229965 1 Sb dyz 30 0.226292 1 Sb dxz + 22 -0.207268 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.267985D+00 + MO Center= -4.6D-17, 3.7D-16, -5.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.004335 1 Sb dyz 30 0.895088 1 Sb dxz + 29 -0.653952 1 Sb dxy 33 -0.614589 1 Sb dzz + 26 -0.370892 1 Sb dyz 24 -0.330548 1 Sb dxz + 31 0.320890 1 Sb dyy 28 0.293699 1 Sb dxx + 23 0.241498 1 Sb dxy 27 0.226962 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.267985D+00 + MO Center= -1.1D-16, 1.8D-17, -1.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.298266 1 Sb dyz 30 -1.069740 1 Sb dxz + 29 0.698595 1 Sb dxy 26 -0.479438 1 Sb dyz + 24 0.395045 1 Sb dxz 23 -0.257985 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.267985D+00 + MO Center= 1.3D-16, 5.2D-16, -1.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.964059 1 Sb dyy 28 -0.800307 1 Sb dxx + 29 0.416739 1 Sb dxy 25 -0.356018 1 Sb dyy + 22 0.295546 1 Sb dxx 33 -0.163752 1 Sb dzz + 23 -0.153898 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-4.391015D-01 + MO Center= 2.7D-15, -3.8D-15, 3.5D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.665525 1 Sb s 4 0.519698 1 Sb s + 6 0.429951 1 Sb s 3 0.237746 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.842173D-01 + MO Center= -2.5D-14, 3.0D-14, 2.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.621325 1 Sb py 16 0.586734 1 Sb px + 14 -0.314535 1 Sb py 13 -0.297023 1 Sb px + 20 -0.205188 1 Sb py 19 -0.193764 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-1.842173D-01 + MO Center= 5.8D-15, 8.6D-16, 2.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.685098 1 Sb pz 16 -0.424828 1 Sb px + 15 -0.346818 1 Sb pz 17 0.298543 1 Sb py + 21 -0.226248 1 Sb pz 13 0.215061 1 Sb px + 12 0.157066 1 Sb pz 14 -0.151132 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-1.842173D-01 + MO Center= 7.6D-15, 8.3D-15, -6.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.513607 1 Sb py 18 -0.510825 1 Sb pz + 16 -0.462850 1 Sb px 14 -0.260004 1 Sb py + 15 0.258596 1 Sb pz 13 0.234309 1 Sb px + 20 -0.169615 1 Sb py 21 0.168696 1 Sb pz + 19 0.152852 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 7.893460D-02 + MO Center= 7.4D-14, -6.1D-14, 1.0D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.933649 1 Sb s 5 -1.908594 1 Sb s + 34 -1.204634 1 Sb dxx 37 -1.204634 1 Sb dyy + 39 -1.204634 1 Sb dzz 28 -0.482056 1 Sb dxx + 31 -0.482056 1 Sb dyy 33 -0.482056 1 Sb dzz + 4 -0.414174 1 Sb s 3 -0.345382 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.114567D-01 + MO Center= 2.7D-14, 4.0D-15, -7.1D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.268257 1 Sb pz 18 1.152448 1 Sb pz + 19 -0.431057 1 Sb px 15 -0.392715 1 Sb pz + 16 -0.391695 1 Sb px 12 0.170561 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.114567D-01 + MO Center= -1.0D-13, -1.2D-15, -3.1D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.269232 1 Sb px 16 1.153334 1 Sb px + 21 0.432044 1 Sb pz 13 -0.393017 1 Sb px + 18 0.392592 1 Sb pz 10 0.170692 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.114567D-01 + MO Center= -1.6D-15, 6.5D-14, 2.1D-15, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.339436 1 Sb py 17 1.217128 1 Sb py + 14 -0.414756 1 Sb py 11 0.180134 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.076206D-01 + MO Center= 1.3D-14, -4.5D-14, -5.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.946612 1 Sb dxx 37 -0.847130 1 Sb dyy + 28 -0.310991 1 Sb dxx 31 0.278308 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 2.076206D-01 + MO Center= -1.6D-15, 1.4D-15, -3.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.023843 1 Sb dzz 37 -0.587022 1 Sb dyy + 34 -0.436820 1 Sb dxx 33 -0.336364 1 Sb dzz + 36 0.283645 1 Sb dxz 31 0.192855 1 Sb dyy + + Vector 34 Occ=0.000000D+00 E= 2.076206D-01 + MO Center= 3.3D-15, -4.5D-16, -2.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.643075 1 Sb dxz 35 -0.584176 1 Sb dxy + 30 -0.539801 1 Sb dxz 38 0.336954 1 Sb dyz + 29 0.191920 1 Sb dxy 24 0.182177 1 Sb dxz + 39 -0.169456 1 Sb dzz 37 0.156575 1 Sb dyy + + Vector 35 Occ=0.000000D+00 E= 2.076206D-01 + MO Center= -4.8D-15, 2.7D-15, 4.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.703970 1 Sb dxy 36 0.578760 1 Sb dxz + 29 -0.559807 1 Sb dxy 30 -0.190141 1 Sb dxz + 23 0.188929 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.076206D-01 + MO Center= -1.3D-16, 2.7D-16, 2.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.767580 1 Sb dyz 32 -0.580705 1 Sb dyz + 36 -0.367766 1 Sb dxz 26 0.195981 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 7.088953D-01 + MO Center= 2.0D-16, 9.1D-16, 3.9D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.842541 1 Sb s 34 -2.613784 1 Sb dxx + 37 -2.613784 1 Sb dyy 39 -2.613784 1 Sb dzz + 28 -1.017533 1 Sb dxx 31 -1.017533 1 Sb dyy + 33 -1.017533 1 Sb dzz 5 0.707375 1 Sb s + 4 -0.457803 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.923634D+01 + MO Center= 3.8D-16, -5.7D-16, 1.9D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.934960 1 Sb dyy 22 -0.684020 1 Sb dxx + 23 0.332139 1 Sb dxy 27 -0.250940 1 Sb dzz + 24 0.175238 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.031600D+00 + MO Center= 3.5D-17, -2.9D-16, 1.9D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.196939 1 Sb s 3 0.693894 1 Sb s + 2 -0.265924 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.622441D+00 + MO Center= 2.8D-17, 2.9D-17, 5.0D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.938249 1 Sb px 14 -0.699122 1 Sb py + 10 -0.556350 1 Sb px 11 0.414556 1 Sb py + 7 -0.162990 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-3.622441D+00 + MO Center= 6.4D-17, -2.1D-16, 3.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.903538 1 Sb py 13 0.651185 1 Sb px + 11 -0.535768 1 Sb py 10 -0.386131 1 Sb px + 15 -0.363196 1 Sb pz 12 0.215363 1 Sb pz + 8 -0.156960 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.622441D+00 + MO Center= 4.4D-17, -9.4D-17, 1.1D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.112282 1 Sb pz 12 -0.659546 1 Sb pz + 13 0.260732 1 Sb px 14 0.259194 1 Sb py + 9 -0.193223 1 Sb pz 10 -0.154605 1 Sb px + 11 -0.153694 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.255958D+00 + MO Center= -1.7D-16, -1.4D-16, -2.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.391169 1 Sb dxz 28 -0.634412 1 Sb dxx + 24 -0.513547 1 Sb dxz 32 0.484464 1 Sb dyz + 31 0.335659 1 Sb dyy 33 0.298753 1 Sb dzz + 22 0.234192 1 Sb dxx 26 -0.178839 1 Sb dyz + + Vector 20 Occ=1.000000D+00 E=-1.255958D+00 + MO Center= -9.1D-17, -1.9D-16, -5.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.377724 1 Sb dyz 29 1.110397 1 Sb dxy + 26 -0.508583 1 Sb dyz 30 -0.493065 1 Sb dxz + 23 -0.409901 1 Sb dxy 24 0.182014 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.255958D+00 + MO Center= -3.0D-16, -5.5D-17, 2.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.440563 1 Sb dxy 32 -1.056203 1 Sb dyz + 23 -0.531780 1 Sb dxy 26 0.389895 1 Sb dyz + 30 0.346823 1 Sb dxz 31 0.163530 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.255958D+00 + MO Center= -7.8D-17, -1.4D-16, -3.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.994456 1 Sb dyy 33 -0.675082 1 Sb dzz + 30 -0.485794 1 Sb dxz 25 -0.367101 1 Sb dyy + 28 -0.319374 1 Sb dxx 27 0.249205 1 Sb dzz + 29 -0.247076 1 Sb dxy 24 0.179330 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.255958D+00 + MO Center= 1.2D-16, 5.7D-17, -2.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.926187 1 Sb dxz 28 0.781293 1 Sb dxx + 33 -0.762090 1 Sb dzz 32 0.376833 1 Sb dyz + 24 -0.341900 1 Sb dxz 22 -0.288412 1 Sb dxx + 27 0.281324 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.571575D-01 + MO Center= 3.7D-15, -6.0D-15, 2.5D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.643554 1 Sb s 4 0.572318 1 Sb s + 6 0.568083 1 Sb s 3 0.241377 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.001858D-01 + MO Center= -1.8D-14, 6.2D-15, -2.0D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.733561 1 Sb px 13 -0.380613 1 Sb px + 19 -0.337978 1 Sb px 17 0.279778 1 Sb py + 10 0.172524 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-1.001858D-01 + MO Center= -1.9D-15, -2.5D-15, 3.1D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.591766 1 Sb pz 17 0.470700 1 Sb py + 15 -0.307042 1 Sb pz 21 -0.272648 1 Sb pz + 14 -0.244225 1 Sb py 16 -0.216096 1 Sb px + 20 -0.216868 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-1.001858D-01 + MO Center= 3.0D-15, 4.2D-15, 4.4D-16, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.564455 1 Sb py 18 -0.515946 1 Sb pz + 14 -0.292871 1 Sb py 15 0.267702 1 Sb pz + 20 -0.260064 1 Sb py 21 0.237715 1 Sb pz + 16 -0.183394 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.163639D-01 + MO Center= 6.2D-14, -2.1D-13, -6.7D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.080341 1 Sb s 5 -1.870552 1 Sb s + 34 -1.274216 1 Sb dxx 37 -1.274216 1 Sb dyy + 39 -1.274216 1 Sb dzz 28 -0.534186 1 Sb dxx + 31 -0.534186 1 Sb dyy 33 -0.534186 1 Sb dzz + 4 -0.477421 1 Sb s 3 -0.349719 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.582633D-01 + MO Center= -3.7D-15, 1.2D-15, -8.3D-16, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.100874 1 Sb px 16 1.055142 1 Sb px + 21 0.723289 1 Sb pz 18 0.693243 1 Sb pz + 13 -0.365370 1 Sb px 15 -0.240053 1 Sb pz + 10 0.158886 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.582633D-01 + MO Center= 1.3D-15, 7.2D-15, -6.4D-15, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.021601 1 Sb pz 18 0.979162 1 Sb pz + 19 -0.614277 1 Sb px 16 -0.588759 1 Sb px + 20 -0.571061 1 Sb py 17 -0.547339 1 Sb py + 15 -0.339060 1 Sb pz 13 0.203873 1 Sb px + 14 0.189530 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.582633D-01 + MO Center= -7.1D-14, 2.1D-13, 7.5D-14, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.186996 1 Sb py 17 1.137687 1 Sb py + 21 0.424617 1 Sb pz 18 0.406978 1 Sb pz + 19 -0.397310 1 Sb px 14 -0.393953 1 Sb py + 16 -0.380805 1 Sb px 11 0.171316 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.016628D-01 + MO Center= 2.9D-14, -4.9D-15, 1.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.002502 1 Sb dxx 37 -0.746282 1 Sb dyy + 28 -0.319249 1 Sb dxx 39 -0.256221 1 Sb dzz + 31 0.237655 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 3.016628D-01 + MO Center= -2.0D-15, -1.8D-15, -4.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.009169 1 Sb dzz 37 -0.727135 1 Sb dyy + 33 -0.321372 1 Sb dzz 34 -0.282034 1 Sb dxx + 31 0.231558 1 Sb dyy + + Vector 34 Occ=0.000000D+00 E= 3.016628D-01 + MO Center= 2.1D-17, 2.4D-15, -1.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.157411 1 Sb dxz 38 -1.095424 1 Sb dyz + 35 0.844011 1 Sb dxy 30 -0.368580 1 Sb dxz + 32 0.348840 1 Sb dyz 29 -0.268777 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.016628D-01 + MO Center= -4.1D-15, -1.5D-16, 1.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.384263 1 Sb dxz 38 0.933100 1 Sb dyz + 35 -0.685444 1 Sb dxy 30 -0.440822 1 Sb dxz + 32 -0.297148 1 Sb dyz 29 0.218281 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.016628D-01 + MO Center= 1.2D-15, -1.3D-15, 9.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.440884 1 Sb dxy 38 1.089020 1 Sb dyz + 29 -0.458853 1 Sb dxy 32 -0.346801 1 Sb dyz + 23 0.154382 1 Sb dxy + + Vector 37 Occ=0.000000D+00 E= 7.741554D-01 + MO Center= 1.4D-15, -2.4D-17, -1.8D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.703293 1 Sb s 34 -2.577250 1 Sb dxx + 37 -2.577250 1 Sb dyy 39 -2.577250 1 Sb dzz + 28 -0.983755 1 Sb dxx 31 -0.983755 1 Sb dyy + 33 -0.983755 1 Sb dzz 5 0.715602 1 Sb s + 4 -0.422223 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 9 7 11 + overlap 1.000 1.000 0.754 0.667 0.758 1.000 0.936 0.899 0.859 0.660 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 14 12 11 15 17 17 16 19 21 + overlap 0.708 0.745 0.656 0.608 1.000 0.586 0.729 0.812 0.660 0.726 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 23 20 22 24 25 26 27 28 30 29 + overlap 0.747 0.905 0.762 1.000 0.898 0.942 0.943 1.000 0.898 0.964 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 35 36 34 37 38 39 + overlap 0.915 0.987 0.974 0.924 0.799 0.732 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + + Parallel integral file used 4 records with 0 large values + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.05E-4 3.07E-4 3.09E-4 5.15E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.36 0.36 0.36 0.37 0.37 0.37 0.37 0.0 0.0 0.0 +dft: xc 6 6 6 0.84 0.85 0.85 0.85 0.85 0.85 0.14 0.0 0.0 0.0 +dft:xcrho 42 63 96 0.18 0.18 0.18 0.17 0.18 0.18 1.92E-3 0.0 0.0 0.0 +dft:tabcd 42 63 96 0.23 0.24 0.25 0.24 0.25 0.25 2.62E-3 0.0 0.0 0.0 +dft:ebf 42 63 96 5.70E-2 6.55E-2 7.10E-2 6.10E-2 6.32E-2 6.59E-2 6.87E-4 0.0 0.0 0.0 +dft:excf 42 63 96 1.50E-2 1.60E-2 1.70E-2 1.46E-2 1.52E-2 1.60E-2 1.66E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.75E-3 3.00E-3 3.33E-3 3.34E-3 3.34E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 5.01E-5 5.15E-5 5.39E-5 8.98E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.94E-3 1.95E-3 1.96E-3 1.63E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 5.00E-3 6.16E-3 6.17E-3 6.17E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 0.85 0.85 0.85 0.85 0.85 0.85 0.14 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.75E-3 6.00E-3 5.71E-3 5.83E-3 5.87E-3 6.45E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 1.05E-2 1.30E-2 1.30E-2 1.31E-2 1.31E-2 1.31E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s + + + Task times cpu: 1.3s wall: 1.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F T F F 0.000000 1.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + LC-BNL 2007 Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.50 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 12.9 + Time prior to 1st pass: 12.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6305.3427930730 -6.31D+03 1.20D-02 3.11D+00 13.1 + 7.71D-03 3.11D+00 + d= 0,ls=0.0,diis 2 -6305.3684799331 -2.57D-02 2.24D-03 1.70D-03 13.3 + 1.18D-03 7.36D-04 + d= 0,ls=0.0,diis 3 -6305.3691400094 -6.60D-04 8.10D-04 6.02D-05 13.5 + 6.20D-04 1.61D-05 + d= 0,ls=0.0,diis 4 -6305.3691996848 -5.97D-05 1.60D-04 2.73D-06 13.7 + 2.37D-04 2.21D-06 + d= 0,ls=0.0,diis 5 -6305.3692034598 -3.77D-06 4.84D-05 1.02D-07 14.0 + 8.96D-05 2.19D-07 + d= 0,ls=0.0,diis 6 -6305.3692037954 -3.36D-07 8.13D-06 3.03D-09 14.2 + 2.12D-05 1.00D-08 + d= 0,ls=0.0,diis 7 -6305.3692038077 -1.23D-08 1.04D-06 1.04D-10 14.4 + 9.82D-07 3.32D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6305.369203807732 + One electron energy = -8690.733373820833 + Coulomb energy = 2541.554984641351 + Exchange-Corr. energy = -156.190814628251 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000070233 + + Total iterative time = 1.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.947257D+01 + MO Center= 3.9D-12, -1.9D-11, -7.3D-12, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.362758 1 Sb dxy 24 0.987084 1 Sb dxz + 26 0.350255 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.292528D+00 + MO Center= 2.9D-15, -9.7D-09, 9.7D-09, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.181949 1 Sb s 3 0.701010 1 Sb s + 2 -0.265101 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.887610D+00 + MO Center= 1.1D-09, -3.4D-09, 3.0D-09, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.135345 1 Sb px 10 -0.675480 1 Sb px + 15 -0.256806 1 Sb pz 7 -0.198340 1 Sb px + 12 0.152788 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.887610D+00 + MO Center= -8.7D-10, -4.8D-09, -2.0D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.027248 1 Sb pz 12 -0.611167 1 Sb pz + 14 0.484420 1 Sb py 11 -0.288208 1 Sb py + 13 0.269544 1 Sb px 9 -0.179456 1 Sb pz + 10 -0.160367 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.887610D+00 + MO Center= -2.7D-10, 6.4D-09, -1.2D-09, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.058440 1 Sb py 11 -0.629725 1 Sb py + 15 -0.491291 1 Sb pz 12 0.292296 1 Sb pz + 8 -0.184905 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.492256D+00 + MO Center= 1.9D-14, 2.8D-10, -1.4D-09, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.033669 1 Sb dxx 33 -0.715122 1 Sb dzz + 22 -0.382543 1 Sb dxx 31 -0.318547 1 Sb dyy + 27 0.264654 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.492256D+00 + MO Center= -2.4D-14, 2.8D-09, -1.7D-09, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.009665 1 Sb dyy 33 -0.780702 1 Sb dzz + 25 -0.373659 1 Sb dyy 27 0.288924 1 Sb dzz + 28 -0.228963 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.492256D+00 + MO Center= -1.6D-10, 2.4D-09, -2.3D-09, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.323670 1 Sb dxy 30 -1.266051 1 Sb dxz + 23 -0.489867 1 Sb dxy 24 0.468543 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.492256D+00 + MO Center= -4.3D-12, 2.8D-10, -3.0D-10, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.217156 1 Sb dxz 29 1.207314 1 Sb dxy + 32 -0.650853 1 Sb dyz 24 -0.450448 1 Sb dxz + 23 -0.446806 1 Sb dxy 26 0.240869 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.492256D+00 + MO Center= 1.6D-10, 2.0D-09, -2.1D-09, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.712127 1 Sb dyz 26 -0.633628 1 Sb dyz + 30 0.527572 1 Sb dxz 29 0.391121 1 Sb dxy + 24 -0.195245 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-6.583597D-01 + MO Center= 2.2D-14, 3.6D-10, -3.6D-10, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.615004 1 Sb s 6 0.515647 1 Sb s + 4 0.491335 1 Sb s 3 0.230768 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.237222D-01 + MO Center= 3.1D-09, -5.2D-08, 5.2D-08, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.892929 1 Sb px 13 -0.451677 1 Sb px + 19 -0.246640 1 Sb px 10 0.205396 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-3.237222D-01 + MO Center= 3.2D-10, -7.4D-08, 2.4D-08, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.695631 1 Sb pz 17 0.559918 1 Sb py + 15 -0.351876 1 Sb pz 14 -0.283228 1 Sb py + 21 -0.192143 1 Sb pz 12 0.160012 1 Sb pz + 20 -0.154657 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-3.237222D-01 + MO Center= -3.4D-09, 2.0D-07, -1.5D-07, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.695568 1 Sb py 18 -0.559977 1 Sb pz + 14 -0.351844 1 Sb py 15 0.283258 1 Sb pz + 20 -0.192126 1 Sb py 11 0.159998 1 Sb py + 21 0.154674 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.819957D-01 + MO Center= -5.3D-11, 6.3D-05, -6.3D-05, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.147239 1 Sb s 5 -1.889002 1 Sb s + 34 -1.308220 1 Sb dxx 37 -1.308220 1 Sb dyy + 39 -1.308220 1 Sb dzz 28 -0.531278 1 Sb dxx + 31 -0.531278 1 Sb dyy 33 -0.531278 1 Sb dzz + 4 -0.465707 1 Sb s 3 -0.354758 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.148894D-01 + MO Center= -1.4D-09, 6.1D-08, -4.8D-08, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.942725 1 Sb py 21 0.942924 1 Sb pz + 17 0.835006 1 Sb py 18 0.835182 1 Sb pz + 14 -0.283610 1 Sb py 15 -0.283669 1 Sb pz + 19 -0.199297 1 Sb px 16 -0.176525 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.148894D-01 + MO Center= -6.9D-10, 5.4D-08, -5.4D-08, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.333355 1 Sb px 16 1.181002 1 Sb px + 13 -0.401127 1 Sb px 10 0.174665 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.148894D-01 + MO Center= 2.1D-09, -6.2D-05, 6.2D-05, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.953395 1 Sb py 21 -0.953201 1 Sb pz + 17 0.844457 1 Sb py 18 -0.844286 1 Sb pz + 14 -0.286820 1 Sb py 15 0.286761 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 3.405076D-01 + MO Center= -7.4D-11, -1.4D-09, 1.4D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.803186 1 Sb dxy 29 -0.599677 1 Sb dxy + 23 0.203027 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 3.405076D-01 + MO Center= -9.8D-11, -4.3D-12, 1.4D-09, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.801251 1 Sb dxz 30 -0.599034 1 Sb dxz + 24 0.202809 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.405076D-01 + MO Center= 1.7D-10, -1.4D-09, 1.4D-09, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.798723 1 Sb dyz 32 -0.598193 1 Sb dyz + 26 0.202525 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.405076D-01 + MO Center= -3.0D-15, -1.3D-10, 1.8D-09, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.008267 1 Sb dzz 34 -0.733695 1 Sb dxx + 33 -0.335315 1 Sb dzz 37 -0.274572 1 Sb dyy + 28 0.244002 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 3.405076D-01 + MO Center= 2.4D-14, -1.7D-09, 1.2D-10, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.005722 1 Sb dyy 34 -0.740647 1 Sb dxx + 31 -0.334468 1 Sb dyy 39 -0.265075 1 Sb dzz + 28 0.246314 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.720339D-01 + MO Center= 1.0D-12, -1.1D-06, 1.1D-06, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.691622 1 Sb s 34 -2.587882 1 Sb dxx + 37 -2.587882 1 Sb dyy 39 -2.587882 1 Sb dzz + 28 -1.059844 1 Sb dxx 31 -1.059844 1 Sb dyy + 33 -1.059844 1 Sb dzz 5 0.838881 1 Sb s + 4 -0.541198 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.947022D+01 + MO Center= -1.6D-12, -2.2D-12, 9.8D-11, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.718142 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.287021D+00 + MO Center= 3.9D-15, -1.1D-08, 1.1D-08, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.178679 1 Sb s 3 0.701029 1 Sb s + 2 -0.265234 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.880672D+00 + MO Center= 1.5D-09, -3.0D-09, 2.6D-09, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.142641 1 Sb px 10 -0.679684 1 Sb px + 15 -0.235528 1 Sb pz 7 -0.199565 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-3.880672D+00 + MO Center= -2.2D-09, -1.9D-10, -8.2D-09, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.114322 1 Sb pz 12 -0.662839 1 Sb pz + 14 -0.275456 1 Sb py 13 0.216092 1 Sb px + 9 -0.194619 1 Sb pz 11 0.163851 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.880672D+00 + MO Center= 6.9D-10, 4.2D-09, 4.6D-09, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.133678 1 Sb py 11 -0.674353 1 Sb py + 15 0.259033 1 Sb pz 8 -0.198000 1 Sb py + 12 -0.154082 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.478178D+00 + MO Center= 1.2D-14, 1.8D-10, -2.1D-09, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.013822 1 Sb dxx 33 -0.786001 1 Sb dzz + 22 -0.375007 1 Sb dxx 27 0.290738 1 Sb dzz + 31 -0.227820 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.478178D+00 + MO Center= 3.7D-14, 3.7D-09, -1.7D-09, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.039128 1 Sb dyy 33 -0.716862 1 Sb dzz + 25 -0.384368 1 Sb dyy 28 -0.322266 1 Sb dxx + 27 0.265164 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.478178D+00 + MO Center= -1.1D-09, 3.1D-09, -6.6D-10, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.696169 1 Sb dxy 32 0.703204 1 Sb dyz + 23 -0.627404 1 Sb dxy 26 -0.260112 1 Sb dyz + 30 -0.153573 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.478178D+00 + MO Center= 7.2D-10, 2.7D-09, -2.3D-09, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.684055 1 Sb dyz 29 -0.717287 1 Sb dxy + 26 -0.622923 1 Sb dyz 23 0.265321 1 Sb dxy + 30 -0.211014 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.478178D+00 + MO Center= 3.8D-10, -3.5D-11, -2.8D-09, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.823995 1 Sb dxz 24 -0.674686 1 Sb dxz + 32 0.254031 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-4.855703D-01 + MO Center= -1.5D-13, 2.2D-07, -2.2D-07, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.640379 1 Sb s 4 0.579431 1 Sb s + 6 0.532416 1 Sb s 3 0.246255 1 Sb s + + Vector 25 Occ=0.000000D+00 E= 1.524755D-02 + MO Center= 1.4D-09, 1.3D-06, -1.3D-06, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.423916 1 Sb pz 17 0.416871 1 Sb py + 21 0.392170 1 Sb pz 20 -0.385652 1 Sb py + 15 0.246072 1 Sb pz 14 -0.241983 1 Sb py + + Vector 26 Occ=0.000000D+00 E= 1.524755D-02 + MO Center= 2.4D-11, 4.8D-09, 1.6D-08, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.423915 1 Sb py 18 0.416871 1 Sb pz + 20 -0.392169 1 Sb py 21 -0.385652 1 Sb pz + 14 -0.246072 1 Sb py 15 -0.241983 1 Sb pz + + Vector 27 Occ=0.000000D+00 E= 1.524755D-02 + MO Center= -1.4D-09, -5.9D-09, 5.9D-09, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.594546 1 Sb px 19 -0.550022 1 Sb px + 13 -0.345119 1 Sb px 10 0.158560 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 2.126933D-01 + MO Center= -2.9D-11, 3.6D-05, -3.6D-05, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.311395 1 Sb s 5 -1.836587 1 Sb s + 34 -1.379527 1 Sb dxx 37 -1.379527 1 Sb dyy + 39 -1.379527 1 Sb dzz 28 -0.576889 1 Sb dxx + 31 -0.576889 1 Sb dyy 33 -0.576889 1 Sb dzz + 4 -0.500069 1 Sb s 3 -0.350861 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.635893D-01 + MO Center= 3.4D-11, 4.0D-08, 4.1D-08, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965857 1 Sb py 18 0.968014 1 Sb pz + 20 0.886667 1 Sb py 21 0.888648 1 Sb pz + 14 -0.351541 1 Sb py 15 -0.352326 1 Sb pz + 11 0.154391 1 Sb py 12 0.154736 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.635893D-01 + MO Center= -5.7D-08, -3.0D-10, 3.5D-10, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.367453 1 Sb px 19 1.255337 1 Sb px + 13 -0.497709 1 Sb px 10 0.218585 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.635893D-01 + MO Center= 5.7D-08, -3.6D-05, 3.6D-05, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.968015 1 Sb py 18 -0.965856 1 Sb pz + 20 0.888648 1 Sb py 21 -0.886666 1 Sb pz + 14 -0.352326 1 Sb py 15 0.351541 1 Sb pz + 11 0.154736 1 Sb py 12 -0.154391 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 4.485997D-01 + MO Center= -9.0D-11, 6.3D-09, -6.3D-09, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806050 1 Sb dyz 32 -0.572851 1 Sb dyz + 26 0.193020 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 4.485997D-01 + MO Center= 1.2D-12, 7.6D-11, 7.3D-11, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.292223 1 Sb dxy 36 1.261863 1 Sb dxz + 29 -0.409873 1 Sb dxy 30 -0.400243 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 4.485997D-01 + MO Center= 8.8D-11, 6.2D-09, -6.3D-09, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.292423 1 Sb dxz 35 1.261739 1 Sb dxy + 30 0.409937 1 Sb dxz 29 -0.400204 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 4.485997D-01 + MO Center= 1.3D-13, 6.2D-09, -6.4D-09, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.910431 1 Sb dzz 37 0.895673 1 Sb dyy + 33 0.288775 1 Sb dzz 31 -0.284094 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 4.485997D-01 + MO Center= -5.8D-16, 2.2D-09, -2.0D-09, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.042755 1 Sb dxx 37 -0.534158 1 Sb dyy + 39 -0.508597 1 Sb dzz 28 -0.330746 1 Sb dxx + 31 0.169427 1 Sb dyy 33 0.161319 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 9.151494D-01 + MO Center= 9.6D-13, -1.0D-06, 1.0D-06, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.544507 1 Sb s 34 -2.553847 1 Sb dxx + 37 -2.553847 1 Sb dyy 39 -2.553847 1 Sb dzz + 28 -1.045257 1 Sb dxx 31 -1.045257 1 Sb dyy + 33 -1.045257 1 Sb dzz 5 0.865225 1 Sb s + 4 -0.544745 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 7 8 10 + overlap 1.000 1.000 0.902 0.889 0.793 1.000 0.891 0.988 0.902 0.996 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 14 13 15 16 17 18 19 20 + overlap 0.996 0.954 0.776 0.821 1.000 0.999 0.784 0.784 0.996 0.996 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 22 24 27 26 25 28 29 30 + overlap 0.740 0.657 0.737 0.999 0.973 0.967 0.967 0.999 0.962 0.962 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 33 34 32 35 36 37 38 39 + overlap 0.973 0.716 0.713 0.997 0.720 0.720 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7527 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 0.0 0.0 0.0 3.54E-4 3.57E-4 3.59E-4 5.13E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 7 7 7 1.5 1.5 1.5 1.5 1.5 1.5 0.22 0.0 0.0 0.0 +dft:xcrho 63 73 91 7.30E-2 7.47E-2 7.70E-2 7.43E-2 7.61E-2 7.78E-2 8.55E-4 0.0 0.0 0.0 +dft:tabcd 63 73 91 5.20E-2 6.02E-2 6.70E-2 5.92E-2 5.99E-2 6.08E-2 6.68E-4 0.0 0.0 0.0 +dft:ebf 63 73 91 2.10E-2 2.25E-2 2.30E-2 2.23E-2 2.28E-2 2.35E-2 2.58E-4 0.0 0.0 0.0 +dft:excf 63 73 91 2.60E-2 2.97E-2 3.20E-2 2.99E-2 3.09E-2 3.20E-2 3.51E-4 0.0 0.0 0.0 +dft:diag 15 15 15 2.00E-3 2.50E-3 3.00E-3 3.94E-3 3.94E-3 3.94E-3 2.63E-4 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 5.44E-5 5.81E-5 6.34E-5 9.06E-6 0.0 0.0 0.0 +dft:bld12 14 14 14 0.0 1.25E-3 2.00E-3 2.25E-3 2.25E-3 2.25E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 7 7 7 4.00E-3 5.00E-3 6.00E-3 7.22E-3 7.22E-3 7.23E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 7 7 7 1.5 1.5 1.5 1.5 1.5 1.5 0.22 0.0 0.0 0.0 +dft:dgemm 106 106 106 3.00E-3 4.25E-3 5.00E-3 6.70E-3 6.82E-3 6.86E-3 6.47E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 7.50E-3 1.10E-2 1.24E-2 1.24E-2 1.24E-2 1.24E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.7 1.7 1.7 1.8 1.8 1.8 1.8 0.0 0.0 0.0 +dft:total 1 1 1 1.8 1.8 1.8 1.8 1.8 1.8 1.8 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.66D+02 + with a timing overhead of 1.40D-04s + + + Task times cpu: 1.8s wall: 1.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F T T F 0.000000 1.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.19 + Beta : 0.46 + Gamma : 0.33 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 14.6 + Time prior to 1st pass: 14.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6312.4807781185 -6.31D+03 1.13D-02 5.49D-01 14.9 + 6.20D-03 5.47D-01 + d= 0,ls=0.0,diis 2 -6312.4955164838 -1.47D-02 1.55D-03 9.64D-04 15.2 + 1.80D-03 3.66D-04 + d= 0,ls=0.0,diis 3 -6312.4958755303 -3.59D-04 5.29D-04 5.44D-05 15.5 + 4.18D-04 6.57D-05 + d= 0,ls=0.0,diis 4 -6312.4959038773 -2.83D-05 9.37D-05 1.53D-06 15.7 + 1.91D-04 1.00D-06 + d= 0,ls=0.0,diis 5 -6312.4959055093 -1.63D-06 2.07D-05 2.05D-08 16.0 + 5.12D-05 5.23D-08 + d= 0,ls=0.0,diis 6 -6312.4959055835 -7.42D-08 2.29D-06 2.69D-10 16.3 + 4.81D-06 5.60D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6312.495905583490 + One electron energy = -8691.275253591595 + Coulomb energy = 2542.144758441703 + Exchange-Corr. energy = -163.365410433597 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000081435 + + Total iterative time = 1.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.961370D+01 + MO Center= -6.9D-17, 3.1D-18, 1.2D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.806134 1 Sb dxx 27 -0.786596 1 Sb dzz + 24 -0.644442 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.314753D+00 + MO Center= -2.7D-16, 1.6D-16, -1.8D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.195288 1 Sb s 3 0.696511 1 Sb s + 2 -0.264534 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.867035D+00 + MO Center= 1.0D-16, -5.3D-17, -2.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.011241 1 Sb py 11 -0.599382 1 Sb py + 15 0.584189 1 Sb pz 12 -0.346260 1 Sb pz + 8 -0.175593 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.867035D+00 + MO Center= -3.9D-16, -3.2D-16, -6.7D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.976092 1 Sb pz 12 -0.578548 1 Sb pz + 14 -0.540764 1 Sb py 13 -0.350917 1 Sb px + 11 0.320522 1 Sb py 10 0.207995 1 Sb px + 9 -0.169490 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.867035D+00 + MO Center= 2.1D-15, 2.8D-18, -3.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.113886 1 Sb px 10 -0.660222 1 Sb px + 15 0.272565 1 Sb pz 14 -0.230846 1 Sb py + 7 -0.193417 1 Sb px 12 -0.161555 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.424074D+00 + MO Center= -2.2D-16, -2.0D-16, 5.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.027905 1 Sb dyy 28 -0.738369 1 Sb dxx + 25 -0.379055 1 Sb dyy 33 -0.289536 1 Sb dzz + 22 0.272284 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.424074D+00 + MO Center= -7.6D-16, 3.8D-17, 1.0D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.019733 1 Sb dzz 28 -0.760600 1 Sb dxx + 27 -0.376042 1 Sb dzz 22 0.280482 1 Sb dxx + 31 -0.259133 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.424074D+00 + MO Center= -3.9D-18, -1.6D-16, 8.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.825280 1 Sb dyz 26 -0.673099 1 Sb dyz + 29 -0.189925 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.424074D+00 + MO Center= -1.8D-16, 3.1D-17, -2.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.788978 1 Sb dxy 23 -0.659712 1 Sb dxy + 30 -0.374849 1 Sb dxz 32 0.173945 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.424074D+00 + MO Center= 6.4D-16, 4.8D-17, 3.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.796403 1 Sb dxz 24 -0.662450 1 Sb dxz + 29 0.366948 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-5.664071D-01 + MO Center= -5.3D-15, -5.3D-15, 1.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.631562 1 Sb s 6 0.495609 1 Sb s + 4 0.489159 1 Sb s 3 0.229117 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.671571D-01 + MO Center= -9.3D-15, -2.6D-15, 1.8D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.758739 1 Sb pz 15 -0.382662 1 Sb pz + 16 0.313884 1 Sb px 17 0.305579 1 Sb py + 21 -0.230039 1 Sb pz 12 0.173133 1 Sb pz + 13 -0.158304 1 Sb px 14 -0.154116 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-2.671571D-01 + MO Center= -7.8D-16, 1.8D-15, -7.9D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.817075 1 Sb py 14 -0.412083 1 Sb py + 18 -0.314114 1 Sb pz 20 -0.247725 1 Sb py + 11 0.186444 1 Sb py 15 0.158420 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-2.671571D-01 + MO Center= 2.7D-16, 5.2D-16, -3.1D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.817164 1 Sb px 13 -0.412128 1 Sb px + 18 -0.305343 1 Sb pz 19 -0.247752 1 Sb px + 10 0.186464 1 Sb px 15 0.153997 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.440774D-01 + MO Center= 3.9D-15, 1.3D-13, 1.2D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.052983 1 Sb s 5 -1.906968 1 Sb s + 34 -1.262729 1 Sb dxx 37 -1.262729 1 Sb dyy + 39 -1.262729 1 Sb dzz 28 -0.503173 1 Sb dxx + 31 -0.503173 1 Sb dyy 33 -0.503173 1 Sb dzz + 4 -0.432315 1 Sb s 3 -0.349854 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.805367D-01 + MO Center= 2.6D-14, -4.2D-15, 1.4D-15, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.323405 1 Sb px 16 1.187604 1 Sb px + 13 -0.403146 1 Sb px 20 -0.227261 1 Sb py + 17 -0.203941 1 Sb py 10 0.174831 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.805367D-01 + MO Center= 1.4D-15, -1.0D-15, -2.1D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.340037 1 Sb pz 18 1.202530 1 Sb pz + 15 -0.408213 1 Sb pz 12 0.177028 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.805367D-01 + MO Center= -2.2D-14, -1.2D-13, 7.4D-15, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.321712 1 Sb py 17 1.186086 1 Sb py + 14 -0.402630 1 Sb py 19 0.231456 1 Sb px + 16 0.207705 1 Sb px 11 0.174608 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.890686D-01 + MO Center= 7.6D-16, 4.3D-15, -1.8D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.040252 1 Sb dzz 34 -0.581168 1 Sb dxx + 37 -0.459084 1 Sb dyy 33 -0.341853 1 Sb dzz + 28 0.190987 1 Sb dxx 31 0.150867 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 2.890686D-01 + MO Center= 4.0D-15, -7.7D-16, 3.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.936127 1 Sb dyy 34 0.865642 1 Sb dxx + 31 0.307635 1 Sb dyy 28 -0.284472 1 Sb dxx + + Vector 34 Occ=0.000000D+00 E= 2.890686D-01 + MO Center= 9.8D-16, 3.1D-16, 5.8D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.532172 1 Sb dxy 38 0.822780 1 Sb dyz + 29 -0.503511 1 Sb dxy 36 0.486580 1 Sb dxz + 32 -0.270387 1 Sb dyz 23 0.169710 1 Sb dxy + 30 -0.159903 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 2.890686D-01 + MO Center= -2.4D-16, 1.6D-15, -8.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.595413 1 Sb dyz 35 -0.711130 1 Sb dxy + 32 -0.524294 1 Sb dyz 36 -0.458507 1 Sb dxz + 29 0.233696 1 Sb dxy 26 0.176714 1 Sb dyz + 30 0.150677 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 2.890686D-01 + MO Center= 1.4D-15, -2.9D-16, 1.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.677584 1 Sb dxz 35 -0.638765 1 Sb dxy + 30 -0.551297 1 Sb dxz 29 0.209915 1 Sb dxy + 38 0.197403 1 Sb dyz 24 0.185816 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 8.113084D-01 + MO Center= -2.3D-16, 1.4D-16, -1.4D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.763034 1 Sb s 34 -2.603369 1 Sb dxx + 37 -2.603369 1 Sb dyy 39 -2.603369 1 Sb dzz + 28 -1.054265 1 Sb dxx 31 -1.054265 1 Sb dyy + 33 -1.054265 1 Sb dzz 5 0.795347 1 Sb s + 4 -0.527670 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.961131D+01 + MO Center= 4.3D-16, -1.4D-16, -4.2D-18, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -0.885501 1 Sb dyy 22 0.813447 1 Sb dxx + 23 -0.224659 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.307675D+00 + MO Center= -1.0D-16, 2.1D-16, 2.1D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.188664 1 Sb s 3 0.696042 1 Sb s + 2 -0.264534 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.858736D+00 + MO Center= -6.0D-17, 1.3D-16, -3.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.128966 1 Sb pz 12 -0.669029 1 Sb pz + 14 0.274967 1 Sb py 9 -0.195990 1 Sb pz + 11 -0.162946 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.858736D+00 + MO Center= 8.1D-17, -6.5D-16, -1.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.113858 1 Sb py 11 -0.660075 1 Sb py + 13 -0.270917 1 Sb px 15 -0.237206 1 Sb pz + 8 -0.193367 1 Sb py 10 0.160546 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.858736D+00 + MO Center= 6.4D-17, 1.3D-16, -5.7D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.129945 1 Sb px 10 -0.669609 1 Sb px + 14 0.232499 1 Sb py 15 -0.198773 1 Sb pz + 7 -0.196160 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.411030D+00 + MO Center= 4.9D-17, 2.1D-16, -1.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.064004 1 Sb dxx 33 -0.547432 1 Sb dzz + 31 -0.516572 1 Sb dyy 22 -0.392189 1 Sb dxx + 27 0.201782 1 Sb dzz 25 0.190407 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.411030D+00 + MO Center= -7.2D-19, 4.5D-17, -7.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.930398 1 Sb dyy 33 -0.912437 1 Sb dzz + 25 -0.342943 1 Sb dyy 27 0.336322 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.411030D+00 + MO Center= 4.7D-16, -9.1D-16, -3.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.737184 1 Sb dxy 23 -0.640322 1 Sb dxy + 30 0.615884 1 Sb dxz 24 -0.227014 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.411030D+00 + MO Center= 1.2D-16, -9.0D-17, 1.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.398482 1 Sb dxz 32 -1.098321 1 Sb dyz + 24 -0.515477 1 Sb dxz 29 -0.485726 1 Sb dxy + 26 0.404839 1 Sb dyz 23 0.179038 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.411030D+00 + MO Center= -1.6D-16, -1.7D-16, 1.4D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.480326 1 Sb dyz 30 1.030548 1 Sb dxz + 26 -0.545645 1 Sb dyz 24 -0.379858 1 Sb dxz + 29 -0.379227 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-4.320445D-01 + MO Center= 1.7D-16, 3.2D-16, 9.6D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646308 1 Sb s 4 0.559551 1 Sb s + 6 0.532591 1 Sb s 3 0.240653 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-2.315915D-02 + MO Center= -3.0D-15, -8.6D-15, 4.5D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.683022 1 Sb py 20 -0.465331 1 Sb py + 14 -0.373087 1 Sb py 11 0.169755 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-2.315915D-02 + MO Center= 3.3D-15, -1.3D-15, -2.0D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.658574 1 Sb px 19 -0.448675 1 Sb px + 13 -0.359733 1 Sb px 18 0.181150 1 Sb pz + 10 0.163679 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-2.315915D-02 + MO Center= 4.3D-16, -7.4D-16, 5.9D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.659248 1 Sb pz 21 -0.449134 1 Sb pz + 15 -0.360101 1 Sb pz 16 -0.181148 1 Sb px + 12 0.163846 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.868941D-01 + MO Center= -5.0D-14, -2.8D-14, 1.3D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.211499 1 Sb s 5 -1.856536 1 Sb s + 34 -1.333293 1 Sb dxx 37 -1.333293 1 Sb dyy + 39 -1.333293 1 Sb dzz 28 -0.552938 1 Sb dxx + 31 -0.552938 1 Sb dyy 33 -0.552938 1 Sb dzz + 4 -0.479484 1 Sb s 3 -0.348758 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.275202D-01 + MO Center= 4.8D-17, -2.1D-15, -9.9D-15, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.306032 1 Sb pz 21 1.270381 1 Sb pz + 15 -0.463872 1 Sb pz 17 0.216414 1 Sb py + 20 0.210507 1 Sb py 12 0.202240 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.275202D-01 + MO Center= 3.3D-14, -1.2D-14, 3.6D-15, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.264189 1 Sb px 19 1.229679 1 Sb px + 13 -0.449010 1 Sb px 17 -0.378846 1 Sb py + 20 -0.368504 1 Sb py 10 0.195761 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.275202D-01 + MO Center= 1.3D-14, 4.2D-14, -5.9D-15, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.251256 1 Sb py 20 1.217100 1 Sb py + 14 -0.444417 1 Sb py 16 0.392914 1 Sb px + 19 0.382189 1 Sb px 11 0.193758 1 Sb py + 18 -0.189678 1 Sb pz 21 -0.184500 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 3.930051D-01 + MO Center= -1.6D-15, 4.5D-15, 1.6D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.004810 1 Sb dzz 37 -0.744204 1 Sb dyy + 33 -0.317227 1 Sb dzz 34 -0.260606 1 Sb dxx + 31 0.234951 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 3.930051D-01 + MO Center= 1.5D-15, 4.1D-15, -1.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.009793 1 Sb dxx 37 -0.730588 1 Sb dyy + 28 -0.318800 1 Sb dxx 39 -0.279206 1 Sb dzz + 31 0.230652 1 Sb dyy + + Vector 34 Occ=0.000000D+00 E= 3.930051D-01 + MO Center= 4.1D-15, 2.5D-15, -4.6D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.755424 1 Sb dxy 29 -0.554202 1 Sb dxy + 36 -0.422719 1 Sb dxz 23 0.186040 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.930051D-01 + MO Center= 5.0D-17, 1.8D-15, -3.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.432518 1 Sb dyz 36 1.078465 1 Sb dxz + 32 -0.452258 1 Sb dyz 30 -0.340480 1 Sb dxz + 35 0.218173 1 Sb dxy 26 0.151819 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 3.930051D-01 + MO Center= -8.0D-16, 4.4D-16, 1.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.386008 1 Sb dxz 38 -1.099134 1 Sb dyz + 30 -0.437574 1 Sb dxz 35 0.365624 1 Sb dxy + 32 0.347006 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 8.654285D-01 + MO Center= 6.0D-16, 6.3D-16, -2.2D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.622616 1 Sb s 34 -2.569202 1 Sb dxx + 37 -2.569202 1 Sb dyy 39 -2.569202 1 Sb dzz + 28 -1.032906 1 Sb dxx 31 -1.032906 1 Sb dyy + 33 -1.032906 1 Sb dzz 5 0.816138 1 Sb s + 4 -0.515347 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 7 8 14 + overlap 1.000 1.000 0.914 0.979 0.927 1.000 0.807 0.805 0.910 0.895 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 13 12 15 17 16 18 20 19 + overlap 0.872 0.745 0.888 0.777 1.000 0.708 0.660 0.840 0.729 0.729 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 23 21 22 24 27 25 26 28 30 29 + overlap 0.801 0.851 0.658 1.000 0.730 0.925 0.793 1.000 0.981 0.984 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 36 35 37 38 39 + overlap 0.977 0.943 0.943 0.774 0.812 0.599 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7518 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.03E-4 3.05E-4 3.07E-4 5.12E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.6 1.6 1.6 1.6 1.6 1.6 0.27 0.0 0.0 0.0 +dft:xcrho 48 61 90 0.17 0.18 0.19 0.18 0.18 0.19 2.06E-3 0.0 0.0 0.0 +dft:tabcd 48 61 90 0.23 0.24 0.25 0.24 0.25 0.25 2.83E-3 0.0 0.0 0.0 +dft:ebf 48 61 90 5.70E-2 6.35E-2 6.80E-2 6.01E-2 6.42E-2 6.83E-2 7.59E-4 0.0 0.0 0.0 +dft:excf 48 61 90 2.00E-2 2.37E-2 2.80E-2 2.22E-2 2.37E-2 2.48E-2 2.76E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 3.35E-3 3.35E-3 3.35E-3 2.58E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.79E-5 5.02E-5 5.29E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 4.00E-3 4.25E-3 5.00E-3 2.00E-3 2.00E-3 2.00E-3 1.67E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.25E-3 6.00E-3 6.18E-3 6.18E-3 6.19E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.6 1.6 1.6 1.6 1.6 1.6 0.27 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 5.00E-3 6.00E-3 5.76E-3 5.88E-3 5.93E-3 6.51E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.00E-2 1.02E-2 1.10E-2 1.25E-2 1.26E-2 1.26E-2 1.26E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.8 1.8 1.8 1.8 1.8 1.8 1.8 0.0 0.0 0.0 +dft:total 1 1 1 1.8 1.9 1.9 1.9 1.9 1.9 1.9 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 1.9s wall: 1.9s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F T F F 0.000000 1.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-LSD Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.50 + Beta : 0.50 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 16.5 + Time prior to 1st pass: 16.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6308.8737142440 -6.31D+03 9.77D-03 7.86D-01 16.7 + 4.51D-03 7.79D-01 + d= 0,ls=0.0,diis 2 -6308.8876644088 -1.40D-02 1.97D-03 1.05D-03 16.9 + 1.18D-03 1.55D-04 + d= 0,ls=0.0,diis 3 -6308.8882263511 -5.62D-04 7.08D-04 4.69D-05 17.1 + 6.06D-04 2.07D-05 + d= 0,ls=0.0,diis 4 -6308.8882791970 -5.28D-05 1.94D-04 3.35D-06 17.4 + 2.93D-04 2.97D-06 + d= 0,ls=0.0,diis 5 -6308.8882844207 -5.22D-06 4.41D-05 6.73D-08 17.6 + 1.04D-04 2.29D-07 + d= 0,ls=0.0,diis 6 -6308.8882847420 -3.21D-07 4.64D-06 1.61D-09 17.8 + 9.37D-06 1.83D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6308.888284741987 + One electron energy = -8691.307768829904 + Coulomb energy = 2542.179018642543 + Exchange-Corr. energy = -159.759534554627 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000076978 + + Total iterative time = 1.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.009641D+01 + MO Center= 5.8D-17, 1.6D-16, -1.9D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.971266 1 Sb dzz 22 -0.528093 1 Sb dxx + 25 -0.443173 1 Sb dyy 26 0.323335 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.629751D+00 + MO Center= 4.1D-19, 7.0D-18, 4.4D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.185615 1 Sb s 3 0.701274 1 Sb s + 2 -0.262508 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.121102D+00 + MO Center= 4.5D-16, 6.1D-16, -1.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.114630 1 Sb py 11 -0.659976 1 Sb py + 15 -0.348052 1 Sb pz 12 0.206082 1 Sb pz + 8 -0.193335 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.121102D+00 + MO Center= 3.9D-17, -7.5D-17, 1.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.027315 1 Sb pz 12 -0.608276 1 Sb pz + 13 0.438522 1 Sb px 14 0.346698 1 Sb py + 10 -0.259650 1 Sb px 11 -0.205281 1 Sb py + 9 -0.178190 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-4.121102D+00 + MO Center= 3.8D-16, -5.3D-17, 2.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.082237 1 Sb px 10 -0.640796 1 Sb px + 15 -0.437449 1 Sb pz 12 0.259015 1 Sb pz + 7 -0.187716 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.558211D+00 + MO Center= -1.4D-17, 5.5D-17, -1.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.813793 1 Sb dyz 26 -0.667529 1 Sb dyz + 30 -0.288413 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.558211D+00 + MO Center= 1.0D-15, 2.0D-17, -1.1D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.793639 1 Sb dxz 24 -0.660112 1 Sb dxz + 32 0.290164 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.558211D+00 + MO Center= -1.1D-16, -4.8D-17, 3.8D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.830164 1 Sb dxy 23 -0.673554 1 Sb dxy + 30 -0.153317 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.558211D+00 + MO Center= 3.7D-16, -4.1D-17, -4.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.055094 1 Sb dyy 33 -0.563400 1 Sb dzz + 28 -0.491694 1 Sb dxx 25 -0.388306 1 Sb dyy + 27 0.207348 1 Sb dzz 22 0.180958 1 Sb dxx + 30 0.166099 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.558211D+00 + MO Center= 5.8D-17, 4.1D-18, 2.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.931316 1 Sb dxx 33 -0.898199 1 Sb dzz + 22 -0.342752 1 Sb dxx 27 0.330564 1 Sb dzz + 30 -0.150855 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-6.489576D-01 + MO Center= -1.1D-15, 9.2D-17, 1.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.629227 1 Sb s 6 0.511211 1 Sb s + 4 0.456838 1 Sb s 3 0.225544 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.178675D-01 + MO Center= -1.6D-15, 1.1D-15, 3.7D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.783661 1 Sb pz 15 -0.394670 1 Sb pz + 17 0.362744 1 Sb py 21 -0.229264 1 Sb pz + 14 -0.182686 1 Sb py 16 -0.183033 1 Sb px + 12 0.178311 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.178675D-01 + MO Center= 1.8D-15, 3.3D-15, 7.6D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.688497 1 Sb px 17 -0.422220 1 Sb py + 18 0.356245 1 Sb pz 13 -0.346743 1 Sb px + 14 0.212640 1 Sb py 19 -0.201423 1 Sb px + 15 -0.179413 1 Sb pz 10 0.156658 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.178675D-01 + MO Center= -5.0D-16, 1.4D-15, 1.2D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.685095 1 Sb py 16 0.521229 1 Sb px + 14 -0.345030 1 Sb py 13 -0.262503 1 Sb px + 20 -0.200428 1 Sb py 18 -0.195381 1 Sb pz + 11 0.155884 1 Sb py 19 -0.152488 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.785993D-01 + MO Center= 1.7D-14, 4.9D-14, -1.2D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.146974 1 Sb s 5 -1.902341 1 Sb s + 34 -1.306367 1 Sb dxx 37 -1.306367 1 Sb dyy + 39 -1.306367 1 Sb dzz 28 -0.515102 1 Sb dxx + 31 -0.515102 1 Sb dyy 33 -0.515102 1 Sb dzz + 4 -0.433426 1 Sb s 3 -0.350870 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.148814D-01 + MO Center= -4.0D-16, -4.5D-15, -3.1D-15, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.270212 1 Sb py 17 1.134102 1 Sb py + 21 0.444351 1 Sb pz 18 0.396736 1 Sb pz + 14 -0.384368 1 Sb py 11 0.166412 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 2.148814D-01 + MO Center= 5.6D-14, -2.2D-14, 7.1D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.042200 1 Sb pz 18 0.930523 1 Sb pz + 19 0.777900 1 Sb px 16 0.694544 1 Sb px + 20 -0.346990 1 Sb py 15 -0.315371 1 Sb pz + 17 -0.309808 1 Sb py 13 -0.235394 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.148814D-01 + MO Center= -7.9D-14, -1.9D-14, 5.0D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.098070 1 Sb px 16 0.980406 1 Sb px + 21 -0.726693 1 Sb pz 18 -0.648824 1 Sb pz + 13 -0.332277 1 Sb px 20 0.279054 1 Sb py + 17 0.249152 1 Sb py 15 0.219898 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 3.353693D-01 + MO Center= 1.5D-15, -8.8D-15, -5.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.009084 1 Sb dyy 39 -0.731881 1 Sb dzz + 31 -0.330292 1 Sb dyy 34 -0.277203 1 Sb dxx + 33 0.239558 1 Sb dzz + + Vector 33 Occ=0.000000D+00 E= 3.353693D-01 + MO Center= 2.2D-15, -5.1D-16, 3.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.005147 1 Sb dxx 39 -0.742638 1 Sb dzz + 28 -0.329003 1 Sb dxx 37 -0.262509 1 Sb dyy + 33 0.243079 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 3.353693D-01 + MO Center= 2.3D-16, 2.8D-16, 4.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.439095 1 Sb dxy 36 1.088250 1 Sb dxz + 29 -0.471043 1 Sb dxy 30 -0.356205 1 Sb dxz + 23 0.158409 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.353693D-01 + MO Center= 2.2D-15, 5.4D-16, -6.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.435790 1 Sb dxz 35 -1.091089 1 Sb dxy + 30 -0.469961 1 Sb dxz 29 0.357134 1 Sb dxy + 24 0.158045 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 3.353693D-01 + MO Center= 1.2D-16, -1.7D-15, -2.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.801602 1 Sb dyz 32 -0.589698 1 Sb dyz + 26 0.198311 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 8.753684D-01 + MO Center= -2.3D-16, 3.4D-16, -4.4D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.705248 1 Sb s 34 -2.598700 1 Sb dxx + 37 -2.598700 1 Sb dyy 39 -2.598700 1 Sb dzz + 28 -1.095492 1 Sb dxx 31 -1.095492 1 Sb dyy + 33 -1.095492 1 Sb dzz 5 0.874264 1 Sb s + 4 -0.605267 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.009363D+01 + MO Center= 1.4D-17, 9.3D-17, -2.1D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984021 1 Sb dzz 25 -0.546290 1 Sb dyy + 22 -0.437731 1 Sb dxx 23 -0.205075 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.619893D+00 + MO Center= -4.3D-17, -1.8D-16, 5.1D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.177070 1 Sb s 3 0.700636 1 Sb s + 2 -0.262432 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.109031D+00 + MO Center= -3.4D-16, -4.4D-16, 2.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.073868 1 Sb py 11 -0.635800 1 Sb py + 15 -0.415566 1 Sb pz 12 0.246043 1 Sb pz + 13 0.208132 1 Sb px 8 -0.186256 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.109031D+00 + MO Center= 9.3D-17, 7.9D-17, 4.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.065153 1 Sb pz 12 -0.630640 1 Sb pz + 14 0.447936 1 Sb py 11 -0.265208 1 Sb py + 9 -0.184745 1 Sb pz 13 -0.184414 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.109031D+00 + MO Center= -9.8D-17, -4.1D-16, -5.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.136608 1 Sb px 10 -0.672947 1 Sb px + 15 0.248918 1 Sb pz 7 -0.197138 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.544058D+00 + MO Center= 1.3D-16, 2.3D-16, -4.9D-18, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.975875 1 Sb dyy 28 -0.857410 1 Sb dxx + 25 -0.358976 1 Sb dyy 22 0.315399 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.544058D+00 + MO Center= -5.0D-17, -9.2D-18, -3.9D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.058695 1 Sb dzz 28 -0.631834 1 Sb dxx + 31 -0.426861 1 Sb dyy 27 -0.389442 1 Sb dzz + 22 0.232421 1 Sb dxx 25 0.157021 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.544058D+00 + MO Center= 1.5D-16, 3.1D-17, 1.2D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.478053 1 Sb dxy 30 0.790458 1 Sb dxz + 32 0.771218 1 Sb dyz 23 -0.543703 1 Sb dxy + 24 -0.290771 1 Sb dxz 26 -0.283693 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.544058D+00 + MO Center= -6.4D-17, -2.7D-16, 2.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.185985 1 Sb dyz 29 1.095888 1 Sb dxy + 30 -0.892590 1 Sb dxz 26 0.436266 1 Sb dyz + 23 -0.403123 1 Sb dxy 24 0.328340 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.544058D+00 + MO Center= -1.6D-16, 5.5D-17, 4.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.408057 1 Sb dxz 32 -1.184383 1 Sb dyz + 24 -0.517955 1 Sb dxz 26 0.435676 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-4.733104D-01 + MO Center= 2.6D-15, 8.5D-16, -2.4D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.637737 1 Sb s 6 0.548050 1 Sb s + 4 0.529451 1 Sb s 3 0.236454 1 Sb s + + Vector 25 Occ=0.000000D+00 E= 1.354188D-02 + MO Center= 2.3D-15, -4.2D-15, -7.0D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.550659 1 Sb px 19 -0.523216 1 Sb px + 13 -0.318514 1 Sb px 17 -0.197978 1 Sb py + 20 0.188111 1 Sb py + + Vector 26 Occ=0.000000D+00 E= 1.354188D-02 + MO Center= -2.1D-16, 1.9D-15, -3.5D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.524467 1 Sb py 20 -0.498329 1 Sb py + 14 -0.303364 1 Sb py 16 0.201001 1 Sb px + 19 -0.190984 1 Sb px 18 -0.169101 1 Sb pz + 21 0.160673 1 Sb pz + + Vector 27 Occ=0.000000D+00 E= 1.354188D-02 + MO Center= 2.8D-17, 4.7D-16, -5.9D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.560201 1 Sb pz 21 -0.532282 1 Sb pz + 15 -0.324034 1 Sb pz 17 0.172631 1 Sb py + 20 -0.164027 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 2.134233D-01 + MO Center= -6.5D-14, -2.2D-14, 5.5D-15, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.320320 1 Sb s 5 -1.854042 1 Sb s + 34 -1.384170 1 Sb dxx 37 -1.384170 1 Sb dyy + 39 -1.384170 1 Sb dzz 28 -0.563242 1 Sb dxx + 31 -0.563242 1 Sb dyy 33 -0.563242 1 Sb dzz + 4 -0.474478 1 Sb s 3 -0.349390 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.663635D-01 + MO Center= 7.8D-15, -1.2D-14, 3.3D-15, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.127391 1 Sb py 20 1.029695 1 Sb py + 16 -0.722163 1 Sb px 19 -0.659583 1 Sb px + 14 -0.408778 1 Sb py 18 -0.294721 1 Sb pz + 21 -0.269182 1 Sb pz 13 0.261848 1 Sb px + 11 0.178475 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 2.663635D-01 + MO Center= 5.7D-14, 3.3D-14, -1.2D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.164300 1 Sb px 19 1.063406 1 Sb px + 17 0.683902 1 Sb py 20 0.624637 1 Sb py + 13 -0.422161 1 Sb px 14 -0.247974 1 Sb py + 18 -0.236800 1 Sb pz 21 -0.216280 1 Sb pz + 10 0.184318 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.663635D-01 + MO Center= 2.0D-16, 8.5D-16, 3.1D-15, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.317746 1 Sb pz 21 1.203555 1 Sb pz + 15 -0.477799 1 Sb pz 17 0.375045 1 Sb py + 20 0.342545 1 Sb py 12 0.208609 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 4.428416D-01 + MO Center= -4.9D-15, -4.6D-15, 2.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.002719 1 Sb dyy 34 -0.749689 1 Sb dxx + 31 -0.313486 1 Sb dyy 39 -0.253030 1 Sb dzz + 28 0.234380 1 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 4.428416D-01 + MO Center= 5.7D-15, -3.4D-16, 3.6D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.011753 1 Sb dzz 34 -0.725007 1 Sb dxx + 33 -0.316311 1 Sb dzz 37 -0.286746 1 Sb dyy + 28 0.226663 1 Sb dxx + + Vector 34 Occ=0.000000D+00 E= 4.428416D-01 + MO Center= -1.4D-16, -7.8D-17, 9.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.713400 1 Sb dxz 38 -0.544130 1 Sb dyz + 30 -0.535671 1 Sb dxz 24 0.179293 1 Sb dxz + 35 -0.176607 1 Sb dxy 32 0.170115 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 4.428416D-01 + MO Center= -3.1D-15, 7.0D-15, 5.8D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.765467 1 Sb dxy 29 -0.551949 1 Sb dxy + 38 0.272189 1 Sb dyz 36 0.268414 1 Sb dxz + 23 0.184741 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 4.428416D-01 + MO Center= -1.1D-16, 2.1D-16, 4.9D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.700836 1 Sb dyz 32 -0.531743 1 Sb dyz + 36 0.505194 1 Sb dxz 35 -0.339033 1 Sb dxy + 26 0.177978 1 Sb dyz 30 -0.157942 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 9.205161D-01 + MO Center= -4.4D-16, -1.2D-16, -5.6D-17, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.548370 1 Sb s 34 -2.561732 1 Sb dxx + 37 -2.561732 1 Sb dyy 39 -2.561732 1 Sb dzz + 28 -1.081175 1 Sb dxx 31 -1.081175 1 Sb dyy + 33 -1.081175 1 Sb dzz 5 0.911555 1 Sb s + 4 -0.606436 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 7 9 13 + overlap 1.000 1.000 0.866 0.749 0.695 1.000 0.849 0.973 0.875 0.860 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 10 11 14 15 16 17 18 23 23 + overlap 0.801 0.815 0.809 0.973 1.000 0.970 0.854 0.826 0.753 0.640 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 19 20 24 27 25 26 28 29 31 + overlap 0.761 0.897 0.900 1.000 0.936 0.897 0.935 1.000 0.698 0.676 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 33 35 34 36 37 38 39 + overlap 0.866 0.861 0.861 0.875 0.797 0.920 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7519 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.10E-4 3.12E-4 3.13E-4 5.21E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.21 0.0 0.0 0.0 +dft:xcrho 42 63 72 6.20E-2 6.42E-2 6.60E-2 6.37E-2 6.53E-2 6.71E-2 9.32E-4 0.0 0.0 0.0 +dft:tabcd 42 63 72 4.80E-2 5.07E-2 5.40E-2 4.96E-2 5.18E-2 5.43E-2 7.54E-4 0.0 0.0 0.0 +dft:ebf 42 63 72 1.60E-2 1.80E-2 2.10E-2 1.91E-2 1.95E-2 1.99E-2 2.77E-4 0.0 0.0 0.0 +dft:excf 42 63 72 1.20E-2 1.40E-2 1.50E-2 1.34E-2 1.41E-2 1.47E-2 2.05E-4 0.0 0.0 0.0 +dft:diag 13 13 13 4.00E-3 4.50E-3 5.00E-3 3.40E-3 3.40E-3 3.40E-3 2.62E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.89E-5 5.01E-5 5.29E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.94E-3 1.94E-3 1.94E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.50E-3 6.00E-3 6.14E-3 6.14E-3 6.14E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.2 1.2 1.2 1.3 1.3 1.3 0.21 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.75E-3 3.00E-3 5.67E-3 5.77E-3 5.81E-3 6.38E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.00E-2 1.10E-2 1.27E-2 1.27E-2 1.27E-2 1.27E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.4 1.4 1.4 1.5 1.5 1.5 1.5 0.0 0.0 0.0 +dft:total 1 1 1 1.5 1.5 1.5 1.5 1.5 1.5 1.5 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.01D-04s + + + Task times cpu: 1.5s wall: 1.5s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F T F 0.000000 1.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + Filatov Thiel 1997 Method X Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 18.0 + Time prior to 1st pass: 18.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6312.7185991946 -6.31D+03 1.52D-02 4.70D-01 18.2 + 7.74D-03 4.74D-01 + d= 0,ls=0.0,diis 2 -6312.7310424117 -1.24D-02 6.71D-03 2.59D-03 18.4 + 5.33D-03 1.28D-03 + d= 0,ls=0.0,diis 3 -6312.7322454050 -1.20D-03 2.42D-03 1.27D-03 18.6 + 1.86D-03 8.71D-04 + d= 0,ls=0.0,diis 4 -6312.7330359380 -7.91D-04 1.49D-04 2.04D-06 18.8 + 1.07D-04 1.01D-06 + d= 0,ls=0.0,diis 5 -6312.7330379223 -1.98D-06 7.30D-06 6.77D-09 19.0 + 7.93D-06 2.80D-09 + d= 0,ls=0.0,diis 6 -6312.7330379285 -6.13D-09 1.04D-07 8.04D-13 19.2 + 5.18D-08 1.83D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6312.733037928459 + One electron energy = -8691.045918980255 + Coulomb energy = 2541.908848542142 + Exchange-Corr. energy = -163.595967490346 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000090919 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.919939D+01 + MO Center= -5.3D-17, 2.0D-17, 2.5D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.206126 1 Sb dyz 24 0.778526 1 Sb dxz + 27 -0.484888 1 Sb dzz 25 0.443311 1 Sb dyy + 23 -0.167051 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.028582D+00 + MO Center= 3.4D-16, -7.0D-17, 4.1D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.193758 1 Sb s 3 0.694055 1 Sb s + 2 -0.265507 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.617396D+00 + MO Center= -6.8D-16, -7.2D-17, -1.0D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.068884 1 Sb pz 12 -0.634107 1 Sb pz + 13 0.440571 1 Sb px 10 -0.261365 1 Sb px + 9 -0.185827 1 Sb pz 14 0.181062 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.617396D+00 + MO Center= 1.3D-16, 5.5D-16, 1.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.881214 1 Sb py 13 0.647755 1 Sb px + 11 -0.522773 1 Sb py 15 -0.416263 1 Sb pz + 10 -0.384276 1 Sb px 12 0.246945 1 Sb pz + 8 -0.153200 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.617396D+00 + MO Center= -3.4D-16, 7.9D-17, 1.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.869315 1 Sb px 14 -0.748383 1 Sb py + 10 -0.515714 1 Sb px 11 0.443973 1 Sb py + 15 -0.231542 1 Sb pz 7 -0.151132 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.255921D+00 + MO Center= -3.0D-15, -1.1D-15, 1.1D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.406709 1 Sb dxz 28 -0.599011 1 Sb dxx + 24 -0.519839 1 Sb dxz 31 0.486279 1 Sb dyy + 29 0.417884 1 Sb dxy 22 0.221360 1 Sb dxx + 25 -0.179701 1 Sb dyy 23 -0.154426 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.255921D+00 + MO Center= 5.6D-16, 6.9D-16, 8.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.941074 1 Sb dyy 30 -0.749215 1 Sb dxz + 33 -0.640765 1 Sb dzz 25 -0.347767 1 Sb dyy + 28 -0.300309 1 Sb dxx 24 0.276867 1 Sb dxz + 27 0.236790 1 Sb dzz 29 -0.179046 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.255921D+00 + MO Center= -1.8D-16, -2.6D-16, 7.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.766795 1 Sb dxy 23 -0.652906 1 Sb dxy + 30 -0.497159 1 Sb dxz 24 0.183721 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.255921D+00 + MO Center= -1.1D-16, -3.8D-17, -4.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.836110 1 Sb dzz 28 0.821038 1 Sb dxx + 30 0.762492 1 Sb dxz 27 0.308978 1 Sb dzz + 22 -0.303408 1 Sb dxx 24 -0.281773 1 Sb dxz + 29 0.204269 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.255921D+00 + MO Center= 3.8D-18, 4.2D-17, -2.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.834398 1 Sb dyz 26 -0.677888 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-4.314040D-01 + MO Center= -7.7D-17, 1.2D-15, 3.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.657921 1 Sb s 4 0.511797 1 Sb s + 6 0.413190 1 Sb s 3 0.235779 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.786627D-01 + MO Center= -4.2D-16, -2.5D-15, 8.1D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.856802 1 Sb pz 15 -0.433328 1 Sb pz + 21 -0.278830 1 Sb pz 12 0.196252 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-1.786627D-01 + MO Center= 6.2D-16, 8.2D-17, -6.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.858730 1 Sb px 13 -0.434303 1 Sb px + 19 -0.279458 1 Sb px 10 0.196694 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-1.786627D-01 + MO Center= -2.1D-15, 5.0D-15, 5.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.857169 1 Sb py 14 -0.433514 1 Sb py + 20 -0.278950 1 Sb py 11 0.196336 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 9.023553D-02 + MO Center= -1.5D-13, -2.9D-14, -8.4D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.915654 1 Sb s 5 -1.917419 1 Sb s + 34 -1.196861 1 Sb dxx 37 -1.196861 1 Sb dyy + 39 -1.196861 1 Sb dzz 28 -0.474134 1 Sb dxx + 31 -0.474134 1 Sb dyy 33 -0.474134 1 Sb dzz + 4 -0.405234 1 Sb s 3 -0.345689 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.252430D-01 + MO Center= -2.8D-16, 4.3D-15, 8.4D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.336261 1 Sb pz 18 1.211593 1 Sb pz + 15 -0.412592 1 Sb pz 12 0.179198 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.252430D-01 + MO Center= 1.8D-14, -4.5D-14, 5.8D-15, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.226876 1 Sb py 17 1.112413 1 Sb py + 19 -0.531152 1 Sb px 16 -0.481597 1 Sb px + 14 -0.378818 1 Sb py 11 0.164529 1 Sb py + 13 0.164002 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.252430D-01 + MO Center= 1.3D-13, 5.7D-14, -7.2D-15, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.231852 1 Sb px 16 1.116924 1 Sb px + 20 0.529528 1 Sb py 17 0.480125 1 Sb py + 13 -0.380354 1 Sb px 10 0.165196 1 Sb px + 14 -0.163500 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.097822D-01 + MO Center= 6.8D-15, 8.2D-15, -7.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.975642 1 Sb dxx 37 -0.630811 1 Sb dyy + 38 0.520732 1 Sb dyz 39 -0.344831 1 Sb dzz + 28 -0.321053 1 Sb dxx 31 0.207580 1 Sb dyy + 35 0.193634 1 Sb dxy 32 -0.171357 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 2.097822D-01 + MO Center= 1.6D-15, -2.7D-15, 1.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.886368 1 Sb dzz 35 0.794800 1 Sb dxy + 37 -0.698603 1 Sb dyy 33 -0.291676 1 Sb dzz + 29 -0.261544 1 Sb dxy 31 0.229889 1 Sb dyy + 34 -0.187765 1 Sb dxx + + Vector 34 Occ=0.000000D+00 E= 2.097822D-01 + MO Center= -4.7D-16, -1.1D-15, 1.0D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.608663 1 Sb dxy 29 -0.529361 1 Sb dxy + 37 0.422061 1 Sb dyy 39 -0.394206 1 Sb dzz + 23 0.178786 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.097822D-01 + MO Center= -1.0D-15, -4.4D-16, -6.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.606152 1 Sb dyz 36 0.623380 1 Sb dxz + 32 -0.528535 1 Sb dyz 34 -0.311973 1 Sb dxx + 30 -0.205135 1 Sb dxz 26 0.178507 1 Sb dyz + 39 0.164463 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 2.097822D-01 + MO Center= -8.2D-16, 3.9D-16, 1.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.688874 1 Sb dxz 38 -0.631751 1 Sb dyz + 30 -0.555756 1 Sb dxz 32 0.207890 1 Sb dyz + 24 0.187701 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 7.188291D-01 + MO Center= 7.6D-16, 3.6D-15, 1.3D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.857995 1 Sb s 34 -2.617349 1 Sb dxx + 37 -2.617349 1 Sb dyy 39 -2.617349 1 Sb dzz + 28 -1.021490 1 Sb dxx 31 -1.021490 1 Sb dyy + 33 -1.021490 1 Sb dzz 5 0.709941 1 Sb s + 4 -0.460389 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.919729D+01 + MO Center= -1.4D-16, -3.3D-17, -6.3D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 -0.882580 1 Sb dzz 22 0.829828 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-5.024042D+00 + MO Center= 1.7D-16, -6.8D-17, 2.4D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.185972 1 Sb s 3 0.693435 1 Sb s + 2 -0.265472 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.612531D+00 + MO Center= 7.5D-17, 2.4D-16, -1.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.853032 1 Sb px 14 -0.672894 1 Sb py + 10 -0.505892 1 Sb px 15 -0.437964 1 Sb pz + 11 0.399061 1 Sb py 12 0.259735 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.612531D+00 + MO Center= 7.7D-18, 3.5D-16, -1.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.844778 1 Sb py 13 0.780512 1 Sb px + 11 -0.500997 1 Sb py 10 -0.462884 1 Sb px + 15 0.222290 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.612531D+00 + MO Center= -8.7D-17, -5.8D-16, -2.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.063502 1 Sb pz 12 -0.630712 1 Sb pz + 14 -0.453680 1 Sb py 11 0.269056 1 Sb py + 13 0.188149 1 Sb px 9 -0.184818 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.245240D+00 + MO Center= -4.5D-16, -9.6D-17, 2.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.999333 1 Sb dyy 28 -0.793001 1 Sb dxx + 25 -0.369136 1 Sb dyy 22 0.292921 1 Sb dxx + 33 -0.206332 1 Sb dzz 29 0.151069 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.245240D+00 + MO Center= 5.4D-17, -1.7D-16, -1.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.259262 1 Sb dxy 30 1.165877 1 Sb dxz + 32 0.601381 1 Sb dyz 23 -0.465150 1 Sb dxy + 24 -0.430655 1 Sb dxz 26 -0.222140 1 Sb dyz + 28 0.170885 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.245240D+00 + MO Center= -1.5D-16, -5.8D-16, 5.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.334020 1 Sb dxy 30 -1.137708 1 Sb dxz + 32 -0.505842 1 Sb dyz 23 -0.492764 1 Sb dxy + 24 0.420250 1 Sb dxz 26 0.186849 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.245240D+00 + MO Center= -1.4D-16, 7.0D-17, -6.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.392434 1 Sb dyz 30 -0.836860 1 Sb dxz + 26 -0.514341 1 Sb dyz 33 -0.490933 1 Sb dzz + 28 0.334559 1 Sb dxx 24 0.309122 1 Sb dxz + 27 0.181342 1 Sb dzz 31 0.156375 1 Sb dyy + + Vector 23 Occ=1.000000D+00 E=-1.245240D+00 + MO Center= 3.0D-15, -5.2D-18, 7.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.909850 1 Sb dyz 33 0.906177 1 Sb dzz + 28 -0.592808 1 Sb dxx 26 -0.336083 1 Sb dyz + 27 -0.334726 1 Sb dzz 31 -0.313369 1 Sb dyy + 22 0.218973 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-3.384416D-01 + MO Center= -1.4D-15, -5.3D-15, 5.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.641699 1 Sb s 4 0.575800 1 Sb s + 6 0.557327 1 Sb s 3 0.241938 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-8.214842D-02 + MO Center= 5.4D-15, 5.1D-15, 2.5D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.775570 1 Sb py 14 -0.403948 1 Sb py + 20 -0.370799 1 Sb py 11 0.183171 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-8.214842D-02 + MO Center= -2.0D-16, -2.4D-16, 4.0D-16, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.774128 1 Sb pz 15 -0.403197 1 Sb pz + 21 -0.370110 1 Sb pz 12 0.182830 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-8.214842D-02 + MO Center= -4.7D-15, -6.5D-15, -2.6D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.774600 1 Sb px 13 -0.403443 1 Sb px + 19 -0.370336 1 Sb px 10 0.182942 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.367769D-01 + MO Center= -8.7D-14, 1.1D-14, 4.5D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.088896 1 Sb s 5 -1.866115 1 Sb s + 34 -1.278415 1 Sb dxx 37 -1.278415 1 Sb dyy + 39 -1.278415 1 Sb dzz 28 -0.539413 1 Sb dxx + 31 -0.539413 1 Sb dyy 33 -0.539413 1 Sb dzz + 4 -0.485150 1 Sb s 3 -0.350386 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.699481D-01 + MO Center= -1.5D-15, -7.2D-15, -5.5D-14, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.305391 1 Sb pz 18 1.259111 1 Sb pz + 15 -0.437026 1 Sb pz 12 0.190125 1 Sb pz + 20 0.189651 1 Sb py 17 0.182928 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.699481D-01 + MO Center= 1.9D-17, 3.0D-14, 1.1D-15, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.288802 1 Sb py 17 1.243110 1 Sb py + 14 -0.431473 1 Sb py 19 0.207985 1 Sb px + 16 0.200611 1 Sb px 21 -0.189686 1 Sb pz + 11 0.187709 1 Sb py 18 -0.182961 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.699481D-01 + MO Center= 8.5D-14, -1.5D-14, 7.5D-16, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.302596 1 Sb px 16 1.256415 1 Sb px + 13 -0.436091 1 Sb px 20 -0.208017 1 Sb py + 17 -0.200642 1 Sb py 10 0.189718 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.190405D-01 + MO Center= 6.5D-15, -1.8D-14, 3.0D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.022176 1 Sb dyy 34 -0.682960 1 Sb dxx + 39 -0.339216 1 Sb dzz 31 -0.324582 1 Sb dyy + 28 0.216867 1 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.190405D-01 + MO Center= -1.7D-15, -2.1D-15, -2.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.983967 1 Sb dzz 34 -0.785228 1 Sb dxx + 33 -0.312449 1 Sb dzz 28 0.249342 1 Sb dxx + 37 -0.198739 1 Sb dyy + + Vector 34 Occ=0.000000D+00 E= 3.190405D-01 + MO Center= -3.8D-15, 8.7D-15, 4.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.789897 1 Sb dxy 29 -0.568365 1 Sb dxy + 23 0.191283 1 Sb dxy 36 0.158540 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.190405D-01 + MO Center= 1.1D-15, -2.6D-16, 2.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.796850 1 Sb dxz 30 -0.570573 1 Sb dxz + 24 0.192026 1 Sb dxz 35 -0.156268 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.190405D-01 + MO Center= 1.5D-16, 2.6D-16, -2.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.800079 1 Sb dyz 32 -0.571598 1 Sb dyz + 26 0.192371 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 7.900395D-01 + MO Center= 2.3D-16, 8.3D-16, 7.1D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.700384 1 Sb s 34 -2.576886 1 Sb dxx + 37 -2.576886 1 Sb dyy 39 -2.576886 1 Sb dzz + 28 -0.985636 1 Sb dxx 31 -0.985636 1 Sb dyy + 33 -0.985636 1 Sb dzz 5 0.720522 1 Sb s + 4 -0.425042 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 3 6 9 7 7 11 + overlap 1.000 1.000 0.716 0.701 0.690 1.000 0.907 0.690 0.720 0.821 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 10 14 12 15 18 17 16 19 19 + overlap 0.548 0.766 0.811 0.632 1.000 0.830 0.844 0.982 0.635 0.733 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 23 22 24 26 27 25 28 29 30 + overlap 0.863 0.779 0.778 1.000 0.977 0.982 0.982 1.000 0.996 0.841 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 36 35 37 38 39 + overlap 0.842 0.721 0.737 0.893 0.885 0.939 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7516 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.02E-4 3.04E-4 3.06E-4 5.10E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.20 0.0 0.0 0.0 +dft:xcrho 54 63 72 0.17 0.17 0.18 0.17 0.17 0.18 2.56E-3 0.0 0.0 0.0 +dft:tabcd 54 63 72 0.23 0.24 0.26 0.24 0.25 0.27 3.70E-3 0.0 0.0 0.0 +dft:ebf 54 63 72 5.80E-2 6.35E-2 7.20E-2 6.05E-2 6.39E-2 6.99E-2 9.70E-4 0.0 0.0 0.0 +dft:excf 54 63 72 4.90E-2 5.32E-2 6.00E-2 5.05E-2 5.32E-2 5.73E-2 7.96E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 4.25E-3 5.00E-3 4.49E-3 4.50E-3 4.50E-3 3.46E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.77E-5 5.05E-5 5.46E-5 9.10E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 2.25E-3 3.00E-3 1.93E-3 1.93E-3 1.94E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.25E-3 6.00E-3 6.14E-3 6.14E-3 6.14E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.20 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.75E-3 5.00E-3 5.69E-3 5.79E-3 5.83E-3 6.40E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 1.02E-2 1.30E-2 1.26E-2 1.26E-2 1.26E-2 1.26E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 1.4s wall: 1.4s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F T T F 0.000000 1.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Gill 1996 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 19.4 + Time prior to 1st pass: 19.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6313.2303002125 -6.31D+03 1.63D-02 9.13D-01 19.6 + 9.53D-03 9.16D-01 + d= 0,ls=0.0,diis 2 -6313.2454155726 -1.51D-02 7.24D-03 3.27D-03 19.8 + 4.24D-03 1.60D-03 + d= 0,ls=0.0,diis 3 -6313.2470350640 -1.62D-03 2.42D-03 1.40D-03 20.0 + 1.49D-03 9.86D-04 + d= 0,ls=0.0,diis 4 -6313.2478275977 -7.93D-04 1.33D-04 2.30D-06 20.2 + 6.64D-05 1.31D-06 + d= 0,ls=0.0,diis 5 -6313.2478294987 -1.90D-06 5.03D-06 1.20D-09 20.3 + 1.19D-05 1.54D-09 + d= 0,ls=0.0,diis 6 -6313.2478295007 -2.02D-09 7.99D-07 6.29D-11 20.5 + 4.48D-07 4.15D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6313.247829500705 + One electron energy = -8691.460288202510 + Coulomb energy = 2542.327516565936 + Exchange-Corr. energy = -164.115057864131 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000086799 + + Total iterative time = 1.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.924109D+01 + MO Center= 9.5D-17, -2.2D-16, -3.2D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.165941 1 Sb dxz 23 0.906029 1 Sb dxy + 26 0.873045 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.028639D+00 + MO Center= 6.3D-16, -1.5D-15, -1.1D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.200499 1 Sb s 3 0.695072 1 Sb s + 2 -0.265929 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.621787D+00 + MO Center= -1.0D-16, 1.2D-16, -7.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.108180 1 Sb py 11 -0.657525 1 Sb py + 15 -0.308062 1 Sb pz 13 -0.215256 1 Sb px + 8 -0.192697 1 Sb py 12 0.182785 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.621787D+00 + MO Center= -3.0D-16, -4.7D-16, 7.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.079554 1 Sb pz 12 -0.640541 1 Sb pz + 13 -0.392055 1 Sb px 10 0.232622 1 Sb px + 14 0.223951 1 Sb py 9 -0.187719 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.621787D+00 + MO Center= 2.9D-16, -6.8D-16, -3.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.081322 1 Sb px 10 -0.641590 1 Sb px + 15 0.330090 1 Sb pz 14 0.301800 1 Sb py + 12 -0.195855 1 Sb pz 7 -0.188027 1 Sb px + 11 -0.179070 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.263305D+00 + MO Center= -6.6D-17, 9.5D-16, 1.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.042988 1 Sb dyy 28 -0.646853 1 Sb dxx + 33 -0.396135 1 Sb dzz 25 -0.385169 1 Sb dyy + 22 0.238878 1 Sb dxx 30 0.173823 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.263305D+00 + MO Center= -4.2D-16, 1.6D-16, 4.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.967063 1 Sb dzz 28 -0.828010 1 Sb dxx + 27 -0.357130 1 Sb dzz 22 0.305778 1 Sb dxx + 32 0.246724 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.263305D+00 + MO Center= 2.0D-16, 4.8D-16, -3.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.481464 1 Sb dyz 30 0.913723 1 Sb dxz + 26 -0.547095 1 Sb dyz 29 0.508197 1 Sb dxy + 24 -0.337432 1 Sb dxz 23 -0.187674 1 Sb dxy + 33 -0.152263 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.263305D+00 + MO Center= -2.8D-16, 3.4D-16, 1.0D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.306595 1 Sb dxy 32 -0.973058 1 Sb dyz + 30 0.845684 1 Sb dxz 23 -0.482517 1 Sb dxy + 26 0.359344 1 Sb dyz 24 -0.312305 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.263305D+00 + MO Center= 2.3D-15, -1.4D-15, 1.7D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.335220 1 Sb dxz 29 -1.171707 1 Sb dxy + 24 -0.493088 1 Sb dxz 23 0.432703 1 Sb dxy + 32 -0.405952 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-4.364934D-01 + MO Center= 1.3D-14, -2.8D-14, -1.8D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.659196 1 Sb s 4 0.522525 1 Sb s + 6 0.424735 1 Sb s 3 0.237733 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.821445D-01 + MO Center= -7.8D-15, -1.0D-14, 1.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.730844 1 Sb pz 16 -0.468846 1 Sb px + 15 -0.368871 1 Sb pz 13 0.236636 1 Sb px + 21 -0.230822 1 Sb pz 12 0.167067 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-1.821445D-01 + MO Center= 2.0D-15, -2.9D-15, -6.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.684750 1 Sb px 18 0.435174 1 Sb pz + 13 -0.345606 1 Sb px 17 0.309490 1 Sb py + 15 -0.219641 1 Sb pz 19 -0.216264 1 Sb px + 10 0.156530 1 Sb px 14 -0.156206 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-1.821445D-01 + MO Center= 9.1D-15, 3.0D-14, -2.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.811273 1 Sb py 14 -0.409466 1 Sb py + 16 -0.255625 1 Sb px 20 -0.256224 1 Sb py + 11 0.185452 1 Sb py 18 -0.174739 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 8.476275D-02 + MO Center= 7.4D-14, -2.0D-13, -1.3D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.880328 1 Sb s 5 -1.921244 1 Sb s + 34 -1.180573 1 Sb dxx 37 -1.180573 1 Sb dyy + 39 -1.180573 1 Sb dzz 28 -0.466893 1 Sb dxx + 31 -0.466893 1 Sb dyy 33 -0.466893 1 Sb dzz + 4 -0.399692 1 Sb s 3 -0.345351 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.263851D-01 + MO Center= 2.2D-14, -2.4D-15, 1.1D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.326434 1 Sb pz 18 1.197387 1 Sb pz + 15 -0.407113 1 Sb pz 12 0.176817 1 Sb pz + 19 0.171194 1 Sb px 16 0.154539 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.263851D-01 + MO Center= -5.0D-14, 2.2D-13, 2.6D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.300507 1 Sb py 17 1.173982 1 Sb py + 14 -0.399156 1 Sb py 19 -0.295834 1 Sb px + 16 -0.267053 1 Sb px 11 0.173360 1 Sb py + 21 0.156039 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.263851D-01 + MO Center= -3.9D-14, -9.0D-15, -6.1D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.298599 1 Sb px 16 1.172260 1 Sb px + 13 -0.398570 1 Sb px 20 0.312116 1 Sb py + 17 0.281750 1 Sb py 10 0.173106 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.077123D-01 + MO Center= -1.0D-14, 5.0D-15, -3.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.933781 1 Sb dyz 34 -0.760810 1 Sb dxx + 39 0.694674 1 Sb dzz 36 -0.504170 1 Sb dxz + 32 -0.306968 1 Sb dyz 28 0.250107 1 Sb dxx + 33 -0.228365 1 Sb dzz 30 0.165739 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.077123D-01 + MO Center= -4.2D-15, -1.6D-14, 5.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.986325 1 Sb dyy 39 -0.537158 1 Sb dzz + 36 0.532717 1 Sb dxz 34 -0.449166 1 Sb dxx + 31 -0.324242 1 Sb dyy 38 0.218884 1 Sb dyz + 33 0.176584 1 Sb dzz 30 -0.175124 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.077123D-01 + MO Center= -5.7D-15, 3.9D-15, 7.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.147918 1 Sb dyz 36 -0.893538 1 Sb dxz + 39 -0.552611 1 Sb dzz 34 0.505445 1 Sb dxx + 32 -0.377363 1 Sb dyz 30 0.293739 1 Sb dxz + 33 0.181664 1 Sb dzz 28 -0.166158 1 Sb dxx + + Vector 35 Occ=0.000000D+00 E= 2.077123D-01 + MO Center= -5.6D-15, 1.1D-14, 4.9D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.792854 1 Sb dxy 29 -0.589378 1 Sb dxy + 23 0.198925 1 Sb dxy 38 -0.192714 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 2.077123D-01 + MO Center= -1.5D-15, 4.8D-16, 3.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.387363 1 Sb dxz 38 0.993250 1 Sb dyz + 30 -0.456078 1 Sb dxz 32 -0.326518 1 Sb dyz + 37 -0.323947 1 Sb dyy 34 0.221200 1 Sb dxx + 24 0.153934 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 7.151131D-01 + MO Center= 8.6D-16, 2.6D-17, 2.0D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.881059 1 Sb s 34 -2.621769 1 Sb dxx + 37 -2.621769 1 Sb dyy 39 -2.621769 1 Sb dzz + 28 -1.016465 1 Sb dxx 31 -1.016465 1 Sb dyy + 33 -1.016465 1 Sb dzz 5 0.688937 1 Sb s + 4 -0.451094 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.923888D+01 + MO Center= -7.7D-17, -2.5D-16, 3.9D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 -0.851054 1 Sb dzz 25 0.830847 1 Sb dyy + 23 0.311363 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.023517D+00 + MO Center= 7.0D-16, -1.6D-15, -9.9D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.194767 1 Sb s 3 0.694699 1 Sb s + 2 -0.265955 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.616096D+00 + MO Center= 8.6D-17, -1.7D-16, 5.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.088535 1 Sb pz 12 -0.645661 1 Sb pz + 14 0.427356 1 Sb py 11 -0.253485 1 Sb py + 9 -0.189205 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.616096D+00 + MO Center= 4.1D-16, 9.6D-17, -4.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.003778 1 Sb py 11 -0.595387 1 Sb py + 13 0.482032 1 Sb px 15 -0.363745 1 Sb pz + 10 -0.285916 1 Sb px 12 0.215754 1 Sb pz + 8 -0.174473 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.616096D+00 + MO Center= -6.5D-16, -2.4D-16, -6.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.065451 1 Sb px 10 -0.631969 1 Sb px + 14 -0.426652 1 Sb py 11 0.253067 1 Sb py + 15 0.234555 1 Sb pz 7 -0.185193 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.251528D+00 + MO Center= 1.5D-16, 3.6D-16, -6.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.995173 1 Sb dxx 31 -0.815144 1 Sb dyy + 22 -0.367363 1 Sb dxx 25 0.300906 1 Sb dyy + 33 -0.180029 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.251528D+00 + MO Center= -1.8D-17, 1.4D-16, 5.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.036263 1 Sb dzz 31 -0.662010 1 Sb dyy + 27 -0.382531 1 Sb dzz 28 -0.374254 1 Sb dxx + 29 -0.259628 1 Sb dxy 25 0.244377 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.251528D+00 + MO Center= -1.2D-16, 2.7D-16, 2.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.231876 1 Sb dxy 30 1.113681 1 Sb dxz + 32 -0.765853 1 Sb dyz 23 -0.454740 1 Sb dxy + 24 -0.411109 1 Sb dxz 26 0.282710 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.251528D+00 + MO Center= -1.2D-16, -1.9D-16, 1.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.303753 1 Sb dxy 30 -1.228717 1 Sb dxz + 23 -0.481273 1 Sb dxy 24 0.453574 1 Sb dxz + 32 0.370514 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.251528D+00 + MO Center= 4.5D-17, 8.6D-17, 2.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.627044 1 Sb dyz 30 0.798995 1 Sb dxz + 26 -0.600615 1 Sb dyz 29 0.308894 1 Sb dxy + 24 -0.294945 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-3.481135D-01 + MO Center= 1.2D-14, -1.9D-14, -2.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.673878 1 Sb s 4 0.583937 1 Sb s + 6 0.466577 1 Sb s 3 0.248139 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-8.356037D-02 + MO Center= 1.2D-15, 1.2D-14, -9.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.838762 1 Sb py 14 -0.421024 1 Sb py + 20 -0.262628 1 Sb py 11 0.190372 1 Sb py + 16 0.176703 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-8.356037D-02 + MO Center= 4.1D-15, -7.2D-15, 1.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.854994 1 Sb pz 15 -0.429172 1 Sb pz + 21 -0.267710 1 Sb pz 12 0.194056 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-8.356037D-02 + MO Center= -5.2D-15, -2.9D-15, -2.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.846974 1 Sb px 13 -0.425146 1 Sb px + 19 -0.265199 1 Sb px 10 0.192236 1 Sb px + 17 -0.189278 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.636149D-01 + MO Center= 6.0D-14, -1.7D-13, -3.7D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.923736 1 Sb s 5 -1.882566 1 Sb s + 34 -1.199702 1 Sb dxx 37 -1.199702 1 Sb dyy + 39 -1.199702 1 Sb dzz 28 -0.501000 1 Sb dxx + 31 -0.501000 1 Sb dyy 33 -0.501000 1 Sb dzz + 4 -0.446616 1 Sb s 3 -0.345571 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.094165D-01 + MO Center= -6.8D-16, -2.3D-16, 4.3D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.339655 1 Sb pz 18 1.207793 1 Sb pz + 15 -0.409163 1 Sb pz 12 0.177477 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.094165D-01 + MO Center= 6.8D-14, 7.3D-14, 6.1D-15, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.007771 1 Sb py 17 0.908577 1 Sb py + 19 0.882903 1 Sb px 16 0.795999 1 Sb px + 14 -0.307798 1 Sb py 13 -0.269660 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.094165D-01 + MO Center= -1.2D-13, 1.1D-13, 2.8D-15, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.011175 1 Sb px 16 0.911645 1 Sb px + 20 -0.883893 1 Sb py 17 -0.796892 1 Sb py + 13 -0.308837 1 Sb px 14 0.269962 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.147263D-01 + MO Center= -8.4D-15, 4.1D-15, -1.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.030746 1 Sb dzz 34 -0.650347 1 Sb dxx + 37 -0.380399 1 Sb dyy 33 -0.327826 1 Sb dzz + 28 0.206842 1 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.147263D-01 + MO Center= -2.3D-15, 6.5D-16, 4.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.101089 1 Sb dyz 37 -0.709926 1 Sb dyy + 34 0.608850 1 Sb dxx 35 0.466347 1 Sb dxy + 32 -0.350199 1 Sb dyz 36 -0.250794 1 Sb dxz + 31 0.225790 1 Sb dyy 28 -0.193644 1 Sb dxx + + Vector 34 Occ=0.000000D+00 E= 3.147263D-01 + MO Center= -3.1D-15, -2.7D-15, -4.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.136638 1 Sb dyz 35 0.672412 1 Sb dxy + 37 0.658765 1 Sb dyy 34 -0.538950 1 Sb dxx + 32 -0.361505 1 Sb dyz 29 -0.213859 1 Sb dxy + 31 -0.209519 1 Sb dyy 36 -0.202291 1 Sb dxz + 28 0.171412 1 Sb dxx + + Vector 35 Occ=0.000000D+00 E= 3.147263D-01 + MO Center= -3.8D-15, 5.2D-15, 4.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.304003 1 Sb dxy 36 1.165724 1 Sb dxz + 38 -0.434008 1 Sb dyz 29 -0.414735 1 Sb dxy + 30 -0.370756 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 3.147263D-01 + MO Center= -1.5D-15, 1.3D-15, -8.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.341380 1 Sb dxz 35 -0.944736 1 Sb dxy + 38 0.753702 1 Sb dyz 30 -0.426623 1 Sb dxz + 29 0.300471 1 Sb dxy 32 -0.239713 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 7.963690D-01 + MO Center= 9.4D-16, 2.7D-15, -7.0D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.833146 1 Sb s 34 -2.604762 1 Sb dxx + 37 -2.604762 1 Sb dyy 39 -2.604762 1 Sb dzz + 28 -0.978125 1 Sb dxx 31 -0.978125 1 Sb dyy + 33 -0.978125 1 Sb dzz 5 0.647328 1 Sb s + 4 -0.398556 1 Sb s + alpha - beta orbital overlaps ----------------------------- @@ -43638,11673 +11543,146 @@ set dft:direct F alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 5 3 4 6 9 8 7 10 - overlap 1.000 1.000 0.840 0.875 0.871 1.000 0.847 0.952 0.843 0.910 + overlap 1.000 1.000 0.723 0.697 0.973 1.000 0.841 0.914 0.810 0.773 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 16 17 18 19 21 - overlap 0.930 0.947 0.994 0.964 1.000 0.938 0.758 0.700 0.983 0.869 + beta 12 13 14 11 15 17 16 18 19 20 + overlap 0.910 0.724 0.904 0.774 1.000 0.818 0.947 0.803 0.835 0.830 alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 26 25 27 28 29 30 - overlap 0.794 0.885 0.977 0.999 0.968 0.833 0.828 0.999 0.718 0.682 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 32 33 34 35 36 37 38 39 - overlap 0.947 0.864 0.922 0.912 0.999 0.999 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7518 (Exact = 3.7500) - - - Task times cpu: 22.7s wall: 22.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-1 (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1521.7 - Time prior to 1st pass: 1521.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6314.9836107136 -6.31D+03 1.79D-02 6.16D-01 1525.2 - 7.83D-03 6.09D-01 - d= 0,ls=0.0,diis 2 -6315.0026544145 -1.90D-02 4.02D-03 2.41D-03 1528.7 - 3.92D-03 2.14D-03 - d= 0,ls=0.0,diis 3 -6315.0039058753 -1.25D-03 1.48D-03 5.77D-04 1532.1 - 9.15D-04 5.62D-04 - d= 0,ls=0.0,diis 4 -6315.0042100345 -3.04D-04 8.29D-05 3.36D-07 1535.6 - 4.39D-04 1.88D-06 - d= 0,ls=0.0,diis 5 -6315.0042119766 -1.94D-06 1.05D-05 6.46D-09 1539.0 - 1.41D-04 1.11D-07 - d= 0,ls=0.0,diis 6 -6315.0042120886 -1.12D-07 1.27D-06 5.08D-10 1542.5 - 1.52D-06 3.62D-10 - - - Total DFT energy = -6315.004212088630 - One electron energy = -8692.482171583057 - Coulomb energy = 2543.388041183336 - Exchange-Corr. energy = -165.910081688909 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000060262 - - Total iterative time = 20.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.961676D+01 - MO Center= -1.6D-16, 1.0D-16, -6.3D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.949462 1 Sb dzz 25 -0.715070 1 Sb dyy - 22 -0.234393 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.289411D+00 - MO Center= 4.4D-16, 8.8D-16, -3.9D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.194925 1 Sb s 3 0.696712 1 Sb s - 2 -0.264632 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.836694D+00 - MO Center= -2.1D-16, 9.6D-17, 1.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.123825 1 Sb px 10 -0.665957 1 Sb px - 15 0.327873 1 Sb pz 7 -0.195132 1 Sb px - 12 -0.194291 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.836694D+00 - MO Center= -4.2D-17, 2.0D-16, -6.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.034675 1 Sb py 11 -0.613128 1 Sb py - 15 0.525384 1 Sb pz 12 -0.311332 1 Sb pz - 8 -0.179653 1 Sb py 13 -0.154614 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.836694D+00 - MO Center= 2.7D-16, 3.0D-16, 5.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.993457 1 Sb pz 12 -0.588703 1 Sb pz - 14 -0.547660 1 Sb py 11 0.324533 1 Sb py - 13 -0.289132 1 Sb px 9 -0.172496 1 Sb pz - 10 0.171334 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.391829D+00 - MO Center= 6.8D-17, -3.8D-16, -6.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.827912 1 Sb dyz 26 -0.673710 1 Sb dyz - 30 -0.151769 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.391829D+00 - MO Center= -9.1D-16, -3.2D-16, 3.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.378988 1 Sb dxy 30 -1.211816 1 Sb dxz - 23 -0.508251 1 Sb dxy 24 0.446637 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.391829D+00 - MO Center= -1.7D-15, 4.2D-16, 6.1D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.371338 1 Sb dxz 29 1.198338 1 Sb dxy - 24 -0.505431 1 Sb dxz 23 -0.441669 1 Sb dxy - 32 0.175100 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.391829D+00 - MO Center= -4.5D-16, -9.6D-16, 1.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.049757 1 Sb dyy 28 -0.624578 1 Sb dxx - 33 -0.425180 1 Sb dzz 25 -0.386907 1 Sb dyy - 22 0.230199 1 Sb dxx 27 0.156708 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.391829D+00 - MO Center= 8.8D-17, -5.6D-17, 4.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.967741 1 Sb dzz 28 -0.857523 1 Sb dxx - 27 -0.356678 1 Sb dzz 22 0.316055 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-5.120614D-01 - MO Center= 4.2D-15, 1.5D-14, -2.1D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.683331 1 Sb s 4 0.503100 1 Sb s - 6 0.374100 1 Sb s 3 0.238564 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.296010D-01 - MO Center= -4.9D-15, -3.0D-15, 6.2D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.856838 1 Sb pz 15 -0.425429 1 Sb pz - 17 -0.241865 1 Sb py 21 -0.215337 1 Sb pz - 12 0.192072 1 Sb pz 16 -0.183586 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-2.296010D-01 - MO Center= -8.8D-17, -6.4D-15, -2.6D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.852371 1 Sb py 14 -0.423211 1 Sb py - 18 0.274232 1 Sb pz 20 -0.214214 1 Sb py - 11 0.191071 1 Sb py 16 0.156952 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-2.296010D-01 - MO Center= 5.0D-15, 2.2D-15, 5.9D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.876376 1 Sb px 13 -0.435130 1 Sb px - 19 -0.220247 1 Sb px 17 -0.203319 1 Sb py - 10 0.196452 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.095726D-01 - MO Center= 1.2D-14, 1.5D-13, 4.1D-15, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.937600 1 Sb s 5 -1.905529 1 Sb s - 34 -1.204967 1 Sb dxx 37 -1.204967 1 Sb dyy - 39 -1.204967 1 Sb dzz 28 -0.480807 1 Sb dxx - 31 -0.480807 1 Sb dyy 33 -0.480807 1 Sb dzz - 4 -0.407807 1 Sb s 3 -0.343910 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.392205D-01 - MO Center= 1.7D-14, 3.1D-14, 4.0D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.322318 1 Sb pz 18 1.156563 1 Sb pz - 15 -0.387868 1 Sb pz 19 -0.276747 1 Sb px - 16 -0.242056 1 Sb px 12 0.167853 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.392205D-01 - MO Center= 1.7D-14, -1.3D-13, 6.9D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.347515 1 Sb py 17 1.178602 1 Sb py - 14 -0.395259 1 Sb py 11 0.171052 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.392205D-01 - MO Center= -1.3D-14, -9.5D-15, -1.8D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.319817 1 Sb px 16 1.154375 1 Sb px - 13 -0.387134 1 Sb px 21 0.273811 1 Sb pz - 18 0.239488 1 Sb pz 10 0.167536 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.238792D-01 - MO Center= -4.6D-16, 6.1D-15, -2.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.772445 1 Sb dxy 29 -0.575944 1 Sb dxy - 38 0.330236 1 Sb dyz 23 0.193836 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.238792D-01 - MO Center= -1.8D-15, -2.9D-14, -5.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.764099 1 Sb dyz 32 -0.573232 1 Sb dyz - 35 -0.339679 1 Sb dxy 26 0.192923 1 Sb dyz - 36 0.185314 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.238792D-01 - MO Center= -9.0D-15, 6.8D-16, 7.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.793415 1 Sb dxz 30 -0.582758 1 Sb dxz - 38 -0.201719 1 Sb dyz 24 0.196129 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.238792D-01 - MO Center= -2.1D-14, -7.5D-15, -5.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.991512 1 Sb dxx 39 -0.775238 1 Sb dzz - 28 -0.322185 1 Sb dxx 33 0.251908 1 Sb dzz - 37 -0.216274 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 2.238792D-01 - MO Center= -2.8D-16, -2.2D-14, 2.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.020039 1 Sb dyy 39 -0.697334 1 Sb dzz - 31 -0.331455 1 Sb dyy 34 -0.322705 1 Sb dxx - 33 0.226594 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.443349D-01 - MO Center= 3.6D-16, 8.7D-16, -9.4D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.851221 1 Sb s 34 -2.618293 1 Sb dxx - 37 -2.618293 1 Sb dyy 39 -2.618293 1 Sb dzz - 28 -1.031514 1 Sb dxx 31 -1.031514 1 Sb dyy - 33 -1.031514 1 Sb dzz 5 0.723742 1 Sb s - 4 -0.480244 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.961410D+01 - MO Center= 2.2D-17, 3.4D-16, 2.0D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 -0.882292 1 Sb dzz 25 0.821207 1 Sb dyy - 24 -0.209547 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-5.283005D+00 - MO Center= 7.2D-16, 1.3D-15, -4.4D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.185444 1 Sb s 3 0.695902 1 Sb s - 2 -0.264478 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.829709D+00 - MO Center= -4.8D-16, -1.4D-15, 3.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.023302 1 Sb py 11 -0.606295 1 Sb py - 13 0.541075 1 Sb px 10 -0.320580 1 Sb px - 15 -0.179221 1 Sb pz 8 -0.177645 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.829709D+00 - MO Center= 2.4D-16, 5.1D-16, -3.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.037846 1 Sb px 10 -0.614912 1 Sb px - 14 -0.523432 1 Sb py 11 0.310127 1 Sb py - 7 -0.180170 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.829709D+00 - MO Center= 1.6D-16, 3.9D-16, -5.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.148471 1 Sb pz 12 -0.680456 1 Sb pz - 14 0.225612 1 Sb py 9 -0.199375 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.382429D+00 - MO Center= -7.1D-17, -2.0D-16, -2.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.749350 1 Sb dyz 26 -0.644514 1 Sb dyz - 30 0.573003 1 Sb dxz 24 -0.211112 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.382429D+00 - MO Center= 1.5D-16, -3.7D-17, 1.0D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.751737 1 Sb dxz 24 -0.645394 1 Sb dxz - 32 -0.573692 1 Sb dyz 26 0.211366 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.382429D+00 - MO Center= -2.4D-16, 4.3D-17, -1.0D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.841185 1 Sb dxy 23 -0.678349 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.382429D+00 - MO Center= -1.0D-16, -9.3D-17, -6.6D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.061308 1 Sb dyy 33 -0.597372 1 Sb dzz - 28 -0.463936 1 Sb dxx 25 -0.391019 1 Sb dyy - 27 0.220090 1 Sb dzz 22 0.170928 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.382429D+00 - MO Center= -3.7D-16, 5.9D-19, 5.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.957997 1 Sb dxx 33 -0.880522 1 Sb dzz - 22 -0.352955 1 Sb dxx 27 0.324411 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-4.215226D-01 - MO Center= 9.7D-16, 1.5D-14, -3.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.587560 1 Sb s 5 0.563335 1 Sb s - 6 0.553978 1 Sb s 3 0.232870 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.203535D-01 - MO Center= -2.6D-15, 1.4D-15, -1.0D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.656786 1 Sb py 16 0.385806 1 Sb px - 14 -0.344456 1 Sb py 20 -0.332875 1 Sb py - 13 -0.202339 1 Sb px 19 -0.195536 1 Sb px - 11 0.156117 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-1.203535D-01 - MO Center= 1.1D-14, 2.7D-15, -3.9D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.650705 1 Sb px 17 -0.388029 1 Sb py - 13 -0.341267 1 Sb px 19 -0.329793 1 Sb px - 14 0.203505 1 Sb py 20 0.196663 1 Sb py - 10 0.154671 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-1.203535D-01 - MO Center= 1.7D-15, 1.4D-14, -8.9D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.756426 1 Sb pz 15 -0.396713 1 Sb pz - 21 -0.383375 1 Sb pz 12 0.179801 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.132315D-01 - MO Center= 4.0D-14, 2.5D-14, -1.2D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.786190 1 Sb s 5 -1.963124 1 Sb s - 34 -1.143839 1 Sb dxx 37 -1.143839 1 Sb dyy - 39 -1.143839 1 Sb dzz 28 -0.437094 1 Sb dxx - 31 -0.437094 1 Sb dyy 33 -0.437094 1 Sb dzz - 4 -0.378264 1 Sb s 3 -0.350134 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.902552D-01 - MO Center= -1.9D-14, -5.8D-14, 4.3D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.112652 1 Sb py 17 1.084136 1 Sb py - 19 0.682909 1 Sb px 16 0.665407 1 Sb px - 14 -0.377692 1 Sb py 13 -0.231815 1 Sb px - 11 0.164199 1 Sb py 21 0.156638 1 Sb pz - 18 0.152623 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.902552D-01 - MO Center= -1.4D-14, 6.8D-15, -6.9D-16, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.117637 1 Sb px 16 1.088993 1 Sb px - 20 -0.691534 1 Sb py 17 -0.673811 1 Sb py - 13 -0.379384 1 Sb px 14 0.234743 1 Sb py - 10 0.164935 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.902552D-01 - MO Center= -7.9D-15, -1.1D-14, 1.3D-13, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.304912 1 Sb pz 18 1.271469 1 Sb pz - 15 -0.442956 1 Sb pz 12 0.192572 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.704165D-01 - MO Center= 2.0D-14, -9.9D-15, -5.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.690093 1 Sb dyz 35 -0.628218 1 Sb dxy - 32 -0.532451 1 Sb dyz 29 0.197915 1 Sb dxy - 26 0.178642 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.704165D-01 - MO Center= 2.5D-15, -5.6D-15, 9.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.693111 1 Sb dxy 38 0.629454 1 Sb dyz - 29 -0.533402 1 Sb dxy 32 -0.198305 1 Sb dyz - 23 0.178961 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.704165D-01 - MO Center= -3.0D-15, -2.4D-16, 3.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.803148 1 Sb dxz 30 -0.568068 1 Sb dxz - 24 0.190592 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.704165D-01 - MO Center= -2.4D-14, 1.3D-14, 5.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.040034 1 Sb dxx 39 -0.586271 1 Sb dzz - 37 -0.453764 1 Sb dyy 28 -0.327655 1 Sb dxx - 33 0.184700 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 2.704165D-01 - MO Center= -3.5D-16, -4.6D-18, -5.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.938978 1 Sb dyy 39 -0.862488 1 Sb dzz - 31 -0.295818 1 Sb dyy 33 0.271721 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.812972D-01 - MO Center= -4.6D-15, 4.0D-15, 9.5D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.944115 1 Sb s 34 -2.640129 1 Sb dxx - 37 -2.640129 1 Sb dyy 39 -2.640129 1 Sb dzz - 28 -1.035303 1 Sb dxx 31 -1.035303 1 Sb dyy - 33 -1.035303 1 Sb dzz 5 0.676924 1 Sb s - 4 -0.480832 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 3 6 7 9 8 10 - overlap 1.000 1.000 0.708 0.741 0.669 1.000 0.813 0.961 0.834 0.741 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 11 13 14 15 17 16 18 19 21 - overlap 0.735 0.653 0.979 0.980 1.000 0.885 0.642 0.752 0.921 0.744 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 27 25 26 28 31 29 - overlap 0.687 0.980 0.982 0.999 0.905 0.872 0.913 0.999 0.980 0.800 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 33 32 34 35 36 37 38 39 - overlap 0.793 0.984 0.973 0.986 0.971 0.971 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7520 (Exact = 3.7500) - - - Task times cpu: 22.7s wall: 22.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.21000000 Hartree-Fock Exchange - 1.00000000 B97-2 (PJ Wilson, TJ Bradley, DJ Tozer, J.Chem.Phys. 115, 9233 (2001) doi:10.1063/1.1412605) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1544.4 - Time prior to 1st pass: 1544.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6317.0052858195 -6.32D+03 1.98D-02 7.28D-01 1547.9 - 9.71D-03 7.19D-01 - d= 0,ls=0.0,diis 2 -6317.0268341009 -2.15D-02 4.71D-03 3.59D-03 1551.4 - 4.86D-03 3.36D-03 - d= 0,ls=0.0,diis 3 -6317.0286111294 -1.78D-03 1.72D-03 7.72D-04 1554.8 - 1.10D-03 7.79D-04 - d= 0,ls=0.0,diis 4 -6317.0290194660 -4.08D-04 9.18D-05 3.47D-07 1558.3 - 5.88D-04 2.90D-06 - d= 0,ls=0.0,diis 5 -6317.0290222985 -2.83D-06 8.24D-06 3.58D-09 1561.7 - 1.46D-04 1.17D-07 - d= 0,ls=0.0,diis 6 -6317.0290224052 -1.07D-07 1.29D-06 5.49D-10 1565.2 - 1.40D-06 4.11D-10 - - - Total DFT energy = -6317.029022405240 - One electron energy = -8693.590436134606 - Coulomb energy = 2544.537058851537 - Exchange-Corr. energy = -167.975645122171 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000053496 - - Total iterative time = 20.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.969835D+01 - MO Center= -2.5D-16, 3.6D-16, -6.8D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.983118 1 Sb dyy 27 -0.609810 1 Sb dzz - 22 -0.373308 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.318426D+00 - MO Center= 2.6D-16, -5.0D-16, 3.9D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.208569 1 Sb s 3 0.696806 1 Sb s - 2 -0.264700 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.864692D+00 - MO Center= -3.7D-16, 5.1D-17, 1.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.099518 1 Sb px 10 -0.650396 1 Sb px - 15 0.379751 1 Sb pz 12 -0.224633 1 Sb pz - 7 -0.190367 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.864692D+00 - MO Center= 4.6D-16, 4.6D-16, -2.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.047353 1 Sb py 11 -0.619539 1 Sb py - 15 -0.440287 1 Sb pz 13 0.287170 1 Sb px - 12 0.260442 1 Sb pz 8 -0.181336 1 Sb py - 10 -0.169869 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.864692D+00 - MO Center= -8.7D-18, -1.4D-16, 3.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.017450 1 Sb pz 12 -0.601850 1 Sb pz - 14 0.506165 1 Sb py 11 -0.299411 1 Sb py - 13 -0.286113 1 Sb px 9 -0.176158 1 Sb pz - 10 0.169244 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.412271D+00 - MO Center= -1.1D-17, 5.2D-17, -3.6D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.756186 1 Sb dyz 26 -0.645544 1 Sb dyz - 30 -0.547268 1 Sb dxz 24 0.201166 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.412271D+00 - MO Center= -5.8D-17, 6.8D-18, -1.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.755031 1 Sb dxz 24 -0.645119 1 Sb dxz - 32 0.545775 1 Sb dyz 26 -0.200618 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.412271D+00 - MO Center= -3.4D-16, -3.2D-16, -2.3D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.835978 1 Sb dxy 23 -0.674874 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.412271D+00 - MO Center= -8.2D-18, 2.6D-16, -4.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.928380 1 Sb dzz 31 0.910876 1 Sb dyy - 27 0.341257 1 Sb dzz 25 -0.334822 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.412271D+00 - MO Center= -8.6D-17, 1.5D-16, 6.2D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.061241 1 Sb dxx 31 -0.544839 1 Sb dyy - 33 -0.516401 1 Sb dzz 22 -0.390094 1 Sb dxx - 25 0.200274 1 Sb dyy 27 0.189820 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-5.133261D-01 - MO Center= 5.3D-15, -7.3D-15, 6.7D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.687648 1 Sb s 4 0.515022 1 Sb s - 6 0.358394 1 Sb s 3 0.239682 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.291565D-01 - MO Center= 5.5D-15, -1.9D-15, 3.2D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.867158 1 Sb py 14 -0.427066 1 Sb py - 16 0.308980 1 Sb px 20 -0.202720 1 Sb py - 11 0.192264 1 Sb py 13 -0.152169 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-2.291565D-01 - MO Center= -4.1D-15, -9.6D-16, -1.5D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.861728 1 Sb px 13 -0.424392 1 Sb px - 17 -0.307802 1 Sb py 19 -0.201450 1 Sb px - 10 0.191060 1 Sb px 14 0.151589 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-2.291565D-01 - MO Center= -1.6D-15, 6.1D-16, -7.9D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.915027 1 Sb pz 15 -0.450641 1 Sb pz - 21 -0.213910 1 Sb pz 12 0.202877 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.170299D-01 - MO Center= 1.1D-14, -5.8D-14, -7.7D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.886379 1 Sb s 5 -1.906880 1 Sb s - 34 -1.181392 1 Sb dxx 37 -1.181392 1 Sb dyy - 39 -1.181392 1 Sb dzz 28 -0.473719 1 Sb dxx - 31 -0.473719 1 Sb dyy 33 -0.473719 1 Sb dzz - 4 -0.404574 1 Sb s 3 -0.342553 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.430887D-01 - MO Center= -6.3D-14, -3.7D-14, -3.9D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.215289 1 Sb px 16 1.053194 1 Sb px - 21 -0.575764 1 Sb pz 18 -0.498968 1 Sb pz - 13 -0.350752 1 Sb px 15 0.166175 1 Sb pz - 20 0.153784 1 Sb py 10 0.151350 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.430887D-01 - MO Center= -2.2D-14, 6.1D-14, 4.3D-15, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.319102 1 Sb py 17 1.143160 1 Sb py - 14 -0.380715 1 Sb py 19 -0.249028 1 Sb px - 16 -0.215813 1 Sb px 21 -0.173309 1 Sb pz - 11 0.164279 1 Sb py 18 -0.150193 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.430887D-01 - MO Center= 6.4D-14, 1.2D-14, 9.2D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.212658 1 Sb pz 18 1.050914 1 Sb pz - 19 0.541422 1 Sb px 16 0.469208 1 Sb px - 15 -0.349993 1 Sb pz 20 0.261537 1 Sb py - 17 0.226653 1 Sb py 13 -0.156263 1 Sb px - 12 0.151022 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.242956D-01 - MO Center= -4.3D-14, 1.9D-14, 1.5D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.674794 1 Sb dxz 38 -0.670635 1 Sb dyz - 30 -0.538376 1 Sb dxz 32 0.215581 1 Sb dyz - 24 0.180586 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 2.242956D-01 - MO Center= -1.9D-15, -5.3D-15, 3.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.669436 1 Sb dyz 36 0.675189 1 Sb dxz - 32 -0.536654 1 Sb dyz 30 -0.217045 1 Sb dxz - 26 0.180008 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.242956D-01 - MO Center= 2.0D-14, 2.6D-14, 1.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.798988 1 Sb dxy 29 -0.578299 1 Sb dxy - 23 0.193977 1 Sb dxy 38 0.159227 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.242956D-01 - MO Center= 2.5D-14, -1.3D-14, -9.2D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 -0.926430 1 Sb dyy 34 0.877532 1 Sb dxx - 31 0.297808 1 Sb dyy 28 -0.282090 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.242956D-01 - MO Center= 9.8D-15, 4.9D-15, 3.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.041614 1 Sb dzz 34 -0.563035 1 Sb dxx - 37 -0.478578 1 Sb dyy 33 -0.334835 1 Sb dzz - 28 0.180992 1 Sb dxx 31 0.153843 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.436155D-01 - MO Center= -3.7D-15, -1.2D-15, -1.1D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.892559 1 Sb s 34 -2.627326 1 Sb dxx - 37 -2.627326 1 Sb dyy 39 -2.627326 1 Sb dzz - 28 -1.030200 1 Sb dxx 31 -1.030200 1 Sb dyy - 33 -1.030200 1 Sb dzz 5 0.699952 1 Sb s - 4 -0.476041 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.969565D+01 - MO Center= -2.8D-16, -1.5D-16, -2.0D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.954070 1 Sb dxx 27 -0.711886 1 Sb dzz - 25 -0.242184 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.311769D+00 - MO Center= 1.5D-16, -7.1D-16, 2.3D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.197064 1 Sb s 3 0.695750 1 Sb s - 2 -0.264532 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.857615D+00 - MO Center= -5.7D-16, 2.3D-16, 5.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.078402 1 Sb px 10 -0.637794 1 Sb px - 14 0.452008 1 Sb py 11 -0.267329 1 Sb py - 7 -0.186672 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.857615D+00 - MO Center= -7.7D-17, 7.9D-16, 6.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.061898 1 Sb py 11 -0.628033 1 Sb py - 13 -0.460399 1 Sb px 10 0.272292 1 Sb px - 15 0.188076 1 Sb pz 8 -0.183816 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.857615D+00 - MO Center= 3.3D-16, -6.8D-16, -4.5D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.154075 1 Sb pz 12 -0.682549 1 Sb pz - 14 -0.207433 1 Sb py 9 -0.199772 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.402469D+00 - MO Center= 8.8D-17, 3.7D-18, -4.3D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.750617 1 Sb dyz 26 -0.643247 1 Sb dyz - 30 0.430323 1 Sb dxz 29 -0.354440 1 Sb dxy - 24 -0.158118 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.402469D+00 - MO Center= -1.9D-16, 4.2D-17, -3.4D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.794152 1 Sb dxz 24 -0.659244 1 Sb dxz - 32 -0.431357 1 Sb dyz 26 0.158498 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.402469D+00 - MO Center= 1.3D-16, 6.1D-17, 3.5D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.811220 1 Sb dxy 23 -0.665515 1 Sb dxy - 32 0.349479 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.402469D+00 - MO Center= 6.9D-16, -9.9D-17, -6.7D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.029002 1 Sb dxx 33 -0.742644 1 Sb dzz - 22 -0.378097 1 Sb dxx 31 -0.286357 1 Sb dyy - 27 0.272878 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.402469D+00 - MO Center= 9.0D-17, -1.6D-17, 1.5D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.025770 1 Sb dyy 33 -0.756992 1 Sb dzz - 25 -0.376909 1 Sb dyy 27 0.278149 1 Sb dzz - 28 -0.268778 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.209762D-01 - MO Center= 7.4D-15, -9.2D-15, 2.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.600777 1 Sb s 6 0.580172 1 Sb s - 5 0.543411 1 Sb s 3 0.230573 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.220974D-01 - MO Center= 2.3D-15, -4.0D-15, 5.4D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.698405 1 Sb pz 21 -0.370566 1 Sb pz - 15 -0.366568 1 Sb pz 16 -0.223231 1 Sb px - 12 0.165778 1 Sb pz 17 -0.163505 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-1.220974D-01 - MO Center= -9.4D-16, 7.4D-16, 7.5D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.589395 1 Sb py 16 0.385621 1 Sb px - 20 -0.312726 1 Sb py 14 -0.309352 1 Sb py - 18 0.261240 1 Sb pz 19 -0.204606 1 Sb px - 13 -0.202399 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-1.220974D-01 - MO Center= 4.7D-15, 9.7D-15, -3.5D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.604814 1 Sb px 17 -0.436137 1 Sb py - 19 -0.320908 1 Sb px 13 -0.317446 1 Sb px - 20 0.231410 1 Sb py 14 0.228913 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.057958D-01 - MO Center= 9.8D-14, -6.1D-14, -3.8D-16, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.778796 1 Sb s 5 -1.966453 1 Sb s - 34 -1.142132 1 Sb dxx 37 -1.142132 1 Sb dyy - 39 -1.142132 1 Sb dzz 28 -0.437206 1 Sb dxx - 31 -0.437206 1 Sb dyy 33 -0.437206 1 Sb dzz - 4 -0.381857 1 Sb s 3 -0.350840 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.897325D-01 - MO Center= -1.8D-14, -1.7D-16, -1.4D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.292719 1 Sb pz 18 1.269792 1 Sb pz - 15 -0.441977 1 Sb pz 19 0.200039 1 Sb px - 16 0.196491 1 Sb px 12 0.191730 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.897325D-01 - MO Center= -6.6D-14, -2.4D-14, 3.4D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.255066 1 Sb px 16 1.232807 1 Sb px - 13 -0.429103 1 Sb px 20 0.312298 1 Sb py - 17 0.306759 1 Sb py 21 -0.216328 1 Sb pz - 18 -0.212491 1 Sb pz 10 0.186145 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.897325D-01 - MO Center= -2.0D-14, 8.4D-14, -8.5D-16, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.270279 1 Sb py 17 1.247750 1 Sb py - 14 -0.434305 1 Sb py 19 -0.322974 1 Sb px - 16 -0.317246 1 Sb px 11 0.188402 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 2.679549D-01 - MO Center= 1.3D-15, 1.0D-14, -3.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.446265 1 Sb dyz 35 -1.060880 1 Sb dxy - 32 -0.450283 1 Sb dyz 29 0.330296 1 Sb dxy - 36 -0.214285 1 Sb dxz 26 0.150548 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.679549D-01 - MO Center= -2.1D-15, -1.7D-15, -2.6D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.403515 1 Sb dxy 38 1.081576 1 Sb dyz - 29 -0.436973 1 Sb dxy 36 0.351306 1 Sb dxz - 32 -0.336740 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.679549D-01 - MO Center= 2.3D-14, 5.1D-15, -2.4D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.758885 1 Sb dxz 30 -0.547614 1 Sb dxz - 35 -0.409552 1 Sb dxy 24 0.183090 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.679549D-01 - MO Center= -3.1D-15, -1.0D-14, -7.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.006319 1 Sb dyy 39 -0.740331 1 Sb dzz - 31 -0.313309 1 Sb dyy 34 -0.265989 1 Sb dxx - 33 0.230496 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 2.679549D-01 - MO Center= -1.2D-14, -3.0D-15, 2.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.008424 1 Sb dxx 39 -0.734576 1 Sb dzz - 28 -0.313964 1 Sb dxx 37 -0.273847 1 Sb dyy - 33 0.228704 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.803452D-01 - MO Center= -1.2D-14, 4.4D-15, 1.4D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.942755 1 Sb s 34 -2.638214 1 Sb dxx - 37 -2.638214 1 Sb dyy 39 -2.638214 1 Sb dzz - 28 -1.028139 1 Sb dxx 31 -1.028139 1 Sb dyy - 33 -1.028139 1 Sb dzz 5 0.668962 1 Sb s - 4 -0.469357 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 5 6 7 8 7 11 - overlap 1.000 1.000 0.685 0.824 0.704 1.000 0.704 0.925 0.710 0.738 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 14 13 15 16 17 18 19 20 - overlap 0.897 0.646 0.993 0.972 1.000 0.840 0.653 0.780 0.839 0.857 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 23 22 24 26 27 25 28 30 31 - overlap 0.985 0.961 0.962 0.999 0.905 0.952 0.940 0.999 0.948 0.984 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 29 34 32 33 35 36 37 38 39 - overlap 0.949 0.901 0.741 0.824 0.737 0.737 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7530 (Exact = 3.7500) - - - Task times cpu: 22.7s wall: 22.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.26928800 Hartree-Fock Exchange - 1.00000000 B97-3 (TW Keal, DJ Tozer, J.Chem.Phys. 123, 121103 (2005) doi:10.1063/1.2061227) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1567.1 - Time prior to 1st pass: 1567.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6314.8533524280 -6.31D+03 1.63D-02 5.13D-01 1570.6 - 8.14D-03 5.08D-01 - d= 0,ls=0.0,diis 2 -6314.8714996817 -1.81D-02 2.90D-03 2.01D-03 1574.1 - 5.96D-03 1.82D-03 - d= 0,ls=0.0,diis 3 -6314.8725364409 -1.04D-03 1.13D-03 3.60D-04 1577.5 - 1.23D-03 3.87D-04 - d= 0,ls=0.0,diis 4 -6314.8727454028 -2.09D-04 6.74D-05 5.78D-07 1580.9 - 1.11D-04 4.01D-07 - d= 0,ls=0.0,diis 5 -6314.8727457643 -3.61D-07 4.52D-06 8.89D-09 1584.1 - 8.89D-06 1.03D-08 - - - Total DFT energy = -6314.872745764262 - One electron energy = -8692.570482232930 - Coulomb energy = 2543.483577541542 - Exchange-Corr. energy = -165.785841072874 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000061352 - - Total iterative time = 17.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.971330D+01 - MO Center= -6.3D-17, 2.9D-17, 2.2D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.910100 1 Sb dxx 27 -0.789210 1 Sb dzz - 26 -0.163987 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-5.357502D+00 - MO Center= 6.5D-16, -2.3D-16, -5.4D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.190262 1 Sb s 3 0.697064 1 Sb s - 2 -0.264017 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.891618D+00 - MO Center= 2.0D-16, -1.5D-16, -3.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.138940 1 Sb py 11 -0.674487 1 Sb py - 13 0.234315 1 Sb px 8 -0.197594 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.891618D+00 - MO Center= 9.6D-17, 3.8D-18, 1.7D-18, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.133558 1 Sb pz 12 -0.671299 1 Sb pz - 13 -0.282488 1 Sb px 9 -0.196660 1 Sb pz - 10 0.167291 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.891618D+00 - MO Center= -9.4D-16, 1.2D-16, 4.5D-18, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.111843 1 Sb px 10 -0.658440 1 Sb px - 14 -0.259941 1 Sb py 15 0.259102 1 Sb pz - 7 -0.192893 1 Sb px 11 0.153939 1 Sb py - 12 -0.153442 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.421522D+00 - MO Center= 1.4D-16, -2.2D-16, 8.4D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.720007 1 Sb dxy 30 -0.648795 1 Sb dxz - 23 -0.633387 1 Sb dxy 24 0.238916 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.421522D+00 - MO Center= 4.2D-17, -8.9D-17, -2.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.717901 1 Sb dxz 29 0.650088 1 Sb dxy - 24 -0.632611 1 Sb dxz 23 -0.239393 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.421522D+00 - MO Center= 1.5D-17, 4.1D-16, 4.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.836500 1 Sb dyz 26 -0.676285 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.421522D+00 - MO Center= -4.1D-17, 1.7D-16, 4.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.030861 1 Sb dzz 31 -0.734349 1 Sb dyy - 27 -0.379611 1 Sb dzz 28 -0.296512 1 Sb dxx - 25 0.270421 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.421522D+00 - MO Center= -2.0D-16, -3.3D-17, -5.0D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.019427 1 Sb dxx 31 -0.766289 1 Sb dyy - 22 -0.375401 1 Sb dxx 25 0.282183 1 Sb dyy - 33 -0.253138 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-5.262457D-01 - MO Center= 7.1D-15, -5.7D-15, -6.4D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.671841 1 Sb s 4 0.498048 1 Sb s - 6 0.396217 1 Sb s 3 0.236188 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.387324D-01 - MO Center= -1.4D-15, 3.9D-15, -6.1D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.905337 1 Sb py 14 -0.449555 1 Sb py - 20 -0.230029 1 Sb py 11 0.202812 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-2.387324D-01 - MO Center= 7.6D-15, -4.4D-15, 3.5D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.905882 1 Sb pz 15 -0.449826 1 Sb pz - 21 -0.230168 1 Sb pz 12 0.202934 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-2.387324D-01 - MO Center= -4.0D-15, -4.0D-15, 1.4D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.904114 1 Sb px 13 -0.448948 1 Sb px - 19 -0.229718 1 Sb px 10 0.202538 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.133844D-01 - MO Center= 2.2D-13, 3.4D-13, 8.4D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.889274 1 Sb s 5 -1.927864 1 Sb s - 34 -1.183065 1 Sb dxx 37 -1.183065 1 Sb dyy - 39 -1.183065 1 Sb dzz 28 -0.457935 1 Sb dxx - 31 -0.457935 1 Sb dyy 33 -0.457935 1 Sb dzz - 4 -0.378941 1 Sb s 3 -0.343257 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.557569D-01 - MO Center= 2.6D-13, -3.8D-13, -4.3D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.899272 1 Sb pz 20 0.824247 1 Sb py - 18 0.787671 1 Sb pz 17 0.721956 1 Sb py - 19 -0.580679 1 Sb px 16 -0.508615 1 Sb px - 15 -0.264177 1 Sb pz 14 -0.242137 1 Sb py - 13 0.170585 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.557569D-01 - MO Center= -5.1D-13, -1.4D-13, -2.1D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.219183 1 Sb px 16 1.067880 1 Sb px - 21 0.458383 1 Sb pz 18 0.401497 1 Sb pz - 13 -0.358157 1 Sb px 20 0.358803 1 Sb py - 17 0.314275 1 Sb py 10 0.154880 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.557569D-01 - MO Center= 2.9D-14, 2.1D-13, -1.9D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.008533 1 Sb py 21 -0.898029 1 Sb pz - 17 0.883372 1 Sb py 18 -0.786582 1 Sb pz - 14 -0.296274 1 Sb py 15 0.263812 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.313824D-01 - MO Center= 3.6D-15, -1.3D-15, -1.5D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.539685 1 Sb dxz 38 -0.937540 1 Sb dyz - 30 -0.498548 1 Sb dxz 32 0.303574 1 Sb dyz - 24 0.167598 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 2.313824D-01 - MO Center= -5.8D-15, 5.1D-15, -4.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.367292 1 Sb dxy 38 1.048492 1 Sb dyz - 36 0.541429 1 Sb dxz 29 -0.442728 1 Sb dxy - 32 -0.339500 1 Sb dyz 30 -0.175314 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.313824D-01 - MO Center= 1.6D-15, -9.9D-16, -4.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.174965 1 Sb dxy 38 -1.132933 1 Sb dyz - 36 -0.773233 1 Sb dxz 29 -0.380452 1 Sb dxy - 32 0.366842 1 Sb dyz 30 0.250372 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.313824D-01 - MO Center= -2.9D-15, 1.1D-16, 1.4D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.905571 1 Sb dzz 34 0.900409 1 Sb dxx - 33 0.293223 1 Sb dzz 28 -0.291551 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.313824D-01 - MO Center= -7.5D-17, -4.2D-15, 7.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.042719 1 Sb dyy 34 -0.525880 1 Sb dxx - 39 -0.516839 1 Sb dzz 31 -0.337631 1 Sb dyy - 28 0.170279 1 Sb dxx 33 0.167352 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.685234D-01 - MO Center= -5.5D-17, -2.3D-15, -4.8D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.879547 1 Sb s 34 -2.624101 1 Sb dxx - 37 -2.624101 1 Sb dyy 39 -2.624101 1 Sb dzz - 28 -1.030394 1 Sb dxx 31 -1.030394 1 Sb dyy - 33 -1.030394 1 Sb dzz 5 0.709710 1 Sb s - 4 -0.475045 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.971064D+01 - MO Center= 3.2D-17, 1.8D-16, 2.7D-18, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.871369 1 Sb dxx 25 -0.843383 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.350116D+00 - MO Center= 5.5D-16, -6.3D-16, -4.8D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.181726 1 Sb s 3 0.696341 1 Sb s - 2 -0.263882 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.883356D+00 - MO Center= 2.4D-16, -3.1D-16, -1.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.149025 1 Sb py 11 -0.680373 1 Sb py - 15 0.227597 1 Sb pz 8 -0.199315 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.883356D+00 - MO Center= -3.7D-16, -3.5D-16, -7.6D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.924081 1 Sb px 15 -0.708594 1 Sb pz - 10 -0.547177 1 Sb px 12 0.419581 1 Sb pz - 7 -0.160295 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.883356D+00 - MO Center= 5.1D-16, -5.0D-17, -1.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.904657 1 Sb pz 13 0.719815 1 Sb px - 12 -0.535675 1 Sb pz 10 -0.426225 1 Sb px - 14 -0.189138 1 Sb py 9 -0.156926 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.411297D+00 - MO Center= -1.9D-16, 2.0D-16, 9.2D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.664362 1 Sb dxy 30 0.793683 1 Sb dxz - 23 -0.612662 1 Sb dxy 24 -0.292160 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.411297D+00 - MO Center= 1.5D-17, 3.4D-18, -6.8D-18, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.665124 1 Sb dxz 29 -0.794080 1 Sb dxy - 24 -0.612943 1 Sb dxz 23 0.292306 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.411297D+00 - MO Center= 2.4D-18, 1.6D-16, -1.7D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.843314 1 Sb dyz 26 -0.678536 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.411297D+00 - MO Center= -4.9D-17, -1.4D-16, -8.3D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.061691 1 Sb dzz 31 -0.602918 1 Sb dyy - 28 -0.458773 1 Sb dxx 27 -0.390815 1 Sb dzz - 25 0.221938 1 Sb dyy 22 0.168877 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.411297D+00 - MO Center= -1.1D-16, 2.4D-16, 5.3D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.961129 1 Sb dxx 31 -0.877572 1 Sb dyy - 22 -0.353798 1 Sb dxx 25 0.323040 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-4.212261D-01 - MO Center= 1.2D-14, -1.1D-14, -8.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.714048 1 Sb s 5 0.561539 1 Sb s - 4 0.550773 1 Sb s 3 0.226779 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.100740D-01 - MO Center= 5.1D-15, 1.4D-15, -5.0D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.658175 1 Sb py 20 -0.481850 1 Sb py - 14 -0.362077 1 Sb py 11 0.164601 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-1.100740D-01 - MO Center= 4.8D-15, -2.9D-15, -2.7D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.504699 1 Sb px 18 0.430271 1 Sb pz - 19 -0.369490 1 Sb px 21 -0.315001 1 Sb pz - 13 -0.277647 1 Sb px 15 -0.236702 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-1.100740D-01 - MO Center= -7.3D-16, -7.2D-15, 4.2D-15, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.501303 1 Sb pz 16 -0.426518 1 Sb px - 21 -0.367004 1 Sb pz 19 0.312254 1 Sb px - 15 -0.275778 1 Sb pz 13 0.234638 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 7.292153D-02 - MO Center= -5.1D-14, -1.2D-13, -9.3D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.135521 1 Sb s 5 -1.910311 1 Sb s - 34 -1.305896 1 Sb dxx 37 -1.305896 1 Sb dyy - 39 -1.305896 1 Sb dzz 28 -0.517789 1 Sb dxx - 31 -0.517789 1 Sb dyy 33 -0.517789 1 Sb dzz - 4 -0.447817 1 Sb s 3 -0.354555 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.664995D-01 - MO Center= 2.2D-14, 1.4D-13, 3.7D-14, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.266259 1 Sb py 20 1.215208 1 Sb py - 14 -0.450687 1 Sb py 18 0.306741 1 Sb pz - 16 0.293334 1 Sb px 21 0.294375 1 Sb pz - 19 0.281508 1 Sb px 11 0.196324 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.664995D-01 - MO Center= 1.1D-15, 8.2D-16, 7.2D-16, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.265818 1 Sb px 19 1.214785 1 Sb px - 13 -0.450530 1 Sb px 18 -0.374486 1 Sb pz - 21 -0.359388 1 Sb pz 17 -0.202516 1 Sb py - 10 0.196256 1 Sb px 20 -0.194351 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.664995D-01 - MO Center= 1.5D-14, -1.7D-14, 5.8D-14, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.244676 1 Sb pz 21 1.194495 1 Sb pz - 15 -0.443005 1 Sb pz 17 -0.372991 1 Sb py - 20 -0.357954 1 Sb py 16 0.308557 1 Sb px - 19 0.296117 1 Sb px 12 0.192978 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.991580D-01 - MO Center= -4.6D-15, 4.8D-16, -5.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.344361 1 Sb dxz 35 -1.205955 1 Sb dxy - 30 -0.421242 1 Sb dxz 29 0.377874 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.991580D-01 - MO Center= 2.2D-15, 1.7D-15, 4.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.574071 1 Sb dyz 35 0.638014 1 Sb dxy - 36 0.614980 1 Sb dxz 32 -0.493219 1 Sb dyz - 29 -0.199915 1 Sb dxy 30 -0.192698 1 Sb dxz - 26 0.165252 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.991580D-01 - MO Center= -2.0D-15, 6.9D-15, -1.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.183880 1 Sb dxy 36 1.038005 1 Sb dxz - 38 -0.885402 1 Sb dyz 29 -0.370956 1 Sb dxy - 30 -0.325248 1 Sb dxz 32 0.277431 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.991580D-01 - MO Center= -6.3D-15, 1.9D-15, 1.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.042837 1 Sb dxx 39 -0.531883 1 Sb dzz - 37 -0.510954 1 Sb dyy 28 -0.326762 1 Sb dxx - 33 0.166660 1 Sb dzz 31 0.160102 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 2.991580D-01 - MO Center= -1.9D-18, 5.5D-15, 2.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.909165 1 Sb dyy 39 -0.897081 1 Sb dzz - 31 -0.284877 1 Sb dyy 33 0.281091 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.939755D-01 - MO Center= 2.3D-15, 2.5D-15, 2.6D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.646972 1 Sb s 34 -2.571737 1 Sb dxx - 37 -2.571737 1 Sb dyy 39 -2.571737 1 Sb dzz - 28 -1.021212 1 Sb dxx 31 -1.021212 1 Sb dyy - 33 -1.021212 1 Sb dzz 5 0.795621 1 Sb s - 4 -0.489925 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 9 8 12 - overlap 1.000 1.000 0.939 0.945 0.930 1.000 0.606 0.773 0.813 0.908 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 11 14 13 15 16 17 18 20 19 - overlap 0.692 0.715 0.779 0.777 1.000 0.980 0.783 0.790 0.721 0.719 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 27 26 28 30 30 - overlap 0.998 0.987 0.987 0.999 0.967 0.709 0.709 0.998 0.674 0.707 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 34 33 32 35 36 37 38 39 - overlap 0.806 0.784 0.875 0.740 0.869 0.869 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7530 (Exact = 3.7500) - - - Task times cpu: 19.0s wall: 19.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 B97-D (S Grimme, J.Comp.Chem. 27, 1787 (2006) doi:10.1002/jcc.20495) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1586.0 - Time prior to 1st pass: 1586.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6318.8243133146 -6.32D+03 2.60D-02 1.52D+00 1589.3 - 1.60D-02 1.52D+00 - d= 0,ls=0.0,diis 2 -6318.8523181355 -2.80D-02 9.30D-03 7.70D-03 1592.5 - 1.02D-02 6.74D-03 - d= 0,ls=0.0,diis 3 -6318.8552062588 -2.89D-03 3.48D-03 2.99D-03 1595.8 - 3.08D-03 3.68D-03 - d= 0,ls=0.0,diis 4 -6318.8573264565 -2.12D-03 6.23D-05 5.08D-07 1599.1 - 7.48D-04 3.52D-06 - d= 0,ls=0.0,diis 5 -6318.8573288005 -2.34D-06 1.04D-05 2.19D-08 1602.3 - 5.75D-05 2.63D-07 - d= 0,ls=0.0,diis 6 -6318.8573288898 -8.93D-08 2.37D-06 4.04D-10 1605.6 - 8.91D-06 3.65D-09 - - - Total DFT energy = -6318.857328889798 - One electron energy = -8694.390577267528 - Coulomb energy = 2545.361048017597 - Exchange-Corr. energy = -169.827799639866 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000045230 - - Total iterative time = 19.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.946227D+01 - MO Center= 1.6D-16, -3.1D-17, -1.3D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.952393 1 Sb dzz 22 -0.713748 1 Sb dxx - 25 -0.238645 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.114997D+00 - MO Center= 1.6D-16, -1.0D-16, -6.2D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.230333 1 Sb s 3 0.695318 1 Sb s - 2 -0.266492 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.705815D+00 - MO Center= 3.1D-16, -3.1D-17, 6.5D-18, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.138589 1 Sb pz 12 -0.673488 1 Sb pz - 13 0.232793 1 Sb px 9 -0.197060 1 Sb pz - 14 -0.156677 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.705815D+00 - MO Center= -2.2D-16, 3.2D-16, 4.7D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.959228 1 Sb px 14 -0.613438 1 Sb py - 10 -0.567395 1 Sb px 11 0.362856 1 Sb py - 15 -0.280535 1 Sb pz 7 -0.166018 1 Sb px - 12 0.165940 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.705815D+00 - MO Center= 8.3D-17, 2.6D-16, 8.1D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.987052 1 Sb py 13 0.633098 1 Sb px - 11 -0.583852 1 Sb py 10 -0.374485 1 Sb px - 8 -0.170833 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.335618D+00 - MO Center= -1.9D-16, 3.4D-17, 1.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.817259 1 Sb dxz 24 -0.667443 1 Sb dxz - 32 -0.255736 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.335618D+00 - MO Center= -2.3D-16, 4.0D-17, 6.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.742482 1 Sb dxy 23 -0.639979 1 Sb dxy - 32 -0.539731 1 Sb dyz 26 0.198232 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.335618D+00 - MO Center= -1.7D-16, 1.7D-16, 2.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.029675 1 Sb dyz 28 -0.769163 1 Sb dxx - 33 0.629812 1 Sb dzz 29 0.504790 1 Sb dxy - 26 -0.378179 1 Sb dyz 22 0.282498 1 Sb dxx - 30 0.240468 1 Sb dxz 27 -0.231317 1 Sb dzz - 23 -0.185399 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.335618D+00 - MO Center= 1.4D-16, -2.7D-16, 8.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.130045 1 Sb dyz 33 -0.813281 1 Sb dzz - 31 0.538172 1 Sb dyy 26 -0.415043 1 Sb dyz - 27 0.298702 1 Sb dzz 28 0.275110 1 Sb dxx - 29 0.209313 1 Sb dxy 25 -0.197660 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.335618D+00 - MO Center= 4.4D-16, -5.9D-18, -1.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.904746 1 Sb dyy 32 -0.833254 1 Sb dyz - 28 -0.667411 1 Sb dxx 25 -0.332295 1 Sb dyy - 26 0.306037 1 Sb dyz 22 0.245127 1 Sb dxx - 33 -0.237335 1 Sb dzz 29 -0.229427 1 Sb dxy - - Vector 24 Occ=1.000000D+00 E=-4.646129D-01 - MO Center= 8.5D-15, 2.2D-15, 8.6D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.697697 1 Sb s 4 0.551145 1 Sb s - 6 0.317366 1 Sb s 3 0.245120 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.014776D-01 - MO Center= -2.6D-15, 1.1D-15, -3.1D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.925897 1 Sb px 13 -0.452280 1 Sb px - 10 0.203470 1 Sb px 19 -0.195777 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-2.014776D-01 - MO Center= 1.2D-14, -9.1D-15, -1.1D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.696419 1 Sb py 18 -0.624320 1 Sb pz - 14 -0.340185 1 Sb py 15 0.304967 1 Sb pz - 11 0.153041 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-2.014776D-01 - MO Center= 1.0D-14, 1.5D-14, -3.5D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.687518 1 Sb pz 17 0.620562 1 Sb py - 15 -0.335837 1 Sb pz 14 -0.303131 1 Sb py - 12 0.151085 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.025880D-01 - MO Center= 4.4D-13, 5.9D-13, 6.1D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.715482 1 Sb s 5 -1.912446 1 Sb s - 34 -1.104008 1 Sb dxx 37 -1.104008 1 Sb dyy - 39 -1.104008 1 Sb dzz 28 -0.449763 1 Sb dxx - 31 -0.449763 1 Sb dyy 33 -0.449763 1 Sb dzz - 4 -0.396249 1 Sb s 3 -0.340223 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.254736D-01 - MO Center= -3.8D-13, -6.8D-13, -5.5D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.900889 1 Sb py 21 0.891800 1 Sb pz - 17 0.771285 1 Sb py 18 0.763504 1 Sb pz - 19 0.482026 1 Sb px 16 0.412681 1 Sb px - 14 -0.255072 1 Sb py 15 -0.252499 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.254736D-01 - MO Center= -3.3D-14, 5.8D-14, -3.0D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.013311 1 Sb py 17 0.867534 1 Sb py - 21 -0.773568 1 Sb pz 18 -0.662281 1 Sb pz - 19 -0.462657 1 Sb px 16 -0.396098 1 Sb px - 14 -0.286902 1 Sb py 15 0.219023 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.254736D-01 - MO Center= -9.2D-14, -1.0D-14, -2.9D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.180194 1 Sb px 16 1.010409 1 Sb px - 21 -0.667490 1 Sb pz 18 -0.571463 1 Sb pz - 13 -0.334152 1 Sb px 15 0.188989 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 1.888233D-01 - MO Center= -1.3D-14, -2.2D-15, -3.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.637282 1 Sb dxy 36 0.622077 1 Sb dxz - 29 -0.525008 1 Sb dxy 38 0.440236 1 Sb dyz - 30 -0.199474 1 Sb dxz 23 0.175956 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 1.888233D-01 - MO Center= -1.4D-15, 1.1D-14, 3.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.506831 1 Sb dyz 36 0.725129 1 Sb dxz - 35 -0.680138 1 Sb dxy 32 -0.483178 1 Sb dyz - 30 -0.232518 1 Sb dxz 29 0.218092 1 Sb dxy - 26 0.161937 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 1.888233D-01 - MO Center= -7.3D-16, -1.9D-14, 4.7D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.515400 1 Sb dxz 38 -0.886330 1 Sb dyz - 30 -0.485925 1 Sb dxz 35 -0.340309 1 Sb dxy - 32 0.284209 1 Sb dyz 24 0.162858 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 1.888233D-01 - MO Center= -3.1D-14, 2.5D-14, 9.6D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.960450 1 Sb dyy 34 -0.818876 1 Sb dxx - 31 -0.307976 1 Sb dyy 28 0.262579 1 Sb dxx - 36 0.175349 1 Sb dxz - - Vector 36 Occ=0.000000D+00 E= 1.888233D-01 - MO Center= 8.4D-14, 2.4D-14, -2.5D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.026474 1 Sb dzz 34 -0.644413 1 Sb dxx - 37 -0.382061 1 Sb dyy 33 -0.329147 1 Sb dzz - 28 0.206636 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 6.969326D-01 - MO Center= -3.3D-15, -4.0D-15, -5.9D-15, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.009272 1 Sb s 34 -2.646136 1 Sb dxx - 37 -2.646136 1 Sb dyy 39 -2.646136 1 Sb dzz - 28 -1.001007 1 Sb dxx 31 -1.001007 1 Sb dyy - 33 -1.001007 1 Sb dzz 5 0.603115 1 Sb s - 4 -0.415734 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.945964D+01 - MO Center= 1.6D-16, 4.2D-19, -1.8D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.876686 1 Sb dzz 22 -0.708828 1 Sb dxx - 26 0.452551 1 Sb dyz 24 0.370703 1 Sb dxz - 25 -0.167858 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.111157D+00 - MO Center= 3.8D-16, -4.1D-17, -3.7D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.217491 1 Sb s 3 0.694206 1 Sb s - 2 -0.266363 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.702012D+00 - MO Center= 2.3D-16, 8.3D-17, 3.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.164939 1 Sb pz 12 -0.688837 1 Sb pz - 9 -0.201534 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.702012D+00 - MO Center= -2.5D-16, 1.6D-17, -4.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.003015 1 Sb py 11 -0.593090 1 Sb py - 13 -0.592522 1 Sb px 10 0.350362 1 Sb px - 8 -0.173521 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.702012D+00 - MO Center= -6.0D-17, -4.8D-16, -2.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.011112 1 Sb px 10 -0.597878 1 Sb px - 14 0.596406 1 Sb py 11 -0.352659 1 Sb py - 7 -0.174922 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.325714D+00 - MO Center= 4.6D-17, -3.4D-17, 2.4D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 -1.355226 1 Sb dyz 30 1.232464 1 Sb dxz - 26 0.497530 1 Sb dyz 24 -0.452462 1 Sb dxz - 29 0.224836 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.325714D+00 - MO Center= -3.5D-17, -2.3D-17, 5.0D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.369545 1 Sb dxz 32 1.235997 1 Sb dyz - 24 -0.502787 1 Sb dxz 26 -0.453758 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.325714D+00 - MO Center= 3.5D-16, 1.9D-16, 3.4D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.825025 1 Sb dxy 23 -0.670002 1 Sb dxy - 32 0.209768 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.325714D+00 - MO Center= -2.1D-17, -9.1D-17, 3.6D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.063403 1 Sb dxx 31 -0.540269 1 Sb dyy - 33 -0.523134 1 Sb dzz 22 -0.390396 1 Sb dxx - 25 0.198343 1 Sb dyy 27 0.192053 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.325714D+00 - MO Center= 2.3D-18, 1.2D-16, 1.6D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.928412 1 Sb dzz 31 0.914436 1 Sb dyy - 27 0.340838 1 Sb dzz 25 -0.335707 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-3.907231D-01 - MO Center= 1.4D-14, 5.7D-16, 7.2D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.753853 1 Sb s 4 0.648224 1 Sb s - 5 0.458919 1 Sb s 3 0.223542 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.553376D-01 - MO Center= 2.2D-14, -3.6D-14, -2.9D-14, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.677909 1 Sb pz 21 -0.426555 1 Sb pz - 15 -0.361623 1 Sb pz 16 0.195029 1 Sb px - 12 0.163668 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-1.553376D-01 - MO Center= 1.2D-15, -2.5D-14, -1.7D-14, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.677241 1 Sb px 19 -0.426135 1 Sb px - 13 -0.361266 1 Sb px 18 -0.195999 1 Sb pz - 10 0.163507 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-1.553376D-01 - MO Center= 8.9D-15, -1.8D-15, -2.1D-15, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.704630 1 Sb py 20 -0.443368 1 Sb py - 14 -0.375876 1 Sb py 11 0.170119 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 4.313427D-02 - MO Center= 6.7D-14, 2.0D-13, 9.5D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.768001 1 Sb s 5 -1.969103 1 Sb s - 34 -1.146865 1 Sb dxx 37 -1.146865 1 Sb dyy - 39 -1.146865 1 Sb dzz 28 -0.453571 1 Sb dxx - 31 -0.453571 1 Sb dyy 33 -0.453571 1 Sb dzz - 4 -0.426280 1 Sb s 3 -0.358949 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.464206D-01 - MO Center= -5.2D-15, -1.8D-13, -1.8D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.303153 1 Sb py 20 1.286416 1 Sb py - 14 -0.456368 1 Sb py 11 0.198065 1 Sb py - 16 0.153304 1 Sb px 19 0.151335 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.464206D-01 - MO Center= -7.7D-14, 1.9D-15, -7.5D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.967366 1 Sb px 19 0.954942 1 Sb px - 18 0.885402 1 Sb pz 21 0.874030 1 Sb pz - 13 -0.338774 1 Sb px 15 -0.310070 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.464206D-01 - MO Center= 3.3D-14, -1.3D-14, -3.9D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.968387 1 Sb pz 21 0.955949 1 Sb pz - 16 -0.875145 1 Sb px 19 -0.863905 1 Sb px - 15 -0.339132 1 Sb pz 13 0.306478 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.311242D-01 - MO Center= -4.3D-14, 6.7D-14, 4.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.435290 1 Sb dyz 35 -1.010543 1 Sb dxy - 32 -0.444442 1 Sb dyz 36 -0.373002 1 Sb dxz - 29 0.312918 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.311242D-01 - MO Center= -6.2D-15, 1.6D-15, 3.5D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.346247 1 Sb dxy 36 -0.988622 1 Sb dxz - 38 0.687085 1 Sb dyz 29 -0.416869 1 Sb dxy - 30 0.306130 1 Sb dxz 32 -0.212758 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.311242D-01 - MO Center= -7.4D-15, -1.8D-15, -1.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.464154 1 Sb dxz 38 0.834632 1 Sb dyz - 35 0.648001 1 Sb dxy 30 -0.453379 1 Sb dxz - 32 -0.258446 1 Sb dyz 29 -0.200655 1 Sb dxy - 24 0.151427 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.311242D-01 - MO Center= -2.0D-15, -1.1D-14, 2.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.015322 1 Sb dyy 39 -0.689520 1 Sb dzz - 34 -0.325802 1 Sb dxx 31 -0.314397 1 Sb dyy - 33 0.213512 1 Sb dzz 38 0.180503 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 2.311242D-01 - MO Center= -6.3D-15, 8.7D-17, 2.7D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.987367 1 Sb dxx 39 -0.780792 1 Sb dzz - 28 -0.305741 1 Sb dxx 33 0.241774 1 Sb dzz - 37 -0.206575 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.329896D-01 - MO Center= 1.3D-16, -6.2D-15, -5.0D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.910822 1 Sb s 34 -2.622336 1 Sb dxx - 37 -2.622336 1 Sb dyy 39 -2.622336 1 Sb dzz - 28 -0.986017 1 Sb dxx 31 -0.986017 1 Sb dyy - 33 -0.986017 1 Sb dzz 5 0.629213 1 Sb s - 4 -0.401352 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 8 7 7 11 - overlap 1.000 1.000 0.937 0.833 0.896 1.000 0.819 0.693 0.691 0.893 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 13 10 14 15 16 17 18 19 21 - overlap 0.835 0.722 0.808 0.947 1.000 0.937 0.830 0.893 0.760 0.904 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 23 22 24 26 27 27 28 29 29 - overlap 0.710 0.717 0.632 0.996 0.897 0.719 0.657 0.996 0.660 0.715 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 34 32 33 35 36 37 38 39 - overlap 0.924 0.717 0.794 0.783 0.818 0.836 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7591 (Exact = 3.7500) - - - Task times cpu: 21.4s wall: 21.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 B97-GGA1 (AJ Cohen, NC Handy, Chem.Phys.Lett. 316, 160 (2000) doi:10.1016/S0009-2614(99)01273-7) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1607.4 - Time prior to 1st pass: 1607.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6320.0393466780 -6.32D+03 2.81D-02 1.71D+00 1610.7 - 1.73D-02 1.71D+00 - d= 0,ls=0.0,diis 2 -6320.0722218890 -3.29D-02 9.59D-03 9.37D-03 1613.9 - 1.10D-02 8.51D-03 - d= 0,ls=0.0,diis 3 -6320.0757521230 -3.53D-03 3.62D-03 3.19D-03 1617.2 - 3.22D-03 3.85D-03 - d= 0,ls=0.0,diis 4 -6320.0779282185 -2.18D-03 4.75D-05 1.16D-07 1620.4 - 7.17D-04 2.83D-06 - d= 0,ls=0.0,diis 5 -6320.0779301582 -1.94D-06 1.10D-05 2.94D-08 1623.7 - 3.92D-05 1.36D-07 - d= 0,ls=0.0,diis 6 -6320.0779302183 -6.00D-08 1.44D-06 1.41D-10 1626.9 - 5.75D-06 2.15D-09 - - - Total DFT energy = -6320.077930218253 - One electron energy = -8695.333325593099 - Coulomb energy = 2546.337121328243 - Exchange-Corr. energy = -171.081725953397 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000038167 - - Total iterative time = 19.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.951313D+01 - MO Center= -5.1D-17, -2.9D-16, -4.9D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.993473 1 Sb dyy 22 -0.514783 1 Sb dxx - 27 -0.478690 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.132937D+00 - MO Center= -6.9D-16, -1.2D-16, 8.9D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.235071 1 Sb s 3 0.695103 1 Sb s - 2 -0.266579 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.723167D+00 - MO Center= 2.5D-16, 2.6D-16, 6.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.149657 1 Sb px 10 -0.679472 1 Sb px - 7 -0.198730 1 Sb px 15 0.175733 1 Sb pz - 14 0.155316 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.723167D+00 - MO Center= -2.3D-16, 3.8D-16, -4.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.153189 1 Sb pz 12 -0.681559 1 Sb pz - 9 -0.199340 1 Sb pz 13 -0.155992 1 Sb px - 14 -0.150122 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.723167D+00 - MO Center= -4.7D-16, 5.3D-16, 3.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.153281 1 Sb py 11 -0.681613 1 Sb py - 8 -0.199356 1 Sb py 13 -0.175133 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.349749D+00 - MO Center= 6.0D-17, 1.4D-16, -8.8D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.576381 1 Sb dyz 30 0.843431 1 Sb dxz - 26 -0.578128 1 Sb dyz 29 0.442921 1 Sb dxy - 24 -0.309323 1 Sb dxz 23 -0.162438 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.349749D+00 - MO Center= 2.3D-16, -5.2D-16, -5.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.193589 1 Sb dxz 29 1.047616 1 Sb dxy - 32 -0.932956 1 Sb dyz 24 -0.437741 1 Sb dxz - 23 -0.384207 1 Sb dxy 26 0.342156 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.349749D+00 - MO Center= 5.6D-17, 3.9D-16, -2.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.448751 1 Sb dxy 30 -1.120951 1 Sb dxz - 23 -0.531320 1 Sb dxy 24 0.411102 1 Sb dxz - 32 0.192718 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.349749D+00 - MO Center= 1.9D-16, 2.6D-17, 2.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.027951 1 Sb dyy 28 -0.749838 1 Sb dxx - 25 -0.376995 1 Sb dyy 33 -0.278113 1 Sb dzz - 22 0.274998 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.349749D+00 - MO Center= 8.5D-17, -1.5D-17, -4.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.026394 1 Sb dzz 28 -0.754048 1 Sb dxx - 27 -0.376424 1 Sb dzz 22 0.276542 1 Sb dxx - 31 -0.272346 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-4.680316D-01 - MO Center= -1.5D-14, 3.5D-15, 1.5D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.702035 1 Sb s 4 0.556074 1 Sb s - 6 0.285116 1 Sb s 3 0.245903 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.041212D-01 - MO Center= 1.2D-14, 2.5D-16, -1.5D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.914501 1 Sb pz 15 -0.443572 1 Sb pz - 12 0.199216 1 Sb pz 17 0.189275 1 Sb py - 21 -0.174976 1 Sb pz 16 0.170551 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-2.041212D-01 - MO Center= -1.2D-14, -1.0D-14, 3.2D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.933827 1 Sb px 13 -0.452946 1 Sb px - 10 0.203426 1 Sb px 19 -0.178673 1 Sb px - 18 -0.164894 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-2.041212D-01 - MO Center= 3.9D-16, -2.1D-15, 1.1D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.929192 1 Sb py 14 -0.450697 1 Sb py - 11 0.202416 1 Sb py 18 -0.194223 1 Sb pz - 20 -0.177786 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.111328D-01 - MO Center= -4.3D-13, 1.2D-12, 8.1D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.683882 1 Sb s 5 -1.908984 1 Sb s - 34 -1.089932 1 Sb dxx 37 -1.089932 1 Sb dyy - 39 -1.089932 1 Sb dzz 28 -0.448922 1 Sb dxx - 31 -0.448922 1 Sb dyy 33 -0.448922 1 Sb dzz - 4 -0.400404 1 Sb s 3 -0.339673 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.283642D-01 - MO Center= 2.2D-14, -3.0D-14, -7.3D-14, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.111841 1 Sb pz 18 0.941106 1 Sb pz - 20 -0.745152 1 Sb py 17 -0.630725 1 Sb py - 15 -0.309198 1 Sb pz 19 0.232271 1 Sb px - 14 0.207223 1 Sb py 16 0.196603 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.283642D-01 - MO Center= 7.7D-13, -9.5D-13, -8.4D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.887070 1 Sb py 17 0.750850 1 Sb py - 21 0.743148 1 Sb pz 19 -0.711499 1 Sb px - 18 0.629029 1 Sb pz 16 -0.602240 1 Sb px - 14 -0.246690 1 Sb py 15 -0.206666 1 Sb pz - 13 0.197864 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.283642D-01 - MO Center= -2.9D-13, -1.9D-13, -7.0D-14, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.133672 1 Sb px 16 0.959584 1 Sb px - 20 0.709400 1 Sb py 17 0.600464 1 Sb py - 13 -0.315268 1 Sb px 21 0.238605 1 Sb pz - 18 0.201965 1 Sb pz 14 -0.197281 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 1.850781D-01 - MO Center= -1.2D-13, -2.7D-14, -1.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.662496 1 Sb dxz 35 0.642719 1 Sb dxy - 30 -0.529683 1 Sb dxz 38 0.260852 1 Sb dyz - 29 -0.204775 1 Sb dxy 24 0.177191 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 1.850781D-01 - MO Center= 9.0D-15, -3.8D-14, -9.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.647413 1 Sb dyz 35 0.534339 1 Sb dxy - 32 -0.524878 1 Sb dyz 36 -0.479014 1 Sb dxz - 26 0.175584 1 Sb dyz 29 -0.170244 1 Sb dxy - 30 0.152617 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 1.850781D-01 - MO Center= 4.8D-14, 4.0D-14, 6.2D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.595038 1 Sb dxy 38 -0.671449 1 Sb dyz - 36 -0.514956 1 Sb dxz 29 -0.508190 1 Sb dxy - 32 0.213928 1 Sb dyz 23 0.170002 1 Sb dxy - 30 0.164068 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 1.850781D-01 - MO Center= 5.2D-15, 1.4D-14, 1.4D-13, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.900852 1 Sb dxx 39 -0.890930 1 Sb dzz - 28 -0.287018 1 Sb dxx 33 0.283857 1 Sb dzz - 38 -0.171458 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 1.850781D-01 - MO Center= 3.6D-15, 3.9D-15, 1.5D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.042521 1 Sb dyy 39 -0.529209 1 Sb dzz - 34 -0.513312 1 Sb dxx 31 -0.332155 1 Sb dyy - 33 0.168610 1 Sb dzz 28 0.163545 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 6.943059D-01 - MO Center= 9.2D-16, -2.8D-15, -8.1D-16, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.034864 1 Sb s 34 -2.650695 1 Sb dxx - 37 -2.650695 1 Sb dyy 39 -2.650695 1 Sb dzz - 28 -0.998536 1 Sb dxx 31 -0.998536 1 Sb dyy - 33 -0.998536 1 Sb dzz 5 0.588999 1 Sb s - 4 -0.408604 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.951047D+01 - MO Center= 4.1D-16, -4.6D-16, -3.3D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.941766 1 Sb dxx 25 -0.734664 1 Sb dyy - 27 -0.207102 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.129827D+00 - MO Center= -7.5D-16, 2.2D-17, 1.2D-15, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.219803 1 Sb s 3 0.693776 1 Sb s - 2 -0.266404 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.720246D+00 - MO Center= -2.0D-16, -1.8D-16, -8.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.172763 1 Sb pz 12 -0.692876 1 Sb pz - 9 -0.202632 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.720246D+00 - MO Center= 3.9D-16, -7.1D-19, 2.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.127655 1 Sb px 10 -0.666226 1 Sb px - 14 0.327417 1 Sb py 7 -0.194838 1 Sb px - 11 -0.193440 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.720246D+00 - MO Center= -4.4D-16, 1.4D-16, 2.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.127120 1 Sb py 11 -0.665910 1 Sb py - 13 -0.325589 1 Sb px 8 -0.194746 1 Sb py - 10 0.192360 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.340396D+00 - MO Center= 2.9D-16, -1.5D-17, 3.6D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.845144 1 Sb dxz 24 -0.676377 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.340396D+00 - MO Center= 6.0D-18, 9.8D-17, 1.8D-18, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.845644 1 Sb dyz 26 -0.676561 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.340396D+00 - MO Center= 5.1D-17, 5.9D-17, 1.1D-18, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.846709 1 Sb dxy 23 -0.676951 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.340396D+00 - MO Center= -1.3D-16, -1.1D-16, -1.5D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.033531 1 Sb dyy 28 -0.747185 1 Sb dxx - 25 -0.378863 1 Sb dyy 33 -0.286346 1 Sb dzz - 22 0.273897 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.340396D+00 - MO Center= 1.8D-16, -3.9D-17, -1.4D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.028115 1 Sb dzz 28 -0.762072 1 Sb dxx - 27 -0.376878 1 Sb dzz 22 0.279354 1 Sb dxx - 31 -0.266043 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-3.846822D-01 - MO Center= -2.0D-14, 5.3D-15, 1.9D-14, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.738066 1 Sb s 4 0.662767 1 Sb s - 5 0.459014 1 Sb s 3 0.225110 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.485932D-01 - MO Center= -6.8D-15, 1.4D-14, -8.5D-15, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.622440 1 Sb pz 21 -0.390736 1 Sb pz - 15 -0.331012 1 Sb pz 17 -0.325807 1 Sb py - 20 0.204525 1 Sb py 14 0.173263 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-1.485932D-01 - MO Center= -8.6D-15, 9.0D-15, 8.2D-15, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.582046 1 Sb py 20 -0.365378 1 Sb py - 18 0.331396 1 Sb pz 14 -0.309530 1 Sb py - 16 0.224651 1 Sb px 21 -0.208034 1 Sb pz - 15 -0.176236 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-1.485932D-01 - MO Center= 6.9D-16, -1.2D-14, 3.5D-15, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.665668 1 Sb px 19 -0.417873 1 Sb px - 13 -0.354001 1 Sb px 17 -0.232683 1 Sb py - 10 0.159990 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 5.086911D-02 - MO Center= 4.4D-14, -5.8D-14, 8.6D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.780273 1 Sb s 5 -1.958939 1 Sb s - 34 -1.152339 1 Sb dxx 37 -1.152339 1 Sb dyy - 39 -1.152339 1 Sb dzz 28 -0.463907 1 Sb dxx - 31 -0.463907 1 Sb dyy 33 -0.463907 1 Sb dzz - 4 -0.441216 1 Sb s 3 -0.359162 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.501495D-01 - MO Center= 3.1D-14, 1.0D-14, -3.4D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.931430 1 Sb pz 21 -0.919870 1 Sb pz - 16 0.894406 1 Sb px 19 0.883306 1 Sb px - 15 0.325431 1 Sb pz 13 -0.312495 1 Sb px - 17 0.238150 1 Sb py 20 0.235194 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.501495D-01 - MO Center= -5.2D-14, -3.5D-15, -5.7D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.927907 1 Sb px 18 0.921448 1 Sb pz - 19 0.916391 1 Sb px 21 0.910013 1 Sb pz - 13 -0.324200 1 Sb px 15 -0.321944 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.501495D-01 - MO Center= 4.6D-16, 4.1D-14, -6.8D-15, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.285832 1 Sb py 20 1.269874 1 Sb py - 14 -0.449255 1 Sb py 16 -0.251527 1 Sb px - 19 -0.248405 1 Sb px 11 0.194716 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 2.374344D-01 - MO Center= 2.9D-15, -5.4D-15, -5.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.296492 1 Sb dxz 35 0.898582 1 Sb dxy - 38 0.877891 1 Sb dyz 30 -0.397408 1 Sb dxz - 29 -0.275438 1 Sb dxy 32 -0.269096 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.374344D-01 - MO Center= -3.7D-15, 9.9D-15, 5.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.341889 1 Sb dyz 35 -1.205842 1 Sb dxy - 32 -0.411323 1 Sb dyz 29 0.369621 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.374344D-01 - MO Center= 2.1D-15, -2.5D-15, -7.5D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.129938 1 Sb dxz 35 -0.943259 1 Sb dxy - 38 -0.756657 1 Sb dyz 37 -0.400195 1 Sb dyy - 30 -0.346355 1 Sb dxz 39 0.304684 1 Sb dzz - 29 0.289133 1 Sb dxy 32 0.231934 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.374344D-01 - MO Center= 3.9D-15, -7.1D-15, -8.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.864274 1 Sb dzz 37 0.796159 1 Sb dyy - 36 0.526689 1 Sb dxz 38 -0.334797 1 Sb dyz - 35 -0.320627 1 Sb dxy 33 0.264922 1 Sb dzz - 31 -0.244043 1 Sb dyy 30 -0.161443 1 Sb dxz - - Vector 36 Occ=0.000000D+00 E= 2.374344D-01 - MO Center= 9.3D-15, -3.1D-15, -3.8D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.036273 1 Sb dxx 37 -0.539831 1 Sb dyy - 39 -0.496442 1 Sb dzz 28 -0.317644 1 Sb dxx - 31 0.165472 1 Sb dyy 33 0.152172 1 Sb dzz - 36 -0.152659 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 7.367190D-01 - MO Center= -3.4D-15, 2.4D-15, -1.7D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.900654 1 Sb s 34 -2.617650 1 Sb dxx - 37 -2.617650 1 Sb dyy 39 -2.617650 1 Sb dzz - 28 -0.975142 1 Sb dxx 31 -0.975142 1 Sb dyy - 33 -0.975142 1 Sb dzz 5 0.621218 1 Sb s - 4 -0.383599 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 8 9 12 - overlap 1.000 1.000 0.877 0.928 0.846 1.000 0.779 0.790 0.763 0.702 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 11 13 14 15 17 16 18 20 19 - overlap 0.677 0.693 0.759 0.753 1.000 0.982 0.981 0.979 0.883 0.651 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 27 26 28 30 31 - overlap 0.761 1.000 1.000 0.996 0.724 0.935 0.700 0.995 0.633 0.761 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 32 34 33 36 35 37 38 39 - overlap 0.746 0.907 0.711 0.854 0.841 0.765 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7594 (Exact = 3.7500) - - - Task times cpu: 21.4s wall: 21.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.21984700 Hartree-Fock Exchange - 1.00000000 B98 (HL Schmider, AD Becke, J.Chem.Phys. 108, 9624 (1998) doi:10.1063/1.476438) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1628.8 - Time prior to 1st pass: 1628.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.4341719531 -6.32D+03 1.83D-02 7.06D-01 1632.0 - 8.12D-03 6.98D-01 - d= 0,ls=0.0,diis 2 -6315.4541093236 -1.99D-02 4.11D-03 2.63D-03 1635.3 - 4.15D-03 2.33D-03 - d= 0,ls=0.0,diis 3 -6315.4554598621 -1.35D-03 1.50D-03 6.04D-04 1638.5 - 9.18D-04 5.84D-04 - d= 0,ls=0.0,diis 4 -6315.4557726187 -3.13D-04 8.36D-05 3.37D-07 1641.8 - 4.00D-04 1.52D-06 - d= 0,ls=0.0,diis 5 -6315.4557742513 -1.63D-06 9.22D-06 7.45D-09 1645.0 - 1.11D-04 7.34D-08 - d= 0,ls=0.0,diis 6 -6315.4557743250 -7.37D-08 9.96D-07 3.30D-10 1648.3 - 1.23D-06 2.33D-10 - - - Total DFT energy = -6315.455774324961 - One electron energy = -8692.732658535087 - Coulomb energy = 2543.645902078806 - Exchange-Corr. energy = -166.369017868679 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000058793 - - Total iterative time = 19.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.965726D+01 - MO Center= -9.7D-17, 1.9D-16, -2.4D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.984580 1 Sb dzz 25 -0.592561 1 Sb dyy - 22 -0.392019 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.302798D+00 - MO Center= -2.1D-16, 6.8D-17, -1.7D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.199696 1 Sb s 3 0.696709 1 Sb s - 2 -0.264796 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.848769D+00 - MO Center= 4.1D-16, 3.9D-16, -4.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.138532 1 Sb px 10 -0.674545 1 Sb px - 15 -0.266603 1 Sb pz 7 -0.197618 1 Sb px - 12 0.157954 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.848769D+00 - MO Center= -1.4D-16, 6.6D-17, 2.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.905273 1 Sb pz 14 0.721419 1 Sb py - 12 -0.536346 1 Sb pz 11 -0.427418 1 Sb py - 13 0.175281 1 Sb px 9 -0.157130 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.848769D+00 - MO Center= -3.8D-16, -1.3D-18, -3.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.920265 1 Sb py 15 -0.692886 1 Sb pz - 11 -0.545228 1 Sb py 12 0.410514 1 Sb pz - 13 -0.209067 1 Sb px 8 -0.159732 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.400391D+00 - MO Center= 4.7D-17, -1.2D-15, 7.6D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.967486 1 Sb dxx 31 -0.848252 1 Sb dyy - 22 -0.356384 1 Sb dxx 25 0.312463 1 Sb dyy - 30 -0.200457 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.400391D+00 - MO Center= -4.6D-17, -2.5D-16, 5.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.809205 1 Sb dyz 26 -0.666440 1 Sb dyz - 30 0.318297 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.400391D+00 - MO Center= 1.5D-17, -3.3D-17, 1.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.797098 1 Sb dxz 24 -0.661980 1 Sb dxz - 32 -0.321418 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.400391D+00 - MO Center= -8.1D-17, -2.7D-16, -9.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.046878 1 Sb dzz 31 -0.631726 1 Sb dyy - 28 -0.415152 1 Sb dxx 27 -0.385629 1 Sb dzz - 25 0.232703 1 Sb dyy 29 0.190587 1 Sb dxy - 22 0.152926 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.400391D+00 - MO Center= 1.5D-16, 1.3D-16, 2.8D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.827377 1 Sb dxy 23 -0.673134 1 Sb dxy - - Vector 24 Occ=1.000000D+00 E=-5.175060D-01 - MO Center= -5.5D-15, 2.8D-15, -3.0D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.683203 1 Sb s 4 0.508010 1 Sb s - 6 0.374496 1 Sb s 3 0.239047 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.333055D-01 - MO Center= -3.6D-15, -1.3D-16, -1.5D-14, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.805366 1 Sb pz 17 -0.426728 1 Sb py - 15 -0.399418 1 Sb pz 14 0.211634 1 Sb py - 21 -0.199377 1 Sb pz 12 0.180277 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-2.333055D-01 - MO Center= 2.1D-15, 6.6D-16, -2.3D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.896490 1 Sb px 13 -0.444610 1 Sb px - 19 -0.221936 1 Sb px 10 0.200675 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-2.333055D-01 - MO Center= -2.6D-15, -9.1D-16, -4.4D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.793172 1 Sb py 18 0.417970 1 Sb pz - 14 -0.393370 1 Sb py 15 -0.207290 1 Sb pz - 20 -0.196358 1 Sb py 11 0.177548 1 Sb py - 16 -0.164368 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.091729D-01 - MO Center= -4.6D-14, 2.3D-14, -1.1D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.923395 1 Sb s 5 -1.906466 1 Sb s - 34 -1.198482 1 Sb dxx 37 -1.198482 1 Sb dyy - 39 -1.198482 1 Sb dzz 28 -0.478587 1 Sb dxx - 31 -0.478587 1 Sb dyy 33 -0.478587 1 Sb dzz - 4 -0.406768 1 Sb s 3 -0.343690 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.391542D-01 - MO Center= 9.2D-16, -4.8D-14, -5.6D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.052080 1 Sb py 17 0.918408 1 Sb py - 19 -0.839937 1 Sb px 16 -0.733219 1 Sb px - 14 -0.307681 1 Sb py 13 0.245640 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.391542D-01 - MO Center= 5.3D-14, 2.7D-14, 2.0D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.024733 1 Sb px 16 0.894536 1 Sb px - 20 0.767362 1 Sb py 17 0.669865 1 Sb py - 21 0.434232 1 Sb pz 18 0.379061 1 Sb pz - 13 -0.299684 1 Sb px 14 -0.224416 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.391542D-01 - MO Center= -1.2D-14, -3.8D-14, 8.7D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.274287 1 Sb pz 18 1.112383 1 Sb pz - 15 -0.372666 1 Sb pz 20 -0.362993 1 Sb py - 17 -0.316873 1 Sb py 19 -0.268157 1 Sb px - 16 -0.234086 1 Sb px 12 0.161222 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.234328D-01 - MO Center= -1.4D-14, 1.5D-16, 1.7D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.783162 1 Sb dxz 30 -0.578787 1 Sb dxz - 38 0.240659 1 Sb dyz 24 0.194678 1 Sb dxz - 35 0.155580 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.234328D-01 - MO Center= 4.9D-15, 5.0D-15, -3.6D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.798443 1 Sb dxy 29 -0.583746 1 Sb dxy - 23 0.196347 1 Sb dxy 36 -0.161753 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.234328D-01 - MO Center= -2.9D-15, 1.7D-14, 3.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.789599 1 Sb dyz 32 -0.580876 1 Sb dyz - 36 -0.236553 1 Sb dxz 26 0.195381 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.234328D-01 - MO Center= 3.3D-14, -6.5D-15, 4.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.962094 1 Sb dzz 34 -0.829210 1 Sb dxx - 33 -0.312281 1 Sb dzz 28 0.269149 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.234328D-01 - MO Center= 2.9D-15, 1.1D-14, -2.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.034228 1 Sb dyy 34 -0.632185 1 Sb dxx - 39 -0.402043 1 Sb dzz 31 -0.335694 1 Sb dyy - 28 0.205197 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.434184D-01 - MO Center= -8.7D-15, 7.3D-15, 4.8D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.862408 1 Sb s 34 -2.620858 1 Sb dxx - 37 -2.620858 1 Sb dyy 39 -2.620858 1 Sb dzz - 28 -1.031355 1 Sb dxx 31 -1.031355 1 Sb dyy - 33 -1.031355 1 Sb dzz 5 0.717078 1 Sb s - 4 -0.479529 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.965453D+01 - MO Center= -9.4D-17, 1.3D-16, 1.2D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.979668 1 Sb dzz 25 -0.613630 1 Sb dyy - 22 -0.366038 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.296301D+00 - MO Center= -2.2D-16, 4.8D-16, 2.2D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.190262 1 Sb s 3 0.695943 1 Sb s - 2 -0.264652 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.841579D+00 - MO Center= -2.4D-17, 6.8D-17, 1.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.001354 1 Sb px 15 0.602188 1 Sb pz - 10 -0.593175 1 Sb px 12 -0.356720 1 Sb pz - 7 -0.173774 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.841579D+00 - MO Center= -1.1D-16, -6.6D-17, -2.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.003451 1 Sb pz 13 -0.604409 1 Sb px - 12 -0.594417 1 Sb pz 10 0.358035 1 Sb px - 9 -0.174138 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.841579D+00 - MO Center= -2.7D-17, -4.4D-16, -2.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.168422 1 Sb py 11 -0.692141 1 Sb py - 8 -0.202767 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.390534D+00 - MO Center= 1.6D-15, -2.0D-15, 4.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.972479 1 Sb dxx 31 -0.712432 1 Sb dyy - 30 -0.587480 1 Sb dxz 22 -0.358088 1 Sb dxx - 25 0.262333 1 Sb dyy 33 -0.260047 1 Sb dzz - 24 0.216323 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.390534D+00 - MO Center= -7.1D-16, -4.6D-16, 6.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.702102 1 Sb dxz 24 -0.626751 1 Sb dxz - 32 0.430277 1 Sb dyz 28 0.317582 1 Sb dxx - 31 -0.184641 1 Sb dyy 26 -0.158437 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.390534D+00 - MO Center= -3.7D-17, 6.9D-16, -5.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.783760 1 Sb dyz 26 -0.656819 1 Sb dyz - 30 -0.370105 1 Sb dxz 28 -0.156356 1 Sb dxx - - Vector 22 Occ=1.000000D+00 E=-1.390534D+00 - MO Center= -1.2D-16, -1.7D-16, -5.4D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.830300 1 Sb dxy 23 -0.673956 1 Sb dxy - - Vector 23 Occ=1.000000D+00 E=-1.390534D+00 - MO Center= -1.7D-16, -1.8D-15, -2.8D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.012830 1 Sb dzz 31 -0.764934 1 Sb dyy - 27 -0.372946 1 Sb dzz 25 0.281665 1 Sb dyy - 28 -0.247896 1 Sb dxx 29 0.180262 1 Sb dxy - - Vector 24 Occ=1.000000D+00 E=-4.233176D-01 - MO Center= -3.9D-15, 2.3D-15, -4.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.589234 1 Sb s 5 0.565966 1 Sb s - 6 0.563376 1 Sb s 3 0.233219 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.193873D-01 - MO Center= -1.8D-15, 6.1D-15, 1.1D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.529951 1 Sb px 18 0.434445 1 Sb pz - 17 0.310434 1 Sb py 13 -0.279119 1 Sb px - 19 -0.280010 1 Sb px 15 -0.228817 1 Sb pz - 21 -0.229548 1 Sb pz 14 -0.163502 1 Sb py - 20 -0.164024 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-1.193873D-01 - MO Center= -8.8D-16, 3.5D-15, 3.2D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.568998 1 Sb py 16 -0.465128 1 Sb px - 14 -0.299685 1 Sb py 20 -0.300642 1 Sb py - 13 0.244978 1 Sb px 19 0.245760 1 Sb px - 18 0.160799 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-1.193873D-01 - MO Center= -3.0D-16, -2.4D-14, 1.4D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.592757 1 Sb pz 17 -0.381878 1 Sb py - 15 -0.312198 1 Sb pz 21 -0.313195 1 Sb pz - 16 -0.262236 1 Sb px 14 0.201131 1 Sb py - 20 0.201773 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.093547D-01 - MO Center= -2.4D-14, 3.1D-14, 1.6D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.835284 1 Sb s 5 -1.951917 1 Sb s - 34 -1.166039 1 Sb dxx 37 -1.166039 1 Sb dyy - 39 -1.166039 1 Sb dzz 28 -0.451374 1 Sb dxx - 31 -0.451374 1 Sb dyy 33 -0.451374 1 Sb dzz - 4 -0.392581 1 Sb s 3 -0.350543 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.839277D-01 - MO Center= -3.8D-16, 1.4D-15, 2.7D-15, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.965175 1 Sb py 17 0.947359 1 Sb py - 21 -0.888010 1 Sb pz 18 -0.871618 1 Sb pz - 14 -0.330718 1 Sb py 15 0.304277 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.839277D-01 - MO Center= -8.6D-15, -5.9D-15, -5.8D-15, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.842142 1 Sb px 16 0.826596 1 Sb px - 21 0.747133 1 Sb pz 18 0.733342 1 Sb pz - 20 0.673041 1 Sb py 17 0.660617 1 Sb py - 13 -0.288560 1 Sb px 15 -0.256005 1 Sb pz - 14 -0.230618 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.839277D-01 - MO Center= 2.6D-14, -2.1D-14, -1.9D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.005446 1 Sb px 16 0.986886 1 Sb px - 21 -0.611250 1 Sb pz 18 -0.599966 1 Sb pz - 20 -0.579524 1 Sb py 17 -0.568826 1 Sb py - 13 -0.344516 1 Sb px 15 0.209445 1 Sb pz - 14 0.198574 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 2.737872D-01 - MO Center= 4.0D-15, 2.7D-16, 7.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.794881 1 Sb dxz 30 -0.564345 1 Sb dxz - 24 0.189215 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 2.737872D-01 - MO Center= -2.7D-15, -1.9D-16, -1.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.796453 1 Sb dxy 29 -0.564839 1 Sb dxy - 23 0.189380 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.737872D-01 - MO Center= 2.4D-15, 1.4D-14, -2.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.796294 1 Sb dyz 32 -0.564789 1 Sb dyz - 26 0.189364 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.737872D-01 - MO Center= 6.0D-15, -1.3D-15, 2.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.018957 1 Sb dzz 34 -0.701868 1 Sb dxx - 33 -0.320380 1 Sb dzz 37 -0.317089 1 Sb dyy - 28 0.220681 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.737872D-01 - MO Center= 4.8D-15, 2.3D-15, 7.5D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.993521 1 Sb dyy 34 -0.771367 1 Sb dxx - 31 -0.312382 1 Sb dyy 28 0.242533 1 Sb dxx - 39 -0.222154 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.797581D-01 - MO Center= -9.2D-16, -7.1D-15, 5.7D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.906603 1 Sb s 34 -2.631501 1 Sb dxx - 37 -2.631501 1 Sb dyy 39 -2.631501 1 Sb dzz - 28 -1.032213 1 Sb dxx 31 -1.032213 1 Sb dyy - 33 -1.032213 1 Sb dzz 5 0.690286 1 Sb s - 4 -0.479918 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 8 8 9 10 - overlap 1.000 1.000 0.819 0.923 0.836 1.000 0.714 0.700 0.733 0.813 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 13 14 15 16 17 18 19 21 - overlap 0.953 0.839 0.991 0.997 1.000 0.718 0.591 0.821 0.965 0.915 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 23 22 24 27 25 26 28 31 30 - overlap 0.897 0.984 0.999 0.999 0.930 0.804 0.860 0.999 0.855 0.953 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 29 32 33 34 35 36 37 38 39 - overlap 0.831 0.978 0.999 0.977 0.984 0.984 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7521 (Exact = 3.7500) - - - Task times cpu: 21.3s wall: 21.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.42000000 Hartree-Fock Exchange - 1.00000000 BB1K (Y Zhao, BJ Lynch, DG Truhlar, J.Phys.Chem. A 108, 2715 (2004) doi:10.1021/jp049908s) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1650.1 - Time prior to 1st pass: 1650.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.9666281195 -6.32D+03 1.55D-02 2.75D-01 1653.4 - 6.70D-03 2.66D-01 - d= 0,ls=0.0,diis 2 -6315.9839284038 -1.73D-02 2.66D-03 1.99D-03 1656.6 - 2.74D-03 1.49D-03 - d= 0,ls=0.0,diis 3 -6315.9847920789 -8.64D-04 8.79D-04 2.05D-04 1659.9 - 5.84D-04 1.98D-04 - d= 0,ls=0.0,diis 4 -6315.9848814930 -8.94D-05 1.00D-04 5.72D-07 1663.1 - 1.84D-04 1.12D-06 - d= 0,ls=0.0,diis 5 -6315.9848831011 -1.61D-06 1.38D-05 9.77D-09 1666.3 - 3.93D-05 4.03D-08 - d= 0,ls=0.0,diis 6 -6315.9848831433 -4.22D-08 7.11D-07 8.21D-11 1669.6 - 1.38D-06 2.69D-11 - - - Total DFT energy = -6315.984883143303 - One electron energy = -8693.039474889123 - Coulomb energy = 2543.972881575219 - Exchange-Corr. energy = -166.918289829398 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000063108 - - Total iterative time = 19.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.994541D+01 - MO Center= 4.5D-16, -9.9D-18, -1.8D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.888451 1 Sb dxx 27 -0.829041 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.502092D+00 - MO Center= -6.1D-18, 5.3D-17, 2.7D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.198229 1 Sb s 3 0.699062 1 Sb s - 2 -0.263005 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.010034D+00 - MO Center= -7.7D-16, -2.4D-16, 1.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.730687 1 Sb pz 14 0.700549 1 Sb py - 13 0.589330 1 Sb px 12 -0.431991 1 Sb pz - 11 -0.414173 1 Sb py 10 -0.348419 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-4.010034D+00 - MO Center= -3.9D-16, 3.1D-16, 6.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.963733 1 Sb px 14 -0.646949 1 Sb py - 10 -0.569771 1 Sb px 11 0.382484 1 Sb py - 7 -0.166729 1 Sb px 15 -0.157027 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.010034D+00 - MO Center= 9.2D-17, 5.2D-16, -3.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.901899 1 Sb pz 14 -0.680198 1 Sb py - 12 -0.533214 1 Sb pz 11 0.402142 1 Sb py - 13 -0.309662 1 Sb px 10 0.183076 1 Sb px - 9 -0.156031 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.484950D+00 - MO Center= -6.2D-18, -1.6D-16, -2.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.837110 1 Sb dyz 26 -0.675235 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.484950D+00 - MO Center= -3.9D-17, 1.2D-17, 1.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.817802 1 Sb dxz 24 -0.668138 1 Sb dxz - 29 0.264129 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.484950D+00 - MO Center= 3.8D-17, -2.3D-16, 3.1D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.817909 1 Sb dxy 23 -0.668178 1 Sb dxy - 30 -0.257544 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.484950D+00 - MO Center= -8.3D-17, -4.4D-16, 4.7D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.961747 1 Sb dyy 28 -0.865605 1 Sb dxx - 25 -0.353493 1 Sb dyy 22 0.318156 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.484950D+00 - MO Center= 3.7D-16, 2.6D-17, 1.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.057864 1 Sb dzz 28 -0.611502 1 Sb dxx - 31 -0.446363 1 Sb dyy 27 -0.388821 1 Sb dzz - 22 0.224759 1 Sb dxx 25 0.164062 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-5.610606D-01 - MO Center= -3.9D-15, 9.3D-18, 5.8D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.678088 1 Sb s 4 0.479338 1 Sb s - 6 0.417782 1 Sb s 3 0.234103 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.588539D-01 - MO Center= -1.2D-14, 1.4D-14, -5.7D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.895386 1 Sb pz 15 -0.444427 1 Sb pz - 21 -0.231491 1 Sb pz 12 0.200127 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-2.588539D-01 - MO Center= 1.9D-15, 2.5D-16, 7.7D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.900506 1 Sb py 14 -0.446968 1 Sb py - 20 -0.232815 1 Sb py 11 0.201271 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-2.588539D-01 - MO Center= 2.6D-16, 4.5D-15, -6.0D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.898514 1 Sb px 13 -0.445979 1 Sb px - 19 -0.232300 1 Sb px 10 0.200826 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.229755D-01 - MO Center= 4.6D-14, 5.2D-14, -1.5D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.999678 1 Sb s 5 -1.909846 1 Sb s - 34 -1.233455 1 Sb dxx 37 -1.233455 1 Sb dyy - 39 -1.233455 1 Sb dzz 28 -0.483511 1 Sb dxx - 31 -0.483511 1 Sb dyy 33 -0.483511 1 Sb dzz - 4 -0.399707 1 Sb s 3 -0.343939 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.578873D-01 - MO Center= -4.7D-15, -6.4D-15, 1.5D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.330050 1 Sb pz 18 1.167654 1 Sb pz - 15 -0.391486 1 Sb pz 20 -0.233302 1 Sb py - 17 -0.204817 1 Sb py 12 0.168992 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.578873D-01 - MO Center= -1.6D-15, -3.6D-14, -1.1D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.316011 1 Sb py 17 1.155329 1 Sb py - 14 -0.387353 1 Sb py 21 0.233217 1 Sb pz - 18 0.204742 1 Sb pz 19 -0.193533 1 Sb px - 16 -0.169903 1 Sb px 11 0.167208 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.578873D-01 - MO Center= -5.0D-14, 3.2D-16, -2.0D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.336417 1 Sb px 16 1.173243 1 Sb px - 13 -0.393360 1 Sb px 20 0.193430 1 Sb py - 10 0.169800 1 Sb px 17 0.169813 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 2.530768D-01 - MO Center= 6.8D-15, -3.0D-14, 2.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.410035 1 Sb dyz 36 -0.904757 1 Sb dxz - 35 0.674819 1 Sb dxy 32 -0.454219 1 Sb dyz - 30 0.291452 1 Sb dxz 29 -0.217382 1 Sb dxy - 26 0.152372 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.530768D-01 - MO Center= 4.8D-15, 3.4D-15, 3.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.536459 1 Sb dxz 38 0.945748 1 Sb dyz - 30 -0.494945 1 Sb dxz 32 -0.304657 1 Sb dyz - 24 0.166034 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.530768D-01 - MO Center= 8.7D-15, 2.0D-16, -3.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.673249 1 Sb dxy 38 -0.616062 1 Sb dyz - 29 -0.539009 1 Sb dxy 36 0.287893 1 Sb dxz - 32 0.198454 1 Sb dyz 23 0.180815 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.530768D-01 - MO Center= -1.1D-16, -3.4D-16, 6.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.994718 1 Sb dyy 39 -0.768367 1 Sb dzz - 31 -0.320432 1 Sb dyy 33 0.247516 1 Sb dzz - 34 -0.226352 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.530768D-01 - MO Center= 5.7D-15, -1.2D-15, -3.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.017917 1 Sb dxx 39 -0.704983 1 Sb dzz - 28 -0.327905 1 Sb dxx 37 -0.312934 1 Sb dyy - 33 0.227099 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.789005D-01 - MO Center= -1.6D-15, -6.1D-16, 3.6D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.812872 1 Sb s 34 -2.616839 1 Sb dxx - 37 -2.616839 1 Sb dyy 39 -2.616839 1 Sb dzz - 28 -1.062493 1 Sb dxx 31 -1.062493 1 Sb dyy - 33 -1.062493 1 Sb dzz 5 0.777779 1 Sb s - 4 -0.540406 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.994263D+01 - MO Center= 2.6D-16, -3.2D-16, -9.5D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.983113 1 Sb dxx 25 -0.610994 1 Sb dyy - 27 -0.372118 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.493138D+00 - MO Center= 2.4D-16, -1.4D-16, 3.0D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.189503 1 Sb s 3 0.698169 1 Sb s - 2 -0.262837 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.999855D+00 - MO Center= -1.3D-16, -1.1D-18, -1.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.990304 1 Sb pz 12 -0.585485 1 Sb pz - 14 0.459206 1 Sb py 13 0.425105 1 Sb px - 11 -0.271491 1 Sb py 10 -0.251330 1 Sb px - 9 -0.171331 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.999855D+00 - MO Center= -2.3D-16, -2.9D-16, 5.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.706045 1 Sb py 13 0.694594 1 Sb px - 15 -0.625561 1 Sb pz 11 -0.417426 1 Sb py - 10 -0.410656 1 Sb px 12 0.369843 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.999855D+00 - MO Center= -5.5D-17, -5.5D-16, 1.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.842088 1 Sb px 14 -0.814197 1 Sb py - 10 -0.497857 1 Sb px 11 0.481368 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.474115D+00 - MO Center= 4.5D-17, 3.5D-16, 1.2D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.828026 1 Sb dyz 26 -0.671665 1 Sb dyz - 30 0.249879 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.474115D+00 - MO Center= -3.6D-16, 5.4D-17, -2.3D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.743591 1 Sb dxz 24 -0.640641 1 Sb dxz - 31 0.269020 1 Sb dyy 29 0.252731 1 Sb dxy - 32 -0.232162 1 Sb dyz 28 -0.221005 1 Sb dxx - - Vector 21 Occ=1.000000D+00 E=-1.474115D+00 - MO Center= -2.4D-16, 3.6D-16, 2.3D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.631575 1 Sb dxy 23 -0.599484 1 Sb dxy - 31 -0.464150 1 Sb dyy 28 0.387079 1 Sb dxx - 25 0.170541 1 Sb dyy - - Vector 22 Occ=1.000000D+00 E=-1.474115D+00 - MO Center= 3.3D-16, -4.4D-17, 1.2D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.832877 1 Sb dyy 29 0.823941 1 Sb dxy - 28 -0.705361 1 Sb dxx 30 -0.549710 1 Sb dxz - 25 -0.306021 1 Sb dyy 23 -0.302738 1 Sb dxy - 22 0.259168 1 Sb dxx 24 0.201978 1 Sb dxz - - Vector 23 Occ=1.000000D+00 E=-1.474115D+00 - MO Center= -7.9D-17, 4.0D-19, -1.3D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.053787 1 Sb dzz 28 -0.662262 1 Sb dxx - 31 -0.391525 1 Sb dyy 27 -0.387189 1 Sb dzz - 22 0.243333 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.461232D-01 - MO Center= 5.1D-15, -6.6D-16, 1.8D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.640845 1 Sb s 4 0.542477 1 Sb s - 6 0.479129 1 Sb s 3 0.237508 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-8.228171D-02 - MO Center= -7.1D-16, -1.0D-14, -1.7D-14, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.636357 1 Sb pz 21 -0.351592 1 Sb pz - 15 -0.337076 1 Sb pz 16 0.332761 1 Sb px - 19 -0.183853 1 Sb px 17 0.181610 1 Sb py - 13 -0.176262 1 Sb px 12 0.152571 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-8.228171D-02 - MO Center= -8.5D-15, -5.0D-15, 1.5D-14, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.629086 1 Sb px 18 -0.367273 1 Sb pz - 19 -0.347575 1 Sb px 13 -0.333225 1 Sb px - 21 0.202921 1 Sb pz 15 0.194543 1 Sb pz - 10 0.150828 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-8.228171D-02 - MO Center= -2.5D-14, 3.4D-14, -5.2D-15, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.705448 1 Sb py 20 -0.389765 1 Sb py - 14 -0.373673 1 Sb py 16 -0.205385 1 Sb px - 11 0.169137 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.492482D-01 - MO Center= 3.6D-14, -2.1D-14, 1.2D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.082766 1 Sb s 5 -1.892948 1 Sb s - 34 -1.273328 1 Sb dxx 37 -1.273328 1 Sb dyy - 39 -1.273328 1 Sb dzz 28 -0.509878 1 Sb dxx - 31 -0.509878 1 Sb dyy 33 -0.509878 1 Sb dzz - 4 -0.431198 1 Sb s 3 -0.346810 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.951309D-01 - MO Center= 1.5D-14, 5.3D-14, 4.8D-15, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.214051 1 Sb py 17 1.201161 1 Sb py - 19 0.443529 1 Sb px 16 0.438820 1 Sb px - 14 -0.420493 1 Sb py 21 -0.200686 1 Sb pz - 18 -0.198555 1 Sb pz 11 0.182534 1 Sb py - 13 -0.153619 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.951309D-01 - MO Center= -2.2D-14, 6.0D-15, 9.7D-15, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.203134 1 Sb px 16 1.190360 1 Sb px - 20 -0.472610 1 Sb py 17 -0.467592 1 Sb py - 13 -0.416711 1 Sb px 21 -0.200053 1 Sb pz - 18 -0.197929 1 Sb pz 10 0.180893 1 Sb px - 14 0.163691 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.951309D-01 - MO Center= -2.3D-14, -1.3D-14, -1.3D-13, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.276956 1 Sb pz 18 1.263398 1 Sb pz - 15 -0.442280 1 Sb pz 19 0.258193 1 Sb px - 16 0.255451 1 Sb px 12 0.191992 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.225341D-01 - MO Center= -2.5D-15, 1.1D-16, -1.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.803031 1 Sb dxz 30 -0.563527 1 Sb dxz - 24 0.188443 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 3.225341D-01 - MO Center= 3.2D-15, 1.4D-15, -5.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.501203 1 Sb dyz 35 -0.999008 1 Sb dxy - 32 -0.469193 1 Sb dyz 29 0.312235 1 Sb dxy - 26 0.156897 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 3.225341D-01 - MO Center= 2.1D-14, 3.3D-15, 1.4D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.504523 1 Sb dxy 38 0.999333 1 Sb dyz - 29 -0.470230 1 Sb dxy 32 -0.312336 1 Sb dyz - 23 0.157244 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.225341D-01 - MO Center= -1.4D-15, -3.8D-16, -5.8D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.041979 1 Sb dxx 39 -0.559246 1 Sb dzz - 37 -0.482733 1 Sb dyy 28 -0.325665 1 Sb dxx - 33 0.174789 1 Sb dzz 31 0.150875 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 3.225341D-01 - MO Center= 2.4D-15, -4.8D-14, 5.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.924461 1 Sb dyy 39 -0.880285 1 Sb dzz - 31 -0.288935 1 Sb dyy 33 0.275128 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 8.146380D-01 - MO Center= -3.1D-16, 4.4D-17, -8.7D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.738893 1 Sb s 34 -2.599274 1 Sb dxx - 37 -2.599274 1 Sb dyy 39 -2.599274 1 Sb dzz - 28 -1.053873 1 Sb dxx 31 -1.053873 1 Sb dyy - 33 -1.053873 1 Sb dzz 5 0.795634 1 Sb s - 4 -0.536208 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 8 7 9 12 - overlap 1.000 1.000 0.722 0.907 0.740 1.000 0.921 0.880 0.958 0.922 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 11 13 14 15 16 18 17 19 20 - overlap 0.902 0.967 0.823 0.823 1.000 0.944 0.973 0.918 0.983 0.938 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 27 26 28 31 29 - overlap 0.848 0.801 0.998 1.000 0.914 0.945 0.884 1.000 0.940 0.822 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 34 32 33 36 35 37 38 39 - overlap 0.849 0.750 0.878 0.805 0.984 0.984 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7506 (Exact = 3.7500) - - - Task times cpu: 21.3s wall: 21.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.50000000 Hartree-Fock Exchange - 1.00000000 BECKEHANDH (AD Becke, J.Chem.Phys. 98, 1372 (1993) doi:10.1063/1.464304) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1671.4 - Time prior to 1st pass: 1671.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6311.1444901251 -6.31D+03 1.29D-02 7.74D-01 1674.3 - 5.24D-03 7.66D-01 - d= 0,ls=0.0,diis 2 -6311.1598415695 -1.54D-02 1.86D-03 1.27D-03 1677.2 - 2.28D-03 7.21D-04 - d= 0,ls=0.0,diis 3 -6311.1603722641 -5.31D-04 6.48D-04 9.38D-05 1680.1 - 4.29D-04 9.66D-05 - d= 0,ls=0.0,diis 4 -6311.1604177300 -4.55D-05 1.13D-04 1.08D-06 1683.0 - 1.99D-04 1.33D-06 - d= 0,ls=0.0,diis 5 -6311.1604197167 -1.99D-06 1.76D-05 1.31D-08 1685.9 - 4.01D-05 4.90D-08 - d= 0,ls=0.0,diis 6 -6311.1604197707 -5.41D-08 1.08D-06 1.65D-10 1688.8 - 1.48D-06 7.88D-11 - - - Total DFT energy = -6311.160419770747 - One electron energy = -8692.092420861574 - Coulomb energy = 2542.987187233311 - Exchange-Corr. energy = -162.055186142483 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000071905 - - Total iterative time = 17.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.005080D+01 - MO Center= -3.1D-18, -3.0D-16, 9.8D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.898795 1 Sb dyy 27 -0.767665 1 Sb dzz - 26 -0.327211 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-5.573444D+00 - MO Center= 2.0D-16, 6.9D-17, -1.1D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.189636 1 Sb s 3 0.701351 1 Sb s - 2 -0.262662 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.064257D+00 - MO Center= -1.7D-16, 1.2D-18, 2.6D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.155818 1 Sb pz 12 -0.684132 1 Sb pz - 9 -0.200380 1 Sb pz 14 0.175665 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.064257D+00 - MO Center= -1.7D-16, 2.3D-16, 1.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.063999 1 Sb py 11 -0.629784 1 Sb py - 13 -0.451954 1 Sb px 10 0.267513 1 Sb px - 8 -0.184462 1 Sb py 15 -0.181851 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.064257D+00 - MO Center= 5.0D-16, 1.5D-16, -1.5D-18, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.078198 1 Sb px 10 -0.638188 1 Sb px - 14 0.454395 1 Sb py 11 -0.268957 1 Sb py - 7 -0.186924 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.505444D+00 - MO Center= -1.8D-16, -1.9D-17, -7.8D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.982113 1 Sb dyy 28 -0.707816 1 Sb dxx - 32 -0.545235 1 Sb dyz 25 -0.361316 1 Sb dyy - 33 -0.274297 1 Sb dzz 22 0.260403 1 Sb dxx - 26 0.200590 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.505444D+00 - MO Center= -1.3D-16, -4.8D-16, 1.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.747623 1 Sb dyz 26 -0.642944 1 Sb dyz - 31 0.311379 1 Sb dyy 28 -0.194608 1 Sb dxx - 29 -0.162771 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.505444D+00 - MO Center= -9.7D-17, -4.0D-17, -5.9D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.821287 1 Sb dxy 23 -0.670045 1 Sb dxy - 30 -0.193004 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.505444D+00 - MO Center= -8.0D-17, -1.5D-17, -1.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.815083 1 Sb dxz 24 -0.667763 1 Sb dxz - 29 0.184775 1 Sb dxy - - Vector 23 Occ=1.000000D+00 E=-1.505444D+00 - MO Center= 7.1D-17, -1.1D-16, 6.8D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.010434 1 Sb dzz 28 -0.762948 1 Sb dxx - 27 -0.371735 1 Sb dzz 22 0.280686 1 Sb dxx - 31 -0.247487 1 Sb dyy 30 0.212584 1 Sb dxz - - Vector 24 Occ=1.000000D+00 E=-5.824480D-01 - MO Center= 2.9D-15, 3.4D-15, 2.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.663586 1 Sb s 4 0.473093 1 Sb s - 6 0.447783 1 Sb s 3 0.232574 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.705082D-01 - MO Center= -4.6D-15, 4.3D-17, 4.4D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.652342 1 Sb py 18 0.590969 1 Sb pz - 14 -0.326739 1 Sb py 15 -0.295999 1 Sb pz - 20 -0.182862 1 Sb py 21 -0.165659 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-2.705082D-01 - MO Center= -3.2D-15, 7.1D-16, 3.4D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.644192 1 Sb pz 17 -0.514184 1 Sb py - 16 -0.336880 1 Sb px 15 -0.322656 1 Sb pz - 14 0.257539 1 Sb py 21 -0.180578 1 Sb pz - 13 0.168733 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-2.705082D-01 - MO Center= -8.4D-17, 1.1D-15, -2.7D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.813208 1 Sb px 13 -0.407311 1 Sb px - 17 -0.320813 1 Sb py 19 -0.227956 1 Sb px - 10 0.183810 1 Sb px 18 0.169199 1 Sb pz - 14 0.160685 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.274448D-01 - MO Center= 1.1D-13, 1.1D-14, 7.2D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.047433 1 Sb s 5 -1.909426 1 Sb s - 34 -1.256588 1 Sb dxx 37 -1.256588 1 Sb dyy - 39 -1.256588 1 Sb dzz 28 -0.491406 1 Sb dxx - 31 -0.491406 1 Sb dyy 33 -0.491406 1 Sb dzz - 4 -0.406442 1 Sb s 3 -0.346298 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.655045D-01 - MO Center= -8.1D-14, 1.4D-13, -7.1D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.319789 1 Sb pz 18 1.171367 1 Sb pz - 15 -0.395499 1 Sb pz 20 -0.250988 1 Sb py - 17 -0.222762 1 Sb py 12 0.171072 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.655045D-01 - MO Center= -9.8D-14, -3.7D-14, 4.2D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.242515 1 Sb px 16 1.102783 1 Sb px - 20 0.521784 1 Sb py 17 0.463104 1 Sb py - 13 -0.372342 1 Sb px 10 0.161055 1 Sb px - 14 -0.156362 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.655045D-01 - MO Center= 4.4D-14, -1.0D-13, -2.2D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.216901 1 Sb py 17 1.080050 1 Sb py - 19 -0.510876 1 Sb px 16 -0.453423 1 Sb px - 14 -0.364666 1 Sb py 21 0.272505 1 Sb pz - 18 0.241859 1 Sb pz 11 0.157735 1 Sb py - 13 0.153093 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.699205D-01 - MO Center= -8.6D-16, -7.6D-16, 4.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.669211 1 Sb dxy 36 -0.688239 1 Sb dxz - 29 -0.542162 1 Sb dxy 30 0.223541 1 Sb dxz - 23 0.182138 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.699205D-01 - MO Center= 7.2D-15, 9.1D-15, -7.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.280529 1 Sb dyz 36 1.188900 1 Sb dxz - 35 0.456731 1 Sb dxy 32 -0.415918 1 Sb dyz - 30 -0.386157 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.699205D-01 - MO Center= 2.5D-14, -2.8D-14, 6.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 -1.272864 1 Sb dyz 36 1.172469 1 Sb dxz - 35 0.516694 1 Sb dxy 32 0.413428 1 Sb dyz - 30 -0.380820 1 Sb dxz 29 -0.167823 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.699205D-01 - MO Center= 4.1D-16, -2.0D-15, -3.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.006433 1 Sb dxx 37 -0.739393 1 Sb dyy - 28 -0.326891 1 Sb dxx 39 -0.267040 1 Sb dzz - 31 0.240156 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 2.699205D-01 - MO Center= 1.0D-16, 4.5D-16, 6.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.007953 1 Sb dzz 37 -0.735240 1 Sb dyy - 33 -0.327385 1 Sb dzz 34 -0.272712 1 Sb dxx - 31 0.238807 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 8.029823D-01 - MO Center= -2.2D-16, 4.2D-16, -6.2D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.781174 1 Sb s 34 -2.613216 1 Sb dxx - 37 -2.613216 1 Sb dyy 39 -2.613216 1 Sb dzz - 28 -1.079190 1 Sb dxx 31 -1.079190 1 Sb dyy - 33 -1.079190 1 Sb dzz 5 0.813972 1 Sb s - 4 -0.571761 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.004789D+01 - MO Center= 1.0D-16, -4.0D-18, -4.4D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.923972 1 Sb dzz 22 -0.772304 1 Sb dxx - 25 -0.151668 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.563169D+00 - MO Center= 4.5D-16, 2.2D-18, 3.4D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.180858 1 Sb s 3 0.700644 1 Sb s - 2 -0.262548 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.052046D+00 - MO Center= 4.5D-16, 5.4D-16, -2.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.011497 1 Sb py 11 -0.598672 1 Sb py - 15 -0.553732 1 Sb pz 12 0.327736 1 Sb pz - 13 -0.202377 1 Sb px 8 -0.175352 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.052046D+00 - MO Center= 3.2D-16, -2.8D-16, 7.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.030541 1 Sb pz 12 -0.609943 1 Sb pz - 14 0.552568 1 Sb py 11 -0.327047 1 Sb py - 9 -0.178654 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.052046D+00 - MO Center= -1.7D-15, 4.4D-16, 2.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.151690 1 Sb px 10 -0.681647 1 Sb px - 14 0.205535 1 Sb py 7 -0.199656 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.492194D+00 - MO Center= 2.2D-16, 3.6D-16, -5.2D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.649899 1 Sb dyz 30 0.803087 1 Sb dxz - 26 -0.606742 1 Sb dyz 24 -0.295331 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.492194D+00 - MO Center= 3.3D-16, -9.9D-16, 6.2D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.910781 1 Sb dyy 28 -0.712705 1 Sb dxx - 30 0.659609 1 Sb dxz 32 -0.439656 1 Sb dyz - 25 -0.334935 1 Sb dyy 22 0.262094 1 Sb dxx - 24 -0.242568 1 Sb dxz 33 -0.198075 1 Sb dzz - 26 0.161681 1 Sb dyz 29 0.150471 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.492194D+00 - MO Center= -4.1D-16, 9.1D-16, 1.1D-15, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.493703 1 Sb dxz 32 -0.677555 1 Sb dyz - 24 -0.549302 1 Sb dxz 31 -0.478131 1 Sb dyy - 26 0.249168 1 Sb dyz 28 0.241080 1 Sb dxx - 33 0.237051 1 Sb dzz 25 0.175830 1 Sb dyy - 29 0.168400 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.492194D+00 - MO Center= -2.5D-16, -1.7D-16, -2.9D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.817179 1 Sb dxy 23 -0.668259 1 Sb dxy - 32 0.172802 1 Sb dyz - - Vector 23 Occ=1.000000D+00 E=-1.492194D+00 - MO Center= 1.8D-16, 8.4D-17, -4.4D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.010894 1 Sb dzz 28 -0.737999 1 Sb dxx - 27 -0.371751 1 Sb dzz 30 -0.278831 1 Sb dxz - 31 -0.272895 1 Sb dyy 22 0.271396 1 Sb dxx - 29 0.211218 1 Sb dxy - - Vector 24 Occ=1.000000D+00 E=-4.407806D-01 - MO Center= 6.3D-15, -2.2D-15, 2.9D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.642344 1 Sb s 4 0.529741 1 Sb s - 6 0.521040 1 Sb s 3 0.236958 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-5.769540D-02 - MO Center= 9.1D-15, 1.3D-15, -1.0D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.676193 1 Sb pz 21 -0.456456 1 Sb pz - 15 -0.368573 1 Sb pz 12 0.167375 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-5.769540D-02 - MO Center= 3.7D-15, 3.1D-15, 4.0D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.666783 1 Sb py 20 -0.450104 1 Sb py - 14 -0.363443 1 Sb py 11 0.165046 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-5.769540D-02 - MO Center= -6.0D-16, 3.2D-16, 2.2D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.675885 1 Sb px 19 -0.456248 1 Sb px - 13 -0.368405 1 Sb px 10 0.167299 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.585342D-01 - MO Center= -4.9D-13, 3.9D-13, 2.3D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.187135 1 Sb s 5 -1.878374 1 Sb s - 34 -1.321724 1 Sb dxx 37 -1.321724 1 Sb dyy - 39 -1.321724 1 Sb dzz 28 -0.531338 1 Sb dxx - 31 -0.531338 1 Sb dyy 33 -0.531338 1 Sb dzz - 4 -0.446977 1 Sb s 3 -0.348179 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.064838D-01 - MO Center= 5.4D-13, -2.2D-13, -2.3D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.144150 1 Sb px 19 1.114827 1 Sb px - 18 -0.480795 1 Sb pz 21 -0.468472 1 Sb pz - 17 -0.460670 1 Sb py 20 -0.448863 1 Sb py - 13 -0.406108 1 Sb px 10 0.176759 1 Sb px - 15 0.170655 1 Sb pz 14 0.163511 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.064838D-01 - MO Center= -4.4D-15, 1.1D-15, -1.1D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.231526 1 Sb pz 21 1.199964 1 Sb pz - 16 0.472622 1 Sb px 19 0.460509 1 Sb px - 15 -0.437121 1 Sb pz 12 0.190258 1 Sb pz - 13 -0.167754 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.064838D-01 - MO Center= -6.5D-14, -1.7D-13, 9.0D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.236047 1 Sb py 20 1.204369 1 Sb py - 16 0.469051 1 Sb px 19 0.457030 1 Sb px - 14 -0.438726 1 Sb py 11 0.190956 1 Sb py - 13 -0.166486 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.563369D-01 - MO Center= -6.5D-15, 2.2D-15, -7.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.750701 1 Sb dxz 30 -0.547557 1 Sb dxz - 38 -0.369590 1 Sb dyz 35 -0.247892 1 Sb dxy - 24 0.183232 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 3.563369D-01 - MO Center= -3.9D-15, -1.6D-15, -3.2D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.786948 1 Sb dxy 29 -0.558894 1 Sb dxy - 36 0.261303 1 Sb dxz 23 0.187026 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 3.563369D-01 - MO Center= -6.9D-16, -4.2D-15, -2.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.767729 1 Sb dyz 32 -0.552883 1 Sb dyz - 36 0.360234 1 Sb dxz 26 0.185015 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.563369D-01 - MO Center= -1.1D-15, 3.3D-17, -2.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.015549 1 Sb dyy 34 -0.713312 1 Sb dxx - 31 -0.317628 1 Sb dyy 39 -0.302237 1 Sb dzz - 28 0.223099 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 3.563369D-01 - MO Center= -1.4D-15, 4.6D-17, -1.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.998158 1 Sb dzz 34 -0.760824 1 Sb dxx - 33 -0.312189 1 Sb dzz 28 0.237959 1 Sb dxx - 37 -0.237334 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 8.422606D-01 - MO Center= 7.3D-15, -5.0D-15, -2.7D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.656830 1 Sb s 34 -2.584064 1 Sb dxx - 37 -2.584064 1 Sb dyy 39 -2.584064 1 Sb dzz - 28 -1.068291 1 Sb dxx 31 -1.068291 1 Sb dyy - 33 -1.068291 1 Sb dzz 5 0.847979 1 Sb s - 4 -0.571447 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 9 8 11 - overlap 1.000 1.000 0.813 0.768 0.956 1.000 0.849 0.905 0.912 0.634 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 11 14 12 15 17 16 18 20 19 - overlap 0.625 0.640 0.790 0.656 1.000 0.942 0.926 0.975 0.922 0.860 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 21 23 24 26 25 27 28 30 31 - overlap 0.991 0.778 0.959 1.000 0.789 0.777 0.822 1.000 0.942 0.679 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 29 33 34 32 35 36 37 38 39 - overlap 0.706 0.860 0.812 0.734 0.851 0.851 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7510 (Exact = 3.7500) - - - Task times cpu: 19.2s wall: 19.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.50000000 Hartree-Fock Exchange - 1.00000000 BHLYP (BHANDHLYP, Gaussian inc.) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1690.7 - Time prior to 1st pass: 1690.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.2368108207 -6.32D+03 1.38D-02 2.16D-01 1693.8 - 4.97D-03 2.06D-01 - d= 0,ls=0.0,diis 2 -6315.2523931515 -1.56D-02 2.01D-03 1.44D-03 1697.0 - 2.51D-03 1.01D-03 - d= 0,ls=0.0,diis 3 -6315.2530329817 -6.40D-04 7.05D-04 1.15D-04 1700.1 - 4.44D-04 1.11D-04 - d= 0,ls=0.0,diis 4 -6315.2530862500 -5.33D-05 1.12D-04 9.22D-07 1703.3 - 1.92D-04 1.23D-06 - d= 0,ls=0.0,diis 5 -6315.2530880424 -1.79D-06 1.31D-05 8.83D-09 1706.4 - 3.19D-05 3.27D-08 - d= 0,ls=0.0,diis 6 -6315.2530880744 -3.20D-08 7.03D-07 8.63D-11 1709.6 - 9.11D-07 2.67D-11 - - - Total DFT energy = -6315.253088074369 - One electron energy = -8692.554986464120 - Coulomb energy = 2543.474943941044 - Exchange-Corr. energy = -166.173045551293 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000066959 - - Total iterative time = 18.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.006693D+01 - MO Center= -2.0D-16, -2.5D-16, -9.4D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.976591 1 Sb dzz 25 -0.640410 1 Sb dyy - 22 -0.336181 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.592604D+00 - MO Center= 4.5D-16, -2.1D-16, -6.1D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.194420 1 Sb s 3 0.698644 1 Sb s - 2 -0.262840 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.079798D+00 - MO Center= -5.8D-17, -2.9D-16, -2.2D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.162657 1 Sb pz 12 -0.687577 1 Sb pz - 9 -0.201247 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.079798D+00 - MO Center= -1.1D-16, 3.7D-17, -5.1D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.124443 1 Sb px 10 -0.664978 1 Sb px - 14 -0.313894 1 Sb py 7 -0.194632 1 Sb px - 11 0.185632 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.079798D+00 - MO Center= 3.9D-16, -3.6D-16, -4.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.125142 1 Sb py 11 -0.665392 1 Sb py - 13 0.305848 1 Sb px 8 -0.194753 1 Sb py - 10 -0.180874 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.515960D+00 - MO Center= 1.7D-16, -8.5D-18, 1.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.688555 1 Sb dxz 24 -0.620773 1 Sb dxz - 31 0.415463 1 Sb dyy 33 -0.234413 1 Sb dzz - 28 -0.181051 1 Sb dxx 25 -0.152739 1 Sb dyy - - Vector 20 Occ=1.000000D+00 E=-1.515960D+00 - MO Center= -7.5D-17, 3.7D-16, -4.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.970745 1 Sb dyy 30 -0.723182 1 Sb dxz - 33 -0.574735 1 Sb dzz 28 -0.396010 1 Sb dxx - 25 -0.356881 1 Sb dyy 24 0.265868 1 Sb dxz - 27 0.211293 1 Sb dzz - - Vector 21 Occ=1.000000D+00 E=-1.515960D+00 - MO Center= -4.1D-16, -2.2D-16, 6.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.499127 1 Sb dyz 29 -1.062673 1 Sb dxy - 26 -0.551133 1 Sb dyz 23 0.390677 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.515960D+00 - MO Center= 2.7D-16, -5.2D-17, 2.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.494613 1 Sb dxy 32 1.064988 1 Sb dyz - 23 -0.549473 1 Sb dxy 26 -0.391528 1 Sb dyz - - Vector 23 Occ=1.000000D+00 E=-1.515960D+00 - MO Center= 1.1D-16, 1.3D-17, 1.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.966315 1 Sb dxx 33 -0.861226 1 Sb dzz - 22 -0.355252 1 Sb dxx 27 0.316618 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-5.829383D-01 - MO Center= 3.8D-15, -6.3D-15, -4.2D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.671772 1 Sb s 4 0.476538 1 Sb s - 6 0.437324 1 Sb s 3 0.232828 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.690397D-01 - MO Center= -3.2D-15, -1.6D-14, 3.2D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.795097 1 Sb px 13 -0.396423 1 Sb px - 17 -0.373003 1 Sb py 19 -0.213216 1 Sb px - 18 -0.188118 1 Sb pz 14 0.185974 1 Sb py - 10 0.178639 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-2.690397D-01 - MO Center= 1.5D-14, 8.1D-16, -7.1D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.683267 1 Sb pz 17 -0.573028 1 Sb py - 15 -0.340666 1 Sb pz 14 0.285703 1 Sb py - 21 -0.183227 1 Sb pz 12 0.153513 1 Sb pz - 20 0.153665 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-2.690397D-01 - MO Center= 2.6D-14, 5.8D-16, -7.3D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.582414 1 Sb py 18 0.551776 1 Sb pz - 16 0.403776 1 Sb px 14 -0.290383 1 Sb py - 15 -0.275107 1 Sb pz 13 -0.201317 1 Sb px - 20 -0.156182 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.309435D-01 - MO Center= 6.1D-13, 3.9D-14, -2.2D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.047828 1 Sb s 5 -1.904215 1 Sb s - 34 -1.256149 1 Sb dxx 37 -1.256149 1 Sb dyy - 39 -1.256149 1 Sb dzz 28 -0.494251 1 Sb dxx - 31 -0.494251 1 Sb dyy 33 -0.494251 1 Sb dzz - 4 -0.409629 1 Sb s 3 -0.344920 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.670226D-01 - MO Center= 3.8D-15, 9.5D-14, 5.8D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.155821 1 Sb py 17 1.019659 1 Sb py - 21 0.691750 1 Sb pz 18 0.610259 1 Sb pz - 14 -0.343002 1 Sb py 15 -0.205284 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.670226D-01 - MO Center= 6.5D-15, -9.9D-14, 1.7D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.158378 1 Sb pz 18 1.021915 1 Sb pz - 20 -0.690647 1 Sb py 17 -0.609285 1 Sb py - 15 -0.343761 1 Sb pz 14 0.204957 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.670226D-01 - MO Center= -5.9D-13, 2.5D-14, -1.5D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.346433 1 Sb px 16 1.187817 1 Sb px - 13 -0.399569 1 Sb px 10 0.172581 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.726834D-01 - MO Center= -1.4D-15, -4.8D-15, -7.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.311625 1 Sb dxz 38 0.983316 1 Sb dyz - 35 0.758138 1 Sb dxy 30 -0.423971 1 Sb dxz - 32 -0.317848 1 Sb dyz 29 -0.245062 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.726834D-01 - MO Center= -5.4D-15, 2.0D-15, -1.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 -1.253147 1 Sb dyz 36 1.212105 1 Sb dxz - 35 -0.471663 1 Sb dxy 32 0.405069 1 Sb dyz - 30 -0.391802 1 Sb dxz 29 0.152461 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.726834D-01 - MO Center= -4.8D-14, -5.0D-14, 3.8D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.569959 1 Sb dxy 38 -0.851324 1 Sb dyz - 29 -0.507476 1 Sb dxy 32 0.275183 1 Sb dyz - 36 -0.269231 1 Sb dxz 23 0.170301 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.726834D-01 - MO Center= -1.1D-14, 1.2D-14, 6.8D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.979452 1 Sb dxx 37 -0.799578 1 Sb dyy - 28 -0.316599 1 Sb dxx 31 0.258457 1 Sb dyy - 39 -0.179874 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 2.726834D-01 - MO Center= -2.1D-15, 4.7D-15, -4.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.027128 1 Sb dzz 37 -0.669338 1 Sb dyy - 34 -0.357791 1 Sb dxx 33 -0.332011 1 Sb dzz - 31 0.216358 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 8.047530D-01 - MO Center= -4.7D-15, -1.7D-15, 1.3D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.779601 1 Sb s 34 -2.611775 1 Sb dxx - 37 -2.611775 1 Sb dyy 39 -2.611775 1 Sb dzz - 28 -1.073237 1 Sb dxx 31 -1.073237 1 Sb dyy - 33 -1.073237 1 Sb dzz 5 0.806188 1 Sb s - 4 -0.562738 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.006397D+01 - MO Center= -4.5D-16, -2.9D-17, -1.8D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.858132 1 Sb dxx 27 -0.843999 1 Sb dzz - 23 0.157111 1 Sb dxy 24 -0.155115 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-5.582148D+00 - MO Center= 3.7D-16, -2.4D-16, -1.8D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.184749 1 Sb s 3 0.697719 1 Sb s - 2 -0.262663 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.067891D+00 - MO Center= 1.0D-16, -3.3D-16, -6.2D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.712848 1 Sb pz 14 0.698748 1 Sb py - 13 0.612118 1 Sb px 12 0.421572 1 Sb pz - 11 -0.413233 1 Sb py 10 -0.362001 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-4.067891D+00 - MO Center= -4.3D-18, -3.0D-16, 2.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.898850 1 Sb pz 13 0.676875 1 Sb px - 12 -0.531572 1 Sb pz 10 -0.400298 1 Sb px - 14 0.324032 1 Sb py 11 -0.191629 1 Sb py - 9 -0.155590 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.067891D+00 - MO Center= -2.7D-16, 1.9D-16, -1.3D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.881954 1 Sb py 13 -0.733649 1 Sb px - 11 -0.521580 1 Sb py 10 0.433873 1 Sb px - 15 0.234530 1 Sb pz 8 -0.152666 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.504838D+00 - MO Center= -3.9D-16, -1.4D-16, 9.3D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.463958 1 Sb dxz 32 0.808265 1 Sb dyz - 24 -0.538013 1 Sb dxz 29 -0.457945 1 Sb dxy - 31 0.361188 1 Sb dyy 26 -0.297042 1 Sb dyz - 33 -0.219058 1 Sb dzz 23 0.168297 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.504838D+00 - MO Center= -6.4D-17, -1.5D-17, -1.1D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.965350 1 Sb dyy 30 -0.719289 1 Sb dxz - 33 -0.556223 1 Sb dzz 28 -0.409127 1 Sb dxx - 25 -0.354772 1 Sb dyy 24 0.264343 1 Sb dxz - 29 -0.225800 1 Sb dxy 27 0.204415 1 Sb dzz - 22 0.150357 1 Sb dxx - - Vector 21 Occ=1.000000D+00 E=-1.504838D+00 - MO Center= -1.1D-16, 5.4D-17, 2.3D-18, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.330382 1 Sb dyz 29 -0.875998 1 Sb dxy - 30 -0.848056 1 Sb dxz 26 -0.488923 1 Sb dyz - 23 0.321935 1 Sb dxy 24 0.311666 1 Sb dxz - 31 -0.219913 1 Sb dyy - - Vector 22 Occ=1.000000D+00 E=-1.504838D+00 - MO Center= 1.3D-17, -6.2D-17, 1.1D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.540418 1 Sb dxy 32 0.979246 1 Sb dyz - 23 -0.566113 1 Sb dxy 26 -0.359879 1 Sb dyz - 30 -0.153048 1 Sb dxz - - Vector 23 Occ=1.000000D+00 E=-1.504838D+00 - MO Center= 2.4D-16, 4.1D-17, 3.5D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.962351 1 Sb dxx 33 -0.874474 1 Sb dzz - 22 -0.353670 1 Sb dxx 27 0.321375 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-4.590353D-01 - MO Center= 6.4D-15, -6.7D-15, -2.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.637212 1 Sb s 4 0.524251 1 Sb s - 6 0.515995 1 Sb s 3 0.234118 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-7.738726D-02 - MO Center= 2.5D-15, -6.9D-15, 2.4D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.574044 1 Sb pz 21 -0.380486 1 Sb pz - 15 -0.311940 1 Sb pz 17 -0.306371 1 Sb py - 16 0.233771 1 Sb px 20 0.203067 1 Sb py - 14 0.166484 1 Sb py 19 -0.154947 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-7.738726D-02 - MO Center= 1.9D-15, -1.3D-15, 3.7D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.497705 1 Sb px 18 -0.367450 1 Sb pz - 19 -0.329887 1 Sb px 17 -0.308722 1 Sb py - 13 -0.270457 1 Sb px 21 0.243552 1 Sb pz - 20 0.204626 1 Sb py 15 0.199675 1 Sb pz - 14 0.167762 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-7.738726D-02 - MO Center= -3.1D-15, -6.7D-15, 8.1D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.537463 1 Sb py 16 0.419141 1 Sb px - 20 -0.356239 1 Sb py 14 -0.292061 1 Sb py - 19 -0.277813 1 Sb px 13 -0.227764 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.416121D-01 - MO Center= 6.9D-14, 1.5D-14, 3.4D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.173151 1 Sb s 5 -1.885356 1 Sb s - 34 -1.315520 1 Sb dxx 37 -1.315520 1 Sb dyy - 39 -1.315520 1 Sb dzz 28 -0.524871 1 Sb dxx - 31 -0.524871 1 Sb dyy 33 -0.524871 1 Sb dzz - 4 -0.439100 1 Sb s 3 -0.347438 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.919971D-01 - MO Center= -6.8D-14, -5.7D-17, -1.8D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.320580 1 Sb px 19 1.291114 1 Sb px - 13 -0.468008 1 Sb px 10 0.203509 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.919971D-01 - MO Center= -3.3D-15, -1.9D-14, -5.6D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.240798 1 Sb py 20 1.213112 1 Sb py - 18 0.452066 1 Sb pz 21 0.441979 1 Sb pz - 14 -0.439733 1 Sb py 11 0.191214 1 Sb py - 15 -0.160210 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.919971D-01 - MO Center= 7.5D-16, 3.2D-15, -2.1D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.241348 1 Sb pz 21 1.213649 1 Sb pz - 17 -0.452166 1 Sb py 15 -0.439928 1 Sb pz - 20 -0.442077 1 Sb py 12 0.191299 1 Sb pz - 14 0.160246 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.347241D-01 - MO Center= 1.1D-15, 5.9D-15, -2.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.539545 1 Sb dxy 38 0.694637 1 Sb dyz - 36 -0.640511 1 Sb dxz 29 -0.482270 1 Sb dxy - 32 -0.217598 1 Sb dyz 30 0.200643 1 Sb dxz - 23 0.161310 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 3.347241D-01 - MO Center= -4.8D-16, -7.5D-18, 4.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.540486 1 Sb dxz 38 0.915393 1 Sb dyz - 30 -0.482565 1 Sb dxz 32 -0.286751 1 Sb dyz - 35 0.227881 1 Sb dxy 24 0.161409 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 3.347241D-01 - MO Center= 2.8D-15, 1.6D-14, -1.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.393739 1 Sb dyz 35 -0.916975 1 Sb dxy - 36 -0.692545 1 Sb dxz 32 -0.436595 1 Sb dyz - 29 0.287247 1 Sb dxy 30 0.216943 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 3.347241D-01 - MO Center= -2.7D-16, 2.6D-15, 2.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.976322 1 Sb dzz 37 -0.805713 1 Sb dyy - 33 -0.305838 1 Sb dzz 31 0.252393 1 Sb dyy - 34 -0.170609 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 3.347241D-01 - MO Center= -5.4D-15, 1.5D-15, 3.8D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.028858 1 Sb dxx 37 -0.662181 1 Sb dyy - 39 -0.366677 1 Sb dzz 28 -0.322295 1 Sb dxx - 31 0.207431 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 8.251306D-01 - MO Center= -1.6D-15, -7.7D-16, -2.5D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.669629 1 Sb s 34 -2.587535 1 Sb dxx - 37 -2.587535 1 Sb dyy 39 -2.587535 1 Sb dzz - 28 -1.072347 1 Sb dxx 31 -1.072347 1 Sb dyy - 33 -1.072347 1 Sb dzz 5 0.849626 1 Sb s - 4 -0.576105 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 9 8 7 10 - overlap 1.000 1.000 0.696 0.862 0.826 1.000 0.985 0.915 0.920 0.594 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 10 14 14 15 16 18 16 19 20 - overlap 0.937 0.752 0.645 0.748 1.000 0.695 0.789 0.655 0.879 0.992 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 26 25 27 28 30 31 - overlap 0.882 0.987 0.999 1.000 0.921 0.862 0.868 1.000 0.965 0.969 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 29 33 32 34 36 35 37 38 39 - overlap 0.982 0.948 0.727 0.748 0.983 0.983 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7507 (Exact = 3.7500) - - - Task times cpu: 20.7s wall: 20.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 BOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1711.4 - Time prior to 1st pass: 1711.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.1716175002 -6.32D+03 1.95D-02 8.31D-01 1714.6 - 9.01D-03 8.29D-01 - d= 0,ls=0.0,diis 2 -6315.1883801883 -1.68D-02 9.16D-03 4.68D-03 1717.7 - 5.06D-03 2.69D-03 - d= 0,ls=0.0,diis 3 -6315.1906278210 -2.25D-03 3.18D-03 2.20D-03 1720.9 - 1.90D-03 1.60D-03 - d= 0,ls=0.0,diis 4 -6315.1919366931 -1.31D-03 1.81D-04 3.46D-06 1724.0 - 8.57D-05 1.63D-06 - d= 0,ls=0.0,diis 5 -6315.1919397060 -3.01D-06 6.23D-06 3.58D-09 1727.2 - 4.44D-06 1.65D-09 - d= 0,ls=0.0,diis 6 -6315.1919397096 -3.64D-09 1.93D-07 3.06D-12 1730.3 - 3.48D-08 9.21D-13 - - - Total DFT energy = -6315.191939709641 - One electron energy = -8692.127896613061 - Coulomb energy = 2543.014250254440 - Exchange-Corr. energy = -166.078293351020 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000073960 - - Total iterative time = 18.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.926314D+01 - MO Center= -8.0D-17, -2.5D-16, 1.1D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.990570 1 Sb dyy 27 -0.542198 1 Sb dzz - 22 -0.448372 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.064622D+00 - MO Center= -3.5D-16, -7.3D-16, -3.7D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.198904 1 Sb s 3 0.695583 1 Sb s - 2 -0.265759 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.656229D+00 - MO Center= -3.5D-16, -2.1D-16, 1.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.088317 1 Sb pz 12 -0.645677 1 Sb pz - 13 0.356706 1 Sb px 14 -0.241779 1 Sb py - 10 -0.211627 1 Sb px 9 -0.189236 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.656229D+00 - MO Center= -6.0D-16, 4.2D-16, -3.4D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.923264 1 Sb py 13 -0.597465 1 Sb px - 11 -0.547754 1 Sb py 15 0.400936 1 Sb pz - 10 0.354464 1 Sb px 12 -0.237867 1 Sb pz - 8 -0.160536 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.656229D+00 - MO Center= 6.1D-16, 1.5D-16, -5.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.941237 1 Sb px 14 0.677685 1 Sb py - 10 -0.558417 1 Sb px 11 -0.402057 1 Sb py - 7 -0.163662 1 Sb px 15 -0.157945 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.294910D+00 - MO Center= 5.5D-16, 5.6D-16, -7.4D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.837136 1 Sb dxy 23 -0.678569 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.294910D+00 - MO Center= 1.4D-16, -4.9D-17, 1.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.750784 1 Sb dxz 24 -0.646674 1 Sb dxz - 32 -0.557567 1 Sb dyz 26 0.205944 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.294910D+00 - MO Center= 5.8D-17, 1.8D-16, 6.6D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.749873 1 Sb dyz 26 -0.646338 1 Sb dyz - 30 0.557751 1 Sb dxz 24 -0.206013 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.294910D+00 - MO Center= -2.4D-16, -9.1D-17, 3.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.008224 1 Sb dyy 28 -0.788992 1 Sb dxx - 25 -0.372400 1 Sb dyy 22 0.291424 1 Sb dxx - 33 -0.219232 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.294910D+00 - MO Center= -4.0D-17, -1.1D-16, 4.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.037967 1 Sb dzz 28 -0.708773 1 Sb dxx - 27 -0.383386 1 Sb dzz 31 -0.329195 1 Sb dyy - 22 0.261794 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.492967D-01 - MO Center= -7.6D-15, -9.7D-15, -1.1D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.680997 1 Sb s 4 0.530666 1 Sb s - 6 0.405418 1 Sb s 3 0.242062 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.901351D-01 - MO Center= -1.4D-14, -2.3D-14, -4.5D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.823114 1 Sb px 13 -0.411977 1 Sb px - 17 -0.327712 1 Sb py 19 -0.234833 1 Sb px - 10 0.186391 1 Sb px 14 0.164023 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-1.901351D-01 - MO Center= -4.9D-15, -4.9D-15, 2.9D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.869840 1 Sb pz 15 -0.435364 1 Sb pz - 21 -0.248164 1 Sb pz 12 0.196972 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-1.901351D-01 - MO Center= 1.9D-15, 1.7D-15, -2.8D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.812758 1 Sb py 14 -0.406794 1 Sb py - 16 0.313683 1 Sb px 20 -0.231879 1 Sb py - 11 0.184046 1 Sb py 18 0.168194 1 Sb pz - 13 -0.157001 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 8.114241D-02 - MO Center= -2.6D-13, 4.0D-14, -3.1D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.872032 1 Sb s 5 -1.909459 1 Sb s - 34 -1.175380 1 Sb dxx 37 -1.175380 1 Sb dyy - 39 -1.175380 1 Sb dzz 28 -0.471630 1 Sb dxx - 31 -0.471630 1 Sb dyy 33 -0.471630 1 Sb dzz - 4 -0.406053 1 Sb s 3 -0.343846 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.172365D-01 - MO Center= 2.5D-13, 1.4D-14, -7.4D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.344265 1 Sb px 16 1.195999 1 Sb px - 13 -0.404036 1 Sb px 10 0.175286 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.172365D-01 - MO Center= 3.1D-14, -6.0D-15, 3.3D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.344368 1 Sb pz 18 1.196091 1 Sb pz - 15 -0.404067 1 Sb pz 12 0.175299 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.172365D-01 - MO Center= -6.4D-15, -5.3D-14, 4.5D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.346776 1 Sb py 17 1.198234 1 Sb py - 14 -0.404791 1 Sb py 11 0.175613 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 2.027332D-01 - MO Center= -3.5D-15, 1.3D-15, -5.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.770074 1 Sb dxz 30 -0.577317 1 Sb dxz - 35 -0.342236 1 Sb dxy 24 0.194750 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 2.027332D-01 - MO Center= 7.9D-16, 4.4D-15, 3.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.761985 1 Sb dyz 32 -0.574679 1 Sb dyz - 35 0.349502 1 Sb dxy 26 0.193860 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.027332D-01 - MO Center= 4.0D-15, 2.0D-15, -2.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.738465 1 Sb dxy 29 -0.567008 1 Sb dxy - 38 -0.361149 1 Sb dyz 36 0.328988 1 Sb dxz - 23 0.191272 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.027332D-01 - MO Center= -5.0D-15, 1.1D-14, 8.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.007792 1 Sb dzz 37 -0.722413 1 Sb dyy - 33 -0.328696 1 Sb dzz 34 -0.285378 1 Sb dxx - 31 0.235618 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 2.027332D-01 - MO Center= 2.9D-14, 1.4D-14, -8.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.002087 1 Sb dxx 37 -0.744558 1 Sb dyy - 28 -0.326835 1 Sb dxx 39 -0.257529 1 Sb dzz - 31 0.242841 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.057609D-01 - MO Center= -1.1D-14, 1.0D-14, -1.0D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.885591 1 Sb s 34 -2.620911 1 Sb dxx - 37 -2.620911 1 Sb dyy 39 -2.620911 1 Sb dzz - 28 -1.005595 1 Sb dxx 31 -1.005595 1 Sb dyy - 33 -1.005595 1 Sb dzz 5 0.668839 1 Sb s - 4 -0.434269 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.926081D+01 - MO Center= 2.8D-17, -2.2D-18, -1.5D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 -0.859564 1 Sb dzz 22 0.842796 1 Sb dxx - 24 -0.208716 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-5.059375D+00 - MO Center= -8.1D-16, -8.8D-16, -8.4D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.193626 1 Sb s 3 0.695109 1 Sb s - 2 -0.265749 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.650734D+00 - MO Center= -1.1D-16, -5.9D-17, -4.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.739394 1 Sb pz 14 0.732804 1 Sb py - 13 0.536966 1 Sb px 12 0.438566 1 Sb pz - 11 -0.434658 1 Sb py 10 -0.318498 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.650734D+00 - MO Center= -2.1D-16, 7.6D-16, 4.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.913273 1 Sb py 15 0.569157 1 Sb pz - 11 -0.541702 1 Sb py 13 -0.462634 1 Sb px - 12 -0.337592 1 Sb pz 10 0.274408 1 Sb px - 8 -0.158753 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.650734D+00 - MO Center= 6.9D-16, -1.3D-16, 4.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.932563 1 Sb px 15 0.708092 1 Sb pz - 10 -0.553144 1 Sb px 12 -0.420000 1 Sb pz - 7 -0.162106 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.285528D+00 - MO Center= -3.4D-16, 9.7D-16, -3.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.732068 1 Sb dxy 23 -0.639574 1 Sb dxy - 32 0.553853 1 Sb dyz 30 -0.258980 1 Sb dxz - 26 -0.204513 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.285528D+00 - MO Center= -7.1D-17, 5.3D-17, 3.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.821492 1 Sb dxz 24 -0.672595 1 Sb dxz - 29 0.266833 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.285528D+00 - MO Center= -2.9D-16, 1.4D-15, 1.6D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.740465 1 Sb dyz 26 -0.642675 1 Sb dyz - 29 -0.524757 1 Sb dxy 23 0.193769 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.285528D+00 - MO Center= -1.0D-15, -1.4D-15, 2.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 -0.923866 1 Sb dyy 28 0.890199 1 Sb dxx - 25 0.341142 1 Sb dyy 22 -0.328710 1 Sb dxx - 32 0.232815 1 Sb dyz 29 -0.204911 1 Sb dxy - - Vector 23 Occ=1.000000D+00 E=-1.285528D+00 - MO Center= -1.8D-16, 1.2D-16, -3.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.062327 1 Sb dzz 28 -0.557320 1 Sb dxx - 31 -0.505007 1 Sb dyy 27 -0.392269 1 Sb dzz - 22 0.205793 1 Sb dxx 25 0.186476 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-3.946906D-01 - MO Center= -7.7D-15, -1.4D-14, -1.3D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.653941 1 Sb s 4 0.573885 1 Sb s - 6 0.473202 1 Sb s 3 0.244002 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.358904D-01 - MO Center= -2.5D-14, -3.9D-14, 2.4D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.837111 1 Sb pz 15 -0.424648 1 Sb pz - 21 -0.299540 1 Sb pz 12 0.192191 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-1.358904D-01 - MO Center= 9.7D-15, -5.7D-15, -6.0D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.812319 1 Sb px 13 -0.412071 1 Sb px - 19 -0.290669 1 Sb px 17 0.204352 1 Sb py - 10 0.186499 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-1.358904D-01 - MO Center= -4.6D-15, 5.5D-15, -4.9D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.816471 1 Sb py 14 -0.414177 1 Sb py - 20 -0.292154 1 Sb py 16 -0.208934 1 Sb px - 11 0.187452 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.116108D-01 - MO Center= 1.9D-13, -3.3D-13, -8.1D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.928065 1 Sb s 5 -1.892501 1 Sb s - 34 -1.203149 1 Sb dxx 37 -1.203149 1 Sb dyy - 39 -1.203149 1 Sb dzz 28 -0.497728 1 Sb dxx - 31 -0.497728 1 Sb dyy 33 -0.497728 1 Sb dzz - 4 -0.443508 1 Sb s 3 -0.347304 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.479880D-01 - MO Center= -5.3D-14, 1.1D-15, 1.4D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.300617 1 Sb pz 18 1.196358 1 Sb pz - 15 -0.408386 1 Sb pz 19 -0.307826 1 Sb px - 16 -0.283150 1 Sb px 12 0.177318 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.479880D-01 - MO Center= -1.4D-13, -6.0D-15, -2.8D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.294361 1 Sb px 16 1.190603 1 Sb px - 13 -0.406422 1 Sb px 21 0.302925 1 Sb pz - 18 0.278642 1 Sb pz 10 0.176465 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.479880D-01 - MO Center= -3.2D-14, 3.3D-13, -1.9D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.328967 1 Sb py 17 1.222435 1 Sb py - 14 -0.417288 1 Sb py 11 0.181183 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 2.588946D-01 - MO Center= 1.4D-14, 4.9D-14, -1.7D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.246954 1 Sb dyz 37 0.700400 1 Sb dyy - 39 -0.440468 1 Sb dzz 32 -0.398337 1 Sb dyz - 35 0.365051 1 Sb dxy 36 0.264624 1 Sb dxz - 34 -0.259932 1 Sb dxx 31 -0.223742 1 Sb dyy - - Vector 33 Occ=0.000000D+00 E= 2.588946D-01 - MO Center= 4.6D-14, -2.7D-15, 7.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.749168 1 Sb dxz 30 -0.558768 1 Sb dxz - 35 -0.344742 1 Sb dxy 24 0.188102 1 Sb dxz - 39 0.157117 1 Sb dzz - - Vector 34 Occ=0.000000D+00 E= 2.588946D-01 - MO Center= 1.0D-15, 2.1D-15, -5.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.273986 1 Sb dyz 37 -0.631299 1 Sb dyy - 39 0.594431 1 Sb dzz 32 -0.406972 1 Sb dyz - 35 -0.330152 1 Sb dxy 31 0.201667 1 Sb dyy - 33 -0.189890 1 Sb dzz 36 -0.154684 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.588946D-01 - MO Center= -2.0D-15, 5.6D-15, -1.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.682182 1 Sb dxy 29 -0.537370 1 Sb dxy - 37 -0.337027 1 Sb dyy 36 0.294409 1 Sb dxz - 34 0.204835 1 Sb dxx 23 0.180899 1 Sb dxy - - Vector 36 Occ=0.000000D+00 E= 2.588946D-01 - MO Center= 9.3D-16, -1.2D-16, 3.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.985314 1 Sb dxx 39 -0.705666 1 Sb dzz - 28 -0.314757 1 Sb dxx 37 -0.279648 1 Sb dyy - 38 0.273098 1 Sb dyz 35 -0.267604 1 Sb dxy - 33 0.225424 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.443050D-01 - MO Center= -2.1D-15, 4.1D-15, -4.3D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.834784 1 Sb s 34 -2.607351 1 Sb dxx - 37 -2.607351 1 Sb dyy 39 -2.607351 1 Sb dzz - 28 -0.990814 1 Sb dxx 31 -0.990814 1 Sb dyy - 33 -0.990814 1 Sb dzz 5 0.668207 1 Sb s - 4 -0.417452 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 8 9 10 - overlap 1.000 1.000 0.798 0.713 0.840 1.000 0.772 0.687 0.910 0.726 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 18 17 16 19 20 - overlap 0.828 0.885 0.986 0.833 1.000 0.799 0.983 0.816 0.935 0.940 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 26 25 27 28 30 29 - overlap 0.903 0.967 0.984 1.000 0.797 0.950 0.792 1.000 0.953 0.956 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 33 32 35 34 36 37 38 39 - overlap 0.994 0.983 0.780 0.929 0.693 0.854 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7504 (Exact = 3.7500) - - - Task times cpu: 20.8s wall: 20.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.42800000 Hartree-Fock Exchange - 1.00000000 MPW1K (BJ Lynch, PL Fast, M Harris, DG Truhlar, J.Phys.Chem. A 104, 4811 (2000) doi:10.1021/jp000497z) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1732.2 - Time prior to 1st pass: 1732.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.6358759021 -6.32D+03 1.50D-02 2.70D-01 1735.4 - 6.35D-03 2.61D-01 - d= 0,ls=0.0,diis 2 -6315.6534646243 -1.76D-02 2.43D-03 1.87D-03 1738.6 - 2.48D-03 1.17D-03 - d= 0,ls=0.0,diis 3 -6315.6541880809 -7.23D-04 7.79D-04 1.55D-04 1741.8 - 5.36D-04 1.57D-04 - d= 0,ls=0.0,diis 4 -6315.6542550354 -6.70D-05 9.60D-05 7.38D-07 1745.1 - 1.25D-04 7.76D-07 - d= 0,ls=0.0,diis 5 -6315.6542561889 -1.15D-06 1.08D-05 6.94D-09 1748.3 - 2.22D-05 2.35D-08 - d= 0,ls=0.0,diis 6 -6315.6542562111 -2.22D-08 6.16D-07 6.59D-11 1751.5 - 8.78D-07 3.65D-11 - - - Total DFT energy = -6315.654256211067 - One electron energy = -8692.914574960916 - Coulomb energy = 2543.843409000376 - Exchange-Corr. energy = -166.583090250527 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000063248 - - Total iterative time = 19.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.996246D+01 - MO Center= -1.2D-16, -2.5D-17, 1.1D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.878132 1 Sb dzz 22 -0.784189 1 Sb dxx - 23 -0.395786 1 Sb dxy - - Vector 15 Occ=1.000000D+00 E=-5.529085D+00 - MO Center= 2.0D-19, 2.5D-16, 6.1D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.192639 1 Sb s 3 0.698142 1 Sb s - 2 -0.263077 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.030698D+00 - MO Center= 9.8D-17, 1.7D-16, 4.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.088969 1 Sb pz 12 -0.644097 1 Sb pz - 13 -0.334315 1 Sb px 14 -0.270784 1 Sb py - 10 0.197739 1 Sb px 9 -0.188535 1 Sb pz - 11 0.160162 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.030698D+00 - MO Center= -6.1D-16, 2.5D-16, 3.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.120443 1 Sb px 10 -0.662713 1 Sb px - 15 0.339437 1 Sb pz 12 -0.200768 1 Sb pz - 7 -0.193984 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.030698D+00 - MO Center= -1.3D-16, -9.0D-16, -2.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.138985 1 Sb py 11 -0.673680 1 Sb py - 15 0.264334 1 Sb pz 8 -0.197194 1 Sb py - 12 -0.156347 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.494438D+00 - MO Center= -4.3D-18, 6.6D-16, -1.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.837791 1 Sb dyz 26 -0.675904 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.494438D+00 - MO Center= 4.2D-16, 2.0D-16, -4.0D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.913972 1 Sb dxx 31 -0.918272 1 Sb dyy - 22 -0.336141 1 Sb dxx 25 0.337723 1 Sb dyy - - Vector 21 Occ=1.000000D+00 E=-1.494438D+00 - MO Center= 1.3D-16, -7.6D-17, -2.0D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.837766 1 Sb dxy 23 -0.675895 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.494438D+00 - MO Center= -3.1D-16, 1.5D-17, 3.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.806606 1 Sb dxz 24 -0.664435 1 Sb dxz - 33 -0.177425 1 Sb dzz 28 0.162648 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.494438D+00 - MO Center= 5.1D-17, -4.1D-16, -6.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.046772 1 Sb dzz 31 -0.531941 1 Sb dyy - 28 -0.514831 1 Sb dxx 27 -0.384983 1 Sb dzz - 30 0.306996 1 Sb dxz 25 0.195638 1 Sb dyy - 22 0.189345 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-5.754892D-01 - MO Center= -1.3D-15, 6.1D-16, 2.8D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.670106 1 Sb s 4 0.481754 1 Sb s - 6 0.408024 1 Sb s 3 0.233399 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.706912D-01 - MO Center= -3.3D-15, 4.2D-15, -2.9D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.864927 1 Sb pz 15 -0.430068 1 Sb pz - 21 -0.223927 1 Sb pz 16 -0.217711 1 Sb px - 12 0.193787 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-2.706912D-01 - MO Center= -2.1D-15, -1.8D-15, -2.5D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.805599 1 Sb px 13 -0.400568 1 Sb px - 17 0.319595 1 Sb py 18 0.257526 1 Sb pz - 19 -0.208567 1 Sb px 10 0.180495 1 Sb px - 14 -0.158912 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-2.706912D-01 - MO Center= 4.7D-16, 2.5D-16, 4.9D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.832680 1 Sb py 14 -0.414034 1 Sb py - 16 -0.347940 1 Sb px 20 -0.215578 1 Sb py - 11 0.186563 1 Sb py 13 0.173006 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.201933D-01 - MO Center= 3.5D-14, -3.1D-14, 6.0D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.991736 1 Sb s 5 -1.912722 1 Sb s - 34 -1.230365 1 Sb dxx 37 -1.230365 1 Sb dyy - 39 -1.230365 1 Sb dzz 28 -0.481863 1 Sb dxx - 31 -0.481863 1 Sb dyy 33 -0.481863 1 Sb dzz - 4 -0.399845 1 Sb s 3 -0.344487 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.554098D-01 - MO Center= -1.2D-15, 1.7D-14, -2.5D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.348621 1 Sb py 17 1.184176 1 Sb py - 14 -0.397476 1 Sb py 11 0.171663 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.554098D-01 - MO Center= 2.9D-13, 1.2D-14, -2.7D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.983797 1 Sb px 21 -0.922707 1 Sb pz - 16 0.863837 1 Sb px 18 -0.810196 1 Sb pz - 13 -0.289953 1 Sb px 15 0.271948 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.554098D-01 - MO Center= -3.1D-13, -8.7D-15, -3.3D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.985574 1 Sb pz 19 0.922923 1 Sb px - 18 0.865397 1 Sb pz 16 0.810386 1 Sb px - 15 -0.290476 1 Sb pz 13 -0.272011 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.469410D-01 - MO Center= 7.4D-16, 1.8D-15, -1.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.615216 1 Sb dyz 36 0.785431 1 Sb dxz - 32 -0.522634 1 Sb dyz 30 -0.254141 1 Sb dxz - 35 -0.190198 1 Sb dxy 26 0.175470 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.469410D-01 - MO Center= -9.2D-16, -1.7D-16, 3.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.601442 1 Sb dxz 38 -0.804926 1 Sb dyz - 30 -0.518177 1 Sb dxz 32 0.260449 1 Sb dyz - 35 -0.222440 1 Sb dxy 24 0.173974 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.469410D-01 - MO Center= 8.4D-16, 4.4D-15, 7.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.782230 1 Sb dxy 29 -0.576675 1 Sb dxy - 36 0.283696 1 Sb dxz 23 0.193614 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.469410D-01 - MO Center= 1.4D-15, 5.4D-17, -3.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.038026 1 Sb dzz 34 -0.604904 1 Sb dxx - 37 -0.433122 1 Sb dyy 33 -0.335873 1 Sb dzz - 28 0.195728 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.469410D-01 - MO Center= -1.1D-16, 3.6D-16, 2.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.948546 1 Sb dyy 34 -0.849367 1 Sb dxx - 31 -0.306920 1 Sb dyy 28 0.274829 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.811047D-01 - MO Center= -5.3D-16, 1.0D-15, -2.4D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.821879 1 Sb s 34 -2.619197 1 Sb dxx - 37 -2.619197 1 Sb dyy 39 -2.619197 1 Sb dzz - 28 -1.065961 1 Sb dxx 31 -1.065961 1 Sb dyy - 33 -1.065961 1 Sb dzz 5 0.780484 1 Sb s - 4 -0.543828 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.995968D+01 - MO Center= 5.2D-17, -2.4D-17, 3.4D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.844210 1 Sb dzz 22 -0.707477 1 Sb dxx - 24 0.486540 1 Sb dxz 23 0.447320 1 Sb dxy - 26 -0.243942 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-5.519643D+00 - MO Center= 1.0D-16, 2.3D-16, 6.3D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.183649 1 Sb s 3 0.697349 1 Sb s - 2 -0.262951 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.019698D+00 - MO Center= -5.9D-16, -5.2D-17, -1.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.846743 1 Sb pz 13 0.791660 1 Sb px - 12 -0.500795 1 Sb pz 10 -0.468217 1 Sb px - 14 0.168426 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.019698D+00 - MO Center= -4.7D-16, -2.8D-17, -6.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.815991 1 Sb py 15 -0.654796 1 Sb pz - 13 0.526753 1 Sb px 11 -0.482607 1 Sb py - 12 0.387270 1 Sb pz 10 -0.311541 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.019698D+00 - MO Center= 3.2D-16, -3.0D-16, -4.7D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.823322 1 Sb py 13 -0.684012 1 Sb px - 11 -0.486943 1 Sb py 15 0.475748 1 Sb pz - 10 0.404550 1 Sb px 12 -0.281375 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.482484D+00 - MO Center= 4.6D-17, 7.6D-18, 6.5D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.816886 1 Sb dxz 24 -0.667956 1 Sb dxz - 32 0.313014 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.482484D+00 - MO Center= -6.5D-19, -1.8D-17, -4.8D-18, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.811239 1 Sb dyz 26 -0.665880 1 Sb dyz - 30 -0.312746 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.482484D+00 - MO Center= 4.8D-16, -3.6D-16, -4.1D-18, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.953651 1 Sb dxx 31 -0.885530 1 Sb dyy - 22 -0.350598 1 Sb dxx 25 0.325554 1 Sb dyy - - Vector 22 Occ=1.000000D+00 E=-1.482484D+00 - MO Center= -1.2D-16, 1.2D-16, 7.4D-18, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.835742 1 Sb dxy 23 -0.674888 1 Sb dxy - 32 -0.151519 1 Sb dyz - - Vector 23 Occ=1.000000D+00 E=-1.482484D+00 - MO Center= 3.0D-17, 4.6D-16, -5.1D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.061153 1 Sb dzz 31 -0.589646 1 Sb dyy - 28 -0.471507 1 Sb dxx 27 -0.390120 1 Sb dzz - 25 0.216776 1 Sb dyy 22 0.173344 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.464804D-01 - MO Center= -5.5D-16, 8.8D-16, 4.0D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.657915 1 Sb s 4 0.534592 1 Sb s - 6 0.470629 1 Sb s 3 0.238606 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-7.704357D-02 - MO Center= -3.2D-15, 3.1D-15, -2.7D-15, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.737835 1 Sb pz 21 -0.400666 1 Sb pz - 15 -0.390126 1 Sb pz 12 0.176591 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-7.704357D-02 - MO Center= -5.8D-16, -2.9D-15, 8.3D-16, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.738109 1 Sb px 19 -0.400814 1 Sb px - 13 -0.390271 1 Sb px 10 0.176657 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-7.704357D-02 - MO Center= -3.3D-14, 1.9D-15, 3.8D-14, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.740731 1 Sb py 20 -0.402238 1 Sb py - 14 -0.391658 1 Sb py 11 0.177284 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.526546D-01 - MO Center= 1.0D-13, 1.2D-13, 3.7D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.138340 1 Sb s 5 -1.877554 1 Sb s - 34 -1.297862 1 Sb dxx 37 -1.297862 1 Sb dyy - 39 -1.297862 1 Sb dzz 28 -0.524744 1 Sb dxx - 31 -0.524744 1 Sb dyy 33 -0.524744 1 Sb dzz - 4 -0.443060 1 Sb s 3 -0.345989 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.959491D-01 - MO Center= -1.8D-14, -1.3D-13, -1.5D-15, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.297500 1 Sb py 17 1.279761 1 Sb py - 14 -0.447677 1 Sb py 11 0.194351 1 Sb py - 19 0.176289 1 Sb px 16 0.173879 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.959491D-01 - MO Center= -2.3D-13, 3.3D-14, -1.8D-13, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.002060 1 Sb px 16 0.988360 1 Sb px - 21 0.831102 1 Sb pz 18 0.819739 1 Sb pz - 13 -0.345741 1 Sb px 15 -0.286756 1 Sb pz - 10 0.150098 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.959491D-01 - MO Center= 1.6D-13, -4.9D-14, -1.8D-13, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.011856 1 Sb pz 18 0.998023 1 Sb pz - 19 -0.824276 1 Sb px 16 -0.813007 1 Sb px - 15 -0.349121 1 Sb pz 13 0.284400 1 Sb px - 12 0.151565 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.312691D-01 - MO Center= 2.3D-14, 3.2D-14, -3.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.303908 1 Sb dyz 35 -1.153406 1 Sb dxy - 36 -0.482142 1 Sb dxz 32 -0.407447 1 Sb dyz - 29 0.360418 1 Sb dxy 30 0.150660 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 3.312691D-01 - MO Center= -1.8D-15, -6.4D-16, -9.2D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.701548 1 Sb dxz 38 0.605852 1 Sb dyz - 30 -0.531702 1 Sb dxz 32 -0.189318 1 Sb dyz - 24 0.177869 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 3.312691D-01 - MO Center= 8.0D-16, 2.2D-15, -2.9D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.389951 1 Sb dxy 38 1.093509 1 Sb dyz - 29 -0.434334 1 Sb dxy 36 -0.367816 1 Sb dxz - 32 -0.341702 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.312691D-01 - MO Center= 2.7D-17, -1.7D-15, -7.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.034532 1 Sb dzz 34 -0.631521 1 Sb dxx - 37 -0.403012 1 Sb dyy 33 -0.323272 1 Sb dzz - 28 0.197339 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 3.312691D-01 - MO Center= 2.0D-15, -7.9D-15, -9.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.961897 1 Sb dyy 34 -0.829972 1 Sb dxx - 31 -0.300575 1 Sb dyy 28 0.259351 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 8.206790D-01 - MO Center= -4.4D-16, -8.6D-16, -1.2D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.694262 1 Sb s 34 -2.588761 1 Sb dxx - 37 -2.588761 1 Sb dyy 39 -2.588761 1 Sb dzz - 28 -1.051073 1 Sb dxx 31 -1.051073 1 Sb dyy - 33 -1.051073 1 Sb dzz 5 0.811418 1 Sb s - 4 -0.536801 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 3 6 7 8 9 12 - overlap 1.000 1.000 0.691 0.871 0.719 1.000 0.781 0.793 0.952 0.639 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 13 10 11 14 15 17 16 18 20 21 - overlap 0.731 0.708 0.875 0.803 1.000 0.809 0.854 0.806 0.983 0.997 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 19 23 24 25 26 27 28 29 31 - overlap 0.996 0.973 0.986 1.000 0.899 0.816 0.876 1.000 0.975 0.975 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 33 33 34 35 36 37 38 39 - overlap 0.976 0.711 0.688 0.751 0.999 0.999 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7509 (Exact = 3.7500) - - - Task times cpu: 21.1s wall: 21.1s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.31000000 Hartree-Fock Exchange - 1.00000000 MPW1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1753.3 - Time prior to 1st pass: 1753.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6316.0121912612 -6.32D+03 1.66D-02 3.85D-01 1756.6 - 7.07D-03 3.77D-01 - d= 0,ls=0.0,diis 2 -6316.0295038038 -1.73D-02 3.82D-03 2.47D-03 1759.8 - 3.53D-03 1.83D-03 - d= 0,ls=0.0,diis 3 -6316.0306686599 -1.16D-03 1.22D-03 4.17D-04 1763.1 - 8.21D-04 3.75D-04 - d= 0,ls=0.0,diis 4 -6316.0308608576 -1.92D-04 6.90D-05 2.24D-07 1766.3 - 9.06D-05 3.38D-07 - d= 0,ls=0.0,diis 5 -6316.0308613900 -5.32D-07 6.63D-06 7.22D-09 1769.6 - 2.24D-05 2.02D-08 - d= 0,ls=0.0,diis 6 -6316.0308614069 -1.69D-08 4.11D-07 2.52D-11 1772.8 - 3.46D-07 4.24D-12 - - - Total DFT energy = -6316.030861406931 - One electron energy = -8692.906899919310 - Coulomb energy = 2543.831566701047 - Exchange-Corr. energy = -166.955528188668 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000065265 - - Total iterative time = 19.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.976991D+01 - MO Center= -2.9D-16, 1.2D-16, 7.6D-18, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.912392 1 Sb dxx 25 -0.777728 1 Sb dyy - 26 -0.204687 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-5.386433D+00 - MO Center= 2.3D-16, 1.1D-16, 2.7D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.199851 1 Sb s 3 0.698384 1 Sb s - 2 -0.263672 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.917356D+00 - MO Center= -1.9D-16, 9.9D-18, -5.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.168562 1 Sb pz 12 -0.691355 1 Sb pz - 9 -0.202365 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.917356D+00 - MO Center= -2.0D-17, -2.2D-16, -3.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.908859 1 Sb px 14 0.737067 1 Sb py - 10 -0.537707 1 Sb px 11 -0.436070 1 Sb py - 7 -0.157391 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.917356D+00 - MO Center= -2.8D-16, -1.2D-16, 2.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.906791 1 Sb py 13 -0.738803 1 Sb px - 11 -0.536484 1 Sb py 10 0.437097 1 Sb px - 8 -0.157033 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.436928D+00 - MO Center= -3.3D-16, -4.4D-16, -3.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.820867 1 Sb dyz 26 -0.669947 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.436928D+00 - MO Center= 1.7D-16, 1.0D-16, 1.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.538387 1 Sb dxz 29 1.003735 1 Sb dxy - 24 -0.566015 1 Sb dxz 23 -0.369302 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.436928D+00 - MO Center= -4.6D-17, 9.5D-18, -5.6D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.540528 1 Sb dxy 30 -1.005239 1 Sb dxz - 23 -0.566803 1 Sb dxy 24 0.369855 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.436928D+00 - MO Center= -5.5D-17, -1.0D-16, 1.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.052697 1 Sb dyy 33 -0.569913 1 Sb dzz - 28 -0.482783 1 Sb dxx 25 -0.387316 1 Sb dyy - 32 -0.226318 1 Sb dyz 27 0.209687 1 Sb dzz - 22 0.177629 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.436928D+00 - MO Center= 1.0D-16, -1.1D-17, 6.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.939660 1 Sb dxx 33 -0.895614 1 Sb dzz - 22 -0.345727 1 Sb dxx 27 0.329521 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-5.323530D-01 - MO Center= 1.0D-15, 2.2D-15, 3.6D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.680488 1 Sb s 4 0.491065 1 Sb s - 6 0.412972 1 Sb s 3 0.236128 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.419496D-01 - MO Center= 1.3D-15, 1.1D-15, -2.1D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.880314 1 Sb px 13 -0.437502 1 Sb px - 19 -0.232350 1 Sb px 10 0.197190 1 Sb px - 18 0.179961 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-2.419496D-01 - MO Center= 4.7D-15, -5.9D-16, -5.6D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.869300 1 Sb pz 15 -0.432028 1 Sb pz - 21 -0.229443 1 Sb pz 12 0.194723 1 Sb pz - 17 0.169114 1 Sb py 16 -0.165205 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-2.419496D-01 - MO Center= -1.0D-15, -4.2D-15, 1.1D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.882462 1 Sb py 14 -0.438569 1 Sb py - 20 -0.232917 1 Sb py 11 0.197671 1 Sb py - 18 -0.153317 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.107810D-01 - MO Center= 1.8D-13, 7.6D-14, 7.8D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.967039 1 Sb s 5 -1.909648 1 Sb s - 34 -1.218443 1 Sb dxx 37 -1.218443 1 Sb dyy - 39 -1.218443 1 Sb dzz 28 -0.480393 1 Sb dxx - 31 -0.480393 1 Sb dyy 33 -0.480393 1 Sb dzz - 4 -0.400941 1 Sb s 3 -0.343802 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.439106D-01 - MO Center= -1.1D-13, -1.2D-13, -1.5D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.006636 1 Sb py 17 0.886157 1 Sb py - 19 0.880470 1 Sb px 16 0.775092 1 Sb px - 14 -0.297494 1 Sb py 13 -0.260208 1 Sb px - 21 0.182531 1 Sb pz 18 0.160685 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.439106D-01 - MO Center= -4.9D-14, 3.0D-14, 3.7D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.974313 1 Sb px 16 0.857703 1 Sb px - 20 -0.751626 1 Sb py 17 -0.661668 1 Sb py - 21 -0.554648 1 Sb pz 18 -0.488265 1 Sb pz - 13 -0.287942 1 Sb px 14 0.222130 1 Sb py - 15 0.163917 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.439106D-01 - MO Center= -1.1D-14, 3.4D-14, -6.4D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.216926 1 Sb pz 18 1.071279 1 Sb pz - 20 -0.493563 1 Sb py 17 -0.434491 1 Sb py - 15 -0.359642 1 Sb pz 19 0.312006 1 Sb px - 16 0.274664 1 Sb px 12 0.155405 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.374322D-01 - MO Center= 3.1D-15, -1.9D-15, 6.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.706190 1 Sb dxy 36 -0.591250 1 Sb dxz - 29 -0.550694 1 Sb dxy 30 0.190833 1 Sb dxz - 23 0.184945 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.374322D-01 - MO Center= -1.7D-15, 2.6D-15, -4.3D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 -1.301758 1 Sb dyz 36 1.191652 1 Sb dxz - 32 0.420159 1 Sb dyz 30 -0.384620 1 Sb dxz - 35 0.384043 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.374322D-01 - MO Center= -3.5D-16, -1.8D-15, -5.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.251435 1 Sb dyz 36 1.221670 1 Sb dxz - 35 0.451137 1 Sb dxy 32 -0.403916 1 Sb dyz - 30 -0.394309 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.374322D-01 - MO Center= 4.8D-16, -1.3D-14, -3.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.040306 1 Sb dyy 34 -0.582165 1 Sb dxx - 39 -0.458141 1 Sb dzz 31 -0.335772 1 Sb dyy - 28 0.187901 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.374322D-01 - MO Center= -1.4D-14, -8.8D-16, -4.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.936733 1 Sb dzz 34 0.865130 1 Sb dxx - 33 0.302342 1 Sb dzz 28 -0.279231 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.557186D-01 - MO Center= -3.4D-15, -1.1D-15, -8.7D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.832064 1 Sb s 34 -2.618093 1 Sb dxx - 37 -2.618093 1 Sb dyy 39 -2.618093 1 Sb dzz - 28 -1.047902 1 Sb dxx 31 -1.047902 1 Sb dyy - 33 -1.047902 1 Sb dzz 5 0.749666 1 Sb s - 4 -0.513221 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.976726D+01 - MO Center= -2.4D-16, -1.3D-16, -2.3D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.963332 1 Sb dxx 27 -0.680774 1 Sb dzz - 25 -0.282558 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.378590D+00 - MO Center= 3.2D-17, 2.7D-16, 3.2D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.192275 1 Sb s 3 0.697604 1 Sb s - 2 -0.263543 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.908545D+00 - MO Center= 5.1D-17, -2.3D-16, 1.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.171411 1 Sb pz 12 -0.693012 1 Sb pz - 9 -0.202851 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.908545D+00 - MO Center= -1.1D-16, -1.4D-17, 5.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.008848 1 Sb py 11 -0.596839 1 Sb py - 13 -0.595384 1 Sb px 10 0.352232 1 Sb px - 8 -0.174700 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.908545D+00 - MO Center= 4.9D-17, 6.1D-17, -2.1D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.008852 1 Sb px 10 -0.596842 1 Sb px - 14 0.595482 1 Sb py 11 -0.352290 1 Sb py - 7 -0.174701 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.426452D+00 - MO Center= -1.2D-17, 9.5D-17, -4.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.801458 1 Sb dyz 26 -0.662589 1 Sb dyz - 30 -0.379854 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.426452D+00 - MO Center= 7.6D-16, -1.1D-16, 5.1D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.554401 1 Sb dxy 30 -0.982049 1 Sb dxz - 23 -0.571719 1 Sb dxy 24 0.361204 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.426452D+00 - MO Center= -4.2D-16, 9.2D-17, 1.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.512081 1 Sb dxz 29 0.988086 1 Sb dxy - 24 -0.556154 1 Sb dxz 32 0.366820 1 Sb dyz - 23 -0.363425 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.426452D+00 - MO Center= 8.4D-17, 3.1D-16, -1.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.060242 1 Sb dyy 33 -0.596105 1 Sb dzz - 28 -0.464137 1 Sb dxx 25 -0.389964 1 Sb dyy - 27 0.219252 1 Sb dzz 22 0.170713 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.426452D+00 - MO Center= 1.6D-17, 8.0D-18, -1.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.957052 1 Sb dxx 33 -0.882229 1 Sb dzz - 22 -0.352010 1 Sb dxx 27 0.324490 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-4.335642D-01 - MO Center= -1.8D-15, 1.4D-15, 3.5D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.641165 1 Sb s 4 0.549902 1 Sb s - 6 0.493902 1 Sb s 3 0.238602 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-9.792273D-02 - MO Center= -9.8D-16, 1.1D-14, 6.1D-16, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.650285 1 Sb pz 16 0.386340 1 Sb px - 15 -0.341856 1 Sb pz 21 -0.337631 1 Sb pz - 13 -0.203100 1 Sb px 19 -0.200589 1 Sb px - 12 0.154753 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-9.792273D-02 - MO Center= 1.9D-15, -3.4D-16, 2.5D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.650506 1 Sb px 18 -0.386687 1 Sb pz - 13 -0.341972 1 Sb px 19 -0.337746 1 Sb px - 15 0.203282 1 Sb pz 21 0.200770 1 Sb pz - 10 0.154805 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-9.792273D-02 - MO Center= -5.9D-15, 1.8D-15, -2.0D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.756370 1 Sb py 14 -0.397625 1 Sb py - 20 -0.392711 1 Sb py 11 0.179998 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.311721D-01 - MO Center= 8.8D-14, -6.5D-14, -5.9D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.085718 1 Sb s 5 -1.885649 1 Sb s - 34 -1.275272 1 Sb dxx 37 -1.275272 1 Sb dyy - 39 -1.275272 1 Sb dzz 28 -0.517952 1 Sb dxx - 31 -0.517952 1 Sb dyy 33 -0.517952 1 Sb dzz - 4 -0.445554 1 Sb s 3 -0.347796 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.764320D-01 - MO Center= -9.3D-14, 1.6D-14, -3.0D-16, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.260661 1 Sb px 16 1.233572 1 Sb px - 13 -0.430152 1 Sb px 20 -0.362476 1 Sb py - 17 -0.354687 1 Sb py 10 0.186771 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.764320D-01 - MO Center= -5.2D-15, -1.8D-14, 3.3D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.158744 1 Sb pz 18 1.133845 1 Sb pz - 20 -0.577291 1 Sb py 17 -0.564887 1 Sb py - 15 -0.395376 1 Sb pz 19 -0.219218 1 Sb px - 16 -0.214507 1 Sb px 14 0.196978 1 Sb py - 12 0.171672 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.764320D-01 - MO Center= 1.7D-14, 5.4D-14, 3.3D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.122210 1 Sb py 17 1.098096 1 Sb py - 21 0.614791 1 Sb pz 18 0.601580 1 Sb pz - 14 -0.382911 1 Sb py 19 0.294425 1 Sb px - 16 0.288098 1 Sb px 15 -0.209774 1 Sb pz - 11 0.166259 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.048402D-01 - MO Center= 5.3D-17, -6.4D-16, -3.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.777350 1 Sb dxz 30 -0.558016 1 Sb dxz - 35 0.320476 1 Sb dxy 24 0.186866 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 3.048402D-01 - MO Center= 1.5D-15, 4.5D-15, -1.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.521534 1 Sb dxy 38 -0.928512 1 Sb dyz - 29 -0.477700 1 Sb dxy 32 0.291515 1 Sb dyz - 36 -0.292787 1 Sb dxz 23 0.159970 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 3.048402D-01 - MO Center= -1.8D-15, -5.8D-15, -5.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.549046 1 Sb dyz 35 0.919322 1 Sb dxy - 32 -0.486338 1 Sb dyz 29 -0.288630 1 Sb dxy - 26 0.162863 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.048402D-01 - MO Center= -5.1D-17, -9.0D-16, -7.5D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.931789 1 Sb dyy 39 -0.871552 1 Sb dzz - 31 -0.292544 1 Sb dyy 33 0.273632 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 3.048402D-01 - MO Center= 1.6D-15, -3.2D-16, -1.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.041159 1 Sb dxx 39 -0.572746 1 Sb dzz - 37 -0.468413 1 Sb dyy 28 -0.326882 1 Sb dxx - 33 0.179819 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.917072D-01 - MO Center= -1.7D-15, 1.6D-15, 1.7D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.728075 1 Sb s 34 -2.593038 1 Sb dxx - 37 -2.593038 1 Sb dyy 39 -2.593038 1 Sb dzz - 28 -1.035396 1 Sb dxx 31 -1.035396 1 Sb dyy - 33 -1.035396 1 Sb dzz 5 0.776704 1 Sb s - 4 -0.505625 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 9 8 7 10 - overlap 1.000 1.000 0.920 0.898 0.977 1.000 0.961 0.819 0.824 0.703 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 13 14 15 16 18 17 19 21 - overlap 0.779 0.907 0.795 0.814 1.000 0.997 0.988 0.987 0.981 0.988 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 26 25 27 28 31 29 - overlap 0.997 0.995 0.999 1.000 0.732 0.737 0.974 1.000 0.841 0.823 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 33 32 32 35 36 37 38 39 - overlap 0.912 0.860 0.701 0.696 0.860 0.860 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7506 (Exact = 3.7500) - - - Task times cpu: 21.3s wall: 21.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.44000000 Hartree-Fock Exchange - 1.00000000 MPWB1K (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1774.6 - Time prior to 1st pass: 1774.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6316.0004703822 -6.32D+03 1.53D-02 2.56D-01 1777.9 - 6.30D-03 2.47D-01 - d= 0,ls=0.0,diis 2 -6316.0176043628 -1.71D-02 2.58D-03 1.93D-03 1781.1 - 2.85D-03 1.45D-03 - d= 0,ls=0.0,diis 3 -6316.0184515334 -8.47D-04 8.60D-04 1.90D-04 1784.4 - 5.60D-04 1.82D-04 - d= 0,ls=0.0,diis 4 -6316.0185354277 -8.39D-05 1.02D-04 6.27D-07 1787.6 - 1.80D-04 1.16D-06 - d= 0,ls=0.0,diis 5 -6316.0185370583 -1.63D-06 1.26D-05 8.69D-09 1790.8 - 3.30D-05 3.62D-08 - d= 0,ls=0.0,diis 6 -6316.0185370934 -3.51D-08 6.71D-07 7.63D-11 1794.1 - 8.76D-07 2.07D-11 - - - Total DFT energy = -6316.018537093405 - One electron energy = -8693.027420015622 - Coulomb energy = 2543.961447658692 - Exchange-Corr. energy = -166.952564736475 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000063335 - - Total iterative time = 19.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.997866D+01 - MO Center= -2.8D-17, -3.6D-17, 3.3D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.895273 1 Sb dzz 22 -0.806461 1 Sb dxx - 26 -0.158124 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-5.523820D+00 - MO Center= 3.5D-16, 1.6D-16, 9.0D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.198166 1 Sb s 3 0.699148 1 Sb s - 2 -0.262905 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.027632D+00 - MO Center= -4.1D-16, 1.1D-16, 4.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.079670 1 Sb px 10 -0.638240 1 Sb px - 14 -0.449809 1 Sb py 11 0.265902 1 Sb py - 7 -0.186755 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-4.027632D+00 - MO Center= 2.8D-17, 4.1D-17, -2.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.063389 1 Sb py 11 -0.628616 1 Sb py - 13 0.429066 1 Sb px 10 -0.253639 1 Sb px - 15 0.238956 1 Sb pz 8 -0.183938 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.027632D+00 - MO Center= 9.7D-17, 3.2D-16, -1.0D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.144952 1 Sb pz 12 -0.676831 1 Sb pz - 9 -0.198047 1 Sb pz 14 -0.197153 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.494506D+00 - MO Center= 6.2D-17, -1.9D-18, -6.7D-19, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.835740 1 Sb dxy 23 -0.674611 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.494506D+00 - MO Center= 1.0D-16, 5.1D-17, -7.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.834595 1 Sb dxz 24 -0.674190 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.494506D+00 - MO Center= 9.3D-17, -4.6D-16, 1.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.828972 1 Sb dyz 26 -0.672123 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.494506D+00 - MO Center= 2.9D-16, -2.3D-17, 2.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.056117 1 Sb dyy 33 -0.575547 1 Sb dzz - 28 -0.480569 1 Sb dxx 25 -0.388109 1 Sb dyy - 27 0.211506 1 Sb dzz 22 0.176603 1 Sb dxx - 32 0.170688 1 Sb dyz - - Vector 23 Occ=1.000000D+00 E=-1.494506D+00 - MO Center= 1.0D-17, 1.7D-17, -2.6D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.942893 1 Sb dxx 33 -0.892644 1 Sb dzz - 22 -0.346501 1 Sb dxx 27 0.328035 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-5.668101D-01 - MO Center= 2.0D-16, 1.3D-15, 5.7D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.678444 1 Sb s 4 0.477407 1 Sb s - 6 0.419031 1 Sb s 3 0.233860 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.623191D-01 - MO Center= -4.6D-15, -1.7D-15, -1.2D-14, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.884405 1 Sb pz 15 -0.439040 1 Sb pz - 21 -0.229157 1 Sb pz 12 0.197676 1 Sb pz - 16 0.172825 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-2.623191D-01 - MO Center= -9.9D-16, -1.7D-16, -3.4D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.887317 1 Sb px 13 -0.440485 1 Sb px - 19 -0.229912 1 Sb px 10 0.198327 1 Sb px - 18 -0.172251 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-2.623191D-01 - MO Center= 1.8D-15, 6.6D-16, 7.0D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.901023 1 Sb py 14 -0.447289 1 Sb py - 20 -0.233463 1 Sb py 11 0.201391 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.244095D-01 - MO Center= 4.8D-13, 1.4D-13, 1.8D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.011318 1 Sb s 5 -1.908053 1 Sb s - 34 -1.238793 1 Sb dxx 37 -1.238793 1 Sb dyy - 39 -1.238793 1 Sb dzz 28 -0.486098 1 Sb dxx - 31 -0.486098 1 Sb dyy 33 -0.486098 1 Sb dzz - 4 -0.401736 1 Sb s 3 -0.344013 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.576518D-01 - MO Center= 8.7D-15, 2.6D-14, -7.3D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.266754 1 Sb pz 18 1.112410 1 Sb pz - 20 -0.451214 1 Sb py 17 -0.396237 1 Sb py - 15 -0.372995 1 Sb pz 12 0.160989 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.576518D-01 - MO Center= -3.1D-15, 3.2D-15, 2.3D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.190362 1 Sb py 17 1.045326 1 Sb py - 19 -0.516725 1 Sb px 16 -0.453766 1 Sb px - 21 0.373589 1 Sb pz 14 -0.350502 1 Sb py - 18 0.328070 1 Sb pz 13 0.152149 1 Sb px - 11 0.151280 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.576518D-01 - MO Center= -5.0D-13, -1.7D-13, -1.2D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.241473 1 Sb px 16 1.090210 1 Sb px - 20 0.450532 1 Sb py 17 0.395638 1 Sb py - 13 -0.365551 1 Sb px 21 0.281603 1 Sb pz - 18 0.247292 1 Sb pz 10 0.157776 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.557764D-01 - MO Center= 2.9D-15, 1.1D-14, -4.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.801376 1 Sb dxy 29 -0.580041 1 Sb dxy - 23 0.194540 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.557764D-01 - MO Center= -1.9D-16, 4.3D-16, 9.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.779344 1 Sb dxz 30 -0.572947 1 Sb dxz - 38 0.298462 1 Sb dyz 24 0.192161 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.557764D-01 - MO Center= 5.8D-16, -4.2D-17, -3.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.779256 1 Sb dyz 32 -0.572919 1 Sb dyz - 36 -0.293685 1 Sb dxz 26 0.192151 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.557764D-01 - MO Center= 2.1D-15, -1.0D-14, 1.4D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.930381 1 Sb dyy 39 -0.873040 1 Sb dzz - 31 -0.299582 1 Sb dyy 33 0.281118 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 2.557764D-01 - MO Center= 1.0D-14, -5.3D-16, -4.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.041206 1 Sb dxx 39 -0.570261 1 Sb dzz - 37 -0.470944 1 Sb dyy 28 -0.335267 1 Sb dxx - 33 0.183624 1 Sb dzz 31 0.151644 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.819874D-01 - MO Center= -3.1D-15, -2.2D-16, -7.6D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.805209 1 Sb s 34 -2.615707 1 Sb dxx - 37 -2.615707 1 Sb dyy 39 -2.615707 1 Sb dzz - 28 -1.065136 1 Sb dxx 31 -1.065136 1 Sb dyy - 33 -1.065136 1 Sb dzz 5 0.784600 1 Sb s - 4 -0.545895 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.997585D+01 - MO Center= -3.8D-16, 9.9D-17, 9.7D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.976176 1 Sb dzz 22 -0.645675 1 Sb dxx - 25 -0.330501 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.514625D+00 - MO Center= 1.7D-16, 1.1D-16, 6.3D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.189348 1 Sb s 3 0.698248 1 Sb s - 2 -0.262732 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.017162D+00 - MO Center= 1.6D-16, -2.6D-16, 3.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.007124 1 Sb px 10 -0.595364 1 Sb px - 15 -0.550999 1 Sb pz 12 0.325725 1 Sb pz - 14 -0.233145 1 Sb py 7 -0.174213 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-4.017162D+00 - MO Center= -1.5D-16, -6.1D-16, 1.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.078766 1 Sb py 11 -0.637716 1 Sb py - 13 0.384499 1 Sb px 15 0.246332 1 Sb pz - 10 -0.227298 1 Sb px 8 -0.186606 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.017162D+00 - MO Center= 5.5D-17, 4.3D-16, -1.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.003980 1 Sb pz 12 -0.593506 1 Sb pz - 13 0.458385 1 Sb px 14 -0.392635 1 Sb py - 10 -0.270976 1 Sb px 11 0.232107 1 Sb py - 9 -0.173669 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.483557D+00 - MO Center= 4.6D-16, 9.5D-17, 6.3D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.821665 1 Sb dxy 23 -0.669207 1 Sb dxy - 32 0.223266 1 Sb dyz 30 0.191458 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.483557D+00 - MO Center= 5.6D-16, 7.2D-17, -3.4D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.817587 1 Sb dxz 24 -0.667708 1 Sb dxz - 29 -0.218226 1 Sb dxy 32 0.213237 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.483557D+00 - MO Center= -7.1D-18, 3.5D-17, 1.6D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.819234 1 Sb dyz 26 -0.668313 1 Sb dyz - 30 -0.237112 1 Sb dxz 29 -0.198058 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.483557D+00 - MO Center= 1.2D-16, 8.6D-17, 5.1D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.063089 1 Sb dyy 33 -0.574628 1 Sb dzz - 28 -0.488462 1 Sb dxx 25 -0.390536 1 Sb dyy - 27 0.211095 1 Sb dzz 22 0.179441 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.483557D+00 - MO Center= -2.4D-16, -5.9D-18, 8.8D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.946795 1 Sb dxx 33 -0.895941 1 Sb dzz - 22 -0.347814 1 Sb dxx 27 0.329133 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-4.493299D-01 - MO Center= 9.9D-16, 1.7D-15, 5.6D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.637390 1 Sb s 4 0.538651 1 Sb s - 6 0.495446 1 Sb s 3 0.236395 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-8.176841D-02 - MO Center= 1.5D-14, 9.9D-15, 2.4D-14, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.571450 1 Sb pz 17 0.435957 1 Sb py - 21 -0.337273 1 Sb pz 15 -0.305193 1 Sb pz - 20 -0.257304 1 Sb py 14 -0.232830 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-8.176841D-02 - MO Center= -3.9D-15, 6.5D-15, 8.1D-16, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.594376 1 Sb px 19 -0.350804 1 Sb px - 13 -0.317437 1 Sb px 18 -0.299324 1 Sb pz - 17 0.283117 1 Sb py 21 0.176663 1 Sb pz - 20 -0.167097 1 Sb py 15 0.159859 1 Sb pz - 14 -0.151204 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-8.176841D-02 - MO Center= 6.1D-15, 3.1D-15, 6.4D-15, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.502811 1 Sb py 16 -0.404142 1 Sb px - 18 -0.326929 1 Sb pz 20 -0.296762 1 Sb py - 14 -0.268535 1 Sb py 19 0.238527 1 Sb px - 13 0.215839 1 Sb px 21 0.192955 1 Sb pz - 15 0.174602 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.434083D-01 - MO Center= -3.4D-15, 7.5D-16, 6.6D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.128776 1 Sb s 5 -1.886335 1 Sb s - 34 -1.294980 1 Sb dxx 37 -1.294980 1 Sb dyy - 39 -1.294980 1 Sb dzz 28 -0.520536 1 Sb dxx - 31 -0.520536 1 Sb dyy 33 -0.520536 1 Sb dzz - 4 -0.440717 1 Sb s 3 -0.347544 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.921064D-01 - MO Center= -3.3D-15, 1.7D-14, -6.5D-14, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.265373 1 Sb pz 21 1.263809 1 Sb pz - 15 -0.444730 1 Sb pz 17 -0.304396 1 Sb py - 20 -0.304019 1 Sb py 12 0.193128 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.921064D-01 - MO Center= 5.4D-16, -3.3D-14, -9.4D-15, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.148571 1 Sb py 20 1.147151 1 Sb py - 16 -0.533644 1 Sb px 19 -0.532984 1 Sb px - 14 -0.403679 1 Sb py 18 0.310509 1 Sb pz - 21 0.310126 1 Sb pz 13 0.187556 1 Sb px - 11 0.175301 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.921064D-01 - MO Center= -6.2D-15, -5.0D-16, -1.6D-15, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.187034 1 Sb px 19 1.185567 1 Sb px - 17 0.537155 1 Sb py 20 0.536491 1 Sb py - 13 -0.417197 1 Sb px 14 -0.188789 1 Sb py - 10 0.181172 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.249620D-01 - MO Center= -2.4D-16, -5.3D-16, 4.2D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.795118 1 Sb dxy 29 -0.560631 1 Sb dxy - 23 0.187428 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 3.249620D-01 - MO Center= -1.0D-14, 2.0D-15, -1.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.766386 1 Sb dxz 30 -0.551657 1 Sb dxz - 38 -0.362430 1 Sb dyz 24 0.184428 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 3.249620D-01 - MO Center= -5.7D-15, -2.1D-14, -1.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.763510 1 Sb dyz 32 -0.550759 1 Sb dyz - 36 0.351412 1 Sb dxz 26 0.184128 1 Sb dyz - 35 0.170386 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.249620D-01 - MO Center= -1.4D-15, 5.4D-15, -2.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.999731 1 Sb dzz 37 -0.757027 1 Sb dyy - 33 -0.312225 1 Sb dzz 34 -0.242704 1 Sb dxx - 31 0.236426 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 3.249620D-01 - MO Center= 1.1D-14, 9.1D-15, 8.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.014227 1 Sb dxx 37 -0.717229 1 Sb dyy - 28 -0.316752 1 Sb dxx 39 -0.296998 1 Sb dzz - 31 0.223997 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 8.147598D-01 - MO Center= 1.8D-16, 6.6D-16, 5.6D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.701493 1 Sb s 34 -2.591274 1 Sb dxx - 37 -2.591274 1 Sb dyy 39 -2.591274 1 Sb dzz - 28 -1.056138 1 Sb dxx 31 -1.056138 1 Sb dyy - 33 -1.056138 1 Sb dzz 5 0.815927 1 Sb s - 4 -0.544129 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 5 3 6 8 9 7 10 - overlap 1.000 1.000 0.761 0.642 0.794 1.000 0.710 0.985 0.720 0.884 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 15 16 17 18 19 20 - overlap 0.859 0.952 0.750 0.959 1.000 0.844 0.999 0.844 0.992 0.994 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.983 0.995 0.998 1.000 0.833 0.870 0.722 1.000 0.972 0.988 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 32 33 34 35 36 37 38 39 - overlap 0.973 0.991 0.933 0.925 0.958 0.958 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7507 (Exact = 3.7500) - - - Task times cpu: 21.3s wall: 21.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) - 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1795.9 - Time prior to 1st pass: 1795.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6316.5088764599 -6.32D+03 1.14D-02 1.21D+00 1799.3 - 1.57D-02 1.20D+00 - d= 0,ls=0.0,diis 2 -6316.5118626782 -2.99D-03 2.04D-03 1.28D-03 1802.6 - 2.93D-03 1.86D-03 - d= 0,ls=0.0,diis 3 -6316.5164400962 -4.58D-03 6.93D-04 1.47D-04 1806.0 - 8.31D-04 1.26D-04 - d= 0,ls=0.0,diis 4 -6316.5143521317 2.09D-03 2.37D-04 6.86D-06 1809.3 - 2.95D-04 3.97D-06 - d= 0,ls=0.0,diis 5 -6316.5149947998 -6.43D-04 3.84D-05 2.96D-07 1812.6 - 9.29D-05 2.82D-07 - Resetting Diis - d= 0,ls=0.0,diis 6 -6316.5148702905 1.25D-04 3.64D-06 1.55D-09 1816.0 - 5.07D-06 3.04D-10 - d= 0,ls=0.0,diis 7 -6316.5148772086 -6.92D-06 1.01D-07 1.01D-12 1819.3 - 3.77D-08 2.96D-13 - d= 0,ls=0.0,diis 8 -6316.5148772434 -3.49D-08 7.93D-09 2.36D-14 1822.6 - 2.49D-08 5.19D-14 - - - Total DFT energy = -6316.514877243441 - One electron energy = -8687.336301397656 - Coulomb energy = 2538.086485163458 - Exchange-Corr. energy = -167.265061009244 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000116618 - - Total iterative time = 26.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.910692D+01 - MO Center= 8.5D-17, -3.0D-16, 5.4D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.985583 1 Sb dzz 22 -0.512455 1 Sb dxx - 25 -0.473128 1 Sb dyy 23 -0.173682 1 Sb dxy - - Vector 15 Occ=1.000000D+00 E=-4.905288D+00 - MO Center= 3.9D-16, 7.4D-16, -4.3D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.189241 1 Sb s 3 0.694425 1 Sb s - 2 -0.265193 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.500983D+00 - MO Center= -9.7D-17, 4.3D-16, 1.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.984966 1 Sb pz 13 -0.615532 1 Sb px - 12 -0.584962 1 Sb pz 10 0.365559 1 Sb px - 9 -0.171536 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.500983D+00 - MO Center= -1.4D-16, 1.7D-16, -5.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.979569 1 Sb px 15 0.625228 1 Sb pz - 10 -0.581757 1 Sb px 12 -0.371317 1 Sb pz - 7 -0.170596 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.500983D+00 - MO Center= 3.8D-16, -6.6D-16, -4.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.156226 1 Sb py 11 -0.686672 1 Sb py - 8 -0.201362 1 Sb py 13 -0.155594 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.158444D+00 - MO Center= 3.7D-16, 1.3D-17, -6.5D-16, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.819840 1 Sb dxz 24 -0.672369 1 Sb dxz - 32 0.152873 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.158444D+00 - MO Center= -2.1D-16, 1.0D-16, -7.5D-19, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 -0.901051 1 Sb dyy 28 0.854479 1 Sb dxx - 29 0.495696 1 Sb dxy 25 0.332908 1 Sb dyy - 22 -0.315701 1 Sb dxx 23 -0.183143 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.158444D+00 - MO Center= -4.2D-16, 7.9D-16, -4.0D-17, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.753322 1 Sb dxy 23 -0.647793 1 Sb dxy - 28 -0.258198 1 Sb dxx 31 0.241769 1 Sb dyy - - Vector 22 Occ=1.000000D+00 E=-1.158444D+00 - MO Center= 3.5D-16, 1.8D-16, 6.7D-16, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.043071 1 Sb dzz 28 -0.558293 1 Sb dxx - 31 -0.484778 1 Sb dyy 27 -0.385379 1 Sb dzz - 32 0.251898 1 Sb dyz 22 0.206270 1 Sb dxx - 25 0.179109 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.158444D+00 - MO Center= -1.1D-16, 8.0D-16, -8.4D-16, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.799417 1 Sb dyz 26 -0.664823 1 Sb dyz - - Vector 24 Occ=1.000000D+00 E=-4.202625D-01 - MO Center= 4.3D-15, 1.6D-14, -1.2D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.625476 1 Sb s 4 0.471127 1 Sb s - 6 0.428382 1 Sb s 3 0.227218 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.768157D-01 - MO Center= -2.4D-14, -8.1D-15, 6.6D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.808356 1 Sb pz 15 -0.418659 1 Sb pz - 21 -0.310248 1 Sb pz 12 0.190517 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-1.768157D-01 - MO Center= 4.9D-15, 1.5D-15, -1.2D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.762408 1 Sb py 14 -0.394863 1 Sb py - 20 -0.292613 1 Sb py 16 0.282434 1 Sb px - 11 0.179688 1 Sb py 18 0.158458 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-1.768157D-01 - MO Center= 8.8D-15, 9.0D-15, -7.0D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.766376 1 Sb px 13 -0.396918 1 Sb px - 17 -0.302019 1 Sb py 19 -0.294136 1 Sb px - 10 0.180623 1 Sb px 14 0.156420 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 9.308325D-02 - MO Center= 1.3D-13, 1.0D-13, -3.1D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.940967 1 Sb s 5 -1.943144 1 Sb s - 34 -1.210780 1 Sb dxx 37 -1.210780 1 Sb dyy - 39 -1.210780 1 Sb dzz 28 -0.460436 1 Sb dxx - 31 -0.460436 1 Sb dyy 33 -0.460436 1 Sb dzz - 4 -0.382793 1 Sb s 3 -0.348638 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.289058D-01 - MO Center= -7.2D-14, 9.1D-14, 2.0D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.164013 1 Sb pz 18 1.082551 1 Sb pz - 20 0.588938 1 Sb py 17 0.547722 1 Sb py - 15 -0.375069 1 Sb pz 19 -0.274865 1 Sb px - 16 -0.255629 1 Sb px 14 -0.189768 1 Sb py - 12 0.163640 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.289058D-01 - MO Center= -6.5D-14, -2.1D-13, 9.4D-14, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.186827 1 Sb py 17 1.103769 1 Sb py - 21 -0.530841 1 Sb pz 18 -0.493690 1 Sb pz - 14 -0.382420 1 Sb py 19 0.294917 1 Sb px - 16 0.274278 1 Sb px 15 0.171048 1 Sb pz - 11 0.166847 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.289058D-01 - MO Center= -5.5D-14, -1.4D-14, -1.2D-14, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.270748 1 Sb px 16 1.181816 1 Sb px - 13 -0.409461 1 Sb px 21 0.374977 1 Sb pz - 18 0.348735 1 Sb pz 10 0.178645 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.064630D-01 - MO Center= 1.5D-14, -2.1D-15, 3.5D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.991139 1 Sb dzz 34 -0.698294 1 Sb dxx - 33 -0.340930 1 Sb dzz 35 0.294506 1 Sb dxy - 37 -0.292845 1 Sb dyy 28 0.240198 1 Sb dxx - 38 0.200745 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.064630D-01 - MO Center= 2.0D-14, 9.4D-15, 1.7D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.549412 1 Sb dxz 35 0.778145 1 Sb dxy - 30 -0.532964 1 Sb dxz 29 -0.267665 1 Sb dxy - 37 -0.247250 1 Sb dyy 38 0.207003 1 Sb dyz - 34 0.203771 1 Sb dxx 24 0.180636 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.064630D-01 - MO Center= -3.7D-15, 9.9D-15, 1.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.350306 1 Sb dyz 35 -1.013617 1 Sb dxy - 32 -0.464476 1 Sb dyz 29 0.348662 1 Sb dxy - 37 -0.347712 1 Sb dyy 34 0.250067 1 Sb dxx - 26 0.157424 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.064630D-01 - MO Center= 1.0D-14, -1.9D-14, 1.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.143658 1 Sb dyz 35 1.106628 1 Sb dxy - 36 -0.558547 1 Sb dxz 32 -0.393394 1 Sb dyz - 29 -0.380656 1 Sb dxy 37 0.354584 1 Sb dyy - 39 -0.272666 1 Sb dzz 30 0.192128 1 Sb dxz - - Vector 36 Occ=0.000000D+00 E= 2.064630D-01 - MO Center= 3.4D-14, 1.5D-14, -1.5D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.832177 1 Sb dyy 36 0.710208 1 Sb dxz - 34 -0.698328 1 Sb dxx 35 -0.560215 1 Sb dxy - 31 -0.286251 1 Sb dyy 30 -0.244296 1 Sb dxz - 28 0.240209 1 Sb dxx 38 0.209045 1 Sb dyz - 29 0.192702 1 Sb dxy - - Vector 37 Occ=0.000000D+00 E= 7.245451D-01 - MO Center= -4.9D-15, 2.1D-16, 1.4D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.853645 1 Sb s 34 -2.623974 1 Sb dxx - 37 -2.623974 1 Sb dyy 39 -2.623974 1 Sb dzz - 28 -1.064427 1 Sb dxx 31 -1.064427 1 Sb dyy - 33 -1.064427 1 Sb dzz 5 0.775682 1 Sb s - 4 -0.527769 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.910517D+01 - MO Center= 2.9D-16, -2.6D-17, -2.2D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.958966 1 Sb dzz 22 -0.688681 1 Sb dxx - 25 -0.270285 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-4.900246D+00 - MO Center= 5.3D-16, 6.8D-16, -7.3D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.180337 1 Sb s 3 0.694338 1 Sb s - 2 -0.265387 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.493952D+00 - MO Center= -3.0D-16, 4.3D-16, -6.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.094472 1 Sb pz 12 -0.649525 1 Sb pz - 13 -0.413332 1 Sb px 10 0.245296 1 Sb px - 9 -0.190440 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.493952D+00 - MO Center= 1.0D-15, 4.0D-16, -1.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.095063 1 Sb px 10 -0.649876 1 Sb px - 15 0.412916 1 Sb pz 12 -0.245049 1 Sb pz - 7 -0.190543 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.493952D+00 - MO Center= 2.3D-16, -3.3D-16, -2.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.169762 1 Sb py 11 -0.694207 1 Sb py - 8 -0.203541 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.136206D+00 - MO Center= -2.9D-16, 3.8D-18, -2.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.823285 1 Sb dxz 24 -0.673108 1 Sb dxz - 32 0.171844 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.136206D+00 - MO Center= 1.8D-16, -2.7D-16, 8.0D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.830911 1 Sb dxy 23 -0.675923 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.136206D+00 - MO Center= -7.1D-16, -2.6D-16, -1.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.983690 1 Sb dyy 28 -0.810927 1 Sb dxx - 25 -0.363152 1 Sb dyy 22 0.299372 1 Sb dxx - 33 -0.172764 1 Sb dzz 32 -0.168904 1 Sb dyz - 29 0.164434 1 Sb dxy 30 -0.155838 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.136206D+00 - MO Center= 3.6D-17, -1.1D-16, 1.3D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.045572 1 Sb dzz 28 -0.681292 1 Sb dxx - 27 -0.385997 1 Sb dzz 31 -0.364280 1 Sb dyy - 22 0.251515 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.136206D+00 - MO Center= -1.0D-17, 1.3D-16, -2.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.823781 1 Sb dyz 26 -0.673291 1 Sb dyz - 30 -0.187609 1 Sb dxz - - Vector 24 Occ=1.000000D+00 E=-2.490539D-01 - MO Center= 1.1D-14, 8.6D-15, -1.5D-14, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.835115 1 Sb s 4 0.572137 1 Sb s - 5 0.521095 1 Sb s 3 0.224696 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-2.071323D-02 - MO Center= 1.1D-14, -1.3D-14, 6.0D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.568537 1 Sb py 17 -0.503375 1 Sb py - 14 0.300838 1 Sb py 21 0.202501 1 Sb pz - 18 -0.179292 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-2.071323D-02 - MO Center= 4.9D-15, 1.4D-15, -8.9D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.532364 1 Sb pz 18 -0.471348 1 Sb pz - 15 0.281697 1 Sb pz 19 0.205599 1 Sb px - 20 -0.197601 1 Sb py 16 -0.182035 1 Sb px - 17 0.174953 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-2.071323D-02 - MO Center= -1.0D-14, 7.6D-15, -2.6D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.567424 1 Sb px 16 -0.502390 1 Sb px - 13 0.300249 1 Sb px 21 -0.200774 1 Sb pz - 18 0.177763 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.495390D-01 - MO Center= 9.4D-14, 7.3D-14, -2.0D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.286595 1 Sb s 5 -1.857890 1 Sb s - 34 -1.384168 1 Sb dxx 37 -1.384168 1 Sb dyy - 39 -1.384168 1 Sb dzz 28 -0.592336 1 Sb dxx - 31 -0.592336 1 Sb dyy 33 -0.592336 1 Sb dzz - 4 -0.557938 1 Sb s 3 -0.365091 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.025825D-01 - MO Center= -5.5D-15, -3.8D-14, -3.2D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.051602 1 Sb py 20 0.929489 1 Sb py - 18 0.898490 1 Sb pz 21 0.794156 1 Sb pz - 14 -0.384540 1 Sb py 15 -0.328552 1 Sb pz - 11 0.168557 1 Sb py 16 0.156098 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.025825D-01 - MO Center= 1.6D-15, -4.5D-14, 5.3D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.055771 1 Sb pz 21 0.933174 1 Sb pz - 17 -0.906601 1 Sb py 20 -0.801326 1 Sb py - 15 -0.386065 1 Sb pz 14 0.331518 1 Sb py - 12 0.169225 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 2.025825D-01 - MO Center= -6.8D-14, 2.9D-15, 4.0D-15, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.382827 1 Sb px 19 1.222252 1 Sb px - 13 -0.505660 1 Sb px 10 0.221647 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.915514D-01 - MO Center= 1.3D-14, 1.0D-14, 1.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.899413 1 Sb dzz 34 -0.672310 1 Sb dxx - 35 -0.591293 1 Sb dxy 38 -0.495016 1 Sb dyz - 33 -0.287514 1 Sb dzz 37 -0.227103 1 Sb dyy - 28 0.214917 1 Sb dxx 36 0.206704 1 Sb dxz - 29 0.189018 1 Sb dxy 32 0.158241 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 3.915514D-01 - MO Center= -4.1D-16, -5.3D-16, 5.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.767624 1 Sb dxz 30 -0.565054 1 Sb dxz - 24 0.190195 1 Sb dxz 39 -0.180428 1 Sb dzz - 37 0.161367 1 Sb dyy - - Vector 34 Occ=0.000000D+00 E= 3.915514D-01 - MO Center= -2.6D-16, -4.2D-15, 2.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.093109 1 Sb dyz 37 -0.808019 1 Sb dyy - 34 0.447096 1 Sb dxx 39 0.360923 1 Sb dzz - 32 -0.349433 1 Sb dyz 36 0.299457 1 Sb dxz - 31 0.258298 1 Sb dyy - - Vector 35 Occ=0.000000D+00 E= 3.915514D-01 - MO Center= -6.0D-16, -8.6D-15, -4.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.342206 1 Sb dyz 34 -0.616466 1 Sb dxx - 37 0.588334 1 Sb dyy 32 -0.429061 1 Sb dyz - 28 0.197065 1 Sb dxx 31 -0.188072 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 3.915514D-01 - MO Center= -2.6D-14, -1.9D-16, 1.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.701186 1 Sb dxy 29 -0.543816 1 Sb dxy - 39 0.339005 1 Sb dzz 34 -0.234923 1 Sb dxx - 23 0.183046 1 Sb dxy - - Vector 37 Occ=0.000000D+00 E= 8.444741D-01 - MO Center= -2.2D-14, 7.4D-15, 3.7D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.512608 1 Sb s 34 -2.536883 1 Sb dxx - 37 -2.536883 1 Sb dyy 39 -2.536883 1 Sb dzz - 28 -1.002529 1 Sb dxx 31 -1.002529 1 Sb dyy - 33 -1.002529 1 Sb dzz 5 0.832175 1 Sb s - 4 -0.471396 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 8 9 7 10 - overlap 1.000 1.000 0.971 0.971 0.998 1.000 0.764 0.869 0.641 0.719 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 21 - overlap 0.912 0.658 0.956 0.957 1.000 0.978 0.972 0.990 0.996 0.922 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 26 25 27 28 29 30 - overlap 0.932 0.986 0.992 0.998 0.829 0.920 0.785 0.998 0.853 0.855 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 32 33 34 35 35 37 38 39 - overlap 0.907 0.783 0.809 0.762 0.594 0.666 0.997 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7565 (Exact = 3.7500) - - - Task times cpu: 28.5s wall: 28.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBE (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1824.5 - Time prior to 1st pass: 1824.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6314.6622811243 -6.31D+03 1.96D-02 8.46D-01 1827.6 - 9.07D-03 8.45D-01 - d= 0,ls=0.0,diis 2 -6314.6794259115 -1.71D-02 8.75D-03 4.63D-03 1830.8 - 4.99D-03 2.62D-03 - d= 0,ls=0.0,diis 3 -6314.6815834997 -2.16D-03 3.02D-03 2.04D-03 1833.9 - 1.84D-03 1.47D-03 - d= 0,ls=0.0,diis 4 -6314.6827581700 -1.17D-03 1.67D-04 2.84D-06 1837.1 - 8.10D-05 1.32D-06 - d= 0,ls=0.0,diis 5 -6314.6827606313 -2.46D-06 6.44D-06 4.93D-09 1840.2 - 4.87D-06 2.10D-09 - d= 0,ls=0.0,diis 6 -6314.6827606356 -4.38D-09 8.77D-08 5.15D-13 1843.4 - 5.32D-08 1.20D-13 - - - Total DFT energy = -6314.682760635635 - One electron energy = -8692.265187517705 - Coulomb energy = 2543.156126700544 - Exchange-Corr. energy = -165.573699818473 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000071939 - - Total iterative time = 18.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.926625D+01 - MO Center= 7.0D-16, 2.0D-17, 1.3D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.960273 1 Sb dxx 27 -0.662211 1 Sb dzz - 25 -0.298063 1 Sb dyy 26 -0.168013 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-5.077150D+00 - MO Center= 1.0D-15, -5.1D-16, -2.8D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.194292 1 Sb s 3 0.696103 1 Sb s - 2 -0.265370 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.667458D+00 - MO Center= 4.5D-16, -1.9D-16, 1.4D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.168330 1 Sb pz 12 -0.692957 1 Sb pz - 9 -0.203097 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.667458D+00 - MO Center= 2.1D-16, 1.2D-16, -4.4D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.155102 1 Sb px 10 -0.685111 1 Sb px - 7 -0.200798 1 Sb px 14 0.187082 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.667458D+00 - MO Center= 1.4D-16, 1.9D-16, -1.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.153497 1 Sb py 11 -0.684159 1 Sb py - 8 -0.200519 1 Sb py 13 -0.188780 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.304425D+00 - MO Center= -1.2D-16, -1.3D-16, 1.9D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.422097 1 Sb dxz 32 -1.158560 1 Sb dyz - 24 -0.525194 1 Sb dxz 26 0.427868 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.304425D+00 - MO Center= -1.1D-16, -3.3D-17, 8.4D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.832641 1 Sb dxy 23 -0.676812 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.304425D+00 - MO Center= -8.8D-17, -1.2D-16, -6.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.419390 1 Sb dyz 30 1.162644 1 Sb dxz - 26 -0.524194 1 Sb dyz 24 -0.429376 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.304425D+00 - MO Center= -1.7D-16, 4.2D-16, -8.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.035905 1 Sb dyy 28 -0.716029 1 Sb dxx - 25 -0.382570 1 Sb dyy 33 -0.319876 1 Sb dzz - 22 0.264437 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.304425D+00 - MO Center= 3.2D-16, -7.6D-18, 5.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.010834 1 Sb dzz 28 -0.782246 1 Sb dxx - 27 -0.373311 1 Sb dzz 22 0.288891 1 Sb dxx - 31 -0.228588 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-4.608139D-01 - MO Center= 2.2D-14, -1.1D-14, 3.7D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.678475 1 Sb s 4 0.522637 1 Sb s - 6 0.386168 1 Sb s 3 0.240833 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.032495D-01 - MO Center= 2.1D-14, -6.9D-14, -5.3D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.869574 1 Sb pz 15 -0.434538 1 Sb pz - 21 -0.243819 1 Sb pz 12 0.196508 1 Sb pz - 16 0.172392 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-2.032495D-01 - MO Center= -1.4D-14, -1.4D-15, 5.7D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.867948 1 Sb px 13 -0.433725 1 Sb px - 19 -0.243363 1 Sb px 10 0.196141 1 Sb px - 18 -0.180065 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-2.032495D-01 - MO Center= 1.5D-14, 1.7D-14, 2.0D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.882533 1 Sb py 14 -0.441014 1 Sb py - 20 -0.247452 1 Sb py 11 0.199437 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 7.336967D-02 - MO Center= 2.1D-13, -5.4D-14, -3.6D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.878595 1 Sb s 5 -1.910537 1 Sb s - 34 -1.178576 1 Sb dxx 37 -1.178576 1 Sb dyy - 39 -1.178576 1 Sb dzz 28 -0.472070 1 Sb dxx - 31 -0.472070 1 Sb dyy 33 -0.472070 1 Sb dzz - 4 -0.405901 1 Sb s 3 -0.344267 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.081524D-01 - MO Center= -4.5D-16, -2.4D-14, -1.9D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.322645 1 Sb pz 18 1.173938 1 Sb pz - 15 -0.396060 1 Sb pz 19 0.251742 1 Sb px - 16 0.223439 1 Sb px 12 0.171742 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.081524D-01 - MO Center= -4.1D-14, -7.1D-14, 1.9D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.099202 1 Sb py 17 0.975617 1 Sb py - 19 0.755713 1 Sb px 16 0.670747 1 Sb px - 14 -0.329151 1 Sb py 13 -0.226295 1 Sb px - 21 -0.191638 1 Sb pz 18 -0.170092 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.081524D-01 - MO Center= -1.7D-13, 1.3D-13, 1.7D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.087012 1 Sb px 16 0.964798 1 Sb px - 20 -0.777509 1 Sb py 17 -0.690092 1 Sb py - 13 -0.325501 1 Sb px 14 0.232821 1 Sb py - 21 -0.173082 1 Sb pz 18 -0.153622 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 1.872467D-01 - MO Center= -6.6D-15, -3.0D-15, -9.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.979534 1 Sb dyy 34 -0.708652 1 Sb dxx - 38 0.370823 1 Sb dyz 31 -0.319567 1 Sb dyy - 39 -0.270883 1 Sb dzz 28 0.231193 1 Sb dxx - 36 0.170063 1 Sb dxz 35 0.158420 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 1.872467D-01 - MO Center= -5.3D-15, -1.1D-15, -6.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.731594 1 Sb dxz 30 -0.564921 1 Sb dxz - 38 0.411510 1 Sb dyz 24 0.190546 1 Sb dxz - 35 -0.180129 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 1.872467D-01 - MO Center= -2.3D-14, 8.8D-14, 3.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.698400 1 Sb dyz 32 -0.554092 1 Sb dyz - 36 -0.472809 1 Sb dxz 35 -0.240446 1 Sb dxy - 26 0.186893 1 Sb dyz 37 -0.177953 1 Sb dyy - 30 0.154251 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 1.872467D-01 - MO Center= -1.0D-14, 6.5D-16, -7.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.748939 1 Sb dxy 29 -0.570580 1 Sb dxy - 38 0.254674 1 Sb dyz 34 0.205142 1 Sb dxx - 23 0.192455 1 Sb dxy - - Vector 36 Occ=0.000000D+00 E= 1.872467D-01 - MO Center= -2.0D-15, 4.5D-16, 1.9D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.991556 1 Sb dzz 34 -0.729655 1 Sb dxx - 33 -0.323489 1 Sb dzz 35 0.295781 1 Sb dxy - 37 -0.261901 1 Sb dyy 28 0.238045 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 6.945711D-01 - MO Center= 9.7D-16, -1.9D-15, 1.3D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.882992 1 Sb s 34 -2.620292 1 Sb dxx - 37 -2.620292 1 Sb dyy 39 -2.620292 1 Sb dzz - 28 -1.007888 1 Sb dxx 31 -1.007888 1 Sb dyy - 33 -1.007888 1 Sb dzz 5 0.677436 1 Sb s - 4 -0.436241 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.926402D+01 - MO Center= 1.5D-17, 3.9D-16, 1.3D-18, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.991134 1 Sb dyy 22 -0.535804 1 Sb dxx - 27 -0.455330 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.071874D+00 - MO Center= 1.5D-15, -1.7D-16, -5.1D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.188980 1 Sb s 3 0.695660 1 Sb s - 2 -0.265373 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.661826D+00 - MO Center= 6.4D-16, -1.4D-16, 4.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.138858 1 Sb pz 12 -0.675299 1 Sb pz - 14 -0.272455 1 Sb py 9 -0.197909 1 Sb pz - 11 0.161555 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.661826D+00 - MO Center= -7.9D-16, -2.2D-16, -3.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.166566 1 Sb px 10 -0.691729 1 Sb px - 7 -0.202724 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.661826D+00 - MO Center= 7.1D-16, 2.6D-16, 2.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.135943 1 Sb py 11 -0.673570 1 Sb py - 15 0.268316 1 Sb pz 8 -0.197402 1 Sb py - 12 -0.159101 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.294136D+00 - MO Center= 2.2D-16, -8.0D-17, -4.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.693372 1 Sb dyz 26 -0.625168 1 Sb dyz - 29 -0.604112 1 Sb dxy 30 -0.355944 1 Sb dxz - 23 0.223029 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.294136D+00 - MO Center= -8.9D-16, -4.7D-16, -1.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.319762 1 Sb dxy 30 1.081053 1 Sb dxz - 32 0.693783 1 Sb dyz 23 -0.487237 1 Sb dxy - 24 -0.399109 1 Sb dxz 26 -0.256134 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.294136D+00 - MO Center= -3.8D-16, -1.4D-16, 1.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.448324 1 Sb dxz 29 -1.134000 1 Sb dxy - 24 -0.534700 1 Sb dxz 23 0.418656 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.294136D+00 - MO Center= -3.0D-16, -1.7D-16, 3.2D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.035588 1 Sb dyy 28 -0.725218 1 Sb dxx - 25 -0.382324 1 Sb dyy 33 -0.310370 1 Sb dzz - 22 0.267740 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.294136D+00 - MO Center= -4.9D-16, -1.2D-16, -3.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.011370 1 Sb dzz 28 -0.776249 1 Sb dxx - 27 -0.373383 1 Sb dzz 22 0.286580 1 Sb dxx - 31 -0.235121 1 Sb dyy 32 0.175394 1 Sb dyz - - Vector 24 Occ=1.000000D+00 E=-3.928210D-01 - MO Center= 1.9D-14, -1.2D-14, 2.7D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.658215 1 Sb s 4 0.574867 1 Sb s - 6 0.467063 1 Sb s 3 0.244957 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.330254D-01 - MO Center= 1.3D-14, 1.8D-14, 2.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.842278 1 Sb pz 15 -0.425702 1 Sb pz - 21 -0.291697 1 Sb pz 12 0.192519 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-1.330254D-01 - MO Center= 2.7D-15, -8.4D-15, -2.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.842296 1 Sb px 13 -0.425711 1 Sb px - 19 -0.291703 1 Sb px 10 0.192523 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-1.330254D-01 - MO Center= 8.7D-15, 2.5D-14, 3.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.849999 1 Sb py 14 -0.429605 1 Sb py - 20 -0.294371 1 Sb py 11 0.194284 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.159786D-01 - MO Center= 8.7D-14, -1.2D-13, -3.2D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.919178 1 Sb s 5 -1.892178 1 Sb s - 34 -1.198736 1 Sb dxx 37 -1.198736 1 Sb dyy - 39 -1.198736 1 Sb dzz 28 -0.496044 1 Sb dxx - 31 -0.496044 1 Sb dyy 33 -0.496044 1 Sb dzz - 4 -0.441502 1 Sb s 3 -0.346935 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.529567D-01 - MO Center= -3.0D-14, 3.7D-14, 8.8D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.191042 1 Sb pz 18 1.090075 1 Sb pz - 19 -0.506683 1 Sb px 16 -0.463731 1 Sb px - 15 -0.371138 1 Sb pz 20 0.341207 1 Sb py - 17 0.312282 1 Sb py 12 0.161025 1 Sb pz - 13 0.157886 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.529567D-01 - MO Center= -6.7D-14, -3.1D-15, -3.0D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.232102 1 Sb px 16 1.127654 1 Sb px - 21 0.523109 1 Sb pz 18 0.478764 1 Sb pz - 13 -0.383932 1 Sb px 10 0.166576 1 Sb px - 15 -0.163005 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.529567D-01 - MO Center= 1.0D-14, 1.0D-13, -2.7D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.294332 1 Sb py 17 1.184609 1 Sb py - 14 -0.403324 1 Sb py 21 -0.315448 1 Sb pz - 18 -0.288707 1 Sb pz 11 0.174990 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 2.618611D-01 - MO Center= -1.1D-14, -4.5D-14, -1.8D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.561640 1 Sb dyz 37 0.515807 1 Sb dyy - 32 -0.496584 1 Sb dyz 39 -0.272395 1 Sb dzz - 34 -0.243412 1 Sb dxx 26 0.167069 1 Sb dyz - 31 -0.164021 1 Sb dyy - - Vector 33 Occ=0.000000D+00 E= 2.618611D-01 - MO Center= -1.0D-15, 3.1D-16, -6.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.977917 1 Sb dzz 38 0.599466 1 Sb dyz - 37 -0.569989 1 Sb dyy 34 -0.407928 1 Sb dxx - 33 -0.310967 1 Sb dzz 32 -0.190623 1 Sb dyz - 31 0.181250 1 Sb dyy - - Vector 34 Occ=0.000000D+00 E= 2.618611D-01 - MO Center= -1.4D-14, 1.4D-15, 3.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.794531 1 Sb dxz 30 -0.570641 1 Sb dxz - 24 0.191984 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.618611D-01 - MO Center= -2.0D-14, 2.6D-15, 1.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.886504 1 Sb dxx 37 -0.656437 1 Sb dyy - 38 0.657921 1 Sb dyz 35 -0.538032 1 Sb dxy - 28 -0.281898 1 Sb dxx 39 -0.230067 1 Sb dzz - 31 0.208739 1 Sb dyy 32 -0.209211 1 Sb dyz - 29 0.171088 1 Sb dxy - - Vector 36 Occ=0.000000D+00 E= 2.618611D-01 - MO Center= -5.0D-15, 4.7D-15, -8.9D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.718449 1 Sb dxy 29 -0.546447 1 Sb dxy - 34 0.273267 1 Sb dxx 37 -0.239725 1 Sb dyy - 23 0.183844 1 Sb dxy 38 0.161462 1 Sb dyz - - Vector 37 Occ=0.000000D+00 E= 7.487439D-01 - MO Center= 7.2D-15, -5.9D-15, -6.5D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.840273 1 Sb s 34 -2.607879 1 Sb dxx - 37 -2.607879 1 Sb dyy 39 -2.607879 1 Sb dzz - 28 -0.987552 1 Sb dxx 31 -0.987552 1 Sb dyy - 33 -0.987552 1 Sb dzz 5 0.661007 1 Sb s - 4 -0.411657 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 8 9 10 - overlap 1.000 1.000 0.985 0.953 0.967 1.000 0.832 0.789 0.950 0.883 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 16 17 18 19 20 - overlap 0.879 0.861 0.930 0.933 1.000 0.956 0.993 0.957 0.717 0.689 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 25 26 27 28 29 31 - overlap 0.701 0.999 0.997 1.000 0.942 0.939 0.992 1.000 0.813 0.876 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 35 34 32 36 33 37 38 39 - overlap 0.690 0.694 0.949 0.703 0.979 0.851 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7506 (Exact = 3.7500) - - - Task times cpu: 20.8s wall: 20.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 revPBE (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1845.2 - Time prior to 1st pass: 1845.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6314.8830913387 -6.31D+03 1.96D-02 7.57D-01 1848.4 - 8.76D-03 7.56D-01 - d= 0,ls=0.0,diis 2 -6314.9001501418 -1.71D-02 8.46D-03 4.54D-03 1851.6 - 5.34D-03 2.60D-03 - d= 0,ls=0.0,diis 3 -6314.9022282580 -2.08D-03 2.94D-03 1.96D-03 1854.7 - 1.93D-03 1.43D-03 - d= 0,ls=0.0,diis 4 -6314.9033509019 -1.12D-03 1.60D-04 2.50D-06 1857.9 - 8.67D-05 1.19D-06 - d= 0,ls=0.0,diis 5 -6314.9033531078 -2.21D-06 6.84D-06 6.51D-09 1861.0 - 5.71D-06 2.86D-09 - d= 0,ls=0.0,diis 6 -6314.9033531132 -5.42D-09 5.63D-08 5.96D-13 1864.1 - 4.13D-08 2.73D-13 - - - Total DFT energy = -6314.903353113201 - One electron energy = -8692.328791712260 - Coulomb energy = 2543.223451691861 - Exchange-Corr. energy = -165.798013092803 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000070936 - - Total iterative time = 18.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.926351D+01 - MO Center= 1.5D-16, 6.2D-20, 5.0D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.966857 1 Sb dzz 22 -0.677586 1 Sb dxx - 25 -0.289271 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.077305D+00 - MO Center= 2.3D-17, 3.1D-15, -9.9D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.192830 1 Sb s 3 0.695779 1 Sb s - 2 -0.265284 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.666785D+00 - MO Center= -2.9D-17, 1.5D-15, -3.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.157459 1 Sb pz 12 -0.686392 1 Sb pz - 9 -0.201162 1 Sb pz 14 0.171838 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.666785D+00 - MO Center= 3.7D-16, -2.8D-16, -1.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.867744 1 Sb px 14 -0.781063 1 Sb py - 10 -0.514586 1 Sb px 11 0.463183 1 Sb py - 7 -0.150811 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.666785D+00 - MO Center= -1.1D-15, -2.9D-16, -1.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.855043 1 Sb py 13 0.785022 1 Sb px - 11 -0.507054 1 Sb py 10 -0.465531 1 Sb px - 15 -0.152734 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.302891D+00 - MO Center= 9.2D-17, -1.2D-15, 3.4D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.831392 1 Sb dxy 23 -0.676234 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.302891D+00 - MO Center= 7.2D-16, -3.0D-16, 2.7D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.961023 1 Sb dyy 28 -0.863376 1 Sb dxx - 25 -0.354854 1 Sb dyy 22 0.318798 1 Sb dxx - - Vector 21 Occ=1.000000D+00 E=-1.302891D+00 - MO Center= -2.0D-16, -3.7D-16, -1.6D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.108032 1 Sb dyz 33 0.843266 1 Sb dzz - 28 -0.471643 1 Sb dxx 26 -0.409137 1 Sb dyz - 31 -0.371623 1 Sb dyy 27 -0.311372 1 Sb dzz - 22 0.174152 1 Sb dxx - - Vector 22 Occ=1.000000D+00 E=-1.302891D+00 - MO Center= 1.2D-15, -7.5D-16, 4.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.275857 1 Sb dxz 32 -1.028461 1 Sb dyz - 24 -0.471105 1 Sb dxz 33 0.471979 1 Sb dzz - 26 0.379755 1 Sb dyz 28 -0.302508 1 Sb dxx - 27 -0.174276 1 Sb dzz 31 -0.169470 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.302891D+00 - MO Center= -5.9D-16, -4.3D-16, 6.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.318923 1 Sb dxz 32 1.043287 1 Sb dyz - 24 -0.487007 1 Sb dxz 33 -0.425771 1 Sb dzz - 26 -0.385230 1 Sb dyz 28 0.245000 1 Sb dxx - 31 0.180771 1 Sb dyy 27 0.157214 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-4.593626D-01 - MO Center= 1.5D-15, 5.0D-14, -1.8D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.677250 1 Sb s 4 0.520315 1 Sb s - 6 0.376442 1 Sb s 3 0.240218 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.024054D-01 - MO Center= -4.4D-14, 3.9D-14, -1.5D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.773175 1 Sb pz 16 -0.405672 1 Sb px - 15 -0.386021 1 Sb pz 21 -0.214895 1 Sb pz - 13 0.202539 1 Sb px 17 -0.182123 1 Sb py - 12 0.174519 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-2.024054D-01 - MO Center= -1.8D-14, 7.2D-17, -1.8D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.656934 1 Sb py 16 0.456606 1 Sb px - 18 0.394316 1 Sb pz 14 -0.327986 1 Sb py - 13 -0.227969 1 Sb px 15 -0.196869 1 Sb pz - 20 -0.182587 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-2.024054D-01 - MO Center= 4.7D-14, 2.5D-14, -2.3D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.649983 1 Sb px 17 -0.575157 1 Sb py - 13 -0.324516 1 Sb px 14 0.287157 1 Sb py - 18 0.205556 1 Sb pz 19 -0.180655 1 Sb px - 20 0.159858 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 7.739346D-02 - MO Center= 2.1D-13, 6.2D-13, -1.4D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.871880 1 Sb s 5 -1.912339 1 Sb s - 34 -1.175615 1 Sb dxx 37 -1.175615 1 Sb dyy - 39 -1.175615 1 Sb dzz 28 -0.470171 1 Sb dxx - 31 -0.470171 1 Sb dyy 33 -0.470171 1 Sb dzz - 4 -0.404147 1 Sb s 3 -0.344221 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.104471D-01 - MO Center= -6.9D-14, -6.0D-13, -9.3D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.326350 1 Sb py 17 1.175806 1 Sb py - 14 -0.396397 1 Sb py 21 0.200547 1 Sb pz - 18 0.177784 1 Sb pz 11 0.171838 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.104471D-01 - MO Center= 1.1D-15, -4.0D-14, 2.2D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.331084 1 Sb pz 18 1.180002 1 Sb pz - 15 -0.397812 1 Sb pz 20 -0.206336 1 Sb py - 17 -0.182916 1 Sb py 12 0.172451 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.104471D-01 - MO Center= -3.2D-13, -2.8D-14, 3.3D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.340462 1 Sb px 16 1.188316 1 Sb px - 13 -0.400615 1 Sb px 10 0.173666 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 1.869578D-01 - MO Center= 4.3D-15, -4.2D-14, 4.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.658580 1 Sb dxy 29 -0.540916 1 Sb dxy - 34 -0.382003 1 Sb dxx 37 0.300700 1 Sb dyy - 23 0.182414 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 1.869578D-01 - MO Center= 9.2D-15, 3.5D-16, -1.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.764372 1 Sb dxz 30 -0.575418 1 Sb dxz - 38 0.235774 1 Sb dyz 24 0.194049 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 1.869578D-01 - MO Center= -6.9D-15, -2.5D-14, -9.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.707015 1 Sb dyz 32 -0.556712 1 Sb dyz - 34 -0.292451 1 Sb dxx 39 0.246847 1 Sb dzz - 36 -0.192716 1 Sb dxz 26 0.187741 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 1.869578D-01 - MO Center= 1.8D-13, 6.2D-15, 4.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.924990 1 Sb dxx 35 0.646850 1 Sb dxy - 38 0.513164 1 Sb dyz 39 -0.485700 1 Sb dzz - 37 -0.439290 1 Sb dyy 28 -0.301669 1 Sb dxx - 29 -0.210958 1 Sb dxy 32 -0.167359 1 Sb dyz - 33 0.158402 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 1.869578D-01 - MO Center= 4.6D-15, -1.1D-14, 1.8D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.883523 1 Sb dyy 39 -0.874712 1 Sb dzz - 31 -0.288145 1 Sb dyy 33 0.285271 1 Sb dzz - 36 -0.284771 1 Sb dxz 35 -0.255871 1 Sb dxy - 38 0.153169 1 Sb dyz - - Vector 37 Occ=0.000000D+00 E= 6.964636D-01 - MO Center= -2.8D-15, -3.4D-16, -1.2D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.889632 1 Sb s 34 -2.621909 1 Sb dxx - 37 -2.621909 1 Sb dyy 39 -2.621909 1 Sb dzz - 28 -1.009716 1 Sb dxx 31 -1.009716 1 Sb dyy - 33 -1.009716 1 Sb dzz 5 0.678185 1 Sb s - 4 -0.437949 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.926131D+01 - MO Center= 2.7D-16, -1.7D-17, 7.6D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.960076 1 Sb dxx 27 -0.637921 1 Sb dzz - 25 -0.322154 1 Sb dyy 24 0.297180 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-5.072436D+00 - MO Center= -1.5D-16, 2.9D-15, -9.4D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.186341 1 Sb s 3 0.695213 1 Sb s - 2 -0.265257 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.661669D+00 - MO Center= -1.9D-17, 9.8D-16, 4.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.144289 1 Sb pz 12 -0.678402 1 Sb pz - 9 -0.198807 1 Sb pz 14 0.180692 1 Sb py - 13 -0.175799 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.661669D+00 - MO Center= 1.2D-15, 1.0D-15, -2.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.140753 1 Sb px 10 -0.676305 1 Sb px - 15 0.202830 1 Sb pz 7 -0.198193 1 Sb px - 14 -0.174627 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.661669D+00 - MO Center= -8.3D-18, -1.3D-15, 6.9D-18, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.144468 1 Sb py 11 -0.678508 1 Sb py - 13 0.201816 1 Sb px 8 -0.198838 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.293146D+00 - MO Center= 5.9D-16, -1.0D-15, 2.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.414702 1 Sb dxy 32 1.019073 1 Sb dyz - 30 -0.556137 1 Sb dxz 23 -0.522188 1 Sb dxy - 26 -0.376156 1 Sb dyz 24 0.205279 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.293146D+00 - MO Center= 7.8D-18, -1.5D-15, -4.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 -1.190366 1 Sb dyz 29 1.169702 1 Sb dxy - 30 0.646168 1 Sb dxz 26 0.439383 1 Sb dyz - 23 -0.431755 1 Sb dxy 24 -0.238511 1 Sb dxz - 33 -0.238501 1 Sb dzz 28 0.192632 1 Sb dxx - - Vector 21 Occ=1.000000D+00 E=-1.293146D+00 - MO Center= -2.8D-17, -9.1D-17, 2.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.573756 1 Sb dxz 32 0.889877 1 Sb dyz - 24 -0.580898 1 Sb dxz 26 -0.328467 1 Sb dyz - 28 0.188910 1 Sb dxx 31 -0.162781 1 Sb dyy - - Vector 22 Occ=1.000000D+00 E=-1.293146D+00 - MO Center= -5.5D-16, -8.6D-16, -5.8D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.977999 1 Sb dyy 28 -0.804822 1 Sb dxx - 25 -0.360995 1 Sb dyy 30 0.306952 1 Sb dxz - 22 0.297072 1 Sb dxx 33 -0.173177 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.293146D+00 - MO Center= 4.7D-16, -2.9D-16, 1.1D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.014499 1 Sb dzz 28 -0.639638 1 Sb dxx - 27 -0.374467 1 Sb dzz 31 -0.374861 1 Sb dyy - 32 -0.353946 1 Sb dyz 30 0.311682 1 Sb dxz - 22 0.236100 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-3.870930D-01 - MO Center= 1.7D-15, 4.1D-14, -1.4D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.653292 1 Sb s 4 0.574244 1 Sb s - 6 0.486515 1 Sb s 3 0.244002 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.283899D-01 - MO Center= -1.4D-14, 2.8D-14, -1.9D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.563507 1 Sb py 18 0.535579 1 Sb pz - 16 0.303785 1 Sb px 14 -0.286403 1 Sb py - 15 -0.272209 1 Sb pz 20 -0.210032 1 Sb py - 21 -0.199623 1 Sb pz 13 -0.154399 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-1.283899D-01 - MO Center= 1.6D-14, -2.4D-15, 4.8D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.596844 1 Sb py 16 -0.447948 1 Sb px - 18 -0.373886 1 Sb pz 14 -0.303347 1 Sb py - 13 0.227670 1 Sb px 20 -0.222457 1 Sb py - 15 0.190028 1 Sb pz 19 0.166960 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-1.283899D-01 - MO Center= -1.2D-14, 1.5D-14, 2.8D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.635396 1 Sb px 18 -0.519648 1 Sb pz - 13 -0.322941 1 Sb px 15 0.264112 1 Sb pz - 19 -0.236826 1 Sb px 21 0.193685 1 Sb pz - 17 0.151355 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.130414D-01 - MO Center= -7.2D-15, 2.9D-13, -1.4D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.969584 1 Sb s 5 -1.885057 1 Sb s - 34 -1.222212 1 Sb dxx 37 -1.222212 1 Sb dyy - 39 -1.222212 1 Sb dzz 28 -0.508317 1 Sb dxx - 31 -0.508317 1 Sb dyy 33 -0.508317 1 Sb dzz - 4 -0.453244 1 Sb s 3 -0.347905 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.500003D-01 - MO Center= 1.1D-13, -2.3D-14, 2.1D-14, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.272784 1 Sb px 16 1.178233 1 Sb px - 13 -0.402720 1 Sb px 20 -0.342804 1 Sb py - 17 -0.317338 1 Sb py 21 0.210042 1 Sb pz - 18 0.194439 1 Sb pz 10 0.174782 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.500003D-01 - MO Center= -9.2D-14, -2.5D-13, 1.5D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.084518 1 Sb py 17 1.003952 1 Sb py - 21 -0.666184 1 Sb pz 18 -0.616695 1 Sb pz - 19 0.402035 1 Sb px 16 0.372169 1 Sb px - 14 -0.343151 1 Sb py 15 0.210786 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.500003D-01 - MO Center= 4.4D-17, -2.3D-14, -3.3D-14, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.137406 1 Sb pz 18 1.052912 1 Sb pz - 20 0.698512 1 Sb py 17 0.646621 1 Sb py - 15 -0.359885 1 Sb pz 14 -0.221015 1 Sb py - 12 0.156192 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.675020D-01 - MO Center= 8.0D-16, -1.1D-14, 1.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -1.287756 1 Sb dxz 35 1.256839 1 Sb dxy - 30 0.408639 1 Sb dxz 29 -0.398828 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.675020D-01 - MO Center= -1.5D-16, -5.8D-15, -4.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.258243 1 Sb dxz 35 1.247606 1 Sb dxy - 30 -0.399274 1 Sb dxz 29 -0.395898 1 Sb dxy - 38 0.329608 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.675020D-01 - MO Center= -5.8D-16, -1.4D-14, 1.4D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.681299 1 Sb dyz 32 -0.533521 1 Sb dyz - 35 -0.347305 1 Sb dxy 34 0.304496 1 Sb dxx - 37 -0.218184 1 Sb dyy 26 0.179429 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.675020D-01 - MO Center= 1.3D-15, -7.9D-15, -1.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.974917 1 Sb dxx 39 -0.679840 1 Sb dzz - 38 -0.509190 1 Sb dyz 28 -0.309367 1 Sb dxx - 37 -0.295076 1 Sb dyy 33 0.215731 1 Sb dzz - 32 0.161580 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 2.675020D-01 - MO Center= -1.3D-15, -3.8D-14, 1.4D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.975851 1 Sb dyy 39 -0.783610 1 Sb dzz - 31 -0.309663 1 Sb dyy 33 0.248660 1 Sb dzz - 38 0.229618 1 Sb dyz 34 -0.192241 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.518164D-01 - MO Center= -3.3D-15, 3.3D-15, 9.2D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.798585 1 Sb s 34 -2.598077 1 Sb dxx - 37 -2.598077 1 Sb dyy 39 -2.598077 1 Sb dzz - 28 -0.984602 1 Sb dxx 31 -0.984602 1 Sb dyy - 33 -0.984602 1 Sb dzz 5 0.677371 1 Sb s - 4 -0.410796 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 9 8 7 10 - overlap 1.000 1.000 0.968 0.955 0.936 1.000 0.995 0.863 0.860 0.807 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 22 - overlap 0.612 0.789 0.787 0.793 1.000 0.983 0.834 0.845 0.771 0.977 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 23 23 21 24 27 25 26 28 30 31 - overlap 0.647 0.662 0.904 1.000 0.922 0.966 0.954 1.000 0.754 0.761 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 29 32 33 34 35 36 37 38 39 - overlap 0.962 0.673 0.751 0.827 0.742 0.967 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7508 (Exact = 3.7500) - - - Task times cpu: 20.8s wall: 20.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 RPBE (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1866.0 - Time prior to 1st pass: 1866.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6314.9694191521 -6.31D+03 1.96D-02 7.23D-01 1869.1 - 8.47D-03 7.22D-01 - d= 0,ls=0.0,diis 2 -6314.9859269519 -1.65D-02 8.67D-03 4.59D-03 1872.3 - 5.42D-03 2.65D-03 - d= 0,ls=0.0,diis 3 -6314.9879970169 -2.07D-03 3.07D-03 2.06D-03 1875.4 - 1.94D-03 1.49D-03 - d= 0,ls=0.0,diis 4 -6314.9892049213 -1.21D-03 1.64D-04 2.46D-06 1878.5 - 7.49D-05 1.25D-06 - d= 0,ls=0.0,diis 5 -6314.9892071543 -2.23D-06 7.22D-06 6.79D-09 1881.7 - 8.02D-06 2.89D-09 - d= 0,ls=0.0,diis 6 -6314.9892071602 -5.91D-09 1.57D-07 1.88D-12 1884.8 - 9.95D-08 9.49D-13 - - - Total DFT energy = -6314.989207160187 - One electron energy = -8692.283987222037 - Coulomb energy = 2543.178345138453 - Exchange-Corr. energy = -165.883565076603 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000071724 - - Total iterative time = 18.8s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.926390D+01 - MO Center= -3.2D-16, 6.3D-17, -1.0D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.949505 1 Sb dxx 27 -0.722700 1 Sb dzz - 25 -0.226806 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.078797D+00 - MO Center= 5.0D-16, 8.8D-16, 1.8D-15, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.192278 1 Sb s 3 0.695651 1 Sb s - 2 -0.265251 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.667941D+00 - MO Center= -1.5D-16, 4.4D-16, 4.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.142850 1 Sb px 10 -0.677681 1 Sb px - 15 -0.239667 1 Sb pz 7 -0.198605 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.667941D+00 - MO Center= -5.2D-16, 3.8D-16, -9.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.141917 1 Sb pz 12 -0.677127 1 Sb pz - 13 0.230801 1 Sb px 9 -0.198442 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.667941D+00 - MO Center= -7.2D-17, -5.3D-16, 2.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.161893 1 Sb py 11 -0.688973 1 Sb py - 8 -0.201914 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.303668D+00 - MO Center= 1.8D-18, -9.1D-17, 5.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.821182 1 Sb dyz 26 -0.672416 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.303668D+00 - MO Center= 1.6D-16, -4.5D-16, 3.1D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.827811 1 Sb dxy 23 -0.674864 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.303668D+00 - MO Center= 2.5D-16, -2.2D-17, -2.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.832963 1 Sb dxz 24 -0.676766 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.303668D+00 - MO Center= -6.7D-17, -6.1D-18, -1.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.943590 1 Sb dzz 28 0.882504 1 Sb dxx - 27 0.348392 1 Sb dzz 22 -0.325838 1 Sb dxx - 32 0.168365 1 Sb dyz - - Vector 23 Occ=1.000000D+00 E=-1.303668D+00 - MO Center= -1.4D-16, -4.9D-16, -2.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.057887 1 Sb dyy 28 -0.577303 1 Sb dxx - 33 -0.480584 1 Sb dzz 25 -0.390592 1 Sb dyy - 22 0.213151 1 Sb dxx 27 0.177441 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-4.595209D-01 - MO Center= 7.5D-15, 1.2D-14, 2.2D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.678259 1 Sb s 4 0.518738 1 Sb s - 6 0.374188 1 Sb s 3 0.240084 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.026626D-01 - MO Center= -6.8D-15, -4.3D-16, 1.1D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.859156 1 Sb px 13 -0.429073 1 Sb px - 19 -0.240442 1 Sb px 17 0.232837 1 Sb py - 10 0.193969 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-2.026626D-01 - MO Center= 2.9D-15, -2.8D-15, 1.0D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.845306 1 Sb py 14 -0.422156 1 Sb py - 20 -0.236566 1 Sb py 16 -0.222776 1 Sb px - 11 0.190843 1 Sb py 18 -0.170866 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-2.026626D-01 - MO Center= 1.3D-14, 7.5D-15, -1.5D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.873594 1 Sb pz 15 -0.436283 1 Sb pz - 21 -0.244483 1 Sb pz 12 0.197229 1 Sb pz - 17 0.156881 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 7.666000D-02 - MO Center= -2.6D-14, 4.9D-14, 2.8D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.895105 1 Sb s 5 -1.907216 1 Sb s - 34 -1.186209 1 Sb dxx 37 -1.186209 1 Sb dyy - 39 -1.186209 1 Sb dzz 28 -0.476838 1 Sb dxx - 31 -0.476838 1 Sb dyy 33 -0.476838 1 Sb dzz - 4 -0.410857 1 Sb s 3 -0.344480 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.076743D-01 - MO Center= 1.3D-14, -5.8D-14, -2.4D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.339373 1 Sb py 17 1.188475 1 Sb py - 14 -0.400764 1 Sb py 11 0.173722 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.076743D-01 - MO Center= -3.8D-15, 9.2D-15, -3.1D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.336302 1 Sb pz 18 1.185750 1 Sb pz - 15 -0.399845 1 Sb pz 12 0.173324 1 Sb pz - 19 0.174131 1 Sb px 16 0.154513 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.076743D-01 - MO Center= 2.4D-14, 2.2D-15, -1.5D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.328012 1 Sb px 16 1.178394 1 Sb px - 13 -0.397364 1 Sb px 21 -0.174757 1 Sb pz - 10 0.172249 1 Sb px 18 -0.155068 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 1.867566D-01 - MO Center= -9.9D-15, -7.9D-15, 9.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 -1.229967 1 Sb dyz 35 1.199698 1 Sb dxy - 32 0.400982 1 Sb dyz 29 -0.391114 1 Sb dxy - 37 0.309812 1 Sb dyy 34 -0.200467 1 Sb dxx - - Vector 33 Occ=0.000000D+00 E= 1.867566D-01 - MO Center= -1.6D-15, -8.0D-15, 1.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.237033 1 Sb dyz 35 0.796053 1 Sb dxy - 37 0.536362 1 Sb dyy 36 0.452538 1 Sb dxz - 32 -0.403286 1 Sb dyz 34 -0.354598 1 Sb dxx - 29 -0.259522 1 Sb dxy 39 -0.181765 1 Sb dzz - 31 -0.174860 1 Sb dyy - - Vector 34 Occ=0.000000D+00 E= 1.867566D-01 - MO Center= -9.8D-15, 1.8D-15, -3.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.681199 1 Sb dxz 30 -0.548089 1 Sb dxz - 35 -0.536666 1 Sb dxy 38 -0.331269 1 Sb dyz - 24 0.184814 1 Sb dxz 29 0.174959 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 1.867566D-01 - MO Center= -4.6D-15, -5.7D-15, -6.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.925946 1 Sb dxy 37 -0.837275 1 Sb dyy - 39 0.538560 1 Sb dzz 36 0.373090 1 Sb dxz - 38 0.323237 1 Sb dyz 29 -0.301868 1 Sb dxy - 34 0.298715 1 Sb dxx 31 0.272960 1 Sb dyy - 33 -0.175576 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 1.867566D-01 - MO Center= 1.6D-15, 2.6D-16, -1.2D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.905820 1 Sb dxx 39 -0.863557 1 Sb dzz - 28 -0.295307 1 Sb dxx 33 0.281529 1 Sb dzz - 36 0.279162 1 Sb dxz 35 0.208096 1 Sb dxy - - Vector 37 Occ=0.000000D+00 E= 6.944466D-01 - MO Center= -5.5D-16, 1.2D-16, 2.5D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.873569 1 Sb s 34 -2.618540 1 Sb dxx - 37 -2.618540 1 Sb dyy 39 -2.618540 1 Sb dzz - 28 -1.010521 1 Sb dxx 31 -1.010521 1 Sb dyy - 33 -1.010521 1 Sb dzz 5 0.687426 1 Sb s - 4 -0.440769 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.926172D+01 - MO Center= -8.9D-17, 2.9D-17, 1.7D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 -0.885640 1 Sb dzz 22 0.820925 1 Sb dxx - 24 -0.166118 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-5.074062D+00 - MO Center= 7.1D-17, 6.0D-16, 1.3D-15, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.185389 1 Sb s 3 0.695045 1 Sb s - 2 -0.265214 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.662994D+00 - MO Center= 2.5D-16, 1.9D-16, 1.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.097937 1 Sb px 10 -0.650874 1 Sb px - 15 0.399226 1 Sb pz 12 -0.236668 1 Sb pz - 7 -0.190736 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.662994D+00 - MO Center= 5.7D-16, 1.8D-16, 1.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.100649 1 Sb pz 12 -0.652482 1 Sb pz - 13 -0.401668 1 Sb px 10 0.238115 1 Sb px - 9 -0.191207 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.662994D+00 - MO Center= 2.4D-16, 6.9D-16, 7.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.168134 1 Sb py 11 -0.692488 1 Sb py - 8 -0.202931 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.294070D+00 - MO Center= 1.7D-16, -2.2D-16, -2.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.595174 1 Sb dyz 29 -0.921416 1 Sb dxy - 26 -0.588757 1 Sb dyz 23 0.340082 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.294070D+00 - MO Center= -2.0D-16, -3.4D-16, -1.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.595180 1 Sb dxy 32 0.921574 1 Sb dyz - 23 -0.588760 1 Sb dxy 26 -0.340141 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.294070D+00 - MO Center= -2.1D-15, -2.3D-17, -8.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.842236 1 Sb dxz 24 -0.679944 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.294070D+00 - MO Center= -6.3D-16, -2.3D-18, -2.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.937568 1 Sb dxx 33 -0.903795 1 Sb dzz - 22 -0.346044 1 Sb dxx 27 0.333579 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.294070D+00 - MO Center= 3.2D-16, -7.6D-16, -1.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.063216 1 Sb dyy 33 -0.561007 1 Sb dzz - 28 -0.502209 1 Sb dxx 25 -0.392419 1 Sb dyy - 27 0.207060 1 Sb dzz 22 0.185359 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-3.860356D-01 - MO Center= 2.7D-15, 9.7D-15, 1.9D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.642675 1 Sb s 4 0.577194 1 Sb s - 6 0.506658 1 Sb s 3 0.242809 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.288412D-01 - MO Center= -2.6D-14, 8.6D-15, -3.2D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.697517 1 Sb pz 16 0.434486 1 Sb px - 15 -0.355955 1 Sb pz 21 -0.273188 1 Sb pz - 13 -0.221726 1 Sb px 19 -0.170170 1 Sb px - 12 0.161053 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-1.288412D-01 - MO Center= -3.8D-15, -9.0D-15, 1.9D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.677602 1 Sb px 18 -0.401579 1 Sb pz - 13 -0.345792 1 Sb px 19 -0.265388 1 Sb px - 17 0.241661 1 Sb py 15 0.204933 1 Sb pz - 21 0.157281 1 Sb pz 10 0.156455 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-1.288412D-01 - MO Center= 7.8D-15, -7.5D-15, 9.2D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.785435 1 Sb py 14 -0.400821 1 Sb py - 20 -0.307621 1 Sb py 11 0.181353 1 Sb py - 16 -0.175749 1 Sb px 18 0.176109 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.085737D-01 - MO Center= -7.5D-14, 1.4D-13, 2.6D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.950190 1 Sb s 5 -1.893744 1 Sb s - 34 -1.213976 1 Sb dxx 37 -1.213976 1 Sb dyy - 39 -1.213976 1 Sb dzz 28 -0.500962 1 Sb dxx - 31 -0.500962 1 Sb dyy 33 -0.500962 1 Sb dzz - 4 -0.445931 1 Sb s 3 -0.348311 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.499293D-01 - MO Center= 5.6D-14, -1.5D-13, -2.4D-14, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.185523 1 Sb py 17 1.106136 1 Sb py - 19 -0.570564 1 Sb px 16 -0.532357 1 Sb px - 14 -0.379102 1 Sb py 21 0.207994 1 Sb pz - 18 0.194066 1 Sb pz 13 0.182453 1 Sb px - 11 0.164574 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.499293D-01 - MO Center= -4.8D-14, -2.1D-14, -1.9D-14, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.179366 1 Sb px 16 1.100391 1 Sb px - 20 0.504666 1 Sb py 17 0.470871 1 Sb py - 13 -0.377133 1 Sb px 21 0.358718 1 Sb pz - 18 0.334697 1 Sb pz 10 0.163720 1 Sb px - 14 -0.161380 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.499293D-01 - MO Center= 4.8D-14, 5.5D-14, -2.1D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.265831 1 Sb pz 18 1.181067 1 Sb pz - 15 -0.404782 1 Sb pz 20 -0.337813 1 Sb py - 17 -0.315192 1 Sb py 19 -0.240463 1 Sb px - 16 -0.224360 1 Sb px 12 0.175723 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.667173D-01 - MO Center= 3.6D-14, -1.2D-14, 6.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.159629 1 Sb dxy 36 -1.164306 1 Sb dxz - 38 -0.631921 1 Sb dyz 29 -0.367575 1 Sb dxy - 30 0.369058 1 Sb dxz 34 0.233084 1 Sb dxx - 32 0.200304 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.667173D-01 - MO Center= 5.9D-15, -2.7D-15, -1.7D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.880019 1 Sb dxx 39 -0.774431 1 Sb dzz - 35 -0.681123 1 Sb dxy 28 -0.278946 1 Sb dxx - 33 0.245477 1 Sb dzz 29 0.215900 1 Sb dxy - 38 -0.155774 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.667173D-01 - MO Center= -1.8D-15, 3.1D-15, -2.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.487164 1 Sb dyz 36 -1.003840 1 Sb dxz - 32 -0.471397 1 Sb dyz 30 0.318194 1 Sb dxz - 35 -0.195180 1 Sb dxy 26 0.158509 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.667173D-01 - MO Center= -2.0D-15, -3.9D-15, -3.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.181957 1 Sb dxy 36 0.945483 1 Sb dxz - 38 0.786624 1 Sb dyz 29 -0.374653 1 Sb dxy - 34 0.323394 1 Sb dxx 30 -0.299696 1 Sb dxz - 39 -0.260693 1 Sb dzz 32 -0.249342 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 2.667173D-01 - MO Center= 2.9D-16, -3.5D-15, -8.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.028644 1 Sb dyy 39 -0.635963 1 Sb dzz - 34 -0.392681 1 Sb dxx 31 -0.326057 1 Sb dyy - 33 0.201586 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.535202D-01 - MO Center= 2.9D-15, 1.0D-15, -6.6D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.810902 1 Sb s 34 -2.601187 1 Sb dxx - 37 -2.601187 1 Sb dyy 39 -2.601187 1 Sb dzz - 28 -0.986206 1 Sb dxx 31 -0.986206 1 Sb dyy - 33 -0.986206 1 Sb dzz 5 0.673046 1 Sb s - 4 -0.412588 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 9 8 7 10 - overlap 1.000 1.000 0.787 0.805 0.736 1.000 0.947 0.945 0.992 0.748 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 13 14 15 16 17 18 19 20 - overlap 0.645 0.823 0.945 0.952 1.000 0.850 0.850 0.999 0.897 0.901 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 26 27 25 28 29 31 - overlap 0.996 0.992 0.996 1.000 0.851 0.916 0.772 1.000 0.931 0.915 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 34 35 32 36 33 37 38 39 - overlap 0.878 0.658 0.656 0.750 0.785 0.850 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7509 (Exact = 3.7500) - - - Task times cpu: 20.7s wall: 20.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PBEOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 111, 5656 (1999) doi:10.1063/1.479954) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1886.6 - Time prior to 1st pass: 1886.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6314.4335663005 -6.31D+03 1.89D-02 8.66D-01 1889.8 - 8.53D-03 8.65D-01 - d= 0,ls=0.0,diis 2 -6314.4490510402 -1.55D-02 9.59D-03 4.61D-03 1892.9 - 5.12D-03 2.55D-03 - d= 0,ls=0.0,diis 3 -6314.4511664242 -2.12D-03 3.46D-03 2.39D-03 1896.0 - 1.97D-03 1.65D-03 - d= 0,ls=0.0,diis 4 -6314.4526623920 -1.50D-03 2.02D-04 3.81D-06 1899.2 - 9.00D-05 1.67D-06 - d= 0,ls=0.0,diis 5 -6314.4526658721 -3.48D-06 8.05D-06 6.28D-09 1902.3 - 6.08D-06 2.67D-09 - d= 0,ls=0.0,diis 6 -6314.4526658784 -6.33D-09 1.50D-07 1.52D-12 1905.4 - 5.52D-08 3.40D-13 - - - Total DFT energy = -6314.452665878447 - One electron energy = -8691.878059627210 - Coulomb energy = 2542.756655618318 - Exchange-Corr. energy = -165.331261869556 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000077978 - - Total iterative time = 18.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.925752D+01 - MO Center= -4.5D-17, -1.8D-16, 2.1D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.871006 1 Sb dyy 27 -0.840070 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.065490D+00 - MO Center= -2.0D-16, -5.5D-17, 1.1D-15, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.196580 1 Sb s 3 0.696004 1 Sb s - 2 -0.265588 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.656659D+00 - MO Center= 1.0D-16, 3.4D-16, -2.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.130633 1 Sb pz 12 -0.670803 1 Sb pz - 13 -0.285613 1 Sb px 9 -0.196623 1 Sb pz - 10 0.169454 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.656659D+00 - MO Center= 2.5D-16, 2.0D-16, 2.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.060995 1 Sb py 11 -0.629487 1 Sb py - 13 0.493449 1 Sb px 10 -0.292762 1 Sb px - 8 -0.184513 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.656659D+00 - MO Center= -5.2D-17, 1.5D-16, 5.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.022267 1 Sb px 10 -0.606510 1 Sb px - 14 -0.483936 1 Sb py 15 0.301450 1 Sb pz - 11 0.287118 1 Sb py 12 -0.178850 1 Sb pz - 7 -0.177778 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.295212D+00 - MO Center= -1.9D-17, -1.7D-16, 2.4D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.819320 1 Sb dyz 26 -0.672047 1 Sb dyz - 30 0.250554 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.295212D+00 - MO Center= 2.1D-16, -3.3D-16, -7.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.746904 1 Sb dxz 24 -0.645297 1 Sb dxz - 29 0.475338 1 Sb dxy 32 -0.225415 1 Sb dyz - 23 -0.175587 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.295212D+00 - MO Center= 1.6D-16, 2.3D-16, -5.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.771858 1 Sb dxy 23 -0.654515 1 Sb dxy - 30 -0.462926 1 Sb dxz 24 0.171002 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.295212D+00 - MO Center= 9.9D-17, 1.4D-18, -7.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.057508 1 Sb dxx 31 -0.579637 1 Sb dyy - 33 -0.477871 1 Sb dzz 22 -0.390638 1 Sb dxx - 25 0.214115 1 Sb dyy 27 0.176523 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.295212D+00 - MO Center= 2.6D-17, -2.3D-17, -4.3D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.940350 1 Sb dzz 31 0.879729 1 Sb dyy - 27 0.347360 1 Sb dzz 25 -0.324967 1 Sb dyy - 30 -0.215976 1 Sb dxz - - Vector 24 Occ=1.000000D+00 E=-4.491185D-01 - MO Center= 3.5D-16, 6.4D-15, 1.7D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.681759 1 Sb s 4 0.526699 1 Sb s - 6 0.410205 1 Sb s 3 0.241807 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.903456D-01 - MO Center= 2.5D-14, 6.8D-15, 2.3D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.795444 1 Sb pz 15 -0.399032 1 Sb pz - 16 -0.367074 1 Sb px 21 -0.234631 1 Sb pz - 13 0.184142 1 Sb px 12 0.180573 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-1.903456D-01 - MO Center= -4.6D-15, 5.9D-15, 1.1D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.799589 1 Sb px 13 -0.401111 1 Sb px - 18 0.357281 1 Sb pz 19 -0.235853 1 Sb px - 10 0.181514 1 Sb px 15 -0.179229 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-1.903456D-01 - MO Center= -2.4D-15, -3.8D-15, 2.8D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.870585 1 Sb py 14 -0.436726 1 Sb py - 20 -0.256795 1 Sb py 11 0.197630 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 7.765833D-02 - MO Center= 2.3D-13, -4.0D-14, 7.9D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.915607 1 Sb s 5 -1.901959 1 Sb s - 34 -1.195281 1 Sb dxx 37 -1.195281 1 Sb dyy - 39 -1.195281 1 Sb dzz 28 -0.482460 1 Sb dxx - 31 -0.482460 1 Sb dyy 33 -0.482460 1 Sb dzz - 4 -0.415933 1 Sb s 3 -0.344494 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.110851D-01 - MO Center= -2.7D-13, 4.8D-14, -1.1D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.330238 1 Sb px 16 1.189068 1 Sb px - 13 -0.402434 1 Sb px 20 -0.188646 1 Sb py - 10 0.174638 1 Sb px 17 -0.168626 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.110851D-01 - MO Center= 5.4D-15, 2.3D-15, -6.1D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.342281 1 Sb pz 18 1.199834 1 Sb pz - 15 -0.406077 1 Sb pz 12 0.176219 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.110851D-01 - MO Center= -1.4D-16, 7.7D-15, 1.0D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.330625 1 Sb py 17 1.189415 1 Sb py - 14 -0.402551 1 Sb py 19 0.192015 1 Sb px - 11 0.174688 1 Sb py 16 0.171638 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.030501D-01 - MO Center= -6.5D-15, -3.7D-14, -1.7D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.616839 1 Sb dyz 36 0.640731 1 Sb dxz - 32 -0.527285 1 Sb dyz 35 0.442098 1 Sb dxy - 30 -0.208956 1 Sb dxz 26 0.177883 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.030501D-01 - MO Center= 2.0D-15, -1.9D-15, 6.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.654413 1 Sb dxz 38 -0.651734 1 Sb dyz - 30 -0.539539 1 Sb dxz 32 0.212544 1 Sb dyz - 24 0.182017 1 Sb dxz 37 0.171139 1 Sb dyy - - Vector 34 Occ=0.000000D+00 E= 2.030501D-01 - MO Center= 1.9D-14, 1.1D-14, -7.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.252686 1 Sb dxy 34 -0.689441 1 Sb dxx - 37 0.523233 1 Sb dyy 29 -0.408527 1 Sb dxy - 36 -0.297650 1 Sb dxz 28 0.224841 1 Sb dxx - 38 -0.224446 1 Sb dyz 31 -0.170637 1 Sb dyy - 39 0.166208 1 Sb dzz - - Vector 35 Occ=0.000000D+00 E= 2.030501D-01 - MO Center= 1.1D-15, -9.9D-17, 2.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.158574 1 Sb dxy 37 -0.717754 1 Sb dyy - 34 0.599501 1 Sb dxx 29 -0.377835 1 Sb dxy - 38 -0.377058 1 Sb dyz 31 0.234075 1 Sb dyy - 28 -0.195510 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.030501D-01 - MO Center= -2.6D-15, -3.3D-15, -4.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.010043 1 Sb dzz 37 -0.512303 1 Sb dyy - 34 -0.497740 1 Sb dxx 35 -0.381225 1 Sb dxy - 33 -0.329396 1 Sb dzz 38 -0.173712 1 Sb dyz - 31 0.167073 1 Sb dyy 28 0.162323 1 Sb dxx - 36 0.159269 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 7.033825D-01 - MO Center= 8.3D-16, -2.1D-15, -3.0D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.853206 1 Sb s 34 -2.613921 1 Sb dxx - 37 -2.613921 1 Sb dyy 39 -2.613921 1 Sb dzz - 28 -1.006047 1 Sb dxx 31 -1.006047 1 Sb dyy - 33 -1.006047 1 Sb dzz 5 0.685440 1 Sb s - 4 -0.438108 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.925522D+01 - MO Center= 1.4D-17, 9.3D-17, 4.1D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.977187 1 Sb dzz 25 -0.631491 1 Sb dyy - 22 -0.345696 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.060236D+00 - MO Center= -1.3D-16, 2.9D-16, 1.4D-15, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.191310 1 Sb s 3 0.695517 1 Sb s - 2 -0.265573 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.651185D+00 - MO Center= 5.6D-17, -3.1D-16, -7.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.132652 1 Sb pz 12 -0.671848 1 Sb pz - 14 0.297244 1 Sb py 9 -0.196918 1 Sb pz - 11 -0.176314 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.651185D+00 - MO Center= 2.1D-16, 9.1D-17, 4.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.830192 1 Sb py 13 0.801907 1 Sb px - 11 -0.492440 1 Sb py 10 -0.475662 1 Sb px - 15 -0.199189 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.651185D+00 - MO Center= -1.2D-17, 2.5D-16, 6.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.853346 1 Sb px 14 -0.770959 1 Sb py - 10 -0.506174 1 Sb px 11 0.457305 1 Sb py - 15 0.222202 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.285961D+00 - MO Center= 1.6D-17, -3.1D-17, -5.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.821574 1 Sb dxz 24 -0.672682 1 Sb dxz - 32 -0.253635 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.285961D+00 - MO Center= -7.1D-18, -4.0D-17, -4.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.822894 1 Sb dyz 26 -0.673170 1 Sb dyz - 30 0.254025 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.285961D+00 - MO Center= 1.0D-16, -4.5D-17, 2.9D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.838520 1 Sb dxy 23 -0.678940 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.285961D+00 - MO Center= 9.2D-17, -3.4D-17, 1.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.062545 1 Sb dxx 31 -0.541867 1 Sb dyy - 33 -0.520678 1 Sb dzz 22 -0.392383 1 Sb dxx - 25 0.200104 1 Sb dyy 27 0.192279 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.285961D+00 - MO Center= -9.3D-18, -4.9D-16, -3.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.926747 1 Sb dzz 31 0.913776 1 Sb dyy - 27 0.342235 1 Sb dzz 25 -0.337445 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-3.949758D-01 - MO Center= 5.6D-15, 7.7D-15, 2.2D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.648190 1 Sb s 4 0.571887 1 Sb s - 6 0.489515 1 Sb s 3 0.243085 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.373736D-01 - MO Center= -3.6D-15, -9.4D-16, -5.6D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.808836 1 Sb pz 15 -0.411979 1 Sb pz - 21 -0.303606 1 Sb pz 12 0.186528 1 Sb pz - 16 0.179738 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-1.373736D-01 - MO Center= 3.3D-15, 5.2D-15, 7.8D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.801207 1 Sb px 13 -0.408093 1 Sb px - 19 -0.300742 1 Sb px 18 -0.191502 1 Sb pz - 10 0.184768 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-1.373736D-01 - MO Center= -4.4D-15, 4.1D-16, 1.9D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.819134 1 Sb py 14 -0.417224 1 Sb py - 20 -0.307472 1 Sb py 11 0.188902 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.057582D-01 - MO Center= 6.6D-14, 1.3D-13, 3.2D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.940215 1 Sb s 5 -1.894134 1 Sb s - 34 -1.209116 1 Sb dxx 37 -1.209116 1 Sb dyy - 39 -1.209116 1 Sb dzz 28 -0.498802 1 Sb dxx - 31 -0.498802 1 Sb dyy 33 -0.498802 1 Sb dzz - 4 -0.443849 1 Sb s 3 -0.347979 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.444063D-01 - MO Center= -7.2D-15, -2.5D-15, 1.1D-14, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.296580 1 Sb px 16 1.201599 1 Sb px - 13 -0.411343 1 Sb px 20 -0.293997 1 Sb py - 17 -0.272461 1 Sb py 10 0.178674 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.444063D-01 - MO Center= -3.4D-14, -2.0D-14, -3.4D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.325340 1 Sb pz 18 1.228252 1 Sb pz - 15 -0.420467 1 Sb pz 12 0.182638 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.444063D-01 - MO Center= -2.5D-14, -1.1D-13, 7.9D-15, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.299282 1 Sb py 17 1.204103 1 Sb py - 14 -0.412200 1 Sb py 19 0.285362 1 Sb px - 16 0.264457 1 Sb px 11 0.179047 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 2.574795D-01 - MO Center= -8.9D-16, -3.2D-16, -1.4D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.714781 1 Sb dxz 30 -0.547755 1 Sb dxz - 39 -0.300275 1 Sb dzz 34 0.203812 1 Sb dxx - 24 0.184407 1 Sb dxz 38 0.179082 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.574795D-01 - MO Center= 5.1D-15, 2.3D-15, -1.7D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.710567 1 Sb dyz 32 -0.546409 1 Sb dyz - 37 -0.276491 1 Sb dyy 35 -0.223544 1 Sb dxy - 34 0.222309 1 Sb dxx 26 0.183954 1 Sb dyz - 36 -0.169820 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.574795D-01 - MO Center= -2.8D-16, 6.2D-15, -2.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.453736 1 Sb dxy 34 0.595548 1 Sb dxx - 29 -0.464369 1 Sb dxy 39 -0.303828 1 Sb dzz - 37 -0.291719 1 Sb dyy 36 -0.283385 1 Sb dxz - 28 -0.190237 1 Sb dxx 23 0.156334 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.574795D-01 - MO Center= -7.9D-15, -1.1D-14, -8.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.956826 1 Sb dyy 39 -0.639522 1 Sb dzz - 38 0.444330 1 Sb dyz 35 0.335084 1 Sb dxy - 36 -0.319964 1 Sb dxz 34 -0.317304 1 Sb dxx - 31 -0.305640 1 Sb dyy 33 0.204283 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 2.574795D-01 - MO Center= 1.8D-14, -8.8D-15, -6.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.989424 1 Sb dxy 34 -0.735641 1 Sb dxx - 39 0.702201 1 Sb dzz 36 0.332358 1 Sb dxz - 38 0.319834 1 Sb dyz 29 -0.316053 1 Sb dxy - 28 0.234987 1 Sb dxx 33 -0.224305 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.427468D-01 - MO Center= -1.3D-14, 4.6D-15, 7.3D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.824445 1 Sb s 34 -2.605560 1 Sb dxx - 37 -2.605560 1 Sb dyy 39 -2.605560 1 Sb dzz - 28 -0.992918 1 Sb dxx 31 -0.992918 1 Sb dyy - 33 -0.992918 1 Sb dzz 5 0.675707 1 Sb s - 4 -0.422187 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 8 9 10 - overlap 1.000 1.000 0.826 0.874 0.947 1.000 1.000 0.736 0.736 0.918 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 13 14 15 16 17 18 20 19 - overlap 0.693 0.779 0.926 0.916 1.000 0.961 0.927 0.957 1.000 0.970 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.975 0.996 0.992 1.000 0.775 0.762 0.951 1.000 0.986 0.988 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 33 32 36 34 35 37 38 39 - overlap 0.996 0.797 0.860 0.721 0.850 0.678 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7504 (Exact = 3.7500) - - - Task times cpu: 20.6s wall: 20.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 PW6B95 (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1907.2 - Time prior to 1st pass: 1907.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6317.2260601026 -6.32D+03 1.71D-02 3.13D-01 1910.5 - 7.23D-03 3.06D-01 - d= 0,ls=0.0,diis 2 -6317.2431930012 -1.71D-02 4.39D-03 2.77D-03 1913.7 - 3.84D-03 2.05D-03 - d= 0,ls=0.0,diis 3 -6317.2445470634 -1.35D-03 1.39D-03 5.28D-04 1917.0 - 9.24D-04 4.63D-04 - d= 0,ls=0.0,diis 4 -6317.2448009344 -2.54D-04 6.75D-05 2.52D-07 1920.2 - 6.84D-05 2.20D-07 - d= 0,ls=0.0,diis 5 -6317.2448013346 -4.00D-07 4.45D-06 6.11D-09 1923.5 - 1.85D-05 1.40D-08 - d= 0,ls=0.0,diis 6 -6317.2448013457 -1.10D-08 3.32D-07 1.59D-11 1926.7 - 1.79D-07 1.64D-12 - - - Total DFT energy = -6317.244801345663 - One electron energy = -8692.953527946418 - Coulomb energy = 2543.881445956175 - Exchange-Corr. energy = -168.172719355420 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000065712 - - Total iterative time = 19.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.973016D+01 - MO Center= 4.8D-17, -2.3D-17, -6.7D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.981463 1 Sb dzz 22 -0.527774 1 Sb dxx - 25 -0.453689 1 Sb dyy 23 -0.227046 1 Sb dxy - - Vector 15 Occ=1.000000D+00 E=-5.359085D+00 - MO Center= 1.7D-16, 4.8D-16, -5.3D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.203024 1 Sb s 3 0.697421 1 Sb s - 2 -0.263986 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.895812D+00 - MO Center= -1.3D-16, 2.3D-16, -1.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.148361 1 Sb pz 12 -0.679382 1 Sb pz - 14 0.225991 1 Sb py 9 -0.198830 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.895812D+00 - MO Center= 2.5D-16, -5.6D-16, -3.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.144011 1 Sb py 11 -0.676808 1 Sb py - 15 -0.220065 1 Sb pz 8 -0.198077 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.895812D+00 - MO Center= -1.8D-17, 3.3D-16, -1.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.164007 1 Sb px 10 -0.688638 1 Sb px - 7 -0.201539 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.426785D+00 - MO Center= -5.9D-17, -1.9D-16, 2.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.052604 1 Sb dyy 33 -0.647165 1 Sb dzz - 28 -0.405439 1 Sb dxx 25 -0.387303 1 Sb dyy - 27 0.238123 1 Sb dzz - - Vector 20 Occ=1.000000D+00 E=-1.426785D+00 - MO Center= 1.0D-16, -1.0D-16, 3.8D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.834554 1 Sb dxy 23 -0.675020 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.426785D+00 - MO Center= 2.0D-16, 3.1D-17, 7.6D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.945733 1 Sb dxx 33 -0.807616 1 Sb dzz - 30 0.464773 1 Sb dxz 22 -0.347980 1 Sb dxx - 27 0.297160 1 Sb dzz 32 0.182778 1 Sb dyz - 24 -0.171012 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.426785D+00 - MO Center= 3.0D-17, -6.6D-18, 2.7D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.763957 1 Sb dxz 24 -0.649044 1 Sb dxz - 32 -0.252692 1 Sb dyz 28 -0.228090 1 Sb dxx - 33 0.213209 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.426785D+00 - MO Center= -5.4D-17, -2.6D-16, 6.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.812554 1 Sb dyz 26 -0.666925 1 Sb dyz - 30 0.197030 1 Sb dxz - - Vector 24 Occ=1.000000D+00 E=-5.263020D-01 - MO Center= -2.8D-15, 4.4D-15, -1.2D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.682354 1 Sb s 4 0.495441 1 Sb s - 6 0.412346 1 Sb s 3 0.236579 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.388609D-01 - MO Center= -2.1D-14, 2.6D-15, 1.4D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.825893 1 Sb pz 15 -0.410409 1 Sb pz - 16 0.356907 1 Sb px 21 -0.218903 1 Sb pz - 12 0.184972 1 Sb pz 13 -0.177357 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-2.388609D-01 - MO Center= -3.4D-15, -6.7D-15, -6.9D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.885000 1 Sb py 14 -0.439781 1 Sb py - 20 -0.234569 1 Sb py 11 0.198210 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-2.388609D-01 - MO Center= 3.1D-15, -1.7D-15, -7.8D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.814822 1 Sb px 13 -0.404907 1 Sb px - 18 -0.346550 1 Sb pz 19 -0.215968 1 Sb px - 10 0.182493 1 Sb px 15 0.172210 1 Sb pz - 17 0.162039 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.052679D-01 - MO Center= -1.5D-13, 7.6D-14, -4.5D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.961043 1 Sb s 5 -1.907969 1 Sb s - 34 -1.215615 1 Sb dxx 37 -1.215615 1 Sb dyy - 39 -1.215615 1 Sb dzz 28 -0.480957 1 Sb dxx - 31 -0.480957 1 Sb dyy 33 -0.480957 1 Sb dzz - 4 -0.402843 1 Sb s 3 -0.343472 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.375762D-01 - MO Center= 1.9D-13, -1.8D-13, 3.6D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.108105 1 Sb pz 18 0.976029 1 Sb pz - 19 0.548024 1 Sb px 20 -0.541524 1 Sb py - 16 0.482705 1 Sb px 17 -0.476979 1 Sb py - 15 -0.327657 1 Sb pz 13 -0.162046 1 Sb px - 14 0.160124 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.375762D-01 - MO Center= -2.1D-14, 2.6D-14, 1.4D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.156874 1 Sb px 16 1.018985 1 Sb px - 20 0.646035 1 Sb py 17 0.569034 1 Sb py - 13 -0.342078 1 Sb px 21 -0.256430 1 Sb pz - 18 -0.225866 1 Sb pz 14 -0.191027 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.375762D-01 - MO Center= -3.8D-14, 9.8D-14, 7.1D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.053976 1 Sb py 17 0.928352 1 Sb py - 21 0.726514 1 Sb pz 18 0.639920 1 Sb pz - 19 -0.427536 1 Sb px 16 -0.376578 1 Sb px - 14 -0.311652 1 Sb py 15 -0.214824 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.318602D-01 - MO Center= -7.0D-15, -1.1D-14, 2.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.743434 1 Sb dxy 29 -0.562626 1 Sb dxy - 36 -0.460328 1 Sb dxz 23 0.188961 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.318602D-01 - MO Center= 1.3D-15, 4.9D-15, 2.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.749342 1 Sb dyz 32 -0.564532 1 Sb dyz - 36 0.449084 1 Sb dxz 26 0.189601 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.318602D-01 - MO Center= 2.3D-14, -8.1D-15, 3.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.687642 1 Sb dxz 30 -0.544621 1 Sb dxz - 35 0.471395 1 Sb dxy 38 -0.437351 1 Sb dyz - 24 0.182914 1 Sb dxz 29 -0.152124 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.318602D-01 - MO Center= 2.4D-14, -1.1D-14, 9.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.038838 1 Sb dxx 37 -0.596992 1 Sb dyy - 39 -0.441846 1 Sb dzz 28 -0.335245 1 Sb dxx - 31 0.192656 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 2.318602D-01 - MO Center= 7.2D-16, 2.6D-15, 6.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.944500 1 Sb dzz 37 -0.854952 1 Sb dyy - 33 -0.304801 1 Sb dzz 31 0.275903 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.469093D-01 - MO Center= 2.0D-16, 2.7D-16, 1.2D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.834854 1 Sb s 34 -2.617793 1 Sb dxx - 37 -2.617793 1 Sb dyy 39 -2.617793 1 Sb dzz - 28 -1.043140 1 Sb dxx 31 -1.043140 1 Sb dyy - 33 -1.043140 1 Sb dzz 5 0.741612 1 Sb s - 4 -0.505138 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.972756D+01 - MO Center= 1.2D-16, -1.7D-16, -1.6D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.990034 1 Sb dxx 27 -0.549655 1 Sb dzz - 25 -0.440379 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.351449D+00 - MO Center= -1.5D-17, 3.0D-16, -8.6D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.195895 1 Sb s 3 0.696676 1 Sb s - 2 -0.263869 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.887291D+00 - MO Center= -7.1D-16, 1.4D-17, 2.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.061509 1 Sb pz 12 -0.627968 1 Sb pz - 13 -0.495656 1 Sb px 10 0.293221 1 Sb px - 9 -0.183783 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.887291D+00 - MO Center= 2.2D-16, -9.9D-17, -2.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.922669 1 Sb px 14 0.573394 1 Sb py - 10 -0.545833 1 Sb px 15 0.438859 1 Sb pz - 11 -0.339209 1 Sb py 12 -0.259620 1 Sb pz - 7 -0.159745 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.887291D+00 - MO Center= 2.1D-16, 6.8D-16, -3.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.021614 1 Sb py 11 -0.604367 1 Sb py - 13 -0.525074 1 Sb px 10 0.310624 1 Sb px - 15 -0.230866 1 Sb pz 8 -0.176875 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.416365D+00 - MO Center= -1.9D-16, -2.0D-15, 1.5D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.980764 1 Sb dyy 33 -0.828850 1 Sb dzz - 25 -0.360755 1 Sb dyy 27 0.304876 1 Sb dzz - 30 -0.220882 1 Sb dxz 28 -0.151914 1 Sb dxx - - Vector 20 Occ=1.000000D+00 E=-1.416365D+00 - MO Center= 1.3D-15, 1.4D-15, 6.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.136209 1 Sb dxy 28 0.807434 1 Sb dxx - 33 -0.453201 1 Sb dzz 23 -0.417932 1 Sb dxy - 30 -0.378511 1 Sb dxz 31 -0.354233 1 Sb dyy - 22 -0.296999 1 Sb dxx 27 0.166701 1 Sb dzz - - Vector 21 Occ=1.000000D+00 E=-1.416365D+00 - MO Center= 8.5D-16, -7.9D-17, 3.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.448511 1 Sb dxy 28 -0.613579 1 Sb dxx - 23 -0.532806 1 Sb dxy 33 0.398299 1 Sb dzz - 30 0.374360 1 Sb dxz 22 0.225693 1 Sb dxx - 31 0.215280 1 Sb dyy - - Vector 22 Occ=1.000000D+00 E=-1.416365D+00 - MO Center= 7.7D-16, 4.8D-17, 2.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.743729 1 Sb dxz 24 -0.641397 1 Sb dxz - 28 0.286549 1 Sb dxx 33 -0.287001 1 Sb dzz - 32 0.171264 1 Sb dyz - - Vector 23 Occ=1.000000D+00 E=-1.416365D+00 - MO Center= -5.3D-17, 8.5D-16, 1.4D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.835892 1 Sb dyz 26 -0.675297 1 Sb dyz - 30 -0.168881 1 Sb dxz - - Vector 24 Occ=1.000000D+00 E=-4.333155D-01 - MO Center= 2.6D-15, 1.5D-16, -7.6D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.637949 1 Sb s 4 0.553130 1 Sb s - 6 0.504130 1 Sb s 3 0.238140 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.057862D-01 - MO Center= -2.3D-14, 2.8D-14, 2.7D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.565233 1 Sb px 18 -0.422396 1 Sb pz - 13 -0.296535 1 Sb px 19 -0.289207 1 Sb px - 17 -0.283649 1 Sb py 15 0.221599 1 Sb pz - 21 0.216122 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-1.057862D-01 - MO Center= 4.4D-15, -1.6D-14, -6.3D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.663496 1 Sb py 18 -0.367003 1 Sb pz - 14 -0.348086 1 Sb py 20 -0.339483 1 Sb py - 15 0.192538 1 Sb pz 21 0.187780 1 Sb pz - 11 0.157541 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-1.057862D-01 - MO Center= 3.2D-14, 1.4D-14, 1.6D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.515029 1 Sb pz 16 0.505400 1 Sb px - 15 -0.270196 1 Sb pz 13 -0.265145 1 Sb px - 21 -0.263519 1 Sb pz 19 -0.258592 1 Sb px - 17 0.240167 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.218360D-01 - MO Center= 3.1D-14, -1.5D-14, 1.7D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.072618 1 Sb s 5 -1.888175 1 Sb s - 34 -1.269558 1 Sb dxx 37 -1.269558 1 Sb dyy - 39 -1.269558 1 Sb dzz 28 -0.515513 1 Sb dxx - 31 -0.515513 1 Sb dyy 33 -0.515513 1 Sb dzz - 4 -0.444616 1 Sb s 3 -0.347808 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.696573D-01 - MO Center= -1.1D-14, 1.8D-14, 4.2D-15, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.221440 1 Sb py 17 1.192119 1 Sb py - 19 -0.467185 1 Sb px 16 -0.455970 1 Sb px - 14 -0.415196 1 Sb py 11 0.180246 1 Sb py - 13 0.158807 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.696573D-01 - MO Center= -1.5D-14, -6.6D-15, -9.1D-15, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.095131 1 Sb px 16 1.068842 1 Sb px - 21 0.635764 1 Sb pz 18 0.620502 1 Sb pz - 13 -0.372261 1 Sb px 20 0.351393 1 Sb py - 17 0.342958 1 Sb py 15 -0.216111 1 Sb pz - 10 0.161607 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.696573D-01 - MO Center= 2.1D-14, -9.5D-15, -1.7D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.142795 1 Sb pz 18 1.115362 1 Sb pz - 19 -0.556247 1 Sb px 16 -0.542894 1 Sb px - 15 -0.388463 1 Sb pz 20 -0.334055 1 Sb py - 17 -0.326036 1 Sb py 13 0.189081 1 Sb px - 12 0.168641 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.962451D-01 - MO Center= -2.0D-16, -9.4D-15, 3.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.682688 1 Sb dxy 36 -0.602358 1 Sb dxz - 29 -0.528846 1 Sb dxy 38 -0.261951 1 Sb dyz - 30 0.189313 1 Sb dxz 23 0.177130 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.962451D-01 - MO Center= 1.2D-15, 5.5D-15, 7.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.782860 1 Sb dyz 32 -0.560329 1 Sb dyz - 35 0.288689 1 Sb dxy 26 0.187674 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.962451D-01 - MO Center= -3.1D-14, -1.7D-14, -5.8D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.702594 1 Sb dxz 35 0.589954 1 Sb dxy - 30 -0.535102 1 Sb dxz 29 -0.185415 1 Sb dxy - 24 0.179225 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.962451D-01 - MO Center= -9.0D-16, 8.3D-16, 2.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.042819 1 Sb dzz 34 -0.532242 1 Sb dxx - 37 -0.510577 1 Sb dyy 33 -0.327744 1 Sb dzz - 28 0.167276 1 Sb dxx 31 0.160467 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 2.962451D-01 - MO Center= -9.5D-15, 5.9D-15, 5.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 -0.909307 1 Sb dyy 34 0.896823 1 Sb dxx - 31 0.285783 1 Sb dyy 28 -0.281859 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.831881D-01 - MO Center= -1.2D-15, 3.9D-16, -1.0D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.734571 1 Sb s 34 -2.593384 1 Sb dxx - 37 -2.593384 1 Sb dyy 39 -2.593384 1 Sb dzz - 28 -1.029896 1 Sb dxx 31 -1.029896 1 Sb dyy - 33 -1.029896 1 Sb dzz 5 0.766361 1 Sb s - 4 -0.495708 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 9 8 7 12 - overlap 1.000 1.000 0.748 0.781 0.893 1.000 0.959 0.828 0.849 0.877 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 11 14 13 15 16 18 17 19 21 - overlap 0.888 0.971 0.794 0.802 1.000 0.869 0.935 0.806 0.960 0.774 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 27 26 25 28 31 30 - overlap 0.659 0.818 0.974 1.000 0.869 0.793 0.814 1.000 0.640 0.746 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 29 32 33 34 36 35 37 38 39 - overlap 0.886 0.976 0.962 0.983 0.901 0.901 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7506 (Exact = 3.7500) - - - Task times cpu: 21.3s wall: 21.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.46000000 Hartree-Fock Exchange - 1.00000000 PWB6K (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1928.6 - Time prior to 1st pass: 1928.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6316.8058194981 -6.32D+03 1.51D-02 1.80D-01 1931.8 - 6.10D-03 1.71D-01 - d= 0,ls=0.0,diis 2 -6316.8224747019 -1.67D-02 2.54D-03 1.91D-03 1935.1 - 2.83D-03 1.44D-03 - d= 0,ls=0.0,diis 3 -6316.8233167184 -8.42D-04 8.39D-04 1.75D-04 1938.3 - 5.25D-04 1.67D-04 - d= 0,ls=0.0,diis 4 -6316.8233949649 -7.82D-05 9.96D-05 6.18D-07 1941.6 - 1.94D-04 1.14D-06 - d= 0,ls=0.0,diis 5 -6316.8233965660 -1.60D-06 1.17D-05 7.64D-09 1944.8 - 3.42D-05 3.31D-08 - d= 0,ls=0.0,diis 6 -6316.8233965978 -3.18D-08 6.49D-07 7.12D-11 1948.1 - 9.07D-07 1.76D-11 - - - Total DFT energy = -6316.823396597760 - One electron energy = -8693.045041088886 - Coulomb energy = 2543.982981962828 - Exchange-Corr. energy = -167.761337471702 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000064187 - - Total iterative time = 19.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.001715D+01 - MO Center= 1.8D-17, -3.7D-17, 5.2D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.967871 1 Sb dyy 22 -0.670630 1 Sb dxx - 27 -0.297241 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.549330D+00 - MO Center= -1.3D-16, 2.2D-16, 3.2D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.199398 1 Sb s 3 0.698651 1 Sb s - 2 -0.262866 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.048401D+00 - MO Center= 5.6D-17, -1.1D-16, 6.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.843732 1 Sb pz 13 0.810037 1 Sb px - 12 -0.498622 1 Sb pz 10 -0.478709 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-4.048401D+00 - MO Center= 1.8D-16, 6.4D-16, -4.9D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.836409 1 Sb px 15 -0.811853 1 Sb pz - 10 -0.494294 1 Sb px 12 0.479782 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.048401D+00 - MO Center= 8.6D-17, -1.2D-16, -4.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.163853 1 Sb py 11 -0.687805 1 Sb py - 8 -0.201213 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.505954D+00 - MO Center= -4.3D-16, -3.0D-16, 8.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.704548 1 Sb dxz 29 -0.674442 1 Sb dxy - 24 -0.626185 1 Sb dxz 23 0.247764 1 Sb dxy - 32 -0.160312 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.505954D+00 - MO Center= -1.2D-15, -3.3D-16, -4.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.689825 1 Sb dxy 30 0.690409 1 Sb dxz - 23 -0.620776 1 Sb dxy 24 -0.253630 1 Sb dxz - 32 0.232053 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.505954D+00 - MO Center= -1.3D-16, -3.3D-16, 7.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.818154 1 Sb dyz 26 -0.667919 1 Sb dyz - 29 -0.275132 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.505954D+00 - MO Center= -2.3D-17, -2.6D-16, -2.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.952350 1 Sb dyy 33 -0.883948 1 Sb dzz - 25 -0.349857 1 Sb dyy 27 0.324728 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.505954D+00 - MO Center= 7.0D-17, -5.8D-17, -3.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.060048 1 Sb dxx 33 -0.589308 1 Sb dzz - 31 -0.470740 1 Sb dyy 22 -0.389421 1 Sb dxx - 27 0.216489 1 Sb dzz 25 0.172932 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-5.731649D-01 - MO Center= -4.1D-15, 3.1D-15, 9.9D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.678408 1 Sb s 4 0.476282 1 Sb s - 6 0.422343 1 Sb s 3 0.233384 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.661358D-01 - MO Center= -3.9D-15, -1.7D-15, -3.4D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.754356 1 Sb pz 17 0.484335 1 Sb py - 15 -0.374585 1 Sb pz 14 -0.240502 1 Sb py - 21 -0.197073 1 Sb pz 12 0.168606 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-2.661358D-01 - MO Center= 2.6D-15, 2.3D-15, 2.1D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.896132 1 Sb px 13 -0.444985 1 Sb px - 19 -0.234111 1 Sb px 10 0.200294 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-2.661358D-01 - MO Center= 1.1D-14, -1.7D-14, 3.0D-14, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.757731 1 Sb py 18 -0.489866 1 Sb pz - 14 -0.376261 1 Sb py 15 0.243249 1 Sb pz - 20 -0.197954 1 Sb py 11 0.169360 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.243795D-01 - MO Center= -4.4D-13, -4.3D-13, 1.4D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.034999 1 Sb s 5 -1.903184 1 Sb s - 34 -1.249763 1 Sb dxx 37 -1.249763 1 Sb dyy - 39 -1.249763 1 Sb dzz 28 -0.492642 1 Sb dxx - 31 -0.492642 1 Sb dyy 33 -0.492642 1 Sb dzz - 4 -0.408191 1 Sb s 3 -0.344163 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.561592D-01 - MO Center= 7.0D-14, -4.0D-14, -2.5D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.852807 1 Sb px 20 -0.843471 1 Sb py - 16 0.749715 1 Sb px 17 -0.741508 1 Sb py - 21 -0.619736 1 Sb pz 18 -0.544819 1 Sb pz - 13 -0.251430 1 Sb px 14 0.248677 1 Sb py - 15 0.182714 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.561592D-01 - MO Center= 4.0D-14, 1.4D-14, 6.0D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.144277 1 Sb pz 18 1.005951 1 Sb pz - 19 0.705025 1 Sb px 16 0.619798 1 Sb px - 15 -0.337362 1 Sb pz 13 -0.207860 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.561592D-01 - MO Center= 3.5D-13, 4.8D-13, -1.7D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.046417 1 Sb py 17 0.919921 1 Sb py - 19 0.773598 1 Sb px 16 0.680082 1 Sb px - 21 -0.359656 1 Sb pz 18 -0.316179 1 Sb pz - 14 -0.308511 1 Sb py 13 -0.228077 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.587192D-01 - MO Center= 9.9D-16, -9.1D-16, 3.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.639876 1 Sb dxz 35 -0.536515 1 Sb dxy - 38 -0.534029 1 Sb dyz 30 -0.527522 1 Sb dxz - 24 0.176853 1 Sb dxz 29 0.172588 1 Sb dxy - 32 0.171788 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.587192D-01 - MO Center= 8.3D-16, -1.6D-15, -4.6D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.398568 1 Sb dxy 38 -1.139634 1 Sb dyz - 29 -0.449896 1 Sb dxy 32 0.366602 1 Sb dyz - 23 0.150829 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.587192D-01 - MO Center= -3.5D-14, 7.2D-17, -3.7D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.295454 1 Sb dyz 35 1.009128 1 Sb dxy - 36 0.752016 1 Sb dxz 32 -0.416726 1 Sb dyz - 29 -0.324620 1 Sb dxy 30 -0.241911 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.587192D-01 - MO Center= 1.1D-15, -6.3D-15, 1.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.037563 1 Sb dyy 39 -0.609016 1 Sb dzz - 34 -0.428547 1 Sb dxx 31 -0.333767 1 Sb dyy - 33 0.195911 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 2.587192D-01 - MO Center= -1.0D-15, -9.9D-16, -9.2D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.950633 1 Sb dxx 39 -0.846465 1 Sb dzz - 28 -0.305803 1 Sb dxx 33 0.272294 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.846105D-01 - MO Center= 2.4D-15, 3.2D-15, -1.4D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.787841 1 Sb s 34 -2.612193 1 Sb dxx - 37 -2.612193 1 Sb dyy 39 -2.612193 1 Sb dzz - 28 -1.066764 1 Sb dxx 31 -1.066764 1 Sb dyy - 33 -1.066764 1 Sb dzz 5 0.794704 1 Sb s - 4 -0.550742 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.001433D+01 - MO Center= -4.2D-16, -3.6D-16, 3.4D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.927035 1 Sb dxx 25 -0.765306 1 Sb dyy - 27 -0.161729 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.539788D+00 - MO Center= -1.1D-16, 1.7D-16, 1.2D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.190597 1 Sb s 3 0.697752 1 Sb s - 2 -0.262692 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.037544D+00 - MO Center= -3.4D-17, 4.0D-16, 6.7D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.867565 1 Sb py 15 -0.757559 1 Sb pz - 11 -0.512719 1 Sb py 12 0.447707 1 Sb pz - 13 0.214072 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-4.037544D+00 - MO Center= -2.4D-16, -4.0D-16, -1.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.878550 1 Sb pz 14 0.774390 1 Sb py - 12 -0.519211 1 Sb pz 11 -0.457654 1 Sb py - 9 -0.151896 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.037544D+00 - MO Center= -2.2D-16, 1.4D-16, 1.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.151392 1 Sb px 10 -0.680457 1 Sb px - 7 -0.199069 1 Sb px 15 0.163234 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.494859D+00 - MO Center= 3.6D-16, -3.9D-18, -4.0D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.845357 1 Sb dxz 24 -0.677678 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.494859D+00 - MO Center= -1.6D-17, 5.4D-17, -4.8D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.799515 1 Sb dyz 26 -0.660844 1 Sb dyz - 29 0.408459 1 Sb dxy 23 -0.150000 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.494859D+00 - MO Center= -2.3D-16, 1.5D-16, 4.9D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.799488 1 Sb dxy 23 -0.660834 1 Sb dxy - 32 -0.408614 1 Sb dyz 26 0.150057 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.494859D+00 - MO Center= -4.0D-18, -1.7D-16, -1.7D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.940769 1 Sb dzz 31 0.903416 1 Sb dyy - 27 0.345483 1 Sb dzz 25 -0.331765 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.494859D+00 - MO Center= -2.0D-17, 7.4D-17, -2.6D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.064783 1 Sb dxx 31 -0.564615 1 Sb dyy - 33 -0.500168 1 Sb dzz 22 -0.391025 1 Sb dxx - 25 0.207346 1 Sb dyy 27 0.183679 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-4.537156D-01 - MO Center= -8.8D-16, 2.7D-15, 2.4D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.634035 1 Sb s 4 0.537066 1 Sb s - 6 0.505257 1 Sb s 3 0.235334 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-8.153656D-02 - MO Center= -2.2D-15, 4.7D-15, 2.4D-15, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.710192 1 Sb px 19 -0.428508 1 Sb px - 13 -0.380300 1 Sb px 10 0.172211 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-8.153656D-02 - MO Center= -6.6D-15, 8.4D-15, -6.2D-15, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.702418 1 Sb pz 21 -0.423817 1 Sb pz - 15 -0.376138 1 Sb pz 12 0.170327 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-8.153656D-02 - MO Center= -9.3D-15, 7.4D-15, 5.1D-15, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.709460 1 Sb py 20 -0.428066 1 Sb py - 14 -0.379908 1 Sb py 11 0.172034 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.411353D-01 - MO Center= -1.3D-13, 4.7D-14, 1.0D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.125412 1 Sb s 5 -1.890932 1 Sb s - 34 -1.293515 1 Sb dxx 37 -1.293515 1 Sb dyy - 39 -1.293515 1 Sb dzz 28 -0.516495 1 Sb dxx - 31 -0.516495 1 Sb dyy 33 -0.516495 1 Sb dzz - 4 -0.434585 1 Sb s 3 -0.347258 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.944301D-01 - MO Center= 1.5D-13, -1.6D-14, -4.9D-14, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.251346 1 Sb px 19 1.244787 1 Sb px - 13 -0.440305 1 Sb px 18 -0.378292 1 Sb pz - 21 -0.376309 1 Sb pz 10 0.191176 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.944301D-01 - MO Center= 4.0D-16, -4.6D-14, 2.1D-15, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.305600 1 Sb py 20 1.298756 1 Sb py - 14 -0.459395 1 Sb py 11 0.199465 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.944301D-01 - MO Center= -2.0D-14, -3.1D-15, -6.5D-14, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.249773 1 Sb pz 21 1.243222 1 Sb pz - 15 -0.439752 1 Sb pz 16 0.377707 1 Sb px - 19 0.375727 1 Sb px 12 0.190936 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.262179D-01 - MO Center= 1.8D-14, 4.2D-15, 3.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.376863 1 Sb dxy 36 1.119553 1 Sb dxz - 29 -0.429534 1 Sb dxy 30 -0.349262 1 Sb dxz - 38 -0.337399 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 3.262179D-01 - MO Center= -9.1D-16, 2.7D-15, -5.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.417436 1 Sb dxz 35 -1.094143 1 Sb dxy - 30 -0.442191 1 Sb dxz 29 0.341335 1 Sb dxy - 38 0.238249 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 3.262179D-01 - MO Center= -3.5D-16, -2.7D-15, -1.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.758534 1 Sb dyz 32 -0.548602 1 Sb dyz - 35 0.412417 1 Sb dxy 26 0.183328 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.262179D-01 - MO Center= -1.2D-16, -1.2D-14, 1.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.955807 1 Sb dyy 39 -0.839248 1 Sb dzz - 31 -0.298179 1 Sb dyy 33 0.261816 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 3.262179D-01 - MO Center= 1.4D-15, 6.7D-18, -1.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.036386 1 Sb dxx 39 -0.619138 1 Sb dzz - 37 -0.417248 1 Sb dyy 28 -0.323317 1 Sb dxx - 33 0.193150 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 8.189188D-01 - MO Center= -9.2D-16, -2.5D-16, -9.9D-17, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.701877 1 Sb s 34 -2.591501 1 Sb dxx - 37 -2.591501 1 Sb dyy 39 -2.591501 1 Sb dzz - 28 -1.056774 1 Sb dxx 31 -1.056774 1 Sb dyy - 33 -1.056774 1 Sb dzz 5 0.816492 1 Sb s - 4 -0.545323 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 4 6 8 9 7 11 - overlap 1.000 1.000 0.641 0.770 0.762 1.000 0.969 0.770 0.756 0.908 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 13 14 15 18 16 16 19 21 - overlap 0.905 0.874 0.881 0.885 1.000 0.773 0.652 0.697 0.921 0.862 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 26 25 27 28 29 31 - overlap 0.930 0.995 0.995 1.000 0.871 0.960 0.900 1.000 0.728 0.946 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 33 32 34 35 36 37 38 39 - overlap 0.769 0.853 0.738 0.831 0.952 0.952 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7507 (Exact = 3.7500) - - - Task times cpu: 21.4s wall: 21.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.61441290 Hartree-Fock Exchange - 1.00000000 DLDF (K Pernal, R Podeszwa, K Patkowski, K Szalewicz, Phys.Rev.Lett. 103, 263201 (2009) doi:10.1103/PhysRevLett.103.263201) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 1949.9 - Time prior to 1st pass: 1949.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6318.6296275948 -6.32D+03 1.46D-02 9.18D-02 1953.2 - 8.22D-03 8.25D-02 - d= 0,ls=0.0,diis 2 -6318.6487721530 -1.91D-02 2.34D-03 1.48D-03 1956.4 - 4.83D-03 1.38D-03 - d= 0,ls=0.0,diis 3 -6318.6498297032 -1.06D-03 8.24D-04 8.20D-05 1959.6 - 1.06D-03 8.52D-05 - d= 0,ls=0.0,diis 4 -6318.6498943697 -6.47D-05 1.74D-04 3.35D-06 1962.8 - 4.25D-04 3.52D-06 - d= 0,ls=0.0,diis 5 -6318.6498976748 -3.31D-06 5.00D-06 4.04D-09 1966.0 - 2.71D-05 5.22D-09 - d= 0,ls=0.0,diis 6 -6318.6498976806 -5.81D-09 6.45D-07 6.12D-11 1969.3 - 5.72D-07 4.71D-11 - - - Total DFT energy = -6318.649897680574 - One electron energy = -8692.858453755294 - Coulomb energy = 2543.805915425398 - Exchange-Corr. energy = -169.597359350677 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000054838 - - Total iterative time = 19.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.024251D+01 - MO Center= -1.9D-16, -9.6D-17, -1.3D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.989740 1 Sb dxx 27 -0.572016 1 Sb dzz - 25 -0.417725 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.699049D+00 - MO Center= -1.6D-16, 3.3D-16, -2.0D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.195374 1 Sb s 3 0.699672 1 Sb s - 2 -0.261897 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.173444D+00 - MO Center= -1.5D-16, 1.2D-16, -6.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.946423 1 Sb px 14 0.688459 1 Sb py - 10 -0.558450 1 Sb px 11 -0.406235 1 Sb py - 7 -0.163245 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-4.173444D+00 - MO Center= -8.0D-17, 9.8D-17, 2.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.946123 1 Sb py 13 -0.690469 1 Sb px - 11 -0.558273 1 Sb py 10 0.407421 1 Sb px - 8 -0.163194 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.173444D+00 - MO Center= -1.4D-16, 6.8D-16, -3.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.169793 1 Sb pz 12 -0.690252 1 Sb pz - 9 -0.201774 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.574865D+00 - MO Center= 1.8D-16, -5.4D-17, 2.6D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 -0.935940 1 Sb dyy 28 0.868885 1 Sb dxx - 25 0.342978 1 Sb dyy 22 -0.318406 1 Sb dxx - 32 -0.255189 1 Sb dyz 30 0.215023 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.574865D+00 - MO Center= 3.0D-17, -1.6D-16, 3.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.802787 1 Sb dyz 26 -0.660637 1 Sb dyz - 30 -0.207851 1 Sb dxz 31 -0.170593 1 Sb dyy - - Vector 21 Occ=1.000000D+00 E=-1.574865D+00 - MO Center= -2.7D-16, -4.2D-16, 9.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.687618 1 Sb dxz 29 -0.679255 1 Sb dxy - 24 -0.618433 1 Sb dxz 23 0.248915 1 Sb dxy - 32 0.247926 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.574865D+00 - MO Center= 5.9D-16, 8.2D-17, -1.1D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.699706 1 Sb dxy 30 0.670520 1 Sb dxz - 23 -0.622863 1 Sb dxy 24 -0.245714 1 Sb dxz - - Vector 23 Occ=1.000000D+00 E=-1.574865D+00 - MO Center= 9.5D-17, 8.8D-17, 7.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.053581 1 Sb dzz 28 -0.599802 1 Sb dxx - 31 -0.453780 1 Sb dyy 27 -0.386088 1 Sb dzz - 22 0.219799 1 Sb dxx 25 0.166289 1 Sb dyy - 29 0.153187 1 Sb dxy - - Vector 24 Occ=1.000000D+00 E=-6.151012D-01 - MO Center= -3.0D-15, 4.3D-15, -2.6D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.687342 1 Sb s 4 0.459399 1 Sb s - 6 0.381973 1 Sb s 3 0.232544 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.922552D-01 - MO Center= 8.6D-15, -5.3D-15, -6.2D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.913159 1 Sb py 14 -0.450371 1 Sb py - 20 -0.216696 1 Sb py 11 0.202245 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-2.922552D-01 - MO Center= -3.4D-15, 5.7D-16, 4.5D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.913306 1 Sb px 13 -0.450443 1 Sb px - 19 -0.216731 1 Sb px 10 0.202278 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-2.922552D-01 - MO Center= -5.3D-16, -4.1D-15, 1.5D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.908218 1 Sb pz 15 -0.447934 1 Sb pz - 21 -0.215524 1 Sb pz 12 0.201151 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.421477D-01 - MO Center= -7.9D-14, 1.3D-13, -5.2D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.096460 1 Sb s 5 -1.899640 1 Sb s - 34 -1.276301 1 Sb dxx 37 -1.276301 1 Sb dyy - 39 -1.276301 1 Sb dzz 28 -0.496209 1 Sb dxx - 31 -0.496209 1 Sb dyy 33 -0.496209 1 Sb dzz - 4 -0.397940 1 Sb s 3 -0.342235 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.697430D-01 - MO Center= -2.2D-14, -9.2D-14, 3.3D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.257756 1 Sb py 17 1.092049 1 Sb py - 19 0.496457 1 Sb px 16 0.431050 1 Sb px - 14 -0.363963 1 Sb py 11 0.156638 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.697430D-01 - MO Center= 1.2D-13, -7.6D-14, 2.3D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.245585 1 Sb px 16 1.081482 1 Sb px - 20 -0.483133 1 Sb py 17 -0.419481 1 Sb py - 13 -0.360442 1 Sb px 21 0.214511 1 Sb pz - 18 0.186250 1 Sb pz 10 0.155123 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.697430D-01 - MO Center= -4.2D-15, -3.9D-15, 2.4D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.335067 1 Sb pz 18 1.159175 1 Sb pz - 15 -0.386335 1 Sb pz 19 -0.181555 1 Sb px - 12 0.166266 1 Sb pz 16 -0.157635 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.730954D-01 - MO Center= 1.1D-15, -5.9D-16, -6.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.652697 1 Sb dxz 38 -0.651091 1 Sb dyz - 30 -0.529096 1 Sb dxz 35 0.327225 1 Sb dxy - 32 0.208441 1 Sb dyz 24 0.176907 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 2.730954D-01 - MO Center= 1.7D-15, -5.3D-15, 4.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.372161 1 Sb dxy 38 -0.974551 1 Sb dyz - 36 -0.655611 1 Sb dxz 29 -0.439285 1 Sb dxy - 32 0.311994 1 Sb dyz 30 0.209888 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.730954D-01 - MO Center= -2.6D-14, 3.8D-14, -3.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.374293 1 Sb dyz 35 1.128045 1 Sb dxy - 32 -0.439968 1 Sb dyz 29 -0.361133 1 Sb dxy - 36 0.318065 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.730954D-01 - MO Center= 1.0D-14, 1.2D-14, 1.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.978118 1 Sb dyy 34 -0.802185 1 Sb dxx - 31 -0.313136 1 Sb dyy 28 0.256812 1 Sb dxx - 39 -0.175933 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 2.730954D-01 - MO Center= 6.1D-16, 1.8D-15, 1.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.027867 1 Sb dzz 34 -0.666303 1 Sb dxx - 37 -0.361564 1 Sb dyy 33 -0.329062 1 Sb dzz - 28 0.213311 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 8.055323D-01 - MO Center= -3.2D-15, -2.5D-15, -5.3D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.754839 1 Sb s 34 -2.611112 1 Sb dxx - 37 -2.611112 1 Sb dyy 39 -2.611112 1 Sb dzz - 28 -1.098582 1 Sb dxx 31 -1.098582 1 Sb dyy - 33 -1.098582 1 Sb dzz 5 0.851763 1 Sb s - 4 -0.609144 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.023973D+01 - MO Center= -2.3D-16, -1.1D-17, 2.1D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.870594 1 Sb dxx 27 -0.849317 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.687493D+00 - MO Center= -2.5D-16, 4.5D-16, -1.6D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.180427 1 Sb s 3 0.698208 1 Sb s - 2 -0.261555 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.161497D+00 - MO Center= -1.1D-15, 1.4D-17, -2.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.997976 1 Sb px 14 0.614047 1 Sb py - 10 -0.588895 1 Sb px 11 -0.362343 1 Sb py - 7 -0.172152 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-4.161497D+00 - MO Center= 1.6D-17, -8.6D-17, -2.0D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.960617 1 Sb py 13 -0.584492 1 Sb px - 11 -0.566850 1 Sb py 10 0.344903 1 Sb px - 15 -0.330133 1 Sb pz 12 0.194808 1 Sb pz - 8 -0.165708 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.161497D+00 - MO Center= 2.1D-16, 4.3D-17, 2.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.124287 1 Sb pz 12 -0.663430 1 Sb pz - 14 0.271229 1 Sb py 9 -0.193941 1 Sb pz - 13 -0.189254 1 Sb px 11 -0.160049 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.566194D+00 - MO Center= 3.5D-16, -3.1D-16, -9.4D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.952613 1 Sb dxx 31 -0.695075 1 Sb dyy - 32 -0.617770 1 Sb dyz 22 -0.348944 1 Sb dxx - 30 0.306553 1 Sb dxz 33 -0.257538 1 Sb dzz - 25 0.254607 1 Sb dyy 26 0.226290 1 Sb dyz - 29 -0.154315 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.566194D+00 - MO Center= 4.0D-16, -2.5D-16, -7.2D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.443516 1 Sb dxz 32 -0.932243 1 Sb dyz - 24 -0.528763 1 Sb dxz 31 0.364825 1 Sb dyy - 26 0.341482 1 Sb dyz 28 -0.295316 1 Sb dxx - - Vector 21 Occ=1.000000D+00 E=-1.566194D+00 - MO Center= -4.0D-16, -2.9D-16, -4.7D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.160039 1 Sb dyz 30 1.057691 1 Sb dxz - 29 0.489828 1 Sb dxy 31 -0.437483 1 Sb dyy - 26 -0.424924 1 Sb dyz 33 0.402299 1 Sb dzz - 24 -0.387434 1 Sb dxz 23 -0.179425 1 Sb dxy - 25 0.160251 1 Sb dyy - - Vector 22 Occ=1.000000D+00 E=-1.566194D+00 - MO Center= -1.9D-17, 1.6D-16, 4.1D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.721953 1 Sb dxy 23 -0.630754 1 Sb dxy - 33 -0.355458 1 Sb dzz 32 -0.227990 1 Sb dyz - 31 0.212906 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.566194D+00 - MO Center= 8.0D-17, -6.6D-17, -1.7D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.882274 1 Sb dzz 32 0.874583 1 Sb dyz - 31 0.533679 1 Sb dyy 29 -0.417407 1 Sb dxy - 28 0.348595 1 Sb dxx 27 0.323179 1 Sb dzz - 30 0.323540 1 Sb dxz 26 -0.320361 1 Sb dyz - 25 -0.195488 1 Sb dyy 23 0.152897 1 Sb dxy - - Vector 24 Occ=1.000000D+00 E=-4.785673D-01 - MO Center= -9.0D-15, 6.1D-15, -2.9D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.754594 1 Sb s 4 0.532317 1 Sb s - 5 0.476813 1 Sb s 3 0.211497 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.067237D-01 - MO Center= 5.1D-15, 7.9D-16, -5.0D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.534808 1 Sb px 16 -0.471530 1 Sb px - 13 0.280769 1 Sb px 20 -0.276252 1 Sb py - 17 0.243567 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-1.067237D-01 - MO Center= -4.6D-15, 2.9D-15, -2.8D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.535118 1 Sb py 17 -0.471804 1 Sb py - 14 0.280932 1 Sb py 19 0.280297 1 Sb px - 16 -0.247133 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-1.067237D-01 - MO Center= -3.5D-15, 1.2D-15, 1.3D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.600983 1 Sb pz 18 -0.529876 1 Sb pz - 15 0.315511 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 7.479090D-02 - MO Center= -3.6D-14, -2.9D-15, -4.8D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.111968 1 Sb s 5 -1.961754 1 Sb s - 34 -1.301408 1 Sb dxx 37 -1.301408 1 Sb dyy - 39 -1.301408 1 Sb dzz 28 -0.478772 1 Sb dxx - 31 -0.478772 1 Sb dyy 33 -0.478772 1 Sb dzz - 4 -0.391930 1 Sb s 3 -0.356006 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.850912D-01 - MO Center= 1.2D-15, -4.5D-15, -3.3D-16, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.346729 1 Sb py 20 1.189404 1 Sb py - 14 -0.490589 1 Sb py 16 -0.350780 1 Sb px - 19 -0.309802 1 Sb px 11 0.213553 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.850912D-01 - MO Center= -7.6D-15, -3.8D-15, 1.3D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.161075 1 Sb pz 21 1.025438 1 Sb pz - 16 -0.733131 1 Sb px 19 -0.647486 1 Sb px - 15 -0.422959 1 Sb pz 13 0.267067 1 Sb px - 17 -0.230844 1 Sb py 20 -0.203877 1 Sb py - 12 0.184113 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.850912D-01 - MO Center= 4.2D-14, 8.5D-15, 2.9D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.130636 1 Sb px 19 0.998555 1 Sb px - 18 0.767222 1 Sb pz 21 0.677595 1 Sb pz - 13 -0.411871 1 Sb px 15 -0.279485 1 Sb pz - 17 0.268138 1 Sb py 20 0.236814 1 Sb py - 10 0.179286 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.987336D-01 - MO Center= 1.8D-15, -1.9D-15, 5.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.366944 1 Sb dxz 38 -1.152652 1 Sb dyz - 30 -0.421675 1 Sb dxz 32 0.355570 1 Sb dyz - 35 -0.257016 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.987336D-01 - MO Center= 6.7D-16, 7.3D-16, 1.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.386833 1 Sb dyz 36 1.154990 1 Sb dxz - 32 -0.427810 1 Sb dyz 30 -0.356291 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.987336D-01 - MO Center= 6.3D-15, -3.4D-15, -8.2D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.786408 1 Sb dxy 29 -0.551071 1 Sb dxy - 36 0.246296 1 Sb dxz 23 0.183538 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.987336D-01 - MO Center= -4.7D-17, -5.8D-15, 2.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.957757 1 Sb dyy 39 -0.836406 1 Sb dzz - 31 -0.295449 1 Sb dyy 33 0.258015 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 2.987336D-01 - MO Center= 6.2D-15, -6.8D-16, -3.8D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.035861 1 Sb dxx 39 -0.623024 1 Sb dzz - 37 -0.412837 1 Sb dyy 28 -0.319542 1 Sb dxx - 33 0.192190 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.995774D-01 - MO Center= -4.7D-16, 1.7D-15, 3.3D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.702789 1 Sb s 34 -2.604488 1 Sb dxx - 37 -2.604488 1 Sb dyy 39 -2.604488 1 Sb dzz - 28 -1.124037 1 Sb dxx 31 -1.124037 1 Sb dyy - 33 -1.124037 1 Sb dzz 5 0.907345 1 Sb s - 4 -0.658227 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 8 7 7 11 - overlap 1.000 1.000 0.817 0.819 0.983 1.000 0.745 0.658 0.743 0.854 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 10 13 14 15 16 17 18 19 20 - overlap 0.987 0.841 0.912 0.915 1.000 0.996 0.947 0.949 0.921 0.641 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 26 25 27 28 29 31 - overlap 0.694 0.871 0.854 0.997 0.848 0.847 0.955 0.997 0.770 0.732 + beta 23 21 22 24 26 27 25 28 29 31 + overlap 0.980 0.976 0.967 1.000 0.772 0.655 0.875 1.000 0.986 0.805 alpha 31 32 33 34 35 36 37 38 39 beta 30 32 34 33 35 36 37 38 39 - overlap 0.840 0.897 0.733 0.670 0.724 0.724 1.000 1.000 1.000 + overlap 0.803 0.736 0.618 0.610 0.735 0.750 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7575 (Exact = 3.7500) - - - Task times cpu: 21.2s wall: 21.2s + = 3.7514 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.06E-4 3.08E-4 3.08E-4 5.13E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:xcrho 54 63 66 0.18 0.19 0.19 0.18 0.18 0.19 2.89E-3 0.0 0.0 0.0 +dft:tabcd 54 63 66 0.24 0.25 0.26 0.25 0.25 0.26 3.99E-3 0.0 0.0 0.0 +dft:ebf 54 63 66 6.00E-2 6.50E-2 7.30E-2 6.19E-2 6.43E-2 6.97E-2 1.06E-3 0.0 0.0 0.0 +dft:excf 54 63 66 5.00E-3 5.75E-3 7.00E-3 6.35E-3 6.73E-3 7.14E-3 1.08E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 4.25E-3 5.00E-3 3.32E-3 3.32E-3 3.33E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.82E-5 5.01E-5 5.22E-5 8.70E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.25E-3 2.00E-3 1.93E-3 1.94E-3 1.94E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 4.75E-3 6.00E-3 6.16E-3 6.16E-3 6.17E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.75E-3 4.00E-3 5.68E-3 5.79E-3 5.83E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.00E-3 1.00E-2 1.27E-2 1.28E-2 1.28E-2 1.28E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -55322,12 +11700,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PerdewBurkeErnzerhof Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -55339,7 +11716,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -55354,7 +11731,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -55363,17 +11740,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 FT97 (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -6312.62469178 - + Non-variational initial energy ------------------------------ @@ -55382,516 +11754,603 @@ set dft:direct F 2-e energy = 2378.755459 HOMO = -0.153665 LUMO = -0.153665 + + Time after variat. SCF: 20.8 + Time prior to 1st pass: 20.8 - Time after variat. SCF: 1971.1 - Time prior to 1st pass: 1971.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 + Heap Space remaining (MW): 13.01 13008244 Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.3957525723 -6.32D+03 1.75D-02 3.96D-01 1974.3 - 1.28D-02 4.04D-01 - d= 0,ls=0.0,diis 2 -6315.4147048037 -1.90D-02 9.37D-03 4.73D-03 1977.5 - 4.57D-03 1.95D-03 - d= 0,ls=0.0,diis 3 -6315.4170112690 -2.31D-03 3.13D-03 2.07D-03 1980.6 - 1.71D-03 1.37D-03 - d= 0,ls=0.0,diis 4 -6315.4182507355 -1.24D-03 1.91D-04 4.10D-06 1983.8 - 8.52D-05 2.46D-06 - d= 0,ls=0.0,diis 5 -6315.4182544926 -3.76D-06 4.10D-06 9.48D-10 1987.0 - 9.51D-06 5.58D-09 - d= 0,ls=0.0,diis 6 -6315.4182544949 -2.32D-09 8.42D-07 6.64D-11 1990.1 - 6.04D-07 7.56D-11 + d= 0,ls=0.0,diis 1 -6311.9680928736 -6.31D+03 1.51D-02 8.50D-01 20.9 + 7.83D-03 8.53D-01 + d= 0,ls=0.0,diis 2 -6311.9806590245 -1.26D-02 7.63D-03 2.88D-03 21.1 + 5.01D-03 1.45D-03 + d= 0,ls=0.0,diis 3 -6311.9819202178 -1.26D-03 2.84D-03 1.60D-03 21.3 + 1.87D-03 1.03D-03 + d= 0,ls=0.0,diis 4 -6311.9829663753 -1.05D-03 1.78D-04 2.71D-06 21.5 + 1.03D-04 1.22D-06 + d= 0,ls=0.0,diis 5 -6311.9829690370 -2.66D-06 9.25D-06 9.10D-09 21.7 + 9.24D-06 4.09D-09 + d= 0,ls=0.0,diis 6 -6311.9829690462 -9.21D-09 1.42D-07 1.21D-12 21.9 + 1.35D-07 1.68D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -6315.418254494936 - One electron energy = -8692.040107237572 - Coulomb energy = 2542.932053482523 - Exchange-Corr. energy = -166.310200739888 + Total DFT energy = -6311.982969046186 + One electron energy = -8690.850494571039 + Coulomb energy = 2541.701047864929 + Exchange-Corr. energy = -162.833522340075 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 51.000000086764 - - Total iterative time = 19.0s + Numeric. integr. density = 51.000000094463 + Total iterative time = 1.2s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.924933D+01 - MO Center= -1.2D-15, 6.5D-15, 1.4D-15, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-1.921920D+01 + MO Center= -3.0D-16, -3.3D-16, -6.7D-16, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.933498 1 Sb dyz 25 0.697845 1 Sb dyy - 27 -0.698829 1 Sb dzz 23 -0.357300 1 Sb dxy - - Vector 15 Occ=1.000000D+00 E=-5.085325D+00 - MO Center= -9.0D-13, -4.8D-13, -4.5D-14, r^2= 2.1D-01 + 26 1.021562 1 Sb dyz 23 1.010928 1 Sb dxy + 24 0.785604 1 Sb dxz 27 -0.299440 1 Sb dzz + 22 0.181589 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-5.030947D+00 + MO Center= 1.1D-15, -5.8D-16, 2.0D-16, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.199527 1 Sb s 3 0.694794 1 Sb s - 2 -0.265355 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.671208D+00 - MO Center= -3.1D-13, -1.2D-13, -3.0D-13, r^2= 2.4D-01 + 4 1.195329 1 Sb s 3 0.695804 1 Sb s + 2 -0.265483 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.622462D+00 + MO Center= -2.9D-16, 4.9D-16, -2.7D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.088837 1 Sb pz 12 -0.645332 1 Sb pz - 13 -0.424473 1 Sb px 10 0.251577 1 Sb px - 9 -0.189039 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.671208D+00 - MO Center= 1.7D-14, -4.4D-13, 1.5D-13, r^2= 2.4D-01 + 13 1.054115 1 Sb px 10 -0.625438 1 Sb px + 14 -0.409167 1 Sb py 15 0.301028 1 Sb pz + 11 0.242771 1 Sb py 7 -0.183324 1 Sb px + 12 -0.178609 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.622462D+00 + MO Center= 7.2D-16, 2.6D-16, 2.3D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.964637 1 Sb px 10 -0.571721 1 Sb px - 14 -0.519881 1 Sb py 15 0.413720 1 Sb pz - 11 0.308123 1 Sb py 12 -0.245204 1 Sb pz - 7 -0.167476 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.671208D+00 - MO Center= -8.8D-14, 3.8D-13, 2.5D-14, r^2= 2.4D-01 + 14 1.006592 1 Sb py 11 -0.597241 1 Sb py + 13 0.488529 1 Sb px 15 -0.342498 1 Sb pz + 10 -0.289859 1 Sb px 12 0.203214 1 Sb pz + 8 -0.175059 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.622462D+00 + MO Center= 3.9D-16, 2.3D-16, -5.0D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.046646 1 Sb py 11 -0.620326 1 Sb py - 13 0.511140 1 Sb px 10 -0.302942 1 Sb px - 8 -0.181713 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.300966D+00 - MO Center= 7.2D-14, -2.2D-14, 4.0D-14, r^2= 3.5D-01 + 15 1.077623 1 Sb pz 12 -0.639386 1 Sb pz + 14 0.434221 1 Sb py 11 -0.257637 1 Sb py + 9 -0.187413 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.262760D+00 + MO Center= 2.8D-15, -8.2D-16, -8.8D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.677443 1 Sb dxz 24 -0.619464 1 Sb dxz - 32 -0.622196 1 Sb dyz 29 -0.291510 1 Sb dxy - 26 0.229771 1 Sb dyz 31 -0.179163 1 Sb dyy - - Vector 20 Occ=1.000000D+00 E=-1.300966D+00 - MO Center= 1.2D-13, -2.1D-14, -1.2D-13, r^2= 3.5D-01 + 28 1.039346 1 Sb dxx 31 -0.640191 1 Sb dyy + 33 -0.399155 1 Sb dzz 22 -0.383961 1 Sb dxx + 29 -0.253139 1 Sb dxy 25 0.236503 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.262760D+00 + MO Center= 2.1D-16, -2.2D-17, 1.5D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.132598 1 Sb dxy 32 -0.772954 1 Sb dyz - 33 0.667411 1 Sb dzz 28 -0.522141 1 Sb dxx - 23 -0.418258 1 Sb dxy 26 0.285445 1 Sb dyz - 27 -0.246469 1 Sb dzz 22 0.192822 1 Sb dxx - 30 -0.156279 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.300966D+00 - MO Center= 7.9D-14, 1.3D-13, 6.5D-14, r^2= 3.5D-01 + 33 0.981276 1 Sb dzz 31 -0.836244 1 Sb dyy + 27 -0.362508 1 Sb dzz 25 0.308930 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.262760D+00 + MO Center= -5.2D-16, -1.8D-16, 1.6D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.477184 1 Sb dyz 29 0.813092 1 Sb dxy - 30 0.682193 1 Sb dxz 26 -0.545511 1 Sb dyz - 23 -0.300267 1 Sb dxy 24 -0.251928 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.300966D+00 - MO Center= 9.7D-14, 1.2D-13, -4.3D-14, r^2= 3.5D-01 + 29 1.689687 1 Sb dxy 23 -0.624213 1 Sb dxy + 30 0.602074 1 Sb dxz 32 -0.280444 1 Sb dyz + 24 -0.222421 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.262760D+00 + MO Center= 8.8D-17, 4.5D-17, -1.0D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.020288 1 Sb dxy 33 -0.806853 1 Sb dzz - 31 0.585391 1 Sb dyy 32 -0.460312 1 Sb dyz - 23 -0.376783 1 Sb dxy 27 0.297964 1 Sb dzz - 28 0.221462 1 Sb dxx 25 -0.216180 1 Sb dyy - 30 0.211304 1 Sb dxz 26 0.169989 1 Sb dyz - - Vector 23 Occ=1.000000D+00 E=-1.300966D+00 - MO Center= 1.5D-13, 1.5D-13, -1.6D-14, r^2= 3.5D-01 + 30 1.723994 1 Sb dxz 24 -0.636887 1 Sb dxz + 29 -0.565982 1 Sb dxy 32 0.279605 1 Sb dyz + 23 0.209088 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.262760D+00 + MO Center= -6.1D-17, 1.1D-16, -2.3D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.884735 1 Sb dxx 31 -0.855408 1 Sb dyy - 29 0.559591 1 Sb dxy 22 -0.326724 1 Sb dxx - 25 0.315894 1 Sb dyy 23 -0.206652 1 Sb dxy - 30 -0.186357 1 Sb dxz - - Vector 24 Occ=1.000000D+00 E=-4.370223D-01 - MO Center= -8.2D-12, -7.2D-12, 2.0D-12, r^2= 1.7D+00 + 32 1.791621 1 Sb dyz 26 -0.661870 1 Sb dyz + 29 0.360042 1 Sb dxy 30 -0.172392 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-4.353022D-01 + MO Center= 2.2D-14, -5.4D-15, -2.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.665620 1 Sb s 4 0.538854 1 Sb s - 6 0.432381 1 Sb s 3 0.240013 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.795501D-01 - MO Center= 1.3D-11, 8.5D-12, 1.4D-13, r^2= 2.8D+00 + 5 0.663442 1 Sb s 4 0.513568 1 Sb s + 6 0.431323 1 Sb s 3 0.237408 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.813903D-01 + MO Center= -1.6D-14, -8.9D-15, -1.1D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.647908 1 Sb py 16 0.550531 1 Sb px - 14 -0.325649 1 Sb py 13 -0.276706 1 Sb px - 20 -0.204580 1 Sb py 18 -0.176779 1 Sb pz - 19 -0.173833 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-1.795501D-01 - MO Center= 9.4D-13, -6.2D-12, -5.4D-12, r^2= 2.8D+00 + 16 0.792984 1 Sb px 13 -0.401921 1 Sb px + 19 -0.264559 1 Sb px 18 0.236264 1 Sb pz + 17 0.225471 1 Sb py 10 0.182094 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-1.813903D-01 + MO Center= 1.2D-14, -4.4D-15, -8.0D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.543700 1 Sb py 16 -0.489701 1 Sb px - 18 0.467657 1 Sb pz 14 -0.273273 1 Sb py - 13 0.246132 1 Sb px 15 -0.235052 1 Sb pz - 20 -0.171676 1 Sb py 19 0.154625 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-1.795501D-01 - MO Center= -6.7D-12, -2.0D-12, 9.8D-12, r^2= 2.8D+00 + 17 0.801280 1 Sb py 14 -0.406126 1 Sb py + 16 -0.270333 1 Sb px 20 -0.267327 1 Sb py + 11 0.183999 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-1.813903D-01 + MO Center= 9.2D-15, -4.1D-15, 5.5D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.710046 1 Sb pz 16 0.459596 1 Sb px - 15 -0.356881 1 Sb pz 13 -0.231001 1 Sb px - 21 -0.224200 1 Sb pz 17 -0.196788 1 Sb py - 12 0.161296 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 8.604340D-02 - MO Center= -1.0D-10, 2.1D-11, -5.4D-11, r^2= 6.1D+00 + 18 0.811979 1 Sb pz 15 -0.411548 1 Sb pz + 21 -0.270896 1 Sb pz 17 -0.206381 1 Sb py + 12 0.186456 1 Sb pz 16 -0.183242 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 8.090982D-02 + MO Center= -1.2D-13, 4.3D-15, -8.6D-14, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.848871 1 Sb s 5 -1.916497 1 Sb s - 34 -1.166024 1 Sb dxx 37 -1.166024 1 Sb dyy - 39 -1.166024 1 Sb dzz 28 -0.466835 1 Sb dxx - 31 -0.466835 1 Sb dyy 33 -0.466835 1 Sb dzz - 4 -0.404402 1 Sb s 3 -0.344399 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.220299D-01 - MO Center= 9.5D-11, 2.6D-11, 4.4D-11, r^2= 7.5D+00 + 6 4.950318 1 Sb s 5 -1.908646 1 Sb s + 34 -1.212408 1 Sb dxx 37 -1.212408 1 Sb dyy + 39 -1.212408 1 Sb dzz 28 -0.484087 1 Sb dxx + 31 -0.484087 1 Sb dyy 33 -0.484087 1 Sb dzz + 4 -0.414759 1 Sb s 3 -0.346148 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.156633D-01 + MO Center= 3.6D-15, 3.1D-14, 1.3D-14, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.176253 1 Sb px 16 1.061778 1 Sb px - 21 0.551990 1 Sb pz 18 0.498269 1 Sb pz - 13 -0.359920 1 Sb px 20 0.339037 1 Sb py - 17 0.306041 1 Sb py 15 -0.168903 1 Sb pz - 10 0.156023 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.220299D-01 - MO Center= -8.8D-12, -1.8D-11, 2.3D-11, r^2= 7.5D+00 + 21 1.128939 1 Sb pz 18 1.027418 1 Sb pz + 20 0.620953 1 Sb py 17 0.565113 1 Sb py + 19 -0.369392 1 Sb px 15 -0.350447 1 Sb pz + 16 -0.336175 1 Sb px 14 -0.192757 1 Sb py + 12 0.152267 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.156633D-01 + MO Center= 2.8D-14, -3.3D-14, -1.7D-14, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.060264 1 Sb pz 18 0.957077 1 Sb pz - 20 -0.777333 1 Sb py 17 -0.701681 1 Sb py - 15 -0.324429 1 Sb pz 19 -0.273505 1 Sb px - 16 -0.246887 1 Sb px 14 0.237855 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.220299D-01 - MO Center= 1.5D-11, -2.5D-11, -1.5D-11, r^2= 7.5D+00 + 20 1.171583 1 Sb py 17 1.066228 1 Sb py + 21 -0.650804 1 Sb pz 18 -0.592280 1 Sb pz + 14 -0.363685 1 Sb py 15 0.202024 1 Sb pz + 11 0.158018 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.156633D-01 + MO Center= 6.6D-14, 1.3D-14, 1.8D-14, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.041162 1 Sb py 17 0.939834 1 Sb py - 21 0.611848 1 Sb pz 19 -0.587226 1 Sb px - 18 0.552302 1 Sb pz 16 -0.530076 1 Sb px - 14 -0.318584 1 Sb py 15 -0.187219 1 Sb pz - 13 0.179685 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.113299D-01 - MO Center= 3.1D-12, 4.0D-12, -1.4D-12, r^2= 2.8D+00 + 19 1.288295 1 Sb px 16 1.172444 1 Sb px + 13 -0.399914 1 Sb px 21 0.313826 1 Sb pz + 18 0.285605 1 Sb pz 20 0.195821 1 Sb py + 17 0.178212 1 Sb py 10 0.173760 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.097530D-01 + MO Center= 1.4D-15, 1.1D-14, -1.7D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.952983 1 Sb dxx 37 -0.791044 1 Sb dyy - 38 0.366100 1 Sb dyz 28 -0.307851 1 Sb dxx - 31 0.255538 1 Sb dyy 39 -0.161939 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 2.113299D-01 - MO Center= 6.4D-13, 6.9D-13, 7.4D-13, r^2= 2.8D+00 + 36 0.820285 1 Sb dxz 39 0.818937 1 Sb dzz + 37 -0.783390 1 Sb dyy 30 -0.269716 1 Sb dxz + 33 -0.269273 1 Sb dzz 31 0.257585 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 2.097530D-01 + MO Center= 1.2D-14, -7.5D-15, -5.0D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.901976 1 Sb dxy 39 -0.740813 1 Sb dzz - 36 0.646556 1 Sb dxz 38 -0.611806 1 Sb dyz - 37 0.419763 1 Sb dyy 34 0.321050 1 Sb dxx - 29 -0.291373 1 Sb dxy 33 0.239312 1 Sb dzz - 30 -0.208863 1 Sb dxz 32 0.197637 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.113299D-01 - MO Center= 2.1D-12, 3.4D-12, -2.8D-12, r^2= 2.8D+00 + 34 0.990561 1 Sb dxx 37 -0.548036 1 Sb dyy + 38 -0.529716 1 Sb dyz 39 -0.442525 1 Sb dzz + 28 -0.325705 1 Sb dxx 31 0.180199 1 Sb dyy + 32 0.174175 1 Sb dyz 36 -0.159703 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.097530D-01 + MO Center= -6.0D-15, 1.4D-14, 4.6D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.469894 1 Sb dyz 36 0.646686 1 Sb dxz - 32 -0.474833 1 Sb dyz 35 -0.393687 1 Sb dxy - 37 0.367062 1 Sb dyy 39 -0.359651 1 Sb dzz - 30 -0.208905 1 Sb dxz 26 0.160009 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.113299D-01 - MO Center= 2.0D-12, -3.5D-12, -7.4D-13, r^2= 2.8D+00 + 38 1.144462 1 Sb dyz 36 -1.000496 1 Sb dxz + 35 -0.741866 1 Sb dxy 32 -0.376309 1 Sb dyz + 37 -0.359531 1 Sb dyy 30 0.328972 1 Sb dxz + 29 0.243932 1 Sb dxy 39 0.235231 1 Sb dzz + + Vector 35 Occ=0.000000D+00 E= 2.097530D-01 + MO Center= 7.2D-16, 1.2D-14, -9.3D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.449849 1 Sb dxy 38 0.628757 1 Sb dyz - 39 0.485593 1 Sb dzz 29 -0.468358 1 Sb dxy - 34 -0.268784 1 Sb dxx 36 0.233576 1 Sb dxz - 37 -0.216810 1 Sb dyy 32 -0.203113 1 Sb dyz - 23 0.157827 1 Sb dxy 33 -0.156866 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 2.113299D-01 - MO Center= -1.6D-12, 2.8D-13, 2.0D-12, r^2= 2.8D+00 + 35 1.537934 1 Sb dxy 38 0.895026 1 Sb dyz + 29 -0.505685 1 Sb dxy 32 -0.294292 1 Sb dyz + 23 0.170730 1 Sb dxy 34 0.166211 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 2.097530D-01 + MO Center= -4.5D-14, -2.2D-14, 7.6D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.539163 1 Sb dxz 30 -0.497210 1 Sb dxz - 38 -0.444745 1 Sb dyz 35 -0.431228 1 Sb dxy - 39 0.383634 1 Sb dzz 37 -0.321964 1 Sb dyy - 24 0.167550 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 7.091584D-01 - MO Center= -4.7D-12, -1.5D-12, -1.4D-12, r^2= 4.2D+00 + 36 1.249709 1 Sb dxz 38 0.924027 1 Sb dyz + 35 -0.586588 1 Sb dxy 30 -0.410915 1 Sb dxz + 39 -0.405527 1 Sb dzz 32 -0.303828 1 Sb dyz + 34 0.248052 1 Sb dxx 29 0.192875 1 Sb dxy + 37 0.157475 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.125869D-01 + MO Center= 2.8D-14, 1.9D-15, 9.3D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.908689 1 Sb s 34 -2.629085 1 Sb dxx - 37 -2.629085 1 Sb dyy 39 -2.629085 1 Sb dzz - 28 -1.018609 1 Sb dxx 31 -1.018609 1 Sb dyy - 33 -1.018609 1 Sb dzz 5 0.671256 1 Sb s - 4 -0.456785 1 Sb s - - + 6 5.829695 1 Sb s 34 -2.611062 1 Sb dxx + 37 -2.611062 1 Sb dyy 39 -2.611062 1 Sb dzz + 28 -1.019000 1 Sb dxx 31 -1.019000 1 Sb dyy + 33 -1.019000 1 Sb dzz 5 0.717021 1 Sb s + 4 -0.460600 1 Sb s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.924693D+01 - MO Center= 6.1D-16, 7.9D-15, 8.5D-16, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-1.921704D+01 + MO Center= 9.3D-17, -1.3D-16, 1.7D-16, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.900880 1 Sb dyy 27 -0.793095 1 Sb dzz - 24 0.199947 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-5.077407D+00 - MO Center= -8.9D-13, -5.6D-13, -1.0D-13, r^2= 2.1D-01 + 23 1.051114 1 Sb dxy 24 0.740031 1 Sb dxz + 22 -0.599368 1 Sb dxx 27 0.533950 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.025555D+00 + MO Center= 1.5D-15, -3.5D-16, 2.3D-16, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.199564 1 Sb s 3 0.694300 1 Sb s - 2 -0.265324 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.663656D+00 - MO Center= -3.3D-13, -2.5D-13, 1.1D-13, r^2= 2.4D-01 + 4 1.189745 1 Sb s 3 0.695400 1 Sb s + 2 -0.265506 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.616554D+00 + MO Center= -6.6D-16, -3.1D-15, -3.7D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.158012 1 Sb pz 12 -0.686364 1 Sb pz - 9 -0.201054 1 Sb pz 13 0.150312 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.663656D+00 - MO Center= -3.4D-13, -2.2D-13, -4.5D-14, r^2= 2.4D-01 + 14 1.097019 1 Sb py 11 -0.650689 1 Sb py + 13 -0.386655 1 Sb px 10 0.229342 1 Sb px + 8 -0.190711 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.616554D+00 + MO Center= -1.8D-15, -8.9D-17, 1.5D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.935511 1 Sb py 13 -0.686262 1 Sb px - 11 -0.554485 1 Sb py 10 0.406754 1 Sb px - 8 -0.162424 1 Sb py 15 0.155768 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.663656D+00 - MO Center= 2.6D-13, 2.5D-13, -9.4D-14, r^2= 2.4D-01 + 13 1.094994 1 Sb px 10 -0.649488 1 Sb px + 14 0.359647 1 Sb py 11 -0.213322 1 Sb py + 15 -0.208938 1 Sb pz 7 -0.190359 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.616554D+00 + MO Center= 1.0D-16, -3.1D-16, -1.8D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.936403 1 Sb px 14 0.698860 1 Sb py - 10 -0.555014 1 Sb px 11 -0.414220 1 Sb py - 7 -0.162579 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.297169D+00 - MO Center= 4.3D-14, 2.5D-15, 1.0D-14, r^2= 3.5D-01 + 15 1.144245 1 Sb pz 12 -0.678701 1 Sb pz + 9 -0.198921 1 Sb pz 14 0.198029 1 Sb py + 13 0.153293 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.251027D+00 + MO Center= 1.8D-15, 2.7D-15, 1.8D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.188728 1 Sb dxz 32 -1.056009 1 Sb dyz - 33 0.526792 1 Sb dzz 24 -0.438967 1 Sb dxz - 26 0.389957 1 Sb dyz 28 -0.277315 1 Sb dxx - 31 -0.249476 1 Sb dyy 27 -0.194531 1 Sb dzz - - Vector 20 Occ=1.000000D+00 E=-1.297169D+00 - MO Center= 3.0D-14, -1.0D-14, 4.2D-14, r^2= 3.5D-01 + 31 1.034517 1 Sb dyy 28 -0.723049 1 Sb dxx + 25 -0.382025 1 Sb dyy 33 -0.311469 1 Sb dzz + 22 0.267006 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.251027D+00 + MO Center= 2.4D-16, -1.5D-17, -1.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.899548 1 Sb dzz 30 -0.677609 1 Sb dxz - 32 0.532646 1 Sb dyz 31 -0.470542 1 Sb dyy - 29 0.450512 1 Sb dxy 28 -0.429006 1 Sb dxx - 27 -0.332180 1 Sb dzz 24 0.250224 1 Sb dxz - 26 -0.196693 1 Sb dyz 25 0.173759 1 Sb dyy - - Vector 21 Occ=1.000000D+00 E=-1.297169D+00 - MO Center= 2.7D-13, 1.5D-13, 9.9D-14, r^2= 3.5D-01 + 30 1.163669 1 Sb dxz 29 -0.753116 1 Sb dxy + 33 -0.665642 1 Sb dzz 28 0.476061 1 Sb dxx + 24 -0.429718 1 Sb dxz 23 0.278109 1 Sb dxy + 27 0.245807 1 Sb dzz 32 0.244814 1 Sb dyz + 31 0.189581 1 Sb dyy 22 -0.175799 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.251027D+00 + MO Center= -1.7D-16, -5.6D-17, -5.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.973676 1 Sb dxy 28 0.702811 1 Sb dxx - 30 0.687773 1 Sb dxz 31 -0.598813 1 Sb dyy - 32 0.476823 1 Sb dyz 23 -0.359554 1 Sb dxy - 22 -0.259530 1 Sb dxx 24 -0.253977 1 Sb dxz - 25 0.221127 1 Sb dyy 26 -0.176079 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.297169D+00 - MO Center= 1.7D-13, 1.8D-13, 4.9D-14, r^2= 3.5D-01 + 30 1.151649 1 Sb dxz 33 0.738387 1 Sb dzz + 28 -0.600238 1 Sb dxx 24 -0.425279 1 Sb dxz + 29 -0.419857 1 Sb dxy 27 -0.272670 1 Sb dzz + 22 0.221655 1 Sb dxx 32 -0.202007 1 Sb dyz + 23 0.155044 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.251027D+00 + MO Center= -5.3D-16, -3.4D-16, -5.9D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.815563 1 Sb dxz 32 0.799717 1 Sb dyz - 29 0.695920 1 Sb dxy 31 0.653171 1 Sb dyy - 28 -0.603270 1 Sb dxx 24 -0.301167 1 Sb dxz - 26 -0.295315 1 Sb dyz 23 -0.256985 1 Sb dxy - 25 -0.241200 1 Sb dyy 22 0.222772 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.297169D+00 - MO Center= 1.8D-13, 2.3D-13, -1.1D-13, r^2= 3.5D-01 + 29 1.501178 1 Sb dxy 32 0.756981 1 Sb dyz + 30 0.747844 1 Sb dxz 23 -0.554352 1 Sb dxy + 26 -0.279536 1 Sb dyz 24 -0.276162 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.251027D+00 + MO Center= 1.4D-16, 1.7D-16, -1.8D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.313858 1 Sb dxy 32 -1.053250 1 Sb dyz - 30 -0.603909 1 Sb dxz 23 -0.485174 1 Sb dxy - 26 0.388939 1 Sb dyz 31 0.237020 1 Sb dyy - 24 0.223008 1 Sb dxz 33 -0.158226 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-4.426527D-01 - MO Center= -8.5D-12, 8.4D-14, -1.0D-12, r^2= 1.6D+00 + 32 1.648876 1 Sb dyz 29 -0.628785 1 Sb dxy + 26 -0.608894 1 Sb dyz 30 -0.374930 1 Sb dxz + 23 0.232196 1 Sb dxy 33 0.209101 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.517806D-01 + MO Center= 3.1D-14, -7.2D-15, 5.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.835584 1 Sb s 4 0.462860 1 Sb s - 6 0.373884 1 Sb s 3 0.253097 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.582297D-01 - MO Center= -1.3D-12, 1.7D-12, -2.5D-12, r^2= 2.4D+00 + 5 0.641542 1 Sb s 4 0.574204 1 Sb s + 6 0.547005 1 Sb s 3 0.242325 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-9.533394D-02 + MO Center= -3.1D-14, -2.5D-14, 6.3D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.910001 1 Sb pz 15 -0.439943 1 Sb pz - 16 -0.380394 1 Sb px 12 0.198265 1 Sb pz - 13 0.183903 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-1.582297D-01 - MO Center= 3.5D-12, -1.4D-13, 2.3D-12, r^2= 2.4D+00 + 17 0.633884 1 Sb py 16 0.475664 1 Sb px + 14 -0.328120 1 Sb py 20 -0.284096 1 Sb py + 13 -0.246220 1 Sb px 19 -0.213185 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-9.533394D-02 + MO Center= 2.6D-14, -5.1D-15, 2.6D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.884317 1 Sb px 13 -0.427526 1 Sb px - 18 0.363063 1 Sb pz 17 -0.244080 1 Sb py - 10 0.192669 1 Sb px 15 -0.175524 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-1.582297D-01 - MO Center= -1.9D-12, 4.0D-12, 3.3D-14, r^2= 2.4D+00 + 18 0.791153 1 Sb pz 15 -0.409528 1 Sb pz + 21 -0.354582 1 Sb pz 12 0.185650 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-9.533394D-02 + MO Center= 1.3D-14, 1.2D-14, -1.1D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.955629 1 Sb py 14 -0.462002 1 Sb py - 16 0.216078 1 Sb px 11 0.208206 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.263535D-01 - MO Center= -2.8D-10, -1.0D-10, -4.0D-11, r^2= 6.3D+00 + 16 0.632212 1 Sb px 17 -0.476492 1 Sb py + 13 -0.327255 1 Sb px 19 -0.283347 1 Sb px + 14 0.246649 1 Sb py 20 0.213556 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.295821D-01 + MO Center= 2.9D-13, 6.2D-16, 9.4D-14, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.972430 1 Sb s 5 -1.859377 1 Sb s - 34 -1.211552 1 Sb dxx 37 -1.211552 1 Sb dyy - 39 -1.211552 1 Sb dzz 28 -0.488522 1 Sb dxx - 31 -0.488522 1 Sb dyy 33 -0.488522 1 Sb dzz - 4 -0.390019 1 Sb s 3 -0.330645 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.412710D-01 - MO Center= 3.8D-12, 3.8D-13, -2.3D-11, r^2= 7.9D+00 + 6 5.030876 1 Sb s 5 -1.879333 1 Sb s + 34 -1.251506 1 Sb dxx 37 -1.251506 1 Sb dyy + 39 -1.251506 1 Sb dzz 28 -0.522341 1 Sb dxx + 31 -0.522341 1 Sb dyy 33 -0.522341 1 Sb dzz + 4 -0.467476 1 Sb s 3 -0.349863 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.663708D-01 + MO Center= -1.1D-13, 1.2D-13, 3.2D-14, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.332254 1 Sb pz 18 1.092271 1 Sb pz - 15 -0.356823 1 Sb pz 19 -0.278765 1 Sb px - 16 -0.228550 1 Sb px 12 0.153973 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.412710D-01 - MO Center= 9.7D-11, -9.3D-11, 1.5D-11, r^2= 7.9D+00 + 20 1.021246 1 Sb py 17 0.974254 1 Sb py + 19 -0.804207 1 Sb px 16 -0.767202 1 Sb px + 14 -0.336955 1 Sb py 13 0.265344 1 Sb px + 21 0.249762 1 Sb pz 18 0.238270 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.663708D-01 + MO Center= -2.9D-14, 1.3D-14, -1.4D-13, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.986749 1 Sb px 20 -0.929576 1 Sb py - 16 0.809003 1 Sb px 17 -0.762129 1 Sb py - 13 -0.264285 1 Sb px 14 0.248972 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.412710D-01 - MO Center= 1.8D-10, 1.9D-10, 4.9D-11, r^2= 7.9D+00 + 21 1.293702 1 Sb pz 18 1.234173 1 Sb pz + 15 -0.426851 1 Sb pz 19 0.255071 1 Sb px + 16 0.243334 1 Sb px 12 0.185648 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.663708D-01 + MO Center= -1.7D-13, -1.4D-13, 2.0D-14, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.994232 1 Sb py 19 0.899041 1 Sb px - 17 0.815139 1 Sb py 16 0.737094 1 Sb px - 14 -0.266289 1 Sb py 21 0.250770 1 Sb pz - 13 -0.240794 1 Sb px 18 0.205598 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.653560D-01 - MO Center= 2.0D-12, -5.3D-13, -4.9D-13, r^2= 2.8D+00 + 19 1.019933 1 Sb px 16 0.973001 1 Sb px + 20 0.834136 1 Sb py 17 0.795753 1 Sb py + 13 -0.336522 1 Sb px 14 -0.275219 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.039510D-01 + MO Center= 1.5D-14, 1.4D-14, -1.0D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.295271 1 Sb dxz 38 -0.621679 1 Sb dyz - 39 -0.622126 1 Sb dzz 30 -0.423285 1 Sb dxz - 37 0.350003 1 Sb dyy 34 0.272123 1 Sb dxx - 32 0.203160 1 Sb dyz 33 0.203306 1 Sb dzz - 35 0.173656 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.653560D-01 - MO Center= 2.4D-12, 1.5D-12, -4.1D-13, r^2= 2.8D+00 + 39 0.988576 1 Sb dzz 34 -0.747875 1 Sb dxx + 33 -0.314812 1 Sb dzz 37 -0.240700 1 Sb dyy + 28 0.238161 1 Sb dxx 36 0.230659 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.039510D-01 + MO Center= -3.3D-15, 7.1D-15, -1.1D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.117130 1 Sb dxz 38 0.849618 1 Sb dyz - 35 -0.700265 1 Sb dxy 34 -0.449160 1 Sb dxx - 39 0.446006 1 Sb dzz 30 -0.365070 1 Sb dxz - 32 -0.277649 1 Sb dyz 29 0.228842 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.653560D-01 - MO Center= 1.9D-12, -2.0D-12, -1.5D-13, r^2= 2.8D+00 + 37 1.013403 1 Sb dyy 34 -0.712633 1 Sb dxx + 31 -0.322718 1 Sb dyy 39 -0.300770 1 Sb dzz + 28 0.226938 1 Sb dxx + + Vector 34 Occ=0.000000D+00 E= 3.039510D-01 + MO Center= -4.5D-15, 1.3D-14, 2.0D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.067284 1 Sb dyz 35 -0.736404 1 Sb dxy - 39 -0.680054 1 Sb dzz 34 0.470381 1 Sb dxx - 36 -0.353241 1 Sb dxz 32 -0.348781 1 Sb dyz - 29 0.240652 1 Sb dxy 33 0.222237 1 Sb dzz - 37 0.209673 1 Sb dyy 28 -0.153717 1 Sb dxx - - Vector 35 Occ=0.000000D+00 E= 2.653560D-01 - MO Center= 2.7D-12, 1.5D-13, 1.8D-12, r^2= 2.8D+00 + 38 1.683874 1 Sb dyz 36 -0.620370 1 Sb dxz + 32 -0.536229 1 Sb dyz 30 0.197557 1 Sb dxz + 26 0.180471 1 Sb dyz 35 0.177117 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.039510D-01 + MO Center= -2.1D-14, -6.8D-15, -4.5D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.482716 1 Sb dxy 38 1.004899 1 Sb dyz - 29 -0.484541 1 Sb dxy 32 -0.328394 1 Sb dyz - 36 0.205160 1 Sb dxz 23 0.163418 1 Sb dxy - - Vector 36 Occ=0.000000D+00 E= 2.653560D-01 - MO Center= 2.9D-12, -3.0D-13, 9.1D-13, r^2= 2.8D+00 + 36 1.641418 1 Sb dxz 38 0.646137 1 Sb dyz + 30 -0.522709 1 Sb dxz 35 -0.292979 1 Sb dxy + 32 -0.205762 1 Sb dyz 24 0.175921 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 3.039510D-01 + MO Center= -8.4D-15, 2.3D-15, 4.1D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.958033 1 Sb dyy 34 -0.768198 1 Sb dxx - 36 -0.411071 1 Sb dxz 31 -0.313079 1 Sb dyy - 28 0.251042 1 Sb dxx 39 -0.189835 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.666221D-01 - MO Center= -2.1D-12, -2.1D-12, -1.6D-13, r^2= 4.1D+00 + 35 1.767759 1 Sb dxy 29 -0.562942 1 Sb dxy + 36 0.352344 1 Sb dxz 23 0.189461 1 Sb dxy + + Vector 37 Occ=0.000000D+00 E= 7.786498D-01 + MO Center= 1.6D-15, -2.2D-15, -9.9D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.809042 1 Sb s 34 -2.606593 1 Sb dxx - 37 -2.606593 1 Sb dyy 39 -2.606593 1 Sb dzz - 28 -1.003430 1 Sb dxx 31 -1.003430 1 Sb dyy - 33 -1.003430 1 Sb dzz 5 0.672854 1 Sb s - 4 -0.455093 1 Sb s - + 6 5.749920 1 Sb s 34 -2.589545 1 Sb dxx + 37 -2.589545 1 Sb dyy 39 -2.589545 1 Sb dzz + 28 -0.992824 1 Sb dxx 31 -0.992824 1 Sb dyy + 33 -0.992824 1 Sb dzz 5 0.706263 1 Sb s + 4 -0.432233 1 Sb s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 8 7 9 10 - overlap 1.000 1.000 0.935 0.782 0.844 1.000 0.847 0.671 0.744 0.658 + beta 1 2 5 3 4 6 9 8 7 12 + overlap 1.000 1.000 0.843 0.712 0.869 1.000 0.772 0.737 0.635 0.632 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 23 - overlap 0.877 0.806 0.916 0.826 1.000 0.868 0.790 0.876 0.841 0.651 + beta 11 14 11 13 15 17 17 18 19 19 + overlap 0.773 0.834 0.572 0.852 1.000 0.689 0.707 0.947 0.759 0.630 alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 23 21 24 27 25 26 28 31 29 - overlap 0.722 0.650 0.787 0.998 0.833 0.695 0.827 0.998 0.833 0.844 + beta 22 20 23 24 25 27 26 28 30 29 + overlap 0.819 0.737 0.822 1.000 0.754 0.821 0.930 1.000 0.729 0.591 alpha 31 32 33 34 35 36 37 38 39 - beta 30 36 32 34 35 33 37 38 39 - overlap 0.791 0.896 0.848 0.695 0.845 0.625 0.999 1.000 1.000 + beta 31 32 33 34 36 35 37 38 39 + overlap 0.809 0.688 0.708 0.756 0.815 0.912 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7544 (Exact = 3.7500) - - - Task times cpu: 20.9s wall: 20.9s + = 3.7511 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.03E-4 3.05E-4 3.06E-4 5.10E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:xcrho 54 61 66 0.18 0.19 0.19 0.18 0.18 0.19 2.89E-3 0.0 0.0 0.0 +dft:tabcd 54 61 66 0.24 0.25 0.26 0.24 0.25 0.26 3.96E-3 0.0 0.0 0.0 +dft:ebf 54 61 66 6.00E-2 6.37E-2 7.20E-2 6.18E-2 6.43E-2 7.01E-2 1.06E-3 0.0 0.0 0.0 +dft:excf 54 61 66 8.00E-3 8.50E-3 1.00E-2 9.26E-3 9.92E-3 1.05E-2 1.60E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 2.00E-3 3.00E-3 3.32E-3 3.32E-3 3.32E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.89E-5 5.19E-5 5.51E-5 9.18E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.93E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.00E-3 5.00E-3 6.13E-3 6.13E-3 6.14E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 8.00E-3 8.00E-3 8.00E-3 5.70E-3 5.81E-3 5.85E-3 6.43E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 9.75E-3 1.10E-2 1.28E-2 1.29E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 7.88D-05s + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F T T F 0.000000 1.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -55909,12 +12368,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -55926,7 +12384,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -55941,7 +12399,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -55950,17 +12408,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -6312.62469178 - + Non-variational initial energy ------------------------------ @@ -55969,3313 +12422,607 @@ set dft:direct F 2-e energy = 2378.755459 HOMO = -0.153665 LUMO = -0.153665 + + Time after variat. SCF: 22.1 + Time prior to 1st pass: 22.1 - Time after variat. SCF: 1992.0 - Time prior to 1st pass: 1992.0 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 + Heap Space remaining (MW): 13.01 13008244 Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6319.2820400386 -6.32D+03 2.53D-02 1.41D+00 1995.2 - 1.39D-02 1.40D+00 - d= 0,ls=0.0,diis 2 -6319.3057273498 -2.37D-02 1.03D-02 8.73D-03 1998.5 - 8.53D-03 7.23D-03 - d= 0,ls=0.0,diis 3 -6319.3093781668 -3.65D-03 3.80D-03 3.25D-03 2001.7 - 2.52D-03 2.95D-03 - d= 0,ls=0.0,diis 4 -6319.3113192564 -1.94D-03 9.17D-05 4.54D-07 2005.0 - 2.71D-04 1.07D-06 - d= 0,ls=0.0,diis 5 -6319.3113201660 -9.10D-07 5.31D-06 5.21D-09 2008.3 - 3.99D-05 1.08D-08 - d= 0,ls=0.0,diis 6 -6319.3113201765 -1.05D-08 9.88D-07 1.57D-10 2011.5 - 1.61D-06 1.30D-10 + d= 0,ls=0.0,diis 1 -6308.9628048493 -6.31D+03 1.54D-02 1.55D+00 22.3 + 8.19D-03 1.56D+00 + d= 0,ls=0.0,diis 2 -6308.9778420028 -1.50D-02 7.35D-03 2.88D-03 22.5 + 5.00D-03 1.47D-03 + d= 0,ls=0.0,diis 3 -6308.9790897026 -1.25D-03 2.69D-03 1.46D-03 22.7 + 1.82D-03 9.48D-04 + d= 0,ls=0.0,diis 4 -6308.9800368041 -9.47D-04 1.71D-04 2.48D-06 22.9 + 1.05D-04 1.20D-06 + d= 0,ls=0.0,diis 5 -6308.9800392183 -2.41D-06 1.02D-05 1.10D-08 23.1 + 9.79D-06 4.51D-09 + d= 0,ls=0.0,diis 6 -6308.9800392291 -1.08D-08 1.52D-07 1.26D-12 23.3 + 1.21D-07 5.22D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -6319.311320176515 - One electron energy = -8694.662642015735 - Coulomb energy = 2545.641774966859 - Exchange-Corr. energy = -170.290453127639 + Total DFT energy = -6308.980039229119 + One electron energy = -8690.728567154838 + Coulomb energy = 2541.565712297066 + Exchange-Corr. energy = -159.817184371347 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 51.000000051409 - - Total iterative time = 19.5s + Numeric. integr. density = 51.000000092962 + Total iterative time = 1.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.948104D+01 - MO Center= 3.6D-17, 9.9D-17, -6.3D-17, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-1.920628D+01 + MO Center= -3.3D-16, 2.9D-16, -4.4D-16, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.990924 1 Sb dxx 27 -0.556916 1 Sb dzz - 25 -0.434008 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.127983D+00 - MO Center= -1.3D-15, -3.1D-18, 8.5D-16, r^2= 2.1D-01 + 23 0.695183 1 Sb dxy 27 0.684576 1 Sb dzz + 26 0.676314 1 Sb dyz 24 0.621875 1 Sb dxz + 25 -0.577739 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.018399D+00 + MO Center= -1.1D-15, 3.9D-16, -6.7D-16, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.226478 1 Sb s 3 0.694548 1 Sb s - 2 -0.266325 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.717052D+00 - MO Center= 4.1D-16, 3.8D-16, 6.3D-16, r^2= 2.4D-01 + 4 1.191105 1 Sb s 3 0.698062 1 Sb s + 2 -0.265366 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.612730D+00 + MO Center= -6.5D-16, 7.2D-17, 4.3D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.168846 1 Sb px 10 -0.691000 1 Sb px - 7 -0.202153 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.717052D+00 - MO Center= -4.1D-16, 5.5D-16, -4.7D-16, r^2= 2.4D-01 + 15 1.128052 1 Sb pz 12 -0.669863 1 Sb pz + 14 -0.299147 1 Sb py 9 -0.196473 1 Sb pz + 11 0.177640 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.612730D+00 + MO Center= -7.0D-17, -3.3D-16, -5.3D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.113769 1 Sb pz 12 -0.658440 1 Sb pz - 14 -0.356178 1 Sb py 11 0.210566 1 Sb py - 9 -0.192628 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.717052D+00 - MO Center= -5.9D-16, -1.5D-16, 2.9D-16, r^2= 2.4D-01 + 14 0.915933 1 Sb py 13 -0.701275 1 Sb px + 11 -0.543902 1 Sb py 10 0.416433 1 Sb px + 15 0.193721 1 Sb pz 8 -0.159528 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.612730D+00 + MO Center= 3.5D-17, 7.9D-16, 2.7D-17, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.117755 1 Sb py 11 -0.660796 1 Sb py - 15 0.354586 1 Sb pz 12 -0.209624 1 Sb pz - 8 -0.193317 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.344093D+00 - MO Center= 3.2D-16, -9.2D-16, -1.7D-16, r^2= 3.5D-01 + 13 0.932847 1 Sb px 14 0.663194 1 Sb py + 10 -0.553946 1 Sb px 11 -0.393819 1 Sb py + 15 0.241284 1 Sb pz 7 -0.162474 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.257043D+00 + MO Center= 2.2D-17, -2.5D-16, -9.0D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.807023 1 Sb dxy 23 -0.663162 1 Sb dxy - 30 0.349262 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.344093D+00 - MO Center= -6.7D-16, 2.1D-16, -5.5D-16, r^2= 3.5D-01 + 31 1.020475 1 Sb dyy 28 -0.748680 1 Sb dxx + 25 -0.377265 1 Sb dyy 22 0.276784 1 Sb dxx + 33 -0.271794 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.257043D+00 + MO Center= 7.2D-17, -8.6D-17, -1.2D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.752208 1 Sb dxz 24 -0.643045 1 Sb dxz - 32 -0.466129 1 Sb dyz 29 -0.322903 1 Sb dxy - 26 0.171065 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.344093D+00 - MO Center= -1.1D-16, -3.7D-16, 2.3D-16, r^2= 3.5D-01 + 29 1.317230 1 Sb dxy 33 -0.659139 1 Sb dzz + 28 0.496423 1 Sb dxx 23 -0.486974 1 Sb dxy + 32 -0.466502 1 Sb dyz 27 0.243681 1 Sb dzz + 22 -0.183526 1 Sb dxx 26 0.172464 1 Sb dyz + 31 0.162715 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.257043D+00 + MO Center= -6.8D-16, 7.7D-16, 3.1D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.780627 1 Sb dyz 26 -0.653475 1 Sb dyz - 30 0.446722 1 Sb dxz 24 -0.163943 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.344093D+00 - MO Center= -3.1D-17, 4.7D-17, -1.4D-16, r^2= 3.5D-01 + 29 1.275269 1 Sb dxy 33 0.703964 1 Sb dzz + 28 -0.496312 1 Sb dxx 23 -0.471461 1 Sb dxy + 32 0.413694 1 Sb dyz 27 -0.260252 1 Sb dzz + 31 -0.207652 1 Sb dyy 22 0.183484 1 Sb dxx + 26 -0.152941 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.257043D+00 + MO Center= 1.2D-16, 1.1D-16, -9.2D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.041055 1 Sb dyy 33 -0.707578 1 Sb dzz - 25 -0.382058 1 Sb dyy 28 -0.333477 1 Sb dxx - 27 0.259675 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.344093D+00 - MO Center= 6.1D-16, -5.3D-17, -1.4D-16, r^2= 3.5D-01 + 32 1.461089 1 Sb dyz 30 -0.976789 1 Sb dxz + 26 -0.540158 1 Sb dyz 24 0.361114 1 Sb dxz + 33 -0.301596 1 Sb dzz 28 0.192646 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.257043D+00 + MO Center= 8.0D-16, 4.1D-16, 5.1D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.009540 1 Sb dxx 33 -0.793665 1 Sb dzz - 22 -0.370493 1 Sb dxx 27 0.291268 1 Sb dzz - 31 -0.215875 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-4.635772D-01 - MO Center= -2.3D-14, 4.6D-15, 1.1D-14, r^2= 1.7D+00 + 30 1.548206 1 Sb dxz 32 0.919373 1 Sb dyz + 24 -0.572365 1 Sb dxz 26 -0.339888 1 Sb dyz + 28 0.180562 1 Sb dxx 33 -0.167743 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.336043D-01 + MO Center= -2.4D-14, 1.1D-14, -1.2D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.691143 1 Sb s 4 0.545577 1 Sb s - 6 0.330357 1 Sb s 3 0.242988 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.024074D-01 - MO Center= -8.9D-15, 1.7D-14, 3.1D-14, r^2= 2.6D+00 + 5 0.662732 1 Sb s 4 0.514969 1 Sb s + 6 0.430273 1 Sb s 3 0.238748 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.796066D-01 + MO Center= -6.6D-15, -2.0D-14, -4.9D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.740409 1 Sb pz 16 0.545336 1 Sb px - 15 -0.362478 1 Sb pz 13 -0.266977 1 Sb px - 21 -0.168946 1 Sb pz 12 0.162976 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-2.024074D-01 - MO Center= 1.1D-14, -1.0D-14, 2.8D-15, r^2= 2.6D+00 + 17 0.736649 1 Sb py 16 -0.442218 1 Sb px + 14 -0.373574 1 Sb py 20 -0.243214 1 Sb py + 13 0.224260 1 Sb px 11 0.169417 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-1.796066D-01 + MO Center= -1.5D-14, 1.3D-14, -8.9D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.746208 1 Sb px 18 -0.542637 1 Sb pz - 13 -0.365317 1 Sb px 15 0.265655 1 Sb pz - 19 -0.170269 1 Sb px 10 0.164253 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-2.024074D-01 - MO Center= -8.4D-15, 3.9D-15, 3.5D-15, r^2= 2.6D+00 + 16 0.701903 1 Sb px 17 0.431033 1 Sb py + 13 -0.355954 1 Sb px 18 -0.246149 1 Sb pz + 19 -0.231742 1 Sb px 14 -0.218588 1 Sb py + 10 0.161426 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-1.796066D-01 + MO Center= -1.6D-14, 1.1D-14, 6.8D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.917904 1 Sb py 14 -0.449373 1 Sb py - 20 -0.209446 1 Sb py 11 0.202046 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 9.249145D-02 - MO Center= 1.5D-14, -1.1D-13, 9.1D-13, r^2= 6.1D+00 + 18 0.823176 1 Sb pz 15 -0.417455 1 Sb pz + 21 -0.271782 1 Sb pz 16 0.225437 1 Sb px + 12 0.189317 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 8.443221D-02 + MO Center= -1.9D-13, 8.1D-14, 4.9D-14, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.804485 1 Sb s 5 -1.903431 1 Sb s - 34 -1.144369 1 Sb dxx 37 -1.144369 1 Sb dyy - 39 -1.144369 1 Sb dzz 28 -0.467786 1 Sb dxx - 31 -0.467786 1 Sb dyy 33 -0.467786 1 Sb dzz - 4 -0.409845 1 Sb s 3 -0.341294 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.189526D-01 - MO Center= -3.6D-13, 2.3D-13, -6.3D-13, r^2= 7.7D+00 + 6 4.926098 1 Sb s 5 -1.913547 1 Sb s + 34 -1.201359 1 Sb dxx 37 -1.201359 1 Sb dyy + 39 -1.201359 1 Sb dzz 28 -0.477658 1 Sb dxx + 31 -0.477658 1 Sb dyy 33 -0.477658 1 Sb dzz + 4 -0.409043 1 Sb s 3 -0.346664 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.198289D-01 + MO Center= 3.6D-14, -1.3D-13, -1.3D-14, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.168395 1 Sb pz 18 1.009509 1 Sb pz - 19 0.593587 1 Sb px 16 0.512868 1 Sb px - 20 -0.341194 1 Sb py 15 -0.334636 1 Sb pz - 17 -0.294797 1 Sb py 13 -0.170007 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.189526D-01 - MO Center= 3.6D-13, -7.6D-14, -1.7D-13, r^2= 7.7D+00 + 20 1.291381 1 Sb py 17 1.173418 1 Sb py + 14 -0.400458 1 Sb py 19 -0.333547 1 Sb px + 16 -0.303079 1 Sb px 11 0.174161 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.198289D-01 + MO Center= 9.8D-14, 3.5D-14, -9.7D-14, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.202908 1 Sb px 16 1.039330 1 Sb px - 21 -0.621089 1 Sb pz 18 -0.536630 1 Sb pz - 13 -0.344521 1 Sb px 15 0.177884 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.189526D-01 - MO Center= -4.1D-14, -9.6D-14, -3.2D-14, r^2= 7.7D+00 + 21 -0.933703 1 Sb pz 19 0.902973 1 Sb px + 18 -0.848413 1 Sb pz 16 0.820490 1 Sb px + 20 0.332680 1 Sb py 17 0.302291 1 Sb py + 15 0.289542 1 Sb pz 13 -0.280012 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.198289D-01 + MO Center= 6.6D-14, 9.1D-15, 6.6D-14, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.310087 1 Sb py 17 1.131933 1 Sb py - 14 -0.375217 1 Sb py 21 0.288111 1 Sb pz - 18 0.248932 1 Sb pz 19 0.185932 1 Sb px - 11 0.161721 1 Sb py 16 0.160648 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 1.876927D-01 - MO Center= 3.5D-14, 1.2D-14, -5.4D-14, r^2= 2.8D+00 + 21 0.952426 1 Sb pz 19 0.933394 1 Sb px + 18 0.865426 1 Sb pz 16 0.848132 1 Sb px + 15 -0.295348 1 Sb pz 13 -0.289446 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.112267D-01 + MO Center= 1.5D-15, 5.1D-15, 2.2D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.871977 1 Sb dyy 36 0.646323 1 Sb dxz - 39 -0.532060 1 Sb dzz 38 0.522630 1 Sb dyz - 35 -0.503680 1 Sb dxy 34 -0.339917 1 Sb dxx - 31 -0.278129 1 Sb dyy 30 -0.206154 1 Sb dxz - 33 0.169708 1 Sb dzz 32 -0.166700 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 1.876927D-01 - MO Center= -5.6D-16, -4.5D-14, -6.0D-14, r^2= 2.8D+00 + 37 0.956057 1 Sb dyy 39 -0.837050 1 Sb dzz + 31 -0.315158 1 Sb dyy 33 0.275928 1 Sb dzz + + Vector 33 Occ=0.000000D+00 E= 2.112267D-01 + MO Center= 3.2D-14, -6.0D-15, -1.9D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.941809 1 Sb dyz 39 0.775652 1 Sb dzz - 34 -0.710266 1 Sb dxx 35 0.335124 1 Sb dxy - 32 -0.300403 1 Sb dyz 33 -0.247405 1 Sb dzz - 28 0.226549 1 Sb dxx 36 0.205984 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 1.876927D-01 - MO Center= -1.5D-15, 2.4D-15, -1.1D-14, r^2= 2.8D+00 + 34 1.034966 1 Sb dxx 39 -0.621549 1 Sb dzz + 37 -0.413417 1 Sb dyy 28 -0.341169 1 Sb dxx + 33 0.204889 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 2.112267D-01 + MO Center= 1.0D-14, -1.6D-15, 3.6D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.430845 1 Sb dxz 38 -0.939970 1 Sb dyz - 35 0.496462 1 Sb dxy 30 -0.456388 1 Sb dxz - 32 0.299817 1 Sb dyz 39 0.164277 1 Sb dzz - 29 -0.158354 1 Sb dxy 24 0.152777 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 1.876927D-01 - MO Center= -2.0D-14, 1.4D-15, -8.1D-15, r^2= 2.8D+00 + 35 1.518580 1 Sb dxy 36 0.711667 1 Sb dxz + 38 0.668792 1 Sb dyz 29 -0.500589 1 Sb dxy + 30 -0.234596 1 Sb dxz 32 -0.220463 1 Sb dyz + 23 0.169161 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.112267D-01 + MO Center= 1.2D-14, -5.0D-15, 7.8D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.966568 1 Sb dyz 36 0.867619 1 Sb dxz - 34 0.624787 1 Sb dxx 37 -0.543456 1 Sb dyy - 35 -0.436882 1 Sb dxy 32 -0.308301 1 Sb dyz - 30 -0.276739 1 Sb dxz 28 -0.199285 1 Sb dxx - 31 0.173343 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 1.876927D-01 - MO Center= 4.4D-14, 6.2D-14, 1.6D-14, r^2= 2.8D+00 + 36 1.639609 1 Sb dxz 30 -0.540486 1 Sb dxz + 35 -0.538436 1 Sb dxy 38 -0.526060 1 Sb dyz + 24 0.182643 1 Sb dxz 29 0.177492 1 Sb dxy + 32 0.173412 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 2.112267D-01 + MO Center= -8.6D-16, -3.0D-15, 1.2D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.568177 1 Sb dxy 38 0.533454 1 Sb dyz - 29 -0.500192 1 Sb dxy 39 -0.411316 1 Sb dzz - 34 0.252958 1 Sb dxx 32 -0.170153 1 Sb dyz - 23 0.167441 1 Sb dxy 37 0.158358 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 6.982668D-01 - MO Center= -1.6D-15, 2.4D-15, -7.7D-15, r^2= 4.2D+00 + 38 1.592800 1 Sb dyz 35 -0.815491 1 Sb dxy + 32 -0.525056 1 Sb dyz 29 0.268821 1 Sb dxy + 36 0.242422 1 Sb dxz 26 0.177429 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 7.145842D-01 + MO Center= -2.1D-15, 2.2D-15, -1.1D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.935631 1 Sb s 34 -2.627258 1 Sb dxx - 37 -2.627258 1 Sb dyy 39 -2.627258 1 Sb dzz - 28 -0.988216 1 Sb dxx 31 -0.988216 1 Sb dyy - 33 -0.988216 1 Sb dzz 5 0.627198 1 Sb s - 4 -0.399057 1 Sb s - - + 6 5.849308 1 Sb s 34 -2.615945 1 Sb dxx + 37 -2.615945 1 Sb dyy 39 -2.615945 1 Sb dzz + 28 -1.021418 1 Sb dxx 31 -1.021418 1 Sb dyy + 33 -1.021418 1 Sb dzz 5 0.710208 1 Sb s + 4 -0.462565 1 Sb s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.947850D+01 - MO Center= -2.7D-16, -4.2D-16, -1.1D-16, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-1.920407D+01 + MO Center= -2.4D-16, -2.9D-17, 5.9D-17, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.947855 1 Sb dyy 22 -0.688665 1 Sb dxx - 24 -0.277460 1 Sb dxz 27 -0.259190 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.124115D+00 - MO Center= -1.4D-15, 6.0D-17, 8.0D-16, r^2= 2.1D-01 + 22 0.957636 1 Sb dxx 25 -0.587447 1 Sb dyy + 27 -0.370189 1 Sb dzz 24 -0.339917 1 Sb dxz + 26 0.184261 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.013139D+00 + MO Center= -1.1D-15, 3.0D-16, -6.2D-16, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.214573 1 Sb s 3 0.693518 1 Sb s - 2 -0.266194 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.713217D+00 - MO Center= 5.9D-16, -1.7D-16, -1.0D-15, r^2= 2.4D-01 + 4 1.185710 1 Sb s 3 0.697725 1 Sb s + 2 -0.265400 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.606862D+00 + MO Center= -3.1D-16, -4.8D-16, 1.4D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.919627 1 Sb pz 13 -0.729079 1 Sb px - 12 -0.543487 1 Sb pz 10 0.430876 1 Sb px - 9 -0.158985 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.713217D+00 - MO Center= -1.4D-17, 2.7D-16, 3.1D-16, r^2= 2.4D-01 + 14 0.908334 1 Sb py 15 -0.688156 1 Sb pz + 11 -0.539212 1 Sb py 12 0.408508 1 Sb pz + 13 -0.269454 1 Sb px 10 0.159955 1 Sb px + 8 -0.158140 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.606862D+00 + MO Center= -5.8D-16, 7.2D-16, -5.0D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.916976 1 Sb px 15 0.720799 1 Sb pz - 10 -0.541920 1 Sb px 12 -0.425982 1 Sb pz - 7 -0.158527 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.713217D+00 - MO Center= -3.3D-16, -6.7D-17, 6.2D-18, r^2= 2.4D-01 + 15 0.930667 1 Sb pz 14 0.585629 1 Sb py + 12 -0.552470 1 Sb pz 13 -0.402656 1 Sb px + 11 -0.347646 1 Sb py 10 0.239028 1 Sb px + 9 -0.162028 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.606862D+00 + MO Center= -5.1D-17, 9.0D-16, -8.8D-17, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.165616 1 Sb py 11 -0.688863 1 Sb py - 8 -0.201512 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.334540D+00 - MO Center= 5.9D-18, 1.9D-16, 2.8D-16, r^2= 3.4D-01 + 13 1.066066 1 Sb px 10 -0.632846 1 Sb px + 14 0.450779 1 Sb py 11 -0.267595 1 Sb py + 7 -0.185601 1 Sb px 15 0.177580 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.245028D+00 + MO Center= 1.0D-15, 4.3D-16, 7.4D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.403494 1 Sb dxy 30 1.145552 1 Sb dxz - 23 -0.514848 1 Sb dxy 24 -0.420226 1 Sb dxz - 32 -0.359427 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.334540D+00 - MO Center= 1.5D-16, -6.8D-17, 7.4D-17, r^2= 3.4D-01 + 29 0.931333 1 Sb dxy 28 0.885302 1 Sb dxx + 33 -0.591385 1 Sb dzz 23 -0.344171 1 Sb dxy + 22 -0.327160 1 Sb dxx 31 -0.293917 1 Sb dyy + 30 0.288282 1 Sb dxz 27 0.218544 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.245028D+00 + MO Center= 1.2D-17, -3.7D-16, 3.8D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.362798 1 Sb dxz 29 -0.886055 1 Sb dxy - 32 0.877035 1 Sb dyz 24 -0.499919 1 Sb dxz - 23 0.325034 1 Sb dxy 26 -0.321725 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.334540D+00 - MO Center= -6.8D-17, -2.1D-17, -2.8D-16, r^2= 3.4D-01 + 31 1.015699 1 Sb dyy 33 -0.681332 1 Sb dzz + 25 -0.375348 1 Sb dyy 29 0.348005 1 Sb dxy + 28 -0.334367 1 Sb dxx 27 0.251783 1 Sb dzz + 30 0.216253 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.245028D+00 + MO Center= 3.9D-16, -1.6D-16, 2.1D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.584527 1 Sb dyz 29 0.810521 1 Sb dxy - 26 -0.581257 1 Sb dyz 30 -0.494155 1 Sb dxz - 23 -0.297326 1 Sb dxy 24 0.181272 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.334540D+00 - MO Center= 1.0D-16, 1.9D-16, -6.8D-17, r^2= 3.4D-01 + 30 1.398439 1 Sb dxz 29 -1.117948 1 Sb dxy + 24 -0.516788 1 Sb dxz 23 0.413133 1 Sb dxy + 28 0.218248 1 Sb dxx 33 -0.201684 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.245028D+00 + MO Center= -1.4D-16, 3.0D-17, 2.4D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.056824 1 Sb dyy 33 -0.648864 1 Sb dzz - 28 -0.407960 1 Sb dxx 25 -0.387678 1 Sb dyy - 27 0.238025 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.334540D+00 - MO Center= 2.9D-16, -7.3D-17, 9.3D-17, r^2= 3.4D-01 + 30 1.017162 1 Sb dxz 32 0.931043 1 Sb dyz + 29 0.895566 1 Sb dxy 33 0.458763 1 Sb dzz + 24 -0.375888 1 Sb dxz 28 -0.348345 1 Sb dxx + 26 -0.344063 1 Sb dyz 23 -0.330953 1 Sb dxy + 27 -0.169534 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.245028D+00 + MO Center= 8.5D-16, -2.1D-15, 4.2D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.984992 1 Sb dxx 33 -0.846613 1 Sb dzz - 22 -0.361327 1 Sb dxx 27 0.310566 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-3.837421D-01 - MO Center= -2.3D-14, 7.6D-15, 1.3D-14, r^2= 1.8D+00 + 32 1.583102 1 Sb dyz 29 -0.592590 1 Sb dxy + 26 -0.585029 1 Sb dyz 30 -0.520937 1 Sb dxz + 28 0.256829 1 Sb dxx 33 -0.255756 1 Sb dzz + 23 0.218989 1 Sb dxy 24 0.192510 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-3.472104D-01 + MO Center= -2.1D-14, 1.1D-14, -9.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.640121 1 Sb s 6 0.610377 1 Sb s - 5 0.537362 1 Sb s 3 0.233696 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.386149D-01 - MO Center= 4.9D-17, -7.7D-16, 8.5D-15, r^2= 3.2D+00 + 5 0.648946 1 Sb s 4 0.573739 1 Sb s + 6 0.543673 1 Sb s 3 0.244570 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-8.937402D-02 + MO Center= 2.1D-14, -3.1D-14, -2.1D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.750034 1 Sb px 13 -0.389619 1 Sb px - 19 -0.384328 1 Sb px 10 0.175842 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-1.386149D-01 - MO Center= -1.4D-14, -2.2D-15, 6.6D-15, r^2= 3.2D+00 + 16 0.609242 1 Sb px 17 0.457266 1 Sb py + 13 -0.315109 1 Sb px 19 -0.267810 1 Sb px + 14 -0.236504 1 Sb py 18 -0.236427 1 Sb pz + 20 -0.201005 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-8.937402D-02 + MO Center= 4.6D-15, -7.0D-15, -5.7D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.724526 1 Sb py 14 -0.376368 1 Sb py - 20 -0.371258 1 Sb py 18 -0.211489 1 Sb pz - 11 0.169862 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-1.386149D-01 - MO Center= 4.8D-15, -7.6D-15, -1.3D-14, r^2= 3.2D+00 + 17 0.606065 1 Sb py 16 -0.503283 1 Sb px + 14 -0.313466 1 Sb py 20 -0.266414 1 Sb py + 13 0.260305 1 Sb px 19 0.221233 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-8.937402D-02 + MO Center= -3.7D-15, 1.1D-14, 7.0D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.727918 1 Sb pz 15 -0.378130 1 Sb pz - 21 -0.372996 1 Sb pz 17 0.201992 1 Sb py - 12 0.170657 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 8.039499D-02 - MO Center= 2.3D-13, 2.0D-14, -7.3D-14, r^2= 6.0D+00 + 18 0.751472 1 Sb pz 15 -0.388672 1 Sb pz + 21 -0.330332 1 Sb pz 17 0.244456 1 Sb py + 12 0.176339 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.354660D-01 + MO Center= -1.8D-13, 7.6D-14, -2.2D-13, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.842163 1 Sb s 5 -1.927598 1 Sb s - 34 -1.173047 1 Sb dxx 37 -1.173047 1 Sb dyy - 39 -1.173047 1 Sb dzz 28 -0.482397 1 Sb dxx - 31 -0.482397 1 Sb dyy 33 -0.482397 1 Sb dzz - 4 -0.449526 1 Sb s 3 -0.354153 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.513718D-01 - MO Center= -6.9D-14, 8.0D-14, -4.1D-14, r^2= 7.0D+00 + 6 5.039412 1 Sb s 5 -1.875608 1 Sb s + 34 -1.254859 1 Sb dxx 37 -1.254859 1 Sb dyy + 39 -1.254859 1 Sb dzz 28 -0.524715 1 Sb dxx + 31 -0.524715 1 Sb dyy 33 -0.524715 1 Sb dzz + 4 -0.468950 1 Sb s 3 -0.350059 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.707639D-01 + MO Center= 2.1D-14, -1.3D-13, 1.1D-14, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.026062 1 Sb py 17 1.001668 1 Sb py - 19 -0.720668 1 Sb px 16 -0.703535 1 Sb px - 21 -0.393072 1 Sb pz 18 -0.383727 1 Sb pz - 14 -0.346168 1 Sb py 13 0.243136 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.513718D-01 - MO Center= -2.2D-14, -3.2D-14, -4.4D-14, r^2= 7.0D+00 + 20 1.300322 1 Sb py 17 1.236454 1 Sb py + 14 -0.427551 1 Sb py 19 -0.225024 1 Sb px + 16 -0.213971 1 Sb px 11 0.186104 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.707639D-01 + MO Center= -2.5D-14, 1.2D-14, 1.9D-13, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.949678 1 Sb pz 18 0.927100 1 Sb pz - 20 0.736765 1 Sb py 17 0.719249 1 Sb py - 19 0.531000 1 Sb px 16 0.518376 1 Sb px - 15 -0.320398 1 Sb pz 14 -0.248566 1 Sb py - 13 -0.179146 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.513718D-01 - MO Center= -1.5D-13, -5.8D-14, 1.4D-13, r^2= 7.0D+00 + 21 1.312147 1 Sb pz 18 1.247698 1 Sb pz + 15 -0.431439 1 Sb pz 12 0.187796 1 Sb pz + 19 -0.159067 1 Sb px 16 -0.151254 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.707639D-01 + MO Center= 1.8D-13, 3.6D-14, 2.1D-14, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.961950 1 Sb px 16 0.939080 1 Sb px - 21 -0.818705 1 Sb pz 18 -0.799241 1 Sb pz - 20 0.362002 1 Sb py 17 0.353396 1 Sb py - 13 -0.324538 1 Sb px 15 0.276211 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.486308D-01 - MO Center= 1.5D-14, -1.4D-16, -8.5D-16, r^2= 2.8D+00 + 19 1.295968 1 Sb px 16 1.232313 1 Sb px + 13 -0.426119 1 Sb px 20 0.237054 1 Sb py + 17 0.225411 1 Sb py 10 0.185480 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.112099D-01 + MO Center= -2.7D-14, 8.0D-15, -7.6D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.891756 1 Sb dxx 37 -0.862563 1 Sb dyy - 35 -0.352331 1 Sb dxy 28 -0.274851 1 Sb dxx - 31 0.265853 1 Sb dyy 38 -0.191207 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.486308D-01 - MO Center= 5.4D-16, -4.2D-17, 2.1D-16, r^2= 2.8D+00 + 34 0.993153 1 Sb dxx 39 -0.740220 1 Sb dzz + 28 -0.316756 1 Sb dxx 37 -0.252933 1 Sb dyy + 33 0.236086 1 Sb dzz 35 -0.186667 1 Sb dxy + 36 -0.175459 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.112099D-01 + MO Center= -2.3D-15, 6.7D-15, 8.9D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.427266 1 Sb dxz 35 0.907889 1 Sb dxy - 38 -0.569643 1 Sb dyz 30 -0.439902 1 Sb dxz - 29 -0.279823 1 Sb dxy 32 0.175571 1 Sb dyz - 37 -0.160488 1 Sb dyy - - Vector 34 Occ=0.000000D+00 E= 2.486308D-01 - MO Center= -1.1D-15, -3.1D-16, -8.8D-15, r^2= 2.8D+00 + 37 1.006796 1 Sb dyy 39 -0.731878 1 Sb dzz + 31 -0.321107 1 Sb dyy 34 -0.274918 1 Sb dxx + 33 0.233425 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 3.112099D-01 + MO Center= 2.2D-14, 1.3D-14, 2.3D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.666017 1 Sb dyz 36 0.658236 1 Sb dxz - 32 -0.513488 1 Sb dyz 30 -0.202877 1 Sb dxz - 26 0.171303 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.486308D-01 - MO Center= 1.3D-14, -1.9D-16, -1.7D-15, r^2= 2.8D+00 + 35 1.761870 1 Sb dxy 29 -0.561931 1 Sb dxy + 36 0.318540 1 Sb dxz 23 0.189273 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.112099D-01 + MO Center= 3.1D-15, -9.5D-15, 1.2D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.403584 1 Sb dxy 36 -0.742884 1 Sb dxz - 39 -0.447648 1 Sb dzz 29 -0.432603 1 Sb dxy - 34 0.338119 1 Sb dxx 38 0.296413 1 Sb dyz - 30 0.228966 1 Sb dxz - - Vector 36 Occ=0.000000D+00 E= 2.486308D-01 - MO Center= 5.5D-15, -1.4D-14, 1.5D-14, r^2= 2.8D+00 + 38 1.762132 1 Sb dyz 32 -0.562014 1 Sb dyz + 36 -0.373527 1 Sb dxz 26 0.189301 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 3.112099D-01 + MO Center= 4.5D-15, -1.9D-15, 1.4D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.938472 1 Sb dzz 35 0.585129 1 Sb dxy - 37 -0.542227 1 Sb dyy 36 -0.467599 1 Sb dxz - 34 -0.396245 1 Sb dxx 33 -0.289249 1 Sb dzz - 38 0.196673 1 Sb dyz 29 -0.180344 1 Sb dxy - 31 0.167121 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.406081D-01 - MO Center= 1.5D-14, 8.5D-15, 1.3D-15, r^2= 4.2D+00 + 36 1.727002 1 Sb dxz 30 -0.550810 1 Sb dxz + 38 0.391218 1 Sb dyz 35 -0.319044 1 Sb dxy + 24 0.185527 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 7.850331D-01 + MO Center= 4.8D-16, 1.7D-15, 1.1D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.876018 1 Sb s 34 -2.612743 1 Sb dxx - 37 -2.612743 1 Sb dyy 39 -2.612743 1 Sb dzz - 28 -0.976568 1 Sb dxx 31 -0.976568 1 Sb dyy - 33 -0.976568 1 Sb dzz 5 0.634279 1 Sb s - 4 -0.388765 1 Sb s - + 6 5.741842 1 Sb s 34 -2.587130 1 Sb dxx + 37 -2.587130 1 Sb dyy 39 -2.587130 1 Sb dzz + 28 -0.989506 1 Sb dxx 31 -0.989506 1 Sb dyy + 33 -0.989506 1 Sb dzz 5 0.704775 1 Sb s + 4 -0.427504 1 Sb s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 9 7 8 11 - overlap 1.000 1.000 0.743 0.861 0.809 1.000 0.879 0.937 0.930 0.838 + beta 1 2 3 4 5 6 7 9 8 14 + overlap 1.000 1.000 0.754 0.727 0.952 1.000 0.764 0.706 0.940 0.936 alpha 11 12 13 14 15 16 17 18 19 20 - beta 13 10 14 12 15 17 16 18 19 20 - overlap 0.715 0.785 0.753 0.705 1.000 0.831 0.783 0.918 0.857 0.666 + beta 10 10 12 11 15 16 17 18 20 19 + overlap 0.605 0.750 0.776 0.872 1.000 0.750 0.729 0.976 0.884 0.827 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 27 25 26 28 29 31 - overlap 0.729 0.997 0.997 0.998 0.852 0.841 0.969 0.999 0.689 0.921 + beta 22 23 22 24 26 25 27 28 29 30 + overlap 0.747 0.907 0.656 1.000 0.969 0.995 0.973 1.000 0.977 0.752 alpha 31 32 33 34 35 36 37 38 39 - beta 30 36 36 33 34 35 37 38 39 - overlap 0.745 0.665 0.728 0.935 0.757 0.910 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7536 (Exact = 3.7500) - - - Task times cpu: 21.4s wall: 21.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH120 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 2013.3 - Time prior to 1st pass: 2013.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6319.1097006798 -6.32D+03 2.58D-02 1.49D+00 2016.6 - 1.46D-02 1.49D+00 - d= 0,ls=0.0,diis 2 -6319.1343383195 -2.46D-02 1.06D-02 8.62D-03 2019.9 - 8.74D-03 7.27D-03 - d= 0,ls=0.0,diis 3 -6319.1378069307 -3.47D-03 3.97D-03 3.43D-03 2023.1 - 2.55D-03 3.43D-03 - d= 0,ls=0.0,diis 4 -6319.1400129669 -2.21D-03 8.22D-05 4.10D-07 2026.4 - 5.49D-04 2.63D-06 - d= 0,ls=0.0,diis 5 -6319.1400148384 -1.87D-06 4.54D-06 1.41D-09 2029.6 - 6.20D-05 4.03D-08 - d= 0,ls=0.0,diis 6 -6319.1400148521 -1.37D-08 7.83D-07 2.50D-11 2032.9 - 4.12D-06 2.42D-10 - - - Total DFT energy = -6319.140014852062 - One electron energy = -8694.510763130529 - Coulomb energy = 2545.485144025853 - Exchange-Corr. energy = -170.114395747385 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000049494 - - Total iterative time = 19.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.948135D+01 - MO Center= 6.4D-18, -2.9D-16, -1.6D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.903425 1 Sb dyy 27 -0.802274 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.129912D+00 - MO Center= 7.3D-16, 6.8D-16, 5.2D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.228351 1 Sb s 3 0.695127 1 Sb s - 2 -0.266336 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.719221D+00 - MO Center= 1.1D-16, -3.4D-16, -1.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.837865 1 Sb pz 14 0.655400 1 Sb py - 12 -0.495383 1 Sb pz 13 0.494486 1 Sb px - 11 -0.387502 1 Sb py 10 -0.292363 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.719221D+00 - MO Center= 1.8D-16, 2.9D-16, -4.2D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.809206 1 Sb py 15 -0.800462 1 Sb pz - 11 -0.478439 1 Sb py 12 0.473269 1 Sb pz - 13 0.283778 1 Sb px 10 -0.167782 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.719221D+00 - MO Center= -3.2D-16, 3.7D-16, 2.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.025201 1 Sb px 10 -0.606145 1 Sb px - 14 -0.540110 1 Sb py 11 0.319337 1 Sb py - 15 -0.182559 1 Sb pz 7 -0.177340 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.346544D+00 - MO Center= 1.6D-20, 3.1D-17, 3.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.833671 1 Sb dyz 26 -0.673055 1 Sb dyz - 30 -0.161160 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.346544D+00 - MO Center= 5.1D-18, -3.9D-17, 8.7D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.056587 1 Sb dxx 33 -0.626788 1 Sb dzz - 31 -0.429800 1 Sb dyy 22 -0.387824 1 Sb dxx - 27 0.230065 1 Sb dzz 25 0.157759 1 Sb dyy - - Vector 21 Occ=1.000000D+00 E=-1.346544D+00 - MO Center= -2.5D-16, -2.6D-17, -3.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.832016 1 Sb dxz 24 -0.672447 1 Sb dxz - 32 0.159865 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.346544D+00 - MO Center= -4.7D-16, 6.3D-17, 2.1D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.836810 1 Sb dxy 23 -0.674207 1 Sb dxy - - Vector 23 Occ=1.000000D+00 E=-1.346544D+00 - MO Center= -6.1D-18, 1.7D-16, -9.0D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.970800 1 Sb dyy 33 -0.856929 1 Sb dzz - 25 -0.356335 1 Sb dyy 27 0.314539 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-4.688219D-01 - MO Center= 9.0D-15, 1.3D-14, 5.7D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.699361 1 Sb s 4 0.541266 1 Sb s - 6 0.325442 1 Sb s 3 0.243672 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.066440D-01 - MO Center= 3.6D-14, -1.3D-15, 7.9D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.723408 1 Sb pz 17 -0.577918 1 Sb py - 15 -0.353829 1 Sb pz 14 0.282668 1 Sb py - 21 -0.161367 1 Sb pz 12 0.159097 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-2.066440D-01 - MO Center= -3.7D-15, -6.8D-15, -2.1D-14, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.713316 1 Sb py 18 0.552585 1 Sb pz - 14 -0.348893 1 Sb py 15 -0.270277 1 Sb pz - 16 -0.215627 1 Sb px 20 -0.159116 1 Sb py - 11 0.156878 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-2.066440D-01 - MO Center= 4.8D-16, -6.6D-15, 9.7D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.900452 1 Sb px 13 -0.440423 1 Sb px - 19 -0.200860 1 Sb px 10 0.198034 1 Sb px - 18 0.178875 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 8.828315D-02 - MO Center= 3.5D-13, -3.5D-13, -7.2D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.845136 1 Sb s 5 -1.892785 1 Sb s - 34 -1.162448 1 Sb dxx 37 -1.162448 1 Sb dyy - 39 -1.162448 1 Sb dzz 28 -0.479642 1 Sb dxx - 31 -0.479642 1 Sb dyy 33 -0.479642 1 Sb dzz - 4 -0.421091 1 Sb s 3 -0.341404 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.115844D-01 - MO Center= -2.0D-14, -2.2D-14, 1.4D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.842403 1 Sb px 20 0.845380 1 Sb py - 16 0.725835 1 Sb px 17 0.728401 1 Sb py - 21 -0.641289 1 Sb pz 18 -0.552550 1 Sb pz - 13 -0.240378 1 Sb px 14 -0.241227 1 Sb py - 15 0.182990 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.115844D-01 - MO Center= 3.7D-14, 4.7D-14, 1.2D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.177366 1 Sb pz 18 1.014448 1 Sb pz - 20 0.604586 1 Sb py 17 0.520926 1 Sb py - 15 -0.335959 1 Sb pz 19 0.289561 1 Sb px - 16 0.249493 1 Sb px 14 -0.172517 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.115844D-01 - MO Center= -3.5D-13, 3.0D-13, -7.1D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.020820 1 Sb px 16 0.879564 1 Sb px - 20 -0.869120 1 Sb py 17 -0.748855 1 Sb py - 13 -0.291289 1 Sb px 14 0.248001 1 Sb py - 21 0.195239 1 Sb pz 18 0.168223 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 1.847363D-01 - MO Center= -4.8D-15, -1.6D-15, 4.9D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 0.930396 1 Sb dyz 34 0.868316 1 Sb dxx - 39 -0.503912 1 Sb dzz 37 -0.364405 1 Sb dyy - 35 0.313390 1 Sb dxy 32 -0.297219 1 Sb dyz - 28 -0.277387 1 Sb dxx 33 0.160977 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 1.847363D-01 - MO Center= -2.3D-15, 4.6D-15, 3.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.447805 1 Sb dyz 35 -0.779314 1 Sb dxy - 32 -0.462507 1 Sb dyz 34 -0.423774 1 Sb dxx - 37 0.262710 1 Sb dyy 29 0.248955 1 Sb dxy - 39 0.161064 1 Sb dzz 26 0.154870 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 1.847363D-01 - MO Center= -2.7D-15, -9.7D-16, 5.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.324047 1 Sb dxz 35 0.947502 1 Sb dxy - 30 -0.422972 1 Sb dxz 37 0.397791 1 Sb dyy - 34 -0.311497 1 Sb dxx 29 -0.302683 1 Sb dxy - 38 0.293563 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 1.847363D-01 - MO Center= -4.7D-14, 2.8D-14, 1.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.277038 1 Sb dxy 36 -1.133824 1 Sb dxz - 29 -0.407954 1 Sb dxy 38 0.408657 1 Sb dyz - 30 0.362204 1 Sb dxz 34 -0.236905 1 Sb dxx - 39 0.170211 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 1.847363D-01 - MO Center= -1.4D-15, -4.1D-15, -6.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.878181 1 Sb dzz 37 0.850292 1 Sb dyy - 36 -0.443465 1 Sb dxz 33 0.280538 1 Sb dzz - 31 -0.271629 1 Sb dyy 38 -0.217976 1 Sb dyz - 35 -0.168346 1 Sb dxy - - Vector 37 Occ=0.000000D+00 E= 6.901478D-01 - MO Center= -1.2D-15, 1.4D-15, -2.8D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.908891 1 Sb s 34 -2.622130 1 Sb dxx - 37 -2.622130 1 Sb dyy 39 -2.622130 1 Sb dzz - 28 -0.990460 1 Sb dxx 31 -0.990460 1 Sb dyy - 33 -0.990460 1 Sb dzz 5 0.642332 1 Sb s - 4 -0.406022 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.947877D+01 - MO Center= 2.0D-17, 5.3D-16, 4.6D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.971213 1 Sb dyy 27 -0.662225 1 Sb dzz - 22 -0.308988 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.125942D+00 - MO Center= 8.1D-16, 6.4D-16, 4.8D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.215569 1 Sb s 3 0.693988 1 Sb s - 2 -0.266191 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.715359D+00 - MO Center= 4.8D-16, 5.8D-17, -1.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.127535 1 Sb pz 12 -0.666424 1 Sb pz - 13 -0.303277 1 Sb px 9 -0.194959 1 Sb pz - 10 0.179250 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.715359D+00 - MO Center= -8.1D-16, 4.8D-16, -2.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.130705 1 Sb px 10 -0.668298 1 Sb px - 15 0.290028 1 Sb pz 7 -0.195507 1 Sb px - 12 -0.171420 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.715359D+00 - MO Center= 5.0D-17, -4.9D-16, 2.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.160628 1 Sb py 11 -0.685984 1 Sb py - 8 -0.200681 1 Sb py 15 -0.153012 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.336905D+00 - MO Center= 7.7D-18, -3.8D-16, 1.7D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.845234 1 Sb dyz 26 -0.676999 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.336905D+00 - MO Center= 4.3D-17, -3.2D-17, -5.3D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.808187 1 Sb dxz 24 -0.663407 1 Sb dxz - 28 -0.218522 1 Sb dxx - - Vector 21 Occ=1.000000D+00 E=-1.336905D+00 - MO Center= -1.6D-16, -8.6D-17, -1.3D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.029884 1 Sb dxx 33 -0.570665 1 Sb dzz - 31 -0.459220 1 Sb dyy 22 -0.377855 1 Sb dxx - 30 0.372740 1 Sb dxz 29 -0.269133 1 Sb dxy - 27 0.209372 1 Sb dzz 25 0.168483 1 Sb dyy - - Vector 22 Occ=1.000000D+00 E=-1.336905D+00 - MO Center= -2.6D-17, -2.8D-16, 2.3D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.827103 1 Sb dxy 23 -0.670347 1 Sb dxy - 28 0.151081 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.336905D+00 - MO Center= -8.5D-18, -1.8D-16, -1.6D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.954319 1 Sb dyy 33 -0.889214 1 Sb dzz - 25 -0.350131 1 Sb dyy 27 0.326244 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-3.930834D-01 - MO Center= 1.4D-14, 1.7D-14, 9.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.649595 1 Sb s 4 0.645917 1 Sb s - 5 0.500368 1 Sb s 3 0.229279 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.521760D-01 - MO Center= -4.5D-15, -7.9D-15, 1.5D-16, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.650566 1 Sb py 20 -0.344721 1 Sb py - 14 -0.339302 1 Sb py 16 0.276670 1 Sb px - 18 0.255070 1 Sb pz 11 0.153201 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-1.521760D-01 - MO Center= 6.7D-16, 8.1D-15, 4.2D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.472986 1 Sb pz 16 0.447235 1 Sb px - 17 -0.375644 1 Sb py 21 -0.250625 1 Sb pz - 15 -0.246685 1 Sb pz 19 -0.236980 1 Sb px - 13 -0.233255 1 Sb px 20 0.199046 1 Sb py - 14 0.195916 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-1.521760D-01 - MO Center= 3.0D-14, 2.2D-14, 1.3D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.536915 1 Sb px 18 -0.525421 1 Sb pz - 19 -0.284500 1 Sb px 13 -0.280027 1 Sb px - 21 0.278409 1 Sb pz 15 0.274032 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 6.434438D-02 - MO Center= -4.5D-14, -2.2D-14, -1.9D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.751585 1 Sb s 5 -1.957366 1 Sb s - 34 -1.135020 1 Sb dxx 37 -1.135020 1 Sb dyy - 39 -1.135020 1 Sb dzz 28 -0.454096 1 Sb dxx - 31 -0.454096 1 Sb dyy 33 -0.454096 1 Sb dzz - 4 -0.424031 1 Sb s 3 -0.355507 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.531299D-01 - MO Center= 2.1D-15, 8.3D-15, 2.5D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.235968 1 Sb pz 18 1.213740 1 Sb pz - 20 0.427877 1 Sb py 15 -0.420365 1 Sb pz - 17 0.420182 1 Sb py 12 0.182088 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.531299D-01 - MO Center= 7.8D-15, -1.9D-14, 4.2D-15, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.050592 1 Sb py 17 1.031698 1 Sb py - 19 -0.721924 1 Sb px 16 -0.708941 1 Sb px - 14 -0.357317 1 Sb py 21 -0.308010 1 Sb pz - 18 -0.302471 1 Sb pz 13 0.245533 1 Sb px - 11 0.154777 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.531299D-01 - MO Center= 5.3D-14, 2.6D-14, -1.6D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.090652 1 Sb px 16 1.071038 1 Sb px - 20 0.658001 1 Sb py 17 0.646168 1 Sb py - 13 -0.370942 1 Sb px 21 -0.311928 1 Sb pz - 18 -0.306318 1 Sb pz 14 -0.223793 1 Sb py - 10 0.160679 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.312377D-01 - MO Center= -1.5D-14, 9.1D-15, -1.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.974367 1 Sb dxx 35 -0.571730 1 Sb dxy - 37 -0.497460 1 Sb dyy 39 -0.476907 1 Sb dzz - 28 -0.300702 1 Sb dxx 38 0.296123 1 Sb dyz - 29 0.176443 1 Sb dxy 31 0.153522 1 Sb dyy - - Vector 33 Occ=0.000000D+00 E= 2.312377D-01 - MO Center= -1.5D-15, -2.6D-15, 5.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.884340 1 Sb dyy 39 -0.738106 1 Sb dzz - 38 0.536273 1 Sb dyz 35 -0.528284 1 Sb dxy - 31 -0.272918 1 Sb dyy 33 0.227789 1 Sb dzz - 32 -0.165501 1 Sb dyz 29 0.163035 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.312377D-01 - MO Center= -3.0D-14, -3.7D-16, 4.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.590330 1 Sb dxz 35 -0.739670 1 Sb dxy - 30 -0.490795 1 Sb dxz 38 -0.356449 1 Sb dyz - 29 0.228271 1 Sb dxy 24 0.163778 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.312377D-01 - MO Center= -5.2D-15, -1.7D-14, -4.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.639486 1 Sb dyz 32 -0.505966 1 Sb dyz - 36 0.465215 1 Sb dxz 35 0.347601 1 Sb dxy - 39 0.278417 1 Sb dzz 37 -0.176221 1 Sb dyy - 26 0.168841 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 2.312377D-01 - MO Center= -9.1D-15, -2.1D-14, -1.7D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.410424 1 Sb dxy 36 0.719411 1 Sb dxz - 39 -0.470145 1 Sb dzz 29 -0.435274 1 Sb dxy - 34 0.306292 1 Sb dxx 38 -0.270085 1 Sb dyz - 30 -0.222019 1 Sb dxz 37 0.163853 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.339104D-01 - MO Center= 8.3D-16, 1.5D-15, 1.7D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.935472 1 Sb s 34 -2.626092 1 Sb dxx - 37 -2.626092 1 Sb dyy 39 -2.626092 1 Sb dzz - 28 -0.980416 1 Sb dxx 31 -0.980416 1 Sb dyy - 33 -0.980416 1 Sb dzz 5 0.612387 1 Sb s - 4 -0.388232 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 5 6 7 9 8 10 - overlap 1.000 1.000 0.677 0.723 0.736 1.000 0.976 0.943 0.927 0.847 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 17 18 17 19 21 - overlap 0.845 0.955 0.975 0.968 1.000 0.643 0.752 0.753 0.993 0.959 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 26 25 26 28 31 29 - overlap 0.969 0.983 0.996 0.997 0.757 0.774 0.621 0.997 0.933 0.970 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 32 35 36 34 33 37 38 39 - overlap 0.953 0.807 0.656 0.684 0.858 0.848 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7557 (Exact = 3.7500) - - - Task times cpu: 21.4s wall: 21.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH147 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 2034.7 - Time prior to 1st pass: 2034.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6318.8448652718 -6.32D+03 2.57D-02 1.53D+00 2038.0 - 1.37D-02 1.52D+00 - d= 0,ls=0.0,diis 2 -6318.8695573850 -2.47D-02 1.04D-02 8.56D-03 2041.2 - 8.89D-03 7.19D-03 - d= 0,ls=0.0,diis 3 -6318.8730772409 -3.52D-03 3.87D-03 3.32D-03 2044.5 - 2.72D-03 3.16D-03 - d= 0,ls=0.0,diis 4 -6318.8751552982 -2.08D-03 7.53D-05 3.43D-07 2047.7 - 3.21D-04 1.53D-06 - d= 0,ls=0.0,diis 5 -6318.8751562097 -9.12D-07 4.74D-06 1.97D-09 2051.0 - 3.35D-05 9.49D-09 - d= 0,ls=0.0,diis 6 -6318.8751562155 -5.79D-09 9.21D-07 1.17D-10 2054.2 - 2.10D-06 9.40D-11 - - - Total DFT energy = -6318.875156215524 - One electron energy = -8694.552058309238 - Coulomb energy = 2545.526097675035 - Exchange-Corr. energy = -169.849195581320 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000049363 - - Total iterative time = 19.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.947619D+01 - MO Center= 1.2D-16, -2.2D-16, -7.4D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.963316 1 Sb dzz 25 -0.691399 1 Sb dyy - 22 -0.271916 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.129547D+00 - MO Center= -3.5D-16, 3.5D-16, 2.0D-15, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.227320 1 Sb s 3 0.695474 1 Sb s - 2 -0.266241 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.718757D+00 - MO Center= -7.5D-17, 3.7D-16, -1.1D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.171857 1 Sb pz 12 -0.692891 1 Sb pz - 9 -0.202734 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.718757D+00 - MO Center= 3.5D-16, -1.3D-16, 1.0D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.838073 1 Sb px 14 -0.819225 1 Sb py - 10 -0.495532 1 Sb px 11 0.484388 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.718757D+00 - MO Center= 5.0D-18, 1.1D-16, 3.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.838293 1 Sb py 13 0.820381 1 Sb px - 11 -0.495663 1 Sb py 10 -0.485072 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.346072D+00 - MO Center= -1.6D-16, 9.8D-16, 2.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.250465 1 Sb dxz 31 0.666891 1 Sb dyy - 32 0.666835 1 Sb dyz 24 -0.459041 1 Sb dxz - 28 -0.442800 1 Sb dxx 25 -0.244813 1 Sb dyy - 26 -0.244792 1 Sb dyz 33 -0.224091 1 Sb dzz - 22 0.162550 1 Sb dxx - - Vector 20 Occ=1.000000D+00 E=-1.346072D+00 - MO Center= -3.8D-16, 8.2D-16, -1.2D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.576107 1 Sb dyz 29 0.711429 1 Sb dxy - 26 -0.578583 1 Sb dyz 30 -0.315144 1 Sb dxz - 31 -0.308637 1 Sb dyy 23 -0.261163 1 Sb dxy - 28 0.216298 1 Sb dxx - - Vector 21 Occ=1.000000D+00 E=-1.346072D+00 - MO Center= 2.6D-16, -9.4D-16, -1.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.694841 1 Sb dxy 32 -0.641151 1 Sb dyz - 23 -0.622169 1 Sb dxy 26 0.235364 1 Sb dyz - 31 0.184127 1 Sb dyy - - Vector 22 Occ=1.000000D+00 E=-1.346072D+00 - MO Center= -1.8D-15, -1.7D-15, -1.8D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.311353 1 Sb dxz 31 -0.727090 1 Sb dyy - 24 -0.481392 1 Sb dxz 28 0.440333 1 Sb dxx - 33 0.286758 1 Sb dzz 25 0.266912 1 Sb dyy - 32 -0.224519 1 Sb dyz 22 -0.161644 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.346072D+00 - MO Center= 2.9D-16, 1.2D-16, -4.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.991830 1 Sb dzz 28 -0.825492 1 Sb dxx - 27 -0.364097 1 Sb dzz 22 0.303035 1 Sb dxx - 31 -0.166339 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-4.684098D-01 - MO Center= -5.4D-16, 4.1D-15, 2.4D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.698079 1 Sb s 4 0.541527 1 Sb s - 6 0.327031 1 Sb s 3 0.243683 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.063629D-01 - MO Center= -9.6D-15, 1.8D-14, -6.3D-14, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.811441 1 Sb pz 15 -0.396892 1 Sb pz - 17 -0.330590 1 Sb py 16 0.305609 1 Sb px - 21 -0.180706 1 Sb pz 12 0.178470 1 Sb pz - 14 0.161698 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-2.063629D-01 - MO Center= 8.8D-15, 1.6D-15, 5.8D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.829697 1 Sb px 13 -0.405821 1 Sb px - 18 -0.380548 1 Sb pz 15 0.186134 1 Sb pz - 19 -0.184772 1 Sb px 10 0.182485 1 Sb px - 17 -0.167063 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-2.063629D-01 - MO Center= -2.7D-15, -6.3D-15, 2.6D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.850837 1 Sb py 14 -0.416162 1 Sb py - 16 0.281655 1 Sb px 18 0.240561 1 Sb pz - 20 -0.189480 1 Sb py 11 0.187135 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 8.910763D-02 - MO Center= 1.2D-13, -3.4D-13, -4.6D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.823795 1 Sb s 5 -1.897997 1 Sb s - 34 -1.152760 1 Sb dxx 37 -1.152760 1 Sb dyy - 39 -1.152760 1 Sb dzz 28 -0.473122 1 Sb dxx - 31 -0.473122 1 Sb dyy 33 -0.473122 1 Sb dzz - 4 -0.414280 1 Sb s 3 -0.341223 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.140872D-01 - MO Center= 7.7D-14, 2.6D-13, 4.4D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.193244 1 Sb pz 18 1.027923 1 Sb pz - 20 0.605303 1 Sb py 17 0.521440 1 Sb py - 15 -0.340429 1 Sb pz 19 0.213210 1 Sb px - 16 0.183670 1 Sb px 14 -0.172691 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.140872D-01 - MO Center= -1.6D-14, 1.1D-13, -5.2D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.209340 1 Sb py 17 1.041789 1 Sb py - 21 -0.578294 1 Sb pz 18 -0.498173 1 Sb pz - 14 -0.345021 1 Sb py 19 -0.196856 1 Sb px - 16 -0.169582 1 Sb px 15 0.164986 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.140872D-01 - MO Center= -2.0D-13, -3.6D-14, 5.1D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.323431 1 Sb px 16 1.140073 1 Sb px - 13 -0.377571 1 Sb px 21 -0.278255 1 Sb pz - 18 -0.239704 1 Sb pz 10 0.162743 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 1.847664D-01 - MO Center= 3.1D-14, 2.0D-14, -1.9D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.557667 1 Sb dxz 35 -0.675439 1 Sb dxy - 30 -0.497665 1 Sb dxz 38 0.398362 1 Sb dyz - 39 0.254154 1 Sb dzz 29 0.215799 1 Sb dxy - 37 -0.209912 1 Sb dyy 24 0.166661 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 1.847664D-01 - MO Center= -2.5D-15, 8.0D-15, 5.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.615205 1 Sb dxy 36 0.762607 1 Sb dxz - 29 -0.516048 1 Sb dxy 30 -0.243648 1 Sb dxz - 23 0.172817 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 1.847664D-01 - MO Center= 1.1D-14, -5.1D-14, 2.5D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.614682 1 Sb dyz 32 -0.515881 1 Sb dyz - 39 -0.447092 1 Sb dzz 36 -0.224800 1 Sb dxz - 37 0.224169 1 Sb dyy 34 0.222923 1 Sb dxx - 26 0.172761 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 1.847664D-01 - MO Center= -7.7D-15, 1.3D-14, 2.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.799611 1 Sb dzz 37 0.777426 1 Sb dyy - 38 -0.622661 1 Sb dyz 36 0.441150 1 Sb dxz - 35 -0.437750 1 Sb dxy 33 0.255471 1 Sb dzz - 31 -0.248383 1 Sb dyy 32 0.198936 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 1.847664D-01 - MO Center= 1.9D-15, -1.9D-15, 3.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.017426 1 Sb dxx 37 -0.611288 1 Sb dyy - 39 -0.406138 1 Sb dzz 28 -0.325061 1 Sb dxx - 38 -0.323746 1 Sb dyz 31 0.195303 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 6.925813D-01 - MO Center= -2.4D-15, 4.3D-15, 8.7D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.923304 1 Sb s 34 -2.625097 1 Sb dxx - 37 -2.625097 1 Sb dyy 39 -2.625097 1 Sb dzz - 28 -0.989889 1 Sb dxx 31 -0.989889 1 Sb dyy - 33 -0.989889 1 Sb dzz 5 0.634535 1 Sb s - 4 -0.403570 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.947362D+01 - MO Center= -1.5D-17, 1.2D-16, 4.3D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.886570 1 Sb dyy 27 -0.823809 1 Sb dzz - 24 -0.152160 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-5.125459D+00 - MO Center= 3.1D-17, 3.8D-16, 1.7D-15, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.214798 1 Sb s 3 0.694339 1 Sb s - 2 -0.266100 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.714788D+00 - MO Center= 1.2D-16, 8.9D-18, -1.3D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.171211 1 Sb pz 12 -0.692281 1 Sb pz - 9 -0.202538 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.714788D+00 - MO Center= 1.1D-15, -2.6D-18, 6.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.090241 1 Sb px 10 -0.644421 1 Sb px - 14 -0.429001 1 Sb py 11 0.253574 1 Sb py - 7 -0.188536 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.714788D+00 - MO Center= -3.9D-16, -2.7D-16, 7.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.092999 1 Sb py 11 -0.646052 1 Sb py - 13 0.427913 1 Sb px 10 -0.252931 1 Sb px - 8 -0.189013 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.336551D+00 - MO Center= -3.2D-16, -6.4D-17, -2.4D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.754953 1 Sb dxz 24 -0.643958 1 Sb dxz - 29 0.563587 1 Sb dxy 23 -0.206801 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.336551D+00 - MO Center= 2.4D-16, -2.0D-17, -1.2D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.741721 1 Sb dxy 23 -0.639103 1 Sb dxy - 30 -0.573537 1 Sb dxz 24 0.210452 1 Sb dxz - 32 -0.177376 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.336551D+00 - MO Center= -2.6D-17, 1.1D-16, -2.6D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.837386 1 Sb dyz 26 -0.674206 1 Sb dyz - 29 0.188586 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.336551D+00 - MO Center= -7.6D-17, -2.5D-18, -9.2D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.057074 1 Sb dyy 28 -0.617487 1 Sb dxx - 33 -0.439587 1 Sb dzz 25 -0.387880 1 Sb dyy - 22 0.226579 1 Sb dxx 27 0.161301 1 Sb dzz - 29 0.157962 1 Sb dxy - - Vector 23 Occ=1.000000D+00 E=-1.336551D+00 - MO Center= -3.9D-16, 8.9D-17, -3.1D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.971034 1 Sb dzz 28 -0.867151 1 Sb dxx - 27 -0.356309 1 Sb dzz 22 0.318190 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-3.938714D-01 - MO Center= 6.7D-15, 5.1D-15, 2.7D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.643221 1 Sb s 4 0.633668 1 Sb s - 5 0.519844 1 Sb s 3 0.230469 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.512395D-01 - MO Center= 7.4D-15, 6.9D-15, 4.0D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.624634 1 Sb pz 17 -0.417607 1 Sb py - 15 -0.325333 1 Sb pz 21 -0.326201 1 Sb pz - 14 0.217506 1 Sb py 20 0.218086 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-1.512395D-01 - MO Center= -4.9D-15, 2.1D-16, 8.2D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.516007 1 Sb px 17 0.485727 1 Sb py - 13 -0.268756 1 Sb px 19 -0.269473 1 Sb px - 18 0.261284 1 Sb pz 14 -0.252985 1 Sb py - 20 -0.253660 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-1.512395D-01 - MO Center= 7.3D-14, 1.5D-15, 1.8D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.546169 1 Sb px 17 -0.400171 1 Sb py - 18 -0.334704 1 Sb pz 13 -0.284466 1 Sb px - 19 -0.285225 1 Sb px 14 0.208424 1 Sb py - 20 0.208980 1 Sb py 15 0.174326 1 Sb pz - 21 0.174792 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 6.211755D-02 - MO Center= -2.3D-13, 9.3D-14, 1.2D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.838209 1 Sb s 5 -1.938924 1 Sb s - 34 -1.172791 1 Sb dxx 37 -1.172791 1 Sb dyy - 39 -1.172791 1 Sb dzz 28 -0.475383 1 Sb dxx - 31 -0.475383 1 Sb dyy 33 -0.475383 1 Sb dzz - 4 -0.440758 1 Sb s 3 -0.355278 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.480219D-01 - MO Center= 5.3D-15, 3.2D-14, -3.2D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.045093 1 Sb py 17 1.023661 1 Sb py - 21 -0.714743 1 Sb pz 18 -0.700086 1 Sb pz - 14 -0.354301 1 Sb py 19 0.346014 1 Sb px - 16 0.338919 1 Sb px 15 0.242308 1 Sb pz - 11 0.153471 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.480219D-01 - MO Center= 5.2D-14, -1.2D-13, -1.5D-13, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.001078 1 Sb pz 18 0.980549 1 Sb pz - 20 0.788646 1 Sb py 17 0.772474 1 Sb py - 15 -0.339379 1 Sb pz 19 -0.314137 1 Sb px - 16 -0.307695 1 Sb px 14 -0.267362 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.480219D-01 - MO Center= 1.4D-13, -8.4D-15, 5.8D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.226537 1 Sb px 16 1.201385 1 Sb px - 21 0.458026 1 Sb pz 18 0.448634 1 Sb pz - 13 -0.415813 1 Sb px 10 0.180116 1 Sb px - 15 -0.155277 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.348905D-01 - MO Center= -3.1D-15, 3.7D-15, -1.4D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.353002 1 Sb dyz 36 -1.000062 1 Sb dxz - 35 0.582372 1 Sb dxy 32 -0.418174 1 Sb dyz - 30 0.309091 1 Sb dxz 29 -0.179995 1 Sb dxy - 37 -0.157040 1 Sb dyy - - Vector 33 Occ=0.000000D+00 E= 2.348905D-01 - MO Center= -7.6D-15, -4.0D-15, -1.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.471862 1 Sb dxz 38 1.013743 1 Sb dyz - 30 -0.454911 1 Sb dxz 32 -0.313319 1 Sb dyz - 24 0.151840 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.348905D-01 - MO Center= 3.5D-15, -6.2D-15, -5.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.142395 1 Sb dxy 37 -0.714913 1 Sb dyy - 38 -0.622549 1 Sb dyz 39 0.401258 1 Sb dzz - 29 -0.353082 1 Sb dxy 34 0.313655 1 Sb dxx - 31 0.220959 1 Sb dyy 32 0.192412 1 Sb dyz - 36 0.171958 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.348905D-01 - MO Center= -2.4D-15, -7.6D-17, -2.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.942681 1 Sb dzz 35 -0.696818 1 Sb dxy - 34 -0.635353 1 Sb dxx 37 -0.307328 1 Sb dyy - 33 -0.291356 1 Sb dzz 29 0.215366 1 Sb dxy - 28 0.196369 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.348905D-01 - MO Center= -6.6D-14, 5.4D-15, 3.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.063384 1 Sb dxy 34 -0.761763 1 Sb dxx - 37 0.659808 1 Sb dyy 29 -0.328662 1 Sb dxy - 36 0.251490 1 Sb dxz 28 0.235439 1 Sb dxx - 31 -0.203928 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.329430D-01 - MO Center= 2.5D-14, -9.7D-15, -6.4D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.869288 1 Sb s 34 -2.610023 1 Sb dxx - 37 -2.610023 1 Sb dyy 39 -2.610023 1 Sb dzz - 28 -0.972185 1 Sb dxx 31 -0.972185 1 Sb dyy - 33 -0.972185 1 Sb dzz 5 0.634674 1 Sb s - 4 -0.380312 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 8 9 7 10 - overlap 1.000 1.000 0.995 0.744 0.747 1.000 0.868 0.719 0.752 0.788 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 13 14 15 16 17 18 22 21 - overlap 0.904 0.850 0.901 0.938 1.000 0.998 0.921 0.920 0.652 0.891 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 19 23 24 25 27 26 28 30 29 - overlap 0.878 0.736 0.997 0.998 0.944 0.915 0.878 0.998 0.894 0.896 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 33 36 32 32 36 37 38 39 - overlap 0.829 0.845 0.617 0.665 0.619 0.736 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7549 (Exact = 3.7500) - - - Task times cpu: 21.4s wall: 21.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH407 (AD Boese, NC Handy, J.Chem.Phys. 114, 5497 (2001) doi:10.1063/1.1347371) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 2056.1 - Time prior to 1st pass: 2056.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6318.9269686832 -6.32D+03 2.53D-02 1.59D+00 2059.4 - 2.34D-02 1.59D+00 - d= 0,ls=0.0,diis 2 -6318.9555489529 -2.86D-02 1.02D-02 8.62D-03 2062.6 - 1.30D-02 6.17D-03 - d= 0,ls=0.0,diis 3 -6318.9578006434 -2.25D-03 3.56D-03 3.16D-03 2065.9 - 1.20D-02 4.08D-03 - d= 0,ls=0.0,diis 4 -6318.9604014406 -2.60D-03 8.11D-05 1.20D-06 2069.2 - 4.05D-03 1.08D-04 - d= 0,ls=0.0,diis 5 -6318.9604657210 -6.43D-05 8.92D-06 1.42D-07 2072.4 - 5.83D-04 6.83D-06 - Resetting Diis - d= 0,ls=0.0,diis 6 -6318.9604694550 -3.73D-06 2.78D-06 1.37D-09 2075.7 - 2.93D-05 5.77D-08 - d= 0,ls=0.0,diis 7 -6318.9604694778 -2.28D-08 1.59D-06 1.52D-10 2078.9 - 4.11D-06 1.92D-10 - - - Total DFT energy = -6318.960469477808 - One electron energy = -8694.570969815621 - Coulomb energy = 2545.547937123673 - Exchange-Corr. energy = -169.937436785860 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000050981 - - Total iterative time = 22.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.946764D+01 - MO Center= -8.6D-17, -8.6D-17, -2.9D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.981588 1 Sb dzz 22 -0.514934 1 Sb dxx - 25 -0.466655 1 Sb dyy 24 -0.215627 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-5.132819D+00 - MO Center= -4.0D-16, 8.2D-16, -3.2D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.223078 1 Sb s 3 0.695492 1 Sb s - 2 -0.266170 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.723174D+00 - MO Center= 1.4D-16, 3.2D-16, 6.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.004904 1 Sb px 15 0.597808 1 Sb pz - 10 -0.594256 1 Sb px 12 -0.353517 1 Sb pz - 7 -0.173871 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.723174D+00 - MO Center= -2.9D-16, 1.8D-16, -2.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.966106 1 Sb pz 13 -0.601160 1 Sb px - 12 -0.571313 1 Sb pz 10 0.355500 1 Sb px - 14 -0.284860 1 Sb py 11 0.168454 1 Sb py - 9 -0.167158 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.723174D+00 - MO Center= -3.4D-17, -8.6D-16, -2.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.134046 1 Sb py 11 -0.670625 1 Sb py - 15 0.291829 1 Sb pz 8 -0.196216 1 Sb py - 12 -0.172575 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.350270D+00 - MO Center= 1.7D-17, -7.1D-17, 6.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.824367 1 Sb dxz 24 -0.669985 1 Sb dxz - 29 -0.184039 1 Sb dxy 32 -0.167027 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.350270D+00 - MO Center= -1.5D-16, -5.9D-16, -5.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.753266 1 Sb dyz 26 -0.643874 1 Sb dyz - 29 0.521090 1 Sb dxy 30 0.213022 1 Sb dxz - 23 -0.191367 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.350270D+00 - MO Center= 1.1D-15, 2.8D-15, 4.0D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.744114 1 Sb dxy 23 -0.640513 1 Sb dxy - 32 -0.534368 1 Sb dyz 26 0.196243 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.350270D+00 - MO Center= -4.5D-16, -1.9D-16, 8.4D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.999263 1 Sb dyy 28 -0.798670 1 Sb dxx - 25 -0.366972 1 Sb dyy 22 0.293306 1 Sb dxx - 33 -0.200593 1 Sb dzz 29 0.187957 1 Sb dxy - - Vector 23 Occ=1.000000D+00 E=-1.350270D+00 - MO Center= -2.2D-16, -6.7D-17, 1.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.043452 1 Sb dzz 28 -0.691088 1 Sb dxx - 27 -0.383200 1 Sb dzz 31 -0.352364 1 Sb dyy - 22 0.253797 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.709018D-01 - MO Center= -2.5D-15, 1.1D-14, 3.6D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.691074 1 Sb s 4 0.544687 1 Sb s - 6 0.337887 1 Sb s 3 0.243333 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.096435D-01 - MO Center= -4.9D-15, -7.3D-15, -8.6D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.684635 1 Sb px 17 0.587379 1 Sb py - 13 -0.335243 1 Sb px 14 -0.287620 1 Sb py - 18 -0.205132 1 Sb pz 19 -0.155396 1 Sb px - 10 0.150780 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-2.096435D-01 - MO Center= 1.2D-15, -1.5D-15, 8.1D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.681525 1 Sb py 16 -0.616506 1 Sb px - 14 -0.333720 1 Sb py 13 0.301883 1 Sb px - 20 -0.154690 1 Sb py 11 0.150095 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-2.096435D-01 - MO Center= -1.3D-14, 2.0D-14, 6.9D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.895811 1 Sb pz 15 -0.438649 1 Sb pz - 17 0.215238 1 Sb py 21 -0.203328 1 Sb pz - 12 0.197288 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 8.500123D-02 - MO Center= -3.4D-15, 2.4D-13, -7.5D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.769661 1 Sb s 5 -1.912319 1 Sb s - 34 -1.128432 1 Sb dxx 37 -1.128432 1 Sb dyy - 39 -1.128432 1 Sb dzz 28 -0.456273 1 Sb dxx - 31 -0.456273 1 Sb dyy 33 -0.456273 1 Sb dzz - 4 -0.396982 1 Sb s 3 -0.340899 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.155760D-01 - MO Center= -1.8D-14, 8.3D-15, -6.7D-15, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.333878 1 Sb px 16 1.151743 1 Sb px - 13 -0.381855 1 Sb px 21 -0.229752 1 Sb pz - 18 -0.198380 1 Sb pz 10 0.164634 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.155760D-01 - MO Center= -3.0D-14, -3.4D-14, -4.1D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.067849 1 Sb pz 18 0.922039 1 Sb pz - 20 0.805437 1 Sb py 17 0.695458 1 Sb py - 15 -0.305698 1 Sb pz 14 -0.230576 1 Sb py - 19 0.212760 1 Sb px 16 0.183709 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.155760D-01 - MO Center= 3.1D-14, -2.4D-13, 1.7D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.087791 1 Sb py 17 0.939258 1 Sb py - 21 -0.800756 1 Sb pz 18 -0.691416 1 Sb pz - 14 -0.311407 1 Sb py 15 0.229236 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 1.807051D-01 - MO Center= 8.4D-15, -2.2D-15, -4.4D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.737564 1 Sb dyz 32 -0.554878 1 Sb dyz - 35 -0.335555 1 Sb dxy 26 0.185879 1 Sb dyz - 39 -0.186368 1 Sb dzz 36 -0.154529 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 1.807051D-01 - MO Center= 2.0D-14, 3.3D-15, 9.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.763691 1 Sb dxz 30 -0.563222 1 Sb dxz - 35 0.261778 1 Sb dxy 38 0.231883 1 Sb dyz - 24 0.188674 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 1.807051D-01 - MO Center= -2.6D-14, 2.8D-15, -4.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.572866 1 Sb dxy 29 -0.502283 1 Sb dxy - 37 -0.414106 1 Sb dyy 38 0.388686 1 Sb dyz - 36 -0.300128 1 Sb dxz 39 0.297840 1 Sb dzz - 23 0.168260 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 1.807051D-01 - MO Center= 1.5D-14, -1.6D-15, 8.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.949596 1 Sb dyy 35 0.724177 1 Sb dxy - 34 -0.539104 1 Sb dxx 39 -0.410492 1 Sb dzz - 31 -0.303247 1 Sb dyy 29 -0.231261 1 Sb dxy - 28 0.172159 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 1.807051D-01 - MO Center= 2.3D-14, 1.6D-16, -2.8D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.887929 1 Sb dzz 34 0.878158 1 Sb dxx - 35 0.288125 1 Sb dxy 33 0.283554 1 Sb dzz - 28 -0.280433 1 Sb dxx 38 -0.190490 1 Sb dyz - 36 0.154359 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 6.941738D-01 - MO Center= -3.6D-16, -5.1D-16, -6.0D-17, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.960165 1 Sb s 34 -2.633203 1 Sb dxx - 37 -2.633203 1 Sb dyy 39 -2.633203 1 Sb dzz - 28 -0.990706 1 Sb dxx 31 -0.990706 1 Sb dyy - 33 -0.990706 1 Sb dzz 5 0.616814 1 Sb s - 4 -0.401512 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.946513D+01 - MO Center= -7.5D-17, -1.9D-16, 2.8D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.980201 1 Sb dxx 27 -0.603336 1 Sb dzz - 25 -0.376864 1 Sb dyy 24 0.159960 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-5.128391D+00 - MO Center= -1.5D-16, 7.4D-16, -1.5D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.212169 1 Sb s 3 0.694524 1 Sb s - 2 -0.266069 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.718712D+00 - MO Center= -6.7D-17, 5.2D-17, 2.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.963466 1 Sb pz 14 -0.633575 1 Sb py - 12 -0.569563 1 Sb pz 11 0.374544 1 Sb py - 13 -0.221366 1 Sb px 9 -0.166632 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.718712D+00 - MO Center= 2.5D-16, 4.0D-16, -1.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.143528 1 Sb px 10 -0.676008 1 Sb px - 15 0.266457 1 Sb pz 7 -0.197774 1 Sb px - 12 -0.157519 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.718712D+00 - MO Center= 2.5D-16, -1.8D-16, -5.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.988554 1 Sb py 15 0.615971 1 Sb pz - 11 -0.584393 1 Sb py 12 -0.364137 1 Sb pz - 8 -0.170971 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.340040D+00 - MO Center= 1.2D-16, 1.1D-16, 3.8D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.527448 1 Sb dyz 30 0.895131 1 Sb dxz - 26 -0.560694 1 Sb dyz 29 -0.528005 1 Sb dxy - 24 -0.328584 1 Sb dxz 23 0.193819 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.340040D+00 - MO Center= -2.0D-16, 1.8D-17, -2.6D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.610571 1 Sb dxz 32 -0.792897 1 Sb dyz - 24 -0.591207 1 Sb dxz 29 0.435823 1 Sb dxy - 26 0.291056 1 Sb dyz 23 -0.159981 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.340040D+00 - MO Center= 1.2D-16, -3.8D-16, 7.3D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.715704 1 Sb dxy 32 0.671656 1 Sb dyz - 23 -0.629799 1 Sb dxy 26 -0.246551 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.340040D+00 - MO Center= 1.1D-16, -4.3D-17, 2.4D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.000653 1 Sb dyy 28 -0.820086 1 Sb dxx - 25 -0.367319 1 Sb dyy 22 0.301036 1 Sb dxx - 33 -0.180567 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.340040D+00 - MO Center= 5.3D-18, -6.6D-17, 3.1D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.050977 1 Sb dzz 28 -0.681880 1 Sb dxx - 27 -0.385792 1 Sb dzz 31 -0.369098 1 Sb dyy - 22 0.250304 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-3.820560D-01 - MO Center= 1.3D-15, 1.5D-14, -6.7D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.938316 1 Sb s 4 0.590885 1 Sb s - 5 0.509631 1 Sb s 3 0.221978 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.442031D-01 - MO Center= 3.4D-15, -2.2D-14, 1.2D-14, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.562570 1 Sb py 20 -0.495328 1 Sb py - 14 -0.315831 1 Sb py 18 -0.215496 1 Sb pz - 21 0.189739 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-1.442031D-01 - MO Center= 6.2D-15, -7.2D-15, -1.9D-14, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.568578 1 Sb pz 21 -0.500618 1 Sb pz - 15 -0.319204 1 Sb pz 17 0.218820 1 Sb py - 20 -0.192665 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-1.442031D-01 - MO Center= 3.7D-15, 5.0D-15, -5.3D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.602398 1 Sb px 19 -0.530396 1 Sb px - 13 -0.338190 1 Sb px 10 0.153595 1 Sb px - - Vector 28 Occ=0.000000D+00 E=-6.013186D-03 - MO Center= -2.4D-14, -4.9D-15, -2.1D-15, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.271475 1 Sb s 5 -1.866096 1 Sb s - 34 -1.378078 1 Sb dxx 37 -1.378078 1 Sb dyy - 39 -1.378078 1 Sb dzz 28 -0.585385 1 Sb dxx - 31 -0.585385 1 Sb dyy 33 -0.585385 1 Sb dzz - 4 -0.547936 1 Sb s 3 -0.363397 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.033631D-01 - MO Center= 1.1D-14, -1.4D-15, -3.2D-16, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.354466 1 Sb px 19 1.255205 1 Sb px - 13 -0.483237 1 Sb px 10 0.210132 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.033631D-01 - MO Center= -4.8D-16, 2.0D-16, 1.1D-15, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.360716 1 Sb pz 21 1.260997 1 Sb pz - 15 -0.485467 1 Sb pz 12 0.211102 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.033631D-01 - MO Center= 1.6D-15, 1.8D-14, 2.0D-16, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.354677 1 Sb py 20 1.255400 1 Sb py - 14 -0.483312 1 Sb py 11 0.210165 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 2.695467D-01 - MO Center= -8.6D-15, 9.9D-15, 1.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.269410 1 Sb dxz 38 -1.135137 1 Sb dyz - 30 -0.390987 1 Sb dxz 32 0.349630 1 Sb dyz - 37 0.296331 1 Sb dyy 35 0.247860 1 Sb dxy - 39 -0.246147 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 2.695467D-01 - MO Center= 1.2D-15, 9.5D-16, 4.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.336081 1 Sb dyz 36 1.210001 1 Sb dxz - 32 -0.411522 1 Sb dyz 30 -0.372688 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.695467D-01 - MO Center= 2.3D-16, -5.0D-15, 1.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.637408 1 Sb dxy 29 -0.504332 1 Sb dxy - 37 0.360797 1 Sb dyy 38 0.355775 1 Sb dyz - 36 -0.254928 1 Sb dxz 39 -0.182610 1 Sb dzz - 34 -0.178187 1 Sb dxx 23 0.168333 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.695467D-01 - MO Center= 5.7D-16, -6.1D-15, -5.9D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.925752 1 Sb dyy 35 -0.701747 1 Sb dxy - 34 -0.602340 1 Sb dxx 39 -0.323412 1 Sb dzz - 31 -0.285138 1 Sb dyy 36 -0.266145 1 Sb dxz - 38 0.226004 1 Sb dyz 29 0.216143 1 Sb dxy - 28 0.185525 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.695467D-01 - MO Center= 2.1D-15, -3.5D-16, 5.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.942537 1 Sb dzz 34 -0.830146 1 Sb dxx - 33 -0.290308 1 Sb dzz 28 0.255690 1 Sb dxx - 36 0.227782 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 7.367247D-01 - MO Center= 1.6D-15, -4.2D-15, 3.0D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.469944 1 Sb s 34 -2.515353 1 Sb dxx - 37 -2.515353 1 Sb dyy 39 -2.515353 1 Sb dzz - 28 -0.944389 1 Sb dxx 31 -0.944389 1 Sb dyy - 33 -0.944389 1 Sb dzz 5 0.771871 1 Sb s - 4 -0.382081 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 7 8 9 11 - overlap 1.000 1.000 0.997 1.000 0.997 1.000 0.968 0.842 0.821 0.852 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 14 13 15 17 16 18 20 19 - overlap 0.866 0.990 0.769 0.755 1.000 0.950 0.903 0.952 0.879 0.762 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 27 25 26 28 29 30 - overlap 0.769 0.994 0.999 0.996 0.806 0.795 0.958 0.992 0.951 0.761 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 33 33 34 34 36 37 38 39 - overlap 0.767 0.668 0.738 0.717 0.682 0.931 0.995 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7591 (Exact = 3.7500) - - - Task times cpu: 24.7s wall: 24.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTH407P (AD Boese, A Chandra, JML Martin, D Marx, J.Chem.Phys. 119, 5965 (2003) doi:10.1063/1.1599338) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 2080.8 - Time prior to 1st pass: 2080.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6318.9657677974 -6.32D+03 2.54D-02 1.53D+00 2084.1 - 2.81D-02 1.54D+00 - d= 0,ls=0.0,diis 2 -6318.9957325303 -3.00D-02 1.02D-02 8.41D-03 2087.3 - 1.02D-02 5.84D-03 - d= 0,ls=0.0,diis 3 -6318.9980107429 -2.28D-03 3.60D-03 2.95D-03 2090.6 - 9.60D-03 3.49D-03 - d= 0,ls=0.0,diis 4 -6319.0001559060 -2.15D-03 9.27D-05 2.44D-06 2093.9 - 4.71D-03 1.53D-04 - d= 0,ls=0.0,diis 5 -6319.0002398140 -8.39D-05 9.37D-06 1.76D-07 2097.1 - 9.74D-04 1.33D-05 - Resetting Diis - d= 0,ls=0.0,diis 6 -6319.0002472795 -7.47D-06 3.48D-06 2.08D-09 2100.4 - 1.15D-05 2.53D-09 - d= 0,ls=0.0,diis 7 -6319.0002472809 -1.45D-09 7.67D-07 2.82D-11 2103.7 - 2.15D-06 1.39D-10 - - - Total DFT energy = -6319.000247280936 - One electron energy = -8694.445224003295 - Coulomb energy = 2545.422154002485 - Exchange-Corr. energy = -169.977177280125 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000050848 - - Total iterative time = 22.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.946837D+01 - MO Center= 8.6D-17, -1.1D-16, 7.7D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.629018 1 Sb dyz 23 0.291395 1 Sb dxy - 27 0.247604 1 Sb dzz 22 -0.221879 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.134818D+00 - MO Center= -3.6D-16, 3.4D-16, -1.8D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.220526 1 Sb s 3 0.694971 1 Sb s - 2 -0.266164 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.724958D+00 - MO Center= -8.5D-16, 4.8D-16, -2.5D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.886845 1 Sb pz 13 -0.744943 1 Sb px - 12 -0.524382 1 Sb pz 10 0.440476 1 Sb px - 14 0.186611 1 Sb py 9 -0.153419 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.724958D+00 - MO Center= -1.2D-16, -9.3D-17, 5.6D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.886391 1 Sb px 15 0.763304 1 Sb pz - 10 -0.524113 1 Sb px 12 -0.451334 1 Sb pz - 7 -0.153340 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.724958D+00 - MO Center= -3.8D-16, 3.0D-16, 1.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.154772 1 Sb py 11 -0.682804 1 Sb py - 8 -0.199769 1 Sb py 13 0.188753 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.351191D+00 - MO Center= -9.9D-16, 3.1D-16, -6.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.723757 1 Sb dxz 24 -0.632967 1 Sb dxz - 32 -0.617634 1 Sb dyz 26 0.226796 1 Sb dyz - 29 0.189442 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.351191D+00 - MO Center= 4.8D-16, -4.3D-16, -1.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.013898 1 Sb dyy 28 -0.721468 1 Sb dxx - 25 -0.372305 1 Sb dyy 32 0.309813 1 Sb dyz - 33 -0.292430 1 Sb dzz 22 0.264924 1 Sb dxx - 29 0.162497 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.351191D+00 - MO Center= 7.5D-16, 2.8D-15, -1.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.528770 1 Sb dyz 29 0.828348 1 Sb dxy - 26 -0.561367 1 Sb dyz 30 0.469836 1 Sb dxz - 23 -0.304171 1 Sb dxy 28 0.207777 1 Sb dxx - 24 -0.172525 1 Sb dxz 31 -0.172322 1 Sb dyy - - Vector 22 Occ=1.000000D+00 E=-1.351191D+00 - MO Center= 5.3D-16, -1.7D-16, -4.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.625331 1 Sb dxy 32 -0.742714 1 Sb dyz - 23 -0.596825 1 Sb dxy 30 -0.445106 1 Sb dxz - 26 0.272726 1 Sb dyz 24 0.163444 1 Sb dxz - - Vector 23 Occ=1.000000D+00 E=-1.351191D+00 - MO Center= 2.0D-16, 2.1D-16, 1.1D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.021545 1 Sb dzz 28 -0.752222 1 Sb dxx - 27 -0.375113 1 Sb dzz 22 0.276217 1 Sb dxx - 31 -0.269323 1 Sb dyy 32 0.161471 1 Sb dyz - - Vector 24 Occ=1.000000D+00 E=-4.679696D-01 - MO Center= -1.1D-14, 5.6D-15, 2.3D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.692835 1 Sb s 4 0.543022 1 Sb s - 6 0.330185 1 Sb s 3 0.243229 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.068138D-01 - MO Center= 1.4D-14, 3.4D-15, 4.5D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.665868 1 Sb pz 16 0.624324 1 Sb px - 15 0.325850 1 Sb pz 13 -0.305520 1 Sb px - 17 0.151942 1 Sb py 21 0.150904 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-2.068138D-01 - MO Center= 2.8D-14, 1.3D-15, -1.5D-14, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.638197 1 Sb pz 16 0.617182 1 Sb px - 15 -0.312309 1 Sb pz 13 -0.302025 1 Sb px - 17 0.260842 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-2.068138D-01 - MO Center= -2.8D-15, -2.1D-14, 1.6D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.874713 1 Sb py 14 -0.428050 1 Sb py - 16 -0.292493 1 Sb px 20 -0.198234 1 Sb py - 11 0.192474 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 8.869932D-02 - MO Center= -2.6D-13, 3.0D-14, 2.6D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.800357 1 Sb s 5 -1.904860 1 Sb s - 34 -1.142361 1 Sb dxx 37 -1.142361 1 Sb dyy - 39 -1.142361 1 Sb dzz 28 -0.465769 1 Sb dxx - 31 -0.465769 1 Sb dyy 33 -0.465769 1 Sb dzz - 4 -0.407039 1 Sb s 3 -0.341270 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.150112D-01 - MO Center= 2.9D-14, 2.2D-14, -2.4D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.194096 1 Sb pz 18 1.030852 1 Sb pz - 20 -0.581317 1 Sb py 17 -0.501846 1 Sb py - 15 -0.341604 1 Sb pz 19 -0.265734 1 Sb px - 16 -0.229406 1 Sb px 14 0.166302 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.150112D-01 - MO Center= 2.1D-13, 2.3D-14, 5.7D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.304450 1 Sb px 16 1.126120 1 Sb px - 13 -0.373173 1 Sb px 21 0.346007 1 Sb pz - 18 0.298705 1 Sb pz 10 0.160854 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.150112D-01 - MO Center= 2.6D-14, -4.3D-14, -4.6D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.217942 1 Sb py 17 1.051438 1 Sb py - 21 0.537423 1 Sb pz 18 0.463952 1 Sb pz - 14 -0.348425 1 Sb py 19 -0.249407 1 Sb px - 16 -0.215311 1 Sb px 15 -0.153744 1 Sb pz - 11 0.150186 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 1.833564D-01 - MO Center= 4.5D-15, -1.7D-14, 1.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.005423 1 Sb dyy 39 -0.518769 1 Sb dzz - 34 -0.486654 1 Sb dxx 36 0.438394 1 Sb dxz - 31 -0.320446 1 Sb dyy 38 0.188836 1 Sb dyz - 33 0.165340 1 Sb dzz 28 0.155105 1 Sb dxx - - Vector 33 Occ=0.000000D+00 E= 1.833564D-01 - MO Center= 1.3D-14, 1.1D-14, -1.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.465322 1 Sb dxz 35 -0.528980 1 Sb dxy - 30 -0.467023 1 Sb dxz 34 0.466446 1 Sb dxx - 38 0.425846 1 Sb dyz 37 -0.252525 1 Sb dyy - 39 -0.213921 1 Sb dzz 29 0.168595 1 Sb dxy - 24 0.156405 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 1.833564D-01 - MO Center= 7.7D-16, 4.4D-15, 3.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.367278 1 Sb dxy 38 0.875904 1 Sb dyz - 36 0.470091 1 Sb dxz 29 -0.435775 1 Sb dxy - 39 0.356664 1 Sb dzz 32 -0.279166 1 Sb dyz - 34 -0.254606 1 Sb dxx - - Vector 35 Occ=0.000000D+00 E= 1.833564D-01 - MO Center= -5.3D-14, -1.8D-14, -1.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.881179 1 Sb dxy 39 -0.791461 1 Sb dzz - 34 0.742599 1 Sb dxx 36 -0.337977 1 Sb dxz - 29 -0.280847 1 Sb dxy 33 0.252252 1 Sb dzz - 28 -0.236679 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 1.833564D-01 - MO Center= 1.0D-15, -3.8D-15, -3.8D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.505654 1 Sb dyz 36 -0.766792 1 Sb dxz - 35 -0.579447 1 Sb dxy 32 -0.479878 1 Sb dyz - 30 0.244390 1 Sb dxz 29 0.184680 1 Sb dxy - 26 0.160710 1 Sb dyz - - Vector 37 Occ=0.000000D+00 E= 6.944122D-01 - MO Center= 1.3D-15, 5.1D-17, -1.2D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.940582 1 Sb s 34 -2.629262 1 Sb dxx - 37 -2.629262 1 Sb dyy 39 -2.629262 1 Sb dzz - 28 -0.992206 1 Sb dxx 31 -0.992206 1 Sb dyy - 33 -0.992206 1 Sb dzz 5 0.629271 1 Sb s - 4 -0.405645 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.946585D+01 - MO Center= -5.4D-18, -4.5D-17, 5.6D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.664279 1 Sb dyz 23 0.350734 1 Sb dxy - - Vector 15 Occ=1.000000D+00 E=-5.130909D+00 - MO Center= -4.5D-16, 1.5D-16, 3.8D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.208593 1 Sb s 3 0.693919 1 Sb s - 2 -0.266030 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.721108D+00 - MO Center= -2.1D-16, 4.1D-16, -9.0D-18, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.841733 1 Sb pz 13 0.814807 1 Sb px - 12 -0.497540 1 Sb pz 10 -0.481625 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.721108D+00 - MO Center= 3.4D-16, 3.4D-16, 7.7D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.834000 1 Sb px 15 -0.818556 1 Sb pz - 10 -0.492970 1 Sb px 12 0.483841 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.721108D+00 - MO Center= -2.7D-16, -2.8D-16, 5.1D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.165741 1 Sb py 11 -0.689059 1 Sb py - 8 -0.201582 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.341550D+00 - MO Center= 6.7D-16, -1.2D-16, -1.4D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.817104 1 Sb dxz 24 -0.666935 1 Sb dxz - 32 -0.280474 1 Sb dyz 29 0.178436 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.341550D+00 - MO Center= 2.3D-16, 1.2D-16, -1.5D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.986541 1 Sb dyy 28 -0.823053 1 Sb dxx - 25 -0.362092 1 Sb dyy 22 0.302087 1 Sb dxx - 29 0.227848 1 Sb dxy 33 -0.163488 1 Sb dzz - - Vector 21 Occ=1.000000D+00 E=-1.341550D+00 - MO Center= 2.5D-16, -2.0D-16, -8.0D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.661394 1 Sb dxy 32 -0.715757 1 Sb dyz - 23 -0.609785 1 Sb dxy 30 -0.282310 1 Sb dxz - 26 0.262706 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.341550D+00 - MO Center= 1.2D-17, -1.0D-16, 5.9D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.673474 1 Sb dyz 29 0.755892 1 Sb dxy - 26 -0.614219 1 Sb dyz 23 -0.277437 1 Sb dxy - 30 0.184129 1 Sb dxz - - Vector 23 Occ=1.000000D+00 E=-1.341550D+00 - MO Center= -6.4D-18, 2.1D-17, -5.8D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.050704 1 Sb dzz 28 -0.673007 1 Sb dxx - 27 -0.385642 1 Sb dzz 31 -0.377696 1 Sb dyy - 22 0.247015 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-3.788723D-01 - MO Center= 4.1D-14, 3.0D-14, 1.1D-14, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.005000 1 Sb s 4 0.599301 1 Sb s - 5 0.465139 1 Sb s 3 0.216517 1 Sb s - 34 -0.150507 1 Sb dxx 37 -0.150507 1 Sb dyy - 39 -0.150507 1 Sb dzz - - Vector 25 Occ=0.000000D+00 E=-1.469128D-01 - MO Center= 2.2D-14, 3.4D-14, -2.6D-14, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.431263 1 Sb px 19 -0.414646 1 Sb px - 17 0.303554 1 Sb py 20 -0.291857 1 Sb py - 18 -0.248559 1 Sb pz 13 -0.245900 1 Sb px - 21 0.238982 1 Sb pz 14 -0.173082 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-1.469128D-01 - MO Center= 3.7D-14, 3.4D-14, 7.1D-14, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.517008 1 Sb pz 21 -0.497087 1 Sb pz - 15 -0.294791 1 Sb pz 17 0.234354 1 Sb py - 20 -0.225324 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-1.469128D-01 - MO Center= 4.1D-14, -1.6D-15, 5.2D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.439144 1 Sb py 20 -0.422224 1 Sb py - 16 -0.369095 1 Sb px 19 0.354874 1 Sb px - 14 -0.250394 1 Sb py 13 0.210453 1 Sb px - - Vector 28 Occ=0.000000D+00 E=-1.204002D-02 - MO Center= -3.2D-14, -2.8D-14, 1.0D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.227512 1 Sb s 5 -1.882342 1 Sb s - 34 -1.362817 1 Sb dxx 37 -1.362817 1 Sb dyy - 39 -1.362817 1 Sb dzz 28 -0.576224 1 Sb dxx - 31 -0.576224 1 Sb dyy 33 -0.576224 1 Sb dzz - 4 -0.548019 1 Sb s 3 -0.366733 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.080292D-01 - MO Center= -1.6D-14, -4.4D-15, -1.5D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.364581 1 Sb pz 21 1.243559 1 Sb pz - 15 -0.489008 1 Sb pz 12 0.212717 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.080292D-01 - MO Center= -1.1D-13, -5.3D-15, 1.2D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.363409 1 Sb px 19 1.242491 1 Sb px - 13 -0.488588 1 Sb px 10 0.212534 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.080292D-01 - MO Center= 2.4D-15, -5.0D-14, 9.6D-16, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.370498 1 Sb py 20 1.248951 1 Sb py - 14 -0.491128 1 Sb py 11 0.213639 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 2.652857D-01 - MO Center= 4.6D-14, 1.6D-14, -2.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.821364 1 Sb dxy 36 -0.809203 1 Sb dxz - 39 -0.697480 1 Sb dzz 34 0.691553 1 Sb dxx - 29 -0.252040 1 Sb dxy 30 0.248308 1 Sb dxz - 33 0.214025 1 Sb dzz 28 -0.212207 1 Sb dxx - - Vector 33 Occ=0.000000D+00 E= 2.652857D-01 - MO Center= -1.4D-14, -1.4D-14, -2.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.913784 1 Sb dyy 38 -0.849553 1 Sb dyz - 34 -0.527970 1 Sb dxx 39 -0.385814 1 Sb dzz - 31 -0.280399 1 Sb dyy 32 0.260690 1 Sb dyz - 28 0.162010 1 Sb dxx - - Vector 34 Occ=0.000000D+00 E= 2.652857D-01 - MO Center= -1.9D-14, 1.0D-14, -1.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.098795 1 Sb dxz 35 -0.763587 1 Sb dxy - 38 -0.570359 1 Sb dyz 34 0.564421 1 Sb dxx - 39 -0.501187 1 Sb dzz 30 -0.337171 1 Sb dxz - 29 0.234311 1 Sb dxy 32 0.175017 1 Sb dyz - 28 -0.173196 1 Sb dxx 33 0.153792 1 Sb dzz - - Vector 35 Occ=0.000000D+00 E= 2.652857D-01 - MO Center= 1.4D-17, -1.2D-14, 6.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.319753 1 Sb dyz 35 -0.855472 1 Sb dxy - 37 0.429512 1 Sb dyy 39 -0.425123 1 Sb dzz - 32 -0.404973 1 Sb dyz 29 0.262506 1 Sb dxy - 36 -0.243314 1 Sb dxz - - Vector 36 Occ=0.000000D+00 E= 2.652857D-01 - MO Center= -2.4D-14, -2.2D-14, -1.5D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.151762 1 Sb dxz 35 1.128158 1 Sb dxy - 38 0.685688 1 Sb dyz 30 -0.353424 1 Sb dxz - 29 -0.346181 1 Sb dxy 37 0.253439 1 Sb dyy - 32 -0.210407 1 Sb dyz - - Vector 37 Occ=0.000000D+00 E= 7.337645D-01 - MO Center= 2.6D-14, 9.2D-15, 1.3D-14, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.499300 1 Sb s 34 -2.523648 1 Sb dxx - 37 -2.523648 1 Sb dyy 39 -2.523648 1 Sb dzz - 28 -0.951937 1 Sb dxx 31 -0.951937 1 Sb dyy - 33 -0.951937 1 Sb dzz 5 0.769929 1 Sb s - 4 -0.390979 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 7 8 9 12 - overlap 1.000 1.000 0.786 0.846 0.632 1.000 0.946 0.740 0.702 0.845 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 13 11 10 14 15 17 16 18 19 20 - overlap 0.760 0.803 0.697 0.988 1.000 0.962 0.985 0.957 0.980 0.967 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 21 23 24 25 26 27 28 29 30 - overlap 0.965 0.987 0.993 0.994 0.860 0.846 0.894 0.991 0.815 0.901 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 33 34 36 32 35 37 38 39 - overlap 0.867 0.777 0.780 0.793 0.961 0.856 0.996 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7625 (Exact = 3.7500) - - - Task times cpu: 24.7s wall: 24.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 HCTHP14 (G Menconi, PJ Wilson, DJ Tozer, J.Chem.Phys. 114, 3958 (2001) doi:10.1063/1.1342776) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 2105.5 - Time prior to 1st pass: 2105.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.6501511428 -6.32D+03 2.36D-02 2.10D+00 2108.8 - 1.21D-02 2.09D+00 - d= 0,ls=0.0,diis 2 -6315.6747992655 -2.46D-02 1.02D-02 7.61D-03 2112.1 - 6.84D-03 5.19D-03 - d= 0,ls=0.0,diis 3 -6315.6782108094 -3.41D-03 3.53D-03 2.90D-03 2115.3 - 2.34D-03 2.27D-03 - d= 0,ls=0.0,diis 4 -6315.6797901631 -1.58D-03 1.47D-04 2.01D-06 2118.5 - 5.55D-05 1.01D-06 - d= 0,ls=0.0,diis 5 -6315.6797917744 -1.61D-06 7.39D-06 1.07D-08 2121.8 - 1.49D-05 1.25D-08 - d= 0,ls=0.0,diis 6 -6315.6797917864 -1.20D-08 8.74D-07 5.98D-11 2125.0 - 3.83D-07 1.44D-11 - - - Total DFT energy = -6315.679791786445 - One electron energy = -8693.803444489697 - Coulomb energy = 2544.735895602264 - Exchange-Corr. energy = -166.612242899012 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000056233 - - Total iterative time = 19.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.937961D+01 - MO Center= -1.1D-17, 1.5D-16, -7.1D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.920002 1 Sb dzz 25 -0.764951 1 Sb dyy - 26 -0.188801 1 Sb dyz 22 -0.155051 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.122566D+00 - MO Center= -2.0D-17, 5.9D-16, -2.1D-15, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.204872 1 Sb s 3 0.698962 1 Sb s - 2 -0.265565 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.715013D+00 - MO Center= 4.7D-16, 6.1D-16, 5.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.105053 1 Sb pz 12 -0.655088 1 Sb pz - 13 0.294930 1 Sb px 14 0.253198 1 Sb py - 9 -0.192007 1 Sb pz 10 -0.174838 1 Sb px - 11 -0.150099 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.715013D+00 - MO Center= 1.8D-16, -8.7D-16, -9.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.138149 1 Sb py 11 -0.674708 1 Sb py - 15 -0.273254 1 Sb pz 8 -0.197758 1 Sb py - 12 0.161988 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.715013D+00 - MO Center= 2.0D-17, 3.8D-16, -6.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.132725 1 Sb px 10 -0.671493 1 Sb px - 15 -0.276451 1 Sb pz 7 -0.196815 1 Sb px - 12 0.163883 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.351228D+00 - MO Center= 1.5D-15, -1.5D-16, 7.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.804152 1 Sb dxz 24 -0.665012 1 Sb dxz - 32 -0.247492 1 Sb dyz 29 0.238031 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.351228D+00 - MO Center= 2.0D-16, -5.8D-17, -6.4D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.812749 1 Sb dxy 23 -0.668181 1 Sb dxy - 30 -0.260195 1 Sb dxz 32 -0.162698 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.351228D+00 - MO Center= 5.9D-17, -6.3D-17, 6.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.814571 1 Sb dyz 26 -0.668852 1 Sb dyz - 30 0.222173 1 Sb dxz 29 0.195122 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.351228D+00 - MO Center= 8.7D-17, -2.4D-16, 6.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.031963 1 Sb dyy 33 -0.726996 1 Sb dzz - 25 -0.380383 1 Sb dyy 28 -0.304967 1 Sb dxx - 27 0.267971 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.351228D+00 - MO Center= -3.2D-16, -1.4D-16, 4.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.016762 1 Sb dxx 33 -0.771955 1 Sb dzz - 22 -0.374780 1 Sb dxx 27 0.284543 1 Sb dzz - 31 -0.244808 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-4.975040D-01 - MO Center= 3.8D-15, 5.2D-15, -3.7D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.692922 1 Sb s 4 0.524277 1 Sb s - 6 0.352907 1 Sb s 3 0.243382 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.375395D-01 - MO Center= 3.6D-17, -2.3D-15, -1.4D-14, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.862498 1 Sb py 14 -0.425977 1 Sb py - 16 0.307595 1 Sb px 20 -0.207804 1 Sb py - 11 0.192290 1 Sb py 13 -0.151917 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-2.375395D-01 - MO Center= 4.2D-14, -2.6D-14, -5.5D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.697728 1 Sb px 18 0.533769 1 Sb pz - 13 -0.344599 1 Sb px 15 -0.263622 1 Sb pz - 17 -0.258942 1 Sb py 19 -0.168106 1 Sb px - 10 0.155555 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-2.375395D-01 - MO Center= -3.2D-14, 3.3D-14, -4.1D-17, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.744048 1 Sb pz 16 -0.507292 1 Sb px - 15 -0.367477 1 Sb pz 13 0.250546 1 Sb px - 21 -0.179266 1 Sb pz 17 0.166824 1 Sb py - 12 0.165882 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 5.024306D-02 - MO Center= -3.5D-14, 3.7D-14, -3.1D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.844312 1 Sb s 5 -1.908107 1 Sb s - 34 -1.162074 1 Sb dxx 37 -1.162074 1 Sb dyy - 39 -1.162074 1 Sb dzz 28 -0.467571 1 Sb dxx - 31 -0.467571 1 Sb dyy 33 -0.467571 1 Sb dzz - 4 -0.402440 1 Sb s 3 -0.343012 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 8.530753D-02 - MO Center= 6.2D-15, 1.1D-13, 2.4D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.198329 1 Sb pz 18 1.042445 1 Sb pz - 20 0.618465 1 Sb py 17 0.538012 1 Sb py - 15 -0.348165 1 Sb pz 14 -0.179690 1 Sb py - 12 0.150661 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 8.530753D-02 - MO Center= 1.9D-13, -8.4D-14, 6.3D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.200160 1 Sb py 17 1.044038 1 Sb py - 21 -0.622786 1 Sb pz 18 -0.541771 1 Sb pz - 14 -0.348697 1 Sb py 15 0.180945 1 Sb pz - 11 0.150891 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 8.530753D-02 - MO Center= 5.3D-14, 7.3D-14, -1.9D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.347973 1 Sb px 16 1.172623 1 Sb px - 13 -0.391642 1 Sb px 10 0.169475 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 1.533110D-01 - MO Center= -2.9D-15, 1.1D-14, 7.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.763547 1 Sb dyz 32 -0.571507 1 Sb dyz - 36 -0.344581 1 Sb dxz 26 0.192331 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 1.533110D-01 - MO Center= 1.8D-15, 7.7D-15, 2.8D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.669657 1 Sb dxz 30 -0.541080 1 Sb dxz - 35 0.329489 1 Sb dxy 38 0.302453 1 Sb dyz - 39 0.299685 1 Sb dzz 34 -0.184133 1 Sb dxx - 24 0.182091 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 1.533110D-01 - MO Center= -4.7D-14, -1.7D-14, -8.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.948250 1 Sb dxy 34 0.819264 1 Sb dxx - 39 -0.672998 1 Sb dzz 29 -0.307296 1 Sb dxy - 28 -0.265496 1 Sb dxx 33 0.218096 1 Sb dzz - 38 0.199394 1 Sb dyz 36 0.178799 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 1.533110D-01 - MO Center= -3.8D-14, 5.4D-14, 2.8D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 -0.822424 1 Sb dyy 35 0.748886 1 Sb dxy - 39 0.736201 1 Sb dzz 36 -0.495555 1 Sb dxz - 31 0.266520 1 Sb dyy 29 -0.242689 1 Sb dxy - 33 -0.238578 1 Sb dzz 30 0.160593 1 Sb dxz - - Vector 36 Occ=0.000000D+00 E= 1.533110D-01 - MO Center= -1.5D-13, -2.0D-13, 2.4D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.300617 1 Sb dxy 37 0.611132 1 Sb dyy - 34 -0.603599 1 Sb dxx 29 -0.421486 1 Sb dxy - 36 -0.279100 1 Sb dxz 31 -0.198048 1 Sb dyy - 28 0.195606 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 6.640439D-01 - MO Center= -8.6D-17, 6.1D-16, 1.6D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.907059 1 Sb s 34 -2.623475 1 Sb dxx - 37 -2.623475 1 Sb dyy 39 -2.623475 1 Sb dzz - 28 -0.998873 1 Sb dxx 31 -0.998873 1 Sb dyy - 33 -0.998873 1 Sb dzz 5 0.654705 1 Sb s - 4 -0.418686 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.937718D+01 - MO Center= 1.3D-17, 3.1D-16, 8.1D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.860952 1 Sb dyy 27 -0.857472 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.117740D+00 - MO Center= -1.1D-16, 3.7D-16, -2.3D-15, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.195577 1 Sb s 3 0.698232 1 Sb s - 2 -0.265519 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.709838D+00 - MO Center= 3.2D-17, 6.9D-17, -1.1D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.155198 1 Sb py 11 -0.684563 1 Sb py - 8 -0.200628 1 Sb py 13 0.199209 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.709838D+00 - MO Center= 1.1D-15, 3.1D-17, 1.0D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.114167 1 Sb pz 12 -0.660248 1 Sb pz - 13 0.353455 1 Sb px 10 -0.209455 1 Sb px - 9 -0.193502 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.709838D+00 - MO Center= -1.5D-16, -1.7D-17, -8.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.100389 1 Sb px 10 -0.652083 1 Sb px - 15 -0.364416 1 Sb pz 12 0.215950 1 Sb pz - 7 -0.191109 1 Sb px 14 -0.178371 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.339334D+00 - MO Center= 8.1D-18, 1.4D-17, 5.0D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.843792 1 Sb dxz 24 -0.679307 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.339334D+00 - MO Center= 3.0D-16, 1.9D-16, 2.1D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.838914 1 Sb dxy 23 -0.677510 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.339334D+00 - MO Center= -6.6D-17, -6.5D-18, 8.1D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.838250 1 Sb dyz 26 -0.677266 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.339334D+00 - MO Center= 1.9D-16, -4.2D-16, -3.0D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.059984 1 Sb dyy 33 -0.621592 1 Sb dzz - 28 -0.438392 1 Sb dxx 25 -0.390529 1 Sb dyy - 27 0.229013 1 Sb dzz 22 0.161517 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.339334D+00 - MO Center= 7.0D-17, -2.0D-17, 5.4D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.970987 1 Sb dxx 33 -0.865341 1 Sb dzz - 22 -0.357740 1 Sb dxx 27 0.318817 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-4.012308D-01 - MO Center= 8.3D-15, 2.8D-15, -3.5D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.634228 1 Sb s 4 0.616053 1 Sb s - 6 0.474322 1 Sb s 3 0.247602 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.422441D-01 - MO Center= 4.7D-15, 1.1D-15, -1.2D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.791606 1 Sb py 14 -0.401134 1 Sb py - 20 -0.298261 1 Sb py 18 0.237525 1 Sb pz - 11 0.181227 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-1.422441D-01 - MO Center= 9.0D-15, -9.3D-15, 6.2D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.766753 1 Sb pz 15 -0.388540 1 Sb pz - 21 -0.288897 1 Sb pz 17 -0.254950 1 Sb py - 16 0.199695 1 Sb px 12 0.175537 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-1.422441D-01 - MO Center= -3.9D-15, -5.9D-15, -1.0D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.801985 1 Sb px 13 -0.406393 1 Sb px - 19 -0.302172 1 Sb px 18 -0.220135 1 Sb pz - 10 0.183603 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.033389D-01 - MO Center= 4.7D-13, 1.1D-13, -3.1D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.913369 1 Sb s 5 -1.880605 1 Sb s - 34 -1.198293 1 Sb dxx 37 -1.198293 1 Sb dyy - 39 -1.198293 1 Sb dzz 28 -0.511128 1 Sb dxx - 31 -0.511128 1 Sb dyy 33 -0.511128 1 Sb dzz - 4 -0.472017 1 Sb s 3 -0.350043 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.359054D-01 - MO Center= -3.2D-13, 2.3D-13, 8.6D-14, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.035813 1 Sb px 16 0.960498 1 Sb px - 20 -0.775311 1 Sb py 17 -0.718937 1 Sb py - 13 -0.327486 1 Sb px 21 -0.325612 1 Sb pz - 18 -0.301937 1 Sb pz 14 0.245124 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.359054D-01 - MO Center= 2.9D-14, -6.7D-14, 2.5D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.281861 1 Sb pz 18 1.188656 1 Sb pz - 15 -0.405277 1 Sb pz 20 -0.338308 1 Sb py - 17 -0.313709 1 Sb py 12 0.175690 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.359054D-01 - MO Center= -2.2D-13, -2.9D-13, -4.6D-14, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.031736 1 Sb py 17 0.956718 1 Sb py - 19 0.827472 1 Sb px 16 0.767306 1 Sb px - 14 -0.326197 1 Sb py 13 -0.261616 1 Sb px - 21 0.175638 1 Sb pz 18 0.162867 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.500703D-01 - MO Center= -8.9D-15, 1.4D-14, 1.7D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.613599 1 Sb dyz 36 -0.519662 1 Sb dxz - 32 -0.503467 1 Sb dyz 35 -0.396666 1 Sb dxy - 39 -0.267289 1 Sb dzz 37 0.200002 1 Sb dyy - 26 0.168795 1 Sb dyz 30 0.162142 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 2.500703D-01 - MO Center= -6.2D-15, -4.5D-15, 1.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.684217 1 Sb dxz 30 -0.525501 1 Sb dxz - 35 -0.503262 1 Sb dxy 38 0.407401 1 Sb dyz - 24 0.176182 1 Sb dxz 29 0.157025 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.500703D-01 - MO Center= 9.9D-15, 2.0D-14, 4.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.629399 1 Sb dxy 29 -0.508397 1 Sb dxy - 36 0.377492 1 Sb dxz 38 0.362052 1 Sb dyz - 39 -0.332099 1 Sb dzz 34 0.196235 1 Sb dxx - 23 0.170448 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.500703D-01 - MO Center= 2.4D-14, -1.5D-14, -1.5D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.951198 1 Sb dzz 38 0.594830 1 Sb dyz - 34 -0.474493 1 Sb dxx 37 -0.476705 1 Sb dyy - 35 0.439314 1 Sb dxy 33 -0.296788 1 Sb dzz - 32 -0.185596 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 2.500703D-01 - MO Center= 4.7D-15, 7.9D-15, -7.2D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.903997 1 Sb dxx 37 -0.895407 1 Sb dyy - 28 -0.282061 1 Sb dxx 31 0.279380 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.239944D-01 - MO Center= -6.4D-15, -4.6D-16, 3.1D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.847549 1 Sb s 34 -2.608159 1 Sb dxx - 37 -2.608159 1 Sb dyy 39 -2.608159 1 Sb dzz - 28 -0.981081 1 Sb dxx 31 -0.981081 1 Sb dyy - 33 -0.981081 1 Sb dzz 5 0.648133 1 Sb s - 4 -0.401001 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 5 6 7 9 8 10 - overlap 1.000 1.000 0.760 0.763 0.649 1.000 0.878 0.897 0.954 0.800 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 15 17 16 18 19 20 - overlap 0.743 0.930 0.955 0.978 1.000 0.954 0.957 0.995 0.977 0.978 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 30 30 - overlap 0.970 0.989 0.991 1.000 0.938 0.804 0.754 1.000 0.725 0.669 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 29 32 33 34 35 36 37 38 39 - overlap 0.723 0.926 0.838 0.740 0.727 0.691 1.000 1.000 1.000 + beta 31 33 32 34 36 35 37 38 39 + overlap 0.774 0.988 0.979 0.879 0.861 0.800 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7512 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.04E-4 3.07E-4 3.09E-4 5.15E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:xcrho 48 63 84 0.18 0.18 0.19 0.18 0.18 0.19 2.25E-3 0.0 0.0 0.0 +dft:tabcd 47 62 84 0.24 0.25 0.25 0.25 0.25 0.25 3.02E-3 0.0 0.0 0.0 +dft:ebf 48 63 84 6.20E-2 6.37E-2 6.60E-2 6.21E-2 6.43E-2 6.75E-2 8.04E-4 0.0 0.0 0.0 +dft:excf 47 62 84 1.10E-2 1.27E-2 1.40E-2 1.00E-2 1.06E-2 1.12E-2 1.33E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 2.25E-3 3.00E-3 3.32E-3 3.32E-3 3.33E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.72E-5 5.04E-5 5.41E-5 9.02E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.50E-3 2.00E-3 1.93E-3 1.93E-3 1.94E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.50E-3 6.00E-3 6.14E-3 6.14E-3 6.15E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.50E-3 5.00E-3 5.68E-3 5.79E-3 5.83E-3 6.40E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.00E-3 1.10E-2 1.30E-2 1.30E-2 1.30E-2 1.30E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.3 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 8.00D-05s - Task times cpu: 21.4s wall: 21.4s - - + Task times cpu: 1.3s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F T T F 0.000000 1.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -59293,12 +13040,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + SOGGA11 gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -59310,7 +13056,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -59325,7 +13071,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -59334,17 +13080,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 PKZB (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -6312.62469178 - + Non-variational initial energy ------------------------------ @@ -59353,6020 +13094,606 @@ set dft:direct F 2-e energy = 2378.755459 HOMO = -0.153665 LUMO = -0.153665 + + Time after variat. SCF: 23.5 + Time prior to 1st pass: 23.5 - Time after variat. SCF: 2126.9 - Time prior to 1st pass: 2126.9 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 + Heap Space remaining (MW): 13.01 13008244 Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6312.8311380093 -6.31D+03 1.93D-02 8.18D-01 2130.2 - 8.11D-03 8.16D-01 - d= 0,ls=0.0,diis 2 -6312.8495135607 -1.84D-02 7.15D-03 3.80D-03 2133.4 - 5.11D-03 2.13D-03 - d= 0,ls=0.0,diis 3 -6312.8512336912 -1.72D-03 2.43D-03 1.44D-03 2136.7 - 1.68D-03 1.08D-03 - d= 0,ls=0.0,diis 4 -6312.8520132280 -7.80D-04 1.30D-04 1.67D-06 2139.9 - 5.78D-05 7.80D-07 - d= 0,ls=0.0,diis 5 -6312.8520146360 -1.41D-06 5.58D-06 5.65D-09 2143.2 - 7.64D-06 2.91D-09 - d= 0,ls=0.0,diis 6 -6312.8520146404 -4.37D-09 1.31D-07 1.42D-12 2146.6 - 1.44D-07 4.71D-13 - - - Total DFT energy = -6312.852014640397 - One electron energy = -8692.224588192659 - Coulomb energy = 2543.114190829497 - Exchange-Corr. energy = -163.741617277234 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000066860 - - Total iterative time = 19.7s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.925245D+01 - MO Center= 2.0D-16, -7.5D-17, -8.6D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.937436 1 Sb dxx 27 -0.676595 1 Sb dzz - 23 -0.307945 1 Sb dxy 25 -0.260842 1 Sb dyy - 24 -0.222867 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-5.086427D+00 - MO Center= -9.0D-16, -5.7D-16, 3.7D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.185496 1 Sb s 3 0.697494 1 Sb s - 2 -0.264372 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.670398D+00 - MO Center= -3.5D-16, -2.2D-20, 8.1D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.162573 1 Sb pz 12 -0.689332 1 Sb pz - 9 -0.202064 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.670398D+00 - MO Center= 8.0D-16, -1.2D-16, 3.2D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.170314 1 Sb px 10 -0.693921 1 Sb px - 7 -0.203409 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.670398D+00 - MO Center= -2.0D-16, 1.9D-16, 1.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.162264 1 Sb py 11 -0.689148 1 Sb py - 8 -0.202010 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.300374D+00 - MO Center= 1.3D-16, 1.8D-16, 5.7D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.217327 1 Sb dxz 32 1.118827 1 Sb dyz - 29 0.800999 1 Sb dxy 24 -0.449573 1 Sb dxz - 26 -0.413196 1 Sb dyz 23 -0.295818 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.300374D+00 - MO Center= 1.3D-16, 2.6D-16, -4.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.640293 1 Sb dxy 32 -0.707943 1 Sb dyz - 23 -0.605779 1 Sb dxy 30 -0.428650 1 Sb dxz - 26 0.261451 1 Sb dyz 24 0.158306 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.300374D+00 - MO Center= 5.6D-17, -6.5D-17, 1.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.307602 1 Sb dxz 32 -1.273676 1 Sb dyz - 24 -0.482913 1 Sb dxz 26 0.470383 1 Sb dyz - 29 -0.208011 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.300374D+00 - MO Center= 3.1D-17, 2.0D-16, 5.7D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.019252 1 Sb dyy 28 -0.763993 1 Sb dxx - 25 -0.376422 1 Sb dyy 22 0.282151 1 Sb dxx - 33 -0.255259 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.300374D+00 - MO Center= -1.3D-16, 1.6D-16, -7.1D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.029519 1 Sb dzz 28 -0.735799 1 Sb dxx - 27 -0.380213 1 Sb dzz 31 -0.293720 1 Sb dyy - 22 0.271739 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.586140D-01 - MO Center= -1.1D-14, -3.2D-15, 1.9D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.674907 1 Sb s 4 0.503141 1 Sb s - 6 0.376782 1 Sb s 3 0.238183 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.011787D-01 - MO Center= -9.8D-15, 1.4D-15, 8.2D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.882626 1 Sb pz 15 -0.439827 1 Sb pz - 21 -0.236461 1 Sb pz 12 0.198793 1 Sb pz - 16 0.161785 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-2.011787D-01 - MO Center= 6.8D-15, -6.6D-15, 4.4D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.673995 1 Sb px 17 -0.586180 1 Sb py - 13 -0.335863 1 Sb px 14 0.292103 1 Sb py - 19 -0.180568 1 Sb px 20 0.157041 1 Sb py - 10 0.151803 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-2.011787D-01 - MO Center= -1.2D-15, 4.1D-15, -1.4D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.679408 1 Sb py 16 0.571442 1 Sb px - 14 -0.338560 1 Sb py 13 -0.284759 1 Sb px - 20 -0.182018 1 Sb py 11 0.153022 1 Sb py - 19 -0.153093 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 9.381102D-02 - MO Center= 2.1D-13, 4.0D-14, 3.3D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.827472 1 Sb s 5 -1.919376 1 Sb s - 34 -1.156780 1 Sb dxx 37 -1.156780 1 Sb dyy - 39 -1.156780 1 Sb dzz 28 -0.463531 1 Sb dxx - 31 -0.463531 1 Sb dyy 33 -0.463531 1 Sb dzz - 4 -0.404462 1 Sb s 3 -0.345888 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.233166D-01 - MO Center= 4.4D-14, 2.5D-14, -2.8D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.324519 1 Sb pz 18 1.168329 1 Sb pz - 15 -0.393201 1 Sb pz 19 -0.231613 1 Sb px - 16 -0.204301 1 Sb px 12 0.170389 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.233166D-01 - MO Center= -5.2D-14, 8.0D-14, -6.8D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.135044 1 Sb py 17 1.001198 1 Sb py - 19 -0.728799 1 Sb px 16 -0.642857 1 Sb px - 14 -0.336953 1 Sb py 13 0.216354 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.233166D-01 - MO Center= -1.9D-13, -1.2D-13, -5.1D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.111614 1 Sb px 16 0.980530 1 Sb px - 20 0.720881 1 Sb py 17 0.635873 1 Sb py - 13 -0.329998 1 Sb px 21 0.255192 1 Sb pz - 18 0.225099 1 Sb pz 14 -0.214003 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 1.924749D-01 - MO Center= 4.9D-15, -1.2D-14, 8.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.797537 1 Sb dxy 29 -0.587096 1 Sb dxy - 23 0.198029 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 1.924749D-01 - MO Center= 5.4D-15, 4.9D-15, 5.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.393377 1 Sb dxz 38 1.144618 1 Sb dyz - 30 -0.455093 1 Sb dxz 32 -0.373845 1 Sb dyz - 24 0.153504 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 1.924749D-01 - MO Center= 9.5D-15, -1.4D-14, 1.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.382489 1 Sb dyz 36 -1.136765 1 Sb dxz - 32 -0.451537 1 Sb dyz 30 0.371280 1 Sb dxz - 26 0.152305 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 1.924749D-01 - MO Center= -4.6D-16, 2.3D-15, 2.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.929515 1 Sb dzz 37 0.862181 1 Sb dyy - 33 0.303590 1 Sb dzz 31 -0.281598 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 1.924749D-01 - MO Center= -2.2D-14, 2.9D-15, 1.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.033579 1 Sb dxx 37 -0.584540 1 Sb dyy - 39 -0.449039 1 Sb dzz 28 -0.337579 1 Sb dxx - 31 0.190918 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.173563D-01 - MO Center= -1.6D-15, -6.5D-16, -2.6D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.924018 1 Sb s 34 -2.628608 1 Sb dxx - 37 -2.628608 1 Sb dyy 39 -2.628608 1 Sb dzz - 28 -1.008494 1 Sb dxx 31 -1.008494 1 Sb dyy - 33 -1.008494 1 Sb dzz 5 0.663168 1 Sb s - 4 -0.430511 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.925024D+01 - MO Center= -2.1D-16, 6.8D-17, 8.0D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.946771 1 Sb dzz 22 -0.706031 1 Sb dxx - 25 -0.240740 1 Sb dyy 23 0.159037 1 Sb dxy - - Vector 15 Occ=1.000000D+00 E=-5.082811D+00 - MO Center= -2.3D-16, -2.5D-16, 7.2D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.177024 1 Sb s 3 0.696523 1 Sb s - 2 -0.264217 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.666913D+00 - MO Center= -4.0D-17, 1.8D-16, -9.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.170679 1 Sb pz 12 -0.694011 1 Sb pz - 9 -0.203425 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.666913D+00 - MO Center= -4.5D-16, -3.2D-16, 1.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.164630 1 Sb px 10 -0.690424 1 Sb px - 7 -0.202374 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.666913D+00 - MO Center= -4.2D-16, -8.4D-17, 3.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.165082 1 Sb py 11 -0.690692 1 Sb py - 8 -0.202452 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.292008D+00 - MO Center= -8.1D-16, 8.7D-16, -1.5D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.701328 1 Sb dyz 26 -0.628092 1 Sb dyz - 30 -0.557356 1 Sb dxz 29 0.434552 1 Sb dxy - 24 0.205763 1 Sb dxz 23 -0.160427 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.292008D+00 - MO Center= -3.4D-15, -9.8D-16, 2.4D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.598066 1 Sb dxz 32 0.678269 1 Sb dyz - 29 -0.604986 1 Sb dxy 24 -0.589970 1 Sb dxz - 26 -0.250402 1 Sb dyz 23 0.223347 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.292008D+00 - MO Center= 8.2D-16, 1.2D-17, -1.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.684654 1 Sb dxy 30 0.719672 1 Sb dxz - 23 -0.621936 1 Sb dxy 24 -0.265687 1 Sb dxz - 32 -0.194511 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.292008D+00 - MO Center= 5.9D-17, 1.3D-15, 6.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.976429 1 Sb dyy 33 -0.849318 1 Sb dzz - 25 -0.360476 1 Sb dyy 27 0.313549 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.292008D+00 - MO Center= 6.3D-16, -1.0D-15, 9.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.055471 1 Sb dxx 33 -0.639319 1 Sb dzz - 31 -0.416152 1 Sb dyy 22 -0.389656 1 Sb dxx - 27 0.236022 1 Sb dzz 25 0.153634 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-3.817563D-01 - MO Center= -1.1D-14, -6.0D-15, 1.9D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.638102 1 Sb s 4 0.580459 1 Sb s - 6 0.521552 1 Sb s 3 0.243867 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.192512D-01 - MO Center= 5.6D-15, -1.2D-14, 3.4D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.789872 1 Sb py 14 -0.404695 1 Sb py - 20 -0.315292 1 Sb py 18 -0.218352 1 Sb pz - 11 0.183233 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-1.192512D-01 - MO Center= -3.4D-15, -5.0D-15, -1.2D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.770220 1 Sb pz 15 -0.394626 1 Sb pz - 21 -0.307448 1 Sb pz 17 0.216909 1 Sb py - 12 0.178674 1 Sb pz 16 0.177769 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-1.192512D-01 - MO Center= -2.0D-15, 1.1D-15, 2.7D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.799984 1 Sb px 13 -0.409876 1 Sb px - 19 -0.319329 1 Sb px 10 0.185578 1 Sb px - 18 -0.175993 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.206605D-01 - MO Center= -4.6D-14, 6.2D-15, 6.8D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.037387 1 Sb s 5 -1.871932 1 Sb s - 34 -1.255083 1 Sb dxx 37 -1.255083 1 Sb dyy - 39 -1.255083 1 Sb dzz 28 -0.530772 1 Sb dxx - 31 -0.530772 1 Sb dyy 33 -0.530772 1 Sb dzz - 4 -0.481780 1 Sb s 3 -0.351444 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.589991D-01 - MO Center= 6.5D-14, -4.0D-15, -1.1D-14, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.312181 1 Sb px 16 1.228071 1 Sb px - 13 -0.421965 1 Sb px 10 0.183276 1 Sb px - 21 -0.169280 1 Sb pz 18 -0.158429 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.589991D-01 - MO Center= -6.0D-15, 1.0D-14, -5.9D-14, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.307978 1 Sb pz 18 1.224138 1 Sb pz - 15 -0.420613 1 Sb pz 20 -0.197280 1 Sb py - 17 -0.184635 1 Sb py 12 0.182689 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.589991D-01 - MO Center= 1.9D-15, -1.3D-14, 1.7D-15, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.308264 1 Sb py 17 1.224405 1 Sb py - 14 -0.420705 1 Sb py 11 0.182729 1 Sb py - 21 0.178546 1 Sb pz 18 0.167102 1 Sb pz - 19 0.167055 1 Sb px 16 0.156347 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.910899D-01 - MO Center= -1.4D-15, -1.5D-14, 6.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.974757 1 Sb dzz 34 -0.696262 1 Sb dxx - 36 0.479759 1 Sb dxz 33 -0.309731 1 Sb dzz - 37 -0.278495 1 Sb dyy 28 0.221239 1 Sb dxx - 30 -0.152445 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 2.910899D-01 - MO Center= -1.1D-15, -3.6D-15, 6.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.786371 1 Sb dxy 29 -0.567623 1 Sb dxy - 36 -0.222680 1 Sb dxz 23 0.190929 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.910899D-01 - MO Center= 2.7D-16, 1.7D-15, -6.8D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.801503 1 Sb dyz 32 -0.572431 1 Sb dyz - 26 0.192547 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.910899D-01 - MO Center= 7.8D-15, 7.2D-15, -5.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.624081 1 Sb dxz 30 -0.516055 1 Sb dxz - 37 0.401260 1 Sb dyy 39 -0.329040 1 Sb dzz - 35 0.250625 1 Sb dxy 24 0.173584 1 Sb dxz - - Vector 36 Occ=0.000000D+00 E= 2.910899D-01 - MO Center= -2.6D-15, 3.4D-14, -1.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.919520 1 Sb dyy 34 -0.770994 1 Sb dxx - 36 -0.578239 1 Sb dxz 31 -0.292179 1 Sb dyy - 28 0.244985 1 Sb dxx 30 0.183737 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 7.853316D-01 - MO Center= -1.3D-15, -2.5D-15, -9.5D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.735972 1 Sb s 34 -2.580380 1 Sb dxx - 37 -2.580380 1 Sb dyy 39 -2.580380 1 Sb dzz - 28 -0.968126 1 Sb dxx 31 -0.968126 1 Sb dyy - 33 -0.968126 1 Sb dzz 5 0.688512 1 Sb s - 4 -0.387112 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 8 9 7 10 - overlap 1.000 1.000 0.721 0.640 0.775 1.000 0.851 0.850 0.986 0.979 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 13 11 12 14 15 16 17 18 20 21 - overlap 0.771 0.984 0.629 0.844 1.000 0.992 0.992 0.984 0.656 0.766 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 22 23 24 26 27 25 28 30 31 - overlap 0.882 0.773 0.776 1.000 0.973 0.778 0.754 0.999 0.956 0.754 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 29 33 34 34 32 36 37 38 39 - overlap 0.729 0.996 0.677 0.728 0.753 0.772 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7511 (Exact = 3.7500) - - - Task times cpu: 21.5s wall: 21.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 TPSS (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 2148.5 - Time prior to 1st pass: 2148.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6314.8749972032 -6.31D+03 1.92D-02 2.69D-01 2152.1 - 7.06D-03 2.66D-01 - d= 0,ls=0.0,diis 2 -6314.8918120687 -1.68D-02 6.97D-03 3.58D-03 2155.6 - 4.42D-03 2.21D-03 - d= 0,ls=0.0,diis 3 -6314.8935944124 -1.78D-03 2.33D-03 1.35D-03 2159.2 - 1.59D-03 1.08D-03 - d= 0,ls=0.0,diis 4 -6314.8943524072 -7.58D-04 1.19D-04 1.50D-06 2162.7 - 7.12D-05 9.68D-07 - d= 0,ls=0.0,diis 5 -6314.8943537901 -1.38D-06 4.33D-06 3.05D-09 2166.2 - 3.43D-06 1.31D-09 - d= 0,ls=0.0,diis 6 -6314.8943537924 -2.27D-09 8.90D-08 7.74D-13 2169.8 - 9.70D-08 5.45D-13 - - - Total DFT energy = -6314.894353792399 - One electron energy = -8692.166032394642 - Coulomb energy = 2543.064642018679 - Exchange-Corr. energy = -165.792963416436 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000066788 - - Total iterative time = 21.2s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.926413D+01 - MO Center= 1.1D-16, -4.4D-17, -9.2D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.987129 1 Sb dzz 25 -0.568326 1 Sb dyy - 22 -0.418803 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.117027D+00 - MO Center= 6.7D-16, 9.1D-16, -8.8D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.189700 1 Sb s 3 0.695595 1 Sb s - 2 -0.264340 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.691635D+00 - MO Center= 5.0D-17, 3.1D-16, 5.7D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.164916 1 Sb pz 12 -0.690650 1 Sb pz - 9 -0.202360 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.691635D+00 - MO Center= -1.5D-16, 7.0D-16, -5.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.101902 1 Sb px 10 -0.653291 1 Sb px - 14 -0.394273 1 Sb py 11 0.233755 1 Sb py - 7 -0.191413 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.691635D+00 - MO Center= -9.7D-17, -2.9D-16, -3.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.096466 1 Sb py 11 -0.650068 1 Sb py - 13 0.393647 1 Sb px 10 -0.233384 1 Sb px - 8 -0.190469 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.307630D+00 - MO Center= 1.4D-16, 5.1D-17, 7.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.803966 1 Sb dxz 24 -0.666987 1 Sb dxz - 32 0.338495 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.307630D+00 - MO Center= 3.2D-16, -1.4D-15, 1.7D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.801316 1 Sb dyz 26 -0.666007 1 Sb dyz - 30 -0.341389 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.307630D+00 - MO Center= -1.6D-16, -3.3D-16, 1.7D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.832527 1 Sb dxy 23 -0.677547 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.307630D+00 - MO Center= -6.4D-17, -6.3D-16, 1.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.043500 1 Sb dyy 28 -0.683871 1 Sb dxx - 25 -0.385817 1 Sb dyy 33 -0.359629 1 Sb dzz - 22 0.252850 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.307630D+00 - MO Center= -1.7D-16, -7.6D-17, 6.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.997405 1 Sb dzz 28 -0.810128 1 Sb dxx - 27 -0.368774 1 Sb dzz 22 0.299532 1 Sb dxx - 31 -0.187276 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-4.681092D-01 - MO Center= 4.6D-15, 1.5D-14, -8.9D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.676160 1 Sb s 4 0.508053 1 Sb s - 6 0.374212 1 Sb s 3 0.238081 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.068058D-01 - MO Center= 9.6D-15, 2.2D-14, 1.9D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.891442 1 Sb pz 15 -0.444708 1 Sb pz - 21 -0.238665 1 Sb pz 12 0.201021 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-2.068058D-01 - MO Center= 2.2D-15, 6.9D-15, -3.4D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.898354 1 Sb px 13 -0.448156 1 Sb px - 19 -0.240515 1 Sb px 10 0.202579 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-2.068058D-01 - MO Center= -1.8D-15, -1.6D-14, -1.5D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.891423 1 Sb py 14 -0.444698 1 Sb py - 20 -0.238660 1 Sb py 11 0.201017 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 8.542398D-02 - MO Center= -8.3D-14, 8.1D-14, -8.6D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.886532 1 Sb s 5 -1.912132 1 Sb s - 34 -1.182697 1 Sb dxx 37 -1.182697 1 Sb dyy - 39 -1.182697 1 Sb dzz 28 -0.473065 1 Sb dxx - 31 -0.473065 1 Sb dyy 33 -0.473065 1 Sb dzz - 4 -0.407182 1 Sb s 3 -0.344706 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.181633D-01 - MO Center= 2.5D-14, 2.9D-14, 7.7D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.216614 1 Sb pz 18 1.073053 1 Sb pz - 19 0.413649 1 Sb px 20 0.411445 1 Sb py - 16 0.364838 1 Sb px 15 -0.361361 1 Sb pz - 17 0.362894 1 Sb py 12 0.156591 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.181633D-01 - MO Center= 8.3D-14, -4.0D-14, -1.1D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.194130 1 Sb px 16 1.053222 1 Sb px - 20 -0.593699 1 Sb py 17 -0.523643 1 Sb py - 13 -0.354683 1 Sb px 21 -0.205222 1 Sb pz - 18 -0.181006 1 Sb pz 14 0.176342 1 Sb py - 10 0.153697 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.181633D-01 - MO Center= -3.1D-14, -3.5D-14, 2.4D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.139638 1 Sb py 17 1.005161 1 Sb py - 21 -0.546147 1 Sb pz 18 -0.481701 1 Sb pz - 19 0.472747 1 Sb px 16 0.416963 1 Sb px - 14 -0.338498 1 Sb py 15 0.162218 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 1.931237D-01 - MO Center= 2.7D-15, -4.0D-14, -4.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.067844 1 Sb dxy 38 -1.029876 1 Sb dyz - 37 0.573750 1 Sb dyy 29 -0.350182 1 Sb dxy - 34 -0.351558 1 Sb dxx 32 0.337730 1 Sb dyz - 36 0.236943 1 Sb dxz 39 -0.222192 1 Sb dzz - 31 -0.188152 1 Sb dyy - - Vector 33 Occ=0.000000D+00 E= 1.931237D-01 - MO Center= 1.3D-14, -1.9D-14, -1.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.414079 1 Sb dxy 38 0.962721 1 Sb dyz - 29 -0.463723 1 Sb dxy 36 -0.326852 1 Sb dxz - 32 -0.315708 1 Sb dyz 37 -0.265807 1 Sb dyy - 39 0.196418 1 Sb dzz 23 0.156614 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 1.931237D-01 - MO Center= 1.3D-15, -1.6D-15, -4.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.081344 1 Sb dyz 37 0.688423 1 Sb dyy - 36 0.653133 1 Sb dxz 39 -0.578581 1 Sb dzz - 32 -0.354609 1 Sb dyz 31 -0.225757 1 Sb dyy - 30 -0.214184 1 Sb dxz 33 0.189736 1 Sb dzz - 35 -0.154905 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 1.931237D-01 - MO Center= -2.0D-14, -1.6D-15, 2.6D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.587252 1 Sb dxz 30 -0.520512 1 Sb dxz - 37 -0.449656 1 Sb dyy 34 0.336537 1 Sb dxx - 35 0.243572 1 Sb dxy 24 0.175794 1 Sb dxz - 38 -0.161853 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 1.931237D-01 - MO Center= -1.1D-14, -1.5D-15, 1.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.912905 1 Sb dxx 39 -0.807233 1 Sb dzz - 36 -0.390455 1 Sb dxz 28 -0.299372 1 Sb dxx - 38 -0.280004 1 Sb dyz 33 0.264719 1 Sb dzz - 35 0.195311 1 Sb dxy - - Vector 37 Occ=0.000000D+00 E= 7.156587D-01 - MO Center= 4.7D-15, 1.5D-15, -3.0D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.881069 1 Sb s 34 -2.620521 1 Sb dxx - 37 -2.620521 1 Sb dyy 39 -2.620521 1 Sb dzz - 28 -1.013490 1 Sb dxx 31 -1.013490 1 Sb dyy - 33 -1.013490 1 Sb dzz 5 0.689664 1 Sb s - 4 -0.443849 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.926188D+01 - MO Center= -1.7D-16, -1.0D-16, 1.2D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.987923 1 Sb dzz 22 -0.542211 1 Sb dxx - 25 -0.445712 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.111403D+00 - MO Center= 5.4D-16, 5.8D-16, -6.7D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.182083 1 Sb s 3 0.694910 1 Sb s - 2 -0.264270 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.685785D+00 - MO Center= 2.5D-16, 9.4D-17, -1.1D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.167760 1 Sb pz 12 -0.692139 1 Sb pz - 9 -0.202782 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.685785D+00 - MO Center= 1.8D-16, -3.4D-16, -9.9D-18, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.138502 1 Sb py 11 -0.674797 1 Sb py - 13 0.272178 1 Sb px 8 -0.197701 1 Sb py - 10 -0.161322 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.685785D+00 - MO Center= 1.3D-16, 1.2D-16, -4.1D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.135875 1 Sb px 10 -0.673241 1 Sb px - 14 -0.274787 1 Sb py 7 -0.197245 1 Sb px - 11 0.162868 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.296918D+00 - MO Center= -1.6D-16, -8.5D-17, 6.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.608537 1 Sb dxz 32 0.894185 1 Sb dyz - 24 -0.594499 1 Sb dxz 26 -0.330481 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.296918D+00 - MO Center= -2.5D-17, 3.0D-17, -4.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.608407 1 Sb dyz 30 -0.896535 1 Sb dxz - 26 -0.594451 1 Sb dyz 24 0.331350 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.296918D+00 - MO Center= -4.5D-16, -2.6D-16, 2.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.840049 1 Sb dxy 23 -0.680063 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.296918D+00 - MO Center= -8.4D-17, -6.3D-17, 2.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.053127 1 Sb dyy 28 -0.653879 1 Sb dxx - 33 -0.399248 1 Sb dzz 25 -0.389225 1 Sb dyy - 22 0.241667 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.296918D+00 - MO Center= -2.4D-16, -7.3D-17, 1.1D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.985859 1 Sb dzz 28 -0.838629 1 Sb dxx - 27 -0.364363 1 Sb dzz 22 0.309949 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-3.863313D-01 - MO Center= 8.4D-15, 1.7D-14, -1.3D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.630553 1 Sb s 4 0.567969 1 Sb s - 6 0.527100 1 Sb s 3 0.239508 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.304946D-01 - MO Center= 2.9D-16, 6.8D-15, -6.9D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.796056 1 Sb px 13 -0.409369 1 Sb px - 19 -0.335084 1 Sb px 10 0.185316 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-1.304946D-01 - MO Center= 2.3D-15, 5.6D-15, -1.8D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.753715 1 Sb py 14 -0.387595 1 Sb py - 20 -0.317262 1 Sb py 18 0.287888 1 Sb pz - 11 0.175460 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-1.304946D-01 - MO Center= -3.7D-15, -5.1D-15, 2.7D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.742287 1 Sb pz 15 -0.381718 1 Sb pz - 21 -0.312451 1 Sb pz 17 -0.289981 1 Sb py - 12 0.172799 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.056500D-01 - MO Center= 1.4D-13, 1.6D-13, -4.2D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.941542 1 Sb s 5 -1.905246 1 Sb s - 34 -1.210892 1 Sb dxx 37 -1.210892 1 Sb dyy - 39 -1.210892 1 Sb dzz 28 -0.492826 1 Sb dxx - 31 -0.492826 1 Sb dyy 33 -0.492826 1 Sb dzz - 4 -0.435811 1 Sb s 3 -0.348844 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.500007D-01 - MO Center= -8.6D-14, 2.2D-14, -7.2D-15, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.276609 1 Sb px 16 1.205187 1 Sb px - 13 -0.415203 1 Sb px 20 -0.339353 1 Sb py - 17 -0.320367 1 Sb py 10 0.180343 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.500007D-01 - MO Center= -5.6D-14, -1.9D-13, 6.0D-14, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.218795 1 Sb py 17 1.150607 1 Sb py - 14 -0.396399 1 Sb py 21 -0.380689 1 Sb pz - 19 0.363908 1 Sb px 18 -0.359391 1 Sb pz - 16 0.343548 1 Sb px 11 0.172176 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.500007D-01 - MO Center= -1.7D-15, -5.5D-16, -6.5D-15, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.264898 1 Sb pz 18 1.194131 1 Sb pz - 15 -0.411394 1 Sb pz 20 0.402732 1 Sb py - 17 0.380200 1 Sb py 12 0.178688 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.652857D-01 - MO Center= -1.1D-15, -1.6D-15, -2.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.498343 1 Sb dxy 36 0.851358 1 Sb dxz - 29 -0.476054 1 Sb dxy 38 0.325978 1 Sb dyz - 30 -0.270494 1 Sb dxz 37 -0.221230 1 Sb dyy - 34 0.210226 1 Sb dxx 23 0.160280 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.652857D-01 - MO Center= 7.8D-16, -7.2D-15, -3.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.736199 1 Sb dyz 32 -0.551626 1 Sb dyz - 35 -0.471299 1 Sb dxy 26 0.185724 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.652857D-01 - MO Center= -1.1D-15, -2.1D-15, 9.6D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.942133 1 Sb dxz 35 -0.804314 1 Sb dxy - 34 0.711521 1 Sb dxx 37 -0.503046 1 Sb dyy - 38 -0.350039 1 Sb dyz 30 -0.299335 1 Sb dxz - 29 0.255547 1 Sb dxy 28 -0.226065 1 Sb dxx - 39 -0.208475 1 Sb dzz 31 0.159828 1 Sb dyy - - Vector 35 Occ=0.000000D+00 E= 2.652857D-01 - MO Center= -2.6D-15, -6.2D-15, 2.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.962428 1 Sb dzz 37 -0.804039 1 Sb dyy - 33 -0.305783 1 Sb dzz 31 0.255460 1 Sb dyy - 36 -0.244909 1 Sb dxz 34 -0.158389 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.652857D-01 - MO Center= -7.5D-17, -2.4D-15, 7.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.254056 1 Sb dxz 34 -0.713665 1 Sb dxx - 30 -0.398439 1 Sb dxz 35 -0.377917 1 Sb dxy - 37 0.372627 1 Sb dyy 39 0.341037 1 Sb dzz - 28 0.226746 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.546622D-01 - MO Center= 1.3D-16, -2.1D-15, -6.7D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.824079 1 Sb s 34 -2.608258 1 Sb dxx - 37 -2.608258 1 Sb dyy 39 -2.608258 1 Sb dzz - 28 -1.005403 1 Sb dxx 31 -1.005403 1 Sb dyy - 33 -1.005403 1 Sb dzz 5 0.691131 1 Sb s - 4 -0.444112 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 5 6 7 8 9 11 - overlap 1.000 1.000 0.774 0.672 0.690 1.000 0.929 0.765 0.715 0.940 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 13 14 15 16 18 17 19 20 - overlap 0.914 0.904 0.968 0.984 1.000 0.988 0.993 0.985 0.948 0.948 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 27 25 26 28 31 29 - overlap 1.000 0.999 0.999 1.000 0.953 0.981 0.967 1.000 0.943 0.945 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 33 32 35 34 36 37 38 39 - overlap 0.985 0.704 0.707 0.704 0.687 0.754 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7511 (Exact = 3.7500) - - - Task times cpu: 23.2s wall: 23.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.10000000 Hartree-Fock Exchange - 1.00000000 TPSSH (VN Staveroverov, GE Scuseria, J Tao, JP Perdew, J.Chem.Phys. 119, 12129 (2003) doi:10.1063/1.1626543) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 2171.7 - Time prior to 1st pass: 2171.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6314.9242564877 -6.31D+03 1.80D-02 2.20D-01 2175.3 - 6.42D-03 2.14D-01 - d= 0,ls=0.0,diis 2 -6314.9412948499 -1.70D-02 5.11D-03 2.79D-03 2178.8 - 3.73D-03 1.85D-03 - d= 0,ls=0.0,diis 3 -6314.9426672684 -1.37D-03 1.66D-03 7.61D-04 2182.3 - 1.17D-03 6.52D-04 - d= 0,ls=0.0,diis 4 -6314.9430599710 -3.93D-04 6.69D-05 4.14D-07 2185.8 - 3.37D-05 3.05D-07 - d= 0,ls=0.0,diis 5 -6314.9430603527 -3.82D-07 3.51D-06 3.79D-09 2189.3 - 3.38D-06 2.15D-09 - - - Total DFT energy = -6314.943060352695 - One electron energy = -8692.301718667171 - Coulomb energy = 2543.207614941920 - Exchange-Corr. energy = -165.848956627444 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000065278 - - Total iterative time = 17.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.942526D+01 - MO Center= -1.0D-16, 2.1D-16, 4.7D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.858475 1 Sb dxx 25 -0.819414 1 Sb dyy - 26 -0.312570 1 Sb dyz 24 -0.196000 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-5.218432D+00 - MO Center= 8.5D-16, 7.3D-17, -2.6D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.189168 1 Sb s 3 0.696198 1 Sb s - 2 -0.263868 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.773817D+00 - MO Center= 3.6D-16, -5.6D-17, 2.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.137421 1 Sb pz 12 -0.673938 1 Sb pz - 13 0.276001 1 Sb px 9 -0.197414 1 Sb pz - 10 -0.163535 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.773817D+00 - MO Center= -5.2D-16, 3.0D-16, 1.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.125918 1 Sb px 10 -0.667122 1 Sb px - 15 -0.274392 1 Sb pz 7 -0.195417 1 Sb px - 14 0.164284 1 Sb py 12 0.162581 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.773817D+00 - MO Center= 2.3D-16, -3.2D-16, -2.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.158842 1 Sb py 11 -0.686630 1 Sb py - 8 -0.201132 1 Sb py 13 -0.161567 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.351426D+00 - MO Center= -1.1D-16, -1.1D-17, 3.7D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.835087 1 Sb dxy 23 -0.677757 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.351426D+00 - MO Center= 2.7D-17, -7.1D-17, 4.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.832041 1 Sb dyz 26 -0.676632 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.351426D+00 - MO Center= -1.2D-16, -5.9D-18, -2.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.825840 1 Sb dxz 24 -0.674342 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.351426D+00 - MO Center= -1.2D-16, 8.7D-17, -2.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.025879 1 Sb dzz 28 -0.744701 1 Sb dxx - 27 -0.378890 1 Sb dzz 31 -0.281178 1 Sb dyy - 22 0.275042 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.351426D+00 - MO Center= 1.9D-16, -2.0D-16, 2.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.019655 1 Sb dyy 28 -0.751495 1 Sb dxx - 25 -0.376592 1 Sb dyy 22 0.277551 1 Sb dxx - 33 -0.268160 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-4.940418D-01 - MO Center= 1.4D-14, -3.6D-15, -1.1D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.674636 1 Sb s 4 0.498964 1 Sb s - 6 0.380824 1 Sb s 3 0.236553 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.220389D-01 - MO Center= -3.9D-15, -9.6D-16, 1.6D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.896246 1 Sb px 13 -0.446676 1 Sb px - 19 -0.236619 1 Sb px 10 0.201749 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-2.220389D-01 - MO Center= 2.3D-15, 1.1D-15, -3.8D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.839919 1 Sb pz 15 -0.418604 1 Sb pz - 17 -0.322045 1 Sb py 21 -0.221748 1 Sb pz - 12 0.189070 1 Sb pz 14 0.160503 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-2.220389D-01 - MO Center= 1.9D-15, -8.0D-16, -1.8D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.839511 1 Sb py 14 -0.418401 1 Sb py - 18 0.317480 1 Sb pz 20 -0.221640 1 Sb py - 11 0.188978 1 Sb py 15 -0.158228 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 9.522091D-02 - MO Center= 2.1D-13, -6.4D-14, -2.6D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.919399 1 Sb s 5 -1.911451 1 Sb s - 34 -1.197638 1 Sb dxx 37 -1.197638 1 Sb dyy - 39 -1.197638 1 Sb dzz 28 -0.476885 1 Sb dxx - 31 -0.476885 1 Sb dyy 33 -0.476885 1 Sb dzz - 4 -0.406985 1 Sb s 3 -0.344817 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.281266D-01 - MO Center= -6.1D-15, 2.8D-14, 6.7D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.285021 1 Sb py 17 1.131267 1 Sb py - 14 -0.380585 1 Sb py 21 -0.339704 1 Sb pz - 18 -0.299058 1 Sb pz 19 -0.234859 1 Sb px - 16 -0.206757 1 Sb px 11 0.164776 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.281266D-01 - MO Center= 4.1D-17, 5.7D-14, 2.6D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.134480 1 Sb px 16 0.998738 1 Sb px - 21 0.628695 1 Sb pz 18 0.553470 1 Sb pz - 20 0.373545 1 Sb py 13 -0.335999 1 Sb px - 17 0.328849 1 Sb py 15 -0.186201 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.281266D-01 - MO Center= -1.8D-13, 3.4D-14, 2.6D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.145068 1 Sb pz 18 1.008059 1 Sb pz - 19 -0.692556 1 Sb px 16 -0.609691 1 Sb px - 15 -0.339135 1 Sb pz 13 0.205114 1 Sb px - 20 0.176131 1 Sb py 17 0.155057 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 2.067435D-01 - MO Center= -8.6D-16, 9.4D-16, -6.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.740657 1 Sb dxz 30 -0.569390 1 Sb dxz - 38 -0.468206 1 Sb dyz 24 0.192067 1 Sb dxz - 32 0.153156 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.067435D-01 - MO Center= -7.6D-16, 1.1D-14, -4.5D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.619114 1 Sb dxy 38 -0.792434 1 Sb dyz - 29 -0.529632 1 Sb dxy 32 0.259215 1 Sb dyz - 23 0.178656 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.067435D-01 - MO Center= -1.9D-14, -6.1D-14, -4.5D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.553756 1 Sb dyz 35 0.792191 1 Sb dxy - 32 -0.508253 1 Sb dyz 36 0.468605 1 Sb dxz - 29 -0.259135 1 Sb dxy 26 0.171444 1 Sb dyz - 30 -0.153287 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.067435D-01 - MO Center= -3.8D-15, 2.9D-15, 7.8D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.014633 1 Sb dyy 34 -0.715311 1 Sb dxx - 31 -0.331899 1 Sb dyy 39 -0.299322 1 Sb dzz - 28 0.233987 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.067435D-01 - MO Center= -9.9D-15, -5.6D-15, 3.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.998753 1 Sb dzz 34 -0.758600 1 Sb dxx - 33 -0.326704 1 Sb dzz 28 0.248147 1 Sb dxx - 37 -0.240153 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.339417D-01 - MO Center= -7.5D-15, 3.2D-15, 1.7D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.861690 1 Sb s 34 -2.619059 1 Sb dxx - 37 -2.619059 1 Sb dyy 39 -2.619059 1 Sb dzz - 28 -1.026295 1 Sb dxx 31 -1.026295 1 Sb dyy - 33 -1.026295 1 Sb dzz 5 0.715084 1 Sb s - 4 -0.468277 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.942288D+01 - MO Center= -1.5D-16, 1.5D-16, -6.4D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.941947 1 Sb dyy 24 -0.532038 1 Sb dxz - 22 -0.523595 1 Sb dxx 27 -0.418352 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.211832D+00 - MO Center= 1.0D-15, -1.5D-16, -2.8D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.180934 1 Sb s 3 0.695458 1 Sb s - 2 -0.263777 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.766695D+00 - MO Center= 6.0D-16, 7.2D-17, 4.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.124804 1 Sb pz 12 -0.666305 1 Sb pz - 14 0.234603 1 Sb py 13 -0.227995 1 Sb px - 9 -0.195168 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.766695D+00 - MO Center= 5.9D-16, 3.8D-16, -1.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.146081 1 Sb py 11 -0.678908 1 Sb py - 15 -0.217333 1 Sb pz 8 -0.198859 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.766695D+00 - MO Center= -4.6D-16, -2.2D-18, -2.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.144008 1 Sb px 10 -0.677680 1 Sb px - 15 0.244514 1 Sb pz 7 -0.198500 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.340269D+00 - MO Center= -1.3D-16, -5.2D-16, 8.3D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.819186 1 Sb dxy 23 -0.671617 1 Sb dxy - 30 -0.274512 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.340269D+00 - MO Center= -1.1D-16, 3.5D-16, 2.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.749443 1 Sb dyz 26 -0.645869 1 Sb dyz - 30 -0.578479 1 Sb dxz 24 0.213566 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.340269D+00 - MO Center= -1.2D-15, -2.8D-16, 4.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.727972 1 Sb dxz 24 -0.637942 1 Sb dxz - 32 0.567554 1 Sb dyz 29 0.294880 1 Sb dxy - 26 -0.209533 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.340269D+00 - MO Center= -3.5D-16, 2.0D-17, 1.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.040566 1 Sb dzz 28 -0.712877 1 Sb dxx - 27 -0.384162 1 Sb dzz 31 -0.327690 1 Sb dyy - 22 0.263184 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.340269D+00 - MO Center= -6.4D-16, -4.2D-16, -9.4D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.011848 1 Sb dyy 28 -0.789633 1 Sb dxx - 25 -0.373560 1 Sb dyy 22 0.291521 1 Sb dxx - 33 -0.222215 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-3.993234D-01 - MO Center= 1.8D-14, -3.3D-15, 1.6D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.628499 1 Sb s 4 0.560168 1 Sb s - 6 0.525851 1 Sb s 3 0.238062 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.182326D-01 - MO Center= -1.2D-14, 5.5D-15, -7.6D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.759875 1 Sb px 13 -0.394613 1 Sb px - 19 -0.352390 1 Sb px 10 0.178671 1 Sb px - 18 0.164509 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-1.182326D-01 - MO Center= 8.5D-15, -7.8D-15, -2.0D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.766714 1 Sb pz 15 -0.398165 1 Sb pz - 21 -0.355561 1 Sb pz 12 0.180279 1 Sb pz - 16 -0.167402 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-1.182326D-01 - MO Center= -2.2D-14, 1.5D-14, 4.2D-14, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.777414 1 Sb py 14 -0.403722 1 Sb py - 20 -0.360523 1 Sb py 11 0.182795 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.148775D-01 - MO Center= -3.1D-13, 8.4D-14, -1.3D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.980510 1 Sb s 5 -1.904504 1 Sb s - 34 -1.228493 1 Sb dxx 37 -1.228493 1 Sb dyy - 39 -1.228493 1 Sb dzz 28 -0.496539 1 Sb dxx - 31 -0.496539 1 Sb dyy 33 -0.496539 1 Sb dzz - 4 -0.433786 1 Sb s 3 -0.348699 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.608251D-01 - MO Center= -2.6D-13, -5.1D-13, 1.0D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.150516 1 Sb pz 18 1.103948 1 Sb pz - 20 -0.580494 1 Sb py 17 -0.556998 1 Sb py - 15 -0.382543 1 Sb pz 19 -0.292004 1 Sb px - 16 -0.280185 1 Sb px 14 0.193012 1 Sb py - 12 0.166175 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.608251D-01 - MO Center= 1.3D-13, 5.5D-13, 3.2D-13, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.121891 1 Sb py 17 1.076482 1 Sb py - 21 0.637966 1 Sb pz 18 0.612144 1 Sb pz - 14 -0.373025 1 Sb py 19 0.283349 1 Sb px - 16 0.271880 1 Sb px 15 -0.212121 1 Sb pz - 11 0.162040 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.608251D-01 - MO Center= 4.2D-13, -1.4D-13, 4.0D-14, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.257129 1 Sb px 16 1.206246 1 Sb px - 13 -0.417991 1 Sb px 20 -0.387704 1 Sb py - 17 -0.372011 1 Sb py 10 0.181573 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.800772D-01 - MO Center= -7.6D-15, 3.1D-15, 6.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.722425 1 Sb dxz 30 -0.544937 1 Sb dxz - 38 -0.502916 1 Sb dyz 35 0.207492 1 Sb dxy - 24 0.183211 1 Sb dxz 32 0.159111 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.800772D-01 - MO Center= -8.8D-15, -5.7D-15, -1.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.290306 1 Sb dyz 35 1.243511 1 Sb dxy - 32 -0.408224 1 Sb dyz 29 -0.393419 1 Sb dxy - 36 0.226954 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.800772D-01 - MO Center= 3.5D-14, 1.5D-14, -3.7D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.293566 1 Sb dxy 38 -1.159634 1 Sb dyz - 36 -0.494447 1 Sb dxz 29 -0.409255 1 Sb dxy - 32 0.366882 1 Sb dyz 30 0.156432 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.800772D-01 - MO Center= 3.9D-15, -4.9D-15, 4.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.018201 1 Sb dxx 39 -0.704281 1 Sb dzz - 28 -0.322136 1 Sb dxx 37 -0.313920 1 Sb dyy - 33 0.222819 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 2.800772D-01 - MO Center= 1.9D-15, -8.5D-15, -7.0D-18, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.994479 1 Sb dyy 39 -0.769132 1 Sb dzz - 31 -0.314631 1 Sb dyy 33 0.243336 1 Sb dzz - 34 -0.225346 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.707914D-01 - MO Center= -7.4D-15, 4.6D-15, -3.0D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.800319 1 Sb s 34 -2.606093 1 Sb dxx - 37 -2.606093 1 Sb dyy 39 -2.606093 1 Sb dzz - 28 -1.020056 1 Sb dxx 31 -1.020056 1 Sb dyy - 33 -1.020056 1 Sb dzz 5 0.721812 1 Sb s - 4 -0.471649 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 5 4 6 9 7 8 11 - overlap 1.000 1.000 0.638 0.713 0.873 1.000 0.924 0.867 0.869 0.863 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 10 13 14 15 16 18 17 19 20 - overlap 0.899 0.880 0.876 0.781 1.000 0.889 0.883 0.951 0.993 0.967 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 30 31 - overlap 0.956 0.999 0.994 1.000 0.950 0.900 0.945 1.000 0.647 0.759 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 29 32 34 33 36 35 37 38 39 - overlap 0.791 0.984 0.940 0.949 0.859 0.859 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7511 (Exact = 3.7500) - - - Task times cpu: 19.6s wall: 19.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 KT1 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 2191.3 - Time prior to 1st pass: 2191.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6322.8615281371 -6.32D+03 1.84D-02 2.73D-01 2194.6 - 8.28D-03 2.71D-01 - d= 0,ls=0.0,diis 2 -6322.8731657110 -1.16D-02 8.47D-03 4.64D-03 2197.9 - 5.23D-03 2.89D-03 - d= 0,ls=0.0,diis 3 -6322.8754166321 -2.25D-03 2.87D-03 1.88D-03 2201.2 - 1.86D-03 1.40D-03 - d= 0,ls=0.0,diis 4 -6322.8765198237 -1.10D-03 1.33D-04 2.24D-06 2204.5 - 7.63D-05 1.18D-06 - d= 0,ls=0.0,diis 5 -6322.8765217152 -1.89D-06 2.33D-06 2.47D-10 2207.8 - 1.56D-06 7.22D-11 - d= 0,ls=0.0,diis 6 -6322.8765217155 -3.00D-10 2.31D-07 5.54D-12 2211.2 - 1.53D-07 2.76D-12 - - - Total DFT energy = -6322.876521715507 - One electron energy = -8692.591885289256 - Coulomb energy = 2543.525102501119 - Exchange-Corr. energy = -173.809738927370 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000077464 - - Total iterative time = 19.9s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.931428D+01 - MO Center= -1.2D-16, 4.4D-17, -1.3D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.969300 1 Sb dzz 25 -0.657040 1 Sb dyy - 22 -0.312260 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.113551D+00 - MO Center= 2.9D-16, 1.8D-16, 2.1D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.210448 1 Sb s 3 0.690601 1 Sb s - 2 -0.265485 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.692955D+00 - MO Center= -1.3D-16, 3.6D-16, -1.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.148433 1 Sb pz 12 -0.679247 1 Sb pz - 9 -0.198741 1 Sb pz 13 -0.186995 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.692955D+00 - MO Center= -5.0D-16, -3.0D-17, 3.1D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.157055 1 Sb px 10 -0.684346 1 Sb px - 7 -0.200233 1 Sb px 15 0.186521 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.692955D+00 - MO Center= 3.5D-18, -8.1D-16, -1.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.163457 1 Sb py 11 -0.688133 1 Sb py - 8 -0.201341 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.316962D+00 - MO Center= -1.6D-16, 1.4D-16, -3.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 -1.348195 1 Sb dyz 30 1.249355 1 Sb dxz - 26 0.496388 1 Sb dyz 24 -0.459996 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.316962D+00 - MO Center= -3.9D-16, -3.4D-16, -3.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.348017 1 Sb dxz 32 1.248808 1 Sb dyz - 24 -0.496322 1 Sb dxz 26 -0.459795 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.316962D+00 - MO Center= -6.3D-16, -2.1D-15, 8.3D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.827955 1 Sb dxy 23 -0.673030 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.316962D+00 - MO Center= 8.3D-16, -2.0D-17, -1.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.968688 1 Sb dxx 31 -0.847347 1 Sb dyy - 22 -0.356659 1 Sb dxx 25 0.311982 1 Sb dyy - 29 -0.188995 1 Sb dxy - - Vector 23 Occ=1.000000D+00 E=-1.316962D+00 - MO Center= 1.7D-17, 3.7D-16, -2.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.054357 1 Sb dzz 31 -0.634736 1 Sb dyy - 28 -0.419621 1 Sb dxx 27 -0.388201 1 Sb dzz - 25 0.233702 1 Sb dyy 22 0.154499 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.600183D-01 - MO Center= -7.3D-16, 6.5D-15, 2.3D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.672006 1 Sb s 4 0.516720 1 Sb s - 6 0.408116 1 Sb s 3 0.235348 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.038292D-01 - MO Center= 3.8D-16, 6.2D-15, -9.8D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.788271 1 Sb pz 15 -0.393234 1 Sb pz - 16 -0.385419 1 Sb px 21 -0.231520 1 Sb pz - 13 0.192269 1 Sb px 12 0.177236 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-2.038292D-01 - MO Center= -1.8D-15, 3.3D-15, 4.6D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.743927 1 Sb px 13 -0.371112 1 Sb px - 17 -0.345235 1 Sb py 18 0.324529 1 Sb pz - 19 -0.218496 1 Sb px 14 0.172223 1 Sb py - 10 0.167265 1 Sb px 15 -0.161893 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-2.038292D-01 - MO Center= -1.3D-15, -1.5D-15, 1.5D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.806680 1 Sb py 14 -0.402417 1 Sb py - 16 0.275606 1 Sb px 20 -0.236926 1 Sb py - 18 0.226369 1 Sb pz 11 0.181375 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 6.786731D-02 - MO Center= -2.7D-14, 5.2D-14, 1.2D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.868005 1 Sb s 5 -1.919445 1 Sb s - 34 -1.174003 1 Sb dxx 37 -1.174003 1 Sb dyy - 39 -1.174003 1 Sb dzz 28 -0.464417 1 Sb dxx - 31 -0.464417 1 Sb dyy 33 -0.464417 1 Sb dzz - 4 -0.394410 1 Sb s 3 -0.342078 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.079741D-01 - MO Center= 2.2D-14, 5.3D-15, -6.7D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.311496 1 Sb px 16 1.171601 1 Sb px - 13 -0.394682 1 Sb px 21 0.280052 1 Sb pz - 18 0.250179 1 Sb pz 10 0.170596 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.079741D-01 - MO Center= 2.1D-14, -2.5D-14, -1.2D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.309322 1 Sb pz 18 1.169659 1 Sb pz - 15 -0.394028 1 Sb pz 19 -0.289496 1 Sb px - 16 -0.258616 1 Sb px 12 0.170313 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.079741D-01 - MO Center= -1.0D-14, -3.5D-14, 1.6D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.336150 1 Sb py 17 1.193625 1 Sb py - 14 -0.402101 1 Sb py 11 0.173803 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 1.858193D-01 - MO Center= 2.7D-15, 3.8D-15, 3.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.020607 1 Sb dxz 39 0.795667 1 Sb dzz - 34 -0.482616 1 Sb dxx 38 -0.475626 1 Sb dyz - 30 -0.329918 1 Sb dxz 37 -0.313050 1 Sb dyy - 33 -0.257205 1 Sb dzz 35 -0.257234 1 Sb dxy - 28 0.156009 1 Sb dxx 32 0.153749 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 1.858193D-01 - MO Center= -1.2D-15, -9.1D-15, -3.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.520338 1 Sb dxy 36 0.864234 1 Sb dxz - 29 -0.491460 1 Sb dxy 38 0.390135 1 Sb dyz - 30 -0.279369 1 Sb dxz 23 0.165169 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 1.858193D-01 - MO Center= -1.3D-14, 6.1D-15, -7.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.024765 1 Sb dyz 36 -0.858996 1 Sb dxz - 34 -0.592783 1 Sb dxx 39 0.566142 1 Sb dzz - 35 0.358864 1 Sb dxy 32 -0.331262 1 Sb dyz - 30 0.277676 1 Sb dxz 28 0.191621 1 Sb dxx - 33 -0.183009 1 Sb dzz - - Vector 35 Occ=0.000000D+00 E= 1.858193D-01 - MO Center= -9.6D-16, -9.6D-15, 2.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.973819 1 Sb dyy 34 -0.706842 1 Sb dxx - 38 -0.454314 1 Sb dyz 31 -0.314793 1 Sb dyy - 39 -0.266976 1 Sb dzz 28 0.228492 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 1.858193D-01 - MO Center= 1.8D-14, -8.9D-16, -1.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.275566 1 Sb dyz 35 -0.867730 1 Sb dxy - 36 0.849199 1 Sb dxz 32 -0.412335 1 Sb dyz - 29 0.280499 1 Sb dxy 30 -0.274509 1 Sb dxz - 39 -0.213478 1 Sb dzz 37 0.184453 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 6.968484D-01 - MO Center= -5.4D-15, 5.3D-16, -1.3D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.891357 1 Sb s 34 -2.623974 1 Sb dxx - 37 -2.623974 1 Sb dyy 39 -2.623974 1 Sb dzz - 28 -1.015644 1 Sb dxx 31 -1.015644 1 Sb dyy - 33 -1.015644 1 Sb dzz 5 0.681733 1 Sb s - 4 -0.451474 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.931233D+01 - MO Center= 1.6D-16, 1.8D-17, 2.4D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.902977 1 Sb dzz 22 -0.798797 1 Sb dxx - 23 -0.163504 1 Sb dxy - - Vector 15 Occ=1.000000D+00 E=-5.108544D+00 - MO Center= 2.1D-17, 4.0D-16, 4.1D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.201159 1 Sb s 3 0.689694 1 Sb s - 2 -0.265415 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.687851D+00 - MO Center= 6.8D-17, -1.0D-16, -1.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.012636 1 Sb px 10 -0.598763 1 Sb px - 15 -0.534550 1 Sb pz 12 0.316075 1 Sb pz - 14 0.254501 1 Sb py 7 -0.175179 1 Sb px - 11 -0.150484 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.687851D+00 - MO Center= 1.5D-16, 2.9D-17, -4.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.102039 1 Sb py 11 -0.651626 1 Sb py - 15 0.396037 1 Sb pz 12 -0.234173 1 Sb pz - 8 -0.190645 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.687851D+00 - MO Center= -2.5D-16, 1.6D-16, -7.3D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.966104 1 Sb pz 13 0.588135 1 Sb px - 12 -0.571249 1 Sb pz 10 -0.347759 1 Sb px - 14 -0.310944 1 Sb py 11 0.183858 1 Sb py - 9 -0.167130 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.307489D+00 - MO Center= -3.5D-17, 2.7D-16, 2.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.824299 1 Sb dyz 26 -0.671448 1 Sb dyz - 30 -0.230792 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.307489D+00 - MO Center= -5.0D-16, -4.0D-17, 1.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.409620 1 Sb dxy 30 -1.160346 1 Sb dxz - 23 -0.518822 1 Sb dxy 24 0.427074 1 Sb dxz - 32 -0.245450 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.307489D+00 - MO Center= 3.7D-16, -1.0D-16, -1.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.405218 1 Sb dxz 29 1.179984 1 Sb dxy - 24 -0.517202 1 Sb dxz 23 -0.434303 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.307489D+00 - MO Center= -3.3D-17, -6.4D-17, -5.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.021852 1 Sb dxx 31 -0.760368 1 Sb dyy - 22 -0.376101 1 Sb dxx 25 0.279860 1 Sb dyy - 33 -0.261484 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.307489D+00 - MO Center= 8.4D-17, -1.9D-16, 2.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.028862 1 Sb dzz 31 -0.744566 1 Sb dyy - 27 -0.378681 1 Sb dzz 28 -0.284296 1 Sb dxx - 25 0.274043 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-3.991225D-01 - MO Center= -1.2D-15, 4.3D-15, 3.8D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.638354 1 Sb s 4 0.560621 1 Sb s - 6 0.488763 1 Sb s 3 0.236367 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.449234D-01 - MO Center= 6.2D-16, 5.1D-16, -4.1D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.590164 1 Sb pz 16 0.539791 1 Sb px - 15 0.300038 1 Sb pz 13 -0.274428 1 Sb px - 21 0.231870 1 Sb pz 19 -0.212079 1 Sb px - 17 0.194921 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-1.449234D-01 - MO Center= 1.8D-15, 1.4D-15, -5.1D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.571423 1 Sb pz 16 0.526702 1 Sb px - 15 -0.290510 1 Sb pz 17 0.271519 1 Sb py - 13 -0.267774 1 Sb px 21 -0.224507 1 Sb pz - 19 -0.206937 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-1.449234D-01 - MO Center= 9.6D-17, -1.9D-15, 1.3D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.752293 1 Sb py 14 -0.382464 1 Sb py - 16 -0.329960 1 Sb px 20 -0.295570 1 Sb py - 11 0.172501 1 Sb py 13 0.167751 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 9.736587D-02 - MO Center= -7.2D-14, 1.1D-13, -3.6D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.977495 1 Sb s 5 -1.893216 1 Sb s - 34 -1.226929 1 Sb dxx 37 -1.226929 1 Sb dyy - 39 -1.226929 1 Sb dzz 28 -0.505337 1 Sb dxx - 31 -0.505337 1 Sb dyy 33 -0.505337 1 Sb dzz - 4 -0.447730 1 Sb s 3 -0.346871 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.355927D-01 - MO Center= 3.6D-14, -4.6D-14, 3.4D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.315232 1 Sb pz 18 1.227773 1 Sb pz - 15 -0.419368 1 Sb pz 12 0.181478 1 Sb pz - 20 -0.166179 1 Sb py 17 -0.155128 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.355927D-01 - MO Center= 3.2D-14, 4.3D-15, -5.5D-15, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.325472 1 Sb px 16 1.237332 1 Sb px - 13 -0.422633 1 Sb px 10 0.182891 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.355927D-01 - MO Center= 2.4D-15, -5.9D-14, -8.2D-15, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.320824 1 Sb py 17 1.232994 1 Sb py - 14 -0.421151 1 Sb py 11 0.182249 1 Sb py - 21 0.169212 1 Sb pz 18 0.157959 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.473027D-01 - MO Center= -3.6D-15, 2.2D-15, 1.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.012473 1 Sb dyz 35 0.926024 1 Sb dxy - 36 -0.897877 1 Sb dxz 37 -0.430961 1 Sb dyy - 32 -0.319713 1 Sb dyz 29 -0.292414 1 Sb dxy - 30 0.283526 1 Sb dxz 34 0.280295 1 Sb dxx - 39 0.150666 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 2.473027D-01 - MO Center= -3.7D-15, -6.5D-15, 1.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.261866 1 Sb dxy 37 0.730118 1 Sb dyy - 34 -0.445209 1 Sb dxx 29 -0.398465 1 Sb dxy - 39 -0.284909 1 Sb dzz 31 -0.230552 1 Sb dyy - 36 0.213126 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.473027D-01 - MO Center= 6.7D-15, -7.9D-15, -2.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.914889 1 Sb dxz 35 0.880521 1 Sb dxy - 38 -0.763808 1 Sb dyz 37 -0.594412 1 Sb dyy - 34 0.339263 1 Sb dxx 30 -0.288898 1 Sb dxz - 29 -0.278046 1 Sb dxy 39 0.255149 1 Sb dzz - 32 0.241191 1 Sb dyz 31 0.187700 1 Sb dyy - - Vector 35 Occ=0.000000D+00 E= 2.473027D-01 - MO Center= -1.2D-15, -5.9D-16, 6.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.284843 1 Sb dyz 36 1.247423 1 Sb dxz - 32 -0.405720 1 Sb dyz 30 -0.393904 1 Sb dxz - 35 -0.193779 1 Sb dxy - - Vector 36 Occ=0.000000D+00 E= 2.473027D-01 - MO Center= -8.4D-16, -7.7D-16, 2.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.955659 1 Sb dzz 34 -0.831886 1 Sb dxx - 33 -0.301773 1 Sb dzz 28 0.262688 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.384185D-01 - MO Center= 3.4D-15, -5.2D-15, 2.5D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.796383 1 Sb s 34 -2.599382 1 Sb dxx - 37 -2.599382 1 Sb dyy 39 -2.599382 1 Sb dzz - 28 -0.995434 1 Sb dxx 31 -0.995434 1 Sb dyy - 33 -0.995434 1 Sb dzz 5 0.697232 1 Sb s - 4 -0.428787 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 8 9 7 10 - overlap 1.000 1.000 0.735 0.841 0.774 1.000 0.885 0.927 0.951 0.759 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 11 13 14 15 18 16 17 19 19 - overlap 0.622 0.765 0.809 0.807 1.000 0.695 0.783 0.891 0.808 0.578 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 25 27 27 28 30 29 - overlap 0.765 0.978 0.988 1.000 0.950 0.719 0.693 1.000 0.952 0.928 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 36 33 36 33 35 37 38 39 - overlap 0.972 0.702 0.687 0.650 0.665 0.867 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7505 (Exact = 3.7500) - - - Task times cpu: 21.8s wall: 21.9s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 KT2 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 2213.1 - Time prior to 1st pass: 2213.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6331.9831057785 -6.33D+03 2.33D-02 6.63D-01 2216.5 - 1.45D-02 6.66D-01 - d= 0,ls=0.0,diis 2 -6331.9991857050 -1.61D-02 1.08D-02 9.46D-03 2219.8 - 7.25D-03 6.70D-03 - d= 0,ls=0.0,diis 3 -6332.0033409981 -4.16D-03 3.61D-03 2.85D-03 2223.1 - 2.45D-03 2.15D-03 - d= 0,ls=0.0,diis 4 -6332.0049455255 -1.60D-03 3.92D-05 2.27D-07 2226.4 - 2.28D-05 1.47D-07 - d= 0,ls=0.0,diis 5 -6332.0049456931 -1.68D-07 3.88D-06 1.44D-09 2229.7 - 2.28D-06 6.23D-10 - - - Total DFT energy = -6332.004945693084 - One electron energy = -8694.815220888553 - Coulomb energy = 2545.845337287495 - Exchange-Corr. energy = -183.035062092025 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000069234 - - Total iterative time = 16.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.949783D+01 - MO Center= -5.0D-17, 2.9D-17, -1.9D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.992188 1 Sb dzz 22 -0.511742 1 Sb dxx - 25 -0.480446 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.162117D+00 - MO Center= -7.8D-17, -5.0D-16, 3.8D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.247135 1 Sb s 3 0.684323 1 Sb s - 2 -0.266891 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.737957D+00 - MO Center= 3.2D-17, -1.5D-16, -3.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.172686 1 Sb pz 12 -0.691106 1 Sb pz - 9 -0.201653 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.737957D+00 - MO Center= -2.3D-16, 6.8D-16, -3.9D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.170116 1 Sb py 11 -0.689591 1 Sb py - 8 -0.201211 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.737957D+00 - MO Center= 3.9D-16, -4.4D-17, 2.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.168724 1 Sb px 10 -0.688771 1 Sb px - 7 -0.200972 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.349866D+00 - MO Center= 1.8D-17, 7.4D-16, 3.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.838444 1 Sb dyz 26 -0.673160 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.349866D+00 - MO Center= 6.8D-17, -1.8D-16, -4.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.714118 1 Sb dxz 29 0.674397 1 Sb dxy - 24 -0.627638 1 Sb dxz 23 -0.246936 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.349866D+00 - MO Center= 1.8D-16, 2.7D-16, -1.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.709884 1 Sb dxy 30 -0.674917 1 Sb dxz - 23 -0.626087 1 Sb dxy 24 0.247126 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.349866D+00 - MO Center= 2.6D-16, 8.2D-17, -2.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.038421 1 Sb dxx 31 -0.717632 1 Sb dyy - 22 -0.380226 1 Sb dxx 33 -0.320790 1 Sb dzz - 25 0.262766 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.349866D+00 - MO Center= 9.6D-17, -2.0D-16, 1.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.014034 1 Sb dzz 31 -0.784608 1 Sb dyy - 27 -0.371296 1 Sb dzz 25 0.287290 1 Sb dyy - 28 -0.229426 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.661013D-01 - MO Center= 1.1D-15, -8.4D-15, 7.8D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.670849 1 Sb s 4 0.540959 1 Sb s - 6 0.390112 1 Sb s 3 0.234021 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.081821D-01 - MO Center= 2.2D-16, 1.8D-15, 4.0D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.853790 1 Sb py 14 -0.420860 1 Sb py - 18 0.266753 1 Sb pz 20 -0.233671 1 Sb py - 11 0.188715 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-2.081821D-01 - MO Center= -1.6D-17, -4.5D-16, 6.6D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.890005 1 Sb px 13 -0.438712 1 Sb px - 19 -0.243583 1 Sb px 10 0.196720 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-2.081821D-01 - MO Center= 5.0D-16, -4.3D-15, 3.2D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.850085 1 Sb pz 15 -0.419034 1 Sb pz - 17 -0.263999 1 Sb py 21 -0.232658 1 Sb pz - 12 0.187896 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 6.730317D-02 - MO Center= -9.1D-13, -1.2D-12, -3.4D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.844848 1 Sb s 5 -1.911709 1 Sb s - 34 -1.163582 1 Sb dxx 37 -1.163582 1 Sb dyy - 39 -1.163582 1 Sb dzz 28 -0.468508 1 Sb dxx - 31 -0.468508 1 Sb dyy 33 -0.468508 1 Sb dzz - 4 -0.404388 1 Sb s 3 -0.339478 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.069435D-01 - MO Center= -2.3D-14, 1.1D-14, 5.5D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.969542 1 Sb px 16 0.857671 1 Sb px - 21 -0.753483 1 Sb pz 18 -0.666542 1 Sb pz - 20 -0.557386 1 Sb py 17 -0.493072 1 Sb py - 13 -0.286054 1 Sb px 15 0.222308 1 Sb pz - 14 0.164451 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.069435D-01 - MO Center= -3.0D-14, 5.5D-14, -7.5D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.057443 1 Sb pz 18 0.935429 1 Sb pz - 20 -0.735612 1 Sb py 17 -0.650733 1 Sb py - 19 0.398895 1 Sb px 16 0.352868 1 Sb px - 15 -0.311988 1 Sb pz 14 0.217035 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.069435D-01 - MO Center= 9.2D-13, 1.1D-12, 4.0D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.983171 1 Sb py 17 0.869726 1 Sb py - 19 0.848115 1 Sb px 16 0.750254 1 Sb px - 21 0.364013 1 Sb pz 18 0.322011 1 Sb pz - 14 -0.290075 1 Sb py 13 -0.250228 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 1.814994D-01 - MO Center= 6.0D-16, 2.3D-15, 5.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.739675 1 Sb dyz 32 -0.552803 1 Sb dyz - 36 0.450582 1 Sb dxz 26 0.184596 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 1.814994D-01 - MO Center= 2.8D-15, -8.7D-16, -2.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.748099 1 Sb dxz 30 -0.555480 1 Sb dxz - 38 -0.451804 1 Sb dyz 24 0.185490 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 1.814994D-01 - MO Center= 2.5D-15, 1.3D-15, -7.8D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.805345 1 Sb dxy 29 -0.573671 1 Sb dxy - 23 0.191564 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 1.814994D-01 - MO Center= -1.4D-15, 8.3D-15, -3.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.944719 1 Sb dyy 39 -0.845216 1 Sb dzz - 31 -0.300196 1 Sb dyy 33 0.268578 1 Sb dzz - 38 -0.163348 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 1.814994D-01 - MO Center= 2.9D-14, -2.8D-15, -1.4D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.037259 1 Sb dxx 39 -0.606753 1 Sb dzz - 37 -0.430506 1 Sb dyy 28 -0.329602 1 Sb dxx - 33 0.192803 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 6.925622D-01 - MO Center= 1.1D-14, 1.2D-14, 2.5D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.902320 1 Sb s 34 -2.622072 1 Sb dxx - 37 -2.622072 1 Sb dyy 39 -2.622072 1 Sb dzz - 28 -0.996022 1 Sb dxx 31 -0.996022 1 Sb dyy - 33 -0.996022 1 Sb dzz 5 0.651499 1 Sb s - 4 -0.418612 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.949572D+01 - MO Center= 6.3D-17, 2.0D-16, 3.5D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.900200 1 Sb dyy 27 -0.813475 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.156593D+00 - MO Center= -2.6D-16, -5.8D-16, 6.8D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.237560 1 Sb s 3 0.683453 1 Sb s - 2 -0.266844 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.732181D+00 - MO Center= -3.9D-17, -7.0D-17, -8.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.149460 1 Sb pz 12 -0.677195 1 Sb pz - 9 -0.197577 1 Sb pz 14 -0.183982 1 Sb py - 13 -0.162499 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.732181D+00 - MO Center= -7.7D-17, 3.0D-18, 2.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.158430 1 Sb py 11 -0.682480 1 Sb py - 8 -0.199119 1 Sb py 15 0.171081 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.732181D+00 - MO Center= 1.1D-15, -9.2D-17, -3.6D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.159665 1 Sb px 10 -0.683208 1 Sb px - 7 -0.199332 1 Sb px 15 0.176029 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.338398D+00 - MO Center= -1.9D-16, 6.7D-17, 2.1D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.709494 1 Sb dxz 32 -0.667712 1 Sb dyz - 24 -0.625693 1 Sb dxz 26 0.244389 1 Sb dyz - 29 0.210573 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.338398D+00 - MO Center= 2.7D-16, 4.2D-16, 1.1D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.735559 1 Sb dxy 23 -0.635233 1 Sb dxy - 32 0.631217 1 Sb dyz 26 -0.231032 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.338398D+00 - MO Center= -2.1D-18, -2.6D-16, 1.3D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.602378 1 Sb dyz 30 0.699527 1 Sb dxz - 29 -0.596483 1 Sb dxy 26 -0.586487 1 Sb dyz - 24 -0.256034 1 Sb dxz 23 0.218319 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.338398D+00 - MO Center= -3.1D-16, -3.4D-17, 2.8D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.058414 1 Sb dxx 31 -0.641593 1 Sb dyy - 33 -0.416821 1 Sb dzz 22 -0.387390 1 Sb dxx - 25 0.234830 1 Sb dyy 27 0.152561 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.338398D+00 - MO Center= 4.4D-17, 4.2D-16, 3.7D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.981634 1 Sb dzz 31 -0.852032 1 Sb dyy - 27 -0.359288 1 Sb dzz 25 0.311853 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-3.865930D-01 - MO Center= -1.8D-15, -7.7D-15, 5.0D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.646719 1 Sb s 4 0.598293 1 Sb s - 6 0.469485 1 Sb s 3 0.238103 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.271143D-01 - MO Center= 2.5D-15, 1.5D-15, 2.4D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.817465 1 Sb py 14 -0.409220 1 Sb py - 20 -0.294951 1 Sb py 18 0.185834 1 Sb pz - 11 0.183532 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-1.271143D-01 - MO Center= 5.1D-16, -5.7D-15, 2.1D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.670765 1 Sb px 18 -0.505257 1 Sb pz - 13 -0.335783 1 Sb px 15 0.252930 1 Sb pz - 19 -0.242020 1 Sb px 21 0.182302 1 Sb pz - 10 0.150596 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-1.271143D-01 - MO Center= -3.6D-15, 4.5D-15, 1.1D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.646813 1 Sb pz 16 0.502850 1 Sb px - 15 -0.323792 1 Sb pz 13 -0.251725 1 Sb px - 21 -0.233377 1 Sb pz 17 -0.192253 1 Sb py - 19 -0.181434 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.161180D-01 - MO Center= 8.6D-13, 6.5D-13, -2.0D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.967468 1 Sb s 5 -1.874698 1 Sb s - 34 -1.221653 1 Sb dxx 37 -1.221653 1 Sb dyy - 39 -1.221653 1 Sb dzz 28 -0.517749 1 Sb dxx - 31 -0.517749 1 Sb dyy 33 -0.517749 1 Sb dzz - 4 -0.467628 1 Sb s 3 -0.343787 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.505043D-01 - MO Center= -9.2D-13, -9.4D-14, 3.9D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.329160 1 Sb px 16 1.224151 1 Sb px - 13 -0.413235 1 Sb px 10 0.177832 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.505043D-01 - MO Center= 3.7D-15, -5.5D-14, -1.1D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.182014 1 Sb pz 18 1.088629 1 Sb pz - 20 0.623496 1 Sb py 17 0.574237 1 Sb py - 15 -0.367487 1 Sb pz 14 -0.193844 1 Sb py - 12 0.158145 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.505043D-01 - MO Center= 4.5D-14, -4.9D-13, 2.6D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.174924 1 Sb py 17 1.082100 1 Sb py - 21 -0.621684 1 Sb pz 18 -0.572568 1 Sb pz - 14 -0.365283 1 Sb py 15 0.193281 1 Sb pz - 11 0.157197 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 2.674645D-01 - MO Center= 4.3D-15, -1.2D-15, -4.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.765574 1 Sb dxz 30 -0.544891 1 Sb dxz - 38 -0.276221 1 Sb dyz 35 0.248018 1 Sb dxy - 24 0.181411 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 2.674645D-01 - MO Center= -9.9D-18, 1.6D-15, 1.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.763946 1 Sb dyz 32 -0.544389 1 Sb dyz - 36 0.309456 1 Sb dxz 35 -0.195535 1 Sb dxy - 26 0.181244 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.674645D-01 - MO Center= 1.2D-15, 2.8D-15, 7.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.923759 1 Sb dyy 35 0.832583 1 Sb dxy - 39 -0.508113 1 Sb dzz 34 -0.415646 1 Sb dxx - 31 -0.285091 1 Sb dyy 29 -0.256952 1 Sb dxy - 33 0.156814 1 Sb dzz - - Vector 35 Occ=0.000000D+00 E= 2.674645D-01 - MO Center= 1.2D-14, -1.8D-15, -2.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.555880 1 Sb dxy 29 -0.480176 1 Sb dxy - 37 -0.476557 1 Sb dyy 34 0.345678 1 Sb dxx - 38 0.257886 1 Sb dyz 36 -0.220161 1 Sb dxz - 23 0.159866 1 Sb dxy - - Vector 36 Occ=0.000000D+00 E= 2.674645D-01 - MO Center= -3.7D-15, 2.4D-16, -4.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.898548 1 Sb dzz 34 0.891540 1 Sb dxx - 33 0.277310 1 Sb dzz 28 -0.275147 1 Sb dxx - 35 -0.222470 1 Sb dxy - - Vector 37 Occ=0.000000D+00 E= 7.525843D-01 - MO Center= -6.8D-15, -7.0D-15, 1.4D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.795523 1 Sb s 34 -2.593444 1 Sb dxx - 37 -2.593444 1 Sb dyy 39 -2.593444 1 Sb dzz - 28 -0.966917 1 Sb dxx 31 -0.966917 1 Sb dyy - 33 -0.966917 1 Sb dzz 5 0.657312 1 Sb s - 4 -0.384002 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 3 5 6 9 7 8 11 - overlap 1.000 1.000 0.662 0.733 0.715 1.000 0.721 0.862 0.854 0.653 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 13 14 15 16 17 18 21 19 - overlap 0.902 0.745 0.805 0.804 1.000 0.971 0.991 0.980 0.841 0.907 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 25 26 27 28 30 31 - overlap 0.844 0.995 0.995 1.000 0.993 0.735 0.737 1.000 0.695 0.874 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 29 33 32 35 34 36 37 38 39 - overlap 0.686 0.987 0.983 0.858 0.823 0.898 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7507 (Exact = 3.7500) - - - Task times cpu: 18.5s wall: 18.5s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.28000000 Hartree-Fock Exchange - 1.00000000 M05 (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 2231.6 - Time prior to 1st pass: 2231.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.1421368776 -6.32D+03 1.66D-02 1.66D-01 2235.1 - 9.49D-03 1.57D-01 - d= 0,ls=0.0,diis 2 -6315.1569274495 -1.48D-02 3.66D-03 2.36D-03 2238.5 - 2.22D-03 1.47D-03 - d= 0,ls=0.0,diis 3 -6315.1578272886 -9.00D-04 1.22D-03 3.05D-04 2241.9 - 7.07D-04 2.76D-04 - d= 0,ls=0.0,diis 4 -6315.1579738160 -1.47D-04 8.39D-05 9.56D-07 2245.4 - 1.36D-04 9.02D-07 - d= 0,ls=0.0,diis 5 -6315.1579748281 -1.01D-06 1.02D-05 6.57D-09 2248.8 - 5.66D-05 5.10D-08 - d= 0,ls=0.0,diis 6 -6315.1579748861 -5.80D-08 2.35D-06 6.89D-10 2252.2 - 6.91D-06 5.97D-10 - - - Total DFT energy = -6315.157974886055 - One electron energy = -8692.369996715413 - Coulomb energy = 2543.289655740844 - Exchange-Corr. energy = -166.077633911486 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000066287 - - Total iterative time = 20.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.969900D+01 - MO Center= -2.6D-17, -1.3D-16, -4.4D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.891119 1 Sb dyy 27 -0.823004 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.366412D+00 - MO Center= -1.3D-16, -2.2D-15, 4.1D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.178772 1 Sb s 3 0.697892 1 Sb s - 2 -0.262245 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.895504D+00 - MO Center= 1.9D-16, -6.3D-16, 1.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.148843 1 Sb px 10 -0.678309 1 Sb px - 15 -0.236960 1 Sb pz 7 -0.198430 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.895504D+00 - MO Center= -1.5D-16, -8.1D-16, 3.9D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.144537 1 Sb pz 12 -0.675767 1 Sb pz - 13 0.234117 1 Sb px 9 -0.197686 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.895504D+00 - MO Center= 1.1D-16, 6.2D-16, 2.1D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.168051 1 Sb py 11 -0.689650 1 Sb py - 8 -0.201747 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.420618D+00 - MO Center= -6.1D-18, 5.2D-16, 4.7D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.830491 1 Sb dyz 26 -0.672236 1 Sb dyz - 29 0.198073 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.420618D+00 - MO Center= -2.0D-16, 5.1D-16, 5.3D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.827606 1 Sb dxy 23 -0.671176 1 Sb dxy - 32 -0.195349 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.420618D+00 - MO Center= 7.2D-16, 4.9D-17, -2.3D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.832487 1 Sb dxz 24 -0.672969 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.420618D+00 - MO Center= 7.0D-17, 4.4D-17, -2.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.057832 1 Sb dxx 33 -0.605085 1 Sb dzz - 31 -0.452746 1 Sb dyy 22 -0.388482 1 Sb dxx - 27 0.222214 1 Sb dzz 25 0.166268 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.420618D+00 - MO Center= 7.0D-18, 5.3D-16, -6.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.958780 1 Sb dyy 33 -0.874073 1 Sb dzz - 25 -0.352106 1 Sb dyy 27 0.320998 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-5.112726D-01 - MO Center= -1.0D-14, -2.0D-14, 3.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.679235 1 Sb s 4 0.442074 1 Sb s - 6 0.323425 1 Sb s 3 0.228535 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.302317D-01 - MO Center= -1.6D-14, 7.4D-14, 8.7D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.872842 1 Sb py 14 -0.431176 1 Sb py - 20 -0.232572 1 Sb py 16 0.200998 1 Sb px - 11 0.193704 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-2.302317D-01 - MO Center= 1.5D-14, -2.8D-14, -1.8D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.875696 1 Sb px 13 -0.432586 1 Sb px - 19 -0.233333 1 Sb px 17 -0.203493 1 Sb py - 10 0.194337 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-2.302317D-01 - MO Center= -8.1D-15, -4.5D-15, 1.3D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.895462 1 Sb pz 15 -0.442350 1 Sb pz - 21 -0.238600 1 Sb pz 12 0.198724 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.260306D-01 - MO Center= -2.8D-12, -7.5D-13, 2.1D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.226150 1 Sb s 5 -1.869285 1 Sb s - 34 -1.337565 1 Sb dxx 37 -1.337565 1 Sb dyy - 39 -1.337565 1 Sb dzz 28 -0.536108 1 Sb dxx - 31 -0.536108 1 Sb dyy 33 -0.536108 1 Sb dzz - 4 -0.441052 1 Sb s 3 -0.344783 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.417082D-01 - MO Center= 4.6D-14, 7.2D-13, 6.6D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.342089 1 Sb py 17 1.182950 1 Sb py - 14 -0.395042 1 Sb py 11 0.170143 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.417082D-01 - MO Center= 3.0D-13, -4.1D-14, 2.8D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.952379 1 Sb pz 19 0.945952 1 Sb px - 18 0.839450 1 Sb pz 16 0.833785 1 Sb px - 15 -0.280332 1 Sb pz 13 -0.278440 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.417082D-01 - MO Center= 2.5D-12, 6.7D-14, -2.4D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.959095 1 Sb px 21 -0.948926 1 Sb pz - 16 0.845370 1 Sb px 18 -0.836407 1 Sb pz - 13 -0.282309 1 Sb px 15 0.279315 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.374786D-01 - MO Center= -1.9D-15, 2.7D-14, -6.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.803817 1 Sb dxy 29 -0.575589 1 Sb dxy - 23 0.192787 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.374786D-01 - MO Center= -3.1D-15, -1.4D-15, 3.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.650611 1 Sb dxz 38 0.733465 1 Sb dyz - 30 -0.526702 1 Sb dxz 32 -0.234045 1 Sb dyz - 24 0.176412 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.374786D-01 - MO Center= -4.5D-15, 1.0D-14, -3.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.648389 1 Sb dyz 36 -0.732513 1 Sb dxz - 32 -0.525993 1 Sb dyz 30 0.233741 1 Sb dxz - 26 0.176175 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.374786D-01 - MO Center= -5.5D-15, -3.5D-14, 3.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.016135 1 Sb dyy 39 -0.711107 1 Sb dzz - 31 -0.324244 1 Sb dyy 34 -0.305028 1 Sb dxx - 33 0.226911 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 2.374786D-01 - MO Center= -2.8D-14, -1.0D-14, -9.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.997222 1 Sb dxx 39 -0.762777 1 Sb dzz - 28 -0.318209 1 Sb dxx 33 0.243398 1 Sb dzz - 37 -0.234446 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.772826D-01 - MO Center= -8.0D-15, -5.8D-15, 6.6D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.618889 1 Sb s 34 -2.563439 1 Sb dxx - 37 -2.563439 1 Sb dyy 39 -2.563439 1 Sb dzz - 28 -1.034841 1 Sb dxx 31 -1.034841 1 Sb dyy - 33 -1.034841 1 Sb dzz 5 0.857340 1 Sb s - 4 -0.502000 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.969689D+01 - MO Center= 1.2D-17, 2.6D-16, 8.6D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.993027 1 Sb dzz 22 -0.510589 1 Sb dxx - 25 -0.482438 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.358171D+00 - MO Center= -9.6D-17, -2.3D-15, 6.1D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.177958 1 Sb s 3 0.697117 1 Sb s - 2 -0.261838 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.887825D+00 - MO Center= -2.3D-16, -6.7D-16, -1.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.113567 1 Sb px 10 -0.657710 1 Sb px - 15 -0.327973 1 Sb pz 12 0.193712 1 Sb pz - 7 -0.192417 1 Sb px 14 0.157395 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.887825D+00 - MO Center= -1.2D-16, -8.1D-16, -1.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.124245 1 Sb pz 12 -0.664017 1 Sb pz - 13 0.328950 1 Sb px 9 -0.194262 1 Sb pz - 10 -0.194289 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.887825D+00 - MO Center= -3.8D-16, 8.4D-16, 1.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.160759 1 Sb py 11 -0.685583 1 Sb py - 8 -0.200571 1 Sb py 13 -0.155344 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.419600D+00 - MO Center= -1.6D-17, 6.5D-16, -1.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.675831 1 Sb dyz 29 -0.717343 1 Sb dxy - 26 -0.615331 1 Sb dyz 30 -0.274101 1 Sb dxz - 23 0.263394 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.419600D+00 - MO Center= -4.0D-17, -7.2D-17, 2.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.469348 1 Sb dxy 30 -1.010651 1 Sb dxz - 23 -0.539515 1 Sb dxy 32 0.463299 1 Sb dyz - 24 0.371091 1 Sb dxz 26 -0.170114 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.419600D+00 - MO Center= 1.1D-15, -6.6D-16, -1.9D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.488963 1 Sb dxz 29 0.821868 1 Sb dxy - 32 0.592894 1 Sb dyz 24 -0.546717 1 Sb dxz - 23 -0.301773 1 Sb dxy 26 -0.217699 1 Sb dyz - 31 0.197202 1 Sb dyy 28 -0.195637 1 Sb dxx - - Vector 22 Occ=1.000000D+00 E=-1.419600D+00 - MO Center= -2.0D-17, 2.5D-16, -4.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.044522 1 Sb dxx 33 -0.585904 1 Sb dzz - 31 -0.458618 1 Sb dyy 22 -0.383527 1 Sb dxx - 30 0.241265 1 Sb dxz 27 0.215132 1 Sb dzz - 29 0.182183 1 Sb dxy 25 0.168395 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.419600D+00 - MO Center= -5.9D-17, 9.9D-16, 4.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.939531 1 Sb dyy 33 -0.888515 1 Sb dzz - 25 -0.344977 1 Sb dyy 27 0.326245 1 Sb dzz - 30 -0.162985 1 Sb dxz - - Vector 24 Occ=1.000000D+00 E=-4.576948D-01 - MO Center= 6.5D-15, -3.9D-14, 4.4D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.647019 1 Sb s 4 0.534889 1 Sb s - 6 0.315931 1 Sb s 3 0.238362 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.299665D-01 - MO Center= -9.1D-15, -1.8D-14, -4.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.789668 1 Sb px 13 -0.397156 1 Sb px - 18 0.353634 1 Sb pz 19 -0.252766 1 Sb px - 10 0.178913 1 Sb px 15 -0.177857 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-1.299665D-01 - MO Center= -7.3D-16, -2.3D-14, 7.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.737991 1 Sb pz 15 -0.371165 1 Sb pz - 16 -0.341847 1 Sb px 17 0.296742 1 Sb py - 21 -0.236224 1 Sb pz 13 0.171928 1 Sb px - 12 0.167204 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-1.299665D-01 - MO Center= -3.4D-15, 1.2D-14, -8.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.812759 1 Sb py 14 -0.408769 1 Sb py - 18 -0.282591 1 Sb pz 20 -0.260157 1 Sb py - 11 0.184144 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.716713D-01 - MO Center= 1.6D-13, -3.8D-13, -7.1D-14, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.387112 1 Sb s 5 -2.020531 1 Sb s - 34 -0.957364 1 Sb dxx 37 -0.957364 1 Sb dyy - 39 -0.957364 1 Sb dzz 3 -0.337003 1 Sb s - 28 -0.325430 1 Sb dxx 31 -0.325430 1 Sb dyy - 33 -0.325430 1 Sb dzz 4 -0.251496 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.110617D-01 - MO Center= -1.6D-13, 4.3D-13, 8.3D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.252485 1 Sb py 17 1.132859 1 Sb py - 19 -0.469187 1 Sb px 16 -0.424375 1 Sb px - 14 -0.384245 1 Sb py 11 0.166043 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.110617D-01 - MO Center= -4.9D-14, 1.0D-14, -1.7D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.216367 1 Sb px 16 1.100191 1 Sb px - 20 0.482578 1 Sb py 17 0.436487 1 Sb py - 13 -0.373165 1 Sb px 21 -0.298620 1 Sb pz - 18 -0.270099 1 Sb pz 10 0.161255 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.110617D-01 - MO Center= 4.5D-14, 3.9D-15, -2.8D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.303718 1 Sb pz 18 1.179199 1 Sb pz - 15 -0.399963 1 Sb pz 19 0.319247 1 Sb px - 16 0.288756 1 Sb px 12 0.172835 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.403941D-01 - MO Center= 2.9D-14, -6.4D-15, 2.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.729613 1 Sb dxz 30 -0.546189 1 Sb dxz - 35 -0.520583 1 Sb dxy 24 0.182724 1 Sb dxz - 29 0.164393 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.403941D-01 - MO Center= -1.1D-14, 1.6D-14, 3.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.383687 1 Sb dyz 35 -1.115109 1 Sb dxy - 32 -0.436950 1 Sb dyz 29 0.352137 1 Sb dxy - 36 -0.323588 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.403941D-01 - MO Center= 1.7D-14, -1.2D-14, 1.3D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.322227 1 Sb dxy 38 1.161010 1 Sb dyz - 29 -0.417542 1 Sb dxy 36 0.408068 1 Sb dxz - 32 -0.366632 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.403941D-01 - MO Center= -3.5D-14, -1.5D-15, 7.7D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.023345 1 Sb dxx 37 -0.685640 1 Sb dyy - 39 -0.337705 1 Sb dzz 28 -0.323159 1 Sb dxx - 31 0.216516 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 2.403941D-01 - MO Center= 1.4D-14, 9.0D-15, 4.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.986681 1 Sb dzz 37 -0.785800 1 Sb dyy - 33 -0.311581 1 Sb dzz 31 0.248145 1 Sb dyy - 34 -0.200882 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.726671D-01 - MO Center= 2.9D-16, 2.8D-15, -6.4D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.278107 1 Sb s 34 -2.727142 1 Sb dxx - 37 -2.727142 1 Sb dyy 39 -2.727142 1 Sb dzz - 28 -1.117014 1 Sb dxx 31 -1.117014 1 Sb dyy - 33 -1.117014 1 Sb dzz 5 0.611058 1 Sb s - 4 -0.592614 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 8 9 7 11 - overlap 1.000 1.000 0.964 0.783 0.817 1.000 0.757 0.965 0.740 0.803 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 10 13 14 15 16 17 18 19 20 - overlap 0.712 0.700 0.809 0.820 1.000 0.985 0.991 0.984 0.865 0.731 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 27 25 26 28 29 31 - overlap 0.804 0.988 0.995 1.000 0.906 0.889 0.837 0.991 0.914 0.852 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 34 32 33 36 35 37 38 39 - overlap 0.807 0.757 0.872 0.804 0.882 0.882 0.991 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7502 (Exact = 3.7500) - - - Task times cpu: 22.5s wall: 22.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.56000000 Hartree-Fock Exchange - 1.00000000 M05-2X (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 2254.2 - Time prior to 1st pass: 2254.2 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.3250591281 -6.32D+03 1.63D-02 2.31D+00 2257.6 - 9.16D-03 2.29D+00 - d= 0,ls=0.0,diis 2 -6315.3547468337 -2.97D-02 2.45D-03 1.42D-03 2261.1 - 4.78D-03 1.26D-03 - d= 0,ls=0.0,diis 3 -6315.3559398506 -1.19D-03 8.69D-04 9.39D-05 2264.5 - 1.01D-03 7.35D-05 - d= 0,ls=0.0,diis 4 -6315.3560102563 -7.04D-05 1.93D-04 5.13D-06 2267.9 - 4.92D-04 6.07D-06 - d= 0,ls=0.0,diis 5 -6315.3560152987 -5.04D-06 7.40D-06 1.11D-08 2271.3 - 1.52D-05 4.57D-09 - d= 0,ls=0.0,diis 6 -6315.3560153056 -6.95D-09 1.53D-06 1.74D-10 2274.8 - 2.29D-06 3.91D-11 - - - Total DFT energy = -6315.356015305646 - One electron energy = -8692.306672203949 - Coulomb energy = 2543.192482979014 - Exchange-Corr. energy = -166.241826080711 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000047388 - - Total iterative time = 20.6s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.012400D+01 - MO Center= -4.4D-16, -5.0D-17, 2.7D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.981022 1 Sb dxx 25 -0.587954 1 Sb dyy - 27 -0.393068 1 Sb dzz 24 -0.155643 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-5.510663D+00 - MO Center= 2.7D-16, 1.0D-17, 1.8D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.173953 1 Sb s 3 0.703003 1 Sb s - 2 -0.263535 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.046208D+00 - MO Center= 1.9D-16, 3.6D-16, -1.6D-18, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.143827 1 Sb py 11 -0.677420 1 Sb py - 8 -0.198501 1 Sb py 15 0.197732 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.046208D+00 - MO Center= -4.0D-17, -1.2D-16, 9.7D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.066277 1 Sb pz 12 -0.631492 1 Sb pz - 13 0.463827 1 Sb px 10 -0.274697 1 Sb px - 9 -0.185043 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.046208D+00 - MO Center= -4.1D-17, 2.0D-16, 2.7D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.064097 1 Sb px 10 -0.630201 1 Sb px - 15 -0.438131 1 Sb pz 12 0.259478 1 Sb pz - 14 0.209144 1 Sb py 7 -0.184664 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.526271D+00 - MO Center= 1.1D-16, -2.7D-16, -1.6D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.832090 1 Sb dxy 23 -0.670997 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.526271D+00 - MO Center= -5.5D-18, -9.8D-17, 8.3D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.970853 1 Sb dzz 31 -0.856087 1 Sb dyy - 27 -0.355572 1 Sb dzz 25 0.313539 1 Sb dyy - - Vector 21 Occ=1.000000D+00 E=-1.526271D+00 - MO Center= 2.3D-17, 1.4D-16, 1.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.816755 1 Sb dyz 26 -0.665381 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.526271D+00 - MO Center= -3.3D-16, 2.0D-18, -2.7D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.944588 1 Sb dxz 28 0.902632 1 Sb dxx - 31 -0.527755 1 Sb dyy 33 -0.374876 1 Sb dzz - 24 -0.345952 1 Sb dxz 22 -0.330586 1 Sb dxx - 25 0.193289 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.526271D+00 - MO Center= -9.9D-18, 2.0D-17, -2.1D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.574122 1 Sb dxz 24 -0.576517 1 Sb dxz - 28 -0.530998 1 Sb dxx 31 0.330415 1 Sb dyy - 32 0.203370 1 Sb dyz 33 0.200583 1 Sb dzz - 22 0.194476 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-6.033968D-01 - MO Center= 6.9D-17, 6.3D-15, 4.2D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.672213 1 Sb s 4 0.492051 1 Sb s - 6 0.379733 1 Sb s 3 0.240675 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.879213D-01 - MO Center= 5.4D-15, -8.3D-15, 1.0D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.899193 1 Sb py 14 -0.444770 1 Sb py - 18 -0.232279 1 Sb pz 11 0.200755 1 Sb py - 20 -0.195529 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-2.879213D-01 - MO Center= -1.1D-14, 2.3D-15, -2.8D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.893802 1 Sb pz 15 -0.442103 1 Sb pz - 17 0.219346 1 Sb py 12 0.199551 1 Sb pz - 21 -0.194356 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-2.879213D-01 - MO Center= -7.8D-15, -4.1D-15, -4.9D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.917494 1 Sb px 13 -0.453822 1 Sb px - 10 0.204841 1 Sb px 19 -0.199508 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.546674D-01 - MO Center= -2.7D-14, 4.4D-14, 1.9D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.874229 1 Sb s 5 -1.926848 1 Sb s - 34 -1.176993 1 Sb dxx 37 -1.176993 1 Sb dyy - 39 -1.176993 1 Sb dzz 28 -0.459396 1 Sb dxx - 31 -0.459396 1 Sb dyy 33 -0.459396 1 Sb dzz - 4 -0.387477 1 Sb s 3 -0.347122 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.858625D-01 - MO Center= 8.0D-14, -1.9D-14, 1.5D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.170696 1 Sb py 17 1.005622 1 Sb py - 19 0.502675 1 Sb px 21 0.462778 1 Sb pz - 16 0.431796 1 Sb px 18 0.397524 1 Sb pz - 14 -0.335708 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.858625D-01 - MO Center= 2.6D-14, 6.5D-14, 6.9D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.848842 1 Sb px 21 0.806276 1 Sb pz - 16 0.729151 1 Sb px 18 0.692587 1 Sb pz - 20 -0.683199 1 Sb py 17 -0.586865 1 Sb py - 13 -0.243413 1 Sb px 15 -0.231207 1 Sb pz - 14 0.195914 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.858625D-01 - MO Center= 3.3D-15, 3.7D-14, -1.1D-15, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -0.986473 1 Sb pz 19 0.929602 1 Sb px - 18 -0.847376 1 Sb pz 16 0.798523 1 Sb px - 15 0.282881 1 Sb pz 13 -0.266572 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.624002D-01 - MO Center= -4.6D-14, -1.3D-13, -8.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.504562 1 Sb dxy 36 0.998154 1 Sb dxz - 29 -0.487082 1 Sb dxy 30 -0.323139 1 Sb dxz - 23 0.162990 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.624002D-01 - MO Center= -4.2D-15, 6.4D-16, -8.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.313505 1 Sb dxz 35 -0.896616 1 Sb dxy - 38 0.856021 1 Sb dyz 30 -0.425230 1 Sb dxz - 29 0.290268 1 Sb dxy 32 -0.277126 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.624002D-01 - MO Center= -6.9D-16, 2.1D-15, -2.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.589733 1 Sb dyz 36 -0.735106 1 Sb dxz - 32 -0.514655 1 Sb dyz 35 0.440858 1 Sb dxy - 30 0.237981 1 Sb dxz 26 0.172216 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.624002D-01 - MO Center= -2.9D-14, 4.6D-16, 1.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.943134 1 Sb dxx 37 -0.856754 1 Sb dyy - 28 -0.305327 1 Sb dxx 31 0.277363 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 2.624002D-01 - MO Center= 6.3D-15, -7.4D-16, -5.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.039167 1 Sb dzz 37 -0.594390 1 Sb dyy - 34 -0.444776 1 Sb dxx 33 -0.336416 1 Sb dzz - 31 0.192426 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 8.019681D-01 - MO Center= 3.7D-15, 2.8D-15, 6.3D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.917241 1 Sb s 34 -2.640508 1 Sb dxx - 37 -2.640508 1 Sb dyy 39 -2.640508 1 Sb dzz - 28 -1.067677 1 Sb dxx 31 -1.067677 1 Sb dyy - 33 -1.067677 1 Sb dzz 5 0.736767 1 Sb s - 4 -0.534442 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.012122D+01 - MO Center= 7.6D-17, 4.2D-17, 7.0D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.977370 1 Sb dzz 22 -0.585374 1 Sb dxx - 25 -0.391996 1 Sb dyy 24 0.165667 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-5.500707D+00 - MO Center= 1.5D-16, 1.1D-16, 2.5D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.167173 1 Sb s 3 0.702791 1 Sb s - 2 -0.263464 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.034821D+00 - MO Center= -2.1D-16, 5.7D-16, 5.0D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.060995 1 Sb py 11 -0.628288 1 Sb py - 13 0.378224 1 Sb px 15 0.318195 1 Sb pz - 10 -0.223972 1 Sb px 12 -0.188425 1 Sb pz - 8 -0.184107 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.034821D+00 - MO Center= -1.5D-16, 4.5D-17, -6.5D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.093647 1 Sb px 10 -0.647624 1 Sb px - 14 -0.411046 1 Sb py 11 0.243409 1 Sb py - 7 -0.189773 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.034821D+00 - MO Center= -7.7D-17, 2.5D-16, 9.4D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.124177 1 Sb pz 12 -0.665703 1 Sb pz - 14 -0.274486 1 Sb py 9 -0.195070 1 Sb pz - 13 -0.175767 1 Sb px 11 0.162542 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.514310D+00 - MO Center= -1.7D-16, -6.1D-16, -2.9D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.928876 1 Sb dzz 31 -0.807164 1 Sb dyy - 32 0.420104 1 Sb dyz 27 -0.340048 1 Sb dzz - 30 0.333815 1 Sb dxz 25 0.295491 1 Sb dyy - 29 -0.247855 1 Sb dxy 26 -0.153794 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.514310D+00 - MO Center= 6.0D-17, -3.3D-16, 1.1D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.570444 1 Sb dxy 32 -0.614390 1 Sb dyz - 23 -0.574917 1 Sb dxy 30 -0.572627 1 Sb dxz - 33 0.272294 1 Sb dzz 26 0.224919 1 Sb dyz - 24 0.209631 1 Sb dxz 31 -0.194298 1 Sb dyy - - Vector 21 Occ=1.000000D+00 E=-1.514310D+00 - MO Center= 3.9D-16, -1.9D-16, -2.2D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.055812 1 Sb dxx 31 -0.646861 1 Sb dyy - 33 -0.408951 1 Sb dzz 22 -0.386518 1 Sb dxx - 25 0.236807 1 Sb dyy - - Vector 22 Occ=1.000000D+00 E=-1.514310D+00 - MO Center= -1.9D-16, -1.3D-16, -3.8D-18, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.218989 1 Sb dxz 32 0.974339 1 Sb dyz - 29 0.927122 1 Sb dxy 24 -0.446255 1 Sb dxz - 26 -0.356692 1 Sb dyz 23 -0.339406 1 Sb dxy - 33 -0.173913 1 Sb dzz 31 0.161227 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.514310D+00 - MO Center= 1.9D-17, -5.4D-17, -1.9D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.379971 1 Sb dyz 30 -1.217184 1 Sb dxz - 26 -0.505188 1 Sb dyz 24 0.445594 1 Sb dxz - - Vector 24 Occ=1.000000D+00 E=-4.640086D-01 - MO Center= 2.8D-16, 1.8D-15, 4.3D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.738196 1 Sb s 4 0.557953 1 Sb s - 5 0.481314 1 Sb s 3 0.220959 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-9.334873D-02 - MO Center= 4.9D-15, -8.1D-16, 1.9D-17, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.561357 1 Sb py 20 -0.468620 1 Sb py - 14 -0.316732 1 Sb py 18 0.226653 1 Sb pz - 21 -0.189210 1 Sb pz 16 -0.155454 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-9.334873D-02 - MO Center= 3.9D-15, 4.2D-15, 3.1D-15, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.580088 1 Sb pz 21 -0.484257 1 Sb pz - 15 -0.327301 1 Sb pz 17 -0.232648 1 Sb py - 20 0.194214 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-9.334873D-02 - MO Center= -4.1D-15, -5.5D-16, 1.5D-15, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.605361 1 Sb px 19 -0.505354 1 Sb px - 13 -0.341560 1 Sb px 10 0.155688 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.071925D-01 - MO Center= 2.3D-15, -1.3D-13, 3.5D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.083405 1 Sb s 5 -1.935520 1 Sb s - 34 -1.290073 1 Sb dxx 37 -1.290073 1 Sb dyy - 39 -1.290073 1 Sb dzz 28 -0.506363 1 Sb dxx - 31 -0.506363 1 Sb dyy 33 -0.506363 1 Sb dzz - 4 -0.451996 1 Sb s 3 -0.363566 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.185554D-01 - MO Center= -9.1D-15, 1.3D-13, -2.6D-14, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.323726 1 Sb py 20 1.239185 1 Sb py - 14 -0.476013 1 Sb py 18 -0.271910 1 Sb pz - 21 -0.254544 1 Sb pz 11 0.207722 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 2.185554D-01 - MO Center= 1.3D-14, -4.2D-17, -7.4D-15, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.189571 1 Sb px 19 1.113598 1 Sb px - 18 -0.643585 1 Sb pz 21 -0.602482 1 Sb pz - 13 -0.427771 1 Sb px 15 0.231434 1 Sb pz - 10 0.186670 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.185554D-01 - MO Center= 6.9D-16, 1.1D-15, -2.4D-15, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.159590 1 Sb pz 21 1.085531 1 Sb pz - 16 0.641175 1 Sb px 19 0.600225 1 Sb px - 15 -0.416990 1 Sb pz 17 0.277547 1 Sb py - 20 0.259821 1 Sb py 13 -0.230567 1 Sb px - 12 0.181966 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.218027D-01 - MO Center= -3.2D-15, -7.9D-15, -5.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.699023 1 Sb dyz 32 -0.528896 1 Sb dyz - 36 0.480022 1 Sb dxz 35 0.382082 1 Sb dxy - 26 0.176266 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 3.218027D-01 - MO Center= -4.3D-15, 2.1D-15, 1.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.679956 1 Sb dxy 29 -0.522961 1 Sb dxy - 38 -0.500918 1 Sb dyz 36 0.435792 1 Sb dxz - 23 0.174288 1 Sb dxy 32 0.155933 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 3.218027D-01 - MO Center= -3.3D-15, 1.5D-15, -5.5D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.686046 1 Sb dxz 35 -0.542998 1 Sb dxy - 30 -0.524857 1 Sb dxz 38 -0.354245 1 Sb dyz - 24 0.174920 1 Sb dxz 29 0.169032 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.218027D-01 - MO Center= 9.7D-16, -2.3D-15, -9.6D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.039363 1 Sb dxx 37 -0.594277 1 Sb dyy - 39 -0.445086 1 Sb dzz 28 -0.323548 1 Sb dxx - 31 0.184995 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 3.218027D-01 - MO Center= -1.3D-16, -2.9D-15, -3.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.943183 1 Sb dzz 37 -0.857047 1 Sb dyy - 33 -0.293607 1 Sb dzz 31 0.266794 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 8.428330D-01 - MO Center= -8.3D-16, -6.0D-15, 1.8D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.691806 1 Sb s 34 -2.581843 1 Sb dxx - 37 -2.581843 1 Sb dyy 39 -2.581843 1 Sb dzz - 28 -1.031751 1 Sb dxx 31 -1.031751 1 Sb dyy - 33 -1.031751 1 Sb dzz 5 0.805574 1 Sb s - 4 -0.491415 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 9 7 8 12 - overlap 1.000 1.000 0.906 0.724 0.767 1.000 0.766 0.898 0.863 0.784 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 14 11 13 15 16 18 17 20 19 - overlap 0.640 0.816 0.759 0.857 1.000 0.893 0.841 0.765 0.884 0.954 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 23 21 22 24 25 26 27 28 29 31 - overlap 0.778 0.846 0.631 0.997 0.773 0.778 0.962 0.996 0.732 0.682 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 33 34 32 35 36 37 38 39 - overlap 0.921 0.901 0.735 0.771 0.937 0.937 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7565 (Exact = 3.7500) - - - Task times cpu: 22.6s wall: 22.6s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.27000000 Hartree-Fock Exchange - 1.00000000 M06 (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 2276.7 - Time prior to 1st pass: 2276.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.0089224617 -6.32D+03 1.67D-02 2.31D-01 2280.3 - 1.22D-02 2.23D-01 - d= 0,ls=0.0,diis 2 -6315.0236456031 -1.47D-02 4.11D-03 2.37D-03 2283.9 - 2.58D-03 1.74D-03 - d= 0,ls=0.0,diis 3 -6315.0247258603 -1.08D-03 1.33D-03 4.21D-04 2287.5 - 8.83D-04 4.32D-04 - d= 0,ls=0.0,diis 4 -6315.0249494989 -2.24D-04 9.12D-05 3.26D-07 2291.0 - 1.57D-04 1.28D-06 - d= 0,ls=0.0,diis 5 -6315.0249507336 -1.23D-06 1.40D-05 7.01D-09 2294.6 - 5.76D-05 9.16D-08 - d= 0,ls=0.0,diis 6 -6315.0249508160 -8.24D-08 2.22D-06 8.87D-10 2298.2 - 3.38D-06 4.57D-10 - - - Total DFT energy = -6315.024950816043 - One electron energy = -8692.659722135699 - Coulomb energy = 2543.588247039864 - Exchange-Corr. energy = -165.953475720209 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000066601 - - Total iterative time = 21.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.971813D+01 - MO Center= -4.2D-16, -1.2D-16, 1.1D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.967122 1 Sb dxx 27 -0.518805 1 Sb dzz - 25 -0.448316 1 Sb dyy 24 0.344026 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-5.382183D+00 - MO Center= -7.6D-16, 3.6D-16, -4.9D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.193195 1 Sb s 3 0.697229 1 Sb s - 2 -0.263202 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.902432D+00 - MO Center= 8.6D-17, 2.0D-17, 2.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.829863 1 Sb pz 13 0.825543 1 Sb px - 12 -0.490421 1 Sb pz 10 -0.487868 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.902432D+00 - MO Center= 2.0D-16, 6.4D-16, -1.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.833287 1 Sb px 15 -0.819435 1 Sb pz - 10 -0.492445 1 Sb px 12 0.484259 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.902432D+00 - MO Center= -2.4D-16, -3.7D-17, -2.8D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.166116 1 Sb py 11 -0.689136 1 Sb py - 8 -0.201656 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.419519D+00 - MO Center= 2.8D-16, 6.1D-17, -1.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.979275 1 Sb dxx 31 -0.846600 1 Sb dyy - 22 -0.360469 1 Sb dxx 25 0.311631 1 Sb dyy - - Vector 20 Occ=1.000000D+00 E=-1.419519D+00 - MO Center= -2.9D-16, 4.2D-16, -7.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.758780 1 Sb dyz 26 -0.647402 1 Sb dyz - 29 0.419692 1 Sb dxy 30 -0.320843 1 Sb dxz - 23 -0.154487 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.419519D+00 - MO Center= 3.5D-16, -1.9D-17, -5.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.553480 1 Sb dxy 30 -0.836912 1 Sb dxz - 23 -0.571832 1 Sb dxy 32 -0.524027 1 Sb dyz - 24 0.308065 1 Sb dxz 26 0.192893 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.419519D+00 - MO Center= 4.1D-16, -1.1D-16, -2.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.608049 1 Sb dxz 29 0.891691 1 Sb dxy - 24 -0.591919 1 Sb dxz 23 -0.328229 1 Sb dxy - - Vector 23 Occ=1.000000D+00 E=-1.419519D+00 - MO Center= 6.6D-17, -4.6D-17, 3.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.051925 1 Sb dzz 31 -0.639087 1 Sb dyy - 28 -0.412838 1 Sb dxx 27 -0.387211 1 Sb dzz - 25 0.235246 1 Sb dyy 22 0.151965 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-5.059808D-01 - MO Center= -8.2D-15, 5.3D-15, -6.7D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.696046 1 Sb s 4 0.447000 1 Sb s - 6 0.376953 1 Sb s 3 0.229888 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.277869D-01 - MO Center= 5.8D-15, 9.0D-15, -3.9D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.881208 1 Sb pz 15 -0.435250 1 Sb pz - 21 -0.235494 1 Sb pz 12 0.195639 1 Sb pz - 17 0.157830 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-2.277869D-01 - MO Center= -1.2D-16, 8.7D-15, -4.9D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.893226 1 Sb px 13 -0.441186 1 Sb px - 19 -0.238705 1 Sb px 10 0.198307 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-2.277869D-01 - MO Center= -8.9D-16, -6.9D-15, 8.9D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.883625 1 Sb py 14 -0.436444 1 Sb py - 20 -0.236140 1 Sb py 11 0.196175 1 Sb py - 18 -0.152866 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.065932D-01 - MO Center= -5.5D-13, -5.7D-14, -2.8D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.091011 1 Sb s 5 -1.902067 1 Sb s - 34 -1.273097 1 Sb dxx 37 -1.273097 1 Sb dyy - 39 -1.273097 1 Sb dzz 28 -0.491740 1 Sb dxx - 31 -0.491740 1 Sb dyy 33 -0.491740 1 Sb dzz - 4 -0.389341 1 Sb s 3 -0.340383 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.276813D-01 - MO Center= 6.0D-16, 1.7D-15, 2.6D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.334538 1 Sb pz 18 1.176759 1 Sb pz - 15 -0.393393 1 Sb pz 20 0.196952 1 Sb py - 17 0.173667 1 Sb py 12 0.169593 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.276813D-01 - MO Center= 7.7D-14, 2.1D-13, -3.1D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.264758 1 Sb py 17 1.115230 1 Sb py - 19 0.435721 1 Sb px 16 0.384207 1 Sb px - 14 -0.372824 1 Sb py 21 -0.176741 1 Sb pz - 11 0.160726 1 Sb py 18 -0.155845 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.276813D-01 - MO Center= 5.0D-13, -1.6D-13, 4.3D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.276686 1 Sb px 16 1.125748 1 Sb px - 20 -0.426965 1 Sb py 13 -0.376340 1 Sb px - 17 -0.376487 1 Sb py 10 0.162242 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.269436D-01 - MO Center= 1.2D-15, -8.2D-16, 1.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.510183 1 Sb dyz 36 -0.960783 1 Sb dxz - 32 -0.482899 1 Sb dyz 30 0.307222 1 Sb dxz - 35 -0.242233 1 Sb dxy 26 0.162104 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.269436D-01 - MO Center= -4.9D-15, -1.1D-14, -2.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.756621 1 Sb dxy 29 -0.561701 1 Sb dxy - 38 0.386677 1 Sb dyz 23 0.188557 1 Sb dxy - 36 0.164909 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.269436D-01 - MO Center= -7.7D-15, -3.7D-15, -8.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.520386 1 Sb dxz 38 0.912150 1 Sb dyz - 30 -0.486162 1 Sb dxz 35 -0.343532 1 Sb dxy - 32 -0.291671 1 Sb dyz 24 0.163199 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.269436D-01 - MO Center= -1.0D-14, -2.1D-16, 4.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.041388 1 Sb dxx 39 -0.565795 1 Sb dzz - 37 -0.475593 1 Sb dyy 28 -0.332996 1 Sb dxx - 33 0.180920 1 Sb dzz 31 0.152077 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 2.269436D-01 - MO Center= 5.8D-17, -1.4D-15, 3.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.928021 1 Sb dyy 39 -0.875946 1 Sb dzz - 31 -0.296746 1 Sb dyy 33 0.280094 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.338216D-01 - MO Center= -9.8D-16, -5.3D-17, -2.2D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.742848 1 Sb s 34 -2.602654 1 Sb dxx - 37 -2.602654 1 Sb dyy 39 -2.602654 1 Sb dzz - 28 -1.073134 1 Sb dxx 31 -1.073134 1 Sb dyy - 33 -1.073134 1 Sb dzz 5 0.828897 1 Sb s - 4 -0.565299 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.971566D+01 - MO Center= 2.2D-16, -2.3D-16, -5.5D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.965087 1 Sb dxx 27 -0.599691 1 Sb dzz - 25 -0.365396 1 Sb dyy 24 -0.323540 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-5.374997D+00 - MO Center= -5.6D-16, 3.7D-16, -2.9D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.189021 1 Sb s 3 0.696275 1 Sb s - 2 -0.262934 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.894867D+00 - MO Center= -1.3D-15, 1.9D-16, -2.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.165110 1 Sb px 10 -0.688713 1 Sb px - 7 -0.201544 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.894867D+00 - MO Center= -1.7D-16, 5.5D-18, 6.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.168231 1 Sb pz 12 -0.690558 1 Sb pz - 9 -0.202084 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.894867D+00 - MO Center= -2.0D-16, -5.9D-16, -3.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.161848 1 Sb py 11 -0.686784 1 Sb py - 8 -0.200979 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.412319D+00 - MO Center= 5.1D-16, 5.5D-16, -1.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.876671 1 Sb dxx 31 -0.832730 1 Sb dyy - 32 0.673032 1 Sb dyz 22 -0.322640 1 Sb dxx - 25 0.306469 1 Sb dyy 26 -0.247695 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.412319D+00 - MO Center= 2.1D-16, -3.7D-17, 6.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.685474 1 Sb dyz 26 -0.620304 1 Sb dyz - 28 -0.352699 1 Sb dxx 29 0.322432 1 Sb dxy - 31 0.319133 1 Sb dyy - - Vector 21 Occ=1.000000D+00 E=-1.412319D+00 - MO Center= 1.7D-16, 3.8D-16, -2.1D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.800673 1 Sb dxy 23 -0.662700 1 Sb dxy - 32 -0.316509 1 Sb dyz 30 0.222928 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.412319D+00 - MO Center= 6.5D-16, 4.8D-17, 4.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.825356 1 Sb dxz 24 -0.671784 1 Sb dxz - 29 -0.218965 1 Sb dxy - - Vector 23 Occ=1.000000D+00 E=-1.412319D+00 - MO Center= 4.9D-16, -6.9D-17, -3.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.062569 1 Sb dzz 31 -0.575117 1 Sb dyy - 28 -0.487453 1 Sb dxx 27 -0.391056 1 Sb dzz - 25 0.211660 1 Sb dyy 22 0.179397 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.472816D-01 - MO Center= -1.1D-14, 4.8D-15, -5.4D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.638535 1 Sb s 4 0.551133 1 Sb s - 6 0.279493 1 Sb s 3 0.237805 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.230964D-01 - MO Center= -7.8D-15, -7.9D-16, 6.6D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.828671 1 Sb pz 15 -0.418582 1 Sb pz - 21 -0.288688 1 Sb pz 12 0.188665 1 Sb pz - 16 -0.183790 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-1.230964D-01 - MO Center= -7.9D-15, 4.1D-15, -3.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.807659 1 Sb px 13 -0.407968 1 Sb px - 19 -0.281368 1 Sb px 17 0.188514 1 Sb py - 10 0.183881 1 Sb px 18 0.180763 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-1.230964D-01 - MO Center= -2.7D-14, -2.1D-14, -2.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.827610 1 Sb py 14 -0.418045 1 Sb py - 20 -0.288318 1 Sb py 11 0.188423 1 Sb py - 16 -0.185564 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.754487D-01 - MO Center= 6.4D-14, 2.9D-13, 2.2D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.700432 1 Sb s 5 -1.941859 1 Sb s - 34 -1.100223 1 Sb dxx 37 -1.100223 1 Sb dyy - 39 -1.100223 1 Sb dzz 28 -0.433737 1 Sb dxx - 31 -0.433737 1 Sb dyy 33 -0.433737 1 Sb dzz - 4 -0.379202 1 Sb s 3 -0.343930 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.940182D-01 - MO Center= -7.9D-14, 2.2D-13, -2.2D-12, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.332131 1 Sb pz 18 1.220309 1 Sb pz - 15 -0.415218 1 Sb pz 12 0.179548 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.940182D-01 - MO Center= 4.9D-14, 3.8D-15, -2.5D-15, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.335701 1 Sb px 16 1.223579 1 Sb px - 13 -0.416331 1 Sb px 10 0.180029 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.940182D-01 - MO Center= 1.5D-14, -4.5D-13, -3.1D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.333212 1 Sb py 17 1.221299 1 Sb py - 14 -0.415555 1 Sb py 11 0.179693 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 2.461598D-01 - MO Center= 1.0D-14, -6.3D-15, 3.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.727820 1 Sb dxy 29 -0.544407 1 Sb dxy - 38 0.399765 1 Sb dyz 36 -0.342205 1 Sb dxz - 23 0.182464 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.461598D-01 - MO Center= 1.7D-14, -3.2D-14, -1.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.587477 1 Sb dyz 36 -0.696592 1 Sb dxz - 35 -0.504515 1 Sb dxy 32 -0.500187 1 Sb dyz - 30 0.219484 1 Sb dxz 26 0.167643 1 Sb dyz - 29 0.158964 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.461598D-01 - MO Center= -2.4D-14, -1.0D-14, 1.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.624795 1 Sb dxz 38 0.763330 1 Sb dyz - 30 -0.511946 1 Sb dxz 32 -0.240513 1 Sb dyz - 24 0.171584 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.461598D-01 - MO Center= 1.9D-15, -1.5D-14, 4.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.996389 1 Sb dyy 39 -0.758497 1 Sb dzz - 31 -0.313945 1 Sb dyy 33 0.238990 1 Sb dzz - 34 -0.237892 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.461598D-01 - MO Center= 5.5D-15, 2.2D-14, 1.1D-13, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.012907 1 Sb dxx 39 -0.715683 1 Sb dzz - 28 -0.319150 1 Sb dxx 37 -0.297224 1 Sb dyy - 33 0.225500 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.289552D-01 - MO Center= -4.3D-15, -7.3D-15, -6.2D-14, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.087230 1 Sb s 34 -2.687932 1 Sb dxx - 37 -2.687932 1 Sb dyy 39 -2.687932 1 Sb dzz - 28 -1.120372 1 Sb dxx 31 -1.120372 1 Sb dyy - 33 -1.120372 1 Sb dzz 5 0.720359 1 Sb s - 4 -0.612475 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 8 9 7 11 - overlap 1.000 1.000 0.914 0.795 0.842 1.000 0.842 0.937 0.785 0.885 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 10 12 14 15 16 17 18 19 20 - overlap 0.665 0.667 0.958 0.918 1.000 0.711 0.715 0.995 0.931 0.920 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 31 - overlap 0.817 0.807 0.992 1.000 0.974 0.955 0.950 0.998 0.971 0.912 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 33 32 34 36 35 37 38 39 - overlap 0.929 0.977 0.960 0.956 0.982 0.982 0.998 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7503 (Exact = 3.7500) - - - Task times cpu: 23.4s wall: 23.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M06-L (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 2300.1 - Time prior to 1st pass: 2300.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.0177782533 -6.32D+03 1.65D-02 2.69D-01 2303.7 - 7.92D-03 2.65D-01 - d= 0,ls=0.0,diis 2 -6315.0322132844 -1.44D-02 3.86D-03 2.50D-03 2307.3 - 4.09D-03 2.22D-03 - d= 0,ls=0.0,diis 3 -6315.0334550584 -1.24D-03 1.47D-03 6.35D-04 2310.8 - 1.32D-03 7.78D-04 - d= 0,ls=0.0,diis 4 -6315.0338340874 -3.79D-04 1.76D-04 8.52D-07 2314.4 - 7.74D-04 4.28D-06 - d= 0,ls=0.0,diis 5 -6315.0338397619 -5.67D-06 2.49D-05 1.79D-08 2318.0 - 2.01D-04 1.83D-07 - d= 0,ls=0.0,diis 6 -6315.0338399831 -2.21D-07 3.86D-06 1.75D-09 2321.5 - 5.69D-06 1.67D-09 - - - Total DFT energy = -6315.033839983147 - One electron energy = -8692.531238346406 - Coulomb energy = 2543.464349188044 - Exchange-Corr. energy = -165.966950824785 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000061064 - - Total iterative time = 21.4s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.944073D+01 - MO Center= 2.6D-16, -3.8D-16, -3.9D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.908232 1 Sb dyy 22 -0.799766 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.268261D+00 - MO Center= -2.5D-15, 3.5D-15, -6.5D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.185634 1 Sb s 3 0.690793 1 Sb s - 2 -0.263610 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.797886D+00 - MO Center= 8.7D-16, 8.7D-16, -1.4D-15, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.983160 1 Sb px 10 -0.581382 1 Sb px - 15 -0.495021 1 Sb pz 14 -0.401912 1 Sb py - 12 0.292726 1 Sb pz 11 0.237667 1 Sb py - 7 -0.170215 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.797886D+00 - MO Center= -5.1D-16, 1.7D-15, -3.9D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.952821 1 Sb pz 13 0.606986 1 Sb px - 12 -0.563442 1 Sb pz 10 -0.358936 1 Sb px - 14 0.311258 1 Sb py 11 -0.184059 1 Sb py - 9 -0.164962 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.797886D+00 - MO Center= -1.2D-15, -3.4D-16, 9.4D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.055826 1 Sb py 11 -0.624352 1 Sb py - 15 -0.469327 1 Sb pz 12 0.277532 1 Sb pz - 13 0.195311 1 Sb px 8 -0.182796 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.346843D+00 - MO Center= 4.6D-16, -7.8D-16, -1.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.659338 1 Sb dyz 30 -0.782213 1 Sb dxz - 26 -0.612919 1 Sb dyz 24 0.288931 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.346843D+00 - MO Center= 1.1D-16, 9.9D-18, 2.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.634868 1 Sb dxz 32 0.792185 1 Sb dyz - 24 -0.603880 1 Sb dxz 26 -0.292614 1 Sb dyz - 29 -0.284958 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.346843D+00 - MO Center= 1.4D-16, -9.1D-16, -1.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.812342 1 Sb dxy 23 -0.669435 1 Sb dxy - 30 0.310881 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.346843D+00 - MO Center= 2.9D-16, 2.1D-17, 2.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.036145 1 Sb dxx 33 -0.718520 1 Sb dzz - 22 -0.382727 1 Sb dxx 31 -0.317625 1 Sb dyy - 27 0.265404 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.346843D+00 - MO Center= 4.9D-17, -5.5D-16, 7.8D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.012915 1 Sb dyy 33 -0.781533 1 Sb dzz - 25 -0.374146 1 Sb dyy 27 0.288679 1 Sb dzz - 28 -0.231382 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.646333D-01 - MO Center= -3.9D-14, 7.1D-14, -1.7D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.667503 1 Sb s 4 0.504248 1 Sb s - 6 0.400753 1 Sb s 3 0.232599 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.975114D-01 - MO Center= -2.2D-14, -1.1D-15, 3.2D-14, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.703979 1 Sb pz 17 -0.567022 1 Sb py - 15 -0.348282 1 Sb pz 14 0.280524 1 Sb py - 21 -0.178341 1 Sb pz 12 0.156755 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-1.975114D-01 - MO Center= 1.9D-14, -1.7D-14, -3.8D-14, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.607203 1 Sb px 17 -0.558655 1 Sb py - 18 -0.378408 1 Sb pz 13 -0.300403 1 Sb px - 14 0.276385 1 Sb py 15 0.187211 1 Sb pz - 19 -0.153825 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-1.975114D-01 - MO Center= -2.4D-14, 3.3D-14, -1.1D-14, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.669630 1 Sb px 17 0.436320 1 Sb py - 18 0.430353 1 Sb pz 13 -0.331288 1 Sb px - 14 -0.215862 1 Sb py 15 -0.212910 1 Sb pz - 19 -0.169640 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.083206D-01 - MO Center= -4.0D-13, 4.6D-13, -8.7D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.635108 1 Sb s 5 -1.972726 1 Sb s - 34 -1.068536 1 Sb dxx 37 -1.068536 1 Sb dyy - 39 -1.068536 1 Sb dzz 28 -0.394963 1 Sb dxx - 31 -0.394963 1 Sb dyy 33 -0.394963 1 Sb dzz - 3 -0.338545 1 Sb s 4 -0.322116 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.579025D-01 - MO Center= 2.5D-13, -8.0D-14, 9.8D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.309063 1 Sb pz 18 1.146160 1 Sb pz - 15 -0.383402 1 Sb pz 19 0.315538 1 Sb px - 16 0.276272 1 Sb px 12 0.165428 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.579025D-01 - MO Center= 2.8D-13, -2.5D-13, -8.5D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -0.938870 1 Sb py 19 0.923442 1 Sb px - 17 -0.822035 1 Sb py 16 0.808527 1 Sb px - 21 -0.302148 1 Sb pz 14 0.274979 1 Sb py - 13 -0.270461 1 Sb px 18 -0.264548 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.579025D-01 - MO Center= -7.1D-14, -1.2D-13, 1.5D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.965263 1 Sb py 19 0.934455 1 Sb px - 17 0.845144 1 Sb py 16 0.818169 1 Sb px - 14 -0.282709 1 Sb py 13 -0.273686 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.100363D-01 - MO Center= -5.5D-16, -2.3D-14, 1.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.657453 1 Sb dyz 32 -0.536530 1 Sb dyz - 35 -0.533061 1 Sb dxy 37 -0.252861 1 Sb dyy - 39 0.208069 1 Sb dzz 26 0.180761 1 Sb dyz - 29 0.172556 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.100363D-01 - MO Center= -2.4D-14, -1.6D-14, -2.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.584915 1 Sb dxz 35 0.558400 1 Sb dxy - 30 -0.513049 1 Sb dxz 37 -0.354859 1 Sb dyy - 34 0.277584 1 Sb dxx 29 -0.180758 1 Sb dxy - 24 0.172850 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.100363D-01 - MO Center= 2.0D-14, -4.1D-14, 1.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.632766 1 Sb dxy 36 -0.581399 1 Sb dxz - 29 -0.528539 1 Sb dxy 38 0.489699 1 Sb dyz - 30 0.188203 1 Sb dxz 23 0.178069 1 Sb dxy - 32 -0.158519 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.100363D-01 - MO Center= -9.7D-15, -2.3D-14, -1.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.881151 1 Sb dyy 34 -0.750000 1 Sb dxx - 36 0.632231 1 Sb dxz 38 0.387211 1 Sb dyz - 31 -0.285235 1 Sb dyy 28 0.242781 1 Sb dxx - 30 -0.204658 1 Sb dxz - - Vector 36 Occ=0.000000D+00 E= 2.100363D-01 - MO Center= 2.7D-14, -4.8D-15, -6.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.009409 1 Sb dzz 34 -0.663122 1 Sb dxx - 37 -0.346287 1 Sb dyy 33 -0.326753 1 Sb dzz - 38 -0.323694 1 Sb dyz 28 0.214658 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.784742D-01 - MO Center= -2.6D-15, 5.0D-15, 2.2D-15, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.049914 1 Sb s 34 -2.656615 1 Sb dxx - 37 -2.656615 1 Sb dyy 39 -2.656615 1 Sb dzz - 28 -1.012227 1 Sb dxx 31 -1.012227 1 Sb dyy - 33 -1.012227 1 Sb dzz 5 0.600955 1 Sb s - 4 -0.429022 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.943773D+01 - MO Center= -9.9D-17, 1.9D-16, 1.2D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.904595 1 Sb dyy 22 -0.794209 1 Sb dxx - 24 -0.160579 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-5.260422D+00 - MO Center= -2.3D-15, 3.8D-15, -8.0D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.168574 1 Sb s 3 0.689254 1 Sb s - 2 -0.263392 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.790112D+00 - MO Center= 1.8D-15, 1.3D-15, 3.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.113391 1 Sb px 10 -0.658136 1 Sb px - 15 0.341527 1 Sb pz 12 -0.201880 1 Sb pz - 7 -0.192665 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.790112D+00 - MO Center= -1.2D-15, 1.4D-15, -1.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.120907 1 Sb pz 12 -0.662578 1 Sb pz - 13 -0.345627 1 Sb px 10 0.204303 1 Sb px - 9 -0.193966 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.790112D+00 - MO Center= -1.3D-15, -4.9D-16, -5.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.164508 1 Sb py 11 -0.688351 1 Sb py - 8 -0.201511 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.333916D+00 - MO Center= -1.1D-16, -6.7D-16, 3.4D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.817926 1 Sb dyz 26 -0.671188 1 Sb dyz - 30 0.304409 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.333916D+00 - MO Center= 1.0D-15, -2.3D-16, -2.6D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.714465 1 Sb dxz 24 -0.632990 1 Sb dxz - 29 0.605784 1 Sb dxy 32 -0.308380 1 Sb dyz - 23 -0.223659 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.333916D+00 - MO Center= 5.1D-16, -9.8D-16, 3.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.584608 1 Sb dxy 23 -0.585046 1 Sb dxy - 30 -0.547448 1 Sb dxz 28 -0.435089 1 Sb dxx - 33 0.291747 1 Sb dzz 24 0.202121 1 Sb dxz - 22 0.160637 1 Sb dxx - - Vector 22 Occ=1.000000D+00 E=-1.333916D+00 - MO Center= -7.7D-18, -4.1D-16, 3.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.969342 1 Sb dxx 29 0.713759 1 Sb dxy - 33 -0.517587 1 Sb dzz 31 -0.451755 1 Sb dyy - 22 -0.357886 1 Sb dxx 23 -0.263524 1 Sb dxy - 30 -0.261525 1 Sb dxz 27 0.191096 1 Sb dzz - 25 0.166790 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.333916D+00 - MO Center= -2.9D-17, -1.0D-15, 3.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.953552 1 Sb dyy 33 -0.883644 1 Sb dzz - 25 -0.352057 1 Sb dyy 27 0.326246 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-3.942236D-01 - MO Center= -6.3D-14, 1.1D-13, -2.4D-14, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.595605 1 Sb s 6 0.594239 1 Sb s - 5 0.507254 1 Sb s 3 0.222023 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.411656D-01 - MO Center= 4.1D-15, 5.8D-14, -2.0D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.752633 1 Sb px 13 -0.387081 1 Sb px - 19 -0.335429 1 Sb px 17 0.181022 1 Sb py - 18 0.178219 1 Sb pz 10 0.174577 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-1.411656D-01 - MO Center= -1.7D-15, -5.1D-14, -1.6D-14, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.767642 1 Sb py 14 -0.394800 1 Sb py - 20 -0.342118 1 Sb py 16 -0.197210 1 Sb px - 11 0.178058 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-1.411656D-01 - MO Center= -5.4D-14, 4.5D-14, -9.0D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.772272 1 Sb pz 15 -0.397181 1 Sb pz - 21 -0.344182 1 Sb pz 12 0.179132 1 Sb pz - 16 -0.160122 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.196485D-01 - MO Center= -1.2D-14, 1.9D-13, -1.1D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.814838 1 Sb s 5 -1.942177 1 Sb s - 34 -1.165621 1 Sb dxx 37 -1.165621 1 Sb dyy - 39 -1.165621 1 Sb dzz 28 -0.477606 1 Sb dxx - 31 -0.477606 1 Sb dyy 33 -0.477606 1 Sb dzz - 4 -0.455041 1 Sb s 3 -0.357321 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.040313D-01 - MO Center= 2.8D-14, -1.8D-13, 1.2D-13, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.953156 1 Sb pz 18 0.908431 1 Sb pz - 20 -0.874841 1 Sb py 17 -0.833791 1 Sb py - 15 -0.312526 1 Sb pz 14 0.286848 1 Sb py - 19 0.281436 1 Sb px 16 0.268230 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.040313D-01 - MO Center= 1.9D-14, -1.4D-14, -4.0D-14, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.909363 1 Sb pz 18 0.866693 1 Sb pz - 20 0.839296 1 Sb py 17 0.799914 1 Sb py - 19 -0.470850 1 Sb px 16 -0.448756 1 Sb px - 15 -0.298167 1 Sb pz 14 -0.275193 1 Sb py - 13 0.154385 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.040313D-01 - MO Center= -3.7D-14, -1.3D-14, -2.1D-14, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.205054 1 Sb px 16 1.148508 1 Sb px - 20 0.532254 1 Sb py 17 0.507279 1 Sb py - 13 -0.395120 1 Sb px 14 -0.174518 1 Sb py - 10 0.170959 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.645336D-01 - MO Center= 5.6D-15, -5.4D-14, 1.3D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.771422 1 Sb dyz 32 -0.556246 1 Sb dyz - 35 0.234877 1 Sb dxy 26 0.186827 1 Sb dyz - 36 -0.173459 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 2.645336D-01 - MO Center= 2.3D-14, -3.8D-14, -9.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.764192 1 Sb dxy 29 -0.553976 1 Sb dxy - 36 0.327079 1 Sb dxz 38 -0.201608 1 Sb dyz - 23 0.186064 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.645336D-01 - MO Center= 5.1D-14, 1.1D-15, 4.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.724989 1 Sb dxz 30 -0.541666 1 Sb dxz - 35 -0.283237 1 Sb dxy 38 0.221123 1 Sb dyz - 37 0.202575 1 Sb dyy 39 -0.194961 1 Sb dzz - 24 0.181930 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.645336D-01 - MO Center= 3.7D-14, -5.3D-14, 8.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.010214 1 Sb dyy 39 -0.611399 1 Sb dzz - 34 -0.398815 1 Sb dxx 36 -0.369636 1 Sb dxz - 31 -0.317219 1 Sb dyy 33 0.191986 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 2.645336D-01 - MO Center= 7.2D-15, 8.2D-16, 9.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.957253 1 Sb dxx 39 -0.821114 1 Sb dzz - 28 -0.300588 1 Sb dxx 33 0.257839 1 Sb dzz - 38 -0.171970 1 Sb dyz - - Vector 37 Occ=0.000000D+00 E= 7.803116D-01 - MO Center= -3.9D-15, 1.9D-15, 5.5D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.934407 1 Sb s 34 -2.636433 1 Sb dxx - 37 -2.636433 1 Sb dyy 39 -2.636433 1 Sb dzz - 28 -1.033541 1 Sb dxx 31 -1.033541 1 Sb dyy - 33 -1.033541 1 Sb dzz 5 0.688569 1 Sb s - 4 -0.475533 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 8 9 11 - overlap 1.000 1.000 0.787 0.979 0.780 1.000 0.936 0.718 0.673 0.869 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 12 13 14 15 16 16 18 19 20 - overlap 0.647 0.707 0.992 0.993 1.000 0.714 0.696 0.894 0.822 0.703 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 27 26 25 28 29 30 - overlap 0.798 0.898 0.986 0.999 0.843 0.785 0.911 0.998 0.798 0.834 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 32 34 33 35 36 37 38 39 - overlap 0.902 0.880 0.745 0.795 0.716 0.852 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7534 (Exact = 3.7500) - - - Task times cpu: 23.4s wall: 23.4s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.54000000 Hartree-Fock Exchange - 1.00000000 M06-2X (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 2323.5 - Time prior to 1st pass: 2323.5 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.6188548035 -6.32D+03 1.48D-02 2.09D+00 2327.0 - 9.35D-03 2.09D+00 - d= 0,ls=0.0,diis 2 -6315.6434919616 -2.46D-02 2.09D-03 1.58D-03 2330.6 - 4.71D-03 1.49D-03 - d= 0,ls=0.0,diis 3 -6315.6445604071 -1.07D-03 9.22D-04 1.36D-04 2334.1 - 4.88D-04 1.10D-04 - d= 0,ls=0.0,diis 4 -6315.6446477779 -8.74D-05 2.13D-04 4.53D-06 2337.6 - 2.85D-04 4.63D-06 - d= 0,ls=0.0,diis 5 -6315.6446525267 -4.75D-06 1.10D-05 5.29D-09 2341.2 - 7.01D-06 3.30D-09 - d= 0,ls=0.0,diis 6 -6315.6446525314 -4.69D-09 1.18D-06 8.00D-11 2344.7 - 5.20D-07 1.27D-11 - - - Total DFT energy = -6315.644652531381 - One electron energy = -8692.682403380204 - Coulomb energy = 2543.588611015791 - Exchange-Corr. energy = -166.550860166968 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000055225 - - Total iterative time = 21.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.010115D+01 - MO Center= 2.3D-16, -1.7D-16, -8.6D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.969074 1 Sb dyy 22 -0.512828 1 Sb dxx - 27 -0.456246 1 Sb dzz 24 0.323742 1 Sb dxz - 26 0.190734 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-5.521717D+00 - MO Center= 3.3D-16, -1.6D-16, 1.8D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.176152 1 Sb s 3 0.702616 1 Sb s - 2 -0.263248 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.050494D+00 - MO Center= -9.9D-17, -3.8D-16, -2.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.018436 1 Sb pz 12 -0.602663 1 Sb pz - 13 0.562741 1 Sb px 10 -0.333004 1 Sb px - 9 -0.176459 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.050494D+00 - MO Center= 3.2D-17, 5.9D-16, -3.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.772853 1 Sb px 14 0.711637 1 Sb py - 15 -0.516167 1 Sb pz 10 -0.457338 1 Sb px - 11 -0.421114 1 Sb py 12 0.305443 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.050494D+00 - MO Center= -4.0D-16, 2.2D-16, 1.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.920577 1 Sb py 13 -0.675410 1 Sb px - 11 -0.544754 1 Sb py 10 0.399676 1 Sb px - 15 0.257909 1 Sb pz 8 -0.159503 1 Sb py - 12 -0.152619 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.523442D+00 - MO Center= 2.6D-16, -1.1D-15, 1.8D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.774875 1 Sb dyz 26 -0.650514 1 Sb dyz - 30 -0.468362 1 Sb dxz 24 0.171661 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.523442D+00 - MO Center= 4.8D-16, 1.4D-16, 6.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.629178 1 Sb dxz 29 0.707976 1 Sb dxy - 24 -0.597114 1 Sb dxz 32 0.480156 1 Sb dyz - 23 -0.259482 1 Sb dxy 26 -0.175983 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.523442D+00 - MO Center= -1.6D-16, -6.0D-17, 2.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.693781 1 Sb dxy 30 -0.715608 1 Sb dxz - 23 -0.620792 1 Sb dxy 24 0.262279 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.523442D+00 - MO Center= -6.1D-17, -1.8D-17, -2.3D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.062044 1 Sb dxx 31 -0.551447 1 Sb dyy - 33 -0.510597 1 Sb dzz 22 -0.389252 1 Sb dxx - 25 0.202112 1 Sb dyy 27 0.187140 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.523442D+00 - MO Center= 5.5D-18, 3.6D-16, -1.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.931603 1 Sb dzz 31 0.907905 1 Sb dyy - 27 0.341444 1 Sb dzz 25 -0.332758 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-5.863267D-01 - MO Center= 2.0D-15, 8.0D-15, -3.6D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.673079 1 Sb s 4 0.477098 1 Sb s - 6 0.441302 1 Sb s 3 0.236882 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.776400D-01 - MO Center= 1.6D-15, -5.9D-15, 3.5D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.846076 1 Sb py 14 -0.419046 1 Sb py - 16 -0.298760 1 Sb px 20 -0.201642 1 Sb py - 18 -0.191939 1 Sb pz 11 0.188905 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-2.776400D-01 - MO Center= 6.8D-16, 2.3D-15, -1.6D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.895188 1 Sb pz 15 -0.443370 1 Sb pz - 21 -0.213347 1 Sb pz 12 0.199870 1 Sb pz - 17 0.159740 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-2.776400D-01 - MO Center= -7.7D-15, 2.3D-16, 6.3D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.858848 1 Sb px 13 -0.425372 1 Sb px - 17 0.317146 1 Sb py 19 -0.204686 1 Sb px - 10 0.191756 1 Sb px 14 -0.157076 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.456487D-01 - MO Center= 1.1D-14, 1.8D-13, -1.4D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.766045 1 Sb s 5 -1.958064 1 Sb s - 34 -1.127715 1 Sb dxx 37 -1.127715 1 Sb dyy - 39 -1.127715 1 Sb dzz 28 -0.421815 1 Sb dxx - 31 -0.421815 1 Sb dyy 33 -0.421815 1 Sb dzz - 3 -0.344526 1 Sb s 4 -0.344265 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.825657D-01 - MO Center= -8.8D-14, -2.0D-13, 1.4D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.343644 1 Sb pz 18 1.167256 1 Sb pz - 15 -0.390648 1 Sb pz 12 0.168803 1 Sb pz - 20 -0.151134 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.825657D-01 - MO Center= 1.7D-14, -3.6D-14, -7.4D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.195588 1 Sb py 17 1.038636 1 Sb py - 19 -0.623392 1 Sb px 16 -0.541555 1 Sb px - 14 -0.347603 1 Sb py 13 0.181244 1 Sb px - 11 0.150203 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.825657D-01 - MO Center= 2.7D-14, 1.8D-14, 1.9D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.199835 1 Sb px 16 1.042325 1 Sb px - 20 0.615067 1 Sb py 17 0.534323 1 Sb py - 13 -0.348838 1 Sb px 14 -0.178823 1 Sb py - 10 0.150736 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.608877D-01 - MO Center= 3.6D-15, 3.8D-14, -6.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.718125 1 Sb dyz 32 -0.552778 1 Sb dyz - 35 -0.547306 1 Sb dxy 26 0.184982 1 Sb dyz - 29 0.176086 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 2.608877D-01 - MO Center= -5.2D-15, -5.5D-15, -5.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.714473 1 Sb dxy 29 -0.551603 1 Sb dxy - 38 0.553797 1 Sb dyz 23 0.184589 1 Sb dxy - 32 -0.178175 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.608877D-01 - MO Center= 3.6D-14, -2.1D-15, -1.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.798715 1 Sb dxz 30 -0.578707 1 Sb dxz - 24 0.193659 1 Sb dxz 35 0.152538 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.608877D-01 - MO Center= 5.2D-15, 5.9D-16, 4.6D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 -0.927271 1 Sb dyy 34 0.876773 1 Sb dxx - 31 0.298334 1 Sb dyy 28 -0.282087 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.608877D-01 - MO Center= -7.2D-16, -3.4D-16, -2.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.041566 1 Sb dzz 34 -0.564516 1 Sb dxx - 37 -0.477050 1 Sb dyy 33 -0.335107 1 Sb dzz - 28 0.181624 1 Sb dxx 31 0.153483 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.986262D-01 - MO Center= -1.8D-15, -1.5D-15, 6.0D-15, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.994605 1 Sb s 34 -2.661233 1 Sb dxx - 37 -2.661233 1 Sb dyy 39 -2.661233 1 Sb dzz - 28 -1.080923 1 Sb dxx 31 -1.080923 1 Sb dyy - 33 -1.080923 1 Sb dzz 5 0.706928 1 Sb s - 4 -0.555094 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.009846D+01 - MO Center= -4.5D-18, -4.5D-16, -2.2D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.936326 1 Sb dyy 27 -0.683191 1 Sb dzz - 23 0.329903 1 Sb dxy 22 -0.253136 1 Sb dxx - 26 -0.174909 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-5.513556D+00 - MO Center= 3.4D-16, 8.3D-17, -2.8D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.164806 1 Sb s 3 0.702161 1 Sb s - 2 -0.263187 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.040725D+00 - MO Center= -2.7D-16, -6.5D-16, -2.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.929608 1 Sb py 13 0.615691 1 Sb px - 11 -0.549954 1 Sb py 10 -0.364242 1 Sb px - 15 -0.361340 1 Sb pz 12 0.213768 1 Sb pz - 8 -0.161024 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.040725D+00 - MO Center= 3.8D-16, 1.3D-16, -1.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.809665 1 Sb pz 14 0.663741 1 Sb py - 13 -0.526976 1 Sb px 12 -0.478996 1 Sb pz - 11 -0.392668 1 Sb py 10 0.311758 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.040725D+00 - MO Center= 6.2D-16, 9.8D-17, 4.3D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.846778 1 Sb px 15 0.766609 1 Sb pz - 10 -0.500952 1 Sb px 12 -0.453524 1 Sb pz - 14 -0.262850 1 Sb py 11 0.155501 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.510030D+00 - MO Center= -1.7D-16, -3.9D-16, -2.3D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.546817 1 Sb dyz 30 0.980693 1 Sb dxz - 26 -0.566619 1 Sb dyz 24 -0.359240 1 Sb dxz - 29 -0.239955 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.510030D+00 - MO Center= -3.7D-16, 2.5D-16, -3.1D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.514592 1 Sb dxz 32 -1.012202 1 Sb dyz - 24 -0.554815 1 Sb dxz 26 0.370783 1 Sb dyz - 29 -0.312601 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.510030D+00 - MO Center= 9.2D-17, 8.4D-17, 2.1D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.806696 1 Sb dxy 23 -0.661816 1 Sb dxy - 30 0.393388 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.510030D+00 - MO Center= 1.4D-16, 3.5D-17, 3.1D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.024620 1 Sb dzz 28 -0.772038 1 Sb dxx - 27 -0.375332 1 Sb dzz 22 0.282808 1 Sb dxx - 31 -0.252582 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.510030D+00 - MO Center= -4.2D-16, -4.5D-16, -8.5D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.035534 1 Sb dyy 28 -0.736776 1 Sb dxx - 25 -0.379329 1 Sb dyy 33 -0.298758 1 Sb dzz - 22 0.269891 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.210911D-01 - MO Center= 6.6D-15, 7.4D-15, 1.1D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.726326 1 Sb s 4 0.556156 1 Sb s - 5 0.490968 1 Sb s 3 0.220391 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-8.184213D-02 - MO Center= -7.5D-16, 1.9D-14, 2.6D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.664546 1 Sb py 17 -0.451998 1 Sb py - 14 0.285971 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-8.184213D-02 - MO Center= -7.9D-15, 1.8D-14, -1.0D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.664921 1 Sb pz 18 -0.452254 1 Sb pz - 15 0.286133 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-8.184213D-02 - MO Center= -7.6D-15, 5.4D-15, -1.6D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.670620 1 Sb px 16 -0.456130 1 Sb px - 13 0.288585 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 6.122009D-02 - MO Center= -5.5D-15, -1.5D-15, -9.5D-15, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.420357 1 Sb s 5 -1.881221 1 Sb s - 34 -1.443605 1 Sb dxx 37 -1.443605 1 Sb dyy - 39 -1.443605 1 Sb dzz 28 -0.567898 1 Sb dxx - 31 -0.567898 1 Sb dyy 33 -0.567898 1 Sb dzz - 4 -0.478154 1 Sb s 3 -0.359039 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.670360D-01 - MO Center= -4.1D-15, -8.0D-15, -1.6D-15, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.268550 1 Sb py 20 1.067830 1 Sb py - 18 0.514083 1 Sb pz 14 -0.467926 1 Sb py - 21 0.432740 1 Sb pz 16 0.376082 1 Sb px - 19 0.316575 1 Sb px 11 0.204500 1 Sb py - 15 -0.189628 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.670360D-01 - MO Center= -2.6D-15, -2.9D-15, 7.3D-15, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.249519 1 Sb pz 21 1.051810 1 Sb pz - 16 -0.585582 1 Sb px 19 -0.492926 1 Sb px - 15 -0.460906 1 Sb pz 17 -0.332765 1 Sb py - 20 -0.280113 1 Sb py 13 0.216002 1 Sb px - 12 0.201432 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.670360D-01 - MO Center= 1.7D-14, -8.3D-15, 7.2D-15, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.237172 1 Sb px 19 1.041416 1 Sb px - 17 -0.543126 1 Sb py 13 -0.456352 1 Sb px - 20 -0.457188 1 Sb py 18 0.435153 1 Sb pz - 21 0.366299 1 Sb pz 10 0.199441 1 Sb px - 14 0.200341 1 Sb py 15 -0.160513 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.057570D-01 - MO Center= 5.4D-15, -1.5D-14, -2.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.635295 1 Sb dyz 36 -0.617233 1 Sb dxz - 32 -0.499067 1 Sb dyz 35 0.456186 1 Sb dxy - 30 0.188370 1 Sb dxz 26 0.166115 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 3.057570D-01 - MO Center= -5.8D-16, -6.2D-15, 1.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.630443 1 Sb dxy 38 -0.628015 1 Sb dyz - 29 -0.497586 1 Sb dxy 36 -0.458831 1 Sb dxz - 32 0.191661 1 Sb dyz 23 0.165622 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 3.057570D-01 - MO Center= 2.0D-15, 3.9D-16, 7.5D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.634555 1 Sb dxz 35 0.629940 1 Sb dxy - 30 -0.498841 1 Sb dxz 38 0.441224 1 Sb dyz - 29 -0.192248 1 Sb dxy 24 0.166040 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 3.057570D-01 - MO Center= -3.3D-15, -5.6D-15, 1.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.039997 1 Sb dxx 37 -0.587984 1 Sb dyy - 39 -0.452013 1 Sb dzz 28 -0.317391 1 Sb dxx - 31 0.179444 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 3.057570D-01 - MO Center= 7.1D-17, -3.4D-15, 5.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.939916 1 Sb dzz 37 0.861413 1 Sb dyy - 33 0.286848 1 Sb dzz 31 -0.262890 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.534957D-01 - MO Center= 1.8D-15, 1.4D-15, 1.8D-16, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.434376 1 Sb s 34 -2.536051 1 Sb dxx - 37 -2.536051 1 Sb dyy 39 -2.536051 1 Sb dzz - 28 -1.100868 1 Sb dxx 31 -1.100868 1 Sb dyy - 33 -1.100868 1 Sb dzz 5 1.004486 1 Sb s - 4 -0.642830 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 8 9 7 10 - overlap 1.000 1.000 0.867 0.942 0.821 1.000 0.935 0.922 0.986 0.847 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 12 14 15 18 16 17 20 19 - overlap 0.598 0.741 0.670 0.893 1.000 0.892 0.965 0.857 0.724 0.637 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 22 24 25 26 27 28 30 31 - overlap 0.816 0.708 0.706 0.998 0.843 0.887 0.892 0.991 0.859 0.671 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 29 32 33 34 35 36 37 38 39 - overlap 0.630 0.765 0.768 0.922 0.879 0.879 0.993 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7558 (Exact = 3.7500) - - - Task times cpu: 23.2s wall: 23.2s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M06-HF (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 2346.7 - Time prior to 1st pass: 2346.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6316.1801527726 -6.32D+03 1.68D-02 5.96D+00 2350.3 - 2.31D-02 5.94D+00 - d= 0,ls=0.0,diis 2 -6316.2286055138 -4.85D-02 2.50D-03 2.57D-03 2353.8 - 1.29D-02 1.98D-03 - d= 0,ls=0.0,diis 3 -6316.2302940115 -1.69D-03 8.93D-04 1.29D-04 2357.4 - 3.57D-03 4.34D-04 - d= 0,ls=0.0,diis 4 -6316.2305188882 -2.25D-04 3.99D-04 1.64D-05 2360.9 - 9.07D-04 1.44D-05 - d= 0,ls=0.0,diis 5 -6316.2305446362 -2.57D-05 9.57D-05 5.30D-07 2364.5 - 3.54D-04 1.44D-06 + d= 0,ls=0.0,diis 1 -6309.4165858582 -6.31D+03 1.59D-02 1.64D+00 23.7 + 1.11D-02 1.66D+00 + d= 0,ls=0.0,diis 2 -6309.4319609758 -1.54D-02 1.10D-02 4.40D-03 23.9 + 1.10D-02 5.58D-03 + d= 0,ls=0.0,diis 3 -6309.4334791394 -1.52D-03 4.40D-03 3.09D-03 24.1 + 4.71D-03 5.72D-03 + d= 0,ls=0.0,diis 4 -6309.4365022046 -3.02D-03 4.87D-04 4.52D-06 24.2 + 5.61D-04 3.06D-05 + d= 0,ls=0.0,diis 5 -6309.4365138179 -1.16D-05 1.70D-04 1.40D-06 24.4 + 1.47D-04 2.06D-06 Resetting Diis - d= 0,ls=0.0,diis 6 -6316.2305466552 -2.02D-06 2.14D-05 2.68D-08 2368.1 - 7.88D-05 3.06D-08 - d= 0,ls=0.0,diis 7 -6316.2305467081 -5.29D-08 3.09D-06 5.47D-10 2371.6 - 1.13D-05 3.80D-09 - d= 0,ls=0.0,diis 8 -6316.2305467095 -1.44D-09 5.20D-07 4.12D-11 2375.2 - 3.70D-06 2.47D-10 + d= 0,ls=0.0,diis 6 -6309.4365148287 -1.01D-06 1.88D-05 7.79D-08 24.6 + 3.95D-05 6.44D-08 + d= 0,ls=0.0,diis 7 -6309.4365148941 -6.54D-08 1.33D-06 5.03D-11 24.8 + 2.60D-05 1.19D-08 + d= 0,ls=0.0,diis 8 -6309.4365149018 -7.69D-09 9.66D-07 2.24D-11 25.0 + 9.72D-06 3.74D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -6316.230546709501 - One electron energy = -8693.148361117464 - Coulomb energy = 2544.043324615825 - Exchange-Corr. energy = -167.125510207862 + Total DFT energy = -6309.436514901763 + One electron energy = -8690.496697058627 + Coulomb energy = 2541.326291875724 + Exchange-Corr. energy = -160.266109718860 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 51.000000045842 - - Total iterative time = 28.5s + Numeric. integr. density = 51.000000104699 + Total iterative time = 1.5s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.064098D+01 - MO Center= 2.2D-16, -2.9D-17, 1.2D-16, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-1.921405D+01 + MO Center= -1.5D-17, 4.0D-17, 6.5D-18, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.974061 1 Sb dzz 22 -0.643149 1 Sb dxx - 25 -0.330912 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.707242D+00 - MO Center= 6.1D-16, 1.9D-16, -5.4D-16, r^2= 2.2D-01 + 23 1.013603 1 Sb dxy 26 0.892671 1 Sb dyz + 24 0.807419 1 Sb dxz 25 -0.358401 1 Sb dyy + 27 0.331524 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.022987D+00 + MO Center= -1.4D-16, 4.3D-16, -3.0D-16, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.186879 1 Sb s 3 0.713549 1 Sb s - 2 -0.263848 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.246642D+00 - MO Center= 6.6D-16, 6.4D-16, -7.4D-17, r^2= 2.4D-01 + 4 1.203199 1 Sb s 3 0.698787 1 Sb s + 2 -0.265731 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.619170D+00 + MO Center= -9.0D-17, -3.3D-17, -5.7D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.140374 1 Sb pz 12 -0.676201 1 Sb pz - 9 -0.198123 1 Sb pz 13 0.197440 1 Sb px - 14 -0.158117 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.246642D+00 - MO Center= -1.6D-15, 5.7D-16, 3.2D-16, r^2= 2.4D-01 + 14 1.085845 1 Sb py 11 -0.645044 1 Sb py + 15 0.430275 1 Sb pz 12 -0.255604 1 Sb pz + 8 -0.189165 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.619170D+00 + MO Center= 9.9D-17, 1.4D-16, -3.1D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.125888 1 Sb px 10 -0.667611 1 Sb px - 15 -0.224765 1 Sb pz 14 -0.215163 1 Sb py - 7 -0.195606 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.246642D+00 - MO Center= -9.8D-18, -7.3D-16, -5.2D-16, r^2= 2.4D-01 + 15 1.044571 1 Sb pz 12 -0.620525 1 Sb pz + 14 -0.396725 1 Sb py 13 0.344407 1 Sb px + 11 0.235674 1 Sb py 10 -0.204594 1 Sb px + 9 -0.181975 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.619170D+00 + MO Center= -5.0D-16, 1.2D-16, 1.2D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.137164 1 Sb py 11 -0.674297 1 Sb py - 13 0.240483 1 Sb px 8 -0.197565 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.668202D+00 - MO Center= 2.6D-16, -8.7D-16, -1.8D-16, r^2= 3.5D-01 + 13 1.116056 1 Sb px 10 -0.662990 1 Sb px + 15 -0.301447 1 Sb pz 7 -0.194428 1 Sb px + 12 0.179074 1 Sb pz 14 0.175170 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.265205D+00 + MO Center= 8.9D-16, 1.7D-15, 1.3D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.775749 1 Sb dxy 23 -0.647436 1 Sb dxy - 30 0.300182 1 Sb dxz 32 -0.206311 1 Sb dyz - 28 0.169754 1 Sb dxx - - Vector 20 Occ=1.000000D+00 E=-1.668202D+00 - MO Center= -1.8D-16, -2.9D-16, 4.7D-16, r^2= 3.5D-01 + 31 0.972515 1 Sb dyy 28 -0.815431 1 Sb dxx + 25 -0.359817 1 Sb dyy 22 0.301698 1 Sb dxx + 30 -0.277273 1 Sb dxz 33 -0.157084 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.265205D+00 + MO Center= -5.5D-16, -3.9D-16, 3.6D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.537272 1 Sb dyz 30 0.961504 1 Sb dxz - 26 -0.560487 1 Sb dyz 24 -0.350563 1 Sb dxz - 28 0.170932 1 Sb dxx - - Vector 21 Occ=1.000000D+00 E=-1.668202D+00 - MO Center= 1.7D-16, -5.7D-18, 2.5D-16, r^2= 3.5D-01 + 30 1.773566 1 Sb dxz 24 -0.656195 1 Sb dxz + 33 -0.220261 1 Sb dzz 31 0.211549 1 Sb dyy + 32 0.152204 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.265205D+00 + MO Center= 1.0D-17, 1.5D-16, 3.2D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.517119 1 Sb dxz 32 -0.963392 1 Sb dyz - 24 -0.553139 1 Sb dxz 29 -0.382756 1 Sb dxy - 26 0.351251 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.668202D+00 - MO Center= 7.0D-16, 1.8D-16, -2.0D-16, r^2= 3.5D-01 + 32 1.809997 1 Sb dyz 26 -0.669673 1 Sb dyz + 33 0.155428 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.265205D+00 + MO Center= 8.8D-16, -7.1D-16, 4.6D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.021323 1 Sb dxx 31 -0.650537 1 Sb dyy - 22 -0.372373 1 Sb dxx 33 -0.370785 1 Sb dzz - 29 -0.285419 1 Sb dxy 30 -0.261108 1 Sb dxz - 25 0.237185 1 Sb dyy 32 -0.165609 1 Sb dyz - - Vector 23 Occ=1.000000D+00 E=-1.668202D+00 - MO Center= 2.6D-18, 5.0D-16, 5.4D-16, r^2= 3.5D-01 + 29 1.274372 1 Sb dxy 33 0.745357 1 Sb dzz + 23 -0.471499 1 Sb dxy 28 -0.452456 1 Sb dxx + 31 -0.292901 1 Sb dyy 27 -0.275772 1 Sb dzz + 30 0.192291 1 Sb dxz 22 0.167402 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.265205D+00 + MO Center= -1.3D-16, 7.9D-17, -1.6D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.986028 1 Sb dzz 31 -0.825328 1 Sb dyy - 27 -0.359504 1 Sb dzz 25 0.300913 1 Sb dyy - 28 -0.160700 1 Sb dxx 32 0.152668 1 Sb dyz - - Vector 24 Occ=1.000000D+00 E=-6.972705D-01 - MO Center= 1.0D-14, -3.1D-15, -6.0D-15, r^2= 1.7D+00 + 29 1.309073 1 Sb dxy 33 -0.685136 1 Sb dzz + 28 0.500439 1 Sb dxx 23 -0.484339 1 Sb dxy + 30 -0.316721 1 Sb dxz 27 0.253491 1 Sb dzz + 32 0.212223 1 Sb dyz 22 -0.185155 1 Sb dxx + 31 0.184697 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-4.434804D-01 + MO Center= -5.2D-15, 3.7D-15, -9.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.685667 1 Sb s 4 0.502041 1 Sb s - 6 0.469143 1 Sb s 3 0.249861 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.465464D-01 - MO Center= -9.5D-15, -5.9D-15, 1.6D-15, r^2= 2.5D+00 + 5 0.676622 1 Sb s 4 0.529693 1 Sb s + 6 0.455709 1 Sb s 3 0.242860 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.854190D-01 + MO Center= 5.7D-15, 4.1D-15, -1.1D-14, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.843215 1 Sb px 13 -0.418673 1 Sb px - 17 0.389144 1 Sb py 14 -0.193218 1 Sb py - 10 0.189401 1 Sb px 19 -0.179808 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-3.465464D-01 - MO Center= -8.6D-16, -4.3D-15, 3.8D-16, r^2= 2.5D+00 + 17 0.760541 1 Sb py 14 -0.388690 1 Sb py + 18 0.327292 1 Sb pz 20 -0.271529 1 Sb py + 11 0.176495 1 Sb py 15 -0.167269 1 Sb pz + 16 -0.162471 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-1.854190D-01 + MO Center= 1.0D-14, -5.7D-16, -2.5D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.908590 1 Sb pz 15 -0.451133 1 Sb pz - 12 0.204085 1 Sb pz 21 -0.193748 1 Sb pz - 16 0.172265 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-3.465464D-01 - MO Center= -2.8D-15, 6.8D-15, -3.8D-15, r^2= 2.5D+00 + 16 0.827170 1 Sb px 13 -0.422743 1 Sb px + 19 -0.295317 1 Sb px 10 0.191957 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-1.854190D-01 + MO Center= 6.4D-16, -2.1D-14, -3.0D-14, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.838915 1 Sb py 14 -0.416538 1 Sb py - 16 -0.363750 1 Sb px 18 0.192118 1 Sb pz - 11 0.188435 1 Sb py 13 0.180609 1 Sb px - 20 -0.178891 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.827388D-01 - MO Center= -6.6D-13, 1.1D-12, -2.2D-12, r^2= 6.0D+00 + 18 0.771461 1 Sb pz 15 -0.394271 1 Sb pz + 17 -0.339787 1 Sb py 21 -0.275428 1 Sb pz + 12 0.179029 1 Sb pz 14 0.173655 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 6.350281D-02 + MO Center= -1.3D-14, 1.1D-13, -6.1D-14, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.760660 1 Sb s 5 -1.931703 1 Sb s - 34 -1.126494 1 Sb dxx 37 -1.126494 1 Sb dyy - 39 -1.126494 1 Sb dzz 28 -0.446122 1 Sb dxx - 31 -0.446122 1 Sb dyy 33 -0.446122 1 Sb dzz - 4 -0.390958 1 Sb s 3 -0.351031 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.020751D-01 - MO Center= -2.4D-13, -3.1D-14, 9.7D-14, r^2= 7.7D+00 + 6 5.130969 1 Sb s 5 -1.849290 1 Sb s + 34 -1.296281 1 Sb dxx 37 -1.296281 1 Sb dyy + 39 -1.296281 1 Sb dzz 28 -0.553060 1 Sb dxx + 31 -0.553060 1 Sb dyy 33 -0.553060 1 Sb dzz + 4 -0.497597 1 Sb s 3 -0.350286 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 8.948132D-02 + MO Center= 5.9D-14, -7.3D-14, -4.2D-15, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.262423 1 Sb px 16 1.081895 1 Sb px - 21 -0.471863 1 Sb pz 18 -0.404386 1 Sb pz - 13 -0.362571 1 Sb px 10 0.157185 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 2.020751D-01 - MO Center= 2.0D-13, 6.5D-13, 7.6D-13, r^2= 7.7D+00 + 20 1.148930 1 Sb py 17 1.056464 1 Sb py + 19 -0.682778 1 Sb px 16 -0.627828 1 Sb px + 14 -0.362637 1 Sb py 13 0.215505 1 Sb px + 11 0.157924 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 8.948132D-02 + MO Center= 4.5D-15, 1.2D-15, 6.2D-14, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.005186 1 Sb pz 20 0.868227 1 Sb py - 18 0.861444 1 Sb pz 17 0.744069 1 Sb py - 15 -0.288692 1 Sb pz 19 0.272924 1 Sb px - 14 -0.249357 1 Sb py 16 0.233896 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 2.020751D-01 - MO Center= 6.8D-13, -1.7D-12, 1.3D-12, r^2= 7.7D+00 + 21 1.329760 1 Sb pz 18 1.222742 1 Sb pz + 15 -0.419713 1 Sb pz 12 0.182780 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 8.948132D-02 + MO Center= -2.6D-14, -3.4D-14, 7.6D-15, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.030800 1 Sb py 17 0.883395 1 Sb py - 21 -0.778235 1 Sb pz 18 -0.666947 1 Sb pz - 19 -0.412923 1 Sb px 16 -0.353875 1 Sb px - 14 -0.296049 1 Sb py 15 0.223511 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.054004D-01 - MO Center= 1.9D-15, 4.8D-16, -7.6D-16, r^2= 2.8D+00 + 19 1.141659 1 Sb px 16 1.049779 1 Sb px + 20 0.682864 1 Sb py 17 0.627908 1 Sb py + 13 -0.360342 1 Sb px 14 -0.215533 1 Sb py + 10 0.156925 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.104480D-01 + MO Center= -3.2D-14, 3.8D-15, -4.1D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.713555 1 Sb dxy 29 -0.552708 1 Sb dxy - 36 -0.543966 1 Sb dxz 23 0.184265 1 Sb dxy - 30 0.175456 1 Sb dxz 38 -0.173124 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 3.054004D-01 - MO Center= 9.8D-15, -1.7D-15, -1.4D-15, r^2= 2.8D+00 + 34 0.965204 1 Sb dxx 37 -0.772578 1 Sb dyy + 28 -0.319078 1 Sb dxx 35 -0.318350 1 Sb dxy + 31 0.255399 1 Sb dyy 39 -0.192626 1 Sb dzz + 38 0.162169 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 2.104480D-01 + MO Center= -3.9D-16, 2.6D-15, 4.8D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.710950 1 Sb dxz 30 -0.551868 1 Sb dxz - 35 0.516863 1 Sb dxy 38 -0.260080 1 Sb dyz - 24 0.183985 1 Sb dxz 29 -0.166714 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 3.054004D-01 - MO Center= 7.2D-15, 2.6D-14, 2.3D-14, r^2= 2.8D+00 + 39 1.023215 1 Sb dzz 37 -0.671853 1 Sb dyy + 34 -0.351362 1 Sb dxx 33 -0.338255 1 Sb dzz + 31 0.222102 1 Sb dyy + + Vector 34 Occ=0.000000D+00 E= 2.104480D-01 + MO Center= 6.1D-16, -6.1D-16, 3.7D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.778911 1 Sb dyz 32 -0.573789 1 Sb dyz - 35 0.242329 1 Sb dxy 36 0.197205 1 Sb dxz - 26 0.191293 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.054004D-01 - MO Center= 8.2D-15, 2.5D-15, -7.7D-16, r^2= 2.8D+00 + 38 1.767229 1 Sb dyz 32 -0.584212 1 Sb dyz + 36 0.278034 1 Sb dxz 35 0.209896 1 Sb dxy + 26 0.197611 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.104480D-01 + MO Center= -4.9D-16, -7.8D-16, 1.9D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.985289 1 Sb dyy 34 -0.788346 1 Sb dxx - 31 -0.317805 1 Sb dyy 28 0.254281 1 Sb dxx - 39 -0.196942 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 3.054004D-01 - MO Center= 3.6D-15, -4.4D-16, 2.1D-15, r^2= 2.8D+00 + 36 1.625465 1 Sb dxz 35 -0.762866 1 Sb dxy + 30 -0.537347 1 Sb dxz 29 0.252189 1 Sb dxy + 24 0.181759 1 Sb dxz 38 -0.169078 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 2.104480D-01 + MO Center= -2.3D-15, 3.7D-15, -1.7D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.024009 1 Sb dzz 34 -0.682561 1 Sb dxx - 37 -0.341447 1 Sb dyy 33 -0.330294 1 Sb dzz - 28 0.220160 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.881063D-01 - MO Center= -1.5D-15, -3.0D-15, 7.0D-15, r^2= 4.3D+00 + 35 1.586798 1 Sb dxy 36 0.734289 1 Sb dxz + 29 -0.524565 1 Sb dxy 38 -0.285512 1 Sb dyz + 30 -0.242742 1 Sb dxz 37 -0.187403 1 Sb dyy + 23 0.177435 1 Sb dxy 34 0.158826 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 6.631193D-01 + MO Center= -1.3D-15, 1.6D-15, -1.0D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 6.043349 1 Sb s 34 -2.686529 1 Sb dxx - 37 -2.686529 1 Sb dyy 39 -2.686529 1 Sb dzz - 28 -1.138706 1 Sb dxx 31 -1.138706 1 Sb dyy - 33 -1.138706 1 Sb dzz 5 0.736862 1 Sb s - 4 -0.656738 1 Sb s - - + 6 5.730457 1 Sb s 34 -2.601702 1 Sb dxx + 37 -2.601702 1 Sb dyy 39 -2.601702 1 Sb dzz + 28 -1.070521 1 Sb dxx 31 -1.070521 1 Sb dyy + 33 -1.070521 1 Sb dzz 5 0.813669 1 Sb s + 4 -0.567686 1 Sb s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.063809D+01 - MO Center= 2.9D-16, -2.7D-16, 7.4D-17, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-1.921183D+01 + MO Center= 1.5D-16, 1.0D-16, 8.1D-17, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.959576 1 Sb dxx 27 -0.618576 1 Sb dzz - 25 -0.341000 1 Sb dyy 24 0.333044 1 Sb dxz - - Vector 15 Occ=1.000000D+00 E=-5.699242D+00 - MO Center= 8.8D-16, -9.5D-17, -3.9D-16, r^2= 2.1D-01 + 27 0.967844 1 Sb dzz 22 -0.571155 1 Sb dxx + 25 -0.396689 1 Sb dyy 23 0.232894 1 Sb dxy + 24 0.218393 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.015265D+00 + MO Center= -5.2D-16, -5.5D-17, -4.6D-16, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.180711 1 Sb s 3 0.713876 1 Sb s - 2 -0.264082 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.235264D+00 - MO Center= 6.4D-17, -4.7D-16, 9.8D-16, r^2= 2.4D-01 + 4 1.205511 1 Sb s 3 0.699112 1 Sb s + 2 -0.265919 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.610442D+00 + MO Center= -5.0D-17, 5.6D-16, 1.0D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.027358 1 Sb pz 12 -0.609119 1 Sb pz - 13 -0.557527 1 Sb px 10 0.330557 1 Sb px - 9 -0.178484 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.235264D+00 - MO Center= -9.7D-17, -9.2D-18, -1.3D-16, r^2= 2.4D-01 + 15 1.013514 1 Sb pz 12 -0.601926 1 Sb pz + 14 0.578701 1 Sb py 11 -0.343691 1 Sb py + 9 -0.176510 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.610442D+00 + MO Center= 9.7D-18, 2.4D-16, 9.8D-17, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.026422 1 Sb px 10 -0.608564 1 Sb px - 15 0.552204 1 Sb pz 12 -0.327401 1 Sb pz - 7 -0.178322 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.235264D+00 - MO Center= 4.2D-16, -3.5D-16, 3.9D-16, r^2= 2.4D-01 + 14 1.013719 1 Sb py 11 -0.602048 1 Sb py + 15 -0.582731 1 Sb pz 12 0.346084 1 Sb pz + 8 -0.176546 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.610442D+00 + MO Center= 1.7D-16, -4.2D-16, -8.7D-17, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.164508 1 Sb py 11 -0.690435 1 Sb py - 8 -0.202312 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.651847D+00 - MO Center= 2.5D-16, 1.2D-19, -8.9D-17, r^2= 3.4D-01 + 13 1.166164 1 Sb px 10 -0.692585 1 Sb px + 7 -0.203095 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.251938D+00 + MO Center= 3.4D-16, 1.1D-15, 4.7D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.698700 1 Sb dxz 29 -0.714240 1 Sb dxy - 24 -0.618969 1 Sb dxz 23 0.260253 1 Sb dxy - 32 0.179441 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.651847D+00 - MO Center= 4.2D-16, 2.6D-16, -1.5D-16, r^2= 3.4D-01 + 31 1.040288 1 Sb dyy 28 -0.647230 1 Sb dxx + 33 -0.393058 1 Sb dzz 25 -0.384776 1 Sb dyy + 30 -0.258434 1 Sb dxz 22 0.239394 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.251938D+00 + MO Center= 7.5D-16, 4.1D-16, 1.8D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.456867 1 Sb dxy 32 -0.893027 1 Sb dyz - 30 0.708660 1 Sb dxz 23 -0.530850 1 Sb dxy - 26 0.325399 1 Sb dyz 24 -0.258220 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.651847D+00 - MO Center= 9.5D-17, 3.6D-16, 1.6D-16, r^2= 3.4D-01 + 30 0.941473 1 Sb dxz 32 0.764424 1 Sb dyz + 33 0.702956 1 Sb dzz 28 -0.676400 1 Sb dxx + 24 -0.348227 1 Sb dxz 26 -0.282741 1 Sb dyz + 27 -0.260005 1 Sb dzz 22 0.250183 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.251938D+00 + MO Center= 1.3D-16, -3.7D-16, 3.8D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.611983 1 Sb dyz 29 0.887766 1 Sb dxy - 26 -0.587371 1 Sb dyz 23 -0.323482 1 Sb dxy - 30 0.203309 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.651847D+00 - MO Center= -5.8D-16, 7.5D-17, 2.6D-16, r^2= 3.4D-01 + 32 1.581222 1 Sb dyz 30 -0.841006 1 Sb dxz + 26 -0.584853 1 Sb dyz 24 0.311066 1 Sb dxz + 29 0.305993 1 Sb dxy 28 0.152448 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.251938D+00 + MO Center= -7.9D-17, -7.7D-17, -1.4D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.969200 1 Sb dxx 33 -0.872852 1 Sb dzz - 22 -0.353155 1 Sb dxx 27 0.318048 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.651847D+00 - MO Center= -1.4D-16, 1.1D-16, -1.2D-16, r^2= 3.4D-01 + 30 1.230023 1 Sb dxz 29 0.857434 1 Sb dxy + 33 -0.576849 1 Sb dzz 24 -0.454954 1 Sb dxz + 28 0.376670 1 Sb dxx 32 0.324952 1 Sb dyz + 23 -0.317143 1 Sb dxy 27 0.213361 1 Sb dzz + 31 0.200178 1 Sb dyy + + Vector 23 Occ=1.000000D+00 E=-1.251938D+00 + MO Center= -3.0D-16, -2.7D-16, 2.5D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.064483 1 Sb dyy 33 -0.616390 1 Sb dzz - 28 -0.448093 1 Sb dxx 25 -0.387874 1 Sb dyy - 27 0.224599 1 Sb dzz 22 0.163275 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.579206D-01 - MO Center= 8.0D-15, 3.3D-16, 3.2D-15, r^2= 1.9D+00 + 29 1.594670 1 Sb dxy 23 -0.589827 1 Sb dxy + 30 -0.457984 1 Sb dxz 32 -0.437543 1 Sb dyz + 33 0.359185 1 Sb dzz 28 -0.293554 1 Sb dxx + 24 0.169397 1 Sb dxz 26 0.161836 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-3.740214D-01 + MO Center= -7.3D-15, 4.4D-16, -7.0D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.683438 1 Sb s 5 0.481826 1 Sb s - 6 0.386910 1 Sb s 3 0.245382 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-7.002652D-02 - MO Center= 4.4D-16, 1.2D-14, 3.5D-16, r^2= 6.4D+00 + 4 0.667763 1 Sb s 5 0.660844 1 Sb s + 6 0.377276 1 Sb s 3 0.260152 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.032562D-01 + MO Center= -3.4D-15, 6.8D-15, 4.6D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.906713 1 Sb py 21 0.338863 1 Sb pz - 19 -0.188488 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-7.002652D-02 - MO Center= 5.9D-14, -1.2D-14, 6.2D-14, r^2= 6.4D+00 + 18 0.920763 1 Sb pz 15 -0.454254 1 Sb pz + 12 0.205465 1 Sb pz 21 -0.202480 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.032562D-01 + MO Center= -1.3D-15, 3.0D-16, -5.9D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.726524 1 Sb pz 19 0.652843 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-7.002652D-02 - MO Center= -2.9D-14, -1.1D-14, 2.2D-14, r^2= 6.4D+00 + 16 0.920513 1 Sb px 13 -0.454130 1 Sb px + 10 0.205410 1 Sb px 19 -0.202425 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.032562D-01 + MO Center= -5.1D-16, -5.5D-15, -1.1D-14, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.714670 1 Sb px 21 -0.574299 1 Sb pz - 20 0.363197 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 4.828149D-02 - MO Center= -6.3D-15, 8.4D-16, -4.0D-14, r^2= 6.7D+00 + 17 0.928970 1 Sb py 14 -0.458303 1 Sb py + 11 0.207297 1 Sb py 20 -0.204285 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 2.170093D-01 + MO Center= -7.1D-14, -5.4D-14, -1.3D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.677753 1 Sb s 5 -1.844534 1 Sb s - 34 -1.552561 1 Sb dxx 37 -1.552561 1 Sb dyy - 39 -1.552561 1 Sb dzz 28 -0.582062 1 Sb dxx - 31 -0.582062 1 Sb dyy 33 -0.582062 1 Sb dzz - 4 -0.424781 1 Sb s 3 -0.347228 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.603179D-01 - MO Center= 7.8D-15, 1.4D-14, -9.1D-15, r^2= 3.8D+00 + 6 3.335143 1 Sb s 5 -2.097108 1 Sb s + 34 -0.501768 1 Sb dxx 37 -0.501768 1 Sb dyy + 39 -0.501768 1 Sb dzz 3 -0.317764 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.308536D-01 + MO Center= 1.1D-14, 1.2D-14, 4.2D-14, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.400861 1 Sb py 20 0.894360 1 Sb py - 14 -0.553004 1 Sb py 16 0.504850 1 Sb px - 19 0.322314 1 Sb px 11 0.244326 1 Sb py - 13 -0.199295 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.603179D-01 - MO Center= 1.6D-14, -1.2D-14, -1.7D-14, r^2= 3.8D+00 + 21 1.289360 1 Sb pz 18 1.109042 1 Sb pz + 15 -0.370168 1 Sb pz 20 0.340099 1 Sb py + 17 0.292536 1 Sb py 19 0.241807 1 Sb px + 16 0.207990 1 Sb px 12 0.160506 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.308536D-01 + MO Center= 6.3D-14, 4.3D-14, -3.9D-14, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.113704 1 Sb px 18 -0.925936 1 Sb pz - 19 0.711029 1 Sb px 21 -0.591151 1 Sb pz - 13 -0.439646 1 Sb px 15 0.365523 1 Sb pz - 17 -0.353362 1 Sb py 20 -0.225599 1 Sb py - 10 0.194243 1 Sb px 12 -0.161494 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.603179D-01 - MO Center= -2.6D-14, 1.5D-14, -4.1D-14, r^2= 3.8D+00 + 19 1.109702 1 Sb px 16 0.954509 1 Sb px + 20 0.675260 1 Sb py 17 0.580824 1 Sb py + 21 -0.386229 1 Sb pz 18 -0.332214 1 Sb pz + 13 -0.318589 1 Sb px 14 -0.193863 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.308536D-01 + MO Center= -3.3D-16, -2.6D-15, -9.8D-15, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.166159 1 Sb pz 16 0.852847 1 Sb px - 21 0.744518 1 Sb pz 19 0.544488 1 Sb px - 15 -0.460354 1 Sb pz 17 -0.367808 1 Sb py - 13 -0.336670 1 Sb px 20 -0.234822 1 Sb py - 12 0.203392 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.089796D-01 - MO Center= -1.4D-14, -4.7D-16, -1.3D-15, r^2= 2.8D+00 + 20 1.124697 1 Sb py 17 0.967407 1 Sb py + 19 -0.739377 1 Sb px 16 -0.635975 1 Sb px + 14 -0.322894 1 Sb py 13 0.212271 1 Sb px + 21 -0.158002 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.820540D-01 + MO Center= 2.7D-15, 3.2D-15, 9.3D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.742962 1 Sb dxy 29 -0.523772 1 Sb dxy - 36 -0.433573 1 Sb dxz 38 0.193290 1 Sb dyz - 23 0.173374 1 Sb dxy - - Vector 33 Occ=0.000000D+00 E= 3.089796D-01 - MO Center= -7.2D-15, 4.2D-16, 5.6D-15, r^2= 2.8D+00 + 35 1.759356 1 Sb dxy 29 -0.568138 1 Sb dxy + 36 0.341249 1 Sb dxz 23 0.191733 1 Sb dxy + 38 0.164118 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 2.820540D-01 + MO Center= 1.1D-14, 1.1D-16, 7.1D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.742084 1 Sb dxz 30 -0.523508 1 Sb dxz - 35 0.405262 1 Sb dxy 38 0.253321 1 Sb dyz - 24 0.173287 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 3.089796D-01 - MO Center= -3.1D-15, 5.2D-15, 1.9D-14, r^2= 2.8D+00 + 34 0.914073 1 Sb dxx 39 -0.881090 1 Sb dzz + 28 -0.295176 1 Sb dxx 33 0.284525 1 Sb dzz + 36 0.174453 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.820540D-01 + MO Center= 6.3D-15, 9.5D-15, 1.4D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.778126 1 Sb dyz 32 -0.534339 1 Sb dyz - 35 -0.247203 1 Sb dxy 36 -0.201055 1 Sb dxz - 26 0.176872 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 3.089796D-01 - MO Center= -1.8D-15, -1.3D-14, -2.8D-15, r^2= 2.8D+00 + 37 1.034623 1 Sb dyy 39 -0.556018 1 Sb dzz + 34 -0.478605 1 Sb dxx 31 -0.334105 1 Sb dyy + 33 0.179552 1 Sb dzz 36 -0.177355 1 Sb dxz + 28 0.154553 1 Sb dxx + + Vector 35 Occ=0.000000D+00 E= 2.820540D-01 + MO Center= -5.9D-15, -9.2D-15, 2.0D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.033412 1 Sb dyy 39 -0.638609 1 Sb dzz - 34 -0.394803 1 Sb dxx 31 -0.310548 1 Sb dyy - 33 0.191906 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 3.089796D-01 - MO Center= -4.8D-15, 3.4D-16, 3.2D-15, r^2= 2.8D+00 + 38 1.730378 1 Sb dyz 32 -0.558780 1 Sb dyz + 36 0.453222 1 Sb dxz 35 -0.248488 1 Sb dxy + 26 0.188575 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 2.820540D-01 + MO Center= -3.8D-15, -1.5D-15, 1.2D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.965342 1 Sb dxx 39 -0.824581 1 Sb dzz - 28 -0.290092 1 Sb dxx 33 0.247792 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 6.786289D-01 - MO Center= -1.2D-15, 7.7D-16, -5.8D-15, r^2= 3.6D+00 + 36 1.696560 1 Sb dxz 30 -0.547860 1 Sb dxz + 38 -0.485141 1 Sb dyz 35 -0.302501 1 Sb dxy + 24 0.184890 1 Sb dxz 32 0.156664 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 8.024913D-01 + MO Center= -6.5D-16, -3.5D-15, 4.7D-16, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.280719 1 Sb s 34 -2.526265 1 Sb dxx - 37 -2.526265 1 Sb dyy 39 -2.526265 1 Sb dzz - 5 1.258835 1 Sb s 28 -1.252498 1 Sb dxx - 31 -1.252498 1 Sb dyy 33 -1.252498 1 Sb dzz - 4 -0.919681 1 Sb s - + 6 6.940815 1 Sb s 34 -2.882640 1 Sb dxx + 37 -2.882640 1 Sb dyy 39 -2.882640 1 Sb dzz + 28 -1.259052 1 Sb dxx 31 -1.259052 1 Sb dyy + 33 -1.259052 1 Sb dzz 4 -0.823614 1 Sb s + 5 0.349093 1 Sb s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 4 6 9 7 9 11 - overlap 1.000 1.000 0.829 0.802 0.925 1.000 0.638 0.744 0.696 0.979 + beta 1 2 3 5 4 6 9 8 7 11 + overlap 1.000 1.000 0.757 0.783 0.886 1.000 0.959 0.791 0.750 0.817 alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 13 14 15 16 17 18 20 21 - overlap 0.918 0.994 0.696 0.761 1.000 0.771 0.739 0.950 0.883 0.780 + beta 12 13 10 12 15 16 17 18 19 22 + overlap 0.713 0.786 0.756 0.608 1.000 0.775 0.727 0.952 0.967 0.791 alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 22 23 24 27 26 25 28 30 29 - overlap 0.785 0.815 0.832 0.998 0.690 0.679 0.768 0.984 0.701 0.559 + beta 21 23 22 24 27 26 25 28 31 29 + overlap 0.846 0.840 0.605 1.000 0.915 0.958 0.907 0.963 0.986 0.968 alpha 31 32 33 34 35 36 37 38 39 - beta 31 32 33 34 35 36 37 38 39 - overlap 0.642 0.977 0.957 0.939 0.892 0.892 0.984 0.999 1.000 + beta 30 34 33 35 36 32 37 38 39 + overlap 0.980 0.693 0.737 0.959 0.947 0.902 0.963 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7562 (Exact = 3.7500) - - - Task times cpu: 30.4s wall: 30.5s + = 3.7510 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 8 8 8 0.0 0.0 0.0 4.01E-4 4.03E-4 4.06E-4 5.07E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 8 8 8 1.5 1.5 1.5 1.5 1.5 1.5 0.19 0.0 0.0 0.0 +dft:xcrho 72 82 96 0.24 0.25 0.26 0.24 0.25 0.26 2.69E-3 0.0 0.0 0.0 +dft:tabcd 72 82 96 0.32 0.33 0.35 0.32 0.33 0.35 3.68E-3 0.0 0.0 0.0 +dft:ebf 72 82 96 8.20E-2 8.90E-2 0.10 8.24E-2 8.59E-2 9.42E-2 9.81E-4 0.0 0.0 0.0 +dft:excf 72 82 96 1.10E-2 1.42E-2 2.00E-2 1.34E-2 1.42E-2 1.52E-2 1.58E-4 0.0 0.0 0.0 +dft:diag 17 17 17 2.00E-3 2.00E-3 2.00E-3 4.31E-3 4.31E-3 4.31E-3 2.54E-4 0.0 0.0 0.0 +dft:vcoul 8 8 8 0.0 0.0 0.0 6.39E-5 6.83E-5 7.30E-5 9.12E-6 0.0 0.0 0.0 +dft:bld12 16 16 16 0.0 5.00E-4 1.00E-3 2.57E-3 2.57E-3 2.58E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 8 8 8 7.00E-3 7.25E-3 8.00E-3 8.34E-3 8.34E-3 8.34E-3 1.04E-3 0.0 0.0 0.0 +dft:fockb 8 8 8 1.5 1.5 1.5 1.5 1.5 1.5 0.19 0.0 0.0 0.0 +dft:dgemm 121 121 121 7.00E-3 7.50E-3 8.00E-3 7.58E-3 7.71E-3 7.76E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.07E-2 1.30E-2 1.29E-2 1.29E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.7 1.7 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 +dft:total 1 1 1 1.7 1.7 1.8 1.8 1.8 1.8 1.8 0.0 0.0 0.0 + + The average no. of pstat calls per process was 5.26D+02 + with a timing overhead of 2.10D-04s + Task times cpu: 1.8s wall: 1.8s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.401500 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F T T F 0.000000 1.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -65384,12 +13711,12 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + Hartree-Fock (Exact) Exchange 0.402 + SOGGA11-X gradient correction 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -65401,7 +13728,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -65416,7 +13743,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -65425,18 +13752,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.52230000 Hartree-Fock Exchange - 1.00000000 M08-HX (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -6312.62469178 - + Non-variational initial energy ------------------------------ @@ -65445,982 +13766,422 @@ set dft:direct F 2-e energy = 2378.755459 HOMO = -0.153665 LUMO = -0.153665 + + Time after variat. SCF: 25.2 + Time prior to 1st pass: 25.2 - Time after variat. SCF: 2377.1 - Time prior to 1st pass: 2377.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 + Heap Space remaining (MW): 13.01 13008244 Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.6238848339 -6.32D+03 1.50D-02 3.09D+00 2380.4 - 8.60D-03 3.08D+00 - d= 0,ls=0.0,diis 2 -6315.6464771517 -2.26D-02 1.78D-03 1.17D-03 2383.7 - 3.76D-03 1.17D-03 - d= 0,ls=0.0,diis 3 -6315.6471675567 -6.90D-04 8.41D-04 1.18D-04 2386.9 - 4.66D-04 9.59D-05 - d= 0,ls=0.0,diis 4 -6315.6472281418 -6.06D-05 1.58D-04 1.47D-06 2390.1 - 3.27D-04 3.72D-06 - d= 0,ls=0.0,diis 5 -6315.6472320598 -3.92D-06 2.30D-05 1.25D-08 2393.3 - 4.53D-05 4.99D-08 - d= 0,ls=0.0,diis 6 -6315.6472321149 -5.51D-08 1.03D-06 3.43D-11 2396.5 - 6.98D-07 2.98D-11 + d= 0,ls=0.0,diis 1 -6309.7692741140 -6.31D+03 1.12D-02 7.96D-01 25.4 + 6.50D-03 7.92D-01 + d= 0,ls=0.0,diis 2 -6309.7803787617 -1.11D-02 2.25D-03 9.19D-04 25.6 + 1.68D-03 5.81D-04 + d= 0,ls=0.0,diis 3 -6309.7808177114 -4.39D-04 7.03D-04 1.31D-04 25.8 + 4.87D-04 1.32D-04 + d= 0,ls=0.0,diis 4 -6309.7808835959 -6.59D-05 5.63D-05 2.76D-07 26.0 + 1.91D-04 6.99D-07 + d= 0,ls=0.0,diis 5 -6309.7808845109 -9.15D-07 1.25D-05 8.41D-09 26.2 + 6.56D-05 5.25D-08 + d= 0,ls=0.0,diis 6 -6309.7808845760 -6.50D-08 1.42D-06 1.50D-10 26.4 + 4.61D-06 1.53D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -6315.647232114902 - One electron energy = -8691.756794275783 - Coulomb energy = 2542.621811607534 - Exchange-Corr. energy = -166.512249446653 + Total DFT energy = -6309.780884575958 + One electron energy = -8690.965912323371 + Coulomb energy = 2541.826897836793 + Exchange-Corr. energy = -160.641870089381 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 51.000000067475 - - Total iterative time = 19.3s + Numeric. integr. density = 51.000000089717 + Total iterative time = 1.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.009769D+01 - MO Center= 5.0D-16, 2.6D-17, -4.0D-16, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-1.986759D+01 + MO Center= 1.5D-17, 7.4D-17, -3.9D-13, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.975474 1 Sb dxx 27 -0.641564 1 Sb dzz - 25 -0.333910 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.508942D+00 - MO Center= -1.6D-16, -2.6D-16, 2.4D-17, r^2= 2.1D-01 + 27 0.993096 1 Sb dzz 25 -0.498603 1 Sb dyy + 22 -0.494493 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-5.448838D+00 + MO Center= -9.1D-17, -3.7D-16, 1.4D-11, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.158607 1 Sb s 3 0.699218 1 Sb s - 2 -0.264455 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.050654D+00 - MO Center= 8.8D-17, 4.2D-16, -2.9D-16, r^2= 2.4D-01 + 4 1.190792 1 Sb s 3 0.700130 1 Sb s + 2 -0.263285 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.960432D+00 + MO Center= 6.3D-16, 2.5D-16, 5.7D-12, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.160560 1 Sb pz 12 -0.687733 1 Sb pz - 9 -0.201578 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.050654D+00 - MO Center= 6.4D-17, -2.3D-16, -3.0D-16, r^2= 2.4D-01 + 13 1.152426 1 Sb px 10 -0.682612 1 Sb px + 14 0.201405 1 Sb py 7 -0.199971 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-3.960432D+00 + MO Center= 1.5D-16, -8.1D-16, 5.7D-12, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.163015 1 Sb py 11 -0.689188 1 Sb py - 8 -0.202004 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.050654D+00 - MO Center= -7.5D-16, -1.8D-16, 3.3D-17, r^2= 2.4D-01 + 14 1.152426 1 Sb py 11 -0.682612 1 Sb py + 13 -0.201405 1 Sb px 8 -0.199971 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.960432D+00 + MO Center= -1.6D-15, 5.2D-16, -5.9D-12, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.155351 1 Sb px 10 -0.684646 1 Sb px - 7 -0.200673 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.526627D+00 - MO Center= 1.7D-16, -5.1D-17, 1.4D-17, r^2= 3.5D-01 + 15 1.169893 1 Sb pz 12 -0.692958 1 Sb pz + 9 -0.203002 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.442766D+00 + MO Center= 4.9D-16, 3.4D-16, -1.2D-19, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.824712 1 Sb dxy 23 -0.669119 1 Sb dxy - 30 -0.224034 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.526627D+00 - MO Center= 4.0D-17, -4.2D-16, -8.7D-17, r^2= 3.5D-01 + 29 1.836524 1 Sb dxy 23 -0.676395 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.442766D+00 + MO Center= 5.4D-16, 1.0D-15, -3.3D-19, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.830237 1 Sb dyz 26 -0.671146 1 Sb dyz - 30 -0.158574 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.526627D+00 - MO Center= 3.7D-16, 7.4D-17, 2.4D-16, r^2= 3.5D-01 + 28 0.918168 1 Sb dxx 31 -0.918356 1 Sb dyy + 22 -0.338163 1 Sb dxx 25 0.338232 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.442766D+00 + MO Center= -3.1D-17, -7.3D-17, -3.8D-12, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.815683 1 Sb dxz 24 -0.665809 1 Sb dxz - 29 0.213351 1 Sb dxy 32 0.171427 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.526627D+00 - MO Center= 7.3D-16, 4.9D-16, -7.0D-17, r^2= 3.5D-01 + 30 1.807018 1 Sb dxz 24 -0.665528 1 Sb dxz + 32 0.332285 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.442766D+00 + MO Center= -5.2D-16, -2.0D-16, -3.8D-12, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.042647 1 Sb dzz 28 -0.686713 1 Sb dxx - 27 -0.382337 1 Sb dzz 31 -0.355934 1 Sb dyy - 22 0.251817 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.526627D+00 - MO Center= -1.3D-16, 8.5D-16, -2.3D-18, r^2= 3.5D-01 + 32 1.807018 1 Sb dyz 26 -0.665528 1 Sb dyz + 30 -0.332285 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.442766D+00 + MO Center= -1.8D-16, 3.6D-17, -5.0D-12, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.000508 1 Sb dyy 28 -0.809829 1 Sb dxx - 25 -0.366885 1 Sb dyy 22 0.296963 1 Sb dxx - 33 -0.190679 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-5.767238D-01 - MO Center= -1.6D-15, -5.6D-15, -2.5D-15, r^2= 1.7D+00 + 33 1.060775 1 Sb dzz 28 -0.530551 1 Sb dxx + 31 -0.530224 1 Sb dyy 27 -0.390685 1 Sb dzz + 22 0.195403 1 Sb dxx 25 0.195282 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-5.438698D-01 + MO Center= 9.4D-17, -4.5D-15, 1.8D-10, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.658736 1 Sb s 4 0.512685 1 Sb s - 6 0.371611 1 Sb s 3 0.241256 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.735587D-01 - MO Center= -5.9D-16, -2.3D-15, -3.1D-16, r^2= 2.7D+00 + 5 0.660077 1 Sb s 6 0.490002 1 Sb s + 4 0.470445 1 Sb s 3 0.231497 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.442653D-01 + MO Center= -3.9D-16, -6.4D-16, 7.7D-12, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.889407 1 Sb pz 15 -0.444575 1 Sb pz - 21 -0.239646 1 Sb pz 12 0.200849 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-2.735587D-01 - MO Center= -5.5D-15, -1.3D-15, -9.3D-16, r^2= 2.7D+00 + 18 0.864214 1 Sb pz 15 -0.437561 1 Sb pz + 21 -0.278836 1 Sb pz 12 0.197834 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.442653D-01 + MO Center= -2.8D-16, 5.4D-15, 8.9D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.871856 1 Sb py 14 -0.435802 1 Sb py - 20 -0.234916 1 Sb py 11 0.196885 1 Sb py - 16 0.189880 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-2.735587D-01 - MO Center= -1.3D-14, -7.0D-15, 2.9D-15, r^2= 2.7D+00 + 17 0.752900 1 Sb py 16 -0.424273 1 Sb px + 14 -0.381201 1 Sb py 20 -0.242921 1 Sb py + 13 0.214814 1 Sb px 11 0.172352 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-2.442653D-01 + MO Center= -1.1D-14, -2.2D-15, 8.9D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.875580 1 Sb px 13 -0.437664 1 Sb px - 19 -0.235920 1 Sb px 10 0.197726 1 Sb px - 17 -0.182872 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.200548D-01 - MO Center= -1.2D-14, -4.0D-14, 8.1D-15, r^2= 6.3D+00 + 16 0.752900 1 Sb px 17 0.424273 1 Sb py + 13 -0.381201 1 Sb px 19 -0.242921 1 Sb px + 14 -0.214814 1 Sb py 10 0.172352 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.069232D-01 + MO Center= 8.4D-14, -1.0D-14, -2.2D-09, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.094617 1 Sb s 5 -1.890350 1 Sb s - 34 -1.277363 1 Sb dxx 37 -1.277363 1 Sb dyy - 39 -1.277363 1 Sb dzz 28 -0.509241 1 Sb dxx - 31 -0.509241 1 Sb dyy 33 -0.509241 1 Sb dzz - 4 -0.427135 1 Sb s 3 -0.347843 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.451150D-01 - MO Center= 1.9D-15, 1.5D-14, -2.2D-14, r^2= 7.6D+00 + 6 5.162180 1 Sb s 5 -1.885464 1 Sb s + 34 -1.310592 1 Sb dxx 37 -1.310592 1 Sb dyy + 39 -1.310592 1 Sb dzz 28 -0.524343 1 Sb dxx + 31 -0.524343 1 Sb dyy 33 -0.524343 1 Sb dzz + 4 -0.441284 1 Sb s 3 -0.348426 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.518486D-01 + MO Center= 6.9D-15, 1.2D-14, 2.0D-09, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.952574 1 Sb pz 20 0.941825 1 Sb py - 18 -0.840896 1 Sb pz 17 0.831407 1 Sb py - 15 0.283757 1 Sb pz 14 -0.280555 1 Sb py - 19 -0.159725 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.451150D-01 - MO Center= 1.6D-15, 4.1D-15, 1.2D-14, r^2= 7.6D+00 + 21 1.341884 1 Sb pz 18 1.215147 1 Sb pz + 15 -0.413844 1 Sb pz 12 0.179384 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.518486D-01 + MO Center= -8.3D-14, 2.0D-14, -2.0D-11, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.920793 1 Sb pz 20 0.845210 1 Sb py - 18 0.812841 1 Sb pz 17 0.746119 1 Sb py - 19 -0.507644 1 Sb px 16 -0.448129 1 Sb px - 15 -0.274290 1 Sb pz 14 -0.251775 1 Sb py - 13 0.151219 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.451150D-01 - MO Center= 2.1D-14, 1.3D-15, 1.3D-14, r^2= 7.6D+00 + 19 1.300225 1 Sb px 16 1.177423 1 Sb px + 13 -0.400996 1 Sb px 20 -0.331765 1 Sb py + 17 -0.300431 1 Sb py 10 0.173815 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.518486D-01 + MO Center= -1.2D-14, -1.7D-14, -2.0D-11, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.239648 1 Sb px 16 1.094314 1 Sb px - 20 0.467471 1 Sb py 17 0.412665 1 Sb py - 13 -0.369272 1 Sb px 21 0.254335 1 Sb pz - 18 0.224517 1 Sb pz 10 0.159962 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.472718D-01 - MO Center= -1.8D-16, 3.1D-16, -1.3D-15, r^2= 2.8D+00 + 20 1.300225 1 Sb py 17 1.177423 1 Sb py + 14 -0.400996 1 Sb py 19 0.331765 1 Sb px + 16 0.300431 1 Sb px 11 0.173815 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.690614D-01 + MO Center= 2.2D-14, 1.5D-14, -7.0D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.788389 1 Sb dyz 32 -0.574077 1 Sb dyz - 35 0.250822 1 Sb dxy 26 0.192148 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.472718D-01 - MO Center= -2.5D-15, -8.5D-16, -9.4D-15, r^2= 2.8D+00 + 36 1.691341 1 Sb dxz 38 0.633212 1 Sb dyz + 30 -0.552336 1 Sb dxz 32 -0.206786 1 Sb dyz + 24 0.185832 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.690614D-01 + MO Center= 1.7D-14, -2.5D-14, -7.0D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.798890 1 Sb dxz 30 -0.577448 1 Sb dxz - 24 0.193276 1 Sb dxz 35 0.161866 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.472718D-01 - MO Center= -3.5D-15, 2.1D-14, -1.3D-15, r^2= 2.8D+00 + 38 1.691341 1 Sb dyz 36 -0.633212 1 Sb dxz + 32 -0.552336 1 Sb dyz 30 0.206786 1 Sb dxz + 26 0.185832 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 2.690614D-01 + MO Center= -1.3D-14, 1.7D-14, -9.3D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.781346 1 Sb dxy 29 -0.571816 1 Sb dxy - 38 -0.252732 1 Sb dyz 23 0.191392 1 Sb dxy - 36 -0.158868 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.472718D-01 - MO Center= 1.1D-14, 1.6D-14, 4.3D-15, r^2= 2.8D+00 + 39 1.042669 1 Sb dzz 34 -0.521064 1 Sb dxx + 37 -0.521605 1 Sb dyy 33 -0.340502 1 Sb dzz + 28 0.170162 1 Sb dxx 31 0.170339 1 Sb dyy + + Vector 35 Occ=0.000000D+00 E= 2.690614D-01 + MO Center= -6.3D-15, -3.1D-15, -3.3D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.019380 1 Sb dyy 34 -0.700020 1 Sb dxx - 31 -0.327223 1 Sb dyy 39 -0.319359 1 Sb dzz - 28 0.224708 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.472718D-01 - MO Center= 3.0D-15, -8.3D-16, -1.4D-15, r^2= 2.8D+00 + 35 1.805955 1 Sb dxy 29 -0.589766 1 Sb dxy + 23 0.198425 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.690614D-01 + MO Center= -3.1D-15, -6.0D-15, -6.2D-18, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.992696 1 Sb dzz 34 -0.772921 1 Sb dxx - 33 -0.318658 1 Sb dzz 28 0.248110 1 Sb dxx - 37 -0.219775 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.449568D-01 - MO Center= 9.4D-18, 9.1D-16, 1.9D-16, r^2= 4.0D+00 + 34 0.903145 1 Sb dxx 37 -0.902841 1 Sb dyy + 28 -0.294938 1 Sb dxx 31 0.294838 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.873707D-01 + MO Center= -8.7D-16, -6.5D-16, 7.6D-11, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.762502 1 Sb s 34 -2.612355 1 Sb dxx - 37 -2.612355 1 Sb dyy 39 -2.612355 1 Sb dzz - 28 -1.097010 1 Sb dxx 31 -1.097010 1 Sb dyy - 33 -1.097010 1 Sb dzz 5 0.847345 1 Sb s - 4 -0.599803 1 Sb s - - + 6 5.676507 1 Sb s 34 -2.585409 1 Sb dxx + 37 -2.585409 1 Sb dyy 39 -2.585409 1 Sb dzz + 28 -1.059859 1 Sb dxx 31 -1.059859 1 Sb dyy + 33 -1.059859 1 Sb dzz 5 0.839213 1 Sb s + 4 -0.548560 1 Sb s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.009458D+01 - MO Center= -1.7D-16, 1.9D-17, 4.1D-17, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-1.986488D+01 + MO Center= 1.3D-16, -2.5D-16, -3.7D-13, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 -0.893649 1 Sb dzz 22 0.822519 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.497298D+00 - MO Center= 5.2D-17, -3.7D-16, -1.1D-16, r^2= 2.1D-01 + 27 0.993114 1 Sb dzz 22 -0.495435 1 Sb dxx + 25 -0.497680 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.439184D+00 + MO Center= -1.9D-17, -4.7D-16, 1.3D-11, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.159438 1 Sb s 3 0.699732 1 Sb s - 2 -0.264751 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.036682D+00 - MO Center= 4.4D-17, -2.9D-16, -8.3D-17, r^2= 2.4D-01 + 4 1.183590 1 Sb s 3 0.699639 1 Sb s + 2 -0.263247 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.948935D+00 + MO Center= 9.2D-16, 1.5D-15, 5.2D-12, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.170766 1 Sb pz 12 -0.693642 1 Sb pz - 9 -0.203309 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.036682D+00 - MO Center= 2.5D-16, 7.2D-16, -3.4D-16, r^2= 2.4D-01 + 14 1.047483 1 Sb py 11 -0.620354 1 Sb py + 13 0.522980 1 Sb px 10 -0.309726 1 Sb px + 8 -0.181731 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.948935D+00 + MO Center= -1.1D-15, 6.2D-16, 5.2D-12, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.095387 1 Sb py 11 -0.648982 1 Sb py - 13 -0.414379 1 Sb px 10 0.245507 1 Sb px - 8 -0.190219 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.036682D+00 - MO Center= 3.0D-16, -6.8D-17, -8.7D-17, r^2= 2.4D-01 + 13 1.047484 1 Sb px 10 -0.620354 1 Sb px + 14 -0.522980 1 Sb py 11 0.309726 1 Sb py + 7 -0.181731 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.948935D+00 + MO Center= 7.1D-17, -2.1D-15, -5.7D-12, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.095093 1 Sb px 10 -0.648808 1 Sb px - 14 0.414119 1 Sb py 11 -0.245353 1 Sb py - 7 -0.190168 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.509002D+00 - MO Center= 9.4D-16, 3.6D-16, 8.5D-18, r^2= 3.4D-01 + 15 1.170782 1 Sb pz 12 -0.693375 1 Sb pz + 9 -0.203122 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.428066D+00 + MO Center= 3.0D-16, 4.4D-16, -5.8D-20, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.669329 1 Sb dxy 30 0.779895 1 Sb dxz - 23 -0.611889 1 Sb dxy 24 -0.285869 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.509002D+00 - MO Center= -4.6D-16, 1.1D-16, -3.7D-17, r^2= 3.4D-01 + 29 1.844335 1 Sb dxy 23 -0.678976 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.428066D+00 + MO Center= 2.2D-16, -7.1D-16, -1.2D-19, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.527115 1 Sb dxz 29 -0.755109 1 Sb dxy - 32 -0.708270 1 Sb dyz 24 -0.559761 1 Sb dxz - 23 0.276784 1 Sb dxy 26 0.259615 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.509002D+00 - MO Center= -3.6D-16, -5.6D-16, 1.0D-15, r^2= 3.4D-01 + 28 0.922099 1 Sb dxx 31 -0.922235 1 Sb dyy + 22 -0.339463 1 Sb dxx 25 0.339513 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.428066D+00 + MO Center= 2.7D-17, -4.8D-16, -5.0D-12, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.703144 1 Sb dyz 30 0.676111 1 Sb dxz - 26 -0.624284 1 Sb dyz 24 -0.247827 1 Sb dxz - 29 -0.227692 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.509002D+00 - MO Center= -2.4D-17, -7.5D-17, 1.7D-16, r^2= 3.4D-01 + 30 1.841171 1 Sb dxz 24 -0.677811 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.428066D+00 + MO Center= -2.3D-16, 1.3D-16, -5.0D-12, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.948390 1 Sb dyy 33 -0.894144 1 Sb dzz - 25 -0.347630 1 Sb dyy 27 0.327747 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.509002D+00 - MO Center= -3.2D-16, 1.6D-16, 1.9D-16, r^2= 3.4D-01 + 32 1.841171 1 Sb dyz 26 -0.677811 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.428066D+00 + MO Center= -3.3D-18, 1.5D-16, -6.7D-12, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.063567 1 Sb dxx 33 -0.576742 1 Sb dzz - 31 -0.486825 1 Sb dyy 22 -0.389849 1 Sb dxx - 27 0.211404 1 Sb dzz 25 0.178445 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-4.481917D-01 - MO Center= -2.7D-15, -5.4D-15, -1.5D-15, r^2= 1.8D+00 + 33 1.064887 1 Sb dzz 28 -0.532561 1 Sb dxx + 31 -0.532326 1 Sb dyy 27 -0.392029 1 Sb dzz + 22 0.196058 1 Sb dxx 25 0.195971 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-4.112528D-01 + MO Center= 1.4D-15, -2.4D-15, -1.0D-10, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.555816 1 Sb s 5 0.556469 1 Sb s - 6 0.516059 1 Sb s 3 0.231212 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-9.375634D-02 - MO Center= -7.0D-15, 6.8D-16, -2.3D-15, r^2= 4.3D+00 + 5 0.617003 1 Sb s 4 0.564715 1 Sb s + 6 0.473170 1 Sb s 3 0.238436 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-5.406945D-02 + MO Center= 1.5D-16, 7.8D-16, 3.9D-11, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.494090 1 Sb pz 18 -0.411062 1 Sb pz - 20 0.373055 1 Sb py 17 -0.310366 1 Sb py - 15 0.248612 1 Sb pz 14 0.187711 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-9.375634D-02 - MO Center= -1.9D-15, -4.1D-15, -1.7D-15, r^2= 4.3D+00 + 16 0.690749 1 Sb px 19 -0.386238 1 Sb px + 13 -0.367221 1 Sb px 17 -0.258625 1 Sb py + 10 0.166550 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-5.406945D-02 + MO Center= 3.6D-15, -3.0D-15, 3.9D-11, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.401500 1 Sb py 19 -0.339032 1 Sb px - 17 -0.334031 1 Sb py 21 -0.329600 1 Sb pz - 16 0.282061 1 Sb px 18 0.274213 1 Sb pz - 14 0.202023 1 Sb py 13 -0.170591 1 Sb px - 15 -0.165845 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-9.375634D-02 - MO Center= -2.1D-14, 3.4D-15, -1.0D-14, r^2= 4.3D+00 + 17 0.690749 1 Sb py 20 -0.386238 1 Sb py + 14 -0.367221 1 Sb py 16 0.258625 1 Sb px + 11 0.166550 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-5.406945D-02 + MO Center= -2.5D-16, -3.2D-15, 4.1D-11, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.518027 1 Sb px 16 -0.430977 1 Sb px - 20 0.290532 1 Sb py 13 0.260656 1 Sb px - 17 -0.241710 1 Sb py 21 -0.178942 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 9.419313D-02 - MO Center= -4.6D-14, -5.3D-14, -6.7D-14, r^2= 6.6D+00 + 18 0.737578 1 Sb pz 21 -0.412422 1 Sb pz + 15 -0.392117 1 Sb pz 12 0.177841 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.879909D-01 + MO Center= -1.6D-13, 4.7D-14, -8.2D-10, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.549301 1 Sb s 5 -1.809558 1 Sb s - 34 -1.498542 1 Sb dxx 37 -1.498542 1 Sb dyy - 39 -1.498542 1 Sb dzz 28 -0.630612 1 Sb dxx - 31 -0.630612 1 Sb dyy 33 -0.630612 1 Sb dzz - 4 -0.552110 1 Sb s 3 -0.357675 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.386901D-01 - MO Center= 4.5D-15, 2.0D-14, 7.8D-14, r^2= 6.0D+00 + 6 4.974657 1 Sb s 5 -1.910941 1 Sb s + 34 -1.225714 1 Sb dxx 37 -1.225714 1 Sb dyy + 39 -1.225714 1 Sb dzz 28 -0.490233 1 Sb dxx + 31 -0.490233 1 Sb dyy 33 -0.490233 1 Sb dzz + 4 -0.424109 1 Sb s 3 -0.348985 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.294771D-01 + MO Center= 5.5D-13, 1.4D-12, -2.6D-11, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.351473 1 Sb pz 21 1.180646 1 Sb pz - 15 -0.494773 1 Sb pz 17 0.358265 1 Sb py - 20 0.312980 1 Sb py 12 0.216366 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.386901D-01 - MO Center= 1.2D-14, 4.5D-14, -1.2D-14, r^2= 6.0D+00 + 20 1.211848 1 Sb py 17 1.201558 1 Sb py + 19 0.489621 1 Sb px 16 0.485463 1 Sb px + 14 -0.421728 1 Sb py 11 0.183427 1 Sb py + 13 -0.170390 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.294771D-01 + MO Center= -4.4D-14, 1.3D-14, -2.6D-11, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.273758 1 Sb py 20 1.112755 1 Sb py - 14 -0.466322 1 Sb py 16 0.457672 1 Sb px - 19 0.399822 1 Sb px 18 -0.353811 1 Sb pz - 21 -0.309090 1 Sb pz 11 0.203924 1 Sb py - 13 -0.167553 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.386901D-01 - MO Center= 2.8D-14, -7.1D-15, 3.8D-15, r^2= 6.0D+00 + 19 1.211850 1 Sb px 16 1.201560 1 Sb px + 20 -0.489621 1 Sb py 17 -0.485463 1 Sb py + 13 -0.421729 1 Sb px 10 0.183428 1 Sb px + 14 0.170390 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.294771D-01 + MO Center= -3.6D-13, -1.5D-12, 9.1D-10, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.321124 1 Sb px 19 1.154134 1 Sb px - 13 -0.483662 1 Sb px 17 -0.454194 1 Sb py - 20 -0.396784 1 Sb py 10 0.211507 1 Sb px - 14 0.166280 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 3.119319D-01 - MO Center= 1.3D-15, 8.4D-15, -4.2D-15, r^2= 2.8D+00 + 21 1.307021 1 Sb pz 18 1.295923 1 Sb pz + 15 -0.454849 1 Sb pz 12 0.197833 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 3.459449D-01 + MO Center= 1.1D-14, 1.2D-14, -1.2D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.676010 1 Sb dyz 35 -0.632643 1 Sb dxy - 32 -0.519069 1 Sb dyz 36 -0.232175 1 Sb dxz - 29 0.195933 1 Sb dxy 26 0.173088 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 3.119319D-01 - MO Center= 7.5D-15, 8.5D-15, 3.9D-15, r^2= 2.8D+00 + 36 1.716532 1 Sb dxz 38 0.562528 1 Sb dyz + 30 -0.538913 1 Sb dxz 24 0.180594 1 Sb dxz + 32 -0.176608 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 3.459449D-01 + MO Center= 1.4D-15, -8.5D-16, -1.2D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.665218 1 Sb dxy 38 0.660676 1 Sb dyz - 29 -0.515727 1 Sb dxy 36 0.231754 1 Sb dxz - 32 -0.204615 1 Sb dyz 23 0.171974 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 3.119319D-01 - MO Center= -6.1D-16, -1.4D-15, 9.0D-15, r^2= 2.8D+00 + 38 1.716532 1 Sb dyz 36 -0.562529 1 Sb dxz + 32 -0.538913 1 Sb dyz 26 0.180594 1 Sb dyz + 30 0.176608 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.459449D-01 + MO Center= -2.3D-15, 1.5D-15, -1.6D-11, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.776382 1 Sb dxz 30 -0.550155 1 Sb dxz - 35 -0.299941 1 Sb dxy 24 0.183454 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 3.119319D-01 - MO Center= 1.7D-14, -1.3D-15, 5.3D-15, r^2= 2.8D+00 + 39 1.042900 1 Sb dzz 34 -0.521387 1 Sb dxx + 37 -0.521513 1 Sb dyy 33 -0.327423 1 Sb dzz + 28 0.163692 1 Sb dxx 31 0.163731 1 Sb dyy + + Vector 35 Occ=0.000000D+00 E= 3.459449D-01 + MO Center= 6.0D-15, 1.7D-15, 4.6D-18, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.962930 1 Sb dxx 39 -0.828398 1 Sb dzz - 28 -0.298225 1 Sb dxx 33 0.256559 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 3.119319D-01 - MO Center= 9.0D-15, -1.4D-14, -1.6D-15, r^2= 2.8D+00 + 35 1.806352 1 Sb dxy 29 -0.567112 1 Sb dxy + 23 0.190044 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.459449D-01 + MO Center= -2.3D-15, -1.0D-15, 1.2D-19, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.034223 1 Sb dyy 39 -0.633621 1 Sb dzz - 34 -0.400602 1 Sb dxx 31 -0.320304 1 Sb dyy - 33 0.196236 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.811605D-01 - MO Center= 1.1D-16, -3.3D-16, -7.3D-16, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.331094 1 Sb s 34 -2.498610 1 Sb dxx - 37 -2.498610 1 Sb dyy 39 -2.498610 1 Sb dzz - 28 -1.048705 1 Sb dxx 31 -1.048705 1 Sb dyy - 33 -1.048705 1 Sb dzz 5 0.999686 1 Sb s - 4 -0.554610 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 9 8 7 12 - overlap 1.000 1.000 0.955 0.814 0.856 1.000 0.848 0.981 0.864 0.669 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 10 13 14 15 16 17 18 19 21 - overlap 0.826 0.771 0.914 0.912 1.000 0.995 0.895 0.890 0.842 0.892 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 25 27 26 28 30 29 - overlap 0.730 0.722 0.729 0.999 0.829 0.634 0.678 0.996 0.743 0.773 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 31 32 34 33 36 35 37 38 39 - overlap 0.733 0.872 0.965 0.847 0.942 0.942 0.997 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7520 (Exact = 3.7500) - - - Task times cpu: 21.3s wall: 21.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.56790000 Hartree-Fock Exchange - 1.00000000 M08-SO (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 2398.3 - Time prior to 1st pass: 2398.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.4360285364 -6.32D+03 1.50D-02 1.99D+00 2401.5 - 9.43D-03 1.98D+00 - d= 0,ls=0.0,diis 2 -6315.4577654080 -2.17D-02 4.31D-03 2.17D-03 2404.7 - 2.77D-03 1.52D-03 - d= 0,ls=0.0,diis 3 -6315.4589407847 -1.18D-03 1.15D-03 3.40D-04 2407.9 - 7.09D-04 2.55D-04 - d= 0,ls=0.0,diis 4 -6315.4591127051 -1.72D-04 5.80D-05 3.57D-07 2411.1 - 1.12D-04 7.40D-07 - d= 0,ls=0.0,diis 5 -6315.4591134757 -7.71D-07 1.28D-05 8.51D-09 2414.3 - 4.10D-05 5.55D-08 - d= 0,ls=0.0,diis 6 -6315.4591135275 -5.18D-08 2.25D-06 1.58D-10 2417.5 - 3.43D-06 1.79D-10 - - - Total DFT energy = -6315.459113527522 - One electron energy = -8691.980638365631 - Coulomb energy = 2542.852555569717 - Exchange-Corr. energy = -166.331030731609 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000081409 - - Total iterative time = 19.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-2.006582D+01 - MO Center= -3.3D-16, 4.6D-18, 4.3D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.479816 1 Sb dxz 22 -0.465269 1 Sb dxx - 27 0.381677 1 Sb dzz 26 -0.182380 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-5.484415D+00 - MO Center= 6.4D-17, 1.3D-16, -3.4D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.193977 1 Sb s 3 0.701150 1 Sb s - 2 -0.264954 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.028719D+00 - MO Center= 1.8D-16, -2.2D-17, 2.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.059324 1 Sb pz 12 -0.628592 1 Sb pz - 14 -0.492316 1 Sb py 11 0.292136 1 Sb py - 9 -0.184273 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-4.028719D+00 - MO Center= 3.0D-16, -1.9D-16, -2.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.024271 1 Sb py 11 -0.607792 1 Sb py - 15 0.467809 1 Sb pz 13 0.312001 1 Sb px - 12 -0.277593 1 Sb pz 10 -0.185138 1 Sb px - 8 -0.178175 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-4.028719D+00 - MO Center= -4.6D-17, 5.2D-16, 3.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.125699 1 Sb px 10 -0.667979 1 Sb px - 14 -0.271688 1 Sb py 7 -0.195819 1 Sb px - 11 0.161217 1 Sb py 15 -0.155911 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.526926D+00 - MO Center= -2.0D-17, 9.2D-17, -3.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.950712 1 Sb dyy 33 -0.746167 1 Sb dzz - 30 -0.541466 1 Sb dxz 25 -0.349121 1 Sb dyy - 27 0.274008 1 Sb dzz 32 0.274543 1 Sb dyz - 28 -0.204545 1 Sb dxx 24 0.198837 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.526926D+00 - MO Center= -8.4D-17, 8.4D-18, -6.8D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.687231 1 Sb dxz 24 -0.619586 1 Sb dxz - 29 0.412450 1 Sb dxy 31 0.294911 1 Sb dyy - 32 -0.272676 1 Sb dyz 33 -0.240077 1 Sb dzz - 23 -0.151460 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.526926D+00 - MO Center= -4.4D-17, -2.8D-16, 3.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.792515 1 Sb dyz 26 -0.658249 1 Sb dyz - 30 0.368052 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.526926D+00 - MO Center= -7.6D-17, -1.1D-16, -3.3D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.786274 1 Sb dxy 23 -0.655957 1 Sb dxy - 30 -0.332447 1 Sb dxz 32 0.153647 1 Sb dyz - - Vector 23 Occ=1.000000D+00 E=-1.526926D+00 - MO Center= 2.6D-16, -6.0D-17, -5.3D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.040828 1 Sb dxx 33 -0.704105 1 Sb dzz - 22 -0.382214 1 Sb dxx 31 -0.336723 1 Sb dyy - 27 0.258562 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-5.736702D-01 - MO Center= 2.2D-15, 1.7D-15, -1.6D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.683330 1 Sb s 4 0.552625 1 Sb s - 6 0.517964 1 Sb s 3 0.250590 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.617635D-01 - MO Center= -2.1D-15, 1.9D-15, -1.6D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.717013 1 Sb py 18 -0.486628 1 Sb pz - 14 -0.362752 1 Sb py 15 0.246196 1 Sb pz - 20 -0.217348 1 Sb py 11 0.164392 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-2.617635D-01 - MO Center= 1.7D-15, 3.4D-15, 2.4D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.728107 1 Sb pz 17 0.484221 1 Sb py - 15 -0.368365 1 Sb pz 14 -0.244978 1 Sb py - 21 -0.220711 1 Sb pz 12 0.166936 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-2.617635D-01 - MO Center= -1.1D-15, -4.9D-16, -3.1D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.864801 1 Sb px 13 -0.437521 1 Sb px - 19 -0.262147 1 Sb px 10 0.198276 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.017227D-01 - MO Center= -5.1D-13, 1.3D-12, 9.2D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.807812 1 Sb s 5 -1.932778 1 Sb s - 34 -1.144578 1 Sb dxx 37 -1.144578 1 Sb dyy - 39 -1.144578 1 Sb dzz 28 -0.441119 1 Sb dxx - 31 -0.441119 1 Sb dyy 33 -0.441119 1 Sb dzz - 4 -0.365748 1 Sb s 3 -0.343582 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.399930D-01 - MO Center= 4.6D-13, -1.4D-12, -2.9D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.250855 1 Sb py 17 1.122467 1 Sb py - 19 -0.417790 1 Sb px 14 -0.382974 1 Sb py - 16 -0.374908 1 Sb px 21 0.262062 1 Sb pz - 18 0.235164 1 Sb pz 11 0.166512 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.399930D-01 - MO Center= 3.2D-13, 1.6D-13, -2.4D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.986376 1 Sb px 16 0.885134 1 Sb px - 21 -0.770669 1 Sb pz 18 -0.691568 1 Sb pz - 20 0.490913 1 Sb py 17 0.440525 1 Sb py - 13 -0.301999 1 Sb px 15 0.235956 1 Sb pz - 14 -0.150303 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.399930D-01 - MO Center= -2.8D-13, -1.7D-14, -3.7D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.070166 1 Sb pz 18 0.960324 1 Sb pz - 19 0.812636 1 Sb px 16 0.729227 1 Sb px - 15 -0.327653 1 Sb pz 13 -0.248805 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.589078D-01 - MO Center= -1.2D-15, 6.1D-15, -3.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.324361 1 Sb dxy 38 0.931109 1 Sb dyz - 36 -0.800844 1 Sb dxz 29 -0.425820 1 Sb dxy - 32 -0.299378 1 Sb dyz 30 0.257494 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 2.589078D-01 - MO Center= 1.2D-16, -2.8D-15, 1.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.447569 1 Sb dyz 35 -1.075891 1 Sb dxy - 32 -0.465435 1 Sb dyz 29 0.345930 1 Sb dxy - 26 0.156051 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.589078D-01 - MO Center= 2.8D-15, -2.8D-15, -8.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.616059 1 Sb dxz 35 0.592261 1 Sb dxy - 38 0.547566 1 Sb dyz 30 -0.519609 1 Sb dxz - 29 -0.190429 1 Sb dxy 32 -0.176058 1 Sb dyz - 24 0.174215 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.589078D-01 - MO Center= -5.0D-16, -1.2D-15, 9.8D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.040353 1 Sb dyy 34 -0.581909 1 Sb dxx - 39 -0.458444 1 Sb dzz 31 -0.334503 1 Sb dyy - 28 0.187100 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.589078D-01 - MO Center= -1.7D-15, -2.5D-17, 2.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.936614 1 Sb dzz 34 0.865331 1 Sb dxx - 33 0.301148 1 Sb dzz 28 -0.278229 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.015293D-01 - MO Center= 9.2D-15, -2.0D-14, -1.6D-14, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.000346 1 Sb s 34 -2.680754 1 Sb dxx - 37 -2.680754 1 Sb dyy 39 -2.680754 1 Sb dzz - 28 -1.146866 1 Sb dxx 31 -1.146866 1 Sb dyy - 33 -1.146866 1 Sb dzz 5 0.752022 1 Sb s - 4 -0.685267 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-2.006282D+01 - MO Center= 1.8D-16, 2.0D-16, 1.2D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.943117 1 Sb dxx 25 -0.711657 1 Sb dyy - 24 0.243864 1 Sb dxz 27 -0.231459 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.473476D+00 - MO Center= 1.4D-16, 1.4D-16, -1.8D-17, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.196183 1 Sb s 3 0.701965 1 Sb s - 2 -0.265382 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.014369D+00 - MO Center= 3.0D-16, -8.1D-17, 9.4D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.854071 1 Sb pz 14 0.785201 1 Sb py - 12 -0.506733 1 Sb pz 11 -0.465871 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.014369D+00 - MO Center= -2.8D-16, -3.2D-16, -1.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.854743 1 Sb py 15 -0.796019 1 Sb pz - 11 -0.507131 1 Sb py 12 0.472290 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-4.014369D+00 - MO Center= -2.1D-16, -1.0D-17, -7.1D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.158658 1 Sb px 10 -0.687449 1 Sb px - 7 -0.201530 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.506857D+00 - MO Center= -5.1D-17, -5.2D-17, -2.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.793243 1 Sb dxz 24 -0.658342 1 Sb dxz - 29 0.425745 1 Sb dxy 23 -0.156301 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.506857D+00 - MO Center= 2.3D-16, 1.1D-16, -2.4D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.794432 1 Sb dxy 23 -0.658779 1 Sb dxy - 30 -0.425288 1 Sb dxz 24 0.156133 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.506857D+00 - MO Center= 5.3D-17, 1.7D-16, 4.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.993295 1 Sb dyy 33 -0.828517 1 Sb dzz - 25 -0.364662 1 Sb dyy 27 0.304168 1 Sb dzz - 28 -0.164778 1 Sb dxx - - Vector 22 Occ=1.000000D+00 E=-1.506857D+00 - MO Center= 4.7D-17, -7.7D-17, -2.5D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.831335 1 Sb dyz 26 -0.672327 1 Sb dyz - - Vector 23 Occ=1.000000D+00 E=-1.506857D+00 - MO Center= -1.1D-16, 6.0D-17, 3.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.045181 1 Sb dxx 33 -0.663112 1 Sb dzz - 22 -0.383711 1 Sb dxx 31 -0.382069 1 Sb dyy - 27 0.243444 1 Sb dzz 32 -0.210254 1 Sb dyz - - Vector 24 Occ=1.000000D+00 E=-4.720104D-01 - MO Center= 1.2D-15, 1.1D-15, -2.7D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.607359 1 Sb s 4 0.593291 1 Sb s - 6 0.463091 1 Sb s 3 0.244494 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-8.680665D-02 - MO Center= -5.3D-15, -4.6D-16, -5.4D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.590748 1 Sb py 20 -0.540828 1 Sb py - 14 -0.339955 1 Sb py 11 0.155534 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-8.680665D-02 - MO Center= -3.4D-15, 3.2D-15, -1.2D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.587184 1 Sb pz 21 -0.537565 1 Sb pz - 15 -0.337904 1 Sb pz 12 0.154596 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-8.680665D-02 - MO Center= -4.6D-15, 1.0D-14, -4.4D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.591723 1 Sb px 19 -0.541721 1 Sb px - 13 -0.340516 1 Sb px 10 0.155791 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.103438D-01 - MO Center= -9.9D-14, -1.2D-13, 1.3D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.409874 1 Sb s 5 -1.816878 1 Sb s - 34 -1.427495 1 Sb dxx 37 -1.427495 1 Sb dyy - 39 -1.427495 1 Sb dzz 28 -0.605471 1 Sb dxx - 31 -0.605471 1 Sb dyy 33 -0.605471 1 Sb dzz - 4 -0.531393 1 Sb s 3 -0.353596 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.475058D-01 - MO Center= -9.4D-15, 1.1D-13, -1.6D-15, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.360858 1 Sb py 20 1.251765 1 Sb py - 14 -0.493329 1 Sb py 11 0.215970 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.475058D-01 - MO Center= 1.1D-13, 7.6D-15, -1.2D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.985271 1 Sb pz 16 0.944172 1 Sb px - 21 -0.906287 1 Sb pz 19 0.868482 1 Sb px - 15 0.357174 1 Sb pz 13 -0.342275 1 Sb px - 12 -0.156364 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.475058D-01 - MO Center= -3.4D-15, 1.6D-16, -3.6D-15, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.980347 1 Sb px 18 0.945977 1 Sb pz - 19 0.901758 1 Sb px 21 0.870142 1 Sb pz - 13 -0.355389 1 Sb px 15 -0.342929 1 Sb pz - 10 0.155582 1 Sb px 12 0.150128 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 3.138984D-01 - MO Center= 3.6D-15, -2.8D-16, 3.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.793965 1 Sb dxz 30 -0.563383 1 Sb dxz - 35 -0.202187 1 Sb dxy 24 0.188414 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 3.138984D-01 - MO Center= -7.4D-16, 7.2D-16, 9.5D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.489174 1 Sb dyz 35 -1.009080 1 Sb dxy - 32 -0.467666 1 Sb dyz 29 0.316895 1 Sb dxy - 36 -0.164442 1 Sb dxz 26 0.156403 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 3.138984D-01 - MO Center= 6.9D-15, -1.3D-14, 4.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.484519 1 Sb dxy 38 1.020564 1 Sb dyz - 29 -0.466204 1 Sb dxy 32 -0.320502 1 Sb dyz - 23 0.155914 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.138984D-01 - MO Center= -2.4D-16, -2.3D-16, 1.7D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.039368 1 Sb dzz 37 -0.593957 1 Sb dyy - 34 -0.445410 1 Sb dxx 33 -0.326407 1 Sb dzz - 31 0.186529 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 3.138984D-01 - MO Center= -1.5D-15, -4.9D-16, 1.3D-17, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.943000 1 Sb dxx 37 -0.857237 1 Sb dyy - 28 -0.296143 1 Sb dxx 31 0.269210 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.435941D-01 - MO Center= 9.4D-16, 8.3D-16, -9.6D-16, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + 34 0.903213 1 Sb dxx 37 -0.903140 1 Sb dyy + 28 -0.283568 1 Sb dxx 31 0.283545 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 8.285803D-01 + MO Center= 6.9D-15, -2.3D-15, -2.1D-11, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.490698 1 Sb s 34 -2.547796 1 Sb dxx - 37 -2.547796 1 Sb dyy 39 -2.547796 1 Sb dzz - 28 -1.085382 1 Sb dxx 31 -1.085382 1 Sb dyy - 33 -1.085382 1 Sb dzz 5 0.951438 1 Sb s - 4 -0.613189 1 Sb s - + 6 5.846615 1 Sb s 34 -2.630517 1 Sb dxx + 37 -2.630517 1 Sb dyy 39 -2.630517 1 Sb dzz + 28 -1.086489 1 Sb dxx 31 -1.086489 1 Sb dyy + 33 -1.086489 1 Sb dzz 5 0.783557 1 Sb s + 4 -0.581957 1 Sb s + alpha - beta orbital overlaps ----------------------------- @@ -66428,611 +14189,146 @@ set dft:direct F alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 4 3 5 6 7 8 9 10 - overlap 1.000 1.000 0.962 0.994 0.968 1.000 0.868 0.794 0.663 0.756 + overlap 1.000 1.000 0.791 0.791 1.000 1.000 0.997 0.997 1.000 0.803 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 14 13 12 15 17 16 18 21 19 - overlap 0.824 0.827 0.889 0.884 1.000 0.924 0.915 0.991 0.945 0.952 + beta 11 12 13 14 15 17 16 18 19 20 + overlap 0.803 0.719 0.719 1.000 1.000 0.804 0.804 1.000 0.999 0.999 alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 20 23 24 25 26 27 28 29 30 - overlap 0.973 0.988 0.992 0.999 0.705 0.733 0.940 0.995 0.928 0.916 + beta 21 22 23 24 27 25 26 28 31 30 + overlap 0.992 0.992 1.000 1.000 0.995 0.761 0.761 0.999 0.995 0.986 alpha 31 32 33 34 35 36 37 38 39 - beta 31 34 33 32 36 35 37 38 39 - overlap 0.965 0.861 0.998 0.862 0.859 0.859 0.995 1.000 1.000 + beta 29 32 33 34 35 36 37 38 39 + overlap 0.986 0.999 0.999 1.000 1.000 1.000 0.999 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7513 (Exact = 3.7500) - - - Task times cpu: 21.1s wall: 21.1s + = 3.7508 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 3.14E-4 3.16E-4 3.17E-4 5.29E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:xcrho 42 61 90 0.17 0.18 0.19 0.18 0.19 0.19 2.11E-3 0.0 0.0 0.0 +dft:tabcd 42 61 90 0.24 0.25 0.26 0.24 0.25 0.26 2.84E-3 0.0 0.0 0.0 +dft:ebf 42 61 90 6.20E-2 6.45E-2 6.90E-2 6.22E-2 6.44E-2 6.71E-2 7.45E-4 0.0 0.0 0.0 +dft:excf 42 61 90 8.00E-3 1.05E-2 1.30E-2 1.00E-2 1.07E-2 1.13E-2 1.26E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 3.38E-3 3.38E-3 3.38E-3 2.60E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.91E-5 5.11E-5 5.44E-5 9.06E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 3.25E-3 4.00E-3 1.95E-3 1.95E-3 1.95E-3 1.63E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.75E-3 7.00E-3 6.16E-3 6.16E-3 6.16E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.00E-3 1.00E-2 1.10E-2 5.72E-3 5.83E-3 5.87E-3 6.45E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.00E-3 1.02E-2 1.20E-2 1.22E-2 1.23E-2 1.23E-2 1.23E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.3 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.18D-04s + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F T T F 0.000000 1.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 M11-L (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 2419.4 - Time prior to 1st pass: 2419.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6314.7957943565 -6.31D+03 2.30D-02 1.58D+01 2422.7 - 1.89D-02 1.58D+01 - d= 0,ls=0.0,diis 2 -6314.8562511183 -6.05D-02 7.70D-03 5.47D-03 2425.9 - 5.40D-03 4.60D-03 - d= 0,ls=0.0,diis 3 -6314.8581848883 -1.93D-03 2.70D-03 1.43D-03 2429.1 - 2.00D-03 1.13D-03 - d= 0,ls=0.0,diis 4 -6314.8590233956 -8.39D-04 1.18D-04 2.20D-06 2432.4 - 1.44D-04 2.27D-06 - d= 0,ls=0.0,diis 5 -6314.8590250204 -1.62D-06 6.92D-06 2.91D-09 2435.6 - 3.00D-05 5.36D-08 - d= 0,ls=0.0,diis 6 -6314.8590250364 -1.60D-08 1.14D-06 4.84D-10 2438.8 - 6.86D-06 1.22D-09 - - - Total DFT energy = -6314.859025036373 - One electron energy = -8694.470452654938 - Coulomb energy = 2545.673575796034 - Exchange-Corr. energy = -166.062148177469 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000079375 - - Total iterative time = 19.5s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.946548D+01 - MO Center= -7.6D-17, -1.1D-16, 2.4D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.968203 1 Sb dyy 27 -0.612665 1 Sb dzz - 22 -0.355538 1 Sb dxx 24 0.209879 1 Sb dxz - 26 -0.165500 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-5.613650D+00 - MO Center= 4.5D-16, -3.7D-16, 3.0D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.212960 1 Sb s 3 0.692511 1 Sb s - 2 -0.251719 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.978544D+00 - MO Center= -3.5D-16, -7.4D-17, 1.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.154929 1 Sb px 10 -0.673362 1 Sb px - 7 -0.195642 1 Sb px 14 0.171465 1 Sb py - 15 0.163806 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.978544D+00 - MO Center= 1.7D-16, -1.7D-16, -2.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.143222 1 Sb pz 12 -0.666536 1 Sb pz - 14 0.213459 1 Sb py 9 -0.193659 1 Sb pz - 13 -0.193836 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.978544D+00 - MO Center= 3.0D-16, 2.2D-16, -7.3D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.146790 1 Sb py 11 -0.668617 1 Sb py - 15 -0.237286 1 Sb pz 8 -0.194263 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.391294D+00 - MO Center= -3.7D-16, 2.5D-16, 9.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.214129 1 Sb dxz 32 1.063627 1 Sb dyz - 29 0.643168 1 Sb dxy 24 -0.448478 1 Sb dxz - 26 -0.392885 1 Sb dyz 33 0.355808 1 Sb dzz - 23 -0.237575 1 Sb dxy 31 -0.202132 1 Sb dyy - 28 -0.153676 1 Sb dxx - - Vector 20 Occ=1.000000D+00 E=-1.391294D+00 - MO Center= -4.7D-17, 5.3D-17, 4.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 -1.316453 1 Sb dyz 30 1.238740 1 Sb dxz - 26 0.486274 1 Sb dyz 24 -0.457569 1 Sb dxz - 29 -0.323786 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.391294D+00 - MO Center= -1.0D-16, 5.8D-16, 9.1D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.691260 1 Sb dxy 32 -0.647149 1 Sb dyz - 23 -0.624721 1 Sb dxy 26 0.239046 1 Sb dyz - 30 -0.218325 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.391294D+00 - MO Center= -1.8D-16, 3.5D-17, -1.9D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.890967 1 Sb dxx 33 -0.855072 1 Sb dzz - 30 0.488551 1 Sb dxz 22 -0.329108 1 Sb dxx - 27 0.315848 1 Sb dzz 32 0.317087 1 Sb dyz - 24 -0.180462 1 Sb dxz - - Vector 23 Occ=1.000000D+00 E=-1.391294D+00 - MO Center= 2.4D-16, -1.2D-16, 6.0D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.042838 1 Sb dyy 28 -0.543728 1 Sb dxx - 33 -0.499110 1 Sb dzz 25 -0.385206 1 Sb dyy - 30 0.326021 1 Sb dxz 22 0.200844 1 Sb dxx - 27 0.184362 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-4.603109D-01 - MO Center= 1.2D-14, -7.4D-15, 3.0D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.743179 1 Sb s 6 0.382662 1 Sb s - 4 0.312809 1 Sb s 3 0.204334 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.096105D-01 - MO Center= -1.4D-15, 2.9D-15, 9.1D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.806436 1 Sb px 13 -0.392563 1 Sb px - 18 0.296270 1 Sb pz 19 -0.240353 1 Sb px - 17 0.186970 1 Sb py 10 0.173424 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-2.096105D-01 - MO Center= 6.9D-15, -3.4D-15, 4.4D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.756188 1 Sb pz 17 -0.409666 1 Sb py - 15 -0.368103 1 Sb pz 21 -0.225377 1 Sb pz - 14 0.199420 1 Sb py 16 -0.182829 1 Sb px - 12 0.162618 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-2.096105D-01 - MO Center= 4.7D-15, 5.7D-16, 5.7D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.755175 1 Sb py 14 -0.367610 1 Sb py - 18 0.336863 1 Sb pz 16 -0.298843 1 Sb px - 20 -0.225075 1 Sb py 15 -0.163981 1 Sb pz - 11 0.162400 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 6.074423D-02 - MO Center= 7.0D-14, 6.7D-14, -3.0D-14, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.138024 1 Sb s 5 -1.915244 1 Sb s - 34 -1.292585 1 Sb dxx 37 -1.292585 1 Sb dyy - 39 -1.292585 1 Sb dzz 28 -0.478077 1 Sb dxx - 31 -0.478077 1 Sb dyy 33 -0.478077 1 Sb dzz - 4 -0.345774 1 Sb s 3 -0.330397 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 9.326349D-02 - MO Center= -2.2D-14, -9.2D-15, 5.9D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.270371 1 Sb pz 18 1.137124 1 Sb pz - 19 -0.439569 1 Sb px 16 -0.393463 1 Sb px - 15 -0.376388 1 Sb pz 12 0.159677 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 9.326349D-02 - MO Center= -3.9D-14, 3.5D-15, -1.6D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.264254 1 Sb px 16 1.131648 1 Sb px - 21 0.431047 1 Sb pz 18 0.385835 1 Sb pz - 13 -0.374576 1 Sb px 20 -0.159741 1 Sb py - 10 0.158908 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 9.326349D-02 - MO Center= -8.5D-15, -7.3D-14, -1.8D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.334746 1 Sb py 17 1.194746 1 Sb py - 14 -0.395461 1 Sb py 11 0.167769 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 1.624664D-01 - MO Center= -5.8D-15, 1.8D-15, 2.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.303630 1 Sb dxz 34 -0.634331 1 Sb dxx - 37 0.534716 1 Sb dyy 30 -0.409633 1 Sb dxz - 35 -0.373534 1 Sb dxy 28 0.199323 1 Sb dxx - 31 -0.168021 1 Sb dyy 38 -0.165776 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 1.624664D-01 - MO Center= -5.2D-15, -2.0D-15, -5.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.941837 1 Sb dzz 34 -0.615865 1 Sb dxx - 36 -0.537199 1 Sb dxz 35 -0.356017 1 Sb dxy - 37 -0.325971 1 Sb dyy 38 0.319939 1 Sb dyz - 33 -0.295949 1 Sb dzz 28 0.193520 1 Sb dxx - 30 0.168801 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 1.624664D-01 - MO Center= -7.5D-15, 3.6D-15, -7.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.076377 1 Sb dxz 37 -0.796689 1 Sb dyy - 34 0.520330 1 Sb dxx 30 -0.338224 1 Sb dxz - 39 0.276359 1 Sb dzz 38 0.267448 1 Sb dyz - 35 -0.262916 1 Sb dxy 31 0.250339 1 Sb dyy - 28 -0.163501 1 Sb dxx - - Vector 35 Occ=0.000000D+00 E= 1.624664D-01 - MO Center= 4.6D-15, -3.0D-15, 5.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.506946 1 Sb dyz 35 0.928971 1 Sb dxy - 32 -0.473520 1 Sb dyz 29 -0.291906 1 Sb dxy - 36 0.220108 1 Sb dxz 26 0.159011 1 Sb dyz - 37 0.157635 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 1.624664D-01 - MO Center= -9.8D-15, 1.6D-14, 3.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.436841 1 Sb dxy 38 -0.889181 1 Sb dyz - 29 -0.451491 1 Sb dxy 39 0.335680 1 Sb dzz - 32 0.279403 1 Sb dyz 36 0.260447 1 Sb dxz - 37 -0.189455 1 Sb dyy 23 0.151613 1 Sb dxy - - Vector 37 Occ=0.000000D+00 E= 6.587731D-01 - MO Center= 1.0D-15, 2.6D-15, 1.4D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.749539 1 Sb s 34 -2.624585 1 Sb dxx - 37 -2.624585 1 Sb dyy 39 -2.624585 1 Sb dzz - 28 -1.169276 1 Sb dxx 31 -1.169276 1 Sb dyy - 33 -1.169276 1 Sb dzz 5 0.939380 1 Sb s - 4 -0.746501 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.946318D+01 - MO Center= 2.8D-16, 8.1D-17, 1.8D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 -0.890618 1 Sb dyy 22 0.814033 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.601298D+00 - MO Center= 9.5D-16, -1.5D-17, 2.9D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.196120 1 Sb s 3 0.689981 1 Sb s - 2 -0.251158 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.968810D+00 - MO Center= -8.0D-16, -3.3D-16, -5.6D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.175678 1 Sb px 10 -0.685586 1 Sb px - 7 -0.199197 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.968810D+00 - MO Center= 4.0D-16, -3.0D-16, 7.2D-18, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.005522 1 Sb py 15 0.612855 1 Sb pz - 11 -0.586360 1 Sb py 12 -0.357380 1 Sb pz - 8 -0.170367 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.968810D+00 - MO Center= 2.7D-16, -3.0D-16, -5.8D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.005132 1 Sb pz 14 -0.610610 1 Sb py - 12 -0.586133 1 Sb pz 11 0.356071 1 Sb py - 9 -0.170301 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.382394D+00 - MO Center= -1.4D-15, -2.5D-16, -9.0D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.816491 1 Sb dxz 24 -0.670882 1 Sb dxz - 32 0.317791 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.382394D+00 - MO Center= -8.5D-17, 1.5D-16, 2.7D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.760991 1 Sb dxy 23 -0.650384 1 Sb dxy - 32 -0.547592 1 Sb dyz 26 0.202241 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.382394D+00 - MO Center= -1.9D-16, 1.4D-16, -4.3D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.731840 1 Sb dyz 26 -0.639618 1 Sb dyz - 29 0.547854 1 Sb dxy 30 -0.321020 1 Sb dxz - 23 -0.202338 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.382394D+00 - MO Center= -2.1D-17, 5.5D-18, -2.1D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.031794 1 Sb dzz 28 -0.744492 1 Sb dxx - 27 -0.381071 1 Sb dzz 31 -0.287303 1 Sb dyy - 22 0.274962 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.382394D+00 - MO Center= -2.6D-16, 7.6D-16, 1.0D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.025108 1 Sb dyy 28 -0.760505 1 Sb dxx - 25 -0.378601 1 Sb dyy 22 0.280876 1 Sb dxx - 33 -0.264603 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-4.170644D-01 - MO Center= 9.5D-15, -5.3D-15, 1.1D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.715450 1 Sb s 4 0.407359 1 Sb s - 6 0.267308 1 Sb s 3 0.215336 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.626147D-01 - MO Center= -2.1D-14, -3.3D-16, -5.9D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.707854 1 Sb py 18 -0.408443 1 Sb pz - 14 -0.352158 1 Sb py 20 -0.267013 1 Sb py - 15 0.203200 1 Sb pz 11 0.156003 1 Sb py - 16 -0.156313 1 Sb px 21 0.154070 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-1.626147D-01 - MO Center= 1.6D-14, -7.9D-15, 4.2D-16, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.718248 1 Sb pz 17 0.419434 1 Sb py - 15 -0.357329 1 Sb pz 21 -0.270933 1 Sb pz - 14 -0.208669 1 Sb py 12 0.158293 1 Sb pz - 20 -0.158216 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-1.626147D-01 - MO Center= -3.5D-15, -8.8D-15, 9.0D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.816928 1 Sb px 13 -0.406422 1 Sb px - 19 -0.308157 1 Sb px 10 0.180041 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 9.509683D-02 - MO Center= -1.2D-14, 3.5D-13, -1.6D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.303038 1 Sb pz 18 1.208445 1 Sb pz - 15 -0.406490 1 Sb pz 20 -0.285929 1 Sb py - 17 -0.265172 1 Sb py 12 0.172944 1 Sb pz - - Vector 29 Occ=0.000000D+00 E= 9.509683D-02 - MO Center= -3.7D-16, 7.3D-14, 1.5D-14, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.302863 1 Sb py 17 1.208283 1 Sb py - 14 -0.406436 1 Sb py 21 0.285600 1 Sb pz - 18 0.264867 1 Sb pz 11 0.172921 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 9.509683D-02 - MO Center= 8.0D-13, -1.2D-14, -1.2D-14, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.333734 1 Sb px 16 1.236912 1 Sb px - 13 -0.416066 1 Sb px 10 0.177018 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 9.744479D-02 - MO Center= -7.9D-13, -4.0D-13, 1.6D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.419749 1 Sb s 5 -1.827691 1 Sb s - 34 -1.424191 1 Sb dxx 37 -1.424191 1 Sb dyy - 39 -1.424191 1 Sb dzz 28 -0.574320 1 Sb dxx - 31 -0.574320 1 Sb dyy 33 -0.574320 1 Sb dzz - 4 -0.452876 1 Sb s 3 -0.334528 1 Sb s - - Vector 32 Occ=0.000000D+00 E= 2.046541D-01 - MO Center= -1.9D-15, -7.4D-16, 1.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.029834 1 Sb dzz 34 -0.624242 1 Sb dxx - 37 -0.405592 1 Sb dyy 33 -0.320238 1 Sb dzz - 28 0.194115 1 Sb dxx - - Vector 33 Occ=0.000000D+00 E= 2.046541D-01 - MO Center= -9.2D-16, 2.1D-16, 6.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.233012 1 Sb dxy 36 1.131625 1 Sb dxz - 29 -0.383419 1 Sb dxy 37 0.364819 1 Sb dyy - 30 -0.351891 1 Sb dxz 38 0.235475 1 Sb dyz - 34 -0.225619 1 Sb dxx - - Vector 34 Occ=0.000000D+00 E= 2.046541D-01 - MO Center= -8.2D-15, 2.3D-14, -5.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.013968 1 Sb dxz 37 -0.768765 1 Sb dyy - 34 0.704586 1 Sb dxx 30 -0.315305 1 Sb dxz - 31 0.239056 1 Sb dyy 28 -0.219099 1 Sb dxx - 35 -0.216679 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.046541D-01 - MO Center= 8.3D-15, -5.1D-15, 7.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.171174 1 Sb dxy 36 -0.957761 1 Sb dxz - 38 0.573732 1 Sb dyz 37 -0.428303 1 Sb dyy - 34 0.367967 1 Sb dxx 29 -0.364189 1 Sb dxy - 30 0.297826 1 Sb dxz 32 -0.178408 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 2.046541D-01 - MO Center= 6.2D-16, 1.1D-15, -1.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.695162 1 Sb dyz 35 -0.558494 1 Sb dxy - 32 -0.527129 1 Sb dyz 26 0.176820 1 Sb dyz - 29 0.173670 1 Sb dxy - - Vector 37 Occ=0.000000D+00 E= 6.415130D-01 - MO Center= 1.4D-16, -1.9D-15, -2.7D-15, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.531213 1 Sb s 34 -2.573429 1 Sb dxx - 37 -2.573429 1 Sb dyy 39 -2.573429 1 Sb dzz - 28 -1.174507 1 Sb dxx 31 -1.174507 1 Sb dyy - 33 -1.174507 1 Sb dzz 5 1.051856 1 Sb s - 4 -0.774409 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 9 8 10 - overlap 1.000 1.000 0.975 0.868 0.855 1.000 0.965 0.973 0.982 0.912 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 21 - overlap 0.767 0.806 0.821 0.804 1.000 0.980 0.724 0.729 0.761 0.841 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 20 22 23 24 27 25 26 31 28 30 - overlap 0.973 0.897 0.954 1.000 0.892 0.779 0.754 0.999 0.927 0.937 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 29 35 32 34 36 36 37 38 39 - overlap 0.986 0.826 0.875 0.969 0.653 0.702 0.999 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7502 (Exact = 3.7500) - - - Task times cpu: 21.3s wall: 21.3s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -67045,25 +14341,16 @@ set dft:direct F Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 30 - This is a Direct SCF calculation. AO basis - number of functions: 39 number of shells: 14 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - + RevPBE Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -67075,7 +14362,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -67090,7 +14377,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -67099,25 +14386,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 M11 (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) - - Range-Separation Parameters - --------------------------- - Alpha : 0.43 - Beta : 0.57 - Gamma : 0.25 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -6312.62469178 - + Non-variational initial energy ------------------------------ @@ -67126,491 +14400,609 @@ set dft:direct F 2-e energy = 2378.755459 HOMO = -0.153665 LUMO = -0.153665 + + Time after variat. SCF: 26.6 + Time prior to 1st pass: 26.6 - Time after variat. SCF: 2439.6 - Time prior to 1st pass: 2439.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12774753 + Heap Space remaining (MW): 13.01 13008244 Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6314.5189157420 -6.31D+03 1.60D-02 1.90D+00 2442.2 - 1.20D-02 1.88D+00 - d= 0,ls=0.0,diis 2 -6314.5529353121 -3.40D-02 3.69D-03 1.97D-03 2444.9 - 1.10D-03 8.49D-04 - d= 0,ls=0.0,diis 3 -6314.5543696100 -1.43D-03 1.25D-03 1.02D-04 2447.5 - 5.42D-04 1.96D-05 - d= 0,ls=0.0,diis 4 -6314.5544701929 -1.01D-04 1.83D-04 2.89D-06 2450.2 - 2.30D-04 2.35D-06 - d= 0,ls=0.0,diis 5 -6314.5544730398 -2.85D-06 3.44D-05 5.21D-08 2452.9 - 5.95D-05 1.09D-07 - d= 0,ls=0.0,diis 6 -6314.5544731772 -1.37D-07 6.24D-06 9.18D-10 2455.5 - 9.82D-06 5.12D-09 + d= 0,ls=0.0,diis 1 -6312.1889030648 -6.31D+03 1.51D-02 7.61D-01 26.8 + 7.71D-03 7.64D-01 + d= 0,ls=0.0,diis 2 -6312.2013135505 -1.24D-02 7.33D-03 2.79D-03 27.0 + 5.40D-03 1.42D-03 + d= 0,ls=0.0,diis 3 -6312.2025266864 -1.21D-03 2.74D-03 1.51D-03 27.2 + 2.00D-03 9.94D-04 + d= 0,ls=0.0,diis 4 -6312.2035145048 -9.88D-04 1.69D-04 2.44D-06 27.4 + 1.13D-04 1.15D-06 + d= 0,ls=0.0,diis 5 -6312.2035169438 -2.44D-06 9.21D-06 9.96D-09 27.5 + 9.90D-06 4.37D-09 + d= 0,ls=0.0,diis 6 -6312.2035169534 -9.67D-09 9.21D-08 9.93D-13 27.7 + 7.34D-08 1.86D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -6314.554473177212 - One electron energy = -8691.893010784956 - Coulomb energy = 2542.752516342936 - Exchange-Corr. energy = -165.413978735194 + Total DFT energy = -6312.203516953433 + One electron energy = -8690.915170851817 + Coulomb energy = 2541.769448116984 + Exchange-Corr. energy = -163.057794218600 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 51.000000047021 - - Total iterative time = 16.0s + Numeric. integr. density = 51.000000093288 + Total iterative time = 1.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.991907D+01 - MO Center= -5.2D-16, 2.0D-17, -4.7D-17, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-1.921642D+01 + MO Center= 1.0D-16, 2.2D-16, -1.7D-16, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.972699 1 Sb dxx 27 -0.659993 1 Sb dzz - 25 -0.312706 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.420405D+00 - MO Center= -1.6D-16, 1.0D-16, 1.1D-16, r^2= 2.1D-01 + 26 1.143682 1 Sb dyz 23 -0.713164 1 Sb dxy + 25 -0.603310 1 Sb dyy 22 0.403206 1 Sb dxx + 27 0.200105 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.031094D+00 + MO Center= 1.6D-16, 3.5D-17, 7.6D-16, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.189468 1 Sb s 3 0.699373 1 Sb s - 2 -0.265272 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.987027D+00 - MO Center= -3.1D-16, -3.0D-16, -1.9D-16, r^2= 2.4D-01 + 4 1.193809 1 Sb s 3 0.695475 1 Sb s + 2 -0.265396 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.621783D+00 + MO Center= 1.8D-16, 2.3D-16, -3.6D-18, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.128437 1 Sb py 11 -0.669639 1 Sb py - 13 -0.291220 1 Sb px 8 -0.196459 1 Sb py - 10 0.172817 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.987027D+00 - MO Center= 1.3D-17, -2.8D-16, -3.4D-16, r^2= 2.4D-01 + 15 0.915524 1 Sb pz 14 0.590328 1 Sb py + 12 -0.543115 1 Sb pz 13 -0.427498 1 Sb px + 11 -0.350199 1 Sb py 10 0.253604 1 Sb px + 9 -0.159186 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.621783D+00 + MO Center= 3.4D-18, 8.5D-17, 1.7D-17, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.948572 1 Sb pz 13 0.671987 1 Sb px - 12 -0.562903 1 Sb pz 10 -0.398772 1 Sb px - 9 -0.165145 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.987027D+00 - MO Center= 2.7D-17, 5.9D-16, -2.1D-16, r^2= 2.4D-01 + 15 -0.726370 1 Sb pz 14 0.682251 1 Sb py + 13 -0.613471 1 Sb px 12 0.430903 1 Sb pz + 11 -0.404731 1 Sb py 10 0.363928 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.621783D+00 + MO Center= 1.1D-16, 5.6D-17, 2.6D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.909566 1 Sb px 15 -0.677046 1 Sb pz - 10 -0.539756 1 Sb px 12 0.401774 1 Sb pz - 14 0.279257 1 Sb py 11 -0.165717 1 Sb py - 7 -0.158354 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.524352D+00 - MO Center= 1.9D-16, 1.8D-16, -7.1D-17, r^2= 3.5D-01 + 13 0.900180 1 Sb px 14 0.745300 1 Sb py + 10 -0.534013 1 Sb px 11 -0.442133 1 Sb py + 7 -0.156518 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.261217D+00 + MO Center= -1.6D-16, 1.2D-16, -8.1D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.712103 1 Sb dxy 32 -0.654136 1 Sb dyz - 23 -0.628327 1 Sb dxy 26 0.240062 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.524352D+00 - MO Center= 8.6D-17, 1.3D-16, 2.2D-16, r^2= 3.5D-01 + 29 1.160205 1 Sb dxy 31 0.818845 1 Sb dyy + 23 -0.428535 1 Sb dxy 28 -0.429316 1 Sb dxx + 33 -0.389529 1 Sb dzz 25 -0.302450 1 Sb dyy + 22 0.158573 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.261217D+00 + MO Center= -2.0D-17, 8.3D-18, -5.0D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.713698 1 Sb dyz 29 0.651414 1 Sb dxy - 26 -0.628912 1 Sb dyz 23 -0.239063 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.524352D+00 - MO Center= 1.8D-15, 3.1D-16, -6.5D-16, r^2= 3.5D-01 + 30 1.523232 1 Sb dxz 32 -0.956034 1 Sb dyz + 24 -0.562623 1 Sb dxz 26 0.353122 1 Sb dyz + 29 0.180185 1 Sb dxy 33 0.162994 1 Sb dzz + 31 -0.160048 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.261217D+00 + MO Center= -6.8D-17, 8.4D-16, -2.0D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.688318 1 Sb dxz 24 -0.619598 1 Sb dxz - 31 0.386472 1 Sb dyy 33 -0.311920 1 Sb dzz - - Vector 22 Occ=1.000000D+00 E=-1.524352D+00 - MO Center= 8.7D-17, 3.3D-16, 1.3D-16, r^2= 3.5D-01 + 29 1.077087 1 Sb dxy 30 -0.816859 1 Sb dxz + 32 -0.775452 1 Sb dyz 31 -0.523721 1 Sb dyy + 33 0.434727 1 Sb dzz 23 -0.397835 1 Sb dxy + 24 0.301716 1 Sb dxz 26 0.286422 1 Sb dyz + 25 0.193442 1 Sb dyy 27 -0.160571 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.261217D+00 + MO Center= -2.8D-16, 6.8D-16, -4.1D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.979951 1 Sb dyy 30 -0.688609 1 Sb dxz - 33 -0.541217 1 Sb dzz 28 -0.438734 1 Sb dxx - 25 -0.359633 1 Sb dyy 24 0.252713 1 Sb dxz - 27 0.198622 1 Sb dzz 22 0.161011 1 Sb dxx - - Vector 23 Occ=1.000000D+00 E=-1.524352D+00 - MO Center= 2.3D-16, 1.7D-17, -9.2D-17, r^2= 3.5D-01 + 32 1.324540 1 Sb dyz 29 0.708936 1 Sb dxy + 30 0.572824 1 Sb dxz 33 0.507655 1 Sb dzz + 26 -0.489234 1 Sb dyz 31 -0.310440 1 Sb dyy + 23 -0.261854 1 Sb dxy 24 -0.211579 1 Sb dxz + 28 -0.197215 1 Sb dxx 27 -0.187508 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.261217D+00 + MO Center= -4.3D-16, 1.9D-16, 2.3D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.961499 1 Sb dxx 33 -0.855475 1 Sb dzz - 22 -0.352862 1 Sb dxx 27 0.313952 1 Sb dzz - 30 -0.181967 1 Sb dxz - - Vector 24 Occ=1.000000D+00 E=-6.565803D-01 - MO Center= -3.9D-16, 1.8D-15, -1.3D-15, r^2= 1.8D+00 + 28 0.944754 1 Sb dxx 33 -0.706183 1 Sb dzz + 29 0.574312 1 Sb dxy 22 -0.348956 1 Sb dxx + 32 0.304815 1 Sb dyz 27 0.260837 1 Sb dzz + 31 -0.238571 1 Sb dyy 30 0.228028 1 Sb dxz + 23 -0.212129 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-4.337901D-01 + MO Center= 4.5D-15, 1.1D-14, 1.7D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.632075 1 Sb s 4 0.550724 1 Sb s - 6 0.327728 1 Sb s 3 0.244217 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-3.322526D-01 - MO Center= -2.1D-14, 1.5D-14, -2.7D-14, r^2= 2.5D+00 + 5 0.661659 1 Sb s 4 0.511589 1 Sb s + 6 0.422042 1 Sb s 3 0.236762 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.805212D-01 + MO Center= -1.6D-14, 2.0D-15, 2.8D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.748928 1 Sb py 18 0.443159 1 Sb pz - 14 -0.372894 1 Sb py 16 -0.334168 1 Sb px - 15 -0.220650 1 Sb pz 11 0.168923 1 Sb py - 13 0.166384 1 Sb px 20 -0.162103 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-3.322526D-01 - MO Center= -1.1D-15, -4.8D-16, 8.6D-16, r^2= 2.5D+00 + 16 0.795659 1 Sb px 13 -0.402893 1 Sb px + 18 0.292442 1 Sb pz 19 -0.263295 1 Sb px + 10 0.182482 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-1.805212D-01 + MO Center= -3.8D-16, 8.2D-15, -3.3D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.809171 1 Sb pz 17 -0.461106 1 Sb py - 15 -0.402890 1 Sb pz 14 0.229587 1 Sb py - 12 0.182511 1 Sb pz 21 -0.175143 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-3.322526D-01 - MO Center= -1.4D-15, 1.6D-15, -4.9D-16, r^2= 2.5D+00 + 17 0.847132 1 Sb py 14 -0.428957 1 Sb py + 20 -0.280328 1 Sb py 11 0.194287 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-1.805212D-01 + MO Center= 6.4D-15, 6.0D-15, -6.3D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.869315 1 Sb px 13 -0.432836 1 Sb px - 17 0.308931 1 Sb py 10 0.196076 1 Sb px - 19 -0.188161 1 Sb px 14 -0.153818 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.787802D-01 - MO Center= 4.0D-14, 4.5D-14, -4.0D-14, r^2= 6.4D+00 + 18 0.804166 1 Sb pz 15 -0.407200 1 Sb pz + 16 -0.301040 1 Sb px 21 -0.266110 1 Sb pz + 12 0.184433 1 Sb pz 13 0.152436 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 8.485146D-02 + MO Center= 2.7D-14, 1.6D-13, 5.5D-14, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.181305 1 Sb s 5 -1.855874 1 Sb s - 34 -1.320051 1 Sb dxx 37 -1.320051 1 Sb dyy - 39 -1.320051 1 Sb dzz 28 -0.553152 1 Sb dxx - 31 -0.553152 1 Sb dyy 33 -0.553152 1 Sb dzz - 4 -0.489537 1 Sb s 3 -0.352772 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 2.008673D-01 - MO Center= 1.2D-14, 1.3D-14, 7.1D-14, r^2= 7.7D+00 + 6 4.941459 1 Sb s 5 -1.911211 1 Sb s + 34 -1.208460 1 Sb dxx 37 -1.208460 1 Sb dyy + 39 -1.208460 1 Sb dzz 28 -0.481358 1 Sb dxx + 31 -0.481358 1 Sb dyy 33 -0.481358 1 Sb dzz + 4 -0.412035 1 Sb s 3 -0.346077 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.183135D-01 + MO Center= -6.5D-14, -1.2D-13, 4.9D-14, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.213915 1 Sb pz 18 1.042167 1 Sb pz - 19 -0.432826 1 Sb px 20 0.420431 1 Sb py - 16 -0.371589 1 Sb px 17 0.360948 1 Sb py - 15 -0.349313 1 Sb pz 12 0.151509 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 2.008673D-01 - MO Center= -9.3D-15, -5.6D-14, 1.7D-14, r^2= 7.7D+00 + 20 1.122675 1 Sb py 17 1.020470 1 Sb py + 19 0.663916 1 Sb px 16 0.603475 1 Sb px + 14 -0.347821 1 Sb py 21 -0.310438 1 Sb pz + 18 -0.282177 1 Sb pz 13 -0.205691 1 Sb px + 11 0.151082 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.183135D-01 + MO Center= -2.1D-14, -6.4D-15, -7.4D-14, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.287574 1 Sb py 17 1.105405 1 Sb py - 21 -0.376035 1 Sb pz 14 -0.370509 1 Sb py - 18 -0.322833 1 Sb pz 19 0.196064 1 Sb px - 16 0.168325 1 Sb px 11 0.160702 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 2.008673D-01 - MO Center= -1.1D-14, -2.3D-15, -1.5D-14, r^2= 7.7D+00 + 21 1.285024 1 Sb pz 18 1.168039 1 Sb pz + 15 -0.398119 1 Sb pz 19 0.353330 1 Sb px + 16 0.321164 1 Sb px 12 0.172929 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.183135D-01 + MO Center= 6.8D-14, -4.5D-14, -1.1D-14, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.269611 1 Sb px 16 1.089983 1 Sb px - 21 0.471910 1 Sb pz 18 0.405143 1 Sb pz - 13 -0.365340 1 Sb px 10 0.158460 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.038099D-01 - MO Center= -1.5D-14, 2.6D-16, -1.3D-14, r^2= 2.8D+00 + 19 1.109923 1 Sb px 16 1.008879 1 Sb px + 20 -0.718143 1 Sb py 17 -0.652765 1 Sb py + 13 -0.343871 1 Sb px 14 0.222491 1 Sb py + 21 -0.223378 1 Sb pz 18 -0.203043 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.094065D-01 + MO Center= -2.0D-15, -1.7D-15, -5.9D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.916622 1 Sb dxx 39 -0.888561 1 Sb dzz - 28 -0.302586 1 Sb dxx 33 0.293322 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 3.038099D-01 - MO Center= 3.6D-15, -1.4D-14, -7.1D-15, r^2= 2.8D+00 + 36 1.022911 1 Sb dxz 39 0.824059 1 Sb dzz + 34 -0.501754 1 Sb dxx 35 -0.357024 1 Sb dxy + 30 -0.336216 1 Sb dxz 37 -0.322305 1 Sb dyy + 33 -0.270856 1 Sb dzz 28 0.164919 1 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.094065D-01 + MO Center= 5.4D-15, -1.4D-14, -5.2D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.042223 1 Sb dyy 39 -0.545413 1 Sb dzz - 34 -0.496810 1 Sb dxx 31 -0.344048 1 Sb dyy - 33 0.180046 1 Sb dzz 28 0.164001 1 Sb dxx - - Vector 34 Occ=0.000000D+00 E= 3.038099D-01 - MO Center= 4.7D-16, -4.0D-15, 1.7D-14, r^2= 2.8D+00 + 37 0.938668 1 Sb dyy 36 0.740318 1 Sb dxz + 34 -0.517649 1 Sb dxx 39 -0.421018 1 Sb dzz + 31 -0.308526 1 Sb dyy 30 -0.243331 1 Sb dxz + 38 0.203293 1 Sb dyz 28 0.170144 1 Sb dxx + + Vector 34 Occ=0.000000D+00 E= 2.094065D-01 + MO Center= -5.4D-15, 2.0D-15, -2.8D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.330705 1 Sb dyz 36 1.164570 1 Sb dxz - 32 -0.439278 1 Sb dyz 30 -0.384435 1 Sb dxz - 35 0.366128 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 3.038099D-01 - MO Center= -2.7D-16, -1.4D-17, -3.4D-15, r^2= 2.8D+00 + 36 1.130118 1 Sb dxz 34 0.740054 1 Sb dxx + 35 -0.439056 1 Sb dxy 39 -0.435523 1 Sb dzz + 30 -0.371453 1 Sb dxz 38 0.362118 1 Sb dyz + 37 -0.304531 1 Sb dyy 28 -0.243245 1 Sb dxx + + Vector 35 Occ=0.000000D+00 E= 2.094065D-01 + MO Center= -5.3D-15, -7.2D-15, -2.4D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.212119 1 Sb dxz 38 -1.215222 1 Sb dyz - 35 0.561294 1 Sb dxy 30 -0.400132 1 Sb dxz - 32 0.401156 1 Sb dyz 29 -0.185288 1 Sb dxy - - Vector 36 Occ=0.000000D+00 E= 3.038099D-01 - MO Center= 2.2D-15, -2.1D-16, 1.5D-16, r^2= 2.8D+00 + 35 1.703299 1 Sb dxy 36 0.584462 1 Sb dxz + 29 -0.559849 1 Sb dxy 30 -0.192104 1 Sb dxz + 23 0.188980 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.094065D-01 + MO Center= 8.4D-16, -7.1D-15, -1.2D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.676886 1 Sb dxy 36 -0.659995 1 Sb dxz - 29 -0.553556 1 Sb dxy 30 0.217870 1 Sb dxz - 23 0.185899 1 Sb dxy - - Vector 37 Occ=0.000000D+00 E= 8.319152D-01 - MO Center= -2.5D-16, 1.5D-17, 2.9D-17, r^2= 3.9D+00 + 38 1.751132 1 Sb dyz 32 -0.575571 1 Sb dyz + 36 -0.219284 1 Sb dxz 39 0.202471 1 Sb dzz + 26 0.194287 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 7.147695D-01 + MO Center= 2.4D-15, 3.8D-15, -4.8D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.661595 1 Sb s 34 -2.570959 1 Sb dxx - 37 -2.570959 1 Sb dyy 39 -2.570959 1 Sb dzz - 28 -1.020722 1 Sb dxx 31 -1.020722 1 Sb dyy - 33 -1.020722 1 Sb dzz 5 0.816794 1 Sb s - 4 -0.468254 1 Sb s - - + 6 5.837861 1 Sb s 34 -2.612989 1 Sb dxx + 37 -2.612989 1 Sb dyy 39 -2.612989 1 Sb dzz + 28 -1.020667 1 Sb dxx 31 -1.020667 1 Sb dyy + 33 -1.020667 1 Sb dzz 5 0.716894 1 Sb s + 4 -0.461844 1 Sb s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.991666D+01 - MO Center= -1.3D-16, -4.6D-17, 6.4D-17, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-1.921430D+01 + MO Center= 2.2D-16, -6.0D-16, -3.1D-16, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.992224 1 Sb dxx 27 -0.500752 1 Sb dzz - 25 -0.491472 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.408315D+00 - MO Center= -5.6D-17, -1.3D-16, 1.3D-16, r^2= 2.1D-01 + 25 0.974531 1 Sb dyy 27 -0.528703 1 Sb dzz + 22 -0.445828 1 Sb dxx 26 0.305430 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.026105D+00 + MO Center= 2.4D-16, 6.9D-18, 8.2D-16, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.201440 1 Sb s 3 0.700258 1 Sb s - 2 -0.265505 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.972530D+00 - MO Center= 5.0D-17, 1.6D-17, -1.5D-16, r^2= 2.4D-01 + 4 1.187099 1 Sb s 3 0.694952 1 Sb s + 2 -0.265389 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.616386D+00 + MO Center= 2.0D-16, -2.3D-16, 1.9D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.961750 1 Sb py 11 -0.570846 1 Sb py - 13 -0.500472 1 Sb px 15 0.431679 1 Sb pz - 10 0.297054 1 Sb px 12 -0.256223 1 Sb pz - 8 -0.167486 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.972530D+00 - MO Center= -3.7D-16, 4.6D-16, -1.0D-16, r^2= 2.4D-01 + 14 0.989136 1 Sb py 13 0.622557 1 Sb px + 11 -0.586598 1 Sb py 10 -0.369202 1 Sb px + 8 -0.171917 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.616386D+00 + MO Center= 1.5D-16, 4.3D-16, 4.1D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.926361 1 Sb px 14 0.629301 1 Sb py - 10 -0.549840 1 Sb px 11 -0.373521 1 Sb py - 15 -0.328052 1 Sb pz 12 0.194715 1 Sb pz - 7 -0.161323 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.972530D+00 - MO Center= -2.4D-17, 3.5D-16, -2.0D-16, r^2= 2.4D-01 + 13 0.954972 1 Sb px 14 -0.622645 1 Sb py + 10 -0.566337 1 Sb px 11 0.369254 1 Sb py + 15 -0.269429 1 Sb pz 7 -0.165979 1 Sb px + 12 0.159782 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.616386D+00 + MO Center= 4.1D-17, -2.1D-16, -1.9D-15, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.033352 1 Sb pz 12 -0.613345 1 Sb pz - 13 0.503156 1 Sb px 10 -0.298648 1 Sb px - 14 -0.201987 1 Sb py 9 -0.179955 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.511070D+00 - MO Center= 9.3D-18, 4.0D-16, -7.4D-18, r^2= 3.5D-01 + 15 1.137267 1 Sb pz 12 -0.674445 1 Sb pz + 13 0.269633 1 Sb px 9 -0.197663 1 Sb pz + 10 -0.159903 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.250031D+00 + MO Center= 1.5D-15, -1.7D-15, 3.7D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.830291 1 Sb dyz 26 -0.671541 1 Sb dyz - 29 -0.161514 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.511070D+00 - MO Center= 1.9D-16, -3.6D-16, 1.3D-17, r^2= 3.5D-01 + 29 1.742452 1 Sb dxy 23 -0.643328 1 Sb dxy + 30 0.314408 1 Sb dxz 33 -0.260104 1 Sb dzz + 31 0.213852 1 Sb dyy 32 0.167046 1 Sb dyz + + Vector 20 Occ=1.000000D+00 E=-1.250031D+00 + MO Center= -1.1D-16, -5.2D-16, 7.4D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.826749 1 Sb dxy 23 -0.670242 1 Sb dxy - 32 0.165074 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.511070D+00 - MO Center= -7.9D-19, 1.0D-16, -6.7D-17, r^2= 3.5D-01 + 31 1.013603 1 Sb dyy 33 -0.670497 1 Sb dzz + 29 -0.381194 1 Sb dxy 25 -0.374231 1 Sb dyy + 28 -0.343106 1 Sb dxx 27 0.247553 1 Sb dzz + 30 -0.223948 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.250031D+00 + MO Center= 3.5D-16, 1.2D-16, 2.4D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.042788 1 Sb dzz 31 -0.668273 1 Sb dyy - 27 -0.382603 1 Sb dzz 28 -0.374515 1 Sb dxx - 25 0.245192 1 Sb dyy 30 -0.160950 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.511070D+00 - MO Center= -2.6D-16, 2.8D-16, 7.3D-16, r^2= 3.5D-01 + 30 0.962940 1 Sb dxz 28 -0.874345 1 Sb dxx + 33 0.637845 1 Sb dzz 24 -0.355525 1 Sb dxz + 22 0.322815 1 Sb dxx 27 -0.235498 1 Sb dzz + 31 0.236500 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.250031D+00 + MO Center= -7.4D-16, 8.8D-17, -1.6D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.500982 1 Sb dxz 28 -0.592836 1 Sb dxx - 24 -0.550716 1 Sb dxz 31 0.417999 1 Sb dyy - 22 0.217514 1 Sb dxx 33 0.174837 1 Sb dzz - 25 -0.153365 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.511070D+00 - MO Center= 8.1D-16, -5.5D-16, 5.0D-16, r^2= 3.5D-01 + 30 1.520066 1 Sb dxz 24 -0.561221 1 Sb dxz + 28 0.488799 1 Sb dxx 33 -0.443315 1 Sb dzz + 29 -0.400421 1 Sb dxy 32 -0.219012 1 Sb dyz + 22 -0.180469 1 Sb dxx 27 0.163675 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.250031D+00 + MO Center= -5.1D-17, 3.8D-16, 1.6D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.043716 1 Sb dxz 28 0.796536 1 Sb dxx - 31 -0.709235 1 Sb dyy 24 -0.382944 1 Sb dxz - 22 -0.292252 1 Sb dxx 25 0.260221 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-5.566783D-01 - MO Center= 6.0D-16, 1.8D-15, 4.6D-16, r^2= 1.7D+00 + 32 1.815710 1 Sb dyz 26 -0.670375 1 Sb dyz + 29 -0.228328 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-3.460119D-01 + MO Center= 9.7D-15, 1.2D-14, 2.3D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.678721 1 Sb s 4 0.582344 1 Sb s - 6 0.333469 1 Sb s 3 0.255237 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-6.086251D-02 - MO Center= -1.7D-15, 5.5D-15, -4.5D-15, r^2= 3.6D+00 + 5 0.636426 1 Sb s 4 0.573444 1 Sb s + 6 0.567603 1 Sb s 3 0.241319 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-9.084607D-02 + MO Center= 3.5D-15, 4.5D-15, 1.1D-14, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.519595 1 Sb px 19 -0.379958 1 Sb px - 17 -0.301549 1 Sb py 13 -0.291155 1 Sb px - 18 -0.281785 1 Sb pz 20 0.220510 1 Sb py - 21 0.206058 1 Sb pz 14 0.168973 1 Sb py - 15 0.157898 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-6.086251D-02 - MO Center= -1.3D-15, 2.1D-15, 8.3D-15, r^2= 3.6D+00 + 17 0.719276 1 Sb py 14 -0.375048 1 Sb py + 20 -0.347374 1 Sb py 16 -0.264537 1 Sb px + 11 0.170082 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-9.084607D-02 + MO Center= 2.8D-15, 6.6D-15, 3.2D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.538897 1 Sb pz 21 -0.394073 1 Sb pz - 17 -0.380531 1 Sb py 15 -0.301971 1 Sb pz - 20 0.278266 1 Sb py 14 0.213230 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-6.086251D-02 - MO Center= -6.4D-15, -1.0D-14, 5.0D-15, r^2= 3.6D+00 + 16 0.725603 1 Sb px 13 -0.378347 1 Sb px + 19 -0.350430 1 Sb px 17 0.270897 1 Sb py + 10 0.171578 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-9.084607D-02 + MO Center= 4.8D-15, 2.3D-15, -2.9D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.452303 1 Sb py 16 0.406491 1 Sb px - 20 -0.330750 1 Sb py 19 -0.297250 1 Sb px - 18 0.265519 1 Sb pz 14 -0.253448 1 Sb py - 13 -0.227777 1 Sb px 21 -0.194163 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.489096D-01 - MO Center= 4.4D-14, -9.2D-14, -1.2D-13, r^2= 6.8D+00 + 18 0.765963 1 Sb pz 15 -0.399392 1 Sb pz + 21 -0.369921 1 Sb pz 12 0.181122 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.270991D-01 + MO Center= 1.0D-13, 4.5D-14, 1.2D-13, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.657077 1 Sb s 5 -1.730048 1 Sb s - 34 -1.539537 1 Sb dxx 37 -1.539537 1 Sb dyy - 39 -1.539537 1 Sb dzz 28 -0.680943 1 Sb dxx - 31 -0.680943 1 Sb dyy 33 -0.680943 1 Sb dzz - 4 -0.597682 1 Sb s 3 -0.349786 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.628192D-01 - MO Center= -3.0D-14, 4.5D-14, 1.3D-13, r^2= 6.6D+00 + 6 5.076109 1 Sb s 5 -1.872322 1 Sb s + 34 -1.272906 1 Sb dxx 37 -1.272906 1 Sb dyy + 39 -1.272906 1 Sb dzz 28 -0.534017 1 Sb dxx + 31 -0.534017 1 Sb dyy 33 -0.534017 1 Sb dzz + 4 -0.479336 1 Sb s 3 -0.350864 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.640573D-01 + MO Center= 5.9D-15, -7.8D-14, -8.1D-14, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.251043 1 Sb pz 21 1.200873 1 Sb pz - 15 -0.450518 1 Sb pz 17 0.381297 1 Sb py - 20 0.366006 1 Sb py 16 -0.269438 1 Sb px - 19 -0.258632 1 Sb px 12 0.197354 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.628192D-01 - MO Center= -2.4D-14, 4.3D-14, -1.7D-14, r^2= 6.6D+00 + 21 0.961846 1 Sb pz 18 0.929362 1 Sb pz + 20 0.898792 1 Sb py 17 0.868437 1 Sb py + 15 -0.322761 1 Sb pz 14 -0.301602 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.640573D-01 + MO Center= 3.7D-15, 1.6D-14, -8.6D-15, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.089193 1 Sb py 20 1.045514 1 Sb py - 16 -0.616982 1 Sb px 19 -0.592239 1 Sb px - 18 -0.464848 1 Sb pz 21 -0.446206 1 Sb pz - 14 -0.392234 1 Sb py 13 0.222184 1 Sb px - 11 0.171822 1 Sb py 15 0.167398 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.628192D-01 - MO Center= 8.9D-15, 4.4D-15, -5.1D-16, r^2= 6.6D+00 + 20 0.947420 1 Sb py 17 0.915423 1 Sb py + 21 -0.861410 1 Sb pz 18 -0.832317 1 Sb pz + 14 -0.317920 1 Sb py 19 0.314164 1 Sb px + 16 0.303554 1 Sb px 15 0.289058 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.640573D-01 + MO Center= -1.1D-13, 2.1D-14, -2.2D-14, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.153182 1 Sb px 19 1.106937 1 Sb px - 17 0.671835 1 Sb py 20 0.644893 1 Sb py - 13 -0.415277 1 Sb px 14 -0.241937 1 Sb py - 10 0.181917 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 3.792035D-01 - MO Center= 1.2D-14, 4.8D-16, -2.4D-15, r^2= 2.8D+00 + 19 1.278388 1 Sb px 16 1.235213 1 Sb px + 13 -0.428981 1 Sb px 21 0.266751 1 Sb pz + 18 0.257742 1 Sb pz 10 0.186637 1 Sb px + 20 -0.181379 1 Sb py 17 -0.175253 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.097378D-01 + MO Center= -2.7D-15, -9.0D-15, -2.1D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.041511 1 Sb dzz 37 -0.564459 1 Sb dyy - 34 -0.477052 1 Sb dxx 33 -0.338056 1 Sb dzz - 31 0.183214 1 Sb dyy 28 0.154843 1 Sb dxx - - Vector 33 Occ=0.000000D+00 E= 3.792035D-01 - MO Center= -4.2D-15, -4.3D-16, -1.7D-16, r^2= 2.8D+00 + 39 0.999105 1 Sb dzz 37 -0.736364 1 Sb dyy + 33 -0.317495 1 Sb dzz 34 -0.262741 1 Sb dxx + 31 0.234001 1 Sb dyy 36 0.163093 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.097378D-01 + MO Center= -2.1D-14, -2.8D-15, 7.8D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.927207 1 Sb dxx 37 -0.876743 1 Sb dyy - 28 -0.300955 1 Sb dxx 31 0.284575 1 Sb dyy - - Vector 34 Occ=0.000000D+00 E= 3.792035D-01 - MO Center= -1.2D-15, 3.6D-16, -1.2D-16, r^2= 2.8D+00 + 34 0.999488 1 Sb dxx 37 -0.716082 1 Sb dyy + 28 -0.317617 1 Sb dxx 39 -0.283405 1 Sb dzz + 35 -0.242119 1 Sb dxy 31 0.227556 1 Sb dyy + + Vector 34 Occ=0.000000D+00 E= 3.097378D-01 + MO Center= -4.9D-15, -8.9D-15, -3.7D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.324146 1 Sb dxy 38 1.118608 1 Sb dyz - 36 0.507178 1 Sb dxz 29 -0.429795 1 Sb dxy - 32 -0.363081 1 Sb dyz 30 -0.164621 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 3.792035D-01 - MO Center= 9.5D-16, -4.2D-16, 1.5D-15, r^2= 2.8D+00 + 35 1.728418 1 Sb dxy 29 -0.549256 1 Sb dxy + 38 0.456048 1 Sb dyz 23 0.184787 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.097378D-01 + MO Center= 2.2D-15, -5.4D-15, -1.2D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.728567 1 Sb dxz 30 -0.561063 1 Sb dxz - 38 -0.429251 1 Sb dyz 35 -0.299459 1 Sb dxy - 24 0.188062 1 Sb dxz - - Vector 36 Occ=0.000000D+00 E= 3.792035D-01 - MO Center= -5.1D-16, -2.6D-15, 7.5D-16, r^2= 2.8D+00 + 38 1.731552 1 Sb dyz 32 -0.550252 1 Sb dyz + 35 -0.411555 1 Sb dxy 36 0.204131 1 Sb dxz + 26 0.185122 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 3.097378D-01 + MO Center= -1.1D-15, -4.8D-16, -7.8D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.351419 1 Sb dyz 35 -1.191150 1 Sb dxy - 32 -0.438647 1 Sb dyz 29 0.386626 1 Sb dxy - - Vector 37 Occ=0.000000D+00 E= 8.538982D-01 - MO Center= 1.9D-15, 2.0D-15, 9.2D-16, r^2= 3.6D+00 + 36 1.781695 1 Sb dxz 30 -0.566186 1 Sb dxz + 35 0.193745 1 Sb dxy 24 0.190483 1 Sb dxz + 38 -0.170676 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 7.819652D-01 + MO Center= -1.6D-15, -2.9D-16, 3.9D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.224266 1 Sb s 34 -2.462392 1 Sb dxx - 37 -2.462392 1 Sb dyy 39 -2.462392 1 Sb dzz - 28 -0.987288 1 Sb dxx 31 -0.987288 1 Sb dyy - 33 -0.987288 1 Sb dzz 5 0.958601 1 Sb s - 4 -0.466049 1 Sb s - + 6 5.710880 1 Sb s 34 -2.580199 1 Sb dxx + 37 -2.580199 1 Sb dyy 39 -2.580199 1 Sb dzz + 28 -0.990052 1 Sb dxx 31 -0.990052 1 Sb dyy + 33 -0.990052 1 Sb dzz 5 0.721170 1 Sb s + 4 -0.431555 1 Sb s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 7 9 8 10 - overlap 1.000 1.000 0.770 0.865 0.813 1.000 0.808 0.645 0.711 0.885 + beta 1 2 5 5 3 6 8 9 7 11 + overlap 1.000 1.000 0.659 0.718 0.882 1.000 0.885 0.771 0.823 0.650 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 20 19 - overlap 0.887 0.996 0.979 0.979 1.000 0.927 0.951 0.910 0.898 0.897 + beta 13 12 11 10 15 17 18 16 19 22 + overlap 0.861 0.784 0.613 0.713 1.000 0.746 0.762 0.950 0.750 0.686 alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 23 21 24 25 26 27 28 29 30 - overlap 0.844 0.804 0.691 0.999 0.828 0.971 0.835 0.996 0.969 0.786 + beta 20 23 21 24 26 25 27 28 30 29 + overlap 0.550 0.633 0.714 1.000 0.933 0.974 0.956 1.000 0.869 0.757 alpha 31 32 33 34 35 36 37 38 39 - beta 31 32 33 34 35 34 37 38 39 - overlap 0.781 0.826 0.826 0.786 0.751 0.618 0.996 1.000 1.000 + beta 31 32 33 33 34 35 37 38 39 + overlap 0.841 0.789 0.636 0.713 0.876 0.894 0.999 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7513 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.05E-4 3.07E-4 3.08E-4 5.13E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:xcrho 48 61 78 0.18 0.19 0.19 0.18 0.19 0.19 2.45E-3 0.0 0.0 0.0 +dft:tabcd 48 61 78 0.24 0.25 0.25 0.24 0.25 0.26 3.31E-3 0.0 0.0 0.0 +dft:ebf 48 61 78 6.20E-2 6.80E-2 7.20E-2 6.19E-2 6.40E-2 6.64E-2 8.51E-4 0.0 0.0 0.0 +dft:excf 48 61 78 9.00E-3 9.75E-3 1.20E-2 8.16E-3 8.89E-3 9.50E-3 1.22E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 3.28E-3 3.28E-3 3.28E-3 2.53E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.63E-5 5.00E-5 5.41E-5 9.02E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 4.00E-3 4.75E-3 5.00E-3 1.97E-3 1.97E-3 1.98E-3 1.65E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 6.25E-3 7.00E-3 6.16E-3 6.17E-3 6.17E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 7.00E-3 7.50E-3 8.00E-3 5.72E-3 5.82E-3 5.86E-3 6.43E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.02E-2 1.30E-2 1.29E-2 1.29E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 7.88D-05s - Task times cpu: 16.7s wall: 16.7s - - + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F T T F 0.000000 1.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -67628,12 +15020,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + RPBE Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -67645,7 +15036,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -67660,7 +15051,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -67669,23 +15060,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 S12g (M Swart, Chem.Phys.Lett. (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.84432515 C8 coefficient - 1.17755954 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -6312.62469178 - + Non-variational initial energy ------------------------------ @@ -67694,486 +15074,609 @@ set dft:direct F 2-e energy = 2378.755459 HOMO = -0.153665 LUMO = -0.153665 + + Time after variat. SCF: 27.9 + Time prior to 1st pass: 27.9 - Time after variat. SCF: 2457.3 - Time prior to 1st pass: 2457.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 + Heap Space remaining (MW): 13.01 13008244 Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6316.0985771354 -6.32D+03 1.99D-02 6.46D-01 2460.5 - 9.21D-03 6.45D-01 - d= 0,ls=0.0,diis 2 -6316.1129995678 -1.44D-02 9.10D-03 5.53D-03 2463.7 - 5.43D-03 3.49D-03 - d= 0,ls=0.0,diis 3 -6316.1154181433 -2.42D-03 3.18D-03 2.18D-03 2466.8 - 1.94D-03 1.63D-03 - d= 0,ls=0.0,diis 4 -6316.1166557954 -1.24D-03 1.15D-04 1.30D-06 2470.0 - 4.83D-05 6.85D-07 - d= 0,ls=0.0,diis 5 -6316.1166568972 -1.10D-06 6.34D-06 5.42D-09 2473.1 - 5.56D-06 2.67D-09 - d= 0,ls=0.0,diis 6 -6316.1166569016 -4.42D-09 1.31D-07 1.24D-12 2476.2 - 8.56D-08 3.04D-13 + d= 0,ls=0.0,diis 1 -6312.2752309013 -6.31D+03 1.51D-02 7.27D-01 28.1 + 7.73D-03 7.30D-01 + d= 0,ls=0.0,diis 2 -6312.2872580030 -1.20D-02 7.45D-03 2.79D-03 28.3 + 5.61D-03 1.46D-03 + d= 0,ls=0.0,diis 3 -6312.2884296257 -1.17D-03 2.85D-03 1.59D-03 28.5 + 2.05D-03 1.04D-03 + d= 0,ls=0.0,diis 4 -6312.2894918505 -1.06D-03 1.74D-04 2.44D-06 28.7 + 9.74D-05 1.22D-06 + d= 0,ls=0.0,diis 5 -6312.2894943345 -2.48D-06 9.41D-06 1.07D-08 28.9 + 1.40D-05 5.33D-09 + d= 0,ls=0.0,diis 6 -6312.2894943455 -1.09D-08 2.28D-07 3.38D-12 29.1 + 1.81D-07 9.51D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -6316.116656901628 - One electron energy = -8692.939027578414 - Coulomb energy = 2543.862818212426 - Exchange-Corr. energy = -167.040447535641 + Total DFT energy = -6312.289494345476 + One electron energy = -8690.876488719825 + Coulomb energy = 2541.730775868233 + Exchange-Corr. energy = -163.143781493883 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 51.000000071700 - - Total iterative time = 18.9s + Numeric. integr. density = 51.000000093880 + Total iterative time = 1.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.934675D+01 - MO Center= 3.6D-17, 6.5D-17, -1.3D-16, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-1.921669D+01 + MO Center= 1.0D-16, -7.3D-17, 2.5D-17, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.987473 1 Sb dyy 22 -0.564012 1 Sb dxx - 27 -0.423461 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.115260D+00 - MO Center= -9.9D-16, -5.9D-16, 5.5D-16, r^2= 2.1D-01 + 26 1.023346 1 Sb dyz 24 0.880902 1 Sb dxz + 23 0.873131 1 Sb dxy 27 -0.317437 1 Sb dzz + 25 0.289240 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.032466D+00 + MO Center= 1.2D-15, 2.8D-17, 3.7D-16, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.193852 1 Sb s 3 0.694585 1 Sb s - 2 -0.264897 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.699460D+00 - MO Center= -7.3D-16, 1.7D-16, 3.1D-16, r^2= 2.4D-01 + 4 1.193242 1 Sb s 3 0.695345 1 Sb s + 2 -0.265362 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.622822D+00 + MO Center= 4.3D-16, 1.2D-16, 1.0D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.135009 1 Sb pz 12 -0.671656 1 Sb pz - 14 -0.239048 1 Sb py 9 -0.196708 1 Sb pz - 13 0.169897 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.699460D+00 - MO Center= 9.9D-16, 7.6D-16, 7.1D-17, r^2= 2.4D-01 + 15 1.124880 1 Sb pz 12 -0.667264 1 Sb pz + 14 0.310735 1 Sb py 9 -0.195569 1 Sb pz + 11 -0.184324 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.622822D+00 + MO Center= 7.1D-16, -4.1D-18, 6.2D-17, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.957760 1 Sb px 14 0.675980 1 Sb py - 10 -0.566767 1 Sb px 11 -0.400020 1 Sb py - 7 -0.165989 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.699460D+00 - MO Center= -3.6D-16, -1.0D-16, 2.3D-16, r^2= 2.4D-01 + 14 1.125873 1 Sb py 11 -0.667853 1 Sb py + 15 -0.303260 1 Sb pz 8 -0.195742 1 Sb py + 12 0.179890 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.622822D+00 + MO Center= -5.8D-16, 1.0D-16, 1.4D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.927449 1 Sb py 13 -0.654282 1 Sb px - 11 -0.548830 1 Sb py 10 0.387180 1 Sb px - 15 0.293271 1 Sb pz 12 -0.173547 1 Sb pz - 8 -0.160736 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.327187D+00 - MO Center= 6.5D-16, -4.2D-16, -1.3D-16, r^2= 3.5D-01 + 13 1.162729 1 Sb px 10 -0.689715 1 Sb px + 7 -0.202149 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.261883D+00 + MO Center= 7.3D-16, -5.0D-16, -4.3D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.770400 1 Sb dxy 23 -0.651481 1 Sb dxy - 30 0.498448 1 Sb dxz 24 -0.183421 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.327187D+00 - MO Center= 4.0D-16, -5.9D-17, -2.8D-16, r^2= 3.5D-01 + 29 -0.852588 1 Sb dxy 28 0.838221 1 Sb dxx + 31 -0.720695 1 Sb dyy 23 0.314891 1 Sb dxy + 22 -0.309584 1 Sb dxx 30 -0.300296 1 Sb dxz + 32 -0.287396 1 Sb dyz 25 0.266178 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.261883D+00 + MO Center= -1.3D-17, 6.2D-16, -4.0D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.704698 1 Sb dxz 24 -0.627304 1 Sb dxz - 29 -0.494140 1 Sb dxy 32 -0.484584 1 Sb dyz - 23 0.181836 1 Sb dxy 26 0.178320 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.327187D+00 - MO Center= 5.5D-16, -7.2D-17, -3.3D-15, r^2= 3.5D-01 + 32 1.600175 1 Sb dyz 26 -0.591001 1 Sb dyz + 31 -0.447594 1 Sb dyy 33 0.413087 1 Sb dzz + 29 0.219090 1 Sb dxy 25 0.165312 1 Sb dyy + 27 -0.152567 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.261883D+00 + MO Center= -6.8D-17, -6.1D-16, 4.1D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.682726 1 Sb dyz 26 -0.619219 1 Sb dyz - 30 0.466488 1 Sb dxz 33 -0.322217 1 Sb dzz - 31 0.232794 1 Sb dyy 24 -0.171661 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.327187D+00 - MO Center= 1.3D-16, 3.1D-16, -4.1D-17, r^2= 3.5D-01 + 29 0.993809 1 Sb dxy 32 -0.810740 1 Sb dyz + 33 0.666775 1 Sb dzz 31 -0.626916 1 Sb dyy + 23 -0.367049 1 Sb dxy 26 0.299435 1 Sb dyz + 27 -0.246264 1 Sb dzz 25 0.231542 1 Sb dyy + 30 0.219034 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.261883D+00 + MO Center= -9.8D-17, -5.2D-17, -5.0D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.015059 1 Sb dxx 31 -0.778739 1 Sb dyy - 22 -0.373527 1 Sb dxx 25 0.286564 1 Sb dyy - 33 -0.236320 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.327187D+00 - MO Center= -5.6D-16, 4.2D-15, -6.7D-16, r^2= 3.5D-01 + 30 1.540865 1 Sb dxz 24 -0.569096 1 Sb dxz + 28 0.449055 1 Sb dxx 29 0.423269 1 Sb dxy + 33 -0.417908 1 Sb dzz 32 0.251749 1 Sb dyz + 22 -0.165852 1 Sb dxx 23 -0.156328 1 Sb dxy + 27 0.154348 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.261883D+00 + MO Center= -3.3D-16, -1.4D-16, -8.0D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.984164 1 Sb dzz 31 -0.684008 1 Sb dyy - 32 0.563432 1 Sb dyz 27 -0.362158 1 Sb dzz - 28 -0.300156 1 Sb dxx 25 0.251705 1 Sb dyy - 26 -0.207335 1 Sb dyz - - Vector 24 Occ=1.000000D+00 E=-4.594817D-01 - MO Center= -1.7D-14, -1.3D-15, 9.0D-15, r^2= 1.7D+00 + 29 1.195666 1 Sb dxy 30 -0.916781 1 Sb dxz + 33 -0.565764 1 Sb dzz 28 0.465547 1 Sb dxx + 23 -0.441601 1 Sb dxy 24 0.338599 1 Sb dxz + 27 0.208956 1 Sb dzz 22 -0.171943 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-4.338891D-01 + MO Center= 1.6D-14, 5.6D-15, 8.9D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.675562 1 Sb s 4 0.511341 1 Sb s - 6 0.366120 1 Sb s 3 0.237336 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.043648D-01 - MO Center= 1.1D-14, 5.1D-15, 1.1D-15, r^2= 2.7D+00 + 5 0.662713 1 Sb s 4 0.510274 1 Sb s + 6 0.418554 1 Sb s 3 0.236676 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.807052D-01 + MO Center= 4.6D-15, 4.0D-15, -5.9D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.820422 1 Sb px 13 -0.407644 1 Sb px - 17 0.307085 1 Sb py 19 -0.229532 1 Sb px - 10 0.183728 1 Sb px 18 0.161449 1 Sb pz - 14 -0.152581 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-2.043648D-01 - MO Center= -5.0D-15, -2.8D-15, 1.3D-14, r^2= 2.7D+00 + 18 0.795451 1 Sb pz 15 -0.402851 1 Sb pz + 17 -0.309908 1 Sb py 21 -0.264308 1 Sb pz + 12 0.182450 1 Sb pz 14 0.156951 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-1.807052D-01 + MO Center= 4.8D-15, 1.0D-14, -1.3D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.771332 1 Sb py 14 -0.383252 1 Sb py - 16 -0.344346 1 Sb px 18 0.282722 1 Sb pz - 20 -0.215798 1 Sb py 11 0.172735 1 Sb py - 13 0.171096 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-2.043648D-01 - MO Center= -5.5D-15, -2.6D-15, -7.5D-15, r^2= 2.7D+00 + 17 0.796376 1 Sb py 14 -0.403319 1 Sb py + 18 0.296561 1 Sb pz 20 -0.264615 1 Sb py + 11 0.182662 1 Sb py 15 -0.150191 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-1.807052D-01 + MO Center= -4.0D-15, 3.9D-15, 7.1D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.829133 1 Sb pz 15 -0.411972 1 Sb pz - 17 -0.322808 1 Sb py 21 -0.231970 1 Sb pz - 12 0.185679 1 Sb pz 14 0.160394 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 7.351207D-02 - MO Center= 5.3D-14, -2.9D-14, 2.8D-14, r^2= 6.2D+00 + 16 0.845032 1 Sb px 13 -0.427961 1 Sb px + 19 -0.280782 1 Sb px 10 0.193822 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 8.486355D-02 + MO Center= 1.5D-13, 5.7D-14, 8.3D-14, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.948382 1 Sb s 5 -1.900992 1 Sb s - 34 -1.210479 1 Sb dxx 37 -1.210479 1 Sb dyy - 39 -1.210479 1 Sb dzz 28 -0.487294 1 Sb dxx - 31 -0.487294 1 Sb dyy 33 -0.487294 1 Sb dzz - 4 -0.417109 1 Sb s 3 -0.344180 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.068597D-01 - MO Center= 1.4D-15, 2.2D-14, -9.3D-15, r^2= 7.5D+00 + 6 4.957499 1 Sb s 5 -1.907274 1 Sb s + 34 -1.215795 1 Sb dxx 37 -1.215795 1 Sb dyy + 39 -1.215795 1 Sb dzz 28 -0.486219 1 Sb dxx + 31 -0.486219 1 Sb dyy 33 -0.486219 1 Sb dzz + 4 -0.417055 1 Sb s 3 -0.346233 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.161126D-01 + MO Center= 1.4D-14, -1.5D-14, -6.3D-14, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.343268 1 Sb py 17 1.191875 1 Sb py - 14 -0.400240 1 Sb py 11 0.172988 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.068597D-01 - MO Center= -1.4D-14, -4.6D-15, -4.9D-14, r^2= 7.5D+00 + 21 1.258759 1 Sb pz 18 1.144868 1 Sb pz + 15 -0.390262 1 Sb pz 20 0.359475 1 Sb py + 17 0.326950 1 Sb py 19 -0.288700 1 Sb px + 16 -0.262579 1 Sb px 12 0.169505 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.161126D-01 + MO Center= -1.4D-13, -9.3D-14, -4.6D-15, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.259365 1 Sb pz 18 1.117428 1 Sb pz - 19 0.468286 1 Sb px 16 0.415508 1 Sb px - 15 -0.375240 1 Sb pz 12 0.162183 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.068597D-01 - MO Center= -9.9D-15, -2.2D-15, 1.5D-14, r^2= 7.5D+00 + 19 1.138017 1 Sb px 16 1.035050 1 Sb px + 20 0.705999 1 Sb py 17 0.642121 1 Sb py + 13 -0.352828 1 Sb px 14 -0.218886 1 Sb py + 10 0.153246 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.161126D-01 + MO Center= -1.3D-14, 2.3D-14, -3.2D-14, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.263697 1 Sb px 16 1.121272 1 Sb px - 21 -0.467369 1 Sb pz 18 -0.414694 1 Sb pz - 13 -0.376531 1 Sb px 10 0.162741 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 1.837758D-01 - MO Center= -3.9D-15, 5.6D-15, -3.0D-15, r^2= 2.8D+00 + 20 1.081382 1 Sb py 17 0.983540 1 Sb py + 19 -0.647004 1 Sb px 16 -0.588464 1 Sb px + 21 -0.457212 1 Sb pz 18 -0.415843 1 Sb pz + 14 -0.335269 1 Sb py 13 0.200595 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.091860D-01 + MO Center= -1.3D-16, -4.5D-15, -2.8D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.328872 1 Sb dyz 34 0.582972 1 Sb dxx - 36 -0.551965 1 Sb dxz 32 -0.427154 1 Sb dyz - 35 -0.392310 1 Sb dxy 39 -0.358964 1 Sb dzz - 37 -0.224008 1 Sb dyy 28 -0.187391 1 Sb dxx - 30 0.177424 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 1.837758D-01 - MO Center= 1.8D-15, 1.0D-14, 1.4D-14, r^2= 2.8D+00 + 38 -1.198721 1 Sb dyz 35 1.160202 1 Sb dxy + 36 0.634577 1 Sb dxz 32 0.393863 1 Sb dyz + 29 -0.381207 1 Sb dxy 30 -0.208502 1 Sb dxz + 34 0.158430 1 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.091860D-01 + MO Center= -2.5D-14, -7.4D-15, 1.6D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.140214 1 Sb dyz 36 1.077529 1 Sb dxz - 34 -0.515564 1 Sb dxx 32 -0.366511 1 Sb dyz - 30 -0.346362 1 Sb dxz 37 0.269525 1 Sb dyy - 39 0.246040 1 Sb dzz 28 0.165723 1 Sb dxx - - Vector 34 Occ=0.000000D+00 E= 1.837758D-01 - MO Center= 6.0D-16, 5.0D-15, -2.7D-15, r^2= 2.8D+00 + 34 1.020818 1 Sb dxx 37 -0.622351 1 Sb dyy + 39 -0.398467 1 Sb dzz 28 -0.335409 1 Sb dxx + 35 -0.234165 1 Sb dxy 31 0.204485 1 Sb dyy + 38 0.172798 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 2.091860D-01 + MO Center= -1.3D-15, 1.7D-14, 1.6D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.449997 1 Sb dxy 36 -0.885239 1 Sb dxz - 29 -0.466088 1 Sb dxy 38 0.405432 1 Sb dyz - 30 0.284552 1 Sb dxz 34 -0.264894 1 Sb dxx - 23 0.156494 1 Sb dxy 37 0.150000 1 Sb dyy - - Vector 35 Occ=0.000000D+00 E= 1.837758D-01 - MO Center= -3.2D-15, -8.5D-15, -6.8D-15, r^2= 2.8D+00 + 39 0.960370 1 Sb dzz 37 -0.830091 1 Sb dyy + 33 -0.315548 1 Sb dzz 31 0.272742 1 Sb dyy + + Vector 35 Occ=0.000000D+00 E= 2.091860D-01 + MO Center= -6.9D-15, 2.5D-15, -7.4D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.000706 1 Sb dxy 36 1.003183 1 Sb dxz - 34 0.641490 1 Sb dxx 37 -0.353022 1 Sb dyy - 29 -0.321668 1 Sb dxy 30 -0.322464 1 Sb dxz - 39 -0.288468 1 Sb dzz 28 -0.206201 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 1.837758D-01 - MO Center= -2.9D-17, -2.2D-15, 9.1D-16, r^2= 2.8D+00 + 36 1.668738 1 Sb dxz 35 -0.639228 1 Sb dxy + 30 -0.548296 1 Sb dxz 38 0.243638 1 Sb dyz + 29 0.210031 1 Sb dxy 24 0.185062 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 2.091860D-01 + MO Center= -3.3D-15, -4.2D-15, -3.2D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.904141 1 Sb dyy 39 -0.895328 1 Sb dzz - 31 -0.290628 1 Sb dyy 33 0.287795 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.008836D-01 - MO Center= -9.1D-15, 8.3D-16, 1.8D-15, r^2= 4.1D+00 + 38 1.315964 1 Sb dyz 35 1.204384 1 Sb dxy + 32 -0.432385 1 Sb dyz 29 -0.395723 1 Sb dxy + 36 0.271361 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 7.133024D-01 + MO Center= 1.0D-15, 1.4D-15, 1.0D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.822984 1 Sb s 34 -2.603260 1 Sb dxx - 37 -2.603260 1 Sb dyy 39 -2.603260 1 Sb dzz - 28 -0.994462 1 Sb dxx 31 -0.994462 1 Sb dyy - 33 -0.994462 1 Sb dzz 5 0.697152 1 Sb s - 4 -0.416395 1 Sb s - - + 6 5.827022 1 Sb s 34 -2.610747 1 Sb dxx + 37 -2.610747 1 Sb dyy 39 -2.610747 1 Sb dzz + 28 -1.021606 1 Sb dxx 31 -1.021606 1 Sb dyy + 33 -1.021606 1 Sb dzz 5 0.723706 1 Sb s + 4 -0.464390 1 Sb s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.934457D+01 - MO Center= 2.0D-16, -4.2D-16, 1.6D-16, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-1.921458D+01 + MO Center= 2.2D-16, 2.1D-16, 1.6D-16, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.970504 1 Sb dyy 22 -0.660540 1 Sb dxx - 27 -0.309964 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.110125D+00 - MO Center= -6.0D-16, -2.4D-16, 5.5D-16, r^2= 2.1D-01 + 27 0.892906 1 Sb dzz 22 -0.607407 1 Sb dxx + 26 0.499202 1 Sb dyz 23 -0.388265 1 Sb dxy + 25 -0.285499 1 Sb dyy 24 -0.246421 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.027605D+00 + MO Center= 1.2D-15, 2.3D-16, 1.8D-16, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.187050 1 Sb s 3 0.693881 1 Sb s - 2 -0.264806 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.694394D+00 - MO Center= -2.7D-16, 4.6D-17, -2.2D-16, r^2= 2.4D-01 + 4 1.186145 1 Sb s 3 0.694784 1 Sb s + 2 -0.265346 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.617585D+00 + MO Center= 2.6D-16, 4.3D-16, -4.6D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.150228 1 Sb pz 12 -0.680500 1 Sb pz - 13 -0.218877 1 Sb px 9 -0.199285 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.694394D+00 - MO Center= 1.3D-16, 1.8D-16, 2.7D-16, r^2= 2.4D-01 + 15 1.128918 1 Sb pz 12 -0.669445 1 Sb pz + 14 0.280371 1 Sb py 9 -0.196193 1 Sb pz + 11 -0.166259 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.617585D+00 + MO Center= 2.0D-16, 7.2D-16, 5.3D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.071786 1 Sb px 10 -0.634092 1 Sb px - 14 0.417695 1 Sb py 11 -0.247117 1 Sb py - 15 0.229747 1 Sb pz 7 -0.185695 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.694394D+00 - MO Center= -3.4D-16, 1.9D-16, 6.2D-17, r^2= 2.4D-01 + 14 1.131931 1 Sb py 11 -0.671232 1 Sb py + 15 -0.290992 1 Sb pz 8 -0.196717 1 Sb py + 12 0.172557 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.617585D+00 + MO Center= -6.5D-16, -8.9D-17, 2.5D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.093830 1 Sb py 11 -0.647133 1 Sb py - 13 -0.423491 1 Sb px 10 0.250547 1 Sb px - 8 -0.189514 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.318529D+00 - MO Center= -1.4D-17, -6.0D-17, 1.8D-16, r^2= 3.4D-01 + 13 1.160444 1 Sb px 10 -0.688141 1 Sb px + 7 -0.201672 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.250832D+00 + MO Center= 3.6D-16, -7.7D-16, 2.4D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.839756 1 Sb dyz 26 -0.676752 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.318529D+00 - MO Center= -7.5D-17, -1.2D-16, 2.0D-16, r^2= 3.4D-01 + 31 0.965717 1 Sb dyy 28 -0.751556 1 Sb dxx + 30 -0.463634 1 Sb dxz 25 -0.356523 1 Sb dyy + 22 0.277459 1 Sb dxx 32 0.241191 1 Sb dyz + 33 -0.214161 1 Sb dzz 29 0.186848 1 Sb dxy + 24 0.171164 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.250832D+00 + MO Center= -8.2D-16, -6.9D-17, -1.9D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.603273 1 Sb dxz 29 -0.906606 1 Sb dxy - 24 -0.589762 1 Sb dxz 23 0.333494 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.318529D+00 - MO Center= 4.9D-16, 3.0D-16, 1.9D-16, r^2= 3.4D-01 + 30 1.720619 1 Sb dxz 24 -0.635217 1 Sb dxz + 29 0.343901 1 Sb dxy 28 -0.315390 1 Sb dxx + 33 0.161690 1 Sb dzz 31 0.153700 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.250832D+00 + MO Center= -1.4D-16, -7.0D-16, -1.1D-15, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.600721 1 Sb dxy 30 0.909140 1 Sb dxz - 23 -0.588823 1 Sb dxy 24 -0.334426 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.318529D+00 - MO Center= 3.1D-16, 2.0D-17, -7.1D-18, r^2= 3.4D-01 + 33 1.001844 1 Sb dzz 28 -0.602746 1 Sb dxx + 32 0.438419 1 Sb dyz 31 -0.399098 1 Sb dyy + 30 -0.382956 1 Sb dxz 27 -0.369860 1 Sb dzz + 22 0.222522 1 Sb dxx 26 -0.161855 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.250832D+00 + MO Center= -3.2D-16, 1.9D-16, -3.5D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.025627 1 Sb dxx 31 -0.761713 1 Sb dyy - 22 -0.377275 1 Sb dxx 25 0.280195 1 Sb dyy - 33 -0.263914 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.318529D+00 - MO Center= -1.4D-16, 2.7D-16, -4.0D-16, r^2= 3.4D-01 + 32 1.326463 1 Sb dyz 29 1.140244 1 Sb dxy + 26 -0.489703 1 Sb dyz 23 -0.420955 1 Sb dxy + 28 0.317413 1 Sb dxx 33 -0.205748 1 Sb dzz + 30 -0.154588 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.250832D+00 + MO Center= 7.5D-17, -4.5D-18, -5.5D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.030947 1 Sb dzz 31 -0.743746 1 Sb dyy - 27 -0.379233 1 Sb dzz 28 -0.287201 1 Sb dxx - 25 0.273586 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-3.885484D-01 - MO Center= -8.9D-15, 8.9D-16, 5.1D-15, r^2= 1.7D+00 + 29 1.392148 1 Sb dxy 32 -1.169351 1 Sb dyz + 23 -0.513952 1 Sb dxy 26 0.431700 1 Sb dyz + 30 -0.220515 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-3.449117D-01 + MO Center= 1.2D-14, 5.1D-15, 9.6D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.635633 1 Sb s 4 0.580662 1 Sb s - 6 0.475185 1 Sb s 3 0.241192 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.326952D-01 - MO Center= 9.4D-15, 9.0D-15, 1.7D-14, r^2= 2.9D+00 + 5 0.625091 1 Sb s 6 0.591221 1 Sb s + 4 0.575696 1 Sb s 3 0.239909 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-9.151607D-02 + MO Center= 3.9D-15, 3.1D-15, 3.4D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.753933 1 Sb px 13 -0.381412 1 Sb px - 17 0.339803 1 Sb py 19 -0.280553 1 Sb px - 10 0.172030 1 Sb px 14 -0.171905 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-1.326952D-01 - MO Center= -2.3D-15, -3.9D-15, 4.3D-15, r^2= 2.9D+00 + 17 0.719142 1 Sb py 14 -0.377069 1 Sb py + 20 -0.366212 1 Sb py 18 -0.225379 1 Sb pz + 11 0.171058 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-9.151607D-02 + MO Center= 6.7D-15, -7.5D-16, 1.0D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.762671 1 Sb py 14 -0.385833 1 Sb py - 16 -0.337592 1 Sb px 20 -0.283804 1 Sb py - 11 0.174024 1 Sb py 13 0.170787 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-1.326952D-01 - MO Center= -4.0D-15, -1.2D-14, -2.5D-15, r^2= 2.9D+00 + 18 0.722912 1 Sb pz 15 -0.379046 1 Sb pz + 21 -0.368132 1 Sb pz 17 0.234441 1 Sb py + 12 0.171955 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-9.151607D-02 + MO Center= -4.4D-15, 3.1D-15, 3.7D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.825998 1 Sb pz 15 -0.417870 1 Sb pz - 21 -0.307369 1 Sb pz 12 0.188474 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.144771D-01 - MO Center= -1.8D-13, -3.6D-15, 1.3D-13, r^2= 6.1D+00 + 16 0.751888 1 Sb px 13 -0.394239 1 Sb px + 19 -0.382887 1 Sb px 10 0.178847 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.220523D-01 + MO Center= 7.0D-14, 2.0D-14, 1.2D-13, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.918618 1 Sb s 5 -1.896805 1 Sb s - 34 -1.200171 1 Sb dxx 37 -1.200171 1 Sb dyy - 39 -1.200171 1 Sb dzz 28 -0.496931 1 Sb dxx - 31 -0.496931 1 Sb dyy 33 -0.496931 1 Sb dzz - 4 -0.445759 1 Sb s 3 -0.348129 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.540777D-01 - MO Center= 9.1D-15, 2.2D-14, 1.4D-14, r^2= 7.3D+00 + 6 5.062487 1 Sb s 5 -1.880028 1 Sb s + 34 -1.267451 1 Sb dxx 37 -1.267451 1 Sb dyy + 39 -1.267451 1 Sb dzz 28 -0.528355 1 Sb dxx + 31 -0.528355 1 Sb dyy 33 -0.528355 1 Sb dzz + 4 -0.473983 1 Sb s 3 -0.351467 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.636989D-01 + MO Center= 1.6D-14, -1.3D-14, -1.1D-14, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.206755 1 Sb py 17 1.116816 1 Sb py - 19 0.423139 1 Sb px 16 0.391602 1 Sb px - 21 0.382802 1 Sb pz 14 -0.380312 1 Sb py - 18 0.354272 1 Sb pz 11 0.164594 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.540777D-01 - MO Center= 2.5D-14, 4.6D-14, -1.4D-13, r^2= 7.3D+00 + 19 0.917297 1 Sb px 16 0.894529 1 Sb px + 21 -0.692789 1 Sb pz 18 -0.675593 1 Sb pz + 20 -0.637614 1 Sb py 17 -0.621788 1 Sb py + 13 -0.311596 1 Sb px 15 0.235333 1 Sb pz + 14 0.216591 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.636989D-01 + MO Center= -1.5D-14, 5.6D-14, -7.2D-14, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.275344 1 Sb pz 18 1.180293 1 Sb pz - 15 -0.401928 1 Sb pz 20 -0.327861 1 Sb py - 17 -0.303426 1 Sb py 19 -0.218736 1 Sb px - 16 -0.202434 1 Sb px 12 0.173949 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.540777D-01 - MO Center= 1.5D-13, -5.5D-14, 8.7D-15, r^2= 7.3D+00 + 21 1.017351 1 Sb pz 18 0.992099 1 Sb pz + 20 -0.805997 1 Sb py 17 -0.785991 1 Sb py + 15 -0.345584 1 Sb pz 14 0.273789 1 Sb py + 19 0.208105 1 Sb px 16 0.202940 1 Sb px + 12 0.150397 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.636989D-01 + MO Center= -7.4D-14, -6.5D-14, -4.0D-14, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.246976 1 Sb px 16 1.154039 1 Sb px - 20 -0.467002 1 Sb py 17 -0.432196 1 Sb py - 13 -0.392988 1 Sb px 10 0.170080 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.579443D-01 - MO Center= -1.5D-16, -1.4D-15, -3.2D-15, r^2= 2.8D+00 + 19 0.918259 1 Sb px 16 0.895467 1 Sb px + 20 0.819609 1 Sb py 17 0.799265 1 Sb py + 21 0.461500 1 Sb pz 18 0.450045 1 Sb pz + 13 -0.311923 1 Sb px 14 -0.278413 1 Sb py + 15 -0.156767 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 3.091213D-01 + MO Center= -5.1D-15, 7.4D-16, -4.4D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.037215 1 Sb dzz 34 -0.552684 1 Sb dxx - 37 -0.484532 1 Sb dyy 33 -0.324589 1 Sb dzz - 28 0.172958 1 Sb dxx 35 0.172003 1 Sb dxy - 31 0.151630 1 Sb dyy - - Vector 33 Occ=0.000000D+00 E= 2.579443D-01 - MO Center= 4.8D-15, 1.6D-15, -8.3D-16, r^2= 2.8D+00 + 37 1.010391 1 Sb dyy 39 -0.725008 1 Sb dzz + 31 -0.320732 1 Sb dyy 34 -0.285383 1 Sb dxx + 33 0.230142 1 Sb dzz + + Vector 33 Occ=0.000000D+00 E= 3.091213D-01 + MO Center= -1.3D-15, -3.1D-16, -2.0D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.701781 1 Sb dxy 29 -0.532559 1 Sb dxy - 36 0.425373 1 Sb dxz 38 -0.361656 1 Sb dyz - 23 0.178326 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.579443D-01 - MO Center= 3.4D-15, -9.0D-17, -3.6D-16, r^2= 2.8D+00 + 34 1.002591 1 Sb dxx 39 -0.746852 1 Sb dzz + 28 -0.318256 1 Sb dxx 37 -0.255739 1 Sb dyy + 33 0.237076 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 3.091213D-01 + MO Center= -5.4D-15, -7.4D-16, 5.2D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.744736 1 Sb dxz 30 -0.546002 1 Sb dxz - 35 -0.452695 1 Sb dxy 24 0.182827 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.579443D-01 - MO Center= 2.6D-15, 4.7D-16, 2.0D-17, r^2= 2.8D+00 + 35 1.328277 1 Sb dxy 36 -1.222407 1 Sb dxz + 29 -0.421640 1 Sb dxy 30 0.388033 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.091213D-01 + MO Center= -4.9D-15, -3.1D-15, -4.3D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 -0.908046 1 Sb dyy 34 0.877512 1 Sb dxx - 31 0.284166 1 Sb dyy 28 -0.274610 1 Sb dxx - 38 -0.239734 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 2.579443D-01 - MO Center= -8.2D-15, -8.6D-15, -2.2D-14, r^2= 2.8D+00 + 36 1.283368 1 Sb dxz 35 1.196262 1 Sb dxy + 38 -0.429256 1 Sb dyz 30 -0.407384 1 Sb dxz + 29 -0.379734 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.091213D-01 + MO Center= -1.3D-15, -4.5D-15, -5.0D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.750365 1 Sb dyz 32 -0.547763 1 Sb dyz - 35 0.344641 1 Sb dxy 36 0.191468 1 Sb dxz - 26 0.183417 1 Sb dyz - - Vector 37 Occ=0.000000D+00 E= 7.486283D-01 - MO Center= 3.7D-15, 2.3D-15, -2.5D-15, r^2= 4.1D+00 + 38 1.751469 1 Sb dyz 32 -0.555976 1 Sb dyz + 36 0.342848 1 Sb dxz 35 0.259193 1 Sb dxy + 26 0.187016 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 7.833969D-01 + MO Center= -3.0D-16, 7.7D-17, -3.1D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.839584 1 Sb s 34 -2.607045 1 Sb dxx - 37 -2.607045 1 Sb dyy 39 -2.607045 1 Sb dzz - 28 -0.986633 1 Sb dxx 31 -0.986633 1 Sb dyy - 33 -0.986633 1 Sb dzz 5 0.664598 1 Sb s - 4 -0.409005 1 Sb s - + 6 5.718350 1 Sb s 34 -2.582168 1 Sb dxx + 37 -2.582168 1 Sb dyy 39 -2.582168 1 Sb dzz + 28 -0.991226 1 Sb dxx 31 -0.991226 1 Sb dyy + 33 -0.991226 1 Sb dzz 5 0.718770 1 Sb s + 4 -0.433031 1 Sb s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 5 3 6 9 7 8 10 - overlap 1.000 1.000 0.739 0.741 0.997 1.000 0.889 0.971 0.905 0.990 + beta 1 2 3 4 5 6 9 7 8 11 + overlap 1.000 1.000 0.774 0.909 0.697 1.000 0.820 0.851 0.945 0.661 alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 13 14 15 16 17 18 21 20 - overlap 0.759 0.765 0.988 0.986 1.000 0.935 0.952 0.936 0.966 0.950 + beta 10 12 14 13 15 16 17 18 19 22 + overlap 0.535 0.672 0.835 0.711 1.000 0.981 1.000 0.981 0.795 0.693 alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 22 23 24 25 26 27 28 29 30 - overlap 0.920 1.000 0.951 1.000 0.996 0.931 0.931 1.000 0.925 0.854 + beta 23 20 22 24 26 25 27 28 29 31 + overlap 0.744 0.710 0.628 1.000 0.773 0.751 0.974 1.000 0.773 0.934 alpha 31 32 33 34 35 36 37 38 39 - beta 31 36 36 34 33 32 37 38 39 - overlap 0.843 0.690 0.631 0.681 0.643 0.832 1.000 1.000 1.000 + beta 30 35 33 32 34 36 37 38 39 + overlap 0.832 0.832 0.911 0.920 0.883 0.832 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7507 (Exact = 3.7500) - - - Task times cpu: 20.7s wall: 20.7s + = 3.7514 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 3.14E-4 3.17E-4 3.19E-4 5.32E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:xcrho 48 63 72 0.18 0.18 0.18 0.18 0.18 0.19 2.60E-3 0.0 0.0 0.0 +dft:tabcd 48 63 72 0.24 0.25 0.26 0.24 0.25 0.26 3.55E-3 0.0 0.0 0.0 +dft:ebf 48 63 72 6.00E-2 6.42E-2 7.10E-2 6.23E-2 6.40E-2 6.59E-2 9.16E-4 0.0 0.0 0.0 +dft:excf 48 63 72 9.00E-3 1.15E-2 1.50E-2 1.10E-2 1.17E-2 1.22E-2 1.69E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 4.00E-3 5.00E-3 3.58E-3 3.59E-3 3.59E-3 2.76E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.77E-5 5.08E-5 5.34E-5 8.90E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 5.00E-4 1.00E-3 1.92E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.25E-3 6.00E-3 6.13E-3 6.13E-3 6.14E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.75E-3 6.00E-3 5.67E-3 5.79E-3 5.83E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 8.50E-3 1.30E-2 1.31E-2 1.31E-2 1.32E-2 1.32E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F T T F 0.000000 1.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -68191,12 +15694,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + PKZB metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -68208,7 +15710,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -68223,7 +15725,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -68232,24 +15734,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.25000000 Hartree-Fock Exchange - 1.00000000 S12h (M Swart, Chem.Phys.Lett. (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.37705816 C8 coefficient - 1.07735222 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -6312.62469178 - + Non-variational initial energy ------------------------------ @@ -68258,485 +15748,614 @@ set dft:direct F 2-e energy = 2378.755459 HOMO = -0.153665 LUMO = -0.153665 + + Time after variat. SCF: 29.3 + Time prior to 1st pass: 29.3 - Time after variat. SCF: 2478.1 - Time prior to 1st pass: 2478.1 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 + Heap Space remaining (MW): 13.01 13008244 Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.3131667559 -6.32D+03 1.58D-02 2.71D-01 2481.2 - 6.84D-03 2.65D-01 - d= 0,ls=0.0,diis 2 -6315.3275896233 -1.44D-02 4.04D-03 2.53D-03 2484.4 - 3.15D-03 1.67D-03 - d= 0,ls=0.0,diis 3 -6315.3287079893 -1.12D-03 1.24D-03 4.36D-04 2487.5 - 8.24D-04 3.89D-04 - d= 0,ls=0.0,diis 4 -6315.3289124448 -2.04D-04 5.07D-05 1.31D-07 2490.7 - 5.50D-05 1.26D-07 - d= 0,ls=0.0,diis 5 -6315.3289126577 -2.13D-07 3.53D-06 4.69D-09 2493.8 - 1.35D-05 6.68D-09 - d= 0,ls=0.0,diis 6 -6315.3289126632 -5.50D-09 2.65D-07 9.14D-12 2497.0 - 4.82D-07 2.72D-12 + d= 0,ls=0.0,diis 1 -6310.1218923186 -6.31D+03 1.48D-02 8.24D-01 29.5 + 7.65D-03 8.27D-01 + d= 0,ls=0.0,diis 2 -6310.1353830112 -1.35D-02 6.01D-03 2.26D-03 29.8 + 5.56D-03 1.16D-03 + d= 0,ls=0.0,diis 3 -6310.1364170290 -1.03D-03 2.18D-03 1.04D-03 30.0 + 1.74D-03 7.15D-04 + d= 0,ls=0.0,diis 4 -6310.1370653291 -6.48D-04 1.35D-04 1.53D-06 30.2 + 7.67D-05 7.79D-07 + d= 0,ls=0.0,diis 5 -6310.1370668187 -1.49D-06 7.58D-06 9.35D-09 30.5 + 1.46D-05 4.79D-09 + d= 0,ls=0.0,diis 6 -6310.1370668273 -8.54D-09 2.39D-07 3.94D-12 30.7 + 2.82D-07 9.87D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -6315.328912663166 - One electron energy = -8692.679249088384 - Coulomb energy = 2543.602402273312 - Exchange-Corr. energy = -166.252065848096 + Total DFT energy = -6310.137066827285 + One electron energy = -8690.837456655039 + Coulomb energy = 2541.687440120039 + Exchange-Corr. energy = -160.987050292284 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 51.000000070913 - - Total iterative time = 18.9s + Numeric. integr. density = 51.000000088461 + Total iterative time = 1.4s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.969472D+01 - MO Center= -4.5D-16, -2.9D-17, -7.4D-17, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-1.920484D+01 + MO Center= 8.4D-17, 7.0D-16, -1.0D-15, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.912628 1 Sb dxx 27 -0.767247 1 Sb dzz - 26 0.228913 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-5.363617D+00 - MO Center= -1.5D-16, -1.5D-16, 1.3D-16, r^2= 2.1D-01 + 27 0.941141 1 Sb dzz 25 -0.627113 1 Sb dyy + 26 -0.414389 1 Sb dyz 22 -0.314028 1 Sb dxx + 23 0.163605 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.039538D+00 + MO Center= -1.8D-16, 6.0D-16, 1.5D-16, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.190542 1 Sb s 3 0.696791 1 Sb s - 2 -0.263340 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.896292D+00 - MO Center= -3.5D-16, 4.2D-17, 1.7D-16, r^2= 2.4D-01 + 4 1.186210 1 Sb s 3 0.697169 1 Sb s + 2 -0.264491 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.624854D+00 + MO Center= -3.7D-16, 1.7D-16, -5.6D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.156149 1 Sb px 10 -0.683624 1 Sb px - 7 -0.200131 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.896292D+00 - MO Center= 1.1D-16, 2.7D-16, -1.4D-16, r^2= 2.4D-01 + 15 1.064755 1 Sb pz 12 -0.631575 1 Sb pz + 14 0.451008 1 Sb py 11 -0.267522 1 Sb py + 9 -0.185152 1 Sb pz 13 -0.178969 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-3.624854D+00 + MO Center= -4.9D-17, 3.7D-17, -5.8D-17, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.931998 1 Sb py 15 -0.709090 1 Sb pz - 11 -0.551085 1 Sb py 12 0.419281 1 Sb pz - 8 -0.161330 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.896292D+00 - MO Center= 1.1D-16, -3.6D-16, -4.7D-16, r^2= 2.4D-01 + 13 0.878518 1 Sb px 14 0.753604 1 Sb py + 10 -0.521106 1 Sb px 11 -0.447011 1 Sb py + 15 -0.171545 1 Sb pz 7 -0.152767 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.624854D+00 + MO Center= 3.2D-16, -2.4D-16, 7.1D-17, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.923959 1 Sb pz 14 0.695873 1 Sb py - 12 -0.546332 1 Sb pz 11 -0.411466 1 Sb py - 13 -0.186412 1 Sb px 9 -0.159939 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.425039D+00 - MO Center= 8.2D-17, 2.6D-17, -3.1D-16, r^2= 3.5D-01 + 14 -0.773184 1 Sb py 13 0.751875 1 Sb px + 11 0.458626 1 Sb py 15 0.453884 1 Sb pz + 10 -0.445986 1 Sb px 12 -0.269228 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.258664D+00 + MO Center= -1.2D-15, -1.1D-15, 7.6D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.810277 1 Sb dxz 24 -0.665777 1 Sb dxz - 32 -0.260229 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.425039D+00 - MO Center= -7.7D-16, 4.9D-16, 2.6D-16, r^2= 3.5D-01 + 30 1.178969 1 Sb dxz 32 0.857090 1 Sb dyz + 31 0.586201 1 Sb dyy 28 -0.475999 1 Sb dxx + 24 -0.435555 1 Sb dxz 26 -0.316641 1 Sb dyz + 29 -0.283568 1 Sb dxy 25 -0.216564 1 Sb dyy + 22 0.175852 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.258664D+00 + MO Center= 7.2D-17, -1.7D-16, 1.3D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.548309 1 Sb dxy 32 -0.613028 1 Sb dyz - 23 -0.569432 1 Sb dxy 31 -0.450044 1 Sb dyy - 33 0.231325 1 Sb dzz 26 0.225457 1 Sb dyz - 28 0.218719 1 Sb dxx 25 0.165515 1 Sb dyy - - Vector 21 Occ=1.000000D+00 E=-1.425039D+00 - MO Center= 2.1D-16, 7.5D-16, 2.5D-16, r^2= 3.5D-01 + 32 1.569646 1 Sb dyz 30 -0.896061 1 Sb dxz + 26 -0.579885 1 Sb dyz 24 0.331038 1 Sb dxz + 31 -0.172557 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.258664D+00 + MO Center= 5.5D-16, -2.1D-16, 4.4D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.983948 1 Sb dxy 32 0.807350 1 Sb dyz - 31 0.747763 1 Sb dyy 33 -0.380979 1 Sb dzz - 28 -0.366784 1 Sb dxx 23 -0.361873 1 Sb dxy - 26 -0.296924 1 Sb dyz 30 0.295400 1 Sb dxz - 25 -0.275010 1 Sb dyy - - Vector 22 Occ=1.000000D+00 E=-1.425039D+00 - MO Center= 3.8D-16, -3.3D-16, 7.9D-16, r^2= 3.5D-01 + 30 0.986018 1 Sb dxz 31 -0.777351 1 Sb dyy + 28 0.621571 1 Sb dxx 29 -0.549878 1 Sb dxy + 24 -0.364272 1 Sb dxz 25 0.287182 1 Sb dyy + 32 0.255543 1 Sb dyz 22 -0.229631 1 Sb dxx + 23 0.203145 1 Sb dxy 33 0.155780 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.258664D+00 + MO Center= -1.4D-16, 2.2D-16, 3.3D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.510661 1 Sb dyz 31 -0.597572 1 Sb dyy - 26 -0.555586 1 Sb dyz 28 0.343893 1 Sb dxx - 33 0.253679 1 Sb dzz 25 0.219773 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.425039D+00 - MO Center= 2.2D-16, 1.4D-17, 3.4D-16, r^2= 3.5D-01 + 29 1.717244 1 Sb dxy 23 -0.634413 1 Sb dxy + 30 0.451568 1 Sb dxz 32 0.314186 1 Sb dyz + 31 -0.193997 1 Sb dyy 24 -0.166826 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.258664D+00 + MO Center= 8.3D-17, -1.0D-16, 1.8D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.928658 1 Sb dzz 28 0.908796 1 Sb dxx - 27 0.341539 1 Sb dzz 22 -0.334234 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-5.242674D-01 - MO Center= -3.8D-15, -5.1D-15, 1.2D-16, r^2= 1.7D+00 + 33 1.031969 1 Sb dzz 28 -0.703470 1 Sb dxx + 27 -0.381247 1 Sb dzz 31 -0.328499 1 Sb dyy + 22 0.259888 1 Sb dxx 29 -0.162107 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-4.344174D-01 + MO Center= -1.3D-15, 3.1D-15, 5.4D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.669776 1 Sb s 4 0.487226 1 Sb s - 6 0.402989 1 Sb s 3 0.233565 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.409233D-01 - MO Center= -1.1D-14, 3.5D-15, -1.7D-15, r^2= 2.7D+00 + 5 0.655324 1 Sb s 4 0.495697 1 Sb s + 6 0.427410 1 Sb s 3 0.234316 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.805761D-01 + MO Center= 1.3D-14, 3.1D-15, -7.4D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.860069 1 Sb py 14 -0.428320 1 Sb py - 20 -0.238997 1 Sb py 16 -0.236369 1 Sb px - 11 0.192943 1 Sb py - - Vector 26 Occ=1.000000D+00 E=-2.409233D-01 - MO Center= 2.9D-15, -2.1D-15, 8.5D-16, r^2= 2.7D+00 + 16 0.561575 1 Sb px 18 -0.485611 1 Sb pz + 17 -0.445825 1 Sb py 13 -0.283783 1 Sb px + 15 0.245395 1 Sb pz 14 0.225290 1 Sb py + 19 -0.179542 1 Sb px 21 0.155255 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-1.805761D-01 + MO Center= -5.8D-15, 1.4D-14, -1.1D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.841967 1 Sb px 13 -0.419304 1 Sb px - 19 -0.233967 1 Sb px 17 0.232150 1 Sb py - 10 0.188882 1 Sb px 18 0.181109 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-2.409233D-01 - MO Center= 3.1D-15, 2.1D-16, -8.7D-15, r^2= 2.7D+00 + 17 0.650044 1 Sb py 16 0.568905 1 Sb px + 14 -0.328489 1 Sb py 13 -0.287486 1 Sb px + 20 -0.207826 1 Sb py 19 -0.181885 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-1.805761D-01 + MO Center= 4.9D-15, 1.4D-14, 1.2D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.873378 1 Sb pz 15 -0.434947 1 Sb pz - 21 -0.242695 1 Sb pz 12 0.195928 1 Sb pz - 16 -0.175567 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 9.865134D-02 - MO Center= -1.4D-13, 1.6D-13, 1.4D-13, r^2= 6.2D+00 + 18 0.714417 1 Sb pz 15 -0.361019 1 Sb pz + 17 -0.358646 1 Sb py 16 0.333055 1 Sb px + 21 -0.228407 1 Sb pz 14 0.181236 1 Sb py + 13 -0.168304 1 Sb px 12 0.163480 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.012429D-01 + MO Center= -3.5D-14, 1.1D-13, -3.2D-14, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.000670 1 Sb s 5 -1.906656 1 Sb s - 34 -1.234652 1 Sb dxx 37 -1.234652 1 Sb dyy - 39 -1.234652 1 Sb dzz 28 -0.488333 1 Sb dxx - 31 -0.488333 1 Sb dyy 33 -0.488333 1 Sb dzz - 4 -0.409077 1 Sb s 3 -0.344708 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.339895D-01 - MO Center= 1.4D-13, -9.7D-14, 3.9D-14, r^2= 7.5D+00 + 6 4.886208 1 Sb s 5 -1.920892 1 Sb s + 34 -1.185008 1 Sb dxx 37 -1.185008 1 Sb dyy + 39 -1.185008 1 Sb dzz 28 -0.472522 1 Sb dxx + 31 -0.472522 1 Sb dyy 33 -0.472522 1 Sb dzz + 4 -0.411558 1 Sb s 3 -0.348079 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.317810D-01 + MO Center= -8.0D-15, -8.4D-15, 5.6D-15, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.062201 1 Sb px 16 0.941612 1 Sb px - 20 -0.776231 1 Sb py 17 -0.688107 1 Sb py - 13 -0.316634 1 Sb px 21 0.293524 1 Sb pz - 18 0.260201 1 Sb pz 14 0.231388 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.339895D-01 - MO Center= 4.9D-14, 6.6D-15, -1.5D-13, r^2= 7.5D+00 + 19 1.277867 1 Sb px 16 1.155615 1 Sb px + 20 0.409460 1 Sb py 13 -0.393238 1 Sb px + 17 0.370287 1 Sb py 10 0.170753 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.317810D-01 + MO Center= -2.0D-15, 4.3D-16, 2.0D-14, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.289263 1 Sb pz 18 1.142895 1 Sb pz - 19 -0.390588 1 Sb px 15 -0.384319 1 Sb pz - 16 -0.346245 1 Sb px 12 0.165983 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.339895D-01 - MO Center= -3.5D-14, -6.7D-15, -1.2D-14, r^2= 7.5D+00 + 21 1.335897 1 Sb pz 18 1.208093 1 Sb pz + 15 -0.411095 1 Sb pz 12 0.178507 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.317810D-01 + MO Center= 3.8D-14, -1.1D-13, 8.2D-15, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.101010 1 Sb py 17 0.976014 1 Sb py - 19 0.732210 1 Sb px 16 0.649084 1 Sb px - 14 -0.328202 1 Sb py 21 0.261932 1 Sb pz - 18 0.232195 1 Sb pz 13 -0.218266 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.225150D-01 - MO Center= -2.1D-15, -1.8D-15, -6.1D-15, r^2= 2.8D+00 + 20 1.273559 1 Sb py 17 1.151718 1 Sb py + 19 -0.404737 1 Sb px 14 -0.391912 1 Sb py + 16 -0.366016 1 Sb px 11 0.170177 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.147571D-01 + MO Center= 2.8D-15, -1.1D-14, -3.0D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.511325 1 Sb dyz 36 0.942354 1 Sb dxz - 32 -0.487021 1 Sb dyz 30 -0.303671 1 Sb dxz - 35 0.300034 1 Sb dxy 26 0.163455 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.225150D-01 - MO Center= 1.2D-15, -1.6D-15, -2.0D-15, r^2= 2.8D+00 + 34 0.979215 1 Sb dxx 37 -0.641566 1 Sb dyy + 35 0.371724 1 Sb dxy 39 -0.337649 1 Sb dzz + 28 -0.322493 1 Sb dxx 38 -0.303880 1 Sb dyz + 36 0.248372 1 Sb dxz 31 0.211292 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 2.147571D-01 + MO Center= 1.5D-15, -1.2D-15, -5.8D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.368608 1 Sb dxz 38 -0.982574 1 Sb dyz - 35 0.650861 1 Sb dxy 30 -0.441031 1 Sb dxz - 32 0.316632 1 Sb dyz 29 -0.209738 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.225150D-01 - MO Center= -4.1D-14, -3.1D-14, 9.7D-15, r^2= 2.8D+00 + 35 1.067569 1 Sb dxy 38 -0.716571 1 Sb dyz + 39 0.713203 1 Sb dzz 37 -0.367998 1 Sb dyy + 29 -0.351591 1 Sb dxy 34 -0.345205 1 Sb dxx + 36 0.285463 1 Sb dxz 32 0.235994 1 Sb dyz + 33 -0.234885 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 2.147571D-01 + MO Center= -1.4D-15, -1.0D-14, 5.1D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.657850 1 Sb dxy 36 -0.707836 1 Sb dxz - 29 -0.534238 1 Sb dxy 30 0.228099 1 Sb dxz - 23 0.179303 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.225150D-01 - MO Center= 2.9D-14, -7.7D-15, -1.7D-14, r^2= 2.8D+00 + 36 1.319303 1 Sb dxz 37 0.589554 1 Sb dyy + 39 -0.501324 1 Sb dzz 35 0.477400 1 Sb dxy + 30 -0.434497 1 Sb dxz 38 -0.281640 1 Sb dyz + 31 -0.194163 1 Sb dyy 33 0.165105 1 Sb dzz + 29 -0.157226 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.147571D-01 + MO Center= 5.6D-16, 2.2D-15, -8.3D-17, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.962364 1 Sb dxx 39 -0.828911 1 Sb dzz - 28 -0.310119 1 Sb dxx 33 0.267114 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 2.225150D-01 - MO Center= 2.2D-15, -1.3D-14, 9.5D-15, r^2= 2.8D+00 + 38 1.331124 1 Sb dyz 35 1.174107 1 Sb dxy + 32 -0.438390 1 Sb dyz 29 -0.386678 1 Sb dxy + 36 -0.278540 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 2.147571D-01 + MO Center= -1.0D-14, -4.9D-15, -8.0D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.034203 1 Sb dyy 39 -0.632671 1 Sb dzz - 34 -0.401532 1 Sb dxx 31 -0.333269 1 Sb dyy - 33 0.203877 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.499223D-01 - MO Center= -8.7D-16, -3.3D-15, -3.7D-15, r^2= 4.1D+00 + 36 1.140104 1 Sb dxz 38 0.896734 1 Sb dyz + 35 -0.613871 1 Sb dxy 39 0.450080 1 Sb dzz + 37 -0.432788 1 Sb dyy 30 -0.375480 1 Sb dxz + 32 -0.295329 1 Sb dyz 29 0.202171 1 Sb dxy + + Vector 37 Occ=0.000000D+00 E= 7.377153D-01 + MO Center= 1.8D-15, -3.2D-17, -1.3D-16, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.801647 1 Sb s 34 -2.608673 1 Sb dxx - 37 -2.608673 1 Sb dyy 39 -2.608673 1 Sb dzz - 28 -1.039543 1 Sb dxx 31 -1.039543 1 Sb dyy - 33 -1.039543 1 Sb dzz 5 0.760183 1 Sb s - 4 -0.498799 1 Sb s - - + 6 5.879525 1 Sb s 34 -2.620768 1 Sb dxx + 37 -2.620768 1 Sb dyy 39 -2.620768 1 Sb dzz + 28 -1.016906 1 Sb dxx 31 -1.016906 1 Sb dyy + 33 -1.016906 1 Sb dzz 5 0.695801 1 Sb s + 4 -0.448958 1 Sb s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.969226D+01 - MO Center= 5.7D-16, -1.1D-17, 2.1D-16, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-1.920272D+01 + MO Center= 7.0D-17, 2.6D-16, -3.3D-16, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.947981 1 Sb dxx 27 -0.669295 1 Sb dzz - 25 -0.278687 1 Sb dyy 24 0.263755 1 Sb dxz - 26 -0.171589 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-5.355471D+00 - MO Center= -1.6D-16, -3.2D-16, -1.2D-16, r^2= 2.1D-01 + 27 0.984031 1 Sb dzz 22 -0.555303 1 Sb dxx + 25 -0.428728 1 Sb dyy 24 -0.171392 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.035660D+00 + MO Center= -2.2D-16, 4.7D-16, 1.6D-16, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.182833 1 Sb s 3 0.695996 1 Sb s - 2 -0.263221 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.887388D+00 - MO Center= -1.6D-16, -2.1D-16, 3.4D-16, r^2= 2.4D-01 + 4 1.177829 1 Sb s 3 0.696306 1 Sb s + 2 -0.264369 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.620813D+00 + MO Center= -1.3D-16, -3.5D-16, 9.4D-17, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.111699 1 Sb px 10 -0.657266 1 Sb px - 15 0.319444 1 Sb pz 7 -0.192411 1 Sb px - 12 -0.188864 1 Sb pz 14 0.189324 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.887388D+00 - MO Center= -3.9D-16, -3.6D-16, -2.0D-16, r^2= 2.4D-01 + 14 1.099007 1 Sb py 11 -0.651727 1 Sb py + 13 0.391248 1 Sb px 10 -0.232016 1 Sb px + 8 -0.191047 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.620813D+00 + MO Center= -2.2D-16, 4.3D-18, -4.2D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.125757 1 Sb pz 12 -0.665577 1 Sb pz - 13 -0.325928 1 Sb px 9 -0.194844 1 Sb pz - 10 0.192697 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.887388D+00 - MO Center= -6.2D-17, 1.4D-17, -1.0D-16, r^2= 2.4D-01 + 15 1.134370 1 Sb pz 12 -0.672697 1 Sb pz + 13 -0.224287 1 Sb px 9 -0.197195 1 Sb pz + 14 0.184684 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.620813D+00 + MO Center= 7.6D-16, 3.3D-16, -7.9D-17, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.156596 1 Sb py 11 -0.683810 1 Sb py - 8 -0.200181 1 Sb py 13 -0.177930 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.414657D+00 - MO Center= 4.5D-16, 9.3D-17, -3.3D-16, r^2= 3.4D-01 + 13 1.080661 1 Sb px 10 -0.640847 1 Sb px + 14 -0.359560 1 Sb py 15 0.272207 1 Sb pz + 11 0.213224 1 Sb py 7 -0.187858 1 Sb px + 12 -0.161423 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.248253D+00 + MO Center= 1.2D-16, 1.6D-15, -4.8D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.833720 1 Sb dxz 24 -0.674151 1 Sb dxz - 32 0.179125 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.414657D+00 - MO Center= -4.0D-17, 3.3D-16, 3.0D-16, r^2= 3.4D-01 + 31 0.979375 1 Sb dyy 33 -0.602484 1 Sb dzz + 32 -0.534911 1 Sb dyz 28 -0.376891 1 Sb dxx + 25 -0.361659 1 Sb dyy 29 0.360045 1 Sb dxy + 27 0.222482 1 Sb dzz 30 -0.222886 1 Sb dxz + 26 0.197530 1 Sb dyz + + Vector 20 Occ=1.000000D+00 E=-1.248253D+00 + MO Center= -2.5D-17, -1.1D-16, 2.0D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.798490 1 Sb dyz 26 -0.661199 1 Sb dyz - 31 0.210507 1 Sb dyy 30 -0.190756 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.414657D+00 - MO Center= 1.7D-16, -1.1D-16, -1.5D-16, r^2= 3.4D-01 + 32 1.582767 1 Sb dyz 26 -0.584477 1 Sb dyz + 30 -0.563419 1 Sb dxz 29 -0.534565 1 Sb dxy + 31 0.303770 1 Sb dyy 24 0.208057 1 Sb dxz + 33 -0.198465 1 Sb dzz 23 0.197402 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.248253D+00 + MO Center= -1.5D-16, 8.5D-17, 4.5D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.016028 1 Sb dyy 28 -0.566593 1 Sb dxx - 33 -0.449435 1 Sb dzz 29 -0.399340 1 Sb dxy - 25 -0.373534 1 Sb dyy 32 -0.363958 1 Sb dyz - 22 0.208303 1 Sb dxx 27 0.165231 1 Sb dzz - - Vector 22 Occ=1.000000D+00 E=-1.414657D+00 - MO Center= -1.5D-16, 9.3D-18, 6.8D-18, r^2= 3.4D-01 + 30 1.281689 1 Sb dxz 28 -0.682186 1 Sb dxx + 32 0.481548 1 Sb dyz 24 -0.473296 1 Sb dxz + 33 0.445306 1 Sb dzz 29 0.282256 1 Sb dxy + 22 0.251915 1 Sb dxx 31 0.236881 1 Sb dyy + 26 -0.177824 1 Sb dyz 27 -0.164440 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.248253D+00 + MO Center= -1.8D-16, -5.1D-16, -3.6D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.800725 1 Sb dxy 23 -0.662021 1 Sb dxy - 31 0.226550 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.414657D+00 - MO Center= 2.6D-16, 3.5D-17, 4.1D-16, r^2= 3.4D-01 + 29 1.313541 1 Sb dxy 32 0.599458 1 Sb dyz + 28 0.567347 1 Sb dxx 23 -0.485058 1 Sb dxy + 33 -0.470153 1 Sb dzz 30 0.452076 1 Sb dxz + 26 -0.221365 1 Sb dyz 22 -0.209507 1 Sb dxx + 27 0.173616 1 Sb dzz 24 -0.166940 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.248253D+00 + MO Center= -6.5D-16, -6.8D-17, 4.6D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.954843 1 Sb dzz 28 0.884771 1 Sb dxx - 27 0.351040 1 Sb dzz 22 -0.325278 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.249968D-01 - MO Center= -3.9D-15, -3.1D-15, 5.6D-17, r^2= 1.7D+00 + 29 1.083239 1 Sb dxy 30 -1.086113 1 Sb dxz + 33 0.556390 1 Sb dzz 28 -0.436909 1 Sb dxx + 23 -0.400014 1 Sb dxy 24 0.401075 1 Sb dxz + 27 -0.205461 1 Sb dzz 22 0.161340 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-3.376155D-01 + MO Center= -2.2D-15, 1.3D-15, 6.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.648889 1 Sb s 4 0.545194 1 Sb s - 6 0.469569 1 Sb s 3 0.238447 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.030503D-01 - MO Center= 2.6D-15, 1.9D-15, 2.6D-15, r^2= 3.1D+00 + 5 0.623885 1 Sb s 6 0.603252 1 Sb s + 4 0.578449 1 Sb s 3 0.241331 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-7.979398D-02 + MO Center= 8.7D-17, 5.1D-17, 2.7D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.784204 1 Sb px 13 -0.405814 1 Sb px - 19 -0.358602 1 Sb px 10 0.183293 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-1.030503D-01 - MO Center= -1.4D-15, -2.5D-15, 2.5D-16, r^2= 3.1D+00 + 17 0.701112 1 Sb py 14 -0.369372 1 Sb py + 20 -0.365965 1 Sb py 18 -0.280389 1 Sb pz + 11 0.167682 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-7.979398D-02 + MO Center= 1.7D-15, -1.3D-15, -4.3D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.743344 1 Sb pz 15 -0.384670 1 Sb pz - 21 -0.339917 1 Sb pz 17 -0.256775 1 Sb py - 12 0.173742 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-1.030503D-01 - MO Center= 2.4D-14, -2.0D-14, -4.2D-15, r^2= 3.1D+00 + 18 0.658869 1 Sb pz 15 -0.347117 1 Sb pz + 21 -0.343915 1 Sb pz 16 -0.267361 1 Sb px + 17 0.255091 1 Sb py 12 0.157579 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-7.979398D-02 + MO Center= -2.1D-15, 3.0D-16, -1.2D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.744205 1 Sb py 14 -0.385115 1 Sb py - 20 -0.340311 1 Sb py 18 0.252852 1 Sb pz - 11 0.173943 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.372292D-01 - MO Center= 2.9D-15, -6.9D-14, -4.0D-14, r^2= 6.2D+00 + 16 0.706183 1 Sb px 13 -0.372044 1 Sb px + 19 -0.368612 1 Sb px 18 0.240698 1 Sb pz + 10 0.168895 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.338660D-01 + MO Center= 2.3D-14, -3.9D-14, 1.8D-14, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.019222 1 Sb s 5 -1.896384 1 Sb s - 34 -1.244077 1 Sb dxx 37 -1.244077 1 Sb dyy - 39 -1.244077 1 Sb dzz 28 -0.501216 1 Sb dxx - 31 -0.501216 1 Sb dyy 33 -0.501216 1 Sb dzz - 4 -0.429034 1 Sb s 3 -0.346221 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.792955D-01 - MO Center= 7.2D-15, -3.7D-16, 3.2D-14, r^2= 7.1D+00 + 6 5.135165 1 Sb s 5 -1.861070 1 Sb s + 34 -1.301693 1 Sb dxx 37 -1.301693 1 Sb dyy + 39 -1.301693 1 Sb dzz 28 -0.552804 1 Sb dxx + 31 -0.552804 1 Sb dyy 33 -0.552804 1 Sb dzz + 4 -0.502598 1 Sb s 3 -0.353806 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.727909D-01 + MO Center= -2.5D-16, 2.2D-14, -2.9D-14, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.277783 1 Sb pz 18 1.223138 1 Sb pz - 15 -0.422678 1 Sb pz 19 0.339834 1 Sb px - 16 0.325300 1 Sb px 12 0.183157 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.792955D-01 - MO Center= 1.8D-14, 1.1D-14, -9.5D-15, r^2= 7.1D+00 + 21 1.051048 1 Sb pz 18 1.029429 1 Sb pz + 20 -0.785883 1 Sb py 17 -0.769718 1 Sb py + 15 -0.359598 1 Sb pz 14 0.268876 1 Sb py + 12 0.156580 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.727909D-01 + MO Center= -2.4D-14, 9.2D-16, 1.7D-15, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.105373 1 Sb px 16 1.058101 1 Sb px - 20 0.667177 1 Sb py 17 0.638645 1 Sb py - 13 -0.365646 1 Sb px 21 -0.285492 1 Sb pz - 18 -0.273283 1 Sb pz 14 -0.220695 1 Sb py - 10 0.158444 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.792955D-01 - MO Center= -2.2D-14, 9.3D-14, 1.3D-14, r^2= 7.1D+00 + 19 1.309938 1 Sb px 16 1.282994 1 Sb px + 13 -0.448172 1 Sb px 10 0.195148 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.727909D-01 + MO Center= 1.1D-15, 1.3D-14, 1.3D-14, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.141530 1 Sb py 17 1.092712 1 Sb py - 19 -0.641205 1 Sb px 16 -0.613783 1 Sb px - 14 -0.377607 1 Sb py 13 0.212104 1 Sb px - 21 0.185055 1 Sb pz 18 0.177141 1 Sb pz - 11 0.163627 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 2.962349D-01 - MO Center= -1.2D-14, 1.6D-15, 2.4D-15, r^2= 2.8D+00 + 20 1.050178 1 Sb py 17 1.028576 1 Sb py + 21 0.783369 1 Sb pz 18 0.767256 1 Sb pz + 14 -0.359300 1 Sb py 15 -0.268016 1 Sb pz + 11 0.156450 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.326754D-01 + MO Center= -3.8D-16, 2.7D-15, -6.0D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.500491 1 Sb dxz 35 0.982458 1 Sb dxy - 30 -0.469549 1 Sb dxz 29 -0.307441 1 Sb dxy - 38 -0.214857 1 Sb dyz 24 0.157113 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 2.962349D-01 - MO Center= -7.7D-16, 4.4D-15, 2.7D-15, r^2= 2.8D+00 + 37 1.002891 1 Sb dyy 34 -0.739208 1 Sb dxx + 31 -0.318736 1 Sb dyy 39 -0.263684 1 Sb dzz + 28 0.234933 1 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.326754D-01 + MO Center= 4.8D-16, -5.3D-16, -2.8D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.188653 1 Sb dyz 35 -1.053691 1 Sb dxy - 36 0.860131 1 Sb dxz 32 -0.371966 1 Sb dyz - 29 0.329732 1 Sb dxy 30 -0.269161 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.962349D-01 - MO Center= 3.0D-16, 6.3D-16, 3.8D-16, r^2= 2.8D+00 + 39 0.990743 1 Sb dzz 34 -0.709711 1 Sb dxx + 33 -0.314875 1 Sb dzz 36 0.309339 1 Sb dxz + 37 -0.281032 1 Sb dyy 28 0.225558 1 Sb dxx + 35 -0.195812 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 3.326754D-01 + MO Center= 2.9D-15, 3.9D-16, 4.4D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.343105 1 Sb dyz 35 1.089690 1 Sb dxy - 36 -0.521181 1 Sb dxz 32 -0.420298 1 Sb dyz - 29 -0.340997 1 Sb dxy 30 0.163093 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.962349D-01 - MO Center= -1.6D-14, -1.7D-14, 3.2D-16, r^2= 2.8D+00 + 35 1.534281 1 Sb dxy 36 0.947974 1 Sb dxz + 29 -0.487621 1 Sb dxy 30 -0.301283 1 Sb dxz + 23 0.164063 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.326754D-01 + MO Center= -4.4D-16, -4.5D-16, 6.2D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.990535 1 Sb dxx 37 -0.777871 1 Sb dyy - 28 -0.309968 1 Sb dxx 31 0.243420 1 Sb dyy - 39 -0.212663 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 2.962349D-01 - MO Center= -3.4D-16, 2.4D-15, -1.4D-15, r^2= 2.8D+00 + 36 1.499865 1 Sb dxz 35 -0.932051 1 Sb dxy + 30 -0.476683 1 Sb dxz 29 0.296222 1 Sb dxy + 34 0.189511 1 Sb dxx 39 -0.190307 1 Sb dzz + 24 0.160383 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 3.326754D-01 + MO Center= 4.0D-17, 9.7D-16, -2.6D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.020989 1 Sb dzz 37 -0.694647 1 Sb dyy - 34 -0.326342 1 Sb dxx 33 -0.319498 1 Sb dzz - 31 0.217376 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.899758D-01 - MO Center= 1.0D-15, -3.6D-15, 6.5D-16, r^2= 4.1D+00 + 38 1.805523 1 Sb dyz 32 -0.573826 1 Sb dyz + 26 0.193067 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 8.124004D-01 + MO Center= 6.1D-16, 9.9D-17, -7.9D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.781382 1 Sb s 34 -2.604460 1 Sb dxx - 37 -2.604460 1 Sb dyy 39 -2.604460 1 Sb dzz - 28 -1.033410 1 Sb dxx 31 -1.033410 1 Sb dyy - 33 -1.033410 1 Sb dzz 5 0.750026 1 Sb s - 4 -0.496586 1 Sb s - + 6 5.653577 1 Sb s 34 -2.564141 1 Sb dxx + 37 -2.564141 1 Sb dyy 39 -2.564141 1 Sb dzz + 28 -0.976170 1 Sb dxx 31 -0.976170 1 Sb dyy + 33 -0.976170 1 Sb dzz 5 0.731635 1 Sb s + 4 -0.412499 1 Sb s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 4 3 6 7 8 9 13 - overlap 1.000 1.000 0.871 0.932 0.877 1.000 0.979 0.973 0.989 0.770 + beta 1 2 5 4 3 6 8 9 7 11 + overlap 1.000 1.000 0.730 0.828 0.891 1.000 0.872 0.805 0.879 0.908 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 10 14 15 16 18 17 19 22 - overlap 0.817 0.715 0.830 0.932 1.000 0.985 0.824 0.809 0.961 0.742 + beta 13 10 12 14 15 17 16 18 21 20 + overlap 0.821 0.781 0.838 0.923 1.000 0.972 0.868 0.886 0.790 0.856 alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 21 23 24 27 25 26 28 31 29 - overlap 0.658 0.713 0.998 1.000 0.926 0.966 0.950 1.000 0.846 0.847 + beta 19 22 22 24 26 27 25 28 30 29 + overlap 0.808 0.778 0.586 0.999 0.889 0.751 0.699 0.999 0.934 0.744 alpha 31 32 33 34 35 36 37 38 39 - beta 30 33 32 34 35 36 37 38 39 - overlap 0.821 0.702 0.890 0.713 0.756 0.756 1.000 1.000 1.000 + beta 31 32 33 34 36 35 37 38 39 + overlap 0.682 0.774 0.608 0.579 0.728 0.647 0.999 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7507 (Exact = 3.7500) - - - Task times cpu: 20.7s wall: 20.8s + = 3.7518 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 9.99E-4 1.00E-3 3.14E-4 3.16E-4 3.19E-4 5.31E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:xcrho 42 61 102 0.40 0.41 0.42 0.40 0.41 0.43 4.17E-3 0.0 0.0 0.0 +dft:tabcd 42 61 102 0.26 0.27 0.27 0.26 0.27 0.27 2.70E-3 0.0 0.0 0.0 +dft:ebf 42 61 102 6.10E-2 6.70E-2 7.40E-2 6.11E-2 6.44E-2 6.74E-2 6.61E-4 0.0 0.0 0.0 +dft:excf 42 61 102 1.40E-2 1.60E-2 2.00E-2 1.51E-2 1.61E-2 1.67E-2 1.64E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.75E-3 4.00E-3 3.34E-3 3.34E-3 3.34E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.84E-5 5.06E-5 5.34E-5 8.90E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.94E-3 1.94E-3 1.94E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 6.00E-3 7.00E-3 6.15E-3 6.15E-3 6.16E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:dgemm 91 91 91 6.00E-3 6.25E-3 7.00E-3 5.75E-3 5.86E-3 5.91E-3 6.49E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 9.25E-3 1.30E-2 1.32E-2 1.32E-2 1.32E-2 1.32E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.18D-04s + Task times cpu: 1.6s wall: 1.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 1.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -68754,12 +16373,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + TPSS metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -68771,7 +16389,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -68786,7 +16404,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -68795,17 +16413,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -6312.62469178 - + Non-variational initial energy ------------------------------ @@ -68814,1596 +16427,460 @@ set dft:direct F 2-e energy = 2378.755459 HOMO = -0.153665 LUMO = -0.153665 + + Time after variat. SCF: 30.9 + Time prior to 1st pass: 30.9 - Time after variat. SCF: 2498.8 - Time prior to 1st pass: 2498.8 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 + Heap Space remaining (MW): 13.01 13008244 Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6311.6569930868 -6.31D+03 1.98D-02 1.55D+00 2502.0 - 9.37D-03 1.55D+00 - d= 0,ls=0.0,diis 2 -6311.6767484179 -1.98D-02 8.39D-03 4.51D-03 2505.2 - 4.95D-03 2.55D-03 - d= 0,ls=0.0,diis 3 -6311.6788178448 -2.07D-03 2.87D-03 1.90D-03 2508.4 - 1.81D-03 1.39D-03 - d= 0,ls=0.0,diis 4 -6311.6798933030 -1.08D-03 1.64D-04 2.77D-06 2511.6 - 8.35D-05 1.29D-06 - d= 0,ls=0.0,diis 5 -6311.6798956815 -2.38D-06 6.86D-06 5.82D-09 2514.7 - 5.16D-06 2.47D-09 - d= 0,ls=0.0,diis 6 -6311.6798956865 -5.01D-09 8.42D-08 4.38D-13 2517.9 - 5.79D-08 1.27D-13 + d= 0,ls=0.0,diis 1 -6312.1806725734 -6.31D+03 1.44D-02 2.73D-01 31.1 + 6.86D-03 2.75D-01 + d= 0,ls=0.0,diis 2 -6312.1925656316 -1.19D-02 5.97D-03 2.10D-03 31.4 + 4.86D-03 1.00D-03 + d= 0,ls=0.0,diis 3 -6312.1936208471 -1.06D-03 2.11D-03 9.90D-04 31.6 + 1.60D-03 6.75D-04 + d= 0,ls=0.0,diis 4 -6312.1942430779 -6.22D-04 1.35D-04 1.67D-06 31.8 + 8.96D-05 8.66D-07 + d= 0,ls=0.0,diis 5 -6312.1942447143 -1.64D-06 5.46D-06 4.46D-09 32.1 + 8.26D-06 1.97D-09 + d= 0,ls=0.0,diis 6 -6312.1942447183 -3.99D-09 1.39D-07 1.47D-12 32.3 + 8.96D-08 3.17D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -6311.679895686541 - One electron energy = -8692.150772088684 - Coulomb energy = 2543.028604565496 - Exchange-Corr. energy = -162.557728163353 + Total DFT energy = -6312.194244718334 + One electron energy = -8690.773677354739 + Coulomb energy = 2541.632052304558 + Exchange-Corr. energy = -163.052619668153 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 51.000000070431 - - Total iterative time = 19.1s + Numeric. integr. density = 51.000000091560 + Total iterative time = 1.4s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.925318D+01 - MO Center= -9.4D-17, 1.5D-17, -3.9D-16, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-1.921688D+01 + MO Center= -3.8D-17, -1.0D-16, -8.8D-17, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.870276 1 Sb dxx 27 -0.847147 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.064457D+00 - MO Center= -1.3D-15, -1.8D-16, -8.6D-17, r^2= 2.1D-01 + 23 1.285377 1 Sb dxy 24 0.783339 1 Sb dxz + 25 -0.447206 1 Sb dyy 27 0.281875 1 Sb dzz + 26 -0.274450 1 Sb dyz 22 0.165330 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-5.070496D+00 + MO Center= -1.4D-17, -1.1D-15, -3.6D-16, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.190032 1 Sb s 3 0.698356 1 Sb s - 2 -0.265253 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.657590D+00 - MO Center= -6.5D-16, -2.7D-16, 8.4D-17, r^2= 2.4D-01 + 4 1.190910 1 Sb s 3 0.695328 1 Sb s + 2 -0.264463 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.646153D+00 + MO Center= 6.8D-17, 5.6D-16, -3.0D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.112438 1 Sb pz 12 -0.660354 1 Sb pz - 14 -0.346727 1 Sb py 11 0.205820 1 Sb py - 9 -0.193667 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.657590D+00 - MO Center= -3.0D-16, -6.3D-16, 1.1D-16, r^2= 2.4D-01 + 14 0.954079 1 Sb py 15 -0.662199 1 Sb pz + 11 -0.565862 1 Sb py 12 0.392749 1 Sb pz + 8 -0.165813 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.646153D+00 + MO Center= 2.3D-16, -1.2D-16, 3.7D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.018727 1 Sb py 11 -0.604726 1 Sb py - 13 -0.448543 1 Sb px 15 0.361268 1 Sb pz - 10 0.266260 1 Sb px 12 -0.214453 1 Sb pz - 8 -0.177352 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.657590D+00 - MO Center= -2.9D-16, 4.4D-16, -3.5D-16, r^2= 2.4D-01 + 15 0.962424 1 Sb pz 14 0.642898 1 Sb py + 12 -0.570811 1 Sb pz 11 -0.381301 1 Sb py + 13 0.170227 1 Sb px 9 -0.167263 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.646153D+00 + MO Center= -3.2D-16, -3.6D-16, -1.7D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.075428 1 Sb px 10 -0.638385 1 Sb px - 14 0.459876 1 Sb py 11 -0.272987 1 Sb py - 7 -0.187224 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.298594D+00 - MO Center= 7.9D-16, 1.0D-15, 1.0D-17, r^2= 3.5D-01 + 13 1.148825 1 Sb px 10 -0.681365 1 Sb px + 14 -0.212060 1 Sb py 7 -0.199658 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.265309D+00 + MO Center= 6.6D-16, 1.3D-15, -1.7D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.835071 1 Sb dxy 23 -0.678206 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.298594D+00 - MO Center= 6.1D-16, -7.9D-17, 1.3D-17, r^2= 3.5D-01 + 31 0.979458 1 Sb dyy 28 -0.773193 1 Sb dxx + 25 -0.362260 1 Sb dyy 22 0.285971 1 Sb dxx + 30 0.262176 1 Sb dxz 29 -0.255049 1 Sb dxy + 33 -0.206265 1 Sb dzz 32 0.184243 1 Sb dyz + + Vector 20 Occ=1.000000D+00 E=-1.265309D+00 + MO Center= -2.5D-16, 1.7D-16, 1.2D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.825930 1 Sb dxz 24 -0.674827 1 Sb dxz - 32 -0.184914 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.298594D+00 - MO Center= 2.1D-17, 2.4D-17, -2.5D-16, r^2= 3.5D-01 + 29 1.495797 1 Sb dxy 32 -1.013989 1 Sb dyz + 23 -0.553231 1 Sb dxy 26 0.375031 1 Sb dyz + 31 0.179788 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.265309D+00 + MO Center= -1.1D-16, 4.0D-16, -3.5D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.824913 1 Sb dyz 26 -0.674451 1 Sb dyz - 30 0.188468 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.298594D+00 - MO Center= 2.8D-16, 5.0D-16, -4.4D-17, r^2= 3.5D-01 + 32 1.492671 1 Sb dyz 29 1.019068 1 Sb dxy + 26 -0.552075 1 Sb dyz 23 -0.376910 1 Sb dxy + 30 -0.278499 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.265309D+00 + MO Center= 3.9D-16, 8.0D-18, 3.3D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.929340 1 Sb dxx 31 -0.901663 1 Sb dyy - 22 -0.343466 1 Sb dxx 25 0.333237 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.298594D+00 - MO Center= 4.3D-17, 2.6D-16, 3.0D-16, r^2= 3.5D-01 + 33 1.031276 1 Sb dzz 28 -0.687127 1 Sb dxx + 27 -0.381425 1 Sb dzz 31 -0.344149 1 Sb dyy + 22 0.254139 1 Sb dxx 30 0.206430 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.265309D+00 + MO Center= 1.3D-16, -2.2D-17, -4.0D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.060041 1 Sb dzz 31 -0.554856 1 Sb dyy - 28 -0.505185 1 Sb dxx 27 -0.391770 1 Sb dzz - 25 0.205064 1 Sb dyy 22 0.186706 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.590685D-01 - MO Center= -2.4D-14, -2.9D-15, -3.5D-15, r^2= 1.7D+00 + 30 1.782144 1 Sb dxz 24 -0.659139 1 Sb dxz + 32 0.247411 1 Sb dyz 28 0.185297 1 Sb dxx + 29 0.160105 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-4.423337D-01 + MO Center= 6.0D-15, -1.3D-14, -6.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.678118 1 Sb s 4 0.524059 1 Sb s - 6 0.383993 1 Sb s 3 0.242238 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.013786D-01 - MO Center= -1.1D-14, 4.2D-15, 1.9D-15, r^2= 2.7D+00 + 5 0.655204 1 Sb s 4 0.500889 1 Sb s + 6 0.427231 1 Sb s 3 0.234043 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.854708D-01 + MO Center= 3.4D-15, -2.8D-15, 3.0D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.852623 1 Sb pz 15 -0.426279 1 Sb pz - 17 -0.256302 1 Sb py 21 -0.235928 1 Sb pz - 12 0.192961 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-2.013786D-01 - MO Center= -1.1D-14, -6.9D-15, -1.6D-15, r^2= 2.7D+00 + 18 0.784704 1 Sb pz 15 -0.397599 1 Sb pz + 17 -0.262189 1 Sb py 21 -0.256538 1 Sb pz + 16 0.240623 1 Sb px 12 0.180082 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-1.854708D-01 + MO Center= 1.4D-15, -7.2D-15, 5.6D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.822512 1 Sb py 14 -0.411225 1 Sb py - 16 -0.262324 1 Sb px 18 0.227136 1 Sb pz - 20 -0.227596 1 Sb py 11 0.186147 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-2.013786D-01 - MO Center= -5.9D-16, -1.7D-14, 8.4D-15, r^2= 2.7D+00 + 16 0.824249 1 Sb px 13 -0.417636 1 Sb px + 19 -0.269467 1 Sb px 18 -0.250976 1 Sb pz + 10 0.189157 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-1.854708D-01 + MO Center= -1.3D-15, -1.4D-14, 1.4D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.850789 1 Sb px 13 -0.425363 1 Sb px - 19 -0.235420 1 Sb px 17 0.233909 1 Sb py - 10 0.192547 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 7.739685D-02 - MO Center= -4.9D-14, -7.5D-14, 4.4D-15, r^2= 6.1D+00 + 17 0.820751 1 Sb py 14 -0.415864 1 Sb py + 20 -0.268323 1 Sb py 18 0.252297 1 Sb pz + 11 0.188354 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 9.021860D-02 + MO Center= -4.0D-14, -1.1D-13, -4.3D-14, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.852475 1 Sb s 5 -1.915246 1 Sb s - 34 -1.166717 1 Sb dxx 37 -1.166717 1 Sb dyy - 39 -1.166717 1 Sb dzz 28 -0.465524 1 Sb dxx - 31 -0.465524 1 Sb dyy 33 -0.465524 1 Sb dzz - 4 -0.400329 1 Sb s 3 -0.344760 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.126349D-01 - MO Center= -1.9D-14, 3.9D-14, -3.0D-15, r^2= 7.6D+00 + 6 4.948101 1 Sb s 5 -1.914622 1 Sb s + 34 -1.212261 1 Sb dxx 37 -1.212261 1 Sb dyy + 39 -1.212261 1 Sb dzz 28 -0.481199 1 Sb dxx + 31 -0.481199 1 Sb dyy 33 -0.481199 1 Sb dzz + 4 -0.412083 1 Sb s 3 -0.346755 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.247056D-01 + MO Center= -1.2D-15, 6.2D-14, -3.0D-14, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.169219 1 Sb py 17 1.035879 1 Sb py - 19 -0.663818 1 Sb px 16 -0.588115 1 Sb px - 14 -0.349625 1 Sb py 13 0.198498 1 Sb px - 11 0.151748 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.126349D-01 - MO Center= 1.5D-14, 2.3D-16, -5.9D-14, r^2= 7.6D+00 + 20 1.194532 1 Sb py 17 1.083824 1 Sb py + 21 -0.609991 1 Sb pz 18 -0.553458 1 Sb pz + 14 -0.369491 1 Sb py 15 0.188682 1 Sb pz + 11 0.160463 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.247056D-01 + MO Center= -1.9D-15, 4.4D-14, 7.1D-14, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.250567 1 Sb pz 18 1.107950 1 Sb pz - 19 -0.385425 1 Sb px 15 -0.373950 1 Sb pz - 16 -0.341471 1 Sb px 20 -0.323897 1 Sb py - 17 -0.286959 1 Sb py 12 0.162306 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.126349D-01 - MO Center= 4.6D-14, 3.0D-14, 6.1D-14, r^2= 7.6D+00 + 21 1.194492 1 Sb pz 18 1.083787 1 Sb pz + 20 0.609859 1 Sb py 17 0.553338 1 Sb py + 15 -0.369479 1 Sb pz 14 -0.188641 1 Sb py + 12 0.160458 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.247056D-01 + MO Center= 4.3D-14, 2.1D-15, 1.3D-15, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.108229 1 Sb px 16 0.981845 1 Sb px - 20 0.587705 1 Sb py 17 0.520682 1 Sb py - 21 0.493772 1 Sb pz 18 0.437461 1 Sb pz - 13 -0.331388 1 Sb px 14 -0.175738 1 Sb py - - Vector 32 Occ=0.000000D+00 E= 1.887890D-01 - MO Center= 2.8D-14, 2.7D-14, -3.3D-14, r^2= 2.8D+00 + 19 1.341150 1 Sb px 16 1.216853 1 Sb px + 13 -0.414843 1 Sb px 10 0.180158 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.142879D-01 + MO Center= -1.5D-14, -6.3D-16, -1.0D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.920286 1 Sb dzz 36 0.726645 1 Sb dxz - 37 -0.629496 1 Sb dyy 33 -0.301001 1 Sb dzz - 34 -0.290790 1 Sb dxx 35 -0.248192 1 Sb dxy - 30 -0.237666 1 Sb dxz 31 0.205891 1 Sb dyy - - Vector 33 Occ=0.000000D+00 E= 1.887890D-01 - MO Center= -1.9D-15, 3.9D-15, 1.7D-14, r^2= 2.8D+00 + 34 0.997975 1 Sb dxx 39 -0.533408 1 Sb dzz + 36 -0.469512 1 Sb dxz 37 -0.464567 1 Sb dyy + 28 -0.329827 1 Sb dxx 35 -0.207290 1 Sb dxy + 33 0.176290 1 Sb dzz 30 0.155172 1 Sb dxz + 31 0.153538 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 2.142879D-01 + MO Center= -4.8D-15, 2.2D-14, -2.8D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.519456 1 Sb dxz 38 0.607182 1 Sb dyz - 30 -0.496973 1 Sb dxz 37 0.429638 1 Sb dyy - 39 -0.300919 1 Sb dzz 32 -0.198593 1 Sb dyz - 24 0.167778 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 1.887890D-01 - MO Center= 5.7D-15, -5.6D-15, -3.1D-15, r^2= 2.8D+00 + 37 0.899677 1 Sb dyy 39 -0.740534 1 Sb dzz + 36 -0.654862 1 Sb dxz 31 -0.297340 1 Sb dyy + 33 0.244744 1 Sb dzz 35 -0.237906 1 Sb dxy + 30 0.216430 1 Sb dxz 34 -0.159144 1 Sb dxx + + Vector 34 Occ=0.000000D+00 E= 2.142879D-01 + MO Center= 9.1D-15, 3.9D-15, -4.4D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.220220 1 Sb dyz 35 -1.091155 1 Sb dxy - 32 -0.399101 1 Sb dyz 34 0.389146 1 Sb dxx - 29 0.356887 1 Sb dxy 37 -0.324579 1 Sb dyy - 36 -0.245043 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 1.887890D-01 - MO Center= 1.3D-14, 6.6D-15, 4.2D-15, r^2= 2.8D+00 + 36 1.549743 1 Sb dxz 30 -0.512185 1 Sb dxz + 39 -0.495246 1 Sb dzz 35 0.350470 1 Sb dxy + 34 0.249685 1 Sb dxx 37 0.245561 1 Sb dyy + 24 0.173151 1 Sb dxz 33 0.163677 1 Sb dzz + + Vector 35 Occ=0.000000D+00 E= 2.142879D-01 + MO Center= 1.1D-16, 3.2D-15, 9.1D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.389083 1 Sb dxy 38 0.738520 1 Sb dyz - 37 -0.462928 1 Sb dyy 29 -0.454331 1 Sb dxy - 34 0.420327 1 Sb dxx 32 -0.241550 1 Sb dyz - 23 0.153382 1 Sb dxy 31 0.151411 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 1.887890D-01 - MO Center= 2.1D-14, -1.9D-15, 1.0D-14, r^2= 2.8D+00 + 38 1.676842 1 Sb dyz 35 -0.622720 1 Sb dxy + 32 -0.554190 1 Sb dyz 29 0.205807 1 Sb dxy + 36 0.197060 1 Sb dxz 26 0.187351 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 2.142879D-01 + MO Center= -2.1D-15, 6.0D-15, -2.1D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.917658 1 Sb dyz 34 -0.811131 1 Sb dxx - 36 -0.603110 1 Sb dxz 37 0.432044 1 Sb dyy - 39 0.379087 1 Sb dzz 32 -0.300141 1 Sb dyz - 35 0.281187 1 Sb dxy 28 0.265299 1 Sb dxx - 30 0.197261 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 6.965772D-01 - MO Center= -1.1D-14, -3.3D-15, -2.7D-15, r^2= 4.2D+00 + 35 1.628124 1 Sb dxy 38 0.659057 1 Sb dyz + 29 -0.538089 1 Sb dxy 36 -0.413694 1 Sb dxz + 32 -0.217816 1 Sb dyz 23 0.181908 1 Sb dxy + + Vector 37 Occ=0.000000D+00 E= 7.328535D-01 + MO Center= 1.1D-15, 6.3D-16, -4.3D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.903922 1 Sb s 34 -2.625443 1 Sb dxx - 37 -2.625443 1 Sb dyy 39 -2.625443 1 Sb dzz - 28 -1.010503 1 Sb dxx 31 -1.010503 1 Sb dyy - 33 -1.010503 1 Sb dzz 5 0.670132 1 Sb s - 4 -0.438447 1 Sb s - - + 6 5.835479 1 Sb s 34 -2.613475 1 Sb dxx + 37 -2.613475 1 Sb dyy 39 -2.613475 1 Sb dzz + 28 -1.026992 1 Sb dxx 31 -1.026992 1 Sb dyy + 33 -1.026992 1 Sb dzz 5 0.728462 1 Sb s + 4 -0.471618 1 Sb s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.925088D+01 - MO Center= -4.2D-16, 7.6D-17, -6.3D-17, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-1.921474D+01 + MO Center= -2.1D-16, -1.9D-16, 8.9D-17, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.935605 1 Sb dxx 27 -0.540154 1 Sb dzz - 23 0.395878 1 Sb dxy 25 -0.395451 1 Sb dyy - 26 0.380934 1 Sb dyz - - Vector 15 Occ=1.000000D+00 E=-5.059309D+00 - MO Center= -1.2D-15, -3.9D-16, -2.2D-16, r^2= 2.1D-01 + 26 1.316307 1 Sb dyz 25 0.517303 1 Sb dyy + 23 -0.486835 1 Sb dxy 24 -0.394383 1 Sb dxz + 22 -0.340499 1 Sb dxx 27 -0.176804 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.065194D+00 + MO Center= 1.7D-16, -4.6D-16, -2.4D-16, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.184946 1 Sb s 3 0.697986 1 Sb s - 2 -0.265269 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.651986D+00 - MO Center= -7.3D-16, 3.5D-16, -1.8D-16, r^2= 2.4D-01 + 4 1.182714 1 Sb s 3 0.694625 1 Sb s + 2 -0.264396 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.640574D+00 + MO Center= 1.6D-17, -1.9D-17, 1.5D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.724614 1 Sb py 13 0.672208 1 Sb px - 15 -0.628493 1 Sb pz 11 -0.430019 1 Sb py - 10 -0.398919 1 Sb px 12 0.372977 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.651986D+00 - MO Center= -1.9D-16, 1.3D-16, 3.2D-16, r^2= 2.4D-01 + 15 0.991654 1 Sb pz 14 0.616049 1 Sb py + 12 -0.587960 1 Sb pz 11 -0.365261 1 Sb py + 9 -0.172275 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.640574D+00 + MO Center= 2.0D-16, 1.1D-16, -1.7D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.933871 1 Sb pz 13 0.685126 1 Sb px - 12 -0.554202 1 Sb pz 10 -0.406586 1 Sb px - 14 0.174415 1 Sb py 9 -0.162524 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.651986D+00 - MO Center= -5.8D-16, -6.3D-16, -4.0D-16, r^2= 2.4D-01 + 14 0.995675 1 Sb py 15 -0.610674 1 Sb pz + 11 -0.590344 1 Sb py 12 0.362074 1 Sb pz + 8 -0.172974 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.640574D+00 + MO Center= 1.4D-16, -3.9D-17, 9.6D-17, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.903574 1 Sb py 13 -0.671320 1 Sb px - 11 -0.536223 1 Sb py 10 0.398392 1 Sb px - 15 0.323752 1 Sb pz 12 -0.192129 1 Sb pz - 8 -0.157251 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.287997D+00 - MO Center= 3.8D-16, 3.1D-16, -3.2D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.837504 1 Sb dxy 23 -0.678873 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.287997D+00 - MO Center= 4.3D-16, -2.6D-17, -9.3D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.836867 1 Sb dxz 24 -0.678637 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.287997D+00 - MO Center= 4.2D-16, 5.2D-16, -8.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.757903 1 Sb dyz 26 -0.649464 1 Sb dyz - 31 0.267969 1 Sb dyy 28 -0.266370 1 Sb dxx - - Vector 22 Occ=1.000000D+00 E=-1.287997D+00 - MO Center= -6.0D-16, 1.6D-15, -2.1D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.967139 1 Sb dyy 28 -0.761138 1 Sb dxx - 32 -0.523344 1 Sb dyz 25 -0.357313 1 Sb dyy - 22 0.281205 1 Sb dxx 33 -0.206000 1 Sb dzz - 26 0.193351 1 Sb dyz - - Vector 23 Occ=1.000000D+00 E=-1.287997D+00 - MO Center= -3.6D-16, -1.2D-16, -7.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.043239 1 Sb dzz 28 -0.692767 1 Sb dxx - 27 -0.385429 1 Sb dzz 31 -0.350472 1 Sb dyy - 22 0.255945 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-3.882354D-01 - MO Center= -1.7D-14, -3.4D-15, -3.1D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.665491 1 Sb s 4 0.574231 1 Sb s - 6 0.463882 1 Sb s 3 0.247154 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.271337D-01 - MO Center= 9.6D-15, -2.0D-14, 3.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.520591 1 Sb px 18 0.502244 1 Sb pz - 17 0.455138 1 Sb py 13 -0.262943 1 Sb px - 15 -0.253676 1 Sb pz 14 -0.229883 1 Sb py - 19 -0.176260 1 Sb px 21 -0.170048 1 Sb pz - 20 -0.154099 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-1.271337D-01 - MO Center= -2.3D-15, -1.5D-14, -1.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.712334 1 Sb py 16 -0.425809 1 Sb px - 14 -0.359789 1 Sb py 20 -0.241180 1 Sb py - 13 0.215070 1 Sb px 18 -0.204160 1 Sb pz - 11 0.162844 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-1.271337D-01 - MO Center= -1.3D-14, 4.3D-15, -6.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.660669 1 Sb pz 16 -0.527339 1 Sb px - 15 -0.333694 1 Sb pz 13 0.266351 1 Sb px - 21 -0.223687 1 Sb pz 19 0.178545 1 Sb px - 12 0.151033 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.221161D-01 - MO Center= 9.0D-14, -7.0D-14, 8.1D-15, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.927513 1 Sb s 5 -1.888463 1 Sb s - 34 -1.202016 1 Sb dxx 37 -1.202016 1 Sb dyy - 39 -1.202016 1 Sb dzz 28 -0.498417 1 Sb dxx - 31 -0.498417 1 Sb dyy 33 -0.498417 1 Sb dzz - 4 -0.443039 1 Sb s 3 -0.347150 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.575295D-01 - MO Center= -9.8D-14, 2.2D-14, 5.4D-15, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.300282 1 Sb px 16 1.185977 1 Sb px - 13 -0.403650 1 Sb px 20 -0.302192 1 Sb py - 17 -0.275627 1 Sb py 10 0.175270 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.575295D-01 - MO Center= 1.0D-14, 4.1D-14, 8.4D-15, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.283310 1 Sb py 17 1.170497 1 Sb py - 14 -0.398382 1 Sb py 19 0.317028 1 Sb px - 16 0.289158 1 Sb px 21 0.217424 1 Sb pz - 18 0.198311 1 Sb pz 11 0.172982 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.575295D-01 - MO Center= 1.3D-14, 7.9D-15, -5.9D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.317110 1 Sb pz 18 1.201326 1 Sb pz - 15 -0.408874 1 Sb pz 20 -0.237612 1 Sb py - 17 -0.216724 1 Sb py 12 0.177538 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.691164D-01 - MO Center= 2.4D-14, 2.7D-14, 1.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.000880 1 Sb dzz 37 -0.560317 1 Sb dyy - 36 0.463377 1 Sb dxz 34 -0.440563 1 Sb dxx - 33 -0.318776 1 Sb dzz 31 0.178458 1 Sb dyy - 38 0.160324 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.691164D-01 - MO Center= 6.0D-15, 8.9D-16, -6.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.668074 1 Sb dxy 29 -0.531274 1 Sb dxy - 34 -0.365306 1 Sb dxx 37 0.292748 1 Sb dyy - 23 0.178884 1 Sb dxy 38 -0.165277 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.691164D-01 - MO Center= -8.0D-15, 7.2D-15, 1.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.083358 1 Sb dxz 37 0.728331 1 Sb dyy - 34 -0.612961 1 Sb dxx 35 -0.485249 1 Sb dxy - 30 -0.345045 1 Sb dxz 31 -0.231970 1 Sb dyy - 28 0.195225 1 Sb dxx 29 0.154549 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.691164D-01 - MO Center= 8.6D-16, -6.1D-15, 2.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.786366 1 Sb dyz 32 -0.568949 1 Sb dyz - 26 0.191570 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 2.691164D-01 - MO Center= -1.1D-14, 4.1D-16, -8.2D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.365571 1 Sb dxz 34 0.619733 1 Sb dxx - 35 0.470840 1 Sb dxy 30 -0.434928 1 Sb dxz - 37 -0.380336 1 Sb dyy 39 -0.239397 1 Sb dzz - 28 -0.197382 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.551370D-01 - MO Center= -1.9D-15, 3.3D-16, -1.5D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.832565 1 Sb s 34 -2.605579 1 Sb dxx - 37 -2.605579 1 Sb dyy 39 -2.605579 1 Sb dzz - 28 -0.984276 1 Sb dxx 31 -0.984276 1 Sb dyy - 33 -0.984276 1 Sb dzz 5 0.659547 1 Sb s - 4 -0.406896 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 5 3 5 6 9 7 8 10 - overlap 1.000 1.000 0.744 0.853 0.655 1.000 0.784 0.804 0.762 0.900 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 17 18 16 19 20 - overlap 0.722 0.834 0.676 0.871 1.000 0.768 0.977 0.753 0.995 0.996 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 27 26 25 28 30 31 - overlap 0.965 0.943 0.976 1.000 0.825 0.853 0.809 1.000 0.726 0.942 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 30 32 34 33 34 36 37 38 39 - overlap 0.671 0.960 0.740 0.763 0.591 0.694 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7507 (Exact = 3.7500) - - - Task times cpu: 20.9s wall: 21.0s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SOGGA11 (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 2519.7 - Time prior to 1st pass: 2519.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.3204320483 -6.32D+03 1.78D-02 8.14D-01 2523.0 - 8.37D-03 8.17D-01 - d= 0,ls=0.0,diis 2 -6315.3302272239 -9.80D-03 8.97D-03 3.48D-03 2526.2 - 2.94D-03 1.82D-03 - d= 0,ls=0.0,diis 3 -6315.3318519891 -1.62D-03 3.16D-03 1.44D-03 2529.4 - 1.46D-03 1.30D-03 - d= 0,ls=0.0,diis 4 -6315.3326937914 -8.42D-04 3.35D-04 3.20D-06 2532.6 - 1.53D-04 4.10D-06 - d= 0,ls=0.0,diis 5 -6315.3326964696 -2.68D-06 7.68D-05 2.17D-07 2535.9 - 4.49D-05 2.67D-07 - d= 0,ls=0.0,diis 6 -6315.3326966415 -1.72D-07 3.39D-06 7.76D-10 2539.1 - 1.69D-05 1.41D-08 - d= 0,ls=0.0,diis 7 -6315.3326966481 -6.57D-09 7.34D-07 9.02D-12 2542.3 - 2.10D-05 2.32D-09 - d= 0,ls=0.0,diis 8 -6315.3326966509 -2.80D-09 1.62D-06 7.73D-11 2545.5 - 1.06D-05 2.53D-10 - d= 0,ls=0.0,diis 9 -6315.3326966514 -5.11D-10 1.64D-07 1.86D-12 2548.7 - 6.41D-07 2.12D-12 - - - Total DFT energy = -6315.332696651420 - One electron energy = -8691.303215901529 - Coulomb energy = 2542.177234756822 - Exchange-Corr. energy = -166.206715506712 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000090469 - - Total iterative time = 29.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.925994D+01 - MO Center= -3.1D-18, 4.1D-17, -5.0D-17, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.963385 1 Sb dxx 25 -0.679497 1 Sb dyy - 27 -0.283888 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.104473D+00 - MO Center= 5.6D-16, 8.2D-17, -7.5D-18, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.168140 1 Sb s 3 0.694268 1 Sb s - 2 -0.264259 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.693166D+00 - MO Center= -6.3D-17, 2.0D-16, -9.0D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.035009 1 Sb pz 12 -0.612499 1 Sb pz - 13 0.541162 1 Sb px 10 -0.320250 1 Sb px - 9 -0.179180 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.693166D+00 - MO Center= 1.4D-16, -7.4D-17, -2.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.874837 1 Sb px 14 -0.675561 1 Sb py - 10 -0.517713 1 Sb px 11 0.399785 1 Sb py - 15 -0.390861 1 Sb pz 12 0.231304 1 Sb pz - 7 -0.151451 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.693166D+00 - MO Center= 2.5D-16, -4.2D-16, -6.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.952741 1 Sb py 11 -0.563815 1 Sb py - 13 0.562405 1 Sb px 15 -0.387918 1 Sb pz - 10 -0.332821 1 Sb px 12 0.229563 1 Sb pz - 8 -0.164938 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.313900D+00 - MO Center= -2.8D-16, -6.1D-17, -9.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.309937 1 Sb dxy 30 -0.813771 1 Sb dxz - 32 0.493619 1 Sb dyz 33 -0.490396 1 Sb dzz - 23 -0.483701 1 Sb dxy 28 0.348167 1 Sb dxx - 24 0.300489 1 Sb dxz 26 -0.182271 1 Sb dyz - 27 0.181081 1 Sb dzz - - Vector 20 Occ=1.000000D+00 E=-1.313900D+00 - MO Center= 2.6D-16, -1.6D-16, 1.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.253016 1 Sb dxy 30 0.982941 1 Sb dxz - 33 0.516887 1 Sb dzz 23 -0.462683 1 Sb dxy - 24 -0.362956 1 Sb dxz 31 -0.302227 1 Sb dyy - 28 -0.214660 1 Sb dxx 32 -0.200718 1 Sb dyz - 27 -0.190863 1 Sb dzz - - Vector 21 Occ=1.000000D+00 E=-1.313900D+00 - MO Center= -5.5D-17, -4.0D-17, 5.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.757853 1 Sb dyz 26 -0.649096 1 Sb dyz - 30 0.298200 1 Sb dxz 29 -0.232706 1 Sb dxy - 33 0.223995 1 Sb dzz - - Vector 22 Occ=1.000000D+00 E=-1.313900D+00 - MO Center= -5.7D-17, -1.4D-17, 9.9D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.926605 1 Sb dyy 30 0.873451 1 Sb dxz - 33 -0.544316 1 Sb dzz 28 -0.382289 1 Sb dxx - 25 -0.342154 1 Sb dyy 24 -0.322526 1 Sb dxz - 27 0.200992 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.313900D+00 - MO Center= -2.5D-16, -7.7D-17, -5.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.951555 1 Sb dxz 28 0.898407 1 Sb dxx - 33 -0.523880 1 Sb dzz 31 -0.374527 1 Sb dyy - 24 -0.351367 1 Sb dxz 22 -0.331741 1 Sb dxx - 27 0.193446 1 Sb dzz 29 -0.190153 1 Sb dxy - - Vector 24 Occ=1.000000D+00 E=-4.479307D-01 - MO Center= 1.0D-14, 7.4D-16, 4.6D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.661393 1 Sb s 4 0.500486 1 Sb s - 6 0.335400 1 Sb s 3 0.235242 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-1.983989D-01 - MO Center= -7.0D-16, 6.9D-16, 2.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.862250 1 Sb px 13 -0.432646 1 Sb px - 19 -0.279686 1 Sb px 10 0.195147 1 Sb px - - Vector 26 Occ=1.000000D+00 E=-1.983989D-01 - MO Center= 6.8D-15, 3.0D-15, -7.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.796348 1 Sb pz 15 -0.399578 1 Sb pz - 17 -0.331568 1 Sb py 21 -0.258310 1 Sb pz - 12 0.180232 1 Sb pz 14 0.166369 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-1.983989D-01 - MO Center= 3.5D-15, 1.4D-15, 2.0D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.796864 1 Sb py 14 -0.399837 1 Sb py - 18 0.330809 1 Sb pz 20 -0.258477 1 Sb py - 11 0.180349 1 Sb py 15 -0.165988 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 5.644114D-02 - MO Center= 1.6D-13, -9.2D-14, -1.1D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.405905 1 Sb s 5 -1.794935 1 Sb s - 34 -1.425003 1 Sb dxx 37 -1.425003 1 Sb dyy - 39 -1.425003 1 Sb dzz 28 -0.622998 1 Sb dxx - 31 -0.622998 1 Sb dyy 33 -0.622998 1 Sb dzz - 4 -0.559896 1 Sb s 3 -0.352109 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 9.353101D-02 - MO Center= -3.3D-14, 3.2D-14, 1.6D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.291889 1 Sb pz 18 1.170784 1 Sb pz - 15 -0.396222 1 Sb pz 19 -0.279593 1 Sb px - 16 -0.253383 1 Sb px 20 0.229894 1 Sb py - 17 0.208343 1 Sb py 12 0.171425 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 9.353101D-02 - MO Center= -6.2D-14, -2.9D-14, -7.2D-15, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.018064 1 Sb px 16 0.922628 1 Sb px - 20 0.871371 1 Sb py 17 0.789686 1 Sb py - 13 -0.312240 1 Sb px 14 -0.267250 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 9.353101D-02 - MO Center= -9.6D-14, 9.8D-14, -3.9D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.993913 1 Sb py 17 0.900741 1 Sb py - 19 -0.827874 1 Sb px 16 -0.750267 1 Sb px - 21 -0.356038 1 Sb pz 18 -0.322662 1 Sb pz - 14 -0.304833 1 Sb py 13 0.253909 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 1.872340D-01 - MO Center= -5.2D-15, -7.9D-17, -1.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.615201 1 Sb dxz 30 -0.519699 1 Sb dxz - 37 0.445042 1 Sb dyy 39 -0.335896 1 Sb dzz - 24 0.175060 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 1.872340D-01 - MO Center= -6.4D-16, -1.1D-14, 1.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.781549 1 Sb dyz 32 -0.573222 1 Sb dyz - 35 0.259142 1 Sb dxy 26 0.193089 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 1.872340D-01 - MO Center= 2.0D-15, 3.5D-15, 3.8D-18, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.661373 1 Sb dxy 29 -0.534555 1 Sb dxy - 34 0.362368 1 Sb dxx 37 -0.275414 1 Sb dyy - 38 -0.212602 1 Sb dyz 23 0.180064 1 Sb dxy - 36 0.165527 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 1.872340D-01 - MO Center= 1.1D-14, -5.2D-15, 1.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.940910 1 Sb dxx 35 -0.650423 1 Sb dxy - 37 -0.588342 1 Sb dyy 39 -0.352568 1 Sb dzz - 36 0.309503 1 Sb dxz 28 -0.302743 1 Sb dxx - 29 0.209277 1 Sb dxy 31 0.189302 1 Sb dyy - 38 0.178441 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 1.872340D-01 - MO Center= -4.0D-15, -2.1D-15, -2.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.917135 1 Sb dzz 36 0.722241 1 Sb dxz - 37 -0.683181 1 Sb dyy 33 -0.295093 1 Sb dzz - 34 -0.233954 1 Sb dxx 30 -0.232385 1 Sb dxz - 31 0.219817 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 6.763906D-01 - MO Center= 2.2D-15, 6.1D-16, -4.1D-15, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.459869 1 Sb s 34 -2.516458 1 Sb dxx - 37 -2.516458 1 Sb dyy 39 -2.516458 1 Sb dzz - 28 -0.987174 1 Sb dxx 31 -0.987174 1 Sb dyy - 33 -0.987174 1 Sb dzz 5 0.872223 1 Sb s - 4 -0.433367 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.925772D+01 - MO Center= -6.3D-17, 5.4D-17, 1.5D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.981256 1 Sb dyy 22 -0.616854 1 Sb dxx - 27 -0.364402 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.096935D+00 - MO Center= 8.7D-16, 6.6D-16, 4.9D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.170999 1 Sb s 3 0.694619 1 Sb s - 2 -0.264434 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.684718D+00 - MO Center= 3.7D-16, 3.3D-16, 2.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.096200 1 Sb pz 12 -0.648591 1 Sb pz - 14 -0.385640 1 Sb py 11 0.228173 1 Sb py - 9 -0.189729 1 Sb pz 13 -0.160348 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.684718D+00 - MO Center= -1.7D-16, 3.1D-16, -4.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.139078 1 Sb px 10 -0.673961 1 Sb px - 14 -0.271128 1 Sb py 7 -0.197151 1 Sb px - 11 0.160419 1 Sb py - - Vector 18 Occ=1.000000D+00 E=-3.684718D+00 - MO Center= 1.2D-16, -7.3D-16, 1.4D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.074176 1 Sb py 11 -0.635560 1 Sb py - 15 0.411528 1 Sb pz 12 -0.243490 1 Sb pz - 13 0.229943 1 Sb px 8 -0.185917 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.301947D+00 - MO Center= -3.3D-17, 7.0D-17, -1.2D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.607550 1 Sb dyz 29 0.841646 1 Sb dxy - 26 -0.593468 1 Sb dyz 23 -0.310715 1 Sb dxy - 31 0.167239 1 Sb dyy - - Vector 20 Occ=1.000000D+00 E=-1.301947D+00 - MO Center= -1.3D-16, 2.8D-16, -1.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 -0.883290 1 Sb dyy 29 0.814484 1 Sb dxy - 33 0.741099 1 Sb dzz 25 0.326089 1 Sb dyy - 23 -0.300687 1 Sb dxy 27 -0.273595 1 Sb dzz - 32 -0.178416 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.301947D+00 - MO Center= -3.7D-16, -1.9D-16, 3.0D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.415294 1 Sb dxy 32 -0.867799 1 Sb dyz - 23 -0.522492 1 Sb dxy 31 0.443989 1 Sb dyy - 33 -0.330342 1 Sb dzz 26 0.320370 1 Sb dyz - 25 -0.163910 1 Sb dyy - - Vector 22 Occ=1.000000D+00 E=-1.301947D+00 - MO Center= -1.8D-16, -1.8D-16, -8.5D-17, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.040007 1 Sb dxx 33 -0.684194 1 Sb dzz - 22 -0.383945 1 Sb dxx 31 -0.355813 1 Sb dyy - 27 0.252588 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.301947D+00 - MO Center= 3.5D-16, -2.4D-17, 7.7D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.835407 1 Sb dxz 24 -0.677587 1 Sb dxz - - Vector 24 Occ=1.000000D+00 E=-3.940588D-01 - MO Center= 6.3D-15, 6.9D-16, 2.1D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.613369 1 Sb s 4 0.596041 1 Sb s - 6 0.438661 1 Sb s 3 0.241409 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.422027D-01 - MO Center= 2.1D-15, 1.3D-15, -2.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.848779 1 Sb pz 15 -0.426647 1 Sb pz - 21 -0.291892 1 Sb pz 12 0.192345 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-1.422027D-01 - MO Center= -3.3D-15, 8.1D-16, 2.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.717002 1 Sb px 17 0.455731 1 Sb py - 13 -0.360408 1 Sb px 19 -0.246574 1 Sb px - 14 -0.229078 1 Sb py 10 0.162483 1 Sb px - 20 -0.156724 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-1.422027D-01 - MO Center= -3.3D-15, -8.0D-15, -3.0D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.716608 1 Sb py 16 -0.458402 1 Sb px - 14 -0.360210 1 Sb py 20 -0.246439 1 Sb py - 13 0.230420 1 Sb px 11 0.162393 1 Sb py - 19 0.157643 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.531314D-01 - MO Center= 1.8D-12, -2.0D-12, -2.6D-12, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.993532 1 Sb s 5 -2.092670 1 Sb s - 34 -0.784126 1 Sb dxx 37 -0.784126 1 Sb dyy - 39 -0.784126 1 Sb dzz 3 -0.330070 1 Sb s - 28 -0.215528 1 Sb dxx 31 -0.215528 1 Sb dyy - 33 -0.215528 1 Sb dzz - - Vector 29 Occ=0.000000D+00 E= 1.559943D-01 - MO Center= 8.2D-14, 6.6D-13, -2.5D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.249481 1 Sb py 17 1.142329 1 Sb py - 21 -0.452388 1 Sb pz 18 -0.413593 1 Sb pz - 14 -0.387173 1 Sb py 11 0.167464 1 Sb py - 19 0.163663 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.559943D-01 - MO Center= -2.6D-12, 5.4D-13, 5.4D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.284037 1 Sb px 16 1.173922 1 Sb px - 13 -0.397880 1 Sb px 21 -0.270363 1 Sb pz - 20 -0.266077 1 Sb py 18 -0.247177 1 Sb pz - 17 -0.243259 1 Sb py 10 0.172095 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.559943D-01 - MO Center= 6.3D-13, 7.5D-13, 2.3D-12, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.230810 1 Sb pz 18 1.125259 1 Sb pz - 20 0.400804 1 Sb py 15 -0.381387 1 Sb pz - 17 0.366432 1 Sb py 19 0.342210 1 Sb px - 16 0.312863 1 Sb px 12 0.164962 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.443864D-01 - MO Center= 1.6D-14, 1.9D-14, -5.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.422957 1 Sb dxz 38 0.490625 1 Sb dyz - 35 -0.471800 1 Sb dxy 37 -0.473192 1 Sb dyy - 30 -0.450939 1 Sb dxz 39 0.396944 1 Sb dzz - 32 -0.155481 1 Sb dyz 24 0.151663 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 2.443864D-01 - MO Center= 1.1D-15, 1.1D-14, -1.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.238388 1 Sb dyz 36 -0.933559 1 Sb dxz - 39 0.517708 1 Sb dzz 32 -0.392449 1 Sb dyz - 30 0.295848 1 Sb dxz 34 -0.263147 1 Sb dxx - 37 -0.254561 1 Sb dyy 35 -0.231123 1 Sb dxy - 33 -0.164063 1 Sb dzz - - Vector 34 Occ=0.000000D+00 E= 2.443864D-01 - MO Center= -1.9D-16, 7.4D-15, 2.5D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.172885 1 Sb dyz 37 0.643730 1 Sb dyy - 39 -0.622238 1 Sb dzz 36 0.461126 1 Sb dxz - 32 -0.371691 1 Sb dyz 35 0.265216 1 Sb dxy - 31 -0.204000 1 Sb dyy 33 0.197189 1 Sb dzz - - Vector 35 Occ=0.000000D+00 E= 2.443864D-01 - MO Center= -3.9D-15, 5.1D-15, 7.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.544158 1 Sb dxy 29 -0.489348 1 Sb dxy - 37 -0.479132 1 Sb dyy 34 0.419474 1 Sb dxx - 38 0.243155 1 Sb dyz 23 0.164581 1 Sb dxy - 31 0.151838 1 Sb dyy - - Vector 36 Occ=0.000000D+00 E= 2.443864D-01 - MO Center= 7.2D-15, -6.5D-15, -4.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.914376 1 Sb dxx 35 -0.729327 1 Sb dxy - 39 -0.520807 1 Sb dzz 37 -0.393570 1 Sb dyy - 36 -0.390821 1 Sb dxz 28 -0.289769 1 Sb dxx - 29 0.231126 1 Sb dxy 38 0.231501 1 Sb dyz - 33 0.165045 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 8.285887D-01 - MO Center= -2.7D-14, 3.6D-14, 9.5D-15, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.500477 1 Sb s 34 -2.772530 1 Sb dxx - 37 -2.772530 1 Sb dyy 39 -2.772530 1 Sb dzz - 28 -1.118982 1 Sb dxx 31 -1.118982 1 Sb dyy - 33 -1.118982 1 Sb dzz 4 -0.590757 1 Sb s - 5 0.469505 1 Sb s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 4 3 6 9 7 8 10 - overlap 1.000 1.000 0.710 0.676 0.721 1.000 0.820 0.799 0.900 0.867 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 12 13 14 15 16 17 18 21 20 - overlap 0.711 0.559 0.652 0.783 1.000 0.733 0.838 0.722 0.539 0.687 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 20 22 24 26 25 27 28 31 29 - overlap 0.773 0.726 0.805 1.000 0.845 0.891 0.776 0.976 0.883 0.682 - - - alpha 31 32 33 34 35 36 37 38 39 - beta 29 33 34 35 36 32 37 38 39 - overlap 0.706 0.653 0.670 0.943 0.903 0.732 0.976 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 3.7506 (Exact = 3.7500) - - - Task times cpu: 30.8s wall: 30.8s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 51 - Alpha electrons : 27 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 4 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 39 - number of shells: 14 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - Sb 1.45 123 7.0 590 - Grid pruning is: on - Number of quadrature shells: 123 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - ================================== - === Current Density Functional === - ================================== - - 0.40150000 Hartree-Fock Exchange - 1.00000000 SOGGA11-X (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -6312.62469178 - - Non-variational initial energy - ------------------------------ - - Total energy = -6312.393405 - 1-e energy = -8691.148864 - 2-e energy = 2378.755459 - HOMO = -0.153665 - LUMO = -0.153665 - - Time after variat. SCF: 2550.6 - Time prior to 1st pass: 2550.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 - Stack Space remaining (MW): 13.11 13106786 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.1361999540 -6.32D+03 1.48D-02 3.90D-01 2553.8 - 7.04D-03 3.81D-01 - d= 0,ls=0.0,diis 2 -6315.1523099218 -1.61D-02 2.60D-03 1.74D-03 2557.0 - 2.77D-03 1.61D-03 - d= 0,ls=0.0,diis 3 -6315.1532237425 -9.14D-04 9.55D-04 2.30D-04 2560.2 - 6.72D-04 2.29D-04 - d= 0,ls=0.0,diis 4 -6315.1533370096 -1.13D-04 1.17D-04 7.58D-07 2563.5 - 2.76D-04 1.50D-06 - d= 0,ls=0.0,diis 5 -6315.1533392470 -2.24D-06 1.47D-05 1.17D-08 2566.7 - 5.20D-05 4.69D-08 - d= 0,ls=0.0,diis 6 -6315.1533392991 -5.22D-08 6.26D-07 8.36D-11 2569.9 - 1.53D-06 2.29D-11 - - - Total DFT energy = -6315.153339299116 - One electron energy = -8692.587837353332 - Coulomb energy = 2543.504491426966 - Exchange-Corr. energy = -166.069993372749 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 51.000000065905 - - Total iterative time = 19.3s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.991821D+01 - MO Center= 4.0D-18, -3.7D-16, -5.5D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.900914 1 Sb dyy 27 -0.811635 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.504311D+00 - MO Center= 6.1D-16, 5.9D-16, -8.0D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.192913 1 Sb s 3 0.699193 1 Sb s - 2 -0.263186 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.012835D+00 - MO Center= 2.3D-16, 3.6D-16, -9.3D-17, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.124676 1 Sb px 10 -0.665489 1 Sb px - 15 -0.252744 1 Sb pz 14 -0.205157 1 Sb py - 7 -0.194848 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-4.012835D+00 - MO Center= 5.2D-16, 3.2D-16, 1.6D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.122226 1 Sb pz 12 -0.664040 1 Sb pz - 13 0.284167 1 Sb px 9 -0.194424 1 Sb pz - 14 0.175276 1 Sb py 10 -0.168146 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.012835D+00 - MO Center= -2.5D-17, -1.1D-17, -2.9D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.139321 1 Sb py 11 -0.674155 1 Sb py - 15 -0.218157 1 Sb pz 8 -0.197385 1 Sb py - 13 0.158803 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.487355D+00 - MO Center= -4.7D-18, -6.3D-16, 2.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.818357 1 Sb dyz 26 -0.669101 1 Sb dyz - 29 -0.262358 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.487355D+00 - MO Center= 1.7D-16, 1.0D-16, 8.2D-18, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.773482 1 Sb dxy 23 -0.652589 1 Sb dxy - 32 0.249389 1 Sb dyz 28 0.213263 1 Sb dxx - 31 -0.189239 1 Sb dyy - - Vector 21 Occ=1.000000D+00 E=-1.487355D+00 - MO Center= 1.9D-16, -3.9D-16, -1.3D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.920944 1 Sb dyy 28 -0.740790 1 Sb dxx - 30 0.600618 1 Sb dxz 29 0.394439 1 Sb dxy - 25 -0.338880 1 Sb dyy 22 0.272588 1 Sb dxx - 24 -0.221010 1 Sb dxz 33 -0.180154 1 Sb dzz - - Vector 22 Occ=1.000000D+00 E=-1.487355D+00 - MO Center= -1.3D-16, 1.8D-17, 4.4D-16, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.008788 1 Sb dzz 28 -0.555700 1 Sb dxx - 30 0.556491 1 Sb dxz 31 -0.453088 1 Sb dyy - 27 -0.371204 1 Sb dzz 22 0.204481 1 Sb dxx - 24 -0.204772 1 Sb dxz 25 0.166723 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.487355D+00 - MO Center= 6.1D-16, -1.2D-16, -1.1D-15, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.640915 1 Sb dxz 24 -0.603808 1 Sb dxz - 28 0.474084 1 Sb dxx 33 -0.277709 1 Sb dzz - 31 -0.196375 1 Sb dyy 22 -0.174449 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-5.653166D-01 - MO Center= 5.1D-15, 5.3D-15, -9.9D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.676697 1 Sb s 4 0.487989 1 Sb s - 6 0.428386 1 Sb s 3 0.235546 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.612836D-01 - MO Center= 4.0D-15, -5.2D-15, -3.7D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.868795 1 Sb pz 15 -0.432662 1 Sb pz - 21 -0.230698 1 Sb pz 17 0.222330 1 Sb py - 12 0.195056 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-2.612836D-01 - MO Center= 3.2D-15, 1.7D-15, -3.6D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.895871 1 Sb px 13 -0.446146 1 Sb px - 19 -0.237888 1 Sb px 10 0.201135 1 Sb px - - Vector 27 Occ=1.000000D+00 E=-2.612836D-01 - MO Center= -1.7D-15, -5.0D-15, 1.1D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.871693 1 Sb py 14 -0.434105 1 Sb py - 20 -0.231467 1 Sb py 18 -0.219607 1 Sb pz - 11 0.195706 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 1.161682D-01 - MO Center= 7.4D-14, 1.2D-13, -1.8D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.995611 1 Sb s 5 -1.907022 1 Sb s - 34 -1.231915 1 Sb dxx 37 -1.231915 1 Sb dyy - 39 -1.231915 1 Sb dzz 28 -0.486400 1 Sb dxx - 31 -0.486400 1 Sb dyy 33 -0.486400 1 Sb dzz - 4 -0.406386 1 Sb s 3 -0.344638 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.498333D-01 - MO Center= -8.6D-14, -6.4D-14, 2.0D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.191172 1 Sb pz 18 1.049456 1 Sb pz - 19 -0.473075 1 Sb px 20 -0.422630 1 Sb py - 16 -0.416792 1 Sb px 17 -0.372349 1 Sb py - 15 -0.352777 1 Sb pz 12 0.152451 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.498333D-01 - MO Center= -8.7D-15, -2.7D-14, -2.2D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.050110 1 Sb py 17 0.925177 1 Sb py - 21 0.607413 1 Sb pz 19 0.591290 1 Sb px - 18 0.535148 1 Sb pz 16 0.520944 1 Sb px - 14 -0.311001 1 Sb py 15 -0.179891 1 Sb pz - 13 -0.175116 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.498333D-01 - MO Center= 2.0D-14, -9.4D-15, 1.1D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.117087 1 Sb px 16 0.984185 1 Sb px - 20 -0.734818 1 Sb py 17 -0.647396 1 Sb py - 13 -0.330836 1 Sb px 14 0.217624 1 Sb py - 21 0.182936 1 Sb pz 18 0.161172 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.509593D-01 - MO Center= -3.7D-16, 2.8D-16, -7.4D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.672145 1 Sb dyz 35 0.596671 1 Sb dxy - 32 -0.539979 1 Sb dyz 36 -0.331654 1 Sb dxz - 29 -0.192680 1 Sb dxy 26 0.181346 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.509593D-01 - MO Center= 3.0D-15, -2.6D-15, 9.6D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.285241 1 Sb dxz 35 -1.092866 1 Sb dxy - 38 0.644884 1 Sb dyz 30 -0.415037 1 Sb dxz - 29 0.352915 1 Sb dxy 32 -0.208250 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.509593D-01 - MO Center= -1.2D-14, -1.1D-14, -1.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.308315 1 Sb dxy 36 1.224843 1 Sb dxz - 29 -0.422489 1 Sb dxy 30 -0.395534 1 Sb dxz - 38 -0.223912 1 Sb dyz - - Vector 35 Occ=0.000000D+00 E= 2.509593D-01 - MO Center= 4.4D-15, -7.7D-15, -3.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.007039 1 Sb dyy 34 -0.737872 1 Sb dxx - 31 -0.325199 1 Sb dyy 39 -0.269166 1 Sb dzz - 28 0.238278 1 Sb dxx - - Vector 36 Occ=0.000000D+00 E= 2.509593D-01 - MO Center= -8.0D-15, 8.3D-17, 1.3D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 1.007425 1 Sb dzz 34 -0.736820 1 Sb dxx - 33 -0.325324 1 Sb dzz 37 -0.270605 1 Sb dyy - 28 0.237938 1 Sb dxx - - Vector 37 Occ=0.000000D+00 E= 7.733664D-01 - MO Center= 6.0D-16, 7.8D-16, -5.1D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.822571 1 Sb s 34 -2.621398 1 Sb dxx - 37 -2.621398 1 Sb dyy 39 -2.621398 1 Sb dzz - 28 -1.071495 1 Sb dxx 31 -1.071495 1 Sb dyy - 33 -1.071495 1 Sb dzz 5 0.780800 1 Sb s - 4 -0.556633 1 Sb s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.991531D+01 - MO Center= 3.9D-16, 9.7D-17, -1.7D-16, r^2= 3.1D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.966795 1 Sb dzz 22 -0.679376 1 Sb dxx - 25 -0.287418 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.494239D+00 - MO Center= 5.4D-16, 4.8D-16, -5.9D-16, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.185485 1 Sb s 3 0.698618 1 Sb s - 2 -0.263108 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-4.001198D+00 - MO Center= -4.1D-16, 1.7D-16, -3.5D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.127275 1 Sb px 10 -0.666962 1 Sb px - 14 0.314778 1 Sb py 7 -0.195279 1 Sb px - 11 -0.186241 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-4.001198D+00 - MO Center= 3.3D-16, 1.5D-16, -1.2D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.821529 1 Sb py 15 -0.812411 1 Sb pz - 11 -0.486064 1 Sb py 12 0.480670 1 Sb pz - 13 -0.193407 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-4.001198D+00 - MO Center= 2.1D-16, 1.8D-16, -1.1D-16, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.842509 1 Sb pz 14 0.773520 1 Sb py - 12 -0.498478 1 Sb pz 11 -0.457660 1 Sb py - 13 -0.253325 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.473912D+00 - MO Center= 1.1D-18, -2.9D-17, 2.4D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.844522 1 Sb dyz 26 -0.678478 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.473912D+00 - MO Center= -2.2D-16, -7.4D-18, -2.7D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.743493 1 Sb dxz 24 -0.641316 1 Sb dxz - 29 0.573970 1 Sb dxy 23 -0.211126 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.473912D+00 - MO Center= -1.7D-16, 1.2D-17, 6.2D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.714648 1 Sb dxy 23 -0.630706 1 Sb dxy - 30 -0.517726 1 Sb dxz 33 -0.228995 1 Sb dzz - 31 0.212078 1 Sb dyy 24 0.190437 1 Sb dxz - - Vector 22 Occ=1.000000D+00 E=-1.473912D+00 - MO Center= 1.2D-16, -2.4D-16, 9.0D-17, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.041294 1 Sb dyy 28 -0.561828 1 Sb dxx - 33 -0.479466 1 Sb dzz 25 -0.383023 1 Sb dyy - 29 -0.306636 1 Sb dxy 30 0.226168 1 Sb dxz - 22 0.206659 1 Sb dxx 27 0.176364 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.473912D+00 - MO Center= -1.8D-16, 2.0D-17, 2.8D-16, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.916904 1 Sb dzz 28 0.904363 1 Sb dxx - 27 0.337268 1 Sb dzz 22 -0.332655 1 Sb dxx - 30 0.214332 1 Sb dxz 29 -0.201844 1 Sb dxy - - Vector 24 Occ=1.000000D+00 E=-4.502403D-01 - MO Center= 1.2D-14, 4.2D-15, -1.1D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.598619 1 Sb s 4 0.562049 1 Sb s - 6 0.486774 1 Sb s 3 0.234437 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.005297D-01 - MO Center= -2.3D-15, -1.0D-14, -6.4D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.499558 1 Sb py 18 -0.404099 1 Sb pz - 20 -0.344419 1 Sb py 21 0.278605 1 Sb pz - 14 -0.272426 1 Sb py 16 0.223608 1 Sb px - 15 0.220369 1 Sb pz 19 -0.154166 1 Sb px - - Vector 26 Occ=0.000000D+00 E=-1.005297D-01 - MO Center= 6.3D-16, 2.2D-14, -1.6D-14, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.460871 1 Sb py 18 0.457507 1 Sb pz - 20 -0.317747 1 Sb py 21 -0.315428 1 Sb pz - 14 -0.251329 1 Sb py 15 -0.249495 1 Sb pz - 16 -0.202827 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-1.005297D-01 - MO Center= 2.2D-15, 6.9D-15, -1.7D-14, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.609684 1 Sb px 19 -0.420346 1 Sb px - 13 -0.332482 1 Sb px 18 0.300409 1 Sb pz - 21 -0.207116 1 Sb pz 15 -0.163823 1 Sb pz - 10 0.150907 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.388146D-01 - MO Center= 1.4D-12, -1.1D-13, -2.4D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.073056 1 Sb s 5 -1.891775 1 Sb s - 34 -1.273172 1 Sb dxx 37 -1.273172 1 Sb dyy - 39 -1.273172 1 Sb dzz 28 -0.521169 1 Sb dxx - 31 -0.521169 1 Sb dyy 33 -0.521169 1 Sb dzz - 4 -0.460559 1 Sb s 3 -0.351804 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.627450D-01 - MO Center= -9.5D-14, -3.2D-13, 2.1D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.074794 1 Sb py 20 1.043134 1 Sb py - 18 -0.700876 1 Sb pz 21 -0.680231 1 Sb pz - 14 -0.381184 1 Sb py 16 0.337892 1 Sb px - 19 0.327939 1 Sb px 15 0.248571 1 Sb pz - 11 0.165818 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.627450D-01 - MO Center= 1.2D-14, 8.7D-14, 1.4D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.121854 1 Sb pz 21 1.088808 1 Sb pz - 17 0.702464 1 Sb py 20 0.681772 1 Sb py - 15 -0.397875 1 Sb pz 14 -0.249135 1 Sb py - 12 0.173078 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.627450D-01 - MO Center= -1.3D-12, 3.3D-13, -1.0D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.279782 1 Sb px 19 1.242084 1 Sb px - 13 -0.453885 1 Sb px 17 -0.334578 1 Sb py - 20 -0.324723 1 Sb py 10 0.197443 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.998633D-01 - MO Center= 3.1D-15, -6.7D-15, 5.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.577904 1 Sb dyz 36 -0.844046 1 Sb dxz - 32 -0.493006 1 Sb dyz 30 0.263717 1 Sb dxz - 35 -0.246617 1 Sb dxy 26 0.165010 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.998633D-01 - MO Center= -1.2D-15, 2.4D-16, 2.1D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.437714 1 Sb dxz 38 0.872177 1 Sb dyz - 35 0.659774 1 Sb dxy 30 -0.449204 1 Sb dxz - 32 -0.272506 1 Sb dyz 29 -0.206142 1 Sb dxy - 24 0.150350 1 Sb dxz - - Vector 34 Occ=0.000000D+00 E= 2.998633D-01 - MO Center= -8.8D-15, -3.8D-15, 2.3D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.663399 1 Sb dxy 36 -0.695398 1 Sb dxz - 29 -0.519718 1 Sb dxy 30 0.217273 1 Sb dxz - 23 0.173951 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.998633D-01 - MO Center= -1.2D-15, -1.2D-14, 1.8D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.040901 1 Sb dyy 39 -0.576557 1 Sb dzz - 34 -0.464344 1 Sb dxx 31 -0.325223 1 Sb dyy - 33 0.180141 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 2.998633D-01 - MO Center= -6.3D-15, 4.3D-16, 1.8D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.933840 1 Sb dxx 39 -0.869053 1 Sb dzz - 28 -0.291772 1 Sb dxx 33 0.271530 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.681578D-01 - MO Center= -5.2D-14, 7.7D-15, 4.7D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.790004 1 Sb s 34 -2.624027 1 Sb dxx - 37 -2.624027 1 Sb dyy 39 -2.624027 1 Sb dzz - 28 -1.116653 1 Sb dxx 31 -1.116653 1 Sb dyy - 33 -1.116653 1 Sb dzz 5 0.849387 1 Sb s - 4 -0.640244 1 Sb s - + 13 1.164368 1 Sb px 10 -0.690364 1 Sb px + 7 -0.202280 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.254190D+00 + MO Center= -2.4D-16, 1.9D-15, 2.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.938456 1 Sb dxx 31 -0.891029 1 Sb dyy + 22 -0.346941 1 Sb dxx 25 0.329408 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.254190D+00 + MO Center= 1.5D-16, 4.7D-16, 2.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.439538 1 Sb dyz 29 1.131056 1 Sb dxy + 26 -0.532188 1 Sb dyz 23 -0.418144 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.254190D+00 + MO Center= -1.0D-16, 5.2D-17, 7.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.232108 1 Sb dxy 32 -1.065043 1 Sb dyz + 33 0.471957 1 Sb dzz 23 -0.455503 1 Sb dxy + 26 0.393740 1 Sb dyz 28 -0.269410 1 Sb dxx + 30 -0.259745 1 Sb dxz 31 -0.202547 1 Sb dyy + 27 -0.174480 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.254190D+00 + MO Center= 4.1D-17, 9.5D-17, 1.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.947512 1 Sb dzz 29 -0.721085 1 Sb dxy + 31 -0.531100 1 Sb dyy 28 -0.416412 1 Sb dxx + 32 0.387164 1 Sb dyz 27 -0.350289 1 Sb dzz + 23 0.266580 1 Sb dxy 25 0.196344 1 Sb dyy + 22 0.153945 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.254190D+00 + MO Center= -3.2D-16, 4.4D-17, 9.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.812008 1 Sb dxz 24 -0.669888 1 Sb dxz + 29 0.274237 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-3.440023D-01 + MO Center= 6.6D-15, -1.0D-14, -4.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.650176 1 Sb s 6 0.562690 1 Sb s + 4 0.559729 1 Sb s 3 0.241081 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-8.578187D-02 + MO Center= 3.1D-15, -5.5D-15, -2.9D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.530874 1 Sb py 18 0.530016 1 Sb pz + 14 -0.276364 1 Sb py 15 -0.275918 1 Sb pz + 20 -0.249604 1 Sb py 21 -0.249200 1 Sb pz + 16 0.219090 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-8.578187D-02 + MO Center= -4.2D-15, -4.1D-15, -2.6D-16, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.722508 1 Sb px 13 -0.376126 1 Sb px + 19 -0.339705 1 Sb px 18 -0.297869 1 Sb pz + 10 0.170524 1 Sb px 15 0.155066 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-8.578187D-02 + MO Center= 4.8D-16, -6.7D-15, -7.4D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.573513 1 Sb py 18 -0.491021 1 Sb pz + 14 -0.298561 1 Sb py 20 -0.269652 1 Sb py + 15 0.255618 1 Sb pz 21 0.230866 1 Sb pz + 16 -0.201807 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.339618D-01 + MO Center= 2.4D-14, -7.4D-14, -6.1D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.073160 1 Sb s 5 -1.876689 1 Sb s + 34 -1.270190 1 Sb dxx 37 -1.270190 1 Sb dyy + 39 -1.270190 1 Sb dzz 28 -0.526384 1 Sb dxx + 31 -0.526384 1 Sb dyy 33 -0.526384 1 Sb dzz + 4 -0.464529 1 Sb s 3 -0.348995 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.702677D-01 + MO Center= -5.2D-17, -9.1D-15, 2.1D-14, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.200626 1 Sb pz 18 1.154745 1 Sb pz + 20 -0.548240 1 Sb py 17 -0.527289 1 Sb py + 15 -0.400858 1 Sb pz 14 0.183043 1 Sb py + 12 0.174365 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.702677D-01 + MO Center= -2.9D-14, 8.2D-14, 3.7D-14, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.141126 1 Sb py 17 1.097518 1 Sb py + 21 0.533034 1 Sb pz 18 0.512664 1 Sb pz + 19 -0.396345 1 Sb px 14 -0.380993 1 Sb py + 16 -0.381199 1 Sb px 15 -0.177966 1 Sb pz + 11 0.165724 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.702677D-01 + MO Center= -4.7D-15, 1.7D-15, -1.9D-15, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.258961 1 Sb px 16 1.210849 1 Sb px + 13 -0.420334 1 Sb px 20 0.375030 1 Sb py + 17 0.360699 1 Sb py 10 0.182836 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.171929D-01 + MO Center= 1.0D-14, 1.0D-14, 4.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.958420 1 Sb dxx 37 -0.583304 1 Sb dyy + 36 0.566462 1 Sb dxz 39 -0.375116 1 Sb dzz + 35 0.323972 1 Sb dxy 28 -0.305170 1 Sb dxx + 38 -0.194086 1 Sb dyz 31 0.185729 1 Sb dyy + 30 -0.180367 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.171929D-01 + MO Center= -1.2D-15, 6.5D-15, 6.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.956492 1 Sb dzz 37 -0.824349 1 Sb dyy + 33 -0.304556 1 Sb dzz 31 0.262480 1 Sb dyy + 35 0.178649 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 3.171929D-01 + MO Center= 1.6D-15, 5.3D-15, 2.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.181988 1 Sb dxy 38 1.117197 1 Sb dyz + 36 0.700428 1 Sb dxz 29 -0.376356 1 Sb dxy + 32 -0.355725 1 Sb dyz 30 -0.223022 1 Sb dxz + 34 -0.184368 1 Sb dxx 37 0.170858 1 Sb dyy + + Vector 35 Occ=0.000000D+00 E= 3.171929D-01 + MO Center= -2.9D-15, 4.3D-16, 4.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.366863 1 Sb dxz 38 -1.024676 1 Sb dyz + 30 -0.435221 1 Sb dxz 34 -0.338757 1 Sb dxx + 32 0.326266 1 Sb dyz 39 0.171094 1 Sb dzz + 37 0.167663 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 3.171929D-01 + MO Center= -3.4D-15, 2.4D-15, 1.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.314757 1 Sb dxy 38 -0.961815 1 Sb dyz + 36 -0.760009 1 Sb dxz 29 -0.418630 1 Sb dxy + 32 0.306250 1 Sb dyz 30 0.241994 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 7.926383D-01 + MO Center= 1.1D-16, -4.2D-16, 3.9D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.717157 1 Sb s 34 -2.584260 1 Sb dxx + 37 -2.584260 1 Sb dyy 39 -2.584260 1 Sb dzz + 28 -1.001207 1 Sb dxx 31 -1.001207 1 Sb dyy + 33 -1.001207 1 Sb dzz 5 0.729815 1 Sb s + 4 -0.451206 1 Sb s + alpha - beta orbital overlaps ----------------------------- @@ -70411,43 +16888,146 @@ set dft:direct F alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 4 3 5 6 7 9 8 10 - overlap 1.000 1.000 0.638 0.872 0.765 1.000 0.709 0.897 0.778 0.842 + overlap 1.000 1.000 0.937 0.916 0.978 1.000 0.965 0.731 0.760 0.659 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 14 13 15 16 18 17 19 21 - overlap 0.905 0.956 0.747 0.722 1.000 0.868 0.736 0.789 0.986 0.892 + beta 11 14 11 14 15 17 16 18 19 21 + overlap 0.706 0.680 0.589 0.667 1.000 0.980 0.997 0.978 0.959 0.840 alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 23 20 24 26 27 25 28 29 30 - overlap 0.865 0.815 0.813 1.000 0.828 0.919 0.858 1.000 0.797 0.811 + beta 20 22 23 24 27 26 25 28 29 30 + overlap 0.987 0.854 0.970 0.999 0.866 0.993 0.867 1.000 0.782 0.755 alpha 31 32 33 34 35 36 37 38 39 - beta 31 32 34 33 35 36 37 38 39 - overlap 0.932 0.849 0.853 0.744 0.948 0.948 1.000 1.000 1.000 + beta 31 32 33 35 36 34 37 38 39 + overlap 0.955 0.769 0.874 0.563 0.795 0.724 0.999 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7510 (Exact = 3.7500) - - - Task times cpu: 21.2s wall: 21.2s + = 3.7517 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.05E-4 3.06E-4 3.07E-4 5.11E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:xcrho 54 63 90 0.40 0.41 0.42 0.40 0.41 0.42 4.67E-3 0.0 0.0 0.0 +dft:tabcd 53 62 90 0.25 0.26 0.27 0.25 0.26 0.27 3.02E-3 0.0 0.0 0.0 +dft:ebf 54 63 90 6.10E-2 6.42E-2 6.80E-2 6.16E-2 6.44E-2 6.74E-2 7.49E-4 0.0 0.0 0.0 +dft:excf 53 62 90 2.20E-2 2.45E-2 2.70E-2 2.32E-2 2.48E-2 2.55E-2 2.83E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.75E-3 4.00E-3 3.32E-3 3.33E-3 3.33E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.97E-5 5.48E-5 9.14E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 1.93E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.25E-3 6.00E-3 6.13E-3 6.13E-3 6.14E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.00E-3 3.00E-3 5.68E-3 5.82E-3 5.97E-3 6.56E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 9.00E-3 1.30E-2 1.31E-2 1.31E-2 1.31E-2 1.31E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 1.20D-04s + Task times cpu: 1.6s wall: 1.6s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F T T F 0.000000 1.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -70465,12 +17045,11 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M05 metaGGA Exchange Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -70482,7 +17061,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -70497,7 +17076,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -70506,17 +17085,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 SSB-D (M Swart, M Sola, FM Bickelhaupt, J.Chem.Phys. 131, 094103 (2009) doi:10.1063/1.3213193) - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -6312.62469178 - + Non-variational initial energy ------------------------------ @@ -70525,447 +17099,19715 @@ set dft:direct F 2-e energy = 2378.755459 HOMO = -0.153665 LUMO = -0.153665 + + Time after variat. SCF: 32.5 + Time prior to 1st pass: 32.5 - Time after variat. SCF: 2571.7 - Time prior to 1st pass: 2571.7 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12769423 + Heap Space remaining (MW): 13.01 13008244 Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6323.5611142966 -6.32D+03 2.14D-02 1.53D-01 2574.9 - 1.11D-02 1.55D-01 - d= 0,ls=0.0,diis 2 -6323.5748584005 -1.37D-02 9.30D-03 7.82D-03 2578.1 - 6.09D-03 5.50D-03 - d= 0,ls=0.0,diis 3 -6323.5786072950 -3.75D-03 2.76D-03 1.63D-03 2581.2 - 1.77D-03 1.27D-03 - d= 0,ls=0.0,diis 4 -6323.5795143497 -9.07D-04 5.18D-05 2.28D-07 2584.4 - 1.88D-05 1.43D-07 - d= 0,ls=0.0,diis 5 -6323.5795145474 -1.98D-07 4.59D-06 3.26D-09 2587.6 - 4.41D-06 1.73D-09 + d= 0,ls=0.0,diis 1 -6311.6716086959 -6.31D+03 1.42D-02 3.43D-01 32.8 + 9.60D-03 3.51D-01 + d= 0,ls=0.0,diis 2 -6311.6823592945 -1.08D-02 7.66D-03 2.92D-03 33.0 + 1.11D-02 1.37D-03 + d= 0,ls=0.0,diis 3 -6311.6832863003 -9.27D-04 3.10D-03 1.83D-03 33.2 + 3.94D-03 1.65D-03 + d= 0,ls=0.0,diis 4 -6311.6848616109 -1.58D-03 2.52D-04 3.36D-06 33.5 + 9.65D-04 1.07D-05 + d= 0,ls=0.0,diis 5 -6311.6848692070 -7.60D-06 3.49D-05 1.20D-07 33.7 + 5.58D-05 1.02D-07 + d= 0,ls=0.0,diis 6 -6311.6848693267 -1.20D-07 3.29D-06 1.72D-09 33.9 + 1.35D-05 1.70D-08 + d= 0,ls=0.0,diis 7 -6311.6848693312 -4.55D-09 4.33D-07 1.07D-11 34.2 + 5.94D-06 1.75D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -6323.579514547412 - One electron energy = -8694.251652528928 - Coulomb energy = 2545.247036334591 - Exchange-Corr. energy = -174.574898353075 + Total DFT energy = -6311.684869331204 + One electron energy = -8690.633017371139 + Coulomb energy = 2541.491835688450 + Exchange-Corr. energy = -162.543687648514 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 51.000000069380 - - Total iterative time = 15.8s + Numeric. integr. density = 51.000000104744 + Total iterative time = 1.6s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.946451D+01 - MO Center= 1.7D-16, 5.9D-17, 2.1D-16, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-1.915891D+01 + MO Center= -8.1D-18, 7.1D-17, -7.5D-15, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.986024 1 Sb dyy 22 -0.581960 1 Sb dxx - 27 -0.404064 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.171408D+00 - MO Center= 1.0D-15, 8.1D-16, -5.6D-16, r^2= 2.1D-01 + 27 0.992217 1 Sb dzz 22 -0.505138 1 Sb dxx + 25 -0.487079 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.004042D+00 + MO Center= 1.1D-15, 4.8D-16, 2.4D-13, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.210712 1 Sb s 3 0.689243 1 Sb s - 2 -0.265008 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.745949D+00 - MO Center= -1.3D-16, 4.0D-16, 1.1D-15, r^2= 2.4D-01 + 4 1.181514 1 Sb s 3 0.697323 1 Sb s + 2 -0.263356 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.593501D+00 + MO Center= -9.1D-17, -1.3D-15, 8.9D-14, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.094661 1 Sb pz 12 -0.645415 1 Sb pz - 13 -0.411000 1 Sb px 10 0.242327 1 Sb px - 9 -0.188633 1 Sb pz - - Vector 17 Occ=1.000000D+00 E=-3.745949D+00 - MO Center= -6.0D-16, -6.8D-16, -6.8D-16, r^2= 2.4D-01 + 14 1.076161 1 Sb py 11 -0.636779 1 Sb py + 13 0.464439 1 Sb px 10 -0.274814 1 Sb px + 8 -0.186433 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.593501D+00 + MO Center= -1.7D-16, 3.5D-16, 8.8D-14, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.814117 1 Sb px 14 0.816340 1 Sb py - 10 -0.480005 1 Sb px 11 -0.481316 1 Sb py - 15 0.223763 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.745949D+00 - MO Center= 3.7D-16, 7.7D-18, -1.0D-16, r^2= 2.4D-01 + 13 1.076171 1 Sb px 10 -0.636784 1 Sb px + 14 -0.464441 1 Sb py 11 0.274816 1 Sb py + 7 -0.186435 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.593501D+00 + MO Center= 5.3D-16, 9.1D-16, -1.2D-13, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.837134 1 Sb py 13 -0.739972 1 Sb px - 11 -0.493576 1 Sb py 10 0.436289 1 Sb px - 15 -0.361820 1 Sb pz 12 0.213330 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.358396D+00 - MO Center= 7.6D-17, -4.5D-16, 1.2D-15, r^2= 3.5D-01 + 15 1.172103 1 Sb pz 12 -0.693549 1 Sb pz + 9 -0.203054 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.246362D+00 + MO Center= -1.7D-15, -4.5D-16, 8.1D-19, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.666119 1 Sb dyz 30 -0.732566 1 Sb dxz - 26 -0.610127 1 Sb dyz 29 -0.291216 1 Sb dxy - 24 0.268263 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.358396D+00 - MO Center= 4.8D-16, -4.0D-16, 1.7D-16, r^2= 3.5D-01 + 28 0.916331 1 Sb dxx 31 -0.916980 1 Sb dyy + 22 -0.337652 1 Sb dxx 25 0.337891 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.246362D+00 + MO Center= 5.1D-16, -1.9D-15, 1.3D-19, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.696080 1 Sb dxy 30 -0.719624 1 Sb dxz - 23 -0.621098 1 Sb dxy 24 0.263524 1 Sb dxz - - Vector 21 Occ=1.000000D+00 E=-1.358396D+00 - MO Center= -3.1D-16, -2.1D-16, -1.7D-16, r^2= 3.5D-01 + 29 1.833309 1 Sb dxy 23 -0.675542 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.246362D+00 + MO Center= -1.6D-17, -3.7D-17, -3.5D-14, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.527728 1 Sb dxz 32 0.788319 1 Sb dyz - 29 0.660354 1 Sb dxy 24 -0.559449 1 Sb dxz - 26 -0.288679 1 Sb dyz 23 -0.241819 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.358396D+00 - MO Center= -1.9D-16, 1.0D-16, 1.6D-17, r^2= 3.5D-01 + 32 1.650819 1 Sb dyz 30 -0.808499 1 Sb dxz + 26 -0.608298 1 Sb dyz 24 0.297918 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.246362D+00 + MO Center= 2.4D-16, 1.1D-16, -3.6D-14, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.983873 1 Sb dxx 31 -0.841373 1 Sb dyy - 22 -0.360291 1 Sb dxx 25 0.308108 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.358396D+00 - MO Center= -3.3D-16, -1.3D-16, -2.3D-16, r^2= 3.5D-01 + 30 1.650821 1 Sb dxz 32 0.808497 1 Sb dyz + 24 -0.608298 1 Sb dxz 26 -0.297917 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.246362D+00 + MO Center= -2.6D-16, 7.7D-17, -4.7D-14, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.053720 1 Sb dzz 31 -0.651556 1 Sb dyy - 28 -0.402164 1 Sb dxx 27 -0.385868 1 Sb dzz - 25 0.238597 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-4.624839D-01 - MO Center= 1.4D-14, 5.6D-15, -8.7D-15, r^2= 1.7D+00 + 33 1.061269 1 Sb dzz 28 -0.531201 1 Sb dxx + 31 -0.530068 1 Sb dyy 27 -0.391059 1 Sb dzz + 22 0.195738 1 Sb dxx 25 0.195321 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-4.178583D-01 + MO Center= 1.9D-14, 8.2D-15, 1.1D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.671724 1 Sb s 4 0.511230 1 Sb s - 6 0.352426 1 Sb s 3 0.233009 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.084716D-01 - MO Center= 5.7D-15, 2.1D-15, 8.8D-15, r^2= 2.7D+00 + 5 0.654566 1 Sb s 4 0.469525 1 Sb s + 6 0.352770 1 Sb s 3 0.229580 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.758684D-01 + MO Center= -2.2D-14, 3.4D-15, -6.6D-12, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.892142 1 Sb pz 15 -0.439460 1 Sb pz - 21 -0.244505 1 Sb pz 12 0.197070 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-2.084716D-01 - MO Center= -7.8D-16, -1.3D-14, -3.9D-15, r^2= 2.7D+00 + 18 0.843715 1 Sb pz 15 -0.426928 1 Sb pz + 21 -0.301293 1 Sb pz 12 0.192772 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-1.758684D-01 + MO Center= 1.7D-14, 6.2D-15, 4.0D-12, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.890318 1 Sb py 14 -0.438561 1 Sb py - 20 -0.244005 1 Sb py 11 0.196667 1 Sb py - - Vector 27 Occ=1.000000D+00 E=-2.084716D-01 - MO Center= -1.2D-14, 4.1D-15, -2.6D-16, r^2= 2.7D+00 + 16 0.812803 1 Sb px 13 -0.411287 1 Sb px + 19 -0.290255 1 Sb px 17 -0.226286 1 Sb py + 10 0.185710 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-1.758684D-01 + MO Center= 6.7D-15, -6.8D-15, 4.0D-12, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.890186 1 Sb px 13 -0.438496 1 Sb px - 19 -0.243969 1 Sb px 10 0.196638 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 7.204093D-02 - MO Center= 4.7D-13, 1.6D-12, 1.0D-13, r^2= 6.2D+00 + 17 0.812804 1 Sb py 14 -0.411287 1 Sb py + 20 -0.290255 1 Sb py 16 0.226286 1 Sb px + 11 0.185710 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 8.722484D-02 + MO Center= 3.3D-13, 1.8D-13, 2.0D-11, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.955204 1 Sb s 5 -1.899702 1 Sb s - 34 -1.213726 1 Sb dxx 37 -1.213726 1 Sb dyy - 39 -1.213726 1 Sb dzz 28 -0.489409 1 Sb dxx - 31 -0.489409 1 Sb dyy 33 -0.489409 1 Sb dzz - 4 -0.418092 1 Sb s 3 -0.342181 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.055572D-01 - MO Center= 7.1D-14, -3.0D-13, 5.4D-13, r^2= 7.6D+00 + 6 5.085284 1 Sb s 5 -1.910879 1 Sb s + 34 -1.272838 1 Sb dxx 37 -1.272838 1 Sb dyy + 39 -1.272838 1 Sb dzz 28 -0.490229 1 Sb dxx + 31 -0.490229 1 Sb dyy 33 -0.490229 1 Sb dzz + 4 -0.393454 1 Sb s 3 -0.344299 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.083845D-01 + MO Center= 4.8D-14, 8.8D-15, -2.0D-11, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.186781 1 Sb pz 18 1.050038 1 Sb pz - 20 -0.626791 1 Sb py 17 -0.554571 1 Sb py - 15 -0.350096 1 Sb pz 14 0.184901 1 Sb py - 12 0.150566 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.055572D-01 - MO Center= 2.5D-13, -1.1D-13, -8.8D-14, r^2= 7.6D+00 + 21 1.337014 1 Sb pz 18 1.229450 1 Sb pz + 15 -0.418667 1 Sb pz 12 0.181345 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.083845D-01 + MO Center= -1.7D-14, -2.1D-13, -1.6D-12, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.158687 1 Sb px 16 1.025180 1 Sb px - 20 -0.549203 1 Sb py 17 -0.485922 1 Sb py - 21 -0.417272 1 Sb pz 18 -0.369193 1 Sb pz - 13 -0.341809 1 Sb px 14 0.162013 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.055572D-01 - MO Center= -7.6D-13, -1.2D-12, -5.6D-13, r^2= 7.6D+00 + 20 1.333581 1 Sb py 17 1.226293 1 Sb py + 14 -0.417592 1 Sb py 11 0.180879 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.083845D-01 + MO Center= -3.6D-13, 2.2D-14, -1.6D-12, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.060096 1 Sb py 17 0.937950 1 Sb py - 19 0.677320 1 Sb px 16 0.599277 1 Sb px - 21 0.485519 1 Sb pz 18 0.429576 1 Sb pz - 14 -0.312725 1 Sb py 13 -0.199807 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 1.776281D-01 - MO Center= -7.3D-15, 2.4D-14, 1.8D-14, r^2= 2.8D+00 + 19 1.333577 1 Sb px 16 1.226290 1 Sb px + 13 -0.417591 1 Sb px 10 0.180879 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 1.967003D-01 + MO Center= -7.1D-15, -3.3D-15, -3.3D-12, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.275056 1 Sb dxz 35 0.570388 1 Sb dxy - 34 -0.534671 1 Sb dxx 37 0.528189 1 Sb dyy - 38 0.426483 1 Sb dyz 30 -0.402776 1 Sb dxz - 29 -0.180179 1 Sb dxy 28 0.168897 1 Sb dxx - 31 -0.166849 1 Sb dyy - - Vector 33 Occ=0.000000D+00 E= 1.776281D-01 - MO Center= -2.5D-14, -5.3D-15, -6.5D-16, r^2= 2.8D+00 + 39 1.042720 1 Sb dzz 34 -0.520531 1 Sb dxx + 37 -0.522189 1 Sb dyy 33 -0.338944 1 Sb dzz + 28 0.169202 1 Sb dxx 31 0.169741 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 1.967003D-01 + MO Center= 2.0D-15, -3.3D-16, -2.5D-12, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.681923 1 Sb dxy 29 -0.531301 1 Sb dxy - 34 0.332892 1 Sb dxx 36 -0.305795 1 Sb dxz - 37 -0.209637 1 Sb dyy 23 0.177326 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 1.776281D-01 - MO Center= 4.2D-15, -8.2D-15, -3.7D-15, r^2= 2.8D+00 + 36 1.712531 1 Sb dxz 38 -0.573615 1 Sb dyz + 30 -0.556671 1 Sb dxz 24 0.187358 1 Sb dxz + 32 0.186458 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 1.967003D-01 + MO Center= -1.5D-15, -2.5D-15, -2.5D-12, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.355240 1 Sb dyz 36 -0.979493 1 Sb dxz - 32 -0.428105 1 Sb dyz 34 -0.393286 1 Sb dxx - 30 0.309411 1 Sb dxz 37 0.213699 1 Sb dyy - 39 0.179587 1 Sb dzz - - Vector 35 Occ=0.000000D+00 E= 1.776281D-01 - MO Center= 4.1D-15, 6.9D-15, 1.3D-14, r^2= 2.8D+00 + 38 1.712532 1 Sb dyz 36 0.573614 1 Sb dxz + 32 -0.556672 1 Sb dyz 26 0.187358 1 Sb dyz + 30 -0.186458 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 1.967003D-01 + MO Center= -7.2D-15, -3.6D-15, 1.4D-18, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.839488 1 Sb dyy 39 -0.815469 1 Sb dzz - 36 -0.554439 1 Sb dxz 38 -0.463418 1 Sb dyz - 31 -0.265185 1 Sb dyy 33 0.257598 1 Sb dzz - 30 0.175141 1 Sb dxz - - Vector 36 Occ=0.000000D+00 E= 1.776281D-01 - MO Center= -5.5D-15, -1.8D-15, -6.5D-15, r^2= 2.8D+00 + 34 0.854369 1 Sb dxx 37 -0.853417 1 Sb dyy + 35 0.587593 1 Sb dxy 28 -0.277719 1 Sb dxx + 31 0.277410 1 Sb dyy 29 -0.191002 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 1.967003D-01 + MO Center= -7.8D-15, 1.5D-17, 4.4D-18, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.014381 1 Sb dyz 34 0.731886 1 Sb dxx - 39 -0.612473 1 Sb dzz 36 0.526030 1 Sb dxz - 35 -0.327167 1 Sb dxy 32 -0.320432 1 Sb dyz - 28 -0.231195 1 Sb dxx 33 0.193473 1 Sb dzz - 30 -0.166167 1 Sb dxz - - Vector 37 Occ=0.000000D+00 E= 7.019753D-01 - MO Center= -4.6D-15, -2.4D-14, -2.2D-15, r^2= 4.1D+00 + 35 1.707787 1 Sb dxy 29 -0.555129 1 Sb dxy + 34 -0.293885 1 Sb dxx 37 0.293708 1 Sb dyy + 23 0.186839 1 Sb dxy + + Vector 37 Occ=0.000000D+00 E= 7.079081D-01 + MO Center= 1.0D-15, -1.4D-16, -1.5D-12, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.814081 1 Sb s 34 -2.599145 1 Sb dxx - 37 -2.599145 1 Sb dyy 39 -2.599145 1 Sb dzz - 28 -0.986639 1 Sb dxx 31 -0.986639 1 Sb dyy - 33 -0.986639 1 Sb dzz 5 0.694930 1 Sb s - 4 -0.404229 1 Sb s - - + 6 5.721060 1 Sb s 34 -2.585638 1 Sb dxx + 37 -2.585638 1 Sb dyy 39 -2.585638 1 Sb dzz + 28 -1.027874 1 Sb dxx 31 -1.027874 1 Sb dyy + 33 -1.027874 1 Sb dzz 5 0.799639 1 Sb s + 4 -0.478624 1 Sb s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.946245D+01 - MO Center= 6.6D-17, 2.9D-16, 1.3D-16, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-1.915746D+01 + MO Center= 2.2D-16, 9.4D-17, -7.8D-15, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.087086 1 Sb dxz 25 -0.764951 1 Sb dyy - 27 0.464154 1 Sb dzz 22 0.300797 1 Sb dxx - - Vector 15 Occ=1.000000D+00 E=-5.166312D+00 - MO Center= 6.6D-16, 5.3D-16, -5.6D-16, r^2= 2.1D-01 + 27 0.985085 1 Sb dzz 22 -0.527324 1 Sb dxx + 25 -0.457761 1 Sb dyy 26 -0.165412 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-4.998255D+00 + MO Center= 1.0D-15, 2.8D-16, 1.7D-13, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.201337 1 Sb s 3 0.688207 1 Sb s - 2 -0.264840 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.741263D+00 - MO Center= 3.4D-16, 2.8D-16, -2.7D-16, r^2= 2.4D-01 + 4 1.187320 1 Sb s 3 0.697334 1 Sb s + 2 -0.263206 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.588031D+00 + MO Center= 4.3D-16, 4.1D-17, 7.4D-14, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.144021 1 Sb pz 12 -0.674358 1 Sb pz - 14 0.200212 1 Sb py 9 -0.197078 1 Sb pz - 13 0.178508 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.741263D+00 - MO Center= 9.8D-17, 3.2D-17, -3.7D-16, r^2= 2.4D-01 + 14 1.029267 1 Sb py 11 -0.609139 1 Sb py + 13 0.558492 1 Sb px 10 -0.330526 1 Sb px + 8 -0.178345 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.588031D+00 + MO Center= -6.6D-16, 9.7D-16, 7.4D-14, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.069390 1 Sb px 10 -0.630366 1 Sb px - 14 -0.479863 1 Sb py 11 0.282862 1 Sb py - 7 -0.184221 1 Sb px - - Vector 18 Occ=1.000000D+00 E=-3.741263D+00 - MO Center= -1.6D-16, -7.9D-16, -3.2D-17, r^2= 2.4D-01 + 13 1.029270 1 Sb px 10 -0.609141 1 Sb px + 14 -0.558483 1 Sb py 11 0.330520 1 Sb py + 7 -0.178346 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.588031D+00 + MO Center= 7.4D-16, -2.4D-16, -5.5D-14, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.053746 1 Sb py 11 -0.621144 1 Sb py - 13 0.453071 1 Sb px 10 -0.267069 1 Sb px - 15 -0.255108 1 Sb pz 8 -0.181526 1 Sb py - 12 0.150377 1 Sb pz - - Vector 19 Occ=1.000000D+00 E=-1.350635D+00 - MO Center= -2.8D-16, -3.7D-16, 4.9D-17, r^2= 3.4D-01 + 15 1.171021 1 Sb pz 12 -0.693032 1 Sb pz + 9 -0.202907 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.242881D+00 + MO Center= 5.5D-16, -1.1D-15, -1.8D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.472405 1 Sb dyz 30 1.000430 1 Sb dxz - 26 -0.538971 1 Sb dyz 29 -0.487692 1 Sb dxy - 24 -0.366205 1 Sb dxz 23 0.178519 1 Sb dxy - - Vector 20 Occ=1.000000D+00 E=-1.350635D+00 - MO Center= 1.7D-16, -2.1D-16, 3.1D-17, r^2= 3.4D-01 + 28 0.918892 1 Sb dxx 31 -0.916688 1 Sb dyy + 22 -0.338535 1 Sb dxx 25 0.337723 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.242881D+00 + MO Center= 5.0D-17, -5.0D-16, -1.7D-18, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.770517 1 Sb dxy 23 -0.648094 1 Sb dxy - 32 0.520775 1 Sb dyz 26 -0.190629 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.350635D+00 - MO Center= 4.1D-16, -2.5D-16, 1.3D-16, r^2= 3.4D-01 + 29 1.835573 1 Sb dxy 23 -0.676256 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.242881D+00 + MO Center= -5.0D-16, 4.9D-16, -1.5D-13, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.550955 1 Sb dxz 32 -0.981461 1 Sb dyz - 24 -0.567724 1 Sb dxz 26 0.359262 1 Sb dyz - 29 0.203520 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.350635D+00 - MO Center= -6.9D-17, 1.5D-17, -2.3D-18, r^2= 3.4D-01 + 30 1.839983 1 Sb dxz 24 -0.677880 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.242881D+00 + MO Center= 1.6D-16, -2.2D-16, -1.5D-13, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.983861 1 Sb dxx 31 -0.844728 1 Sb dyy - 22 -0.360140 1 Sb dxx 25 0.309211 1 Sb dyy - - Vector 23 Occ=1.000000D+00 E=-1.350635D+00 - MO Center= -4.1D-17, 5.2D-17, 5.5D-16, r^2= 3.4D-01 + 32 1.839993 1 Sb dyz 26 -0.677884 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.242881D+00 + MO Center= 9.7D-17, 2.9D-16, -2.0D-13, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.057546 1 Sb dzz 31 -0.650411 1 Sb dyy - 28 -0.407135 1 Sb dxx 27 -0.387113 1 Sb dzz - 25 0.238082 1 Sb dyy - - Vector 24 Occ=1.000000D+00 E=-3.868389D-01 - MO Center= 1.2D-14, 5.1D-15, -8.6D-15, r^2= 1.7D+00 + 33 1.062624 1 Sb dzz 31 -0.533171 1 Sb dyy + 28 -0.529453 1 Sb dxx 27 -0.391489 1 Sb dzz + 25 0.196429 1 Sb dyy 22 0.195059 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-3.637793D-01 + MO Center= 1.7D-14, 8.6D-15, -1.7D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.623399 1 Sb s 4 0.587020 1 Sb s - 6 0.488208 1 Sb s 3 0.236517 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.328373D-01 - MO Center= 5.6D-15, 4.1D-15, -3.3D-15, r^2= 3.0D+00 + 5 0.728310 1 Sb s 6 0.693006 1 Sb s + 4 0.473000 1 Sb s 3 0.240330 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.049548D-01 + MO Center= -8.6D-16, 9.5D-15, -6.9D-12, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.802046 1 Sb pz 15 -0.404879 1 Sb pz - 21 -0.316014 1 Sb pz 12 0.181804 1 Sb pz - 17 0.158198 1 Sb py - - Vector 26 Occ=0.000000D+00 E=-1.328373D-01 - MO Center= -5.8D-15, -5.8D-15, -4.8D-15, r^2= 3.0D+00 + 17 0.705142 1 Sb py 14 -0.370963 1 Sb py + 20 -0.364397 1 Sb py 16 -0.278041 1 Sb px + 11 0.168145 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-1.049548D-01 + MO Center= -7.3D-15, 7.7D-15, -6.9D-12, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.643297 1 Sb px 17 -0.511862 1 Sb py - 13 -0.324742 1 Sb px 14 0.258392 1 Sb py - 19 -0.253465 1 Sb px 20 0.201679 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-1.328373D-01 - MO Center= -1.7D-14, 1.6D-15, 4.6D-15, r^2= 3.0D+00 + 16 0.705142 1 Sb px 13 -0.370963 1 Sb px + 19 -0.364397 1 Sb px 17 0.278041 1 Sb py + 10 0.168145 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.049548D-01 + MO Center= 1.2D-14, -1.3D-15, 1.7D-11, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.624164 1 Sb py 16 0.504454 1 Sb px - 14 -0.315083 1 Sb py 13 -0.254652 1 Sb px - 20 -0.245927 1 Sb py 19 -0.198759 1 Sb px - 18 -0.180434 1 Sb pz - - Vector 28 Occ=0.000000D+00 E= 1.088271D-01 - MO Center= 1.0D-13, -7.4D-14, -1.8D-14, r^2= 6.2D+00 + 18 0.757978 1 Sb pz 15 -0.398759 1 Sb pz + 21 -0.391701 1 Sb pz 12 0.180744 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 7.456137D-02 + MO Center= 1.7D-14, 3.4D-14, -3.1D-11, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.950334 1 Sb s 5 -1.891773 1 Sb s - 34 -1.215562 1 Sb dxx 37 -1.215562 1 Sb dyy - 39 -1.215562 1 Sb dzz 28 -0.506755 1 Sb dxx - 31 -0.506755 1 Sb dyy 33 -0.506755 1 Sb dzz - 4 -0.456477 1 Sb s 3 -0.347272 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.500583D-01 - MO Center= 1.5D-14, 4.0D-14, -9.4D-15, r^2= 7.3D+00 + 6 4.950204 1 Sb s 5 -1.934591 1 Sb s + 34 -1.206269 1 Sb dxx 37 -1.206269 1 Sb dyy + 39 -1.206269 1 Sb dzz 28 -0.445323 1 Sb dxx + 31 -0.445323 1 Sb dyy 33 -0.445323 1 Sb dzz + 3 -0.338120 1 Sb s 4 -0.336114 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.314298D-01 + MO Center= 2.0D-15, -3.0D-14, 2.1D-12, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.085295 1 Sb py 17 1.013570 1 Sb py - 21 -0.753089 1 Sb pz 18 -0.703319 1 Sb pz - 14 -0.344275 1 Sb py 15 0.238893 1 Sb pz - 19 0.168300 1 Sb px 16 0.157177 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.500583D-01 - MO Center= -1.8D-14, 2.2D-14, 6.4D-14, r^2= 7.3D+00 + 20 1.311115 1 Sb py 17 1.281881 1 Sb py + 14 -0.447649 1 Sb py 11 0.194674 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.314298D-01 + MO Center= -5.2D-14, -1.0D-15, 2.1D-12, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.075967 1 Sb pz 18 1.004858 1 Sb pz - 20 0.769997 1 Sb py 17 0.719110 1 Sb py - 15 -0.341315 1 Sb pz 14 -0.244257 1 Sb py - 19 -0.150774 1 Sb px - - Vector 31 Occ=0.000000D+00 E= 1.500583D-01 - MO Center= -9.5D-14, -4.3D-16, -1.4D-14, r^2= 7.3D+00 + 19 1.311115 1 Sb px 16 1.281881 1 Sb px + 13 -0.447649 1 Sb px 10 0.194674 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.314298D-01 + MO Center= 6.7D-15, -5.1D-15, 1.9D-11, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.312355 1 Sb px 16 1.225624 1 Sb px - 13 -0.416302 1 Sb px 21 0.220194 1 Sb pz - 18 0.205642 1 Sb pz 10 0.179395 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.567340D-01 - MO Center= 3.2D-15, 4.5D-15, 5.3D-15, r^2= 2.8D+00 + 21 1.313381 1 Sb pz 18 1.284097 1 Sb pz + 15 -0.448422 1 Sb pz 12 0.195010 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.972095D-01 + MO Center= 9.5D-15, 6.2D-15, 4.3D-17, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.360665 1 Sb dxy 36 1.126902 1 Sb dxz - 29 -0.417945 1 Sb dxy 30 -0.346142 1 Sb dxz - 38 -0.314403 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.567340D-01 - MO Center= -1.2D-14, 8.9D-15, -7.5D-16, r^2= 2.8D+00 + 34 0.900236 1 Sb dxx 37 -0.902198 1 Sb dyy + 28 -0.288913 1 Sb dxx 31 0.289543 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 2.972095D-01 + MO Center= -1.2D-14, -7.5D-15, 9.3D-18, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -1.225528 1 Sb dxz 35 1.135589 1 Sb dxy - 38 0.654254 1 Sb dyz 30 0.376436 1 Sb dxz - 29 -0.348810 1 Sb dxy 32 -0.200962 1 Sb dyz - - Vector 34 Occ=0.000000D+00 E= 2.567340D-01 - MO Center= 8.7D-15, 1.1D-14, -5.7D-15, r^2= 2.8D+00 + 35 1.802437 1 Sb dxy 29 -0.578457 1 Sb dxy + 23 0.194423 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.972095D-01 + MO Center= -1.4D-14, -2.7D-15, 4.8D-12, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.424882 1 Sb dyz 36 0.622448 1 Sb dxz - 37 0.515360 1 Sb dyy 32 -0.437670 1 Sb dyz - 34 -0.343848 1 Sb dxx 30 -0.191193 1 Sb dxz - 39 -0.171512 1 Sb dzz 31 -0.158299 1 Sb dyy - - Vector 35 Occ=0.000000D+00 E= 2.567340D-01 - MO Center= -5.8D-15, -1.7D-14, -1.7D-14, r^2= 2.8D+00 + 36 1.740289 1 Sb dxz 30 -0.558511 1 Sb dxz + 38 0.483427 1 Sb dyz 24 0.187719 1 Sb dxz + 32 -0.155147 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.972095D-01 + MO Center= 1.6D-15, -4.5D-15, 4.8D-12, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.883897 1 Sb dzz 37 -0.770168 1 Sb dyy - 38 0.577536 1 Sb dyz 35 -0.306705 1 Sb dxy - 33 -0.271500 1 Sb dzz 36 0.246759 1 Sb dxz - 31 0.236567 1 Sb dyy 32 -0.177398 1 Sb dyz - - Vector 36 Occ=0.000000D+00 E= 2.567340D-01 - MO Center= 6.4D-15, -2.4D-15, 6.4D-15, r^2= 2.8D+00 + 38 1.740289 1 Sb dyz 32 -0.558511 1 Sb dyz + 36 -0.483427 1 Sb dxz 26 0.187719 1 Sb dyz + 30 0.155146 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 2.972095D-01 + MO Center= 1.2D-14, -1.5D-14, 6.4D-12, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.972594 1 Sb dxx 38 0.610331 1 Sb dyz - 39 -0.499139 1 Sb dzz 37 -0.473455 1 Sb dyy - 28 -0.298744 1 Sb dxx 36 0.207559 1 Sb dxz - 32 -0.187471 1 Sb dyz 33 0.153317 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.491222D-01 - MO Center= -6.8D-16, 2.8D-15, -4.2D-16, r^2= 4.1D+00 + 39 1.042800 1 Sb dzz 34 -0.523145 1 Sb dxx + 37 -0.519655 1 Sb dyy 33 -0.334666 1 Sb dzz + 28 0.167893 1 Sb dxx 31 0.166773 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.902038D-01 + MO Center= 6.6D-15, 8.8D-16, 5.7D-12, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.810201 1 Sb s 34 -2.598590 1 Sb dxx - 37 -2.598590 1 Sb dyy 39 -2.598590 1 Sb dzz - 28 -0.978301 1 Sb dxx 31 -0.978301 1 Sb dyy - 33 -0.978301 1 Sb dzz 5 0.669938 1 Sb s - 4 -0.398725 1 Sb s + 6 5.795608 1 Sb s 34 -2.612044 1 Sb dxx + 37 -2.612044 1 Sb dyy 39 -2.612044 1 Sb dzz + 28 -1.036410 1 Sb dxx 31 -1.036410 1 Sb dyy + 33 -1.036410 1 Sb dzz 5 0.704165 1 Sb s + 4 -0.523051 1 Sb s + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 11 + overlap 1.000 1.000 0.996 0.999 0.995 1.000 0.777 0.787 0.989 0.851 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 13 12 14 15 16 17 18 19 20 + overlap 0.856 0.794 0.781 0.993 1.000 0.996 0.996 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 21 23 24 27 26 25 28 31 29 + overlap 0.887 0.887 1.000 0.997 0.998 0.796 0.796 1.000 0.998 0.989 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 36 34 35 32 33 37 38 39 + overlap 0.989 1.000 0.829 0.829 0.965 0.965 0.997 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7561 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 0.0 0.0 0.0 3.55E-4 3.58E-4 3.59E-4 5.13E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 7 7 7 1.6 1.6 1.6 1.6 1.6 1.6 0.23 0.0 0.0 0.0 +dft:xcrho 63 71 91 0.46 0.47 0.49 0.47 0.47 0.49 5.37E-3 0.0 0.0 0.0 +dft:tabcd 63 71 91 0.30 0.31 0.33 0.30 0.31 0.33 3.63E-3 0.0 0.0 0.0 +dft:ebf 63 71 91 7.20E-2 7.65E-2 8.40E-2 7.12E-2 7.53E-2 8.25E-2 9.06E-4 0.0 0.0 0.0 +dft:excf 63 71 91 1.60E-2 1.72E-2 1.90E-2 1.64E-2 1.76E-2 1.91E-2 2.10E-4 0.0 0.0 0.0 +dft:diag 15 15 15 2.00E-3 2.75E-3 3.00E-3 3.93E-3 3.93E-3 3.94E-3 2.63E-4 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 5.39E-5 5.82E-5 6.41E-5 9.16E-6 0.0 0.0 0.0 +dft:bld12 14 14 14 4.00E-3 4.00E-3 4.00E-3 2.27E-3 2.27E-3 2.27E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 7 7 7 6.00E-3 6.50E-3 7.00E-3 7.27E-3 7.27E-3 7.28E-3 1.04E-3 0.0 0.0 0.0 +dft:fockb 7 7 7 1.6 1.6 1.6 1.6 1.6 1.6 0.23 0.0 0.0 0.0 +dft:dgemm 106 106 106 4.00E-3 4.50E-3 5.00E-3 6.61E-3 6.74E-3 6.79E-3 6.40E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.50E-3 1.20E-2 1.22E-2 1.22E-2 1.22E-2 1.22E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.8 1.8 1.8 1.8 1.8 1.8 1.8 0.0 0.0 0.0 +dft:total 1 1 1 1.8 1.8 1.9 1.9 1.9 1.9 1.9 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.58D+02 + with a timing overhead of 1.83D-04s + + + Task times cpu: 1.9s wall: 1.9s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F T T F 0.000000 1.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M05-2X metaGGA Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 34.4 + Time prior to 1st pass: 34.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6310.3518358099 -6.31D+03 2.31D-02 1.17D+01 34.6 + 1.52D-02 1.16D+01 + d= 0,ls=0.0,diis 2 -6310.4028567303 -5.10D-02 5.33D-03 4.81D-03 34.8 + 5.55D-03 4.56D-03 + d= 0,ls=0.0,diis 3 -6310.4033976206 -5.41D-04 2.72D-03 4.25D-04 35.1 + 3.70D-03 2.73D-04 + d= 0,ls=0.0,diis 4 -6310.4037644645 -3.67D-04 6.41D-04 9.38D-05 35.3 + 9.43D-04 6.83D-05 + d= 0,ls=0.0,diis 5 -6310.4038259420 -6.15D-05 6.13D-05 3.01D-07 35.5 + 1.10D-04 2.68D-07 + d= 0,ls=0.0,diis 6 -6310.4038263555 -4.14D-07 2.64D-06 1.74D-09 35.8 + 1.43D-05 2.03D-09 + d= 0,ls=0.0,diis 7 -6310.4038263565 -1.02D-09 3.30D-07 8.58D-12 36.0 + 5.03D-06 3.15D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6310.403826356516 + One electron energy = -8688.841013981335 + Coulomb energy = 2539.580113329983 + Exchange-Corr. energy = -161.142925705164 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000086630 + + Total iterative time = 1.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.909759D+01 + MO Center= 3.9D-16, 5.2D-16, -2.1D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.252855 1 Sb dxy 26 -0.968643 1 Sb dyz + 24 0.384535 1 Sb dxz 25 0.281505 1 Sb dyy + 27 -0.272710 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-4.694763D+00 + MO Center= -8.7D-15, -2.3D-14, 1.4D-14, r^2= 2.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.115679 1 Sb s 3 0.701775 1 Sb s + 2 -0.267275 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.419847D+00 + MO Center= -4.4D-15, -9.6D-15, -3.9D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.153148 1 Sb pz 12 -0.687065 1 Sb pz + 9 -0.202007 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.419847D+00 + MO Center= 2.0D-15, 1.2D-14, 2.1D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.115575 1 Sb py 11 -0.664678 1 Sb py + 13 0.303424 1 Sb px 8 -0.195425 1 Sb py + 10 -0.180785 1 Sb px 15 -0.165681 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.419847D+00 + MO Center= -8.9D-16, -9.2D-15, 4.8D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.120986 1 Sb px 10 -0.667902 1 Sb px + 14 -0.317163 1 Sb py 7 -0.196372 1 Sb px + 11 0.188971 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.203997D+00 + MO Center= 1.2D-15, 7.0D-15, -2.3D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.045485 1 Sb dyy 33 -0.525785 1 Sb dzz + 28 -0.519700 1 Sb dxx 25 -0.383308 1 Sb dyy + 32 -0.232757 1 Sb dyz 27 0.192769 1 Sb dzz + 22 0.190538 1 Sb dxx 29 0.182884 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.203997D+00 + MO Center= 7.0D-16, 1.0D-15, -5.4D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.913115 1 Sb dzz 28 0.892139 1 Sb dxx + 27 0.334777 1 Sb dzz 32 0.329519 1 Sb dyz + 22 -0.327086 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.203997D+00 + MO Center= 2.2D-15, 3.5D-15, 3.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.784366 1 Sb dxy 23 -0.654205 1 Sb dxy + 30 0.270906 1 Sb dxz 32 -0.260937 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.203997D+00 + MO Center= 4.2D-16, 4.1D-16, -3.1D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.742234 1 Sb dxz 24 -0.638758 1 Sb dxz + 32 -0.468804 1 Sb dyz 29 -0.331734 1 Sb dxy + 26 0.171878 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.203997D+00 + MO Center= -4.6D-16, 7.0D-16, -2.6D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.708488 1 Sb dyz 26 -0.626386 1 Sb dyz + 30 0.507291 1 Sb dxz 28 -0.224098 1 Sb dxx + 29 0.205062 1 Sb dxy 24 -0.185989 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-4.142625D-01 + MO Center= -2.1D-13, -5.5D-13, 3.1D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.630785 1 Sb s 4 0.543045 1 Sb s + 6 0.265693 1 Sb s 3 0.250038 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.796961D-01 + MO Center= 5.5D-15, -2.3D-13, -1.4D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.836021 1 Sb pz 15 -0.425228 1 Sb pz + 21 -0.263704 1 Sb pz 16 -0.231482 1 Sb px + 12 0.193893 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-1.796961D-01 + MO Center= 4.4D-14, -2.0D-13, 1.5D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.836253 1 Sb px 13 -0.425346 1 Sb px + 19 -0.263777 1 Sb px 18 0.228751 1 Sb pz + 10 0.193946 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-1.796961D-01 + MO Center= -1.1D-13, 2.6D-13, 8.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.865854 1 Sb py 14 -0.440403 1 Sb py + 20 -0.273114 1 Sb py 11 0.200812 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 7.936244D-02 + MO Center= -1.4D-12, -4.1D-12, 2.5D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.215179 1 Sb s 5 -1.856865 1 Sb s + 34 -1.334682 1 Sb dxx 37 -1.334682 1 Sb dyy + 39 -1.334682 1 Sb dzz 28 -0.552010 1 Sb dxx + 31 -0.552010 1 Sb dyy 33 -0.552010 1 Sb dzz + 4 -0.481257 1 Sb s 3 -0.355940 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.010939D-01 + MO Center= -5.8D-13, 4.0D-13, -2.6D-12, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.295854 1 Sb pz 18 1.169553 1 Sb pz + 15 -0.399923 1 Sb pz 19 0.304398 1 Sb px + 16 0.274730 1 Sb px 20 -0.177297 1 Sb py + 12 0.174826 1 Sb pz 17 -0.160017 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.010939D-01 + MO Center= -2.8D-13, 2.4D-13, 6.1D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.094193 1 Sb px 16 0.987548 1 Sb px + 20 -0.694367 1 Sb py 17 -0.626690 1 Sb py + 21 -0.352030 1 Sb pz 13 -0.337687 1 Sb px + 18 -0.317720 1 Sb pz 14 0.214294 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.010939D-01 + MO Center= 2.3D-12, 3.7D-12, -7.5D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.135672 1 Sb py 17 1.024983 1 Sb py + 19 0.716528 1 Sb px 16 0.646691 1 Sb px + 14 -0.350488 1 Sb py 13 -0.221133 1 Sb px + 11 0.153216 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.824013D-01 + MO Center= 4.7D-14, 9.7D-14, 5.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.992637 1 Sb dxx 37 -0.707110 1 Sb dyy + 28 -0.327151 1 Sb dxx 39 -0.285527 1 Sb dzz + 36 0.245773 1 Sb dxz 31 0.233048 1 Sb dyy + 35 -0.228010 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 1.824013D-01 + MO Center= 1.3D-14, 9.9D-14, -1.2D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.961865 1 Sb dzz 37 -0.759690 1 Sb dyy + 36 -0.407510 1 Sb dxz 33 -0.317009 1 Sb dzz + 31 0.250377 1 Sb dyy 34 -0.202175 1 Sb dxx + + Vector 34 Occ=0.000000D+00 E= 1.824013D-01 + MO Center= 1.4D-14, 1.1D-14, -1.0D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.705665 1 Sb dxz 30 -0.562149 1 Sb dxz + 38 -0.292990 1 Sb dyz 39 0.277721 1 Sb dzz + 34 -0.210690 1 Sb dxx 24 0.188703 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 1.824013D-01 + MO Center= 7.8D-14, 1.7D-13, -7.8D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.384448 1 Sb dyz 35 -1.148493 1 Sb dxy + 32 -0.456283 1 Sb dyz 29 0.378518 1 Sb dxy + 26 0.153165 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 1.824013D-01 + MO Center= 2.6D-14, 1.6D-13, 4.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.367905 1 Sb dxy 38 1.113482 1 Sb dyz + 29 -0.450831 1 Sb dxy 32 -0.366979 1 Sb dyz + 36 0.325801 1 Sb dxz 23 0.151335 1 Sb dxy + + Vector 37 Occ=0.000000D+00 E= 6.691540D-01 + MO Center= 1.0D-14, 2.7D-14, -1.4D-14, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.623238 1 Sb s 34 -2.557071 1 Sb dxx + 37 -2.557071 1 Sb dyy 39 -2.557071 1 Sb dzz + 28 -1.006182 1 Sb dxx 31 -1.006182 1 Sb dyy + 33 -1.006182 1 Sb dzz 5 0.828290 1 Sb s + 4 -0.436182 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.909630D+01 + MO Center= 1.8D-17, -2.3D-16, 7.0D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.921537 1 Sb dzz 24 -0.541614 1 Sb dxz + 22 -0.469577 1 Sb dxx 25 -0.451960 1 Sb dyy + 23 -0.297164 1 Sb dxy 26 -0.183479 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-4.692611D+00 + MO Center= -8.3D-15, -2.2D-14, 1.3D-14, r^2= 2.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.121325 1 Sb s 3 0.703386 1 Sb s + 2 -0.267556 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.417887D+00 + MO Center= -2.1D-15, -8.9D-15, 3.9D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.739771 1 Sb pz 13 0.681523 1 Sb px + 14 -0.598845 1 Sb py 12 0.440477 1 Sb pz + 10 -0.405794 1 Sb px 11 0.356566 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.417887D+00 + MO Center= 2.1D-15, 1.0D-14, -5.9D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.992517 1 Sb py 11 -0.590967 1 Sb py + 15 -0.563311 1 Sb pz 12 0.335408 1 Sb pz + 13 0.260655 1 Sb px 8 -0.173729 1 Sb py + 10 -0.155200 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.417887D+00 + MO Center= -2.0D-15, -7.9D-15, 4.9D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.915388 1 Sb px 15 0.711174 1 Sb pz + 10 -0.545043 1 Sb px 12 -0.423449 1 Sb pz + 14 0.163234 1 Sb py 7 -0.160228 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.197702D+00 + MO Center= 1.6D-16, 1.0D-15, 6.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.974907 1 Sb dyy 28 -0.813435 1 Sb dxx + 25 -0.357223 1 Sb dyy 22 0.298057 1 Sb dxx + 30 0.266234 1 Sb dxz 32 0.205973 1 Sb dyz + 33 -0.161472 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.197702D+00 + MO Center= 5.4D-17, 4.9D-16, -2.1D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.995593 1 Sb dzz 28 -0.685106 1 Sb dxx + 30 -0.440193 1 Sb dxz 27 -0.364803 1 Sb dzz + 31 -0.310488 1 Sb dyy 32 -0.298094 1 Sb dyz + 22 0.251035 1 Sb dxx 24 0.161294 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.197702D+00 + MO Center= 4.5D-16, 1.2D-15, 2.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.812493 1 Sb dxy 23 -0.664129 1 Sb dxy + 30 0.333118 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.197702D+00 + MO Center= -5.1D-16, 5.6D-16, -1.1D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.370489 1 Sb dyz 30 -1.205598 1 Sb dxz + 26 -0.502171 1 Sb dyz 24 0.441752 1 Sb dxz + 29 0.250782 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.197702D+00 + MO Center= 7.8D-16, 1.0D-15, -9.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.254495 1 Sb dxz 32 1.179673 1 Sb dyz + 24 -0.459669 1 Sb dxz 26 -0.432253 1 Sb dyz + 33 0.338101 1 Sb dzz 31 -0.290606 1 Sb dyy + 29 -0.188192 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-3.131662D-01 + MO Center= -3.6D-13, -9.4D-13, 5.3D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.609194 1 Sb s 5 0.534840 1 Sb s + 6 0.524304 1 Sb s 3 0.244212 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.020029D-01 + MO Center= 2.4D-13, 6.7D-13, 5.4D-14, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.597448 1 Sb py 20 -0.476357 1 Sb py + 14 -0.333693 1 Sb py 16 0.215613 1 Sb px + 19 -0.171913 1 Sb px 11 0.152891 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-1.020029D-01 + MO Center= -2.8D-13, -2.6D-13, -1.5D-13, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.557551 1 Sb pz 21 -0.444547 1 Sb pz + 15 -0.311410 1 Sb pz 16 0.307135 1 Sb px + 19 -0.244885 1 Sb px 13 -0.171544 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.020029D-01 + MO Center= 7.6D-14, -3.6D-13, 5.2D-14, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.516594 1 Sb px 19 -0.411891 1 Sb px + 18 -0.304252 1 Sb pz 13 -0.288534 1 Sb px + 21 0.242587 1 Sb pz 17 -0.219662 1 Sb py + 20 0.175141 1 Sb py 15 0.169934 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 6.880290D-02 + MO Center= -1.3D-12, -3.5D-12, 1.9D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.548080 1 Sb s 5 -1.788287 1 Sb s + 34 -1.500669 1 Sb dxx 37 -1.500669 1 Sb dyy + 39 -1.500669 1 Sb dzz 28 -0.656975 1 Sb dxx + 31 -0.656975 1 Sb dyy 33 -0.656975 1 Sb dzz + 4 -0.605701 1 Sb s 3 -0.367011 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.101715D-01 + MO Center= 6.3D-14, 3.6D-12, -3.8D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.340398 1 Sb py 20 1.265793 1 Sb py + 14 -0.480617 1 Sb py 11 0.211019 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.101715D-01 + MO Center= 1.3D-14, -1.4D-13, -1.5D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.340535 1 Sb pz 21 1.265923 1 Sb pz + 15 -0.480666 1 Sb pz 12 0.211040 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.101715D-01 + MO Center= 1.2D-12, 4.1D-16, -3.6D-15, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.347318 1 Sb px 19 1.272328 1 Sb px + 13 -0.483098 1 Sb px 10 0.212108 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.545585D-01 + MO Center= 1.2D-13, 2.7D-13, -1.6D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.360141 1 Sb dxy 38 -0.714625 1 Sb dyz + 36 -0.634483 1 Sb dxz 29 -0.426578 1 Sb dxy + 37 -0.399436 1 Sb dyy 39 0.272282 1 Sb dzz + 32 0.224126 1 Sb dyz 30 0.198991 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.545585D-01 + MO Center= 6.0D-14, 3.7D-13, -7.4D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.949776 1 Sb dyy 35 0.557871 1 Sb dxy + 39 -0.551058 1 Sb dzz 36 -0.438997 1 Sb dxz + 34 -0.398718 1 Sb dxx 31 -0.297876 1 Sb dyy + 29 -0.174964 1 Sb dxy 33 0.172827 1 Sb dzz + 38 -0.171997 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 2.545585D-01 + MO Center= 1.2D-13, 1.6D-14, -1.5D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.951515 1 Sb dxx 39 -0.822904 1 Sb dzz + 28 -0.298421 1 Sb dxx 33 0.258085 1 Sb dzz + 36 -0.234110 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 2.545585D-01 + MO Center= 1.1D-14, 4.9D-15, -1.1D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.516478 1 Sb dxz 38 -0.853490 1 Sb dyz + 30 -0.475610 1 Sb dxz 35 0.371158 1 Sb dxy + 32 0.267678 1 Sb dyz 39 -0.179743 1 Sb dzz + 24 0.158900 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 2.545585D-01 + MO Center= 3.9D-14, 2.4D-13, -1.6D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.408762 1 Sb dyz 35 0.981658 1 Sb dxy + 36 0.559598 1 Sb dxz 32 -0.441827 1 Sb dyz + 29 -0.307875 1 Sb dxy 30 -0.175505 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 6.825863D-01 + MO Center= 1.6D-15, 5.1D-15, -2.6D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.279966 1 Sb s 34 -2.462271 1 Sb dxx + 37 -2.462271 1 Sb dyy 39 -2.462271 1 Sb dzz + 28 -0.936144 1 Sb dxx 31 -0.936144 1 Sb dyy + 33 -0.936144 1 Sb dzz 5 0.894887 1 Sb s + 4 -0.353236 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 8 7 9 13 + overlap 1.000 1.000 0.906 0.833 0.778 1.000 0.859 0.863 0.985 0.905 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 14 11 10 15 18 17 16 19 20 + overlap 0.683 0.880 0.828 0.769 1.000 0.699 0.936 0.742 0.877 0.934 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 26 26 25 28 30 31 + overlap 0.980 0.833 0.777 0.999 0.697 0.677 0.909 0.998 0.931 0.808 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 34 33 35 32 36 37 38 39 + overlap 0.837 0.756 0.654 0.811 0.811 0.949 0.998 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7529 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 0.0 0.0 0.0 3.53E-4 3.55E-4 3.56E-4 5.09E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 7 7 7 1.6 1.6 1.6 1.6 1.6 1.6 0.23 0.0 0.0 0.0 +dft:xcrho 49 73 112 0.47 0.47 0.49 0.47 0.47 0.49 4.38E-3 0.0 0.0 0.0 +dft:tabcd 47 72 109 0.29 0.31 0.31 0.30 0.31 0.32 2.92E-3 0.0 0.0 0.0 +dft:ebf 49 73 112 7.20E-2 7.40E-2 7.60E-2 7.16E-2 7.55E-2 7.91E-2 7.07E-4 0.0 0.0 0.0 +dft:excf 47 72 109 1.60E-2 1.75E-2 1.90E-2 1.63E-2 1.75E-2 1.81E-2 1.66E-4 0.0 0.0 0.0 +dft:diag 15 15 15 3.00E-3 3.75E-3 4.00E-3 3.82E-3 3.83E-3 3.83E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 5.36E-5 5.80E-5 6.32E-5 9.03E-6 0.0 0.0 0.0 +dft:bld12 14 14 14 2.00E-3 2.75E-3 4.00E-3 2.26E-3 2.27E-3 2.27E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 7 7 7 5.00E-3 7.00E-3 8.00E-3 7.21E-3 7.21E-3 7.21E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 7 7 7 1.6 1.6 1.6 1.6 1.6 1.6 0.23 0.0 0.0 0.0 +dft:dgemm 106 106 106 8.00E-3 8.25E-3 9.00E-3 6.64E-3 6.77E-3 6.81E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.00E-3 1.07E-2 1.30E-2 1.28E-2 1.28E-2 1.28E-2 1.28E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.8 1.8 1.8 1.8 1.8 1.8 1.8 0.0 0.0 0.0 +dft:total 1 1 1 1.8 1.8 1.8 1.8 1.8 1.8 1.8 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.64D+02 + with a timing overhead of 9.28D-05s + + + Task times cpu: 1.8s wall: 1.8s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F T T F 0.000000 1.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 36.2 + Time prior to 1st pass: 36.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6267.3705790636 -6.27D+03 2.97D-02 7.34D+00 36.4 + 2.77D-02 7.40D+00 + d= 0,ls=0.0,diis 2 -6267.4240644461 -5.35D-02 1.68D-02 5.23D-02 36.7 + 1.25D-02 5.17D-02 + d= 0,ls=0.0,diis 3 -6267.4323946502 -8.33D-03 8.44D-03 1.68D-02 36.9 + 6.57D-03 1.37D-02 + d= 0,ls=0.0,diis 4 -6267.4401242324 -7.73D-03 8.82D-04 1.31D-04 37.2 + 1.27D-03 8.08D-05 + d= 0,ls=0.0,diis 5 -6267.4402269867 -1.03D-04 1.00D-04 4.04D-07 37.4 + 1.48D-04 4.40D-07 + d= 0,ls=0.0,diis 6 -6267.4402275171 -5.30D-07 7.69D-06 3.65D-09 37.6 + 1.08D-05 8.62D-09 + d= 0,ls=0.0,diis 7 -6267.4402275250 -7.92D-09 4.77D-07 2.54D-11 37.9 + 8.68D-07 1.85D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6267.440227525026 + One electron energy = -8678.833046527758 + Coulomb energy = 2529.295854020717 + Exchange-Corr. energy = -117.903035017985 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000184830 + + Total iterative time = 1.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.844432D+01 + MO Center= -1.6D-16, 9.0D-17, -2.1D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.460246 1 Sb dxy 26 0.682480 1 Sb dyz + 24 0.430554 1 Sb dxz 27 -0.222179 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-4.802662D+00 + MO Center= 4.6D-16, 6.6D-16, 1.2D-16, r^2= 2.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.050547 1 Sb s 3 0.718897 1 Sb s + 2 -0.259449 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.389870D+00 + MO Center= 5.7D-17, 3.0D-16, -2.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.086237 1 Sb pz 12 -0.654032 1 Sb pz + 13 -0.328349 1 Sb px 14 0.241083 1 Sb py + 10 0.197702 1 Sb px 9 -0.193852 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.389870D+00 + MO Center= -2.2D-16, 1.3D-16, -1.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.087242 1 Sb py 11 -0.654637 1 Sb py + 13 0.384882 1 Sb px 10 -0.231740 1 Sb px + 8 -0.194032 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.389870D+00 + MO Center= -2.3D-16, 4.7D-16, -3.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.043982 1 Sb px 10 -0.628590 1 Sb px + 15 0.387709 1 Sb pz 14 -0.325006 1 Sb py + 12 -0.233443 1 Sb pz 11 0.195689 1 Sb py + 7 -0.186311 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.064266D+00 + MO Center= -1.8D-16, 1.3D-15, 2.4D-17, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.040176 1 Sb dyy 28 -0.587663 1 Sb dxx + 33 -0.452513 1 Sb dzz 25 -0.393517 1 Sb dyy + 22 0.222323 1 Sb dxx 27 0.171194 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.064266D+00 + MO Center= -6.9D-16, -1.4D-16, 1.9D-16, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.537400 1 Sb dxy 30 0.653600 1 Sb dxz + 32 -0.587761 1 Sb dyz 23 -0.581625 1 Sb dxy + 24 -0.247268 1 Sb dxz 26 0.222360 1 Sb dyz + 33 0.209853 1 Sb dzz 28 -0.201010 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.064266D+00 + MO Center= 6.8D-17, -3.0D-17, 2.1D-16, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.682703 1 Sb dyz 26 -0.636596 1 Sb dyz + 29 0.620946 1 Sb dxy 23 -0.234915 1 Sb dxy + 28 -0.162882 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.064266D+00 + MO Center= 2.0D-16, 3.9D-17, -9.3D-17, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.691415 1 Sb dxz 24 -0.639892 1 Sb dxz + 29 -0.564230 1 Sb dxy 32 0.323614 1 Sb dyz + 23 0.213458 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.064266D+00 + MO Center= -1.5D-15, -5.4D-16, 6.0D-16, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.920172 1 Sb dzz 28 -0.826091 1 Sb dxx + 29 -0.474756 1 Sb dxy 27 -0.348117 1 Sb dzz + 22 0.312525 1 Sb dxx 23 0.179608 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-3.612500D-01 + MO Center= 2.5D-15, 1.3D-14, -3.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.620714 1 Sb s 6 0.577069 1 Sb s + 4 0.403927 1 Sb s 3 0.232666 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.210062D-01 + MO Center= 4.3D-15, -1.8D-14, -5.6D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.695003 1 Sb py 14 -0.380681 1 Sb py + 20 -0.370930 1 Sb py 18 -0.265424 1 Sb pz + 11 0.176540 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-1.210062D-01 + MO Center= 4.3D-15, -1.5D-15, 8.1D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.613144 1 Sb pz 15 -0.335844 1 Sb pz + 16 -0.329835 1 Sb px 21 -0.327242 1 Sb pz + 17 0.277947 1 Sb py 13 0.180664 1 Sb px + 19 0.176036 1 Sb px 12 0.155747 1 Sb pz + 14 -0.152243 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-1.210062D-01 + MO Center= -6.4D-16, 8.4D-15, -3.9D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.666849 1 Sb px 13 -0.365260 1 Sb px + 19 -0.355905 1 Sb px 18 0.339993 1 Sb pz + 15 -0.186228 1 Sb pz 21 -0.181458 1 Sb pz + 10 0.169389 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.147200D-01 + MO Center= -1.5D-13, 7.4D-14, 5.0D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.053071 1 Sb s 5 -1.960226 1 Sb s + 34 -1.263510 1 Sb dxx 37 -1.263510 1 Sb dyy + 39 -1.263510 1 Sb dzz 28 -0.456416 1 Sb dxx + 31 -0.456416 1 Sb dyy 33 -0.456416 1 Sb dzz + 3 -0.358580 1 Sb s 4 -0.358639 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.691032D-01 + MO Center= 1.6D-14, -6.3D-16, -5.9D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.238765 1 Sb pz 18 1.217930 1 Sb pz + 15 -0.439025 1 Sb pz 19 -0.428586 1 Sb px + 16 -0.421378 1 Sb px 12 0.195179 1 Sb pz + 13 0.151893 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.691032D-01 + MO Center= 1.5D-13, -1.7D-14, 5.0D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.234348 1 Sb px 16 1.213588 1 Sb px + 13 -0.437460 1 Sb px 21 0.426935 1 Sb pz + 18 0.419755 1 Sb pz 10 0.194483 1 Sb px + 15 -0.151308 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.691032D-01 + MO Center= -5.6D-15, -6.2D-14, -6.8D-16, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.306096 1 Sb py 17 1.284129 1 Sb py + 14 -0.462887 1 Sb py 11 0.205788 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.720221D-01 + MO Center= 2.7D-15, 1.1D-14, 9.0D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.019126 1 Sb dyy 39 -0.692267 1 Sb dzz + 31 -0.364604 1 Sb dyy 34 -0.326859 1 Sb dxx + 33 0.247666 1 Sb dzz + + Vector 33 Occ=0.000000D+00 E= 2.720221D-01 + MO Center= -6.7D-15, -2.4D-15, 1.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.979464 1 Sb dxx 39 -0.765686 1 Sb dzz + 28 -0.350414 1 Sb dxx 33 0.273933 1 Sb dzz + 37 -0.213778 1 Sb dyy 35 0.192072 1 Sb dxy + 36 -0.171756 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.720221D-01 + MO Center= -8.1D-16, -1.4D-16, -4.0D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.638043 1 Sb dxz 38 -0.664770 1 Sb dyz + 30 -0.586028 1 Sb dxz 35 -0.318046 1 Sb dxy + 32 0.237829 1 Sb dyz 24 0.203509 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 2.720221D-01 + MO Center= -4.8D-15, -8.4D-16, 2.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.654654 1 Sb dxy 38 -0.684951 1 Sb dyz + 29 -0.591971 1 Sb dxy 32 0.245049 1 Sb dyz + 23 0.205573 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.720221D-01 + MO Center= -3.5D-16, -6.1D-15, 4.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.528367 1 Sb dyz 36 0.732489 1 Sb dxz + 35 0.613321 1 Sb dxy 32 -0.546790 1 Sb dyz + 30 -0.262056 1 Sb dxz 29 -0.219423 1 Sb dxy + 26 0.189883 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 7.933018D-01 + MO Center= -4.6D-15, -3.6D-16, 8.5D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.748655 1 Sb s 34 -2.604814 1 Sb dxx + 37 -2.604814 1 Sb dyy 39 -2.604814 1 Sb dzz + 28 -1.082421 1 Sb dxx 31 -1.082421 1 Sb dyy + 33 -1.082421 1 Sb dzz 5 0.844078 1 Sb s + 4 -0.564891 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.844276D+01 + MO Center= -8.8D-17, -1.6D-16, -3.0D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.944299 1 Sb dzz 25 -0.589584 1 Sb dyy + 23 0.441421 1 Sb dxy 22 -0.354716 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-4.798243D+00 + MO Center= 3.3D-16, 6.8D-16, 2.1D-17, r^2= 2.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.050110 1 Sb s 3 0.718547 1 Sb s + 2 -0.259433 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.385207D+00 + MO Center= -4.7D-18, -6.2D-16, -2.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.999227 1 Sb py 11 -0.601660 1 Sb py + 15 0.582428 1 Sb pz 12 -0.350695 1 Sb pz + 8 -0.178328 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.385207D+00 + MO Center= -1.4D-16, 3.0D-16, 2.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.933320 1 Sb pz 12 -0.561976 1 Sb pz + 14 -0.503624 1 Sb py 13 -0.469410 1 Sb px + 11 0.303245 1 Sb py 10 0.282644 1 Sb px + 9 -0.166566 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.385207D+00 + MO Center= 1.4D-16, 4.0D-16, 8.1D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.057039 1 Sb px 10 -0.636470 1 Sb px + 15 0.367097 1 Sb pz 14 -0.304923 1 Sb py + 12 -0.221038 1 Sb pz 7 -0.188646 1 Sb px + 11 0.183602 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.057190D+00 + MO Center= 3.3D-16, -1.0D-15, 1.1D-16, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.031687 1 Sb dyy 28 -0.629371 1 Sb dxx + 33 -0.402317 1 Sb dzz 25 -0.390235 1 Sb dyy + 22 0.238059 1 Sb dxx 32 -0.206408 1 Sb dyz + 27 0.152176 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.057190D+00 + MO Center= 4.6D-16, -2.3D-16, 1.3D-15, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.800360 1 Sb dzz 30 -0.705298 1 Sb dxz + 29 0.647025 1 Sb dxy 28 -0.609919 1 Sb dxx + 32 -0.547871 1 Sb dyz 27 -0.302736 1 Sb dzz + 24 0.266779 1 Sb dxz 23 -0.244737 1 Sb dxy + 22 0.230701 1 Sb dxx 26 0.207232 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.057190D+00 + MO Center= 8.4D-17, 1.7D-16, 1.6D-16, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.676308 1 Sb dxy 23 -0.634063 1 Sb dxy + 30 0.496120 1 Sb dxz 32 0.320416 1 Sb dyz + 33 -0.200302 1 Sb dzz 28 0.193377 1 Sb dxx + 24 -0.187657 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.057190D+00 + MO Center= -4.6D-16, -2.4D-16, -8.4D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.219586 1 Sb dxz 32 0.799265 1 Sb dyz + 28 -0.543486 1 Sb dxx 33 0.511899 1 Sb dzz + 24 -0.461308 1 Sb dxz 26 -0.302322 1 Sb dyz + 29 -0.266258 1 Sb dxy 22 0.205573 1 Sb dxx + 27 -0.193626 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.057190D+00 + MO Center= 3.0D-16, -4.9D-16, -3.4D-16, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.493211 1 Sb dyz 30 -1.034128 1 Sb dxz + 26 -0.564807 1 Sb dyz 24 0.391159 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-3.259985D-01 + MO Center= 1.0D-15, 1.1D-14, -3.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.737264 1 Sb s 6 0.503719 1 Sb s + 4 0.404659 1 Sb s 3 0.250922 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-6.420532D-02 + MO Center= 6.2D-16, -1.6D-15, 6.3D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.627720 1 Sb py 16 0.386400 1 Sb px + 14 -0.344073 1 Sb py 20 -0.333644 1 Sb py + 13 -0.211798 1 Sb px 19 -0.205378 1 Sb px + 11 0.159596 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-6.420532D-02 + MO Center= 8.7D-15, 8.0D-17, 3.8D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.570793 1 Sb px 18 0.414084 1 Sb pz + 13 -0.312869 1 Sb px 19 -0.303386 1 Sb px + 17 -0.257506 1 Sb py 15 -0.226972 1 Sb pz + 21 -0.220092 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-6.420532D-02 + MO Center= -2.5D-17, 5.2D-15, 3.5D-17, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.609813 1 Sb pz 15 -0.334258 1 Sb pz + 21 -0.324126 1 Sb pz 17 0.321305 1 Sb py + 16 -0.297438 1 Sb px 14 -0.176117 1 Sb py + 20 -0.170779 1 Sb py 13 0.163035 1 Sb px + 19 0.158094 1 Sb px 12 0.155043 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.369929D-01 + MO Center= -4.7D-14, -1.3D-12, -3.9D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.507047 1 Sb s 5 -1.817713 1 Sb s + 34 -1.466685 1 Sb dxx 37 -1.466685 1 Sb dyy + 39 -1.466685 1 Sb dzz 28 -0.591850 1 Sb dxx + 31 -0.591850 1 Sb dyy 33 -0.591850 1 Sb dzz + 4 -0.478480 1 Sb s 3 -0.352069 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.638636D-01 + MO Center= -1.1D-13, 1.3D-12, 4.6D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.232384 1 Sb py 17 1.210762 1 Sb py + 14 -0.436717 1 Sb py 21 0.436037 1 Sb pz + 18 0.428387 1 Sb pz 11 0.194203 1 Sb py + 15 -0.154517 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.638636D-01 + MO Center= -2.3D-15, 2.6D-14, -7.6D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.236510 1 Sb pz 18 1.214816 1 Sb pz + 15 -0.438180 1 Sb pz 20 -0.434687 1 Sb py + 17 -0.427061 1 Sb py 12 0.194853 1 Sb pz + 14 0.154039 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.638636D-01 + MO Center= 1.5D-13, 1.3D-14, 8.0D-16, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.306798 1 Sb px 16 1.283871 1 Sb px + 13 -0.463087 1 Sb px 10 0.205930 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.528098D-01 + MO Center= 2.0D-15, -8.4D-15, 3.9D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.030183 1 Sb dyy 39 -0.607609 1 Sb dzz + 34 -0.422574 1 Sb dxx 31 -0.364650 1 Sb dyy + 33 0.215073 1 Sb dzz 36 -0.165839 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.528098D-01 + MO Center= 4.7D-16, 2.7D-16, 1.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.327449 1 Sb dxz 34 -0.669530 1 Sb dxx + 39 0.526072 1 Sb dzz 30 -0.469872 1 Sb dxz + 28 0.236991 1 Sb dxx 33 -0.186212 1 Sb dzz + 24 0.162983 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.528098D-01 + MO Center= 3.8D-15, -2.3D-15, 9.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.636308 1 Sb dxy 29 -0.579198 1 Sb dxy + 36 -0.482108 1 Sb dxz 38 0.325167 1 Sb dyz + 34 -0.267651 1 Sb dxx 39 0.212300 1 Sb dzz + 23 0.200904 1 Sb dxy 30 0.170650 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.528098D-01 + MO Center= -1.2D-14, -3.5D-15, -8.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.092620 1 Sb dxz 39 -0.620853 1 Sb dzz + 34 0.616413 1 Sb dxx 35 0.603275 1 Sb dxy + 38 0.408120 1 Sb dyz 30 -0.386751 1 Sb dxz + 33 0.219761 1 Sb dzz 28 -0.218189 1 Sb dxx + 29 -0.213539 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.528098D-01 + MO Center= -6.6D-16, -4.8D-15, 1.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.726651 1 Sb dyz 32 -0.611177 1 Sb dyz + 35 -0.451484 1 Sb dxy 26 0.211996 1 Sb dyz + 36 -0.198336 1 Sb dxz 29 0.159810 1 Sb dxy + + Vector 37 Occ=0.000000D+00 E= 8.268290D-01 + MO Center= 1.1D-15, 1.5D-14, 4.2D-15, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.369511 1 Sb s 34 -2.515199 1 Sb dxx + 37 -2.515199 1 Sb dyy 39 -2.515199 1 Sb dzz + 28 -1.065264 1 Sb dxx 31 -1.065264 1 Sb dyy + 33 -1.065264 1 Sb dzz 5 0.976325 1 Sb s + 4 -0.587239 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 9 8 7 12 + overlap 1.000 1.000 0.947 0.729 0.748 1.000 0.892 0.814 0.729 0.658 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 13 10 11 15 17 16 18 19 21 + overlap 0.830 0.848 0.670 0.749 1.000 0.778 0.778 1.000 0.984 0.771 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 23 22 20 24 25 27 26 28 30 31 + overlap 0.804 0.707 0.683 0.998 0.906 0.997 0.908 0.996 0.883 0.932 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 32 33 33 34 36 37 38 39 + overlap 0.940 0.989 0.739 0.596 0.784 0.677 0.997 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7532 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 0.0 7.50E-4 1.00E-3 3.70E-4 3.73E-4 3.76E-4 5.37E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 7 7 7 1.6 1.6 1.6 1.6 1.6 1.6 0.23 0.0 0.0 0.0 +dft:xcrho 63 73 91 0.47 0.47 0.49 0.47 0.47 0.49 5.34E-3 0.0 0.0 0.0 +dft:tabcd 63 73 91 0.29 0.31 0.32 0.29 0.31 0.33 3.59E-3 0.0 0.0 0.0 +dft:ebf 63 73 91 6.70E-2 7.17E-2 7.70E-2 7.11E-2 7.50E-2 8.26E-2 9.08E-4 0.0 0.0 0.0 +dft:excf 63 73 91 2.90E-2 3.20E-2 3.70E-2 2.97E-2 3.18E-2 3.46E-2 3.80E-4 0.0 0.0 0.0 +dft:diag 15 15 15 4.00E-3 5.50E-3 6.00E-3 3.84E-3 3.85E-3 3.85E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 5.60E-5 5.95E-5 6.37E-5 9.09E-6 0.0 0.0 0.0 +dft:bld12 14 14 14 1.00E-3 1.00E-3 1.00E-3 2.25E-3 2.25E-3 2.26E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 7 7 7 5.00E-3 6.50E-3 7.00E-3 7.23E-3 7.23E-3 7.24E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 7 7 7 1.6 1.6 1.6 1.6 1.6 1.6 0.23 0.0 0.0 0.0 +dft:dgemm 106 106 106 3.00E-3 4.50E-3 5.00E-3 6.62E-3 6.74E-3 6.79E-3 6.40E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 1.00E-2 1.20E-2 1.30E-2 1.31E-2 1.31E-2 1.31E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.8 1.8 1.8 1.8 1.8 1.8 1.8 0.0 0.0 0.0 +dft:total 1 1 1 1.8 1.8 1.9 1.9 1.9 1.9 1.9 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.66D+02 + with a timing overhead of 9.32D-05s + + + Task times cpu: 1.9s wall: 1.9s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F T T F 0.000000 1.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-L Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 38.1 + Time prior to 1st pass: 38.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6311.6069057470 -6.31D+03 1.32D-02 3.42D-01 38.3 + 1.08D-02 3.41D-01 + d= 0,ls=0.0,diis 2 -6311.6181276357 -1.12D-02 3.49D-03 1.70D-03 38.5 + 8.57D-03 1.06D-03 + d= 0,ls=0.0,diis 3 -6311.6187853127 -6.58D-04 1.20D-03 4.39D-04 38.8 + 3.90D-03 5.47D-04 + d= 0,ls=0.0,diis 4 -6311.6190924433 -3.07D-04 7.69D-05 2.29D-07 39.0 + 2.00D-04 3.43D-07 + d= 0,ls=0.0,diis 5 -6311.6190928122 -3.69D-07 1.26D-05 3.38D-08 39.3 + 6.81D-05 8.88D-08 + d= 0,ls=0.0,diis 6 -6311.6190928522 -4.00D-08 4.83D-06 1.65D-09 39.5 + 1.35D-05 2.78D-09 + d= 0,ls=0.0,diis 7 -6311.6190928553 -3.09D-09 9.40D-07 3.11D-11 39.7 + 3.54D-06 4.09D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6311.619092855326 + One electron energy = -8691.557867369653 + Coulomb energy = 2542.454012015169 + Exchange-Corr. energy = -162.515237500842 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000082836 + + Total iterative time = 1.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.939488D+01 + MO Center= 4.1D-16, -5.4D-18, -1.1D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.819542 1 Sb dzz 24 -0.757438 1 Sb dxz + 22 -0.700563 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-5.232460D+00 + MO Center= 1.7D-15, 9.3D-16, 6.1D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.177713 1 Sb s 3 0.688650 1 Sb s + 2 -0.264469 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.756469D+00 + MO Center= 5.8D-16, 4.8D-16, -2.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.131155 1 Sb pz 12 -0.670180 1 Sb pz + 14 -0.269753 1 Sb py 9 -0.196417 1 Sb pz + 11 0.159822 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.756469D+00 + MO Center= 9.7D-16, 1.3D-16, -3.0D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.086536 1 Sb py 11 -0.643744 1 Sb py + 13 -0.318572 1 Sb px 15 0.296670 1 Sb pz + 8 -0.188669 1 Sb py 10 0.188745 1 Sb px + 12 -0.175769 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.756469D+00 + MO Center= -5.6D-16, 1.1D-16, 2.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.118388 1 Sb px 10 -0.662615 1 Sb px + 14 0.341664 1 Sb py 11 -0.202427 1 Sb py + 7 -0.194200 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.299303D+00 + MO Center= 4.0D-16, -2.0D-15, -9.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.037974 1 Sb dyy 28 -0.568319 1 Sb dxx + 33 -0.469654 1 Sb dzz 25 -0.384162 1 Sb dyy + 29 0.350732 1 Sb dxy 22 0.210340 1 Sb dxx + 27 0.173823 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.299303D+00 + MO Center= -7.5D-16, 4.7D-17, 1.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.949577 1 Sb dzz 28 0.875319 1 Sb dxx + 27 0.351446 1 Sb dzz 22 -0.323963 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.299303D+00 + MO Center= -6.9D-17, 2.7D-17, -3.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.810206 1 Sb dxz 24 -0.669972 1 Sb dxz + 29 -0.230420 1 Sb dxy 32 0.197845 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.299303D+00 + MO Center= -5.2D-16, -5.2D-16, -5.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.778997 1 Sb dxy 23 -0.658421 1 Sb dxy + 30 0.237474 1 Sb dxz 31 -0.195017 1 Sb dyy + 28 0.183207 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.299303D+00 + MO Center= -7.2D-17, 3.5D-16, -7.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.822397 1 Sb dyz 26 -0.674484 1 Sb dyz + 30 -0.188061 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-4.518658D-01 + MO Center= 2.9D-14, 1.6D-14, 1.2D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.635607 1 Sb s 4 0.500039 1 Sb s + 6 0.405687 1 Sb s 3 0.227650 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.865584D-01 + MO Center= 1.5D-14, -5.3D-15, 8.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.824461 1 Sb py 14 -0.414968 1 Sb py + 20 -0.252706 1 Sb py 18 0.209257 1 Sb pz + 16 -0.201177 1 Sb px 11 0.187466 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-1.865584D-01 + MO Center= 9.6D-15, 6.4D-15, -3.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.848632 1 Sb pz 15 -0.427134 1 Sb pz + 21 -0.260115 1 Sb pz 17 -0.201897 1 Sb py + 12 0.192962 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-1.865584D-01 + MO Center= -1.4D-14, -4.5D-16, 1.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.848803 1 Sb px 13 -0.427220 1 Sb px + 19 -0.260167 1 Sb px 17 0.208562 1 Sb py + 10 0.193001 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.113712D-01 + MO Center= 2.5D-13, 2.6D-13, 8.1D-14, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.886377 1 Sb s 5 -1.932791 1 Sb s + 34 -1.185372 1 Sb dxx 37 -1.185372 1 Sb dyy + 39 -1.185372 1 Sb dzz 28 -0.463214 1 Sb dxx + 31 -0.463214 1 Sb dyy 33 -0.463214 1 Sb dzz + 4 -0.395520 1 Sb s 3 -0.345085 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.522385D-01 + MO Center= -1.1D-13, -3.0D-13, -1.5D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.272645 1 Sb py 17 1.143846 1 Sb py + 19 0.429211 1 Sb px 14 -0.387791 1 Sb py + 16 0.385772 1 Sb px 11 0.167934 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.522385D-01 + MO Center= -3.8D-15, 2.8D-15, -7.4D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.341858 1 Sb pz 18 1.206055 1 Sb pz + 15 -0.408882 1 Sb pz 12 0.177067 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.522385D-01 + MO Center= -1.5D-13, 5.3D-14, 5.4D-15, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.273188 1 Sb px 16 1.144335 1 Sb px + 20 -0.427029 1 Sb py 13 -0.387957 1 Sb px + 17 -0.383811 1 Sb py 10 0.168005 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.251505D-01 + MO Center= -7.4D-15, -4.6D-15, -5.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.038190 1 Sb dzz 34 -0.537654 1 Sb dxx + 37 -0.500536 1 Sb dyy 33 -0.341999 1 Sb dzz + 28 0.177113 1 Sb dxx 31 0.164886 1 Sb dyy + 35 0.158406 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 2.251505D-01 + MO Center= -9.4D-15, -1.3D-14, -2.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.909796 1 Sb dyy 34 0.874460 1 Sb dxx + 31 0.299703 1 Sb dyy 28 -0.288063 1 Sb dxx + 35 -0.269824 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.251505D-01 + MO Center= -1.0D-14, -5.5D-15, -2.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.688854 1 Sb dxy 29 -0.556339 1 Sb dxy + 38 0.531241 1 Sb dyz 23 0.188035 1 Sb dxy + 34 0.179276 1 Sb dxx 32 -0.175000 1 Sb dyz + 36 -0.173994 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 2.251505D-01 + MO Center= 1.3D-16, -2.3D-15, 2.6D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.703639 1 Sb dyz 32 -0.561210 1 Sb dyz + 35 -0.549815 1 Sb dxy 36 -0.231108 1 Sb dxz + 26 0.189681 1 Sb dyz 29 0.181119 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.251505D-01 + MO Center= -9.0D-15, -1.8D-15, -9.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.782541 1 Sb dxz 30 -0.587202 1 Sb dxz + 38 0.272692 1 Sb dyz 24 0.198466 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 7.801189D-01 + MO Center= 1.7D-15, -1.8D-15, 9.3D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.883461 1 Sb s 34 -2.623517 1 Sb dxx + 37 -2.623517 1 Sb dyy 39 -2.623517 1 Sb dzz + 28 -1.029628 1 Sb dxx 31 -1.029628 1 Sb dyy + 33 -1.029628 1 Sb dzz 5 0.715528 1 Sb s + 4 -0.469053 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.939224D+01 + MO Center= 4.2D-16, -2.4D-16, 7.4D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 -0.814975 1 Sb dzz 22 0.756482 1 Sb dxx + 23 -0.660527 1 Sb dxy 26 -0.158340 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.226543D+00 + MO Center= 1.9D-15, 9.1D-16, 7.5D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.157917 1 Sb s 3 0.687157 1 Sb s + 2 -0.264262 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.750308D+00 + MO Center= 5.9D-16, 5.3D-16, -8.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.144282 1 Sb pz 12 -0.677586 1 Sb pz + 13 0.248391 1 Sb px 9 -0.198562 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.750308D+00 + MO Center= 7.4D-16, -5.2D-16, 3.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170876 1 Sb py 11 -0.693334 1 Sb py + 8 -0.203177 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.750308D+00 + MO Center= -4.9D-16, 4.7D-16, 6.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.145754 1 Sb px 10 -0.678458 1 Sb px + 15 -0.249330 1 Sb pz 7 -0.198817 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.286782D+00 + MO Center= -7.2D-16, 7.3D-17, -4.6D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.688022 1 Sb dxz 24 -0.624372 1 Sb dxz + 28 0.384794 1 Sb dxx 31 -0.294411 1 Sb dyy + 29 0.252290 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.286782D+00 + MO Center= -9.3D-16, -2.6D-16, 1.8D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.991091 1 Sb dxx 30 -0.647172 1 Sb dxz + 33 -0.500800 1 Sb dzz 31 -0.490291 1 Sb dyy + 22 -0.366589 1 Sb dxx 24 0.239378 1 Sb dxz + 27 0.185238 1 Sb dzz 25 0.181351 1 Sb dyy + 29 -0.173910 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.286782D+00 + MO Center= 6.3D-18, -2.7D-16, -1.2D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.935086 1 Sb dzz 31 0.898136 1 Sb dyy + 27 0.345873 1 Sb dzz 25 -0.332206 1 Sb dyy + 30 0.194279 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.286782D+00 + MO Center= -3.9D-16, -3.6D-16, 6.9D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.815674 1 Sb dxy 23 -0.671588 1 Sb dxy + 30 -0.302074 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.286782D+00 + MO Center= -4.4D-17, -2.5D-16, -3.2D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.838923 1 Sb dyz 26 -0.680188 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-3.205725D-01 + MO Center= 2.5D-14, 1.9D-14, 1.1D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.670366 1 Sb s 4 0.556493 1 Sb s + 6 0.399523 1 Sb s 3 0.239881 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-6.762000D-02 + MO Center= -5.5D-15, 5.3D-15, -1.2D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.515990 1 Sb py 20 -0.366797 1 Sb py + 18 -0.329432 1 Sb pz 14 -0.281221 1 Sb py + 16 0.276308 1 Sb px 21 0.234180 1 Sb pz + 19 -0.196416 1 Sb px 15 0.179544 1 Sb pz + 13 -0.150591 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-6.762000D-02 + MO Center= 1.6D-14, -6.3D-15, -5.0D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.428873 1 Sb py 16 -0.367428 1 Sb px + 18 0.363569 1 Sb pz 20 -0.304869 1 Sb py + 19 0.261190 1 Sb px 21 -0.258446 1 Sb pz + 14 -0.233741 1 Sb py 13 0.200252 1 Sb px + 15 -0.198149 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-6.762000D-02 + MO Center= -2.6D-14, 3.1D-15, -2.5D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.489661 1 Sb px 18 0.458705 1 Sb pz + 19 -0.348080 1 Sb px 21 -0.326075 1 Sb pz + 13 -0.266871 1 Sb px 15 -0.249999 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 9.408842D-02 + MO Center= -9.2D-14, -5.5D-13, -1.8D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.807030 1 Sb s 5 -1.712802 1 Sb s + 34 -1.611961 1 Sb dxx 37 -1.611961 1 Sb dyy + 39 -1.611961 1 Sb dzz 28 -0.703050 1 Sb dxx + 31 -0.703050 1 Sb dyy 33 -0.703050 1 Sb dzz + 4 -0.600474 1 Sb s 3 -0.344745 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.286555D-01 + MO Center= -3.7D-14, 5.3D-13, -6.7D-15, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.328329 1 Sb py 20 1.281853 1 Sb py + 14 -0.470461 1 Sb py 11 0.204617 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.286555D-01 + MO Center= 1.1D-13, 8.7D-15, -1.1D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.322769 1 Sb px 19 1.276488 1 Sb px + 13 -0.468492 1 Sb px 10 0.203761 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.286555D-01 + MO Center= 2.0D-14, 3.3D-15, 2.2D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.325430 1 Sb pz 21 1.279056 1 Sb pz + 15 -0.469434 1 Sb pz 12 0.204170 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 3.264689D-01 + MO Center= 2.0D-15, 1.1D-14, 7.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.003169 1 Sb dzz 37 -0.746560 1 Sb dyy + 33 -0.314180 1 Sb dzz 34 -0.256609 1 Sb dxx + 31 0.233813 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 3.264689D-01 + MO Center= 3.5D-15, -1.8D-14, 3.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.005452 1 Sb dxx 37 -0.724961 1 Sb dyy + 28 -0.314895 1 Sb dxx 39 -0.280491 1 Sb dzz + 31 0.227049 1 Sb dyy + + Vector 34 Occ=0.000000D+00 E= 3.264689D-01 + MO Center= -7.7D-15, -1.3D-15, -3.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.691834 1 Sb dxz 35 0.618072 1 Sb dxy + 30 -0.529861 1 Sb dxz 29 -0.193572 1 Sb dxy + 24 0.178195 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.264689D-01 + MO Center= -6.4D-15, -3.3D-15, 1.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.691844 1 Sb dxy 36 -0.612159 1 Sb dxz + 29 -0.529864 1 Sb dxy 30 0.191721 1 Sb dxz + 23 0.178196 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.264689D-01 + MO Center= -2.9D-16, -5.3D-15, -2.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.802227 1 Sb dyz 32 -0.564435 1 Sb dyz + 26 0.189822 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 7.529823D-01 + MO Center= -1.1D-15, -4.3D-15, -1.3D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.053515 1 Sb s 34 -2.417888 1 Sb dxx + 37 -2.417888 1 Sb dyy 39 -2.417888 1 Sb dzz + 5 1.019542 1 Sb s 28 -0.976967 1 Sb dxx + 31 -0.976967 1 Sb dyy 33 -0.976967 1 Sb dzz + 4 -0.472037 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 8 9 12 + overlap 1.000 1.000 0.960 0.929 0.963 1.000 0.813 0.771 0.947 0.691 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 10 14 15 16 17 18 21 20 + overlap 0.852 0.595 0.770 0.778 1.000 0.980 0.934 0.940 0.799 0.784 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 22 23 24 26 27 27 28 29 31 + overlap 0.878 0.940 0.987 0.999 0.847 0.690 0.705 0.987 0.912 0.983 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 33 35 36 34 37 38 39 + overlap 0.913 0.953 0.946 0.916 0.923 0.933 0.987 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7524 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 0.0 7.50E-4 1.00E-3 3.53E-4 3.62E-4 3.66E-4 5.23E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 7 7 7 1.6 1.6 1.6 1.6 1.6 1.6 0.23 0.0 0.0 0.0 +dft:xcrho 63 73 91 0.46 0.47 0.49 0.47 0.47 0.49 5.37E-3 0.0 0.0 0.0 +dft:tabcd 62 73 91 0.29 0.31 0.32 0.30 0.31 0.33 3.59E-3 0.0 0.0 0.0 +dft:ebf 63 73 91 7.10E-2 7.45E-2 8.30E-2 7.15E-2 7.50E-2 8.29E-2 9.11E-4 0.0 0.0 0.0 +dft:excf 62 73 91 3.10E-2 3.25E-2 3.50E-2 2.97E-2 3.18E-2 3.47E-2 3.81E-4 0.0 0.0 0.0 +dft:diag 15 15 15 9.99E-4 1.50E-3 2.00E-3 3.83E-3 3.83E-3 3.83E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 5.44E-5 5.86E-5 6.32E-5 9.03E-6 0.0 0.0 0.0 +dft:bld12 14 14 14 2.00E-3 4.00E-3 5.00E-3 2.28E-3 2.28E-3 2.28E-3 1.63E-4 0.0 0.0 0.0 +dft:diis 7 7 7 3.00E-3 5.75E-3 7.00E-3 7.22E-3 7.22E-3 7.23E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 7 7 7 1.6 1.6 1.6 1.6 1.6 1.6 0.23 0.0 0.0 0.0 +dft:dgemm 106 106 106 8.00E-3 9.75E-3 1.10E-2 6.68E-3 6.80E-3 6.85E-3 6.46E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 1.02E-2 1.30E-2 1.25E-2 1.25E-2 1.25E-2 1.25E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.8 1.8 1.8 1.8 1.8 1.8 1.8 0.0 0.0 0.0 +dft:total 1 1 1 1.8 1.8 1.9 1.9 1.9 1.9 1.9 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.66D+02 + with a timing overhead of 1.86D-04s + + + Task times cpu: 1.9s wall: 1.9s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.540000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F T T F 0.000000 1.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 39.9 + Time prior to 1st pass: 39.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6312.1757572142 -6.31D+03 1.24D-02 2.14D+00 40.2 + 6.89D-03 2.13D+00 + d= 0,ls=0.0,diis 2 -6312.1931383753 -1.74D-02 1.44D-03 9.37D-04 40.4 + 2.86D-03 6.16D-04 + d= 0,ls=0.0,diis 3 -6312.1936876845 -5.49D-04 6.58D-04 6.32D-05 40.6 + 5.70D-04 5.46D-05 + d= 0,ls=0.0,diis 4 -6312.1937331463 -4.55D-05 1.53D-04 3.32D-06 40.9 + 3.67D-04 4.01D-06 + d= 0,ls=0.0,diis 5 -6312.1937379524 -4.81D-06 2.51D-05 3.14D-08 41.1 + 5.64D-05 4.42D-08 + d= 0,ls=0.0,diis 6 -6312.1937380232 -7.08D-08 1.93D-06 1.55D-10 41.3 + 1.30D-06 6.76D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6312.193738023210 + One electron energy = -8691.140287701499 + Coulomb energy = 2541.995717387836 + Exchange-Corr. energy = -163.049167709547 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000076443 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.005333D+01 + MO Center= 1.5D-17, 1.1D-16, 3.7D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 -0.767549 1 Sb dzz 25 0.748605 1 Sb dyy + 26 0.624552 1 Sb dyz 24 -0.373555 1 Sb dxz + 23 -0.364867 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.486268D+00 + MO Center= -3.1D-16, -7.3D-16, 5.9D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.172610 1 Sb s 3 0.701610 1 Sb s + 2 -0.263417 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.013386D+00 + MO Center= -3.5D-16, -4.2D-16, 1.7D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.169265 1 Sb pz 12 -0.692531 1 Sb pz + 9 -0.202861 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.013386D+00 + MO Center= -9.5D-16, 1.1D-15, -8.9D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.839045 1 Sb px 14 0.814362 1 Sb py + 10 -0.496949 1 Sb px 11 -0.482330 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.013386D+00 + MO Center= 1.8D-16, 2.7D-16, 1.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.839092 1 Sb py 13 0.814391 1 Sb px + 11 0.496977 1 Sb py 10 -0.482347 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.483199D+00 + MO Center= 5.9D-16, -9.1D-16, -1.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.927802 1 Sb dyy 28 0.900966 1 Sb dxx + 25 0.340375 1 Sb dyy 22 -0.330530 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.483199D+00 + MO Center= 3.0D-15, -1.9D-15, 1.2D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.317274 1 Sb dxy 30 -1.215989 1 Sb dxz + 23 -0.483258 1 Sb dxy 24 0.446100 1 Sb dxz + 33 0.200080 1 Sb dzz 32 -0.170729 1 Sb dyz + 28 -0.158034 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.483199D+00 + MO Center= 6.0D-16, 1.3D-15, -2.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.171928 1 Sb dyz 29 1.032373 1 Sb dxy + 30 0.802450 1 Sb dxz 26 -0.429936 1 Sb dyz + 23 -0.378739 1 Sb dxy 33 -0.312280 1 Sb dzz + 24 -0.294388 1 Sb dxz 31 0.170697 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.483199D+00 + MO Center= 6.8D-16, -5.1D-16, 4.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.325705 1 Sb dyz 30 -1.012828 1 Sb dxz + 29 -0.756598 1 Sb dxy 26 -0.486351 1 Sb dyz + 24 0.371568 1 Sb dxz 23 0.277567 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.483199D+00 + MO Center= 7.7D-17, 4.8D-17, -2.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.992837 1 Sb dzz 28 -0.516524 1 Sb dxx + 31 -0.476312 1 Sb dyy 30 0.461081 1 Sb dxz + 32 0.452055 1 Sb dyz 27 -0.364234 1 Sb dzz + 22 0.189493 1 Sb dxx 25 0.174741 1 Sb dyy + 24 -0.169153 1 Sb dxz 26 -0.165842 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-5.727185D-01 + MO Center= -1.1D-15, -9.4D-15, 3.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.649328 1 Sb s 4 0.482439 1 Sb s + 6 0.421715 1 Sb s 3 0.235053 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.641361D-01 + MO Center= 7.2D-15, 8.8D-15, 2.3D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.633696 1 Sb px 18 0.613924 1 Sb pz + 13 -0.319248 1 Sb px 15 -0.309287 1 Sb pz + 19 -0.184591 1 Sb px 21 -0.178831 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.641361D-01 + MO Center= 2.6D-15, -1.0D-14, -7.1D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.538638 1 Sb pz 17 0.505170 1 Sb py + 16 -0.485052 1 Sb px 15 -0.271359 1 Sb pz + 14 -0.254498 1 Sb py 13 0.244363 1 Sb px + 21 -0.156901 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-2.641361D-01 + MO Center= -4.2D-15, 1.1D-14, -8.5D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.723379 1 Sb py 16 0.379151 1 Sb px + 14 -0.364429 1 Sb py 18 -0.337000 1 Sb pz + 20 -0.210715 1 Sb py 13 -0.191011 1 Sb px + 15 0.169776 1 Sb pz 11 0.164768 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.348433D-01 + MO Center= -3.9D-13, -3.6D-13, 2.3D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.168752 1 Sb s 5 -1.884371 1 Sb s + 34 -1.313519 1 Sb dxx 37 -1.313519 1 Sb dyy + 39 -1.313519 1 Sb dzz 28 -0.525495 1 Sb dxx + 31 -0.525495 1 Sb dyy 33 -0.525495 1 Sb dzz + 4 -0.442764 1 Sb s 3 -0.350039 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.673077D-01 + MO Center= 2.0D-13, -7.5D-14, -3.9D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.218918 1 Sb px 16 1.087641 1 Sb px + 20 -0.499052 1 Sb py 17 -0.445305 1 Sb py + 13 -0.368872 1 Sb px 21 -0.278126 1 Sb pz + 18 -0.248172 1 Sb pz 10 0.159849 1 Sb px + 14 0.151025 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.673077D-01 + MO Center= 1.9D-15, 1.4D-14, -5.9D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.295986 1 Sb pz 18 1.156409 1 Sb pz + 15 -0.392195 1 Sb pz 20 -0.325983 1 Sb py + 17 -0.290875 1 Sb py 12 0.169956 1 Sb pz + 19 0.162246 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.673077D-01 + MO Center= 1.3D-13, 4.2D-13, 7.9D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.207000 1 Sb py 17 1.077007 1 Sb py + 19 0.547799 1 Sb px 16 0.488801 1 Sb px + 14 -0.365266 1 Sb py 21 0.235021 1 Sb pz + 18 0.209709 1 Sb pz 13 -0.165776 1 Sb px + 11 0.158286 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.774606D-01 + MO Center= 1.8D-14, -5.0D-15, 5.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.593107 1 Sb dxy 36 -0.673662 1 Sb dxz + 29 -0.519789 1 Sb dxy 38 0.519454 1 Sb dyz + 30 0.219798 1 Sb dxz 23 0.174290 1 Sb dxy + 32 -0.169484 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 2.774606D-01 + MO Center= -2.1D-16, 3.9D-16, 3.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.606038 1 Sb dyz 36 0.805461 1 Sb dxz + 32 -0.524008 1 Sb dyz 30 -0.262801 1 Sb dxz + 35 -0.183073 1 Sb dxy 26 0.175705 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 2.774606D-01 + MO Center= 1.9D-14, 2.2D-14, -8.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.469372 1 Sb dxz 35 0.830744 1 Sb dxy + 38 -0.642224 1 Sb dyz 30 -0.479418 1 Sb dxz + 29 -0.271050 1 Sb dxy 32 0.209541 1 Sb dyz + 24 0.160753 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 2.774606D-01 + MO Center= 2.0D-16, 6.9D-15, -2.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.983308 1 Sb dzz 37 -0.792052 1 Sb dyy + 33 -0.320828 1 Sb dzz 31 0.258426 1 Sb dyy + 34 -0.191256 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 2.774606D-01 + MO Center= 6.3D-15, -2.0D-14, 6.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.025005 1 Sb dxx 37 -0.678135 1 Sb dyy + 39 -0.346870 1 Sb dzz 28 -0.334432 1 Sb dxx + 31 0.221258 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.941920D-01 + MO Center= 8.7D-16, 1.8D-15, -7.2D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.697079 1 Sb s 34 -2.596586 1 Sb dxx + 37 -2.596586 1 Sb dyy 39 -2.596586 1 Sb dzz + 28 -1.095113 1 Sb dxx 31 -1.095113 1 Sb dyy + 33 -1.095113 1 Sb dzz 5 0.878625 1 Sb s + 4 -0.603113 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.005070D+01 + MO Center= 1.6D-17, -3.2D-16, -3.3D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.895212 1 Sb dyy 27 -0.726370 1 Sb dzz + 24 0.413460 1 Sb dxz 26 0.265444 1 Sb dyz + 22 -0.168842 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-5.477872D+00 + MO Center= -1.6D-16, -6.3D-16, -9.7D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.158519 1 Sb s 3 0.701122 1 Sb s + 2 -0.263388 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.003210D+00 + MO Center= 5.9D-17, -3.1D-19, 3.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.115815 1 Sb py 11 -0.660589 1 Sb py + 15 0.331399 1 Sb pz 12 -0.196196 1 Sb pz + 8 -0.193494 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.003210D+00 + MO Center= 2.0D-16, -3.9D-16, 5.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.122587 1 Sb pz 12 -0.664598 1 Sb pz + 14 -0.334968 1 Sb py 11 0.198309 1 Sb py + 9 -0.194669 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-4.003210D+00 + MO Center= -3.4D-16, -2.8D-16, -2.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.163915 1 Sb px 10 -0.689065 1 Sb px + 7 -0.201835 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.469216D+00 + MO Center= -4.3D-17, 5.3D-16, -2.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.030375 1 Sb dxx 31 -0.713336 1 Sb dyy + 22 -0.377762 1 Sb dxx 33 -0.317039 1 Sb dzz + 25 0.261528 1 Sb dyy 29 0.225614 1 Sb dxy + 30 -0.150688 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.469216D+00 + MO Center= 1.5D-16, -6.5D-18, -1.8D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.820948 1 Sb dxy 23 -0.667607 1 Sb dxy + 30 0.190679 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.469216D+00 + MO Center= 4.3D-17, 1.8D-16, -1.0D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.889805 1 Sb dzz 30 0.769827 1 Sb dxz + 31 -0.731267 1 Sb dyy 27 -0.326226 1 Sb dzz + 32 -0.314547 1 Sb dyz 24 -0.282239 1 Sb dxz + 25 0.268102 1 Sb dyy 28 -0.158538 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.469216D+00 + MO Center= -7.6D-17, -2.0D-16, 4.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.652328 1 Sb dxz 24 -0.605786 1 Sb dxz + 33 -0.468055 1 Sb dzz 31 0.281519 1 Sb dyy + 28 0.186536 1 Sb dxx 27 0.171601 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.469216D+00 + MO Center= 3.4D-17, 3.2D-16, -1.8D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.816068 1 Sb dyz 26 -0.665818 1 Sb dyz + 30 0.184203 1 Sb dxz 33 0.150760 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.874593D-01 + MO Center= -3.4D-15, -1.2D-14, 2.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.580086 1 Sb s 4 0.557502 1 Sb s + 5 0.545606 1 Sb s 3 0.229198 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-2.776743D-02 + MO Center= -6.9D-15, -3.9D-14, 7.3D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.504179 1 Sb py 17 0.461354 1 Sb py + 19 0.306627 1 Sb px 16 -0.280582 1 Sb px + 14 -0.272678 1 Sb py 13 0.165835 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-2.776743D-02 + MO Center= -2.3D-15, -5.5D-15, 1.7D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.459140 1 Sb pz 18 0.420141 1 Sb pz + 19 0.288126 1 Sb px 16 -0.263653 1 Sb px + 15 -0.248320 1 Sb pz 20 0.245732 1 Sb py + 17 -0.224860 1 Sb py 13 0.155829 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-2.776743D-02 + MO Center= 3.3D-15, -1.0D-14, 4.2D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.420920 1 Sb px 16 0.385167 1 Sb px + 21 -0.370685 1 Sb pz 18 0.339199 1 Sb pz + 13 -0.227649 1 Sb px 15 -0.200480 1 Sb pz + 20 -0.199071 1 Sb py 17 0.182162 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.632413D-01 + MO Center= 8.9D-14, 3.9D-14, 2.3D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.405469 1 Sb s 5 -1.843504 1 Sb s + 34 -1.432618 1 Sb dxx 37 -1.432618 1 Sb dyy + 39 -1.432618 1 Sb dzz 28 -0.597181 1 Sb dxx + 31 -0.597181 1 Sb dyy 33 -0.597181 1 Sb dzz + 4 -0.528933 1 Sb s 3 -0.359253 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.200527D-01 + MO Center= -5.4D-14, 2.7D-14, 2.5D-15, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.228715 1 Sb px 19 1.092819 1 Sb px + 17 -0.642519 1 Sb py 20 -0.571456 1 Sb py + 13 -0.447166 1 Sb px 14 0.233832 1 Sb py + 10 0.195257 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.200527D-01 + MO Center= -3.5D-15, -3.4D-15, -3.7D-14, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.378324 1 Sb pz 21 1.225881 1 Sb pz + 15 -0.501613 1 Sb pz 12 0.219032 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.200527D-01 + MO Center= -3.4D-14, -5.8D-14, 4.4D-15, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.226060 1 Sb py 20 1.090457 1 Sb py + 16 0.633105 1 Sb px 19 0.563084 1 Sb px + 14 -0.446200 1 Sb py 13 -0.230406 1 Sb px + 11 0.194835 1 Sb py 18 -0.150971 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 3.733603D-01 + MO Center= -3.1D-15, 1.5D-14, -4.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.670418 1 Sb dxy 36 -0.608188 1 Sb dxz + 29 -0.513144 1 Sb dxy 38 -0.321009 1 Sb dyz + 30 0.186832 1 Sb dxz 23 0.171019 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 3.733603D-01 + MO Center= -4.7D-15, 3.0D-15, 7.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.691292 1 Sb dxz 35 0.630196 1 Sb dxy + 30 -0.519556 1 Sb dxz 29 -0.193593 1 Sb dxy + 24 0.173156 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.733603D-01 + MO Center= -2.4D-15, 1.0D-14, -1.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.776110 1 Sb dyz 32 -0.545612 1 Sb dyz + 35 0.275305 1 Sb dxy 26 0.181840 1 Sb dyz + 36 -0.181313 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.733603D-01 + MO Center= -8.8D-16, 1.4D-14, -3.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.960225 1 Sb dzz 37 -0.832653 1 Sb dyy + 33 -0.294976 1 Sb dzz 31 0.255787 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 3.733603D-01 + MO Center= 2.4D-14, 2.2D-14, 2.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.035118 1 Sb dxx 37 -0.628039 1 Sb dyy + 39 -0.407079 1 Sb dzz 28 -0.317983 1 Sb dxx + 31 0.192931 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 8.348541D-01 + MO Center= 3.4D-16, 2.7D-16, -2.4D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.464314 1 Sb s 34 -2.534587 1 Sb dxx + 37 -2.534587 1 Sb dyy 39 -2.534587 1 Sb dzz + 28 -1.061397 1 Sb dxx 31 -1.061397 1 Sb dyy + 33 -1.061397 1 Sb dzz 5 0.947928 1 Sb s + 4 -0.567229 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 4 5 6 8 9 7 12 + overlap 1.000 1.000 0.675 0.736 0.822 1.000 0.674 0.695 0.813 0.664 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 12 14 15 17 16 18 19 22 + overlap 0.908 0.951 0.681 0.821 1.000 0.957 0.742 0.768 0.940 0.721 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 23 23 21 24 27 25 26 28 29 30 + overlap 0.659 0.623 0.835 0.999 0.892 0.818 0.812 0.999 0.950 0.917 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 34 33 35 36 37 38 39 + overlap 0.926 0.890 0.814 0.907 0.998 0.998 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7529 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 3.15E-4 3.17E-4 3.19E-4 5.31E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:xcrho 54 63 84 0.40 0.40 0.42 0.40 0.41 0.42 4.98E-3 0.0 0.0 0.0 +dft:tabcd 53 62 84 0.25 0.27 0.28 0.25 0.27 0.28 3.34E-3 0.0 0.0 0.0 +dft:ebf 54 63 84 5.80E-2 6.65E-2 7.30E-2 6.13E-2 6.45E-2 7.14E-2 8.50E-4 0.0 0.0 0.0 +dft:excf 53 62 84 1.40E-2 1.65E-2 2.00E-2 1.48E-2 1.59E-2 1.74E-2 2.07E-4 0.0 0.0 0.0 +dft:diag 13 13 13 4.00E-3 4.00E-3 4.00E-3 3.34E-3 3.34E-3 3.35E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.70E-5 5.06E-5 5.34E-5 8.90E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.92E-3 1.92E-3 1.92E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 4.50E-3 5.00E-3 6.13E-3 6.13E-3 6.14E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.75E-3 4.00E-3 5.67E-3 5.78E-3 5.82E-3 6.39E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.02E-2 1.20E-2 1.28E-2 1.29E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 4.00D-05s + + + Task times cpu: 1.6s wall: 1.6s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F T T F 0.000000 1.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-HF Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 41.6 + Time prior to 1st pass: 41.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6148.8274991551 -6.15D+03 1.90D-01 1.11D+02 41.8 + 2.21D-01 1.12D+02 + d= 0,ls=0.0,diis 2 -6145.3659291274 3.46D+00 2.20D-01 2.12D+01 42.0 + 2.32D-01 2.00D+01 + d= 0,ls=0.0,diis 3 -6147.8932328499 -2.53D+00 1.64D-01 3.16D+00 42.3 + 1.17D-01 3.85D+00 + d= 0,ls=0.0,diis 4 -6149.4776989086 -1.58D+00 8.36D-02 1.24D+00 42.5 + 3.21D-02 1.23D+00 + d= 0,ls=0.0,diis 5 -6149.8688200349 -3.91D-01 3.30D-02 6.18D-02 42.7 + 3.60D-02 1.30D-02 + Resetting Diis + d= 0,ls=0.0,diis 6 -6149.9129134312 -4.41D-02 7.85D-03 1.14D-02 43.0 + 1.65D-02 6.76D-03 + d= 0,ls=0.0,diis 7 -6149.9206599811 -7.75D-03 4.00D-03 4.91D-04 43.2 + 2.76D-03 2.36D-04 + d= 0,ls=0.0,diis 8 -6149.9201773013 4.83D-04 2.29D-03 1.74D-03 43.4 + 2.42D-03 1.10D-03 + d= 0,ls=0.0,diis 9 -6149.9210322751 -8.55D-04 3.95D-04 9.79D-06 43.7 + 1.14D-03 4.72D-06 + d= 0,ls=0.0,diis 10 -6149.9210428562 -1.06D-05 3.78D-05 1.30D-07 43.9 + 8.86D-05 5.46D-08 + d= 0,ls=0.0,diis 11 -6149.9210429253 -6.91D-08 1.23D-05 1.67D-08 44.1 + 4.60D-05 1.25D-08 + d= 0,ls=0.0,diis 12 -6149.9210429421 -1.68D-08 1.40D-06 1.89D-10 44.4 + 5.85D-06 2.47D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6149.921042942115 + One electron energy = -8635.815138157996 + Coulomb energy = 2485.778636465046 + Exchange-Corr. energy = 0.115458750835 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000441398 + + Total iterative time = 2.8s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.628086D+01 + MO Center= -1.8D-16, 6.2D-16, -7.3D-17, r^2= 3.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.539107 1 Sb dyz 23 0.603652 1 Sb dxy + 22 -0.185433 1 Sb dxx 25 0.172386 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-3.779654D+00 + MO Center= 1.5D-16, -2.4D-15, 1.8D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.791981 1 Sb s 4 0.646005 1 Sb s + 28 -0.262384 1 Sb dxx 31 -0.262384 1 Sb dyy + 33 -0.262384 1 Sb dzz 2 -0.247658 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-2.559530D+00 + MO Center= 7.3D-16, -8.4D-16, -8.9D-16, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.075121 1 Sb pz 12 -0.681225 1 Sb pz + 13 -0.312075 1 Sb px 9 -0.208864 1 Sb pz + 10 0.197739 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-2.559530D+00 + MO Center= 9.7D-16, 7.6D-17, 5.7D-16, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.984093 1 Sb py 11 -0.623547 1 Sb py + 13 0.497650 1 Sb px 10 -0.315324 1 Sb px + 15 0.203243 1 Sb pz 8 -0.191180 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-2.559530D+00 + MO Center= -1.3D-15, -4.1D-17, 1.2D-16, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.955173 1 Sb px 10 -0.605223 1 Sb px + 14 -0.533702 1 Sb py 11 0.338167 1 Sb py + 15 0.245374 1 Sb pz 7 -0.185562 1 Sb px + 12 -0.155476 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-5.650719D-01 + MO Center= 2.9D-15, -3.3D-15, 3.7D-15, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.368134 1 Sb dxz 29 -0.711360 1 Sb dxy + 24 -0.550209 1 Sb dxz 32 -0.540466 1 Sb dyz + 28 0.333432 1 Sb dxx 23 0.286081 1 Sb dxy + 36 0.228827 1 Sb dxz 26 0.217354 1 Sb dyz + 31 -0.218339 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-5.650719D-01 + MO Center= 9.5D-16, 3.1D-16, -3.1D-17, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.324108 1 Sb dxy 28 0.568260 1 Sb dxx + 23 -0.532503 1 Sb dxy 31 -0.513207 1 Sb dyy + 32 -0.250484 1 Sb dyz 22 -0.228532 1 Sb dxx + 35 0.221463 1 Sb dxy 25 0.206391 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-5.650719D-01 + MO Center= 5.0D-16, -4.0D-16, 4.6D-17, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.762597 1 Sb dxy 28 0.734675 1 Sb dxx + 30 -0.716373 1 Sb dxz 32 0.547709 1 Sb dyz + 33 -0.373445 1 Sb dzz 31 -0.361230 1 Sb dyy + 23 0.306686 1 Sb dxy 22 -0.295457 1 Sb dxx + 24 0.288097 1 Sb dxz 26 -0.220267 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-5.650719D-01 + MO Center= 1.6D-16, 2.3D-17, -8.5D-16, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.821598 1 Sb dzz 31 -0.684902 1 Sb dyy + 32 -0.567990 1 Sb dyz 30 -0.448925 1 Sb dxz + 29 -0.405431 1 Sb dxy 27 -0.330414 1 Sb dzz + 25 0.275440 1 Sb dyy 26 0.228423 1 Sb dyz + 24 0.180540 1 Sb dxz 23 0.163048 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-5.650719D-01 + MO Center= 1.0D-16, 4.2D-16, 3.6D-17, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.427121 1 Sb dyz 30 0.638869 1 Sb dxz + 26 -0.573931 1 Sb dyz 33 0.417067 1 Sb dzz + 31 -0.306718 1 Sb dyy 24 -0.256928 1 Sb dxz + 38 0.238693 1 Sb dyz 27 -0.167728 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-1.843832D-01 + MO Center= 3.0D-14, -6.0D-14, 3.9D-14, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.745528 1 Sb s 5 0.645348 1 Sb s + 3 0.273127 1 Sb s 28 -0.207470 1 Sb dxx + 31 -0.207470 1 Sb dyy 33 -0.207470 1 Sb dzz + 4 0.200578 1 Sb s + + Vector 25 Occ=1.000000D+00 E= 1.378324D-02 + MO Center= -2.8D-15, -8.2D-15, 4.0D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.552647 1 Sb py 17 -0.467150 1 Sb py + 14 0.327414 1 Sb py 21 0.255312 1 Sb pz + 18 -0.215814 1 Sb pz 11 -0.164001 1 Sb py + 15 0.151259 1 Sb pz + + Vector 26 Occ=1.000000D+00 E= 1.378324D-02 + MO Center= 3.2D-14, -9.8D-15, -1.6D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.476198 1 Sb pz 18 -0.402528 1 Sb pz + 19 -0.355049 1 Sb px 16 0.300121 1 Sb px + 15 0.282122 1 Sb pz 13 -0.210348 1 Sb px + 20 -0.161477 1 Sb py + + Vector 27 Occ=1.000000D+00 E= 1.378324D-02 + MO Center= -3.0D-14, 5.7D-15, -1.2D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.494513 1 Sb px 16 -0.418009 1 Sb px + 21 0.294874 1 Sb pz 13 0.292973 1 Sb px + 18 -0.249255 1 Sb pz 20 -0.217728 1 Sb py + 17 0.184045 1 Sb py 15 0.174697 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.914704D-01 + MO Center= 1.4D-13, 3.6D-14, -1.1D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.133897 1 Sb s 5 -2.052601 1 Sb s + 34 -1.299856 1 Sb dxx 37 -1.299856 1 Sb dyy + 39 -1.299856 1 Sb dzz 3 -0.390726 1 Sb s + 28 -0.366643 1 Sb dxx 31 -0.366643 1 Sb dyy + 33 -0.366643 1 Sb dzz 4 -0.203199 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.415797D-01 + MO Center= 1.8D-16, 6.2D-16, 6.2D-15, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.378553 1 Sb pz 21 1.210670 1 Sb pz + 15 -0.572198 1 Sb pz 12 0.273736 1 Sb pz + 17 0.193637 1 Sb py 20 0.170056 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 2.415797D-01 + MO Center= -1.3D-14, 2.8D-14, -4.6D-15, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.265309 1 Sb py 20 1.111217 1 Sb py + 16 -0.547598 1 Sb px 14 -0.525193 1 Sb py + 19 -0.480911 1 Sb px 11 0.251249 1 Sb py + 13 0.227292 1 Sb px 18 -0.201612 1 Sb pz + 21 -0.177059 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.415797D-01 + MO Center= -1.4D-13, -5.8D-14, 1.8D-15, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.279859 1 Sb px 19 1.123996 1 Sb px + 17 0.550469 1 Sb py 13 -0.531233 1 Sb px + 20 0.483432 1 Sb py 10 0.254138 1 Sb px + 14 -0.228484 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.928382D-01 + MO Center= -3.8D-15, 5.3D-16, -2.0D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.957515 1 Sb dzz 34 -0.784427 1 Sb dxx + 33 -0.449448 1 Sb dzz 28 0.368202 1 Sb dxx + 37 -0.173087 1 Sb dyy 27 0.168254 1 Sb dzz + 36 0.154703 1 Sb dxz 38 0.150362 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 3.928382D-01 + MO Center= -5.5D-15, 4.8D-14, -4.0D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.081880 1 Sb dxz 37 0.806834 1 Sb dyy + 30 -0.507824 1 Sb dxz 34 -0.480269 1 Sb dxx + 31 -0.378720 1 Sb dyy 39 -0.326565 1 Sb dzz + 28 0.225433 1 Sb dxx 24 0.190108 1 Sb dxz + 38 -0.156612 1 Sb dyz 33 0.153286 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 3.928382D-01 + MO Center= -7.8D-15, -1.4D-15, -5.4D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.274635 1 Sb dxz 35 0.694948 1 Sb dxy + 30 -0.598301 1 Sb dxz 37 -0.553184 1 Sb dyy + 34 0.383931 1 Sb dxx 29 -0.326202 1 Sb dxy + 38 -0.326802 1 Sb dyz 31 0.259659 1 Sb dyy + 24 0.223979 1 Sb dxz 28 -0.180213 1 Sb dxx + + Vector 35 Occ=0.000000D+00 E= 3.928382D-01 + MO Center= -3.2D-15, 1.8D-14, -7.9D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.468148 1 Sb dxy 29 -0.689134 1 Sb dxy + 38 -0.642975 1 Sb dyz 36 -0.588624 1 Sb dxz + 32 0.301806 1 Sb dyz 30 0.276294 1 Sb dxz + 23 0.257983 1 Sb dxy 34 -0.257164 1 Sb dxx + 37 0.255881 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 3.928382D-01 + MO Center= -6.2D-15, 3.2D-15, -1.4D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.615927 1 Sb dyz 32 -0.758500 1 Sb dyz + 35 0.724815 1 Sb dxy 29 -0.340221 1 Sb dxy + 26 0.283950 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 8.469573D-01 + MO Center= -2.6D-15, 1.0D-15, -9.8D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.780012 1 Sb s 34 -2.672486 1 Sb dxx + 37 -2.672486 1 Sb dyy 39 -2.672486 1 Sb dzz + 28 -1.372454 1 Sb dxx 31 -1.372454 1 Sb dyy + 33 -1.372454 1 Sb dzz 5 1.162728 1 Sb s + 4 -1.044394 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.628103D+01 + MO Center= 2.9D-16, -7.4D-17, 4.8D-16, r^2= 3.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.941060 1 Sb dzz 22 -0.682570 1 Sb dxx + 25 -0.258489 1 Sb dyy 26 -0.173873 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-3.782755D+00 + MO Center= 1.5D-16, -2.5D-15, 1.5D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.793834 1 Sb s 4 0.649807 1 Sb s + 28 -0.261064 1 Sb dxx 31 -0.261064 1 Sb dyy + 33 -0.261064 1 Sb dzz 2 -0.248052 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-2.562316D+00 + MO Center= 1.8D-16, -6.6D-16, -1.1D-15, r^2= 2.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.116232 1 Sb pz 12 -0.706777 1 Sb pz + 9 -0.216673 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-2.562316D+00 + MO Center= 9.6D-16, -7.3D-16, 2.8D-16, r^2= 2.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.986646 1 Sb px 10 -0.624725 1 Sb px + 14 0.540255 1 Sb py 11 -0.342079 1 Sb py + 7 -0.191519 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-2.562316D+00 + MO Center= -8.4D-16, 4.9D-16, 7.7D-16, r^2= 2.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.980137 1 Sb py 11 -0.620604 1 Sb py + 13 -0.534389 1 Sb px 10 0.338365 1 Sb px + 8 -0.190255 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-5.639936D-01 + MO Center= -1.3D-16, 1.1D-16, 7.6D-16, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.906005 1 Sb dxx 33 -0.834637 1 Sb dzz + 22 -0.364186 1 Sb dxx 27 0.335498 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-5.639936D-01 + MO Center= -7.3D-16, 3.5D-16, -5.9D-16, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.154067 1 Sb dxy 31 -0.717602 1 Sb dyy + 23 -0.463899 1 Sb dxy 33 0.431610 1 Sb dzz + 32 -0.398784 1 Sb dyz 25 0.288454 1 Sb dyy + 28 0.285992 1 Sb dxx 27 -0.173494 1 Sb dzz + 35 0.173285 1 Sb dxy 26 0.160299 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-5.639936D-01 + MO Center= 7.9D-17, -1.5D-15, 1.0D-15, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.209346 1 Sb dxy 31 0.688771 1 Sb dyy + 23 -0.486119 1 Sb dxy 33 -0.366926 1 Sb dzz + 28 -0.321845 1 Sb dxx 30 0.314637 1 Sb dxz + 25 -0.276864 1 Sb dyy 32 -0.268312 1 Sb dyz + 35 0.181585 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-5.639936D-01 + MO Center= 4.4D-17, 1.1D-16, 6.0D-18, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.677615 1 Sb dyz 26 -0.674349 1 Sb dyz + 29 0.479548 1 Sb dxy 38 0.251897 1 Sb dyz + 23 -0.192763 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-5.639936D-01 + MO Center= 2.6D-15, -2.2D-16, 1.7D-15, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.717737 1 Sb dxz 24 -0.690476 1 Sb dxz + 36 0.257921 1 Sb dxz 29 -0.176174 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-1.528165D-01 + MO Center= 4.3D-14, -7.1D-14, 5.0D-14, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.254372 1 Sb s 5 0.432481 1 Sb s + 28 -0.234194 1 Sb dxx 31 -0.234194 1 Sb dyy + 33 -0.234194 1 Sb dzz 3 0.232673 1 Sb s + 4 0.193645 1 Sb s 34 -0.190411 1 Sb dxx + 37 -0.190411 1 Sb dyy 39 -0.190411 1 Sb dzz + + Vector 25 Occ=0.000000D+00 E= 1.142948D-02 + MO Center= 1.2D-14, -2.0D-16, -2.3D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.708826 1 Sb pz 18 -0.317538 1 Sb pz + 20 -0.284011 1 Sb py 15 0.265244 1 Sb pz + + Vector 26 Occ=0.000000D+00 E= 1.142948D-02 + MO Center= -2.0D-14, -1.3D-14, 1.2D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.763582 1 Sb px 16 -0.342067 1 Sb px + 13 0.285734 1 Sb px + + Vector 27 Occ=0.000000D+00 E= 1.142948D-02 + MO Center= 1.1D-14, 9.9D-15, 1.9D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.708880 1 Sb py 17 -0.317562 1 Sb py + 21 0.284159 1 Sb pz 14 0.265264 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.643723D-01 + MO Center= 7.6D-15, -3.4D-14, 3.1D-14, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.232598 1 Sb s 5 -2.041706 1 Sb s + 34 -1.382151 1 Sb dxx 37 -1.382151 1 Sb dyy + 39 -1.382151 1 Sb dzz 28 -0.420339 1 Sb dxx + 31 -0.420339 1 Sb dyy 33 -0.420339 1 Sb dzz + 3 -0.417441 1 Sb s 4 -0.311465 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.652117D-01 + MO Center= 5.1D-16, 6.9D-15, -5.1D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.439142 1 Sb pz 21 1.130261 1 Sb pz + 15 -0.610727 1 Sb pz 12 0.292421 1 Sb pz + 17 -0.157183 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 2.652117D-01 + MO Center= -2.3D-14, 6.2D-15, 2.8D-16, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.401402 1 Sb px 19 1.100621 1 Sb px + 13 -0.594711 1 Sb px 17 -0.364177 1 Sb py + 10 0.284752 1 Sb px 20 -0.286014 1 Sb py + 14 0.154545 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.652117D-01 + MO Center= 1.0D-14, 3.6D-14, 7.3D-15, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.392606 1 Sb py 20 1.093713 1 Sb py + 14 -0.590979 1 Sb py 16 0.363192 1 Sb px + 19 0.285240 1 Sb px 11 0.282965 1 Sb py + 18 0.159447 1 Sb pz 13 -0.154127 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 4.086970D-01 + MO Center= -8.8D-16, 8.2D-15, -2.8D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.025004 1 Sb dzz 34 -0.558666 1 Sb dxx + 33 -0.464419 1 Sb dzz 37 -0.466338 1 Sb dyy + 28 0.253126 1 Sb dxx 31 0.211293 1 Sb dyy + 27 0.173455 1 Sb dzz 38 -0.169997 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 4.086970D-01 + MO Center= -1.6D-14, 1.5D-14, 2.6D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.903277 1 Sb dyy 34 0.859328 1 Sb dxx + 31 0.409265 1 Sb dyy 28 -0.389353 1 Sb dxx + 36 -0.275955 1 Sb dxz 25 -0.152856 1 Sb dyy + + Vector 34 Occ=0.000000D+00 E= 4.086970D-01 + MO Center= -6.8D-16, 2.1D-14, -5.3D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.611359 1 Sb dyz 32 -0.730090 1 Sb dyz + 35 -0.686574 1 Sb dxy 36 -0.325188 1 Sb dxz + 29 0.311080 1 Sb dxy 26 0.272680 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 4.086970D-01 + MO Center= -1.2D-14, 1.5D-14, -2.8D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.566762 1 Sb dxy 38 0.744048 1 Sb dyz + 29 -0.709884 1 Sb dxy 36 0.419450 1 Sb dxz + 32 -0.337120 1 Sb dyz 23 0.265133 1 Sb dxy + 30 -0.190048 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 4.086970D-01 + MO Center= -1.6D-14, 5.6D-15, -2.2D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.682702 1 Sb dxz 30 -0.762415 1 Sb dxz + 35 -0.515102 1 Sb dxy 24 0.284752 1 Sb dxz + 29 0.233387 1 Sb dxy 37 -0.164443 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 8.760587D-01 + MO Center= 1.1D-15, -3.1D-15, 2.6D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.538532 1 Sb s 34 -2.582782 1 Sb dxx + 37 -2.582782 1 Sb dyy 39 -2.582782 1 Sb dzz + 28 -1.226014 1 Sb dxx 31 -1.226014 1 Sb dyy + 33 -1.226014 1 Sb dzz 5 1.116297 1 Sb s + 4 -0.800016 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 3 6 9 8 7 13 + overlap 1.000 1.000 0.817 0.714 0.699 1.000 0.681 0.882 0.799 0.764 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 14 10 15 16 17 18 23 20 + overlap 0.715 0.571 0.813 0.890 1.000 0.937 0.808 0.792 0.840 0.868 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 21 22 24 27 25 26 28 29 31 + overlap 0.656 0.638 0.801 0.995 0.981 0.820 0.809 0.995 0.961 0.753 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 33 36 36 35 37 38 39 + overlap 0.784 0.930 0.818 0.639 0.615 0.743 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7610 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 12 12 12 2.00E-3 2.00E-3 2.00E-3 6.24E-4 6.27E-4 6.29E-4 5.24E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 12 12 12 2.7 2.8 2.8 2.8 2.8 2.8 0.23 0.0 0.0 0.0 +dft:xcrho 108 126 180 0.80 0.81 0.84 0.80 0.81 0.84 4.67E-3 0.0 0.0 0.0 +dft:tabcd 107 125 180 0.50 0.52 0.54 0.50 0.53 0.54 3.01E-3 0.0 0.0 0.0 +dft:ebf 108 126 180 0.12 0.13 0.14 0.12 0.13 0.14 7.55E-4 0.0 0.0 0.0 +dft:excf 107 125 180 5.00E-2 5.42E-2 5.90E-2 5.12E-2 5.50E-2 5.65E-2 3.14E-4 0.0 0.0 0.0 +dft:diag 25 25 25 5.00E-3 5.25E-3 6.00E-3 6.36E-3 6.37E-3 6.37E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 12 12 12 0.0 0.0 0.0 9.01E-5 9.75E-5 1.05E-4 8.74E-6 0.0 0.0 0.0 +dft:bld12 24 24 24 2.00E-3 2.00E-3 2.00E-3 3.85E-3 3.85E-3 3.85E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 12 12 12 1.00E-2 1.12E-2 1.20E-2 1.23E-2 1.23E-2 1.23E-2 1.02E-3 0.0 0.0 0.0 +dft:fockb 12 12 12 2.8 2.8 2.8 2.8 2.8 2.8 0.23 0.0 0.0 0.0 +dft:dgemm 181 181 181 1.10E-2 1.15E-2 1.30E-2 1.13E-2 1.15E-2 1.16E-2 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.00E-3 1.10E-2 1.20E-2 1.32E-2 1.32E-2 1.32E-2 1.32E-2 0.0 0.0 0.0 +dft:scf 1 1 1 3.0 3.0 3.0 3.0 3.0 3.0 3.0 0.0 0.0 0.0 +dft:total 1 1 1 3.0 3.0 3.0 3.0 3.0 3.0 3.0 0.0 0.0 0.0 + + The average no. of pstat calls per process was 7.96D+02 + with a timing overhead of 3.18D-04s + + + Task times cpu: 3.0s wall: 3.0s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.522300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F T T F 0.000000 1.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 44.6 + Time prior to 1st pass: 44.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6313.9067915082 -6.31D+03 1.26D-02 3.27D+00 44.8 + 9.74D-03 3.27D+00 + d= 0,ls=0.0,diis 2 -6313.9295948348 -2.28D-02 1.77D-03 8.77D-04 45.1 + 1.99D-03 5.79D-04 + d= 0,ls=0.0,diis 3 -6313.9299500147 -3.55D-04 6.00D-04 8.08D-05 45.3 + 4.22D-04 7.16D-05 + d= 0,ls=0.0,diis 4 -6313.9299870128 -3.70D-05 4.20D-05 1.16D-06 45.5 + 1.94D-04 1.60D-06 + d= 0,ls=0.0,diis 5 -6313.9299882963 -1.28D-06 1.56D-05 1.29D-08 45.7 + 6.67D-05 6.29D-08 + d= 0,ls=0.0,diis 6 -6313.9299883728 -7.66D-08 1.83D-06 2.03D-10 46.0 + 4.17D-06 1.55D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6313.929988372826 + One electron energy = -8690.545277610418 + Coulomb energy = 2541.365012547159 + Exchange-Corr. energy = -164.749723309568 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000086510 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.005501D+01 + MO Center= -1.8D-16, -1.2D-16, -2.6D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.156132 1 Sb dyz 24 1.012126 1 Sb dxz + 23 0.741832 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.442293D+00 + MO Center= 2.4D-16, -4.8D-17, -6.6D-16, r^2= 2.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.188774 1 Sb s 3 0.698406 1 Sb s + 2 -0.265992 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.992669D+00 + MO Center= 1.3D-16, -2.6D-16, -1.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.083072 1 Sb py 11 -0.643132 1 Sb py + 15 0.355006 1 Sb pz 13 0.250911 1 Sb px + 12 -0.210804 1 Sb pz 8 -0.188623 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.992669D+00 + MO Center= 1.0D-16, -2.0D-16, 1.3D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.108313 1 Sb pz 12 -0.658120 1 Sb pz + 14 -0.324062 1 Sb py 9 -0.193019 1 Sb pz + 11 0.192429 1 Sb py 13 -0.169283 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.992669D+00 + MO Center= -1.1D-15, -2.4D-16, -1.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.127129 1 Sb px 10 -0.669292 1 Sb px + 14 -0.289774 1 Sb py 7 -0.196295 1 Sb px + 11 0.172069 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.483888D+00 + MO Center= -6.8D-17, 9.7D-16, 6.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.039058 1 Sb dyy 28 -0.682749 1 Sb dxx + 25 -0.381555 1 Sb dyy 33 -0.356309 1 Sb dzz + 22 0.250714 1 Sb dxx 29 0.153052 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.483888D+00 + MO Center= 5.5D-16, 7.4D-17, -1.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.915729 1 Sb dzz 28 -0.756116 1 Sb dxx + 32 0.528168 1 Sb dyz 30 -0.436756 1 Sb dxz + 27 -0.336267 1 Sb dzz 22 0.277655 1 Sb dxx + 26 -0.193950 1 Sb dyz 29 -0.171271 1 Sb dxy + 24 0.160382 1 Sb dxz 31 -0.159614 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.483888D+00 + MO Center= -1.6D-16, 2.1D-16, -3.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.383814 1 Sb dyz 30 -0.949471 1 Sb dxz + 26 -0.508153 1 Sb dyz 33 -0.390591 1 Sb dzz + 24 0.348657 1 Sb dxz 28 0.291171 1 Sb dxx + 29 -0.244250 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.483888D+00 + MO Center= 4.8D-17, -3.0D-18, 3.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.493788 1 Sb dxz 32 0.963106 1 Sb dyz + 24 -0.548537 1 Sb dxz 29 -0.458235 1 Sb dxy + 26 -0.353664 1 Sb dyz 23 0.168269 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.483888D+00 + MO Center= -2.9D-16, 4.4D-16, -3.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.745895 1 Sb dxy 23 -0.641114 1 Sb dxy + 32 0.498986 1 Sb dyz 30 0.212938 1 Sb dxz + 26 -0.183234 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-5.800385D-01 + MO Center= -3.4D-15, 8.8D-16, -2.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.633078 1 Sb s 4 0.553536 1 Sb s + 6 0.510922 1 Sb s 3 0.244491 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.631310D-01 + MO Center= 8.7D-16, 7.8D-16, 1.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.757230 1 Sb pz 15 -0.386604 1 Sb pz + 17 -0.360027 1 Sb py 21 -0.238643 1 Sb pz + 16 0.227446 1 Sb px 14 0.183812 1 Sb py + 12 0.175612 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.631310D-01 + MO Center= 5.4D-15, -2.6D-15, -2.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.739664 1 Sb px 13 -0.377636 1 Sb px + 18 -0.356884 1 Sb pz 17 -0.283337 1 Sb py + 19 -0.233106 1 Sb px 15 0.182207 1 Sb pz + 10 0.171539 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.631310D-01 + MO Center= -1.3D-15, 5.3D-15, 1.3D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.738139 1 Sb py 16 0.394860 1 Sb px + 14 -0.376857 1 Sb py 18 0.232348 1 Sb pz + 20 -0.232626 1 Sb py 13 -0.201596 1 Sb px + 11 0.171185 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.233156D-01 + MO Center= -8.2D-14, -8.5D-14, 4.8D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.005847 1 Sb s 5 -1.889341 1 Sb s + 34 -1.241447 1 Sb dxx 37 -1.241447 1 Sb dyy + 39 -1.241447 1 Sb dzz 28 -0.515310 1 Sb dxx + 31 -0.515310 1 Sb dyy 33 -0.515310 1 Sb dzz + 4 -0.466319 1 Sb s 3 -0.354209 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.636838D-01 + MO Center= -4.1D-15, 3.4D-14, 1.8D-15, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.331811 1 Sb py 17 1.201856 1 Sb py + 14 -0.411873 1 Sb py 11 0.179297 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.636838D-01 + MO Center= 3.5D-14, 3.1D-15, 3.9D-15, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.332280 1 Sb px 16 1.202280 1 Sb px + 13 -0.412018 1 Sb px 10 0.179361 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.636838D-01 + MO Center= 4.3D-14, 5.1D-14, -4.7D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.332837 1 Sb pz 18 1.202782 1 Sb pz + 15 -0.412190 1 Sb pz 12 0.179436 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.900694D-01 + MO Center= -2.0D-15, 3.2D-15, 2.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.794661 1 Sb dxy 29 -0.590586 1 Sb dxy + 23 0.198355 1 Sb dxy 36 0.161240 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.900694D-01 + MO Center= -7.6D-15, 7.2D-16, 1.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.790648 1 Sb dxz 30 -0.589266 1 Sb dxz + 24 0.197911 1 Sb dxz 38 -0.180706 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 2.900694D-01 + MO Center= -5.9D-16, -1.2D-14, -7.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.792806 1 Sb dyz 32 -0.589976 1 Sb dyz + 26 0.198150 1 Sb dyz 36 0.169693 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 2.900694D-01 + MO Center= 5.0D-15, -2.0D-17, 4.6D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.904203 1 Sb dxx 39 -0.901676 1 Sb dzz + 28 -0.297555 1 Sb dxx 33 0.296723 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 2.900694D-01 + MO Center= 5.5D-15, -2.6D-15, -4.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.042624 1 Sb dyy 39 -0.523501 1 Sb dzz + 34 -0.519123 1 Sb dxx 31 -0.343106 1 Sb dyy + 33 0.172273 1 Sb dzz 28 0.170833 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.050498D-01 + MO Center= 2.6D-15, 2.1D-15, -1.4D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.811010 1 Sb s 34 -2.616320 1 Sb dxx + 37 -2.616320 1 Sb dyy 39 -2.616320 1 Sb dzz + 28 -1.055967 1 Sb dxx 31 -1.055967 1 Sb dyy + 33 -1.055967 1 Sb dzz 5 0.760566 1 Sb s + 4 -0.529024 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.005204D+01 + MO Center= -7.9D-17, 1.9D-17, 4.1D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.860680 1 Sb dzz 22 -0.766330 1 Sb dxx + 23 0.396998 1 Sb dxy 26 -0.360760 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.430881D+00 + MO Center= 3.1D-16, -5.6D-17, -6.4D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.188702 1 Sb s 3 0.698931 1 Sb s + 2 -0.266315 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.978599D+00 + MO Center= -1.2D-15, -3.3D-17, -2.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.006453 1 Sb px 10 -0.597472 1 Sb px + 14 -0.593295 1 Sb py 11 0.352205 1 Sb py + 7 -0.175228 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-3.978599D+00 + MO Center= -3.8D-16, 6.3D-16, 4.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.834402 1 Sb py 15 0.639742 1 Sb pz + 13 0.510175 1 Sb px 11 -0.495336 1 Sb py + 12 -0.379778 1 Sb pz 10 -0.302861 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.978599D+00 + MO Center= -1.5D-16, -2.6D-16, 3.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.977587 1 Sb pz 12 -0.580336 1 Sb pz + 14 -0.563516 1 Sb py 11 0.334526 1 Sb py + 13 -0.304220 1 Sb px 10 0.180597 1 Sb px + 9 -0.170203 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.464980D+00 + MO Center= 7.1D-16, 2.1D-16, -2.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.053245 1 Sb dxx 33 -0.613291 1 Sb dzz + 31 -0.439954 1 Sb dyy 22 -0.386576 1 Sb dxx + 27 0.225098 1 Sb dzz 25 0.161478 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.464980D+00 + MO Center= -2.7D-17, -5.8D-16, 1.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.963191 1 Sb dyy 33 -0.862749 1 Sb dzz + 25 -0.353524 1 Sb dyy 27 0.316658 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.464980D+00 + MO Center= -1.8D-19, -1.1D-16, -3.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.716803 1 Sb dyz 26 -0.630124 1 Sb dyz + 30 0.582950 1 Sb dxz 29 -0.297743 1 Sb dxy + 24 -0.213962 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.464980D+00 + MO Center= -2.3D-17, 9.1D-17, 6.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.294436 1 Sb dxz 29 1.279166 1 Sb dxy + 24 -0.475102 1 Sb dxz 23 -0.469497 1 Sb dxy + 32 -0.215900 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.464980D+00 + MO Center= -1.2D-16, 6.8D-17, -6.6D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.282870 1 Sb dxy 30 -1.161493 1 Sb dxz + 32 0.626421 1 Sb dyz 23 -0.470857 1 Sb dxy + 24 0.426307 1 Sb dxz 26 -0.229918 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-4.325809D-01 + MO Center= -2.2D-15, -9.9D-16, -4.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.628059 1 Sb s 5 0.579492 1 Sb s + 6 0.507013 1 Sb s 3 0.246314 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-4.309091D-02 + MO Center= -6.2D-16, 1.5D-15, -7.8D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.622974 1 Sb py 20 -0.424292 1 Sb py + 14 -0.342783 1 Sb py 16 -0.269609 1 Sb px + 19 0.183624 1 Sb px 11 0.156448 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-4.309091D-02 + MO Center= -1.9D-14, 4.9D-15, 6.2D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.646012 1 Sb pz 21 -0.439983 1 Sb pz + 15 -0.355460 1 Sb pz 16 -0.223806 1 Sb px + 12 0.162234 1 Sb pz 19 0.152429 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-4.309091D-02 + MO Center= 4.9D-15, -2.9D-15, 1.9D-14, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.587176 1 Sb px 19 -0.399912 1 Sb px + 13 -0.323086 1 Sb px 17 0.281646 1 Sb py + 18 0.208455 1 Sb pz 20 -0.191822 1 Sb py + 14 -0.154972 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.818272D-01 + MO Center= -5.2D-14, -3.3D-14, 1.0D-15, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.138251 1 Sb s 5 -1.865707 1 Sb s + 34 -1.304167 1 Sb dxx 37 -1.304167 1 Sb dyy + 39 -1.304167 1 Sb dzz 28 -0.551640 1 Sb dxx + 31 -0.551640 1 Sb dyy 33 -0.551640 1 Sb dzz + 4 -0.503647 1 Sb s 3 -0.356740 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.354042D-01 + MO Center= -1.5D-15, 7.4D-15, -1.2D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.147209 1 Sb pz 21 1.115958 1 Sb pz + 17 -0.656040 1 Sb py 20 -0.638168 1 Sb py + 15 -0.409667 1 Sb pz 14 0.234271 1 Sb py + 12 0.179114 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.354042D-01 + MO Center= -2.4D-15, 1.1D-14, 5.6D-15, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.090060 1 Sb py 20 1.060365 1 Sb py + 18 0.654854 1 Sb pz 21 0.637015 1 Sb pz + 14 -0.389259 1 Sb py 16 -0.372581 1 Sb px + 19 -0.362432 1 Sb px 15 -0.233848 1 Sb pz + 11 0.170191 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.354042D-01 + MO Center= 5.8D-14, 1.6D-14, 9.6D-15, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.267936 1 Sb px 19 1.233395 1 Sb px + 13 -0.452778 1 Sb px 17 0.370490 1 Sb py + 20 0.360397 1 Sb py 10 0.197963 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.795532D-01 + MO Center= 7.8D-15, -6.3D-15, -2.8D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.737361 1 Sb dxz 30 -0.547899 1 Sb dxz + 38 -0.450738 1 Sb dyz 35 0.203078 1 Sb dxy + 24 0.183227 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.795532D-01 + MO Center= 2.6D-15, 5.3D-15, -1.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.700453 1 Sb dxy 29 -0.536260 1 Sb dxy + 38 -0.511320 1 Sb dyz 36 -0.331420 1 Sb dxz + 23 0.179335 1 Sb dxy 32 0.161251 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 3.795532D-01 + MO Center= 9.7D-16, 6.0D-16, 3.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.672787 1 Sb dyz 35 0.574497 1 Sb dxy + 32 -0.527535 1 Sb dyz 36 0.366832 1 Sb dxz + 29 -0.181175 1 Sb dxy 26 0.176417 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.795532D-01 + MO Center= -4.9D-16, -1.7D-15, 1.9D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.034607 1 Sb dzz 37 -0.630876 1 Sb dyy + 34 -0.403731 1 Sb dxx 33 -0.326277 1 Sb dzz + 31 0.198955 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 3.795532D-01 + MO Center= 2.3D-15, -2.1D-15, 1.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.961567 1 Sb dxx 37 -0.830425 1 Sb dyy + 28 -0.303242 1 Sb dxx 31 0.261885 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 8.787800D-01 + MO Center= 5.9D-16, 4.1D-16, -3.2D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.671818 1 Sb s 34 -2.571442 1 Sb dxx + 37 -2.571442 1 Sb dyy 39 -2.571442 1 Sb dzz + 28 -0.998741 1 Sb dxx 31 -0.998741 1 Sb dyy + 33 -0.998741 1 Sb dzz 5 0.766114 1 Sb s + 4 -0.438618 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 9 8 7 11 + overlap 1.000 1.000 0.812 0.898 0.712 1.000 0.771 0.826 0.931 0.696 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 12 14 10 15 17 18 16 20 19 + overlap 0.915 0.787 0.892 0.756 1.000 0.923 0.966 0.956 0.817 0.793 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 21 22 24 26 26 27 28 30 31 + overlap 0.583 0.785 0.708 1.000 0.737 0.654 0.813 1.000 0.875 0.971 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 33 32 34 35 36 37 38 39 + overlap 0.890 0.900 0.969 0.915 0.795 0.795 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7510 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.10E-4 3.10E-4 3.11E-4 5.18E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:xcrho 48 63 90 0.40 0.41 0.42 0.40 0.41 0.42 4.63E-3 0.0 0.0 0.0 +dft:tabcd 48 63 90 0.25 0.26 0.28 0.25 0.27 0.28 3.15E-3 0.0 0.0 0.0 +dft:ebf 48 63 90 6.40E-2 6.67E-2 7.00E-2 6.24E-2 6.44E-2 6.80E-2 7.56E-4 0.0 0.0 0.0 +dft:excf 48 63 90 2.20E-2 2.32E-2 2.60E-2 2.31E-2 2.50E-2 2.71E-2 3.02E-4 0.0 0.0 0.0 +dft:diag 13 13 13 5.00E-3 5.00E-3 5.00E-3 3.38E-3 3.38E-3 3.39E-3 2.60E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 5.03E-5 5.17E-5 5.51E-5 9.18E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.00E-3 3.00E-3 1.94E-3 1.94E-3 1.94E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 6 6 6 7.00E-3 7.00E-3 7.00E-3 6.14E-3 6.14E-3 6.15E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.75E-3 4.00E-3 5.66E-3 5.77E-3 5.82E-3 6.39E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.10E-2 1.30E-2 1.34E-2 1.34E-2 1.34E-2 1.34E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 1.6s wall: 1.6s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.567900 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F T T F 0.000000 1.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.568 + M08-SO gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 46.2 + Time prior to 1st pass: 46.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6313.3271879365 -6.31D+03 1.33D-02 2.11D+00 46.4 + 1.17D-02 2.10D+00 + d= 0,ls=0.0,diis 2 -6313.3499204263 -2.27D-02 3.54D-03 1.42D-03 46.7 + 1.83D-03 7.45D-04 + d= 0,ls=0.0,diis 3 -6313.3505317662 -6.11D-04 8.41D-04 1.81D-04 46.9 + 5.90D-04 1.47D-04 + d= 0,ls=0.0,diis 4 -6313.3506205412 -8.88D-05 5.04D-05 8.63D-07 47.1 + 5.51D-05 6.48D-07 + d= 0,ls=0.0,diis 5 -6313.3506209137 -3.72D-07 6.56D-06 5.05D-09 47.4 + 1.44D-05 8.65D-09 + d= 0,ls=0.0,diis 6 -6313.3506209216 -7.84D-09 1.33D-06 7.05D-11 47.6 + 3.01D-06 2.14D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6313.350620921558 + One electron energy = -8690.575076494228 + Coulomb energy = 2541.401271451829 + Exchange-Corr. energy = -164.176815879159 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000098270 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.001352D+01 + MO Center= 4.9D-16, -7.0D-18, 9.7D-18, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.416834 1 Sb dxy 26 0.754312 1 Sb dyz + 24 0.616492 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.405514D+00 + MO Center= -4.9D-16, 2.1D-16, 2.0D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.220484 1 Sb s 3 0.700594 1 Sb s + 2 -0.266510 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.961215D+00 + MO Center= -3.3D-16, -3.9D-16, -1.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.966066 1 Sb pz 14 -0.618252 1 Sb py + 12 -0.574233 1 Sb pz 11 0.367491 1 Sb py + 13 -0.212688 1 Sb px 9 -0.168430 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.961215D+00 + MO Center= 2.9D-16, 2.5D-17, -1.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.966599 1 Sb py 15 0.643305 1 Sb pz + 11 -0.574550 1 Sb py 12 -0.382383 1 Sb pz + 8 -0.168523 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.961215D+00 + MO Center= 7.3D-16, 8.4D-17, 2.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.141455 1 Sb px 10 -0.678485 1 Sb px + 14 -0.210251 1 Sb py 7 -0.199008 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.477347D+00 + MO Center= -3.1D-16, -4.2D-16, -5.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.222294 1 Sb dyz 28 -0.709443 1 Sb dxx + 30 -0.582592 1 Sb dxz 26 -0.449362 1 Sb dyz + 33 0.431342 1 Sb dzz 31 0.278101 1 Sb dyy + 22 0.260818 1 Sb dxx 24 0.214183 1 Sb dxz + 27 -0.158578 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.477347D+00 + MO Center= -3.6D-16, 2.3D-16, -6.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.168786 1 Sb dyz 28 0.760487 1 Sb dxx + 26 -0.429690 1 Sb dyz 31 -0.397168 1 Sb dyy + 29 -0.372151 1 Sb dxy 30 -0.361968 1 Sb dxz + 33 -0.363319 1 Sb dzz 22 -0.279584 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.477347D+00 + MO Center= 5.3D-17, -3.1D-18, 3.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.924065 1 Sb dyy 33 -0.881781 1 Sb dzz + 25 -0.339721 1 Sb dyy 27 0.324176 1 Sb dzz + 30 -0.311448 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.477347D+00 + MO Center= -6.5D-17, -4.0D-16, 1.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.758797 1 Sb dxy 23 -0.646601 1 Sb dxy + 30 -0.398642 1 Sb dxz 28 0.196114 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.477347D+00 + MO Center= 7.2D-16, 2.0D-16, -5.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.626468 1 Sb dxz 32 0.713162 1 Sb dyz + 24 -0.597951 1 Sb dxz 29 0.356019 1 Sb dxy + 26 -0.262185 1 Sb dyz 31 0.168183 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-5.711635D-01 + MO Center= -9.4D-16, 1.0D-15, 1.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.659693 1 Sb s 4 0.578021 1 Sb s + 6 0.572629 1 Sb s 3 0.251673 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.507774D-01 + MO Center= -3.3D-15, -2.1D-17, 8.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.813619 1 Sb py 14 -0.418494 1 Sb py + 20 -0.278541 1 Sb py 18 0.239853 1 Sb pz + 11 0.190471 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-2.507774D-01 + MO Center= -1.6D-15, 1.9D-15, -3.0D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.666492 1 Sb pz 16 0.511606 1 Sb px + 15 -0.342818 1 Sb pz 13 -0.263151 1 Sb px + 21 -0.228173 1 Sb pz 19 -0.175148 1 Sb px + 12 0.156028 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-2.507774D-01 + MO Center= 1.8D-15, 4.8D-15, 7.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.676583 1 Sb px 18 -0.474167 1 Sb pz + 13 -0.348008 1 Sb px 15 0.243893 1 Sb pz + 19 -0.231627 1 Sb px 17 0.209707 1 Sb py + 21 0.162330 1 Sb pz 10 0.158390 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.070599D-01 + MO Center= -8.7D-13, 3.8D-13, 2.8D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.888893 1 Sb s 5 -1.909718 1 Sb s + 34 -1.184476 1 Sb dxx 37 -1.184476 1 Sb dyy + 39 -1.184476 1 Sb dzz 28 -0.477257 1 Sb dxx + 31 -0.477257 1 Sb dyy 33 -0.477257 1 Sb dzz + 4 -0.417894 1 Sb s 3 -0.348856 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.530104D-01 + MO Center= -9.8D-15, -5.9D-16, 1.2D-15, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.196550 1 Sb pz 18 1.093189 1 Sb pz + 20 -0.586297 1 Sb py 17 -0.535651 1 Sb py + 15 -0.377195 1 Sb pz 14 0.184821 1 Sb py + 12 0.164613 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.530104D-01 + MO Center= 5.2D-13, -6.2D-13, -3.6D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.939152 1 Sb py 17 0.858025 1 Sb py + 19 -0.782118 1 Sb px 16 -0.714556 1 Sb px + 21 0.547286 1 Sb pz 18 0.500010 1 Sb pz + 14 -0.296054 1 Sb py 13 0.246551 1 Sb px + 15 -0.172524 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.530104D-01 + MO Center= 3.4D-13, 2.3D-13, 7.8D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.078781 1 Sb px 16 0.985592 1 Sb px + 20 0.753317 1 Sb py 17 0.688243 1 Sb py + 13 -0.340070 1 Sb px 21 0.248964 1 Sb pz + 14 -0.237472 1 Sb py 18 0.227458 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.941524D-01 + MO Center= 4.4D-15, 3.2D-15, -7.0D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.784621 1 Sb dxy 29 -0.586227 1 Sb dxy + 38 -0.225209 1 Sb dyz 23 0.197137 1 Sb dxy + 36 0.160358 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.941524D-01 + MO Center= 3.5D-15, 1.0D-15, -5.9D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.726377 1 Sb dxz 30 -0.567094 1 Sb dxz + 38 0.522468 1 Sb dyz 24 0.190703 1 Sb dxz + 32 -0.171625 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 2.941524D-01 + MO Center= -5.2D-17, 2.7D-16, 1.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.713947 1 Sb dyz 32 -0.563011 1 Sb dyz + 36 -0.505187 1 Sb dxz 35 0.261684 1 Sb dxy + 26 0.189330 1 Sb dyz 30 0.165948 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 2.941524D-01 + MO Center= 6.9D-17, -1.0D-15, 1.8D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.948863 1 Sb dyy 39 -0.848692 1 Sb dzz + 31 -0.311690 1 Sb dyy 33 0.278785 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 2.941524D-01 + MO Center= -1.7D-15, -1.6D-16, -4.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.037819 1 Sb dxx 39 -0.605660 1 Sb dzz + 37 -0.432158 1 Sb dyy 28 -0.340911 1 Sb dxx + 33 0.198952 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 7.690017D-01 + MO Center= 1.5D-14, -6.2D-15, -4.6D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.901047 1 Sb s 34 -2.643309 1 Sb dxx + 37 -2.643309 1 Sb dyy 39 -2.643309 1 Sb dzz + 28 -1.076919 1 Sb dxx 31 -1.076919 1 Sb dyy + 33 -1.076919 1 Sb dzz 5 0.717907 1 Sb s + 4 -0.570076 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.001058D+01 + MO Center= -2.4D-16, -2.0D-16, -1.1D-15, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.813763 1 Sb dzz 26 0.762999 1 Sb dyz + 22 -0.605311 1 Sb dxx 24 0.392918 1 Sb dxz + 23 0.282694 1 Sb dxy 25 -0.208452 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.394510D+00 + MO Center= -1.6D-16, 2.0D-16, 1.9D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.222008 1 Sb s 3 0.701417 1 Sb s + 2 -0.266969 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.946547D+00 + MO Center= -7.8D-17, 6.2D-17, -1.1D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.013605 1 Sb pz 12 -0.602372 1 Sb pz + 13 0.568435 1 Sb px 10 -0.337814 1 Sb px + 9 -0.176683 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.946547D+00 + MO Center= -1.9D-16, 6.1D-16, 2.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.130521 1 Sb py 11 -0.671854 1 Sb py + 15 -0.230336 1 Sb pz 8 -0.197063 1 Sb py + 13 0.180919 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.946547D+00 + MO Center= 2.9D-16, -2.3D-17, 6.1D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.003999 1 Sb px 10 -0.596664 1 Sb px + 15 -0.532367 1 Sb pz 12 0.316379 1 Sb pz + 14 -0.269138 1 Sb py 7 -0.175009 1 Sb px + 11 0.159945 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.455703D+00 + MO Center= 2.0D-16, 3.3D-16, 1.0D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.423173 1 Sb dyz 28 -0.620302 1 Sb dxx + 26 -0.523035 1 Sb dyz 33 0.521967 1 Sb dzz + 22 0.227970 1 Sb dxx 27 -0.191830 1 Sb dzz + 30 -0.170675 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.455703D+00 + MO Center= -3.8D-17, -2.3D-16, 3.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.903347 1 Sb dzz 31 -0.756417 1 Sb dyy + 32 -0.651650 1 Sb dyz 29 0.347858 1 Sb dxy + 27 -0.331992 1 Sb dzz 25 0.277993 1 Sb dyy + 26 0.239490 1 Sb dyz 30 0.163757 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.455703D+00 + MO Center= 2.2D-16, -6.5D-17, 1.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.924419 1 Sb dyz 30 0.813008 1 Sb dxz + 28 0.694052 1 Sb dxx 29 0.555365 1 Sb dxy + 31 -0.522354 1 Sb dyy 26 -0.339737 1 Sb dyz + 24 -0.298792 1 Sb dxz 22 -0.255074 1 Sb dxx + 23 -0.204104 1 Sb dxy 25 0.191972 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.455703D+00 + MO Center= 1.7D-16, -1.6D-16, 7.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.714787 1 Sb dxy 23 -0.630208 1 Sb dxy + 30 -0.427502 1 Sb dxz 31 0.291533 1 Sb dyy + 28 -0.180758 1 Sb dxx 24 0.157113 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.455703D+00 + MO Center= 1.2D-16, -1.5D-16, -7.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.578721 1 Sb dxz 24 -0.580202 1 Sb dxz + 28 -0.458190 1 Sb dxx 31 0.437038 1 Sb dyy + 32 -0.280186 1 Sb dyz 22 0.168391 1 Sb dxx + 25 -0.160617 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-4.536256D-01 + MO Center= -8.1D-16, -1.5D-16, -1.5D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.641432 1 Sb s 5 0.602183 1 Sb s + 6 0.462199 1 Sb s 3 0.251587 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-4.952662D-02 + MO Center= -1.6D-15, -8.0D-16, 8.2D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.538615 1 Sb px 19 -0.375366 1 Sb px + 17 0.371502 1 Sb py 13 -0.298331 1 Sb px + 20 -0.258903 1 Sb py 14 -0.205769 1 Sb py + 18 -0.174914 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-4.952662D-02 + MO Center= -7.0D-15, -2.7D-15, -1.7D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.559936 1 Sb pz 21 -0.390224 1 Sb pz + 16 0.322169 1 Sb px 15 -0.310140 1 Sb pz + 19 -0.224522 1 Sb px 17 -0.203455 1 Sb py + 13 -0.178444 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-4.952662D-02 + MO Center= 1.4D-15, 2.0D-15, 1.8D-17, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.528496 1 Sb py 20 -0.368313 1 Sb py + 18 0.338514 1 Sb pz 14 -0.292726 1 Sb py + 16 -0.254590 1 Sb px 21 -0.235913 1 Sb pz + 15 -0.187498 1 Sb pz 19 0.177426 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.654295D-01 + MO Center= -3.4D-14, -2.3D-13, -1.7D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.237491 1 Sb s 5 -1.836688 1 Sb s + 34 -1.347390 1 Sb dxx 37 -1.347390 1 Sb dyy + 39 -1.347390 1 Sb dzz 28 -0.577572 1 Sb dxx + 31 -0.577572 1 Sb dyy 33 -0.577572 1 Sb dzz + 4 -0.521763 1 Sb s 3 -0.354481 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.147689D-01 + MO Center= -1.2D-14, 8.9D-15, 1.8D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.324240 1 Sb pz 21 1.282655 1 Sb pz + 15 -0.474509 1 Sb pz 12 0.207886 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.147689D-01 + MO Center= 7.9D-14, 2.0D-13, -1.7D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.235090 1 Sb py 20 1.196305 1 Sb py + 16 0.485477 1 Sb px 19 0.470231 1 Sb px + 14 -0.442565 1 Sb py 11 0.193891 1 Sb py + 13 -0.173959 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.147689D-01 + MO Center= -3.8D-14, 1.5D-14, 1.9D-15, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.235125 1 Sb px 19 1.196338 1 Sb px + 17 -0.481295 1 Sb py 20 -0.466181 1 Sb py + 13 -0.442577 1 Sb px 10 0.193896 1 Sb px + 14 0.172460 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.695783D-01 + MO Center= 5.7D-16, 1.2D-15, -1.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.791723 1 Sb dxy 29 -0.571227 1 Sb dxy + 36 -0.226013 1 Sb dxz 23 0.191500 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 3.695783D-01 + MO Center= -6.5D-16, 1.9D-15, -6.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.694211 1 Sb dyz 36 -0.624525 1 Sb dxz + 32 -0.540138 1 Sb dyz 30 0.199107 1 Sb dxz + 26 0.181078 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 3.695783D-01 + MO Center= 1.2D-14, 3.6D-15, -4.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.679707 1 Sb dxz 38 0.625303 1 Sb dyz + 30 -0.535514 1 Sb dxz 35 0.223852 1 Sb dxy + 32 -0.199356 1 Sb dyz 24 0.179528 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.695783D-01 + MO Center= 6.0D-16, 3.2D-18, -5.0D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.904664 1 Sb dxx 39 -0.901575 1 Sb dzz + 28 -0.288420 1 Sb dxx 33 0.287435 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 3.695783D-01 + MO Center= 1.4D-16, -1.3D-15, 1.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.042833 1 Sb dyy 39 -0.524091 1 Sb dzz + 34 -0.518742 1 Sb dxx 31 -0.332470 1 Sb dyy + 33 0.167088 1 Sb dzz 28 0.165382 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.404119D-01 + MO Center= -6.7D-16, 7.5D-16, 3.1D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.601717 1 Sb s 34 -2.558131 1 Sb dxx + 37 -2.558131 1 Sb dyy 39 -2.558131 1 Sb dzz + 28 -1.009390 1 Sb dxx 31 -1.009390 1 Sb dyy + 33 -1.009390 1 Sb dzz 5 0.807820 1 Sb s + 4 -0.467652 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 8 7 10 + overlap 1.000 1.000 0.979 0.891 0.886 1.000 0.944 0.846 0.848 0.941 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 11 13 12 15 17 17 18 19 21 + overlap 0.801 0.844 0.802 0.562 1.000 0.705 0.708 0.837 0.952 0.643 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 22 23 24 27 26 25 28 29 31 + overlap 0.907 0.913 0.769 1.000 0.914 0.973 0.901 0.998 0.850 0.763 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 34 33 36 35 37 38 39 + overlap 0.801 0.971 0.983 0.983 0.911 0.911 0.998 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7510 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.06E-4 3.08E-4 3.09E-4 5.15E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:xcrho 42 63 90 0.40 0.41 0.41 0.40 0.41 0.42 4.64E-3 0.0 0.0 0.0 +dft:tabcd 42 62 90 0.25 0.26 0.28 0.25 0.27 0.28 3.15E-3 0.0 0.0 0.0 +dft:ebf 42 63 90 6.00E-2 6.45E-2 6.90E-2 6.28E-2 6.48E-2 6.88E-2 7.64E-4 0.0 0.0 0.0 +dft:excf 42 62 90 1.90E-2 2.67E-2 3.60E-2 2.32E-2 2.52E-2 2.70E-2 3.00E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 3.33E-3 3.33E-3 3.33E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.86E-5 5.05E-5 5.39E-5 8.98E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.92E-3 1.92E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 6.25E-3 7.00E-3 6.14E-3 6.15E-3 6.18E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:dgemm 91 91 91 7.00E-3 7.50E-3 8.00E-3 5.78E-3 5.89E-3 5.93E-3 6.52E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 1.00E-2 1.30E-2 1.31E-2 1.31E-2 1.31E-2 1.31E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 4.00D-05s + + + Task times cpu: 1.6s wall: 1.6s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F T T F 0.000000 1.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M11-L gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 47.8 + Time prior to 1st pass: 47.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6313.7890781781 -6.31D+03 1.95D-02 1.57D+01 48.1 + 1.69D-02 1.57D+01 + d= 0,ls=0.0,diis 2 -6313.8381038018 -4.90D-02 9.37D-03 4.89D-03 48.3 + 3.09D-03 2.94D-03 + d= 0,ls=0.0,diis 3 -6313.8389302870 -8.26D-04 4.64D-03 2.80D-03 48.5 + 1.54D-03 1.36D-03 + d= 0,ls=0.0,diis 4 -6313.8409136535 -1.98D-03 4.36D-04 1.39D-05 48.8 + 7.60D-05 3.57D-06 + d= 0,ls=0.0,diis 5 -6313.8409258084 -1.22D-05 5.04D-05 2.09D-07 49.0 + 2.44D-05 5.99D-08 + d= 0,ls=0.0,diis 6 -6313.8409260122 -2.04D-07 7.79D-07 2.17D-11 49.2 + 3.78D-06 7.42D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6313.840926012159 + One electron energy = -8692.575574203845 + Coulomb energy = 2543.717524508937 + Exchange-Corr. energy = -164.982876317250 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000127183 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.939528D+01 + MO Center= 6.2D-17, -3.8D-16, 2.1D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.989533 1 Sb dzz 22 -0.552227 1 Sb dxx + 25 -0.437305 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.508296D+00 + MO Center= -3.4D-16, 4.4D-16, -1.1D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.255642 1 Sb s 3 0.691488 1 Sb s + 2 -0.253996 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.895199D+00 + MO Center= 1.2D-16, 1.6D-16, 3.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.870572 1 Sb pz 13 -0.749756 1 Sb px + 12 -0.508294 1 Sb pz 10 0.437755 1 Sb px + 14 -0.256309 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.895199D+00 + MO Center= -2.8D-17, 2.7D-16, 1.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.145649 1 Sb py 11 -0.668902 1 Sb py + 15 0.251634 1 Sb pz 8 -0.194392 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.895199D+00 + MO Center= -2.0D-16, 9.8D-17, 3.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.902051 1 Sb px 15 0.751338 1 Sb pz + 10 -0.526674 1 Sb px 12 -0.438678 1 Sb pz + 7 -0.153059 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.344945D+00 + MO Center= 8.1D-16, 8.3D-16, -4.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.976764 1 Sb dyy 29 0.634734 1 Sb dxy + 33 -0.635897 1 Sb dzz 25 -0.360891 1 Sb dyy + 28 -0.340867 1 Sb dxx 23 -0.234519 1 Sb dxy + 27 0.234949 1 Sb dzz 30 0.170769 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.344945D+00 + MO Center= -7.5D-16, 1.1D-15, 1.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.704426 1 Sb dxy 23 -0.629745 1 Sb dxy + 31 -0.358151 1 Sb dyy 32 -0.261427 1 Sb dyz + 33 0.235883 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.344945D+00 + MO Center= 3.9D-17, -3.2D-16, -5.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.693271 1 Sb dyz 26 -0.625624 1 Sb dyz + 30 -0.551600 1 Sb dxz 29 0.236248 1 Sb dxy + 28 -0.228503 1 Sb dxx 24 0.203803 1 Sb dxz + 33 0.154231 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.344945D+00 + MO Center= 3.7D-16, 3.2D-16, -5.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.005955 1 Sb dxz 28 0.777358 1 Sb dxx + 32 0.640140 1 Sb dyz 33 -0.572945 1 Sb dzz + 24 -0.371677 1 Sb dxz 22 -0.287216 1 Sb dxx + 26 -0.236517 1 Sb dyz 27 0.211690 1 Sb dzz + 31 -0.204413 1 Sb dyy + + Vector 23 Occ=1.000000D+00 E=-1.344945D+00 + MO Center= 2.0D-16, 1.6D-18, -1.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.423293 1 Sb dxz 28 -0.585195 1 Sb dxx + 33 0.563945 1 Sb dzz 24 -0.525873 1 Sb dxz + 22 0.216216 1 Sb dxx 27 -0.208364 1 Sb dzz + 32 0.189752 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-4.487349D-01 + MO Center= -4.5D-15, 2.1D-14, 4.0D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.725334 1 Sb s 6 0.596575 1 Sb s + 4 0.358641 1 Sb s 3 0.207683 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.871265D-01 + MO Center= -1.8D-15, 1.9D-15, 4.0D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.621512 1 Sb pz 17 -0.520348 1 Sb py + 15 -0.312399 1 Sb pz 14 0.261549 1 Sb py + 21 -0.253055 1 Sb pz 20 0.211865 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-1.871265D-01 + MO Center= -1.2D-14, 5.1D-15, -5.5D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.546419 1 Sb py 18 0.504187 1 Sb pz + 16 0.334365 1 Sb px 14 -0.274654 1 Sb py + 15 -0.253426 1 Sb pz 20 -0.222480 1 Sb py + 21 -0.205285 1 Sb pz 13 -0.168066 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-1.871265D-01 + MO Center= 1.4D-14, 4.5D-15, 3.1D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.738404 1 Sb px 13 -0.371153 1 Sb px + 17 -0.308614 1 Sb py 19 -0.300649 1 Sb px + 10 0.164887 1 Sb px 14 0.155123 1 Sb py + 18 -0.155228 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 5.459509D-02 + MO Center= -2.1D-13, 1.0D-13, -2.0D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.097917 1 Sb s 5 -1.899200 1 Sb s + 34 -1.279275 1 Sb dxx 37 -1.279275 1 Sb dyy + 39 -1.279275 1 Sb dzz 28 -0.502885 1 Sb dxx + 31 -0.502885 1 Sb dyy 33 -0.502885 1 Sb dzz + 4 -0.406705 1 Sb s 3 -0.336971 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 9.044995D-02 + MO Center= 2.1D-13, -8.8D-14, 5.5D-14, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.187596 1 Sb px 16 1.114997 1 Sb px + 20 -0.508797 1 Sb py 17 -0.477693 1 Sb py + 13 -0.377293 1 Sb px 21 0.314521 1 Sb pz + 18 0.295294 1 Sb pz 10 0.160891 1 Sb px + 14 0.161642 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 9.044995D-02 + MO Center= 8.7D-15, -2.3D-15, -3.7D-14, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.290963 1 Sb pz 18 1.212045 1 Sb pz + 15 -0.410132 1 Sb pz 19 -0.309822 1 Sb px + 16 -0.290882 1 Sb px 12 0.174895 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 9.044995D-02 + MO Center= 1.1D-15, -1.0D-14, 3.2D-16, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.226255 1 Sb py 17 1.151293 1 Sb py + 19 0.511672 1 Sb px 16 0.480393 1 Sb px + 14 -0.389575 1 Sb py 11 0.166129 1 Sb py + 13 -0.162555 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.191175D-01 + MO Center= -4.8D-15, -2.9D-15, 4.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.977612 1 Sb dzz 34 -0.610566 1 Sb dxx + 38 0.548585 1 Sb dyz 37 -0.367046 1 Sb dyy + 33 -0.312383 1 Sb dzz 28 0.195098 1 Sb dxx + 36 -0.186469 1 Sb dxz 32 -0.175293 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 2.191175D-01 + MO Center= -8.5D-16, -2.1D-14, -5.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.050029 1 Sb dyz 37 0.775765 1 Sb dyy + 35 -0.519988 1 Sb dxy 34 -0.485421 1 Sb dxx + 32 -0.335523 1 Sb dyz 39 -0.290344 1 Sb dzz + 31 -0.247885 1 Sb dyy 36 0.214510 1 Sb dxz + 29 0.166155 1 Sb dxy 28 0.155110 1 Sb dxx + + Vector 34 Occ=0.000000D+00 E= 2.191175D-01 + MO Center= -1.0D-15, -5.9D-15, 2.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.116103 1 Sb dyz 34 0.681298 1 Sb dxx + 37 -0.587439 1 Sb dyy 35 -0.583376 1 Sb dxy + 32 -0.356636 1 Sb dyz 28 -0.217700 1 Sb dxx + 36 0.200786 1 Sb dxz 31 0.187708 1 Sb dyy + 29 0.186410 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.191175D-01 + MO Center= 3.7D-15, -7.3D-16, -1.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.706206 1 Sb dxz 35 0.562031 1 Sb dxy + 30 -0.545195 1 Sb dxz 24 0.183446 1 Sb dxz + 29 -0.179589 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.191175D-01 + MO Center= -2.2D-15, -4.4D-15, 1.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.528266 1 Sb dxy 38 0.782929 1 Sb dyz + 29 -0.488337 1 Sb dxy 36 -0.479804 1 Sb dxz + 32 -0.250174 1 Sb dyz 23 0.164314 1 Sb dxy + 39 -0.164117 1 Sb dzz 30 0.153315 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 7.172710D-01 + MO Center= -3.1D-15, -2.4D-16, 1.4D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.752719 1 Sb s 34 -2.617770 1 Sb dxx + 37 -2.617770 1 Sb dyy 39 -2.617770 1 Sb dzz + 28 -1.117221 1 Sb dxx 31 -1.117221 1 Sb dyy + 33 -1.117221 1 Sb dzz 5 0.850128 1 Sb s + 4 -0.667200 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.939310D+01 + MO Center= -1.2D-16, 7.5D-17, 5.4D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.042906 1 Sb dxy 22 0.726667 1 Sb dxx + 27 -0.611215 1 Sb dzz 26 0.150358 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.496414D+00 + MO Center= -3.5D-16, 4.1D-16, 1.9D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.239181 1 Sb s 3 0.689111 1 Sb s + 2 -0.253468 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.885633D+00 + MO Center= -2.3D-16, 1.9D-16, -2.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.154602 1 Sb pz 12 -0.674205 1 Sb pz + 13 -0.213163 1 Sb px 9 -0.195934 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.885633D+00 + MO Center= 2.6D-16, 3.8D-16, -8.1D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.144835 1 Sb px 10 -0.668501 1 Sb px + 15 0.199725 1 Sb pz 7 -0.194276 1 Sb px + 14 -0.182785 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.885633D+00 + MO Center= -1.1D-16, 8.9D-17, -9.7D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.159799 1 Sb py 11 -0.677240 1 Sb py + 8 -0.196816 1 Sb py 13 0.166918 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.335048D+00 + MO Center= 2.8D-16, -1.2D-16, 2.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.548938 1 Sb dxy 23 -0.572175 1 Sb dxy + 33 0.523483 1 Sb dzz 31 -0.469366 1 Sb dyy + 27 -0.193374 1 Sb dzz 25 0.173383 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.335048D+00 + MO Center= -2.9D-16, -5.2D-16, -3.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.934556 1 Sb dxy 33 -0.850477 1 Sb dzz + 31 0.604837 1 Sb dyy 30 0.473719 1 Sb dxz + 23 -0.345224 1 Sb dxy 27 0.314165 1 Sb dzz + 28 0.245639 1 Sb dxx 25 -0.223426 1 Sb dyy + 24 -0.174991 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.335048D+00 + MO Center= 4.2D-16, -3.8D-17, 2.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.762954 1 Sb dxz 24 -0.651233 1 Sb dxz + 29 -0.319458 1 Sb dxy 32 -0.241305 1 Sb dyz + 33 0.204149 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.335048D+00 + MO Center= -1.5D-16, -6.6D-17, -1.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.003656 1 Sb dxx 31 -0.706812 1 Sb dyy + 32 -0.429274 1 Sb dyz 22 -0.370749 1 Sb dxx + 33 -0.296845 1 Sb dzz 25 0.261095 1 Sb dyy + 26 0.158573 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.335048D+00 + MO Center= 2.8D-16, 3.5D-16, -2.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.775906 1 Sb dyz 26 -0.656017 1 Sb dyz + 28 0.243969 1 Sb dxx 30 0.239481 1 Sb dxz + 31 -0.163662 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-3.969010D-01 + MO Center= -6.3D-15, 1.9D-14, 1.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.657063 1 Sb s 6 0.490146 1 Sb s + 4 0.484732 1 Sb s 3 0.217418 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.380894D-01 + MO Center= 1.4D-14, 4.4D-15, 6.3D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.748110 1 Sb px 13 -0.381918 1 Sb px + 19 -0.348846 1 Sb px 17 -0.199297 1 Sb py + 10 0.169981 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-1.380894D-01 + MO Center= -6.5D-15, -2.1D-15, 5.6D-16, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.757560 1 Sb py 14 -0.386742 1 Sb py + 20 -0.353252 1 Sb py 16 0.194178 1 Sb px + 11 0.172128 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-1.380894D-01 + MO Center= -2.8D-15, 9.6D-15, 1.1D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.772744 1 Sb pz 15 -0.394494 1 Sb pz + 21 -0.360332 1 Sb pz 12 0.175578 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.095012D-01 + MO Center= -1.8D-13, -2.3D-15, -1.2D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.956644 1 Sb s 5 -1.921659 1 Sb s + 34 -1.215431 1 Sb dxx 37 -1.215431 1 Sb dyy + 39 -1.215431 1 Sb dzz 28 -0.473967 1 Sb dxx + 31 -0.473967 1 Sb dyy 33 -0.473967 1 Sb dzz + 4 -0.388832 1 Sb s 3 -0.337494 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.366378D-01 + MO Center= 7.0D-15, -3.0D-14, 1.1D-13, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.282807 1 Sb pz 18 1.231992 1 Sb pz + 15 -0.421255 1 Sb pz 20 -0.309012 1 Sb py + 17 -0.296771 1 Sb py 12 0.179989 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.366378D-01 + MO Center= 1.4D-13, -4.5D-14, -1.7D-14, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.251787 1 Sb px 16 1.202201 1 Sb px + 13 -0.411068 1 Sb px 20 -0.392395 1 Sb py + 17 -0.376852 1 Sb py 10 0.175636 1 Sb px + 21 -0.154749 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.366378D-01 + MO Center= 2.5D-14, 7.5D-14, 1.4D-14, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.222878 1 Sb py 17 1.174436 1 Sb py + 19 0.417268 1 Sb px 14 -0.401575 1 Sb py + 16 0.400738 1 Sb px 21 0.274500 1 Sb pz + 18 0.263626 1 Sb pz 11 0.171580 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.472073D-01 + MO Center= 2.3D-15, -1.3D-14, 4.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.919388 1 Sb dzz 37 -0.782388 1 Sb dyy + 38 -0.486293 1 Sb dyz 33 -0.289100 1 Sb dzz + 31 0.246021 1 Sb dyy 35 0.202583 1 Sb dxy + 36 -0.181701 1 Sb dxz 32 0.152914 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 2.472073D-01 + MO Center= -4.1D-15, -4.9D-15, 2.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.310713 1 Sb dyz 36 0.853228 1 Sb dxz + 35 -0.496259 1 Sb dxy 37 -0.431241 1 Sb dyy + 32 -0.412152 1 Sb dyz 34 0.272057 1 Sb dxx + 30 -0.268296 1 Sb dxz 39 0.159184 1 Sb dzz + 29 0.156048 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.472073D-01 + MO Center= 1.1D-15, -3.8D-15, -2.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.994230 1 Sb dxx 37 -0.530725 1 Sb dyy + 39 -0.463505 1 Sb dzz 38 -0.407631 1 Sb dyz + 28 -0.312634 1 Sb dxx 35 0.294393 1 Sb dxy + 36 -0.200142 1 Sb dxz 31 0.166886 1 Sb dyy + + Vector 35 Occ=0.000000D+00 E= 2.472073D-01 + MO Center= 4.2D-15, -4.0D-15, -5.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.435617 1 Sb dxz 35 0.975449 1 Sb dxy + 38 -0.475195 1 Sb dyz 30 -0.451428 1 Sb dxz + 29 -0.306729 1 Sb dxy 24 0.151653 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 2.472073D-01 + MO Center= 2.6D-15, -4.4D-15, 2.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.391906 1 Sb dxy 38 0.957320 1 Sb dyz + 36 -0.633103 1 Sb dxz 29 -0.437683 1 Sb dxy + 32 -0.301028 1 Sb dyz 30 0.199078 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 7.019821D-01 + MO Center= 2.6D-15, -8.7D-17, 1.6D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.897393 1 Sb s 34 -2.658553 1 Sb dxx + 37 -2.658553 1 Sb dyy 39 -2.658553 1 Sb dzz + 28 -1.158794 1 Sb dxx 31 -1.158794 1 Sb dyy + 33 -1.158794 1 Sb dzz 5 0.837457 1 Sb s + 4 -0.720893 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 8 9 12 + overlap 1.000 1.000 0.722 0.959 0.764 1.000 0.773 0.915 0.745 0.715 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 10 13 15 16 18 17 20 19 + overlap 0.667 0.690 0.707 0.664 1.000 0.855 0.967 0.866 0.817 0.940 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 23 23 21 24 27 26 25 28 30 29 + overlap 0.795 0.562 0.804 1.000 0.782 0.787 0.932 1.000 0.932 0.918 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 32 33 35 36 37 38 39 + overlap 0.983 0.706 0.696 0.849 0.914 0.968 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7504 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.04E-4 3.06E-4 3.07E-4 5.12E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.24 0.0 0.0 0.0 +dft:xcrho 54 63 84 0.39 0.40 0.41 0.39 0.40 0.42 4.95E-3 0.0 0.0 0.0 +dft:tabcd 53 62 84 0.25 0.26 0.28 0.25 0.26 0.28 3.31E-3 0.0 0.0 0.0 +dft:ebf 54 63 84 5.90E-2 6.35E-2 6.80E-2 6.09E-2 6.38E-2 7.12E-2 8.47E-4 0.0 0.0 0.0 +dft:excf 53 62 84 3.10E-2 3.37E-2 3.90E-2 3.35E-2 3.67E-2 4.07E-2 4.84E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 3.47E-3 3.47E-3 3.48E-3 2.67E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.63E-5 5.08E-5 5.41E-5 9.02E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.94E-3 1.94E-3 1.95E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.25E-3 6.00E-3 6.16E-3 6.17E-3 6.17E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.24 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 5.25E-3 6.00E-3 5.72E-3 5.83E-3 5.86E-3 6.44E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 1.00E-2 1.30E-2 1.30E-2 1.30E-2 1.30E-2 1.30E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 1.20D-04s + + + Task times cpu: 1.6s wall: 1.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F T T F 0.000000 1.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M11 gradient correction 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.43 + Beta : 0.57 + Gamma : 0.25 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 49.5 + Time prior to 1st pass: 49.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6311.5275578413 -6.31D+03 9.99D-03 1.81D+00 49.8 + 7.52D-03 1.81D+00 + d= 0,ls=0.0,diis 2 -6311.5463204729 -1.88D-02 1.19D-03 5.79D-04 50.1 + 7.67D-04 3.28D-04 + d= 0,ls=0.0,diis 3 -6311.5465176984 -1.97D-04 3.50D-04 1.28D-05 50.4 + 2.48D-04 1.09D-05 + d= 0,ls=0.0,diis 4 -6311.5465276289 -9.93D-06 7.09D-05 1.14D-06 50.7 + 4.91D-05 2.86D-07 + d= 0,ls=0.0,diis 5 -6311.5465281473 -5.18D-07 2.23D-05 2.78D-08 51.0 + 1.35D-05 6.00D-09 + d= 0,ls=0.0,diis 6 -6311.5465281757 -2.84D-08 2.19D-06 2.08D-10 51.4 + 2.42D-06 2.24D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6311.546528175666 + One electron energy = -8690.020952844974 + Coulomb energy = 2540.831845846838 + Exchange-Corr. energy = -162.357421177531 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000095112 + + Total iterative time = 1.9s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.985453D+01 + MO Center= 1.9D-17, -1.8D-17, -5.8D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.890241 1 Sb dzz 22 -0.692052 1 Sb dxx + 23 0.554968 1 Sb dxy 25 -0.198189 1 Sb dyy + 24 -0.182958 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.374313D+00 + MO Center= -1.7D-16, -5.1D-17, -9.2D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.180552 1 Sb s 3 0.699520 1 Sb s + 2 -0.264697 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.943544D+00 + MO Center= -6.1D-17, 1.4D-16, -4.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.974094 1 Sb py 15 0.619951 1 Sb pz + 11 -0.577597 1 Sb py 12 -0.367605 1 Sb pz + 13 0.178373 1 Sb px 8 -0.169383 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.943544D+00 + MO Center= 3.3D-16, 5.1D-16, -2.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.102150 1 Sb px 10 -0.653528 1 Sb px + 15 -0.385230 1 Sb pz 12 0.228425 1 Sb pz + 7 -0.191650 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.943544D+00 + MO Center= -1.7D-16, -1.2D-16, -2.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.912291 1 Sb pz 14 -0.643643 1 Sb py + 12 -0.540950 1 Sb pz 11 0.381653 1 Sb py + 13 0.344187 1 Sb px 10 -0.204088 1 Sb px + 9 -0.158636 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.489768D+00 + MO Center= 5.6D-16, -1.7D-15, -6.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.750062 1 Sb dyz 26 -0.641742 1 Sb dyz + 29 -0.532051 1 Sb dxy 23 0.195101 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.489768D+00 + MO Center= 7.3D-16, -5.6D-17, 2.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.829912 1 Sb dxz 24 -0.671023 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.489768D+00 + MO Center= 6.2D-17, 2.2D-16, 3.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.751605 1 Sb dxy 23 -0.642308 1 Sb dxy + 32 0.530373 1 Sb dyz 26 -0.194486 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.489768D+00 + MO Center= -3.3D-17, -3.9D-17, 1.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.045851 1 Sb dyy 33 -0.668090 1 Sb dzz + 25 -0.383510 1 Sb dyy 28 -0.377762 1 Sb dxx + 27 0.244986 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.489768D+00 + MO Center= 1.1D-16, 3.0D-17, 2.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.986402 1 Sb dxx 33 -0.820893 1 Sb dzz + 22 -0.361710 1 Sb dxx 27 0.301019 1 Sb dzz + 31 -0.165509 1 Sb dyy 32 -0.150075 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-6.072512D-01 + MO Center= 6.8D-16, -4.1D-16, 3.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.606000 1 Sb s 6 0.558681 1 Sb s + 4 0.506293 1 Sb s 3 0.232830 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.947838D-01 + MO Center= 2.3D-16, 2.3D-15, -3.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.856646 1 Sb pz 15 -0.437408 1 Sb pz + 21 -0.287078 1 Sb pz 12 0.198365 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.947838D-01 + MO Center= -1.0D-15, 7.9D-17, 1.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.620061 1 Sb px 17 0.591106 1 Sb py + 13 -0.316606 1 Sb px 14 -0.301821 1 Sb py + 19 -0.207794 1 Sb px 20 -0.198091 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-2.947838D-01 + MO Center= 1.9D-16, -1.7D-15, 3.6D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.620112 1 Sb py 16 0.591075 1 Sb px + 14 0.316632 1 Sb py 13 -0.301805 1 Sb px + 20 0.207811 1 Sb py 19 -0.198080 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.639950D-01 + MO Center= 4.9D-13, 4.6D-15, -5.9D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.070598 1 Sb s 5 -1.909183 1 Sb s + 34 -1.273130 1 Sb dxx 37 -1.273130 1 Sb dyy + 39 -1.273130 1 Sb dzz 28 -0.508053 1 Sb dxx + 31 -0.508053 1 Sb dyy 33 -0.508053 1 Sb dzz + 4 -0.442531 1 Sb s 3 -0.355059 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.049127D-01 + MO Center= -2.3D-15, -1.0D-14, 3.0D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.274212 1 Sb pz 18 1.160406 1 Sb pz + 20 -0.408706 1 Sb py 15 -0.397696 1 Sb pz + 17 -0.372203 1 Sb py 12 0.172885 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.049127D-01 + MO Center= -3.6D-13, 2.1D-13, 4.9D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.158604 1 Sb px 16 1.055124 1 Sb px + 20 -0.657787 1 Sb py 17 -0.599037 1 Sb py + 13 -0.361613 1 Sb px 14 0.205303 1 Sb py + 10 0.157199 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.049127D-01 + MO Center= -1.2D-13, -2.1D-13, -7.7D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.093733 1 Sb py 17 0.996047 1 Sb py + 19 0.669546 1 Sb px 16 0.609746 1 Sb px + 21 0.389143 1 Sb pz 18 0.354386 1 Sb pz + 14 -0.341366 1 Sb py 13 -0.208973 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.287384D-01 + MO Center= -1.3D-14, 6.1D-16, 1.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.035983 1 Sb dzz 34 -0.620039 1 Sb dxx + 37 -0.415944 1 Sb dyy 33 -0.339465 1 Sb dzz + 28 0.203171 1 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.287384D-01 + MO Center= -1.1D-14, 2.0D-15, 1.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.956105 1 Sb dyy 34 -0.838270 1 Sb dxx + 31 -0.313291 1 Sb dyy 28 0.274680 1 Sb dxx + + Vector 34 Occ=0.000000D+00 E= 3.287384D-01 + MO Center= -8.7D-16, 4.1D-17, -2.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.793359 1 Sb dxz 30 -0.587638 1 Sb dxz + 38 -0.208836 1 Sb dyz 24 0.197082 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.287384D-01 + MO Center= -6.8D-16, -1.6D-15, 1.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.709409 1 Sb dyz 32 -0.560129 1 Sb dyz + 35 -0.542796 1 Sb dxy 36 0.211496 1 Sb dxz + 26 0.187856 1 Sb dyz 29 0.177860 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.287384D-01 + MO Center= -1.5D-15, 2.2D-17, -4.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.721953 1 Sb dxy 29 -0.564240 1 Sb dxy + 38 0.543825 1 Sb dyz 23 0.189235 1 Sb dxy + 32 -0.178198 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 8.473854D-01 + MO Center= 1.6D-14, 2.5D-16, 1.2D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.750147 1 Sb s 34 -2.603612 1 Sb dxx + 37 -2.603612 1 Sb dyy 39 -2.603612 1 Sb dzz + 28 -1.066470 1 Sb dxx 31 -1.066470 1 Sb dyy + 33 -1.066470 1 Sb dzz 5 0.812434 1 Sb s + 4 -0.549961 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.985239D+01 + MO Center= 5.5D-16, -5.2D-16, -1.9D-15, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.884551 1 Sb dyy 27 -0.697546 1 Sb dzz + 24 0.411864 1 Sb dxz 23 0.387077 1 Sb dxy + 26 0.188925 1 Sb dyz 22 -0.187004 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-5.363437D+00 + MO Center= -2.3D-18, 7.0D-17, 2.8D-13, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191477 1 Sb s 3 0.700336 1 Sb s + 2 -0.264932 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.930235D+00 + MO Center= 2.8D-16, -1.2D-16, 1.2D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.081973 1 Sb px 10 -0.641665 1 Sb px + 14 -0.439300 1 Sb py 11 0.260527 1 Sb py + 7 -0.188181 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-3.930235D+00 + MO Center= 2.5D-14, 6.4D-14, -7.3D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.097967 1 Sb pz 12 -0.651150 1 Sb pz + 14 -0.369418 1 Sb py 11 0.219084 1 Sb py + 9 -0.190963 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.930235D+00 + MO Center= -2.6D-14, -6.4D-14, 9.1D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.016958 1 Sb py 11 -0.603108 1 Sb py + 13 0.413926 1 Sb px 15 0.397642 1 Sb pz + 10 -0.245479 1 Sb px 12 -0.235822 1 Sb pz + 8 -0.176873 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.476694D+00 + MO Center= 4.9D-15, 1.2D-14, -2.0D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.818998 1 Sb dxy 23 -0.666841 1 Sb dxy + 30 -0.253708 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.476694D+00 + MO Center= -3.0D-15, -1.3D-14, -9.1D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.821999 1 Sb dxz 24 -0.667941 1 Sb dxz + 29 0.253783 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.476694D+00 + MO Center= 3.3D-15, 1.6D-14, -2.2D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.019286 1 Sb dyy 28 -0.636087 1 Sb dxx + 32 -0.447517 1 Sb dyz 33 -0.383198 1 Sb dzz + 25 -0.373668 1 Sb dyy 22 0.233188 1 Sb dxx + 26 0.164059 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.476694D+00 + MO Center= -1.5D-15, 2.9D-14, -1.1D-13, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.927603 1 Sb dzz 32 -0.783500 1 Sb dyz + 28 -0.680961 1 Sb dxx 27 -0.340057 1 Sb dzz + 26 0.287229 1 Sb dyz 22 0.249639 1 Sb dxx + 31 -0.246643 1 Sb dyy + + Vector 23 Occ=1.000000D+00 E=-1.476694D+00 + MO Center= -3.8D-15, -4.5D-14, -8.3D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.601529 1 Sb dyz 26 -0.587117 1 Sb dyz + 28 -0.510110 1 Sb dxx 33 0.347935 1 Sb dzz + 22 0.187005 1 Sb dxx 31 0.162175 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-5.001309D-01 + MO Center= 3.6D-17, -3.2D-16, 5.9D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.684914 1 Sb s 4 0.560657 1 Sb s + 6 0.468310 1 Sb s 3 0.252044 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-8.467078D-03 + MO Center= 4.1D-15, 5.0D-15, -8.1D-12, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.692251 1 Sb pz 21 -0.457438 1 Sb pz + 15 -0.380712 1 Sb pz 12 0.173780 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-8.467078D-03 + MO Center= 3.1D-15, -3.2D-15, -2.5D-12, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.636759 1 Sb px 19 -0.420769 1 Sb px + 13 -0.350193 1 Sb px 17 -0.271570 1 Sb py + 20 0.179453 1 Sb py 10 0.159850 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-8.467078D-03 + MO Center= 1.2D-14, -2.6D-14, -2.5D-12, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.636759 1 Sb py 20 -0.420769 1 Sb py + 14 -0.350193 1 Sb py 16 0.271569 1 Sb px + 19 -0.179452 1 Sb px 11 0.159850 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 2.016693D-01 + MO Center= -5.5D-15, 2.5D-15, 4.4D-10, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.256825 1 Sb s 5 -1.841303 1 Sb s + 34 -1.350311 1 Sb dxx 37 -1.350311 1 Sb dyy + 39 -1.350311 1 Sb dzz 28 -0.557971 1 Sb dxx + 31 -0.557971 1 Sb dyy 33 -0.557971 1 Sb dzz + 4 -0.472050 1 Sb s 3 -0.346917 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.409020D-01 + MO Center= 6.6D-15, -1.3D-14, -4.3D-10, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.320687 1 Sb pz 21 1.291956 1 Sb pz + 15 -0.471929 1 Sb pz 12 0.206338 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.409020D-01 + MO Center= -4.6D-16, 1.1D-14, 1.2D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.320529 1 Sb py 20 1.291801 1 Sb py + 14 -0.471872 1 Sb py 11 0.206313 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.409020D-01 + MO Center= -2.5D-15, -1.6D-16, 1.2D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.320529 1 Sb px 19 1.291801 1 Sb px + 13 -0.471872 1 Sb px 10 0.206313 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 4.174194D-01 + MO Center= -1.0D-14, 1.4D-14, 8.8D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.979603 1 Sb dxx 37 -0.799417 1 Sb dyy + 28 -0.314406 1 Sb dxx 31 0.256575 1 Sb dyy + 39 -0.180186 1 Sb dzz + + Vector 33 Occ=0.000000D+00 E= 4.174194D-01 + MO Center= 2.5D-16, 8.4D-15, 2.8D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.027118 1 Sb dzz 37 -0.669605 1 Sb dyy + 34 -0.357513 1 Sb dxx 33 -0.329656 1 Sb dzz + 31 0.214911 1 Sb dyy + + Vector 34 Occ=0.000000D+00 E= 4.174194D-01 + MO Center= 2.6D-14, -2.3D-14, 6.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.805886 1 Sb dxy 29 -0.579603 1 Sb dxy + 23 0.193948 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 4.174194D-01 + MO Center= -4.3D-15, 2.8D-14, 2.4D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.787227 1 Sb dxz 30 -0.573614 1 Sb dxz + 38 -0.260159 1 Sb dyz 24 0.191944 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 4.174194D-01 + MO Center= -3.3D-14, -4.8D-15, 2.4D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.787132 1 Sb dyz 32 -0.573584 1 Sb dyz + 36 0.260446 1 Sb dxz 26 0.191934 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 8.948074D-01 + MO Center= 5.4D-16, -2.4D-16, -1.1D-11, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.594457 1 Sb s 34 -2.565596 1 Sb dxx + 37 -2.565596 1 Sb dyy 39 -2.565596 1 Sb dzz + 28 -1.044507 1 Sb dxx 31 -1.044507 1 Sb dyy + 33 -1.044507 1 Sb dzz 5 0.839066 1 Sb s + 4 -0.538534 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 8 9 7 13 + overlap 1.000 1.000 0.842 0.902 0.881 1.000 0.911 0.928 0.966 0.918 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 10 11 12 15 18 16 17 23 20 + overlap 0.851 0.820 0.893 0.763 1.000 0.961 0.861 0.871 0.773 0.975 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 21 22 24 25 27 26 28 29 31 + overlap 0.917 0.921 0.790 0.999 0.992 0.911 0.911 0.999 0.943 0.865 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 33 32 35 36 34 37 38 39 + overlap 0.817 0.959 0.959 1.000 0.958 0.958 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7528 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.07E-4 3.09E-4 3.10E-4 5.17E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.9 1.9 1.9 1.9 1.9 1.9 0.32 0.0 0.0 0.0 +dft:xcrho 54 63 66 0.39 0.40 0.42 0.39 0.40 0.42 6.36E-3 0.0 0.0 0.0 +dft:tabcd 53 62 66 0.25 0.26 0.27 0.25 0.26 0.27 4.13E-3 0.0 0.0 0.0 +dft:ebf 54 63 66 5.80E-2 6.27E-2 6.50E-2 6.19E-2 6.40E-2 6.65E-2 1.01E-3 0.0 0.0 0.0 +dft:excf 53 62 66 3.60E-2 3.77E-2 4.00E-2 3.50E-2 3.67E-2 3.81E-2 5.78E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.75E-3 4.00E-3 3.35E-3 3.35E-3 3.36E-3 2.58E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.84E-5 5.03E-5 5.22E-5 8.70E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.93E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 6.15E-3 6.15E-3 6.15E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.9 1.9 1.9 1.9 1.9 1.9 0.32 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.00E-3 4.00E-3 5.70E-3 5.79E-3 5.83E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.07E-2 1.30E-2 1.25E-2 1.25E-2 1.25E-2 1.25E-2 0.0 0.0 0.0 +dft:scf 1 1 1 2.1 2.1 2.1 2.1 2.1 2.1 2.1 0.0 0.0 0.0 +dft:total 1 1 1 2.1 2.1 2.1 2.1 2.1 2.1 2.1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 2.00D-04s + + + Task times cpu: 2.1s wall: 2.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F T T F 0.000000 1.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + LC-wPBE(h)Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 51.6 + Time prior to 1st pass: 51.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6312.0093258350 -6.31D+03 1.08D-02 8.50D-01 51.9 + 7.10D-03 8.51D-01 + d= 0,ls=0.0,diis 2 -6312.0268016907 -1.75D-02 1.75D-03 1.09D-03 52.1 + 1.44D-03 3.31D-04 + d= 0,ls=0.0,diis 3 -6312.0272660858 -4.64D-04 5.97D-04 3.74D-05 52.4 + 5.53D-04 2.87D-05 + d= 0,ls=0.0,diis 4 -6312.0273012490 -3.52D-05 1.50D-04 3.78D-06 52.7 + 2.48D-04 2.30D-06 + d= 0,ls=0.0,diis 5 -6312.0273049226 -3.67D-06 4.09D-05 6.91D-08 53.0 + 8.98D-05 1.41D-07 + d= 0,ls=0.0,diis 6 -6312.0273051674 -2.45D-07 5.28D-06 1.26D-09 53.3 + 1.36D-05 3.20D-09 + d= 0,ls=0.0,diis 7 -6312.0273051719 -4.51D-09 8.70D-07 3.71D-11 53.6 + 7.47D-07 8.85D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6312.027305171869 + One electron energy = -8691.034718026334 + Coulomb energy = 2541.890188134641 + Exchange-Corr. energy = -162.882775280175 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000078942 + + Total iterative time = 2.0s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.938409D+01 + MO Center= 4.7D-17, -3.9D-17, -2.1D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.064037 1 Sb dxz 23 1.048342 1 Sb dxy + 26 0.851281 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.199156D+00 + MO Center= -5.9D-17, 3.3D-16, 2.0D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.193148 1 Sb s 3 0.695657 1 Sb s + 2 -0.265401 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.790275D+00 + MO Center= -3.3D-16, -6.5D-17, -6.0D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.161636 1 Sb pz 12 -0.689328 1 Sb pz + 9 -0.202058 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.790275D+00 + MO Center= 4.9D-16, -4.6D-16, 8.7D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.852668 1 Sb px 14 -0.793118 1 Sb py + 10 -0.505983 1 Sb px 11 0.470645 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.790275D+00 + MO Center= 2.0D-16, -7.5D-16, 8.2D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.849063 1 Sb py 13 0.800172 1 Sb px + 11 -0.503844 1 Sb py 10 -0.474831 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.417888D+00 + MO Center= 4.7D-17, 1.1D-16, -1.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.022935 1 Sb dyy 33 -0.750305 1 Sb dzz + 25 -0.377880 1 Sb dyy 27 0.277169 1 Sb dzz + 28 -0.272630 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.417888D+00 + MO Center= 4.3D-16, 1.6D-16, -9.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.023781 1 Sb dxx 33 -0.747995 1 Sb dzz + 22 -0.378193 1 Sb dxx 27 0.276315 1 Sb dzz + 31 -0.275786 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.417888D+00 + MO Center= -1.1D-16, -3.9D-17, -5.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.743297 1 Sb dxy 23 -0.643987 1 Sb dxy + 32 0.557233 1 Sb dyz 26 -0.205846 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.417888D+00 + MO Center= 2.0D-16, -8.8D-17, -1.2D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.708014 1 Sb dyz 26 -0.630953 1 Sb dyz + 29 -0.512887 1 Sb dxy 30 -0.432434 1 Sb dxz + 23 0.189464 1 Sb dxy 24 0.159745 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.417888D+00 + MO Center= 6.2D-16, 7.8D-17, 2.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.778368 1 Sb dxz 24 -0.656943 1 Sb dxz + 32 0.373556 1 Sb dyz 29 -0.255395 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-5.965373D-01 + MO Center= 8.7D-16, 8.6D-16, -3.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.606634 1 Sb s 6 0.528999 1 Sb s + 4 0.495885 1 Sb s 3 0.226649 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.977092D-01 + MO Center= -9.2D-16, -5.6D-15, 5.9D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.752787 1 Sb pz 17 0.449630 1 Sb py + 15 -0.379387 1 Sb pz 14 -0.226603 1 Sb py + 21 -0.223774 1 Sb pz 12 0.171887 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.977092D-01 + MO Center= -6.6D-15, -8.9D-15, 6.3D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.579179 1 Sb px 17 -0.542716 1 Sb py + 18 0.379534 1 Sb pz 13 -0.291893 1 Sb px + 14 0.273516 1 Sb py 15 -0.191277 1 Sb pz + 19 -0.172167 1 Sb px 20 0.161328 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-2.977092D-01 + MO Center= 3.2D-15, -8.0D-15, -3.0D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.658336 1 Sb px 17 0.526619 1 Sb py + 13 -0.331786 1 Sb px 14 -0.265404 1 Sb py + 18 -0.251598 1 Sb pz 19 -0.195697 1 Sb px + 20 -0.156543 1 Sb py 10 0.150320 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.754869D-01 + MO Center= 9.1D-14, 4.0D-14, -1.1D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.069885 1 Sb s 5 -1.902118 1 Sb s + 34 -1.273649 1 Sb dxx 37 -1.273649 1 Sb dyy + 39 -1.273649 1 Sb dzz 28 -0.516349 1 Sb dxx + 31 -0.516349 1 Sb dyy 33 -0.516349 1 Sb dzz + 4 -0.457060 1 Sb s 3 -0.353575 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.086928D-01 + MO Center= -5.5D-14, 1.5D-14, -2.0D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.253234 1 Sb px 16 1.121469 1 Sb px + 20 -0.488107 1 Sb py 17 -0.436787 1 Sb py + 13 -0.380427 1 Sb px 10 0.165186 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.086928D-01 + MO Center= -9.7D-15, -1.6D-14, 2.6D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.220568 1 Sb pz 18 1.092237 1 Sb pz + 20 -0.515293 1 Sb py 17 -0.461115 1 Sb py + 15 -0.370511 1 Sb pz 19 -0.233857 1 Sb px + 16 -0.209269 1 Sb px 12 0.160880 1 Sb pz + 14 0.156420 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.086928D-01 + MO Center= 6.4D-15, -7.9D-14, -2.7D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.142903 1 Sb py 17 1.022738 1 Sb py + 21 0.564851 1 Sb pz 18 0.505462 1 Sb pz + 19 0.429789 1 Sb px 16 0.384601 1 Sb px + 14 -0.346936 1 Sb py 15 -0.171464 1 Sb pz + 11 0.150643 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.195635D-01 + MO Center= -3.5D-16, -5.4D-16, 1.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.932892 1 Sb dxx 39 -0.869596 1 Sb dzz + 28 -0.308254 1 Sb dxx 33 0.287339 1 Sb dzz + + Vector 33 Occ=0.000000D+00 E= 3.195635D-01 + MO Center= -4.5D-15, 5.4D-14, -2.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.040667 1 Sb dyy 39 -0.575149 1 Sb dzz + 34 -0.465517 1 Sb dxx 31 -0.343866 1 Sb dyy + 33 0.190046 1 Sb dzz 28 0.153820 1 Sb dxx + + Vector 34 Occ=0.000000D+00 E= 3.195635D-01 + MO Center= -4.0D-16, -1.1D-15, -3.7D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.657989 1 Sb dxz 38 0.556120 1 Sb dyz + 30 -0.547848 1 Sb dxz 35 -0.450313 1 Sb dxy + 24 0.185051 1 Sb dxz 32 -0.183758 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.195635D-01 + MO Center= -4.1D-15, -6.6D-16, -2.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.592605 1 Sb dxy 38 0.837620 1 Sb dyz + 29 -0.526243 1 Sb dxy 32 -0.276774 1 Sb dyz + 23 0.177754 1 Sb dxy 36 0.151601 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 3.195635D-01 + MO Center= -1.9D-14, 1.2D-14, 3.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.500034 1 Sb dyz 35 -0.722363 1 Sb dxy + 36 -0.699334 1 Sb dxz 32 -0.495655 1 Sb dyz + 29 0.238690 1 Sb dxy 30 0.231080 1 Sb dxz + 26 0.167422 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 8.379597D-01 + MO Center= -2.2D-15, -1.1D-15, 4.0D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.741867 1 Sb s 34 -2.594722 1 Sb dxx + 37 -2.594722 1 Sb dyy 39 -2.594722 1 Sb dzz + 28 -1.038623 1 Sb dxx 31 -1.038623 1 Sb dyy + 33 -1.038623 1 Sb dzz 5 0.789982 1 Sb s + 4 -0.500049 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.938198D+01 + MO Center= -5.0D-17, -5.4D-16, -3.7D-18, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.863378 1 Sb dxx 25 -0.855872 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.194230D+00 + MO Center= 1.4D-16, 2.1D-16, 2.7D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.186777 1 Sb s 3 0.695204 1 Sb s + 2 -0.265424 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.784923D+00 + MO Center= -1.9D-17, 7.1D-17, -7.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.033146 1 Sb pz 12 -0.612926 1 Sb pz + 14 0.548342 1 Sb py 11 -0.325311 1 Sb py + 9 -0.179652 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.784923D+00 + MO Center= -1.4D-16, -7.6D-17, 5.1D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.924325 1 Sb py 11 -0.548367 1 Sb py + 15 -0.512097 1 Sb pz 13 0.503386 1 Sb px + 12 0.303808 1 Sb pz 10 -0.298640 1 Sb px + 8 -0.160729 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.784923D+00 + MO Center= -6.4D-16, -1.7D-16, 3.6D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.055780 1 Sb px 10 -0.626354 1 Sb px + 14 -0.463641 1 Sb py 11 0.275061 1 Sb py + 15 0.200959 1 Sb pz 7 -0.183588 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.406098D+00 + MO Center= -5.7D-19, 5.4D-17, 2.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.924896 1 Sb dyy 33 -0.917892 1 Sb dzz + 25 -0.341500 1 Sb dyy 27 0.338914 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.406098D+00 + MO Center= -3.5D-17, 1.9D-16, -2.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.063934 1 Sb dxx 33 -0.538032 1 Sb dzz + 31 -0.525901 1 Sb dyy 22 -0.392837 1 Sb dxx + 27 0.198658 1 Sb dzz 25 0.194179 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.406098D+00 + MO Center= 2.6D-16, -6.7D-16, 8.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.821270 1 Sb dxy 23 -0.672470 1 Sb dxy + 32 0.259120 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.406098D+00 + MO Center= 3.8D-16, 9.4D-17, -3.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.786431 1 Sb dxz 24 -0.659606 1 Sb dxz + 32 0.450396 1 Sb dyz 26 -0.166300 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.406098D+00 + MO Center= -4.0D-17, -3.1D-16, 3.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.768053 1 Sb dyz 26 -0.652820 1 Sb dyz + 30 -0.439129 1 Sb dxz 29 -0.277786 1 Sb dxy + 24 0.162140 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-4.626134D-01 + MO Center= 5.1D-16, 2.0D-15, 3.0D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.635268 1 Sb s 4 0.581023 1 Sb s + 6 0.560902 1 Sb s 3 0.242360 1 Sb s + + Vector 25 Occ=0.000000D+00 E= 8.907636D-03 + MO Center= -7.2D-17, 3.6D-15, 6.0D-15, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.600245 1 Sb py 20 -0.478359 1 Sb py + 14 -0.336140 1 Sb py 18 -0.208932 1 Sb pz + 21 0.166506 1 Sb pz 11 0.153456 1 Sb py + + Vector 26 Occ=0.000000D+00 E= 8.907636D-03 + MO Center= -7.5D-15, 8.3D-16, 3.4D-16, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.635523 1 Sb px 19 -0.506473 1 Sb px + 13 -0.355896 1 Sb px 10 0.162474 1 Sb px + + Vector 27 Occ=0.000000D+00 E= 8.907636D-03 + MO Center= -4.1D-16, 2.4D-16, -1.5D-14, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.602864 1 Sb pz 21 -0.480446 1 Sb pz + 15 -0.337607 1 Sb pz 17 0.210638 1 Sb py + 20 -0.167866 1 Sb py 12 0.154125 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 2.083836D-01 + MO Center= -3.6D-13, -5.0D-14, -3.0D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.259394 1 Sb s 5 -1.841437 1 Sb s + 34 -1.356702 1 Sb dxx 37 -1.356702 1 Sb dyy + 39 -1.356702 1 Sb dzz 28 -0.572762 1 Sb dxx + 31 -0.572762 1 Sb dyy 33 -0.572762 1 Sb dzz + 4 -0.505746 1 Sb s 3 -0.350804 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.496004D-01 + MO Center= 3.2D-13, 8.9D-14, 9.4D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.248846 1 Sb px 19 1.179435 1 Sb px + 13 -0.447697 1 Sb px 18 0.365866 1 Sb pz + 17 0.349411 1 Sb py 21 0.345531 1 Sb pz + 20 0.329991 1 Sb py 10 0.195661 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.496004D-01 + MO Center= 4.0D-15, -2.2D-14, 6.1D-15, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.263770 1 Sb py 20 1.193530 1 Sb py + 14 -0.453047 1 Sb py 18 -0.403848 1 Sb pz + 21 -0.381403 1 Sb pz 16 -0.235274 1 Sb px + 19 -0.222197 1 Sb px 11 0.197999 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.496004D-01 + MO Center= 2.5D-14, -1.7D-14, -6.9D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.232319 1 Sb pz 21 1.163827 1 Sb pz + 16 -0.447875 1 Sb px 15 -0.441772 1 Sb pz + 19 -0.422982 1 Sb px 17 0.310418 1 Sb py + 20 0.293165 1 Sb py 12 0.193072 1 Sb pz + 13 0.160558 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 4.300954D-01 + MO Center= 5.7D-16, -1.1D-14, 2.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.011973 1 Sb dyy 39 -0.724183 1 Sb dzz + 31 -0.320569 1 Sb dyy 34 -0.287790 1 Sb dxx + 33 0.229404 1 Sb dzz + + Vector 33 Occ=0.000000D+00 E= 4.300954D-01 + MO Center= 1.0D-14, 2.6D-15, 2.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.002370 1 Sb dxx 39 -0.750418 1 Sb dzz + 28 -0.317527 1 Sb dxx 37 -0.251951 1 Sb dyy + 33 0.237714 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 4.300954D-01 + MO Center= 7.1D-16, 6.7D-17, -1.0D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.736471 1 Sb dxz 30 -0.550072 1 Sb dxz + 35 -0.469879 1 Sb dxy 24 0.185023 1 Sb dxz + 38 0.163048 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 4.300954D-01 + MO Center= -1.2D-15, 8.3D-16, 2.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.741162 1 Sb dxy 29 -0.551558 1 Sb dxy + 36 0.476845 1 Sb dxz 23 0.185522 1 Sb dxy + 30 -0.151053 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 4.300954D-01 + MO Center= 8.5D-17, -1.5D-15, -5.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.797899 1 Sb dyz 32 -0.569531 1 Sb dyz + 26 0.191568 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 8.932124D-01 + MO Center= 6.6D-15, 6.2D-16, 8.5D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.573552 1 Sb s 34 -2.554520 1 Sb dxx + 37 -2.554520 1 Sb dyy 39 -2.554520 1 Sb dzz + 28 -1.016226 1 Sb dxx 31 -1.016226 1 Sb dyy + 33 -1.016226 1 Sb dzz 5 0.816262 1 Sb s + 4 -0.492258 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 14 + overlap 1.000 1.000 0.795 0.706 0.806 1.000 0.934 0.922 0.987 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 12 11 10 15 16 18 17 19 20 + overlap 1.000 0.603 0.728 0.850 1.000 0.824 0.910 0.837 0.968 0.968 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 23 22 24 27 25 26 28 29 31 + overlap 0.977 0.991 0.986 0.999 0.958 0.772 0.796 0.999 0.762 0.785 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 33 32 34 35 36 37 38 39 + overlap 0.619 0.983 0.983 0.975 0.857 0.835 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7527 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 1.00E-3 1.00E-3 1.00E-3 3.64E-4 3.67E-4 3.68E-4 5.26E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 7 7 7 1.9 1.9 2.0 2.0 2.0 2.0 0.28 0.0 0.0 0.0 +dft:xcrho 56 73 98 0.19 0.20 0.22 0.20 0.20 0.21 2.16E-3 0.0 0.0 0.0 +dft:tabcd 55 73 98 0.27 0.29 0.29 0.28 0.29 0.30 3.02E-3 0.0 0.0 0.0 +dft:ebf 56 73 98 6.50E-2 7.25E-2 7.90E-2 7.14E-2 7.41E-2 7.62E-2 7.78E-4 0.0 0.0 0.0 +dft:excf 55 73 98 8.90E-2 9.37E-2 9.70E-2 8.98E-2 9.57E-2 0.10 1.02E-3 0.0 0.0 0.0 +dft:diag 15 15 15 2.00E-3 2.50E-3 3.00E-3 3.85E-3 3.85E-3 3.85E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 5.39E-5 5.87E-5 6.25E-5 8.92E-6 0.0 0.0 0.0 +dft:bld12 14 14 14 2.00E-3 2.75E-3 3.00E-3 2.28E-3 2.28E-3 2.28E-3 1.63E-4 0.0 0.0 0.0 +dft:diis 7 7 7 6.00E-3 7.25E-3 8.00E-3 7.23E-3 7.24E-3 7.24E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 7 7 7 1.9 2.0 2.0 2.0 2.0 2.0 0.28 0.0 0.0 0.0 +dft:dgemm 106 106 106 5.00E-3 5.75E-3 6.00E-3 6.61E-3 6.74E-3 6.79E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.00E-2 1.20E-2 1.26E-2 1.27E-2 1.27E-2 1.27E-2 0.0 0.0 0.0 +dft:scf 1 1 1 2.1 2.1 2.2 2.2 2.2 2.2 2.2 0.0 0.0 0.0 +dft:total 1 1 1 2.2 2.2 2.2 2.2 2.2 2.2 2.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.66D+02 + with a timing overhead of 9.31D-05s + + + Task times cpu: 2.2s wall: 2.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F T T F 0.000000 1.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + VS98 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 53.8 + Time prior to 1st pass: 53.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.0363779371 -6.32D+03 1.93D-02 2.08D+00 54.0 + 1.40D-02 2.09D+00 + d= 0,ls=0.0,diis 2 -6315.0610504418 -2.47D-02 6.93D-03 4.53D-03 54.2 + 8.19D-03 2.56D-03 + d= 0,ls=0.0,diis 3 -6315.0629425375 -1.89D-03 2.39D-03 1.53D-03 54.5 + 2.02D-03 1.19D-03 + d= 0,ls=0.0,diis 4 -6315.0637319162 -7.89D-04 1.12D-04 1.19D-06 54.7 + 1.73D-04 1.40D-06 + d= 0,ls=0.0,diis 5 -6315.0637332021 -1.29D-06 5.77D-06 1.03D-08 54.9 + 5.46D-05 1.59D-08 + d= 0,ls=0.0,diis 6 -6315.0637332182 -1.62D-08 8.97D-07 9.15D-11 55.2 + 6.84D-07 5.12D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.063733218220 + One electron energy = -8692.554645452934 + Coulomb energy = 2543.450414695657 + Exchange-Corr. energy = -165.959502460943 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000071869 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.946411D+01 + MO Center= -4.4D-17, -1.3D-16, 1.2D-15, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.944890 1 Sb dzz 25 -0.705482 1 Sb dyy + 22 -0.239408 1 Sb dxx 26 -0.152575 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.116690D+00 + MO Center= -1.6D-16, 8.0D-16, -4.0D-14, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.202579 1 Sb s 3 0.688558 1 Sb s + 2 -0.268186 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.699986D+00 + MO Center= -8.8D-16, -2.9D-16, 1.8D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.168642 1 Sb pz 12 -0.694330 1 Sb pz + 9 -0.203730 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.699986D+00 + MO Center= 3.2D-16, 6.1D-16, -1.6D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.134769 1 Sb py 11 -0.674205 1 Sb py + 13 -0.281049 1 Sb px 8 -0.197825 1 Sb py + 10 0.166981 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.699986D+00 + MO Center= 6.7D-16, 6.7D-16, -1.6D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.134565 1 Sb px 10 -0.674084 1 Sb px + 14 0.280576 1 Sb py 7 -0.197790 1 Sb px + 11 -0.166700 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.308691D+00 + MO Center= 6.6D-16, 1.5D-15, 1.4D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.044591 1 Sb dzz 28 -0.615478 1 Sb dxx + 31 -0.429113 1 Sb dyy 27 -0.385439 1 Sb dzz + 32 0.234301 1 Sb dyz 22 0.227102 1 Sb dxx + 25 0.158336 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.308691D+00 + MO Center= -1.8D-17, -8.8D-16, 1.0D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.819559 1 Sb dyz 26 -0.671390 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.308691D+00 + MO Center= -1.3D-17, -1.1D-16, 1.0D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.831639 1 Sb dxz 24 -0.675848 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.308691D+00 + MO Center= -3.5D-16, -2.1D-16, 2.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.944131 1 Sb dyy 28 -0.842024 1 Sb dxx + 29 -0.388121 1 Sb dxy 25 -0.348371 1 Sb dyy + 22 0.310695 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.308691D+00 + MO Center= -7.3D-17, -3.2D-16, 1.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.794548 1 Sb dxy 23 -0.662162 1 Sb dxy + 31 0.211583 1 Sb dyy 28 -0.171563 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-4.604526D-01 + MO Center= -2.9D-16, 1.5D-14, -5.3D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.638532 1 Sb s 4 0.577538 1 Sb s + 6 0.393134 1 Sb s 3 0.242254 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.925068D-01 + MO Center= -7.1D-15, 1.2D-14, 2.9D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.890464 1 Sb pz 15 -0.447518 1 Sb pz + 21 -0.249501 1 Sb pz 12 0.202920 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-1.925068D-01 + MO Center= -1.1D-15, -3.7D-15, -1.7D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.829650 1 Sb py 14 -0.416955 1 Sb py + 16 0.323430 1 Sb px 20 -0.232462 1 Sb py + 11 0.189062 1 Sb py 13 -0.162545 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-1.925068D-01 + MO Center= 5.6D-15, 3.6D-15, -1.7D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.829686 1 Sb px 13 -0.416973 1 Sb px + 17 -0.323438 1 Sb py 19 -0.232471 1 Sb px + 10 0.189070 1 Sb px 14 0.162549 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.131059D-01 + MO Center= -3.9D-13, -9.2D-15, -4.8D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.705980 1 Sb s 5 -1.919046 1 Sb s + 34 -1.105433 1 Sb dxx 37 -1.105433 1 Sb dyy + 39 -1.105433 1 Sb dzz 28 -0.460303 1 Sb dxx + 31 -0.460303 1 Sb dyy 33 -0.460303 1 Sb dzz + 4 -0.430916 1 Sb s 3 -0.348249 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.506302D-01 + MO Center= 1.2D-14, -6.8D-15, 4.8D-12, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.347636 1 Sb pz 18 1.196004 1 Sb pz + 15 -0.404914 1 Sb pz 12 0.175955 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.506302D-01 + MO Center= 2.5D-13, -1.7D-13, 2.3D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.139486 1 Sb px 16 1.011274 1 Sb px + 20 -0.719511 1 Sb py 17 -0.638554 1 Sb py + 13 -0.342373 1 Sb px 14 0.216186 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.506302D-01 + MO Center= 1.2D-13, 1.7D-13, 2.8D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.139493 1 Sb py 17 1.011281 1 Sb py + 19 0.719512 1 Sb px 16 0.638555 1 Sb px + 14 -0.342375 1 Sb py 13 -0.216187 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.187151D-01 + MO Center= 4.6D-15, -7.8D-15, 1.8D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.042624 1 Sb dzz 34 -0.524376 1 Sb dxx + 37 -0.518248 1 Sb dyy 33 -0.342114 1 Sb dzz + 28 0.172062 1 Sb dxx 31 0.170051 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 2.187151D-01 + MO Center= 3.5D-16, -4.9D-16, 1.3D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.588759 1 Sb dxz 38 0.858527 1 Sb dyz + 30 -0.521316 1 Sb dxz 32 -0.281706 1 Sb dyz + 24 0.175750 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.187151D-01 + MO Center= 9.2D-15, -1.3D-14, 1.6D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.588681 1 Sb dyz 36 -0.858392 1 Sb dxz + 32 -0.521290 1 Sb dyz 30 0.281662 1 Sb dxz + 26 0.175742 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.187151D-01 + MO Center= 2.1D-15, 5.1D-15, -1.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.895508 1 Sb dxx 37 -0.898811 1 Sb dyy + 28 -0.293841 1 Sb dxx 31 0.294925 1 Sb dyy + 35 -0.202767 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.187151D-01 + MO Center= -1.4D-15, -2.7D-15, -7.0D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.794497 1 Sb dxy 29 -0.588824 1 Sb dxy + 23 0.198509 1 Sb dxy + + Vector 37 Occ=0.000000D+00 E= 7.717132D-01 + MO Center= 5.6D-15, 1.8D-15, 1.3D-14, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.986501 1 Sb s 34 -2.629092 1 Sb dxx + 37 -2.629092 1 Sb dyy 39 -2.629092 1 Sb dzz + 28 -0.951416 1 Sb dxx 31 -0.951416 1 Sb dyy + 33 -0.951416 1 Sb dzz 5 0.561043 1 Sb s + 4 -0.323214 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.946136D+01 + MO Center= -2.9D-17, 1.6D-16, 1.9D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.631749 1 Sb dxy 22 -0.242296 1 Sb dxx + 25 0.237001 1 Sb dyy 26 0.197760 1 Sb dyz + 24 0.159910 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.112327D+00 + MO Center= -2.1D-16, 1.1D-15, -4.5D-14, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.193702 1 Sb s 3 0.687946 1 Sb s + 2 -0.268241 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.694928D+00 + MO Center= -3.0D-15, -3.3D-16, 1.6D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.166696 1 Sb pz 12 -0.692912 1 Sb pz + 9 -0.203297 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.694928D+00 + MO Center= 1.3D-16, -8.3D-16, -1.8D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.137473 1 Sb py 11 -0.675555 1 Sb py + 13 -0.276914 1 Sb px 8 -0.198205 1 Sb py + 10 0.164462 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.694928D+00 + MO Center= 3.1D-15, 1.3D-15, -1.8D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.133604 1 Sb px 10 -0.673258 1 Sb px + 14 0.275903 1 Sb py 7 -0.197530 1 Sb px + 11 -0.163861 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.294512D+00 + MO Center= -1.8D-16, -2.6D-16, 6.9D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.056871 1 Sb dzz 28 -0.635908 1 Sb dxx + 31 -0.420963 1 Sb dyy 27 -0.389772 1 Sb dzz + 22 0.234521 1 Sb dxx 25 0.155250 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.294512D+00 + MO Center= -8.2D-17, 5.6D-17, 4.2D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.837681 1 Sb dxz 24 -0.677733 1 Sb dxz + 32 0.152071 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.294512D+00 + MO Center= 1.0D-16, -3.1D-16, 3.9D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.837615 1 Sb dyz 26 -0.677709 1 Sb dyz + 30 -0.152538 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.294512D+00 + MO Center= 5.9D-16, -2.6D-16, -5.9D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.767716 1 Sb dxy 23 -0.651930 1 Sb dxy + 31 0.262893 1 Sb dyy 28 -0.261403 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.294512D+00 + MO Center= 1.5D-16, -1.8D-15, 1.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.942000 1 Sb dyy 28 -0.812980 1 Sb dxx + 29 -0.521022 1 Sb dxy 25 -0.347407 1 Sb dyy + 22 0.299825 1 Sb dxx 23 0.192152 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-3.378130D-01 + MO Center= -5.2D-15, 9.7D-15, -1.7D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.677277 1 Sb s 6 0.649684 1 Sb s + 5 0.599119 1 Sb s 3 0.249659 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-5.552309D-02 + MO Center= -1.4D-15, 6.4D-15, -7.5D-13, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.663562 1 Sb px 17 -0.365982 1 Sb py + 13 -0.349824 1 Sb px 19 -0.343144 1 Sb px + 14 0.192943 1 Sb py 20 0.189258 1 Sb py + 10 0.159033 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-5.552309D-02 + MO Center= 3.2D-15, -2.6D-14, -7.5D-13, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.663566 1 Sb py 16 0.365987 1 Sb px + 14 -0.349827 1 Sb py 20 -0.343146 1 Sb py + 13 -0.192945 1 Sb px 19 -0.189261 1 Sb px + 11 0.159034 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-5.552309D-02 + MO Center= -1.4D-15, 6.1D-16, 4.5D-13, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.757797 1 Sb pz 15 -0.399505 1 Sb pz + 21 -0.391876 1 Sb pz 12 0.181618 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.661473D-01 + MO Center= -2.8D-14, 1.3D-13, -8.4D-12, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.113594 1 Sb s 5 -1.819200 1 Sb s + 34 -1.295707 1 Sb dxx 37 -1.295707 1 Sb dyy + 39 -1.295707 1 Sb dzz 28 -0.597259 1 Sb dxx + 31 -0.597259 1 Sb dyy 33 -0.597259 1 Sb dzz + 4 -0.590845 1 Sb s 3 -0.358649 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.055076D-01 + MO Center= -7.1D-14, -1.4D-14, 7.5D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.290395 1 Sb px 16 1.261773 1 Sb px + 13 -0.440550 1 Sb px 20 0.244079 1 Sb py + 17 0.238666 1 Sb py 10 0.192002 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.055076D-01 + MO Center= 2.7D-14, -1.5D-13, 7.4D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.290441 1 Sb py 17 1.261818 1 Sb py + 14 -0.440566 1 Sb py 19 -0.244102 1 Sb px + 16 -0.238687 1 Sb px 11 0.192008 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.055076D-01 + MO Center= 7.5D-14, 2.2D-14, 8.6D-12, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.313275 1 Sb pz 18 1.284145 1 Sb pz + 15 -0.448362 1 Sb pz 12 0.195406 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 3.993203D-01 + MO Center= -9.3D-15, 3.0D-14, -2.6D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.881984 1 Sb dxx 37 -0.882990 1 Sb dyy + 35 -0.384367 1 Sb dxy 28 -0.276975 1 Sb dxx + 31 0.277291 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 3.993203D-01 + MO Center= 8.3D-15, -6.8D-15, 2.2D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.764977 1 Sb dxy 29 -0.554266 1 Sb dxy + 37 -0.192701 1 Sb dyy 34 0.191640 1 Sb dxx + 23 0.186036 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 3.993203D-01 + MO Center= -5.7D-16, 1.3D-15, 6.9D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.780148 1 Sb dyz 32 -0.559030 1 Sb dyz + 36 0.306350 1 Sb dxz 26 0.187635 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.993203D-01 + MO Center= 6.0D-15, 1.8D-15, 6.9D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.780158 1 Sb dxz 30 -0.559034 1 Sb dxz + 38 -0.306361 1 Sb dyz 24 0.187636 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 3.993203D-01 + MO Center= -3.6D-15, -9.1D-15, 9.2D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.042875 1 Sb dzz 34 -0.522485 1 Sb dxx + 37 -0.520390 1 Sb dyy 33 -0.327500 1 Sb dzz + 28 0.164079 1 Sb dxx 31 0.163421 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 9.011485D-01 + MO Center= 1.8D-16, 8.2D-16, 4.9D-14, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.638502 1 Sb s 34 -2.542803 1 Sb dxx + 37 -2.542803 1 Sb dyy 39 -2.542803 1 Sb dzz + 28 -0.891196 1 Sb dxx 31 -0.891196 1 Sb dyy + 33 -0.891196 1 Sb dzz 5 0.624209 1 Sb s + 4 -0.270158 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 14 + overlap 1.000 1.000 1.000 0.925 0.925 1.000 0.998 0.985 0.985 0.818 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 10 11 13 15 16 17 18 19 21 + overlap 0.821 0.731 0.716 0.969 1.000 0.998 1.000 0.998 0.988 0.991 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 23 22 24 27 26 25 28 31 29 + overlap 0.996 0.997 0.996 0.999 0.994 0.986 0.986 0.998 0.994 0.727 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 36 35 34 32 33 37 38 39 + overlap 0.727 1.000 0.786 0.786 0.995 0.995 0.997 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7532 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.08E-4 3.09E-4 3.10E-4 5.16E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:xcrho 48 61 90 0.40 0.41 0.42 0.40 0.41 0.42 4.66E-3 0.0 0.0 0.0 +dft:tabcd 48 61 90 0.25 0.27 0.27 0.25 0.27 0.27 3.02E-3 0.0 0.0 0.0 +dft:ebf 48 61 90 6.20E-2 6.50E-2 7.00E-2 6.14E-2 6.44E-2 6.80E-2 7.56E-4 0.0 0.0 0.0 +dft:excf 48 61 90 1.00E-2 1.20E-2 1.60E-2 1.18E-2 1.28E-2 1.33E-2 1.48E-4 0.0 0.0 0.0 +dft:diag 13 13 13 4.00E-3 4.75E-3 5.00E-3 3.34E-3 3.34E-3 3.34E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.94E-5 5.15E-5 5.60E-5 9.34E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 1.91E-3 1.91E-3 1.92E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 6.13E-3 6.14E-3 6.14E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.00E-3 4.00E-3 5.66E-3 5.77E-3 5.81E-3 6.38E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.00E-3 1.05E-2 1.20E-2 1.24E-2 1.24E-2 1.24E-2 1.24E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 1.6s wall: 1.6s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 T F F F F 1.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN I Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 55.4 + Time prior to 1st pass: 55.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6317.5171140138 -6.32D+03 1.18D-02 1.79D-02 55.5 + 3.85D-03 6.93D-03 + d= 0,ls=0.0,diis 2 -6317.5344987943 -1.74D-02 2.78D-03 1.83D-03 55.6 + 1.40D-03 5.90D-04 + d= 0,ls=0.0,diis 3 -6317.5356651466 -1.17D-03 1.58D-03 1.50D-04 55.8 + 9.53D-04 4.93D-05 + d= 0,ls=0.0,diis 4 -6317.5358657885 -2.01D-04 2.24D-04 1.97D-06 55.9 + 3.44D-04 4.82D-06 + d= 0,ls=0.0,diis 5 -6317.5358725042 -6.72D-06 3.04D-05 6.08D-08 56.0 + 7.66D-05 1.77D-07 + d= 0,ls=0.0,diis 6 -6317.5358726966 -1.92D-07 1.70D-06 7.54D-10 56.1 + 1.29D-06 4.12D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6317.535872696581 + One electron energy = -8693.484926904510 + Coulomb energy = 2544.460056914109 + Exchange-Corr. energy = -168.511002706180 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000056461 + + Total iterative time = 0.8s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.091412D+01 + MO Center= 4.7D-16, 9.1D-17, -1.0D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.202895 1 Sb dxy 22 0.584159 1 Sb dxx + 26 -0.549653 1 Sb dyz 27 -0.474430 1 Sb dzz + 24 0.243834 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-6.149701D+00 + MO Center= 2.4D-16, 1.1D-16, -2.7D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191298 1 Sb s 3 0.701201 1 Sb s + 2 -0.260043 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.532295D+00 + MO Center= 2.2D-16, -1.6D-16, 3.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.866214 1 Sb px 14 0.627693 1 Sb py + 10 -0.510477 1 Sb px 15 -0.477364 1 Sb pz + 11 -0.369912 1 Sb py 12 0.281320 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.532295D+00 + MO Center= 7.4D-16, -1.9D-19, -9.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.890365 1 Sb py 13 -0.741070 1 Sb px + 11 -0.524710 1 Sb py 10 0.436727 1 Sb px + 15 -0.173975 1 Sb pz 8 -0.153344 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.532295D+00 + MO Center= -1.3D-16, -4.1D-16, -1.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.055489 1 Sb pz 12 -0.622021 1 Sb pz + 14 0.430643 1 Sb py 13 0.269611 1 Sb px + 11 -0.253786 1 Sb py 9 -0.181783 1 Sb pz + 10 -0.158887 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.763476D+00 + MO Center= -7.4D-16, 1.8D-16, 2.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.311077 1 Sb dxy 32 -0.839290 1 Sb dyz + 28 -0.556972 1 Sb dxx 23 -0.479561 1 Sb dxy + 33 0.328558 1 Sb dzz 26 0.306992 1 Sb dyz + 31 0.228414 1 Sb dyy 22 0.203727 1 Sb dxx + 30 -0.165416 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.763476D+00 + MO Center= -9.4D-16, 1.3D-17, 5.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.893993 1 Sb dxx 29 0.688659 1 Sb dxy + 32 -0.674533 1 Sb dyz 33 -0.507571 1 Sb dzz + 31 -0.386422 1 Sb dyy 22 -0.327002 1 Sb dxx + 23 -0.251895 1 Sb dxy 26 0.246728 1 Sb dyz + 30 -0.223117 1 Sb dxz 27 0.185658 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.763476D+00 + MO Center= 6.7D-17, 9.8D-17, 1.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.407057 1 Sb dyz 29 1.030531 1 Sb dxy + 26 -0.514668 1 Sb dyz 23 -0.376944 1 Sb dxy + 33 -0.322472 1 Sb dzz 31 0.257570 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.763476D+00 + MO Center= 1.2D-17, 7.5D-17, -4.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.921018 1 Sb dyy 33 -0.811374 1 Sb dzz + 32 -0.485191 1 Sb dyz 25 -0.336887 1 Sb dyy + 27 0.296782 1 Sb dzz 29 -0.295691 1 Sb dxy + 26 0.177471 1 Sb dyz 30 0.176875 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.763476D+00 + MO Center= 2.8D-16, 8.5D-17, 3.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.811756 1 Sb dxz 24 -0.662698 1 Sb dxz + 29 0.220848 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-7.331793D-01 + MO Center= -5.1D-16, 1.3D-15, 8.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.670654 1 Sb s 6 0.439612 1 Sb s + 4 0.432067 1 Sb s 3 0.225881 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.652479D-01 + MO Center= 2.9D-15, 1.4D-15, 7.2D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.882684 1 Sb py 14 -0.436629 1 Sb py + 16 0.242390 1 Sb px 20 -0.213237 1 Sb py + 11 0.195812 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-3.652479D-01 + MO Center= -2.4D-15, -1.1D-15, -2.4D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.788818 1 Sb px 18 0.413728 1 Sb pz + 13 -0.390197 1 Sb px 17 -0.211215 1 Sb py + 15 -0.204655 1 Sb pz 19 -0.190561 1 Sb px + 10 0.174989 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.652479D-01 + MO Center= 2.8D-15, 3.6D-15, -2.7D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.816525 1 Sb pz 15 -0.403902 1 Sb pz + 16 -0.396269 1 Sb px 21 -0.197255 1 Sb pz + 13 0.196019 1 Sb px 12 0.181136 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.698994D-01 + MO Center= -2.1D-14, 5.2D-15, 1.0D-15, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.186470 1 Sb s 5 -1.894765 1 Sb s + 34 -1.320059 1 Sb dxx 37 -1.320059 1 Sb dyy + 39 -1.320059 1 Sb dzz 28 -0.513314 1 Sb dxx + 31 -0.513314 1 Sb dyy 33 -0.513314 1 Sb dzz + 4 -0.412448 1 Sb s 3 -0.344611 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.056990D-01 + MO Center= 6.2D-15, 9.8D-15, 7.9D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.202191 1 Sb pz 18 1.046169 1 Sb pz + 19 0.506661 1 Sb px 16 0.440906 1 Sb px + 20 0.357106 1 Sb py 15 -0.349274 1 Sb pz + 17 0.310760 1 Sb py 12 0.150075 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.056990D-01 + MO Center= 1.8D-14, 1.1D-14, -2.0D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.112427 1 Sb px 16 0.968055 1 Sb px + 21 -0.608647 1 Sb pz 18 -0.529656 1 Sb pz + 20 0.470689 1 Sb py 17 0.409603 1 Sb py + 13 -0.323195 1 Sb px 15 0.176831 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.056990D-01 + MO Center= 2.2D-14, -2.1D-14, 9.1D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.216725 1 Sb py 17 1.058817 1 Sb py + 19 -0.579046 1 Sb px 16 -0.503896 1 Sb px + 14 -0.353497 1 Sb py 13 0.168231 1 Sb px + 11 0.151890 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.259098D-01 + MO Center= -4.6D-15, 2.9D-15, 6.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.523262 1 Sb dxz 38 -0.719518 1 Sb dyz + 35 0.651511 1 Sb dxy 30 -0.486296 1 Sb dxz + 32 0.229704 1 Sb dyz 29 -0.207993 1 Sb dxy + 24 0.162247 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.259098D-01 + MO Center= -4.0D-15, -1.5D-14, -1.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.538996 1 Sb dyz 36 0.877520 1 Sb dxz + 32 -0.491320 1 Sb dyz 35 -0.352040 1 Sb dxy + 30 -0.280145 1 Sb dxz 26 0.163923 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 3.259098D-01 + MO Center= -1.9D-14, 2.2D-15, -7.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.647448 1 Sb dxy 38 0.613415 1 Sb dyz + 29 -0.525943 1 Sb dxy 36 -0.414877 1 Sb dxz + 32 -0.195831 1 Sb dyz 23 0.175475 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.259098D-01 + MO Center= 1.3D-17, -2.1D-16, -3.0D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.042662 1 Sb dxx 37 -0.537664 1 Sb dyy + 39 -0.504998 1 Sb dzz 28 -0.332866 1 Sb dxx + 31 0.171647 1 Sb dyy 33 0.161219 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 3.259098D-01 + MO Center= 4.0D-17, -2.2D-15, 1.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.912399 1 Sb dzz 37 0.893537 1 Sb dyy + 33 0.291280 1 Sb dzz 31 -0.285259 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 8.904784D-01 + MO Center= 3.2D-16, 1.2D-16, -1.5D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.694826 1 Sb s 34 -2.604399 1 Sb dxx + 37 -2.604399 1 Sb dyy 39 -2.604399 1 Sb dzz + 28 -1.132384 1 Sb dxx 31 -1.132384 1 Sb dyy + 33 -1.132384 1 Sb dzz 5 0.920984 1 Sb s + 4 -0.674989 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.091067D+01 + MO Center= -1.1D-16, -4.1D-17, -8.8D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.951725 1 Sb dzz 25 -0.556939 1 Sb dyy + 23 -0.408648 1 Sb dxy 22 -0.394785 1 Sb dxx + 26 -0.217256 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-6.134047D+00 + MO Center= 8.7D-17, 3.0D-16, 6.6D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.176563 1 Sb s 3 0.699822 1 Sb s + 2 -0.259699 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.514230D+00 + MO Center= -4.1D-16, -7.2D-16, -1.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.891143 1 Sb px 14 -0.667043 1 Sb py + 10 -0.525278 1 Sb px 11 0.393184 1 Sb py + 15 -0.364165 1 Sb pz 12 0.214654 1 Sb pz + 7 -0.153527 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-4.514230D+00 + MO Center= -6.6D-16, 4.8D-16, 8.3D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.957272 1 Sb py 13 0.567112 1 Sb px + 11 -0.564257 1 Sb py 15 -0.365669 1 Sb pz + 10 -0.334280 1 Sb px 12 0.215541 1 Sb pz + 8 -0.164920 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.514230D+00 + MO Center= 6.6D-18, 5.3D-16, 5.7D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.051366 1 Sb pz 12 -0.619720 1 Sb pz + 13 0.505912 1 Sb px 10 -0.298206 1 Sb px + 9 -0.181130 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.750900D+00 + MO Center= -1.9D-16, -6.9D-18, -1.6D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.030074 1 Sb dzz 31 -0.718225 1 Sb dyy + 27 -0.376617 1 Sb dzz 28 -0.311849 1 Sb dxx + 25 0.262598 1 Sb dyy 30 0.205822 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.750900D+00 + MO Center= 5.3D-16, -3.6D-17, 8.7D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.009626 1 Sb dxx 31 -0.752115 1 Sb dyy + 22 -0.369141 1 Sb dxx 25 0.274989 1 Sb dyy + 29 0.259627 1 Sb dxy 33 -0.257511 1 Sb dzz + 30 0.161254 1 Sb dxz 32 -0.150067 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.750900D+00 + MO Center= 1.7D-17, -2.6D-16, -3.8D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.792291 1 Sb dxy 23 -0.655300 1 Sb dxy + 32 0.274577 1 Sb dyz 30 0.230972 1 Sb dxz + 31 0.151138 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.750900D+00 + MO Center= -1.1D-16, -7.0D-17, -1.4D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.500467 1 Sb dxz 32 1.017919 1 Sb dyz + 24 -0.548603 1 Sb dxz 26 -0.372173 1 Sb dyz + 29 -0.353945 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.750900D+00 + MO Center= -1.1D-16, 7.0D-17, 3.9D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.505798 1 Sb dyz 30 -1.022488 1 Sb dxz + 26 -0.550552 1 Sb dyz 24 0.373844 1 Sb dxz + 31 -0.185120 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-5.328284D-01 + MO Center= -2.1D-16, 8.5D-16, -1.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.619305 1 Sb s 6 0.531724 1 Sb s + 4 0.487227 1 Sb s 3 0.225622 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-3.477654D-02 + MO Center= -2.9D-15, 1.9D-15, -2.1D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.477104 1 Sb py 17 0.444272 1 Sb py + 21 0.291087 1 Sb pz 18 -0.271056 1 Sb pz + 14 -0.262306 1 Sb py 19 0.190556 1 Sb px + 16 -0.177443 1 Sb px 15 0.160036 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-3.477654D-02 + MO Center= -4.1D-15, -1.1D-15, 3.5D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.530751 1 Sb px 16 0.494227 1 Sb px + 13 -0.291800 1 Sb px 21 0.252185 1 Sb pz + 18 -0.234831 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-3.477654D-02 + MO Center= -6.7D-16, 1.1D-15, -6.4D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.447596 1 Sb pz 18 0.416795 1 Sb pz + 20 -0.343024 1 Sb py 17 0.319418 1 Sb py + 15 -0.246083 1 Sb pz 14 -0.188590 1 Sb py + 19 -0.175111 1 Sb px 16 0.163061 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.698400D-01 + MO Center= -1.2D-13, -5.8D-14, -1.0D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.346336 1 Sb s 5 -1.876322 1 Sb s + 34 -1.396835 1 Sb dxx 37 -1.396835 1 Sb dyy + 39 -1.396835 1 Sb dzz 28 -0.545532 1 Sb dxx + 31 -0.545532 1 Sb dyy 33 -0.545532 1 Sb dzz + 4 -0.437814 1 Sb s 3 -0.347138 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.407851D-01 + MO Center= 8.7D-14, -3.4D-15, -2.3D-14, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.335792 1 Sb px 19 1.191979 1 Sb px + 13 -0.486265 1 Sb px 18 -0.365604 1 Sb pz + 21 -0.326242 1 Sb pz 10 0.211348 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.407851D-01 + MO Center= 7.2D-15, -3.4D-14, 3.0D-14, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.019535 1 Sb py 18 -0.915652 1 Sb pz + 20 0.909770 1 Sb py 21 -0.817071 1 Sb pz + 14 -0.371139 1 Sb py 15 0.333322 1 Sb pz + 16 -0.207985 1 Sb px 19 -0.185593 1 Sb px + 11 0.161310 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.407851D-01 + MO Center= 3.2D-14, 9.3D-14, 9.7D-14, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.974188 1 Sb pz 17 0.937313 1 Sb py + 21 0.869306 1 Sb pz 20 0.836401 1 Sb py + 15 -0.354631 1 Sb pz 14 -0.341208 1 Sb py + 16 0.305823 1 Sb px 19 0.272898 1 Sb px + 12 0.154135 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 3.986607D-01 + MO Center= 2.3D-15, 8.7D-16, -5.8D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.627775 1 Sb dxy 36 -0.686531 1 Sb dxz + 29 -0.497880 1 Sb dxy 38 -0.377216 1 Sb dyz + 30 0.209986 1 Sb dxz 23 0.165340 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 3.986607D-01 + MO Center= 5.4D-16, -6.5D-17, 3.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.638260 1 Sb dyz 35 0.585023 1 Sb dxy + 32 -0.501087 1 Sb dyz 36 0.486951 1 Sb dxz + 29 -0.178938 1 Sb dxy 26 0.166405 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 3.986607D-01 + MO Center= -6.9D-16, -4.6D-16, -2.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.598380 1 Sb dxz 38 -0.661121 1 Sb dyz + 35 0.520928 1 Sb dxy 30 -0.488889 1 Sb dxz + 32 0.202214 1 Sb dyz 24 0.162354 1 Sb dxz + 29 -0.159334 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.986607D-01 + MO Center= 1.8D-15, 1.5D-17, 7.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.018156 1 Sb dxx 39 -0.704871 1 Sb dzz + 37 -0.313285 1 Sb dyy 28 -0.311419 1 Sb dxx + 33 0.215596 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 3.986607D-01 + MO Center= 1.2D-16, 6.4D-16, -3.3D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.994791 1 Sb dyy 39 -0.768708 1 Sb dzz + 31 -0.304272 1 Sb dyy 33 0.235121 1 Sb dzz + 34 -0.226083 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.993299D-01 + MO Center= 1.7D-15, 7.2D-16, 1.1D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.549577 1 Sb s 34 -2.573188 1 Sb dxx + 37 -2.573188 1 Sb dyy 39 -2.573188 1 Sb dzz + 28 -1.141944 1 Sb dxx 31 -1.141944 1 Sb dyy + 33 -1.141944 1 Sb dzz 5 0.993730 1 Sb s + 4 -0.709400 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 8 7 12 + overlap 1.000 1.000 0.926 0.732 0.715 1.000 0.772 0.781 0.985 0.915 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 14 10 15 17 16 18 21 20 + overlap 0.935 0.896 0.806 0.735 1.000 0.923 0.868 0.940 0.666 0.849 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 19 22 24 25 25 26 28 31 29 + overlap 0.681 0.839 0.734 1.000 0.672 0.660 0.727 0.999 0.851 0.862 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 34 33 32 35 36 37 38 39 + overlap 0.752 0.996 0.840 0.838 0.972 0.972 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.07E-4 3.09E-4 3.11E-4 5.18E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 0.73 0.74 0.74 0.74 0.74 0.74 0.12 0.0 0.0 0.0 +dft:xcrho 42 63 78 6.10E-2 6.40E-2 6.80E-2 6.33E-2 6.51E-2 6.76E-2 8.67E-4 0.0 0.0 0.0 +dft:tabcd 42 63 78 4.90E-2 5.25E-2 5.70E-2 4.98E-2 5.17E-2 5.37E-2 6.89E-4 0.0 0.0 0.0 +dft:ebf 42 63 78 1.70E-2 1.90E-2 2.20E-2 1.87E-2 1.94E-2 2.02E-2 2.58E-4 0.0 0.0 0.0 +dft:excf 42 63 78 7.00E-3 1.17E-2 1.50E-2 1.16E-2 1.21E-2 1.26E-2 1.61E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.75E-3 4.00E-3 3.32E-3 3.33E-3 3.33E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.91E-5 5.21E-5 5.72E-5 9.54E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 1.92E-3 1.92E-3 1.92E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.50E-3 6.00E-3 6.19E-3 6.19E-3 6.20E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 0.73 0.74 0.74 0.74 0.74 0.74 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.75E-3 6.00E-3 5.68E-3 5.79E-3 5.83E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.05E-2 1.30E-2 1.30E-2 1.30E-2 1.30E-2 1.30E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.93 0.93 0.94 0.95 0.95 0.95 0.95 0.0 0.0 0.0 +dft:total 1 1 1 0.95 0.96 0.97 0.98 0.98 0.98 0.98 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 1.0s wall: 1.0s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 1.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 56.3 + Time prior to 1st pass: 56.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6318.5985778381 -6.32D+03 1.21D-02 1.90D-02 56.5 + 4.07D-03 7.41D-03 + d= 0,ls=0.0,diis 2 -6318.6170431469 -1.85D-02 2.88D-03 1.95D-03 56.6 + 1.38D-03 6.17D-04 + d= 0,ls=0.0,diis 3 -6318.6182766994 -1.23D-03 1.64D-03 1.62D-04 56.7 + 9.40D-04 5.05D-05 + d= 0,ls=0.0,diis 4 -6318.6184896947 -2.13D-04 2.33D-04 2.13D-06 56.8 + 3.48D-04 5.08D-06 + d= 0,ls=0.0,diis 5 -6318.6184968226 -7.13D-06 3.14D-05 6.46D-08 57.0 + 7.92D-05 1.92D-07 + d= 0,ls=0.0,diis 6 -6318.6184970306 -2.08D-07 1.70D-06 7.80D-10 57.1 + 1.40D-06 4.62D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6318.618497030579 + One electron energy = -8693.657294312359 + Coulomb energy = 2544.637537297951 + Exchange-Corr. energy = -169.598740016170 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000054236 + + Total iterative time = 0.8s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.093266D+01 + MO Center= -2.3D-16, -1.3D-16, -1.4D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.946289 1 Sb dzz 22 -0.670903 1 Sb dxx + 25 -0.275386 1 Sb dyy 26 0.252096 1 Sb dyz + 23 -0.233920 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-6.167824D+00 + MO Center= 4.4D-17, -8.4D-17, 1.6D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191572 1 Sb s 3 0.701214 1 Sb s + 2 -0.260051 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.550382D+00 + MO Center= 6.4D-16, -3.2D-16, 2.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.783232 1 Sb py 15 -0.626890 1 Sb pz + 13 0.604810 1 Sb px 11 -0.461568 1 Sb py + 12 0.369434 1 Sb pz 10 -0.356422 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-4.550382D+00 + MO Center= -2.8D-16, -9.7D-16, 1.2D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.839987 1 Sb py 15 0.758924 1 Sb pz + 11 -0.495015 1 Sb py 12 -0.447243 1 Sb pz + 13 -0.301156 1 Sb px 10 0.177475 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.550382D+00 + MO Center= 1.0D-16, -5.6D-17, -6.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.956947 1 Sb px 15 0.635044 1 Sb pz + 10 -0.563941 1 Sb px 12 -0.374239 1 Sb pz + 14 -0.230670 1 Sb py 7 -0.164808 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.781440D+00 + MO Center= 3.2D-16, 2.7D-15, 1.1D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.017874 1 Sb dxx 31 -0.696527 1 Sb dyy + 22 -0.372309 1 Sb dxx 29 -0.319825 1 Sb dxy + 33 -0.321347 1 Sb dzz 25 0.254769 1 Sb dyy + 30 -0.194847 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.781440D+00 + MO Center= -1.2D-16, 6.7D-17, 8.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.007834 1 Sb dzz 31 -0.793396 1 Sb dyy + 27 -0.368636 1 Sb dzz 25 0.290201 1 Sb dyy + 28 -0.214437 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.781440D+00 + MO Center= -7.1D-17, -2.1D-16, 9.8D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.552442 1 Sb dxy 32 -0.938832 1 Sb dyz + 23 -0.567838 1 Sb dxy 26 0.343397 1 Sb dyz + 28 0.179297 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.781440D+00 + MO Center= -1.1D-16, 2.3D-16, -2.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.581339 1 Sb dyz 29 0.931944 1 Sb dxy + 26 -0.578408 1 Sb dyz 23 -0.340878 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.781440D+00 + MO Center= 6.2D-16, 3.7D-17, -3.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.829544 1 Sb dxz 24 -0.669194 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-7.513713D-01 + MO Center= -7.5D-16, 2.4D-16, 1.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.673114 1 Sb s 4 0.432433 1 Sb s + 6 0.433403 1 Sb s 3 0.226289 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.829969D-01 + MO Center= 5.8D-16, -4.1D-15, -4.0D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.715018 1 Sb pz 17 0.546964 1 Sb py + 15 -0.353192 1 Sb pz 14 -0.270180 1 Sb py + 16 -0.186069 1 Sb px 21 -0.168585 1 Sb pz + 12 0.158371 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.829969D-01 + MO Center= -6.0D-16, 1.1D-15, 8.6D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.701349 1 Sb px 17 0.545818 1 Sb py + 13 -0.346440 1 Sb px 14 -0.269614 1 Sb py + 18 -0.235020 1 Sb pz 19 -0.165362 1 Sb px + 10 0.155344 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.829969D-01 + MO Center= 3.8D-16, -1.2D-15, 1.6D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.564385 1 Sb px 18 0.527785 1 Sb pz + 17 -0.497951 1 Sb py 13 -0.278785 1 Sb px + 15 -0.260706 1 Sb pz 14 0.245969 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.545745D-01 + MO Center= -8.8D-15, 3.1D-14, 8.5D-15, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.176847 1 Sb s 5 -1.896123 1 Sb s + 34 -1.315314 1 Sb dxx 37 -1.315314 1 Sb dyy + 39 -1.315314 1 Sb dzz 28 -0.510675 1 Sb dxx + 31 -0.510675 1 Sb dyy 33 -0.510675 1 Sb dzz + 4 -0.409414 1 Sb s 3 -0.344246 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.909024D-01 + MO Center= 4.7D-15, -4.8D-15, -1.4D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.218764 1 Sb pz 18 1.057341 1 Sb pz + 19 -0.554795 1 Sb px 16 -0.481313 1 Sb px + 15 -0.352557 1 Sb pz 20 0.195555 1 Sb py + 17 0.169654 1 Sb py 13 0.160488 1 Sb px + 12 0.151457 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.909024D-01 + MO Center= -9.7D-15, -2.0D-14, -1.2D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.289637 1 Sb py 17 1.118827 1 Sb py + 14 -0.373059 1 Sb py 21 -0.322383 1 Sb pz + 18 -0.279684 1 Sb pz 19 -0.253631 1 Sb px + 16 -0.220038 1 Sb px 11 0.160265 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.909024D-01 + MO Center= -1.2D-14, -2.6D-14, -1.5D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.208014 1 Sb px 16 1.048015 1 Sb px + 21 0.492045 1 Sb pz 18 0.426875 1 Sb pz + 20 0.360580 1 Sb py 13 -0.349447 1 Sb px + 17 0.312822 1 Sb py 10 0.150121 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.084479D-01 + MO Center= 1.9D-15, 1.4D-15, -2.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.417103 1 Sb dxy 38 -0.843029 1 Sb dyz + 36 -0.737305 1 Sb dxz 29 -0.452403 1 Sb dxy + 32 0.269133 1 Sb dyz 30 0.235381 1 Sb dxz + 23 0.150937 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 3.084479D-01 + MO Center= -2.8D-15, 1.0D-15, 1.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.568634 1 Sb dxz 38 -0.837042 1 Sb dyz + 30 -0.500778 1 Sb dxz 35 0.318192 1 Sb dxy + 32 0.267221 1 Sb dyz 24 0.167077 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.084479D-01 + MO Center= 2.4D-14, 2.1D-14, 3.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.360573 1 Sb dyz 35 1.073812 1 Sb dxy + 36 0.508199 1 Sb dxz 32 -0.434356 1 Sb dyz + 29 -0.342809 1 Sb dxy 30 -0.162240 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.084479D-01 + MO Center= -3.7D-17, 2.4D-17, -5.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.939864 1 Sb dzz 34 0.861232 1 Sb dxx + 33 0.300047 1 Sb dzz 28 -0.274944 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 3.084479D-01 + MO Center= 3.9D-16, -1.1D-15, -7.8D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.039864 1 Sb dyy 34 -0.588029 1 Sb dxx + 39 -0.451835 1 Sb dzz 31 -0.331971 1 Sb dyy + 28 0.187725 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.738149D-01 + MO Center= -1.2D-16, -1.4D-16, 1.1D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.702810 1 Sb s 34 -2.606139 1 Sb dxx + 37 -2.606139 1 Sb dyy 39 -2.606139 1 Sb dzz + 28 -1.131841 1 Sb dxx 31 -1.131841 1 Sb dyy + 33 -1.131841 1 Sb dzz 5 0.916544 1 Sb s + 4 -0.673252 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.092920D+01 + MO Center= 3.5D-16, -4.3D-18, -1.3D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.935472 1 Sb dzz 22 -0.753639 1 Sb dxx + 25 -0.181833 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-6.152112D+00 + MO Center= 2.7D-17, 2.4D-16, -1.6D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.176781 1 Sb s 3 0.699835 1 Sb s + 2 -0.259708 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.532220D+00 + MO Center= -6.4D-16, 3.4D-18, -2.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.841749 1 Sb pz 13 -0.738790 1 Sb px + 12 -0.496155 1 Sb pz 10 0.435468 1 Sb px + 14 0.342673 1 Sb py 11 -0.201983 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.532220D+00 + MO Center= 2.5D-16, 4.2D-16, 1.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.037978 1 Sb py 11 -0.611818 1 Sb py + 15 -0.528873 1 Sb pz 12 0.311735 1 Sb pz + 8 -0.178820 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.532220D+00 + MO Center= -1.2D-16, -5.7D-17, -1.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.900718 1 Sb px 15 0.619297 1 Sb pz + 10 -0.530913 1 Sb px 14 0.420660 1 Sb py + 12 -0.365035 1 Sb pz 11 -0.247951 1 Sb py + 7 -0.155173 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.768693D+00 + MO Center= 5.7D-16, -3.8D-16, 2.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.924472 1 Sb dxx 31 -0.739395 1 Sb dyy + 29 -0.691868 1 Sb dxy 22 -0.338000 1 Sb dxx + 25 0.270333 1 Sb dyy 30 0.258865 1 Sb dxz + 23 0.252957 1 Sb dxy 33 -0.185077 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.768693D+00 + MO Center= -8.4D-17, -6.4D-17, 2.2D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.555921 1 Sb dxy 30 -0.625676 1 Sb dxz + 23 -0.568866 1 Sb dxy 28 0.442812 1 Sb dxx + 24 0.228756 1 Sb dxz 31 -0.225267 1 Sb dyy + 33 -0.217545 1 Sb dzz 22 -0.161898 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.768693D+00 + MO Center= -5.4D-17, 6.8D-17, 2.7D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.007373 1 Sb dzz 31 -0.720664 1 Sb dyy + 27 -0.368310 1 Sb dzz 29 0.337322 1 Sb dxy + 28 -0.286709 1 Sb dxx 25 0.263485 1 Sb dyy + 30 0.263374 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.768693D+00 + MO Center= -5.1D-16, -1.9D-16, -2.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.685488 1 Sb dxz 24 -0.616238 1 Sb dxz + 29 0.604483 1 Sb dxy 32 0.276821 1 Sb dyz + 23 -0.221007 1 Sb dxy 33 -0.206875 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.768693D+00 + MO Center= -1.2D-16, 8.1D-16, -8.5D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.821801 1 Sb dyz 26 -0.666076 1 Sb dyz + 30 -0.224076 1 Sb dxz 29 -0.200432 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-5.491134D-01 + MO Center= -1.6D-16, 4.6D-15, -8.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.622673 1 Sb s 6 0.524290 1 Sb s + 4 0.488706 1 Sb s 3 0.226315 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-4.935999D-02 + MO Center= -5.2D-15, -2.3D-15, 2.5D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.438508 1 Sb px 16 0.421924 1 Sb px + 20 -0.347171 1 Sb py 17 0.334041 1 Sb py + 13 -0.247396 1 Sb px 14 -0.195866 1 Sb py + 21 0.159805 1 Sb pz 18 -0.153761 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-4.935999D-02 + MO Center= -2.2D-15, 1.8D-15, 1.7D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.428098 1 Sb pz 18 0.411907 1 Sb pz + 20 -0.369413 1 Sb py 17 0.355442 1 Sb py + 15 -0.241523 1 Sb pz 14 -0.208414 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-4.935999D-02 + MO Center= -2.3D-15, 5.0D-15, -2.4D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.359929 1 Sb pz 19 -0.356994 1 Sb px + 18 0.346316 1 Sb pz 16 0.343493 1 Sb px + 20 0.285238 1 Sb py 17 -0.274450 1 Sb py + 15 -0.203064 1 Sb pz 13 -0.201408 1 Sb px + 14 0.160925 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.565454D-01 + MO Center= -1.5D-13, 5.5D-14, -1.5D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.335150 1 Sb s 5 -1.877689 1 Sb s + 34 -1.391171 1 Sb dxx 37 -1.391171 1 Sb dyy + 39 -1.391171 1 Sb dzz 28 -0.542675 1 Sb dxx + 31 -0.542675 1 Sb dyy 33 -0.542675 1 Sb dzz + 4 -0.434603 1 Sb s 3 -0.346704 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.273405D-01 + MO Center= 1.2D-13, -3.8D-14, 1.6D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.095445 1 Sb pz 21 0.983596 1 Sb pz + 16 0.797031 1 Sb px 19 0.715651 1 Sb px + 15 -0.398034 1 Sb pz 13 -0.289604 1 Sb px + 17 -0.273783 1 Sb py 20 -0.245829 1 Sb py + 12 0.172956 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.273405D-01 + MO Center= 2.7D-14, 2.3D-15, -1.9D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.125195 1 Sb px 19 1.010308 1 Sb px + 18 -0.798535 1 Sb pz 21 -0.717002 1 Sb pz + 13 -0.408844 1 Sb px 15 0.290151 1 Sb pz + 10 0.177653 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.273405D-01 + MO Center= -1.5D-15, -1.6D-14, -2.9D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.352318 1 Sb py 20 1.214241 1 Sb py + 14 -0.491370 1 Sb py 18 0.269365 1 Sb pz + 21 0.241862 1 Sb pz 11 0.213512 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.832405D-01 + MO Center= 1.1D-14, -5.5D-15, 4.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.441619 1 Sb dxy 36 -1.087394 1 Sb dxz + 29 -0.440702 1 Sb dxy 30 0.332416 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.832405D-01 + MO Center= 1.8D-15, -4.8D-16, -6.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.439117 1 Sb dxz 35 1.088521 1 Sb dxy + 30 -0.439937 1 Sb dxz 29 -0.332760 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 3.832405D-01 + MO Center= 3.4D-16, -6.2D-15, 1.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.803707 1 Sb dyz 32 -0.551393 1 Sb dyz + 26 0.183099 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.832405D-01 + MO Center= 3.2D-16, 4.8D-17, 6.9D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.982642 1 Sb dzz 34 -0.794022 1 Sb dxx + 33 -0.300393 1 Sb dzz 28 0.242732 1 Sb dxx + 37 -0.188620 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 3.832405D-01 + MO Center= 4.6D-16, -1.7D-15, -8.5D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.025757 1 Sb dyy 34 -0.676228 1 Sb dxx + 39 -0.349529 1 Sb dzz 31 -0.313574 1 Sb dyy + 28 0.206723 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.843707D-01 + MO Center= 1.7D-15, -4.6D-16, 1.7D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.559342 1 Sb s 34 -2.575312 1 Sb dxx + 37 -2.575312 1 Sb dyy 39 -2.575312 1 Sb dzz + 28 -1.140707 1 Sb dxx 31 -1.140707 1 Sb dyy + 33 -1.140707 1 Sb dzz 5 0.987430 1 Sb s + 4 -0.706398 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 9 8 10 + overlap 1.000 1.000 0.992 0.966 0.964 1.000 0.836 0.739 0.892 0.663 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 11 12 14 15 17 16 18 19 21 + overlap 0.649 0.940 0.724 0.969 1.000 0.781 0.838 0.844 0.941 0.975 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 23 22 24 26 25 27 28 30 31 + overlap 0.731 0.791 0.901 1.000 0.959 0.961 0.959 0.999 0.813 0.839 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 32 33 34 35 36 37 38 39 + overlap 0.721 0.885 0.776 0.733 0.994 0.994 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 3.15E-4 3.18E-4 3.19E-4 5.32E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 0.73 0.74 0.74 0.75 0.75 0.75 0.12 0.0 0.0 0.0 +dft:xcrho 48 63 72 5.90E-2 6.57E-2 7.00E-2 6.25E-2 6.51E-2 6.80E-2 9.45E-4 0.0 0.0 0.0 +dft:tabcd 48 63 72 4.70E-2 5.12E-2 5.70E-2 5.07E-2 5.29E-2 5.66E-2 7.86E-4 0.0 0.0 0.0 +dft:ebf 48 63 72 1.70E-2 1.80E-2 1.90E-2 1.85E-2 1.93E-2 2.05E-2 2.84E-4 0.0 0.0 0.0 +dft:excf 48 63 72 1.20E-2 1.25E-2 1.40E-2 1.16E-2 1.20E-2 1.28E-2 1.78E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.50E-3 4.00E-3 3.38E-3 3.39E-3 3.39E-3 2.61E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.79E-5 5.16E-5 5.41E-5 9.02E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.93E-3 1.93E-3 1.94E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 6.18E-3 6.19E-3 6.19E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 0.73 0.74 0.74 0.75 0.75 0.75 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 6.00E-3 6.50E-3 7.00E-3 5.74E-3 5.86E-3 5.90E-3 6.48E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 9.25E-3 1.20E-2 1.28E-2 1.28E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.93 0.93 0.94 0.95 0.95 0.95 0.95 0.0 0.0 0.0 +dft:total 1 1 1 0.96 0.96 0.96 0.98 0.98 0.98 0.98 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s + + + Task times cpu: 1.0s wall: 1.0s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 T F F F F 1.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN II Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 57.3 + Time prior to 1st pass: 57.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6317.5197243163 -6.32D+03 1.19D-02 1.82D-02 57.4 + 3.79D-03 7.08D-03 + d= 0,ls=0.0,diis 2 -6317.5373963973 -1.77D-02 2.83D-03 1.88D-03 57.6 + 1.45D-03 5.98D-04 + d= 0,ls=0.0,diis 3 -6317.5386001007 -1.20D-03 1.60D-03 1.53D-04 57.7 + 9.62D-04 5.08D-05 + d= 0,ls=0.0,diis 4 -6317.5388048490 -2.05D-04 2.21D-04 1.96D-06 57.8 + 3.30D-04 4.66D-06 + d= 0,ls=0.0,diis 5 -6317.5388112828 -6.43D-06 2.92D-05 5.90D-08 57.9 + 7.18D-05 1.65D-07 + d= 0,ls=0.0,diis 6 -6317.5388114598 -1.77D-07 1.67D-06 7.27D-10 58.1 + 1.28D-06 3.91D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6317.538811459784 + One electron energy = -8693.507042452233 + Coulomb energy = 2544.482950227923 + Exchange-Corr. energy = -168.514719235474 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000055780 + + Total iterative time = 0.8s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.091364D+01 + MO Center= 1.7D-17, -4.1D-17, -1.3D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.591392 1 Sb dxy 24 0.601856 1 Sb dxz + 26 0.235145 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-6.149347D+00 + MO Center= 4.7D-17, 1.2D-16, 2.3D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191328 1 Sb s 3 0.701198 1 Sb s + 2 -0.260039 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.531973D+00 + MO Center= -8.1D-17, 6.4D-16, 4.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.921498 1 Sb py 15 0.715139 1 Sb pz + 11 -0.543061 1 Sb py 12 -0.421449 1 Sb pz + 8 -0.158707 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.531973D+00 + MO Center= 1.1D-16, -4.5D-16, 6.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.808467 1 Sb pz 14 -0.685557 1 Sb py + 13 -0.498521 1 Sb px 12 -0.476449 1 Sb pz + 11 0.404015 1 Sb py 10 0.293791 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.531973D+00 + MO Center= -4.7D-16, -1.3D-17, -2.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.054542 1 Sb px 10 -0.621467 1 Sb px + 15 0.455068 1 Sb pz 12 -0.268183 1 Sb pz + 14 -0.230184 1 Sb py 7 -0.181621 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.763305D+00 + MO Center= -9.4D-17, -1.7D-15, -9.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.995120 1 Sb dyz 31 0.835165 1 Sb dyy + 28 -0.682321 1 Sb dxx 26 -0.363995 1 Sb dyz + 25 -0.305486 1 Sb dyy 22 0.249579 1 Sb dxx + 29 -0.166658 1 Sb dxy 33 -0.152844 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.763305D+00 + MO Center= -2.3D-16, 8.1D-17, 2.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.493875 1 Sb dyz 31 -0.601305 1 Sb dyy + 26 -0.546429 1 Sb dyz 28 0.316936 1 Sb dxx + 33 0.284369 1 Sb dzz 29 -0.231266 1 Sb dxy + 25 0.219945 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.763305D+00 + MO Center= 4.8D-16, 9.7D-19, -1.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.713794 1 Sb dxz 24 -0.626871 1 Sb dxz + 29 0.624609 1 Sb dxy 23 -0.228469 1 Sb dxy + 32 0.183094 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.763305D+00 + MO Center= 4.2D-16, -1.6D-16, -8.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.000087 1 Sb dzz 28 -0.746808 1 Sb dxx + 27 -0.365812 1 Sb dzz 22 0.273167 1 Sb dxx + 32 -0.257240 1 Sb dyz 31 -0.253279 1 Sb dyy + 30 -0.206895 1 Sb dxz 29 0.194680 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.763305D+00 + MO Center= -6.2D-17, 3.9D-16, -1.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.697550 1 Sb dxy 30 -0.625243 1 Sb dxz + 23 -0.620930 1 Sb dxy 32 0.263347 1 Sb dyz + 24 0.228701 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-7.345327D-01 + MO Center= 4.1D-16, 8.5D-17, -4.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.671791 1 Sb s 6 0.437407 1 Sb s + 4 0.431030 1 Sb s 3 0.225912 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.665363D-01 + MO Center= -2.3D-16, 3.6D-16, 7.1D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.652429 1 Sb px 18 0.502363 1 Sb pz + 17 0.402641 1 Sb py 13 -0.322634 1 Sb px + 15 -0.248425 1 Sb pz 14 -0.199111 1 Sb py + 19 -0.156458 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-3.665363D-01 + MO Center= 4.6D-15, -1.4D-16, 1.1D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.821452 1 Sb py 14 -0.406218 1 Sb py + 18 -0.295334 1 Sb pz 16 -0.279548 1 Sb px + 20 -0.196991 1 Sb py 11 0.182174 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-3.665363D-01 + MO Center= 1.0D-16, 2.5D-15, -1.6D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.707504 1 Sb pz 16 -0.579950 1 Sb px + 15 -0.349869 1 Sb pz 13 0.286792 1 Sb px + 21 -0.169665 1 Sb pz 12 0.156904 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.694786D-01 + MO Center= -6.2D-15, -2.2D-15, -1.1D-15, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.184948 1 Sb s 5 -1.895179 1 Sb s + 34 -1.319241 1 Sb dxx 37 -1.319241 1 Sb dyy + 39 -1.319241 1 Sb dzz 28 -0.512548 1 Sb dxx + 31 -0.512548 1 Sb dyy 33 -0.512548 1 Sb dzz + 4 -0.411258 1 Sb s 3 -0.344474 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.052079D-01 + MO Center= 4.3D-15, -2.5D-15, -1.6D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.310640 1 Sb pz 18 1.139481 1 Sb pz + 15 -0.380315 1 Sb pz 20 -0.313910 1 Sb py + 17 -0.272916 1 Sb py 12 0.163410 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.052079D-01 + MO Center= 3.8D-15, 4.7D-16, -8.1D-16, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.098959 1 Sb px 16 0.955443 1 Sb px + 20 0.739260 1 Sb py 17 0.642718 1 Sb py + 13 -0.318891 1 Sb px 21 0.275442 1 Sb pz + 18 0.239471 1 Sb pz 14 -0.214515 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.052079D-01 + MO Center= 1.3D-14, -9.3D-15, -2.6D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.088595 1 Sb py 17 0.946433 1 Sb py + 19 -0.780132 1 Sb px 16 -0.678253 1 Sb px + 14 -0.315883 1 Sb py 13 0.226375 1 Sb px + 21 0.190889 1 Sb pz 18 0.165960 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 3.247380D-01 + MO Center= -1.7D-14, 1.5D-14, 7.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.633247 1 Sb dxy 36 0.771332 1 Sb dxz + 29 -0.521726 1 Sb dxy 30 -0.246395 1 Sb dxz + 23 0.174079 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 3.247380D-01 + MO Center= -2.7D-15, 5.7D-16, -1.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.603380 1 Sb dxz 35 -0.756579 1 Sb dxy + 30 -0.512185 1 Sb dxz 38 0.345313 1 Sb dyz + 29 0.241682 1 Sb dxy 24 0.170895 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.247380D-01 + MO Center= 3.7D-16, -2.8D-15, -1.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.772915 1 Sb dyz 32 -0.566341 1 Sb dyz + 36 -0.310960 1 Sb dxz 26 0.188965 1 Sb dyz + 35 0.150182 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.247380D-01 + MO Center= -7.4D-16, 6.6D-16, -2.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.978774 1 Sb dxx 37 -0.801028 1 Sb dyy + 28 -0.312660 1 Sb dxx 31 0.255881 1 Sb dyy + 39 -0.177746 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 3.247380D-01 + MO Center= 3.2D-16, 6.1D-16, 2.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.027567 1 Sb dzz 37 -0.667714 1 Sb dyy + 34 -0.359853 1 Sb dxx 33 -0.328247 1 Sb dzz + 31 0.213295 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 8.897425D-01 + MO Center= 1.1D-16, 1.7D-16, 9.5D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.696357 1 Sb s 34 -2.604845 1 Sb dxx + 37 -2.604845 1 Sb dyy 39 -2.604845 1 Sb dzz + 28 -1.132877 1 Sb dxx 31 -1.132877 1 Sb dyy + 33 -1.132877 1 Sb dzz 5 0.920931 1 Sb s + 4 -0.675645 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.091017D+01 + MO Center= -6.0D-17, -9.3D-17, 3.6D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.839120 1 Sb dzz 23 -0.749825 1 Sb dxy + 25 -0.644781 1 Sb dyy 26 0.226610 1 Sb dyz + 22 -0.194338 1 Sb dxx 24 -0.191048 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-6.133541D+00 + MO Center= 7.8D-17, 2.1D-17, -1.6D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.176469 1 Sb s 3 0.699822 1 Sb s + 2 -0.259700 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.513718D+00 + MO Center= -4.0D-16, -4.8D-16, 2.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.917306 1 Sb pz 12 -0.540695 1 Sb pz + 14 -0.542702 1 Sb py 13 -0.485594 1 Sb px + 11 0.319890 1 Sb py 10 0.286228 1 Sb px + 9 -0.158033 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.513718D+00 + MO Center= 9.7D-16, -6.8D-17, 4.0D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.064336 1 Sb px 10 -0.627360 1 Sb px + 15 0.385872 1 Sb pz 14 -0.300114 1 Sb py + 12 -0.227448 1 Sb pz 7 -0.183363 1 Sb px + 11 0.176899 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.513718D+00 + MO Center= 7.6D-17, 2.5D-16, -4.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.993571 1 Sb py 15 0.617600 1 Sb pz + 11 -0.585649 1 Sb py 12 -0.364037 1 Sb pz + 8 -0.171172 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.750226D+00 + MO Center= -3.2D-16, -2.8D-16, -2.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.032461 1 Sb dxx 31 -0.747251 1 Sb dyy + 22 -0.377488 1 Sb dxx 33 -0.285211 1 Sb dzz + 25 0.273209 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.750226D+00 + MO Center= -2.5D-16, -1.9D-16, 1.6D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.012498 1 Sb dzz 31 -0.756495 1 Sb dyy + 27 -0.370189 1 Sb dzz 25 0.276589 1 Sb dyy + 29 0.258186 1 Sb dxy 28 -0.256003 1 Sb dxx + 30 0.152937 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.750226D+00 + MO Center= -6.6D-16, -3.4D-17, 8.4D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.838711 1 Sb dxz 24 -0.672268 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.750226D+00 + MO Center= -5.7D-17, 9.8D-16, 2.2D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.732610 1 Sb dyz 29 -0.643806 1 Sb dxy + 26 -0.633476 1 Sb dyz 23 0.235388 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.750226D+00 + MO Center= 2.5D-16, 9.6D-17, 3.4D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.706877 1 Sb dxy 32 0.641201 1 Sb dyz + 23 -0.624067 1 Sb dxy 26 -0.234436 1 Sb dyz + 33 -0.163280 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.308070D-01 + MO Center= 9.0D-17, 8.4D-16, -6.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.615614 1 Sb s 6 0.538525 1 Sb s + 4 0.488428 1 Sb s 3 0.225241 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-3.385429D-02 + MO Center= -2.2D-14, -1.0D-14, 9.5D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.478203 1 Sb py 17 0.436463 1 Sb py + 14 -0.258752 1 Sb py 21 0.255834 1 Sb pz + 19 -0.246776 1 Sb px 18 -0.233504 1 Sb pz + 16 0.225237 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-3.385429D-02 + MO Center= 2.0D-15, -4.7D-15, 2.1D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.481039 1 Sb px 16 0.439052 1 Sb px + 20 0.322805 1 Sb py 17 -0.294630 1 Sb py + 13 -0.260287 1 Sb px 14 0.174668 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-3.385429D-02 + MO Center= -5.6D-16, 4.3D-16, -2.1D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.519760 1 Sb pz 18 0.474394 1 Sb pz + 15 -0.281239 1 Sb pz 19 -0.250460 1 Sb px + 16 0.228599 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.695864D-01 + MO Center= 5.3D-14, 6.0D-14, 1.1D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.349803 1 Sb s 5 -1.876138 1 Sb s + 34 -1.398839 1 Sb dxx 37 -1.398839 1 Sb dyy + 39 -1.398839 1 Sb dzz 28 -0.546774 1 Sb dxx + 31 -0.546774 1 Sb dyy 33 -0.546774 1 Sb dzz + 4 -0.439816 1 Sb s 3 -0.347509 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.416069D-01 + MO Center= 4.7D-16, -7.4D-15, 2.0D-14, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.304242 1 Sb pz 21 1.159422 1 Sb pz + 15 -0.475241 1 Sb pz 17 -0.476086 1 Sb py + 20 -0.423222 1 Sb py 12 0.206575 1 Sb pz + 14 0.173477 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 2.416069D-01 + MO Center= 9.7D-15, -4.5D-14, -1.7D-14, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.290849 1 Sb py 20 1.147516 1 Sb py + 14 -0.470361 1 Sb py 18 0.471051 1 Sb pz + 21 0.418747 1 Sb pz 11 0.204454 1 Sb py + 16 -0.198807 1 Sb px 19 -0.176732 1 Sb px + 15 -0.171642 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.416069D-01 + MO Center= -5.8D-14, -1.3D-14, 5.6D-16, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.374111 1 Sb px 19 1.221533 1 Sb px + 13 -0.500700 1 Sb px 10 0.217642 1 Sb px + 17 0.186429 1 Sb py 20 0.165729 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 4.000204D-01 + MO Center= 1.8D-14, 1.8D-14, -1.3D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.459756 1 Sb dxy 36 -1.046818 1 Sb dxz + 29 -0.446226 1 Sb dxy 30 0.319997 1 Sb dxz + 38 -0.191194 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 4.000204D-01 + MO Center= 5.0D-16, -4.5D-16, -6.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.465437 1 Sb dxz 35 1.055668 1 Sb dxy + 30 -0.447963 1 Sb dxz 29 -0.322702 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 4.000204D-01 + MO Center= -5.2D-17, 1.5D-15, 1.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.795936 1 Sb dyz 32 -0.548992 1 Sb dyz + 26 0.182303 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 4.000204D-01 + MO Center= 4.5D-16, -4.9D-16, 1.0D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.039823 1 Sb dyy 34 -0.589862 1 Sb dxx + 39 -0.449961 1 Sb dzz 31 -0.317859 1 Sb dyy + 28 0.180312 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 4.000204D-01 + MO Center= -7.4D-16, -2.8D-17, -7.4D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.940899 1 Sb dzz 34 0.860128 1 Sb dxx + 33 0.287619 1 Sb dzz 28 -0.262929 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 9.001695D-01 + MO Center= -3.5D-16, -6.9D-16, -2.0D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.545973 1 Sb s 34 -2.572305 1 Sb dxx + 37 -2.572305 1 Sb dyy 39 -2.572305 1 Sb dzz + 28 -1.141889 1 Sb dxx 31 -1.141889 1 Sb dyy + 33 -1.141889 1 Sb dzz 5 0.995406 1 Sb s + 4 -0.709650 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 7 8 12 + overlap 1.000 1.000 0.906 0.751 0.748 1.000 0.943 0.783 0.750 0.665 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 14 13 15 18 16 17 19 22 + overlap 0.850 0.729 0.782 0.632 1.000 0.985 0.988 0.996 0.750 0.805 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 20 23 24 27 25 26 28 29 31 + overlap 0.892 0.821 0.897 1.000 0.850 0.701 0.695 0.999 0.949 0.851 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 33 32 34 35 36 37 38 39 + overlap 0.842 0.875 0.873 0.995 0.815 0.815 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7512 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.06E-4 3.08E-4 3.10E-4 5.16E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 0.73 0.74 0.75 0.75 0.75 0.75 0.12 0.0 0.0 0.0 +dft:xcrho 42 61 72 6.20E-2 6.45E-2 6.70E-2 6.32E-2 6.46E-2 6.70E-2 9.31E-4 0.0 0.0 0.0 +dft:tabcd 42 61 72 4.40E-2 5.27E-2 5.80E-2 5.10E-2 5.18E-2 5.30E-2 7.37E-4 0.0 0.0 0.0 +dft:ebf 42 61 72 1.60E-2 1.82E-2 2.10E-2 1.89E-2 1.93E-2 1.97E-2 2.74E-4 0.0 0.0 0.0 +dft:excf 42 61 72 1.70E-2 1.85E-2 2.10E-2 1.89E-2 1.98E-2 2.07E-2 2.87E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 3.32E-3 3.32E-3 3.32E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.91E-5 5.02E-5 5.27E-5 8.78E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 1.50E-3 2.00E-3 1.93E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 6.25E-3 7.00E-3 6.14E-3 6.14E-3 6.14E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 0.73 0.74 0.75 0.75 0.75 0.75 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 5.00E-3 6.00E-3 5.68E-3 5.79E-3 5.83E-3 6.40E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 1.00E-2 1.20E-2 1.28E-2 1.28E-2 1.28E-2 1.28E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.93 0.94 0.94 0.95 0.95 0.95 0.95 0.0 0.0 0.0 +dft:total 1 1 1 0.96 0.97 0.97 0.98 0.98 0.98 0.98 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.58D-04s + + + Task times cpu: 1.0s wall: 1.0s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 T F F F F 1.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN III Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 58.3 + Time prior to 1st pass: 58.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6317.5198573704 -6.32D+03 1.19D-02 1.82D-02 58.4 + 3.79D-03 7.09D-03 + d= 0,ls=0.0,diis 2 -6317.5375414342 -1.77D-02 2.83D-03 1.88D-03 58.5 + 1.45D-03 5.98D-04 + d= 0,ls=0.0,diis 3 -6317.5387466652 -1.21D-03 1.60D-03 1.53D-04 58.7 + 9.61D-04 5.08D-05 + d= 0,ls=0.0,diis 4 -6317.5389514916 -2.05D-04 2.21D-04 1.95D-06 58.8 + 3.28D-04 4.65D-06 + d= 0,ls=0.0,diis 5 -6317.5389578995 -6.41D-06 2.91D-05 5.88D-08 58.9 + 7.14D-05 1.65D-07 + d= 0,ls=0.0,diis 6 -6317.5389580754 -1.76D-07 1.66D-06 7.25D-10 59.1 + 1.28D-06 3.90D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6317.538958075395 + One electron energy = -8693.507800946118 + Coulomb energy = 2544.483737637007 + Exchange-Corr. energy = -168.514894766285 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000055754 + + Total iterative time = 0.8s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.091363D+01 + MO Center= 1.9D-17, -1.8D-16, -1.0D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.893562 1 Sb dzz 25 -0.715102 1 Sb dyy + 26 0.363339 1 Sb dyz 23 0.304403 1 Sb dxy + 24 0.239237 1 Sb dxz 22 -0.178460 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-6.149335D+00 + MO Center= -3.9D-16, -9.3D-17, 4.1D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191328 1 Sb s 3 0.701198 1 Sb s + 2 -0.260039 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.531961D+00 + MO Center= -4.5D-17, -1.7D-17, 1.1D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.143518 1 Sb pz 12 -0.673903 1 Sb pz + 13 -0.240612 1 Sb px 9 -0.196945 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.531961D+00 + MO Center= -1.2D-16, -4.2D-16, 3.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.126886 1 Sb py 11 -0.664101 1 Sb py + 13 0.319519 1 Sb px 8 -0.194081 1 Sb py + 10 -0.188300 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.531961D+00 + MO Center= -6.6D-16, -2.3D-16, 3.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.100973 1 Sb px 10 -0.648830 1 Sb px + 14 -0.309283 1 Sb py 15 0.253634 1 Sb pz + 7 -0.189618 1 Sb px 11 0.182268 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.763300D+00 + MO Center= 7.6D-16, 9.6D-17, -1.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.937255 1 Sb dyy 28 0.876825 1 Sb dxx + 25 0.342829 1 Sb dyy 22 -0.320725 1 Sb dxx + 30 -0.250587 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.763300D+00 + MO Center= 1.0D-16, 4.1D-16, -3.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.603005 1 Sb dyz 30 0.758070 1 Sb dxz + 26 -0.586347 1 Sb dyz 29 0.458874 1 Sb dxy + 24 -0.277287 1 Sb dxz 23 -0.167847 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.763300D+00 + MO Center= 8.4D-17, 1.8D-17, -5.7D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.739862 1 Sb dxy 23 -0.636407 1 Sb dxy + 32 -0.563585 1 Sb dyz 26 0.206148 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.763300D+00 + MO Center= 3.3D-16, -1.1D-16, -3.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.646395 1 Sb dxz 32 -0.694624 1 Sb dyz + 24 -0.602218 1 Sb dxz 29 -0.365577 1 Sb dxy + 26 0.254080 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.763300D+00 + MO Center= 4.4D-16, 2.1D-16, -7.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.055378 1 Sb dzz 28 -0.570830 1 Sb dxx + 31 -0.484548 1 Sb dyy 27 -0.386036 1 Sb dzz + 22 0.208798 1 Sb dxx 25 0.177238 1 Sb dyy + 30 0.165938 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-7.345959D-01 + MO Center= -1.4D-15, -2.5D-16, 1.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.671832 1 Sb s 6 0.437317 1 Sb s + 4 0.430984 1 Sb s 3 0.225912 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.665988D-01 + MO Center= 6.9D-15, 1.3D-15, -2.6D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.634982 1 Sb px 17 0.571169 1 Sb py + 18 -0.332862 1 Sb pz 13 -0.314003 1 Sb px + 14 -0.282447 1 Sb py 15 0.164603 1 Sb pz + 19 -0.152232 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-3.665988D-01 + MO Center= -4.5D-15, 1.4D-15, 1.9D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.802212 1 Sb pz 16 0.442805 1 Sb px + 15 -0.396699 1 Sb pz 13 -0.218970 1 Sb px + 21 -0.192323 1 Sb pz 12 0.177905 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-3.665988D-01 + MO Center= -1.1D-15, -4.7D-16, 1.4D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.716510 1 Sb py 16 -0.490872 1 Sb px + 14 -0.354319 1 Sb py 18 0.293074 1 Sb pz + 13 0.242739 1 Sb px 20 -0.171777 1 Sb py + 11 0.158899 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.694525D-01 + MO Center= -1.0D-14, -1.8D-14, 3.2D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.184882 1 Sb s 5 -1.895200 1 Sb s + 34 -1.319206 1 Sb dxx 37 -1.319206 1 Sb dyy + 39 -1.319206 1 Sb dzz 28 -0.512513 1 Sb dxx + 31 -0.512513 1 Sb dyy 33 -0.512513 1 Sb dzz + 4 -0.411206 1 Sb s 3 -0.344469 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.051806D-01 + MO Center= 9.7D-15, 3.3D-15, -3.3D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.343821 1 Sb pz 18 1.168286 1 Sb pz + 15 -0.389925 1 Sb pz 12 0.167538 1 Sb pz + 19 -0.153324 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.051806D-01 + MO Center= 2.6D-15, 8.5D-15, 3.7D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.325903 1 Sb px 16 1.152709 1 Sb px + 13 -0.384726 1 Sb px 20 -0.218723 1 Sb py + 17 -0.190153 1 Sb py 10 0.165305 1 Sb px + 21 0.155723 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.051806D-01 + MO Center= -1.0D-14, 1.9D-14, -1.4D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.334737 1 Sb py 17 1.160389 1 Sb py + 14 -0.387290 1 Sb py 19 0.220412 1 Sb px + 16 0.191621 1 Sb px 11 0.166406 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.246786D-01 + MO Center= 6.5D-15, -7.0D-15, 3.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.303829 1 Sb dxz 35 1.043082 1 Sb dxy + 38 0.688823 1 Sb dyz 30 -0.416507 1 Sb dxz + 29 -0.333212 1 Sb dxy 32 -0.220044 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 3.246786D-01 + MO Center= 6.6D-16, -7.6D-15, 7.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.333995 1 Sb dxy 36 -1.193904 1 Sb dxz + 29 -0.426144 1 Sb dxy 30 0.381392 1 Sb dxz + 38 0.239820 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 3.246786D-01 + MO Center= -1.7D-17, 5.9D-16, 2.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.652419 1 Sb dyz 35 -0.628423 1 Sb dxy + 32 -0.527864 1 Sb dyz 36 -0.370236 1 Sb dxz + 29 0.200749 1 Sb dxy 26 0.176127 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.246786D-01 + MO Center= -1.5D-16, 2.2D-16, -1.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.950506 1 Sb dyy 39 -0.846759 1 Sb dzz + 31 -0.303639 1 Sb dyy 33 0.270496 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 3.246786D-01 + MO Center= 1.3D-15, 4.1D-16, -1.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.037655 1 Sb dxx 39 -0.608676 1 Sb dzz + 37 -0.428979 1 Sb dyy 28 -0.331478 1 Sb dxx + 33 0.194441 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 8.897041D-01 + MO Center= 6.0D-17, 1.9D-16, 1.1D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.696424 1 Sb s 34 -2.604864 1 Sb dxx + 37 -2.604864 1 Sb dyy 39 -2.604864 1 Sb dzz + 28 -1.132901 1 Sb dxx 31 -1.132901 1 Sb dyy + 33 -1.132901 1 Sb dzz 5 0.920933 1 Sb s + 4 -0.675677 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.091015D+01 + MO Center= 4.8D-17, -1.4D-17, 6.1D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.882341 1 Sb dzz 22 -0.758619 1 Sb dxx + 23 0.370746 1 Sb dxy 24 0.257636 1 Sb dxz + 26 -0.151167 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-6.133525D+00 + MO Center= 1.2D-17, 1.8D-16, -2.1D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.176465 1 Sb s 3 0.699822 1 Sb s + 2 -0.259701 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.513701D+00 + MO Center= -1.9D-16, -5.1D-17, 4.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.033371 1 Sb pz 12 -0.609108 1 Sb pz + 13 0.496330 1 Sb px 10 -0.292556 1 Sb px + 14 0.239964 1 Sb py 9 -0.178028 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.513701D+00 + MO Center= 1.9D-16, 2.0D-16, -6.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.740425 1 Sb px 14 0.738683 1 Sb py + 15 -0.527161 1 Sb pz 10 -0.436435 1 Sb px + 11 -0.435408 1 Sb py 12 0.310729 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-4.513701D+00 + MO Center= -2.3D-16, 6.9D-16, -1.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.876667 1 Sb py 13 -0.759742 1 Sb px + 11 -0.516741 1 Sb py 10 0.447821 1 Sb px + 15 0.161330 1 Sb pz 8 -0.151032 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.750202D+00 + MO Center= -5.7D-16, -2.0D-16, 2.7D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.060043 1 Sb dxx 31 -0.562314 1 Sb dyy + 33 -0.497729 1 Sb dzz 22 -0.387572 1 Sb dxx + 25 0.205593 1 Sb dyy 27 0.181979 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.750202D+00 + MO Center= 8.5D-17, 6.2D-17, -4.6D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.646180 1 Sb dxz 24 -0.601875 1 Sb dxz + 31 0.412025 1 Sb dyy 33 -0.364667 1 Sb dzz + 29 -0.311381 1 Sb dxy 25 -0.150644 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.750202D+00 + MO Center= 7.4D-16, 1.0D-16, -1.0D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.713411 1 Sb dxy 23 -0.626456 1 Sb dxy + 31 0.361186 1 Sb dyy 33 -0.328542 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.750202D+00 + MO Center= -2.3D-16, 4.2D-16, 1.2D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.788147 1 Sb dxz 33 0.723855 1 Sb dzz + 32 0.692441 1 Sb dyz 31 -0.677293 1 Sb dyy + 29 0.590426 1 Sb dxy 24 -0.288162 1 Sb dxz + 27 -0.264655 1 Sb dzz 26 -0.253170 1 Sb dyz + 25 0.247631 1 Sb dyy 23 -0.215871 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.750202D+00 + MO Center= -2.6D-17, -1.2D-16, 6.7D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.707022 1 Sb dyz 26 -0.624120 1 Sb dyz + 33 -0.356420 1 Sb dzz 30 -0.264610 1 Sb dxz + 31 0.253998 1 Sb dyy 29 -0.175918 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-5.307162D-01 + MO Center= 3.5D-16, -1.7D-18, 2.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.615445 1 Sb s 6 0.538885 1 Sb s + 4 0.488481 1 Sb s 3 0.225223 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-3.380883D-02 + MO Center= -1.3D-15, -2.0D-15, 1.9D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.491991 1 Sb px 16 0.448701 1 Sb px + 13 -0.266050 1 Sb px 20 0.258938 1 Sb py + 17 -0.236154 1 Sb py 21 0.214871 1 Sb pz + 18 -0.195964 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-3.380883D-02 + MO Center= -2.2D-15, -4.3D-16, 3.9D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.451899 1 Sb pz 18 0.412137 1 Sb pz + 20 0.388600 1 Sb py 17 -0.354407 1 Sb py + 15 -0.244369 1 Sb pz 14 0.210139 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-3.380883D-02 + MO Center= -1.9D-15, -2.1D-15, -8.7D-17, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.370426 1 Sb py 17 0.337832 1 Sb py + 19 -0.336403 1 Sb px 21 -0.323869 1 Sb pz + 16 0.306803 1 Sb px 18 0.295372 1 Sb pz + 14 -0.200312 1 Sb py 13 -0.181913 1 Sb px + 15 -0.175136 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.695564D-01 + MO Center= 3.8D-14, 2.3D-13, 3.9D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.350028 1 Sb s 5 -1.876114 1 Sb s + 34 -1.398964 1 Sb dxx 37 -1.398964 1 Sb dyy + 39 -1.398964 1 Sb dzz 28 -0.546851 1 Sb dxx + 31 -0.546851 1 Sb dyy 33 -0.546851 1 Sb dzz + 4 -0.439930 1 Sb s 3 -0.347527 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.416661D-01 + MO Center= -4.3D-14, -6.8D-14, -1.2D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.161867 1 Sb pz 21 1.032705 1 Sb pz + 17 0.648542 1 Sb py 20 0.576445 1 Sb py + 15 -0.423378 1 Sb pz 16 0.396755 1 Sb px + 19 0.352649 1 Sb px 14 -0.236325 1 Sb py + 12 0.184032 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.416661D-01 + MO Center= -5.9D-14, -1.2D-13, 8.6D-14, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.038699 1 Sb py 20 0.923229 1 Sb py + 18 -0.758469 1 Sb pz 21 -0.674152 1 Sb pz + 16 0.523247 1 Sb px 19 0.465079 1 Sb px + 14 -0.378496 1 Sb py 15 0.276382 1 Sb pz + 13 -0.190668 1 Sb px 11 0.164523 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.416661D-01 + MO Center= 6.6D-14, -3.5D-14, 8.5D-17, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.223420 1 Sb px 19 1.087415 1 Sb px + 17 -0.654566 1 Sb py 20 -0.581799 1 Sb py + 13 -0.445807 1 Sb px 14 0.238520 1 Sb py + 10 0.193782 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 4.000852D-01 + MO Center= 4.3D-15, 5.1D-16, -2.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.569412 1 Sb dxz 38 0.647245 1 Sb dyz + 35 0.617488 1 Sb dxy 30 -0.479733 1 Sb dxz + 32 -0.197848 1 Sb dyz 29 -0.188752 1 Sb dxy + 24 0.159304 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 4.000852D-01 + MO Center= 3.1D-17, 1.7D-15, -7.8D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.650750 1 Sb dxy 36 -0.715833 1 Sb dxz + 29 -0.504596 1 Sb dxy 30 0.218814 1 Sb dxz + 23 0.167560 1 Sb dxy 38 0.160863 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 4.000852D-01 + MO Center= 4.3D-16, 1.6D-15, -3.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.678829 1 Sb dyz 36 -0.536471 1 Sb dxz + 32 -0.513179 1 Sb dyz 35 -0.396235 1 Sb dxy + 26 0.170411 1 Sb dyz 30 0.163987 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 4.000852D-01 + MO Center= -4.9D-18, -6.4D-16, -2.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.946051 1 Sb dzz 37 -0.853233 1 Sb dyy + 33 -0.289186 1 Sb dzz 31 0.260814 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 4.000852D-01 + MO Center= 7.9D-16, -1.9D-17, -3.9D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.038817 1 Sb dxx 37 -0.599791 1 Sb dyy + 39 -0.439026 1 Sb dzz 28 -0.317542 1 Sb dxx + 31 0.183342 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 9.002023D-01 + MO Center= -3.7D-16, -2.8D-15, -5.2D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.545744 1 Sb s 34 -2.572249 1 Sb dxx + 37 -2.572249 1 Sb dyy 39 -2.572249 1 Sb dzz + 28 -1.141883 1 Sb dxx 31 -1.141883 1 Sb dyy + 33 -1.141883 1 Sb dzz 5 0.995503 1 Sb s + 4 -0.709664 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 8 9 12 + overlap 1.000 1.000 0.844 0.991 0.846 1.000 0.775 0.890 0.668 0.820 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 10 11 14 15 16 17 18 19 23 + overlap 0.705 0.981 0.723 0.723 1.000 0.788 0.784 0.777 0.821 0.749 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 20 22 24 26 27 25 28 29 31 + overlap 0.864 0.823 0.724 1.000 0.661 0.701 0.860 0.999 0.775 0.897 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 33 34 35 36 37 38 39 + overlap 0.767 0.961 0.949 0.987 0.982 0.982 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7512 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.06E-4 3.08E-4 3.10E-4 5.16E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 0.74 0.74 0.75 0.75 0.75 0.75 0.13 0.0 0.0 0.0 +dft:xcrho 42 63 78 6.00E-2 6.50E-2 7.10E-2 6.24E-2 6.48E-2 6.72E-2 8.61E-4 0.0 0.0 0.0 +dft:tabcd 42 63 78 4.90E-2 5.30E-2 5.50E-2 4.91E-2 5.28E-2 5.45E-2 6.99E-4 0.0 0.0 0.0 +dft:ebf 42 63 78 1.70E-2 1.95E-2 2.40E-2 1.82E-2 1.93E-2 2.01E-2 2.58E-4 0.0 0.0 0.0 +dft:excf 42 63 78 1.60E-2 1.82E-2 2.00E-2 1.95E-2 2.02E-2 2.13E-2 2.73E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 3.32E-3 3.32E-3 3.33E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.79E-5 5.06E-5 5.39E-5 8.98E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 2.50E-3 3.00E-3 1.94E-3 1.94E-3 1.94E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 5.00E-3 6.00E-3 6.16E-3 6.17E-3 6.17E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 0.74 0.74 0.75 0.75 0.75 0.75 0.13 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 5.25E-3 6.00E-3 5.68E-3 5.79E-3 5.83E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.50E-3 1.30E-2 1.28E-2 1.28E-2 1.28E-2 1.28E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.93 0.94 0.95 0.96 0.96 0.96 0.96 0.0 0.0 0.0 +dft:total 1 1 1 0.96 0.97 0.97 0.99 0.99 0.99 0.99 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 1.0s wall: 1.0s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 T F F F F 1.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN IV Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 59.3 + Time prior to 1st pass: 59.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6317.5206699317 -6.32D+03 1.19D-02 1.82D-02 59.4 + 3.75D-03 7.13D-03 + d= 0,ls=0.0,diis 2 -6317.5384114448 -1.77D-02 2.84D-03 1.89D-03 59.5 + 1.46D-03 6.00D-04 + d= 0,ls=0.0,diis 3 -6317.5396242145 -1.21D-03 1.60D-03 1.53D-04 59.6 + 9.53D-04 5.08D-05 + d= 0,ls=0.0,diis 4 -6317.5398288040 -2.05D-04 2.18D-04 1.92D-06 59.8 + 3.15D-04 4.50D-06 + d= 0,ls=0.0,diis 5 -6317.5398349661 -6.16D-06 2.84D-05 5.70D-08 59.9 + 6.77D-05 1.57D-07 + d= 0,ls=0.0,diis 6 -6317.5398351319 -1.66D-07 1.65D-06 7.07D-10 60.0 + 1.25D-06 3.78D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6317.539835131931 + One electron energy = -8693.510138202439 + Coulomb energy = 2544.486185194819 + Exchange-Corr. energy = -168.515882124311 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000055643 + + Total iterative time = 0.8s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.091357D+01 + MO Center= 1.8D-16, 2.1D-16, -1.6D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.953883 1 Sb dxz 26 0.858084 1 Sb dyz + 23 0.725663 1 Sb dxy 27 0.489865 1 Sb dzz + 25 -0.379623 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-6.149297D+00 + MO Center= -5.6D-17, -1.8D-16, 6.8D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191329 1 Sb s 3 0.701197 1 Sb s + 2 -0.260038 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.531932D+00 + MO Center= 2.7D-16, 8.0D-16, -2.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.784722 1 Sb py 15 -0.687891 1 Sb pz + 13 -0.532101 1 Sb px 11 -0.462456 1 Sb py + 12 0.405391 1 Sb pz 10 0.313580 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-4.531932D+00 + MO Center= -2.0D-17, -7.3D-16, -1.0D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.973663 1 Sb px 14 0.651141 1 Sb py + 10 -0.573804 1 Sb px 11 -0.383734 1 Sb py + 7 -0.167692 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.531932D+00 + MO Center= 2.6D-16, 6.4D-16, 7.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.948057 1 Sb pz 14 0.576489 1 Sb py + 12 -0.558714 1 Sb pz 13 -0.375448 1 Sb px + 11 -0.339739 1 Sb py 10 0.221261 1 Sb px + 9 -0.163282 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.763304D+00 + MO Center= -1.7D-16, -6.0D-16, 1.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.913566 1 Sb dxx 30 -0.889486 1 Sb dxz + 31 -0.583932 1 Sb dyy 22 -0.334165 1 Sb dxx + 33 -0.329634 1 Sb dzz 24 0.325357 1 Sb dxz + 25 0.213591 1 Sb dyy 29 0.172956 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.763304D+00 + MO Center= 2.3D-16, 1.8D-16, -1.4D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.410970 1 Sb dxy 30 -0.865997 1 Sb dxz + 23 -0.516105 1 Sb dxy 32 -0.417783 1 Sb dyz + 31 0.346446 1 Sb dyy 28 -0.343122 1 Sb dxx + 24 0.316765 1 Sb dxz 26 0.152817 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.763304D+00 + MO Center= 5.1D-16, -8.5D-16, -5.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.231966 1 Sb dxz 29 0.848614 1 Sb dxy + 32 -0.812687 1 Sb dyz 24 -0.450629 1 Sb dxz + 31 -0.389991 1 Sb dyy 23 -0.310407 1 Sb dxy + 26 0.297265 1 Sb dyz 28 0.290177 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.763304D+00 + MO Center= 1.8D-16, -3.9D-17, 4.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.379919 1 Sb dyz 29 0.665617 1 Sb dxy + 33 0.543729 1 Sb dzz 26 -0.504748 1 Sb dyz + 31 -0.462065 1 Sb dyy 23 -0.243470 1 Sb dxy + 27 -0.198885 1 Sb dzz 25 0.169014 1 Sb dyy + + Vector 23 Occ=1.000000D+00 E=-1.763304D+00 + MO Center= 1.5D-16, 3.8D-16, 1.2D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.846177 1 Sb dzz 32 0.806470 1 Sb dyz + 30 0.565663 1 Sb dxz 31 0.551081 1 Sb dyy + 29 0.454888 1 Sb dxy 27 0.309515 1 Sb dzz + 26 -0.294991 1 Sb dyz 28 0.295096 1 Sb dxx + 24 -0.206908 1 Sb dxz 25 -0.201575 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-7.349476D-01 + MO Center= 2.0D-16, 2.3D-16, -1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.671984 1 Sb s 6 0.436905 1 Sb s + 4 0.430754 1 Sb s 3 0.225905 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.669571D-01 + MO Center= 1.2D-14, 2.4D-14, -1.6D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.637933 1 Sb pz 16 -0.499588 1 Sb px + 17 -0.428994 1 Sb py 15 -0.315449 1 Sb pz + 13 0.247039 1 Sb px 14 0.212131 1 Sb py + 21 -0.152755 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.669571D-01 + MO Center= 1.2D-15, 1.7D-15, 5.1D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.638230 1 Sb pz 16 0.616144 1 Sb px + 15 -0.315595 1 Sb pz 13 -0.304674 1 Sb px + 17 0.231543 1 Sb py 21 -0.152826 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-3.669571D-01 + MO Center= -9.1D-16, 2.1D-15, 2.0D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.776489 1 Sb py 16 -0.459741 1 Sb px + 14 -0.383962 1 Sb py 13 0.227335 1 Sb px + 20 -0.185932 1 Sb py 11 0.172194 1 Sb py + 18 0.162130 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.692669D-01 + MO Center= -1.8D-14, -9.6D-15, 2.2D-15, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.184537 1 Sb s 5 -1.895331 1 Sb s + 34 -1.319029 1 Sb dxx 37 -1.319029 1 Sb dyy + 39 -1.319029 1 Sb dzz 28 -0.512327 1 Sb dxx + 31 -0.512327 1 Sb dyy 33 -0.512327 1 Sb dzz + 4 -0.410930 1 Sb s 3 -0.344445 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.050068D-01 + MO Center= -1.1D-15, 9.6D-16, 1.9D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.309862 1 Sb pz 18 1.138590 1 Sb pz + 15 -0.379997 1 Sb pz 19 0.281062 1 Sb px + 16 0.244312 1 Sb px 20 0.188329 1 Sb py + 12 0.163272 1 Sb pz 17 0.163704 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 2.050068D-01 + MO Center= 1.9D-14, 2.4D-14, -1.7D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.944026 1 Sb px 20 0.909875 1 Sb py + 16 0.820589 1 Sb px 17 0.790904 1 Sb py + 21 -0.333383 1 Sb pz 18 -0.289792 1 Sb pz + 13 -0.273866 1 Sb px 14 -0.263959 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.050068D-01 + MO Center= -8.5D-15, 8.9D-15, 5.0D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.983292 1 Sb py 19 0.927374 1 Sb px + 17 -0.854720 1 Sb py 16 0.806114 1 Sb px + 14 0.285258 1 Sb py 13 -0.269035 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.243248D-01 + MO Center= 4.1D-15, -8.2D-16, -9.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.364661 1 Sb dxy 36 1.049672 1 Sb dxz + 38 0.546226 1 Sb dyz 29 -0.435999 1 Sb dxy + 30 -0.335363 1 Sb dxz 32 -0.174515 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 3.243248D-01 + MO Center= -6.5D-15, -2.6D-15, 1.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.467879 1 Sb dxz 35 -0.937808 1 Sb dxy + 38 -0.477827 1 Sb dyz 30 -0.468977 1 Sb dxz + 29 0.299623 1 Sb dxy 24 0.156481 1 Sb dxz + 32 0.152662 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 3.243248D-01 + MO Center= -2.7D-15, -4.7D-14, 4.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.654021 1 Sb dyz 35 -0.721587 1 Sb dxy + 32 -0.528448 1 Sb dyz 29 0.230542 1 Sb dxy + 26 0.176324 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.243248D-01 + MO Center= 6.4D-17, -2.3D-16, 2.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.981966 1 Sb dzz 37 -0.794998 1 Sb dyy + 33 -0.313731 1 Sb dzz 31 0.253996 1 Sb dyy + 34 -0.186968 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 3.243248D-01 + MO Center= 1.3D-15, -9.5D-16, 6.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.025930 1 Sb dxx 37 -0.674883 1 Sb dyy + 39 -0.351047 1 Sb dzz 28 -0.327777 1 Sb dxx + 31 0.215620 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 8.894683D-01 + MO Center= 2.6D-16, -1.3D-16, -1.6D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.696767 1 Sb s 34 -2.604965 1 Sb dxx + 37 -2.604965 1 Sb dyy 39 -2.604965 1 Sb dzz + 28 -1.133030 1 Sb dxx 31 -1.133030 1 Sb dyy + 33 -1.133030 1 Sb dzz 5 0.920962 1 Sb s + 4 -0.675847 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.091010D+01 + MO Center= -7.9D-17, -7.1D-17, -3.1D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.927934 1 Sb dxy 22 -0.698679 1 Sb dxx + 25 0.558171 1 Sb dyy 24 0.534904 1 Sb dxz + 26 0.423402 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-6.133476D+00 + MO Center= -2.4D-16, 2.6D-16, 1.1D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.176448 1 Sb s 3 0.699822 1 Sb s + 2 -0.259701 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.513650D+00 + MO Center= 3.7D-16, 2.8D-16, 5.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.137851 1 Sb pz 12 -0.670691 1 Sb pz + 14 -0.225990 1 Sb py 9 -0.196028 1 Sb pz + 13 0.161322 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-4.513650D+00 + MO Center= -7.6D-17, 1.6D-15, -2.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.141444 1 Sb py 11 -0.672810 1 Sb py + 15 0.241342 1 Sb pz 8 -0.196647 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.513650D+00 + MO Center= -3.5D-16, 1.5D-16, 1.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.155472 1 Sb px 10 -0.681078 1 Sb px + 7 -0.199064 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.750111D+00 + MO Center= -4.5D-16, 4.2D-17, -1.0D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.580356 1 Sb dxy 23 -0.577808 1 Sb dxy + 31 0.516141 1 Sb dyy 33 -0.333879 1 Sb dzz + 30 -0.226157 1 Sb dxz 32 0.219558 1 Sb dyz + 25 -0.188711 1 Sb dyy 28 -0.182261 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.750111D+00 + MO Center= 4.2D-16, -1.1D-15, 5.7D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.926955 1 Sb dxy 31 -0.858334 1 Sb dyy + 33 0.711887 1 Sb dzz 23 -0.338912 1 Sb dxy + 25 0.313823 1 Sb dyy 27 -0.260279 1 Sb dzz + 30 0.161359 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.750111D+00 + MO Center= -1.6D-16, 2.8D-18, -4.2D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.630037 1 Sb dxz 32 -0.604923 1 Sb dyz + 24 -0.595972 1 Sb dxz 28 -0.345406 1 Sb dxx + 31 0.252988 1 Sb dyy 26 0.221171 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.750111D+00 + MO Center= -4.3D-16, 3.4D-16, 6.8D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.973226 1 Sb dxx 33 -0.713081 1 Sb dzz + 30 0.411392 1 Sb dxz 32 -0.400105 1 Sb dyz + 22 -0.355830 1 Sb dxx 27 0.260716 1 Sb dzz + 31 -0.260146 1 Sb dyy 29 0.207565 1 Sb dxy + 24 -0.150413 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.750111D+00 + MO Center= -4.3D-16, -5.2D-16, -7.7D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.685524 1 Sb dyz 30 0.718068 1 Sb dxz + 26 -0.616259 1 Sb dyz 24 -0.262539 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-5.302405D-01 + MO Center= -1.7D-15, 1.3D-15, -2.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.614446 1 Sb s 6 0.541612 1 Sb s + 4 0.488651 1 Sb s 3 0.225095 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-3.382350D-02 + MO Center= 9.7D-16, -2.8D-15, -4.8D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.441767 1 Sb px 16 -0.397978 1 Sb px + 21 0.336200 1 Sb pz 18 -0.302875 1 Sb pz + 13 0.236587 1 Sb px 20 0.225827 1 Sb py + 17 -0.203442 1 Sb py 15 0.180051 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-3.382350D-02 + MO Center= -8.4D-15, 1.6D-15, 2.1D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.437649 1 Sb py 21 -0.401231 1 Sb pz + 17 -0.394268 1 Sb py 18 0.361460 1 Sb pz + 14 0.234382 1 Sb py 15 -0.214878 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-3.382350D-02 + MO Center= 4.2D-16, -1.9D-15, 2.5D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.396692 1 Sb px 16 -0.357371 1 Sb px + 20 -0.341544 1 Sb py 17 0.307689 1 Sb py + 21 -0.291838 1 Sb pz 18 0.262910 1 Sb pz + 13 0.212447 1 Sb px 14 -0.182913 1 Sb py + 15 -0.156293 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.690194D-01 + MO Center= 2.5D-14, -1.4D-14, 5.9D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.353452 1 Sb s 5 -1.875428 1 Sb s + 34 -1.400702 1 Sb dxx 37 -1.400702 1 Sb dyy + 39 -1.400702 1 Sb dzz 28 -0.547973 1 Sb dxx + 31 -0.547973 1 Sb dyy 33 -0.547973 1 Sb dzz + 4 -0.441337 1 Sb s 3 -0.347674 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.410695D-01 + MO Center= -3.1D-16, 7.7D-15, 5.7D-16, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.376376 1 Sb py 20 1.220531 1 Sb py + 14 -0.501858 1 Sb py 11 0.218161 1 Sb py + 18 0.193111 1 Sb pz 21 0.171246 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.410695D-01 + MO Center= 6.5D-15, 5.5D-16, -4.0D-15, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.217978 1 Sb px 19 1.080069 1 Sb px + 18 -0.661131 1 Sb pz 21 -0.586272 1 Sb pz + 13 -0.444103 1 Sb px 15 0.241063 1 Sb pz + 10 0.193055 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.410695D-01 + MO Center= -2.8D-14, 7.4D-15, -5.5D-14, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.207297 1 Sb pz 21 1.070597 1 Sb pz + 16 0.669502 1 Sb px 19 0.593695 1 Sb px + 15 -0.440208 1 Sb pz 13 -0.244116 1 Sb px + 12 0.191361 1 Sb pz 17 -0.161721 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 4.004433D-01 + MO Center= 7.5D-15, 6.7D-16, -3.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.555098 1 Sb dxz 35 -0.726330 1 Sb dxy + 38 -0.563369 1 Sb dyz 30 -0.475283 1 Sb dxz + 29 0.221987 1 Sb dxy 32 0.172182 1 Sb dyz + 24 0.157824 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 4.004433D-01 + MO Center= -3.4D-16, -9.6D-16, 2.9D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.604824 1 Sb dxy 38 -0.651116 1 Sb dyz + 36 0.513673 1 Sb dxz 29 -0.490480 1 Sb dxy + 32 0.199000 1 Sb dyz 23 0.162870 1 Sb dxy + 30 -0.156993 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 4.004433D-01 + MO Center= 1.1D-15, 2.0D-15, 2.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.588060 1 Sb dyz 36 0.762285 1 Sb dxz + 32 -0.485357 1 Sb dyz 35 0.400321 1 Sb dxy + 30 -0.232976 1 Sb dxz 26 0.161169 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 4.004433D-01 + MO Center= 1.5D-16, 1.2D-16, -5.6D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.040383 1 Sb dzz 34 -0.583593 1 Sb dxx + 37 -0.456790 1 Sb dyy 33 -0.317971 1 Sb dzz + 28 0.178363 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 4.004433D-01 + MO Center= -8.8D-16, 1.3D-16, -8.5D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.937603 1 Sb dyy 34 0.864393 1 Sb dxx + 31 0.286559 1 Sb dyy 28 -0.264184 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 9.001492D-01 + MO Center= -2.4D-16, 4.5D-16, -7.4D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.542617 1 Sb s 34 -2.571516 1 Sb dxx + 37 -2.571516 1 Sb dyy 39 -2.571516 1 Sb dzz + 28 -1.141911 1 Sb dxx 31 -1.141911 1 Sb dyy + 33 -1.141911 1 Sb dzz 5 0.996922 1 Sb s + 4 -0.710074 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 9 7 8 14 + overlap 1.000 1.000 0.913 0.855 0.920 1.000 0.766 0.712 0.706 0.652 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 13 13 10 15 16 18 17 21 19 + overlap 0.933 0.680 0.659 0.762 1.000 0.762 0.884 0.675 0.704 0.828 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 23 23 24 26 25 27 28 31 30 + overlap 0.650 0.681 0.541 1.000 0.844 0.940 0.863 0.999 0.886 0.747 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 33 32 34 35 36 37 38 39 + overlap 0.702 0.727 0.991 0.735 0.916 0.916 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7513 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 3.12E-4 3.14E-4 3.16E-4 5.27E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 0.74 0.74 0.74 0.75 0.75 0.75 0.12 0.0 0.0 0.0 +dft:xcrho 48 63 78 6.30E-2 6.57E-2 6.70E-2 6.29E-2 6.51E-2 6.74E-2 8.64E-4 0.0 0.0 0.0 +dft:tabcd 48 63 78 4.60E-2 4.95E-2 5.40E-2 5.15E-2 5.25E-2 5.43E-2 6.97E-4 0.0 0.0 0.0 +dft:ebf 48 63 78 1.70E-2 1.95E-2 2.20E-2 1.89E-2 1.94E-2 1.99E-2 2.55E-4 0.0 0.0 0.0 +dft:excf 48 63 78 1.40E-2 1.57E-2 1.90E-2 1.56E-2 1.61E-2 1.68E-2 2.15E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 3.34E-3 3.34E-3 3.35E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 9.99E-4 1.00E-3 1.00E-3 5.60E-5 5.83E-5 6.20E-5 1.03E-5 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.91E-3 1.92E-3 1.92E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.25E-3 6.00E-3 6.13E-3 6.13E-3 6.14E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 0.74 0.74 0.74 0.75 0.75 0.75 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 3.50E-3 4.00E-3 5.67E-3 5.77E-3 5.81E-3 6.39E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 1.02E-2 1.20E-2 1.31E-2 1.31E-2 1.31E-2 1.31E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.93 0.94 0.94 0.95 0.95 0.95 0.95 0.0 0.0 0.0 +dft:total 1 1 1 0.96 0.96 0.97 0.98 0.98 0.98 0.98 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 4.02D-05s + + + Task times cpu: 1.0s wall: 1.0s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 T F T T F 1.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 60.2 + Time prior to 1st pass: 60.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6317.5200057412 -6.32D+03 1.19D-02 1.82D-02 60.4 + 3.78D-03 7.10D-03 + d= 0,ls=0.0,diis 2 -6317.5377055596 -1.77D-02 2.83D-03 1.88D-03 60.5 + 1.45D-03 5.99D-04 + d= 0,ls=0.0,diis 3 -6317.5389129705 -1.21D-03 1.60D-03 1.53D-04 60.6 + 9.61D-04 5.09D-05 + d= 0,ls=0.0,diis 4 -6317.5391179621 -2.05D-04 2.20D-04 1.95D-06 60.7 + 3.26D-04 4.63D-06 + d= 0,ls=0.0,diis 5 -6317.5391243350 -6.37D-06 2.90D-05 5.86D-08 60.9 + 7.07D-05 1.63D-07 + d= 0,ls=0.0,diis 6 -6317.5391245091 -1.74D-07 1.66D-06 7.23D-10 61.0 + 1.27D-06 3.87D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6317.539124509143 + One electron energy = -8693.508784267271 + Coulomb energy = 2544.484758188854 + Exchange-Corr. energy = -168.515098430727 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000055718 + + Total iterative time = 0.8s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.091360D+01 + MO Center= -4.9D-17, -1.7D-17, -8.0D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.531957 1 Sb dyz 23 0.737400 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-6.149318D+00 + MO Center= 5.0D-16, 2.2D-16, 1.1D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191329 1 Sb s 3 0.701198 1 Sb s + 2 -0.260039 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.531947D+00 + MO Center= -6.7D-17, -1.5D-16, -3.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.056652 1 Sb pz 12 -0.622711 1 Sb pz + 14 -0.479119 1 Sb py 11 0.282357 1 Sb py + 9 -0.181985 1 Sb pz 13 -0.161414 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-4.531947D+00 + MO Center= 3.8D-16, 8.8D-17, -4.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.056082 1 Sb py 11 -0.622375 1 Sb py + 15 0.440619 1 Sb pz 12 -0.259668 1 Sb pz + 13 -0.250338 1 Sb px 8 -0.181886 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.531947D+00 + MO Center= -2.6D-16, 1.5D-16, -6.0D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.132873 1 Sb px 10 -0.667630 1 Sb px + 15 0.247921 1 Sb pz 7 -0.195112 1 Sb px + 14 0.165104 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.763294D+00 + MO Center= -5.5D-16, -4.2D-17, -1.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.044498 1 Sb dyy 28 -0.643691 1 Sb dxx + 33 -0.400807 1 Sb dzz 25 -0.382056 1 Sb dyy + 22 0.235449 1 Sb dxx 29 0.194572 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.763294D+00 + MO Center= 1.8D-16, -2.9D-16, 1.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.410626 1 Sb dxz 29 -0.937865 1 Sb dxy + 32 -0.718717 1 Sb dyz 24 -0.515979 1 Sb dxz + 23 0.343052 1 Sb dxy 26 0.262892 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.763294D+00 + MO Center= -2.9D-16, -3.0D-16, 3.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.476515 1 Sb dyz 29 -1.075259 1 Sb dxy + 26 -0.540080 1 Sb dyz 23 0.393308 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.763294D+00 + MO Center= 2.4D-16, 3.9D-16, -2.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.180610 1 Sb dxz 29 1.139875 1 Sb dxy + 32 0.814747 1 Sb dyz 24 -0.431844 1 Sb dxz + 23 -0.416943 1 Sb dxy 26 -0.298018 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.763294D+00 + MO Center= 8.2D-16, -7.2D-17, -6.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.979687 1 Sb dzz 28 -0.835484 1 Sb dxx + 27 -0.358350 1 Sb dzz 22 0.305603 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-7.346694D-01 + MO Center= 1.0D-15, 1.6D-15, 9.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.671891 1 Sb s 6 0.437199 1 Sb s + 4 0.430929 1 Sb s 3 0.225914 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.666692D-01 + MO Center= 4.1D-16, 6.3D-16, -2.2D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.792849 1 Sb py 16 -0.445885 1 Sb px + 14 -0.392063 1 Sb py 13 0.220489 1 Sb px + 20 -0.190005 1 Sb py 11 0.175826 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-3.666692D-01 + MO Center= 5.0D-15, -5.9D-16, -5.1D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.671633 1 Sb pz 16 -0.580008 1 Sb px + 15 -0.332122 1 Sb pz 13 0.286813 1 Sb px + 17 -0.229884 1 Sb py 21 -0.160955 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-3.666692D-01 + MO Center= -1.3D-14, 1.1D-14, -1.1D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.613459 1 Sb pz 16 0.552381 1 Sb px + 17 0.398610 1 Sb py 15 -0.303355 1 Sb pz + 13 -0.273152 1 Sb px 14 -0.197112 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.694285D-01 + MO Center= 4.0D-14, 1.4D-14, -1.3D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.184802 1 Sb s 5 -1.895222 1 Sb s + 34 -1.319163 1 Sb dxx 37 -1.319163 1 Sb dyy + 39 -1.319163 1 Sb dzz 28 -0.512473 1 Sb dxx + 31 -0.512473 1 Sb dyy 33 -0.512473 1 Sb dzz + 4 -0.411143 1 Sb s 3 -0.344462 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.051537D-01 + MO Center= -2.0D-14, -6.7D-15, 1.3D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.270423 1 Sb px 16 1.104421 1 Sb px + 21 0.398080 1 Sb pz 13 -0.368604 1 Sb px + 18 0.346064 1 Sb pz 20 -0.240201 1 Sb py + 17 -0.208815 1 Sb py 10 0.158377 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.051537D-01 + MO Center= 1.4D-14, 3.6D-15, 1.6D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.291760 1 Sb pz 18 1.122970 1 Sb pz + 19 -0.401490 1 Sb px 15 -0.374795 1 Sb pz + 16 -0.349029 1 Sb px 12 0.161037 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.051537D-01 + MO Center= 4.4D-15, -1.9D-14, -4.4D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.331218 1 Sb py 17 1.157273 1 Sb py + 14 -0.386244 1 Sb py 19 0.234456 1 Sb px + 16 0.203820 1 Sb px 11 0.165956 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.246141D-01 + MO Center= 2.3D-15, 4.6D-17, -9.0D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.497353 1 Sb dxy 36 0.926629 1 Sb dxz + 29 -0.478343 1 Sb dxy 38 0.402207 1 Sb dyz + 30 -0.296020 1 Sb dxz 23 0.159605 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 3.246141D-01 + MO Center= 4.1D-16, -3.1D-15, 9.8D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.759790 1 Sb dyz 32 -0.562182 1 Sb dyz + 35 -0.375268 1 Sb dxy 26 0.187578 1 Sb dyz + 36 -0.157442 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.246141D-01 + MO Center= -3.5D-14, -2.1D-15, 3.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.542416 1 Sb dxz 35 -0.937861 1 Sb dxy + 30 -0.492739 1 Sb dxz 29 0.299609 1 Sb dxy + 24 0.164408 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.246141D-01 + MO Center= -3.5D-16, -5.6D-16, -2.9D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.039290 1 Sb dxx 39 -0.593988 1 Sb dzz + 37 -0.445301 1 Sb dyy 28 -0.332011 1 Sb dxx + 33 0.189755 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 3.246141D-01 + MO Center= -8.1D-17, -2.8D-16, 1.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.942973 1 Sb dyy 39 -0.857129 1 Sb dzz + 31 -0.301242 1 Sb dyy 33 0.273818 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 8.896633D-01 + MO Center= 6.3D-17, -7.3D-18, 2.8D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.696504 1 Sb s 34 -2.604887 1 Sb dxx + 37 -2.604887 1 Sb dyy 39 -2.604887 1 Sb dzz + 28 -1.132926 1 Sb dxx 31 -1.132926 1 Sb dyy + 33 -1.132926 1 Sb dzz 5 0.920931 1 Sb s + 4 -0.675710 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.091013D+01 + MO Center= 1.3D-16, 1.2D-16, -1.2D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.865179 1 Sb dyz 22 0.752446 1 Sb dxx + 23 0.655058 1 Sb dxy 25 -0.478282 1 Sb dyy + 27 -0.274164 1 Sb dzz 24 0.218005 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-6.133503D+00 + MO Center= 1.6D-16, 4.2D-16, 5.6D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.176461 1 Sb s 3 0.699822 1 Sb s + 2 -0.259701 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.513679D+00 + MO Center= -5.7D-16, 7.8D-16, -1.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.835376 1 Sb pz 13 0.652404 1 Sb px + 14 -0.498298 1 Sb py 12 -0.492402 1 Sb pz + 10 -0.384552 1 Sb px 11 0.293716 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.513679D+00 + MO Center= 1.5D-16, 7.4D-17, -8.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.799606 1 Sb pz 14 0.704679 1 Sb py + 13 -0.485637 1 Sb px 12 -0.471318 1 Sb pz + 11 -0.415364 1 Sb py 10 0.286253 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.513679D+00 + MO Center= -4.2D-16, -1.6D-15, -1.9D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.842799 1 Sb px 14 0.791778 1 Sb py + 10 -0.496778 1 Sb px 11 -0.466704 1 Sb py + 15 -0.185910 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.750171D+00 + MO Center= -6.0D-17, -1.2D-16, 7.2D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.986565 1 Sb dyy 33 -0.822391 1 Sb dzz + 25 -0.360707 1 Sb dyy 27 0.300682 1 Sb dzz + 29 -0.256236 1 Sb dxy 28 -0.164174 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.750171D+00 + MO Center= -3.4D-16, 8.7D-17, 1.7D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.438936 1 Sb dxy 30 1.111848 1 Sb dxz + 23 -0.526103 1 Sb dxy 24 -0.406513 1 Sb dxz + 32 0.207711 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.750171D+00 + MO Center= 5.5D-16, 7.5D-17, -9.1D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.464725 1 Sb dxz 29 -1.053443 1 Sb dxy + 24 -0.535532 1 Sb dxz 23 0.385159 1 Sb dxy + 32 -0.378844 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.750171D+00 + MO Center= 5.8D-17, -1.1D-16, -3.9D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.784991 1 Sb dyz 26 -0.652627 1 Sb dyz + 29 -0.403743 1 Sb dxy 30 0.170620 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.750171D+00 + MO Center= 2.9D-18, 2.1D-16, 3.6D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.043247 1 Sb dxx 33 -0.671307 1 Sb dzz + 22 -0.381431 1 Sb dxx 31 -0.371939 1 Sb dyy + 27 0.245443 1 Sb dzz 32 0.214734 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-5.306108D-01 + MO Center= 2.3D-15, -5.8D-16, -2.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.615210 1 Sb s 6 0.539498 1 Sb s + 4 0.488501 1 Sb s 3 0.225190 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-3.386049D-02 + MO Center= 3.9D-15, 3.1D-16, 2.3D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.442959 1 Sb px 16 -0.402276 1 Sb px + 20 0.396189 1 Sb py 17 -0.359802 1 Sb py + 13 0.238736 1 Sb px 14 0.213529 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-3.386049D-02 + MO Center= -3.1D-16, 2.2D-15, -1.0D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.433972 1 Sb py 19 0.400134 1 Sb px + 17 0.394115 1 Sb py 16 -0.363385 1 Sb px + 14 -0.233893 1 Sb py 13 0.215656 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-3.386049D-02 + MO Center= 1.9D-15, -5.6D-15, -2.8D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.587364 1 Sb pz 18 -0.533418 1 Sb pz + 15 0.316565 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.694117D-01 + MO Center= 1.4D-13, -3.9D-14, 4.5D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.351103 1 Sb s 5 -1.875877 1 Sb s + 34 -1.399501 1 Sb dxx 37 -1.399501 1 Sb dyy + 39 -1.399501 1 Sb dzz 28 -0.547205 1 Sb dxx + 31 -0.547205 1 Sb dyy 33 -0.547205 1 Sb dzz + 4 -0.440362 1 Sb s 3 -0.347566 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.413490D-01 + MO Center= -1.0D-14, -1.8D-14, 6.5D-15, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.147977 1 Sb py 20 1.019542 1 Sb py + 16 0.651603 1 Sb px 19 0.578702 1 Sb px + 18 -0.432321 1 Sb pz 14 -0.418408 1 Sb py + 21 -0.383953 1 Sb pz 13 -0.237492 1 Sb px + 11 0.181877 1 Sb py 15 0.157570 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.413490D-01 + MO Center= -4.1D-16, -8.5D-15, -2.5D-14, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.302684 1 Sb pz 21 1.156941 1 Sb pz + 17 0.481779 1 Sb py 15 -0.474795 1 Sb pz + 20 0.427878 1 Sb py 12 0.206387 1 Sb pz + 14 -0.175596 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.413490D-01 + MO Center= -1.3D-13, 6.6D-14, -2.1D-14, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.226585 1 Sb px 19 1.089356 1 Sb px + 17 -0.615935 1 Sb py 20 -0.547025 1 Sb py + 13 -0.447059 1 Sb px 14 0.224493 1 Sb py + 18 0.213191 1 Sb pz 10 0.194331 1 Sb px + 21 0.189339 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 4.001566D-01 + MO Center= -2.3D-15, 5.0D-15, -5.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.393401 1 Sb dyz 36 -0.954332 1 Sb dxz + 35 -0.641058 1 Sb dxy 32 -0.425917 1 Sb dyz + 30 0.291708 1 Sb dxz 29 0.195950 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 4.001566D-01 + MO Center= -1.9D-15, -5.7D-16, 4.0D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.493905 1 Sb dxy 36 -1.015603 1 Sb dxz + 29 -0.456637 1 Sb dxy 30 0.310436 1 Sb dxz + 23 0.151634 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 4.001566D-01 + MO Center= 7.9D-16, -6.2D-16, -1.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.149379 1 Sb dxz 38 1.149624 1 Sb dyz + 35 0.787758 1 Sb dxy 30 -0.351327 1 Sb dxz + 32 -0.351402 1 Sb dyz 29 -0.240792 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 4.001566D-01 + MO Center= -7.2D-16, -1.1D-15, 5.8D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.030103 1 Sb dzz 37 -0.656413 1 Sb dyy + 34 -0.373690 1 Sb dxx 33 -0.314869 1 Sb dzz + 31 0.200644 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 4.001566D-01 + MO Center= -3.3D-15, 5.3D-16, 6.4D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.973711 1 Sb dxx 37 -0.810480 1 Sb dyy + 28 -0.297631 1 Sb dxx 31 0.247737 1 Sb dyy + 39 -0.163230 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 9.001501D-01 + MO Center= -1.2D-15, 6.7D-16, -3.5D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.544805 1 Sb s 34 -2.572032 1 Sb dxx + 37 -2.572032 1 Sb dyy 39 -2.572032 1 Sb dzz + 28 -1.141916 1 Sb dxx 31 -1.141916 1 Sb dyy + 33 -1.141916 1 Sb dzz 5 0.995967 1 Sb s + 4 -0.709826 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 5 6 9 8 7 14 + overlap 1.000 1.000 0.787 0.621 0.774 1.000 0.959 0.879 0.917 0.631 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 12 13 15 16 17 18 19 21 + overlap 0.731 0.975 0.801 0.636 1.000 0.741 0.888 0.758 0.846 0.975 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 20 23 24 26 25 27 28 31 30 + overlap 0.906 0.911 0.855 1.000 0.933 0.678 0.688 0.999 0.913 0.859 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 34 32 33 36 35 37 38 39 + overlap 0.845 0.830 0.871 0.909 0.901 0.901 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7513 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.03E-4 3.06E-4 3.08E-4 5.13E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 0.73 0.74 0.75 0.75 0.75 0.75 0.12 0.0 0.0 0.0 +dft:xcrho 42 61 72 6.20E-2 6.40E-2 6.70E-2 6.36E-2 6.53E-2 6.74E-2 9.36E-4 0.0 0.0 0.0 +dft:tabcd 42 61 72 4.50E-2 5.00E-2 5.30E-2 5.03E-2 5.25E-2 5.42E-2 7.53E-4 0.0 0.0 0.0 +dft:ebf 42 61 72 1.40E-2 1.92E-2 2.20E-2 1.84E-2 1.93E-2 2.00E-2 2.78E-4 0.0 0.0 0.0 +dft:excf 42 61 72 1.30E-2 1.62E-2 1.90E-2 1.54E-2 1.60E-2 1.63E-2 2.26E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 3.34E-3 3.34E-3 3.34E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.70E-5 4.94E-5 5.17E-5 8.62E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.75E-3 4.00E-3 1.94E-3 1.95E-3 1.95E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 6.16E-3 6.16E-3 6.16E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 0.74 0.74 0.75 0.75 0.75 0.75 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 6.00E-3 6.50E-3 7.00E-3 5.69E-3 5.81E-3 5.86E-3 6.44E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.12E-2 1.30E-2 1.26E-2 1.26E-2 1.26E-2 1.26E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.93 0.94 0.94 0.95 0.95 0.95 0.95 0.0 0.0 0.0 +dft:total 1 1 1 0.96 0.96 0.97 0.98 0.98 0.98 0.98 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 3.94D-05s + + + Task times cpu: 1.0s wall: 1.0s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 61.2 + Time prior to 1st pass: 61.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6317.4985686170 -6.32D+03 1.19D-02 1.81D-02 61.3 + 3.79D-03 7.03D-03 + d= 0,ls=0.0,diis 2 -6317.5161808668 -1.76D-02 2.83D-03 1.87D-03 61.5 + 1.45D-03 5.96D-04 + d= 0,ls=0.0,diis 3 -6317.5173838268 -1.20D-03 1.60D-03 1.53D-04 61.6 + 9.71D-04 5.12D-05 + d= 0,ls=0.0,diis 4 -6317.5175891200 -2.05D-04 2.23D-04 1.98D-06 61.7 + 3.37D-04 4.75D-06 + d= 0,ls=0.0,diis 5 -6317.5175956935 -6.57D-06 2.96D-05 6.01D-08 61.8 + 7.33D-05 1.69D-07 + d= 0,ls=0.0,diis 6 -6317.5175958752 -1.82D-07 1.68D-06 7.38D-10 62.0 + 1.27D-06 3.88D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6317.517595875178 + One electron energy = -8693.495564978455 + Coulomb energy = 2544.471121230073 + Exchange-Corr. energy = -168.493152126795 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000055860 + + Total iterative time = 0.8s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.091342D+01 + MO Center= -1.5D-17, 2.0D-16, -3.0D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.972391 1 Sb dzz 22 -0.488034 1 Sb dxx + 25 -0.484357 1 Sb dyy 26 0.246986 1 Sb dyz + 23 -0.227331 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-6.149051D+00 + MO Center= -1.0D-17, 8.9D-18, 5.2D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191331 1 Sb s 3 0.701193 1 Sb s + 2 -0.260039 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.531680D+00 + MO Center= -6.7D-16, -9.8D-16, -1.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.909689 1 Sb pz 14 -0.548716 1 Sb py + 12 -0.536101 1 Sb pz 13 0.493460 1 Sb px + 11 0.323371 1 Sb py 10 -0.290807 1 Sb px + 9 -0.156673 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.531680D+00 + MO Center= 3.0D-16, 4.7D-16, -6.5D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.004364 1 Sb py 11 -0.591896 1 Sb py + 13 0.502222 1 Sb px 15 0.333394 1 Sb pz + 10 -0.295971 1 Sb px 12 -0.196477 1 Sb pz + 8 -0.172979 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.531680D+00 + MO Center= -3.3D-16, 3.2D-16, -1.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.936161 1 Sb px 15 -0.658362 1 Sb pz + 10 -0.551701 1 Sb px 12 0.387988 1 Sb pz + 14 -0.249577 1 Sb py 7 -0.161232 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.763027D+00 + MO Center= 8.9D-17, 6.1D-16, -1.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.862774 1 Sb dxx 29 0.813446 1 Sb dxy + 31 -0.754379 1 Sb dyy 22 -0.315584 1 Sb dxx + 23 -0.297541 1 Sb dxy 25 0.275936 1 Sb dyy + 30 -0.214312 1 Sb dxz 32 -0.181364 1 Sb dyz + + Vector 20 Occ=1.000000D+00 E=-1.763027D+00 + MO Center= -1.4D-18, -6.5D-16, 2.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.394367 1 Sb dxy 31 0.646393 1 Sb dyy + 23 -0.510030 1 Sb dxy 33 -0.438669 1 Sb dzz + 32 -0.271951 1 Sb dyz 30 -0.256756 1 Sb dxz + 25 -0.236437 1 Sb dyy 28 -0.207724 1 Sb dxx + 27 0.160456 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.763027D+00 + MO Center= 1.4D-16, 2.9D-16, 4.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.263277 1 Sb dyz 29 0.795326 1 Sb dxy + 33 0.604548 1 Sb dzz 26 -0.462080 1 Sb dyz + 28 -0.355154 1 Sb dxx 23 -0.290913 1 Sb dxy + 31 -0.249394 1 Sb dyy 30 0.234346 1 Sb dxz + 27 -0.221131 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.763027D+00 + MO Center= 1.7D-16, -3.7D-16, 1.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.298774 1 Sb dyz 33 -0.686344 1 Sb dzz + 26 -0.475064 1 Sb dyz 28 0.416406 1 Sb dxx + 29 -0.371510 1 Sb dxy 30 -0.362569 1 Sb dxz + 31 0.269938 1 Sb dyy 27 0.251050 1 Sb dzz + 22 -0.152313 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.763027D+00 + MO Center= 5.4D-16, 1.4D-17, -2.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.758613 1 Sb dxz 24 -0.643264 1 Sb dxz + 33 -0.299316 1 Sb dzz 28 0.207989 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-7.343399D-01 + MO Center= -9.0D-16, 8.6D-16, 1.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.671682 1 Sb s 6 0.437616 1 Sb s + 4 0.430978 1 Sb s 3 0.225888 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.663693D-01 + MO Center= -1.5D-15, -2.4D-15, 8.8D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.786247 1 Sb pz 15 -0.388831 1 Sb pz + 17 0.346284 1 Sb py 16 -0.319067 1 Sb px + 21 -0.188712 1 Sb pz 12 0.174378 1 Sb pz + 14 -0.171251 1 Sb py 13 0.157792 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-3.663693D-01 + MO Center= -3.3D-15, -2.0D-15, 1.1D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.758232 1 Sb py 16 0.497546 1 Sb px + 14 -0.374976 1 Sb py 13 -0.246057 1 Sb px + 20 -0.181988 1 Sb py 11 0.168164 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-3.663693D-01 + MO Center= 4.9D-16, -4.0D-16, -5.5D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.700389 1 Sb px 18 0.451977 1 Sb pz + 17 -0.380885 1 Sb py 13 -0.346371 1 Sb px + 15 -0.223521 1 Sb pz 14 0.188363 1 Sb py + 19 -0.168105 1 Sb px 10 0.155336 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.695767D-01 + MO Center= 4.4D-14, 1.6D-15, -3.6D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.185178 1 Sb s 5 -1.895185 1 Sb s + 34 -1.319358 1 Sb dxx 37 -1.319358 1 Sb dyy + 39 -1.319358 1 Sb dzz 28 -0.512586 1 Sb dxx + 31 -0.512586 1 Sb dyy 33 -0.512586 1 Sb dzz + 4 -0.411296 1 Sb s 3 -0.344485 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.053111D-01 + MO Center= -3.6D-15, -6.4D-15, 1.1D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.075316 1 Sb pz 18 0.934990 1 Sb pz + 19 0.625097 1 Sb px 16 0.543524 1 Sb px + 20 -0.531945 1 Sb py 17 -0.462527 1 Sb py + 15 -0.312080 1 Sb pz 13 -0.181417 1 Sb px + 14 0.154382 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 2.053111D-01 + MO Center= 3.9D-15, -6.1D-15, -9.1D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.220863 1 Sb py 17 1.061544 1 Sb py + 19 0.485995 1 Sb px 16 0.422574 1 Sb px + 14 -0.354321 1 Sb py 21 0.321429 1 Sb pz + 18 0.279483 1 Sb pz 11 0.152242 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.053111D-01 + MO Center= -4.4D-14, 1.3D-14, 3.0D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.096849 1 Sb px 16 0.953713 1 Sb px + 21 -0.755245 1 Sb pz 18 -0.656688 1 Sb pz + 13 -0.318329 1 Sb px 20 -0.237787 1 Sb py + 15 0.219188 1 Sb pz 17 -0.206757 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.248873D-01 + MO Center= -1.2D-16, -1.6D-16, 8.9D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.560075 1 Sb dxy 38 -0.907807 1 Sb dyz + 29 -0.498370 1 Sb dxy 32 0.290001 1 Sb dyz + 23 0.166286 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 3.248873D-01 + MO Center= 4.3D-15, 2.6D-15, 1.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.508147 1 Sb dxz 38 0.829581 1 Sb dyz + 35 0.547507 1 Sb dxy 30 -0.481781 1 Sb dxz + 32 -0.265012 1 Sb dyz 29 -0.174902 1 Sb dxy + 24 0.160751 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.248873D-01 + MO Center= 2.2D-15, -1.1D-15, 2.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.322935 1 Sb dyz 36 -0.991705 1 Sb dxz + 35 0.727212 1 Sb dxy 32 -0.422615 1 Sb dyz + 30 0.316803 1 Sb dxz 29 -0.232310 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.248873D-01 + MO Center= -1.3D-16, -2.8D-17, -7.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.041811 1 Sb dxx 39 -0.560662 1 Sb dzz + 37 -0.481149 1 Sb dyy 28 -0.332809 1 Sb dxx + 33 0.179105 1 Sb dzz 31 0.153704 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 3.248873D-01 + MO Center= -3.0D-17, -2.8D-16, 1.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.925195 1 Sb dyy 39 -0.879287 1 Sb dzz + 31 -0.295556 1 Sb dyy 33 0.280890 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 8.898896D-01 + MO Center= -5.3D-16, 3.2D-16, 1.2D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.696178 1 Sb s 34 -2.604814 1 Sb dxx + 37 -2.604814 1 Sb dyy 39 -2.604814 1 Sb dzz + 28 -1.132940 1 Sb dxx 31 -1.132940 1 Sb dyy + 33 -1.132940 1 Sb dzz 5 0.921103 1 Sb s + 4 -0.675767 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.090994D+01 + MO Center= -1.1D-17, -4.0D-17, -5.6D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.838009 1 Sb dxx 27 -0.802172 1 Sb dzz + 23 -0.492903 1 Sb dxy 26 -0.162607 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-6.133231D+00 + MO Center= 4.8D-17, 1.1D-16, 1.7D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.176468 1 Sb s 3 0.699815 1 Sb s + 2 -0.259700 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.513416D+00 + MO Center= -2.1D-16, 7.1D-17, 1.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.049288 1 Sb pz 12 -0.618490 1 Sb pz + 13 0.396763 1 Sb px 14 0.336660 1 Sb py + 10 -0.233867 1 Sb px 11 -0.198440 1 Sb py + 9 -0.180770 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.513416D+00 + MO Center= 5.6D-16, -5.5D-16, 1.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.077141 1 Sb px 10 -0.634908 1 Sb px + 14 -0.353900 1 Sb py 15 -0.293748 1 Sb pz + 11 0.208602 1 Sb py 7 -0.185569 1 Sb px + 12 0.173146 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-4.513416D+00 + MO Center= 5.3D-16, -2.4D-16, -1.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.064510 1 Sb py 11 -0.627462 1 Sb py + 15 -0.429503 1 Sb pz 12 0.253166 1 Sb pz + 13 0.232619 1 Sb px 8 -0.183393 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.749952D+00 + MO Center= 2.8D-16, 1.3D-16, -1.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.056894 1 Sb dyy 28 -0.568733 1 Sb dxx + 33 -0.488162 1 Sb dzz 25 -0.386420 1 Sb dyy + 22 0.207939 1 Sb dxx 29 0.193620 1 Sb dxy + 27 0.178481 1 Sb dzz 32 -0.150947 1 Sb dyz + + Vector 20 Occ=1.000000D+00 E=-1.749952D+00 + MO Center= -9.6D-17, 3.4D-17, 2.4D-18, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.937668 1 Sb dzz 28 0.880036 1 Sb dxx + 27 0.342829 1 Sb dzz 22 -0.321757 1 Sb dxx + 29 -0.281298 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.749952D+00 + MO Center= -2.8D-16, 7.2D-17, -1.7D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.257917 1 Sb dxy 32 1.183748 1 Sb dyz + 30 0.580208 1 Sb dxz 23 -0.459918 1 Sb dxy + 26 -0.432800 1 Sb dyz 24 -0.212135 1 Sb dxz + 28 0.165436 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.749952D+00 + MO Center= -4.5D-18, 3.7D-16, 6.2D-18, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.289907 1 Sb dxy 32 -1.271729 1 Sb dyz + 23 -0.471614 1 Sb dxy 26 0.464968 1 Sb dyz + 30 -0.270544 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.749952D+00 + MO Center= -7.0D-17, 3.5D-17, -3.9D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.732428 1 Sb dxz 24 -0.633408 1 Sb dxz + 32 -0.598752 1 Sb dyz 29 -0.236760 1 Sb dxy + 26 0.218915 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-5.308574D-01 + MO Center= 9.1D-16, 1.6D-15, -5.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.615392 1 Sb s 6 0.538288 1 Sb s + 4 0.488257 1 Sb s 3 0.225186 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-3.400395D-02 + MO Center= -1.3D-15, 3.0D-15, 3.0D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.466652 1 Sb px 16 0.425640 1 Sb px + 20 0.370010 1 Sb py 17 -0.337491 1 Sb py + 13 -0.252377 1 Sb px 14 0.200110 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-3.400395D-02 + MO Center= 5.1D-16, 2.9D-16, -6.4D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.450957 1 Sb py 17 0.411324 1 Sb py + 19 -0.348693 1 Sb px 16 0.318048 1 Sb px + 14 -0.243888 1 Sb py 13 -0.188582 1 Sb px + 21 0.174036 1 Sb pz 18 -0.158740 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-3.400395D-02 + MO Center= -3.7D-15, 5.5D-16, -1.9D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.569546 1 Sb pz 18 0.519491 1 Sb pz + 15 -0.308024 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.695954D-01 + MO Center= 6.0D-15, 8.7D-15, 2.7D-15, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.349593 1 Sb s 5 -1.876313 1 Sb s + 34 -1.398756 1 Sb dxx 37 -1.398756 1 Sb dyy + 39 -1.398756 1 Sb dzz 28 -0.546636 1 Sb dxx + 31 -0.546636 1 Sb dyy 33 -0.546636 1 Sb dzz + 4 -0.439649 1 Sb s 3 -0.347516 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.414756D-01 + MO Center= -1.3D-15, -2.2D-16, -3.1D-15, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.382819 1 Sb pz 21 1.229121 1 Sb pz + 15 -0.503898 1 Sb pz 12 0.219033 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.414756D-01 + MO Center= -6.3D-15, 1.7D-15, 4.8D-15, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.380135 1 Sb px 19 1.226735 1 Sb px + 13 -0.502920 1 Sb px 10 0.218608 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.414756D-01 + MO Center= -1.1D-15, -8.7D-15, 1.8D-16, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.382832 1 Sb py 20 1.229132 1 Sb py + 14 -0.503902 1 Sb py 11 0.219035 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.998331D-01 + MO Center= 5.0D-15, -1.7D-15, -5.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.741462 1 Sb dxz 30 -0.532398 1 Sb dxz + 35 0.475914 1 Sb dxy 24 0.176794 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.998331D-01 + MO Center= 2.3D-17, -3.0D-15, 8.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.729334 1 Sb dxy 29 -0.528690 1 Sb dxy + 36 -0.463792 1 Sb dxz 38 0.239939 1 Sb dyz + 23 0.175563 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 3.998331D-01 + MO Center= 8.6D-17, -1.4D-15, -1.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.789305 1 Sb dyz 32 -0.547025 1 Sb dyz + 35 -0.214894 1 Sb dxy 26 0.181652 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.998331D-01 + MO Center= -7.5D-16, -1.4D-16, 7.6D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.042241 1 Sb dxx 39 -0.554548 1 Sb dzz + 37 -0.487693 1 Sb dyy 28 -0.318633 1 Sb dxx + 33 0.169536 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 3.998331D-01 + MO Center= 1.3D-17, -5.8D-16, -6.8D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.921907 1 Sb dyy 39 -0.883308 1 Sb dzz + 31 -0.281845 1 Sb dyy 33 0.270044 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 9.001050D-01 + MO Center= -6.5D-17, 1.1D-16, -1.6D-18, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.546252 1 Sb s 34 -2.572396 1 Sb dxx + 37 -2.572396 1 Sb dyy 39 -2.572396 1 Sb dzz + 28 -1.142092 1 Sb dxx 31 -1.142092 1 Sb dyy + 33 -1.142092 1 Sb dzz 5 0.995629 1 Sb s + 4 -0.709915 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 9 8 13 + overlap 1.000 1.000 0.765 0.907 0.681 1.000 0.740 0.771 0.816 0.634 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 10 12 14 15 16 18 17 19 19 + overlap 0.648 0.850 0.748 0.764 1.000 0.704 0.760 0.940 0.673 0.685 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 27 26 25 28 29 31 + overlap 0.689 0.595 0.877 1.000 0.790 0.945 0.802 0.999 0.707 0.879 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 33 32 34 35 36 37 38 39 + overlap 0.743 0.770 0.868 0.640 1.000 1.000 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7512 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.08E-4 3.10E-4 3.12E-4 5.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 0.73 0.73 0.74 0.74 0.74 0.74 0.12 0.0 0.0 0.0 +dft:xcrho 42 63 72 5.80E-2 6.25E-2 6.60E-2 6.26E-2 6.51E-2 6.67E-2 9.27E-4 0.0 0.0 0.0 +dft:tabcd 42 63 72 4.70E-2 5.02E-2 5.20E-2 5.07E-2 5.24E-2 5.38E-2 7.48E-4 0.0 0.0 0.0 +dft:ebf 42 63 72 1.70E-2 2.05E-2 2.20E-2 1.84E-2 1.94E-2 2.00E-2 2.78E-4 0.0 0.0 0.0 +dft:excf 42 63 72 1.00E-2 1.35E-2 1.70E-2 1.16E-2 1.19E-2 1.25E-2 1.74E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 3.50E-3 4.00E-3 3.33E-3 3.33E-3 3.33E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.82E-5 4.98E-5 5.39E-5 8.98E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.92E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 6.50E-3 7.00E-3 6.14E-3 6.14E-3 6.15E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 0.73 0.73 0.74 0.74 0.74 0.74 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.75E-3 4.00E-3 5.66E-3 5.77E-3 5.81E-3 6.38E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.00E-3 1.05E-2 1.20E-2 1.28E-2 1.28E-2 1.28E-2 1.28E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.91 0.93 0.94 0.95 0.95 0.95 0.95 0.0 0.0 0.0 +dft:total 1 1 1 0.94 0.95 0.97 0.98 0.98 0.98 0.98 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 1.0s wall: 1.0s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 T T F F F 1.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 62.2 + Time prior to 1st pass: 62.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6316.3436297248 -6.32D+03 1.21D-02 1.83D-02 62.4 + 4.88D-03 5.87D-03 + d= 0,ls=0.0,diis 2 -6316.3619987890 -1.84D-02 3.34D-03 2.04D-03 62.6 + 1.53D-03 7.73D-04 + d= 0,ls=0.0,diis 3 -6316.3636148049 -1.62D-03 1.79D-03 1.72D-04 62.8 + 1.39D-03 7.09D-05 + d= 0,ls=0.0,diis 4 -6316.3638797268 -2.65D-04 2.68D-04 2.73D-06 63.0 + 7.79D-04 7.96D-06 + d= 0,ls=0.0,diis 5 -6316.3638915560 -1.18D-05 3.62D-05 7.01D-08 63.2 + 2.36D-04 4.20D-07 + d= 0,ls=0.0,diis 6 -6316.3638920683 -5.12D-07 1.34D-06 2.86D-10 63.4 + 1.17D-05 1.18D-09 + d= 0,ls=0.0,diis 7 -6316.3638920694 -1.04D-09 1.50D-07 1.79D-12 63.6 + 6.02D-07 5.94D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6316.363892069381 + One electron energy = -8693.301244048822 + Coulomb energy = 2544.270024562894 + Exchange-Corr. energy = -167.332672583453 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000051538 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.090188D+01 + MO Center= 2.0D-17, 2.1D-16, 1.5D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.980406 1 Sb dyy 27 -0.536787 1 Sb dzz + 22 -0.443620 1 Sb dxx 23 -0.264341 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-6.129956D+00 + MO Center= 3.1D-16, 1.9D-16, 2.1D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191029 1 Sb s 3 0.700730 1 Sb s + 2 -0.260321 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.513468D+00 + MO Center= -5.9D-16, 1.4D-16, -2.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.102903 1 Sb pz 12 -0.650285 1 Sb pz + 13 0.344150 1 Sb px 10 -0.202915 1 Sb px + 14 0.191568 1 Sb py 9 -0.190097 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.513468D+00 + MO Center= 5.6D-16, 4.7D-16, 1.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.979805 1 Sb py 11 -0.577705 1 Sb py + 13 0.544018 1 Sb px 15 -0.339942 1 Sb pz + 10 -0.320759 1 Sb px 12 0.200434 1 Sb pz + 8 -0.168880 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.513468D+00 + MO Center= -3.3D-16, -3.8D-16, 1.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.978335 1 Sb px 14 -0.612223 1 Sb py + 10 -0.576838 1 Sb px 11 0.360974 1 Sb py + 15 -0.198940 1 Sb pz 7 -0.168626 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.748112D+00 + MO Center= 3.2D-16, -2.9D-16, -4.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.034490 1 Sb dyy 28 -0.639397 1 Sb dxx + 33 -0.395093 1 Sb dzz 25 -0.378535 1 Sb dyy + 29 0.267468 1 Sb dxy 22 0.233965 1 Sb dxx + 32 0.215599 1 Sb dyz + + Vector 20 Occ=1.000000D+00 E=-1.748112D+00 + MO Center= 2.9D-18, -8.4D-19, -1.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.688597 1 Sb dxz 24 -0.617883 1 Sb dxz + 29 -0.536702 1 Sb dxy 28 -0.260729 1 Sb dxx + 33 0.235037 1 Sb dzz 23 0.196387 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.748112D+00 + MO Center= -6.7D-17, 2.7D-16, -4.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.816413 1 Sb dyz 26 -0.664653 1 Sb dyz + 28 0.156155 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.748112D+00 + MO Center= -1.7D-16, -2.3D-16, -3.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.604499 1 Sb dxy 30 0.680948 1 Sb dxz + 23 -0.587110 1 Sb dxy 28 0.328457 1 Sb dxx + 24 -0.249169 1 Sb dxz 33 -0.244299 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.748112D+00 + MO Center= -2.4D-16, 1.1D-16, -1.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.925034 1 Sb dzz 28 -0.721525 1 Sb dxx + 29 0.669503 1 Sb dxy 27 -0.338484 1 Sb dzz + 22 0.264017 1 Sb dxx 30 -0.256264 1 Sb dxz + 23 -0.244981 1 Sb dxy 31 -0.203509 1 Sb dyy + 32 0.199282 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-7.268067D-01 + MO Center= 1.3D-15, 3.1D-16, 5.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.676330 1 Sb s 4 0.430746 1 Sb s + 6 0.417668 1 Sb s 3 0.226688 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.583645D-01 + MO Center= -6.3D-16, -1.7D-15, 2.3D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.888433 1 Sb py 14 -0.438587 1 Sb py + 18 0.252730 1 Sb pz 20 -0.203147 1 Sb py + 11 0.196776 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-3.583645D-01 + MO Center= 6.5D-16, 1.5D-15, -1.5D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.838430 1 Sb pz 15 -0.413902 1 Sb pz + 16 0.299959 1 Sb px 17 -0.246622 1 Sb py + 21 -0.191713 1 Sb pz 12 0.185701 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-3.583645D-01 + MO Center= -1.0D-15, -3.0D-15, 2.5D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.873619 1 Sb px 13 -0.431274 1 Sb px + 18 -0.294831 1 Sb pz 19 -0.199759 1 Sb px + 10 0.193495 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.842396D-01 + MO Center= 7.3D-13, -8.3D-13, 6.6D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.177822 1 Sb s 5 -1.894909 1 Sb s + 34 -1.315441 1 Sb dxx 37 -1.315441 1 Sb dyy + 39 -1.315441 1 Sb dzz 28 -0.510964 1 Sb dxx + 31 -0.510964 1 Sb dyy 33 -0.510964 1 Sb dzz + 4 -0.409282 1 Sb s 3 -0.344016 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.176640D-01 + MO Center= -7.8D-14, 5.6D-14, 9.9D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.091442 1 Sb pz 18 0.943281 1 Sb pz + 20 0.576572 1 Sb py 19 -0.556851 1 Sb px + 17 0.498304 1 Sb py 16 -0.481260 1 Sb px + 15 -0.314290 1 Sb pz 14 -0.166029 1 Sb py + 13 0.160350 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.176640D-01 + MO Center= -5.4D-13, -9.3D-14, -1.7D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.227129 1 Sb px 16 1.060550 1 Sb px + 21 0.421049 1 Sb pz 20 0.388116 1 Sb py + 18 0.363893 1 Sb pz 13 -0.353362 1 Sb px + 17 0.335431 1 Sb py 10 0.151875 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.176640D-01 + MO Center= -1.4D-13, 9.6D-13, -5.7D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.162193 1 Sb py 17 1.004429 1 Sb py + 21 -0.682082 1 Sb pz 18 -0.589491 1 Sb pz + 14 -0.334664 1 Sb py 15 0.196411 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 3.331857D-01 + MO Center= 1.6D-14, -9.7D-14, -2.5D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.661659 1 Sb dxy 36 0.540213 1 Sb dxz + 29 -0.532349 1 Sb dxy 38 0.457640 1 Sb dyz + 23 0.177733 1 Sb dxy 30 -0.173069 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.331857D-01 + MO Center= 8.6D-15, 9.5D-16, 2.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.631455 1 Sb dxz 35 -0.647654 1 Sb dxy + 30 -0.522673 1 Sb dxz 38 0.425768 1 Sb dyz + 29 0.207490 1 Sb dxy 24 0.174503 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.331857D-01 + MO Center= 2.0D-15, -4.0D-15, -4.0D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.694595 1 Sb dyz 36 -0.555793 1 Sb dxz + 32 -0.542901 1 Sb dyz 35 -0.286026 1 Sb dxy + 26 0.181256 1 Sb dyz 30 0.178061 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.331857D-01 + MO Center= 3.0D-16, 1.8D-15, 8.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.942739 1 Sb dyy 39 -0.857405 1 Sb dzz + 31 -0.302027 1 Sb dyy 33 0.274688 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 3.331857D-01 + MO Center= 1.0D-15, 5.7D-17, 3.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.039316 1 Sb dxx 39 -0.593559 1 Sb dzz + 37 -0.445757 1 Sb dyy 28 -0.332968 1 Sb dxx + 33 0.190160 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 9.004421D-01 + MO Center= -1.8D-15, 2.6D-15, -2.0D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.702566 1 Sb s 34 -2.605607 1 Sb dxx + 37 -2.605607 1 Sb dyy 39 -2.605607 1 Sb dzz + 28 -1.130657 1 Sb dxx 31 -1.130657 1 Sb dyy + 33 -1.130657 1 Sb dzz 5 0.916675 1 Sb s + 4 -0.670162 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.089825D+01 + MO Center= 5.0D-17, -9.9D-18, 1.5D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 -0.888278 1 Sb dzz 22 0.823946 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-6.113882D+00 + MO Center= 1.1D-16, 2.0D-16, 2.0D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.175459 1 Sb s 3 0.699346 1 Sb s + 2 -0.259936 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.495260D+00 + MO Center= -1.7D-17, 1.6D-16, -3.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.144175 1 Sb pz 12 -0.674752 1 Sb pz + 13 0.248410 1 Sb px 9 -0.197271 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.495260D+00 + MO Center= -2.3D-16, -7.5D-16, 2.5D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.140134 1 Sb px 10 -0.672369 1 Sb px + 15 -0.249073 1 Sb pz 7 -0.196574 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.495260D+00 + MO Center= -3.5D-16, -1.7D-16, -1.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.166879 1 Sb py 11 -0.688141 1 Sb py + 8 -0.201185 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.735328D+00 + MO Center= 1.9D-16, -2.0D-16, 1.4D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.053549 1 Sb dyy 33 -0.619554 1 Sb dzz + 28 -0.433995 1 Sb dxx 25 -0.385337 1 Sb dyy + 27 0.226603 1 Sb dzz 30 0.195379 1 Sb dxz + 22 0.158734 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.735328D+00 + MO Center= -2.4D-16, 1.0D-16, -1.8D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.198194 1 Sb dxy 30 -0.697422 1 Sb dxz + 28 0.613022 1 Sb dxx 33 -0.544531 1 Sb dzz + 23 -0.438241 1 Sb dxy 32 0.376427 1 Sb dyz + 24 0.255083 1 Sb dxz 22 -0.224214 1 Sb dxx + 27 0.199163 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.735328D+00 + MO Center= 6.7D-17, 1.2D-16, -2.6D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.292538 1 Sb dxz 28 0.659530 1 Sb dxx + 33 -0.529944 1 Sb dzz 29 -0.486097 1 Sb dxy + 24 -0.472748 1 Sb dxz 22 -0.241224 1 Sb dxx + 32 0.213527 1 Sb dyz 27 0.193828 1 Sb dzz + 23 0.177791 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.735328D+00 + MO Center= -1.7D-17, -2.5D-17, -3.0D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.229992 1 Sb dxy 30 0.967957 1 Sb dxz + 32 -0.876056 1 Sb dyz 23 -0.449871 1 Sb dxy + 24 -0.354031 1 Sb dxz 26 0.320419 1 Sb dyz + 33 0.254564 1 Sb dzz 28 -0.166217 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.735328D+00 + MO Center= 1.2D-16, -2.9D-16, 6.6D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.569254 1 Sb dyz 26 -0.573957 1 Sb dyz + 30 0.534417 1 Sb dxz 29 0.467017 1 Sb dxy + 28 -0.335410 1 Sb dxx 33 0.336527 1 Sb dzz + 24 -0.195464 1 Sb dxz 23 -0.170812 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-5.242891D-01 + MO Center= 7.6D-16, -3.0D-16, -1.0D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.564288 1 Sb s 6 0.543710 1 Sb s + 4 0.512644 1 Sb s 3 0.221574 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-3.073327D-02 + MO Center= 2.4D-15, 1.2D-15, -1.0D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.483090 1 Sb px 19 -0.450461 1 Sb px + 18 0.326290 1 Sb pz 21 -0.304252 1 Sb pz + 13 -0.277574 1 Sb px 15 -0.187480 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-3.073327D-02 + MO Center= 4.4D-15, -7.3D-17, 5.2D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.558233 1 Sb py 20 -0.520529 1 Sb py + 14 -0.320751 1 Sb py 16 -0.178157 1 Sb px + 19 0.166124 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-3.073327D-02 + MO Center= 3.8D-15, -2.7D-16, -1.9D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.486723 1 Sb pz 21 -0.453849 1 Sb pz + 16 -0.292529 1 Sb px 15 -0.279662 1 Sb pz + 19 0.272771 1 Sb px 13 0.168082 1 Sb px + 17 -0.167977 1 Sb py 20 0.156632 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.887801D-01 + MO Center= -3.1D-14, 1.3D-13, 7.2D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.105305 1 Sb s 5 -1.948743 1 Sb s + 34 -1.287532 1 Sb dxx 37 -1.287532 1 Sb dyy + 39 -1.287532 1 Sb dzz 28 -0.470506 1 Sb dxx + 31 -0.470506 1 Sb dyy 33 -0.470506 1 Sb dzz + 4 -0.364509 1 Sb s 3 -0.347429 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.796016D-01 + MO Center= -3.1D-15, -2.0D-15, -1.6D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.332031 1 Sb pz 21 1.220966 1 Sb pz + 15 -0.481479 1 Sb pz 16 0.265894 1 Sb px + 19 0.243724 1 Sb px 12 0.209196 1 Sb pz + 17 0.166635 1 Sb py 20 0.152741 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 2.796016D-01 + MO Center= -5.1D-15, -1.7D-15, 1.5D-15, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.276139 1 Sb px 19 1.169734 1 Sb px + 13 -0.461276 1 Sb px 17 0.390018 1 Sb py + 20 0.357498 1 Sb py 18 -0.303528 1 Sb pz + 21 -0.278220 1 Sb pz 10 0.200418 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.796016D-01 + MO Center= 3.7D-14, -1.2D-13, 6.9D-15, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.301112 1 Sb py 20 1.192625 1 Sb py + 14 -0.470303 1 Sb py 16 -0.416585 1 Sb px + 19 -0.381850 1 Sb px 11 0.204340 1 Sb py + 13 0.150580 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.910061D-01 + MO Center= -2.1D-15, 3.6D-17, 1.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.553496 1 Sb dxy 36 0.918557 1 Sb dxz + 29 -0.475795 1 Sb dxy 30 -0.281330 1 Sb dxz + 23 0.158084 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 3.910061D-01 + MO Center= -7.0D-16, -6.4D-16, 1.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.410056 1 Sb dyz 36 1.001748 1 Sb dxz + 35 -0.521059 1 Sb dxy 32 -0.431863 1 Sb dyz + 30 -0.306809 1 Sb dxz 29 0.159587 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 3.910061D-01 + MO Center= -3.5D-15, 4.2D-16, -8.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.189964 1 Sb dxz 38 -1.126427 1 Sb dyz + 35 -0.760531 1 Sb dxy 30 -0.364455 1 Sb dxz + 32 0.344995 1 Sb dyz 29 0.232931 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.910061D-01 + MO Center= -1.4D-15, -1.5D-16, -9.7D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.983929 1 Sb dzz 34 -0.791511 1 Sb dxx + 33 -0.301352 1 Sb dzz 28 0.242419 1 Sb dxx + 37 -0.192418 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 3.910061D-01 + MO Center= -2.6D-15, -7.1D-16, -4.2D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.025051 1 Sb dyy 34 -0.679164 1 Sb dxx + 39 -0.345887 1 Sb dzz 31 -0.313946 1 Sb dyy + 28 0.208010 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 9.134959D-01 + MO Center= 1.3D-15, -5.6D-15, -5.6D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.751128 1 Sb s 34 -2.622418 1 Sb dxx + 37 -2.622418 1 Sb dyy 39 -2.622418 1 Sb dzz + 28 -1.157334 1 Sb dxx 31 -1.157334 1 Sb dyy + 33 -1.157334 1 Sb dzz 5 0.925443 1 Sb s + 4 -0.711316 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 8 9 7 11 + overlap 1.000 1.000 0.895 0.901 0.930 1.000 0.875 0.950 0.851 0.856 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 12 14 10 15 16 18 17 19 20 + overlap 0.788 0.897 0.974 0.962 1.000 0.980 0.873 0.892 0.954 0.710 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 23 22 21 24 26 25 27 28 29 30 + overlap 0.798 0.720 0.733 0.999 0.907 0.694 0.723 0.999 0.731 0.829 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 36 35 37 38 39 + overlap 0.846 0.932 0.788 0.721 0.810 0.810 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7522 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 0.0 0.0 0.0 3.58E-4 3.61E-4 3.65E-4 5.22E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 7 7 7 1.4 1.4 1.4 1.4 1.4 1.4 0.20 0.0 0.0 0.0 +dft:xcrho 63 73 77 0.19 0.20 0.21 0.20 0.20 0.21 2.76E-3 0.0 0.0 0.0 +dft:tabcd 63 73 77 0.28 0.29 0.31 0.28 0.29 0.31 4.02E-3 0.0 0.0 0.0 +dft:ebf 63 73 77 7.10E-2 7.50E-2 7.90E-2 7.25E-2 7.44E-2 7.96E-2 1.03E-3 0.0 0.0 0.0 +dft:excf 63 73 77 0.12 0.13 0.14 0.13 0.13 0.14 1.86E-3 0.0 0.0 0.0 +dft:diag 15 15 15 3.00E-3 3.00E-3 3.00E-3 3.83E-3 3.84E-3 3.84E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 5.94E-5 6.09E-5 6.41E-5 9.16E-6 0.0 0.0 0.0 +dft:bld12 14 14 14 2.00E-3 2.75E-3 3.00E-3 2.31E-3 2.34E-3 2.41E-3 1.72E-4 0.0 0.0 0.0 +dft:diis 7 7 7 7.00E-3 7.50E-3 8.00E-3 7.39E-3 7.39E-3 7.40E-3 1.06E-3 0.0 0.0 0.0 +dft:fockb 7 7 7 1.4 1.4 1.4 1.4 1.4 1.4 0.20 0.0 0.0 0.0 +dft:dgemm 106 106 106 5.00E-3 5.75E-3 6.00E-3 6.78E-3 6.91E-3 6.95E-3 6.56E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 1.02E-2 1.30E-2 1.28E-2 1.28E-2 1.28E-2 1.28E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.66D+02 + with a timing overhead of 1.40D-04s + + + Task times cpu: 1.7s wall: 1.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 T T F F F 1.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 63.8 + Time prior to 1st pass: 63.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6316.2840218876 -6.32D+03 1.22D-02 1.89D-02 64.0 + 5.32D-03 6.18D-03 + d= 0,ls=0.0,diis 2 -6316.3028339122 -1.88D-02 3.45D-03 2.09D-03 64.3 + 1.55D-03 8.19D-04 + d= 0,ls=0.0,diis 3 -6316.3045414825 -1.71D-03 1.81D-03 1.76D-04 64.5 + 1.44D-03 7.28D-05 + d= 0,ls=0.0,diis 4 -6316.3048156241 -2.74D-04 2.85D-04 2.96D-06 64.7 + 8.86D-04 9.54D-06 + d= 0,ls=0.0,diis 5 -6316.3048296072 -1.40D-05 3.86D-05 7.00D-08 64.9 + 2.93D-04 5.88D-07 + d= 0,ls=0.0,diis 6 -6316.3048303147 -7.08D-07 1.75D-06 2.18D-10 65.1 + 1.52D-05 1.90D-09 + d= 0,ls=0.0,diis 7 -6316.3048303163 -1.61D-09 2.94D-07 5.71D-12 65.3 + 7.86D-07 9.03D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6316.304830316280 + One electron energy = -8693.311782596307 + Coulomb energy = 2544.280803970912 + Exchange-Corr. energy = -167.273851690885 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000050318 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.090239D+01 + MO Center= -1.7D-16, -2.7D-16, -2.6D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.004300 1 Sb dxz 23 0.953209 1 Sb dxy + 26 0.933901 1 Sb dyz 22 0.216089 1 Sb dxx + 27 -0.202110 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.128612D+00 + MO Center= -1.1D-16, 5.0D-17, 6.2D-18, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191292 1 Sb s 3 0.700668 1 Sb s + 2 -0.260378 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.512238D+00 + MO Center= 1.5D-16, 5.8D-16, -3.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.160514 1 Sb pz 12 -0.684303 1 Sb pz + 9 -0.200050 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.512238D+00 + MO Center= 2.7D-16, -2.9D-16, 6.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.051588 1 Sb py 11 -0.620074 1 Sb py + 13 0.490892 1 Sb px 10 -0.289457 1 Sb px + 8 -0.181273 1 Sb py 15 -0.157030 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-4.512238D+00 + MO Center= 2.6D-16, -1.0D-16, 4.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.060907 1 Sb px 10 -0.625569 1 Sb px + 14 -0.495911 1 Sb py 11 0.292416 1 Sb py + 7 -0.182879 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.747342D+00 + MO Center= 1.4D-16, 4.6D-16, -2.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.038628 1 Sb dyy 28 -0.697404 1 Sb dxx + 25 -0.380068 1 Sb dyy 33 -0.341224 1 Sb dzz + 22 0.255203 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.747342D+00 + MO Center= 6.0D-18, -2.0D-16, -1.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.431958 1 Sb dxy 32 -0.924448 1 Sb dyz + 30 -0.611291 1 Sb dxz 23 -0.524000 1 Sb dxy + 26 0.338286 1 Sb dyz 24 0.223691 1 Sb dxz + 33 0.191320 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.747342D+00 + MO Center= -1.6D-16, -1.9D-16, -8.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.154288 1 Sb dxz 29 1.104467 1 Sb dxy + 32 0.793519 1 Sb dyz 24 -0.422392 1 Sb dxz + 23 -0.404161 1 Sb dxy 26 -0.290375 1 Sb dyz + 33 -0.251691 1 Sb dzz 28 0.190850 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.747342D+00 + MO Center= 1.8D-16, -1.4D-16, -2.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.358174 1 Sb dyz 30 -1.183689 1 Sb dxz + 26 -0.497000 1 Sb dyz 24 0.433151 1 Sb dxz + 29 0.328753 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.747342D+00 + MO Center= 5.0D-16, 1.5D-16, 7.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.949784 1 Sb dzz 28 -0.773344 1 Sb dxx + 30 0.516078 1 Sb dxz 27 -0.347557 1 Sb dzz + 22 0.282992 1 Sb dxx 32 0.244813 1 Sb dyz + 24 -0.188850 1 Sb dxz 31 -0.176440 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-7.267501D-01 + MO Center= 8.7D-16, -1.4D-15, -3.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.677909 1 Sb s 4 0.431306 1 Sb s + 6 0.413240 1 Sb s 3 0.227011 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.579962D-01 + MO Center= -4.7D-16, -1.9D-15, -4.9D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.760275 1 Sb px 18 0.528910 1 Sb pz + 13 -0.375068 1 Sb px 15 -0.260928 1 Sb pz + 19 -0.171368 1 Sb px 10 0.168282 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-3.579962D-01 + MO Center= -1.4D-15, 4.2D-15, 1.8D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.788707 1 Sb py 18 0.396295 1 Sb pz + 14 -0.389094 1 Sb py 16 -0.280494 1 Sb px + 15 -0.195505 1 Sb pz 20 -0.177776 1 Sb py + 11 0.174575 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-3.579962D-01 + MO Center= 1.1D-15, 1.9D-15, -2.6D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.648837 1 Sb pz 17 -0.485494 1 Sb py + 16 -0.448431 1 Sb px 15 -0.320092 1 Sb pz + 14 0.239510 1 Sb py 13 0.221225 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.861507D-01 + MO Center= 5.6D-13, -1.3D-13, 1.9D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.174361 1 Sb s 5 -1.894841 1 Sb s + 34 -1.313680 1 Sb dxx 37 -1.313680 1 Sb dyy + 39 -1.313680 1 Sb dzz 28 -0.510354 1 Sb dxx + 31 -0.510354 1 Sb dyy 33 -0.510354 1 Sb dzz + 4 -0.408688 1 Sb s 3 -0.343853 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.191217D-01 + MO Center= -3.3D-13, -3.8D-14, -3.6D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.005800 1 Sb pz 19 0.900611 1 Sb px + 18 0.867738 1 Sb pz 16 0.776988 1 Sb px + 15 -0.288935 1 Sb pz 13 -0.258717 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.191217D-01 + MO Center= -1.4D-13, 2.3D-13, 1.3D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.078668 1 Sb py 17 0.930604 1 Sb py + 19 -0.665467 1 Sb px 16 -0.574121 1 Sb px + 21 0.477963 1 Sb pz 18 0.412355 1 Sb pz + 14 -0.309868 1 Sb py 13 0.191168 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.191217D-01 + MO Center= -8.7D-14, -7.6D-14, 8.3D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.811916 1 Sb py 21 -0.771193 1 Sb pz + 19 0.762151 1 Sb px 17 0.700468 1 Sb py + 18 -0.665334 1 Sb pz 16 0.657534 1 Sb px + 14 -0.233238 1 Sb py 15 0.221540 1 Sb pz + 13 -0.218942 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.337850D-01 + MO Center= 1.9D-14, -4.5D-16, -6.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.531469 1 Sb dxz 35 0.858465 1 Sb dxy + 30 -0.490765 1 Sb dxz 38 0.424276 1 Sb dyz + 29 -0.275098 1 Sb dxy 24 0.163862 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.337850D-01 + MO Center= -1.5D-15, 1.8D-14, -8.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.586233 1 Sb dxy 36 -0.855007 1 Sb dxz + 29 -0.508314 1 Sb dxy 30 0.273990 1 Sb dxz + 23 0.169721 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 3.337850D-01 + MO Center= 3.0D-15, -1.2D-14, -6.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.751331 1 Sb dyz 32 -0.561221 1 Sb dyz + 36 -0.431203 1 Sb dxz 26 0.187386 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.337850D-01 + MO Center= 2.1D-15, -1.6D-15, 9.8D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.993277 1 Sb dyy 34 -0.771670 1 Sb dxx + 31 -0.318300 1 Sb dyy 28 0.247285 1 Sb dxx + 39 -0.221607 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 3.337850D-01 + MO Center= -1.3D-15, 4.4D-16, -2.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.018993 1 Sb dzz 34 -0.701413 1 Sb dxx + 33 -0.326540 1 Sb dzz 37 -0.317580 1 Sb dyy + 28 0.224771 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 9.012494D-01 + MO Center= -2.5D-14, 5.1D-15, -1.1D-14, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.705412 1 Sb s 34 -2.606092 1 Sb dxx + 37 -2.606092 1 Sb dyy 39 -2.606092 1 Sb dzz + 28 -1.129852 1 Sb dxx 31 -1.129852 1 Sb dyy + 33 -1.129852 1 Sb dzz 5 0.914405 1 Sb s + 4 -0.668414 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.089872D+01 + MO Center= 6.5D-17, -4.4D-17, -2.1D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.918547 1 Sb dxz 23 -0.780217 1 Sb dxy + 22 -0.605375 1 Sb dxx 27 0.572236 1 Sb dzz + 26 0.349912 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-6.112426D+00 + MO Center= 8.8D-17, -6.3D-16, -4.5D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.175642 1 Sb s 3 0.699285 1 Sb s + 2 -0.259985 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.493976D+00 + MO Center= -9.2D-17, 2.8D-16, 2.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.098299 1 Sb pz 12 -0.647747 1 Sb pz + 14 0.301445 1 Sb py 13 -0.271968 1 Sb px + 9 -0.189384 1 Sb pz 11 -0.177784 1 Sb py + 10 0.160399 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-4.493976D+00 + MO Center= 6.6D-16, -8.8D-16, -6.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.113274 1 Sb py 11 -0.656579 1 Sb py + 15 -0.338175 1 Sb pz 12 0.199447 1 Sb pz + 8 -0.191966 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.493976D+00 + MO Center= -1.9D-17, 4.1D-16, -1.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.131272 1 Sb px 10 -0.667193 1 Sb px + 15 0.224662 1 Sb pz 14 0.202107 1 Sb py + 7 -0.195069 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.734591D+00 + MO Center= -5.6D-17, 7.0D-16, 5.4D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.059340 1 Sb dyy 28 -0.539210 1 Sb dxx + 33 -0.520129 1 Sb dzz 25 -0.387474 1 Sb dyy + 30 0.212215 1 Sb dxz 22 0.197227 1 Sb dxx + 27 0.190248 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.734591D+00 + MO Center= -6.6D-16, 1.6D-16, 1.3D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.403646 1 Sb dxz 28 0.604629 1 Sb dxx + 24 -0.513411 1 Sb dxz 33 -0.514112 1 Sb dzz + 29 -0.298186 1 Sb dxy 32 -0.286756 1 Sb dyz + 22 -0.221155 1 Sb dxx 27 0.188047 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.734591D+00 + MO Center= -3.7D-16, 1.0D-16, 3.1D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.550922 1 Sb dxy 23 -0.567280 1 Sb dxy + 33 -0.482639 1 Sb dzz 28 0.424958 1 Sb dxx + 30 -0.328480 1 Sb dxz 32 0.265629 1 Sb dyz + 27 0.176535 1 Sb dzz 22 -0.155437 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.734591D+00 + MO Center= 4.2D-16, -5.2D-17, 2.7D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.122148 1 Sb dxz 29 0.896427 1 Sb dxy + 33 0.607733 1 Sb dzz 28 -0.543636 1 Sb dxx + 24 -0.410448 1 Sb dxz 23 -0.327886 1 Sb dxy + 27 -0.222290 1 Sb dzz 22 0.198845 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.734591D+00 + MO Center= -1.9D-16, 3.5D-17, 1.0D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.801945 1 Sb dyz 26 -0.659097 1 Sb dyz + 29 -0.339303 1 Sb dxy 30 0.187497 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-5.252819D-01 + MO Center= -7.5D-16, 3.2D-16, 2.0D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.556177 1 Sb s 6 0.539603 1 Sb s + 4 0.517491 1 Sb s 3 0.221142 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-3.161027D-02 + MO Center= -1.8D-16, 1.6D-16, -3.8D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.547563 1 Sb px 19 -0.488965 1 Sb px + 13 -0.312169 1 Sb px 17 0.227623 1 Sb py + 20 -0.203264 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-3.161027D-02 + MO Center= -9.9D-16, 7.2D-16, -2.1D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.455301 1 Sb pz 21 -0.406577 1 Sb pz + 17 -0.393438 1 Sb py 20 0.351335 1 Sb py + 15 -0.259570 1 Sb pz 14 0.224302 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-3.161027D-02 + MO Center= 1.0D-14, -1.3D-14, -5.3D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.399395 1 Sb py 18 0.379919 1 Sb pz + 20 -0.356654 1 Sb py 21 -0.339262 1 Sb pz + 16 -0.249535 1 Sb px 14 -0.227698 1 Sb py + 19 0.222831 1 Sb px 15 -0.216594 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.919192D-01 + MO Center= 1.2D-14, 1.4D-14, 3.7D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.049365 1 Sb s 5 -1.963625 1 Sb s + 34 -1.262014 1 Sb dxx 37 -1.262014 1 Sb dyy + 39 -1.262014 1 Sb dzz 28 -0.453540 1 Sb dxx + 31 -0.453540 1 Sb dyy 33 -0.453540 1 Sb dzz + 3 -0.347088 1 Sb s 4 -0.347486 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.864385D-01 + MO Center= -1.9D-14, 3.7D-15, -1.8D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.988776 1 Sb px 18 0.913607 1 Sb pz + 19 0.913830 1 Sb px 21 0.844359 1 Sb pz + 13 -0.356577 1 Sb px 15 -0.329469 1 Sb pz + 17 -0.212097 1 Sb py 20 -0.196021 1 Sb py + 10 0.154896 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.864385D-01 + MO Center= 4.4D-15, 2.2D-15, -5.0D-15, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.881637 1 Sb px 19 0.814812 1 Sb px + 18 -0.800240 1 Sb pz 21 -0.739584 1 Sb pz + 17 0.663079 1 Sb py 20 0.612820 1 Sb py + 13 -0.317940 1 Sb px 15 0.288586 1 Sb pz + 14 -0.239123 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.864385D-01 + MO Center= 6.2D-15, -1.8D-14, -1.1D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.171615 1 Sb py 20 1.082810 1 Sb py + 18 0.618288 1 Sb pz 21 0.571424 1 Sb pz + 14 -0.422513 1 Sb py 16 -0.319967 1 Sb px + 19 -0.295715 1 Sb px 15 -0.222970 1 Sb pz + 11 0.183539 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.873906D-01 + MO Center= -2.8D-15, 2.6D-15, -5.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.721298 1 Sb dxy 36 -0.539760 1 Sb dxz + 29 -0.527391 1 Sb dxy 23 0.175242 1 Sb dxy + 30 0.165378 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.873906D-01 + MO Center= -2.2D-15, 9.3D-16, 3.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.608975 1 Sb dxz 38 0.619804 1 Sb dyz + 35 0.538795 1 Sb dxy 30 -0.492976 1 Sb dxz + 32 -0.189903 1 Sb dyz 29 -0.165082 1 Sb dxy + 24 0.163807 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.873906D-01 + MO Center= -2.5D-15, 6.5D-15, 6.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.694122 1 Sb dyz 36 -0.618964 1 Sb dxz + 32 -0.519065 1 Sb dyz 30 0.189645 1 Sb dxz + 26 0.172476 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.873906D-01 + MO Center= 1.1D-16, 3.3D-15, -2.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.918154 1 Sb dyy 39 -0.887515 1 Sb dzz + 31 -0.281315 1 Sb dyy 33 0.271927 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 3.873906D-01 + MO Center= -2.2D-15, -8.6D-16, -1.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.042503 1 Sb dxx 39 -0.547786 1 Sb dzz + 37 -0.494717 1 Sb dyy 28 -0.319414 1 Sb dxx + 33 0.167837 1 Sb dzz 31 0.151577 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 9.151969D-01 + MO Center= -1.2D-15, -1.5D-15, -3.9D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.795886 1 Sb s 34 -2.632894 1 Sb dxx + 37 -2.632894 1 Sb dyy 39 -2.632894 1 Sb dzz + 28 -1.159433 1 Sb dxx 31 -1.159433 1 Sb dyy + 33 -1.159433 1 Sb dzz 5 0.907919 1 Sb s + 4 -0.709767 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 9 8 12 + overlap 1.000 1.000 0.898 0.988 0.899 1.000 0.995 0.987 0.991 0.969 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 14 13 10 15 16 17 18 19 23 + overlap 0.772 0.846 0.838 0.748 1.000 0.946 0.845 0.801 0.962 0.673 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 20 22 24 25 27 26 28 29 31 + overlap 0.575 0.671 0.773 0.999 0.831 0.925 0.791 0.999 0.937 0.930 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 33 32 34 36 35 37 38 39 + overlap 0.959 0.977 0.982 0.994 0.720 0.720 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7524 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 0.0 0.0 0.0 3.55E-4 3.57E-4 3.59E-4 5.13E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 7 7 7 1.4 1.4 1.4 1.4 1.4 1.4 0.20 0.0 0.0 0.0 +dft:xcrho 63 71 77 0.19 0.20 0.21 0.20 0.20 0.21 2.76E-3 0.0 0.0 0.0 +dft:tabcd 63 71 77 0.28 0.29 0.30 0.28 0.29 0.31 3.97E-3 0.0 0.0 0.0 +dft:ebf 63 71 77 7.10E-2 7.45E-2 8.30E-2 7.20E-2 7.41E-2 7.88E-2 1.02E-3 0.0 0.0 0.0 +dft:excf 63 71 77 0.13 0.14 0.14 0.13 0.13 0.14 1.85E-3 0.0 0.0 0.0 +dft:diag 15 15 15 2.00E-3 2.50E-3 3.00E-3 3.85E-3 3.85E-3 3.85E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 5.89E-5 6.12E-5 6.63E-5 9.47E-6 0.0 0.0 0.0 +dft:bld12 14 14 14 9.99E-4 1.25E-3 2.00E-3 2.25E-3 2.25E-3 2.26E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 7 7 7 5.00E-3 6.00E-3 7.00E-3 7.20E-3 7.20E-3 7.21E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 7 7 7 1.4 1.4 1.4 1.4 1.4 1.4 0.20 0.0 0.0 0.0 +dft:dgemm 106 106 106 4.00E-3 4.00E-3 4.00E-3 6.60E-3 6.72E-3 6.77E-3 6.39E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 8.75E-3 1.20E-2 1.30E-2 1.30E-2 1.30E-2 1.30E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.58D+02 + with a timing overhead of 9.15D-05s + + + Task times cpu: 1.7s wall: 1.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 T T F F F 1.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 65.5 + Time prior to 1st pass: 65.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.2224593739 -6.32D+03 1.11D-02 1.51D-02 65.7 + 3.16D-03 4.18D-03 + d= 0,ls=0.0,diis 2 -6315.2378215150 -1.54D-02 2.69D-03 1.58D-03 65.9 + 1.42D-03 4.84D-04 + d= 0,ls=0.0,diis 3 -6315.2388693499 -1.05D-03 1.33D-03 1.10D-04 66.1 + 9.19D-04 4.00D-05 + d= 0,ls=0.0,diis 4 -6315.2390201196 -1.51D-04 2.10D-04 1.70D-06 66.2 + 3.57D-04 4.23D-06 + d= 0,ls=0.0,diis 5 -6315.2390261424 -6.02D-06 2.95D-05 5.83D-08 66.4 + 8.08D-05 1.61D-07 + d= 0,ls=0.0,diis 6 -6315.2390263254 -1.83D-07 1.79D-06 7.04D-10 66.6 + 1.25D-06 8.09D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.239026325410 + One electron energy = -8692.952660195806 + Coulomb energy = 2543.908863878633 + Exchange-Corr. energy = -166.195230008238 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000060830 + + Total iterative time = 1.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.087190D+01 + MO Center= 1.3D-17, 1.8D-16, -4.3D-14, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.993510 1 Sb dzz 22 -0.526198 1 Sb dxx + 25 -0.467312 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-6.121825D+00 + MO Center= 3.1D-16, -1.7D-15, 2.3D-12, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.188059 1 Sb s 3 0.701473 1 Sb s + 2 -0.259947 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.505110D+00 + MO Center= 1.3D-14, -5.1D-15, -1.2D-12, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170992 1 Sb pz 12 -0.690380 1 Sb pz + 9 -0.201808 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.505110D+00 + MO Center= 4.3D-16, -5.0D-16, 8.3D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.081483 1 Sb py 11 -0.637608 1 Sb py + 13 0.449085 1 Sb px 10 -0.264766 1 Sb px + 8 -0.186382 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.505110D+00 + MO Center= -1.4D-14, 4.7D-15, 8.3D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.081458 1 Sb px 10 -0.637593 1 Sb px + 14 -0.449078 1 Sb py 11 0.264762 1 Sb py + 7 -0.186378 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.738709D+00 + MO Center= -4.5D-17, 6.6D-16, 5.9D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.916867 1 Sb dxx 31 -0.916936 1 Sb dyy + 22 -0.335574 1 Sb dxx 25 0.335599 1 Sb dyy + 29 -0.161372 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.738709D+00 + MO Center= 3.7D-16, 5.6D-16, -1.1D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.833801 1 Sb dxy 23 -0.671172 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.738709D+00 + MO Center= -4.3D-16, 8.3D-16, -3.5D-13, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.806713 1 Sb dyz 26 -0.661258 1 Sb dyz + 30 0.353059 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.738709D+00 + MO Center= 5.1D-16, -2.0D-16, -3.5D-13, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.806716 1 Sb dxz 24 -0.661259 1 Sb dxz + 32 -0.353059 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.738709D+00 + MO Center= -2.5D-17, 1.6D-16, -4.6D-13, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.062837 1 Sb dzz 28 -0.531447 1 Sb dxx + 31 -0.531390 1 Sb dyy 27 -0.388999 1 Sb dzz + 22 0.194510 1 Sb dxx 25 0.194489 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-7.154187D-01 + MO Center= 1.6D-15, 5.5D-15, 6.8D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.668095 1 Sb s 6 0.453926 1 Sb s + 4 0.427497 1 Sb s 3 0.225238 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.481814D-01 + MO Center= 2.4D-15, 5.4D-15, -6.7D-11, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.908090 1 Sb pz 15 -0.450993 1 Sb pz + 21 -0.229561 1 Sb pz 12 0.202440 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.481814D-01 + MO Center= -2.5D-15, 7.1D-15, 2.4D-11, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.882104 1 Sb px 13 -0.438087 1 Sb px + 19 -0.222992 1 Sb px 17 0.215687 1 Sb py + 10 0.196646 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.481814D-01 + MO Center= -1.8D-15, 1.4D-14, 2.4D-11, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.882104 1 Sb py 14 -0.438087 1 Sb py + 20 -0.222992 1 Sb py 16 -0.215687 1 Sb px + 11 0.196646 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.820663D-01 + MO Center= 1.6D-14, -6.6D-14, -1.9D-10, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.204096 1 Sb s 5 -1.893565 1 Sb s + 34 -1.328635 1 Sb dxx 37 -1.328635 1 Sb dyy + 39 -1.328635 1 Sb dzz 28 -0.516653 1 Sb dxx + 31 -0.516653 1 Sb dyy 33 -0.516653 1 Sb dzz + 4 -0.415394 1 Sb s 3 -0.345285 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.176746D-01 + MO Center= -5.3D-16, 6.3D-15, -1.0D-11, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.351099 1 Sb py 17 1.182647 1 Sb py + 14 -0.396184 1 Sb py 11 0.170396 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 2.176746D-01 + MO Center= -2.0D-14, 2.6D-15, -1.0D-11, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.351099 1 Sb px 16 1.182647 1 Sb px + 13 -0.396184 1 Sb px 10 0.170396 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.176746D-01 + MO Center= 6.1D-15, 7.3D-14, 1.8D-10, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.351186 1 Sb pz 18 1.182723 1 Sb pz + 15 -0.396210 1 Sb pz 12 0.170407 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 3.429718D-01 + MO Center= -1.1D-13, -5.0D-14, -1.5D-11, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.678121 1 Sb dxz 38 0.667546 1 Sb dyz + 30 -0.537734 1 Sb dxz 32 -0.213907 1 Sb dyz + 24 0.179564 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.429718D-01 + MO Center= 1.2D-14, -3.4D-14, -1.5D-11, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.678241 1 Sb dyz 36 -0.667705 1 Sb dxz + 32 -0.537772 1 Sb dyz 30 0.213958 1 Sb dxz + 26 0.179577 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 3.429718D-01 + MO Center= 8.6D-14, 7.0D-14, -1.8D-11, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.042698 1 Sb dzz 34 -0.520803 1 Sb dxx + 37 -0.521895 1 Sb dyy 33 -0.334120 1 Sb dzz + 28 0.166885 1 Sb dxx 31 0.167235 1 Sb dyy + + Vector 35 Occ=0.000000D+00 E= 3.429718D-01 + MO Center= 5.4D-15, -3.8D-15, -4.9D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806204 1 Sb dxy 29 -0.578776 1 Sb dxy + 23 0.193269 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.429718D-01 + MO Center= -1.2D-15, -9.4D-15, -6.8D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.903416 1 Sb dxx 37 -0.902788 1 Sb dyy + 28 -0.289489 1 Sb dxx 31 0.289288 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 9.059584D-01 + MO Center= 2.8D-15, -2.1D-14, 2.1D-11, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.680848 1 Sb s 34 -2.602018 1 Sb dxx + 37 -2.602018 1 Sb dyy 39 -2.602018 1 Sb dzz + 28 -1.136279 1 Sb dxx 31 -1.136279 1 Sb dyy + 33 -1.136279 1 Sb dzz 5 0.931889 1 Sb s + 4 -0.683113 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.086838D+01 + MO Center= 4.0D-16, 1.4D-16, -2.9D-14, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.993446 1 Sb dzz 25 -0.507593 1 Sb dyy + 22 -0.485853 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-6.105917D+00 + MO Center= 2.9D-16, -1.0D-15, 1.0D-12, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.173560 1 Sb s 3 0.700090 1 Sb s + 2 -0.259603 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.486817D+00 + MO Center= -5.9D-16, 2.1D-15, 5.8D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.145338 1 Sb py 11 -0.675402 1 Sb py + 13 -0.242573 1 Sb px 8 -0.197452 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.486817D+00 + MO Center= -1.0D-15, 2.4D-17, 5.8D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.145344 1 Sb px 10 -0.675406 1 Sb px + 14 0.242573 1 Sb py 7 -0.197453 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.486817D+00 + MO Center= 3.6D-16, -2.7D-15, -9.8D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170744 1 Sb pz 12 -0.690384 1 Sb pz + 9 -0.201832 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.726145D+00 + MO Center= 3.4D-16, 1.7D-15, -6.0D-18, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.922814 1 Sb dxx 31 -0.925240 1 Sb dyy + 22 -0.337609 1 Sb dxx 25 0.338497 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.726145D+00 + MO Center= -6.2D-16, 5.7D-16, -7.3D-19, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.848058 1 Sb dxy 23 -0.676107 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.726145D+00 + MO Center= 4.8D-16, 4.9D-16, -7.8D-13, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.842159 1 Sb dyz 26 -0.673949 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.726145D+00 + MO Center= -3.0D-16, -3.4D-16, -7.8D-13, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.842158 1 Sb dxz 24 -0.673949 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.726145D+00 + MO Center= 3.8D-16, 4.6D-16, -1.0D-12, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.067012 1 Sb dzz 28 -0.535609 1 Sb dxx + 31 -0.531403 1 Sb dyy 27 -0.390364 1 Sb dzz + 22 0.195951 1 Sb dxx 25 0.194412 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-5.189493D-01 + MO Center= -8.8D-16, -2.0D-13, -9.1D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.619612 1 Sb s 6 0.537623 1 Sb s + 4 0.480427 1 Sb s 3 0.225106 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-2.182948D-02 + MO Center= -3.7D-14, 3.0D-15, 7.6D-12, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.594121 1 Sb px 16 0.545770 1 Sb px + 13 -0.323701 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-2.182948D-02 + MO Center= 5.7D-14, -6.9D-11, 7.2D-11, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.434731 1 Sb py 21 0.404955 1 Sb pz + 17 0.399351 1 Sb py 18 -0.371999 1 Sb pz + 14 -0.236859 1 Sb py 15 0.220636 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-2.182948D-02 + MO Center= 2.0D-15, 6.4D-11, 7.7D-11, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.434731 1 Sb pz 20 0.404955 1 Sb py + 18 -0.399351 1 Sb pz 17 -0.371999 1 Sb py + 15 0.236859 1 Sb pz 14 0.220636 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.823082D-01 + MO Center= -1.6D-14, -3.3D-11, -5.7D-11, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.350630 1 Sb s 5 -1.877990 1 Sb s + 34 -1.398946 1 Sb dxx 37 -1.398946 1 Sb dyy + 39 -1.398946 1 Sb dzz 28 -0.544425 1 Sb dxx + 31 -0.544425 1 Sb dyy 33 -0.544425 1 Sb dzz + 4 -0.435310 1 Sb s 3 -0.347320 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.538737D-01 + MO Center= 1.2D-14, -1.4D-15, -1.0D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.387661 1 Sb px 19 1.235081 1 Sb px + 13 -0.506176 1 Sb px 10 0.220179 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.538737D-01 + MO Center= 2.1D-15, 8.2D-12, -8.2D-12, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.986759 1 Sb py 18 -0.975658 1 Sb pz + 20 0.878260 1 Sb py 21 -0.868380 1 Sb pz + 14 -0.359939 1 Sb py 15 0.355890 1 Sb pz + 11 0.156568 1 Sb py 12 -0.154807 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.538737D-01 + MO Center= -1.4D-15, 2.8D-11, 2.8D-11, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.986759 1 Sb pz 17 0.975658 1 Sb py + 21 0.878261 1 Sb pz 20 0.868380 1 Sb py + 15 -0.359939 1 Sb pz 14 -0.355890 1 Sb py + 12 0.156568 1 Sb pz 11 0.154807 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 4.122910D-01 + MO Center= 1.8D-15, 7.0D-16, -3.6D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806443 1 Sb dxy 29 -0.555248 1 Sb dxy + 23 0.184576 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 4.122910D-01 + MO Center= 3.4D-15, -2.8D-15, -7.3D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806260 1 Sb dxz 30 -0.555192 1 Sb dxz + 24 0.184557 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 4.122910D-01 + MO Center= -5.8D-16, -2.2D-15, -7.3D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806260 1 Sb dyz 32 -0.555192 1 Sb dyz + 26 0.184557 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 4.122910D-01 + MO Center= -1.3D-14, -9.4D-15, -2.0D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.903693 1 Sb dxx 37 -0.902749 1 Sb dyy + 28 -0.277769 1 Sb dxx 31 0.277479 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 4.122910D-01 + MO Center= -1.2D-14, -2.8D-16, -9.9D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.042950 1 Sb dzz 34 -0.520658 1 Sb dxx + 37 -0.522292 1 Sb dyy 33 -0.320573 1 Sb dzz + 28 0.160035 1 Sb dxx 31 0.160537 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 9.132820D-01 + MO Center= 7.3D-16, 1.9D-12, -3.4D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.547130 1 Sb s 34 -2.573636 1 Sb dxx + 37 -2.573636 1 Sb dyy 39 -2.573636 1 Sb dzz + 28 -1.147084 1 Sb dxx 31 -1.147084 1 Sb dyy + 33 -1.147084 1 Sb dzz 5 1.001101 1 Sb s + 4 -0.718286 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 9 8 10 + overlap 1.000 1.000 0.788 0.781 0.983 1.000 0.992 0.996 0.995 0.992 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 18 16 17 19 20 + overlap 0.991 0.823 0.822 0.998 1.000 1.000 0.824 0.824 0.995 0.995 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 27 25 26 28 30 29 + overlap 0.963 0.963 1.000 1.000 0.703 0.934 0.683 1.000 0.684 0.961 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 33 34 36 32 35 37 38 39 + overlap 0.684 0.924 0.924 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 9.99D-08 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.05E-4 3.07E-4 3.08E-4 5.13E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:xcrho 48 63 84 0.18 0.18 0.19 0.18 0.18 0.19 2.24E-3 0.0 0.0 0.0 +dft:tabcd 48 62 84 0.24 0.25 0.25 0.24 0.25 0.25 3.02E-3 0.0 0.0 0.0 +dft:ebf 48 63 84 6.00E-2 6.42E-2 6.90E-2 6.16E-2 6.40E-2 6.63E-2 7.89E-4 0.0 0.0 0.0 +dft:excf 48 62 84 1.10E-2 1.22E-2 1.50E-2 9.67E-3 1.02E-2 1.06E-2 1.26E-4 0.0 0.0 0.0 +dft:diag 13 13 13 4.00E-3 4.75E-3 5.00E-3 3.40E-3 3.40E-3 3.41E-3 2.62E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.82E-5 5.05E-5 5.39E-5 8.98E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.92E-3 1.92E-3 1.93E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 5.00E-3 6.13E-3 6.13E-3 6.13E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.50E-3 4.00E-3 5.76E-3 5.87E-3 5.90E-3 6.49E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 8.75E-3 1.10E-2 1.21E-2 1.21E-2 1.21E-2 1.21E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.3 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 4.00D-05s + + + Task times cpu: 1.3s wall: 1.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 T F F F F 1.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 66.8 + Time prior to 1st pass: 66.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6317.4957601781 -6.32D+03 1.18D-02 1.79D-02 67.0 + 3.82D-03 6.84D-03 + d= 0,ls=0.0,diis 2 -6317.5130738377 -1.73D-02 2.78D-03 1.83D-03 67.1 + 1.41D-03 5.88D-04 + d= 0,ls=0.0,diis 3 -6317.5142438573 -1.17D-03 1.58D-03 1.49D-04 67.2 + 9.55D-04 4.98D-05 + d= 0,ls=0.0,diis 4 -6317.5144445686 -2.01D-04 2.23D-04 1.95D-06 67.3 + 3.44D-04 4.80D-06 + d= 0,ls=0.0,diis 5 -6317.5144512411 -6.67D-06 3.02D-05 6.05D-08 67.5 + 7.61D-05 1.75D-07 + d= 0,ls=0.0,diis 6 -6317.5144514311 -1.90D-07 1.69D-06 7.52D-10 67.6 + 1.25D-06 3.87D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6317.514451431100 + One electron energy = -8693.462808092137 + Coulomb energy = 2544.437319889801 + Exchange-Corr. energy = -168.488963228764 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000056536 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.091439D+01 + MO Center= -2.3D-17, -1.9D-16, -1.1D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.141925 1 Sb dxy 27 -0.696844 1 Sb dzz + 22 0.502745 1 Sb dxx 24 0.313073 1 Sb dxz + 25 0.194098 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-6.149231D+00 + MO Center= -2.0D-16, 5.5D-17, 2.7D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191523 1 Sb s 3 0.701197 1 Sb s + 2 -0.260047 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.531809D+00 + MO Center= -4.1D-16, -3.6D-16, -5.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.144629 1 Sb pz 12 -0.674544 1 Sb pz + 14 0.236945 1 Sb py 9 -0.197131 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.531809D+00 + MO Center= -4.3D-17, -3.8D-16, -4.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.107054 1 Sb py 11 -0.652401 1 Sb py + 13 -0.321763 1 Sb px 15 -0.207606 1 Sb pz + 8 -0.190660 1 Sb py 10 0.189619 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.531809D+00 + MO Center= 4.7D-16, -2.6D-16, 3.7D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.123738 1 Sb px 10 -0.662233 1 Sb px + 14 0.300813 1 Sb py 7 -0.193533 1 Sb px + 11 -0.177273 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.762987D+00 + MO Center= 1.0D-15, 6.1D-16, -6.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.865948 1 Sb dxx 32 0.802379 1 Sb dyz + 31 -0.662366 1 Sb dyy 30 -0.498923 1 Sb dxz + 22 -0.316737 1 Sb dxx 26 -0.293486 1 Sb dyz + 25 0.242273 1 Sb dyy 33 -0.203582 1 Sb dzz + 29 -0.196067 1 Sb dxy 24 0.182491 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.762987D+00 + MO Center= 2.8D-16, 1.0D-15, 5.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.599583 1 Sb dyz 26 -0.585079 1 Sb dyz + 28 -0.426480 1 Sb dxx 29 -0.381892 1 Sb dxy + 31 0.363218 1 Sb dyy 30 0.226096 1 Sb dxz + 22 0.155993 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.762987D+00 + MO Center= 1.1D-15, -3.2D-16, -4.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.394798 1 Sb dxy 30 1.070764 1 Sb dxz + 23 -0.510174 1 Sb dxy 24 -0.391653 1 Sb dxz + 32 0.357465 1 Sb dyz 31 -0.237632 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.762987D+00 + MO Center= -4.9D-17, -9.4D-17, -3.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.867806 1 Sb dxy 30 -0.790033 1 Sb dxz + 33 -0.755992 1 Sb dzz 31 0.641332 1 Sb dyy + 23 -0.317417 1 Sb dxy 24 0.288970 1 Sb dxz + 27 0.276519 1 Sb dzz 25 -0.234580 1 Sb dyy + + Vector 23 Occ=1.000000D+00 E=-1.762987D+00 + MO Center= -1.5D-16, 2.5D-16, -4.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.149141 1 Sb dxz 29 -0.713039 1 Sb dxy + 33 -0.710085 1 Sb dzz 24 -0.420321 1 Sb dxz + 28 0.406790 1 Sb dxx 31 0.303295 1 Sb dyy + 23 0.260808 1 Sb dxy 27 0.259727 1 Sb dzz + 32 -0.197317 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-7.332355D-01 + MO Center= -3.5D-15, -3.0D-15, 4.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.670436 1 Sb s 6 0.439552 1 Sb s + 4 0.431686 1 Sb s 3 0.225784 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.654095D-01 + MO Center= 4.7D-16, -6.5D-15, -2.1D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.635623 1 Sb pz 17 0.628561 1 Sb py + 15 -0.314434 1 Sb pz 14 -0.310940 1 Sb py + 16 -0.196665 1 Sb px 21 -0.153676 1 Sb pz + 20 -0.151968 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-3.654095D-01 + MO Center= -2.8D-15, 1.4D-15, 1.4D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.633069 1 Sb px 18 0.553423 1 Sb pz + 17 -0.361565 1 Sb py 13 -0.313170 1 Sb px + 15 -0.273771 1 Sb pz 14 0.178861 1 Sb py + 19 -0.153058 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.654095D-01 + MO Center= 2.9D-15, 8.1D-15, 5.9D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.631133 1 Sb px 17 0.558538 1 Sb py + 18 -0.357056 1 Sb pz 13 -0.312213 1 Sb px + 14 -0.276301 1 Sb py 15 0.176631 1 Sb pz + 19 -0.152590 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.698114D-01 + MO Center= -8.4D-14, -6.2D-14, 5.8D-15, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.186487 1 Sb s 5 -1.895004 1 Sb s + 34 -1.320079 1 Sb dxx 37 -1.320079 1 Sb dyy + 39 -1.320079 1 Sb dzz 28 -0.513137 1 Sb dxx + 31 -0.513137 1 Sb dyy 33 -0.513137 1 Sb dzz + 4 -0.412159 1 Sb s 3 -0.344606 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.056637D-01 + MO Center= 8.1D-15, 3.3D-14, -3.6D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.007653 1 Sb pz 20 -0.888372 1 Sb py + 18 0.876968 1 Sb pz 17 -0.773157 1 Sb py + 15 -0.292796 1 Sb pz 14 0.258136 1 Sb py + 19 -0.157669 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.056637D-01 + MO Center= 4.2D-14, -2.0D-14, -1.4D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.172914 1 Sb px 16 1.020796 1 Sb px + 20 -0.585629 1 Sb py 17 -0.509677 1 Sb py + 13 -0.340816 1 Sb px 21 -0.332778 1 Sb pz + 18 -0.289619 1 Sb pz 14 0.170167 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.056637D-01 + MO Center= 6.1D-14, 6.6D-14, 6.7D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.835023 1 Sb py 21 0.838644 1 Sb pz + 17 0.726727 1 Sb py 18 0.729878 1 Sb pz + 19 0.654861 1 Sb px 16 0.569930 1 Sb px + 14 -0.242634 1 Sb py 15 -0.243686 1 Sb pz + 13 -0.190284 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.256720D-01 + MO Center= -8.2D-16, 3.2D-15, -4.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.573521 1 Sb dxz 35 -0.872841 1 Sb dxy + 30 -0.502431 1 Sb dxz 29 0.278701 1 Sb dxy + 24 0.167630 1 Sb dxz 38 -0.157077 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 3.256720D-01 + MO Center= -7.3D-15, -1.3D-15, 5.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.303191 1 Sb dyz 35 -1.144329 1 Sb dxy + 36 -0.504675 1 Sb dxz 32 -0.416114 1 Sb dyz + 29 0.365388 1 Sb dxy 30 0.161144 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.256720D-01 + MO Center= -2.0D-14, -2.1D-14, -2.6D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.240767 1 Sb dyz 35 1.091397 1 Sb dxy + 36 0.729262 1 Sb dxz 32 -0.396182 1 Sb dyz + 29 -0.348487 1 Sb dxy 30 -0.232856 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.256720D-01 + MO Center= 3.1D-16, -1.5D-16, -2.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.036640 1 Sb dzz 34 -0.616560 1 Sb dxx + 37 -0.420080 1 Sb dyy 33 -0.331003 1 Sb dzz + 28 0.196870 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 3.256720D-01 + MO Center= 2.7D-15, 8.5D-16, -8.6D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.954479 1 Sb dyy 34 -0.841040 1 Sb dxx + 31 -0.304769 1 Sb dyy 28 0.268547 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.904518D-01 + MO Center= 3.2D-16, -1.8D-17, 5.2D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.694902 1 Sb s 34 -2.604464 1 Sb dxx + 37 -2.604464 1 Sb dyy 39 -2.604464 1 Sb dzz + 28 -1.132694 1 Sb dxx 31 -1.132694 1 Sb dyy + 33 -1.132694 1 Sb dzz 5 0.921430 1 Sb s + 4 -0.675474 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.091093D+01 + MO Center= -1.1D-16, 2.7D-17, -2.5D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.916696 1 Sb dzz 22 -0.730062 1 Sb dxx + 23 0.333811 1 Sb dxy 25 -0.186634 1 Sb dyy + 24 -0.177479 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-6.133545D+00 + MO Center= -2.9D-16, -8.6D-17, -1.1D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.176774 1 Sb s 3 0.699816 1 Sb s + 2 -0.259703 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.513718D+00 + MO Center= -1.2D-16, 1.3D-16, 1.4D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.954088 1 Sb pz 12 -0.562373 1 Sb pz + 13 -0.512359 1 Sb px 14 0.445991 1 Sb py + 10 0.302002 1 Sb px 11 -0.262883 1 Sb py + 9 -0.164368 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.513718D+00 + MO Center= 1.3D-18, 5.3D-16, -3.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.022332 1 Sb py 11 -0.602599 1 Sb py + 13 0.539582 1 Sb px 10 -0.318049 1 Sb px + 15 -0.188129 1 Sb pz 8 -0.176125 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.513718D+00 + MO Center= 8.7D-16, -7.5D-18, 3.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.904458 1 Sb px 15 0.652708 1 Sb pz + 10 -0.533119 1 Sb px 12 -0.384729 1 Sb pz + 14 -0.357257 1 Sb py 11 0.210580 1 Sb py + 7 -0.155818 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.750372D+00 + MO Center= -1.8D-16, 9.0D-16, -1.1D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.000350 1 Sb dzz 31 -0.816917 1 Sb dyy + 27 -0.365742 1 Sb dzz 25 0.298676 1 Sb dyy + 28 -0.183433 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.750372D+00 + MO Center= 3.8D-16, -1.5D-16, 6.8D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.994242 1 Sb dxx 31 -0.660428 1 Sb dyy + 32 0.571264 1 Sb dyz 22 -0.363509 1 Sb dxx + 33 -0.333814 1 Sb dzz 25 0.241462 1 Sb dyy + 26 -0.208862 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.750372D+00 + MO Center= -1.4D-16, -2.8D-17, 8.7D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.666084 1 Sb dyz 26 -0.609143 1 Sb dyz + 29 -0.518588 1 Sb dxy 28 -0.339874 1 Sb dxx + 23 0.189603 1 Sb dxy 31 0.184262 1 Sb dyy + 30 0.162367 1 Sb dxz 33 0.155612 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.750372D+00 + MO Center= 4.4D-16, 6.6D-16, 2.4D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.747053 1 Sb dxy 23 -0.638747 1 Sb dxy + 32 0.500030 1 Sb dyz 30 0.326821 1 Sb dxz + 26 -0.182818 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.750372D+00 + MO Center= -2.3D-16, 1.3D-17, 4.4D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.812185 1 Sb dxz 24 -0.662560 1 Sb dxz + 29 -0.270664 1 Sb dxy 32 -0.238076 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-5.329322D-01 + MO Center= -8.1D-16, 8.2D-16, -2.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.618408 1 Sb s 6 0.532027 1 Sb s + 4 0.486842 1 Sb s 3 0.225425 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-3.515703D-02 + MO Center= -5.2D-15, 8.2D-16, 4.3D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.366856 1 Sb pz 18 0.341352 1 Sb pz + 19 0.332601 1 Sb px 20 -0.322031 1 Sb py + 16 -0.309479 1 Sb px 17 0.299644 1 Sb py + 15 -0.201573 1 Sb pz 13 0.182751 1 Sb px + 14 -0.176943 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-3.515703D-02 + MO Center= -4.8D-16, -5.5D-15, 6.0D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.419858 1 Sb py 21 0.412634 1 Sb pz + 17 0.390670 1 Sb py 18 -0.383948 1 Sb pz + 14 -0.230695 1 Sb py 15 0.226726 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-3.515703D-02 + MO Center= -4.8D-15, -5.4D-16, 6.9D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.485720 1 Sb px 16 0.451953 1 Sb px + 13 -0.266884 1 Sb px 20 -0.262537 1 Sb py + 17 0.244286 1 Sb py 21 -0.209908 1 Sb pz + 18 0.195315 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.695981D-01 + MO Center= 1.2D-13, -2.2D-13, 6.4D-15, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.346086 1 Sb s 5 -1.876810 1 Sb s + 34 -1.396790 1 Sb dxx 37 -1.396790 1 Sb dyy + 39 -1.396790 1 Sb dzz 28 -0.545238 1 Sb dxx + 31 -0.545238 1 Sb dyy 33 -0.545238 1 Sb dzz + 4 -0.437468 1 Sb s 3 -0.347177 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.407208D-01 + MO Center= -4.8D-15, 2.8D-16, -2.4D-14, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.369918 1 Sb pz 21 1.222256 1 Sb pz + 15 -0.498704 1 Sb pz 12 0.216752 1 Sb pz + 16 0.210649 1 Sb px 19 0.187943 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.407208D-01 + MO Center= 5.3D-14, 5.4D-14, -8.0D-15, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.984261 1 Sb py 16 0.962637 1 Sb px + 20 0.878168 1 Sb py 19 0.858875 1 Sb px + 14 -0.358309 1 Sb py 13 -0.350438 1 Sb px + 18 -0.161048 1 Sb pz 11 0.155732 1 Sb py + 10 0.152311 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.407208D-01 + MO Center= -1.7D-13, 1.7D-13, 1.7D-14, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.974850 1 Sb px 17 -0.975847 1 Sb py + 19 0.869772 1 Sb px 20 -0.870662 1 Sb py + 13 -0.354884 1 Sb px 14 0.355247 1 Sb py + 10 0.154243 1 Sb px 11 -0.154401 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.981670D-01 + MO Center= 1.6D-15, -8.7D-17, -1.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.792764 1 Sb dxy 29 -0.548437 1 Sb dxy + 36 0.195547 1 Sb dxz 23 0.182129 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 3.981670D-01 + MO Center= 5.0D-16, 6.8D-16, -2.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.482948 1 Sb dyz 36 1.031249 1 Sb dxz + 32 -0.453659 1 Sb dyz 30 -0.315477 1 Sb dxz + 26 0.150655 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 3.981670D-01 + MO Center= 2.9D-15, -2.0D-15, 4.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.470222 1 Sb dxz 38 -1.026211 1 Sb dyz + 30 -0.449766 1 Sb dxz 32 0.313935 1 Sb dyz + 35 -0.220467 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.981670D-01 + MO Center= 1.3D-15, 2.1D-15, -1.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.008959 1 Sb dyy 34 -0.733211 1 Sb dxx + 31 -0.308658 1 Sb dyy 39 -0.275748 1 Sb dzz + 28 0.224302 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 3.981670D-01 + MO Center= 2.6D-15, 2.8D-16, -1.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.005842 1 Sb dzz 34 -0.741726 1 Sb dxx + 33 -0.307704 1 Sb dzz 37 -0.264117 1 Sb dyy + 28 0.226906 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.991721D-01 + MO Center= -1.8D-15, 2.6D-15, -1.3D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.549876 1 Sb s 34 -2.573305 1 Sb dxx + 37 -2.573305 1 Sb dyy 39 -2.573305 1 Sb dzz + 28 -1.142365 1 Sb dxx 31 -1.142365 1 Sb dyy + 33 -1.142365 1 Sb dzz 5 0.994362 1 Sb s + 4 -0.709974 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 9 8 13 + overlap 1.000 1.000 0.720 0.787 0.723 1.000 0.827 0.769 0.702 0.920 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 10 14 11 15 16 17 17 20 21 + overlap 0.752 0.603 0.719 0.724 1.000 0.844 0.727 0.685 0.947 0.982 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 19 23 24 25 26 27 28 29 31 + overlap 0.877 0.777 0.688 1.000 0.890 0.730 0.672 0.999 0.682 0.902 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 34 32 33 36 35 37 38 39 + overlap 0.675 0.817 0.701 0.786 0.987 0.987 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.08E-4 3.10E-4 3.12E-4 5.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 0.73 0.73 0.73 0.74 0.74 0.74 0.12 0.0 0.0 0.0 +dft:xcrho 42 63 84 6.00E-2 6.40E-2 7.00E-2 6.39E-2 6.51E-2 6.64E-2 7.91E-4 0.0 0.0 0.0 +dft:tabcd 42 63 84 5.10E-2 5.20E-2 5.40E-2 5.10E-2 5.21E-2 5.30E-2 6.31E-4 0.0 0.0 0.0 +dft:ebf 42 63 84 1.70E-2 1.92E-2 2.40E-2 1.92E-2 1.94E-2 1.98E-2 2.36E-4 0.0 0.0 0.0 +dft:excf 42 63 84 9.00E-3 1.02E-2 1.20E-2 8.15E-3 8.46E-3 8.77E-3 1.04E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 3.34E-3 3.34E-3 3.35E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.72E-5 4.91E-5 5.25E-5 8.74E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.92E-3 1.92E-3 1.92E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 6.50E-3 7.00E-3 6.15E-3 6.15E-3 6.16E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 0.73 0.73 0.73 0.74 0.74 0.74 0.12 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.75E-3 6.00E-3 5.69E-3 5.80E-3 5.84E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.25E-3 1.20E-2 1.30E-2 1.30E-2 1.30E-2 1.30E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.92 0.93 0.93 0.94 0.94 0.94 0.94 0.0 0.0 0.0 +dft:total 1 1 1 0.95 0.95 0.96 0.97 0.97 0.97 0.97 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s + + + Task times cpu: 1.0s wall: 1.0s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + perdew86 is a nonlocal functional; adding perdew81 local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 T F F F F 1.000000 0.000000 + 4 F T F F F 1.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 67.8 + Time prior to 1st pass: 67.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.7311382580 -6.32D+03 1.14D-02 1.88D-02 68.0 + 3.62D-03 8.32D-03 + d= 0,ls=0.0,diis 2 -6315.7478601142 -1.67D-02 3.02D-03 1.88D-03 68.2 + 1.21D-03 4.76D-04 + d= 0,ls=0.0,diis 3 -6315.7491082739 -1.25D-03 1.55D-03 1.47D-04 68.4 + 7.78D-04 4.16D-05 + d= 0,ls=0.0,diis 4 -6315.7492998594 -1.92D-04 2.67D-04 2.56D-06 68.6 + 3.24D-04 4.97D-06 + d= 0,ls=0.0,diis 5 -6315.7493076204 -7.76D-06 3.31D-05 7.56D-08 68.7 + 8.12D-05 2.00D-07 + d= 0,ls=0.0,diis 6 -6315.7493078502 -2.30D-07 1.52D-06 6.85D-10 68.9 + 1.73D-06 6.02D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.749307850162 + One electron energy = -8693.256585236639 + Coulomb energy = 2544.224401968315 + Exchange-Corr. energy = -166.717124581838 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000056903 + + Total iterative time = 1.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.088460D+01 + MO Center= -1.4D-16, 2.3D-17, 8.2D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.951167 1 Sb dxx 25 -0.481706 1 Sb dyy + 27 -0.469461 1 Sb dzz 24 0.399493 1 Sb dxz + 26 0.281288 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-6.137180D+00 + MO Center= -2.2D-16, -2.9D-16, 4.2D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.186763 1 Sb s 3 0.701324 1 Sb s + 2 -0.259764 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.519336D+00 + MO Center= -1.4D-17, 1.0D-15, 1.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.859936 1 Sb py 15 -0.709043 1 Sb pz + 11 -0.506842 1 Sb py 12 0.417907 1 Sb pz + 13 -0.359562 1 Sb px 10 0.211924 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-4.519336D+00 + MO Center= 2.0D-16, 5.9D-16, 2.3D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.865100 1 Sb px 14 0.685073 1 Sb py + 10 -0.509886 1 Sb px 11 -0.403779 1 Sb py + 15 0.392164 1 Sb pz 12 -0.231140 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-4.519336D+00 + MO Center= -1.9D-16, 3.3D-17, 1.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.845566 1 Sb pz 13 -0.702733 1 Sb px + 12 -0.498372 1 Sb pz 10 0.414187 1 Sb px + 14 0.403363 1 Sb py 11 -0.237741 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.751488D+00 + MO Center= -2.0D-16, -3.2D-17, 6.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.802650 1 Sb dxy 23 -0.659647 1 Sb dxy + 31 -0.202587 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.751488D+00 + MO Center= 3.5D-16, 9.0D-17, -1.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.846654 1 Sb dxz 31 0.845845 1 Sb dyy + 28 -0.657043 1 Sb dxx 32 0.469496 1 Sb dyz + 24 -0.309818 1 Sb dxz 25 -0.309522 1 Sb dyy + 29 0.293200 1 Sb dxy 22 0.240433 1 Sb dxx + 33 -0.188802 1 Sb dzz 26 -0.171804 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.751488D+00 + MO Center= 1.9D-16, 2.7D-16, -1.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.115406 1 Sb dyz 30 1.054771 1 Sb dxz + 28 0.562700 1 Sb dxx 31 -0.415972 1 Sb dyy + 26 -0.408163 1 Sb dyz 24 -0.385974 1 Sb dxz + 22 -0.205910 1 Sb dxx 25 0.152217 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.751488D+00 + MO Center= 3.1D-16, -3.0D-16, 1.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.362042 1 Sb dyz 30 -1.206424 1 Sb dxz + 26 -0.498415 1 Sb dyz 24 0.441469 1 Sb dxz + 29 0.158024 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.751488D+00 + MO Center= 1.1D-17, -5.1D-18, 1.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.030702 1 Sb dzz 28 -0.596341 1 Sb dxx + 31 -0.434361 1 Sb dyy 27 -0.377167 1 Sb dzz + 30 0.318602 1 Sb dxz 32 0.235520 1 Sb dyz + 22 0.218220 1 Sb dxx 25 0.158947 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-7.296904D-01 + MO Center= -7.0D-16, -2.2D-15, -8.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.666715 1 Sb s 6 0.437145 1 Sb s + 4 0.427493 1 Sb s 3 0.225038 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.632000D-01 + MO Center= -1.3D-15, 2.0D-15, -3.4D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.693268 1 Sb py 18 -0.552695 1 Sb pz + 14 -0.343382 1 Sb py 15 0.273755 1 Sb pz + 16 0.224805 1 Sb px 20 -0.168278 1 Sb py + 11 0.154053 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-3.632000D-01 + MO Center= -1.0D-15, 5.2D-15, 6.5D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.710112 1 Sb pz 17 0.575750 1 Sb py + 15 -0.351726 1 Sb pz 14 -0.285175 1 Sb py + 21 -0.172366 1 Sb pz 12 0.157797 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-3.632000D-01 + MO Center= 1.0D-15, -3.7D-15, -3.7D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.886121 1 Sb px 13 -0.438905 1 Sb px + 19 -0.215089 1 Sb px 10 0.196908 1 Sb px + 18 0.164005 1 Sb pz 17 -0.156591 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.747246D-01 + MO Center= -2.2D-14, -1.1D-14, 8.8D-15, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.166073 1 Sb s 5 -1.903627 1 Sb s + 34 -1.310714 1 Sb dxx 37 -1.310714 1 Sb dyy + 39 -1.310714 1 Sb dzz 28 -0.504263 1 Sb dxx + 31 -0.504263 1 Sb dyy 33 -0.504263 1 Sb dzz + 4 -0.401536 1 Sb s 3 -0.344576 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.130277D-01 + MO Center= -1.1D-14, -6.9D-15, -6.3D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.318954 1 Sb pz 18 1.148476 1 Sb pz + 15 -0.383837 1 Sb pz 20 0.276685 1 Sb py + 17 0.240923 1 Sb py 12 0.164986 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.130277D-01 + MO Center= 9.9D-15, 1.7D-14, -1.4D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.118702 1 Sb py 17 0.974107 1 Sb py + 19 0.700411 1 Sb px 16 0.609881 1 Sb px + 14 -0.325560 1 Sb py 21 -0.295024 1 Sb pz + 18 -0.256892 1 Sb pz 13 -0.203831 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.130277D-01 + MO Center= -3.6D-15, 1.6D-14, 1.5D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.151355 1 Sb px 16 1.002540 1 Sb px + 20 -0.707856 1 Sb py 17 -0.616364 1 Sb py + 13 -0.335063 1 Sb px 14 0.205997 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.265169D-01 + MO Center= 3.0D-14, -1.5D-14, -9.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.674597 1 Sb dxy 36 0.596957 1 Sb dxz + 29 -0.536650 1 Sb dxy 38 0.318964 1 Sb dyz + 30 -0.191304 1 Sb dxz 23 0.179173 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 3.265169D-01 + MO Center= -5.0D-15, 1.8D-15, -8.9D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.295468 1 Sb dxz 38 1.068411 1 Sb dyz + 35 -0.665308 1 Sb dxy 30 -0.415152 1 Sb dxz + 32 -0.342388 1 Sb dyz 29 0.213208 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 3.265169D-01 + MO Center= 4.0D-15, -5.2D-15, 5.7D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.420962 1 Sb dyz 36 -1.108051 1 Sb dxz + 32 -0.455368 1 Sb dyz 30 0.355092 1 Sb dxz + 26 0.152035 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.265169D-01 + MO Center= -6.7D-16, 2.1D-16, -5.8D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.996623 1 Sb dyy 34 -0.764111 1 Sb dxx + 31 -0.319383 1 Sb dyy 28 0.244871 1 Sb dxx + 39 -0.232512 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 3.265169D-01 + MO Center= 4.9D-16, 3.0D-16, -8.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.016561 1 Sb dzz 34 -0.709642 1 Sb dxx + 33 -0.325772 1 Sb dzz 37 -0.306919 1 Sb dyy + 28 0.227415 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.957332D-01 + MO Center= 4.9D-16, -5.7D-16, 4.4D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.712807 1 Sb s 34 -2.609381 1 Sb dxx + 37 -2.609381 1 Sb dyy 39 -2.609381 1 Sb dzz + 28 -1.137691 1 Sb dxx 31 -1.137691 1 Sb dyy + 33 -1.137691 1 Sb dzz 5 0.920638 1 Sb s + 4 -0.681292 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.088118D+01 + MO Center= 1.7D-16, 2.1D-16, -9.8D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.796132 1 Sb dxz 23 0.697740 1 Sb dxy + 26 0.631289 1 Sb dyz 27 -0.609245 1 Sb dzz + 25 0.592826 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-6.121591D+00 + MO Center= 8.1D-18, -2.5D-16, 6.9D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.172185 1 Sb s 3 0.699988 1 Sb s + 2 -0.259440 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.501129D+00 + MO Center= -3.3D-16, -1.1D-16, -5.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.021934 1 Sb px 10 -0.602435 1 Sb px + 15 -0.548610 1 Sb pz 12 0.323409 1 Sb pz + 7 -0.176099 1 Sb px 14 -0.161061 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.501129D+00 + MO Center= 4.6D-17, 2.4D-16, -1.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.877029 1 Sb py 15 -0.732787 1 Sb pz + 11 -0.517013 1 Sb py 12 0.431981 1 Sb pz + 13 -0.255163 1 Sb px 8 -0.151129 1 Sb py + 10 0.150420 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.501129D+00 + MO Center= -6.7D-16, 1.4D-16, 4.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.759042 1 Sb py 15 0.730284 1 Sb pz + 13 0.511670 1 Sb px 11 -0.447459 1 Sb py + 12 -0.430506 1 Sb pz 10 -0.301632 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.738177D+00 + MO Center= 3.2D-16, 2.1D-17, -3.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.044420 1 Sb dxx 31 -0.709489 1 Sb dyy + 22 -0.382015 1 Sb dxx 33 -0.334932 1 Sb dzz + 25 0.259508 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.738177D+00 + MO Center= 1.3D-16, 1.5D-16, -7.6D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.996625 1 Sb dzz 31 -0.778828 1 Sb dyy + 27 -0.364533 1 Sb dzz 25 0.284870 1 Sb dyy + 30 -0.244959 1 Sb dxz 28 -0.217797 1 Sb dxx + 29 -0.218782 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.738177D+00 + MO Center= -7.8D-17, 1.8D-16, 2.2D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.433718 1 Sb dxz 29 1.118101 1 Sb dxy + 24 -0.524407 1 Sb dxz 23 -0.408965 1 Sb dxy + 33 0.169875 1 Sb dzz 31 -0.164435 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.738177D+00 + MO Center= 1.3D-17, 1.1D-16, -4.1D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.782786 1 Sb dyz 26 -0.652085 1 Sb dyz + 29 -0.353248 1 Sb dxy 30 0.315643 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.738177D+00 + MO Center= 8.9D-17, 1.2D-16, -5.7D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.411127 1 Sb dxy 30 -1.096191 1 Sb dxz + 23 -0.516144 1 Sb dxy 32 0.472727 1 Sb dyz + 24 0.400951 1 Sb dxz 26 -0.172908 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-5.224871D-01 + MO Center= 1.3D-15, -4.9D-15, 2.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.623923 1 Sb s 6 0.517535 1 Sb s + 4 0.485722 1 Sb s 3 0.226434 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-2.253906D-02 + MO Center= 9.7D-17, -1.6D-15, -1.1D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.543734 1 Sb py 17 0.530247 1 Sb py + 14 -0.310311 1 Sb py 21 -0.176493 1 Sb pz + 18 0.172115 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-2.253906D-02 + MO Center= -3.2D-15, -1.7D-15, -9.8D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.541391 1 Sb px 16 0.527963 1 Sb px + 13 -0.308974 1 Sb px 21 -0.151468 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-2.253906D-02 + MO Center= 6.9D-16, -1.5D-15, -3.7D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.529203 1 Sb pz 18 0.516077 1 Sb pz + 15 -0.302019 1 Sb pz 19 0.183553 1 Sb px + 16 -0.179000 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.856479D-01 + MO Center= 4.0D-14, 1.7D-14, -4.8D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.326666 1 Sb s 5 -1.880658 1 Sb s + 34 -1.386996 1 Sb dxx 37 -1.386996 1 Sb dyy + 39 -1.386996 1 Sb dzz 28 -0.538987 1 Sb dxx + 31 -0.538987 1 Sb dyy 33 -0.538987 1 Sb dzz + 4 -0.429838 1 Sb s 3 -0.346572 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.550462D-01 + MO Center= -9.1D-16, 1.1D-14, 5.5D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.240245 1 Sb py 20 1.116456 1 Sb py + 18 0.591029 1 Sb pz 21 0.532038 1 Sb pz + 14 -0.450621 1 Sb py 15 -0.214740 1 Sb pz + 11 0.195842 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 2.550462D-01 + MO Center= 9.3D-15, -4.2D-15, 1.0D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.984246 1 Sb pz 16 0.893655 1 Sb px + 21 0.886008 1 Sb pz 19 0.804459 1 Sb px + 17 -0.371924 1 Sb py 15 -0.357608 1 Sb pz + 20 -0.334802 1 Sb py 13 -0.324693 1 Sb px + 12 0.155418 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.550462D-01 + MO Center= -4.5D-14, -2.2D-14, 3.3D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.043506 1 Sb px 19 0.939353 1 Sb px + 18 -0.766571 1 Sb pz 21 -0.690059 1 Sb pz + 17 0.478697 1 Sb py 20 0.430918 1 Sb py + 13 -0.379139 1 Sb px 15 0.278520 1 Sb pz + 14 -0.173926 1 Sb py 10 0.164776 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 4.093516D-01 + MO Center= -6.3D-16, 2.5D-15, -2.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.510646 1 Sb dxy 38 -0.833651 1 Sb dyz + 36 -0.535007 1 Sb dxz 29 -0.462754 1 Sb dxy + 32 0.255371 1 Sb dyz 30 0.163888 1 Sb dxz + 23 0.153749 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 4.093516D-01 + MO Center= 1.2D-15, 1.4D-15, 6.8D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.134960 1 Sb dxz 38 1.021225 1 Sb dyz + 35 0.965518 1 Sb dxy 30 -0.347670 1 Sb dxz + 32 -0.312830 1 Sb dyz 29 -0.295766 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 4.093516D-01 + MO Center= -2.3D-15, 1.8D-15, 9.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.299574 1 Sb dxz 38 -1.235065 1 Sb dyz + 30 -0.398096 1 Sb dxz 32 0.378335 1 Sb dyz + 35 -0.221316 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 4.093516D-01 + MO Center= 1.5D-16, 5.3D-16, -1.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.021770 1 Sb dxx 39 -0.692007 1 Sb dzz + 37 -0.329763 1 Sb dyy 28 -0.312997 1 Sb dxx + 33 0.211981 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 4.093516D-01 + MO Center= -8.9D-17, 2.2D-15, 1.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.989449 1 Sb dyy 39 -0.780307 1 Sb dzz + 31 -0.303096 1 Sb dyy 33 0.239030 1 Sb dzz + 34 -0.209141 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 9.124045D-01 + MO Center= -2.5D-16, -7.2D-16, 9.4D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.567924 1 Sb s 34 -2.577702 1 Sb dxx + 37 -2.577702 1 Sb dyy 39 -2.577702 1 Sb dzz + 28 -1.143012 1 Sb dxx 31 -1.143012 1 Sb dyy + 33 -1.143012 1 Sb dzz 5 0.987032 1 Sb s + 4 -0.708927 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 9 8 7 10 + overlap 1.000 1.000 0.977 0.980 0.997 1.000 0.862 0.866 0.759 0.624 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 10 14 13 15 17 18 16 23 19 + overlap 0.816 0.607 0.605 0.715 1.000 0.996 0.911 0.909 0.717 0.734 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 23 20 24 27 25 26 28 30 31 + overlap 0.694 0.641 0.873 1.000 0.788 0.794 0.957 1.000 0.669 0.770 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 33 32 34 36 35 37 38 39 + overlap 0.692 0.803 0.793 0.988 0.814 0.814 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7512 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.03E-4 3.04E-4 3.06E-4 5.09E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:xcrho 54 63 78 0.18 0.18 0.18 0.18 0.18 0.18 2.36E-3 0.0 0.0 0.0 +dft:tabcd 54 63 78 0.24 0.25 0.25 0.24 0.25 0.25 3.23E-3 0.0 0.0 0.0 +dft:ebf 54 63 78 6.10E-2 6.35E-2 6.60E-2 6.19E-2 6.42E-2 6.63E-2 8.50E-4 0.0 0.0 0.0 +dft:excf 54 63 78 1.80E-2 2.30E-2 2.70E-2 2.09E-2 2.24E-2 2.32E-2 2.97E-4 0.0 0.0 0.0 +dft:diag 13 13 13 4.00E-3 5.00E-3 6.00E-3 3.35E-3 3.36E-3 3.36E-3 2.58E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.70E-5 5.23E-5 5.65E-5 9.42E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.92E-3 1.92E-3 1.92E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 6.00E-3 7.00E-3 6.14E-3 6.14E-3 6.15E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.75E-3 3.00E-3 5.67E-3 5.77E-3 5.81E-3 6.38E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 1.02E-2 1.30E-2 1.28E-2 1.28E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 1.4s wall: 1.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + perdew91 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 1.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 69.2 + Time prior to 1st pass: 69.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.5843040339 -6.32D+03 1.16D-02 1.71D-02 69.3 + 4.51D-03 6.62D-03 + d= 0,ls=0.0,diis 2 -6315.6017699102 -1.75D-02 3.12D-03 2.01D-03 69.5 + 1.03D-03 4.46D-04 + d= 0,ls=0.0,diis 3 -6315.6030226100 -1.25D-03 1.55D-03 1.49D-04 69.7 + 6.56D-04 3.36D-05 + d= 0,ls=0.0,diis 4 -6315.6032029899 -1.80D-04 2.34D-04 2.16D-06 69.9 + 3.38D-04 4.86D-06 + d= 0,ls=0.0,diis 5 -6315.6032101602 -7.17D-06 3.74D-05 7.88D-08 70.1 + 9.80D-05 2.55D-07 + d= 0,ls=0.0,diis 6 -6315.6032104594 -2.99D-07 1.42D-06 5.58D-10 70.3 + 1.62D-06 1.02D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.603210459363 + One electron energy = -8693.387477353976 + Coulomb energy = 2544.358218871299 + Exchange-Corr. energy = -166.573951976687 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000056156 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.088251D+01 + MO Center= -3.4D-15, 2.2D-13, -1.1D-15, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.944521 1 Sb dyy 27 -0.736851 1 Sb dzz + 22 -0.207670 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-6.134166D+00 + MO Center= 4.6D-16, -9.6D-12, 1.9D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.185252 1 Sb s 3 0.701420 1 Sb s + 2 -0.259748 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.516919D+00 + MO Center= 1.6D-14, 4.4D-12, 1.8D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171192 1 Sb py 11 -0.690287 1 Sb py + 8 -0.201759 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.516919D+00 + MO Center= -1.3D-15, -3.7D-12, -1.9D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.169470 1 Sb pz 12 -0.689272 1 Sb pz + 9 -0.201462 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-4.516919D+00 + MO Center= -1.5D-14, -3.7D-12, 1.1D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.169471 1 Sb px 10 -0.689272 1 Sb px + 7 -0.201462 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.748791D+00 + MO Center= -7.6D-16, 1.2D-16, -1.5D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.838881 1 Sb dxz 24 -0.672853 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.748791D+00 + MO Center= -1.0D-15, 1.1D-15, 3.8D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.929586 1 Sb dxx 33 -0.908995 1 Sb dzz + 22 -0.340139 1 Sb dxx 27 0.332604 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.748791D+00 + MO Center= 1.1D-15, 2.1D-12, -6.5D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.837650 1 Sb dyz 26 -0.672402 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.748791D+00 + MO Center= 7.8D-15, 2.1D-12, 1.6D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.837573 1 Sb dxy 23 -0.672374 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.748791D+00 + MO Center= -8.1D-15, 2.9D-12, 2.2D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.062647 1 Sb dyy 33 -0.549239 1 Sb dzz + 28 -0.513408 1 Sb dxx 25 -0.388826 1 Sb dyy + 27 0.200968 1 Sb dzz 22 0.187858 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-7.270722D-01 + MO Center= 5.0D-16, -2.4D-10, 1.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.665970 1 Sb s 4 0.425846 1 Sb s + 6 0.426060 1 Sb s 3 0.224772 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.613623D-01 + MO Center= -4.3D-15, 1.3D-10, -4.7D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.915948 1 Sb py 14 -0.453348 1 Sb py + 20 -0.220556 1 Sb py 11 0.203363 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-3.613623D-01 + MO Center= 4.0D-15, -1.0D-10, 2.2D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.871531 1 Sb px 13 -0.431364 1 Sb px + 18 -0.281771 1 Sb pz 19 -0.209860 1 Sb px + 10 0.193501 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.613623D-01 + MO Center= -2.5D-15, -1.0D-10, -2.5D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.871531 1 Sb pz 15 -0.431364 1 Sb pz + 16 0.281771 1 Sb px 21 -0.209860 1 Sb pz + 12 0.193501 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.799303D-01 + MO Center= 4.4D-14, -7.2D-10, 7.7D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.172903 1 Sb s 5 -1.901870 1 Sb s + 34 -1.313940 1 Sb dxx 37 -1.313940 1 Sb dyy + 39 -1.313940 1 Sb dzz 28 -0.506475 1 Sb dxx + 31 -0.506475 1 Sb dyy 33 -0.506475 1 Sb dzz + 4 -0.403997 1 Sb s 3 -0.344736 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.156580D-01 + MO Center= 8.3D-15, 3.8D-11, -4.7D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.350644 1 Sb pz 18 1.174872 1 Sb pz + 15 -0.392407 1 Sb pz 12 0.168646 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.156580D-01 + MO Center= -5.8D-14, 3.8D-11, -2.0D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.350644 1 Sb px 16 1.174872 1 Sb px + 13 -0.392407 1 Sb px 10 0.168646 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.156580D-01 + MO Center= 6.0D-15, 7.6D-10, -3.3D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.352685 1 Sb py 17 1.176647 1 Sb py + 14 -0.393000 1 Sb py 11 0.168901 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.272738D-01 + MO Center= 5.3D-14, 6.7D-11, 3.7D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.803314 1 Sb dxy 29 -0.577673 1 Sb dxy + 23 0.192849 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 3.272738D-01 + MO Center= 2.7D-14, 6.7D-11, 8.3D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.803312 1 Sb dyz 32 -0.577672 1 Sb dyz + 26 0.192849 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 3.272738D-01 + MO Center= -5.3D-14, 9.4D-11, -7.8D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.042812 1 Sb dyy 34 -0.522350 1 Sb dxx + 39 -0.520462 1 Sb dzz 31 -0.334054 1 Sb dyy + 28 0.167329 1 Sb dxx 33 0.166724 1 Sb dzz + + Vector 35 Occ=0.000000D+00 E= 3.272738D-01 + MO Center= -3.7D-14, 3.6D-17, -3.3D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806207 1 Sb dxz 30 -0.578599 1 Sb dxz + 24 0.193159 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 3.272738D-01 + MO Center= 1.2D-14, 7.1D-17, -8.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.902558 1 Sb dxx 39 -0.903649 1 Sb dzz + 28 -0.289125 1 Sb dxx 33 0.289474 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 8.975472D-01 + MO Center= 2.3D-16, -2.4D-11, 2.5D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.708942 1 Sb s 34 -2.608413 1 Sb dxx + 37 -2.608413 1 Sb dyy 39 -2.608413 1 Sb dzz + 28 -1.138730 1 Sb dxx 31 -1.138730 1 Sb dyy + 33 -1.138730 1 Sb dzz 5 0.925457 1 Sb s + 4 -0.682567 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.087910D+01 + MO Center= 9.3D-15, 1.9D-13, -2.5D-15, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.987130 1 Sb dyy 27 -0.509607 1 Sb dzz + 22 -0.477523 1 Sb dxx 23 0.190676 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-6.118768D+00 + MO Center= 6.6D-16, -5.2D-12, -7.8D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.170860 1 Sb s 3 0.700108 1 Sb s + 2 -0.259437 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.498742D+00 + MO Center= -1.8D-15, -2.7D-12, 8.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.059073 1 Sb px 10 -0.624316 1 Sb px + 15 -0.499906 1 Sb pz 12 0.294691 1 Sb pz + 7 -0.182496 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-4.498742D+00 + MO Center= -2.2D-15, -2.7D-12, -4.2D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.059072 1 Sb pz 12 -0.624316 1 Sb pz + 13 0.499905 1 Sb px 10 -0.294691 1 Sb px + 9 -0.182496 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-4.498742D+00 + MO Center= 3.6D-15, 9.9D-13, 3.9D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171127 1 Sb py 11 -0.690371 1 Sb py + 8 -0.201805 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.735256D+00 + MO Center= 9.3D-15, 3.4D-17, 4.7D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.915129 1 Sb dxx 33 -0.914084 1 Sb dzz + 22 -0.334694 1 Sb dxx 27 0.334312 1 Sb dzz + 30 0.269538 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.735256D+00 + MO Center= 1.7D-14, 9.7D-17, -6.7D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.829201 1 Sb dxz 24 -0.669001 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.735256D+00 + MO Center= -1.8D-14, 3.8D-12, 3.6D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.476508 1 Sb dxy 32 -1.112891 1 Sb dyz + 23 -0.540010 1 Sb dxy 26 0.407022 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.735256D+00 + MO Center= -5.4D-15, 3.8D-12, -6.7D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.476518 1 Sb dyz 29 1.112912 1 Sb dxy + 26 -0.540013 1 Sb dyz 23 -0.407030 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.735256D+00 + MO Center= -3.9D-15, 5.0D-12, -1.5D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.067503 1 Sb dyy 28 -0.532758 1 Sb dxx + 33 -0.534745 1 Sb dzz 25 -0.390422 1 Sb dyy + 22 0.194848 1 Sb dxx 27 0.195575 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.149941D-01 + MO Center= 2.5D-15, 4.1D-10, 1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.640514 1 Sb s 4 0.486817 1 Sb s + 6 0.476697 1 Sb s 3 0.229099 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-9.326325D-03 + MO Center= -6.9D-15, 2.3D-11, 1.8D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.592640 1 Sb px 19 -0.548385 1 Sb px + 13 -0.339825 1 Sb px 10 0.154216 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-9.326325D-03 + MO Center= 4.0D-15, 2.3D-11, 7.8D-17, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.592640 1 Sb pz 21 -0.548385 1 Sb pz + 15 -0.339825 1 Sb pz 12 0.154216 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-9.326325D-03 + MO Center= 8.5D-15, -4.0D-10, 9.1D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.594482 1 Sb py 20 -0.550089 1 Sb py + 14 -0.340881 1 Sb py 11 0.154695 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 2.062414D-01 + MO Center= -8.3D-14, 1.2D-09, 7.9D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.312869 1 Sb s 5 -1.876999 1 Sb s + 34 -1.378883 1 Sb dxx 37 -1.378883 1 Sb dyy + 39 -1.378883 1 Sb dzz 28 -0.537472 1 Sb dxx + 31 -0.537472 1 Sb dyy 33 -0.537472 1 Sb dzz + 4 -0.427386 1 Sb s 3 -0.345123 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.684824D-01 + MO Center= -1.7D-14, -5.4D-13, -7.3D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.331312 1 Sb pz 21 1.222093 1 Sb pz + 15 -0.480818 1 Sb pz 16 0.312509 1 Sb px + 19 0.286871 1 Sb px 12 0.208798 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.684824D-01 + MO Center= 8.9D-14, -5.4D-13, -2.0D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.331312 1 Sb px 19 1.222093 1 Sb px + 13 -0.480818 1 Sb px 18 -0.312509 1 Sb pz + 21 -0.286871 1 Sb pz 10 0.208798 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.684824D-01 + MO Center= 3.1D-14, -1.2D-09, 7.5D-16, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.367499 1 Sb py 20 1.255311 1 Sb py + 14 -0.493888 1 Sb py 11 0.214473 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 4.197464D-01 + MO Center= -2.0D-14, -3.2D-17, -2.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806366 1 Sb dxz 30 -0.552396 1 Sb dxz + 24 0.183488 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 4.197464D-01 + MO Center= -5.9D-14, -3.4D-16, 7.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.903094 1 Sb dxx 39 -0.903261 1 Sb dzz + 28 -0.276171 1 Sb dxx 33 0.276222 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 4.197464D-01 + MO Center= 4.7D-14, -2.3D-11, 2.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.804548 1 Sb dxy 29 -0.551840 1 Sb dxy + 23 0.183303 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 4.197464D-01 + MO Center= 2.2D-14, -2.3D-11, -7.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.804545 1 Sb dyz 32 -0.551839 1 Sb dyz + 26 0.183303 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 4.197464D-01 + MO Center= -1.6D-15, -3.2D-11, -1.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.042955 1 Sb dyy 34 -0.521623 1 Sb dxx + 39 -0.521333 1 Sb dzz 31 -0.318941 1 Sb dyy + 28 0.159515 1 Sb dxx 33 0.159426 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 9.232495D-01 + MO Center= -1.7D-14, -2.4D-11, 1.1D-14, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.582463 1 Sb s 34 -2.580271 1 Sb dxx + 37 -2.580271 1 Sb dyy 39 -2.580271 1 Sb dzz + 28 -1.138744 1 Sb dxx 31 -1.138744 1 Sb dyy + 33 -1.138744 1 Sb dzz 5 0.975273 1 Sb s + 4 -0.699897 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 7 8 11 + overlap 1.000 1.000 0.996 0.960 0.957 1.000 0.997 0.881 0.879 0.963 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 13 12 14 15 18 17 16 20 19 + overlap 0.948 0.930 0.922 0.946 1.000 1.000 0.926 0.926 0.995 0.995 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 21 23 24 27 25 26 28 29 30 + overlap 0.761 0.761 1.000 1.000 0.969 0.942 0.942 1.000 0.929 0.929 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 34 35 36 32 33 37 38 39 + overlap 0.969 0.995 0.995 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7512 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.04E-4 3.07E-4 3.08E-4 5.13E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.1 1.2 1.2 1.2 0.19 0.0 0.0 0.0 +dft:xcrho 48 63 84 0.17 0.18 0.18 0.17 0.18 0.18 2.20E-3 0.0 0.0 0.0 +dft:tabcd 47 62 84 0.24 0.24 0.25 0.24 0.25 0.26 3.05E-3 0.0 0.0 0.0 +dft:ebf 48 63 84 6.10E-2 6.47E-2 6.80E-2 6.13E-2 6.37E-2 6.59E-2 7.85E-4 0.0 0.0 0.0 +dft:excf 47 62 84 4.20E-2 4.42E-2 4.70E-2 4.08E-2 4.42E-2 4.66E-2 5.55E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.75E-3 4.00E-3 3.38E-3 3.38E-3 3.38E-3 2.60E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.84E-5 5.06E-5 5.32E-5 8.86E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.75E-3 3.00E-3 1.95E-3 1.95E-3 1.95E-3 1.63E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.25E-3 6.00E-3 6.15E-3 6.16E-3 6.16E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.1 1.2 1.2 1.2 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.75E-3 5.00E-3 5.69E-3 5.79E-3 5.83E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 8.75E-3 1.10E-2 1.20E-2 1.20E-2 1.20E-2 1.20E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 1.20D-04s + + + Task times cpu: 1.4s wall: 1.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 T T F F F 1.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + OP_Becke88 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 70.5 + Time prior to 1st pass: 70.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.1429145964 -6.32D+03 1.11D-02 1.52D-02 70.7 + 3.58D-03 4.51D-03 + d= 0,ls=0.0,diis 2 -6315.1584470806 -1.55D-02 2.74D-03 1.63D-03 70.9 + 1.21D-03 5.10D-04 + d= 0,ls=0.0,diis 3 -6315.1595318322 -1.08D-03 1.38D-03 1.17D-04 71.1 + 7.97D-04 4.52D-05 + d= 0,ls=0.0,diis 4 -6315.1596943463 -1.63D-04 2.30D-04 1.90D-06 71.3 + 3.60D-04 5.15D-06 + d= 0,ls=0.0,diis 5 -6315.1597015459 -7.20D-06 3.11D-05 6.16D-08 71.5 + 9.08D-05 2.01D-07 + d= 0,ls=0.0,diis 6 -6315.1597017757 -2.30D-07 1.68D-06 6.57D-10 71.7 + 2.43D-06 1.12D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.159701775670 + One electron energy = -8693.003033426627 + Coulomb energy = 2543.961065064575 + Exchange-Corr. energy = -166.117733413619 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000060115 + + Total iterative time = 1.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.087084D+01 + MO Center= 3.1D-17, -1.2D-17, 1.9D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.968023 1 Sb dzz 22 -0.554588 1 Sb dxx + 25 -0.413435 1 Sb dyy 26 0.353006 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-6.122046D+00 + MO Center= -1.9D-16, 5.3D-17, 9.2D-18, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.186522 1 Sb s 3 0.701383 1 Sb s + 2 -0.259917 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.505434D+00 + MO Center= -4.2D-17, -8.5D-18, 4.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.167166 1 Sb pz 12 -0.688124 1 Sb pz + 9 -0.201151 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.505434D+00 + MO Center= 5.8D-17, 3.3D-16, -3.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.846381 1 Sb py 13 0.809095 1 Sb px + 11 -0.498999 1 Sb py 10 -0.477017 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.505434D+00 + MO Center= -4.3D-16, -1.6D-15, -2.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.844816 1 Sb px 14 -0.805548 1 Sb py + 10 -0.498077 1 Sb px 11 0.474926 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.738971D+00 + MO Center= 8.7D-16, 1.0D-15, 3.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.984956 1 Sb dyy 28 -0.836430 1 Sb dxx + 25 -0.360494 1 Sb dyy 22 0.306134 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.738971D+00 + MO Center= 4.7D-16, -1.1D-16, -7.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.768556 1 Sb dxz 24 -0.647292 1 Sb dxz + 32 -0.289622 1 Sb dyz 33 -0.230980 1 Sb dzz + 28 0.177740 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.738971D+00 + MO Center= -1.9D-16, 3.6D-16, -1.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.242715 1 Sb dyz 29 -0.757592 1 Sb dxy + 33 -0.646126 1 Sb dzz 26 -0.454834 1 Sb dyz + 28 0.388160 1 Sb dxx 23 0.277279 1 Sb dxy + 31 0.257966 1 Sb dyy 27 0.236482 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.738971D+00 + MO Center= 2.5D-16, 1.1D-17, -1.0D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.819374 1 Sb dxy 33 -0.789756 1 Sb dzz + 32 -0.767514 1 Sb dyz 28 0.491338 1 Sb dxx + 30 -0.469495 1 Sb dxz 23 -0.299891 1 Sb dxy + 31 0.298418 1 Sb dyy 27 0.289051 1 Sb dzz + 26 0.280910 1 Sb dyz 22 -0.179830 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.738971D+00 + MO Center= -6.2D-16, 1.2D-16, -4.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.463525 1 Sb dxy 32 1.081836 1 Sb dyz + 23 -0.535651 1 Sb dxy 26 -0.395952 1 Sb dyz + 30 0.188191 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-7.144429D-01 + MO Center= -1.9D-15, -5.4D-16, -3.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.668011 1 Sb s 6 0.449290 1 Sb s + 4 0.427980 1 Sb s 3 0.225340 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.473118D-01 + MO Center= -4.2D-15, 2.7D-15, 6.4D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.608433 1 Sb pz 17 0.567084 1 Sb py + 16 -0.367436 1 Sb px 15 0.302014 1 Sb pz + 14 -0.281489 1 Sb py 13 0.182388 1 Sb px + 21 0.152702 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.473118D-01 + MO Center= 2.7D-15, 1.1D-15, -1.6D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.793071 1 Sb px 18 -0.443107 1 Sb pz + 13 -0.393664 1 Sb px 15 0.219950 1 Sb pz + 19 -0.199041 1 Sb px 10 0.176695 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.473118D-01 + MO Center= 8.2D-15, 6.3D-15, -1.2D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.709734 1 Sb py 18 0.510145 1 Sb pz + 14 -0.352298 1 Sb py 15 -0.253226 1 Sb pz + 16 0.250626 1 Sb px 20 -0.178125 1 Sb py + 11 0.158127 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.844552D-01 + MO Center= -4.2D-14, -1.7D-14, -8.9D-15, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.201976 1 Sb s 5 -1.893669 1 Sb s + 34 -1.327621 1 Sb dxx 37 -1.327621 1 Sb dyy + 39 -1.327621 1 Sb dzz 28 -0.516338 1 Sb dxx + 31 -0.516338 1 Sb dyy 33 -0.516338 1 Sb dzz + 4 -0.415258 1 Sb s 3 -0.345278 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.194939D-01 + MO Center= 2.3D-14, 3.2D-15, 3.1D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.112880 1 Sb px 16 0.973212 1 Sb px + 21 0.744653 1 Sb pz 18 0.651198 1 Sb pz + 13 -0.325884 1 Sb px 15 -0.218056 1 Sb pz + 20 0.182525 1 Sb py 17 0.159618 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 2.194939D-01 + MO Center= 5.0D-15, 6.7D-15, -2.2D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.032715 1 Sb pz 18 0.903108 1 Sb pz + 20 -0.646193 1 Sb py 19 -0.585030 1 Sb px + 17 -0.565095 1 Sb py 16 -0.511608 1 Sb px + 15 -0.302410 1 Sb pz 14 0.189224 1 Sb py + 13 0.171314 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.194939D-01 + MO Center= -3.2D-15, 1.3D-15, -4.6D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.172793 1 Sb py 17 1.025606 1 Sb py + 19 -0.495544 1 Sb px 21 0.453119 1 Sb pz + 16 -0.433352 1 Sb px 18 0.396252 1 Sb pz + 14 -0.343429 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.435260D-01 + MO Center= -1.6D-15, 1.8D-15, 1.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.534799 1 Sb dxy 38 -0.818360 1 Sb dyz + 29 -0.491539 1 Sb dxy 36 0.486898 1 Sb dxz + 32 0.262090 1 Sb dyz 23 0.164130 1 Sb dxy + 30 -0.155935 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.435260D-01 + MO Center= -2.8D-15, -2.4D-15, -7.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.423136 1 Sb dyz 36 1.024095 1 Sb dxz + 32 -0.455777 1 Sb dyz 35 0.433935 1 Sb dxy + 30 -0.327979 1 Sb dxz 26 0.152189 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 3.435260D-01 + MO Center= 6.5D-16, -2.6D-16, 4.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.405896 1 Sb dxz 35 -0.847634 1 Sb dxy + 38 -0.753236 1 Sb dyz 30 -0.450256 1 Sb dxz + 29 0.271465 1 Sb dxy 32 0.241233 1 Sb dyz + 24 0.150345 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.435260D-01 + MO Center= 7.7D-15, -1.8D-14, 8.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.036757 1 Sb dzz 37 -0.615574 1 Sb dyy + 34 -0.421183 1 Sb dxx 33 -0.332034 1 Sb dzz + 31 0.197145 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 3.435260D-01 + MO Center= 6.8D-15, 1.4D-14, 6.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.953975 1 Sb dxx 37 -0.841744 1 Sb dyy + 28 -0.305522 1 Sb dxx 31 0.269579 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 9.071902D-01 + MO Center= -1.0D-17, -9.0D-17, 2.5D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.682824 1 Sb s 34 -2.602299 1 Sb dxx + 37 -2.602299 1 Sb dyy 39 -2.602299 1 Sb dzz + 28 -1.135826 1 Sb dxx 31 -1.135826 1 Sb dyy + 33 -1.135826 1 Sb dzz 5 0.930943 1 Sb s + 4 -0.681809 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.086731D+01 + MO Center= -2.2D-16, 1.1D-16, -4.7D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.961129 1 Sb dzz 25 -0.543491 1 Sb dyy + 23 0.420317 1 Sb dxy 22 -0.417638 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-6.106183D+00 + MO Center= -1.8D-16, -1.6D-16, -2.3D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.171687 1 Sb s 3 0.699994 1 Sb s + 2 -0.259573 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.487170D+00 + MO Center= 8.6D-17, -4.3D-16, -3.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.110720 1 Sb pz 12 -0.654979 1 Sb pz + 14 0.263891 1 Sb py 13 0.259844 1 Sb px + 9 -0.191484 1 Sb pz 11 -0.155613 1 Sb py + 10 -0.153227 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-4.487170D+00 + MO Center= -4.3D-16, 2.8D-16, -2.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.082659 1 Sb px 10 -0.638432 1 Sb px + 14 -0.418361 1 Sb py 11 0.246703 1 Sb py + 7 -0.186646 1 Sb px 15 -0.153883 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-4.487170D+00 + MO Center= -2.1D-16, -3.2D-17, -4.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.061222 1 Sb py 11 -0.625791 1 Sb py + 13 0.362197 1 Sb px 15 -0.336864 1 Sb pz + 10 -0.213584 1 Sb px 12 0.198645 1 Sb pz + 8 -0.182950 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.726126D+00 + MO Center= 2.9D-17, -4.2D-17, 3.2D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.916833 1 Sb dzz 31 0.898831 1 Sb dyy + 27 0.335418 1 Sb dzz 25 -0.328832 1 Sb dyy + 32 0.223624 1 Sb dyz 29 0.200181 1 Sb dxy + 30 -0.169520 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.726126D+00 + MO Center= -9.2D-17, -2.3D-17, -2.2D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.449129 1 Sb dxy 30 -1.041633 1 Sb dxz + 23 -0.530155 1 Sb dxy 24 0.381075 1 Sb dxz + 33 0.244782 1 Sb dzz 28 -0.232295 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.726126D+00 + MO Center= -7.5D-16, -1.5D-16, 5.0D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.033407 1 Sb dxz 32 0.798998 1 Sb dyz + 28 -0.726055 1 Sb dxx 24 -0.378065 1 Sb dxz + 33 0.372932 1 Sb dzz 29 0.358099 1 Sb dxy + 31 0.353123 1 Sb dyy 26 -0.292308 1 Sb dyz + 22 0.265623 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.726126D+00 + MO Center= 1.4D-17, 4.0D-17, -8.8D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.594632 1 Sb dyz 30 -0.689136 1 Sb dxz + 26 -0.583386 1 Sb dyz 29 -0.511979 1 Sb dxy + 24 0.252116 1 Sb dxz 31 -0.192624 1 Sb dyy + 23 0.187304 1 Sb dxy 28 0.175726 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.726126D+00 + MO Center= 1.0D-16, -2.1D-16, -3.4D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.941284 1 Sb dxy 30 0.871692 1 Sb dxz + 28 0.725594 1 Sb dxx 32 0.426367 1 Sb dyz + 31 -0.411041 1 Sb dyy 23 -0.344363 1 Sb dxy + 24 -0.318903 1 Sb dxz 33 -0.314553 1 Sb dzz + 22 -0.265454 1 Sb dxx 26 -0.155984 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-5.161171D-01 + MO Center= 1.1D-15, -5.2D-16, 1.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.618338 1 Sb s 6 0.512179 1 Sb s + 4 0.485893 1 Sb s 3 0.225810 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.724411D-02 + MO Center= -5.1D-15, 8.9D-16, -4.2D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.393203 1 Sb px 16 0.388066 1 Sb px + 21 -0.371974 1 Sb pz 18 0.367114 1 Sb pz + 13 -0.226710 1 Sb px 15 -0.214469 1 Sb pz + 20 0.193504 1 Sb py 17 -0.190976 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-1.724411D-02 + MO Center= -5.8D-16, -2.0D-15, 1.6D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.391330 1 Sb pz 18 0.386217 1 Sb pz + 20 -0.378820 1 Sb py 17 0.373870 1 Sb py + 15 -0.225630 1 Sb pz 14 -0.218417 1 Sb py + 19 0.183776 1 Sb px 16 -0.181375 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.724411D-02 + MO Center= -1.9D-15, -2.5D-15, 1.9D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.386612 1 Sb py 17 0.381561 1 Sb py + 19 -0.376875 1 Sb px 16 0.371951 1 Sb px + 14 -0.222910 1 Sb py 13 -0.217295 1 Sb px + 21 0.197265 1 Sb pz 18 -0.194687 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.938300D-01 + MO Center= -1.5D-14, 1.4D-14, -3.5D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.316613 1 Sb s 5 -1.884578 1 Sb s + 34 -1.382650 1 Sb dxx 37 -1.382650 1 Sb dyy + 39 -1.382650 1 Sb dzz 28 -0.535676 1 Sb dxx + 31 -0.535676 1 Sb dyy 33 -0.535676 1 Sb dzz + 4 -0.427004 1 Sb s 3 -0.346874 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.633051D-01 + MO Center= -4.9D-15, 2.8D-15, 4.2D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.365902 1 Sb pz 21 1.232370 1 Sb pz + 15 -0.496197 1 Sb pz 12 0.215719 1 Sb pz + 16 -0.167188 1 Sb px 19 -0.150844 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.633051D-01 + MO Center= -3.4D-15, -8.9D-15, 3.1D-17, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.272963 1 Sb py 20 1.148516 1 Sb py + 16 0.529956 1 Sb px 19 0.478146 1 Sb px + 14 -0.462434 1 Sb py 11 0.201041 1 Sb py + 13 -0.192519 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.633051D-01 + MO Center= 3.0D-14, -1.2D-14, 4.3D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.262070 1 Sb px 19 1.138688 1 Sb px + 17 -0.522692 1 Sb py 20 -0.471593 1 Sb py + 13 -0.458477 1 Sb px 10 0.199320 1 Sb px + 14 0.189880 1 Sb py 18 0.188674 1 Sb pz + 21 0.170229 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 4.129797D-01 + MO Center= 1.9D-15, 1.3D-16, -1.6D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.707383 1 Sb dxy 29 -0.524067 1 Sb dxy + 38 -0.453628 1 Sb dyz 36 -0.377243 1 Sb dxz + 23 0.174187 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 4.129797D-01 + MO Center= 1.9D-15, -2.2D-15, -2.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -1.331601 1 Sb dyz 36 1.217746 1 Sb dxz + 32 0.408724 1 Sb dyz 30 -0.373777 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 4.129797D-01 + MO Center= 1.2D-15, 2.3D-15, -2.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.279855 1 Sb dxz 38 1.133272 1 Sb dyz + 35 0.583876 1 Sb dxy 30 -0.392841 1 Sb dxz + 32 -0.347848 1 Sb dyz 29 -0.179216 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 4.129797D-01 + MO Center= 6.8D-16, 6.6D-17, -1.6D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.033588 1 Sb dxx 39 -0.637558 1 Sb dzz + 37 -0.396029 1 Sb dyy 28 -0.317251 1 Sb dxx + 33 0.195693 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 4.129797D-01 + MO Center= 5.6D-17, 1.5D-15, -7.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.964837 1 Sb dyy 39 -0.825390 1 Sb dzz + 31 -0.296148 1 Sb dyy 33 0.253346 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 9.172462D-01 + MO Center= -3.7D-15, 5.7D-15, -1.1D-14, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.578450 1 Sb s 34 -2.580506 1 Sb dxx + 37 -2.580506 1 Sb dyy 39 -2.580506 1 Sb dzz + 28 -1.146039 1 Sb dxx 31 -1.146039 1 Sb dyy + 33 -1.146039 1 Sb dzz 5 0.987833 1 Sb s + 4 -0.711829 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 4 6 8 7 9 11 + overlap 1.000 1.000 0.858 0.726 0.684 1.000 0.941 0.952 0.926 0.948 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 13 14 15 16 18 17 19 20 + overlap 0.824 0.821 0.886 0.946 1.000 0.950 0.873 0.902 0.586 0.585 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 19 20 24 25 27 26 28 31 29 + overlap 0.709 0.610 0.612 1.000 0.887 0.741 0.780 1.000 0.751 0.751 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 34 33 36 35 37 38 39 + overlap 0.633 0.861 0.974 0.854 0.853 0.853 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7510 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.08E-4 3.11E-4 3.13E-4 5.21E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:xcrho 42 61 90 0.17 0.18 0.19 0.18 0.18 0.19 2.08E-3 0.0 0.0 0.0 +dft:tabcd 42 61 90 0.24 0.25 0.26 0.24 0.25 0.25 2.83E-3 0.0 0.0 0.0 +dft:ebf 42 61 90 6.20E-2 6.47E-2 6.60E-2 6.08E-2 6.40E-2 6.72E-2 7.46E-4 0.0 0.0 0.0 +dft:excf 42 61 90 1.30E-2 1.42E-2 1.60E-2 1.35E-2 1.45E-2 1.50E-2 1.67E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 3.32E-3 3.32E-3 3.32E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.79E-5 5.17E-5 5.48E-5 9.14E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.50E-3 2.00E-3 1.94E-3 1.94E-3 1.94E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.25E-3 5.00E-3 6.13E-3 6.13E-3 6.13E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.75E-3 6.00E-3 5.68E-3 5.79E-3 5.83E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 9.75E-3 1.30E-2 1.29E-2 1.29E-2 1.30E-2 1.30E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.3 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.58D-04s + + + Task times cpu: 1.4s wall: 1.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 T T F F F 1.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + OPTC Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 71.9 + Time prior to 1st pass: 71.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6314.4840238524 -6.31D+03 1.05D-02 1.38D-02 72.1 + 3.76D-03 4.13D-03 + d= 0,ls=0.0,diis 2 -6314.4981796776 -1.42D-02 2.68D-03 1.52D-03 72.3 + 9.98D-04 3.74D-04 + d= 0,ls=0.0,diis 3 -6314.4991479041 -9.68D-04 1.23D-03 9.68D-05 72.5 + 6.32D-04 2.95D-05 + d= 0,ls=0.0,diis 4 -6314.4992714101 -1.24D-04 1.90D-04 1.37D-06 72.7 + 3.11D-04 3.69D-06 + d= 0,ls=0.0,diis 5 -6314.4992765551 -5.15D-06 2.96D-05 5.02D-08 72.9 + 8.50D-05 1.75D-07 + d= 0,ls=0.0,diis 6 -6314.4992767567 -2.02D-07 1.55D-06 5.83D-10 73.1 + 1.76D-06 8.61D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6314.499276756673 + One electron energy = -8692.740321581132 + Coulomb energy = 2543.690533881026 + Exchange-Corr. energy = -165.449489056568 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000064181 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.086493D+01 + MO Center= 5.0D-13, -9.8D-15, -4.2D-15, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.992723 1 Sb dxx 25 -0.514052 1 Sb dyy + 27 -0.478671 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.113971D+00 + MO Center= -2.2D-11, 2.1D-17, 1.1D-13, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.186584 1 Sb s 3 0.701306 1 Sb s + 2 -0.259861 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.497281D+00 + MO Center= 1.1D-11, 2.3D-14, 1.4D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170934 1 Sb px 10 -0.690309 1 Sb px + 7 -0.201784 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-4.497281D+00 + MO Center= -8.4D-12, 2.1D-14, 2.5D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.053948 1 Sb pz 12 -0.621341 1 Sb pz + 14 -0.510177 1 Sb py 11 0.300768 1 Sb py + 9 -0.181624 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-4.497281D+00 + MO Center= -8.4D-12, -4.2D-14, 2.2D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.053949 1 Sb py 11 -0.621342 1 Sb py + 15 0.510179 1 Sb pz 12 -0.300769 1 Sb pz + 8 -0.181624 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.731327D+00 + MO Center= 3.8D-15, -1.4D-15, -3.3D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.884730 1 Sb dzz 31 0.858326 1 Sb dyy + 32 -0.589640 1 Sb dyz 27 0.323791 1 Sb dzz + 25 -0.314127 1 Sb dyy 26 0.215795 1 Sb dyz + + Vector 20 Occ=1.000000D+00 E=-1.731327D+00 + MO Center= 4.2D-16, 2.1D-15, -3.2D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.743656 1 Sb dyz 26 -0.638138 1 Sb dyz + 33 -0.299067 1 Sb dzz 31 0.290381 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.731327D+00 + MO Center= 4.5D-12, -3.9D-16, -3.1D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.840080 1 Sb dxz 24 -0.673426 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.731327D+00 + MO Center= 4.5D-12, 1.8D-16, 9.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.840081 1 Sb dxy 23 -0.673427 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.731327D+00 + MO Center= 6.2D-12, -1.3D-15, -6.0D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.062338 1 Sb dxx 31 -0.555241 1 Sb dyy + 33 -0.507097 1 Sb dzz 22 -0.388791 1 Sb dxx + 25 0.203205 1 Sb dyy 27 0.185586 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-7.113928D-01 + MO Center= -5.4D-10, 2.4D-15, 2.1D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.659722 1 Sb s 6 0.456936 1 Sb s + 4 0.426816 1 Sb s 3 0.223999 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.460642D-01 + MO Center= 3.5D-10, 1.0D-14, 1.0D-12, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.902609 1 Sb px 13 -0.449294 1 Sb px + 19 -0.235810 1 Sb px 10 0.201719 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-3.460642D-01 + MO Center= -1.9D-10, 1.9D-15, 1.0D-12, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.902606 1 Sb py 14 -0.449293 1 Sb py + 20 -0.235809 1 Sb py 11 0.201719 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-3.460642D-01 + MO Center= -1.9D-10, -9.8D-16, 1.5D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.902606 1 Sb pz 15 -0.449293 1 Sb pz + 21 -0.235809 1 Sb pz 12 0.201719 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.840381D-01 + MO Center= -9.0D-10, 1.1D-15, 1.8D-10, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.201408 1 Sb s 5 -1.897292 1 Sb s + 34 -1.328022 1 Sb dxx 37 -1.328022 1 Sb dyy + 39 -1.328022 1 Sb dzz 28 -0.514740 1 Sb dxx + 31 -0.514740 1 Sb dyy 33 -0.514740 1 Sb dzz + 4 -0.413844 1 Sb s 3 -0.345849 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.203972D-01 + MO Center= 6.8D-11, -5.6D-14, -1.7D-10, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.350110 1 Sb pz 18 1.186912 1 Sb pz + 15 -0.398381 1 Sb pz 12 0.171384 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.203972D-01 + MO Center= 6.8D-11, -6.1D-15, -3.5D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.350110 1 Sb py 17 1.186912 1 Sb py + 14 -0.398381 1 Sb py 11 0.171384 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.203972D-01 + MO Center= 9.8D-10, 5.8D-14, -3.9D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.350110 1 Sb px 16 1.186912 1 Sb px + 13 -0.398381 1 Sb px 10 0.171384 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.430785D-01 + MO Center= 2.2D-10, -4.2D-13, -3.4D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.042795 1 Sb dxx 37 -0.523512 1 Sb dyy + 39 -0.519283 1 Sb dzz 28 -0.334586 1 Sb dxx + 31 0.167972 1 Sb dyy 33 0.166615 1 Sb dzz + + Vector 33 Occ=0.000000D+00 E= 3.430785D-01 + MO Center= 1.3D-10, 4.2D-13, -3.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.805729 1 Sb dxy 29 -0.579377 1 Sb dxy + 23 0.193481 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 3.430785D-01 + MO Center= 1.3D-10, -3.7D-15, -7.6D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.805741 1 Sb dxz 30 -0.579381 1 Sb dxz + 24 0.193482 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.430785D-01 + MO Center= 4.4D-17, -1.0D-14, -7.0D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806192 1 Sb dyz 32 -0.579526 1 Sb dyz + 26 0.193530 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 3.430785D-01 + MO Center= 1.3D-15, 1.1D-14, -3.4D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.901872 1 Sb dyy 39 -0.904315 1 Sb dzz + 31 -0.289370 1 Sb dyy 33 0.290154 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 9.080083D-01 + MO Center= -9.9D-11, -1.2D-14, -4.1D-12, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.684085 1 Sb s 34 -2.603165 1 Sb dxx + 37 -2.603165 1 Sb dyy 39 -2.603165 1 Sb dzz + 28 -1.139667 1 Sb dxx 31 -1.139667 1 Sb dyy + 33 -1.139667 1 Sb dzz 5 0.936332 1 Sb s + 4 -0.687615 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.086150D+01 + MO Center= 3.9D-13, -8.4D-16, 1.2D-15, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.993679 1 Sb dxx 25 -0.520583 1 Sb dyy + 27 -0.473096 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.098246D+00 + MO Center= -1.3D-11, -3.2D-16, 7.4D-14, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.173273 1 Sb s 3 0.700108 1 Sb s + 2 -0.259571 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.478774D+00 + MO Center= -6.4D-12, 9.0D-16, -7.2D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170594 1 Sb pz 12 -0.690235 1 Sb pz + 9 -0.201784 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.478774D+00 + MO Center= -6.4D-12, 1.1D-16, 3.5D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170595 1 Sb py 11 -0.690236 1 Sb py + 8 -0.201784 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.478774D+00 + MO Center= 3.1D-12, -9.6D-16, 2.3D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170828 1 Sb px 10 -0.690373 1 Sb px + 7 -0.201824 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.717498D+00 + MO Center= 1.4D-15, 3.5D-15, -4.4D-14, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.733094 1 Sb dyz 26 -0.633998 1 Sb dyz + 33 0.326949 1 Sb dzz 31 -0.314719 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.717498D+00 + MO Center= 9.7D-15, -1.2D-15, -4.7D-14, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.882186 1 Sb dzz 31 0.850013 1 Sb dyy + 32 0.642017 1 Sb dyz 27 0.322720 1 Sb dzz + 25 -0.310950 1 Sb dyy 26 -0.234862 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.717498D+00 + MO Center= 7.9D-12, -4.3D-15, -4.5D-14, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.848140 1 Sb dxz 24 -0.676084 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.717498D+00 + MO Center= 7.9D-12, 5.9D-15, 1.7D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.848139 1 Sb dxy 23 -0.676084 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.717498D+00 + MO Center= 1.1D-11, -3.1D-15, -1.3D-14, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.066497 1 Sb dxx 31 -0.563055 1 Sb dyy + 33 -0.503442 1 Sb dzz 22 -0.390144 1 Sb dxx + 25 0.205976 1 Sb dyy 27 0.184168 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.098597D-01 + MO Center= 8.2D-10, -1.8D-15, -3.8D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.632078 1 Sb s 6 0.491210 1 Sb s + 4 0.481846 1 Sb s 3 0.227200 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-7.592010D-03 + MO Center= -1.8D-11, -1.9D-15, -8.8D-14, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.581073 1 Sb py 20 -0.562346 1 Sb py + 14 -0.336439 1 Sb py 11 0.152855 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-7.592010D-03 + MO Center= -1.8D-11, 2.6D-15, 1.6D-12, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.581073 1 Sb pz 21 -0.562346 1 Sb pz + 15 -0.336439 1 Sb pz 12 0.152855 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-7.592010D-03 + MO Center= -1.1D-09, -5.1D-15, 3.6D-13, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.581073 1 Sb px 19 -0.562346 1 Sb px + 13 -0.336439 1 Sb px 10 0.152855 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 2.064101D-01 + MO Center= 2.1D-10, 5.8D-14, -2.8D-11, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.320651 1 Sb s 5 -1.880068 1 Sb s + 34 -1.383340 1 Sb dxx 37 -1.383340 1 Sb dyy + 39 -1.383340 1 Sb dzz 28 -0.537158 1 Sb dxx + 31 -0.537158 1 Sb dyy 33 -0.537158 1 Sb dzz + 4 -0.426658 1 Sb s 3 -0.345801 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.708637D-01 + MO Center= -1.4D-13, -5.0D-14, 8.0D-16, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.373252 1 Sb py 20 1.249869 1 Sb py + 14 -0.497618 1 Sb py 11 0.216260 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 2.708637D-01 + MO Center= -1.4D-13, -8.1D-15, 2.8D-11, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.373252 1 Sb pz 21 1.249869 1 Sb pz + 15 -0.497618 1 Sb pz 12 0.216260 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.708637D-01 + MO Center= -4.4D-12, 4.0D-16, -3.3D-16, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.373252 1 Sb px 19 1.249869 1 Sb px + 13 -0.497618 1 Sb px 10 0.216260 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 4.222108D-01 + MO Center= 1.5D-17, -1.8D-15, 9.9D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806444 1 Sb dyz 32 -0.555035 1 Sb dyz + 26 0.184486 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 4.222108D-01 + MO Center= 5.5D-15, 1.2D-14, 1.3D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.913610 1 Sb dzz 37 0.892462 1 Sb dyy + 33 0.280709 1 Sb dzz 31 -0.274212 1 Sb dyy + + Vector 34 Occ=0.000000D+00 E= 4.222108D-01 + MO Center= 1.7D-11, 1.2D-15, 8.5D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806441 1 Sb dxz 30 -0.555034 1 Sb dxz + 24 0.184485 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 4.222108D-01 + MO Center= 1.7D-11, -8.7D-15, -2.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806441 1 Sb dxy 29 -0.555034 1 Sb dxy + 23 0.184485 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 4.222108D-01 + MO Center= 1.3D-11, 2.4D-15, 1.9D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.042736 1 Sb dxx 37 -0.539683 1 Sb dyy + 39 -0.503053 1 Sb dzz 28 -0.320384 1 Sb dxx + 31 0.165819 1 Sb dyy 33 0.154565 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 9.264219D-01 + MO Center= 3.7D-11, 2.8D-15, 1.1D-12, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.576814 1 Sb s 34 -2.580032 1 Sb dxx + 37 -2.580032 1 Sb dyy 39 -2.580032 1 Sb dzz + 28 -1.145036 1 Sb dxx 31 -1.145036 1 Sb dyy + 33 -1.145036 1 Sb dzz 5 0.986627 1 Sb s + 4 -0.710734 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 8 7 10 + overlap 1.000 1.000 0.994 0.991 0.986 1.000 1.000 0.904 0.904 0.931 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 18 16 17 20 19 + overlap 0.932 0.909 0.909 0.999 1.000 1.000 0.909 0.909 0.777 0.777 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 27 25 26 28 30 29 + overlap 0.999 0.999 1.000 1.000 0.969 0.969 0.969 1.000 0.969 0.969 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 36 35 34 32 33 37 38 39 + overlap 0.969 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7510 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.01E-4 3.04E-4 3.05E-4 5.09E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.20 0.0 0.0 0.0 +dft:xcrho 54 61 66 0.17 0.17 0.18 0.17 0.17 0.18 2.76E-3 0.0 0.0 0.0 +dft:tabcd 54 61 66 0.24 0.25 0.26 0.24 0.25 0.26 3.97E-3 0.0 0.0 0.0 +dft:ebf 54 61 66 5.80E-2 6.37E-2 7.00E-2 6.20E-2 6.41E-2 6.87E-2 1.04E-3 0.0 0.0 0.0 +dft:excf 54 61 66 8.40E-2 9.07E-2 9.70E-2 8.59E-2 9.13E-2 9.78E-2 1.48E-3 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.75E-3 3.00E-3 3.45E-3 3.45E-3 3.45E-3 2.66E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 9.99E-4 1.00E-3 1.00E-3 5.60E-5 5.91E-5 6.10E-5 1.02E-5 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.92E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 6.13E-3 6.13E-3 6.14E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.20 0.0 0.0 0.0 +dft:dgemm 91 91 91 6.00E-3 6.50E-3 7.00E-3 5.68E-3 5.79E-3 5.83E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.50E-3 1.20E-2 1.20E-2 1.20E-2 1.20E-2 1.20E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 1.4s wall: 1.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 T T F F F 1.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Filatov Thiel 1997 Method C Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 73.3 + Time prior to 1st pass: 73.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.3504173941 -6.32D+03 1.04D-02 1.85D-02 73.5 + 8.69D-03 1.59D-02 + d= 0,ls=0.0,diis 2 -6315.3670995434 -1.67D-02 2.09D-03 1.08D-03 73.7 + 1.61D-03 6.62D-04 + d= 0,ls=0.0,diis 3 -6315.3677455861 -6.46D-04 7.22D-04 4.86D-05 73.9 + 3.87D-04 1.12D-05 + d= 0,ls=0.0,diis 4 -6315.3677856723 -4.01D-05 1.22D-04 1.26D-06 74.1 + 3.82D-05 2.09D-07 + d= 0,ls=0.0,diis 5 -6315.3677867277 -1.06D-06 1.55D-05 1.38D-08 74.3 + 1.72D-05 2.94D-08 + d= 0,ls=0.0,diis 6 -6315.3677867610 -3.33D-08 2.25D-06 2.68D-10 74.4 + 3.24D-06 8.19D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.367786761023 + One electron energy = -8693.036268202366 + Coulomb energy = 2543.993573041346 + Exchange-Corr. energy = -166.325091600004 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000072331 + + Total iterative time = 1.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.088093D+01 + MO Center= -6.1D-13, -5.7D-13, -1.6D-12, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.015070 1 Sb dxz 23 0.720312 1 Sb dxy + 27 0.607276 1 Sb dzz 26 0.548887 1 Sb dyz + 25 -0.349227 1 Sb dyy 22 -0.258048 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-6.142361D+00 + MO Center= 9.0D-14, 1.2D-13, 7.2D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.190631 1 Sb s 3 0.701837 1 Sb s + 2 -0.259662 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.523031D+00 + MO Center= -1.8D-12, -2.3D-12, -3.5D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170212 1 Sb pz 12 -0.689357 1 Sb pz + 9 -0.201432 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.523031D+00 + MO Center= 2.4D-12, 1.6D-12, 2.7D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.976395 1 Sb px 14 0.645321 1 Sb py + 10 -0.575182 1 Sb px 11 -0.380150 1 Sb py + 7 -0.168070 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.523031D+00 + MO Center= -4.4D-13, 8.2D-13, 2.7D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.976809 1 Sb py 13 -0.646697 1 Sb px + 11 -0.575426 1 Sb py 10 0.380961 1 Sb px + 8 -0.168141 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.750022D+00 + MO Center= 1.8D-12, -5.5D-12, -2.4D-11, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.023797 1 Sb dyz 33 0.784500 1 Sb dzz + 28 -0.514473 1 Sb dxx 29 -0.509776 1 Sb dxy + 30 0.425616 1 Sb dxz 26 -0.374504 1 Sb dyz + 27 -0.286969 1 Sb dzz 31 -0.270027 1 Sb dyy + 22 0.188194 1 Sb dxx 23 0.186475 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.750022D+00 + MO Center= 7.1D-12, 7.0D-12, -2.2D-11, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.075157 1 Sb dyz 33 -0.709734 1 Sb dzz + 29 -0.686288 1 Sb dxy 30 0.506812 1 Sb dxz + 26 -0.393291 1 Sb dyz 31 0.363161 1 Sb dyy + 28 0.346573 1 Sb dxx 27 0.259620 1 Sb dzz + 23 0.251043 1 Sb dxy 24 -0.185391 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.750022D+00 + MO Center= -2.1D-12, 6.0D-12, -2.0D-11, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.465444 1 Sb dxz 32 -0.972603 1 Sb dyz + 24 -0.536057 1 Sb dxz 29 -0.526738 1 Sb dxy + 26 0.355777 1 Sb dyz 23 0.192680 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.750022D+00 + MO Center= -6.4D-12, -7.5D-12, -6.7D-12, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.499689 1 Sb dxy 30 0.899271 1 Sb dxz + 23 -0.548584 1 Sb dxy 32 0.494953 1 Sb dyz + 24 -0.328952 1 Sb dxz 26 -0.181053 1 Sb dyz + 28 0.161790 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.750022D+00 + MO Center= -4.4D-13, -1.4D-13, -2.9D-13, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.950677 1 Sb dyy 28 -0.844389 1 Sb dxx + 29 0.371312 1 Sb dxy 25 -0.347756 1 Sb dyy + 22 0.308877 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-7.028717D-01 + MO Center= -2.6D-12, 7.3D-13, 1.2D-09, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.650667 1 Sb s 6 0.496671 1 Sb s + 4 0.440552 1 Sb s 3 0.224056 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.365551D-01 + MO Center= -9.2D-11, 1.5D-13, -4.7D-10, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.886478 1 Sb pz 15 -0.442175 1 Sb pz + 21 -0.249415 1 Sb pz 12 0.198335 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.365551D-01 + MO Center= 7.8D-11, -3.4D-11, 5.9D-10, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.813384 1 Sb px 13 -0.405716 1 Sb px + 17 -0.353711 1 Sb py 19 -0.228849 1 Sb px + 10 0.181981 1 Sb px 14 0.176431 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-3.365551D-01 + MO Center= 1.4D-11, 3.4D-11, 5.9D-10, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.816442 1 Sb py 14 -0.407241 1 Sb py + 16 0.352491 1 Sb px 20 -0.229710 1 Sb py + 11 0.182665 1 Sb py 13 -0.175823 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.832099D-01 + MO Center= -7.7D-12, 9.5D-12, 5.8D-09, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.174797 1 Sb s 5 -1.901441 1 Sb s + 34 -1.316658 1 Sb dxx 37 -1.316658 1 Sb dyy + 39 -1.316658 1 Sb dzz 28 -0.511604 1 Sb dxx + 31 -0.511604 1 Sb dyy 33 -0.511604 1 Sb dzz + 4 -0.415392 1 Sb s 3 -0.346519 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.217676D-01 + MO Center= -2.2D-10, -1.4D-10, -5.9D-09, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.346035 1 Sb pz 18 1.195271 1 Sb pz + 15 -0.402016 1 Sb pz 12 0.172829 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.217676D-01 + MO Center= 1.8D-10, 1.8D-10, -1.8D-10, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.951159 1 Sb px 20 0.952507 1 Sb py + 16 0.844624 1 Sb px 17 0.845821 1 Sb py + 13 -0.284079 1 Sb px 14 -0.284482 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.217676D-01 + MO Center= 5.0D-11, -4.9D-11, -1.6D-10, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.953041 1 Sb px 20 -0.952513 1 Sb py + 16 0.846294 1 Sb px 17 -0.845826 1 Sb py + 13 -0.284641 1 Sb px 14 0.284484 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.522017D-01 + MO Center= -9.2D-11, 5.4D-11, -5.5D-10, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.924028 1 Sb dzz 36 0.684630 1 Sb dxz + 37 -0.502360 1 Sb dyy 38 -0.475297 1 Sb dyz + 34 -0.421667 1 Sb dxx 33 -0.293257 1 Sb dzz + 30 -0.217280 1 Sb dxz 31 0.159433 1 Sb dyy + 32 0.150844 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 3.522017D-01 + MO Center= 5.8D-11, -2.6D-11, -4.5D-10, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.655602 1 Sb dxz 30 -0.525435 1 Sb dxz + 39 -0.359065 1 Sb dzz 38 0.304471 1 Sb dyz + 34 0.211478 1 Sb dxx 35 0.195164 1 Sb dxy + 24 0.175215 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.522017D-01 + MO Center= -4.8D-11, 2.0D-11, -4.2D-10, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.652351 1 Sb dyz 32 -0.524404 1 Sb dyz + 37 -0.345050 1 Sb dyy 39 0.308691 1 Sb dzz + 35 0.279895 1 Sb dxy 26 0.174871 1 Sb dyz + 36 -0.150741 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.522017D-01 + MO Center= -1.9D-11, -5.3D-11, -1.1D-11, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.873417 1 Sb dxx 37 -0.788401 1 Sb dyy + 35 -0.654729 1 Sb dxy 28 -0.277195 1 Sb dxx + 31 0.250213 1 Sb dyy 38 -0.225121 1 Sb dyz + 29 0.207790 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.522017D-01 + MO Center= 1.0D-10, 4.4D-12, -2.7D-11, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.648489 1 Sb dxy 29 -0.523178 1 Sb dxy + 38 -0.403880 1 Sb dyz 34 0.317572 1 Sb dxx + 37 -0.269766 1 Sb dyy 23 0.174462 1 Sb dxy + 36 -0.173822 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 9.065721D-01 + MO Center= 5.5D-14, 1.9D-13, -1.5D-11, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.707391 1 Sb s 34 -2.610471 1 Sb dxx + 37 -2.610471 1 Sb dyy 39 -2.610471 1 Sb dzz + 28 -1.144701 1 Sb dxx 31 -1.144701 1 Sb dyy + 33 -1.144701 1 Sb dzz 5 0.926040 1 Sb s + 4 -0.697639 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.087697D+01 + MO Center= -7.5D-14, -1.4D-13, -3.3D-14, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.702604 1 Sb dxy 24 0.150674 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-6.123487D+00 + MO Center= 2.2D-14, 4.0D-14, 5.0D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.184038 1 Sb s 3 0.700714 1 Sb s + 2 -0.259397 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.501026D+00 + MO Center= -4.4D-13, -4.3D-13, -4.8D-12, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.169665 1 Sb pz 12 -0.689368 1 Sb pz + 9 -0.201464 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.501026D+00 + MO Center= 2.5D-13, 5.1D-13, 2.7D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.046780 1 Sb py 11 -0.616943 1 Sb py + 13 0.521943 1 Sb px 10 -0.307619 1 Sb px + 8 -0.180298 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.501026D+00 + MO Center= 1.9D-13, -7.7D-14, 2.7D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.046886 1 Sb px 10 -0.617006 1 Sb px + 14 -0.522155 1 Sb py 11 0.307744 1 Sb py + 7 -0.180317 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.740354D+00 + MO Center= 4.9D-13, 8.9D-14, -3.3D-11, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.063985 1 Sb dzz 28 -0.531805 1 Sb dxx + 31 -0.532180 1 Sb dyy 27 -0.389148 1 Sb dzz + 22 0.194505 1 Sb dxx 25 0.194643 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.740354D+00 + MO Center= -5.2D-13, -1.3D-13, -2.5D-11, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.820479 1 Sb dxz 24 -0.665832 1 Sb dxz + 32 0.286600 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.740354D+00 + MO Center= -3.5D-13, 1.4D-13, -2.5D-11, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.821316 1 Sb dyz 26 -0.666139 1 Sb dyz + 30 -0.286877 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.740354D+00 + MO Center= 3.8D-13, 1.5D-14, -6.9D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.843020 1 Sb dxy 23 -0.674077 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.740354D+00 + MO Center= -2.1D-14, -1.8D-13, -1.1D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.921654 1 Sb dxx 31 -0.921583 1 Sb dyy + 22 -0.337091 1 Sb dxx 25 0.337065 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-5.849493D-01 + MO Center= 9.2D-13, -2.1D-12, -3.3D-09, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.830949 1 Sb s 4 0.377512 1 Sb s + 6 0.352422 1 Sb s 3 0.240273 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-3.471782D-02 + MO Center= -3.0D-12, -3.6D-13, -1.1D-09, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.785467 1 Sb px 13 -0.410119 1 Sb px + 19 -0.359662 1 Sb px 10 0.184910 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-3.471782D-02 + MO Center= 7.6D-13, -6.9D-13, -1.1D-09, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.785466 1 Sb py 14 -0.410119 1 Sb py + 20 -0.359662 1 Sb py 11 0.184910 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-3.471782D-02 + MO Center= 2.5D-12, 3.8D-12, 2.3D-09, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.787903 1 Sb pz 15 -0.411391 1 Sb pz + 21 -0.360778 1 Sb pz 12 0.185483 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 2.056559D-01 + MO Center= 5.2D-12, 4.1D-12, 7.8D-10, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.300763 1 Sb s 5 -1.853245 1 Sb s + 34 -1.360060 1 Sb dxx 37 -1.360060 1 Sb dyy + 39 -1.360060 1 Sb dzz 28 -0.516704 1 Sb dxx + 31 -0.516704 1 Sb dyy 33 -0.516704 1 Sb dzz + 4 -0.366379 1 Sb s 3 -0.328583 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.368337D-01 + MO Center= -4.4D-13, -1.2D-12, 2.5D-10, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.277005 1 Sb py 17 1.222687 1 Sb py + 14 -0.425152 1 Sb py 19 0.342768 1 Sb px + 16 0.328188 1 Sb px 11 0.183830 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 2.368337D-01 + MO Center= -5.8D-12, 1.7D-12, 2.5D-10, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.277011 1 Sb px 16 1.222692 1 Sb px + 13 -0.425154 1 Sb px 20 -0.342764 1 Sb py + 17 -0.328184 1 Sb py 10 0.183831 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.368337D-01 + MO Center= 8.6D-13, -5.2D-12, -1.4D-09, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.322206 1 Sb pz 18 1.265965 1 Sb pz + 15 -0.440201 1 Sb pz 12 0.190337 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 4.072229D-01 + MO Center= -6.9D-12, 5.3D-12, 9.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.786394 1 Sb dxy 29 -0.562486 1 Sb dxy + 23 0.187325 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 4.072229D-01 + MO Center= -1.5D-12, -7.9D-12, 1.2D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.896425 1 Sb dxx 37 -0.889974 1 Sb dyy + 28 -0.282259 1 Sb dxx 31 0.280228 1 Sb dyy + 35 -0.266949 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 4.072229D-01 + MO Center= 6.6D-12, 2.9D-12, 8.5D-10, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.701949 1 Sb dxz 38 0.604050 1 Sb dyz + 30 -0.535896 1 Sb dxz 32 -0.190199 1 Sb dyz + 24 0.178470 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 4.072229D-01 + MO Center= 1.4D-11, -5.6D-12, 8.5D-10, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.702097 1 Sb dyz 36 -0.603399 1 Sb dxz + 32 -0.535943 1 Sb dyz 30 0.189994 1 Sb dxz + 26 0.178485 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 4.072229D-01 + MO Center= -1.3D-11, 5.1D-12, 1.1D-09, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.042482 1 Sb dzz 37 -0.526462 1 Sb dyy + 34 -0.516020 1 Sb dxx 33 -0.328249 1 Sb dzz + 31 0.165768 1 Sb dyy 28 0.162480 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 9.255253D-01 + MO Center= -1.7D-14, 1.8D-13, 4.4D-10, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.607077 1 Sb s 34 -2.593630 1 Sb dxx + 37 -2.593630 1 Sb dyy 39 -2.593630 1 Sb dzz + 28 -1.159115 1 Sb dxx 31 -1.159115 1 Sb dyy + 33 -1.159115 1 Sb dzz 5 0.962813 1 Sb s + 4 -0.747392 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 7 9 10 + overlap 1.000 1.000 0.662 0.832 0.801 1.000 0.798 0.868 0.925 0.839 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 11 13 14 15 16 17 18 19 19 + overlap 0.740 0.776 0.805 0.538 1.000 1.000 0.865 0.866 0.727 0.678 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 22 23 24 27 25 26 28 31 29 + overlap 0.703 0.805 0.968 0.997 0.993 0.877 0.881 0.998 0.996 0.863 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 36 34 35 33 32 37 38 39 + overlap 0.863 0.874 0.913 0.885 0.963 0.952 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7551 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.05E-4 3.06E-4 3.07E-4 5.11E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:xcrho 42 61 78 0.16 0.17 0.18 0.17 0.17 0.18 2.31E-3 0.0 0.0 0.0 +dft:tabcd 42 61 78 0.20 0.21 0.22 0.20 0.21 0.22 2.86E-3 0.0 0.0 0.0 +dft:ebf 42 61 78 6.10E-2 6.62E-2 7.00E-2 6.04E-2 6.40E-2 6.81E-2 8.73E-4 0.0 0.0 0.0 +dft:excf 42 61 78 4.60E-2 4.95E-2 5.30E-2 4.82E-2 5.09E-2 5.37E-2 6.89E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 3.43E-3 3.43E-3 3.44E-3 2.64E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 7.50E-4 1.00E-3 5.15E-5 1.56E-4 1.93E-4 3.22E-5 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.75E-3 3.00E-3 1.94E-3 1.95E-3 1.95E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 6.13E-3 6.14E-3 6.14E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 7.00E-3 7.00E-3 7.00E-3 5.70E-3 5.81E-3 5.86E-3 6.43E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.75E-3 1.20E-2 1.26E-2 1.26E-2 1.26E-2 1.26E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.3 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 7.88D-05s + + + Task times cpu: 1.3s wall: 1.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 74.7 + Time prior to 1st pass: 74.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.3674536683 -6.32D+03 1.16D-02 1.70D-02 74.9 + 4.53D-03 6.55D-03 + d= 0,ls=0.0,diis 2 -6315.3849254982 -1.75D-02 3.16D-03 2.03D-03 75.0 + 1.03D-03 4.40D-04 + d= 0,ls=0.0,diis 3 -6315.3861916821 -1.27D-03 1.54D-03 1.48D-04 75.2 + 6.49D-04 3.31D-05 + d= 0,ls=0.0,diis 4 -6315.3863705869 -1.79D-04 2.37D-04 2.22D-06 75.4 + 3.39D-04 4.89D-06 + d= 0,ls=0.0,diis 5 -6315.3863778646 -7.28D-06 3.78D-05 8.10D-08 75.6 + 9.92D-05 2.61D-07 + d= 0,ls=0.0,diis 6 -6315.3863781721 -3.07D-07 1.38D-06 5.22D-10 75.8 + 1.58D-06 1.14D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.386378172050 + One electron energy = -8693.370437156413 + Coulomb energy = 2544.340480070145 + Exchange-Corr. energy = -166.356421085782 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000056066 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.087981D+01 + MO Center= 1.8D-17, 5.0D-18, 4.2D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.430389 1 Sb dxy 24 0.742495 1 Sb dxz + 26 -0.497496 1 Sb dyz 22 -0.197783 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-6.133392D+00 + MO Center= 1.1D-16, 1.4D-16, 5.8D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.184424 1 Sb s 3 0.701473 1 Sb s + 2 -0.259711 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.516100D+00 + MO Center= -4.2D-16, 2.9D-16, -2.0D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.122809 1 Sb pz 12 -0.661787 1 Sb pz + 14 0.304022 1 Sb py 9 -0.193435 1 Sb pz + 11 -0.179192 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.516100D+00 + MO Center= -7.3D-16, 1.7D-16, 7.0D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.155967 1 Sb px 10 -0.681331 1 Sb px + 7 -0.199147 1 Sb px 15 -0.164746 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-4.516100D+00 + MO Center= 6.5D-16, 1.2D-15, 4.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.127373 1 Sb py 11 -0.664478 1 Sb py + 15 -0.289512 1 Sb pz 8 -0.194221 1 Sb py + 12 0.170640 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.748071D+00 + MO Center= 2.0D-16, -5.9D-16, -5.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.911564 1 Sb dxx 31 -0.903122 1 Sb dyy + 22 -0.333563 1 Sb dxx 25 0.330474 1 Sb dyy + 32 -0.214760 1 Sb dyz 29 -0.206077 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.748071D+00 + MO Center= -9.0D-17, -4.3D-16, 3.9D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.604137 1 Sb dxy 32 -0.754887 1 Sb dyz + 23 -0.586992 1 Sb dxy 30 0.490370 1 Sb dxz + 26 0.276231 1 Sb dyz 24 -0.179438 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.748071D+00 + MO Center= -2.2D-16, -4.0D-16, 1.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.953799 1 Sb dzz 32 -0.631904 1 Sb dyz + 28 -0.506257 1 Sb dxx 30 -0.477451 1 Sb dxz + 31 -0.447543 1 Sb dyy 27 -0.349018 1 Sb dzz + 26 0.231229 1 Sb dyz 22 0.185251 1 Sb dxx + 24 0.174711 1 Sb dxz 29 -0.170418 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.748071D+00 + MO Center= 5.3D-16, 3.9D-16, 4.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.380288 1 Sb dxz 32 0.946845 1 Sb dyz + 24 -0.505081 1 Sb dxz 33 0.441221 1 Sb dzz + 26 -0.346473 1 Sb dyz 31 -0.248394 1 Sb dyy + 28 -0.192827 1 Sb dxx 27 -0.161453 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.748071D+00 + MO Center= -3.3D-16, 5.9D-16, -2.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.215383 1 Sb dyz 30 -1.004128 1 Sb dxz + 29 0.862590 1 Sb dxy 26 -0.444738 1 Sb dyz + 24 0.367434 1 Sb dxz 23 -0.315642 1 Sb dxy + 31 -0.224344 1 Sb dyy 33 0.158189 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-7.268366D-01 + MO Center= 3.9D-16, 5.6D-16, 2.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.665844 1 Sb s 4 0.425255 1 Sb s + 6 0.424255 1 Sb s 3 0.224737 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.612769D-01 + MO Center= -2.4D-15, -3.7D-15, 6.0D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.718651 1 Sb px 18 0.567589 1 Sb pz + 13 -0.355699 1 Sb px 15 -0.280931 1 Sb pz + 19 -0.172880 1 Sb px 10 0.159565 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-3.612769D-01 + MO Center= 2.9D-15, 4.3D-15, -4.5D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.718886 1 Sb pz 16 -0.567840 1 Sb px + 15 -0.355816 1 Sb pz 13 0.281055 1 Sb px + 21 -0.172937 1 Sb pz 12 0.159617 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-3.612769D-01 + MO Center= -5.1D-16, -1.8D-15, 2.2D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.915758 1 Sb py 14 -0.453258 1 Sb py + 20 -0.220297 1 Sb py 11 0.203329 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.804579D-01 + MO Center= 2.1D-15, -2.1D-18, 1.5D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.175056 1 Sb s 5 -1.901522 1 Sb s + 34 -1.314946 1 Sb dxx 37 -1.314946 1 Sb dyy + 39 -1.314946 1 Sb dzz 28 -0.506959 1 Sb dxx + 31 -0.506959 1 Sb dyy 33 -0.506959 1 Sb dzz + 4 -0.404404 1 Sb s 3 -0.344792 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.160094D-01 + MO Center= 2.1D-15, -3.6D-15, 2.1D-16, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.315281 1 Sb py 17 1.143970 1 Sb py + 14 -0.382088 1 Sb py 21 -0.257500 1 Sb pz + 18 -0.223961 1 Sb pz 19 0.183208 1 Sb px + 11 0.164216 1 Sb py 16 0.159346 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.160094D-01 + MO Center= -1.9D-15, -4.9D-15, -6.8D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.319332 1 Sb pz 18 1.147494 1 Sb pz + 15 -0.383265 1 Sb pz 20 0.232115 1 Sb py + 17 0.201883 1 Sb py 19 0.187938 1 Sb px + 12 0.164722 1 Sb pz 16 0.163459 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.160094D-01 + MO Center= -2.0D-15, 7.7D-16, 6.2D-17, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.327007 1 Sb px 16 1.154170 1 Sb px + 13 -0.385494 1 Sb px 20 -0.214462 1 Sb py + 17 -0.186529 1 Sb py 10 0.165680 1 Sb px + 21 -0.151300 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 3.271931D-01 + MO Center= -8.4D-16, 2.5D-17, 4.9D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.711177 1 Sb dxz 30 -0.548272 1 Sb dxz + 35 0.444059 1 Sb dxy 38 0.370213 1 Sb dyz + 24 0.183047 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.271931D-01 + MO Center= -1.5D-15, 3.1D-15, -1.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.722824 1 Sb dxy 29 -0.552003 1 Sb dxy + 36 -0.495055 1 Sb dxz 38 0.221721 1 Sb dyz + 23 0.184292 1 Sb dxy 30 0.158619 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.271931D-01 + MO Center= 1.0D-15, -4.1D-15, -2.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.753897 1 Sb dyz 32 -0.561959 1 Sb dyz + 35 -0.311531 1 Sb dxy 36 -0.298614 1 Sb dxz + 26 0.187616 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.271931D-01 + MO Center= -4.3D-16, 8.6D-15, -1.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.012602 1 Sb dyy 34 -0.722094 1 Sb dxx + 31 -0.324444 1 Sb dyy 39 -0.290508 1 Sb dzz + 28 0.231363 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 3.271931D-01 + MO Center= 1.1D-15, 1.2D-16, -8.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.001531 1 Sb dzz 34 -0.752354 1 Sb dxx + 33 -0.320897 1 Sb dzz 37 -0.249177 1 Sb dyy + 28 0.241059 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.979167D-01 + MO Center= 1.7D-17, -9.1D-17, 2.8D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.707180 1 Sb s 34 -2.607906 1 Sb dxx + 37 -2.607906 1 Sb dyy 39 -2.607906 1 Sb dzz + 28 -1.138562 1 Sb dxx 31 -1.138562 1 Sb dyy + 33 -1.138562 1 Sb dzz 5 0.926467 1 Sb s + 4 -0.682216 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.087640D+01 + MO Center= 1.1D-16, -8.8D-17, -2.7D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.981768 1 Sb dzz 25 -0.584662 1 Sb dyy + 22 -0.397106 1 Sb dxx 23 0.175360 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-6.118000D+00 + MO Center= -9.6D-18, 2.1D-17, 3.3D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.170045 1 Sb s 3 0.700163 1 Sb s + 2 -0.259400 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.497914D+00 + MO Center= 5.5D-16, 1.0D-16, -1.1D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.778904 1 Sb pz 13 0.700485 1 Sb px + 14 -0.523582 1 Sb py 12 -0.459170 1 Sb pz + 10 -0.412941 1 Sb px 11 0.308656 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.497914D+00 + MO Center= -2.2D-16, -1.2D-15, 1.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.043345 1 Sb py 11 -0.615060 1 Sb py + 15 0.457874 1 Sb pz 12 -0.269920 1 Sb pz + 13 0.270723 1 Sb px 8 -0.179796 1 Sb py + 10 -0.159593 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.497914D+00 + MO Center= 2.8D-17, 1.8D-16, -5.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.898632 1 Sb px 15 -0.745097 1 Sb pz + 10 -0.529750 1 Sb px 12 0.439240 1 Sb pz + 7 -0.154858 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.734500D+00 + MO Center= 2.5D-16, 7.6D-17, 1.1D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.957888 1 Sb dzz 28 -0.817945 1 Sb dxx + 29 -0.411334 1 Sb dxy 27 -0.350352 1 Sb dzz + 22 0.299167 1 Sb dxx 32 -0.170590 1 Sb dyz + 23 0.150447 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.734500D+00 + MO Center= -2.2D-16, 2.7D-16, 3.8D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.043429 1 Sb dxy 31 0.823155 1 Sb dyy + 28 -0.644270 1 Sb dxx 23 -0.381639 1 Sb dxy + 25 -0.301072 1 Sb dyy 22 0.235645 1 Sb dxx + 30 -0.207124 1 Sb dxz 32 0.194104 1 Sb dyz + 33 -0.178884 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.734500D+00 + MO Center= -1.7D-16, 5.1D-16, -4.9D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.386719 1 Sb dxy 31 -0.663794 1 Sb dyy + 23 -0.507198 1 Sb dxy 33 0.433766 1 Sb dzz + 32 0.322376 1 Sb dyz 25 0.242786 1 Sb dyy + 28 0.230029 1 Sb dxx 30 -0.168410 1 Sb dxz + 27 -0.158652 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.734500D+00 + MO Center= 4.1D-17, -1.4D-16, -7.7D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.795949 1 Sb dyz 26 -0.656876 1 Sb dyz + 29 -0.421273 1 Sb dxy 23 0.154082 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.734500D+00 + MO Center= -1.0D-16, -4.5D-17, -2.4D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.825108 1 Sb dxz 24 -0.667541 1 Sb dxz + 29 0.245469 1 Sb dxy 32 0.150064 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-5.143083D-01 + MO Center= 1.0D-16, 1.2D-15, -4.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.641042 1 Sb s 4 0.486185 1 Sb s + 6 0.474833 1 Sb s 3 0.229150 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-8.614645D-03 + MO Center= -6.8D-16, 2.3D-15, 2.2D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.570642 1 Sb px 19 -0.527495 1 Sb px + 13 -0.327164 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-8.614645D-03 + MO Center= -2.7D-15, -4.6D-16, 9.8D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.586507 1 Sb py 20 -0.542162 1 Sb py + 14 -0.336260 1 Sb py 11 0.152601 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-8.614645D-03 + MO Center= 9.1D-15, 1.4D-14, 5.3D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.575965 1 Sb pz 21 -0.532416 1 Sb pz + 15 -0.330216 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 2.070823D-01 + MO Center= -5.8D-14, -1.4D-13, -5.3D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.316757 1 Sb s 5 -1.875959 1 Sb s + 34 -1.380671 1 Sb dxx 37 -1.380671 1 Sb dyy + 39 -1.380671 1 Sb dzz 28 -0.538568 1 Sb dxx + 31 -0.538568 1 Sb dyy 33 -0.538568 1 Sb dzz + 4 -0.428397 1 Sb s 3 -0.345153 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.689949D-01 + MO Center= -2.4D-13, 2.7D-14, 2.5D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.969620 1 Sb pz 16 0.958013 1 Sb px + 21 -0.890245 1 Sb pz 19 0.879588 1 Sb px + 15 0.350185 1 Sb pz 13 -0.345992 1 Sb px + 12 -0.152073 1 Sb pz 10 0.150253 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.689949D-01 + MO Center= 2.9D-13, -1.3D-14, 2.9D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.969717 1 Sb px 18 0.963022 1 Sb pz + 19 0.890335 1 Sb px 21 0.884187 1 Sb pz + 13 -0.350220 1 Sb px 15 -0.347801 1 Sb pz + 10 0.152088 1 Sb px 12 0.151038 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.689949D-01 + MO Center= 9.9D-15, 1.3D-13, -4.1D-15, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.362358 1 Sb py 20 1.250833 1 Sb py + 14 -0.492024 1 Sb py 11 0.213669 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 4.204069D-01 + MO Center= -2.8D-15, -1.7D-15, -4.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.622389 1 Sb dxz 35 0.792994 1 Sb dxy + 30 -0.496172 1 Sb dxz 29 -0.242520 1 Sb dxy + 24 0.164821 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 4.204069D-01 + MO Center= -2.3D-16, -1.5D-15, 7.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.612575 1 Sb dxy 36 -0.781492 1 Sb dxz + 29 -0.493171 1 Sb dxy 30 0.239002 1 Sb dxz + 38 0.228342 1 Sb dyz 23 0.163824 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 4.204069D-01 + MO Center= -8.9D-16, -1.2D-14, -2.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.791329 1 Sb dyz 32 -0.547839 1 Sb dyz + 35 -0.184469 1 Sb dxy 26 0.181984 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 4.204069D-01 + MO Center= -4.4D-16, -5.7D-16, 7.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.038636 1 Sb dzz 34 -0.601438 1 Sb dxx + 37 -0.437197 1 Sb dyy 33 -0.317644 1 Sb dzz + 28 0.183937 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 4.204069D-01 + MO Center= -4.9D-16, -1.6D-15, -2.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.946895 1 Sb dyy 34 -0.852072 1 Sb dxx + 31 -0.289587 1 Sb dyy 28 0.260587 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 9.241393D-01 + MO Center= 6.2D-16, 9.9D-16, 4.0D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.578991 1 Sb s 34 -2.579285 1 Sb dxx + 37 -2.579285 1 Sb dyy 39 -2.579285 1 Sb dzz + 28 -1.138137 1 Sb dxx 31 -1.138137 1 Sb dyy + 33 -1.138137 1 Sb dzz 5 0.976403 1 Sb s + 4 -0.699035 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 4 3 6 9 7 8 11 + overlap 1.000 1.000 0.710 0.703 0.875 1.000 0.839 0.752 0.845 0.801 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 12 12 10 15 17 18 17 20 22 + overlap 0.697 0.642 0.676 0.936 1.000 0.633 0.853 0.735 0.861 0.611 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 23 21 24 27 25 26 28 31 30 + overlap 0.857 0.772 0.653 1.000 0.768 0.754 0.954 1.000 0.955 0.755 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 32 33 34 36 35 37 38 39 + overlap 0.755 0.953 0.985 0.967 0.982 0.982 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7512 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.03E-4 3.06E-4 3.08E-4 5.14E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:xcrho 48 63 78 0.17 0.18 0.18 0.17 0.18 0.19 2.38E-3 0.0 0.0 0.0 +dft:tabcd 48 63 78 0.24 0.25 0.25 0.24 0.25 0.25 3.27E-3 0.0 0.0 0.0 +dft:ebf 48 63 78 6.80E-2 6.92E-2 7.20E-2 6.26E-2 6.43E-2 6.62E-2 8.49E-4 0.0 0.0 0.0 +dft:excf 48 63 78 3.60E-2 4.02E-2 4.40E-2 3.59E-2 3.85E-2 4.03E-2 5.17E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 2.25E-3 3.00E-3 3.34E-3 3.34E-3 3.34E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.72E-5 4.97E-5 5.22E-5 8.70E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.50E-3 4.00E-3 1.94E-3 1.95E-3 1.95E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.50E-3 6.00E-3 6.13E-3 6.14E-3 6.14E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 5.25E-3 6.00E-3 5.69E-3 5.79E-3 5.83E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 1.00E-2 1.30E-2 1.27E-2 1.27E-2 1.28E-2 1.28E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s + + + Task times cpu: 1.4s wall: 1.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + csogga11 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F T F F F 1.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + SOGGA11 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 76.0 + Time prior to 1st pass: 76.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6318.5771109045 -6.32D+03 1.12D-02 1.79D-01 76.2 + 5.22D-03 1.77D-01 + d= 0,ls=0.0,diis 2 -6318.5940039870 -1.69D-02 3.17D-03 2.08D-03 76.4 + 2.46D-03 1.03D-03 + d= 0,ls=0.0,diis 3 -6318.5956714080 -1.67D-03 1.54D-03 1.69D-04 76.6 + 1.12D-03 1.26D-04 + d= 0,ls=0.0,diis 4 -6318.5959502878 -2.79D-04 4.28D-04 8.07D-06 76.8 + 4.39D-04 1.03D-05 + d= 0,ls=0.0,diis 5 -6318.5959687475 -1.85D-05 6.24D-05 3.53D-07 77.0 + 7.73D-05 1.40D-07 + d= 0,ls=0.0,diis 6 -6318.5959691425 -3.95D-07 4.07D-06 2.40D-09 77.2 + 3.00D-06 3.48D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6318.595969142500 + One electron energy = -8692.480738896797 + Coulomb energy = 2543.461237085216 + Exchange-Corr. energy = -169.576467330920 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000065367 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.088516D+01 + MO Center= 3.9D-18, 4.2D-17, -3.6D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 -0.848675 1 Sb dzz 22 0.836740 1 Sb dxx + 23 -0.241222 1 Sb dxy 24 0.188835 1 Sb dxz + 26 0.177227 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-6.172882D+00 + MO Center= -4.2D-16, 1.7D-16, -1.7D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.151184 1 Sb s 3 0.696755 1 Sb s + 2 -0.258345 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.550464D+00 + MO Center= 5.7D-16, -2.8D-16, 4.6D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.071674 1 Sb pz 12 -0.629577 1 Sb pz + 14 -0.370018 1 Sb py 13 -0.303284 1 Sb px + 11 0.217375 1 Sb py 9 -0.183598 1 Sb pz + 10 0.178170 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-4.550464D+00 + MO Center= 8.2D-16, -1.5D-15, 1.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.020902 1 Sb py 11 -0.599750 1 Sb py + 15 0.454103 1 Sb pz 13 0.359064 1 Sb px + 12 -0.266773 1 Sb pz 10 -0.210940 1 Sb px + 8 -0.174900 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.550464D+00 + MO Center= -1.4D-16, 7.0D-17, -3.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.075393 1 Sb px 10 -0.631762 1 Sb px + 14 -0.445223 1 Sb py 11 0.261555 1 Sb py + 7 -0.184235 1 Sb px 15 0.150614 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.760191D+00 + MO Center= -7.3D-16, 1.0D-15, -3.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.973424 1 Sb dxx 31 -0.687686 1 Sb dyy + 32 0.502098 1 Sb dyz 22 -0.355623 1 Sb dxx + 30 -0.332028 1 Sb dxz 33 -0.285738 1 Sb dzz + 25 0.251234 1 Sb dyy 29 0.188249 1 Sb dxy + 26 -0.183433 1 Sb dyz + + Vector 20 Occ=1.000000D+00 E=-1.760191D+00 + MO Center= 8.9D-17, -9.1D-16, 3.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.701248 1 Sb dxy 23 -0.621521 1 Sb dxy + 30 -0.580084 1 Sb dxz 32 -0.359361 1 Sb dyz + 24 0.211924 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.760191D+00 + MO Center= -1.9D-16, 2.5D-16, 1.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.644947 1 Sb dxz 29 0.672700 1 Sb dxy + 24 -0.600952 1 Sb dxz 32 0.416821 1 Sb dyz + 23 -0.245759 1 Sb dxy 26 -0.152278 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.760191D+00 + MO Center= 6.5D-16, -5.6D-16, 6.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.633113 1 Sb dyz 26 -0.596629 1 Sb dyz + 30 -0.480643 1 Sb dxz 28 -0.377422 1 Sb dxx + 33 0.310219 1 Sb dzz 24 0.175594 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.760191D+00 + MO Center= -1.9D-16, 4.0D-16, -5.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.971570 1 Sb dzz 31 -0.789729 1 Sb dyy + 32 -0.424226 1 Sb dyz 27 -0.354946 1 Sb dzz + 25 0.288514 1 Sb dyy 28 -0.181841 1 Sb dxx + 26 0.154984 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-7.047193D-01 + MO Center= -7.0D-16, -4.5D-16, 9.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.629262 1 Sb s 4 0.391190 1 Sb s + 6 0.356035 1 Sb s 3 0.213564 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.537754D-01 + MO Center= -1.8D-15, -1.0D-15, 6.3D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.658365 1 Sb pz 16 -0.450442 1 Sb px + 17 0.418341 1 Sb py 15 -0.324847 1 Sb pz + 13 0.222255 1 Sb px 14 -0.206416 1 Sb py + 21 -0.173891 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.537754D-01 + MO Center= 4.7D-16, 4.0D-15, 8.2D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.777478 1 Sb py 18 -0.450336 1 Sb pz + 14 -0.383619 1 Sb py 15 0.222202 1 Sb pz + 20 -0.205352 1 Sb py 11 0.171312 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-3.537754D-01 + MO Center= -1.7D-15, 2.9D-15, 2.1D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.777416 1 Sb px 18 0.418455 1 Sb pz + 13 -0.383589 1 Sb px 15 -0.206472 1 Sb pz + 19 -0.205336 1 Sb px 17 0.178525 1 Sb py + 10 0.171298 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.927286D-01 + MO Center= -1.7D-15, -3.6D-14, -5.3D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.372546 1 Sb s 5 -1.874877 1 Sb s + 34 -1.409521 1 Sb dxx 37 -1.409521 1 Sb dyy + 39 -1.409521 1 Sb dzz 28 -0.549072 1 Sb dxx + 31 -0.549072 1 Sb dyy 33 -0.549072 1 Sb dzz + 4 -0.437564 1 Sb s 3 -0.346932 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.303400D-01 + MO Center= 3.7D-15, -1.9D-14, 5.3D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.960965 1 Sb pz 20 0.943152 1 Sb py + 18 -0.846025 1 Sb pz 17 0.830343 1 Sb py + 15 0.282033 1 Sb pz 14 -0.276805 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 2.303400D-01 + MO Center= 8.4D-15, 4.8D-14, 4.2D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.950948 1 Sb py 21 0.947213 1 Sb pz + 17 0.837206 1 Sb py 18 0.833918 1 Sb pz + 14 -0.279093 1 Sb py 15 -0.277997 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.303400D-01 + MO Center= -6.2D-16, 9.8D-16, -4.1D-16, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.338926 1 Sb px 16 1.178778 1 Sb px + 13 -0.392961 1 Sb px 10 0.168196 1 Sb px + 20 -0.167170 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.198459D-01 + MO Center= 6.3D-16, 1.2D-15, 9.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013901 1 Sb dyy 39 -0.718456 1 Sb dzz + 31 -0.318469 1 Sb dyy 34 -0.295445 1 Sb dxx + 33 0.225669 1 Sb dzz + + Vector 33 Occ=0.000000D+00 E= 3.198459D-01 + MO Center= 1.2D-15, 6.1D-16, -5.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.000177 1 Sb dxx 39 -0.755952 1 Sb dzz + 28 -0.314158 1 Sb dxx 37 -0.244225 1 Sb dyy + 33 0.237446 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 3.198459D-01 + MO Center= -3.5D-15, 8.0D-16, -8.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.278127 1 Sb dxy 36 -1.274707 1 Sb dxz + 29 -0.401463 1 Sb dxy 30 0.400389 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.198459D-01 + MO Center= -3.6D-15, -3.5D-15, -5.0D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.248048 1 Sb dxy 36 1.228203 1 Sb dxz + 38 0.443643 1 Sb dyz 29 -0.392015 1 Sb dxy + 30 -0.385781 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 3.198459D-01 + MO Center= -2.4D-16, 1.3D-15, -3.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.749762 1 Sb dyz 32 -0.549605 1 Sb dyz + 36 -0.359951 1 Sb dxz 35 -0.267761 1 Sb dxy + 26 0.182896 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 9.405273D-01 + MO Center= -1.9D-16, 1.1D-15, 1.6D-15, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.505504 1 Sb s 34 -2.543171 1 Sb dxx + 37 -2.543171 1 Sb dyy 39 -2.543171 1 Sb dzz + 28 -1.081622 1 Sb dxx 31 -1.081622 1 Sb dyy + 33 -1.081622 1 Sb dzz 5 0.980846 1 Sb s + 4 -0.588202 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.088188D+01 + MO Center= -5.1D-17, 3.9D-17, -3.8D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.814404 1 Sb dxx 27 -0.806125 1 Sb dzz + 23 0.495600 1 Sb dxy 24 -0.302954 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-6.157731D+00 + MO Center= -8.8D-18, 1.4D-16, 1.2D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.136954 1 Sb s 3 0.695491 1 Sb s + 2 -0.258046 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.532889D+00 + MO Center= 1.5D-16, 2.2D-16, -4.9D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.845785 1 Sb py 13 0.691185 1 Sb px + 11 -0.496945 1 Sb py 15 0.429393 1 Sb pz + 10 -0.406109 1 Sb px 12 -0.252292 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.532889D+00 + MO Center= 4.0D-16, 2.4D-16, -3.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.078932 1 Sb pz 12 -0.633931 1 Sb pz + 14 -0.444203 1 Sb py 11 0.260994 1 Sb py + 9 -0.184885 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-4.532889D+00 + MO Center= -5.6D-16, 2.0D-16, 3.6D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.940039 1 Sb px 14 -0.681761 1 Sb py + 10 -0.552324 1 Sb px 11 0.400572 1 Sb py + 15 -0.170281 1 Sb pz 7 -0.161084 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.746656D+00 + MO Center= -5.0D-17, 1.7D-17, 8.6D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.911088 1 Sb dzz 28 0.905922 1 Sb dxx + 29 -0.341290 1 Sb dxy 27 0.332701 1 Sb dzz + 22 -0.330814 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.746656D+00 + MO Center= 2.0D-16, 2.7D-16, 8.7D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.019185 1 Sb dyy 28 -0.565075 1 Sb dxx + 29 -0.466286 1 Sb dxy 33 -0.454110 1 Sb dzz + 25 -0.372174 1 Sb dyy 32 -0.228794 1 Sb dyz + 22 0.206348 1 Sb dxx 30 0.179116 1 Sb dxz + 23 0.170273 1 Sb dxy 27 0.165827 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.746656D+00 + MO Center= 3.6D-16, -1.0D-15, -3.7D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.225740 1 Sb dxz 29 1.108115 1 Sb dxy + 32 -0.824971 1 Sb dyz 24 -0.447602 1 Sb dxz + 23 -0.404649 1 Sb dxy 26 0.301253 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.746656D+00 + MO Center= -5.0D-16, -3.1D-16, 6.2D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.270913 1 Sb dxy 30 -1.222259 1 Sb dxz + 23 -0.464098 1 Sb dxy 24 0.446331 1 Sb dxz + 33 -0.290827 1 Sb dzz 31 0.274760 1 Sb dyy + + Vector 23 Occ=1.000000D+00 E=-1.746656D+00 + MO Center= -5.0D-18, 1.8D-16, 1.6D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.641864 1 Sb dyz 30 0.625147 1 Sb dxz + 26 -0.599557 1 Sb dyz 29 0.503325 1 Sb dxy + 24 -0.228284 1 Sb dxz 23 -0.183798 1 Sb dxy + 31 0.166175 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-4.935491D-01 + MO Center= -4.2D-17, -1.1D-15, 1.5D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.552000 1 Sb s 6 0.541490 1 Sb s + 4 0.439160 1 Sb s 3 0.208202 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-2.996174D-02 + MO Center= 2.5D-15, 2.5D-15, 3.4D-15, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.633838 1 Sb py 17 -0.386104 1 Sb py + 19 0.275415 1 Sb px 14 0.250805 1 Sb py + 16 -0.167770 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-2.996174D-02 + MO Center= -3.7D-15, 9.8D-15, 3.5D-15, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.628844 1 Sb px 16 -0.383061 1 Sb px + 13 0.248829 1 Sb px 20 -0.247026 1 Sb py + 21 -0.173964 1 Sb pz 17 0.150476 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-2.996174D-02 + MO Center= -7.4D-16, -2.8D-16, -2.4D-15, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.668835 1 Sb pz 18 -0.407422 1 Sb pz + 15 0.264653 1 Sb pz 20 -0.154782 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.675857D-01 + MO Center= 2.8D-15, -2.2D-15, -1.4D-14, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.639247 1 Sb s 5 -1.827534 1 Sb s + 34 -1.542997 1 Sb dxx 37 -1.542997 1 Sb dyy + 39 -1.542997 1 Sb dzz 28 -0.617289 1 Sb dxx + 31 -0.617289 1 Sb dyy 33 -0.617289 1 Sb dzz + 4 -0.506248 1 Sb s 3 -0.352767 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.393269D-01 + MO Center= 2.1D-15, -5.6D-16, 1.3D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.418684 1 Sb pz 21 1.170957 1 Sb pz + 15 -0.523494 1 Sb pz 12 0.226995 1 Sb pz + 16 0.165928 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.393269D-01 + MO Center= -4.6D-15, 1.6D-16, 1.3D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.402410 1 Sb px 19 1.157525 1 Sb px + 13 -0.517489 1 Sb px 17 0.227460 1 Sb py + 10 0.224391 1 Sb px 20 0.187742 1 Sb py + 18 -0.155865 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.393269D-01 + MO Center= 2.0D-15, 7.8D-16, 5.1D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.410127 1 Sb py 20 1.163894 1 Sb py + 14 -0.520336 1 Sb py 11 0.225626 1 Sb py + 16 -0.220227 1 Sb px 19 -0.181772 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 4.064787D-01 + MO Center= 2.7D-15, -1.3D-15, -1.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.653547 1 Sb dxz 38 -0.725998 1 Sb dyz + 30 -0.495949 1 Sb dxz 32 0.217749 1 Sb dyz + 24 0.164204 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 4.064787D-01 + MO Center= -1.2D-15, -5.1D-16, -4.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.517236 1 Sb dyz 35 0.701502 1 Sb dxy + 36 0.684939 1 Sb dxz 32 -0.455065 1 Sb dyz + 29 -0.210402 1 Sb dxy 30 -0.205434 1 Sb dxz + 26 0.150668 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 4.064787D-01 + MO Center= -1.2D-15, -7.0D-15, 1.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.664086 1 Sb dxy 38 -0.658920 1 Sb dyz + 29 -0.499110 1 Sb dxy 36 -0.244729 1 Sb dxz + 32 0.197630 1 Sb dyz 23 0.165250 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 4.064787D-01 + MO Center= -1.9D-15, 1.5D-17, -5.2D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.037708 1 Sb dxx 37 -0.609320 1 Sb dyy + 39 -0.428388 1 Sb dzz 28 -0.311240 1 Sb dxx + 31 0.182753 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 4.064787D-01 + MO Center= 6.9D-16, 5.5D-16, 2.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.950912 1 Sb dzz 37 -0.846450 1 Sb dyy + 33 -0.285207 1 Sb dzz 31 0.253876 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 9.525625D-01 + MO Center= -1.5D-16, 1.0D-16, 1.5D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.246125 1 Sb s 34 -2.482747 1 Sb dxx + 37 -2.482747 1 Sb dyy 39 -2.482747 1 Sb dzz + 5 1.100476 1 Sb s 28 -1.089671 1 Sb dxx + 31 -1.089671 1 Sb dyy 33 -1.089671 1 Sb dzz + 4 -0.633503 1 Sb s + alpha - beta orbital overlaps ----------------------------- @@ -70973,44 +36815,148 @@ set dft:direct F alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 9 8 11 - overlap 1.000 1.000 0.912 0.994 0.906 1.000 0.879 0.901 0.827 0.773 + overlap 1.000 1.000 0.912 0.812 0.882 1.000 0.758 0.852 0.906 0.781 alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 13 14 15 16 18 17 21 20 - overlap 0.826 0.957 0.709 0.789 1.000 0.870 0.849 0.843 0.831 0.858 + beta 13 10 12 14 15 17 16 18 20 22 + overlap 0.813 0.741 0.871 0.864 1.000 0.987 0.949 0.936 0.733 0.861 alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 22 23 24 25 27 26 28 29 31 - overlap 0.693 0.997 0.999 1.000 0.974 0.716 0.727 1.000 0.863 0.810 + beta 21 23 20 24 26 25 26 28 29 31 + overlap 0.700 0.709 0.642 1.000 0.746 0.696 0.554 0.998 0.677 0.671 alpha 31 32 33 34 35 36 37 38 39 - beta 30 34 33 33 35 36 37 38 39 - overlap 0.687 0.684 0.682 0.683 0.961 0.872 1.000 1.000 1.000 + beta 30 36 35 34 33 33 37 38 39 + overlap 0.895 0.926 0.926 0.761 0.732 0.680 0.999 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- - = 3.7509 (Exact = 3.7500) - - - Task times cpu: 17.7s wall: 17.7s + = 3.7519 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.05E-4 3.07E-4 3.07E-4 5.12E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:xcrho 54 61 72 0.17 0.18 0.18 0.18 0.18 0.19 2.61E-3 0.0 0.0 0.0 +dft:tabcd 54 61 72 0.24 0.25 0.26 0.24 0.25 0.26 3.66E-3 0.0 0.0 0.0 +dft:ebf 54 61 72 5.70E-2 6.40E-2 7.40E-2 6.17E-2 6.40E-2 7.04E-2 9.78E-4 0.0 0.0 0.0 +dft:excf 54 61 72 2.00E-2 2.50E-2 2.90E-2 2.12E-2 2.28E-2 2.47E-2 3.43E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.25E-3 3.00E-3 3.32E-3 3.32E-3 3.32E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.79E-5 5.00E-5 5.32E-5 8.86E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.93E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.25E-3 6.00E-3 6.15E-3 6.15E-3 6.15E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 2.50E-3 3.00E-3 5.68E-3 5.78E-3 5.82E-3 6.39E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 1.00E-2 1.20E-2 1.28E-2 1.28E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 7.88D-05s + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - - + + + xc_inp: hfexch multiplicative factor not found. + csogga11-x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F T F F F 1.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -71023,25 +36969,17 @@ set dft:direct F Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 30 - This is a Direct SCF calculation. AO basis - number of functions: 39 number of shells: 14 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.33 - Short-Range HF : T - + Hartree-Fock (Exact) Exchange 1.000 + SOGGA11-X Correlation Potential 1.000 non-local + Grid Information ---------------- Grid used for XC integration: medium @@ -71053,7 +36991,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -71068,7 +37006,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -71077,25 +37015,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 0.25000000 Hartree-Fock Exchange - 1.00000000 HSE (J Heyd, GE Scuseria, M Ernzerhof, J.Chem.Phys. 118, 8207 (2003) doi:10.1063/1.2204597) - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 1.00 - Gamma : 0.33 - Short-Range HF : T - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -6312.62469178 - + Non-variational initial energy ------------------------------ @@ -71104,434 +37029,32980 @@ set dft:direct F 2-e energy = 2378.755459 HOMO = -0.153665 LUMO = -0.153665 + + Time after variat. SCF: 77.4 + Time prior to 1st pass: 77.4 - Time after variat. SCF: 2588.3 - Time prior to 1st pass: 2588.3 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12774753 + Heap Space remaining (MW): 13.01 13008244 Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6314.9389557081 -6.31D+03 1.88D-02 4.73D-01 2590.9 - 7.62D-03 4.68D-01 - d= 0,ls=0.0,diis 2 -6314.9537768813 -1.48D-02 7.33D-03 3.98D-03 2593.4 - 4.63D-03 2.39D-03 - d= 0,ls=0.0,diis 3 -6314.9557143725 -1.94D-03 2.43D-03 1.38D-03 2596.0 - 1.54D-03 1.04D-03 - d= 0,ls=0.0,diis 4 -6314.9564865764 -7.72D-04 1.08D-04 1.24D-06 2598.6 - 4.81D-05 6.59D-07 - d= 0,ls=0.0,diis 5 -6314.9564876197 -1.04D-06 3.71D-06 2.46D-09 2601.1 - 4.63D-06 1.47D-09 - d= 0,ls=0.0,diis 6 -6314.9564876217 -1.99D-09 1.45D-07 1.69D-12 2603.7 - 6.31D-08 2.78D-13 + d= 0,ls=0.0,diis 1 -6318.0401913490 -6.32D+03 1.18D-02 1.09D-01 77.6 + 3.69D-03 1.01D-01 + d= 0,ls=0.0,diis 2 -6318.0583085275 -1.81D-02 3.55D-03 2.14D-03 77.8 + 1.82D-03 6.26D-04 + d= 0,ls=0.0,diis 3 -6318.0598299914 -1.52D-03 1.66D-03 1.71D-04 78.0 + 1.06D-03 6.77D-05 + d= 0,ls=0.0,diis 4 -6318.0600677005 -2.38D-04 4.70D-04 7.99D-06 78.2 + 4.91D-04 1.03D-05 + d= 0,ls=0.0,diis 5 -6318.0600857483 -1.80D-05 3.86D-05 2.06D-07 78.4 + 7.64D-05 2.58D-07 + d= 0,ls=0.0,diis 6 -6318.0600860839 -3.36D-07 2.52D-06 8.08D-10 78.5 + 1.67D-06 4.26D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F - Total DFT energy = -6314.956487621659 - One electron energy = -8692.558167963267 - Coulomb energy = 2543.468817551445 - Exchange-Corr. energy = -165.867137209837 + Total DFT energy = -6318.060086083896 + One electron energy = -8693.580200250815 + Coulomb energy = 2544.566579423356 + Exchange-Corr. energy = -169.046465256437 Nuclear repulsion energy = 0.000000000000 - Numeric. integr. density = 51.000000070915 - - Total iterative time = 15.4s + Numeric. integr. density = 51.000000053785 + Total iterative time = 1.1s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 14 Occ=1.000000D+00 E=-1.962311D+01 - MO Center= -1.8D-17, 4.4D-17, 3.3D-16, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-2.088324D+01 + MO Center= 2.3D-16, 2.4D-16, 2.7D-16, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.952699 1 Sb dxx 27 -0.715130 1 Sb dzz - 25 -0.237570 1 Sb dyy - - Vector 15 Occ=1.000000D+00 E=-5.295012D+00 - MO Center= 3.3D-17, -3.3D-17, 2.3D-16, r^2= 2.1D-01 + 26 1.040433 1 Sb dyz 24 0.948056 1 Sb dxz + 23 0.937324 1 Sb dxy 25 0.187458 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-6.142280D+00 + MO Center= 2.0D-16, -4.0D-18, -3.0D-16, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.191890 1 Sb s 3 0.697495 1 Sb s - 2 -0.263929 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.833256D+00 - MO Center= -1.3D-16, 2.6D-18, 2.4D-16, r^2= 2.4D-01 + 4 1.187300 1 Sb s 3 0.700236 1 Sb s + 2 -0.259709 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.523069D+00 + MO Center= -1.2D-16, 2.4D-16, 1.6D-15, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.136485 1 Sb px 10 -0.672898 1 Sb px - 15 0.225537 1 Sb pz 7 -0.197071 1 Sb px - 14 0.169777 1 Sb py - - Vector 17 Occ=1.000000D+00 E=-3.833256D+00 - MO Center= -8.3D-17, 1.4D-16, -7.5D-17, r^2= 2.4D-01 + 15 1.032338 1 Sb pz 12 -0.608065 1 Sb pz + 14 0.495492 1 Sb py 11 -0.291853 1 Sb py + 13 -0.247574 1 Sb px 9 -0.177651 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.523069D+00 + MO Center= -7.7D-17, 2.1D-17, 4.2D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.143784 1 Sb pz 12 -0.677220 1 Sb pz - 13 -0.238648 1 Sb px 9 -0.198337 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.833256D+00 - MO Center= 1.6D-17, 3.4D-16, -1.3D-16, r^2= 2.4D-01 + 14 1.049545 1 Sb py 11 -0.618200 1 Sb py + 15 -0.517426 1 Sb pz 12 0.304773 1 Sb pz + 8 -0.180612 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.523069D+00 + MO Center= 1.1D-15, -3.4D-16, -3.5D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.156015 1 Sb py 11 -0.684462 1 Sb py - 8 -0.200458 1 Sb py 13 -0.150793 1 Sb px - - Vector 19 Occ=1.000000D+00 E=-1.372486D+00 - MO Center= 4.3D-16, -8.8D-17, -1.5D-16, r^2= 3.5D-01 + 13 1.143671 1 Sb px 10 -0.673642 1 Sb px + 7 -0.196810 1 Sb px 15 0.197675 1 Sb pz + 14 0.159590 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.750701D+00 + MO Center= -1.9D-18, 2.0D-17, -1.7D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.802000 1 Sb dxz 24 -0.663870 1 Sb dxz - 32 -0.338814 1 Sb dyz - - Vector 20 Occ=1.000000D+00 E=-1.372486D+00 - MO Center= 6.4D-17, -1.4D-16, -4.3D-18, r^2= 3.5D-01 + 32 1.759422 1 Sb dyz 26 -0.643442 1 Sb dyz + 29 -0.337528 1 Sb dxy 31 0.226480 1 Sb dyy + 28 -0.183043 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.750701D+00 + MO Center= 1.4D-16, -4.2D-16, 4.4D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.758454 1 Sb dxy 23 -0.647827 1 Sb dxy - 32 -0.489184 1 Sb dyz 30 -0.222491 1 Sb dxz - 26 0.180219 1 Sb dyz - - Vector 21 Occ=1.000000D+00 E=-1.372486D+00 - MO Center= 2.0D-16, 5.2D-17, 6.3D-16, r^2= 3.5D-01 + 30 1.576317 1 Sb dxz 24 -0.576479 1 Sb dxz + 28 -0.462829 1 Sb dxx 31 0.461867 1 Sb dyy + 29 0.206847 1 Sb dxy 22 0.169262 1 Sb dxx + 25 -0.168911 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.750701D+00 + MO Center= -4.6D-16, 5.0D-16, -4.1D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.739359 1 Sb dyz 26 -0.640793 1 Sb dyz - 29 0.520503 1 Sb dxy 30 0.288173 1 Sb dxz - 23 -0.191757 1 Sb dxy - - Vector 22 Occ=1.000000D+00 E=-1.372486D+00 - MO Center= -4.6D-16, 9.9D-17, 1.2D-16, r^2= 3.5D-01 + 30 0.828988 1 Sb dxz 31 -0.810667 1 Sb dyy + 28 0.661250 1 Sb dxx 32 0.489220 1 Sb dyz + 29 0.480866 1 Sb dxy 24 -0.303171 1 Sb dxz + 25 0.296471 1 Sb dyy 22 -0.241827 1 Sb dxx + 26 -0.178914 1 Sb dyz 23 -0.175859 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.750701D+00 + MO Center= -3.2D-16, 1.2D-16, -8.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.058918 1 Sb dyy 28 -0.591167 1 Sb dxx - 33 -0.467751 1 Sb dzz 25 -0.390113 1 Sb dyy - 22 0.217790 1 Sb dxx 27 0.172323 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.372486D+00 - MO Center= 7.6D-16, -5.1D-18, -2.7D-16, r^2= 3.5D-01 + 29 1.732781 1 Sb dxy 23 -0.633699 1 Sb dxy + 30 -0.433608 1 Sb dxz 31 0.220609 1 Sb dyy + 32 0.217785 1 Sb dyz 24 0.158576 1 Sb dxz + 28 -0.153094 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.750701D+00 + MO Center= -5.2D-16, -1.7D-17, -1.2D-15, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.952764 1 Sb dzz 28 0.881582 1 Sb dxx - 27 0.351005 1 Sb dzz 22 -0.324781 1 Sb dxx - - Vector 24 Occ=1.000000D+00 E=-4.829289D-01 - MO Center= -2.0D-15, 3.3D-15, 6.5D-16, r^2= 1.7D+00 + 33 1.049602 1 Sb dzz 28 -0.649638 1 Sb dxx + 31 -0.399964 1 Sb dyy 27 -0.383852 1 Sb dzz + 22 0.237581 1 Sb dxx 30 -0.151150 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-7.218858D-01 + MO Center= 2.3D-16, 2.8D-15, -1.7D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.687056 1 Sb s 4 0.499821 1 Sb s - 6 0.373004 1 Sb s 3 0.238640 1 Sb s - - Vector 25 Occ=1.000000D+00 E=-2.111363D-01 - MO Center= 2.2D-15, 5.4D-15, 4.4D-14, r^2= 2.7D+00 + 5 0.668241 1 Sb s 4 0.432142 1 Sb s + 6 0.407109 1 Sb s 3 0.225291 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.553704D-01 + MO Center= -7.3D-15, -7.9D-15, -2.4D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.803724 1 Sb pz 15 -0.401007 1 Sb pz - 16 -0.285287 1 Sb px 17 -0.261195 1 Sb py - 21 -0.223354 1 Sb pz 12 0.180938 1 Sb pz - - Vector 26 Occ=1.000000D+00 E=-2.111363D-01 - MO Center= 5.0D-15, -9.5D-16, -2.7D-15, r^2= 2.7D+00 + 17 0.917450 1 Sb py 14 -0.452874 1 Sb py + 20 -0.215210 1 Sb py 11 0.202949 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-3.553704D-01 + MO Center= -2.5D-15, 3.1D-15, 1.5D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.820530 1 Sb px 13 -0.409391 1 Sb px - 18 0.329423 1 Sb pz 19 -0.228024 1 Sb px - 10 0.184721 1 Sb px 15 -0.164361 1 Sb pz - - Vector 27 Occ=1.000000D+00 E=-2.111363D-01 - MO Center= -5.1D-15, 5.1D-15, -4.3D-15, r^2= 2.7D+00 + 16 0.801106 1 Sb px 18 -0.448061 1 Sb pz + 13 -0.395444 1 Sb px 15 0.221173 1 Sb pz + 19 -0.187919 1 Sb px 10 0.177213 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.553704D-01 + MO Center= 7.1D-15, 1.6D-15, 5.4D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.844728 1 Sb py 14 -0.421465 1 Sb py - 20 -0.234748 1 Sb py 16 -0.202303 1 Sb px - 18 0.202712 1 Sb pz 11 0.190169 1 Sb py - - Vector 28 Occ=0.000000D+00 E= 7.726103D-02 - MO Center= 7.1D-15, -4.5D-14, 8.7D-14, r^2= 6.2D+00 + 18 0.801650 1 Sb pz 16 0.450612 1 Sb px + 15 -0.395712 1 Sb pz 13 -0.222432 1 Sb px + 21 -0.188046 1 Sb pz 12 0.177333 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.971821D-01 + MO Center= 3.2D-14, 8.2D-14, 3.7D-16, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.925909 1 Sb s 5 -1.911713 1 Sb s - 34 -1.198860 1 Sb dxx 37 -1.198860 1 Sb dyy - 39 -1.198860 1 Sb dzz 28 -0.472344 1 Sb dxx - 31 -0.472344 1 Sb dyy 33 -0.472344 1 Sb dzz - 4 -0.394121 1 Sb s 3 -0.342758 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.125498D-01 - MO Center= 5.9D-15, 2.0D-14, -1.0D-13, r^2= 7.5D+00 + 6 5.118281 1 Sb s 5 -1.908668 1 Sb s + 34 -1.288449 1 Sb dxx 37 -1.288449 1 Sb dyy + 39 -1.288449 1 Sb dzz 28 -0.495807 1 Sb dxx + 31 -0.495807 1 Sb dyy 33 -0.495807 1 Sb dzz + 4 -0.396510 1 Sb s 3 -0.343845 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.180745D-01 + MO Center= -7.4D-15, -1.7D-14, 2.5D-14, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.097962 1 Sb py 17 0.973322 1 Sb py - 21 -0.781253 1 Sb pz 18 -0.692565 1 Sb pz - 14 -0.327891 1 Sb py 15 0.233310 1 Sb pz - - Vector 30 Occ=0.000000D+00 E= 1.125498D-01 - MO Center= -1.2D-14, -8.6D-15, 8.0D-15, r^2= 7.5D+00 + 21 1.135635 1 Sb pz 18 0.984591 1 Sb pz + 19 -0.653662 1 Sb px 16 -0.566722 1 Sb px + 20 0.338941 1 Sb py 15 -0.328116 1 Sb pz + 17 0.293860 1 Sb py 13 0.188861 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.180745D-01 + MO Center= 1.8D-14, -7.0D-14, 2.3D-14, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.071020 1 Sb pz 18 0.949438 1 Sb pz - 20 0.770361 1 Sb py 17 0.682911 1 Sb py - 15 -0.319845 1 Sb pz 19 0.276439 1 Sb px - 16 0.245058 1 Sb px 14 -0.230058 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.125498D-01 - MO Center= -8.5D-15, 5.0D-15, -2.5D-15, r^2= 7.5D+00 + 20 1.191533 1 Sb py 17 1.033055 1 Sb py + 21 -0.548027 1 Sb pz 18 -0.475137 1 Sb pz + 14 -0.344266 1 Sb py 19 -0.334269 1 Sb px + 16 -0.289810 1 Sb px 15 0.158340 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.180745D-01 + MO Center= -4.5D-14, -3.0D-14, -1.5D-14, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.318885 1 Sb px 16 1.169166 1 Sb px - 13 -0.393867 1 Sb px 21 -0.243967 1 Sb pz - 18 -0.216272 1 Sb pz 10 0.170400 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 1.939032D-01 - MO Center= -6.8D-16, 2.3D-15, -2.1D-15, r^2= 2.8D+00 + 19 1.137019 1 Sb px 16 0.985791 1 Sb px + 20 0.545150 1 Sb py 21 0.491753 1 Sb pz + 17 0.472643 1 Sb py 18 0.426348 1 Sb pz + 13 -0.328516 1 Sb px 14 -0.157509 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.320201D-01 + MO Center= 3.0D-15, 4.0D-14, -3.7D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.267558 1 Sb dyz 35 -0.928703 1 Sb dxy - 36 -0.890362 1 Sb dxz 32 -0.410751 1 Sb dyz - 29 0.300945 1 Sb dxy 30 0.288521 1 Sb dxz - - Vector 33 Occ=0.000000D+00 E= 1.939032D-01 - MO Center= -4.6D-15, -1.8D-14, -3.6D-15, r^2= 2.8D+00 + 37 1.036582 1 Sb dyy 39 -0.617018 1 Sb dzz + 34 -0.419564 1 Sb dxx 31 -0.330964 1 Sb dyy + 33 0.197004 1 Sb dzz + + Vector 33 Occ=0.000000D+00 E= 3.320201D-01 + MO Center= 1.6D-15, 2.1D-16, 1.8D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.473576 1 Sb dxy 38 1.042926 1 Sb dyz - 29 -0.477510 1 Sb dxy 32 -0.337959 1 Sb dyz - 23 0.160592 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 1.939032D-01 - MO Center= 7.5D-16, 9.2D-16, 2.3D-15, r^2= 2.8D+00 + 34 0.954706 1 Sb dxx 39 -0.840706 1 Sb dzz + 28 -0.304823 1 Sb dxx 33 0.268424 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 3.320201D-01 + MO Center= 1.2D-16, -4.0D-15, -3.8D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.570495 1 Sb dxz 38 0.753333 1 Sb dyz - 30 -0.508917 1 Sb dxz 35 -0.477458 1 Sb dxy - 32 -0.244117 1 Sb dyz 24 0.171154 1 Sb dxz - 29 0.154720 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 1.939032D-01 - MO Center= 9.3D-15, -2.6D-14, -1.8D-14, r^2= 2.8D+00 + 36 1.366914 1 Sb dxz 35 1.133317 1 Sb dxy + 30 -0.436434 1 Sb dxz 29 -0.361850 1 Sb dxy + 38 0.331110 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.320201D-01 + MO Center= 1.9D-15, -5.2D-16, 5.3D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.040248 1 Sb dxx 39 -0.582411 1 Sb dzz - 37 -0.457837 1 Sb dyy 28 -0.337091 1 Sb dxx - 33 0.188730 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 1.939032D-01 - MO Center= 9.3D-16, 5.2D-14, 2.4D-15, r^2= 2.8D+00 + 35 1.401061 1 Sb dxy 36 -1.134419 1 Sb dxz + 29 -0.447337 1 Sb dxy 30 0.362202 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 3.320201D-01 + MO Center= -1.2D-16, 6.2D-16, 4.8D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.936855 1 Sb dyy 39 -0.864921 1 Sb dzz - 31 -0.303587 1 Sb dyy 33 0.280277 1 Sb dzz - - Vector 37 Occ=0.000000D+00 E= 7.130025D-01 - MO Center= -5.6D-16, 4.3D-15, -4.6D-15, r^2= 4.1D+00 + 38 1.772073 1 Sb dyz 32 -0.565795 1 Sb dyz + 36 -0.327314 1 Sb dxz 26 0.188735 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 8.960530D-01 + MO Center= 7.5D-17, 2.8D-16, -3.4D-17, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.860123 1 Sb s 34 -2.621433 1 Sb dxx - 37 -2.621433 1 Sb dyy 39 -2.621433 1 Sb dzz - 28 -1.036329 1 Sb dxx 31 -1.036329 1 Sb dyy - 33 -1.036329 1 Sb dzz 5 0.724354 1 Sb s - 4 -0.488507 1 Sb s - - + 6 5.770975 1 Sb s 34 -2.628145 1 Sb dxx + 37 -2.628145 1 Sb dyy 39 -2.628145 1 Sb dzz + 28 -1.163281 1 Sb dxx 31 -1.163281 1 Sb dyy + 33 -1.163281 1 Sb dzz 5 0.923535 1 Sb s + 4 -0.721030 1 Sb s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 14 Occ=1.000000D+00 E=-1.962057D+01 - MO Center= -6.2D-16, -1.2D-16, -8.3D-17, r^2= 3.1D-02 + + Vector 14 Occ=1.000000D+00 E=-2.087978D+01 + MO Center= 1.5D-16, -7.6D-17, -7.7D-17, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.969871 1 Sb dxx 25 -0.662426 1 Sb dyy - 27 -0.307445 1 Sb dzz - - Vector 15 Occ=1.000000D+00 E=-5.287355D+00 - MO Center= -3.1D-16, -4.2D-16, -3.9D-16, r^2= 2.1D-01 + 24 -1.166442 1 Sb dxz 23 1.159424 1 Sb dxy + 25 -0.270705 1 Sb dyy 22 0.193042 1 Sb dxx + 26 -0.165910 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-6.126484D+00 + MO Center= 2.4D-16, -1.5D-16, -4.0D-16, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.184115 1 Sb s 3 0.696796 1 Sb s - 2 -0.263839 1 Sb s - - Vector 16 Occ=1.000000D+00 E=-3.824628D+00 - MO Center= 8.4D-17, 7.1D-17, 9.7D-17, r^2= 2.4D-01 + 4 1.172308 1 Sb s 3 0.698874 1 Sb s + 2 -0.259379 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.504764D+00 + MO Center= -9.4D-17, 7.5D-17, -1.0D-15, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.135187 1 Sb pz 12 -0.672020 1 Sb pz - 13 -0.274045 1 Sb px 9 -0.196809 1 Sb pz - 10 0.162232 1 Sb px - - Vector 17 Occ=1.000000D+00 E=-3.824628D+00 - MO Center= 5.7D-16, 2.0D-16, 1.0D-16, r^2= 2.4D-01 + 13 0.833968 1 Sb px 14 -0.819616 1 Sb py + 10 -0.491306 1 Sb px 11 0.482851 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.504764D+00 + MO Center= 6.4D-16, -1.8D-16, 1.3D-15, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.132313 1 Sb px 10 -0.670319 1 Sb px - 15 0.282332 1 Sb pz 7 -0.196311 1 Sb px - 12 -0.167138 1 Sb pz - - Vector 18 Occ=1.000000D+00 E=-3.824628D+00 - MO Center= 1.0D-16, -8.8D-17, -1.1D-16, r^2= 2.4D-01 + 15 1.095611 1 Sb pz 12 -0.645445 1 Sb pz + 13 0.334811 1 Sb px 14 0.244847 1 Sb py + 10 -0.197244 1 Sb px 9 -0.188592 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-4.504764D+00 + MO Center= -1.9D-16, 4.4D-16, 3.7D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.162995 1 Sb py 11 -0.688482 1 Sb py - 8 -0.201630 1 Sb py - - Vector 19 Occ=1.000000D+00 E=-1.361540D+00 - MO Center= -1.4D-16, -2.3D-16, -1.6D-16, r^2= 3.5D-01 + 14 0.800433 1 Sb py 13 0.751539 1 Sb px + 11 -0.471550 1 Sb py 10 -0.442746 1 Sb px + 15 -0.408546 1 Sb pz 12 0.240682 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.737094D+00 + MO Center= 2.2D-16, -2.1D-15, 8.7D-16, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.529982 1 Sb dxy 30 1.022040 1 Sb dxz - 23 -0.563457 1 Sb dxy 24 -0.376394 1 Sb dxz - - Vector 20 Occ=1.000000D+00 E=-1.361540D+00 - MO Center= -1.6D-17, 9.9D-17, -1.0D-16, r^2= 3.5D-01 + 32 1.085998 1 Sb dyz 31 -0.779427 1 Sb dyy + 33 0.639353 1 Sb dzz 26 -0.396980 1 Sb dyz + 30 -0.390051 1 Sb dxz 25 0.284915 1 Sb dyy + 27 -0.233711 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.737094D+00 + MO Center= 5.4D-16, 4.0D-16, 1.9D-16, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.526126 1 Sb dxz 29 -1.019672 1 Sb dxy - 24 -0.562037 1 Sb dxz 23 0.375522 1 Sb dxy - - Vector 21 Occ=1.000000D+00 E=-1.361540D+00 - MO Center= -2.3D-18, -6.9D-17, 5.9D-17, r^2= 3.5D-01 + 28 1.004351 1 Sb dxx 31 -0.590707 1 Sb dyy + 32 -0.514569 1 Sb dyz 33 -0.413645 1 Sb dzz + 22 -0.367135 1 Sb dxx 30 0.309856 1 Sb dxz + 25 0.215929 1 Sb dyy 26 0.188097 1 Sb dyz + 27 0.151205 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.737094D+00 + MO Center= -2.9D-16, 4.9D-16, 1.9D-16, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.839620 1 Sb dyz 26 -0.677490 1 Sb dyz - - Vector 22 Occ=1.000000D+00 E=-1.361540D+00 - MO Center= -1.8D-17, -1.1D-16, 3.1D-16, r^2= 3.5D-01 + 32 1.044378 1 Sb dyz 30 -0.832489 1 Sb dxz + 33 -0.733348 1 Sb dzz 31 0.404656 1 Sb dyy + 26 -0.381766 1 Sb dyz 28 0.328691 1 Sb dxx + 24 0.304311 1 Sb dxz 27 0.268071 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.737094D+00 + MO Center= -2.9D-16, -1.7D-16, -1.5D-16, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.053043 1 Sb dyy 33 -0.647232 1 Sb dzz - 28 -0.405812 1 Sb dxx 25 -0.387812 1 Sb dyy - 27 0.238361 1 Sb dzz - - Vector 23 Occ=1.000000D+00 E=-1.361540D+00 - MO Center= -1.6D-16, 3.1D-17, -7.3D-17, r^2= 3.5D-01 + 30 1.556682 1 Sb dxz 32 0.883747 1 Sb dyz + 24 -0.569036 1 Sb dxz 29 0.369051 1 Sb dxy + 26 -0.323048 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.737094D+00 + MO Center= -2.0D-16, 1.4D-16, 1.4D-17, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.983067 1 Sb dxx 33 -0.839094 1 Sb dzz - 22 -0.362041 1 Sb dxx 27 0.309019 1 Sb dzz - - Vector 24 Occ=1.000000D+00 E=-3.924467D-01 - MO Center= -2.5D-15, 3.5D-16, 2.5D-15, r^2= 1.7D+00 + 29 1.801947 1 Sb dxy 23 -0.658691 1 Sb dxy + 32 -0.323684 1 Sb dyz 30 -0.237135 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-5.110010D-01 + MO Center= 3.1D-15, -1.6D-15, 1.6D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.653879 1 Sb s 4 0.551108 1 Sb s - 6 0.472059 1 Sb s 3 0.240703 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-1.256510D-01 - MO Center= 7.7D-15, -1.4D-15, -5.8D-15, r^2= 3.0D+00 + 5 0.604620 1 Sb s 6 0.566302 1 Sb s + 4 0.481979 1 Sb s 3 0.222261 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-2.653328D-02 + MO Center= 1.4D-16, 1.7D-16, 6.8D-15, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.788965 1 Sb pz 15 -0.403293 1 Sb pz - 21 -0.314408 1 Sb pz 16 -0.207930 1 Sb px - 12 0.182198 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-1.256510D-01 - MO Center= -1.7D-15, -2.9D-15, 3.3D-15, r^2= 3.0D+00 + 19 0.500058 1 Sb px 20 -0.458516 1 Sb py + 16 -0.325920 1 Sb px 17 0.298844 1 Sb py + 13 0.209456 1 Sb px 14 -0.192055 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-2.653328D-02 + MO Center= 3.0D-15, 1.3D-15, -2.8D-15, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.698232 1 Sb px 17 -0.406104 1 Sb py - 13 -0.356914 1 Sb px 19 -0.278250 1 Sb px - 14 0.207587 1 Sb py 10 0.161245 1 Sb px - 20 0.161835 1 Sb py - - Vector 27 Occ=0.000000D+00 E=-1.256510D-01 - MO Center= 4.3D-16, 4.9D-15, 4.8D-15, r^2= 3.0D+00 + 21 0.676542 1 Sb pz 18 -0.440946 1 Sb pz + 15 0.283379 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-2.653328D-02 + MO Center= 4.6D-15, 8.0D-15, 8.5D-15, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.707658 1 Sb py 16 0.376474 1 Sb px - 14 -0.361732 1 Sb py 20 -0.282007 1 Sb py - 13 -0.192441 1 Sb px 18 0.173156 1 Sb pz - 11 0.163422 1 Sb py 19 -0.150028 1 Sb px - - Vector 28 Occ=0.000000D+00 E= 1.189639D-01 - MO Center= -1.7D-13, 6.4D-14, 1.5D-13, r^2= 6.2D+00 + 20 0.497662 1 Sb py 19 0.463022 1 Sb px + 17 -0.324358 1 Sb py 16 -0.301781 1 Sb px + 14 0.208452 1 Sb py 13 0.193943 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.725584D-01 + MO Center= 1.3D-14, 1.8D-14, -5.6D-16, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.966786 1 Sb s 5 -1.899841 1 Sb s - 34 -1.220104 1 Sb dxx 37 -1.220104 1 Sb dyy - 39 -1.220104 1 Sb dzz 28 -0.493485 1 Sb dxx - 31 -0.493485 1 Sb dyy 33 -0.493485 1 Sb dzz - 4 -0.426911 1 Sb s 3 -0.346402 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.600064D-01 - MO Center= 1.2D-13, -3.4D-14, -1.7D-13, r^2= 7.3D+00 + 6 5.491895 1 Sb s 5 -1.836833 1 Sb s + 34 -1.468503 1 Sb dxx 37 -1.468503 1 Sb dyy + 39 -1.468503 1 Sb dzz 28 -0.596269 1 Sb dxx + 31 -0.596269 1 Sb dyy 33 -0.596269 1 Sb dzz + 4 -0.498629 1 Sb s 3 -0.351014 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.296813D-01 + MO Center= 8.7D-15, -4.0D-15, 3.8D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.070152 1 Sb pz 18 1.001286 1 Sb pz - 19 -0.763860 1 Sb px 16 -0.714705 1 Sb px - 15 -0.343595 1 Sb pz 13 0.245253 1 Sb px - 20 0.207105 1 Sb py 17 0.193777 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.600064D-01 - MO Center= 3.2D-15, -4.5D-14, 9.4D-15, r^2= 7.3D+00 + 18 1.317327 1 Sb pz 21 1.100408 1 Sb pz + 15 -0.487759 1 Sb pz 16 0.440322 1 Sb px + 19 0.367816 1 Sb px 17 -0.311201 1 Sb py + 20 -0.259956 1 Sb py 12 0.212291 1 Sb pz + 13 -0.163036 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.296813D-01 + MO Center= -6.0D-15, -2.4D-14, -4.3D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.289679 1 Sb py 17 1.206687 1 Sb py - 14 -0.414079 1 Sb py 21 -0.315793 1 Sb pz - 18 -0.295471 1 Sb pz 11 0.179503 1 Sb py - - Vector 31 Occ=0.000000D+00 E= 1.600064D-01 - MO Center= 3.2D-14, 6.7D-15, 1.9D-14, r^2= 7.3D+00 + 17 1.367360 1 Sb py 20 1.142202 1 Sb py + 14 -0.506285 1 Sb py 16 0.334318 1 Sb px + 19 0.279267 1 Sb px 11 0.220354 1 Sb py + 18 0.211273 1 Sb pz 21 0.176483 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.296813D-01 + MO Center= -1.5D-14, 1.6D-16, 1.9D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.086055 1 Sb px 16 1.016166 1 Sb px - 21 0.725706 1 Sb pz 18 0.679007 1 Sb pz - 13 -0.348701 1 Sb px 20 0.255803 1 Sb py - 17 0.239342 1 Sb py 15 -0.233003 1 Sb pz - 10 0.151162 1 Sb px - - Vector 32 Occ=0.000000D+00 E= 2.709180D-01 - MO Center= -9.4D-16, -1.2D-15, -4.1D-15, r^2= 2.8D+00 + 16 1.311651 1 Sb px 19 1.095666 1 Sb px + 18 -0.496078 1 Sb pz 13 -0.485657 1 Sb px + 21 -0.414391 1 Sb pz 17 -0.244047 1 Sb py + 10 0.211376 1 Sb px 20 -0.203861 1 Sb py + 15 0.183680 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 4.159954D-01 + MO Center= -8.3D-15, 1.4D-14, -2.5D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.749484 1 Sb dyz 32 -0.550663 1 Sb dyz - 35 0.442264 1 Sb dxy 26 0.184645 1 Sb dyz - - Vector 33 Occ=0.000000D+00 E= 2.709180D-01 - MO Center= -2.7D-15, 3.6D-15, 1.4D-15, r^2= 2.8D+00 + 36 1.524454 1 Sb dxz 35 -0.872309 1 Sb dxy + 30 -0.464690 1 Sb dxz 38 -0.422355 1 Sb dyz + 29 0.265900 1 Sb dxy 24 0.154232 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 4.159954D-01 + MO Center= -7.0D-15, -7.1D-15, -3.9D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.461722 1 Sb dxy 36 1.010879 1 Sb dxz - 29 -0.460088 1 Sb dxy 38 -0.322698 1 Sb dyz - 30 -0.318182 1 Sb dxz 23 0.154274 1 Sb dxy - - Vector 34 Occ=0.000000D+00 E= 2.709180D-01 - MO Center= -6.9D-15, -2.0D-15, 2.3D-15, r^2= 2.8D+00 + 35 1.570731 1 Sb dxy 36 0.891886 1 Sb dxz + 29 -0.478796 1 Sb dxy 30 -0.271868 1 Sb dxz + 23 0.158914 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 4.159954D-01 + MO Center= 5.4D-16, -1.1D-15, -6.4D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.494777 1 Sb dxz 35 -0.964605 1 Sb dxy - 30 -0.470492 1 Sb dxz 38 0.313111 1 Sb dyz - 29 0.303616 1 Sb dxy 24 0.157763 1 Sb dxz - - Vector 35 Occ=0.000000D+00 E= 2.709180D-01 - MO Center= 7.0D-17, 7.0D-15, -5.8D-15, r^2= 2.8D+00 + 38 1.756210 1 Sb dyz 32 -0.535335 1 Sb dyz + 36 0.379283 1 Sb dxz 35 -0.187485 1 Sb dxy + 26 0.177680 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 4.159954D-01 + MO Center= 1.2D-15, -1.6D-16, 1.0D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.909989 1 Sb dyy 39 -0.896149 1 Sb dzz - 31 -0.286426 1 Sb dyy 33 0.282069 1 Sb dzz - - Vector 36 Occ=0.000000D+00 E= 2.709180D-01 - MO Center= 1.3D-14, 2.8D-15, 3.2D-15, r^2= 2.8D+00 + 34 1.002131 1 Sb dxx 39 -0.751298 1 Sb dzz + 28 -0.305473 1 Sb dxx 37 -0.250833 1 Sb dyy + 33 0.229014 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 4.159954D-01 + MO Center= -1.9D-17, -2.9D-15, 1.1D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.042786 1 Sb dxx 39 -0.533408 1 Sb dzz - 37 -0.509379 1 Sb dyy 28 -0.328225 1 Sb dxx - 33 0.167894 1 Sb dzz 31 0.160331 1 Sb dyy - - Vector 37 Occ=0.000000D+00 E= 7.640310D-01 - MO Center= 9.4D-15, -2.9D-15, -9.9D-15, r^2= 4.1D+00 + 37 1.012345 1 Sb dyy 39 -0.723399 1 Sb dzz + 31 -0.308587 1 Sb dyy 34 -0.288946 1 Sb dxx + 33 0.220509 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 8.954711D-01 + MO Center= 4.0D-16, -4.1D-16, -4.4D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.816147 1 Sb s 34 -2.609436 1 Sb dxx - 37 -2.609436 1 Sb dyy 39 -2.609436 1 Sb dzz - 28 -1.019749 1 Sb dxx 31 -1.019749 1 Sb dyy - 33 -1.019749 1 Sb dzz 5 0.714654 1 Sb s - 4 -0.469524 1 Sb s + 6 5.437646 1 Sb s 34 -2.551071 1 Sb dxx + 37 -2.551071 1 Sb dyy 39 -2.551071 1 Sb dzz + 28 -1.165717 1 Sb dxx 31 -1.165717 1 Sb dyy + 33 -1.165717 1 Sb dzz 5 1.072491 1 Sb s + 4 -0.763832 1 Sb s + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 7 9 10 + overlap 1.000 1.000 0.883 0.858 0.798 1.000 0.792 0.793 0.894 0.867 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 14 13 11 15 17 18 18 21 22 + overlap 0.696 0.717 0.632 0.952 1.000 0.852 0.735 0.660 0.586 0.756 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 23 21 24 25 25 26 28 31 30 + overlap 0.643 0.932 0.629 1.000 0.663 0.598 0.821 0.998 0.730 0.680 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 36 35 33 32 34 37 38 39 + overlap 0.597 0.991 0.991 0.917 0.890 0.923 0.998 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7517 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 5.00E-4 1.00E-3 3.11E-4 3.14E-4 3.17E-4 5.28E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:xcrho 48 61 84 0.18 0.18 0.19 0.18 0.18 0.19 2.22E-3 0.0 0.0 0.0 +dft:tabcd 48 61 84 0.24 0.25 0.26 0.24 0.25 0.25 3.02E-3 0.0 0.0 0.0 +dft:ebf 48 61 84 6.30E-2 6.62E-2 7.20E-2 6.19E-2 6.39E-2 6.79E-2 8.08E-4 0.0 0.0 0.0 +dft:excf 48 61 84 1.90E-2 2.02E-2 2.20E-2 2.13E-2 2.28E-2 2.45E-2 2.92E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 3.33E-3 3.33E-3 3.33E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.67E-5 5.07E-5 5.58E-5 9.30E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.75E-3 3.00E-3 1.94E-3 1.94E-3 1.95E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.50E-3 6.00E-3 6.15E-3 6.15E-3 6.15E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 8.00E-3 8.75E-3 1.00E-2 5.70E-3 5.82E-3 5.87E-3 6.45E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 9.75E-3 1.30E-2 1.28E-2 1.28E-2 1.28E-2 1.28E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 1.4s wall: 1.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 T T F F F 1.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + PKZB99 metaGGA Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 78.8 + Time prior to 1st pass: 78.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.3825111078 -6.32D+03 1.17D-02 1.71D-02 79.0 + 4.32D-03 6.22D-03 + d= 0,ls=0.0,diis 2 -6315.3999449497 -1.74D-02 3.13D-03 1.99D-03 79.2 + 1.04D-03 4.54D-04 + d= 0,ls=0.0,diis 3 -6315.4012009889 -1.26D-03 1.51D-03 1.43D-04 79.5 + 6.49D-04 3.42D-05 + d= 0,ls=0.0,diis 4 -6315.4013760080 -1.75D-04 2.24D-04 2.04D-06 79.7 + 3.32D-04 4.83D-06 + d= 0,ls=0.0,diis 5 -6315.4013829473 -6.94D-06 3.41D-05 7.33D-08 80.0 + 9.66D-05 2.50D-07 + d= 0,ls=0.0,diis 6 -6315.4013832345 -2.87D-07 1.33D-06 4.86D-10 80.2 + 1.76D-06 1.12D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.401383234517 + One electron energy = -8693.351091282975 + Coulomb energy = 2544.320509345840 + Exchange-Corr. energy = -166.370801297382 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000055957 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.088017D+01 + MO Center= -1.4D-17, 4.4D-17, 3.4D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 -0.873028 1 Sb dzz 25 0.843755 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-6.134018D+00 + MO Center= 1.4D-15, -2.9D-16, 8.4D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.184549 1 Sb s 3 0.701482 1 Sb s + 2 -0.259700 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.516591D+00 + MO Center= -1.3D-15, -1.1D-15, -1.4D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.070214 1 Sb pz 12 -0.630772 1 Sb pz + 14 0.373535 1 Sb py 13 0.294655 1 Sb px + 11 -0.220157 1 Sb py 9 -0.184367 1 Sb pz + 10 -0.173666 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-4.516591D+00 + MO Center= 1.2D-15, -5.9D-16, -1.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.000005 1 Sb py 11 -0.589392 1 Sb py + 13 -0.579475 1 Sb px 10 0.341536 1 Sb px + 15 -0.189487 1 Sb pz 8 -0.172272 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.516591D+00 + MO Center= -6.4D-16, -1.5D-15, -4.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.974215 1 Sb px 10 -0.574191 1 Sb px + 14 0.481839 1 Sb py 15 -0.436399 1 Sb pz + 11 -0.283990 1 Sb py 12 0.257209 1 Sb pz + 7 -0.167829 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.748047D+00 + MO Center= -3.6D-16, 3.6D-16, 3.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.042580 1 Sb dyy 33 -0.632126 1 Sb dzz + 28 -0.410454 1 Sb dxx 25 -0.381496 1 Sb dyy + 27 0.231304 1 Sb dzz 29 0.203861 1 Sb dxy + 30 0.184706 1 Sb dxz 22 0.150191 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.748047D+00 + MO Center= -5.0D-16, 6.8D-16, 5.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.466122 1 Sb dxy 30 0.957266 1 Sb dxz + 23 -0.536476 1 Sb dxy 24 -0.350278 1 Sb dxz + 33 0.323288 1 Sb dzz 28 -0.209478 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.748047D+00 + MO Center= -1.1D-17, -6.3D-17, -5.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.936963 1 Sb dxx 33 -0.780280 1 Sb dzz + 29 0.582561 1 Sb dxy 22 -0.342849 1 Sb dxx + 27 0.285516 1 Sb dzz 23 -0.213168 1 Sb dxy + 32 0.165405 1 Sb dyz 31 -0.156683 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.748047D+00 + MO Center= -8.2D-16, 2.3D-16, -4.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.558852 1 Sb dxz 29 -0.926591 1 Sb dxy + 24 -0.570407 1 Sb dxz 23 0.339053 1 Sb dxy + 28 0.169247 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.748047D+00 + MO Center= -1.2D-16, 8.3D-16, -8.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.829641 1 Sb dyz 26 -0.669493 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-7.253041D-01 + MO Center= 3.4D-15, 1.7D-15, -3.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.667938 1 Sb s 4 0.424679 1 Sb s + 6 0.422226 1 Sb s 3 0.224969 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.598697D-01 + MO Center= -4.2D-15, -1.7D-15, 1.3D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.914514 1 Sb pz 15 -0.452569 1 Sb pz + 21 -0.219738 1 Sb pz 12 0.203009 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.598697D-01 + MO Center= -1.5D-15, 1.8D-16, -9.6D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.884427 1 Sb px 13 -0.437680 1 Sb px + 17 -0.236729 1 Sb py 19 -0.212509 1 Sb px + 10 0.196330 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.598697D-01 + MO Center= 3.8D-16, 1.4D-15, 5.3D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.883666 1 Sb py 14 -0.437303 1 Sb py + 16 0.238332 1 Sb px 20 -0.212326 1 Sb py + 11 0.196161 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.803429D-01 + MO Center= -6.6D-13, -2.7D-13, 6.0D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.175936 1 Sb s 5 -1.901846 1 Sb s + 34 -1.315060 1 Sb dxx 37 -1.315060 1 Sb dyy + 39 -1.315060 1 Sb dzz 28 -0.505982 1 Sb dxx + 31 -0.505982 1 Sb dyy 33 -0.505982 1 Sb dzz + 4 -0.402002 1 Sb s 3 -0.344443 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.158114D-01 + MO Center= -4.0D-14, 2.0D-13, -5.5D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.268233 1 Sb pz 18 1.102886 1 Sb pz + 20 -0.457066 1 Sb py 17 -0.397475 1 Sb py + 15 -0.368332 1 Sb pz 12 0.158298 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.158114D-01 + MO Center= 2.4D-14, -9.8D-14, -3.9D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.230277 1 Sb py 17 1.069878 1 Sb py + 21 0.470649 1 Sb pz 18 0.409287 1 Sb pz + 14 -0.357309 1 Sb py 19 -0.307958 1 Sb px + 16 -0.267808 1 Sb px 11 0.153561 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.158114D-01 + MO Center= 6.7D-13, 1.6D-13, 2.0D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.312435 1 Sb px 16 1.141325 1 Sb px + 13 -0.381170 1 Sb px 20 0.327780 1 Sb py + 17 0.285045 1 Sb py 10 0.163815 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.273016D-01 + MO Center= -3.6D-15, 1.9D-15, -1.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.758283 1 Sb dxz 30 -0.563058 1 Sb dxz + 38 -0.357071 1 Sb dyz 24 0.187970 1 Sb dxz + 35 -0.174632 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 3.273016D-01 + MO Center= 3.6D-16, 2.3D-15, 8.5D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.632255 1 Sb dxy 38 0.710270 1 Sb dyz + 29 -0.522700 1 Sb dxy 36 0.305866 1 Sb dxz + 32 -0.227451 1 Sb dyz 23 0.174497 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 3.273016D-01 + MO Center= -2.4D-15, 3.3D-15, 3.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.621702 1 Sb dyz 35 -0.753407 1 Sb dxy + 32 -0.519321 1 Sb dyz 36 0.254466 1 Sb dxz + 29 0.241265 1 Sb dxy 26 0.173369 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.273016D-01 + MO Center= 3.6D-16, -3.6D-15, 3.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.999923 1 Sb dyy 39 -0.754142 1 Sb dzz + 31 -0.320207 1 Sb dyy 34 -0.245781 1 Sb dxx + 33 0.241500 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 3.273016D-01 + MO Center= 4.9D-15, 1.6D-15, -4.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.011602 1 Sb dxx 39 -0.720137 1 Sb dzz + 28 -0.323947 1 Sb dxx 37 -0.291465 1 Sb dyy + 33 0.230611 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 8.970951D-01 + MO Center= 4.4D-15, 1.5D-15, -6.4D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.706819 1 Sb s 34 -2.608194 1 Sb dxx + 37 -2.608194 1 Sb dyy 39 -2.608194 1 Sb dzz + 28 -1.140041 1 Sb dxx 31 -1.140041 1 Sb dyy + 33 -1.140041 1 Sb dzz 5 0.928029 1 Sb s + 4 -0.685070 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.087672D+01 + MO Center= -1.5D-16, -2.0D-16, 6.0D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.189102 1 Sb dyz 23 -0.878862 1 Sb dxy + 25 0.438623 1 Sb dyy 27 -0.399510 1 Sb dzz + 24 -0.267587 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-6.118605D+00 + MO Center= 6.3D-16, -6.2D-17, 2.4D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.169955 1 Sb s 3 0.700118 1 Sb s + 2 -0.259379 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.498537D+00 + MO Center= -2.0D-16, 8.2D-17, 1.7D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.112912 1 Sb pz 12 -0.656065 1 Sb pz + 13 0.329325 1 Sb px 10 -0.194138 1 Sb px + 9 -0.191781 1 Sb pz 14 -0.155938 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.498537D+00 + MO Center= 3.4D-16, -5.4D-16, 1.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.997952 1 Sb py 13 0.611350 1 Sb px + 11 -0.588296 1 Sb py 10 -0.360392 1 Sb px + 8 -0.171971 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.498537D+00 + MO Center= -4.4D-16, 7.9D-16, -5.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.942943 1 Sb px 14 -0.592553 1 Sb py + 10 -0.555868 1 Sb px 15 -0.362055 1 Sb pz + 11 0.349312 1 Sb py 12 0.213433 1 Sb pz + 7 -0.162491 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.734963D+00 + MO Center= -6.0D-16, -1.2D-15, -2.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.034515 1 Sb dyy 33 -0.744010 1 Sb dzz + 25 -0.378374 1 Sb dyy 28 -0.290505 1 Sb dxx + 27 0.272122 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.734963D+00 + MO Center= 1.2D-15, 3.9D-17, -8.6D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.023109 1 Sb dxx 33 -0.762998 1 Sb dzz + 22 -0.374202 1 Sb dxx 27 0.279067 1 Sb dzz + 31 -0.260110 1 Sb dyy 32 0.156936 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.734963D+00 + MO Center= -1.2D-16, 5.9D-18, -4.4D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.468967 1 Sb dxy 30 1.101964 1 Sb dxz + 23 -0.537274 1 Sb dxy 24 -0.403043 1 Sb dxz + 32 0.213839 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.734963D+00 + MO Center= -2.8D-16, 2.4D-17, -3.9D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.276408 1 Sb dyz 30 -1.148123 1 Sb dxz + 29 0.675040 1 Sb dxy 26 -0.466846 1 Sb dyz + 24 0.419926 1 Sb dxz 23 -0.246896 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.734963D+00 + MO Center= -6.8D-17, -1.5D-17, 2.8D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.310799 1 Sb dyz 30 0.940286 1 Sb dxz + 29 -0.896741 1 Sb dxy 26 -0.479424 1 Sb dyz + 24 -0.343909 1 Sb dxz 23 0.327983 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-5.170484D-01 + MO Center= 1.6D-16, 1.3D-15, -6.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.636656 1 Sb s 4 0.487193 1 Sb s + 6 0.480424 1 Sb s 3 0.228705 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.065566D-02 + MO Center= 6.9D-15, 1.1D-14, 1.1D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.447481 1 Sb px 19 -0.410521 1 Sb px + 17 0.359417 1 Sb py 20 -0.329731 1 Sb py + 13 -0.256289 1 Sb px 14 -0.205851 1 Sb py + 18 -0.164453 1 Sb pz 21 0.150870 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.065566D-02 + MO Center= 1.3D-14, -8.0D-15, -2.7D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.474208 1 Sb py 20 -0.435040 1 Sb py + 16 -0.356774 1 Sb px 19 0.327306 1 Sb px + 14 -0.271596 1 Sb py 13 0.204338 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.065566D-02 + MO Center= 3.4D-15, 7.5D-15, -3.3D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.570190 1 Sb pz 21 -0.523094 1 Sb pz + 15 -0.326568 1 Sb pz 16 0.170110 1 Sb px + 19 -0.156060 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 2.075086D-01 + MO Center= -1.7D-14, 4.1D-14, -4.6D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.317890 1 Sb s 5 -1.874973 1 Sb s + 34 -1.381802 1 Sb dxx 37 -1.381802 1 Sb dyy + 39 -1.381802 1 Sb dzz 28 -0.541045 1 Sb dxx + 31 -0.541045 1 Sb dyy 33 -0.541045 1 Sb dzz + 4 -0.433532 1 Sb s 3 -0.345898 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.695242D-01 + MO Center= -4.1D-15, -7.6D-15, 5.2D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.348419 1 Sb pz 21 1.239825 1 Sb pz + 15 -0.486863 1 Sb pz 12 0.211425 1 Sb pz + 17 -0.195712 1 Sb py 20 -0.179951 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 2.695242D-01 + MO Center= -3.4D-15, -3.4D-14, -5.0D-15, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.343839 1 Sb py 20 1.235614 1 Sb py + 14 -0.485209 1 Sb py 11 0.210707 1 Sb py + 18 0.205469 1 Sb pz 21 0.188922 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.695242D-01 + MO Center= 2.4D-14, -2.4D-15, 1.6D-15, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.355603 1 Sb px 19 1.246431 1 Sb px + 13 -0.489457 1 Sb px 10 0.212551 1 Sb px + 17 -0.150970 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 4.214200D-01 + MO Center= -1.9D-14, -5.2D-15, -9.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.537963 1 Sb dxy 38 0.814896 1 Sb dyz + 36 0.483603 1 Sb dxz 29 -0.470868 1 Sb dxy + 32 -0.249491 1 Sb dyz 23 0.156428 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 4.214200D-01 + MO Center= -1.9D-15, -1.5D-15, 4.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.440965 1 Sb dxz 35 -0.828155 1 Sb dxy + 38 0.707842 1 Sb dyz 30 -0.441170 1 Sb dxz + 29 0.253551 1 Sb dxy 32 -0.216715 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 4.214200D-01 + MO Center= -1.0D-15, -5.2D-16, 6.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.448504 1 Sb dyz 36 -0.976222 1 Sb dxz + 35 -0.460530 1 Sb dxy 32 -0.443478 1 Sb dyz + 30 0.298883 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 4.214200D-01 + MO Center= -4.4D-16, -4.3D-16, 5.9D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.996932 1 Sb dxx 37 -0.763813 1 Sb dyy + 28 -0.305224 1 Sb dxx 31 0.233851 1 Sb dyy + 39 -0.233119 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 4.214200D-01 + MO Center= -7.7D-16, -1.0D-15, 6.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.016567 1 Sb dzz 37 -0.710170 1 Sb dyy + 33 -0.311235 1 Sb dzz 34 -0.306397 1 Sb dxx + 31 0.217428 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 9.278135D-01 + MO Center= 8.8D-16, 2.8D-17, 1.0D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.577506 1 Sb s 34 -2.578391 1 Sb dxx + 37 -2.578391 1 Sb dyy 39 -2.578391 1 Sb dzz + 28 -1.135998 1 Sb dxx 31 -1.135998 1 Sb dyy + 33 -1.135998 1 Sb dzz 5 0.975206 1 Sb s + 4 -0.695031 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 3 5 6 7 8 9 10 + overlap 1.000 1.000 0.653 0.755 0.812 1.000 0.879 0.860 0.977 0.933 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 13 11 12 15 16 18 17 19 21 + overlap 0.876 0.964 0.969 0.874 1.000 0.897 0.780 0.798 0.981 0.946 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 23 22 24 27 26 25 28 29 30 + overlap 0.944 0.704 0.721 1.000 0.926 0.762 0.739 1.000 0.937 0.895 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 33 32 34 36 35 37 38 39 + overlap 0.907 0.743 0.992 0.750 0.859 0.857 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.03E-4 3.05E-4 3.07E-4 5.11E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.24 0.0 0.0 0.0 +dft:xcrho 48 63 96 0.39 0.40 0.41 0.39 0.40 0.41 4.25E-3 0.0 0.0 0.0 +dft:tabcd 47 62 94 0.24 0.25 0.26 0.25 0.26 0.26 2.80E-3 0.0 0.0 0.0 +dft:ebf 48 63 96 6.00E-2 6.37E-2 6.80E-2 6.11E-2 6.42E-2 6.73E-2 7.01E-4 0.0 0.0 0.0 +dft:excf 47 62 94 7.90E-2 8.12E-2 8.60E-2 7.62E-2 8.12E-2 8.48E-2 9.02E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 3.33E-3 3.33E-3 3.33E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.84E-5 4.98E-5 5.22E-5 8.70E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.92E-3 1.92E-3 1.92E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 6.14E-3 6.14E-3 6.15E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.24 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.75E-3 5.00E-3 5.68E-3 5.79E-3 5.83E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 9.75E-3 1.20E-2 1.27E-2 1.27E-2 1.27E-2 1.27E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.7 1.7 1.7 1.7 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 8.00D-05s + + + Task times cpu: 1.6s wall: 1.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + TPSS03 metaGGA Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 80.4 + Time prior to 1st pass: 80.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.3675900468 -6.32D+03 1.19D-02 1.79D-02 80.7 + 3.65D-03 6.42D-03 + d= 0,ls=0.0,diis 2 -6315.3856444720 -1.81D-02 3.24D-03 2.07D-03 80.9 + 1.23D-03 5.72D-04 + d= 0,ls=0.0,diis 3 -6315.3870575107 -1.41D-03 1.61D-03 1.53D-04 81.1 + 6.71D-04 4.62D-05 + d= 0,ls=0.0,diis 4 -6315.3872532960 -1.96D-04 2.04D-04 1.76D-06 81.4 + 2.36D-04 3.41D-06 + d= 0,ls=0.0,diis 5 -6315.3872579609 -4.66D-06 2.34D-05 4.85D-08 81.6 + 5.65D-05 1.18D-07 + d= 0,ls=0.0,diis 6 -6315.3872580831 -1.22D-07 1.24D-06 4.15D-10 81.8 + 1.95D-06 8.12D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.387258083131 + One electron energy = -8693.335664115595 + Coulomb energy = 2544.305813419763 + Exchange-Corr. energy = -166.357407387299 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000053974 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.088026D+01 + MO Center= -3.5D-16, 4.7D-17, -2.7D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.956274 1 Sb dzz 22 -0.698449 1 Sb dxx + 25 -0.257826 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-6.134018D+00 + MO Center= -7.1D-16, 1.2D-14, 2.4D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.184183 1 Sb s 3 0.701431 1 Sb s + 2 -0.259701 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.516886D+00 + MO Center= -5.4D-16, 3.9D-15, -1.4D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.094369 1 Sb pz 12 -0.645014 1 Sb pz + 13 0.414411 1 Sb px 10 -0.244251 1 Sb px + 9 -0.188531 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.516886D+00 + MO Center= 4.8D-15, -1.6D-15, -1.1D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.881810 1 Sb py 13 -0.732750 1 Sb px + 11 -0.519733 1 Sb py 10 0.431878 1 Sb px + 15 0.239047 1 Sb pz 8 -0.151912 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.516886D+00 + MO Center= -5.2D-15, 4.9D-16, 2.8D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.814245 1 Sb px 14 0.769280 1 Sb py + 10 -0.479911 1 Sb px 11 -0.453409 1 Sb py + 15 -0.341858 1 Sb pz 12 0.201489 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.748964D+00 + MO Center= 7.2D-16, -3.9D-15, 8.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.506798 1 Sb dxy 23 -0.551362 1 Sb dxy + 28 -0.542104 1 Sb dxx 32 -0.441166 1 Sb dyz + 31 0.359880 1 Sb dyy 22 0.198365 1 Sb dxx + 33 0.182224 1 Sb dzz 26 0.161430 1 Sb dyz + + Vector 20 Occ=1.000000D+00 E=-1.748964D+00 + MO Center= -3.3D-16, -3.3D-15, 5.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.003393 1 Sb dxy 28 0.833978 1 Sb dxx + 31 -0.669159 1 Sb dyy 23 -0.367158 1 Sb dxy + 22 -0.305167 1 Sb dxx 25 0.244856 1 Sb dyy + 32 0.174028 1 Sb dyz 33 -0.164819 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.748964D+00 + MO Center= 8.2D-17, -3.8D-15, -1.2D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.778169 1 Sb dyz 26 -0.650662 1 Sb dyz + 29 0.273081 1 Sb dxy 28 -0.223629 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.748964D+00 + MO Center= -5.0D-16, -3.0D-15, 5.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.028901 1 Sb dzz 31 -0.728522 1 Sb dyy + 27 -0.376492 1 Sb dzz 28 -0.300379 1 Sb dxx + 25 0.266578 1 Sb dyy + + Vector 23 Occ=1.000000D+00 E=-1.748964D+00 + MO Center= 1.2D-15, -3.3D-17, -6.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.832555 1 Sb dxz 24 -0.670562 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-7.277657D-01 + MO Center= -3.9D-15, -1.4D-14, 3.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.669486 1 Sb s 4 0.424535 1 Sb s + 6 0.419870 1 Sb s 3 0.225188 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.614519D-01 + MO Center= 6.1D-15, -6.5D-14, 1.9D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.880674 1 Sb py 14 -0.435340 1 Sb py + 18 -0.264354 1 Sb pz 20 -0.207043 1 Sb py + 11 0.195268 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-3.614519D-01 + MO Center= -2.3D-15, -3.2D-14, -1.1D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.823652 1 Sb pz 15 -0.407153 1 Sb pz + 16 -0.331710 1 Sb px 17 0.239664 1 Sb py + 21 -0.193637 1 Sb pz 12 0.182625 1 Sb pz + 13 0.163973 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.614519D-01 + MO Center= 8.0D-16, -3.0D-14, -2.1D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.857576 1 Sb px 13 -0.423923 1 Sb px + 18 0.312390 1 Sb pz 19 -0.201613 1 Sb px + 10 0.190147 1 Sb px 15 -0.154423 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.826002D-01 + MO Center= 4.4D-13, -9.4D-12, 3.6D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.178909 1 Sb s 5 -1.898444 1 Sb s + 34 -1.316578 1 Sb dxx 37 -1.316578 1 Sb dyy + 39 -1.316578 1 Sb dzz 28 -0.509574 1 Sb dxx + 31 -0.509574 1 Sb dyy 33 -0.509574 1 Sb dzz + 4 -0.407822 1 Sb s 3 -0.344773 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.169626D-01 + MO Center= -5.7D-15, 2.4D-14, -7.9D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.351869 1 Sb pz 18 1.172393 1 Sb pz + 15 -0.391129 1 Sb pz 12 0.168074 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.169626D-01 + MO Center= -5.6D-13, 8.6D-14, 2.0D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.351740 1 Sb px 16 1.172280 1 Sb px + 13 -0.391092 1 Sb px 10 0.168058 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.169626D-01 + MO Center= 1.4D-13, 9.2D-12, 2.0D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.353249 1 Sb py 17 1.173589 1 Sb py + 14 -0.391529 1 Sb py 11 0.168245 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.285566D-01 + MO Center= -1.0D-14, -4.5D-14, 4.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.449496 1 Sb dxy 38 0.985543 1 Sb dyz + 29 -0.464461 1 Sb dxy 36 -0.434779 1 Sb dxz + 32 -0.315797 1 Sb dyz 23 0.155064 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 3.285566D-01 + MO Center= 3.6D-16, -6.0D-15, -1.4D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.572028 1 Sb dxz 35 0.771963 1 Sb dxy + 30 -0.503724 1 Sb dxz 38 -0.441579 1 Sb dyz + 29 -0.247359 1 Sb dxy 24 0.168172 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.285566D-01 + MO Center= 7.6D-15, 1.1D-14, -3.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.447613 1 Sb dyz 36 0.775761 1 Sb dxz + 35 -0.751535 1 Sb dxy 32 -0.463857 1 Sb dyz + 30 -0.248576 1 Sb dxz 29 0.240814 1 Sb dxy + 26 0.154862 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.285566D-01 + MO Center= -4.4D-15, 2.9D-14, -8.0D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.987096 1 Sb dyy 34 -0.784673 1 Sb dxx + 31 -0.316294 1 Sb dyy 28 0.251432 1 Sb dxx + 39 -0.202424 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 3.285566D-01 + MO Center= 3.6D-15, 1.7D-15, 2.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.022806 1 Sb dzz 34 -0.686678 1 Sb dxx + 37 -0.336128 1 Sb dyy 33 -0.327737 1 Sb dzz + 28 0.220032 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.996831D-01 + MO Center= -1.8D-15, 2.3D-13, -3.6D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.703266 1 Sb s 34 -2.606295 1 Sb dxx + 37 -2.606295 1 Sb dyy 39 -2.606295 1 Sb dzz + 28 -1.135107 1 Sb dxx 31 -1.135107 1 Sb dyy + 33 -1.135107 1 Sb dzz 5 0.924092 1 Sb s + 4 -0.676553 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.087681D+01 + MO Center= -1.3D-16, 4.4D-16, 1.8D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.855073 1 Sb dyy 23 0.682495 1 Sb dxy + 27 -0.494257 1 Sb dzz 24 0.473811 1 Sb dxz + 22 -0.360816 1 Sb dxx 26 -0.251926 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-6.117912D+00 + MO Center= -9.9D-16, 6.7D-15, 4.2D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.169935 1 Sb s 3 0.700167 1 Sb s + 2 -0.259395 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.498078D+00 + MO Center= 2.5D-16, 2.6D-15, -5.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.076473 1 Sb pz 12 -0.634568 1 Sb pz + 13 -0.389547 1 Sb px 14 0.247309 1 Sb py + 10 0.229633 1 Sb px 9 -0.185496 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.498078D+00 + MO Center= 9.7D-16, -7.8D-16, 1.5D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.109247 1 Sb py 11 -0.653887 1 Sb py + 15 -0.323865 1 Sb pz 8 -0.191144 1 Sb py + 12 0.190915 1 Sb pz 13 -0.190749 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.498078D+00 + MO Center= -8.2D-16, 3.4D-15, 2.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.087920 1 Sb px 10 -0.641316 1 Sb px + 15 0.328663 1 Sb pz 14 0.283041 1 Sb py + 12 -0.193743 1 Sb pz 7 -0.187469 1 Sb px + 11 -0.166849 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.734428D+00 + MO Center= 3.8D-16, -5.7D-17, 5.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.885235 1 Sb dzz 28 0.872150 1 Sb dxx + 30 0.528154 1 Sb dxz 27 0.323769 1 Sb dzz + 22 -0.318983 1 Sb dxx 32 0.221454 1 Sb dyz + 24 -0.193169 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.734428D+00 + MO Center= -4.4D-16, -4.4D-15, -1.4D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.813888 1 Sb dxy 23 -0.663418 1 Sb dxy + 31 0.195406 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.734428D+00 + MO Center= 8.0D-16, -6.5D-16, -1.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.681201 1 Sb dxz 24 -0.614888 1 Sb dxz + 33 0.404405 1 Sb dzz 31 -0.332940 1 Sb dyy + 32 -0.151710 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.734428D+00 + MO Center= 1.4D-15, -6.1D-15, 3.7D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.981299 1 Sb dyy 28 -0.564789 1 Sb dxx + 30 0.531300 1 Sb dxz 33 -0.416510 1 Sb dzz + 25 -0.358904 1 Sb dyy 32 -0.337084 1 Sb dyz + 29 -0.335367 1 Sb dxy 22 0.206568 1 Sb dxx + 24 -0.194319 1 Sb dxz 27 0.152336 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.734428D+00 + MO Center= -4.8D-16, -4.6D-15, -1.1D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.795060 1 Sb dyz 26 -0.656531 1 Sb dyz + 28 -0.223834 1 Sb dxx 30 0.177310 1 Sb dxz + 31 0.166083 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-5.140945D-01 + MO Center= 2.5D-15, 1.4D-12, -4.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.606631 1 Sb s 6 0.518323 1 Sb s + 4 0.492843 1 Sb s 3 0.225085 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.685237D-02 + MO Center= 3.5D-15, -1.3D-13, -7.5D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.567257 1 Sb px 16 0.557679 1 Sb px + 13 -0.325595 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-1.685237D-02 + MO Center= 5.0D-15, -1.3D-13, 6.4D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.567257 1 Sb pz 18 0.557679 1 Sb pz + 15 -0.325595 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-1.685237D-02 + MO Center= -2.1D-15, 3.1D-11, -9.6D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.575869 1 Sb py 17 0.566145 1 Sb py + 14 -0.330538 1 Sb py 11 0.150190 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.964275D-01 + MO Center= 1.1D-14, 2.7D-10, -3.8D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.294196 1 Sb s 5 -1.890251 1 Sb s + 34 -1.373130 1 Sb dxx 37 -1.373130 1 Sb dyy + 39 -1.373130 1 Sb dzz 28 -0.531449 1 Sb dxx + 31 -0.531449 1 Sb dyy 33 -0.531449 1 Sb dzz + 4 -0.426000 1 Sb s 3 -0.347714 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.670480D-01 + MO Center= -3.9D-15, 5.4D-15, 4.5D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.374924 1 Sb pz 21 1.239597 1 Sb pz + 15 -0.499058 1 Sb pz 12 0.216840 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.670480D-01 + MO Center= -2.3D-14, 5.1D-15, -1.9D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.374924 1 Sb px 19 1.239597 1 Sb px + 13 -0.499058 1 Sb px 10 0.216840 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.670480D-01 + MO Center= 1.5D-14, -2.8D-10, -3.5D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.379471 1 Sb py 20 1.243696 1 Sb py + 14 -0.500709 1 Sb py 11 0.217557 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 4.126744D-01 + MO Center= -3.9D-14, 1.6D-14, -2.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.697969 1 Sb dxz 30 -0.518817 1 Sb dxz + 38 -0.521337 1 Sb dyz 35 -0.329184 1 Sb dxy + 24 0.172326 1 Sb dxz 32 0.159295 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 4.126744D-01 + MO Center= -3.6D-15, 1.3D-13, 8.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.688278 1 Sb dxy 38 -0.628438 1 Sb dyz + 29 -0.515856 1 Sb dxy 32 0.192020 1 Sb dyz + 23 0.171343 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 4.126744D-01 + MO Center= 3.8D-14, 1.1D-13, 1.6D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.611340 1 Sb dyz 36 0.601699 1 Sb dxz + 35 0.551907 1 Sb dxy 32 -0.492348 1 Sb dyz + 30 -0.183850 1 Sb dxz 29 -0.168636 1 Sb dxy + 26 0.163534 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 4.126744D-01 + MO Center= 2.0D-15, 8.2D-14, 3.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.951847 1 Sb dxx 37 -0.845123 1 Sb dyy + 28 -0.290838 1 Sb dxx 31 0.258229 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 4.126744D-01 + MO Center= -7.2D-15, 4.6D-14, -1.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.037445 1 Sb dzz 37 -0.611141 1 Sb dyy + 34 -0.426304 1 Sb dxx 33 -0.316993 1 Sb dzz + 31 0.186735 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 9.187656D-01 + MO Center= 7.8D-16, -1.6D-11, 3.4D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.597745 1 Sb s 34 -2.584854 1 Sb dxx + 37 -2.584854 1 Sb dyy 39 -2.584854 1 Sb dzz + 28 -1.145965 1 Sb dxx 31 -1.145965 1 Sb dyy + 33 -1.145965 1 Sb dzz 5 0.980137 1 Sb s + 4 -0.709202 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 8 8 13 + overlap 1.000 1.000 0.783 0.698 0.862 1.000 0.704 0.776 0.617 0.726 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 14 11 10 15 16 17 18 20 22 + overlap 0.704 0.787 0.845 0.939 1.000 0.750 0.759 0.723 0.866 0.755 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 23 19 21 24 27 26 25 28 29 30 + overlap 0.988 0.710 0.933 1.000 0.921 0.789 0.828 1.000 0.954 0.954 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 34 32 34 35 36 37 38 39 + overlap 0.962 0.652 0.811 0.731 0.956 0.956 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7514 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 3.14E-4 3.16E-4 3.17E-4 5.28E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.24 0.0 0.0 0.0 +dft:xcrho 42 63 96 0.39 0.40 0.41 0.39 0.40 0.41 4.26E-3 0.0 0.0 0.0 +dft:tabcd 42 63 96 0.25 0.26 0.26 0.25 0.26 0.26 2.74E-3 0.0 0.0 0.0 +dft:ebf 42 63 96 5.70E-2 6.27E-2 6.80E-2 6.09E-2 6.39E-2 6.72E-2 7.00E-4 0.0 0.0 0.0 +dft:excf 42 63 96 8.50E-2 8.97E-2 9.30E-2 8.51E-2 9.02E-2 9.41E-2 9.80E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 3.33E-3 3.34E-3 3.34E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.58E-5 4.92E-5 5.20E-5 8.66E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.92E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.25E-3 6.00E-3 6.15E-3 6.15E-3 6.15E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.24 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.50E-3 4.00E-3 5.68E-3 5.79E-3 5.82E-3 6.40E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.07E-2 1.30E-2 1.25E-2 1.26E-2 1.26E-2 1.26E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 1.7s wall: 1.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm05 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F T F F F 1.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M05 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 82.1 + Time prior to 1st pass: 82.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.8633292414 -6.32D+03 1.22D-02 2.02D-02 82.3 + 1.18D-02 1.17D-02 + d= 0,ls=0.0,diis 2 -6315.8839509386 -2.06D-02 3.72D-03 2.23D-03 82.5 + 1.55D-03 8.86D-04 + d= 0,ls=0.0,diis 3 -6315.8857185640 -1.77D-03 1.76D-03 1.81D-04 82.8 + 1.19D-03 6.26D-05 + d= 0,ls=0.0,diis 4 -6315.8859799045 -2.61D-04 3.52D-04 3.99D-06 83.0 + 9.42D-04 1.47D-05 + d= 0,ls=0.0,diis 5 -6315.8860025210 -2.26D-05 4.96D-05 1.19D-07 83.2 + 3.12D-04 1.00D-06 + Resetting Diis + d= 0,ls=0.0,diis 6 -6315.8860038250 -1.30D-06 2.81D-06 6.19D-10 83.5 + 1.08D-05 1.66D-09 + d= 0,ls=0.0,diis 7 -6315.8860038264 -1.40D-09 2.36D-07 1.30D-11 83.7 + 1.43D-07 7.52D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.886003826427 + One electron energy = -8693.298119664398 + Coulomb energy = 2544.275175819078 + Exchange-Corr. energy = -166.863059981108 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000049673 + + Total iterative time = 1.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.090470D+01 + MO Center= 2.1D-16, -1.3D-16, 1.4D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.967995 1 Sb dzz 22 -0.496073 1 Sb dxx + 25 -0.471922 1 Sb dyy 23 0.325980 1 Sb dxy + 24 -0.183737 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-6.147280D+00 + MO Center= 1.5D-16, -8.7D-17, 1.4D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.181949 1 Sb s 3 0.700684 1 Sb s + 2 -0.259713 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.528481D+00 + MO Center= -2.8D-16, -1.0D-16, -4.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.097305 1 Sb pz 12 -0.646267 1 Sb pz + 14 -0.323831 1 Sb py 13 0.254794 1 Sb px + 11 0.190723 1 Sb py 9 -0.188847 1 Sb pz + 10 -0.150063 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-4.528481D+00 + MO Center= 4.9D-16, 2.8D-16, 8.6D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.944069 1 Sb py 13 0.684300 1 Sb px + 11 -0.556017 1 Sb py 10 -0.403024 1 Sb px + 8 -0.162475 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.528481D+00 + MO Center= -7.8D-16, -1.6D-16, -6.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.916885 1 Sb px 14 -0.614599 1 Sb py + 10 -0.540007 1 Sb px 15 -0.394278 1 Sb pz + 11 0.361973 1 Sb py 12 0.232213 1 Sb pz + 7 -0.157797 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.753059D+00 + MO Center= 1.5D-16, -1.3D-16, 2.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.020302 1 Sb dyy 28 -0.767018 1 Sb dxx + 25 -0.372959 1 Sb dyy 22 0.280374 1 Sb dxx + 33 -0.253285 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.753059D+00 + MO Center= 8.2D-16, -3.6D-17, 7.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.009660 1 Sb dzz 28 -0.724843 1 Sb dxx + 27 -0.369068 1 Sb dzz 29 -0.292813 1 Sb dxy + 31 -0.284817 1 Sb dyy 22 0.264957 1 Sb dxx + 30 -0.225018 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.753059D+00 + MO Center= 3.9D-16, 4.0D-17, -4.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.230207 1 Sb dxz 32 1.093868 1 Sb dyz + 29 0.760800 1 Sb dxy 24 -0.449687 1 Sb dxz + 26 -0.399850 1 Sb dyz 23 -0.278101 1 Sb dxy + 33 0.185098 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.753059D+00 + MO Center= -1.1D-16, -3.1D-16, 1.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.621753 1 Sb dxy 32 -0.770655 1 Sb dyz + 23 -0.592811 1 Sb dxy 30 -0.367055 1 Sb dxz + 26 0.281703 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.753059D+00 + MO Center= 2.4D-17, 3.5D-17, -2.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.300287 1 Sb dxz 32 -1.263292 1 Sb dyz + 24 -0.475304 1 Sb dxz 26 0.461781 1 Sb dyz + 29 -0.313994 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-7.175085D-01 + MO Center= 3.8D-16, 3.2D-16, -2.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.677188 1 Sb s 4 0.409797 1 Sb s + 6 0.396824 1 Sb s 3 0.223641 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.507246D-01 + MO Center= -3.1D-15, -8.0D-16, 5.5D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.914740 1 Sb pz 15 -0.449525 1 Sb pz + 21 -0.204601 1 Sb pz 12 0.201293 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.507246D-01 + MO Center= -2.7D-16, 1.3D-15, 6.6D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.794727 1 Sb py 16 -0.452948 1 Sb px + 14 -0.390548 1 Sb py 13 0.222590 1 Sb px + 20 -0.177758 1 Sb py 11 0.174884 1 Sb py + 18 0.152236 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-3.507246D-01 + MO Center= -7.2D-16, -4.0D-16, -8.5D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.805506 1 Sb px 17 0.459441 1 Sb py + 13 -0.395845 1 Sb px 14 -0.225780 1 Sb py + 19 -0.180169 1 Sb px 10 0.177256 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 2.004672D-01 + MO Center= -8.5D-14, 4.4D-13, -2.9D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.271909 1 Sb s 5 -1.874317 1 Sb s + 34 -1.359772 1 Sb dxx 37 -1.359772 1 Sb dyy + 39 -1.359772 1 Sb dzz 28 -0.537348 1 Sb dxx + 31 -0.537348 1 Sb dyy 33 -0.537348 1 Sb dzz + 4 -0.435341 1 Sb s 3 -0.345214 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.280132D-01 + MO Center= 7.2D-15, -6.3D-14, -6.9D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.000721 1 Sb pz 20 0.906000 1 Sb py + 18 0.862541 1 Sb pz 17 0.780900 1 Sb py + 15 -0.286249 1 Sb pz 14 -0.259155 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 2.280132D-01 + MO Center= 1.5D-13, -3.6D-13, 3.4D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.937877 1 Sb py 21 -0.894278 1 Sb pz + 17 0.808376 1 Sb py 18 -0.770796 1 Sb pz + 19 -0.395004 1 Sb px 16 -0.340462 1 Sb px + 14 -0.268273 1 Sb py 15 0.255801 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.280132D-01 + MO Center= -7.6D-14, -2.3D-14, 1.4D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.290833 1 Sb px 16 1.112595 1 Sb px + 13 -0.369233 1 Sb px 20 0.367321 1 Sb py + 17 0.316601 1 Sb py 21 -0.184933 1 Sb pz + 18 -0.159398 1 Sb pz 10 0.158381 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.454204D-01 + MO Center= 5.1D-15, 3.5D-15, 1.4D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.799998 1 Sb dxy 29 -0.572463 1 Sb dxy + 23 0.190813 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 3.454204D-01 + MO Center= 6.0D-15, 4.6D-15, -2.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.445337 1 Sb dxz 38 1.082376 1 Sb dyz + 30 -0.459668 1 Sb dxz 32 -0.344234 1 Sb dyz + 24 0.153217 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.454204D-01 + MO Center= 1.4D-15, -2.9D-15, -1.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.443403 1 Sb dyz 36 -1.076411 1 Sb dxz + 32 -0.459053 1 Sb dyz 30 0.342337 1 Sb dxz + 26 0.153012 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.454204D-01 + MO Center= -5.3D-16, 4.3D-16, -1.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.015689 1 Sb dzz 37 -0.712618 1 Sb dyy + 33 -0.323025 1 Sb dzz 34 -0.303070 1 Sb dxx + 31 0.226638 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 3.454204D-01 + MO Center= -1.9D-16, -4.7D-16, 1.0D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.997840 1 Sb dxx 37 -0.761385 1 Sb dyy + 28 -0.317348 1 Sb dxx 31 0.242147 1 Sb dyy + 39 -0.236455 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 9.298981D-01 + MO Center= 2.9D-16, -2.4D-15, 5.8D-17, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.618795 1 Sb s 34 -2.581887 1 Sb dxx + 37 -2.581887 1 Sb dyy 39 -2.581887 1 Sb dzz + 28 -1.116371 1 Sb dxx 31 -1.116371 1 Sb dyy + 33 -1.116371 1 Sb dzz 5 0.946065 1 Sb s + 4 -0.650343 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.090111D+01 + MO Center= -3.3D-16, 1.3D-16, -1.1D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.956517 1 Sb dxx 25 -0.558944 1 Sb dyy + 24 0.424303 1 Sb dxz 27 -0.397573 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.130962D+00 + MO Center= 1.9D-16, -1.8D-16, -3.1D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.164607 1 Sb s 3 0.698832 1 Sb s + 2 -0.259178 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.511206D+00 + MO Center= 2.3D-16, 1.1D-15, 7.3D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.104323 1 Sb py 11 -0.650590 1 Sb py + 13 0.390355 1 Sb px 10 -0.229970 1 Sb px + 8 -0.190133 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.511206D+00 + MO Center= -6.3D-17, -6.0D-17, -7.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170442 1 Sb pz 12 -0.689543 1 Sb pz + 9 -0.201517 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-4.511206D+00 + MO Center= 2.4D-16, 7.0D-16, -6.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.103876 1 Sb px 10 -0.650326 1 Sb px + 14 -0.389490 1 Sb py 11 0.229460 1 Sb py + 7 -0.190056 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.744154D+00 + MO Center= -1.7D-16, -5.6D-16, 4.2D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.474459 1 Sb dxy 30 -1.111290 1 Sb dxz + 23 -0.538730 1 Sb dxy 24 0.406037 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.744154D+00 + MO Center= 1.3D-16, 7.9D-17, 5.3D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.396752 1 Sb dxz 29 1.053788 1 Sb dxy + 24 -0.510338 1 Sb dxz 23 -0.385027 1 Sb dxy + 32 0.368090 1 Sb dyz 31 0.260508 1 Sb dyy + 33 -0.201143 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.744154D+00 + MO Center= 1.8D-16, -7.4D-16, 2.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.962113 1 Sb dyy 33 -0.803601 1 Sb dzz + 30 -0.411998 1 Sb dxz 25 -0.351532 1 Sb dyy + 27 0.293616 1 Sb dzz 29 -0.223405 1 Sb dxy + 28 -0.158512 1 Sb dxx 24 0.150534 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.744154D+00 + MO Center= -2.9D-17, 2.8D-16, -1.9D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.808291 1 Sb dyz 26 -0.660704 1 Sb dyz + 29 -0.290964 1 Sb dxy 30 -0.254318 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.744154D+00 + MO Center= -4.7D-16, -2.4D-16, 1.3D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.054075 1 Sb dxx 33 -0.672631 1 Sb dzz + 22 -0.385132 1 Sb dxx 31 -0.381444 1 Sb dyy + 27 0.245762 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.300696D-01 + MO Center= -5.8D-16, -4.5D-16, -1.6D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.551068 1 Sb s 4 0.539954 1 Sb s + 6 0.335409 1 Sb s 3 0.224398 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-3.024163D-02 + MO Center= 1.2D-15, 7.3D-15, -3.3D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.527728 1 Sb py 16 -0.404234 1 Sb px + 20 -0.367324 1 Sb py 14 -0.288395 1 Sb py + 19 0.281366 1 Sb px 13 0.220907 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-3.024163D-02 + MO Center= 3.5D-15, 3.8D-16, -4.7D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.524001 1 Sb px 17 0.421792 1 Sb py + 19 -0.364729 1 Sb px 20 -0.293587 1 Sb py + 13 -0.286358 1 Sb px 14 -0.230503 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-3.024163D-02 + MO Center= -1.2D-15, 2.4D-16, -7.4D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.659690 1 Sb pz 21 -0.459176 1 Sb pz + 15 -0.360510 1 Sb pz 12 0.162904 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 2.561843D-01 + MO Center= 7.0D-14, 5.3D-14, -1.7D-15, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.852797 1 Sb s 5 -1.983023 1 Sb s + 34 -1.171701 1 Sb dxx 37 -1.171701 1 Sb dyy + 39 -1.171701 1 Sb dzz 28 -0.419972 1 Sb dxx + 31 -0.419972 1 Sb dyy 33 -0.419972 1 Sb dzz + 3 -0.346321 1 Sb s 4 -0.330377 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 3.020215D-01 + MO Center= 8.3D-16, -2.2D-14, -2.2D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.983766 1 Sb pz 21 0.953085 1 Sb pz + 17 0.890027 1 Sb py 20 0.862269 1 Sb py + 15 -0.349241 1 Sb pz 14 -0.315963 1 Sb py + 12 0.151239 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 3.020215D-01 + MO Center= -2.0D-15, -3.3D-14, 2.4D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.985382 1 Sb py 20 0.954650 1 Sb py + 18 -0.890557 1 Sb pz 21 -0.862782 1 Sb pz + 14 -0.349814 1 Sb py 15 0.316151 1 Sb pz + 11 0.151487 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 3.020215D-01 + MO Center= -6.6D-14, -2.4D-15, -2.4D-15, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.326556 1 Sb px 19 1.285183 1 Sb px + 13 -0.470933 1 Sb px 10 0.203938 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.677689D-01 + MO Center= 4.9D-17, 5.3D-16, 1.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.901632 1 Sb dyy 39 -0.904815 1 Sb dzz + 31 -0.274898 1 Sb dyy 33 0.275869 1 Sb dzz + + Vector 33 Occ=0.000000D+00 E= 3.677689D-01 + MO Center= -2.6D-15, 1.4D-15, 8.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.042953 1 Sb dxx 37 -0.524233 1 Sb dyy + 39 -0.518719 1 Sb dzz 28 -0.317985 1 Sb dxx + 31 0.159833 1 Sb dyy 33 0.158152 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 3.677689D-01 + MO Center= -1.9D-15, 5.7D-16, 7.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.485580 1 Sb dxy 36 0.952141 1 Sb dxz + 29 -0.452938 1 Sb dxy 38 -0.386989 1 Sb dyz + 30 -0.290298 1 Sb dxz 23 0.150279 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.677689D-01 + MO Center= 1.8D-15, -1.6D-15, 2.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.348538 1 Sb dxz 35 -1.026991 1 Sb dxy + 38 -0.624513 1 Sb dyz 30 -0.411155 1 Sb dxz + 29 0.313119 1 Sb dxy 32 0.190407 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 3.677689D-01 + MO Center= -1.8D-16, -2.8D-16, 4.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.650305 1 Sb dyz 36 0.733590 1 Sb dxz + 32 -0.503160 1 Sb dyz 30 -0.223664 1 Sb dxz + 26 0.166943 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 8.939916D-01 + MO Center= -3.0D-15, -2.2D-15, -6.9D-17, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.004483 1 Sb s 34 -2.688642 1 Sb dxx + 37 -2.688642 1 Sb dyy 39 -2.688642 1 Sb dzz + 28 -1.215632 1 Sb dxx 31 -1.215632 1 Sb dyy + 33 -1.215632 1 Sb dzz 5 0.888537 1 Sb s + 4 -0.780556 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 7 9 14 + overlap 1.000 1.000 0.969 0.999 0.969 1.000 0.929 0.947 0.929 0.848 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 13 10 11 15 17 16 18 21 23 + overlap 0.766 0.882 0.751 0.822 1.000 0.921 0.952 0.899 0.758 0.787 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 19 22 24 27 25 26 28 29 30 + overlap 0.829 0.807 0.741 0.999 0.970 0.971 0.961 0.997 0.980 0.934 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 34 36 35 32 33 37 38 39 + overlap 0.934 0.773 0.872 0.676 0.958 0.958 0.997 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7521 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 0.0 0.0 0.0 3.60E-4 3.62E-4 3.64E-4 5.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 7 7 7 1.6 1.6 1.6 1.6 1.6 1.6 0.24 0.0 0.0 0.0 +dft:xcrho 63 73 98 0.45 0.47 0.49 0.46 0.47 0.49 4.96E-3 0.0 0.0 0.0 +dft:tabcd 62 73 98 0.29 0.31 0.33 0.29 0.30 0.32 3.30E-3 0.0 0.0 0.0 +dft:ebf 63 73 98 6.50E-2 7.25E-2 8.20E-2 7.11E-2 7.47E-2 8.27E-2 8.44E-4 0.0 0.0 0.0 +dft:excf 62 73 98 4.80E-2 5.22E-2 5.80E-2 4.85E-2 5.23E-2 5.69E-2 5.81E-4 0.0 0.0 0.0 +dft:diag 15 15 15 3.00E-3 3.00E-3 3.00E-3 3.82E-3 3.83E-3 3.83E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 5.65E-5 5.85E-5 6.22E-5 8.89E-6 0.0 0.0 0.0 +dft:bld12 14 14 14 2.00E-3 2.50E-3 3.00E-3 2.26E-3 2.26E-3 2.26E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 7 7 7 6.00E-3 6.50E-3 7.00E-3 7.42E-3 7.43E-3 7.43E-3 1.06E-3 0.0 0.0 0.0 +dft:fockb 7 7 7 1.6 1.6 1.6 1.6 1.6 1.6 0.24 0.0 0.0 0.0 +dft:dgemm 106 106 106 7.00E-3 7.50E-3 8.00E-3 6.62E-3 6.76E-3 6.81E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.00E-3 1.05E-2 1.20E-2 1.27E-2 1.27E-2 1.27E-2 1.27E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.8 1.8 1.8 1.9 1.9 1.9 1.9 0.0 0.0 0.0 +dft:total 1 1 1 1.9 1.9 1.9 1.9 1.9 1.9 1.9 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.66D+02 + with a timing overhead of 1.86D-04s + + + Task times cpu: 1.9s wall: 1.9s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm05-2x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F T F F F 1.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M05-2X Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 83.9 + Time prior to 1st pass: 83.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6316.3464926499 -6.32D+03 1.29D-02 2.32D-02 84.2 + 6.38D-03 7.54D-03 + d= 0,ls=0.0,diis 2 -6316.3687740926 -2.23D-02 3.80D-03 2.35D-03 84.4 + 4.44D-03 1.07D-03 + d= 0,ls=0.0,diis 3 -6316.3711124395 -2.34D-03 2.10D-03 2.32D-04 84.7 + 3.14D-03 1.03D-04 + d= 0,ls=0.0,diis 4 -6316.3714622420 -3.50D-04 2.78D-04 2.69D-06 84.9 + 5.02D-04 4.29D-06 + d= 0,ls=0.0,diis 5 -6316.3714672202 -4.98D-06 1.51D-05 2.03D-08 85.1 + 1.35D-05 3.43D-08 + d= 0,ls=0.0,diis 6 -6316.3714672441 -2.39D-08 2.84D-06 9.86D-10 85.4 + 2.48D-06 2.77D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6316.371467244143 + One electron energy = -8693.564573968262 + Coulomb energy = 2544.542007560963 + Exchange-Corr. energy = -167.348900836843 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000044250 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.089035D+01 + MO Center= 1.7D-17, -1.0D-16, -2.9D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.043199 1 Sb dxy 24 0.990029 1 Sb dxz + 26 0.903927 1 Sb dyz 27 -0.158729 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.126061D+00 + MO Center= 2.2D-16, -2.2D-16, -3.9D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.200982 1 Sb s 3 0.702352 1 Sb s + 2 -0.260236 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.511101D+00 + MO Center= 1.8D-16, 6.4D-16, -2.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.741777 1 Sb py 13 0.704888 1 Sb px + 15 -0.569105 1 Sb pz 11 0.437335 1 Sb py + 10 -0.415586 1 Sb px 12 0.335532 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.511101D+00 + MO Center= -4.5D-18, -8.9D-17, 6.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.850952 1 Sb pz 14 0.791027 1 Sb py + 12 0.501702 1 Sb pz 11 -0.466372 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.511101D+00 + MO Center= -3.5D-16, 6.3D-17, -4.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.923567 1 Sb px 15 0.568315 1 Sb pz + 10 -0.544514 1 Sb px 14 0.441616 1 Sb py + 12 -0.335066 1 Sb pz 11 -0.260367 1 Sb py + 7 -0.159154 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.749014D+00 + MO Center= -5.5D-16, -5.7D-17, -1.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.022191 1 Sb dxx 31 -0.656683 1 Sb dyy + 22 -0.374105 1 Sb dxx 33 -0.365508 1 Sb dzz + 30 -0.348990 1 Sb dxz 25 0.240336 1 Sb dyy + 32 0.203468 1 Sb dyz + + Vector 20 Occ=1.000000D+00 E=-1.749014D+00 + MO Center= 4.6D-16, -2.7D-16, -2.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.291402 1 Sb dxz 33 -0.729890 1 Sb dzz + 24 -0.472632 1 Sb dxz 31 0.472972 1 Sb dyy + 27 0.267128 1 Sb dzz 28 0.256918 1 Sb dxx + 29 -0.231452 1 Sb dxy 25 -0.173100 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.749014D+00 + MO Center= -1.3D-16, 1.2D-16, -1.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.741052 1 Sb dyz 26 -0.637197 1 Sb dyz + 30 -0.382021 1 Sb dxz 29 -0.336559 1 Sb dxy + 31 0.172955 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.749014D+00 + MO Center= 7.8D-17, 7.6D-17, -8.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.077304 1 Sb dxz 29 0.945910 1 Sb dxy + 32 0.538088 1 Sb dyz 33 0.526144 1 Sb dzz + 31 -0.493622 1 Sb dyy 24 -0.394276 1 Sb dxz + 23 -0.346188 1 Sb dxy 26 -0.196931 1 Sb dyz + 27 -0.192560 1 Sb dzz 25 0.180658 1 Sb dyy + + Vector 23 Occ=1.000000D+00 E=-1.749014D+00 + MO Center= -1.2D-16, 1.9D-16, 2.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.523487 1 Sb dxy 23 -0.557572 1 Sb dxy + 30 -0.540304 1 Sb dxz 31 0.448118 1 Sb dyy + 33 -0.429367 1 Sb dzz 24 0.197742 1 Sb dxz + 25 -0.164004 1 Sb dyy 27 0.157141 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-7.314266D-01 + MO Center= 1.1D-15, -2.3D-15, -2.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.680809 1 Sb s 4 0.443148 1 Sb s + 6 0.441183 1 Sb s 3 0.229260 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.596805D-01 + MO Center= -1.9D-15, -1.9D-16, -3.1D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.936919 1 Sb py 14 -0.460711 1 Sb py + 11 0.206651 1 Sb py 20 -0.195627 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-3.596805D-01 + MO Center= 6.8D-16, 8.2D-15, 5.0D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.924458 1 Sb px 13 -0.454584 1 Sb px + 10 0.203903 1 Sb px 19 -0.193025 1 Sb px + 18 0.154791 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-3.596805D-01 + MO Center= 3.7D-16, 2.1D-16, 8.0D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.924052 1 Sb pz 15 -0.454384 1 Sb pz + 12 0.203813 1 Sb pz 21 -0.192940 1 Sb pz + 16 -0.154977 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 2.038701D-01 + MO Center= 1.6D-14, -4.4D-14, -4.3D-14, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.900742 1 Sb s 5 -1.941814 1 Sb s + 34 -1.188429 1 Sb dxx 37 -1.188429 1 Sb dyy + 39 -1.188429 1 Sb dzz 28 -0.447758 1 Sb dxx + 31 -0.447758 1 Sb dyy 33 -0.447758 1 Sb dzz + 4 -0.358847 1 Sb s 3 -0.342493 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.430702D-01 + MO Center= -4.0D-15, -1.8D-15, 4.2D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.276607 1 Sb pz 18 1.091358 1 Sb pz + 20 0.448362 1 Sb py 17 0.383300 1 Sb py + 15 -0.362321 1 Sb pz 12 0.155666 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.430702D-01 + MO Center= -2.5D-14, 7.1D-15, -9.3D-15, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.346700 1 Sb px 16 1.151280 1 Sb px + 13 -0.382214 1 Sb px 10 0.164213 1 Sb px + 20 -0.155763 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.430702D-01 + MO Center= 2.0D-14, 3.9D-14, -4.1D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.270750 1 Sb py 17 1.086351 1 Sb py + 21 -0.456221 1 Sb pz 18 -0.390019 1 Sb pz + 14 -0.360659 1 Sb py 11 0.154952 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.352886D-01 + MO Center= 1.8D-15, -3.8D-16, -1.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.627240 1 Sb dxz 35 0.767019 1 Sb dxy + 30 -0.522143 1 Sb dxz 29 -0.246118 1 Sb dxy + 24 0.174382 1 Sb dxz 38 -0.161549 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 3.352886D-01 + MO Center= 2.2D-15, -2.2D-15, 1.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.478622 1 Sb dxy 38 0.836097 1 Sb dyz + 36 -0.613960 1 Sb dxz 29 -0.474455 1 Sb dxy + 32 -0.268284 1 Sb dyz 30 0.197005 1 Sb dxz + 23 0.158456 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 3.352886D-01 + MO Center= -1.4D-14, -3.1D-15, 4.9D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.592830 1 Sb dyz 35 -0.698336 1 Sb dxy + 32 -0.511101 1 Sb dyz 36 0.487301 1 Sb dxz + 29 0.224079 1 Sb dxy 26 0.170695 1 Sb dyz + 30 -0.156363 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.352886D-01 + MO Center= -3.4D-16, -4.9D-17, 1.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.042359 1 Sb dzz 37 -0.547600 1 Sb dyy + 34 -0.494758 1 Sb dxx 33 -0.334468 1 Sb dzz + 31 0.175712 1 Sb dyy 28 0.158756 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 3.352886D-01 + MO Center= 3.8D-15, -1.6D-15, 1.8D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.917951 1 Sb dxx 37 -0.887443 1 Sb dyy + 28 -0.294549 1 Sb dxx 31 0.284760 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 9.113253D-01 + MO Center= 1.1D-16, -6.0D-17, 7.2D-17, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.919533 1 Sb s 34 -2.654817 1 Sb dxx + 37 -2.654817 1 Sb dyy 39 -2.654817 1 Sb dzz + 28 -1.126197 1 Sb dxx 31 -1.126197 1 Sb dyy + 33 -1.126197 1 Sb dzz 5 0.799572 1 Sb s + 4 -0.644592 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.088656D+01 + MO Center= 3.1D-16, -1.2D-17, 1.9D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.793245 1 Sb dxx 26 0.590616 1 Sb dyz + 25 -0.586756 1 Sb dyy 24 0.575941 1 Sb dxz + 23 0.501987 1 Sb dxy 27 -0.206489 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.108955D+00 + MO Center= 3.8D-16, 2.3D-17, -5.0D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.184565 1 Sb s 3 0.700774 1 Sb s + 2 -0.259878 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.491771D+00 + MO Center= -1.2D-16, -3.8D-16, -9.6D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.833357 1 Sb py 13 0.585511 1 Sb px + 15 -0.577225 1 Sb pz 11 -0.491436 1 Sb py + 10 -0.345280 1 Sb px 12 0.340393 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.491771D+00 + MO Center= 4.0D-16, -3.7D-16, 1.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.016383 1 Sb pz 12 -0.599367 1 Sb pz + 14 0.428135 1 Sb py 13 0.392636 1 Sb px + 11 -0.252474 1 Sb py 10 -0.231540 1 Sb px + 9 -0.175208 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-4.491771D+00 + MO Center= 1.7D-16, 4.0D-16, -2.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.934617 1 Sb px 14 -0.701935 1 Sb py + 10 -0.551150 1 Sb px 11 0.413936 1 Sb py + 7 -0.161113 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.733163D+00 + MO Center= -5.3D-16, -8.4D-16, -1.2D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.044082 1 Sb dyy 33 -0.663999 1 Sb dzz + 25 -0.381959 1 Sb dyy 28 -0.380083 1 Sb dxx + 27 0.242913 1 Sb dzz 29 0.220103 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.733163D+00 + MO Center= -2.5D-16, -2.0D-17, 5.0D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.994082 1 Sb dxx 33 -0.831668 1 Sb dzz + 22 -0.363668 1 Sb dxx 27 0.304252 1 Sb dzz + 31 -0.162414 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.733163D+00 + MO Center= -3.3D-16, 1.8D-16, 3.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.673722 1 Sb dxz 24 -0.612302 1 Sb dxz + 29 0.559022 1 Sb dxy 32 -0.548124 1 Sb dyz + 23 -0.204509 1 Sb dxy 26 0.200522 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.733163D+00 + MO Center= -2.3D-16, -1.0D-16, 1.5D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.308378 1 Sb dyz 29 -1.030746 1 Sb dxy + 30 0.770553 1 Sb dxz 26 -0.478648 1 Sb dyz + 23 0.377080 1 Sb dxy 24 -0.281893 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.733163D+00 + MO Center= 1.5D-16, 4.6D-16, 1.8D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.410925 1 Sb dxy 32 1.182436 1 Sb dyz + 23 -0.516162 1 Sb dxy 26 -0.432574 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-5.313566D-01 + MO Center= 7.6D-16, -5.0D-15, -3.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.769572 1 Sb s 5 0.511023 1 Sb s + 4 0.505442 1 Sb s 3 0.212472 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-4.077686D-02 + MO Center= -1.6D-14, -1.9D-14, 2.8D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.506856 1 Sb pz 18 0.490651 1 Sb pz + 15 -0.288077 1 Sb pz 20 0.261211 1 Sb py + 17 -0.252860 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-4.077686D-02 + MO Center= 1.6D-15, -3.8D-15, -4.9D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.556869 1 Sb px 16 0.539065 1 Sb px + 13 -0.316502 1 Sb px 20 -0.158464 1 Sb py + 17 0.153398 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-4.077686D-02 + MO Center= -6.7D-16, 1.2D-15, -1.6D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.493066 1 Sb py 17 0.477301 1 Sb py + 14 -0.280239 1 Sb py 21 -0.279841 1 Sb pz + 18 0.270894 1 Sb pz 15 -0.159051 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.641633D-01 + MO Center= -6.5D-15, -2.8D-14, 3.2D-14, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.069645 1 Sb s 5 -1.960590 1 Sb s + 34 -1.280417 1 Sb dxx 37 -1.280417 1 Sb dyy + 39 -1.280417 1 Sb dzz 28 -0.475247 1 Sb dxx + 31 -0.475247 1 Sb dyy 33 -0.475247 1 Sb dzz + 4 -0.393744 1 Sb s 3 -0.355437 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.936232D-01 + MO Center= -1.6D-15, 9.6D-15, -3.8D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.341012 1 Sb pz 21 1.205473 1 Sb pz + 15 -0.487783 1 Sb pz 17 -0.330346 1 Sb py + 20 -0.296958 1 Sb py 12 0.212113 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.936232D-01 + MO Center= 1.1D-14, 1.7D-14, 3.4D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.147129 1 Sb py 20 1.031187 1 Sb py + 16 0.721446 1 Sb px 19 0.648528 1 Sb px + 14 -0.417260 1 Sb py 18 0.267940 1 Sb pz + 13 -0.262421 1 Sb px 21 0.240859 1 Sb pz + 11 0.181445 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.936232D-01 + MO Center= -2.6D-15, 1.6D-15, 7.0D-17, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.177691 1 Sb px 19 1.058660 1 Sb px + 17 -0.695088 1 Sb py 20 -0.624834 1 Sb py + 13 -0.428377 1 Sb px 14 0.252833 1 Sb py + 18 -0.195135 1 Sb pz 10 0.186280 1 Sb px + 21 -0.175413 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 4.131228D-01 + MO Center= 1.0D-14, -1.1D-15, 1.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.289127 1 Sb dxy 36 -1.245481 1 Sb dxz + 29 -0.396853 1 Sb dxy 30 0.383416 1 Sb dxz + 38 -0.223949 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 4.131228D-01 + MO Center= 3.2D-15, -1.4D-15, 9.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.206622 1 Sb dxz 35 1.012041 1 Sb dxy + 38 -0.884906 1 Sb dyz 30 -0.371454 1 Sb dxz + 29 -0.311553 1 Sb dxy 32 0.272415 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 4.131228D-01 + MO Center= 3.7D-15, 2.8D-14, -6.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.558849 1 Sb dyz 35 0.759702 1 Sb dxy + 36 0.506029 1 Sb dxz 32 -0.479886 1 Sb dyz + 29 -0.233871 1 Sb dxy 26 0.159548 1 Sb dyz + 30 -0.155779 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 4.131228D-01 + MO Center= -8.5D-16, 5.6D-16, 1.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.015504 1 Sb dxx 39 -0.713589 1 Sb dzz + 28 -0.312619 1 Sb dxx 37 -0.301915 1 Sb dyy + 33 0.219676 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 4.131228D-01 + MO Center= -3.2D-16, 2.0D-15, 3.6D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.998293 1 Sb dyy 39 -0.760613 1 Sb dzz + 31 -0.307321 1 Sb dyy 34 -0.237680 1 Sb dxx + 33 0.234152 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 9.652212D-01 + MO Center= -2.6D-16, -1.8D-15, 2.6D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.728380 1 Sb s 34 -2.606930 1 Sb dxx + 37 -2.606930 1 Sb dyy 39 -2.606930 1 Sb dzz + 28 -1.103610 1 Sb dxx 31 -1.103610 1 Sb dyy + 33 -1.103610 1 Sb dzz 5 0.864996 1 Sb s + 4 -0.622592 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 5 6 8 7 9 14 + overlap 1.000 1.000 0.738 0.736 0.674 1.000 0.830 0.946 0.882 0.756 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 13 11 15 18 16 17 20 21 + overlap 0.879 0.758 0.832 0.620 1.000 0.888 0.901 0.824 0.837 0.576 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 21 23 24 27 26 25 28 29 31 + overlap 0.704 0.596 0.633 0.998 0.827 0.894 0.808 0.997 0.800 0.870 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 33 32 34 36 35 37 38 39 + overlap 0.730 0.883 0.761 0.674 0.749 0.749 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7553 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.05E-4 3.06E-4 3.07E-4 5.11E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.24 0.0 0.0 0.0 +dft:xcrho 54 63 90 0.39 0.40 0.42 0.39 0.40 0.42 4.62E-3 0.0 0.0 0.0 +dft:tabcd 54 63 90 0.24 0.26 0.27 0.25 0.26 0.28 3.08E-3 0.0 0.0 0.0 +dft:ebf 54 63 90 6.10E-2 6.60E-2 7.40E-2 6.12E-2 6.43E-2 7.08E-2 7.87E-4 0.0 0.0 0.0 +dft:excf 54 63 90 4.20E-2 4.47E-2 4.70E-2 4.17E-2 4.49E-2 4.86E-2 5.40E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 3.33E-3 3.33E-3 3.34E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.79E-5 5.05E-5 5.41E-5 9.02E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.75E-3 4.00E-3 1.95E-3 1.95E-3 1.95E-3 1.63E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 6.17E-3 6.17E-3 6.17E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.24 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.50E-3 6.00E-3 5.69E-3 5.80E-3 5.85E-3 6.43E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.00E-3 1.10E-2 1.30E-2 1.29E-2 1.30E-2 1.30E-2 1.30E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s + + + Task times cpu: 1.6s wall: 1.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm06 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F T F F F 1.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M06 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 85.6 + Time prior to 1st pass: 85.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6316.1606602952 -6.32D+03 1.25D-02 2.15D-02 85.8 + 9.58D-03 1.48D-02 + d= 0,ls=0.0,diis 2 -6316.1799151409 -1.93D-02 2.93D-03 1.65D-03 86.1 + 1.69D-03 9.89D-04 + d= 0,ls=0.0,diis 3 -6316.1811811443 -1.27D-03 1.20D-03 9.69D-05 86.3 + 1.58D-03 7.31D-05 + d= 0,ls=0.0,diis 4 -6316.1813579940 -1.77D-04 2.70D-04 2.81D-06 86.6 + 1.08D-03 1.39D-05 + d= 0,ls=0.0,diis 5 -6316.1813781862 -2.02D-05 3.16D-05 1.10D-07 86.8 + 2.48D-04 4.82D-07 + d= 0,ls=0.0,diis 6 -6316.1813788059 -6.20D-07 2.06D-06 4.86D-10 87.0 + 7.04D-06 1.71D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6316.181378805917 + One electron energy = -8693.221958121610 + Coulomb energy = 2544.202080940280 + Exchange-Corr. energy = -167.161501624586 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000055942 + + Total iterative time = 1.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.087923D+01 + MO Center= 2.7D-16, 5.8D-16, -5.2D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.096919 1 Sb dxy 26 0.679653 1 Sb dyz + 27 -0.617135 1 Sb dzz 25 0.441001 1 Sb dyy + 24 0.297093 1 Sb dxz 22 0.176134 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-6.118388D+00 + MO Center= -3.5D-16, 3.6D-17, 1.2D-14, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.184303 1 Sb s 3 0.702354 1 Sb s + 2 -0.259484 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.504740D+00 + MO Center= 1.9D-16, 4.2D-16, 4.1D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.998838 1 Sb py 13 0.608268 1 Sb px + 11 -0.587954 1 Sb py 10 -0.358050 1 Sb px + 8 -0.171741 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.504740D+00 + MO Center= 1.4D-15, -5.8D-16, 3.7D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.986608 1 Sb px 14 -0.615057 1 Sb py + 10 -0.580755 1 Sb px 11 0.362046 1 Sb py + 7 -0.169639 1 Sb px 15 -0.155882 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-4.504740D+00 + MO Center= -2.1D-15, -9.4D-17, -7.2D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.159038 1 Sb pz 12 -0.682253 1 Sb pz + 9 -0.199286 1 Sb pz 13 0.180567 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.744958D+00 + MO Center= -1.4D-15, -3.7D-16, 1.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.888456 1 Sb dyy 28 0.832398 1 Sb dxx + 29 -0.651900 1 Sb dxy 25 0.324653 1 Sb dyy + 22 -0.304169 1 Sb dxx 23 0.238213 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.744958D+00 + MO Center= -7.1D-17, -4.4D-17, 3.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.722331 1 Sb dxy 23 -0.629362 1 Sb dxy + 31 -0.336110 1 Sb dyy 28 0.313368 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.744958D+00 + MO Center= -7.0D-18, 1.5D-16, -9.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.840139 1 Sb dyz 26 -0.672411 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.744958D+00 + MO Center= 5.5D-16, -8.1D-17, -1.1D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.837774 1 Sb dxz 24 -0.671546 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.744958D+00 + MO Center= -1.9D-16, 6.6D-16, -2.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.061751 1 Sb dzz 28 -0.583888 1 Sb dxx + 31 -0.477864 1 Sb dyy 27 -0.387978 1 Sb dzz + 22 0.213360 1 Sb dxx 25 0.174618 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-7.072541D-01 + MO Center= -5.1D-15, 1.4D-16, 2.8D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.699392 1 Sb s 6 0.413292 1 Sb s + 4 0.377515 1 Sb s 3 0.221257 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.507343D-01 + MO Center= 6.4D-15, 1.0D-15, -4.2D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.916335 1 Sb pz 15 -0.450375 1 Sb pz + 21 -0.220102 1 Sb pz 12 0.201480 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.507343D-01 + MO Center= 6.4D-15, 5.8D-15, 9.3D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.790717 1 Sb py 16 0.463073 1 Sb px + 14 -0.388634 1 Sb py 13 -0.227598 1 Sb px + 20 -0.189929 1 Sb py 11 0.173860 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-3.507343D-01 + MO Center= 1.5D-14, -2.2D-14, 6.1D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.790717 1 Sb px 17 -0.463073 1 Sb py + 13 -0.388634 1 Sb px 14 0.227598 1 Sb py + 19 -0.189929 1 Sb px 10 0.173860 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.603339D-01 + MO Center= -2.8D-13, 8.6D-15, 8.7D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.436686 1 Sb s 5 -1.846262 1 Sb s + 34 -1.435114 1 Sb dxx 37 -1.435114 1 Sb dyy + 39 -1.435114 1 Sb dzz 28 -0.567258 1 Sb dxx + 31 -0.567258 1 Sb dyy 33 -0.567258 1 Sb dzz + 4 -0.447052 1 Sb s 3 -0.342933 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.849027D-01 + MO Center= 9.1D-15, 3.5D-16, -8.6D-12, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.352745 1 Sb pz 18 1.176317 1 Sb pz + 15 -0.391019 1 Sb pz 12 0.167671 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.849027D-01 + MO Center= 6.1D-15, -4.5D-14, -1.3D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.341525 1 Sb py 17 1.166560 1 Sb py + 14 -0.387776 1 Sb py 19 -0.173947 1 Sb px + 11 0.166280 1 Sb py 16 -0.151261 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.849027D-01 + MO Center= 2.3D-13, 1.8D-14, -1.9D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.341514 1 Sb px 16 1.166551 1 Sb px + 13 -0.387773 1 Sb px 20 0.173945 1 Sb py + 10 0.166279 1 Sb px 17 0.151259 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.228091D-01 + MO Center= -1.7D-14, 2.2D-14, -3.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.771403 1 Sb dxy 29 -0.560728 1 Sb dxy + 36 -0.344483 1 Sb dxz 23 0.186795 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 3.228091D-01 + MO Center= -4.0D-16, 4.3D-15, -1.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.797648 1 Sb dyz 32 -0.569036 1 Sb dyz + 26 0.189562 1 Sb dyz 36 -0.170369 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.228091D-01 + MO Center= 2.1D-14, 5.4D-15, 1.6D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.764946 1 Sb dxz 30 -0.558684 1 Sb dxz + 35 0.350237 1 Sb dxy 24 0.186114 1 Sb dxz + 38 0.158176 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.228091D-01 + MO Center= 3.6D-15, -4.9D-17, 3.4D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.913895 1 Sb dyy 34 0.892006 1 Sb dxx + 31 0.289289 1 Sb dyy 28 -0.282360 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 3.228091D-01 + MO Center= 4.1D-16, 3.3D-16, -9.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.042639 1 Sb dzz 34 -0.540270 1 Sb dxx + 37 -0.502369 1 Sb dyy 33 -0.330042 1 Sb dzz + 28 0.171020 1 Sb dxx 31 0.159022 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 8.524230D-01 + MO Center= 3.5D-16, 2.3D-18, 9.8D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.495640 1 Sb s 34 -2.563699 1 Sb dxx + 37 -2.563699 1 Sb dyy 39 -2.563699 1 Sb dzz + 28 -1.165280 1 Sb dxx 31 -1.165280 1 Sb dyy + 33 -1.165280 1 Sb dzz 5 1.053834 1 Sb s + 4 -0.754271 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.087596D+01 + MO Center= 2.3D-17, 1.2D-16, -1.4D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.047362 1 Sb dxy 26 -0.716113 1 Sb dyz + 27 0.654656 1 Sb dzz 22 -0.457188 1 Sb dxx + 25 -0.197468 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-6.103848D+00 + MO Center= -2.2D-16, 1.6D-16, 9.5D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.167824 1 Sb s 3 0.700707 1 Sb s + 2 -0.258995 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.489037D+00 + MO Center= 1.5D-16, -2.2D-17, 4.1D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.138235 1 Sb px 10 -0.670185 1 Sb px + 14 -0.281157 1 Sb py 7 -0.195786 1 Sb px + 11 0.165543 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.489037D+00 + MO Center= -4.4D-16, 2.9D-16, 3.7D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.132977 1 Sb py 11 -0.667089 1 Sb py + 13 0.281769 1 Sb px 8 -0.194881 1 Sb py + 10 -0.165904 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.489037D+00 + MO Center= -7.2D-17, 7.7D-16, -3.9D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.167320 1 Sb pz 12 -0.687310 1 Sb pz + 9 -0.200789 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.735116D+00 + MO Center= -2.9D-17, 1.5D-16, 1.5D-18, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.848967 1 Sb dxy 23 -0.675337 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.735116D+00 + MO Center= 7.0D-16, -3.0D-16, 1.3D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.943611 1 Sb dyy 28 0.904206 1 Sb dxx + 25 0.344655 1 Sb dyy 22 -0.330262 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.735116D+00 + MO Center= -1.5D-17, 1.4D-17, -3.4D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.791747 1 Sb dxz 24 -0.654438 1 Sb dxz + 32 -0.464865 1 Sb dyz 26 0.169793 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.735116D+00 + MO Center= 5.4D-17, 3.0D-17, -3.1D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.791426 1 Sb dyz 26 -0.654320 1 Sb dyz + 30 0.464830 1 Sb dxz 24 -0.169780 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.735116D+00 + MO Center= 8.5D-17, -9.8D-17, -4.1D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.067873 1 Sb dzz 28 -0.568374 1 Sb dxx + 31 -0.499499 1 Sb dyy 27 -0.390042 1 Sb dzz + 22 0.207599 1 Sb dxx 25 0.182443 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-5.116001D-01 + MO Center= -5.7D-15, 2.0D-15, 1.1D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.529649 1 Sb s 4 0.509722 1 Sb s + 6 0.438103 1 Sb s 3 0.215863 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-3.269119D-02 + MO Center= -6.5D-15, 4.2D-16, 2.6D-13, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.633902 1 Sb py 20 -0.508107 1 Sb py + 14 -0.352174 1 Sb py 11 0.159124 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-3.269119D-02 + MO Center= 4.9D-15, 1.6D-15, 2.5D-13, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.633902 1 Sb px 19 -0.508107 1 Sb px + 13 -0.352174 1 Sb px 10 0.159124 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-3.269119D-02 + MO Center= -1.1D-14, 3.3D-15, 3.1D-13, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.636958 1 Sb pz 21 -0.510557 1 Sb pz + 15 -0.353872 1 Sb pz 12 0.159892 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 2.314099D-01 + MO Center= 1.1D-14, -1.8D-14, 1.3D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.616843 1 Sb s 5 -2.057432 1 Sb s + 34 -1.066729 1 Sb dxx 37 -1.066729 1 Sb dyy + 39 -1.066729 1 Sb dzz 3 -0.343213 1 Sb s + 28 -0.335261 1 Sb dxx 31 -0.335261 1 Sb dyy + 33 -0.335261 1 Sb dzz 4 -0.234302 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.950425D-01 + MO Center= -2.3D-16, -2.8D-15, -1.3D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.348223 1 Sb pz 21 1.271897 1 Sb pz + 15 -0.481111 1 Sb pz 12 0.208310 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.950425D-01 + MO Center= 7.9D-15, 5.7D-15, -2.9D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.185887 1 Sb py 20 1.118752 1 Sb py + 16 0.641386 1 Sb px 19 0.605076 1 Sb px + 14 -0.423182 1 Sb py 13 -0.228877 1 Sb px + 11 0.183228 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.950425D-01 + MO Center= -3.9D-15, 3.2D-15, -2.7D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.185891 1 Sb px 19 1.118755 1 Sb px + 17 -0.641387 1 Sb py 20 -0.605077 1 Sb py + 13 -0.423183 1 Sb px 14 0.228878 1 Sb py + 10 0.183228 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.436822D-01 + MO Center= -1.2D-15, 2.6D-15, -2.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.948778 1 Sb dxx 37 -0.849467 1 Sb dyy + 28 -0.286400 1 Sb dxx 31 0.256422 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 3.436822D-01 + MO Center= -2.8D-15, 1.4D-15, -2.4D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.038218 1 Sb dzz 37 -0.605116 1 Sb dyy + 34 -0.433102 1 Sb dxx 33 -0.313399 1 Sb dzz + 31 0.182662 1 Sb dyy + + Vector 34 Occ=0.000000D+00 E= 3.436822D-01 + MO Center= 3.0D-15, -4.0D-15, 2.0D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806333 1 Sb dxy 29 -0.545264 1 Sb dxy + 23 0.180719 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.436822D-01 + MO Center= 4.1D-15, 4.6D-15, -2.3D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.487956 1 Sb dyz 36 1.024121 1 Sb dxz + 32 -0.449158 1 Sb dyz 30 -0.309144 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 3.436822D-01 + MO Center= 8.4D-15, -6.2D-15, -2.3D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.488055 1 Sb dxz 38 -1.024190 1 Sb dyz + 30 -0.449188 1 Sb dxz 32 0.309164 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 8.664793D-01 + MO Center= -5.6D-15, 6.6D-15, -8.2D-14, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.171328 1 Sb s 34 -2.732095 1 Sb dxx + 37 -2.732095 1 Sb dyy 39 -2.732095 1 Sb dzz + 28 -1.244609 1 Sb dxx 31 -1.244609 1 Sb dyy + 33 -1.244609 1 Sb dzz 5 0.833066 1 Sb s + 4 -0.820532 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 9 8 11 + overlap 1.000 1.000 0.839 0.750 0.873 1.000 0.777 0.769 0.970 0.757 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 14 12 13 15 17 16 18 20 19 + overlap 0.645 0.707 0.635 0.826 1.000 0.940 0.944 0.983 0.950 0.949 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 21 23 24 27 25 26 28 29 30 + overlap 0.979 0.978 0.999 0.999 0.976 0.790 0.790 0.991 0.976 0.791 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 34 35 36 32 33 37 38 39 + overlap 0.791 0.979 0.766 0.755 0.993 0.993 0.991 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7537 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 3.13E-4 3.16E-4 3.18E-4 5.30E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.24 0.0 0.0 0.0 +dft:xcrho 54 61 84 0.39 0.39 0.41 0.39 0.40 0.41 4.84E-3 0.0 0.0 0.0 +dft:tabcd 54 61 84 0.25 0.26 0.26 0.25 0.26 0.26 3.14E-3 0.0 0.0 0.0 +dft:ebf 54 61 84 5.70E-2 6.15E-2 6.60E-2 6.09E-2 6.40E-2 6.66E-2 7.93E-4 0.0 0.0 0.0 +dft:excf 54 61 84 9.40E-2 0.10 0.10 9.42E-2 0.10 0.10 1.24E-3 0.0 0.0 0.0 +dft:diag 13 13 13 5.00E-3 5.75E-3 6.00E-3 3.38E-3 3.39E-3 3.39E-3 2.61E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.67E-5 5.04E-5 5.41E-5 9.02E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.93E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 6.75E-3 7.00E-3 6.14E-3 6.15E-3 6.15E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.24 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.75E-3 5.00E-3 5.68E-3 5.79E-3 5.83E-3 6.40E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 9.75E-3 1.30E-2 1.22E-2 1.22E-2 1.22E-2 1.22E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.7 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 7.88D-05s + + + Task times cpu: 1.7s wall: 1.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm06-L uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F T F F F 1.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M06-L Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 87.2 + Time prior to 1st pass: 87.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6316.0841421008 -6.32D+03 1.13D-02 2.40D-02 87.5 + 6.01D-03 1.49D-02 + d= 0,ls=0.0,diis 2 -6316.1005037476 -1.64D-02 2.80D-03 1.47D-03 87.7 + 4.31D-03 1.06D-03 + d= 0,ls=0.0,diis 3 -6316.1021697236 -1.67D-03 1.57D-03 1.54D-04 88.0 + 3.96D-03 1.64D-04 + d= 0,ls=0.0,diis 4 -6316.1024835576 -3.14D-04 3.22D-04 3.38D-06 88.2 + 1.63D-03 1.70D-05 + d= 0,ls=0.0,diis 5 -6316.1024994228 -1.59D-05 3.58D-05 7.87D-08 88.5 + 1.10D-04 1.57D-07 + d= 0,ls=0.0,diis 6 -6316.1024995736 -1.51D-07 3.07D-06 4.35D-10 88.7 + 5.10D-05 1.03D-08 + d= 0,ls=0.0,diis 7 -6316.1024995817 -8.02D-09 2.16D-07 1.77D-12 88.9 + 4.14D-06 7.48D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6316.102499581658 + One electron energy = -8692.865318662645 + Coulomb energy = 2543.830621278500 + Exchange-Corr. energy = -167.067802197513 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000057384 + + Total iterative time = 1.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.088021D+01 + MO Center= 2.2D-16, -2.1D-16, -1.4D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.946645 1 Sb dzz 25 -0.483103 1 Sb dyy + 22 -0.463542 1 Sb dxx 26 0.441637 1 Sb dyz + 23 0.273008 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-6.124317D+00 + MO Center= -1.3D-16, -3.2D-16, -2.6D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.192569 1 Sb s 3 0.703233 1 Sb s + 2 -0.258977 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.513482D+00 + MO Center= -3.4D-16, 4.8D-16, 1.7D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.091929 1 Sb pz 12 -0.642615 1 Sb pz + 14 -0.376160 1 Sb py 11 0.221375 1 Sb py + 13 0.199127 1 Sb px 9 -0.187656 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.513482D+00 + MO Center= 2.1D-16, 3.7D-16, -3.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.007117 1 Sb py 11 -0.592702 1 Sb py + 13 0.545863 1 Sb px 10 -0.321248 1 Sb px + 15 0.247398 1 Sb pz 8 -0.173080 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.513482D+00 + MO Center= -1.6D-16, -7.1D-18, -8.9D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.017762 1 Sb px 10 -0.598967 1 Sb px + 14 -0.466557 1 Sb py 15 -0.346327 1 Sb pz + 11 0.274575 1 Sb py 12 0.203818 1 Sb pz + 7 -0.174910 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.754943D+00 + MO Center= -5.6D-16, 4.9D-17, 3.7D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.947533 1 Sb dxx 31 -0.821966 1 Sb dyy + 32 0.388093 1 Sb dyz 22 -0.346161 1 Sb dxx + 25 0.300288 1 Sb dyy 29 -0.243299 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.754943D+00 + MO Center= 1.8D-16, 1.4D-16, -2.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.987547 1 Sb dzz 31 -0.592893 1 Sb dyy + 29 -0.538445 1 Sb dxy 28 -0.394654 1 Sb dxx + 27 -0.360780 1 Sb dzz 32 -0.323708 1 Sb dyz + 25 0.216601 1 Sb dyy 23 0.196710 1 Sb dxy + 30 0.188547 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.754943D+00 + MO Center= -3.3D-18, 1.3D-17, -7.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.657220 1 Sb dxy 23 -0.605430 1 Sb dxy + 30 -0.466179 1 Sb dxz 33 0.329139 1 Sb dzz + 31 -0.307181 1 Sb dyy 24 0.170309 1 Sb dxz + 32 0.158926 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.754943D+00 + MO Center= -1.2D-16, -7.6D-17, -1.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.510719 1 Sb dxz 32 -0.870695 1 Sb dyz + 24 -0.551909 1 Sb dxz 29 0.541172 1 Sb dxy + 26 0.318090 1 Sb dyz 23 -0.197706 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.754943D+00 + MO Center= -5.3D-17, 8.4D-17, 4.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.535102 1 Sb dyz 30 0.923631 1 Sb dxz + 26 -0.560817 1 Sb dyz 24 -0.337429 1 Sb dxz + 28 -0.242292 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-7.146951D-01 + MO Center= -7.6D-17, 4.3D-16, 5.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.675090 1 Sb s 6 0.483041 1 Sb s + 4 0.418435 1 Sb s 3 0.224848 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.508232D-01 + MO Center= -2.9D-16, -1.0D-14, -9.3D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.662788 1 Sb py 18 0.629046 1 Sb pz + 14 -0.327364 1 Sb py 15 -0.310698 1 Sb pz + 20 -0.161666 1 Sb py 21 -0.153436 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.508232D-01 + MO Center= 1.8D-15, 2.9D-15, -2.1D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.655357 1 Sb pz 17 0.618658 1 Sb py + 15 0.323693 1 Sb pz 14 -0.305567 1 Sb py + 21 0.159854 1 Sb pz 16 0.151554 1 Sb px + 20 -0.150902 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-3.508232D-01 + MO Center= -2.5D-16, -2.7D-15, -1.4D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.901121 1 Sb px 13 -0.445081 1 Sb px + 19 -0.219800 1 Sb px 10 0.199317 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.798776D-01 + MO Center= -9.2D-15, -9.7D-13, -1.5D-12, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.014916 1 Sb s 5 -1.945518 1 Sb s + 34 -1.239706 1 Sb dxx 37 -1.239706 1 Sb dyy + 39 -1.239706 1 Sb dzz 28 -0.452263 1 Sb dxx + 31 -0.452263 1 Sb dyy 33 -0.452263 1 Sb dzz + 3 -0.341479 1 Sb s 4 -0.341007 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.302483D-01 + MO Center= 1.3D-14, -5.8D-15, -2.5D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.352252 1 Sb px 16 1.178200 1 Sb px + 13 -0.393104 1 Sb px 10 0.168713 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.302483D-01 + MO Center= -5.7D-15, -2.8D-13, 2.7D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.955293 1 Sb py 21 -0.957079 1 Sb pz + 17 0.832335 1 Sb py 18 -0.833891 1 Sb pz + 14 -0.277707 1 Sb py 15 0.278226 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.302483D-01 + MO Center= 3.6D-14, 1.2D-12, 1.2D-12, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.957110 1 Sb py 21 0.955326 1 Sb pz + 17 0.833918 1 Sb py 18 0.832364 1 Sb pz + 14 -0.278235 1 Sb py 15 -0.277716 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 3.347494D-01 + MO Center= -2.0D-15, -1.4D-15, 4.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.424900 1 Sb dyz 36 1.091762 1 Sb dxz + 32 -0.452218 1 Sb dyz 30 -0.346491 1 Sb dxz + 35 -0.200725 1 Sb dxy 26 0.150649 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 3.347494D-01 + MO Center= -6.4D-15, 5.1D-15, 4.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.393560 1 Sb dxz 38 -1.109744 1 Sb dyz + 30 -0.442272 1 Sb dxz 32 0.352198 1 Sb dyz + 35 -0.298466 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 3.347494D-01 + MO Center= -2.7D-14, 9.4D-15, 2.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.770113 1 Sb dxy 29 -0.561778 1 Sb dxy + 36 0.358775 1 Sb dxz 23 0.187147 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.347494D-01 + MO Center= -1.6D-16, 4.1D-16, 1.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.039292 1 Sb dzz 34 -0.594213 1 Sb dxx + 37 -0.445079 1 Sb dyy 33 -0.329838 1 Sb dzz + 28 0.188584 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 3.347494D-01 + MO Center= 6.4D-16, 3.8D-15, 2.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.943107 1 Sb dyy 34 -0.856982 1 Sb dxx + 31 -0.299312 1 Sb dyy 28 0.271979 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 9.151561D-01 + MO Center= 3.1D-18, 4.5D-14, 3.4D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.816424 1 Sb s 34 -2.631707 1 Sb dxx + 37 -2.631707 1 Sb dyy 39 -2.631707 1 Sb dzz + 28 -1.126645 1 Sb dxx 31 -1.126645 1 Sb dyy + 33 -1.126645 1 Sb dzz 5 0.851619 1 Sb s + 4 -0.655267 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.087649D+01 + MO Center= -8.4D-17, -1.5D-17, -1.6D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.443701 1 Sb dxz 23 -0.494892 1 Sb dxy + 25 -0.419143 1 Sb dyy 22 0.338304 1 Sb dxx + 26 0.209712 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-6.105735D+00 + MO Center= 1.3D-16, 8.0D-17, -3.8D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.180518 1 Sb s 3 0.701914 1 Sb s + 2 -0.258627 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.493084D+00 + MO Center= 6.0D-16, 2.8D-16, 6.3D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171130 1 Sb px 10 -0.689426 1 Sb px + 7 -0.201349 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-4.493084D+00 + MO Center= -9.8D-17, 1.2D-16, 4.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.895245 1 Sb py 15 -0.755040 1 Sb pz + 11 -0.527016 1 Sb py 12 0.444480 1 Sb pz + 8 -0.153917 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.493084D+00 + MO Center= 1.5D-16, -4.7D-16, -7.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.895307 1 Sb pz 14 0.755120 1 Sb py + 12 -0.527053 1 Sb pz 11 -0.444527 1 Sb py + 9 -0.153928 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.739529D+00 + MO Center= -4.3D-16, -5.9D-16, 1.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.979818 1 Sb dxx 31 -0.795487 1 Sb dyy + 22 -0.357827 1 Sb dxx 32 0.315534 1 Sb dyz + 25 0.290510 1 Sb dyy 29 0.190328 1 Sb dxy + 33 -0.184330 1 Sb dzz 30 -0.163512 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.739529D+00 + MO Center= 2.4D-16, 1.7D-16, 6.8D-18, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.026555 1 Sb dzz 31 -0.707768 1 Sb dyy + 27 -0.374896 1 Sb dzz 28 -0.318787 1 Sb dxx + 25 0.258475 1 Sb dyy 29 -0.218407 1 Sb dxy + 32 -0.176501 1 Sb dyz 30 0.156708 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.739529D+00 + MO Center= 1.8D-16, -1.1D-16, 1.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.334182 1 Sb dxy 30 -1.225553 1 Sb dxz + 23 -0.487240 1 Sb dxy 24 0.447570 1 Sb dxz + 28 -0.182850 1 Sb dxx 33 0.176941 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.739529D+00 + MO Center= -2.5D-16, 2.0D-16, 8.7D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.403105 1 Sb dyz 30 -0.864769 1 Sb dxz + 29 -0.791419 1 Sb dxy 26 -0.512411 1 Sb dyz + 24 0.315812 1 Sb dxz 23 0.289025 1 Sb dxy + 28 -0.154926 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.739529D+00 + MO Center= -2.3D-16, -6.4D-16, 1.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.145494 1 Sb dyz 30 1.055966 1 Sb dxz + 29 0.962212 1 Sb dxy 26 -0.418332 1 Sb dyz + 24 -0.385637 1 Sb dxz 23 -0.351398 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-5.397277D-01 + MO Center= 4.7D-16, -5.7D-16, 3.4D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.798643 1 Sb s 5 0.494894 1 Sb s + 4 0.482061 1 Sb s 3 0.206973 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-4.696667D-02 + MO Center= -4.9D-15, -1.2D-15, 5.3D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.547239 1 Sb px 19 -0.477090 1 Sb px + 13 -0.310553 1 Sb px 17 0.207924 1 Sb py + 20 -0.181271 1 Sb py 18 -0.179143 1 Sb pz + 21 0.156179 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-4.696667D-02 + MO Center= -4.4D-16, -8.5D-17, -1.0D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.403634 1 Sb py 18 -0.369600 1 Sb pz + 20 -0.351894 1 Sb py 21 0.322223 1 Sb pz + 16 -0.274353 1 Sb px 19 0.239185 1 Sb px + 14 -0.229059 1 Sb py 15 0.209745 1 Sb pz + 13 0.155693 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-4.696667D-02 + MO Center= 1.6D-15, -2.8D-15, -3.6D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.453980 1 Sb pz 17 0.410660 1 Sb py + 21 -0.395786 1 Sb pz 20 -0.358019 1 Sb py + 15 -0.257629 1 Sb pz 14 -0.233046 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.906820D-01 + MO Center= 8.1D-16, 1.8D-15, -1.1D-14, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.832726 1 Sb s 5 -2.010447 1 Sb s + 34 -1.175206 1 Sb dxx 37 -1.175206 1 Sb dyy + 39 -1.175206 1 Sb dzz 28 -0.417344 1 Sb dxx + 31 -0.417344 1 Sb dyy 33 -0.417344 1 Sb dzz + 3 -0.356183 1 Sb s 4 -0.347551 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 3.211148D-01 + MO Center= 1.1D-15, -7.7D-15, 8.0D-15, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.024724 1 Sb pz 21 0.951390 1 Sb pz + 17 -0.886365 1 Sb py 20 -0.822932 1 Sb py + 15 -0.368648 1 Sb pz 14 0.318873 1 Sb py + 12 0.159846 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 3.211148D-01 + MO Center= 1.2D-16, 8.4D-15, 7.2D-15, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.029761 1 Sb py 20 0.956066 1 Sb py + 18 0.887311 1 Sb pz 21 0.823811 1 Sb pz + 14 -0.370460 1 Sb py 15 -0.319213 1 Sb pz + 11 0.160632 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 3.211148D-01 + MO Center= -1.2D-15, 7.9D-17, -2.7D-16, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.354533 1 Sb px 19 1.257596 1 Sb px + 13 -0.487298 1 Sb px 10 0.211293 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 4.108928D-01 + MO Center= 2.2D-15, 1.6D-15, -3.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.630264 1 Sb dxz 35 -0.617304 1 Sb dxy + 30 -0.500668 1 Sb dxz 38 0.473730 1 Sb dyz + 29 0.189579 1 Sb dxy 24 0.166168 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 4.108928D-01 + MO Center= -1.8D-15, -1.4D-15, -1.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.669905 1 Sb dxy 29 -0.512842 1 Sb dxy + 36 0.492241 1 Sb dxz 38 0.482040 1 Sb dyz + 23 0.170208 1 Sb dxy 30 -0.151171 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 4.108928D-01 + MO Center= -5.8D-16, 2.1D-15, 5.9D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.675250 1 Sb dyz 36 -0.602647 1 Sb dxz + 32 -0.514483 1 Sb dyz 35 -0.305939 1 Sb dxy + 30 0.185078 1 Sb dxz 26 0.170753 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 4.108928D-01 + MO Center= 6.1D-18, 1.1D-15, 1.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.901586 1 Sb dyy 39 -0.904850 1 Sb dzz + 31 -0.276885 1 Sb dyy 33 0.277887 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 4.108928D-01 + MO Center= 2.3D-15, -8.2D-16, 7.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.042946 1 Sb dxx 37 -0.524300 1 Sb dyy + 39 -0.518646 1 Sb dzz 28 -0.320298 1 Sb dxx + 31 0.161017 1 Sb dyy 33 0.159281 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 1.003434D+00 + MO Center= 1.3D-15, 4.2D-16, -8.2D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.904860 1 Sb s 34 -2.644947 1 Sb dxx + 37 -2.644947 1 Sb dyy 39 -2.644947 1 Sb dzz + 28 -1.097200 1 Sb dxx 31 -1.097200 1 Sb dyy + 33 -1.097200 1 Sb dzz 5 0.773869 1 Sb s + 4 -0.593298 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 9 8 12 + overlap 1.000 1.000 0.694 0.719 0.973 1.000 0.799 0.748 0.949 0.789 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 10 11 13 15 17 18 16 19 20 + overlap 0.830 0.922 0.986 0.910 1.000 0.848 0.716 0.868 0.961 0.976 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 27 26 25 28 31 29 + overlap 0.849 0.888 0.857 0.998 0.969 0.783 0.784 0.997 0.968 0.966 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 34 33 35 36 37 38 39 + overlap 0.969 0.790 0.799 0.956 0.824 0.823 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7555 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 0.0 7.50E-4 1.00E-3 3.67E-4 3.68E-4 3.69E-4 5.27E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 7 7 7 1.7 1.7 1.7 1.7 1.7 1.7 0.24 0.0 0.0 0.0 +dft:xcrho 56 73 112 0.45 0.46 0.48 0.45 0.46 0.48 4.25E-3 0.0 0.0 0.0 +dft:tabcd 56 73 112 0.29 0.30 0.31 0.29 0.30 0.31 2.79E-3 0.0 0.0 0.0 +dft:ebf 56 73 112 7.60E-2 7.75E-2 8.00E-2 7.15E-2 7.46E-2 7.73E-2 6.90E-4 0.0 0.0 0.0 +dft:excf 56 73 112 0.11 0.12 0.12 0.11 0.12 0.12 1.09E-3 0.0 0.0 0.0 +dft:diag 15 15 15 3.00E-3 3.00E-3 3.00E-3 3.85E-3 3.85E-3 3.85E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 5.60E-5 5.82E-5 6.18E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 14 14 14 4.00E-3 4.75E-3 5.00E-3 2.31E-3 2.31E-3 2.32E-3 1.65E-4 0.0 0.0 0.0 +dft:diis 7 7 7 7.00E-3 8.00E-3 9.00E-3 7.25E-3 7.25E-3 7.26E-3 1.04E-3 0.0 0.0 0.0 +dft:fockb 7 7 7 1.7 1.7 1.7 1.7 1.7 1.7 0.24 0.0 0.0 0.0 +dft:dgemm 106 106 106 3.00E-3 3.00E-3 3.00E-3 6.63E-3 6.75E-3 6.80E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.00E-3 1.10E-2 1.28E-2 1.28E-2 1.28E-2 1.28E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.9 1.9 1.9 1.9 1.9 1.9 1.9 0.0 0.0 0.0 +dft:total 1 1 1 1.9 1.9 1.9 1.9 1.9 1.9 1.9 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.66D+02 + with a timing overhead of 1.40D-04s + + + Task times cpu: 1.9s wall: 1.9s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm06-2x uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F T F F F 1.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M06-2X Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 89.2 + Time prior to 1st pass: 89.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6316.1163652385 -6.32D+03 1.17D-02 1.85D-02 89.4 + 5.48D-03 8.93D-03 + d= 0,ls=0.0,diis 2 -6316.1343106853 -1.79D-02 3.00D-03 1.95D-03 89.6 + 3.59D-03 7.73D-04 + d= 0,ls=0.0,diis 3 -6316.1359497184 -1.64D-03 1.99D-03 2.11D-04 89.9 + 1.97D-03 6.24D-05 + d= 0,ls=0.0,diis 4 -6316.1362492411 -3.00D-04 3.26D-04 3.20D-06 90.1 + 1.61D-04 3.38D-06 + d= 0,ls=0.0,diis 5 -6316.1362548889 -5.65D-06 3.04D-05 4.40D-08 90.4 + 2.69D-05 8.78D-08 + d= 0,ls=0.0,diis 6 -6316.1362549632 -7.43D-08 2.56D-06 1.23D-09 90.6 + 1.43D-06 1.81D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6316.136254963207 + One electron energy = -8693.514818992267 + Coulomb energy = 2544.494890494031 + Exchange-Corr. energy = -167.116326464971 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000053982 + + Total iterative time = 1.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.088014D+01 + MO Center= 2.7D-16, -1.4D-16, 6.2D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.543760 1 Sb dyz 23 0.726452 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-6.122168D+00 + MO Center= -1.4D-16, 1.2D-16, -3.6D-14, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.188269 1 Sb s 3 0.702157 1 Sb s + 2 -0.259643 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.507663D+00 + MO Center= 1.8D-15, 6.7D-17, 1.7D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.169174 1 Sb pz 12 -0.688753 1 Sb pz + 9 -0.201247 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.507663D+00 + MO Center= 3.7D-16, -4.4D-16, -1.4D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171746 1 Sb py 11 -0.690268 1 Sb py + 8 -0.201690 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.507663D+00 + MO Center= -1.4D-15, -2.5D-16, -1.3D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.169073 1 Sb px 10 -0.688693 1 Sb px + 7 -0.201229 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.746096D+00 + MO Center= 1.1D-16, 6.2D-17, 1.0D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.062125 1 Sb dzz 28 -0.576532 1 Sb dxx + 31 -0.485592 1 Sb dyy 27 -0.388410 1 Sb dzz + 22 0.210833 1 Sb dxx 25 0.177577 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.746096D+00 + MO Center= -1.3D-16, 3.6D-16, 7.7D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.840371 1 Sb dyz 26 -0.673008 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.746096D+00 + MO Center= 2.4D-16, 3.0D-16, 7.4D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.838405 1 Sb dxz 24 -0.672289 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.746096D+00 + MO Center= 3.9D-16, -1.8D-16, 6.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.912202 1 Sb dyy 28 0.858765 1 Sb dxx + 29 -0.487387 1 Sb dxy 25 0.333584 1 Sb dyy + 22 -0.314043 1 Sb dxx 23 0.178233 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.746096D+00 + MO Center= 3.6D-16, 7.7D-17, 6.5D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.774152 1 Sb dxy 23 -0.648792 1 Sb dxy + 31 -0.247296 1 Sb dyy 28 0.242397 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-7.127732D-01 + MO Center= 1.0D-15, -2.1D-15, -1.1D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.672102 1 Sb s 6 0.485836 1 Sb s + 4 0.410683 1 Sb s 3 0.222712 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.509164D-01 + MO Center= 6.7D-16, 1.2D-16, -4.8D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.888680 1 Sb px 13 -0.438083 1 Sb px + 17 -0.236949 1 Sb py 19 -0.208903 1 Sb px + 10 0.196288 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-3.509164D-01 + MO Center= -1.6D-15, 7.5D-16, -4.7D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.888681 1 Sb py 14 -0.438084 1 Sb py + 16 0.236950 1 Sb px 20 -0.208904 1 Sb py + 11 0.196288 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-3.509164D-01 + MO Center= -2.0D-15, 9.0D-16, 7.5D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.919727 1 Sb pz 15 -0.453388 1 Sb pz + 21 -0.216201 1 Sb pz 12 0.203145 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 2.002242D-01 + MO Center= 7.4D-13, -4.2D-13, -3.1D-12, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.866302 1 Sb s 5 -1.971124 1 Sb s + 34 -1.172985 1 Sb dxx 37 -1.172985 1 Sb dyy + 39 -1.172985 1 Sb dzz 28 -0.420080 1 Sb dxx + 31 -0.420080 1 Sb dyy 33 -0.420080 1 Sb dzz + 3 -0.341335 1 Sb s 4 -0.318652 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.409186D-01 + MO Center= 4.5D-14, 2.4D-13, 2.5D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.334749 1 Sb py 17 1.157526 1 Sb py + 14 -0.385621 1 Sb py 19 0.222667 1 Sb px + 16 0.193102 1 Sb px 11 0.165586 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 2.409186D-01 + MO Center= -5.9D-13, 8.2D-14, 2.1D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.332452 1 Sb px 16 1.155535 1 Sb px + 13 -0.384957 1 Sb px 20 -0.220804 1 Sb py + 17 -0.191487 1 Sb py 10 0.165301 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.409186D-01 + MO Center= -2.0D-13, 9.1D-14, 3.3D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.350430 1 Sb pz 18 1.171126 1 Sb pz + 15 -0.390151 1 Sb pz 12 0.167531 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 3.338501D-01 + MO Center= 1.6D-14, -6.6D-14, 2.7D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.679592 1 Sb dxy 36 -0.650009 1 Sb dxz + 29 -0.534631 1 Sb dxy 30 0.206904 1 Sb dxz + 23 0.178300 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 3.338501D-01 + MO Center= 2.5D-14, 1.8D-14, 2.2D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.532152 1 Sb dyz 36 0.927761 1 Sb dxz + 32 -0.487700 1 Sb dyz 30 -0.295316 1 Sb dxz + 35 0.233145 1 Sb dxy 26 0.162648 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 3.338501D-01 + MO Center= -2.8D-14, 5.4D-14, 2.1D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.406889 1 Sb dxz 38 -0.946598 1 Sb dyz + 35 0.622256 1 Sb dxy 30 -0.447827 1 Sb dxz + 32 0.301312 1 Sb dyz 29 -0.198070 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.338501D-01 + MO Center= -6.9D-16, -2.4D-16, 1.4D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.994609 1 Sb dyy 34 -0.768803 1 Sb dxx + 31 -0.316594 1 Sb dyy 28 0.244718 1 Sb dxx + 39 -0.225805 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 3.338501D-01 + MO Center= 4.5D-15, -9.9D-16, 2.8D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.018107 1 Sb dzz 34 -0.704607 1 Sb dxx + 33 -0.324074 1 Sb dzz 37 -0.313500 1 Sb dyy + 28 0.224283 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 9.205141D-01 + MO Center= -8.1D-15, 4.7D-15, -3.7D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.940470 1 Sb s 34 -2.662161 1 Sb dxx + 37 -2.662161 1 Sb dyy 39 -2.662161 1 Sb dzz + 28 -1.139521 1 Sb dxx 31 -1.139521 1 Sb dyy + 33 -1.139521 1 Sb dzz 5 0.806493 1 Sb s + 4 -0.665830 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.087680D+01 + MO Center= 7.4D-18, -7.9D-17, -2.3D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.629535 1 Sb dxy 24 0.526863 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-6.107030D+00 + MO Center= -1.3D-16, 1.6D-16, -1.7D-14, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.176132 1 Sb s 3 0.700876 1 Sb s + 2 -0.259309 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.489985D+00 + MO Center= -2.7D-16, 1.2D-15, 2.4D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.163274 1 Sb pz 12 -0.685472 1 Sb pz + 9 -0.200315 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.489985D+00 + MO Center= 1.0D-15, -8.0D-16, -1.0D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.945407 1 Sb py 13 -0.680206 1 Sb px + 11 -0.557091 1 Sb py 10 0.400819 1 Sb px + 8 -0.162798 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.489985D+00 + MO Center= -6.1D-17, 4.0D-16, -9.9D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.953305 1 Sb px 14 0.678312 1 Sb py + 10 -0.561746 1 Sb px 11 -0.399703 1 Sb py + 7 -0.164158 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.732065D+00 + MO Center= 2.1D-17, 1.2D-16, 2.4D-14, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.067502 1 Sb dzz 31 -0.561211 1 Sb dyy + 28 -0.506292 1 Sb dxx 27 -0.390209 1 Sb dzz + 25 0.205142 1 Sb dyy 22 0.185067 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.732065D+00 + MO Center= 2.4D-15, -3.6D-15, 1.7D-14, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.509818 1 Sb dyz 30 0.969757 1 Sb dxz + 26 -0.551891 1 Sb dyz 24 -0.354480 1 Sb dxz + 28 0.229812 1 Sb dxx 31 -0.219297 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.732065D+00 + MO Center= 6.1D-15, 4.9D-15, 1.4D-14, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.205412 1 Sb dxz 32 -1.050053 1 Sb dyz + 28 0.472995 1 Sb dxx 31 -0.455173 1 Sb dyy + 24 -0.440620 1 Sb dxz 26 0.383831 1 Sb dyz + 22 -0.172896 1 Sb dxx 25 0.166381 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.732065D+00 + MO Center= -7.9D-15, -1.8D-15, 5.6D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.013922 1 Sb dxz 28 -0.779217 1 Sb dxx + 31 0.755214 1 Sb dyy 24 -0.370624 1 Sb dxz + 22 0.284831 1 Sb dxx 25 -0.276057 1 Sb dyy + 32 -0.194448 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.732065D+00 + MO Center= -5.7D-16, -5.3D-17, 1.5D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.848560 1 Sb dxy 23 -0.675713 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-5.029494D-01 + MO Center= 3.1D-15, 3.2D-15, 2.0D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.718776 1 Sb s 5 0.557144 1 Sb s + 4 0.487631 1 Sb s 3 0.216442 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-3.569143D-02 + MO Center= 5.7D-14, -3.8D-14, -6.2D-12, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.713882 1 Sb pz 18 -0.405110 1 Sb pz + 15 0.270895 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-3.569143D-02 + MO Center= -2.6D-14, 5.3D-14, -2.2D-13, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.636550 1 Sb py 17 -0.361226 1 Sb py + 19 -0.323194 1 Sb px 14 0.241550 1 Sb py + 16 0.183405 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-3.569143D-02 + MO Center= -4.3D-14, -2.6D-14, -2.3D-13, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.636549 1 Sb px 16 -0.361226 1 Sb px + 20 0.323250 1 Sb py 13 0.241550 1 Sb px + 17 -0.183436 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.079741D-01 + MO Center= -9.4D-15, 4.5D-14, 2.2D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.418321 1 Sb s 5 -1.901997 1 Sb s + 34 -1.435723 1 Sb dxx 37 -1.435723 1 Sb dyy + 39 -1.435723 1 Sb dzz 28 -0.534265 1 Sb dxx + 31 -0.534265 1 Sb dyy 33 -0.534265 1 Sb dzz + 4 -0.408532 1 Sb s 3 -0.349039 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.364086D-01 + MO Center= 5.0D-14, -4.8D-14, 1.8D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.433785 1 Sb pz 21 1.168896 1 Sb pz + 15 -0.534439 1 Sb pz 12 0.232881 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.364086D-01 + MO Center= -3.8D-14, -2.2D-14, 1.3D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.399730 1 Sb px 19 1.141132 1 Sb px + 13 -0.521745 1 Sb px 17 0.314670 1 Sb py + 20 0.256535 1 Sb py 10 0.227350 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.364086D-01 + MO Center= -2.8D-15, 1.8D-14, 1.4D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.399481 1 Sb py 20 1.140930 1 Sb py + 14 -0.521652 1 Sb py 16 -0.313447 1 Sb px + 19 -0.255538 1 Sb px 11 0.227309 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.926695D-01 + MO Center= 2.7D-15, 3.2D-14, 5.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.780913 1 Sb dxy 29 -0.541465 1 Sb dxy + 36 0.297393 1 Sb dxz 23 0.179689 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 3.926695D-01 + MO Center= 6.7D-15, -1.4D-14, 7.6D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.740517 1 Sb dxz 30 -0.529183 1 Sb dxz + 38 -0.377240 1 Sb dyz 35 -0.302619 1 Sb dxy + 24 0.175613 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.926695D-01 + MO Center= -2.9D-16, -9.4D-17, 7.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.765724 1 Sb dyz 32 -0.536847 1 Sb dyz + 36 0.381373 1 Sb dxz 26 0.178156 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.926695D-01 + MO Center= -1.5D-16, -9.9D-16, 8.4D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.917317 1 Sb dyy 34 0.888448 1 Sb dxx + 31 0.278899 1 Sb dyy 28 -0.270122 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 3.926695D-01 + MO Center= 1.3D-16, -4.0D-16, 9.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.042559 1 Sb dzz 34 -0.546281 1 Sb dxx + 37 -0.496277 1 Sb dyy 33 -0.316977 1 Sb dzz + 28 0.166090 1 Sb dxx 31 0.150887 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 8.705938D-01 + MO Center= 2.5D-15, -3.9D-15, 6.6D-14, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.465929 1 Sb s 34 -2.561491 1 Sb dxx + 37 -2.561491 1 Sb dyy 39 -2.561491 1 Sb dzz + 28 -1.178677 1 Sb dxx 31 -1.178677 1 Sb dyy + 33 -1.178677 1 Sb dzz 5 1.068963 1 Sb s + 4 -0.786782 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 8 7 11 + overlap 1.000 1.000 0.987 0.850 0.853 1.000 0.947 0.838 0.889 0.625 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 14 10 13 15 16 17 18 19 20 + overlap 0.894 0.809 0.748 0.774 1.000 0.990 0.800 0.807 0.997 0.818 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 27 26 25 28 31 30 + overlap 0.641 0.773 0.967 0.999 0.689 0.689 0.925 0.994 0.856 0.854 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 32 34 33 35 36 37 38 39 + overlap 0.920 0.855 0.937 0.802 0.982 0.982 0.995 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7528 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.04E-4 3.06E-4 3.08E-4 5.13E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.5 1.5 1.5 1.5 0.24 0.0 0.0 0.0 +dft:xcrho 54 61 78 0.39 0.40 0.41 0.39 0.40 0.41 5.23E-3 0.0 0.0 0.0 +dft:tabcd 54 61 78 0.25 0.26 0.27 0.25 0.26 0.28 3.54E-3 0.0 0.0 0.0 +dft:ebf 54 61 78 5.60E-2 6.27E-2 7.30E-2 6.11E-2 6.41E-2 7.03E-2 9.01E-4 0.0 0.0 0.0 +dft:excf 54 61 78 9.40E-2 9.85E-2 0.11 9.35E-2 0.10 0.11 1.37E-3 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 1.50E-3 2.00E-3 3.35E-3 3.35E-3 3.36E-3 2.58E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.65E-5 4.92E-5 5.20E-5 8.66E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 4.00E-3 4.50E-3 5.00E-3 1.96E-3 1.96E-3 1.96E-3 1.63E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.50E-3 6.00E-3 6.14E-3 6.14E-3 6.15E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.5 1.5 1.5 1.5 1.5 0.24 0.0 0.0 0.0 +dft:dgemm 91 91 91 7.00E-3 7.25E-3 8.00E-3 5.70E-3 5.81E-3 5.84E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.05E-2 1.20E-2 1.23E-2 1.23E-2 1.23E-2 1.23E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 +dft:total 1 1 1 1.7 1.7 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 1.7s wall: 1.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm06-hf uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F T F F F 1.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M06-HF Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 90.8 + Time prior to 1st pass: 90.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6316.5038821548 -6.32D+03 1.32D-02 2.60D-02 91.1 + 2.79D-02 1.85D-02 + d= 0,ls=0.0,diis 2 -6316.5295190362 -2.56D-02 3.24D-03 2.64D-03 91.3 + 1.93D-02 3.60D-03 + d= 0,ls=0.0,diis 3 -6316.5314878640 -1.97D-03 2.04D-03 4.31D-04 91.6 + 8.88D-03 1.56D-03 + d= 0,ls=0.0,diis 4 -6316.5323811041 -8.93D-04 8.79D-04 3.54D-05 91.8 + 1.76D-03 7.10D-05 + d= 0,ls=0.0,diis 5 -6316.5324424962 -6.14D-05 1.62D-04 8.78D-07 92.1 + 1.25D-04 2.10D-06 + Resetting Diis + d= 0,ls=0.0,diis 6 -6316.5324446996 -2.20D-06 6.28D-05 8.16D-08 92.3 + 1.34D-04 1.06D-06 + d= 0,ls=0.0,diis 7 -6316.5324453622 -6.63D-07 3.96D-06 1.73D-09 92.5 + 5.62D-05 4.20D-08 + d= 0,ls=0.0,diis 8 -6316.5324453698 -7.60D-09 6.24D-07 1.56D-10 92.8 + 3.44D-05 1.63D-08 + d= 0,ls=0.0,diis 9 -6316.5324453776 -7.79D-09 1.98D-06 1.67D-10 93.0 + 7.57D-06 3.34D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6316.532445377575 + One electron energy = -8694.350149395066 + Coulomb energy = 2545.349041502916 + Exchange-Corr. energy = -167.531337485424 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000045593 + + Total iterative time = 2.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.087684D+01 + MO Center= 1.2D-16, -7.9D-19, 1.2D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.261188 1 Sb dyz 23 1.089837 1 Sb dxy + 24 0.358934 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-6.115519D+00 + MO Center= 4.5D-16, 4.8D-17, -1.6D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.196446 1 Sb s 3 0.702645 1 Sb s + 2 -0.260096 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.499649D+00 + MO Center= -3.2D-16, -2.0D-16, 6.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.801225 1 Sb pz 14 -0.712662 1 Sb py + 12 -0.472534 1 Sb pz 13 0.470260 1 Sb px + 11 0.420303 1 Sb py 10 -0.277342 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-4.499649D+00 + MO Center= 8.1D-16, -2.6D-17, -1.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.952713 1 Sb px 14 0.679199 1 Sb py + 10 -0.561876 1 Sb px 11 -0.400567 1 Sb py + 7 -0.164249 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.499649D+00 + MO Center= -7.4D-16, -3.0D-16, 2.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.852649 1 Sb pz 14 0.633873 1 Sb py + 12 -0.502862 1 Sb pz 13 -0.492126 1 Sb px + 11 -0.373835 1 Sb py 10 0.290238 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.738841D+00 + MO Center= 5.1D-16, -1.4D-15, -4.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.049658 1 Sb dyy 33 -0.568976 1 Sb dzz + 28 -0.480681 1 Sb dxx 25 -0.384351 1 Sb dyy + 30 0.254469 1 Sb dxz 27 0.208341 1 Sb dzz + 22 0.176010 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.738841D+00 + MO Center= 1.3D-17, 9.9D-17, -2.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.910714 1 Sb dxx 33 -0.837825 1 Sb dzz + 30 0.400756 1 Sb dxz 29 -0.351907 1 Sb dxy + 22 -0.333474 1 Sb dxx 27 0.306784 1 Sb dzz + 32 -0.173084 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.738841D+00 + MO Center= 4.7D-16, 1.4D-16, 1.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.307024 1 Sb dxy 30 1.238500 1 Sb dxz + 23 -0.478590 1 Sb dxy 24 -0.453499 1 Sb dxz + 32 0.301011 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.738841D+00 + MO Center= -4.5D-16, -7.9D-17, -3.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.118424 1 Sb dyz 30 1.095099 1 Sb dxz + 29 -0.802579 1 Sb dxy 26 0.409530 1 Sb dyz + 24 -0.400990 1 Sb dxz 33 0.296501 1 Sb dzz + 23 0.293878 1 Sb dxy 28 -0.234481 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.738841D+00 + MO Center= -6.3D-17, 8.3D-17, 3.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.419550 1 Sb dyz 29 -0.950147 1 Sb dxy + 30 0.655167 1 Sb dxz 26 -0.519793 1 Sb dyz + 23 0.347913 1 Sb dxy 24 -0.239901 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-7.214301D-01 + MO Center= 3.5D-15, 1.4D-15, -4.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.670463 1 Sb s 6 0.485581 1 Sb s + 4 0.428775 1 Sb s 3 0.225452 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.555203D-01 + MO Center= -1.3D-15, -3.3D-15, 6.1D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.731459 1 Sb py 16 0.469661 1 Sb px + 14 -0.359871 1 Sb py 18 -0.343869 1 Sb pz + 13 -0.231069 1 Sb px 15 0.169180 1 Sb pz + 11 0.161453 1 Sb py 20 -0.155488 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-3.555203D-01 + MO Center= -3.4D-17, 1.9D-15, -1.2D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.759738 1 Sb px 17 -0.535240 1 Sb py + 13 -0.373784 1 Sb px 14 0.263333 1 Sb py + 10 0.167695 1 Sb px 19 -0.161499 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.555203D-01 + MO Center= 5.2D-16, 1.1D-15, -5.0D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.863388 1 Sb pz 15 -0.424779 1 Sb pz + 16 0.275818 1 Sb px 17 0.228791 1 Sb py + 12 0.190573 1 Sb pz 21 -0.183532 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 2.292536D-01 + MO Center= 1.8D-14, -1.7D-13, 9.5D-14, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.593799 1 Sb s 5 -1.995565 1 Sb s + 34 -1.052433 1 Sb dxx 37 -1.052433 1 Sb dyy + 39 -1.052433 1 Sb dzz 28 -0.377997 1 Sb dxx + 31 -0.377997 1 Sb dyy 33 -0.377997 1 Sb dzz + 3 -0.342200 1 Sb s 4 -0.306341 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.567405D-01 + MO Center= 5.9D-14, 1.0D-14, -5.7D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.194994 1 Sb pz 18 1.023736 1 Sb pz + 19 -0.567078 1 Sb px 16 -0.485809 1 Sb px + 15 -0.340301 1 Sb pz 20 0.298879 1 Sb py + 17 0.256046 1 Sb py 13 0.161488 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.567405D-01 + MO Center= -1.8D-14, -2.0D-15, -2.0D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.222536 1 Sb px 16 1.047331 1 Sb px + 21 0.505711 1 Sb pz 18 0.433236 1 Sb pz + 13 -0.348144 1 Sb px 20 0.297620 1 Sb py + 17 0.254967 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.567405D-01 + MO Center= 6.2D-15, 1.9D-13, -7.1D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.288802 1 Sb py 17 1.104100 1 Sb py + 21 -0.393907 1 Sb pz 14 -0.367014 1 Sb py + 18 -0.337455 1 Sb pz 11 0.157759 1 Sb py + 19 -0.150809 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.353288D-01 + MO Center= -4.2D-14, -9.7D-15, 4.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.683850 1 Sb dxz 30 -0.540483 1 Sb dxz + 38 0.511145 1 Sb dyz 35 0.407050 1 Sb dxy + 24 0.180591 1 Sb dxz 32 -0.164068 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 3.353288D-01 + MO Center= -2.5D-14, -9.3D-15, 7.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.721405 1 Sb dxy 29 -0.552537 1 Sb dxy + 36 -0.489905 1 Sb dxz 38 0.243044 1 Sb dyz + 23 0.184619 1 Sb dxy 30 0.157250 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.353288D-01 + MO Center= -1.2D-16, -4.7D-15, 4.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.715218 1 Sb dyz 32 -0.550551 1 Sb dyz + 36 -0.432379 1 Sb dxz 35 -0.365224 1 Sb dxy + 26 0.183955 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.353288D-01 + MO Center= 5.9D-16, 3.8D-15, 6.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.949884 1 Sb dzz 37 -0.847592 1 Sb dyy + 33 -0.304894 1 Sb dzz 31 0.272060 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 3.353288D-01 + MO Center= -1.7D-16, -2.3D-15, 2.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.037774 1 Sb dxx 37 -0.607474 1 Sb dyy + 39 -0.430299 1 Sb dzz 28 -0.333105 1 Sb dxx + 31 0.194987 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 9.201848D-01 + MO Center= 4.1D-16, -5.9D-16, 1.3D-16, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.157752 1 Sb s 34 -2.713448 1 Sb dxx + 37 -2.713448 1 Sb dyy 39 -2.713448 1 Sb dzz + 28 -1.157099 1 Sb dxx 31 -1.157099 1 Sb dyy + 33 -1.157099 1 Sb dzz 5 0.712092 1 Sb s + 4 -0.679189 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.087353D+01 + MO Center= 2.3D-16, 4.5D-16, -3.5D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.431797 1 Sb dxy 24 -0.552701 1 Sb dxz + 27 0.441837 1 Sb dzz 22 -0.251478 1 Sb dxx + 25 -0.190360 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-6.102877D+00 + MO Center= 3.0D-16, -1.6D-16, -2.0D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.183163 1 Sb s 3 0.701227 1 Sb s + 2 -0.259773 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.483684D+00 + MO Center= -3.1D-16, -2.0D-16, -6.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.036263 1 Sb py 11 -0.611338 1 Sb py + 13 -0.522796 1 Sb px 10 0.308421 1 Sb px + 8 -0.178736 1 Sb py 15 0.151459 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.483684D+00 + MO Center= -8.4D-16, 3.9D-16, -2.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.865594 1 Sb pz 13 -0.645337 1 Sb px + 12 -0.510653 1 Sb pz 14 -0.452088 1 Sb py + 10 0.380714 1 Sb px 11 0.266707 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.483684D+00 + MO Center= -2.8D-16, -1.2D-16, 5.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.824815 1 Sb px 15 0.773242 1 Sb pz + 10 -0.486596 1 Sb px 12 -0.456171 1 Sb pz + 14 0.303105 1 Sb py 11 -0.178815 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.723299D+00 + MO Center= 2.8D-16, -5.5D-16, 2.7D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.683580 1 Sb dxy 23 -0.616177 1 Sb dxy + 30 -0.543034 1 Sb dxz 32 0.540845 1 Sb dyz + 24 0.198746 1 Sb dxz 26 -0.197945 1 Sb dyz + + Vector 20 Occ=1.000000D+00 E=-1.723299D+00 + MO Center= -2.2D-16, 5.4D-16, 1.3D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.448898 1 Sb dyz 30 -0.874173 1 Sb dxz + 29 -0.747507 1 Sb dxy 26 -0.530285 1 Sb dyz + 24 0.319940 1 Sb dxz 23 0.273582 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.723299D+00 + MO Center= -1.9D-16, -2.2D-16, -5.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.536189 1 Sb dxz 32 1.014402 1 Sb dyz + 24 -0.562233 1 Sb dxz 26 -0.371263 1 Sb dyz + 29 0.170314 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.723299D+00 + MO Center= 1.5D-17, -1.8D-16, -4.0D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.066048 1 Sb dyy 28 -0.581350 1 Sb dxx + 33 -0.484699 1 Sb dzz 25 -0.390165 1 Sb dyy + 22 0.212769 1 Sb dxx 27 0.177396 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.723299D+00 + MO Center= 3.2D-16, -1.2D-17, 1.1D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.951688 1 Sb dzz 28 0.895262 1 Sb dxx + 27 0.348310 1 Sb dzz 22 -0.327659 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-4.973943D-01 + MO Center= -9.7D-15, 8.5D-16, 9.5D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.672219 1 Sb s 4 0.571070 1 Sb s + 3 0.247179 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.197708D-01 + MO Center= -9.4D-15, -5.8D-14, -8.1D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.921626 1 Sb pz 20 0.647109 1 Sb py + 18 0.187692 1 Sb pz 19 0.160715 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-1.197708D-01 + MO Center= 9.4D-14, -8.6D-14, 4.1D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.782840 1 Sb px 20 -0.733424 1 Sb py + 21 0.378452 1 Sb pz 16 0.159428 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.197708D-01 + MO Center= 1.1D-13, 8.2D-14, -7.8D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.809510 1 Sb px 20 0.580787 1 Sb py + 21 -0.548957 1 Sb pz 16 0.164859 1 Sb px + + Vector 28 Occ=0.000000D+00 E=-4.324271D-02 + MO Center= -1.6D-13, 5.0D-14, 9.8D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.429451 1 Sb s 34 -1.916299 1 Sb dxx + 37 -1.916299 1 Sb dyy 39 -1.916299 1 Sb dzz + 5 -1.542935 1 Sb s 28 -0.833401 1 Sb dxx + 31 -0.833401 1 Sb dyy 33 -0.833401 1 Sb dzz + 4 -0.661925 1 Sb s 3 -0.331757 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.128511D-01 + MO Center= -4.4D-15, 2.9D-15, 1.0D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.447729 1 Sb pz 21 0.751354 1 Sb pz + 15 -0.590535 1 Sb pz 17 0.271787 1 Sb py + 12 0.260288 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.128511D-01 + MO Center= -2.3D-15, -3.7D-15, 3.9D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.445335 1 Sb py 20 0.750111 1 Sb py + 14 -0.589559 1 Sb py 18 -0.271554 1 Sb pz + 11 0.259858 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.128511D-01 + MO Center= -2.2D-14, 1.6D-15, 1.5D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.470619 1 Sb px 19 0.763234 1 Sb px + 13 -0.599872 1 Sb px 10 0.264404 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.334778D-01 + MO Center= 1.5D-15, 7.9D-15, -5.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.024090 1 Sb dyy 39 -0.683076 1 Sb dzz + 34 -0.341014 1 Sb dxx 31 -0.311203 1 Sb dyy + 33 0.207575 1 Sb dzz + + Vector 33 Occ=0.000000D+00 E= 3.334778D-01 + MO Center= 3.3D-15, 1.1D-15, 2.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.985632 1 Sb dxx 39 -0.788143 1 Sb dzz + 28 -0.299516 1 Sb dxx 33 0.239503 1 Sb dzz + 37 -0.197489 1 Sb dyy + + Vector 34 Occ=0.000000D+00 E= 3.334778D-01 + MO Center= -3.7D-15, 8.2D-16, -2.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.470051 1 Sb dxy 38 0.855652 1 Sb dyz + 36 -0.608354 1 Sb dxz 29 -0.446723 1 Sb dxy + 32 -0.260018 1 Sb dyz 30 0.184868 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.334778D-01 + MO Center= 1.7D-15, 8.4D-16, 1.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.698322 1 Sb dxz 30 -0.516090 1 Sb dxz + 35 0.474586 1 Sb dxy 38 0.392116 1 Sb dyz + 24 0.171464 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 3.334778D-01 + MO Center= 1.5D-15, -1.8D-15, -2.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.541879 1 Sb dyz 35 -0.936484 1 Sb dxy + 32 -0.468550 1 Sb dyz 29 0.284581 1 Sb dxy + 26 0.155669 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 6.759845D-01 + MO Center= -5.7D-16, 2.8D-16, 3.5D-16, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.464836 1 Sb s 34 -2.310967 1 Sb dxx + 37 -2.310967 1 Sb dyy 39 -2.310967 1 Sb dzz + 5 1.553436 1 Sb s 28 -1.233835 1 Sb dxx + 31 -1.233835 1 Sb dyy 33 -1.233835 1 Sb dzz + 4 -1.001185 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 9 8 13 + overlap 1.000 1.000 0.742 0.704 0.961 1.000 0.901 0.987 0.911 0.879 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 10 11 12 15 16 18 16 22 23 + overlap 0.889 0.748 0.649 0.861 1.000 0.630 0.749 0.761 0.980 0.945 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 19 21 24 30 31 29 28 29 31 + overlap 0.710 0.747 0.673 0.999 0.640 0.624 0.706 0.944 0.609 0.599 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 35 34 36 32 33 37 38 39 + overlap 0.659 0.997 0.931 0.928 0.908 0.908 0.944 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7533 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 9 9 9 0.0 0.0 0.0 4.54E-4 4.58E-4 4.60E-4 5.11E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 9 9 9 2.1 2.2 2.2 2.2 2.2 2.2 0.24 0.0 0.0 0.0 +dft:xcrho 81 94 135 0.58 0.60 0.61 0.58 0.60 0.61 4.54E-3 0.0 0.0 0.0 +dft:tabcd 81 94 135 0.38 0.39 0.40 0.38 0.39 0.40 2.97E-3 0.0 0.0 0.0 +dft:ebf 81 94 135 9.20E-2 9.77E-2 0.10 9.15E-2 9.61E-2 0.10 7.38E-4 0.0 0.0 0.0 +dft:excf 81 94 135 0.14 0.15 0.15 0.14 0.15 0.16 1.16E-3 0.0 0.0 0.0 +dft:diag 19 19 19 3.00E-3 4.25E-3 5.00E-3 4.87E-3 4.88E-3 4.88E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 9 9 9 0.0 0.0 0.0 6.79E-5 7.23E-5 7.77E-5 8.64E-6 0.0 0.0 0.0 +dft:bld12 18 18 18 3.00E-3 3.00E-3 3.00E-3 2.93E-3 2.94E-3 2.94E-3 1.63E-4 0.0 0.0 0.0 +dft:diis 9 9 9 7.00E-3 7.75E-3 8.00E-3 9.30E-3 9.30E-3 9.30E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 9 9 9 2.2 2.2 2.2 2.2 2.2 2.2 0.24 0.0 0.0 0.0 +dft:dgemm 136 136 136 1.00E-2 1.02E-2 1.10E-2 8.61E-3 8.76E-3 8.82E-3 6.49E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.00E-2 1.20E-2 1.27E-2 1.27E-2 1.27E-2 1.27E-2 0.0 0.0 0.0 +dft:scf 1 1 1 2.3 2.4 2.4 2.4 2.4 2.4 2.4 0.0 0.0 0.0 +dft:total 1 1 1 2.4 2.4 2.4 2.4 2.4 2.4 2.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 5.98D+02 + with a timing overhead of 1.79D-04s + + + Task times cpu: 2.4s wall: 2.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm08-hx uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F T F F F 1.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M08-HX Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 93.3 + Time prior to 1st pass: 93.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6314.3903554174 -6.31D+03 1.20D-02 2.69D-02 93.5 + 4.76D-03 2.15D-02 + d= 0,ls=0.0,diis 2 -6314.4078304949 -1.75D-02 3.89D-03 2.46D-03 93.7 + 2.70D-03 9.37D-04 + d= 0,ls=0.0,diis 3 -6314.4096932794 -1.86D-03 2.00D-03 2.09D-04 94.0 + 1.49D-03 1.17D-04 + d= 0,ls=0.0,diis 4 -6314.4100287678 -3.35D-04 4.75D-04 7.32D-06 94.2 + 5.64D-04 1.12D-05 + d= 0,ls=0.0,diis 5 -6314.4100491100 -2.03D-05 5.82D-05 2.97D-07 94.4 + 7.71D-05 2.30D-07 + d= 0,ls=0.0,diis 6 -6314.4100495283 -4.18D-07 2.71D-06 9.42D-10 94.7 + 2.30D-06 4.09D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6314.410049528252 + One electron energy = -8693.124141444596 + Coulomb energy = 2544.104378369034 + Exchange-Corr. energy = -165.390286452690 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000056376 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.087643D+01 + MO Center= 4.5D-16, -1.3D-16, 7.1D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.818295 1 Sb dxz 25 -0.814455 1 Sb dyy + 27 0.664273 1 Sb dzz 23 0.166794 1 Sb dxy + 22 0.150183 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-6.153744D+00 + MO Center= -1.1D-16, -9.7D-17, 1.3D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.155318 1 Sb s 3 0.701888 1 Sb s + 2 -0.258260 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.529490D+00 + MO Center= -2.5D-16, -3.1D-16, 4.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.159891 1 Sb pz 12 -0.682523 1 Sb pz + 9 -0.199390 1 Sb pz 13 0.173645 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-4.529490D+00 + MO Center= -4.6D-18, 4.7D-16, -1.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.158777 1 Sb py 11 -0.681868 1 Sb py + 8 -0.199198 1 Sb py 13 0.174180 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.529490D+00 + MO Center= -4.8D-16, 2.4D-16, -1.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.147212 1 Sb px 10 -0.675063 1 Sb px + 7 -0.197210 1 Sb px 14 -0.180926 1 Sb py + 15 -0.166604 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.749182D+00 + MO Center= -3.0D-16, 2.3D-16, 4.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.816643 1 Sb dxy 23 -0.664041 1 Sb dxy + 32 -0.172972 1 Sb dyz + + Vector 20 Occ=1.000000D+00 E=-1.749182D+00 + MO Center= 1.5D-16, 5.0D-16, -2.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.728152 1 Sb dyz 26 -0.631694 1 Sb dyz + 30 0.495863 1 Sb dxz 28 -0.204666 1 Sb dxx + 24 -0.181254 1 Sb dxz 31 0.165518 1 Sb dyy + 29 0.160473 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.749182D+00 + MO Center= 4.0D-16, -2.7D-16, 1.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.429174 1 Sb dxz 32 -0.619106 1 Sb dyz + 28 -0.526124 1 Sb dxx 24 -0.522409 1 Sb dxz + 31 0.450334 1 Sb dyy 26 0.226303 1 Sb dyz + 22 0.192315 1 Sb dxx 25 -0.164611 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.749182D+00 + MO Center= 2.5D-16, 8.5D-17, 2.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.013244 1 Sb dxz 28 0.872858 1 Sb dxx + 31 -0.506160 1 Sb dyy 24 -0.370373 1 Sb dxz + 33 -0.366699 1 Sb dzz 22 -0.319057 1 Sb dxx + 29 0.260747 1 Sb dxy 25 0.185017 1 Sb dyy + + Vector 23 Occ=1.000000D+00 E=-1.749182D+00 + MO Center= -5.1D-17, 3.2D-16, -3.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.992575 1 Sb dzz 31 -0.802748 1 Sb dyy + 27 -0.362818 1 Sb dzz 25 0.293430 1 Sb dyy + 30 0.256630 1 Sb dxz 28 -0.189828 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-6.999126D-01 + MO Center= 5.2D-16, -4.0D-16, 8.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.673067 1 Sb s 4 0.376804 1 Sb s + 6 0.320334 1 Sb s 3 0.218043 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.504781D-01 + MO Center= 1.2D-15, 5.6D-15, -2.5D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.902507 1 Sb py 14 -0.443231 1 Sb py + 20 -0.217785 1 Sb py 11 0.198126 1 Sb py + 18 0.153637 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.504781D-01 + MO Center= -1.2D-16, 1.7D-17, -1.0D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.851976 1 Sb pz 15 -0.418414 1 Sb pz + 16 0.304621 1 Sb px 21 -0.205591 1 Sb pz + 12 0.187033 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-3.504781D-01 + MO Center= -5.9D-15, 2.2D-15, -4.7D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.863325 1 Sb px 13 -0.423988 1 Sb px + 18 -0.298091 1 Sb pz 19 -0.208330 1 Sb px + 10 0.189524 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.838958D-01 + MO Center= 1.7D-14, 5.7D-14, -6.5D-15, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.371960 1 Sb s 5 -1.880422 1 Sb s + 34 -1.403976 1 Sb dxx 37 -1.403976 1 Sb dyy + 39 -1.403976 1 Sb dzz 28 -0.531020 1 Sb dxx + 31 -0.531020 1 Sb dyy 33 -0.531020 1 Sb dzz + 4 -0.397368 1 Sb s 3 -0.341007 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.050858D-01 + MO Center= 1.3D-14, -4.7D-14, -2.3D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.980249 1 Sb py 21 -0.885487 1 Sb pz + 17 0.852902 1 Sb py 18 -0.770450 1 Sb pz + 19 -0.290858 1 Sb px 14 -0.283435 1 Sb py + 15 0.256035 1 Sb pz 16 -0.253071 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.050858D-01 + MO Center= -3.5D-15, -5.3D-15, -4.4D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.001341 1 Sb pz 18 0.871253 1 Sb pz + 20 0.753494 1 Sb py 17 0.655605 1 Sb py + 19 -0.509055 1 Sb px 16 -0.442922 1 Sb px + 15 -0.289533 1 Sb pz 14 -0.217869 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.050858D-01 + MO Center= 3.9D-15, -6.9D-15, -2.1D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.218950 1 Sb px 16 1.060592 1 Sb px + 20 0.548573 1 Sb py 17 0.477306 1 Sb py + 13 -0.352454 1 Sb px 21 0.206889 1 Sb pz + 18 0.180011 1 Sb pz 14 -0.158617 1 Sb py + 10 0.151032 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.072338D-01 + MO Center= -2.7D-14, -8.1D-15, 1.0D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.042685 1 Sb dzz 34 -0.538967 1 Sb dxx + 37 -0.503718 1 Sb dyy 33 -0.328637 1 Sb dzz + 28 0.169873 1 Sb dxx 31 0.158763 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 3.072338D-01 + MO Center= -6.9D-15, 6.3D-15, -2.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.913171 1 Sb dyy 34 0.892821 1 Sb dxx + 31 0.287816 1 Sb dyy 28 -0.281402 1 Sb dxx + + Vector 34 Occ=0.000000D+00 E= 3.072338D-01 + MO Center= -1.8D-15, -2.3D-15, 9.0D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.776614 1 Sb dxy 29 -0.559959 1 Sb dxy + 38 -0.278763 1 Sb dyz 23 0.186486 1 Sb dxy + 36 0.169642 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.072338D-01 + MO Center= 8.9D-15, 3.0D-15, 7.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.694918 1 Sb dxz 38 0.621238 1 Sb dyz + 30 -0.534210 1 Sb dxz 32 -0.195804 1 Sb dyz + 24 0.177911 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 3.072338D-01 + MO Center= 1.1D-15, -4.6D-15, 1.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.673082 1 Sb dyz 36 -0.601078 1 Sb dxz + 32 -0.527327 1 Sb dyz 35 0.319916 1 Sb dxy + 30 0.189450 1 Sb dxz 26 0.175619 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 8.632927D-01 + MO Center= 1.7D-17, 4.5D-16, 1.1D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.558675 1 Sb s 34 -2.579647 1 Sb dxx + 37 -2.579647 1 Sb dyy 39 -2.579647 1 Sb dzz + 28 -1.185007 1 Sb dxx 31 -1.185007 1 Sb dyy + 33 -1.185007 1 Sb dzz 5 1.064772 1 Sb s + 4 -0.772888 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.087306D+01 + MO Center= -2.6D-17, 1.5D-16, -2.2D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.407392 1 Sb dyz 24 0.607497 1 Sb dxz + 27 -0.445151 1 Sb dzz 22 0.283390 1 Sb dxx + 25 0.161761 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-6.138400D+00 + MO Center= -1.3D-16, -7.6D-17, 9.2D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.140588 1 Sb s 3 0.700551 1 Sb s + 2 -0.257935 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.511791D+00 + MO Center= 1.8D-16, -3.3D-17, 4.6D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.973599 1 Sb pz 12 -0.572995 1 Sb pz + 13 0.499866 1 Sb px 14 0.422821 1 Sb py + 10 -0.294188 1 Sb px 11 -0.248844 1 Sb py + 9 -0.167409 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.511791D+00 + MO Center= -1.8D-16, 2.9D-17, -1.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.031462 1 Sb py 11 -0.607049 1 Sb py + 13 -0.530916 1 Sb px 10 0.312462 1 Sb px + 8 -0.177359 1 Sb py 15 -0.175366 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-4.511791D+00 + MO Center= 5.6D-16, 3.8D-16, -1.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.919131 1 Sb px 15 -0.630785 1 Sb pz + 10 -0.540939 1 Sb px 12 0.371238 1 Sb pz + 14 0.365852 1 Sb py 11 -0.215316 1 Sb py + 7 -0.158043 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.736031D+00 + MO Center= -8.7D-17, 1.7D-16, -1.0D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.029875 1 Sb dyy 28 -0.757901 1 Sb dxx + 25 -0.376278 1 Sb dyy 22 0.276909 1 Sb dxx + 33 -0.271973 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.736031D+00 + MO Center= 4.3D-16, -1.2D-16, -5.5D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.982883 1 Sb dzz 28 -0.730189 1 Sb dxx + 30 -0.523292 1 Sb dxz 27 -0.359109 1 Sb dzz + 22 0.266784 1 Sb dxx 31 -0.252694 1 Sb dyy + 24 0.191191 1 Sb dxz 29 -0.163118 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.736031D+00 + MO Center= -1.7D-16, 1.9D-17, -1.5D-18, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.685458 1 Sb dxz 24 -0.615804 1 Sb dxz + 29 0.525799 1 Sb dxy 33 0.317319 1 Sb dzz + 23 -0.192108 1 Sb dxy 28 -0.188037 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.736031D+00 + MO Center= -2.0D-16, 4.0D-16, -1.6D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.750542 1 Sb dxy 23 -0.639583 1 Sb dxy + 30 -0.535824 1 Sb dxz 32 0.278263 1 Sb dyz + 24 0.195770 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.736031D+00 + MO Center= -6.4D-17, 7.2D-17, 5.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.827582 1 Sb dyz 26 -0.667731 1 Sb dyz + 29 -0.248246 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-4.862806D-01 + MO Center= -2.4D-17, 1.2D-15, 1.4D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.586681 1 Sb s 6 0.567760 1 Sb s + 4 0.418454 1 Sb s 3 0.210328 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-3.653675D-02 + MO Center= 2.0D-15, 4.1D-15, 1.9D-15, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.733427 1 Sb px 16 -0.291972 1 Sb px + 21 0.229520 1 Sb pz 13 0.218593 1 Sb px + 20 -0.168589 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-3.653675D-02 + MO Center= -1.3D-14, -2.6D-15, 5.2D-15, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.736221 1 Sb py 17 -0.293084 1 Sb py + 19 0.221524 1 Sb px 14 0.219426 1 Sb py + 21 -0.167100 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-3.653675D-02 + MO Center= 1.9D-15, 3.5D-15, -4.6D-15, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.733767 1 Sb pz 18 -0.292107 1 Sb pz + 20 0.220393 1 Sb py 15 0.218695 1 Sb pz + 19 -0.178967 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.300644D-01 + MO Center= 2.9D-15, 3.2D-15, 1.7D-15, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.787303 1 Sb s 5 -1.790267 1 Sb s + 34 -1.611735 1 Sb dxx 37 -1.611735 1 Sb dyy + 39 -1.611735 1 Sb dzz 28 -0.649993 1 Sb dxx + 31 -0.649993 1 Sb dyy 33 -0.649993 1 Sb dzz + 4 -0.525071 1 Sb s 3 -0.350211 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.053726D-01 + MO Center= 4.9D-14, -1.3D-14, -1.6D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.410378 1 Sb py 20 1.085683 1 Sb py + 14 -0.530073 1 Sb py 16 -0.367689 1 Sb px + 19 -0.283040 1 Sb px 11 0.230699 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 2.053726D-01 + MO Center= 2.1D-15, -1.8D-16, 2.1D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.442802 1 Sb pz 21 1.110642 1 Sb pz + 15 -0.542259 1 Sb pz 12 0.236002 1 Sb pz + 16 -0.192282 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.053726D-01 + MO Center= -8.5D-15, -9.6D-15, 2.8D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.397548 1 Sb px 19 1.075806 1 Sb px + 13 -0.525251 1 Sb px 17 0.359839 1 Sb py + 20 0.276997 1 Sb py 10 0.228600 1 Sb px + 18 0.206600 1 Sb pz 21 0.159037 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 3.940251D-01 + MO Center= -3.2D-14, 1.6D-14, 4.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.675647 1 Sb dxy 29 -0.503596 1 Sb dxy + 38 -0.488369 1 Sb dyz 36 -0.465798 1 Sb dxz + 23 0.166843 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 3.940251D-01 + MO Center= -3.8D-15, -5.3D-16, -2.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.744508 1 Sb dxz 30 -0.524291 1 Sb dxz + 35 0.462806 1 Sb dxy 24 0.173699 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.940251D-01 + MO Center= 7.4D-16, 9.1D-16, 2.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.737525 1 Sb dyz 32 -0.522193 1 Sb dyz + 35 0.491206 1 Sb dxy 26 0.173004 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.940251D-01 + MO Center= -1.8D-15, -3.8D-16, 2.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.035948 1 Sb dxx 39 -0.622497 1 Sb dzz + 37 -0.413451 1 Sb dyy 28 -0.311342 1 Sb dxx + 33 0.187084 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 3.940251D-01 + MO Center= -1.5D-16, -5.2D-15, 4.6D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.957503 1 Sb dyy 39 -0.836811 1 Sb dzz + 31 -0.287766 1 Sb dyy 33 0.251494 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 8.644660D-01 + MO Center= 5.1D-17, -3.0D-16, 1.6D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.147191 1 Sb s 34 -2.479312 1 Sb dxx + 37 -2.479312 1 Sb dyy 39 -2.479312 1 Sb dzz + 5 1.236837 1 Sb s 28 -1.183730 1 Sb dxx + 31 -1.183730 1 Sb dyy 33 -1.183730 1 Sb dzz + 4 -0.820236 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 8 9 10 + overlap 1.000 1.000 0.714 0.997 0.712 1.000 0.877 0.990 0.867 0.742 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 14 10 13 15 16 17 18 22 23 + overlap 0.743 0.809 0.558 0.810 1.000 0.894 0.809 0.794 0.940 0.931 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 20 20 24 26 27 25 28 29 30 + overlap 0.749 0.677 0.735 0.999 0.795 0.675 0.693 0.996 0.668 0.676 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 36 35 32 33 34 37 38 39 + overlap 0.888 0.790 0.790 0.930 0.882 0.949 0.997 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7526 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 3.11E-4 3.14E-4 3.15E-4 5.25E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:xcrho 54 63 84 0.39 0.40 0.42 0.40 0.40 0.42 4.99E-3 0.0 0.0 0.0 +dft:tabcd 53 62 84 0.25 0.26 0.27 0.25 0.26 0.28 3.32E-3 0.0 0.0 0.0 +dft:ebf 54 63 84 6.20E-2 6.62E-2 7.10E-2 6.14E-2 6.44E-2 7.09E-2 8.44E-4 0.0 0.0 0.0 +dft:excf 53 62 84 3.10E-2 3.32E-2 3.70E-2 3.13E-2 3.37E-2 3.66E-2 4.36E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 3.33E-3 3.33E-3 3.33E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.91E-5 5.03E-5 5.39E-5 8.98E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.93E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.50E-3 6.00E-3 6.13E-3 6.13E-3 6.14E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.75E-3 5.00E-3 5.69E-3 5.79E-3 5.82E-3 6.40E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 1.00E-2 1.30E-2 1.27E-2 1.27E-2 1.27E-2 1.27E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 1.20D-04s + + + Task times cpu: 1.6s wall: 1.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm08-so uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F T F F F 1.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M08-SO Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 94.9 + Time prior to 1st pass: 94.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6314.7821031589 -6.31D+03 1.15D-02 2.69D-02 95.1 + 4.30D-03 2.08D-02 + d= 0,ls=0.0,diis 2 -6314.7986498665 -1.65D-02 3.36D-03 2.01D-03 95.4 + 1.85D-03 6.45D-04 + d= 0,ls=0.0,diis 3 -6314.7999913966 -1.34D-03 1.65D-03 1.57D-04 95.6 + 1.17D-03 7.22D-05 + d= 0,ls=0.0,diis 4 -6314.8002251053 -2.34D-04 4.34D-04 6.19D-06 95.8 + 5.53D-04 9.48D-06 + d= 0,ls=0.0,diis 5 -6314.8002427461 -1.76D-05 5.64D-05 2.44D-07 96.1 + 1.10D-04 3.01D-07 + d= 0,ls=0.0,diis 6 -6314.8002432284 -4.82D-07 2.64D-06 7.19D-10 96.3 + 2.81D-06 2.88D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6314.800243228394 + One electron energy = -8693.396224098880 + Coulomb energy = 2544.376861486421 + Exchange-Corr. energy = -165.780880615933 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000058414 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.088441D+01 + MO Center= -1.1D-16, 7.3D-17, -3.9D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.921909 1 Sb dxx 27 -0.601583 1 Sb dzz + 23 0.456865 1 Sb dxy 26 0.353620 1 Sb dyz + 25 -0.320326 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-6.164572D+00 + MO Center= -3.2D-16, 2.9D-16, -3.5D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.160391 1 Sb s 3 0.701772 1 Sb s + 2 -0.258288 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.537336D+00 + MO Center= -1.6D-16, -8.3D-16, -5.1D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171734 1 Sb py 11 -0.689734 1 Sb py + 8 -0.201512 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.537336D+00 + MO Center= -2.9D-16, -1.1D-16, 8.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.935954 1 Sb pz 13 0.705817 1 Sb px + 12 -0.550943 1 Sb pz 10 -0.415475 1 Sb px + 9 -0.160963 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-4.537336D+00 + MO Center= -1.7D-16, 1.6D-16, -2.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.935333 1 Sb px 15 -0.705963 1 Sb pz + 10 -0.550578 1 Sb px 12 0.415561 1 Sb pz + 7 -0.160856 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.754727D+00 + MO Center= 1.3D-16, 1.3D-16, -9.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.489947 1 Sb dxy 32 -0.949610 1 Sb dyz + 23 -0.544768 1 Sb dxy 26 0.347205 1 Sb dyz + 28 -0.257571 1 Sb dxx 31 0.243443 1 Sb dyy + 30 0.154033 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.754727D+00 + MO Center= -5.9D-18, 3.3D-16, -1.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.336734 1 Sb dyz 29 0.953738 1 Sb dxy + 30 0.665827 1 Sb dxz 26 -0.488748 1 Sb dyz + 23 -0.348714 1 Sb dxy 28 0.254817 1 Sb dxx + 31 -0.252352 1 Sb dyy 24 -0.243446 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.754727D+00 + MO Center= -2.2D-16, 2.7D-16, 1.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.847939 1 Sb dxx 31 -0.774109 1 Sb dyy + 30 -0.639770 1 Sb dxz 32 -0.505251 1 Sb dyz + 22 -0.310031 1 Sb dxx 29 0.291656 1 Sb dxy + 25 0.283037 1 Sb dyy 24 0.233918 1 Sb dxz + 26 0.184734 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.754727D+00 + MO Center= 2.9D-16, -1.6D-16, -4.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.576679 1 Sb dxz 32 -0.662892 1 Sb dyz + 24 -0.576479 1 Sb dxz 29 -0.422937 1 Sb dxy + 28 0.312415 1 Sb dxx 26 0.242373 1 Sb dyz + 31 -0.157928 1 Sb dyy 23 0.154638 1 Sb dxy + 33 -0.154487 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.754727D+00 + MO Center= 2.8D-16, -8.5D-17, -1.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.050154 1 Sb dzz 31 -0.620657 1 Sb dyy + 28 -0.429498 1 Sb dxx 27 -0.383967 1 Sb dzz + 25 0.226930 1 Sb dyy 30 0.186455 1 Sb dxz + 22 0.157037 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-7.038121D-01 + MO Center= 2.8D-17, 1.1D-15, 9.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.676662 1 Sb s 6 0.400922 1 Sb s + 4 0.390152 1 Sb s 3 0.220608 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.486964D-01 + MO Center= 2.9D-15, -8.6D-17, 4.0D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.697674 1 Sb py 18 -0.585144 1 Sb pz + 14 -0.344152 1 Sb py 15 0.288643 1 Sb pz + 20 -0.172050 1 Sb py 11 0.154016 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-3.486964D-01 + MO Center= 8.2D-16, 7.3D-16, 5.4D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.746275 1 Sb px 18 0.428486 1 Sb pz + 13 -0.368126 1 Sb px 17 0.302411 1 Sb py + 15 -0.211366 1 Sb pz 19 -0.184035 1 Sb px + 10 0.164745 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.486964D-01 + MO Center= 1.3D-16, 5.2D-16, -9.9D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.553159 1 Sb pz 16 0.521744 1 Sb px + 17 -0.503763 1 Sb py 15 0.272865 1 Sb pz + 13 -0.257368 1 Sb px 14 0.248499 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.825272D-01 + MO Center= -2.4D-14, 2.0D-14, 1.5D-15, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.232671 1 Sb s 5 -1.904926 1 Sb s + 34 -1.339892 1 Sb dxx 37 -1.339892 1 Sb dyy + 39 -1.339892 1 Sb dzz 28 -0.503244 1 Sb dxx + 31 -0.503244 1 Sb dyy 33 -0.503244 1 Sb dzz + 4 -0.381972 1 Sb s 3 -0.342001 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.099441D-01 + MO Center= 2.5D-14, -3.5D-14, -7.5D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.926933 1 Sb py 17 0.808758 1 Sb py + 21 0.734781 1 Sb pz 19 -0.654748 1 Sb px + 18 0.641104 1 Sb pz 16 -0.571274 1 Sb px + 14 -0.269784 1 Sb py 15 -0.213858 1 Sb pz + 13 0.190564 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.099441D-01 + MO Center= 4.4D-14, -2.3D-14, 2.9D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.059050 1 Sb pz 18 0.924032 1 Sb pz + 19 0.792429 1 Sb px 16 0.691403 1 Sb px + 15 -0.308236 1 Sb pz 20 -0.279770 1 Sb py + 17 -0.244102 1 Sb py 13 -0.230636 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.099441D-01 + MO Center= 7.9D-16, 9.5D-16, -5.7D-16, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.943571 1 Sb py 19 0.878159 1 Sb px + 17 0.823275 1 Sb py 16 0.766203 1 Sb px + 21 -0.407814 1 Sb pz 18 -0.355822 1 Sb pz + 14 -0.274626 1 Sb py 13 -0.255588 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.168852D-01 + MO Center= -3.7D-15, -2.0D-15, -1.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.445085 1 Sb dxz 35 0.994406 1 Sb dxy + 30 -0.457384 1 Sb dxz 38 0.430851 1 Sb dyz + 29 -0.314739 1 Sb dxy 24 0.152407 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.168852D-01 + MO Center= -2.5D-15, 5.8D-15, -9.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.684790 1 Sb dyz 36 -0.626026 1 Sb dxz + 32 -0.533253 1 Sb dyz 30 0.198144 1 Sb dxz + 35 0.179773 1 Sb dxy 26 0.177687 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 3.168852D-01 + MO Center= -4.2D-14, 3.2D-14, -1.3D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.497192 1 Sb dxy 36 -0.884628 1 Sb dxz + 38 -0.488462 1 Sb dyz 29 -0.473876 1 Sb dxy + 30 0.279993 1 Sb dxz 23 0.157902 1 Sb dxy + 32 0.154603 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.168852D-01 + MO Center= -2.2D-15, -7.1D-16, 6.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.025741 1 Sb dxx 37 -0.675896 1 Sb dyy + 39 -0.349845 1 Sb dzz 28 -0.324657 1 Sb dxx + 31 0.213928 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 3.168852D-01 + MO Center= -6.2D-17, -4.5D-16, 1.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.982441 1 Sb dzz 37 -0.794195 1 Sb dyy + 33 -0.310952 1 Sb dzz 31 0.251371 1 Sb dyy + 34 -0.188246 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.534004D-01 + MO Center= -2.2D-16, -1.3D-16, 5.0D-17, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.691859 1 Sb s 34 -2.618677 1 Sb dxx + 37 -2.618677 1 Sb dyy 39 -2.618677 1 Sb dzz + 28 -1.208042 1 Sb dxx 31 -1.208042 1 Sb dyy + 33 -1.208042 1 Sb dzz 5 1.016287 1 Sb s + 4 -0.806963 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.088106D+01 + MO Center= 2.2D-16, 1.2D-16, 2.3D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.852825 1 Sb dzz 22 -0.633165 1 Sb dxx + 24 0.472839 1 Sb dxz 26 -0.463531 1 Sb dyz + 23 -0.417529 1 Sb dxy 25 -0.219660 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-6.149474D+00 + MO Center= -3.5D-17, 1.2D-16, 1.3D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.146131 1 Sb s 3 0.700466 1 Sb s + 2 -0.257974 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.519641D+00 + MO Center= -2.6D-16, -3.2D-16, 1.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.114566 1 Sb pz 12 -0.656193 1 Sb pz + 13 -0.333015 1 Sb px 10 0.196061 1 Sb px + 9 -0.191732 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.519641D+00 + MO Center= 5.6D-16, -7.8D-16, -3.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.117726 1 Sb py 11 -0.658054 1 Sb py + 13 -0.271140 1 Sb px 15 -0.226934 1 Sb pz + 8 -0.192276 1 Sb py 10 0.159632 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.519641D+00 + MO Center= -7.2D-16, 2.7D-16, -1.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.090831 1 Sb px 10 -0.642220 1 Sb px + 14 0.322247 1 Sb py 15 0.283854 1 Sb pz + 11 -0.189721 1 Sb py 7 -0.187649 1 Sb px + 12 -0.167117 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.741668D+00 + MO Center= 1.8D-16, 1.3D-15, 2.7D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.060085 1 Sb dyy 28 -0.601879 1 Sb dxx + 33 -0.458206 1 Sb dzz 25 -0.387420 1 Sb dyy + 22 0.219963 1 Sb dxx 27 0.167456 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.741668D+00 + MO Center= 6.7D-16, -1.4D-16, -4.8D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.936372 1 Sb dzz 28 0.872051 1 Sb dxx + 27 0.342207 1 Sb dzz 32 0.336930 1 Sb dyz + 22 -0.318701 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.741668D+00 + MO Center= -2.3D-16, -1.7D-16, -2.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.371240 1 Sb dxy 32 1.228340 1 Sb dyz + 23 -0.501134 1 Sb dxy 26 -0.448910 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.741668D+00 + MO Center= -5.9D-16, 8.9D-17, 6.7D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.322086 1 Sb dyz 29 1.234296 1 Sb dxy + 26 0.483171 1 Sb dyz 23 -0.451087 1 Sb dxy + 33 -0.203375 1 Sb dzz 30 -0.160682 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.741668D+00 + MO Center= 3.2D-16, -7.6D-17, -2.8D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.835388 1 Sb dxz 24 -0.670762 1 Sb dxz + 32 -0.193043 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-4.908192D-01 + MO Center= 3.2D-16, -7.6D-16, -3.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.626166 1 Sb s 6 0.563581 1 Sb s + 4 0.437347 1 Sb s 3 0.219072 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.720298D-02 + MO Center= 4.8D-15, 2.9D-16, -9.1D-16, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.636467 1 Sb px 16 -0.375549 1 Sb px + 21 -0.271499 1 Sb pz 13 0.247159 1 Sb px + 18 0.160199 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.720298D-02 + MO Center= 1.7D-15, 3.5D-15, 1.4D-15, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.650624 1 Sb pz 18 -0.383902 1 Sb pz + 19 0.267345 1 Sb px 15 0.252657 1 Sb pz + 16 -0.157748 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.720298D-02 + MO Center= -6.7D-15, -1.8D-15, 8.5D-15, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.690290 1 Sb py 17 -0.407307 1 Sb py + 14 0.268060 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.637647D-01 + MO Center= -1.6D-14, -1.3D-14, 1.2D-14, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.577299 1 Sb s 5 -1.832892 1 Sb s + 34 -1.506842 1 Sb dxx 37 -1.506842 1 Sb dyy + 39 -1.506842 1 Sb dzz 28 -0.597550 1 Sb dxx + 31 -0.597550 1 Sb dyy 33 -0.597550 1 Sb dzz + 4 -0.477327 1 Sb s 3 -0.347770 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.275127D-01 + MO Center= -7.8D-16, 1.5D-14, -2.8D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.413219 1 Sb py 20 1.159950 1 Sb py + 14 -0.524510 1 Sb py 11 0.228117 1 Sb py + 18 -0.228957 1 Sb pz 21 -0.187924 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.275127D-01 + MO Center= 5.8D-17, -2.6D-15, -1.1D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.413275 1 Sb pz 21 1.159996 1 Sb pz + 15 -0.524531 1 Sb pz 17 0.229366 1 Sb py + 12 0.228126 1 Sb pz 20 0.188260 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.275127D-01 + MO Center= 1.5D-14, 7.1D-16, 2.5D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.431499 1 Sb px 19 1.174955 1 Sb px + 13 -0.531295 1 Sb px 10 0.231068 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 4.087723D-01 + MO Center= 1.2D-15, -7.8D-16, -3.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.709962 1 Sb dxz 35 0.574879 1 Sb dxy + 30 -0.516421 1 Sb dxz 29 -0.173618 1 Sb dxy + 24 0.171198 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 4.087723D-01 + MO Center= 3.8D-15, -3.1D-15, 4.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.657682 1 Sb dxy 36 -0.580511 1 Sb dxz + 29 -0.500632 1 Sb dxy 38 -0.422353 1 Sb dyz + 30 0.175319 1 Sb dxz 23 0.165964 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 4.087723D-01 + MO Center= -1.3D-15, -1.3D-15, -5.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.753874 1 Sb dyz 32 -0.529683 1 Sb dyz + 35 0.429987 1 Sb dxy 26 0.175594 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 4.087723D-01 + MO Center= -1.2D-16, 3.8D-15, -1.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.037339 1 Sb dyy 34 -0.612301 1 Sb dxx + 39 -0.425038 1 Sb dzz 31 -0.313284 1 Sb dyy + 28 0.184919 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 4.087723D-01 + MO Center= -8.0D-16, -4.1D-16, -1.6D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.952420 1 Sb dzz 34 -0.844304 1 Sb dxx + 33 -0.287638 1 Sb dzz 28 0.254986 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.628335D-01 + MO Center= -3.8D-16, -3.2D-17, 3.9D-18, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.369595 1 Sb s 34 -2.542544 1 Sb dxx + 37 -2.542544 1 Sb dyy 39 -2.542544 1 Sb dzz + 28 -1.205752 1 Sb dxx 31 -1.205752 1 Sb dyy + 33 -1.205752 1 Sb dzz 5 1.148642 1 Sb s + 4 -0.842954 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 9 8 10 + overlap 1.000 1.000 0.908 0.767 0.859 1.000 0.973 0.762 0.773 0.614 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 11 12 14 15 17 18 16 22 21 + overlap 0.757 0.818 0.701 0.803 1.000 0.959 0.757 0.795 0.887 0.886 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 23 20 24 27 26 27 28 30 30 + overlap 0.801 0.878 0.823 1.000 0.679 0.713 0.618 0.998 0.608 0.681 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 32 34 33 35 36 37 38 39 + overlap 0.697 0.920 0.938 0.981 0.723 0.723 0.998 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7516 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.03E-4 3.04E-4 3.06E-4 5.11E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:xcrho 48 61 90 0.39 0.40 0.41 0.40 0.40 0.42 4.62E-3 0.0 0.0 0.0 +dft:tabcd 48 61 90 0.25 0.26 0.27 0.25 0.26 0.27 2.99E-3 0.0 0.0 0.0 +dft:ebf 48 61 90 6.60E-2 6.92E-2 7.40E-2 6.12E-2 6.45E-2 6.74E-2 7.48E-4 0.0 0.0 0.0 +dft:excf 48 61 90 3.30E-2 3.45E-2 3.60E-2 3.14E-2 3.38E-2 3.47E-2 3.86E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.25E-3 4.00E-3 3.34E-3 3.34E-3 3.34E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.99E-5 5.36E-5 8.94E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 1.25E-3 2.00E-3 1.92E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.50E-3 7.00E-3 6.14E-3 6.15E-3 6.15E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 5.00E-3 6.00E-3 5.69E-3 5.79E-3 5.83E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 9.00E-3 9.75E-3 1.10E-2 1.27E-2 1.28E-2 1.28E-2 1.28E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 1.6s wall: 1.6s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm11 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F T F F F 1.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M11 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 96.5 + Time prior to 1st pass: 96.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.6646191886 -6.32D+03 1.54D-02 2.82D-02 96.7 + 8.27D-03 5.51D-03 + d= 0,ls=0.0,diis 2 -6315.6920086026 -2.74D-02 5.71D-03 4.03D-03 97.0 + 1.63D-03 6.29D-04 + d= 0,ls=0.0,diis 3 -6315.6951168440 -3.11D-03 2.22D-03 2.81D-04 97.2 + 1.21D-03 3.75D-05 + d= 0,ls=0.0,diis 4 -6315.6954388240 -3.22D-04 3.31D-04 8.00D-06 97.4 + 5.14D-04 5.66D-06 + d= 0,ls=0.0,diis 5 -6315.6954511745 -1.24D-05 5.66D-05 1.76D-07 97.7 + 6.36D-05 2.62D-07 + d= 0,ls=0.0,diis 6 -6315.6954515137 -3.39D-07 1.42D-06 5.70D-10 97.9 + 4.64D-06 3.78D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.695451513666 + One electron energy = -8693.855518141678 + Coulomb energy = 2544.836264664807 + Exchange-Corr. energy = -166.676198036795 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000034741 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.089624D+01 + MO Center= -8.8D-17, -8.0D-17, 9.2D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.287181 1 Sb dxz 23 0.974442 1 Sb dxy + 26 0.471473 1 Sb dyz 27 0.208953 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.132808D+00 + MO Center= -1.6D-17, 1.3D-16, 3.1D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.194372 1 Sb s 3 0.701137 1 Sb s + 2 -0.260408 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.513998D+00 + MO Center= 1.3D-16, 1.0D-16, -2.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.169584 1 Sb pz 12 -0.690103 1 Sb pz + 9 -0.201813 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.513998D+00 + MO Center= 2.8D-16, 4.0D-17, 1.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.064943 1 Sb py 11 -0.628361 1 Sb py + 13 0.484531 1 Sb px 10 -0.285893 1 Sb px + 8 -0.183757 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.513998D+00 + MO Center= -8.9D-17, 4.1D-16, -7.7D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.065016 1 Sb px 10 -0.628403 1 Sb px + 14 -0.483915 1 Sb py 11 0.285530 1 Sb py + 7 -0.183769 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.740159D+00 + MO Center= 1.6D-16, -4.6D-16, -5.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.634591 1 Sb dyz 29 -0.641600 1 Sb dxy + 26 -0.598784 1 Sb dyz 30 -0.527003 1 Sb dxz + 23 0.235031 1 Sb dxy 24 0.193052 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.740159D+00 + MO Center= -3.4D-16, 1.6D-16, -1.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.684301 1 Sb dxy 23 -0.616994 1 Sb dxy + 30 -0.521189 1 Sb dxz 32 0.490380 1 Sb dyz + 24 0.190922 1 Sb dxz 26 -0.179636 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.740159D+00 + MO Center= 3.9D-16, 1.2D-16, -1.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.667352 1 Sb dxz 32 0.644580 1 Sb dyz + 24 -0.610785 1 Sb dxz 29 0.297021 1 Sb dxy + 26 -0.236123 1 Sb dyz 28 -0.172005 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.740159D+00 + MO Center= 8.9D-17, 1.4D-16, -2.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.981959 1 Sb dxx 33 -0.790942 1 Sb dzz + 22 -0.359712 1 Sb dxx 27 0.289738 1 Sb dzz + 30 0.219165 1 Sb dxz 32 0.209305 1 Sb dyz + 31 -0.191018 1 Sb dyy 29 0.186287 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.740159D+00 + MO Center= -6.4D-17, -2.1D-16, -7.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.040247 1 Sb dyy 33 -0.690305 1 Sb dzz + 25 -0.381064 1 Sb dyy 28 -0.349943 1 Sb dxx + 27 0.252873 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-7.528186D-01 + MO Center= 4.7D-16, 2.8D-15, -1.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.678348 1 Sb s 4 0.453313 1 Sb s + 6 0.256976 1 Sb s 3 0.231658 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.776591D-01 + MO Center= -1.9D-15, -2.1D-15, -1.9D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.941641 1 Sb px 13 -0.461403 1 Sb px + 10 0.207127 1 Sb px 19 -0.170791 1 Sb px + 18 0.166542 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.776591D-01 + MO Center= -1.9D-16, -2.8D-15, 1.4D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.920340 1 Sb pz 15 -0.450966 1 Sb pz + 12 0.202442 1 Sb pz 17 -0.202912 1 Sb py + 21 -0.166927 1 Sb pz 16 -0.161982 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.776591D-01 + MO Center= -3.9D-16, 4.2D-15, -2.0D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.934479 1 Sb py 14 -0.457894 1 Sb py + 11 0.205552 1 Sb py 18 0.199187 1 Sb pz + 20 -0.169492 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 2.003533D-01 + MO Center= -4.0D-14, 1.0D-13, -7.0D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.362348 1 Sb s 5 -1.839909 1 Sb s + 34 -1.399826 1 Sb dxx 37 -1.399826 1 Sb dyy + 39 -1.399826 1 Sb dzz 28 -0.567626 1 Sb dxx + 31 -0.567626 1 Sb dyy 33 -0.567626 1 Sb dzz + 4 -0.464738 1 Sb s 3 -0.344287 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.186270D-01 + MO Center= 5.1D-15, -3.5D-14, 5.1D-15, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.275074 1 Sb px 16 1.073055 1 Sb px + 20 0.429878 1 Sb py 17 0.361769 1 Sb py + 13 -0.354276 1 Sb px 21 -0.194194 1 Sb pz + 18 -0.163426 1 Sb pz 10 0.152196 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.186270D-01 + MO Center= 2.9D-14, -1.4D-13, 2.4D-14, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.243289 1 Sb py 17 1.046305 1 Sb py + 19 -0.464121 1 Sb px 16 -0.390587 1 Sb px + 14 -0.345445 1 Sb py 21 -0.295203 1 Sb pz + 18 -0.248432 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.186270D-01 + MO Center= 2.5D-15, 1.1D-14, 4.3D-14, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.312808 1 Sb pz 18 1.104810 1 Sb pz + 15 -0.364761 1 Sb pz 20 0.343159 1 Sb py + 17 0.288790 1 Sb py 12 0.156700 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 3.252491D-01 + MO Center= -2.0D-14, 5.0D-14, 1.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.038305 1 Sb dyy 39 -0.602190 1 Sb dzz + 34 -0.436116 1 Sb dxx 31 -0.337502 1 Sb dyy + 33 0.195742 1 Sb dzz + + Vector 33 Occ=0.000000D+00 E= 3.252491D-01 + MO Center= 7.4D-15, -1.5D-15, 2.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.947140 1 Sb dxx 39 -0.851257 1 Sb dzz + 28 -0.307869 1 Sb dxx 33 0.276702 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 3.252491D-01 + MO Center= 7.0D-15, 2.3D-16, 4.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.265516 1 Sb dxz 35 -0.909872 1 Sb dxy + 38 -0.912370 1 Sb dyz 30 -0.411357 1 Sb dxz + 29 0.295755 1 Sb dxy 32 0.296567 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.252491D-01 + MO Center= -9.1D-16, 1.5D-15, 1.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.264604 1 Sb dxz 35 1.122285 1 Sb dxy + 38 0.634876 1 Sb dyz 30 -0.411061 1 Sb dxz + 29 -0.364800 1 Sb dxy 32 -0.206367 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 3.252491D-01 + MO Center= 1.2D-14, 1.4D-14, -1.7D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.423492 1 Sb dyz 35 -1.083708 1 Sb dxy + 32 -0.462708 1 Sb dyz 29 0.352260 1 Sb dxy + 36 0.247104 1 Sb dxz 26 0.154822 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 9.055903D-01 + MO Center= -1.2D-15, 3.1D-16, 4.7D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.542586 1 Sb s 34 -2.558478 1 Sb dxx + 37 -2.558478 1 Sb dyy 39 -2.558478 1 Sb dzz + 28 -1.099126 1 Sb dxx 31 -1.099126 1 Sb dyy + 33 -1.099126 1 Sb dzz 5 0.970877 1 Sb s + 4 -0.620710 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.089258D+01 + MO Center= 4.0D-16, 2.8D-17, 3.9D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.904569 1 Sb dxx 27 -0.797648 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.116034D+00 + MO Center= 1.2D-16, 2.0D-16, 2.7D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.178686 1 Sb s 3 0.699744 1 Sb s + 2 -0.260075 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.494342D+00 + MO Center= 4.2D-16, 2.0D-16, -2.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.044875 1 Sb py 11 -0.616626 1 Sb py + 13 0.373283 1 Sb px 15 0.371898 1 Sb pz + 10 -0.220290 1 Sb px 12 -0.219473 1 Sb pz + 8 -0.180345 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.494342D+00 + MO Center= -5.5D-18, 4.1D-16, 1.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.941474 1 Sb px 15 -0.689013 1 Sb pz + 10 -0.555604 1 Sb px 12 0.406616 1 Sb pz + 7 -0.162498 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.494342D+00 + MO Center= 5.8D-16, 9.1D-16, 7.2D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.869693 1 Sb pz 13 0.586258 1 Sb px + 14 -0.518987 1 Sb py 12 -0.513243 1 Sb pz + 10 -0.345976 1 Sb px 11 0.306277 1 Sb py + 9 -0.150109 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.725085D+00 + MO Center= 4.0D-16, -3.0D-17, -2.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.063538 1 Sb dzz 28 -0.532073 1 Sb dxx + 31 -0.531465 1 Sb dyy 27 -0.389399 1 Sb dzz + 22 0.194811 1 Sb dxx 25 0.194588 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.725085D+00 + MO Center= 2.0D-16, -2.1D-16, -2.5D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.647872 1 Sb dxy 32 0.740946 1 Sb dyz + 23 -0.603344 1 Sb dxy 26 -0.271286 1 Sb dyz + 31 0.190217 1 Sb dyy 28 -0.186598 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.725085D+00 + MO Center= 1.8D-16, -2.2D-16, -2.4D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.296663 1 Sb dyz 30 1.143581 1 Sb dxz + 29 -0.635750 1 Sb dxy 26 -0.474754 1 Sb dyz + 24 -0.418705 1 Sb dxz 23 0.232770 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.725085D+00 + MO Center= -4.5D-16, -8.4D-16, -9.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.091370 1 Sb dxz 32 -0.689759 1 Sb dyz + 28 0.603374 1 Sb dxx 31 -0.602914 1 Sb dyy + 29 0.538253 1 Sb dxy 24 -0.399589 1 Sb dxz + 26 0.252545 1 Sb dyz 22 -0.220916 1 Sb dxx + 25 0.220748 1 Sb dyy 23 -0.197074 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.725085D+00 + MO Center= -1.3D-15, -4.7D-16, 1.2D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.948982 1 Sb dxz 32 -0.834261 1 Sb dyz + 28 -0.673855 1 Sb dxx 31 0.673176 1 Sb dyy + 24 -0.347456 1 Sb dxz 26 0.305452 1 Sb dyz + 22 0.246722 1 Sb dxx 25 -0.246473 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-5.284159D-01 + MO Center= -5.0D-16, -4.5D-15, 1.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.622244 1 Sb s 4 0.504449 1 Sb s + 6 0.417147 1 Sb s 3 0.229818 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-3.000935D-02 + MO Center= 2.7D-15, -5.9D-16, 5.5D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.497878 1 Sb py 17 -0.356253 1 Sb py + 21 0.327095 1 Sb pz 19 0.281317 1 Sb px + 18 -0.234050 1 Sb pz 14 0.224670 1 Sb py + 16 -0.201294 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-3.000935D-02 + MO Center= 1.9D-15, -6.6D-15, -8.5D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.438492 1 Sb px 20 -0.417919 1 Sb py + 16 -0.313760 1 Sb px 17 0.299039 1 Sb py + 21 0.258999 1 Sb pz 13 0.197872 1 Sb px + 14 -0.188588 1 Sb py 18 -0.185325 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-3.000935D-02 + MO Center= 3.6D-15, 1.8D-15, -1.3D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.509844 1 Sb pz 19 -0.403234 1 Sb px + 18 -0.364815 1 Sb pz 16 0.288531 1 Sb px + 15 0.230069 1 Sb pz 13 -0.181961 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.659266D-01 + MO Center= 4.9D-14, 6.6D-15, -1.4D-15, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.767891 1 Sb s 5 -1.748744 1 Sb s + 34 -1.597462 1 Sb dxx 37 -1.597462 1 Sb dyy + 39 -1.597462 1 Sb dzz 28 -0.680615 1 Sb dxx + 31 -0.680615 1 Sb dyy 33 -0.680615 1 Sb dzz + 4 -0.578691 1 Sb s 3 -0.350218 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.157393D-01 + MO Center= -4.8D-14, -4.6D-15, -8.1D-15, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.387716 1 Sb px 19 1.178941 1 Sb px + 13 -0.513316 1 Sb px 18 0.230717 1 Sb pz + 10 0.223836 1 Sb px 21 0.196007 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.157393D-01 + MO Center= -3.7D-16, -3.8D-15, 1.9D-15, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.388491 1 Sb py 20 1.179600 1 Sb py + 14 -0.513602 1 Sb py 18 -0.248353 1 Sb pz + 11 0.223961 1 Sb py 21 -0.210989 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.157393D-01 + MO Center= -1.9D-15, 1.8D-15, 9.6D-15, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.373443 1 Sb pz 21 1.166815 1 Sb pz + 15 -0.508036 1 Sb pz 16 -0.252648 1 Sb px + 17 0.226006 1 Sb py 12 0.221534 1 Sb pz + 19 -0.214638 1 Sb px 20 0.192004 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 4.239678D-01 + MO Center= -1.3D-15, 1.0D-15, -4.1D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.012002 1 Sb dxx 37 -0.723576 1 Sb dyy + 28 -0.312987 1 Sb dxx 39 -0.288426 1 Sb dzz + 31 0.223784 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 4.239678D-01 + MO Center= 1.3D-15, 1.2D-14, 1.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.999091 1 Sb dzz 37 -0.746998 1 Sb dyy + 33 -0.308994 1 Sb dzz 34 -0.252093 1 Sb dxx + 31 0.231028 1 Sb dyy + + Vector 34 Occ=0.000000D+00 E= 4.239678D-01 + MO Center= -1.6D-15, 1.2D-15, -5.8D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.491816 1 Sb dxz 38 -1.000625 1 Sb dyz + 30 -0.461381 1 Sb dxz 32 0.309468 1 Sb dyz + 24 0.153562 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 4.239678D-01 + MO Center= -9.3D-17, -1.4D-16, -3.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.238597 1 Sb dxy 38 1.048201 1 Sb dyz + 36 0.793894 1 Sb dxz 29 -0.383067 1 Sb dxy + 32 -0.324182 1 Sb dyz 30 -0.245531 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 4.239678D-01 + MO Center= -3.5D-15, -2.5D-15, 3.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.310167 1 Sb dxy 38 -1.075391 1 Sb dyz + 36 -0.624359 1 Sb dxz 29 -0.405201 1 Sb dxy + 32 0.332591 1 Sb dyz 30 0.193098 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 9.189037D-01 + MO Center= -4.8D-16, -1.7D-16, -1.6D-17, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.149875 1 Sb s 34 -2.462024 1 Sb dxx + 37 -2.462024 1 Sb dyy 39 -2.462024 1 Sb dzz + 5 1.124093 1 Sb s 28 -1.089077 1 Sb dxx + 31 -1.089077 1 Sb dyy 33 -1.089077 1 Sb dzz + 4 -0.650795 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 9 8 10 + overlap 1.000 1.000 0.736 0.711 0.943 1.000 0.993 0.999 0.993 0.608 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 10 12 11 15 18 16 17 22 20 + overlap 0.889 0.658 0.694 0.874 1.000 0.763 0.951 0.780 0.584 0.929 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 19 19 24 26 27 25 28 29 30 + overlap 0.744 0.734 0.646 1.000 0.671 0.822 0.767 0.997 0.866 0.895 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 33 32 34 35 36 37 38 39 + overlap 0.900 0.777 0.781 0.889 0.938 0.952 0.997 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7518 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.07E-4 3.08E-4 3.09E-4 5.15E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:xcrho 48 63 90 0.39 0.40 0.41 0.39 0.40 0.41 4.61E-3 0.0 0.0 0.0 +dft:tabcd 47 62 90 0.25 0.26 0.26 0.25 0.26 0.27 2.99E-3 0.0 0.0 0.0 +dft:ebf 48 63 90 6.20E-2 6.50E-2 6.80E-2 6.13E-2 6.44E-2 6.73E-2 7.47E-4 0.0 0.0 0.0 +dft:excf 47 62 90 3.00E-2 3.57E-2 4.00E-2 3.19E-2 3.35E-2 3.44E-2 3.82E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 1.25E-3 2.00E-3 3.32E-3 3.33E-3 3.33E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 5.01E-5 5.15E-5 5.58E-5 9.30E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.93E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 6.13E-3 6.13E-3 6.14E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:dgemm 91 91 91 6.00E-3 7.25E-3 8.00E-3 5.71E-3 5.81E-3 5.85E-3 6.43E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 9.50E-3 1.20E-2 1.28E-2 1.28E-2 1.28E-2 1.28E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 1.60D-04s + + + Task times cpu: 1.6s wall: 1.6s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cm11-l uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F T F F F 1.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + M11-L Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 98.1 + Time prior to 1st pass: 98.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6313.6799791042 -6.31D+03 1.47D-02 4.57D-02 98.4 + 9.77D-03 2.98D-02 + d= 0,ls=0.0,diis 2 -6313.7070087933 -2.70D-02 5.74D-03 4.17D-03 98.6 + 2.07D-03 8.80D-04 + d= 0,ls=0.0,diis 3 -6313.7099639863 -2.96D-03 2.16D-03 2.95D-04 98.8 + 8.62D-04 4.98D-05 + d= 0,ls=0.0,diis 4 -6313.7102837116 -3.20D-04 4.51D-04 1.16D-05 99.0 + 5.68D-04 7.46D-06 + d= 0,ls=0.0,diis 5 -6313.7103026867 -1.90D-05 7.57D-05 4.14D-07 99.3 + 1.26D-04 4.10D-07 + d= 0,ls=0.0,diis 6 -6313.7103034254 -7.39D-07 4.57D-06 6.87D-10 99.5 + 6.52D-06 8.35D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6313.710303425382 + One electron energy = -8693.743739728912 + Coulomb energy = 2544.737104201356 + Exchange-Corr. energy = -164.703667897826 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000039900 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.090549D+01 + MO Center= 1.2D-16, -1.3D-16, -2.8D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.954647 1 Sb dzz 25 -0.691380 1 Sb dyy + 22 -0.263268 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-6.193805D+00 + MO Center= -4.6D-17, 1.8D-16, -6.4D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.144582 1 Sb s 3 0.702381 1 Sb s + 2 -0.257596 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.556396D+00 + MO Center= -1.2D-16, 7.0D-16, 4.8D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.160268 1 Sb px 10 -0.683146 1 Sb px + 7 -0.199651 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-4.556396D+00 + MO Center= 5.6D-16, 6.1D-16, -3.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.120776 1 Sb py 11 -0.659893 1 Sb py + 15 -0.329291 1 Sb pz 12 0.193881 1 Sb pz + 8 -0.192855 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.556396D+00 + MO Center= -1.9D-16, 1.5D-16, -2.3D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.120728 1 Sb pz 12 -0.659865 1 Sb pz + 14 0.317009 1 Sb py 9 -0.192847 1 Sb pz + 11 -0.186650 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.754233D+00 + MO Center= 8.6D-16, -8.0D-17, 3.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.508027 1 Sb dxz 24 -0.551863 1 Sb dxz + 28 0.535460 1 Sb dxx 31 -0.418423 1 Sb dyy + 32 -0.408772 1 Sb dyz 22 -0.195952 1 Sb dxx + 25 0.153122 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.754233D+00 + MO Center= -1.9D-16, -6.9D-17, 2.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.846346 1 Sb dxz 31 0.771547 1 Sb dyy + 28 -0.711625 1 Sb dxx 29 0.598921 1 Sb dxy + 32 -0.327733 1 Sb dyz 24 -0.309720 1 Sb dxz + 25 -0.282348 1 Sb dyy 22 0.260419 1 Sb dxx + 23 -0.219175 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.754233D+00 + MO Center= 1.5D-16, 1.5D-16, 1.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.398778 1 Sb dyz 29 1.101974 1 Sb dxy + 26 -0.511883 1 Sb dyz 23 -0.403268 1 Sb dxy + 30 0.267065 1 Sb dxz 31 -0.215247 1 Sb dyy + 33 0.161806 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.754233D+00 + MO Center= -3.6D-16, 8.0D-16, 1.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.182958 1 Sb dxy 32 -1.068413 1 Sb dyz + 30 -0.436850 1 Sb dxz 23 -0.432904 1 Sb dxy + 31 -0.409564 1 Sb dyy 33 0.403545 1 Sb dzz + 26 0.390986 1 Sb dyz 24 0.159865 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.754233D+00 + MO Center= -1.1D-15, -1.3D-15, 3.2D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.961602 1 Sb dzz 29 -0.647906 1 Sb dxy + 28 -0.578772 1 Sb dxx 31 -0.382830 1 Sb dyy + 30 0.374673 1 Sb dxz 27 -0.351898 1 Sb dzz + 23 0.237101 1 Sb dxy 22 0.211802 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-7.228437D-01 + MO Center= -1.6D-15, 2.2D-15, -2.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.684096 1 Sb s 4 0.363591 1 Sb s + 6 0.230243 1 Sb s 3 0.218603 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.689709D-01 + MO Center= 2.0D-14, 2.8D-17, 1.1D-14, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.774546 1 Sb py 18 -0.386305 1 Sb pz + 16 0.381237 1 Sb px 14 -0.377452 1 Sb py + 15 0.188255 1 Sb pz 13 -0.185785 1 Sb px + 11 0.168740 1 Sb py 20 -0.152195 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-3.689709D-01 + MO Center= -4.4D-15, 4.6D-15, 1.6D-14, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.792964 1 Sb pz 16 0.492157 1 Sb px + 15 -0.386427 1 Sb pz 13 -0.239838 1 Sb px + 12 0.172752 1 Sb pz 21 -0.155814 1 Sb pz + 17 0.153248 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-3.689709D-01 + MO Center= 4.6D-15, -4.2D-15, 1.2D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.711993 1 Sb px 17 -0.520662 1 Sb py + 13 -0.346969 1 Sb px 18 -0.341280 1 Sb pz + 14 0.253729 1 Sb py 15 0.166313 1 Sb pz + 10 0.155112 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 2.049820D-01 + MO Center= 1.8D-15, 1.9D-13, -4.9D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.381708 1 Sb s 5 -1.874382 1 Sb s + 34 -1.407207 1 Sb dxx 37 -1.407207 1 Sb dyy + 39 -1.407207 1 Sb dzz 28 -0.533502 1 Sb dxx + 31 -0.533502 1 Sb dyy 33 -0.533502 1 Sb dzz + 4 -0.397712 1 Sb s 3 -0.340037 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.226540D-01 + MO Center= -9.1D-15, -2.2D-13, 1.9D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.352235 1 Sb py 17 1.147996 1 Sb py + 14 -0.378444 1 Sb py 11 0.162084 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 2.226540D-01 + MO Center= 9.5D-14, 1.7D-14, 4.4D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.319437 1 Sb pz 18 1.120152 1 Sb pz + 15 -0.369265 1 Sb pz 19 0.311982 1 Sb px + 16 0.264861 1 Sb px 12 0.158153 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.226540D-01 + MO Center= -9.3D-14, 2.1D-14, 3.3D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.319208 1 Sb px 16 1.119957 1 Sb px + 13 -0.369201 1 Sb px 21 -0.306334 1 Sb pz + 18 -0.260066 1 Sb pz 10 0.158125 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.972419D-01 + MO Center= -3.5D-16, 6.8D-15, -1.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.969335 1 Sb dyy 39 -0.817734 1 Sb dzz + 31 -0.308692 1 Sb dyy 33 0.260413 1 Sb dzz + 34 -0.151601 1 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.972419D-01 + MO Center= -6.2D-15, -6.5D-16, -1.5D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.031756 1 Sb dxx 39 -0.647174 1 Sb dzz + 37 -0.384581 1 Sb dyy 28 -0.328570 1 Sb dxx + 33 0.206097 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 2.972419D-01 + MO Center= -4.2D-15, -1.3D-14, -3.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.323342 1 Sb dxy 36 1.003571 1 Sb dxz + 38 0.710009 1 Sb dyz 29 -0.421428 1 Sb dxy + 30 -0.319595 1 Sb dxz 32 -0.226108 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.972419D-01 + MO Center= -5.3D-15, -5.2D-15, 8.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.393661 1 Sb dyz 35 -1.068403 1 Sb dxy + 32 -0.443822 1 Sb dyz 36 0.422843 1 Sb dxz + 29 0.340241 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.972419D-01 + MO Center= 4.1D-15, -3.6D-15, 4.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.441042 1 Sb dxz 38 -0.903415 1 Sb dyz + 35 -0.608123 1 Sb dxy 30 -0.458910 1 Sb dxz + 32 0.287699 1 Sb dyz 29 0.193661 1 Sb dxy + 24 0.153102 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 8.709050D-01 + MO Center= -8.7D-17, 2.7D-16, 1.8D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.555943 1 Sb s 34 -2.577505 1 Sb dxx + 37 -2.577505 1 Sb dyy 39 -2.577505 1 Sb dzz + 28 -1.187449 1 Sb dxx 31 -1.187449 1 Sb dyy + 33 -1.187449 1 Sb dzz 5 1.077634 1 Sb s + 4 -0.771518 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.090205D+01 + MO Center= 3.2D-16, -2.0D-16, 6.1D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.923121 1 Sb dxx 25 -0.616401 1 Sb dyy + 23 -0.468700 1 Sb dxy 27 -0.306721 1 Sb dzz + 24 -0.303579 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-6.178455D+00 + MO Center= 2.6D-16, 4.1D-16, -6.2D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.130407 1 Sb s 3 0.701105 1 Sb s + 2 -0.257294 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.538034D+00 + MO Center= -8.8D-16, 6.7D-16, -4.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.793967 1 Sb pz 14 0.663707 1 Sb py + 13 0.551248 1 Sb px 12 -0.467556 1 Sb pz + 11 -0.390848 1 Sb py 10 -0.324623 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-4.538034D+00 + MO Center= -2.0D-16, -1.3D-15, 9.5D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.922281 1 Sb py 13 -0.649380 1 Sb px + 11 -0.543119 1 Sb py 10 0.382411 1 Sb px + 15 -0.320108 1 Sb pz 12 0.188507 1 Sb pz + 8 -0.158745 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.538034D+00 + MO Center= 3.7D-17, -2.5D-16, -7.1D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.805727 1 Sb px 15 -0.801195 1 Sb pz + 10 -0.474482 1 Sb px 12 0.471813 1 Sb pz + 14 0.289233 1 Sb py 11 -0.170325 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.740452D+00 + MO Center= 6.9D-16, -1.2D-15, -3.5D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.280428 1 Sb dyz 29 1.215944 1 Sb dxy + 26 0.468345 1 Sb dyz 23 -0.444759 1 Sb dxy + 31 -0.298556 1 Sb dyy 33 0.242085 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.740452D+00 + MO Center= 9.7D-16, 8.7D-16, 2.7D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.929923 1 Sb dyy 28 -0.771340 1 Sb dxx + 32 -0.568746 1 Sb dyz 30 -0.361558 1 Sb dxz + 25 -0.340140 1 Sb dyy 22 0.282135 1 Sb dxx + 26 0.208032 1 Sb dyz 33 -0.158584 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.740452D+00 + MO Center= -1.5D-16, -1.6D-16, -1.7D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.363266 1 Sb dxy 32 1.175688 1 Sb dyz + 23 -0.498645 1 Sb dxy 26 -0.430035 1 Sb dyz + 30 -0.285982 1 Sb dxz 31 0.172388 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.740452D+00 + MO Center= -1.6D-16, 2.0D-16, 2.2D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.384499 1 Sb dxz 33 -0.686697 1 Sb dzz + 24 -0.506412 1 Sb dxz 31 0.381912 1 Sb dyy + 28 0.304784 1 Sb dxx 29 0.286118 1 Sb dxy + 27 0.251175 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.740452D+00 + MO Center= -5.4D-17, -2.2D-17, -8.6D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.136014 1 Sb dxz 33 0.764933 1 Sb dzz + 28 -0.655883 1 Sb dxx 24 -0.415523 1 Sb dxz + 27 -0.279791 1 Sb dzz 32 0.272206 1 Sb dyz + 22 0.239904 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-4.964286D-01 + MO Center= 2.3D-15, 1.0D-15, -8.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.679171 1 Sb s 4 0.406304 1 Sb s + 6 0.311099 1 Sb s 3 0.223097 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-2.877520D-03 + MO Center= 3.0D-15, 1.5D-14, 7.4D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.514170 1 Sb py 17 0.485642 1 Sb py + 14 -0.284265 1 Sb py 21 -0.243318 1 Sb pz + 18 0.229818 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-2.877520D-03 + MO Center= -3.5D-15, 1.8D-15, -2.5D-17, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.542566 1 Sb px 16 0.512463 1 Sb px + 13 -0.299964 1 Sb px 20 -0.199137 1 Sb py + 17 0.188088 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-2.877520D-03 + MO Center= -5.8D-16, 4.7D-15, -6.3D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.524242 1 Sb pz 18 0.495156 1 Sb pz + 15 -0.289833 1 Sb pz 20 0.200382 1 Sb py + 17 -0.189264 1 Sb py 19 -0.170869 1 Sb px + 16 0.161388 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 2.041179D-01 + MO Center= -1.6D-14, 7.6D-14, -8.4D-14, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.763093 1 Sb s 5 -1.770591 1 Sb s + 34 -1.589418 1 Sb dxx 37 -1.589418 1 Sb dyy + 39 -1.589418 1 Sb dzz 28 -0.644760 1 Sb dxx + 31 -0.644760 1 Sb dyy 33 -0.644760 1 Sb dzz + 4 -0.506028 1 Sb s 3 -0.341799 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.417167D-01 + MO Center= -1.8D-14, -8.7D-15, 8.8D-14, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.348789 1 Sb pz 21 1.206831 1 Sb pz + 15 -0.488859 1 Sb pz 16 -0.280055 1 Sb px + 19 -0.250580 1 Sb px 12 0.211999 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.417167D-01 + MO Center= -1.3D-14, -5.8D-14, -8.5D-15, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.337069 1 Sb py 20 1.196344 1 Sb py + 14 -0.484611 1 Sb py 16 0.299200 1 Sb px + 19 0.267709 1 Sb px 11 0.210157 1 Sb py + 18 0.197771 1 Sb pz 21 0.176956 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.417167D-01 + MO Center= 5.0D-14, -1.3D-14, 8.2D-15, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.322284 1 Sb px 19 1.183116 1 Sb px + 13 -0.479252 1 Sb px 17 -0.331527 1 Sb py + 20 -0.296634 1 Sb py 18 0.240918 1 Sb pz + 21 0.215562 1 Sb pz 10 0.207833 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 4.124906D-01 + MO Center= -2.9D-15, -1.2D-15, -9.3D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.728280 1 Sb dxy 29 -0.523836 1 Sb dxy + 36 0.489105 1 Sb dxz 38 -0.192608 1 Sb dyz + 23 0.173822 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 4.124906D-01 + MO Center= 4.4D-15, -3.1D-15, 6.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.512798 1 Sb dxz 38 -0.838271 1 Sb dyz + 35 -0.521553 1 Sb dxy 30 -0.458524 1 Sb dxz + 32 0.254077 1 Sb dyz 29 0.158081 1 Sb dxy + 24 0.152150 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 4.124906D-01 + MO Center= -4.0D-15, -8.2D-15, -8.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.588515 1 Sb dyz 36 0.857550 1 Sb dxz + 32 -0.481474 1 Sb dyz 30 -0.259921 1 Sb dxz + 26 0.159765 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 4.124906D-01 + MO Center= -1.0D-16, -8.7D-17, 6.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.956922 1 Sb dzz 34 -0.837617 1 Sb dxx + 33 -0.290040 1 Sb dzz 28 0.253879 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 4.124906D-01 + MO Center= -4.6D-16, -4.8D-15, 1.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.036108 1 Sb dyy 34 -0.621390 1 Sb dxx + 39 -0.414718 1 Sb dzz 31 -0.314041 1 Sb dyy + 28 0.188341 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.995930D-01 + MO Center= 3.1D-16, -3.9D-18, -5.1D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.184492 1 Sb s 34 -2.484227 1 Sb dxx + 37 -2.484227 1 Sb dyy 39 -2.484227 1 Sb dzz + 5 1.202055 1 Sb s 28 -1.164140 1 Sb dxx + 31 -1.164140 1 Sb dyy 33 -1.164140 1 Sb dzz + 4 -0.777937 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 9 8 13 + overlap 1.000 1.000 0.764 0.797 0.966 1.000 0.877 0.697 0.752 0.749 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 14 10 12 15 18 17 16 22 20 + overlap 0.628 0.771 0.923 0.911 1.000 0.711 0.781 0.855 0.668 0.716 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 19 23 24 26 27 25 28 30 29 + overlap 0.872 0.944 0.829 1.000 0.687 0.806 0.778 0.998 0.919 0.853 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 36 35 32 34 33 37 38 39 + overlap 0.864 0.881 0.881 0.809 0.811 0.997 0.998 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7515 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.75E-3 2.00E-3 3.12E-4 3.20E-4 3.24E-4 5.40E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:xcrho 48 63 96 0.39 0.40 0.42 0.40 0.40 0.42 4.35E-3 0.0 0.0 0.0 +dft:tabcd 48 63 96 0.25 0.26 0.28 0.25 0.26 0.27 2.80E-3 0.0 0.0 0.0 +dft:ebf 48 63 96 6.20E-2 6.30E-2 6.50E-2 6.18E-2 6.46E-2 6.77E-2 7.05E-4 0.0 0.0 0.0 +dft:excf 48 63 96 3.20E-2 3.57E-2 4.10E-2 3.17E-2 3.35E-2 3.48E-2 3.62E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 3.32E-3 3.32E-3 3.32E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.72E-5 5.05E-5 5.51E-5 9.18E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 2.25E-3 3.00E-3 1.96E-3 1.96E-3 1.96E-3 1.64E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.25E-3 6.00E-3 6.16E-3 6.16E-3 6.16E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 4.00E-3 5.00E-3 5.69E-3 5.80E-3 5.84E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.50E-3 1.20E-2 1.29E-2 1.29E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.01D-04s + + + Task times cpu: 1.6s wall: 1.6s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + Bc95 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + B95 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 99.7 + Time prior to 1st pass: 99.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.9499803786 -6.32D+03 1.18D-02 1.74D-02 100.0 + 4.48D-03 6.62D-03 + d= 0,ls=0.0,diis 2 -6315.9673594691 -1.74D-02 2.82D-03 1.85D-03 100.2 + 1.27D-03 6.05D-04 + d= 0,ls=0.0,diis 3 -6315.9685395261 -1.18D-03 1.56D-03 1.48D-04 100.4 + 9.24D-04 5.25D-05 + d= 0,ls=0.0,diis 4 -6315.9687434713 -2.04D-04 2.43D-04 2.24D-06 100.7 + 4.30D-04 6.08D-06 + d= 0,ls=0.0,diis 5 -6315.9687522137 -8.74D-06 3.51D-05 7.60D-08 100.9 + 1.12D-04 2.55D-07 + d= 0,ls=0.0,diis 6 -6315.9687525177 -3.04D-07 1.82D-06 7.71D-10 101.1 + 2.63D-06 1.07D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.968752517670 + One electron energy = -8693.482628951062 + Coulomb energy = 2544.457682480689 + Exchange-Corr. energy = -166.943806047296 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000056076 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.087968D+01 + MO Center= -1.3D-16, 8.6D-17, 3.8D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.964748 1 Sb dxz 23 0.834066 1 Sb dxy + 26 0.800319 1 Sb dyz 22 -0.423769 1 Sb dxx + 27 0.411825 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.116497D+00 + MO Center= -4.4D-17, -5.8D-17, 1.3D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.190771 1 Sb s 3 0.702339 1 Sb s + 2 -0.259645 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.503862D+00 + MO Center= -5.8D-16, -4.7D-16, -1.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.146957 1 Sb pz 12 -0.675686 1 Sb pz + 9 -0.197429 1 Sb pz 14 0.186159 1 Sb py + 13 -0.150059 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-4.503862D+00 + MO Center= 8.3D-17, -1.0D-17, -3.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.965850 1 Sb py 13 0.659430 1 Sb px + 11 -0.568994 1 Sb py 10 -0.388478 1 Sb px + 8 -0.166254 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.503862D+00 + MO Center= -1.1D-16, 9.9D-16, -1.1D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.956722 1 Sb px 14 -0.636523 1 Sb py + 10 -0.563617 1 Sb px 11 0.374983 1 Sb py + 15 0.228482 1 Sb pz 7 -0.164683 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.743726D+00 + MO Center= -9.1D-17, -6.6D-16, 8.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.922171 1 Sb dyy 28 0.882823 1 Sb dxx + 25 0.337199 1 Sb dyy 22 -0.322811 1 Sb dxx + 32 0.250647 1 Sb dyz 30 -0.207840 1 Sb dxz + 29 -0.152827 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.743726D+00 + MO Center= 2.9D-16, -2.9D-16, -3.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.011073 1 Sb dzz 28 -0.590373 1 Sb dxx + 32 0.473767 1 Sb dyz 31 -0.420700 1 Sb dyy + 27 -0.369707 1 Sb dzz 30 -0.240437 1 Sb dxz + 22 0.215875 1 Sb dxx 26 -0.173237 1 Sb dyz + 25 0.153832 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.743726D+00 + MO Center= -1.9D-16, 9.6D-17, 8.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.404979 1 Sb dyz 30 -0.816342 1 Sb dxz + 29 -0.578912 1 Sb dxy 26 -0.513742 1 Sb dyz + 33 -0.324597 1 Sb dzz 31 0.320742 1 Sb dyy + 24 0.298502 1 Sb dxz 23 0.211684 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.743726D+00 + MO Center= 2.0D-16, 3.2D-16, -2.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.368730 1 Sb dxy 32 0.982178 1 Sb dyz + 30 0.738404 1 Sb dxz 23 -0.500487 1 Sb dxy + 26 -0.359141 1 Sb dyz 24 -0.270003 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.743726D+00 + MO Center= 7.4D-16, 9.2D-17, -5.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.442000 1 Sb dxz 29 -1.070488 1 Sb dxy + 24 -0.527279 1 Sb dxz 32 0.407562 1 Sb dyz + 23 0.391433 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-7.153578D-01 + MO Center= -1.4D-15, -1.4D-17, 1.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.673920 1 Sb s 6 0.436405 1 Sb s + 4 0.422326 1 Sb s 3 0.225298 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.511303D-01 + MO Center= -1.1D-15, -1.3D-15, 5.3D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.656911 1 Sb py 18 -0.622427 1 Sb pz + 14 -0.324608 1 Sb py 15 0.307568 1 Sb pz + 20 -0.158039 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-3.511303D-01 + MO Center= 3.2D-15, -1.5D-16, -4.8D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.636615 1 Sb py 18 0.622763 1 Sb pz + 14 -0.314578 1 Sb py 15 -0.307734 1 Sb pz + 16 -0.214731 1 Sb px 20 -0.153156 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-3.511303D-01 + MO Center= 1.5D-15, -1.1D-15, -1.3D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.879112 1 Sb px 13 -0.434407 1 Sb px + 18 0.252926 1 Sb pz 19 -0.211496 1 Sb px + 10 0.194737 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.826547D-01 + MO Center= -2.0D-14, -1.1D-14, -1.7D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.186718 1 Sb s 5 -1.897588 1 Sb s + 34 -1.319882 1 Sb dxx 37 -1.319882 1 Sb dyy + 39 -1.319882 1 Sb dzz 28 -0.510078 1 Sb dxx + 31 -0.510078 1 Sb dyy 33 -0.510078 1 Sb dzz + 4 -0.406192 1 Sb s 3 -0.344352 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.165516D-01 + MO Center= 2.5D-14, 1.2D-14, 8.7D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.253515 1 Sb py 17 1.090257 1 Sb py + 21 0.499381 1 Sb pz 18 0.434341 1 Sb pz + 14 -0.363764 1 Sb py 11 0.156254 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 2.165516D-01 + MO Center= 6.2D-16, -3.5D-15, 1.2D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.256175 1 Sb pz 18 1.092571 1 Sb pz + 20 -0.493475 1 Sb py 17 -0.429205 1 Sb py + 15 -0.364535 1 Sb pz 12 0.156586 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.165516D-01 + MO Center= 1.9D-14, 3.9D-15, -1.1D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.346234 1 Sb px 16 1.170901 1 Sb px + 13 -0.390670 1 Sb px 10 0.167812 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.344022D-01 + MO Center= 1.1D-16, 3.3D-16, -1.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.938606 1 Sb dzz 37 0.862871 1 Sb dyy + 33 0.299358 1 Sb dzz 31 -0.275203 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 3.344022D-01 + MO Center= -2.3D-15, -2.6D-16, -8.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.040084 1 Sb dxx 37 -0.585630 1 Sb dyy + 39 -0.454453 1 Sb dzz 28 -0.331723 1 Sb dxx + 31 0.186780 1 Sb dyy + + Vector 34 Occ=0.000000D+00 E= 3.344022D-01 + MO Center= -2.7D-14, -5.6D-16, -5.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.581203 1 Sb dxy 36 0.760855 1 Sb dxz + 29 -0.504307 1 Sb dxy 38 0.428282 1 Sb dyz + 30 -0.242666 1 Sb dxz 23 0.168207 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.344022D-01 + MO Center= 2.0D-15, -5.5D-16, 1.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.597544 1 Sb dxz 35 -0.820701 1 Sb dxy + 30 -0.509519 1 Sb dxz 29 0.261753 1 Sb dxy + 38 0.191920 1 Sb dyz 24 0.169946 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 3.344022D-01 + MO Center= -4.0D-16, 1.0D-15, 2.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.744210 1 Sb dyz 32 -0.556297 1 Sb dyz + 36 -0.362606 1 Sb dxz 35 -0.297953 1 Sb dxy + 26 0.185548 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 8.958811D-01 + MO Center= -2.5D-16, 1.9D-16, 3.7D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.695535 1 Sb s 34 -2.605259 1 Sb dxx + 37 -2.605259 1 Sb dyy 39 -2.605259 1 Sb dzz + 28 -1.136332 1 Sb dxx 31 -1.136332 1 Sb dyy + 33 -1.136332 1 Sb dzz 5 0.926154 1 Sb s + 4 -0.681477 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.087622D+01 + MO Center= -4.3D-17, -2.3D-18, -1.1D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.829442 1 Sb dzz 25 -0.744751 1 Sb dyy + 24 0.547224 1 Sb dxz 23 0.407955 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-6.101216D+00 + MO Center= -8.2D-17, 5.7D-19, -9.4D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.176444 1 Sb s 3 0.700918 1 Sb s + 2 -0.259284 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.486234D+00 + MO Center= 1.0D-16, 5.9D-17, 3.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.877786 1 Sb pz 14 -0.768400 1 Sb py + 12 -0.517242 1 Sb pz 11 0.452785 1 Sb py + 9 -0.151151 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.486234D+00 + MO Center= 4.3D-17, 9.4D-17, -3.3D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.124013 1 Sb px 10 -0.662333 1 Sb px + 15 -0.281843 1 Sb pz 7 -0.193550 1 Sb px + 14 -0.169996 1 Sb py 12 0.166078 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-4.486234D+00 + MO Center= 5.4D-16, -5.2D-16, -3.8D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.867412 1 Sb py 15 0.722354 1 Sb pz + 11 -0.511129 1 Sb py 12 -0.425653 1 Sb pz + 13 0.312316 1 Sb px 10 -0.184034 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.731109D+00 + MO Center= -4.5D-17, 3.9D-17, -3.4D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.976753 1 Sb dzz 31 -0.850471 1 Sb dyy + 27 -0.357007 1 Sb dzz 25 0.310850 1 Sb dyy + 32 0.169307 1 Sb dyz + + Vector 20 Occ=1.000000D+00 E=-1.731109D+00 + MO Center= -1.8D-16, 3.7D-16, 1.4D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.022669 1 Sb dxx 31 -0.611420 1 Sb dyy + 33 -0.411249 1 Sb dzz 29 -0.397433 1 Sb dxy + 22 -0.373790 1 Sb dxx 30 0.288001 1 Sb dxz + 25 0.223476 1 Sb dyy 27 0.150313 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.731109D+00 + MO Center= -2.7D-17, 1.4D-16, -2.0D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.699099 1 Sb dxz 24 -0.621027 1 Sb dxz + 29 -0.525465 1 Sb dxy 32 0.311626 1 Sb dyz + 28 -0.216936 1 Sb dxx 23 0.192060 1 Sb dxy + 31 0.174723 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.731109D+00 + MO Center= 1.3D-16, 1.8D-17, -1.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.623466 1 Sb dxy 30 0.659416 1 Sb dxz + 23 -0.593383 1 Sb dxy 32 -0.532581 1 Sb dyz + 24 -0.241019 1 Sb dxz 26 0.194661 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.731109D+00 + MO Center= -7.3D-17, -2.3D-16, 1.4D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.734676 1 Sb dyz 26 -0.634031 1 Sb dyz + 29 0.590513 1 Sb dxy 23 -0.215835 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-5.158687D-01 + MO Center= -2.7D-15, 1.6D-15, 3.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.618705 1 Sb s 6 0.504715 1 Sb s + 4 0.491767 1 Sb s 3 0.226816 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.645499D-02 + MO Center= -4.6D-15, -9.0D-16, -6.7D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.531164 1 Sb py 20 -0.524909 1 Sb py + 14 -0.308355 1 Sb py 16 0.219624 1 Sb px + 19 -0.217038 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-1.645499D-02 + MO Center= -2.1D-15, 2.4D-15, -2.4D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.457447 1 Sb px 19 -0.452060 1 Sb px + 18 -0.294228 1 Sb pz 21 0.290763 1 Sb pz + 13 -0.265560 1 Sb px 17 -0.185945 1 Sb py + 20 0.183755 1 Sb py 15 0.170807 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-1.645499D-02 + MO Center= -2.6D-15, 1.7D-15, -9.1D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.493760 1 Sb pz 21 -0.487946 1 Sb pz + 15 -0.286641 1 Sb pz 16 0.270020 1 Sb px + 19 -0.266840 1 Sb px 13 -0.156754 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.958891D-01 + MO Center= 1.5D-13, 2.5D-15, 5.7D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.300556 1 Sb s 5 -1.886016 1 Sb s + 34 -1.374938 1 Sb dxx 37 -1.374938 1 Sb dyy + 39 -1.374938 1 Sb dzz 28 -0.532973 1 Sb dxx + 31 -0.532973 1 Sb dyy 33 -0.532973 1 Sb dzz + 4 -0.425286 1 Sb s 3 -0.346759 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.643004D-01 + MO Center= 1.2D-15, 1.0D-14, -7.6D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.101834 1 Sb py 20 0.998854 1 Sb py + 18 -0.806943 1 Sb pz 21 -0.731525 1 Sb pz + 14 -0.399285 1 Sb py 15 0.292422 1 Sb pz + 11 0.173425 1 Sb py 16 0.166924 1 Sb px + 19 0.151323 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.643004D-01 + MO Center= 2.4D-15, -2.1D-14, -2.9D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.101138 1 Sb pz 21 0.998224 1 Sb pz + 17 0.820048 1 Sb py 20 0.743405 1 Sb py + 15 -0.399033 1 Sb pz 14 -0.297171 1 Sb py + 12 0.173315 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.643004D-01 + MO Center= -1.4D-13, 8.5D-15, -1.8D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.362762 1 Sb px 19 1.235396 1 Sb px + 13 -0.493841 1 Sb px 10 0.214494 1 Sb px + 18 0.171454 1 Sb pz 21 0.155429 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 4.116717D-01 + MO Center= 5.5D-15, -2.1D-15, 5.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.276650 1 Sb dyz 35 1.240004 1 Sb dxy + 32 -0.390296 1 Sb dyz 29 -0.379092 1 Sb dxy + 36 -0.309554 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 4.116717D-01 + MO Center= 1.5D-15, -1.3D-15, -1.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.492042 1 Sb dxz 35 0.887202 1 Sb dxy + 38 -0.499954 1 Sb dyz 30 -0.456145 1 Sb dxz + 29 -0.271234 1 Sb dxy 32 0.152845 1 Sb dyz + 24 0.151442 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 4.116717D-01 + MO Center= -1.0D-15, -2.4D-15, 3.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.176214 1 Sb dyz 35 -0.968779 1 Sb dxy + 36 0.970184 1 Sb dxz 32 -0.359591 1 Sb dyz + 29 0.296174 1 Sb dxy 30 -0.296603 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 4.116717D-01 + MO Center= 1.7D-16, 3.2D-16, 3.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.983069 1 Sb dyy 39 -0.793195 1 Sb dzz + 31 -0.300542 1 Sb dyy 33 0.242495 1 Sb dzz + 34 -0.189873 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 4.116717D-01 + MO Center= 4.0D-15, 1.5D-16, 9.6D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.025527 1 Sb dxx 39 -0.677198 1 Sb dzz + 37 -0.348328 1 Sb dyy 28 -0.313523 1 Sb dxx + 33 0.207032 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 9.155645D-01 + MO Center= -6.5D-15, 7.9D-17, -2.2D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.591248 1 Sb s 34 -2.582701 1 Sb dxx + 37 -2.582701 1 Sb dyy 39 -2.582701 1 Sb dzz + 28 -1.141895 1 Sb dxx 31 -1.141895 1 Sb dyy + 33 -1.141895 1 Sb dzz 5 0.976890 1 Sb s + 4 -0.703578 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 9 7 11 + overlap 1.000 1.000 0.742 0.833 0.711 1.000 0.953 0.942 0.982 0.689 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 11 14 13 15 18 18 17 20 19 + overlap 0.770 0.653 0.817 0.696 1.000 0.687 0.724 0.816 0.851 0.854 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 23 21 24 25 26 27 28 30 29 + overlap 0.668 0.721 0.920 1.000 0.690 0.733 0.653 1.000 0.822 0.799 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 35 36 33 34 34 37 38 39 + overlap 0.942 0.967 0.967 0.712 0.788 0.609 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.03E-4 3.06E-4 3.08E-4 5.13E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:xcrho 48 63 96 0.39 0.40 0.41 0.39 0.40 0.41 4.28E-3 0.0 0.0 0.0 +dft:tabcd 47 62 94 0.25 0.26 0.26 0.25 0.26 0.26 2.78E-3 0.0 0.0 0.0 +dft:ebf 48 63 96 6.30E-2 6.55E-2 6.90E-2 6.12E-2 6.42E-2 6.71E-2 6.99E-4 0.0 0.0 0.0 +dft:excf 47 62 94 5.00E-2 5.07E-2 5.20E-2 4.71E-2 4.99E-2 5.18E-2 5.51E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.50E-3 4.00E-3 3.35E-3 3.35E-3 3.35E-3 2.58E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.77E-5 5.01E-5 5.29E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.94E-3 1.94E-3 1.94E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 6.50E-3 7.00E-3 6.15E-3 6.15E-3 6.15E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.50E-3 3.00E-3 5.65E-3 5.77E-3 5.81E-3 6.38E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.50E-3 1.20E-2 1.28E-2 1.28E-2 1.28E-2 1.28E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 8.00D-05s + + + Task times cpu: 1.6s wall: 1.6s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cpw6b95 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F T F F F 1.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + PW6B95 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 101.3 + Time prior to 1st pass: 101.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.9965234959 -6.32D+03 1.19D-02 1.75D-02 101.6 + 4.41D-03 6.60D-03 + d= 0,ls=0.0,diis 2 -6316.0139829508 -1.75D-02 2.83D-03 1.85D-03 101.8 + 1.29D-03 6.15D-04 + d= 0,ls=0.0,diis 3 -6316.0151768348 -1.19D-03 1.57D-03 1.49D-04 102.0 + 9.48D-04 5.37D-05 + d= 0,ls=0.0,diis 4 -6316.0153836678 -2.07D-04 2.42D-04 2.22D-06 102.3 + 4.30D-04 5.96D-06 + d= 0,ls=0.0,diis 5 -6316.0153922472 -8.58D-06 3.43D-05 7.46D-08 102.5 + 1.10D-04 2.44D-07 + d= 0,ls=0.0,diis 6 -6316.0153925374 -2.90D-07 1.82D-06 7.65D-10 102.7 + 2.64D-06 1.03D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6316.015392537352 + One electron energy = -8693.489828928232 + Coulomb energy = 2544.465148706125 + Exchange-Corr. energy = -166.990712315245 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000055817 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.088005D+01 + MO Center= -4.5D-17, -7.1D-17, 1.3D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.971581 1 Sb dzz 22 -0.603407 1 Sb dxx + 25 -0.368174 1 Sb dyy 26 -0.183059 1 Sb dyz + 23 0.173869 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-6.116488D+00 + MO Center= 1.6D-16, 8.8D-17, 3.0D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191017 1 Sb s 3 0.702350 1 Sb s + 2 -0.259653 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.503921D+00 + MO Center= -5.8D-16, -1.8D-16, -5.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.961725 1 Sb px 10 -0.566563 1 Sb px + 15 0.554726 1 Sb pz 14 -0.374244 1 Sb py + 12 -0.326795 1 Sb pz 11 0.220471 1 Sb py + 7 -0.165544 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-4.503921D+00 + MO Center= 8.7D-17, -6.2D-16, 6.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.005712 1 Sb pz 13 -0.599054 1 Sb px + 12 -0.592476 1 Sb pz 10 0.352909 1 Sb px + 9 -0.173115 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-4.503921D+00 + MO Center= -1.4D-16, -9.0D-16, 1.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.109172 1 Sb py 11 -0.653425 1 Sb py + 13 0.298185 1 Sb px 15 0.231339 1 Sb pz + 8 -0.190924 1 Sb py 10 -0.175664 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.743980D+00 + MO Center= 2.6D-16, 2.0D-16, -5.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.013875 1 Sb dxx 31 -0.782100 1 Sb dyy + 22 -0.370730 1 Sb dxx 25 0.285980 1 Sb dyy + 33 -0.231775 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.743980D+00 + MO Center= 6.2D-17, 8.4D-17, -6.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.035522 1 Sb dzz 31 -0.716656 1 Sb dyy + 27 -0.378645 1 Sb dzz 28 -0.318866 1 Sb dxx + 25 0.262050 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.743980D+00 + MO Center= 3.3D-16, 3.9D-16, -5.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.226152 1 Sb dyz 30 1.176627 1 Sb dxz + 29 0.701200 1 Sb dxy 26 -0.448351 1 Sb dyz + 24 -0.430242 1 Sb dxz 23 -0.256398 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.743980D+00 + MO Center= 5.8D-17, 9.0D-16, -2.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.698574 1 Sb dxy 23 -0.621095 1 Sb dxy + 32 -0.588436 1 Sb dyz 30 -0.395146 1 Sb dxz + 26 0.215165 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.743980D+00 + MO Center= -1.2D-16, 7.8D-17, 6.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.360041 1 Sb dxz 32 -1.234508 1 Sb dyz + 24 -0.497308 1 Sb dxz 26 0.451406 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-7.157603D-01 + MO Center= 2.9D-16, -1.4D-15, 3.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.674467 1 Sb s 6 0.435981 1 Sb s + 4 0.422215 1 Sb s 3 0.225349 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.515240D-01 + MO Center= -1.4D-15, -1.8D-15, -8.2D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.692077 1 Sb px 18 -0.591836 1 Sb pz + 13 -0.341923 1 Sb px 15 0.292399 1 Sb pz + 19 -0.166032 1 Sb px 10 0.153275 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-3.515240D-01 + MO Center= -5.3D-15, -4.9D-15, 3.7D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.664154 1 Sb pz 16 0.598333 1 Sb px + 15 -0.328128 1 Sb pz 13 -0.295609 1 Sb px + 17 -0.202322 1 Sb py 21 -0.159333 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-3.515240D-01 + MO Center= -1.3D-15, 2.1D-15, 4.5D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.887866 1 Sb py 14 -0.438654 1 Sb py + 18 0.220607 1 Sb pz 20 -0.213002 1 Sb py + 11 0.196637 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.823632D-01 + MO Center= -1.2D-14, -5.0D-16, 5.7D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.185085 1 Sb s 5 -1.897886 1 Sb s + 34 -1.319070 1 Sb dxx 37 -1.319070 1 Sb dyy + 39 -1.319070 1 Sb dzz 28 -0.509553 1 Sb dxx + 31 -0.509553 1 Sb dyy 33 -0.509553 1 Sb dzz + 4 -0.405528 1 Sb s 3 -0.344274 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.162562D-01 + MO Center= 1.6D-15, -2.8D-15, -5.5D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.343152 1 Sb pz 18 1.167804 1 Sb pz + 15 -0.389577 1 Sb pz 12 0.167339 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.162562D-01 + MO Center= 3.5D-15, 5.0D-15, -5.4D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.328092 1 Sb py 17 1.154709 1 Sb py + 14 -0.385209 1 Sb py 19 -0.207417 1 Sb px + 16 -0.180339 1 Sb px 11 0.165463 1 Sb py + 21 -0.152327 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.162562D-01 + MO Center= 3.2D-15, -3.5D-14, 3.1D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.334635 1 Sb px 16 1.160399 1 Sb px + 13 -0.387107 1 Sb px 20 0.214499 1 Sb py + 17 0.186496 1 Sb py 10 0.166278 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.339100D-01 + MO Center= 8.2D-15, 9.5D-18, 7.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.969420 1 Sb dzz 34 -0.817577 1 Sb dxx + 33 -0.309190 1 Sb dzz 28 0.260760 1 Sb dxx + 37 -0.151844 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 3.339100D-01 + MO Center= -5.7D-16, -1.2D-16, -1.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.031723 1 Sb dyy 34 -0.647362 1 Sb dxx + 39 -0.384361 1 Sb dzz 31 -0.329061 1 Sb dyy + 28 0.206471 1 Sb dxx + + Vector 34 Occ=0.000000D+00 E= 3.339100D-01 + MO Center= 5.8D-16, 1.2D-14, 2.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.544965 1 Sb dxy 38 0.753320 1 Sb dyz + 36 0.555085 1 Sb dxz 29 -0.492755 1 Sb dxy + 32 -0.240266 1 Sb dyz 30 -0.177040 1 Sb dxz + 23 0.164354 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.339100D-01 + MO Center= 7.9D-17, 6.5D-16, -3.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.633091 1 Sb dxz 38 -0.737532 1 Sb dyz + 30 -0.520862 1 Sb dxz 32 0.235230 1 Sb dyz + 35 -0.227129 1 Sb dxy 24 0.173729 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 3.339100D-01 + MO Center= 2.9D-15, 2.6D-14, -2.7D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.466658 1 Sb dyz 35 -0.907757 1 Sb dxy + 36 0.536117 1 Sb dxz 32 -0.467780 1 Sb dyz + 29 0.289522 1 Sb dxy 30 -0.170991 1 Sb dxz + 26 0.156024 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 8.951447D-01 + MO Center= 3.6D-16, 1.4D-16, 1.4D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.696988 1 Sb s 34 -2.605660 1 Sb dxx + 37 -2.605660 1 Sb dyy 39 -2.605660 1 Sb dzz + 28 -1.136549 1 Sb dxx 31 -1.136549 1 Sb dyy + 33 -1.136549 1 Sb dzz 5 0.925614 1 Sb s + 4 -0.681783 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.087659D+01 + MO Center= 1.7D-16, 1.2D-16, -2.0D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.985346 1 Sb dyy 27 -0.606072 1 Sb dzz + 22 -0.379274 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-6.101199D+00 + MO Center= 1.3D-16, 1.5D-16, 4.3D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.176641 1 Sb s 3 0.700923 1 Sb s + 2 -0.259291 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.486301D+00 + MO Center= -1.2D-16, 6.3D-16, -6.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.868175 1 Sb pz 14 -0.785240 1 Sb py + 12 -0.511578 1 Sb pz 11 0.462708 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.486301D+00 + MO Center= -5.3D-16, -7.1D-16, 2.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.853421 1 Sb py 15 0.760899 1 Sb pz + 11 -0.502884 1 Sb py 12 -0.448365 1 Sb pz + 13 0.253869 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.486301D+00 + MO Center= -3.6D-16, -3.3D-17, 5.9D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.142751 1 Sb px 10 -0.673374 1 Sb px + 7 -0.196776 1 Sb px 15 -0.197610 1 Sb pz + 14 -0.163751 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.731368D+00 + MO Center= 2.4D-16, -3.9D-16, -8.4D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.936254 1 Sb dyy 28 -0.675009 1 Sb dxx + 29 -0.667888 1 Sb dxy 32 0.414021 1 Sb dyz + 25 -0.342203 1 Sb dyy 33 -0.261245 1 Sb dzz + 22 0.246718 1 Sb dxx 23 0.244115 1 Sb dxy + 26 -0.151326 1 Sb dyz + + Vector 20 Occ=1.000000D+00 E=-1.731368D+00 + MO Center= -7.3D-18, -9.9D-17, 2.4D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.801688 1 Sb dyz 26 -0.658522 1 Sb dyz + 31 -0.216684 1 Sb dyy 28 0.169235 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.731368D+00 + MO Center= -2.2D-16, 1.2D-17, 1.1D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.635545 1 Sb dxy 23 -0.597796 1 Sb dxy + 30 -0.444756 1 Sb dxz 28 -0.410156 1 Sb dxx + 31 0.306079 1 Sb dyy 24 0.162560 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.731368D+00 + MO Center= 3.6D-16, 1.6D-16, -2.8D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.905984 1 Sb dzz 30 -0.814825 1 Sb dxz + 28 -0.564713 1 Sb dxx 29 -0.492492 1 Sb dxy + 31 -0.341271 1 Sb dyy 27 -0.331140 1 Sb dzz + 24 0.297821 1 Sb dxz 22 0.206404 1 Sb dxx + 23 0.180007 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.731368D+00 + MO Center= 4.2D-16, -4.7D-17, -3.7D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.598924 1 Sb dxz 24 -0.584411 1 Sb dxz + 33 0.487330 1 Sb dzz 28 -0.410151 1 Sb dxx + 29 0.195542 1 Sb dxy 27 -0.178121 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.163389D-01 + MO Center= 3.1D-15, 4.0D-15, 2.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.616415 1 Sb s 6 0.509854 1 Sb s + 4 0.491942 1 Sb s 3 0.226493 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.762143D-02 + MO Center= 1.1D-16, 5.0D-16, 4.8D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.520638 1 Sb pz 21 -0.519849 1 Sb pz + 15 -0.302858 1 Sb pz 16 -0.236194 1 Sb px + 19 0.235836 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-1.762143D-02 + MO Center= -5.5D-16, -4.6D-15, -4.8D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.570681 1 Sb py 20 -0.569815 1 Sb py + 14 -0.331968 1 Sb py 11 0.150774 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-1.762143D-02 + MO Center= -2.7D-16, -1.2D-15, -8.4D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.519694 1 Sb px 19 -0.518907 1 Sb px + 13 -0.302309 1 Sb px 18 0.235784 1 Sb pz + 21 -0.235427 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.939202D-01 + MO Center= -5.6D-14, 2.6D-15, 2.2D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.299675 1 Sb s 5 -1.887120 1 Sb s + 34 -1.374737 1 Sb dxx 37 -1.374737 1 Sb dyy + 39 -1.374737 1 Sb dzz 28 -0.532409 1 Sb dxx + 31 -0.532409 1 Sb dyy 33 -0.532409 1 Sb dzz + 4 -0.424840 1 Sb s 3 -0.346919 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.633535D-01 + MO Center= -3.2D-14, -7.0D-15, -2.0D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.359257 1 Sb pz 21 1.229800 1 Sb pz + 15 -0.492847 1 Sb pz 16 0.215397 1 Sb px + 12 0.214077 1 Sb pz 19 0.194882 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 2.633535D-01 + MO Center= 1.8D-15, 1.5D-14, -8.0D-16, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.368051 1 Sb py 20 1.237756 1 Sb py + 14 -0.496035 1 Sb py 11 0.215462 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.633535D-01 + MO Center= 8.4D-14, -9.1D-15, -1.3D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.353004 1 Sb px 19 1.224142 1 Sb px + 13 -0.490580 1 Sb px 10 0.213092 1 Sb px + 18 -0.208753 1 Sb pz 21 -0.188871 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 4.106992D-01 + MO Center= -6.8D-16, -5.9D-16, -1.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.458309 1 Sb dxz 38 0.928748 1 Sb dyz + 35 0.523481 1 Sb dxy 30 -0.445840 1 Sb dxz + 32 -0.283940 1 Sb dyz 29 -0.160041 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 4.106992D-01 + MO Center= -8.7D-17, 1.9D-15, -3.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.675958 1 Sb dxy 38 -0.646899 1 Sb dyz + 29 -0.512380 1 Sb dxy 32 0.197772 1 Sb dyz + 36 -0.189621 1 Sb dxz 23 0.170113 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 4.106992D-01 + MO Center= 1.7D-15, -2.3D-15, 2.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.407905 1 Sb dyz 36 -1.049111 1 Sb dxz + 32 -0.430430 1 Sb dyz 35 0.424736 1 Sb dxy + 30 0.320738 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 4.106992D-01 + MO Center= -1.7D-16, 5.3D-16, -4.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.023798 1 Sb dzz 37 -0.684200 1 Sb dyy + 34 -0.339598 1 Sb dxx 33 -0.312999 1 Sb dzz + 31 0.209176 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 4.106992D-01 + MO Center= -2.2D-15, -4.7D-16, -2.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.986119 1 Sb dxx 37 -0.787157 1 Sb dyy + 28 -0.301480 1 Sb dxx 31 0.240653 1 Sb dyy + 39 -0.198962 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 9.146332D-01 + MO Center= 2.4D-15, 4.2D-16, -6.3D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.591611 1 Sb s 34 -2.582901 1 Sb dxx + 37 -2.582901 1 Sb dyy 39 -2.582901 1 Sb dzz + 28 -1.142434 1 Sb dxx 31 -1.142434 1 Sb dyy + 33 -1.142434 1 Sb dzz 5 0.977348 1 Sb s + 4 -0.704505 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 7 9 10 + overlap 1.000 1.000 0.880 0.763 0.770 1.000 0.738 0.827 0.785 0.846 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 12 11 13 15 18 16 17 19 22 + overlap 0.856 0.866 0.843 0.840 1.000 0.766 0.648 0.873 0.781 0.790 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 21 20 24 25 27 26 28 29 30 + overlap 0.666 0.851 0.654 1.000 0.868 0.873 0.941 1.000 0.940 0.931 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 35 36 32 34 33 37 38 39 + overlap 0.912 0.842 0.842 0.710 0.873 0.788 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.03E-4 3.06E-4 3.07E-4 5.12E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:xcrho 48 63 84 0.39 0.40 0.41 0.39 0.40 0.41 4.89E-3 0.0 0.0 0.0 +dft:tabcd 47 62 84 0.25 0.26 0.27 0.25 0.26 0.26 3.11E-3 0.0 0.0 0.0 +dft:ebf 48 63 84 6.00E-2 6.27E-2 6.60E-2 6.10E-2 6.41E-2 6.69E-2 7.97E-4 0.0 0.0 0.0 +dft:excf 47 62 84 4.50E-2 4.85E-2 5.40E-2 4.71E-2 4.99E-2 5.17E-2 6.16E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.75E-3 3.00E-3 3.38E-3 3.38E-3 3.38E-3 2.60E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.79E-5 4.95E-5 5.20E-5 8.66E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.93E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.75E-3 6.00E-3 6.13E-3 6.13E-3 6.13E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:dgemm 91 91 91 6.00E-3 6.25E-3 7.00E-3 5.69E-3 5.80E-3 5.84E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 1.00E-2 1.20E-2 1.27E-2 1.27E-2 1.27E-2 1.27E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 2.00D-04s + + + Task times cpu: 1.6s wall: 1.6s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cpwb6k uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F T F F F 1.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + PWB6K Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 103.0 + Time prior to 1st pass: 103.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.8840597134 -6.32D+03 1.18D-02 1.73D-02 103.2 + 4.52D-03 6.68D-03 + d= 0,ls=0.0,diis 2 -6315.9012864308 -1.72D-02 2.81D-03 1.84D-03 103.4 + 1.25D-03 5.94D-04 + d= 0,ls=0.0,diis 3 -6315.9024533575 -1.17D-03 1.55D-03 1.47D-04 103.7 + 9.09D-04 5.16D-05 + d= 0,ls=0.0,diis 4 -6315.9026546957 -2.01D-04 2.45D-04 2.25D-06 103.9 + 4.30D-04 6.15D-06 + d= 0,ls=0.0,diis 5 -6315.9026635526 -8.86D-06 3.57D-05 7.74D-08 104.2 + 1.13D-04 2.62D-07 + d= 0,ls=0.0,diis 6 -6315.9026638660 -3.13D-07 1.82D-06 7.72D-10 104.4 + 2.58D-06 1.07D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.902663865961 + One electron energy = -8693.462143126555 + Coulomb energy = 2544.436644002283 + Exchange-Corr. energy = -166.877164741688 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000056474 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.087923D+01 + MO Center= -1.6D-17, -5.2D-17, 8.2D-18, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.276620 1 Sb dyz 23 0.920639 1 Sb dxy + 24 0.572718 1 Sb dxz 27 0.223434 1 Sb dzz + 25 -0.162834 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-6.116965D+00 + MO Center= 1.0D-16, 4.1D-17, -2.4D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.190294 1 Sb s 3 0.702317 1 Sb s + 2 -0.259625 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.504149D+00 + MO Center= -2.3D-16, 7.3D-16, 2.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.966109 1 Sb pz 14 0.603317 1 Sb py + 12 -0.569143 1 Sb pz 11 -0.355419 1 Sb py + 13 -0.274424 1 Sb px 9 -0.166298 1 Sb pz + 10 0.161665 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-4.504149D+00 + MO Center= -8.7D-17, 3.1D-16, -1.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.059403 1 Sb px 10 -0.624104 1 Sb px + 14 0.500201 1 Sb py 11 -0.294673 1 Sb py + 7 -0.182357 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.504149D+00 + MO Center= 2.8D-16, -1.1D-15, 1.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.870904 1 Sb py 15 -0.662698 1 Sb pz + 11 -0.513057 1 Sb py 13 -0.418358 1 Sb px + 12 0.390401 1 Sb pz 10 0.246459 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.743503D+00 + MO Center= 4.4D-16, -4.3D-16, 1.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.035255 1 Sb dyy 28 -0.718871 1 Sb dxx + 25 -0.378549 1 Sb dyy 33 -0.316384 1 Sb dzz + 22 0.262861 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.743503D+00 + MO Center= 1.2D-16, -1.6D-16, -1.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.009498 1 Sb dzz 28 -0.770393 1 Sb dxx + 27 -0.369131 1 Sb dzz 22 0.281700 1 Sb dxx + 31 -0.239105 1 Sb dyy 32 0.183627 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.743503D+00 + MO Center= -6.8D-16, 9.5D-17, -3.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.523118 1 Sb dxy 32 0.923236 1 Sb dyz + 23 -0.556940 1 Sb dxy 30 -0.403139 1 Sb dxz + 26 -0.337589 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.743503D+00 + MO Center= -3.7D-16, -3.1D-16, 6.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.551446 1 Sb dyz 29 -0.982367 1 Sb dxy + 26 -0.567299 1 Sb dyz 23 0.359210 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.743503D+00 + MO Center= 3.9D-16, 7.0D-17, -2.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.793398 1 Sb dxz 24 -0.655770 1 Sb dxz + 32 0.307196 1 Sb dyz 29 0.279642 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-7.148406D-01 + MO Center= -5.9D-16, -4.5D-17, -1.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.673033 1 Sb s 6 0.436956 1 Sb s + 4 0.422438 1 Sb s 3 0.225203 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.505849D-01 + MO Center= -7.1D-16, 3.9D-15, -2.0D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.614085 1 Sb px 18 0.585099 1 Sb pz + 17 0.344291 1 Sb py 13 -0.303528 1 Sb px + 15 -0.289202 1 Sb pz 14 -0.170175 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-3.505849D-01 + MO Center= 2.6D-15, -3.7D-15, 1.5D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.823213 1 Sb py 14 -0.406896 1 Sb py + 16 -0.394058 1 Sb px 20 -0.198896 1 Sb py + 13 0.194774 1 Sb px 11 0.182407 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-3.505849D-01 + MO Center= -1.8D-15, -2.0D-15, -7.4D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.700443 1 Sb pz 16 -0.552808 1 Sb px + 15 -0.346213 1 Sb pz 13 0.273240 1 Sb px + 17 -0.204356 1 Sb py 21 -0.169234 1 Sb pz + 12 0.155204 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.831415D-01 + MO Center= 2.3D-14, 1.4D-14, -3.3D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.189643 1 Sb s 5 -1.897048 1 Sb s + 34 -1.321330 1 Sb dxx 37 -1.321330 1 Sb dyy + 39 -1.321330 1 Sb dzz 28 -0.511000 1 Sb dxx + 31 -0.511000 1 Sb dyy 33 -0.511000 1 Sb dzz + 4 -0.407333 1 Sb s 3 -0.344480 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.170470D-01 + MO Center= -1.1D-14, 1.2D-14, 3.8D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.313390 1 Sb pz 18 1.142955 1 Sb pz + 15 -0.381432 1 Sb pz 19 -0.309756 1 Sb px + 16 -0.269560 1 Sb px 12 0.163847 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.170470D-01 + MO Center= -7.3D-15, -2.2D-14, 7.1D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.322592 1 Sb py 17 1.150963 1 Sb py + 14 -0.384104 1 Sb py 19 0.282006 1 Sb px + 16 0.245411 1 Sb px 11 0.164995 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.170470D-01 + MO Center= -9.5D-15, -7.0D-15, -1.2D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.286082 1 Sb px 16 1.119190 1 Sb px + 13 -0.373501 1 Sb px 21 0.322155 1 Sb pz + 18 0.280349 1 Sb pz 20 -0.267756 1 Sb py + 17 -0.233009 1 Sb py 10 0.160440 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.352128D-01 + MO Center= 5.4D-16, -3.9D-17, 4.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.934835 1 Sb dxx 39 -0.867661 1 Sb dzz + 28 -0.298148 1 Sb dxx 33 0.276724 1 Sb dzz + + Vector 33 Occ=0.000000D+00 E= 3.352128D-01 + MO Center= -4.7D-16, 4.8D-15, 1.7D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.040672 1 Sb dyy 39 -0.578510 1 Sb dzz + 34 -0.462162 1 Sb dxx 31 -0.331903 1 Sb dyy + 33 0.184505 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 3.352128D-01 + MO Center= 7.1D-15, 5.8D-15, 9.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.274682 1 Sb dxy 36 0.968116 1 Sb dxz + 38 -0.836938 1 Sb dyz 29 -0.406536 1 Sb dxy + 30 -0.308763 1 Sb dxz 32 0.266926 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.352128D-01 + MO Center= -3.5D-15, -5.4D-15, -8.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.538614 1 Sb dyz 36 0.883147 1 Sb dxz + 32 -0.490712 1 Sb dyz 35 0.339484 1 Sb dxy + 30 -0.281663 1 Sb dxz 26 0.163672 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 3.352128D-01 + MO Center= 1.0D-15, 5.8D-16, -2.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.243114 1 Sb dxz 35 1.233882 1 Sb dxy + 38 0.441286 1 Sb dyz 30 0.396468 1 Sb dxz + 29 -0.393524 1 Sb dxy + + Vector 37 Occ=0.000000D+00 E= 8.972842D-01 + MO Center= -4.4D-17, 2.5D-17, 4.4D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.692945 1 Sb s 34 -2.604544 1 Sb dxx + 37 -2.604544 1 Sb dyy 39 -2.604544 1 Sb dzz + 28 -1.135952 1 Sb dxx 31 -1.135952 1 Sb dyy + 33 -1.135952 1 Sb dzz 5 0.927138 1 Sb s + 4 -0.680942 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.087578D+01 + MO Center= -5.0D-17, -1.0D-16, -2.7D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.952502 1 Sb dzz 25 -0.595808 1 Sb dyy + 22 -0.356694 1 Sb dxx 24 -0.304420 1 Sb dxz + 26 -0.274346 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-6.101683D+00 + MO Center= 6.0D-17, 1.5D-16, -1.3D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.175975 1 Sb s 3 0.700900 1 Sb s + 2 -0.259266 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.486515D+00 + MO Center= -8.2D-17, -3.9D-16, -3.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.156173 1 Sb pz 12 -0.681278 1 Sb pz + 9 -0.199086 1 Sb pz 14 0.183379 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.486515D+00 + MO Center= 1.0D-16, -2.7D-16, 3.2D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.934510 1 Sb px 14 0.692017 1 Sb py + 10 -0.550662 1 Sb px 11 -0.407773 1 Sb py + 7 -0.160917 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.486515D+00 + MO Center= -4.7D-16, -4.8D-16, 1.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.926947 1 Sb py 13 -0.705021 1 Sb px + 11 -0.546206 1 Sb py 10 0.415435 1 Sb px + 8 -0.159615 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.730907D+00 + MO Center= -1.9D-16, 4.2D-20, -2.3D-18, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.693020 1 Sb dxz 29 -0.743060 1 Sb dxy + 24 -0.618805 1 Sb dxz 23 0.271591 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.730907D+00 + MO Center= 1.2D-16, 3.5D-17, 2.0D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.941172 1 Sb dxx 33 -0.900941 1 Sb dzz + 22 -0.344002 1 Sb dxx 27 0.329297 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.730907D+00 + MO Center= 3.6D-16, -1.8D-16, -8.0D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.680622 1 Sb dxy 30 0.734509 1 Sb dxz + 23 -0.614274 1 Sb dxy 24 -0.268466 1 Sb dxz + 32 0.212900 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.730907D+00 + MO Center= -3.4D-17, -6.8D-17, 3.8D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.800566 1 Sb dyz 26 -0.658113 1 Sb dyz + 31 -0.202921 1 Sb dyy 29 -0.172178 1 Sb dxy + 28 0.162932 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.730907D+00 + MO Center= 9.1D-17, -4.1D-16, -5.0D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.046051 1 Sb dyy 33 -0.569297 1 Sb dzz + 28 -0.476754 1 Sb dxx 25 -0.382335 1 Sb dyy + 32 0.333340 1 Sb dyz 27 0.208080 1 Sb dzz + 22 0.174255 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-5.150714D-01 + MO Center= 1.6D-15, 1.9D-15, 2.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.619970 1 Sb s 6 0.501916 1 Sb s + 4 0.491558 1 Sb s 3 0.226983 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.527616D-02 + MO Center= 9.2D-15, -3.9D-15, -4.9D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.468778 1 Sb pz 21 -0.461352 1 Sb pz + 16 -0.325324 1 Sb px 19 0.320171 1 Sb px + 15 -0.271916 1 Sb pz 13 0.188705 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-1.527616D-02 + MO Center= 4.3D-15, -6.5D-15, 2.6D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.365596 1 Sb px 19 -0.359804 1 Sb px + 17 -0.321520 1 Sb py 20 0.316427 1 Sb py + 18 0.307879 1 Sb pz 21 -0.303002 1 Sb pz + 13 -0.212065 1 Sb px 14 0.186499 1 Sb py + 15 -0.178586 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-1.527616D-02 + MO Center= 5.7D-15, 4.4D-15, 6.0D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.471396 1 Sb py 20 -0.463928 1 Sb py + 16 0.303857 1 Sb px 19 -0.299043 1 Sb px + 14 -0.273434 1 Sb py 13 -0.176253 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.974615D-01 + MO Center= -3.6D-14, 5.0D-14, 9.0D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.302821 1 Sb s 5 -1.884966 1 Sb s + 34 -1.375893 1 Sb dxx 37 -1.375893 1 Sb dyy + 39 -1.375893 1 Sb dzz 28 -0.533819 1 Sb dxx + 31 -0.533819 1 Sb dyy 33 -0.533819 1 Sb dzz + 4 -0.426093 1 Sb s 3 -0.346698 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.652429D-01 + MO Center= -2.5D-15, 5.7D-15, -8.0D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.372253 1 Sb pz 21 1.244975 1 Sb pz + 15 -0.497164 1 Sb pz 12 0.215928 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.652429D-01 + MO Center= -5.1D-15, -5.0D-14, -2.9D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.367345 1 Sb py 20 1.240523 1 Sb py + 14 -0.495386 1 Sb py 11 0.215156 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.652429D-01 + MO Center= 4.1D-14, -3.7D-15, -1.7D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.368195 1 Sb px 19 1.241294 1 Sb px + 13 -0.495694 1 Sb px 10 0.215290 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 4.128786D-01 + MO Center= -1.5D-14, 2.9D-15, -1.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.531780 1 Sb dxy 36 0.730132 1 Sb dxz + 38 0.619515 1 Sb dyz 29 -0.468235 1 Sb dxy + 30 -0.223187 1 Sb dxz 32 -0.189374 1 Sb dyz + 23 0.155453 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 4.128786D-01 + MO Center= -6.2D-15, 1.6D-15, -1.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.639270 1 Sb dxz 35 -0.586558 1 Sb dxy + 30 -0.501093 1 Sb dxz 38 -0.481677 1 Sb dyz + 29 0.179299 1 Sb dxy 24 0.166362 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 4.128786D-01 + MO Center= 9.7D-16, 1.9D-16, -2.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.627101 1 Sb dyz 35 -0.756868 1 Sb dxy + 32 -0.497373 1 Sb dyz 29 0.231360 1 Sb dxy + 36 0.207282 1 Sb dxz 26 0.165127 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 4.128786D-01 + MO Center= 1.9D-16, 1.8D-16, -1.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.981643 1 Sb dzz 34 -0.795945 1 Sb dxx + 33 -0.300069 1 Sb dzz 28 0.243305 1 Sb dxx + 37 -0.185699 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 4.128786D-01 + MO Center= 7.7D-16, 2.9D-17, 3.3D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.026286 1 Sb dyy 34 -0.673963 1 Sb dxx + 39 -0.352323 1 Sb dzz 31 -0.313715 1 Sb dyy + 28 0.206017 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 9.167864D-01 + MO Center= 2.1D-15, -1.8D-15, -4.3D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.589520 1 Sb s 34 -2.582211 1 Sb dxx + 37 -2.582211 1 Sb dyy 39 -2.582211 1 Sb dzz + 28 -1.141528 1 Sb dxx 31 -1.141528 1 Sb dyy + 33 -1.141528 1 Sb dzz 5 0.977291 1 Sb s + 4 -0.703083 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 7 8 11 + overlap 1.000 1.000 0.890 0.830 0.800 1.000 0.896 0.645 0.719 0.556 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 14 12 15 16 17 18 23 20 + overlap 0.781 0.818 0.936 0.697 1.000 0.887 0.975 0.863 0.946 0.963 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 19 24 27 26 25 28 29 30 + overlap 0.724 0.874 0.832 1.000 0.779 0.788 0.901 1.000 0.923 0.956 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 35 36 32 34 33 37 38 39 + overlap 0.921 0.970 0.970 0.656 0.745 0.911 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7510 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 3.05E-4 3.09E-4 3.14E-4 5.24E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.24 0.0 0.0 0.0 +dft:xcrho 54 63 90 0.39 0.40 0.42 0.39 0.40 0.42 4.64E-3 0.0 0.0 0.0 +dft:tabcd 53 62 88 0.25 0.26 0.28 0.25 0.26 0.28 3.14E-3 0.0 0.0 0.0 +dft:ebf 54 63 90 5.60E-2 6.22E-2 7.00E-2 6.14E-2 6.42E-2 7.12E-2 7.91E-4 0.0 0.0 0.0 +dft:excf 53 62 88 4.40E-2 4.67E-2 5.20E-2 4.63E-2 4.97E-2 5.40E-2 6.13E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 3.31E-3 3.32E-3 3.32E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.84E-5 5.08E-5 5.51E-5 9.18E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.93E-3 1.94E-3 1.94E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 6.15E-3 6.15E-3 6.15E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.24 0.0 0.0 0.0 +dft:dgemm 91 91 91 6.00E-3 8.00E-3 9.00E-3 5.71E-3 5.82E-3 5.86E-3 6.44E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.50E-3 1.20E-2 1.26E-2 1.26E-2 1.26E-2 1.26E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.7 1.7 1.7 1.7 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 1.60D-04s + + + Task times cpu: 1.6s wall: 1.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + cvs98 uses PW91LDA as defaults.These defaults cannot be changed + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F T F F F 1.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VS98 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 104.6 + Time prior to 1st pass: 104.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.5244303733 -6.32D+03 1.15D-02 4.17D-02 104.8 + 9.35D-03 3.45D-02 + d= 0,ls=0.0,diis 2 -6315.5406158832 -1.62D-02 2.76D-03 1.38D-03 105.1 + 1.53D-03 8.73D-04 + d= 0,ls=0.0,diis 3 -6315.5416855650 -1.07D-03 9.96D-04 7.17D-05 105.3 + 8.68D-04 6.37D-05 + d= 0,ls=0.0,diis 4 -6315.5418141870 -1.29D-04 2.68D-04 3.30D-06 105.5 + 5.75D-04 9.15D-06 + d= 0,ls=0.0,diis 5 -6315.5418278448 -1.37D-05 3.48D-05 1.38D-07 105.8 + 1.57D-04 3.32D-07 + d= 0,ls=0.0,diis 6 -6315.5418283106 -4.66D-07 2.26D-06 6.03D-10 106.0 + 2.27D-06 7.23D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.541828310602 + One electron energy = -8692.512525901366 + Coulomb energy = 2543.473767676202 + Exchange-Corr. energy = -166.503070085439 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000063745 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.085641D+01 + MO Center= 5.4D-17, -3.1D-16, -1.8D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.916332 1 Sb dxy 25 0.682301 1 Sb dyy + 27 -0.635028 1 Sb dzz 24 0.574775 1 Sb dxz + 26 0.233918 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-6.133806D+00 + MO Center= 9.5D-17, -6.9D-17, 4.0D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.179602 1 Sb s 3 0.704178 1 Sb s + 2 -0.258104 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.512945D+00 + MO Center= 6.7D-16, -1.6D-16, 1.9D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.136182 1 Sb py 11 -0.667927 1 Sb py + 15 0.213059 1 Sb pz 13 0.199265 1 Sb px + 8 -0.194943 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.512945D+00 + MO Center= 8.4D-16, 6.3D-16, -2.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.125550 1 Sb pz 12 -0.661677 1 Sb pz + 13 -0.288814 1 Sb px 9 -0.193119 1 Sb pz + 10 0.169785 1 Sb px 14 -0.160413 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.512945D+00 + MO Center= -7.1D-16, 3.9D-16, 1.5D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.119325 1 Sb px 10 -0.658018 1 Sb px + 15 0.252491 1 Sb pz 14 -0.243656 1 Sb py + 7 -0.192051 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.738764D+00 + MO Center= -7.6D-16, -2.0D-16, -2.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.905141 1 Sb dyy 28 0.870318 1 Sb dxx + 29 -0.487593 1 Sb dxy 25 0.330537 1 Sb dyy + 22 -0.317820 1 Sb dxx 23 0.178058 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.738764D+00 + MO Center= -8.5D-16, -4.0D-17, 4.7D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.774533 1 Sb dxy 23 -0.648019 1 Sb dxy + 28 0.243583 1 Sb dxx 31 -0.244446 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.738764D+00 + MO Center= 5.3D-16, -3.7D-17, -2.3D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.829224 1 Sb dxz 24 -0.667991 1 Sb dxz + 32 0.202643 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.738764D+00 + MO Center= 5.4D-17, -2.8D-17, -2.7D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.828157 1 Sb dyz 26 -0.667602 1 Sb dyz + 30 -0.199649 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.738764D+00 + MO Center= -1.8D-17, 4.1D-16, -3.2D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.061328 1 Sb dzz 28 -0.560464 1 Sb dxx + 31 -0.500864 1 Sb dyy 27 -0.387573 1 Sb dzz + 22 0.204669 1 Sb dxx 25 0.182904 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-7.081193D-01 + MO Center= -3.5D-16, -8.3D-16, -5.4D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.691371 1 Sb s 6 0.413282 1 Sb s + 4 0.364708 1 Sb s 3 0.218587 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.492741D-01 + MO Center= -5.6D-16, 3.0D-15, 6.2D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.903321 1 Sb pz 15 -0.446245 1 Sb pz + 21 -0.234984 1 Sb pz 12 0.199501 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.492741D-01 + MO Center= -9.4D-15, -3.9D-14, -2.4D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.898537 1 Sb py 14 -0.443882 1 Sb py + 20 -0.233739 1 Sb py 11 0.198445 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-3.492741D-01 + MO Center= -2.9D-15, 1.5D-15, -3.0D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.898543 1 Sb px 13 -0.443885 1 Sb px + 19 -0.233741 1 Sb px 10 0.198446 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.552811D-01 + MO Center= 9.3D-14, -6.2D-15, 9.6D-11, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.525934 1 Sb s 5 -1.833689 1 Sb s + 34 -1.477741 1 Sb dxx 37 -1.477741 1 Sb dyy + 39 -1.477741 1 Sb dzz 28 -0.583918 1 Sb dxx + 31 -0.583918 1 Sb dyy 33 -0.583918 1 Sb dzz + 4 -0.456692 1 Sb s 3 -0.343218 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.873993D-01 + MO Center= -8.9D-14, -7.3D-15, 8.8D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.343578 1 Sb px 16 1.180485 1 Sb px + 13 -0.393837 1 Sb px 10 0.168745 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.873993D-01 + MO Center= 2.1D-16, 1.5D-14, 6.6D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.343578 1 Sb py 17 1.180485 1 Sb py + 14 -0.393837 1 Sb py 11 0.168745 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.873993D-01 + MO Center= -2.3D-15, -7.1D-16, -9.5D-11, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.350249 1 Sb pz 18 1.186346 1 Sb pz + 15 -0.395792 1 Sb pz 12 0.169582 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 3.318035D-01 + MO Center= 3.4D-15, 9.5D-16, -1.4D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.969597 1 Sb dxx 39 -0.817163 1 Sb dzz + 28 -0.307990 1 Sb dxx 33 0.259570 1 Sb dzz + 37 -0.152434 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 3.318035D-01 + MO Center= 1.1D-15, 3.8D-14, -6.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.027552 1 Sb dyy 39 -0.646183 1 Sb dzz + 34 -0.381369 1 Sb dxx 31 -0.326399 1 Sb dyy + 33 0.205259 1 Sb dzz 35 -0.156431 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 3.318035D-01 + MO Center= 9.1D-15, -3.8D-15, -6.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.795160 1 Sb dxy 29 -0.570228 1 Sb dxy + 23 0.189879 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.318035D-01 + MO Center= 5.2D-16, 2.5D-16, -6.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.772010 1 Sb dxz 30 -0.562875 1 Sb dxz + 38 -0.329713 1 Sb dyz 24 0.187431 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 3.318035D-01 + MO Center= -3.9D-17, -1.6D-17, -2.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.774965 1 Sb dyz 32 -0.563813 1 Sb dyz + 36 0.332580 1 Sb dxz 26 0.187743 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 8.803401D-01 + MO Center= -3.5D-16, -4.5D-17, -1.5D-12, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.412069 1 Sb s 34 -2.543251 1 Sb dxx + 37 -2.543251 1 Sb dyy 39 -2.543251 1 Sb dzz + 28 -1.168633 1 Sb dxx 31 -1.168633 1 Sb dyy + 33 -1.168633 1 Sb dzz 5 1.099830 1 Sb s + 4 -0.767331 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.085298D+01 + MO Center= 9.9D-17, -1.1D-16, -2.4D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.948227 1 Sb dyz 27 -0.798111 1 Sb dzz + 25 0.412467 1 Sb dyy 22 0.385644 1 Sb dxx + 24 -0.282583 1 Sb dxz 23 -0.276217 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-6.115960D+00 + MO Center= -2.8D-16, -3.4D-16, 6.2D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.161518 1 Sb s 3 0.702331 1 Sb s + 2 -0.257535 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.494700D+00 + MO Center= 2.6D-16, -9.3D-16, 2.2D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.979338 1 Sb px 14 -0.637246 1 Sb py + 10 -0.575830 1 Sb px 11 0.374687 1 Sb py + 7 -0.168078 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-4.494700D+00 + MO Center= 4.4D-16, -1.3D-16, 1.8D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.984244 1 Sb py 13 0.635844 1 Sb px + 11 -0.578714 1 Sb py 10 -0.373862 1 Sb px + 8 -0.168920 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.494700D+00 + MO Center= -5.4D-16, 2.5D-16, -2.8D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.167536 1 Sb pz 12 -0.686486 1 Sb pz + 9 -0.200377 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.730955D+00 + MO Center= -1.8D-16, 7.8D-16, -1.4D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.843774 1 Sb dxy 23 -0.673004 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.730955D+00 + MO Center= 1.0D-16, 5.7D-16, -3.3D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.917973 1 Sb dxx 31 -0.922255 1 Sb dyy + 22 -0.335073 1 Sb dxx 25 0.336636 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.730955D+00 + MO Center= -5.1D-17, -1.8D-17, -1.6D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.832586 1 Sb dxz 24 -0.668920 1 Sb dxz + 32 -0.243996 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.730955D+00 + MO Center= 1.3D-17, 3.3D-16, -1.4D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.826329 1 Sb dyz 26 -0.666636 1 Sb dyz + 30 0.240611 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.730955D+00 + MO Center= 2.3D-16, 2.3D-17, -2.6D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.066039 1 Sb dzz 28 -0.533647 1 Sb dxx + 31 -0.532393 1 Sb dyy 27 -0.389120 1 Sb dzz + 22 0.194789 1 Sb dxx 25 0.194331 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-5.339477D-01 + MO Center= -1.2D-15, 7.1D-17, 3.1D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.603143 1 Sb s 4 0.434297 1 Sb s + 6 0.343074 1 Sb s 3 0.215711 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-4.945529D-02 + MO Center= -5.5D-16, -2.1D-15, -5.7D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.635768 1 Sb px 19 -0.453369 1 Sb px + 13 -0.346860 1 Sb px 17 -0.213787 1 Sb py + 10 0.156320 1 Sb px 20 0.152452 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-4.945529D-02 + MO Center= -5.0D-16, -2.3D-15, -6.0D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.635726 1 Sb py 20 -0.453339 1 Sb py + 14 -0.346837 1 Sb py 16 0.213806 1 Sb px + 11 0.156310 1 Sb py 19 -0.152466 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-4.945529D-02 + MO Center= 1.6D-16, -3.5D-15, -1.4D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.670710 1 Sb pz 21 -0.478287 1 Sb pz + 15 -0.365924 1 Sb pz 12 0.164912 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 2.091986D-01 + MO Center= -8.6D-15, -1.2D-14, -7.7D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.030430 1 Sb s 5 -1.978722 1 Sb s + 34 -1.248126 1 Sb dxx 37 -1.248126 1 Sb dyy + 39 -1.248126 1 Sb dzz 28 -0.426828 1 Sb dxx + 31 -0.426828 1 Sb dyy 33 -0.426828 1 Sb dzz + 3 -0.340650 1 Sb s 4 -0.295864 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.646761D-01 + MO Center= -1.1D-14, 6.3D-15, 8.1D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.331560 1 Sb pz 21 1.284202 1 Sb pz + 15 -0.471951 1 Sb pz 12 0.203925 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.646761D-01 + MO Center= 2.7D-14, 4.2D-15, -7.0D-15, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.221126 1 Sb px 19 1.177696 1 Sb px + 17 0.531232 1 Sb py 20 0.512338 1 Sb py + 13 -0.432809 1 Sb px 14 -0.188287 1 Sb py + 10 0.187013 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.646761D-01 + MO Center= 4.2D-15, -2.2D-15, -7.0D-15, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.221144 1 Sb py 20 1.177714 1 Sb py + 16 -0.531057 1 Sb px 19 -0.512170 1 Sb px + 14 -0.432816 1 Sb py 13 0.188225 1 Sb px + 11 0.187015 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.273678D-01 + MO Center= -1.0D-14, 5.0D-15, 6.8D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.922102 1 Sb dyy 34 0.883088 1 Sb dxx + 31 0.281612 1 Sb dyy 28 -0.269697 1 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.273678D-01 + MO Center= 4.7D-16, 6.8D-16, 2.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.042227 1 Sb dzz 34 -0.554900 1 Sb dxx + 37 -0.487326 1 Sb dyy 33 -0.318298 1 Sb dzz + 28 0.169468 1 Sb dxx + + Vector 34 Occ=0.000000D+00 E= 3.273678D-01 + MO Center= 6.8D-16, 2.5D-15, 8.7D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806360 1 Sb dxy 29 -0.551666 1 Sb dxy + 23 0.182907 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.273678D-01 + MO Center= 2.4D-16, 1.8D-15, 1.3D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.802183 1 Sb dyz 32 -0.550390 1 Sb dyz + 26 0.182484 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 3.273678D-01 + MO Center= -9.5D-16, -5.6D-19, 1.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.802224 1 Sb dxz 30 -0.550403 1 Sb dxz + 24 0.182489 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 8.421253D-01 + MO Center= 3.9D-16, 3.3D-16, 5.0D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.855775 1 Sb s 34 -2.656868 1 Sb dxx + 37 -2.656868 1 Sb dyy 39 -2.656868 1 Sb dzz + 28 -1.225676 1 Sb dxx 31 -1.225676 1 Sb dyy + 33 -1.225676 1 Sb dzz 5 0.975884 1 Sb s + 4 -0.811775 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 9 7 8 13 + overlap 1.000 1.000 0.768 0.699 0.675 1.000 0.676 0.781 0.888 0.588 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 10 14 12 15 17 18 16 20 19 + overlap 0.603 0.862 0.717 0.525 1.000 0.898 0.935 0.892 0.939 0.942 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 27 26 25 28 30 31 + overlap 0.970 0.968 0.999 0.999 0.983 0.895 0.895 0.997 0.936 0.936 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 33 32 34 36 35 37 38 39 + overlap 0.983 0.806 0.803 0.994 0.991 0.993 0.996 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7518 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 3.13E-4 3.15E-4 3.16E-4 5.27E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:xcrho 48 63 84 0.39 0.40 0.41 0.39 0.40 0.41 4.91E-3 0.0 0.0 0.0 +dft:tabcd 47 62 84 0.25 0.26 0.26 0.25 0.26 0.26 3.14E-3 0.0 0.0 0.0 +dft:ebf 48 63 84 5.80E-2 6.45E-2 6.90E-2 6.11E-2 6.41E-2 6.68E-2 7.96E-4 0.0 0.0 0.0 +dft:excf 47 62 84 5.00E-2 5.02E-2 5.10E-2 4.96E-2 5.23E-2 5.47E-2 6.51E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 3.32E-3 3.32E-3 3.32E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.98E-5 5.16E-5 5.51E-5 9.18E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.50E-3 3.00E-3 1.96E-3 1.96E-3 1.97E-3 1.64E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 5.00E-3 6.18E-3 6.19E-3 6.19E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:dgemm 91 91 91 6.00E-3 7.25E-3 8.00E-3 5.73E-3 5.85E-3 5.91E-3 6.49E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 8.25E-3 1.10E-2 1.22E-2 1.22E-2 1.22E-2 1.22E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 8.00D-05s + + + Task times cpu: 1.6s wall: 1.6s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 T F T T T 1.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 0.810000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + VWN V Correlation Functional 1.000 local + Perdew 1991 Correlation Functional 0.810 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 106.2 + Time prior to 1st pass: 106.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.3591334247 -6.32D+03 1.74D-02 6.15D-01 106.4 + 8.06D-03 6.09D-01 + d= 0,ls=0.0,diis 2 -6315.3777650301 -1.86D-02 4.60D-03 2.86D-03 106.6 + 3.54D-03 1.85D-03 + d= 0,ls=0.0,diis 3 -6315.3790788426 -1.31D-03 1.43D-03 6.09D-04 106.8 + 1.02D-03 5.34D-04 + d= 0,ls=0.0,diis 4 -6315.3793633875 -2.85D-04 5.97D-05 3.01D-07 107.0 + 2.77D-05 2.26D-07 + d= 0,ls=0.0,diis 5 -6315.3793636750 -2.88D-07 3.05D-06 3.31D-09 107.2 + 1.03D-05 5.22D-09 + d= 0,ls=0.0,diis 6 -6315.3793636793 -4.32D-09 2.68D-07 6.25D-12 107.4 + 2.76D-07 2.80D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.379363679349 + One electron energy = -8692.727491980619 + Coulomb energy = 2543.638973054855 + Exchange-Corr. energy = -166.290844753586 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000065722 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.959845D+01 + MO Center= 8.9D-16, 1.5D-15, 1.8D-15, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.145005 1 Sb dxy 24 0.633417 1 Sb dxz + 26 0.621425 1 Sb dyz 22 -0.487399 1 Sb dxx + 27 0.435279 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.288224D+00 + MO Center= 3.1D-16, -3.1D-17, -1.9D-13, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.195613 1 Sb s 3 0.697275 1 Sb s + 2 -0.264433 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.837908D+00 + MO Center= -3.8D-14, -1.9D-14, 6.6D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.119833 1 Sb pz 12 -0.663408 1 Sb pz + 13 -0.305552 1 Sb px 9 -0.194325 1 Sb pz + 10 0.181014 1 Sb px 14 -0.152310 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.837908D+00 + MO Center= 4.0D-14, 1.3D-14, -6.1D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.061868 1 Sb px 10 -0.629068 1 Sb px + 14 0.358403 1 Sb py 15 0.338483 1 Sb pz + 11 -0.212324 1 Sb py 12 -0.200523 1 Sb pz + 7 -0.184267 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.837908D+00 + MO Center= -1.7D-15, 5.6D-15, -7.4D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.104054 1 Sb py 11 -0.654060 1 Sb py + 13 -0.386861 1 Sb px 10 0.229183 1 Sb px + 8 -0.191587 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.394712D+00 + MO Center= -3.3D-15, -8.4D-16, 6.0D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.039453 1 Sb dyy 28 -0.686560 1 Sb dxx + 25 -0.383137 1 Sb dyy 33 -0.352893 1 Sb dzz + 22 0.253062 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.394712D+00 + MO Center= 6.2D-15, 4.5D-15, 3.9D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.737847 1 Sb dxz 24 -0.640561 1 Sb dxz + 32 0.347074 1 Sb dyz 33 0.265291 1 Sb dzz + 29 0.163055 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.394712D+00 + MO Center= 8.6D-15, 5.1D-15, 3.7D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.685264 1 Sb dyz 26 -0.621180 1 Sb dyz + 30 -0.462408 1 Sb dxz 29 0.439645 1 Sb dxy + 28 -0.184966 1 Sb dxx 33 0.177951 1 Sb dzz + 24 0.170441 1 Sb dxz 23 -0.162051 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.394712D+00 + MO Center= -1.3D-14, -9.0D-15, 9.1D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.660201 1 Sb dxy 23 -0.611942 1 Sb dxy + 32 -0.582856 1 Sb dyz 33 0.283166 1 Sb dzz + 26 0.214838 1 Sb dyz 28 -0.199322 1 Sb dxx + 30 -0.170903 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.394712D+00 + MO Center= 1.1D-17, -2.9D-15, 4.0D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.905316 1 Sb dzz 28 -0.748033 1 Sb dxx + 29 -0.632485 1 Sb dxy 27 -0.333695 1 Sb dzz + 30 -0.310017 1 Sb dxz 22 0.275721 1 Sb dxx + 32 -0.274144 1 Sb dyz 23 0.233131 1 Sb dxy + 31 -0.157283 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-5.158669D-01 + MO Center= 5.3D-15, -5.1D-16, -2.9D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.674277 1 Sb s 4 0.506864 1 Sb s + 6 0.399331 1 Sb s 3 0.237817 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.354826D-01 + MO Center= -2.9D-13, -8.7D-14, -8.7D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.858518 1 Sb px 13 -0.427563 1 Sb px + 17 0.248059 1 Sb py 19 -0.227580 1 Sb px + 10 0.193035 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-2.354826D-01 + MO Center= 4.3D-13, -4.4D-13, 1.5D-12, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.872682 1 Sb pz 15 -0.434617 1 Sb pz + 21 -0.231335 1 Sb pz 12 0.196220 1 Sb pz + 17 -0.156897 1 Sb py 16 0.155106 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.354826D-01 + MO Center= -1.5D-13, 4.8D-13, -8.0D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.850940 1 Sb py 14 -0.423789 1 Sb py + 20 -0.225571 1 Sb py 16 -0.221670 1 Sb px + 18 0.192387 1 Sb pz 11 0.191332 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 9.512887D-02 + MO Center= 5.7D-14, -2.4D-14, -2.5D-11, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.906725 1 Sb s 5 -1.916219 1 Sb s + 34 -1.191373 1 Sb dxx 37 -1.191373 1 Sb dyy + 39 -1.191373 1 Sb dzz 28 -0.470308 1 Sb dxx + 31 -0.470308 1 Sb dyy 33 -0.470308 1 Sb dzz + 4 -0.397212 1 Sb s 3 -0.344107 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.326274D-01 + MO Center= 2.0D-13, -3.5D-12, 6.8D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.333664 1 Sb py 17 1.174725 1 Sb py + 14 -0.395022 1 Sb py 21 -0.192455 1 Sb pz + 11 0.170968 1 Sb py 18 -0.169519 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.326274D-01 + MO Center= 6.6D-12, 6.5D-13, 2.1D-12, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.290990 1 Sb px 16 1.137138 1 Sb px + 13 -0.382382 1 Sb px 21 0.372316 1 Sb pz + 18 0.327946 1 Sb pz 10 0.165498 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.326274D-01 + MO Center= -6.9D-12, 2.9D-12, 2.3D-11, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.282889 1 Sb pz 18 1.130002 1 Sb pz + 19 -0.386059 1 Sb px 15 -0.379983 1 Sb pz + 16 -0.340051 1 Sb px 12 0.164459 1 Sb pz + 20 0.163147 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.145874D-01 + MO Center= -1.3D-13, -3.0D-13, 6.1D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.473059 1 Sb dxz 35 -0.844797 1 Sb dxy + 38 0.614999 1 Sb dyz 30 -0.478681 1 Sb dxz + 29 0.274523 1 Sb dxy 32 -0.199848 1 Sb dyz + 24 0.161109 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.145874D-01 + MO Center= 1.1D-13, 3.0D-13, 1.7D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.595819 1 Sb dxy 36 0.796195 1 Sb dxz + 29 -0.518573 1 Sb dxy 38 0.285040 1 Sb dyz + 30 -0.258729 1 Sb dxz 23 0.174536 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.145874D-01 + MO Center= 1.8D-14, -1.3D-14, 7.7D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.674020 1 Sb dyz 36 -0.676740 1 Sb dxz + 32 -0.543985 1 Sb dyz 30 0.219911 1 Sb dxz + 26 0.183088 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.145874D-01 + MO Center= 4.6D-16, 4.6D-14, 2.3D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.969487 1 Sb dxx 37 -0.817195 1 Sb dyy + 28 -0.315042 1 Sb dxx 31 0.265553 1 Sb dyy + 39 -0.152292 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 2.145874D-01 + MO Center= 3.7D-16, -1.0D-14, 1.0D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.031541 1 Sb dzz 37 -0.647660 1 Sb dyy + 34 -0.383881 1 Sb dxx 33 -0.335207 1 Sb dzz + 31 0.210462 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.348432D-01 + MO Center= -1.5D-15, 3.9D-16, -5.9D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.872967 1 Sb s 34 -2.623997 1 Sb dxx + 37 -2.623997 1 Sb dyy 39 -2.623997 1 Sb dzz + 28 -1.034639 1 Sb dxx 31 -1.034639 1 Sb dyy + 33 -1.034639 1 Sb dzz 5 0.715186 1 Sb s + 4 -0.484512 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.959592D+01 + MO Center= 1.4D-16, -8.9D-17, 2.7D-15, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.929720 1 Sb dyy 27 -0.738667 1 Sb dzz + 23 0.242457 1 Sb dxy 22 -0.191053 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-5.281024D+00 + MO Center= 9.5D-17, -1.3D-16, -1.9D-13, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.188700 1 Sb s 3 0.696689 1 Sb s + 2 -0.264380 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.829749D+00 + MO Center= 1.2D-15, 8.4D-15, -7.6D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.163161 1 Sb py 11 -0.688960 1 Sb py + 8 -0.201804 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.829749D+00 + MO Center= -7.9D-14, 3.7D-15, 9.1D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.860164 1 Sb pz 13 0.794358 1 Sb px + 12 0.509490 1 Sb pz 10 -0.470512 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.829749D+00 + MO Center= 7.8D-14, -1.2D-14, -3.6D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.852039 1 Sb px 15 0.792707 1 Sb pz + 10 -0.504678 1 Sb px 12 -0.469534 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.383560D+00 + MO Center= -1.3D-15, 1.5D-15, 2.5D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.050974 1 Sb dyy 33 -0.668741 1 Sb dzz + 25 -0.387246 1 Sb dyy 28 -0.382233 1 Sb dxx + 27 0.246407 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.383560D+00 + MO Center= 2.8D-15, -1.1D-14, 4.4D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.774572 1 Sb dxz 24 -0.653866 1 Sb dxz + 29 -0.449216 1 Sb dxy 32 -0.194239 1 Sb dyz + 23 0.165520 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.383560D+00 + MO Center= -2.0D-14, 7.2D-15, 1.3D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.577051 1 Sb dxy 32 -0.905562 1 Sb dyz + 23 -0.581086 1 Sb dxy 26 0.333667 1 Sb dyz + 30 0.299009 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.383560D+00 + MO Center= 1.8D-14, 1.2D-14, 3.7D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.567016 1 Sb dyz 29 0.831742 1 Sb dxy + 26 -0.577389 1 Sb dyz 30 0.397365 1 Sb dxz + 23 -0.306467 1 Sb dxy 28 -0.161688 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.383560D+00 + MO Center= 1.7D-16, -7.5D-15, 3.8D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.978341 1 Sb dxx 33 -0.814908 1 Sb dzz + 22 -0.360483 1 Sb dxx 27 0.300264 1 Sb dzz + 32 0.291500 1 Sb dyz 31 -0.163433 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-4.203246D-01 + MO Center= 3.5D-15, -1.2D-15, -2.9D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.663768 1 Sb s 4 0.557716 1 Sb s + 6 0.458319 1 Sb s 3 0.243086 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.073776D-01 + MO Center= 8.4D-14, -3.5D-14, -1.6D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.748231 1 Sb px 13 -0.384515 1 Sb px + 19 -0.311582 1 Sb px 17 -0.308155 1 Sb py + 10 0.173930 1 Sb px 14 0.158360 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-1.073776D-01 + MO Center= -3.1D-13, -7.0D-13, -1.2D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.663031 1 Sb py 18 -0.362608 1 Sb pz + 14 -0.340731 1 Sb py 16 0.291945 1 Sb px + 20 -0.276102 1 Sb py 15 0.186344 1 Sb pz + 11 0.154125 1 Sb py 21 0.150999 1 Sb pz + 13 -0.150030 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.073776D-01 + MO Center= 2.3D-13, 7.2D-13, -9.2D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.723412 1 Sb pz 15 -0.371760 1 Sb pz + 17 0.348937 1 Sb py 21 -0.301246 1 Sb pz + 14 -0.179318 1 Sb py 12 0.168161 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.352727D-01 + MO Center= -4.7D-14, 1.3D-15, -2.7D-11, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.014012 1 Sb s 5 -1.884928 1 Sb s + 34 -1.240873 1 Sb dxx 37 -1.240873 1 Sb dyy + 39 -1.240873 1 Sb dzz 28 -0.508000 1 Sb dxx + 31 -0.508000 1 Sb dyy 33 -0.508000 1 Sb dzz + 4 -0.440379 1 Sb s 3 -0.345955 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.715107D-01 + MO Center= 2.7D-14, -7.7D-15, 1.9D-13, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.322882 1 Sb px 16 1.246661 1 Sb px + 13 -0.429171 1 Sb px 10 0.186243 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.715107D-01 + MO Center= 2.8D-14, 2.9D-13, 2.0D-13, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.322808 1 Sb py 17 1.246591 1 Sb py + 14 -0.429147 1 Sb py 11 0.186233 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.715107D-01 + MO Center= -2.0D-14, -2.9D-13, 2.7D-11, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.328302 1 Sb pz 18 1.251768 1 Sb pz + 15 -0.430929 1 Sb pz 12 0.187006 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.935985D-01 + MO Center= -1.1D-13, -1.4D-13, 2.4D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.790385 1 Sb dxy 29 -0.564814 1 Sb dxy + 23 0.189526 1 Sb dxy 36 -0.187741 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.935985D-01 + MO Center= -1.3D-15, 1.5D-13, 1.4D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.796168 1 Sb dxz 30 -0.566639 1 Sb dxz + 24 0.190139 1 Sb dxz 35 0.190111 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.935985D-01 + MO Center= 1.2D-13, 2.5D-15, 1.4D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.800076 1 Sb dyz 32 -0.567872 1 Sb dyz + 26 0.190552 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.935985D-01 + MO Center= 2.3D-15, 5.2D-16, 6.1D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.039893 1 Sb dyy 39 -0.588285 1 Sb dzz + 34 -0.451608 1 Sb dxx 31 -0.328056 1 Sb dyy + 33 0.185587 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 2.935985D-01 + MO Center= -2.6D-15, 1.8D-16, 1.3D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.940029 1 Sb dxx 39 -0.861119 1 Sb dzz + 28 -0.296552 1 Sb dxx 33 0.271658 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 7.808776D-01 + MO Center= 6.6D-15, -1.1D-15, -1.9D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.780630 1 Sb s 34 -2.601082 1 Sb dxx + 37 -2.601082 1 Sb dyy 39 -2.601082 1 Sb dzz + 28 -1.016743 1 Sb dxx 31 -1.016743 1 Sb dyy + 33 -1.016743 1 Sb dzz 5 0.726330 1 Sb s + 4 -0.468621 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 11 + overlap 1.000 1.000 0.849 0.853 0.710 1.000 0.885 0.893 0.983 0.667 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 12 13 10 15 17 18 16 19 20 + overlap 0.770 0.735 0.613 0.790 1.000 0.875 0.820 0.904 0.940 0.862 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 21 23 24 25 27 26 28 30 29 + overlap 0.866 0.906 0.898 1.000 0.768 0.811 0.588 1.000 0.975 0.941 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 33 32 34 35 36 37 38 39 + overlap 0.947 0.766 0.817 0.933 0.734 0.734 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 9.99D-08 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 3.12E-4 3.14E-4 3.16E-4 5.26E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.20 0.0 0.0 0.0 +dft:xcrho 54 61 78 0.17 0.18 0.18 0.17 0.18 0.18 2.35E-3 0.0 0.0 0.0 +dft:tabcd 54 61 78 0.24 0.25 0.26 0.24 0.25 0.26 3.28E-3 0.0 0.0 0.0 +dft:ebf 54 61 78 6.30E-2 6.62E-2 7.10E-2 6.23E-2 6.46E-2 6.70E-2 8.59E-4 0.0 0.0 0.0 +dft:excf 54 61 78 5.30E-2 6.20E-2 6.70E-2 5.83E-2 6.21E-2 6.46E-2 8.28E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.75E-3 4.00E-3 3.34E-3 3.34E-3 3.34E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.84E-5 5.04E-5 5.29E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 9.99E-4 1.00E-3 1.93E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 6.15E-3 6.15E-3 6.15E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.20 0.0 0.0 0.0 +dft:dgemm 91 91 91 7.00E-3 7.75E-3 8.00E-3 5.71E-3 5.81E-3 5.85E-3 6.43E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 9.75E-3 1.30E-2 1.26E-2 1.26E-2 1.26E-2 1.26E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 3.94D-05s + + + Task times cpu: 1.4s wall: 1.4s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F T 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B1B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + Becke 1988 Exchange Functional 0.720 + B95 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 107.6 + Time prior to 1st pass: 107.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.9706454348 -6.32D+03 1.69D-02 4.19D-01 107.9 + 7.61D-03 4.12D-01 + d= 0,ls=0.0,diis 2 -6315.9881804797 -1.75D-02 4.06D-03 2.61D-03 108.1 + 3.41D-03 1.91D-03 + d= 0,ls=0.0,diis 3 -6315.9894166709 -1.24D-03 1.28D-03 4.69D-04 108.3 + 8.54D-04 4.23D-04 + d= 0,ls=0.0,diis 4 -6315.9896319752 -2.15D-04 6.80D-05 2.38D-07 108.6 + 9.69D-05 3.39D-07 + d= 0,ls=0.0,diis 5 -6315.9896324946 -5.19D-07 7.08D-06 6.37D-09 108.8 + 2.67D-05 1.98D-08 + d= 0,ls=0.0,diis 6 -6315.9896325133 -1.86D-08 4.11D-07 1.98D-11 109.0 + 6.16D-07 5.58D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.989632513250 + One electron energy = -8692.915254699530 + Coulomb energy = 2543.838770160367 + Exchange-Corr. energy = -166.913147974088 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000065090 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.972038D+01 + MO Center= 5.7D-16, 1.8D-16, -4.0D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.972182 1 Sb dzz 22 -0.633136 1 Sb dxx + 25 -0.339046 1 Sb dyy 26 -0.159599 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.354023D+00 + MO Center= 2.9D-16, -4.7D-16, -5.2D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.199991 1 Sb s 3 0.698246 1 Sb s + 2 -0.263828 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.891156D+00 + MO Center= -1.7D-16, -2.3D-17, 5.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.136720 1 Sb pz 12 -0.672637 1 Sb pz + 14 0.281983 1 Sb py 9 -0.196902 1 Sb pz + 11 -0.166859 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.891156D+00 + MO Center= 5.4D-17, 4.7D-16, -3.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.101391 1 Sb py 11 -0.651732 1 Sb py + 13 -0.286731 1 Sb px 15 -0.276693 1 Sb pz + 8 -0.190783 1 Sb py 10 0.169669 1 Sb px + 12 0.163729 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.891156D+00 + MO Center= 2.3D-18, -1.7D-16, 2.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.135532 1 Sb px 10 -0.671934 1 Sb px + 14 0.281529 1 Sb py 7 -0.196696 1 Sb px + 11 -0.166591 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.422808D+00 + MO Center= 4.0D-16, -9.8D-16, -8.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.397742 1 Sb dxz 29 1.073685 1 Sb dxy + 24 -0.514409 1 Sb dxz 23 -0.395147 1 Sb dxy + 28 -0.289298 1 Sb dxx 31 0.167742 1 Sb dyy + 32 -0.153788 1 Sb dyz + + Vector 20 Occ=1.000000D+00 E=-1.422808D+00 + MO Center= -4.6D-16, 9.9D-17, -8.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.001592 1 Sb dyy 28 -0.728010 1 Sb dxx + 25 -0.368614 1 Sb dyy 29 -0.303587 1 Sb dxy + 33 -0.273582 1 Sb dzz 22 0.267928 1 Sb dxx + 30 -0.248178 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.422808D+00 + MO Center= -5.2D-17, 5.3D-16, -4.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.455947 1 Sb dxy 30 -1.115283 1 Sb dxz + 23 -0.535830 1 Sb dxy 24 0.410456 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.422808D+00 + MO Center= -9.7D-17, -1.7D-17, -9.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.323340 1 Sb dyz 33 0.723024 1 Sb dzz + 26 -0.487027 1 Sb dyz 28 -0.478439 1 Sb dxx + 27 -0.266093 1 Sb dzz 31 -0.244585 1 Sb dyy + 22 0.176079 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.422808D+00 + MO Center= -1.9D-16, 1.7D-16, -3.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.260945 1 Sb dyz 33 -0.715381 1 Sb dzz + 28 0.534027 1 Sb dxx 26 -0.464064 1 Sb dyz + 30 0.342571 1 Sb dxz 27 0.263281 1 Sb dzz + 22 -0.196537 1 Sb dxx 31 0.181354 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-5.238380D-01 + MO Center= 3.0D-15, -1.7D-15, -6.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.680173 1 Sb s 4 0.494058 1 Sb s + 6 0.411122 1 Sb s 3 0.236534 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.368503D-01 + MO Center= -3.1D-15, 1.7D-15, 2.4D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.685532 1 Sb pz 17 -0.425344 1 Sb py + 16 -0.401509 1 Sb px 15 -0.340658 1 Sb pz + 14 0.211363 1 Sb py 13 0.199520 1 Sb px + 21 -0.180640 1 Sb pz 12 0.153570 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.368503D-01 + MO Center= 1.3D-15, -1.7D-15, 3.3D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.793780 1 Sb py 14 -0.394449 1 Sb py + 18 0.347896 1 Sb pz 16 -0.246906 1 Sb px + 20 -0.209163 1 Sb py 11 0.177820 1 Sb py + 15 -0.172878 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-2.368503D-01 + MO Center= 4.4D-15, 1.7D-15, 4.9D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.768055 1 Sb px 18 0.470208 1 Sb pz + 13 -0.381665 1 Sb px 15 -0.233658 1 Sb pz + 19 -0.202385 1 Sb px 10 0.172057 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.083977D-01 + MO Center= -6.7D-14, -7.9D-14, -1.9D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.950705 1 Sb s 5 -1.911789 1 Sb s + 34 -1.210977 1 Sb dxx 37 -1.210977 1 Sb dyy + 39 -1.210977 1 Sb dzz 28 -0.477032 1 Sb dxx + 31 -0.477032 1 Sb dyy 33 -0.477032 1 Sb dzz + 4 -0.398540 1 Sb s 3 -0.343701 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.435707D-01 + MO Center= -1.1D-14, 9.8D-14, -3.3D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.348426 1 Sb py 17 1.186778 1 Sb py + 14 -0.398400 1 Sb py 11 0.172189 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.435707D-01 + MO Center= -6.0D-15, -8.7D-15, 4.1D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.303542 1 Sb pz 18 1.147274 1 Sb pz + 15 -0.385139 1 Sb pz 19 -0.346240 1 Sb px + 16 -0.304733 1 Sb px 12 0.166458 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.435707D-01 + MO Center= 6.2D-14, 8.3D-15, 1.6D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.304578 1 Sb px 16 1.148186 1 Sb px + 13 -0.385445 1 Sb px 21 0.345307 1 Sb pz + 18 0.303912 1 Sb pz 10 0.166590 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.333437D-01 + MO Center= 1.7D-14, 9.8D-16, 4.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.490366 1 Sb dxy 38 0.963082 1 Sb dyz + 29 -0.481334 1 Sb dxy 36 0.336410 1 Sb dxz + 32 -0.311040 1 Sb dyz 23 0.161701 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 2.333437D-01 + MO Center= -2.1D-15, -2.1D-15, 6.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.657688 1 Sb dxz 35 -0.613746 1 Sb dxy + 30 -0.535372 1 Sb dxz 38 0.370754 1 Sb dyz + 29 0.198217 1 Sb dxy 24 0.179855 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.333437D-01 + MO Center= 5.9D-16, -1.4D-15, -2.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.482248 1 Sb dyz 35 -0.814888 1 Sb dxy + 36 -0.633223 1 Sb dxz 32 -0.478712 1 Sb dyz + 29 0.263179 1 Sb dxy 30 0.204508 1 Sb dxz + 26 0.160820 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.333437D-01 + MO Center= 1.5D-15, -1.4D-14, -4.5D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.950104 1 Sb dyy 39 -0.847138 1 Sb dzz + 31 -0.306849 1 Sb dyy 33 0.273595 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 2.333437D-01 + MO Center= -1.9D-15, -3.1D-15, 1.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.037668 1 Sb dxx 39 -0.608006 1 Sb dzz + 37 -0.429663 1 Sb dyy 28 -0.335129 1 Sb dxx + 33 0.196364 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 7.508237D-01 + MO Center= 1.6D-15, 1.0D-15, -1.4D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.842541 1 Sb s 34 -2.619527 1 Sb dxx + 37 -2.619527 1 Sb dyy 39 -2.619527 1 Sb dzz + 28 -1.043866 1 Sb dxx 31 -1.043866 1 Sb dyy + 33 -1.043866 1 Sb dzz 5 0.739713 1 Sb s + 4 -0.505014 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.971777D+01 + MO Center= -4.1D-17, 1.9D-16, 7.8D-18, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.481022 1 Sb dxy 25 -0.477563 1 Sb dyy + 22 0.282925 1 Sb dxx 24 -0.265595 1 Sb dxz + 27 0.194637 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.346526D+00 + MO Center= 3.2D-16, -5.4D-16, -2.7D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.192574 1 Sb s 3 0.697479 1 Sb s + 2 -0.263706 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.882772D+00 + MO Center= 9.4D-17, 2.7D-16, -5.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.901590 1 Sb py 15 -0.732972 1 Sb pz + 11 -0.533474 1 Sb py 12 0.433702 1 Sb pz + 8 -0.156164 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.882772D+00 + MO Center= -1.1D-17, -8.2D-16, 8.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.822172 1 Sb pz 14 0.734235 1 Sb py + 12 -0.486482 1 Sb pz 11 -0.434449 1 Sb py + 13 -0.396760 1 Sb px 10 0.234764 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.882772D+00 + MO Center= 5.0D-16, -5.1D-16, 6.0D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.092105 1 Sb px 10 -0.646202 1 Sb px + 15 0.399089 1 Sb pz 12 -0.236142 1 Sb pz + 7 -0.189164 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.412501D+00 + MO Center= -5.4D-16, 1.7D-17, -3.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.989420 1 Sb dyy 28 -0.810551 1 Sb dxx + 25 -0.364017 1 Sb dyy 22 0.298209 1 Sb dxx + 29 0.189193 1 Sb dxy 33 -0.178870 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.412501D+00 + MO Center= 4.1D-16, 1.6D-16, 2.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.004462 1 Sb dxy 30 -0.961597 1 Sb dxz + 33 -0.637340 1 Sb dzz 28 0.473097 1 Sb dxx + 32 -0.391924 1 Sb dyz 23 -0.369551 1 Sb dxy + 24 0.353780 1 Sb dxz 27 0.234483 1 Sb dzz + 22 -0.174057 1 Sb dxx 31 0.164243 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.412501D+00 + MO Center= -2.5D-16, 9.3D-17, 2.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.520544 1 Sb dxz 33 -0.570450 1 Sb dzz + 24 -0.559422 1 Sb dxz 28 0.341673 1 Sb dxx + 29 0.271793 1 Sb dxy 31 0.228778 1 Sb dyy + 27 0.209874 1 Sb dzz 32 -0.162189 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.412501D+00 + MO Center= -3.8D-16, 3.2D-16, 1.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.281917 1 Sb dxy 32 -0.705620 1 Sb dyz + 33 0.604623 1 Sb dzz 23 -0.471629 1 Sb dxy + 30 0.385167 1 Sb dxz 28 -0.363440 1 Sb dxx + 26 0.259604 1 Sb dyz 31 -0.241183 1 Sb dyy + 27 -0.222446 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.412501D+00 + MO Center= -8.5D-17, -2.1D-16, -1.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.643530 1 Sb dyz 29 0.799559 1 Sb dxy + 26 -0.604669 1 Sb dyz 23 -0.294165 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-4.289142D-01 + MO Center= 3.7D-15, -5.5D-15, -4.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.645701 1 Sb s 4 0.555067 1 Sb s + 6 0.473521 1 Sb s 3 0.240081 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-9.942950D-02 + MO Center= -3.0D-14, -5.7D-15, 4.3D-14, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.770194 1 Sb py 14 -0.400928 1 Sb py + 20 -0.365782 1 Sb py 11 0.181382 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-9.942950D-02 + MO Center= 1.1D-14, 1.3D-14, -1.2D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.777619 1 Sb pz 15 -0.404793 1 Sb pz + 21 -0.369308 1 Sb pz 12 0.183131 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-9.942950D-02 + MO Center= -4.6D-15, -6.7D-16, -2.8D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.771612 1 Sb px 13 -0.401667 1 Sb px + 19 -0.366456 1 Sb px 10 0.181716 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.379568D-01 + MO Center= -2.4D-14, -1.1D-13, -1.1D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.025015 1 Sb s 5 -1.893530 1 Sb s + 34 -1.246891 1 Sb dxx 37 -1.246891 1 Sb dyy + 39 -1.246891 1 Sb dzz 28 -0.504581 1 Sb dxx + 31 -0.504581 1 Sb dyy 33 -0.504581 1 Sb dzz + 4 -0.434224 1 Sb s 3 -0.346886 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.799404D-01 + MO Center= 6.0D-14, 1.1D-13, 2.8D-14, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.120047 1 Sb py 17 1.079103 1 Sb py + 19 0.646866 1 Sb px 16 0.623219 1 Sb px + 14 -0.374281 1 Sb py 21 0.261851 1 Sb pz + 18 0.252279 1 Sb pz 13 -0.216161 1 Sb px + 11 0.162433 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.799404D-01 + MO Center= 2.0D-14, -1.9D-14, 3.1D-14, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.995700 1 Sb pz 18 0.959302 1 Sb pz + 19 0.628574 1 Sb px 16 0.605596 1 Sb px + 20 -0.595804 1 Sb py 17 -0.574024 1 Sb py + 15 -0.332729 1 Sb pz 13 -0.210048 1 Sb px + 14 0.199097 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.799404D-01 + MO Center= -5.3D-14, 2.4D-14, 4.9D-14, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.963310 1 Sb px 16 0.928095 1 Sb px + 21 -0.825543 1 Sb pz 18 -0.795365 1 Sb pz + 20 -0.363345 1 Sb py 17 -0.350062 1 Sb py + 13 -0.321905 1 Sb px 15 0.275868 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 3.010689D-01 + MO Center= -1.4D-14, 4.0D-16, -4.6D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.805066 1 Sb dxz 30 -0.567386 1 Sb dxz + 24 0.190076 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.010689D-01 + MO Center= 7.3D-15, 4.6D-15, 4.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.545779 1 Sb dxy 38 0.934478 1 Sb dyz + 29 -0.485885 1 Sb dxy 32 -0.293735 1 Sb dyz + 23 0.162773 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 3.010689D-01 + MO Center= 2.7D-14, -1.5D-14, -4.6D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.544497 1 Sb dyz 35 -0.934322 1 Sb dxy + 32 -0.485482 1 Sb dyz 29 0.293685 1 Sb dxy + 26 0.162638 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.010689D-01 + MO Center= -3.5D-15, 2.4D-15, -2.0D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.947086 1 Sb dxx 37 -0.851665 1 Sb dyy + 28 -0.297698 1 Sb dxx 31 0.267704 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 3.010689D-01 + MO Center= -1.6D-15, -3.2D-17, 5.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.038521 1 Sb dzz 37 -0.601892 1 Sb dyy + 34 -0.436630 1 Sb dxx 33 -0.326438 1 Sb dzz + 31 0.189193 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.907841D-01 + MO Center= 1.5D-15, 1.8D-15, 1.0D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.776261 1 Sb s 34 -2.603052 1 Sb dxx + 37 -2.603052 1 Sb dyy 39 -2.603052 1 Sb dzz + 28 -1.031621 1 Sb dxx 31 -1.031621 1 Sb dyy + 33 -1.031621 1 Sb dzz 5 0.749248 1 Sb s + 4 -0.494003 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 9 8 13 + overlap 1.000 1.000 0.959 0.818 0.788 1.000 0.820 0.894 0.731 0.807 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 11 10 12 15 17 16 18 22 19 + overlap 0.603 0.711 0.722 0.695 1.000 0.836 0.840 0.917 0.678 0.955 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 23 23 24 26 25 27 28 29 31 + overlap 0.767 0.657 0.628 1.000 0.784 0.852 0.831 1.000 0.858 0.777 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 33 32 34 36 35 37 38 39 + overlap 0.660 0.983 0.906 0.922 0.862 0.862 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.05E-4 3.06E-4 3.09E-4 5.15E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:xcrho 48 63 96 0.39 0.39 0.40 0.39 0.40 0.41 4.24E-3 0.0 0.0 0.0 +dft:tabcd 48 63 96 0.25 0.26 0.27 0.25 0.26 0.27 2.77E-3 0.0 0.0 0.0 +dft:ebf 48 63 96 5.80E-2 6.32E-2 6.80E-2 6.04E-2 6.41E-2 6.78E-2 7.06E-4 0.0 0.0 0.0 +dft:excf 48 63 96 5.40E-2 6.00E-2 6.80E-2 5.58E-2 5.91E-2 6.33E-2 6.59E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.75E-3 2.00E-3 3.30E-3 3.31E-3 3.31E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.67E-5 4.99E-5 5.27E-5 8.78E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.94E-3 1.94E-3 1.94E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 6.50E-3 7.00E-3 6.15E-3 6.15E-3 6.16E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 3.25E-3 4.00E-3 5.66E-3 5.77E-3 5.82E-3 6.39E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.02E-2 1.20E-2 1.28E-2 1.28E-2 1.28E-2 1.28E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 1.6s wall: 1.6s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.530000 + 2 T T F F T 0.730000 0.000000 + 3 F F T T F 0.000000 0.470000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.530 + Becke 1988 Exchange Functional 0.470 + Lee-Yang-Parr Correlation Functional 0.730 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 109.3 + Time prior to 1st pass: 109.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6314.5476667210 -6.31D+03 1.28D-02 1.90D-01 109.5 + 4.69D-03 1.82D-01 + d= 0,ls=0.0,diis 2 -6314.5618339084 -1.42D-02 1.84D-03 1.29D-03 109.6 + 2.33D-03 7.95D-04 + d= 0,ls=0.0,diis 3 -6314.5623959608 -5.62D-04 6.42D-04 8.61D-05 109.8 + 4.19D-04 8.67D-05 + d= 0,ls=0.0,diis 4 -6314.5624392083 -4.32D-05 1.24D-04 1.19D-06 110.0 + 2.20D-04 1.51D-06 + d= 0,ls=0.0,diis 5 -6314.5624414627 -2.25D-06 1.58D-05 1.03D-08 110.2 + 3.77D-05 4.12D-08 + d= 0,ls=0.0,diis 6 -6314.5624415069 -4.41D-08 9.17D-07 1.32D-10 110.4 + 1.19D-06 4.99D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6314.562441506852 + One electron energy = -8692.328861999518 + Coulomb energy = 2543.243817722610 + Exchange-Corr. energy = -165.477397229944 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000070452 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.010418D+01 + MO Center= 3.9D-17, 1.2D-16, -1.1D-15, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.955747 1 Sb dzz 25 -0.706457 1 Sb dyy + 22 -0.249290 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-5.614542D+00 + MO Center= 1.2D-16, -4.7D-16, 3.4D-14, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.193183 1 Sb s 3 0.698729 1 Sb s + 2 -0.262626 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.095645D+00 + MO Center= 6.4D-16, -8.7D-15, 1.0D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.101878 1 Sb py 11 -0.651525 1 Sb py + 15 0.384665 1 Sb pz 12 -0.227447 1 Sb pz + 8 -0.190681 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.095645D+00 + MO Center= -1.5D-15, -2.9D-17, 1.3D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.166629 1 Sb px 10 -0.689811 1 Sb px + 7 -0.201886 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.095645D+00 + MO Center= 5.2D-16, 9.2D-15, -1.2D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.103949 1 Sb pz 12 -0.652749 1 Sb pz + 14 -0.388106 1 Sb py 11 0.229482 1 Sb py + 9 -0.191039 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.520197D+00 + MO Center= 4.9D-16, -3.1D-16, -3.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.992851 1 Sb dyy 28 -0.819655 1 Sb dxx + 25 -0.364917 1 Sb dyy 22 0.301260 1 Sb dxx + 33 -0.173196 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.520197D+00 + MO Center= 3.5D-15, -5.1D-16, -5.9D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.578462 1 Sb dyz 29 -0.934915 1 Sb dxy + 26 -0.580156 1 Sb dyz 23 0.343623 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.520197D+00 + MO Center= -3.8D-15, -1.6D-16, -2.6D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.542788 1 Sb dxy 32 0.879206 1 Sb dyz + 23 -0.567044 1 Sb dxy 26 -0.323148 1 Sb dyz + 33 0.271950 1 Sb dzz 28 -0.152804 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.520197D+00 + MO Center= -2.1D-15, 1.4D-15, -8.7D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.915134 1 Sb dxz 33 0.872279 1 Sb dzz + 28 -0.551271 1 Sb dxx 24 -0.336353 1 Sb dxz + 29 -0.332372 1 Sb dxy 27 -0.320602 1 Sb dzz + 31 -0.321008 1 Sb dyy 32 -0.313570 1 Sb dyz + 22 0.202617 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.520197D+00 + MO Center= 8.2D-16, -2.9D-16, -9.7D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.592392 1 Sb dxz 24 -0.585276 1 Sb dxz + 33 -0.508297 1 Sb dzz 28 0.352399 1 Sb dxx + 27 0.186822 1 Sb dzz 31 0.155898 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-5.863361D-01 + MO Center= -5.6D-16, -2.1D-15, 1.3D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.665848 1 Sb s 4 0.470026 1 Sb s + 6 0.444900 1 Sb s 3 0.231080 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.706876D-01 + MO Center= 1.4D-13, 1.1D-13, -2.6D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.882204 1 Sb pz 15 -0.440900 1 Sb pz + 21 -0.244168 1 Sb pz 12 0.198696 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.706876D-01 + MO Center= -1.0D-13, -1.1D-13, 8.1D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.670660 1 Sb py 16 0.574715 1 Sb px + 14 -0.335176 1 Sb py 13 -0.287226 1 Sb px + 20 -0.185618 1 Sb py 19 -0.159064 1 Sb px + 11 0.151050 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-2.706876D-01 + MO Center= -4.1D-14, 3.4D-14, 8.1D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.673008 1 Sb px 17 -0.584918 1 Sb py + 13 -0.336350 1 Sb px 14 0.292325 1 Sb py + 19 -0.186268 1 Sb px 20 0.161888 1 Sb py + 10 0.151579 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.352972D-01 + MO Center= -1.0D-13, 7.4D-15, -1.2D-12, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.066898 1 Sb s 5 -1.905260 1 Sb s + 34 -1.265394 1 Sb dxx 37 -1.265394 1 Sb dyy + 39 -1.265394 1 Sb dzz 28 -0.496267 1 Sb dxx + 31 -0.496267 1 Sb dyy 33 -0.496267 1 Sb dzz + 4 -0.410096 1 Sb s 3 -0.345461 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.718084D-01 + MO Center= 9.2D-14, 2.6D-15, -2.5D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.348095 1 Sb px 16 1.194398 1 Sb px + 13 -0.402538 1 Sb px 10 0.173879 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.718084D-01 + MO Center= -2.3D-15, -4.8D-14, 8.1D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.346536 1 Sb pz 18 1.193017 1 Sb pz + 15 -0.402072 1 Sb pz 12 0.173678 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.718084D-01 + MO Center= -3.5D-15, 4.0D-14, -2.5D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.346536 1 Sb py 17 1.193017 1 Sb py + 14 -0.402072 1 Sb py 11 0.173678 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.789844D-01 + MO Center= 2.4D-15, 7.7D-15, -5.7D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.804382 1 Sb dxz 30 -0.584052 1 Sb dxz + 24 0.195976 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.789844D-01 + MO Center= 1.3D-13, -1.2D-14, -3.3D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.754505 1 Sb dxy 29 -0.567907 1 Sb dxy + 38 -0.426616 1 Sb dyz 23 0.190559 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.789844D-01 + MO Center= -1.3D-13, -3.1D-14, -5.4D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.753391 1 Sb dyz 32 -0.567547 1 Sb dyz + 35 0.427920 1 Sb dxy 26 0.190438 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.789844D-01 + MO Center= 1.0D-16, 4.0D-15, -5.6D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.909835 1 Sb dyy 39 -0.896106 1 Sb dzz + 31 -0.294500 1 Sb dyy 33 0.290056 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 2.789844D-01 + MO Center= 8.9D-15, 4.4D-16, -2.0D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.042660 1 Sb dxx 39 -0.533220 1 Sb dzz + 37 -0.509441 1 Sb dyy 28 -0.337494 1 Sb dxx + 33 0.172595 1 Sb dzz 31 0.164898 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 8.138308D-01 + MO Center= 6.1D-16, -4.8D-16, 7.4D-14, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.766889 1 Sb s 34 -2.610255 1 Sb dxx + 37 -2.610255 1 Sb dyy 39 -2.610255 1 Sb dzz + 28 -1.080523 1 Sb dxx 31 -1.080523 1 Sb dyy + 33 -1.080523 1 Sb dzz 5 0.822550 1 Sb s + 4 -0.576016 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.010125D+01 + MO Center= -2.1D-16, 6.9D-17, -2.3D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.119644 1 Sb dxy 26 1.014120 1 Sb dyz + 27 0.472202 1 Sb dzz 22 -0.237347 1 Sb dxx + 25 -0.234855 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.603937D+00 + MO Center= -4.7D-17, -1.2D-16, 2.2D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.183243 1 Sb s 3 0.697811 1 Sb s + 2 -0.262455 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.083394D+00 + MO Center= 7.3D-17, 9.7D-17, 4.4D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.101215 1 Sb py 11 -0.651130 1 Sb py + 15 0.351550 1 Sb pz 12 -0.207866 1 Sb pz + 8 -0.190570 1 Sb py 13 -0.186663 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-4.083394D+00 + MO Center= 1.9D-16, -3.9D-16, 5.1D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.098170 1 Sb pz 12 -0.649329 1 Sb pz + 14 -0.305076 1 Sb py 13 0.268436 1 Sb px + 9 -0.190043 1 Sb pz 11 0.180387 1 Sb py + 10 -0.158722 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.083394D+00 + MO Center= -2.3D-16, 9.6D-17, 4.2D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.124369 1 Sb px 10 -0.664820 1 Sb px + 14 0.255655 1 Sb py 15 -0.203818 1 Sb pz + 7 -0.194577 1 Sb px 11 -0.151164 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.508349D+00 + MO Center= -4.7D-16, 2.9D-16, -5.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.996834 1 Sb dxx 31 -0.822951 1 Sb dyy + 22 -0.366240 1 Sb dxx 25 0.302355 1 Sb dyy + 33 -0.173883 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.508349D+00 + MO Center= 4.3D-15, 1.2D-15, -2.2D-14, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.966705 1 Sb dzz 30 -0.654882 1 Sb dxz + 31 -0.631832 1 Sb dyy 27 -0.355170 1 Sb dzz + 28 -0.334873 1 Sb dxx 32 -0.286868 1 Sb dyz + 24 0.240606 1 Sb dxz 25 0.232137 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.508349D+00 + MO Center= -6.8D-15, 4.4D-15, -1.3D-14, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.361031 1 Sb dyz 29 0.938711 1 Sb dxy + 30 -0.812165 1 Sb dxz 26 -0.500047 1 Sb dyz + 23 -0.344885 1 Sb dxy 24 0.298392 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.508349D+00 + MO Center= 7.9D-15, -5.8D-16, -5.6D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.513206 1 Sb dxy 32 -1.036035 1 Sb dyz + 23 -0.555956 1 Sb dxy 26 0.380642 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.508349D+00 + MO Center= -5.3D-15, -4.9D-15, -1.7D-14, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.520810 1 Sb dxz 32 0.629541 1 Sb dyz + 24 -0.558750 1 Sb dxz 29 0.481521 1 Sb dxy + 33 0.391183 1 Sb dzz 26 -0.231295 1 Sb dyz + 31 -0.230167 1 Sb dyy 23 -0.176912 1 Sb dxy + 28 -0.161016 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-4.499398D-01 + MO Center= -2.4D-16, -4.2D-16, -3.6D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.636715 1 Sb s 4 0.522884 1 Sb s + 6 0.523777 1 Sb s 3 0.233831 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-6.123953D-02 + MO Center= -3.8D-14, -1.4D-14, 2.8D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.674999 1 Sb pz 21 -0.474158 1 Sb pz + 15 -0.369872 1 Sb pz 12 0.167870 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-6.123953D-02 + MO Center= 2.7D-14, 3.3D-14, -7.0D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.540593 1 Sb px 17 0.404211 1 Sb py + 19 -0.379743 1 Sb px 13 -0.296223 1 Sb px + 20 -0.283941 1 Sb py 14 -0.221491 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-6.123953D-02 + MO Center= 2.5D-14, -2.0D-15, -7.4D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.540633 1 Sb py 16 -0.404216 1 Sb px + 20 -0.379771 1 Sb py 14 -0.296245 1 Sb py + 19 0.283944 1 Sb px 13 0.221494 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.543104D-01 + MO Center= 9.3D-15, 5.1D-15, -5.6D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.198809 1 Sb s 5 -1.880991 1 Sb s + 34 -1.327513 1 Sb dxx 37 -1.327513 1 Sb dyy + 39 -1.327513 1 Sb dzz 28 -0.530866 1 Sb dxx + 31 -0.530866 1 Sb dyy 33 -0.530866 1 Sb dzz + 4 -0.444150 1 Sb s 3 -0.347678 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.047855D-01 + MO Center= -4.2D-15, -9.5D-16, 5.6D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.329575 1 Sb pz 21 1.285903 1 Sb pz + 15 -0.472810 1 Sb pz 12 0.205642 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.047855D-01 + MO Center= -4.9D-15, 6.0D-16, 5.2D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.329404 1 Sb px 19 1.285738 1 Sb px + 13 -0.472750 1 Sb px 10 0.205615 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.047855D-01 + MO Center= 4.2D-16, 1.6D-15, 5.0D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.329405 1 Sb py 20 1.285739 1 Sb py + 14 -0.472750 1 Sb py 11 0.205615 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.531335D-01 + MO Center= 6.7D-14, -2.4D-13, 1.0D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.662593 1 Sb dxy 36 -0.680336 1 Sb dxz + 29 -0.519653 1 Sb dxy 30 0.212643 1 Sb dxz + 38 0.189579 1 Sb dyz 23 0.173731 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 3.531335D-01 + MO Center= 3.0D-16, -2.1D-16, 6.7D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.739672 1 Sb dyz 32 -0.543745 1 Sb dyz + 36 0.486367 1 Sb dxz 26 0.181785 1 Sb dyz + 30 -0.152017 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.531335D-01 + MO Center= -7.8D-14, 2.4D-13, 5.9D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.601124 1 Sb dxz 35 0.706255 1 Sb dxy + 30 -0.500441 1 Sb dxz 38 -0.447899 1 Sb dyz + 29 -0.220744 1 Sb dxy 24 0.167307 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.531335D-01 + MO Center= -2.9D-15, -1.8D-14, 1.4D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.901756 1 Sb dxx 37 -0.904617 1 Sb dyy + 28 -0.281849 1 Sb dxx 31 0.282743 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 3.531335D-01 + MO Center= -3.0D-16, -2.0D-15, 9.0D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.042911 1 Sb dzz 34 -0.523932 1 Sb dxx + 37 -0.518979 1 Sb dyy 33 -0.325968 1 Sb dzz + 28 0.163758 1 Sb dxx 31 0.162210 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 8.418958D-01 + MO Center= 5.9D-16, -9.2D-16, -1.3D-13, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.649525 1 Sb s 34 -2.583710 1 Sb dxx + 37 -2.583710 1 Sb dyy 39 -2.583710 1 Sb dzz + 28 -1.075774 1 Sb dxx 31 -1.075774 1 Sb dyy + 33 -1.075774 1 Sb dzz 5 0.862450 1 Sb s + 4 -0.584629 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 9 7 11 + overlap 1.000 1.000 0.788 0.799 0.974 1.000 0.914 0.938 0.877 0.589 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 12 11 13 15 16 18 17 19 22 + overlap 0.628 0.756 0.749 0.816 1.000 0.996 0.962 0.964 0.945 0.905 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 23 20 24 25 26 27 28 30 29 + overlap 0.746 0.602 0.735 1.000 0.975 0.953 0.962 1.000 0.985 0.984 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 34 32 33 36 35 37 38 39 + overlap 0.984 0.870 0.861 0.925 0.858 0.858 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7508 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.05E-4 3.07E-4 3.08E-4 5.13E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:xcrho 54 61 72 0.17 0.18 0.19 0.18 0.18 0.19 2.63E-3 0.0 0.0 0.0 +dft:tabcd 54 61 72 0.24 0.25 0.27 0.24 0.25 0.26 3.66E-3 0.0 0.0 0.0 +dft:ebf 54 61 72 5.80E-2 6.30E-2 6.80E-2 6.11E-2 6.43E-2 7.10E-2 9.86E-4 0.0 0.0 0.0 +dft:excf 54 61 72 2.30E-2 2.32E-2 2.40E-2 1.84E-2 1.95E-2 2.11E-2 2.94E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 3.30E-3 3.30E-3 3.31E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.79E-5 4.98E-5 5.27E-5 8.78E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.92E-3 1.92E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 6.14E-3 6.14E-3 6.15E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.00E-3 5.00E-3 5.68E-3 5.79E-3 5.82E-3 6.40E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.50E-3 1.20E-2 1.26E-2 1.26E-2 1.26E-2 1.26E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.58D-04s + + + Task times cpu: 1.4s wall: 1.4s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 T T T F T 0.810000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 0.190000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 110.6 + Time prior to 1st pass: 110.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.2539586236 -6.32D+03 1.70D-02 6.25D-01 110.8 + 7.19D-03 6.19D-01 + d= 0,ls=0.0,diis 2 -6315.2711195580 -1.72D-02 5.00D-03 2.73D-03 111.0 + 3.98D-03 1.83D-03 + d= 0,ls=0.0,diis 3 -6315.2725132951 -1.39D-03 1.59D-03 6.96D-04 111.2 + 1.10D-03 5.87D-04 + d= 0,ls=0.0,diis 4 -6315.2728679185 -3.55D-04 7.09D-05 4.95D-07 111.4 + 2.28D-05 2.60D-07 + d= 0,ls=0.0,diis 5 -6315.2728683337 -4.15D-07 2.30D-06 2.95D-09 111.6 + 1.03D-05 4.46D-09 + d= 0,ls=0.0,diis 6 -6315.2728683374 -3.68D-09 2.86D-07 6.04D-12 111.8 + 1.59D-07 1.10D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.272868337382 + One electron energy = -8692.370698060820 + Coulomb energy = 2543.270531483956 + Exchange-Corr. energy = -166.172701760518 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000069969 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.959386D+01 + MO Center= 8.9D-17, 1.8D-16, -6.2D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.885308 1 Sb dyy 23 -0.613024 1 Sb dxy + 27 -0.555034 1 Sb dzz 26 -0.340853 1 Sb dyz + 22 -0.330274 1 Sb dxx 24 -0.252773 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.281898D+00 + MO Center= -5.7D-17, 3.6D-16, -1.8D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.197987 1 Sb s 3 0.697316 1 Sb s + 2 -0.264599 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.832102D+00 + MO Center= -2.3D-16, 2.2D-17, 8.7D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.156430 1 Sb pz 12 -0.685256 1 Sb pz + 9 -0.200743 1 Sb pz 13 -0.175107 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-3.832102D+00 + MO Center= 5.8D-17, -2.0D-16, -1.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.968876 1 Sb py 13 0.642422 1 Sb px + 11 -0.574119 1 Sb py 10 -0.380675 1 Sb px + 8 -0.168186 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.832102D+00 + MO Center= 5.9D-16, 3.8D-17, -3.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.962757 1 Sb px 14 -0.655188 1 Sb py + 10 -0.570494 1 Sb px 11 0.388239 1 Sb py + 7 -0.167124 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.390167D+00 + MO Center= -7.6D-17, -3.3D-16, 8.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041492 1 Sb dyy 28 -0.633872 1 Sb dxx + 33 -0.407620 1 Sb dzz 25 -0.383970 1 Sb dyy + 29 0.238252 1 Sb dxy 22 0.233691 1 Sb dxx + 27 0.150279 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.390167D+00 + MO Center= -1.6D-16, -3.9D-17, -1.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.974414 1 Sb dzz 28 -0.846299 1 Sb dxx + 27 -0.359240 1 Sb dzz 22 0.312007 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.390167D+00 + MO Center= 1.1D-16, -2.2D-16, 5.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.674383 1 Sb dxy 23 -0.617299 1 Sb dxy + 30 0.593346 1 Sb dxz 32 -0.413051 1 Sb dyz + 24 -0.218751 1 Sb dxz 26 0.152281 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.390167D+00 + MO Center= 1.2D-16, -3.1D-16, 2.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.212947 1 Sb dyz 30 1.179988 1 Sb dxz + 29 -0.708009 1 Sb dxy 26 0.447181 1 Sb dyz + 24 -0.435030 1 Sb dxz 23 0.261024 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.390167D+00 + MO Center= 3.8D-16, 3.8D-16, -1.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.314910 1 Sb dyz 30 1.271358 1 Sb dxz + 26 -0.484771 1 Sb dyz 24 -0.468715 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-5.098735D-01 + MO Center= 2.1D-15, 2.9D-15, -2.5D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.677292 1 Sb s 4 0.509347 1 Sb s + 6 0.419850 1 Sb s 3 0.238551 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.283327D-01 + MO Center= 6.8D-15, 3.4D-14, 4.4D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.691908 1 Sb py 18 -0.564686 1 Sb pz + 14 -0.345580 1 Sb py 15 0.282038 1 Sb pz + 20 -0.190674 1 Sb py 11 0.156105 1 Sb py + 21 0.155615 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.283327D-01 + MO Center= 5.0D-16, 5.8D-15, -1.9D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.754129 1 Sb px 13 -0.376657 1 Sb px + 18 0.357614 1 Sb pz 17 0.318777 1 Sb py + 19 -0.207821 1 Sb px 15 -0.178614 1 Sb pz + 10 0.170143 1 Sb px 14 -0.159216 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-2.283327D-01 + MO Center= -7.7D-15, 7.8D-16, -2.7D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.592839 1 Sb pz 16 -0.478431 1 Sb px + 17 0.466756 1 Sb py 15 -0.296099 1 Sb pz + 13 0.238957 1 Sb px 14 -0.233126 1 Sb py + 21 -0.163373 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 9.468326D-02 + MO Center= 3.2D-13, 4.8D-14, -7.6D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.937994 1 Sb s 5 -1.908946 1 Sb s + 34 -1.205530 1 Sb dxx 37 -1.205530 1 Sb dyy + 39 -1.205530 1 Sb dzz 28 -0.479138 1 Sb dxx + 31 -0.479138 1 Sb dyy 33 -0.479138 1 Sb dzz + 4 -0.405796 1 Sb s 3 -0.344327 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.314837D-01 + MO Center= -3.1D-13, -5.2D-14, 9.9D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.275921 1 Sb px 16 1.129781 1 Sb px + 13 -0.380831 1 Sb px 21 -0.380820 1 Sb pz + 18 -0.337202 1 Sb pz 20 0.211621 1 Sb py + 17 0.187382 1 Sb py 10 0.164925 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.314837D-01 + MO Center= -4.9D-15, 3.0D-15, -1.9D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.261322 1 Sb pz 18 1.116855 1 Sb pz + 19 0.415175 1 Sb px 15 -0.376474 1 Sb pz + 16 0.367622 1 Sb px 20 -0.233404 1 Sb py + 17 -0.206671 1 Sb py 12 0.163038 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.314837D-01 + MO Center= 5.9D-16, 1.8D-14, 5.7D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.310923 1 Sb py 17 1.160775 1 Sb py + 14 -0.391278 1 Sb py 21 0.286048 1 Sb pz + 18 0.253285 1 Sb pz 11 0.169449 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.241357D-01 + MO Center= 2.0D-15, 7.9D-17, 4.8D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.755032 1 Sb dxz 30 -0.570321 1 Sb dxz + 35 -0.420086 1 Sb dxy 24 0.191990 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.241357D-01 + MO Center= -2.3D-15, -3.1D-15, -7.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.749497 1 Sb dxy 29 -0.568522 1 Sb dxy + 36 0.411527 1 Sb dxz 23 0.191384 1 Sb dxy + 38 0.178097 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 2.241357D-01 + MO Center= -1.8D-16, -2.9D-15, 3.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.795828 1 Sb dyz 32 -0.583578 1 Sb dyz + 26 0.196453 1 Sb dyz 35 -0.156813 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.241357D-01 + MO Center= 3.3D-15, -6.0D-14, -7.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.038968 1 Sb dyy 39 -0.595990 1 Sb dzz + 34 -0.442978 1 Sb dxx 31 -0.337626 1 Sb dyy + 33 0.193675 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 2.241357D-01 + MO Center= -8.9D-15, 4.8D-15, -3.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.943943 1 Sb dxx 39 -0.855585 1 Sb dzz + 28 -0.306747 1 Sb dxx 33 0.278033 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 7.385364D-01 + MO Center= -4.4D-15, -6.5D-16, 1.2D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.847429 1 Sb s 34 -2.618457 1 Sb dxx + 37 -2.618457 1 Sb dyy 39 -2.618457 1 Sb dzz + 28 -1.032871 1 Sb dxx 31 -1.032871 1 Sb dyy + 33 -1.032871 1 Sb dzz 5 0.721958 1 Sb s + 4 -0.485717 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.959128D+01 + MO Center= -1.9D-16, 1.4D-16, -1.1D-15, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.963772 1 Sb dzz 25 -0.588215 1 Sb dyy + 22 -0.375557 1 Sb dxx 26 0.290553 1 Sb dyz + 24 0.201314 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.274577D+00 + MO Center= -2.0D-16, 1.3D-16, -4.1D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191257 1 Sb s 3 0.696690 1 Sb s + 2 -0.264527 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.824002D+00 + MO Center= 5.4D-17, 2.9D-17, -2.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.903138 1 Sb pz 14 -0.744722 1 Sb py + 12 -0.535097 1 Sb pz 11 0.441238 1 Sb py + 9 -0.156751 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.824002D+00 + MO Center= 2.2D-16, -2.5D-17, -1.4D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.708168 1 Sb py 13 0.703992 1 Sb px + 15 -0.611924 1 Sb pz 11 0.419580 1 Sb py + 10 -0.417105 1 Sb px 12 0.362556 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.824002D+00 + MO Center= -4.5D-17, 2.6D-16, -5.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.935235 1 Sb px 14 0.561644 1 Sb py + 10 -0.554114 1 Sb px 15 0.425968 1 Sb pz + 11 -0.332766 1 Sb py 12 -0.252380 1 Sb pz + 7 -0.162322 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.380008D+00 + MO Center= 6.6D-16, -6.1D-16, 1.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.989817 1 Sb dyy 28 -0.789666 1 Sb dxx + 25 -0.364804 1 Sb dyy 22 0.291037 1 Sb dxx + 30 -0.272258 1 Sb dxz 33 -0.200151 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.380008D+00 + MO Center= -4.5D-16, 4.5D-17, 2.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.996897 1 Sb dzz 28 -0.619726 1 Sb dxx + 30 -0.462217 1 Sb dxz 29 -0.375903 1 Sb dxy + 31 -0.377171 1 Sb dyy 27 -0.367414 1 Sb dzz + 22 0.228405 1 Sb dxx 24 0.170353 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.380008D+00 + MO Center= -2.7D-17, 1.1D-16, -2.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.716056 1 Sb dxy 23 -0.632465 1 Sb dxy + 30 -0.625352 1 Sb dxz 24 0.230478 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.380008D+00 + MO Center= -1.3D-16, 6.7D-17, 4.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.644163 1 Sb dxz 24 -0.605968 1 Sb dxz + 29 0.514951 1 Sb dxy 28 -0.340442 1 Sb dxx + 33 0.285424 1 Sb dzz 23 -0.189789 1 Sb dxy + 32 -0.162960 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.380008D+00 + MO Center= 3.8D-17, 2.7D-17, 3.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.824956 1 Sb dyz 26 -0.672601 1 Sb dyz + 29 0.174213 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-4.277989D-01 + MO Center= 1.8D-15, 1.9D-15, -3.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.648198 1 Sb s 4 0.552770 1 Sb s + 6 0.501018 1 Sb s 3 0.240105 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.187775D-01 + MO Center= -2.2D-14, -4.6D-14, 1.8D-14, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.648134 1 Sb pz 16 -0.392915 1 Sb px + 15 -0.337793 1 Sb pz 21 -0.307524 1 Sb pz + 13 0.204779 1 Sb px 19 0.186429 1 Sb px + 17 -0.181162 1 Sb py 12 0.153042 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.187775D-01 + MO Center= 8.2D-16, 2.9D-15, -4.6D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.704856 1 Sb py 14 -0.367355 1 Sb py + 20 -0.334438 1 Sb py 18 0.292584 1 Sb pz + 11 0.166435 1 Sb py 16 0.157644 1 Sb px + 15 -0.152488 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-1.187775D-01 + MO Center= -4.4D-16, 7.2D-16, -1.8D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.654252 1 Sb px 13 -0.340981 1 Sb px + 18 0.318742 1 Sb pz 19 -0.310427 1 Sb px + 17 -0.278635 1 Sb py 15 -0.166121 1 Sb pz + 10 0.154486 1 Sb px 21 -0.151236 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.128526D-01 + MO Center= -4.4D-13, -1.7D-14, 6.3D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.049924 1 Sb s 5 -1.887322 1 Sb s + 34 -1.258648 1 Sb dxx 37 -1.258648 1 Sb dyy + 39 -1.258648 1 Sb dzz 28 -0.512963 1 Sb dxx + 31 -0.512963 1 Sb dyy 33 -0.512963 1 Sb dzz + 4 -0.444379 1 Sb s 3 -0.347579 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.540028D-01 + MO Center= 1.6D-14, -9.7D-14, 3.5D-15, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.281147 1 Sb py 17 1.234115 1 Sb py + 14 -0.428488 1 Sb py 19 -0.311704 1 Sb px + 16 -0.300261 1 Sb px 11 0.186222 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.540028D-01 + MO Center= 2.9D-14, -4.7D-16, 8.1D-14, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.230784 1 Sb pz 18 1.185601 1 Sb pz + 19 0.472408 1 Sb px 16 0.455065 1 Sb px + 15 -0.411643 1 Sb pz 12 0.178902 1 Sb pz + 13 -0.158000 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.540028D-01 + MO Center= 3.8D-13, 1.4D-13, -1.6D-13, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.192206 1 Sb px 16 1.148439 1 Sb px + 21 -0.472935 1 Sb pz 18 -0.455573 1 Sb pz + 13 -0.398741 1 Sb px 20 0.310904 1 Sb py + 17 0.299490 1 Sb py 10 0.173294 1 Sb px + 15 0.158176 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.832132D-01 + MO Center= 3.2D-14, 4.3D-15, 1.7D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.457945 1 Sb dxz 38 0.761194 1 Sb dyz + 35 -0.746647 1 Sb dxy 30 -0.462068 1 Sb dxz + 32 -0.241246 1 Sb dyz 29 0.236635 1 Sb dxy + 24 0.155151 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.832132D-01 + MO Center= -2.9D-15, -6.1D-15, -5.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.501193 1 Sb dxy 36 0.945698 1 Sb dxz + 29 -0.475774 1 Sb dxy 38 -0.338750 1 Sb dyz + 30 -0.299721 1 Sb dxz 23 0.159753 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.832132D-01 + MO Center= -5.3D-15, 1.7D-14, -5.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.602619 1 Sb dyz 35 0.671999 1 Sb dxy + 32 -0.507919 1 Sb dyz 36 -0.492638 1 Sb dxz + 29 -0.212977 1 Sb dxy 26 0.170547 1 Sb dyz + 30 0.156132 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 2.832132D-01 + MO Center= 2.4D-15, 9.2D-16, 3.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.938363 1 Sb dyy 39 -0.863160 1 Sb dzz + 31 -0.297396 1 Sb dyy 33 0.273562 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 2.832132D-01 + MO Center= 1.6D-15, 8.4D-17, -1.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.040147 1 Sb dxx 39 -0.585213 1 Sb dzz + 37 -0.454934 1 Sb dyy 28 -0.329655 1 Sb dxx + 33 0.185472 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 7.683470D-01 + MO Center= 5.4D-15, 1.0D-15, -1.6D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.751077 1 Sb s 34 -2.596076 1 Sb dxx + 37 -2.596076 1 Sb dyy 39 -2.596076 1 Sb dzz + 28 -1.024020 1 Sb dxx 31 -1.024020 1 Sb dyy + 33 -1.024020 1 Sb dzz 5 0.749185 1 Sb s + 4 -0.484287 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 8 9 10 + overlap 1.000 1.000 0.885 0.819 0.931 1.000 0.857 0.835 0.879 0.698 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 14 13 14 15 16 18 17 19 20 + overlap 0.847 0.700 0.743 0.687 1.000 0.783 0.878 0.780 0.949 0.932 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 23 23 24 25 27 25 28 31 30 + overlap 0.762 0.652 0.741 1.000 0.689 0.742 0.697 1.000 0.989 0.971 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 32 33 34 35 36 37 38 39 + overlap 0.972 0.897 0.906 0.867 0.934 0.934 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.08E-4 3.09E-4 3.10E-4 5.17E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:xcrho 48 63 90 0.17 0.18 0.19 0.18 0.18 0.19 2.07E-3 0.0 0.0 0.0 +dft:tabcd 48 63 90 0.24 0.25 0.25 0.24 0.25 0.25 2.81E-3 0.0 0.0 0.0 +dft:ebf 48 63 90 5.80E-2 6.12E-2 6.40E-2 6.07E-2 6.40E-2 6.74E-2 7.49E-4 0.0 0.0 0.0 +dft:excf 48 63 90 3.20E-2 3.32E-2 3.40E-2 3.02E-2 3.20E-2 3.36E-2 3.74E-4 0.0 0.0 0.0 +dft:diag 13 13 13 4.00E-3 4.50E-3 5.00E-3 3.34E-3 3.34E-3 3.34E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.79E-5 5.11E-5 5.39E-5 8.98E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.50E-3 3.00E-3 1.95E-3 1.95E-3 1.95E-3 1.63E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 6.00E-3 7.00E-3 6.23E-3 6.24E-3 6.24E-3 1.04E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.50E-3 3.00E-3 5.66E-3 5.78E-3 5.82E-3 6.39E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.50E-3 1.20E-2 1.28E-2 1.28E-2 1.28E-2 1.28E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 4.02D-05s + + + Task times cpu: 1.4s wall: 1.4s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F T F F F 0.810000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 T F F F F 1.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F T 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1986 Correlation Functional 0.810 non-local + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 112.0 + Time prior to 1st pass: 112.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6316.5592708244 -6.32D+03 1.77D-02 5.61D-01 112.2 + 7.69D-03 5.54D-01 + d= 0,ls=0.0,diis 2 -6316.5782222457 -1.90D-02 4.64D-03 2.92D-03 112.4 + 3.77D-03 2.00D-03 + d= 0,ls=0.0,diis 3 -6316.5796252928 -1.40D-03 1.45D-03 6.35D-04 112.6 + 1.04D-03 5.62D-04 + d= 0,ls=0.0,diis 4 -6316.5799251399 -3.00D-04 6.19D-05 3.36D-07 112.8 + 2.67D-05 2.28D-07 + d= 0,ls=0.0,diis 5 -6316.5799254517 -3.12D-07 3.17D-06 3.56D-09 113.0 + 9.70D-06 5.64D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6316.579925451701 + One electron energy = -8692.794765728213 + Coulomb energy = 2543.708865579276 + Exchange-Corr. energy = -167.494025302764 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000064280 + + Total iterative time = 1.0s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.961849D+01 + MO Center= -2.2D-16, 3.9D-17, -6.1D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.924351 1 Sb dzz 22 -0.709442 1 Sb dxx + 24 -0.319005 1 Sb dxz 23 0.219555 1 Sb dxy + 25 -0.214909 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.308992D+00 + MO Center= -5.5D-16, 4.9D-16, 2.6D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.196874 1 Sb s 3 0.697205 1 Sb s + 2 -0.264448 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.858218D+00 + MO Center= -2.3D-16, 1.2D-16, 6.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.168086 1 Sb pz 12 -0.691996 1 Sb pz + 9 -0.202698 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.858218D+00 + MO Center= -4.4D-17, -4.7D-16, -5.8D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.153209 1 Sb py 11 -0.683183 1 Sb py + 8 -0.200117 1 Sb py 13 0.186082 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.858218D+00 + MO Center= 4.1D-16, -5.7D-18, 2.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.155789 1 Sb px 10 -0.684711 1 Sb px + 7 -0.200565 1 Sb px 14 -0.185851 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.415110D+00 + MO Center= -4.9D-16, 3.0D-16, 7.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.019054 1 Sb dyy 28 -0.728413 1 Sb dxx + 25 -0.375641 1 Sb dyy 33 -0.290641 1 Sb dzz + 22 0.268505 1 Sb dxx 29 -0.259658 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.415110D+00 + MO Center= -1.8D-16, -1.4D-16, -2.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.808625 1 Sb dxy 23 -0.666690 1 Sb dxy + 30 0.161073 1 Sb dxz 31 0.156726 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.415110D+00 + MO Center= 4.0D-16, -2.4D-17, -2.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.801765 1 Sb dxz 24 -0.664162 1 Sb dxz + 32 -0.197495 1 Sb dyz 29 -0.184121 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.415110D+00 + MO Center= -2.0D-17, -2.1D-16, 2.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.824637 1 Sb dyz 26 -0.672593 1 Sb dyz + 30 0.209778 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.415110D+00 + MO Center= -1.2D-15, -1.9D-16, -7.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.008220 1 Sb dzz 28 -0.762869 1 Sb dxx + 27 -0.371647 1 Sb dzz 22 0.281207 1 Sb dxx + 31 -0.245351 1 Sb dyy 30 0.242279 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-5.353070D-01 + MO Center= -5.9D-15, 1.7D-15, 3.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.676835 1 Sb s 4 0.509216 1 Sb s + 6 0.404100 1 Sb s 3 0.238460 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.539427D-01 + MO Center= -3.5D-15, -3.3D-15, -9.6D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.856442 1 Sb pz 15 -0.426233 1 Sb pz + 17 0.276347 1 Sb py 21 -0.223928 1 Sb pz + 12 0.192429 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.539427D-01 + MO Center= 1.4D-15, -3.3D-15, 2.7D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.830973 1 Sb py 14 -0.413557 1 Sb py + 16 -0.249477 1 Sb px 18 -0.248390 1 Sb pz + 20 -0.217269 1 Sb py 11 0.186707 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-2.539427D-01 + MO Center= 6.9D-16, -8.6D-15, 5.8D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.864652 1 Sb px 13 -0.430319 1 Sb px + 19 -0.226074 1 Sb px 17 0.218103 1 Sb py + 10 0.194274 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 7.569682D-02 + MO Center= -1.5D-14, 4.1D-14, 1.0D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.893419 1 Sb s 5 -1.917899 1 Sb s + 34 -1.185058 1 Sb dxx 37 -1.185058 1 Sb dyy + 39 -1.185058 1 Sb dzz 28 -0.466859 1 Sb dxx + 31 -0.466859 1 Sb dyy 33 -0.466859 1 Sb dzz + 4 -0.393484 1 Sb s 3 -0.343656 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.158783D-01 + MO Center= 7.4D-15, 2.1D-14, -1.9D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.039665 1 Sb py 17 0.914085 1 Sb py + 21 -0.773619 1 Sb pz 18 -0.680174 1 Sb pz + 19 0.378592 1 Sb px 16 0.332863 1 Sb px + 14 -0.307201 1 Sb py 15 0.228590 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.158783D-01 + MO Center= 3.8D-14, -5.9D-14, -5.7D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.889316 1 Sb pz 20 0.859112 1 Sb py + 18 0.781896 1 Sb pz 17 0.755341 1 Sb py + 19 -0.542001 1 Sb px 16 -0.476534 1 Sb px + 15 -0.262776 1 Sb pz 14 -0.253851 1 Sb py + 13 0.160151 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.158783D-01 + MO Center= -2.4D-14, -4.3D-15, -1.8D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.177125 1 Sb px 16 1.034942 1 Sb px + 21 0.658296 1 Sb pz 18 0.578781 1 Sb pz + 13 -0.347818 1 Sb px 15 -0.194514 1 Sb pz + 10 0.150531 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 1.970896D-01 + MO Center= 3.6D-15, 1.4D-14, -5.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.666403 1 Sb dxy 36 -0.695735 1 Sb dxz + 29 -0.541467 1 Sb dxy 30 0.226066 1 Sb dxz + 23 0.182250 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 1.970896D-01 + MO Center= 1.5D-15, 7.4D-17, 3.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.663837 1 Sb dxz 35 0.696294 1 Sb dxy + 30 -0.540633 1 Sb dxz 29 -0.226248 1 Sb dxy + 24 0.181969 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 1.970896D-01 + MO Center= -3.5D-17, 9.7D-16, -3.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.803420 1 Sb dyz 32 -0.585988 1 Sb dyz + 26 0.197235 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 1.970896D-01 + MO Center= -4.8D-16, -1.8D-15, 2.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.035599 1 Sb dxx 39 -0.623177 1 Sb dzz + 37 -0.412423 1 Sb dyy 28 -0.336499 1 Sb dxx + 33 0.202490 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 1.970896D-01 + MO Center= -1.6D-16, 2.8D-15, -3.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.957692 1 Sb dyy 39 -0.836015 1 Sb dzz + 31 -0.311185 1 Sb dyy 33 0.271648 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 7.171993D-01 + MO Center= -9.5D-16, -1.3D-15, 1.8D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.881304 1 Sb s 34 -2.625623 1 Sb dxx + 37 -2.625623 1 Sb dyy 39 -2.625623 1 Sb dzz + 28 -1.032715 1 Sb dxx 31 -1.032715 1 Sb dyy + 33 -1.032715 1 Sb dzz 5 0.707055 1 Sb s + 4 -0.481240 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.961596D+01 + MO Center= 1.2D-17, -2.7D-18, 2.1D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.829530 1 Sb dzz 25 -0.698364 1 Sb dyy + 26 0.632410 1 Sb dyz 24 0.324016 1 Sb dxz + 23 -0.258742 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.301801D+00 + MO Center= -5.3D-16, 6.6D-16, 6.7D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.189962 1 Sb s 3 0.696611 1 Sb s + 2 -0.264391 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.850107D+00 + MO Center= -4.2D-16, 1.0D-16, 3.4D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.066928 1 Sb pz 12 -0.631968 1 Sb pz + 14 -0.483173 1 Sb py 11 0.286195 1 Sb py + 9 -0.185110 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.850107D+00 + MO Center= -3.3D-16, -8.7D-16, -4.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.066891 1 Sb py 11 -0.631946 1 Sb py + 15 0.483386 1 Sb pz 12 -0.286322 1 Sb pz + 8 -0.185104 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.850107D+00 + MO Center= 1.4D-15, -1.5D-17, 6.9D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171154 1 Sb px 10 -0.693704 1 Sb px + 7 -0.203193 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.404204D+00 + MO Center= -2.3D-16, 2.7D-16, 1.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.951461 1 Sb dyy 28 0.886164 1 Sb dxx + 25 0.350604 1 Sb dyy 22 -0.326543 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.404204D+00 + MO Center= 4.9D-16, -5.5D-17, 1.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.812939 1 Sb dxz 24 -0.668051 1 Sb dxz + 29 -0.227618 1 Sb dxy 32 -0.220920 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.404204D+00 + MO Center= 4.0D-16, -8.1D-17, 1.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.766447 1 Sb dxy 23 -0.650919 1 Sb dxy + 33 0.276143 1 Sb dzz 30 0.187109 1 Sb dxz + 28 -0.157869 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.404204D+00 + MO Center= 1.4D-16, -3.7D-17, -3.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.022825 1 Sb dzz 28 -0.561076 1 Sb dxx + 29 -0.459742 1 Sb dxy 31 -0.461749 1 Sb dyy + 27 -0.376901 1 Sb dzz 22 0.206751 1 Sb dxx + 23 0.169410 1 Sb dxy 25 0.170150 1 Sb dyy + 32 0.158958 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.404204D+00 + MO Center= 1.2D-16, 7.7D-16, 1.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.818468 1 Sb dyz 26 -0.670088 1 Sb dyz + 30 0.244047 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-4.434704D-01 + MO Center= -5.2D-15, 1.9D-16, 2.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.655311 1 Sb s 4 0.558114 1 Sb s + 6 0.481728 1 Sb s 3 0.241840 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.321019D-01 + MO Center= 3.6D-15, 5.3D-16, 2.9D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.775229 1 Sb py 14 -0.400752 1 Sb py + 20 -0.342364 1 Sb py 11 0.181375 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-1.321019D-01 + MO Center= 2.0D-16, -1.2D-15, 5.9D-16, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.775430 1 Sb px 13 -0.400856 1 Sb px + 19 -0.342453 1 Sb px 10 0.181422 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.321019D-01 + MO Center= -5.2D-15, -1.5D-15, -3.4D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.772872 1 Sb pz 15 -0.399533 1 Sb pz + 21 -0.341323 1 Sb pz 12 0.180823 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.045380D-01 + MO Center= 1.3D-12, 1.1D-13, -5.6D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.020463 1 Sb s 5 -1.888291 1 Sb s + 34 -1.244427 1 Sb dxx 37 -1.244427 1 Sb dyy + 39 -1.244427 1 Sb dzz 28 -0.507515 1 Sb dxx + 31 -0.507515 1 Sb dyy 33 -0.507515 1 Sb dzz + 4 -0.439539 1 Sb s 3 -0.346590 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.452583D-01 + MO Center= -8.6D-13, -7.0D-13, 4.4D-13, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.956724 1 Sb px 16 0.910443 1 Sb px + 20 0.777253 1 Sb py 17 0.739654 1 Sb py + 21 -0.484995 1 Sb pz 18 -0.461533 1 Sb pz + 13 -0.314577 1 Sb px 14 -0.255566 1 Sb py + 15 0.159469 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.452583D-01 + MO Center= 4.1D-14, 1.2D-13, 2.7D-13, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.196491 1 Sb pz 18 1.138612 1 Sb pz + 20 0.544058 1 Sb py 17 0.517739 1 Sb py + 15 -0.393414 1 Sb pz 14 -0.178890 1 Sb py + 12 0.170815 1 Sb pz 19 0.164542 1 Sb px + 16 0.156582 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.452583D-01 + MO Center= -4.7D-13, 4.8D-13, -1.7D-13, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.924414 1 Sb py 19 0.901259 1 Sb px + 17 -0.879696 1 Sb py 16 0.857662 1 Sb px + 14 0.303953 1 Sb py 13 -0.296340 1 Sb px + 21 0.296400 1 Sb pz 18 0.282062 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.693918D-01 + MO Center= -1.5D-15, 1.2D-15, 1.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.282840 1 Sb dxy 36 1.271561 1 Sb dxz + 29 -0.405123 1 Sb dxy 30 -0.401561 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.693918D-01 + MO Center= 4.8D-16, 6.6D-16, 1.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.359313 1 Sb dyz 35 -0.845705 1 Sb dxy + 36 0.836563 1 Sb dxz 32 -0.429273 1 Sb dyz + 29 0.267075 1 Sb dxy 30 -0.264188 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.693918D-01 + MO Center= -2.7D-15, -7.1D-15, 7.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.189456 1 Sb dyz 36 -0.972658 1 Sb dxz + 35 0.949677 1 Sb dxy 32 -0.375632 1 Sb dyz + 30 0.307167 1 Sb dxz 29 -0.299909 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.693918D-01 + MO Center= -2.3D-16, -4.2D-15, 8.9D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.971282 1 Sb dyy 39 -0.814501 1 Sb dzz + 31 -0.306733 1 Sb dyy 33 0.257221 1 Sb dzz + 34 -0.156781 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 2.693918D-01 + MO Center= 3.9D-15, -2.4D-16, 1.6D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.031023 1 Sb dxx 39 -0.651293 1 Sb dzz + 37 -0.379730 1 Sb dyy 28 -0.325599 1 Sb dxx + 33 0.205679 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 7.564059D-01 + MO Center= -1.2D-14, -2.1D-15, 5.4D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.773537 1 Sb s 34 -2.599992 1 Sb dxx + 37 -2.599992 1 Sb dyy 39 -2.599992 1 Sb dzz + 28 -1.018653 1 Sb dxx 31 -1.018653 1 Sb dyy + 33 -1.018653 1 Sb dzz 5 0.731397 1 Sb s + 4 -0.473030 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 8 7 10 + overlap 1.000 1.000 0.965 0.918 0.924 1.000 0.707 0.685 0.934 0.683 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 12 11 12 15 16 17 18 19 21 + overlap 0.838 0.734 0.758 0.635 1.000 0.881 0.872 0.990 0.966 0.939 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 23 22 24 27 25 26 28 29 30 + overlap 0.983 0.996 0.913 1.000 0.962 0.890 0.868 1.000 0.861 0.803 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 34 32 33 36 35 37 38 39 + overlap 0.668 0.682 0.923 0.729 0.999 0.999 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.52E-4 2.55E-4 2.56E-4 5.12E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.95 0.95 0.95 0.95 0.95 0.95 0.19 0.0 0.0 0.0 +dft:xcrho 40 52 75 0.14 0.15 0.15 0.15 0.15 0.15 2.05E-3 0.0 0.0 0.0 +dft:tabcd 40 52 75 0.20 0.21 0.21 0.20 0.20 0.21 2.81E-3 0.0 0.0 0.0 +dft:ebf 40 52 75 4.20E-2 4.97E-2 5.60E-2 5.04E-2 5.32E-2 5.60E-2 7.47E-4 0.0 0.0 0.0 +dft:excf 40 52 75 2.80E-2 2.95E-2 3.10E-2 2.84E-2 3.01E-2 3.15E-2 4.20E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.75E-3 3.00E-3 2.82E-3 2.83E-3 2.83E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.98E-5 4.24E-5 4.51E-5 9.01E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 1.61E-3 1.61E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.50E-3 5.00E-3 5.11E-3 5.11E-3 5.11E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.95 0.95 0.95 0.95 0.95 0.95 0.19 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.25E-3 4.00E-3 4.76E-3 4.84E-3 4.87E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.05E-2 1.30E-2 1.26E-2 1.26E-2 1.26E-2 1.26E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.2 1.2 1.2 1.2 0.0 0.0 0.0 +dft:total 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.34D-04s + + + Task times cpu: 1.2s wall: 1.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.200000 + 2 F F T F F 0.000000 0.800000 + 3 F F F T F 0.000000 0.720000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 0.810000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F T 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1991 Correlation Functional 0.810 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 113.2 + Time prior to 1st pass: 113.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.3380510461 -6.32D+03 1.74D-02 6.14D-01 113.4 + 8.07D-03 6.09D-01 + d= 0,ls=0.0,diis 2 -6315.3566130747 -1.86D-02 4.59D-03 2.84D-03 113.6 + 3.53D-03 1.84D-03 + d= 0,ls=0.0,diis 3 -6315.3579196529 -1.31D-03 1.43D-03 6.06D-04 113.8 + 1.02D-03 5.31D-04 + d= 0,ls=0.0,diis 4 -6315.3582029086 -2.83D-04 5.98D-05 3.03D-07 114.0 + 2.80D-05 2.25D-07 + d= 0,ls=0.0,diis 5 -6315.3582031971 -2.88D-07 3.06D-06 3.28D-09 114.2 + 1.04D-05 5.26D-09 + d= 0,ls=0.0,diis 6 -6315.3582032015 -4.38D-09 2.74D-07 6.52D-12 114.4 + 2.85D-07 2.93D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.358203201501 + One electron energy = -8692.713686788527 + Coulomb energy = 2543.624736292872 + Exchange-Corr. energy = -166.269252705845 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000065903 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.959828D+01 + MO Center= 1.7D-18, -2.6D-16, 1.1D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.981184 1 Sb dzz 22 -0.544769 1 Sb dxx + 25 -0.436416 1 Sb dyy 26 0.188807 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.287976D+00 + MO Center= -7.4D-16, 5.5D-16, 8.0D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.195611 1 Sb s 3 0.697271 1 Sb s + 2 -0.264433 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.837659D+00 + MO Center= -5.7D-16, 2.3D-16, -8.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965250 1 Sb pz 13 -0.662360 1 Sb px + 12 -0.571828 1 Sb pz 10 0.392392 1 Sb px + 9 -0.167500 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.837659D+00 + MO Center= 3.0D-16, -3.9D-16, -2.6D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.962774 1 Sb px 15 0.659423 1 Sb pz + 10 -0.570362 1 Sb px 12 -0.390652 1 Sb pz + 7 -0.167070 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.837659D+00 + MO Center= -1.9D-16, -1.5D-15, 1.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.166881 1 Sb py 11 -0.691277 1 Sb py + 8 -0.202489 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.394457D+00 + MO Center= -1.1D-16, 2.1D-16, -1.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.562772 1 Sb dyz 29 0.952769 1 Sb dxy + 26 -0.576027 1 Sb dyz 23 -0.351184 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.394457D+00 + MO Center= 1.2D-16, -2.6D-16, -5.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.544243 1 Sb dxy 32 -0.965985 1 Sb dyz + 23 -0.569197 1 Sb dxy 26 0.356056 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.394457D+00 + MO Center= 6.5D-17, 8.6D-16, 1.0D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.955596 1 Sb dzz 31 0.873797 1 Sb dyy + 27 0.352226 1 Sb dzz 25 -0.322076 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.394457D+00 + MO Center= 6.0D-16, -3.7D-17, -2.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.831720 1 Sb dxz 24 -0.675159 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.394457D+00 + MO Center= -3.8D-16, -1.8D-16, -1.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.042679 1 Sb dxx 31 -0.586399 1 Sb dyy + 33 -0.456280 1 Sb dzz 22 -0.384325 1 Sb dxx + 29 0.293220 1 Sb dxy 25 0.216143 1 Sb dyy + 27 0.168182 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.155798D-01 + MO Center= -9.4D-15, 8.6D-16, 4.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.674066 1 Sb s 4 0.506902 1 Sb s + 6 0.399695 1 Sb s 3 0.237790 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.352303D-01 + MO Center= -1.8D-14, -2.5D-15, 8.3D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.897466 1 Sb py 14 -0.447004 1 Sb py + 20 -0.238307 1 Sb py 11 0.201814 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-2.352303D-01 + MO Center= -2.7D-15, 1.2D-15, -5.5D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.887801 1 Sb pz 15 -0.442190 1 Sb pz + 21 -0.235740 1 Sb pz 12 0.199641 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-2.352303D-01 + MO Center= 3.3D-15, 4.7D-15, 3.3D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.890159 1 Sb px 13 -0.443365 1 Sb px + 19 -0.236367 1 Sb px 10 0.200171 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 9.524065D-02 + MO Center= -2.0D-13, 1.1D-13, -6.6D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.907427 1 Sb s 5 -1.916149 1 Sb s + 34 -1.191710 1 Sb dxx 37 -1.191710 1 Sb dyy + 39 -1.191710 1 Sb dzz 28 -0.470485 1 Sb dxx + 31 -0.470485 1 Sb dyy 33 -0.470485 1 Sb dzz + 4 -0.397407 1 Sb s 3 -0.344133 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.327309D-01 + MO Center= 2.3D-13, 4.2D-14, 2.0D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.345283 1 Sb px 16 1.185228 1 Sb px + 13 -0.398588 1 Sb px 10 0.172513 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.327309D-01 + MO Center= 7.8D-15, -8.3D-15, 3.7D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.339487 1 Sb pz 18 1.180122 1 Sb pz + 15 -0.396870 1 Sb pz 12 0.171770 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.327309D-01 + MO Center= -8.5D-15, -1.1D-13, 1.1D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.343603 1 Sb py 17 1.183748 1 Sb py + 14 -0.398090 1 Sb py 11 0.172298 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.148248D-01 + MO Center= -9.2D-16, -9.7D-16, -6.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.385702 1 Sb dxz 38 1.157467 1 Sb dyz + 30 -0.450284 1 Sb dxz 32 -0.376119 1 Sb dyz + 24 0.151551 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.148248D-01 + MO Center= -1.8D-15, -1.4D-15, 5.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.315902 1 Sb dyz 36 -1.116017 1 Sb dxz + 35 0.533594 1 Sb dxy 32 -0.427603 1 Sb dyz + 30 0.362650 1 Sb dxz 29 -0.173392 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.148248D-01 + MO Center= 2.0D-14, -3.5D-14, -1.4D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.724861 1 Sb dxy 29 -0.560494 1 Sb dxy + 38 -0.436450 1 Sb dyz 36 0.310082 1 Sb dxz + 23 0.188644 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.148248D-01 + MO Center= 1.7D-15, -5.4D-15, -4.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.026509 1 Sb dyy 39 -0.671870 1 Sb dzz + 34 -0.354638 1 Sb dxx 31 -0.333564 1 Sb dyy + 33 0.218325 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 2.148248D-01 + MO Center= -2.5D-14, 1.6D-15, 6.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.980558 1 Sb dxx 39 -0.797410 1 Sb dzz + 28 -0.318633 1 Sb dxx 33 0.259119 1 Sb dzz + 37 -0.183149 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.350248D-01 + MO Center= 1.4D-15, -2.9D-16, 2.0D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.872425 1 Sb s 34 -2.623881 1 Sb dxx + 37 -2.623881 1 Sb dyy 39 -2.623881 1 Sb dzz + 28 -1.034657 1 Sb dxx 31 -1.034657 1 Sb dyy + 33 -1.034657 1 Sb dzz 5 0.715485 1 Sb s + 4 -0.484591 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.959575D+01 + MO Center= 6.2D-17, -1.5D-16, -1.0D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.851789 1 Sb dzz 25 -0.739265 1 Sb dyy + 23 0.550324 1 Sb dxy 26 0.242849 1 Sb dyz + 24 -0.163537 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.280779D+00 + MO Center= -8.5D-16, 2.9D-16, 1.0D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.188708 1 Sb s 3 0.696683 1 Sb s + 2 -0.264379 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.829509D+00 + MO Center= -1.2D-16, 4.5D-17, 1.1D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.987874 1 Sb pz 13 0.629481 1 Sb px + 12 -0.585134 1 Sb pz 10 -0.372852 1 Sb px + 9 -0.171392 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.829509D+00 + MO Center= 2.0D-16, -3.9D-16, -2.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.926815 1 Sb px 15 -0.595361 1 Sb pz + 10 -0.548968 1 Sb px 14 -0.398550 1 Sb py + 12 0.352642 1 Sb pz 11 0.236068 1 Sb py + 7 -0.160799 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.829509D+00 + MO Center= -4.2D-16, -2.8D-16, -6.5D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.101499 1 Sb py 11 -0.652436 1 Sb py + 13 0.342126 1 Sb px 15 -0.204775 1 Sb pz + 10 -0.202647 1 Sb px 8 -0.191106 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.383357D+00 + MO Center= 1.7D-16, -3.9D-16, -2.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.955247 1 Sb dxy 31 -0.886380 1 Sb dyy + 33 0.581565 1 Sb dzz 23 -0.351973 1 Sb dxy + 25 0.326598 1 Sb dyy 28 0.304814 1 Sb dxx + 32 0.229285 1 Sb dyz 27 -0.214285 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.383357D+00 + MO Center= 8.9D-17, 2.6D-16, -6.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.487712 1 Sb dxy 33 -0.568229 1 Sb dzz + 23 -0.548166 1 Sb dxy 31 0.480497 1 Sb dyy + 27 0.209371 1 Sb dzz 30 -0.182931 1 Sb dxz + 25 -0.177045 1 Sb dyy 32 0.170372 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.383357D+00 + MO Center= -5.6D-17, -1.6D-16, 1.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.794439 1 Sb dyz 26 -0.661184 1 Sb dyz + 28 -0.208316 1 Sb dxx 29 -0.178043 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.383357D+00 + MO Center= 2.1D-16, 9.1D-18, 6.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.763796 1 Sb dxz 24 -0.649893 1 Sb dxz + 28 0.286677 1 Sb dxx 33 -0.243081 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.383357D+00 + MO Center= 4.1D-16, 7.6D-18, -7.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.952213 1 Sb dxx 33 -0.636558 1 Sb dzz + 29 -0.490318 1 Sb dxy 30 -0.488529 1 Sb dxz + 22 -0.350855 1 Sb dxx 31 -0.315655 1 Sb dyy + 32 0.310666 1 Sb dyz 27 0.234548 1 Sb dzz + 23 0.180664 1 Sb dxy 24 0.180005 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-4.205072D-01 + MO Center= -7.9D-15, -2.0D-16, 2.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.664196 1 Sb s 4 0.557322 1 Sb s + 6 0.457163 1 Sb s 3 0.243094 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.075132D-01 + MO Center= -5.1D-15, -2.4D-15, 1.2D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.735288 1 Sb pz 15 -0.377752 1 Sb pz + 16 0.322689 1 Sb px 21 -0.305126 1 Sb pz + 12 0.170868 1 Sb pz 13 -0.165781 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-1.075132D-01 + MO Center= -1.3D-15, -4.7D-15, 2.9D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.736368 1 Sb px 13 -0.378306 1 Sb px + 19 -0.305574 1 Sb px 18 -0.298058 1 Sb pz + 10 0.171119 1 Sb px 17 -0.162911 1 Sb py + 15 0.153126 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-1.075132D-01 + MO Center= -2.2D-15, -5.3D-15, 8.3D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.786281 1 Sb py 14 -0.403949 1 Sb py + 20 -0.326287 1 Sb py 11 0.182717 1 Sb py + 18 -0.167715 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.354764D-01 + MO Center= 1.4D-13, -1.0D-13, 5.9D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.013477 1 Sb s 5 -1.884987 1 Sb s + 34 -1.240594 1 Sb dxx 37 -1.240594 1 Sb dyy + 39 -1.240594 1 Sb dzz 28 -0.507803 1 Sb dxx + 31 -0.507803 1 Sb dyy 33 -0.507803 1 Sb dzz + 4 -0.440085 1 Sb s 3 -0.345909 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.716224D-01 + MO Center= -4.2D-15, 6.8D-16, -6.7D-14, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.326213 1 Sb pz 18 1.249084 1 Sb pz + 15 -0.429927 1 Sb pz 12 0.186567 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.716224D-01 + MO Center= 7.8D-15, 1.6D-14, 2.1D-15, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.166286 1 Sb py 17 1.098458 1 Sb py + 19 0.636007 1 Sb px 16 0.599018 1 Sb px + 14 -0.378082 1 Sb py 13 -0.206178 1 Sb px + 11 0.164069 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.716224D-01 + MO Center= -1.4D-13, 7.8D-14, 1.1D-14, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.163909 1 Sb px 16 1.096220 1 Sb px + 20 -0.636067 1 Sb py 17 -0.599075 1 Sb py + 13 -0.377312 1 Sb px 14 0.206198 1 Sb py + 10 0.163735 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.934246D-01 + MO Center= 3.3D-15, 4.2D-15, 1.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.767180 1 Sb dxy 29 -0.557589 1 Sb dxy + 36 0.349071 1 Sb dxz 23 0.187104 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 2.934246D-01 + MO Center= 4.3D-15, -3.4D-16, -6.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.692202 1 Sb dxz 38 -0.560528 1 Sb dyz + 30 -0.533932 1 Sb dxz 35 -0.291666 1 Sb dxy + 24 0.179166 1 Sb dxz 32 0.176861 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 2.934246D-01 + MO Center= 1.8D-15, 5.6D-15, -3.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.711895 1 Sb dyz 32 -0.540145 1 Sb dyz + 36 0.526698 1 Sb dxz 35 -0.234124 1 Sb dxy + 26 0.181251 1 Sb dyz 30 -0.166186 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 2.934246D-01 + MO Center= 5.1D-15, -1.5D-16, -3.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.917325 1 Sb dzz 34 0.888300 1 Sb dxx + 33 0.289439 1 Sb dzz 28 -0.280281 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 2.934246D-01 + MO Center= 1.2D-15, 6.1D-15, 5.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.042478 1 Sb dyy 34 -0.546375 1 Sb dxx + 39 -0.496103 1 Sb dzz 31 -0.328928 1 Sb dyy + 28 0.172395 1 Sb dxx 33 0.156533 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 7.808723D-01 + MO Center= -3.2D-15, 1.8D-15, -2.0D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.781144 1 Sb s 34 -2.601195 1 Sb dxx + 37 -2.601195 1 Sb dyy 39 -2.601195 1 Sb dzz + 28 -1.016782 1 Sb dxx 31 -1.016782 1 Sb dyy + 33 -1.016782 1 Sb dzz 5 0.726222 1 Sb s + 4 -0.468587 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 8 7 13 + overlap 1.000 1.000 0.751 0.988 0.762 1.000 0.953 0.996 0.955 0.902 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 11 10 14 15 17 16 18 21 20 + overlap 0.765 0.611 0.825 0.861 1.000 0.863 0.918 0.945 0.794 0.641 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 22 23 24 27 25 26 28 31 29 + overlap 0.774 0.942 0.808 1.000 0.981 0.844 0.842 1.000 0.870 0.982 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 34 33 32 36 35 37 38 39 + overlap 0.880 0.828 0.853 0.950 0.979 0.979 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 3.13E-4 3.14E-4 3.16E-4 5.27E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.2 1.2 1.2 1.2 0.19 0.0 0.0 0.0 +dft:xcrho 42 63 96 0.17 0.17 0.18 0.17 0.18 0.18 1.88E-3 0.0 0.0 0.0 +dft:tabcd 42 63 96 0.24 0.25 0.26 0.24 0.25 0.25 2.65E-3 0.0 0.0 0.0 +dft:ebf 42 63 96 5.50E-2 6.25E-2 6.70E-2 6.12E-2 6.37E-2 6.68E-2 6.96E-4 0.0 0.0 0.0 +dft:excf 42 63 96 5.00E-2 5.40E-2 5.60E-2 5.07E-2 5.41E-2 5.64E-2 5.88E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 3.30E-3 3.30E-3 3.31E-3 2.54E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.91E-5 5.08E-5 5.51E-5 9.18E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.94E-3 1.94E-3 1.94E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 6 6 6 7.00E-3 7.75E-3 8.00E-3 6.16E-3 6.16E-3 6.16E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.2 1.2 1.2 1.2 1.2 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.75E-3 5.00E-3 5.67E-3 5.78E-3 5.82E-3 6.40E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.50E-3 1.20E-2 1.25E-2 1.25E-2 1.25E-2 1.25E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 1.4s wall: 1.4s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.194300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F T 0.000000 0.000000 + 5 F F T T F 0.000000 1.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 T T F F F 1.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 114.6 + Time prior to 1st pass: 114.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.0894704505 -6.32D+03 1.82D-02 6.87D-01 114.8 + 7.84D-03 6.81D-01 + d= 0,ls=0.0,diis 2 -6315.1086500703 -1.92D-02 4.41D-03 2.69D-03 115.0 + 4.19D-03 2.29D-03 + d= 0,ls=0.0,diis 3 -6315.1100220920 -1.37D-03 1.59D-03 6.69D-04 115.2 + 9.36D-04 6.27D-04 + d= 0,ls=0.0,diis 4 -6315.1103709600 -3.49D-04 8.21D-05 3.28D-07 115.4 + 3.38D-04 1.15D-06 + d= 0,ls=0.0,diis 5 -6315.1103722285 -1.27D-06 7.80D-06 7.67D-09 115.6 + 9.50D-05 5.61D-08 + d= 0,ls=0.0,diis 6 -6315.1103722854 -5.69D-08 9.60D-07 2.69D-10 115.8 + 1.04D-06 1.83D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.110372285414 + One electron energy = -8692.605696482653 + Coulomb energy = 2543.514386432186 + Exchange-Corr. energy = -166.019062234947 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000060612 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.960066D+01 + MO Center= 3.5D-17, -1.8D-16, 1.3D-15, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.890383 1 Sb dzz 25 -0.688601 1 Sb dyy + 23 0.529445 1 Sb dxy 26 -0.245179 1 Sb dyz + 22 -0.201782 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-5.275962D+00 + MO Center= 1.6D-16, 1.6D-16, 1.2D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.196137 1 Sb s 3 0.696759 1 Sb s + 2 -0.264723 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.826670D+00 + MO Center= -4.4D-17, -1.3D-16, -8.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.165494 1 Sb pz 12 -0.690619 1 Sb pz + 9 -0.202350 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.826670D+00 + MO Center= 3.0D-17, -5.2D-16, 4.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.119387 1 Sb py 11 -0.663298 1 Sb py + 13 -0.326500 1 Sb px 8 -0.194345 1 Sb py + 10 0.193469 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.826670D+00 + MO Center= -8.7D-16, -1.6D-16, 4.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.122526 1 Sb px 10 -0.665158 1 Sb px + 14 0.330746 1 Sb py 11 -0.195985 1 Sb py + 7 -0.194890 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.387631D+00 + MO Center= -8.7D-16, -8.5D-16, 1.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.778660 1 Sb dxy 23 -0.655488 1 Sb dxy + 32 -0.344215 1 Sb dyz 30 0.166474 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.387631D+00 + MO Center= 6.7D-17, -9.1D-16, -1.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.008563 1 Sb dyy 28 -0.755262 1 Sb dxx + 25 -0.371685 1 Sb dyy 22 0.278336 1 Sb dxx + 29 -0.265715 1 Sb dxy 33 -0.253301 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.387631D+00 + MO Center= -1.2D-16, -7.4D-17, -5.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.696068 1 Sb dyz 26 -0.625050 1 Sb dyz + 30 -0.588017 1 Sb dxz 29 0.361505 1 Sb dxy + 24 0.216701 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.387631D+00 + MO Center= 5.3D-16, 1.7D-16, 3.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.924893 1 Sb dzz 30 0.797061 1 Sb dxz + 28 -0.641141 1 Sb dxx 27 -0.340850 1 Sb dzz + 24 -0.293740 1 Sb dxz 31 -0.283751 1 Sb dyy + 22 0.236279 1 Sb dxx 32 0.189586 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.387631D+00 + MO Center= -1.0D-16, 3.9D-17, -7.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.538542 1 Sb dxz 32 0.588894 1 Sb dyz + 24 -0.566997 1 Sb dxz 33 -0.451656 1 Sb dzz + 28 0.341347 1 Sb dxx 26 -0.217025 1 Sb dyz + 27 0.166448 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.089000D-01 + MO Center= -2.9D-16, -3.5D-15, 8.0D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.682666 1 Sb s 4 0.506050 1 Sb s + 6 0.374017 1 Sb s 3 0.238843 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.282230D-01 + MO Center= -4.4D-15, 3.4D-15, -1.8D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.845257 1 Sb py 14 -0.419617 1 Sb py + 18 -0.254238 1 Sb pz 16 0.214996 1 Sb px + 20 -0.213178 1 Sb py 11 0.189435 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-2.282230D-01 + MO Center= 2.4D-15, 1.2D-16, -1.7D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.871620 1 Sb pz 15 -0.432705 1 Sb pz + 17 0.238275 1 Sb py 21 -0.219827 1 Sb pz + 12 0.195343 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-2.282230D-01 + MO Center= 2.7D-16, -3.8D-15, -1.2D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.877652 1 Sb px 13 -0.435699 1 Sb px + 17 -0.232563 1 Sb py 19 -0.221348 1 Sb px + 10 0.196695 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.067819D-01 + MO Center= 1.6D-14, -4.2D-14, 8.1D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.927997 1 Sb s 5 -1.906319 1 Sb s + 34 -1.200643 1 Sb dxx 37 -1.200643 1 Sb dyy + 39 -1.200643 1 Sb dzz 28 -0.479354 1 Sb dxx + 31 -0.479354 1 Sb dyy 33 -0.479354 1 Sb dzz + 4 -0.407326 1 Sb s 3 -0.343893 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.366819D-01 + MO Center= -6.4D-14, 1.0D-14, -1.1D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.293702 1 Sb px 16 1.132055 1 Sb px + 13 -0.379620 1 Sb px 20 -0.298042 1 Sb py + 17 -0.260802 1 Sb py 21 0.251809 1 Sb pz + 18 0.220345 1 Sb pz 10 0.164275 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.366819D-01 + MO Center= -2.8D-15, -3.4D-14, -4.1D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.090060 1 Sb pz 18 0.953857 1 Sb pz + 20 0.798041 1 Sb py 17 0.698326 1 Sb py + 15 -0.319864 1 Sb pz 14 -0.234175 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.366819D-01 + MO Center= 1.3D-14, 6.5D-14, -4.2D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.048906 1 Sb py 17 0.917845 1 Sb py + 21 -0.757802 1 Sb pz 18 -0.663115 1 Sb pz + 19 0.389146 1 Sb px 16 0.340523 1 Sb px + 14 -0.307787 1 Sb py 15 0.222367 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.204456D-01 + MO Center= 6.1D-15, -2.4D-15, 1.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.620640 1 Sb dxy 36 -0.688915 1 Sb dxz + 29 -0.526246 1 Sb dxy 38 0.400960 1 Sb dyz + 30 0.223701 1 Sb dxz 23 0.177083 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 2.204456D-01 + MO Center= 2.4D-15, 3.0D-15, 5.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.669351 1 Sb dxz 35 0.674417 1 Sb dxy + 30 -0.542063 1 Sb dxz 29 -0.218993 1 Sb dxy + 24 0.182406 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.204456D-01 + MO Center= 1.1D-15, 5.3D-15, -4.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.755228 1 Sb dyz 32 -0.569949 1 Sb dyz + 35 -0.424895 1 Sb dxy 26 0.191790 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.204456D-01 + MO Center= 8.9D-15, 5.7D-15, 4.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.040854 1 Sb dzz 37 -0.574502 1 Sb dyy + 34 -0.466352 1 Sb dxx 33 -0.337981 1 Sb dzz + 31 0.186550 1 Sb dyy 28 0.151431 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 2.204456D-01 + MO Center= 2.4D-14, -5.9D-15, 1.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.932626 1 Sb dxx 37 -0.870189 1 Sb dyy + 28 -0.302838 1 Sb dxx 31 0.282563 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.399738D-01 + MO Center= -1.4D-15, 3.9D-16, 1.3D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.857606 1 Sb s 34 -2.619256 1 Sb dxx + 37 -2.619256 1 Sb dyy 39 -2.619256 1 Sb dzz + 28 -1.029359 1 Sb dxx 31 -1.029359 1 Sb dyy + 33 -1.029359 1 Sb dzz 5 0.717780 1 Sb s + 4 -0.475999 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.959803D+01 + MO Center= -1.6D-16, -3.0D-20, 5.8D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.847490 1 Sb dzz 23 -0.667265 1 Sb dxy + 25 -0.621680 1 Sb dyy 24 -0.419629 1 Sb dxz + 22 -0.225811 1 Sb dxx 26 -0.159437 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.269760D+00 + MO Center= 1.8D-16, 1.5D-16, 1.2D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.186729 1 Sb s 3 0.695960 1 Sb s + 2 -0.264579 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.819895D+00 + MO Center= -3.3D-16, 4.8D-17, -6.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.093504 1 Sb pz 12 -0.647852 1 Sb pz + 13 0.419355 1 Sb px 10 -0.248449 1 Sb px + 9 -0.189813 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.819895D+00 + MO Center= 2.1D-17, -4.2D-16, 1.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170672 1 Sb py 11 -0.693571 1 Sb py + 8 -0.203209 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.819895D+00 + MO Center= -1.5D-16, -4.1D-17, 2.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.093068 1 Sb px 10 -0.647594 1 Sb px + 15 -0.420032 1 Sb pz 12 0.248850 1 Sb pz + 7 -0.189738 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.378159D+00 + MO Center= -3.9D-17, -1.1D-15, -6.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.029510 1 Sb dyy 33 -0.732483 1 Sb dzz + 25 -0.379262 1 Sb dyy 28 -0.297027 1 Sb dxx + 27 0.269840 1 Sb dzz 29 0.157005 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.378159D+00 + MO Center= 7.1D-17, -1.2D-17, -7.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.011439 1 Sb dxx 33 -0.771943 1 Sb dzz + 22 -0.372605 1 Sb dxx 27 0.284376 1 Sb dzz + 31 -0.239496 1 Sb dyy 29 -0.176122 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.378159D+00 + MO Center= 4.1D-16, -5.3D-16, -6.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.759252 1 Sb dxy 23 -0.648092 1 Sb dxy + 30 -0.406484 1 Sb dxz 32 -0.281466 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.378159D+00 + MO Center= 2.5D-16, -1.6D-16, -6.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.358329 1 Sb dxz 32 -1.233475 1 Sb dyz + 24 -0.500395 1 Sb dxz 26 0.454400 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.378159D+00 + MO Center= 5.3D-16, 4.2D-16, -5.1D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.339793 1 Sb dyz 30 1.171103 1 Sb dxz + 26 -0.493567 1 Sb dyz 29 0.481390 1 Sb dxy + 24 -0.431423 1 Sb dxz 23 -0.177339 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-4.177705D-01 + MO Center= 8.7D-16, -1.3D-15, 8.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.586133 1 Sb s 5 0.573363 1 Sb s + 6 0.556552 1 Sb s 3 0.234029 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.196895D-01 + MO Center= -8.2D-16, -2.7D-16, 5.0D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.734717 1 Sb py 14 -0.385766 1 Sb py + 20 -0.377928 1 Sb py 11 0.174838 1 Sb py + 18 -0.169933 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.196895D-01 + MO Center= -1.1D-14, -8.6D-15, -8.1D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.533184 1 Sb pz 16 0.508205 1 Sb px + 15 -0.279951 1 Sb pz 21 -0.274263 1 Sb pz + 13 -0.266835 1 Sb px 19 -0.261413 1 Sb px + 17 0.183729 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-1.196895D-01 + MO Center= -1.0D-14, -8.8D-15, 1.4D-14, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.557149 1 Sb px 18 -0.512982 1 Sb pz + 13 -0.292533 1 Sb px 19 -0.286590 1 Sb px + 15 0.269343 1 Sb pz 21 0.263871 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.103825D-01 + MO Center= -5.7D-14, -3.8D-14, 4.8D-14, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.846020 1 Sb s 5 -1.946864 1 Sb s + 34 -1.170506 1 Sb dxx 37 -1.170506 1 Sb dyy + 39 -1.170506 1 Sb dzz 28 -0.455839 1 Sb dxx + 31 -0.455839 1 Sb dyy 33 -0.455839 1 Sb dzz + 4 -0.397402 1 Sb s 3 -0.350471 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.812191D-01 + MO Center= 1.2D-16, -7.0D-15, -4.0D-15, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.122187 1 Sb py 17 1.096271 1 Sb py + 19 -0.513613 1 Sb px 16 -0.501751 1 Sb px + 21 0.450341 1 Sb pz 18 0.439940 1 Sb pz + 14 -0.382098 1 Sb py 13 0.174882 1 Sb px + 11 0.166112 1 Sb py 15 -0.153338 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.812191D-01 + MO Center= 2.2D-14, 3.8D-14, -6.6D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.164208 1 Sb pz 18 1.137322 1 Sb pz + 20 -0.567716 1 Sb py 17 -0.554604 1 Sb py + 15 -0.396406 1 Sb pz 19 -0.219606 1 Sb px + 16 -0.214534 1 Sb px 14 0.193304 1 Sb py + 12 0.172332 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.812191D-01 + MO Center= 5.7D-14, 2.4D-14, 3.6D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.189068 1 Sb px 16 1.161607 1 Sb px + 21 0.409537 1 Sb pz 13 -0.404871 1 Sb px + 18 0.400079 1 Sb pz 20 0.379874 1 Sb py + 17 0.371101 1 Sb py 10 0.176012 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.731224D-01 + MO Center= -2.6D-15, 2.9D-15, -2.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.293371 1 Sb dxy 36 -0.975604 1 Sb dxz + 38 0.798909 1 Sb dyz 29 -0.407050 1 Sb dxy + 30 0.307042 1 Sb dxz 32 -0.251433 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 2.731224D-01 + MO Center= 3.4D-15, -4.0D-15, -7.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.260970 1 Sb dxy 36 1.004028 1 Sb dxz + 38 -0.815322 1 Sb dyz 29 -0.396853 1 Sb dxy + 30 -0.315988 1 Sb dxz 32 0.256599 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 2.731224D-01 + MO Center= 2.4D-15, 3.1D-15, -1.3D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.399949 1 Sb dyz 36 1.141485 1 Sb dxz + 32 -0.440592 1 Sb dyz 30 -0.359249 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 2.731224D-01 + MO Center= -6.9D-17, 2.7D-15, -4.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.911735 1 Sb dyy 39 -0.894354 1 Sb dzz + 31 -0.286941 1 Sb dyy 33 0.281471 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 2.731224D-01 + MO Center= 3.8D-15, 1.6D-15, -4.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.042746 1 Sb dxx 39 -0.536424 1 Sb dzz + 37 -0.506322 1 Sb dyy 28 -0.328173 1 Sb dxx + 33 0.168824 1 Sb dzz 31 0.159350 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.773099D-01 + MO Center= -7.5D-15, -2.6D-15, -1.1D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.898687 1 Sb s 34 -2.629140 1 Sb dxx + 37 -2.629140 1 Sb dyy 39 -2.629140 1 Sb dzz + 28 -1.029184 1 Sb dxx 31 -1.029184 1 Sb dyy + 33 -1.029184 1 Sb dzz 5 0.690201 1 Sb s + 4 -0.475451 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 8 7 9 11 + overlap 1.000 1.000 0.982 0.764 0.747 1.000 0.969 0.941 0.958 0.704 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 12 10 14 15 16 17 18 21 19 + overlap 0.816 0.692 0.602 0.717 1.000 0.908 0.945 0.876 0.912 0.840 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 20 23 24 25 26 27 28 31 29 + overlap 0.833 0.731 0.761 0.999 0.929 0.801 0.744 0.999 0.855 0.783 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 33 34 35 36 37 38 39 + overlap 0.874 0.947 0.739 0.761 0.887 0.887 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7518 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.03E-4 3.04E-4 3.06E-4 5.09E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.20 0.0 0.0 0.0 +dft:xcrho 48 63 84 0.16 0.17 0.18 0.17 0.17 0.18 2.17E-3 0.0 0.0 0.0 +dft:tabcd 48 62 84 0.24 0.25 0.26 0.24 0.25 0.26 3.07E-3 0.0 0.0 0.0 +dft:ebf 48 63 84 6.10E-2 6.50E-2 6.90E-2 6.19E-2 6.38E-2 6.58E-2 7.83E-4 0.0 0.0 0.0 +dft:excf 48 62 84 0.10 0.12 0.12 0.11 0.11 0.12 1.43E-3 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 2.25E-3 3.00E-3 3.34E-3 3.34E-3 3.35E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.96E-5 5.05E-5 5.32E-5 8.86E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.93E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.25E-3 6.00E-3 6.13E-3 6.13E-3 6.13E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.20 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.75E-3 6.00E-3 5.69E-3 5.80E-3 5.84E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.50E-3 1.10E-2 1.27E-2 1.27E-2 1.27E-2 1.27E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.5 1.5 1.5 1.5 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 1.60D-04s + + + Task times cpu: 1.4s wall: 1.5s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F T 0.000000 0.000000 + 6 F F T T F 0.000000 1.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 T T F F F 1.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 116.0 + Time prior to 1st pass: 116.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6314.9836107912 -6.31D+03 1.79D-02 6.16D-01 116.2 + 7.82D-03 6.09D-01 + d= 0,ls=0.0,diis 2 -6315.0026541349 -1.90D-02 4.02D-03 2.41D-03 116.4 + 3.92D-03 2.14D-03 + d= 0,ls=0.0,diis 3 -6315.0039060208 -1.25D-03 1.48D-03 5.77D-04 116.6 + 9.13D-04 5.61D-04 + d= 0,ls=0.0,diis 4 -6315.0042100615 -3.04D-04 8.27D-05 3.35D-07 116.8 + 4.35D-04 1.85D-06 + d= 0,ls=0.0,diis 5 -6315.0042119772 -1.92D-06 1.04D-05 6.47D-09 117.0 + 1.40D-04 1.09D-07 + d= 0,ls=0.0,diis 6 -6315.0042120878 -1.11D-07 1.27D-06 5.09D-10 117.3 + 1.57D-06 3.64D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.004212087849 + One electron energy = -8692.482171561012 + Coulomb energy = 2543.388041151797 + Exchange-Corr. energy = -165.910081678633 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000060262 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.961676D+01 + MO Center= -1.1D-16, -9.8D-17, 8.2D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.993891 1 Sb dxy 27 -0.805770 1 Sb dzz + 22 0.405377 1 Sb dxx 25 0.400394 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.289411D+00 + MO Center= 2.5D-16, 3.3D-16, 4.3D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.194925 1 Sb s 3 0.696712 1 Sb s + 2 -0.264632 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.836694D+00 + MO Center= 1.3D-16, 1.1D-16, -6.7D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.029810 1 Sb py 11 -0.610246 1 Sb py + 15 -0.550399 1 Sb pz 12 0.326156 1 Sb pz + 8 -0.178808 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.836694D+00 + MO Center= -3.6D-16, -8.5D-17, -6.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.025468 1 Sb pz 12 -0.607672 1 Sb pz + 14 0.556088 1 Sb py 11 -0.329527 1 Sb py + 9 -0.178054 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.836694D+00 + MO Center= 2.2D-16, 1.3D-16, 3.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.163521 1 Sb px 10 -0.689480 1 Sb px + 7 -0.202024 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.391829D+00 + MO Center= 1.4D-16, -9.4D-17, -3.7D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.960457 1 Sb dyy 28 -0.846151 1 Sb dxx + 25 -0.353994 1 Sb dyy 22 0.311864 1 Sb dxx + 29 0.212429 1 Sb dxy 30 0.150956 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.391829D+00 + MO Center= 8.7D-16, -3.1D-16, -2.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.444101 1 Sb dxy 30 1.059361 1 Sb dxz + 23 -0.532249 1 Sb dxy 24 -0.390447 1 Sb dxz + 28 0.207582 1 Sb dxx 32 0.201595 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.391829D+00 + MO Center= 9.1D-17, -3.4D-18, -3.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.247626 1 Sb dyz 33 0.762752 1 Sb dzz + 26 -0.459835 1 Sb dyz 28 -0.420679 1 Sb dxx + 31 -0.342073 1 Sb dyy 27 -0.281126 1 Sb dzz + 30 0.231196 1 Sb dxz 22 0.155049 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.391829D+00 + MO Center= -9.9D-17, -1.4D-16, 1.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.285340 1 Sb dyz 33 -0.718277 1 Sb dzz + 26 -0.473735 1 Sb dyz 28 0.436265 1 Sb dxx + 29 -0.394280 1 Sb dxy 31 0.282012 1 Sb dyy + 27 0.264734 1 Sb dzz 22 -0.160793 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.391829D+00 + MO Center= 5.2D-16, -5.2D-16, 4.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.476695 1 Sb dxz 29 -1.037094 1 Sb dxy + 24 -0.544263 1 Sb dxz 23 0.382240 1 Sb dxy + 32 -0.348756 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-5.120614D-01 + MO Center= 2.0D-15, 7.5D-15, 3.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.683331 1 Sb s 4 0.503100 1 Sb s + 6 0.374100 1 Sb s 3 0.238564 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.296010D-01 + MO Center= -9.5D-15, 2.9D-15, 2.8D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.805064 1 Sb py 18 0.421015 1 Sb pz + 14 -0.399723 1 Sb py 15 -0.209038 1 Sb pz + 20 -0.202325 1 Sb py 11 0.180467 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-2.296010D-01 + MO Center= 3.6D-15, 2.0D-15, 4.6D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.800129 1 Sb pz 17 -0.413635 1 Sb py + 15 -0.397272 1 Sb pz 14 0.205374 1 Sb py + 21 -0.201085 1 Sb pz 12 0.179360 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-2.296010D-01 + MO Center= 2.6D-15, 9.9D-15, 2.7D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.900172 1 Sb px 13 -0.446945 1 Sb px + 19 -0.226228 1 Sb px 10 0.201787 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.095726D-01 + MO Center= 5.3D-14, 4.8D-14, 6.0D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.937600 1 Sb s 5 -1.905529 1 Sb s + 34 -1.204967 1 Sb dxx 37 -1.204967 1 Sb dyy + 39 -1.204967 1 Sb dzz 28 -0.480807 1 Sb dxx + 31 -0.480807 1 Sb dyy 33 -0.480807 1 Sb dzz + 4 -0.407807 1 Sb s 3 -0.343910 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.392205D-01 + MO Center= 2.1D-14, 1.2D-15, -5.6D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.349644 1 Sb pz 18 1.180464 1 Sb pz + 15 -0.395883 1 Sb pz 12 0.171322 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.392205D-01 + MO Center= -5.3D-14, -5.3D-14, -2.6D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.035479 1 Sb py 17 0.905680 1 Sb py + 19 0.867924 1 Sb px 16 0.759129 1 Sb px + 14 -0.303731 1 Sb py 13 -0.254583 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.392205D-01 + MO Center= -1.8D-14, -1.4D-15, -1.1D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.033759 1 Sb px 16 0.904175 1 Sb px + 20 -0.868088 1 Sb py 17 -0.759272 1 Sb py + 13 -0.303227 1 Sb px 14 0.254631 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.238792D-01 + MO Center= -1.4D-14, 8.5D-16, 3.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.799481 1 Sb dxz 30 -0.584729 1 Sb dxz + 24 0.196792 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.238792D-01 + MO Center= -3.5D-15, -9.7D-15, -1.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.557213 1 Sb dxy 38 0.910130 1 Sb dyz + 29 -0.506006 1 Sb dxy 32 -0.295740 1 Sb dyz + 23 0.170298 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.238792D-01 + MO Center= 1.0D-15, -3.1D-15, -1.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.558821 1 Sb dyz 35 -0.903763 1 Sb dxy + 32 -0.506528 1 Sb dyz 29 0.293671 1 Sb dxy + 26 0.170474 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.238792D-01 + MO Center= -1.9D-15, 1.6D-17, -2.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.028558 1 Sb dzz 37 -0.662620 1 Sb dyy + 34 -0.365938 1 Sb dxx 33 -0.334223 1 Sb dzz + 31 0.215314 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 2.238792D-01 + MO Center= 1.6D-14, -5.4D-15, 2.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.976401 1 Sb dxx 37 -0.805112 1 Sb dyy + 28 -0.317275 1 Sb dxx 31 0.261615 1 Sb dyy + 39 -0.171289 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 7.443349D-01 + MO Center= -3.7D-16, 1.4D-15, 3.2D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.851221 1 Sb s 34 -2.618293 1 Sb dxx + 37 -2.618293 1 Sb dyy 39 -2.618293 1 Sb dzz + 28 -1.031514 1 Sb dxx 31 -1.031514 1 Sb dyy + 33 -1.031514 1 Sb dzz 5 0.723742 1 Sb s + 4 -0.480244 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.961410D+01 + MO Center= 9.2D-17, 7.8D-16, -2.3D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.895334 1 Sb dzz 25 -0.797434 1 Sb dyy + 23 -0.243873 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.283005D+00 + MO Center= 4.6D-16, 4.7D-16, 3.8D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.185444 1 Sb s 3 0.695902 1 Sb s + 2 -0.264478 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.829709D+00 + MO Center= 1.1D-16, -3.0D-16, 1.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.973353 1 Sb py 11 -0.576700 1 Sb py + 15 -0.558369 1 Sb pz 13 -0.335913 1 Sb px + 12 0.330827 1 Sb pz 10 0.199025 1 Sb px + 8 -0.168974 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.829709D+00 + MO Center= -4.0D-17, -7.8D-16, -2.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.028846 1 Sb pz 12 -0.609579 1 Sb pz + 14 0.511957 1 Sb py 11 -0.303328 1 Sb py + 13 -0.226729 1 Sb px 9 -0.178608 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.829709D+00 + MO Center= -1.9D-16, 2.6D-16, 2.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.098993 1 Sb px 10 -0.651141 1 Sb px + 14 0.403130 1 Sb py 11 -0.238850 1 Sb py + 7 -0.190785 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.382429D+00 + MO Center= 2.9D-16, 7.9D-17, 2.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.015666 1 Sb dxx 31 -0.750889 1 Sb dyy + 22 -0.374202 1 Sb dxx 25 0.276651 1 Sb dyy + 33 -0.264776 1 Sb dzz 29 -0.215435 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.382429D+00 + MO Center= 1.2D-16, 5.6D-16, 4.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.919370 1 Sb dzz 32 -0.815150 1 Sb dyz + 31 -0.681298 1 Sb dyy 27 -0.338724 1 Sb dzz + 26 0.300326 1 Sb dyz 25 0.251011 1 Sb dyy + 28 -0.238072 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.382429D+00 + MO Center= -1.3D-16, -8.3D-19, -2.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.825407 1 Sb dxz 24 -0.672536 1 Sb dxz + 29 0.170829 1 Sb dxy 32 -0.161329 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.382429D+00 + MO Center= -5.5D-16, -1.5D-16, -3.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.458637 1 Sb dxy 32 0.995264 1 Sb dyz + 23 -0.537407 1 Sb dxy 26 -0.366686 1 Sb dyz + 31 -0.264443 1 Sb dyy 33 0.265030 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.382429D+00 + MO Center= 1.7D-15, 1.6D-15, -1.2D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.309426 1 Sb dyz 29 -1.093517 1 Sb dxy + 26 -0.482433 1 Sb dyz 23 0.402885 1 Sb dxy + 33 0.384220 1 Sb dzz 30 0.214137 1 Sb dxz + 28 -0.204140 1 Sb dxx 31 -0.180080 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-4.215226D-01 + MO Center= 3.2D-15, 6.5D-15, 7.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.587560 1 Sb s 5 0.563335 1 Sb s + 6 0.553978 1 Sb s 3 0.232870 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.203555D-01 + MO Center= -1.4D-14, 1.5D-14, 6.1D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.637055 1 Sb px 13 -0.334113 1 Sb px + 19 -0.322911 1 Sb px 17 0.309050 1 Sb py + 18 0.283944 1 Sb pz 14 -0.162085 1 Sb py + 20 -0.156651 1 Sb py 10 0.151429 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-1.203555D-01 + MO Center= 7.1D-15, 9.0D-15, -3.9D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.475338 1 Sb py 18 0.424168 1 Sb pz + 16 -0.419655 1 Sb px 14 -0.249298 1 Sb py + 20 -0.240940 1 Sb py 15 -0.222461 1 Sb pz + 13 0.220094 1 Sb px 21 -0.215003 1 Sb pz + 19 0.212715 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.203555D-01 + MO Center= -5.6D-15, 8.7D-15, 1.8D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.566950 1 Sb pz 17 -0.510409 1 Sb py + 15 -0.297345 1 Sb pz 21 -0.287376 1 Sb pz + 14 0.267691 1 Sb py 20 0.258716 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.132314D-01 + MO Center= 3.5D-14, 9.8D-15, -2.9D-15, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.786191 1 Sb s 5 -1.963124 1 Sb s + 34 -1.143839 1 Sb dxx 37 -1.143839 1 Sb dyy + 39 -1.143839 1 Sb dzz 28 -0.437094 1 Sb dxx + 31 -0.437094 1 Sb dyy 33 -0.437094 1 Sb dzz + 4 -0.378264 1 Sb s 3 -0.350134 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.902322D-01 + MO Center= -3.7D-14, -2.1D-14, 6.9D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.089563 1 Sb pz 18 1.061659 1 Sb pz + 19 -0.649263 1 Sb px 16 -0.632636 1 Sb px + 15 -0.369864 1 Sb pz 20 0.346673 1 Sb py + 17 0.337794 1 Sb py 13 0.220400 1 Sb px + 12 0.160796 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.902322D-01 + MO Center= -3.0D-14, -1.2D-14, -2.2D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.141910 1 Sb px 16 1.112665 1 Sb px + 21 0.597659 1 Sb pz 18 0.582353 1 Sb pz + 13 -0.387634 1 Sb px 20 0.260226 1 Sb py + 17 0.253561 1 Sb py 15 -0.202882 1 Sb pz + 10 0.168521 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.902322D-01 + MO Center= 4.0D-15, -2.9D-14, -1.2D-15, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.241359 1 Sb py 17 1.209568 1 Sb py + 21 -0.429568 1 Sb pz 14 -0.421393 1 Sb py + 18 -0.418567 1 Sb pz 11 0.183198 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.704165D-01 + MO Center= 5.2D-15, -1.2D-15, -5.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.743401 1 Sb dxz 30 -0.549245 1 Sb dxz + 35 0.464309 1 Sb dxy 24 0.184277 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.704165D-01 + MO Center= 2.1D-15, 4.9D-15, -1.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.732722 1 Sb dxy 29 -0.545881 1 Sb dxy + 36 -0.449390 1 Sb dxz 38 -0.242001 1 Sb dyz + 23 0.183148 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.704165D-01 + MO Center= 4.5D-16, -3.1D-15, 1.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.787930 1 Sb dyz 32 -0.563274 1 Sb dyz + 35 0.211909 1 Sb dxy 26 0.188983 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.704165D-01 + MO Center= 3.1D-14, 1.1D-14, -3.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.042695 1 Sb dyy 34 -0.537032 1 Sb dxx + 39 -0.505663 1 Sb dzz 31 -0.328493 1 Sb dyy + 28 0.169188 1 Sb dxx 33 0.159305 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 2.704165D-01 + MO Center= -5.9D-15, 9.8D-17, -8.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.912078 1 Sb dzz 34 0.893982 1 Sb dxx + 33 0.287343 1 Sb dzz 28 -0.281642 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.812971D-01 + MO Center= 2.1D-15, -1.7D-15, -4.0D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.944114 1 Sb s 34 -2.640129 1 Sb dxx + 37 -2.640129 1 Sb dyy 39 -2.640129 1 Sb dzz + 28 -1.035303 1 Sb dxx 31 -1.035303 1 Sb dyy + 33 -1.035303 1 Sb dzz 5 0.676925 1 Sb s + 4 -0.480832 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 8 9 11 + overlap 1.000 1.000 0.912 0.987 0.918 1.000 0.935 0.743 0.784 0.829 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 10 13 14 15 16 17 18 19 22 + overlap 0.898 0.736 0.651 0.810 1.000 0.976 0.961 0.937 0.921 0.664 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 23 20 21 24 26 27 25 28 29 30 + overlap 0.799 0.870 0.760 0.999 0.823 0.951 0.820 0.999 0.849 0.713 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 36 35 37 38 39 + overlap 0.651 0.980 0.772 0.790 0.783 0.783 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7520 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.06E-4 3.07E-4 3.08E-4 5.13E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.20 0.0 0.0 0.0 +dft:xcrho 54 63 72 0.17 0.17 0.18 0.17 0.17 0.18 2.51E-3 0.0 0.0 0.0 +dft:tabcd 54 63 72 0.24 0.25 0.25 0.24 0.25 0.26 3.60E-3 0.0 0.0 0.0 +dft:ebf 54 63 72 6.00E-2 6.37E-2 6.80E-2 6.16E-2 6.36E-2 6.56E-2 9.11E-4 0.0 0.0 0.0 +dft:excf 54 63 72 0.11 0.12 0.12 0.11 0.11 0.12 1.66E-3 0.0 0.0 0.0 +dft:diag 13 13 13 4.00E-3 4.00E-3 4.00E-3 3.32E-3 3.33E-3 3.33E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.79E-5 5.04E-5 5.41E-5 9.02E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.91E-3 1.92E-3 1.92E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 6.12E-3 6.12E-3 6.13E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.20 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.00E-3 4.00E-3 5.67E-3 5.77E-3 5.81E-3 6.38E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.00E-3 1.20E-2 1.27E-2 1.27E-2 1.27E-2 1.27E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.5 1.5 1.5 1.5 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 4.02D-05s + + + Task times cpu: 1.4s wall: 1.5s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.210000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F T 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F T T F 0.000000 1.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 T T F F F 1.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-2 Exchange Functional 1.000 + Becke 1997-2 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 117.5 + Time prior to 1st pass: 117.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6317.0052859145 -6.32D+03 1.98D-02 7.28D-01 117.7 + 9.71D-03 7.19D-01 + d= 0,ls=0.0,diis 2 -6317.0268338763 -2.15D-02 4.71D-03 3.59D-03 117.9 + 4.86D-03 3.36D-03 + d= 0,ls=0.0,diis 3 -6317.0286113338 -1.78D-03 1.72D-03 7.72D-04 118.1 + 1.10D-03 7.79D-04 + d= 0,ls=0.0,diis 4 -6317.0290195106 -4.08D-04 9.15D-05 3.46D-07 118.3 + 5.83D-04 2.84D-06 + d= 0,ls=0.0,diis 5 -6317.0290222988 -2.79D-06 8.20D-06 3.61D-09 118.5 + 1.45D-04 1.15D-07 + d= 0,ls=0.0,diis 6 -6317.0290224044 -1.06D-07 1.30D-06 5.51D-10 118.7 + 1.42D-06 4.14D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6317.029022404385 + One electron energy = -8693.590435364837 + Coulomb energy = 2544.537058052555 + Exchange-Corr. energy = -167.975645092102 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000053496 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.969835D+01 + MO Center= -1.0D-17, 5.5D-16, 5.0D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.879162 1 Sb dzz 25 -0.772224 1 Sb dyy + 26 -0.400608 1 Sb dyz 24 -0.195006 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.318426D+00 + MO Center= -6.1D-16, 8.8D-17, 5.9D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.208569 1 Sb s 3 0.696806 1 Sb s + 2 -0.264700 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.864692D+00 + MO Center= -1.3D-16, 3.8D-16, -3.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.971671 1 Sb pz 14 -0.618455 1 Sb py + 12 -0.574771 1 Sb pz 11 0.365833 1 Sb py + 13 -0.215959 1 Sb px 9 -0.168232 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.864692D+00 + MO Center= 4.2D-17, 4.2D-16, 2.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.965090 1 Sb py 15 0.647596 1 Sb pz + 11 -0.570878 1 Sb py 12 -0.383071 1 Sb pz + 8 -0.167093 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.864692D+00 + MO Center= 1.4D-16, -8.0D-18, 9.0D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.141990 1 Sb px 10 -0.675519 1 Sb px + 14 -0.243686 1 Sb py 7 -0.197721 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.412271D+00 + MO Center= 3.5D-16, -2.6D-16, -1.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.045661 1 Sb dyy 28 -0.654078 1 Sb dxx + 33 -0.391583 1 Sb dzz 25 -0.384367 1 Sb dyy + 22 0.240428 1 Sb dxx 29 0.151360 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.412271D+00 + MO Center= 1.3D-16, 8.9D-17, -4.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.770428 1 Sb dxy 23 -0.650779 1 Sb dxy + 30 -0.399255 1 Sb dxz 32 -0.251688 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.412271D+00 + MO Center= 9.0D-17, -1.4D-16, 7.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.447335 1 Sb dyz 30 -1.079593 1 Sb dxz + 26 -0.532015 1 Sb dyz 24 0.396840 1 Sb dxz + 28 -0.194191 1 Sb dxx 33 0.154168 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.412271D+00 + MO Center= -2.2D-16, -1.1D-17, -3.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.969332 1 Sb dzz 28 -0.800228 1 Sb dxx + 27 -0.356310 1 Sb dzz 30 0.350666 1 Sb dxz + 22 0.294150 1 Sb dxx 31 -0.169104 1 Sb dyy + 29 0.155456 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.412271D+00 + MO Center= 1.6D-16, 2.5D-16, -3.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.389792 1 Sb dxz 32 1.094878 1 Sb dyz + 24 -0.510864 1 Sb dxz 29 0.452731 1 Sb dxy + 26 -0.402458 1 Sb dyz 23 -0.166416 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-5.133261D-01 + MO Center= -9.7D-15, 3.5D-15, 2.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.687648 1 Sb s 4 0.515022 1 Sb s + 6 0.358394 1 Sb s 3 0.239682 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.291565D-01 + MO Center= -1.9D-15, -1.6D-15, 3.2D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.912222 1 Sb py 14 -0.449260 1 Sb py + 20 -0.213255 1 Sb py 11 0.202255 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-2.291565D-01 + MO Center= 4.4D-15, 3.5D-16, 3.3D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.874329 1 Sb px 13 -0.430598 1 Sb px + 18 0.270579 1 Sb pz 19 -0.204396 1 Sb px + 10 0.193853 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.291565D-01 + MO Center= -1.1D-14, -6.2D-15, -3.7D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.878910 1 Sb pz 15 -0.432854 1 Sb pz + 16 -0.263584 1 Sb px 21 -0.205467 1 Sb pz + 12 0.194869 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.170299D-01 + MO Center= 6.7D-14, -3.0D-13, 4.4D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.886379 1 Sb s 5 -1.906880 1 Sb s + 34 -1.181392 1 Sb dxx 37 -1.181392 1 Sb dyy + 39 -1.181392 1 Sb dzz 28 -0.473719 1 Sb dxx + 31 -0.473719 1 Sb dyy 33 -0.473719 1 Sb dzz + 4 -0.404574 1 Sb s 3 -0.342553 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.430887D-01 + MO Center= 5.9D-14, 2.1D-13, -1.8D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.050005 1 Sb py 17 0.909956 1 Sb py + 21 -0.846696 1 Sb pz 18 -0.733764 1 Sb pz + 14 -0.303049 1 Sb py 15 0.244371 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.430887D-01 + MO Center= -1.4D-13, 9.9D-14, 1.1D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.971080 1 Sb px 16 0.841558 1 Sb px + 21 -0.680408 1 Sb pz 20 -0.652784 1 Sb py + 18 -0.589656 1 Sb pz 17 -0.565716 1 Sb py + 13 -0.280270 1 Sb px 15 0.196377 1 Sb pz + 14 0.188404 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.430887D-01 + MO Center= 3.2D-14, 2.1D-14, 2.2D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.936167 1 Sb px 16 0.811301 1 Sb px + 21 0.807608 1 Sb pz 18 0.699889 1 Sb pz + 20 0.550856 1 Sb py 17 0.477382 1 Sb py + 13 -0.270193 1 Sb px 15 -0.233089 1 Sb pz + 14 -0.158986 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.242956D-01 + MO Center= -2.3D-14, -5.2D-15, 1.6D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.393123 1 Sb dxz 38 0.891886 1 Sb dyz + 35 -0.725229 1 Sb dxy 30 -0.447831 1 Sb dxz + 32 -0.286704 1 Sb dyz 29 0.233131 1 Sb dxy + 24 0.150214 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.242956D-01 + MO Center= -3.7D-16, 8.4D-16, -2.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.516650 1 Sb dyz 36 -0.980652 1 Sb dxz + 32 -0.487539 1 Sb dyz 30 0.315238 1 Sb dxz + 26 0.163534 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 2.242956D-01 + MO Center= 1.1D-14, -8.1D-15, -3.9D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.654066 1 Sb dxy 36 0.599803 1 Sb dxz + 29 -0.531713 1 Sb dxy 38 0.408108 1 Sb dyz + 30 -0.192812 1 Sb dxz 23 0.178351 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.242956D-01 + MO Center= 4.7D-16, -4.8D-15, 1.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.017900 1 Sb dyy 39 -0.705086 1 Sb dzz + 31 -0.327212 1 Sb dyy 34 -0.312813 1 Sb dxx + 33 0.226656 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 2.242956D-01 + MO Center= -3.4D-15, -1.5D-15, -1.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.994762 1 Sb dxx 39 -0.768290 1 Sb dzz + 28 -0.319774 1 Sb dxx 33 0.246973 1 Sb dzz + 37 -0.226472 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.436155D-01 + MO Center= 1.0D-14, -1.4D-14, 9.6D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.892559 1 Sb s 34 -2.627326 1 Sb dxx + 37 -2.627326 1 Sb dyy 39 -2.627326 1 Sb dzz + 28 -1.030200 1 Sb dxx 31 -1.030200 1 Sb dyy + 33 -1.030200 1 Sb dzz 5 0.699952 1 Sb s + 4 -0.476041 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.969565D+01 + MO Center= 2.6D-16, -7.5D-16, 1.3D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.854656 1 Sb dyy 27 -0.666819 1 Sb dzz + 23 -0.632164 1 Sb dxy 24 -0.306218 1 Sb dxz + 26 0.215609 1 Sb dyz 22 -0.187836 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-5.311769D+00 + MO Center= -3.9D-16, 3.8D-16, 1.2D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.197064 1 Sb s 3 0.695750 1 Sb s + 2 -0.264532 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.857615D+00 + MO Center= -7.8D-17, -4.5D-17, 1.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.168202 1 Sb pz 12 -0.690904 1 Sb pz + 9 -0.202217 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.857615D+00 + MO Center= -6.0D-16, -9.0D-17, -8.7D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.094796 1 Sb py 11 -0.647489 1 Sb py + 13 0.412310 1 Sb px 10 -0.243851 1 Sb px + 8 -0.189510 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.857615D+00 + MO Center= -3.6D-18, 1.5D-16, 1.1D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.097291 1 Sb px 10 -0.648965 1 Sb px + 14 -0.408702 1 Sb py 11 0.241716 1 Sb py + 7 -0.189942 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.402469D+00 + MO Center= 6.8D-17, 1.8D-16, -6.5D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.020973 1 Sb dyy 33 -0.768959 1 Sb dzz + 25 -0.375147 1 Sb dyy 27 0.282546 1 Sb dzz + 28 -0.252014 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.402469D+00 + MO Center= 3.7D-16, 1.9D-16, 5.3D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.675599 1 Sb dxy 23 -0.615683 1 Sb dxy + 32 0.471127 1 Sb dyz 28 0.330683 1 Sb dxx + 33 -0.276768 1 Sb dzz 26 -0.173111 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.402469D+00 + MO Center= 2.8D-16, -2.2D-16, 2.5D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.978571 1 Sb dxx 33 -0.678482 1 Sb dzz + 29 -0.625217 1 Sb dxy 22 -0.359567 1 Sb dxx + 31 -0.300089 1 Sb dyy 27 0.249302 1 Sb dzz + 23 0.229730 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.402469D+00 + MO Center= 5.9D-17, -3.3D-17, -2.6D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.770408 1 Sb dyz 26 -0.650519 1 Sb dyz + 29 -0.441736 1 Sb dxy 30 0.229328 1 Sb dxz + 23 0.162311 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.402469D+00 + MO Center= -1.9D-16, 2.6D-17, 5.8D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.831398 1 Sb dxz 24 -0.672929 1 Sb dxz + 32 -0.220596 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-4.209762D-01 + MO Center= -9.0D-15, 4.7D-15, 2.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.600777 1 Sb s 6 0.580172 1 Sb s + 5 0.543411 1 Sb s 3 0.230573 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.221001D-01 + MO Center= -5.9D-15, 3.7D-15, 2.6D-16, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.722801 1 Sb pz 21 -0.383564 1 Sb pz + 15 -0.379379 1 Sb pz 16 -0.202209 1 Sb px + 12 0.171572 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.221001D-01 + MO Center= -7.7D-15, 1.4D-15, 1.4D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.742066 1 Sb py 20 -0.393788 1 Sb py + 14 -0.389491 1 Sb py 11 0.176145 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-1.221001D-01 + MO Center= -7.5D-15, 3.7D-15, 8.5D-16, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.716478 1 Sb px 19 -0.380209 1 Sb px + 13 -0.376060 1 Sb px 18 0.195636 1 Sb pz + 10 0.170071 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.057956D-01 + MO Center= 1.4D-14, -8.8D-14, -1.6D-14, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.778798 1 Sb s 5 -1.966452 1 Sb s + 34 -1.142133 1 Sb dxx 37 -1.142133 1 Sb dyy + 39 -1.142133 1 Sb dzz 28 -0.437206 1 Sb dxx + 31 -0.437206 1 Sb dyy 33 -0.437206 1 Sb dzz + 4 -0.381858 1 Sb s 3 -0.350840 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.897034D-01 + MO Center= 9.0D-15, 1.9D-14, 1.6D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.917855 1 Sb py 17 0.901599 1 Sb py + 19 0.742741 1 Sb px 16 0.729586 1 Sb px + 21 0.570409 1 Sb pz 18 0.560307 1 Sb pz + 14 -0.313823 1 Sb py 13 -0.253949 1 Sb px + 15 -0.195028 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.897034D-01 + MO Center= -2.5D-14, 1.6D-14, 1.4D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.036120 1 Sb px 16 1.017770 1 Sb px + 21 -0.692335 1 Sb pz 18 -0.680074 1 Sb pz + 20 -0.408185 1 Sb py 17 -0.400956 1 Sb py + 13 -0.354258 1 Sb px 15 0.236715 1 Sb pz + 10 0.153678 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.897034D-01 + MO Center= -1.7D-14, 2.5D-14, -2.9D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.956449 1 Sb pz 18 0.939509 1 Sb pz + 20 -0.842862 1 Sb py 17 -0.827934 1 Sb py + 15 -0.327018 1 Sb pz 19 0.307049 1 Sb px + 16 0.301611 1 Sb px 14 0.288182 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.679549D-01 + MO Center= 3.8D-14, 5.3D-16, 1.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.724862 1 Sb dxy 29 -0.537021 1 Sb dxy + 38 0.520207 1 Sb dyz 23 0.179549 1 Sb dxy + 32 -0.161962 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 2.679549D-01 + MO Center= 5.3D-15, 6.2D-16, 5.6D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.793493 1 Sb dxz 30 -0.558389 1 Sb dxz + 38 0.201719 1 Sb dyz 24 0.186693 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.679549D-01 + MO Center= 8.5D-16, 1.9D-15, -4.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.718072 1 Sb dyz 32 -0.534907 1 Sb dyz + 35 -0.531181 1 Sb dxy 26 0.178842 1 Sb dyz + 36 -0.170737 1 Sb dxz 29 0.165379 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.679549D-01 + MO Center= 8.5D-15, -5.3D-15, 1.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.020943 1 Sb dyy 34 -0.694932 1 Sb dxx + 39 -0.326011 1 Sb dzz 31 -0.317862 1 Sb dyy + 28 0.216361 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 2.679549D-01 + MO Center= 3.7D-15, 7.3D-16, -2.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.990661 1 Sb dzz 34 -0.777664 1 Sb dxx + 33 -0.308434 1 Sb dzz 28 0.242119 1 Sb dxx + 37 -0.212997 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.803451D-01 + MO Center= -5.4D-15, 1.6D-14, 3.8D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.942754 1 Sb s 34 -2.638214 1 Sb dxx + 37 -2.638214 1 Sb dyy 39 -2.638214 1 Sb dzz + 28 -1.028139 1 Sb dxx 31 -1.028139 1 Sb dyy + 33 -1.028139 1 Sb dzz 5 0.668963 1 Sb s + 4 -0.469358 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 12 + overlap 1.000 1.000 0.965 0.897 0.879 1.000 0.750 0.750 0.889 0.862 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 10 13 14 15 16 17 18 19 20 + overlap 0.742 0.863 0.694 0.832 1.000 0.787 0.776 0.989 0.898 0.864 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 21 23 24 26 27 25 28 31 30 + overlap 0.698 0.848 0.688 0.999 0.957 0.957 0.990 0.999 0.927 0.973 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 33 34 32 35 36 37 38 39 + overlap 0.927 0.804 0.853 0.915 0.911 0.911 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7530 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 2.50E-4 1.00E-3 3.13E-4 3.13E-4 3.14E-4 5.24E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.20 0.0 0.0 0.0 +dft:xcrho 54 63 66 0.16 0.17 0.18 0.16 0.17 0.18 2.77E-3 0.0 0.0 0.0 +dft:tabcd 53 62 66 0.24 0.25 0.26 0.24 0.25 0.26 3.97E-3 0.0 0.0 0.0 +dft:ebf 54 63 66 5.90E-2 6.35E-2 6.50E-2 6.16E-2 6.37E-2 6.64E-2 1.01E-3 0.0 0.0 0.0 +dft:excf 53 62 66 0.11 0.11 0.12 0.11 0.11 0.12 1.81E-3 0.0 0.0 0.0 +dft:diag 13 13 13 4.00E-3 4.00E-3 4.00E-3 3.33E-3 3.33E-3 3.34E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.89E-5 5.11E-5 5.44E-5 9.06E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.92E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 7.00E-3 7.00E-3 7.00E-3 6.14E-3 6.14E-3 6.15E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.20 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.00E-3 5.00E-3 5.67E-3 5.78E-3 5.82E-3 6.40E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.02E-2 1.20E-2 1.28E-2 1.28E-2 1.28E-2 1.28E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.5 1.5 1.5 1.5 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 1.20D-04s + + + Task times cpu: 1.5s wall: 1.5s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.269288 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F T 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F T T F 0.000000 1.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 T T F F F 1.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.269 + Becke 1997-3 Exchange Functional 1.000 + Becke 1997-3 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 118.9 + Time prior to 1st pass: 118.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6314.8533530122 -6.31D+03 1.63D-02 5.13D-01 119.1 + 8.16D-03 5.08D-01 + d= 0,ls=0.0,diis 2 -6314.8714996941 -1.81D-02 2.90D-03 2.01D-03 119.3 + 5.96D-03 1.82D-03 + d= 0,ls=0.0,diis 3 -6314.8725363302 -1.04D-03 1.13D-03 3.59D-04 119.6 + 1.24D-03 3.87D-04 + d= 0,ls=0.0,diis 4 -6314.8727454095 -2.09D-04 6.71D-05 5.79D-07 119.8 + 1.02D-04 3.81D-07 + d= 0,ls=0.0,diis 5 -6314.8727457633 -3.54D-07 4.55D-06 9.01D-09 120.0 + 9.11D-06 1.07D-08 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6314.872745763313 + One electron energy = -8692.570507521261 + Coulomb energy = 2543.483603518584 + Exchange-Corr. energy = -165.785841760636 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000061352 + + Total iterative time = 1.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.971330D+01 + MO Center= 4.8D-16, 4.4D-17, -2.0D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.241940 1 Sb dxy 24 0.949830 1 Sb dxz + 25 0.391679 1 Sb dyy 22 -0.238639 1 Sb dxx + 26 0.215988 1 Sb dyz 27 -0.153040 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.357502D+00 + MO Center= 1.5D-17, -1.2D-16, -6.6D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.190262 1 Sb s 3 0.697064 1 Sb s + 2 -0.264017 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.891618D+00 + MO Center= -2.4D-17, 7.4D-16, -1.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.088685 1 Sb py 11 -0.644725 1 Sb py + 15 0.332139 1 Sb pz 13 -0.274494 1 Sb px + 12 -0.196695 1 Sb pz 8 -0.188875 1 Sb py + 10 0.162557 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-3.891618D+00 + MO Center= -2.2D-17, -2.8D-16, -1.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.993480 1 Sb pz 13 0.600755 1 Sb px + 12 -0.588344 1 Sb pz 10 -0.355770 1 Sb px + 9 -0.172358 1 Sb pz 14 -0.151623 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.891618D+00 + MO Center= -1.3D-16, -6.0D-17, -1.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.966770 1 Sb px 10 -0.572527 1 Sb px + 15 -0.523048 1 Sb pz 14 0.403328 1 Sb py + 12 0.309752 1 Sb pz 11 -0.238853 1 Sb py + 7 -0.167724 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.421522D+00 + MO Center= 1.4D-16, -3.8D-16, 4.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.627621 1 Sb dxy 23 -0.599366 1 Sb dxy + 30 -0.437458 1 Sb dxz 28 0.372035 1 Sb dxx + 32 -0.303068 1 Sb dyz 31 -0.278168 1 Sb dyy + 24 0.161092 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.421522D+00 + MO Center= -1.5D-15, -4.3D-16, 1.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.920137 1 Sb dxx 29 -0.751806 1 Sb dxy + 31 -0.694888 1 Sb dyy 22 -0.338837 1 Sb dxx + 23 0.276850 1 Sb dxy 25 0.255890 1 Sb dyy + 30 -0.235064 1 Sb dxz 33 -0.225249 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.421522D+00 + MO Center= 2.6D-16, -1.3D-16, -2.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.630839 1 Sb dxz 32 -0.671720 1 Sb dyz + 24 -0.600551 1 Sb dxz 33 -0.253472 1 Sb dzz + 26 0.247358 1 Sb dyz 28 0.230743 1 Sb dxx + 29 0.186296 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.421522D+00 + MO Center= 1.2D-16, 4.7D-16, -3.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.679789 1 Sb dyz 26 -0.618577 1 Sb dyz + 30 0.537059 1 Sb dxz 29 0.349710 1 Sb dxy + 24 -0.197770 1 Sb dxz 33 -0.196035 1 Sb dzz + 28 0.190014 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.421522D+00 + MO Center= 4.1D-16, -1.2D-15, 2.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.982325 1 Sb dzz 31 -0.752588 1 Sb dyy + 30 0.432285 1 Sb dxz 27 -0.361738 1 Sb dzz + 25 0.277138 1 Sb dyy 28 -0.229737 1 Sb dxx + 24 -0.159187 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-5.262457D-01 + MO Center= 2.2D-15, -3.6D-16, -9.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.671840 1 Sb s 4 0.498048 1 Sb s + 6 0.396217 1 Sb s 3 0.236188 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.387324D-01 + MO Center= 1.1D-14, -5.6D-15, 1.6D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.645523 1 Sb pz 17 0.624928 1 Sb py + 15 0.320542 1 Sb pz 14 -0.310315 1 Sb py + 21 0.164015 1 Sb pz 20 -0.158783 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-2.387324D-01 + MO Center= 4.2D-15, 4.1D-15, 7.6D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.757844 1 Sb px 18 -0.415303 1 Sb pz + 13 -0.376316 1 Sb px 17 -0.276224 1 Sb py + 15 0.206223 1 Sb pz 19 -0.192554 1 Sb px + 10 0.169771 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.387324D-01 + MO Center= -1.5D-14, 9.7D-16, 1.1D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.596883 1 Sb py 16 0.482605 1 Sb px + 18 0.483660 1 Sb pz 14 -0.296389 1 Sb py + 13 -0.239643 1 Sb px 15 -0.240167 1 Sb pz + 20 -0.151657 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.133843D-01 + MO Center= 4.4D-13, -8.2D-14, -1.1D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.889275 1 Sb s 5 -1.927864 1 Sb s + 34 -1.183066 1 Sb dxx 37 -1.183066 1 Sb dyy + 39 -1.183066 1 Sb dzz 28 -0.457935 1 Sb dxx + 31 -0.457935 1 Sb dyy 33 -0.457935 1 Sb dzz + 4 -0.378941 1 Sb s 3 -0.343257 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.557568D-01 + MO Center= 5.6D-15, -2.5D-14, 7.9D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.283576 1 Sb pz 18 1.124282 1 Sb pz + 20 -0.421284 1 Sb py 15 -0.377073 1 Sb pz + 17 -0.369002 1 Sb py 12 0.163061 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.557568D-01 + MO Center= -1.3D-14, -3.4D-14, -1.4D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.215086 1 Sb py 17 1.064292 1 Sb py + 19 0.431098 1 Sb px 21 0.403709 1 Sb pz + 16 0.377598 1 Sb px 14 -0.356953 1 Sb py + 18 0.353608 1 Sb pz 11 0.154360 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.557568D-01 + MO Center= -4.1D-13, 1.4D-13, 3.9D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.280314 1 Sb px 16 1.121424 1 Sb px + 20 -0.413941 1 Sb py 13 -0.376115 1 Sb px + 17 -0.362570 1 Sb py 10 0.162646 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.313823D-01 + MO Center= 8.4D-15, 3.6D-15, 3.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.415375 1 Sb dxy 36 1.104635 1 Sb dxz + 29 -0.458297 1 Sb dxy 30 -0.357679 1 Sb dxz + 38 0.196121 1 Sb dyz 23 0.154067 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 2.313823D-01 + MO Center= -1.4D-15, -2.6D-15, 6.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.747153 1 Sb dyz 32 -0.565726 1 Sb dyz + 35 -0.406359 1 Sb dxy 36 0.210474 1 Sb dxz + 26 0.190181 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 2.313823D-01 + MO Center= -1.5D-14, 4.6D-15, -4.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.413299 1 Sb dxz 35 -1.045721 1 Sb dxy + 30 -0.457625 1 Sb dxz 38 -0.413472 1 Sb dyz + 29 0.338603 1 Sb dxy 24 0.153841 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 2.313823D-01 + MO Center= -9.4D-17, 1.4D-14, -4.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.933382 1 Sb dzz 37 0.869295 1 Sb dyy + 33 0.302228 1 Sb dzz 31 -0.281477 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 2.313823D-01 + MO Center= -1.1D-14, -1.4D-14, -9.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.040767 1 Sb dxx 37 -0.575888 1 Sb dyy + 39 -0.464879 1 Sb dzz 28 -0.336999 1 Sb dxx + 31 0.186472 1 Sb dyy 33 0.150527 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 7.685233D-01 + MO Center= -1.8D-15, -5.1D-17, -6.0D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.879546 1 Sb s 34 -2.624101 1 Sb dxx + 37 -2.624101 1 Sb dyy 39 -2.624101 1 Sb dzz + 28 -1.030394 1 Sb dxx 31 -1.030394 1 Sb dyy + 33 -1.030394 1 Sb dzz 5 0.709710 1 Sb s + 4 -0.475045 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.971064D+01 + MO Center= -4.0D-16, -8.2D-16, -5.8D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.829309 1 Sb dzz 24 0.771343 1 Sb dxz + 25 -0.622475 1 Sb dyy 26 0.335163 1 Sb dyz + 22 -0.206834 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-5.350116D+00 + MO Center= 4.2D-16, -1.6D-16, -5.1D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.181726 1 Sb s 3 0.696341 1 Sb s + 2 -0.263882 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.883356D+00 + MO Center= 4.8D-16, -1.3D-16, -5.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.967010 1 Sb py 15 0.576513 1 Sb pz + 11 -0.572596 1 Sb py 12 -0.341371 1 Sb pz + 13 0.323783 1 Sb px 10 -0.191722 1 Sb px + 8 -0.167742 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.883356D+00 + MO Center= -6.6D-17, 1.1D-16, -5.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.845328 1 Sb px 14 -0.605022 1 Sb py + 15 0.540073 1 Sb pz 10 -0.500545 1 Sb px + 11 0.358252 1 Sb py 12 -0.319794 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.883356D+00 + MO Center= -9.1D-17, -2.7D-16, 3.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.865023 1 Sb pz 13 -0.743569 1 Sb px + 12 -0.512207 1 Sb pz 10 0.440290 1 Sb px + 14 -0.266741 1 Sb py 11 0.157946 1 Sb py + 9 -0.150051 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.411297D+00 + MO Center= -1.4D-15, -1.4D-15, 1.3D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.007661 1 Sb dyy 33 -0.550808 1 Sb dzz + 32 -0.530107 1 Sb dyz 28 -0.456853 1 Sb dxx + 25 -0.370927 1 Sb dyy 27 0.202756 1 Sb dzz + 26 0.195136 1 Sb dyz 30 0.185351 1 Sb dxz + 29 0.181305 1 Sb dxy 22 0.168171 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.411297D+00 + MO Center= -3.1D-16, 2.1D-16, 6.5D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.903036 1 Sb dxx 33 -0.736778 1 Sb dzz + 29 0.665689 1 Sb dxy 32 -0.433626 1 Sb dyz + 22 -0.332414 1 Sb dxx 27 0.271213 1 Sb dzz + 23 -0.245044 1 Sb dxy 31 -0.166258 1 Sb dyy + 26 0.159620 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.411297D+00 + MO Center= -6.3D-17, -9.8D-17, 7.5D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.571890 1 Sb dxy 30 -0.735344 1 Sb dxz + 23 -0.578623 1 Sb dxy 28 -0.292706 1 Sb dxx + 33 0.280033 1 Sb dzz 24 0.270685 1 Sb dxz + 32 0.251255 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.411297D+00 + MO Center= -4.0D-16, 3.4D-16, 2.9D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.457835 1 Sb dxz 32 -0.697159 1 Sb dyz + 29 0.618160 1 Sb dxy 24 -0.536639 1 Sb dxz + 33 0.364891 1 Sb dzz 26 0.256629 1 Sb dyz + 31 -0.233282 1 Sb dyy 23 -0.227549 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.411297D+00 + MO Center= 9.1D-17, 1.5D-16, 2.2D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.544346 1 Sb dyz 30 0.838284 1 Sb dxz + 26 -0.568484 1 Sb dyz 24 -0.308578 1 Sb dxz + 33 -0.276781 1 Sb dzz 29 0.272465 1 Sb dxy + 31 0.191832 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-4.212263D-01 + MO Center= 9.9D-15, -5.9D-15, -1.0D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.714048 1 Sb s 5 0.561539 1 Sb s + 4 0.550773 1 Sb s 3 0.226779 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.100788D-01 + MO Center= 6.2D-15, 3.9D-14, -1.8D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.577374 1 Sb py 20 -0.422782 1 Sb py + 14 -0.317637 1 Sb py 16 -0.245965 1 Sb px + 18 -0.214348 1 Sb pz 19 0.180108 1 Sb px + 21 0.156956 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.100788D-01 + MO Center= 5.4D-15, -1.0D-14, -4.5D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.614118 1 Sb px 19 -0.449688 1 Sb px + 13 -0.337852 1 Sb px 17 0.212496 1 Sb py + 20 -0.155600 1 Sb py 10 0.153588 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.100788D-01 + MO Center= 7.0D-15, -2.8D-15, -4.5D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.613475 1 Sb pz 21 -0.449217 1 Sb pz + 15 -0.337497 1 Sb pz 17 0.247566 1 Sb py + 20 -0.181280 1 Sb py 12 0.153427 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 7.292179D-02 + MO Center= -1.6D-13, 1.5D-13, -2.6D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.135516 1 Sb s 5 -1.910313 1 Sb s + 34 -1.305893 1 Sb dxx 37 -1.305893 1 Sb dyy + 39 -1.305893 1 Sb dzz 28 -0.517787 1 Sb dxx + 31 -0.517787 1 Sb dyy 33 -0.517787 1 Sb dzz + 4 -0.447815 1 Sb s 3 -0.354555 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.664671D-01 + MO Center= 2.9D-16, 1.9D-15, 3.0D-14, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.333210 1 Sb pz 21 1.279410 1 Sb pz + 15 -0.474521 1 Sb pz 12 0.206707 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.664671D-01 + MO Center= 1.6D-14, -1.7D-13, 7.7D-15, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.326887 1 Sb py 20 1.273343 1 Sb py + 14 -0.472271 1 Sb py 11 0.205727 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.664671D-01 + MO Center= 1.4D-13, 1.5D-14, -4.7D-15, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.327955 1 Sb px 19 1.274368 1 Sb px + 13 -0.472651 1 Sb px 10 0.205892 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.991579D-01 + MO Center= -6.4D-15, 5.5D-15, 8.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.489189 1 Sb dxz 35 0.793156 1 Sb dxy + 38 -0.645119 1 Sb dyz 30 -0.466622 1 Sb dxz + 29 -0.248527 1 Sb dxy 32 0.202141 1 Sb dyz + 24 0.156341 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.991579D-01 + MO Center= -2.2D-15, -1.5D-15, 2.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.253463 1 Sb dxy 36 -1.018214 1 Sb dxz + 38 -0.809342 1 Sb dyz 29 -0.392759 1 Sb dxy + 30 0.319047 1 Sb dxz 32 0.253599 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 2.991579D-01 + MO Center= 5.5D-15, -2.0D-15, 7.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.480455 1 Sb dyz 35 1.030872 1 Sb dxy + 32 -0.463885 1 Sb dyz 29 -0.323013 1 Sb dxy + 26 0.155424 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.991579D-01 + MO Center= -1.5D-14, -2.3D-16, 1.4D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.911840 1 Sb dxx 39 -0.894270 1 Sb dzz + 28 -0.285716 1 Sb dxx 33 0.280210 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 2.991579D-01 + MO Center= -1.1D-14, -1.4D-14, -2.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.042758 1 Sb dyy 39 -0.536596 1 Sb dzz + 34 -0.506162 1 Sb dxx 31 -0.326737 1 Sb dyy + 33 0.168137 1 Sb dzz 28 0.158601 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.939760D-01 + MO Center= 5.0D-15, -3.7D-15, -8.0D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.646975 1 Sb s 34 -2.571737 1 Sb dxx + 37 -2.571737 1 Sb dyy 39 -2.571737 1 Sb dzz + 28 -1.021211 1 Sb dxx 31 -1.021211 1 Sb dyy + 33 -1.021211 1 Sb dzz 5 0.795619 1 Sb s + 4 -0.489924 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 5 6 7 9 8 12 + overlap 1.000 1.000 0.856 0.698 0.706 1.000 0.963 0.960 0.966 0.916 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 14 14 13 15 16 17 18 21 19 + overlap 0.704 0.653 0.702 0.869 1.000 0.842 0.828 0.932 0.745 0.637 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 23 19 24 25 26 27 28 29 30 + overlap 0.797 0.968 0.695 0.999 0.865 0.753 0.762 0.998 0.915 0.831 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 34 33 36 35 37 38 39 + overlap 0.897 0.809 0.670 0.740 0.843 0.843 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7530 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.53E-4 2.55E-4 2.56E-4 5.12E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 5 5 5 1.0 1.1 1.1 1.1 1.1 1.1 0.21 0.0 0.0 0.0 +dft:xcrho 45 51 65 0.14 0.14 0.15 0.14 0.14 0.15 2.31E-3 0.0 0.0 0.0 +dft:tabcd 45 51 65 0.19 0.20 0.21 0.20 0.20 0.21 3.23E-3 0.0 0.0 0.0 +dft:ebf 45 51 65 5.00E-2 5.57E-2 6.00E-2 5.08E-2 5.31E-2 5.49E-2 8.44E-4 0.0 0.0 0.0 +dft:excf 45 51 65 0.13 0.14 0.14 0.13 0.14 0.14 2.21E-3 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.75E-3 3.00E-3 2.83E-3 2.83E-3 2.83E-3 2.58E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.10E-5 4.29E-5 4.63E-5 9.25E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 0.0 5.00E-4 1.00E-3 1.61E-3 1.61E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 5.10E-3 5.10E-3 5.10E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.0 1.1 1.1 1.1 1.1 1.1 0.21 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.50E-3 4.00E-3 4.73E-3 4.83E-3 4.86E-3 6.39E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.25E-3 1.30E-2 1.29E-2 1.30E-2 1.30E-2 1.30E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.2 1.2 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.30D+02 + with a timing overhead of 9.90D-05s + + + Task times cpu: 1.3s wall: 1.3s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F T 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F T T F 0.000000 1.000000 + 40 F F F F F 0.000000 0.000000 + 41 T T F F F 1.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.000 + Becke 1997-D Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 120.2 + Time prior to 1st pass: 120.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6318.8243135372 -6.32D+03 2.60D-02 1.52D+00 120.4 + 1.60D-02 1.52D+00 + d= 0,ls=0.0,diis 2 -6318.8523194405 -2.80D-02 9.30D-03 7.70D-03 120.6 + 1.02D-02 6.74D-03 + d= 0,ls=0.0,diis 3 -6318.8552057890 -2.89D-03 3.48D-03 2.99D-03 120.8 + 3.09D-03 3.68D-03 + d= 0,ls=0.0,diis 4 -6318.8573265187 -2.12D-03 6.22D-05 5.04D-07 121.0 + 7.37D-04 3.42D-06 + d= 0,ls=0.0,diis 5 -6318.8573288011 -2.28D-06 1.03D-05 2.15D-08 121.2 + 5.71D-05 2.59D-07 + d= 0,ls=0.0,diis 6 -6318.8573288889 -8.78D-08 2.35D-06 3.96D-10 121.4 + 8.57D-06 3.49D-09 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + + + Total DFT energy = -6318.857328888901 + One electron energy = -8694.390567696690 + Coulomb energy = 2545.361038158780 + Exchange-Corr. energy = -169.827799350991 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000045230 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.946227D+01 + MO Center= 2.3D-16, 5.6D-17, 2.3D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.132927 1 Sb dxy 24 0.830428 1 Sb dxz + 27 0.512328 1 Sb dzz 26 0.447231 1 Sb dyz + 22 -0.269286 1 Sb dxx 25 -0.243042 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.114997D+00 + MO Center= -5.0D-17, -5.3D-16, 8.8D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.230333 1 Sb s 3 0.695318 1 Sb s + 2 -0.266492 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.705815D+00 + MO Center= 5.3D-17, -4.0D-16, -1.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.928827 1 Sb pz 14 0.617867 1 Sb py + 12 -0.549412 1 Sb pz 11 -0.365475 1 Sb py + 13 -0.361451 1 Sb px 10 0.213802 1 Sb px + 9 -0.160756 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.705815D+00 + MO Center= 2.1D-16, 7.2D-16, -1.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.993106 1 Sb py 15 -0.609708 1 Sb pz + 11 -0.587434 1 Sb py 12 0.360649 1 Sb pz + 8 -0.171881 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.705815D+00 + MO Center= -3.1D-16, -3.4D-16, 1.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.107862 1 Sb px 10 -0.655313 1 Sb px + 15 0.375049 1 Sb pz 12 -0.221846 1 Sb pz + 7 -0.191742 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.335618D+00 + MO Center= 3.6D-16, -5.4D-17, 3.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.995466 1 Sb dyy 33 -0.569776 1 Sb dzz + 29 -0.454885 1 Sb dxy 28 -0.425690 1 Sb dxx + 30 0.409364 1 Sb dxz 25 -0.365615 1 Sb dyy + 27 0.209267 1 Sb dzz 23 0.167070 1 Sb dxy + 22 0.156347 1 Sb dxx 24 -0.150351 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.335618D+00 + MO Center= -2.2D-16, 2.4D-16, -1.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.129750 1 Sb dxy 28 -0.685651 1 Sb dxx + 32 -0.620028 1 Sb dyz 30 -0.562459 1 Sb dxz + 23 -0.414935 1 Sb dxy 33 0.356714 1 Sb dzz + 31 0.328938 1 Sb dyy 22 0.251826 1 Sb dxx + 26 0.227724 1 Sb dyz 24 0.206580 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.335618D+00 + MO Center= -4.2D-16, -1.8D-16, 1.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.972152 1 Sb dxy 33 -0.740009 1 Sb dzz + 28 0.658514 1 Sb dxx 32 -0.647932 1 Sb dyz + 23 -0.357052 1 Sb dxy 27 0.271791 1 Sb dzz + 22 -0.241859 1 Sb dxx 26 0.237972 1 Sb dyz + 30 0.218102 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.335618D+00 + MO Center= 2.2D-17, -6.1D-17, -1.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.330984 1 Sb dyz 30 -1.072913 1 Sb dxz + 26 -0.488844 1 Sb dyz 29 0.474921 1 Sb dxy + 24 0.394059 1 Sb dxz 33 -0.282784 1 Sb dzz + 23 -0.174429 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.335618D+00 + MO Center= 5.0D-17, 3.6D-16, 6.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.305988 1 Sb dxz 32 0.890138 1 Sb dyz + 29 0.856954 1 Sb dxy 24 -0.479663 1 Sb dxz + 26 -0.326930 1 Sb dyz 23 -0.314742 1 Sb dxy + 33 0.223491 1 Sb dzz 28 -0.150759 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-4.646129D-01 + MO Center= -3.7D-15, -1.0D-14, 8.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.697697 1 Sb s 4 0.551145 1 Sb s + 6 0.317366 1 Sb s 3 0.245120 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.014776D-01 + MO Center= 6.5D-16, 4.0D-15, 2.1D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.934655 1 Sb py 14 -0.456558 1 Sb py + 11 0.205395 1 Sb py 20 -0.197629 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-2.014776D-01 + MO Center= 2.5D-15, -5.3D-15, -5.1D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.771027 1 Sb px 18 -0.529605 1 Sb pz + 13 -0.376629 1 Sb px 15 0.258700 1 Sb pz + 10 0.169437 1 Sb px 19 -0.163030 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.014776D-01 + MO Center= -5.3D-14, -2.1D-15, 2.7D-14, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.770158 1 Sb pz 16 0.529852 1 Sb px + 15 -0.376205 1 Sb pz 13 -0.258821 1 Sb px + 12 0.169246 1 Sb pz 21 -0.162846 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.025880D-01 + MO Center= -2.3D-13, 2.7D-13, 4.6D-13, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.715482 1 Sb s 5 -1.912446 1 Sb s + 34 -1.104008 1 Sb dxx 37 -1.104008 1 Sb dyy + 39 -1.104008 1 Sb dzz 28 -0.449763 1 Sb dxx + 31 -0.449763 1 Sb dyy 33 -0.449763 1 Sb dzz + 4 -0.396249 1 Sb s 3 -0.340223 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.254735D-01 + MO Center= 4.4D-14, -2.9D-13, -2.6D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.343429 1 Sb py 17 1.150161 1 Sb py + 14 -0.380370 1 Sb py 19 -0.166713 1 Sb px + 11 0.164004 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.254735D-01 + MO Center= 1.5D-13, 4.7D-14, -4.6D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.286113 1 Sb pz 18 1.101091 1 Sb pz + 19 -0.410499 1 Sb px 15 -0.364142 1 Sb pz + 16 -0.351444 1 Sb px 12 0.157007 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.254735D-01 + MO Center= 2.9D-14, 7.6D-15, 1.6D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.281778 1 Sb px 16 1.097379 1 Sb px + 21 0.422503 1 Sb pz 13 -0.362914 1 Sb px + 18 0.361721 1 Sb pz 10 0.156477 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 1.888233D-01 + MO Center= 1.8D-14, -1.4D-14, -2.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.031525 1 Sb dzz 37 -0.531258 1 Sb dyy + 34 -0.500266 1 Sb dxx 33 -0.330767 1 Sb dzz + 35 -0.202932 1 Sb dxy 31 0.170352 1 Sb dyy + 38 0.167397 1 Sb dyz 28 0.160415 1 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 1.888233D-01 + MO Center= 3.8D-14, -9.5D-15, -2.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.906908 1 Sb dxx 37 -0.870972 1 Sb dyy + 35 -0.308423 1 Sb dxy 28 -0.290808 1 Sb dxx + 31 0.279284 1 Sb dyy + + Vector 34 Occ=0.000000D+00 E= 1.888233D-01 + MO Center= -6.0D-15, 1.2D-14, -3.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.613629 1 Sb dxy 36 -0.724069 1 Sb dxz + 29 -0.517424 1 Sb dxy 30 0.232179 1 Sb dxz + 37 -0.197982 1 Sb dyy 23 0.173414 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 1.888233D-01 + MO Center= 8.9D-15, 2.8D-15, 4.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.652219 1 Sb dxz 35 0.704174 1 Sb dxy + 30 -0.529798 1 Sb dxz 29 -0.225799 1 Sb dxy + 24 0.177561 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 1.888233D-01 + MO Center= -3.3D-16, -5.7D-15, 1.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.787216 1 Sb dyz 32 -0.573086 1 Sb dyz + 26 0.192069 1 Sb dyz 35 -0.162412 1 Sb dxy + + Vector 37 Occ=0.000000D+00 E= 6.969326D-01 + MO Center= 1.9D-15, -3.7D-15, -2.4D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.009272 1 Sb s 34 -2.646136 1 Sb dxx + 37 -2.646136 1 Sb dyy 39 -2.646136 1 Sb dzz + 28 -1.001007 1 Sb dxx 31 -1.001007 1 Sb dyy + 33 -1.001007 1 Sb dzz 5 0.603115 1 Sb s + 4 -0.415734 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.945964D+01 + MO Center= -2.1D-16, -4.4D-17, -1.4D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.889615 1 Sb dxx 27 -0.741516 1 Sb dzz + 26 -0.426542 1 Sb dyz 23 0.185622 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.111157D+00 + MO Center= -5.3D-17, -3.8D-16, 1.2D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.217491 1 Sb s 3 0.694206 1 Sb s + 2 -0.266363 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.702012D+00 + MO Center= 2.7D-16, -1.0D-15, -8.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.006106 1 Sb pz 12 -0.594918 1 Sb pz + 14 0.484164 1 Sb py 13 -0.362523 1 Sb px + 11 -0.286290 1 Sb py 10 0.214362 1 Sb px + 9 -0.174056 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.702012D+00 + MO Center= 1.7D-16, -3.2D-17, -3.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.983060 1 Sb py 11 -0.581290 1 Sb py + 15 -0.575381 1 Sb pz 12 0.340227 1 Sb pz + 13 -0.283932 1 Sb px 8 -0.170069 1 Sb py + 10 0.167891 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.702012D+00 + MO Center= -1.1D-15, -1.5D-16, 2.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.079836 1 Sb px 10 -0.638515 1 Sb px + 14 0.421029 1 Sb py 11 -0.248958 1 Sb py + 7 -0.186811 1 Sb px 15 0.186479 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.325714D+00 + MO Center= -9.9D-18, 1.5D-17, -2.3D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.972094 1 Sb dyy 28 -0.566823 1 Sb dxx + 29 -0.540453 1 Sb dxy 32 -0.448364 1 Sb dyz + 33 -0.405272 1 Sb dzz 25 -0.356875 1 Sb dyy + 30 -0.238106 1 Sb dxz 22 0.208092 1 Sb dxx + 23 0.198411 1 Sb dxy 26 0.164603 1 Sb dyz + + Vector 20 Occ=1.000000D+00 E=-1.325714D+00 + MO Center= -5.5D-16, 2.7D-16, -3.9D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.592182 1 Sb dxz 32 -0.865338 1 Sb dyz + 24 -0.584521 1 Sb dxz 26 0.317683 1 Sb dyz + 28 0.171377 1 Sb dxx 33 -0.165656 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.325714D+00 + MO Center= 7.2D-17, 9.5D-18, 3.7D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.792153 1 Sb dxx 30 -0.729935 1 Sb dxz + 32 -0.724642 1 Sb dyz 33 -0.594202 1 Sb dzz + 29 -0.559793 1 Sb dxy 22 -0.290815 1 Sb dxx + 24 0.267973 1 Sb dxz 26 0.266030 1 Sb dyz + 27 0.218143 1 Sb dzz 23 0.205511 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.325714D+00 + MO Center= -1.2D-17, 2.3D-16, -1.0D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.374022 1 Sb dyz 33 -0.622117 1 Sb dzz + 30 0.520012 1 Sb dxz 26 -0.504430 1 Sb dyz + 28 0.365884 1 Sb dxx 29 -0.281700 1 Sb dxy + 31 0.256232 1 Sb dyy 27 0.228391 1 Sb dzz + 24 -0.190906 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.325714D+00 + MO Center= 1.7D-15, -7.8D-17, -7.2D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.647038 1 Sb dxy 23 -0.604660 1 Sb dxy + 33 -0.452930 1 Sb dzz 31 0.295124 1 Sb dyy + 32 -0.218931 1 Sb dyz 27 0.166279 1 Sb dzz + 28 0.157806 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-3.907231D-01 + MO Center= -5.5D-15, -1.5D-14, 1.3D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.753853 1 Sb s 4 0.648224 1 Sb s + 5 0.458919 1 Sb s 3 0.223542 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.553421D-01 + MO Center= -1.2D-14, -1.7D-14, 1.1D-14, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.633964 1 Sb py 20 -0.398986 1 Sb py + 14 -0.338190 1 Sb py 16 0.309718 1 Sb px + 19 -0.194921 1 Sb px 13 -0.165220 1 Sb px + 11 0.153063 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-1.553421D-01 + MO Center= -1.4D-15, -7.4D-15, -1.0D-14, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.705247 1 Sb pz 21 -0.443848 1 Sb pz + 15 -0.376216 1 Sb pz 12 0.170273 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-1.553421D-01 + MO Center= 2.9D-15, -6.3D-15, 6.0D-15, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.633617 1 Sb px 19 -0.398768 1 Sb px + 13 -0.338005 1 Sb px 17 -0.310083 1 Sb py + 20 0.195151 1 Sb py 14 0.165415 1 Sb py + 10 0.152979 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 4.313426D-02 + MO Center= 2.9D-14, 1.4D-13, -9.2D-14, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.768001 1 Sb s 5 -1.969103 1 Sb s + 34 -1.146865 1 Sb dxx 37 -1.146865 1 Sb dyy + 39 -1.146865 1 Sb dzz 28 -0.453571 1 Sb dxx + 31 -0.453571 1 Sb dyy 33 -0.453571 1 Sb dzz + 4 -0.426280 1 Sb s 3 -0.358949 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.463826D-01 + MO Center= 1.6D-14, -9.7D-14, 1.2D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.956926 1 Sb pz 21 -0.944600 1 Sb pz + 17 0.887330 1 Sb py 20 0.875901 1 Sb py + 15 0.335122 1 Sb pz 14 -0.310749 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.463826D-01 + MO Center= 5.1D-16, -2.7D-14, -2.9D-14, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.966773 1 Sb py 20 0.954320 1 Sb py + 18 0.887148 1 Sb pz 21 0.875720 1 Sb pz + 14 -0.338571 1 Sb py 15 -0.310685 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.463826D-01 + MO Center= -4.8D-14, -1.6D-15, 1.3D-15, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.303643 1 Sb px 19 1.286850 1 Sb px + 13 -0.456545 1 Sb px 10 0.198142 1 Sb px + 18 -0.150067 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.311242D-01 + MO Center= 1.7D-14, 1.7D-14, -5.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.038213 1 Sb dzz 34 -0.571450 1 Sb dxx + 37 -0.466762 1 Sb dyy 33 -0.321485 1 Sb dzz + 28 0.176951 1 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.311242D-01 + MO Center= -4.7D-16, 7.8D-15, -8.0D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.932056 1 Sb dyy 34 0.867110 1 Sb dxx + 31 0.288614 1 Sb dyy 28 -0.268503 1 Sb dxx + + Vector 34 Occ=0.000000D+00 E= 2.311242D-01 + MO Center= -4.7D-15, 3.0D-15, -3.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.465967 1 Sb dxy 38 1.044373 1 Sb dyz + 29 -0.453941 1 Sb dxy 32 -0.323393 1 Sb dyz + 23 0.151615 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.311242D-01 + MO Center= 5.9D-15, 8.6D-15, -9.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.453736 1 Sb dyz 35 -1.045879 1 Sb dxy + 32 -0.450153 1 Sb dyz 29 0.323859 1 Sb dxy + 36 0.203748 1 Sb dxz 26 0.150350 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 2.311242D-01 + MO Center= 6.4D-17, 3.0D-17, -9.0D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.788842 1 Sb dxz 30 -0.553920 1 Sb dxz + 38 -0.233016 1 Sb dyz 24 0.185007 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 7.329896D-01 + MO Center= -1.4D-15, -6.1D-15, 3.0D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.910822 1 Sb s 34 -2.622336 1 Sb dxx + 37 -2.622336 1 Sb dyy 39 -2.622336 1 Sb dzz + 28 -0.986017 1 Sb dxx 31 -0.986017 1 Sb dyy + 33 -0.986017 1 Sb dzz 5 0.629213 1 Sb s + 4 -0.401352 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 7 8 14 + overlap 1.000 1.000 0.979 0.844 0.828 1.000 0.751 0.822 0.880 0.706 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 11 12 10 15 16 17 18 19 22 + overlap 0.555 0.798 0.797 0.594 1.000 0.991 0.937 0.946 0.872 0.659 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 23 20 21 24 25 27 26 28 30 29 + overlap 0.777 0.815 0.751 0.996 0.880 0.752 0.830 0.996 0.751 0.709 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 36 35 37 38 39 + overlap 0.891 0.993 0.969 0.733 0.898 0.849 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7591 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.07E-4 3.11E-4 3.12E-4 5.21E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.20 0.0 0.0 0.0 +dft:xcrho 60 63 66 0.16 0.17 0.19 0.16 0.17 0.18 2.76E-3 0.0 0.0 0.0 +dft:tabcd 60 63 66 0.25 0.25 0.26 0.24 0.25 0.26 3.96E-3 0.0 0.0 0.0 +dft:ebf 60 63 66 5.90E-2 6.17E-2 6.50E-2 6.28E-2 6.38E-2 6.58E-2 9.98E-4 0.0 0.0 0.0 +dft:excf 60 63 66 0.11 0.11 0.12 0.11 0.11 0.12 1.82E-3 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.25E-3 3.00E-3 3.30E-3 3.30E-3 3.30E-3 2.54E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.77E-5 5.13E-5 5.53E-5 9.22E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.75E-3 4.00E-3 1.99E-3 1.99E-3 2.00E-3 1.66E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 6.18E-3 6.18E-3 6.18E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.20 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.75E-3 4.00E-3 5.67E-3 5.77E-3 5.81E-3 6.39E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 8.00E-3 1.07E-2 1.20E-2 1.29E-2 1.29E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.5 1.5 1.5 1.5 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 1.4s wall: 1.5s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F T 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F T T F 0.000000 1.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 T T F F F 1.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.000 + Becke 1997GGA-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 121.6 + Time prior to 1st pass: 121.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6320.0393468690 -6.32D+03 2.80D-02 1.71D+00 121.8 + 1.73D-02 1.71D+00 + d= 0,ls=0.0,diis 2 -6320.0722232183 -3.29D-02 9.59D-03 9.37D-03 122.0 + 1.10D-02 8.51D-03 + d= 0,ls=0.0,diis 3 -6320.0757515467 -3.53D-03 3.62D-03 3.19D-03 122.3 + 3.22D-03 3.85D-03 + d= 0,ls=0.0,diis 4 -6320.0779282686 -2.18D-03 4.75D-05 1.17D-07 122.5 + 7.06D-04 2.75D-06 + d= 0,ls=0.0,diis 5 -6320.0779301570 -1.89D-06 1.09D-05 2.86D-08 122.7 + 3.88D-05 1.34D-07 + d= 0,ls=0.0,diis 6 -6320.0779302157 -5.87D-08 1.43D-06 1.38D-10 122.9 + 5.60D-06 2.07D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6320.077930215703 + One electron energy = -8695.333318255523 + Coulomb energy = 2546.337113789822 + Exchange-Corr. energy = -171.081725750001 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000038167 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.951313D+01 + MO Center= -3.1D-16, -9.7D-17, 2.1D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.364709 1 Sb dxz 23 0.763705 1 Sb dxy + 26 0.652736 1 Sb dyz 27 -0.173421 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.132937D+00 + MO Center= -2.6D-16, -8.0D-17, 5.3D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.235071 1 Sb s 3 0.695103 1 Sb s + 2 -0.266579 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.723167D+00 + MO Center= -7.8D-17, 2.4D-16, -2.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.929566 1 Sb pz 13 -0.673630 1 Sb px + 12 -0.549393 1 Sb pz 10 0.398129 1 Sb px + 14 -0.242583 1 Sb py 9 -0.160685 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.723167D+00 + MO Center= -4.3D-16, 4.4D-17, 5.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.801603 1 Sb px 14 -0.767671 1 Sb py + 10 -0.473764 1 Sb px 11 0.453710 1 Sb py + 15 0.380565 1 Sb pz 12 -0.224922 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.723167D+00 + MO Center= -5.0D-16, -6.2D-16, -2.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.853552 1 Sb py 15 0.606460 1 Sb pz + 13 0.529501 1 Sb px 11 -0.504467 1 Sb py + 12 -0.358431 1 Sb pz 10 -0.312946 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.349749D+00 + MO Center= 2.4D-17, -6.2D-19, 1.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.983065 1 Sb dxx 31 -0.840165 1 Sb dyy + 22 -0.360533 1 Sb dxx 25 0.308125 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.349749D+00 + MO Center= -4.3D-18, 3.0D-17, 1.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.771330 1 Sb dyz 26 -0.649624 1 Sb dyz + 30 0.363055 1 Sb dxz 33 0.191217 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.349749D+00 + MO Center= -2.1D-16, -3.7D-17, -1.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.394778 1 Sb dxy 33 0.586226 1 Sb dzz + 30 0.567380 1 Sb dxz 23 -0.511526 1 Sb dxy + 31 -0.369878 1 Sb dyy 32 -0.265889 1 Sb dyz + 28 -0.216348 1 Sb dxx 27 -0.214995 1 Sb dzz + 24 -0.208083 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.349749D+00 + MO Center= -1.0D-16, 6.2D-17, -6.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.075424 1 Sb dxy 33 -0.838106 1 Sb dzz + 31 0.500246 1 Sb dyy 23 -0.394405 1 Sb dxy + 28 0.337859 1 Sb dxx 27 0.307370 1 Sb dzz + 32 0.290507 1 Sb dyz 25 -0.183462 1 Sb dyy + + Vector 23 Occ=1.000000D+00 E=-1.349749D+00 + MO Center= 2.5D-16, -1.3D-16, 2.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.708731 1 Sb dxz 24 -0.626667 1 Sb dxz + 29 -0.533570 1 Sb dxy 32 -0.309679 1 Sb dyz + 23 0.195684 1 Sb dxy 33 -0.166713 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.680316D-01 + MO Center= -8.5D-15, -3.3D-16, 7.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.702035 1 Sb s 4 0.556074 1 Sb s + 6 0.285116 1 Sb s 3 0.245903 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.041212D-01 + MO Center= -1.4D-16, 5.7D-15, -4.8D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.910924 1 Sb pz 15 -0.441837 1 Sb pz + 16 0.259567 1 Sb px 12 0.198437 1 Sb pz + 21 -0.174291 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.041212D-01 + MO Center= -1.9D-15, -1.4D-15, 7.8D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.845733 1 Sb px 13 -0.410217 1 Sb px + 17 -0.373917 1 Sb py 18 -0.214815 1 Sb pz + 10 0.184236 1 Sb px 14 0.181366 1 Sb py + 19 -0.161818 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.041212D-01 + MO Center= -2.7D-15, 7.1D-15, -1.8D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.870255 1 Sb py 14 -0.422111 1 Sb py + 16 0.344361 1 Sb px 11 0.189577 1 Sb py + 13 -0.167030 1 Sb px 20 -0.166510 1 Sb py + 18 -0.159047 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.111328D-01 + MO Center= -1.1D-12, 2.4D-12, 5.6D-13, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.683882 1 Sb s 5 -1.908984 1 Sb s + 34 -1.089932 1 Sb dxx 37 -1.089932 1 Sb dyy + 39 -1.089932 1 Sb dzz 28 -0.448922 1 Sb dxx + 31 -0.448922 1 Sb dyy 33 -0.448922 1 Sb dzz + 4 -0.400404 1 Sb s 3 -0.339673 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.283642D-01 + MO Center= 1.6D-12, -1.9D-12, -5.3D-13, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.029512 1 Sb py 17 0.871419 1 Sb py + 19 -0.840115 1 Sb px 16 -0.711106 1 Sb px + 14 -0.286302 1 Sb py 21 0.282319 1 Sb pz + 18 0.238966 1 Sb pz 13 0.233632 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.283642D-01 + MO Center= 1.9D-15, -3.4D-15, 2.1D-14, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.325741 1 Sb pz 18 1.122159 1 Sb pz + 15 -0.368682 1 Sb pz 20 -0.276396 1 Sb py + 17 -0.233952 1 Sb py 12 0.158668 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.283642D-01 + MO Center= -5.3D-13, -4.0D-13, -3.8D-14, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.062163 1 Sb px 16 0.899056 1 Sb px + 20 0.842083 1 Sb py 17 0.712771 1 Sb py + 13 -0.295382 1 Sb px 14 -0.234179 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.850781D-01 + MO Center= -6.4D-15, 4.5D-15, -3.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.206979 1 Sb dxy 38 0.876557 1 Sb dyz + 39 0.578545 1 Sb dzz 29 -0.384552 1 Sb dxy + 34 -0.321144 1 Sb dxx 32 -0.279277 1 Sb dyz + 37 -0.257401 1 Sb dyy 33 -0.184328 1 Sb dzz + 36 0.170873 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 1.850781D-01 + MO Center= -1.6D-14, -5.4D-14, -8.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.999818 1 Sb dyy 34 -0.571585 1 Sb dxx + 38 0.446736 1 Sb dyz 39 -0.428232 1 Sb dzz + 31 -0.318549 1 Sb dyy 35 0.199934 1 Sb dxy + 28 0.182111 1 Sb dxx + + Vector 34 Occ=0.000000D+00 E= 1.850781D-01 + MO Center= 7.8D-15, -4.2D-15, 5.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.948064 1 Sb dxy 34 0.769265 1 Sb dxx + 39 -0.745888 1 Sb dzz 29 -0.302060 1 Sb dxy + 28 -0.245093 1 Sb dxx 33 0.237645 1 Sb dzz + 38 0.196638 1 Sb dyz 36 0.166534 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 1.850781D-01 + MO Center= 2.0D-15, -3.0D-16, 2.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.786649 1 Sb dxz 30 -0.569239 1 Sb dxz + 38 -0.200199 1 Sb dyz 24 0.190424 1 Sb dxz + 35 -0.159238 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 1.850781D-01 + MO Center= 8.2D-15, -1.5D-14, -9.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.488584 1 Sb dyz 35 -0.917388 1 Sb dxy + 32 -0.474273 1 Sb dyz 29 0.292286 1 Sb dxy + 34 0.254168 1 Sb dxx 26 0.158656 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 6.943059D-01 + MO Center= 3.6D-15, -7.5D-15, -1.3D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.034865 1 Sb s 34 -2.650695 1 Sb dxx + 37 -2.650695 1 Sb dyy 39 -2.650695 1 Sb dzz + 28 -0.998536 1 Sb dxx 31 -0.998536 1 Sb dyy + 33 -0.998536 1 Sb dzz 5 0.588999 1 Sb s + 4 -0.408604 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.951047D+01 + MO Center= -4.1D-16, 1.1D-16, -2.8D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.896498 1 Sb dxx 27 -0.565082 1 Sb dzz + 26 0.532736 1 Sb dyz 24 -0.406290 1 Sb dxz + 25 -0.331417 1 Sb dyy 23 0.219502 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.129827D+00 + MO Center= -1.6D-16, 2.8D-16, 5.4D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.219803 1 Sb s 3 0.693776 1 Sb s + 2 -0.266404 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.720246D+00 + MO Center= -1.6D-16, -3.7D-16, 1.7D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.061960 1 Sb py 11 -0.627413 1 Sb py + 15 -0.482526 1 Sb pz 12 0.285080 1 Sb pz + 8 -0.183488 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.720246D+00 + MO Center= -2.0D-16, 1.7D-16, 2.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.150379 1 Sb px 10 -0.679651 1 Sb px + 15 0.233485 1 Sb pz 7 -0.198765 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.720246D+00 + MO Center= -9.8D-17, -2.7D-16, 1.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.045225 1 Sb pz 12 -0.617526 1 Sb pz + 14 0.500129 1 Sb py 11 -0.295479 1 Sb py + 13 -0.192921 1 Sb px 9 -0.180596 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.340396D+00 + MO Center= -1.6D-15, -3.1D-16, -1.2D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.994034 1 Sb dxx 31 -0.532628 1 Sb dyy + 30 0.459966 1 Sb dxz 33 -0.461407 1 Sb dzz + 29 0.418546 1 Sb dxy 22 -0.364385 1 Sb dxx + 32 0.247034 1 Sb dyz 25 0.195246 1 Sb dyy + 24 -0.168611 1 Sb dxz 27 0.169139 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.340396D+00 + MO Center= -1.5D-16, 3.9D-16, -2.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.741287 1 Sb dxy 23 -0.638306 1 Sb dxy + 30 -0.356745 1 Sb dxz 33 0.286317 1 Sb dzz + 28 -0.197316 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.340396D+00 + MO Center= -2.9D-16, -5.3D-16, -7.9D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.786771 1 Sb dyz 26 -0.654979 1 Sb dyz + 30 0.229620 1 Sb dxz 31 0.221591 1 Sb dyy + 28 -0.184638 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.340396D+00 + MO Center= -1.3D-15, 7.9D-16, 1.7D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.388777 1 Sb dxz 31 0.609566 1 Sb dyy + 24 -0.509086 1 Sb dxz 29 0.424244 1 Sb dxy + 32 -0.403143 1 Sb dyz 33 -0.393158 1 Sb dzz + 25 -0.223450 1 Sb dyy 28 -0.216408 1 Sb dxx + 23 -0.155516 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.340396D+00 + MO Center= 3.8D-16, 2.6D-16, 5.0D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.047329 1 Sb dxz 33 0.829603 1 Sb dzz + 31 -0.653274 1 Sb dyy 24 -0.383921 1 Sb dxz + 27 -0.304109 1 Sb dzz 25 0.239472 1 Sb dyy + 28 -0.176329 1 Sb dxx 29 -0.164780 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-3.846822D-01 + MO Center= -1.4D-14, -1.4D-16, 9.8D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.738066 1 Sb s 4 0.662767 1 Sb s + 5 0.459014 1 Sb s 3 0.225110 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.485977D-01 + MO Center= -5.8D-15, -4.9D-15, 6.0D-15, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.672394 1 Sb py 20 -0.422183 1 Sb py + 14 -0.357587 1 Sb py 16 0.214714 1 Sb px + 11 0.161612 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-1.485977D-01 + MO Center= 4.6D-15, -5.7D-15, -2.4D-15, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.672826 1 Sb px 19 -0.422455 1 Sb px + 13 -0.357817 1 Sb px 17 -0.215083 1 Sb py + 10 0.161716 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.485977D-01 + MO Center= -6.2D-15, -1.0D-15, -4.7D-15, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.705822 1 Sb pz 21 -0.443172 1 Sb pz + 15 -0.375364 1 Sb pz 12 0.169646 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 5.086902D-02 + MO Center= -1.0D-13, -2.0D-14, -2.6D-14, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.780274 1 Sb s 5 -1.958939 1 Sb s + 34 -1.152339 1 Sb dxx 37 -1.152339 1 Sb dyy + 39 -1.152339 1 Sb dzz 28 -0.463908 1 Sb dxx + 31 -0.463908 1 Sb dyy 33 -0.463908 1 Sb dzz + 4 -0.441216 1 Sb s 3 -0.359162 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.501111D-01 + MO Center= -8.0D-16, 8.6D-15, -3.2D-15, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.282830 1 Sb pz 21 1.266861 1 Sb pz + 15 -0.448212 1 Sb pz 16 -0.270086 1 Sb px + 19 -0.266724 1 Sb px 12 0.194264 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.501111D-01 + MO Center= 2.2D-14, -4.0D-14, 1.1D-15, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.065238 1 Sb py 20 1.051978 1 Sb py + 16 -0.736303 1 Sb px 19 -0.727137 1 Sb px + 14 -0.372187 1 Sb py 13 0.257259 1 Sb px + 18 -0.217820 1 Sb pz 21 -0.215108 1 Sb pz + 11 0.161313 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.501111D-01 + MO Center= 7.9D-14, 6.6D-14, 1.3D-14, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.053200 1 Sb px 19 1.040090 1 Sb px + 17 0.764113 1 Sb py 20 0.754601 1 Sb py + 13 -0.367981 1 Sb px 14 -0.266976 1 Sb py + 18 0.176694 1 Sb pz 21 0.174494 1 Sb pz + 10 0.159490 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.374344D-01 + MO Center= 1.5D-15, -4.9D-16, 3.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.814854 1 Sb dxy 34 0.786598 1 Sb dxx + 39 -0.755255 1 Sb dzz 36 -0.467911 1 Sb dxz + 29 -0.249773 1 Sb dxy 28 -0.241112 1 Sb dxx + 33 0.231505 1 Sb dzz + + Vector 33 Occ=0.000000D+00 E= 2.374344D-01 + MO Center= 1.5D-14, 3.2D-15, 7.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.022706 1 Sb dyy 34 -0.549219 1 Sb dxx + 39 -0.473487 1 Sb dzz 31 -0.313485 1 Sb dyy + 36 -0.255770 1 Sb dxz 38 0.204126 1 Sb dyz + 28 0.168349 1 Sb dxx + + Vector 34 Occ=0.000000D+00 E= 2.374344D-01 + MO Center= 2.8D-15, 1.6D-15, -7.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.564456 1 Sb dxz 30 -0.479545 1 Sb dxz + 35 -0.443488 1 Sb dxy 39 -0.434688 1 Sb dzz + 34 0.282763 1 Sb dxx 38 0.187266 1 Sb dyz + 24 0.159804 1 Sb dxz 37 0.151924 1 Sb dyy + + Vector 35 Occ=0.000000D+00 E= 2.374344D-01 + MO Center= 4.2D-15, -9.0D-16, 4.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.536517 1 Sb dxy 36 0.693511 1 Sb dxz + 29 -0.470981 1 Sb dxy 39 0.316665 1 Sb dzz + 34 -0.287854 1 Sb dxx 38 0.231246 1 Sb dyz + 30 -0.212579 1 Sb dxz 23 0.156950 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.374344D-01 + MO Center= 2.5D-16, -6.4D-15, -4.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.770022 1 Sb dyz 32 -0.542556 1 Sb dyz + 36 -0.224528 1 Sb dxz 26 0.180801 1 Sb dyz + 35 -0.170439 1 Sb dxy + + Vector 37 Occ=0.000000D+00 E= 7.367189D-01 + MO Center= -2.2D-15, -3.4D-16, 1.8D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.900653 1 Sb s 34 -2.617650 1 Sb dxx + 37 -2.617650 1 Sb dyy 39 -2.617650 1 Sb dzz + 28 -0.975142 1 Sb dxx 31 -0.975142 1 Sb dyy + 33 -0.975142 1 Sb dzz 5 0.621218 1 Sb s + 4 -0.383600 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 9 7 8 11 + overlap 1.000 1.000 0.671 0.849 0.735 1.000 0.835 0.706 0.699 0.587 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 13 14 10 15 18 17 18 19 21 + overlap 0.820 0.796 0.838 0.691 1.000 0.711 0.758 0.696 0.870 0.935 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 23 22 24 27 26 25 28 30 29 + overlap 0.798 0.644 0.748 0.996 0.933 0.948 0.957 0.995 0.909 0.908 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 35 33 32 34 36 37 38 39 + overlap 0.978 0.840 0.974 0.930 0.851 0.866 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7594 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 3.15E-4 3.17E-4 3.17E-4 5.28E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.20 0.0 0.0 0.0 +dft:xcrho 54 61 66 0.17 0.17 0.18 0.17 0.17 0.18 2.75E-3 0.0 0.0 0.0 +dft:tabcd 54 61 66 0.24 0.25 0.27 0.24 0.25 0.26 4.01E-3 0.0 0.0 0.0 +dft:ebf 54 61 66 5.90E-2 6.32E-2 6.70E-2 6.15E-2 6.36E-2 6.83E-2 1.04E-3 0.0 0.0 0.0 +dft:excf 54 61 66 0.11 0.11 0.12 0.11 0.11 0.12 1.86E-3 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 3.29E-3 3.30E-3 3.30E-3 2.54E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.97E-5 5.27E-5 8.78E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.00E-3 1.00E-3 1.92E-3 1.92E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 6.25E-3 7.00E-3 6.15E-3 6.16E-3 6.16E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.20 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.75E-3 6.00E-3 5.69E-3 5.80E-3 5.84E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.75E-3 1.30E-2 1.30E-2 1.30E-2 1.30E-2 1.30E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.5 1.5 1.5 1.5 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 7.88D-05s + + + Task times cpu: 1.4s wall: 1.5s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.219847 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F T 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F T T F 0.000000 1.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 T T F F F 1.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.220 + Becke 1998 Exchange Functional 1.000 + Becke 1998 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 123.1 + Time prior to 1st pass: 123.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.4341720201 -6.32D+03 1.83D-02 7.06D-01 123.3 + 8.11D-03 6.98D-01 + d= 0,ls=0.0,diis 2 -6315.4541090093 -1.99D-02 4.11D-03 2.63D-03 123.5 + 4.15D-03 2.33D-03 + d= 0,ls=0.0,diis 3 -6315.4554599950 -1.35D-03 1.50D-03 6.04D-04 123.7 + 9.17D-04 5.83D-04 + d= 0,ls=0.0,diis 4 -6315.4557726389 -3.13D-04 8.34D-05 3.36D-07 123.9 + 3.97D-04 1.50D-06 + d= 0,ls=0.0,diis 5 -6315.4557742514 -1.61D-06 9.18D-06 7.47D-09 124.1 + 1.10D-04 7.27D-08 + d= 0,ls=0.0,diis 6 -6315.4557743243 -7.29D-08 9.98D-07 3.31D-10 124.3 + 1.26D-06 2.34D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.455774324300 + One electron energy = -8692.732658722416 + Coulomb energy = 2543.645902265996 + Exchange-Corr. energy = -166.369017867881 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000058793 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.965726D+01 + MO Center= -1.9D-16, -1.9D-16, 1.1D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.293874 1 Sb dyz 23 0.825992 1 Sb dxy + 24 0.755898 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.302798D+00 + MO Center= -3.4D-16, 3.3D-17, 6.8D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.199696 1 Sb s 3 0.696709 1 Sb s + 2 -0.264796 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.848769D+00 + MO Center= -2.0D-15, 2.3D-16, 3.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.060629 1 Sb px 10 -0.628389 1 Sb px + 14 -0.454382 1 Sb py 11 0.269207 1 Sb py + 15 0.198223 1 Sb pz 7 -0.184096 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-3.848769D+00 + MO Center= -1.4D-17, -6.0D-16, -8.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.884997 1 Sb pz 14 0.750404 1 Sb py + 12 -0.524333 1 Sb pz 11 -0.444591 1 Sb py + 13 0.156081 1 Sb px 9 -0.153611 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.848769D+00 + MO Center= -4.7D-17, 6.5D-16, -4.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.775318 1 Sb py 15 -0.740389 1 Sb pz + 13 0.470525 1 Sb px 11 -0.459352 1 Sb py + 12 0.438657 1 Sb pz 10 -0.278772 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.400391D+00 + MO Center= 1.0D-15, -1.7D-15, -6.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.905571 1 Sb dxx 31 -0.834963 1 Sb dyy + 32 -0.454647 1 Sb dyz 22 -0.333577 1 Sb dxx + 25 0.307567 1 Sb dyy 30 -0.292935 1 Sb dxz + 29 -0.207284 1 Sb dxy 26 0.167474 1 Sb dyz + + Vector 20 Occ=1.000000D+00 E=-1.400391D+00 + MO Center= 9.8D-17, 4.5D-16, 4.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.701628 1 Sb dyz 26 -0.626813 1 Sb dyz + 29 0.461254 1 Sb dxy 31 -0.273831 1 Sb dyy + 28 0.205878 1 Sb dxx 23 -0.169908 1 Sb dxy + 30 -0.166230 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.400391D+00 + MO Center= -1.4D-17, -1.8D-16, -4.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.758867 1 Sb dxy 23 -0.647897 1 Sb dxy + 32 -0.485007 1 Sb dyz 26 0.178658 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.400391D+00 + MO Center= 1.1D-15, -1.2D-15, 3.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.025499 1 Sb dzz 31 -0.522494 1 Sb dyy + 28 -0.503005 1 Sb dxx 30 -0.404576 1 Sb dxz + 27 -0.377754 1 Sb dzz 32 -0.205074 1 Sb dyz + 25 0.192466 1 Sb dyy 22 0.185287 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.400391D+00 + MO Center= 6.0D-16, -5.6D-16, -3.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.760166 1 Sb dxz 24 -0.648376 1 Sb dxz + 31 -0.283697 1 Sb dyy 33 0.225758 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.175060D-01 + MO Center= -3.4D-15, 5.2D-15, 4.9D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.683203 1 Sb s 4 0.508010 1 Sb s + 6 0.374496 1 Sb s 3 0.239047 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.333055D-01 + MO Center= 2.3D-14, -2.8D-16, -1.8D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.583133 1 Sb px 17 0.542644 1 Sb py + 18 0.443093 1 Sb pz 13 -0.289202 1 Sb px + 14 -0.269122 1 Sb py 15 -0.219750 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.333055D-01 + MO Center= -3.4D-16, 1.5D-15, 1.1D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.729365 1 Sb py 18 -0.392701 1 Sb pz + 16 -0.380330 1 Sb px 14 -0.361725 1 Sb py + 15 0.194758 1 Sb pz 13 0.188623 1 Sb px + 20 -0.180562 1 Sb py 11 0.163265 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-2.333055D-01 + MO Center= 6.8D-16, 5.4D-16, -5.5D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.693031 1 Sb pz 16 -0.588339 1 Sb px + 15 -0.343706 1 Sb pz 13 0.291784 1 Sb px + 21 -0.171567 1 Sb pz 12 0.155132 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.091729D-01 + MO Center= -8.0D-14, -4.5D-15, 5.3D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.923395 1 Sb s 5 -1.906466 1 Sb s + 34 -1.198482 1 Sb dxx 37 -1.198482 1 Sb dyy + 39 -1.198482 1 Sb dzz 28 -0.478587 1 Sb dxx + 31 -0.478587 1 Sb dyy 33 -0.478587 1 Sb dzz + 4 -0.406768 1 Sb s 3 -0.343690 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.391542D-01 + MO Center= -2.3D-14, 1.4D-14, -6.9D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.125670 1 Sb pz 18 0.982648 1 Sb pz + 20 -0.725055 1 Sb py 17 -0.632933 1 Sb py + 15 -0.329203 1 Sb pz 14 0.212043 1 Sb py + 19 0.186124 1 Sb px 16 0.162476 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.391542D-01 + MO Center= 9.0D-14, -9.2D-15, -1.2D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.318418 1 Sb px 16 1.150907 1 Sb px + 13 -0.385572 1 Sb px 21 -0.281833 1 Sb pz + 18 -0.246025 1 Sb pz 10 0.166805 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.391542D-01 + MO Center= 1.1D-14, 4.4D-15, -3.8D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.136641 1 Sb py 17 0.992225 1 Sb py + 21 0.693482 1 Sb pz 18 0.605372 1 Sb pz + 14 -0.332411 1 Sb py 19 0.233689 1 Sb px + 16 0.203998 1 Sb px 15 -0.202809 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.234328D-01 + MO Center= 1.1D-14, 2.5D-15, -8.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.766562 1 Sb dxz 30 -0.573398 1 Sb dxz + 38 0.298213 1 Sb dyz 35 -0.228422 1 Sb dxy + 24 0.192866 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.234328D-01 + MO Center= 6.7D-15, -5.9D-16, -3.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.789381 1 Sb dxy 29 -0.580805 1 Sb dxy + 36 0.239770 1 Sb dxz 23 0.195357 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.234328D-01 + MO Center= -9.3D-16, 4.5D-15, -7.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.780574 1 Sb dyz 32 -0.577947 1 Sb dyz + 36 -0.289170 1 Sb dxz 26 0.194396 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.234328D-01 + MO Center= 6.7D-16, -1.0D-14, 4.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.042043 1 Sb dyy 34 -0.553813 1 Sb dxx + 39 -0.488229 1 Sb dzz 31 -0.338231 1 Sb dyy + 28 0.179759 1 Sb dxx 33 0.158472 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 2.234328D-01 + MO Center= -3.8D-14, -3.4D-15, 3.9D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.921364 1 Sb dzz 34 0.883499 1 Sb dxx + 33 0.299060 1 Sb dzz 28 -0.286770 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.434184D-01 + MO Center= 1.1D-15, -3.3D-15, -1.9D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.862408 1 Sb s 34 -2.620858 1 Sb dxx + 37 -2.620858 1 Sb dyy 39 -2.620858 1 Sb dzz + 28 -1.031355 1 Sb dxx 31 -1.031355 1 Sb dyy + 33 -1.031355 1 Sb dzz 5 0.717078 1 Sb s + 4 -0.479529 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.965453D+01 + MO Center= -2.1D-16, 2.8D-16, 2.6D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.833023 1 Sb dyz 27 0.719753 1 Sb dzz + 22 -0.693488 1 Sb dxx 23 0.508217 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.296301D+00 + MO Center= -3.1D-16, 1.5D-16, 9.2D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.190262 1 Sb s 3 0.695943 1 Sb s + 2 -0.264652 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.841579D+00 + MO Center= -2.3D-16, -4.0D-16, -4.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.046500 1 Sb pz 12 -0.619918 1 Sb pz + 14 0.503261 1 Sb py 11 -0.298118 1 Sb py + 9 -0.181609 1 Sb pz 13 0.154668 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-3.841579D+00 + MO Center= 3.4D-16, 5.0D-16, -4.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.849179 1 Sb py 13 0.632034 1 Sb px + 11 -0.503030 1 Sb py 15 -0.501781 1 Sb pz + 10 -0.374399 1 Sb px 12 0.297242 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.841579D+00 + MO Center= 2.5D-16, 3.8D-16, 2.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.974149 1 Sb px 14 -0.630856 1 Sb py + 10 -0.577059 1 Sb px 11 0.373702 1 Sb py + 7 -0.169053 1 Sb px 15 0.159403 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.390534D+00 + MO Center= -2.2D-16, -1.3D-17, -6.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.047642 1 Sb dxx 31 -0.685682 1 Sb dyy + 22 -0.385765 1 Sb dxx 33 -0.361961 1 Sb dzz + 25 0.252483 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.390534D+00 + MO Center= -2.0D-16, -4.7D-16, 1.3D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.873069 1 Sb dxz 33 -0.774567 1 Sb dzz + 32 -0.673407 1 Sb dyz 31 0.628465 1 Sb dyy + 29 -0.390802 1 Sb dxy 24 -0.321483 1 Sb dxz + 27 0.285213 1 Sb dzz 26 0.247963 1 Sb dyz + 25 -0.231414 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.390534D+00 + MO Center= 2.1D-16, 4.8D-16, -1.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.134253 1 Sb dxy 32 1.004715 1 Sb dyz + 33 -0.541096 1 Sb dzz 31 0.436647 1 Sb dyy + 23 -0.417657 1 Sb dxy 26 -0.369958 1 Sb dyz + 30 -0.341022 1 Sb dxz 27 0.199243 1 Sb dzz + 25 -0.160783 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.390534D+00 + MO Center= -8.8D-16, 8.2D-16, 3.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.394833 1 Sb dxy 32 -1.079577 1 Sb dyz + 23 -0.513608 1 Sb dxy 26 0.397524 1 Sb dyz + 30 0.390359 1 Sb dxz 33 0.188238 1 Sb dzz + 31 -0.182531 1 Sb dyy + + Vector 23 Occ=1.000000D+00 E=-1.390534D+00 + MO Center= -6.1D-16, -3.3D-16, -1.1D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.539493 1 Sb dxz 32 0.878067 1 Sb dyz + 24 -0.566875 1 Sb dxz 26 -0.323323 1 Sb dyz + 33 0.272900 1 Sb dzz 31 -0.211087 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-4.233176D-01 + MO Center= -3.4D-15, 2.3D-15, 3.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.589234 1 Sb s 5 0.565966 1 Sb s + 6 0.563376 1 Sb s 3 0.233219 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.193890D-01 + MO Center= -2.3D-14, -4.9D-15, -4.5D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.522167 1 Sb pz 17 0.499079 1 Sb py + 15 -0.275022 1 Sb pz 21 -0.275924 1 Sb pz + 14 -0.262863 1 Sb py 20 -0.263724 1 Sb py + 16 0.210198 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-1.193890D-01 + MO Center= 2.9D-15, -3.9D-15, -2.6D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.576139 1 Sb px 17 -0.443852 1 Sb py + 13 -0.303449 1 Sb px 19 -0.304444 1 Sb px + 14 0.233775 1 Sb py 20 0.234541 1 Sb py + 18 0.192303 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-1.193890D-01 + MO Center= 3.0D-15, 2.2D-15, 3.2D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.506244 1 Sb pz 16 -0.435663 1 Sb px + 17 -0.346174 1 Sb py 15 -0.266636 1 Sb pz + 21 -0.267510 1 Sb pz 13 0.229461 1 Sb px + 19 0.230214 1 Sb px 14 0.182328 1 Sb py + 20 0.182926 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.093546D-01 + MO Center= -5.2D-15, -2.8D-16, 1.0D-14, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.835285 1 Sb s 5 -1.951917 1 Sb s + 34 -1.166039 1 Sb dxx 37 -1.166039 1 Sb dyy + 39 -1.166039 1 Sb dzz 28 -0.451374 1 Sb dxx + 31 -0.451374 1 Sb dyy 33 -0.451374 1 Sb dzz + 4 -0.392581 1 Sb s 3 -0.350543 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.839082D-01 + MO Center= 5.7D-15, -5.8D-15, 5.5D-15, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.171133 1 Sb py 17 1.149534 1 Sb py + 21 -0.578468 1 Sb pz 18 -0.567800 1 Sb pz + 14 -0.401298 1 Sb py 15 0.198217 1 Sb pz + 11 0.174469 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.839082D-01 + MO Center= -1.0D-14, -4.5D-15, -1.3D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.018731 1 Sb pz 18 0.999943 1 Sb pz + 19 0.603186 1 Sb px 16 0.592062 1 Sb px + 20 0.564562 1 Sb py 17 0.554150 1 Sb py + 15 -0.349076 1 Sb pz 13 -0.206687 1 Sb px + 14 -0.193452 1 Sb py 12 0.151765 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.839082D-01 + MO Center= 7.5D-15, -4.1D-15, -8.3D-15, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.158596 1 Sb px 16 1.137228 1 Sb px + 21 -0.589862 1 Sb pz 18 -0.578984 1 Sb pz + 13 -0.397002 1 Sb px 15 0.202121 1 Sb pz + 20 -0.173476 1 Sb py 10 0.172601 1 Sb px + 17 -0.170277 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.737872D-01 + MO Center= 1.7D-14, 1.8D-14, 1.5D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.453783 1 Sb dxz 35 1.030439 1 Sb dxy + 30 -0.457097 1 Sb dxz 29 -0.323990 1 Sb dxy + 38 0.295973 1 Sb dyz 24 0.153256 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.737872D-01 + MO Center= 8.1D-16, -1.0D-15, -1.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.239104 1 Sb dxy 36 -1.041500 1 Sb dxz + 38 0.801740 1 Sb dyz 29 -0.389598 1 Sb dxy + 30 0.327468 1 Sb dxz 32 -0.252083 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 2.737872D-01 + MO Center= 3.2D-15, 1.7D-15, -4.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.591384 1 Sb dyz 35 -0.815908 1 Sb dxy + 32 -0.500362 1 Sb dyz 29 0.256537 1 Sb dxy + 36 0.254327 1 Sb dxz 26 0.167762 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.737872D-01 + MO Center= -4.0D-15, 2.4D-15, -6.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.018137 1 Sb dzz 34 -0.704698 1 Sb dxx + 33 -0.320122 1 Sb dzz 37 -0.313439 1 Sb dyy + 28 0.221570 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 2.737872D-01 + MO Center= 2.1D-15, -7.7D-15, 1.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.994679 1 Sb dyy 34 -0.768786 1 Sb dxx + 31 -0.312746 1 Sb dyy 28 0.241721 1 Sb dxx + 39 -0.225893 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 7.797580D-01 + MO Center= 4.6D-15, 5.3D-15, -1.9D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.906602 1 Sb s 34 -2.631501 1 Sb dxx + 37 -2.631501 1 Sb dyy 39 -2.631501 1 Sb dzz + 28 -1.032213 1 Sb dxx 31 -1.032213 1 Sb dyy + 33 -1.032213 1 Sb dzz 5 0.690286 1 Sb s + 4 -0.479918 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 4 6 8 9 7 11 + overlap 1.000 1.000 0.715 0.745 0.639 1.000 0.976 0.727 0.726 0.651 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 10 10 13 15 18 16 17 19 21 + overlap 0.807 0.585 0.523 0.719 1.000 0.985 0.968 0.968 0.909 0.596 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 20 23 24 25 26 27 28 29 31 + overlap 0.853 0.785 0.878 0.999 0.904 0.894 0.845 0.999 0.852 0.957 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 32 34 36 35 37 38 39 + overlap 0.833 0.742 0.667 0.824 0.964 0.964 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7521 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.08E-4 3.10E-4 3.12E-4 5.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.16 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.21 0.0 0.0 0.0 +dft:xcrho 42 63 84 0.16 0.17 0.18 0.17 0.17 0.18 2.13E-3 0.0 0.0 0.0 +dft:tabcd 42 63 84 0.23 0.24 0.25 0.24 0.24 0.26 3.04E-3 0.0 0.0 0.0 +dft:ebf 42 63 84 5.60E-2 6.17E-2 6.50E-2 6.19E-2 6.39E-2 6.90E-2 8.22E-4 0.0 0.0 0.0 +dft:excf 42 63 84 0.11 0.11 0.12 0.11 0.12 0.13 1.54E-3 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 3.32E-3 3.32E-3 3.32E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.82E-5 5.07E-5 5.44E-5 9.06E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 4.00E-3 4.25E-3 5.00E-3 1.95E-3 1.95E-3 1.96E-3 1.63E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.00E-3 6.00E-3 6.15E-3 6.15E-3 6.16E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.21 0.0 0.0 0.0 +dft:dgemm 91 91 91 7.00E-3 7.25E-3 8.00E-3 5.70E-3 5.81E-3 5.86E-3 6.44E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 8.75E-3 1.10E-2 1.29E-2 1.29E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.5 1.5 1.5 1.5 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s + + + Task times cpu: 1.4s wall: 1.5s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.420000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 0.580000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F T 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + BB1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.420 + Becke 1988 Exchange Functional 0.580 + B95 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 124.5 + Time prior to 1st pass: 124.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.9666272294 -6.32D+03 1.55D-02 2.75D-01 124.7 + 6.70D-03 2.66D-01 + d= 0,ls=0.0,diis 2 -6315.9839245051 -1.73D-02 2.66D-03 1.99D-03 125.0 + 2.74D-03 1.49D-03 + d= 0,ls=0.0,diis 3 -6315.9847922909 -8.68D-04 8.78D-04 2.04D-04 125.2 + 5.83D-04 1.98D-04 + d= 0,ls=0.0,diis 4 -6315.9848814607 -8.92D-05 9.94D-05 5.66D-07 125.5 + 1.86D-04 1.12D-06 + d= 0,ls=0.0,diis 5 -6315.9848830632 -1.60D-06 1.39D-05 9.75D-09 125.7 + 3.92D-05 4.01D-08 + d= 0,ls=0.0,diis 6 -6315.9848831054 -4.22D-08 6.98D-07 7.76D-11 126.0 + 1.35D-06 2.72D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.984883105366 + One electron energy = -8693.039488464170 + Coulomb energy = 2543.972895550443 + Exchange-Corr. energy = -166.918290191639 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000063108 + + Total iterative time = 1.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.994541D+01 + MO Center= 1.8D-16, 4.2D-16, -1.0D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.263215 1 Sb dyz 27 -0.573831 1 Sb dzz + 24 0.532258 1 Sb dxz 23 0.304788 1 Sb dxy + 25 0.301508 1 Sb dyy 22 0.272323 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-5.502092D+00 + MO Center= -3.7D-16, -6.7D-16, 7.6D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.198229 1 Sb s 3 0.699062 1 Sb s + 2 -0.263005 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.010034D+00 + MO Center= 3.8D-16, -3.0D-16, 3.4D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.772820 1 Sb pz 13 0.629031 1 Sb px + 14 0.615671 1 Sb py 12 -0.456901 1 Sb pz + 10 -0.371891 1 Sb px 11 -0.363993 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.010034D+00 + MO Center= 4.3D-16, -4.3D-16, -5.8D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.933180 1 Sb px 15 -0.704548 1 Sb pz + 10 -0.551708 1 Sb px 12 0.416538 1 Sb pz + 7 -0.161443 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.010034D+00 + MO Center= -2.3D-16, 4.6D-16, -6.4D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.994064 1 Sb py 11 -0.587703 1 Sb py + 15 -0.527582 1 Sb pz 13 -0.324770 1 Sb px + 12 0.311913 1 Sb pz 10 0.192008 1 Sb px + 8 -0.171976 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.484950D+00 + MO Center= -1.0D-16, -3.5D-16, 2.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.048273 1 Sb dyy 28 -0.663050 1 Sb dxx + 25 -0.385296 1 Sb dyy 33 -0.385223 1 Sb dzz + 22 0.243706 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.484950D+00 + MO Center= -1.3D-16, 1.6D-16, -5.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.081637 1 Sb dyz 33 -0.775694 1 Sb dzz + 28 0.638264 1 Sb dxx 26 -0.397559 1 Sb dyz + 29 0.324689 1 Sb dxy 27 0.285108 1 Sb dzz + 22 -0.234596 1 Sb dxx 30 -0.232046 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.484950D+00 + MO Center= -5.4D-17, -3.6D-16, -1.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.425178 1 Sb dxy 32 -0.982493 1 Sb dyz + 23 -0.523828 1 Sb dxy 30 0.389091 1 Sb dxz + 26 0.361118 1 Sb dyz 33 -0.245350 1 Sb dzz + 28 0.241775 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.484950D+00 + MO Center= 6.6D-17, 1.8D-17, -2.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.108817 1 Sb dxy 32 0.862688 1 Sb dyz + 30 -0.633537 1 Sb dxz 33 0.536164 1 Sb dzz + 28 -0.460211 1 Sb dxx 23 -0.407549 1 Sb dxy + 26 -0.317084 1 Sb dyz 24 0.232858 1 Sb dxz + 27 -0.197069 1 Sb dzz 22 0.169152 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.484950D+00 + MO Center= 5.9D-17, 1.3D-18, -6.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.664265 1 Sb dxz 32 0.710530 1 Sb dyz + 24 -0.611705 1 Sb dxz 26 -0.261157 1 Sb dyz + 33 0.174975 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.610605D-01 + MO Center= -2.6D-15, -7.4D-15, 7.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.678088 1 Sb s 4 0.479338 1 Sb s + 6 0.417782 1 Sb s 3 0.234102 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.588538D-01 + MO Center= 9.6D-15, 5.0D-15, -1.0D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.701947 1 Sb px 18 -0.439081 1 Sb pz + 17 0.363796 1 Sb py 13 -0.348413 1 Sb px + 15 0.217939 1 Sb pz 19 -0.181480 1 Sb px + 14 -0.180571 1 Sb py 10 0.156891 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-2.588538D-01 + MO Center= -3.7D-14, 2.9D-14, -1.7D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.654678 1 Sb pz 17 0.617457 1 Sb py + 15 -0.324951 1 Sb pz 14 -0.306476 1 Sb py + 21 -0.169259 1 Sb pz 20 -0.159636 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-2.588538D-01 + MO Center= -1.9D-15, -1.4D-14, -2.0D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.563141 1 Sb px 17 -0.551604 1 Sb py + 18 0.443253 1 Sb pz 13 -0.279517 1 Sb px + 14 0.273790 1 Sb py 15 -0.220009 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.229756D-01 + MO Center= -2.2D-13, -3.9D-13, 1.9D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.999678 1 Sb s 5 -1.909846 1 Sb s + 34 -1.233455 1 Sb dxx 37 -1.233455 1 Sb dyy + 39 -1.233455 1 Sb dzz 28 -0.483511 1 Sb dxx + 31 -0.483511 1 Sb dyy 33 -0.483511 1 Sb dzz + 4 -0.399707 1 Sb s 3 -0.343939 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.578875D-01 + MO Center= 5.5D-14, -1.5D-14, -2.0D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.278086 1 Sb pz 18 1.122035 1 Sb pz + 19 -0.418638 1 Sb px 15 -0.376191 1 Sb pz + 16 -0.367524 1 Sb px 12 0.162389 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.578875D-01 + MO Center= -1.1D-13, 1.0D-13, -2.6D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.960154 1 Sb px 20 -0.862650 1 Sb py + 16 0.842922 1 Sb px 17 -0.757322 1 Sb py + 21 0.397077 1 Sb pz 18 0.348595 1 Sb pz + 13 -0.282611 1 Sb px 14 0.253911 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.578875D-01 + MO Center= 2.7D-13, 3.3D-13, 5.7D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.031794 1 Sb py 17 0.905814 1 Sb py + 19 0.852395 1 Sb px 16 0.748319 1 Sb px + 14 -0.303697 1 Sb py 13 -0.250893 1 Sb px + 21 0.180434 1 Sb pz 18 0.158403 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.530769D-01 + MO Center= -6.0D-15, 2.6D-15, -1.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.405668 1 Sb dxy 36 -1.016300 1 Sb dxz + 38 0.503391 1 Sb dyz 29 -0.452812 1 Sb dxy + 30 0.327384 1 Sb dxz 32 -0.162159 1 Sb dyz + 23 0.151900 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 2.530769D-01 + MO Center= 6.5D-15, 8.7D-15, -5.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.469299 1 Sb dyz 36 1.027759 1 Sb dxz + 32 -0.473310 1 Sb dyz 30 -0.331075 1 Sb dxz + 35 0.216890 1 Sb dxy 26 0.158776 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 2.530769D-01 + MO Center= 3.3D-14, -3.1D-14, -1.3D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.113181 1 Sb dxy 36 1.083045 1 Sb dxz + 38 -0.921916 1 Sb dyz 29 -0.358592 1 Sb dxy + 30 -0.348885 1 Sb dxz 32 0.296980 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.530769D-01 + MO Center= 1.1D-15, -2.9D-14, 3.4D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.952135 1 Sb dyy 39 -0.844307 1 Sb dzz + 31 -0.306714 1 Sb dyy 33 0.271979 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 2.530769D-01 + MO Center= -4.7D-16, 4.3D-15, -5.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.037190 1 Sb dxx 39 -0.611970 1 Sb dzz + 37 -0.425221 1 Sb dyy 28 -0.334113 1 Sb dxx + 33 0.197136 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 7.789006D-01 + MO Center= 2.6D-15, 2.6D-15, 1.9D-18, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.812872 1 Sb s 34 -2.616839 1 Sb dxx + 37 -2.616839 1 Sb dyy 39 -2.616839 1 Sb dzz + 28 -1.062493 1 Sb dxx 31 -1.062493 1 Sb dyy + 33 -1.062493 1 Sb dzz 5 0.777779 1 Sb s + 4 -0.540406 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.994263D+01 + MO Center= -1.7D-16, -3.4D-16, 2.9D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.889736 1 Sb dzz 24 -0.577662 1 Sb dxz + 22 -0.560837 1 Sb dxx 26 -0.423977 1 Sb dyz + 25 -0.328900 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.493138D+00 + MO Center= -2.9D-16, -7.1D-16, 7.2D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.189503 1 Sb s 3 0.698169 1 Sb s + 2 -0.262837 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.999855D+00 + MO Center= -6.5D-17, 5.5D-16, 3.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.043512 1 Sb py 11 -0.616942 1 Sb py + 15 0.417610 1 Sb pz 13 0.330109 1 Sb px + 12 -0.246898 1 Sb pz 10 -0.195166 1 Sb px + 8 -0.180537 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.999855D+00 + MO Center= -1.3D-16, -1.9D-16, -6.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.060115 1 Sb pz 12 -0.626758 1 Sb pz + 14 -0.473504 1 Sb py 11 0.279944 1 Sb py + 9 -0.183409 1 Sb pz 13 0.155684 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.999855D+00 + MO Center= 7.0D-16, -2.0D-16, 1.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.113139 1 Sb px 10 -0.658107 1 Sb px + 15 -0.272113 1 Sb pz 14 -0.243236 1 Sb py + 7 -0.192583 1 Sb px 12 0.160878 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.474115D+00 + MO Center= -2.4D-16, -2.7D-16, 3.0D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.061756 1 Sb dyy 33 -0.576728 1 Sb dzz + 28 -0.485028 1 Sb dxx 25 -0.390117 1 Sb dyy + 27 0.211905 1 Sb dzz 22 0.178212 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.474115D+00 + MO Center= 3.3D-16, 4.3D-16, -4.7D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.597658 1 Sb dxy 23 -0.587022 1 Sb dxy + 28 0.478307 1 Sb dxx 33 -0.425033 1 Sb dzz + 22 -0.175743 1 Sb dxx 32 0.163847 1 Sb dyz + 27 0.156168 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.474115D+00 + MO Center= -2.3D-16, 1.9D-16, -2.6D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.912119 1 Sb dxy 28 -0.790444 1 Sb dxx + 33 0.750355 1 Sb dzz 32 -0.397223 1 Sb dyz + 23 -0.335137 1 Sb dxy 22 0.290430 1 Sb dxx + 27 -0.275700 1 Sb dzz 30 -0.190501 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.474115D+00 + MO Center= 2.2D-16, -3.1D-17, -2.2D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.811562 1 Sb dxz 24 -0.665616 1 Sb dxz + 32 -0.314834 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.474115D+00 + MO Center= -1.2D-16, 4.9D-16, -6.2D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.764146 1 Sb dyz 26 -0.648194 1 Sb dyz + 30 0.286635 1 Sb dxz 33 0.241831 1 Sb dzz + 28 -0.206770 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-4.461231D-01 + MO Center= 1.1D-15, -6.2D-15, 1.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.640846 1 Sb s 4 0.542479 1 Sb s + 6 0.479120 1 Sb s 3 0.237508 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-8.227596D-02 + MO Center= 1.9D-15, -8.4D-15, 5.1D-15, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.628439 1 Sb px 19 -0.347109 1 Sb px + 13 -0.332870 1 Sb px 18 0.294484 1 Sb pz + 17 0.259088 1 Sb py 21 -0.162654 1 Sb pz + 15 -0.155981 1 Sb pz 10 0.150667 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-8.227596D-02 + MO Center= -3.8D-15, -4.6D-15, -3.0D-15, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.665806 1 Sb pz 21 -0.367749 1 Sb pz + 15 -0.352662 1 Sb pz 17 -0.247955 1 Sb py + 16 -0.209769 1 Sb px 12 0.159626 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-8.227596D-02 + MO Center= -8.0D-15, -1.1D-14, -6.5D-15, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.648209 1 Sb py 20 -0.358029 1 Sb py + 14 -0.343341 1 Sb py 16 -0.331428 1 Sb px + 19 0.183059 1 Sb px 13 0.175549 1 Sb px + 11 0.155407 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.492540D-01 + MO Center= -1.2D-13, -1.4D-13, 2.1D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.082709 1 Sb s 5 -1.892961 1 Sb s + 34 -1.273302 1 Sb dxx 37 -1.273302 1 Sb dyy + 39 -1.273302 1 Sb dzz 28 -0.509861 1 Sb dxx + 31 -0.509861 1 Sb dyy 33 -0.509861 1 Sb dzz + 4 -0.431180 1 Sb s 3 -0.346809 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.951849D-01 + MO Center= 8.8D-16, -2.9D-16, -7.8D-16, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.295713 1 Sb pz 18 1.281885 1 Sb pz + 15 -0.448743 1 Sb pz 12 0.194797 1 Sb pz + 20 0.167937 1 Sb py 17 0.166145 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.951849D-01 + MO Center= -1.6D-14, 1.3D-13, -2.3D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.292686 1 Sb py 17 1.278890 1 Sb py + 14 -0.447695 1 Sb py 11 0.194342 1 Sb py + 21 -0.161893 1 Sb pz 18 -0.160165 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.951849D-01 + MO Center= 1.3D-13, 1.0D-14, -6.8D-15, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.301285 1 Sb px 16 1.287397 1 Sb px + 13 -0.450673 1 Sb px 10 0.195635 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.225342D-01 + MO Center= 9.2D-15, 1.8D-15, -6.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.772088 1 Sb dxy 29 -0.553856 1 Sb dxy + 36 0.300230 1 Sb dxz 23 0.185208 1 Sb dxy + 38 -0.180502 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 3.225342D-01 + MO Center= 2.9D-15, 1.3D-15, -5.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.577770 1 Sb dxz 38 0.861045 1 Sb dyz + 30 -0.493123 1 Sb dxz 32 -0.269115 1 Sb dyz + 35 -0.179604 1 Sb dxy 24 0.164899 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.225342D-01 + MO Center= 1.6D-15, 3.3D-15, 1.9D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.577665 1 Sb dyz 36 -0.826749 1 Sb dxz + 32 -0.493090 1 Sb dyz 35 0.300766 1 Sb dxy + 30 0.258396 1 Sb dxz 26 0.164889 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.225342D-01 + MO Center= -1.3D-15, 2.4D-14, 1.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.018377 1 Sb dyy 39 -0.703953 1 Sb dzz + 31 -0.318288 1 Sb dyy 34 -0.314424 1 Sb dxx + 33 0.220017 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 3.225342D-01 + MO Center= 8.7D-16, -1.0D-15, -2.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.994387 1 Sb dxx 39 -0.769491 1 Sb dzz + 28 -0.310790 1 Sb dxx 33 0.240500 1 Sb dzz + 37 -0.224897 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 8.146447D-01 + MO Center= 2.1D-15, 1.7D-15, 1.1D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.738935 1 Sb s 34 -2.599283 1 Sb dxx + 37 -2.599283 1 Sb dyy 39 -2.599283 1 Sb dzz + 28 -1.053868 1 Sb dxx 31 -1.053868 1 Sb dyy + 33 -1.053868 1 Sb dzz 5 0.795609 1 Sb s + 4 -0.536195 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 7 9 8 10 + overlap 1.000 1.000 0.899 0.993 0.897 1.000 0.613 0.720 0.803 0.589 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 11 14 15 16 18 17 19 21 + overlap 0.731 0.878 0.652 0.814 1.000 0.855 0.909 0.787 0.974 0.663 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 21 22 24 26 27 27 28 29 30 + overlap 0.749 0.682 0.830 1.000 0.784 0.681 0.715 1.000 0.926 0.725 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 32 35 36 37 38 39 + overlap 0.677 0.642 0.873 0.755 0.979 0.979 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.02E-4 3.04E-4 3.06E-4 5.10E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.15 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.3 1.4 1.5 1.5 1.5 1.5 0.25 0.0 0.0 0.0 +dft:xcrho 54 63 90 0.38 0.40 0.41 0.39 0.41 0.43 4.83E-3 0.0 0.0 0.0 +dft:tabcd 53 62 88 0.24 0.25 0.27 0.25 0.26 0.28 3.15E-3 0.0 0.0 0.0 +dft:ebf 54 63 90 6.00E-2 6.42E-2 6.90E-2 6.10E-2 6.44E-2 7.13E-2 7.93E-4 0.0 0.0 0.0 +dft:excf 53 62 88 5.60E-2 5.95E-2 6.50E-2 5.55E-2 5.99E-2 6.56E-2 7.45E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 3.34E-3 3.34E-3 3.34E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 5.04E-5 5.51E-5 9.18E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.91E-3 1.92E-3 1.92E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 1.20E-2 1.50E-2 1.55E-2 1.55E-2 1.55E-2 2.58E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.3 1.4 1.5 1.5 1.5 1.5 0.25 0.0 0.0 0.0 +dft:dgemm 91 91 91 7.00E-3 9.50E-3 1.50E-2 8.60E-3 1.31E-2 1.76E-2 1.93E-4 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.00E-3 1.20E-2 1.29E-2 1.29E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.5 1.6 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.7 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 8.00D-05s + + + Task times cpu: 1.7s wall: 1.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.500000 + 2 F F T F F 0.000000 0.500000 + 3 F F F F T 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 0.500000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Perdew 1991 LDA Correlation Functional 0.500 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 126.2 + Time prior to 1st pass: 126.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6311.1444900119 -6.31D+03 1.29D-02 7.74D-01 126.3 + 5.24D-03 7.66D-01 + d= 0,ls=0.0,diis 2 -6311.1598411448 -1.54D-02 1.86D-03 1.27D-03 126.5 + 2.28D-03 7.21D-04 + d= 0,ls=0.0,diis 3 -6311.1603722835 -5.31D-04 6.48D-04 9.37D-05 126.6 + 4.29D-04 9.66D-05 + d= 0,ls=0.0,diis 4 -6311.1604177304 -4.54D-05 1.13D-04 1.07D-06 126.8 + 1.99D-04 1.33D-06 + d= 0,ls=0.0,diis 5 -6311.1604197160 -1.99D-06 1.76D-05 1.31D-08 126.9 + 4.01D-05 4.90D-08 + d= 0,ls=0.0,diis 6 -6311.1604197700 -5.41D-08 1.08D-06 1.64D-10 127.0 + 1.48D-06 7.90D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6311.160419770005 + One electron energy = -8692.092421816025 + Coulomb energy = 2542.987188218505 + Exchange-Corr. energy = -162.055186172485 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000071905 + + Total iterative time = 0.8s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.005080D+01 + MO Center= 6.3D-17, -5.2D-16, -1.0D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.937790 1 Sb dzz 25 -0.720717 1 Sb dyy + 22 -0.217073 1 Sb dxx 26 -0.207203 1 Sb dyz + 24 -0.152162 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.573444D+00 + MO Center= -2.2D-15, -2.0D-16, -1.9D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.189636 1 Sb s 3 0.701351 1 Sb s + 2 -0.262662 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.064257D+00 + MO Center= -1.1D-15, -4.3D-16, 8.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.046162 1 Sb pz 12 -0.619226 1 Sb pz + 14 -0.460067 1 Sb py 11 0.272315 1 Sb py + 13 -0.251614 1 Sb px 9 -0.181370 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.064257D+00 + MO Center= -7.5D-16, 1.8D-15, -1.2D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.073876 1 Sb py 11 -0.635630 1 Sb py + 15 0.463596 1 Sb pz 12 -0.274404 1 Sb pz + 8 -0.186174 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.064257D+00 + MO Center= 7.1D-16, -2.8D-16, -2.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.142288 1 Sb px 10 -0.676123 1 Sb px + 15 0.245051 1 Sb pz 7 -0.198035 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.505444D+00 + MO Center= 3.9D-16, 3.9D-17, -1.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.723664 1 Sb dxy 23 -0.634130 1 Sb dxy + 30 0.527734 1 Sb dxz 32 -0.359578 1 Sb dyz + 24 -0.194151 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.505444D+00 + MO Center= 2.9D-16, -1.2D-16, 5.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.493382 1 Sb dyz 30 -0.883877 1 Sb dxz + 29 0.581177 1 Sb dxy 26 -0.549410 1 Sb dyz + 24 0.325175 1 Sb dxz 23 -0.213813 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.505444D+00 + MO Center= 8.6D-16, 5.8D-16, 3.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.478895 1 Sb dxz 32 1.008767 1 Sb dyz + 24 -0.544080 1 Sb dxz 26 -0.371122 1 Sb dyz + 29 -0.240547 1 Sb dxy 33 0.197119 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.505444D+00 + MO Center= 1.0D-16, -1.1D-15, 8.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.028236 1 Sb dzz 31 -0.638189 1 Sb dyy + 28 -0.390047 1 Sb dxx 27 -0.378285 1 Sb dzz + 30 -0.363324 1 Sb dxz 25 0.234787 1 Sb dyy + + Vector 23 Occ=1.000000D+00 E=-1.505444D+00 + MO Center= 4.5D-15, -6.9D-16, -5.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.981773 1 Sb dxx 31 -0.839487 1 Sb dyy + 22 -0.361191 1 Sb dxx 25 0.308844 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-5.824480D-01 + MO Center= 1.2D-15, -2.2D-16, 6.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.663586 1 Sb s 4 0.473093 1 Sb s + 6 0.447783 1 Sb s 3 0.232574 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.705082D-01 + MO Center= 2.8D-14, 3.8D-15, 9.6D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.851101 1 Sb py 14 -0.426291 1 Sb py + 18 0.252289 1 Sb pz 20 -0.238578 1 Sb py + 11 0.192375 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-2.705082D-01 + MO Center= 4.4D-15, -4.3D-15, 2.1D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.853081 1 Sb pz 15 -0.427283 1 Sb pz + 17 -0.254443 1 Sb py 21 -0.239133 1 Sb pz + 12 0.192822 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-2.705082D-01 + MO Center= 2.2D-14, 4.4D-15, 2.3D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.887499 1 Sb px 13 -0.444522 1 Sb px + 19 -0.248781 1 Sb px 10 0.200602 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.274448D-01 + MO Center= -1.9D-13, -4.6D-14, 2.0D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.047433 1 Sb s 5 -1.909426 1 Sb s + 34 -1.256588 1 Sb dxx 37 -1.256588 1 Sb dyy + 39 -1.256588 1 Sb dzz 28 -0.491406 1 Sb dxx + 31 -0.491406 1 Sb dyy 33 -0.491406 1 Sb dzz + 4 -0.406442 1 Sb s 3 -0.346298 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.655045D-01 + MO Center= -1.9D-14, 8.3D-15, -1.9D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.339497 1 Sb pz 18 1.188859 1 Sb pz + 15 -0.401405 1 Sb pz 12 0.173626 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.655045D-01 + MO Center= 5.2D-15, 4.5D-14, 8.2D-15, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.345438 1 Sb py 17 1.194132 1 Sb py + 14 -0.403185 1 Sb py 11 0.174396 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.655045D-01 + MO Center= 1.8D-13, -1.2D-14, -4.1D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.339060 1 Sb px 16 1.188471 1 Sb px + 13 -0.401274 1 Sb px 10 0.173570 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.699205D-01 + MO Center= -1.0D-14, -6.3D-15, 4.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.584178 1 Sb dxy 36 -0.851328 1 Sb dxz + 29 -0.514543 1 Sb dxy 30 0.276513 1 Sb dxz + 23 0.172860 1 Sb dxy 38 -0.165718 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 2.699205D-01 + MO Center= -1.9D-14, -3.2D-15, -1.4D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.181092 1 Sb dyz 36 1.148209 1 Sb dxz + 35 0.740593 1 Sb dxy 32 -0.383621 1 Sb dyz + 30 -0.372940 1 Sb dxz 29 -0.240546 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.699205D-01 + MO Center= -9.4D-15, 1.3D-14, 1.8D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.356245 1 Sb dyz 36 -1.103946 1 Sb dxz + 35 -0.451380 1 Sb dxy 32 -0.440511 1 Sb dyz + 30 0.358563 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 2.699205D-01 + MO Center= 1.4D-15, 1.1D-14, -1.8D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.977730 1 Sb dzz 37 -0.802702 1 Sb dyy + 33 -0.317568 1 Sb dzz 31 0.260719 1 Sb dyy + 34 -0.175028 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 2.699205D-01 + MO Center= 4.6D-15, -1.2D-14, -3.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.027932 1 Sb dxx 37 -0.665545 1 Sb dyy + 39 -0.362388 1 Sb dzz 28 -0.333874 1 Sb dxx + 31 0.216170 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 8.029824D-01 + MO Center= -1.5D-15, 6.1D-16, -5.4D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.781174 1 Sb s 34 -2.613216 1 Sb dxx + 37 -2.613216 1 Sb dyy 39 -2.613216 1 Sb dzz + 28 -1.079190 1 Sb dxx 31 -1.079190 1 Sb dyy + 33 -1.079190 1 Sb dzz 5 0.813972 1 Sb s + 4 -0.571761 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.004789D+01 + MO Center= -1.1D-16, 1.2D-16, 3.4D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.968279 1 Sb dzz 25 -0.557117 1 Sb dyy + 22 -0.411162 1 Sb dxx 23 -0.240324 1 Sb dxy + 26 -0.217850 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.563169D+00 + MO Center= -1.8D-15, 5.1D-17, -1.3D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.180858 1 Sb s 3 0.700644 1 Sb s + 2 -0.262548 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.052046D+00 + MO Center= -2.2D-16, 1.3D-16, -1.2D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.873575 1 Sb pz 13 -0.730760 1 Sb px + 12 -0.517040 1 Sb pz 10 0.432513 1 Sb px + 14 0.271218 1 Sb py 11 -0.160525 1 Sb py + 9 -0.151442 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.052046D+00 + MO Center= -7.2D-16, -9.5D-16, 9.6D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.977738 1 Sb py 11 -0.578691 1 Sb py + 15 -0.563841 1 Sb pz 12 0.333719 1 Sb pz + 13 -0.311151 1 Sb px 10 0.184160 1 Sb px + 8 -0.169500 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.052046D+00 + MO Center= 2.6D-16, 8.5D-16, 4.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.860161 1 Sb px 14 0.584099 1 Sb py + 15 0.538194 1 Sb pz 10 -0.509101 1 Sb px + 11 -0.345709 1 Sb py 12 -0.318540 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.492194D+00 + MO Center= 4.0D-16, -1.8D-16, 8.9D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.044750 1 Sb dzz 28 -0.578644 1 Sb dxx + 31 -0.466106 1 Sb dyy 27 -0.384202 1 Sb dzz + 29 0.301519 1 Sb dxy 22 0.212793 1 Sb dxx + 25 0.171408 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.492194D+00 + MO Center= 8.7D-16, 3.5D-16, 1.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.777745 1 Sb dxy 23 -0.653757 1 Sb dxy + 28 0.248833 1 Sb dxx 30 0.221028 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.492194D+00 + MO Center= -1.5D-16, 1.3D-16, 4.8D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.867930 1 Sb dyy 28 0.811205 1 Sb dxx + 30 -0.721084 1 Sb dxz 25 0.319177 1 Sb dyy + 22 -0.298317 1 Sb dxx 24 0.265175 1 Sb dxz + 29 -0.222584 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.492194D+00 + MO Center= 1.6D-15, 1.5D-17, 1.1D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.674498 1 Sb dxz 24 -0.615788 1 Sb dxz + 31 -0.390486 1 Sb dyy 29 -0.317959 1 Sb dxy + 28 0.280450 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.492194D+00 + MO Center= -4.8D-17, 4.6D-16, 1.1D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.833353 1 Sb dyz 26 -0.674207 1 Sb dyz + 30 -0.150699 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-4.407806D-01 + MO Center= -2.6D-13, 8.2D-16, -2.6D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.642344 1 Sb s 4 0.529741 1 Sb s + 6 0.521040 1 Sb s 3 0.236958 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-5.769537D-02 + MO Center= -2.1D-14, -5.6D-15, -7.5D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.686277 1 Sb py 20 -0.463263 1 Sb py + 14 -0.374069 1 Sb py 11 0.169871 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-5.769537D-02 + MO Center= -1.2D-14, 7.9D-16, -1.0D-14, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.485349 1 Sb px 18 -0.485194 1 Sb pz + 19 -0.327629 1 Sb px 21 0.327524 1 Sb pz + 13 -0.264549 1 Sb px 15 0.264465 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-5.769537D-02 + MO Center= -4.0D-12, 5.5D-15, -4.0D-12, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.485199 1 Sb px 18 0.485355 1 Sb pz + 19 -0.327527 1 Sb px 21 -0.327633 1 Sb pz + 13 -0.264468 1 Sb px 15 -0.264553 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.585342D-01 + MO Center= -8.2D-11, 1.7D-14, -8.2D-11, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.187135 1 Sb s 5 -1.878374 1 Sb s + 34 -1.321724 1 Sb dxx 37 -1.321724 1 Sb dyy + 39 -1.321724 1 Sb dzz 28 -0.531338 1 Sb dxx + 31 -0.531338 1 Sb dyy 33 -0.531338 1 Sb dzz + 4 -0.446977 1 Sb s 3 -0.348179 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.064840D-01 + MO Center= -1.2D-15, -1.7D-14, 1.5D-16, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.323805 1 Sb py 20 1.289878 1 Sb py + 14 -0.469875 1 Sb py 11 0.204514 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 2.064840D-01 + MO Center= 8.0D-14, 2.0D-17, -8.2D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.936059 1 Sb px 18 -0.936083 1 Sb pz + 19 0.912070 1 Sb px 21 -0.912093 1 Sb pz + 13 -0.332247 1 Sb px 15 0.332256 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.064840D-01 + MO Center= 8.3D-11, -4.0D-16, 8.3D-11, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.936083 1 Sb px 18 0.936059 1 Sb pz + 19 0.912093 1 Sb px 21 0.912070 1 Sb pz + 13 -0.332256 1 Sb px 15 -0.332247 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 3.563369D-01 + MO Center= 1.2D-14, 3.5D-15, 6.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.672328 1 Sb dxy 36 0.661214 1 Sb dxz + 29 -0.523045 1 Sb dxy 30 -0.206804 1 Sb dxz + 23 0.175030 1 Sb dxy 38 -0.170633 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 3.563369D-01 + MO Center= 1.5D-15, -4.7D-15, 1.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.792421 1 Sb dyz 32 -0.560606 1 Sb dyz + 35 0.211826 1 Sb dxy 26 0.187599 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 3.563369D-01 + MO Center= 3.6D-14, -5.3D-15, 1.7D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.679414 1 Sb dxz 35 -0.649191 1 Sb dxy + 30 -0.525261 1 Sb dxz 29 0.203044 1 Sb dxy + 24 0.175771 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.563369D-01 + MO Center= 3.1D-16, 5.0D-15, 1.3D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.932396 1 Sb dzz 37 0.870830 1 Sb dyy + 33 0.291620 1 Sb dzz 31 -0.272365 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 3.563369D-01 + MO Center= 2.0D-14, -4.8D-16, 1.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.041094 1 Sb dxx 37 -0.573865 1 Sb dyy + 39 -0.467229 1 Sb dzz 28 -0.325617 1 Sb dxx + 31 0.179485 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 8.422606D-01 + MO Center= 3.2D-12, -2.5D-16, 3.2D-12, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.656830 1 Sb s 34 -2.584064 1 Sb dxx + 37 -2.584064 1 Sb dyy 39 -2.584064 1 Sb dzz + 28 -1.068291 1 Sb dxx 31 -1.068291 1 Sb dyy + 33 -1.068291 1 Sb dzz 5 0.847979 1 Sb s + 4 -0.571447 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 9 7 8 12 + overlap 1.000 1.000 0.871 0.853 0.822 1.000 0.698 0.744 0.913 0.698 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 13 14 15 16 18 18 20 23 + overlap 0.700 0.687 0.710 0.965 1.000 0.710 0.617 0.785 0.932 0.831 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 19 21 24 25 26 27 28 31 29 + overlap 0.809 0.963 0.891 1.000 0.942 0.682 0.725 1.000 0.765 0.985 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 34 33 33 35 36 37 38 39 + overlap 0.766 0.761 0.671 0.741 0.994 0.994 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7510 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 3.12E-4 3.14E-4 3.15E-4 5.25E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 0.62 0.77 0.82 0.83 0.83 0.83 0.14 0.0 0.0 0.0 +dft:xcrho 42 61 78 6.10E-2 6.55E-2 6.90E-2 6.69E-2 6.92E-2 7.56E-2 9.69E-4 0.0 0.0 0.0 +dft:tabcd 41 61 78 5.00E-2 5.10E-2 5.30E-2 5.33E-2 5.98E-2 7.75E-2 9.93E-4 0.0 0.0 0.0 +dft:ebf 42 61 78 1.50E-2 1.70E-2 2.00E-2 1.78E-2 1.93E-2 2.02E-2 2.59E-4 0.0 0.0 0.0 +dft:excf 41 61 78 1.10E-2 1.32E-2 1.70E-2 1.39E-2 1.80E-2 2.99E-2 3.84E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 3.34E-3 3.34E-3 3.35E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.91E-5 5.14E-5 5.41E-5 9.02E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.75E-3 3.00E-3 1.94E-3 1.94E-3 1.95E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 6.50E-3 7.00E-3 6.14E-3 6.15E-3 6.15E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 0.62 0.77 0.82 0.83 0.83 0.83 0.14 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 6.25E-3 7.00E-3 5.70E-3 5.81E-3 5.85E-3 6.43E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 1.10E-2 1.55E-2 1.90E-2 2.22E-2 2.22E-2 2.22E-2 2.22E-2 0.0 0.0 0.0 +dft:scf 1 1 1 0.82 0.97 1.0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 +dft:total 1 1 1 0.85 1.0 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.97D-04s + + + Task times cpu: 1.1s wall: 1.1s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.500000 + 2 T T T F F 1.000000 0.500000 + 3 F F F T F 0.000000 0.500000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F T 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Becke 1988 Exchange Functional 0.500 non-local + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 127.3 + Time prior to 1st pass: 127.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.2368101073 -6.32D+03 1.38D-02 2.16D-01 127.5 + 4.98D-03 2.06D-01 + d= 0,ls=0.0,diis 2 -6315.2523893981 -1.56D-02 2.01D-03 1.44D-03 127.7 + 2.51D-03 1.01D-03 + d= 0,ls=0.0,diis 3 -6315.2530331523 -6.44D-04 7.03D-04 1.15D-04 127.8 + 4.44D-04 1.11D-04 + d= 0,ls=0.0,diis 4 -6315.2530862538 -5.31D-05 1.11D-04 9.15D-07 128.0 + 1.93D-04 1.22D-06 + d= 0,ls=0.0,diis 5 -6315.2530880404 -1.79D-06 1.32D-05 8.85D-09 128.2 + 3.18D-05 3.25D-08 + d= 0,ls=0.0,diis 6 -6315.2530880724 -3.20D-08 6.93D-07 8.24D-11 128.4 + 9.00D-07 2.77D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.253088072415 + One electron energy = -8692.554993910508 + Coulomb energy = 2543.474951623456 + Exchange-Corr. energy = -166.173045785364 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000066959 + + Total iterative time = 1.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.006693D+01 + MO Center= -1.0D-16, -4.0D-17, 1.1D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.958888 1 Sb dzz 25 -0.673094 1 Sb dyy + 22 -0.285794 1 Sb dxx 23 -0.223160 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.592604D+00 + MO Center= 7.3D-16, -2.0D-15, -1.5D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.194420 1 Sb s 3 0.698644 1 Sb s + 2 -0.262840 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.079798D+00 + MO Center= 2.7D-16, -7.6D-16, 2.2D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.166126 1 Sb pz 12 -0.689628 1 Sb pz + 9 -0.201847 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.079798D+00 + MO Center= 7.2D-16, -3.5D-16, -5.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.906810 1 Sb py 13 0.735184 1 Sb px + 11 -0.536273 1 Sb py 10 -0.434776 1 Sb px + 8 -0.156962 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.079798D+00 + MO Center= -8.6D-16, 2.6D-16, -1.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.905831 1 Sb px 14 -0.739687 1 Sb py + 10 -0.535694 1 Sb px 11 0.437439 1 Sb py + 7 -0.156792 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.515960D+00 + MO Center= -1.3D-16, 1.1D-15, 1.8D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.917942 1 Sb dxx 31 -0.921190 1 Sb dyy + 22 -0.337468 1 Sb dxx 25 0.338662 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.515960D+00 + MO Center= 8.0D-16, 5.7D-16, 1.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.720504 1 Sb dxy 23 -0.632519 1 Sb dxy + 32 0.348609 1 Sb dyz 33 -0.278590 1 Sb dzz + 30 -0.260954 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.515960D+00 + MO Center= -1.7D-16, 4.2D-16, 3.1D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.013223 1 Sb dzz 28 -0.511018 1 Sb dxx + 31 -0.502205 1 Sb dyy 29 0.415238 1 Sb dxy + 27 -0.372497 1 Sb dzz 32 0.360278 1 Sb dyz + 22 0.187869 1 Sb dxx 25 0.184628 1 Sb dyy + 23 -0.152656 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.515960D+00 + MO Center= -6.0D-16, 5.5D-16, 2.0D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.608262 1 Sb dyz 30 -0.707605 1 Sb dxz + 26 -0.591255 1 Sb dyz 29 -0.495683 1 Sb dxy + 24 0.260141 1 Sb dxz 23 0.182231 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.515960D+00 + MO Center= 6.1D-16, 3.3D-16, 2.3D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.677303 1 Sb dxz 32 0.738219 1 Sb dyz + 24 -0.616637 1 Sb dxz 26 -0.271396 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-5.829383D-01 + MO Center= 1.0D-14, -3.7D-15, -6.4D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.671772 1 Sb s 4 0.476538 1 Sb s + 6 0.437324 1 Sb s 3 0.232828 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.690397D-01 + MO Center= 1.4D-14, -5.1D-14, -5.9D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.875379 1 Sb py 14 -0.436451 1 Sb py + 20 -0.234745 1 Sb py 11 0.196676 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-2.690397D-01 + MO Center= 3.4D-15, 7.2D-14, -8.8D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.886595 1 Sb pz 15 -0.442043 1 Sb pz + 21 -0.237752 1 Sb pz 12 0.199196 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-2.690397D-01 + MO Center= 1.7D-14, 4.9D-15, -6.0D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.883527 1 Sb px 13 -0.440513 1 Sb px + 19 -0.236930 1 Sb px 10 0.198507 1 Sb px + 17 0.155445 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.309435D-01 + MO Center= 3.2D-13, -6.2D-15, 6.7D-12, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.047828 1 Sb s 5 -1.904215 1 Sb s + 34 -1.256149 1 Sb dxx 37 -1.256149 1 Sb dyy + 39 -1.256149 1 Sb dzz 28 -0.494251 1 Sb dxx + 31 -0.494251 1 Sb dyy 33 -0.494251 1 Sb dzz + 4 -0.409629 1 Sb s 3 -0.344920 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.670227D-01 + MO Center= 2.2D-13, 3.6D-14, 2.2D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.313919 1 Sb px 16 1.159133 1 Sb px + 13 -0.389920 1 Sb px 20 0.286210 1 Sb py + 17 0.252493 1 Sb py 10 0.168414 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.670227D-01 + MO Center= 4.3D-13, -2.4D-12, -9.2D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.206146 1 Sb py 17 1.064056 1 Sb py + 21 0.564961 1 Sb pz 18 0.498406 1 Sb pz + 14 -0.357937 1 Sb py 19 -0.215453 1 Sb px + 16 -0.190071 1 Sb px 15 -0.167658 1 Sb pz + 11 0.154600 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.670227D-01 + MO Center= -9.7D-13, 2.4D-12, -5.2D-12, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.220294 1 Sb pz 18 1.076538 1 Sb pz + 20 -0.532621 1 Sb py 17 -0.469875 1 Sb py + 15 -0.362136 1 Sb pz 19 0.218145 1 Sb px + 16 0.192446 1 Sb px 14 0.158061 1 Sb py + 12 0.156413 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.726834D-01 + MO Center= -4.7D-14, -1.2D-13, 3.0D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.671306 1 Sb dxz 35 -0.684558 1 Sb dxy + 30 -0.540235 1 Sb dxz 29 0.221277 1 Sb dxy + 24 0.181295 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.726834D-01 + MO Center= 7.3D-14, 1.2D-13, 6.8D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.632275 1 Sb dxy 36 0.665649 1 Sb dxz + 29 -0.527619 1 Sb dxy 38 0.393232 1 Sb dyz + 30 -0.215165 1 Sb dxz 23 0.177061 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.726834D-01 + MO Center= -7.4D-14, -8.1D-16, 3.7D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.762741 1 Sb dyz 32 -0.569791 1 Sb dyz + 35 -0.359306 1 Sb dxy 26 0.191213 1 Sb dyz + 36 -0.160265 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 2.726834D-01 + MO Center= -1.2D-15, -3.6D-15, 3.7D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.007055 1 Sb dxx 37 -0.737814 1 Sb dyy + 28 -0.325522 1 Sb dxx 39 -0.269241 1 Sb dzz + 31 0.238492 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 2.726834D-01 + MO Center= 5.6D-15, -2.0D-15, 4.4D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007401 1 Sb dzz 37 -0.736869 1 Sb dyy + 33 -0.325634 1 Sb dzz 34 -0.270532 1 Sb dxx + 31 0.238187 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 8.047530D-01 + MO Center= -1.1D-15, -2.3D-15, -5.6D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.779601 1 Sb s 34 -2.611775 1 Sb dxx + 37 -2.611775 1 Sb dyy 39 -2.611775 1 Sb dzz + 28 -1.073237 1 Sb dxx 31 -1.073237 1 Sb dyy + 33 -1.073237 1 Sb dzz 5 0.806188 1 Sb s + 4 -0.562738 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.006397D+01 + MO Center= -2.1D-16, 1.5D-16, -2.8D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.818118 1 Sb dzz 24 0.791383 1 Sb dxz + 22 -0.474259 1 Sb dxx 23 0.443423 1 Sb dxy + 25 -0.343859 1 Sb dyy 26 0.335637 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.582148D+00 + MO Center= 8.7D-16, -1.2D-15, 2.7D-14, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.184749 1 Sb s 3 0.697719 1 Sb s + 2 -0.262663 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.067891D+00 + MO Center= 2.5D-15, 1.1D-14, -9.9D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.964551 1 Sb pz 14 -0.652443 1 Sb py + 12 -0.570427 1 Sb pz 11 0.385849 1 Sb py + 9 -0.166963 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.067891D+00 + MO Center= 4.3D-15, -9.7D-15, 2.2D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.931144 1 Sb py 15 0.577286 1 Sb pz + 11 -0.550670 1 Sb py 13 -0.413279 1 Sb px + 12 -0.341402 1 Sb pz 10 0.244410 1 Sb px + 8 -0.161180 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.067891D+00 + MO Center= -6.8D-15, -2.4D-15, 5.7D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.088688 1 Sb px 10 -0.643840 1 Sb px + 15 0.327826 1 Sb pz 14 0.279959 1 Sb py + 12 -0.193873 1 Sb pz 7 -0.188451 1 Sb px + 11 -0.165565 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.504838D+00 + MO Center= -1.4D-15, 5.8D-16, 2.3D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.059350 1 Sb dxx 33 -0.547271 1 Sb dzz + 31 -0.512079 1 Sb dyy 22 -0.389318 1 Sb dxx + 27 0.201126 1 Sb dzz 25 0.188192 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.504838D+00 + MO Center= 2.2D-16, 5.5D-16, 6.1D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.929420 1 Sb dyy 33 -0.911433 1 Sb dzz + 25 -0.341568 1 Sb dyy 27 0.334957 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.504838D+00 + MO Center= 1.6D-16, 1.8D-15, 2.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.826584 1 Sb dxy 23 -0.671281 1 Sb dxy + 30 0.215198 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.504838D+00 + MO Center= 4.3D-17, -2.2D-16, 5.8D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.548447 1 Sb dyz 30 0.976732 1 Sb dxz + 26 -0.569064 1 Sb dyz 24 -0.358955 1 Sb dxz + 29 -0.168711 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.504838D+00 + MO Center= -4.1D-16, -2.8D-17, 6.1D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.544433 1 Sb dxz 32 -0.993558 1 Sb dyz + 24 -0.567588 1 Sb dxz 26 0.365138 1 Sb dyz + 29 -0.151811 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-4.590352D-01 + MO Center= 1.9D-15, -1.8D-13, 3.1D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.637212 1 Sb s 4 0.524251 1 Sb s + 6 0.515995 1 Sb s 3 0.234118 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-7.738446D-02 + MO Center= 2.6D-14, -1.5D-14, 7.9D-13, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.691441 1 Sb px 19 -0.458236 1 Sb px + 13 -0.375727 1 Sb px 10 0.170455 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-7.738446D-02 + MO Center= 6.9D-15, 1.5D-12, -7.4D-13, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.488104 1 Sb py 18 -0.489740 1 Sb pz + 20 -0.323479 1 Sb py 21 0.324563 1 Sb pz + 14 -0.265234 1 Sb py 15 0.266123 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-7.738446D-02 + MO Center= 4.6D-15, -4.3D-12, -3.4D-12, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.489740 1 Sb py 18 0.488105 1 Sb pz + 20 -0.324563 1 Sb py 21 -0.323479 1 Sb pz + 14 -0.266123 1 Sb py 15 -0.265234 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.416121D-01 + MO Center= -4.8D-14, -5.7D-11, -5.0D-11, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.173151 1 Sb s 5 -1.885357 1 Sb s + 34 -1.315520 1 Sb dxx 37 -1.315520 1 Sb dyy + 39 -1.315520 1 Sb dzz 28 -0.524871 1 Sb dxx + 31 -0.524871 1 Sb dyy 33 -0.524871 1 Sb dzz + 4 -0.439100 1 Sb s 3 -0.347438 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.920190D-01 + MO Center= 4.2D-14, -4.3D-16, -6.2D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.321119 1 Sb px 19 1.291674 1 Sb px + 13 -0.468195 1 Sb px 10 0.203591 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.920190D-01 + MO Center= -1.1D-16, 3.5D-12, -3.6D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.932603 1 Sb py 18 -0.935739 1 Sb pz + 20 0.911817 1 Sb py 21 -0.914883 1 Sb pz + 14 -0.330508 1 Sb py 15 0.331619 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.920190D-01 + MO Center= 5.0D-16, 5.4D-11, 5.4D-11, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.935739 1 Sb py 18 0.932603 1 Sb pz + 20 0.914883 1 Sb py 21 0.911817 1 Sb pz + 14 -0.331619 1 Sb py 15 -0.330508 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 3.347241D-01 + MO Center= -1.3D-13, 3.5D-13, -3.0D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.409139 1 Sb dxy 36 -1.059539 1 Sb dxz + 29 -0.441419 1 Sb dxy 38 0.393289 1 Sb dyz + 30 0.331905 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.347241D-01 + MO Center= -1.6D-13, -1.6D-13, -6.8D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.226847 1 Sb dyz 36 1.201344 1 Sb dxz + 35 0.560885 1 Sb dxy 32 -0.384316 1 Sb dyz + 30 -0.376327 1 Sb dxz 29 -0.175700 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 3.347241D-01 + MO Center= 2.8D-13, -1.8D-13, -5.2D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.266152 1 Sb dyz 35 -0.981176 1 Sb dxy + 36 -0.834939 1 Sb dxz 32 -0.396628 1 Sb dyz + 29 0.307358 1 Sb dxy 30 0.261549 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.347241D-01 + MO Center= 3.0D-15, 3.4D-15, -1.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.919912 1 Sb dxx 37 -0.885472 1 Sb dyy + 28 -0.288167 1 Sb dxx 31 0.277378 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 3.347241D-01 + MO Center= -2.9D-14, 2.7D-16, -1.0D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.042339 1 Sb dzz 37 -0.550996 1 Sb dyy + 34 -0.491343 1 Sb dxx 33 -0.326518 1 Sb dzz + 31 0.172602 1 Sb dyy 28 0.153916 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.251307D-01 + MO Center= 1.9D-16, 2.3D-12, 2.5D-12, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.669629 1 Sb s 34 -2.587535 1 Sb dxx + 37 -2.587535 1 Sb dyy 39 -2.587535 1 Sb dzz + 28 -1.072347 1 Sb dxx 31 -1.072347 1 Sb dyy + 33 -1.072347 1 Sb dzz 5 0.849626 1 Sb s + 4 -0.576105 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 13 + overlap 1.000 1.000 0.996 0.946 0.942 1.000 0.909 0.782 0.867 0.606 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 13 10 14 15 16 18 17 19 21 + overlap 0.516 0.787 0.837 0.758 1.000 0.795 0.748 0.798 0.850 0.912 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 23 22 24 26 27 25 28 29 31 + overlap 0.797 0.765 0.819 1.000 0.785 0.787 0.970 1.000 0.961 0.916 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 33 34 35 36 37 38 39 + overlap 0.907 0.837 0.674 0.833 0.974 0.974 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.09E-4 3.11E-4 3.12E-4 5.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.13 0.17 0.18 0.19 0.19 0.19 0.19 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.2 1.2 1.2 1.2 0.19 0.0 0.0 0.0 +dft:xcrho 54 63 78 0.17 0.18 0.19 0.17 0.18 0.20 2.50E-3 0.0 0.0 0.0 +dft:tabcd 53 62 78 0.23 0.24 0.26 0.24 0.25 0.27 3.42E-3 0.0 0.0 0.0 +dft:ebf 54 63 78 6.30E-2 6.55E-2 7.20E-2 6.10E-2 6.47E-2 7.37E-2 9.45E-4 0.0 0.0 0.0 +dft:excf 53 62 78 1.80E-2 2.17E-2 2.30E-2 1.93E-2 2.12E-2 2.25E-2 2.89E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 3.32E-3 3.32E-3 3.32E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.91E-5 5.16E-5 5.63E-5 9.38E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.92E-3 1.92E-3 1.92E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 6 6 6 7.00E-3 7.00E-3 7.00E-3 6.15E-3 6.15E-3 6.15E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.2 1.2 1.2 1.2 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 7.00E-3 7.00E-3 7.00E-3 5.79E-3 5.89E-3 5.93E-3 6.52E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 9.75E-3 1.20E-2 1.38E-2 1.38E-2 1.38E-2 1.38E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 4.00D-05s + + + Task times cpu: 1.4s wall: 1.4s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F T T F 0.000000 1.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F T 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 T T F F F 1.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + BOP Method XC Functional + Becke 1988 Exchange Functional 1.000 + OP_Becke88 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 128.6 + Time prior to 1st pass: 128.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.1716160633 -6.32D+03 1.95D-02 8.31D-01 128.8 + 9.01D-03 8.29D-01 + d= 0,ls=0.0,diis 2 -6315.1883747173 -1.68D-02 9.15D-03 4.67D-03 129.0 + 5.05D-03 2.69D-03 + d= 0,ls=0.0,diis 3 -6315.1906308476 -2.26D-03 3.17D-03 2.19D-03 129.2 + 1.90D-03 1.60D-03 + d= 0,ls=0.0,diis 4 -6315.1919367214 -1.31D-03 1.80D-04 3.44D-06 129.4 + 8.40D-05 1.64D-06 + d= 0,ls=0.0,diis 5 -6315.1919397026 -2.98D-06 6.16D-06 3.39D-09 129.6 + 4.58D-06 1.50D-09 + d= 0,ls=0.0,diis 6 -6315.1919397060 -3.47D-09 2.21D-07 4.32D-12 129.8 + 4.90D-08 1.54D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.191939706032 + One electron energy = -8692.127882673050 + Coulomb energy = 2543.014235906657 + Exchange-Corr. energy = -166.078292939639 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000073961 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.926314D+01 + MO Center= 1.2D-16, 3.9D-17, 6.0D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.932851 1 Sb dzz 25 -0.539993 1 Sb dyy + 23 0.516707 1 Sb dxy 22 -0.392857 1 Sb dxx + 24 0.181305 1 Sb dxz 26 0.154110 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.064622D+00 + MO Center= 2.9D-16, -3.7D-17, 1.4D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.198904 1 Sb s 3 0.695583 1 Sb s + 2 -0.265759 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.656229D+00 + MO Center= -3.4D-16, -6.3D-16, 5.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.103096 1 Sb pz 12 -0.654445 1 Sb pz + 14 0.382058 1 Sb py 11 -0.226668 1 Sb py + 9 -0.191805 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.656229D+00 + MO Center= -8.9D-16, 1.2D-15, 8.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.048470 1 Sb py 11 -0.622036 1 Sb py + 13 -0.400765 1 Sb px 15 -0.332009 1 Sb pz + 10 0.237766 1 Sb px 12 0.196974 1 Sb pz + 8 -0.182307 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.656229D+00 + MO Center= 5.4D-16, 2.7D-16, 7.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.096438 1 Sb px 10 -0.650495 1 Sb px + 14 0.353375 1 Sb py 11 -0.209650 1 Sb py + 15 -0.207559 1 Sb pz 7 -0.190648 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.294910D+00 + MO Center= 2.1D-15, 1.1D-15, 3.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.039103 1 Sb dxx 33 -0.576041 1 Sb dzz + 31 -0.463062 1 Sb dyy 22 -0.383806 1 Sb dxx + 29 -0.343971 1 Sb dxy 27 0.212768 1 Sb dzz + 25 0.171038 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.294910D+00 + MO Center= -7.1D-16, -4.3D-16, -2.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.727319 1 Sb dxy 23 -0.638007 1 Sb dxy + 30 0.336196 1 Sb dxz 33 -0.278568 1 Sb dzz + 32 -0.194902 1 Sb dyz 28 0.186719 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.294910D+00 + MO Center= -6.7D-16, 1.1D-15, -2.0D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.916376 1 Sb dyy 33 -0.815944 1 Sb dzz + 30 -0.503763 1 Sb dxz 25 -0.338475 1 Sb dyy + 27 0.301379 1 Sb dzz 29 -0.217110 1 Sb dxy + 32 0.210563 1 Sb dyz 24 0.186071 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.294910D+00 + MO Center= 7.6D-16, -3.0D-16, -4.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.519231 1 Sb dxz 32 -0.784524 1 Sb dyz + 24 -0.561147 1 Sb dxz 29 -0.476718 1 Sb dxy + 26 0.289774 1 Sb dyz 31 0.249985 1 Sb dyy + 33 -0.222673 1 Sb dzz 23 0.176082 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.294910D+00 + MO Center= 1.9D-16, 3.6D-16, 3.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.636487 1 Sb dyz 30 0.834247 1 Sb dxz + 26 -0.604457 1 Sb dyz 24 -0.308140 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-4.492967D-01 + MO Center= -6.3D-15, 7.6D-16, 2.1D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.680997 1 Sb s 4 0.530666 1 Sb s + 6 0.405418 1 Sb s 3 0.242062 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.901351D-01 + MO Center= 1.6D-14, 2.6D-15, -2.6D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.783272 1 Sb pz 15 -0.392036 1 Sb pz + 17 0.303125 1 Sb py 16 -0.286114 1 Sb px + 21 -0.223466 1 Sb pz 12 0.177369 1 Sb pz + 14 -0.151717 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-1.901351D-01 + MO Center= -3.9D-15, 2.2D-15, 5.6D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.741847 1 Sb px 17 0.479172 1 Sb py + 13 -0.371302 1 Sb px 14 -0.239831 1 Sb py + 19 -0.211648 1 Sb px 10 0.167988 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-1.901351D-01 + MO Center= -1.9D-14, 4.4D-14, 3.0D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.682474 1 Sb py 18 -0.407956 1 Sb pz + 16 -0.393780 1 Sb px 14 -0.341585 1 Sb py + 15 0.204186 1 Sb pz 13 0.197091 1 Sb px + 20 -0.194709 1 Sb py 11 0.154544 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 8.114242D-02 + MO Center= -5.4D-15, 2.3D-14, -4.8D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.872032 1 Sb s 5 -1.909459 1 Sb s + 34 -1.175380 1 Sb dxx 37 -1.175380 1 Sb dyy + 39 -1.175380 1 Sb dzz 28 -0.471630 1 Sb dxx + 31 -0.471630 1 Sb dyy 33 -0.471630 1 Sb dzz + 4 -0.406053 1 Sb s 3 -0.343846 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.172365D-01 + MO Center= 7.8D-15, -6.7D-14, 2.8D-15, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.337446 1 Sb py 17 1.189933 1 Sb py + 14 -0.401986 1 Sb py 11 0.174397 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.172365D-01 + MO Center= 1.9D-13, 4.5D-14, 3.6D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.152646 1 Sb pz 18 1.025516 1 Sb pz + 19 0.679510 1 Sb px 16 0.604563 1 Sb px + 15 -0.346442 1 Sb pz 13 -0.204235 1 Sb px + 20 0.154894 1 Sb py 12 0.150300 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.172365D-01 + MO Center= -2.0D-13, -7.7D-15, 1.4D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.157512 1 Sb px 16 1.029844 1 Sb px + 21 -0.687693 1 Sb pz 18 -0.611844 1 Sb pz + 13 -0.347905 1 Sb px 15 0.206695 1 Sb pz + 10 0.150934 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.027332D-01 + MO Center= -1.3D-16, -4.5D-14, -5.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.949732 1 Sb dzz 37 -0.844553 1 Sb dyy + 33 -0.309759 1 Sb dzz 31 0.275455 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 2.027332D-01 + MO Center= 5.6D-15, 5.9D-15, -5.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.973449 1 Sb dxx 37 -0.581620 1 Sb dyy + 36 -0.515065 1 Sb dxz 39 -0.391829 1 Sb dzz + 35 -0.342320 1 Sb dxy 28 -0.317495 1 Sb dxx + 31 0.189698 1 Sb dyy 30 0.167991 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.027332D-01 + MO Center= 1.2D-14, 1.7D-16, -1.0D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.507884 1 Sb dxz 35 -0.940319 1 Sb dxy + 30 -0.491803 1 Sb dxz 29 0.306689 1 Sb dxy + 24 0.165903 1 Sb dxz 34 0.158677 1 Sb dxx + 38 0.156609 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.027332D-01 + MO Center= 2.8D-15, -1.5D-15, -6.6D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.501579 1 Sb dxy 36 0.834700 1 Sb dxz + 29 -0.489747 1 Sb dxy 34 0.320502 1 Sb dxx + 30 -0.272241 1 Sb dxz 37 -0.180254 1 Sb dyy + 23 0.165209 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.027332D-01 + MO Center= -2.6D-16, -2.8D-15, -1.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.798691 1 Sb dyz 32 -0.586651 1 Sb dyz + 26 0.197899 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 7.057609D-01 + MO Center= -1.5D-15, -6.4D-16, 1.2D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.885591 1 Sb s 34 -2.620911 1 Sb dxx + 37 -2.620911 1 Sb dyy 39 -2.620911 1 Sb dzz + 28 -1.005595 1 Sb dxx 31 -1.005595 1 Sb dyy + 33 -1.005595 1 Sb dzz 5 0.668838 1 Sb s + 4 -0.434269 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.926081D+01 + MO Center= 1.2D-16, -1.7D-16, 1.3D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.848293 1 Sb dyy 24 -0.767044 1 Sb dxz + 27 -0.454546 1 Sb dzz 22 -0.393747 1 Sb dxx + 26 -0.329882 1 Sb dyz 23 -0.310351 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.059375D+00 + MO Center= -1.9D-16, -7.4D-17, 1.4D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.193626 1 Sb s 3 0.695109 1 Sb s + 2 -0.265749 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.650734D+00 + MO Center= 1.0D-17, 2.8D-16, 3.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.072392 1 Sb py 11 -0.636082 1 Sb py + 15 -0.469776 1 Sb pz 12 0.278644 1 Sb pz + 8 -0.186413 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.650734D+00 + MO Center= -1.8D-16, -1.7D-16, -1.5D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.069575 1 Sb pz 12 -0.634411 1 Sb pz + 14 0.471177 1 Sb py 11 -0.279475 1 Sb py + 9 -0.185923 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.650734D+00 + MO Center= 1.5D-16, 9.3D-17, 5.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.168194 1 Sb px 10 -0.692906 1 Sb px + 7 -0.203066 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.285528D+00 + MO Center= 1.4D-15, 5.5D-17, 1.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.050615 1 Sb dxx 33 -0.641953 1 Sb dzz + 31 -0.408662 1 Sb dyy 22 -0.387945 1 Sb dxx + 27 0.237044 1 Sb dzz 25 0.150900 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.285528D+00 + MO Center= -1.1D-18, -6.8D-16, 9.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.949064 1 Sb dyy 33 -0.817340 1 Sb dzz + 29 0.429884 1 Sb dxy 25 -0.350446 1 Sb dyy + 27 0.301807 1 Sb dzz 32 -0.179462 1 Sb dyz + 23 -0.158737 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.285528D+00 + MO Center= -2.2D-16, 6.7D-16, 4.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.748326 1 Sb dxy 23 -0.645578 1 Sb dxy + 30 0.307516 1 Sb dxz 32 0.284011 1 Sb dyz + 33 0.210287 1 Sb dzz 31 -0.185698 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.285528D+00 + MO Center= -2.2D-17, -1.5D-16, 2.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.573472 1 Sb dxz 32 0.848253 1 Sb dyz + 24 -0.581012 1 Sb dxz 29 -0.374520 1 Sb dxy + 26 -0.313221 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.285528D+00 + MO Center= -7.9D-17, 1.9D-16, 2.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.594870 1 Sb dyz 30 -0.901515 1 Sb dxz + 26 -0.588913 1 Sb dyz 24 0.332889 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-3.946906D-01 + MO Center= -6.0D-15, -7.3D-16, 1.9D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.653941 1 Sb s 4 0.573885 1 Sb s + 6 0.473202 1 Sb s 3 0.244002 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.358880D-01 + MO Center= 7.9D-15, -2.8D-15, 5.7D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.738627 1 Sb px 17 -0.378548 1 Sb py + 13 -0.374682 1 Sb px 19 -0.264242 1 Sb px + 14 0.192026 1 Sb py 10 0.169577 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-1.358880D-01 + MO Center= 1.1D-14, -3.2D-15, 1.1D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.751892 1 Sb py 14 -0.381411 1 Sb py + 16 0.358895 1 Sb px 20 -0.268987 1 Sb py + 13 -0.182056 1 Sb px 11 0.172623 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-1.358880D-01 + MO Center= -6.4D-15, -1.5D-15, -7.7D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.819629 1 Sb pz 15 -0.415772 1 Sb pz + 21 -0.293220 1 Sb pz 16 0.191956 1 Sb px + 12 0.188174 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.116109D-01 + MO Center= -4.3D-14, -3.0D-14, 1.3D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.928063 1 Sb s 5 -1.892502 1 Sb s + 34 -1.203149 1 Sb dxx 37 -1.203149 1 Sb dyy + 39 -1.203149 1 Sb dzz 28 -0.497728 1 Sb dxx + 31 -0.497728 1 Sb dyy 33 -0.497728 1 Sb dzz + 4 -0.443507 1 Sb s 3 -0.347304 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.480351D-01 + MO Center= 2.2D-15, 7.6D-15, 1.8D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.063279 1 Sb pz 18 0.978011 1 Sb pz + 20 0.704594 1 Sb py 17 0.648090 1 Sb py + 19 0.400448 1 Sb px 16 0.368335 1 Sb px + 15 -0.333848 1 Sb pz 14 -0.221228 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.480351D-01 + MO Center= 1.7D-15, 2.2D-14, -2.1D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.121533 1 Sb py 17 1.031594 1 Sb py + 21 -0.726309 1 Sb pz 18 -0.668064 1 Sb pz + 14 -0.352139 1 Sb py 15 0.228046 1 Sb pz + 11 0.152896 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.480351D-01 + MO Center= 3.7D-14, -3.8D-15, -1.3D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.274756 1 Sb px 16 1.172530 1 Sb px + 13 -0.400247 1 Sb px 21 -0.359563 1 Sb pz + 18 -0.330729 1 Sb pz 20 -0.181889 1 Sb py + 10 0.173784 1 Sb px 17 -0.167302 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.588946D-01 + MO Center= 6.0D-16, -7.9D-15, -8.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.570509 1 Sb dyz 32 -0.501696 1 Sb dyz + 34 -0.455111 1 Sb dxx 37 0.331454 1 Sb dyy + 36 0.295177 1 Sb dxz 35 -0.210410 1 Sb dxy + 26 0.168890 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 2.588946D-01 + MO Center= 2.4D-15, 1.8D-14, -2.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.950650 1 Sb dyy 39 -0.738756 1 Sb dzz + 35 0.382871 1 Sb dxy 38 -0.332091 1 Sb dyz + 31 -0.303683 1 Sb dyy 33 0.235994 1 Sb dzz + 34 -0.211895 1 Sb dxx + + Vector 34 Occ=0.000000D+00 E= 2.588946D-01 + MO Center= 1.2D-15, 5.6D-15, -1.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.905266 1 Sb dxx 39 -0.703617 1 Sb dzz + 38 0.649315 1 Sb dyz 36 0.360052 1 Sb dxz + 28 -0.289185 1 Sb dxx 33 0.224769 1 Sb dzz + 32 -0.207422 1 Sb dyz 37 -0.201649 1 Sb dyy + + Vector 35 Occ=0.000000D+00 E= 2.588946D-01 + MO Center= -1.3D-15, 1.2D-15, -5.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.725825 1 Sb dxz 30 -0.551311 1 Sb dxz + 38 -0.459060 1 Sb dyz 24 0.185592 1 Sb dxz + 35 -0.156769 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.588946D-01 + MO Center= -7.7D-15, -5.2D-15, -1.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.745365 1 Sb dxy 29 -0.557553 1 Sb dxy + 38 0.230932 1 Sb dyz 36 0.224561 1 Sb dxz + 23 0.187693 1 Sb dxy 39 0.170454 1 Sb dzz + 37 -0.164659 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.443052D-01 + MO Center= 5.8D-16, -4.4D-16, 2.8D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.834785 1 Sb s 34 -2.607351 1 Sb dxx + 37 -2.607351 1 Sb dyy 39 -2.607351 1 Sb dzz + 28 -0.990814 1 Sb dxx 31 -0.990814 1 Sb dyy + 33 -0.990814 1 Sb dzz 5 0.668206 1 Sb s + 4 -0.417451 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 3 6 8 9 7 11 + overlap 1.000 1.000 0.718 0.692 0.673 1.000 0.929 0.930 0.999 0.561 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 12 10 13 15 17 16 18 19 21 + overlap 0.645 0.594 0.612 0.632 1.000 0.997 0.944 0.948 0.968 0.859 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 23 22 24 27 26 25 28 30 29 + overlap 0.883 0.743 0.799 1.000 0.805 0.822 0.652 1.000 0.881 0.892 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 33 34 35 36 32 37 38 39 + overlap 0.952 0.919 0.731 0.803 0.865 0.862 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7504 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.02E-4 3.05E-4 3.06E-4 5.10E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:xcrho 48 63 90 0.18 0.18 0.19 0.18 0.18 0.19 2.08E-3 0.0 0.0 0.0 +dft:tabcd 48 62 90 0.24 0.25 0.26 0.24 0.25 0.26 2.86E-3 0.0 0.0 0.0 +dft:ebf 48 63 90 5.60E-2 6.22E-2 6.80E-2 6.03E-2 6.38E-2 6.80E-2 7.55E-4 0.0 0.0 0.0 +dft:excf 48 62 90 2.00E-2 2.35E-2 2.70E-2 2.25E-2 2.37E-2 2.50E-2 2.78E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.75E-3 4.00E-3 3.32E-3 3.32E-3 3.32E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.70E-5 5.10E-5 5.60E-5 9.34E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.75E-3 3.00E-3 1.94E-3 1.94E-3 1.94E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 6.75E-3 7.00E-3 6.15E-3 6.15E-3 6.15E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.50E-3 5.00E-3 5.68E-3 5.79E-3 5.83E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 9.25E-3 1.10E-2 1.29E-2 1.29E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 8.00D-05s + + + Task times cpu: 1.4s wall: 1.4s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.428000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F T F F F 1.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F T 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.572000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.428 + mPW91 Exchange Functional 0.572 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 130.0 + Time prior to 1st pass: 130.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.6358759004 -6.32D+03 1.50D-02 2.70D-01 130.2 + 6.35D-03 2.61D-01 + d= 0,ls=0.0,diis 2 -6315.6534646066 -1.76D-02 2.43D-03 1.87D-03 130.4 + 2.48D-03 1.17D-03 + d= 0,ls=0.0,diis 3 -6315.6541880821 -7.23D-04 7.79D-04 1.55D-04 130.6 + 5.36D-04 1.57D-04 + d= 0,ls=0.0,diis 4 -6315.6542550347 -6.70D-05 9.60D-05 7.38D-07 130.8 + 1.25D-04 7.76D-07 + d= 0,ls=0.0,diis 5 -6315.6542561881 -1.15D-06 1.08D-05 6.94D-09 131.0 + 2.22D-05 2.35D-08 + d= 0,ls=0.0,diis 6 -6315.6542562103 -2.22D-08 6.16D-07 6.59D-11 131.2 + 8.78D-07 3.65D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.654256210303 + One electron energy = -8692.914575018038 + Coulomb energy = 2543.843409060225 + Exchange-Corr. energy = -166.583090252492 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000063248 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.996246D+01 + MO Center= -9.9D-17, 1.5D-16, -2.9D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.956143 1 Sb dzz 25 -0.625177 1 Sb dyy + 26 0.338920 1 Sb dyz 22 -0.330966 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-5.529085D+00 + MO Center= -3.4D-16, 3.6D-16, 1.2D-14, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.192639 1 Sb s 3 0.698142 1 Sb s + 2 -0.263077 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.030698D+00 + MO Center= -4.6D-15, -1.8D-15, -2.5D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.999398 1 Sb pz 12 -0.591118 1 Sb pz + 13 0.571236 1 Sb px 10 -0.337871 1 Sb px + 14 0.214093 1 Sb py 9 -0.173027 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.030698D+00 + MO Center= 4.4D-15, 1.6D-15, 2.5D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.957136 1 Sb px 15 -0.609103 1 Sb pz + 10 -0.566121 1 Sb px 12 0.360269 1 Sb pz + 14 0.289529 1 Sb py 11 -0.171249 1 Sb py + 7 -0.165710 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.030698D+00 + MO Center= -2.7D-16, -2.1D-16, 4.8D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.114128 1 Sb py 11 -0.658978 1 Sb py + 13 -0.358501 1 Sb px 10 0.212044 1 Sb px + 8 -0.192891 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.494438D+00 + MO Center= 1.6D-15, -2.0D-16, -5.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.999654 1 Sb dyy 28 -0.757968 1 Sb dxx + 25 -0.367653 1 Sb dyy 30 0.339974 1 Sb dxz + 22 0.278766 1 Sb dxx 33 -0.241685 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.494438D+00 + MO Center= -2.0D-15, 5.7D-16, -5.5D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.761055 1 Sb dxz 24 -0.647682 1 Sb dxz + 32 -0.334818 1 Sb dyz 31 -0.220834 1 Sb dyy + 33 0.184106 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.494438D+00 + MO Center= 5.9D-16, 1.0D-15, -2.8D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.707425 1 Sb dyz 26 -0.627958 1 Sb dyz + 29 -0.425967 1 Sb dxy 30 0.364282 1 Sb dxz + 33 -0.196281 1 Sb dzz 28 0.194423 1 Sb dxx + 23 0.156662 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.494438D+00 + MO Center= 4.2D-16, -2.1D-16, -2.9D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.902857 1 Sb dzz 29 0.848326 1 Sb dxy + 28 0.646258 1 Sb dxx 27 0.332054 1 Sb dzz + 23 -0.311998 1 Sb dxy 31 0.256599 1 Sb dyy + 22 -0.237681 1 Sb dxx 32 -0.181891 1 Sb dyz + 30 0.179115 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.494438D+00 + MO Center= -5.2D-16, -7.2D-16, -8.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.574649 1 Sb dxy 23 -0.579126 1 Sb dxy + 32 0.566023 1 Sb dyz 33 0.425894 1 Sb dzz + 28 -0.309928 1 Sb dxx 26 -0.208172 1 Sb dyz + 27 -0.156636 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.754892D-01 + MO Center= -8.6D-15, 7.1D-15, 4.8D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.670106 1 Sb s 4 0.481754 1 Sb s + 6 0.408024 1 Sb s 3 0.233399 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.706912D-01 + MO Center= -9.3D-14, -1.2D-14, 2.7D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.866901 1 Sb px 13 -0.431050 1 Sb px + 19 -0.224438 1 Sb px 18 0.218652 1 Sb pz + 10 0.194230 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-2.706912D-01 + MO Center= 2.3D-15, 1.9D-13, 1.7D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.747518 1 Sb py 18 -0.508448 1 Sb pz + 14 -0.371688 1 Sb py 15 0.252816 1 Sb pz + 20 -0.193530 1 Sb py 11 0.167482 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-2.706912D-01 + MO Center= 8.5D-14, -1.7D-13, 1.4D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.714928 1 Sb pz 17 0.490452 1 Sb py + 15 -0.355484 1 Sb pz 16 -0.256485 1 Sb px + 14 -0.243868 1 Sb py 21 -0.185093 1 Sb pz + 12 0.160180 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.201933D-01 + MO Center= 1.3D-13, 2.0D-13, -3.2D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.991736 1 Sb s 5 -1.912722 1 Sb s + 34 -1.230365 1 Sb dxx 37 -1.230365 1 Sb dyy + 39 -1.230365 1 Sb dzz 28 -0.481863 1 Sb dxx + 31 -0.481863 1 Sb dyy 33 -0.481863 1 Sb dzz + 4 -0.399845 1 Sb s 3 -0.344487 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.554098D-01 + MO Center= 5.7D-16, -8.6D-15, -1.2D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.347359 1 Sb pz 18 1.183068 1 Sb pz + 15 -0.397104 1 Sb pz 12 0.171503 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.554098D-01 + MO Center= 4.6D-14, -7.5D-14, -9.1D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.133658 1 Sb py 17 0.995425 1 Sb py + 19 -0.729676 1 Sb px 16 -0.640703 1 Sb px + 14 -0.334121 1 Sb py 13 0.215056 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.554098D-01 + MO Center= -1.9D-13, -1.2D-13, -9.3D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.136300 1 Sb px 16 0.997744 1 Sb px + 20 0.728148 1 Sb py 17 0.639360 1 Sb py + 13 -0.334899 1 Sb px 14 -0.214605 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.469410D-01 + MO Center= 6.0D-14, 1.8D-14, -2.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.717266 1 Sb dxy 29 -0.555654 1 Sb dxy + 38 -0.530984 1 Sb dyz 23 0.186556 1 Sb dxy + 36 -0.176222 1 Sb dxz 32 0.171810 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 2.469410D-01 + MO Center= -2.5D-14, -3.6D-14, -1.8D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.407738 1 Sb dxz 38 1.032156 1 Sb dyz + 35 0.463605 1 Sb dxy 30 -0.455500 1 Sb dxz + 32 -0.333974 1 Sb dyz 24 0.152931 1 Sb dxz + 29 -0.150008 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.469410D-01 + MO Center= -2.6D-14, 2.2D-14, -1.9D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.383731 1 Sb dyz 36 -1.117685 1 Sb dxz + 32 -0.447732 1 Sb dyz 30 0.361648 1 Sb dxz + 35 0.313159 1 Sb dxy 26 0.150323 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.469410D-01 + MO Center= 5.7D-15, -8.5D-15, -3.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.027431 1 Sb dyy 34 -0.667952 1 Sb dxx + 39 -0.359479 1 Sb dzz 31 -0.332445 1 Sb dyy + 28 0.216129 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 2.469410D-01 + MO Center= 7.7D-15, -2.1D-15, -2.0D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.978830 1 Sb dzz 34 -0.800733 1 Sb dxx + 33 -0.316719 1 Sb dzz 28 0.259092 1 Sb dxx + 37 -0.178097 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.811047D-01 + MO Center= -1.4D-15, -4.7D-16, 3.0D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.821879 1 Sb s 34 -2.619197 1 Sb dxx + 37 -2.619197 1 Sb dyy 39 -2.619197 1 Sb dzz + 28 -1.065961 1 Sb dxx 31 -1.065961 1 Sb dyy + 33 -1.065961 1 Sb dzz 5 0.780484 1 Sb s + 4 -0.543828 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.995968D+01 + MO Center= -3.2D-17, 1.8D-16, -4.0D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.908493 1 Sb dzz 25 -0.768583 1 Sb dyy + 26 0.225188 1 Sb dyz 23 0.195070 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.519643D+00 + MO Center= -3.2D-16, 2.3D-16, 1.3D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.183649 1 Sb s 3 0.697349 1 Sb s + 2 -0.262951 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.019698D+00 + MO Center= -1.2D-16, -2.3D-17, 1.9D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.034848 1 Sb pz 12 -0.612047 1 Sb pz + 14 0.529871 1 Sb py 11 -0.313385 1 Sb py + 9 -0.179155 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.019698D+00 + MO Center= 4.0D-16, 4.1D-17, 1.5D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.162346 1 Sb px 10 -0.687454 1 Sb px + 7 -0.201228 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.019698D+00 + MO Center= -5.5D-17, -5.6D-17, 1.8D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.043784 1 Sb py 11 -0.617332 1 Sb py + 15 -0.530998 1 Sb pz 12 0.314052 1 Sb pz + 8 -0.180702 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.482484D+00 + MO Center= 9.9D-17, -2.0D-16, -2.7D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.061950 1 Sb dyy 33 -0.541900 1 Sb dzz + 28 -0.520050 1 Sb dxx 25 -0.390413 1 Sb dyy + 27 0.199223 1 Sb dzz 22 0.191190 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.482484D+00 + MO Center= 2.5D-16, 5.1D-16, -8.2D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.922155 1 Sb dxx 33 -0.915191 1 Sb dzz + 22 -0.339019 1 Sb dxx 27 0.336459 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.482484D+00 + MO Center= 5.3D-17, 6.4D-16, -7.7D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.831413 1 Sb dxz 24 -0.673297 1 Sb dxz + 29 -0.162657 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.482484D+00 + MO Center= -5.2D-16, -4.6D-16, -8.1D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.832122 1 Sb dxy 23 -0.673557 1 Sb dxy + 30 0.167440 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.482484D+00 + MO Center= 6.6D-16, -8.9D-16, -8.4D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.829345 1 Sb dyz 26 -0.672536 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-4.464804D-01 + MO Center= 6.7D-15, -2.7D-15, -1.3D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.657915 1 Sb s 4 0.534592 1 Sb s + 6 0.470629 1 Sb s 3 0.238606 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-7.704357D-02 + MO Center= 1.2D-14, 2.8D-15, -3.3D-13, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.708399 1 Sb px 19 -0.384681 1 Sb px + 13 -0.374562 1 Sb px 17 -0.231342 1 Sb py + 10 0.169546 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-7.704357D-02 + MO Center= 1.2D-14, 5.4D-14, -3.2D-13, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.707692 1 Sb py 20 -0.384297 1 Sb py + 14 -0.374188 1 Sb py 16 0.230880 1 Sb px + 11 0.169377 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-7.704357D-02 + MO Center= -2.2D-14, -4.8D-14, 8.3D-13, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.744387 1 Sb pz 21 -0.404223 1 Sb pz + 15 -0.393590 1 Sb pz 12 0.178159 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.526546D-01 + MO Center= 2.5D-14, -5.4D-14, -4.6D-12, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.138340 1 Sb s 5 -1.877554 1 Sb s + 34 -1.297862 1 Sb dxx 37 -1.297862 1 Sb dyy + 39 -1.297862 1 Sb dzz 28 -0.524744 1 Sb dxx + 31 -0.524744 1 Sb dyy 33 -0.524744 1 Sb dzz + 4 -0.443060 1 Sb s 3 -0.345989 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.959491D-01 + MO Center= 1.4D-16, 8.9D-15, 3.3D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.309286 1 Sb py 17 1.291386 1 Sb py + 14 -0.451744 1 Sb py 11 0.196117 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.959491D-01 + MO Center= 3.7D-14, -1.4D-15, 3.4D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.309230 1 Sb px 16 1.291331 1 Sb px + 13 -0.451725 1 Sb px 10 0.196108 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.959491D-01 + MO Center= -6.9D-14, 4.2D-14, 4.6D-12, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.309265 1 Sb pz 18 1.291365 1 Sb pz + 15 -0.451736 1 Sb pz 12 0.196113 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 3.312691D-01 + MO Center= 1.1D-14, 1.4D-13, 2.0D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.496049 1 Sb dxz 35 1.008812 1 Sb dxy + 30 -0.467488 1 Sb dxz 29 -0.315235 1 Sb dxy + 24 0.156388 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.312691D-01 + MO Center= 2.7D-14, -1.4D-13, 9.6D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.490691 1 Sb dxy 36 -1.012337 1 Sb dxz + 29 -0.465813 1 Sb dxy 30 0.316337 1 Sb dxz + 23 0.155828 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 3.312691D-01 + MO Center= -2.5D-14, -9.1D-16, 3.0D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.799964 1 Sb dyz 32 -0.562456 1 Sb dyz + 26 0.188157 1 Sb dyz 35 -0.152133 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.312691D-01 + MO Center= 4.7D-15, 4.6D-16, 5.4D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.030711 1 Sb dyy 34 -0.653124 1 Sb dxx + 39 -0.377587 1 Sb dzz 31 -0.322078 1 Sb dyy + 28 0.204089 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 3.312691D-01 + MO Center= -1.7D-14, 1.0D-15, 3.5D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.972156 1 Sb dzz 34 -0.813078 1 Sb dxx + 33 -0.303781 1 Sb dzz 28 0.254072 1 Sb dxx + 37 -0.159079 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 8.206791D-01 + MO Center= -2.6D-16, 2.7D-16, 1.7D-14, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.694262 1 Sb s 34 -2.588761 1 Sb dxx + 37 -2.588761 1 Sb dyy 39 -2.588761 1 Sb dzz + 28 -1.051072 1 Sb dxx 31 -1.051072 1 Sb dyy + 33 -1.051072 1 Sb dzz 5 0.811418 1 Sb s + 4 -0.536801 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 9 7 7 11 + overlap 1.000 1.000 0.824 0.659 0.803 1.000 0.879 0.713 0.693 0.877 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 13 14 15 16 17 18 19 21 + overlap 0.677 0.756 0.802 0.965 1.000 0.896 0.864 0.868 0.934 0.954 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 23 20 22 24 25 26 27 28 31 29 + overlap 0.934 0.819 0.868 1.000 0.860 0.757 0.766 1.000 0.990 0.839 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 33 32 34 35 36 37 38 39 + overlap 0.840 0.819 0.816 0.748 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7509 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.04E-4 3.07E-4 3.09E-4 5.15E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.19 0.0 0.0 0.0 +dft:xcrho 48 61 72 0.17 0.18 0.19 0.17 0.18 0.18 2.53E-3 0.0 0.0 0.0 +dft:tabcd 48 61 72 0.24 0.25 0.25 0.24 0.25 0.25 3.53E-3 0.0 0.0 0.0 +dft:ebf 48 61 72 5.70E-2 6.27E-2 6.90E-2 6.20E-2 6.38E-2 6.56E-2 9.12E-4 0.0 0.0 0.0 +dft:excf 48 61 72 5.90E-2 6.07E-2 6.30E-2 5.66E-2 6.03E-2 6.37E-2 8.85E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 3.32E-3 3.32E-3 3.32E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.84E-5 5.06E-5 5.53E-5 9.22E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.50E-3 2.00E-3 1.93E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.25E-3 6.00E-3 6.13E-3 6.13E-3 6.13E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 6.25E-3 7.00E-3 5.68E-3 5.79E-3 5.84E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 1.00E-2 1.30E-2 1.26E-2 1.26E-2 1.26E-2 1.26E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 7.88D-05s + + + Task times cpu: 1.4s wall: 1.4s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.310000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.690000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F T 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MPW1B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.310 + mPW91 Exchange Functional 0.690 + B95 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 131.4 + Time prior to 1st pass: 131.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6316.0121911967 -6.32D+03 1.66D-02 3.85D-01 131.6 + 7.07D-03 3.77D-01 + d= 0,ls=0.0,diis 2 -6316.0295037401 -1.73D-02 3.82D-03 2.47D-03 131.9 + 3.53D-03 1.83D-03 + d= 0,ls=0.0,diis 3 -6316.0306686226 -1.16D-03 1.22D-03 4.17D-04 132.1 + 8.21D-04 3.75D-04 + d= 0,ls=0.0,diis 4 -6316.0308608175 -1.92D-04 6.90D-05 2.24D-07 132.3 + 9.06D-05 3.38D-07 + d= 0,ls=0.0,diis 5 -6316.0308613499 -5.32D-07 6.63D-06 7.21D-09 132.6 + 2.24D-05 2.02D-08 + d= 0,ls=0.0,diis 6 -6316.0308613668 -1.69D-08 4.11D-07 2.52D-11 132.8 + 3.46D-07 4.24D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6316.030861366752 + One electron energy = -8692.906905565314 + Coulomb energy = 2543.831572487886 + Exchange-Corr. energy = -166.955528289323 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000065265 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.976991D+01 + MO Center= 1.1D-15, -6.0D-16, 1.4D-15, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.804770 1 Sb dxy 26 0.725564 1 Sb dyz + 22 0.703679 1 Sb dxx 24 0.547537 1 Sb dxz + 25 -0.359489 1 Sb dyy 27 -0.344190 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.386433D+00 + MO Center= 7.6D-16, 3.6D-16, -1.9D-13, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.199851 1 Sb s 3 0.698384 1 Sb s + 2 -0.263672 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.917356D+00 + MO Center= 3.0D-15, 1.0D-14, -7.5D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.131936 1 Sb py 11 -0.669687 1 Sb py + 13 0.289566 1 Sb px 8 -0.196023 1 Sb py + 10 -0.171316 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-3.917356D+00 + MO Center= 4.3D-15, -1.2D-15, -7.5D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.133585 1 Sb px 10 -0.670662 1 Sb px + 14 -0.292552 1 Sb py 7 -0.196308 1 Sb px + 11 0.173082 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.917356D+00 + MO Center= -7.1D-15, -9.2D-15, 8.0D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.167851 1 Sb pz 12 -0.690935 1 Sb pz + 9 -0.202242 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.436928D+00 + MO Center= -1.6D-15, -1.2D-16, 5.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.917071 1 Sb dxx 31 -0.919017 1 Sb dyy + 22 -0.337416 1 Sb dxx 25 0.338132 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.436928D+00 + MO Center= -1.5D-15, 1.9D-16, 5.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.836023 1 Sb dxy 23 -0.675524 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.436928D+00 + MO Center= 1.6D-15, -2.3D-16, 4.0D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.642128 1 Sb dxz 32 0.826989 1 Sb dyz + 24 -0.604184 1 Sb dxz 26 -0.304272 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.436928D+00 + MO Center= 1.9D-15, -7.8D-16, 4.0D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.641791 1 Sb dyz 30 -0.826019 1 Sb dxz + 26 -0.604060 1 Sb dyz 24 0.303915 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.436928D+00 + MO Center= -1.9D-16, 5.7D-17, 5.3D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.061933 1 Sb dzz 28 -0.532921 1 Sb dxx + 31 -0.529012 1 Sb dyy 27 -0.390715 1 Sb dzz + 22 0.196077 1 Sb dxx 25 0.194638 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-5.323529D-01 + MO Center= 1.0D-14, -6.4D-16, -2.7D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.680488 1 Sb s 4 0.491065 1 Sb s + 6 0.412972 1 Sb s 3 0.236128 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.419495D-01 + MO Center= -1.0D-14, -1.3D-14, 1.7D-12, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.900865 1 Sb pz 15 -0.447716 1 Sb pz + 21 -0.237774 1 Sb pz 12 0.201793 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.419495D-01 + MO Center= 2.5D-15, 1.3D-14, -6.5D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.899760 1 Sb py 14 -0.447166 1 Sb py + 20 -0.237482 1 Sb py 11 0.201546 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-2.419495D-01 + MO Center= -2.4D-15, -3.0D-15, -6.5D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.899762 1 Sb px 13 -0.447168 1 Sb px + 19 -0.237483 1 Sb px 10 0.201546 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.107810D-01 + MO Center= 1.1D-13, 1.1D-14, -2.9D-11, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.967039 1 Sb s 5 -1.909648 1 Sb s + 34 -1.218443 1 Sb dxx 37 -1.218443 1 Sb dyy + 39 -1.218443 1 Sb dzz 28 -0.480393 1 Sb dxx + 31 -0.480393 1 Sb dyy 33 -0.480393 1 Sb dzz + 4 -0.400941 1 Sb s 3 -0.343802 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.439108D-01 + MO Center= 1.4D-12, 9.0D-13, 2.9D-11, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.347671 1 Sb pz 18 1.186376 1 Sb pz + 15 -0.398281 1 Sb pz 12 0.172101 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.439108D-01 + MO Center= -1.2D-12, -1.2D-12, 1.7D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.954314 1 Sb px 20 0.951695 1 Sb py + 16 0.840098 1 Sb px 17 0.837792 1 Sb py + 13 -0.282031 1 Sb px 14 -0.281257 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.439108D-01 + MO Center= -2.8D-13, 2.8D-13, 1.0D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.952480 1 Sb px 20 -0.956253 1 Sb py + 16 0.838484 1 Sb px 17 -0.841805 1 Sb py + 13 -0.281489 1 Sb px 14 0.282604 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.374323D-01 + MO Center= 2.3D-14, 2.2D-14, 6.0D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.417145 1 Sb dxz 38 1.119117 1 Sb dyz + 30 -0.457401 1 Sb dxz 32 -0.361209 1 Sb dyz + 24 0.153613 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.374323D-01 + MO Center= 3.6D-15, -3.5D-15, 5.9D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.417419 1 Sb dyz 36 -1.119372 1 Sb dxz + 32 -0.457490 1 Sb dyz 30 0.361291 1 Sb dxz + 26 0.153643 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 2.374323D-01 + MO Center= -8.0D-15, -3.3D-16, 1.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.805747 1 Sb dxy 29 -0.582827 1 Sb dxy + 23 0.195736 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.374323D-01 + MO Center= 9.1D-15, 3.1D-15, 8.6D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.042752 1 Sb dzz 34 -0.525728 1 Sb dxx + 37 -0.517024 1 Sb dyy 33 -0.336561 1 Sb dzz + 28 0.169685 1 Sb dxx 31 0.166876 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 2.374323D-01 + MO Center= 2.1D-15, -5.5D-15, -4.3D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.905567 1 Sb dyy 34 0.900539 1 Sb dxx + 31 0.292283 1 Sb dyy 28 -0.290660 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.557187D-01 + MO Center= -1.3D-16, -8.6D-16, -5.9D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.832064 1 Sb s 34 -2.618093 1 Sb dxx + 37 -2.618093 1 Sb dyy 39 -2.618093 1 Sb dzz + 28 -1.047902 1 Sb dxx 31 -1.047902 1 Sb dyy + 33 -1.047902 1 Sb dzz 5 0.749666 1 Sb s + 4 -0.513221 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.976726D+01 + MO Center= 2.5D-16, -8.9D-17, 3.4D-15, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.866039 1 Sb dxx 27 -0.809837 1 Sb dzz + 23 0.370135 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.378590D+00 + MO Center= 8.0D-16, -3.1D-17, -2.0D-13, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.192275 1 Sb s 3 0.697604 1 Sb s + 2 -0.263543 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.908545D+00 + MO Center= -2.1D-16, -4.5D-15, -7.9D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.157675 1 Sb py 11 -0.684886 1 Sb py + 8 -0.200472 1 Sb py 13 0.177065 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-3.908545D+00 + MO Center= -1.2D-14, 2.0D-15, -7.8D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.154741 1 Sb px 10 -0.683150 1 Sb px + 7 -0.199964 1 Sb px 14 -0.178755 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.908545D+00 + MO Center= 1.3D-14, 2.4D-15, 8.6D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.168122 1 Sb pz 12 -0.691067 1 Sb pz + 9 -0.202281 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.426452D+00 + MO Center= 8.2D-16, -5.5D-17, 5.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.915742 1 Sb dyy 28 0.889124 1 Sb dxx + 29 -0.376903 1 Sb dxy 25 0.336816 1 Sb dyy + 22 -0.327026 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.426452D+00 + MO Center= -2.0D-16, 3.2D-16, 1.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.805447 1 Sb dxy 23 -0.664056 1 Sb dxy + 31 -0.195581 1 Sb dyy 28 0.180732 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.426452D+00 + MO Center= -1.5D-15, -1.4D-16, 4.9D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.828715 1 Sb dxz 24 -0.672614 1 Sb dxz + 32 0.232986 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.426452D+00 + MO Center= -4.2D-16, 2.2D-15, 4.9D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.825795 1 Sb dyz 26 -0.671540 1 Sb dyz + 30 -0.228701 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.426452D+00 + MO Center= 7.2D-16, -2.0D-15, 6.5D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.061423 1 Sb dzz 28 -0.556062 1 Sb dxx + 31 -0.505361 1 Sb dyy 27 -0.390399 1 Sb dzz + 22 0.204524 1 Sb dxx 25 0.185875 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-4.335641D-01 + MO Center= 1.1D-14, 2.6D-15, -3.3D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.641167 1 Sb s 4 0.549904 1 Sb s + 6 0.493893 1 Sb s 3 0.238602 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-9.791969D-02 + MO Center= 9.2D-15, -1.2D-14, -1.8D-12, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.680065 1 Sb py 14 -0.357505 1 Sb py + 20 -0.353033 1 Sb py 16 0.332108 1 Sb px + 13 -0.174586 1 Sb px 19 -0.172402 1 Sb px + 11 0.161836 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-9.791969D-02 + MO Center= -5.6D-14, 4.4D-15, -1.8D-12, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.680061 1 Sb px 13 -0.357503 1 Sb px + 19 -0.353030 1 Sb px 17 -0.332108 1 Sb py + 14 0.174586 1 Sb py 20 0.172402 1 Sb py + 10 0.161835 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-9.791969D-02 + MO Center= 1.2D-14, -3.6D-16, 2.3D-13, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.756822 1 Sb pz 15 -0.397855 1 Sb pz + 21 -0.392878 1 Sb pz 12 0.180102 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.311779D-01 + MO Center= 6.8D-14, 1.2D-14, -2.3D-11, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.085660 1 Sb s 5 -1.885662 1 Sb s + 34 -1.275244 1 Sb dxx 37 -1.275244 1 Sb dyy + 39 -1.275244 1 Sb dzz 28 -0.517935 1 Sb dxx + 31 -0.517935 1 Sb dyy 33 -0.517935 1 Sb dzz + 4 -0.445535 1 Sb s 3 -0.347795 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.764614D-01 + MO Center= 2.9D-14, 2.3D-13, 2.0D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.303857 1 Sb py 17 1.275801 1 Sb py + 14 -0.444873 1 Sb py 11 0.193163 1 Sb py + 19 0.154275 1 Sb px 16 0.150956 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.764614D-01 + MO Center= -1.2D-13, 1.0D-14, 2.0D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.303933 1 Sb px 16 1.275875 1 Sb px + 13 -0.444899 1 Sb px 10 0.193174 1 Sb px + 20 -0.154249 1 Sb py 17 -0.150930 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.764614D-01 + MO Center= 2.9D-14, -2.6D-13, 2.4D-11, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.312949 1 Sb pz 18 1.284697 1 Sb pz + 15 -0.447975 1 Sb pz 12 0.194510 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 3.048403D-01 + MO Center= -1.0D-14, 6.9D-15, 7.8D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806334 1 Sb dxy 29 -0.567116 1 Sb dxy + 23 0.189914 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 3.048403D-01 + MO Center= -6.5D-15, -3.2D-15, 1.6D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.801965 1 Sb dxz 30 -0.565744 1 Sb dxz + 24 0.189454 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.048403D-01 + MO Center= 7.2D-15, 6.0D-18, 1.6D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.801951 1 Sb dyz 32 -0.565740 1 Sb dyz + 26 0.189453 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.048403D-01 + MO Center= 1.2D-14, 2.4D-14, 2.1D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.901016 1 Sb dxx 37 -0.905325 1 Sb dyy + 28 -0.282883 1 Sb dxx 31 0.284236 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 3.048403D-01 + MO Center= 1.6D-14, -1.9D-14, 2.2D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.042890 1 Sb dzz 34 -0.525176 1 Sb dxx + 37 -0.517714 1 Sb dyy 33 -0.327425 1 Sb dzz + 28 0.164884 1 Sb dxx 31 0.162541 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.917141D-01 + MO Center= 2.5D-16, 6.3D-16, -3.7D-14, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.728118 1 Sb s 34 -2.593047 1 Sb dxx + 37 -2.593047 1 Sb dyy 39 -2.593047 1 Sb dzz + 28 -1.035391 1 Sb dxx 31 -1.035391 1 Sb dyy + 33 -1.035391 1 Sb dzz 5 0.776678 1 Sb s + 4 -0.505611 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 8 7 13 + overlap 1.000 1.000 0.931 0.960 0.966 1.000 0.998 0.919 0.920 0.841 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 12 10 14 15 16 17 18 19 20 + overlap 0.615 0.705 0.796 0.722 1.000 0.991 0.990 0.990 0.987 0.987 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 27 25 26 28 31 29 + overlap 0.942 0.938 0.996 1.000 0.993 0.870 0.870 1.000 0.991 0.777 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 33 34 32 36 35 37 38 39 + overlap 0.779 0.826 0.826 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.05E-4 3.06E-4 3.07E-4 5.11E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.24 0.0 0.0 0.0 +dft:xcrho 48 61 84 0.38 0.40 0.41 0.39 0.40 0.41 4.91E-3 0.0 0.0 0.0 +dft:tabcd 48 61 84 0.25 0.26 0.26 0.25 0.26 0.27 3.16E-3 0.0 0.0 0.0 +dft:ebf 48 61 84 5.80E-2 6.20E-2 6.80E-2 6.09E-2 6.38E-2 6.69E-2 7.96E-4 0.0 0.0 0.0 +dft:excf 48 61 84 6.50E-2 6.72E-2 6.90E-2 6.19E-2 6.60E-2 6.88E-2 8.19E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 3.50E-3 4.00E-3 3.34E-3 3.34E-3 3.34E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.91E-5 5.16E-5 5.44E-5 9.06E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.75E-3 2.00E-3 1.93E-3 1.94E-3 1.94E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 6.13E-3 6.14E-3 6.14E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.24 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.50E-3 5.00E-3 5.68E-3 5.78E-3 5.82E-3 6.40E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 8.25E-3 1.20E-2 1.22E-2 1.23E-2 1.23E-2 1.23E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 7.88D-05s + + + Task times cpu: 1.6s wall: 1.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.440000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F T T F 0.000000 0.560000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F T 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 T T F F F 1.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MPWB1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.440 + mPW91 Exchange Functional 0.560 + B95 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 133.0 + Time prior to 1st pass: 133.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6316.0004703179 -6.32D+03 1.53D-02 2.56D-01 133.3 + 6.30D-03 2.47D-01 + d= 0,ls=0.0,diis 2 -6316.0176043038 -1.71D-02 2.58D-03 1.93D-03 133.5 + 2.85D-03 1.45D-03 + d= 0,ls=0.0,diis 3 -6316.0184514951 -8.47D-04 8.60D-04 1.90D-04 133.7 + 5.60D-04 1.82D-04 + d= 0,ls=0.0,diis 4 -6316.0185353876 -8.39D-05 1.02D-04 6.27D-07 134.0 + 1.80D-04 1.16D-06 + d= 0,ls=0.0,diis 5 -6316.0185370182 -1.63D-06 1.26D-05 8.69D-09 134.2 + 3.30D-05 3.62D-08 + d= 0,ls=0.0,diis 6 -6316.0185370532 -3.50D-08 6.71D-07 7.63D-11 134.5 + 8.76D-07 2.07D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6316.018537053244 + One electron energy = -8693.027425798946 + Coulomb energy = 2543.961453586221 + Exchange-Corr. energy = -166.952564840518 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000063335 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.997866D+01 + MO Center= -4.7D-16, 4.0D-17, 4.5D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.892867 1 Sb dzz 22 -0.791846 1 Sb dxx + 24 0.222539 1 Sb dxz 23 -0.173472 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.523820D+00 + MO Center= -3.7D-16, -4.4D-16, -2.3D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.198166 1 Sb s 3 0.699148 1 Sb s + 2 -0.262905 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.027632D+00 + MO Center= 1.3D-17, -2.9D-17, 1.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.048148 1 Sb pz 12 -0.619606 1 Sb pz + 13 0.412127 1 Sb px 14 0.321761 1 Sb py + 10 -0.243626 1 Sb px 11 -0.190207 1 Sb py + 9 -0.181302 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.027632D+00 + MO Center= 1.4D-16, -7.3D-16, -1.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.076583 1 Sb py 11 -0.636415 1 Sb py + 15 -0.412130 1 Sb pz 12 0.243628 1 Sb pz + 13 0.207632 1 Sb px 8 -0.186221 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.027632D+00 + MO Center= 5.6D-16, -2.1D-17, -1.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.076584 1 Sb px 10 -0.636416 1 Sb px + 14 -0.330805 1 Sb py 15 -0.321757 1 Sb pz + 11 0.195553 1 Sb py 12 0.190205 1 Sb pz + 7 -0.186221 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.494506D+00 + MO Center= -4.9D-17, 4.8D-16, 3.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.916898 1 Sb dxx 31 -0.917676 1 Sb dyy + 22 -0.336948 1 Sb dxx 25 0.337234 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.494506D+00 + MO Center= 4.3D-17, 6.1D-17, -2.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.806259 1 Sb dyz 26 -0.663777 1 Sb dyz + 29 -0.261614 1 Sb dxy 30 0.200197 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.494506D+00 + MO Center= -1.7D-16, 8.1D-17, -9.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.294295 1 Sb dxy 30 -1.265543 1 Sb dxz + 23 -0.475636 1 Sb dxy 24 0.465070 1 Sb dxz + 32 0.326083 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.494506D+00 + MO Center= 1.9D-17, 1.7D-16, 2.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.055518 1 Sb dzz 31 -0.532110 1 Sb dyy + 28 -0.523409 1 Sb dxx 27 -0.387889 1 Sb dzz + 25 0.195543 1 Sb dyy 22 0.192346 1 Sb dxx + 29 0.168552 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.494506D+00 + MO Center= 1.3D-16, 6.8D-17, 1.8D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.314240 1 Sb dxz 29 1.269303 1 Sb dxy + 24 -0.482966 1 Sb dxz 23 -0.466452 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-5.668100D-01 + MO Center= -3.9D-15, -8.5D-15, -3.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.678444 1 Sb s 4 0.477407 1 Sb s + 6 0.419031 1 Sb s 3 0.233860 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.623190D-01 + MO Center= 3.9D-15, -1.3D-14, -1.8D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.616635 1 Sb px 18 -0.613256 1 Sb pz + 13 -0.306112 1 Sb px 15 0.304435 1 Sb pz + 17 0.246737 1 Sb py 19 -0.159776 1 Sb px + 21 0.158900 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.623190D-01 + MO Center= -2.5D-14, -2.5D-15, 1.7D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.867441 1 Sb py 14 -0.430618 1 Sb py + 20 -0.224762 1 Sb py 18 0.219384 1 Sb pz + 11 0.193885 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-2.623190D-01 + MO Center= -2.6D-15, -1.0D-14, -2.4D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.648339 1 Sb px 18 0.626888 1 Sb pz + 13 -0.321851 1 Sb px 15 -0.311202 1 Sb pz + 19 -0.167990 1 Sb px 21 -0.162432 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.244095D-01 + MO Center= -9.1D-14, -5.4D-14, -6.5D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.011317 1 Sb s 5 -1.908053 1 Sb s + 34 -1.238793 1 Sb dxx 37 -1.238793 1 Sb dyy + 39 -1.238793 1 Sb dzz 28 -0.486098 1 Sb dxx + 31 -0.486098 1 Sb dyy 33 -0.486098 1 Sb dzz + 4 -0.401736 1 Sb s 3 -0.344013 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.576520D-01 + MO Center= -1.4D-15, 6.8D-15, 8.5D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.138504 1 Sb pz 18 0.999786 1 Sb pz + 19 -0.618385 1 Sb px 16 -0.543040 1 Sb px + 20 -0.380715 1 Sb py 15 -0.335232 1 Sb pz + 17 -0.334328 1 Sb py 13 0.182083 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.576520D-01 + MO Center= 4.4D-15, 7.7D-14, 2.8D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.273737 1 Sb py 17 1.118542 1 Sb py + 21 0.446823 1 Sb pz 18 0.392381 1 Sb pz + 14 -0.375051 1 Sb py 11 0.161876 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.576520D-01 + MO Center= 8.5D-14, -1.3D-14, 3.6D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.199857 1 Sb px 16 1.053664 1 Sb px + 21 0.572445 1 Sb pz 18 0.502697 1 Sb pz + 13 -0.353297 1 Sb px 20 -0.237034 1 Sb py + 17 -0.208154 1 Sb py 15 -0.168556 1 Sb pz + 10 0.152487 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.557764D-01 + MO Center= -8.3D-16, -1.1D-15, 1.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.602545 1 Sb dxz 35 -0.821069 1 Sb dxy + 30 -0.516018 1 Sb dxz 29 0.264383 1 Sb dxy + 24 0.173067 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.557764D-01 + MO Center= 1.7D-14, 8.6D-15, -7.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.370427 1 Sb dxy 38 -1.003652 1 Sb dyz + 36 0.613824 1 Sb dxz 29 -0.441276 1 Sb dxy + 32 0.323175 1 Sb dyz 30 -0.197651 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.557764D-01 + MO Center= 7.5D-15, -8.8D-16, 1.6D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.494986 1 Sb dyz 35 0.842589 1 Sb dxy + 36 0.563248 1 Sb dxz 32 -0.481384 1 Sb dyz + 29 -0.271313 1 Sb dxy 30 -0.181365 1 Sb dxz + 26 0.161451 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.557764D-01 + MO Center= 7.6D-15, 1.2D-14, 2.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013225 1 Sb dyy 39 -0.720091 1 Sb dzz + 31 -0.326257 1 Sb dyy 34 -0.293134 1 Sb dxx + 33 0.231868 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 2.557764D-01 + MO Center= -1.4D-16, -4.4D-16, 3.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.000733 1 Sb dxx 39 -0.754231 1 Sb dzz + 28 -0.322235 1 Sb dxx 37 -0.246502 1 Sb dyy + 33 0.242862 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 7.819875D-01 + MO Center= -2.5D-16, -4.1D-16, -8.2D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.805210 1 Sb s 34 -2.615707 1 Sb dxx + 37 -2.615707 1 Sb dyy 39 -2.615707 1 Sb dzz + 28 -1.065136 1 Sb dxx 31 -1.065136 1 Sb dyy + 33 -1.065136 1 Sb dzz 5 0.784600 1 Sb s + 4 -0.545895 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.997585D+01 + MO Center= -1.1D-16, 6.0D-17, -3.7D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.925472 1 Sb dxx 27 -0.693410 1 Sb dzz + 23 0.310025 1 Sb dxy 26 0.233743 1 Sb dyz + 25 -0.232062 1 Sb dyy 24 0.166678 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.514625D+00 + MO Center= -2.7D-16, -5.7D-16, -7.2D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.189348 1 Sb s 3 0.698248 1 Sb s + 2 -0.262732 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.017162D+00 + MO Center= 1.5D-16, -2.3D-16, 1.5D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.101525 1 Sb pz 12 -0.651170 1 Sb pz + 14 -0.392394 1 Sb py 11 0.231965 1 Sb py + 9 -0.190543 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.017162D+00 + MO Center= -9.5D-17, 5.5D-16, 3.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.095778 1 Sb py 11 -0.647773 1 Sb py + 15 0.397708 1 Sb pz 12 -0.235106 1 Sb pz + 8 -0.189549 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.017162D+00 + MO Center= 2.8D-16, -3.0D-16, -1.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.163605 1 Sb px 10 -0.687869 1 Sb px + 7 -0.201282 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.483557D+00 + MO Center= 2.1D-15, 1.1D-15, -2.5D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.857626 1 Sb dxx 31 -0.839051 1 Sb dyy + 32 0.715443 1 Sb dyz 22 -0.315057 1 Sb dxx + 25 0.308234 1 Sb dyy 26 -0.262825 1 Sb dyz + + Vector 20 Occ=1.000000D+00 E=-1.483557D+00 + MO Center= 1.7D-16, -4.4D-17, -3.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.475127 1 Sb dxy 33 -0.583982 1 Sb dzz + 23 -0.541903 1 Sb dxy 32 0.386335 1 Sb dyz + 31 0.371832 1 Sb dyy 27 0.214532 1 Sb dzz + 28 0.212151 1 Sb dxx 30 0.177621 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.483557D+00 + MO Center= -9.5D-17, 5.1D-16, -5.2D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.110333 1 Sb dyz 29 -0.960835 1 Sb dxy + 33 -0.551542 1 Sb dzz 31 0.519747 1 Sb dyy + 26 -0.407892 1 Sb dyz 23 0.352972 1 Sb dxy + 30 -0.314126 1 Sb dxz 27 0.202614 1 Sb dzz + 25 -0.190934 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.483557D+00 + MO Center= -6.3D-16, 1.9D-16, 5.5D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.216102 1 Sb dyz 33 0.670209 1 Sb dzz + 28 -0.590117 1 Sb dxx 26 -0.446747 1 Sb dyz + 30 0.425660 1 Sb dxz 29 0.371019 1 Sb dxy + 27 -0.246208 1 Sb dzz 22 0.216785 1 Sb dxx + 24 -0.156370 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.483557D+00 + MO Center= 4.4D-16, -7.4D-17, 1.2D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.755485 1 Sb dxz 24 -0.644895 1 Sb dxz + 29 -0.408680 1 Sb dxy 33 -0.200942 1 Sb dzz + 32 -0.180427 1 Sb dyz 23 0.150133 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-4.493298D-01 + MO Center= -2.8D-15, -5.5D-16, -9.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.637391 1 Sb s 4 0.538653 1 Sb s + 6 0.495437 1 Sb s 3 0.236395 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-8.176489D-02 + MO Center= -1.7D-14, -6.1D-15, -2.0D-14, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.529513 1 Sb px 18 0.400452 1 Sb pz + 19 -0.312467 1 Sb px 17 -0.286976 1 Sb py + 13 -0.282790 1 Sb px 21 -0.236307 1 Sb pz + 15 -0.213864 1 Sb pz 20 0.169345 1 Sb py + 14 0.153261 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-8.176489D-02 + MO Center= 2.1D-14, -4.0D-15, -1.6D-14, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.557156 1 Sb pz 17 0.418000 1 Sb py + 21 -0.328779 1 Sb pz 15 -0.297553 1 Sb pz + 20 -0.246662 1 Sb py 14 -0.223235 1 Sb py + 16 -0.194818 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-8.176489D-02 + MO Center= -5.6D-15, 7.9D-16, 2.4D-15, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.515773 1 Sb py 16 0.452507 1 Sb px + 20 -0.304359 1 Sb py 14 -0.275452 1 Sb py + 19 -0.267025 1 Sb px 13 -0.241664 1 Sb px + 18 -0.228727 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.434142D-01 + MO Center= -5.9D-15, -1.1D-13, 1.8D-15, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.128719 1 Sb s 5 -1.886348 1 Sb s + 34 -1.294953 1 Sb dxx 37 -1.294953 1 Sb dyy + 39 -1.294953 1 Sb dzz 28 -0.520519 1 Sb dxx + 31 -0.520519 1 Sb dyy 33 -0.520519 1 Sb dzz + 4 -0.440699 1 Sb s 3 -0.347543 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.921350D-01 + MO Center= 3.2D-14, 4.0D-14, 4.3D-14, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.831784 1 Sb pz 21 0.830782 1 Sb pz + 17 0.765367 1 Sb py 20 0.764445 1 Sb py + 16 0.650144 1 Sb px 19 0.649361 1 Sb px + 15 -0.292337 1 Sb pz 14 -0.268995 1 Sb py + 13 -0.228498 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.921350D-01 + MO Center= 2.8D-14, 3.7D-15, -3.3D-14, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.949911 1 Sb pz 21 0.948767 1 Sb pz + 16 -0.831793 1 Sb px 19 -0.830792 1 Sb px + 15 -0.333854 1 Sb pz 17 -0.325772 1 Sb py + 20 -0.325380 1 Sb py 13 0.292341 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.921350D-01 + MO Center= -4.9D-14, 6.4D-14, -2.4D-14, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.004203 1 Sb py 20 1.002994 1 Sb py + 16 -0.765357 1 Sb px 19 -0.764435 1 Sb px + 14 -0.352936 1 Sb py 18 -0.325796 1 Sb pz + 21 -0.325404 1 Sb pz 13 0.268991 1 Sb px + 11 0.153265 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.249621D-01 + MO Center= -1.2D-14, 8.8D-15, 4.3D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.754452 1 Sb dxz 30 -0.547930 1 Sb dxz + 35 0.379972 1 Sb dxy 38 -0.201195 1 Sb dyz + 24 0.183182 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.249621D-01 + MO Center= 3.9D-15, -1.1D-15, 2.0D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.764952 1 Sb dxy 29 -0.551210 1 Sb dxy + 36 -0.384268 1 Sb dxz 23 0.184278 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 3.249621D-01 + MO Center= 7.6D-16, 4.9D-15, 7.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.795059 1 Sb dyz 32 -0.560612 1 Sb dyz + 36 0.192871 1 Sb dxz 26 0.187422 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.249621D-01 + MO Center= 1.3D-15, -4.7D-15, 5.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.962852 1 Sb dzz 37 -0.828453 1 Sb dyy + 33 -0.300707 1 Sb dzz 31 0.258733 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 3.249621D-01 + MO Center= 3.7D-15, 8.4D-16, 1.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.034221 1 Sb dxx 37 -0.633504 1 Sb dyy + 39 -0.400717 1 Sb dzz 28 -0.322996 1 Sb dxx + 31 0.197849 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 8.147665D-01 + MO Center= 7.3D-17, 1.5D-16, -3.9D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.701535 1 Sb s 34 -2.591283 1 Sb dxx + 37 -2.591283 1 Sb dyy 39 -2.591283 1 Sb dzz + 28 -1.056133 1 Sb dxx 31 -1.056133 1 Sb dyy + 33 -1.056133 1 Sb dzz 5 0.815902 1 Sb s + 4 -0.544116 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 7 8 10 + overlap 1.000 1.000 0.787 0.788 0.999 1.000 0.857 0.823 0.949 0.687 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 13 11 14 15 16 17 18 19 21 + overlap 0.821 0.879 0.812 0.894 1.000 0.728 0.758 0.939 0.890 0.635 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 23 22 20 24 27 26 25 28 30 29 + overlap 0.823 0.669 0.680 1.000 0.827 0.772 0.927 1.000 0.966 0.771 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.755 0.775 0.674 0.871 0.915 0.915 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 3.13E-4 3.15E-4 3.17E-4 5.28E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.24 0.0 0.0 0.0 +dft:xcrho 54 63 90 0.39 0.40 0.41 0.39 0.40 0.41 4.58E-3 0.0 0.0 0.0 +dft:tabcd 54 63 90 0.25 0.26 0.27 0.25 0.26 0.28 3.09E-3 0.0 0.0 0.0 +dft:ebf 54 63 90 5.90E-2 6.25E-2 6.70E-2 6.15E-2 6.41E-2 7.04E-2 7.82E-4 0.0 0.0 0.0 +dft:excf 54 63 90 5.80E-2 6.57E-2 7.40E-2 6.19E-2 6.60E-2 7.13E-2 7.92E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.75E-3 4.00E-3 3.39E-3 3.39E-3 3.40E-3 2.61E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.65E-5 4.92E-5 5.17E-5 8.62E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 1.93E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 7.00E-3 8.00E-3 6.54E-3 6.54E-3 6.54E-3 1.09E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.24 0.0 0.0 0.0 +dft:dgemm 91 91 91 6.00E-3 7.25E-3 8.00E-3 5.95E-3 6.12E-3 6.23E-3 6.84E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.75E-3 1.30E-2 1.31E-2 1.31E-2 1.31E-2 1.31E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 1.7s wall: 1.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.051510 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F T F 0.000000 1.431690 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 T T F F F 1.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.052 local + OPTX Exchange Functional 1.432 non-local + OPTC Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 134.7 + Time prior to 1st pass: 134.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6316.5088763228 -6.32D+03 2.17D-02 1.01D+00 134.9 + 1.05D-02 1.01D+00 + d= 0,ls=0.0,diis 2 -6316.5272639588 -1.84D-02 9.72D-03 6.64D-03 135.1 + 7.35D-03 4.27D-03 + d= 0,ls=0.0,diis 3 -6316.5299702380 -2.71D-03 3.52D-03 2.70D-03 135.3 + 2.70D-03 2.01D-03 + d= 0,ls=0.0,diis 4 -6316.5315181189 -1.55D-03 1.27D-04 1.30D-06 135.5 + 6.53D-05 7.36D-07 + d= 0,ls=0.0,diis 5 -6316.5315193051 -1.19D-06 8.87D-06 1.17D-08 135.7 + 9.07D-06 5.30D-09 + d= 0,ls=0.0,diis 6 -6316.5315193143 -9.16D-09 1.42D-07 2.07D-12 135.9 + 2.27D-07 1.53D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6316.531519314285 + One electron energy = -8693.467307208768 + Coulomb energy = 2544.403206390862 + Exchange-Corr. energy = -167.467418496379 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000065770 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.936810D+01 + MO Center= -3.7D-16, -4.3D-17, -2.7D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.956286 1 Sb dzz 22 -0.650932 1 Sb dxx + 25 -0.305354 1 Sb dyy 23 -0.216739 1 Sb dxy + 26 -0.163798 1 Sb dyz 24 -0.150682 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.091735D+00 + MO Center= 7.3D-16, -7.8D-16, -2.2D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.207522 1 Sb s 3 0.694517 1 Sb s + 2 -0.265817 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.680863D+00 + MO Center= 2.2D-16, 5.0D-16, 5.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.131167 1 Sb pz 12 -0.669715 1 Sb pz + 14 0.286340 1 Sb py 9 -0.196101 1 Sb pz + 11 -0.169530 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.680863D+00 + MO Center= -1.3D-16, -3.9D-16, -8.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.131174 1 Sb py 11 -0.669719 1 Sb py + 15 -0.272776 1 Sb pz 8 -0.196102 1 Sb py + 12 0.161499 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.680863D+00 + MO Center= -1.1D-15, 4.1D-16, -2.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.158422 1 Sb px 10 -0.685851 1 Sb px + 7 -0.200826 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.313019D+00 + MO Center= -1.1D-16, 4.1D-16, 1.8D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041441 1 Sb dyy 28 -0.588892 1 Sb dxx + 33 -0.452549 1 Sb dzz 25 -0.383262 1 Sb dyy + 22 0.216719 1 Sb dxx 30 -0.205268 1 Sb dxz + 29 0.200172 1 Sb dxy 32 -0.173094 1 Sb dyz + 27 0.166543 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.313019D+00 + MO Center= -4.8D-17, -2.9D-17, -1.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.423071 1 Sb dxz 32 0.913802 1 Sb dyz + 24 -0.523706 1 Sb dxz 33 -0.382494 1 Sb dzz + 26 -0.336289 1 Sb dyz 29 0.282065 1 Sb dxy + 28 0.229726 1 Sb dxx 31 0.152767 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.313019D+00 + MO Center= -1.3D-16, -2.8D-16, 5.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.989378 1 Sb dxz 28 -0.673029 1 Sb dxx + 29 -0.666177 1 Sb dxy 33 0.648612 1 Sb dzz + 32 -0.461921 1 Sb dyz 24 -0.364102 1 Sb dxz + 22 0.247682 1 Sb dxx 23 0.245161 1 Sb dxy + 27 -0.238697 1 Sb dzz 26 0.169992 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.313019D+00 + MO Center= 1.4D-16, 1.2D-16, 4.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.236612 1 Sb dxy 32 0.772490 1 Sb dyz + 33 0.590506 1 Sb dzz 28 -0.490864 1 Sb dxx + 23 -0.455087 1 Sb dxy 26 -0.284285 1 Sb dyz + 30 -0.243843 1 Sb dxz 27 -0.217313 1 Sb dzz + 22 0.180643 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.313019D+00 + MO Center= -2.2D-16, -3.0D-16, 7.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.307458 1 Sb dyz 29 -1.136629 1 Sb dxy + 30 -0.528167 1 Sb dxz 26 -0.481159 1 Sb dyz + 23 0.418292 1 Sb dxy 24 0.194371 1 Sb dxz + 28 -0.186283 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-4.513546D-01 + MO Center= 5.7D-15, -1.3D-14, -2.8D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.677266 1 Sb s 4 0.532643 1 Sb s + 6 0.352255 1 Sb s 3 0.240493 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.938658D-01 + MO Center= 2.9D-15, 2.0D-14, 1.7D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.654934 1 Sb pz 17 0.592036 1 Sb py + 15 -0.324675 1 Sb pz 14 -0.293494 1 Sb py + 16 0.175258 1 Sb px 21 -0.173660 1 Sb pz + 20 -0.156982 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-1.938658D-01 + MO Center= 1.0D-15, -9.8D-15, -1.7D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.642587 1 Sb py 18 -0.467868 1 Sb pz + 16 -0.422305 1 Sb px 14 -0.318555 1 Sb py + 15 0.231940 1 Sb pz 13 0.209352 1 Sb px + 20 -0.170386 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-1.938658D-01 + MO Center= -9.5D-15, -7.6D-15, -4.4D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.775309 1 Sb px 18 -0.402891 1 Sb pz + 13 -0.384350 1 Sb px 17 0.216183 1 Sb py + 19 -0.205578 1 Sb px 15 0.199728 1 Sb pz + 10 0.173316 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 9.135053D-02 + MO Center= 1.1D-13, -1.3D-13, -1.9D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.878466 1 Sb s 5 -1.902071 1 Sb s + 34 -1.178820 1 Sb dxx 37 -1.178820 1 Sb dyy + 39 -1.178820 1 Sb dzz 28 -0.479758 1 Sb dxx + 31 -0.479758 1 Sb dyy 33 -0.479758 1 Sb dzz + 4 -0.418607 1 Sb s 3 -0.343871 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.182511D-01 + MO Center= 4.0D-14, 1.0D-13, 1.5D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.240989 1 Sb py 17 1.093129 1 Sb py + 19 0.501603 1 Sb px 16 0.441838 1 Sb px + 14 -0.366328 1 Sb py 21 0.172549 1 Sb pz + 11 0.158389 1 Sb py 18 0.151990 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.182511D-01 + MO Center= 3.5D-15, 3.4D-16, 5.2D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.906515 1 Sb pz 19 0.876828 1 Sb px + 18 0.798506 1 Sb pz 16 0.772357 1 Sb px + 20 -0.480453 1 Sb py 17 -0.423209 1 Sb py + 15 -0.267595 1 Sb pz 13 -0.258831 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.182511D-01 + MO Center= -1.4D-13, 4.5D-14, 1.9D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.984830 1 Sb pz 19 -0.894986 1 Sb px + 18 0.867490 1 Sb pz 16 -0.788351 1 Sb px + 15 -0.290712 1 Sb pz 13 0.264191 1 Sb px + 20 0.224817 1 Sb py 17 0.198031 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.945815D-01 + MO Center= -4.6D-15, 5.0D-15, -1.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.392409 1 Sb dxy 36 -0.532791 1 Sb dxz + 39 0.529917 1 Sb dzz 29 -0.448893 1 Sb dxy + 37 -0.414179 1 Sb dyy 38 0.328593 1 Sb dyz + 30 0.171764 1 Sb dxz 33 -0.170838 1 Sb dzz + 23 0.150781 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 1.945815D-01 + MO Center= 2.9D-15, -8.4D-16, 1.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.936670 1 Sb dyy 35 0.738780 1 Sb dxy + 39 -0.488491 1 Sb dzz 34 -0.448179 1 Sb dxx + 31 -0.301969 1 Sb dyy 38 0.244054 1 Sb dyz + 29 -0.238172 1 Sb dxy 33 0.157483 1 Sb dzz + 36 -0.152018 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 1.945815D-01 + MO Center= -9.4D-15, -4.2D-15, -1.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.934055 1 Sb dxx 39 -0.749247 1 Sb dzz + 35 0.545857 1 Sb dxy 28 -0.301126 1 Sb dxx + 33 0.241547 1 Sb dzz 37 -0.184807 1 Sb dyy + 29 -0.175977 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 1.945815D-01 + MO Center= -2.2D-15, -1.4D-16, 6.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.498606 1 Sb dxz 38 0.967164 1 Sb dyz + 30 -0.483130 1 Sb dxz 32 -0.311800 1 Sb dyz + 35 0.244060 1 Sb dxy 24 0.162280 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 1.945815D-01 + MO Center= -3.4D-15, -1.6D-16, 1.3D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.463099 1 Sb dyz 36 -0.836466 1 Sb dxz + 35 -0.648089 1 Sb dxy 32 -0.471683 1 Sb dyz + 30 0.269665 1 Sb dxz 29 0.208935 1 Sb dxy + 26 0.158435 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 7.031714D-01 + MO Center= 1.9D-15, 2.2D-15, -4.8D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.884090 1 Sb s 34 -2.618244 1 Sb dxx + 37 -2.618244 1 Sb dyy 39 -2.618244 1 Sb dzz + 28 -0.999539 1 Sb dxx 31 -0.999539 1 Sb dyy + 33 -0.999539 1 Sb dzz 5 0.669952 1 Sb s + 4 -0.420947 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.936579D+01 + MO Center= 3.5D-17, -3.2D-16, 9.4D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.818942 1 Sb dyy 24 -0.741939 1 Sb dxz + 26 -0.520455 1 Sb dyz 22 -0.413129 1 Sb dxx + 27 -0.405813 1 Sb dzz 23 -0.355113 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.087930D+00 + MO Center= 1.5D-15, -1.0D-15, 1.7D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.198143 1 Sb s 3 0.693751 1 Sb s + 2 -0.265733 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.676908D+00 + MO Center= 8.8D-16, -1.2D-16, 6.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.091262 1 Sb pz 12 -0.645892 1 Sb pz + 14 -0.407775 1 Sb py 11 0.241352 1 Sb py + 9 -0.189112 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.676908D+00 + MO Center= 1.3D-15, -5.0D-16, -2.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.099344 1 Sb py 11 -0.650676 1 Sb py + 15 0.409229 1 Sb pz 12 -0.242213 1 Sb pz + 8 -0.190512 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.676908D+00 + MO Center= -2.2D-15, 3.0D-16, -2.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.164895 1 Sb px 10 -0.689473 1 Sb px + 7 -0.201872 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.303674D+00 + MO Center= 2.7D-16, 1.3D-15, -3.2D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.012775 1 Sb dyy 28 -0.726145 1 Sb dxx + 25 -0.372562 1 Sb dyy 30 0.301477 1 Sb dxz + 33 -0.286630 1 Sb dzz 22 0.267121 1 Sb dxx + 29 0.212057 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.303674D+00 + MO Center= 3.3D-16, 1.6D-16, -1.4D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.948874 1 Sb dzz 28 -0.748831 1 Sb dxx + 30 -0.531997 1 Sb dxz 27 -0.349055 1 Sb dzz + 32 -0.329740 1 Sb dyz 22 0.275467 1 Sb dxx + 31 -0.200044 1 Sb dyy 24 0.195702 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.303674D+00 + MO Center= -7.8D-16, 4.5D-17, -9.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.185120 1 Sb dyz 29 1.129990 1 Sb dxy + 30 0.715476 1 Sb dxz 26 -0.435961 1 Sb dyz + 23 -0.415681 1 Sb dxy 24 -0.263197 1 Sb dxz + 33 0.253996 1 Sb dzz 31 -0.196556 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.303674D+00 + MO Center= -9.0D-16, 7.8D-16, 1.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.403248 1 Sb dxz 32 -1.138731 1 Sb dyz + 24 -0.516202 1 Sb dxz 26 0.418896 1 Sb dyz + 29 0.176074 1 Sb dxy 31 -0.171153 1 Sb dyy + 33 0.158878 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.303674D+00 + MO Center= -1.3D-15, -4.0D-16, 6.5D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.428691 1 Sb dxy 32 -0.772155 1 Sb dyz + 30 -0.742474 1 Sb dxz 23 -0.525561 1 Sb dxy + 26 0.284047 1 Sb dyz 24 0.273128 1 Sb dxz + 33 -0.251238 1 Sb dzz 28 0.209552 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-3.652857D-01 + MO Center= 5.0D-15, -6.6D-15, -1.9D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.623534 1 Sb s 4 0.601398 1 Sb s + 6 0.543585 1 Sb s 3 0.241922 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.100007D-01 + MO Center= -8.3D-15, -3.0D-14, -2.0D-14, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.724017 1 Sb py 14 -0.373296 1 Sb py + 20 -0.332110 1 Sb py 16 -0.293330 1 Sb px + 11 0.168696 1 Sb py 13 0.151238 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-1.100007D-01 + MO Center= 1.1D-14, -1.4D-15, -1.2D-14, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.562330 1 Sb pz 16 0.479762 1 Sb px + 15 -0.289932 1 Sb pz 17 0.271521 1 Sb py + 21 -0.257943 1 Sb pz 13 -0.247360 1 Sb px + 19 -0.220069 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.100007D-01 + MO Center= -6.7D-15, -1.8D-15, 3.5D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.551267 1 Sb px 18 -0.542244 1 Sb pz + 13 -0.284228 1 Sb px 15 0.279576 1 Sb pz + 19 -0.252869 1 Sb px 21 0.248729 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.118239D-01 + MO Center= -1.1D-15, -3.4D-14, -1.9D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.050319 1 Sb s 5 -1.869486 1 Sb s + 34 -1.261698 1 Sb dxx 37 -1.261698 1 Sb dyy + 39 -1.261698 1 Sb dzz 28 -0.535857 1 Sb dxx + 31 -0.535857 1 Sb dyy 33 -0.535857 1 Sb dzz + 4 -0.488025 1 Sb s 3 -0.350821 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.511833D-01 + MO Center= 5.4D-14, -7.6D-15, 1.7D-13, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.254500 1 Sb pz 18 1.201473 1 Sb pz + 15 -0.413983 1 Sb pz 19 0.413494 1 Sb px + 16 0.396016 1 Sb px 12 0.179506 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.511833D-01 + MO Center= 4.6D-15, 3.5D-14, 1.8D-17, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.299987 1 Sb py 17 1.245036 1 Sb py + 14 -0.428993 1 Sb py 19 0.239821 1 Sb px + 16 0.229684 1 Sb px 11 0.186015 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.511833D-01 + MO Center= -5.4D-14, 9.3D-15, 2.1D-14, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.232647 1 Sb px 16 1.180543 1 Sb px + 21 -0.416783 1 Sb pz 13 -0.406771 1 Sb px + 18 -0.399166 1 Sb pz 20 -0.234059 1 Sb py + 17 -0.224165 1 Sb py 10 0.176379 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.876355D-01 + MO Center= -2.4D-15, 3.6D-15, 1.3D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.657431 1 Sb dyz 36 -0.708367 1 Sb dxz + 32 -0.516937 1 Sb dyz 30 0.220933 1 Sb dxz + 26 0.173061 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 2.876355D-01 + MO Center= 9.9D-15, 4.0D-14, 1.3D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.983244 1 Sb dyy 39 -0.769972 1 Sb dzz + 31 -0.306665 1 Sb dyy 33 0.240147 1 Sb dzz + 34 -0.213272 1 Sb dxx 35 0.213539 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.876355D-01 + MO Center= -8.5D-15, -7.9D-15, 6.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.002130 1 Sb dxx 39 -0.664559 1 Sb dzz + 35 0.359036 1 Sb dxy 37 -0.337571 1 Sb dyy + 28 -0.312555 1 Sb dxx 33 0.207270 1 Sb dzz + + Vector 35 Occ=0.000000D+00 E= 2.876355D-01 + MO Center= -4.4D-15, -1.3D-15, 1.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.676917 1 Sb dxy 36 -0.531021 1 Sb dxz + 29 -0.523015 1 Sb dxy 39 0.212218 1 Sb dzz + 23 0.175096 1 Sb dxy 30 0.165621 1 Sb dxz + 38 -0.161218 1 Sb dyz 34 -0.150583 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 2.876355D-01 + MO Center= 2.8D-15, 2.8D-15, 8.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.568759 1 Sb dxz 38 0.697569 1 Sb dyz + 35 0.522433 1 Sb dxy 30 -0.489281 1 Sb dxz + 32 -0.217565 1 Sb dyz 24 0.163803 1 Sb dxz + 29 -0.162942 1 Sb dxy + + Vector 37 Occ=0.000000D+00 E= 7.646204D-01 + MO Center= -3.9D-16, 4.7D-16, 2.9D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.723008 1 Sb s 34 -2.577432 1 Sb dxx + 37 -2.577432 1 Sb dyy 39 -2.577432 1 Sb dzz + 28 -0.966630 1 Sb dxx 31 -0.966630 1 Sb dyy + 33 -0.966630 1 Sb dzz 5 0.690112 1 Sb s + 4 -0.388784 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 8 8 12 + overlap 1.000 1.000 0.890 0.878 0.826 1.000 0.880 0.662 0.749 0.815 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 10 11 13 15 16 17 18 19 20 + overlap 0.677 0.779 0.894 0.958 1.000 0.802 0.825 0.965 0.944 0.636 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 21 22 24 26 25 27 28 30 29 + overlap 0.583 0.746 0.719 1.000 0.861 0.893 0.953 0.999 0.965 0.852 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 35 33 34 36 32 37 38 39 + overlap 0.874 0.881 0.909 0.973 0.971 0.937 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7514 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.00E-4 3.04E-4 3.06E-4 5.10E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.20 0.0 0.0 0.0 +dft:xcrho 54 63 66 0.17 0.18 0.19 0.17 0.17 0.18 2.77E-3 0.0 0.0 0.0 +dft:tabcd 54 63 66 0.24 0.25 0.25 0.24 0.25 0.26 3.91E-3 0.0 0.0 0.0 +dft:ebf 54 63 66 6.00E-2 6.22E-2 6.40E-2 6.20E-2 6.35E-2 6.55E-2 9.92E-4 0.0 0.0 0.0 +dft:excf 54 63 66 9.40E-2 0.10 0.10 9.49E-2 1.00E-1 0.10 1.58E-3 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.75E-3 4.00E-3 3.35E-3 3.35E-3 3.36E-3 2.58E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.91E-5 5.15E-5 5.39E-5 8.98E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.92E-3 1.92E-3 1.93E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.75E-3 5.00E-3 6.13E-3 6.13E-3 6.13E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.20 0.0 0.0 0.0 +dft:dgemm 91 91 91 9.99E-4 1.50E-3 2.00E-3 5.72E-3 5.83E-3 5.87E-3 6.45E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 1.00E-2 1.30E-2 1.31E-2 1.32E-2 1.32E-2 1.32E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 8.04D-05s + + + Task times cpu: 1.4s wall: 1.5s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F T 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 136.1 + Time prior to 1st pass: 136.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6314.6622810285 -6.31D+03 1.96D-02 8.46D-01 136.3 + 9.07D-03 8.45D-01 + d= 0,ls=0.0,diis 2 -6314.6794253844 -1.71D-02 8.75D-03 4.63D-03 136.5 + 4.99D-03 2.62D-03 + d= 0,ls=0.0,diis 3 -6314.6815838560 -2.16D-03 3.02D-03 2.04D-03 136.7 + 1.84D-03 1.47D-03 + d= 0,ls=0.0,diis 4 -6314.6827581727 -1.17D-03 1.67D-04 2.84D-06 136.9 + 8.09D-05 1.32D-06 + d= 0,ls=0.0,diis 5 -6314.6827606303 -2.46D-06 6.43D-06 4.90D-09 137.1 + 4.87D-06 2.08D-09 + d= 0,ls=0.0,diis 6 -6314.6827606347 -4.36D-09 9.04D-08 5.44D-13 137.3 + 5.19D-08 1.28D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6314.682760634683 + One electron energy = -8692.265186138784 + Coulomb energy = 2543.156125281890 + Exchange-Corr. energy = -165.573699777789 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000071939 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.926625D+01 + MO Center= 5.3D-16, 3.1D-16, 5.1D-15, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.973123 1 Sb dzz 25 -0.489499 1 Sb dyy + 22 -0.483624 1 Sb dxx 24 0.211819 1 Sb dxz + 23 0.204370 1 Sb dxy 26 0.168695 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.077150D+00 + MO Center= 9.4D-17, 1.0D-16, -2.1D-13, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.194292 1 Sb s 3 0.696103 1 Sb s + 2 -0.265370 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.667458D+00 + MO Center= -2.3D-14, -1.1D-14, 8.4D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.157278 1 Sb pz 12 -0.686402 1 Sb pz + 9 -0.201176 1 Sb pz 13 -0.158227 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-3.667458D+00 + MO Center= 4.5D-15, 1.7D-14, -8.2D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.124720 1 Sb py 11 -0.667091 1 Sb py + 13 0.302754 1 Sb px 8 -0.195516 1 Sb py + 10 -0.179569 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.667458D+00 + MO Center= 1.9D-14, -5.4D-15, -8.2D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.119715 1 Sb px 10 -0.664123 1 Sb px + 14 -0.315171 1 Sb py 7 -0.194646 1 Sb px + 11 0.186933 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.304425D+00 + MO Center= -2.7D-15, 2.7D-16, 2.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.943076 1 Sb dxx 31 -0.884801 1 Sb dyy + 22 -0.348287 1 Sb dxx 25 0.326766 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.304425D+00 + MO Center= 3.9D-15, -4.7D-15, 5.4D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.020911 1 Sb dzz 31 -0.547697 1 Sb dyy + 28 -0.473213 1 Sb dxx 27 -0.377032 1 Sb dzz + 29 -0.336553 1 Sb dxy 32 -0.324803 1 Sb dyz + 25 0.202270 1 Sb dyy 22 0.174762 1 Sb dxx + 30 0.158671 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.304425D+00 + MO Center= -1.9D-14, 1.1D-17, 3.0D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.529426 1 Sb dyz 29 -1.001658 1 Sb dxy + 26 -0.564832 1 Sb dyz 23 0.369922 1 Sb dxy + 30 0.157729 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.304425D+00 + MO Center= 1.7D-14, -6.6D-16, 1.6D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.482715 1 Sb dxy 32 0.964003 1 Sb dyz + 23 -0.547581 1 Sb dxy 26 -0.356016 1 Sb dyz + 33 0.267496 1 Sb dzz 31 -0.206301 1 Sb dyy + + Vector 23 Occ=1.000000D+00 E=-1.304425D+00 + MO Center= -3.6D-17, 4.7D-15, 4.2D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.818993 1 Sb dxz 24 -0.671772 1 Sb dxz + 29 0.203134 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-4.608139D-01 + MO Center= 2.6D-15, 1.8D-16, -3.9D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.678475 1 Sb s 4 0.522637 1 Sb s + 6 0.386168 1 Sb s 3 0.240833 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.032495D-01 + MO Center= 2.2D-13, -1.5D-14, -1.5D-12, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.882844 1 Sb px 13 -0.441169 1 Sb px + 19 -0.247539 1 Sb px 10 0.199507 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-2.032495D-01 + MO Center= 1.5D-14, 1.1D-13, -1.5D-12, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.883521 1 Sb py 14 -0.441507 1 Sb py + 20 -0.247729 1 Sb py 11 0.199660 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-2.032495D-01 + MO Center= -1.7D-13, -9.3D-14, 1.8D-12, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.888839 1 Sb pz 15 -0.444165 1 Sb pz + 21 -0.249220 1 Sb pz 12 0.200862 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 7.336967D-02 + MO Center= 1.4D-13, 1.2D-15, -2.8D-11, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.878595 1 Sb s 5 -1.910537 1 Sb s + 34 -1.178576 1 Sb dxx 37 -1.178576 1 Sb dyy + 39 -1.178576 1 Sb dzz 28 -0.472070 1 Sb dxx + 31 -0.472070 1 Sb dyy 33 -0.472070 1 Sb dzz + 4 -0.405901 1 Sb s 3 -0.344267 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.081524D-01 + MO Center= 2.7D-12, 1.4D-11, 1.5D-11, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.962889 1 Sb pz 20 0.925721 1 Sb py + 18 0.854630 1 Sb pz 17 0.821641 1 Sb py + 15 -0.288333 1 Sb pz 14 -0.277203 1 Sb py + 19 0.178766 1 Sb px 16 0.158667 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.081524D-01 + MO Center= -6.0D-12, -2.1D-13, 1.6D-12, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.315796 1 Sb px 16 1.167859 1 Sb px + 13 -0.394009 1 Sb px 21 -0.287615 1 Sb pz + 18 -0.255278 1 Sb pz 10 0.170853 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.081524D-01 + MO Center= 3.2D-12, -1.4D-11, 1.3D-11, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.978306 1 Sb py 21 -0.897883 1 Sb pz + 17 0.868313 1 Sb py 18 -0.796932 1 Sb pz + 14 -0.292949 1 Sb py 15 0.268867 1 Sb pz + 19 -0.229776 1 Sb px 16 -0.203942 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 1.872467D-01 + MO Center= -7.3D-14, 1.6D-14, 5.7D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.037540 1 Sb dxx 39 -0.606538 1 Sb dzz + 37 -0.431003 1 Sb dyy 28 -0.338491 1 Sb dxx + 33 0.197879 1 Sb dzz + + Vector 33 Occ=0.000000D+00 E= 1.872467D-01 + MO Center= -1.5D-14, 7.1D-15, 1.1D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.948963 1 Sb dyy 39 -0.847929 1 Sb dzz + 31 -0.309593 1 Sb dyy 33 0.276631 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 1.872467D-01 + MO Center= -1.7D-13, -2.0D-13, 5.7D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.763707 1 Sb dxy 29 -0.575398 1 Sb dxy + 36 -0.297537 1 Sb dxz 38 -0.247582 1 Sb dyz + 23 0.194080 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 1.872467D-01 + MO Center= -1.7D-14, 1.5D-13, 1.2D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.727182 1 Sb dxz 30 -0.563482 1 Sb dxz + 38 -0.476126 1 Sb dyz 35 0.223779 1 Sb dxy + 24 0.190060 1 Sb dxz 32 0.155333 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 1.872467D-01 + MO Center= 2.0D-13, 3.5D-14, 1.2D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.724166 1 Sb dyz 32 -0.562498 1 Sb dyz + 36 0.434392 1 Sb dxz 35 0.315429 1 Sb dxy + 26 0.189728 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 6.945711D-01 + MO Center= -8.2D-16, -1.7D-15, -9.5D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.882992 1 Sb s 34 -2.620292 1 Sb dxx + 37 -2.620292 1 Sb dyy 39 -2.620292 1 Sb dzz + 28 -1.007888 1 Sb dxx 31 -1.007888 1 Sb dyy + 33 -1.007888 1 Sb dzz 5 0.677436 1 Sb s + 4 -0.436241 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.926402D+01 + MO Center= -6.5D-16, -3.2D-16, 5.3D-15, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.961797 1 Sb dzz 22 -0.588322 1 Sb dxx + 25 -0.373476 1 Sb dyy 24 -0.344547 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.071874D+00 + MO Center= 8.1D-17, -3.5D-17, -2.1D-13, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.188980 1 Sb s 3 0.695660 1 Sb s + 2 -0.265373 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.661826D+00 + MO Center= -2.0D-14, -7.2D-14, 4.8D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.014135 1 Sb pz 12 -0.601343 1 Sb pz + 14 -0.566324 1 Sb py 11 0.335808 1 Sb py + 9 -0.176235 1 Sb pz 13 -0.153360 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-3.661826D+00 + MO Center= 2.2D-14, 7.2D-14, -3.9D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.970082 1 Sb py 15 0.586499 1 Sb pz + 11 -0.575221 1 Sb py 12 -0.347771 1 Sb pz + 13 0.296093 1 Sb px 10 -0.175572 1 Sb px + 8 -0.168579 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.661826D+00 + MO Center= -2.3D-15, 8.0D-16, -8.3D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.123175 1 Sb px 10 -0.665999 1 Sb px + 14 -0.333061 1 Sb py 11 0.197493 1 Sb py + 7 -0.195183 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.294136D+00 + MO Center= -1.2D-15, -5.9D-15, 2.9D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.015321 1 Sb dxx 33 -0.698954 1 Sb dzz + 22 -0.374842 1 Sb dxx 29 -0.331271 1 Sb dxy + 31 -0.316368 1 Sb dyy 27 0.258044 1 Sb dzz + 32 0.206199 1 Sb dyz + + Vector 20 Occ=1.000000D+00 E=-1.294136D+00 + MO Center= -2.8D-15, -2.8D-15, 3.8D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.969202 1 Sb dyy 33 -0.773828 1 Sb dzz + 32 -0.466286 1 Sb dyz 25 -0.357815 1 Sb dyy + 27 0.285686 1 Sb dzz 28 -0.195373 1 Sb dxx + 26 0.172146 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.294136D+00 + MO Center= 2.2D-14, -9.5D-15, 1.7D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.491995 1 Sb dxy 32 0.933981 1 Sb dyz + 23 -0.550823 1 Sb dxy 30 -0.388693 1 Sb dxz + 26 -0.344812 1 Sb dyz 33 -0.208672 1 Sb dzz + 31 0.162288 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.294136D+00 + MO Center= -2.4D-15, 2.2D-16, 4.9D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.697337 1 Sb dxz 32 0.711310 1 Sb dyz + 24 -0.626632 1 Sb dxz 26 -0.262605 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.294136D+00 + MO Center= -1.6D-14, 1.9D-14, 3.1D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.324876 1 Sb dyz 29 -1.024294 1 Sb dxy + 30 -0.586620 1 Sb dxz 26 -0.489125 1 Sb dyz + 23 0.378154 1 Sb dxy 31 0.251712 1 Sb dyy + 28 -0.242951 1 Sb dxx 24 0.216572 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-3.928210D-01 + MO Center= 1.4D-15, 1.2D-15, -3.8D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.658215 1 Sb s 4 0.574867 1 Sb s + 6 0.467063 1 Sb s 3 0.244957 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.330254D-01 + MO Center= -1.1D-12, -4.2D-13, -1.1D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.714824 1 Sb px 13 -0.361285 1 Sb px + 18 -0.361174 1 Sb pz 17 0.284897 1 Sb py + 19 -0.247556 1 Sb px 15 0.182544 1 Sb pz + 10 0.163387 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-1.330254D-01 + MO Center= 1.0D-12, 5.2D-13, 8.2D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.768954 1 Sb pz 15 -0.388643 1 Sb pz + 16 0.323352 1 Sb px 21 -0.266302 1 Sb pz + 12 0.175759 1 Sb pz 13 -0.163428 1 Sb px + 17 0.163521 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-1.330254D-01 + MO Center= 3.2D-14, -1.4D-13, -1.6D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.784016 1 Sb py 14 -0.396256 1 Sb py + 16 -0.327195 1 Sb px 20 -0.271518 1 Sb py + 11 0.179202 1 Sb py 13 0.165370 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.159786D-01 + MO Center= 5.9D-15, -4.5D-14, -2.6D-11, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.919178 1 Sb s 5 -1.892178 1 Sb s + 34 -1.198736 1 Sb dxx 37 -1.198736 1 Sb dyy + 39 -1.198736 1 Sb dzz 28 -0.496044 1 Sb dxx + 31 -0.496044 1 Sb dyy 33 -0.496044 1 Sb dzz + 4 -0.441502 1 Sb s 3 -0.346935 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.529575D-01 + MO Center= 1.0D-13, 7.0D-14, 2.6D-11, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.338540 1 Sb pz 18 1.225069 1 Sb pz + 15 -0.417099 1 Sb pz 12 0.180966 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.529575D-01 + MO Center= 5.5D-16, -9.0D-16, 2.1D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.321909 1 Sb py 17 1.209847 1 Sb py + 14 -0.411917 1 Sb py 19 -0.210431 1 Sb px + 16 -0.192592 1 Sb px 11 0.178718 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.529575D-01 + MO Center= -1.1D-13, -1.7D-14, 2.1D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.321901 1 Sb px 16 1.209840 1 Sb px + 13 -0.411914 1 Sb px 20 0.210418 1 Sb py + 17 0.192580 1 Sb py 10 0.178717 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.618611D-01 + MO Center= -4.3D-14, 2.3D-14, 1.8D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.996066 1 Sb dzz 37 -0.755559 1 Sb dyy + 33 -0.316738 1 Sb dzz 31 0.240259 1 Sb dyy + 34 -0.240507 1 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.618611D-01 + MO Center= -1.2D-13, 1.9D-13, 2.0D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.998504 1 Sb dxx 37 -0.695328 1 Sb dyy + 28 -0.317513 1 Sb dxx 39 -0.303176 1 Sb dzz + 36 -0.247444 1 Sb dxz 31 0.221106 1 Sb dyy + 38 -0.172487 1 Sb dyz 35 -0.163714 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.618611D-01 + MO Center= -6.7D-13, -1.4D-13, 4.6D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.492860 1 Sb dxy 38 -0.989511 1 Sb dyz + 29 -0.474713 1 Sb dxy 32 0.314653 1 Sb dyz + 36 -0.206444 1 Sb dxz 23 0.159710 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.618611D-01 + MO Center= 6.7D-13, -6.2D-14, 9.6D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.457625 1 Sb dyz 35 0.995205 1 Sb dxy + 32 -0.463508 1 Sb dyz 29 -0.316464 1 Sb dxy + 36 0.263699 1 Sb dxz 26 0.155941 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 2.618611D-01 + MO Center= 1.8D-13, 3.3D-14, 1.4D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.756520 1 Sb dxz 30 -0.558554 1 Sb dxz + 38 -0.358811 1 Sb dyz 24 0.187917 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 7.487439D-01 + MO Center= -9.0D-16, -1.8D-16, -4.9D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.840273 1 Sb s 34 -2.607879 1 Sb dxx + 37 -2.607879 1 Sb dyy 39 -2.607879 1 Sb dzz + 28 -0.987552 1 Sb dxx 31 -0.987552 1 Sb dyy + 33 -0.987552 1 Sb dzz 5 0.661007 1 Sb s + 4 -0.411657 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 8 7 13 + overlap 1.000 1.000 0.691 0.913 0.755 1.000 0.734 0.958 0.711 0.743 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 10 14 15 16 17 18 19 20 + overlap 0.913 0.822 0.619 0.915 1.000 0.906 0.911 0.992 0.769 0.666 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 23 21 22 24 25 27 26 28 29 31 + overlap 0.882 0.878 0.901 1.000 0.773 0.868 0.878 1.000 0.716 0.970 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 33 32 34 36 35 37 38 39 + overlap 0.745 0.935 0.944 0.902 0.985 0.902 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.00E-4 3.04E-4 3.06E-4 5.10E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.2 1.2 1.2 1.2 0.19 0.0 0.0 0.0 +dft:xcrho 54 61 72 0.17 0.18 0.18 0.17 0.18 0.18 2.54E-3 0.0 0.0 0.0 +dft:tabcd 54 61 72 0.24 0.25 0.25 0.24 0.25 0.25 3.54E-3 0.0 0.0 0.0 +dft:ebf 54 61 72 6.30E-2 6.40E-2 6.50E-2 6.14E-2 6.37E-2 6.54E-2 9.08E-4 0.0 0.0 0.0 +dft:excf 54 61 72 4.40E-2 4.62E-2 5.00E-2 4.40E-2 4.70E-2 4.93E-2 6.85E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 3.27E-3 3.27E-3 3.27E-3 2.52E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.67E-5 4.94E-5 5.27E-5 8.78E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.92E-3 1.92E-3 1.92E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.50E-3 6.00E-3 6.13E-3 6.13E-3 6.14E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.2 1.2 1.2 1.2 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 6.00E-3 7.50E-3 8.00E-3 5.70E-3 5.81E-3 5.84E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.75E-3 1.20E-2 1.28E-2 1.28E-2 1.28E-2 1.28E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 7.88D-05s + + + Task times cpu: 1.4s wall: 1.4s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F T T F 0.000000 1.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 137.5 + Time prior to 1st pass: 137.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6314.8830912197 -6.31D+03 1.96D-02 7.57D-01 137.7 + 8.76D-03 7.56D-01 + d= 0,ls=0.0,diis 2 -6314.9001494749 -1.71D-02 8.46D-03 4.54D-03 137.9 + 5.34D-03 2.60D-03 + d= 0,ls=0.0,diis 3 -6314.9022286866 -2.08D-03 2.94D-03 1.96D-03 138.1 + 1.93D-03 1.43D-03 + d= 0,ls=0.0,diis 4 -6314.9033509052 -1.12D-03 1.60D-04 2.50D-06 138.3 + 8.65D-05 1.19D-06 + d= 0,ls=0.0,diis 5 -6314.9033531068 -2.20D-06 6.83D-06 6.46D-09 138.5 + 5.70D-06 2.83D-09 + d= 0,ls=0.0,diis 6 -6314.9033531122 -5.37D-09 5.72D-08 5.70D-13 138.7 + 3.94D-08 2.54D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6314.903353112219 + One electron energy = -8692.328790183752 + Coulomb energy = 2543.223450119106 + Exchange-Corr. energy = -165.798013047573 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000070936 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.926351D+01 + MO Center= 6.7D-17, -2.9D-16, -1.1D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.938214 1 Sb dzz 25 -0.651759 1 Sb dyy + 26 -0.363637 1 Sb dyz 22 -0.286455 1 Sb dxx + 24 0.222195 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.077305D+00 + MO Center= 5.6D-16, 5.2D-16, 2.2D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.192830 1 Sb s 3 0.695779 1 Sb s + 2 -0.265284 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.666785D+00 + MO Center= -6.3D-16, -3.1D-18, -3.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.901199 1 Sb pz 14 0.642171 1 Sb py + 12 -0.534426 1 Sb pz 11 -0.380818 1 Sb py + 13 0.382286 1 Sb px 10 -0.226702 1 Sb px + 9 -0.156625 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.666785D+00 + MO Center= 1.5D-16, 5.7D-17, 2.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.100746 1 Sb px 10 -0.652760 1 Sb px + 14 -0.318545 1 Sb py 15 -0.239947 1 Sb pz + 7 -0.191306 1 Sb px 11 0.188902 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.666785D+00 + MO Center= 1.5D-16, 4.7D-16, 5.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.925652 1 Sb py 15 -0.707779 1 Sb pz + 11 -0.548927 1 Sb py 12 0.419725 1 Sb pz + 8 -0.160875 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.302891D+00 + MO Center= -9.2D-16, 4.2D-17, -3.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.048628 1 Sb dxx 31 -0.655281 1 Sb dyy + 33 -0.393347 1 Sb dzz 22 -0.387202 1 Sb dxx + 25 0.241960 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.302891D+00 + MO Center= 6.4D-17, 1.1D-15, 4.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.983282 1 Sb dzz 31 -0.830196 1 Sb dyy + 27 -0.363073 1 Sb dzz 25 0.306546 1 Sb dyy + 28 -0.153087 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.302891D+00 + MO Center= -1.2D-16, -4.8D-16, 3.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.794132 1 Sb dxy 23 -0.662476 1 Sb dxy + 32 0.289148 1 Sb dyz 30 -0.235441 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.302891D+00 + MO Center= 5.7D-17, -6.9D-17, -1.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.787777 1 Sb dyz 26 -0.660130 1 Sb dyz + 29 -0.320337 1 Sb dxy 30 -0.265767 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.302891D+00 + MO Center= 3.7D-16, 4.4D-17, -2.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.802690 1 Sb dxz 24 -0.665636 1 Sb dxz + 32 0.302360 1 Sb dyz 29 0.185836 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-4.593626D-01 + MO Center= 7.3D-15, 9.2D-15, -1.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.677250 1 Sb s 4 0.520315 1 Sb s + 6 0.376442 1 Sb s 3 0.240218 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.024054D-01 + MO Center= 1.3D-14, 3.0D-15, 1.1D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.888157 1 Sb px 13 -0.443428 1 Sb px + 19 -0.246853 1 Sb px 10 0.200472 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-2.024054D-01 + MO Center= 2.4D-15, -7.0D-15, -8.0D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.631476 1 Sb py 18 0.628478 1 Sb pz + 14 -0.315276 1 Sb py 15 -0.313779 1 Sb pz + 20 -0.175512 1 Sb py 21 -0.174678 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-2.024054D-01 + MO Center= -1.7D-15, -2.2D-14, 2.5D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.629594 1 Sb py 18 -0.627872 1 Sb pz + 14 -0.314336 1 Sb py 15 0.313477 1 Sb pz + 20 -0.174988 1 Sb py 21 0.174510 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 7.739346D-02 + MO Center= 4.1D-14, 1.4D-13, -4.1D-14, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.871880 1 Sb s 5 -1.912339 1 Sb s + 34 -1.175615 1 Sb dxx 37 -1.175615 1 Sb dyy + 39 -1.175615 1 Sb dzz 28 -0.470171 1 Sb dxx + 31 -0.470171 1 Sb dyy 33 -0.470171 1 Sb dzz + 4 -0.404147 1 Sb s 3 -0.344221 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.104471D-01 + MO Center= -1.2D-14, 2.2D-15, 4.9D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.305885 1 Sb pz 18 1.157663 1 Sb pz + 15 -0.390281 1 Sb pz 19 -0.333401 1 Sb px + 16 -0.295559 1 Sb px 12 0.169186 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.104471D-01 + MO Center= -5.8D-14, -1.1D-14, -1.8D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.265430 1 Sb px 16 1.121800 1 Sb px + 13 -0.378190 1 Sb px 20 0.338804 1 Sb py + 21 0.317555 1 Sb pz 17 0.300349 1 Sb py + 18 0.281512 1 Sb pz 10 0.163945 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.104471D-01 + MO Center= 5.3D-15, -1.7D-13, 1.3D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.304493 1 Sb py 17 1.156430 1 Sb py + 14 -0.389865 1 Sb py 19 -0.323224 1 Sb px + 16 -0.286537 1 Sb px 11 0.169006 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.869578D-01 + MO Center= -1.5D-15, 7.9D-15, -1.3D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.999164 1 Sb dzz 37 -0.741655 1 Sb dyy + 33 -0.325859 1 Sb dzz 34 -0.257509 1 Sb dxx + 31 0.241877 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 1.869578D-01 + MO Center= -2.0D-15, 5.9D-16, -1.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.481837 1 Sb dyz 36 -0.898417 1 Sb dxz + 32 -0.483274 1 Sb dyz 35 0.469071 1 Sb dxy + 30 0.293002 1 Sb dxz 26 0.162975 1 Sb dyz + 29 -0.152979 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 1.869578D-01 + MO Center= -3.5D-14, 4.5D-14, 1.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.923357 1 Sb dxx 37 -0.655521 1 Sb dyy + 35 0.595243 1 Sb dxy 38 -0.413908 1 Sb dyz + 28 -0.301136 1 Sb dxx 39 -0.267837 1 Sb dzz + 31 0.213786 1 Sb dyy 29 -0.194127 1 Sb dxy + 36 -0.167185 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 1.869578D-01 + MO Center= 4.5D-14, 9.2D-15, -1.5D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.465822 1 Sb dxy 38 -0.650071 1 Sb dyz + 29 -0.478051 1 Sb dxy 34 -0.399992 1 Sb dxx + 36 -0.383361 1 Sb dxz 37 0.325968 1 Sb dyy + 32 0.212009 1 Sb dyz 23 0.161214 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 1.869578D-01 + MO Center= -3.3D-15, 8.4D-16, -1.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.506429 1 Sb dxz 35 0.726050 1 Sb dxy + 38 0.679267 1 Sb dyz 30 -0.491294 1 Sb dxz + 29 -0.236788 1 Sb dxy 32 -0.221530 1 Sb dyz + 24 0.165680 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 6.964636D-01 + MO Center= 1.5D-15, -2.5D-15, -2.7D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.889632 1 Sb s 34 -2.621909 1 Sb dxx + 37 -2.621909 1 Sb dyy 39 -2.621909 1 Sb dzz + 28 -1.009716 1 Sb dxx 31 -1.009716 1 Sb dyy + 33 -1.009716 1 Sb dzz 5 0.678185 1 Sb s + 4 -0.437949 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.926131D+01 + MO Center= -6.8D-17, 3.5D-16, -1.5D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.396679 1 Sb dxy 27 0.490033 1 Sb dzz + 26 -0.459918 1 Sb dyz 25 -0.380665 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.072436D+00 + MO Center= 3.2D-16, 3.3D-17, -4.1D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.186341 1 Sb s 3 0.695213 1 Sb s + 2 -0.265257 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.661669D+00 + MO Center= 1.4D-16, -2.2D-16, 1.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.058330 1 Sb py 11 -0.627440 1 Sb py + 15 -0.462367 1 Sb pz 12 0.274118 1 Sb pz + 13 -0.197754 1 Sb px 8 -0.183873 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.661669D+00 + MO Center= 2.0D-16, 6.5D-17, 5.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.053991 1 Sb pz 12 -0.624867 1 Sb pz + 14 0.401017 1 Sb py 13 -0.318184 1 Sb px + 11 -0.237746 1 Sb py 10 0.188638 1 Sb px + 9 -0.183119 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.661669D+00 + MO Center= -8.4D-16, -6.5D-18, 1.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.110227 1 Sb px 10 -0.658208 1 Sb px + 14 0.303439 1 Sb py 15 0.219710 1 Sb pz + 7 -0.192889 1 Sb px 11 -0.179897 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.293146D+00 + MO Center= 6.2D-17, 1.6D-17, 2.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.009063 1 Sb dxx 33 -0.790723 1 Sb dzz + 22 -0.372461 1 Sb dxx 27 0.291868 1 Sb dzz + 31 -0.218340 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.293146D+00 + MO Center= 8.4D-17, 8.1D-17, -1.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.913163 1 Sb dyy 30 0.826636 1 Sb dxz + 33 -0.646616 1 Sb dzz 25 -0.337063 1 Sb dyy + 24 -0.305124 1 Sb dxz 28 -0.266547 1 Sb dxx + 27 0.238676 1 Sb dzz 32 0.228921 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.293146D+00 + MO Center= -3.1D-16, 1.1D-17, -1.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.824986 1 Sb dxy 23 -0.673631 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.293146D+00 + MO Center= -4.1D-17, -2.7D-16, -4.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.782427 1 Sb dyz 26 -0.657921 1 Sb dyz + 30 0.257351 1 Sb dxz 31 -0.220837 1 Sb dyy + + Vector 23 Occ=1.000000D+00 E=-1.293146D+00 + MO Center= -4.8D-16, 1.0D-16, -1.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.618417 1 Sb dxz 24 -0.597383 1 Sb dxz + 31 -0.431860 1 Sb dyy 32 -0.403493 1 Sb dyz + 33 0.266800 1 Sb dzz 29 0.207252 1 Sb dxy + 28 0.165061 1 Sb dxx 25 0.159406 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-3.870930D-01 + MO Center= 3.4D-15, 3.8D-15, -3.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.653292 1 Sb s 4 0.574244 1 Sb s + 6 0.486515 1 Sb s 3 0.244002 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.283899D-01 + MO Center= -1.3D-14, 6.9D-14, -4.3D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.669832 1 Sb py 16 0.494369 1 Sb px + 14 -0.340443 1 Sb py 13 -0.251264 1 Sb px + 20 -0.249661 1 Sb py 19 -0.184262 1 Sb px + 11 0.153999 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-1.283899D-01 + MO Center= 1.9D-14, 1.2D-14, -9.3D-16, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.672260 1 Sb px 17 -0.490183 1 Sb py + 13 -0.341677 1 Sb px 19 -0.250565 1 Sb px + 14 0.249136 1 Sb py 20 0.182702 1 Sb py + 10 0.154557 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.283899D-01 + MO Center= 5.5D-15, 6.7D-15, 6.6D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.829830 1 Sb pz 15 -0.421762 1 Sb pz + 21 -0.309295 1 Sb pz 12 0.190783 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.130414D-01 + MO Center= 3.6D-14, -1.6D-15, -1.1D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.969583 1 Sb s 5 -1.885057 1 Sb s + 34 -1.222212 1 Sb dxx 37 -1.222212 1 Sb dyy + 39 -1.222212 1 Sb dzz 28 -0.508317 1 Sb dxx + 31 -0.508317 1 Sb dyy 33 -0.508317 1 Sb dzz + 4 -0.453244 1 Sb s 3 -0.347905 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.500013D-01 + MO Center= -3.0D-14, -2.7D-14, 1.0D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.246688 1 Sb pz 18 1.154075 1 Sb pz + 15 -0.394463 1 Sb pz 19 -0.370627 1 Sb px + 16 -0.343094 1 Sb px 20 -0.300027 1 Sb py + 17 -0.277739 1 Sb py 12 0.171198 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.500013D-01 + MO Center= 1.1D-14, 6.2D-15, 1.4D-14, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.105033 1 Sb py 17 1.022943 1 Sb py + 19 0.602116 1 Sb px 16 0.557386 1 Sb px + 21 0.444939 1 Sb pz 18 0.411886 1 Sb pz + 14 -0.349642 1 Sb py 13 -0.190515 1 Sb px + 11 0.151746 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.500013D-01 + MO Center= -2.9D-14, 9.4D-15, -1.4D-15, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.132124 1 Sb px 16 1.048021 1 Sb px + 20 -0.685928 1 Sb py 17 -0.634973 1 Sb py + 13 -0.358214 1 Sb px 14 0.217034 1 Sb py + 21 0.171493 1 Sb pz 18 0.158753 1 Sb pz + 10 0.155466 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.675020D-01 + MO Center= 2.4D-15, -7.3D-14, 1.7D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.953740 1 Sb dyy 38 -0.631986 1 Sb dyz + 34 -0.514429 1 Sb dxx 39 -0.439310 1 Sb dzz + 36 -0.340928 1 Sb dxz 31 -0.302647 1 Sb dyy + 32 0.200546 1 Sb dyz 28 0.163242 1 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.675020D-01 + MO Center= -1.6D-14, -1.5D-15, 3.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.672523 1 Sb dxy 29 -0.530736 1 Sb dxy + 36 -0.531976 1 Sb dxz 38 -0.251140 1 Sb dyz + 37 -0.180402 1 Sb dyy 23 0.178493 1 Sb dxy + 30 0.168810 1 Sb dxz 34 0.163719 1 Sb dxx + + Vector 34 Occ=0.000000D+00 E= 2.675020D-01 + MO Center= 1.5D-14, -5.3D-16, 3.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.940334 1 Sb dzz 34 -0.849884 1 Sb dxx + 33 -0.298393 1 Sb dzz 28 0.269691 1 Sb dxx + + Vector 35 Occ=0.000000D+00 E= 2.675020D-01 + MO Center= 1.8D-15, -2.7D-15, 1.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.596584 1 Sb dyz 32 -0.506638 1 Sb dyz + 35 0.460260 1 Sb dxy 37 0.362937 1 Sb dyy + 36 0.275826 1 Sb dxz 34 -0.268774 1 Sb dxx + 26 0.170388 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 2.675020D-01 + MO Center= -3.4D-15, 1.1D-15, -4.9D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.668417 1 Sb dxz 30 -0.529433 1 Sb dxz + 35 0.483221 1 Sb dxy 38 -0.478604 1 Sb dyz + 24 0.178054 1 Sb dxz 29 -0.153339 1 Sb dxy + 32 0.151874 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 7.518164D-01 + MO Center= 3.4D-16, -5.9D-16, -2.0D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.798585 1 Sb s 34 -2.598077 1 Sb dxx + 37 -2.598077 1 Sb dyy 39 -2.598077 1 Sb dzz + 28 -0.984602 1 Sb dxx 31 -0.984602 1 Sb dyy + 33 -0.984602 1 Sb dzz 5 0.677371 1 Sb s + 4 -0.410796 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 9 7 7 11 + overlap 1.000 1.000 0.810 0.904 0.724 1.000 0.791 0.707 0.680 0.625 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 12 10 14 15 17 18 16 19 20 + overlap 0.764 0.767 0.799 0.567 1.000 0.791 0.782 0.936 0.894 0.801 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 26 27 27 28 29 30 + overlap 0.985 0.919 0.831 1.000 0.781 0.773 0.623 1.000 0.969 0.709 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 34 35 34 33 36 37 38 39 + overlap 0.710 0.751 0.713 0.561 0.789 0.776 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7508 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.05E-4 3.08E-4 3.10E-4 5.17E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.2 1.2 1.2 1.2 0.19 0.0 0.0 0.0 +dft:xcrho 42 63 108 0.17 0.18 0.18 0.18 0.18 0.18 1.71E-3 0.0 0.0 0.0 +dft:tabcd 42 62 108 0.24 0.25 0.26 0.24 0.25 0.26 2.37E-3 0.0 0.0 0.0 +dft:ebf 42 63 108 5.80E-2 6.42E-2 6.70E-2 6.16E-2 6.39E-2 6.69E-2 6.20E-4 0.0 0.0 0.0 +dft:excf 42 62 108 4.30E-2 4.52E-2 4.70E-2 4.33E-2 4.60E-2 4.81E-2 4.45E-4 0.0 0.0 0.0 +dft:diag 13 13 13 0.0 0.0 0.0 3.27E-3 3.27E-3 3.28E-3 2.52E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.82E-5 4.97E-5 5.22E-5 8.70E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 7.50E-4 1.00E-3 2.01E-3 2.01E-3 2.01E-3 1.68E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.00E-3 6.00E-3 6.22E-3 6.22E-3 6.22E-3 1.04E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.2 1.2 1.2 1.2 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.00E-3 4.00E-3 5.67E-3 5.78E-3 5.83E-3 6.40E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.25E-3 1.30E-2 1.28E-2 1.28E-2 1.28E-2 1.28E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 1.60D-04s + + + Task times cpu: 1.4s wall: 1.4s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F T T F 0.000000 1.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 138.9 + Time prior to 1st pass: 138.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6314.9694190562 -6.31D+03 1.96D-02 7.23D-01 139.1 + 8.47D-03 7.22D-01 + d= 0,ls=0.0,diis 2 -6314.9859264041 -1.65D-02 8.67D-03 4.59D-03 139.3 + 5.42D-03 2.65D-03 + d= 0,ls=0.0,diis 3 -6314.9879973870 -2.07D-03 3.07D-03 2.06D-03 139.5 + 1.94D-03 1.49D-03 + d= 0,ls=0.0,diis 4 -6314.9892049239 -1.21D-03 1.64D-04 2.46D-06 139.7 + 7.48D-05 1.25D-06 + d= 0,ls=0.0,diis 5 -6314.9892071533 -2.23D-06 7.21D-06 6.75D-09 139.9 + 8.03D-06 2.87D-09 + d= 0,ls=0.0,diis 6 -6314.9892071592 -5.87D-09 1.61D-07 1.97D-12 140.1 + 9.87D-08 9.90D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6314.989207159210 + One electron energy = -8692.283985495555 + Coulomb energy = 2543.178343362660 + Exchange-Corr. energy = -165.883565026317 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000071724 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.926390D+01 + MO Center= 2.6D-16, 1.5D-15, 1.6D-15, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.194298 1 Sb dxz 23 1.177245 1 Sb dxy + 26 0.289828 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.078797D+00 + MO Center= 4.0D-16, 5.2D-16, -1.7D-13, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.192278 1 Sb s 3 0.695651 1 Sb s + 2 -0.265251 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.667941D+00 + MO Center= -1.0D-14, 1.1D-14, 6.9D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.163642 1 Sb pz 12 -0.690010 1 Sb pz + 9 -0.202218 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.667941D+00 + MO Center= -1.1D-15, -1.1D-14, -6.7D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.163978 1 Sb py 11 -0.690209 1 Sb py + 8 -0.202276 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.667941D+00 + MO Center= 1.0D-14, -6.9D-16, -6.7D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.164446 1 Sb px 10 -0.690487 1 Sb px + 7 -0.202358 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.303668D+00 + MO Center= -1.7D-15, -1.3D-15, 1.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.919343 1 Sb dxx 31 -0.903043 1 Sb dyy + 22 -0.339439 1 Sb dxx 25 0.333421 1 Sb dyy + 29 -0.205429 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.303668D+00 + MO Center= 2.8D-16, -9.9D-17, 4.3D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.058972 1 Sb dzz 31 -0.539562 1 Sb dyy + 28 -0.519410 1 Sb dxx 27 -0.390993 1 Sb dzz + 25 0.199217 1 Sb dyy 22 0.191776 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.303668D+00 + MO Center= -4.5D-15, 2.8D-15, 3.3D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.813150 1 Sb dyz 26 -0.669450 1 Sb dyz + 29 -0.254034 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.303668D+00 + MO Center= -1.4D-16, -7.5D-15, 3.2D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.787626 1 Sb dxz 24 -0.660027 1 Sb dxz + 29 -0.424632 1 Sb dxy 23 0.156783 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.303668D+00 + MO Center= 5.8D-15, 7.0D-15, 2.6D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.754992 1 Sb dxy 23 -0.647977 1 Sb dxy + 30 0.417257 1 Sb dxz 32 0.275116 1 Sb dyz + 24 -0.154060 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-4.595209D-01 + MO Center= 6.5D-15, 4.7D-15, -3.2D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.678259 1 Sb s 4 0.518738 1 Sb s + 6 0.374188 1 Sb s 3 0.240084 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.026626D-01 + MO Center= 6.1D-14, -4.1D-13, -1.2D-12, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.870827 1 Sb py 14 -0.434901 1 Sb py + 20 -0.243709 1 Sb py 11 0.196604 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-2.026626D-01 + MO Center= -2.3D-13, 4.1D-13, 1.4D-12, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.875619 1 Sb pz 15 -0.437295 1 Sb pz + 21 -0.245050 1 Sb pz 12 0.197686 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-2.026626D-01 + MO Center= 1.9D-13, 2.9D-14, -1.2D-12, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.879499 1 Sb px 13 -0.439232 1 Sb px + 19 -0.246136 1 Sb px 10 0.198562 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 7.666000D-02 + MO Center= 3.1D-13, -9.3D-14, -2.5D-11, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.895105 1 Sb s 5 -1.907216 1 Sb s + 34 -1.186208 1 Sb dxx 37 -1.186208 1 Sb dyy + 39 -1.186208 1 Sb dzz 28 -0.476838 1 Sb dxx + 31 -0.476838 1 Sb dyy 33 -0.476838 1 Sb dzz + 4 -0.410857 1 Sb s 3 -0.344480 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.076743D-01 + MO Center= -7.2D-12, 1.2D-12, 2.4D-12, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.275057 1 Sb px 16 1.131405 1 Sb px + 21 -0.383785 1 Sb pz 13 -0.381519 1 Sb px + 18 -0.340547 1 Sb pz 20 -0.207843 1 Sb py + 17 -0.184427 1 Sb py 10 0.165380 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.076743D-01 + MO Center= 6.9D-12, -1.1D-12, 2.4D-11, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.291886 1 Sb pz 18 1.146338 1 Sb pz + 15 -0.386555 1 Sb pz 19 0.378769 1 Sb px + 16 0.336096 1 Sb px 12 0.167563 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.076743D-01 + MO Center= 6.1D-15, 4.1D-14, 2.6D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.330127 1 Sb py 17 1.180270 1 Sb py + 14 -0.397997 1 Sb py 19 0.216850 1 Sb px + 16 0.192419 1 Sb px 11 0.172523 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.867566D-01 + MO Center= -6.7D-14, -2.2D-14, 1.1D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.917988 1 Sb dzz 37 0.876923 1 Sb dyy + 33 0.299274 1 Sb dzz 31 -0.285886 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 1.867566D-01 + MO Center= 1.9D-14, 1.6D-15, 2.6D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.040463 1 Sb dxx 37 -0.560037 1 Sb dyy + 39 -0.480425 1 Sb dzz 28 -0.339202 1 Sb dxx + 31 0.182578 1 Sb dyy 33 0.156624 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 1.867566D-01 + MO Center= 1.1D-13, -1.0D-13, 1.0D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.343651 1 Sb dxz 38 -1.165902 1 Sb dyz + 30 -0.438045 1 Sb dxz 32 0.380096 1 Sb dyz + 35 -0.236151 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 1.867566D-01 + MO Center= -8.3D-14, 1.0D-13, 1.7D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.790301 1 Sb dxy 29 -0.583657 1 Sb dxy + 23 0.196808 1 Sb dxy 36 0.191023 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 1.867566D-01 + MO Center= -2.2D-14, 6.7D-15, 1.0D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.364639 1 Sb dyz 36 1.182285 1 Sb dxz + 32 -0.444887 1 Sb dyz 30 -0.385438 1 Sb dxz + 26 0.150015 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 6.944466D-01 + MO Center= -7.7D-15, 3.2D-15, -7.6D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.873569 1 Sb s 34 -2.618540 1 Sb dxx + 37 -2.618540 1 Sb dyy 39 -2.618540 1 Sb dzz + 28 -1.010521 1 Sb dxx 31 -1.010521 1 Sb dyy + 33 -1.010521 1 Sb dzz 5 0.687426 1 Sb s + 4 -0.440769 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.926172D+01 + MO Center= -3.7D-16, 3.0D-17, 3.6D-15, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.939179 1 Sb dzz 25 -0.649992 1 Sb dyy + 24 -0.326931 1 Sb dxz 22 -0.289187 1 Sb dxx + 23 0.245556 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.074062D+00 + MO Center= 2.0D-16, 3.0D-16, -1.7D-13, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.185389 1 Sb s 3 0.695045 1 Sb s + 2 -0.265214 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.662994D+00 + MO Center= 1.4D-14, 8.8D-15, 7.0D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.163309 1 Sb pz 12 -0.689628 1 Sb pz + 9 -0.202092 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.662994D+00 + MO Center= -5.2D-15, -1.3D-14, -6.5D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.067765 1 Sb py 11 -0.632988 1 Sb py + 13 0.468560 1 Sb px 10 -0.277770 1 Sb px + 8 -0.185494 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.662994D+00 + MO Center= -8.4D-15, 3.7D-15, -6.6D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.067306 1 Sb px 10 -0.632716 1 Sb px + 14 -0.477022 1 Sb py 11 0.282786 1 Sb py + 7 -0.185415 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.294070D+00 + MO Center= 2.0D-16, -9.9D-17, 3.9D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.938531 1 Sb dxx 33 -0.899074 1 Sb dzz + 22 -0.346399 1 Sb dxx 27 0.331836 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.294070D+00 + MO Center= 1.3D-15, 2.8D-15, 4.0D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.738921 1 Sb dyz 26 -0.641812 1 Sb dyz + 30 -0.552549 1 Sb dxz 24 0.203939 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.294070D+00 + MO Center= -1.5D-14, 3.4D-16, 1.8D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.000079 1 Sb dyy 30 0.624882 1 Sb dxz + 33 -0.517261 1 Sb dzz 28 -0.482819 1 Sb dxx + 25 -0.369116 1 Sb dyy 24 -0.230636 1 Sb dxz + 27 0.190914 1 Sb dzz 22 0.178202 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.294070D+00 + MO Center= 1.3D-14, -1.2D-15, 3.8D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.639929 1 Sb dxz 24 -0.605276 1 Sb dxz + 32 0.607009 1 Sb dyz 31 -0.328730 1 Sb dyy + 26 -0.224039 1 Sb dyz 33 0.218063 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.294070D+00 + MO Center= -5.3D-17, -7.0D-16, 4.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.840289 1 Sb dxy 23 -0.679226 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-3.860356D-01 + MO Center= 8.5D-15, 4.1D-15, -3.0D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.642675 1 Sb s 4 0.577194 1 Sb s + 6 0.506658 1 Sb s 3 0.242809 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.288412D-01 + MO Center= -1.2D-13, -6.0D-13, 7.5D-13, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.787881 1 Sb pz 15 -0.402069 1 Sb pz + 21 -0.308578 1 Sb pz 17 -0.236073 1 Sb py + 12 0.181918 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.288412D-01 + MO Center= -2.5D-14, 6.1D-13, -1.1D-12, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.789151 1 Sb py 14 -0.402717 1 Sb py + 20 -0.309075 1 Sb py 18 0.234427 1 Sb pz + 11 0.182211 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-1.288412D-01 + MO Center= 1.5D-13, 5.1D-15, -1.3D-12, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.821821 1 Sb px 13 -0.419389 1 Sb px + 19 -0.321871 1 Sb px 10 0.189754 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.085737D-01 + MO Center= 3.8D-14, 6.1D-14, -1.6D-11, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.950190 1 Sb s 5 -1.893744 1 Sb s + 34 -1.213976 1 Sb dxx 37 -1.213976 1 Sb dyy + 39 -1.213976 1 Sb dzz 28 -0.500962 1 Sb dxx + 31 -0.500962 1 Sb dyy 33 -0.500962 1 Sb dzz + 4 -0.445931 1 Sb s 3 -0.348311 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.499301D-01 + MO Center= 1.5D-13, 2.5D-13, 1.7D-11, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.331805 1 Sb pz 18 1.242622 1 Sb pz + 15 -0.425879 1 Sb pz 12 0.184881 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.499301D-01 + MO Center= -1.3D-13, 2.5D-14, 1.3D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.311440 1 Sb px 16 1.223621 1 Sb px + 13 -0.419367 1 Sb px 20 -0.233080 1 Sb py + 17 -0.217472 1 Sb py 10 0.182054 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.499301D-01 + MO Center= -6.2D-14, -3.2D-13, 1.4D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.311305 1 Sb py 17 1.223495 1 Sb py + 14 -0.419323 1 Sb py 19 0.232917 1 Sb px + 16 0.217320 1 Sb px 11 0.182035 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.667173D-01 + MO Center= 3.0D-13, 4.1D-13, 3.5D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.512698 1 Sb dxy 36 0.785927 1 Sb dxz + 38 0.587723 1 Sb dyz 29 -0.479490 1 Sb dxy + 30 -0.249121 1 Sb dxz 32 -0.186295 1 Sb dyz + 23 0.161231 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 2.667173D-01 + MO Center= 8.7D-16, -2.1D-14, 1.4D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.984547 1 Sb dzz 37 -0.784779 1 Sb dyy + 33 -0.312079 1 Sb dzz 31 0.248757 1 Sb dyy + 34 -0.199769 1 Sb dxx + + Vector 34 Occ=0.000000D+00 E= 2.667173D-01 + MO Center= -1.1D-13, -3.2D-14, 1.9D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.014575 1 Sb dxx 37 -0.676838 1 Sb dyy + 39 -0.337737 1 Sb dzz 28 -0.321597 1 Sb dxx + 36 -0.235137 1 Sb dxz 31 0.214542 1 Sb dyy + + Vector 35 Occ=0.000000D+00 E= 2.667173D-01 + MO Center= -1.7D-13, -5.2D-13, 8.2D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.303100 1 Sb dxz 35 -0.973692 1 Sb dxy + 38 0.757532 1 Sb dyz 30 -0.413053 1 Sb dxz + 29 0.308638 1 Sb dxy 32 -0.240120 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 2.667173D-01 + MO Center= -2.0D-14, 1.2D-13, 1.2D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.530627 1 Sb dyz 36 -0.944265 1 Sb dxz + 32 -0.485174 1 Sb dyz 30 0.299310 1 Sb dxz + 26 0.163142 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 7.535202D-01 + MO Center= -2.4D-16, -7.1D-16, -1.1D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.810902 1 Sb s 34 -2.601187 1 Sb dxx + 37 -2.601187 1 Sb dyy 39 -2.601187 1 Sb dzz + 28 -0.986206 1 Sb dxx 31 -0.986206 1 Sb dyy + 33 -0.986206 1 Sb dzz 5 0.673046 1 Sb s + 4 -0.412588 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 8 7 11 + overlap 1.000 1.000 0.954 0.961 0.991 1.000 0.812 0.890 0.772 0.706 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 13 14 12 15 16 17 18 21 19 + overlap 0.742 0.734 0.828 0.646 1.000 0.984 0.943 0.928 0.799 0.840 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 22 23 24 26 25 27 28 30 29 + overlap 0.952 0.858 0.946 1.000 0.892 0.899 0.991 1.000 0.959 0.959 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 33 34 36 32 35 37 38 39 + overlap 0.998 0.983 0.973 0.927 0.850 0.793 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7509 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.06E-4 3.08E-4 3.09E-4 5.15E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.20 0.0 0.0 0.0 +dft:xcrho 54 61 66 0.17 0.18 0.19 0.18 0.18 0.18 2.76E-3 0.0 0.0 0.0 +dft:tabcd 54 61 66 0.24 0.25 0.26 0.24 0.25 0.27 4.02E-3 0.0 0.0 0.0 +dft:ebf 54 61 66 5.60E-2 6.12E-2 6.50E-2 6.17E-2 6.37E-2 6.86E-2 1.04E-3 0.0 0.0 0.0 +dft:excf 54 61 66 4.40E-2 4.82E-2 5.10E-2 4.54E-2 4.85E-2 5.19E-2 7.87E-4 0.0 0.0 0.0 +dft:diag 13 13 13 9.99E-4 1.00E-3 1.00E-3 3.28E-3 3.28E-3 3.29E-3 2.53E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.79E-5 5.05E-5 5.41E-5 9.02E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.93E-3 1.94E-3 1.94E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.50E-3 5.00E-3 6.19E-3 6.20E-3 6.20E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.20 0.0 0.0 0.0 +dft:dgemm 91 91 91 6.00E-3 7.50E-3 9.00E-3 5.76E-3 5.87E-3 5.91E-3 6.49E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 9.00E-3 1.20E-2 1.23E-2 1.24E-2 1.24E-2 1.24E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 1.4s wall: 1.4s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F T 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 T T F F F 1.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBEOP Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + OP_PBE96 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 140.3 + Time prior to 1st pass: 140.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6314.4335654393 -6.31D+03 1.89D-02 8.66D-01 140.5 + 8.53D-03 8.65D-01 + d= 0,ls=0.0,diis 2 -6314.4490499979 -1.55D-02 9.59D-03 4.61D-03 140.7 + 5.12D-03 2.55D-03 + d= 0,ls=0.0,diis 3 -6314.4511669746 -2.12D-03 3.46D-03 2.39D-03 140.9 + 1.97D-03 1.65D-03 + d= 0,ls=0.0,diis 4 -6314.4526623958 -1.50D-03 2.02D-04 3.80D-06 141.0 + 8.97D-05 1.67D-06 + d= 0,ls=0.0,diis 5 -6314.4526658699 -3.47D-06 8.03D-06 6.23D-09 141.2 + 6.11D-06 2.64D-09 + d= 0,ls=0.0,diis 6 -6314.4526658762 -6.27D-09 1.56D-07 1.67D-12 141.4 + 5.51D-08 3.94D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6314.452665876180 + One electron energy = -8691.878056962045 + Coulomb energy = 2542.756652877112 + Exchange-Corr. energy = -165.331261791247 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000077978 + + Total iterative time = 1.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.925752D+01 + MO Center= 9.0D-17, 1.2D-16, 5.0D-18, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.948492 1 Sb dzz 22 -0.653113 1 Sb dxx + 24 0.343727 1 Sb dxz 25 -0.295379 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.065490D+00 + MO Center= -3.1D-16, -3.1D-16, -2.0D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.196580 1 Sb s 3 0.696004 1 Sb s + 2 -0.265588 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.656659D+00 + MO Center= -1.3D-16, -2.4D-16, -5.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.069555 1 Sb pz 12 -0.634565 1 Sb pz + 13 -0.474722 1 Sb px 10 0.281652 1 Sb px + 9 -0.186001 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.656659D+00 + MO Center= 1.7D-16, 7.5D-16, -1.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.153773 1 Sb py 11 -0.684532 1 Sb py + 8 -0.200647 1 Sb py 13 0.167267 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.656659D+00 + MO Center= -2.2D-16, -3.9D-16, -1.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.056767 1 Sb px 10 -0.626979 1 Sb px + 15 0.463921 1 Sb pz 12 -0.275243 1 Sb pz + 14 -0.195236 1 Sb py 7 -0.183778 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.295212D+00 + MO Center= 1.7D-16, -3.6D-16, 7.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.055051 1 Sb dyy 28 -0.584088 1 Sb dxx + 33 -0.470963 1 Sb dzz 25 -0.389730 1 Sb dyy + 22 0.215759 1 Sb dxx 27 0.173971 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.295212D+00 + MO Center= -5.3D-16, -1.7D-16, -8.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.820028 1 Sb dzz 28 -0.731007 1 Sb dxx + 32 -0.709562 1 Sb dyz 30 -0.594971 1 Sb dxz + 27 -0.302914 1 Sb dzz 29 -0.299262 1 Sb dxy + 22 0.270030 1 Sb dxx 26 0.262108 1 Sb dyz + 24 0.219779 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.295212D+00 + MO Center= 2.3D-16, 2.8D-16, -4.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.313160 1 Sb dyz 30 0.691432 1 Sb dxz + 29 0.494882 1 Sb dxy 28 -0.488237 1 Sb dxx + 26 -0.485074 1 Sb dyz 33 0.475423 1 Sb dzz + 24 -0.255411 1 Sb dxz 23 -0.182807 1 Sb dxy + 22 0.180352 1 Sb dxx 27 -0.175619 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.295212D+00 + MO Center= -9.0D-17, -1.5D-16, 5.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.371985 1 Sb dxz 32 -1.059747 1 Sb dyz + 29 0.588160 1 Sb dxy 24 -0.506804 1 Sb dxz + 26 0.391465 1 Sb dyz 23 -0.217263 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.295212D+00 + MO Center= 3.9D-16, -9.1D-17, -7.1D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.640831 1 Sb dxy 30 -0.804194 1 Sb dxz + 23 -0.606114 1 Sb dxy 24 0.297065 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-4.491185D-01 + MO Center= -4.2D-15, -1.0D-14, -2.0D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.681759 1 Sb s 4 0.526699 1 Sb s + 6 0.410205 1 Sb s 3 0.241807 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.903456D-01 + MO Center= -1.3D-16, 1.8D-15, 3.9D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.868485 1 Sb py 14 -0.435673 1 Sb py + 20 -0.256175 1 Sb py 11 0.197154 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-1.903456D-01 + MO Center= 4.5D-16, -5.3D-15, 1.2D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.856078 1 Sb pz 15 -0.429449 1 Sb pz + 21 -0.252516 1 Sb pz 16 -0.205976 1 Sb px + 12 0.194337 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-1.903456D-01 + MO Center= 5.3D-14, 3.1D-15, -7.4D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.846434 1 Sb px 13 -0.424611 1 Sb px + 19 -0.249671 1 Sb px 18 0.197660 1 Sb pz + 10 0.192148 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 7.765833D-02 + MO Center= -1.3D-13, -1.6D-13, 4.9D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.915607 1 Sb s 5 -1.901959 1 Sb s + 34 -1.195281 1 Sb dxx 37 -1.195281 1 Sb dyy + 39 -1.195281 1 Sb dzz 28 -0.482460 1 Sb dxx + 31 -0.482460 1 Sb dyy 33 -0.482460 1 Sb dzz + 4 -0.415933 1 Sb s 3 -0.344494 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.110851D-01 + MO Center= 1.7D-13, 1.2D-13, 1.0D-15, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.083893 1 Sb px 16 0.968867 1 Sb px + 20 0.797502 1 Sb py 17 0.712868 1 Sb py + 13 -0.327908 1 Sb px 14 -0.241267 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.110851D-01 + MO Center= -2.4D-14, 3.3D-14, 4.4D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.083487 1 Sb py 17 0.968503 1 Sb py + 19 -0.797186 1 Sb px 16 -0.712586 1 Sb px + 14 -0.327785 1 Sb py 13 0.241171 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.110851D-01 + MO Center= -9.2D-17, 8.2D-16, 5.4D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.345158 1 Sb pz 18 1.202405 1 Sb pz + 15 -0.406948 1 Sb pz 12 0.176596 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.030501D-01 + MO Center= -2.8D-14, 4.2D-15, -6.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.026440 1 Sb dzz 34 -0.670583 1 Sb dxx + 37 -0.355857 1 Sb dyy 33 -0.334743 1 Sb dzz + 28 0.218691 1 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.030501D-01 + MO Center= -2.9D-14, -3.0D-15, -4.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.968713 1 Sb dyy 34 -0.786629 1 Sb dxx + 31 -0.315918 1 Sb dyy 35 -0.273993 1 Sb dxy + 28 0.256536 1 Sb dxx 39 -0.182084 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 2.030501D-01 + MO Center= 3.3D-16, 4.8D-15, 1.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.601869 1 Sb dxy 36 0.736067 1 Sb dxz + 29 -0.522403 1 Sb dxy 38 0.294240 1 Sb dyz + 30 -0.240047 1 Sb dxz 23 0.176236 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.030501D-01 + MO Center= -8.6D-16, 1.3D-15, -9.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.359911 1 Sb dxz 38 -1.112498 1 Sb dyz + 30 -0.443495 1 Sb dxz 35 -0.402267 1 Sb dxy + 32 0.362809 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 2.030501D-01 + MO Center= 3.0D-15, 4.6D-15, -5.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.389290 1 Sb dyz 36 0.932967 1 Sb dxz + 35 -0.677045 1 Sb dxy 32 -0.453076 1 Sb dyz + 30 -0.304260 1 Sb dxz 29 0.220798 1 Sb dxy + 26 0.152848 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 7.033825D-01 + MO Center= -1.0D-14, -7.5D-16, -2.3D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.853206 1 Sb s 34 -2.613921 1 Sb dxx + 37 -2.613921 1 Sb dyy 39 -2.613921 1 Sb dzz + 28 -1.006047 1 Sb dxx 31 -1.006047 1 Sb dyy + 33 -1.006047 1 Sb dzz 5 0.685440 1 Sb s + 4 -0.438108 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.925522D+01 + MO Center= 2.4D-16, -1.9D-16, 1.5D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.196090 1 Sb dxy 22 0.621654 1 Sb dxx + 24 0.486839 1 Sb dxz 25 -0.439413 1 Sb dyy + 26 0.250540 1 Sb dyz 27 -0.182241 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.060236D+00 + MO Center= -4.5D-16, -1.2D-16, -2.0D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191310 1 Sb s 3 0.695517 1 Sb s + 2 -0.265573 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.651185D+00 + MO Center= -1.5D-16, 1.3D-16, 5.7D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.964891 1 Sb py 15 0.657687 1 Sb pz + 11 -0.572338 1 Sb py 12 -0.390116 1 Sb pz + 8 -0.167752 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.651185D+00 + MO Center= -9.1D-17, -2.9D-16, -5.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.945563 1 Sb pz 14 -0.614456 1 Sb py + 12 -0.560874 1 Sb pz 11 0.364473 1 Sb py + 13 -0.316709 1 Sb px 10 0.187860 1 Sb px + 9 -0.164392 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.651185D+00 + MO Center= -3.0D-16, 6.3D-17, -1.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.123949 1 Sb px 10 -0.666686 1 Sb px + 14 -0.251756 1 Sb py 15 0.212860 1 Sb pz + 7 -0.195405 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.285961D+00 + MO Center= 6.6D-17, 6.4D-17, 3.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.019432 1 Sb dyy 28 -0.704494 1 Sb dxx + 25 -0.376463 1 Sb dyy 33 -0.314938 1 Sb dzz + 29 -0.269837 1 Sb dxy 22 0.260160 1 Sb dxx + 32 -0.168445 1 Sb dyz + + Vector 20 Occ=1.000000D+00 E=-1.285961D+00 + MO Center= 1.7D-16, 1.2D-17, 1.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.003261 1 Sb dzz 28 -0.787205 1 Sb dxx + 27 -0.370491 1 Sb dzz 22 0.290704 1 Sb dxx + 31 -0.216056 1 Sb dyy 32 0.179729 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.285961D+00 + MO Center= 2.8D-16, 2.3D-16, 6.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.641053 1 Sb dyz 29 0.756422 1 Sb dxy + 26 -0.606018 1 Sb dyz 23 -0.279336 1 Sb dxy + 31 0.178420 1 Sb dyy 33 -0.151008 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.285961D+00 + MO Center= 5.0D-17, -9.2D-17, 6.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.818110 1 Sb dxz 24 -0.671403 1 Sb dxz + 29 -0.254367 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.285961D+00 + MO Center= -1.1D-16, -9.3D-18, 5.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.635853 1 Sb dxy 32 -0.797683 1 Sb dyz + 23 -0.604098 1 Sb dxy 26 0.294574 1 Sb dyz + 30 0.207453 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-3.949758D-01 + MO Center= -4.4D-15, -7.6D-15, -3.1D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.648190 1 Sb s 4 0.571887 1 Sb s + 6 0.489515 1 Sb s 3 0.243085 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.373730D-01 + MO Center= -1.3D-15, 4.0D-15, -1.8D-16, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.816587 1 Sb py 14 -0.415925 1 Sb py + 20 -0.306499 1 Sb py 11 0.188314 1 Sb py + 18 0.165107 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.373730D-01 + MO Center= 6.2D-16, -3.8D-15, -2.7D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.715112 1 Sb pz 16 -0.404003 1 Sb px + 15 -0.364239 1 Sb pz 21 -0.268412 1 Sb pz + 13 0.205777 1 Sb px 12 0.164913 1 Sb pz + 19 0.151639 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.373730D-01 + MO Center= 1.6D-15, -3.8D-15, 9.0D-16, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.728599 1 Sb px 18 0.394360 1 Sb pz + 13 -0.371109 1 Sb px 19 -0.273474 1 Sb px + 15 -0.200866 1 Sb pz 10 0.168023 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.057582D-01 + MO Center= 6.0D-14, -1.6D-13, -9.6D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.940215 1 Sb s 5 -1.894134 1 Sb s + 34 -1.209116 1 Sb dxx 37 -1.209116 1 Sb dyy + 39 -1.209116 1 Sb dzz 28 -0.498802 1 Sb dxx + 31 -0.498802 1 Sb dyy 33 -0.498802 1 Sb dzz + 4 -0.443849 1 Sb s 3 -0.347979 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.444173D-01 + MO Center= 6.0D-14, 6.4D-14, 8.1D-14, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.983815 1 Sb pz 18 0.911738 1 Sb pz + 19 0.649260 1 Sb px 20 0.625437 1 Sb py + 16 0.601693 1 Sb px 17 0.579616 1 Sb py + 15 -0.312114 1 Sb pz 13 -0.205977 1 Sb px + 14 -0.198419 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.444173D-01 + MO Center= -9.2D-14, 6.9D-15, 6.1D-14, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.130025 1 Sb px 16 1.047236 1 Sb px + 21 -0.707066 1 Sb pz 18 -0.655264 1 Sb pz + 13 -0.358499 1 Sb px 15 0.224316 1 Sb pz + 10 0.155720 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.444173D-01 + MO Center= -2.3D-14, 1.0D-13, -4.6D-14, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.177169 1 Sb py 17 1.090926 1 Sb py + 21 -0.559256 1 Sb pz 18 -0.518284 1 Sb pz + 14 -0.373455 1 Sb py 19 -0.286543 1 Sb px + 16 -0.265550 1 Sb px 15 0.177423 1 Sb pz + 11 0.162217 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.574795D-01 + MO Center= -4.1D-15, -1.0D-15, 5.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.011555 1 Sb dzz 34 -0.711658 1 Sb dxx + 33 -0.323122 1 Sb dzz 37 -0.299896 1 Sb dyy + 28 0.227326 1 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.574795D-01 + MO Center= 5.4D-15, -4.0D-16, 1.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.989777 1 Sb dyy 34 -0.761597 1 Sb dxx + 31 -0.316166 1 Sb dyy 28 0.243278 1 Sb dxx + 39 -0.228181 1 Sb dzz 35 -0.165270 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.574795D-01 + MO Center= -1.8D-15, -3.1D-15, 1.9D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.790060 1 Sb dxy 29 -0.571802 1 Sb dxy + 23 0.192502 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.574795D-01 + MO Center= -1.2D-15, -1.4D-16, -5.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.793437 1 Sb dxz 30 -0.572880 1 Sb dxz + 24 0.192865 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 2.574795D-01 + MO Center= -2.1D-16, 2.8D-15, -1.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.799165 1 Sb dyz 32 -0.574710 1 Sb dyz + 26 0.193481 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 7.427468D-01 + MO Center= 1.0D-15, 2.8D-15, -4.5D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.824446 1 Sb s 34 -2.605560 1 Sb dxx + 37 -2.605560 1 Sb dyy 39 -2.605560 1 Sb dzz + 28 -0.992918 1 Sb dxx 31 -0.992918 1 Sb dyy + 33 -0.992918 1 Sb dzz 5 0.675707 1 Sb s + 4 -0.422187 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 7 9 7 11 + overlap 1.000 1.000 0.884 0.710 0.768 1.000 0.687 0.950 0.722 0.756 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 10 14 13 15 17 16 18 19 20 + overlap 0.826 0.808 0.745 0.861 1.000 0.860 0.873 0.974 0.970 0.809 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 31 + overlap 0.739 0.706 0.771 1.000 0.982 0.953 0.963 1.000 0.669 0.825 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 32 33 34 35 36 37 38 39 + overlap 0.734 0.993 0.995 0.920 0.717 0.734 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7504 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 3.16E-4 3.17E-4 3.18E-4 5.30E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:xcrho 48 61 96 0.17 0.18 0.18 0.18 0.18 0.18 1.92E-3 0.0 0.0 0.0 +dft:tabcd 48 61 96 0.24 0.24 0.25 0.24 0.25 0.25 2.62E-3 0.0 0.0 0.0 +dft:ebf 48 61 96 6.20E-2 6.62E-2 7.00E-2 6.21E-2 6.47E-2 6.85E-2 7.14E-4 0.0 0.0 0.0 +dft:excf 48 61 96 2.00E-2 2.15E-2 2.20E-2 1.94E-2 2.05E-2 2.10E-2 2.18E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 3.50E-3 4.00E-3 3.33E-3 3.33E-3 3.34E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.77E-5 4.99E-5 5.29E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.50E-3 2.00E-3 1.93E-3 1.93E-3 1.94E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.50E-3 6.00E-3 6.13E-3 6.13E-3 6.13E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 2.00E-3 2.00E-3 5.66E-3 5.77E-3 5.81E-3 6.39E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 9.00E-3 1.30E-2 1.28E-2 1.28E-2 1.28E-2 1.28E-2 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 1.3s wall: 1.4s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F T 0.000000 0.000000 + 26 F F T T F 0.000000 0.720000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 T T F F F 1.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PW6B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + PW6B95 GGA Exchange Functional 0.720 + PW6B95 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 141.6 + Time prior to 1st pass: 141.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6317.2260600272 -6.32D+03 1.71D-02 3.13D-01 141.9 + 7.23D-03 3.06D-01 + d= 0,ls=0.0,diis 2 -6317.2431929359 -1.71D-02 4.39D-03 2.77D-03 142.1 + 3.84D-03 2.05D-03 + d= 0,ls=0.0,diis 3 -6317.2445470137 -1.35D-03 1.39D-03 5.28D-04 142.3 + 9.24D-04 4.63D-04 + d= 0,ls=0.0,diis 4 -6317.2448008841 -2.54D-04 6.75D-05 2.52D-07 142.6 + 6.84D-05 2.20D-07 + d= 0,ls=0.0,diis 5 -6317.2448012843 -4.00D-07 4.45D-06 6.11D-09 142.8 + 1.85D-05 1.40D-08 + d= 0,ls=0.0,diis 6 -6317.2448012954 -1.10D-08 3.32D-07 1.59D-11 143.1 + 1.79D-07 1.64D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6317.244801295352 + One electron energy = -8692.953534976037 + Coulomb energy = 2543.881453157825 + Exchange-Corr. energy = -168.172719477140 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000065712 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.973016D+01 + MO Center= -9.7D-17, -4.2D-17, -3.0D-15, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.992498 1 Sb dzz 22 -0.506442 1 Sb dxx + 25 -0.486056 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.359085D+00 + MO Center= -5.7D-16, -4.4D-16, 1.0D-13, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.203024 1 Sb s 3 0.697421 1 Sb s + 2 -0.263986 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.895812D+00 + MO Center= 4.2D-15, -1.2D-14, 3.8D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.103164 1 Sb py 11 -0.652643 1 Sb py + 13 -0.343403 1 Sb px 10 0.203161 1 Sb px + 15 0.192838 1 Sb pz 8 -0.191004 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.895812D+00 + MO Center= 3.8D-15, 1.2D-15, 4.1D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.114991 1 Sb px 10 -0.659640 1 Sb px + 14 0.355641 1 Sb py 11 -0.210401 1 Sb py + 7 -0.193052 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.895812D+00 + MO Center= -7.7D-15, 1.1D-14, -4.0D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.154339 1 Sb pz 12 -0.682919 1 Sb pz + 9 -0.199865 1 Sb pz 14 -0.169209 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.426785D+00 + MO Center= -2.9D-16, -7.6D-16, 5.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.914959 1 Sb dyy 28 0.873184 1 Sb dxx + 29 0.422394 1 Sb dxy 25 0.336657 1 Sb dyy + 22 -0.321286 1 Sb dxx 23 -0.155419 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.426785D+00 + MO Center= 1.8D-16, 1.0D-15, -4.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.788818 1 Sb dxy 23 -0.658191 1 Sb dxy + 31 0.219061 1 Sb dyy 28 -0.204340 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.426785D+00 + MO Center= 5.4D-16, -7.1D-16, -2.2D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.695756 1 Sb dxz 32 -0.711488 1 Sb dyz + 24 -0.623950 1 Sb dxz 26 0.261790 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.426785D+00 + MO Center= -6.2D-16, 6.4D-16, -2.1D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.695076 1 Sb dyz 30 0.708801 1 Sb dxz + 26 -0.623699 1 Sb dyz 24 -0.260802 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.426785D+00 + MO Center= 6.7D-16, 7.0D-16, -3.0D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.060617 1 Sb dzz 28 -0.567855 1 Sb dxx + 31 -0.492762 1 Sb dyy 27 -0.390252 1 Sb dzz + 22 0.208941 1 Sb dxx 25 0.181311 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-5.263019D-01 + MO Center= -5.7D-15, -3.6D-15, 1.5D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.682354 1 Sb s 4 0.495441 1 Sb s + 6 0.412346 1 Sb s 3 0.236579 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.388608D-01 + MO Center= -8.1D-15, 1.8D-15, -9.0D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.900160 1 Sb pz 15 -0.447314 1 Sb pz + 21 -0.238587 1 Sb pz 12 0.201606 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.388608D-01 + MO Center= -2.3D-15, -1.9D-15, 3.9D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.900127 1 Sb py 14 -0.447298 1 Sb py + 20 -0.238578 1 Sb py 11 0.201598 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-2.388608D-01 + MO Center= 3.9D-15, -2.9D-15, 4.0D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.900127 1 Sb px 13 -0.447297 1 Sb px + 19 -0.238578 1 Sb px 10 0.201598 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.052680D-01 + MO Center= -1.1D-14, -4.8D-14, 1.5D-11, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.961043 1 Sb s 5 -1.907969 1 Sb s + 34 -1.215614 1 Sb dxx 37 -1.215614 1 Sb dyy + 39 -1.215614 1 Sb dzz 28 -0.480957 1 Sb dxx + 31 -0.480957 1 Sb dyy 33 -0.480957 1 Sb dzz + 4 -0.402843 1 Sb s 3 -0.343472 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.375763D-01 + MO Center= -1.7D-14, -5.5D-13, -1.6D-11, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.348769 1 Sb pz 18 1.188008 1 Sb pz + 15 -0.398820 1 Sb pz 12 0.172335 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.375763D-01 + MO Center= -2.5D-13, 1.8D-13, -6.8D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.108654 1 Sb px 16 0.976513 1 Sb px + 20 -0.769203 1 Sb py 17 -0.677522 1 Sb py + 13 -0.327820 1 Sb px 14 0.227447 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.375763D-01 + MO Center= 2.9D-13, 4.1D-13, -8.1D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.107928 1 Sb py 17 0.975874 1 Sb py + 19 0.769648 1 Sb px 16 0.677914 1 Sb px + 14 -0.327605 1 Sb py 13 -0.227579 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.318603D-01 + MO Center= -2.0D-15, -1.2D-14, -3.6D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.623719 1 Sb dxz 38 0.786815 1 Sb dyz + 30 -0.523992 1 Sb dxz 32 -0.253914 1 Sb dyz + 24 0.175986 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.318603D-01 + MO Center= 1.3D-14, -1.1D-14, -3.5D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.625630 1 Sb dyz 36 -0.784874 1 Sb dxz + 32 -0.524609 1 Sb dyz 30 0.253288 1 Sb dxz + 26 0.176193 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 2.318603D-01 + MO Center= 1.3D-15, 1.8D-14, -9.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.803439 1 Sb dxy 29 -0.581990 1 Sb dxy + 23 0.195465 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.318603D-01 + MO Center= -8.1D-16, 2.4D-14, -4.4D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.999342 1 Sb dzz 37 -0.757446 1 Sb dyy + 33 -0.322499 1 Sb dzz 31 0.244436 1 Sb dyy + 34 -0.241895 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 2.318603D-01 + MO Center= -4.9D-15, -4.7D-15, -4.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.014312 1 Sb dxx 37 -0.716674 1 Sb dyy + 28 -0.327330 1 Sb dxx 39 -0.297638 1 Sb dzz + 31 0.231279 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.469094D-01 + MO Center= -8.3D-16, 8.7D-17, 3.5D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.834855 1 Sb s 34 -2.617793 1 Sb dxx + 37 -2.617793 1 Sb dyy 39 -2.617793 1 Sb dzz + 28 -1.043140 1 Sb dxx 31 -1.043140 1 Sb dyy + 33 -1.043140 1 Sb dzz 5 0.741612 1 Sb s + 4 -0.505138 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.972756D+01 + MO Center= 3.2D-16, 7.1D-16, -1.4D-15, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.226357 1 Sb dyz 24 0.901810 1 Sb dxz + 23 -0.774421 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.351449D+00 + MO Center= -4.8D-16, -3.5D-16, 1.1D-13, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.195895 1 Sb s 3 0.696676 1 Sb s + 2 -0.263869 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.887291D+00 + MO Center= -3.5D-16, 2.4D-15, 4.2D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170533 1 Sb py 11 -0.692464 1 Sb py + 8 -0.202658 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.887291D+00 + MO Center= 1.2D-15, -1.1D-16, 4.2D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171016 1 Sb px 10 -0.692750 1 Sb px + 7 -0.202742 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.887291D+00 + MO Center= -5.1D-16, -2.7D-15, -4.5D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171124 1 Sb pz 12 -0.692814 1 Sb pz + 9 -0.202761 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.416365D+00 + MO Center= 1.7D-16, -9.3D-16, -3.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.839394 1 Sb dxy 23 -0.676585 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.416365D+00 + MO Center= -7.3D-16, 3.8D-16, -1.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.925170 1 Sb dxx 31 -0.915170 1 Sb dyy + 22 -0.340306 1 Sb dxx 25 0.336628 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.416365D+00 + MO Center= 3.0D-16, 8.8D-16, -2.6D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.828662 1 Sb dxz 24 -0.672638 1 Sb dxz + 32 0.225289 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.416365D+00 + MO Center= 4.5D-16, -1.1D-15, -3.4D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.061882 1 Sb dzz 31 -0.538996 1 Sb dyy + 28 -0.522886 1 Sb dxx 27 -0.390592 1 Sb dzz + 25 0.198259 1 Sb dyy 22 0.192333 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.416365D+00 + MO Center= -9.7D-17, 1.1D-15, -2.6D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.826294 1 Sb dyz 26 -0.671767 1 Sb dyz + 30 -0.222426 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-4.333154D-01 + MO Center= -4.1D-15, -3.2D-15, 1.6D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.637951 1 Sb s 4 0.553133 1 Sb s + 6 0.504118 1 Sb s 3 0.238141 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.057826D-01 + MO Center= -7.8D-15, -7.4D-15, 9.2D-13, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.759633 1 Sb py 14 -0.398512 1 Sb py + 20 -0.388592 1 Sb py 11 0.180364 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-1.057826D-01 + MO Center= -1.5D-15, 1.1D-15, 9.2D-13, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.759652 1 Sb px 13 -0.398522 1 Sb px + 19 -0.388602 1 Sb px 10 0.180368 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.057826D-01 + MO Center= -2.6D-15, 4.6D-15, -9.2D-14, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.760535 1 Sb pz 15 -0.398986 1 Sb pz + 21 -0.389054 1 Sb pz 12 0.180578 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.218430D-01 + MO Center= 3.5D-14, -3.3D-14, 1.1D-11, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.072547 1 Sb s 5 -1.888191 1 Sb s + 34 -1.269525 1 Sb dxx 37 -1.269525 1 Sb dyy + 39 -1.269525 1 Sb dzz 28 -0.515492 1 Sb dxx + 31 -0.515492 1 Sb dyy 33 -0.515492 1 Sb dzz + 4 -0.444593 1 Sb s 3 -0.347807 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.696930D-01 + MO Center= -1.3D-14, -8.0D-14, -1.1D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.309336 1 Sb py 17 1.277858 1 Sb py + 14 -0.445052 1 Sb py 11 0.193207 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.696930D-01 + MO Center= -5.6D-14, 7.0D-15, -1.0D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.309397 1 Sb px 16 1.277918 1 Sb px + 13 -0.445073 1 Sb px 10 0.193217 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.696930D-01 + MO Center= 3.0D-14, 1.1D-13, -1.1D-11, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.314096 1 Sb pz 18 1.282503 1 Sb pz + 15 -0.446670 1 Sb pz 12 0.193910 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.962452D-01 + MO Center= -1.9D-14, -5.4D-14, -4.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.801470 1 Sb dxy 29 -0.566177 1 Sb dxy + 23 0.189633 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 2.962452D-01 + MO Center= 2.7D-14, 5.7D-14, -8.2D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.650638 1 Sb dxz 38 0.721977 1 Sb dyz + 30 -0.518773 1 Sb dxz 32 -0.226907 1 Sb dyz + 24 0.173756 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.962452D-01 + MO Center= 9.4D-15, -2.8D-15, -8.3D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.654134 1 Sb dyz 36 -0.725382 1 Sb dxz + 32 -0.519872 1 Sb dyz 30 0.227978 1 Sb dxz + 26 0.174124 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.962452D-01 + MO Center= 2.4D-15, 1.3D-15, -8.7D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.907683 1 Sb dyy 34 0.898599 1 Sb dxx + 31 0.285272 1 Sb dyy 28 -0.282417 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 2.962452D-01 + MO Center= 3.6D-16, 6.5D-16, -1.1D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.042857 1 Sb dzz 34 -0.529295 1 Sb dxx + 37 -0.513562 1 Sb dyy 33 -0.327756 1 Sb dzz + 28 0.166350 1 Sb dxx 31 0.161406 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.831964D-01 + MO Center= -1.6D-15, 4.0D-17, 2.6D-14, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.734622 1 Sb s 34 -2.593394 1 Sb dxx + 37 -2.593394 1 Sb dyy 39 -2.593394 1 Sb dzz + 28 -1.029890 1 Sb dxx 31 -1.029890 1 Sb dyy + 33 -1.029890 1 Sb dzz 5 0.766329 1 Sb s + 4 -0.495692 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 9 9 10 + overlap 1.000 1.000 0.909 0.884 0.912 1.000 0.886 0.645 0.727 0.884 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 11 12 13 15 16 17 18 20 19 + overlap 0.777 0.859 0.621 0.939 1.000 0.946 0.961 0.981 0.984 0.983 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 23 22 24 27 25 26 28 31 30 + overlap 0.866 0.868 0.996 1.000 0.994 0.992 0.992 1.000 0.993 0.861 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 29 33 34 32 36 35 37 38 39 + overlap 0.861 0.992 0.999 0.993 0.956 0.956 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.03E-4 3.04E-4 3.06E-4 5.10E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.24 0.0 0.0 0.0 +dft:xcrho 54 61 84 0.39 0.40 0.41 0.39 0.40 0.41 4.91E-3 0.0 0.0 0.0 +dft:tabcd 54 61 84 0.24 0.26 0.27 0.25 0.26 0.27 3.27E-3 0.0 0.0 0.0 +dft:ebf 54 61 84 5.80E-2 6.50E-2 7.10E-2 6.05E-2 6.41E-2 7.06E-2 8.41E-4 0.0 0.0 0.0 +dft:excf 54 61 84 5.80E-2 6.57E-2 7.20E-2 5.94E-2 6.33E-2 6.80E-2 8.10E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 3.59E-3 3.59E-3 3.59E-3 2.76E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.80E-5 5.13E-5 8.54E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.25E-3 2.00E-3 1.93E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 6.25E-3 7.00E-3 6.40E-3 6.40E-3 6.40E-3 1.07E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.24 0.0 0.0 0.0 +dft:dgemm 91 91 91 7.00E-3 7.00E-3 7.00E-3 5.69E-3 5.87E-3 5.98E-3 6.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.25E-3 7.00E-3 6.98E-3 6.99E-3 7.00E-3 7.00E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.7 1.7 1.7 1.7 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.58D-04s + + + Task times cpu: 1.7s wall: 1.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.460000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F T 0.000000 0.000000 + 27 F F T T F 0.000000 0.540000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 T T F F F 1.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PWB6K Method XC Functional + Hartree-Fock (Exact) Exchange 0.460 + PWB6K GGA Exchange Functional 0.540 + PWB6K Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 143.3 + Time prior to 1st pass: 143.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6316.8058194422 -6.32D+03 1.51D-02 1.80D-01 143.5 + 6.10D-03 1.71D-01 + d= 0,ls=0.0,diis 2 -6316.8224746604 -1.67D-02 2.54D-03 1.91D-03 143.7 + 2.83D-03 1.44D-03 + d= 0,ls=0.0,diis 3 -6316.8233166810 -8.42D-04 8.39D-04 1.75D-04 144.0 + 5.25D-04 1.67D-04 + d= 0,ls=0.0,diis 4 -6316.8233949274 -7.82D-05 9.96D-05 6.18D-07 144.2 + 1.94D-04 1.14D-06 + d= 0,ls=0.0,diis 5 -6316.8233965284 -1.60D-06 1.17D-05 7.64D-09 144.5 + 3.42D-05 3.31D-08 + d= 0,ls=0.0,diis 6 -6316.8233965602 -3.18D-08 6.49D-07 7.12D-11 144.7 + 9.06D-07 1.76D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6316.823396560201 + One electron energy = -8693.045046431571 + Coulomb energy = 2543.982987436109 + Exchange-Corr. energy = -167.761337564739 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000064187 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.001715D+01 + MO Center= -2.6D-16, 5.2D-16, 2.9D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.778083 1 Sb dxy 27 0.738469 1 Sb dzz + 26 0.677086 1 Sb dyz 25 -0.574678 1 Sb dyy + 24 0.303990 1 Sb dxz 22 -0.163791 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-5.549330D+00 + MO Center= -3.3D-16, 5.6D-16, -1.7D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.199398 1 Sb s 3 0.698651 1 Sb s + 2 -0.262866 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.048401D+00 + MO Center= -1.3D-16, -8.5D-16, -5.4D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.878923 1 Sb py 15 0.704195 1 Sb pz + 11 -0.519419 1 Sb py 12 -0.416159 1 Sb pz + 13 0.322145 1 Sb px 10 -0.190379 1 Sb px + 8 -0.151953 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.048401D+00 + MO Center= 8.8D-16, 3.3D-17, 2.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.124351 1 Sb px 10 -0.664460 1 Sb px + 15 -0.253888 1 Sb pz 14 -0.208685 1 Sb py + 7 -0.194384 1 Sb px 12 0.150041 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-4.048401D+00 + MO Center= 8.3D-18, -4.5D-16, 7.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.901013 1 Sb pz 14 -0.745734 1 Sb py + 12 -0.532474 1 Sb pz 11 0.440708 1 Sb py + 9 -0.155772 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.505954D+00 + MO Center= -9.5D-17, 5.4D-16, -1.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.039248 1 Sb dyy 28 -0.693823 1 Sb dxx + 25 -0.381779 1 Sb dyy 33 -0.345425 1 Sb dzz + 22 0.254884 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.505954D+00 + MO Center= -3.9D-16, -1.8D-16, -2.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.951466 1 Sb dzz 28 -0.778747 1 Sb dxx + 29 -0.491772 1 Sb dxy 27 -0.349532 1 Sb dzz + 22 0.286081 1 Sb dxx 32 0.236227 1 Sb dyz + 23 0.180658 1 Sb dxy 31 -0.172719 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.505954D+00 + MO Center= 3.1D-18, -1.4D-16, 1.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.740128 1 Sb dxy 23 -0.639256 1 Sb dxy + 32 0.412137 1 Sb dyz 33 0.242481 1 Sb dzz + 28 -0.174758 1 Sb dxx 26 -0.151403 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.505954D+00 + MO Center= 9.5D-18, 4.9D-16, -2.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.753546 1 Sb dyz 26 -0.644185 1 Sb dyz + 29 -0.330368 1 Sb dxy 30 0.256549 1 Sb dxz + 33 -0.212788 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.505954D+00 + MO Center= 7.0D-16, -1.0D-16, -1.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.820320 1 Sb dxz 24 -0.668715 1 Sb dxz + 32 -0.258490 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-5.731648D-01 + MO Center= -1.4D-16, 3.7D-15, -2.1D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.678408 1 Sb s 4 0.476282 1 Sb s + 6 0.422343 1 Sb s 3 0.233384 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.661358D-01 + MO Center= -2.8D-14, -3.6D-15, -2.9D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.878438 1 Sb py 14 -0.436199 1 Sb py + 20 -0.229489 1 Sb py 11 0.196339 1 Sb py + 18 -0.164910 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.661358D-01 + MO Center= -2.0D-15, -4.7D-15, -1.7D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.886584 1 Sb pz 15 -0.440244 1 Sb pz + 21 -0.231617 1 Sb pz 12 0.198160 1 Sb pz + 17 0.168641 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-2.661358D-01 + MO Center= 1.5D-15, -1.6D-15, 6.3D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.893651 1 Sb px 13 -0.443754 1 Sb px + 19 -0.233463 1 Sb px 10 0.199740 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.243795D-01 + MO Center= 5.3D-14, -4.3D-14, 1.9D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.034999 1 Sb s 5 -1.903184 1 Sb s + 34 -1.249763 1 Sb dxx 37 -1.249763 1 Sb dyy + 39 -1.249763 1 Sb dzz 28 -0.492642 1 Sb dxx + 31 -0.492642 1 Sb dyy 33 -0.492642 1 Sb dzz + 4 -0.408191 1 Sb s 3 -0.344163 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.561593D-01 + MO Center= -2.3D-14, -4.4D-14, -3.4D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.215368 1 Sb px 16 1.068448 1 Sb px + 21 -0.572588 1 Sb pz 18 -0.503370 1 Sb pz + 13 -0.358322 1 Sb px 15 0.168814 1 Sb pz + 10 0.154610 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.561593D-01 + MO Center= -1.1D-14, -6.2D-15, -1.6D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.899140 1 Sb pz 20 0.863456 1 Sb py + 18 -0.790447 1 Sb pz 17 0.759077 1 Sb py + 19 -0.518446 1 Sb px 16 -0.455773 1 Sb px + 15 0.265090 1 Sb pz 14 -0.254569 1 Sb py + 13 0.152851 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.561593D-01 + MO Center= 1.1D-15, 1.1D-14, 9.8D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.029281 1 Sb py 17 0.904856 1 Sb py + 21 0.828544 1 Sb pz 18 0.728385 1 Sb pz + 14 -0.303458 1 Sb py 19 0.277292 1 Sb px + 15 -0.244276 1 Sb pz 16 0.243772 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.587192D-01 + MO Center= 4.5D-15, 9.4D-14, 5.4D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.223135 1 Sb dyz 35 1.213549 1 Sb dxy + 36 0.541709 1 Sb dxz 32 -0.393463 1 Sb dyz + 29 -0.390379 1 Sb dxy 30 -0.174259 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.587192D-01 + MO Center= 3.0D-15, -2.6D-16, -2.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.335440 1 Sb dxy 38 -1.150476 1 Sb dyz + 29 -0.429589 1 Sb dxy 36 -0.394000 1 Sb dxz + 32 0.370089 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 2.587192D-01 + MO Center= 3.8D-15, -1.5D-15, 2.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.677362 1 Sb dxz 38 -0.665256 1 Sb dyz + 30 -0.539580 1 Sb dxz 32 0.214002 1 Sb dyz + 24 0.180896 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 2.587192D-01 + MO Center= 4.6D-15, -2.2D-16, 7.8D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.040709 1 Sb dzz 37 -0.577330 1 Sb dyy + 34 -0.463379 1 Sb dxx 33 -0.334779 1 Sb dzz + 31 0.185718 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 2.587192D-01 + MO Center= -6.1D-15, -5.6D-15, -1.4D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.934179 1 Sb dxx 37 -0.868387 1 Sb dyy + 28 -0.300510 1 Sb dxx 31 0.279346 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.846105D-01 + MO Center= -8.8D-16, 1.7D-15, -4.5D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.787841 1 Sb s 34 -2.612193 1 Sb dxx + 37 -2.612193 1 Sb dyy 39 -2.612193 1 Sb dzz + 28 -1.066764 1 Sb dxx 31 -1.066764 1 Sb dyy + 33 -1.066764 1 Sb dzz 5 0.794704 1 Sb s + 4 -0.550742 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.001433D+01 + MO Center= -2.3D-16, 1.5D-16, 4.5D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.012118 1 Sb dxz 22 -0.722548 1 Sb dxx + 27 0.577171 1 Sb dzz 26 0.364006 1 Sb dyz + 23 0.227252 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.539788D+00 + MO Center= -2.9D-16, -5.6D-17, 2.1D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.190597 1 Sb s 3 0.697752 1 Sb s + 2 -0.262692 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.037544D+00 + MO Center= 3.0D-16, -1.7D-16, -5.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.877920 1 Sb pz 13 -0.775570 1 Sb px + 12 -0.518839 1 Sb pz 10 0.458351 1 Sb px + 9 -0.151787 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.037544D+00 + MO Center= 2.4D-18, -1.9D-16, 5.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.795418 1 Sb px 15 0.695917 1 Sb pz + 14 0.505371 1 Sb py 10 -0.470081 1 Sb px + 12 -0.411278 1 Sb pz 11 -0.298667 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.037544D+00 + MO Center= -3.2D-16, 4.0D-17, -1.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.056812 1 Sb py 11 -0.624562 1 Sb py + 13 -0.371741 1 Sb px 15 -0.342559 1 Sb pz + 10 0.219694 1 Sb px 12 0.202448 1 Sb pz + 8 -0.182717 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.494859D+00 + MO Center= 5.4D-16, -6.9D-16, -1.5D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.128153 1 Sb dxy 33 0.742411 1 Sb dzz + 31 -0.593181 1 Sb dyy 23 -0.414297 1 Sb dxy + 30 0.397178 1 Sb dxz 32 -0.353594 1 Sb dyz + 27 -0.272639 1 Sb dzz 25 0.217836 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.494859D+00 + MO Center= -1.7D-16, 4.5D-16, 1.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.862220 1 Sb dyy 28 -0.756508 1 Sb dxx + 29 0.644770 1 Sb dxy 30 0.580069 1 Sb dxz + 25 -0.316637 1 Sb dyy 22 0.277816 1 Sb dxx + 23 -0.236782 1 Sb dxy 24 -0.213021 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.494859D+00 + MO Center= 1.7D-16, -2.6D-18, 3.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.581221 1 Sb dxz 24 -0.580679 1 Sb dxz + 28 0.483207 1 Sb dxx 32 0.411736 1 Sb dyz + 33 -0.336102 1 Sb dzz 22 -0.177450 1 Sb dxx + 26 -0.151204 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.494859D+00 + MO Center= 5.1D-16, 4.3D-16, 2.2D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.270633 1 Sb dxy 33 -0.654082 1 Sb dzz + 28 0.545676 1 Sb dxx 30 -0.547338 1 Sb dxz + 23 -0.466620 1 Sb dxy 27 0.240201 1 Sb dzz + 22 -0.200391 1 Sb dxx 24 0.201001 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.494859D+00 + MO Center= 5.2D-17, -1.3D-16, 8.4D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.759005 1 Sb dyz 26 -0.645967 1 Sb dyz + 30 -0.334741 1 Sb dxz 29 0.320951 1 Sb dxy + 33 0.179548 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.537155D-01 + MO Center= 8.6D-16, 4.2D-15, -1.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.634036 1 Sb s 4 0.537068 1 Sb s + 6 0.505248 1 Sb s 3 0.235335 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-8.153330D-02 + MO Center= 3.6D-15, 9.1D-15, -1.6D-14, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.554824 1 Sb px 17 -0.408386 1 Sb py + 19 -0.334710 1 Sb px 13 -0.297096 1 Sb px + 20 0.246368 1 Sb py 14 0.218682 1 Sb py + 18 -0.199791 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-8.153330D-02 + MO Center= 6.4D-15, 1.8D-15, 1.9D-15, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.566936 1 Sb py 20 -0.342017 1 Sb py + 18 -0.318721 1 Sb pz 14 -0.303582 1 Sb py + 16 0.302531 1 Sb px 21 0.192276 1 Sb pz + 19 -0.182509 1 Sb px 15 0.170668 1 Sb pz + 13 -0.161999 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-8.153330D-02 + MO Center= -1.9D-15, 2.1D-15, -3.0D-15, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.610758 1 Sb pz 21 -0.368454 1 Sb pz + 16 0.339367 1 Sb px 15 -0.327048 1 Sb pz + 19 -0.204731 1 Sb px 13 -0.181724 1 Sb px + 17 0.162262 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.411407D-01 + MO Center= 4.0D-13, 3.3D-14, 2.5D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.125361 1 Sb s 5 -1.890944 1 Sb s + 34 -1.293490 1 Sb dxx 37 -1.293490 1 Sb dyy + 39 -1.293490 1 Sb dzz 28 -0.516479 1 Sb dxx + 31 -0.516479 1 Sb dyy 33 -0.516479 1 Sb dzz + 4 -0.434568 1 Sb s 3 -0.347257 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.944559D-01 + MO Center= -2.3D-14, 2.0D-14, -7.3D-14, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.234494 1 Sb pz 21 1.228059 1 Sb pz + 15 -0.434371 1 Sb pz 17 -0.385458 1 Sb py + 20 -0.383449 1 Sb py 16 0.190687 1 Sb px + 19 0.189693 1 Sb px 12 0.188599 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.944559D-01 + MO Center= 1.7D-15, -3.7D-14, -1.1D-14, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.247500 1 Sb py 20 1.240996 1 Sb py + 14 -0.438947 1 Sb py 18 0.390649 1 Sb pz + 21 0.388612 1 Sb pz 11 0.190586 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.944559D-01 + MO Center= -3.9D-13, -2.1D-14, 5.6D-14, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.293252 1 Sb px 19 1.286510 1 Sb px + 13 -0.455046 1 Sb px 10 0.197576 1 Sb px + 18 -0.179814 1 Sb pz 21 -0.178877 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 3.262180D-01 + MO Center= 9.2D-15, -1.1D-14, 2.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.622171 1 Sb dxz 35 -0.757963 1 Sb dxy + 30 -0.506061 1 Sb dxz 38 0.238927 1 Sb dyz + 29 0.236458 1 Sb dxy 24 0.169112 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.262180D-01 + MO Center= -4.6D-15, -8.7D-16, -2.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.633953 1 Sb dxy 36 0.769229 1 Sb dxz + 29 -0.509737 1 Sb dxy 30 -0.239973 1 Sb dxz + 23 0.170340 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 3.262180D-01 + MO Center= -5.0D-16, 1.4D-15, -4.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.790092 1 Sb dyz 32 -0.558447 1 Sb dyz + 36 -0.199706 1 Sb dxz 26 0.186618 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.262180D-01 + MO Center= -2.7D-15, 1.5D-15, 2.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.040368 1 Sb dzz 37 -0.583302 1 Sb dyy + 34 -0.457066 1 Sb dxx 33 -0.324559 1 Sb dzz + 31 0.181970 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 3.262180D-01 + MO Center= -1.9D-15, -2.8D-15, -7.6D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.937429 1 Sb dxx 37 -0.864546 1 Sb dyy + 28 -0.292445 1 Sb dxx 31 0.269708 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 8.189249D-01 + MO Center= 3.4D-15, 3.1D-16, 7.8D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.701915 1 Sb s 34 -2.591509 1 Sb dxx + 37 -2.591509 1 Sb dyy 39 -2.591509 1 Sb dzz + 28 -1.056770 1 Sb dxx 31 -1.056770 1 Sb dyy + 33 -1.056770 1 Sb dzz 5 0.816469 1 Sb s + 4 -0.545311 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 3 6 7 9 8 14 + overlap 1.000 1.000 0.961 0.695 0.717 1.000 0.951 0.954 0.991 0.791 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 10 12 14 15 17 16 18 20 22 + overlap 0.983 0.821 0.696 0.558 1.000 0.868 0.800 0.817 0.877 0.833 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 23 21 24 26 27 25 28 31 29 + overlap 0.682 0.818 0.828 1.000 0.899 0.861 0.821 1.000 0.943 0.864 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 33 32 32 35 36 37 38 39 + overlap 0.900 0.721 0.590 0.803 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.02E-4 3.03E-4 3.04E-4 5.07E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:xcrho 48 61 96 0.39 0.40 0.40 0.39 0.40 0.41 4.22E-3 0.0 0.0 0.0 +dft:tabcd 48 61 96 0.25 0.26 0.26 0.25 0.26 0.27 2.78E-3 0.0 0.0 0.0 +dft:ebf 48 61 96 5.20E-2 6.02E-2 6.70E-2 5.95E-2 6.43E-2 6.77E-2 7.05E-4 0.0 0.0 0.0 +dft:excf 48 61 96 6.10E-2 6.40E-2 7.10E-2 5.97E-2 6.37E-2 6.78E-2 7.06E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 3.31E-3 3.31E-3 3.32E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.77E-5 4.98E-5 5.15E-5 8.58E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.00E-3 3.00E-3 1.93E-3 1.94E-3 1.94E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.50E-3 6.00E-3 6.12E-3 6.12E-3 6.12E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.50E-3 5.00E-3 5.68E-3 5.82E-3 5.89E-3 6.48E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 5.75E-3 7.00E-3 7.21E-3 7.23E-3 7.23E-3 7.23E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.97D-04s + + + Task times cpu: 1.6s wall: 1.6s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.614413 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F T 0.000000 0.000000 + 32 F F T T F 0.000000 0.385587 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 T T F F F 1.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + dlDF Method XC Functional + Hartree-Fock (Exact) Exchange 0.614 + dlDF Exchange Functional 0.386 + dlDF Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 144.9 + Time prior to 1st pass: 144.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6318.6296294740 -6.32D+03 1.46D-02 9.18D-02 145.1 + 8.22D-03 8.25D-02 + d= 0,ls=0.0,diis 2 -6318.6487734670 -1.91D-02 2.34D-03 1.48D-03 145.4 + 4.83D-03 1.38D-03 + d= 0,ls=0.0,diis 3 -6318.6498299201 -1.06D-03 8.23D-04 8.19D-05 145.6 + 1.05D-03 8.48D-05 + d= 0,ls=0.0,diis 4 -6318.6498943877 -6.45D-05 1.74D-04 3.35D-06 145.8 + 4.20D-04 3.50D-06 + d= 0,ls=0.0,diis 5 -6318.6498976760 -3.29D-06 4.91D-06 3.94D-09 146.1 + 2.65D-05 5.02D-09 + d= 0,ls=0.0,diis 6 -6318.6498976816 -5.58D-09 6.36D-07 5.95D-11 146.3 + 5.81D-07 4.60D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6318.649897681570 + One electron energy = -8692.858453762732 + Coulomb energy = 2543.805915422630 + Exchange-Corr. energy = -169.597359341468 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000054838 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.024251D+01 + MO Center= 2.7D-16, -1.1D-16, 3.2D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.002666 1 Sb dxz 27 -0.735172 1 Sb dzz + 23 -0.448271 1 Sb dxy 22 0.370953 1 Sb dxx + 26 -0.368386 1 Sb dyz 25 0.364219 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.699049D+00 + MO Center= -1.5D-16, -1.2D-16, -1.1D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.195374 1 Sb s 3 0.699672 1 Sb s + 2 -0.261897 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.173444D+00 + MO Center= -3.7D-16, -6.0D-17, 2.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.804932 1 Sb px 15 -0.671620 1 Sb pz + 14 0.523627 1 Sb py 10 -0.474961 1 Sb px + 12 0.396299 1 Sb pz 11 -0.308973 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.173444D+00 + MO Center= 7.7D-16, 4.1D-17, 7.4D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.901199 1 Sb py 13 -0.729162 1 Sb px + 11 -0.531765 1 Sb py 10 0.430252 1 Sb px + 15 -0.171278 1 Sb pz 8 -0.155445 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.173444D+00 + MO Center= -1.1D-16, -1.1D-16, 3.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.944862 1 Sb pz 12 -0.557529 1 Sb pz + 14 0.535564 1 Sb py 13 0.439978 1 Sb px + 11 -0.316017 1 Sb py 10 -0.259615 1 Sb px + 9 -0.162976 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.574865D+00 + MO Center= 8.5D-17, -8.7D-16, 6.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.937496 1 Sb dyy 28 -0.814725 1 Sb dxx + 29 -0.453025 1 Sb dxy 25 -0.343548 1 Sb dyy + 22 0.298559 1 Sb dxx 32 -0.216361 1 Sb dyz + 23 0.166012 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.574865D+00 + MO Center= -4.0D-17, 6.9D-16, -2.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.385155 1 Sb dxy 32 0.793448 1 Sb dyz + 23 -0.507594 1 Sb dxy 33 -0.483181 1 Sb dzz + 31 0.412274 1 Sb dyy 26 -0.290762 1 Sb dyz + 27 0.177063 1 Sb dzz 30 0.155883 1 Sb dxz + 25 -0.151079 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.574865D+00 + MO Center= 2.9D-16, -7.7D-17, 7.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.736795 1 Sb dxz 24 -0.636454 1 Sb dxz + 32 -0.530695 1 Sb dyz 29 0.228736 1 Sb dxy + 26 0.194475 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.574865D+00 + MO Center= -8.9D-16, 7.0D-16, 1.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.935094 1 Sb dzz 28 -0.676795 1 Sb dxx + 29 0.636193 1 Sb dxy 32 0.428276 1 Sb dyz + 27 -0.342668 1 Sb dzz 31 -0.258299 1 Sb dyy + 22 0.248013 1 Sb dxx 23 -0.233135 1 Sb dxy + 26 -0.156943 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.574865D+00 + MO Center= 7.0D-16, 3.4D-16, -8.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.499336 1 Sb dyz 29 -0.899160 1 Sb dxy + 30 0.569078 1 Sb dxz 26 -0.549436 1 Sb dyz + 23 0.329500 1 Sb dxy 24 -0.208540 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-6.151012D-01 + MO Center= 2.1D-16, 2.8D-16, -2.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.687342 1 Sb s 4 0.459399 1 Sb s + 6 0.381973 1 Sb s 3 0.232544 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.922552D-01 + MO Center= -2.2D-15, 1.3D-16, -2.0D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.827294 1 Sb pz 15 -0.408022 1 Sb pz + 17 0.315581 1 Sb py 16 0.243258 1 Sb px + 21 -0.196320 1 Sb pz 12 0.183228 1 Sb pz + 14 -0.155645 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-2.922552D-01 + MO Center= 7.3D-16, 4.6D-15, 2.6D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.872023 1 Sb px 13 -0.430082 1 Sb px + 18 -0.280600 1 Sb pz 19 -0.206935 1 Sb px + 10 0.193134 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.922552D-01 + MO Center= -2.8D-15, -1.3D-15, -2.2D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.859982 1 Sb py 14 -0.424143 1 Sb py + 18 -0.282894 1 Sb pz 20 -0.204077 1 Sb py + 11 0.190468 1 Sb py 16 -0.153570 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.421477D-01 + MO Center= 4.7D-15, -2.4D-14, -9.3D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.096460 1 Sb s 5 -1.899640 1 Sb s + 34 -1.276301 1 Sb dxx 37 -1.276301 1 Sb dyy + 39 -1.276301 1 Sb dzz 28 -0.496209 1 Sb dxx + 31 -0.496209 1 Sb dyy 33 -0.496209 1 Sb dzz + 4 -0.397940 1 Sb s 3 -0.342235 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.697430D-01 + MO Center= 1.3D-15, -3.0D-14, 3.6D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.978780 1 Sb pz 20 -0.866604 1 Sb py + 18 0.849828 1 Sb pz 17 -0.752431 1 Sb py + 19 -0.349145 1 Sb px 16 -0.303146 1 Sb px + 15 -0.283235 1 Sb pz 14 0.250774 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.697430D-01 + MO Center= -2.8D-14, 1.6D-14, 2.8D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.904187 1 Sb py 19 0.881507 1 Sb px + 17 -0.785062 1 Sb py 16 0.765370 1 Sb px + 21 -0.486114 1 Sb pz 18 -0.422069 1 Sb pz + 14 0.261649 1 Sb py 13 -0.255086 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.697430D-01 + MO Center= 4.3D-14, 1.1D-14, 5.2D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965380 1 Sb px 16 0.838193 1 Sb px + 21 0.797871 1 Sb pz 18 0.692753 1 Sb pz + 20 0.512209 1 Sb py 17 0.444727 1 Sb py + 13 -0.279357 1 Sb px 15 -0.230884 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.730954D-01 + MO Center= -2.3D-14, 2.2D-14, -2.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.272626 1 Sb dxz 35 1.258952 1 Sb dxy + 30 0.407420 1 Sb dxz 29 -0.403042 1 Sb dxy + 38 -0.240549 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 2.730954D-01 + MO Center= 1.2D-15, -2.5D-15, -6.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.184154 1 Sb dxy 36 0.995139 1 Sb dxz + 38 0.932673 1 Sb dyz 29 -0.379096 1 Sb dxy + 30 -0.318585 1 Sb dxz 32 -0.298587 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 2.730954D-01 + MO Center= -8.9D-16, -9.0D-17, 6.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.527959 1 Sb dyz 36 -0.807788 1 Sb dxz + 35 -0.524614 1 Sb dxy 32 -0.489162 1 Sb dyz + 30 0.258606 1 Sb dxz 29 0.167951 1 Sb dxy + 26 0.163555 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.730954D-01 + MO Center= 1.6D-15, 1.8D-15, 2.8D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.019264 1 Sb dxx 37 -0.700489 1 Sb dyy + 28 -0.326308 1 Sb dxx 39 -0.318775 1 Sb dzz + 31 0.224255 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 2.730954D-01 + MO Center= 8.5D-17, 6.2D-16, 6.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.992899 1 Sb dzz 37 -0.772517 1 Sb dyy + 33 -0.317868 1 Sb dzz 31 0.247314 1 Sb dyy + 34 -0.220382 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.055323D-01 + MO Center= 1.5D-15, -4.5D-16, 3.5D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.754839 1 Sb s 34 -2.611112 1 Sb dxx + 37 -2.611112 1 Sb dyy 39 -2.611112 1 Sb dzz + 28 -1.098582 1 Sb dxx 31 -1.098582 1 Sb dyy + 33 -1.098582 1 Sb dzz 5 0.851763 1 Sb s + 4 -0.609144 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.023973D+01 + MO Center= 1.1D-17, 6.8D-17, 2.0D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.860413 1 Sb dzz 25 -0.768543 1 Sb dyy + 26 0.424026 1 Sb dyz 24 0.251364 1 Sb dxz + 23 -0.204415 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.687493D+00 + MO Center= -8.0D-17, 5.8D-18, 4.7D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.180427 1 Sb s 3 0.698208 1 Sb s + 2 -0.261555 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.161497D+00 + MO Center= 4.5D-16, -7.2D-16, -2.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.051938 1 Sb py 11 -0.620738 1 Sb py + 15 0.399580 1 Sb pz 13 -0.327361 1 Sb px + 12 -0.235788 1 Sb pz 10 0.193172 1 Sb px + 8 -0.181461 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.161497D+00 + MO Center= -1.9D-16, 1.6D-16, 4.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.018664 1 Sb px 10 -0.601103 1 Sb px + 14 0.453836 1 Sb py 15 -0.360221 1 Sb pz + 11 -0.267804 1 Sb py 12 0.212563 1 Sb pz + 7 -0.175721 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.161497D+00 + MO Center= 2.1D-16, 3.2D-16, -3.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.041143 1 Sb pz 12 -0.614368 1 Sb pz + 13 0.478082 1 Sb px 10 -0.282111 1 Sb px + 14 -0.246702 1 Sb py 9 -0.179599 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.566194D+00 + MO Center= -3.3D-17, -4.9D-16, -1.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.020367 1 Sb dyy 28 -0.771876 1 Sb dxx + 25 -0.373762 1 Sb dyy 22 0.282740 1 Sb dxx + 33 -0.248491 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.566194D+00 + MO Center= -7.1D-18, 8.1D-17, 1.2D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.961720 1 Sb dzz 30 0.699917 1 Sb dxz + 28 -0.655892 1 Sb dxx 27 -0.352280 1 Sb dzz + 31 -0.305828 1 Sb dyy 24 -0.256381 1 Sb dxz + 22 0.240254 1 Sb dxx 29 -0.159356 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.566194D+00 + MO Center= -1.4D-16, 1.8D-17, -2.0D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.698115 1 Sb dxz 24 -0.622023 1 Sb dxz + 33 -0.382972 1 Sb dzz 28 0.329026 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.566194D+00 + MO Center= -3.0D-16, 2.4D-16, 3.7D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.838133 1 Sb dxy 23 -0.673311 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.566194D+00 + MO Center= -1.1D-17, -1.4D-16, 1.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.843089 1 Sb dyz 26 -0.675127 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-4.785673D-01 + MO Center= -5.1D-16, -2.8D-15, -4.1D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.754594 1 Sb s 4 0.532317 1 Sb s + 5 0.476813 1 Sb s 3 0.211497 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.067284D-01 + MO Center= 6.7D-16, 1.9D-15, 1.5D-18, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.595600 1 Sb pz 18 -0.525050 1 Sb pz + 15 0.312647 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.067284D-01 + MO Center= 7.3D-15, 3.4D-15, -4.9D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.596139 1 Sb py 17 -0.525524 1 Sb py + 14 0.312930 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-1.067284D-01 + MO Center= -2.1D-15, -7.4D-15, -8.5D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.602971 1 Sb px 16 -0.531547 1 Sb px + 13 0.316517 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 7.479089D-02 + MO Center= 1.7D-15, -4.2D-15, -3.0D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.111968 1 Sb s 5 -1.961754 1 Sb s + 34 -1.301408 1 Sb dxx 37 -1.301408 1 Sb dyy + 39 -1.301408 1 Sb dzz 28 -0.478772 1 Sb dxx + 31 -0.478772 1 Sb dyy 33 -0.478772 1 Sb dzz + 4 -0.391930 1 Sb s 3 -0.356006 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.850716D-01 + MO Center= -2.6D-16, 2.7D-15, 3.0D-14, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.366700 1 Sb pz 21 1.207007 1 Sb pz + 15 -0.497868 1 Sb pz 17 0.263365 1 Sb py + 20 0.232592 1 Sb py 12 0.216721 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.850716D-01 + MO Center= 2.5D-15, -2.3D-15, 3.7D-16, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.308507 1 Sb py 20 1.155614 1 Sb py + 14 -0.476670 1 Sb py 16 -0.411364 1 Sb px + 19 -0.363298 1 Sb px 18 -0.239797 1 Sb pz + 21 -0.211778 1 Sb pz 11 0.207494 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.850716D-01 + MO Center= -1.5D-16, 3.8D-15, 1.7D-15, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.329665 1 Sb px 19 1.174299 1 Sb px + 13 -0.484377 1 Sb px 17 0.396689 1 Sb py + 20 0.350337 1 Sb py 10 0.210849 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.987335D-01 + MO Center= -3.0D-16, 5.1D-16, 7.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.800473 1 Sb dxz 30 -0.555410 1 Sb dxz + 24 0.184983 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.987335D-01 + MO Center= -1.6D-15, -3.7D-16, 3.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.637087 1 Sb dyz 35 -0.752110 1 Sb dxy + 32 -0.505009 1 Sb dyz 29 0.232011 1 Sb dxy + 26 0.168196 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 2.987335D-01 + MO Center= -8.0D-15, 5.0D-15, -3.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.638529 1 Sb dxy 38 0.757894 1 Sb dyz + 29 -0.505453 1 Sb dxy 32 -0.233795 1 Sb dyz + 23 0.168344 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.987335D-01 + MO Center= -4.0D-16, -2.6D-16, 1.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.975956 1 Sb dzz 34 -0.806463 1 Sb dxx + 33 -0.301063 1 Sb dzz 28 0.248778 1 Sb dxx + 37 -0.169493 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 2.987335D-01 + MO Center= 1.4D-15, -3.2D-16, 8.7D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.029080 1 Sb dyy 34 -0.661325 1 Sb dxx + 39 -0.367755 1 Sb dzz 31 -0.317451 1 Sb dyy + 28 0.204006 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.995773D-01 + MO Center= -6.6D-16, -9.9D-17, 1.7D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.702789 1 Sb s 34 -2.604488 1 Sb dxx + 37 -2.604488 1 Sb dyy 39 -2.604488 1 Sb dzz + 28 -1.124037 1 Sb dxx 31 -1.124037 1 Sb dyy + 33 -1.124037 1 Sb dzz 5 0.907345 1 Sb s + 4 -0.658227 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 8 7 9 13 + overlap 1.000 1.000 0.878 0.834 0.851 1.000 0.934 0.933 0.945 0.615 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 14 10 15 17 16 18 19 22 + overlap 0.737 0.837 0.681 0.716 1.000 0.946 0.814 0.773 0.958 0.714 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 20 23 24 25 27 26 28 30 30 + overlap 0.861 0.792 0.813 0.997 0.887 0.881 0.921 0.997 0.622 0.725 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 34 33 36 35 37 38 39 + overlap 0.707 0.652 0.792 0.855 0.783 0.783 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7575 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.07E-4 3.08E-4 3.10E-4 5.17E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:xcrho 48 63 84 0.39 0.40 0.41 0.39 0.40 0.41 4.92E-3 0.0 0.0 0.0 +dft:tabcd 48 63 84 0.25 0.26 0.27 0.25 0.26 0.27 3.20E-3 0.0 0.0 0.0 +dft:ebf 48 63 84 6.10E-2 6.50E-2 7.10E-2 6.12E-2 6.40E-2 6.67E-2 7.94E-4 0.0 0.0 0.0 +dft:excf 48 63 84 5.10E-2 5.67E-2 6.00E-2 5.25E-2 5.56E-2 5.80E-2 6.90E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 3.00E-3 4.00E-3 3.42E-3 3.42E-3 3.43E-3 2.64E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.70E-5 4.90E-5 5.15E-5 8.58E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.94E-3 1.94E-3 1.94E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 6.00E-3 6.00E-3 6.14E-3 6.14E-3 6.14E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.00E-3 5.00E-3 5.67E-3 5.78E-3 5.82E-3 6.40E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 4.25E-3 5.00E-3 7.16E-3 7.18E-3 7.19E-3 7.19E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 1.6s wall: 1.6s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F T 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 T T F F F 1.000000 0.000000 + 25 F F F T F 0.000000 1.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Filatov Thiel 1997 Method XC Functional + Slater Exchange Functional 1.000 local + Filatov Thiel 1997 Method X Functional 1.000 non-local + Filatov Thiel 1997 Method C Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 146.5 + Time prior to 1st pass: 146.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.3957510753 -6.32D+03 1.75D-02 3.96D-01 146.7 + 1.28D-02 4.04D-01 + d= 0,ls=0.0,diis 2 -6315.4146965545 -1.89D-02 9.37D-03 4.73D-03 146.9 + 4.56D-03 1.95D-03 + d= 0,ls=0.0,diis 3 -6315.4170146837 -2.32D-03 3.12D-03 2.07D-03 147.1 + 1.71D-03 1.37D-03 + d= 0,ls=0.0,diis 4 -6315.4182507733 -1.24D-03 1.89D-04 4.06D-06 147.3 + 8.50D-05 2.47D-06 + d= 0,ls=0.0,diis 5 -6315.4182544896 -3.72D-06 4.09D-06 9.01D-10 147.5 + 9.62D-06 5.86D-09 + d= 0,ls=0.0,diis 6 -6315.4182544919 -2.35D-09 8.82D-07 7.18D-11 147.7 + 5.99D-07 7.79D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.418254491940 + One electron energy = -8692.040094633892 + Coulomb energy = 2542.932040531970 + Exchange-Corr. energy = -166.310200390018 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000086764 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.924933D+01 + MO Center= -1.6D-14, 9.6D-15, 1.1D-14, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.821627 1 Sb dxy 27 0.793710 1 Sb dzz + 24 -0.614378 1 Sb dxz 22 -0.397863 1 Sb dxx + 25 -0.395848 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.085325D+00 + MO Center= 1.7D-13, 1.2D-13, -5.1D-13, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.199527 1 Sb s 3 0.694794 1 Sb s + 2 -0.265355 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.671208D+00 + MO Center= -7.1D-14, 5.1D-14, 7.5D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.982806 1 Sb pz 13 -0.633936 1 Sb px + 12 -0.582489 1 Sb pz 10 0.375721 1 Sb px + 9 -0.170630 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.671208D+00 + MO Center= 1.9D-13, -1.4D-13, -1.1D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.788776 1 Sb py 13 -0.703093 1 Sb px + 15 -0.505430 1 Sb pz 11 -0.467492 1 Sb py + 10 0.416709 1 Sb px 12 0.299558 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.671208D+00 + MO Center= 5.6D-14, -1.6D-14, -2.0D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.863490 1 Sb py 13 0.689747 1 Sb px + 11 -0.511773 1 Sb py 10 -0.408800 1 Sb px + 15 0.388073 1 Sb pz 12 -0.230003 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.300966D+00 + MO Center= 2.7D-14, -9.4D-14, 3.5D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.567654 1 Sb dxy 23 -0.578920 1 Sb dxy + 33 0.487569 1 Sb dzz 31 -0.465231 1 Sb dyy + 27 -0.180055 1 Sb dzz 25 0.171806 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.300966D+00 + MO Center= 2.6D-14, 2.7D-14, 8.7D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.535226 1 Sb dyz 30 -0.740928 1 Sb dxz + 26 -0.566945 1 Sb dyz 28 -0.345668 1 Sb dxx + 31 0.292468 1 Sb dyy 24 0.273618 1 Sb dxz + 29 0.247797 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.300966D+00 + MO Center= -3.9D-14, -3.8D-14, 1.2D-13, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.120014 1 Sb dxz 33 0.716200 1 Sb dzz + 29 -0.569085 1 Sb dxy 32 0.483928 1 Sb dyz + 28 -0.447126 1 Sb dxx 24 -0.413611 1 Sb dxz + 31 -0.269073 1 Sb dyy 27 -0.264486 1 Sb dzz + 23 0.210158 1 Sb dxy 26 -0.178710 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.300966D+00 + MO Center= -6.1D-14, 5.1D-15, 5.2D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.964882 1 Sb dxz 31 0.803698 1 Sb dyy + 29 0.707677 1 Sb dxy 28 -0.412939 1 Sb dxx + 33 -0.390759 1 Sb dzz 24 -0.356322 1 Sb dxz + 25 -0.296798 1 Sb dyy 23 -0.261339 1 Sb dxy + 22 0.152495 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.300966D+00 + MO Center= 3.9D-14, -2.8D-14, 6.9D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.873518 1 Sb dyz 30 0.805239 1 Sb dxz + 28 0.798274 1 Sb dxx 33 -0.470617 1 Sb dzz + 31 -0.327657 1 Sb dyy 26 -0.322582 1 Sb dyz + 24 -0.297367 1 Sb dxz 22 -0.294795 1 Sb dxx + 29 0.198488 1 Sb dxy 27 0.173794 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.370224D-01 + MO Center= -2.1D-12, 3.9D-12, -9.2D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.665620 1 Sb s 4 0.538854 1 Sb s + 6 0.432381 1 Sb s 3 0.240013 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.795501D-01 + MO Center= -2.3D-12, 5.0D-13, -1.4D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.626377 1 Sb py 16 0.552730 1 Sb px + 14 -0.314828 1 Sb py 13 -0.277811 1 Sb px + 18 -0.237194 1 Sb pz 20 -0.197781 1 Sb py + 19 -0.174527 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-1.795501D-01 + MO Center= -1.6D-13, -1.2D-12, 1.6D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.831204 1 Sb pz 15 -0.417777 1 Sb pz + 21 -0.262456 1 Sb pz 16 0.221178 1 Sb px + 12 0.188818 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-1.795501D-01 + MO Center= -4.8D-12, 4.3D-12, -3.6D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.632210 1 Sb px 17 -0.589467 1 Sb py + 13 -0.317759 1 Sb px 14 0.296276 1 Sb py + 19 -0.199623 1 Sb px 20 0.186127 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 8.604337D-02 + MO Center= 3.8D-11, 2.2D-11, -6.4D-11, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.848871 1 Sb s 5 -1.916497 1 Sb s + 34 -1.166024 1 Sb dxx 37 -1.166024 1 Sb dyy + 39 -1.166024 1 Sb dzz 28 -0.466835 1 Sb dxx + 31 -0.466835 1 Sb dyy 33 -0.466835 1 Sb dzz + 4 -0.404402 1 Sb s 3 -0.344399 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.220299D-01 + MO Center= 6.1D-12, 4.8D-13, 4.5D-12, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.043782 1 Sb px 16 0.942199 1 Sb px + 21 0.826616 1 Sb pz 18 0.746168 1 Sb pz + 13 -0.319386 1 Sb px 15 -0.252935 1 Sb pz + 20 0.174454 1 Sb py 17 0.157476 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.220299D-01 + MO Center= -4.3D-11, 1.2D-11, 5.5D-11, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.017420 1 Sb pz 18 0.918403 1 Sb pz + 19 -0.844747 1 Sb px 16 -0.762534 1 Sb px + 15 -0.311319 1 Sb pz 13 0.258483 1 Sb px + 20 0.233387 1 Sb py 17 0.210674 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.220299D-01 + MO Center= 1.2D-12, -3.6D-11, 6.9D-12, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.310842 1 Sb py 17 1.183268 1 Sb py + 14 -0.401103 1 Sb py 21 -0.291156 1 Sb pz + 18 -0.262820 1 Sb pz 11 0.173875 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.113299D-01 + MO Center= 5.9D-13, 4.1D-13, 1.8D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.152987 1 Sb dyz 36 1.025658 1 Sb dxz + 39 -0.472910 1 Sb dzz 35 0.449729 1 Sb dxy + 32 -0.372460 1 Sb dyz 30 -0.331328 1 Sb dxz + 34 0.279801 1 Sb dxx 37 0.193109 1 Sb dyy + 33 0.152769 1 Sb dzz + + Vector 33 Occ=0.000000D+00 E= 2.113299D-01 + MO Center= 5.1D-13, -2.9D-12, 1.5D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.932889 1 Sb dyy 34 -0.620930 1 Sb dxx + 35 0.598767 1 Sb dxy 38 -0.438602 1 Sb dyz + 39 -0.311959 1 Sb dzz 31 -0.301360 1 Sb dyy + 28 0.200585 1 Sb dxx 29 -0.193425 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.113299D-01 + MO Center= -1.2D-12, -1.2D-12, 1.6D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.208065 1 Sb dxy 36 -0.684156 1 Sb dxz + 34 0.617494 1 Sb dxx 38 -0.405595 1 Sb dyz + 29 -0.390252 1 Sb dxy 39 -0.389621 1 Sb dzz + 37 -0.227874 1 Sb dyy 30 0.221009 1 Sb dxz + 28 -0.199475 1 Sb dxx + + Vector 35 Occ=0.000000D+00 E= 2.113299D-01 + MO Center= 2.7D-13, 8.6D-13, 4.0D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -1.253716 1 Sb dyz 36 1.157155 1 Sb dxz + 32 0.405000 1 Sb dyz 30 -0.373806 1 Sb dxz + 34 0.294650 1 Sb dxx 35 -0.241541 1 Sb dxy + 39 -0.237392 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 2.113299D-01 + MO Center= 3.7D-12, -2.3D-12, 1.9D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.087895 1 Sb dxy 39 0.747149 1 Sb dzz + 36 0.630994 1 Sb dxz 34 -0.394198 1 Sb dxx + 29 -0.351433 1 Sb dxy 37 -0.352951 1 Sb dyy + 33 -0.241358 1 Sb dzz 30 -0.203836 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 7.091584D-01 + MO Center= 2.7D-12, -7.3D-13, -3.4D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.908689 1 Sb s 34 -2.629085 1 Sb dxx + 37 -2.629085 1 Sb dyy 39 -2.629085 1 Sb dzz + 28 -1.018609 1 Sb dxx 31 -1.018609 1 Sb dyy + 33 -1.018609 1 Sb dzz 5 0.671256 1 Sb s + 4 -0.456785 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.924693D+01 + MO Center= 4.7D-17, -1.6D-15, 6.5D-15, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.374711 1 Sb dxz 27 0.495196 1 Sb dzz + 26 -0.416514 1 Sb dyz 25 -0.404197 1 Sb dyy + 23 -0.243082 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.077407D+00 + MO Center= 9.1D-14, 1.5D-13, -3.9D-13, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.199564 1 Sb s 3 0.694300 1 Sb s + 2 -0.265324 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.663656D+00 + MO Center= 1.4D-14, -3.8D-15, 1.5D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.146656 1 Sb pz 12 -0.679633 1 Sb pz + 14 -0.219017 1 Sb py 9 -0.199083 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.663656D+00 + MO Center= -2.7D-15, 2.2D-14, -2.1D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.834446 1 Sb px 14 0.792426 1 Sb py + 10 -0.494583 1 Sb px 11 -0.469678 1 Sb py + 15 0.214850 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.663656D+00 + MO Center= 9.3D-14, 1.8D-14, -2.0D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.833362 1 Sb py 13 0.816387 1 Sb px + 11 0.493941 1 Sb py 10 -0.483879 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.297169D+00 + MO Center= -1.1D-14, -1.9D-14, 3.8D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.556946 1 Sb dyz 26 -0.574941 1 Sb dyz + 33 -0.464653 1 Sb dzz 30 0.427989 1 Sb dxz + 29 -0.340169 1 Sb dxy 31 0.265610 1 Sb dyy + 28 0.199043 1 Sb dxx 27 0.171585 1 Sb dzz + 24 -0.158046 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.297169D+00 + MO Center= -7.5D-15, 1.6D-16, 8.3D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.387479 1 Sb dxz 33 0.676292 1 Sb dzz + 24 -0.512361 1 Sb dxz 28 -0.424190 1 Sb dxx + 31 -0.252102 1 Sb dyy 27 -0.249738 1 Sb dzz + 32 0.219394 1 Sb dyz 22 0.156643 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.297169D+00 + MO Center= 7.0D-15, -7.1D-14, 3.7D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.877784 1 Sb dyy 32 -0.664193 1 Sb dyz + 29 -0.604833 1 Sb dxy 28 -0.500239 1 Sb dxx + 30 0.491495 1 Sb dxz 33 -0.377545 1 Sb dzz + 25 -0.324143 1 Sb dyy 26 0.245270 1 Sb dyz + 23 0.223349 1 Sb dxy 22 0.184726 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.297169D+00 + MO Center= 3.1D-14, -4.0D-14, 4.8D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.993048 1 Sb dxy 28 -0.726829 1 Sb dxx + 30 -0.650360 1 Sb dxz 32 0.591428 1 Sb dyz + 31 0.451971 1 Sb dyy 23 -0.366708 1 Sb dxy + 33 0.274858 1 Sb dzz 22 0.268399 1 Sb dxx + 24 0.240162 1 Sb dxz 26 -0.218400 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.297169D+00 + MO Center= -3.4D-14, 7.1D-15, 2.2D-14, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.381043 1 Sb dxy 30 0.776080 1 Sb dxz + 23 -0.509984 1 Sb dxy 33 -0.483400 1 Sb dzz + 28 0.356318 1 Sb dxx 32 -0.334595 1 Sb dyz + 24 -0.286587 1 Sb dxz 27 0.178507 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.426527D-01 + MO Center= 1.7D-12, 3.0D-12, -5.5D-12, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.835584 1 Sb s 4 0.462860 1 Sb s + 6 0.373884 1 Sb s 3 0.253097 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.582298D-01 + MO Center= -1.7D-12, 1.1D-12, 2.7D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.853638 1 Sb pz 16 -0.470364 1 Sb px + 15 -0.412694 1 Sb pz 13 0.227399 1 Sb px + 12 0.185985 1 Sb pz 17 -0.153188 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-1.582298D-01 + MO Center= 9.4D-13, 1.4D-12, -1.7D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.765246 1 Sb px 18 0.490510 1 Sb pz + 17 0.383673 1 Sb py 13 -0.369961 1 Sb px + 15 -0.237139 1 Sb pz 14 -0.185488 1 Sb py + 10 0.166727 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.582298D-01 + MO Center= 1.2D-12, -5.3D-13, -1.5D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.895955 1 Sb py 14 -0.433153 1 Sb py + 16 -0.408121 1 Sb px 13 0.197308 1 Sb px + 11 0.195205 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.263535D-01 + MO Center= 5.5D-11, 6.1D-11, -1.8D-10, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.972430 1 Sb s 5 -1.859377 1 Sb s + 34 -1.211552 1 Sb dxx 37 -1.211552 1 Sb dyy + 39 -1.211552 1 Sb dzz 28 -0.488522 1 Sb dxx + 31 -0.488522 1 Sb dyy 33 -0.488522 1 Sb dzz + 4 -0.390019 1 Sb s 3 -0.330645 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.412714D-01 + MO Center= -7.8D-11, -6.9D-11, 1.6D-10, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.150674 1 Sb pz 18 0.943400 1 Sb pz + 19 -0.548867 1 Sb px 20 -0.484100 1 Sb py + 16 -0.449998 1 Sb px 17 -0.396898 1 Sb py + 15 -0.308189 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.412714D-01 + MO Center= 2.5D-11, 3.4D-12, 1.2D-11, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.193274 1 Sb px 16 0.978326 1 Sb px + 21 0.638950 1 Sb pz 18 0.523854 1 Sb pz + 13 -0.319599 1 Sb px 15 -0.171132 1 Sb pz + 20 0.165823 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.412714D-01 + MO Center= -1.1D-12, 4.3D-12, 5.7D-13, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.264044 1 Sb py 17 1.036348 1 Sb py + 19 -0.366742 1 Sb px 21 0.356862 1 Sb pz + 14 -0.338554 1 Sb py 16 -0.300680 1 Sb px + 18 0.292579 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.653559D-01 + MO Center= -1.2D-12, -3.7D-13, 3.0D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.968860 1 Sb dxz 39 -0.842881 1 Sb dzz + 34 0.467611 1 Sb dxx 37 0.375270 1 Sb dyy + 38 0.347601 1 Sb dyz 30 -0.316616 1 Sb dxz + 33 0.275447 1 Sb dzz 35 0.249336 1 Sb dxy + 28 -0.152812 1 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.653559D-01 + MO Center= -1.7D-12, -5.8D-13, 2.6D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.333732 1 Sb dxz 34 -0.539759 1 Sb dxx + 39 0.505772 1 Sb dzz 35 -0.445164 1 Sb dxy + 30 -0.435854 1 Sb dxz 38 0.433522 1 Sb dyz + 28 0.176390 1 Sb dxx 33 -0.165283 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 2.653559D-01 + MO Center= -9.5D-13, -1.8D-12, 2.0D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.368087 1 Sb dyz 35 -0.938871 1 Sb dxy + 36 -0.458567 1 Sb dxz 32 -0.447081 1 Sb dyz + 29 0.306816 1 Sb dxy 34 0.298229 1 Sb dxx + 37 -0.237582 1 Sb dyy 26 0.150784 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.653559D-01 + MO Center= 2.4D-13, -5.4D-13, 7.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.896093 1 Sb dyy 34 -0.698621 1 Sb dxx + 36 -0.577702 1 Sb dxz 38 0.498873 1 Sb dyz + 31 -0.292837 1 Sb dyy 28 0.228304 1 Sb dxx + 39 -0.197472 1 Sb dzz 30 0.188789 1 Sb dxz + 32 -0.163028 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 2.653559D-01 + MO Center= 7.8D-13, -1.2D-12, 5.3D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.449445 1 Sb dxy 38 0.912277 1 Sb dyz + 29 -0.473668 1 Sb dxy 32 -0.298126 1 Sb dyz + 37 -0.292874 1 Sb dyy 39 0.279747 1 Sb dzz + 23 0.159751 1 Sb dxy + + Vector 37 Occ=0.000000D+00 E= 7.666221D-01 + MO Center= 2.7D-13, -7.3D-14, -1.1D-12, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.809042 1 Sb s 34 -2.606593 1 Sb dxx + 37 -2.606593 1 Sb dyy 39 -2.606593 1 Sb dzz + 28 -1.003430 1 Sb dxx 31 -1.003430 1 Sb dyy + 33 -1.003430 1 Sb dzz 5 0.672854 1 Sb s + 4 -0.455093 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 3 5 6 9 8 7 12 + overlap 1.000 1.000 0.778 0.626 0.750 1.000 0.711 0.716 0.993 0.893 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 14 10 11 15 16 18 17 21 22 + overlap 0.967 0.720 0.698 0.885 1.000 0.852 0.862 0.980 0.602 0.720 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 21 19 24 25 26 27 28 30 29 + overlap 0.928 0.663 0.656 0.998 0.648 0.723 0.907 0.998 0.979 0.827 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 35 33 34 36 37 38 39 + overlap 0.841 0.831 0.787 0.828 0.548 0.654 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7544 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.02E-4 3.04E-4 3.05E-4 5.09E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.19 0.0 0.0 0.0 +dft:xcrho 42 61 108 0.17 0.18 0.18 0.17 0.18 0.18 1.68E-3 0.0 0.0 0.0 +dft:tabcd 42 61 108 0.24 0.25 0.26 0.24 0.24 0.25 2.35E-3 0.0 0.0 0.0 +dft:ebf 42 61 108 5.90E-2 6.32E-2 6.80E-2 6.06E-2 6.42E-2 6.75E-2 6.25E-4 0.0 0.0 0.0 +dft:excf 42 61 108 4.30E-2 4.85E-2 5.30E-2 4.99E-2 5.24E-2 5.49E-2 5.09E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 3.40E-3 3.40E-3 3.40E-3 2.62E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.53E-5 4.89E-5 5.17E-5 8.62E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.93E-3 1.93E-3 1.94E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.50E-3 6.00E-3 6.15E-3 6.15E-3 6.16E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.2 1.2 1.2 1.2 1.2 1.2 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.25E-3 6.00E-3 5.69E-3 5.80E-3 5.84E-3 6.42E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 6.25E-3 7.00E-3 7.35E-3 7.37E-3 7.38E-3 7.38E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.58D-04s + + + Task times cpu: 1.4s wall: 1.4s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F T T F 0.000000 1.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F T 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 T T F F F 1.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH Method XC Functional + HCTH Exchange Functional 1.000 + HCTH Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 147.9 + Time prior to 1st pass: 147.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6319.2820400797 -6.32D+03 2.53D-02 1.41D+00 148.1 + 1.39D-02 1.40D+00 + d= 0,ls=0.0,diis 2 -6319.3057272367 -2.37D-02 1.03D-02 8.73D-03 148.4 + 8.53D-03 7.23D-03 + d= 0,ls=0.0,diis 3 -6319.3093784753 -3.65D-03 3.80D-03 3.25D-03 148.6 + 2.52D-03 2.95D-03 + d= 0,ls=0.0,diis 4 -6319.3113192682 -1.94D-03 9.13D-05 4.51D-07 148.8 + 2.67D-04 1.06D-06 + d= 0,ls=0.0,diis 5 -6319.3113201653 -8.97D-07 5.30D-06 5.19D-09 149.0 + 3.96D-05 1.07D-08 + d= 0,ls=0.0,diis 6 -6319.3113201757 -1.04D-08 9.87D-07 1.56D-10 149.2 + 1.57D-06 1.29D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6319.311320175672 + One electron energy = -8694.662643878950 + Coulomb energy = 2545.641776884718 + Exchange-Corr. energy = -170.290453181441 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000051409 + + Total iterative time = 1.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.948104D+01 + MO Center= -1.6D-16, 1.4D-16, 4.6D-19, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.818230 1 Sb dxz 27 0.737690 1 Sb dzz + 26 -0.672130 1 Sb dyz 23 0.455942 1 Sb dxy + 22 -0.377466 1 Sb dxx 25 -0.360224 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.127983D+00 + MO Center= 2.9D-16, -1.0D-15, 2.1D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.226478 1 Sb s 3 0.694548 1 Sb s + 2 -0.266325 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.717052D+00 + MO Center= -4.1D-16, -5.5D-16, 4.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.099770 1 Sb pz 12 -0.650163 1 Sb pz + 14 0.406437 1 Sb py 11 -0.240278 1 Sb py + 9 -0.190207 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.717052D+00 + MO Center= -2.5D-16, 7.2D-16, -4.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.087497 1 Sb py 11 -0.642908 1 Sb py + 15 -0.394913 1 Sb pz 12 0.233465 1 Sb pz + 13 -0.194025 1 Sb px 8 -0.188084 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.717052D+00 + MO Center= -2.5D-16, -5.0D-16, 3.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.156304 1 Sb px 10 -0.683585 1 Sb px + 7 -0.199984 1 Sb px 14 0.168557 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.344093D+00 + MO Center= -8.6D-16, 7.5D-16, -6.3D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.932892 1 Sb dxx 31 -0.893611 1 Sb dyy + 22 -0.342363 1 Sb dxx 25 0.327948 1 Sb dyy + 29 -0.169217 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.344093D+00 + MO Center= 8.6D-16, 2.7D-16, -1.3D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.107142 1 Sb dxy 33 -0.753549 1 Sb dzz + 32 -0.658643 1 Sb dyz 28 0.431274 1 Sb dxx + 23 -0.406312 1 Sb dxy 31 0.322275 1 Sb dyy + 27 0.276546 1 Sb dzz 26 0.241717 1 Sb dyz + 22 -0.158274 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.344093D+00 + MO Center= -2.3D-16, 6.6D-16, 7.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.375334 1 Sb dxy 33 0.684714 1 Sb dzz + 23 -0.504736 1 Sb dxy 31 -0.428444 1 Sb dyy + 28 -0.256270 1 Sb dxx 27 -0.251284 1 Sb dzz + 30 -0.246409 1 Sb dxz 25 0.157235 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.344093D+00 + MO Center= 2.1D-16, 4.9D-16, 1.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.635180 1 Sb dyz 26 -0.600097 1 Sb dyz + 30 -0.498899 1 Sb dxz 29 0.437553 1 Sb dxy + 33 -0.296464 1 Sb dzz 31 0.207328 1 Sb dyy + 24 0.183092 1 Sb dxz 23 -0.160578 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.344093D+00 + MO Center= -1.4D-16, -9.8D-18, -3.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.750548 1 Sb dxz 24 -0.642436 1 Sb dxz + 32 0.509189 1 Sb dyz 29 0.233270 1 Sb dxy + 26 -0.186868 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-4.635772D-01 + MO Center= -1.8D-15, -2.0D-14, -1.5D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.691143 1 Sb s 4 0.545577 1 Sb s + 6 0.330357 1 Sb s 3 0.242988 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.024074D-01 + MO Center= -3.5D-14, -1.1D-14, -3.2D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.815919 1 Sb pz 16 0.434289 1 Sb px + 15 -0.399444 1 Sb pz 13 -0.212612 1 Sb px + 21 -0.186176 1 Sb pz 12 0.179597 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.024074D-01 + MO Center= -4.2D-15, 5.0D-15, 2.5D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.895966 1 Sb py 14 -0.438633 1 Sb py + 20 -0.204441 1 Sb py 16 -0.200110 1 Sb px + 11 0.197217 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-2.024074D-01 + MO Center= 3.1D-17, -1.3D-15, -6.2D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.790999 1 Sb px 18 -0.420804 1 Sb pz + 13 -0.387245 1 Sb px 17 0.227102 1 Sb py + 15 0.206010 1 Sb pz 19 -0.180489 1 Sb px + 10 0.174112 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 9.249145D-02 + MO Center= 1.4D-12, -1.5D-12, 7.6D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.804485 1 Sb s 5 -1.903431 1 Sb s + 34 -1.144369 1 Sb dxx 37 -1.144369 1 Sb dyy + 39 -1.144369 1 Sb dzz 28 -0.467786 1 Sb dxx + 31 -0.467786 1 Sb dyy 33 -0.467786 1 Sb dzz + 4 -0.409845 1 Sb s 3 -0.341294 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.189526D-01 + MO Center= 4.4D-15, -2.8D-14, -8.5D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.279719 1 Sb pz 18 1.105696 1 Sb pz + 20 0.414739 1 Sb py 15 -0.366520 1 Sb pz + 17 0.358340 1 Sb py 12 0.157973 1 Sb pz + 19 -0.155612 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.189526D-01 + MO Center= 3.5D-13, 5.4D-13, -1.3D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.124403 1 Sb py 17 0.971500 1 Sb py + 19 0.701218 1 Sb px 16 0.605862 1 Sb px + 14 -0.322036 1 Sb py 21 -0.279136 1 Sb pz + 18 -0.241178 1 Sb pz 13 -0.200833 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.189526D-01 + MO Center= -1.8D-12, 9.8D-13, -5.3D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.148035 1 Sb px 16 0.991918 1 Sb px + 20 -0.630567 1 Sb py 17 -0.544819 1 Sb py + 21 0.343957 1 Sb pz 13 -0.328805 1 Sb px + 18 0.297184 1 Sb pz 14 0.180599 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.876927D-01 + MO Center= 4.1D-15, 3.2D-15, 3.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.918530 1 Sb dzz 35 -0.649506 1 Sb dxy + 36 -0.541972 1 Sb dxz 37 -0.500807 1 Sb dyy + 34 -0.417723 1 Sb dxx 33 -0.292978 1 Sb dzz + 29 0.207169 1 Sb dxy 30 0.172870 1 Sb dxz + 31 0.159739 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 1.876927D-01 + MO Center= -5.3D-16, 1.2D-14, 1.8D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.421264 1 Sb dxy 36 0.722024 1 Sb dxz + 39 0.482002 1 Sb dzz 29 -0.453332 1 Sb dxy + 37 -0.246492 1 Sb dyy 34 -0.235510 1 Sb dxx + 30 -0.230300 1 Sb dxz 38 0.155272 1 Sb dyz + 33 -0.153742 1 Sb dzz 23 0.151754 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 1.876927D-01 + MO Center= 2.7D-15, 1.6D-14, -2.0D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.924179 1 Sb dxx 37 -0.879002 1 Sb dyy + 28 -0.294780 1 Sb dxx 31 0.280370 1 Sb dyy + + Vector 35 Occ=0.000000D+00 E= 1.876927D-01 + MO Center= 2.8D-14, 5.7D-15, 4.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.527129 1 Sb dxz 35 -0.905506 1 Sb dxy + 30 -0.487099 1 Sb dxz 29 0.288824 1 Sb dxy + 38 0.287098 1 Sb dyz 24 0.163058 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 1.876927D-01 + MO Center= -2.7D-16, 8.1D-16, 2.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.772988 1 Sb dyz 32 -0.565520 1 Sb dyz + 36 -0.338472 1 Sb dxz 26 0.189310 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 6.982668D-01 + MO Center= -1.3D-14, 1.2D-14, -6.8D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.935631 1 Sb s 34 -2.627258 1 Sb dxx + 37 -2.627258 1 Sb dyy 39 -2.627258 1 Sb dzz + 28 -0.988216 1 Sb dxx 31 -0.988216 1 Sb dyy + 33 -0.988216 1 Sb dzz 5 0.627198 1 Sb s + 4 -0.399057 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.947850D+01 + MO Center= 2.0D-16, -1.1D-17, 2.2D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.124679 1 Sb dyz 23 0.918811 1 Sb dxy + 27 -0.505593 1 Sb dzz 24 -0.293011 1 Sb dxz + 22 0.261402 1 Sb dxx 25 0.244191 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.124115D+00 + MO Center= 3.1D-16, -1.0D-15, -5.1D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.214573 1 Sb s 3 0.693518 1 Sb s + 2 -0.266194 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.713217D+00 + MO Center= -3.1D-16, -3.7D-16, 6.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.030698 1 Sb pz 12 -0.609128 1 Sb pz + 14 0.433169 1 Sb py 13 -0.359210 1 Sb px + 11 -0.255997 1 Sb py 10 0.212288 1 Sb px + 9 -0.178187 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.713217D+00 + MO Center= -1.6D-16, -1.9D-16, -1.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.040766 1 Sb px 10 -0.615078 1 Sb px + 15 0.474463 1 Sb pz 12 -0.280401 1 Sb pz + 14 -0.265887 1 Sb py 7 -0.179928 1 Sb px + 11 0.157136 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.713217D+00 + MO Center= 1.9D-16, -1.3D-16, -3.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.058619 1 Sb py 11 -0.625629 1 Sb py + 13 0.408386 1 Sb px 15 -0.302576 1 Sb pz + 10 -0.241350 1 Sb px 8 -0.183014 1 Sb py + 12 0.178818 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.334540D+00 + MO Center= 5.7D-19, 3.0D-16, -7.9D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.865947 1 Sb dxy 31 -0.765645 1 Sb dyy + 30 -0.721493 1 Sb dxz 28 0.685255 1 Sb dxx + 23 -0.317658 1 Sb dxy 25 0.280864 1 Sb dyy + 24 0.264667 1 Sb dxz 22 -0.251374 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.334540D+00 + MO Center= -3.1D-16, 1.2D-16, 1.4D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.943084 1 Sb dxy 33 0.802638 1 Sb dzz + 28 -0.778576 1 Sb dxx 23 -0.345954 1 Sb dxy + 27 -0.294434 1 Sb dzz 22 0.285607 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.334540D+00 + MO Center= 3.2D-16, 4.3D-16, -3.1D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.330579 1 Sb dxy 33 -0.612995 1 Sb dzz + 30 0.595841 1 Sb dxz 31 0.499190 1 Sb dyy + 23 -0.488100 1 Sb dxy 27 0.224867 1 Sb dzz + 24 -0.218574 1 Sb dxz 25 -0.183119 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.334540D+00 + MO Center= 1.3D-17, 1.1D-16, -1.6D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.712056 1 Sb dyz 30 0.662063 1 Sb dxz + 26 -0.628039 1 Sb dyz 24 -0.242866 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.334540D+00 + MO Center= -6.9D-16, 5.0D-16, -5.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.445956 1 Sb dxz 32 -0.661810 1 Sb dyz + 31 -0.537876 1 Sb dyy 24 -0.530424 1 Sb dxz + 33 0.332678 1 Sb dzz 26 0.242774 1 Sb dyz + 28 0.205198 1 Sb dxx 25 0.197311 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-3.837421D-01 + MO Center= -2.1D-16, -2.7D-14, -1.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.640121 1 Sb s 6 0.610377 1 Sb s + 5 0.537362 1 Sb s 3 0.233696 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.386167D-01 + MO Center= -1.3D-15, -4.1D-15, -8.0D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.713320 1 Sb py 14 -0.370552 1 Sb py + 20 -0.365553 1 Sb py 18 -0.204957 1 Sb pz + 11 0.167237 1 Sb py 16 0.164034 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-1.386167D-01 + MO Center= -4.0D-15, -5.0D-15, -4.1D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.738108 1 Sb px 13 -0.383428 1 Sb px + 19 -0.378256 1 Sb px 17 -0.178750 1 Sb py + 10 0.173048 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.386167D-01 + MO Center= 1.6D-14, -1.6D-15, -5.2D-14, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.731265 1 Sb pz 15 -0.379873 1 Sb pz + 21 -0.374749 1 Sb pz 17 0.192257 1 Sb py + 12 0.171444 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 8.039495D-02 + MO Center= 8.3D-14, 5.1D-14, -5.1D-14, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.842163 1 Sb s 5 -1.927598 1 Sb s + 34 -1.173047 1 Sb dxx 37 -1.173047 1 Sb dyy + 39 -1.173047 1 Sb dzz 28 -0.482397 1 Sb dxx + 31 -0.482397 1 Sb dyy 33 -0.482397 1 Sb dzz + 4 -0.449527 1 Sb s 3 -0.354153 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.513522D-01 + MO Center= 3.3D-15, 5.7D-15, 1.7D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.228553 1 Sb pz 18 1.199367 1 Sb pz + 15 -0.414493 1 Sb pz 20 0.360548 1 Sb py + 17 0.351982 1 Sb py 19 0.295487 1 Sb px + 16 0.288467 1 Sb px 12 0.179476 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.513522D-01 + MO Center= 6.2D-15, -4.8D-14, 1.0D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.244257 1 Sb py 17 1.214697 1 Sb py + 14 -0.419791 1 Sb py 19 -0.305649 1 Sb px + 16 -0.298387 1 Sb px 21 -0.291643 1 Sb pz + 18 -0.284714 1 Sb pz 11 0.181770 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.513522D-01 + MO Center= -8.7D-14, -1.6D-14, 3.4D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.243349 1 Sb px 16 1.213811 1 Sb px + 13 -0.419485 1 Sb px 21 -0.363665 1 Sb pz + 18 -0.355025 1 Sb pz 20 0.220186 1 Sb py + 17 0.214955 1 Sb py 10 0.181638 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.486308D-01 + MO Center= -1.8D-14, 4.4D-16, 2.8D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.977015 1 Sb dxx 39 -0.795939 1 Sb dzz + 28 -0.301128 1 Sb dxx 33 0.245319 1 Sb dzz + 37 -0.181075 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 2.486308D-01 + MO Center= -2.7D-15, 1.6D-14, 3.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.019361 1 Sb dyy 39 -0.661164 1 Sb dzz + 34 -0.358198 1 Sb dxx 31 -0.314180 1 Sb dyy + 36 0.221329 1 Sb dxz 33 0.203779 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 2.486308D-01 + MO Center= 1.3D-14, 6.1D-15, -2.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.625979 1 Sb dxy 36 -0.760625 1 Sb dxz + 29 -0.501148 1 Sb dxy 30 0.234434 1 Sb dxz + 23 0.167186 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.486308D-01 + MO Center= -5.3D-16, 1.5D-14, -5.8D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.800741 1 Sb dyz 32 -0.555012 1 Sb dyz + 26 0.185156 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 2.486308D-01 + MO Center= -8.1D-15, 3.0D-15, 5.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.619591 1 Sb dxz 35 0.767963 1 Sb dxy + 30 -0.499179 1 Sb dxz 29 -0.236696 1 Sb dxy + 24 0.166530 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 7.406081D-01 + MO Center= 3.6D-16, 4.3D-15, -2.6D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.876018 1 Sb s 34 -2.612743 1 Sb dxx + 37 -2.612743 1 Sb dyy 39 -2.612743 1 Sb dzz + 28 -0.976568 1 Sb dxx 31 -0.976568 1 Sb dyy + 33 -0.976568 1 Sb dzz 5 0.634279 1 Sb s + 4 -0.388765 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 9 7 11 + overlap 1.000 1.000 0.843 0.736 0.877 1.000 0.744 0.790 0.743 0.756 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 12 14 11 15 16 18 17 19 21 + overlap 0.878 0.872 0.726 0.584 1.000 0.940 0.865 0.805 0.745 0.872 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 22 23 24 27 25 26 28 29 30 + overlap 0.832 0.704 0.666 0.998 0.889 0.824 0.785 0.999 0.933 0.705 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 36 33 34 35 37 38 39 + overlap 0.688 0.681 0.749 0.733 0.821 0.984 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7536 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 3.11E-4 3.13E-4 3.14E-4 5.23E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.3 1.3 1.3 1.3 1.3 1.3 0.21 0.0 0.0 0.0 +dft:xcrho 48 63 72 0.16 0.17 0.18 0.16 0.17 0.18 2.53E-3 0.0 0.0 0.0 +dft:tabcd 48 63 72 0.24 0.25 0.26 0.24 0.25 0.26 3.65E-3 0.0 0.0 0.0 +dft:ebf 48 63 72 6.20E-2 6.45E-2 6.60E-2 6.19E-2 6.35E-2 6.59E-2 9.15E-4 0.0 0.0 0.0 +dft:excf 48 63 72 0.16 0.17 0.17 0.16 0.17 0.17 2.42E-3 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.75E-3 4.00E-3 3.32E-3 3.32E-3 3.32E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.96E-5 5.41E-5 9.02E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.75E-3 4.00E-3 2.00E-3 2.00E-3 2.00E-3 1.67E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.50E-3 7.00E-3 6.19E-3 6.19E-3 6.20E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.3 1.3 1.3 1.3 1.3 1.3 0.21 0.0 0.0 0.0 +dft:dgemm 91 91 91 2.00E-3 3.50E-3 5.00E-3 5.67E-3 5.80E-3 5.87E-3 6.45E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 7.00E-3 8.00E-3 7.21E-3 7.23E-3 7.23E-3 7.23E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.5 1.5 1.5 1.5 1.5 1.5 1.5 0.0 0.0 0.0 +dft:total 1 1 1 1.5 1.5 1.5 1.5 1.5 1.5 1.5 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.01D-04s + + + Task times cpu: 1.5s wall: 1.5s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F T 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F T T F 0.000000 1.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 T T F F F 1.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.000 + HCTH120 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 149.4 + Time prior to 1st pass: 149.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6319.1097008650 -6.32D+03 2.58D-02 1.49D+00 149.6 + 1.46D-02 1.49D+00 + d= 0,ls=0.0,diis 2 -6319.1343388457 -2.46D-02 1.06D-02 8.62D-03 149.9 + 8.74D-03 7.27D-03 + d= 0,ls=0.0,diis 3 -6319.1378068259 -3.47D-03 3.97D-03 3.43D-03 150.1 + 2.55D-03 3.43D-03 + d= 0,ls=0.0,diis 4 -6319.1400130027 -2.21D-03 8.19D-05 4.07D-07 150.3 + 5.42D-04 2.58D-06 + d= 0,ls=0.0,diis 5 -6319.1400148375 -1.83D-06 4.47D-06 1.37D-09 150.5 + 6.18D-05 3.99D-08 + d= 0,ls=0.0,diis 6 -6319.1400148511 -1.36D-08 7.70D-07 2.39D-11 150.7 + 4.02D-06 2.32D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6319.140014851135 + One electron energy = -8694.510758363785 + Coulomb energy = 2545.485139111633 + Exchange-Corr. energy = -170.114395598982 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000049494 + + Total iterative time = 1.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.948135D+01 + MO Center= -1.3D-16, 1.7D-16, -4.3D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.484997 1 Sb dxy 26 0.784739 1 Sb dyz + 24 0.302274 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.129912D+00 + MO Center= 4.5D-16, 8.5D-16, 1.9D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.228351 1 Sb s 3 0.695127 1 Sb s + 2 -0.266336 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.719221D+00 + MO Center= 6.8D-17, -1.0D-16, -8.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.054012 1 Sb pz 12 -0.623179 1 Sb pz + 14 -0.514905 1 Sb py 11 0.304435 1 Sb py + 9 -0.182323 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.719221D+00 + MO Center= 9.2D-17, -2.8D-16, -6.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.052951 1 Sb py 11 -0.622552 1 Sb py + 15 0.514570 1 Sb pz 12 -0.304237 1 Sb pz + 8 -0.182140 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.719221D+00 + MO Center= 5.3D-16, 3.1D-16, 1.4D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171953 1 Sb px 10 -0.692911 1 Sb px + 7 -0.202725 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.346544D+00 + MO Center= -1.4D-15, 1.1D-15, -9.6D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.949279 1 Sb dxx 31 -0.848912 1 Sb dyy + 22 -0.348436 1 Sb dxx 25 0.311596 1 Sb dyy + 29 -0.311039 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.346544D+00 + MO Center= 1.9D-16, 4.2D-17, 2.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.764936 1 Sb dxz 24 -0.647826 1 Sb dxz + 32 0.500789 1 Sb dyz 26 -0.183816 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.346544D+00 + MO Center= -4.6D-16, -6.4D-16, 3.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.647610 1 Sb dxy 32 -0.691304 1 Sb dyz + 23 -0.604761 1 Sb dxy 26 0.253745 1 Sb dyz + 30 0.228135 1 Sb dxz 28 0.220770 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.346544D+00 + MO Center= -8.1D-17, 1.2D-16, -2.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.621044 1 Sb dyz 29 0.749210 1 Sb dxy + 26 -0.595010 1 Sb dyz 30 -0.446893 1 Sb dxz + 23 -0.275000 1 Sb dxy 24 0.164034 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.346544D+00 + MO Center= -1.7D-16, -1.3D-16, 2.4D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.049696 1 Sb dzz 31 -0.625398 1 Sb dyy + 28 -0.424299 1 Sb dxx 27 -0.385294 1 Sb dzz + 25 0.229554 1 Sb dyy 22 0.155740 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-4.688219D-01 + MO Center= 1.2D-14, 1.3D-14, 6.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.699361 1 Sb s 4 0.541266 1 Sb s + 6 0.325442 1 Sb s 3 0.243672 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.066440D-01 + MO Center= -3.9D-14, -1.9D-14, 2.3D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.794399 1 Sb py 16 0.433547 1 Sb px + 14 -0.388551 1 Sb py 13 -0.212054 1 Sb px + 18 0.204041 1 Sb pz 20 -0.177203 1 Sb py + 11 0.174710 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-2.066440D-01 + MO Center= -3.8D-15, 7.3D-15, 5.8D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.795243 1 Sb px 17 -0.463630 1 Sb py + 13 -0.388964 1 Sb px 14 0.226768 1 Sb py + 19 -0.177392 1 Sb px 10 0.174896 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.066440D-01 + MO Center= 2.0D-15, 5.6D-15, -9.5D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.897626 1 Sb pz 15 -0.439041 1 Sb pz + 16 -0.200724 1 Sb px 21 -0.200230 1 Sb pz + 12 0.197412 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 8.828314D-02 + MO Center= 2.9D-13, 1.4D-13, -3.6D-14, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.845136 1 Sb s 5 -1.892785 1 Sb s + 34 -1.162448 1 Sb dxx 37 -1.162448 1 Sb dyy + 39 -1.162448 1 Sb dzz 28 -0.479642 1 Sb dxx + 31 -0.479642 1 Sb dyy 33 -0.479642 1 Sb dzz + 4 -0.421091 1 Sb s 3 -0.341404 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.115844D-01 + MO Center= 5.3D-15, -2.3D-14, 3.3D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.215974 1 Sb pz 18 1.047713 1 Sb pz + 20 -0.563022 1 Sb py 17 -0.485114 1 Sb py + 15 -0.346975 1 Sb pz 19 0.199937 1 Sb px + 16 0.172271 1 Sb px 14 0.160657 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.115844D-01 + MO Center= 3.2D-15, -8.2D-14, -3.9D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.220948 1 Sb py 17 1.051999 1 Sb py + 21 0.580214 1 Sb pz 18 0.499927 1 Sb pz + 14 -0.348395 1 Sb py 15 -0.165563 1 Sb pz + 11 0.150159 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.115844D-01 + MO Center= -3.8D-13, -3.5D-14, 3.4D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.336932 1 Sb px 16 1.151934 1 Sb px + 13 -0.381490 1 Sb px 20 0.166893 1 Sb py + 10 0.164424 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 1.847363D-01 + MO Center= 8.8D-14, 2.3D-14, -1.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.986321 1 Sb dzz 34 -0.771784 1 Sb dxx + 33 -0.315084 1 Sb dzz 28 0.246549 1 Sb dxx + 37 -0.214537 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 1.847363D-01 + MO Center= 3.1D-14, -2.0D-14, -3.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.016541 1 Sb dyy 34 -0.694075 1 Sb dxx + 31 -0.324738 1 Sb dyy 39 -0.322466 1 Sb dzz + 28 0.221725 1 Sb dxx + + Vector 34 Occ=0.000000D+00 E= 1.847363D-01 + MO Center= 1.5D-15, -2.4D-15, 3.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.726410 1 Sb dxy 29 -0.551508 1 Sb dxy + 36 -0.483967 1 Sb dxz 23 0.184672 1 Sb dxy + 30 0.154605 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 1.847363D-01 + MO Center= -6.4D-15, -2.9D-15, -8.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.700857 1 Sb dxz 30 -0.543345 1 Sb dxz + 35 0.449098 1 Sb dxy 38 0.372563 1 Sb dyz + 24 0.181938 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 1.847363D-01 + MO Center= 7.8D-16, -3.1D-15, -3.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.761015 1 Sb dyz 32 -0.562563 1 Sb dyz + 36 -0.326312 1 Sb dxz 35 -0.232896 1 Sb dxy + 26 0.188373 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 6.901478D-01 + MO Center= -1.7D-15, 1.2D-15, 1.2D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.908891 1 Sb s 34 -2.622130 1 Sb dxx + 37 -2.622130 1 Sb dyy 39 -2.622130 1 Sb dzz + 28 -0.990460 1 Sb dxx 31 -0.990460 1 Sb dyy + 33 -0.990460 1 Sb dzz 5 0.642332 1 Sb s + 4 -0.406022 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.947877D+01 + MO Center= 3.3D-17, 1.6D-16, -2.7D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.851728 1 Sb dyz 27 0.773572 1 Sb dzz + 25 -0.699533 1 Sb dyy 23 -0.209287 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.125942D+00 + MO Center= 4.6D-16, 7.3D-16, 5.0D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.215569 1 Sb s 3 0.693988 1 Sb s + 2 -0.266191 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.715359D+00 + MO Center= 3.2D-16, 2.4D-16, -7.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.143663 1 Sb pz 12 -0.675957 1 Sb pz + 13 0.261169 1 Sb px 9 -0.197747 1 Sb pz + 10 -0.154363 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-3.715359D+00 + MO Center= -8.8D-17, -7.7D-16, 6.7D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.107202 1 Sb py 11 -0.654406 1 Sb py + 13 0.389198 1 Sb px 10 -0.230034 1 Sb px + 8 -0.191443 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.715359D+00 + MO Center= 4.6D-16, 3.2D-16, 3.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.076653 1 Sb px 10 -0.636350 1 Sb px + 14 -0.387659 1 Sb py 15 -0.263448 1 Sb pz + 11 0.229124 1 Sb py 7 -0.186161 1 Sb px + 12 0.155710 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.336905D+00 + MO Center= -5.6D-16, -1.3D-16, 8.1D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.006125 1 Sb dxx 33 -0.771002 1 Sb dzz + 22 -0.369138 1 Sb dxx 27 0.282874 1 Sb dzz + 30 0.261603 1 Sb dxz 31 -0.235123 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.336905D+00 + MO Center= -1.5D-16, -5.5D-17, 8.2D-18, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.758566 1 Sb dxz 24 -0.645201 1 Sb dxz + 31 0.288217 1 Sb dyy 28 -0.222564 1 Sb dxx + 29 0.215517 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.336905D+00 + MO Center= -1.1D-16, -1.5D-16, -2.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.998023 1 Sb dyy 33 -0.726730 1 Sb dzz + 30 -0.451234 1 Sb dxz 25 -0.366165 1 Sb dyy + 28 -0.271293 1 Sb dxx 27 0.266630 1 Sb dzz + 24 0.165554 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.336905D+00 + MO Center= -4.9D-17, -1.4D-16, 2.9D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.786467 1 Sb dxy 23 -0.655438 1 Sb dxy + 32 -0.411391 1 Sb dyz 30 -0.218503 1 Sb dxz + 26 0.150936 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.336905D+00 + MO Center= 6.6D-17, 2.8D-17, 3.6D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.794736 1 Sb dyz 26 -0.658472 1 Sb dyz + 29 0.404113 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-3.930834D-01 + MO Center= 1.7D-14, 1.6D-14, 7.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.649595 1 Sb s 4 0.645917 1 Sb s + 5 0.500368 1 Sb s 3 0.229279 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.521786D-01 + MO Center= 2.9D-15, -7.9D-16, -3.5D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.739987 1 Sb pz 21 -0.392159 1 Sb pz + 15 -0.385945 1 Sb pz 12 0.174262 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.521786D-01 + MO Center= -7.3D-15, 3.0D-15, 3.6D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.707984 1 Sb px 19 -0.375199 1 Sb px + 13 -0.369254 1 Sb px 17 0.252029 1 Sb py + 10 0.166725 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.521786D-01 + MO Center= 5.9D-15, 3.1D-14, 6.5D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.696838 1 Sb py 20 -0.369292 1 Sb py + 14 -0.363441 1 Sb py 16 -0.249048 1 Sb px + 11 0.164100 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 6.434433D-02 + MO Center= -9.1D-15, 4.4D-15, 1.7D-15, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.751586 1 Sb s 5 -1.957366 1 Sb s + 34 -1.135020 1 Sb dxx 37 -1.135020 1 Sb dyy + 39 -1.135020 1 Sb dzz 28 -0.454096 1 Sb dxx + 31 -0.454096 1 Sb dyy 33 -0.454096 1 Sb dzz + 4 -0.424031 1 Sb s 3 -0.355507 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.531015D-01 + MO Center= -8.5D-16, -1.2D-15, -8.3D-16, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.303885 1 Sb pz 18 1.280467 1 Sb pz + 15 -0.443479 1 Sb pz 12 0.192100 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.531015D-01 + MO Center= 2.0D-15, -1.2D-15, 3.9D-15, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.163228 1 Sb px 16 1.142336 1 Sb px + 20 0.589307 1 Sb py 17 0.578723 1 Sb py + 13 -0.395638 1 Sb px 14 -0.200436 1 Sb py + 10 0.171377 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.531015D-01 + MO Center= 3.7D-15, -1.1D-14, -1.9D-15, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.168959 1 Sb py 17 1.147965 1 Sb py + 19 -0.594161 1 Sb px 16 -0.583490 1 Sb px + 14 -0.397588 1 Sb py 13 0.202087 1 Sb px + 11 0.172222 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.312377D-01 + MO Center= -1.3D-14, -1.1D-15, -3.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.935058 1 Sb dxx 39 -0.685899 1 Sb dzz + 35 0.540350 1 Sb dxy 36 -0.396693 1 Sb dxz + 28 -0.288570 1 Sb dxx 37 -0.249159 1 Sb dyy + 33 0.211677 1 Sb dzz 29 -0.166759 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 2.312377D-01 + MO Center= -1.1D-15, -3.7D-14, -6.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.999283 1 Sb dyy 39 -0.751210 1 Sb dzz + 31 -0.308391 1 Sb dyy 34 -0.248073 1 Sb dxx + 33 0.231833 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 2.312377D-01 + MO Center= 3.3D-16, -2.3D-15, -9.5D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.589232 1 Sb dxy 36 -0.554499 1 Sb dxz + 29 -0.490457 1 Sb dxy 34 -0.372202 1 Sb dxx + 39 0.226783 1 Sb dzz 30 0.171125 1 Sb dxz + 23 0.163665 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.312377D-01 + MO Center= -2.8D-15, -3.0D-15, -7.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.639393 1 Sb dxz 35 0.664889 1 Sb dxy + 30 -0.505937 1 Sb dxz 38 -0.310055 1 Sb dyz + 29 -0.205193 1 Sb dxy 24 0.168831 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 2.312377D-01 + MO Center= -2.7D-16, -3.2D-16, -1.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.777285 1 Sb dyz 32 -0.548492 1 Sb dyz + 36 0.314771 1 Sb dxz 26 0.183032 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 7.339103D-01 + MO Center= 4.3D-16, 1.7D-15, 9.6D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.935471 1 Sb s 34 -2.626092 1 Sb dxx + 37 -2.626092 1 Sb dyy 39 -2.626092 1 Sb dzz + 28 -0.980416 1 Sb dxx 31 -0.980416 1 Sb dyy + 33 -0.980416 1 Sb dzz 5 0.612387 1 Sb s + 4 -0.388232 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 13 + overlap 1.000 1.000 0.852 0.969 0.869 1.000 0.783 0.799 0.641 0.684 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 10 11 12 15 16 17 18 19 20 + overlap 0.654 0.820 0.643 0.804 1.000 0.894 0.846 0.933 0.709 0.891 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 23 21 24 26 27 25 28 29 31 + overlap 0.930 0.949 0.739 0.997 0.718 0.761 0.933 0.997 0.895 0.830 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 33 34 35 36 37 38 39 + overlap 0.910 0.859 0.878 0.937 0.921 0.926 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7557 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 1.25E-3 2.00E-3 3.19E-4 3.22E-4 3.23E-4 5.38E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.3 1.3 1.3 1.3 1.3 1.3 0.21 0.0 0.0 0.0 +dft:xcrho 42 63 90 0.16 0.17 0.18 0.16 0.17 0.19 2.06E-3 0.0 0.0 0.0 +dft:tabcd 41 62 90 0.23 0.24 0.25 0.24 0.24 0.25 2.74E-3 0.0 0.0 0.0 +dft:ebf 42 63 90 6.20E-2 6.40E-2 6.70E-2 6.14E-2 6.32E-2 6.47E-2 7.19E-4 0.0 0.0 0.0 +dft:excf 41 62 90 0.16 0.17 0.18 0.16 0.17 0.18 1.96E-3 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 3.29E-3 3.29E-3 3.30E-3 2.54E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.72E-5 5.01E-5 5.58E-5 9.30E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.93E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 6.12E-3 6.12E-3 6.12E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.3 1.3 1.3 1.3 1.3 1.3 0.21 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.75E-3 5.00E-3 5.72E-3 5.82E-3 5.86E-3 6.44E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.50E-3 7.00E-3 7.18E-3 7.19E-3 7.20E-3 7.20E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.5 1.5 1.5 1.5 1.5 1.5 1.5 0.0 0.0 0.0 +dft:total 1 1 1 1.5 1.5 1.5 1.5 1.5 1.5 1.5 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 1.20D-04s + + + Task times cpu: 1.5s wall: 1.5s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F T 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F T T F 0.000000 1.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 T T F F F 1.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.000 + HCTH147 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 150.9 + Time prior to 1st pass: 150.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6318.8448655905 -6.32D+03 2.57D-02 1.53D+00 151.1 + 1.37D-02 1.52D+00 + d= 0,ls=0.0,diis 2 -6318.8695580218 -2.47D-02 1.04D-02 8.56D-03 151.3 + 8.89D-03 7.19D-03 + d= 0,ls=0.0,diis 3 -6318.8730770790 -3.52D-03 3.87D-03 3.32D-03 151.6 + 2.72D-03 3.16D-03 + d= 0,ls=0.0,diis 4 -6318.8751553201 -2.08D-03 7.50D-05 3.41D-07 151.8 + 3.14D-04 1.49D-06 + d= 0,ls=0.0,diis 5 -6318.8751562088 -8.89D-07 4.75D-06 2.00D-09 152.0 + 3.32D-05 9.28D-09 + d= 0,ls=0.0,diis 6 -6318.8751562146 -5.73D-09 9.25D-07 1.18D-10 152.2 + 2.04D-06 9.50D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6318.875156214555 + One electron energy = -8694.552056805467 + Coulomb energy = 2545.526096125732 + Exchange-Corr. energy = -169.849195534820 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000049363 + + Total iterative time = 1.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.947619D+01 + MO Center= -8.5D-18, 9.8D-17, -4.8D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.988317 1 Sb dzz 22 -0.513987 1 Sb dxx + 25 -0.474330 1 Sb dyy 26 -0.151631 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.129546D+00 + MO Center= -1.4D-16, 1.9D-15, 4.1D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.227320 1 Sb s 3 0.695474 1 Sb s + 2 -0.266241 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.718757D+00 + MO Center= 2.1D-16, -1.2D-15, 3.6D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.161670 1 Sb py 11 -0.686868 1 Sb py + 8 -0.200971 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.718757D+00 + MO Center= 5.2D-17, 7.8D-16, -3.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.013912 1 Sb pz 12 -0.599502 1 Sb pz + 13 -0.570109 1 Sb px 10 0.337092 1 Sb px + 9 -0.175409 1 Sb pz 14 -0.151545 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.718757D+00 + MO Center= -2.2D-16, 6.2D-16, -2.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.017320 1 Sb px 10 -0.601517 1 Sb px + 15 0.580950 1 Sb pz 12 -0.343502 1 Sb pz + 7 -0.175998 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.346072D+00 + MO Center= -7.1D-17, -7.0D-16, 3.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.047191 1 Sb dyy 28 -0.677803 1 Sb dxx + 25 -0.384419 1 Sb dyy 33 -0.369388 1 Sb dzz + 22 0.248819 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.346072D+00 + MO Center= 2.3D-16, -9.5D-16, 2.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.759198 1 Sb dxy 23 -0.645794 1 Sb dxy + 32 -0.340124 1 Sb dyz 30 -0.299249 1 Sb dxz + 33 0.170438 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.346072D+00 + MO Center= -1.4D-15, -5.1D-16, -2.3D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.897741 1 Sb dzz 28 -0.729001 1 Sb dxx + 32 0.687225 1 Sb dyz 30 -0.377005 1 Sb dxz + 27 -0.329557 1 Sb dzz 22 0.267613 1 Sb dxx + 26 -0.252277 1 Sb dyz 29 -0.211136 1 Sb dxy + 31 -0.168740 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.346072D+00 + MO Center= -6.2D-17, -1.2D-16, -3.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.525043 1 Sb dxz 32 0.934481 1 Sb dyz + 24 -0.559837 1 Sb dxz 29 0.436951 1 Sb dxy + 26 -0.343044 1 Sb dyz 23 -0.160403 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.346072D+00 + MO Center= -1.6D-15, 6.9D-16, 2.1D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.388206 1 Sb dyz 30 -0.912658 1 Sb dxz + 26 -0.509605 1 Sb dyz 33 -0.398291 1 Sb dzz + 28 0.355181 1 Sb dxx 24 0.335033 1 Sb dxz + 29 0.239464 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-4.684098D-01 + MO Center= 6.0D-15, 3.3D-14, -1.9D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.698079 1 Sb s 4 0.541527 1 Sb s + 6 0.327031 1 Sb s 3 0.243683 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.063629D-01 + MO Center= 1.1D-14, 7.5D-15, -2.5D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.712708 1 Sb pz 16 0.546074 1 Sb px + 15 -0.348600 1 Sb pz 13 -0.267096 1 Sb px + 17 0.234465 1 Sb py 21 -0.158719 1 Sb pz + 12 0.156754 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.063629D-01 + MO Center= -5.0D-16, -1.1D-14, 1.3D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.823412 1 Sb py 14 -0.402747 1 Sb py + 18 -0.395700 1 Sb pz 15 0.193545 1 Sb pz + 20 -0.183372 1 Sb py 11 0.181103 1 Sb py + 16 0.162904 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.063629D-01 + MO Center= 9.4D-15, 1.4D-14, -5.4D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.732386 1 Sb px 18 -0.443387 1 Sb pz + 13 -0.358225 1 Sb px 17 -0.357970 1 Sb py + 15 0.216869 1 Sb pz 14 0.175090 1 Sb py + 19 -0.163101 1 Sb px 10 0.161082 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 8.910764D-02 + MO Center= 9.4D-13, -3.6D-13, 3.7D-14, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.823795 1 Sb s 5 -1.897997 1 Sb s + 34 -1.152760 1 Sb dxx 37 -1.152760 1 Sb dyy + 39 -1.152760 1 Sb dzz 28 -0.473122 1 Sb dxx + 31 -0.473122 1 Sb dyy 33 -0.473122 1 Sb dzz + 4 -0.414280 1 Sb s 3 -0.341223 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.140872D-01 + MO Center= -1.8D-16, -3.7D-15, -4.0D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.354421 1 Sb pz 18 1.166770 1 Sb pz + 15 -0.386413 1 Sb pz 12 0.166554 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.140872D-01 + MO Center= -3.6D-15, 9.7D-14, -1.4D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.302763 1 Sb py 17 1.122268 1 Sb py + 14 -0.371674 1 Sb py 19 0.370499 1 Sb px + 16 0.319167 1 Sb px 11 0.160202 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.140872D-01 + MO Center= -9.6D-13, 2.6D-13, 1.9D-15, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.303185 1 Sb px 16 1.122632 1 Sb px + 13 -0.371795 1 Sb px 20 -0.370658 1 Sb py + 17 -0.319305 1 Sb py 10 0.160254 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 1.847664D-01 + MO Center= 1.7D-15, -2.9D-15, -5.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.956527 1 Sb dyy 39 -0.750453 1 Sb dzz + 38 0.392722 1 Sb dyz 31 -0.305605 1 Sb dyy + 33 0.239765 1 Sb dzz 36 -0.228074 1 Sb dxz + 34 -0.206074 1 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 1.847664D-01 + MO Center= 4.9D-15, -1.1D-14, -2.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.510333 1 Sb dyz 36 -0.677980 1 Sb dxz + 35 -0.506345 1 Sb dxy 32 -0.482542 1 Sb dyz + 37 -0.294881 1 Sb dyy 30 0.216611 1 Sb dxz + 34 0.180802 1 Sb dxx 26 0.161597 1 Sb dyz + 29 0.161774 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 1.847664D-01 + MO Center= 1.9D-15, -8.8D-15, -4.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.912843 1 Sb dxx 39 -0.642050 1 Sb dzz + 38 -0.546885 1 Sb dyz 36 -0.445967 1 Sb dxz + 35 -0.356119 1 Sb dxy 28 -0.291648 1 Sb dxx + 37 -0.270793 1 Sb dyy 33 0.205131 1 Sb dzz + 32 0.174726 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 1.847664D-01 + MO Center= -1.8D-15, -7.7D-15, 5.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.461712 1 Sb dxy 36 -1.060047 1 Sb dxz + 29 -0.467008 1 Sb dxy 30 0.338679 1 Sb dxz + 23 0.156394 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 1.847664D-01 + MO Center= 4.7D-15, -1.2D-14, 1.7D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.195075 1 Sb dxz 35 0.853006 1 Sb dxy + 38 0.726667 1 Sb dyz 34 0.422618 1 Sb dxx + 30 -0.381819 1 Sb dxz 39 -0.314726 1 Sb dzz + 29 -0.272530 1 Sb dxy 32 -0.232166 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 6.925813D-01 + MO Center= -9.8D-15, 7.7D-15, 1.2D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.923304 1 Sb s 34 -2.625097 1 Sb dxx + 37 -2.625097 1 Sb dyy 39 -2.625097 1 Sb dzz + 28 -0.989889 1 Sb dxx 31 -0.989889 1 Sb dyy + 33 -0.989889 1 Sb dzz 5 0.634535 1 Sb s + 4 -0.403570 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.947362D+01 + MO Center= 1.6D-16, 1.4D-17, 7.2D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.829932 1 Sb dxx 27 -0.730243 1 Sb dzz + 24 0.696921 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.125459D+00 + MO Center= 2.2D-16, 1.6D-15, -3.0D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.214798 1 Sb s 3 0.694339 1 Sb s + 2 -0.266100 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.714788D+00 + MO Center= -4.7D-16, -6.4D-16, 7.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.937934 1 Sb py 15 -0.575780 1 Sb pz + 11 -0.554396 1 Sb py 13 0.409202 1 Sb px + 12 0.340333 1 Sb pz 10 -0.241872 1 Sb px + 8 -0.162198 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.714788D+00 + MO Center= -3.0D-16, 7.2D-16, -4.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.002412 1 Sb px 15 0.608078 1 Sb pz + 10 -0.592507 1 Sb px 12 -0.359424 1 Sb pz + 7 -0.173348 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.714788D+00 + MO Center= 3.4D-16, 4.9D-16, -6.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.823048 1 Sb pz 14 0.703468 1 Sb py + 12 -0.486488 1 Sb pz 13 -0.454329 1 Sb px + 11 -0.415807 1 Sb py 10 0.268545 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.336551D+00 + MO Center= 8.4D-17, -3.3D-16, 1.9D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.925021 1 Sb dxx 31 -0.918059 1 Sb dyy + 22 -0.339425 1 Sb dxx 25 0.336870 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.336551D+00 + MO Center= -1.5D-16, -4.0D-16, 6.2D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.055618 1 Sb dzz 31 -0.539484 1 Sb dyy + 28 -0.516134 1 Sb dxx 27 -0.387346 1 Sb dzz + 25 0.197957 1 Sb dyy 30 0.198452 1 Sb dxz + 22 0.189389 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.336551D+00 + MO Center= -4.4D-17, -2.6D-16, -4.4D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.821814 1 Sb dxy 23 -0.668492 1 Sb dxy + 30 0.270880 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.336551D+00 + MO Center= -2.8D-16, -1.6D-17, 1.5D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.816157 1 Sb dxz 24 -0.666416 1 Sb dxz + 29 -0.259165 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.336551D+00 + MO Center= 3.2D-17, -2.1D-16, -3.2D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.837320 1 Sb dyz 26 -0.674182 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-3.938714D-01 + MO Center= 5.9D-15, 4.0D-14, 1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.643221 1 Sb s 4 0.633668 1 Sb s + 5 0.519844 1 Sb s 3 0.230469 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.512425D-01 + MO Center= -2.7D-14, -1.9D-14, 8.2D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.688730 1 Sb py 14 -0.358724 1 Sb py + 20 -0.359733 1 Sb py 16 0.219561 1 Sb px + 18 -0.218731 1 Sb pz 11 0.161969 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-1.512425D-01 + MO Center= 1.1D-14, 1.7D-14, -7.5D-16, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.672735 1 Sb px 13 -0.350393 1 Sb px + 19 -0.351379 1 Sb px 17 -0.278285 1 Sb py + 18 -0.200960 1 Sb pz 10 0.158207 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.512425D-01 + MO Center= -1.9D-15, 1.7D-14, -3.3D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.694385 1 Sb pz 15 -0.361669 1 Sb pz + 21 -0.362687 1 Sb pz 16 0.263856 1 Sb px + 12 0.163299 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 6.211747D-02 + MO Center= -2.4D-14, 9.1D-14, 7.0D-15, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.838210 1 Sb s 5 -1.938924 1 Sb s + 34 -1.172791 1 Sb dxx 37 -1.172791 1 Sb dyy + 39 -1.172791 1 Sb dzz 28 -0.475383 1 Sb dxx + 31 -0.475383 1 Sb dyy 33 -0.475383 1 Sb dzz + 4 -0.440759 1 Sb s 3 -0.355278 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.479892D-01 + MO Center= -2.6D-15, -1.7D-15, -1.1D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.310407 1 Sb pz 18 1.283572 1 Sb pz + 15 -0.444263 1 Sb pz 12 0.192440 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.479892D-01 + MO Center= 1.8D-14, -1.1D-13, -4.8D-15, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.302477 1 Sb py 17 1.275805 1 Sb py + 14 -0.441575 1 Sb py 11 0.191275 1 Sb py + 19 -0.159138 1 Sb px 16 -0.155879 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.479892D-01 + MO Center= 1.3D-14, 5.3D-15, 7.7D-16, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.301308 1 Sb px 16 1.274660 1 Sb px + 13 -0.441179 1 Sb px 10 0.191104 1 Sb px + 20 0.157350 1 Sb py 17 0.154128 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.348905D-01 + MO Center= 2.7D-15, 1.0D-14, 5.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.027931 1 Sb dzz 34 -0.558743 1 Sb dxx + 37 -0.469188 1 Sb dyy 33 -0.317704 1 Sb dzz + 35 -0.190472 1 Sb dxy 38 0.186398 1 Sb dyz + 28 0.172691 1 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.348905D-01 + MO Center= 9.2D-15, -2.3D-14, 9.3D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.928163 1 Sb dyy 34 0.874195 1 Sb dxx + 31 0.286869 1 Sb dyy 28 -0.270189 1 Sb dxx + + Vector 34 Occ=0.000000D+00 E= 2.348905D-01 + MO Center= 6.0D-15, -5.4D-15, -6.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.352693 1 Sb dxz 35 0.989852 1 Sb dxy + 38 -0.619578 1 Sb dyz 30 -0.418079 1 Sb dxz + 29 -0.305935 1 Sb dxy 32 0.191494 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.348905D-01 + MO Center= -5.6D-15, -1.2D-14, -5.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.528032 1 Sb dyz 36 0.917289 1 Sb dxz + 32 -0.472271 1 Sb dyz 30 -0.283508 1 Sb dxz + 35 -0.264759 1 Sb dxy 26 0.157634 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 2.348905D-01 + MO Center= 1.3D-15, -1.4D-14, 5.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.475131 1 Sb dxy 36 -0.756985 1 Sb dxz + 38 0.713761 1 Sb dyz 29 -0.455921 1 Sb dxy + 30 0.233962 1 Sb dxz 32 -0.220603 1 Sb dyz + 23 0.152177 1 Sb dxy + + Vector 37 Occ=0.000000D+00 E= 7.329429D-01 + MO Center= -6.2D-15, 1.5D-16, 1.8D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.869287 1 Sb s 34 -2.610023 1 Sb dxx + 37 -2.610023 1 Sb dyy 39 -2.610023 1 Sb dzz + 28 -0.972185 1 Sb dxx 31 -0.972185 1 Sb dyy + 33 -0.972185 1 Sb dzz 5 0.634675 1 Sb s + 4 -0.380312 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 8 9 11 + overlap 1.000 1.000 0.723 0.794 0.879 1.000 0.953 0.992 0.951 0.657 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 10 14 15 16 18 17 19 21 + overlap 0.717 0.673 0.811 0.764 1.000 0.711 0.717 0.994 0.930 0.919 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 22 23 24 27 25 26 28 29 30 + overlap 0.794 0.786 0.715 0.998 0.948 0.974 0.963 0.998 0.989 0.913 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 33 34 32 36 35 37 38 39 + overlap 0.912 0.685 0.714 0.633 0.907 0.625 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7549 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.02E-4 3.04E-4 3.07E-4 5.12E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.3 1.3 1.3 1.3 1.3 1.3 0.21 0.0 0.0 0.0 +dft:xcrho 48 61 78 0.16 0.17 0.18 0.16 0.17 0.18 2.32E-3 0.0 0.0 0.0 +dft:tabcd 48 61 78 0.24 0.25 0.26 0.24 0.25 0.26 3.28E-3 0.0 0.0 0.0 +dft:ebf 48 61 78 5.60E-2 6.20E-2 6.70E-2 6.18E-2 6.37E-2 6.55E-2 8.40E-4 0.0 0.0 0.0 +dft:excf 48 61 78 0.16 0.17 0.17 0.16 0.17 0.17 2.22E-3 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.00E-3 2.00E-3 3.30E-3 3.30E-3 3.31E-3 2.54E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.27E-5 4.76E-5 5.13E-5 8.54E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 0.0 0.0 0.0 1.91E-3 1.91E-3 1.92E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.75E-3 5.00E-3 6.11E-3 6.11E-3 6.12E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.3 1.3 1.3 1.3 1.3 1.3 0.21 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.50E-3 6.00E-3 5.66E-3 5.76E-3 5.79E-3 6.37E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 5.25E-3 6.00E-3 7.18E-3 7.20E-3 7.21E-3 7.21E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.5 1.5 1.5 1.5 1.5 1.5 1.5 0.0 0.0 0.0 +dft:total 1 1 1 1.5 1.5 1.5 1.5 1.5 1.5 1.5 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.18D-04s + + + Task times cpu: 1.5s wall: 1.5s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F T 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F T T F 0.000000 1.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 T T F F F 1.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.000 + HCTH407 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 152.4 + Time prior to 1st pass: 152.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6318.9269699429 -6.32D+03 2.53D-02 1.59D+00 152.6 + 2.35D-02 1.59D+00 + d= 0,ls=0.0,diis 2 -6318.9555539161 -2.86D-02 1.02D-02 8.62D-03 152.8 + 1.29D-02 6.16D-03 + d= 0,ls=0.0,diis 3 -6318.9578070404 -2.25D-03 3.56D-03 3.16D-03 153.1 + 1.20D-02 4.07D-03 + d= 0,ls=0.0,diis 4 -6318.9604013123 -2.59D-03 8.10D-05 1.20D-06 153.3 + 4.05D-03 1.08D-04 + d= 0,ls=0.0,diis 5 -6318.9604657718 -6.45D-05 8.48D-06 1.39D-07 153.5 + 5.80D-04 6.73D-06 + Resetting Diis + d= 0,ls=0.0,diis 6 -6318.9604694552 -3.68D-06 2.90D-06 1.39D-09 153.7 + 2.83D-05 5.39D-08 + d= 0,ls=0.0,diis 7 -6318.9604694766 -2.14D-08 1.58D-06 1.50D-10 153.9 + 4.09D-06 1.85D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6318.960469476628 + One electron energy = -8694.570974014516 + Coulomb energy = 2545.547941469775 + Exchange-Corr. energy = -169.937436931887 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000050981 + + Total iterative time = 1.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.946764D+01 + MO Center= -3.0D-17, -1.4D-16, -4.2D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.218246 1 Sb dyz 23 0.846512 1 Sb dxy + 24 0.653893 1 Sb dxz 25 0.308907 1 Sb dyy + 27 -0.262612 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.132818D+00 + MO Center= -4.1D-16, -6.5D-16, -3.1D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.223078 1 Sb s 3 0.695492 1 Sb s + 2 -0.266170 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.723174D+00 + MO Center= -5.1D-16, -3.7D-16, -4.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.113812 1 Sb pz 12 -0.658659 1 Sb pz + 13 -0.260699 1 Sb px 14 -0.259538 1 Sb py + 9 -0.192715 1 Sb pz 10 0.154166 1 Sb px + 11 0.153479 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.723174D+00 + MO Center= -2.4D-16, 4.0D-16, -1.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.030438 1 Sb py 11 -0.609355 1 Sb py + 13 -0.549230 1 Sb px 10 0.324791 1 Sb px + 8 -0.178289 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.723174D+00 + MO Center= 3.1D-16, 2.0D-16, -2.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.003136 1 Sb px 10 -0.593211 1 Sb px + 14 0.496728 1 Sb py 15 0.350540 1 Sb pz + 11 -0.293743 1 Sb py 12 -0.207294 1 Sb pz + 7 -0.173565 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.350270D+00 + MO Center= -1.3D-16, -1.8D-15, 8.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.571190 1 Sb dyz 26 -0.577008 1 Sb dyz + 31 -0.444759 1 Sb dyy 30 0.399993 1 Sb dxz + 29 -0.375965 1 Sb dxy 33 0.305414 1 Sb dzz + 25 0.163334 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.350270D+00 + MO Center= -7.8D-17, -1.5D-17, 9.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.884344 1 Sb dyy 28 0.832858 1 Sb dxx + 32 -0.646969 1 Sb dyz 25 0.324769 1 Sb dyy + 22 -0.305861 1 Sb dxx 26 0.237594 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.350270D+00 + MO Center= 1.0D-16, -1.4D-16, 7.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.016667 1 Sb dzz 28 -0.636974 1 Sb dxx + 32 -0.427445 1 Sb dyz 31 -0.379693 1 Sb dyy + 27 -0.373364 1 Sb dzz 22 0.233924 1 Sb dxx + 29 0.163668 1 Sb dxy 26 0.156976 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.350270D+00 + MO Center= 2.3D-16, 4.7D-16, 1.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.787811 1 Sb dxy 23 -0.656560 1 Sb dxy + 32 0.314103 1 Sb dyz 30 0.249884 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.350270D+00 + MO Center= 5.2D-16, -1.4D-16, 1.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.771951 1 Sb dxz 24 -0.650736 1 Sb dxz + 32 -0.471610 1 Sb dyz 26 0.173195 1 Sb dyz + 29 -0.158674 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-4.709017D-01 + MO Center= -3.2D-15, -1.1D-14, -1.1D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.691074 1 Sb s 4 0.544687 1 Sb s + 6 0.337887 1 Sb s 3 0.243333 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.096435D-01 + MO Center= -4.7D-15, 8.8D-15, -2.4D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.857385 1 Sb pz 15 -0.419833 1 Sb pz + 17 0.342910 1 Sb py 21 -0.194606 1 Sb pz + 12 0.188826 1 Sb pz 14 -0.167911 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-2.096435D-01 + MO Center= -5.3D-15, -1.6D-15, -6.1D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.773424 1 Sb py 16 -0.382007 1 Sb px + 14 -0.378720 1 Sb py 18 -0.334221 1 Sb pz + 13 0.187056 1 Sb px 20 -0.175549 1 Sb py + 11 0.170335 1 Sb py 15 0.163657 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-2.096435D-01 + MO Center= 3.1D-15, -3.4D-15, -3.6D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.840694 1 Sb px 13 -0.411660 1 Sb px + 17 0.374227 1 Sb py 19 -0.190818 1 Sb px + 10 0.185150 1 Sb px 14 -0.183247 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 8.500123D-02 + MO Center= -9.8D-14, -4.1D-14, 3.4D-14, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.769661 1 Sb s 5 -1.912319 1 Sb s + 34 -1.128432 1 Sb dxx 37 -1.128432 1 Sb dyy + 39 -1.128432 1 Sb dzz 28 -0.456273 1 Sb dxx + 31 -0.456273 1 Sb dyy 33 -0.456273 1 Sb dzz + 4 -0.396982 1 Sb s 3 -0.340899 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.155759D-01 + MO Center= 1.8D-14, 1.3D-15, -9.7D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.313442 1 Sb pz 18 1.134097 1 Sb pz + 15 -0.376005 1 Sb pz 19 -0.330310 1 Sb px + 16 -0.285207 1 Sb px 12 0.162112 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.155759D-01 + MO Center= 1.5D-14, 3.9D-14, 1.2D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.010034 1 Sb py 17 0.872118 1 Sb py + 19 -0.873573 1 Sb px 16 -0.754290 1 Sb px + 14 -0.289147 1 Sb py 13 0.250082 1 Sb px + 21 -0.225830 1 Sb pz 18 -0.194994 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.155759D-01 + MO Center= 2.7D-14, 5.0D-14, 3.2D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.980848 1 Sb px 20 0.902255 1 Sb py + 16 0.846918 1 Sb px 17 0.779056 1 Sb py + 13 -0.280792 1 Sb px 14 -0.258293 1 Sb py + 21 0.241182 1 Sb pz 18 0.208250 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 1.807051D-01 + MO Center= 2.4D-15, 8.6D-15, 2.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.633205 1 Sb dyz 32 -0.521552 1 Sb dyz + 37 -0.369133 1 Sb dyy 35 0.341215 1 Sb dxy + 39 0.299417 1 Sb dzz 26 0.174715 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 1.807051D-01 + MO Center= 5.3D-16, -4.3D-14, 4.5D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.833711 1 Sb dzz 37 0.812602 1 Sb dyy + 38 0.704106 1 Sb dyz 33 0.266240 1 Sb dzz + 31 -0.259498 1 Sb dyy 32 -0.224851 1 Sb dyz + 35 -0.202744 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 1.807051D-01 + MO Center= 3.8D-14, -1.8D-14, -2.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.034923 1 Sb dxx 39 -0.524695 1 Sb dzz + 37 -0.510228 1 Sb dyy 28 -0.330495 1 Sb dxx + 33 0.167558 1 Sb dzz 36 0.164056 1 Sb dxz + 31 0.162938 1 Sb dyy + + Vector 35 Occ=0.000000D+00 E= 1.807051D-01 + MO Center= -3.6D-15, 4.3D-15, 2.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.522612 1 Sb dxy 36 0.888051 1 Sb dxz + 29 -0.486235 1 Sb dxy 30 -0.283593 1 Sb dxz + 38 -0.278921 1 Sb dyz 23 0.162884 1 Sb dxy + 37 0.160842 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 1.807051D-01 + MO Center= 1.0D-14, 9.4D-15, -1.4D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.554301 1 Sb dxz 35 -0.886415 1 Sb dxy + 30 -0.496355 1 Sb dxz 29 0.283070 1 Sb dxy + 24 0.166274 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 6.941738D-01 + MO Center= -1.5D-16, -5.9D-16, 6.8D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.960164 1 Sb s 34 -2.633203 1 Sb dxx + 37 -2.633203 1 Sb dyy 39 -2.633203 1 Sb dzz + 28 -0.990706 1 Sb dxx 31 -0.990706 1 Sb dyy + 33 -0.990706 1 Sb dzz 5 0.616814 1 Sb s + 4 -0.401512 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.946513D+01 + MO Center= 1.4D-16, -1.5D-16, 2.6D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.915419 1 Sb dzz 25 -0.527670 1 Sb dyy + 24 0.471611 1 Sb dxz 22 -0.387749 1 Sb dxx + 26 0.321841 1 Sb dyz 23 0.319265 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.128391D+00 + MO Center= -2.4D-16, -7.9D-16, -4.9D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.212169 1 Sb s 3 0.694524 1 Sb s + 2 -0.266069 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.718712D+00 + MO Center= -1.2D-16, -1.8D-16, 1.1D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.173541 1 Sb pz 12 -0.693750 1 Sb pz + 9 -0.202965 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.718712D+00 + MO Center= -5.7D-17, 3.2D-16, -3.7D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.083774 1 Sb py 11 -0.640684 1 Sb py + 13 0.450492 1 Sb px 10 -0.266313 1 Sb px + 8 -0.187440 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.718712D+00 + MO Center= -5.2D-16, -1.6D-16, -4.8D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.084313 1 Sb px 10 -0.641002 1 Sb px + 14 -0.450157 1 Sb py 11 0.266115 1 Sb py + 7 -0.187533 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.340040D+00 + MO Center= -2.9D-16, -8.9D-16, 7.9D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.032623 1 Sb dyy 33 -0.616553 1 Sb dzz + 28 -0.416070 1 Sb dxx 25 -0.379054 1 Sb dyy + 29 0.359967 1 Sb dxy 27 0.226323 1 Sb dzz + 30 -0.212826 1 Sb dxz 22 0.152731 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.340040D+00 + MO Center= -3.5D-16, 9.0D-17, -2.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.800928 1 Sb dxx 29 -0.786587 1 Sb dxy + 33 -0.749364 1 Sb dzz 30 -0.618262 1 Sb dxz + 22 -0.294004 1 Sb dxx 23 0.288740 1 Sb dxy + 27 0.275076 1 Sb dzz 24 0.226951 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.340040D+00 + MO Center= 5.4D-16, -1.5D-16, -1.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.589085 1 Sb dxy 23 -0.583319 1 Sb dxy + 28 0.513635 1 Sb dxx 32 -0.305247 1 Sb dyz + 33 -0.279712 1 Sb dzz 31 -0.233923 1 Sb dyy + 22 -0.188545 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.340040D+00 + MO Center= 4.0D-17, 3.2D-17, 1.8D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.821766 1 Sb dyz 26 -0.668732 1 Sb dyz + 29 0.248162 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.340040D+00 + MO Center= 6.9D-16, -5.3D-17, -2.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.727527 1 Sb dxz 24 -0.634139 1 Sb dxz + 33 -0.336309 1 Sb dzz 29 -0.281177 1 Sb dxy + 28 0.221081 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-3.820560D-01 + MO Center= -3.5D-15, -1.4D-14, -2.0D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.938317 1 Sb s 4 0.590885 1 Sb s + 5 0.509631 1 Sb s 3 0.221978 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.442153D-01 + MO Center= 6.4D-15, -2.0D-14, 4.0D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.573337 1 Sb py 20 -0.505075 1 Sb py + 14 -0.321905 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-1.442153D-01 + MO Center= 1.1D-15, -1.2D-14, -9.9D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.591021 1 Sb pz 21 -0.520653 1 Sb pz + 15 -0.331834 1 Sb pz 12 0.150709 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-1.442153D-01 + MO Center= -3.8D-15, -1.0D-14, 1.3D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.590867 1 Sb px 19 -0.520518 1 Sb px + 13 -0.331748 1 Sb px 10 0.150670 1 Sb px + + Vector 28 Occ=0.000000D+00 E=-6.013337D-03 + MO Center= 1.1D-14, -2.5D-14, -3.6D-16, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.271476 1 Sb s 5 -1.866096 1 Sb s + 34 -1.378078 1 Sb dxx 37 -1.378078 1 Sb dyy + 39 -1.378078 1 Sb dzz 28 -0.585386 1 Sb dxx + 31 -0.585386 1 Sb dyy 33 -0.585386 1 Sb dzz + 4 -0.547936 1 Sb s 3 -0.363398 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.032961D-01 + MO Center= 3.3D-16, -3.8D-16, 2.7D-15, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.334497 1 Sb pz 21 1.236574 1 Sb pz + 15 -0.476126 1 Sb pz 17 -0.248099 1 Sb py + 20 -0.229894 1 Sb py 12 0.207041 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.032961D-01 + MO Center= 2.4D-14, 3.7D-14, 8.0D-15, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.108339 1 Sb py 20 1.027012 1 Sb py + 16 0.745305 1 Sb px 19 0.690616 1 Sb px + 14 -0.395437 1 Sb py 13 -0.265912 1 Sb px + 18 0.261579 1 Sb pz 21 0.242385 1 Sb pz + 11 0.171953 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.032961D-01 + MO Center= -3.8D-14, 2.7D-14, 1.4D-15, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.134441 1 Sb px 19 1.051198 1 Sb px + 17 -0.749900 1 Sb py 20 -0.694874 1 Sb py + 13 -0.404750 1 Sb px 14 0.267552 1 Sb py + 10 0.176003 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.695467D-01 + MO Center= 6.2D-16, 8.1D-15, -4.0D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.028718 1 Sb dyy 39 -0.581398 1 Sb dzz + 34 -0.447319 1 Sb dxx 31 -0.316852 1 Sb dyy + 36 -0.202764 1 Sb dxz 33 0.179074 1 Sb dzz + + Vector 33 Occ=0.000000D+00 E= 2.695467D-01 + MO Center= -2.4D-15, 9.6D-16, -1.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.813707 1 Sb dxx 39 -0.795938 1 Sb dzz + 35 -0.676238 1 Sb dxy 36 0.460214 1 Sb dxz + 28 -0.250627 1 Sb dxx 33 0.245154 1 Sb dzz + 29 0.208286 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.695467D-01 + MO Center= 2.0D-15, 6.0D-15, -5.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.240585 1 Sb dxy 36 -0.996447 1 Sb dxz + 34 0.471902 1 Sb dxx 29 -0.382108 1 Sb dxy + 39 -0.334201 1 Sb dzz 30 0.306912 1 Sb dxz + 38 0.156735 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.695467D-01 + MO Center= 2.7D-15, 5.7D-15, 3.7D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.266779 1 Sb dyz 36 1.063511 1 Sb dxz + 35 0.705523 1 Sb dxy 32 -0.390176 1 Sb dyz + 30 -0.327568 1 Sb dxz 29 -0.217306 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.695467D-01 + MO Center= -4.2D-15, 6.8D-15, 5.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.270550 1 Sb dyz 36 -0.941455 1 Sb dxz + 35 -0.870153 1 Sb dxy 32 -0.391338 1 Sb dyz + 30 0.289974 1 Sb dxz 29 0.268013 1 Sb dxy + + Vector 37 Occ=0.000000D+00 E= 7.367245D-01 + MO Center= 5.8D-15, -7.8D-15, -1.9D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.469943 1 Sb s 34 -2.515353 1 Sb dxx + 37 -2.515353 1 Sb dyy 39 -2.515353 1 Sb dzz + 28 -0.944389 1 Sb dxx 31 -0.944389 1 Sb dyy + 33 -0.944389 1 Sb dzz 5 0.771871 1 Sb s + 4 -0.382082 1 Sb s + alpha - beta orbital overlaps ----------------------------- @@ -71539,44 +70010,10825 @@ set dft:direct F alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 5 4 3 6 7 9 8 11 - overlap 1.000 1.000 0.985 0.992 0.988 1.000 0.954 0.975 0.976 0.924 + overlap 1.000 1.000 0.807 0.968 0.779 1.000 0.981 0.949 0.931 0.777 alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 12 13 14 15 17 16 18 20 19 - overlap 0.911 0.962 0.881 0.880 1.000 0.971 0.999 0.971 0.776 0.710 + beta 10 13 14 12 15 16 18 17 22 19 + overlap 0.758 0.825 0.852 0.977 1.000 0.942 0.768 0.710 0.819 0.753 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 30 31 - overlap 0.923 0.978 0.978 1.000 0.976 0.780 0.760 1.000 0.927 0.709 + beta 20 21 23 24 26 25 27 28 29 31 + overlap 0.747 0.856 0.911 0.996 0.959 0.942 0.950 0.992 0.938 0.913 alpha 31 32 33 34 35 36 37 38 39 - beta 29 33 32 34 36 35 37 38 39 - overlap 0.721 0.817 0.760 0.933 0.998 0.998 1.000 1.000 1.000 + beta 30 35 32 33 36 34 37 38 39 + overlap 0.943 0.715 0.761 0.797 0.767 0.857 0.995 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7591 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 0.0 2.50E-4 9.99E-4 3.61E-4 3.62E-4 3.64E-4 5.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 7 7 7 1.4 1.5 1.5 1.5 1.5 1.5 0.21 0.0 0.0 0.0 +dft:xcrho 70 73 77 0.19 0.20 0.21 0.20 0.20 0.21 2.74E-3 0.0 0.0 0.0 +dft:tabcd 70 73 77 0.27 0.28 0.30 0.28 0.29 0.30 3.94E-3 0.0 0.0 0.0 +dft:ebf 70 73 77 6.70E-2 7.42E-2 7.90E-2 7.25E-2 7.46E-2 7.83E-2 1.02E-3 0.0 0.0 0.0 +dft:excf 70 73 77 0.18 0.19 0.21 0.19 0.20 0.21 2.67E-3 0.0 0.0 0.0 +dft:diag 15 15 15 7.00E-3 7.00E-3 7.00E-3 3.83E-3 3.83E-3 3.83E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 5.65E-5 6.03E-5 6.56E-5 9.37E-6 0.0 0.0 0.0 +dft:bld12 14 14 14 2.00E-3 3.50E-3 4.00E-3 3.51E-3 3.51E-3 3.52E-3 2.51E-4 0.0 0.0 0.0 +dft:diis 7 7 7 8.00E-3 9.25E-3 1.00E-2 8.72E-3 8.72E-3 8.72E-3 1.25E-3 0.0 0.0 0.0 +dft:fockb 7 7 7 1.4 1.5 1.5 1.5 1.5 1.5 0.21 0.0 0.0 0.0 +dft:dgemm 106 106 106 4.00E-3 5.50E-3 6.00E-3 7.87E-3 7.99E-3 8.03E-3 7.58E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 7.00E-3 9.00E-3 8.22E-3 8.24E-3 8.24E-3 8.24E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.7 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 +dft:total 1 1 1 1.7 1.7 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.66D+02 + with a timing overhead of 2.33D-04s + + + Task times cpu: 1.7s wall: 1.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F T 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F T T F 0.000000 1.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 T T F F F 1.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.000 + HCTH407+ Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 154.1 + Time prior to 1st pass: 154.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6318.9657690413 -6.32D+03 2.54D-02 1.53D+00 154.3 + 2.82D-02 1.54D+00 + d= 0,ls=0.0,diis 2 -6318.9957363865 -3.00D-02 1.02D-02 8.41D-03 154.6 + 1.01D-02 5.83D-03 + d= 0,ls=0.0,diis 3 -6318.9980174013 -2.28D-03 3.60D-03 2.95D-03 154.8 + 9.55D-03 3.47D-03 + d= 0,ls=0.0,diis 4 -6319.0001560021 -2.14D-03 9.21D-05 2.45D-06 155.0 + 4.70D-03 1.53D-04 + d= 0,ls=0.0,diis 5 -6319.0002399418 -8.39D-05 8.38D-06 1.73D-07 155.2 + 9.68D-04 1.30D-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -6319.0002472782 -7.34D-06 3.21D-06 1.86D-09 155.4 + 1.19D-05 2.67D-09 + d= 0,ls=0.0,diis 7 -6319.0002472796 -1.38D-09 7.47D-07 2.65D-11 155.6 + 2.22D-06 1.54D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6319.000247279618 + One electron energy = -8694.445221084761 + Coulomb energy = 2545.422150989089 + Exchange-Corr. energy = -169.977177183946 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000050848 + + Total iterative time = 1.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.946837D+01 + MO Center= -3.2D-16, 4.1D-16, 2.7D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.911839 1 Sb dzz 25 -0.529646 1 Sb dyy + 23 0.414023 1 Sb dxy 26 0.391388 1 Sb dyz + 22 -0.382193 1 Sb dxx 24 0.347485 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.134818D+00 + MO Center= 8.2D-16, 6.2D-16, 2.2D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.220526 1 Sb s 3 0.694971 1 Sb s + 2 -0.266164 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.724958D+00 + MO Center= 3.7D-16, 4.3D-16, -7.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.106331 1 Sb pz 12 -0.654161 1 Sb pz + 14 -0.388829 1 Sb py 11 0.229911 1 Sb py + 9 -0.191389 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.724958D+00 + MO Center= -9.6D-16, -8.3D-16, 4.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.915107 1 Sb px 14 0.700681 1 Sb py + 10 -0.541093 1 Sb px 11 -0.414305 1 Sb py + 15 0.218820 1 Sb pz 7 -0.158308 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.724958D+00 + MO Center= 1.1D-15, -4.6D-16, 6.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.856805 1 Sb py 13 -0.733304 1 Sb px + 11 -0.506619 1 Sb py 10 0.433595 1 Sb px + 15 0.323120 1 Sb pz 12 -0.191057 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.351191D+00 + MO Center= -2.9D-16, 7.4D-17, -8.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.050787 1 Sb dzz 28 -0.656318 1 Sb dxx + 31 -0.394469 1 Sb dyy 27 -0.385851 1 Sb dzz + 22 0.241001 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.351191D+00 + MO Center= 1.4D-17, -2.0D-16, -1.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.263432 1 Sb dxz 29 1.179320 1 Sb dxy + 32 -0.588548 1 Sb dyz 24 -0.463935 1 Sb dxz + 23 -0.433049 1 Sb dxy 26 0.216116 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.351191D+00 + MO Center= -2.5D-16, 2.0D-16, -2.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.298063 1 Sb dxy 30 -1.110102 1 Sb dxz + 23 -0.476651 1 Sb dxy 24 0.407632 1 Sb dxz + 31 0.347363 1 Sb dyy 28 -0.338642 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.351191D+00 + MO Center= -1.7D-16, 2.8D-17, -7.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.741657 1 Sb dyz 26 -0.639540 1 Sb dyz + 29 0.428556 1 Sb dxy 30 0.415926 1 Sb dxz + 23 -0.157367 1 Sb dxy 24 -0.152729 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.351191D+00 + MO Center= -2.7D-16, 7.5D-16, 4.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.916303 1 Sb dyy 28 -0.755128 1 Sb dxx + 30 0.617217 1 Sb dxz 29 -0.363134 1 Sb dxy + 25 -0.336468 1 Sb dyy 22 0.277284 1 Sb dxx + 24 -0.226643 1 Sb dxz 33 -0.161175 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.679697D-01 + MO Center= 9.7D-15, -4.0D-15, 2.5D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.692835 1 Sb s 4 0.543022 1 Sb s + 6 0.330185 1 Sb s 3 0.243229 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.068138D-01 + MO Center= 7.3D-15, 9.8D-15, -9.9D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.701457 1 Sb py 18 -0.506814 1 Sb pz + 14 -0.343266 1 Sb py 16 0.327634 1 Sb px + 15 0.248015 1 Sb pz 13 -0.160332 1 Sb px + 20 -0.158970 1 Sb py 11 0.154351 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-2.068138D-01 + MO Center= 2.8D-16, -8.3D-15, -4.9D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.770265 1 Sb pz 17 0.496294 1 Sb py + 15 -0.376938 1 Sb pz 14 -0.242867 1 Sb py + 21 -0.174563 1 Sb pz 12 0.169491 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-2.068138D-01 + MO Center= -4.9D-15, -6.6D-16, 8.9D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.855729 1 Sb px 13 -0.418760 1 Sb px + 17 -0.343361 1 Sb py 19 -0.193932 1 Sb px + 10 0.188297 1 Sb px 14 0.168028 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 8.869929D-02 + MO Center= 1.5D-13, 2.3D-13, 5.0D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.800357 1 Sb s 5 -1.904860 1 Sb s + 34 -1.142361 1 Sb dxx 37 -1.142361 1 Sb dyy + 39 -1.142361 1 Sb dzz 28 -0.465769 1 Sb dxx + 31 -0.465769 1 Sb dyy 33 -0.465769 1 Sb dzz + 4 -0.407039 1 Sb s 3 -0.341270 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.150111D-01 + MO Center= 1.4D-14, 5.1D-14, -4.5D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.349150 1 Sb pz 18 1.164709 1 Sb pz + 15 -0.385961 1 Sb pz 12 0.166366 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.150111D-01 + MO Center= -8.1D-14, 2.8D-14, 6.7D-15, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.298179 1 Sb px 16 1.120706 1 Sb px + 20 -0.384787 1 Sb py 13 -0.371379 1 Sb px + 17 -0.332183 1 Sb py 10 0.160080 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.150111D-01 + MO Center= -8.7D-14, -2.8D-13, -1.3D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.294695 1 Sb py 17 1.117698 1 Sb py + 19 0.380855 1 Sb px 14 -0.370383 1 Sb py + 16 0.328789 1 Sb px 11 0.159651 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.833564D-01 + MO Center= 2.4D-15, 4.9D-15, -4.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.026531 1 Sb dyy 39 -0.656465 1 Sb dzz + 34 -0.370066 1 Sb dxx 31 -0.327173 1 Sb dyy + 33 0.209227 1 Sb dzz + + Vector 33 Occ=0.000000D+00 E= 1.833564D-01 + MO Center= -2.7D-14, -1.4D-14, -1.4D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.871921 1 Sb dxx 38 -0.717244 1 Sb dyz + 39 -0.691081 1 Sb dzz 35 0.454856 1 Sb dxy + 28 -0.277896 1 Sb dxx 32 0.228598 1 Sb dyz + 33 0.220260 1 Sb dzz 37 -0.180840 1 Sb dyy + + Vector 34 Occ=0.000000D+00 E= 1.833564D-01 + MO Center= 1.4D-14, -1.3D-15, -1.7D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.650968 1 Sb dxz 38 -0.636014 1 Sb dyz + 30 -0.526192 1 Sb dxz 35 -0.285559 1 Sb dxy + 32 0.202709 1 Sb dyz 24 0.176220 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 1.833564D-01 + MO Center= 7.7D-15, -9.4D-19, -1.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.108764 1 Sb dxy 38 -1.110735 1 Sb dyz + 34 -0.421371 1 Sb dxx 39 0.401704 1 Sb dzz + 29 -0.353382 1 Sb dxy 32 0.354010 1 Sb dyz + 36 -0.347620 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 1.833564D-01 + MO Center= -8.6D-15, -1.2D-15, -5.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.320629 1 Sb dxy 38 1.044740 1 Sb dyz + 36 0.644765 1 Sb dxz 29 -0.420907 1 Sb dxy + 32 -0.332977 1 Sb dyz 30 -0.205498 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 6.944122D-01 + MO Center= -1.4D-15, -1.0D-14, -4.4D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.940582 1 Sb s 34 -2.629262 1 Sb dxx + 37 -2.629262 1 Sb dyy 39 -2.629262 1 Sb dzz + 28 -0.992206 1 Sb dxx 31 -0.992206 1 Sb dyy + 33 -0.992206 1 Sb dzz 5 0.629271 1 Sb s + 4 -0.405644 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.946585D+01 + MO Center= -1.3D-16, 8.9D-17, 6.0D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.963314 1 Sb dzz 25 -0.484061 1 Sb dyy + 22 -0.479254 1 Sb dxx 26 -0.294355 1 Sb dyz + 24 0.245854 1 Sb dxz 23 0.174760 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.130909D+00 + MO Center= 8.6D-16, -8.9D-18, 1.6D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.208593 1 Sb s 3 0.693919 1 Sb s + 2 -0.266030 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.721108D+00 + MO Center= 4.1D-16, -5.2D-16, -3.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.918612 1 Sb pz 14 0.722555 1 Sb py + 12 -0.542983 1 Sb pz 11 -0.427096 1 Sb py + 9 -0.158848 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.721108D+00 + MO Center= -4.2D-16, 6.3D-16, 1.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.723068 1 Sb px 14 -0.681339 1 Sb py + 15 0.626108 1 Sb pz 10 -0.427399 1 Sb px + 11 0.402733 1 Sb py 12 -0.370087 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.721108D+00 + MO Center= 3.6D-16, -4.1D-16, 7.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.918209 1 Sb px 14 0.626700 1 Sb py + 10 -0.542745 1 Sb px 15 -0.378420 1 Sb pz + 11 -0.370436 1 Sb py 12 0.223681 1 Sb pz + 7 -0.158778 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.341550D+00 + MO Center= -1.1D-15, -1.4D-16, 2.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.001409 1 Sb dyy 28 -0.693825 1 Sb dxx + 30 0.392391 1 Sb dxz 25 -0.367549 1 Sb dyy + 33 -0.307583 1 Sb dzz 29 -0.305164 1 Sb dxy + 22 0.254656 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.341550D+00 + MO Center= -8.7D-16, -5.3D-16, -2.2D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.747481 1 Sb dxz 24 -0.641382 1 Sb dxz + 29 0.435242 1 Sb dxy 28 0.214864 1 Sb dxx + 32 -0.161174 1 Sb dyz 23 -0.159748 1 Sb dxy + 31 -0.154445 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.341550D+00 + MO Center= -7.5D-16, 9.0D-16, -1.8D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.374863 1 Sb dxy 28 -0.608368 1 Sb dxx + 33 0.608729 1 Sb dzz 23 -0.504619 1 Sb dxy + 22 0.223291 1 Sb dxx 27 -0.223423 1 Sb dzz + 30 -0.163249 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.341550D+00 + MO Center= 2.3D-16, 5.8D-16, -7.8D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.114861 1 Sb dxy 33 -0.808172 1 Sb dzz + 28 0.473298 1 Sb dxx 23 -0.409190 1 Sb dxy + 30 -0.368297 1 Sb dxz 31 0.334874 1 Sb dyy + 27 0.296625 1 Sb dzz 32 0.243512 1 Sb dyz + 22 -0.173716 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.341550D+00 + MO Center= -1.1D-16, -1.2D-16, -5.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.816932 1 Sb dyz 26 -0.666873 1 Sb dyz + 30 0.215612 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-3.788724D-01 + MO Center= -3.3D-15, -3.5D-14, -3.2D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.005001 1 Sb s 4 0.599301 1 Sb s + 5 0.465138 1 Sb s 3 0.216517 1 Sb s + 34 -0.150507 1 Sb dxx 37 -0.150507 1 Sb dyy + 39 -0.150507 1 Sb dzz + + Vector 25 Occ=0.000000D+00 E=-1.469276D-01 + MO Center= 5.3D-14, -5.4D-14, -1.4D-13, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.486777 1 Sb pz 21 -0.468297 1 Sb pz + 15 -0.277584 1 Sb pz 16 -0.271510 1 Sb px + 19 0.261203 1 Sb px 17 0.170407 1 Sb py + 20 -0.163938 1 Sb py 13 0.154829 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-1.469276D-01 + MO Center= -6.0D-15, -2.3D-14, -2.3D-14, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.515934 1 Sb py 20 -0.496348 1 Sb py + 14 -0.294211 1 Sb py 18 -0.245188 1 Sb pz + 21 0.235880 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-1.469276D-01 + MO Center= -1.3D-13, -6.4D-14, -7.9D-14, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.502581 1 Sb px 19 -0.483501 1 Sb px + 13 -0.286597 1 Sb px 17 0.210906 1 Sb py + 18 0.206493 1 Sb pz 20 -0.202899 1 Sb py + 21 -0.198654 1 Sb pz + + Vector 28 Occ=0.000000D+00 E=-1.204035D-02 + MO Center= 2.8D-14, 3.3D-14, 8.2D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.227513 1 Sb s 5 -1.882342 1 Sb s + 34 -1.362818 1 Sb dxx 37 -1.362818 1 Sb dyy + 39 -1.362818 1 Sb dzz 28 -0.576225 1 Sb dxx + 31 -0.576225 1 Sb dyy 33 -0.576225 1 Sb dzz + 4 -0.548019 1 Sb s 3 -0.366733 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.079560D-01 + MO Center= 5.1D-14, -1.3D-15, 1.3D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.283535 1 Sb pz 21 1.169570 1 Sb pz + 16 0.485815 1 Sb px 15 -0.459979 1 Sb pz + 19 0.442679 1 Sb px 12 0.200090 1 Sb pz + 13 -0.174101 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.079560D-01 + MO Center= -2.8D-15, -4.5D-17, 2.6D-15, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.281919 1 Sb px 19 1.168098 1 Sb px + 18 -0.484522 1 Sb pz 13 -0.459400 1 Sb px + 21 -0.441501 1 Sb pz 10 0.199839 1 Sb px + 15 0.173638 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.079560D-01 + MO Center= -5.2D-15, 1.1D-13, 3.5D-15, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.370379 1 Sb py 20 1.248703 1 Sb py + 14 -0.491101 1 Sb py 11 0.213629 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.652856D-01 + MO Center= 9.5D-15, 1.9D-14, 2.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.967163 1 Sb dyy 39 -0.751413 1 Sb dzz + 36 -0.318738 1 Sb dxz 31 -0.296779 1 Sb dyy + 38 -0.261446 1 Sb dyz 33 0.230575 1 Sb dzz + 34 -0.215750 1 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.652856D-01 + MO Center= 2.6D-15, -1.7D-15, 9.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.715649 1 Sb dxz 30 -0.526456 1 Sb dxz + 35 -0.335957 1 Sb dxy 34 -0.220428 1 Sb dxx + 37 0.220474 1 Sb dyy 24 0.175638 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.652856D-01 + MO Center= 1.5D-14, -1.1D-15, 2.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.988664 1 Sb dxx 39 -0.717735 1 Sb dzz + 28 -0.303377 1 Sb dxx 36 0.298380 1 Sb dxz + 37 -0.270929 1 Sb dyy 33 0.220241 1 Sb dzz + 35 -0.168272 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.652856D-01 + MO Center= 1.5D-14, 2.0D-14, 1.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.571265 1 Sb dxy 38 0.806753 1 Sb dyz + 29 -0.482151 1 Sb dxy 36 0.336964 1 Sb dxz + 32 -0.247556 1 Sb dyz 23 0.160856 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.652856D-01 + MO Center= -1.1D-14, 1.5D-14, 1.9D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.586701 1 Sb dyz 35 -0.808107 1 Sb dxy + 32 -0.486887 1 Sb dyz 29 0.247972 1 Sb dxy + 26 0.162437 1 Sb dyz 37 0.150312 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.337641D-01 + MO Center= -1.1D-14, -1.3D-14, -2.7D-14, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.499299 1 Sb s 34 -2.523647 1 Sb dxx + 37 -2.523647 1 Sb dyy 39 -2.523647 1 Sb dzz + 28 -0.951938 1 Sb dxx 31 -0.951938 1 Sb dyy + 33 -0.951938 1 Sb dzz 5 0.769930 1 Sb s + 4 -0.390980 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 9 8 12 + overlap 1.000 1.000 0.700 0.732 0.808 1.000 0.845 0.887 0.898 0.836 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 13 11 14 15 17 18 16 22 20 + overlap 0.769 0.681 0.720 0.904 1.000 0.713 0.869 0.726 0.778 0.854 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 23 19 24 26 25 27 28 29 30 + overlap 0.698 0.951 0.982 0.994 0.801 0.759 0.668 0.991 0.883 0.840 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 34 33 36 35 37 38 39 + overlap 0.910 0.969 0.814 0.932 0.774 0.965 0.996 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7625 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 7 7 7 0.0 0.0 0.0 3.56E-4 3.57E-4 3.58E-4 5.12E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 7 7 7 1.4 1.5 1.5 1.5 1.5 1.5 0.22 0.0 0.0 0.0 +dft:xcrho 63 73 77 0.19 0.20 0.21 0.20 0.21 0.23 2.98E-3 0.0 0.0 0.0 +dft:tabcd 62 73 77 0.27 0.28 0.30 0.28 0.29 0.31 3.99E-3 0.0 0.0 0.0 +dft:ebf 63 73 77 7.00E-2 7.30E-2 8.10E-2 7.19E-2 7.40E-2 7.85E-2 1.02E-3 0.0 0.0 0.0 +dft:excf 62 73 77 0.18 0.19 0.21 0.19 0.20 0.21 2.67E-3 0.0 0.0 0.0 +dft:diag 15 15 15 3.00E-3 3.75E-3 4.00E-3 3.83E-3 3.83E-3 3.84E-3 2.56E-4 0.0 0.0 0.0 +dft:vcoul 7 7 7 0.0 0.0 0.0 5.48E-5 5.69E-5 5.89E-5 8.41E-6 0.0 0.0 0.0 +dft:bld12 14 14 14 0.0 0.0 0.0 2.23E-3 2.24E-3 2.24E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 7 7 7 5.00E-3 6.25E-3 7.00E-3 7.40E-3 7.41E-3 7.41E-3 1.06E-3 0.0 0.0 0.0 +dft:fockb 7 7 7 1.4 1.5 1.5 1.5 1.5 1.5 0.22 0.0 0.0 0.0 +dft:dgemm 106 106 106 7.00E-3 7.75E-3 8.00E-3 6.60E-3 6.75E-3 6.81E-3 6.43E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.25E-3 7.00E-3 7.25E-3 7.26E-3 7.27E-3 7.27E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.7 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 +dft:total 1 1 1 1.7 1.7 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.66D+02 + with a timing overhead of 2.33D-04s + + + Task times cpu: 1.7s wall: 1.8s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F T 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F T T F 0.000000 1.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 T T F F F 1.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.000 + HCTHP1/4 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 155.9 + Time prior to 1st pass: 155.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.6501509076 -6.32D+03 2.36D-02 2.10D+00 156.1 + 1.21D-02 2.09D+00 + d= 0,ls=0.0,diis 2 -6315.6747985513 -2.46D-02 1.02D-02 7.61D-03 156.3 + 6.84D-03 5.19D-03 + d= 0,ls=0.0,diis 3 -6315.6782113627 -3.41D-03 3.52D-03 2.90D-03 156.5 + 2.34D-03 2.27D-03 + d= 0,ls=0.0,diis 4 -6315.6797901656 -1.58D-03 1.47D-04 2.01D-06 156.7 + 5.47D-05 1.00D-06 + d= 0,ls=0.0,diis 5 -6315.6797917739 -1.61D-06 7.34D-06 1.06D-08 156.9 + 1.50D-05 1.24D-08 + d= 0,ls=0.0,diis 6 -6315.6797917858 -1.20D-08 8.76D-07 5.99D-11 157.2 + 3.72D-07 1.43D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.679791785827 + One electron energy = -8693.803443942819 + Coulomb energy = 2544.735895039634 + Exchange-Corr. energy = -166.612242882641 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000056233 + + Total iterative time = 1.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.937961D+01 + MO Center= -2.2D-16, 1.1D-16, 2.0D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.951426 1 Sb dzz 25 -0.690962 1 Sb dyy + 22 -0.260465 1 Sb dxx 23 -0.232179 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.122566D+00 + MO Center= -1.9D-16, -1.4D-15, -6.6D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.204872 1 Sb s 3 0.698962 1 Sb s + 2 -0.265565 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.715013D+00 + MO Center= -3.2D-16, -3.9D-17, 4.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.755118 1 Sb py 15 0.728272 1 Sb pz + 13 -0.521202 1 Sb px 11 -0.447643 1 Sb py + 12 -0.431728 1 Sb pz 10 0.308975 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-3.715013D+00 + MO Center= 1.1D-15, -2.0D-16, -1.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.022388 1 Sb px 10 -0.606084 1 Sb px + 14 0.547898 1 Sb py 11 -0.324800 1 Sb py + 7 -0.177644 1 Sb px 15 0.163597 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.715013D+00 + MO Center= -1.4D-16, 5.1D-17, 3.0D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.902824 1 Sb pz 14 -0.708406 1 Sb py + 12 -0.535204 1 Sb pz 11 0.419951 1 Sb py + 13 0.235170 1 Sb px 9 -0.156869 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.351228D+00 + MO Center= -4.0D-16, 2.9D-16, -6.1D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.924161 1 Sb dxx 31 -0.913403 1 Sb dyy + 22 -0.340647 1 Sb dxx 25 0.336681 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.351228D+00 + MO Center= 7.6D-18, -3.2D-16, -8.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.054915 1 Sb dzz 31 -0.538432 1 Sb dyy + 28 -0.516483 1 Sb dxx 27 -0.388843 1 Sb dzz + 25 0.198466 1 Sb dyy 22 0.190376 1 Sb dxx + 32 -0.175014 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.351228D+00 + MO Center= -1.1D-16, 5.7D-17, 1.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.718821 1 Sb dxz 24 -0.633559 1 Sb dxz + 29 0.461580 1 Sb dxy 32 -0.458618 1 Sb dyz + 23 -0.170139 1 Sb dxy 26 0.169047 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.351228D+00 + MO Center= 1.8D-16, -1.6D-17, -1.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.725220 1 Sb dxy 23 -0.635918 1 Sb dxy + 30 -0.548359 1 Sb dxz 32 -0.316943 1 Sb dyz + 24 0.202126 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.351228D+00 + MO Center= 1.5D-16, 5.5D-16, 3.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.743390 1 Sb dyz 26 -0.642615 1 Sb dyz + 29 0.424593 1 Sb dxy 30 0.349292 1 Sb dxz + 23 -0.156505 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-4.975040D-01 + MO Center= 7.4D-15, -3.6D-14, -1.1D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.692922 1 Sb s 4 0.524277 1 Sb s + 6 0.352907 1 Sb s 3 0.243382 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.375395D-01 + MO Center= -1.4D-14, -5.4D-15, -3.4D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.827107 1 Sb px 13 -0.408498 1 Sb px + 17 -0.393288 1 Sb py 19 -0.199278 1 Sb px + 14 0.194240 1 Sb py 10 0.184400 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-2.375395D-01 + MO Center= 2.3D-15, -1.2D-14, -2.3D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.864509 1 Sb pz 15 -0.426971 1 Sb pz + 17 -0.273676 1 Sb py 21 -0.208289 1 Sb pz + 12 0.192739 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-2.375395D-01 + MO Center= 4.0D-15, 3.2D-14, -1.8D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.780519 1 Sb py 14 -0.385489 1 Sb py + 16 0.371711 1 Sb px 18 0.302332 1 Sb pz + 20 -0.188053 1 Sb py 13 -0.183584 1 Sb px + 11 0.174013 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 5.024306D-02 + MO Center= -8.7D-13, 1.2D-13, -2.1D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.844312 1 Sb s 5 -1.908107 1 Sb s + 34 -1.162074 1 Sb dxx 37 -1.162074 1 Sb dyy + 39 -1.162074 1 Sb dzz 28 -0.467571 1 Sb dxx + 31 -0.467571 1 Sb dyy 33 -0.467571 1 Sb dzz + 4 -0.402440 1 Sb s 3 -0.343012 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 8.530753D-02 + MO Center= 7.9D-13, -3.1D-13, 5.5D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.236435 1 Sb px 16 1.075595 1 Sb px + 20 -0.542709 1 Sb py 17 -0.472111 1 Sb py + 13 -0.359236 1 Sb px 14 0.157680 1 Sb py + 10 0.155452 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 8.530753D-02 + MO Center= -5.6D-15, 2.2D-14, 1.5D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.345325 1 Sb pz 18 1.170320 1 Sb pz + 15 -0.390873 1 Sb pz 12 0.169142 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 8.530753D-02 + MO Center= 9.2D-14, 2.1D-13, -1.9D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.231285 1 Sb py 17 1.071114 1 Sb py + 19 0.547940 1 Sb px 16 0.476662 1 Sb px + 14 -0.357740 1 Sb py 13 -0.159199 1 Sb px + 11 0.154804 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.533110D-01 + MO Center= -1.4D-14, -3.1D-14, 2.7D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.009153 1 Sb dyy 39 -0.731737 1 Sb dzz + 31 -0.327033 1 Sb dyy 34 -0.277417 1 Sb dxx + 33 0.237131 1 Sb dzz + + Vector 33 Occ=0.000000D+00 E= 1.533110D-01 + MO Center= 3.9D-17, -2.8D-15, 2.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.003505 1 Sb dxx 39 -0.741254 1 Sb dzz + 28 -0.325202 1 Sb dxx 37 -0.262251 1 Sb dyy + 33 0.240216 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 1.533110D-01 + MO Center= -3.7D-16, 6.7D-15, 4.0D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.104951 1 Sb dxy 36 -1.084485 1 Sb dxz + 38 -0.924271 1 Sb dyz 29 -0.358078 1 Sb dxy + 30 0.351445 1 Sb dxz 32 0.299525 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 1.533110D-01 + MO Center= 3.7D-15, 9.3D-15, 4.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.422092 1 Sb dxy 38 0.839378 1 Sb dyz + 36 0.730727 1 Sb dxz 29 -0.460852 1 Sb dxy + 32 -0.272014 1 Sb dyz 30 -0.236804 1 Sb dxz + 23 0.155092 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 1.533110D-01 + MO Center= -6.5D-15, 6.6D-15, 3.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -1.303494 1 Sb dyz 36 1.243278 1 Sb dxz + 32 0.422419 1 Sb dyz 30 -0.402905 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 6.640439D-01 + MO Center= 1.5D-14, -5.7D-15, 3.2D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.907059 1 Sb s 34 -2.623475 1 Sb dxx + 37 -2.623475 1 Sb dyy 39 -2.623475 1 Sb dzz + 28 -0.998873 1 Sb dxx 31 -0.998873 1 Sb dyy + 33 -0.998873 1 Sb dzz 5 0.654705 1 Sb s + 4 -0.418686 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.937718D+01 + MO Center= -8.3D-17, 3.6D-16, 7.6D-18, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.939215 1 Sb dzz 25 -0.710461 1 Sb dyy + 24 0.258954 1 Sb dxz 22 -0.228754 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-5.117740D+00 + MO Center= -4.7D-19, -1.6D-15, -6.1D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.195577 1 Sb s 3 0.698232 1 Sb s + 2 -0.265519 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.709838D+00 + MO Center= -1.6D-16, -5.9D-16, -9.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.804195 1 Sb py 13 0.738228 1 Sb px + 11 0.476560 1 Sb py 10 -0.437469 1 Sb px + 15 0.428672 1 Sb pz 12 -0.254028 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.709838D+00 + MO Center= 4.7D-16, 3.1D-16, 5.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.799536 1 Sb pz 14 0.771287 1 Sb py + 12 -0.473800 1 Sb pz 11 -0.457060 1 Sb py + 13 0.375936 1 Sb px 10 -0.222777 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.709838D+00 + MO Center= 1.7D-16, -5.3D-16, 1.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.830157 1 Sb px 15 -0.743271 1 Sb pz + 10 -0.491946 1 Sb px 12 0.440458 1 Sb pz + 14 0.365864 1 Sb py 11 -0.216808 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.339334D+00 + MO Center= 3.6D-16, 1.4D-15, 1.4D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.060295 1 Sb dyy 28 -0.543374 1 Sb dxx + 33 -0.516921 1 Sb dzz 25 -0.390644 1 Sb dyy + 22 0.200195 1 Sb dxx 27 0.190449 1 Sb dzz + 30 0.157497 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.339334D+00 + MO Center= -6.1D-16, 5.7D-17, 2.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.923969 1 Sb dzz 28 0.907122 1 Sb dxx + 27 0.340418 1 Sb dzz 22 -0.334211 1 Sb dxx + 29 -0.163631 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.339334D+00 + MO Center= -3.1D-16, 5.2D-17, 9.2D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.817739 1 Sb dxz 24 -0.669709 1 Sb dxz + 32 0.189401 1 Sb dyz 29 0.185854 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.339334D+00 + MO Center= 1.5D-17, 3.9D-16, -4.7D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.822844 1 Sb dyz 26 -0.671590 1 Sb dyz + 29 -0.193071 1 Sb dxy 30 -0.169977 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.339334D+00 + MO Center= -3.1D-16, 3.3D-16, -9.1D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.817439 1 Sb dxy 23 -0.669598 1 Sb dxy + 30 -0.201892 1 Sb dxz 32 0.160057 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-4.012308D-01 + MO Center= 5.3D-15, -3.1D-14, -6.5D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.634228 1 Sb s 4 0.616053 1 Sb s + 6 0.474322 1 Sb s 3 0.247602 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.422436D-01 + MO Center= 1.0D-14, -2.7D-15, -3.3D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.631805 1 Sb py 16 0.541617 1 Sb px + 14 -0.320156 1 Sb py 13 -0.274455 1 Sb px + 20 -0.238041 1 Sb py 19 -0.204061 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-1.422436D-01 + MO Center= 3.4D-15, -1.1D-14, -1.4D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.729618 1 Sb pz 15 -0.369721 1 Sb pz + 16 0.313410 1 Sb px 21 -0.274893 1 Sb pz + 17 -0.249470 1 Sb py 12 0.167035 1 Sb pz + 13 -0.158815 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.422436D-01 + MO Center= -7.0D-15, -3.0D-15, 1.3D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.548843 1 Sb px 17 -0.481031 1 Sb py + 18 -0.400230 1 Sb pz 13 -0.278116 1 Sb px + 14 0.243754 1 Sb py 19 -0.206784 1 Sb px + 15 0.202809 1 Sb pz 20 0.181235 1 Sb py + 21 0.150792 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.033389D-01 + MO Center= 2.8D-13, -2.9D-13, -2.5D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.913369 1 Sb s 5 -1.880605 1 Sb s + 34 -1.198293 1 Sb dxx 37 -1.198293 1 Sb dyy + 39 -1.198293 1 Sb dzz 28 -0.511128 1 Sb dxx + 31 -0.511128 1 Sb dyy 33 -0.511128 1 Sb dzz + 4 -0.472016 1 Sb s 3 -0.350043 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.359147D-01 + MO Center= -2.1D-13, 9.0D-14, 3.6D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.105492 1 Sb pz 18 1.025104 1 Sb pz + 19 -0.684395 1 Sb px 16 -0.634627 1 Sb px + 15 -0.349512 1 Sb pz 20 0.299227 1 Sb py + 17 0.277468 1 Sb py 13 0.216378 1 Sb px + 12 0.151516 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.359147D-01 + MO Center= -1.2D-13, 2.4D-14, -7.8D-14, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.088630 1 Sb px 16 1.009467 1 Sb px + 21 0.736218 1 Sb pz 18 0.682683 1 Sb pz + 13 -0.344181 1 Sb px 15 -0.232763 1 Sb pz + 20 -0.230030 1 Sb py 17 -0.213303 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.359147D-01 + MO Center= 5.2D-14, 1.7D-13, -1.5D-14, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.279685 1 Sb py 17 1.186630 1 Sb py + 14 -0.404585 1 Sb py 19 0.355718 1 Sb px + 16 0.329851 1 Sb px 11 0.175390 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.500703D-01 + MO Center= 5.5D-15, 2.9D-14, -5.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.033961 1 Sb dyy 34 -0.548666 1 Sb dxx + 39 -0.485294 1 Sb dzz 31 -0.322611 1 Sb dyy + 38 -0.216499 1 Sb dyz 28 0.171192 1 Sb dxx + 33 0.151419 1 Sb dzz + + Vector 33 Occ=0.000000D+00 E= 2.500703D-01 + MO Center= -6.0D-15, 1.3D-14, 2.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.567708 1 Sb dyz 32 -0.489148 1 Sb dyz + 39 -0.471405 1 Sb dzz 34 0.340482 1 Sb dxx + 36 -0.304609 1 Sb dxz 26 0.163994 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 2.500703D-01 + MO Center= -1.3D-14, -2.8D-15, -4.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -0.830398 1 Sb dyz 34 0.805465 1 Sb dxx + 39 -0.784239 1 Sb dzz 32 0.259097 1 Sb dyz + 28 -0.251317 1 Sb dxx 33 0.244694 1 Sb dzz + 35 0.209372 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.500703D-01 + MO Center= 2.9D-15, 6.6D-16, -2.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.770685 1 Sb dxz 30 -0.552480 1 Sb dxz + 38 0.251450 1 Sb dyz 24 0.185227 1 Sb dxz + 35 -0.167533 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.500703D-01 + MO Center= -3.2D-15, 1.2D-14, 1.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.784938 1 Sb dxy 29 -0.556927 1 Sb dxy + 23 0.186718 1 Sb dxy 36 0.179010 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 7.239945D-01 + MO Center= -4.8D-15, 2.9D-15, 3.3D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.847549 1 Sb s 34 -2.608159 1 Sb dxx + 37 -2.608159 1 Sb dyy 39 -2.608159 1 Sb dzz + 28 -0.981081 1 Sb dxx 31 -0.981081 1 Sb dyy + 33 -0.981081 1 Sb dzz 5 0.648133 1 Sb s + 4 -0.401001 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 5 6 9 8 8 12 + overlap 1.000 1.000 0.721 0.790 0.679 1.000 0.737 0.808 0.589 0.692 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 10 14 15 17 17 16 19 20 + overlap 0.593 0.683 0.584 0.982 1.000 0.705 0.683 0.823 0.860 0.845 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 23 22 24 27 26 25 28 30 29 + overlap 0.919 0.939 0.889 1.000 0.842 0.862 0.902 1.000 0.846 0.855 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 34 35 36 33 37 38 39 + overlap 0.987 0.952 0.874 0.723 0.836 0.740 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7512 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 3.14E-4 3.15E-4 3.16E-4 5.27E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.2 1.3 1.3 1.3 1.3 1.3 0.22 0.0 0.0 0.0 +dft:xcrho 54 61 72 0.15 0.16 0.17 0.17 0.17 0.18 2.47E-3 0.0 0.0 0.0 +dft:tabcd 54 61 72 0.24 0.24 0.25 0.24 0.26 0.27 3.77E-3 0.0 0.0 0.0 +dft:ebf 54 61 72 5.90E-2 6.47E-2 7.40E-2 6.21E-2 6.43E-2 6.75E-2 9.38E-4 0.0 0.0 0.0 +dft:excf 54 61 72 0.16 0.17 0.18 0.16 0.17 0.17 2.42E-3 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 3.30E-3 3.30E-3 3.31E-3 2.54E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.58E-5 4.94E-5 5.41E-5 9.02E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.92E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.50E-3 6.00E-3 6.11E-3 6.11E-3 6.12E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.2 1.3 1.3 1.3 1.3 1.3 0.22 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.75E-3 6.00E-3 5.67E-3 5.77E-3 5.81E-3 6.39E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.75E-3 8.00E-3 7.17E-3 7.19E-3 7.20E-3 7.20E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.4 1.5 1.5 1.5 1.5 1.5 1.5 0.0 0.0 0.0 +dft:total 1 1 1 1.5 1.5 1.5 1.5 1.5 1.5 1.5 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.97D-04s + + + Task times cpu: 1.5s wall: 1.5s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F T T F 0.000000 1.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 T T F F F 1.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PKZB metaGGA Exchange Functional 1.000 + PKZB99 metaGGA Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 157.4 + Time prior to 1st pass: 157.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6312.8311379130 -6.31D+03 1.93D-02 8.18D-01 157.6 + 8.11D-03 8.16D-01 + d= 0,ls=0.0,diis 2 -6312.8495130123 -1.84D-02 7.15D-03 3.80D-03 157.9 + 5.11D-03 2.13D-03 + d= 0,ls=0.0,diis 3 -6312.8512339517 -1.72D-03 2.43D-03 1.44D-03 158.1 + 1.68D-03 1.08D-03 + d= 0,ls=0.0,diis 4 -6312.8520132297 -7.79D-04 1.30D-04 1.67D-06 158.4 + 5.76D-05 7.80D-07 + d= 0,ls=0.0,diis 5 -6312.8520146351 -1.41D-06 5.57D-06 5.62D-09 158.6 + 7.64D-06 2.88D-09 + d= 0,ls=0.0,diis 6 -6312.8520146394 -4.32D-09 1.33D-07 1.44D-12 158.8 + 1.43D-07 4.59D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6312.852014639423 + One electron energy = -8692.224586984563 + Coulomb energy = 2543.114189586544 + Exchange-Corr. energy = -163.741617241404 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000066860 + + Total iterative time = 1.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.925245D+01 + MO Center= -5.6D-17, -1.1D-16, -2.3D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.942022 1 Sb dzz 25 -0.627565 1 Sb dyy + 23 -0.419696 1 Sb dxy 22 -0.314457 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-5.086427D+00 + MO Center= -1.9D-16, -8.9D-16, -2.6D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.185496 1 Sb s 3 0.697494 1 Sb s + 2 -0.264372 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.670398D+00 + MO Center= -2.1D-16, 1.1D-15, -1.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.139403 1 Sb py 11 -0.675593 1 Sb py + 13 -0.266356 1 Sb px 8 -0.198037 1 Sb py + 10 0.157932 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-3.670398D+00 + MO Center= -2.2D-16, -5.3D-16, 8.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.046379 1 Sb pz 12 -0.620436 1 Sb pz + 13 0.502931 1 Sb px 10 -0.298206 1 Sb px + 9 -0.181868 1 Sb pz 14 0.150374 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.670398D+00 + MO Center= 2.4D-16, -1.2D-16, 3.4D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.023023 1 Sb px 10 -0.606587 1 Sb px + 15 -0.523713 1 Sb pz 12 0.310528 1 Sb pz + 14 0.222732 1 Sb py 7 -0.177809 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.300374D+00 + MO Center= -5.3D-16, 5.6D-16, -7.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.003914 1 Sb dyy 28 -0.785898 1 Sb dxx + 25 -0.370757 1 Sb dyy 22 0.290241 1 Sb dxx + 33 -0.218016 1 Sb dzz 30 0.161031 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.300374D+00 + MO Center= 5.0D-16, 8.5D-17, -5.3D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.686244 1 Sb dxz 29 -0.678786 1 Sb dxy + 24 -0.622749 1 Sb dxz 23 0.250683 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.300374D+00 + MO Center= 8.7D-16, 8.0D-16, -2.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.571193 1 Sb dxy 30 0.687894 1 Sb dxz + 23 -0.580260 1 Sb dxy 33 -0.363753 1 Sb dzz + 28 0.277235 1 Sb dxx 24 -0.254047 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.300374D+00 + MO Center= -5.0D-17, 7.3D-16, -1.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.670192 1 Sb dyz 26 -0.616821 1 Sb dyz + 33 -0.393488 1 Sb dzz 28 0.288621 1 Sb dxx + 29 -0.236742 1 Sb dxy 30 -0.177869 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.300374D+00 + MO Center= 8.2D-16, -8.2D-16, -5.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.882406 1 Sb dzz 32 0.748633 1 Sb dyz + 29 0.624511 1 Sb dxy 28 -0.589355 1 Sb dxx + 27 -0.325883 1 Sb dzz 31 -0.293051 1 Sb dyy + 26 -0.276479 1 Sb dyz 23 -0.230639 1 Sb dxy + 22 0.217656 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-4.586140D-01 + MO Center= 2.8D-15, 6.0D-15, 2.1D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.674907 1 Sb s 4 0.503141 1 Sb s + 6 0.376782 1 Sb s 3 0.238183 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.011787D-01 + MO Center= -1.7D-14, 8.9D-15, -5.8D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.619259 1 Sb px 17 0.559732 1 Sb py + 18 0.331977 1 Sb pz 13 -0.308587 1 Sb px + 14 -0.278923 1 Sb py 15 -0.165430 1 Sb pz + 19 -0.165903 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-2.011787D-01 + MO Center= 3.4D-15, 1.0D-14, -4.7D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.686622 1 Sb py 16 -0.572162 1 Sb px + 14 -0.342155 1 Sb py 13 0.285118 1 Sb px + 20 -0.183951 1 Sb py 11 0.154647 1 Sb py + 19 0.153286 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.011787D-01 + MO Center= -1.6D-15, 3.0D-15, -1.4D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.829826 1 Sb pz 15 -0.413516 1 Sb pz + 16 -0.310063 1 Sb px 21 -0.222316 1 Sb pz + 12 0.186900 1 Sb pz 13 0.154510 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 9.381102D-02 + MO Center= -9.6D-15, -8.7D-14, -1.1D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.827472 1 Sb s 5 -1.919376 1 Sb s + 34 -1.156780 1 Sb dxx 37 -1.156780 1 Sb dyy + 39 -1.156780 1 Sb dzz 28 -0.463531 1 Sb dxx + 31 -0.463531 1 Sb dyy 33 -0.463531 1 Sb dzz + 4 -0.404462 1 Sb s 3 -0.345888 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.233166D-01 + MO Center= 3.8D-15, 5.4D-14, 1.3D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.246288 1 Sb pz 18 1.099323 1 Sb pz + 20 0.516934 1 Sb py 17 0.455976 1 Sb py + 15 -0.369977 1 Sb pz 12 0.160326 1 Sb pz + 14 -0.153459 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.233166D-01 + MO Center= -1.4D-14, 1.3D-14, -4.6D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.126892 1 Sb py 17 0.994007 1 Sb py + 19 -0.574508 1 Sb px 16 -0.506761 1 Sb px + 21 -0.469609 1 Sb pz 18 -0.414232 1 Sb pz + 14 -0.334533 1 Sb py 13 0.170550 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.233166D-01 + MO Center= 6.7D-14, -3.1D-14, -2.9D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.220818 1 Sb px 16 1.076856 1 Sb px + 20 0.532326 1 Sb py 17 0.469553 1 Sb py + 13 -0.362416 1 Sb px 21 -0.216128 1 Sb pz + 18 -0.190642 1 Sb pz 14 -0.158028 1 Sb py + 10 0.157049 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 1.924749D-01 + MO Center= 8.2D-15, -2.6D-15, -1.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.937971 1 Sb dzz 34 -0.778768 1 Sb dxx + 35 0.466859 1 Sb dxy 33 -0.306352 1 Sb dzz + 28 0.254355 1 Sb dxx 37 -0.159203 1 Sb dyy + 29 -0.152481 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 1.924749D-01 + MO Center= -6.7D-16, 2.5D-14, -9.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.110647 1 Sb dxy 37 0.685467 1 Sb dyy + 38 0.566655 1 Sb dyz 36 -0.516525 1 Sb dxz + 39 -0.430130 1 Sb dzz 29 -0.362750 1 Sb dxy + 34 -0.255337 1 Sb dxx 31 -0.223881 1 Sb dyy + 32 -0.185076 1 Sb dyz 30 0.168703 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 1.924749D-01 + MO Center= -2.2D-14, -1.2D-14, 1.5D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.935031 1 Sb dxz 35 0.870959 1 Sb dxy + 38 -0.841481 1 Sb dyz 37 -0.506435 1 Sb dyy + 34 0.447643 1 Sb dxx 30 0.305392 1 Sb dxz + 29 -0.284465 1 Sb dxy 32 0.274837 1 Sb dyz + 31 0.165408 1 Sb dyy + + Vector 35 Occ=0.000000D+00 E= 1.924749D-01 + MO Center= -3.1D-16, -4.9D-15, -7.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.430231 1 Sb dxz 35 1.021340 1 Sb dxy + 30 -0.467130 1 Sb dxz 29 -0.333581 1 Sb dxy + 34 0.215073 1 Sb dxx 37 -0.191772 1 Sb dyy + 24 0.157564 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 1.924749D-01 + MO Center= -2.4D-14, 1.9D-14, -7.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.489146 1 Sb dyz 37 -0.546561 1 Sb dyy + 32 -0.486372 1 Sb dyz 34 0.410944 1 Sb dxx + 36 -0.252288 1 Sb dxz 31 0.178513 1 Sb dyy + 26 0.164055 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 7.173563D-01 + MO Center= 1.4D-15, -2.4D-15, -4.3D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.924018 1 Sb s 34 -2.628608 1 Sb dxx + 37 -2.628608 1 Sb dyy 39 -2.628608 1 Sb dzz + 28 -1.008494 1 Sb dxx 31 -1.008494 1 Sb dyy + 33 -1.008494 1 Sb dzz 5 0.663168 1 Sb s + 4 -0.430511 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.925024D+01 + MO Center= -8.2D-17, 1.3D-16, -5.8D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.951187 1 Sb dzz 25 -0.703780 1 Sb dyy + 22 -0.247407 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-5.082811D+00 + MO Center= 1.4D-15, -1.4D-16, 2.7D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.177024 1 Sb s 3 0.696523 1 Sb s + 2 -0.264217 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.666913D+00 + MO Center= 3.4D-16, 9.5D-16, 2.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.937010 1 Sb py 15 0.702307 1 Sb pz + 11 -0.555485 1 Sb py 12 -0.416347 1 Sb pz + 8 -0.162821 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.666913D+00 + MO Center= 4.7D-16, -1.3D-15, 7.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.882618 1 Sb pz 14 -0.670712 1 Sb py + 12 -0.523240 1 Sb pz 11 0.397616 1 Sb py + 13 -0.377982 1 Sb px 10 0.224078 1 Sb px + 9 -0.153369 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.666913D+00 + MO Center= -9.4D-16, 9.9D-16, -6.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.108311 1 Sb px 10 -0.657037 1 Sb px + 15 0.315421 1 Sb pz 14 -0.209517 1 Sb py + 7 -0.192587 1 Sb px 12 -0.186990 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.292008D+00 + MO Center= -5.0D-16, -1.0D-15, 4.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.048113 1 Sb dyy 28 -0.569465 1 Sb dxx + 33 -0.478648 1 Sb dzz 25 -0.386940 1 Sb dyy + 30 -0.242584 1 Sb dxz 22 0.210234 1 Sb dxx + 27 0.176706 1 Sb dzz 32 0.175353 1 Sb dyz + + Vector 20 Occ=1.000000D+00 E=-1.292008D+00 + MO Center= -1.4D-15, 4.5D-17, -3.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.841427 1 Sb dxx 33 -0.815774 1 Sb dzz + 30 -0.669634 1 Sb dxz 32 0.413481 1 Sb dyz + 22 -0.310636 1 Sb dxx 27 0.301165 1 Sb dzz + 24 0.247214 1 Sb dxz 29 0.162309 1 Sb dxy + 26 -0.152648 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.292008D+00 + MO Center= -2.5D-16, 7.1D-16, -3.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.177337 1 Sb dyz 30 1.149722 1 Sb dxz + 33 -0.463482 1 Sb dzz 26 0.434646 1 Sb dyz + 24 -0.424451 1 Sb dxz 28 0.286193 1 Sb dxx + 31 0.177289 1 Sb dyy 29 0.172398 1 Sb dxy + 27 0.171107 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.292008D+00 + MO Center= 6.4D-16, 8.3D-17, -2.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.465059 1 Sb dxy 30 -0.788432 1 Sb dxz + 32 -0.740106 1 Sb dyz 23 -0.540867 1 Sb dxy + 24 0.291071 1 Sb dxz 26 0.273231 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.292008D+00 + MO Center= -8.8D-16, -6.8D-16, -9.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.121791 1 Sb dyz 29 1.091331 1 Sb dxy + 30 0.971220 1 Sb dxz 26 -0.414140 1 Sb dyz + 23 -0.402895 1 Sb dxy 24 -0.358552 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-3.817563D-01 + MO Center= -8.1D-16, 5.7D-15, 6.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.638102 1 Sb s 4 0.580459 1 Sb s + 6 0.521552 1 Sb s 3 0.243867 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.192512D-01 + MO Center= 3.5D-15, 2.2D-15, -2.4D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.717334 1 Sb px 18 -0.390680 1 Sb pz + 13 -0.367530 1 Sb px 19 -0.286336 1 Sb px + 15 0.200167 1 Sb pz 10 0.166405 1 Sb px + 21 0.155947 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.192512D-01 + MO Center= 7.7D-15, -1.0D-14, 1.2D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.759985 1 Sb py 14 -0.389382 1 Sb py + 20 -0.303361 1 Sb py 18 -0.294311 1 Sb pz + 11 0.176299 1 Sb py 15 0.150792 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-1.192512D-01 + MO Center= 6.6D-15, 3.0D-15, -4.4D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.657755 1 Sb pz 16 0.386818 1 Sb px + 15 -0.337004 1 Sb pz 17 0.299369 1 Sb py + 21 -0.262554 1 Sb pz 13 -0.198188 1 Sb px + 19 -0.154405 1 Sb px 14 -0.153383 1 Sb py + 12 0.152584 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.206605D-01 + MO Center= -3.8D-14, -4.7D-14, -2.5D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.037387 1 Sb s 5 -1.871932 1 Sb s + 34 -1.255083 1 Sb dxx 37 -1.255083 1 Sb dyy + 39 -1.255083 1 Sb dzz 28 -0.530772 1 Sb dxx + 31 -0.530772 1 Sb dyy 33 -0.530772 1 Sb dzz + 4 -0.481780 1 Sb s 3 -0.351444 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.589999D-01 + MO Center= 1.5D-14, 3.1D-16, 3.7D-14, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.256255 1 Sb pz 18 1.175729 1 Sb pz + 19 0.438529 1 Sb px 16 0.410419 1 Sb px + 15 -0.403980 1 Sb pz 12 0.175465 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.589999D-01 + MO Center= 5.9D-15, 3.3D-14, -3.6D-15, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.318564 1 Sb py 17 1.234044 1 Sb py + 14 -0.424017 1 Sb py 11 0.184168 1 Sb py + 19 0.159037 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.589999D-01 + MO Center= 1.7D-14, -5.0D-15, -6.9D-15, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.246492 1 Sb px 16 1.166592 1 Sb px + 21 -0.430959 1 Sb pz 18 -0.403335 1 Sb pz + 13 -0.400841 1 Sb px 20 -0.178534 1 Sb py + 10 0.174101 1 Sb px 17 -0.167090 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.910899D-01 + MO Center= -5.6D-15, 3.2D-14, -9.0D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.974730 1 Sb dyy 34 -0.754114 1 Sb dxx + 35 -0.332459 1 Sb dxy 31 -0.309723 1 Sb dyy + 28 0.239621 1 Sb dxx 39 -0.220616 1 Sb dzz + + Vector 33 Occ=0.000000D+00 E= 2.910899D-01 + MO Center= 8.3D-15, -3.5D-15, -2.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.238896 1 Sb dxy 39 0.644751 1 Sb dzz + 34 -0.544920 1 Sb dxx 36 0.472934 1 Sb dxz + 29 -0.393662 1 Sb dxy 38 0.242640 1 Sb dyz + 33 -0.204871 1 Sb dzz 28 0.173149 1 Sb dxx + 30 -0.150276 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.910899D-01 + MO Center= -1.7D-16, 1.3D-16, -1.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -1.330398 1 Sb dyz 36 1.212230 1 Sb dxz + 32 0.422737 1 Sb dyz 30 -0.385189 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 2.910899D-01 + MO Center= -1.4D-14, -8.3D-15, -6.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.114614 1 Sb dxy 39 -0.786391 1 Sb dzz + 34 0.450794 1 Sb dxx 29 -0.354171 1 Sb dxy + 37 0.335597 1 Sb dyy 38 0.296420 1 Sb dyz + 36 0.252759 1 Sb dxz 33 0.249877 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 2.910899D-01 + MO Center= -2.5D-15, -2.4D-15, 4.7D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.222227 1 Sb dxz 38 1.157789 1 Sb dyz + 35 -0.607875 1 Sb dxy 30 -0.388365 1 Sb dxz + 32 -0.367890 1 Sb dyz 29 0.193153 1 Sb dxy + + Vector 37 Occ=0.000000D+00 E= 7.853316D-01 + MO Center= -9.9D-16, 1.2D-15, -1.8D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.735972 1 Sb s 34 -2.580380 1 Sb dxx + 37 -2.580380 1 Sb dyy 39 -2.580380 1 Sb dzz + 28 -0.968126 1 Sb dxx 31 -0.968126 1 Sb dyy + 33 -0.968126 1 Sb dzz 5 0.688512 1 Sb s + 4 -0.387112 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 9 7 8 10 + overlap 1.000 1.000 0.887 0.926 0.960 1.000 0.821 0.765 0.875 0.921 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 13 11 14 15 16 16 17 19 22 + overlap 0.841 0.769 0.808 0.970 1.000 0.765 0.630 0.728 0.939 0.709 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 23 20 20 24 27 26 25 28 29 30 + overlap 0.713 0.559 0.600 1.000 0.848 0.811 0.727 0.999 0.877 0.797 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 33 35 36 34 34 37 38 39 + overlap 0.845 0.810 0.669 0.740 0.548 0.694 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.06E-4 3.07E-4 3.08E-4 5.13E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.5 1.5 1.5 1.5 0.24 0.0 0.0 0.0 +dft:xcrho 54 63 78 0.39 0.40 0.41 0.39 0.40 0.41 5.24E-3 0.0 0.0 0.0 +dft:tabcd 53 62 78 0.24 0.26 0.27 0.25 0.26 0.28 3.55E-3 0.0 0.0 0.0 +dft:ebf 54 63 78 5.50E-2 6.32E-2 7.30E-2 6.06E-2 6.40E-2 7.03E-2 9.02E-4 0.0 0.0 0.0 +dft:excf 53 62 78 8.40E-2 9.35E-2 0.10 9.00E-2 9.54E-2 0.10 1.31E-3 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 2.50E-3 3.00E-3 3.31E-3 3.31E-3 3.32E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 1.00E-3 1.00E-3 1.00E-3 5.41E-5 5.60E-5 5.89E-5 9.81E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.00E-3 3.00E-3 2.19E-3 2.19E-3 2.19E-3 1.83E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 6.00E-3 6.00E-3 6.38E-3 6.39E-3 6.39E-3 1.06E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.5 1.5 1.5 1.5 1.5 0.24 0.0 0.0 0.0 +dft:dgemm 91 91 91 7.00E-3 7.00E-3 7.00E-3 5.67E-3 5.86E-3 5.98E-3 6.57E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 5.50E-3 7.00E-3 7.30E-3 7.31E-3 7.32E-3 7.32E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.7 1.7 1.7 1.7 0.0 0.0 0.0 +dft:total 1 1 1 1.7 1.7 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 2.40D-04s + + + Task times cpu: 1.7s wall: 1.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 1.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + TPSS metaGGA Exchange Functional 1.000 + TPSS03 metaGGA Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 159.1 + Time prior to 1st pass: 159.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6314.8749971068 -6.31D+03 1.92D-02 2.69D-01 159.3 + 7.06D-03 2.66D-01 + d= 0,ls=0.0,diis 2 -6314.8918115180 -1.68D-02 6.97D-03 3.57D-03 159.6 + 4.42D-03 2.21D-03 + d= 0,ls=0.0,diis 3 -6314.8935946576 -1.78D-03 2.33D-03 1.35D-03 159.8 + 1.59D-03 1.08D-03 + d= 0,ls=0.0,diis 4 -6314.8943524087 -7.58D-04 1.19D-04 1.50D-06 160.0 + 7.11D-05 9.69D-07 + d= 0,ls=0.0,diis 5 -6314.8943537892 -1.38D-06 4.32D-06 3.02D-09 160.3 + 3.43D-06 1.29D-09 + d= 0,ls=0.0,diis 6 -6314.8943537914 -2.23D-09 9.13D-08 8.17D-13 160.5 + 9.85D-08 5.73D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6314.894353791401 + One electron energy = -8692.166031135002 + Coulomb energy = 2543.064640722579 + Exchange-Corr. energy = -165.792963378978 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000066788 + + Total iterative time = 1.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.926413D+01 + MO Center= 1.9D-16, 3.1D-17, 4.3D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.988334 1 Sb dxz 26 0.992652 1 Sb dyz + 23 0.808220 1 Sb dxy 27 0.335784 1 Sb dzz + 25 -0.186114 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.117027D+00 + MO Center= -2.0D-16, 1.1D-15, -9.4D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.189700 1 Sb s 3 0.695595 1 Sb s + 2 -0.264340 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.691635D+00 + MO Center= -5.9D-16, 8.4D-16, 8.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.146843 1 Sb pz 12 -0.679935 1 Sb pz + 9 -0.199220 1 Sb pz 14 0.186876 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.691635D+00 + MO Center= 2.5D-16, -1.2D-15, -2.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.146810 1 Sb py 11 -0.679916 1 Sb py + 8 -0.199215 1 Sb py 15 -0.166874 1 Sb pz + 13 0.163663 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.691635D+00 + MO Center= 1.8D-16, -1.3D-16, -2.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.150385 1 Sb px 10 -0.682035 1 Sb px + 7 -0.199836 1 Sb px 15 0.163430 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.307630D+00 + MO Center= 1.4D-16, 6.9D-16, 1.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.996383 1 Sb dyy 28 -0.781822 1 Sb dxx + 25 -0.368396 1 Sb dyy 22 0.289066 1 Sb dxx + 30 0.247577 1 Sb dxz 33 -0.214561 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.307630D+00 + MO Center= -1.7D-16, 2.5D-16, 9.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.979168 1 Sb dzz 28 -0.631573 1 Sb dxx + 30 0.594421 1 Sb dxz 27 -0.362031 1 Sb dzz + 31 -0.347595 1 Sb dyy 29 0.243600 1 Sb dxy + 22 0.233514 1 Sb dxx 24 -0.219777 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.307630D+00 + MO Center= 5.1D-16, 4.3D-17, 4.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.711314 1 Sb dxz 24 -0.632730 1 Sb dxz + 28 0.335630 1 Sb dxx 33 -0.317426 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.307630D+00 + MO Center= 1.8D-17, -5.6D-16, -1.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.818913 1 Sb dyz 26 -0.672513 1 Sb dyz + 29 0.218633 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.307630D+00 + MO Center= -4.9D-16, -1.9D-16, -2.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.803571 1 Sb dxy 23 -0.666841 1 Sb dxy + 32 -0.214561 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-4.681092D-01 + MO Center= -5.6D-15, 6.2D-15, -1.7D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.676160 1 Sb s 4 0.508053 1 Sb s + 6 0.374212 1 Sb s 3 0.238081 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.068058D-01 + MO Center= -4.0D-15, -1.6D-14, -1.0D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.891443 1 Sb py 14 -0.444708 1 Sb py + 20 -0.238665 1 Sb py 11 0.201021 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-2.068058D-01 + MO Center= -1.8D-14, 6.8D-16, -1.3D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.887571 1 Sb px 13 -0.442777 1 Sb px + 19 -0.237628 1 Sb px 10 0.200148 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.068058D-01 + MO Center= 4.6D-15, 1.3D-14, 7.0D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.884645 1 Sb pz 15 -0.441317 1 Sb pz + 21 -0.236845 1 Sb pz 12 0.199488 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 8.542398D-02 + MO Center= -1.5D-13, 5.2D-14, -1.0D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.886532 1 Sb s 5 -1.912132 1 Sb s + 34 -1.182697 1 Sb dxx 37 -1.182697 1 Sb dyy + 39 -1.182697 1 Sb dzz 28 -0.473065 1 Sb dxx + 31 -0.473065 1 Sb dyy 33 -0.473065 1 Sb dzz + 4 -0.407182 1 Sb s 3 -0.344706 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.181633D-01 + MO Center= -2.5D-15, -1.4D-15, 9.5D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.349095 1 Sb pz 18 1.189901 1 Sb pz + 15 -0.400711 1 Sb pz 12 0.173643 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.181633D-01 + MO Center= 2.5D-14, 3.7D-14, 1.6D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.101072 1 Sb py 17 0.971145 1 Sb py + 19 0.779550 1 Sb px 16 0.687563 1 Sb px + 14 -0.327042 1 Sb py 13 -0.231544 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.181633D-01 + MO Center= 1.2D-13, -7.6D-14, 4.1D-16, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.101227 1 Sb px 16 0.971283 1 Sb px + 20 -0.779640 1 Sb py 17 -0.687642 1 Sb py + 13 -0.327089 1 Sb px 14 0.231570 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.931237D-01 + MO Center= -1.1D-14, -1.2D-14, 1.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.998537 1 Sb dyy 34 -0.698145 1 Sb dxx + 31 -0.327453 1 Sb dyy 39 -0.300391 1 Sb dzz + 36 0.267050 1 Sb dxz 28 0.228945 1 Sb dxx + 38 0.162505 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 1.931237D-01 + MO Center= 1.1D-15, 2.1D-15, -4.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.332025 1 Sb dyz 36 0.865373 1 Sb dxz + 35 -0.542835 1 Sb dxy 32 -0.436815 1 Sb dyz + 39 0.380151 1 Sb dzz 30 -0.283785 1 Sb dxz + 37 -0.240088 1 Sb dyy 29 0.178014 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 1.931237D-01 + MO Center= 2.5D-14, -5.7D-15, 3.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.918663 1 Sb dzz 34 -0.761610 1 Sb dxx + 36 -0.405910 1 Sb dxz 38 -0.386110 1 Sb dyz + 33 -0.301260 1 Sb dzz 28 0.249757 1 Sb dxx + 35 0.224098 1 Sb dxy 37 -0.157053 1 Sb dyy + + Vector 35 Occ=0.000000D+00 E= 1.931237D-01 + MO Center= 6.0D-15, -4.0D-15, 1.9D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.325814 1 Sb dxz 38 -1.127986 1 Sb dyz + 35 -0.446144 1 Sb dxy 30 -0.434778 1 Sb dxz + 32 0.369904 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 1.931237D-01 + MO Center= 8.5D-15, 2.8D-15, 2.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.644148 1 Sb dxy 36 0.720172 1 Sb dxz + 29 -0.539171 1 Sb dxy 30 -0.236168 1 Sb dxz + 38 0.198115 1 Sb dyz 23 0.182095 1 Sb dxy + + Vector 37 Occ=0.000000D+00 E= 7.156587D-01 + MO Center= 9.5D-16, -1.8D-16, 2.3D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.881069 1 Sb s 34 -2.620521 1 Sb dxx + 37 -2.620521 1 Sb dyy 39 -2.620521 1 Sb dzz + 28 -1.013490 1 Sb dxx 31 -1.013490 1 Sb dyy + 33 -1.013490 1 Sb dzz 5 0.689664 1 Sb s + 4 -0.443849 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.926188D+01 + MO Center= -9.4D-17, -1.5D-16, -3.8D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.897486 1 Sb dzz 25 -0.790014 1 Sb dyy + 24 0.182214 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.111403D+00 + MO Center= -2.2D-16, 7.6D-16, -9.4D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.182083 1 Sb s 3 0.694910 1 Sb s + 2 -0.264270 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.685785D+00 + MO Center= -1.0D-16, 8.5D-17, 5.2D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.143551 1 Sb pz 12 -0.677790 1 Sb pz + 14 -0.252497 1 Sb py 9 -0.198578 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.685785D+00 + MO Center= 1.5D-16, 2.6D-16, -7.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.143095 1 Sb py 11 -0.677520 1 Sb py + 15 0.253376 1 Sb pz 8 -0.198499 1 Sb py + 12 -0.150178 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.685785D+00 + MO Center= -1.1D-16, 2.6D-16, -5.9D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170472 1 Sb px 10 -0.693746 1 Sb px + 7 -0.203253 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.296918D+00 + MO Center= -5.2D-16, -6.5D-16, -3.4D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.925665 1 Sb dyy 28 0.896507 1 Sb dxx + 25 0.342116 1 Sb dyy 22 -0.331340 1 Sb dxx + 29 -0.242920 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.296918D+00 + MO Center= 4.7D-16, -1.8D-16, 1.3D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.028251 1 Sb dzz 28 -0.531745 1 Sb dxx + 31 -0.496506 1 Sb dyy 30 0.406603 1 Sb dxz + 27 -0.380031 1 Sb dzz 29 0.234764 1 Sb dxy + 22 0.196528 1 Sb dxx 25 0.183504 1 Sb dyy + 24 -0.150276 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.296918D+00 + MO Center= -2.6D-16, -3.5D-16, 7.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.301636 1 Sb dyz 30 1.253632 1 Sb dxz + 26 -0.481071 1 Sb dyz 24 -0.463329 1 Sb dxz + 29 -0.226075 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.296918D+00 + MO Center= 3.1D-17, -7.8D-17, 1.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.298326 1 Sb dyz 30 1.229174 1 Sb dxz + 26 0.479848 1 Sb dyz 24 -0.454290 1 Sb dxz + 29 -0.366057 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.296918D+00 + MO Center= -3.2D-16, 1.6D-16, 1.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.759199 1 Sb dxy 23 -0.650182 1 Sb dxy + 30 0.373765 1 Sb dxz 28 0.205732 1 Sb dxx + 33 -0.181119 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.863313D-01 + MO Center= -1.5D-14, 1.7D-14, -2.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.630553 1 Sb s 4 0.567969 1 Sb s + 6 0.527100 1 Sb s 3 0.239508 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.304946D-01 + MO Center= 7.1D-17, -3.4D-15, 1.8D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.752107 1 Sb py 14 -0.386768 1 Sb py + 20 -0.316583 1 Sb py 18 0.236249 1 Sb pz + 11 0.175085 1 Sb py 16 -0.175675 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-1.304946D-01 + MO Center= -2.8D-15, -6.8D-15, -3.2D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.759310 1 Sb pz 15 -0.390472 1 Sb pz + 21 -0.319616 1 Sb pz 16 0.196749 1 Sb px + 17 -0.192555 1 Sb py 12 0.176762 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-1.304946D-01 + MO Center= -1.7D-14, 2.1D-14, 1.4D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.763393 1 Sb px 13 -0.392571 1 Sb px + 19 -0.321334 1 Sb px 17 0.222705 1 Sb py + 10 0.177712 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.056500D-01 + MO Center= 3.7D-14, 1.3D-13, -1.6D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.941542 1 Sb s 5 -1.905246 1 Sb s + 34 -1.210892 1 Sb dxx 37 -1.210892 1 Sb dyy + 39 -1.210892 1 Sb dzz 28 -0.492826 1 Sb dxx + 31 -0.492826 1 Sb dyy 33 -0.492826 1 Sb dzz + 4 -0.435811 1 Sb s 3 -0.348844 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.500015D-01 + MO Center= 1.8D-14, -6.8D-14, 1.6D-13, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.265236 1 Sb pz 18 1.194449 1 Sb pz + 15 -0.411503 1 Sb pz 20 -0.389597 1 Sb py + 17 -0.367800 1 Sb py 12 0.178736 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.500015D-01 + MO Center= -4.6D-14, -5.1D-15, 3.7D-15, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.322805 1 Sb px 16 1.248797 1 Sb px + 13 -0.430227 1 Sb px 10 0.186869 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.500015D-01 + MO Center= 4.6D-15, -8.9D-14, -1.8D-14, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.266716 1 Sb py 17 1.195846 1 Sb py + 14 -0.411985 1 Sb py 21 0.394274 1 Sb pz + 18 0.372215 1 Sb pz 11 0.178945 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.652857D-01 + MO Center= 3.1D-14, 3.2D-15, -7.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.027661 1 Sb dxx 37 -0.636111 1 Sb dyy + 39 -0.391550 1 Sb dzz 28 -0.326509 1 Sb dxx + 31 0.202105 1 Sb dyy 38 -0.167993 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 2.652857D-01 + MO Center= 2.8D-15, -2.5D-15, -5.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.720453 1 Sb dyz 32 -0.546623 1 Sb dyz + 35 -0.506789 1 Sb dxy 26 0.184040 1 Sb dyz + 29 0.161017 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.652857D-01 + MO Center= 1.3D-14, -1.5D-15, 2.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.767336 1 Sb dxz 30 -0.561519 1 Sb dxz + 39 0.194871 1 Sb dzz 24 0.189055 1 Sb dxz + 37 -0.150834 1 Sb dyy + + Vector 35 Occ=0.000000D+00 E= 2.652857D-01 + MO Center= -4.5D-15, 1.0D-14, 9.8D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.719090 1 Sb dxy 29 -0.546190 1 Sb dxy + 38 0.493380 1 Sb dyz 23 0.183894 1 Sb dxy + 32 -0.156757 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 2.652857D-01 + MO Center= -1.8D-14, -1.0D-15, 3.8D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.936809 1 Sb dzz 37 -0.797807 1 Sb dyy + 36 -0.365427 1 Sb dxz 33 -0.297643 1 Sb dzz + 31 0.253480 1 Sb dyy 35 -0.183146 1 Sb dxy + 38 -0.169359 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 7.546622D-01 + MO Center= -2.4D-15, 7.0D-17, 3.0D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.824079 1 Sb s 34 -2.608258 1 Sb dxx + 37 -2.608258 1 Sb dyy 39 -2.608258 1 Sb dzz + 28 -1.005403 1 Sb dxx 31 -1.005403 1 Sb dyy + 33 -1.005403 1 Sb dzz 5 0.691131 1 Sb s + 4 -0.444112 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 12 + overlap 1.000 1.000 0.934 0.772 0.808 1.000 0.916 0.842 0.845 0.779 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 14 10 15 16 17 18 19 20 + overlap 0.687 0.866 0.781 0.624 1.000 0.925 0.930 0.989 0.950 0.984 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 27 26 28 29 31 + overlap 0.691 0.763 0.945 1.000 0.908 0.973 0.930 1.000 0.947 0.749 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 33 36 34 35 37 38 39 + overlap 0.776 0.766 0.800 0.722 0.769 0.912 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.03E-4 3.05E-4 3.06E-4 5.10E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.5 1.5 1.5 1.5 1.5 1.5 0.24 0.0 0.0 0.0 +dft:xcrho 54 63 84 0.38 0.39 0.40 0.38 0.39 0.40 4.79E-3 0.0 0.0 0.0 +dft:tabcd 53 62 84 0.25 0.26 0.27 0.25 0.26 0.28 3.28E-3 0.0 0.0 0.0 +dft:ebf 54 63 84 5.90E-2 6.15E-2 6.70E-2 6.04E-2 6.38E-2 6.95E-2 8.28E-4 0.0 0.0 0.0 +dft:excf 53 62 84 0.10 0.11 0.12 0.11 0.11 0.12 1.44E-3 0.0 0.0 0.0 +dft:diag 13 13 13 5.00E-3 5.00E-3 5.00E-3 3.29E-3 3.29E-3 3.29E-3 2.53E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.74E-5 5.01E-5 5.32E-5 8.86E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.00E-3 1.00E-3 1.92E-3 1.92E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 3.00E-3 5.00E-3 6.00E-3 6.15E-3 6.15E-3 6.16E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.5 1.5 1.5 1.5 1.5 1.5 0.25 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 3.50E-3 4.00E-3 5.66E-3 5.77E-3 5.82E-3 6.40E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 6.50E-3 7.00E-3 8.09E-3 8.11E-3 8.11E-3 8.11E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.7 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 +dft:total 1 1 1 1.7 1.7 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 2.00D-04s + + + Task times cpu: 1.7s wall: 1.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.100000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F T 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F T T F 0.000000 0.900000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 T T F F F 1.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + TPSS hybrid Method XC Functional + Hartree-Fock (Exact) Exchange 0.100 + TPSS metaGGA Exchange Functional 0.900 + TPSS03 metaGGA Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 160.7 + Time prior to 1st pass: 160.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6314.9242564008 -6.31D+03 1.80D-02 2.20D-01 161.0 + 6.42D-03 2.14D-01 + d= 0,ls=0.0,diis 2 -6314.9412943078 -1.70D-02 5.11D-03 2.79D-03 161.2 + 3.73D-03 1.85D-03 + d= 0,ls=0.0,diis 3 -6314.9426674069 -1.37D-03 1.66D-03 7.61D-04 161.5 + 1.17D-03 6.52D-04 + d= 0,ls=0.0,diis 4 -6314.9430599711 -3.93D-04 6.68D-05 4.13D-07 161.7 + 3.36D-05 3.05D-07 + d= 0,ls=0.0,diis 5 -6314.9430603518 -3.81D-07 3.50D-06 3.76D-09 162.0 + 3.38D-06 2.12D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6314.943060351809 + One electron energy = -8692.301709944106 + Coulomb energy = 2543.207605955943 + Exchange-Corr. energy = -165.848956363646 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000065278 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.942526D+01 + MO Center= -7.0D-17, 8.2D-17, 5.2D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.947230 1 Sb dxy 24 0.870509 1 Sb dxz + 26 0.698389 1 Sb dyz 27 0.509996 1 Sb dzz + 22 -0.345754 1 Sb dxx 25 -0.164242 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.218432D+00 + MO Center= 3.4D-16, 3.1D-16, -1.2D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.189168 1 Sb s 3 0.696198 1 Sb s + 2 -0.263868 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.773817D+00 + MO Center= -4.7D-17, 6.8D-16, 1.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.904182 1 Sb py 15 0.633171 1 Sb pz + 11 -0.535741 1 Sb py 13 -0.389255 1 Sb px + 12 -0.375163 1 Sb pz 10 0.230639 1 Sb px + 8 -0.156932 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.773817D+00 + MO Center= -1.2D-16, -9.7D-16, 3.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.984330 1 Sb pz 14 -0.587451 1 Sb py + 12 -0.583230 1 Sb pz 11 0.348073 1 Sb py + 13 0.236571 1 Sb px 9 -0.170843 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.773817D+00 + MO Center= -3.2D-16, 3.4D-17, -2.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.078186 1 Sb px 10 -0.638840 1 Sb px + 14 0.455331 1 Sb py 11 -0.269790 1 Sb py + 7 -0.187133 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.351426D+00 + MO Center= 4.7D-16, -1.3D-16, 8.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.942628 1 Sb dyy 28 0.861656 1 Sb dxx + 25 0.348143 1 Sb dyy 22 -0.318237 1 Sb dxx + 30 0.277758 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.351426D+00 + MO Center= -7.6D-17, 5.7D-16, 1.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.205320 1 Sb dxy 30 1.045920 1 Sb dxz + 32 0.870254 1 Sb dyz 23 -0.445164 1 Sb dxy + 24 -0.386292 1 Sb dxz 26 -0.321413 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.351426D+00 + MO Center= 2.4D-16, -1.9D-16, 2.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.402561 1 Sb dxz 32 -0.999414 1 Sb dyz + 29 -0.544182 1 Sb dxy 24 -0.518011 1 Sb dxz + 26 0.369116 1 Sb dyz 23 0.200984 1 Sb dxy + 33 0.173145 1 Sb dzz 28 -0.161321 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.351426D+00 + MO Center= 6.2D-17, 4.1D-17, -4.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.116788 1 Sb dyz 29 1.039450 1 Sb dxy + 33 -0.574465 1 Sb dzz 26 0.412466 1 Sb dyz + 23 -0.383902 1 Sb dxy 28 0.374975 1 Sb dxx + 27 0.212169 1 Sb dzz 31 0.199490 1 Sb dyy + 30 -0.161029 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.351426D+00 + MO Center= -1.3D-16, -2.6D-16, 5.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.869900 1 Sb dzz 29 0.737680 1 Sb dxy + 32 -0.591388 1 Sb dyz 30 -0.458498 1 Sb dxz + 28 -0.440324 1 Sb dxx 31 -0.429576 1 Sb dyy + 27 -0.321282 1 Sb dzz 23 -0.272449 1 Sb dxy + 26 0.218419 1 Sb dyz 24 0.169338 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-4.940418D-01 + MO Center= -3.6D-15, 6.0D-15, -7.5D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.674636 1 Sb s 4 0.498964 1 Sb s + 6 0.380824 1 Sb s 3 0.236553 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.220389D-01 + MO Center= -3.8D-15, -6.2D-15, -7.3D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.848701 1 Sb py 14 -0.422980 1 Sb py + 18 0.289908 1 Sb pz 20 -0.224066 1 Sb py + 11 0.191047 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-2.220389D-01 + MO Center= -5.0D-15, -5.9D-15, 1.2D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.844997 1 Sb pz 15 -0.421135 1 Sb pz + 17 -0.297941 1 Sb py 21 -0.223088 1 Sb pz + 12 0.190213 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-2.220389D-01 + MO Center= -2.0D-15, -6.3D-15, -5.3D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.891984 1 Sb px 13 -0.444552 1 Sb px + 19 -0.235493 1 Sb px 10 0.200790 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 9.522091D-02 + MO Center= 2.7D-14, -1.2D-13, 9.0D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.919399 1 Sb s 5 -1.911451 1 Sb s + 34 -1.197638 1 Sb dxx 37 -1.197638 1 Sb dyy + 39 -1.197638 1 Sb dzz 28 -0.476885 1 Sb dxx + 31 -0.476885 1 Sb dyy 33 -0.476885 1 Sb dzz + 4 -0.406985 1 Sb s 3 -0.344817 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.281266D-01 + MO Center= 6.6D-16, 2.3D-15, 2.3D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.303823 1 Sb pz 18 1.147818 1 Sb pz + 15 -0.386153 1 Sb pz 20 0.349059 1 Sb py + 17 0.307294 1 Sb py 12 0.167187 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.281266D-01 + MO Center= -1.9D-14, -1.7D-14, -8.6D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.335187 1 Sb px 16 1.175430 1 Sb px + 13 -0.395443 1 Sb px 20 0.192580 1 Sb py + 10 0.171209 1 Sb px 17 0.169538 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.281266D-01 + MO Center= -8.3D-15, 9.7D-14, -1.1D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.289538 1 Sb py 17 1.135243 1 Sb py + 14 -0.381923 1 Sb py 21 -0.346205 1 Sb pz + 18 -0.304781 1 Sb pz 19 -0.197665 1 Sb px + 16 -0.174014 1 Sb px 11 0.165355 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.067435D-01 + MO Center= 3.5D-15, 8.5D-17, -2.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.526560 1 Sb dxz 35 -0.949666 1 Sb dxy + 30 -0.499356 1 Sb dxz 29 0.310647 1 Sb dxy + 38 0.171034 1 Sb dyz 24 0.168444 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.067435D-01 + MO Center= 1.8D-15, 2.2D-14, 1.3D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.535924 1 Sb dxy 36 0.946730 1 Sb dxz + 29 -0.502420 1 Sb dxy 30 -0.309687 1 Sb dxz + 23 0.169477 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.067435D-01 + MO Center= -1.7D-15, 1.6D-14, -7.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.796124 1 Sb dyz 32 -0.587534 1 Sb dyz + 26 0.198188 1 Sb dyz 36 -0.186592 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 2.067435D-01 + MO Center= 1.6D-14, -2.7D-16, -9.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.039173 1 Sb dxx 39 -0.593494 1 Sb dzz + 37 -0.445679 1 Sb dyy 28 -0.339926 1 Sb dxx + 33 0.194139 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 2.067435D-01 + MO Center= -4.6D-16, -3.0D-15, -7.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.942614 1 Sb dyy 39 -0.857264 1 Sb dzz + 31 -0.308341 1 Sb dyy 33 0.280422 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 7.339417D-01 + MO Center= -4.7D-15, 1.8D-14, -9.9D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.861690 1 Sb s 34 -2.619059 1 Sb dxx + 37 -2.619059 1 Sb dyy 39 -2.619059 1 Sb dzz + 28 -1.026295 1 Sb dxx 31 -1.026295 1 Sb dyy + 33 -1.026295 1 Sb dzz 5 0.715084 1 Sb s + 4 -0.468277 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.942288D+01 + MO Center= -4.1D-17, -2.0D-16, 7.6D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.910097 1 Sb dzz 24 -0.560801 1 Sb dxz + 25 -0.523912 1 Sb dyy 22 -0.386185 1 Sb dxx + 26 0.371033 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.211832D+00 + MO Center= 6.9D-17, -8.0D-17, -1.5D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.180934 1 Sb s 3 0.695458 1 Sb s + 2 -0.263777 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.766695D+00 + MO Center= -3.4D-17, -3.5D-16, 1.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.038856 1 Sb py 11 -0.615391 1 Sb py + 15 -0.505548 1 Sb pz 12 0.299473 1 Sb pz + 13 -0.193402 1 Sb px 8 -0.180255 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.766695D+00 + MO Center= 2.6D-16, 7.9D-16, 6.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.970575 1 Sb pz 12 -0.574943 1 Sb pz + 14 0.541279 1 Sb py 13 0.370415 1 Sb px + 11 -0.320639 1 Sb py 10 -0.219424 1 Sb px + 9 -0.168407 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.766695D+00 + MO Center= -1.7D-16, -8.0D-18, -3.5D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.094346 1 Sb px 10 -0.648262 1 Sb px + 15 -0.417866 1 Sb pz 12 0.247533 1 Sb pz + 7 -0.189883 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.340269D+00 + MO Center= 1.4D-17, -2.9D-17, 3.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.914280 1 Sb dzz 28 -0.752830 1 Sb dxx + 29 -0.619772 1 Sb dxy 27 -0.337539 1 Sb dzz + 32 -0.295903 1 Sb dyz 22 0.277934 1 Sb dxx + 30 -0.260210 1 Sb dxz 23 0.228811 1 Sb dxy + 31 -0.161449 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.340269D+00 + MO Center= -5.8D-16, 2.0D-17, 3.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.025550 1 Sb dyy 28 -0.697379 1 Sb dxx + 25 -0.378618 1 Sb dyy 33 -0.328171 1 Sb dzz + 22 0.257462 1 Sb dxx 29 0.231840 1 Sb dxy + 32 -0.191409 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.340269D+00 + MO Center= 3.5D-16, -1.2D-16, -8.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.629623 1 Sb dxy 23 -0.601633 1 Sb dxy + 30 0.474745 1 Sb dxz 33 0.414060 1 Sb dzz + 31 -0.216975 1 Sb dyy 28 -0.197085 1 Sb dxx + 24 -0.175269 1 Sb dxz 27 -0.152865 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.340269D+00 + MO Center= -7.7D-17, -1.2D-16, 4.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.656788 1 Sb dxz 24 -0.611662 1 Sb dxz + 32 0.582980 1 Sb dyz 29 -0.534741 1 Sb dxy + 26 -0.215228 1 Sb dyz 23 0.197419 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.340269D+00 + MO Center= -2.3D-17, 1.9D-16, 3.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.712228 1 Sb dyz 26 -0.632130 1 Sb dyz + 30 -0.586451 1 Sb dxz 24 0.216509 1 Sb dxz + 28 -0.185845 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-3.993234D-01 + MO Center= 7.4D-16, 4.5D-15, 2.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.628499 1 Sb s 4 0.560168 1 Sb s + 6 0.525851 1 Sb s 3 0.238062 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.182326D-01 + MO Center= -1.3D-15, -3.2D-15, 4.6D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.716783 1 Sb py 14 -0.372235 1 Sb py + 20 -0.332405 1 Sb py 16 0.254046 1 Sb px + 18 -0.194058 1 Sb pz 11 0.168539 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-1.182326D-01 + MO Center= -1.0D-14, -5.6D-16, 2.1D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.637340 1 Sb px 18 0.445763 1 Sb pz + 13 -0.330979 1 Sb px 19 -0.295564 1 Sb px + 15 -0.231491 1 Sb pz 21 -0.206721 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-1.182326D-01 + MO Center= 3.1D-15, 1.7D-15, -4.1D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.616127 1 Sb pz 16 -0.381096 1 Sb px + 15 -0.319963 1 Sb pz 17 0.301877 1 Sb py + 21 -0.285726 1 Sb pz 13 0.197908 1 Sb px + 19 0.176731 1 Sb px 14 -0.156769 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.148774D-01 + MO Center= 4.9D-14, -1.5D-13, -1.7D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.980510 1 Sb s 5 -1.904504 1 Sb s + 34 -1.228493 1 Sb dxx 37 -1.228493 1 Sb dyy + 39 -1.228493 1 Sb dzz 28 -0.496540 1 Sb dxx + 31 -0.496540 1 Sb dyy 33 -0.496540 1 Sb dzz + 4 -0.433786 1 Sb s 3 -0.348699 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.608255D-01 + MO Center= 3.0D-14, -2.4D-14, 1.0D-13, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.237103 1 Sb pz 18 1.187031 1 Sb pz + 15 -0.411332 1 Sb pz 19 0.342545 1 Sb px + 16 0.328680 1 Sb px 20 -0.313313 1 Sb py + 17 -0.300631 1 Sb py 12 0.178681 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.608255D-01 + MO Center= -9.8D-14, 5.0D-15, 2.7D-14, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.262889 1 Sb px 16 1.211773 1 Sb px + 13 -0.419906 1 Sb px 21 -0.375272 1 Sb pz + 18 -0.360083 1 Sb pz 10 0.182405 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.608255D-01 + MO Center= 2.2D-14, 1.7D-13, 3.6D-14, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.279670 1 Sb py 17 1.227874 1 Sb py + 14 -0.425486 1 Sb py 21 0.273262 1 Sb pz + 18 0.262202 1 Sb pz 11 0.184829 1 Sb py + 19 0.183575 1 Sb px 16 0.176145 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.800772D-01 + MO Center= 2.1D-16, -2.2D-15, -1.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.760257 1 Sb dyz 32 -0.556906 1 Sb dyz + 36 -0.320671 1 Sb dxz 35 0.247639 1 Sb dxy + 26 0.187235 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 2.800772D-01 + MO Center= 2.1D-15, 4.3D-15, 9.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.739218 1 Sb dxy 29 -0.550250 1 Sb dxy + 36 0.460434 1 Sb dxz 23 0.184997 1 Sb dxy + 38 -0.160804 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 2.800772D-01 + MO Center= 1.1D-15, -1.0D-15, 4.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.716947 1 Sb dxz 30 -0.543204 1 Sb dxz + 35 -0.420156 1 Sb dxy 38 0.371883 1 Sb dyz + 24 0.182628 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 2.800772D-01 + MO Center= 6.4D-16, -6.3D-15, -6.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.928868 1 Sb dzz 37 0.875003 1 Sb dyy + 33 0.293873 1 Sb dzz 31 -0.276831 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 2.800772D-01 + MO Center= 5.0D-15, -2.0D-15, -1.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.041478 1 Sb dxx 37 -0.567390 1 Sb dyy + 39 -0.474088 1 Sb dzz 28 -0.329500 1 Sb dxx + 31 0.179510 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.707914D-01 + MO Center= -4.2D-15, -4.6D-15, -3.4D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.800319 1 Sb s 34 -2.606093 1 Sb dxx + 37 -2.606093 1 Sb dyy 39 -2.606093 1 Sb dzz + 28 -1.020056 1 Sb dxx 31 -1.020056 1 Sb dyy + 33 -1.020056 1 Sb dzz 5 0.721812 1 Sb s + 4 -0.471649 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 4 5 6 7 9 8 13 + overlap 1.000 1.000 0.603 0.784 0.741 1.000 0.757 0.826 0.924 0.750 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 10 14 10 15 17 16 18 20 21 + overlap 0.594 0.695 0.852 0.659 1.000 0.700 0.841 0.857 0.938 0.731 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 23 19 19 24 25 27 26 28 29 30 + overlap 0.742 0.576 0.658 1.000 0.747 0.657 0.866 1.000 0.838 0.940 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 34 33 32 36 35 37 38 39 + overlap 0.848 0.945 0.949 0.989 0.991 0.991 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.54E-4 2.56E-4 2.57E-4 5.15E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 1.2 1.2 1.2 1.2 1.2 1.2 0.25 0.0 0.0 0.0 +dft:xcrho 45 52 70 0.33 0.33 0.34 0.32 0.33 0.34 4.85E-3 0.0 0.0 0.0 +dft:tabcd 45 52 70 0.20 0.21 0.23 0.21 0.22 0.23 3.32E-3 0.0 0.0 0.0 +dft:ebf 45 52 70 5.10E-2 5.42E-2 6.10E-2 5.05E-2 5.32E-2 5.83E-2 8.33E-4 0.0 0.0 0.0 +dft:excf 45 52 70 8.60E-2 9.17E-2 9.80E-2 8.91E-2 9.43E-2 0.10 1.44E-3 0.0 0.0 0.0 +dft:diag 11 11 11 4.00E-3 4.00E-3 4.00E-3 2.82E-3 2.82E-3 2.83E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 3.84E-5 4.12E-5 4.41E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 1.60E-3 1.60E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 4.00E-3 4.75E-3 5.00E-3 5.10E-3 5.10E-3 5.10E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 1.2 1.2 1.2 1.2 1.2 1.2 0.25 0.0 0.0 0.0 +dft:dgemm 76 76 76 3.00E-3 3.75E-3 4.00E-3 4.73E-3 4.82E-3 4.85E-3 6.38E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 6.75E-3 8.00E-3 7.53E-3 7.55E-3 7.55E-3 7.55E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.5 1.5 1.5 1.5 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.34D-04s + + + Task times cpu: 1.5s wall: 1.5s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F T F 0.000000 1.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 162.2 + Time prior to 1st pass: 162.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6322.8615280825 -6.32D+03 1.84D-02 2.73D-01 162.4 + 8.28D-03 2.71D-01 + d= 0,ls=0.0,diis 2 -6322.8731652597 -1.16D-02 8.47D-03 4.64D-03 162.6 + 5.23D-03 2.89D-03 + d= 0,ls=0.0,diis 3 -6322.8754168999 -2.25D-03 2.87D-03 1.88D-03 162.8 + 1.86D-03 1.40D-03 + d= 0,ls=0.0,diis 4 -6322.8765198248 -1.10D-03 1.33D-04 2.23D-06 163.0 + 7.62D-05 1.18D-06 + d= 0,ls=0.0,diis 5 -6322.8765217142 -1.89D-06 2.33D-06 2.46D-10 163.2 + 1.56D-06 7.05D-11 + d= 0,ls=0.0,diis 6 -6322.8765217145 -2.94D-10 2.34D-07 5.69D-12 163.3 + 1.56D-07 2.85D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6322.876521714534 + One electron energy = -8692.591883999046 + Coulomb energy = 2543.525101174859 + Exchange-Corr. energy = -173.809738890346 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000077464 + + Total iterative time = 1.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.931428D+01 + MO Center= 2.5D-17, -6.1D-16, -1.1D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.878298 1 Sb dyy 27 -0.751753 1 Sb dzz + 24 0.409771 1 Sb dxz 26 0.293133 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.113551D+00 + MO Center= -4.7D-16, 5.3D-17, -7.4D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.210448 1 Sb s 3 0.690601 1 Sb s + 2 -0.265485 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.692955D+00 + MO Center= -6.9D-16, 2.6D-16, 3.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.110650 1 Sb pz 12 -0.656900 1 Sb pz + 13 -0.370060 1 Sb px 10 0.218874 1 Sb px + 9 -0.192203 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.692955D+00 + MO Center= -3.0D-17, -1.3D-16, -3.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.133338 1 Sb py 11 -0.670319 1 Sb py + 13 -0.296218 1 Sb px 8 -0.196129 1 Sb py + 10 0.175200 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.692955D+00 + MO Center= 2.8D-16, 7.9D-17, -2.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.071965 1 Sb px 10 -0.634020 1 Sb px + 15 0.372366 1 Sb pz 14 0.293314 1 Sb py + 12 -0.220238 1 Sb pz 7 -0.185508 1 Sb px + 11 -0.173482 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.316962D+00 + MO Center= 1.3D-17, -4.3D-16, 1.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.009465 1 Sb dyy 28 -0.637397 1 Sb dxx + 29 0.473701 1 Sb dxy 25 -0.371672 1 Sb dyy + 33 -0.372068 1 Sb dzz 22 0.234681 1 Sb dxx + 23 -0.174411 1 Sb dxy 30 0.162306 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.316962D+00 + MO Center= 6.5D-16, 7.9D-17, 1.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.391882 1 Sb dxy 28 0.645327 1 Sb dxx + 33 -0.519961 1 Sb dzz 23 -0.512473 1 Sb dxy + 22 -0.237601 1 Sb dxx 27 0.191443 1 Sb dzz + 32 -0.165919 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.316962D+00 + MO Center= 6.7D-16, -4.7D-16, 6.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -1.037875 1 Sb dxz 29 0.945872 1 Sb dxy + 33 0.584950 1 Sb dzz 32 0.567393 1 Sb dyz + 28 -0.417391 1 Sb dxx 24 0.382132 1 Sb dxz + 23 -0.348258 1 Sb dxy 27 -0.215371 1 Sb dzz + 26 -0.208907 1 Sb dyz 31 -0.167558 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.316962D+00 + MO Center= 1.0D-15, -4.7D-16, -3.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.421845 1 Sb dxz 33 0.580295 1 Sb dzz + 29 0.561729 1 Sb dxy 24 -0.523505 1 Sb dxz + 28 -0.332531 1 Sb dxx 31 -0.247765 1 Sb dyy + 27 -0.213657 1 Sb dzz 23 -0.206822 1 Sb dxy + 32 -0.167669 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.316962D+00 + MO Center= -1.6D-16, -7.8D-16, 1.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.732229 1 Sb dyz 26 -0.637784 1 Sb dyz + 30 0.494713 1 Sb dxz 33 -0.199667 1 Sb dzz + 24 -0.182147 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-4.600183D-01 + MO Center= -5.5D-15, -9.7D-16, -1.3D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.672006 1 Sb s 4 0.516720 1 Sb s + 6 0.408116 1 Sb s 3 0.235348 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.038292D-01 + MO Center= -2.0D-16, 2.4D-15, -5.2D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.827459 1 Sb py 14 -0.412783 1 Sb py + 16 0.278939 1 Sb px 20 -0.243029 1 Sb py + 11 0.186047 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-2.038292D-01 + MO Center= -2.2D-16, -2.0D-15, 3.7D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.871340 1 Sb pz 15 -0.434673 1 Sb pz + 21 -0.255918 1 Sb pz 12 0.195913 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-2.038292D-01 + MO Center= -1.2D-14, -4.2D-15, 2.3D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.836600 1 Sb px 13 -0.417343 1 Sb px + 17 -0.273444 1 Sb py 19 -0.245714 1 Sb px + 10 0.188102 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 6.786731D-02 + MO Center= -2.5D-13, -1.3D-13, -1.4D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.868005 1 Sb s 5 -1.919445 1 Sb s + 34 -1.174003 1 Sb dxx 37 -1.174003 1 Sb dyy + 39 -1.174003 1 Sb dzz 28 -0.464417 1 Sb dxx + 31 -0.464417 1 Sb dyy 33 -0.464417 1 Sb dzz + 4 -0.394410 1 Sb s 3 -0.342078 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.079741D-01 + MO Center= 7.4D-15, 2.8D-14, 1.5D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.329607 1 Sb pz 18 1.187780 1 Sb pz + 15 -0.400132 1 Sb pz 12 0.172952 1 Sb pz + 20 0.162998 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.079741D-01 + MO Center= 1.9D-13, 1.9D-13, -3.1D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.946667 1 Sb py 19 0.933891 1 Sb px + 17 0.845687 1 Sb py 16 0.834274 1 Sb px + 14 -0.284890 1 Sb py 13 -0.281045 1 Sb px + 21 -0.207263 1 Sb pz 18 -0.185155 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.079741D-01 + MO Center= 5.9D-14, -8.3D-14, -1.7D-15, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.960350 1 Sb px 20 -0.942625 1 Sb py + 16 0.857911 1 Sb px 17 -0.842076 1 Sb py + 13 -0.289008 1 Sb px 14 0.283674 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.858193D-01 + MO Center= -1.4D-14, -2.2D-14, 3.6D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.814505 1 Sb dzz 35 0.752902 1 Sb dxy + 38 -0.609587 1 Sb dyz 37 0.565446 1 Sb dyy + 36 -0.482931 1 Sb dxz 33 0.263294 1 Sb dzz + 34 0.249060 1 Sb dxx 29 -0.243381 1 Sb dxy + 32 0.197053 1 Sb dyz 31 -0.182784 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 1.858193D-01 + MO Center= -2.2D-15, -6.2D-16, -8.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.972394 1 Sb dxy 38 -0.864886 1 Sb dyz + 39 0.643967 1 Sb dzz 36 -0.547257 1 Sb dxz + 34 -0.400865 1 Sb dxx 29 -0.314333 1 Sb dxy + 32 0.279580 1 Sb dyz 37 -0.243101 1 Sb dyy + 33 -0.208167 1 Sb dzz 30 0.176904 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 1.858193D-01 + MO Center= 1.4D-14, 1.7D-14, -3.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.919763 1 Sb dxx 37 -0.837018 1 Sb dyy + 36 -0.334499 1 Sb dxz 28 -0.297320 1 Sb dxx + 31 0.270572 1 Sb dyy 35 0.193941 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 1.858193D-01 + MO Center= 1.7D-14, 3.8D-15, 1.5D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.615957 1 Sb dxz 35 0.649436 1 Sb dxy + 30 -0.522369 1 Sb dxz 38 -0.423002 1 Sb dyz + 29 -0.209935 1 Sb dxy 24 0.175557 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 1.858193D-01 + MO Center= -2.6D-15, 5.9D-15, -2.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.399203 1 Sb dyz 35 1.135889 1 Sb dxy + 32 -0.452302 1 Sb dyz 29 -0.367184 1 Sb dxy + 26 0.152009 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 6.968484D-01 + MO Center= -1.5D-15, -5.7D-17, -1.3D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.891357 1 Sb s 34 -2.623974 1 Sb dxx + 37 -2.623974 1 Sb dyy 39 -2.623974 1 Sb dzz + 28 -1.015644 1 Sb dxx 31 -1.015644 1 Sb dyy + 33 -1.015644 1 Sb dzz 5 0.681733 1 Sb s + 4 -0.451473 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.931233D+01 + MO Center= -7.5D-16, -6.4D-17, -3.9D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.895896 1 Sb dxx 25 -0.751104 1 Sb dyy + 23 0.373845 1 Sb dxy 26 0.208730 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.108544D+00 + MO Center= -6.6D-16, 1.4D-16, -8.2D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.201159 1 Sb s 3 0.689694 1 Sb s + 2 -0.265415 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.687851D+00 + MO Center= -1.3D-16, -3.4D-17, 6.4D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.144932 1 Sb pz 12 -0.676988 1 Sb pz + 14 0.250798 1 Sb py 9 -0.198066 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.687851D+00 + MO Center= -3.5D-16, -5.7D-16, -8.6D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.091260 1 Sb py 11 -0.645252 1 Sb py + 13 0.367276 1 Sb px 15 -0.224069 1 Sb pz + 10 -0.217167 1 Sb px 8 -0.188781 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.687851D+00 + MO Center= 8.1D-16, 3.3D-17, -1.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.113048 1 Sb px 10 -0.658136 1 Sb px + 14 -0.349569 1 Sb py 11 0.206697 1 Sb py + 7 -0.192550 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.307489D+00 + MO Center= -4.2D-17, 1.2D-16, -3.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.629298 1 Sb dxy 23 -0.599676 1 Sb dxy + 31 0.475025 1 Sb dyy 28 -0.255446 1 Sb dxx + 32 0.243785 1 Sb dyz 33 -0.219579 1 Sb dzz + 25 -0.174837 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.307489D+00 + MO Center= -3.1D-16, -3.6D-16, 2.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.942767 1 Sb dyy 29 -0.772677 1 Sb dxy + 28 -0.529955 1 Sb dxx 33 -0.412812 1 Sb dzz + 25 -0.346993 1 Sb dyy 32 -0.337687 1 Sb dyz + 23 0.284390 1 Sb dxy 22 0.195054 1 Sb dxx + 27 0.151939 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.307489D+00 + MO Center= 1.4D-16, 1.4D-19, 1.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.819455 1 Sb dxz 24 -0.669665 1 Sb dxz + 32 -0.198770 1 Sb dyz 29 0.150053 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.307489D+00 + MO Center= 1.8D-17, 9.1D-17, -5.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.134052 1 Sb dyz 33 -0.758230 1 Sb dzz + 28 0.636481 1 Sb dxx 26 -0.417397 1 Sb dyz + 27 0.279073 1 Sb dzz 30 0.261040 1 Sb dxz + 22 -0.234262 1 Sb dxx 29 -0.233100 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.307489D+00 + MO Center= -6.0D-17, -2.1D-16, -1.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.378111 1 Sb dyz 28 -0.615652 1 Sb dxx + 33 0.575000 1 Sb dzz 26 -0.507225 1 Sb dyz + 29 -0.264092 1 Sb dxy 22 0.226596 1 Sb dxx + 27 -0.211633 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.991225D-01 + MO Center= -1.6D-14, -3.0D-15, -1.4D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.638354 1 Sb s 4 0.560621 1 Sb s + 6 0.488763 1 Sb s 3 0.236367 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.449233D-01 + MO Center= -1.6D-14, -2.1D-14, 1.1D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.780765 1 Sb py 14 -0.396939 1 Sb py + 20 -0.306755 1 Sb py 16 -0.215634 1 Sb px + 11 0.179030 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-1.449233D-01 + MO Center= -1.9D-15, 3.2D-15, -1.1D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.749112 1 Sb px 13 -0.380847 1 Sb px + 18 -0.307002 1 Sb pz 19 -0.294319 1 Sb px + 10 0.171772 1 Sb px 15 0.156079 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-1.449233D-01 + MO Center= -1.9D-15, 7.5D-16, 6.5D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.749561 1 Sb pz 15 -0.381075 1 Sb pz + 21 -0.294495 1 Sb pz 16 0.264566 1 Sb px + 17 0.214070 1 Sb py 12 0.171875 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 9.736588D-02 + MO Center= 1.4D-13, -1.3D-13, -5.3D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.977495 1 Sb s 5 -1.893216 1 Sb s + 34 -1.226929 1 Sb dxx 37 -1.226929 1 Sb dyy + 39 -1.226929 1 Sb dzz 28 -0.505337 1 Sb dxx + 31 -0.505337 1 Sb dyy 33 -0.505337 1 Sb dzz + 4 -0.447730 1 Sb s 3 -0.346871 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.355931D-01 + MO Center= 6.4D-15, -4.9D-16, 2.7D-14, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.293449 1 Sb pz 18 1.207438 1 Sb pz + 15 -0.412422 1 Sb pz 19 0.309880 1 Sb px + 16 0.289274 1 Sb px 12 0.178472 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.355931D-01 + MO Center= -1.1D-13, 1.3D-13, 3.2D-14, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.041396 1 Sb py 17 0.972146 1 Sb py + 19 -0.793104 1 Sb px 16 -0.740364 1 Sb px + 14 -0.332054 1 Sb py 13 0.252885 1 Sb px + 21 0.245487 1 Sb pz 18 0.229163 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.355931D-01 + MO Center= -1.1D-14, -1.8D-14, 5.0D-15, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.024082 1 Sb px 16 0.955983 1 Sb px + 20 0.827363 1 Sb py 17 0.772346 1 Sb py + 13 -0.326533 1 Sb px 14 -0.263808 1 Sb py + 21 -0.201270 1 Sb pz 18 -0.187886 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.473027D-01 + MO Center= 2.9D-15, -3.5D-15, 6.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.018667 1 Sb dzz 37 -0.698865 1 Sb dyy + 33 -0.321669 1 Sb dzz 34 -0.319802 1 Sb dxx + 31 0.220684 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 2.473027D-01 + MO Center= 1.6D-14, 2.7D-14, -1.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.945647 1 Sb dxx 37 -0.737612 1 Sb dyy + 36 -0.414818 1 Sb dxz 38 0.350221 1 Sb dyz + 28 -0.298611 1 Sb dxx 31 0.232919 1 Sb dyy + 39 -0.208035 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 2.473027D-01 + MO Center= 7.5D-15, -3.5D-15, -3.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.644575 1 Sb dxy 29 -0.519314 1 Sb dxy + 38 -0.504240 1 Sb dyz 36 0.472119 1 Sb dxz + 23 0.174116 1 Sb dxy 32 0.159226 1 Sb dyz + 34 0.150106 1 Sb dxx + + Vector 35 Occ=0.000000D+00 E= 2.473027D-01 + MO Center= 4.9D-15, -2.8D-15, 7.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.632523 1 Sb dxz 35 -0.608946 1 Sb dxy + 30 -0.515509 1 Sb dxz 34 0.237278 1 Sb dxx + 38 -0.227717 1 Sb dyz 29 0.192289 1 Sb dxy + 24 0.172840 1 Sb dxz 37 -0.157651 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 2.473027D-01 + MO Center= 7.2D-16, 3.5D-15, 7.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.682779 1 Sb dyz 32 -0.531378 1 Sb dyz + 36 0.447257 1 Sb dxz 35 0.425861 1 Sb dxy + 26 0.178161 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 7.384185D-01 + MO Center= -1.8D-14, 8.8D-15, -3.7D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.796383 1 Sb s 34 -2.599382 1 Sb dxx + 37 -2.599382 1 Sb dyy 39 -2.599382 1 Sb dzz + 28 -0.995434 1 Sb dxx 31 -0.995434 1 Sb dyy + 33 -0.995434 1 Sb dzz 5 0.697232 1 Sb s + 4 -0.428787 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 9 9 10 + overlap 1.000 1.000 0.826 0.722 0.713 1.000 0.827 0.667 0.735 0.770 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 13 12 10 15 16 17 18 20 19 + overlap 0.825 0.875 0.994 0.622 1.000 0.927 0.827 0.826 0.754 0.589 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 21 22 24 25 27 26 28 29 31 + overlap 0.500 0.845 0.771 1.000 0.781 0.864 0.830 1.000 0.975 0.993 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 32 33 35 36 37 38 39 + overlap 0.968 0.824 0.554 0.952 0.746 0.864 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 3.14E-4 3.18E-4 3.21E-4 5.35E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:xcrho 42 63 84 0.17 0.18 0.18 0.18 0.18 0.19 2.24E-3 0.0 0.0 0.0 +dft:tabcd 42 63 84 0.24 0.24 0.25 0.24 0.25 0.25 2.98E-3 0.0 0.0 0.0 +dft:ebf 42 63 84 6.30E-2 6.65E-2 6.90E-2 6.15E-2 6.42E-2 6.66E-2 7.93E-4 0.0 0.0 0.0 +dft:excf 42 63 84 1.60E-2 1.72E-2 1.90E-2 1.63E-2 1.73E-2 1.78E-2 2.11E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 3.30E-3 3.30E-3 3.31E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.79E-5 5.03E-5 5.32E-5 8.86E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 2.00E-3 3.00E-3 1.94E-3 1.95E-3 1.95E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 4.75E-3 6.00E-3 6.16E-3 6.16E-3 6.16E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 4.00E-3 5.00E-3 5.67E-3 5.78E-3 5.83E-3 6.40E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 5.25E-3 6.00E-3 7.19E-3 7.21E-3 7.21E-3 7.21E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.21D-04s + + + Task times cpu: 1.3s wall: 1.4s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.071730 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 0.576727 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F T T 0.000000 1.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + KT2 Method XC Functional + Slater Exchange Functional 1.072 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 0.577 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 163.5 + Time prior to 1st pass: 163.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6331.9831057206 -6.33D+03 2.33D-02 6.63D-01 163.7 + 1.45D-02 6.66D-01 + d= 0,ls=0.0,diis 2 -6331.9991853864 -1.61D-02 1.08D-02 9.46D-03 163.9 + 7.25D-03 6.70D-03 + d= 0,ls=0.0,diis 3 -6332.0033412598 -4.16D-03 3.61D-03 2.85D-03 164.1 + 2.45D-03 2.15D-03 + d= 0,ls=0.0,diis 4 -6332.0049455248 -1.60D-03 3.91D-05 2.27D-07 164.3 + 2.28D-05 1.47D-07 + d= 0,ls=0.0,diis 5 -6332.0049456921 -1.67D-07 3.87D-06 1.43D-09 164.5 + 2.27D-06 6.13D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6332.004945692086 + One electron energy = -8694.815213282036 + Coulomb energy = 2545.845329451148 + Exchange-Corr. energy = -183.035061861198 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000069234 + + Total iterative time = 1.0s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.949783D+01 + MO Center= 5.9D-16, -4.6D-16, -6.5D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.923725 1 Sb dzz 22 -0.609317 1 Sb dxx + 26 0.508356 1 Sb dyz 25 -0.314408 1 Sb dyy + 24 0.207413 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.162117D+00 + MO Center= -8.0D-16, 1.3D-15, -1.0D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.247135 1 Sb s 3 0.684323 1 Sb s + 2 -0.266891 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.737957D+00 + MO Center= -4.3D-16, 6.0D-16, -1.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.903431 1 Sb pz 14 0.617733 1 Sb py + 12 -0.532424 1 Sb pz 13 0.425540 1 Sb px + 11 -0.364052 1 Sb py 10 -0.250786 1 Sb px + 9 -0.155352 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.737957D+00 + MO Center= -3.1D-16, -1.0D-15, 5.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.971955 1 Sb py 15 -0.658799 1 Sb pz + 11 -0.572808 1 Sb py 12 0.388254 1 Sb pz + 8 -0.167136 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.737957D+00 + MO Center= 1.7D-16, 3.1D-16, -4.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.094363 1 Sb px 10 -0.644947 1 Sb px + 15 -0.358694 1 Sb pz 14 -0.229290 1 Sb py + 12 0.211391 1 Sb pz 7 -0.188185 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.349866D+00 + MO Center= 9.7D-16, 4.5D-16, 7.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.049140 1 Sb dxx 31 -0.595077 1 Sb dyy + 33 -0.454063 1 Sb dzz 22 -0.384151 1 Sb dxx + 29 0.245509 1 Sb dxy 25 0.217892 1 Sb dyy + 27 0.166259 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.349866D+00 + MO Center= 1.2D-16, 9.0D-17, 8.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.262385 1 Sb dxy 33 0.683302 1 Sb dzz + 31 -0.521774 1 Sb dyy 30 0.494907 1 Sb dxz + 23 -0.462232 1 Sb dxy 27 -0.250196 1 Sb dzz + 25 0.191051 1 Sb dyy 24 -0.181214 1 Sb dxz + 28 -0.161528 1 Sb dxx 32 -0.159272 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.349866D+00 + MO Center= -5.2D-17, -5.9D-16, -3.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -1.038940 1 Sb dxz 29 1.013421 1 Sb dxy + 32 -0.854171 1 Sb dyz 24 0.380416 1 Sb dxz + 33 -0.374359 1 Sb dzz 23 -0.371072 1 Sb dxy + 31 0.372877 1 Sb dyy 26 0.312761 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.349866D+00 + MO Center= 7.9D-16, -8.2D-16, -2.2D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.369174 1 Sb dyz 30 -1.146103 1 Sb dxz + 26 -0.501334 1 Sb dyz 24 0.419655 1 Sb dxz + 29 0.252860 1 Sb dxy 33 0.205022 1 Sb dzz + 31 -0.166084 1 Sb dyy + + Vector 23 Occ=1.000000D+00 E=-1.349866D+00 + MO Center= 2.9D-15, 1.8D-15, -3.2D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.871365 1 Sb dyz 30 0.865947 1 Sb dxz + 29 0.805944 1 Sb dxy 31 0.581790 1 Sb dyy + 33 -0.525559 1 Sb dzz 26 -0.319057 1 Sb dyz + 24 -0.317073 1 Sb dxz 23 -0.295103 1 Sb dxy + 25 -0.213027 1 Sb dyy 27 0.192438 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.661013D-01 + MO Center= -1.9D-14, 2.0D-14, -1.7D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.670849 1 Sb s 4 0.540959 1 Sb s + 6 0.390112 1 Sb s 3 0.234021 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.081820D-01 + MO Center= -5.0D-15, 8.6D-15, -6.3D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.690711 1 Sb py 16 0.568454 1 Sb px + 14 -0.340474 1 Sb py 13 -0.280209 1 Sb px + 20 -0.189039 1 Sb py 19 -0.155579 1 Sb px + 11 0.152669 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-2.081820D-01 + MO Center= -5.1D-15, 1.1D-14, 1.4D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.894441 1 Sb pz 15 -0.440899 1 Sb pz + 21 -0.244797 1 Sb pz 12 0.197700 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-2.081820D-01 + MO Center= 2.5D-16, -1.5D-14, -4.0D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.690569 1 Sb px 17 -0.568564 1 Sb py + 13 -0.340404 1 Sb px 14 0.280263 1 Sb py + 19 -0.189000 1 Sb px 20 0.155609 1 Sb py + 10 0.152638 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 6.730318D-02 + MO Center= -4.8D-13, 4.0D-15, -1.3D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.844848 1 Sb s 5 -1.911709 1 Sb s + 34 -1.163582 1 Sb dxx 37 -1.163582 1 Sb dyy + 39 -1.163582 1 Sb dzz 28 -0.468508 1 Sb dxx + 31 -0.468508 1 Sb dyy 33 -0.468508 1 Sb dzz + 4 -0.404388 1 Sb s 3 -0.339478 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.069435D-01 + MO Center= 6.2D-15, 2.3D-14, 1.4D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.324230 1 Sb pz 18 1.171433 1 Sb pz + 15 -0.390701 1 Sb pz 20 0.253728 1 Sb py + 17 0.224452 1 Sb py 12 0.168003 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.069435D-01 + MO Center= 1.7D-14, 5.5D-14, -1.0D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.308663 1 Sb py 17 1.157661 1 Sb py + 14 -0.386108 1 Sb py 21 -0.254054 1 Sb pz + 18 -0.224740 1 Sb pz 19 0.203193 1 Sb px + 16 0.179747 1 Sb px 11 0.166028 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.069435D-01 + MO Center= 4.7D-13, -7.5D-14, 6.3D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.332920 1 Sb px 16 1.179120 1 Sb px + 13 -0.393265 1 Sb px 20 -0.203599 1 Sb py + 17 -0.180107 1 Sb py 10 0.169105 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 1.814994D-01 + MO Center= 3.6D-18, 8.3D-16, 4.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.916558 1 Sb dyy 39 -0.888153 1 Sb dzz + 31 -0.291248 1 Sb dyy 33 0.282222 1 Sb dzz + + Vector 33 Occ=0.000000D+00 E= 1.814994D-01 + MO Center= 1.8D-14, -1.8D-14, -3.9D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.039562 1 Sb dxx 39 -0.546126 1 Sb dzz + 37 -0.493436 1 Sb dyy 28 -0.330334 1 Sb dxx + 33 0.173538 1 Sb dzz 31 0.156795 1 Sb dyy + + Vector 34 Occ=0.000000D+00 E= 1.814994D-01 + MO Center= -1.1D-14, -6.5D-15, 5.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.524550 1 Sb dxy 38 -0.938850 1 Sb dyz + 29 -0.484445 1 Sb dxy 32 0.298331 1 Sb dyz + 36 0.199941 1 Sb dxz 23 0.161769 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 1.814994D-01 + MO Center= 3.4D-16, -1.1D-17, 3.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.775318 1 Sb dxz 30 -0.564129 1 Sb dxz + 38 0.329775 1 Sb dyz 24 0.188378 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 1.814994D-01 + MO Center= 1.4D-15, -1.1D-14, 1.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.507079 1 Sb dyz 35 0.958672 1 Sb dxy + 32 -0.478893 1 Sb dyz 29 -0.304630 1 Sb dxy + 36 -0.263271 1 Sb dxz 26 0.159915 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 6.925622D-01 + MO Center= 3.7D-15, 2.1D-15, -6.5D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.902320 1 Sb s 34 -2.622072 1 Sb dxx + 37 -2.622072 1 Sb dyy 39 -2.622072 1 Sb dzz + 28 -0.996022 1 Sb dxx 31 -0.996022 1 Sb dyy + 33 -0.996022 1 Sb dzz 5 0.651499 1 Sb s + 4 -0.418612 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.949572D+01 + MO Center= 3.7D-17, -3.9D-17, -2.9D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.945714 1 Sb dzz 22 -0.722820 1 Sb dxx + 25 -0.222894 1 Sb dyy 26 -0.174374 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.156593D+00 + MO Center= -6.6D-16, 9.6D-16, -1.3D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.237560 1 Sb s 3 0.683453 1 Sb s + 2 -0.266844 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.732181D+00 + MO Center= -3.6D-16, -1.9D-16, -5.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.168951 1 Sb py 11 -0.688678 1 Sb py + 8 -0.200928 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.732181D+00 + MO Center= 2.6D-16, 3.7D-16, 9.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.086272 1 Sb pz 12 -0.639969 1 Sb pz + 13 0.434490 1 Sb px 10 -0.255976 1 Sb px + 9 -0.186716 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.732181D+00 + MO Center= -8.4D-17, 6.1D-16, -1.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.088665 1 Sb px 10 -0.641379 1 Sb px + 15 -0.440454 1 Sb pz 12 0.259490 1 Sb pz + 7 -0.187128 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.338398D+00 + MO Center= 6.5D-17, -4.5D-16, 1.3D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.949783 1 Sb dyy 28 0.891444 1 Sb dxx + 25 0.347630 1 Sb dyy 22 -0.326278 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.338398D+00 + MO Center= -5.7D-16, 3.5D-16, 5.5D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.043458 1 Sb dzz 28 -0.565978 1 Sb dxx + 31 -0.477481 1 Sb dyy 27 -0.381917 1 Sb dzz + 32 0.268627 1 Sb dyz 30 0.257656 1 Sb dxz + 22 0.207154 1 Sb dxx 25 0.174763 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.338398D+00 + MO Center= -5.7D-17, 4.8D-16, 6.4D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.472937 1 Sb dxz 29 1.087007 1 Sb dxy + 24 -0.539110 1 Sb dxz 23 -0.397856 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.338398D+00 + MO Center= -7.8D-17, -4.2D-16, 3.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.467471 1 Sb dxy 30 -1.078590 1 Sb dxz + 23 -0.537110 1 Sb dxy 24 0.394775 1 Sb dxz + 32 0.272490 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.338398D+00 + MO Center= -1.1D-16, -2.5D-16, 4.5D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.804462 1 Sb dyz 26 -0.660452 1 Sb dyz + 29 -0.278523 1 Sb dxy 33 -0.160332 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.865930D-01 + MO Center= -1.5D-14, 1.4D-14, -1.0D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646719 1 Sb s 4 0.598293 1 Sb s + 6 0.469485 1 Sb s 3 0.238103 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.271143D-01 + MO Center= -7.1D-15, -4.1D-15, -5.7D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.667525 1 Sb py 18 0.490991 1 Sb pz + 14 -0.334160 1 Sb py 15 -0.245788 1 Sb pz + 20 -0.240850 1 Sb py 21 -0.177155 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.271143D-01 + MO Center= -2.7D-15, -1.1D-14, 1.1D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.674677 1 Sb pz 17 -0.444518 1 Sb py + 15 -0.337741 1 Sb pz 21 -0.243430 1 Sb pz + 16 0.235376 1 Sb px 14 0.222524 1 Sb py + 20 0.160387 1 Sb py 12 0.151474 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-1.271143D-01 + MO Center= -4.8D-14, 3.1D-14, 6.3D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.794519 1 Sb px 13 -0.397733 1 Sb px + 19 -0.286670 1 Sb px 17 0.254954 1 Sb py + 10 0.178380 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.161180D-01 + MO Center= -3.0D-13, 7.0D-13, 3.0D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.967468 1 Sb s 5 -1.874698 1 Sb s + 34 -1.221653 1 Sb dxx 37 -1.221653 1 Sb dyy + 39 -1.221653 1 Sb dzz 28 -0.517749 1 Sb dxx + 31 -0.517749 1 Sb dyy 33 -0.517749 1 Sb dzz + 4 -0.467628 1 Sb s 3 -0.343787 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.505049D-01 + MO Center= -1.4D-13, -5.8D-13, -3.1D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.143237 1 Sb py 17 1.052916 1 Sb py + 21 0.626875 1 Sb pz 18 0.577349 1 Sb pz + 14 -0.355431 1 Sb py 19 0.293616 1 Sb px + 16 0.270419 1 Sb px 15 -0.194895 1 Sb pz + 11 0.152957 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.505049D-01 + MO Center= -3.0D-15, -1.7D-14, 2.8D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.179910 1 Sb pz 18 1.086691 1 Sb pz + 20 -0.615920 1 Sb py 17 -0.567259 1 Sb py + 15 -0.366833 1 Sb pz 14 0.191489 1 Sb py + 12 0.157863 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.505049D-01 + MO Center= 4.5D-13, -1.1D-13, -1.1D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.298204 1 Sb px 16 1.195640 1 Sb px + 13 -0.403610 1 Sb px 20 -0.315952 1 Sb py + 17 -0.290990 1 Sb py 10 0.173690 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.674645D-01 + MO Center= -2.1D-14, -4.2D-15, 2.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.042491 1 Sb dzz 37 -0.527920 1 Sb dyy + 34 -0.514571 1 Sb dxx 33 -0.321734 1 Sb dzz + 31 0.162927 1 Sb dyy 28 0.158807 1 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.674645D-01 + MO Center= 7.8D-14, -9.4D-15, 1.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.906559 1 Sb dxx 37 -0.898193 1 Sb dyy + 28 -0.279782 1 Sb dxx 31 0.277200 1 Sb dyy + + Vector 34 Occ=0.000000D+00 E= 2.674645D-01 + MO Center= 1.7D-15, -2.9D-15, -6.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.203202 1 Sb dyz 36 1.073694 1 Sb dxz + 35 0.811361 1 Sb dxy 32 -0.371332 1 Sb dyz + 30 -0.331363 1 Sb dxz 29 -0.250402 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.674645D-01 + MO Center= 8.2D-15, -3.0D-16, -1.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.597181 1 Sb dxy 36 -0.725208 1 Sb dxz + 29 -0.492922 1 Sb dxy 38 -0.427855 1 Sb dyz + 30 0.223814 1 Sb dxz 23 0.164109 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.674645D-01 + MO Center= 3.6D-15, -2.3D-15, 2.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -1.275769 1 Sb dyz 36 1.257991 1 Sb dxz + 32 0.393728 1 Sb dyz 30 -0.388241 1 Sb dxz + 35 0.228389 1 Sb dxy + + Vector 37 Occ=0.000000D+00 E= 7.525843D-01 + MO Center= 2.0D-15, -5.2D-15, -3.8D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.795523 1 Sb s 34 -2.593444 1 Sb dxx + 37 -2.593444 1 Sb dyy 39 -2.593444 1 Sb dzz + 28 -0.966917 1 Sb dxx 31 -0.966917 1 Sb dyy + 33 -0.966917 1 Sb dzz 5 0.657312 1 Sb s + 4 -0.384002 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 9 8 7 10 + overlap 1.000 1.000 0.869 0.718 0.803 1.000 0.880 0.939 0.937 0.940 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 12 14 15 17 16 18 19 20 + overlap 0.840 0.767 0.862 0.906 1.000 0.794 0.781 0.986 0.865 0.638 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 23 21 24 27 26 25 28 30 29 + overlap 0.684 0.660 0.697 1.000 0.835 0.807 0.647 1.000 0.778 0.774 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 35 34 34 37 38 39 + overlap 0.995 0.855 0.853 0.827 0.697 0.707 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7507 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.66E-4 2.67E-4 2.69E-4 5.38E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.94 0.95 0.95 0.95 0.95 0.95 0.19 0.0 0.0 0.0 +dft:xcrho 45 52 60 0.15 0.15 0.15 0.15 0.15 0.16 2.62E-3 0.0 0.0 0.0 +dft:tabcd 44 52 60 0.20 0.20 0.22 0.20 0.21 0.22 3.61E-3 0.0 0.0 0.0 +dft:ebf 45 52 60 4.90E-2 5.27E-2 5.80E-2 5.10E-2 5.33E-2 5.86E-2 9.77E-4 0.0 0.0 0.0 +dft:excf 44 52 60 1.20E-2 1.37E-2 1.60E-2 1.34E-2 1.43E-2 1.55E-2 2.59E-4 0.0 0.0 0.0 +dft:diag 11 11 11 3.00E-3 3.00E-3 3.00E-3 2.80E-3 2.80E-3 2.80E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.03E-5 4.29E-5 4.60E-5 9.20E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 1.00E-3 1.00E-3 1.00E-3 1.61E-3 1.61E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 5.17E-3 5.17E-3 5.18E-3 1.04E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.94 0.95 0.95 0.95 0.95 0.95 0.19 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.00E-3 4.00E-3 4.77E-3 4.86E-3 4.90E-3 6.45E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 6.25E-3 7.00E-3 7.14E-3 7.16E-3 7.16E-3 7.16E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 0.0 0.0 0.0 +dft:total 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.34D-04s - Task times cpu: 16.1s wall: 16.2s - - + Task times cpu: 1.2s wall: 1.2s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.280000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F T T F 0.000000 0.720000 + 29 F F F F T 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 T T F F F 1.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d int_init: cando_txs set to always be F Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M05 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + M05 metaGGA Exchange Functional 0.720 + M05 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 164.7 + Time prior to 1st pass: 164.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.1421363328 -6.32D+03 1.66D-02 1.66D-01 165.0 + 9.49D-03 1.57D-01 + d= 0,ls=0.0,diis 2 -6315.1569262128 -1.48D-02 3.66D-03 2.36D-03 165.2 + 2.22D-03 1.47D-03 + d= 0,ls=0.0,diis 3 -6315.1578273266 -9.01D-04 1.22D-03 3.05D-04 165.4 + 7.05D-04 2.76D-04 + d= 0,ls=0.0,diis 4 -6315.1579738044 -1.46D-04 8.39D-05 9.55D-07 165.7 + 1.38D-04 9.09D-07 + d= 0,ls=0.0,diis 5 -6315.1579748260 -1.02D-06 1.04D-05 6.58D-09 165.9 + 5.72D-05 5.19D-08 + d= 0,ls=0.0,diis 6 -6315.1579748850 -5.90D-08 2.34D-06 6.95D-10 166.1 + 6.82D-06 5.85D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.157974885009 + One electron energy = -8692.369993810034 + Coulomb energy = 2543.289652759286 + Exchange-Corr. energy = -166.077633834260 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000066287 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.969900D+01 + MO Center= -7.7D-17, -1.0D-16, 1.7D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.935636 1 Sb dzz 25 -0.623281 1 Sb dyy + 23 0.359921 1 Sb dxy 22 -0.312355 1 Sb dxx + 26 0.299307 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.366412D+00 + MO Center= -7.6D-16, -2.1D-16, 5.9D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.178772 1 Sb s 3 0.697892 1 Sb s + 2 -0.262245 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.895504D+00 + MO Center= -3.1D-16, -1.1D-16, 2.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.124721 1 Sb pz 12 -0.664067 1 Sb pz + 13 -0.291671 1 Sb px 9 -0.194263 1 Sb pz + 10 0.172211 1 Sb px 14 -0.162338 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.895504D+00 + MO Center= -1.2D-16, 5.4D-17, 5.9D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.087007 1 Sb py 11 -0.641799 1 Sb py + 13 0.363063 1 Sb px 15 0.251046 1 Sb pz + 10 -0.214362 1 Sb px 8 -0.187749 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.895504D+00 + MO Center= 4.7D-16, -3.5D-16, 1.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.076818 1 Sb px 10 -0.635783 1 Sb px + 14 -0.410470 1 Sb py 11 0.242353 1 Sb py + 15 0.220003 1 Sb pz 7 -0.185989 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.420618D+00 + MO Center= -6.2D-16, -9.4D-16, 2.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.009444 1 Sb dyy 28 -0.715899 1 Sb dxx + 32 -0.395015 1 Sb dyz 25 -0.370712 1 Sb dyy + 33 -0.293545 1 Sb dzz 22 0.262909 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.420618D+00 + MO Center= 6.7D-16, 3.7D-16, 6.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.186926 1 Sb dyz 30 0.814626 1 Sb dxz + 28 -0.570729 1 Sb dxx 33 0.572387 1 Sb dzz + 26 -0.435891 1 Sb dyz 24 -0.299166 1 Sb dxz + 22 0.209596 1 Sb dxx 27 -0.210206 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.420618D+00 + MO Center= 6.1D-16, -2.0D-16, -4.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.086543 1 Sb dxy 32 -0.709476 1 Sb dyz + 33 0.702324 1 Sb dzz 28 -0.449121 1 Sb dxx + 30 -0.435216 1 Sb dxz 23 -0.399026 1 Sb dxy + 26 0.260551 1 Sb dyz 27 -0.257924 1 Sb dzz + 31 -0.253202 1 Sb dyy 22 0.164937 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.420618D+00 + MO Center= 2.0D-16, -1.6D-16, -1.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.592420 1 Sb dxz 32 -0.777119 1 Sb dyz + 24 -0.584806 1 Sb dxz 29 0.399020 1 Sb dxy + 26 0.285392 1 Sb dyz 28 0.171838 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.420618D+00 + MO Center= -2.4D-16, 5.3D-16, -5.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.428047 1 Sb dxy 32 0.848177 1 Sb dyz + 23 -0.524441 1 Sb dxy 33 -0.457869 1 Sb dzz + 26 -0.311487 1 Sb dyz 28 0.247023 1 Sb dxx + 31 0.210846 1 Sb dyy 27 0.168150 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.112726D-01 + MO Center= -5.8D-15, -1.5D-15, 6.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.679235 1 Sb s 4 0.442074 1 Sb s + 6 0.323425 1 Sb s 3 0.228535 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.302317D-01 + MO Center= 5.2D-15, 7.5D-15, 4.8D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.874229 1 Sb py 14 -0.431861 1 Sb py + 20 -0.232942 1 Sb py 18 -0.210069 1 Sb pz + 11 0.194012 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-2.302317D-01 + MO Center= -4.4D-15, -5.8D-15, -4.0D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.702427 1 Sb pz 16 -0.532380 1 Sb px + 15 -0.346992 1 Sb pz 13 0.262991 1 Sb px + 21 -0.187165 1 Sb pz 17 0.178389 1 Sb py + 12 0.155885 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-2.302317D-01 + MO Center= 3.1D-14, -8.2D-15, 2.9D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.724553 1 Sb px 18 0.520694 1 Sb pz + 13 -0.357923 1 Sb px 15 -0.257218 1 Sb pz + 19 -0.193060 1 Sb px 10 0.160795 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.260306D-01 + MO Center= 4.4D-14, -5.8D-13, 4.0D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.226150 1 Sb s 5 -1.869285 1 Sb s + 34 -1.337565 1 Sb dxx 37 -1.337565 1 Sb dyy + 39 -1.337565 1 Sb dzz 28 -0.536108 1 Sb dxx + 31 -0.536108 1 Sb dyy 33 -0.536108 1 Sb dzz + 4 -0.441052 1 Sb s 3 -0.344783 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.417082D-01 + MO Center= -1.2D-14, 7.4D-14, -5.0D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.333295 1 Sb pz 18 1.175198 1 Sb pz + 15 -0.392454 1 Sb pz 20 -0.203838 1 Sb py + 17 -0.179667 1 Sb py 12 0.169028 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.417082D-01 + MO Center= 1.9D-13, 4.1D-13, 6.0D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.207454 1 Sb py 17 1.064279 1 Sb py + 19 0.579076 1 Sb px 16 0.510412 1 Sb px + 14 -0.355413 1 Sb py 13 -0.170450 1 Sb px + 21 0.166432 1 Sb pz 11 0.153075 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.417082D-01 + MO Center= -2.0D-13, 1.1D-13, 3.7D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.218152 1 Sb px 16 1.073709 1 Sb px + 20 -0.566991 1 Sb py 17 -0.499760 1 Sb py + 13 -0.358562 1 Sb px 14 0.166893 1 Sb py + 10 0.154431 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.374786D-01 + MO Center= 1.3D-15, -7.6D-15, -2.4D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.710499 1 Sb dxz 35 0.571379 1 Sb dxy + 30 -0.545812 1 Sb dxz 24 0.182813 1 Sb dxz + 29 -0.182324 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 2.374786D-01 + MO Center= -1.3D-14, 1.2D-14, -8.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.529585 1 Sb dxy 38 0.842677 1 Sb dyz + 29 -0.488083 1 Sb dxy 36 -0.461241 1 Sb dxz + 32 -0.268894 1 Sb dyz 23 0.163478 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.374786D-01 + MO Center= 6.1D-17, -9.0D-16, -8.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.594436 1 Sb dyz 35 -0.772266 1 Sb dxy + 32 -0.508777 1 Sb dyz 36 0.351967 1 Sb dxz + 29 0.246426 1 Sb dxy 26 0.170409 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.374786D-01 + MO Center= -3.0D-14, -1.5D-14, 2.4D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.028239 1 Sb dxx 39 -0.664615 1 Sb dzz + 37 -0.363623 1 Sb dyy 28 -0.328106 1 Sb dxx + 33 0.212075 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 2.374786D-01 + MO Center= 6.5D-16, 2.1D-15, -5.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.977382 1 Sb dyy 39 -0.803603 1 Sb dzz + 31 -0.311878 1 Sb dyy 33 0.256426 1 Sb dzz + 34 -0.173780 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.772826D-01 + MO Center= 8.2D-16, -2.9D-15, 3.3D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.618889 1 Sb s 34 -2.563439 1 Sb dxx + 37 -2.563439 1 Sb dyy 39 -2.563439 1 Sb dzz + 28 -1.034841 1 Sb dxx 31 -1.034841 1 Sb dyy + 33 -1.034841 1 Sb dzz 5 0.857340 1 Sb s + 4 -0.502000 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.969689D+01 + MO Center= -1.0D-16, 1.4D-16, -3.0D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.953426 1 Sb dzz 22 -0.667980 1 Sb dxx + 25 -0.285446 1 Sb dyy 23 -0.275953 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.358171D+00 + MO Center= -4.9D-16, 9.5D-17, 6.6D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.177958 1 Sb s 3 0.697117 1 Sb s + 2 -0.261838 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.887825D+00 + MO Center= -4.6D-16, -2.9D-16, -1.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.825637 1 Sb py 15 0.712395 1 Sb pz + 11 -0.487649 1 Sb py 13 0.428004 1 Sb px + 12 -0.420765 1 Sb pz 10 -0.252794 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-3.887825D+00 + MO Center= -3.7D-16, 2.2D-16, 7.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.816699 1 Sb py 15 -0.807232 1 Sb pz + 11 -0.482370 1 Sb py 12 0.476778 1 Sb pz + 13 -0.231841 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.887825D+00 + MO Center= 4.6D-17, -4.7D-17, -1.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.065567 1 Sb px 10 -0.629360 1 Sb px + 15 -0.461780 1 Sb pz 12 0.272743 1 Sb pz + 7 -0.184123 1 Sb px 14 -0.153938 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.419600D+00 + MO Center= -1.1D-16, -3.4D-17, -2.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.798070 1 Sb dxz 24 -0.660215 1 Sb dxz + 32 -0.210472 1 Sb dyz 29 -0.201831 1 Sb dxy + 31 -0.160109 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.419600D+00 + MO Center= 3.8D-16, -8.1D-17, -4.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.926891 1 Sb dyy 28 0.883788 1 Sb dxx + 25 0.340335 1 Sb dyy 22 -0.324509 1 Sb dxx + 30 -0.244202 1 Sb dxz 32 0.231763 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.419600D+00 + MO Center= 4.7D-16, -4.7D-16, -1.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.620283 1 Sb dxy 23 -0.594935 1 Sb dxy + 33 0.458678 1 Sb dzz 32 0.316293 1 Sb dyz + 28 -0.266173 1 Sb dxx 31 -0.192506 1 Sb dyy + 30 0.190759 1 Sb dxz 27 -0.168417 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.419600D+00 + MO Center= 1.2D-16, -1.8D-17, -6.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.934457 1 Sb dzz 29 -0.831181 1 Sb dxy + 28 -0.518357 1 Sb dxx 31 -0.416100 1 Sb dyy + 27 -0.343114 1 Sb dzz 23 0.305193 1 Sb dxy + 32 0.246493 1 Sb dyz 22 0.190330 1 Sb dxx + 25 0.152784 1 Sb dyy + + Vector 23 Occ=1.000000D+00 E=-1.419600D+00 + MO Center= -4.1D-17, 1.4D-16, 2.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.771869 1 Sb dyz 26 -0.650594 1 Sb dyz + 30 0.229411 1 Sb dxz 33 -0.211434 1 Sb dzz + 29 -0.201402 1 Sb dxy 31 0.194469 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-4.576948D-01 + MO Center= -1.1D-14, -3.7D-16, 1.1D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.647019 1 Sb s 4 0.534889 1 Sb s + 6 0.315931 1 Sb s 3 0.238362 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.299662D-01 + MO Center= -2.7D-15, -1.5D-15, 9.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.675581 1 Sb pz 16 0.498953 1 Sb px + 15 -0.339776 1 Sb pz 13 -0.250943 1 Sb px + 21 -0.216241 1 Sb pz 17 0.210219 1 Sb py + 19 -0.159705 1 Sb px 12 0.153064 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.299662D-01 + MO Center= -5.1D-15, 7.1D-17, 7.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.666052 1 Sb px 17 -0.418447 1 Sb py + 18 -0.361708 1 Sb pz 13 -0.334984 1 Sb px + 19 -0.213191 1 Sb px 14 0.210453 1 Sb py + 15 0.181917 1 Sb pz 10 0.150905 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.299662D-01 + MO Center= -1.1D-14, 2.3D-14, 8.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.728194 1 Sb py 18 -0.402881 1 Sb pz + 14 -0.366237 1 Sb py 16 0.238698 1 Sb px + 20 -0.233081 1 Sb py 15 0.202625 1 Sb pz + 11 0.164984 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.716714D-01 + MO Center= -1.4D-13, -7.0D-14, 2.4D-13, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.387110 1 Sb s 5 -2.020532 1 Sb s + 34 -0.957363 1 Sb dxx 37 -0.957363 1 Sb dyy + 39 -0.957363 1 Sb dzz 3 -0.337003 1 Sb s + 28 -0.325429 1 Sb dxx 31 -0.325429 1 Sb dyy + 33 -0.325429 1 Sb dzz 4 -0.251496 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.110703D-01 + MO Center= 6.8D-14, 1.9D-13, -2.5D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.061020 1 Sb pz 18 0.959677 1 Sb pz + 20 -0.822086 1 Sb py 17 -0.743565 1 Sb py + 15 -0.325504 1 Sb pz 14 0.252203 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 2.110703D-01 + MO Center= 4.1D-14, -1.0D-13, -7.3D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.982957 1 Sb py 17 0.889070 1 Sb py + 21 0.759558 1 Sb pz 18 0.687010 1 Sb pz + 19 -0.508403 1 Sb px 16 -0.459843 1 Sb px + 14 -0.301556 1 Sb py 15 -0.233021 1 Sb pz + 13 0.155970 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.110703D-01 + MO Center= 8.7D-14, 3.7D-14, 1.6D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.242222 1 Sb px 16 1.123572 1 Sb px + 20 0.399471 1 Sb py 13 -0.381094 1 Sb px + 17 0.361316 1 Sb py 21 0.314507 1 Sb pz + 18 0.284467 1 Sb pz 10 0.164681 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.403941D-01 + MO Center= -4.0D-14, -1.3D-15, -1.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.744701 1 Sb dxz 30 -0.550954 1 Sb dxz + 35 -0.448350 1 Sb dxy 24 0.184318 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.403941D-01 + MO Center= -5.8D-18, 2.3D-15, -6.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.272808 1 Sb dyz 35 1.261464 1 Sb dxy + 32 -0.401936 1 Sb dyz 29 -0.398354 1 Sb dxy + 36 0.226853 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.403941D-01 + MO Center= -6.1D-15, -6.8D-14, 2.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -1.274736 1 Sb dyz 35 1.212634 1 Sb dxy + 36 0.409086 1 Sb dxz 32 0.402545 1 Sb dyz + 29 -0.382934 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.403941D-01 + MO Center= 1.4D-14, 4.9D-15, 3.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.040925 1 Sb dyy 34 -0.575709 1 Sb dxx + 39 -0.465216 1 Sb dzz 31 -0.328711 1 Sb dyy + 28 0.181801 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 2.403941D-01 + MO Center= 9.9D-15, 1.0D-16, 7.2D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.933366 1 Sb dzz 34 0.869571 1 Sb dxx + 33 0.294745 1 Sb dzz 28 -0.274599 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.726673D-01 + MO Center= -2.3D-15, -5.9D-15, 7.8D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.278108 1 Sb s 34 -2.727142 1 Sb dxx + 37 -2.727142 1 Sb dyy 39 -2.727142 1 Sb dzz + 28 -1.117014 1 Sb dxx 31 -1.117014 1 Sb dyy + 33 -1.117014 1 Sb dzz 5 0.611058 1 Sb s + 4 -0.592614 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 3 4 6 8 7 8 11 + overlap 1.000 1.000 0.712 0.841 0.661 1.000 0.747 0.747 0.660 0.768 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 11 12 14 15 17 16 18 20 23 + overlap 0.660 0.601 0.846 0.839 1.000 0.708 0.896 0.807 0.958 0.604 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 19 22 24 27 26 25 28 29 31 + overlap 0.717 0.880 0.665 1.000 0.931 0.877 0.946 0.991 0.873 0.692 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 33 34 36 35 37 38 39 + overlap 0.702 0.832 0.888 0.866 0.914 0.914 0.991 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7502 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.02E-4 3.04E-4 3.05E-4 5.08E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.24 0.0 0.0 0.0 +dft:xcrho 48 63 96 0.39 0.40 0.41 0.39 0.40 0.41 4.29E-3 0.0 0.0 0.0 +dft:tabcd 48 63 96 0.25 0.26 0.26 0.25 0.26 0.27 2.83E-3 0.0 0.0 0.0 +dft:ebf 48 63 96 5.60E-2 6.32E-2 7.10E-2 5.99E-2 6.41E-2 6.81E-2 7.10E-4 0.0 0.0 0.0 +dft:excf 48 63 96 4.90E-2 5.77E-2 6.60E-2 5.54E-2 5.89E-2 6.32E-2 6.58E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.75E-3 4.00E-3 3.31E-3 3.31E-3 3.31E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 1.00E-3 1.00E-3 1.00E-3 5.34E-5 5.72E-5 6.22E-5 1.04E-5 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.00E-3 3.00E-3 1.94E-3 1.94E-3 1.94E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 6.13E-3 6.13E-3 6.13E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.24 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 5.00E-3 5.00E-3 5.65E-3 5.77E-3 5.81E-3 6.39E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 5.50E-3 7.00E-3 7.18E-3 7.20E-3 7.21E-3 7.21E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 1.6s wall: 1.6s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.560000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F T T F 0.000000 0.440000 + 30 F F F F T 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 T T F F F 1.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M05-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.560 + M05-2X metaGGA Exchange Functional 0.440 + M05-2X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 166.3 + Time prior to 1st pass: 166.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.3250635803 -6.32D+03 1.63D-02 2.31D+00 166.6 + 9.17D-03 2.29D+00 + d= 0,ls=0.0,diis 2 -6315.3547515647 -2.97D-02 2.45D-03 1.42D-03 166.8 + 4.79D-03 1.26D-03 + d= 0,ls=0.0,diis 3 -6315.3559402604 -1.19D-03 8.69D-04 9.39D-05 167.1 + 9.83D-04 7.26D-05 + d= 0,ls=0.0,diis 4 -6315.3560103018 -7.00D-05 1.93D-04 5.13D-06 167.3 + 4.81D-04 6.03D-06 + d= 0,ls=0.0,diis 5 -6315.3560153064 -5.00D-06 7.43D-06 1.08D-08 167.5 + 1.42D-05 4.32D-09 + d= 0,ls=0.0,diis 6 -6315.3560153131 -6.70D-09 1.52D-06 1.72D-10 167.8 + 2.22D-06 3.63D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.356015313132 + One electron energy = -8692.306668882555 + Coulomb energy = 2543.192479547983 + Exchange-Corr. energy = -166.241825978560 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000047388 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.012400D+01 + MO Center= -4.7D-17, 3.2D-16, -2.6D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.878446 1 Sb dzz 26 -0.665841 1 Sb dyz + 22 -0.539643 1 Sb dxx 23 0.406644 1 Sb dxy + 25 -0.338803 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.510663D+00 + MO Center= 1.8D-16, 6.1D-17, -3.0D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.173953 1 Sb s 3 0.703003 1 Sb s + 2 -0.263535 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.046208D+00 + MO Center= -6.4D-16, -1.2D-16, -1.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.133632 1 Sb pz 12 -0.671382 1 Sb pz + 13 -0.287526 1 Sb px 9 -0.196731 1 Sb pz + 10 0.170285 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-4.046208D+00 + MO Center= -3.3D-16, -8.2D-16, -5.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.886817 1 Sb py 13 -0.736410 1 Sb px + 11 -0.525208 1 Sb py 10 0.436131 1 Sb px + 15 -0.198140 1 Sb pz 8 -0.153899 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.046208D+00 + MO Center= -6.0D-16, -1.9D-15, 4.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.861993 1 Sb px 14 0.762462 1 Sb py + 10 -0.510507 1 Sb px 11 -0.451560 1 Sb py + 15 0.208861 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.526271D+00 + MO Center= 9.0D-17, 2.1D-15, 4.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.916868 1 Sb dzz 31 0.900493 1 Sb dyy + 27 0.335800 1 Sb dzz 25 -0.329803 1 Sb dyy + 30 -0.279094 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.526271D+00 + MO Center= -2.2D-16, 4.3D-16, 1.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.694817 1 Sb dxy 30 0.686424 1 Sb dxz + 23 -0.620721 1 Sb dxy 24 -0.251400 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.526271D+00 + MO Center= 1.2D-16, -1.5D-16, 3.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.637837 1 Sb dxz 29 -0.668868 1 Sb dxy + 24 -0.599853 1 Sb dxz 32 0.305187 1 Sb dyz + 23 0.244971 1 Sb dxy 33 -0.214088 1 Sb dzz + 28 0.180223 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.526271D+00 + MO Center= -2.4D-17, 1.4D-16, -1.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.810788 1 Sb dyz 26 -0.663195 1 Sb dyz + 30 -0.308386 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.526271D+00 + MO Center= -5.4D-16, -4.4D-16, -1.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.042521 1 Sb dxx 31 -0.554264 1 Sb dyy + 33 -0.488257 1 Sb dzz 22 -0.381820 1 Sb dxx + 29 0.248234 1 Sb dxy 30 -0.235101 1 Sb dxz + 25 0.202997 1 Sb dyy 27 0.178823 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-6.033969D-01 + MO Center= -5.1D-15, 3.9D-15, -2.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.672213 1 Sb s 4 0.492051 1 Sb s + 6 0.379733 1 Sb s 3 0.240675 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.879213D-01 + MO Center= 1.7D-15, 4.6D-16, 2.6D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.797157 1 Sb py 16 0.456797 1 Sb px + 14 -0.394299 1 Sb py 13 -0.225946 1 Sb px + 11 0.177974 1 Sb py 20 -0.173341 1 Sb py + 18 -0.153555 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.879213D-01 + MO Center= 3.7D-15, -3.1D-15, 1.6D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.739108 1 Sb px 18 0.457015 1 Sb pz + 13 -0.365586 1 Sb px 17 -0.335499 1 Sb py + 15 -0.226054 1 Sb pz 14 0.165948 1 Sb py + 10 0.165014 1 Sb px 19 -0.160718 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.879213D-01 + MO Center= -3.0D-16, 2.1D-15, -4.1D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.797033 1 Sb pz 15 -0.394238 1 Sb pz + 17 0.345953 1 Sb py 16 -0.335795 1 Sb px + 12 0.177947 1 Sb pz 21 -0.173314 1 Sb pz + 14 -0.171119 1 Sb py 13 0.166095 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.546674D-01 + MO Center= 1.7D-15, 6.7D-15, -4.7D-14, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.874229 1 Sb s 5 -1.926848 1 Sb s + 34 -1.176993 1 Sb dxx 37 -1.176993 1 Sb dyy + 39 -1.176993 1 Sb dzz 28 -0.459396 1 Sb dxx + 31 -0.459396 1 Sb dyy 33 -0.459396 1 Sb dzz + 4 -0.387477 1 Sb s 3 -0.347122 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.858624D-01 + MO Center= -8.0D-15, -8.2D-15, -7.5D-16, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.349132 1 Sb py 17 1.158898 1 Sb py + 14 -0.386877 1 Sb py 11 0.167292 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.858624D-01 + MO Center= 7.3D-15, -4.2D-15, 4.2D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.347911 1 Sb pz 18 1.157848 1 Sb pz + 15 -0.386526 1 Sb pz 12 0.167141 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.858624D-01 + MO Center= 9.7D-15, 1.1D-14, 1.1D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.353412 1 Sb px 16 1.162574 1 Sb px + 13 -0.388104 1 Sb px 10 0.167823 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.624002D-01 + MO Center= -2.4D-15, -2.6D-15, 1.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.373770 1 Sb dxy 36 -1.110682 1 Sb dxz + 29 -0.444740 1 Sb dxy 38 0.375670 1 Sb dyz + 30 0.359569 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.624002D-01 + MO Center= 1.9D-17, -2.7D-15, -2.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.766540 1 Sb dyz 32 -0.571894 1 Sb dyz + 35 -0.283134 1 Sb dxy 36 0.247303 1 Sb dxz + 26 0.191370 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 2.624002D-01 + MO Center= -1.6D-15, -9.7D-15, -1.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.402574 1 Sb dxz 35 1.137796 1 Sb dxy + 30 -0.454065 1 Sb dxz 29 -0.368346 1 Sb dxy + 24 0.151941 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 2.624002D-01 + MO Center= -4.2D-17, -1.0D-16, 2.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.918206 1 Sb dzz 37 0.887087 1 Sb dyy + 33 0.297257 1 Sb dzz 31 -0.287183 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 2.624002D-01 + MO Center= 3.1D-15, 1.4D-15, 3.6D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.042286 1 Sb dxx 37 -0.548093 1 Sb dyy + 39 -0.494193 1 Sb dzz 28 -0.337426 1 Sb dxx + 31 0.177438 1 Sb dyy 33 0.159989 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 8.019681D-01 + MO Center= -8.8D-15, 4.9D-15, 3.6D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.917241 1 Sb s 34 -2.640508 1 Sb dxx + 37 -2.640508 1 Sb dyy 39 -2.640508 1 Sb dzz + 28 -1.067677 1 Sb dxx 31 -1.067677 1 Sb dyy + 33 -1.067677 1 Sb dzz 5 0.736767 1 Sb s + 4 -0.534442 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.012122D+01 + MO Center= -4.9D-17, 4.7D-16, -4.9D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.858499 1 Sb dyy 27 -0.852535 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.500707D+00 + MO Center= -3.6D-17, -4.7D-18, -5.6D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.167173 1 Sb s 3 0.702791 1 Sb s + 2 -0.263464 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.034821D+00 + MO Center= -2.6D-16, 5.5D-16, -3.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.156553 1 Sb py 11 -0.684875 1 Sb py + 8 -0.200688 1 Sb py 15 -0.175761 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.034821D+00 + MO Center= -2.7D-16, 5.3D-16, -6.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.157090 1 Sb pz 12 -0.685193 1 Sb pz + 9 -0.200782 1 Sb pz 14 0.175096 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.034821D+00 + MO Center= 3.8D-16, 1.3D-16, -5.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.169620 1 Sb px 10 -0.692613 1 Sb px + 7 -0.202956 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.514310D+00 + MO Center= 1.3D-16, -1.0D-16, 3.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.013926 1 Sb dzz 31 -0.780790 1 Sb dyy + 27 -0.371184 1 Sb dzz 25 0.285836 1 Sb dyy + 28 -0.233136 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.514310D+00 + MO Center= 6.0D-16, -5.9D-17, 7.0D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.017124 1 Sb dxx 31 -0.720333 1 Sb dyy + 22 -0.372355 1 Sb dxx 33 -0.296791 1 Sb dzz + 25 0.263704 1 Sb dyy 30 0.249811 1 Sb dxz + 29 -0.239034 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.514310D+00 + MO Center= 2.9D-17, -4.0D-16, 2.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.603906 1 Sb dxy 30 -0.740188 1 Sb dxz + 23 -0.587167 1 Sb dxy 32 -0.394488 1 Sb dyz + 24 0.270972 1 Sb dxz 28 0.205360 1 Sb dxx + + Vector 22 Occ=1.000000D+00 E=-1.514310D+00 + MO Center= 1.5D-16, 3.6D-16, 8.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.670653 1 Sb dxz 29 0.736699 1 Sb dxy + 24 -0.611602 1 Sb dxz 23 -0.269695 1 Sb dxy + 32 -0.241935 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.514310D+00 + MO Center= 4.1D-17, -3.8D-16, 1.7D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.785609 1 Sb dyz 26 -0.653686 1 Sb dyz + 29 0.463862 1 Sb dxy 23 -0.169813 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-4.640086D-01 + MO Center= -6.0D-15, 5.8D-16, -2.8D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.738196 1 Sb s 4 0.557953 1 Sb s + 5 0.481314 1 Sb s 3 0.220959 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-9.335673D-02 + MO Center= 3.2D-15, 5.6D-15, 1.8D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.607198 1 Sb px 19 -0.507033 1 Sb px + 13 -0.342614 1 Sb px 10 0.156169 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-9.335673D-02 + MO Center= -4.4D-15, 2.6D-15, -1.6D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.601096 1 Sb py 20 -0.501937 1 Sb py + 14 -0.339171 1 Sb py 11 0.154600 1 Sb py + 18 0.151445 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-9.335673D-02 + MO Center= -4.6D-15, 1.7D-15, 3.5D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.589703 1 Sb pz 21 -0.492424 1 Sb pz + 15 -0.332742 1 Sb pz 17 -0.165050 1 Sb py + 12 0.151669 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.071924D-01 + MO Center= -5.4D-14, -8.5D-14, -1.3D-14, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.083405 1 Sb s 5 -1.935520 1 Sb s + 34 -1.290073 1 Sb dxx 37 -1.290073 1 Sb dyy + 39 -1.290073 1 Sb dzz 28 -0.506363 1 Sb dxx + 31 -0.506363 1 Sb dyy 33 -0.506363 1 Sb dzz + 4 -0.451997 1 Sb s 3 -0.363566 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.185082D-01 + MO Center= 1.3D-14, 9.2D-14, -1.3D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.328304 1 Sb py 20 1.243403 1 Sb py + 14 -0.477668 1 Sb py 11 0.208445 1 Sb py + 16 0.188142 1 Sb px 18 -0.181939 1 Sb pz + 19 0.176116 1 Sb px 21 -0.170310 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.185082D-01 + MO Center= 3.0D-14, 5.7D-16, 3.4D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.992102 1 Sb pz 21 0.928689 1 Sb pz + 16 0.921193 1 Sb px 19 0.862313 1 Sb px + 15 -0.356767 1 Sb pz 13 -0.331267 1 Sb px + 12 0.155686 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.185082D-01 + MO Center= 1.2D-14, -3.2D-15, -1.2D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.974114 1 Sb px 19 0.911851 1 Sb px + 18 -0.903064 1 Sb pz 21 -0.845342 1 Sb pz + 13 -0.350298 1 Sb px 15 0.324748 1 Sb pz + 17 -0.261667 1 Sb py 20 -0.244942 1 Sb py + 10 0.152863 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.218027D-01 + MO Center= 5.8D-15, 1.4D-16, 6.0D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.792315 1 Sb dxz 30 -0.557937 1 Sb dxz + 35 -0.212601 1 Sb dxy 24 0.185945 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.218027D-01 + MO Center= 2.5D-15, -3.2D-15, -1.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.646152 1 Sb dxy 38 -0.709104 1 Sb dyz + 29 -0.512438 1 Sb dxy 36 0.224592 1 Sb dxz + 32 0.220740 1 Sb dyz 23 0.170781 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 3.218027D-01 + MO Center= 1.3D-15, -5.3D-15, 3.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.659748 1 Sb dyz 35 0.712791 1 Sb dxy + 32 -0.516670 1 Sb dyz 29 -0.221888 1 Sb dxy + 26 0.172192 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.218027D-01 + MO Center= 1.7D-15, -3.0D-17, 1.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.973757 1 Sb dxx 39 -0.810329 1 Sb dzz + 28 -0.303125 1 Sb dxx 33 0.252251 1 Sb dzz + 37 -0.163428 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 3.218027D-01 + MO Center= 8.9D-16, -2.6D-15, 7.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.030042 1 Sb dyy 39 -0.656554 1 Sb dzz + 34 -0.373489 1 Sb dxx 31 -0.320646 1 Sb dyy + 33 0.204381 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 8.428329D-01 + MO Center= -2.1D-15, -4.4D-15, -1.3D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.691806 1 Sb s 34 -2.581843 1 Sb dxx + 37 -2.581843 1 Sb dyy 39 -2.581843 1 Sb dzz + 28 -1.031751 1 Sb dxx 31 -1.031751 1 Sb dyy + 33 -1.031751 1 Sb dzz 5 0.805575 1 Sb s + 4 -0.491415 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 7 9 11 + overlap 1.000 1.000 0.983 0.918 0.935 1.000 0.792 0.726 0.763 0.574 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 11 10 14 15 17 16 18 19 22 + overlap 0.922 0.777 0.653 0.743 1.000 0.955 0.754 0.711 0.959 0.704 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 23 20 24 26 25 27 28 29 30 + overlap 0.671 0.950 0.911 0.997 0.700 0.831 0.758 0.996 0.932 0.675 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 34 32 36 35 37 38 39 + overlap 0.696 0.691 0.838 0.696 0.923 0.923 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7565 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 3.11E-4 3.11E-4 3.12E-4 5.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:xcrho 42 61 96 0.39 0.39 0.40 0.39 0.40 0.41 4.25E-3 0.0 0.0 0.0 +dft:tabcd 42 61 96 0.25 0.26 0.26 0.25 0.26 0.26 2.73E-3 0.0 0.0 0.0 +dft:ebf 42 61 96 6.20E-2 6.75E-2 7.30E-2 6.05E-2 6.41E-2 6.73E-2 7.01E-4 0.0 0.0 0.0 +dft:excf 42 61 96 5.40E-2 6.15E-2 6.60E-2 5.50E-2 5.85E-2 6.12E-2 6.37E-4 0.0 0.0 0.0 +dft:diag 13 13 13 5.00E-3 5.00E-3 5.00E-3 3.35E-3 3.36E-3 3.36E-3 2.58E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.91E-5 5.20E-5 5.60E-5 9.34E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 2.25E-3 3.00E-3 1.94E-3 1.94E-3 1.94E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 6.25E-3 7.00E-3 6.15E-3 6.15E-3 6.15E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:dgemm 91 91 91 0.0 1.00E-3 2.00E-3 5.64E-3 5.75E-3 5.79E-3 6.36E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 5.50E-3 7.00E-3 7.21E-3 7.22E-3 7.23E-3 7.23E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.58D-04s + + + Task times cpu: 1.6s wall: 1.6s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.270000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F T 0.000000 0.000000 + 36 F F T T F 0.000000 1.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 T T F F F 1.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06 Method XC Functional + Hartree-Fock (Exact) Exchange 0.270 + M06 Exchange Functional 1.000 + M06 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 168.0 + Time prior to 1st pass: 168.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.0089221714 -6.32D+03 1.67D-02 2.31D-01 168.2 + 1.22D-02 2.23D-01 + d= 0,ls=0.0,diis 2 -6315.0236435617 -1.47D-02 4.11D-03 2.37D-03 168.5 + 2.58D-03 1.74D-03 + d= 0,ls=0.0,diis 3 -6315.0247261449 -1.08D-03 1.33D-03 4.20D-04 168.7 + 8.82D-04 4.32D-04 + d= 0,ls=0.0,diis 4 -6315.0249494954 -2.23D-04 9.08D-05 3.23D-07 169.0 + 1.58D-04 1.28D-06 + d= 0,ls=0.0,diis 5 -6315.0249507324 -1.24D-06 1.41D-05 6.94D-09 169.2 + 5.77D-05 9.21D-08 + d= 0,ls=0.0,diis 6 -6315.0249508152 -8.27D-08 2.20D-06 8.76D-10 169.5 + 3.30D-06 4.41D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.024950815181 + One electron energy = -8692.659727388736 + Coulomb energy = 2543.588252483714 + Exchange-Corr. energy = -165.953475910159 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000066601 + + Total iterative time = 1.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.971813D+01 + MO Center= -2.4D-16, -5.4D-17, 1.2D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.890191 1 Sb dzz 25 -0.747168 1 Sb dyy + 24 -0.444793 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.382183D+00 + MO Center= 5.3D-16, -2.7D-16, -2.5D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.193195 1 Sb s 3 0.697229 1 Sb s + 2 -0.263202 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.902432D+00 + MO Center= 1.6D-16, 2.0D-16, -1.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.088704 1 Sb py 11 -0.643387 1 Sb py + 15 0.310168 1 Sb pz 13 -0.307777 1 Sb px + 8 -0.188269 1 Sb py 12 -0.183299 1 Sb pz + 10 0.181886 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-3.902432D+00 + MO Center= 2.0D-16, -1.3D-16, 3.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.130725 1 Sb pz 12 -0.668221 1 Sb pz + 14 -0.309093 1 Sb py 9 -0.195536 1 Sb pz + 11 0.182664 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.902432D+00 + MO Center= -2.1D-16, 4.5D-17, -1.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.131084 1 Sb px 10 -0.668433 1 Sb px + 14 0.308857 1 Sb py 7 -0.195598 1 Sb px + 11 -0.182524 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.419519D+00 + MO Center= 4.6D-16, -6.9D-16, -3.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.074966 1 Sb dyz 31 0.790611 1 Sb dyy + 28 -0.597832 1 Sb dxx 29 -0.441802 1 Sb dxy + 26 -0.395692 1 Sb dyz 25 -0.291022 1 Sb dyy + 22 0.220060 1 Sb dxx 33 -0.192779 1 Sb dzz + 23 0.162626 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.419519D+00 + MO Center= -2.9D-17, 1.0D-16, -2.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.703700 1 Sb dxz 24 -0.627128 1 Sb dxz + 29 -0.469720 1 Sb dxy 32 -0.471376 1 Sb dyz + 23 0.172903 1 Sb dxy 26 0.173512 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.419519D+00 + MO Center= 7.2D-16, 4.4D-16, 1.0D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.303364 1 Sb dyz 29 0.795783 1 Sb dxy + 30 0.674851 1 Sb dxz 26 -0.479765 1 Sb dyz + 31 -0.447832 1 Sb dyy 23 -0.292926 1 Sb dxy + 24 -0.248411 1 Sb dxz 33 0.238886 1 Sb dzz + 28 0.208945 1 Sb dxx 25 0.164846 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.419519D+00 + MO Center= 2.9D-16, 2.4D-16, -2.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.987070 1 Sb dzz 29 -0.643515 1 Sb dxy + 28 -0.592787 1 Sb dxx 31 -0.394283 1 Sb dyy + 27 -0.363338 1 Sb dzz 23 0.236876 1 Sb dxy + 22 0.218203 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.419519D+00 + MO Center= -6.6D-16, -1.8D-15, 3.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.388092 1 Sb dxy 28 -0.609960 1 Sb dxx + 32 -0.559818 1 Sb dyz 23 -0.510953 1 Sb dxy + 31 0.366489 1 Sb dyy 33 0.243471 1 Sb dzz + 22 0.224525 1 Sb dxx 26 0.206068 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-5.059808D-01 + MO Center= 6.3D-15, -2.3D-15, -6.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.696046 1 Sb s 4 0.447000 1 Sb s + 6 0.376953 1 Sb s 3 0.229888 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.277869D-01 + MO Center= 1.5D-15, -2.2D-16, 8.4D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.834387 1 Sb pz 15 -0.412124 1 Sb pz + 16 -0.326545 1 Sb px 21 -0.222981 1 Sb pz + 12 0.185244 1 Sb pz 13 0.161289 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-2.277869D-01 + MO Center= 5.1D-15, 8.9D-15, -7.6D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.840886 1 Sb py 14 -0.415334 1 Sb py + 16 0.313002 1 Sb px 20 -0.224718 1 Sb py + 11 0.186687 1 Sb py 13 -0.154599 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.277869D-01 + MO Center= 8.3D-15, -2.4D-14, -2.2D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.776624 1 Sb px 13 -0.383594 1 Sb px + 18 0.329935 1 Sb pz 17 -0.309426 1 Sb py + 19 -0.207545 1 Sb px 10 0.172420 1 Sb px + 15 -0.162963 1 Sb pz 14 0.152833 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.065932D-01 + MO Center= 1.7D-13, -2.0D-14, -3.6D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.091011 1 Sb s 5 -1.902067 1 Sb s + 34 -1.273097 1 Sb dxx 37 -1.273097 1 Sb dyy + 39 -1.273097 1 Sb dzz 28 -0.491740 1 Sb dxx + 31 -0.491740 1 Sb dyy 33 -0.491740 1 Sb dzz + 4 -0.389341 1 Sb s 3 -0.340383 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.276813D-01 + MO Center= -6.1D-16, 1.2D-14, 1.1D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.001044 1 Sb pz 18 0.882694 1 Sb pz + 20 0.878806 1 Sb py 17 0.774907 1 Sb py + 15 -0.295087 1 Sb pz 14 -0.259053 1 Sb py + 19 0.215206 1 Sb px 16 0.189763 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.276813D-01 + MO Center= -1.1D-14, 1.9D-14, -1.3D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.021085 1 Sb py 17 0.900366 1 Sb py + 21 -0.835729 1 Sb pz 18 -0.736923 1 Sb pz + 14 -0.300994 1 Sb py 19 -0.282214 1 Sb px + 16 -0.248848 1 Sb px 15 0.246355 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.276813D-01 + MO Center= -1.7D-13, -6.2D-15, 4.6D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.301823 1 Sb px 16 1.147913 1 Sb px + 13 -0.383750 1 Sb px 21 -0.346656 1 Sb pz + 18 -0.305672 1 Sb pz 10 0.165436 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.269436D-01 + MO Center= 1.4D-16, -6.4D-16, 4.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.713517 1 Sb dxz 30 -0.547918 1 Sb dxz + 38 0.495638 1 Sb dyz 35 -0.283960 1 Sb dxy + 24 0.183930 1 Sb dxz 32 -0.158486 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 2.269436D-01 + MO Center= 1.7D-16, -8.3D-16, -1.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.621510 1 Sb dyz 35 0.714267 1 Sb dxy + 32 -0.518497 1 Sb dyz 36 -0.350658 1 Sb dxz + 29 -0.228396 1 Sb dxy 26 0.174054 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 2.269436D-01 + MO Center= -5.1D-15, 1.4D-14, 6.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.634466 1 Sb dxy 38 -0.622470 1 Sb dyz + 29 -0.522640 1 Sb dxy 36 0.450894 1 Sb dxz + 32 0.199042 1 Sb dyz 23 0.175444 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.269436D-01 + MO Center= -1.2D-14, 3.7D-16, 1.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.041572 1 Sb dxx 39 -0.564771 1 Sb dzz + 37 -0.476801 1 Sb dyy 28 -0.333055 1 Sb dxx + 33 0.180592 1 Sb dzz 31 0.152463 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 2.269436D-01 + MO Center= 1.1D-15, 1.5D-15, 8.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.927432 1 Sb dyy 39 -0.876614 1 Sb dzz + 31 -0.296558 1 Sb dyy 33 0.280308 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 7.338217D-01 + MO Center= -4.4D-16, -3.8D-16, -1.2D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.742848 1 Sb s 34 -2.602654 1 Sb dxx + 37 -2.602654 1 Sb dyy 39 -2.602654 1 Sb dzz + 28 -1.073134 1 Sb dxx 31 -1.073134 1 Sb dyy + 33 -1.073134 1 Sb dzz 5 0.828897 1 Sb s + 4 -0.565299 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.971566D+01 + MO Center= -3.8D-16, -8.5D-17, 5.9D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.894358 1 Sb dxx 26 0.671230 1 Sb dyz + 25 -0.585267 1 Sb dyy 27 -0.309091 1 Sb dzz + 24 0.179705 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.374997D+00 + MO Center= 7.7D-16, -1.0D-16, -2.6D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.189021 1 Sb s 3 0.696275 1 Sb s + 2 -0.262934 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.894867D+00 + MO Center= -1.4D-16, -1.4D-16, -2.2D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.845753 1 Sb py 13 0.805723 1 Sb px + 11 -0.499936 1 Sb py 10 -0.476274 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-3.894867D+00 + MO Center= -9.9D-17, 3.3D-16, 2.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.711563 1 Sb py 13 0.670151 1 Sb px + 15 0.646693 1 Sb pz 11 0.420614 1 Sb py + 10 -0.396136 1 Sb px 12 -0.382269 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.894867D+00 + MO Center= -8.1D-17, -1.1D-17, 4.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.972768 1 Sb pz 12 -0.575016 1 Sb pz + 13 -0.524731 1 Sb px 14 0.389892 1 Sb py + 10 0.310176 1 Sb px 11 -0.230470 1 Sb py + 9 -0.168272 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.412319D+00 + MO Center= 6.4D-16, 1.3D-15, 8.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.918552 1 Sb dxx 31 -0.914671 1 Sb dyy + 22 -0.338054 1 Sb dxx 25 0.336625 1 Sb dyy + 30 0.182705 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.412319D+00 + MO Center= -1.8D-16, -4.6D-17, -1.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.724418 1 Sb dxz 24 -0.634636 1 Sb dxz + 32 0.623456 1 Sb dyz 26 -0.229450 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.412319D+00 + MO Center= -1.6D-16, 4.3D-16, 1.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.730313 1 Sb dyz 26 -0.636806 1 Sb dyz + 30 -0.612373 1 Sb dxz 24 0.225371 1 Sb dxz + 29 0.159661 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.412319D+00 + MO Center= 2.0D-17, -4.6D-17, -6.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.050125 1 Sb dzz 31 -0.531054 1 Sb dyy + 28 -0.519071 1 Sb dxx 27 -0.386476 1 Sb dzz + 29 -0.294464 1 Sb dxy 25 0.195443 1 Sb dyy + 22 0.191033 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.412319D+00 + MO Center= 4.3D-17, -1.7D-16, -1.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.810607 1 Sb dxy 23 -0.666356 1 Sb dxy + 33 0.167566 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.472816D-01 + MO Center= 6.5D-15, -1.2D-15, -6.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.638535 1 Sb s 4 0.551133 1 Sb s + 6 0.279493 1 Sb s 3 0.237805 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.230961D-01 + MO Center= -6.0D-15, 9.3D-15, -2.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.685084 1 Sb px 17 -0.476731 1 Sb py + 13 -0.346052 1 Sb px 14 0.240808 1 Sb py + 19 -0.238661 1 Sb px 20 0.166078 1 Sb py + 10 0.155974 1 Sb px 18 -0.154661 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.230961D-01 + MO Center= 3.9D-15, -6.0D-15, -3.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.689318 1 Sb py 16 0.492225 1 Sb px + 14 -0.348190 1 Sb py 13 -0.248634 1 Sb px + 20 -0.240136 1 Sb py 19 -0.171475 1 Sb px + 11 0.156938 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-1.230961D-01 + MO Center= 2.4D-15, -2.2D-16, 3.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.832781 1 Sb pz 15 -0.420657 1 Sb pz + 21 -0.290114 1 Sb pz 12 0.189600 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.754488D-01 + MO Center= 1.4D-13, -5.8D-14, -1.4D-13, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.700431 1 Sb s 5 -1.941860 1 Sb s + 34 -1.100222 1 Sb dxx 37 -1.100222 1 Sb dyy + 39 -1.100222 1 Sb dzz 28 -0.433736 1 Sb dxx + 31 -0.433736 1 Sb dyy 33 -0.433736 1 Sb dzz + 4 -0.379201 1 Sb s 3 -0.343930 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.940226D-01 + MO Center= -6.7D-15, -1.7D-15, 1.4D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.338248 1 Sb pz 18 1.225909 1 Sb pz + 15 -0.417123 1 Sb pz 12 0.180371 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.940226D-01 + MO Center= -1.3D-13, -3.6D-15, -1.4D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.329485 1 Sb px 16 1.217882 1 Sb px + 13 -0.414392 1 Sb px 10 0.179190 1 Sb px + 20 0.152903 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.940226D-01 + MO Center= 1.4D-15, 9.2D-14, 3.1D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.329500 1 Sb py 17 1.217895 1 Sb py + 14 -0.414396 1 Sb py 11 0.179192 1 Sb py + 19 -0.152912 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.461598D-01 + MO Center= -8.5D-15, -2.8D-15, 1.3D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.748884 1 Sb dxz 30 -0.551044 1 Sb dxz + 35 -0.405885 1 Sb dxy 24 0.184689 1 Sb dxz + 38 -0.166840 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 2.461598D-01 + MO Center= -8.9D-15, -1.0D-14, -6.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.667131 1 Sb dxy 38 0.538658 1 Sb dyz + 29 -0.525285 1 Sb dxy 36 0.439368 1 Sb dxz + 23 0.176055 1 Sb dxy 32 -0.169722 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 2.461598D-01 + MO Center= 6.4D-15, 9.9D-15, -2.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.715605 1 Sb dyz 35 -0.563628 1 Sb dxy + 32 -0.540559 1 Sb dyz 26 0.181174 1 Sb dyz + 29 0.177590 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.461598D-01 + MO Center= -6.2D-15, -1.1D-14, 8.9D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.959909 1 Sb dxx 37 -0.829324 1 Sb dyy + 28 -0.302451 1 Sb dxx 31 0.261306 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 2.461598D-01 + MO Center= 6.6D-15, -1.8D-14, -2.7D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.034087 1 Sb dzz 37 -0.631599 1 Sb dyy + 34 -0.402487 1 Sb dxx 33 -0.325823 1 Sb dzz + 31 0.199006 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.289554D-01 + MO Center= -2.1D-15, 2.1D-15, 1.2D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.087231 1 Sb s 34 -2.687933 1 Sb dxx + 37 -2.687933 1 Sb dyy 39 -2.687933 1 Sb dzz + 28 -1.120371 1 Sb dxx 31 -1.120371 1 Sb dyy + 33 -1.120371 1 Sb dzz 5 0.720359 1 Sb s + 4 -0.612475 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 9 7 8 10 + overlap 1.000 1.000 0.975 0.984 0.970 1.000 0.751 0.789 0.665 0.741 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 11 14 12 15 18 17 16 19 20 + overlap 0.721 0.857 0.805 0.963 1.000 0.646 0.714 0.855 0.761 0.799 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 27 26 25 28 29 31 + overlap 0.596 0.969 0.827 1.000 0.857 0.965 0.823 0.998 0.739 0.774 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 32 34 33 35 36 37 38 39 + overlap 0.963 0.928 0.726 0.793 0.900 0.902 0.998 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.05E-4 3.06E-4 3.07E-4 5.12E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.5 1.5 1.5 1.5 1.5 1.5 0.25 0.0 0.0 0.0 +dft:xcrho 54 63 78 0.38 0.39 0.40 0.38 0.40 0.40 5.17E-3 0.0 0.0 0.0 +dft:tabcd 53 62 78 0.25 0.26 0.28 0.25 0.26 0.28 3.57E-3 0.0 0.0 0.0 +dft:ebf 54 63 78 5.70E-2 6.07E-2 6.40E-2 6.11E-2 6.38E-2 7.00E-2 8.98E-4 0.0 0.0 0.0 +dft:excf 53 62 78 0.11 0.12 0.14 0.12 0.13 0.13 1.70E-3 0.0 0.0 0.0 +dft:diag 13 13 13 4.00E-3 4.00E-3 4.00E-3 3.31E-3 3.31E-3 3.31E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.84E-5 5.05E-5 5.39E-5 8.98E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.93E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 6.17E-3 6.17E-3 6.18E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.5 1.5 1.5 1.5 1.5 1.5 0.25 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.50E-3 5.00E-3 5.71E-3 5.81E-3 5.85E-3 6.43E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 6.25E-3 7.00E-3 8.49E-3 8.51E-3 8.51E-3 8.51E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.7 1.7 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 +dft:total 1 1 1 1.7 1.7 1.7 1.8 1.8 1.8 1.8 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 2.40D-04s + + + Task times cpu: 1.7s wall: 1.8s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 T T F F F 1.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F T 0.000000 0.000000 + 34 F F T T F 0.000000 1.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-L Method XC Functional + M06-L Exchange Functional 1.000 + M06-L Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 169.7 + Time prior to 1st pass: 169.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.0177823344 -6.32D+03 1.65D-02 2.69D-01 169.9 + 7.91D-03 2.65D-01 + d= 0,ls=0.0,diis 2 -6315.0322142553 -1.44D-02 3.85D-03 2.50D-03 170.2 + 4.09D-03 2.22D-03 + d= 0,ls=0.0,diis 3 -6315.0334558228 -1.24D-03 1.47D-03 6.34D-04 170.4 + 1.32D-03 7.77D-04 + d= 0,ls=0.0,diis 4 -6315.0338342212 -3.78D-04 1.75D-04 8.44D-07 170.7 + 7.63D-04 4.18D-06 + d= 0,ls=0.0,diis 5 -6315.0338397677 -5.55D-06 2.49D-05 1.80D-08 170.9 + 2.00D-04 1.81D-07 + d= 0,ls=0.0,diis 6 -6315.0338399861 -2.18D-07 3.81D-06 1.72D-09 171.2 + 6.06D-06 1.66D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.033839986078 + One electron energy = -8692.531251984836 + Coulomb energy = 2543.464363122770 + Exchange-Corr. energy = -165.966951124012 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000061064 + + Total iterative time = 1.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.944073D+01 + MO Center= -1.5D-16, 5.8D-16, 2.7D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.906754 1 Sb dyy 27 -0.795148 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.268261D+00 + MO Center= -1.1D-16, -1.1D-15, 5.0D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.185634 1 Sb s 3 0.690793 1 Sb s + 2 -0.263610 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.797885D+00 + MO Center= -5.5D-16, -6.7D-16, -3.7D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.101785 1 Sb pz 12 -0.651530 1 Sb pz + 14 0.305142 1 Sb py 13 0.257178 1 Sb px + 9 -0.190753 1 Sb pz 11 -0.180443 1 Sb py + 10 -0.152080 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-3.797885D+00 + MO Center= -6.3D-16, -5.7D-17, -1.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.013713 1 Sb py 11 -0.599449 1 Sb py + 13 -0.568927 1 Sb px 10 0.336430 1 Sb px + 8 -0.175505 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.797885D+00 + MO Center= 4.7D-16, -1.1D-17, 3.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.991647 1 Sb px 10 -0.586401 1 Sb px + 14 0.502450 1 Sb py 15 -0.370624 1 Sb pz + 11 -0.297119 1 Sb py 12 0.219165 1 Sb pz + 7 -0.171684 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.346843D+00 + MO Center= -1.4D-16, 2.6D-16, 3.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.033273 1 Sb dyy 33 -0.707060 1 Sb dzz + 25 -0.381666 1 Sb dyy 28 -0.326214 1 Sb dxx + 27 0.261171 1 Sb dzz 29 -0.172465 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.346843D+00 + MO Center= 7.6D-17, -1.3D-16, -2.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.788675 1 Sb dxy 23 -0.660693 1 Sb dxy + 32 -0.386368 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.346843D+00 + MO Center= -1.2D-16, 4.1D-16, 5.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.705445 1 Sb dyz 26 -0.629950 1 Sb dyz + 30 -0.515543 1 Sb dxz 29 0.361513 1 Sb dxy + 24 0.190429 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.346843D+00 + MO Center= 4.2D-16, -2.6D-17, -1.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.967789 1 Sb dxx 33 -0.750663 1 Sb dzz + 30 -0.519358 1 Sb dxz 22 -0.357478 1 Sb dxx + 27 0.277277 1 Sb dzz 31 -0.217126 1 Sb dyy + 24 0.191838 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.346843D+00 + MO Center= 7.0D-16, 2.3D-16, 1.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.686294 1 Sb dxz 24 -0.622876 1 Sb dxz + 32 0.556242 1 Sb dyz 28 0.242690 1 Sb dxx + 33 -0.214188 1 Sb dzz 26 -0.205462 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-4.646333D-01 + MO Center= -8.6D-15, -2.1D-14, 2.9D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.667503 1 Sb s 4 0.504248 1 Sb s + 6 0.400753 1 Sb s 3 0.232599 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.975113D-01 + MO Center= -8.9D-15, -4.1D-15, 9.9D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.690644 1 Sb py 18 0.570807 1 Sb pz + 14 -0.341684 1 Sb py 15 -0.282397 1 Sb pz + 20 -0.174963 1 Sb py 11 0.153786 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-1.975113D-01 + MO Center= -6.7D-15, -1.6D-14, -8.2D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.705578 1 Sb pz 17 -0.563128 1 Sb py + 15 -0.349072 1 Sb pz 14 0.278598 1 Sb py + 21 -0.178746 1 Sb pz 12 0.157111 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-1.975113D-01 + MO Center= -9.1D-15, -3.5D-15, 1.7D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.890943 1 Sb px 13 -0.440779 1 Sb px + 19 -0.225706 1 Sb px 10 0.198386 1 Sb px + 17 0.172861 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.083207D-01 + MO Center= -1.4D-13, -1.3D-14, 7.2D-14, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.635108 1 Sb s 5 -1.972726 1 Sb s + 34 -1.068536 1 Sb dxx 37 -1.068536 1 Sb dyy + 39 -1.068536 1 Sb dzz 28 -0.394963 1 Sb dxx + 31 -0.394963 1 Sb dyy 33 -0.394963 1 Sb dzz + 3 -0.338545 1 Sb s 4 -0.322116 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.579026D-01 + MO Center= -8.2D-15, -4.1D-14, -5.2D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.969473 1 Sb py 21 0.936153 1 Sb pz + 17 0.848830 1 Sb py 18 0.819657 1 Sb pz + 14 -0.283942 1 Sb py 15 -0.274183 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.579026D-01 + MO Center= 5.9D-15, 3.8D-14, -3.0D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.967097 1 Sb pz 20 0.940873 1 Sb py + 18 -0.846750 1 Sb pz 17 0.823789 1 Sb py + 15 0.283246 1 Sb pz 14 -0.275566 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.579026D-01 + MO Center= 9.6D-14, 7.5D-15, 8.4D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.345832 1 Sb px 16 1.178354 1 Sb px + 13 -0.394171 1 Sb px 10 0.170075 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.100363D-01 + MO Center= 1.4D-14, 4.1D-14, 4.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.031053 1 Sb dyy 39 -0.631305 1 Sb dzz + 34 -0.399748 1 Sb dxx 31 -0.333759 1 Sb dyy + 33 0.204358 1 Sb dzz + + Vector 33 Occ=0.000000D+00 E= 2.100363D-01 + MO Center= 7.3D-15, -2.1D-15, 4.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.482459 1 Sb dxz 35 -0.989274 1 Sb dxy + 30 -0.479883 1 Sb dxz 29 0.320235 1 Sb dxy + 38 0.252385 1 Sb dyz 24 0.161676 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.100363D-01 + MO Center= 4.3D-14, 1.0D-14, -1.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.960402 1 Sb dxx 39 -0.829486 1 Sb dzz + 28 -0.310889 1 Sb dxx 33 0.268511 1 Sb dzz + + Vector 35 Occ=0.000000D+00 E= 2.100363D-01 + MO Center= 1.3D-14, 2.4D-15, 1.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.505839 1 Sb dxy 36 0.987604 1 Sb dxz + 29 -0.487451 1 Sb dxy 30 -0.319695 1 Sb dxz + 23 0.164226 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.100363D-01 + MO Center= -7.7D-16, 3.5D-15, -8.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.783961 1 Sb dyz 32 -0.577482 1 Sb dyz + 36 -0.278584 1 Sb dxz 26 0.194558 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 7.784743D-01 + MO Center= 8.1D-16, -1.3D-15, -1.8D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.049914 1 Sb s 34 -2.656615 1 Sb dxx + 37 -2.656615 1 Sb dyy 39 -2.656615 1 Sb dzz + 28 -1.012227 1 Sb dxx 31 -1.012227 1 Sb dyy + 33 -1.012227 1 Sb dzz 5 0.600955 1 Sb s + 4 -0.429022 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.943773D+01 + MO Center= -3.4D-16, -2.6D-16, 1.5D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.942579 1 Sb dxy 22 -0.662740 1 Sb dxx + 26 -0.593841 1 Sb dyz 24 -0.545934 1 Sb dxz + 25 0.488856 1 Sb dyy 27 0.173884 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.260422D+00 + MO Center= -4.2D-16, -1.2D-15, -3.5D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.168574 1 Sb s 3 0.689254 1 Sb s + 2 -0.263392 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.790112D+00 + MO Center= 1.8D-16, -6.2D-16, 8.6D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.853028 1 Sb px 15 -0.781257 1 Sb pz + 10 -0.504233 1 Sb px 12 0.461808 1 Sb pz + 14 0.195123 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.790112D+00 + MO Center= 3.6D-16, 2.0D-16, 4.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.793668 1 Sb pz 14 0.639613 1 Sb py + 13 0.580586 1 Sb px 12 -0.469144 1 Sb pz + 11 -0.378081 1 Sb py 10 -0.343189 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.790112D+00 + MO Center= -4.1D-16, -4.2D-16, -3.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.963803 1 Sb py 11 -0.569712 1 Sb py + 13 -0.557993 1 Sb px 15 -0.368539 1 Sb pz + 10 0.329835 1 Sb px 12 0.217847 1 Sb pz + 8 -0.166780 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.333915D+00 + MO Center= 6.6D-17, 5.4D-16, 2.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.946757 1 Sb dyy 33 -0.887937 1 Sb dzz + 25 -0.349548 1 Sb dyy 27 0.327831 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.333915D+00 + MO Center= 2.8D-18, 2.7D-16, -3.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.080490 1 Sb dyz 28 0.809598 1 Sb dxx + 29 0.463653 1 Sb dxy 33 -0.461377 1 Sb dzz + 26 -0.398923 1 Sb dyz 31 -0.348221 1 Sb dyy + 22 -0.298908 1 Sb dxx 30 -0.200254 1 Sb dxz + 23 -0.171183 1 Sb dxy 27 0.170343 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.333915D+00 + MO Center= -1.2D-17, 1.8D-16, 3.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.746333 1 Sb dxy 23 -0.644755 1 Sb dxy + 30 0.409535 1 Sb dxz 32 -0.348072 1 Sb dyz + 24 -0.151203 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.333915D+00 + MO Center= 5.6D-16, -5.6D-17, 5.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.169928 1 Sb dxz 32 -0.956664 1 Sb dyz + 28 0.578794 1 Sb dxx 24 -0.431943 1 Sb dxz + 26 0.353205 1 Sb dyz 33 -0.338370 1 Sb dzz + 29 -0.321160 1 Sb dxy 31 -0.240424 1 Sb dyy + 22 -0.213694 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.333915D+00 + MO Center= 5.4D-16, 3.9D-16, -2.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.344171 1 Sb dxz 32 1.091342 1 Sb dyz + 24 -0.496275 1 Sb dxz 26 -0.402929 1 Sb dyz + 28 -0.344892 1 Sb dxx 31 0.229785 1 Sb dyy + 29 -0.184006 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-3.942236D-01 + MO Center= -1.1D-14, -3.3D-14, -2.8D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.595605 1 Sb s 6 0.594240 1 Sb s + 5 0.507254 1 Sb s 3 0.222023 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.411699D-01 + MO Center= -7.2D-15, -1.5D-14, 4.8D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.744498 1 Sb pz 15 -0.382906 1 Sb pz + 21 -0.331887 1 Sb pz 16 -0.232793 1 Sb px + 12 0.172694 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.411699D-01 + MO Center= -9.7D-15, -1.5D-14, 4.1D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.674929 1 Sb px 13 -0.347126 1 Sb px + 17 -0.316139 1 Sb py 19 -0.300874 1 Sb px + 18 0.274626 1 Sb pz 14 0.162595 1 Sb py + 10 0.156557 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.411699D-01 + MO Center= 8.5D-15, 1.3D-14, -1.4D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.713110 1 Sb py 14 -0.366763 1 Sb py + 16 0.348096 1 Sb px 20 -0.317895 1 Sb py + 13 -0.179031 1 Sb px 11 0.165414 1 Sb py + 19 -0.155176 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.196479D-01 + MO Center= 3.1D-13, 1.7D-13, -1.3D-14, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.814845 1 Sb s 5 -1.942176 1 Sb s + 34 -1.165624 1 Sb dxx 37 -1.165624 1 Sb dyy + 39 -1.165624 1 Sb dzz 28 -0.477608 1 Sb dxx + 31 -0.477608 1 Sb dyy 33 -0.477608 1 Sb dzz + 4 -0.455043 1 Sb s 3 -0.357321 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.039706D-01 + MO Center= 4.1D-15, -6.3D-15, 5.0D-14, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.229068 1 Sb pz 18 1.171446 1 Sb pz + 20 -0.473051 1 Sb py 17 -0.450873 1 Sb py + 15 -0.403017 1 Sb pz 12 0.174376 1 Sb pz + 14 0.155116 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 2.039706D-01 + MO Center= 3.1D-15, -1.5D-13, -6.5D-14, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.234306 1 Sb py 17 1.176438 1 Sb py + 21 0.478223 1 Sb pz 18 0.455803 1 Sb pz + 14 -0.404734 1 Sb py 11 0.175119 1 Sb py + 15 -0.156811 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 2.039706D-01 + MO Center= -3.1D-13, -1.6D-14, 2.6D-14, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.316654 1 Sb px 16 1.254926 1 Sb px + 13 -0.431737 1 Sb px 10 0.186803 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.645336D-01 + MO Center= 6.0D-15, 2.5D-15, -6.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.896042 1 Sb dxx 39 -0.807271 1 Sb dzz + 36 -0.536462 1 Sb dxz 28 -0.281367 1 Sb dxx + 33 0.253492 1 Sb dzz 35 -0.173434 1 Sb dxy + 30 0.168455 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.645336D-01 + MO Center= 1.2D-15, 2.0D-14, -1.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.038452 1 Sb dyy 39 -0.582332 1 Sb dzz + 34 -0.456119 1 Sb dxx 31 -0.326085 1 Sb dyy + 33 0.182859 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 2.645336D-01 + MO Center= 6.8D-15, 3.5D-15, -2.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.513415 1 Sb dxz 38 0.678737 1 Sb dyz + 30 -0.475229 1 Sb dxz 35 0.413460 1 Sb dxy + 39 -0.307730 1 Sb dzz 34 0.272991 1 Sb dxx + 32 -0.213131 1 Sb dyz 24 0.159616 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 2.645336D-01 + MO Center= -3.8D-15, 7.8D-15, 6.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.667406 1 Sb dyz 36 -0.667421 1 Sb dxz + 32 -0.523584 1 Sb dyz 30 0.209578 1 Sb dxz + 26 0.175857 1 Sb dyz 35 -0.171468 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.645336D-01 + MO Center= 3.7D-15, 1.2D-14, -3.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.740724 1 Sb dxy 29 -0.546607 1 Sb dxy + 36 -0.481124 1 Sb dxz 23 0.183589 1 Sb dxy + 30 0.151078 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 7.803108D-01 + MO Center= 5.6D-15, 3.4D-15, -1.6D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.934402 1 Sb s 34 -2.636432 1 Sb dxx + 37 -2.636432 1 Sb dyy 39 -2.636432 1 Sb dzz + 28 -1.033542 1 Sb dxx 31 -1.033542 1 Sb dyy + 33 -1.033542 1 Sb dzz 5 0.688572 1 Sb s + 4 -0.475535 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 8 9 7 14 + overlap 1.000 1.000 0.807 0.702 0.786 1.000 0.937 0.919 0.975 0.658 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 12 10 10 15 17 18 16 19 21 + overlap 0.674 0.688 0.641 0.648 1.000 0.887 0.981 0.897 0.960 0.967 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 20 23 24 25 26 26 28 30 29 + overlap 0.772 0.787 0.772 0.999 0.776 0.602 0.762 0.998 0.917 0.904 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 33 36 32 34 35 37 38 39 + overlap 0.979 0.993 0.748 0.956 0.680 0.967 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7534 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.02E-4 3.03E-4 3.05E-4 5.09E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.16 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.5 1.5 1.5 1.5 1.5 1.5 0.25 0.0 0.0 0.0 +dft:xcrho 42 63 78 0.39 0.40 0.41 0.39 0.40 0.41 5.25E-3 0.0 0.0 0.0 +dft:tabcd 41 62 78 0.24 0.26 0.28 0.24 0.26 0.28 3.57E-3 0.0 0.0 0.0 +dft:ebf 42 63 78 5.70E-2 6.52E-2 7.20E-2 5.86E-2 6.40E-2 7.04E-2 9.02E-4 0.0 0.0 0.0 +dft:excf 41 62 78 0.11 0.12 0.13 0.12 0.13 0.13 1.72E-3 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 3.27E-3 3.27E-3 3.28E-3 2.52E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.55E-5 5.00E-5 5.53E-5 9.22E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.93E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.25E-3 6.00E-3 6.13E-3 6.13E-3 6.13E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.5 1.5 1.5 1.5 1.5 1.5 0.25 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 5.50E-3 7.00E-3 6.98E-3 7.11E-3 7.20E-3 7.91E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 7.00E-3 7.25E-3 8.00E-3 7.25E-3 7.26E-3 7.27E-3 7.27E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.7 1.7 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 +dft:total 1 1 1 1.7 1.7 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 1.60D-04s + + + Task times cpu: 1.7s wall: 1.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.540000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F T 0.000000 0.000000 + 37 F F T T F 0.000000 1.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 T T F F F 1.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 171.4 + Time prior to 1st pass: 171.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.6188569394 -6.32D+03 1.48D-02 2.09D+00 171.7 + 9.36D-03 2.09D+00 + d= 0,ls=0.0,diis 2 -6315.6434936832 -2.46D-02 2.09D-03 1.58D-03 171.9 + 4.71D-03 1.49D-03 + d= 0,ls=0.0,diis 3 -6315.6445604964 -1.07D-03 9.22D-04 1.36D-04 172.2 + 4.89D-04 1.09D-04 + d= 0,ls=0.0,diis 4 -6315.6446477924 -8.73D-05 2.13D-04 4.53D-06 172.4 + 2.81D-04 4.62D-06 + d= 0,ls=0.0,diis 5 -6315.6446525279 -4.74D-06 1.10D-05 5.29D-09 172.6 + 7.74D-06 3.37D-09 + d= 0,ls=0.0,diis 6 -6315.6446525326 -4.73D-09 1.18D-06 8.12D-11 172.9 + 4.68D-07 1.16D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.644652532606 + One electron energy = -8692.682395968179 + Coulomb energy = 2543.588603395471 + Exchange-Corr. energy = -166.550859959897 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000055225 + + Total iterative time = 1.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.010115D+01 + MO Center= -3.5D-17, 2.8D-16, 4.2D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 -0.862565 1 Sb dzz 25 0.852198 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.521717D+00 + MO Center= -3.3D-16, 1.2D-16, 2.3D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.176152 1 Sb s 3 0.702616 1 Sb s + 2 -0.263248 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.050494D+00 + MO Center= -1.6D-16, -1.5D-18, 1.4D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.146159 1 Sb pz 12 -0.678243 1 Sb pz + 9 -0.198589 1 Sb pz 14 0.194625 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.050494D+00 + MO Center= -3.9D-16, -5.3D-16, 6.5D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.153886 1 Sb py 11 -0.682816 1 Sb py + 8 -0.199927 1 Sb py 15 -0.189757 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-4.050494D+00 + MO Center= 8.0D-16, 1.3D-16, 2.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.161405 1 Sb px 10 -0.687265 1 Sb px + 7 -0.201230 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.523442D+00 + MO Center= -5.2D-16, 1.5D-16, -3.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.974614 1 Sb dyy 28 -0.844671 1 Sb dxx + 25 -0.357208 1 Sb dyy 22 0.309582 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.523442D+00 + MO Center= 7.1D-17, -2.6D-16, -6.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.856557 1 Sb dzz 32 0.830661 1 Sb dyz + 30 0.537719 1 Sb dxz 28 -0.499104 1 Sb dxx + 29 0.431089 1 Sb dxy 31 -0.357453 1 Sb dyy + 27 -0.313939 1 Sb dzz 26 -0.304448 1 Sb dyz + 24 -0.197081 1 Sb dxz 22 0.182928 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.523442D+00 + MO Center= 3.8D-16, 3.6D-16, -7.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.957697 1 Sb dyz 29 0.859737 1 Sb dxy + 30 0.773430 1 Sb dxz 33 -0.606305 1 Sb dzz + 28 0.387963 1 Sb dxx 26 -0.351008 1 Sb dyz + 23 -0.315104 1 Sb dxy 24 -0.283472 1 Sb dxz + 27 0.222218 1 Sb dzz 31 0.218342 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.523442D+00 + MO Center= 1.7D-16, -2.7D-16, 6.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.324727 1 Sb dyz 29 -0.945191 1 Sb dxy + 30 -0.829950 1 Sb dxz 26 -0.485529 1 Sb dyz + 23 0.346424 1 Sb dxy 24 0.304187 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.523442D+00 + MO Center= 1.3D-16, 1.2D-16, -1.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -1.343561 1 Sb dxz 29 1.252020 1 Sb dxy + 24 0.492432 1 Sb dxz 23 -0.458881 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-5.863267D-01 + MO Center= -6.1D-15, -2.1D-15, 3.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.673079 1 Sb s 4 0.477098 1 Sb s + 6 0.441302 1 Sb s 3 0.236882 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.776401D-01 + MO Center= 1.5D-15, 2.8D-17, -5.5D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.855726 1 Sb pz 15 -0.423826 1 Sb pz + 17 -0.330373 1 Sb py 21 -0.203942 1 Sb pz + 12 0.191059 1 Sb pz 14 0.163628 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-2.776401D-01 + MO Center= 5.3D-15, -8.3D-15, -4.4D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.823691 1 Sb px 13 -0.407959 1 Sb px + 17 -0.384135 1 Sb py 19 -0.196307 1 Sb px + 14 0.190255 1 Sb py 10 0.183907 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.776401D-01 + MO Center= -5.3D-15, -1.7D-15, 7.0D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.765008 1 Sb py 16 0.403667 1 Sb px + 14 -0.378894 1 Sb py 18 0.306201 1 Sb pz + 13 -0.199929 1 Sb px 20 -0.182321 1 Sb py + 11 0.170805 1 Sb py 15 -0.151656 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.456487D-01 + MO Center= 5.0D-14, 8.1D-13, -7.9D-14, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.766045 1 Sb s 5 -1.958064 1 Sb s + 34 -1.127715 1 Sb dxx 37 -1.127715 1 Sb dyy + 39 -1.127715 1 Sb dzz 28 -0.421815 1 Sb dxx + 31 -0.421815 1 Sb dyy 33 -0.421815 1 Sb dzz + 3 -0.344526 1 Sb s 4 -0.344265 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.825657D-01 + MO Center= 1.5D-14, -5.5D-15, -6.1D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.332863 1 Sb pz 18 1.157890 1 Sb pz + 15 -0.387514 1 Sb pz 20 0.225589 1 Sb py + 17 0.195975 1 Sb py 12 0.167449 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.825657D-01 + MO Center= -3.5D-13, -1.6D-13, 5.9D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.198907 1 Sb px 16 1.041519 1 Sb px + 20 0.607979 1 Sb py 17 0.528166 1 Sb py + 13 -0.348568 1 Sb px 14 -0.176763 1 Sb py + 21 -0.153507 1 Sb pz 10 0.150620 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.825657D-01 + MO Center= 2.8D-13, -6.0D-13, 1.1D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.187456 1 Sb py 17 1.031571 1 Sb py + 19 -0.624530 1 Sb px 16 -0.542544 1 Sb px + 14 -0.345239 1 Sb py 13 0.181575 1 Sb px + 21 -0.174618 1 Sb pz 18 -0.151695 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.608876D-01 + MO Center= 2.1D-14, -4.5D-14, -3.7D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.369228 1 Sb dxy 36 1.177340 1 Sb dxz + 29 -0.440526 1 Sb dxy 30 -0.378789 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.608876D-01 + MO Center= -3.3D-15, -5.3D-15, 6.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.368326 1 Sb dxz 35 -1.177886 1 Sb dxy + 30 -0.440236 1 Sb dxz 29 0.378965 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.608876D-01 + MO Center= -2.9D-18, -4.6D-16, -6.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.805109 1 Sb dyz 32 -0.580764 1 Sb dyz + 26 0.194347 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.608876D-01 + MO Center= -3.5D-15, 2.3D-15, -3.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.042772 1 Sb dxx 37 -0.526601 1 Sb dyy + 39 -0.516170 1 Sb dzz 28 -0.335494 1 Sb dxx + 31 0.169425 1 Sb dyy 33 0.166069 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 2.608876D-01 + MO Center= -8.8D-17, 1.9D-14, 7.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.906078 1 Sb dzz 37 0.900056 1 Sb dyy + 33 0.291516 1 Sb dzz 31 -0.289578 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.986262D-01 + MO Center= 5.1D-16, -3.8D-15, 2.3D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.994605 1 Sb s 34 -2.661233 1 Sb dxx + 37 -2.661233 1 Sb dyy 39 -2.661233 1 Sb dzz + 28 -1.080923 1 Sb dxx 31 -1.080923 1 Sb dyy + 33 -1.080923 1 Sb dzz 5 0.706928 1 Sb s + 4 -0.555094 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.009846D+01 + MO Center= -1.0D-16, 3.0D-17, -8.2D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.975801 1 Sb dzz 22 -0.530281 1 Sb dxx + 25 -0.445520 1 Sb dyy 23 -0.208465 1 Sb dxy + 24 0.185100 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.513556D+00 + MO Center= -3.0D-16, 1.6D-16, 1.9D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.164806 1 Sb s 3 0.702161 1 Sb s + 2 -0.263187 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.040725D+00 + MO Center= 3.6D-16, 1.1D-17, -2.5D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.995886 1 Sb py 15 -0.610466 1 Sb pz + 11 -0.589164 1 Sb py 12 0.361150 1 Sb pz + 8 -0.172504 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.040725D+00 + MO Center= 5.0D-16, -3.9D-16, 3.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.925389 1 Sb px 15 -0.569765 1 Sb pz + 10 -0.547458 1 Sb px 14 -0.439130 1 Sb py + 12 0.337072 1 Sb pz 11 0.259788 1 Sb py + 7 -0.160293 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.040725D+00 + MO Center= 1.2D-16, -3.5D-18, -3.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.822503 1 Sb pz 13 0.712821 1 Sb px + 12 -0.486591 1 Sb pz 14 0.434958 1 Sb py + 10 -0.421703 1 Sb px 11 -0.257320 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.510030D+00 + MO Center= -1.5D-16, -8.4D-17, 1.0D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.025670 1 Sb dxx 31 -0.740382 1 Sb dyy + 22 -0.375716 1 Sb dxx 33 -0.285288 1 Sb dzz + 25 0.271211 1 Sb dyy 32 0.189637 1 Sb dyz + + Vector 20 Occ=1.000000D+00 E=-1.510030D+00 + MO Center= -1.5D-16, -1.8D-16, 3.9D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.955848 1 Sb dzz 31 -0.714625 1 Sb dyy + 32 -0.465616 1 Sb dyz 30 0.440065 1 Sb dxz + 27 -0.350139 1 Sb dzz 25 0.261776 1 Sb dyy + 28 -0.241223 1 Sb dxx 29 -0.210636 1 Sb dxy + 26 0.170561 1 Sb dyz 24 -0.161201 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.510030D+00 + MO Center= -5.5D-17, -7.7D-17, 3.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.710277 1 Sb dyz 26 -0.626496 1 Sb dyz + 30 0.557641 1 Sb dxz 33 0.221966 1 Sb dzz + 24 -0.204271 1 Sb dxz 28 -0.167372 1 Sb dxx + 29 0.152740 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.510030D+00 + MO Center= 3.4D-16, -4.8D-17, -1.0D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.700597 1 Sb dxz 24 -0.622951 1 Sb dxz + 32 -0.445757 1 Sb dyz 33 -0.301123 1 Sb dzz + 31 0.264382 1 Sb dyy 26 0.163286 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.510030D+00 + MO Center= 7.7D-18, 3.1D-16, 2.3D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.828531 1 Sb dxy 23 -0.669814 1 Sb dxy + 32 -0.208228 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-4.210911D-01 + MO Center= -7.0D-15, -8.5D-16, 4.5D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.726326 1 Sb s 4 0.556156 1 Sb s + 5 0.490968 1 Sb s 3 0.220391 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-8.184893D-02 + MO Center= -1.2D-15, -5.0D-15, -6.0D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.653780 1 Sb pz 18 -0.444570 1 Sb pz + 15 0.281290 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-8.184893D-02 + MO Center= -5.1D-15, -8.1D-15, 3.5D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.639948 1 Sb py 17 -0.435164 1 Sb py + 14 0.275338 1 Sb py 19 0.151931 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-8.184893D-02 + MO Center= 5.5D-16, -2.4D-15, -1.7D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.652685 1 Sb px 16 -0.443826 1 Sb px + 13 0.280818 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 6.122013D-02 + MO Center= 8.0D-14, 6.5D-14, 1.1D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.420357 1 Sb s 5 -1.881220 1 Sb s + 34 -1.443606 1 Sb dxx 37 -1.443606 1 Sb dyy + 39 -1.443606 1 Sb dzz 28 -0.567898 1 Sb dxx + 31 -0.567898 1 Sb dyy 33 -0.567898 1 Sb dzz + 4 -0.478154 1 Sb s 3 -0.359039 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.670145D-01 + MO Center= 4.5D-15, -3.2D-15, -1.7D-15, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.165944 1 Sb px 19 0.981417 1 Sb px + 18 -0.799515 1 Sb pz 21 -0.672980 1 Sb pz + 13 -0.430083 1 Sb px 15 0.294918 1 Sb pz + 10 0.187961 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.670145D-01 + MO Center= -7.6D-14, -1.5D-14, -1.0D-13, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.159514 1 Sb pz 21 0.976005 1 Sb pz + 16 0.808999 1 Sb px 19 0.680963 1 Sb px + 15 -0.427711 1 Sb pz 13 -0.298416 1 Sb px + 12 0.186925 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.670145D-01 + MO Center= -2.4D-15, -4.4D-14, 6.8D-15, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.408049 1 Sb py 20 1.185205 1 Sb py + 14 -0.519388 1 Sb py 11 0.226991 1 Sb py + 18 -0.176926 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 3.057570D-01 + MO Center= 5.9D-15, -7.6D-16, 4.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.797038 1 Sb dxz 30 -0.548428 1 Sb dxz + 24 0.182545 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.057570D-01 + MO Center= 4.1D-15, 9.6D-15, -4.0D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.762706 1 Sb dxy 29 -0.537951 1 Sb dxy + 38 -0.385226 1 Sb dyz 23 0.179057 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 3.057570D-01 + MO Center= -2.8D-16, 2.2D-15, -2.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.759373 1 Sb dyz 32 -0.536934 1 Sb dyz + 35 0.376420 1 Sb dxy 26 0.178719 1 Sb dyz + 36 0.161820 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.057570D-01 + MO Center= 3.4D-15, 6.2D-16, -3.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.003677 1 Sb dzz 34 -0.747384 1 Sb dxx + 33 -0.306307 1 Sb dzz 37 -0.256293 1 Sb dyy + 28 0.228090 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 3.057570D-01 + MO Center= 3.3D-16, 3.9D-15, -1.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.010975 1 Sb dyy 34 -0.727444 1 Sb dxx + 31 -0.308534 1 Sb dyy 39 -0.283531 1 Sb dzz + 28 0.222005 1 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.534955D-01 + MO Center= -6.2D-15, -3.5D-15, -7.0D-15, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.434376 1 Sb s 34 -2.536050 1 Sb dxx + 37 -2.536050 1 Sb dyy 39 -2.536050 1 Sb dzz + 28 -1.100868 1 Sb dxx 31 -1.100868 1 Sb dyy + 33 -1.100868 1 Sb dzz 5 1.004486 1 Sb s + 4 -0.642830 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 8 9 7 11 + overlap 1.000 1.000 0.758 0.876 0.681 1.000 0.992 0.886 0.880 0.665 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 10 13 14 15 18 16 17 19 21 + overlap 0.680 0.654 0.783 0.813 1.000 0.678 0.926 0.733 0.906 0.697 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 23 22 24 25 27 26 28 30 29 + overlap 0.571 0.608 0.722 0.998 0.780 0.887 0.777 0.991 0.792 0.705 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 33 32 34 35 36 37 38 39 + overlap 0.822 0.767 0.795 0.971 0.712 0.712 0.993 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7558 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 9.99E-4 1.00E-3 1.00E-3 3.08E-4 3.10E-4 3.12E-4 5.20E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.5 1.5 1.5 1.5 0.24 0.0 0.0 0.0 +dft:xcrho 54 63 84 0.38 0.39 0.41 0.39 0.40 0.41 4.85E-3 0.0 0.0 0.0 +dft:tabcd 53 62 84 0.25 0.26 0.26 0.25 0.26 0.27 3.17E-3 0.0 0.0 0.0 +dft:ebf 54 63 84 6.30E-2 6.77E-2 7.10E-2 6.04E-2 6.40E-2 6.67E-2 7.94E-4 0.0 0.0 0.0 +dft:excf 53 62 84 0.11 0.11 0.12 0.11 0.11 0.12 1.42E-3 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.75E-3 4.00E-3 3.35E-3 3.35E-3 3.35E-3 2.58E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.63E-5 4.94E-5 5.29E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 9.99E-4 1.00E-3 1.92E-3 1.92E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 6.75E-3 7.00E-3 6.12E-3 6.13E-3 6.13E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.5 1.5 1.5 1.5 1.5 0.24 0.0 0.0 0.0 +dft:dgemm 91 91 91 3.00E-3 4.00E-3 5.00E-3 5.68E-3 5.79E-3 5.83E-3 6.40E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 5.75E-3 7.00E-3 7.14E-3 7.15E-3 7.16E-3 7.16E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 +dft:total 1 1 1 1.7 1.7 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 2.40D-04s + + + Task times cpu: 1.7s wall: 1.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F T 0.000000 0.000000 + 35 F F T T F 0.000000 1.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 T T F F F 1.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-HF Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + M06-HF Exchange Functional 1.000 + M06-HF Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 173.1 + Time prior to 1st pass: 173.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6316.1801466332 -6.32D+03 1.68D-02 5.96D+00 173.3 + 2.31D-02 5.94D+00 + d= 0,ls=0.0,diis 2 -6316.2286013674 -4.85D-02 2.50D-03 2.57D-03 173.6 + 1.27D-02 1.97D-03 + d= 0,ls=0.0,diis 3 -6316.2303021618 -1.70D-03 8.97D-04 1.28D-04 173.8 + 3.39D-03 4.03D-04 + d= 0,ls=0.0,diis 4 -6316.2305184878 -2.16D-04 3.95D-04 1.59D-05 174.1 + 9.59D-04 1.50D-05 + d= 0,ls=0.0,diis 5 -6316.2305446422 -2.62D-05 9.74D-05 5.23D-07 174.3 + 3.48D-04 1.40D-06 + Resetting Diis + d= 0,ls=0.0,diis 6 -6316.2305466557 -2.01D-06 2.12D-05 2.67D-08 174.6 + 7.52D-05 2.79D-08 + d= 0,ls=0.0,diis 7 -6316.2305467053 -4.95D-08 2.97D-06 5.02D-10 174.8 + 1.07D-05 3.38D-09 + d= 0,ls=0.0,diis 8 -6316.2305467065 -1.29D-09 4.94D-07 3.69D-11 175.1 + 3.48D-06 2.19D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6316.230546706549 + One electron energy = -8693.148366645682 + Coulomb energy = 2544.043330330115 + Exchange-Corr. energy = -167.125510390981 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000045841 + + Total iterative time = 2.0s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.064098D+01 + MO Center= 9.5D-18, -1.1D-16, 3.8D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.104049 1 Sb dyz 27 0.706213 1 Sb dzz + 22 -0.481377 1 Sb dxx 24 0.414132 1 Sb dxz + 25 -0.224836 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.707242D+00 + MO Center= -8.9D-17, -1.2D-17, 9.3D-17, r^2= 2.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.186879 1 Sb s 3 0.713549 1 Sb s + 2 -0.263848 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.246642D+00 + MO Center= -4.5D-16, -1.0D-16, 8.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.075147 1 Sb pz 12 -0.637523 1 Sb pz + 14 0.454561 1 Sb py 11 -0.269538 1 Sb py + 9 -0.186791 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.246642D+00 + MO Center= -1.6D-16, 8.8D-16, 1.5D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.978962 1 Sb py 11 -0.580489 1 Sb py + 13 0.501038 1 Sb px 15 -0.393740 1 Sb pz + 10 -0.297097 1 Sb px 12 0.233473 1 Sb pz + 8 -0.170080 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.246642D+00 + MO Center= -1.4D-15, 4.5D-16, 1.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.054290 1 Sb px 10 -0.625156 1 Sb px + 14 -0.446592 1 Sb py 11 0.264813 1 Sb py + 15 0.231226 1 Sb pz 7 -0.183167 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.668202D+00 + MO Center= 3.3D-16, -8.6D-16, -3.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.009228 1 Sb dxx 31 -0.789135 1 Sb dyy + 22 -0.367963 1 Sb dxx 25 0.287718 1 Sb dyy + 33 -0.220093 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.668202D+00 + MO Center= 7.0D-16, -9.7D-16, -1.5D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.038671 1 Sb dzz 31 -0.710627 1 Sb dyy + 27 -0.378698 1 Sb dzz 28 -0.328044 1 Sb dxx + 25 0.259094 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.668202D+00 + MO Center= 1.1D-16, 1.8D-16, 6.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.757175 1 Sb dxy 23 -0.640664 1 Sb dxy + 32 -0.502234 1 Sb dyz 30 0.209833 1 Sb dxz + 26 0.183114 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.668202D+00 + MO Center= -1.3D-16, 2.1D-16, -8.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.751041 1 Sb dyz 26 -0.638427 1 Sb dyz + 29 0.461732 1 Sb dxy 30 0.315652 1 Sb dxz + 23 -0.168347 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.668202D+00 + MO Center= 6.0D-16, -7.8D-17, 5.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.800049 1 Sb dxz 24 -0.656296 1 Sb dxz + 29 -0.286187 1 Sb dxy 32 -0.248910 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-6.972705D-01 + MO Center= 5.0D-15, -4.0D-16, 1.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.685667 1 Sb s 4 0.502041 1 Sb s + 6 0.469142 1 Sb s 3 0.249861 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.465464D-01 + MO Center= -3.1D-15, 3.4D-16, -6.8D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.692190 1 Sb pz 16 0.597148 1 Sb px + 15 -0.343686 1 Sb pz 13 -0.296496 1 Sb px + 17 -0.193101 1 Sb py 12 0.155478 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.465464D-01 + MO Center= -3.8D-15, 7.5D-16, 8.2D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.606014 1 Sb pz 16 0.561226 1 Sb px + 17 -0.436778 1 Sb py 15 0.300898 1 Sb pz + 13 -0.278659 1 Sb px 14 0.216869 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-3.465464D-01 + MO Center= 2.0D-15, -4.4D-15, 2.0D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.803081 1 Sb py 16 0.448822 1 Sb px + 14 -0.398745 1 Sb py 13 -0.222849 1 Sb px + 11 0.180386 1 Sb py 20 -0.171249 1 Sb py + 18 -0.163160 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.827387D-01 + MO Center= -3.6D-13, 7.3D-13, 2.2D-13, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.760662 1 Sb s 5 -1.931702 1 Sb s + 34 -1.126495 1 Sb dxx 37 -1.126495 1 Sb dyy + 39 -1.126495 1 Sb dzz 28 -0.446123 1 Sb dxx + 31 -0.446123 1 Sb dyy 33 -0.446123 1 Sb dzz + 4 -0.390959 1 Sb s 3 -0.351031 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.020750D-01 + MO Center= -5.2D-14, 1.4D-14, -8.9D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.290122 1 Sb pz 18 1.105633 1 Sb pz + 19 0.416466 1 Sb px 15 -0.370527 1 Sb pz + 16 0.356911 1 Sb px 12 0.160633 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.020750D-01 + MO Center= -2.7D-14, -4.6D-14, -1.0D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.087538 1 Sb px 16 0.932019 1 Sb px + 20 0.737643 1 Sb py 17 0.632159 1 Sb py + 21 -0.334438 1 Sb pz 13 -0.312344 1 Sb px + 18 -0.286613 1 Sb pz 14 -0.211853 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.020750D-01 + MO Center= 4.0D-13, -6.9D-13, -1.1D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.137428 1 Sb py 17 0.974774 1 Sb py + 19 -0.694638 1 Sb px 16 -0.595304 1 Sb px + 14 -0.326672 1 Sb py 21 0.249882 1 Sb pz + 18 0.214148 1 Sb pz 13 0.199502 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.054005D-01 + MO Center= 4.8D-14, -8.3D-15, -1.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.611376 1 Sb dxz 38 -0.685866 1 Sb dyz + 30 -0.519750 1 Sb dxz 35 0.441807 1 Sb dxy + 32 0.221226 1 Sb dyz 24 0.173278 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 3.054005D-01 + MO Center= -2.9D-15, -6.6D-16, 6.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.682467 1 Sb dxy 36 -0.586867 1 Sb dxz + 29 -0.542681 1 Sb dxy 38 -0.295009 1 Sb dyz + 30 0.189294 1 Sb dxz 23 0.180922 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 3.054005D-01 + MO Center= -8.4D-16, -1.4D-15, -1.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.644596 1 Sb dyz 36 0.566739 1 Sb dxz + 32 -0.530465 1 Sb dyz 35 0.486055 1 Sb dxy + 30 -0.182802 1 Sb dxz 26 0.176850 1 Sb dyz + 29 -0.156777 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.054005D-01 + MO Center= -8.9D-15, 1.5D-14, 1.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.004632 1 Sb dxx 37 -0.744331 1 Sb dyy + 28 -0.324044 1 Sb dxx 39 -0.260301 1 Sb dzz + 31 0.240084 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 3.054005D-01 + MO Center= 1.1D-15, -7.7D-16, -3.1D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.009764 1 Sb dzz 37 -0.730309 1 Sb dyy + 33 -0.325700 1 Sb dzz 34 -0.279455 1 Sb dxx + 31 0.235562 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.881062D-01 + MO Center= 1.3D-15, -2.4D-15, -1.4D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.043348 1 Sb s 34 -2.686529 1 Sb dxx + 37 -2.686529 1 Sb dyy 39 -2.686529 1 Sb dzz + 28 -1.138706 1 Sb dxx 31 -1.138706 1 Sb dyy + 33 -1.138706 1 Sb dzz 5 0.736862 1 Sb s + 4 -0.656738 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.063809D+01 + MO Center= 1.5D-16, 5.3D-17, -4.9D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.860265 1 Sb dzz 22 -0.695159 1 Sb dxx + 24 -0.513303 1 Sb dxz 23 -0.406759 1 Sb dxy + 26 -0.195841 1 Sb dyz 25 -0.165105 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.699241D+00 + MO Center= 3.0D-16, -5.4D-16, -1.7D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.180711 1 Sb s 3 0.713876 1 Sb s + 2 -0.264082 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.235264D+00 + MO Center= 1.1D-15, -8.3D-16, -4.4D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.008817 1 Sb px 10 -0.598126 1 Sb px + 15 0.484876 1 Sb pz 14 0.340409 1 Sb py + 12 -0.287482 1 Sb pz 11 -0.201828 1 Sb py + 7 -0.175263 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-4.235264D+00 + MO Center= -2.0D-16, 1.1D-15, -1.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.117372 1 Sb py 11 -0.662489 1 Sb py + 13 -0.335959 1 Sb px 10 0.199190 1 Sb px + 8 -0.194123 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.235264D+00 + MO Center= 5.5D-16, -4.6D-16, 4.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.061266 1 Sb pz 12 -0.629223 1 Sb pz + 13 -0.487969 1 Sb px 10 0.289316 1 Sb px + 9 -0.184375 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.651847D+00 + MO Center= -2.8D-15, -7.6D-16, -3.2D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.987579 1 Sb dxx 31 -0.836514 1 Sb dyy + 22 -0.359852 1 Sb dxx 25 0.304807 1 Sb dyy + 32 0.168279 1 Sb dyz 33 -0.151065 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.651847D+00 + MO Center= 3.0D-16, -2.8D-16, -2.0D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.056404 1 Sb dzz 31 -0.658442 1 Sb dyy + 28 -0.397962 1 Sb dxx 27 -0.384930 1 Sb dzz + 25 0.239922 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.651847D+00 + MO Center= -3.8D-17, 2.9D-16, 4.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.833494 1 Sb dyz 26 -0.668084 1 Sb dyz + 29 -0.151144 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.651847D+00 + MO Center= 3.7D-16, 8.1D-17, 4.2D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.751978 1 Sb dxy 23 -0.638382 1 Sb dxy + 30 0.579475 1 Sb dxz 24 -0.211148 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.651847D+00 + MO Center= -5.1D-17, -3.0D-17, 7.8D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.753174 1 Sb dxz 24 -0.638818 1 Sb dxz + 29 -0.571764 1 Sb dxy 23 0.208338 1 Sb dxy + 32 -0.161195 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-4.579204D-01 + MO Center= -6.5D-15, 4.1D-15, 1.8D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.683437 1 Sb s 5 0.481825 1 Sb s + 6 0.386911 1 Sb s 3 0.245381 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-6.998560D-02 + MO Center= -9.0D-15, -6.5D-15, -1.6D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.842691 1 Sb pz 19 0.454815 1 Sb px + 20 0.234904 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-6.998560D-02 + MO Center= 7.7D-15, 5.2D-15, 1.1D-15, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.839984 1 Sb px 20 -0.382612 1 Sb py + 21 -0.346699 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-6.998560D-02 + MO Center= 7.2D-15, 4.4D-14, -1.3D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.877834 1 Sb py 21 -0.376611 1 Sb pz + 19 0.244409 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 4.828231D-02 + MO Center= 4.4D-15, -1.5D-14, 1.3D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.677747 1 Sb s 5 -1.844536 1 Sb s + 34 -1.552559 1 Sb dxx 37 -1.552559 1 Sb dyy + 39 -1.552559 1 Sb dzz 28 -0.582060 1 Sb dxx + 31 -0.582060 1 Sb dyy 33 -0.582060 1 Sb dzz + 4 -0.424779 1 Sb s 3 -0.347228 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.603560D-01 + MO Center= 4.3D-15, 2.5D-16, 2.9D-14, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.435492 1 Sb pz 21 0.916635 1 Sb pz + 15 -0.566656 1 Sb pz 17 0.342339 1 Sb py + 12 0.250357 1 Sb pz 20 0.218601 1 Sb py + 16 0.211448 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.603560D-01 + MO Center= -6.7D-15, -3.4D-14, 1.1D-14, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.368814 1 Sb py 20 0.874058 1 Sb py + 14 -0.540335 1 Sb py 16 0.442222 1 Sb px + 18 -0.391576 1 Sb pz 19 0.282381 1 Sb px + 21 -0.250042 1 Sb pz 11 0.238728 1 Sb py + 13 -0.174566 1 Sb px 15 0.154574 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.603560D-01 + MO Center= 2.7D-14, -8.0D-15, -2.9D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.407932 1 Sb px 19 0.899037 1 Sb px + 13 -0.555777 1 Sb px 17 -0.481348 1 Sb py + 20 -0.307366 1 Sb py 10 0.245550 1 Sb px + 14 0.190011 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.089798D-01 + MO Center= 3.3D-15, 5.5D-15, 1.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.616835 1 Sb dxy 36 0.703894 1 Sb dxz + 29 -0.485870 1 Sb dxy 38 -0.391975 1 Sb dyz + 30 -0.211525 1 Sb dxz 23 0.160828 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 3.089798D-01 + MO Center= -6.6D-15, 3.6D-16, -6.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.343722 1 Sb dxz 38 -0.901174 1 Sb dyz + 35 -0.803469 1 Sb dxy 30 -0.403798 1 Sb dxz + 32 0.270809 1 Sb dyz 29 0.241448 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 3.089798D-01 + MO Center= 3.6D-16, 2.0D-16, -1.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.515753 1 Sb dyz 36 0.980923 1 Sb dxz + 32 -0.455494 1 Sb dyz 30 -0.294774 1 Sb dxz + 26 0.150774 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.089798D-01 + MO Center= -8.6D-15, 3.0D-15, -5.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.018496 1 Sb dyy 34 -0.703711 1 Sb dxx + 39 -0.314785 1 Sb dzz 31 -0.306065 1 Sb dyy + 28 0.211470 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 3.089798D-01 + MO Center= -1.6D-14, 5.0D-15, -1.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.994317 1 Sb dzz 34 -0.769770 1 Sb dxx + 33 -0.298799 1 Sb dzz 28 0.231321 1 Sb dxx + 37 -0.224546 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 6.786299D-01 + MO Center= 1.8D-16, -2.6D-15, 1.8D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.280724 1 Sb s 34 -2.526266 1 Sb dxx + 37 -2.526266 1 Sb dyy 39 -2.526266 1 Sb dzz + 5 1.258833 1 Sb s 28 -1.252498 1 Sb dxx + 31 -1.252498 1 Sb dyy 33 -1.252498 1 Sb dzz + 4 -0.919679 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 4 5 6 7 8 9 12 + overlap 1.000 1.000 0.720 0.693 0.846 1.000 0.780 0.821 0.958 0.917 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 11 14 10 15 18 17 16 19 20 + overlap 0.899 0.784 0.765 0.719 1.000 0.829 0.702 0.749 0.995 0.996 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 21 23 24 25 26 27 28 29 30 + overlap 0.924 0.935 0.986 0.998 0.696 0.729 0.753 0.984 0.756 0.635 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 33 32 34 35 36 37 38 39 + overlap 0.607 0.744 0.742 0.925 0.848 0.848 0.984 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7562 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 8 8 8 0.0 0.0 0.0 4.03E-4 4.06E-4 4.09E-4 5.11E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 8 8 8 1.9 1.9 2.0 2.0 2.0 2.0 0.24 0.0 0.0 0.0 +dft:xcrho 56 84 128 0.51 0.53 0.54 0.52 0.53 0.54 4.25E-3 0.0 0.0 0.0 +dft:tabcd 56 84 128 0.33 0.34 0.36 0.33 0.35 0.36 2.79E-3 0.0 0.0 0.0 +dft:ebf 56 84 128 8.00E-2 8.67E-2 9.40E-2 8.02E-2 8.51E-2 8.88E-2 6.94E-4 0.0 0.0 0.0 +dft:excf 56 84 128 0.16 0.17 0.18 0.16 0.17 0.17 1.35E-3 0.0 0.0 0.0 +dft:diag 17 17 17 3.00E-3 3.50E-3 4.00E-3 4.34E-3 4.36E-3 4.38E-3 2.58E-4 0.0 0.0 0.0 +dft:vcoul 8 8 8 0.0 0.0 0.0 6.37E-5 6.79E-5 7.44E-5 9.30E-6 0.0 0.0 0.0 +dft:bld12 16 16 16 4.00E-3 4.00E-3 4.00E-3 2.58E-3 2.58E-3 2.59E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 8 8 8 9.00E-3 9.00E-3 9.00E-3 8.32E-3 8.33E-3 8.33E-3 1.04E-3 0.0 0.0 0.0 +dft:fockb 8 8 8 1.9 2.0 2.0 2.0 2.0 2.0 0.24 0.0 0.0 0.0 +dft:dgemm 121 121 121 1.00E-2 1.00E-2 1.00E-2 7.55E-3 7.69E-3 7.74E-3 6.40E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 4.75E-3 5.00E-3 7.18E-3 7.19E-3 7.20E-3 7.20E-3 0.0 0.0 0.0 +dft:scf 1 1 1 2.1 2.1 2.2 2.2 2.2 2.2 2.2 0.0 0.0 0.0 +dft:total 1 1 1 2.2 2.2 2.2 2.2 2.2 2.2 2.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 5.34D+02 + with a timing overhead of 2.67D-04s + + + Task times cpu: 2.2s wall: 2.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.522300 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 T T T T T 1.000000 1.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M08-HX Method XC Functional + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + M08-HX Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 175.3 + Time prior to 1st pass: 175.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.6238814122 -6.32D+03 1.50D-02 3.09D+00 175.5 + 8.60D-03 3.08D+00 + d= 0,ls=0.0,diis 2 -6315.6464762961 -2.26D-02 1.78D-03 1.17D-03 175.7 + 3.76D-03 1.17D-03 + d= 0,ls=0.0,diis 3 -6315.6471676132 -6.91D-04 8.40D-04 1.18D-04 176.0 + 4.66D-04 9.59D-05 + d= 0,ls=0.0,diis 4 -6315.6472281475 -6.05D-05 1.58D-04 1.47D-06 176.2 + 3.26D-04 3.71D-06 + d= 0,ls=0.0,diis 5 -6315.6472320591 -3.91D-06 2.31D-05 1.25D-08 176.5 + 4.53D-05 4.99D-08 + d= 0,ls=0.0,diis 6 -6315.6472321142 -5.51D-08 1.03D-06 3.37D-11 176.7 + 7.06D-07 3.04D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.647232114249 + One electron energy = -8691.756796406524 + Coulomb energy = 2542.621813805918 + Exchange-Corr. energy = -166.512249513643 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000067475 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.009769D+01 + MO Center= -2.1D-16, 9.0D-17, 1.9D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.449371 1 Sb dyz 27 0.437489 1 Sb dzz + 22 -0.386826 1 Sb dxx 24 0.317312 1 Sb dxz + 23 -0.272528 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.508942D+00 + MO Center= 1.8D-16, 6.0D-18, 5.2D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.158607 1 Sb s 3 0.699218 1 Sb s + 2 -0.264455 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.050654D+00 + MO Center= 4.2D-16, 6.4D-17, 1.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.902430 1 Sb pz 13 -0.719242 1 Sb px + 12 -0.534769 1 Sb pz 10 0.426214 1 Sb px + 14 -0.192283 1 Sb py 9 -0.156743 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.050654D+00 + MO Center= 2.6D-16, -5.9D-17, -8.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.908498 1 Sb px 15 0.735225 1 Sb pz + 10 -0.538364 1 Sb px 12 -0.435685 1 Sb pz + 7 -0.157797 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.050654D+00 + MO Center= 1.1D-16, -3.2D-17, -1.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.152802 1 Sb py 11 -0.683136 1 Sb py + 8 -0.200230 1 Sb py 13 -0.161197 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.526627D+00 + MO Center= 1.2D-15, 8.1D-16, -2.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.945827 1 Sb dyy 28 -0.838831 1 Sb dxx + 25 -0.346833 1 Sb dyy 22 0.307598 1 Sb dxx + 30 0.302939 1 Sb dxz 29 0.275734 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.526627D+00 + MO Center= -8.1D-18, 4.5D-16, 4.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.404719 1 Sb dxz 29 1.097297 1 Sb dxy + 24 -0.515109 1 Sb dxz 23 -0.402377 1 Sb dxy + 28 0.244166 1 Sb dxx 31 -0.174599 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.526627D+00 + MO Center= -4.6D-16, -4.6D-16, 1.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.966361 1 Sb dzz 28 -0.565198 1 Sb dxx + 32 -0.522260 1 Sb dyz 30 0.408957 1 Sb dxz + 31 -0.401163 1 Sb dyy 27 -0.354363 1 Sb dzz + 29 -0.345172 1 Sb dxy 22 0.207257 1 Sb dxx + 26 0.191512 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.526627D+00 + MO Center= -4.5D-16, 4.0D-16, -1.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.409326 1 Sb dxy 30 -1.058931 1 Sb dxz + 23 -0.516798 1 Sb dxy 24 0.388308 1 Sb dxz + 33 0.301956 1 Sb dzz 28 -0.159613 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.526627D+00 + MO Center= -6.5D-17, 3.9D-16, -4.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.757187 1 Sb dyz 26 -0.644358 1 Sb dyz + 33 0.296456 1 Sb dzz 30 0.184460 1 Sb dxz + 31 -0.151454 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-5.767238D-01 + MO Center= 5.8D-15, 2.9D-16, 2.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.658736 1 Sb s 4 0.512685 1 Sb s + 6 0.371611 1 Sb s 3 0.241256 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.735587D-01 + MO Center= -1.2D-14, -2.0D-14, 1.0D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.794336 1 Sb pz 16 -0.400903 1 Sb px + 15 -0.397053 1 Sb pz 21 -0.214029 1 Sb pz + 13 0.200394 1 Sb px 12 0.179379 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.735587D-01 + MO Center= -2.4D-15, -3.5D-15, -1.5D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.648630 1 Sb px 17 0.476246 1 Sb py + 18 0.397106 1 Sb pz 13 -0.324221 1 Sb px + 14 -0.238054 1 Sb py 15 -0.198496 1 Sb pz + 19 -0.174770 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.735587D-01 + MO Center= -1.3D-15, 1.8D-15, 1.4D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.751587 1 Sb py 16 -0.473054 1 Sb px + 14 -0.375685 1 Sb py 13 0.236458 1 Sb px + 20 -0.202511 1 Sb py 11 0.169726 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.200548D-01 + MO Center= 1.1D-13, -1.2D-14, 1.7D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.094617 1 Sb s 5 -1.890350 1 Sb s + 34 -1.277363 1 Sb dxx 37 -1.277363 1 Sb dyy + 39 -1.277363 1 Sb dzz 28 -0.509241 1 Sb dxx + 31 -0.509241 1 Sb dyy 33 -0.509241 1 Sb dzz + 4 -0.427135 1 Sb s 3 -0.347843 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.451150D-01 + MO Center= 5.9D-15, 5.0D-14, -1.6D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.333101 1 Sb pz 18 1.176810 1 Sb pz + 15 -0.397110 1 Sb pz 20 -0.203233 1 Sb py + 17 -0.179406 1 Sb py 12 0.172021 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.451150D-01 + MO Center= -1.0D-13, -2.6D-14, 3.3D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.317360 1 Sb px 16 1.162915 1 Sb px + 13 -0.392421 1 Sb px 20 0.290628 1 Sb py + 17 0.256556 1 Sb py 10 0.169990 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.451150D-01 + MO Center= 3.6D-15, -4.0D-15, 2.1D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.301604 1 Sb py 17 1.149006 1 Sb py + 14 -0.387727 1 Sb py 19 -0.288137 1 Sb px + 16 -0.254356 1 Sb px 21 0.206751 1 Sb pz + 18 0.182512 1 Sb pz 11 0.167957 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.472718D-01 + MO Center= -4.5D-17, -1.2D-15, 2.8D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.764300 1 Sb dxy 29 -0.566345 1 Sb dxy + 36 -0.364333 1 Sb dxz 23 0.189560 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 2.472718D-01 + MO Center= 8.7D-16, -3.3D-16, -4.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.755199 1 Sb dxz 30 -0.563423 1 Sb dxz + 35 0.377046 1 Sb dxy 38 0.198541 1 Sb dyz + 24 0.188582 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.472718D-01 + MO Center= -9.9D-16, 2.0D-15, -1.5D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.790551 1 Sb dyz 32 -0.574771 1 Sb dyz + 36 -0.221007 1 Sb dxz 26 0.192380 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.472718D-01 + MO Center= -8.1D-16, 1.5D-14, -4.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.985192 1 Sb dyy 39 -0.788608 1 Sb dzz + 31 -0.316249 1 Sb dyy 33 0.253145 1 Sb dzz + 34 -0.196584 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 2.472718D-01 + MO Center= -2.9D-15, -1.7D-15, -1.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.024105 1 Sb dxx 39 -0.682299 1 Sb dzz + 37 -0.341806 1 Sb dyy 28 -0.328740 1 Sb dxx + 33 0.219020 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 7.449568D-01 + MO Center= 3.0D-15, -7.8D-16, 1.5D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.762502 1 Sb s 34 -2.612355 1 Sb dxx + 37 -2.612355 1 Sb dyy 39 -2.612355 1 Sb dzz + 28 -1.097010 1 Sb dxx 31 -1.097010 1 Sb dyy + 33 -1.097010 1 Sb dzz 5 0.847345 1 Sb s + 4 -0.599803 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.009458D+01 + MO Center= -2.5D-16, -1.1D-16, 2.7D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.971970 1 Sb dzz 22 -0.654419 1 Sb dxx + 25 -0.317551 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.497298D+00 + MO Center= 4.8D-16, 2.9D-17, 3.4D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.159438 1 Sb s 3 0.699732 1 Sb s + 2 -0.264751 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.036682D+00 + MO Center= 5.8D-17, 1.5D-16, 1.1D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.050929 1 Sb pz 12 -0.622642 1 Sb pz + 13 0.457601 1 Sb px 10 -0.271114 1 Sb px + 14 -0.240340 1 Sb py 9 -0.182499 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.036682D+00 + MO Center= 3.4D-16, 2.8D-16, 1.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.143763 1 Sb py 11 -0.677643 1 Sb py + 8 -0.198620 1 Sb py 15 0.189206 1 Sb pz + 13 0.166192 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.036682D+00 + MO Center= -2.5D-16, -3.7D-16, 1.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.065173 1 Sb px 10 -0.631081 1 Sb px + 15 -0.481002 1 Sb pz 12 0.284978 1 Sb pz + 7 -0.184972 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.509002D+00 + MO Center= -6.6D-17, 3.1D-16, -1.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.000278 1 Sb dyy 28 -0.771623 1 Sb dxx + 25 -0.366650 1 Sb dyy 22 0.282837 1 Sb dxx + 30 -0.274639 1 Sb dxz 33 -0.228654 1 Sb dzz + 29 0.190676 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.509002D+00 + MO Center= 4.7D-16, -2.8D-16, -7.9D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.990501 1 Sb dzz 28 -0.646374 1 Sb dxx + 29 0.603926 1 Sb dxy 27 -0.363066 1 Sb dzz + 31 -0.344127 1 Sb dyy 22 0.236927 1 Sb dxx + 23 -0.221368 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.509002D+00 + MO Center= 3.9D-17, 8.3D-17, 1.8D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.637555 1 Sb dxz 29 0.814911 1 Sb dxy + 24 -0.600243 1 Sb dxz 23 -0.298704 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.509002D+00 + MO Center= -1.5D-16, 2.2D-16, -2.6D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.351095 1 Sb dyz 29 1.049632 1 Sb dxy + 26 -0.495241 1 Sb dyz 30 -0.492469 1 Sb dxz + 23 -0.384741 1 Sb dxy 28 0.265503 1 Sb dxx + 33 -0.218770 1 Sb dzz 24 0.180514 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.509002D+00 + MO Center= -4.2D-16, -2.2D-16, 2.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.255355 1 Sb dyz 29 -1.115299 1 Sb dxy + 30 0.634039 1 Sb dxz 26 -0.460148 1 Sb dyz + 23 0.408811 1 Sb dxy 24 -0.232406 1 Sb dxz + 28 -0.230718 1 Sb dxx 33 0.200912 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.481917D-01 + MO Center= 5.1D-16, -1.4D-15, 1.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.555816 1 Sb s 5 0.556469 1 Sb s + 6 0.516059 1 Sb s 3 0.231212 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-9.375641D-02 + MO Center= -3.1D-15, -1.5D-14, 1.3D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.528549 1 Sb px 16 -0.439729 1 Sb px + 21 0.324387 1 Sb pz 18 -0.269875 1 Sb pz + 13 0.265950 1 Sb px 15 0.163222 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-9.375641D-02 + MO Center= -2.2D-15, 1.9D-15, 2.6D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.489501 1 Sb py 17 -0.407243 1 Sb py + 21 0.330310 1 Sb pz 18 -0.274803 1 Sb pz + 14 0.246302 1 Sb py 19 -0.189911 1 Sb px + 15 0.166202 1 Sb pz 16 0.157997 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-9.375641D-02 + MO Center= 5.0D-15, 9.3D-15, 1.7D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.412857 1 Sb pz 20 0.380762 1 Sb py + 18 0.343478 1 Sb pz 17 -0.316777 1 Sb py + 19 0.263348 1 Sb px 16 -0.219093 1 Sb px + 15 -0.207737 1 Sb pz 14 0.191588 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 9.419312D-02 + MO Center= 5.1D-14, -2.6D-13, 9.3D-15, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.549301 1 Sb s 5 -1.809558 1 Sb s + 34 -1.498542 1 Sb dxx 37 -1.498542 1 Sb dyy + 39 -1.498542 1 Sb dzz 28 -0.630612 1 Sb dxx + 31 -0.630612 1 Sb dyy 33 -0.630612 1 Sb dzz + 4 -0.552110 1 Sb s 3 -0.357675 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.386899D-01 + MO Center= -3.7D-15, 9.4D-16, 1.0D-14, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.343101 1 Sb pz 21 1.173332 1 Sb pz + 15 -0.491708 1 Sb pz 16 -0.389786 1 Sb px + 19 -0.340516 1 Sb px 12 0.215026 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.386899D-01 + MO Center= -5.7D-14, 2.6D-13, -2.3D-14, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.363271 1 Sb py 20 1.190952 1 Sb py + 14 -0.499092 1 Sb py 16 -0.290115 1 Sb px + 19 -0.253444 1 Sb px 11 0.218255 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.386899D-01 + MO Center= 8.7D-15, -2.9D-15, -1.7D-16, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.311872 1 Sb px 19 1.146050 1 Sb px + 13 -0.480275 1 Sb px 18 0.372497 1 Sb pz + 21 0.325413 1 Sb pz 17 0.312003 1 Sb py + 20 0.272566 1 Sb py 10 0.210026 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.119319D-01 + MO Center= -2.5D-15, 6.2D-16, -3.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.713597 1 Sb dxz 35 -0.549126 1 Sb dxy + 30 -0.530710 1 Sb dxz 24 0.176970 1 Sb dxz + 29 0.170067 1 Sb dxy 38 0.158748 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 3.119319D-01 + MO Center= 2.9D-15, 1.5D-14, 2.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.271482 1 Sb dxy 38 1.249559 1 Sb dyz + 29 -0.393785 1 Sb dxy 32 -0.386995 1 Sb dyz + 36 0.291691 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.119319D-01 + MO Center= 4.2D-15, -9.0D-15, 4.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.294819 1 Sb dyz 35 -1.159711 1 Sb dxy + 36 -0.491585 1 Sb dxz 32 -0.401012 1 Sb dyz + 29 0.359169 1 Sb dxy 30 0.152246 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.119319D-01 + MO Center= -5.9D-16, 7.0D-17, -2.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.034159 1 Sb dyy 39 -0.634021 1 Sb dzz + 34 -0.400138 1 Sb dxx 31 -0.320285 1 Sb dyy + 33 0.196360 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 3.119319D-01 + MO Center= -4.9D-15, 7.9D-17, -4.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.963121 1 Sb dxx 39 -0.828089 1 Sb dzz + 28 -0.298284 1 Sb dxx 33 0.256464 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 7.811605D-01 + MO Center= 1.5D-15, -4.7D-15, -1.5D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.331094 1 Sb s 34 -2.498610 1 Sb dxx + 37 -2.498610 1 Sb dyy 39 -2.498610 1 Sb dzz + 28 -1.048705 1 Sb dxx 31 -1.048705 1 Sb dyy + 33 -1.048705 1 Sb dzz 5 0.999686 1 Sb s + 4 -0.554610 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 9 8 12 + overlap 1.000 1.000 0.756 0.831 0.827 1.000 0.877 0.795 0.899 0.881 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 10 14 11 15 18 16 17 19 21 + overlap 0.959 0.808 0.818 0.784 1.000 0.865 0.858 0.959 0.943 0.935 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 23 23 24 27 25 26 28 29 31 + overlap 0.779 0.634 0.720 0.999 0.822 0.800 0.714 0.996 0.897 0.924 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 34 32 34 35 36 37 38 39 + overlap 0.930 0.624 0.868 0.713 0.979 0.979 0.997 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7520 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 3.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 2.00E-3 2.00E-3 2.00E-3 3.13E-4 3.14E-4 3.16E-4 5.26E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:xcrho 48 63 90 0.38 0.39 0.41 0.39 0.40 0.41 4.53E-3 0.0 0.0 0.0 +dft:tabcd 47 62 90 0.25 0.26 0.27 0.25 0.26 0.27 2.96E-3 0.0 0.0 0.0 +dft:ebf 48 63 90 6.40E-2 6.57E-2 7.00E-2 5.94E-2 6.39E-2 6.79E-2 7.54E-4 0.0 0.0 0.0 +dft:excf 47 62 90 5.40E-2 5.67E-2 6.10E-2 5.47E-2 5.76E-2 6.08E-2 6.76E-4 0.0 0.0 0.0 +dft:diag 13 13 13 4.00E-3 4.75E-3 5.00E-3 3.35E-3 3.35E-3 3.35E-3 2.58E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.82E-5 5.16E-5 5.60E-5 9.34E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 1.75E-3 2.00E-3 1.93E-3 1.93E-3 1.94E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.50E-3 6.00E-3 6.13E-3 6.13E-3 6.13E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.23 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.00E-3 4.00E-3 5.65E-3 5.77E-3 5.82E-3 6.39E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 6.75E-3 7.00E-3 7.14E-3 7.16E-3 7.16E-3 7.16E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 1.20D-04s + + + Task times cpu: 1.6s wall: 1.6s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.567900 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 T T T T T 1.000000 1.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M08-SO Method XC Functional + Hartree-Fock (Exact) Exchange 0.568 + M08-SO gradient correction 1.000 + M08-SO Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 176.9 + Time prior to 1st pass: 176.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.4360255821 -6.32D+03 1.50D-02 1.99D+00 177.1 + 9.43D-03 1.98D+00 + d= 0,ls=0.0,diis 2 -6315.4577635160 -2.17D-02 4.31D-03 2.17D-03 177.4 + 2.77D-03 1.52D-03 + d= 0,ls=0.0,diis 3 -6315.4589409557 -1.18D-03 1.15D-03 3.40D-04 177.6 + 7.09D-04 2.55D-04 + d= 0,ls=0.0,diis 4 -6315.4591127083 -1.72D-04 5.77D-05 3.55D-07 177.9 + 1.12D-04 7.38D-07 + d= 0,ls=0.0,diis 5 -6315.4591134753 -7.67D-07 1.28D-05 8.44D-09 178.1 + 4.09D-05 5.52D-08 + d= 0,ls=0.0,diis 6 -6315.4591135268 -5.15D-08 2.25D-06 1.57D-10 178.3 + 3.43D-06 1.79D-10 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.459113526815 + One electron energy = -8691.980640508315 + Coulomb energy = 2542.852557779962 + Exchange-Corr. energy = -166.331030798462 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000081409 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.006582D+01 + MO Center= -1.3D-17, -1.2D-16, -1.6D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.798730 1 Sb dxy 24 0.739012 1 Sb dxz + 27 0.638998 1 Sb dzz 26 0.595441 1 Sb dyz + 22 -0.541884 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-5.484415D+00 + MO Center= -1.9D-16, 5.9D-16, 1.7D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.193977 1 Sb s 3 0.701150 1 Sb s + 2 -0.264954 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.028719D+00 + MO Center= -2.6D-16, 3.6D-16, 6.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.151406 1 Sb pz 12 -0.683233 1 Sb pz + 9 -0.200291 1 Sb pz 14 -0.195478 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-4.028719D+00 + MO Center= 1.8D-16, -5.1D-16, -2.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.116070 1 Sb py 11 -0.662265 1 Sb py + 13 0.283317 1 Sb px 15 0.198596 1 Sb pz + 8 -0.194144 1 Sb py 10 -0.168118 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.028719D+00 + MO Center= 2.0D-16, 3.3D-16, 4.3D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.132995 1 Sb px 10 -0.672309 1 Sb px + 14 -0.285478 1 Sb py 7 -0.197089 1 Sb px + 11 0.169400 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.526926D+00 + MO Center= -7.9D-17, -6.4D-16, -1.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.957148 1 Sb dyy 28 -0.825838 1 Sb dxx + 29 0.379654 1 Sb dxy 25 -0.351485 1 Sb dyy + 22 0.303265 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.526926D+00 + MO Center= 5.6D-17, -1.8D-16, -1.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.190451 1 Sb dxy 30 0.827755 1 Sb dxz + 33 0.589011 1 Sb dzz 32 -0.481226 1 Sb dyz + 23 -0.437158 1 Sb dxy 31 -0.348631 1 Sb dyy + 24 -0.303969 1 Sb dxz 28 -0.240380 1 Sb dxx + 27 -0.216297 1 Sb dzz 26 0.176716 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.526926D+00 + MO Center= -3.4D-16, -3.1D-17, -2.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.136226 1 Sb dxy 33 -0.799184 1 Sb dzz + 28 0.610032 1 Sb dxx 23 -0.417246 1 Sb dxy + 27 0.293477 1 Sb dzz 22 -0.224017 1 Sb dxx + 31 0.189152 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.526926D+00 + MO Center= 2.9D-16, 1.6D-17, -5.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.626249 1 Sb dxz 29 -0.676648 1 Sb dxy + 24 -0.597193 1 Sb dxz 33 -0.306094 1 Sb dzz + 23 0.248479 1 Sb dxy 31 0.178940 1 Sb dyy + + Vector 23 Occ=1.000000D+00 E=-1.526926D+00 + MO Center= -2.6D-17, 8.3D-17, -9.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.772842 1 Sb dyz 26 -0.651024 1 Sb dyz + 29 0.276182 1 Sb dxy 30 0.233617 1 Sb dxz + 33 0.179590 1 Sb dzz 31 -0.152786 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-5.736702D-01 + MO Center= -3.8D-15, 6.8D-15, 1.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.683330 1 Sb s 4 0.552625 1 Sb s + 6 0.517964 1 Sb s 3 0.250590 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.617635D-01 + MO Center= 4.2D-15, 2.6D-15, -6.0D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.736480 1 Sb px 17 -0.472515 1 Sb py + 13 -0.372601 1 Sb px 14 0.239055 1 Sb py + 19 -0.223249 1 Sb px 10 0.168855 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-2.617635D-01 + MO Center= -7.6D-15, -2.4D-15, 4.9D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.732756 1 Sb py 16 0.474588 1 Sb px + 14 -0.370717 1 Sb py 13 -0.240104 1 Sb px + 20 -0.222121 1 Sb py 11 0.168002 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-2.617635D-01 + MO Center= -2.5D-15, -1.0D-15, 1.4D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.871891 1 Sb pz 15 -0.441108 1 Sb pz + 21 -0.264297 1 Sb pz 12 0.199902 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.017227D-01 + MO Center= 2.5D-13, 2.2D-13, -1.1D-15, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.807812 1 Sb s 5 -1.932778 1 Sb s + 34 -1.144578 1 Sb dxx 37 -1.144578 1 Sb dyy + 39 -1.144578 1 Sb dzz 28 -0.441119 1 Sb dxx + 31 -0.441119 1 Sb dyy 33 -0.441119 1 Sb dzz + 4 -0.365748 1 Sb s 3 -0.343582 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.399930D-01 + MO Center= -1.3D-15, -3.0D-15, 2.2D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.338384 1 Sb pz 18 1.201012 1 Sb pz + 15 -0.409773 1 Sb pz 12 0.178163 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.399930D-01 + MO Center= -2.4D-14, 1.8D-14, 9.8D-15, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.998537 1 Sb px 16 0.896047 1 Sb px + 20 -0.897404 1 Sb py 17 -0.805294 1 Sb py + 13 -0.305722 1 Sb px 14 0.274758 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.399930D-01 + MO Center= -2.2D-13, -2.4D-13, -1.8D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.993071 1 Sb py 19 0.900297 1 Sb px + 17 0.891142 1 Sb py 16 0.807890 1 Sb px + 14 -0.304049 1 Sb py 13 -0.275644 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.589078D-01 + MO Center= 5.1D-15, 1.1D-14, -1.6D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.428111 1 Sb dxz 35 -1.046513 1 Sb dxy + 30 -0.459178 1 Sb dxz 38 0.357151 1 Sb dyz + 29 0.336484 1 Sb dxy 24 0.153954 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.589078D-01 + MO Center= 3.2D-15, -4.1D-15, -2.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.447118 1 Sb dxy 36 0.917648 1 Sb dxz + 38 0.570980 1 Sb dyz 29 -0.465290 1 Sb dxy + 30 -0.295050 1 Sb dxz 32 -0.183586 1 Sb dyz + 23 0.156003 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.589078D-01 + MO Center= -6.1D-16, 4.1D-16, 4.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.675909 1 Sb dyz 36 -0.616984 1 Sb dxz + 32 -0.538853 1 Sb dyz 35 -0.270010 1 Sb dxy + 30 0.198378 1 Sb dxz 26 0.180667 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.589078D-01 + MO Center= 1.6D-15, 7.3D-16, -1.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.028005 1 Sb dzz 34 -0.665549 1 Sb dxx + 37 -0.362455 1 Sb dyy 33 -0.330533 1 Sb dzz + 28 0.213993 1 Sb dxx + + Vector 36 Occ=0.000000D+00 E= 2.589078D-01 + MO Center= 2.2D-15, -4.9D-15, 9.6D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.977774 1 Sb dyy 34 -0.802783 1 Sb dxx + 31 -0.314382 1 Sb dyy 28 0.258118 1 Sb dxx + 39 -0.174991 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 7.015293D-01 + MO Center= -4.5D-15, -3.2D-15, 9.4D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.000346 1 Sb s 34 -2.680754 1 Sb dxx + 37 -2.680754 1 Sb dyy 39 -2.680754 1 Sb dzz + 28 -1.146866 1 Sb dxx 31 -1.146866 1 Sb dyy + 33 -1.146866 1 Sb dzz 5 0.752022 1 Sb s + 4 -0.685267 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.006282D+01 + MO Center= 1.1D-16, -8.9D-17, 4.7D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.940361 1 Sb dzz 22 -0.598327 1 Sb dxx + 23 0.404418 1 Sb dxy 25 -0.342034 1 Sb dyy + 24 0.249284 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.473476D+00 + MO Center= -2.5D-16, 4.3D-16, 1.3D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.196183 1 Sb s 3 0.701965 1 Sb s + 2 -0.265382 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.014369D+00 + MO Center= -1.4D-16, 1.2D-16, 1.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.851064 1 Sb py 15 -0.800460 1 Sb pz + 11 -0.504949 1 Sb py 12 0.474925 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.014369D+00 + MO Center= 6.5D-16, -5.0D-16, -4.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.901087 1 Sb px 14 -0.539080 1 Sb py + 10 -0.534628 1 Sb px 15 -0.514934 1 Sb pz + 11 0.319844 1 Sb py 12 0.305518 1 Sb pz + 7 -0.156729 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.014369D+00 + MO Center= -2.1D-16, 1.8D-16, 4.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.743699 1 Sb px 15 0.679580 1 Sb pz + 14 0.593973 1 Sb py 10 -0.441248 1 Sb px + 12 -0.403205 1 Sb pz 11 -0.352413 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.506857D+00 + MO Center= -5.0D-17, -1.5D-17, 4.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.988665 1 Sb dyy 28 -0.827703 1 Sb dxx + 25 -0.362962 1 Sb dyy 22 0.303869 1 Sb dxx + 33 -0.160962 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.506857D+00 + MO Center= 1.8D-16, 4.7D-17, -2.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.040373 1 Sb dzz 28 -0.645812 1 Sb dxx + 31 -0.394561 1 Sb dyy 27 -0.381945 1 Sb dzz + 30 0.265897 1 Sb dxz 22 0.237093 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.506857D+00 + MO Center= -5.5D-17, 3.3D-17, 7.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.300936 1 Sb dxy 30 -1.250887 1 Sb dxz + 23 -0.477604 1 Sb dxy 24 0.459230 1 Sb dxz + 32 0.208815 1 Sb dyz 28 -0.165339 1 Sb dxx + 33 0.151840 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.506857D+00 + MO Center= -7.9D-16, 5.2D-16, 4.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.319392 1 Sb dxz 29 1.277130 1 Sb dxy + 24 -0.484380 1 Sb dxz 23 -0.468865 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.506857D+00 + MO Center= 9.0D-18, -2.1D-16, -1.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.827456 1 Sb dyz 26 -0.670903 1 Sb dyz + 29 -0.240012 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-4.720104D-01 + MO Center= -3.3D-15, 1.9D-15, 1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.607359 1 Sb s 4 0.593291 1 Sb s + 6 0.463091 1 Sb s 3 0.244494 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-8.680656D-02 + MO Center= -3.9D-15, -4.3D-15, -1.0D-14, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.433296 1 Sb px 19 -0.396679 1 Sb px + 17 0.320298 1 Sb py 20 -0.293230 1 Sb py + 18 0.258593 1 Sb pz 13 -0.249346 1 Sb px + 21 -0.236740 1 Sb pz 14 -0.184320 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-8.680656D-02 + MO Center= -4.5D-15, 2.4D-15, 4.7D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.491907 1 Sb py 20 -0.450338 1 Sb py + 16 -0.336375 1 Sb px 19 0.307949 1 Sb px + 14 -0.283075 1 Sb py 13 0.193572 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-8.680656D-02 + MO Center= -6.0D-15, -2.4D-15, 5.0D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.536890 1 Sb pz 21 -0.491519 1 Sb pz + 15 -0.308961 1 Sb pz 16 -0.237303 1 Sb px + 19 0.217249 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.103438D-01 + MO Center= -1.6D-14, 1.5D-13, -1.8D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.409874 1 Sb s 5 -1.816878 1 Sb s + 34 -1.427495 1 Sb dxx 37 -1.427495 1 Sb dyy + 39 -1.427495 1 Sb dzz 28 -0.605471 1 Sb dxx + 31 -0.605471 1 Sb dyy 33 -0.605471 1 Sb dzz + 4 -0.531393 1 Sb s 3 -0.353596 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.475063D-01 + MO Center= -3.2D-15, -3.3D-14, 2.0D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.347729 1 Sb pz 21 1.239689 1 Sb pz + 15 -0.488569 1 Sb pz 17 -0.222324 1 Sb py + 12 0.213886 1 Sb pz 20 -0.204501 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.475063D-01 + MO Center= 4.7D-14, -1.1D-13, -1.7D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.241619 1 Sb py 20 1.142086 1 Sb py + 16 -0.534772 1 Sb px 19 -0.491902 1 Sb px + 14 -0.450103 1 Sb py 11 0.197046 1 Sb py + 18 0.196558 1 Sb pz 13 0.193862 1 Sb px + 21 0.180801 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.475063D-01 + MO Center= -2.4D-14, -1.0D-14, -2.9D-15, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.256909 1 Sb px 19 1.156150 1 Sb px + 17 0.524584 1 Sb py 20 0.482531 1 Sb py + 13 -0.455646 1 Sb px 10 0.199473 1 Sb px + 14 -0.190169 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.138984D-01 + MO Center= 5.2D-15, 1.5D-14, 5.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.528994 1 Sb dyz 35 0.787525 1 Sb dxy + 36 0.552181 1 Sb dxz 32 -0.480171 1 Sb dyz + 29 -0.247317 1 Sb dxy 30 -0.173409 1 Sb dxz + 26 0.160585 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 3.138984D-01 + MO Center= 3.8D-15, -4.7D-15, 2.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.536115 1 Sb dxy 36 -0.808808 1 Sb dxz + 38 -0.499100 1 Sb dyz 29 -0.482407 1 Sb dxy + 30 0.254001 1 Sb dxz 23 0.161333 1 Sb dxy + 32 0.156739 1 Sb dyz + + Vector 34 Occ=0.000000D+00 E= 3.138984D-01 + MO Center= 1.9D-15, -2.5D-15, -4.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.517843 1 Sb dxz 38 -0.822191 1 Sb dyz + 35 0.532049 1 Sb dxy 30 -0.476669 1 Sb dxz + 32 0.258204 1 Sb dyz 29 -0.167087 1 Sb dxy + 24 0.159414 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 3.138984D-01 + MO Center= -1.4D-16, -2.2D-15, -5.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.956835 1 Sb dzz 37 -0.837695 1 Sb dyy + 33 -0.300488 1 Sb dzz 31 0.263073 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 3.138984D-01 + MO Center= 3.6D-15, -9.5D-16, 2.9D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.036072 1 Sb dxx 37 -0.621215 1 Sb dyy + 39 -0.414858 1 Sb dzz 28 -0.325372 1 Sb dxx + 31 0.195089 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.435941D-01 + MO Center= -3.7D-16, -1.3D-15, 7.5D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.490698 1 Sb s 34 -2.547796 1 Sb dxx + 37 -2.547796 1 Sb dyy 39 -2.547796 1 Sb dzz + 28 -1.085382 1 Sb dxx 31 -1.085382 1 Sb dyy + 33 -1.085382 1 Sb dzz 5 0.951438 1 Sb s + 4 -0.613189 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 13 + overlap 1.000 1.000 0.881 0.920 0.955 1.000 0.682 0.804 0.852 0.790 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 10 12 14 15 16 18 17 19 22 + overlap 0.805 0.800 0.651 0.845 1.000 0.798 0.738 0.864 0.969 0.729 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 21 23 24 26 25 27 28 29 30 + overlap 0.809 0.898 0.942 0.999 0.892 0.857 0.893 0.995 0.975 0.884 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 33 32 34 35 36 37 38 39 + overlap 0.885 0.901 0.772 0.753 0.838 0.838 0.995 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7513 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.03E-4 3.05E-4 3.08E-4 5.13E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.24 0.0 0.0 0.0 +dft:xcrho 54 63 84 0.38 0.40 0.41 0.39 0.40 0.41 4.91E-3 0.0 0.0 0.0 +dft:tabcd 53 62 84 0.25 0.26 0.28 0.25 0.26 0.28 3.28E-3 0.0 0.0 0.0 +dft:ebf 54 63 84 5.90E-2 6.40E-2 6.90E-2 6.07E-2 6.39E-2 7.05E-2 8.40E-4 0.0 0.0 0.0 +dft:excf 53 62 84 5.40E-2 5.77E-2 6.20E-2 5.34E-2 5.75E-2 6.24E-2 7.43E-4 0.0 0.0 0.0 +dft:diag 13 13 13 6.00E-3 6.00E-3 6.00E-3 3.35E-3 3.35E-3 3.35E-3 2.58E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.41E-5 4.96E-5 5.34E-5 8.90E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.93E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 6.00E-3 6.00E-3 6.00E-3 6.11E-3 6.11E-3 6.12E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.24 0.0 0.0 0.0 +dft:dgemm 91 91 91 6.00E-3 6.00E-3 6.00E-3 5.68E-3 5.79E-3 5.83E-3 6.40E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.75E-3 7.00E-3 7.15E-3 7.17E-3 7.17E-3 7.17E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.7 1.7 1.7 1.7 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 2.00D-04s + + + Task times cpu: 1.6s wall: 1.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 T T T T T 1.000000 1.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M11-L Method XC Functional + M11-L gradient correction 1.000 + M11-L Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 178.5 + Time prior to 1st pass: 178.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6314.7957917690 -6.31D+03 2.30D-02 1.58D+01 178.8 + 1.89D-02 1.58D+01 + d= 0,ls=0.0,diis 2 -6314.8562469556 -6.05D-02 7.70D-03 5.47D-03 179.0 + 5.39D-03 4.60D-03 + d= 0,ls=0.0,diis 3 -6314.8581797038 -1.93D-03 2.70D-03 1.43D-03 179.3 + 2.00D-03 1.13D-03 + d= 0,ls=0.0,diis 4 -6314.8590233654 -8.44D-04 1.22D-04 2.25D-06 179.5 + 1.35D-04 2.27D-06 + d= 0,ls=0.0,diis 5 -6314.8590250202 -1.65D-06 6.28D-06 2.44D-09 179.7 + 2.82D-05 4.86D-08 + d= 0,ls=0.0,diis 6 -6314.8590250349 -1.47D-08 1.23D-06 5.40D-10 180.0 + 6.35D-06 1.15D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6314.859025034938 + One electron energy = -8694.470528837543 + Coulomb energy = 2545.673653926835 + Exchange-Corr. energy = -166.062150124230 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000079374 + + Total iterative time = 1.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.946548D+01 + MO Center= -9.9D-17, 1.4D-16, -2.6D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.941659 1 Sb dzz 25 -0.590334 1 Sb dyy + 24 0.427553 1 Sb dxz 22 -0.351325 1 Sb dxx + 23 0.211258 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.613650D+00 + MO Center= -2.8D-18, 2.0D-16, -7.3D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.212960 1 Sb s 3 0.692511 1 Sb s + 2 -0.251719 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.978544D+00 + MO Center= -1.1D-16, -4.0D-16, 4.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.968205 1 Sb pz 14 -0.651268 1 Sb py + 12 -0.564496 1 Sb pz 11 0.379711 1 Sb py + 13 -0.168886 1 Sb px 9 -0.164011 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.978544D+00 + MO Center= -1.5D-16, 4.0D-16, -2.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.969425 1 Sb py 15 0.666174 1 Sb pz + 11 -0.565207 1 Sb py 12 -0.388402 1 Sb pz + 8 -0.164218 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.978544D+00 + MO Center= -1.9D-16, -3.7D-17, -2.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.164066 1 Sb px 10 -0.678689 1 Sb px + 7 -0.197190 1 Sb px 14 -0.161733 1 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.391294D+00 + MO Center= -6.1D-16, -9.4D-16, -5.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.953416 1 Sb dyy 28 0.880118 1 Sb dxx + 25 0.352175 1 Sb dyy 22 -0.325100 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.391294D+00 + MO Center= 1.4D-15, -8.5D-16, -7.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.023120 1 Sb dzz 28 -0.583412 1 Sb dxx + 31 -0.439708 1 Sb dyy 32 -0.408487 1 Sb dyz + 27 -0.377922 1 Sb dzz 29 0.270293 1 Sb dxy + 22 0.215502 1 Sb dxx 25 0.162420 1 Sb dyy + 26 0.150888 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.391294D+00 + MO Center= 7.5D-17, 4.2D-16, -1.4D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.689864 1 Sb dyz 26 -0.624206 1 Sb dyz + 29 -0.521211 1 Sb dxy 33 0.274388 1 Sb dzz + 30 -0.213490 1 Sb dxz 23 0.192526 1 Sb dxy + 31 -0.162080 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.391294D+00 + MO Center= 9.1D-16, 4.9D-16, 6.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.712443 1 Sb dxz 24 -0.632546 1 Sb dxz + 29 0.552504 1 Sb dxy 32 0.383861 1 Sb dyz + 23 -0.204085 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.391294D+00 + MO Center= -2.4D-16, -4.4D-16, 1.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.658643 1 Sb dxy 30 -0.641257 1 Sb dxz + 23 -0.612673 1 Sb dxy 32 0.468941 1 Sb dyz + 24 0.236869 1 Sb dxz 26 -0.173219 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-4.603110D-01 + MO Center= 2.8D-16, -3.2D-15, -1.5D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.743179 1 Sb s 6 0.382662 1 Sb s + 4 0.312810 1 Sb s 3 0.204334 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.096106D-01 + MO Center= -1.9D-15, -3.3D-15, -7.4D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.821663 1 Sb px 13 -0.399976 1 Sb px + 17 -0.304777 1 Sb py 19 -0.244892 1 Sb px + 10 0.176698 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-2.096106D-01 + MO Center= -4.4D-15, 9.1D-15, 3.5D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.788437 1 Sb py 14 -0.383802 1 Sb py + 18 -0.282119 1 Sb pz 16 0.268045 1 Sb px + 20 -0.234989 1 Sb py 11 0.169553 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-2.096106D-01 + MO Center= 7.1D-15, 6.5D-15, -1.1D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.829716 1 Sb pz 15 -0.403895 1 Sb pz + 21 -0.247292 1 Sb pz 17 0.241972 1 Sb py + 12 0.178430 1 Sb pz 16 0.161537 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 6.074424D-02 + MO Center= 7.0D-13, -3.5D-13, -4.0D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.138025 1 Sb s 5 -1.915244 1 Sb s + 34 -1.292585 1 Sb dxx 37 -1.292585 1 Sb dyy + 39 -1.292585 1 Sb dzz 28 -0.478077 1 Sb dxx + 31 -0.478077 1 Sb dyy 33 -0.478077 1 Sb dzz + 4 -0.345774 1 Sb s 3 -0.330397 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 9.326344D-02 + MO Center= -7.1D-13, 3.3D-13, -5.4D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.222176 1 Sb px 16 1.093983 1 Sb px + 20 -0.554347 1 Sb py 17 -0.496203 1 Sb py + 13 -0.362109 1 Sb px 14 0.164243 1 Sb py + 10 0.153619 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 9.326344D-02 + MO Center= -8.0D-15, 1.9D-14, 9.9D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.323615 1 Sb pz 18 1.184783 1 Sb pz + 15 -0.392164 1 Sb pz 20 0.240071 1 Sb py + 17 0.214890 1 Sb py 12 0.166370 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 9.326344D-02 + MO Center= 2.0D-14, 1.1D-14, 2.6D-15, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.201966 1 Sb py 17 1.075894 1 Sb py + 19 0.562029 1 Sb px 16 0.503079 1 Sb px + 14 -0.356121 1 Sb py 21 -0.221491 1 Sb pz + 18 -0.198259 1 Sb pz 13 -0.166519 1 Sb px + 11 0.151079 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.624664D-01 + MO Center= -9.2D-15, 6.3D-15, 2.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.038126 1 Sb dxx 39 -0.549381 1 Sb dzz + 37 -0.488745 1 Sb dyy 28 -0.326205 1 Sb dxx + 33 0.172629 1 Sb dzz 31 0.153576 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 1.624664D-01 + MO Center= -4.2D-16, -1.7D-14, 1.4D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.920022 1 Sb dyy 39 -0.883403 1 Sb dzz + 31 -0.289094 1 Sb dyy 33 0.277587 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 1.624664D-01 + MO Center= 3.9D-15, 5.5D-16, 5.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.729445 1 Sb dxz 30 -0.543435 1 Sb dxz + 35 0.453855 1 Sb dxy 38 -0.232194 1 Sb dyz + 24 0.182489 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 1.624664D-01 + MO Center= 9.4D-16, -4.6D-15, 7.6D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.353503 1 Sb dyz 35 1.181860 1 Sb dxy + 32 -0.425304 1 Sb dyz 29 -0.371370 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 1.624664D-01 + MO Center= -1.1D-15, 1.5D-15, 1.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.284098 1 Sb dxy 38 -1.169432 1 Sb dyz + 36 -0.491467 1 Sb dxz 29 -0.403496 1 Sb dxy + 32 0.367465 1 Sb dyz 30 0.154431 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 6.587731D-01 + MO Center= 5.9D-15, -3.6D-15, 1.4D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.749539 1 Sb s 34 -2.624585 1 Sb dxx + 37 -2.624585 1 Sb dyy 39 -2.624585 1 Sb dzz + 28 -1.169276 1 Sb dxx 31 -1.169276 1 Sb dyy + 33 -1.169276 1 Sb dzz 5 0.939380 1 Sb s + 4 -0.746501 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.946318D+01 + MO Center= 5.2D-16, 4.6D-16, -1.1D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.822718 1 Sb dxx 25 -0.822806 1 Sb dyy + 24 -0.360439 1 Sb dxz 23 0.341506 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.601298D+00 + MO Center= 2.5D-16, 1.6D-16, -5.9D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.196120 1 Sb s 3 0.689981 1 Sb s + 2 -0.251158 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.968810D+00 + MO Center= 2.9D-16, -2.4D-16, 8.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.098108 1 Sb pz 12 -0.640351 1 Sb pz + 13 0.425665 1 Sb px 10 -0.248223 1 Sb px + 9 -0.186054 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.968810D+00 + MO Center= -3.3D-16, -1.5D-16, -1.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.845173 1 Sb py 13 -0.758819 1 Sb px + 11 -0.492854 1 Sb py 10 0.442498 1 Sb px + 15 0.312183 1 Sb pz 12 -0.182047 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.968810D+00 + MO Center= 2.0D-16, -9.2D-16, -2.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.820192 1 Sb py 13 0.794093 1 Sb px + 11 -0.478287 1 Sb py 10 -0.463068 1 Sb px + 15 -0.290314 1 Sb pz 12 0.169294 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.382394D+00 + MO Center= 1.6D-16, 1.9D-16, 4.1D-18, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.995161 1 Sb dxx 31 -0.819058 1 Sb dyy + 22 -0.367541 1 Sb dxx 25 0.302501 1 Sb dyy + 33 -0.176103 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.382394D+00 + MO Center= 6.8D-16, -3.2D-16, 2.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.771766 1 Sb dxy 23 -0.654363 1 Sb dxy + 33 0.283587 1 Sb dzz 28 -0.170150 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.382394D+00 + MO Center= 6.6D-17, 3.9D-16, -4.9D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.987406 1 Sb dzz 31 -0.651129 1 Sb dyy + 29 -0.433264 1 Sb dxy 27 -0.364677 1 Sb dzz + 30 0.359474 1 Sb dxz 28 -0.336277 1 Sb dxx + 32 -0.258622 1 Sb dyz 25 0.240480 1 Sb dyy + 23 0.160017 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.382394D+00 + MO Center= -3.4D-16, -5.2D-17, 2.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.795872 1 Sb dxz 24 -0.663266 1 Sb dxz + 32 0.282896 1 Sb dyz 33 -0.172092 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.382394D+00 + MO Center= -6.2D-17, 1.8D-16, 3.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.799103 1 Sb dyz 26 -0.664460 1 Sb dyz + 30 -0.226855 1 Sb dxz 29 -0.221660 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-4.170644D-01 + MO Center= 2.4D-16, -2.5D-15, -1.4D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.715450 1 Sb s 4 0.407359 1 Sb s + 6 0.267308 1 Sb s 3 0.215336 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.626146D-01 + MO Center= -1.7D-15, -4.9D-15, -1.2D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.689535 1 Sb py 18 -0.465543 1 Sb pz + 14 -0.343044 1 Sb py 20 -0.260099 1 Sb py + 15 0.231607 1 Sb pz 21 0.175607 1 Sb pz + 11 0.151965 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-1.626146D-01 + MO Center= -3.3D-15, -1.1D-15, -6.9D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.828951 1 Sb px 13 -0.412403 1 Sb px + 19 -0.312688 1 Sb px 10 0.182691 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.626146D-01 + MO Center= -7.2D-16, 2.0D-15, 3.8D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.686542 1 Sb pz 17 0.464707 1 Sb py + 15 -0.341554 1 Sb pz 21 -0.258970 1 Sb pz + 14 -0.231192 1 Sb py 20 -0.175292 1 Sb py + 12 0.151306 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 9.509952D-02 + MO Center= 1.9D-12, -7.8D-13, -3.9D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.210070 1 Sb px 16 1.122223 1 Sb px + 20 -0.503015 1 Sb py 17 -0.466498 1 Sb py + 13 -0.377487 1 Sb px 21 -0.250096 1 Sb pz + 18 -0.231940 1 Sb pz 10 0.160605 1 Sb px + 14 0.156918 1 Sb py + + Vector 29 Occ=0.000000D+00 E= 9.509952D-02 + MO Center= 3.6D-14, -1.6D-14, 2.1D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.310417 1 Sb pz 18 1.215285 1 Sb pz + 15 -0.408791 1 Sb pz 19 0.226995 1 Sb px + 16 0.210516 1 Sb px 12 0.173923 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 9.509952D-02 + MO Center= -1.9D-13, -4.5D-13, -1.6D-15, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.231135 1 Sb py 17 1.141759 1 Sb py + 19 0.513853 1 Sb px 16 0.476549 1 Sb px + 14 -0.384059 1 Sb py 11 0.163401 1 Sb py + 13 -0.160299 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 9.744481D-02 + MO Center= -1.7D-12, 1.3D-12, 1.9D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.419748 1 Sb s 5 -1.827691 1 Sb s + 34 -1.424190 1 Sb dxx 37 -1.424190 1 Sb dyy + 39 -1.424190 1 Sb dzz 28 -0.574320 1 Sb dxx + 31 -0.574320 1 Sb dyy 33 -0.574320 1 Sb dzz + 4 -0.452876 1 Sb s 3 -0.334528 1 Sb s + + Vector 32 Occ=0.000000D+00 E= 2.046540D-01 + MO Center= -4.7D-16, 7.9D-16, 5.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.548460 1 Sb dxz 38 -0.863997 1 Sb dyz + 30 -0.481511 1 Sb dxz 35 0.344632 1 Sb dxy + 32 0.268669 1 Sb dyz 24 0.161517 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.046540D-01 + MO Center= -7.6D-16, -3.3D-15, 3.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.041006 1 Sb dyy 39 -0.566411 1 Sb dzz + 34 -0.474595 1 Sb dxx 31 -0.323712 1 Sb dyy + 33 0.176132 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 2.046540D-01 + MO Center= -1.1D-16, -4.0D-16, -2.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.928053 1 Sb dxx 39 -0.875173 1 Sb dzz + 28 -0.288588 1 Sb dxx 33 0.272145 1 Sb dzz + + Vector 35 Occ=0.000000D+00 E= 2.046540D-01 + MO Center= 8.3D-16, -1.7D-16, -1.7D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.743105 1 Sb dxy 29 -0.542038 1 Sb dxy + 36 -0.454785 1 Sb dxz 23 0.181820 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.046540D-01 + MO Center= 2.4D-15, 4.1D-15, 3.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.581062 1 Sb dyz 36 0.810614 1 Sb dxz + 32 -0.491649 1 Sb dyz 35 0.320978 1 Sb dxy + 30 -0.252069 1 Sb dxz 26 0.164918 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 6.415126D-01 + MO Center= -1.5D-15, -2.8D-16, -2.3D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.531214 1 Sb s 34 -2.573430 1 Sb dxx + 37 -2.573430 1 Sb dyy 39 -2.573430 1 Sb dzz + 28 -1.174508 1 Sb dxx 31 -1.174508 1 Sb dyy + 33 -1.174508 1 Sb dzz 5 1.051857 1 Sb s + 4 -0.774410 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 9 8 10 + overlap 1.000 1.000 0.939 0.942 0.997 1.000 0.958 0.746 0.730 0.740 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 14 14 11 13 15 16 17 17 19 21 + overlap 0.551 0.786 0.819 0.680 1.000 0.725 0.696 0.713 0.966 0.875 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 23 22 20 24 26 25 27 31 28 29 + overlap 0.977 0.950 0.872 1.000 0.949 0.918 0.947 0.999 0.966 0.953 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 34 33 32 36 35 37 38 39 + overlap 0.983 0.902 0.904 0.930 0.739 0.797 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7502 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.02E-4 3.04E-4 3.06E-4 5.10E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.24 0.0 0.0 0.0 +dft:xcrho 48 63 102 0.38 0.39 0.41 0.39 0.40 0.41 4.00E-3 0.0 0.0 0.0 +dft:tabcd 48 63 102 0.25 0.26 0.27 0.25 0.26 0.27 2.60E-3 0.0 0.0 0.0 +dft:ebf 48 63 102 5.80E-2 6.60E-2 7.10E-2 5.93E-2 6.44E-2 6.87E-2 6.73E-4 0.0 0.0 0.0 +dft:excf 48 63 102 6.70E-2 6.90E-2 7.20E-2 6.34E-2 6.81E-2 7.19E-2 7.05E-4 0.0 0.0 0.0 +dft:diag 13 13 13 4.00E-3 4.75E-3 5.00E-3 3.31E-3 3.31E-3 3.31E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.94E-5 5.15E-5 5.41E-5 9.02E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 3.00E-3 3.00E-3 3.00E-3 1.94E-3 1.94E-3 1.94E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 6.12E-3 6.12E-3 6.12E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.4 1.4 1.4 1.4 1.4 1.4 0.24 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 4.75E-3 5.00E-3 5.68E-3 5.78E-3 5.81E-3 6.39E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.00E-3 6.00E-3 7.17E-3 7.19E-3 7.19E-3 7.19E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +dft:total 1 1 1 1.6 1.6 1.6 1.6 1.6 1.6 1.6 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 1.6s wall: 1.7s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 T T T T T 1.000000 1.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + General Information ------------------- SCF calculation type: DFT @@ -71595,19 +80847,21 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + M11 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + M11 gradient correction 1.000 + M11 Correlation Potential 1.000 + Range-Separation Parameters --------------------------- - Alpha : 0.00 - Beta : 0.34 - Gamma : 1.52 + Alpha : 0.43 + Beta : 0.57 + Gamma : 0.25 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -71619,7 +80873,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -71634,7 +80888,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -71643,31 +80897,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-S12g (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.86124355 C8 coefficient - 1.20250451 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - - Range-Separation Parameters - --------------------------- - Alpha : 0.00 - Beta : 0.34 - Gamma : 1.52 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -6312.62469178 - + Non-variational initial energy ------------------------------ @@ -71676,157 +80911,5529 @@ set dft:direct F 2-e energy = 2378.755459 HOMO = -0.153665 LUMO = -0.153665 + + Time after variat. SCF: 180.2 + Time prior to 1st pass: 180.2 - Time after variat. SCF: 2604.4 - Time prior to 1st pass: 2604.4 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12774753 + Heap Space remaining (MW): 13.01 13008244 Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.6119368412 -6.32D+03 1.55D-02 5.33D-01 2607.0 + d= 0,ls=0.0,diis 1 -6314.5189122106 -6.31D+03 1.60D-02 1.90D+00 180.5 + 1.20D-02 1.88D+00 + d= 0,ls=0.0,diis 2 -6314.5529351466 -3.40D-02 3.69D-03 1.97D-03 180.8 + 1.10D-03 8.49D-04 + d= 0,ls=0.0,diis 3 -6314.5543704488 -1.44D-03 1.25D-03 1.02D-04 181.2 + 5.42D-04 1.96D-05 + d= 0,ls=0.0,diis 4 -6314.5544708900 -1.00D-04 1.83D-04 2.89D-06 181.5 + 2.30D-04 2.34D-06 + d= 0,ls=0.0,diis 5 -6314.5544737344 -2.84D-06 3.44D-05 5.21D-08 181.8 + 5.95D-05 1.09D-07 + d= 0,ls=0.0,diis 6 -6314.5544738718 -1.37D-07 6.23D-06 9.14D-10 182.1 + 9.81D-06 5.11D-09 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6314.554473871771 + One electron energy = -8691.893013405986 + Coulomb energy = 2542.752519049026 + Exchange-Corr. energy = -165.413979514811 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000047021 + + Total iterative time = 1.9s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.991907D+01 + MO Center= -3.6D-17, -2.6D-17, 1.3D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.798637 1 Sb dxx 25 -0.756715 1 Sb dyy + 26 0.629895 1 Sb dyz 23 0.355773 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.420405D+00 + MO Center= 1.0D-16, 1.3D-16, 3.2D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.189468 1 Sb s 3 0.699373 1 Sb s + 2 -0.265272 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.987027D+00 + MO Center= -1.7D-16, 1.0D-16, -1.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.144784 1 Sb pz 12 -0.679339 1 Sb pz + 9 -0.199305 1 Sb pz 13 -0.181835 1 Sb px + + Vector 17 Occ=1.000000D+00 E=-3.987027D+00 + MO Center= -4.4D-17, -6.4D-16, 6.2D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.071452 1 Sb py 11 -0.635823 1 Sb py + 13 0.460582 1 Sb px 10 -0.273320 1 Sb px + 8 -0.186538 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.987027D+00 + MO Center= 1.3D-16, -5.3D-16, 1.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.057585 1 Sb px 10 -0.627594 1 Sb px + 14 -0.442250 1 Sb py 11 0.262441 1 Sb py + 15 0.222745 1 Sb pz 7 -0.184123 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.524352D+00 + MO Center= -2.6D-16, 2.1D-16, -2.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.873496 1 Sb dyy 28 0.818951 1 Sb dxx + 29 0.690577 1 Sb dxy 25 0.320565 1 Sb dyy + 22 -0.300548 1 Sb dxx 23 -0.253436 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.524352D+00 + MO Center= -5.2D-16, -4.8D-17, 1.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.694083 1 Sb dxy 23 -0.621713 1 Sb dxy + 28 -0.360448 1 Sb dxx 31 0.327712 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.524352D+00 + MO Center= 1.5D-16, 3.5D-17, -1.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.815006 1 Sb dxz 24 -0.666091 1 Sb dxz + 32 0.247690 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.524352D+00 + MO Center= -3.1D-17, -2.9D-16, -2.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.669016 1 Sb dyz 26 -0.612514 1 Sb dyz + 33 0.405767 1 Sb dzz 28 -0.282440 1 Sb dxx + 30 -0.246209 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.524352D+00 + MO Center= 5.6D-17, -9.2D-17, 2.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.976191 1 Sb dzz 32 -0.702122 1 Sb dyz + 28 -0.492007 1 Sb dxx 31 -0.484185 1 Sb dyy + 27 -0.358254 1 Sb dzz 26 0.257672 1 Sb dyz + 22 0.180562 1 Sb dxx 25 0.177691 1 Sb dyy + + Vector 24 Occ=1.000000D+00 E=-6.565803D-01 + MO Center= 7.9D-16, -8.2D-17, 3.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.632075 1 Sb s 4 0.550724 1 Sb s + 6 0.327728 1 Sb s 3 0.244217 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.322526D-01 + MO Center= 1.7D-15, 3.4D-15, 1.1D-14, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.932158 1 Sb pz 15 -0.464125 1 Sb pz + 12 0.210251 1 Sb pz 21 -0.201763 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.322526D-01 + MO Center= -9.4D-16, 3.2D-16, 2.8D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.931860 1 Sb py 14 -0.463977 1 Sb py + 11 0.210184 1 Sb py 20 -0.201698 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-3.322526D-01 + MO Center= 8.8D-17, 4.5D-15, -8.9D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.931844 1 Sb px 13 -0.463969 1 Sb px + 10 0.210180 1 Sb px 19 -0.201695 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.787802D-01 + MO Center= 1.4D-14, 7.0D-14, 8.5D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.181305 1 Sb s 5 -1.855874 1 Sb s + 34 -1.320051 1 Sb dxx 37 -1.320051 1 Sb dyy + 39 -1.320051 1 Sb dzz 28 -0.553152 1 Sb dxx + 31 -0.553152 1 Sb dyy 33 -0.553152 1 Sb dzz + 4 -0.489537 1 Sb s 3 -0.352772 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.008673D-01 + MO Center= -3.7D-16, 3.7D-16, -8.1D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.355586 1 Sb pz 18 1.163794 1 Sb pz + 15 -0.390080 1 Sb pz 12 0.169191 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.008673D-01 + MO Center= 1.6D-14, -2.6D-14, -5.9D-15, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.210596 1 Sb py 17 1.039318 1 Sb py + 19 -0.609999 1 Sb px 16 -0.523695 1 Sb px + 14 -0.348358 1 Sb py 13 0.175532 1 Sb px + 11 0.151095 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 2.008673D-01 + MO Center= -2.6D-14, -1.7D-14, 2.0D-15, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.210616 1 Sb px 16 1.039334 1 Sb px + 20 0.609977 1 Sb py 17 0.523676 1 Sb py + 13 -0.348363 1 Sb px 14 -0.175525 1 Sb py + 10 0.151097 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.038099D-01 + MO Center= -1.9D-14, -4.2D-15, -5.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995017 1 Sb dyy 34 -0.767172 1 Sb dxx + 31 -0.328464 1 Sb dyy 28 0.253251 1 Sb dxx + 39 -0.227845 1 Sb dzz + + Vector 33 Occ=0.000000D+00 E= 3.038099D-01 + MO Center= 1.1D-14, -7.8D-16, -7.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.017400 1 Sb dzz 34 -0.706019 1 Sb dxx + 33 -0.335853 1 Sb dzz 37 -0.311381 1 Sb dyy + 28 0.233064 1 Sb dxx + + Vector 34 Occ=0.000000D+00 E= 3.038099D-01 + MO Center= 4.5D-15, -2.3D-14, -1.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.804564 1 Sb dxy 29 -0.595704 1 Sb dxy + 23 0.200053 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.038099D-01 + MO Center= -2.6D-15, -2.3D-15, -2.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.356675 1 Sb dxz 38 1.190301 1 Sb dyz + 30 -0.447851 1 Sb dxz 32 -0.392929 1 Sb dyz + 24 0.150401 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 3.038099D-01 + MO Center= 7.8D-16, -1.0D-15, 5.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.356569 1 Sb dyz 36 -1.191569 1 Sb dxz + 32 -0.447816 1 Sb dyz 30 0.393348 1 Sb dxz + 26 0.150389 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 8.319152D-01 + MO Center= 3.3D-16, -2.8D-15, -1.2D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.661594 1 Sb s 34 -2.570959 1 Sb dxx + 37 -2.570959 1 Sb dyy 39 -2.570959 1 Sb dzz + 28 -1.020722 1 Sb dxx 31 -1.020722 1 Sb dyy + 33 -1.020722 1 Sb dzz 5 0.816794 1 Sb s + 4 -0.468254 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.991666D+01 + MO Center= 1.2D-16, 1.6D-17, -3.7D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.987904 1 Sb dzz 25 -0.527746 1 Sb dyy + 22 -0.460158 1 Sb dxx 23 -0.162899 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.408315D+00 + MO Center= 1.1D-16, 1.6D-16, 1.8D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.201440 1 Sb s 3 0.700258 1 Sb s + 2 -0.265505 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.972530D+00 + MO Center= 5.5D-16, 3.5D-16, 3.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.879476 1 Sb pz 14 0.754725 1 Sb py + 12 -0.522012 1 Sb pz 11 -0.447966 1 Sb py + 9 -0.153158 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.972530D+00 + MO Center= 4.1D-16, 1.1D-16, -3.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.887729 1 Sb py 15 -0.756741 1 Sb pz + 11 -0.526911 1 Sb py 12 0.449163 1 Sb pz + 8 -0.154596 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.972530D+00 + MO Center= -4.9D-16, 6.7D-18, -3.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.158459 1 Sb px 10 -0.687602 1 Sb px + 7 -0.201742 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.511070D+00 + MO Center= -6.5D-16, 3.9D-16, -8.3D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.822974 1 Sb dxy 23 -0.668857 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.511070D+00 + MO Center= 3.7D-16, -1.1D-16, -4.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.928484 1 Sb dxx 31 -0.890525 1 Sb dyy + 22 -0.340664 1 Sb dxx 25 0.326737 1 Sb dyy + 29 0.224493 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.511070D+00 + MO Center= -3.9D-16, 2.5D-16, 9.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.651156 1 Sb dxz 32 -0.799443 1 Sb dyz + 24 -0.605816 1 Sb dxz 26 0.293319 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.511070D+00 + MO Center= -2.3D-16, -3.9D-16, 1.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.654760 1 Sb dyz 30 0.797656 1 Sb dxz + 26 -0.607138 1 Sb dyz 24 -0.292663 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.511070D+00 + MO Center= -6.8D-17, 2.9D-16, 3.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.059807 1 Sb dzz 31 -0.559761 1 Sb dyy + 28 -0.500046 1 Sb dxx 27 -0.388847 1 Sb dzz + 25 0.205379 1 Sb dyy 22 0.183469 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-5.566783D-01 + MO Center= -1.1D-15, -2.5D-17, 4.6D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.678721 1 Sb s 4 0.582344 1 Sb s + 6 0.333469 1 Sb s 3 0.255237 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-6.086251D-02 + MO Center= 1.4D-14, -1.0D-14, -1.8D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.662352 1 Sb px 19 -0.484351 1 Sb px + 13 -0.371149 1 Sb px 10 0.169890 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-6.086251D-02 + MO Center= -1.2D-16, -3.8D-15, -1.9D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.660281 1 Sb py 20 -0.482837 1 Sb py + 14 -0.369989 1 Sb py 11 0.169359 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-6.086251D-02 + MO Center= 1.0D-15, 1.6D-15, -1.5D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.661029 1 Sb pz 21 -0.483384 1 Sb pz + 15 -0.370408 1 Sb pz 12 0.169551 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.489096D-01 + MO Center= 2.4D-13, -1.2D-13, -8.0D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.657078 1 Sb s 5 -1.730048 1 Sb s + 34 -1.539537 1 Sb dxx 37 -1.539537 1 Sb dyy + 39 -1.539537 1 Sb dzz 28 -0.680943 1 Sb dxx + 31 -0.680943 1 Sb dyy 33 -0.680943 1 Sb dzz + 4 -0.597682 1 Sb s 3 -0.349786 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.628192D-01 + MO Center= -6.6D-15, 2.0D-14, 8.1D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.334852 1 Sb pz 21 1.281321 1 Sb pz + 15 -0.480699 1 Sb pz 12 0.210575 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.628192D-01 + MO Center= -4.2D-14, 1.5D-13, -4.6D-15, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.288436 1 Sb py 20 1.236766 1 Sb py + 14 -0.463984 1 Sb py 16 -0.348949 1 Sb px + 19 -0.334955 1 Sb px 11 0.203253 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.628192D-01 + MO Center= -2.0D-13, -5.1D-14, 2.2D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.288879 1 Sb px 19 1.237192 1 Sb px + 13 -0.464144 1 Sb px 17 0.349113 1 Sb py + 20 0.335112 1 Sb py 10 0.203323 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 3.792036D-01 + MO Center= -9.5D-15, 1.7D-15, 1.1D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.910141 1 Sb dxx 37 -0.895753 1 Sb dyy + 28 -0.295416 1 Sb dxx 31 0.290746 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 3.792036D-01 + MO Center= -5.2D-16, -4.7D-16, 3.8D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.042633 1 Sb dzz 37 -0.533778 1 Sb dyy + 34 -0.508856 1 Sb dxx 33 -0.338421 1 Sb dzz + 31 0.173255 1 Sb dyy 28 0.165166 1 Sb dxx + + Vector 34 Occ=0.000000D+00 E= 3.792036D-01 + MO Center= 1.6D-15, 8.7D-15, -8.3D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.805979 1 Sb dxy 29 -0.586190 1 Sb dxy + 23 0.196485 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 3.792036D-01 + MO Center= -2.9D-17, 3.0D-17, 2.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.489369 1 Sb dxz 38 -1.021562 1 Sb dyz + 30 -0.483423 1 Sb dxz 32 0.331581 1 Sb dyz + 24 0.162039 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 3.792036D-01 + MO Center= -2.7D-16, -4.2D-16, 1.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.489367 1 Sb dyz 36 1.021475 1 Sb dxz + 32 -0.483423 1 Sb dyz 30 -0.331553 1 Sb dxz + 26 0.162038 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 8.538982D-01 + MO Center= -9.9D-16, 8.3D-16, 4.8D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.224266 1 Sb s 34 -2.462392 1 Sb dxx + 37 -2.462392 1 Sb dyy 39 -2.462392 1 Sb dzz + 28 -0.987288 1 Sb dxx 31 -0.987288 1 Sb dyy + 33 -0.987288 1 Sb dzz 5 0.958601 1 Sb s + 4 -0.466050 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 9 9 7 10 + overlap 1.000 1.000 0.989 0.882 0.892 1.000 0.778 0.608 0.803 0.696 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 14 14 11 15 16 17 18 20 19 + overlap 0.811 0.647 0.736 0.876 1.000 0.836 0.742 0.899 0.961 0.959 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 27 26 25 28 29 30 + overlap 0.832 0.748 0.910 0.999 0.973 0.971 0.974 0.996 0.977 0.957 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 36 35 37 38 39 + overlap 0.957 0.973 0.973 0.999 0.968 0.969 0.996 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7513 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.02E-4 3.04E-4 3.06E-4 5.10E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.9 1.9 1.9 1.9 1.9 1.9 0.32 0.0 0.0 0.0 +dft:xcrho 48 63 84 0.39 0.40 0.41 0.39 0.40 0.41 4.90E-3 0.0 0.0 0.0 +dft:tabcd 47 62 84 0.24 0.26 0.26 0.25 0.26 0.27 3.16E-3 0.0 0.0 0.0 +dft:ebf 48 63 84 5.70E-2 6.45E-2 6.80E-2 6.06E-2 6.43E-2 6.70E-2 7.98E-4 0.0 0.0 0.0 +dft:excf 47 62 84 6.60E-2 6.85E-2 7.00E-2 6.50E-2 6.84E-2 7.16E-2 8.53E-4 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 3.00E-3 3.00E-3 3.36E-3 3.36E-3 3.36E-3 2.59E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.79E-5 5.01E-5 5.32E-5 8.86E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.93E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.50E-3 6.00E-3 6.13E-3 6.13E-3 6.14E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.9 1.9 1.9 1.9 1.9 1.9 0.32 0.0 0.0 0.0 +dft:dgemm 91 91 91 6.00E-3 6.50E-3 7.00E-3 5.67E-3 5.78E-3 5.82E-3 6.39E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.25E-3 7.00E-3 7.09E-3 7.10E-3 7.11E-3 7.11E-3 0.0 0.0 0.0 +dft:scf 1 1 1 2.1 2.1 2.1 2.1 2.1 2.1 2.1 0.0 0.0 0.0 +dft:total 1 1 1 2.1 2.1 2.1 2.1 2.1 2.1 2.1 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 2.00D-04s + + + Task times cpu: 2.1s wall: 2.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.038420 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F T T 0.000000 1.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.038 local + S12g(GGA-part) Exchange Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 182.3 + Time prior to 1st pass: 182.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6316.0985770421 -6.32D+03 1.99D-02 6.46D-01 182.5 + 9.21D-03 6.45D-01 + d= 0,ls=0.0,diis 2 -6316.1129990504 -1.44D-02 9.10D-03 5.53D-03 182.7 + 5.43D-03 3.49D-03 + d= 0,ls=0.0,diis 3 -6316.1154184920 -2.42D-03 3.18D-03 2.18D-03 182.9 + 1.94D-03 1.63D-03 + d= 0,ls=0.0,diis 4 -6316.1166557964 -1.24D-03 1.15D-04 1.30D-06 183.1 + 4.82D-05 6.86D-07 + d= 0,ls=0.0,diis 5 -6316.1166568962 -1.10D-06 6.33D-06 5.37D-09 183.3 + 5.55D-06 2.64D-09 + d= 0,ls=0.0,diis 6 -6316.1166569007 -4.41D-09 1.33D-07 1.28D-12 183.5 + 8.39D-08 3.07D-13 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + + + Total DFT energy = -6316.116656900657 + One electron energy = -8692.939026291744 + Coulomb energy = 2543.862816888613 + Exchange-Corr. energy = -167.040447497525 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000071700 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.934675D+01 + MO Center= -4.5D-16, 5.2D-17, -2.0D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.370585 1 Sb dxy 26 0.464199 1 Sb dyz + 24 0.423884 1 Sb dxz 25 0.414887 1 Sb dyy + 27 -0.413223 1 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.115260D+00 + MO Center= -7.8D-17, 1.6D-16, 1.6D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.193852 1 Sb s 3 0.694585 1 Sb s + 2 -0.264897 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.699460D+00 + MO Center= -2.7D-16, -5.8D-17, -6.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.168627 1 Sb pz 12 -0.691550 1 Sb pz + 9 -0.202535 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.699460D+00 + MO Center= 6.5D-17, -3.5D-16, 8.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.165356 1 Sb py 11 -0.689614 1 Sb py + 8 -0.201968 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.699460D+00 + MO Center= 2.5D-16, -3.8D-16, 6.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.168304 1 Sb px 10 -0.691359 1 Sb px + 7 -0.202479 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.327187D+00 + MO Center= 6.0D-17, 6.1D-16, 1.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.635679 1 Sb dyz 26 -0.601906 1 Sb dyz + 31 0.421217 1 Sb dyy 29 -0.352285 1 Sb dxy + 28 -0.321698 1 Sb dxx 25 -0.155002 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.327187D+00 + MO Center= -3.1D-16, 6.5D-17, -1.1D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.928880 1 Sb dzz 30 0.692706 1 Sb dxz + 31 -0.671526 1 Sb dyy 32 0.381638 1 Sb dyz + 27 -0.341814 1 Sb dzz 28 -0.257354 1 Sb dxx + 24 -0.254906 1 Sb dxz 25 0.247112 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.327187D+00 + MO Center= -7.3D-16, -1.8D-16, -4.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.086291 1 Sb dxz 29 0.999945 1 Sb dxy + 28 0.540833 1 Sb dxx 32 0.485951 1 Sb dyz + 33 -0.422867 1 Sb dzz 24 -0.399739 1 Sb dxz + 23 -0.367965 1 Sb dxy 22 -0.199019 1 Sb dxx + 26 -0.178823 1 Sb dyz 27 0.155609 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.327187D+00 + MO Center= 7.5D-17, 2.7D-16, -2.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.478952 1 Sb dxy 30 -0.910633 1 Sb dxz + 23 -0.544233 1 Sb dxy 24 0.335100 1 Sb dxz + 28 -0.308734 1 Sb dxx 33 0.271642 1 Sb dzz + 32 0.170341 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.327187D+00 + MO Center= 1.3D-15, 5.2D-16, -4.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.944492 1 Sb dxz 28 -0.755848 1 Sb dxx + 31 0.696549 1 Sb dyy 32 -0.547972 1 Sb dyz + 24 -0.347559 1 Sb dxz 22 0.278141 1 Sb dxx + 29 0.272373 1 Sb dxy 25 -0.256320 1 Sb dyy + 26 0.201646 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-4.594817D-01 + MO Center= 1.6D-17, -4.0D-15, 2.7D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.675562 1 Sb s 4 0.511341 1 Sb s + 6 0.366120 1 Sb s 3 0.237336 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.043648D-01 + MO Center= -1.6D-15, -1.1D-14, -5.3D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.888530 1 Sb pz 15 -0.441485 1 Sb pz + 21 -0.248587 1 Sb pz 12 0.198981 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.043648D-01 + MO Center= -1.6D-15, 5.3D-15, 9.1D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.889614 1 Sb py 14 -0.442023 1 Sb py + 20 -0.248891 1 Sb py 11 0.199223 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-2.043648D-01 + MO Center= 1.1D-17, -3.1D-15, 9.7D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.889678 1 Sb px 13 -0.442055 1 Sb px + 19 -0.248909 1 Sb px 10 0.199238 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 7.351207D-02 + MO Center= 5.7D-14, -2.6D-14, 2.1D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.948382 1 Sb s 5 -1.900992 1 Sb s + 34 -1.210479 1 Sb dxx 37 -1.210479 1 Sb dyy + 39 -1.210479 1 Sb dzz 28 -0.487294 1 Sb dxx + 31 -0.487294 1 Sb dyy 33 -0.487294 1 Sb dzz + 4 -0.417109 1 Sb s 3 -0.344180 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.068597D-01 + MO Center= 6.5D-16, -3.4D-14, -2.2D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.323728 1 Sb pz 18 1.174537 1 Sb pz + 15 -0.394418 1 Sb pz 20 0.252897 1 Sb py + 17 0.224394 1 Sb py 12 0.170472 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.068597D-01 + MO Center= -3.7D-14, -8.2D-15, -1.9D-15, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.214597 1 Sb px 16 1.077706 1 Sb px + 20 0.575011 1 Sb py 17 0.510204 1 Sb py + 13 -0.361901 1 Sb px 14 -0.171330 1 Sb py + 10 0.156418 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.068597D-01 + MO Center= -2.1D-14, 8.8D-14, -1.9D-15, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.192347 1 Sb py 17 1.057964 1 Sb py + 19 -0.583924 1 Sb px 16 -0.518113 1 Sb px + 14 -0.355271 1 Sb py 21 -0.231574 1 Sb pz + 18 -0.205475 1 Sb pz 13 0.173986 1 Sb px + 11 0.153553 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.837758D-01 + MO Center= 1.2D-14, -2.6D-15, 1.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.304060 1 Sb dxz 35 0.581464 1 Sb dxy + 37 -0.567571 1 Sb dyy 39 0.502568 1 Sb dzz + 30 -0.419178 1 Sb dxz 38 0.256331 1 Sb dyz + 29 -0.186906 1 Sb dxy 31 0.182441 1 Sb dyy + 33 -0.161546 1 Sb dzz + + Vector 33 Occ=0.000000D+00 E= 1.837758D-01 + MO Center= -9.5D-15, -6.0D-15, 1.4D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.964933 1 Sb dxz 37 0.726785 1 Sb dyy + 39 -0.725813 1 Sb dzz 35 0.402400 1 Sb dxy + 30 -0.310169 1 Sb dxz 38 0.243283 1 Sb dyz + 31 -0.233619 1 Sb dyy 33 0.233306 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 1.837758D-01 + MO Center= 1.3D-14, -2.2D-14, 2.9D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.964780 1 Sb dxx 38 0.638017 1 Sb dyz + 39 -0.506604 1 Sb dzz 37 -0.458177 1 Sb dyy + 28 -0.310120 1 Sb dxx 36 -0.243856 1 Sb dxz + 32 -0.205085 1 Sb dyz 33 0.162843 1 Sb dzz + + Vector 35 Occ=0.000000D+00 E= 1.837758D-01 + MO Center= -4.1D-15, 2.7D-15, -1.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.660401 1 Sb dxy 36 -0.697469 1 Sb dxz + 29 -0.533721 1 Sb dxy 30 0.224195 1 Sb dxz + 23 0.179202 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 1.837758D-01 + MO Center= -6.9D-15, 2.1D-14, -2.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.649605 1 Sb dyz 32 -0.530251 1 Sb dyz + 34 -0.386341 1 Sb dxx 36 -0.290959 1 Sb dxz + 39 0.225950 1 Sb dzz 26 0.178037 1 Sb dyz + 37 0.160391 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.008836D-01 + MO Center= -1.9D-15, 2.5D-16, 1.8D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.822984 1 Sb s 34 -2.603260 1 Sb dxx + 37 -2.603260 1 Sb dyy 39 -2.603260 1 Sb dzz + 28 -0.994462 1 Sb dxx 31 -0.994462 1 Sb dyy + 33 -0.994462 1 Sb dzz 5 0.697152 1 Sb s + 4 -0.416395 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.934457D+01 + MO Center= 3.3D-17, -6.2D-16, 2.6D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.322579 1 Sb dxy 22 -0.553215 1 Sb dxx + 25 0.494367 1 Sb dyy 24 -0.317353 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.110125D+00 + MO Center= -1.2D-16, -1.2D-16, 1.1D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.187050 1 Sb s 3 0.693881 1 Sb s + 2 -0.264806 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.694394D+00 + MO Center= 1.9D-16, -3.3D-16, 2.6D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.095922 1 Sb pz 12 -0.648371 1 Sb pz + 14 0.352417 1 Sb py 13 -0.225245 1 Sb px + 11 -0.208498 1 Sb py 9 -0.189876 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.694394D+00 + MO Center= 1.7D-16, -8.1D-16, 7.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.116193 1 Sb py 11 -0.660364 1 Sb py + 15 -0.360593 1 Sb pz 12 0.213335 1 Sb pz + 8 -0.193388 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.694394D+00 + MO Center= -1.6D-15, 4.8D-17, 7.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.151164 1 Sb px 10 -0.681053 1 Sb px + 15 0.211911 1 Sb pz 7 -0.199447 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.318529D+00 + MO Center= -2.2D-16, -1.8D-15, 2.6D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.852609 1 Sb dyy 32 -0.694928 1 Sb dyz + 33 -0.629011 1 Sb dzz 29 0.564084 1 Sb dxy + 30 -0.507694 1 Sb dxz 25 -0.313631 1 Sb dyy + 26 0.255628 1 Sb dyz 27 0.231381 1 Sb dzz + 28 -0.223597 1 Sb dxx 23 -0.207497 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.318529D+00 + MO Center= 3.2D-16, -6.0D-17, 1.6D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.312346 1 Sb dyz 30 -1.036026 1 Sb dxz + 29 -0.536832 1 Sb dxy 26 -0.482744 1 Sb dyz + 24 0.381101 1 Sb dxz 31 0.302917 1 Sb dyy + 28 -0.257510 1 Sb dxx 23 0.197473 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.318529D+00 + MO Center= -8.3D-16, 7.7D-16, -1.9D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.234999 1 Sb dxy 30 -1.017414 1 Sb dxz + 31 -0.496889 1 Sb dyy 23 -0.454293 1 Sb dxy + 28 0.401633 1 Sb dxx 24 0.374254 1 Sb dxz + 25 0.182780 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.318529D+00 + MO Center= 2.0D-16, -3.1D-16, -3.2D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.072775 1 Sb dxy 32 1.029353 1 Sb dyz + 30 0.993306 1 Sb dxz 23 -0.394619 1 Sb dxy + 26 -0.378646 1 Sb dyz 24 -0.365386 1 Sb dxz + 31 0.256173 1 Sb dyy 28 -0.178357 1 Sb dxx + + Vector 23 Occ=1.000000D+00 E=-1.318529D+00 + MO Center= 2.2D-15, 2.2D-16, -2.0D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.908436 1 Sb dxx 33 -0.849611 1 Sb dzz + 32 0.360793 1 Sb dyz 29 -0.348722 1 Sb dxy + 22 -0.334167 1 Sb dxx 27 0.312528 1 Sb dzz + 30 0.226195 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-3.885484D-01 + MO Center= -3.3D-16, -5.5D-15, 2.8D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.635633 1 Sb s 4 0.580662 1 Sb s + 6 0.475185 1 Sb s 3 0.241192 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.326952D-01 + MO Center= 1.3D-14, 8.7D-15, -1.0D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.640810 1 Sb pz 16 -0.472988 1 Sb px + 15 -0.324184 1 Sb pz 17 -0.250778 1 Sb py + 13 0.239283 1 Sb px 21 -0.238457 1 Sb pz + 19 0.176007 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-1.326952D-01 + MO Center= 2.5D-15, -1.7D-14, 2.0D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.781272 1 Sb py 14 -0.395243 1 Sb py + 18 0.294311 1 Sb pz 20 -0.290725 1 Sb py + 11 0.178268 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-1.326952D-01 + MO Center= -6.5D-15, -1.6D-16, 2.2D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.687959 1 Sb px 18 0.447200 1 Sb pz + 13 -0.348036 1 Sb px 19 -0.256001 1 Sb px + 15 -0.226237 1 Sb pz 21 -0.166411 1 Sb pz + 10 0.156976 1 Sb px 17 -0.154821 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.144771D-01 + MO Center= 2.7D-14, -1.7D-14, 5.9D-14, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.918618 1 Sb s 5 -1.896805 1 Sb s + 34 -1.200171 1 Sb dxx 37 -1.200171 1 Sb dyy + 39 -1.200171 1 Sb dzz 28 -0.496931 1 Sb dxx + 31 -0.496931 1 Sb dyy 33 -0.496931 1 Sb dzz + 4 -0.445759 1 Sb s 3 -0.348129 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.540785D-01 + MO Center= 6.3D-16, -6.6D-16, -7.1D-14, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.334612 1 Sb pz 18 1.235143 1 Sb pz + 15 -0.420607 1 Sb pz 12 0.182033 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.540785D-01 + MO Center= -1.2D-14, 2.8D-14, -2.4D-15, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.202420 1 Sb py 17 1.112803 1 Sb py + 19 -0.579425 1 Sb px 16 -0.536241 1 Sb px + 14 -0.378946 1 Sb py 13 0.182607 1 Sb px + 11 0.164002 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.540785D-01 + MO Center= -1.7D-14, -1.9D-15, -2.5D-15, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.202293 1 Sb px 16 1.112686 1 Sb px + 20 0.579634 1 Sb py 17 0.536434 1 Sb py + 13 -0.378906 1 Sb px 14 -0.182673 1 Sb py + 10 0.163985 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.579443D-01 + MO Center= 1.7D-15, 3.3D-15, -1.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.663982 1 Sb dxz 30 -0.520730 1 Sb dxz + 34 -0.328715 1 Sb dxx 37 0.317456 1 Sb dyy + 38 -0.253918 1 Sb dyz 24 0.174365 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.579443D-01 + MO Center= -3.2D-15, -3.2D-15, -5.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.986993 1 Sb dxx 39 -0.580721 1 Sb dzz + 36 0.551680 1 Sb dxz 37 -0.406272 1 Sb dyy + 28 -0.308872 1 Sb dxx 33 0.181732 1 Sb dzz + 30 -0.172644 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.579443D-01 + MO Center= 3.5D-15, 5.0D-15, 3.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.854325 1 Sb dyy 39 -0.827498 1 Sb dzz + 35 0.565893 1 Sb dxy 36 -0.308378 1 Sb dxz + 31 -0.267354 1 Sb dyy 33 0.258959 1 Sb dzz + 29 -0.177092 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.579443D-01 + MO Center= -2.3D-15, -9.7D-16, -1.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.744491 1 Sb dyz 32 -0.545925 1 Sb dyz + 35 0.382157 1 Sb dxy 36 0.250001 1 Sb dxz + 26 0.182801 1 Sb dyz + + Vector 36 Occ=0.000000D+00 E= 2.579443D-01 + MO Center= -2.7D-15, 6.8D-15, 2.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.667259 1 Sb dxy 29 -0.521756 1 Sb dxy + 38 -0.371156 1 Sb dyz 37 -0.298777 1 Sb dyy + 39 0.256012 1 Sb dzz 36 0.179449 1 Sb dxz + 23 0.174708 1 Sb dxy + + Vector 37 Occ=0.000000D+00 E= 7.486283D-01 + MO Center= -3.6D-15, -2.8D-15, 2.3D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.839584 1 Sb s 34 -2.607045 1 Sb dxx + 37 -2.607045 1 Sb dyy 39 -2.607045 1 Sb dzz + 28 -0.986633 1 Sb dxx 31 -0.986633 1 Sb dyy + 33 -0.986633 1 Sb dzz 5 0.664598 1 Sb s + 4 -0.409005 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 8 7 9 11 + overlap 1.000 1.000 0.876 0.688 0.786 1.000 0.758 0.934 0.734 0.825 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 10 13 14 15 16 17 18 20 19 + overlap 0.789 0.705 0.791 0.697 1.000 0.948 0.969 0.969 0.837 0.835 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 21 21 24 25 26 27 28 29 31 + overlap 0.726 0.747 0.579 1.000 0.777 0.916 0.848 1.000 0.982 0.995 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 34 34 33 36 35 37 38 39 + overlap 0.986 0.586 0.718 0.841 0.815 0.870 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.04E-4 3.06E-4 3.06E-4 5.11E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:xcrho 42 61 96 0.17 0.17 0.18 0.17 0.18 0.18 1.88E-3 0.0 0.0 0.0 +dft:tabcd 42 61 96 0.24 0.25 0.26 0.24 0.25 0.25 2.63E-3 0.0 0.0 0.0 +dft:ebf 42 61 96 5.80E-2 6.05E-2 6.50E-2 6.11E-2 6.36E-2 6.66E-2 6.93E-4 0.0 0.0 0.0 +dft:excf 42 61 96 3.90E-2 4.52E-2 4.80E-2 4.45E-2 4.71E-2 4.92E-2 5.13E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.75E-3 2.00E-3 3.28E-3 3.28E-3 3.29E-3 2.53E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.77E-5 5.12E-5 5.56E-5 9.26E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 9.99E-4 1.75E-3 2.00E-3 1.92E-3 1.92E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 6.37E-3 6.37E-3 6.38E-3 1.06E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.1 1.2 1.2 1.2 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 8.00E-3 8.50E-3 9.00E-3 5.69E-3 5.92E-3 6.08E-3 6.68E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 5.50E-3 6.00E-3 7.41E-3 7.41E-3 7.41E-3 7.41E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.58D-04s + + + Task times cpu: 1.4s wall: 1.4s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.250000 + 2 F F T F F 0.000000 0.769080 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F T T 0.000000 0.750000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + Slater Exchange Functional 0.769 local + S12h(GGA-part) Exchange Functional 0.750 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 183.7 + Time prior to 1st pass: 183.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.3131666858 -6.32D+03 1.58D-02 2.71D-01 183.9 + 6.84D-03 2.65D-01 + d= 0,ls=0.0,diis 2 -6315.3275891079 -1.44D-02 4.04D-03 2.53D-03 184.1 + 3.15D-03 1.67D-03 + d= 0,ls=0.0,diis 3 -6315.3287080686 -1.12D-03 1.24D-03 4.36D-04 184.3 + 8.24D-04 3.89D-04 + d= 0,ls=0.0,diis 4 -6315.3289124446 -2.04D-04 5.06D-05 1.31D-07 184.5 + 5.51D-05 1.26D-07 + d= 0,ls=0.0,diis 5 -6315.3289126568 -2.12D-07 3.53D-06 4.66D-09 184.7 + 1.35D-05 6.65D-09 + d= 0,ls=0.0,diis 6 -6315.3289126623 -5.46D-09 2.65D-07 9.05D-12 184.9 + 4.80D-07 2.73D-12 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + + + Total DFT energy = -6315.328912662298 + One electron energy = -8692.679249532524 + Coulomb energy = 2543.602402732160 + Exchange-Corr. energy = -166.252065861933 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000070913 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.969472D+01 + MO Center= 2.4D-16, -2.2D-16, 7.5D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.939302 1 Sb dzz 25 -0.739866 1 Sb dyy + 22 -0.199436 1 Sb dxx + + Vector 15 Occ=1.000000D+00 E=-5.363617D+00 + MO Center= 2.3D-16, 1.2D-16, 4.1D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.190542 1 Sb s 3 0.696791 1 Sb s + 2 -0.263340 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.896292D+00 + MO Center= -2.3D-16, -3.3D-17, -5.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.132001 1 Sb pz 12 -0.669346 1 Sb pz + 14 -0.256189 1 Sb py 9 -0.195951 1 Sb pz + 13 0.160094 1 Sb px 11 0.151483 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.896292D+00 + MO Center= 7.1D-17, -2.6D-16, 1.3D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.136258 1 Sb py 11 -0.671862 1 Sb py + 15 0.270248 1 Sb pz 8 -0.196688 1 Sb py + 12 -0.159796 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.896292D+00 + MO Center= 1.4D-16, 1.3D-17, -1.9D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.156929 1 Sb px 10 -0.684085 1 Sb px + 7 -0.200266 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.425039D+00 + MO Center= -1.8D-16, 4.0D-17, -4.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.060677 1 Sb dxx 31 -0.530376 1 Sb dyy + 33 -0.530301 1 Sb dzz 22 -0.390092 1 Sb dxx + 25 0.195060 1 Sb dyy 27 0.195032 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.425039D+00 + MO Center= 1.4D-16, -7.3D-17, 3.9D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.121173 1 Sb dxz 31 -0.726145 1 Sb dyy + 33 0.721350 1 Sb dzz 24 -0.412341 1 Sb dxz + 25 0.267059 1 Sb dyy 27 -0.265296 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.425039D+00 + MO Center= 6.9D-17, -4.6D-17, -1.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.629926 1 Sb dyz 29 -0.829640 1 Sb dxy + 26 -0.599449 1 Sb dyz 23 0.305122 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.425039D+00 + MO Center= 2.2D-16, 2.6D-16, -2.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.124438 1 Sb dxz 29 1.057603 1 Sb dxy + 32 0.696977 1 Sb dyz 24 -0.413542 1 Sb dxz + 23 -0.388962 1 Sb dxy 33 -0.380765 1 Sb dzz + 31 0.332919 1 Sb dyy 26 -0.256332 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.425039D+00 + MO Center= -2.3D-16, -4.7D-16, 4.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.245021 1 Sb dxy 30 -0.918134 1 Sb dxz + 32 0.478478 1 Sb dyz 23 -0.457890 1 Sb dxy + 31 -0.451159 1 Sb dyy 33 0.420678 1 Sb dzz + 24 0.337668 1 Sb dxz 26 -0.175973 1 Sb dyz + 25 0.165926 1 Sb dyy 27 -0.154715 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.242674D-01 + MO Center= -1.1D-15, -2.6D-15, 6.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.669776 1 Sb s 4 0.487226 1 Sb s + 6 0.402989 1 Sb s 3 0.233565 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.409233D-01 + MO Center= -1.6D-15, -2.2D-15, -3.0D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.858098 1 Sb pz 15 -0.427338 1 Sb pz + 21 -0.238449 1 Sb pz 17 0.225701 1 Sb py + 12 0.192500 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.409233D-01 + MO Center= -2.6D-15, 7.2D-16, -2.8D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.841500 1 Sb py 14 -0.419072 1 Sb py + 18 -0.239757 1 Sb pz 20 -0.233837 1 Sb py + 11 0.188777 1 Sb py 16 -0.173196 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.409233D-01 + MO Center= 2.8D-16, -7.6D-15, -1.5D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.870216 1 Sb px 13 -0.433373 1 Sb px + 19 -0.241817 1 Sb px 10 0.195219 1 Sb px + 17 0.191152 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 9.865134D-02 + MO Center= -5.1D-16, 1.3D-13, -3.7D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.000670 1 Sb s 5 -1.906656 1 Sb s + 34 -1.234652 1 Sb dxx 37 -1.234652 1 Sb dyy + 39 -1.234652 1 Sb dzz 28 -0.488333 1 Sb dxx + 31 -0.488333 1 Sb dyy 33 -0.488333 1 Sb dzz + 4 -0.409077 1 Sb s 3 -0.344708 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.339895D-01 + MO Center= 4.5D-14, -4.1D-14, 5.6D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.895599 1 Sb pz 18 0.793924 1 Sb pz + 20 -0.719292 1 Sb py 19 0.705325 1 Sb px + 17 -0.637632 1 Sb py 16 0.625251 1 Sb px + 15 -0.266971 1 Sb pz 14 0.214415 1 Sb py + 13 -0.210252 1 Sb px + + Vector 30 Occ=0.000000D+00 E= 1.339895D-01 + MO Center= 2.2D-14, -4.0D-14, -3.8D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.982176 1 Sb py 21 0.910235 1 Sb pz + 17 0.870672 1 Sb py 18 0.806898 1 Sb pz + 14 -0.292779 1 Sb py 15 -0.271334 1 Sb pz + 19 -0.154162 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.339895D-01 + MO Center= -8.1D-14, -4.9D-14, -1.6D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.138294 1 Sb px 16 1.009066 1 Sb px + 20 0.578716 1 Sb py 17 0.513015 1 Sb py + 21 -0.431668 1 Sb pz 18 -0.382662 1 Sb pz + 13 -0.339317 1 Sb px 14 -0.172511 1 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.225150D-01 + MO Center= 9.3D-15, 2.0D-14, -8.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.533027 1 Sb dxy 38 -0.710197 1 Sb dyz + 36 -0.638444 1 Sb dxz 29 -0.494014 1 Sb dxy + 32 0.228859 1 Sb dyz 30 0.205737 1 Sb dxz + 23 0.165803 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 2.225150D-01 + MO Center= -4.4D-15, 5.2D-15, 1.4D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.688160 1 Sb dxz 35 0.548155 1 Sb dxy + 30 -0.544005 1 Sb dxz 38 -0.334360 1 Sb dyz + 24 0.182581 1 Sb dxz 29 -0.176641 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.225150D-01 + MO Center= 7.5D-15, -9.6D-15, 2.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.626648 1 Sb dyz 35 0.781995 1 Sb dxy + 32 -0.524183 1 Sb dyz 29 -0.251996 1 Sb dxy + 26 0.175928 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.225150D-01 + MO Center= 7.7D-15, -4.7D-16, 9.8D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.996705 1 Sb dxx 39 -0.763823 1 Sb dzz + 28 -0.321186 1 Sb dxx 33 0.246140 1 Sb dzz + 37 -0.232882 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 2.225150D-01 + MO Center= 6.3D-17, -1.8D-15, -8.5D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.016441 1 Sb dyy 39 -0.709901 1 Sb dzz + 31 -0.327545 1 Sb dyy 34 -0.306539 1 Sb dxx + 33 0.228764 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 7.499223D-01 + MO Center= -8.2D-16, -2.8D-15, 1.6D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.801647 1 Sb s 34 -2.608673 1 Sb dxx + 37 -2.608673 1 Sb dyy 39 -2.608673 1 Sb dzz + 28 -1.039543 1 Sb dxx 31 -1.039543 1 Sb dyy + 33 -1.039543 1 Sb dzz 5 0.760183 1 Sb s + 4 -0.498799 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.969226D+01 + MO Center= 2.2D-16, -1.7D-17, -1.8D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.900544 1 Sb dzz 22 -0.750436 1 Sb dxx + 23 0.405101 1 Sb dxy 25 -0.150108 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.355471D+00 + MO Center= 4.9D-17, -1.6D-16, 3.7D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.182833 1 Sb s 3 0.695996 1 Sb s + 2 -0.263221 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.887388D+00 + MO Center= -3.2D-16, -1.9D-16, 3.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.163932 1 Sb pz 12 -0.688147 1 Sb pz + 9 -0.201451 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.887388D+00 + MO Center= 2.9D-16, -1.1D-17, 9.2D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.160260 1 Sb py 11 -0.685976 1 Sb py + 8 -0.200816 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.887388D+00 + MO Center= 2.1D-16, -7.7D-17, 2.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.160065 1 Sb px 10 -0.685861 1 Sb px + 7 -0.200782 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.414657D+00 + MO Center= 1.4D-16, -3.1D-17, -5.5D-18, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.929818 1 Sb dyy 28 0.914149 1 Sb dxx + 25 0.341839 1 Sb dyy 22 -0.336079 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.414657D+00 + MO Center= -2.2D-17, 2.0D-16, -4.6D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.057211 1 Sb dzz 28 -0.541654 1 Sb dxx + 31 -0.515556 1 Sb dyy 27 -0.388674 1 Sb dzz + 30 -0.207987 1 Sb dxz 22 0.199135 1 Sb dxx + 25 0.189540 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.414657D+00 + MO Center= 1.3D-17, 3.3D-18, 1.2D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.621169 1 Sb dxz 32 0.838667 1 Sb dyz + 24 -0.596009 1 Sb dxz 26 -0.308329 1 Sb dyz + 29 -0.160564 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.414657D+00 + MO Center= -4.0D-17, 7.1D-17, -1.1D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.640844 1 Sb dyz 30 -0.840971 1 Sb dxz + 26 -0.603242 1 Sb dyz 24 0.309176 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.414657D+00 + MO Center= 5.9D-17, -6.6D-17, -5.1D-18, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.836584 1 Sb dxy 23 -0.675204 1 Sb dxy + 30 0.158832 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-4.249968D-01 + MO Center= 1.1D-15, -3.4D-15, 2.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.648889 1 Sb s 4 0.545194 1 Sb s + 6 0.469569 1 Sb s 3 0.238447 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.030503D-01 + MO Center= 2.5D-14, -5.9D-15, 1.6D-14, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.748357 1 Sb px 13 -0.387264 1 Sb px + 19 -0.342209 1 Sb px 18 0.247296 1 Sb pz + 10 0.174914 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-1.030503D-01 + MO Center= 1.5D-16, -3.5D-15, -7.1D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.788111 1 Sb py 14 -0.407836 1 Sb py + 20 -0.360387 1 Sb py 11 0.184206 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-1.030503D-01 + MO Center= 5.8D-15, 5.3D-16, -4.1D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.748337 1 Sb pz 15 -0.387254 1 Sb pz + 21 -0.342200 1 Sb pz 16 -0.247405 1 Sb px + 12 0.174909 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.372292D-01 + MO Center= -2.4D-13, 3.0D-14, 6.5D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.019222 1 Sb s 5 -1.896384 1 Sb s + 34 -1.244077 1 Sb dxx 37 -1.244077 1 Sb dyy + 39 -1.244077 1 Sb dzz 28 -0.501216 1 Sb dxx + 31 -0.501216 1 Sb dyy 33 -0.501216 1 Sb dzz + 4 -0.429034 1 Sb s 3 -0.346221 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.792961D-01 + MO Center= 3.5D-15, -1.3D-14, 4.2D-15, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.243766 1 Sb py 17 1.190575 1 Sb py + 21 -0.446532 1 Sb pz 18 -0.427436 1 Sb pz + 14 -0.411425 1 Sb py 11 0.178281 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.792961D-01 + MO Center= 3.1D-14, -3.9D-14, -1.1D-13, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.214775 1 Sb pz 18 1.162824 1 Sb pz + 20 0.424833 1 Sb py 17 0.406665 1 Sb py + 15 -0.401835 1 Sb pz 19 -0.303840 1 Sb px + 16 -0.290846 1 Sb px 12 0.174125 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.792961D-01 + MO Center= 2.2D-13, 2.4D-14, 5.0D-14, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.286089 1 Sb px 16 1.231088 1 Sb px + 13 -0.425425 1 Sb px 21 0.270945 1 Sb pz + 18 0.259358 1 Sb pz 10 0.184348 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.962349D-01 + MO Center= -1.3D-15, -4.6D-15, -9.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.768386 1 Sb dxy 29 -0.553382 1 Sb dxy + 36 0.368395 1 Sb dxz 23 0.185164 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 2.962349D-01 + MO Center= -1.1D-14, -5.6D-15, -6.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.378043 1 Sb dxz 38 1.130530 1 Sb dyz + 30 -0.431232 1 Sb dxz 32 -0.353777 1 Sb dyz + 35 -0.292956 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.962349D-01 + MO Center= -8.8D-15, 1.5D-14, -1.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.408829 1 Sb dyz 36 -1.108204 1 Sb dxz + 32 -0.440866 1 Sb dyz 30 0.346791 1 Sb dxz + 35 0.223543 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.962349D-01 + MO Center= -2.5D-14, 9.5D-15, 1.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.996067 1 Sb dxx 37 -0.765602 1 Sb dyy + 28 -0.311700 1 Sb dxx 31 0.239580 1 Sb dyy + 39 -0.230465 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 2.962349D-01 + MO Center= -6.6D-15, -3.0D-15, 3.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.017127 1 Sb dzz 37 -0.708156 1 Sb dyy + 33 -0.318290 1 Sb dzz 34 -0.308971 1 Sb dxx + 31 0.221604 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.899758D-01 + MO Center= 1.2D-15, -8.3D-16, -8.4D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.781382 1 Sb s 34 -2.604460 1 Sb dxx + 37 -2.604460 1 Sb dyy 39 -2.604460 1 Sb dzz + 28 -1.033410 1 Sb dxx 31 -1.033410 1 Sb dyy + 33 -1.033410 1 Sb dzz 5 0.750026 1 Sb s + 4 -0.496586 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 9 7 8 13 + overlap 1.000 1.000 0.969 0.970 0.959 1.000 0.795 0.919 0.715 0.626 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 10 11 14 15 16 17 18 19 20 + overlap 0.840 0.638 0.746 0.764 1.000 0.955 0.931 0.974 0.857 0.599 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 23 23 24 27 26 25 28 29 30 + overlap 0.814 0.641 0.634 1.000 0.945 0.945 0.941 1.000 0.742 0.878 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 34 34 35 36 37 38 39 + overlap 0.800 0.757 0.680 0.733 0.826 0.826 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.06E-4 3.08E-4 3.10E-4 5.17E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:xcrho 42 63 102 0.17 0.18 0.18 0.17 0.18 0.18 1.74E-3 0.0 0.0 0.0 +dft:tabcd 42 63 102 0.23 0.25 0.25 0.24 0.25 0.25 2.47E-3 0.0 0.0 0.0 +dft:ebf 42 63 102 6.00E-2 6.35E-2 6.80E-2 6.11E-2 6.35E-2 6.65E-2 6.52E-4 0.0 0.0 0.0 +dft:excf 42 63 102 4.20E-2 4.50E-2 4.80E-2 4.45E-2 4.72E-2 4.91E-2 4.81E-4 0.0 0.0 0.0 +dft:diag 13 13 13 6.00E-3 6.00E-3 6.00E-3 3.34E-3 3.34E-3 3.34E-3 2.57E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 5.03E-5 5.25E-5 5.63E-5 9.38E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.75E-3 3.00E-3 1.93E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.00E-3 6.00E-3 6.12E-3 6.12E-3 6.13E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 4.00E-3 5.00E-3 6.00E-3 5.66E-3 5.77E-3 5.82E-3 6.39E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 7.25E-3 8.00E-3 7.27E-3 7.27E-3 7.27E-3 7.27E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 1.4s wall: 1.4s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F T T T 0.000000 1.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA Method XC Functional + SOGGA gradient correction 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 185.1 + Time prior to 1st pass: 185.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6311.6569930042 -6.31D+03 1.98D-02 1.55D+00 185.3 + 9.37D-03 1.55D+00 + d= 0,ls=0.0,diis 2 -6311.6767479707 -1.98D-02 8.39D-03 4.51D-03 185.5 + 4.95D-03 2.55D-03 + d= 0,ls=0.0,diis 3 -6311.6788181281 -2.07D-03 2.87D-03 1.90D-03 185.7 + 1.80D-03 1.39D-03 + d= 0,ls=0.0,diis 4 -6311.6798933051 -1.08D-03 1.64D-04 2.76D-06 185.9 + 8.34D-05 1.29D-06 + d= 0,ls=0.0,diis 5 -6311.6798956806 -2.38D-06 6.85D-06 5.79D-09 186.1 + 5.16D-06 2.45D-09 + d= 0,ls=0.0,diis 6 -6311.6798956856 -5.00D-09 8.62D-08 4.60D-13 186.2 + 5.69D-08 1.36D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6311.679895685595 + One electron energy = -8692.150770895660 + Coulomb energy = 2543.028603337986 + Exchange-Corr. energy = -162.557728127920 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000070431 + + Total iterative time = 1.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.925318D+01 + MO Center= 1.6D-16, 2.2D-16, -2.2D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.958903 1 Sb dyz 24 0.702874 1 Sb dxz + 25 0.641280 1 Sb dyy 27 -0.501969 1 Sb dzz + 23 0.420196 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.064457D+00 + MO Center= 2.4D-16, -1.1D-15, 1.2D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.190032 1 Sb s 3 0.698356 1 Sb s + 2 -0.265253 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.657590D+00 + MO Center= -3.8D-16, -5.7D-16, -1.0D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.168636 1 Sb pz 12 -0.693714 1 Sb pz + 9 -0.203450 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.657590D+00 + MO Center= 4.3D-17, 2.5D-16, 5.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.160560 1 Sb py 11 -0.688920 1 Sb py + 8 -0.202045 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.657590D+00 + MO Center= -1.8D-17, -5.5D-16, 4.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.162147 1 Sb px 10 -0.689862 1 Sb px + 7 -0.202321 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.298594D+00 + MO Center= -3.7D-16, -2.0D-16, -1.2D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.795515 1 Sb dyz 26 -0.663586 1 Sb dyz + 29 0.265962 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.298594D+00 + MO Center= 2.5D-16, 2.4D-16, -1.8D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.030603 1 Sb dyy 28 -0.685198 1 Sb dxx + 25 -0.380890 1 Sb dyy 33 -0.345405 1 Sb dzz + 22 0.253235 1 Sb dxx 32 0.230702 1 Sb dyz + + Vector 21 Occ=1.000000D+00 E=-1.298594D+00 + MO Center= 7.6D-16, -1.0D-16, 1.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.519480 1 Sb dxz 29 0.993856 1 Sb dxy + 24 -0.561569 1 Sb dxz 23 -0.367309 1 Sb dxy + 32 -0.226395 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.298594D+00 + MO Center= -5.6D-16, 1.9D-16, 4.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.859034 1 Sb dzz 29 0.716624 1 Sb dxy + 28 -0.701022 1 Sb dxx 30 -0.592643 1 Sb dxz + 27 -0.317482 1 Sb dzz 23 -0.264850 1 Sb dxy + 22 0.259084 1 Sb dxx 24 0.219029 1 Sb dxz + 31 -0.158012 1 Sb dyy + + Vector 23 Occ=1.000000D+00 E=-1.298594D+00 + MO Center= 1.2D-16, 6.8D-17, 6.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.341905 1 Sb dxy 30 -0.830210 1 Sb dxz + 33 -0.509332 1 Sb dzz 23 -0.495941 1 Sb dxy + 28 0.378313 1 Sb dxx 24 0.306829 1 Sb dxz + 32 -0.212372 1 Sb dyz 27 0.188239 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.590685D-01 + MO Center= -1.6D-16, -2.5D-14, 2.0D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.678118 1 Sb s 4 0.524059 1 Sb s + 6 0.383993 1 Sb s 3 0.242238 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.013786D-01 + MO Center= 5.9D-15, 1.2D-14, -1.2D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.664511 1 Sb pz 17 -0.516299 1 Sb py + 15 -0.332231 1 Sb pz 16 -0.297978 1 Sb px + 14 0.258130 1 Sb py 21 -0.183876 1 Sb pz + 12 0.150389 1 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.013786D-01 + MO Center= -2.2D-14, 4.6D-15, 1.2D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.697699 1 Sb px 17 -0.545707 1 Sb py + 13 -0.348823 1 Sb px 14 0.272833 1 Sb py + 19 -0.193059 1 Sb px 10 0.157900 1 Sb px + 20 0.151002 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-2.013786D-01 + MO Center= 4.0D-15, -1.3D-14, 1.9D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.585666 1 Sb pz 17 0.482255 1 Sb py + 16 0.470485 1 Sb px 15 -0.292811 1 Sb pz + 14 -0.241109 1 Sb py 13 -0.235225 1 Sb px + 21 -0.162059 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 7.739685D-02 + MO Center= -3.2D-14, -1.4D-13, -5.6D-14, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.852475 1 Sb s 5 -1.915246 1 Sb s + 34 -1.166717 1 Sb dxx 37 -1.166717 1 Sb dyy + 39 -1.166717 1 Sb dzz 28 -0.465524 1 Sb dxx + 31 -0.465524 1 Sb dyy 33 -0.465524 1 Sb dzz + 4 -0.400329 1 Sb s 3 -0.344760 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.126349D-01 + MO Center= -8.3D-15, 1.6D-14, 6.0D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.342087 1 Sb pz 18 1.189033 1 Sb pz + 15 -0.401317 1 Sb pz 12 0.174184 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.126349D-01 + MO Center= 4.0D-14, 1.3D-13, -6.9D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.293593 1 Sb py 17 1.146069 1 Sb py + 14 -0.386816 1 Sb py 19 0.368233 1 Sb px + 16 0.326239 1 Sb px 11 0.167890 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.126349D-01 + MO Center= 3.2D-15, 4.2D-15, 1.8D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.295448 1 Sb px 16 1.147713 1 Sb px + 13 -0.387371 1 Sb px 20 -0.362511 1 Sb py + 17 -0.321170 1 Sb py 10 0.168131 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 1.887890D-01 + MO Center= 2.5D-15, 1.3D-14, -2.8D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.930632 1 Sb dyy 39 -0.855432 1 Sb dzz + 31 -0.304385 1 Sb dyy 33 0.279789 1 Sb dzz + 38 -0.199520 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 1.887890D-01 + MO Center= -6.8D-15, 8.7D-15, 4.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.001558 1 Sb dxx 39 -0.558464 1 Sb dzz + 36 0.472131 1 Sb dxz 37 -0.443094 1 Sb dyy + 28 -0.327583 1 Sb dxx 33 0.182659 1 Sb dzz + 30 -0.154421 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 1.887890D-01 + MO Center= 9.1D-15, 2.2D-15, 4.4D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.709056 1 Sb dxz 30 -0.558986 1 Sb dxz + 38 0.320133 1 Sb dyz 34 -0.276432 1 Sb dxx + 24 0.188714 1 Sb dxz 39 0.184953 1 Sb dzz + + Vector 35 Occ=0.000000D+00 E= 1.887890D-01 + MO Center= 1.2D-14, -4.0D-15, -5.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.632412 1 Sb dxy 38 -0.740803 1 Sb dyz + 29 -0.533918 1 Sb dxy 32 0.242297 1 Sb dyz + 23 0.180251 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 1.887890D-01 + MO Center= -5.1D-15, 8.7D-16, -1.3D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.599463 1 Sb dyz 35 0.766599 1 Sb dxy + 32 -0.523141 1 Sb dyz 36 -0.297702 1 Sb dxz + 29 -0.250734 1 Sb dxy 26 0.176613 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 6.965772D-01 + MO Center= -1.4D-15, -1.1D-14, 2.0D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.903922 1 Sb s 34 -2.625443 1 Sb dxx + 37 -2.625443 1 Sb dyy 39 -2.625443 1 Sb dzz + 28 -1.010503 1 Sb dxx 31 -1.010503 1 Sb dyy + 33 -1.010503 1 Sb dzz 5 0.670132 1 Sb s + 4 -0.438447 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.925088D+01 + MO Center= 3.9D-16, 2.9D-16, -5.3D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.972014 1 Sb dzz 22 -0.558587 1 Sb dxx + 25 -0.413428 1 Sb dyy 24 0.241470 1 Sb dxz + 23 -0.199456 1 Sb dxy + + Vector 15 Occ=1.000000D+00 E=-5.059309D+00 + MO Center= -5.2D-17, -1.2D-15, 9.4D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.184946 1 Sb s 3 0.697986 1 Sb s + 2 -0.265269 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.651986D+00 + MO Center= -4.8D-19, -1.5D-17, -7.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.043440 1 Sb pz 12 -0.619225 1 Sb pz + 14 -0.525573 1 Sb py 11 0.311900 1 Sb py + 9 -0.181593 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.651986D+00 + MO Center= 2.1D-16, -9.4D-17, 4.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.041835 1 Sb py 11 -0.618273 1 Sb py + 15 0.512412 1 Sb pz 12 -0.304089 1 Sb pz + 8 -0.181313 1 Sb py 13 0.154749 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.651986D+00 + MO Center= -2.5D-16, -3.7D-16, 2.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.158036 1 Sb px 10 -0.687232 1 Sb px + 7 -0.201536 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.287997D+00 + MO Center= 1.4D-16, 8.2D-18, 1.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.673494 1 Sb dxz 24 -0.618279 1 Sb dxz + 31 0.387731 1 Sb dyy 28 -0.345901 1 Sb dxx + 29 0.219927 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.287997D+00 + MO Center= -7.6D-17, 8.4D-16, -2.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.832254 1 Sb dyy 30 0.767678 1 Sb dxz + 28 0.757215 1 Sb dxx 29 -0.498444 1 Sb dxy + 25 0.307479 1 Sb dyy 24 -0.283621 1 Sb dxz + 22 -0.279756 1 Sb dxx 23 0.184152 1 Sb dxy + + Vector 21 Occ=1.000000D+00 E=-1.287997D+00 + MO Center= 2.0D-16, 2.5D-16, -2.7D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.656629 1 Sb dyz 26 -0.612048 1 Sb dyz + 29 0.566373 1 Sb dxy 33 -0.320193 1 Sb dzz + 28 0.226670 1 Sb dxx 23 -0.209249 1 Sb dxy + + Vector 22 Occ=1.000000D+00 E=-1.287997D+00 + MO Center= -1.3D-16, 1.9D-16, -2.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.647119 1 Sb dxy 23 -0.608534 1 Sb dxy + 32 -0.437155 1 Sb dyz 31 -0.389640 1 Sb dyy + 33 0.284752 1 Sb dzz 26 0.161508 1 Sb dyz + + Vector 23 Occ=1.000000D+00 E=-1.287997D+00 + MO Center= -2.3D-16, -2.1D-16, -2.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.969444 1 Sb dzz 32 0.667488 1 Sb dyz + 28 -0.612705 1 Sb dxx 27 -0.358165 1 Sb dzz + 31 -0.356739 1 Sb dyy 29 -0.248668 1 Sb dxy + 26 -0.246606 1 Sb dyz 22 0.226366 1 Sb dxx + + Vector 24 Occ=1.000000D+00 E=-3.882354D-01 + MO Center= 4.0D-15, -2.3D-14, 1.9D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.665491 1 Sb s 4 0.574231 1 Sb s + 6 0.463882 1 Sb s 3 0.247154 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.271337D-01 + MO Center= 5.9D-16, -1.0D-14, -3.4D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.704721 1 Sb pz 17 -0.367500 1 Sb py + 15 -0.355944 1 Sb pz 16 0.314209 1 Sb px + 21 -0.238601 1 Sb pz 14 0.185619 1 Sb py + 12 0.161104 1 Sb pz 13 -0.158702 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-1.271337D-01 + MO Center= -1.9D-16, -6.4D-15, 5.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.728686 1 Sb px 18 -0.413216 1 Sb pz + 13 -0.368048 1 Sb px 19 -0.246715 1 Sb px + 15 0.208709 1 Sb pz 17 -0.169366 1 Sb py + 10 0.166582 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.271337D-01 + MO Center= 5.4D-15, -6.3D-16, 4.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.752778 1 Sb py 14 -0.380217 1 Sb py + 16 0.317340 1 Sb px 20 -0.254872 1 Sb py + 18 0.251071 1 Sb pz 11 0.172090 1 Sb py + 13 -0.160284 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 1.221161D-01 + MO Center= 5.2D-14, -1.9D-13, 1.2D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.927513 1 Sb s 5 -1.888463 1 Sb s + 34 -1.202016 1 Sb dxx 37 -1.202016 1 Sb dyy + 39 -1.202016 1 Sb dzz 28 -0.498417 1 Sb dxx + 31 -0.498417 1 Sb dyy 33 -0.498417 1 Sb dzz + 4 -0.443039 1 Sb s 3 -0.347150 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.575302D-01 + MO Center= 5.4D-14, 2.7D-14, -1.1D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.162013 1 Sb pz 18 1.059863 1 Sb pz + 19 -0.601937 1 Sb px 16 -0.549022 1 Sb px + 15 -0.360727 1 Sb pz 20 -0.286465 1 Sb py + 17 -0.261283 1 Sb py 13 0.186861 1 Sb px + 12 0.156632 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.575302D-01 + MO Center= -1.4D-13, 1.0D-13, -4.9D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.046187 1 Sb px 16 0.954219 1 Sb px + 20 -0.757641 1 Sb py 17 -0.691038 1 Sb py + 21 0.355161 1 Sb pz 13 -0.324771 1 Sb px + 18 0.323939 1 Sb pz 14 0.235196 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.575302D-01 + MO Center= 3.8D-14, 4.1D-14, 3.6D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.067045 1 Sb py 17 0.973242 1 Sb py + 19 0.581231 1 Sb px 21 0.564138 1 Sb pz + 16 0.530136 1 Sb px 18 0.514546 1 Sb pz + 14 -0.331245 1 Sb py 13 -0.180433 1 Sb px + 15 -0.175127 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.691164D-01 + MO Center= -5.1D-15, -2.3D-15, 1.4D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.922199 1 Sb dxx 39 -0.840616 1 Sb dzz + 38 0.323339 1 Sb dyz 28 -0.293716 1 Sb dxx + 33 0.267732 1 Sb dzz 36 -0.153061 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.691164D-01 + MO Center= 1.4D-14, 2.6D-14, -4.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.301659 1 Sb dxy 37 0.657948 1 Sb dyy + 38 -0.441313 1 Sb dyz 39 -0.439175 1 Sb dzz + 29 -0.414572 1 Sb dxy 34 -0.218773 1 Sb dxx + 31 -0.209553 1 Sb dyy 36 -0.161901 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.691164D-01 + MO Center= -9.4D-15, 1.4D-14, 1.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.210914 1 Sb dyz 37 0.676782 1 Sb dyy + 35 -0.606503 1 Sb dxy 34 -0.423823 1 Sb dxx + 32 -0.385671 1 Sb dyz 39 -0.252959 1 Sb dzz + 31 -0.215552 1 Sb dyy 29 0.193168 1 Sb dxy + 36 -0.158417 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 2.691164D-01 + MO Center= -2.9D-15, -1.5D-15, -8.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.626120 1 Sb dxz 38 0.590334 1 Sb dyz + 30 -0.517912 1 Sb dxz 35 0.502373 1 Sb dxy + 32 -0.188019 1 Sb dyz 24 0.174385 1 Sb dxz + 29 -0.160004 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.691164D-01 + MO Center= -1.1D-14, 2.0D-14, 3.6D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.071652 1 Sb dyz 35 0.970011 1 Sb dxy + 36 -0.737256 1 Sb dxz 37 -0.429960 1 Sb dyy + 39 0.351954 1 Sb dzz 32 -0.341316 1 Sb dyz + 29 -0.308944 1 Sb dxy 30 0.234813 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 7.551370D-01 + MO Center= 6.6D-16, 6.8D-17, 2.7D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.832565 1 Sb s 34 -2.605579 1 Sb dxx + 37 -2.605579 1 Sb dyy 39 -2.605579 1 Sb dzz + 28 -0.984276 1 Sb dxx 31 -0.984276 1 Sb dyy + 33 -0.984276 1 Sb dzz 5 0.659547 1 Sb s + 4 -0.406896 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 8 9 9 12 + overlap 1.000 1.000 0.990 0.935 0.933 1.000 0.756 0.737 0.662 0.707 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 10 14 11 15 16 17 18 21 20 + overlap 0.733 0.576 0.685 0.560 1.000 0.866 0.844 0.973 0.939 0.798 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 23 23 24 25 26 27 28 29 31 + overlap 0.800 0.735 0.595 1.000 0.739 0.847 0.864 1.000 0.865 0.854 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 33 32 35 33 36 37 38 39 + overlap 0.919 0.666 0.867 0.899 0.685 0.781 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.04E-4 3.05E-4 3.08E-4 5.13E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:xcrho 42 61 102 0.17 0.18 0.18 0.17 0.18 0.18 1.78E-3 0.0 0.0 0.0 +dft:tabcd 42 61 102 0.23 0.24 0.25 0.24 0.25 0.25 2.47E-3 0.0 0.0 0.0 +dft:ebf 42 61 102 5.50E-2 6.20E-2 6.50E-2 6.08E-2 6.38E-2 6.65E-2 6.52E-4 0.0 0.0 0.0 +dft:excf 42 61 102 4.60E-2 4.80E-2 5.10E-2 4.51E-2 4.77E-2 4.95E-2 4.86E-4 0.0 0.0 0.0 +dft:diag 13 13 13 4.00E-3 4.00E-3 4.00E-3 3.30E-3 3.30E-3 3.30E-3 2.54E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.82E-5 5.16E-5 5.53E-5 9.22E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 1.00E-3 2.50E-3 3.00E-3 1.93E-3 1.93E-3 1.94E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.25E-3 6.00E-3 6.12E-3 6.13E-3 6.13E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.1 1.2 1.2 1.2 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 5.00E-3 6.25E-3 7.00E-3 5.68E-3 5.79E-3 5.84E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 6.50E-3 8.00E-3 7.25E-3 7.27E-3 7.28E-3 7.28E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.4 1.4 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.97D-04s + + + Task times cpu: 1.4s wall: 1.4s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 T T T T T 1.000000 1.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA11 Method XC Functional + SOGGA11 gradient correction 1.000 + SOGGA11 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 186.5 + Time prior to 1st pass: 186.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.3204312494 -6.32D+03 1.78D-02 8.14D-01 186.7 + 8.38D-03 8.17D-01 + d= 0,ls=0.0,diis 2 -6315.3302197198 -9.79D-03 8.96D-03 3.48D-03 186.8 + 2.94D-03 1.82D-03 + d= 0,ls=0.0,diis 3 -6315.3318553125 -1.64D-03 3.15D-03 1.44D-03 187.0 + 1.46D-03 1.30D-03 + d= 0,ls=0.0,diis 4 -6315.3326937522 -8.38D-04 3.36D-04 3.22D-06 187.2 + 1.53D-04 4.12D-06 + d= 0,ls=0.0,diis 5 -6315.3326964642 -2.71D-06 7.75D-05 2.22D-07 187.4 + 4.55D-05 2.72D-07 + d= 0,ls=0.0,diis 6 -6315.3326966399 -1.76D-07 3.48D-06 8.08D-10 187.6 + 1.72D-05 1.43D-08 + d= 0,ls=0.0,diis 7 -6315.3326966467 -6.83D-09 7.48D-07 9.23D-12 187.8 + 2.15D-05 2.41D-09 + d= 0,ls=0.0,diis 8 -6315.3326966497 -2.94D-09 1.66D-06 8.23D-11 188.0 + 1.07D-05 2.56D-10 + d= 0,ls=0.0,diis 9 -6315.3326966502 -5.11D-10 1.68D-07 1.93D-12 188.2 + 6.49D-07 2.19D-12 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.332696650191 + One electron energy = -8691.303216780374 + Coulomb energy = 2542.177235658040 + Exchange-Corr. energy = -166.206715527856 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000090468 + + Total iterative time = 1.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.925994D+01 + MO Center= 1.3D-16, 1.9D-17, -1.9D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.396587 1 Sb dxy 24 0.544317 1 Sb dxz + 25 0.407124 1 Sb dyy 22 -0.375256 1 Sb dxx + 26 0.306847 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.104473D+00 + MO Center= -3.6D-17, -7.5D-17, -1.2D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.168140 1 Sb s 3 0.694268 1 Sb s + 2 -0.264259 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.693166D+00 + MO Center= 8.2D-17, -2.0D-17, -4.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.071607 1 Sb py 11 -0.634157 1 Sb py + 15 -0.475535 1 Sb pz 12 0.281413 1 Sb pz + 8 -0.185516 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.693166D+00 + MO Center= -5.5D-16, -7.5D-17, -5.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.977821 1 Sb px 15 -0.592785 1 Sb pz + 10 -0.578657 1 Sb px 12 0.350799 1 Sb pz + 14 -0.258783 1 Sb py 7 -0.169280 1 Sb px + 11 0.153143 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.693166D+00 + MO Center= 6.3D-16, -2.3D-16, -3.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.892731 1 Sb pz 13 0.646792 1 Sb px + 12 -0.528302 1 Sb pz 14 0.398982 1 Sb py + 10 -0.382760 1 Sb px 11 -0.236110 1 Sb py + 9 -0.154549 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.313900D+00 + MO Center= -2.6D-16, -2.2D-17, 1.3D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.030466 1 Sb dyy 33 -0.596045 1 Sb dzz + 28 -0.434420 1 Sb dxx 25 -0.380505 1 Sb dyy + 32 -0.303457 1 Sb dyz 30 0.281124 1 Sb dxz + 27 0.220093 1 Sb dzz 22 0.160412 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.313900D+00 + MO Center= 2.8D-16, 1.8D-17, 4.1D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.960954 1 Sb dxx 33 -0.860283 1 Sb dzz + 22 -0.354837 1 Sb dxx 27 0.317664 1 Sb dzz + 30 0.166125 1 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.313900D+00 + MO Center= 4.0D-18, 3.6D-16, 8.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.799281 1 Sb dyz 26 -0.664394 1 Sb dyz + 31 0.194557 1 Sb dyy 30 -0.153436 1 Sb dxz + + Vector 22 Occ=1.000000D+00 E=-1.313900D+00 + MO Center= 7.5D-17, 6.1D-17, 6.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.801292 1 Sb dxz 24 -0.665136 1 Sb dxz + 32 0.185622 1 Sb dyz 33 0.166030 1 Sb dzz + + Vector 23 Occ=1.000000D+00 E=-1.313900D+00 + MO Center= -1.1D-16, 6.7D-16, 2.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.832177 1 Sb dxy 23 -0.676541 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-4.479307D-01 + MO Center= 4.1D-15, -2.5D-16, -1.8D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.661393 1 Sb s 4 0.500486 1 Sb s + 6 0.335400 1 Sb s 3 0.235242 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.983989D-01 + MO Center= 9.4D-16, 6.0D-15, -4.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.657006 1 Sb py 16 -0.514158 1 Sb px + 14 -0.329661 1 Sb py 13 0.257986 1 Sb px + 18 0.221458 1 Sb pz 20 -0.213111 1 Sb py + 19 0.166776 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-1.983989D-01 + MO Center= -7.4D-15, -9.2D-15, -5.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.546517 1 Sb py 16 0.515068 1 Sb px + 18 -0.425538 1 Sb pz 14 -0.274222 1 Sb py + 13 -0.258442 1 Sb px 15 0.213519 1 Sb pz + 20 -0.177273 1 Sb py 19 -0.167071 1 Sb px + + Vector 27 Occ=1.000000D+00 E=-1.983989D-01 + MO Center= 9.8D-15, 2.4D-15, 4.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.717588 1 Sb pz 16 0.464118 1 Sb px + 15 -0.360059 1 Sb pz 13 -0.232877 1 Sb px + 21 -0.232762 1 Sb pz 12 0.162407 1 Sb pz + 19 -0.150545 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 5.644114D-02 + MO Center= 1.7D-14, -3.8D-14, -1.5D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.405905 1 Sb s 5 -1.794935 1 Sb s + 34 -1.425003 1 Sb dxx 37 -1.425003 1 Sb dyy + 39 -1.425003 1 Sb dzz 28 -0.622998 1 Sb dxx + 31 -0.622998 1 Sb dyy 33 -0.622998 1 Sb dzz + 4 -0.559896 1 Sb s 3 -0.352109 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 9.353101D-02 + MO Center= -7.9D-15, 8.5D-14, 1.6D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.289216 1 Sb py 17 1.168361 1 Sb py + 14 -0.395402 1 Sb py 21 0.348579 1 Sb pz + 18 0.315902 1 Sb pz 11 0.171070 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 9.353101D-02 + MO Center= 1.4D-14, -3.3D-14, 1.3D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.294479 1 Sb pz 18 1.173131 1 Sb pz + 15 -0.397017 1 Sb pz 20 -0.341142 1 Sb py + 17 -0.309162 1 Sb py 12 0.171769 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 9.353101D-02 + MO Center= -2.0D-14, -2.1D-15, 1.9D-15, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.332530 1 Sb px 16 1.207615 1 Sb px + 13 -0.408687 1 Sb px 10 0.176818 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 1.872340D-01 + MO Center= -5.6D-15, -6.5D-15, 1.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.043920 1 Sb dxz 34 -0.772493 1 Sb dxx + 37 0.650044 1 Sb dyy 30 -0.335886 1 Sb dxz + 35 -0.263631 1 Sb dxy 28 0.248553 1 Sb dxx + 31 -0.209155 1 Sb dyy 38 0.185332 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 1.872340D-01 + MO Center= 1.8D-15, -2.3D-15, 1.3D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.984608 1 Sb dzz 37 -0.740766 1 Sb dyy + 36 0.322842 1 Sb dxz 33 -0.316803 1 Sb dzz + 34 -0.243842 1 Sb dxx 31 0.238345 1 Sb dyy + + Vector 34 Occ=0.000000D+00 E= 1.872340D-01 + MO Center= 2.2D-15, -4.4D-15, 1.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.641011 1 Sb dyz 32 -0.528004 1 Sb dyz + 35 0.481472 1 Sb dxy 36 0.382569 1 Sb dxz + 34 0.252248 1 Sb dxx 26 0.177857 1 Sb dyz + 29 -0.154916 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 1.872340D-01 + MO Center= -4.7D-15, 1.4D-15, 3.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.384721 1 Sb dxz 38 -0.623296 1 Sb dyz + 34 0.558191 1 Sb dxx 30 -0.445541 1 Sb dxz + 39 -0.281218 1 Sb dzz 37 -0.276973 1 Sb dyy + 32 0.200549 1 Sb dyz 28 -0.179601 1 Sb dxx + 24 0.150080 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 1.872340D-01 + MO Center= -3.2D-15, -8.2D-16, 7.4D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.714455 1 Sb dxy 29 -0.551635 1 Sb dxy + 38 -0.379187 1 Sb dyz 34 -0.236628 1 Sb dxx + 23 0.185817 1 Sb dxy 37 0.159206 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 6.763906D-01 + MO Center= 1.2D-15, -1.0D-15, -2.0D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.459869 1 Sb s 34 -2.516458 1 Sb dxx + 37 -2.516458 1 Sb dyy 39 -2.516458 1 Sb dzz + 28 -0.987174 1 Sb dxx 31 -0.987174 1 Sb dyy + 33 -0.987174 1 Sb dzz 5 0.872223 1 Sb s + 4 -0.433367 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.925772D+01 + MO Center= -2.8D-16, 3.8D-17, -5.8D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.911536 1 Sb dyy 22 -0.597719 1 Sb dxx + 24 -0.570829 1 Sb dxz 27 -0.313817 1 Sb dzz + 23 -0.176373 1 Sb dxy 26 0.160910 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.096935D+00 + MO Center= 1.4D-16, 2.7D-18, -1.6D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.170999 1 Sb s 3 0.694619 1 Sb s + 2 -0.264434 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.684718D+00 + MO Center= 6.4D-16, -4.9D-16, 2.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.891022 1 Sb py 15 0.586679 1 Sb pz + 11 -0.527193 1 Sb py 13 0.487823 1 Sb px + 12 -0.347122 1 Sb pz 10 -0.288631 1 Sb px + 8 -0.154217 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.684718D+00 + MO Center= -2.0D-16, -7.0D-16, 6.8D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.010332 1 Sb pz 12 -0.597785 1 Sb pz + 14 -0.570305 1 Sb py 11 0.337434 1 Sb py + 9 -0.174867 1 Sb pz 13 -0.173394 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.684718D+00 + MO Center= 5.9D-17, 7.8D-17, -5.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.052638 1 Sb px 10 -0.622817 1 Sb px + 14 -0.506868 1 Sb py 11 0.299900 1 Sb py + 7 -0.182190 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.301947D+00 + MO Center= 1.8D-16, 1.4D-16, 4.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.859335 1 Sb dxy 33 -0.820689 1 Sb dzz + 28 0.679781 1 Sb dxx 30 0.571454 1 Sb dxz + 23 -0.317245 1 Sb dxy 27 0.302978 1 Sb dzz + 22 -0.250959 1 Sb dxx 24 -0.210967 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.301947D+00 + MO Center= 2.2D-16, -5.6D-17, 1.0D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.236719 1 Sb dxy 30 0.679355 1 Sb dxz + 32 0.593946 1 Sb dyz 28 -0.517818 1 Sb dxx + 33 0.507697 1 Sb dzz 23 -0.456566 1 Sb dxy + 24 -0.250801 1 Sb dxz 26 -0.219270 1 Sb dyz + 22 0.191166 1 Sb dxx 27 -0.187429 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.301947D+00 + MO Center= -2.9D-16, 5.6D-16, -2.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.007358 1 Sb dyy 28 -0.586420 1 Sb dxx + 29 -0.432246 1 Sb dxy 33 -0.420938 1 Sb dzz + 25 -0.371892 1 Sb dyy 30 0.279525 1 Sb dxz + 32 0.243088 1 Sb dyz 22 0.216492 1 Sb dxx + 23 0.159574 1 Sb dxy 27 0.155400 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.301947D+00 + MO Center= -3.5D-16, 7.1D-17, -2.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.528045 1 Sb dxz 29 -0.898029 1 Sb dxy + 24 -0.564117 1 Sb dxz 23 0.331530 1 Sb dxy + 31 -0.280658 1 Sb dyy + + Vector 23 Occ=1.000000D+00 E=-1.301947D+00 + MO Center= -1.2D-16, -4.6D-17, 3.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.716409 1 Sb dyz 26 -0.633656 1 Sb dyz + 30 -0.441156 1 Sb dxz 29 -0.366789 1 Sb dxy + 28 0.195614 1 Sb dxx 24 0.162864 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-3.940588D-01 + MO Center= 4.9D-15, 7.5D-15, -7.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.613369 1 Sb s 4 0.596041 1 Sb s + 6 0.438661 1 Sb s 3 0.241409 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.422024D-01 + MO Center= 3.3D-15, 4.0D-15, -1.4D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.797631 1 Sb py 14 -0.400936 1 Sb py + 16 -0.279160 1 Sb px 20 -0.274294 1 Sb py + 11 0.180754 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-1.422024D-01 + MO Center= -1.2D-14, -5.3D-15, 5.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.803852 1 Sb px 13 -0.404063 1 Sb px + 17 0.280767 1 Sb py 19 -0.276433 1 Sb px + 10 0.182164 1 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.422024D-01 + MO Center= 3.6D-16, -2.5D-16, 8.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.845060 1 Sb pz 15 -0.424777 1 Sb pz + 21 -0.290604 1 Sb pz 12 0.191502 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.531314D-01 + MO Center= 9.1D-13, 3.3D-12, -9.6D-13, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.993532 1 Sb s 5 -2.092670 1 Sb s + 34 -0.784126 1 Sb dxx 37 -0.784126 1 Sb dyy + 39 -0.784126 1 Sb dzz 3 -0.330070 1 Sb s + 28 -0.215528 1 Sb dxx 31 -0.215528 1 Sb dyy + 33 -0.215528 1 Sb dzz + + Vector 29 Occ=0.000000D+00 E= 1.560013D-01 + MO Center= -8.6D-14, -2.7D-12, -8.6D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.275085 1 Sb py 17 1.165731 1 Sb py + 21 0.406702 1 Sb pz 14 -0.395104 1 Sb py + 18 0.371823 1 Sb pz 11 0.170894 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.560013D-01 + MO Center= -1.3D-12, -4.3D-13, 1.4D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.983864 1 Sb pz 18 0.899486 1 Sb pz + 19 -0.861049 1 Sb px 16 -0.787204 1 Sb px + 15 -0.304865 1 Sb pz 20 -0.288541 1 Sb py + 13 0.266809 1 Sb px 17 -0.263795 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.560013D-01 + MO Center= 4.6D-13, -1.6D-13, 3.2D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.024619 1 Sb px 16 0.936746 1 Sb px + 21 0.811944 1 Sb pz 18 0.742311 1 Sb pz + 13 -0.317493 1 Sb px 20 -0.289053 1 Sb py + 17 -0.264264 1 Sb py 15 -0.251593 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.443864D-01 + MO Center= -3.1D-15, -1.1D-15, -6.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.225102 1 Sb dxz 35 1.211520 1 Sb dxy + 38 0.414353 1 Sb dyz 30 0.388238 1 Sb dxz + 29 -0.383934 1 Sb dxy 37 0.201793 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 2.443864D-01 + MO Center= -3.4D-15, 1.2D-14, 3.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.014497 1 Sb dxx 37 -0.675524 1 Sb dyy + 39 -0.338973 1 Sb dzz 28 -0.321497 1 Sb dxx + 35 0.225318 1 Sb dxy 31 0.214076 1 Sb dyy + + Vector 34 Occ=0.000000D+00 E= 2.443864D-01 + MO Center= -5.8D-15, -4.9D-15, 3.7D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.973153 1 Sb dzz 37 -0.753324 1 Sb dyy + 35 0.359625 1 Sb dxy 33 -0.308395 1 Sb dzz + 31 0.238731 1 Sb dyy 34 -0.219830 1 Sb dxx + + Vector 35 Occ=0.000000D+00 E= 2.443864D-01 + MO Center= 2.0D-14, 7.4D-15, 4.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.300436 1 Sb dxz 35 1.231565 1 Sb dxy + 30 -0.412112 1 Sb dxz 29 -0.390287 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.443864D-01 + MO Center= -7.2D-16, 2.2D-14, 2.4D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.755504 1 Sb dyz 32 -0.556325 1 Sb dyz + 35 -0.313150 1 Sb dxy 36 0.239225 1 Sb dxz + 26 0.187107 1 Sb dyz + + Vector 37 Occ=0.000000D+00 E= 8.285887D-01 + MO Center= -2.2D-14, -5.6D-14, 3.2D-15, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.500477 1 Sb s 34 -2.772530 1 Sb dxx + 37 -2.772530 1 Sb dyy 39 -2.772530 1 Sb dzz + 28 -1.118982 1 Sb dxx 31 -1.118982 1 Sb dyy + 33 -1.118982 1 Sb dzz 4 -0.590757 1 Sb s + 5 0.469505 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 4 6 7 9 8 14 + overlap 1.000 1.000 0.715 0.779 0.619 1.000 0.605 0.813 0.761 0.682 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 10 11 12 15 17 18 16 21 19 + overlap 0.551 0.731 0.871 0.901 1.000 0.793 0.889 0.869 0.905 0.811 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 23 22 20 24 25 26 27 28 29 30 + overlap 0.914 0.883 0.699 1.000 0.940 0.770 0.828 0.976 0.991 0.721 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 33 34 36 32 32 37 38 39 + overlap 0.712 0.827 0.957 0.870 0.593 0.642 0.976 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 9 9 9 2.00E-3 2.00E-3 2.00E-3 4.69E-4 4.72E-4 4.74E-4 5.27E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 9 9 9 1.7 1.7 1.7 1.7 1.7 1.7 0.19 0.0 0.0 0.0 +dft:xcrho 72 94 135 0.27 0.27 0.27 0.26 0.27 0.27 2.03E-3 0.0 0.0 0.0 +dft:tabcd 72 94 135 0.35 0.37 0.38 0.36 0.37 0.38 2.83E-3 0.0 0.0 0.0 +dft:ebf 72 94 135 9.10E-2 9.77E-2 0.11 8.99E-2 9.56E-2 0.10 7.52E-4 0.0 0.0 0.0 +dft:excf 72 94 135 4.50E-2 4.87E-2 5.20E-2 4.52E-2 4.80E-2 5.03E-2 3.73E-4 0.0 0.0 0.0 +dft:diag 19 19 19 3.00E-3 3.50E-3 4.00E-3 4.84E-3 4.84E-3 4.85E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 9 9 9 0.0 0.0 0.0 7.32E-5 7.61E-5 8.08E-5 8.98E-6 0.0 0.0 0.0 +dft:bld12 18 18 18 0.0 5.00E-4 1.00E-3 2.88E-3 2.88E-3 2.89E-3 1.60E-4 0.0 0.0 0.0 +dft:diis 9 9 9 7.00E-3 7.25E-3 8.00E-3 9.44E-3 9.45E-3 9.45E-3 1.05E-3 0.0 0.0 0.0 +dft:fockb 9 9 9 1.7 1.7 1.7 1.7 1.7 1.7 0.19 0.0 0.0 0.0 +dft:dgemm 136 136 136 6.00E-3 7.75E-3 9.00E-3 8.49E-3 8.64E-3 8.70E-3 6.40E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.75E-3 8.00E-3 7.25E-3 7.27E-3 7.28E-3 7.28E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.9 1.9 1.9 1.9 1.9 1.9 1.9 0.0 0.0 0.0 +dft:total 1 1 1 1.9 1.9 1.9 1.9 1.9 1.9 1.9 0.0 0.0 0.0 + + The average no. of pstat calls per process was 5.98D+02 + with a timing overhead of 2.99D-04s + + + Task times cpu: 1.9s wall: 2.0s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.401500 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 F F F F F 0.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 T T T T T 1.000000 1.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA11-X Method XC Functional + Hartree-Fock (Exact) Exchange 0.402 + SOGGA11-X gradient correction 1.000 + SOGGA11-X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 188.4 + Time prior to 1st pass: 188.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.1361999496 -6.32D+03 1.48D-02 3.90D-01 188.6 + 7.04D-03 3.81D-01 + d= 0,ls=0.0,diis 2 -6315.1523093889 -1.61D-02 2.60D-03 1.74D-03 188.8 + 2.77D-03 1.61D-03 + d= 0,ls=0.0,diis 3 -6315.1532238015 -9.14D-04 9.55D-04 2.30D-04 189.0 + 6.72D-04 2.29D-04 + d= 0,ls=0.0,diis 4 -6315.1533370114 -1.13D-04 1.17D-04 7.56D-07 189.2 + 2.76D-04 1.50D-06 + d= 0,ls=0.0,diis 5 -6315.1533392462 -2.23D-06 1.47D-05 1.17D-08 189.4 + 5.19D-05 4.68D-08 + d= 0,ls=0.0,diis 6 -6315.1533392984 -5.21D-08 6.24D-07 8.28D-11 189.5 + 1.53D-06 2.29D-11 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6315.153339298359 + One electron energy = -8692.587838572161 + Coulomb energy = 2543.504492684660 + Exchange-Corr. energy = -166.069993410859 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000065905 + + Total iterative time = 1.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.991821D+01 + MO Center= -1.3D-16, 1.2D-17, 5.1D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.959787 1 Sb dzz 22 -0.692246 1 Sb dxx + 25 -0.267542 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.504311D+00 + MO Center= 2.2D-16, 1.1D-16, 2.0D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.192913 1 Sb s 3 0.699193 1 Sb s + 2 -0.263186 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.012835D+00 + MO Center= -1.7D-16, -7.7D-17, -8.7D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.119745 1 Sb pz 12 -0.662572 1 Sb pz + 13 0.331490 1 Sb px 10 -0.196148 1 Sb px + 9 -0.193994 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.012835D+00 + MO Center= -3.8D-17, -7.1D-16, -1.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.913506 1 Sb py 13 0.718153 1 Sb px + 11 -0.540536 1 Sb py 10 -0.424943 1 Sb px + 8 -0.158263 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.012835D+00 + MO Center= 4.2D-16, -8.1D-17, -9.2D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.863270 1 Sb px 14 -0.727477 1 Sb py + 10 -0.510811 1 Sb px 11 0.430460 1 Sb py + 15 -0.310494 1 Sb pz 12 0.183724 1 Sb pz + + Vector 19 Occ=1.000000D+00 E=-1.487355D+00 + MO Center= -2.0D-15, 3.5D-15, 1.7D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.934121 1 Sb dyy 29 -0.779669 1 Sb dxy + 33 -0.483750 1 Sb dzz 28 -0.450370 1 Sb dxx + 25 -0.343729 1 Sb dyy 32 -0.314650 1 Sb dyz + 23 0.286895 1 Sb dxy 30 0.240179 1 Sb dxz + 27 0.178006 1 Sb dzz 22 0.165723 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.487355D+00 + MO Center= -1.1D-15, -1.6D-16, -6.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.559880 1 Sb dxy 23 -0.573989 1 Sb dxy + 28 -0.474682 1 Sb dxx 31 0.468567 1 Sb dyy + 30 -0.232504 1 Sb dxz 22 0.174669 1 Sb dxx + 25 -0.172419 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.487355D+00 + MO Center= 7.9D-17, 1.4D-15, -2.7D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.490899 1 Sb dyz 26 -0.548607 1 Sb dyz + 28 -0.500603 1 Sb dxx 29 -0.464522 1 Sb dxy + 33 0.429601 1 Sb dzz 30 -0.253907 1 Sb dxz + 22 0.184207 1 Sb dxx 23 0.170930 1 Sb dxy + 27 -0.158080 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.487355D+00 + MO Center= -3.7D-16, -1.6D-16, -4.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.783313 1 Sb dxz 24 -0.656206 1 Sb dxz + 32 0.353897 1 Sb dyz 29 0.264196 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.487355D+00 + MO Center= -3.0D-16, 4.4D-16, -1.4D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.964409 1 Sb dyz 33 -0.840677 1 Sb dzz + 28 0.670026 1 Sb dxx 26 -0.354874 1 Sb dyz + 27 0.309344 1 Sb dzz 22 -0.246550 1 Sb dxx + 29 0.238212 1 Sb dxy 31 0.170651 1 Sb dyy + 30 -0.164355 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-5.653166D-01 + MO Center= 1.2D-15, -1.0D-15, 3.0D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.676697 1 Sb s 4 0.487989 1 Sb s + 6 0.428386 1 Sb s 3 0.235546 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.612836D-01 + MO Center= -2.9D-15, -1.5D-14, 6.2D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.881914 1 Sb py 14 -0.439195 1 Sb py + 20 -0.234181 1 Sb py 11 0.198001 1 Sb py + 16 -0.162832 1 Sb px + + Vector 26 Occ=1.000000D+00 E=-2.612836D-01 + MO Center= -1.2D-15, -4.8D-15, 1.0D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.882507 1 Sb px 13 -0.439490 1 Sb px + 19 -0.234339 1 Sb px 10 0.198134 1 Sb px + 17 0.156193 1 Sb py + + Vector 27 Occ=1.000000D+00 E=-2.612836D-01 + MO Center= 7.5D-15, -1.2D-14, -6.7D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.893182 1 Sb pz 15 -0.444807 1 Sb pz + 21 -0.237174 1 Sb pz 12 0.200531 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.161682D-01 + MO Center= 1.9D-14, -1.2D-13, 7.0D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.995611 1 Sb s 5 -1.907022 1 Sb s + 34 -1.231915 1 Sb dxx 37 -1.231915 1 Sb dyy + 39 -1.231915 1 Sb dzz 28 -0.486400 1 Sb dxx + 31 -0.486400 1 Sb dyy 33 -0.486400 1 Sb dzz + 4 -0.406386 1 Sb s 3 -0.344638 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.498333D-01 + MO Center= -5.7D-15, 8.3D-14, 2.9D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.290398 1 Sb py 17 1.136878 1 Sb py + 21 0.389190 1 Sb pz 14 -0.382164 1 Sb py + 18 0.342887 1 Sb pz 11 0.165150 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.498333D-01 + MO Center= 1.3D-14, 2.6D-14, -8.5D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.282655 1 Sb pz 18 1.130056 1 Sb pz + 20 -0.394469 1 Sb py 15 -0.379871 1 Sb pz + 17 -0.347539 1 Sb py 12 0.164160 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.498333D-01 + MO Center= -2.1D-14, -4.7D-15, -4.7D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.340186 1 Sb px 16 1.180742 1 Sb px + 13 -0.396909 1 Sb px 10 0.171523 1 Sb px + 21 0.156951 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.509593D-01 + MO Center= 4.5D-15, 7.5D-15, -2.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.646898 1 Sb dxy 38 -0.543584 1 Sb dyz + 29 -0.531826 1 Sb dxy 36 -0.504301 1 Sb dxz + 23 0.178608 1 Sb dxy 32 0.175537 1 Sb dyz + 30 0.162852 1 Sb dxz + + Vector 33 Occ=0.000000D+00 E= 2.509593D-01 + MO Center= -3.4D-15, 1.3D-16, 2.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.445129 1 Sb dxz 38 0.816520 1 Sb dyz + 35 0.712023 1 Sb dxy 30 -0.466670 1 Sb dxz + 32 -0.263675 1 Sb dyz 29 -0.229931 1 Sb dxy + 24 0.156726 1 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.509593D-01 + MO Center= -4.1D-15, 5.7D-15, -3.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.516539 1 Sb dyz 36 -0.958833 1 Sb dxz + 32 -0.489730 1 Sb dyz 30 0.309632 1 Sb dxz + 35 0.206951 1 Sb dxy 26 0.164470 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.509593D-01 + MO Center= -1.6D-16, 1.2D-14, 4.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.922123 1 Sb dyy 39 -0.882709 1 Sb dzz + 31 -0.297777 1 Sb dyy 33 0.285050 1 Sb dzz + + Vector 36 Occ=0.000000D+00 E= 2.509593D-01 + MO Center= -3.3D-15, 2.7D-14, -1.3D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.042020 1 Sb dxx 39 -0.555143 1 Sb dzz + 37 -0.486876 1 Sb dyy 28 -0.336495 1 Sb dxx + 33 0.179270 1 Sb dzz 31 0.157225 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.733664D-01 + MO Center= -3.7D-16, -5.4D-15, -9.3D-17, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.822571 1 Sb s 34 -2.621398 1 Sb dxx + 37 -2.621398 1 Sb dyy 39 -2.621398 1 Sb dzz + 28 -1.071495 1 Sb dxx 31 -1.071495 1 Sb dyy + 33 -1.071495 1 Sb dzz 5 0.780800 1 Sb s + 4 -0.556633 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.991531D+01 + MO Center= -1.5D-16, -2.5D-17, 7.6D-17, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.832576 1 Sb dyy 24 0.704478 1 Sb dxz + 22 -0.694505 1 Sb dxx 26 -0.233138 1 Sb dyz + + Vector 15 Occ=1.000000D+00 E=-5.494239D+00 + MO Center= 3.3D-16, 1.1D-16, 2.6D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.185485 1 Sb s 3 0.698618 1 Sb s + 2 -0.263108 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.001198D+00 + MO Center= -4.2D-17, 1.9D-16, 7.5D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.146635 1 Sb pz 12 -0.678416 1 Sb pz + 13 0.233385 1 Sb px 9 -0.198633 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.001198D+00 + MO Center= 1.7D-16, -1.1D-16, 1.5D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.021014 1 Sb py 11 -0.604091 1 Sb py + 13 -0.570458 1 Sb px 10 0.337516 1 Sb px + 8 -0.176871 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-4.001198D+00 + MO Center= -2.3D-16, 8.1D-17, -1.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.996212 1 Sb px 10 -0.589417 1 Sb px + 14 0.571639 1 Sb py 11 -0.338215 1 Sb py + 15 -0.230478 1 Sb pz 7 -0.172575 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.473912D+00 + MO Center= 6.6D-16, -3.3D-17, 8.6D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.007926 1 Sb dxx 33 -0.522080 1 Sb dzz + 31 -0.485846 1 Sb dyy 30 -0.451732 1 Sb dxz + 29 -0.389805 1 Sb dxy 22 -0.370750 1 Sb dxx + 27 0.192039 1 Sb dzz 25 0.178711 1 Sb dyy + 24 0.166162 1 Sb dxz + + Vector 20 Occ=1.000000D+00 E=-1.473912D+00 + MO Center= -3.5D-17, -3.9D-18, 1.1D-18, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.070367 1 Sb dxz 31 -0.805463 1 Sb dyy + 33 0.583001 1 Sb dzz 24 -0.393717 1 Sb dxz + 29 0.356983 1 Sb dxy 25 0.296277 1 Sb dyy + 32 0.235897 1 Sb dyz 28 0.222462 1 Sb dxx + 27 -0.214448 1 Sb dzz + + Vector 21 Occ=1.000000D+00 E=-1.473912D+00 + MO Center= 7.3D-17, 5.0D-17, 2.6D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.331569 1 Sb dxz 33 -0.700384 1 Sb dzz + 31 0.498160 1 Sb dyy 24 -0.489796 1 Sb dxz + 27 0.257625 1 Sb dzz 32 0.232005 1 Sb dyz + 28 0.202224 1 Sb dxx 25 -0.183240 1 Sb dyy + + Vector 22 Occ=1.000000D+00 E=-1.473912D+00 + MO Center= -1.6D-16, -1.4D-16, -7.9D-19, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.762049 1 Sb dxy 23 -0.648142 1 Sb dxy + 30 -0.428637 1 Sb dxz 33 -0.178554 1 Sb dzz + 28 0.160772 1 Sb dxx 24 0.157667 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.473912D+00 + MO Center= -2.8D-17, 1.7D-16, -2.0D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.815258 1 Sb dyz 26 -0.667714 1 Sb dyz + 30 -0.313876 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-4.502403D-01 + MO Center= 3.1D-17, 1.7D-15, 2.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.598619 1 Sb s 4 0.562049 1 Sb s + 6 0.486774 1 Sb s 3 0.234437 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.005297D-01 + MO Center= -5.1D-16, -2.6D-15, 1.0D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.536283 1 Sb py 16 0.368924 1 Sb px + 20 -0.369739 1 Sb py 14 -0.292454 1 Sb py + 19 -0.254354 1 Sb px 13 -0.201187 1 Sb px + 18 0.197864 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.005297D-01 + MO Center= 1.9D-15, -2.5D-15, 2.5D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.553648 1 Sb px 17 -0.393821 1 Sb py + 19 -0.381712 1 Sb px 13 -0.301924 1 Sb px + 20 0.271519 1 Sb py 14 0.214765 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-1.005297D-01 + MO Center= -8.5D-16, -2.1D-15, -9.9D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.649978 1 Sb pz 21 -0.448126 1 Sb pz + 15 -0.354456 1 Sb pz 12 0.160881 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.388146D-01 + MO Center= 4.0D-14, 8.2D-14, 3.6D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.073056 1 Sb s 5 -1.891775 1 Sb s + 34 -1.273172 1 Sb dxx 37 -1.273172 1 Sb dyy + 39 -1.273172 1 Sb dzz 28 -0.521169 1 Sb dxx + 31 -0.521169 1 Sb dyy 33 -0.521169 1 Sb dzz + 4 -0.460559 1 Sb s 3 -0.351804 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.627450D-01 + MO Center= -3.6D-14, -2.1D-13, -2.0D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.977894 1 Sb py 20 0.949089 1 Sb py + 18 0.884247 1 Sb pz 21 0.858200 1 Sb pz + 14 -0.346818 1 Sb py 15 -0.313605 1 Sb pz + 11 0.150868 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.627450D-01 + MO Center= -1.8D-14, 1.4D-13, -1.5D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.970972 1 Sb pz 21 -0.942371 1 Sb pz + 17 0.896339 1 Sb py 20 0.869936 1 Sb py + 15 0.344363 1 Sb pz 14 -0.317894 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.627450D-01 + MO Center= 1.3D-14, -8.0D-16, -2.4D-15, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.312936 1 Sb px 19 1.274261 1 Sb px + 13 -0.465643 1 Sb px 10 0.202558 1 Sb px + 18 -0.189475 1 Sb pz 21 -0.183894 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.998633D-01 + MO Center= 3.1D-17, 1.8D-15, 1.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.219576 1 Sb dxz 35 1.193055 1 Sb dxy + 38 -0.593526 1 Sb dyz 30 -0.381048 1 Sb dxz + 29 -0.372762 1 Sb dxy 32 0.185443 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 2.998633D-01 + MO Center= 8.8D-16, 3.0D-15, -3.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.279142 1 Sb dxz 38 0.974678 1 Sb dyz + 35 -0.822689 1 Sb dxy 30 -0.399659 1 Sb dxz + 32 -0.304532 1 Sb dyz 29 0.257044 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.998633D-01 + MO Center= -1.9D-15, 5.8D-16, -2.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.400267 1 Sb dyz 35 1.078342 1 Sb dxy + 32 -0.437504 1 Sb dyz 36 -0.373429 1 Sb dxz + 29 -0.336921 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.998633D-01 + MO Center= 6.5D-16, -1.5D-15, 2.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.032354 1 Sb dzz 37 -0.644387 1 Sb dyy + 34 -0.387967 1 Sb dxx 33 -0.322552 1 Sb dzz + 31 0.201335 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 2.998633D-01 + MO Center= -2.1D-16, -2.4D-15, -3.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.968067 1 Sb dxx 37 -0.820023 1 Sb dyy + 28 -0.302466 1 Sb dxx 31 0.256211 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.681578D-01 + MO Center= -9.4D-16, -3.0D-15, -1.3D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.790004 1 Sb s 34 -2.624027 1 Sb dxx + 37 -2.624027 1 Sb dyy 39 -2.624027 1 Sb dzz + 28 -1.116653 1 Sb dxx 31 -1.116653 1 Sb dyy + 33 -1.116653 1 Sb dzz 5 0.849387 1 Sb s + 4 -0.640244 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 9 8 11 + overlap 1.000 1.000 0.988 0.961 0.967 1.000 0.768 0.766 0.989 0.814 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 10 14 12 15 16 18 17 20 22 + overlap 0.667 0.632 0.871 0.915 1.000 0.989 0.926 0.916 0.697 0.798 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 23 21 19 24 26 26 27 28 29 30 + overlap 0.847 0.701 0.603 1.000 0.700 0.692 0.969 1.000 0.878 0.870 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 33 32 34 35 36 37 38 39 + overlap 0.951 0.775 0.652 0.829 0.913 0.913 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7510 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.06E-4 3.07E-4 3.09E-4 5.15E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:xcrho 48 63 102 0.18 0.18 0.19 0.18 0.18 0.18 1.79E-3 0.0 0.0 0.0 +dft:tabcd 48 62 102 0.24 0.24 0.25 0.24 0.25 0.25 2.46E-3 0.0 0.0 0.0 +dft:ebf 48 63 102 6.10E-2 6.50E-2 7.10E-2 6.06E-2 6.42E-2 6.73E-2 6.60E-4 0.0 0.0 0.0 +dft:excf 48 62 102 3.10E-2 3.22E-2 3.40E-2 2.99E-2 3.19E-2 3.33E-2 3.26E-4 0.0 0.0 0.0 +dft:diag 13 13 13 1.00E-3 1.00E-3 1.00E-3 3.30E-3 3.30E-3 3.30E-3 2.54E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.70E-5 5.02E-5 5.20E-5 8.66E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 4.00E-3 4.00E-3 4.00E-3 1.94E-3 1.94E-3 1.94E-3 1.62E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 6.14E-3 6.14E-3 6.15E-3 1.03E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.1 1.1 1.1 1.1 1.1 1.1 0.19 0.0 0.0 0.0 +dft:dgemm 91 91 91 6.00E-3 7.00E-3 8.00E-3 5.68E-3 5.79E-3 5.83E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 4.00E-3 5.00E-3 7.00E-3 7.18E-3 7.20E-3 7.20E-3 7.20E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +dft:total 1 1 1 1.3 1.3 1.4 1.4 1.4 1.4 1.4 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.00D+02 + with a timing overhead of 1.60D-04s + + + Task times cpu: 1.4s wall: 1.4s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F F F F 0.000000 0.000000 + 2 F F T F F 0.000000 1.079966 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F F F F F 0.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F T F T T 1.000000 1.000000 + 47 F F F T F 0.000000 0.358830 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SSB-D Method XC Functional + Slater Exchange Functional 1.080 local + SSB-1 Exchange Functional 1.000 non-local + KT1 gradient correction 0.359 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + simplified PBE Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 189.8 + Time prior to 1st pass: 189.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6323.5611142008 -6.32D+03 2.14D-02 1.53D-01 190.0 + 1.11D-02 1.55D-01 + d= 0,ls=0.0,diis 2 -6323.5748578988 -1.37D-02 9.30D-03 7.82D-03 190.2 + 6.09D-03 5.50D-03 + d= 0,ls=0.0,diis 3 -6323.5786075491 -3.75D-03 2.76D-03 1.63D-03 190.3 + 1.77D-03 1.27D-03 + d= 0,ls=0.0,diis 4 -6323.5795143491 -9.07D-04 5.17D-05 2.28D-07 190.5 + 1.88D-05 1.43D-07 + d= 0,ls=0.0,diis 5 -6323.5795145464 -1.97D-07 4.58D-06 3.22D-09 190.7 + 4.40D-06 1.71D-09 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + + + Total DFT energy = -6323.579514546439 + One electron energy = -8694.251641969699 + Coulomb energy = 2545.247025457693 + Exchange-Corr. energy = -174.574898034434 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000069380 + + Total iterative time = 1.0s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.946451D+01 + MO Center= -1.3D-16, 7.2D-17, 3.0D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.920580 1 Sb dxx 27 -0.701223 1 Sb dzz + 26 -0.358997 1 Sb dyz 25 -0.219357 1 Sb dyy + 24 -0.201043 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.171408D+00 + MO Center= -2.7D-16, 3.4D-16, -4.1D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.210712 1 Sb s 3 0.689243 1 Sb s + 2 -0.265008 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.745949D+00 + MO Center= -3.0D-17, 8.0D-17, -2.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.097561 1 Sb pz 12 -0.647125 1 Sb pz + 14 -0.406787 1 Sb py 11 0.239843 1 Sb py + 9 -0.189132 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.745949D+00 + MO Center= 1.1D-17, -7.4D-16, -4.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.098241 1 Sb py 11 -0.647525 1 Sb py + 15 0.395871 1 Sb pz 12 -0.233407 1 Sb pz + 8 -0.189250 1 Sb py + + Vector 18 Occ=1.000000D+00 E=-3.745949D+00 + MO Center= 1.3D-15, 1.5D-16, -4.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.163485 1 Sb px 10 -0.685993 1 Sb px + 7 -0.200492 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.358396D+00 + MO Center= 4.2D-16, 2.4D-15, 2.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.013489 1 Sb dxy 31 0.817392 1 Sb dyy + 32 -0.505706 1 Sb dyz 28 -0.459325 1 Sb dxx + 23 -0.371136 1 Sb dxy 33 -0.358067 1 Sb dzz + 30 -0.317344 1 Sb dxz 25 -0.299326 1 Sb dyy + 26 0.185188 1 Sb dyz 22 0.168203 1 Sb dxx + + Vector 20 Occ=1.000000D+00 E=-1.358396D+00 + MO Center= 4.9D-17, -1.2D-16, 5.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.197474 1 Sb dxy 30 -0.937859 1 Sb dxz + 31 -0.590780 1 Sb dyy 23 -0.438511 1 Sb dxy + 33 0.357754 1 Sb dzz 24 0.343440 1 Sb dxz + 28 0.233026 1 Sb dxx 25 0.216342 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.358396D+00 + MO Center= -4.5D-16, 4.0D-16, 3.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.554527 1 Sb dxz 29 0.928778 1 Sb dxy + 24 -0.569262 1 Sb dxz 23 -0.340115 1 Sb dxy + 31 -0.184721 1 Sb dyy 33 0.156485 1 Sb dzz + + Vector 22 Occ=1.000000D+00 E=-1.358396D+00 + MO Center= -2.8D-17, 6.3D-18, -3.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.751085 1 Sb dyz 26 -0.641241 1 Sb dyz + 31 0.282225 1 Sb dyy 33 -0.252851 1 Sb dzz + 29 0.206317 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.358396D+00 + MO Center= -8.5D-16, 8.9D-17, 1.1D-15, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.930488 1 Sb dxx 33 -0.887766 1 Sb dzz + 22 -0.340741 1 Sb dxx 27 0.325097 1 Sb dzz + 32 -0.232068 1 Sb dyz 29 0.178737 1 Sb dxy + + Vector 24 Occ=1.000000D+00 E=-4.624838D-01 + MO Center= -1.9D-15, -1.3D-15, -8.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.671724 1 Sb s 4 0.511230 1 Sb s + 6 0.352426 1 Sb s 3 0.233009 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.084716D-01 + MO Center= -7.4D-15, -1.1D-14, 3.5D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.699453 1 Sb py 18 0.519395 1 Sb pz + 14 -0.344543 1 Sb py 15 -0.255849 1 Sb pz + 16 0.202254 1 Sb px 20 -0.191696 1 Sb py + 11 0.154506 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-2.084716D-01 + MO Center= 2.7D-15, 5.2D-15, 8.4D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.727930 1 Sb pz 17 -0.504328 1 Sb py + 15 -0.358571 1 Sb pz 14 0.248427 1 Sb py + 21 -0.199500 1 Sb pz 12 0.160796 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-2.084716D-01 + MO Center= 1.5D-15, -3.1D-15, -5.7D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.862161 1 Sb px 13 -0.424692 1 Sb px + 17 -0.237341 1 Sb py 19 -0.236288 1 Sb px + 10 0.190447 1 Sb px + + Vector 28 Occ=0.000000D+00 E= 7.204094D-02 + MO Center= -4.1D-13, -4.8D-13, -2.4D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.955204 1 Sb s 5 -1.899702 1 Sb s + 34 -1.213726 1 Sb dxx 37 -1.213726 1 Sb dyy + 39 -1.213726 1 Sb dzz 28 -0.489409 1 Sb dxx + 31 -0.489409 1 Sb dyy 33 -0.489409 1 Sb dzz + 4 -0.418092 1 Sb s 3 -0.342181 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.055572D-01 + MO Center= -4.8D-14, 1.8D-14, 1.7D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.292973 1 Sb pz 18 1.143994 1 Sb pz + 15 -0.381423 1 Sb pz 19 -0.361347 1 Sb px + 16 -0.319712 1 Sb px 12 0.164038 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.055572D-01 + MO Center= 1.6D-13, 5.3D-13, 6.1D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.284775 1 Sb py 17 1.136740 1 Sb py + 19 0.409298 1 Sb px 14 -0.379004 1 Sb py + 16 0.362138 1 Sb px 11 0.162998 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.055572D-01 + MO Center= 2.8D-13, -9.1D-14, 9.3D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.232963 1 Sb px 16 1.090898 1 Sb px + 20 -0.389492 1 Sb py 21 0.382613 1 Sb pz + 13 -0.363720 1 Sb px 17 -0.344614 1 Sb py + 18 0.338527 1 Sb pz 10 0.156425 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 1.776281D-01 + MO Center= -2.5D-15, 1.0D-14, -7.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.723300 1 Sb dyz 32 -0.544372 1 Sb dyz + 36 -0.328532 1 Sb dxz 37 0.217380 1 Sb dyy + 39 -0.192293 1 Sb dzz 26 0.181689 1 Sb dyz + + Vector 33 Occ=0.000000D+00 E= 1.776281D-01 + MO Center= 2.2D-15, 3.4D-14, -4.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.921613 1 Sb dyy 39 -0.828565 1 Sb dzz + 38 -0.392585 1 Sb dyz 31 -0.291127 1 Sb dyy + 33 0.261735 1 Sb dzz + + Vector 34 Occ=0.000000D+00 E= 1.776281D-01 + MO Center= 1.7D-14, -2.5D-14, -1.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.036973 1 Sb dxx 39 -0.600119 1 Sb dzz + 37 -0.436854 1 Sb dyy 28 -0.327568 1 Sb dxx + 33 0.189571 1 Sb dzz + + Vector 35 Occ=0.000000D+00 E= 1.776281D-01 + MO Center= -9.9D-16, 9.7D-16, 3.9D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.640991 1 Sb dxy 36 0.752129 1 Sb dxz + 29 -0.518371 1 Sb dxy 30 -0.237589 1 Sb dxz + 23 0.173011 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 1.776281D-01 + MO Center= -6.6D-16, -3.0D-15, 2.4D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.600071 1 Sb dxz 35 -0.744559 1 Sb dxy + 30 -0.505445 1 Sb dxz 38 0.370243 1 Sb dyz + 29 0.235198 1 Sb dxy 24 0.168697 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 7.019753D-01 + MO Center= 5.6D-15, 6.1D-15, 1.7D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.814081 1 Sb s 34 -2.599145 1 Sb dxx + 37 -2.599145 1 Sb dyy 39 -2.599145 1 Sb dzz + 28 -0.986639 1 Sb dxx 31 -0.986639 1 Sb dyy + 33 -0.986639 1 Sb dzz 5 0.694930 1 Sb s + 4 -0.404229 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.946245D+01 + MO Center= -3.4D-17, -7.8D-18, -5.1D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.920279 1 Sb dzz 22 -0.726893 1 Sb dxx + 23 0.313733 1 Sb dxy 24 -0.200278 1 Sb dxz + 25 -0.193386 1 Sb dyy + + Vector 15 Occ=1.000000D+00 E=-5.166312D+00 + MO Center= -1.6D-16, 3.3D-16, -6.7D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.201337 1 Sb s 3 0.688207 1 Sb s + 2 -0.264840 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.741263D+00 + MO Center= -1.5D-16, -3.7D-16, 5.7D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.139742 1 Sb pz 12 -0.671836 1 Sb pz + 14 -0.283834 1 Sb py 9 -0.196341 1 Sb pz + 11 0.167310 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.741263D+00 + MO Center= -5.9D-17, -1.9D-16, -1.1D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.140109 1 Sb py 11 -0.672052 1 Sb py + 15 0.283118 1 Sb pz 8 -0.196404 1 Sb py + 12 -0.166888 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.741263D+00 + MO Center= 2.1D-16, 2.4D-17, -1.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.174242 1 Sb px 10 -0.692172 1 Sb px + 7 -0.202284 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.350635D+00 + MO Center= -7.2D-18, 1.2D-16, 2.8D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.743900 1 Sb dxz 24 -0.638351 1 Sb dxz + 29 0.595124 1 Sb dxy 23 -0.217844 1 Sb dxy + + Vector 20 Occ=1.000000D+00 E=-1.350635D+00 + MO Center= -5.4D-16, 6.6D-17, -1.9D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.554244 1 Sb dxy 23 -0.568928 1 Sb dxy + 30 -0.518731 1 Sb dxz 31 0.427658 1 Sb dyy + 32 0.366465 1 Sb dyz 28 -0.323629 1 Sb dxx + 24 0.189880 1 Sb dxz 25 -0.156543 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.350635D+00 + MO Center= 1.3D-16, -3.0D-17, 3.8D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.972906 1 Sb dxx 33 -0.754098 1 Sb dzz + 32 0.441639 1 Sb dyz 22 -0.356130 1 Sb dxx + 29 0.303594 1 Sb dxy 27 0.276036 1 Sb dzz + 31 -0.218808 1 Sb dyy 26 -0.161661 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.350635D+00 + MO Center= 7.2D-18, 2.4D-16, 4.4D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.541786 1 Sb dyz 26 -0.564368 1 Sb dyz + 33 0.524997 1 Sb dzz 31 -0.483072 1 Sb dyy + 27 -0.192174 1 Sb dzz 25 0.176828 1 Sb dyy + + Vector 23 Occ=1.000000D+00 E=-1.350635D+00 + MO Center= -1.2D-15, 2.5D-15, 1.8D-15, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.839540 1 Sb dyz 31 0.819718 1 Sb dyy + 29 -0.739972 1 Sb dxy 33 -0.527789 1 Sb dzz + 26 -0.307312 1 Sb dyz 30 0.303524 1 Sb dxz + 25 -0.300056 1 Sb dyy 28 -0.291928 1 Sb dxx + 23 0.270865 1 Sb dxy 27 0.193196 1 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.868388D-01 + MO Center= -2.6D-15, -7.2D-16, -8.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.623399 1 Sb s 4 0.587020 1 Sb s + 6 0.488208 1 Sb s 3 0.236517 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.328373D-01 + MO Center= 9.1D-15, -7.2D-15, 7.8D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.710037 1 Sb py 14 -0.358433 1 Sb py + 18 -0.347715 1 Sb pz 20 -0.279761 1 Sb py + 16 0.227054 1 Sb px 15 0.175529 1 Sb pz + 11 0.160948 1 Sb py + + Vector 26 Occ=0.000000D+00 E=-1.328373D-01 + MO Center= -5.6D-15, 8.3D-16, -1.1D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.629967 1 Sb px 17 -0.381072 1 Sb py + 18 -0.366793 1 Sb pz 13 -0.318012 1 Sb px + 19 -0.248212 1 Sb px 14 0.192368 1 Sb py + 15 0.185160 1 Sb pz 20 0.150146 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-1.328373D-01 + MO Center= 6.3D-15, -2.4D-16, 2.3D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.648975 1 Sb pz 16 0.477703 1 Sb px + 15 -0.327608 1 Sb pz 21 -0.255702 1 Sb pz + 13 -0.241148 1 Sb px 19 -0.188219 1 Sb px + 17 0.165053 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.088271D-01 + MO Center= 6.3D-14, -5.9D-13, -3.2D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.950334 1 Sb s 5 -1.891773 1 Sb s + 34 -1.215562 1 Sb dxx 37 -1.215562 1 Sb dyy + 39 -1.215562 1 Sb dzz 28 -0.506755 1 Sb dxx + 31 -0.506755 1 Sb dyy 33 -0.506755 1 Sb dzz + 4 -0.456477 1 Sb s 3 -0.347272 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.500590D-01 + MO Center= -3.5D-14, 4.4D-13, 4.6D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.971577 1 Sb py 17 0.907366 1 Sb py + 21 0.907410 1 Sb pz 18 0.847440 1 Sb pz + 14 -0.308201 1 Sb py 15 -0.287846 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.500590D-01 + MO Center= -9.2D-14, 4.3D-14, -7.1D-14, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.011924 1 Sb px 16 0.945047 1 Sb px + 21 0.671354 1 Sb pz 18 0.626985 1 Sb pz + 20 -0.546469 1 Sb py 17 -0.510353 1 Sb py + 13 -0.321000 1 Sb px 15 -0.212965 1 Sb pz + 14 0.173349 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.500590D-01 + MO Center= 7.7D-14, 6.2D-14, -6.3D-14, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.862186 1 Sb px 16 0.805205 1 Sb px + 20 0.728522 1 Sb py 21 -0.706559 1 Sb pz + 17 0.680375 1 Sb py 18 -0.659864 1 Sb pz + 13 -0.273500 1 Sb px 14 -0.231100 1 Sb py + 15 0.224133 1 Sb pz + + Vector 32 Occ=0.000000D+00 E= 2.567340D-01 + MO Center= -9.6D-15, 1.3D-14, -1.9D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.040153 1 Sb dzz 37 -0.575785 1 Sb dyy + 34 -0.464369 1 Sb dxx 33 -0.319496 1 Sb dzz + 31 0.176859 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 2.567340D-01 + MO Center= -3.9D-16, 2.8D-14, 5.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.932853 1 Sb dxx 37 -0.868967 1 Sb dyy + 28 -0.286537 1 Sb dxx 31 0.266914 1 Sb dyy + + Vector 34 Occ=0.000000D+00 E= 2.567340D-01 + MO Center= 6.0D-16, 1.2D-15, 1.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.383079 1 Sb dxz 35 1.130963 1 Sb dxy + 30 -0.424830 1 Sb dxz 29 -0.347389 1 Sb dxy + 38 -0.259645 1 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.567340D-01 + MO Center= -4.3D-15, -5.8D-15, 5.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.389826 1 Sb dxy 36 -1.149776 1 Sb dxz + 29 -0.426902 1 Sb dxy 30 0.353168 1 Sb dxz + + Vector 36 Occ=0.000000D+00 E= 2.567340D-01 + MO Center= 3.1D-16, -1.5D-15, 3.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.786169 1 Sb dyz 32 -0.548644 1 Sb dyz + 35 0.217455 1 Sb dxy 26 0.182584 1 Sb dyz + 36 0.158364 1 Sb dxz + + Vector 37 Occ=0.000000D+00 E= 7.491222D-01 + MO Center= -2.2D-15, 1.7D-14, 7.6D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.810200 1 Sb s 34 -2.598590 1 Sb dxx + 37 -2.598590 1 Sb dyy 39 -2.598590 1 Sb dzz + 28 -0.978301 1 Sb dxx 31 -0.978301 1 Sb dyy + 33 -0.978301 1 Sb dzz 5 0.669938 1 Sb s + 4 -0.398725 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 9 7 8 12 + overlap 1.000 1.000 1.000 0.989 0.989 1.000 0.842 0.981 0.823 0.909 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 10 14 15 16 17 18 20 23 + overlap 0.771 0.785 0.920 0.832 1.000 0.988 0.986 0.985 0.771 0.742 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 19 22 21 24 27 25 26 28 29 31 + overlap 0.970 0.631 0.915 1.000 0.745 0.868 0.868 1.000 0.736 0.721 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 30 36 32 33 34 35 37 38 39 + overlap 0.955 0.935 0.826 0.850 0.885 0.886 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7509 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 5 5 5 0.0 0.0 0.0 2.55E-4 2.57E-4 2.58E-4 5.16E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 5 5 5 0.95 0.96 0.96 0.96 0.96 0.96 0.19 0.0 0.0 0.0 +dft:xcrho 45 52 55 0.14 0.14 0.15 0.14 0.15 0.15 2.74E-3 0.0 0.0 0.0 +dft:tabcd 45 52 55 0.19 0.20 0.21 0.20 0.20 0.21 3.84E-3 0.0 0.0 0.0 +dft:ebf 45 52 55 5.10E-2 5.45E-2 5.70E-2 5.19E-2 5.29E-2 5.44E-2 9.89E-4 0.0 0.0 0.0 +dft:excf 45 52 55 4.20E-2 4.40E-2 4.70E-2 4.07E-2 4.31E-2 4.49E-2 8.17E-4 0.0 0.0 0.0 +dft:diag 11 11 11 2.00E-3 2.75E-3 3.00E-3 2.79E-3 2.79E-3 2.79E-3 2.54E-4 0.0 0.0 0.0 +dft:vcoul 5 5 5 0.0 0.0 0.0 4.01E-5 4.20E-5 4.43E-5 8.87E-6 0.0 0.0 0.0 +dft:bld12 10 10 10 2.00E-3 2.00E-3 2.00E-3 1.61E-3 1.61E-3 1.61E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 5.08E-3 5.08E-3 5.09E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 5 5 5 0.95 0.96 0.96 0.96 0.96 0.96 0.19 0.0 0.0 0.0 +dft:dgemm 76 76 76 4.00E-3 4.75E-3 5.00E-3 4.73E-3 4.82E-3 4.86E-3 6.40E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 3.00E-3 5.75E-3 8.00E-3 7.37E-3 7.37E-3 7.37E-3 7.37E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.1 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 +dft:total 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.34D+02 + with a timing overhead of 1.34D-04s + + + Task times cpu: 1.2s wall: 1.2s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 0.250000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F T T F 0.000000 1.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F T T F 0.000000 -0.250000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F T 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 1.000 + CAM-PBE96 Exchange Functional -0.250 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + Short-Range HF : T + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 190.9 + Time prior to 1st pass: 190.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6314.9389556148 -6.31D+03 1.88D-02 4.73D-01 191.2 + 7.62D-03 4.68D-01 + d= 0,ls=0.0,diis 2 -6314.9537763232 -1.48D-02 7.33D-03 3.98D-03 191.5 + 4.63D-03 2.39D-03 + d= 0,ls=0.0,diis 3 -6314.9557146436 -1.94D-03 2.43D-03 1.38D-03 191.8 + 1.54D-03 1.04D-03 + d= 0,ls=0.0,diis 4 -6314.9564865800 -7.72D-04 1.07D-04 1.24D-06 192.1 + 4.80D-05 6.59D-07 + d= 0,ls=0.0,diis 5 -6314.9564876212 -1.04D-06 3.70D-06 2.44D-09 192.3 + 4.62D-06 1.45D-09 + d= 0,ls=0.0,diis 6 -6314.9564876231 -1.99D-09 1.47D-07 1.72D-12 192.6 + 6.16D-08 2.78D-13 + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + HVD2: disp = F F + + + Total DFT energy = -6314.956487623141 + One electron energy = -8692.558167158180 + Coulomb energy = 2543.468816722634 + Exchange-Corr. energy = -165.867137187594 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000070915 + + Total iterative time = 1.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.962311D+01 + MO Center= -8.4D-17, -6.2D-17, -1.7D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.930882 1 Sb dzz 25 -0.675455 1 Sb dyy + 23 0.373419 1 Sb dxy 22 -0.255427 1 Sb dxx + 24 0.178307 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.295012D+00 + MO Center= 1.2D-18, 2.1D-16, -6.7D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191890 1 Sb s 3 0.697495 1 Sb s + 2 -0.263929 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.833256D+00 + MO Center= -3.9D-17, -3.3D-16, -3.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.875612 1 Sb pz 14 0.776715 1 Sb py + 12 -0.518439 1 Sb pz 11 -0.459883 1 Sb py + 9 -0.151835 1 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.833256D+00 + MO Center= 3.6D-17, -4.7D-16, 2.4D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.731056 1 Sb py 15 -0.674020 1 Sb pz + 13 0.618502 1 Sb px 11 -0.432849 1 Sb py + 12 0.399079 1 Sb pz 10 -0.366207 1 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.833256D+00 + MO Center= 1.5D-15, 8.1D-17, -4.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.993699 1 Sb px 10 -0.588357 1 Sb px + 14 -0.483282 1 Sb py 15 0.387672 1 Sb pz + 11 0.286145 1 Sb py 12 -0.229536 1 Sb pz + 7 -0.172312 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.372486D+00 + MO Center= -1.6D-15, -4.5D-17, 2.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.043555 1 Sb dxx 31 -0.688484 1 Sb dyy + 22 -0.384453 1 Sb dxx 33 -0.355071 1 Sb dzz + 25 0.253643 1 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.372486D+00 + MO Center= -5.3D-17, 6.0D-18, 1.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.998234 1 Sb dzz 31 -0.804566 1 Sb dyy + 27 -0.367757 1 Sb dzz 25 0.296408 1 Sb dyy + 28 -0.193669 1 Sb dxx + + Vector 21 Occ=1.000000D+00 E=-1.372486D+00 + MO Center= 1.9D-16, -1.5D-16, 2.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.389188 1 Sb dxz 32 -1.194867 1 Sb dyz + 24 -0.511787 1 Sb dxz 26 0.440198 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.372486D+00 + MO Center= 1.8D-16, 2.3D-16, 2.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.384875 1 Sb dyz 30 1.174413 1 Sb dxz + 26 -0.510198 1 Sb dyz 24 -0.432662 1 Sb dxz + 29 0.287744 1 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.372486D+00 + MO Center= 3.6D-16, 1.0D-16, -5.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.814458 1 Sb dxy 23 -0.668460 1 Sb dxy + 30 -0.238604 1 Sb dxz 32 -0.173696 1 Sb dyz + + Vector 24 Occ=1.000000D+00 E=-4.829289D-01 + MO Center= -9.8D-16, -1.0D-15, 7.0D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.687056 1 Sb s 4 0.499821 1 Sb s + 6 0.373004 1 Sb s 3 0.238640 1 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.111363D-01 + MO Center= 5.3D-15, -1.4D-15, 6.0D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.823332 1 Sb px 13 -0.410789 1 Sb px + 18 -0.308011 1 Sb pz 19 -0.228802 1 Sb px + 10 0.185352 1 Sb px 15 0.153678 1 Sb pz + 17 -0.151123 1 Sb py + + Vector 26 Occ=1.000000D+00 E=-2.111363D-01 + MO Center= -7.3D-15, 2.0D-15, -2.9D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.804340 1 Sb pz 15 -0.401313 1 Sb pz + 17 -0.296412 1 Sb py 16 0.246500 1 Sb px + 21 -0.223525 1 Sb pz 12 0.181076 1 Sb pz + + Vector 27 Occ=1.000000D+00 E=-2.111363D-01 + MO Center= -6.4D-16, -1.6D-15, 3.4D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.827579 1 Sb py 14 -0.412908 1 Sb py + 16 0.238635 1 Sb px 18 0.231843 1 Sb pz + 20 -0.229983 1 Sb py 11 0.186308 1 Sb py + + Vector 28 Occ=0.000000D+00 E= 7.726103D-02 + MO Center= -1.7D-14, -1.2D-14, 8.7D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.925908 1 Sb s 5 -1.911713 1 Sb s + 34 -1.198860 1 Sb dxx 37 -1.198860 1 Sb dyy + 39 -1.198860 1 Sb dzz 28 -0.472344 1 Sb dxx + 31 -0.472344 1 Sb dyy 33 -0.472344 1 Sb dzz + 4 -0.394121 1 Sb s 3 -0.342758 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.125498D-01 + MO Center= -8.8D-15, 1.8D-15, -3.3D-15, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.230437 1 Sb pz 18 1.090759 1 Sb pz + 20 0.549472 1 Sb py 17 0.487096 1 Sb py + 15 -0.367453 1 Sb pz 14 -0.164092 1 Sb py + 12 0.158973 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.125498D-01 + MO Center= 1.0D-14, 8.8D-15, -8.8D-15, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.225211 1 Sb py 17 1.086125 1 Sb py + 21 -0.550173 1 Sb pz 18 -0.487718 1 Sb pz + 14 -0.365892 1 Sb py 15 0.164302 1 Sb pz + 11 0.158297 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.125498D-01 + MO Center= 6.2D-15, 1.2D-14, 2.8D-15, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.342672 1 Sb px 16 1.190253 1 Sb px + 13 -0.400971 1 Sb px 10 0.173473 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 1.939032D-01 + MO Center= 4.8D-15, -9.7D-15, -3.9D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.630100 1 Sb dxy 36 0.691018 1 Sb dxz + 29 -0.528232 1 Sb dxy 38 -0.356656 1 Sb dyz + 30 -0.223924 1 Sb dxz 23 0.177650 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 1.939032D-01 + MO Center= 3.2D-15, 2.3D-15, 3.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.591323 1 Sb dxz 38 0.671756 1 Sb dyz + 35 -0.527605 1 Sb dxy 30 -0.515666 1 Sb dxz + 32 -0.217682 1 Sb dyz 24 0.173424 1 Sb dxz + 29 0.170970 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 1.939032D-01 + MO Center= -1.5D-15, -7.5D-15, -8.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.638129 1 Sb dyz 35 0.571263 1 Sb dxy + 32 -0.530834 1 Sb dyz 36 -0.502108 1 Sb dxz + 29 -0.185117 1 Sb dxy 26 0.178525 1 Sb dyz + 30 0.162707 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 1.939032D-01 + MO Center= 3.9D-15, 5.2D-15, 7.8D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.042737 1 Sb dzz 34 -0.524128 1 Sb dxx + 37 -0.518609 1 Sb dyy 33 -0.337898 1 Sb dzz + 28 0.169843 1 Sb dxx 31 0.168055 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 1.939032D-01 + MO Center= 1.5D-15, 7.9D-16, -7.0D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.901441 1 Sb dxx 37 -0.904629 1 Sb dyy + 28 -0.292111 1 Sb dxx 31 0.293144 1 Sb dyy + + Vector 37 Occ=0.000000D+00 E= 7.130025D-01 + MO Center= 4.4D-16, 3.4D-16, -4.8D-17, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.860123 1 Sb s 34 -2.621433 1 Sb dxx + 37 -2.621433 1 Sb dyy 39 -2.621433 1 Sb dzz + 28 -1.036329 1 Sb dxx 31 -1.036329 1 Sb dyy + 33 -1.036329 1 Sb dzz 5 0.724354 1 Sb s + 4 -0.488507 1 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.962057D+01 + MO Center= -2.7D-16, 6.8D-17, 1.6D-16, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.848715 1 Sb dxx 27 -0.817403 1 Sb dzz + 23 -0.290625 1 Sb dxy 24 -0.273071 1 Sb dxz + + Vector 15 Occ=1.000000D+00 E=-5.287355D+00 + MO Center= 1.2D-16, 3.2D-17, 1.4D-16, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.184115 1 Sb s 3 0.696796 1 Sb s + 2 -0.263839 1 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.824628D+00 + MO Center= 3.1D-16, -3.2D-17, 2.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.871667 1 Sb py 15 0.629933 1 Sb pz + 11 -0.516019 1 Sb py 13 -0.465207 1 Sb px + 12 -0.372915 1 Sb pz 10 0.275398 1 Sb px + 8 -0.151122 1 Sb py + + Vector 17 Occ=1.000000D+00 E=-3.824628D+00 + MO Center= -1.4D-16, 2.7D-16, 3.9D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.982969 1 Sb pz 12 -0.581909 1 Sb pz + 14 -0.497068 1 Sb py 13 0.399665 1 Sb px + 11 0.294260 1 Sb py 10 -0.236598 1 Sb px + 9 -0.170419 1 Sb pz + + Vector 18 Occ=1.000000D+00 E=-3.824628D+00 + MO Center= 3.2D-16, -1.5D-16, 1.2D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.998442 1 Sb px 14 0.605109 1 Sb py + 10 -0.591069 1 Sb px 11 -0.358219 1 Sb py + 7 -0.173102 1 Sb px + + Vector 19 Occ=1.000000D+00 E=-1.361540D+00 + MO Center= -2.2D-16, -1.7D-16, -2.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.049960 1 Sb dyy 33 -0.673078 1 Sb dzz + 25 -0.386676 1 Sb dyy 28 -0.376882 1 Sb dxx + 27 0.247879 1 Sb dzz + + Vector 20 Occ=1.000000D+00 E=-1.361540D+00 + MO Center= -1.1D-17, 4.3D-17, -2.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.994999 1 Sb dxx 33 -0.823090 1 Sb dzz + 22 -0.366435 1 Sb dxx 27 0.303125 1 Sb dzz + 31 -0.171909 1 Sb dyy + + Vector 21 Occ=1.000000D+00 E=-1.361540D+00 + MO Center= -2.8D-17, -7.6D-18, 7.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.818054 1 Sb dxz 24 -0.669548 1 Sb dxz + 32 0.293138 1 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.361540D+00 + MO Center= -1.2D-16, -4.9D-16, -1.5D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.345659 1 Sb dyz 29 1.236704 1 Sb dxy + 26 -0.495576 1 Sb dyz 23 -0.455450 1 Sb dxy + 30 -0.242622 1 Sb dxz + + Vector 23 Occ=1.000000D+00 E=-1.361540D+00 + MO Center= 1.4D-16, -1.0D-16, -1.2D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.366407 1 Sb dxy 32 -1.225773 1 Sb dyz + 23 -0.503217 1 Sb dxy 26 0.451424 1 Sb dyz + 30 0.166860 1 Sb dxz + + Vector 24 Occ=1.000000D+00 E=-3.924467D-01 + MO Center= -1.7D-15, 9.5D-16, -1.1D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.653879 1 Sb s 4 0.551108 1 Sb s + 6 0.472059 1 Sb s 3 0.240703 1 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.256509D-01 + MO Center= -5.6D-15, -1.7D-15, 1.3D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.615875 1 Sb py 18 -0.452791 1 Sb pz + 14 -0.314815 1 Sb py 16 0.296943 1 Sb px + 20 -0.245429 1 Sb py 15 0.231452 1 Sb pz + 21 0.180440 1 Sb pz 13 -0.151788 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-1.256509D-01 + MO Center= 5.5D-15, -9.6D-15, 3.3D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.764276 1 Sb px 13 -0.390673 1 Sb px + 19 -0.304568 1 Sb px 17 -0.248258 1 Sb py + 10 0.176497 1 Sb px 18 0.163543 1 Sb pz + + Vector 27 Occ=0.000000D+00 E=-1.256509D-01 + MO Center= -1.4D-15, 1.9D-15, 7.2D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.663875 1 Sb pz 17 0.481210 1 Sb py + 15 -0.339351 1 Sb pz 21 -0.264558 1 Sb pz + 14 -0.245979 1 Sb py 20 -0.191765 1 Sb py + 12 0.153311 1 Sb pz + + Vector 28 Occ=0.000000D+00 E= 1.189639D-01 + MO Center= 1.5D-13, -7.0D-15, 4.7D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.966786 1 Sb s 5 -1.899841 1 Sb s + 34 -1.220104 1 Sb dxx 37 -1.220104 1 Sb dyy + 39 -1.220104 1 Sb dzz 28 -0.493485 1 Sb dxx + 31 -0.493485 1 Sb dyy 33 -0.493485 1 Sb dzz + 4 -0.426911 1 Sb s 3 -0.346402 1 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.600071D-01 + MO Center= -5.4D-15, 1.9D-15, 3.8D-15, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.227038 1 Sb pz 18 1.148077 1 Sb pz + 20 -0.503772 1 Sb py 17 -0.471354 1 Sb py + 15 -0.393966 1 Sb pz 12 0.170785 1 Sb pz + 14 0.161747 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.600071D-01 + MO Center= -1.8D-15, -4.6D-15, -6.5D-16, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.208113 1 Sb py 17 1.130369 1 Sb py + 21 0.515392 1 Sb pz 18 0.482226 1 Sb pz + 14 -0.387890 1 Sb py 19 0.215485 1 Sb px + 16 0.201618 1 Sb px 11 0.168150 1 Sb py + 15 -0.165477 1 Sb pz + + Vector 31 Occ=0.000000D+00 E= 1.600071D-01 + MO Center= -1.4D-13, 2.5D-14, 1.8D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.308807 1 Sb px 16 1.224583 1 Sb px + 13 -0.420220 1 Sb px 20 -0.241404 1 Sb py + 17 -0.225870 1 Sb py 10 0.182165 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.709180D-01 + MO Center= 3.9D-15, 1.0D-14, -4.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.644550 1 Sb dxy 36 -0.662727 1 Sb dxz + 29 -0.517634 1 Sb dxy 38 -0.345118 1 Sb dyz + 30 0.208598 1 Sb dxz 23 0.173570 1 Sb dxy + + Vector 33 Occ=0.000000D+00 E= 2.709180D-01 + MO Center= -4.0D-15, -9.6D-16, 2.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.229808 1 Sb dyz 36 1.117422 1 Sb dxz + 35 0.708381 1 Sb dxy 32 -0.387091 1 Sb dyz + 30 -0.351717 1 Sb dxz 29 -0.222968 1 Sb dxy + + Vector 34 Occ=0.000000D+00 E= 2.709180D-01 + MO Center= 6.7D-15, -6.7D-15, -6.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -1.277234 1 Sb dyz 36 1.254994 1 Sb dxz + 32 0.402019 1 Sb dyz 30 -0.395019 1 Sb dxz + 35 0.237699 1 Sb dxy + + Vector 35 Occ=0.000000D+00 E= 2.709180D-01 + MO Center= 1.7D-15, -1.7D-15, -6.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.972028 1 Sb dxx 39 -0.813244 1 Sb dzz + 28 -0.305953 1 Sb dxx 33 0.255974 1 Sb dzz + 37 -0.158784 1 Sb dyy + + Vector 36 Occ=0.000000D+00 E= 2.709180D-01 + MO Center= -2.5D-17, -6.3D-15, 3.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.030730 1 Sb dyy 39 -0.652881 1 Sb dzz + 34 -0.377849 1 Sb dxx 31 -0.324430 1 Sb dyy + 33 0.205499 1 Sb dzz + + Vector 37 Occ=0.000000D+00 E= 7.640310D-01 + MO Center= -5.1D-15, -4.5D-16, 4.8D-18, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.816147 1 Sb s 34 -2.609436 1 Sb dxx + 37 -2.609436 1 Sb dyy 39 -2.609436 1 Sb dzz + 28 -1.019749 1 Sb dxx 31 -1.019749 1 Sb dyy + 33 -1.019749 1 Sb dzz 5 0.714654 1 Sb s + 4 -0.469524 1 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 10 + overlap 1.000 1.000 0.597 0.841 0.734 1.000 0.939 0.839 0.780 0.716 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 11 14 14 15 16 18 17 20 19 + overlap 0.685 0.707 0.644 0.705 1.000 0.883 0.822 0.742 0.856 0.849 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 21 23 24 26 25 27 28 30 29 + overlap 0.640 0.752 0.782 1.000 0.841 0.646 0.758 1.000 0.718 0.712 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.962 0.719 0.684 0.793 0.782 0.782 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 4.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.06E-4 3.07E-4 3.10E-4 5.17E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.7 1.7 1.7 1.7 1.7 1.7 0.28 0.0 0.0 0.0 +dft:xcrho 54 63 66 0.16 0.17 0.18 0.17 0.17 0.18 2.76E-3 0.0 0.0 0.0 +dft:tabcd 54 63 66 0.24 0.24 0.25 0.24 0.25 0.25 3.86E-3 0.0 0.0 0.0 +dft:ebf 54 63 66 6.20E-2 6.35E-2 6.50E-2 6.24E-2 6.38E-2 6.54E-2 9.92E-4 0.0 0.0 0.0 +dft:excf 54 63 66 6.50E-2 7.07E-2 7.40E-2 6.50E-2 6.88E-2 7.21E-2 1.09E-3 0.0 0.0 0.0 +dft:diag 13 13 13 3.00E-3 4.50E-3 5.00E-3 3.32E-3 3.32E-3 3.32E-3 2.55E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.67E-5 4.88E-5 5.08E-5 8.46E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.92E-3 1.92E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 7.00E-3 7.00E-3 7.00E-3 6.12E-3 6.13E-3 6.13E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.7 1.7 1.7 1.7 1.7 1.7 0.28 0.0 0.0 0.0 +dft:dgemm 91 91 91 6.00E-3 6.00E-3 6.00E-3 5.68E-3 5.78E-3 5.81E-3 6.39E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 5.75E-3 7.00E-3 7.27E-3 7.29E-3 7.29E-3 7.29E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.8 1.9 1.9 1.9 1.9 1.9 1.9 0.0 0.0 0.0 +dft:total 1 1 1 1.9 1.9 1.9 1.9 1.9 1.9 1.9 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 1.61D-04s + + + Task times cpu: 1.9s wall: 1.9s + + + NWChem Input Module + ------------------- + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F T T T 0.000000 1.000000 + 63 F F F F F 0.000000 0.000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12g(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 0.34 + Gamma : 1.52 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153665 + + Time after variat. SCF: 192.8 + Time prior to 1st pass: 192.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 8 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.01 13008244 + Stack Space remaining (MW): 13.11 13106786 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.6119367807 -6.32D+03 1.55D-02 5.33D-01 193.1 7.10D-03 5.29D-01 - d= 0,ls=0.0,diis 2 -6315.6286358127 -1.67D-02 3.10D-03 2.20D-03 2609.6 + d= 0,ls=0.0,diis 2 -6315.6286353476 -1.67D-02 3.10D-03 2.20D-03 193.4 2.80D-03 1.48D-03 - d= 0,ls=0.0,diis 3 -6315.6295168900 -8.81D-04 9.79D-04 2.65D-04 2612.2 + d= 0,ls=0.0,diis 3 -6315.6295169379 -8.82D-04 9.78D-04 2.65D-04 193.7 6.53D-04 2.52D-04 - d= 0,ls=0.0,diis 4 -6315.6296316226 -1.15D-04 6.53D-05 3.69D-07 2614.7 - 1.16D-04 4.10D-07 - d= 0,ls=0.0,diis 5 -6315.6296322381 -6.15D-07 7.78D-06 7.79D-09 2617.3 + d= 0,ls=0.0,diis 4 -6315.6296316234 -1.15D-04 6.52D-05 3.68D-07 193.9 + 1.17D-04 4.10D-07 + d= 0,ls=0.0,diis 5 -6315.6296322381 -6.15D-07 7.79D-06 7.76D-09 194.2 2.37D-05 1.58D-08 - d= 0,ls=0.0,diis 6 -6315.6296322533 -1.52D-08 4.64D-07 3.29D-11 2619.9 - 1.09D-06 1.53D-11 + d= 0,ls=0.0,diis 6 -6315.6296322533 -1.52D-08 4.62D-07 3.26D-11 194.5 + 1.08D-06 1.54D-11 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -6315.629632253284 - One electron energy = -8692.714486770403 - Coulomb energy = 2543.632038105050 - Exchange-Corr. energy = -166.547183587931 + Total DFT energy = -6315.629632253271 + One electron energy = -8692.714487658772 + Coulomb energy = 2543.632039021625 + Exchange-Corr. energy = -166.547183616124 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 51.000000067284 - Total iterative time = 15.5s - + Total iterative time = 1.7s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 14 Occ=1.000000D+00 E=-1.958668D+01 - MO Center= -1.1D-17, -1.1D-18, 5.5D-17, r^2= 3.1D-02 + MO Center= 5.5D-17, 7.9D-17, -5.4D-17, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.562913 1 Sb dxz 26 -0.664710 1 Sb dyz - 23 -0.273542 1 Sb dxy - + 23 1.274989 1 Sb dxy 24 0.891569 1 Sb dxz + 26 0.734076 1 Sb dyz + Vector 15 Occ=1.000000D+00 E=-5.374309D+00 - MO Center= 4.9D-17, -6.7D-17, 4.4D-18, r^2= 2.1D-01 + MO Center= -1.9D-16, -2.4D-16, 2.1D-16, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.183520 1 Sb s 3 0.694881 1 Sb s 2 -0.264587 1 Sb s - + Vector 16 Occ=1.000000D+00 E=-3.922921D+00 - MO Center= 6.6D-17, -9.5D-17, 1.5D-16, r^2= 2.4D-01 + MO Center= -2.3D-16, -2.8D-16, -1.7D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.121545 1 Sb pz 12 -0.664471 1 Sb pz - 14 0.256736 1 Sb py 13 0.218004 1 Sb px - 9 -0.194734 1 Sb pz 11 -0.152106 1 Sb py - + 15 1.147457 1 Sb pz 12 -0.679823 1 Sb pz + 14 -0.206646 1 Sb py 9 -0.199233 1 Sb pz + Vector 17 Occ=1.000000D+00 E=-3.922921D+00 - MO Center= 3.5D-16, 2.9D-16, -5.8D-16, r^2= 2.4D-01 + MO Center= 4.8D-17, -2.5D-16, 4.2D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.883970 1 Sb py 13 0.690386 1 Sb px - 11 -0.523718 1 Sb py 10 -0.409027 1 Sb px - 15 -0.336548 1 Sb pz 12 0.199391 1 Sb pz - 8 -0.153484 1 Sb py - + 14 1.082760 1 Sb py 11 -0.641493 1 Sb py + 13 -0.381350 1 Sb px 15 0.231312 1 Sb pz + 10 0.225935 1 Sb px 8 -0.188000 1 Sb py + Vector 18 Occ=1.000000D+00 E=-3.922921D+00 - MO Center= 8.4D-17, -1.1D-16, 3.9D-16, r^2= 2.4D-01 + MO Center= 6.6D-16, 2.1D-16, -5.8D-17, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.920404 1 Sb px 14 -0.723868 1 Sb py - 10 -0.545303 1 Sb px 11 0.428863 1 Sb py - 7 -0.159810 1 Sb px - + 13 1.101786 1 Sb px 10 -0.652765 1 Sb px + 14 0.395260 1 Sb py 11 -0.234176 1 Sb py + 7 -0.191303 1 Sb px + Vector 19 Occ=1.000000D+00 E=-1.458655D+00 - MO Center= 3.5D-17, -2.8D-16, 4.4D-16, r^2= 3.5D-01 + MO Center= 3.6D-16, -1.8D-16, -2.2D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.821818 1 Sb dyz 26 -0.670456 1 Sb dyz - 29 0.238702 1 Sb dxy - + 30 1.643819 1 Sb dxz 32 -0.825175 1 Sb dyz + 24 -0.604950 1 Sb dxz 26 0.303677 1 Sb dyz + Vector 20 Occ=1.000000D+00 E=-1.458655D+00 - MO Center= -1.5D-16, 6.6D-17, 2.4D-17, r^2= 3.5D-01 + MO Center= 3.7D-16, -6.6D-16, -4.2D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.820000 1 Sb dxy 23 -0.669787 1 Sb dxy - 32 -0.245306 1 Sb dyz - + 29 1.808139 1 Sb dxy 23 -0.665422 1 Sb dxy + 32 -0.328755 1 Sb dyz + Vector 21 Occ=1.000000D+00 E=-1.458655D+00 - MO Center= 5.4D-16, -5.7D-17, 4.2D-16, r^2= 3.5D-01 + MO Center= -2.3D-16, 4.7D-16, -5.5D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.833495 1 Sb dxz 24 -0.674753 1 Sb dxz - + 32 1.611793 1 Sb dyz 30 0.821770 1 Sb dxz + 26 -0.593164 1 Sb dyz 29 0.337176 1 Sb dxy + 24 -0.302423 1 Sb dxz + Vector 22 Occ=1.000000D+00 E=-1.458655D+00 - MO Center= -1.3D-16, 1.9D-16, -5.3D-18, r^2= 3.5D-01 + MO Center= -7.3D-18, 4.6D-18, -2.8D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.011744 1 Sb dyy 28 -0.786938 1 Sb dxx - 25 -0.372337 1 Sb dyy 22 0.289605 1 Sb dxx - 33 -0.224806 1 Sb dzz - + 31 1.046575 1 Sb dyy 33 -0.682124 1 Sb dzz + 25 -0.385155 1 Sb dyy 28 -0.364451 1 Sb dxx + 27 0.251032 1 Sb dzz + Vector 23 Occ=1.000000D+00 E=-1.458655D+00 - MO Center= 5.8D-17, 4.9D-17, 6.2D-17, r^2= 3.5D-01 + MO Center= -3.7D-16, -1.4D-16, 1.9D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.038470 1 Sb dzz 28 -0.713923 1 Sb dxx - 27 -0.382172 1 Sb dzz 31 -0.324547 1 Sb dyy - 22 0.262734 1 Sb dxx - + 28 0.998065 1 Sb dxx 33 -0.814656 1 Sb dzz + 22 -0.367302 1 Sb dxx 27 0.299805 1 Sb dzz + 31 -0.183409 1 Sb dyy + Vector 24 Occ=1.000000D+00 E=-5.487176D-01 - MO Center= 4.5D-16, -5.2D-16, 4.6D-15, r^2= 1.7D+00 + MO Center= 6.1D-16, 7.9D-16, -1.4D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.663511 1 Sb s 4 0.487290 1 Sb s 6 0.397540 1 Sb s 3 0.232946 1 Sb s - + Vector 25 Occ=1.000000D+00 E=-2.565802D-01 - MO Center= 1.5D-15, -1.4D-15, 3.8D-15, r^2= 2.7D+00 + MO Center= -2.2D-16, -3.3D-15, -9.0D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.746711 1 Sb pz 16 -0.486136 1 Sb px - 15 -0.371920 1 Sb pz 13 0.242133 1 Sb px - 21 -0.200832 1 Sb pz 12 0.167838 1 Sb pz - + 18 0.712564 1 Sb pz 17 -0.536913 1 Sb py + 15 -0.354912 1 Sb pz 14 0.267424 1 Sb py + 21 -0.191648 1 Sb pz 12 0.160163 1 Sb pz + Vector 26 Occ=1.000000D+00 E=-2.565802D-01 - MO Center= -3.8D-16, -1.7D-15, -4.1D-15, r^2= 2.7D+00 + MO Center= 5.3D-16, 1.3D-15, -2.0D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.753924 1 Sb px 18 0.486172 1 Sb pz - 13 -0.375512 1 Sb px 15 -0.242151 1 Sb pz - 19 -0.202772 1 Sb px 10 0.169459 1 Sb px - + 17 0.568698 1 Sb py 18 0.495927 1 Sb pz + 16 0.486233 1 Sb px 14 -0.283256 1 Sb py + 15 -0.247010 1 Sb pz 13 -0.242182 1 Sb px + 20 -0.152955 1 Sb py + Vector 27 Occ=1.000000D+00 E=-2.565802D-01 - MO Center= 2.3D-15, -2.4D-15, -7.3D-16, r^2= 2.7D+00 + MO Center= -5.9D-15, -7.7D-15, -4.2D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.890442 1 Sb py 14 -0.443509 1 Sb py - 20 -0.239489 1 Sb py 11 0.200144 1 Sb py - + 16 0.748064 1 Sb px 17 -0.440557 1 Sb py + 13 -0.372594 1 Sb px 18 -0.228240 1 Sb pz + 14 0.219431 1 Sb py 19 -0.201196 1 Sb px + 10 0.168142 1 Sb px + Vector 28 Occ=0.000000D+00 E= 1.091665D-01 - MO Center= 4.3D-14, -9.0D-15, 2.3D-13, r^2= 6.3D+00 + MO Center= 8.0D-14, 7.7D-14, 3.1D-14, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.045941 1 Sb s 5 -1.899304 1 Sb s @@ -71834,74 +86441,75 @@ set dft:direct F 39 -1.255930 1 Sb dzz 28 -0.500028 1 Sb dxx 31 -0.500028 1 Sb dyy 33 -0.500028 1 Sb dzz 4 -0.421456 1 Sb s 3 -0.345744 1 Sb s - + Vector 29 Occ=0.000000D+00 E= 1.435775D-01 - MO Center= 4.8D-15, 2.9D-14, -4.7D-15, r^2= 7.6D+00 + MO Center= -6.8D-15, -1.0D-15, 1.8D-14, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.312209 1 Sb py 17 1.158081 1 Sb py - 14 -0.389231 1 Sb py 19 0.251488 1 Sb px - 16 0.221949 1 Sb px 21 -0.187004 1 Sb pz - 11 0.168350 1 Sb py 18 -0.165039 1 Sb pz - + 21 1.237658 1 Sb pz 18 1.092287 1 Sb pz + 19 -0.412855 1 Sb px 15 -0.367118 1 Sb pz + 16 -0.364362 1 Sb px 20 -0.343312 1 Sb py + 17 -0.302988 1 Sb py 12 0.158785 1 Sb pz + Vector 30 Occ=0.000000D+00 E= 1.435775D-01 - MO Center= 6.5D-15, 1.9D-15, -1.0D-14, r^2= 7.6D+00 + MO Center= 2.1D-14, -7.1D-14, -7.3D-15, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.273404 1 Sb px 16 1.123834 1 Sb px - 13 -0.377721 1 Sb px 21 -0.336568 1 Sb pz - 18 -0.297036 1 Sb pz 20 -0.292015 1 Sb py - 17 -0.257716 1 Sb py 10 0.163372 1 Sb px - + 20 1.286272 1 Sb py 17 1.135190 1 Sb py + 14 -0.381538 1 Sb py 19 -0.321451 1 Sb px + 16 -0.283694 1 Sb px 21 0.249568 1 Sb pz + 18 0.220255 1 Sb pz 11 0.165022 1 Sb py + Vector 31 Occ=0.000000D+00 E= 1.435775D-01 - MO Center= -6.5D-14, -1.6D-14, -1.9D-13, r^2= 7.6D+00 + MO Center= -8.2D-14, -1.3D-14, -2.4D-14, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.293005 1 Sb pz 18 1.141133 1 Sb pz - 15 -0.383535 1 Sb pz 19 0.367838 1 Sb px - 16 0.324633 1 Sb px 12 0.165886 1 Sb pz - - Vector 32 Occ=0.000000D+00 E= 2.340698D-01 - MO Center= 5.2D-15, -4.7D-17, -5.4D-16, r^2= 2.8D+00 + 19 1.243515 1 Sb px 16 1.097456 1 Sb px + 21 0.475424 1 Sb pz 18 0.419582 1 Sb pz + 13 -0.368855 1 Sb px 20 0.218521 1 Sb py + 17 0.192855 1 Sb py 10 0.159537 1 Sb px + + Vector 32 Occ=0.000000D+00 E= 2.340699D-01 + MO Center= 8.0D-15, 1.1D-14, 2.1D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.042208 1 Sb dxx 37 -0.551442 1 Sb dyy - 39 -0.490765 1 Sb dzz 28 -0.334836 1 Sb dxx - 31 0.177165 1 Sb dyy 33 0.157671 1 Sb dzz - - Vector 33 Occ=0.000000D+00 E= 2.340698D-01 - MO Center= 3.0D-16, 5.8D-15, -1.9D-14, r^2= 2.8D+00 + 34 1.003649 1 Sb dxx 37 -0.746947 1 Sb dyy + 28 -0.322448 1 Sb dxx 39 -0.256702 1 Sb dzz + 31 0.239976 1 Sb dyy + + Vector 33 Occ=0.000000D+00 E= 2.340699D-01 + MO Center= 3.1D-15, 9.5D-15, -7.1D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -0.920094 1 Sb dzz 37 0.885062 1 Sb dyy - 33 0.295604 1 Sb dzz 31 -0.284349 1 Sb dyy - - Vector 34 Occ=0.000000D+00 E= 2.340698D-01 - MO Center= 2.1D-15, -1.6D-15, 2.4D-15, r^2= 2.8D+00 + 39 1.010707 1 Sb dzz 37 -0.727664 1 Sb dyy + 33 -0.324716 1 Sb dzz 34 -0.283043 1 Sb dxx + 31 0.233781 1 Sb dyy + + Vector 34 Occ=0.000000D+00 E= 2.340699D-01 + MO Center= 3.3D-16, -3.5D-15, -3.2D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -1.255461 1 Sb dyz 36 1.246844 1 Sb dxz - 32 0.403349 1 Sb dyz 30 -0.400581 1 Sb dxz - 35 0.362589 1 Sb dxy - - Vector 35 Occ=0.000000D+00 E= 2.340698D-01 - MO Center= -1.9D-16, -3.3D-15, 1.5D-15, r^2= 2.8D+00 + 38 1.799070 1 Sb dyz 32 -0.577998 1 Sb dyz + 26 0.194042 1 Sb dyz 36 -0.159678 1 Sb dxz + + Vector 35 Occ=0.000000D+00 E= 2.340699D-01 + MO Center= -1.8D-14, 5.0D-15, 2.1D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.684472 1 Sb dxy 36 -0.635528 1 Sb dxz - 29 -0.541180 1 Sb dxy 30 0.204180 1 Sb dxz - 23 0.181682 1 Sb dxy - - Vector 36 Occ=0.000000D+00 E= 2.340698D-01 - MO Center= 9.4D-16, -2.2D-16, -1.0D-15, r^2= 2.8D+00 + 35 1.564719 1 Sb dxy 36 0.897755 1 Sb dxz + 29 -0.502706 1 Sb dxy 30 -0.288427 1 Sb dxz + 23 0.168765 1 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.340699D-01 + MO Center= 1.1D-15, -3.6D-17, -2.2D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.290410 1 Sb dyz 36 1.141822 1 Sb dxz - 35 0.541624 1 Sb dxy 32 -0.414578 1 Sb dyz - 30 -0.366840 1 Sb dxz 29 -0.174011 1 Sb dxy - + 36 1.559106 1 Sb dxz 35 -0.902112 1 Sb dxy + 30 -0.500903 1 Sb dxz 29 0.289827 1 Sb dxy + 24 0.168160 1 Sb dxz + Vector 37 Occ=0.000000D+00 E= 7.694374D-01 - MO Center= -2.2D-15, -2.4D-16, -1.2D-14, r^2= 4.0D+00 + MO Center= -4.3D-15, -3.0D-15, -2.5D-15, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.766140 1 Sb s 34 -2.599935 1 Sb dxx @@ -71909,117 +86517,118 @@ set dft:direct F 28 -1.038110 1 Sb dxx 31 -1.038110 1 Sb dyy 33 -1.038110 1 Sb dzz 5 0.778752 1 Sb s 4 -0.497103 1 Sb s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 14 Occ=1.000000D+00 E=-1.958449D+01 - MO Center= -8.6D-17, 2.9D-17, -4.4D-18, r^2= 3.1D-02 + MO Center= -9.7D-17, 1.2D-16, 1.1D-16, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.501273 1 Sb dxz 26 -0.710302 1 Sb dyz - 23 0.448478 1 Sb dxy - + 23 1.282343 1 Sb dxy 24 1.142549 1 Sb dxz + Vector 15 Occ=1.000000D+00 E=-5.367783D+00 - MO Center= -1.6D-16, -5.0D-16, 3.3D-16, r^2= 2.1D-01 + MO Center= 1.8D-16, -8.0D-17, 1.0D-16, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.176506 1 Sb s 3 0.694146 1 Sb s 2 -0.264486 1 Sb s - + Vector 16 Occ=1.000000D+00 E=-3.915076D+00 - MO Center= 2.7D-17, -2.4D-16, -1.9D-16, r^2= 2.4D-01 + MO Center= 1.5D-16, 2.7D-16, -7.6D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.911526 1 Sb pz 14 0.729750 1 Sb py - 12 -0.539967 1 Sb pz 11 -0.432288 1 Sb py - 9 -0.158240 1 Sb pz - + 15 1.132620 1 Sb pz 12 -0.670938 1 Sb pz + 13 -0.220464 1 Sb px 14 0.202286 1 Sb py + 9 -0.196622 1 Sb pz + Vector 17 Occ=1.000000D+00 E=-3.915076D+00 - MO Center= -1.1D-16, 9.0D-16, -8.4D-16, r^2= 2.4D-01 + MO Center= -4.9D-16, 2.7D-16, -3.0D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.910868 1 Sb py 15 -0.734739 1 Sb pz - 11 -0.539577 1 Sb py 12 0.435243 1 Sb pz - 8 -0.158126 1 Sb py - + 13 1.081172 1 Sb px 10 -0.640462 1 Sb px + 14 -0.357957 1 Sb py 15 0.274381 1 Sb pz + 11 0.212046 1 Sb py 7 -0.187691 1 Sb px + 12 -0.162537 1 Sb pz + Vector 18 Occ=1.000000D+00 E=-3.915076D+00 - MO Center= 6.8D-16, 2.1D-16, 8.2D-17, r^2= 2.4D-01 + MO Center= -9.9D-17, -3.3D-16, -3.0D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.166442 1 Sb px 10 -0.690973 1 Sb px - 7 -0.202494 1 Sb px - + 14 1.096949 1 Sb py 11 -0.649808 1 Sb py + 13 0.393464 1 Sb px 10 -0.233079 1 Sb px + 8 -0.190430 1 Sb py + Vector 19 Occ=1.000000D+00 E=-1.448893D+00 - MO Center= 9.2D-16, -5.4D-16, -6.5D-16, r^2= 3.4D-01 + MO Center= -8.1D-16, 1.2D-15, 5.9D-16, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.582008 1 Sb dxz 32 -0.951440 1 Sb dyz - 24 -0.581966 1 Sb dxz 26 0.350002 1 Sb dyz - + 29 1.621139 1 Sb dxy 30 0.881929 1 Sb dxz + 23 -0.596361 1 Sb dxy 24 -0.324431 1 Sb dxz + Vector 20 Occ=1.000000D+00 E=-1.448893D+00 - MO Center= -7.3D-17, -1.2D-16, 4.0D-16, r^2= 3.4D-01 + MO Center= -6.8D-17, 7.1D-17, -1.1D-16, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.563612 1 Sb dyz 30 0.943331 1 Sb dxz - 26 -0.575199 1 Sb dyz 24 -0.347019 1 Sb dxz - 29 0.271167 1 Sb dxy - + 30 1.620246 1 Sb dxz 29 -0.878144 1 Sb dxy + 24 -0.596032 1 Sb dxz 23 0.323039 1 Sb dxy + Vector 21 Occ=1.000000D+00 E=-1.448893D+00 - MO Center= 5.4D-17, -1.3D-16, 7.0D-18, r^2= 3.4D-01 + MO Center= 5.2D-18, 3.6D-17, -5.7D-17, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.826050 1 Sb dxy 23 -0.671740 1 Sb dxy - 32 -0.241176 1 Sb dyz - + 32 1.842265 1 Sb dyz 26 -0.677706 1 Sb dyz + Vector 22 Occ=1.000000D+00 E=-1.448893D+00 - MO Center= -2.3D-16, -7.4D-18, -2.3D-18, r^2= 3.4D-01 + MO Center= 1.2D-16, 4.4D-16, 2.6D-16, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.925852 1 Sb dxx 31 -0.920277 1 Sb dyy - 22 -0.340589 1 Sb dxx 25 0.338538 1 Sb dyy - + 31 1.056739 1 Sb dyy 28 -0.648988 1 Sb dxx + 33 -0.407751 1 Sb dzz 25 -0.388738 1 Sb dyy + 22 0.238740 1 Sb dxx + Vector 23 Occ=1.000000D+00 E=-1.448893D+00 - MO Center= -1.0D-16, 2.0D-17, -9.4D-17, r^2= 3.4D-01 + MO Center= 1.2D-16, -2.5D-17, -1.0D-16, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.065863 1 Sb dzz 31 -0.537759 1 Sb dyy - 28 -0.528104 1 Sb dxx 27 -0.392094 1 Sb dzz - 25 0.197823 1 Sb dyy 22 0.194271 1 Sb dxx - + 33 0.984802 1 Sb dzz 28 -0.845523 1 Sb dxx + 27 -0.362274 1 Sb dzz 22 0.311039 1 Sb dxx + Vector 24 Occ=1.000000D+00 E=-4.339576D-01 - MO Center= -1.2D-16, -7.2D-16, 3.8D-16, r^2= 1.7D+00 + MO Center= -2.0D-16, 2.8D-16, 9.0D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.634193 1 Sb s 4 0.555787 1 Sb s 6 0.471975 1 Sb s 3 0.238007 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-9.007887D-02 - MO Center= -1.6D-15, -2.6D-15, 2.3D-15, r^2= 3.2D+00 + + Vector 25 Occ=0.000000D+00 E=-9.007883D-02 + MO Center= -3.7D-15, 1.6D-14, 7.6D-14, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.546266 1 Sb px 18 -0.523389 1 Sb pz - 13 -0.286726 1 Sb px 19 -0.279462 1 Sb px - 15 0.274718 1 Sb pz 21 0.267758 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-9.007887D-02 - MO Center= -6.5D-15, -1.3D-15, 2.9D-15, r^2= 3.2D+00 + 18 0.754036 1 Sb pz 15 -0.395780 1 Sb pz + 21 -0.385753 1 Sb pz 12 0.179283 1 Sb pz + + Vector 26 Occ=0.000000D+00 E=-9.007883D-02 + MO Center= 5.8D-15, -7.6D-16, 1.7D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.545989 1 Sb pz 16 0.528234 1 Sb px - 15 -0.286580 1 Sb pz 21 -0.279320 1 Sb pz - 13 -0.277261 1 Sb px 19 -0.270237 1 Sb px - - Vector 27 Occ=0.000000D+00 E=-9.007887D-02 - MO Center= 1.1D-14, -4.6D-14, 1.2D-15, r^2= 3.2D+00 + 17 0.669961 1 Sb py 14 -0.351651 1 Sb py + 16 -0.350970 1 Sb px 20 -0.342742 1 Sb py + 13 0.184218 1 Sb px 19 0.179551 1 Sb px + 11 0.159293 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-9.007883D-02 + MO Center= 1.7D-15, 5.4D-16, 2.5D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.755685 1 Sb py 14 -0.396646 1 Sb py - 20 -0.386598 1 Sb py 11 0.179675 1 Sb py - + 16 0.668770 1 Sb px 17 0.357362 1 Sb py + 13 -0.351026 1 Sb px 19 -0.342133 1 Sb px + 14 -0.187573 1 Sb py 20 -0.182821 1 Sb py + 10 0.159010 1 Sb px + Vector 28 Occ=0.000000D+00 E= 1.455380D-01 - MO Center= 2.5D-14, 3.1D-15, 6.3D-14, r^2= 6.3D+00 + MO Center= 2.1D-13, 3.0D-13, 3.0D-13, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.061303 1 Sb s 5 -1.891160 1 Sb s @@ -72027,75 +86636,72 @@ set dft:direct F 39 -1.264255 1 Sb dzz 28 -0.511718 1 Sb dxx 31 -0.511718 1 Sb dyy 33 -0.511718 1 Sb dzz 4 -0.440701 1 Sb s 3 -0.347563 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.898524D-01 - MO Center= -3.3D-14, 1.5D-14, -2.5D-14, r^2= 7.0D+00 + + Vector 29 Occ=0.000000D+00 E= 1.898529D-01 + MO Center= 1.5D-16, -9.4D-16, -3.0D-13, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.911655 1 Sb pz 18 0.889748 1 Sb pz - 19 0.889863 1 Sb px 16 0.868479 1 Sb px - 20 -0.322557 1 Sb py 17 -0.314806 1 Sb py - 15 -0.309961 1 Sb pz 13 -0.302552 1 Sb px - - Vector 30 Occ=0.000000D+00 E= 1.898524D-01 - MO Center= 1.7D-15, -1.5D-14, -7.7D-15, r^2= 7.0D+00 + 21 1.314158 1 Sb pz 18 1.282578 1 Sb pz + 15 -0.446811 1 Sb pz 12 0.194115 1 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.898529D-01 + MO Center= 3.0D-14, -3.1D-14, -2.8D-15, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.232192 1 Sb py 17 1.202582 1 Sb py - 21 0.456376 1 Sb pz 18 0.445410 1 Sb pz - 14 -0.418943 1 Sb py 11 0.182008 1 Sb py - 15 -0.155167 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.898524D-01 - MO Center= 1.8D-14, 1.2D-15, -1.3D-14, r^2= 7.0D+00 + 19 0.960266 1 Sb px 16 0.937190 1 Sb px + 20 -0.897164 1 Sb py 17 -0.875604 1 Sb py + 13 -0.326489 1 Sb px 14 0.305034 1 Sb py + + Vector 31 Occ=0.000000D+00 E= 1.898529D-01 + MO Center= -2.3D-13, -2.5D-13, 2.1D-15, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.966810 1 Sb px 16 0.943577 1 Sb px - 21 -0.829228 1 Sb pz 18 -0.809302 1 Sb pz - 13 -0.328714 1 Sb px 20 0.323533 1 Sb py - 17 0.315759 1 Sb py 15 0.281936 1 Sb pz - + 20 0.960264 1 Sb py 17 0.937189 1 Sb py + 19 0.897164 1 Sb px 16 0.875604 1 Sb px + 14 -0.326488 1 Sb py 13 -0.305034 1 Sb px + Vector 32 Occ=0.000000D+00 E= 3.110439D-01 - MO Center= 3.9D-15, 2.4D-14, -1.9D-14, r^2= 2.8D+00 + MO Center= 8.3D-15, -4.2D-15, -6.9D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.041935 1 Sb dzz 37 -0.560388 1 Sb dyy - 34 -0.481546 1 Sb dxx 33 -0.323892 1 Sb dzz - 31 0.174200 1 Sb dyy - + 39 1.018960 1 Sb dzz 34 -0.702004 1 Sb dxx + 33 -0.316750 1 Sb dzz 37 -0.316955 1 Sb dyy + 28 0.218222 1 Sb dxx + Vector 33 Occ=0.000000D+00 E= 3.110439D-01 - MO Center= -2.6D-15, 1.5D-14, -1.5D-17, r^2= 2.8D+00 + MO Center= -4.8D-15, -8.1D-16, 7.1D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.925102 1 Sb dxx 37 -0.879582 1 Sb dyy - 28 -0.287573 1 Sb dxx 31 0.273424 1 Sb dyy - + 37 0.993599 1 Sb dyy 34 -0.771291 1 Sb dxx + 31 -0.308866 1 Sb dyy 28 0.239761 1 Sb dxx + 39 -0.222308 1 Sb dzz + Vector 34 Occ=0.000000D+00 E= 3.110439D-01 - MO Center= 3.6D-16, 1.6D-16, 9.4D-16, r^2= 2.8D+00 + MO Center= -5.4D-15, -1.1D-16, -7.1D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.346839 1 Sb dxz 38 1.192519 1 Sb dyz - 30 -0.418673 1 Sb dxz 32 -0.370702 1 Sb dyz - 35 -0.164385 1 Sb dxy - + 36 1.715096 1 Sb dxz 35 -0.549165 1 Sb dxy + 30 -0.533148 1 Sb dxz 24 0.178368 1 Sb dxz + 29 0.170711 1 Sb dxy + Vector 35 Occ=0.000000D+00 E= 3.110439D-01 - MO Center= -9.1D-15, 5.4D-15, 8.1D-15, r^2= 2.8D+00 + MO Center= 2.4D-15, -9.5D-15, 2.9D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.090255 1 Sb dxy 36 1.027092 1 Sb dxz - 38 -1.009716 1 Sb dyz 29 -0.338912 1 Sb dxy - 30 -0.319278 1 Sb dxz 32 0.313876 1 Sb dyz - + 38 -1.276827 1 Sb dyz 35 1.182660 1 Sb dxy + 36 0.483868 1 Sb dxz 32 0.396909 1 Sb dyz + 29 -0.367637 1 Sb dxy 30 -0.150413 1 Sb dxz + Vector 36 Occ=0.000000D+00 E= 3.110439D-01 - MO Center= -1.7D-15, 6.1D-16, -4.2D-15, r^2= 2.8D+00 + MO Center= -3.6D-15, -4.8D-15, -2.9D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.430881 1 Sb dxy 38 0.906351 1 Sb dyz - 36 -0.627859 1 Sb dxz 29 -0.444798 1 Sb dxy - 32 -0.281745 1 Sb dyz 30 0.195174 1 Sb dxz - + 38 1.269980 1 Sb dyz 35 1.250133 1 Sb dxy + 32 -0.394781 1 Sb dyz 29 -0.388612 1 Sb dxy + 36 0.295664 1 Sb dxz + Vector 37 Occ=0.000000D+00 E= 8.059576D-01 - MO Center= -6.1D-15, 1.3D-15, -8.5D-15, r^2= 4.0D+00 + MO Center= -9.7D-15, -1.5D-14, -1.1D-14, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.749051 1 Sb s 34 -2.597301 1 Sb dxx @@ -72103,52 +86709,154 @@ set dft:direct F 28 -1.035341 1 Sb dxx 31 -1.035341 1 Sb dyy 33 -1.035341 1 Sb dzz 5 0.770465 1 Sb s 4 -0.500865 1 Sb s - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 9 8 7 10 - overlap 1.000 1.000 0.763 0.655 0.892 1.000 0.924 0.995 0.929 0.984 + beta 1 2 5 4 5 6 9 8 7 10 + overlap 1.000 1.000 0.702 0.730 0.689 1.000 0.879 0.865 0.900 0.732 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 15 16 17 18 20 21 - overlap 0.984 0.855 0.794 0.911 1.000 0.897 0.794 0.836 0.886 0.991 + beta 11 13 12 14 15 16 18 17 20 19 + overlap 0.732 0.865 0.828 0.921 1.000 0.899 0.736 0.758 0.826 0.833 alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 22 23 24 25 26 27 28 30 31 - overlap 0.879 0.976 0.976 1.000 0.943 0.965 0.965 1.000 0.856 0.794 + beta 21 22 23 24 25 27 26 28 29 30 + overlap 0.882 0.954 0.954 1.000 0.803 0.727 0.838 1.000 0.912 0.820 alpha 31 32 33 34 35 36 37 38 39 - beta 29 33 32 35 36 34 37 38 39 - overlap 0.824 0.902 0.902 0.902 0.821 0.916 1.000 1.000 1.000 + beta 31 33 32 35 36 34 37 38 39 + overlap 0.744 0.894 0.894 0.732 0.716 0.977 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7508 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 0.0 0.0 0.0 3.09E-4 3.09E-4 3.11E-4 5.18E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +dft: xc 6 6 6 1.7 1.7 1.7 1.7 1.7 1.7 0.28 0.0 0.0 0.0 +dft:xcrho 48 61 78 0.17 0.18 0.18 0.17 0.18 0.18 2.33E-3 0.0 0.0 0.0 +dft:tabcd 48 61 78 0.24 0.25 0.25 0.24 0.24 0.25 3.21E-3 0.0 0.0 0.0 +dft:ebf 48 61 78 5.90E-2 6.42E-2 6.90E-2 6.12E-2 6.39E-2 6.66E-2 8.54E-4 0.0 0.0 0.0 +dft:excf 48 61 78 5.60E-2 5.85E-2 6.20E-2 5.64E-2 6.00E-2 6.23E-2 7.99E-4 0.0 0.0 0.0 +dft:diag 13 13 13 2.00E-3 3.25E-3 4.00E-3 3.36E-3 3.36E-3 3.37E-3 2.59E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.94E-5 5.28E-5 5.51E-5 9.18E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.00E-3 2.00E-3 1.93E-3 1.93E-3 1.93E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 5.00E-3 5.00E-3 5.00E-3 6.12E-3 6.13E-3 6.13E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.7 1.7 1.7 1.7 1.7 1.7 0.28 0.0 0.0 0.0 +dft:dgemm 91 91 91 6.00E-3 6.00E-3 6.00E-3 5.68E-3 5.78E-3 5.82E-3 6.39E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 5.00E-3 5.50E-3 6.00E-3 7.24E-3 7.26E-3 7.28E-3 7.28E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.8 1.9 1.9 1.9 1.9 1.9 1.9 0.0 0.0 0.0 +dft:total 1 1 1 1.9 1.9 1.9 1.9 1.9 1.9 1.9 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.94D+02 + with a timing overhead of 1.97D-04s - Task times cpu: 16.2s wall: 16.2s - - + Task times cpu: 1.9s wall: 1.9s + + NWChem Input Module ------------------- - - - + + + *** HVD: SHIT + 1 F F T T F 0.000000 1.000000 + 2 F F F F F 0.000000 0.000000 + 3 F F F F F 0.000000 0.000000 + 4 F F F F F 0.000000 0.000000 + 5 F F F F F 0.000000 0.000000 + 6 T F F F F 1.000000 0.000000 + 7 F F F F F 0.000000 0.000000 + 8 F F F F F 0.000000 0.000000 + 9 F F F F F 0.000000 0.000000 + 10 F F F F F 0.000000 0.000000 + 11 F F F F F 0.000000 0.000000 + 12 F T F F F 1.000000 0.000000 + 13 F F F F F 0.000000 0.000000 + 14 F F F F F 0.000000 0.000000 + 15 F F F F F 0.000000 0.000000 + 16 F F F F F 0.000000 0.000000 + 17 F F F F F 0.000000 0.000000 + 18 F F F F F 0.000000 0.000000 + 19 F F F F F 0.000000 0.000000 + 20 F F F F F 0.000000 0.000000 + 21 F F F F F 0.000000 0.000000 + 22 F F F F F 0.000000 0.000000 + 23 F F F F F 0.000000 0.000000 + 24 F F F F F 0.000000 0.000000 + 25 F F F F F 0.000000 0.000000 + 26 F F F F F 0.000000 0.000000 + 27 F F F F F 0.000000 0.000000 + 28 F F F F F 0.000000 0.000000 + 29 F F F F F 0.000000 0.000000 + 30 F F F F F 0.000000 0.000000 + 31 F F F F F 0.000000 0.000000 + 32 F F F F F 0.000000 0.000000 + 33 F F F F F 0.000000 0.000000 + 34 F F F F F 0.000000 0.000000 + 35 F F F F F 0.000000 0.000000 + 36 F F F F F 0.000000 0.000000 + 37 F F F F F 0.000000 0.000000 + 38 F F F F F 0.000000 0.000000 + 39 F F F F F 0.000000 0.000000 + 40 F F F F F 0.000000 0.000000 + 41 F F F F F 0.000000 0.000000 + 42 F F F F F 0.000000 0.000000 + 43 F F F F F 0.000000 0.000000 + 44 F F F F F 0.000000 0.000000 + 45 F F F F F 0.000000 0.000000 + 46 F F F F F 0.000000 0.000000 + 47 F F F F F 0.000000 0.000000 + 48 F F F F F 0.000000 0.000000 + 49 F F F F F 0.000000 0.000000 + 50 F F F F F 0.000000 0.000000 + 51 F F F F F 0.000000 0.000000 + 52 F F F F F 0.000000 0.000000 + 53 F F F F F 0.000000 0.000000 + 54 F F F F F 0.000000 0.000000 + 55 F F F F F 0.000000 0.000000 + 56 F F F F F 0.000000 0.000000 + 57 F F F F F 0.000000 0.000000 + 58 F F F F F 0.000000 0.000000 + 59 F F F F F 0.000000 0.000000 + 60 F F F F F 0.000000 0.000000 + 61 F F F F F 0.000000 0.000000 + 62 F F F F F 0.000000 0.000000 + 63 F F T T T 0.000000 1.000000 + NWChem DFT Module ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -72167,19 +86875,22 @@ set dft:direct F Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12h(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + Range-Separation Parameters --------------------------- Alpha : 0.25 Beta : 0.11 Gamma : 0.49 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: medium @@ -72191,7 +86902,7 @@ set dft:direct F Grid pruning is: on Number of quadrature shells: 123 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -72206,7 +86917,7 @@ set dft:direct F dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -72215,31 +86926,12 @@ set dft:direct F XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - ================================== - === Current Density Functional === - ================================== - - 1.00000000 Hartree-Fock Exchange - 1.00000000 CAM-S12h (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) - GRIMME D3 Correction type - 0.00000000 C6 coefficient - 0.37999939 C8 coefficient - 1.08034183 Cr,6 coefficient - 0.00000000 Cr,8 coefficient - 14.00000000 Alpha damping parameter - - Range-Separation Parameters - --------------------------- - Alpha : 0.25 - Beta : 0.11 - Gamma : 0.49 - Short-Range HF : F - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -6312.62469178 - + Non-variational initial energy ------------------------------ @@ -72248,154 +86940,166 @@ set dft:direct F 2-e energy = 2378.755459 HOMO = -0.153665 LUMO = -0.153665 + + Time after variat. SCF: 194.7 + Time prior to 1st pass: 194.7 - Time after variat. SCF: 2620.6 - Time prior to 1st pass: 2620.6 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/nwxc_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. recs in file = ********* + Max. records in memory = 8 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12774753 + Heap Space remaining (MW): 13.01 13008244 Stack Space remaining (MW): 13.11 13106786 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -6315.1594699522 -6.32D+03 1.48D-02 2.31D-01 2623.2 + d= 0,ls=0.0,diis 1 -6315.1594698929 -6.32D+03 1.48D-02 2.31D-01 195.0 6.51D-03 2.26D-01 - d= 0,ls=0.0,diis 2 -6315.1744230267 -1.50D-02 2.97D-03 1.97D-03 2625.7 + d= 0,ls=0.0,diis 2 -6315.1744225553 -1.50D-02 2.97D-03 1.97D-03 195.3 2.56D-03 1.28D-03 - d= 0,ls=0.0,diis 3 -6315.1752384334 -8.15D-04 9.28D-04 2.44D-04 2628.3 + d= 0,ls=0.0,diis 3 -6315.1752384795 -8.16D-04 9.28D-04 2.44D-04 195.6 6.28D-04 2.34D-04 - d= 0,ls=0.0,diis 4 -6315.1753458633 -1.07D-04 5.94D-05 2.48D-07 2630.9 - 9.24D-05 2.59D-07 - d= 0,ls=0.0,diis 5 -6315.1753462998 -4.36D-07 6.24D-06 6.10D-09 2633.4 + d= 0,ls=0.0,diis 4 -6315.1753458640 -1.07D-04 5.93D-05 2.47D-07 195.8 + 9.25D-05 2.59D-07 + d= 0,ls=0.0,diis 5 -6315.1753462997 -4.36D-07 6.24D-06 6.08D-09 196.1 1.94D-05 1.19D-08 - d= 0,ls=0.0,diis 6 -6315.1753463106 -1.09D-08 4.06D-07 2.17D-11 2636.0 - 1.00D-06 1.48D-11 + d= 0,ls=0.0,diis 6 -6315.1753463106 -1.09D-08 4.05D-07 2.14D-11 196.4 + 1.00D-06 1.49D-11 + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T + HVD2: disp = F T - Total DFT energy = -6315.175346310645 - One electron energy = -8692.578115852704 - Coulomb energy = 2543.498268314618 - Exchange-Corr. energy = -166.095498772559 + Total DFT energy = -6315.175346310602 + One electron energy = -8692.578116585790 + Coulomb energy = 2543.498269070729 + Exchange-Corr. energy = -166.095498795542 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 51.000000069763 - Total iterative time = 15.4s - + Total iterative time = 1.7s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 14 Occ=1.000000D+00 E=-1.971262D+01 - MO Center= 2.3D-16, 8.2D-18, 5.4D-16, r^2= 3.1D-02 + MO Center= 5.0D-16, -7.2D-17, -1.8D-16, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.905197 1 Sb dxx 27 -0.788197 1 Sb dzz - 23 -0.187924 1 Sb dxy - + 22 0.958487 1 Sb dxx 27 -0.696418 1 Sb dzz + 25 -0.262069 1 Sb dyy + Vector 15 Occ=1.000000D+00 E=-5.391245D+00 - MO Center= -1.1D-16, -4.2D-16, -1.9D-17, r^2= 2.1D-01 + MO Center= 1.7D-17, -2.8D-17, -1.4D-16, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.189988 1 Sb s 3 0.696797 1 Sb s 2 -0.263252 1 Sb s - + Vector 16 Occ=1.000000D+00 E=-3.923053D+00 - MO Center= 3.1D-17, 4.5D-16, -7.4D-17, r^2= 2.4D-01 + MO Center= 1.4D-16, -1.5D-16, -4.0D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.140580 1 Sb py 11 -0.674517 1 Sb py - 15 0.247368 1 Sb pz 8 -0.197478 1 Sb py - + 13 0.946893 1 Sb px 15 -0.603585 1 Sb pz + 10 -0.559974 1 Sb px 12 0.356949 1 Sb pz + 14 0.333184 1 Sb py 11 -0.197039 1 Sb py + 7 -0.163943 1 Sb px + Vector 17 Occ=1.000000D+00 E=-3.923053D+00 - MO Center= 3.8D-16, 6.6D-17, -1.1D-16, r^2= 2.4D-01 + MO Center= -2.5D-16, -3.2D-18, -6.1D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.161933 1 Sb px 10 -0.687145 1 Sb px - 7 -0.201175 1 Sb px - + 15 1.003376 1 Sb pz 12 -0.593377 1 Sb pz + 13 0.557809 1 Sb px 10 -0.329878 1 Sb px + 14 0.232417 1 Sb py 9 -0.173722 1 Sb pz + Vector 18 Occ=1.000000D+00 E=-3.923053D+00 - MO Center= 1.2D-16, -1.0D-16, -1.1D-16, r^2= 2.4D-01 + MO Center= 7.6D-17, 4.3D-16, -2.6D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.141593 1 Sb pz 12 -0.675116 1 Sb pz - 14 -0.238061 1 Sb py 9 -0.197653 1 Sb pz - + 14 1.098592 1 Sb py 11 -0.649686 1 Sb py + 13 -0.405186 1 Sb px 10 0.239619 1 Sb px + 8 -0.190208 1 Sb py + Vector 19 Occ=1.000000D+00 E=-1.447413D+00 - MO Center= 4.6D-16, -1.2D-16, -5.3D-16, r^2= 3.5D-01 + MO Center= 7.6D-16, 2.8D-16, -1.6D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.060156 1 Sb dyy 33 -0.565744 1 Sb dzz - 28 -0.494412 1 Sb dxx 25 -0.390006 1 Sb dyy - 27 0.208123 1 Sb dzz 22 0.181882 1 Sb dxx - + 28 1.030690 1 Sb dxx 31 -0.735974 1 Sb dyy + 22 -0.379166 1 Sb dxx 33 -0.294716 1 Sb dzz + 25 0.270747 1 Sb dyy + Vector 20 Occ=1.000000D+00 E=-1.447413D+00 - MO Center= 4.4D-16, 1.2D-17, -1.6D-16, r^2= 3.5D-01 + MO Center= -5.4D-16, 1.4D-15, 9.6D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.939158 1 Sb dxx 33 -0.898399 1 Sb dzz - 22 -0.345493 1 Sb dxx 27 0.330499 1 Sb dzz - + 33 1.017517 1 Sb dzz 31 -0.761669 1 Sb dyy + 27 -0.374320 1 Sb dzz 25 0.280199 1 Sb dyy + 28 -0.255848 1 Sb dxx + Vector 21 Occ=1.000000D+00 E=-1.447413D+00 - MO Center= 3.0D-17, -2.7D-16, 5.0D-16, r^2= 3.5D-01 + MO Center= 8.5D-16, -5.5D-16, 1.7D-15, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.833944 1 Sb dyz 26 -0.674663 1 Sb dyz - + 30 1.573201 1 Sb dxz 32 -0.932161 1 Sb dyz + 24 -0.578742 1 Sb dxz 26 0.342919 1 Sb dyz + 29 -0.187590 1 Sb dxy + Vector 22 Occ=1.000000D+00 E=-1.447413D+00 - MO Center= 3.0D-16, 3.9D-16, 1.0D-16, r^2= 3.5D-01 + MO Center= 2.1D-16, 1.6D-15, -1.2D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.744501 1 Sb dxy 23 -0.641759 1 Sb dxy - 30 0.580267 1 Sb dxz 24 -0.213466 1 Sb dxz - + 32 1.492521 1 Sb dyz 30 0.942131 1 Sb dxz + 26 -0.549062 1 Sb dyz 29 0.511912 1 Sb dxy + 24 -0.346587 1 Sb dxz 23 -0.188320 1 Sb dxy + Vector 23 Occ=1.000000D+00 E=-1.447413D+00 - MO Center= -2.7D-15, -9.4D-16, 2.2D-15, r^2= 3.5D-01 + MO Center= 1.3D-15, -2.5D-15, -1.7D-16, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.740743 1 Sb dxz 24 -0.640377 1 Sb dxz - 29 -0.576240 1 Sb dxy 23 0.211985 1 Sb dxy - + 29 1.754272 1 Sb dxy 23 -0.645354 1 Sb dxy + 32 -0.531854 1 Sb dyz 26 0.195656 1 Sb dyz + Vector 24 Occ=1.000000D+00 E=-5.478309D-01 - MO Center= -1.8D-15, 2.0D-15, -1.3D-15, r^2= 1.7D+00 + MO Center= -1.9D-16, -1.1D-15, -2.7D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.663668 1 Sb s 4 0.484331 1 Sb s 6 0.416966 1 Sb s 3 0.232386 1 Sb s - + Vector 25 Occ=1.000000D+00 E=-2.558569D-01 - MO Center= 2.3D-15, 4.2D-14, 4.8D-15, r^2= 2.7D+00 + MO Center= 6.1D-15, 2.5D-14, -1.9D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.867760 1 Sb py 14 -0.432422 1 Sb py - 20 -0.238695 1 Sb py 16 -0.213860 1 Sb px - 11 0.194860 1 Sb py - + 18 0.808160 1 Sb pz 15 -0.402722 1 Sb pz + 17 0.380061 1 Sb py 21 -0.222300 1 Sb pz + 14 -0.189392 1 Sb py 12 0.181476 1 Sb pz + Vector 26 Occ=1.000000D+00 E=-2.558569D-01 - MO Center= 1.2D-14, -3.5D-15, 7.1D-15, r^2= 2.7D+00 + MO Center= -5.1D-15, -9.5D-15, -2.7D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.637445 1 Sb pz 16 0.609451 1 Sb px - 15 -0.317651 1 Sb pz 13 -0.303701 1 Sb px - 21 -0.175342 1 Sb pz 19 -0.167642 1 Sb px - + 17 0.655269 1 Sb py 16 0.536887 1 Sb px + 14 -0.326533 1 Sb py 18 -0.284901 1 Sb pz + 13 -0.267541 1 Sb px 20 -0.180245 1 Sb py + Vector 27 Occ=1.000000D+00 E=-2.558569D-01 - MO Center= 2.5D-15, -7.7D-15, 2.3D-14, r^2= 2.7D+00 + MO Center= 1.4D-14, 3.2D-15, -1.3D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.626424 1 Sb pz 16 0.617760 1 Sb px - 15 0.312159 1 Sb pz 13 -0.307842 1 Sb px - 21 0.172310 1 Sb pz 19 -0.169927 1 Sb px - 17 0.157352 1 Sb py - + 16 0.713667 1 Sb px 17 -0.474311 1 Sb py + 13 -0.355634 1 Sb px 18 0.253975 1 Sb pz + 14 0.236358 1 Sb py 19 -0.196308 1 Sb px + 10 0.160257 1 Sb px + Vector 28 Occ=0.000000D+00 E= 1.091920D-01 - MO Center= 7.1D-14, -9.6D-16, 8.4D-14, r^2= 6.2D+00 + MO Center= -1.2D-13, -1.2D-13, -7.4D-14, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.021159 1 Sb s 5 -1.905623 1 Sb s @@ -72403,70 +87107,75 @@ set dft:direct F 39 -1.244663 1 Sb dzz 28 -0.492744 1 Sb dxx 31 -0.492744 1 Sb dyy 33 -0.492744 1 Sb dzz 4 -0.413719 1 Sb s 3 -0.345549 1 Sb s - + Vector 29 Occ=0.000000D+00 E= 1.446029D-01 - MO Center= -8.4D-17, -1.4D-15, -3.7D-16, r^2= 7.6D+00 + MO Center= 3.5D-14, -2.2D-14, 3.8D-16, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.347442 1 Sb py 17 1.192810 1 Sb py - 14 -0.401193 1 Sb py 11 0.173308 1 Sb py - + 19 1.139587 1 Sb px 16 1.008809 1 Sb px + 20 -0.720552 1 Sb py 17 -0.637862 1 Sb py + 13 -0.339306 1 Sb px 14 0.214540 1 Sb py + Vector 30 Occ=0.000000D+00 E= 1.446029D-01 - MO Center= -4.3D-15, 1.7D-14, -1.1D-13, r^2= 7.6D+00 + MO Center= 5.7D-14, 1.4D-13, 8.4D-14, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.347577 1 Sb pz 18 1.192929 1 Sb pz - 15 -0.401233 1 Sb pz 12 0.173325 1 Sb pz - + 20 1.026707 1 Sb py 17 0.908882 1 Sb py + 19 0.654354 1 Sb px 16 0.579260 1 Sb px + 21 0.579356 1 Sb pz 18 0.512869 1 Sb pz + 14 -0.305696 1 Sb py 13 -0.194830 1 Sb px + 15 -0.172500 1 Sb pz + Vector 31 Occ=0.000000D+00 E= 1.446029D-01 - MO Center= -6.6D-14, 5.1D-15, -2.1D-15, r^2= 7.6D+00 + MO Center= 1.0D-14, -6.1D-15, -5.0D-15, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.346916 1 Sb px 16 1.192344 1 Sb px - 13 -0.401036 1 Sb px 10 0.173240 1 Sb px - + 21 1.217457 1 Sb pz 18 1.077742 1 Sb pz + 20 -0.494607 1 Sb py 17 -0.437846 1 Sb py + 15 -0.362491 1 Sb pz 19 -0.301862 1 Sb px + 16 -0.267220 1 Sb px 12 0.156589 1 Sb pz + Vector 32 Occ=0.000000D+00 E= 2.372176D-01 - MO Center= -1.6D-14, -4.6D-15, 5.6D-15, r^2= 2.8D+00 + MO Center= -7.8D-15, -3.0D-14, 1.0D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.033821 1 Sb dxx 39 -0.634937 1 Sb dzz - 37 -0.398884 1 Sb dyy 28 -0.333869 1 Sb dxx - 33 0.205051 1 Sb dzz - + 37 1.019338 1 Sb dyy 34 -0.700015 1 Sb dxx + 31 -0.329192 1 Sb dyy 39 -0.319323 1 Sb dzz + 28 0.226068 1 Sb dxx + Vector 33 Occ=0.000000D+00 E= 2.372176D-01 - MO Center= -3.8D-15, -4.4D-14, -8.9D-15, r^2= 2.8D+00 + MO Center= 6.9D-15, -8.9D-16, 2.9D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.963458 1 Sb dyy 39 -0.827172 1 Sb dzz - 31 -0.311146 1 Sb dyy 33 0.267133 1 Sb dzz - + 39 0.992669 1 Sb dzz 34 -0.772877 1 Sb dxx + 33 -0.320579 1 Sb dzz 28 0.249598 1 Sb dxx + 37 -0.219792 1 Sb dyy + Vector 34 Occ=0.000000D+00 E= 2.372176D-01 - MO Center= 6.1D-17, -2.9D-16, 5.3D-16, r^2= 2.8D+00 + MO Center= -6.7D-15, 1.7D-16, 2.5D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.507779 1 Sb dxz 38 0.981257 1 Sb dyz - 30 -0.486932 1 Sb dxz 32 -0.316894 1 Sb dyz - 24 0.163498 1 Sb dxz 35 -0.160665 1 Sb dxy - + 36 1.798950 1 Sb dxz 30 -0.580965 1 Sb dxz + 24 0.195072 1 Sb dxz 38 -0.158123 1 Sb dyz + Vector 35 Occ=0.000000D+00 E= 2.372176D-01 - MO Center= 6.3D-15, -4.5D-15, -2.4D-15, r^2= 2.8D+00 + MO Center= 5.6D-15, 8.9D-15, -7.7D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.419936 1 Sb dyz 36 -0.980854 1 Sb dxz - 35 -0.532713 1 Sb dxy 32 -0.458564 1 Sb dyz - 30 0.316764 1 Sb dxz 29 0.172038 1 Sb dxy - 26 0.153973 1 Sb dyz - + 38 1.413593 1 Sb dyz 35 -1.119187 1 Sb dxy + 32 -0.456515 1 Sb dyz 29 0.361438 1 Sb dxy + 26 0.153285 1 Sb dyz + Vector 36 Occ=0.000000D+00 E= 2.372176D-01 - MO Center= 1.3D-15, 2.3D-15, 3.5D-16, r^2= 2.8D+00 + MO Center= -1.8D-15, 1.9D-15, -1.3D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.718278 1 Sb dxy 29 -0.554913 1 Sb dxy - 38 0.531970 1 Sb dyz 23 0.186324 1 Sb dxy - 32 -0.171798 1 Sb dyz 36 -0.163109 1 Sb dxz - + 35 1.417267 1 Sb dxy 38 1.113028 1 Sb dyz + 29 -0.457702 1 Sb dxy 32 -0.359449 1 Sb dyz + 23 0.153684 1 Sb dxy + Vector 37 Occ=0.000000D+00 E= 7.669282D-01 - MO Center= -2.2D-15, 5.4D-16, -3.1D-15, r^2= 4.1D+00 + MO Center= 6.7D-15, 4.9D-15, -1.5D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.788212 1 Sb s 34 -2.607018 1 Sb dxx @@ -72474,122 +87183,117 @@ set dft:direct F 28 -1.045907 1 Sb dxx 31 -1.045907 1 Sb dyy 33 -1.045907 1 Sb dzz 5 0.774561 1 Sb s 4 -0.511094 1 Sb s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 14 Occ=1.000000D+00 E=-1.971017D+01 - MO Center= -1.1D-16, -3.3D-17, -9.2D-17, r^2= 3.1D-02 + MO Center= 3.5D-16, 1.9D-16, 9.7D-17, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.960295 1 Sb dxx 27 -0.678585 1 Sb dzz - 25 -0.281709 1 Sb dyy 24 -0.151727 1 Sb dxz - + 23 1.213971 1 Sb dxy 26 0.861302 1 Sb dyz + 25 0.446085 1 Sb dyy 24 0.339023 1 Sb dxz + 27 -0.313061 1 Sb dzz + Vector 15 Occ=1.000000D+00 E=-5.382959D+00 - MO Center= 1.7D-17, -7.1D-17, -8.2D-17, r^2= 2.1D-01 + MO Center= 8.4D-17, 3.8D-17, 9.7D-16, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.182526 1 Sb s 3 0.696029 1 Sb s 2 -0.263146 1 Sb s - + Vector 16 Occ=1.000000D+00 E=-3.913917D+00 - MO Center= 5.6D-17, -6.0D-16, 7.3D-17, r^2= 2.4D-01 + MO Center= 6.7D-17, -5.0D-16, -7.8D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.905037 1 Sb px 14 0.743659 1 Sb py - 10 -0.535169 1 Sb px 11 -0.439742 1 Sb py - 7 -0.156678 1 Sb px - + 15 1.028475 1 Sb pz 12 -0.608161 1 Sb pz + 14 0.559323 1 Sb py 11 -0.330740 1 Sb py + 9 -0.178048 1 Sb pz + Vector 17 Occ=1.000000D+00 E=-3.913917D+00 - MO Center= -1.1D-16, -2.3D-16, -1.7D-16, r^2= 2.4D-01 + MO Center= 2.4D-16, 5.4D-17, 2.0D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.905410 1 Sb py 13 -0.743592 1 Sb px - 11 -0.535389 1 Sb py 10 0.439703 1 Sb px - 8 -0.156743 1 Sb py - + 14 0.916814 1 Sb py 11 -0.542133 1 Sb py + 15 -0.522092 1 Sb pz 13 0.509632 1 Sb px + 12 0.308725 1 Sb pz 10 -0.301357 1 Sb px + 8 -0.158717 1 Sb py + Vector 18 Occ=1.000000D+00 E=-3.913917D+00 - MO Center= 1.3D-17, 9.6D-18, 2.9D-16, r^2= 2.4D-01 + MO Center= -6.6D-18, 2.0D-16, 5.4D-16, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.171309 1 Sb pz 12 -0.692621 1 Sb pz - 9 -0.202775 1 Sb pz - + 13 1.053983 1 Sb px 10 -0.623244 1 Sb px + 14 -0.468468 1 Sb py 11 0.277016 1 Sb py + 15 0.206180 1 Sb pz 7 -0.182463 1 Sb px + Vector 19 Occ=1.000000D+00 E=-1.436753D+00 - MO Center= -2.8D-17, -4.4D-17, -9.7D-17, r^2= 3.4D-01 + MO Center= 5.0D-16, -4.1D-17, -4.4D-17, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.563743 1 Sb dyz 30 0.974003 1 Sb dxz - 26 -0.575048 1 Sb dyz 24 -0.358178 1 Sb dxz - + 31 1.003504 1 Sb dyy 28 -0.799685 1 Sb dxx + 25 -0.369027 1 Sb dyy 22 0.294075 1 Sb dxx + 33 -0.203820 1 Sb dzz + Vector 20 Occ=1.000000D+00 E=-1.436753D+00 - MO Center= -2.5D-16, 1.6D-16, 2.6D-17, r^2= 3.4D-01 + MO Center= 1.9D-16, 7.7D-18, -1.1D-16, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.492462 1 Sb dxz 32 -0.960267 1 Sb dyz - 24 -0.548835 1 Sb dxz 29 0.502942 1 Sb dxy - 26 0.353127 1 Sb dyz 23 -0.184951 1 Sb dxy - + 33 1.042367 1 Sb dzz 28 -0.700683 1 Sb dxx + 27 -0.383318 1 Sb dzz 31 -0.341684 1 Sb dyy + 22 0.257668 1 Sb dxx + Vector 21 Occ=1.000000D+00 E=-1.436753D+00 - MO Center= 6.1D-16, -5.1D-16, 7.6D-17, r^2= 3.4D-01 + MO Center= -1.1D-17, 3.2D-17, -6.0D-16, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.763782 1 Sb dxy 23 -0.648610 1 Sb dxy - 30 -0.476100 1 Sb dxz 32 0.187673 1 Sb dyz - 24 0.175080 1 Sb dxz - + 30 1.840181 1 Sb dxz 24 -0.676705 1 Sb dxz + Vector 22 Occ=1.000000D+00 E=-1.436753D+00 - MO Center= -1.8D-16, 1.5D-16, -1.4D-16, r^2= 3.4D-01 + MO Center= 3.0D-16, 1.9D-16, 3.7D-18, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.060483 1 Sb dyy 28 -0.614513 1 Sb dxx - 33 -0.445971 1 Sb dzz 25 -0.389980 1 Sb dyy - 22 0.225980 1 Sb dxx 27 0.164000 1 Sb dzz - + 29 1.837225 1 Sb dxy 23 -0.675618 1 Sb dxy + Vector 23 Occ=1.000000D+00 E=-1.436753D+00 - MO Center= 4.0D-16, 4.4D-17, -4.3D-16, r^2= 3.4D-01 + MO Center= 3.1D-18, 1.1D-16, -8.7D-17, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.963426 1 Sb dzz 28 -0.865128 1 Sb dxx - 27 -0.354288 1 Sb dzz 22 0.318140 1 Sb dxx - 29 -0.172389 1 Sb dxy - + 32 1.835834 1 Sb dyz 26 -0.675106 1 Sb dyz + Vector 24 Occ=1.000000D+00 E=-4.405251D-01 - MO Center= 1.9D-16, 1.1D-16, -3.3D-16, r^2= 1.7D+00 + MO Center= 3.0D-16, -2.0D-15, -3.0D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.650645 1 Sb s 4 0.542788 1 Sb s 6 0.466997 1 Sb s 3 0.238445 1 Sb s - - Vector 25 Occ=0.000000D+00 E=-9.144217D-02 - MO Center= -9.3D-15, -5.8D-15, -6.8D-15, r^2= 3.2D+00 + + Vector 25 Occ=0.000000D+00 E=-9.144213D-02 + MO Center= -5.1D-15, 6.6D-16, -1.5D-14, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.594321 1 Sb py 16 0.461571 1 Sb px - 14 -0.310212 1 Sb py 20 -0.290761 1 Sb py - 13 -0.240922 1 Sb px 19 -0.225815 1 Sb px - 18 -0.171217 1 Sb pz - - Vector 26 Occ=0.000000D+00 E=-9.144217D-02 - MO Center= -4.1D-15, 1.8D-15, 1.4D-15, r^2= 3.2D+00 + 17 0.634206 1 Sb py 16 -0.439732 1 Sb px + 14 -0.331031 1 Sb py 20 -0.310273 1 Sb py + 13 0.229523 1 Sb px 19 0.215130 1 Sb px + + Vector 26 Occ=0.000000D+00 E=-9.144213D-02 + MO Center= -3.7D-16, -1.4D-15, -1.8D-14, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.560218 1 Sb px 17 -0.492272 1 Sb py - 13 -0.292412 1 Sb px 19 -0.274077 1 Sb px - 14 0.256947 1 Sb py 20 0.240836 1 Sb py - 18 -0.198506 1 Sb pz - - Vector 27 Occ=0.000000D+00 E=-9.144217D-02 - MO Center= -1.4D-14, 1.4D-16, 4.5D-14, r^2= 3.2D+00 + 16 0.634145 1 Sb px 17 0.439701 1 Sb py + 13 -0.330999 1 Sb px 19 -0.310244 1 Sb px + 14 -0.229507 1 Sb py 20 -0.215115 1 Sb py + + Vector 27 Occ=0.000000D+00 E=-9.144213D-02 + MO Center= 6.5D-15, 3.9D-15, -4.1D-13, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.725852 1 Sb pz 15 -0.378866 1 Sb pz - 21 -0.355110 1 Sb pz 16 0.262086 1 Sb px - 12 0.171305 1 Sb pz - + 18 0.771671 1 Sb pz 15 -0.402782 1 Sb pz + 21 -0.377526 1 Sb pz 12 0.182119 1 Sb pz + Vector 28 Occ=0.000000D+00 E= 1.461131D-01 - MO Center= -3.9D-14, 4.5D-14, -4.9D-14, r^2= 6.3D+00 + MO Center= 1.4D-14, 1.3D-13, -1.2D-11, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.050756 1 Sb s 5 -1.892534 1 Sb s @@ -72597,79 +87301,72 @@ set dft:direct F 39 -1.258171 1 Sb dzz 28 -0.506273 1 Sb dxx 31 -0.506273 1 Sb dyy 33 -0.506273 1 Sb dzz 4 -0.430587 1 Sb s 3 -0.345991 1 Sb s - - Vector 29 Occ=0.000000D+00 E= 1.888507D-01 - MO Center= 8.5D-15, -4.6D-14, 9.6D-15, r^2= 7.1D+00 + + Vector 29 Occ=0.000000D+00 E= 1.888512D-01 + MO Center= -2.5D-14, 8.5D-16, -7.7D-15, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.277761 1 Sb py 17 1.237374 1 Sb py - 14 -0.429736 1 Sb py 19 -0.247402 1 Sb px - 16 -0.239583 1 Sb px 21 -0.204856 1 Sb pz - 18 -0.198381 1 Sb pz 11 0.186381 1 Sb py - - Vector 30 Occ=0.000000D+00 E= 1.888507D-01 - MO Center= 2.4D-14, 1.0D-14, 3.9D-14, r^2= 7.1D+00 + 19 1.303451 1 Sb px 16 1.262252 1 Sb px + 13 -0.438376 1 Sb px 20 0.191995 1 Sb py + 10 0.190129 1 Sb px 17 0.185927 1 Sb py + + Vector 30 Occ=0.000000D+00 E= 1.888512D-01 + MO Center= 2.0D-14, -1.1D-13, -7.5D-15, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.012941 1 Sb px 16 0.980925 1 Sb px - 21 0.778941 1 Sb pz 18 0.754321 1 Sb pz - 13 -0.340672 1 Sb px 20 0.321011 1 Sb py - 17 0.310864 1 Sb py 15 -0.261973 1 Sb pz - - Vector 31 Occ=0.000000D+00 E= 1.888507D-01 - MO Center= -3.9D-15, 9.2D-17, 1.8D-14, r^2= 7.1D+00 + 20 1.303449 1 Sb py 17 1.262250 1 Sb py + 14 -0.438376 1 Sb py 19 -0.191995 1 Sb px + 11 0.190128 1 Sb py 16 -0.185926 1 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.888512D-01 + MO Center= 3.5D-15, -2.0D-14, 1.2D-11, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.042656 1 Sb pz 18 1.009700 1 Sb pz - 19 -0.805351 1 Sb px 16 -0.779896 1 Sb px - 15 -0.350666 1 Sb pz 13 0.270855 1 Sb px - 12 0.152088 1 Sb pz - + 21 1.317514 1 Sb pz 18 1.275870 1 Sb pz + 15 -0.443106 1 Sb pz 12 0.192180 1 Sb pz + Vector 32 Occ=0.000000D+00 E= 3.110413D-01 - MO Center= 3.2D-14, -2.9D-17, -4.5D-14, r^2= 2.8D+00 + MO Center= 1.4D-15, -2.2D-16, 2.0D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.981030 1 Sb dxx 39 -0.796991 1 Sb dzz - 28 -0.307356 1 Sb dxx 33 0.249697 1 Sb dzz - 37 -0.184039 1 Sb dyy - + 34 0.970046 1 Sb dxx 39 -0.816686 1 Sb dzz + 28 -0.303915 1 Sb dxx 33 0.255868 1 Sb dzz + 37 -0.153360 1 Sb dyy + Vector 33 Occ=0.000000D+00 E= 3.110413D-01 - MO Center= -7.2D-15, 1.6D-15, -2.1D-14, r^2= 2.8D+00 + MO Center= -7.8D-16, 1.3D-14, 1.7D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.026541 1 Sb dyy 39 -0.672653 1 Sb dzz - 34 -0.353888 1 Sb dxx 31 -0.321615 1 Sb dyy - 33 0.210742 1 Sb dzz - + 37 1.031570 1 Sb dyy 39 -0.648598 1 Sb dzz + 34 -0.382972 1 Sb dxx 31 -0.323191 1 Sb dyy + 33 0.203206 1 Sb dzz + Vector 34 Occ=0.000000D+00 E= 3.110413D-01 - MO Center= 1.6D-15, -9.8D-16, 1.4D-15, r^2= 2.8D+00 + MO Center= -1.2D-14, -1.5D-14, 5.7D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.555128 1 Sb dxz 35 -0.759129 1 Sb dxy - 38 -0.517944 1 Sb dyz 30 -0.487221 1 Sb dxz - 29 0.237835 1 Sb dxy 24 0.163081 1 Sb dxz - 32 0.162272 1 Sb dyz - + 35 1.673401 1 Sb dxy 36 -0.672098 1 Sb dxz + 29 -0.524276 1 Sb dxy 30 0.210568 1 Sb dxz + 23 0.175484 1 Sb dxy + Vector 35 Occ=0.000000D+00 E= 3.110413D-01 - MO Center= 2.9D-15, -2.3D-15, -5.4D-16, r^2= 2.8D+00 + MO Center= -1.8D-15, 3.4D-15, 1.9D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.565094 1 Sb dxy 38 -0.738242 1 Sb dyz - 36 0.518119 1 Sb dxz 29 -0.490344 1 Sb dxy - 32 0.231291 1 Sb dyz 23 0.164126 1 Sb dxy - 30 -0.162326 1 Sb dxz - + 36 1.391808 1 Sb dxz 38 -0.970422 1 Sb dyz + 35 0.619774 1 Sb dxy 30 -0.436053 1 Sb dxz + 32 0.304033 1 Sb dyz 29 -0.194175 1 Sb dxy + Vector 36 Occ=0.000000D+00 E= 3.110413D-01 - MO Center= 1.3D-15, -1.2D-16, 2.5D-15, r^2= 2.8D+00 + MO Center= 2.8D-15, 1.8D-15, 2.4D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.565152 1 Sb dyz 36 0.759010 1 Sb dxz - 32 -0.490362 1 Sb dyz 35 0.487001 1 Sb dxy - 30 -0.237798 1 Sb dxz 26 0.164132 1 Sb dyz - 29 -0.152577 1 Sb dxy - + 38 1.519956 1 Sb dyz 36 0.934946 1 Sb dxz + 32 -0.476202 1 Sb dyz 30 -0.292918 1 Sb dxz + 35 0.280319 1 Sb dxy 26 0.159392 1 Sb dyz + Vector 37 Occ=0.000000D+00 E= 8.040121D-01 - MO Center= 7.1D-15, -2.6D-15, 3.9D-15, r^2= 4.1D+00 + MO Center= -4.7D-15, -8.8D-15, 4.4D-13, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.760005 1 Sb s 34 -2.601316 1 Sb dxx @@ -72677,38 +87374,73 @@ set dft:direct F 28 -1.040928 1 Sb dxx 31 -1.040928 1 Sb dyy 33 -1.040928 1 Sb dzz 5 0.769267 1 Sb s 4 -0.511905 1 Sb s - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 8 9 7 12 - overlap 1.000 1.000 0.813 0.790 0.816 1.000 0.733 0.766 0.691 0.898 + beta 1 2 4 3 5 6 8 7 9 13 + overlap 1.000 1.000 0.813 0.761 0.933 1.000 0.992 0.908 0.916 0.677 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 10 13 14 15 17 16 18 22 23 - overlap 0.875 0.876 0.972 0.965 1.000 0.808 0.833 0.975 0.990 0.987 + beta 14 14 10 12 15 17 16 18 19 20 + overlap 0.605 0.784 0.686 0.731 1.000 0.804 0.866 0.691 0.885 0.887 alpha 21 22 23 24 25 26 27 28 29 30 - beta 19 21 20 24 26 27 25 28 29 31 - overlap 0.819 0.823 0.645 1.000 0.791 0.899 0.701 1.000 0.956 0.806 + beta 21 23 22 24 27 26 25 28 29 30 + overlap 0.881 0.839 0.951 1.000 0.897 0.903 0.887 1.000 0.755 0.680 alpha 31 32 33 34 35 36 37 38 39 - beta 30 32 33 36 35 35 37 38 39 - overlap 0.774 0.977 0.977 0.798 0.733 0.678 1.000 1.000 1.000 + beta 31 33 32 35 36 34 37 38 39 + overlap 0.899 0.936 0.936 0.809 0.593 0.738 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 3.7507 (Exact = 3.7500) + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 5.00D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +dft: 1-e 6 6 6 2.00E-3 2.50E-3 3.00E-3 3.24E-4 3.26E-4 3.28E-4 5.47E-5 0.0 0.0 0.0 +dft: gues 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +dft: xc 6 6 6 1.7 1.7 1.7 1.7 1.7 1.7 0.28 0.0 0.0 0.0 +dft:xcrho 54 63 66 0.17 0.18 0.18 0.17 0.18 0.18 2.77E-3 0.0 0.0 0.0 +dft:tabcd 54 63 66 0.24 0.24 0.25 0.24 0.24 0.25 3.82E-3 0.0 0.0 0.0 +dft:ebf 54 63 66 6.00E-2 6.32E-2 6.90E-2 6.19E-2 6.38E-2 6.61E-2 1.00E-3 0.0 0.0 0.0 +dft:excf 54 63 66 5.70E-2 5.87E-2 6.20E-2 5.63E-2 5.94E-2 6.21E-2 9.40E-4 0.0 0.0 0.0 +dft:diag 13 13 13 5.00E-3 5.00E-3 5.00E-3 3.36E-3 3.36E-3 3.37E-3 2.59E-4 0.0 0.0 0.0 +dft:vcoul 6 6 6 0.0 0.0 0.0 4.86E-5 5.10E-5 5.29E-5 8.82E-6 0.0 0.0 0.0 +dft:bld12 12 12 12 2.00E-3 2.50E-3 3.00E-3 1.93E-3 1.93E-3 1.94E-3 1.61E-4 0.0 0.0 0.0 +dft:diis 6 6 6 4.00E-3 5.25E-3 6.00E-3 6.13E-3 6.13E-3 6.13E-3 1.02E-3 0.0 0.0 0.0 +dft:fockb 6 6 6 1.7 1.7 1.7 1.7 1.7 1.7 0.28 0.0 0.0 0.0 +dft:dgemm 91 91 91 1.00E-3 2.75E-3 4.00E-3 5.68E-3 5.79E-3 5.83E-3 6.41E-5 0.0 0.0 0.0 +dft:scfen 1 1 1 6.00E-3 6.75E-3 7.00E-3 7.27E-3 7.27E-3 7.27E-3 7.27E-3 0.0 0.0 0.0 +dft:scf 1 1 1 1.8 1.9 1.9 1.9 1.9 1.9 1.9 0.0 0.0 0.0 +dft:total 1 1 1 1.9 1.9 1.9 1.9 1.9 1.9 1.9 0.0 0.0 0.0 + + The average no. of pstat calls per process was 4.02D+02 + with a timing overhead of 2.01D-04s - Task times cpu: 16.1s wall: 16.2s + Task times cpu: 1.9s wall: 1.9s + + + NWChem Input Module + ------------------- + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -72719,11 +87451,12 @@ set dft:direct F ------------------------------ create destroy get put acc scatter gather read&inc -calls: 2.68e+04 2.68e+04 3.69e+05 2.86e+05 8.38e+04 0 0 4.49e+04 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 1.59e+09 3.45e+08 1.02e+09 0.00e+00 0.00e+00 3.59e+05 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 790920 bytes +calls: 2.68e+04 2.68e+04 2.13e+05 1.51e+05 3.57e+04 0 0 3.46e+04 +number of processes/call 1.25e+00 1.25e+00 1.54e+00 0.00e+00 0.00e+00 +bytes total: 9.10e+08 2.84e+08 4.34e+08 0.00e+00 0.00e+00 2.77e+05 +bytes remote: 4.99e+07 2.26e+07 4.10e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 766584 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -72732,25 +87465,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 23 49 + maximum number of blocks 23 54 current total bytes 0 0 - maximum total bytes 8469120 32217464 - maximum total K-bytes 8470 32218 - maximum total M-bytes 9 33 - - - NWChem Input Module - ------------------- - - - - - + maximum total bytes 2931176 32217464 + maximum total K-bytes 2932 32218 + maximum total M-bytes 3 33 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong @@ -72758,23 +87484,25 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- + + AUTHORS + ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, - J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, + S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. Wong, Z. Zhang. + A. T. Wong, Z. Zhang. - Total times cpu: 2636.0s wall: 2638.9s + Total times cpu: 196.4s wall: 200.0s